BEGIN IONS TITLE=CCMSLIB00010101988 PEPMASS=223.051192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_65_Phenazine1CarboxylicAcid-PCA_1_Rg70to1050-CE102040-10ugmL-S1_Run339.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phenazine-1-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O INCHI=InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17) INCHIAUX=JGCSKOVQDXEQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010101988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010101988 SCANS=506 66.79527282714844 6937.0068359375 74.76895141601562 6858.4306640625 79.1801528930664 7733.22998046875 86.13489532470703 6624.66748046875 87.82698059082031 7444.51953125 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211.4454803466797 18907.75390625 223.02745056152344 286552.75 223.05088806152344 480545.375 224.0570526123047 25572.048828125 END IONS BEGIN IONS TITLE=CCMSLIB00010101990 PEPMASS=405.181473 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_12_Indole3ButyricAcid-IBA_1_Rg70to1050-CE102040-10ugmL-S1_Run70.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-butyric acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010101990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010101990 SCANS=603 65.32867431640625 3366.552490234375 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INCHI=InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14) INCHIAUX=PRPINYUDVPFIRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010101991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010101991 SCANS=614 52.97066116333008 2984.261962890625 54.453590393066406 3175.8173828125 93.70653533935547 3274.439697265625 97.06624603271484 3417.187744140625 99.92574310302734 10008.3076171875 104.36223602294922 4029.01318359375 110.50521087646484 3234.230224609375 115.92040252685547 7167.68408203125 123.08169555664062 4430.8701171875 141.0709686279297 1591712.25 142.07464599609375 19720.255859375 143.04981994628906 5503.1591796875 185.0107879638672 5230.9541015625 185.02874755859375 4751.2470703125 185.0607147216797 22766.123046875 185.07949829101562 6559.5771484375 185.1179962158203 10969.6572265625 185.1562957763672 3976.318115234375 199.85174560546875 5164.73974609375 203.68589782714844 3319.621337890625 209.9329376220703 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ORGANISM=BERKELEY-LAB NAME=1-Naphthaleneacetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C=CC=C2CC(=O)O INCHI=InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14) INCHIAUX=PRPINYUDVPFIRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010101992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010101992 SCANS=605 60.311302185058594 3156.90673828125 70.33653259277344 2787.685302734375 72.31465911865234 2721.1474609375 97.06546783447266 4389.865234375 99.92572784423828 5767.57861328125 114.37449645996094 3191.479248046875 136.287109375 3429.68310546875 141.07102966308594 709400.6875 142.07432556152344 6786.4853515625 143.04989624023438 6526.36328125 161.9508514404297 3085.706298828125 185.01177978515625 4711.49853515625 185.02992248535156 3558.053955078125 185.06097412109375 9962.0830078125 185.11773681640625 4982.9580078125 209.8917999267578 4478.18310546875 END IONS BEGIN IONS 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FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_12_Indole3ButyricAcid-IBA_1_Rg70to1050-CE205060-10ugmL-S1_Run71.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-butyric acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010101993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010101993 SCANS=603 56.437068939208984 3966.908447265625 70.7601547241211 3590.72802734375 82.06632995605469 3637.8671875 116.05042266845703 15060.4267578125 158.09718322753906 12848.2109375 202.08721923828125 87289.21875 218.70445251464844 4602.00341796875 405.17315673828125 11405.3515625 END IONS BEGIN IONS TITLE=CCMSLIB00010101996 PEPMASS=336.163318 CHARGE=1 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FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_58_3HydroxyAnthranilicAcid-HAnA_1_Rg80to1200-CE102040-10ugmL-S1_Run304.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-anthranilic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=C(C(=C1)O)N)C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102021 SCANS=686 76.44171142578125 17283.9296875 91.01863861083984 320148.125 92.4423599243164 19672.53515625 107.03739929199219 353035.8125 107.04523468017578 25240.224609375 108.04528045654297 12297269.0 109.04891967773438 41255.41796875 136.30381774902344 15722.4814453125 152.0348663330078 2047392.875 160.75350952148438 18234.666015625 END IONS BEGIN IONS TITLE=CCMSLIB00010102024 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FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_26_GibberellicAcid8-GA8_1_Rg80to1200-CE205060-10ugmL-S1_Run143.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GA8 CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@]12[C@H]3[C@@H]([C@@]45CC(=C)[C@@](C4)(CC[C@H]5[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)O)C(=O)O INCHI=InChI=1S/C19H24O7/c1-8-5-17-7-18(8,25)4-3-10(17)19-6-9(20)13(21)16(2,15(24)26-19)12(19)11(17)14(22)23/h9-13,20-21,25H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11+,12+,13-,16-,17-,18-,19+/m0/s1 INCHIAUX=WZRRJZYYGOOHRC-UQJCXHNCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102095 SCANS=1106 56.90217971801758 5462.63037109375 58.00554656982422 127872.1640625 59.01333236694336 13406.1904296875 65.57193756103516 5574.03759765625 71.01339721679688 6052.62890625 72.99266815185547 13426.9873046875 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146.04745483398438 10916.9453125 166.91058349609375 5613.54736328125 170.13186645507812 4033.566650390625 181.89785766601562 13410.1728515625 183.91310119628906 41310.53515625 184.922119140625 6148.67138671875 198.06710815429688 5316.64404296875 201.9232940673828 5800.39990234375 223.06289672851562 14291.7080078125 240.08935546875 2379136.5 241.09202575683594 10780.365234375 END IONS BEGIN IONS TITLE=CCMSLIB00010102073 PEPMASS=503.167574 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_48_MetaTopolin-mT_1_Rg80to1200-CE102040-10ugmL-S1_Run254.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=meta-topolin CollisionEnergy:102040 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=CC(=C1)O)CNC2=NC=NC3=C2NC=N3 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SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102067 SCANS=1128 50.688297271728516 4666.78125 53.038814544677734 6597.25634765625 56.67271423339844 4232.44677734375 77.03874206542969 7440.6103515625 79.05441284179688 45552.41796875 82.44561004638672 5396.46435546875 95.04901123046875 7425.63525390625 106.76204681396484 9957.984375 107.04931640625 4966582.5 107.33760833740234 11263.4658203125 136.06201171875 357834.625 143.0022735595703 5111.455078125 148.06166076660156 80575.1171875 173.0704803466797 7450.16015625 225.07620239257812 11995.50390625 241.12904357910156 20532.564453125 242.10313415527344 9828818.0 243.08326721191406 18097.08203125 244.69769287109375 5182.00927734375 END IONS BEGIN IONS TITLE=CCMSLIB00010102070 PEPMASS=264.084342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_48_MetaTopolin-mT_1_Rg80to1200-CE102040-10ugmL-S1_Run252.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=meta-topolin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=CC(=C1)O)CNC2=NC=NC3=C2NC=N3 INCHI=InChI=1S/C12H11N5O/c18-9-3-1-2-8(4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17) INCHIAUX=BUDWTFCZGZYQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102070 SCANS=1133 50.758880615234375 2812.48388671875 56.72805404663086 3587.40234375 74.38139343261719 3368.4892578125 92.43160247802734 4118.09765625 97.2849349975586 3026.625244140625 114.5676040649414 3227.93798828125 126.67644500732422 3179.272216796875 264.0846252441406 993188.125 END IONS BEGIN IONS TITLE=CCMSLIB00010102072 PEPMASS=280.057878 CHARGE=1 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294.9989929199219 3271.478271484375 298.0589599609375 6228.28955078125 END IONS BEGIN IONS TITLE=CCMSLIB00010102068 PEPMASS=242.10295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_48_MetaTopolin-mT_1_Rg80to1200-CE205060-10ugmL-S1_Run253.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=meta-topolin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=CC(=C1)O)CNC2=NC=NC3=C2NC=N3 INCHI=InChI=1S/C12H11N5O/c18-9-3-1-2-8(4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17) INCHIAUX=BUDWTFCZGZYQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102068 SCANS=1142 51.02339172363281 15862.7353515625 53.03891372680664 61543.875 55.01826858520508 11386.8271484375 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ORGANISM=BERKELEY-LAB NAME=meta-topolin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=CC(=C1)O)CNC2=NC=NC3=C2NC=N3 INCHI=InChI=1S/C12H11N5O/c18-9-3-1-2-8(4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17) INCHIAUX=BUDWTFCZGZYQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102071 SCANS=1148 54.738338470458984 3540.311767578125 65.84659576416016 3173.6162109375 69.96783447265625 2753.119873046875 72.31846618652344 3033.76171875 73.99124908447266 5397.4970703125 92.42547607421875 3629.598388671875 264.0845642089844 464855.375 END IONS BEGIN IONS TITLE=CCMSLIB00010102075 PEPMASS=280.058006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_48_MetaTopolin-mT_1_Rg80to1200-CE205060-10ugmL-S1_Run253.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=meta-topolin CollisionEnergy:205060 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=CC(=C1)O)CNC2=NC=NC3=C2NC=N3 INCHI=InChI=1S/C12H11N5O/c18-9-3-1-2-8(4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17) INCHIAUX=BUDWTFCZGZYQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102075 SCANS=1157 64.31041717529297 3194.619384765625 189.0536651611328 4269.99169921875 192.02032470703125 3987.120361328125 250.3509521484375 3165.447265625 272.6459045410156 2993.01123046875 280.05810546875 10771.5146484375 298.05926513671875 6021.0517578125 END IONS BEGIN IONS TITLE=CCMSLIB00010102069 PEPMASS=240.089091 CHARGE=1 MSLEVEL=2 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FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_48_MetaTopolin-mT_1_Rg80to1200-CE205060-10ugmL-S1_Run255.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=meta-topolin CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=CC(=C1)O)CNC2=NC=NC3=C2NC=N3 INCHI=InChI=1S/C12H11N5O/c18-9-3-1-2-8(4-9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17) INCHIAUX=BUDWTFCZGZYQHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102074 SCANS=1049 77.07413482666016 3911.6982421875 81.17489624023438 4074.058837890625 92.43936157226562 4718.8154296875 98.02485656738281 4446.6845703125 106.02851104736328 16350.208984375 107.03597259521484 5658.607421875 132.03147888183594 26635.193359375 132.045166015625 9586.716796875 133.03933715820312 627594.6875 134.04713439941406 304168.40625 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INCHI=InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 INCHIAUX=GOSWTRUMMSCNCW-HNNGNKQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102081 SCANS=1058 53.74528121948242 4896.052734375 56.20183181762695 4645.58642578125 60.57421875 4171.6376953125 86.12542724609375 3932.142578125 134.04708862304688 62998.6015625 134.25843811035156 4478.802734375 140.12918090820312 4393.8837890625 148.82424926757812 5382.44287109375 153.2787322998047 4583.376953125 156.75311279296875 5032.1337890625 188.09381103515625 9570.029296875 200.09426879882812 25571.474609375 218.1045379638672 463001.71875 259.5254211425781 4315.03857421875 266.0888671875 28498.435546875 350.14703369140625 137035.828125 389.8359375 4378.06494140625 639.6411743164062 6154.44775390625 END IONS BEGIN IONS TITLE=CCMSLIB00010102082 PEPMASS=329.005081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_79_PyrroloquinolineQuinone-PQQ_1_Rg80to1200-CE102040-10ugmL-S1_Run411.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pyrroloquinoline quinone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102082 SCANS=1064 63.71049118041992 3626.728515625 68.22203826904297 2916.7587890625 75.41292572021484 3294.796630859375 89.67147827148438 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INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102083 SCANS=1061 51.04615783691406 3262.137451171875 60.57929229736328 2849.859619140625 65.99822998046875 11215.90625 70.62197875976562 3218.62646484375 83.53616333007812 3035.61962890625 115.0302505493164 4934.6279296875 141.04542541503906 21631.537109375 142.02999877929688 15041.0498046875 146.85946655273438 3201.873046875 158.0746612548828 3725.678466796875 169.04029846191406 51700.66015625 170.02398681640625 25892.8203125 187.05186462402344 3824.001220703125 196.02804565429688 12843.2333984375 197.03509521484375 56877.76953125 241.02532958984375 103476.6796875 285.0145568847656 28550.642578125 329.00469970703125 3915.589111328125 END IONS BEGIN IONS TITLE=CCMSLIB00010102084 PEPMASS=437.216519 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_40_TransZeatin-tZ_1_Rg70to1050-CE205060-10ugmL-S1_Run213.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trans-zeatin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C/C(=C\CNC1=NC=NC2=C1NC=N2)/CO INCHI=InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ INCHIAUX=UZKQTCBAMSWPJD-FARCUNLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102084 SCANS=1370 52.788272857666016 3054.01171875 59.80629348754883 3039.835693359375 69.87144470214844 3854.945556640625 76.07906341552734 3513.964599609375 77.97159576416016 3727.06201171875 103.33390045166016 3537.427001953125 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SMILES=C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102085 SCANS=1176 62.20786666870117 3686.26611328125 80.0667495727539 3503.89208984375 83.37655639648438 3568.51611328125 93.3994369506836 3269.270751953125 98.98420715332031 4012.814697265625 106.0938491821289 3654.365234375 183.42808532714844 3641.59375 213.02899169921875 5712.15380859375 214.0133819580078 5664.2724609375 223.01394653320312 46557.1484375 241.0235595703125 62235.59375 259.0348815917969 4072.02197265625 267.00225830078125 12025.1103515625 269.0180358886719 15222.525390625 275.028076171875 4471.14990234375 285.01251220703125 61680.30859375 313.00628662109375 25011.943359375 331.016845703125 350365.96875 350.5205078125 4211.5849609375 END IONS BEGIN IONS TITLE=CCMSLIB00010102086 PEPMASS=331.016454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_79_PyrroloquinolineQuinone-PQQ_1_Rg80to1200-CE205060-10ugmL-S1_Run410.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pyrroloquinoline quinone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)O)C(=O)O INCHI=InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=MMXZSJMASHPLLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102086 SCANS=1185 82.43982696533203 4185.81298828125 98.98416900634766 6082.99853515625 127.02861785888672 5552.43212890625 129.0045928955078 3107.27978515625 146.49314880371094 3489.616455078125 157.04002380371094 4275.0068359375 167.02517700195312 5161.22021484375 168.00755310058594 4336.5810546875 195.0192108154297 13654.0966796875 196.00344848632812 7640.01123046875 213.0292205810547 16909.9765625 214.0133056640625 105365.65625 223.01368713378906 52308.390625 232.02334594726562 35877.0625 241.0237274169922 74937.3125 259.03369140625 10954.5625 267.0023498535156 3841.1240234375 269.0165100097656 10722.7822265625 285.0119934082031 13368.447265625 313.0086975097656 4960.8369140625 329.3546142578125 4622.78173828125 331.01654052734375 130378.421875 END IONS BEGIN IONS TITLE=CCMSLIB00010102087 PEPMASS=254.0428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_42_Kinetin-KT_1_Rg80to1200-CE205060-10ugmL-S1_Run222.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102087 SCANS=1197 67.2677001953125 3466.56103515625 146.2001953125 3262.35693359375 150.38990783691406 3199.729736328125 168.2693634033203 3462.999267578125 169.3438720703125 3139.265625 228.1757354736328 3223.29736328125 END IONS BEGIN IONS TITLE=CCMSLIB00010102088 PEPMASS=352.158246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_46_TransZeatinRiboside-tZR_1_Rg80to1200-CE205060-10ugmL-S1_Run243.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trans-zeatin-riboside CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO INCHI=InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 INCHIAUX=GOSWTRUMMSCNCW-HNNGNKQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102088 SCANS=1208 55.01809310913086 15639.7001953125 57.033939361572266 32388.44921875 62.15076446533203 12463.4375 67.05458068847656 24621.8046875 71.01287078857422 15848.71875 85.02820587158203 12878.1435546875 89.59274291992188 10789.033203125 104.44007873535156 12811.9931640625 119.03500366210938 19899.33984375 125.45176696777344 10597.1708984375 126.50105285644531 10716.3544921875 127.5967788696289 11904.328125 135.6988067626953 12946.591796875 136.0620880126953 2394103.25 137.04539489746094 22664.37890625 148.06219482421875 110486.71875 158.0406494140625 13306.18359375 159.06687927246094 40331.13671875 175.09751892089844 19636.2578125 185.08250427246094 159129.671875 187.08599853515625 12944.3857421875 202.10877990722656 157369.90625 206.39254760742188 11240.9189453125 220.11924743652344 1994764.0 226.15365600585938 11912.7265625 352.1583251953125 587982.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102089 PEPMASS=352.15804 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_46_TransZeatinRiboside-tZR_1_Rg80to1200-CE102040-10ugmL-S1_Run242.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trans-zeatin-riboside CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C/C(=C\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO INCHI=InChI=1S/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1 INCHIAUX=GOSWTRUMMSCNCW-HNNGNKQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102089 SCANS=1205 52.010066986083984 8396.6416015625 64.06074523925781 12588.8466796875 66.17830657958984 10136.8984375 76.77434539794922 9541.6298828125 95.473388671875 8456.625 136.06198120117188 820333.5625 148.06187438964844 50666.7578125 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FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_7_AnthranilicAcid-ANT_1_Rg80to1200-CE102040-10ugmL-S1_Run44.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102098 SCANS=1290 55.296504974365234 2729.135498046875 63.6968879699707 2728.31982421875 90.90699768066406 2786.264892578125 92.04924011230469 12713.6572265625 120.04440307617188 160347.671875 123.68417358398438 2826.668212890625 155.536865234375 2940.068359375 158.05337524414062 3058.871337890625 END IONS BEGIN IONS TITLE=CCMSLIB00010102099 PEPMASS=138.054828 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_7_AnthranilicAcid-ANT_1_Rg80to1200-CE205060-10ugmL-S1_Run45.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102099 SCANS=1286 57.830474853515625 3566.69970703125 65.03863525390625 10317.77734375 66.77423858642578 4687.853515625 92.04937744140625 72201.109375 100.39630126953125 4162.7099609375 111.58030700683594 3890.366943359375 120.04432678222656 250547.078125 143.510009765625 4866.17041015625 153.88626098632812 4276.33984375 END IONS BEGIN IONS TITLE=CCMSLIB00010102126 PEPMASS=120.044261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_7_AnthranilicAcid-ANT_1_Rg80to1200-CE205060-10ugmL-S1_Run45.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102126 SCANS=1343 51.632972717285156 10549.5517578125 51.635929107666016 8904.0712890625 53.56401443481445 10819.796875 65.03870391845703 1301846.75 75.61006164550781 11725.849609375 92.04947662353516 3455256.0 102.2719497680664 10327.837890625 110.05994415283203 90426.5859375 110.64645385742188 10799.1103515625 120.04438018798828 1908630.0 137.77638244628906 11508.9189453125 END IONS BEGIN IONS TITLE=CCMSLIB00010102100 PEPMASS=136.040312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_7_AnthranilicAcid-ANT_1_Rg80to1200-CE102040-10ugmL-S1_Run46.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102100 SCANS=1155 75.611083984375 2741.232666015625 84.76884460449219 2881.7587890625 88.02823638916016 2986.12158203125 92.05039978027344 351915.375 93.0346908569336 6785.685546875 104.34793090820312 4472.3603515625 135.894775390625 3996.3720703125 136.04013061523438 37131.16796875 136.86224365234375 18617.509765625 END IONS BEGIN IONS TITLE=CCMSLIB00010102102 PEPMASS=295.069463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_7_AnthranilicAcid-ANT_1_Rg80to1200-CE102040-10ugmL-S1_Run46.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:102040 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102102 SCANS=1163 67.29454040527344 3622.808837890625 74.00308227539062 3850.771240234375 92.05029296875 78685.1953125 122.72595977783203 3197.441650390625 136.04014587402344 421865.8125 152.39886474609375 3452.698486328125 295.0696105957031 52661.40234375 318.1233825683594 3375.18212890625 END IONS BEGIN IONS TITLE=CCMSLIB00010102101 PEPMASS=136.040087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_7_AnthranilicAcid-ANT_1_Rg80to1200-CE205060-10ugmL-S1_Run47.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102101 SCANS=1151 60.5113639831543 2938.630859375 66.86483001708984 3122.595947265625 92.05040740966797 840364.75 93.03411865234375 7603.57861328125 93.05348205566406 4818.1494140625 98.02767181396484 3154.013427734375 104.35467529296875 3760.21826171875 128.3145751953125 3028.2275390625 136.0403594970703 38502.70703125 136.8625030517578 10828.111328125 148.60110473632812 3372.1357421875 END IONS BEGIN IONS TITLE=CCMSLIB00010102103 PEPMASS=295.069429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_7_AnthranilicAcid-ANT_1_Rg80to1200-CE205060-10ugmL-S1_Run47.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)C(=O)O)N INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102103 SCANS=1158 65.88260650634766 3890.58447265625 66.40835571289062 3074.509765625 66.781982421875 4360.57470703125 82.44820404052734 3958.9658203125 91.5655288696289 3165.43603515625 92.05034637451172 247666.8125 104.35084533691406 3579.683837890625 117.2344741821289 3909.28369140625 118.72310638427734 3422.37841796875 136.04014587402344 315218.28125 158.06539916992188 3338.2998046875 293.1151428222656 3309.77783203125 295.06939697265625 26041.255859375 312.6748352050781 3402.529541015625 END IONS BEGIN IONS TITLE=CCMSLIB00010102104 PEPMASS=192.065569 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_63_2Oxo23dihydro1Indol3ylAceticAcid-OxoIAA_1_Rg80to1200-CE205060-10ugmL-S1_Run329.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102104 SCANS=1292 57.675655364990234 3874.929931640625 66.77490997314453 3811.4541015625 74.52644348144531 3766.40771484375 91.05464172363281 5826.34423828125 104.33377838134766 3280.3876953125 106.48912048339844 3440.58447265625 118.06526184082031 32582.162109375 118.70624542236328 4332.4541015625 128.0494842529297 109567.6640625 131.13449096679688 3590.18359375 132.0446014404297 23788.474609375 136.90794372558594 3407.53515625 146.06021118164062 1638003.625 150.0580596923828 3188.256103515625 185.2127227783203 3687.583984375 192.06573486328125 103270.125 END IONS BEGIN IONS TITLE=CCMSLIB00010102119 PEPMASS=214.047323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_63_2Oxo23dihydro1Indol3ylAceticAcid-OxoIAA_1_Rg80to1200-CE205060-10ugmL-S1_Run329.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102119 SCANS=1307 50.06215286254883 4642.72265625 54.30998229980469 4859.326171875 55.20874786376953 4759.91064453125 55.8150749206543 4756.59912109375 65.83209228515625 4467.681640625 66.77081298828125 5086.24560546875 70.11955261230469 4941.14892578125 70.1240463256836 4401.56884765625 75.7886962890625 5278.46044921875 82.8248291015625 4746.07177734375 167.6752471923828 5656.35986328125 214.04745483398438 283867.21875 END IONS BEGIN IONS TITLE=CCMSLIB00010102121 PEPMASS=174.055115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_63_2Oxo23dihydro1Indol3ylAceticAcid-OxoIAA_1_Rg80to1200-CE205060-10ugmL-S1_Run329.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102121 SCANS=1308 72.08100891113281 13987.80859375 77.0387954711914 4637.3857421875 91.05424499511719 32479.984375 92.98048400878906 4554.76513671875 104.04969024658203 17573.138671875 117.05757141113281 8263.5224609375 118.06524658203125 163641.859375 128.04957580566406 797303.25 130.0394744873047 12325.46875 132.0355224609375 8431.7880859375 132.04449462890625 474017.28125 146.06021118164062 6045323.5 146.52548217773438 4793.189453125 148.06439208984375 6570.888671875 174.05470275878906 6689.66845703125 174.12782287597656 4871.5615234375 174.47836303710938 4111.70068359375 175.85507202148438 4204.140625 328.3170471191406 4297.490234375 END IONS BEGIN IONS TITLE=CCMSLIB00010102105 PEPMASS=192.0658 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_63_2Oxo23dihydro1Indol3ylAceticAcid-OxoIAA_1_Rg80to1200-CE102040-10ugmL-S1_Run328.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102105 SCANS=1281 52.422889709472656 3054.237060546875 60.52419662475586 3432.619873046875 61.730194091796875 3064.22265625 69.23875427246094 3468.914794921875 69.68452453613281 3034.8505859375 75.3343276977539 3446.53271484375 82.43869018554688 3441.3076171875 118.06600189208984 4656.3359375 128.04981994628906 6217.3935546875 146.06031799316406 1690451.0 189.43075561523438 8290.8525390625 192.0658416748047 196781.9375 END IONS BEGIN IONS TITLE=CCMSLIB00010102116 PEPMASS=214.04753 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_63_2Oxo23dihydro1Indol3ylAceticAcid-OxoIAA_1_Rg80to1200-CE102040-10ugmL-S1_Run328.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102116 SCANS=1295 57.172183990478516 3038.57568359375 73.99010467529297 4043.018310546875 102.00102996826172 7180.298828125 122.38311004638672 2973.192626953125 136.27401733398438 4009.578857421875 149.4537353515625 3029.9248046875 202.4235382080078 3065.986572265625 214.04757690429688 331135.21875 214.12477111816406 6699.609375 END IONS BEGIN IONS TITLE=CCMSLIB00010102120 PEPMASS=174.055298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_63_2Oxo23dihydro1Indol3ylAceticAcid-OxoIAA_1_Rg80to1200-CE102040-10ugmL-S1_Run328.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102120 SCANS=1296 72.08121490478516 9613.4921875 73.99189758300781 3963.674560546875 77.03934478759766 5012.193359375 79.67442321777344 3815.826904296875 97.9507064819336 3835.197509765625 118.0654067993164 57528.9609375 128.04966735839844 105885.21875 130.0395050048828 26120.794921875 132.04457092285156 245448.953125 145.59713745117188 4588.23681640625 145.60765075683594 4450.3310546875 146.06028747558594 6407117.0 146.52655029296875 4820.08056640625 147.0628662109375 6632.95458984375 174.05552673339844 24862.33984375 174.12847900390625 11063.5654296875 190.31689453125 4399.8095703125 265.2857360839844 4433.37939453125 END IONS BEGIN IONS TITLE=CCMSLIB00010102106 PEPMASS=192.065231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_6_2Oxindole3AceticAcid-OxIAA_1_Rg80to1200-CE205060-10ugmL-S1_Run40.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxindole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102106 SCANS=1308 71.89693450927734 3093.306396484375 72.9369888305664 3958.994384765625 90.72576904296875 3969.40234375 90.94768524169922 3719.23291015625 118.06505584716797 4613.34130859375 118.72406768798828 3040.406982421875 120.46829986572266 3384.70654296875 128.04949951171875 13136.4296875 132.0443115234375 4014.8125 136.2971954345703 3348.09619140625 136.90841674804688 8781.0556640625 146.05996704101562 452985.65625 154.91903686523438 4925.8330078125 174.42471313476562 4920.4501953125 180.42416381835938 6261.11962890625 183.4301300048828 4225.5615234375 188.9249267578125 5261.3408203125 189.42977905273438 25545.099609375 192.06558227539062 22712.7734375 193.93045043945312 6532.02880859375 198.43466186523438 4573.11962890625 226.84811401367188 3636.124755859375 306.81304931640625 17793.056640625 324.8222351074219 9009.4765625 END IONS BEGIN IONS TITLE=CCMSLIB00010102112 PEPMASS=214.046946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_6_2Oxindole3AceticAcid-OxIAA_1_Rg80to1200-CE205060-10ugmL-S1_Run40.mzML SEQ=*..* 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IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxindole-3-acetic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102114 SCANS=1320 70.15410614013672 4183.47021484375 72.08075714111328 6343.86279296875 73.81385040283203 3834.474609375 77.03849792480469 8405.748046875 88.75269317626953 3776.941650390625 90.41057586669922 3500.23974609375 91.05427551269531 45608.09765625 92.42257690429688 4598.27783203125 102.08294677734375 4089.22119140625 102.21329498291016 4067.74560546875 104.04930114746094 25948.83203125 117.05779266357422 8958.0126953125 118.05760192871094 3100.571044921875 118.06503295898438 205887.28125 128.0493621826172 925747.4375 130.03977966308594 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159.85862731933594 5524.9140625 160.0404510498047 25462.16796875 161.8761444091797 19704.41015625 162.0561981201172 71485.0859375 172.04043579101562 217747.96875 178.0511474609375 4288.32177734375 188.03500366210938 6181.763671875 189.85826110839844 8053.53369140625 190.05096435546875 791054.5625 191.05404663085938 4725.31494140625 END IONS BEGIN IONS TITLE=CCMSLIB00010102117 PEPMASS=403.090771 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_6_2Oxindole3AceticAcid-OxIAA_1_Rg80to1200-CE102040-10ugmL-S1_Run41.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-oxindole-3-acetic acid CollisionEnergy:102040 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102117 SCANS=1184 82.45489501953125 5484.8203125 87.2264633178711 3381.015625 92.44036102294922 4397.35205078125 94.58867645263672 3550.76416015625 107.65503692626953 4334.50390625 128.05015563964844 11636.51953125 132.04554748535156 6242.60302734375 144.04531860351562 137579.21875 146.0611114501953 384020.0 172.0401153564453 12617.091796875 190.05099487304688 1324639.625 210.6843719482422 5632.90234375 212.03318786621094 18065.599609375 215.8706817626953 3735.352783203125 310.9994201660156 4642.44970703125 329.3854675292969 3851.2802734375 333.11181640625 10778.056640625 351.1943054199219 3988.943359375 403.0899353027344 144897.53125 END IONS BEGIN IONS TITLE=CCMSLIB00010102108 PEPMASS=190.050797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap 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SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102118 SCANS=1178 53.123809814453125 3130.03564453125 58.51608657836914 3574.183837890625 68.25236511230469 3143.59912109375 68.73538208007812 4055.78759765625 82.45547485351562 3929.1298828125 108.31085968017578 3915.376220703125 116.04983520507812 6977.72216796875 118.06587219238281 8304.900390625 118.74401092529297 5139.2353515625 128.0504150390625 27799.44921875 131.0372314453125 70767.6484375 144.04510498046875 129995.453125 146.0607452392578 508860.75 162.0555877685547 8160.58251953125 168.1206817626953 3872.473876953125 172.0401153564453 17249.912109375 190.05052185058594 383165.53125 258.9666748046875 3608.966064453125 282.83404541015625 3563.515380859375 311.58514404296875 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3154.2060546875 63.54783248901367 3475.411865234375 92.43634033203125 4253.421875 101.95201873779297 6409.2529296875 102.94879913330078 17144.013671875 116.05081939697266 9630.9248046875 118.06593322753906 16607.189453125 123.9732666015625 3565.233642578125 128.0506591796875 64487.328125 131.03762817382812 83851.6953125 132.0451202392578 13730.0458984375 143.86502075195312 10615.373046875 144.04544067382812 376608.84375 146.06114196777344 1655379.0 146.93820190429688 6595.14208984375 147.06451416015625 12330.9287109375 160.04013061523438 10001.263671875 162.05589294433594 20633.24609375 172.04052734375 68507.0 190.0509033203125 260604.703125 END IONS BEGIN IONS TITLE=CCMSLIB00010102122 PEPMASS=403.090923 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_63_2Oxo23dihydro1Indol3ylAceticAcid-OxoIAA_1_Rg80to1200-CE102040-10ugmL-S1_Run330.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040" [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102122 SCANS=1185 66.78034210205078 4059.8642578125 81.90864562988281 3691.0888671875 92.4322738647461 5092.4052734375 118.72278594970703 4619.90087890625 128.05038452148438 18245.431640625 131.03704833984375 11825.4912109375 132.0454864501953 11315.3720703125 144.04542541503906 173534.359375 146.06112670898438 504367.46875 160.0404815673828 6599.38037109375 162.0563507080078 4970.12548828125 162.09619140625 4564.68798828125 172.04080200195312 28492.962890625 190.05099487304688 1481486.5 212.0328369140625 30517.662109375 229.4317169189453 3867.802490234375 242.17140197753906 4215.53125 249.12452697753906 3983.25341796875 333.111083984375 5588.1396484375 366.563232421875 4353.130859375 403.08856201171875 104047.9609375 END IONS BEGIN IONS TITLE=CCMSLIB00010102110 PEPMASS=192.065308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_6_2Oxindole3AceticAcid-OxIAA_1_Rg80to1200-CE102040-10ugmL-S1_Run39.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxindole-3-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102110 SCANS=1317 51.18058395385742 6661.984375 63.05032730102539 5785.064453125 92.42887115478516 6663.19482421875 118.06525421142578 14949.5107421875 128.04945373535156 14681.10546875 132.0441131591797 71438.3828125 136.75503540039062 6505.08154296875 146.06002807617188 7673243.5 165.88136291503906 6358.50146484375 174.05494689941406 678916.25 180.42416381835938 10946.4287109375 189.43026733398438 40934.77734375 191.93252563476562 8740.56640625 192.0654754638672 118569.265625 192.13827514648438 16037.2021484375 306.812744140625 17106.791015625 324.82635498046875 8820.82421875 366.6184387207031 7039.21923828125 END IONS BEGIN IONS TITLE=CCMSLIB00010102113 PEPMASS=214.046985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_6_2Oxindole3AceticAcid-OxIAA_1_Rg80to1200-CE102040-10ugmL-S1_Run39.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxindole-3-acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102113 SCANS=1319 50.17633819580078 12365.29296875 59.65888214111328 13725.0869140625 73.99385070800781 13949.4736328125 86.83433532714844 12136.3505859375 136.458251953125 13363.3115234375 139.14695739746094 14088.3525390625 158.0619354248047 12187.5517578125 169.2111358642578 12334.08203125 203.54771423339844 12189.578125 214.047119140625 1089250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102115 PEPMASS=174.054853 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_6_2Oxindole3AceticAcid-OxIAA_1_Rg80to1200-CE102040-10ugmL-S1_Run39.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxindole-3-acetic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102115 SCANS=1320 54.665279388427734 7123.693359375 72.08126068115234 6611.099609375 77.86866760253906 6931.64013671875 91.05406951904297 19355.68359375 118.0650405883789 162480.828125 128.04933166503906 366838.4375 130.0391387939453 12277.73828125 132.04432678222656 552121.8125 145.6063232421875 16945.93359375 146.05996704101562 13327634.0 146.51568603515625 15736.853515625 147.06407165527344 9493.4580078125 174.054443359375 36089.8046875 174.12844848632812 15833.0830078125 185.48779296875 7838.2490234375 END IONS BEGIN IONS TITLE=CCMSLIB00010102111 PEPMASS=190.050911 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_63_2Oxo23dihydro1Indol3ylAceticAcid-OxoIAA_1_Rg80to1200-CE205060-10ugmL-S1_Run331.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102111 SCANS=1175 50.322628021240234 3404.37353515625 51.156368255615234 3458.73779296875 60.060054779052734 3939.768798828125 61.29825973510742 3770.448486328125 62.7066764831543 3454.06103515625 62.86704635620117 3493.19384765625 78.05406188964844 3476.955810546875 92.4353256225586 6786.68408203125 102.94902801513672 8913.130859375 113.72858428955078 3982.217041015625 116.05059051513672 93561.046875 118.06617736816406 49215.9453125 123.83853149414062 3676.209716796875 128.05064392089844 151267.671875 131.0377197265625 703303.5625 132.04486083984375 14643.34375 143.86524963378906 5771.0703125 144.04554748535156 674357.1875 145.05133056640625 6620.05712890625 145.59735107421875 3442.2109375 146.0612335205078 1979339.125 147.06471252441406 16538.80859375 160.04026794433594 10340.24609375 162.05621337890625 45637.875 172.04049682617188 80362.5625 190.05099487304688 221869.28125 END IONS BEGIN IONS TITLE=CCMSLIB00010102123 PEPMASS=403.09075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_63_2Oxo23dihydro1Indol3ylAceticAcid-OxoIAA_1_Rg80to1200-CE205060-10ugmL-S1_Run331.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:205060" [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(C(=O)N2)CC(=O)O INCHI=InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,7H,5H2,(H,11,14)(H,12,13) INCHIAUX=ILGMGHZPXRDCCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102123 SCANS=1184 74.00590515136719 4470.994140625 90.67666625976562 3812.298828125 116.0501480102539 20064.603515625 118.06611633300781 13472.73828125 118.73342895507812 4120.5078125 128.05064392089844 58512.5546875 131.0376434326172 162022.6875 132.0457000732422 10438.2607421875 144.0454864501953 265696.71875 146.06117248535156 964774.1875 162.05593872070312 18696.462890625 172.04042053222656 38725.9609375 190.0511474609375 748888.125 210.72987365722656 3983.8720703125 212.03311157226562 15766.07421875 403.0817565917969 15456.888671875 END IONS BEGIN IONS TITLE=CCMSLIB00010102124 PEPMASS=437.048961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_82_78Dihydroxy6MethoxyCoumarin-Frx_1_Rg80to1200-CE102040-10ugmL-S1_Run426.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8-dihydroxy-6-methoxycoumarin CollisionEnergy:102040" [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O INCHI=InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 INCHIAUX=HAVWRBANWNTOJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102124 SCANS=1194 74.45559692382812 3987.375 93.684326171875 3743.451416015625 125.59388732910156 5083.81689453125 192.0065155029297 612543.25 207.030029296875 1572635.25 216.50454711914062 4127.537109375 220.77197265625 4400.84716796875 353.6373291015625 4481.94970703125 378.99615478515625 6815.06591796875 422.0135498046875 10857.9013671875 437.0472412109375 130554.171875 END IONS BEGIN IONS TITLE=CCMSLIB00010102125 PEPMASS=437.048417 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_82_78Dihydroxy6MethoxyCoumarin-Frx_1_Rg80to1200-CE205060-10ugmL-S1_Run427.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8-dihydroxy-6-methoxycoumarin CollisionEnergy:205060" [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(C(=C2C(=C1)C=CC(=O)O2)O)O INCHI=InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 INCHIAUX=HAVWRBANWNTOJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102125 SCANS=1193 55.466670989990234 4034.6875 69.0342788696289 11239.6640625 70.80217742919922 4703.634765625 71.8255386352539 4490.27978515625 95.01371765136719 11890.1552734375 96.0987548828125 4751.3359375 108.0213851928711 7601.296875 113.9876708984375 4374.14794921875 118.6622085571289 4134.75634765625 120.02173614501953 9643.2294921875 123.00848388671875 44376.31640625 164.01132202148438 53309.8515625 175.00389099121094 15749.36328125 192.00650024414062 1641261.0 193.01026916503906 5329.60595703125 207.02992248535156 1207647.625 208.6912384033203 6205.04345703125 208.70919799804688 5591.85693359375 323.0047302246094 16304.0107421875 378.9918212890625 8063.66552734375 422.0113525390625 8160.43994140625 437.0384826660156 17861.3046875 END IONS BEGIN IONS TITLE=CCMSLIB00010102127 PEPMASS=372.131539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_49_MetaTopolinRiboside-mTR_1_Rg80to1200-CE205060-10ugmL-S1_Run260.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=meta-topolin riboside CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=CC(=C1)O)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-2-1-3-10(24)4-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=CMTVBCOBYCGDJR-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102127 SCANS=1191 57.779476165771484 3456.12939453125 63.52827453613281 3672.8876953125 92.02501678466797 5565.27099609375 92.44002532958984 4225.5791015625 104.35472106933594 4779.01806640625 106.02861022949219 11528.7529296875 107.0361328125 11725.373046875 117.02107238769531 3850.35107421875 130.4144744873047 3924.527587890625 132.03138732910156 36763.37109375 133.03948974609375 1057008.75 134.04727172851562 770849.5 136.84544372558594 4195.88330078125 138.47560119628906 3868.784423828125 146.04713439941406 13030.9443359375 173.63815307617188 3913.81103515625 189.60459899902344 3684.779296875 198.06747436523438 6219.48046875 199.05030822753906 4335.4560546875 213.07838439941406 4635.91796875 223.06210327148438 19027.15625 238.0737762451172 6143.52880859375 240.0893096923828 1603297.25 335.0006103515625 4018.071044921875 372.130859375 14656.73828125 END IONS BEGIN IONS TITLE=CCMSLIB00010102135 PEPMASS=745.27075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_49_MetaTopolinRiboside-mTR_1_Rg80to1200-CE205060-10ugmL-S1_Run260.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=meta-topolin riboside CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=CC(=C1)O)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-2-1-3-10(24)4-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=CMTVBCOBYCGDJR-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102135 SCANS=1205 67.9246597290039 4630.37890625 133.03944396972656 62804.109375 134.04747009277344 48647.6015625 144.58961486816406 4712.01513671875 240.08921813964844 170486.90625 372.1308288574219 12027.376953125 523.8419799804688 5228.37158203125 END IONS BEGIN IONS TITLE=CCMSLIB00010102128 PEPMASS=372.131548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_49_MetaTopolinRiboside-mTR_1_Rg80to1200-CE102040-10ugmL-S1_Run259.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=meta-topolin riboside CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=CC(=C1)O)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-2-1-3-10(24)4-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=CMTVBCOBYCGDJR-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102128 SCANS=1196 82.45171356201172 10231.1455078125 113.49472045898438 10193.755859375 119.25835418701172 8254.7392578125 133.03941345214844 519485.0625 134.04718017578125 450478.71875 134.68914794921875 9335.3115234375 136.29705810546875 9597.1259765625 158.7121124267578 8826.2138671875 168.5448455810547 9087.2353515625 173.7543487548828 9909.345703125 223.06405639648438 20920.6796875 239.11575317382812 9917.521484375 240.08920288085938 9130760.0 249.5526885986328 9423.6240234375 372.1313171386719 328794.6875 END IONS BEGIN IONS TITLE=CCMSLIB00010102129 PEPMASS=289.082624 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_14_Indole3AcetylAsparticAcid-IAA-Asp_1_Rg80to1200-CE205060-10ugmL-S1_Run82.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-acetyl-aspartic acid CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102140 SCANS=1208 54.627830505371094 3827.92138671875 67.18335723876953 5137.8427734375 70.02910614013672 6989.6337890625 71.00988006591797 5674.08642578125 71.0135269165039 70819.828125 73.45121765136719 4298.76123046875 83.21880340576172 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_14_Indole3AcetylAsparticAcid-IAA-Asp_1_Rg80to1200-CE205060-10ugmL-S1_Run82.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-acetyl-aspartic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m0/s1 INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102141 SCANS=1211 54.568965911865234 3620.926025390625 56.65559387207031 4422.5185546875 68.6485595703125 3943.438720703125 86.0894775390625 3883.608154296875 88.0403060913086 20551.609375 97.918701171875 3996.989990234375 114.80038452148438 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INCHIAUX=VAFNMNRKDDAKRM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102130 SCANS=1202 59.01353073120117 6512.62744140625 63.73427963256836 3350.306640625 70.02925872802734 5774.60791015625 71.01350402832031 81283.0234375 71.01781463623047 5642.34912109375 88.04019927978516 939584.6875 96.99263000488281 5231.7216796875 99.10459899902344 4143.638671875 114.0194320678711 60331.6640625 115.0035400390625 296103.5625 130.0663299560547 26072.23828125 132.03012084960938 1097964.75 146.0612335205078 44403.83203125 156.04531860351562 144685.6875 173.07191467285156 261025.671875 174.05584716796875 375927.46875 174.95578002929688 4917.48291015625 213.1571807861328 4978.734375 227.0832977294922 7004.599609375 245.0931396484375 193474.71875 271.0724792480469 41857.78125 289.08294677734375 1125818.25 END IONS BEGIN IONS TITLE=CCMSLIB00010102138 PEPMASS=601.155067 CHARGE=1 MSLEVEL=2 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USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102144 SCANS=1361 51.02328109741211 12037.7392578125 52.61942672729492 6438.36376953125 63.023250579833984 12980.3037109375 65.03873443603516 180909.3125 78.42720031738281 8395.1201171875 90.04694366455078 13311.8310546875 90.83062744140625 9441.7431640625 91.0543441772461 11930724.0 104.3400650024414 8976.4326171875 109.05070495605469 16221.0263671875 114.24858093261719 8012.1484375 121.05069732666016 18351.0234375 124.68409729003906 7135.0634765625 145.60594177246094 7394.974609375 148.0618133544922 172869.296875 157.07632446289062 22057.009765625 184.08738708496094 18695.029296875 209.08242797851562 14489.81640625 220.90379333496094 7600.13720703125 226.10833740234375 5551239.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102148 PEPMASS=248.089631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_45_N6Benzyladenine-6BA_1_Rg80to1200-CE205060-10ugmL-S1_Run237.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(Phenylmethyl)-9H-purin-6-amine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102148 SCANS=1367 53.04239273071289 3495.402587890625 64.36336517333984 4003.7236328125 73.53959655761719 3718.261962890625 109.697021484375 4026.067626953125 166.32113647460938 3684.49853515625 248.08985900878906 587273.5625 END IONS BEGIN IONS TITLE=CCMSLIB00010102145 PEPMASS=224.094167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_45_N6Benzyladenine-6BA_1_Rg80to1200-CE205060-10ugmL-S1_Run239.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(Phenylmethyl)-9H-purin-6-amine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102145 SCANS=1235 55.12063217163086 3438.412109375 55.1914176940918 4000.143310546875 60.615760803222656 4015.677978515625 66.0091323852539 7247.56396484375 66.78170013427734 4846.08544921875 79.01734161376953 11649.099609375 82.28294372558594 3947.58935546875 92.02527618408203 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SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(Phenylmethyl)-9H-purin-6-amine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102146 SCANS=1239 95.26558685302734 3903.632080078125 98.20179748535156 3798.88037109375 106.02877807617188 6193.51513671875 117.02111053466797 5081.0302734375 119.03650665283203 6113.70849609375 125.91533660888672 4329.5302734375 132.03121948242188 21797.412109375 133.0394744873047 1817092.125 182.0717315673828 9656.5107421875 208.0751190185547 15015.6572265625 222.07826232910156 12298.2509765625 224.0943603515625 3277841.25 224.9769287109375 4775.26025390625 225.09701538085938 20141.85546875 END IONS BEGIN IONS 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INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102150 SCANS=1244 75.64259338378906 13137.412109375 106.02821350097656 137190.53125 133.0393829345703 260561.328125 134.04714965820312 749993.875 146.04666137695312 20486.921875 148.06312561035156 28289.849609375 158.04776000976562 16975.21484375 170.0474090576172 58453.53125 171.06765747070312 12150.9775390625 172.06185913085938 12580.8720703125 186.07815551757812 46344.4765625 187.0616912841797 27262.958984375 196.06283569335938 197350.234375 196.0820770263672 10075.0458984375 198.57186889648438 12179.466796875 209.4305877685547 25045.0234375 209.4513702392578 15583.9443359375 213.253173828125 13837.4794921875 214.0734100341797 8857426.0 313.8834533691406 14125.6259765625 346.115478515625 6392894.5 347.1180419921875 24129.607421875 360.49639892578125 13053.1826171875 END IONS BEGIN IONS TITLE=CCMSLIB00010102151 PEPMASS=203.046328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_78_2Methyl6Nitro4Quinolone-2M6NQ_1_Rg80to1200-CE205060-10ugmL-S1_Run407.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methyl-6-nitro-4(1H)-quinolone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C=CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-] INCHI=InChI=1S/C10H8N2O3/c1-11-5-4-10(13)8-6-7(12(14)15)2-3-9(8)11/h2-6H,1H3 INCHIAUX=RTYZYMGYCRYVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102151 SCANS=1245 51.78970718383789 3980.908203125 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CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C=CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-] INCHI=InChI=1S/C10H8N2O3/c1-11-5-4-10(13)8-6-7(12(14)15)2-3-9(8)11/h2-6H,1H3 INCHIAUX=RTYZYMGYCRYVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102152 SCANS=1382 55.17738342285156 4445.4990234375 64.55703735351562 3828.070068359375 68.01336669921875 4054.77685546875 85.11065673828125 3995.770751953125 85.6150131225586 4190.81640625 118.06510925292969 5440.15771484375 119.07301330566406 6247.95068359375 120.04431915283203 5299.78759765625 125.04704284667969 7599.29248046875 130.065185546875 173364.234375 130.075927734375 9009.9111328125 131.07298278808594 255617.625 134.05978393554688 23980.98828125 135.06784057617188 38400.4921875 138.05490112304688 24199.87109375 141.04209899902344 10863.763671875 146.06155395507812 4392.0185546875 147.06785583496094 299546.3125 149.02366638183594 10868.3427734375 155.19821166992188 4476.4443359375 158.05999755859375 38576.91015625 159.06777954101562 122097.1171875 159.08226013183594 8817.4501953125 162.0550537109375 25020.572265625 174.05496215820312 13444.931640625 175.06271362304688 98229.7734375 175.07861328125 7923.8271484375 190.3778839111328 4681.6953125 191.0576934814453 4499743.5 193.06158447265625 21464.9921875 205.0606231689453 2261800.25 208.9339141845703 4301.00244140625 END IONS BEGIN IONS TITLE=CCMSLIB00010102154 PEPMASS=227.042021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_78_2Methyl6Nitro4Quinolone-2M6NQ_1_Rg80to1200-CE205060-10ugmL-S1_Run405.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methyl-6-nitro-4(1H)-quinolone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C=CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-] INCHI=InChI=1S/C10H8N2O3/c1-11-5-4-10(13)8-6-7(12(14)15)2-3-9(8)11/h2-6H,1H3 INCHIAUX=RTYZYMGYCRYVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102154 SCANS=1388 63.98674774169922 3432.30224609375 69.92257690429688 3430.876953125 90.97672271728516 144799.609375 106.21261596679688 4330.20703125 118.70982360839844 4070.417724609375 126.15129089355469 3899.3876953125 157.8644256591797 3901.306640625 158.96469116210938 22455.412109375 198.53184509277344 4115.13623046875 203.9376220703125 4405.21044921875 227.0417938232422 31493.17578125 END IONS BEGIN IONS TITLE=CCMSLIB00010102153 PEPMASS=205.06067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_78_2Methyl6Nitro4Quinolone-2M6NQ_1_Rg80to1200-CE102040-10ugmL-S1_Run404.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methyl-6-nitro-4(1H)-quinolone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C=CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-] INCHI=InChI=1S/C10H8N2O3/c1-11-5-4-10(13)8-6-7(12(14)15)2-3-9(8)11/h2-6H,1H3 INCHIAUX=RTYZYMGYCRYVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102153 SCANS=1374 104.27540588378906 4374.47314453125 104.34089660644531 5318.8701171875 120.21290588378906 4210.93701171875 125.0482406616211 3727.08154296875 130.06588745117188 8047.53759765625 131.07330322265625 8371.5087890625 134.0601806640625 13686.623046875 135.06822204589844 23049.826171875 138.05511474609375 13209.287109375 141.0421905517578 4586.4951171875 147.06793212890625 182497.390625 149.0235595703125 14778.58984375 154.72113037109375 3980.06640625 159.0678253173828 106096.7109375 159.082275390625 6462.39501953125 162.0552520751953 12598.55859375 175.06312561035156 72700.1953125 188.0586395263672 5188.75634765625 191.05775451660156 2372344.5 193.06187438964844 8423.521484375 197.59860229492188 4275.8681640625 203.83428955078125 3816.81494140625 204.3000030517578 5182.51025390625 205.06069946289062 5204666.0 205.82452392578125 4722.98486328125 208.36659240722656 5057.9580078125 END IONS BEGIN IONS TITLE=CCMSLIB00010102155 PEPMASS=227.042164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_78_2Methyl6Nitro4Quinolone-2M6NQ_1_Rg80to1200-CE102040-10ugmL-S1_Run404.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methyl-6-nitro-4(1H)-quinolone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C=CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-] INCHI=InChI=1S/C10H8N2O3/c1-11-5-4-10(13)8-6-7(12(14)15)2-3-9(8)11/h2-6H,1H3 INCHIAUX=RTYZYMGYCRYVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102155 SCANS=1379 63.87744140625 3180.007568359375 64.72943878173828 2978.70458984375 71.65662384033203 3083.79150390625 90.97688293457031 4729.740234375 131.75050354003906 2871.46044921875 134.88145446777344 3517.714111328125 142.0536651611328 3432.593994140625 145.65692138671875 3005.308837890625 146.74264526367188 3209.01708984375 221.90452575683594 4496.4462890625 227.04244995117188 41619.65625 END IONS BEGIN IONS TITLE=CCMSLIB00010102157 PEPMASS=407.099416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_78_2Methyl6Nitro4Quinolone-2M6NQ_1_Rg80to1200-CE102040-10ugmL-S1_Run406.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methyl-6-nitro-4(1H)-quinolone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C=CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-] INCHI=InChI=1S/C10H8N2O3/c1-11-5-4-10(13)8-6-7(12(14)15)2-3-9(8)11/h2-6H,1H3 INCHIAUX=RTYZYMGYCRYVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102157 SCANS=1257 56.375877380371094 3109.72802734375 67.07880401611328 3356.85888671875 82.45279693603516 4376.76171875 88.67171478271484 3252.05712890625 176.99082946777344 4281.51904296875 180.18247985839844 3391.23779296875 203.04644775390625 42033.74609375 205.23928833007812 4352.92626953125 362.8903503417969 3438.907470703125 END IONS BEGIN IONS TITLE=CCMSLIB00010102159 PEPMASS=429.081182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_78_2Methyl6Nitro4Quinolone-2M6NQ_1_Rg80to1200-CE102040-10ugmL-S1_Run406.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methyl-6-nitro-4(1H)-quinolone CollisionEnergy:102040 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C=CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-] INCHI=InChI=1S/C10H8N2O3/c1-11-5-4-10(13)8-6-7(12(14)15)2-3-9(8)11/h2-6H,1H3 INCHIAUX=RTYZYMGYCRYVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102159 SCANS=1265 59.29545593261719 3214.786376953125 66.74543762207031 3455.088134765625 66.78892517089844 4860.70751953125 80.41962432861328 3654.2421875 82.45599365234375 4374.037109375 85.6239013671875 3401.6044921875 87.3431396484375 3939.974609375 91.24114227294922 3896.215576171875 120.92559051513672 3232.02734375 136.30752563476562 3302.14013671875 173.04847717285156 7458.7060546875 200.1354217529297 3669.47314453125 203.0464324951172 616265.0625 263.1394348144531 3865.524169921875 429.0821838378906 145260.234375 END IONS BEGIN IONS TITLE=CCMSLIB00010102171 PEPMASS=203.046318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_78_2Methyl6Nitro4Quinolone-2M6NQ_1_Rg80to1200-CE102040-10ugmL-S1_Run406.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methyl-6-nitro-4(1H)-quinolone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C=CC(=O)C2=C1C=CC(=C2)[N+](=O)[O-] INCHI=InChI=1S/C10H8N2O3/c1-11-5-4-10(13)8-6-7(12(14)15)2-3-9(8)11/h2-6H,1H3 INCHIAUX=RTYZYMGYCRYVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102171 SCANS=1307 52.299556732177734 11901.84375 56.26410675048828 13898.091796875 82.49658966064453 11651.34375 82.5658950805664 11143.5751953125 94.04791259765625 13142.5302734375 95.1112060546875 11981.08984375 109.2758560180664 11664.703125 118.74152374267578 13231.2841796875 124.22543334960938 12048.1630859375 145.0531463623047 119276.7421875 160.04029846191406 48101.0 173.04824829101562 795477.4375 203.0464324951172 7039829.5 204.04965209960938 37876.23828125 END IONS BEGIN IONS TITLE=CCMSLIB00010102160 PEPMASS=160.040394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_60_4Hydroxy2Quinoline-HQuin_1_Rg80to1200-CE102040-10ugmL-S1_Run314.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-2-quinolone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)O INCHI=InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) INCHIAUX=HDHQZCHIXUUSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102160 SCANS=1265 55.79398727416992 5231.45361328125 61.98774337768555 8552.5458984375 66.78196716308594 6800.49755859375 77.74848937988281 6408.10986328125 79.43035888671875 5266.35595703125 82.4466781616211 5359.1982421875 84.38938903808594 5787.0712890625 92.05046844482422 8408.48046875 103.99010467529297 5396.79931640625 116.04191589355469 11349.4091796875 116.05068969726562 157007.109375 116.06010437011719 10149.65234375 118.0300064086914 179667.1875 122.75059509277344 5965.92431640625 131.98500061035156 17504.47265625 132.04507446289062 18377.28515625 134.2830047607422 5618.68505859375 157.87843322753906 6210.671875 159.51014709472656 8101.6728515625 160.04054260253906 12588039.0 160.5616912841797 7396.98486328125 160.57374572753906 8336.1376953125 160.84239196777344 15537.4365234375 161.04409790039062 121479.015625 170.96620178222656 6514.80517578125 END IONS BEGIN IONS TITLE=CCMSLIB00010102166 PEPMASS=343.069612 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_60_4Hydroxy2Quinoline-HQuin_1_Rg80to1200-CE102040-10ugmL-S1_Run314.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-2-quinolone CollisionEnergy:102040 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)O INCHI=InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) INCHIAUX=HDHQZCHIXUUSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102166 SCANS=1283 51.00599670410156 3056.57373046875 67.70701599121094 3272.981689453125 82.4483642578125 3642.310302734375 92.43219757080078 4305.5849609375 103.30072021484375 4215.67041015625 118.72026824951172 4548.42041015625 130.28009033203125 3648.0966796875 160.04010009765625 887286.3125 307.3124694824219 4014.615966796875 343.06964111328125 182882.484375 END IONS BEGIN IONS TITLE=CCMSLIB00010102161 PEPMASS=160.04026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_60_4Hydroxy2Quinoline-HQuin_1_Rg80to1200-CE205060-10ugmL-S1_Run315.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-2-quinolone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)O INCHI=InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) INCHIAUX=HDHQZCHIXUUSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102161 SCANS=1262 58.79368591308594 3649.8818359375 61.987857818603516 9356.46484375 62.79433822631836 3625.220947265625 67.41844940185547 3928.277099609375 74.00389099121094 4199.7333984375 92.05036926269531 22922.783203125 92.0897445678711 3888.213134765625 103.98912811279297 10273.517578125 104.3560791015625 4936.962890625 116.05046844482422 296945.9375 118.02973937988281 350024.28125 131.98422241210938 8717.2587890625 132.0454559326172 28123.7578125 132.98130798339844 5263.1552734375 135.1227569580078 4261.279296875 159.5120391845703 7888.857421875 159.89466857910156 7481.48388671875 160.0403289794922 5382600.5 160.5717010498047 9441.0673828125 160.84120178222656 9949.9638671875 161.04393005371094 46430.953125 END IONS BEGIN IONS TITLE=CCMSLIB00010102165 PEPMASS=343.06945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_60_4Hydroxy2Quinoline-HQuin_1_Rg80to1200-CE205060-10ugmL-S1_Run315.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-2-quinolone CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)O INCHI=InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) INCHIAUX=HDHQZCHIXUUSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102165 SCANS=1277 50.046302795410156 3615.3994140625 53.18581771850586 3437.802734375 73.9921875 3568.1494140625 79.85009765625 3939.138427734375 82.813720703125 3458.1591796875 92.43364715576172 3849.229736328125 116.05049896240234 10494.39453125 118.02970886230469 10512.2158203125 155.10171508789062 3581.6103515625 158.87966918945312 3285.627197265625 160.040283203125 880701.875 179.85305786132812 3989.480224609375 214.3137664794922 4187.724609375 272.42205810546875 3855.777587890625 343.06976318359375 28338.201171875 344.0162353515625 3647.727783203125 END IONS BEGIN IONS TITLE=CCMSLIB00010102162 PEPMASS=184.036895 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_60_4Hydroxy2Quinoline-HQuin_1_Rg80to1200-CE102040-10ugmL-S1_Run312.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-2-quinolone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)O INCHI=InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) INCHIAUX=HDHQZCHIXUUSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102162 SCANS=1377 60.3123664855957 2723.75 101.95012664794922 16624.111328125 119.96068572998047 6204.04736328125 137.97109985351562 3894.048828125 154.63088989257812 3083.219482421875 156.9764862060547 4844.77490234375 161.44142150878906 3652.036376953125 184.0370635986328 61398.234375 192.92483520507812 3310.13720703125 196.56956481933594 3191.674072265625 END IONS BEGIN IONS TITLE=CCMSLIB00010102175 PEPMASS=162.055038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_60_4Hydroxy2Quinoline-HQuin_1_Rg80to1200-CE102040-10ugmL-S1_Run312.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-2-quinolone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI 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FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_60_4Hydroxy2Quinoline-HQuin_1_Rg80to1200-CE205060-10ugmL-S1_Run313.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-2-quinolone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)O INCHI=InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) INCHIAUX=HDHQZCHIXUUSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102163 SCANS=1403 67.70724487304688 4354.85400390625 70.91358947753906 4553.42626953125 79.84965515136719 4593.23974609375 84.90746307373047 4836.8994140625 101.94996643066406 24173.380859375 112.59268951416016 5218.01513671875 118.72298431396484 6668.0810546875 119.9607162475586 9855.8115234375 131.7516632080078 5715.92041015625 136.29551696777344 5559.1044921875 137.9705047607422 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LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102167 SCANS=1415 54.05478286743164 3070.814208984375 57.37428283691406 3521.383056640625 73.99113464355469 4276.728515625 83.53128051757812 3101.48388671875 135.53622436523438 3499.266845703125 162.0550537109375 75970.359375 165.46005249023438 3247.064697265625 255.3454132080078 3266.92431640625 END IONS BEGIN IONS TITLE=CCMSLIB00010102172 PEPMASS=162.055118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_60_4Hydroxy2Quinoline-HQuin_1_Rg80to1200-CE205060-10ugmL-S1_Run313.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-2-quinolone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)O INCHI=InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12) INCHIAUX=HDHQZCHIXUUSMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102172 SCANS=1460 51.76089096069336 24047.021484375 53.059844970703125 23463.013671875 68.99726104736328 48240.5390625 82.44377136230469 36537.40625 88.80464935302734 25563.419921875 89.03850555419922 98604.875 92.04931640625 39703.44921875 94.06527709960938 148592.9375 104.3460693359375 26105.74609375 116.04954528808594 399490.125 120.04450988769531 506781.9375 144.04452514648438 181137.328125 162.05506896972656 15055707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102168 PEPMASS=348.126822 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_43_KinetinRiboside-ZR_1_Rg80to1200-CE102040-10ugmL-S1_Run226.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin riboside CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102168 SCANS=1427 50.214385986328125 3962.841064453125 57.03383255004883 5487.76611328125 58.787654876708984 4335.39013671875 61.212242126464844 5029.19189453125 69.20362091064453 4249.4287109375 81.03366088867188 173758.75 82.44263458251953 5319.287109375 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INCHI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 INCHIAUX=IVYPNXXAYMYVSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102169 SCANS=1442 51.02321243286133 25740.638671875 53.038909912109375 214154.453125 58.603790283203125 25664.375 78.99712371826172 72431.6171875 95.04932403564453 71491.75 97.00785827636719 177804.796875 102.04641723632812 47154.37890625 103.05436706542969 1120907.25 104.33799743652344 27867.892578125 105.04476165771484 23664.263671875 120.0233154296875 41393.796875 128.0496826171875 233852.921875 130.0653533935547 7893455.5 144.30967712402344 26149.705078125 146.06004333496094 122990.171875 END IONS BEGIN IONS TITLE=CCMSLIB00010102170 PEPMASS=130.065249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_62_Indole3Carbinol-I3C_1_Rg80to1200-CE102040-10ugmL-S1_Run323.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-carbinol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CO INCHI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 INCHIAUX=IVYPNXXAYMYVSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102170 SCANS=1427 53.03890609741211 56423.6328125 73.97953796386719 18163.8046875 78.71116638183594 19221.98828125 78.99711608886719 74118.0625 90.64424896240234 19057.8671875 94.22582244873047 19437.603515625 97.00777435302734 156735.15625 103.05426025390625 430447.6875 104.34211730957031 19180.837890625 110.0068359375 17942.533203125 120.02391815185547 37604.3828125 128.0495147705078 120055.2734375 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_51_OrthoTopolinRiboside-oTR_1_Rg80to1200-CE102040-10ugmL-S1_Run269.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ortho-topolin riboside CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)O INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20) INCHIAUX=URVCVGNFSZHAOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102189 SCANS=1334 64.04798889160156 8697.3349609375 74.00096130371094 10537.6005859375 92.52295684814453 10131.8759765625 107.89608764648438 8100.67578125 134.0471649169922 1194319.0 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INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20) INCHIAUX=URVCVGNFSZHAOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102192 SCANS=1338 79.95236206054688 5126.4248046875 92.44290161132812 6229.88623046875 105.5674057006836 5296.07470703125 134.0471954345703 12599.6435546875 156.02928161621094 158289.59375 163.6463165283203 4906.73583984375 174.0226593017578 8311.3037109375 174.03965759277344 116553.9296875 217.071044921875 4966.5068359375 218.02951049804688 15373.681640625 262.07098388671875 1327794.0 394.1130676269531 889074.0 394.1736145019531 13653.03515625 767.2529907226562 117475.8046875 END IONS BEGIN IONS TITLE=CCMSLIB00010102185 PEPMASS=372.131539 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_51_OrthoTopolinRiboside-oTR_1_Rg80to1200-CE205060-10ugmL-S1_Run270.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ortho-topolin riboside CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)O INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20) INCHIAUX=URVCVGNFSZHAOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102185 SCANS=1322 65.0143814086914 4526.3974609375 92.02537536621094 25765.892578125 107.03621673583984 97717.09375 134.04718017578125 3190355.75 134.45394897460938 4700.46923828125 135.53173828125 4132.63623046875 146.04676818847656 24506.732421875 148.0617218017578 4313.6826171875 211.63694763183594 6111.56689453125 240.08892822265625 846955.8125 266.0894775390625 178140.984375 319.81048583984375 4135.2021484375 END IONS BEGIN IONS TITLE=CCMSLIB00010102190 PEPMASS=745.270495 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_51_OrthoTopolinRiboside-oTR_1_Rg80to1200-CE205060-10ugmL-S1_Run270.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ortho-topolin riboside CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)O INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20) INCHIAUX=URVCVGNFSZHAOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102190 SCANS=1331 52.15412139892578 8641.123046875 61.725677490234375 10084.3662109375 69.23928833007812 9614.90625 92.02558135986328 16886.73046875 93.73979949951172 11869.294921875 94.08309173583984 9562.904296875 107.0363998413086 52691.1328125 109.09095001220703 9207.1708984375 134.04733276367188 3357627.75 136.298828125 10092.431640625 146.04759216308594 30488.408203125 201.9740753173828 9770.6630859375 208.95175170898438 15462.095703125 228.66775512695312 10385.412109375 240.08917236328125 1781088.875 266.089599609375 152787.015625 283.63134765625 10209.650390625 372.1318359375 109324.21875 501.51458740234375 11615.9599609375 565.2785034179688 9830.6591796875 END IONS BEGIN IONS TITLE=CCMSLIB00010102194 PEPMASS=767.252285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_51_OrthoTopolinRiboside-oTR_1_Rg80to1200-CE205060-10ugmL-S1_Run270.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ortho-topolin riboside CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O)O INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20) INCHIAUX=URVCVGNFSZHAOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102194 SCANS=1335 60.1053581237793 5306.8837890625 68.94247436523438 5617.61181640625 70.35845184326172 6006.64697265625 104.3564224243164 5794.4677734375 118.73104858398438 7479.45703125 133.03936767578125 139991.203125 134.04722595214844 40172.546875 146.04714965820312 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295.3731994628906 4763.43896484375 297.0376892089844 195307.078125 END IONS BEGIN IONS TITLE=CCMSLIB00010102242 PEPMASS=137.02434 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_29_SalicylicAcid-SA_1_Rg80to1200-CE102040-10ugmL-S1_Run157.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=salicylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102242 SCANS=1466 58.181888580322266 5507.17626953125 65.03934478759766 10087.642578125 66.7928695678711 5256.498046875 77.2252426147461 6049.99560546875 77.90560913085938 6784.92626953125 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SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102229 SCANS=1425 85.25184631347656 4740.17626953125 105.94779205322266 4694.76953125 133.0391845703125 32916.60546875 175.10858154296875 5073.69091796875 220.79879760742188 4809.35009765625 254.10459899902344 451506.0625 386.1468811035156 102401.4375 412.6295166015625 5421.06884765625 END IONS BEGIN IONS TITLE=CCMSLIB00010102221 PEPMASS=386.147211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_47_ParaTopolinRiboside-pTR_1_Rg80to1200-CE205060-10ugmL-S1_Run250.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=para-topolin riboside CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O INCHI=InChI=1S/C18H21N5O5/c1-27-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1 INCHIAUX=LZNPQLJNXKVMMY-SCFUHWHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102221 SCANS=1413 55.75117874145508 6389.1962890625 65.31175231933594 5930.10107421875 82.4500732421875 6897.90673828125 89.237548828125 6871.81103515625 92.02545166015625 73778.046875 93.0342788696289 14227.71875 106.02853393554688 1032132.5625 107.03624725341797 26081.541015625 117.02055358886719 38571.8515625 118.02965545654297 7099.2783203125 119.03662872314453 34431.60546875 132.0316925048828 92995.5390625 133.03956604003906 2318473.0 134.0475616455078 9045.4326171875 144.03155517578125 40480.5 145.04159545898438 7509.626953125 146.04791259765625 22955.201171875 153.7786865234375 6087.0009765625 158.0495147705078 8604.9697265625 184.05218505859375 11843.212890625 185.05955505371094 6629.5595703125 200.0840301513672 7049.537109375 211.06314086914062 17292.15234375 212.0705108642578 108797.9765625 223.06292724609375 15542.9228515625 227.094482421875 45300.86328125 237.817138671875 6925.4501953125 238.0736846923828 3779804.0 239.0802459716797 32724.2890625 240.0918426513672 9835.1923828125 252.0892333984375 21739.501953125 254.10507202148438 4706207.0 255.1083984375 12026.126953125 296.1163330078125 7837.2490234375 386.1473388671875 2192122.25 387.14947509765625 10238.1826171875 END IONS BEGIN IONS TITLE=CCMSLIB00010102230 PEPMASS=773.301976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_47_ParaTopolinRiboside-pTR_1_Rg80to1200-CE205060-10ugmL-S1_Run250.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=para-topolin riboside CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC=C(C=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O INCHI=InChI=1S/C18H21N5O5/c1-27-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1 INCHIAUX=LZNPQLJNXKVMMY-SCFUHWHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102230 SCANS=1421 60.57900619506836 5074.81884765625 74.6258773803711 5422.27880859375 82.45429229736328 4985.20263671875 109.04708862304688 4873.57958984375 110.51898956298828 4661.9833984375 133.03944396972656 249785.984375 162.43495178222656 5180.85986328125 208.53167724609375 8414.0703125 208.5512237548828 9338.0400390625 238.07235717773438 23916.294921875 239.0797119140625 4841.4443359375 254.10487365722656 316375.3125 267.95379638671875 4725.5322265625 386.14752197265625 46902.16015625 519.85546875 6342.51708984375 END IONS BEGIN IONS TITLE=CCMSLIB00010102222 PEPMASS=150.055086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_59_3MethoxyAnthranilicAcid-MAnA_1_Rg80to1200-CE102040-10ugmL-S1_Run307.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methoxy-anthranilic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC=CC(=C1N)C(=O)O INCHI=InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) INCHIAUX=SXOPCLUOUFQBJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102222 SCANS=1551 50.01559066772461 10901.326171875 51.02322769165039 23128.09375 53.03889846801758 89042.5234375 55.018375396728516 15312.7119140625 63.02335739135742 13789.4375 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FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_59_3MethoxyAnthranilicAcid-MAnA_1_Rg80to1200-CE102040-10ugmL-S1_Run307.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methoxy-anthranilic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC=CC(=C1N)C(=O)O INCHI=InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) INCHIAUX=SXOPCLUOUFQBJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102225 SCANS=1554 51.28001022338867 5561.04296875 53.03886795043945 15528.255859375 64.822509765625 4638.88037109375 65.03875732421875 7780.96728515625 67.05433654785156 15630.83203125 82.44892883300781 4921.197265625 90.03398895263672 6363.68896484375 92.04949951171875 43300.30078125 93.05731964111328 8604.66796875 94.0652847290039 65088.80078125 95.0492935180664 208243.390625 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FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_29_SalicylicAcid-SA_1_Rg80to1200-CE102040-10ugmL-S1_Run155.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=salicylic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C(C(=C1)C(=O)O)O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102223 SCANS=1538 53.038818359375 5908.802734375 55.01811599731445 14547.685546875 55.05443572998047 4525.35791015625 61.35336685180664 3008.519775390625 65.03872680664062 276068.25 66.7542495727539 2761.965576171875 74.41802978515625 3175.296142578125 79.0542221069336 10662.8271484375 80.02584838867188 4726.39453125 92.43216705322266 3561.586669921875 93.03357696533203 62995.0234375 93.06965637207031 19546.896484375 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LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102233 SCANS=1427 55.2017936706543 3740.61962890625 59.40105438232422 3870.91259765625 61.987640380859375 4295.53369140625 65.00969696044922 3559.38232421875 65.48155975341797 3507.595458984375 66.0346908569336 5916.76025390625 68.99769592285156 4294.67822265625 92.44808197021484 4298.84423828125 94.02964782714844 23609.056640625 95.01351165771484 6983.63720703125 104.3650894165039 3977.69873046875 106.74890899658203 5188.849609375 107.03760528564453 3784547.25 107.32792663574219 4228.7841796875 108.04068756103516 14911.095703125 118.74383544921875 3770.46337890625 122.02470397949219 147771.546875 122.06105041503906 857609.5 123.03204345703125 8790.900390625 136.3125762939453 4333.64501953125 138.01876831054688 6035.1396484375 151.02737426757812 823745.6875 152.0308074951172 4705.9814453125 166.0508270263672 620132.875 167.05340576171875 6376.74072265625 180.26296997070312 3766.56787109375 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3997.232666015625 151.0272979736328 145701.703125 166.0508575439453 1029733.6875 263.55694580078125 4018.091796875 355.0910339355469 238887.515625 END IONS BEGIN IONS TITLE=CCMSLIB00010102234 PEPMASS=176.070741 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_1_Indole3AceticAcid-IAA_1_Rg80to1200-CE205060-10ugmL-S1_Run15.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102234 SCANS=1616 64.80179595947266 12184.095703125 67.85295104980469 13163.990234375 73.98920440673828 13838.7490234375 92.4216079711914 13560.140625 103.05432891845703 374057.84375 104.3726577758789 14125.904296875 117.0578842163086 32065.875 118.71056365966797 12863.578125 128.050048828125 12485.95703125 130.0653533935547 14115613.0 131.0686492919922 101708.6875 131.14559936523438 12659.3623046875 176.07077026367188 902357.875 185.48484802246094 15795.6708984375 END IONS BEGIN IONS TITLE=CCMSLIB00010102237 PEPMASS=174.055817 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_1_Indole3AceticAcid-IAA_1_Rg80to1200-CE102040-10ugmL-S1_Run16.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102237 SCANS=1431 53.343345642089844 3477.192626953125 55.41093826293945 3441.665283203125 61.98778533935547 14009.88671875 66.77912139892578 3770.37890625 104.34310150146484 4081.011474609375 118.96611022949219 22051.541015625 128.050537109375 16919.12890625 129.87855529785156 3552.6083984375 130.06607055664062 235045.609375 136.28115844726562 3536.7587890625 146.9610137939453 164711.453125 147.7728729248047 3811.28955078125 148.23117065429688 3345.610107421875 172.04202270507812 3864.506103515625 174.0191650390625 9006.453125 174.0554656982422 20162.873046875 174.8277130126953 5028.0634765625 174.95628356933594 11743.9619140625 321.3936462402344 3243.771240234375 END IONS BEGIN IONS TITLE=CCMSLIB00010102238 PEPMASS=174.055862 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_1_Indole3AceticAcid-IAA_1_Rg80to1200-CE205060-10ugmL-S1_Run17.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102238 SCANS=1425 51.72565460205078 2994.330322265625 55.15231704711914 3174.840087890625 59.03895568847656 2782.970458984375 61.9880485534668 23995.572265625 108.94047546386719 3374.332763671875 118.96601104736328 59589.57421875 118.97474670410156 4812.640625 124.61724090576172 2913.903076171875 128.05055236816406 27689.0234375 130.06593322753906 181410.59375 136.28904724121094 3979.818115234375 141.53073120117188 3282.25048828125 146.0240478515625 4115.59521484375 146.9608154296875 90174.5 167.1302947998047 3508.452392578125 172.04058837890625 6761.7861328125 174.01986694335938 5092.203125 174.05535888671875 10627.1015625 174.95578002929688 6616.07080078125 192.7353973388672 3269.16845703125 END IONS BEGIN IONS TITLE=CCMSLIB00010102240 PEPMASS=271.082592 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_3_Tryptamine-TRA_1_Rg80to1200-CE205060-10ugmL-S1_Run25.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tryptamine CollisionEnergy:205060 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102240 SCANS=1625 55.05458450317383 5341.9609375 56.96532440185547 3222.80126953125 57.070228576660156 13587.705078125 58.89028549194336 3326.453369140625 66.6960220336914 4032.302734375 69.06999969482422 7459.4580078125 71.08568572998047 4525.2939453125 72.93704986572266 7409.08642578125 74.96221923828125 3414.02587890625 85.97942352294922 3838.2265625 93.0553970336914 3635.46630859375 103.07543182373047 5284.87060546875 107.49221801757812 3475.53759765625 113.96353912353516 6653.7890625 163.7877197265625 3737.408935546875 171.91403198242188 3394.51904296875 180.88864135742188 11357.1337890625 247.89425659179688 8251.267578125 271.1046142578125 298938.9375 271.26129150390625 36945.50390625 278.5266418457031 3348.684814453125 END IONS BEGIN IONS TITLE=CCMSLIB00010102241 PEPMASS=271.082485 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_3_Tryptamine-TRA_1_Rg80to1200-CE102040-10ugmL-S1_Run24.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tryptamine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102241 SCANS=1611 52.0137825012207 3486.07177734375 52.73073196411133 2855.578369140625 57.07010269165039 13282.4580078125 57.418609619140625 3342.273193359375 58.203311920166016 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FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_61_NMethylanthranilicAcid-NMA_1_Rg80to1200-CE205060-10ugmL-S1_Run319.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-methylanthranilic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC1=CC=CC=C1C(=O)O INCHI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) INCHIAUX=WVMBPWMAQDVZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102244 SCANS=1682 53.03900146484375 30836.16796875 58.065460205078125 106449.28125 58.068580627441406 10044.0634765625 58.305015563964844 5881.36083984375 58.374366760253906 5120.6455078125 59.07324981689453 100773.15625 65.03878784179688 27959.05078125 65.10797882080078 5659.55517578125 67.05460357666016 15543.2734375 73.70563507080078 5022.94091796875 77.0387191772461 10833.16015625 78.04635620117188 27534.578125 79.05439758300781 393174.875 89.03872680664062 17460.27734375 91.05443572998047 729812.0 95.04927825927734 28397.923828125 104.04938507080078 18147.998046875 105.0337905883789 55560.01171875 105.04493713378906 10410.2255859375 106.04202270507812 51709.11328125 106.06533813476562 1236420.375 107.04931640625 31063.93359375 109.06497192382812 68986.9921875 116.0496826171875 747255.5625 119.06049346923828 24770.150390625 124.0521240234375 29341.76171875 130.40054321289062 5436.02978515625 132.04434204101562 61728.27734375 133.65994262695312 11352.4013671875 134.06028747558594 7284598.5 134.46263122558594 9943.9775390625 141.35145568847656 5587.58251953125 152.01644897460938 8293.86328125 152.04779052734375 112618.7421875 152.07064819335938 123522.640625 END IONS BEGIN IONS TITLE=CCMSLIB00010102246 PEPMASS=116.049626 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_61_NMethylanthranilicAcid-NMA_1_Rg80to1200-CE205060-10ugmL-S1_Run319.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-methylanthranilic acid CollisionEnergy:205060 [M-2H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC1=CC=CC=C1C(=O)O INCHI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) INCHIAUX=WVMBPWMAQDVZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102246 SCANS=1688 51.858585357666016 7319.65625 57.93513488769531 16583.38671875 63.02314758300781 46791.45703125 65.03893280029297 33481.40234375 70.06566619873047 9367.775390625 74.93113708496094 12544.3271484375 74.93783569335938 135361.078125 79.05442810058594 11133.248046875 88.0758285522461 14779.037109375 89.03876495361328 1234936.125 90.0341796875 40485.7578125 92.94841766357422 33741.296875 115.96418762207031 9882.919921875 116.0497055053711 973658.75 129.41012573242188 7913.43701171875 134.0602264404297 115505.5390625 END IONS BEGIN IONS TITLE=CCMSLIB00010102253 PEPMASS=134.060178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_61_NMethylanthranilicAcid-NMA_1_Rg80to1200-CE205060-10ugmL-S1_Run319.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-methylanthranilic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC1=CC=CC=C1C(=O)O INCHI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) INCHIAUX=WVMBPWMAQDVZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102253 SCANS=1751 51.02349853515625 40478.16015625 52.24314880371094 43083.0625 53.0389404296875 764793.1875 64.4471435546875 43641.79296875 65.03885650634766 197234.71875 74.4747085571289 42123.5078125 76.22106170654297 41109.02734375 78.04680633544922 215529.984375 79.05438995361328 1892464.75 89.03856658935547 252122.078125 91.05442810058594 2396435.5 95.04914855957031 288015.65625 104.04987335205078 86471.140625 105.03376770019531 258578.796875 105.04471588134766 100620.3359375 106.04138946533203 105316.09375 106.06533813476562 2629848.25 107.04911041259766 105663.5859375 109.06494903564453 74909.390625 116.04969024658203 1968319.0 126.35258483886719 44172.09375 132.04454040527344 202858.421875 134.06027221679688 2700702.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102245 PEPMASS=116.049512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_61_NMethylanthranilicAcid-NMA_1_Rg80to1200-CE102040-10ugmL-S1_Run318.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-methylanthranilic acid CollisionEnergy:102040 [M-2H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC1=CC=CC=C1C(=O)O INCHI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) INCHIAUX=WVMBPWMAQDVZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102245 SCANS=1676 51.05567932128906 6828.8134765625 60.2215576171875 6378.0869140625 63.02320861816406 24197.55859375 65.03865051269531 11801.4296875 70.06512451171875 10057.02734375 73.00421142578125 6530.919921875 74.9310073852539 9627.2021484375 74.93263244628906 7770.2373046875 74.93769836425781 102306.46875 79.05424499511719 8716.9658203125 88.07585144042969 20780.169921875 89.03871154785156 933670.5 90.03394317626953 19145.927734375 91.43736267089844 7459.8154296875 92.43558502197266 7949.9970703125 92.44156646728516 6837.7265625 92.94827270507812 13887.5966796875 104.35236358642578 7819.13134765625 115.96424102783203 22554.201171875 116.04963684082031 1195746.5 134.06027221679688 115194.171875 END IONS BEGIN IONS TITLE=CCMSLIB00010102251 PEPMASS=134.06015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_61_NMethylanthranilicAcid-NMA_1_Rg80to1200-CE102040-10ugmL-S1_Run318.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-methylanthranilic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC1=CC=CC=C1C(=O)O INCHI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) INCHIAUX=WVMBPWMAQDVZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102251 SCANS=1739 50.71146774291992 37254.48828125 53.03892517089844 358182.96875 53.41193771362305 41839.44921875 65.03868865966797 103789.203125 66.87625122070312 39143.87109375 68.81779479980469 47625.375 78.04643249511719 143747.03125 79.05439758300781 1586205.875 82.07382202148438 51709.86328125 89.03861236572266 133650.171875 91.05436706542969 2569818.0 95.0491714477539 141984.4375 104.04904174804688 62974.78515625 104.35295104980469 52150.25390625 105.03365325927734 207985.703125 106.04169464111328 99748.0546875 106.0653076171875 3353121.5 107.04893493652344 72549.0390625 109.0650634765625 130449.0546875 116.04962921142578 2345245.0 132.0444793701172 195187.3125 134.0602264404297 4954130.5 136.2954864501953 56228.16015625 END IONS BEGIN IONS TITLE=CCMSLIB00010102252 PEPMASS=152.070742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_61_NMethylanthranilicAcid-NMA_1_Rg80to1200-CE102040-10ugmL-S1_Run318.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-methylanthranilic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC1=CC=CC=C1C(=O)O INCHI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) INCHIAUX=WVMBPWMAQDVZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102252 SCANS=1740 54.810569763183594 30020.68359375 59.073123931884766 79460.7890625 69.24311828613281 29731.26953125 79.05424499511719 82824.6015625 91.05440521240234 174511.1875 93.64286041259766 30870.455078125 106.04139709472656 46685.86328125 106.06529235839844 489570.03125 116.04976654052734 326265.53125 134.06021118164062 12861627.0 152.0480194091797 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SPECTRUMID=CCMSLIB00010102249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102249 SCANS=1517 52.06191635131836 3660.989013671875 52.897945404052734 3823.460693359375 54.93722915649414 4409.26220703125 59.04389953613281 3869.052734375 65.17020416259766 3600.71044921875 65.56587982177734 3507.6982421875 104.36283874511719 5420.9072265625 106.06610870361328 139253.296875 129.05929565429688 3518.506591796875 150.05599975585938 2550720.25 153.3913116455078 3710.181884765625 201.91629028320312 3797.572998046875 323.1009826660156 455345.875 END IONS BEGIN IONS TITLE=CCMSLIB00010102248 PEPMASS=150.055901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_61_NMethylanthranilicAcid-NMA_1_Rg80to1200-CE205060-10ugmL-S1_Run321.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-methylanthranilic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC1=CC=CC=C1C(=O)O INCHI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) INCHIAUX=WVMBPWMAQDVZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102248 SCANS=1511 51.46259307861328 2662.16943359375 54.2796516418457 3059.060791015625 63.002685546875 3920.678466796875 69.1319580078125 2820.9208984375 92.4560775756836 4642.2705078125 93.19081115722656 2978.346923828125 98.88166046142578 2835.180908203125 106.06622314453125 301268.125 106.99266052246094 8656.625 120.04585266113281 4219.97021484375 150.00184631347656 4591.69384765625 150.05593872070312 315619.84375 END IONS BEGIN IONS TITLE=CCMSLIB00010102250 PEPMASS=323.100879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_61_NMethylanthranilicAcid-NMA_1_Rg80to1200-CE205060-10ugmL-S1_Run321.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-methylanthranilic acid CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC1=CC=CC=C1C(=O)O INCHI=InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) INCHIAUX=WVMBPWMAQDVZCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102250 SCANS=1514 56.26662063598633 3892.733642578125 64.35286712646484 3750.556640625 74.99361419677734 6184.8818359375 85.85481262207031 3542.06982421875 106.066162109375 266338.65625 148.0415802001953 6490.791015625 149.30682373046875 4001.85107421875 150.05592346191406 1929528.875 151.0594482421875 4604.97802734375 266.1785583496094 4134.2998046875 323.10113525390625 143958.578125 END IONS BEGIN IONS TITLE=CCMSLIB00010102254 PEPMASS=593.070195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_75_Luteolin-Lu_1_Rg80to1200-CE205060-10ugmL-S1_Run391.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Luteolin CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102254 SCANS=1583 50.275760650634766 4009.912109375 56.03878402709961 4906.23876953125 59.65993881225586 3887.697509765625 63.02370834350586 5508.1884765625 65.00273895263672 7354.71044921875 69.18191528320312 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TITLE=CCMSLIB00010102255 PEPMASS=593.070026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_75_Luteolin-Lu_1_Rg80to1200-CE102040-10ugmL-S1_Run390.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Luteolin CollisionEnergy:102040 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102255 SCANS=1589 104.35931396484375 4712.73876953125 118.73975372314453 5147.99072265625 123.03914642333984 4207.390625 133.02993774414062 5556.03076171875 136.31112670898438 4464.65576171875 151.00355529785156 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SPECTRUMID=CCMSLIB00010102256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102256 SCANS=1773 55.93977737426758 3116.01171875 56.124298095703125 3124.619873046875 67.31938171386719 3061.26220703125 72.51152038574219 3187.47265625 103.40975952148438 3187.332275390625 104.34331512451172 3589.20068359375 120.05062103271484 3436.1513671875 136.28460693359375 3500.697265625 144.27682495117188 3955.5009765625 145.58888244628906 3384.244384765625 179.48089599609375 3532.40673828125 214.5165557861328 3545.5703125 260.6315612792969 3293.9541015625 309.0343933105469 51129.44921875 END IONS BEGIN IONS TITLE=CCMSLIB00010102257 PEPMASS=309.034766 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_75_Luteolin-Lu_1_Rg80to1200-CE102040-10ugmL-S1_Run388.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Luteolin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102257 SCANS=1791 51.85932540893555 2842.667236328125 55.59148025512695 3695.576416015625 60.30796813964844 3826.659423828125 78.9247817993164 3378.3232421875 84.4637451171875 3824.819580078125 87.9855728149414 3332.94775390625 92.43095397949219 3259.154052734375 104.34275817871094 3648.703125 118.71807861328125 3389.588134765625 134.18052673339844 3163.626220703125 256.0515441894531 3811.006591796875 309.03509521484375 97510.1484375 309.20074462890625 3430.4716796875 END IONS BEGIN IONS TITLE=CCMSLIB00010102258 PEPMASS=190.086289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_13_Indole3PropionicAcid-IPA_1_Rg80to1200-CE102040-10ugmL-S1_Run74.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-propionic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CCC(=O)O INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102258 SCANS=1736 51.96942901611328 15953.2431640625 55.01811981201172 1103811.125 58.840232849121094 15556.328125 85.14517974853516 16203.4560546875 89.70943450927734 16187.466796875 130.06524658203125 10298364.0 131.0688018798828 90893.6796875 134.03038024902344 20932.611328125 136.28958129882812 18196.46875 144.08059692382812 100828.2734375 154.0654754638672 20551.609375 172.0757293701172 3484257.25 185.50563049316406 23928.998046875 190.08628845214844 2776157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102260 PEPMASS=172.075671 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_13_Indole3PropionicAcid-IPA_1_Rg80to1200-CE102040-10ugmL-S1_Run74.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-propionic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CCC(=O)O INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102260 SCANS=1739 55.01817321777344 749991.5625 55.76128387451172 4811.52978515625 59.25450134277344 5203.06201171875 61.164344787597656 4571.1298828125 89.07149505615234 5784.5498046875 89.9400863647461 33468.01953125 92.4352798461914 5850.40966796875 104.35179901123047 5699.634765625 107.95040893554688 22928.533203125 125.96099853515625 21486.326171875 130.06532287597656 1296036.375 130.96678161621094 58304.0 144.08070373535156 12529.3681640625 148.97714233398438 120871.0390625 154.06492614746094 13957.9501953125 172.07579040527344 1060807.625 176.69378662109375 5705.8994140625 END IONS BEGIN IONS TITLE=CCMSLIB00010102259 PEPMASS=190.08604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_13_Indole3PropionicAcid-IPA_1_Rg80to1200-CE205060-10ugmL-S1_Run75.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-propionic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CCC(=O)O INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102259 SCANS=1743 55.01808166503906 473060.5 55.292964935302734 3690.3134765625 73.02828216552734 18905.248046875 82.44908142089844 3905.1767578125 85.76354217529297 3361.574462890625 89.75875091552734 4690.35595703125 92.4329833984375 4498.8369140625 98.20025634765625 3549.612060546875 103.0543212890625 8934.8828125 117.05725860595703 11485.3115234375 118.06497955322266 7044.64990234375 126.21381378173828 3942.683349609375 128.0487823486328 5069.2998046875 129.05738830566406 4700.3037109375 130.0651092529297 4336385.5 131.068359375 49284.859375 144.08062744140625 55534.75 154.06504821777344 6342.50732421875 172.0755615234375 613493.5 172.45030212402344 3991.55810546875 190.0861053466797 507725.34375 202.83453369140625 3735.295654296875 END IONS BEGIN IONS TITLE=CCMSLIB00010102261 PEPMASS=172.075463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_13_Indole3PropionicAcid-IPA_1_Rg80to1200-CE205060-10ugmL-S1_Run75.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-propionic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CCC(=O)O INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102261 SCANS=1748 53.93709945678711 4183.03125 55.01808166503906 649841.5 71.92929077148438 30117.67578125 72.02210998535156 3979.813232421875 72.04436492919922 5665.41552734375 72.93708801269531 13433.568359375 75.34016418457031 4441.60791015625 78.13702392578125 4346.1220703125 89.90625 5596.66943359375 89.93989562988281 51657.484375 103.05473327636719 5733.4951171875 107.67816162109375 4274.70458984375 107.9502182006836 41669.8984375 125.96080780029297 27610.267578125 127.3130874633789 4121.72412109375 130.06512451171875 1234984.375 130.93405151367188 4608.0576171875 130.96627807617188 52772.50390625 144.0809326171875 13754.1455078125 146.68276977539062 4217.2919921875 148.9770050048828 80877.4296875 154.0652618408203 14927.4189453125 172.0755157470703 458788.71875 END IONS BEGIN IONS TITLE=CCMSLIB00010102262 PEPMASS=188.07142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_13_Indole3PropionicAcid-IPA_1_Rg80to1200-CE205060-10ugmL-S1_Run77.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-propionic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CCC(=O)O INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102262 SCANS=1595 59.013450622558594 390084.15625 60.57853317260742 3709.779541015625 61.98802947998047 17696.529296875 75.37528228759766 3096.712890625 77.53077697753906 2821.395263671875 80.03580474853516 3322.712646484375 86.8077392578125 3674.63671875 92.44087982177734 3862.88623046875 99.92533874511719 9600.4033203125 114.15804290771484 3112.427490234375 116.05043029785156 192287.25 116.5678939819336 3375.1015625 118.7360610961914 5282.44970703125 136.30393981933594 4790.76025390625 141.86781311035156 31479.869140625 142.06591796875 50387.8046875 144.08151245117188 44305.37109375 159.87820434570312 13486.5419921875 163.00518798828125 3158.225341796875 164.79824829101562 3408.295654296875 188.07130432128906 129356.296875 END IONS BEGIN IONS TITLE=CCMSLIB00010102263 PEPMASS=188.071445 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_13_Indole3PropionicAcid-IPA_1_Rg80to1200-CE102040-10ugmL-S1_Run76.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-propionic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CCC(=O)O INCHI=InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14) INCHIAUX=GOLXRNDWAUTYKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102263 SCANS=1601 56.46978759765625 3415.738525390625 59.013370513916016 560870.3125 61.98788070678711 14688.8740234375 74.00718688964844 3197.174560546875 99.92574310302734 12531.904296875 115.92072296142578 8477.6123046875 116.05043029785156 216519.609375 116.92871856689453 6466.06298828125 119.94707489013672 3815.98681640625 141.86798095703125 54617.23828125 142.0658416748047 59743.94921875 144.0816650390625 63428.46875 159.87860107421875 22388.546875 187.8611602783203 6396.17822265625 188.07144165039062 266988.75 END IONS BEGIN IONS TITLE=CCMSLIB00010102264 PEPMASS=263.128471 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_31_AbscisicAcid-ABA_1_Rg80to1200-CE205060-10ugmL-S1_Run169.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=abscisic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102264 SCANS=1596 57.03410720825195 9361.0087890625 58.58225631713867 3612.810546875 67.70186614990234 3439.066162109375 71.0135498046875 7532.1279296875 71.0497817993164 4988.42724609375 79.05524444580078 4382.240234375 79.87710571289062 3430.01513671875 83.05009460449219 12882.3623046875 88.70960998535156 3572.420654296875 92.45663452148438 4369.27587890625 93.07080078125 5290.88037109375 95.05012512207031 8273.9541015625 97.02947235107422 13997.001953125 107.04998779296875 4123.6552734375 108.0576400756836 5293.58349609375 109.02952575683594 14630.716796875 109.06584930419922 11360.8134765625 111.04549407958984 22577.638671875 113.06097412109375 14044.2216796875 119.08660888671875 18186.423828125 121.06600952148438 7128.33935546875 122.03727722167969 40342.4609375 123.04496765136719 4788.68017578125 123.08131408691406 13266.6611328125 125.06060028076172 39898.8203125 135.08155822753906 7234.86474609375 136.0529327392578 46414.96484375 137.06077575683594 15294.0361328125 137.09661865234375 4717.57421875 138.06813049316406 40637.57421875 138.07675170898438 3326.77099609375 138.43052673339844 3714.1123046875 139.07626342773438 58691.16796875 147.081298828125 3417.151123046875 148.0529022216797 23073.7265625 149.06094360351562 7670.96630859375 151.0762176513672 118097.640625 151.0892333984375 6923.58740234375 152.04783630371094 9707.5986328125 152.08404541015625 101614.2265625 152.09716796875 7221.7568359375 153.09182739257812 15342.6015625 159.11817932128906 10205.869140625 161.09742736816406 18000.701171875 163.0763702392578 26711.90234375 167.07188415527344 4882.4580078125 170.05908203125 4034.9248046875 171.08230590820312 4716.31884765625 185.09725952148438 15259.859375 186.10470581054688 5264.9140625 188.08447265625 11917.720703125 189.09176635742188 35160.09375 201.1283416748047 63669.4921875 203.10768127441406 105590.84375 203.12815856933594 6815.26171875 204.11538696289062 147859.328125 216.91990661621094 3566.15185546875 219.13877868652344 195078.203125 236.10873413085938 5320.8037109375 263.1284484863281 111339.2578125 END IONS BEGIN IONS TITLE=CCMSLIB00010102279 PEPMASS=549.246407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_31_AbscisicAcid-ABA_1_Rg80to1200-CE205060-10ugmL-S1_Run169.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=abscisic acid CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102279 SCANS=1607 50.144805908203125 5677.91845703125 57.03404998779297 8036.89892578125 57.30883026123047 6566.57373046875 59.880828857421875 6363.07666015625 67.01861572265625 7370.47802734375 71.01341247558594 17802.87890625 71.0500259399414 6495.77099609375 74.9189682006836 6576.6376953125 78.52310180664062 5950.8310546875 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_31_AbscisicAcid-ABA_1_Rg80to1200-CE102040-10ugmL-S1_Run166.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=abscisic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102270 SCANS=1761 51.517757415771484 6826.78564453125 54.09145736694336 7463.70849609375 56.01311111450195 7189.84814453125 65.46615600585938 7804.4091796875 73.03695678710938 7778.5048828125 80.18931579589844 7191.4111328125 82.44007110595703 9267.580078125 92.42642974853516 9950.037109375 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71.04961395263672 15742.9990234375 79.05487060546875 6561.97119140625 83.04988861083984 42424.22265625 85.0654067993164 13450.5185546875 97.02890014648438 9650.033203125 97.200439453125 4826.78662109375 105.0703125 7482.04638671875 123.08109283447266 17492.896484375 129.07122802734375 9706.248046875 140.1175537109375 5489.306640625 143.08644104003906 31122.529296875 144.0574951171875 6319.71142578125 145.10208129882812 343559.625 147.09686279296875 5982.4306640625 179.66055297851562 6059.0849609375 202.5153045654297 5054.81640625 207.1175994873047 9415.37109375 213.17236328125 4812.3046875 223.14895629882812 58626.12890625 227.75502014160156 6162.89111328125 237.12762451171875 4884.42138671875 239.1438751220703 26262.490234375 241.159423828125 13793.43359375 267.1394348144531 12018.2607421875 285.1495666503906 66284.65625 329.139404296875 1508670.25 END IONS BEGIN IONS TITLE=CCMSLIB00010102276 PEPMASS=208.016922 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_11_4Chloroindole3AceticAcid-4CIIAA_1_Rg80to1200-CE102040-10ugmL-S1_Run66.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-chloroindole-3-acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC2=C(C(=C1)Cl)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14) INCHIAUX=WNCFBCKZRJDRKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102276 SCANS=1610 61.987770080566406 9251.1259765625 65.40586853027344 5206.4638671875 73.54926300048828 6566.0703125 74.49076843261719 6786.1484375 87.9253158569336 11645.9931640625 103.91997528076172 16796.52734375 108.89319610595703 5853.60546875 128.05056762695312 11554.8359375 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SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102277 SCANS=1604 52.112403869628906 5422.09326171875 87.9250259399414 6217.28369140625 91.39514923095703 5384.322265625 94.5284652709961 5592.43798828125 103.92050170898438 10251.95703125 128.05020141601562 24687.109375 146.06106567382812 97311.6640625 159.86001586914062 5612.71142578125 162.0115203857422 10127.2958984375 164.0272216796875 2556137.0 165.03076171875 15571.6591796875 172.0405731201172 6719.38330078125 195.0078887939453 8691.3369140625 208.01681518554688 111506.9140625 END IONS BEGIN IONS TITLE=CCMSLIB00010102278 PEPMASS=210.031448 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_11_4Chloroindole3AceticAcid-4CIIAA_1_Rg80to1200-CE205060-10ugmL-S1_Run65.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-chloroindole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC2=C(C(=C1)Cl)C(=CN2)CC(=O)O INCHI=InChI=1S/C10H8ClNO2/c11-7-2-1-3-8-10(7)6(5-12-8)4-9(13)14/h1-3,5,12H,4H2,(H,13,14) INCHIAUX=WNCFBCKZRJDRKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102278 SCANS=1788 70.86481475830078 6183.78662109375 92.42316436767578 7364.62890625 102.04662322998047 25513.486328125 104.04890441894531 10557.25390625 113.08484649658203 7209.2451171875 118.06471252441406 9044.40625 125.56192779541016 6831.38330078125 128.04946899414062 276352.78125 129.04660034179688 8759.32421875 129.05685424804688 41986.32421875 130.06475830078125 11180.0556640625 137.0153350830078 287573.8125 142.2428741455078 8973.6484375 146.06004333496094 53609.66015625 156.0555877685547 14432.0693359375 161.04661560058594 9622.59765625 163.01856994628906 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SCANS=1829 52.5555419921875 3194.260009765625 62.141868591308594 2933.761962890625 72.71280670166016 2937.91552734375 78.71817779541016 2912.962646484375 82.60301971435547 3335.3759765625 92.43547058105469 3583.724609375 163.35926818847656 3250.80908203125 196.0732879638672 19729.130859375 END IONS BEGIN IONS TITLE=CCMSLIB00010102309 PEPMASS=174.091481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_77_1Ethyl2Quinolone-1E2Q_1_Rg80to1200-CE102040-10ugmL-S1_Run399.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-ethyl-2(1H)-quinolone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C(=O)C=CC2=CC=CC=C21 INCHI=InChI=1S/C11H11NO/c1-2-12-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3 INCHIAUX=JRXCUTAHLPYHAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102309 SCANS=1886 53.5584602355957 64052.265625 57.06382751464844 59035.05859375 66.78675079345703 66069.453125 74.00328826904297 63390.21875 104.35509490966797 89970.4140625 128.04971313476562 213275.03125 140.7559814453125 56510.390625 141.22097778320312 64826.99609375 144.55699157714844 74161.484375 146.0601348876953 8224198.5 162.97640991210938 57544.140625 174.09149169921875 31578820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102292 PEPMASS=196.073288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_77_1Ethyl2Quinolone-1E2Q_1_Rg80to1200-CE205060-10ugmL-S1_Run400.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-ethyl-2(1H)-quinolone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C(=O)C=CC2=CC=CC=C21 INCHI=InChI=1S/C11H11NO/c1-2-12-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3 INCHIAUX=JRXCUTAHLPYHAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102292 SCANS=1842 73.99695587158203 3397.89501953125 82.44561004638672 3570.279296875 104.3469009399414 4366.904296875 109.34402465820312 3142.054931640625 170.6883087158203 2888.10595703125 196.0728302001953 7943.81787109375 END IONS BEGIN IONS TITLE=CCMSLIB00010102310 PEPMASS=174.091388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_77_1Ethyl2Quinolone-1E2Q_1_Rg80to1200-CE205060-10ugmL-S1_Run400.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-ethyl-2(1H)-quinolone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C(=O)C=CC2=CC=CC=C21 INCHI=InChI=1S/C11H11NO/c1-2-12-10-6-4-3-5-9(10)7-8-11(12)13/h3-8H,2H2,1H3 INCHIAUX=JRXCUTAHLPYHAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102310 SCANS=1901 65.63224792480469 62204.9296875 67.44158935546875 61698.6171875 128.0495147705078 2020153.125 132.0447540283203 112628.5859375 134.9730682373047 65977.515625 140.2160186767578 51367.296875 140.24806213378906 58572.703125 146.0601348876953 18628362.0 174.0914764404297 16332235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102293 PEPMASS=287.102557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_32_AbscisicAldehyde-AAld_1_Rg80to1200-CE205060-10ugmL-S1_Run172.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=abscisic aldehyde 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145.10096740722656 844806.0625 147.0804443359375 6101903.5 147.11659240722656 347718.0625 149.0600128173828 426414.75 149.09579467773438 290615.15625 153.0775604248047 551566.125 153.0909423828125 6692275.5 154.09860229492188 618094.125 156.09349060058594 349159.21875 157.1011962890625 584413.1875 159.1164093017578 587977.1875 161.09593200683594 908200.9375 161.13238525390625 657164.75 162.1029510498047 376038.71875 165.09115600585938 1078717.375 170.109130859375 776476.25 171.1173095703125 762141.8125 173.09561157226562 365466.1875 175.07508850097656 585011.75 175.1479034423828 347206.9375 185.132080078125 1772055.625 187.11123657226562 378351.875 189.12681579589844 1059739.875 193.08570861816406 468739.0625 203.14349365234375 2145226.0 205.12217712402344 2901919.5 206.2806854248047 289095.59375 231.1131134033203 443224.28125 231.1372833251953 5494308.5 249.1473846435547 11355770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102303 PEPMASS=271.128601 CHARGE=1 MSLEVEL=2 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SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-acetonitrile CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CC#N INCHI=InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102298 SCANS=1665 54.18073272705078 2698.68115234375 56.398651123046875 2523.68017578125 66.99424743652344 36202.8984375 87.0087661743164 16832.3515625 103.93161010742188 3318.157958984375 104.34976959228516 4284.18701171875 110.98424530029297 55043.67578125 118.73138427734375 3200.686279296875 119.68571472167969 3188.35205078125 126.90372467041016 4848.13671875 154.94766235351562 11590.5673828125 155.05747985839844 8366.087890625 158.07235717773438 3775.953369140625 171.95265197753906 3358.3466796875 END IONS BEGIN IONS TITLE=CCMSLIB00010102307 PEPMASS=247.133627 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_32_AbscisicAldehyde-AAld_1_Rg80to1200-CE102040-10ugmL-S1_Run173.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=abscisic aldehyde CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)CC([C@]1(/C=C/C(=C\C=O)/C)O)(C)C INCHI=InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 INCHIAUX=RIKWDZWVHUIUAM-KICRZJJPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102307 SCANS=1685 52.26945877075195 46321.1640625 79.05506896972656 63912.3046875 83.05003356933594 243494.1875 90.92654418945312 43100.77734375 91.75829315185547 50251.90234375 95.04975891113281 133250.1875 95.91807556152344 41401.08203125 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191328.0625 232.11041259765625 1026520.5625 247.1336669921875 7834854.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102308 PEPMASS=247.133706 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_32_AbscisicAldehyde-AAld_1_Rg80to1200-CE205060-10ugmL-S1_Run174.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=abscisic aldehyde CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)CC([C@]1(/C=C/C(=C\C=O)/C)O)(C)C INCHI=InChI=1S/C15H20O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h5-9,18H,10H2,1-4H3/b7-5+,11-6-/t15-/m1/s1 INCHIAUX=RIKWDZWVHUIUAM-KICRZJJPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102308 SCANS=1682 58.81662368774414 38271.24609375 62.8742790222168 39318.5 70.46031951904297 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242171.0 191.1075439453125 83528.1796875 196.07290649414062 36961.48828125 199.07615661621094 45045.984375 201.1283416748047 225153.6875 203.10769653320312 822158.3125 203.14224243164062 79146.5859375 204.115966796875 139409.65625 213.09384155273438 42437.98828125 214.09918212890625 112518.625 217.0874481201172 54057.484375 219.13848876953125 199568.953125 229.12347412109375 266633.75 231.10174560546875 289876.875 232.110107421875 312342.5 247.13380432128906 2400080.25 END IONS BEGIN IONS TITLE=CCMSLIB00010102311 PEPMASS=295.055557 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_73_Naringenin-NAR_1_Rg80to1200-CE205060-10ugmL-S1_Run379.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Naringenin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102311 SCANS=1877 50.33665466308594 2953.601318359375 53.21668243408203 2974.58056640625 55.183170318603516 3224.52734375 56.71500015258789 3145.5234375 59.677955627441406 3378.426025390625 64.27899169921875 3301.22412109375 79.395751953125 2968.097900390625 82.43627166748047 3014.208251953125 85.799560546875 3101.918701171875 175.0001983642578 45548.03515625 179.13743591308594 3539.73388671875 193.0106201171875 33994.0546875 239.03668212890625 3050.112548828125 292.5121765136719 3232.812744140625 295.0556335449219 185370.375 295.18389892578125 4183.60546875 295.88665771484375 3177.122314453125 END IONS BEGIN IONS TITLE=CCMSLIB00010102312 PEPMASS=295.055623 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_73_Naringenin-NAR_1_Rg80to1200-CE102040-10ugmL-S1_Run378.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Naringenin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102312 SCANS=1887 52.272438049316406 3079.324951171875 54.52939224243164 2969.680908203125 104.32617950439453 4749.01171875 175.0005340576172 108124.8828125 193.01109313964844 65152.81640625 269.40277099609375 3270.492431640625 295.055908203125 545642.875 295.15020751953125 10585.03515625 END IONS BEGIN IONS TITLE=CCMSLIB00010102313 PEPMASS=565.111904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_73_Naringenin-NAR_1_Rg80to1200-CE205060-10ugmL-S1_Run381.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Naringenin CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102313 SCANS=1701 63.023712158203125 10623.1884765625 65.00274658203125 9059.05078125 82.25277709960938 3462.947509765625 83.0135726928711 8712.994140625 89.71898651123047 4583.90576171875 92.44303894042969 3585.918212890625 93.03477478027344 6036.10791015625 93.787109375 5215.40478515625 107.01399993896484 24747.841796875 110.01097869873047 4383.37451171875 119.05007934570312 36470.16015625 151.003662109375 46908.9921875 165.01870727539062 4336.10302734375 197.06959533691406 4046.025634765625 271.0615234375 75476.5390625 293.04449462890625 20799.564453125 361.03057861328125 5856.89892578125 END IONS BEGIN IONS TITLE=CCMSLIB00010102314 PEPMASS=565.110958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_73_Naringenin-NAR_1_Rg80to1200-CE102040-10ugmL-S1_Run380.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Naringenin CollisionEnergy:102040 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102314 SCANS=1707 57.241817474365234 3845.1875 59.647701263427734 3941.033203125 64.87077331542969 4336.150390625 65.3899917602539 4144.24853515625 79.25814819335938 5774.90869140625 82.46058654785156 4529.81689453125 100.54920196533203 3768.08984375 101.06781768798828 3761.605224609375 104.36126708984375 4520.29736328125 110.44073486328125 4089.132080078125 119.0501937866211 6943.98046875 151.00376892089844 36005.07421875 177.01979064941406 4604.2587890625 185.53475952148438 4614.708984375 206.8152618408203 3966.895263671875 227.62484741210938 4727.0205078125 271.0278015136719 7866.95166015625 271.06085205078125 118360.453125 293.0436706542969 37907.9140625 329.2266845703125 4342.84814453125 338.89727783203125 4308.06689453125 360.95703125 5768.75 366.4053039550781 4156.2158203125 497.0926208496094 4395.4931640625 565.1119384765625 31793.51171875 END IONS BEGIN IONS TITLE=CCMSLIB00010102315 PEPMASS=204.101772 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_12_Indole3ButyricAcid-IBA_1_Rg80to1200-CE205060-10ugmL-S1_Run70.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-butyric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102315 SCANS=1898 55.01812744140625 131366.953125 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CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_65_Phenazine1CarboxylicAcid-PCA_1_Rg80to1200-CE102040-10ugmL-S1_Run338.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phenazine-1-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O INCHI=InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17) INCHIAUX=JGCSKOVQDXEQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102328 SCANS=2009 58.94028854370117 433628.53125 99.12189483642578 448493.71875 139.40415954589844 542118.0 179.06053161621094 15244747.0 181.07656860351562 1097975.375 207.055419921875 141442656.0 225.065673828125 115787696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102331 PEPMASS=263.02066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_65_Phenazine1CarboxylicAcid-PCA_1_Rg80to1200-CE102040-10ugmL-S1_Run338.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phenazine-1-carboxylic acid CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O INCHI=InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17) INCHIAUX=JGCSKOVQDXEQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102331 SCANS=2016 85.22212982177734 3277.204833984375 86.86839294433594 3223.69775390625 97.95946502685547 3231.7041015625 215.75680541992188 3194.365966796875 216.9410858154297 3488.586181640625 248.86756896972656 3290.038818359375 255.04306030273438 3915.698974609375 263.1224365234375 5238.87109375 352.3160705566406 3331.529296875 END IONS BEGIN IONS TITLE=CCMSLIB00010102340 PEPMASS=207.055312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_65_Phenazine1CarboxylicAcid-PCA_1_Rg80to1200-CE102040-10ugmL-S1_Run338.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phenazine-1-carboxylic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O INCHI=InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17) INCHIAUX=JGCSKOVQDXEQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102340 SCANS=2108 61.14128112792969 7119.87353515625 115.96493530273438 15816.18359375 137.24588012695312 7208.1181640625 179.06065368652344 1937141.0 197.07131958007812 230138.0625 207.05540466308594 1460252.625 216.70709228515625 8833.98828125 225.06570434570312 1775900.125 END IONS BEGIN IONS TITLE=CCMSLIB00010102326 PEPMASS=190.086171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_2_MethylIndole3AceticAcid-MeIAA_1_Rg80to1200-CE102040-10ugmL-S1_Run19.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl indole-3-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C=C(C2=CC=CC=C21)CC(=O)O INCHI=InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14) INCHIAUX=NAIPEFIYIQFVFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102326 SCANS=2009 51.7670783996582 6022.26171875 82.44161987304688 5520.0751953125 91.35468292236328 5565.09716796875 92.42398834228516 7503.1005859375 104.34322357177734 5957.69873046875 120.04434967041016 10870.0732421875 121.43290710449219 7320.1865234375 130.06521606445312 4818491.5 131.0682830810547 47686.60546875 136.27706909179688 6037.47509765625 140.66835021972656 6065.63330078125 146.8446502685547 7657.30517578125 160.9936065673828 5768.7685546875 162.0546417236328 88507.140625 176.0702667236328 13704.29296875 179.4083709716797 5924.5478515625 190.08616638183594 360872.21875 206.5716094970703 6126.95556640625 209.61309814453125 8914.3876953125 END IONS BEGIN IONS TITLE=CCMSLIB00010102327 PEPMASS=190.086154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_2_MethylIndole3AceticAcid-MeIAA_1_Rg80to1200-CE205060-10ugmL-S1_Run20.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl indole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C=C(C2=CC=CC=C21)CC(=O)O INCHI=InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14) INCHIAUX=NAIPEFIYIQFVFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102327 SCANS=2057 54.90175247192383 10339.6591796875 67.52210235595703 11166.46875 75.33079528808594 9644.5146484375 90.95576477050781 9491.796875 103.05437469482422 66280.625 120.04414367675781 24798.361328125 128.050048828125 13129.224609375 130.06521606445312 7612235.0 131.06854248046875 95840.640625 162.05503845214844 92325.1484375 169.14939880371094 10087.328125 190.08609008789062 244684.03125 END IONS BEGIN IONS TITLE=CCMSLIB00010102329 PEPMASS=201.048076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_17_Camalexin-Cam_1_Rg80to1200-CE205060-10ugmL-S1_Run96.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=camalexin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)C(=CN2)C3=NC=CS3 INCHI=InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H INCHIAUX=IYODIJVWGPRBGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102329 SCANS=2003 50.13710403442383 53933.2421875 56.76691436767578 59366.125 57.98740005493164 170443.46875 58.9952392578125 3794109.75 91.0540771484375 75717.8828125 116.04920959472656 282091.09375 117.05719757080078 110969.078125 130.0653839111328 114845.4296875 142.052490234375 1348772.125 143.06051635742188 286970.53125 148.02178955078125 162871.640625 160.02169799804688 716159.5625 168.06797790527344 669979.5625 169.07669067382812 306928.75 169.09059143066406 60166.16015625 173.03028869628906 61552.08203125 174.03713989257812 760319.6875 179.04061889648438 67652.6484375 200.04010009765625 241738.796875 201.04811096191406 29640136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102330 PEPMASS=225.065516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_65_Phenazine1CarboxylicAcid-PCA_1_Rg80to1200-CE205060-10ugmL-S1_Run339.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phenazine-1-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O INCHI=InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17) INCHIAUX=JGCSKOVQDXEQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102330 SCANS=2021 55.527015686035156 441113.375 56.12143325805664 474525.625 56.96442794799805 468225.46875 57.926326751708984 456474.28125 76.82999420166016 427744.4375 83.52534484863281 485240.46875 168.75119018554688 530151.5 171.05502319335938 744846.75 179.060546875 99116688.0 181.07627868652344 2228072.5 197.07122802734375 12346211.0 207.05532836914062 83256328.0 225.06565856933594 80974920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102343 PEPMASS=207.055383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_65_Phenazine1CarboxylicAcid-PCA_1_Rg80to1200-CE205060-10ugmL-S1_Run339.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phenazine-1-carboxylic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O INCHI=InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17) INCHIAUX=JGCSKOVQDXEQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102343 SCANS=2120 54.98352813720703 11475.3115234375 83.7158432006836 13517.8984375 84.78133392333984 14677.3994140625 123.72681427001953 13085.1318359375 128.04989624023438 46574.32421875 146.0604248046875 33886.4375 152.04971313476562 192083.234375 153.04527282714844 61252.1640625 170.06004333496094 173480.03125 171.05555725097656 205646.03125 176.85360717773438 12998.6884765625 178.05392456054688 12317.8515625 179.0606231689453 4399439.0 180.05572509765625 28192.787109375 190.2186737060547 14090.0380859375 197.07130432128906 634963.5 207.05531311035156 912763.0625 225.06565856933594 1290434.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102344 PEPMASS=247.04696 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_POS_MSMS_65_Phenazine1CarboxylicAcid-PCA_1_Rg80to1200-CE205060-10ugmL-S1_Run339.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phenazine-1-carboxylic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O INCHI=InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17) INCHIAUX=JGCSKOVQDXEQHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102344 SCANS=2121 66.77999877929688 8245.3779296875 106.05057525634766 6199.27880859375 132.32131958007812 6829.49072265625 174.8655242919922 7082.3388671875 247.0469207763672 125519.953125 END IONS BEGIN IONS TITLE=CCMSLIB00010102332 PEPMASS=329.139518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_25_GibberellicAcid7-GA7_1_Rg80to1200-CE205060-10ugmL-S1_Run138.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GA7 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O INCHI=InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 INCHIAUX=SEEGHKWOBVVBTQ-NFMPGMCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102332 SCANS=1868 56.71379470825195 3711.077392578125 59.5462646484375 3612.438720703125 60.992591857910156 4392.2177734375 61.63525390625 3362.98193359375 66.65770721435547 3710.331787109375 71.04999542236328 42582.22265625 73.02925872802734 56784.2890625 76.90159606933594 3979.036376953125 83.38861083984375 4001.064453125 89.75458526611328 3528.2958984375 90.9332504272461 4518.44580078125 91.43501281738281 3474.63427734375 95.05001831054688 4229.47021484375 106.42556762695312 4061.267578125 107.16122436523438 3713.4814453125 116.19246673583984 4135.31005859375 133.0659637451172 5073.37158203125 147.0823974609375 5105.85302734375 155.08680725097656 167696.953125 157.10220336914062 9016.19140625 173.0971221923828 15054.408203125 179.08697509765625 19095.0625 181.1025390625 15678.0595703125 183.0820770263672 23626.951171875 183.11827087402344 15147.4599609375 185.13409423828125 36253.140625 193.1024169921875 51580.28515625 195.0818634033203 13441.6328125 195.11727905273438 7003.11474609375 196.089599609375 5228.44384765625 197.13385009765625 14618.529296875 198.1052703857422 4093.3974609375 199.1130828857422 5079.345703125 201.1289825439453 11215.5009765625 207.11788940429688 15558.0546875 209.0972900390625 10513.119140625 211.1129608154297 354757.78125 213.12937927246094 9352.6748046875 219.11721801757812 9442.17578125 221.13380432128906 42674.09375 223.14935302734375 1304287.0 224.15252685546875 4740.66650390625 225.12889099121094 13217.9599609375 227.1445770263672 11818.4296875 235.1121826171875 6810.9970703125 237.1285400390625 178381.453125 239.1070556640625 4868.431640625 239.1175079345703 4012.104736328125 239.14419555664062 36277.0 241.15982055664062 65007.88671875 253.12338256835938 12272.970703125 255.10304260253906 39882.60546875 255.13504028320312 5920.83447265625 267.1391906738281 64746.10546875 285.14996337890625 43422.5625 311.1297607421875 15648.8935546875 329.1394958496094 569254.8125 END IONS BEGIN IONS TITLE=CCMSLIB00010102337 PEPMASS=659.286441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_25_GibberellicAcid7-GA7_1_Rg80to1200-CE205060-10ugmL-S1_Run138.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GA7 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O INCHI=InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 INCHIAUX=SEEGHKWOBVVBTQ-NFMPGMCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102337 SCANS=1877 51.83926773071289 12721.4921875 53.95243835449219 11710.966796875 60.57411193847656 13177.365234375 71.04986572265625 68886.2109375 73.02928161621094 93517.4453125 92.42945098876953 12782.923828125 94.07434844970703 13779.0087890625 155.08651733398438 373447.34375 158.06344604492188 12774.0751953125 163.13632202148438 15276.7919921875 173.09629821777344 29905.328125 179.0858917236328 32954.55078125 181.10206604003906 27465.8046875 183.08200073242188 20087.4453125 183.11720275878906 21063.5625 185.13345336914062 59778.953125 193.1020050048828 112534.0859375 197.1326904296875 21269.888671875 207.11766052246094 50745.40234375 209.05889892578125 15401.4873046875 211.1126251220703 633309.25 221.13414001464844 77934.578125 223.14906311035156 3920244.75 225.12826538085938 41100.234375 237.12831115722656 444222.09375 239.14479064941406 82029.3828125 241.159423828125 107279.9453125 253.12265014648438 44073.21484375 255.10226440429688 85666.859375 255.13409423828125 21466.4609375 262.77978515625 13256.0673828125 267.1380920410156 178383.53125 285.1495666503906 24534.328125 329.1395263671875 3498773.75 532.8648681640625 14825.2431640625 651.546142578125 16204.177734375 END IONS BEGIN IONS TITLE=CCMSLIB00010102341 PEPMASS=681.26836 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_25_GibberellicAcid7-GA7_1_Rg80to1200-CE205060-10ugmL-S1_Run138.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GA7 CollisionEnergy:205060 [2M-2H+Na]- 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SMILES=C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O INCHI=InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1 INCHIAUX=SEEGHKWOBVVBTQ-NFMPGMCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102336 SCANS=2043 67.0541763305664 11499.6923828125 73.99476623535156 6894.400390625 79.0543441772461 49974.16015625 81.06993103027344 51435.83984375 91.05418395996094 35312.23828125 92.82087707519531 7566.58935546875 93.0699691772461 82823.9375 95.08611297607422 8219.7041015625 105.03350830078125 20416.7578125 105.07014465332031 53889.09765625 107.08580017089844 8594.34375 111.04409790039062 133579.90625 115.0542984008789 175927.84375 117.06974792480469 13188.1552734375 128.0631866455078 11614.26171875 129.06996154785156 167508.703125 130.7227020263672 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USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102345 SCANS=1889 51.772865295410156 3211.173828125 53.921852111816406 3149.390869140625 55.50387954711914 3089.38623046875 59.01340866088867 501276.0 67.31368255615234 3471.4755859375 68.85368347167969 3217.736083984375 75.49969482421875 2737.22216796875 77.9841079711914 3813.850341796875 98.46267700195312 2867.61083984375 111.0811767578125 9546.3583984375 122.96939849853516 5713.20751953125 138.964599609375 12567.8662109375 151.04701232910156 3361.272216796875 154.9597625732422 6105.06494140625 166.95782470703125 5132.16748046875 167.14353942871094 8847.146484375 182.9544677734375 6585.9287109375 192.436767578125 3086.92578125 200.90292358398438 3733.563232421875 211.09881591796875 3522.963134765625 211.134033203125 70600.2265625 220.7687225341797 3870.717529296875 END IONS BEGIN IONS TITLE=CCMSLIB00010102350 PEPMASS=445.256638 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220318_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_C18_USDAY63663_NEG_MSMS_36_9-10DihydrojasmonicAcid-9-10-dh-JA_1_Rg80to1200-CE205060-10ugmL-S1_Run194.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9,10-dihydrojasmonic acid CollisionEnergy:205060" [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)O INCHI=InChI=1S/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10-/m1/s1 INCHIAUX=PQEYTAGBXNEUQL-NXEZZACHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102350 SCANS=1901 59.013389587402344 2401418.5 67.90441131591797 4551.86181640625 71.92495727539062 4819.03759765625 82.45561218261719 5073.66796875 85.24466705322266 4312.5341796875 90.67013549804688 4622.3359375 111.08158874511719 28260.044921875 151.11312866210938 17351.337890625 156.72833251953125 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FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_86_QuinicAcid-QA_1_Rg70to1050-CE205060-10ugmL-S1_Run446.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102416 SCANS=7058 50.23678207397461 234983.171875 53.36418151855469 290268.75 57.033966064453125 536859.5625 57.08143615722656 260738.34375 58.905025482177734 253052.3125 59.01337814331055 2593506.25 59.85143280029297 228168.234375 67.01858520507812 1590405.0 69.03423309326172 445398.84375 71.01351928710938 1872937.5 73.02906799316406 949367.75 74.56536102294922 215850.28125 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CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102417 SCANS=7061 59.01334762573242 173571.96875 60.20845031738281 33079.23046875 67.01836395263672 110443.125 69.0346450805664 39248.25390625 71.01343536376953 231800.390625 73.0290298461914 54747.67578125 80.25224304199219 42465.72265625 81.0341796875 63960.2734375 83.05001068115234 81535.015625 83.79426574707031 36825.7734375 85.0292739868164 2209254.0 87.00322723388672 45312.66015625 87.00855255126953 416203.59375 93.03443145751953 711203.0 99.00929260253906 34398.87109375 99.04499816894531 106123.734375 100.77241516113281 32676.6875 109.02949523925781 173080.484375 111.00713348388672 33553.3671875 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PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102418 SCANS=7094 56.31597900390625 37478.0546875 58.23446273803711 32711.13671875 66.79185485839844 40671.58984375 74.00692749023438 45155.45703125 82.02963256835938 48593.48828125 99.97191619873047 43257.42578125 100.0404281616211 4679976.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102422 PEPMASS=223.069611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_53_1AminoCyclopropaneCarboxylicAcid-ACC_1_Rg70to1050-CE102040-10ugmL-S1_Run278.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1- amino cyclopropane carboxylic acid CollisionEnergy:102040 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CC1(C(=O)O)N INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102422 SCANS=7119 50.62904739379883 3023.252685546875 59.01348114013672 149513.59375 59.016902923583984 7216.1181640625 94.29515075683594 4324.25732421875 100.04042053222656 1975980.0 104.36088562011719 3760.536376953125 104.44365692138672 3554.378662109375 125.90042877197266 4359.47021484375 140.78012084960938 3465.27587890625 141.016845703125 141070.953125 205.01683044433594 24500.5703125 223.02816772460938 34840.015625 223.0698699951172 286738.6875 332.351318359375 3799.837890625 457.4709167480469 4169.12841796875 END IONS BEGIN IONS TITLE=CCMSLIB00010102419 PEPMASS=100.040262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_53_1AminoCyclopropaneCarboxylicAcid-ACC_1_Rg70to1050-CE205060-10ugmL-S1_Run279.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1- amino cyclopropane carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CC1(C(=O)O)N INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102419 SCANS=7046 69.68134307861328 35513.36328125 74.0993881225586 34812.109375 82.02947998046875 70023.875 90.50534057617188 40908.40625 100.04045104980469 4319020.0 101.20191192626953 37590.67578125 END IONS BEGIN IONS TITLE=CCMSLIB00010102423 PEPMASS=223.069809 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_53_1AminoCyclopropaneCarboxylicAcid-ACC_1_Rg70to1050-CE205060-10ugmL-S1_Run279.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1- amino cyclopropane carboxylic acid CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CC1(C(=O)O)N INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102423 SCANS=7076 59.013484954833984 204645.671875 60.00254440307617 3909.415771484375 74.99102020263672 5243.1005859375 85.60255432128906 3275.681396484375 94.98050689697266 6287.46875 100.04044342041016 1813397.0 101.04450225830078 3656.2822265625 106.66136932373047 3676.83935546875 127.54325866699219 3779.856689453125 141.0168914794922 76480.9765625 205.01637268066406 23870.3515625 223.0283660888672 17901.630859375 223.06996154785156 157813.4375 250.23809814453125 3542.849365234375 272.5469055175781 3531.563232421875 295.2952880859375 3862.137451171875 321.5006103515625 3418.40869140625 END IONS BEGIN IONS TITLE=CCMSLIB00010102420 PEPMASS=102.054903 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_POS_MSMS_53_1AminoCyclopropaneCarboxylicAcid-ACC_1_Rg70to1050-CE205060-10ugmL-S1_Run277.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1- amino cyclopropane carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CC1(C(=O)O)N INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102420 SCANS=6821 53.214195251464844 3828.868408203125 56.04969024658203 549047.25 57.06989669799805 4452.6337890625 58.06507110595703 5600.46923828125 61.07439422607422 4205.67333984375 69.40917205810547 3990.71630859375 72.08078002929688 11165.625 74.05998229980469 12669.6279296875 74.09642028808594 9887.1083984375 94.13805389404297 3929.12109375 95.0420150756836 4108.3525390625 102.05476379394531 12823.189453125 102.09132385253906 38279.00390625 102.12784576416016 28770.416015625 104.3471450805664 4098.10302734375 105.38595581054688 4762.23095703125 END IONS BEGIN IONS TITLE=CCMSLIB00010102421 PEPMASS=102.054851 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_POS_MSMS_53_1AminoCyclopropaneCarboxylicAcid-ACC_1_Rg70to1050-CE102040-10ugmL-S1_Run276.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1- amino cyclopropane carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CC1(C(=O)O)N INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102421 SCANS=6887 56.04969024658203 795416.5625 57.74490737915039 5476.830078125 67.5203857421875 5803.060546875 72.08084869384766 13548.71484375 74.05995178222656 15280.1962890625 74.096435546875 5622.14794921875 82.43617248535156 6197.9951171875 89.88926696777344 4858.73583984375 90.09454345703125 4565.21533203125 91.66934967041016 5247.48046875 92.70404052734375 5500.4140625 102.0547866821289 16047.677734375 102.0912857055664 39229.75 102.12741088867188 12040.3203125 113.36294555664062 5551.369140625 119.27098083496094 5813.69091796875 END IONS BEGIN IONS TITLE=CCMSLIB00010102424 PEPMASS=177.09778 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_POS_MSMS_87_Canavanine-Can_1_Rg70to1050-CE102040-10ugmL-S1_Run448.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Canavanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C(CON=C(N)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102424 SCANS=8807 54.21079635620117 159768.703125 56.049617767333984 1456750.0 58.03999328613281 1089913.5 59.02436447143555 198733.921875 60.05573654174805 250560.578125 60.56922912597656 151830.734375 72.0442886352539 7371757.0 74.02348327636719 1273717.75 74.05979919433594 2346597.5 74.96712493896484 158889.1875 76.0504150390625 39292576.0 84.04422760009766 271405.8125 98.98403930664062 595848.625 102.05482482910156 4803260.0 104.34272766113281 179581.484375 114.06594848632812 599322.125 114.82061004638672 160277.109375 116.0814208984375 242898.09375 118.04960632324219 14286230.0 119.62451934814453 163918.515625 120.06522369384766 2106912.25 131.09254455566406 1058729.5 132.07667541503906 399659.09375 135.0763397216797 623658.375 144.14547729492188 184832.703125 158.05770874023438 161359.390625 158.96009826660156 1757385.125 159.08786010742188 1344475.0 160.07138061523438 17740536.0 176.9707794189453 907665.8125 177.0979461669922 10028663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102425 PEPMASS=159.087234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_POS_MSMS_87_Canavanine-Can_1_Rg70to1050-CE102040-10ugmL-S1_Run448.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Canavanine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C(CON=C(N)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102425 SCANS=8781 56.04960250854492 9082.212890625 58.03999710083008 6251.7919921875 63.188255310058594 3658.99951171875 65.42341613769531 3610.8828125 69.7757568359375 3259.129638671875 72.04428100585938 53798.60546875 72.08027648925781 3803.00146484375 76.05038452148438 762583.5 83.68275451660156 2843.794677734375 92.29541778564453 2863.995361328125 92.86229705810547 4233.45703125 99.09175872802734 3295.34521484375 100.07551574707031 32902.63671875 101.76065826416016 3116.772705078125 114.06610870361328 4435.67626953125 117.10196685791016 7380.380859375 118.04946899414062 16636.60546875 120.5772476196289 3079.8837890625 131.09259033203125 19888.275390625 153.96791076660156 4196.4560546875 158.9604034423828 70976.7421875 159.08709716796875 19256.080078125 159.11355590820312 5099.3896484375 160.07144165039062 16199.017578125 176.9706268310547 12452.6142578125 END IONS BEGIN IONS TITLE=CCMSLIB00010102426 PEPMASS=199.079544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_POS_MSMS_87_Canavanine-Can_1_Rg70to1050-CE102040-10ugmL-S1_Run448.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Canavanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C(CON=C(N)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102426 SCANS=8825 60.07734298706055 11174.669921875 60.0808219909668 219297.359375 61.078147888183594 9913.142578125 61.08409881591797 102672.1015625 74.0961685180664 37747.5859375 82.44176483154297 10708.419921875 95.06016540527344 375532.5625 96.05728912353516 37813.296875 96.06348419189453 399091.09375 98.03229522705078 116465.578125 98.96105194091797 16777.578125 100.075439453125 21935.623046875 110.02094268798828 16594.833984375 113.98479461669922 19932.4609375 116.9716796875 181389.453125 124.03662872314453 50306.21875 131.9950408935547 90187.8125 134.03311157226562 22782.767578125 134.95828247070312 30753.490234375 136.46484375 10113.40625 139.04727172851562 75321.3125 140.0315399169922 142278.875 148.96218872070312 12880.13671875 152.04257202148438 26739.7890625 152.968505859375 48237.8984375 154.13388061523438 53413.76953125 155.13731384277344 539246.25 157.9741668701172 198268.8125 169.12818908691406 10397.2626953125 175.9848175048828 400882.375 176.00216674804688 20585.408203125 180.94244384765625 61371.08984375 181.0690460205078 132966.84375 182.0533905029297 313467.9375 182.07167053222656 20025.630859375 198.9530029296875 261679.328125 199.0000457763672 27312.91796875 199.079833984375 588974.0625 199.1261749267578 196521.890625 199.179443359375 15248.3994140625 200.54397583007812 10349.4306640625 210.40582275390625 12585.873046875 417.1912841796875 9300.857421875 END IONS BEGIN IONS TITLE=CCMSLIB00010102427 PEPMASS=215.053177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_POS_MSMS_87_Canavanine-Can_1_Rg70to1050-CE102040-10ugmL-S1_Run448.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Canavanine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C(CON=C(N)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102427 SCANS=8793 51.215145111083984 3106.373291015625 53.15754699707031 2994.539306640625 67.32027435302734 3033.51416015625 70.8295669555664 3086.6298828125 104.349853515625 3486.055419921875 118.72801208496094 3499.148193359375 124.3813705444336 3173.990478515625 160.87179565429688 3667.356689453125 191.97213745117188 3508.796630859375 215.1230010986328 4643.138671875 215.1824188232422 5435.935546875 258.38006591796875 3358.8330078125 END IONS BEGIN IONS TITLE=CCMSLIB00010102428 PEPMASS=177.097712 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_POS_MSMS_87_Canavanine-Can_1_Rg70to1050-CE205060-10ugmL-S1_Run449.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Canavanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C(CON=C(N)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102428 SCANS=8759 54.812164306640625 138433.953125 56.04958724975586 3719420.75 58.040061950683594 2576182.25 59.02415466308594 370165.0 59.04780578613281 169150.765625 60.05561447143555 211329.15625 70.32672119140625 147284.34375 72.04426574707031 8550009.0 74.0234603881836 1890090.5 74.05989837646484 3052598.75 76.05038452148438 29347074.0 84.04415130615234 712330.3125 94.8245849609375 146714.953125 98.98403930664062 578439.125 102.05474853515625 3443161.25 102.06207275390625 231624.71875 114.06562042236328 175311.640625 118.04955291748047 5939211.5 118.71416473388672 149958.46875 118.88380432128906 132362.46875 120.0654296875 826519.9375 131.09246826171875 446409.84375 158.9601287841797 1482225.375 159.0873565673828 452797.3125 160.0712890625 5288210.5 176.97100830078125 467594.0625 177.09780883789062 3214164.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102429 PEPMASS=159.087204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_POS_MSMS_87_Canavanine-Can_1_Rg70to1050-CE205060-10ugmL-S1_Run449.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Canavanine CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C(CON=C(N)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102429 SCANS=8727 50.993309020996094 2902.98974609375 56.04960632324219 18848.18359375 58.04015350341797 15739.8974609375 59.024139404296875 4960.37255859375 59.04768371582031 2937.660400390625 70.59764099121094 3421.41845703125 71.99309539794922 2890.62841796875 72.04429626464844 50801.9609375 72.08081817626953 3416.331787109375 76.05038452148438 665813.375 82.94625091552734 2984.48046875 100.07539367675781 28405.427734375 117.10235595703125 4551.1640625 118.04966735839844 14388.810546875 125.08071899414062 3260.97021484375 131.09266662597656 6978.52734375 135.9560089111328 3819.1220703125 136.2723388671875 3868.03173828125 153.9665069580078 5298.3935546875 156.39210510253906 3306.68896484375 158.9603729248047 59342.34765625 159.0870361328125 8245.376953125 159.112060546875 3519.473876953125 160.07113647460938 7586.4248046875 176.97108459472656 14953.7646484375 183.39633178710938 3442.141845703125 196.01702880859375 3369.97021484375 270.7224426269531 3171.143798828125 274.2911071777344 3395.368408203125 318.9651184082031 2753.135009765625 334.3516540527344 3341.795654296875 END IONS BEGIN IONS TITLE=CCMSLIB00010102430 PEPMASS=199.079666 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_POS_MSMS_87_Canavanine-Can_1_Rg70to1050-CE205060-10ugmL-S1_Run449.mzML SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Canavanine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C(CON=C(N)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102430 SCANS=8768 57.93489456176758 19239.9296875 60.080867767333984 165519.234375 61.08418273925781 81581.21875 68.04947662353516 25089.068359375 69.05291748046875 23046.564453125 74.09626770019531 32614.146484375 75.94512939453125 14670.552734375 95.05328369140625 19701.8359375 95.06027221679688 497561.40625 96.05731201171875 71654.265625 96.06352996826172 534140.0625 98.03226470947266 70761.015625 98.96149444580078 38216.4296875 99.05502319335938 12068.796875 113.98538208007812 14459.853515625 116.9716796875 296166.6875 122.37217712402344 12564.4931640625 124.03702545166016 32537.318359375 125.15802764892578 14120.0556640625 131.99508666992188 72836.4609375 134.95822143554688 73467.4453125 139.0476531982422 51439.77734375 140.03135681152344 82693.8203125 148.9615478515625 21712.140625 152.0430450439453 16658.9453125 152.96878051757812 83556.65625 154.13356018066406 33274.1875 155.13746643066406 235813.90625 157.97430419921875 106111.6484375 175.98486328125 169718.484375 180.94203186035156 14122.638671875 181.06935119628906 76846.515625 182.05337524414062 186157.28125 198.95347595214844 109732.578125 199.0026092529297 13720.5615234375 199.07989501953125 320992.3125 199.12612915039062 95587.1015625 199.18128967285156 12567.10546875 208.36471557617188 24279.6640625 280.5797424316406 12297.611328125 END IONS BEGIN IONS TITLE=CCMSLIB00010102431 PEPMASS=175.083466 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=23.333333969116 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_87_Canavanine-Can_1_Rg70to1050-CE102040-10ugmL-S1_Run450.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Canavanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C(CON=C(N)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102431 SCANS=9116 56.02500534057617 21090.13671875 58.04061508178711 105567.359375 72.00868225097656 33612.54296875 73.02796936035156 13545.9111328125 74.03569030761719 827371.9375 78.9587631225586 706810.3125 82.86456298828125 11635.294921875 85.0658187866211 18271.1171875 98.0246353149414 130978.4609375 99.00872039794922 167466.046875 100.04029083251953 38628.38671875 113.06041717529297 17422.240234375 115.04006958007812 54356.8125 118.0509033203125 1865426.75 118.7321548461914 13084.009765625 133.06150817871094 100113.1171875 154.9470672607422 52944.515625 156.42904663085938 11464.4599609375 156.94606018066406 5512873.5 157.9503936767578 20492.365234375 174.95657348632812 1355887.5 175.04000854492188 135397.140625 175.06082153320312 61940.09375 175.083251953125 81078.71875 269.4843444824219 14350.6748046875 END IONS BEGIN IONS TITLE=CCMSLIB00010102432 PEPMASS=175.083633 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_87_Canavanine-Can_1_Rg70to1050-CE205060-10ugmL-S1_Run451.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Canavanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C(CON=C(N)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102432 SCANS=9003 53.432762145996094 4571.7099609375 56.02508544921875 7007.158203125 57.00851821899414 4967.6923828125 58.04045104980469 27695.03125 59.01321029663086 5321.76708984375 62.61939239501953 5799.11279296875 62.96358108520508 4791.37060546875 64.59173583984375 4787.021484375 72.00872039794922 13232.9794921875 72.04517364501953 7236.66748046875 73.99923706054688 7014.35546875 74.03572082519531 161564.4375 74.0404281616211 8235.4365234375 78.95881652832031 1582102.375 81.55227661132812 5266.759765625 82.43154907226562 4916.52978515625 85.06552124023438 11777.4931640625 98.02483367919922 55292.85546875 99.0085678100586 39216.96484375 100.04051971435547 12379.0888671875 100.92571258544922 6336.07421875 100.9671859741211 6331.95361328125 113.0606918334961 11903.37109375 115.04008483886719 29324.44921875 115.92080688476562 9066.423828125 118.0509033203125 347677.9375 131.05052185058594 31285.12890625 133.06163024902344 13861.4833984375 138.18936157226562 5101.4775390625 138.93560791015625 17223.419921875 154.94728088378906 101961.5234375 156.946044921875 2680008.75 157.94912719726562 5657.93701171875 172.9574737548828 7165.24072265625 174.95654296875 426755.59375 175.04000854492188 118033.2578125 175.0608673095703 14497.392578125 175.08421325683594 11359.421875 194.359619140625 4867.38525390625 224.01742553710938 5376.134765625 END IONS BEGIN IONS TITLE=CCMSLIB00010102433 PEPMASS=373.156067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=43.333332061768 SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=b3bac496162d476a8a1fc9e796969839/20220308_JGI-AK-TH_TN_507992_PlantStds_Set1_QE-HF_HILICZ_USHXG01602_NEG_MSMS_87_Canavanine-Can_1_Rg70to1050-CE205060-10ugmL-S1_Run451.mzML SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Canavanine CollisionEnergy:205060 [2M-2H+Na]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C(CON=C(N)N)[C@@H](C(=O)O)N INCHI=InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 INCHIAUX=FSBIGDSBMBYOPN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102433 SCANS=9033 56.0250244140625 22102.728515625 57.00920486450195 4279.03955078125 58.04072570800781 29063.212890625 59.013362884521484 6706.42822265625 63.53664016723633 4049.08349609375 63.94583511352539 3844.1064453125 65.99593353271484 24994.880859375 66.78651428222656 6024.5712890625 71.01339721679688 10976.275390625 72.00883483886719 22866.630859375 74.03582763671875 208825.71875 78.95892333984375 177255.78125 78.96416473388672 9169.408203125 96.01747131347656 4778.423828125 98.02479553222656 59521.44140625 99.0087661743164 70447.921875 99.19390869140625 3867.76904296875 100.04035949707031 15395.861328125 116.0347900390625 14336.0263671875 118.05098724365234 728490.75 118.72691345214844 4782.1328125 121.00233459472656 7928.529296875 128.29209899902344 3945.46875 133.06163024902344 39188.23828125 138.01634216308594 6414.1005859375 139.00189208984375 5756.44091796875 139.294189453125 4409.90234375 140.03199768066406 4023.109130859375 150.38992309570312 3769.20263671875 156.94601440429688 109969.484375 158.04408264160156 4278.64306640625 167.04354858398438 83376.671875 170.7894287109375 3872.80078125 174.95663452148438 91523.515625 175.0835723876953 358481.75 178.92807006835938 7322.65673828125 181.0467987060547 31862.4140625 191.06124877929688 5643.55859375 196.9385223388672 134457.046875 196.95928955078125 7102.111328125 197.06558227539062 397136.65625 209.07296752929688 5154.72998046875 219.173583984375 4779.14892578125 373.1554260253906 340947.0625 408.81475830078125 4129.8408203125 481.74462890625 4525.02685546875 END IONS BEGIN IONS TITLE=CCMSLIB00010102435 PEPMASS=174.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-citrulline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102435 SCANS=1 53.298698 16796.199219 58.029301 97246.101562 59.013401 63367.699219 65.657997 15428.299805 71.013496 22218.599609 82.426399 19080.199219 87.1175 14971.0 88.040199 375158.0 114.019997 64161.199219 115.003998 80239.203125 130.050995 118023.0 131.082993 7141880.0 155.947006 140255.0 156.031006 25165.0 174.041 94773.601562 174.089005 70010.703125 END IONS BEGIN IONS TITLE=CCMSLIB00010102436 PEPMASS=104.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-serine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CO)C(=O)O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102436 SCANS=2 53.0779 16861.599609 72.008904 1523390.0 74.024498 1792290.0 74.718102 16035.900391 92.401604 23906.0 104.028 28959.699219 104.035004 692351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102437 PEPMASS=148.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-methionine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102437 SCANS=3 51.219601 15341.599609 57.429298 13540.799805 68.856201 12435.599609 100.040001 52635.101562 148.044006 68014.296875 END IONS BEGIN IONS TITLE=CCMSLIB00010102438 PEPMASS=131.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-asparagine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C[C@H](N)C(=O)O INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102438 SCANS=4 58.0294 116253.0 70.029503 1064610.0 71.013199 29229.300781 71.024803 305702.0 72.008904 445367.0 74.753601 25793.599609 81.995102 30107.400391 86.024597 42323.601562 87.380096 23588.300781 91.775299 25190.0 92.410797 28407.199219 95.025002 587576.0 111.019997 137459.0 113.036003 1383250.0 114.019997 2363320.0 131.046005 431098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102439 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102439 SCANS=5 58.858501 54103.898438 72.008904 4480300.0 85.3451 54312.800781 91.055298 76538.898438 103.056 307765.0 119.050003 378345.0 120.670998 57120.601562 136.253006 52756.101562 144.223999 50098.699219 144.873001 51855.898438 147.044998 13935200.0 158.412003 68502.898438 163.839996 98442.101562 164.072006 7270850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102440 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102440 SCANS=6 52.068699 20066.5 59.024601 24872.400391 59.1768 21835.5 68.050301 323524.0 71.991096 95932.101562 74.006798 722126.0 95.025497 163438.0 97.040703 149174.0 103.058998 43804.101562 110.025002 32447.800781 111.045998 46613.300781 111.056999 112139.0 120.082001 344275.0 122.098 913610.0 122.108002 36032.0 130.070007 22142.5 139.059006 290854.0 140.072006 29249.300781 148.076996 88938.5 153.104004 108207.0 154.087997 53023.699219 156.085007 1474790.0 161.434998 24029.5 165.102997 970699.0 166.087997 5455240.0 179.082993 50321.699219 182.065002 27173.300781 191.082993 133859.0 197.093994 426947.0 199.091995 1768990.0 200.074997 9591480.0 208.156006 23867.099609 209.093002 1307460.0 210.501999 55299.800781 225.070007 32449.099609 243.080994 36345600.0 244.074005 27918.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010102441 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102441 SCANS=7 61.5555 3031.389893 61.603001 3228.379883 71.386803 3157.629883 73.971397 3487.120117 74.006699 5926.209961 78.243103 3569.870117 82.1689 2992.850098 82.419998 4636.589844 86.489098 3425.370117 92.610298 3406.409912 97.072403 3432.280029 104.309998 3648.040039 110.025002 3489.179932 114.782997 3561.219971 122.097 8040.700195 154.761002 3604.030029 156.085007 7046.560059 156.925003 3082.300049 160.554993 3084.570068 165.104004 14612.299805 166.087006 90755.601562 197.093002 4150.100098 199.091003 20086.0 200.074997 141052.0 209.093994 18919.699219 211.067993 6112.0 243.080994 1922840.0 286.214996 3565.620117 335.487 4276.390137 487.165009 6161.569824 END IONS BEGIN IONS TITLE=CCMSLIB00010102442 PEPMASS=141.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ectoine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCC[C@@H](C(=O)O)N1 INCHI=InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIAUX=WQXNXVUDBPYKBA-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102442 SCANS=8 59.0135 4079760.0 86.024696 186744.0 95.061699 39602.5 109.170998 8127.169922 120.059998 8893.089844 132.942993 10104.799805 141.067001 10559700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102443 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102443 SCANS=9 57.660801 39479.601562 64.428299 42261.199219 65.002998 194960.0 75.027702 36338.5 79.0187 65663.796875 79.130501 43164.300781 80.026604 351485.0 81.0345 106457.0 82.589302 41021.101562 88.353104 40922.0 91.018898 2110360.0 95.013702 418002.0 107.014 51863.0 108.022003 37027500.0 109.029999 60830.601562 111.009003 361698.0 123.010002 499895.0 123.044998 29905700.0 124.016998 408419.0 139.003998 166795.0 140.011002 91708.601562 152.011993 108598000.0 158.013 58582.699219 167.035004 29438000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102444 PEPMASS=150.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102444 SCANS=10 65.998497 45074.398438 66.009399 1366820.0 78.009697 516984.0 80.025299 39261.398438 82.041 1281920.0 90.009697 384496.0 95.169899 26391.699219 97.073097 28309.599609 105.021004 45602.199219 106.004997 192331.0 107.036003 6603530.0 108.021004 10719200.0 121.015999 304343.0 126.030998 8924520.0 132.031998 263006.0 132.613007 42141.300781 132.621994 27456.900391 133.016006 76227696.0 133.419006 33658.800781 149.559998 29618.300781 150.042007 40922000.0 151.026001 974198.0 151.039001 55355.398438 152.009995 62405.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010102445 PEPMASS=118.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Homoserine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) INCHIAUX=UKAUYVFTDYCKQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102445 SCANS=11 52.0187 2540.570068 55.018501 49082.0 58.0294 4201.410156 60.992901 3647.610107 68.014099 13216.799805 70.029602 34290.398438 71.013802 40296.898438 71.074303 2098.620117 72.008904 58307.398438 72.045403 402656.0 74.060898 14162.299805 82.417801 2510.699951 86.024803 5166.430176 88.040497 55296.300781 98.024902 706060.0 99.008904 469272.0 100.041 113743.0 101.024002 5234.859863 116.026001 4007.879883 116.035004 126131.0 117.93 2680.820068 118.051003 1003910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102446 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ISONICOTINIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccncc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102446 SCANS=12 50.057301 11661.400391 51.883598 11668.900391 54.066002 11807.599609 55.841 12962.099609 59.294601 11760.400391 60.4688 13188.299805 62.7668 12318.099609 67.1689 13709.900391 67.678001 13488.599609 67.726997 14574.299805 68.014 99005.5 69.710999 14428.400391 71.719498 13093.799805 78.034798 1693140.0 81.021797 123211.0 90.684799 14253.5 94.0298 1400010.0 104.324997 19597.800781 109.016998 26392.099609 122.025002 3172740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102447 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Ribopyranose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1OC[C@@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 INCHIAUX=SRBFZHDQGSBBOR-SOOFDHNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102447 SCANS=13 59.013599 2667.919922 66.7621 1919.359985 66.8554 1961.619995 71.014099 3307.360107 88.471199 1799.319946 126.760002 2242.48999 END IONS BEGIN IONS TITLE=CCMSLIB00010102448 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-leucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102448 SCANS=14 57.2435 2693.459961 81.447502 2162.590088 82.066299 3534.120117 84.081902 15048.5 86.145103 2505.909912 92.3936 2792.209961 110.607002 2229.98999 112.077003 2702.050049 113.060997 15505.799805 118.679001 2310.719971 118.690002 2236.959961 128.072006 3403.52002 130.087997 2628810.0 130.479004 2289.590088 END IONS BEGIN IONS TITLE=CCMSLIB00010102449 PEPMASS=174.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-citrulline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102449 SCANS=15 52.209301 1947.300049 58.500599 1822.01001 61.988098 17442.699219 65.730598 2233.850098 69.170898 2203.600098 88.040398 3849.370117 92.4086 2529.02002 125.712997 2351.540039 126.402 2542.870117 131.082993 768648.0 155.947006 148480.0 156.076004 3236.23999 157.059998 2439.290039 173.957993 22190.099609 174.087997 2923.709961 END IONS BEGIN IONS TITLE=CCMSLIB00010102450 PEPMASS=88.0404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102450 SCANS=16 51.0933 1854.119995 67.579201 1946.400024 73.965103 2102.419922 82.410202 1946.22998 84.755699 1829.920044 88.040398 186684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102451 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Xylose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C[C@H](O)[C@@H](O)[C@H](O)CO INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1 INCHIAUX=PYMYPHUHKUWMLA-VPENINKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102451 SCANS=17 54.0238 2772.139893 57.034199 117061.0 58.005699 143796.0 58.0089 7031.370117 59.013599 1207920.0 60.992901 4076.899902 66.075401 3255.48999 66.752998 3957.459961 69.034401 149151.0 71.013702 246403.0 72.992996 243554.0 73.029404 107080.0 83.013901 189259.0 83.0196 6362.359863 85.029602 657202.0 87.008904 43831.5 87.044998 27379.300781 89.024498 20560.900391 92.3918 4544.22998 95.013901 19584.900391 99.009003 6562.75 101.025002 111177.0 103.040001 36837.300781 104.304001 6066.549805 113.024002 16482.800781 129.018997 119501.0 131.035004 1143060.0 147.029999 24075.699219 149.046005 1862080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102452 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102452 SCANS=18 61.082802 8801.709961 66.759003 11675.200195 66.890297 8144.580078 68.013802 31808.400391 78.034698 1036460.0 78.558296 7641.339844 81.021698 48145.800781 83.187401 7881.589844 92.401398 11156.400391 93.6325 9149.19043 94.029701 612489.0 104.310997 8551.889648 108.796997 9247.94043 109.016998 32951.5 122.025002 2328190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102453 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxycinnamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C/c1ccccc1O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102453 SCANS=19 60.5602 35390.398438 61.632801 37129.601562 62.6068 41407.898438 69.639099 47750.0 74.463203 42587.601562 81.026604 45226.699219 91.055496 338863.0 92.732399 47742.300781 93.0345 329653.0 117.035004 1033780.0 118.042 74456.601562 118.709 95287.601562 118.717003 68367.101562 118.960999 168871.0 119.050003 202420992.0 119.385002 50551.898438 119.392998 70416.601562 136.255005 57258.101562 163.039993 5628280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102454 PEPMASS=256.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102454 SCANS=20 59.013401 22775.5 71.013496 2466.860107 71.237099 2409.909912 89.0243 21075.0 92.400902 2249.719971 99.925797 2853.48999 100.040001 28705.199219 100.352997 2413.080078 101.025002 42253.398438 119.035004 113859.0 120.885002 2301.52002 136.244003 2270.97998 140.035004 2972.73999 142.050995 3639.929932 173.957993 2343.429932 190.835999 2249.790039 190.962997 2344.909912 210.072998 4848.930176 220.082993 13644.5 220.513 2577.790039 220.697998 2239.73999 237.869003 11342.700195 255.882004 29296.900391 255.906998 4447.02002 256.028992 4494.240234 256.05899 133698.0 256.238007 9791.719727 END IONS BEGIN IONS TITLE=CCMSLIB00010102455 PEPMASS=220.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102455 SCANS=21 51.1479 1843.540039 58.005501 14259.5 58.0294 3963.669922 59.013401 102012.0 66.7631 2797.449951 68.111504 1893.209961 71.013397 24860.0 72.992798 24070.800781 73.417 1955.699951 82.997704 2058.030029 83.013603 9513.089844 84.285301 2492.340088 86.965103 2190.129883 89.0243 72685.296875 92.4077 2443.169922 100.040001 99723.898438 101.024002 98027.101562 104.318001 2972.439941 119.035004 94284.101562 142.050995 4542.970215 211.313004 4044.47998 220.147003 14131.799805 220.703003 2555.659912 END IONS BEGIN IONS TITLE=CCMSLIB00010102456 PEPMASS=280.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102456 SCANS=22 58.6049 2099.439941 74.215103 2182.149902 92.400398 2782.98999 119.035004 3625.5 131.376999 2446.280029 154.947006 7947.279785 159.529007 1934.72998 172.957001 2482.540039 207.584 2027.0 210.147995 4627.459961 237.985001 8950.080078 256.122009 2577.350098 280.049011 4467.549805 280.230988 2322.77002 END IONS BEGIN IONS TITLE=CCMSLIB00010102457 PEPMASS=114.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-proline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102457 SCANS=23 66.0345 9386.379883 66.755096 2041.680054 69.659103 1706.810059 70.2043 2077.909912 73.967102 2558.26001 82.4132 2206.060059 86.024498 3871.429932 114.056 348687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102458 PEPMASS=104.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Serine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(=O)O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) INCHIAUX=MTCFGRXMJLQNBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102458 SCANS=24 56.865101 2381.840088 59.0135 3908.189941 60.017101 2235.419922 61.581902 2509.97998 66.748901 2465.030029 72.008904 942307.0 74.024597 1095530.0 82.404602 2733.75 102.418999 2222.22998 102.808998 2130.73999 104.036003 407556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102459 PEPMASS=239.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-cystine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102459 SCANS=25 51.089199 2010.209961 51.9893 1934.780029 64.952202 19811.599609 71.990997 9931.469727 73.963097 2848.48999 74.006798 246978.0 86.024803 45923.0 92.389603 2831.48999 117.997002 28326.900391 120.013 719117.0 151.985001 109218.0 210.585999 4667.75 238.869995 17603.599609 239.016006 39905.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010102460 PEPMASS=145.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Lysine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) INCHIAUX=KDXKERNSBIXSRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102460 SCANS=26 73.961403 2105.409912 99.093002 3163.959961 101.060997 4778.529785 118.667 2905.610107 143.082993 2641.459961 145.098007 551264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102461 PEPMASS=89.0244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lactic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(=O)O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) INCHIAUX=JVTAAEKCZFNVCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102461 SCANS=27 58.832199 2448.550049 60.992699 4739.779785 71.013603 137558.0 72.992897 15245.0 73.978401 2513.129883 87.008698 89729.5 89.024399 3020080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102462 PEPMASS=115.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Oxopentanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C(=O)O INCHI=InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=KDVFRMMRZOCFLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102462 SCANS=28 60.504902 37031.800781 62.667801 34117.601562 63.194 29770.900391 71.013603 285918.0 71.049896 76950.898438 73.973099 36223.398438 82.771103 31494.900391 87.045197 339491.0 97.0298 32732.099609 97.931396 78462.203125 106.707001 35398.898438 114.933998 446047.0 115.040001 2921880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102463 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SYRINGIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)cc(OC)c1O INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102463 SCANS=29 65.002602 7664.040039 67.0187 12659.599609 68.9981 10008.0 83.013802 33078.398438 83.899902 6074.180176 89.003403 43073.5 91.018799 14410.0 92.408096 8778.759766 95.014 101206.0 97.029602 28190.599609 104.315002 7224.129883 106.005997 41141.601562 110.000999 10959.0 110.196999 5819.399902 111.009003 37698.101562 112.987999 11268.299805 116.929001 10992.099609 120.510002 6195.459961 120.992996 25511.699219 121.029999 1882770.0 123.009003 1515310.0 123.044998 8049.740234 127.003998 44101.5 132.197998 6889.669922 136.016998 7797.560059 136.988007 33489.601562 137.024994 31600.900391 138.031998 2063050.0 139.003998 49893.800781 139.039993 14537.099609 153.056 3163220.0 153.128006 28853.400391 154.026993 26919.300781 154.998993 44782.898438 166.998993 3343680.0 169.013 7325.689941 178.891998 9968.55957 181.014008 104491.0 181.382004 9709.110352 182.022003 14620300.0 182.664993 9204.280273 197.046005 5763690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102464 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=maltose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QUYVBRFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102464 SCANS=30 59.013699 10001.900391 69.718498 2117.699951 71.013603 19814.099609 73.029404 5696.410156 82.433601 4369.759766 89.024399 27010.099609 92.413902 2682.389893 97.029503 5145.859863 101.025002 37100.800781 113.025002 8984.19043 113.916 2717.51001 118.700996 2780.810059 119.035004 10913.900391 143.035004 11973.5 161.044998 109363.0 179.056 52570.101562 208.447006 15997.799805 221.065994 31232.5 241.477005 2677.159912 263.078003 15815.0 281.088013 11142.900391 303.01001 4003.639893 341.110992 10948.799805 377.085999 92547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102465 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=maltose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QUYVBRFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102465 SCANS=31 56.827702 1976.959961 58.918098 2427.649902 59.0135 2296.0 60.624699 2077.379883 71.013603 16453.800781 72.921204 2240.97998 73.029297 2750.959961 82.434898 3309.949951 84.170601 2016.98999 89.024597 12451.400391 97.029297 10201.799805 98.430801 2326.120117 101.024002 20061.0 118.649002 2177.929932 143.035995 2864.419922 161.044998 21536.0 179.057007 11103.0 221.065994 2829.23999 233.897003 2106.850098 242.755997 2563.47998 299.014008 2543.189941 END IONS BEGIN IONS TITLE=CCMSLIB00010102466 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102466 SCANS=32 50.487099 85916.203125 53.790699 92598.796875 55.235699 87788.398438 57.467999 112921.0 59.0135 1027230.0 62.608398 85819.0 71.013702 17236600.0 71.050003 6962540.0 72.008797 230745.0 72.045303 231804.0 87.902603 94836.203125 88.040398 180636992.0 92.407898 98615.796875 99.045197 2288980.0 104.320999 92683.203125 107.219002 105379.0 116.036003 829595.0 116.071999 1867430.0 129.056 1274950.0 146.082001 84732200.0 182.544006 104345.0 212.207993 216173.0 218.102997 66473600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102467 PEPMASS=437.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102467 SCANS=33 62.589901 7856.109863 68.8097 7202.120117 69.665497 10600.099609 71.013397 73751.601562 88.040298 1028340.0 118.690002 9166.400391 136.253006 12739.0 146.082001 388318.0 218.104004 3685330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102468 PEPMASS=134.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102468 SCANS=34 65.014099 542179.0 68.025002 403180.0 75.184799 46141.898438 80.025299 380654.0 92.025398 7633880.0 92.395302 62138.300781 93.083099 54993.398438 107.036003 36504300.0 119.692001 51458.101562 128.994003 51375.699219 132.031998 64773.199219 133.639999 79471.703125 134.046997 163076000.0 134.455994 66448.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010102469 PEPMASS=170.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102469 SCANS=35 60.5481 2157.280029 63.7868 2194.610107 82.006104 2008.589966 96.2304 1844.540039 118.672997 1991.640015 119.166 1988.469971 126.092003 3540.459961 130.350998 2077.620117 134.046997 71311.296875 169.850006 2812.189941 END IONS BEGIN IONS TITLE=CCMSLIB00010102470 PEPMASS=148.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-methionine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102470 SCANS=36 51.769299 2225.399902 65.243301 1885.420044 73.116096 2005.72998 88.331902 2048.22998 89.645897 1819.819946 92.3909 2344.120117 100.041 2232.5 103.957001 18243.400391 132.518997 2183.469971 148.044006 2831.149902 END IONS BEGIN IONS TITLE=CCMSLIB00010102471 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102471 SCANS=37 50.611698 8851.740234 55.169701 11090.700195 59.0135 13000.0 61.9879 16183.299805 63.508598 7984.740234 66.030701 14689.200195 66.034599 389983.0 66.754204 9639.469727 68.013802 38547.699219 71.013496 38291.398438 79.416603 9101.110352 81.826103 8445.490234 82.029701 577967.0 82.411102 8223.540039 83.013603 16396.800781 84.045403 49390.101562 89.024399 18602.900391 94.029701 52230.898438 95.013397 9375.44043 95.490601 8107.390137 96.045601 69207.796875 97.029404 9289.110352 98.060799 11885.099609 104.306 10247.400391 108.045998 149239.0 110.025002 6182540.0 111.011002 14719.099609 111.019997 436800.0 117.018997 125048.0 120.045998 42928.0 122.025002 310806.0 124.040001 120158.0 126.056 42641.398438 128.035004 11986.299805 132.029999 76278.601562 134.024994 11544.900391 138.018997 81518.796875 138.056 37013.0 139.283005 7914.560059 140.035004 928722.0 140.955002 8756.719727 142.925003 44534.101562 152.035004 1496520.0 153.031006 852661.0 164.035004 50303.898438 172.479004 8977.30957 182.046005 98458.101562 200.057007 3672760.0 212.498001 9708.730469 219.686005 11716.900391 243.061996 2685210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102472 PEPMASS=303.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102472 SCANS=38 55.169899 1946.540039 60.548199 2304.449951 68.213997 2347.790039 92.3927 2979.97998 104.301003 2186.169922 110.245003 1999.77002 133.039001 2793.600098 153.781006 2201.01001 156.973007 2190.550049 176.207993 2119.77002 END IONS BEGIN IONS TITLE=CCMSLIB00010102473 PEPMASS=279.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102473 SCANS=39 54.140301 1940.699951 66.754402 2419.810059 73.968201 2728.969971 85.266502 1964.130005 92.3955 2796.23999 104.302002 2156.370117 110.025002 5277.589844 111.019997 16279.5 118.676003 2567.909912 126.421997 2301.280029 200.057007 3319.860107 216.834 2366.310059 220.673996 2238.01001 225.285004 2280.120117 243.063004 47856.898438 279.042999 3051.209961 END IONS BEGIN IONS TITLE=CCMSLIB00010102474 PEPMASS=487.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102474 SCANS=40 61.688801 2520.780029 66.376999 2221.949951 66.753799 2948.030029 72.807701 2282.389893 89.169601 2673.919922 91.7528 2443.939941 92.394402 3363.860107 98.421799 2528.530029 104.307999 2940.51001 110.025002 24687.5 110.961998 2737.389893 111.019997 5657.620117 152.035004 3607.189941 200.057007 12556.599609 210.811005 5367.149902 243.061996 150295.0 302.161987 2931.580078 424.002991 2320.850098 END IONS BEGIN IONS TITLE=CCMSLIB00010102475 PEPMASS=131.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-asparagine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C[C@H](N)C(=O)O INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102475 SCANS=41 58.0294 46274.0 66.236603 2416.070068 69.033997 2157.389893 70.029602 355279.0 70.180199 2065.600098 71.013603 22327.5 71.024803 103108.0 72.008904 135457.0 72.992599 3037.399902 73.317398 2237.850098 73.963799 2107.639893 85.040802 4474.339844 85.066399 2454.949951 86.024597 28217.5 87.045197 23347.400391 87.056297 5390.259766 92.387497 2964.439941 95.025101 187480.0 96.009201 9310.290039 104.075996 2548.449951 104.295998 2776.360107 111.019997 43536.0 113.028999 5909.180176 113.036003 428384.0 114.019997 725099.0 119.556999 2160.76001 126.82 2139.820068 131.035995 4538.819824 131.046005 130820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102476 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102476 SCANS=42 62.2714 2324.379883 69.641602 2775.870117 73.959801 2158.219971 82.406097 2522.280029 85.029602 2752.02002 92.386299 2508.27002 104.296997 2847.840088 121.456001 2240.570068 127.040001 2971.860107 135.044998 3720.939941 149.494995 2486.969971 161.024002 12042.799805 168.957993 3053.879883 173.044006 3558.110107 179.035004 10892.400391 191.056 799205.0 208.496994 3160.780029 208.516998 12810.799805 353.087006 53876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102477 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102477 SCANS=43 58.1036 33969.300781 60.553699 34247.601562 61.219101 37511.300781 65.106003 31396.900391 66.762802 49425.398438 72.008904 24985600.0 82.424896 35616.699219 91.055496 530541.0 92.404099 57283.800781 93.034599 77607.203125 100.626999 35859.101562 103.055 1504270.0 118.067001 337621.0 119.050003 2145870.0 146.061996 421087.0 147.046005 69930600.0 161.813995 36285.601562 163.839996 72811.703125 164.072006 38355000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102478 PEPMASS=118.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Threonine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) INCHIAUX=AYFVYJQAPQTCCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102478 SCANS=44 61.865501 2373.969971 72.008904 1353710.0 73.961304 2570.870117 74.024498 1841720.0 82.405701 3162.129883 92.389603 3452.919922 96.1922 2495.179932 104.296997 3356.110107 105.476997 2286.340088 117.928001 3269.899902 118.051003 338254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102479 PEPMASS=131.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-Diaminopentanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102479 SCANS=45 56.506302 2241.659912 66.287697 1783.689941 87.045197 23255.900391 92.390503 2457.919922 116.198997 1842.660034 117.203003 2018.209961 122.152 1984.150024 131.082993 292420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102480 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-ISOLEUCINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=AGPKZVBTJJNPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102480 SCANS=46 52.005001 1965.640015 58.838902 2179.080078 61.8983 2168.340088 68.311897 2395.610107 68.604698 2552.679932 72.008797 3450.47998 92.404198 3288.909912 104.318001 2564.580078 118.694 2411.189941 130.087997 1983310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102481 PEPMASS=155.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,4-Dihydroxypyrimidine-5-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cnc(O)nc1O INCHI=InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) INCHIAUX=ZXYAAVBXHKCJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102481 SCANS=47 50.903198 326251.0 51.6679 315078.0 53.471199 334565.0 68.013802 76559200.0 73.982201 573759.0 74.501602 305754.0 76.077499 318737.0 82.429398 340976.0 92.411102 361659.0 111.019997 22870300.0 112.003998 5697780.0 136.261002 366711.0 155.009995 76621696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102482 PEPMASS=140.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-histidinol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102482 SCANS=48 55.2929 42410.101562 65.8218 45046.0 66.765701 47229.5 67.029701 983273.0 78.034599 66883.898438 80.037804 804326.0 81.045601 3153120.0 82.017097 52736.199219 93.045799 204962.0 105.045998 1779410.0 108.032997 80122.796875 109.760002 46586.398438 112.028 99870.601562 121.041 180746.0 122.071999 76781.703125 123.056 1766330.0 138.067001 4506320.0 140.082993 7223810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102483 PEPMASS=344.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cyclic gmp CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=ZOOGRGPOEVQQDX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102483 SCANS=49 55.576698 10423.299805 61.645802 11060.700195 73.9795 13643.0 78.9589 433589.0 82.425201 12687.099609 92.409897 19424.0 96.969398 48207.398438 114.656998 10929.400391 133.016006 196936.0 135.688995 12081.400391 150.042007 1068070.0 258.812012 11881.0 344.040009 2832420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102484 PEPMASS=172.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminobenzenesulfonic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102484 SCANS=50 58.062901 404580.0 60.146999 360114.0 78.314301 394918.0 79.957001 18454500.0 83.051201 452504.0 92.420502 451173.0 108.045998 4649200.0 118.708 540083.0 136.264008 433515.0 172.007996 230238000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102485 PEPMASS=345.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminobenzenesulfonic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102485 SCANS=51 65.963699 2456.340088 67.486504 2198.73999 83.379997 2042.790039 92.421303 2359.879883 104.333 2681.179932 172.007004 63664.5 200.498993 2372.580078 262.234985 2743.300049 284.940002 5091.140137 END IONS BEGIN IONS TITLE=CCMSLIB00010102486 PEPMASS=383.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=S-adenosyl-L-homocysteine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102486 SCANS=52 53.751801 83207.296875 62.1036 76707.703125 71.013397 350189.0 73.705299 87439.898438 74.990601 539601.0 86.990799 535378.0 134.046997 16805100.0 137.317001 87858.703125 147.011002 105266.0 158.011993 114930.0 176.037994 179126.0 181.492004 87814.296875 188.039001 961070.0 218.065002 99903.898438 248.059998 747976.0 256.415009 87108.898438 256.609009 86653.5 289.609009 89898.796875 383.11499 10278800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102487 PEPMASS=1048.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102487 SCANS=53 87.539299 19439.099609 92.418999 21672.199219 126.904999 9871940.0 130.453995 20981.199219 166.800003 18127.300781 183.117004 19155.699219 214.246002 24460.699219 303.901001 21284.300781 322.957001 107615.0 379.95401 38147.300781 395.973999 29557.0 396.980011 23679.800781 424.645996 22317.800781 506.859009 2200950.0 523.885986 14991600.0 613.854004 18662.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102488 PEPMASS=523.886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102488 SCANS=54 65.342598 274759.0 70.207497 242153.0 72.008797 3363430.0 92.423203 314140.0 104.338997 370452.0 106.103996 239576.0 117.228996 226485.0 126.904999 49710700.0 128.507996 221890.0 153.414001 250744.0 217.981003 241822.0 253.421005 233988.0 264.514008 253362.0 272.415009 249825.0 413.154999 299827.0 506.859009 5196100.0 520.151978 305431.0 523.796021 533559.0 523.885986 15239600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102489 PEPMASS=559.863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102489 SCANS=55 50.948399 2268.22998 66.779404 3168.100098 77.880302 3152.209961 79.555801 2818.080078 87.647301 2692.139893 107.767998 2527.659912 113.926003 4642.290039 126.904999 36020.5 172.244003 2586.280029 175.671005 2364.959961 210.268997 2905.550049 216.770004 2978.52002 259.812012 2475.610107 263.033997 2624.52002 329.394989 2485.850098 332.993988 3068.699951 413.096985 2679.129883 416.949005 2762.120117 433.618988 2819.649902 464.539001 2681.179932 523.882996 25646.400391 535.481995 2647.290039 END IONS BEGIN IONS TITLE=CCMSLIB00010102490 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Aminolevulinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)CCC(=O)O INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102490 SCANS=56 66.566597 47380.699219 82.741203 40469.5 84.008797 60460.800781 86.061203 250786.0 92.401398 47192.398438 112.040001 604866.0 130.050995 1114460.0 131.806 40004.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010102491 PEPMASS=145.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-glutamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102491 SCANS=57 58.0294 337331.0 65.575996 48805.5 67.0298 102391.0 72.008698 313179.0 72.992798 55614.699219 74.0243 583461.0 82.029503 258909.0 84.045303 1249400.0 86.024399 130965.0 89.213799 57693.699219 97.040802 121813.0 98.024498 85681.0 99.056503 207191.0 101.071999 562702.0 101.921997 66195.296875 102.238998 53293.101562 107.025002 308433.0 109.041 903721.0 109.049004 78631.0 118.681 57500.0 125.035004 538112.0 127.051003 3030740.0 128.035004 1383360.0 136.242004 72484.398438 145.061996 2044000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102492 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Methylcatechol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102492 SCANS=58 57.872799 97117.101562 63.608601 96167.898438 68.997902 408076.0 71.013298 244257.0 79.874702 96291.5 81.034103 190811.0 83.049896 234891.0 85.029404 582780.0 93.034401 418853.0 95.013702 240931.0 99.045097 975421.0 108.022003 11535500.0 109.028999 3144490.0 113.025002 187277.0 121.029999 155277.0 122.037003 34974300.0 123.045998 13988300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102493 PEPMASS=161.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-hydroxylysine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)CCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102493 SCANS=59 58.4319 3911.169922 60.556301 5762.830078 70.029602 5918.330078 72.008797 34137.601562 72.045197 57882.699219 74.024597 7785.790039 80.5261 4446.77002 82.029999 5685.390137 84.045601 31167.699219 85.040604 7696.129883 95.061501 22914.699219 97.029503 7973.930176 97.040703 33566.800781 98.061302 7739.540039 99.044998 6063.589844 102.056 39628.601562 104.317001 7277.200195 109.514999 4838.189941 112.040001 30903.599609 113.071999 93254.703125 113.134003 4622.790039 115.087997 239796.0 117.102997 9266.990234 123.056999 6557.5 125.071999 137338.0 126.056 16212.299805 141.067001 137942.0 143.082993 379666.0 146.938995 5267.359863 148.240997 4341.209961 152.778 5047.620117 159.076996 92568.796875 160.891006 4831.410156 161.093002 2361810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102494 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-DIHYDROXYBENZOIC ACID CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102494 SCANS=60 59.246899 201941.0 66.7687 178781.0 81.034203 730794.0 91.018402 220662.0 104.325996 282365.0 105.001999 161097.0 108.022003 1689460.0 109.028999 107885000.0 153.018997 24705100.0 153.039993 263535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102495 PEPMASS=533.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102495 SCANS=61 51.057301 45124.300781 60.553398 52513.898438 66.759499 57923.199219 71.096603 45642.398438 82.416496 48346.898438 90.159203 48082.101562 92.401703 48502.699219 114.862 47834.699219 118.681 75905.398438 150.042007 1223840.0 162.358994 44889.398438 174.229996 48046.398438 176.057999 95822.601562 213.182007 98236.703125 214.014008 48621.601562 259.867004 51440.800781 266.088989 4640070.0 389.720001 52939.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010102496 PEPMASS=266.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102496 SCANS=62 62.997002 212275.0 68.664597 197394.0 70.913902 227988.0 82.422302 214321.0 92.3992 184831.0 104.314003 288604.0 107.036003 850853.0 108.019997 1288250.0 118.690002 264032.0 133.016006 5204660.0 150.042007 45845100.0 151.856003 255982.0 176.057999 4497020.0 210.695007 304868.0 210.714005 255824.0 253.716995 221960.0 261.347992 209513.0 266.089996 41289500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102497 PEPMASS=302.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102497 SCANS=63 54.659199 2668.169922 68.754799 2552.97998 72.992996 10248.900391 77.643997 2753.409912 78.9188 16968.199219 80.580704 2269.320068 92.396004 2580.98999 92.403999 3175.73999 118.689003 3051.060059 126.564003 2859.090088 128.492004 2384.409912 142.473007 2765.409912 150.042007 39233.300781 176.059006 4470.120117 197.725006 2473.409912 202.085999 2671.699951 225.313004 2776.51001 266.088989 184526.0 301.888 61533.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010102498 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salicylate///Bismuth Subsalicylate///Salicylate-sodium///Q4499058///SALICYLATE///Salicylic acid///salicylate///Sodium salicylate///Trolamine salicylate///salicylic acid///Magnesium salicylate///Trisalicylate-choline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102498 SCANS=64 60.558102 72810.898438 61.7789 69233.796875 63.221298 74684.601562 65.0392 76768.601562 65.969002 77161.296875 80.7742 73858.0 82.428398 97529.398438 93.034599 40763900.0 113.336998 82939.398438 117.151001 77312.5 137.024002 10122400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102499 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-kynurenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102499 SCANS=65 50.606201 10884.799805 66.756203 13040.700195 67.886398 11441.299805 72.008904 111587.0 80.437401 11131.0 101.124001 11882.5 118.067001 124334.0 118.672997 15249.5 128.050995 221520.0 129.436996 11161.200195 131.037994 100836.0 144.046005 817086.0 146.061005 779156.0 146.074997 27488.900391 167.233002 12240.700195 172.041 118851.0 180.860992 11585.900391 190.031998 24654.400391 190.050995 664150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102500 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102500 SCANS=66 66.897102 103275.0 68.050301 108279.0 74.0065 450046.0 86.678497 101521.0 92.422401 133321.0 104.336998 114301.0 120.083 115687.0 122.098 583443.0 139.059006 179733.0 147.110992 103998.0 156.085007 900626.0 165.102997 476872.0 166.087006 3284120.0 197.091003 141402.0 199.091995 775575.0 200.074997 4972660.0 209.093994 533428.0 211.522003 148053.0 243.080994 17165800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102501 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102501 SCANS=67 86.926697 52190.398438 92.422401 67866.203125 104.336998 67872.703125 136.279999 70733.296875 200.074997 92991.796875 210.895996 122206.0 210.916 63866.0 221.990005 62752.898438 243.080994 1923360.0 243.108002 89037.203125 247.072006 55036.699219 267.10199 58990.5 306.187012 59440.699219 315.06601 61893.0 394.140991 56792.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010102502 PEPMASS=167.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Cysteic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102502 SCANS=68 71.013496 12386200.0 80.964996 26346900.0 86.024597 6425390.0 95.003304 131255.0 98.905602 129783.0 149.988007 144075.0 150.970993 17813800.0 154.138 139410.0 159.378006 140792.0 167.996994 38999700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102503 PEPMASS=190.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102503 SCANS=69 66.763199 320540.0 75.344597 344163.0 82.423302 435188.0 84.045303 9199860.0 89.930496 325557.0 98.061096 10543600.0 100.040001 805055.0 104.316002 494347.0 112.041 5794530.0 142.050995 37537400.0 146.063995 495654.0 148.044006 53390700.0 190.054001 23368200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102504 PEPMASS=381.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102504 SCANS=70 73.9776 8045.740234 88.4431 6618.27002 92.405899 9183.620117 104.319 9026.379883 158.020996 8395.370117 164.753006 7125.419922 190.054001 66253.601562 264.203003 7412.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010102505 PEPMASS=426.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Adenosine diphosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102505 SCANS=71 53.326 6563.939941 54.7715 5453.330078 58.638599 5795.529785 63.235802 7443.279785 73.391701 6195.830078 76.996101 5926.120117 78.9589 626410.0 82.551697 6586.430176 96.969803 25128.5 104.255997 6224.220215 120.293999 5875.029785 134.046997 380131.0 139.362 6276.560059 158.925995 468060.0 193.078003 6597.450195 235.462997 6295.459961 267.031006 8100.52002 272.958008 55026.0 290.363007 6578.700195 290.970001 10407.400391 304.016998 15006.200195 328.04599 254241.0 346.054993 10182.700195 408.011993 87507.898438 426.02301 1215100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102506 PEPMASS=775.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-thyroxine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102506 SCANS=72 72.009003 238268.0 73.853699 102138.0 73.991501 122024.0 118.716003 163532.0 126.904999 20312800.0 167.626007 121339.0 180.296997 140928.0 522.590027 133510.0 545.138977 143819.0 574.752014 253319.0 602.742004 140240.0 603.778992 1152850.0 758.64801 171954.0 775.679016 3627050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102507 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxyphenylacetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102507 SCANS=73 50.3591 87389.5 55.982101 103642.0 56.4692 93822.398438 68.117699 86679.5 68.699699 101355.0 69.065598 101294.0 79.019203 84663.796875 79.055397 129288.0 79.690399 100605.0 81.034599 219276.0 93.034698 1017310.0 95.013496 101092.0 95.050201 546830.0 106.042999 923252.0 107.050003 27580800.0 108.022003 913004.0 121.028999 706552.0 123.044998 1773150.0 136.248001 104803.0 138.031998 183551.0 150.988998 183344.0 151.039993 8246080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102508 PEPMASS=264.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,3-Diphosphoglyceric acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](COP(=O)(O)O)OP(=O)(O)O INCHI=InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 INCHIAUX=XOHUEYCVLUUEJJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102508 SCANS=74 55.176701 1959.75 78.604698 1992.920044 78.9589 29076.199219 82.423897 2158.409912 83.346397 2059.550049 92.407097 2127.76001 104.320999 2736.860107 117.504997 2206.949951 158.925995 2901.199951 166.975006 178810.0 176.936005 27315.199219 184.983994 3057.0 196.938004 3494.320068 264.950989 12565.5 265.14801 12429.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010102509 PEPMASS=249.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102509 SCANS=75 58.924599 2345.5 59.144402 2254.050049 64.800201 2512.159912 104.310997 2382.409912 124.007004 93484.398438 167.057007 3833.209961 212.201996 2257.169922 248.973007 1039640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102510 PEPMASS=124.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102510 SCANS=76 64.969902 208977.0 79.957199 24935400.0 80.964699 193168.0 92.400398 121858.0 94.980904 165180.0 106.981003 648977.0 118.358002 123712.0 118.775002 124627.0 124.007004 34705800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102511 PEPMASS=361.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=protirelin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102511 SCANS=77 50.602699 24857.199219 58.0294 416944.0 66.763603 44701.199219 67.0298 716343.0 82.029602 170478.0 82.423401 37863.800781 84.008797 32032.400391 84.166801 31437.199219 89.201797 31945.400391 92.408096 32453.0 93.045799 114564.0 96.0093 40261.101562 97.305603 32095.900391 104.316002 31357.599609 107.049004 48593.601562 108.056999 1332920.0 109.041 44208.898438 113.071999 396887.0 118.412003 27393.199219 118.692001 28282.800781 119.932999 30644.300781 123.056999 54926.199219 124.040001 360005.0 127.051003 622088.0 132.057007 1828870.0 135.056 298604.0 139.050003 52589.898438 144.056 42448.601562 152.082993 31327.800781 153.067001 140852.0 160.087997 121578.0 167.046005 2980640.0 167.966995 27605.699219 178.059998 29084.400391 179.046005 362677.0 186.069 32023.5 189.113998 194202.0 190.098999 62092.101562 192.076996 32836.898438 195.404999 32407.5 201.076996 38218.101562 203.093994 8416120.0 204.078003 203635.0 209.315002 98442.203125 215.093994 36217.0 219.089005 309835.0 233.104004 565039.0 247.084 5715370.0 263.11499 1325660.0 264.101013 53935.699219 265.092987 57783.199219 281.127014 45699.300781 318.158997 35188.199219 343.106995 40043.398438 343.152008 901025.0 361.162994 5405580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102512 PEPMASS=397.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=protirelin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102512 SCANS=78 58.0294 192084.0 67.0298 223899.0 73.140297 39937.0 81.012497 35151.199219 82.423401 40073.699219 90.854301 34833.5 100.474998 39053.101562 108.056999 617783.0 121.041 38942.199219 124.040001 53970.101562 127.051003 219609.0 132.057007 816525.0 135.057007 62682.800781 136.100006 38568.398438 136.251007 56876.0 158.016006 49993.699219 159.516998 43717.699219 160.089005 39443.699219 167.046005 984379.0 178.289993 33623.300781 179.046005 189266.0 185.442001 39221.0 189.115005 49130.199219 203.093994 3013950.0 204.078003 79103.5 212.824997 44686.5 219.089005 71099.203125 233.104004 183156.0 247.084 2432170.0 247.113007 81719.398438 263.11499 555722.0 343.152008 349061.0 361.162994 10715900.0 397.139008 1183650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102513 PEPMASS=160.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Methyl-L-glutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102513 SCANS=79 50.444302 13392.700195 59.600101 16217.400391 61.133999 12245.400391 70.898003 12984.0 77.375603 13740.099609 78.031502 12662.599609 82.4254 17310.900391 82.723297 11747.900391 85.029297 21557.300781 96.045197 17071.800781 98.061203 26950.5 101.024002 21834.099609 111.666 12519.599609 114.056 60798.898438 116.071999 2944030.0 119.531998 14648.099609 142.050995 3483350.0 160.061996 870928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102514 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-METHYLGLUTARIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102514 SCANS=80 59.3302 127686.0 83.049896 2003770.0 101.060997 27588600.0 104.328003 104954.0 127.039001 947076.0 136.253006 112999.0 144.097 108675.0 145.050995 3863840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102515 PEPMASS=258.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-glucosamine 6-phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102515 SCANS=81 59.0168 3577.120117 61.7687 3410.870117 73.115196 3148.629883 73.977097 4040.399902 78.958801 191129.0 78.963898 6724.290039 80.032898 3422.409912 84.949997 3893.280029 88.628998 3301.179932 92.6259 3457.620117 96.969597 580009.0 99.925797 4636.25 110.547997 3559.48999 117.236 3547.560059 118.684998 4108.200195 121.980003 3727.469971 129.106995 4034.01001 130.720993 3491.98999 133.764999 4004.5 138.981003 27137.900391 152.516006 3842.310059 158.940002 6988.990234 199.001999 111085.0 203.973007 4962.790039 209.903 13398.799805 239.869003 22682.5 240.026993 69605.296875 257.878998 8786.830078 257.945007 5422.419922 258.039001 162081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102516 PEPMASS=310.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102516 SCANS=82 51.4193 47950.699219 59.0135 686492.0 82.430298 62882.300781 84.880402 44243.300781 95.248199 51908.800781 97.684799 46770.101562 134.046997 1215290.0 201.139008 46901.5 209.197006 90679.398438 209.216995 116383.0 250.093994 306782.0 261.975006 48380.101562 308.444 54242.300781 311.848999 57304.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010102517 PEPMASS=286.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102517 SCANS=83 51.6674 2986.23999 59.0135 130128.0 70.3367 2661.399902 76.431396 2578.100098 79.957199 3294.26001 82.901604 2933.560059 89.401901 3191.439941 99.925499 3103.350098 104.331001 4629.759766 115.920998 6209.27002 116.928001 4738.890137 137.731003 2993.899902 141.936005 4757.02002 156.944 5249.129883 158.938995 16603.199219 166.054001 400895.0 171.436005 3383.850098 174.934006 12100.5 199.850998 25669.0 215.845001 16597.0 225.865997 6634.680176 225.979004 28960.199219 241.897003 4856.580078 244.039001 3098.340088 258.339996 3323.370117 285.225006 3259.01001 285.888 47477.398438 286.0 13236.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010102518 PEPMASS=250.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102518 SCANS=84 51.5937 71858.601562 65.944 70563.296875 73.981903 83944.601562 134.048004 20663000.0 153.537003 80421.703125 199.862 69214.796875 249.977997 128502.0 250.095001 10609400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102519 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)ccc1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102519 SCANS=85 53.714199 670001.0 54.266701 510748.0 57.034 706843.0 60.550701 714111.0 68.997902 1249950.0 69.034103 2735400.0 71.013496 3957070.0 75.876404 647208.0 79.018402 929709.0 81.0345 4442680.0 82.216202 661554.0 85.029404 19970200.0 92.398804 626173.0 94.417801 534892.0 95.013802 23269400.0 96.992897 1316670.0 99.009003 1033430.0 104.310997 686530.0 108.022003 70456400.0 109.029999 144006000.0 113.024002 2150840.0 118.684998 606936.0 123.009003 21180100.0 153.020004 100015000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102520 PEPMASS=402.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Uridine 5'-diphosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102520 SCANS=86 78.958801 1147090.0 82.420799 19142.599609 96.969498 109730.0 102.977997 15981.799805 104.463997 16007.400391 109.518997 14861.0 111.019997 690971.0 114.995003 14813.400391 118.992996 13633.099609 151.563004 17346.5 158.925003 1164920.0 174.981003 24300.400391 176.936005 22358.400391 192.990997 31492.099609 272.957001 171870.0 290.968994 69583.203125 305.018005 281061.0 323.029999 19960.099609 384.984009 179786.0 402.994995 2276190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102521 PEPMASS=307.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)ccc1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102521 SCANS=87 54.6665 2194.060059 59.5854 2311.27002 60.551701 2215.120117 71.686401 2355.580078 95.530098 2549.01001 104.309998 2457.780029 104.960999 2355.629883 116.929001 5077.589844 148.128998 2277.48999 209.975006 2411.790039 262.756012 2178.050049 END IONS BEGIN IONS TITLE=CCMSLIB00010102522 PEPMASS=172.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102522 SCANS=88 50.719299 358349.0 58.029301 1728900.0 58.094299 362503.0 58.8349 409668.0 59.9823 370079.0 73.978104 407532.0 77.571602 410970.0 82.425903 617107.0 117.422997 474153.0 127.057999 401086.0 128.108994 5200520.0 130.087006 191366000.0 172.098007 30672600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102523 PEPMASS=345.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102523 SCANS=89 61.654099 5063.890137 172.098999 12844.5 273.907013 6261.049805 292.386993 5611.410156 318.283997 5357.939941 328.803986 5184.549805 END IONS BEGIN IONS TITLE=CCMSLIB00010102524 PEPMASS=136.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-carboxy-1-methylpyridinium CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1 INCHIAUX=WWNNZCOKKKDOPX-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102524 SCANS=90 56.2701 2268.350098 57.2173 2023.390015 60.547901 2452.919922 66.034599 21241.0 66.754601 2473.719971 73.967102 2543.040039 74.383598 2090.0 75.4655 2222.149902 76.019096 2687.469971 77.176598 2143.350098 82.414803 2209.169922 92.050499 39968.800781 99.925499 4338.200195 100.926003 9546.519531 106.193001 2355.610107 135.895004 580854.0 135.970993 3279.830078 136.016006 3109.060059 136.039993 20255.900391 136.233002 2543.280029 END IONS BEGIN IONS TITLE=CCMSLIB00010102525 PEPMASS=172.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-carboxy-1-methylpyridinium CollisionEnergy:102040 [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1 INCHIAUX=WWNNZCOKKKDOPX-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102525 SCANS=91 50.098301 9948.219727 75.374901 9534.490234 82.174599 10843.099609 95.835197 10942.5 104.309998 11163.099609 104.595001 10684.799805 118.681999 17527.900391 122.025002 21788.400391 134.865997 66929.898438 136.862 54594.601562 171.830994 26418.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102526 PEPMASS=296.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102526 SCANS=92 61.751499 20062.699219 73.964401 20768.099609 92.3899 29226.5 101.997002 19129.0 104.299004 22700.400391 107.036003 78553.296875 118.667 23757.199219 134.046997 6740060.0 136.223999 28129.300781 197.302002 23229.099609 210.354996 35400.898438 296.083008 1304650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102527 PEPMASS=356.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102527 SCANS=93 52.215401 25856.5 52.335499 25462.0 59.013302 127353.0 63.848999 28269.199219 64.620598 27882.099609 66.8563 26280.0 72.800003 32823.0 111.155998 28206.599609 134.046997 933076.0 162.770996 29680.800781 236.016006 30239.400391 275.484009 29678.5 296.082001 64184.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010102528 PEPMASS=243.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102528 SCANS=94 54.956902 5804.620117 63.668598 6084.109863 64.673599 5916.819824 67.016899 6993.680176 78.9589 2147080.0 96.969704 43709.5 97.367599 6889.540039 113.004997 6319.359863 136.255005 7698.029785 159.992004 6795.160156 179.352997 7082.859863 181.391998 6540.859863 190.679993 6624.509766 198.322998 6300.25 225.054001 11637.299805 243.063995 623907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102529 PEPMASS=196.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=levodopa CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102529 SCANS=95 54.976799 1795.589966 72.008904 47038.0 74.0243 11254.799805 92.415298 2245.48999 95.896797 2150.48999 103.0 2237.850098 103.695 2239.51001 104.329002 2786.02002 107.050003 8612.889648 109.029999 30405.0 121.028999 3567.25 122.037003 20624.900391 123.044998 14765.599609 124.015999 4626.200195 134.061005 10854.0 135.044998 203831.0 137.024002 16060.599609 150.056 4695.470215 152.072006 4598.450195 154.026993 12142.799805 158.029999 2262.949951 179.035004 89643.203125 196.061005 128679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102530 PEPMASS=110.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc[nH]1 INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102530 SCANS=96 50.163799 77882.203125 66.034599 29078500.0 73.9935 84384.296875 82.238998 71711.101562 92.423302 118659.0 110.025002 2112590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102531 PEPMASS=215.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Mannose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 INCHIAUX=WQZGKKKJIJFFOK-QTVWNMPRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102531 SCANS=97 54.102501 5084.259766 56.040001 4942.109863 73.985298 6568.049805 87.095901 5734.859863 92.418297 6089.560059 118.706001 6716.77002 167.628006 4861.839844 175.528 5463.029785 199.117004 6463.669922 214.914993 12711.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102532 PEPMASS=89.0244 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Mannose CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 INCHIAUX=WQZGKKKJIJFFOK-QTVWNMPRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102532 SCANS=98 52.0798 1750.030029 52.548599 1650.52002 59.013302 9459.94043 63.116901 2140.919922 66.771599 2136.919922 66.845497 1857.359985 71.013496 14137.299805 73.986801 2004.900024 75.400299 2026.869995 87.0084 2461.560059 89.0242 109982.0 90.295998 1855.939941 END IONS BEGIN IONS TITLE=CCMSLIB00010102533 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Mannose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 INCHIAUX=WQZGKKKJIJFFOK-QTVWNMPRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102533 SCANS=99 58.005699 2535.389893 59.013401 33267.0 66.770401 2231.439941 70.075203 1932.689941 71.013702 17167.5 71.145401 2309.969971 72.992897 3501.090088 78.959099 2681.379883 85.744499 2476.389893 89.0243 26245.5 92.412201 2520.669922 96.969498 11256.200195 101.024002 14142.700195 104.327003 2310.790039 113.025002 3021.649902 118.702003 2461.320068 118.981003 3073.689941 119.035004 11999.900391 122.893997 2628.199951 135.082993 2913.22998 136.266006 2293.459961 158.938995 7708.569824 165.417999 2006.209961 178.815002 55090.199219 178.843994 8170.399902 178.901993 28984.0 179.056 3200.97998 179.072006 24496.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010102534 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102534 SCANS=100 56.752701 23681.099609 81.034302 494106.0 82.434402 30014.800781 83.050003 3461980.0 101.060997 3505970.0 104.334 29902.900391 118.709999 31695.900391 127.040001 220022.0 135.966995 26009.5 145.037994 48408.5 145.050995 902225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102535 PEPMASS=135.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PHENYLACETIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1ccccc1 INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102535 SCANS=101 51.216301 9511.740234 55.7962 8482.650391 56.1409 8273.080078 65.097198 8529.099609 90.034103 10219.599609 93.034401 13805.599609 101.219002 8564.120117 106.042 60155.898438 107.050003 401839.0 108.022003 58958.300781 111.170998 9389.540039 117.033997 87299.5 121.028999 46116.199219 123.044998 50845.398438 133.029007 58495.199219 134.037003 1201950.0 134.865005 136097.0 134.895004 82950.296875 135.044998 1340530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102536 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102536 SCANS=102 65.155502 327537.0 67.905998 308864.0 73.977203 298635.0 75.876198 353468.0 82.424103 387002.0 91.018898 5904480.0 92.404999 457903.0 107.038002 7269270.0 108.045998 240771008.0 152.035004 39774400.0 152.046005 362188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102537 PEPMASS=146.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-glutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102537 SCANS=103 50.109798 98835.296875 51.9687 97978.101562 53.568001 116913.0 63.474201 102553.0 64.917702 113577.0 85.0289 143925.0 101.024002 145196.0 101.830002 126632.0 102.056 24414300.0 104.299004 157969.0 126.593002 108759.0 128.035004 10823400.0 136.223999 130070.0 146.046005 4244130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102538 PEPMASS=426.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="adenosine 3',5'-bisphosphate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 INCHIAUX=WHTCPDAXWFLDIH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102538 SCANS=104 58.6731 3513.459961 78.958801 204698.0 92.410301 4097.470215 96.969498 14784.599609 104.324997 4511.569824 104.332001 4229.410156 127.612999 3766.830078 131.302002 3711.52002 134.046997 327149.0 140.794006 3715.73999 158.925003 148612.0 211.001007 5987.899902 272.957001 8594.610352 290.967987 4125.319824 328.045013 163303.0 387.769012 3766.330078 408.010986 25269.699219 425.816986 7433.379883 426.022003 451094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102539 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-3-Hydroxybutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](O)CC(=O)O INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102539 SCANS=105 59.013401 3654120.0 72.620201 33703.5 82.431297 35275.898438 103.040001 346159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102540 PEPMASS=588.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ADP-glucose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 INCHIAUX=WFPZSXYXPSUOPY-ROYWQJLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102540 SCANS=106 52.672401 4982.859863 73.181801 4342.669922 78.958702 555197.0 87.359802 4942.450195 96.969398 152544.0 104.324997 5419.529785 115.584 4501.379883 116.194 5541.580078 116.813004 5155.600098 120.970001 10911.5 134.046997 39892.101562 136.253006 6672.640137 138.979996 7883.72998 150.979996 11020.0 158.925003 57791.101562 176.936005 6005.209961 189.834 4961.160156 194.240997 5685.240234 211.001007 9514.299805 241.011993 277641.0 272.959015 32504.099609 320.97699 33172.0 328.045013 4921.220215 346.056 617054.0 408.013 44402.5 426.024994 8863.299805 435.158997 4791.120117 588.075989 579059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102541 PEPMASS=146.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=O-acetyl-L-serine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC[C@H](N)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102541 SCANS=107 55.038898 2047.699951 59.0135 246956.0 60.1115 2833.110107 70.029503 5844.569824 73.976303 3819.389893 74.024696 36062.199219 82.4235 2836.860107 84.045197 16117.799805 92.404701 3570.149902 98.024597 8853.129883 104.036003 3074.5 108.727997 2375.949951 116.035004 15013.400391 146.026001 4081.51001 END IONS BEGIN IONS TITLE=CCMSLIB00010102542 PEPMASS=115.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=maleic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C\C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102542 SCANS=108 64.800598 183036.0 66.767502 233554.0 71.013496 33205900.0 73.835197 181625.0 92.410896 237034.0 96.041801 193901.0 104.327003 234604.0 115.003998 2163110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102543 PEPMASS=115.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fumaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C/C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102543 SCANS=109 66.371498 33052.800781 66.772797 36621.699219 71.013496 788603.0 73.988297 33476.601562 101.273003 28792.699219 104.335999 36565.199219 113.008003 32914.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010102544 PEPMASS=152.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dopamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102544 SCANS=110 97.078796 11143.400391 122.037003 1008450.0 123.044998 188100.0 124.015999 266756.0 136.016006 70014.5 137.011993 14401.299805 137.024002 508498.0 152.072006 5891050.0 153.018997 43701.398438 154.026993 527610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102545 PEPMASS=108.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hypotaurine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)O INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102545 SCANS=111 51.179199 17233.0 55.066101 21833.5 63.962101 6881580.0 64.969803 566111.0 73.972702 24304.400391 82.4189 25889.199219 88.240799 17670.0 92.405502 18201.400391 101.318001 17822.599609 108.012001 222010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102546 PEPMASS=174.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Guanidinosuccinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102546 SCANS=112 51.1175 35720.300781 51.4286 29321.800781 58.040699 146740.0 59.0135 43365.398438 65.321404 39382.601562 70.029701 69736.601562 71.013496 557370.0 73.973297 35671.699219 88.040298 7992130.0 92.824402 36994.199219 96.008499 49947.398438 99.210701 38224.800781 99.9086 42059.699219 104.317001 49152.199219 112.051003 62237.101562 113.036003 168115.0 114.019997 1610000.0 115.003998 1011240.0 118.683998 40360.300781 130.061996 180351.0 132.029999 8223650.0 135.869003 40530.398438 138.031006 63689.101562 143.921005 41313.199219 155.947006 55033.300781 156.042007 718167.0 174.052002 1281520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102547 PEPMASS=172.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102547 SCANS=113 51.111301 313013.0 58.655602 296352.0 58.82 323097.0 76.035698 406074.0 83.038597 328040.0 91.298698 347482.0 92.405098 497445.0 104.314003 459714.0 119.719002 327291.0 128.050995 250206000.0 136.248001 369642.0 144.044998 4238700.0 146.061005 3490330.0 172.039993 27818400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102548 PEPMASS=187.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102548 SCANS=114 58.029301 2096720.0 60.099701 190172.0 66.777702 175488.0 79.084198 164250.0 92.407402 170327.0 97.077103 328819.0 126.092003 744231.0 143.119003 7656740.0 145.098007 66564600.0 187.108994 15789900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102549 PEPMASS=375.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102549 SCANS=115 50.367298 2625.689941 58.6866 2251.280029 67.461998 2226.810059 73.976997 2690.01001 82.342796 2306.360107 82.422699 2502.379883 104.317001 3077.719971 145.098007 10630.700195 187.108994 23084.099609 209.858002 9364.980469 END IONS BEGIN IONS TITLE=CCMSLIB00010102550 PEPMASS=223.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-dl-kynurenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102550 SCANS=116 57.622299 22328.599609 58.097801 20178.400391 72.008698 251646.0 73.969704 39538.699219 92.396599 24855.0 104.309998 24094.900391 108.045998 183473.0 120.045998 112063.0 134.061005 318002.0 144.046005 318626.0 147.033005 586835.0 160.039993 203520.0 162.056 2244150.0 188.035004 556555.0 205.061996 47592.699219 206.046005 1196550.0 211.266998 46087.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010102551 PEPMASS=175.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="D-Glucurono-3,6-lactone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102551 SCANS=117 56.817902 31878.599609 57.034199 160530.0 59.013599 140861.0 61.435902 30846.300781 71.013603 43722.898438 72.992897 249576.0 75.008698 50336.5 77.604698 29501.5 85.029404 2532670.0 95.013802 560771.0 103.003998 50725.300781 105.442001 32859.0 113.025002 2237080.0 115.920998 370931.0 156.945007 47143.0 174.934006 584198.0 175.097 262088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102552 PEPMASS=144.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102552 SCANS=118 58.0294 7119910.0 84.045303 1016440.0 98.061203 710188.0 100.077003 15682900.0 102.056 22019900.0 115.275002 181521.0 125.719002 168870.0 126.056 3173690.0 144.067001 6113190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102553 PEPMASS=211.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="D-Glucurono-3,6-lactone CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102553 SCANS=119 53.885601 2450.800049 58.9715 2519.409912 62.919201 2124.909912 73.971397 3011.179932 85.029198 37950.800781 92.400803 2126.540039 93.614304 2348.870117 95.013603 5316.589844 98.244003 2201.340088 103.003998 2956.530029 113.024002 127295.0 115.178001 2429.199951 138.990005 2499.129883 148.350006 2318.22998 156.705002 2295.110107 172.283997 2475.800049 173.328003 2515.090088 175.024994 12882.900391 211.001007 3747.280029 END IONS BEGIN IONS TITLE=CCMSLIB00010102554 PEPMASS=150.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102554 SCANS=120 50.4548 9195.269531 59.976898 7894.509766 60.5793 8892.780273 63.181499 7786.569824 66.0093 64439.398438 66.788101 9132.259766 78.009399 13148.700195 82.040802 48802.601562 107.036003 326011.0 108.012001 16076.799805 108.019997 414266.0 122.060997 20232.199219 126.030998 465851.0 133.016006 3888630.0 150.042007 2050780.0 151.026001 70780.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010102555 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Stachyose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 INCHIAUX=UQZIYBXSHAGNOE-XNSRJBNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102555 SCANS=121 50.424599 2922.189941 54.552399 2628.929932 59.013302 21873.099609 71.013603 34126.601562 73.028999 3265.649902 73.969002 3176.659912 87.008598 16241.400391 89.0242 80174.0 93.142403 2782.129883 101.024002 47344.699219 107.539001 3095.870117 113.025002 24229.800781 118.681 4515.799805 119.035004 16212.700195 125.024002 4975.370117 142.647003 2938.100098 143.035004 18858.699219 161.046005 16003.5 179.056 75994.203125 190.559998 3134.48999 203.054993 4658.209961 221.065994 15773.400391 281.085999 3356.139893 323.100006 4007.649902 341.109009 38728.101562 383.118988 101653.0 443.141998 15996.700195 485.153992 24309.699219 489.257996 3566.820068 665.213989 167355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102556 PEPMASS=701.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Stachyose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 INCHIAUX=UQZIYBXSHAGNOE-XNSRJBNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102556 SCANS=122 55.4342 2716.719971 71.013199 4674.5 87.008904 3537.629883 89.024101 19519.699219 92.400398 3501.209961 92.758202 3161.98999 101.024002 15266.400391 113.025002 3542.75 161.044998 3519.459961 179.056 16533.300781 185.442993 3833.209961 341.109009 17387.0 383.118988 30849.5 539.132019 3463.73999 642.900024 3543.070068 665.215027 35834.300781 701.190979 57493.101562 END IONS BEGIN IONS TITLE=CCMSLIB00010102557 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=meso-Erythritol CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ INCHIAUX=UNXHWFMMPAWVPI-ZXZARUISSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102557 SCANS=123 51.093201 14716.5 54.249699 13186.099609 55.9617 14199.599609 59.013599 99941.898438 66.772003 18152.400391 82.434303 16403.5 92.977303 64148.199219 99.987396 14884.299805 101.927002 11963.799805 104.330002 16569.400391 112.103996 13180.200195 112.931 14072.400391 116.929001 110261.0 118.703003 16552.099609 124.372002 12901.599609 136.966995 27989.800781 154.216995 15217.200195 161.320007 15627.700195 181.037003 22042.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010102558 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=meso-Erythritol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ INCHIAUX=UNXHWFMMPAWVPI-ZXZARUISSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102558 SCANS=124 55.018501 17000.5 58.005501 23317.699219 59.013401 325545.0 59.016399 16167.299805 66.771896 16916.699219 68.221397 14730.200195 71.013603 1424620.0 72.221497 14984.299805 72.992897 20918.099609 73.227402 16093.0 75.654503 14695.599609 79.957199 1182230.0 83.013702 27220.800781 87.008797 99192.296875 89.024399 362175.0 92.419601 19060.199219 101.025002 162134.0 104.329002 17633.699219 108.322998 16920.199219 120.997002 263377.0 121.028999 19089.699219 121.051003 35374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102559 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ETHYLMALONIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C(=O)O INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102559 SCANS=125 51.1292 84749.0 87.044998 2580780.0 104.914001 106876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102560 PEPMASS=118.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-homoserine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102560 SCANS=126 52.4282 52486.398438 52.648201 53672.699219 53.000198 47740.0 55.018398 222792.0 57.359402 61959.398438 66.787399 60940.800781 71.013603 83929.796875 72.008797 116654.0 72.045303 1330830.0 83.930496 54489.300781 84.983902 53850.601562 88.040604 196990.0 90.335197 62236.5 98.017601 108843.0 98.024803 2436070.0 99.008904 1707130.0 100.041 374534.0 101.319 61115.5 104.357002 83429.898438 116.035004 427864.0 118.042 123582.0 118.051003 3193690.0 118.733002 71902.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010102561 PEPMASS=278.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102561 SCANS=127 51.558102 7146.209961 55.269199 8178.200195 56.182701 6966.660156 79.661301 7517.040039 92.401299 10269.5 104.310997 10099.900391 150.921997 8166.129883 208.272003 19260.099609 208.294998 18013.099609 242.076996 19425.5 279.725006 8633.769531 END IONS BEGIN IONS TITLE=CCMSLIB00010102562 PEPMASS=302.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102562 SCANS=128 54.9977 6167.779785 63.761501 6183.47998 74.676903 7191.419922 78.9188 13864.700195 82.415497 6144.049805 82.424599 7224.779785 109.041 42044.5 110.036003 51219.5 136.253006 6916.580078 158.018997 7283.47998 191.001999 11016.400391 206.018997 6069.589844 242.078003 40665.898438 249.746002 6820.189941 266.593994 8004.790039 271.145996 6942.919922 301.890015 54242.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010102563 PEPMASS=242.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102563 SCANS=129 57.551498 225847.0 59.8424 212459.0 65.492302 212804.0 67.0298 1655980.0 73.972099 299320.0 81.0457 3075070.0 82.4216 281256.0 89.016502 215669.0 91.0299 1327060.0 95.024399 250077.0 104.316002 325143.0 109.041 29459600.0 110.036003 2195560.0 112.439003 214093.0 118.683998 224228.0 152.046005 3931980.0 158.013 263772.0 242.078995 6339210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102564 PEPMASS=535.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102564 SCANS=130 82.419899 47179.101562 86.962402 45668.398438 92.400597 63423.699219 94.454102 46915.0 135.031006 734912.0 154.783997 50164.101562 158.013 44752.898438 209.809006 185669.0 220.688004 60496.300781 267.072998 2716550.0 269.319 44427.898438 417.204987 45458.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010102565 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102565 SCANS=131 52.365799 461694.0 60.553001 374516.0 82.420898 590886.0 92.403397 410699.0 104.315002 473541.0 118.688004 429501.0 135.031006 57485200.0 167.677002 369655.0 172.354004 412069.0 208.190994 1998510.0 208.307007 390977.0 267.074005 91501600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102566 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102566 SCANS=132 66.758698 2773.379883 69.682899 2150.300049 82.419502 2881.080078 118.68 2335.530029 135.031006 15931.0 158.009003 2646.570068 185.442993 2559.840088 209.753998 4813.419922 267.074005 44186.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010102567 PEPMASS=194.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Glucosaminic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 INCHIAUX=UFYKDFXCZBTLOO-TXICZTDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102567 SCANS=133 54.041599 59917.398438 58.0056 124437.0 59.013401 1867670.0 68.013901 977501.0 70.029503 326838.0 71.013496 321788.0 72.008698 341957.0 72.992798 99771.398438 74.024399 16264000.0 84.045303 88847.5 86.024597 3648080.0 89.0242 837594.0 92.414902 68761.601562 96.045197 99184.296875 98.024696 934970.0 101.024002 658281.0 128.035004 1481510.0 136.259003 85824.796875 158.031998 122458.0 158.046005 1166330.0 176.056 253940.0 194.067001 5544390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102568 PEPMASS=102.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Formylglycine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=CO INCHI=InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) INCHIAUX=UGJBHEZMOKVTIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102568 SCANS=134 56.342602 37237.601562 58.029301 342763.0 62.748001 39157.898438 71.703598 44457.101562 72.008698 171295.0 74.024399 737823.0 75.468399 37918.300781 87.671997 40599.199219 98.572899 37363.199219 102.019997 1484340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102569 PEPMASS=157.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Dihydroorotic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CC(O)=NC(O)=N1 INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102569 SCANS=135 50.949799 67141.203125 70.029503 4326720.0 71.013496 115009.0 71.024803 711730.0 73.991096 64902.199219 74.664597 72324.898438 82.407997 104695.0 85.291801 69536.203125 86.024696 124324.0 96.009102 178147.0 111.472 75270.203125 113.036003 14577400.0 114.019997 2717460.0 114.028 142304.0 120.856003 78817.898438 132.335999 71625.296875 140.488998 80383.601562 157.026001 1321420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102570 PEPMASS=315.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Dihydroorotic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CC(O)=NC(O)=N1 INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102570 SCANS=136 60.017399 8217.790039 67.842201 9632.120117 82.973396 8979.099609 113.036003 40703.800781 157.024994 158865.0 185.414001 8383.75 214.080002 10802.5 225.011993 8549.150391 227.074005 9579.570312 236.550003 8464.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102571 PEPMASS=346.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenosine 5'-monophosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102571 SCANS=137 52.737202 7149.450195 53.709301 7483.799805 61.209202 7387.109863 66.7658 7467.839844 77.767502 8331.589844 78.958801 77969.898438 92.407501 7890.700195 95.075996 7327.080078 95.099503 7569.140137 96.969398 36094.101562 104.320999 8608.209961 143.643997 8611.519531 166.054001 523898.0 187.147003 8253.629883 211.001007 8614.370117 220.707001 9042.160156 286.078003 162288.0 346.056 78112.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010102572 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=epinephrine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC[C@H](O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 INCHIAUX=UCTWMZQNUQWSLP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102572 SCANS=138 59.890701 6509.089844 63.5173 6109.620117 79.948402 5832.080078 82.420998 7172.810059 92.404602 7599.189941 104.309998 9476.75 109.028999 15538.0 121.029999 9911.230469 122.027 10676.700195 122.037003 291937.0 123.044998 33171.898438 124.015999 69049.296875 135.044998 33092.898438 136.016006 10414.400391 137.024002 130307.0 149.048004 288645.0 153.020004 8239.160156 154.026993 142954.0 162.056 36993.0 163.063995 7646.580078 164.072006 3568480.0 182.082001 300716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102573 PEPMASS=88.0404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=beta-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC(=O)O INCHI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102573 SCANS=139 59.013302 69527.601562 59.094601 3588.840088 60.008598 5827.859863 65.479698 3481.639893 66.273102 3759.139893 71.013496 6109.600098 88.040199 196776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102574 PEPMASS=567.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102574 SCANS=140 50.659901 11049.200195 54.206902 16292.0 56.077499 12789.900391 66.491302 12079.0 66.769302 12952.299805 68.629898 11222.0 70.935303 11618.0 92.415703 17605.199219 104.323997 12682.700195 123.121002 12668.0 151.026001 374182.0 172.451996 13192.200195 209.363007 55071.601562 241.820007 14385.799805 283.069 610758.0 329.695007 13414.799805 END IONS BEGIN IONS TITLE=CCMSLIB00010102575 PEPMASS=283.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102575 SCANS=141 75.678299 57032.101562 80.337196 46493.101562 82.426598 88067.296875 84.295403 56501.898438 85.948196 49871.800781 92.413101 52403.300781 106.889999 59222.0 108.019997 108641.0 139.598007 64098.300781 151.026001 20526600.0 158.024994 72991.101562 196.449005 59539.101562 210.766998 126160.0 232.462006 54929.0 283.067993 8529200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102576 PEPMASS=173.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Octanedioic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCC(=O)O INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102576 SCANS=142 57.0341 1258170.0 57.139801 191177.0 60.559799 180720.0 73.981598 283088.0 75.292397 219580.0 79.131798 176580.0 82.428101 227041.0 83.050003 4588100.0 95.0504 211179.0 104.324997 211570.0 109.066002 841615.0 111.082001 76012496.0 129.091995 4498260.0 136.860992 212739.0 155.072006 244389.0 173.082001 42297000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102577 PEPMASS=144.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Guanidinobutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(=O)O INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102577 SCANS=143 61.886501 17692.400391 82.426201 31257.099609 83.061203 241827.0 84.045197 76329.296875 88.505798 15352.099609 92.406502 16602.5 94.1101 17836.699219 102.056 4062840.0 106.059998 15269.700195 113.162003 16372.099609 119.968002 15456.299805 127.052002 21235.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010102578 PEPMASS=213.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Gulonolactone CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102578 SCANS=144 57.0341 2355.75 65.369797 2487.879883 69.522697 2043.910034 71.013397 2297.080078 82.4384 3573.070068 88.645203 2266.719971 89.0242 5370.040039 99.009102 3100.649902 104.331001 2287.23999 118.709999 2232.209961 128.016006 2577.189941 129.018997 14499.900391 145.987 2456.620117 159.029999 2603.030029 177.039993 123109.0 212.865005 3835.080078 213.018997 3561.5 213.147995 2717.27002 END IONS BEGIN IONS TITLE=CCMSLIB00010102579 PEPMASS=177.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Gulonolactone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102579 SCANS=145 57.0341 1454940.0 58.0056 375215.0 59.013401 5267370.0 66.772102 88234.296875 68.519897 84582.5 68.997902 173541.0 69.034401 107952.0 71.013603 4131570.0 72.992798 893351.0 74.988297 86551.703125 75.008598 2124860.0 83.013802 609474.0 85.029404 1646290.0 87.008698 830647.0 89.024399 6835760.0 97.0298 120554.0 99.008698 840280.0 101.025002 296394.0 104.329002 102688.0 111.009003 1635560.0 113.025002 457056.0 117.018997 406496.0 129.018997 3423740.0 129.029999 159918.0 131.035004 174562.0 139.645004 88600.5 141.018997 1108550.0 158.044006 97651.703125 159.029999 656861.0 177.039993 3129480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102580 PEPMASS=140.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminoethyl dihydrogen phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCOP(=O)(O)O INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102580 SCANS=146 50.060799 2826.47998 58.624802 2693.25 59.812 2922.97998 62.214802 3007.860107 70.984398 3364.449951 77.685303 3509.219971 78.9589 973845.0 86.608704 3319.389893 105.629997 2959.780029 118.664001 5354.180176 139.903 5077.049805 140.011993 35683.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102581 PEPMASS=179.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Methionine sulfoximine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102581 SCANS=147 54.160599 22430.400391 60.974998 95580.203125 61.9701 1858440.0 70.920197 23317.300781 76.938698 21633.699219 78.001701 10549900.0 78.047501 23661.599609 100.040001 41374.601562 101.563004 23021.300781 152.643997 22815.699219 172.932007 21112.0 179.050003 310854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102582 PEPMASS=140.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminoethyl dihydrogen phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCOP(=O)(O)O INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102582 SCANS=148 63.9221 3587.73999 66.171204 2424.570068 66.7052 2930.120117 78.958801 1358470.0 80.208298 2682.919922 80.933098 3151.409912 92.408501 3596.580078 104.319 3407.22998 117.718002 3275.389893 137.294998 3284.52002 140.011993 46013.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010102583 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Xylose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1OC[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 INCHIAUX=SRBFZHDQGSBBOR-IOVATXLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102583 SCANS=149 76.969902 7428.180176 94.980499 3371.120117 104.334999 2501.820068 144.733002 2048.959961 148.973007 3023.899902 149.059998 2670.610107 END IONS BEGIN IONS TITLE=CCMSLIB00010102584 PEPMASS=185.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Xylose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1OC[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 INCHIAUX=SRBFZHDQGSBBOR-IOVATXLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102584 SCANS=150 56.887798 2124.22998 59.013302 10637.400391 66.644402 2494.409912 73.966797 2219.219971 79.957001 15262.799805 80.151802 2365.790039 94.803101 2035.050049 94.980904 3792.550049 96.960098 301182.0 99.925697 2877.73999 103.040001 10377.599609 104.333 2610.929932 115.920998 4495.350098 117.929001 2762.159912 118.709999 2430.709961 122.975998 43390.800781 136.266998 2689.0 141.091995 5396.629883 152.604004 2165.98999 158.042007 2311.300049 167.014999 2449.51001 184.876999 3208.310059 185.013 658550.0 185.028 40604.800781 185.117004 5465.890137 END IONS BEGIN IONS TITLE=CCMSLIB00010102585 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Arabinopyranose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1OC[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 INCHIAUX=SRBFZHDQGSBBOR-HWQSCIPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102585 SCANS=151 52.935902 1865.040039 57.321602 2250.610107 61.039001 1814.0 67.522598 1878.790039 72.046303 1802.699951 73.987297 2286.610107 80.438004 1947.339966 92.420799 2691.300049 122.880997 1786.52002 END IONS BEGIN IONS TITLE=CCMSLIB00010102586 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Lyxopyranose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1OC[C@@H](O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 INCHIAUX=SRBFZHDQGSBBOR-AGQMPKSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102586 SCANS=152 52.429401 2126.080078 59.013401 2516.840088 71.050903 2019.420044 71.123497 2194.370117 76.970001 4040.97998 79.655998 2394.360107 94.980499 4323.160156 96.595802 2617.580078 148.973007 2589.610107 END IONS BEGIN IONS TITLE=CCMSLIB00010102587 PEPMASS=308.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetylneuraminic Acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIAUX=SQVRNKJHWKZAKO-LUWBGTNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102587 SCANS=153 59.7206 96558.398438 62.750198 87871.5 87.008698 18817500.0 98.061302 1555580.0 100.041 141824.0 101.024002 161108.0 119.035004 1158340.0 170.046005 3390010.0 170.061996 161502.0 308.097992 847411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102588 PEPMASS=116.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-norvaline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102588 SCANS=154 51.1828 43137.398438 92.413696 49017.0 116.071999 7857150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102589 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-dehydroshikimate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1 INCHI=InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 INCHIAUX=SLWWJZMPHJJOPH-PHDIDXHHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102589 SCANS=155 51.7971 2249.110107 59.474201 2347.050049 68.820602 1978.329956 72.477501 2501.47998 74.8172 2058.939941 92.411797 2478.669922 104.141998 2168.600098 104.321999 3646.98999 118.694 2228.639893 123.057999 2204.27002 158.029007 2125.580078 178.320999 2113.129883 217.623993 2927.409912 236.220001 2836.050049 241.307007 2235.860107 END IONS BEGIN IONS TITLE=CCMSLIB00010102590 PEPMASS=171.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-dehydroshikimate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1 INCHI=InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 INCHIAUX=SLWWJZMPHJJOPH-PHDIDXHHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102590 SCANS=156 59.0135 140976.0 65.039299 1634790.0 67.018501 509304.0 69.034302 1157190.0 71.013397 1044970.0 71.049896 133427.0 80.341599 87218.898438 81.034401 3194410.0 81.304802 87343.203125 83.049896 99961.898438 85.029404 161442.0 92.412903 99485.898438 95.013802 315554.0 97.029503 142472.0 99.045097 807754.0 100.891998 82711.796875 108.022003 791737.0 109.029999 19185800.0 111.009003 569433.0 113.025002 91907.898438 125.024002 135164.0 127.040001 24720000.0 131.123001 89146.898438 143.035004 1574110.0 171.029999 4121590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102591 PEPMASS=187.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-Hydroxy-2-naphthoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2c1O INCHI=InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) INCHIAUX=SJJCQDRGABAVBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102591 SCANS=157 57.702202 588560.0 60.948101 604932.0 66.931099 637687.0 80.994499 668015.0 81.2677 628908.0 81.501602 632592.0 83.339104 588107.0 92.416801 864130.0 93.6772 658199.0 118.703003 802294.0 120.796997 667915.0 136.264008 614218.0 143.050003 305340000.0 171.673996 747018.0 187.039993 170946000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102592 PEPMASS=690.508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DIPALMITOYL CEPHALIN CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42) INCHIAUX=SLKDGVPOSSLUAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102592 SCANS=158 55.9674 3132.600098 66.890701 2874.959961 73.983597 3980.97998 76.757202 3185.189941 78.958504 13790.400391 82.432098 4188.459961 100.849998 3593.540039 104.328003 4757.319824 118.702003 6249.950195 136.264008 4639.779785 140.011993 19199.900391 196.039001 14311.099609 210.985001 6776.77002 231.735992 3157.719971 255.233002 782878.0 434.270996 4863.290039 452.278992 26686.699219 546.52002 3825.320068 690.507996 343743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102593 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Rhamnose CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-JFNONXLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102593 SCANS=159 51.679699 1869.329956 82.433296 2115.860107 119.012001 4208.799805 119.399002 1896.02002 136.264008 2219.939941 139.018005 2755.72998 158.033997 2908.800049 159.024002 12411.799805 163.001999 3282.26001 184.460007 1945.680054 203.014008 9169.889648 204.962006 2500.219971 223.028 22859.5 223.132996 3016.070068 END IONS BEGIN IONS TITLE=CCMSLIB00010102594 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Rhamnose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-JFNONXLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102594 SCANS=160 51.437801 9320.879883 58.005699 23647.800781 59.0135 222957.0 66.764801 12526.900391 71.013802 58731.699219 72.993202 19658.300781 76.969902 17394.599609 82.425201 11256.099609 85.029602 41545.300781 89.0243 14775.700195 92.410797 9676.959961 104.32 10688.200195 118.688004 10127.099609 118.926003 41322.601562 139.636993 8305.480469 140.789001 10384.099609 142.925995 11618.299805 144.996994 41448.601562 158.029007 13878.5 162.932007 15035.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102595 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Fucose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-DHVFOXMCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102595 SCANS=161 58.0056 4581.77002 59.013401 19327.599609 60.374901 1951.099976 69.897202 2023.619995 71.013603 25598.400391 72.992699 4281.600098 79.957001 4510.990234 82.435799 2902.669922 85.028999 1942.280029 87.008904 3075.639893 89.023903 8455.509766 92.422302 2059.919922 94.980598 2100.560059 104.333 2649.389893 106.188004 2244.040039 116.919998 10888.200195 116.929001 2185.209961 118.711998 2230.590088 118.924004 13238.900391 118.991997 3046.25 119.050003 2211.050049 121.769997 2017.040039 136.270996 2414.189941 142.923996 3284.870117 162.839996 8584.830078 162.891998 12582.799805 162.916 3975.350098 162.931 8601.94043 163.003006 3757.52002 END IONS BEGIN IONS TITLE=CCMSLIB00010102596 PEPMASS=487.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEBI:49086 CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102596 SCANS=162 54.928001 2158.780029 64.149101 2473.689941 73.983398 2417.870117 78.958801 68691.398438 90.6315 2554.790039 92.413803 3102.050049 96.969597 24945.099609 110.036003 34739.5 110.985001 20838.599609 122.985001 12279.900391 150.979996 3547.360107 158.925003 4071.399902 172.940994 3073.870117 200.160995 2522.209961 304.033997 39393.199219 336.061005 35664.300781 428.026001 108461.0 487.097992 27788.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010102597 PEPMASS=306.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glutathione CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102597 SCANS=163 58.0294 38934.5 61.3466 17599.199219 64.956497 19658.099609 69.379501 19310.5 73.980797 30029.900391 74.0243 242859.0 86.024498 137466.0 90.001602 25096.699219 99.056503 196161.0 101.071999 25060.5 120.205002 23160.300781 127.051003 26000.5 128.035004 871584.0 135.056 30158.5 141.067001 50893.601562 142.945007 21208.400391 143.046005 1365160.0 145.061996 40295.601562 146.046005 119305.0 148.197006 20330.199219 153.067001 106156.0 160.007996 469847.0 166.098999 41830.0 167.046005 100033.0 167.082993 33991.199219 171.078003 22608.0 177.035004 158096.0 179.046005 333558.0 184.529999 25280.5 185.057007 37724.0 197.057007 74486.5 210.089005 374153.0 210.274002 19794.199219 210.843994 23802.5 210.863998 27305.099609 228.098999 27578.699219 242.078995 43200.101562 248.171997 20680.900391 254.078995 567101.0 272.088989 740168.0 288.06601 147555.0 303.027008 24008.0 306.076996 1123700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102598 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102598 SCANS=164 52.552399 40055.300781 67.495201 36661.300781 84.081703 71349.796875 100.306999 51603.800781 104.315002 54967.101562 118.691002 57366.199219 130.087006 10176600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102599 PEPMASS=338.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="D-fructose-1,6-diphosphate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1 INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102599 SCANS=165 55.935001 1867.449951 78.9589 28293.800781 96.959602 4604.600098 96.969704 164617.0 107.678001 2414.860107 109.489998 2260.129883 113.994003 2225.649902 130.561996 2260.659912 136.013 2172.75 136.210007 3313.5 138.981003 4644.680176 143.035004 2217.550049 150.981003 4692.839844 158.925003 4408.540039 168.992004 4846.549805 176.936005 11527.200195 178.619003 2439.139893 217.483994 2233.709961 223.001007 2573.459961 241.011993 26653.099609 256.907013 3999.870117 278.924988 3572.909912 320.859985 5150.069824 338.869995 16154.5 338.98999 58639.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010102600 PEPMASS=195.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-selenomethionine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[Se]CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=RJFAYQIBOAGBLC-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102600 SCANS=166 52.154701 6169.359863 75.705498 6968.830078 79.916901 31785.900391 92.407997 7626.959961 94.940598 2422610.0 104.32 10155.799805 158.014008 7443.069824 164.466003 7548.379883 195.988998 7751.040039 END IONS BEGIN IONS TITLE=CCMSLIB00010102601 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=gluconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 INCHIAUX=RGHNJXZEOKUKBD-SQOUGZDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102601 SCANS=167 50.6721 58461.398438 51.311199 53920.800781 57.0341 125909.0 59.013401 561487.0 71.013496 421334.0 72.992599 355149.0 75.008499 6163870.0 83.013901 74481.796875 85.029404 485304.0 86.124603 66547.601562 87.008598 1150530.0 87.045197 58679.601562 89.0242 555553.0 99.008904 1208510.0 99.260696 56798.199219 101.025002 93769.0 104.308998 61928.199219 129.018997 4865800.0 136.240005 58576.199219 144.134995 72469.101562 159.029999 351858.0 177.041 560819.0 185.440002 66348.0 195.050995 7996730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102602 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=gluconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 INCHIAUX=RGHNJXZEOKUKBD-SQOUGZDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102602 SCANS=168 57.0341 475850.0 59.013401 1067020.0 60.561798 104170.0 68.998001 150913.0 71.013496 830838.0 71.474403 129338.0 72.992699 492504.0 73.981598 125391.0 75.008499 13035800.0 82.4291 112630.0 84.021301 123313.0 85.029404 962303.0 87.008598 3162220.0 89.0242 1105490.0 90.809402 129785.0 92.410698 156580.0 99.008797 2239820.0 101.025002 242710.0 104.842003 102308.0 107.015999 104327.0 129.018997 10768400.0 136.264008 114267.0 150.113998 108053.0 158.031006 163270.0 159.029999 789572.0 177.041 1236140.0 185.466003 131819.0 195.050995 17931000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102603 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102603 SCANS=169 58.0294 1375100.0 59.013401 6868330.0 66.6231 176187.0 66.772697 176986.0 84.045403 260748.0 96.488197 180829.0 98.423698 172673.0 100.040001 394814.0 100.077003 2954350.0 101.959999 185075.0 102.056 14925300.0 104.332001 202410.0 118.707001 224664.0 126.056 1449060.0 128.035004 18532200.0 142.205002 180721.0 144.067001 7842410.0 146.046005 2589190.0 156.276001 173885.0 170.046005 5473460.0 170.061005 270029.0 188.056 6657310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102604 PEPMASS=929.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102604 SCANS=170 73.979698 4249.580078 74.024597 74390.898438 82.430397 6373.589844 86.0467 3520.659912 163.731003 4695.330078 213.330002 3959.469971 304.300995 4002.01001 422.231995 4310.930176 464.300995 811293.0 594.281982 4004.659912 929.606995 8869.549805 END IONS BEGIN IONS TITLE=CCMSLIB00010102605 PEPMASS=464.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102605 SCANS=171 57.619202 101215.0 61.210499 87877.796875 66.768898 114807.0 72.213303 74654.0 73.980797 80685.101562 74.024498 6364430.0 82.432404 96477.203125 91.428001 82478.5 92.413902 93149.796875 97.657799 80962.601562 119.763 90579.898438 128.548996 90512.703125 131.897995 83278.796875 158.039993 91699.5 210.845001 199454.0 219.322006 107228.0 282.226013 88337.398438 296.342987 88189.898438 385.209015 103394.0 400.286011 128175.0 402.302002 639255.0 464.300995 25619200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102606 PEPMASS=363.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homovanillic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102606 SCANS=172 73.978203 3426.149902 100.606003 2734.969971 165.455002 2742.919922 185.453995 2947.159912 199.328995 2775.909912 271.356995 2456.280029 323.955994 3124.27002 354.958008 2911.969971 363.096985 3633.469971 END IONS BEGIN IONS TITLE=CCMSLIB00010102607 PEPMASS=105.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Glyceric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)CO INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102607 SCANS=173 59.013302 1352910.0 72.992798 5717710.0 75.008499 721364.0 81.017403 48599.398438 93.567497 52351.398438 99.336403 66540.898438 103.003998 64238.101562 104.306 64239.300781 105.018997 5929090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102608 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homovanillic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102608 SCANS=174 66.767799 85172.0 82.428101 87577.796875 95.050003 88000.601562 105.035004 106462.0 107.050003 359507.0 121.028999 1177840.0 122.037003 3010900.0 122.046997 130806.0 123.044998 562532.0 124.016998 604832.0 129.731995 87752.101562 136.016006 716667.0 136.052002 83342.796875 137.024002 986268.0 137.061005 11109500.0 154.026993 1154310.0 158.841995 76775.101562 166.028 92003.796875 168.042999 109976.0 169.494003 75633.5 181.050003 2386450.0 181.067001 133752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102609 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Amino-5-hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)cc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) INCHIAUX=QPEJHSFTZVMSJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102609 SCANS=175 50.011902 71616.703125 54.1488 79235.398438 66.034401 184117.0 67.018799 117731.0 69.480904 89179.0 73.254997 73825.898438 94.029602 163196.0 104.327003 137568.0 108.044998 34447100.0 112.948997 83992.203125 118.697998 102670.0 124.040001 101389.0 127.323997 94002.398438 140.300995 75354.5 142.444 71037.0 149.496002 87439.398438 152.035004 9139360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102610 PEPMASS=124.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-Aminoethyl)phosphonic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCP(=O)(O)O INCHI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=QQVDJLLNRSOCEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102610 SCANS=176 52.300999 2141.290039 66.755798 2293.090088 66.760002 1975.619995 78.958801 168387.0 94.990303 10318.299805 104.309998 2723.820068 106.007004 2275.48999 106.989998 16713.199219 123.902 2954.830078 123.969002 9660.889648 124.016998 125612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102611 PEPMASS=88.0404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=QNAYBMKLOCPYGJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102611 SCANS=177 61.141102 18189.800781 61.6115 22792.199219 66.760498 22421.900391 77.384499 25774.400391 82.421898 21285.400391 88.040298 3245560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102612 PEPMASS=88.0404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102612 SCANS=178 54.320301 23232.599609 73.954102 24775.699219 82.3993 31713.699219 88.040398 3382250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102613 PEPMASS=203.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102613 SCANS=179 60.5177 39663.699219 60.5546 37800.800781 72.008797 1681350.0 74.024498 1397630.0 74.696602 42648.601562 82.419601 58323.199219 92.402496 46987.101562 109.031998 43703.300781 116.051003 5019360.0 118.688004 45499.199219 130.065994 62743.300781 142.065994 1347850.0 142.100998 43038.699219 157.076996 69072.0 159.093002 1631900.0 159.106995 70125.898438 161.048004 52146.601562 186.056 344715.0 203.082993 6724740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102614 PEPMASS=178.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102614 SCANS=180 66.771698 366081.0 68.976601 342779.0 82.432098 509503.0 102.035004 428416.0 104.323997 486046.0 107.308998 395937.0 132.044998 1482100.0 134.061005 57711200.0 158.039993 425670.0 178.050995 32793400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102615 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102615 SCANS=181 52.870701 4951.600098 54.177502 5411.160156 61.0093 4863.060059 73.9907 5314.620117 78.0401 4940.279785 82.581802 5642.379883 150.143997 5687.589844 155.802994 5382.22998 178.050995 24537.5 223.979004 21934.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010102616 PEPMASS=152.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dl-Octopamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 INCHIAUX=QHGUCRYDKWKLMG-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102616 SCANS=182 79.9571 128488.0 80.123398 2550.26001 80.964996 16974.599609 83.251999 3242.01001 85.136803 2373.360107 91.055603 2491.459961 93.034897 10003.0 104.323997 3425.209961 106.029999 9646.230469 106.042 16311.200195 107.050003 53738.898438 108.022003 20785.199219 108.044998 3731.830078 116.806999 2270.219971 118.702003 2526.879883 122.349998 2219.060059 123.044998 4151.419922 124.016998 5202.600098 130.475998 2138.939941 132.046005 4343.120117 133.052994 14214.400391 134.061005 1395740.0 138.031998 5560.569824 151.873993 66938.898438 152.039001 374723.0 152.070999 27887.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010102617 PEPMASS=965.596 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102617 SCANS=183 82.4328 17455.5 85.649696 12941.0 106.314003 13192.5 131.953003 13081.900391 136.268005 15792.700195 211.649994 24980.800781 258.875 17298.699219 262.703003 12219.099609 361.532013 13862.299805 432.537994 13286.5 482.294006 11243800.0 965.599976 427161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102618 PEPMASS=482.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102618 SCANS=184 53.881199 188050.0 66.774002 202811.0 92.423698 206311.0 93.452698 206335.0 99.518501 212290.0 110.693001 238787.0 124.008003 268705.0 211.072998 445724.0 222.108994 196827.0 443.955994 255229.0 482.294006 89636400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102619 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Caffeicacid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C\c1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102619 SCANS=185 50.4846 236042.0 53.634201 237708.0 82.43 267592.0 134.037003 1138180.0 135.044998 132414000.0 139.882996 259942.0 179.035004 35024200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102620 PEPMASS=176.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@@H](N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102620 SCANS=186 57.0341 763262.0 60.974998 588442.0 70.029404 2158310.0 84.045303 20109300.0 98.024696 62722700.0 103.573997 510004.0 104.314003 668618.0 124.258003 471277.0 128.035004 47016300.0 132.048996 2155340.0 136.25 519741.0 158.011993 554415.0 176.022003 937141.0 176.039001 23014400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102621 PEPMASS=353.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@@H](N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102621 SCANS=187 51.0439 11199.299805 69.899803 9927.419922 92.402496 12641.700195 98.561501 10266.0 136.246002 12040.5 176.037994 77202.101562 258.56601 10956.799805 299.596008 11250.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010102622 PEPMASS=311.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Orotic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)nc(O)n1 INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102622 SCANS=188 50.104401 5168.120117 51.4296 5045.879883 66.746399 7885.700195 76.0327 5334.439941 82.404404 9507.040039 107.299004 5317.810059 111.019997 25795.099609 122.279999 6118.990234 128.216995 5551.919922 136.214005 7393.290039 138.487 5213.919922 155.009995 30749.099609 205.671005 6618.870117 212.296997 8767.599609 275.570007 8116.97998 311.169006 8111.430176 END IONS BEGIN IONS TITLE=CCMSLIB00010102623 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-(-)-Arabinose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 INCHIAUX=PYMYPHUHKUWMLA-WDCZJNDASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102623 SCANS=189 50.814499 1894.280029 71.013298 2259.850098 104.316002 2302.350098 111.641998 1889.130005 111.898003 2107.209961 127.324997 1933.540039 136.246994 1777.530029 148.973007 2162.76001 END IONS BEGIN IONS TITLE=CCMSLIB00010102624 PEPMASS=155.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Orotic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)nc(O)n1 INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102624 SCANS=190 66.751801 155185.0 67.029701 353628.0 72.661903 170216.0 78.456596 187320.0 81.3638 151764.0 111.019997 120491000.0 120.121002 162168.0 125.415001 180553.0 155.009995 1688580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102625 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Palatinose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102625 SCANS=191 52.300499 7339.77002 58.0868 6206.410156 59.013401 60448.398438 66.643501 6648.859863 71.013496 57157.898438 89.024399 187478.0 101.024002 137691.0 104.318001 7957.850098 113.025002 43576.398438 118.693001 9400.150391 119.035004 88786.796875 131.035995 8706.019531 143.035004 28107.0 149.046005 7879.370117 161.046005 60608.5 170.940994 7569.350098 179.056 524883.0 193.460999 8110.27002 193.524002 6246.370117 211.522995 15331.700195 221.065994 93403.101562 224.804001 8177.470215 309.786987 6658.399902 323.097992 6998.509766 341.109009 52280.398438 377.085999 167473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102626 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Palatinose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102626 SCANS=192 59.013401 16325.5 59.678501 2415.23999 71.013702 22470.0 81.418404 2099.679932 85.029602 4709.27002 87.008797 3072.409912 89.024399 51872.300781 101.024002 43957.800781 113.025002 15478.599609 119.035004 24292.5 131.033997 3429.419922 143.035004 4080.580078 161.046997 5314.799805 179.056 47557.0 214.199005 2373.01001 221.067001 37856.199219 267.054993 2407.290039 276.798004 2241.139893 END IONS BEGIN IONS TITLE=CCMSLIB00010102627 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102627 SCANS=193 54.433498 160823.0 66.761101 163240.0 69.101303 163397.0 71.666901 163061.0 78.034698 4285450.0 79.741501 165028.0 92.401703 197775.0 94.029701 1274910.0 104.315002 213281.0 122.025002 5765110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102628 PEPMASS=125.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Imidazole-4-acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cnc[nH]1 INCHI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) INCHIAUX=PRJKNHOMHKJCEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102628 SCANS=194 60.562 15087.099609 81.045502 2212310.0 82.429001 18284.800781 91.059502 14757.599609 92.410896 14395.700195 104.322998 18854.300781 104.331001 26497.900391 114.080002 16305.200195 115.577003 15901.599609 118.704002 17443.599609 120.203003 14848.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010102629 PEPMASS=157.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=allantoin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC1N=C(O)N=C1O INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102629 SCANS=195 51.797501 132758.0 59.024601 521665.0 66.759697 201733.0 67.9944 111651.0 71.024696 1705560.0 72.008797 134490.0 72.663101 141645.0 73.973099 139782.0 97.004303 13843700.0 104.311996 138786.0 114.030998 12738100.0 118.685997 122386.0 140.009995 893707.0 157.037003 1258120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102630 PEPMASS=315.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=allantoin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC1N=C(O)N=C1O INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102630 SCANS=196 59.112 2005.130005 62.714699 2100.129883 63.437901 1842.76001 65.949699 2241.0 73.968597 2754.949951 73.973503 2523.399902 92.399803 2360.929932 111.144997 2209.969971 118.678001 3007.449951 132.190994 2473.870117 157.037003 13182.700195 164.895004 2664.070068 294.59201 2438.26001 END IONS BEGIN IONS TITLE=CCMSLIB00010102631 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cis-4-Hydroxy-D-proline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102631 SCANS=197 56.688202 51839.300781 57.0341 74270.203125 66.034599 485411.0 68.050102 565507.0 71.013496 426448.0 73.029099 435829.0 77.486801 44802.898438 82.029503 321694.0 84.045303 1424280.0 92.415604 48201.398438 112.040001 1326120.0 128.035004 198862.0 130.050995 14309700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102632 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Hydroxyproline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102632 SCANS=198 53.493999 47400.0 53.6171 48473.898438 55.829498 50265.800781 66.0345 250484.0 68.050201 725897.0 71.013496 815427.0 73.029099 491503.0 73.9814 51270.0 82.029404 239964.0 83.378998 52012.5 84.045303 1071400.0 84.898003 50442.101562 86.024399 263844.0 112.040001 423732.0 128.024002 111369.0 128.035004 4444810.0 130.050995 8144780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102633 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-4-hydroxy-proline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CC(O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 INCHIAUX=PMMYEEVYMWASQN-BKLSDQPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102633 SCANS=199 57.0341 47100.800781 65.210297 52343.101562 66.0345 321211.0 66.769997 68451.0 68.050201 791175.0 71.013603 921292.0 73.029198 438743.0 73.984901 55063.398438 82.029503 309603.0 84.045303 1004590.0 86.024399 318512.0 92.412804 69067.398438 104.327003 83985.101562 112.040001 427470.0 128.035004 5195270.0 129.350006 49395.5 130.050995 9254900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102634 PEPMASS=421.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-METHOXY-L-TYROSINE CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 INCHIAUX=PFDUUKDQEHURQC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102634 SCANS=200 51.379501 2120.719971 52.4673 2241.790039 68.460899 2226.389893 69.485802 2866.340088 82.4216 3175.840088 92.405197 3680.929932 104.32 2327.73999 119.239998 2650.209961 208.343002 15652.299805 210.076996 12861.700195 287.757996 2524.709961 303.026001 5132.160156 337.533997 3029.199951 END IONS BEGIN IONS TITLE=CCMSLIB00010102635 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-deoxyglucose CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1 INCHIAUX=PMMURAAUARKVCB-CERMHHMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102635 SCANS=201 58.0294 23018.099609 59.013302 5174.529785 73.975998 5310.950195 85.029198 3649.280029 101.207001 3687.949951 118.682999 4783.799805 120.045998 60647.398438 121.611 3888.949951 158.016006 4225.959961 161.072998 6462.839844 179.082993 340987.0 223.029007 5578.430176 223.072998 88738.703125 END IONS BEGIN IONS TITLE=CCMSLIB00010102636 PEPMASS=210.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-METHOXY-L-TYROSINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 INCHIAUX=PFDUUKDQEHURQC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102636 SCANS=202 66.770897 83802.0 66.942902 85927.0 68.142197 80354.0 72.008698 1638640.0 74.024597 101078.0 111.166 83764.0 117.033997 87478.296875 123.044998 813443.0 124.016998 125769.0 134.037003 2779190.0 135.044998 2267030.0 136.264008 83514.0 149.048004 121419.0 149.059998 880211.0 150.056 1644110.0 158.035995 113067.0 192.067001 88213.601562 193.050003 4852320.0 208.632004 81843.601562 210.076996 18892700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102637 PEPMASS=100.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-Aminocyclopropanecarboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1(C(=O)O)CC1 INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102637 SCANS=203 80.9039 20698.800781 81.096298 26001.900391 82.029503 29408.900391 91.688599 22688.599609 100.040001 2634610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102638 PEPMASS=103.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(S)-2,3-Diaminopropanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC[C@H](N)C(=O)O INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 INCHIAUX=PECYZEOJVXMISF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102638 SCANS=204 59.013401 227245.0 60.188 1924.420044 66.758598 2066.949951 69.413498 1951.5 70.896301 1964.829956 72.008797 28253.199219 74.024498 26528.800781 74.104599 1865.609985 82.417397 2225.929932 102.963997 2018.790039 102.975998 3688.360107 103.040001 24774.0 103.051003 61039.699219 104.308998 2326.870117 END IONS BEGIN IONS TITLE=CCMSLIB00010102639 PEPMASS=160.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-2-Aminoadipic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=OYIFNHCXNCRBQI-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102639 SCANS=205 65.987 4658.450195 77.617996 4545.399902 96.045601 94700.5 98.061302 196431.0 99.045097 10995.900391 105.348999 4417.859863 114.056 24842.199219 116.071999 852605.0 117.929001 8880.490234 142.050995 706716.0 159.893005 20804.5 160.061996 643403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102640 PEPMASS=256.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Mannosamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102640 SCANS=206 50.064098 10657.099609 59.0135 19075.400391 66.7658 14883.599609 71.537102 12775.5 87.588203 10566.5 89.024597 23550.0 100.040001 40249.898438 101.024002 89810.203125 104.321999 13787.900391 119.035004 183971.0 128.154007 10438.5 191.820999 12717.099609 220.082993 19842.5 237.871002 11467.200195 242.509003 12522.200195 255.880005 24207.900391 256.061005 57004.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010102641 PEPMASS=220.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Mannosamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102641 SCANS=207 58.005501 4993.509766 59.013401 54862.601562 61.566799 2699.48999 65.536598 3117.449951 71.013496 7224.549805 72.992996 7216.939941 75.702301 3904.350098 89.024399 36738.300781 100.040001 75169.703125 100.964996 3211.5 101.025002 44586.800781 104.331001 3244.72998 117.172997 3220.949951 119.035004 34726.199219 135.203003 3277.419922 136.255005 2723.840088 210.147003 10371.200195 220.147003 13330.299805 END IONS BEGIN IONS TITLE=CCMSLIB00010102642 PEPMASS=220.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-GalNAc CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102642 SCANS=208 58.005699 3907.800049 59.013401 23728.900391 71.013496 4923.140137 82.435699 2024.060059 89.024399 15642.5 92.4179 2787.110107 100.040001 31609.099609 101.024002 14748.200195 116.928001 2159.860107 119.035004 2597.429932 136.326996 2022.359985 170.218994 1996.560059 220.145996 15280.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010102643 PEPMASS=256.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-GalNAc CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102643 SCANS=209 71.144798 5035.100098 75.909203 5122.169922 98.3339 5823.240234 100.040001 7948.470215 101.025002 10860.799805 116.559998 5666.029785 119.035004 12934.200195 192.324997 6686.47998 255.880005 9668.660156 256.05899 37498.199219 256.237 10013.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010102644 PEPMASS=219.563 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102644 SCANS=210 59.013401 14152.0 59.5989 8498.709961 64.097198 9107.070312 68.869003 9577.290039 75.576302 8867.179688 82.029701 33514.800781 83.514297 8331.120117 85.029099 15722.299805 104.355003 10023.900391 120.362999 8753.519531 122.025002 33194.398438 122.530998 8375.349609 128.035004 10506.900391 132.044006 41747.699219 138.005005 9598.589844 147.057007 34717.5 154.548996 161080.0 155.041 384097.0 173.164001 9267.629883 174.042007 44662.800781 174.565002 9406.719727 175.050003 262463.0 175.087006 18497.0 175.572998 197072.0 176.059998 37636.601562 176.095993 55344.898438 177.102997 20175.800781 197.567993 626387.0 207.039001 129552.0 210.559006 12194.0 214.313995 9908.80957 216.065994 8667.230469 219.563004 82807.703125 END IONS BEGIN IONS TITLE=CCMSLIB00010102645 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102645 SCANS=211 52.534599 34893.800781 53.0737 31483.300781 92.438202 47056.199219 101.609001 35405.300781 104.350998 39541.300781 104.358002 38450.0 112.505997 32951.0 122.515999 33637.101562 128.035004 168495.0 132.044006 212500.0 136.039993 79233.898438 136.296005 43986.800781 147.057007 36969.800781 158.660995 35341.5 159.841995 38049.199219 162.042007 67218.796875 175.050003 634067.0 176.057007 81420.796875 177.104004 51284.5 203.082993 50560.5 207.039993 167501.0 213.423996 47996.601562 221.093002 156092.0 293.079987 214299.0 303.011993 41673.5 310.105011 36535.601562 311.089996 1167130.0 337.661011 36527.101562 353.139008 62301.800781 378.131012 134595.0 396.141998 387039.0 422.121002 261374.0 440.132996 5602790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102646 PEPMASS=180.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-tyrosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102646 SCANS=212 62.950298 8947.049805 66.775902 9697.980469 66.789497 11378.0 72.008797 407317.0 74.024498 38718.5 93.034599 348106.0 104.356003 9773.400391 106.042 23429.099609 107.050003 16697.300781 119.050003 656254.0 134.061005 17699.300781 158.082001 12032.799805 163.039993 1297260.0 180.067001 1639540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102647 PEPMASS=360.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102647 SCANS=213 50.4916 2293.669922 54.702702 2573.310059 65.057899 2159.909912 68.2201 2196.459961 72.992699 5290.819824 104.338997 2551.709961 118.279999 2924.800049 159.201004 2190.919922 190.718994 2513.689941 266.895996 2316.620117 359.875 3415.27002 360.260986 3169.570068 END IONS BEGIN IONS TITLE=CCMSLIB00010102648 PEPMASS=174.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=997-55-7 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102648 SCANS=214 58.026001 334038.0 58.029301 8972830.0 59.013302 6045470.0 59.016499 292286.0 59.6968 164292.0 66.748398 157063.0 67.757301 144720.0 70.029503 387910.0 71.013397 1665400.0 73.977402 165644.0 83.686501 160438.0 88.040199 31489400.0 96.992699 1332970.0 99.0923 173285.0 104.319 155126.0 109.220001 151340.0 112.040001 2294870.0 112.714996 143869.0 114.018997 6653530.0 115.003998 4925930.0 118.290001 140979.0 130.050995 9178900.0 132.031006 289247.0 156.029999 2424540.0 165.039993 149781.0 174.041 8964590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102649 PEPMASS=110.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cytosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccnc(O)[nH]1 INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102649 SCANS=215 50.136501 88340.703125 67.0299 12445800.0 82.421799 105513.0 110.036003 8869330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102650 PEPMASS=299.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-4-(methylthio)butyric acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(O)C(=O)O INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102650 SCANS=216 60.562698 2115.340088 63.948299 2174.23999 69.908096 2257.429932 73.986702 2322.070068 86.228699 2152.030029 90.632599 1966.660034 116.929001 3307.72998 219.425003 2337.879883 220.731995 2289.02002 253.003006 2688.560059 280.871002 2739.929932 298.880005 15329.299805 299.006012 9671.070312 299.153992 3932.850098 END IONS BEGIN IONS TITLE=CCMSLIB00010102651 PEPMASS=149.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-4-(methylthio)butyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(O)C(=O)O INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102651 SCANS=217 51.861599 325511.0 56.647499 350956.0 57.034 1437590.0 60.974998 457608.0 66.695198 358901.0 68.207802 362069.0 78.172997 353394.0 81.445602 316466.0 82.425301 379969.0 92.408501 450026.0 95.787804 310163.0 100.530998 289790.0 101.024002 4886890.0 104.320999 399447.0 121.206001 423883.0 149.028 9959630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102652 PEPMASS=310.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102652 SCANS=218 53.469501 62904.101562 59.0135 3036140.0 63.380901 55843.898438 63.865799 65620.5 73.983398 77691.0 76.264198 65774.898438 104.327003 116438.0 109.630997 70184.703125 114.814003 61476.699219 118.702003 81447.796875 126.536003 73662.601562 134.046997 72475.601562 136.488007 67949.601562 213.820999 73608.898438 220.727005 79003.0 250.095001 317752.0 282.261993 70904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102653 PEPMASS=286.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102653 SCANS=219 59.0135 135082.0 67.838203 3143.120117 68.675697 2804.219971 69.698502 3181.090088 79.956902 3309.199951 92.414101 3344.590088 99.533401 3232.949951 99.925797 4075.0 107.838997 2905.169922 113.806999 2788.199951 115.920998 5212.72998 116.929001 3969.320068 118.704002 4048.719971 136.264008 4662.02002 141.936996 4469.160156 158.938995 17878.900391 166.054001 338184.0 174.934006 6447.620117 176.919998 2983.919922 199.852005 25963.199219 201.979996 3330.120117 215.845993 17135.800781 216.854996 3145.899902 220.725006 2912.810059 225.867004 14016.400391 225.979004 19564.599609 241.899994 3626.659912 248.604004 2942.5 285.888 41399.101562 286.0 13528.5 286.076996 6952.759766 END IONS BEGIN IONS TITLE=CCMSLIB00010102654 PEPMASS=250.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102654 SCANS=220 52.716999 20353.800781 59.013401 44081.898438 89.024696 23928.699219 92.025299 26594.400391 104.324997 21394.800781 105.305 22577.5 107.037003 43345.5 108.178001 23241.800781 113.208 25139.5 119.008003 20854.300781 119.450996 20732.5 134.048004 7378830.0 160.063004 823938.0 185.468002 23899.300781 208.968994 51791.898438 208.992004 53439.0 249.975998 114669.0 250.095001 4664440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102655 PEPMASS=116.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-ACETYLGLYCINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102655 SCANS=221 52.715302 50219.800781 53.1031 37651.800781 53.4916 39312.398438 66.765297 51212.101562 71.205498 42911.898438 72.045197 1000160.0 74.024498 8878770.0 92.410004 42580.398438 104.320999 52826.601562 113.103996 43528.5 116.035004 479423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102656 PEPMASS=326.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenosine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102656 SCANS=222 51.7556 35888.101562 59.0135 150069.0 62.638699 37519.898438 86.547501 40146.199219 103.327003 35692.601562 107.209999 35947.699219 118.982002 34186.398438 130.227005 46352.898438 134.046997 2712300.0 135.026993 35973.398438 266.088989 206942.0 308.917999 41138.101562 326.187012 55029.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010102657 PEPMASS=302.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102657 SCANS=223 66.768402 2683.969971 69.232002 2164.439941 78.919098 15704.400391 92.412804 2526.790039 134.046997 2426.52002 183.110992 2311.679932 209.069 11797.700195 281.859985 2216.409912 301.848999 3160.830078 301.888 66841.296875 END IONS BEGIN IONS TITLE=CCMSLIB00010102658 PEPMASS=266.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102658 SCANS=224 52.3186 14908.799805 53.995701 14888.099609 73.981598 25537.199219 82.4272 20082.400391 83.687202 15733.799805 95.236702 16910.300781 107.036003 16751.099609 118.697998 23194.400391 134.046997 4847790.0 139.738007 15992.799805 209.957993 45693.398438 220.714005 17829.0 266.089996 1159870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102659 PEPMASS=103.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=malonic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(=O)O INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102659 SCANS=225 53.275299 47465.300781 59.013401 2894020.0 60.0117 62469.398438 61.303902 60871.0 103.003998 64490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102660 PEPMASS=173.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-arginine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102660 SCANS=226 50.4879 5933.089844 51.189602 6024.02002 58.040798 10722.0 66.770203 7497.810059 73.983704 6885.410156 76.969803 6733.5 81.472 6081.709961 92.414703 8654.5 92.972702 6420.319824 111.009003 8679.849609 112.087997 10297.700195 113.071999 9535.209961 114.056 100969.0 129.056 6877.779785 131.082993 6153460.0 150.248993 6749.240234 151.362 6015.120117 154.947006 551199.0 156.078003 234408.0 171.445999 6332.080078 172.957001 79112.296875 173.104996 476354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102661 PEPMASS=128.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102661 SCANS=227 53.8974 92387.101562 62.361801 74563.796875 66.765198 87805.601562 82.029602 643067.0 92.408501 160201.0 104.499001 79586.398438 128.035995 12652700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102662 PEPMASS=128.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102662 SCANS=228 53.2477 91564.5 73.974297 101211.0 82.029602 468371.0 82.423599 106279.0 92.401703 93955.203125 104.315002 95808.296875 114.313004 86285.398438 118.690002 101263.0 128.035004 9778300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102663 PEPMASS=257.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102663 SCANS=229 55.081402 1897.540039 55.9519 1993.26001 70.829498 1922.290039 76.320198 2153.050049 82.425201 2173.389893 92.405998 2469.120117 118.693001 2829.110107 142.322998 2387.879883 173.817993 1894.849976 200.718994 2188.0 225.302994 2054.550049 END IONS BEGIN IONS TITLE=CCMSLIB00010102664 PEPMASS=257.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102664 SCANS=230 60.2397 2085.300049 60.922501 1914.089966 71.993797 2048.149902 80.204498 2058.26001 82.4189 2012.719971 82.761398 2095.97998 86.943398 2077.860107 92.402702 3718.429932 104.309998 2007.400024 104.317001 1780.099976 113.808998 2339.110107 118.682999 2380.790039 130.199005 1892.670044 133.210007 2220.030029 136.246994 2132.399902 145.024994 1929.219971 162.776001 2238.949951 END IONS BEGIN IONS TITLE=CCMSLIB00010102665 PEPMASS=191.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=isocitric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(C(=O)O)C(O)C(=O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102665 SCANS=231 53.228699 42444.300781 57.034 58636.699219 61.320202 48177.699219 63.699501 40245.398438 67.018799 45454.800781 72.988503 74704.0 72.992897 1379110.0 73.029198 1002510.0 77.267502 33939.398438 82.426903 48625.800781 83.013901 47941.0 85.029404 3286100.0 87.008698 69012.296875 92.410103 49261.199219 94.803398 49988.101562 96.041 38785.800781 99.008698 226633.0 101.024002 182574.0 103.040001 162059.0 111.009003 10122700.0 117.018997 2401560.0 118.698997 43805.199219 129.018997 1343830.0 154.998993 2274130.0 173.009003 3299060.0 190.195999 53413.101562 191.020004 1997320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102666 PEPMASS=431.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-tyrosine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O INCHI=InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 INCHIAUX=NYPYHUZRZVSYKL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102666 SCANS=232 65.3423 215204.0 80.398102 222582.0 85.599197 238333.0 92.410698 294335.0 99.241402 231198.0 118.698997 324869.0 126.904999 55985000.0 136.257004 238788.0 194.274994 225201.0 210.574005 951207.0 244.947006 1282630.0 259.957001 3362080.0 344.828003 402535.0 370.84201 3682620.0 389.824005 246992.0 431.859009 21694800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102667 PEPMASS=565.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102667 SCANS=233 62.519501 49316.300781 66.770798 50899.601562 73.986099 74224.796875 92.418297 78487.101562 95.547897 47997.898438 118.705002 61471.800781 123.065002 55682.300781 133.014999 65627.0 133.602005 51884.0 136.274994 56831.199219 140.134003 51287.300781 150.042007 2322840.0 208.207001 299193.0 282.084015 4006690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102668 PEPMASS=318.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102668 SCANS=234 82.429802 11350.900391 92.412598 11935.599609 104.324997 11313.299805 124.975998 8067.120117 136.257004 11870.299805 141.578995 9614.650391 141.800003 9332.150391 150.042007 373015.0 211.563995 10504.700195 219.845993 49276.0 221.843002 587149.0 263.84201 11688.5 279.856995 75482.5 281.854004 98387.101562 282.084991 886779.0 316.938995 9230.349609 317.829987 10822.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010102669 PEPMASS=282.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102669 SCANS=235 51.257301 156485.0 69.908798 198832.0 73.986298 221841.0 74.349899 188478.0 92.418297 338821.0 107.036003 220966.0 108.019997 472663.0 124.945 218356.0 133.016006 4021250.0 150.042007 62611100.0 173.546005 219882.0 214.628006 207504.0 237.994995 414164.0 282.084015 37306600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102670 PEPMASS=110.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=histamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1cnc[nH]1 INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102670 SCANS=236 50.994202 2067.189941 58.6143 1981.170044 61.243301 2055.060059 64.999802 2039.430054 80.037804 31964.900391 81.0457 29098.699219 82.016998 7221.22998 95.025002 2695.540039 110.071999 101463.0 112.028 13165.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102671 PEPMASS=337.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AICA ribonucleotide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N INCHI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NOTGFIUVDGNKRI-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102671 SCANS=237 55.173599 14787.200195 63.5877 17115.800781 73.974098 20905.699219 78.959 2263480.0 82.421303 15357.0 92.402 20834.099609 96.969704 916472.0 97.473503 17155.099609 104.311996 21730.0 114.542 16511.099609 125.046997 241390.0 150.979996 148790.0 177.421997 16538.0 185.445999 17299.0 195.979996 19742.099609 209.268997 74535.296875 211.001007 211687.0 221.037003 15048.200195 269.406006 20074.599609 276.890991 19444.0 282.839996 18433.599609 294.240997 17780.0 310.20401 16746.400391 312.149994 16365.900391 337.056 3064100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102672 PEPMASS=304.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3' cyclic CMP CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn(C2O[C@H](CO)[C@H]3OP(=O)(O)O[C@@H]23)c(O)n1 INCHI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 INCHIAUX=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102672 SCANS=238 52.8209 13626.799805 65.223297 13932.400391 66.756302 16513.300781 67.0298 73686.5 76.278503 16180.400391 96.969299 18634.0 110.036003 4839760.0 129.658997 17112.300781 134.567993 15507.099609 192.990005 58934.699219 210.748001 31278.599609 258.428009 17043.800781 262.92099 16186.099609 304.033997 344767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102673 PEPMASS=609.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3' cyclic CMP CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn(C2O[C@H](CO)[C@H]3OP(=O)(O)O[C@@H]23)c(O)n1 INCHI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 INCHIAUX=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102673 SCANS=239 58.381599 2528.040039 59.434799 2907.149902 60.5541 2390.679932 62.5826 2437.040039 104.319 2937.310059 110.036003 223123.0 136.251007 2843.939941 151.367004 2715.800049 185.453995 3791.810059 207.923004 20276.099609 251.908997 3055.47998 303.006989 4505.109863 304.033997 236541.0 609.070007 13003.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010102674 PEPMASS=167.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pyridoxamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102674 SCANS=240 54.555302 28929.900391 59.505501 25252.400391 66.761101 28063.699219 76.953003 27412.199219 92.050598 40440.398438 92.405403 44688.800781 108.044998 813835.0 115.335999 29850.900391 118.689003 27219.099609 121.053001 611423.0 122.060997 2301540.0 135.033005 37400.398438 135.056 546346.0 137.072006 2483900.0 138.056 1271360.0 147.056 819143.0 148.973007 47958.699219 149.072006 456211.0 150.056 1623910.0 151.063995 63043.199219 153.042999 246370.0 165.067001 312489.0 166.983994 50002.101562 167.082993 11890100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102675 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C/c1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102675 SCANS=241 70.350197 486884.0 71.360397 450944.0 82.431801 504639.0 92.415802 727672.0 93.034698 468812.0 104.329002 808215.0 119.050003 372359008.0 125.852997 529689.0 163.039993 39273400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102676 PEPMASS=306.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dCMP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 INCHI=InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=NCMVOABPESMRCP-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102676 SCANS=242 66.7686 13325.0 78.9589 1381140.0 96.962601 16343.200195 96.969704 476164.0 103.541 9535.05957 110.036003 219592.0 136.261993 12055.0 158.033005 15946.400391 176.996002 133449.0 188.102005 10419.099609 195.007004 496342.0 195.026993 18101.900391 253.490997 9680.139648 263.042999 70972.398438 306.049988 1069790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102677 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Mannose 6-phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-QTVWNMPRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102677 SCANS=243 55.176102 3208.419922 70.543602 2787.350098 74.888 3205.139893 78.958801 166856.0 90.770699 3286.23999 96.969597 636821.0 104.318001 3846.620117 138.136993 2948.649902 138.979996 45263.699219 142.695999 3006.689941 168.990997 30595.199219 199.001007 62862.601562 209.938995 6930.040039 223.001007 3978.810059 259.022003 114371.0 259.052002 4041.76001 END IONS BEGIN IONS TITLE=CCMSLIB00010102678 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robison ester CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102678 SCANS=244 78.958801 509547.0 82.4254 14516.900391 92.405998 11562.700195 96.969597 2610080.0 118.693001 13732.5 138.979996 156412.0 159.679993 10484.099609 168.990997 119060.0 199.001007 170968.0 212.919006 18355.599609 214.589996 13562.0 223.001999 17290.300781 259.02301 276412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102679 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robison ester CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102679 SCANS=245 51.907501 9796.830078 54.611599 10772.299805 60.613899 9817.969727 77.3013 11134.900391 78.958801 681590.0 94.257301 10427.599609 96.969597 2884150.0 101.024002 17344.699219 104.323997 15084.700195 132.949005 11425.400391 137.431 12018.900391 138.979996 191521.0 168.990997 154491.0 194.746994 11142.599609 199.001999 194497.0 223.001999 26334.599609 259.02301 258327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102680 PEPMASS=479.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ANSERINE CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1C[C@H](N=C(O)CCN)C(=O)O INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102680 SCANS=246 57.951401 2469.050049 58.0294 4360.709961 73.976601 3063.639893 87.056503 2794.76001 92.409203 2733.530029 104.319 3530.909912 118.688004 3206.449951 132.800003 2759.929932 136.257996 2897.929932 166.098007 5456.609863 168.078003 33039.101562 183.748001 2871.22998 185.449997 2605.72998 239.115005 123069.0 267.053986 2913.790039 294.052002 2399.639893 355.22699 2533.47998 461.078003 2614.580078 END IONS BEGIN IONS TITLE=CCMSLIB00010102681 PEPMASS=287.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102681 SCANS=247 53.255901 34651.0 57.0355 33935.300781 59.013599 42682.898438 82.460297 42355.398438 104.328003 46508.199219 158.031998 60584.199219 188.352005 39040.898438 210.604996 36332.800781 227.067993 212295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102682 PEPMASS=455.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102682 SCANS=248 51.108501 2518.5 56.162201 2367.060059 63.325699 2238.100098 66.766502 2485.699951 73.977402 2895.850098 77.420799 2343.360107 78.787498 2852.830078 79.9571 10782.299805 80.964996 22120.199219 104.318001 3194.780029 121.973 2756.22998 136.253998 2515.080078 184.061005 17315.599609 219.884003 3221.939941 227.067001 133201.0 227.091995 5616.540039 333.03299 5117.049805 454.998993 77936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102683 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102683 SCANS=249 50.247101 243607.0 53.2108 285046.0 60.759499 310950.0 73.980103 279564.0 83.3153 231510.0 92.411301 294738.0 94.0299 3440560.0 104.32 317670.0 111.019997 375040.0 111.349998 321468.0 136.039993 1423210.0 151.205994 339683.0 184.061996 17520600.0 209.104996 1290600.0 227.067993 5774330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102684 PEPMASS=263.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102684 SCANS=250 59.8993 6787.370117 66.141502 6489.890137 66.770798 7155.02002 104.329002 6211.209961 111.019997 41983.199219 116.603996 6893.930176 208.884995 17725.400391 262.955994 9481.990234 262.987 14877.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010102685 PEPMASS=604.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GDP-D-glucose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14?,15-/m1/s1 INCHIAUX=MVMSCBBUIHUTGJ-IKVBDKFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102685 SCANS=251 60.8918 2916.780029 73.968498 3156.060059 78.958702 355486.0 86.812798 2490.23999 93.785797 2677.389893 96.969498 35078.0 99.418098 2908.949951 104.306 3774.179932 109.127998 2645.51001 118.672997 4026.709961 120.432999 2957.629883 150.041 25321.300781 157.998993 4458.370117 158.925003 27282.0 171.856995 3290.27002 176.356003 3455.949951 176.936005 4305.680176 211.001007 35336.601562 241.011002 65045.699219 241.037994 3823.659912 272.957001 6724.379883 320.97699 20202.300781 344.040009 6559.580078 362.050995 313641.0 424.003998 20554.5 442.015991 4075.570068 535.745972 3129.72998 558.892029 3275.929932 604.070007 237799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102686 PEPMASS=604.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GDP-D-mannose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 INCHIAUX=MVMSCBBUIHUTGJ-GDJBGNAASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102686 SCANS=252 67.518997 3700.570068 73.983902 5343.330078 78.958801 820266.0 82.431702 4729.720215 92.4188 4355.649902 96.969498 129747.0 118.703003 4271.810059 120.969002 4680.169922 133.014999 6102.310059 150.042007 206796.0 150.979004 5420.75 156.292999 4050.97998 158.925003 374527.0 162.981995 5036.140137 174.979996 10468.700195 176.936005 43626.800781 204.990997 5438.939941 211.001007 33552.398438 223.0 4768.490234 229.350998 4130.919922 241.011993 28281.699219 242.998993 4299.890137 259.022003 9875.379883 260.957001 6280.959961 272.957001 98413.296875 291.134003 4137.089844 320.977997 111516.0 344.040009 142039.0 362.050995 126488.0 424.006989 219272.0 442.016998 239749.0 604.070007 1068170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102687 PEPMASS=539.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RAFFINOSE CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102687 SCANS=253 56.377602 2904.689941 59.013199 10333.799805 60.7696 2740.47998 66.765701 3072.469971 71.013603 14687.299805 85.593399 3524.600098 87.008598 3948.159912 89.0242 39518.101562 101.024002 21917.900391 113.024002 7237.459961 119.035004 5664.859863 131.759995 3242.649902 161.044998 5957.490234 174.649994 2868.719971 179.056 53137.101562 220.718002 3195.300049 221.065994 25983.300781 341.109009 6250.77002 377.088013 24604.900391 469.03299 3109.199951 503.161987 120565.0 539.138977 257142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102688 PEPMASS=563.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RAFFINOSE CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102688 SCANS=254 51.143398 2657.600098 55.321701 2626.100098 56.726299 2880.5 67.2966 3220.77002 71.013802 4799.859863 71.3591 2869.370117 78.665001 3091.300049 82.428398 3840.850098 89.0243 14627.0 92.410301 5417.830078 101.024002 5363.549805 108.570999 2959.899902 113.025002 3355.820068 128.845001 2843.790039 136.397003 3150.01001 144.371994 2859.659912 173.929001 3145.699951 179.056 16235.299805 184.673004 3103.129883 209.738998 10029.799805 221.065994 5645.069824 271.472992 2998.790039 303.03299 3757.389893 503.160004 57380.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010102689 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RAFFINOSE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102689 SCANS=255 58.005798 7402.149902 59.013302 87383.601562 64.844902 5845.709961 66.248703 5518.310059 67.245796 5860.549805 71.013496 100926.0 73.029099 12293.700195 73.979202 7456.490234 75.670799 5507.370117 79.226402 7341.189941 87.008598 40750.601562 89.0242 205768.0 101.024002 103043.0 102.886002 5423.049805 104.322998 5904.359863 113.025002 70552.398438 119.035004 45842.898438 131.035004 11263.0 143.035004 27037.699219 158.026993 8551.530273 161.044998 59796.101562 173.029007 6761.5 179.056 289532.0 221.065994 158469.0 281.088013 9026.769531 323.097992 24007.199219 341.109985 32100.099609 350.859985 6693.720215 356.039001 6669.689941 370.786011 5564.470215 452.023987 6607.240234 503.161987 516349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102690 PEPMASS=258.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glucosamine 6-sulfate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102690 SCANS=256 96.960098 4478670.0 97.986298 111435.0 116.275002 114284.0 118.694 105768.0 138.970993 5479450.0 138.983002 182601.0 168.981995 725265.0 198.992004 15385900.0 212.901001 113414.0 240.016998 138505.0 258.028992 16965700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102691 PEPMASS=214.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Mannosamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-CBPJZXOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102691 SCANS=257 60.002399 1918.640015 73.381302 1939.599976 82.426804 2495.840088 92.408096 2881.580078 136.25 2441.379883 END IONS BEGIN IONS TITLE=CCMSLIB00010102692 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Amino-4-hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=MRBKRZAPGUCWOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102692 SCANS=258 73.988602 85987.601562 82.439102 86984.296875 92.423599 74212.0 100.584999 66054.898438 107.038002 433534.0 108.045998 50274600.0 152.035004 9474580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102693 PEPMASS=89.0244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glyceraldehyde CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=CC(O)CO INCHI=InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 INCHIAUX=MNQZXJOMYWMBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102693 SCANS=259 65.865997 37649.398438 71.013603 195114.0 87.008698 62533.699219 89.024399 4292810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102694 PEPMASS=168.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pyridoxine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102694 SCANS=260 56.548801 507291.0 71.095398 451156.0 74.006599 632918.0 79.7603 527755.0 80.065002 534797.0 92.050201 721664.0 102.147003 507545.0 107.037003 1052040.0 108.044998 9148160.0 110.060997 663983.0 118.737 551488.0 120.044998 885958.0 121.053001 4557260.0 122.060997 62662600.0 135.033005 3414750.0 138.056 26786200.0 138.067993 1185610.0 150.056 143367008.0 153.042999 2435860.0 155.048004 572688.0 158.087006 732326.0 166.050995 35399100.0 168.067001 35860400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102695 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Itaconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102695 SCANS=261 56.8759 78915.296875 82.426102 76673.898438 85.029297 4113960.0 91.681099 70678.0 92.371101 70058.203125 105.342003 63947.199219 118.696999 72449.898438 129.020004 118555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102696 PEPMASS=124.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Methylcytosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)[nH]c1=N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102696 SCANS=262 57.160801 40747.101562 62.969299 48724.5 66.318901 39066.101562 66.761497 47252.300781 81.0457 6566020.0 92.404602 49057.398438 124.052002 3170600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102697 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Norleucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102697 SCANS=263 57.757599 42809.601562 66.767403 41882.898438 67.733902 38103.699219 130.087006 7335690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102698 PEPMASS=151.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102698 SCANS=264 60.542099 572037.0 61.414799 592316.0 73.091202 502338.0 76.528999 574879.0 92.386703 774359.0 93.2286 631185.0 108.019997 83371600.0 118.663002 570503.0 126.030998 3324540.0 133.016006 959240.0 151.026001 281051008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102699 PEPMASS=303.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102699 SCANS=265 55.597198 1930.089966 59.544998 1945.97998 92.383598 2179.350098 104.287003 2454.939941 118.658997 3018.399902 128.339005 2636.070068 129.789993 2488.449951 151.026001 3509.47998 157.975998 3570.649902 181.373993 2088.639893 197.509995 2197.919922 198.962997 2133.879883 214.718002 2392.800049 248.973999 4046.139893 297.618011 2271.070068 299.519012 2105.02002 302.928009 5224.410156 END IONS BEGIN IONS TITLE=CCMSLIB00010102700 PEPMASS=172.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quinoline-2-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2n1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102700 SCANS=266 78.094398 12846.299805 86.385201 13506.200195 104.199997 13380.700195 104.325996 16330.200195 108.364998 12845.700195 117.323997 16915.300781 120.800003 14079.5 128.050003 1221530.0 137.535004 13947.799805 141.25 12750.400391 144.044998 1144500.0 155.233002 13376.599609 172.039993 748919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102701 PEPMASS=166.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=OXFENICINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102701 SCANS=267 66.698799 15389.099609 79.9571 1394370.0 80.964996 103287.0 82.416496 16494.400391 92.397598 15773.5 122.060997 24563.0 134.826004 14370.400391 166.054001 5022280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102702 PEPMASS=302.534 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UDP-N-acetyl-D-galactosamine CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-FTFHWYEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102702 SCANS=268 71.548302 2345.52002 76.4897 2151.449951 78.9589 19580.400391 82.432899 2754.959961 96.969498 11728.5 104.331001 3288.209961 111.019997 49048.800781 118.702003 2220.360107 156.597 2537.379883 158.925995 4810.220215 272.955994 3012.459961 282.039001 11778.799805 300.049011 3351.540039 END IONS BEGIN IONS TITLE=CCMSLIB00010102703 PEPMASS=302.534 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UDP-GlcNAc CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-CFRASDGPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102703 SCANS=269 73.976898 2543.590088 78.9589 20136.699219 86.069099 2062.590088 92.4067 3238.580078 96.969498 4315.140137 104.319 2215.100098 105.760002 2128.449951 111.019997 51505.601562 115.459999 2217.429932 158.925995 9676.269531 162.212006 2513.139893 183.029999 2469.72998 272.957001 3966.189941 282.040009 16908.699219 300.046997 4833.680176 END IONS BEGIN IONS TITLE=CCMSLIB00010102704 PEPMASS=606.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UDP-GlcNAc CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-CFRASDGPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102704 SCANS=270 64.102798 2649.699951 73.974503 3323.139893 74.997803 3375.02002 78.958702 322460.0 92.407303 2948.5 96.969498 71056.5 96.976402 4831.529785 106.497002 3004.300049 111.019997 48214.0 118.688004 4549.970215 158.925003 199289.0 174.979996 18426.900391 176.936005 62436.601562 193.539993 3123.050049 222.016998 3546.919922 240.026993 4860.140137 260.539001 3293.620117 260.957001 18485.699219 264.026001 4851.680176 272.957001 108599.0 280.020996 3136.280029 282.037994 142078.0 290.057007 3247.629883 300.050995 22252.699219 305.018005 19424.400391 323.028992 35733.898438 362.005005 53139.601562 379.006989 3176.300049 384.984009 146190.0 402.994995 49185.199219 606.073975 595955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102705 PEPMASS=167.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nc(O)[nH]c2n1 INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102705 SCANS=271 50.319901 8440.330078 60.601299 8444.94043 69.009201 91637.296875 79.957199 89136.0 82.421097 10664.5 96.020401 299332.0 97.004303 82459.5 105.248001 11422.299805 116.375999 9317.530273 118.685997 12592.0 122.023003 15750.400391 123.031998 18945.5 124.014999 2501370.0 124.933998 11002.5 142.026001 103498.0 148.973007 71393.5 166.832993 15254.700195 166.988007 122947.0 167.020996 4958070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102706 PEPMASS=135.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Trigonellinamide CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=N)O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102706 SCANS=272 50.268299 1767.920044 52.049702 2053.02002 58.380199 1903.719971 60.555698 1904.349976 73.975998 2826.300049 78.668503 1941.400024 82.4245 2084.98999 92.407204 3420.429932 92.969803 2112.360107 94.7397 1915.910034 104.32 2312.77002 107.038002 42220.398438 108.045998 27905.900391 117.917999 2569.780029 126.143997 2411.600098 134.865005 4774.899902 135.044998 2417.399902 135.056 56269.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010102707 PEPMASS=219.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-DL-tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102707 SCANS=273 58.7342 5676.419922 67.048401 6102.310059 72.008904 78130.398438 73.976898 7346.620117 74.024399 259641.0 82.426003 5616.589844 104.316002 6049.100098 118.690002 6297.339844 119.543999 5662.379883 123.077003 4951.339844 132.044998 404944.0 144.044998 645293.0 158.061005 122514.0 175.087006 59392.101562 202.050995 10485.900391 210.770004 6433.200195 219.076996 722665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102708 PEPMASS=87.0087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pyruvic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102708 SCANS=274 51.2808 11630.5 56.854301 12836.799805 59.0131 14730.799805 66.7658 17047.5 73.9813 12226.700195 75.268303 14128.0 75.734299 14145.400391 82.427002 14715.799805 87.008598 329733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102709 PEPMASS=116.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-valine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102709 SCANS=275 56.816898 45326.5 57.191299 46657.601562 60.577202 51428.800781 60.820301 58377.101562 66.7845 53538.199219 90.321602 55564.601562 111.027 47328.398438 116.071999 7027170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102710 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102710 SCANS=276 66.762703 278596.0 78.944702 213814.0 82.423401 229696.0 88.040298 57367300.0 130.050995 2672230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102711 PEPMASS=229.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ribose-5P CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 INCHIAUX=KTVPXOYAKDPRHY-SOOFDHNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102711 SCANS=277 52.231499 3871.850098 59.013302 6498.779785 71.013397 5333.299805 78.958801 367139.0 82.417999 4424.299805 92.397301 5675.640137 96.969597 1050410.0 102.306999 4277.77002 104.313004 4655.149902 138.979996 148356.0 150.912003 5025.22998 168.990997 10445.400391 192.992004 8913.639648 229.011993 60997.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010102712 PEPMASS=657.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-Cyclic AMP CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=KMYWVDDIPVNLME-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102712 SCANS=278 53.0937 9854.19043 57.9673 9772.150391 62.513901 8847.969727 77.330498 9816.110352 104.315002 14824.799805 134.046997 1938330.0 175.237 10263.099609 178.585999 14697.200195 209.863998 28930.599609 225.102997 10116.5 259.483002 12183.200195 283.503998 10634.099609 296.243011 11764.0 328.045013 1781810.0 525.434998 10904.099609 657.09198 81893.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010102713 PEPMASS=328.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-Cyclic AMP CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=KMYWVDDIPVNLME-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102713 SCANS=279 50.430099 42438.898438 52.348499 54304.101562 60.188499 44904.5 66.757698 50447.398438 80.623199 56503.601562 82.416496 79813.796875 92.396896 76002.898438 104.307999 68108.203125 104.973 56303.300781 107.036003 57807.5 118.677002 52219.601562 134.046997 23784800.0 194.132004 52116.300781 207.070999 53889.398438 210.182999 51384.5 211.311996 85074.398438 328.045013 2563110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102714 PEPMASS=147.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Mevalonate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CCO)CC(=O)O INCHI=InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=KJTLQQUUPVSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102714 SCANS=280 57.0341 1926630.0 57.0368 125307.0 59.013401 20623400.0 62.5383 124222.0 70.572998 109143.0 81.270699 123068.0 92.411102 138767.0 93.117104 121345.0 99.045303 141772.0 117.391998 146388.0 118.696999 146419.0 146.451996 155470.0 147.065994 1609270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102715 PEPMASS=330.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dAMP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 INCHI=InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHIAUX=KHWCHTKSEGGWEX-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102715 SCANS=281 62.692501 4522.509766 64.884003 4459.830078 78.958801 685344.0 85.208504 4780.169922 92.781303 4248.02002 96.969498 126593.0 104.356003 6023.029785 134.046997 281474.0 136.302002 5940.819824 166.052994 4681.810059 176.994995 115317.0 195.005997 313369.0 215.494003 6073.790039 330.061005 767400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102716 PEPMASS=145.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-lysine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102716 SCANS=282 55.1889 2705.310059 67.592903 3199.139893 74.004097 3174.060059 79.035797 2544.580078 82.910202 3091.52002 92.441704 4588.339844 97.077103 6358.149902 99.092796 6597.850098 104.358002 3966.080078 128.072006 5424.819824 132.434006 2622.139893 136.304993 3576.790039 145.098999 1460770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102717 PEPMASS=119.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102717 SCANS=283 50.6562 1154500.0 52.904202 1076330.0 55.170502 1022880.0 65.014099 9007900.0 67.0299 2311290.0 68.025101 1053810.0 79.837898 969359.0 82.416199 1328000.0 90.010002 1592210.0 92.025299 24241200.0 100.568001 1097400.0 104.307999 1227870.0 118.675003 1180480.0 119.036003 807299008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102718 PEPMASS=263.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thiamine CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102718 SCANS=284 51.5816 53351.898438 55.8172 49429.101562 60.5495 76581.296875 74.493401 47813.5 80.690399 47707.898438 87.026802 75389.703125 100.314003 62378.101562 122.836998 50060.601562 136.231995 62158.398438 147.067993 17924400.0 168.093994 50171.898438 233.087006 5745800.0 263.096985 827522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102719 PEPMASS=173.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=shikimic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102719 SCANS=285 53.445999 17485.900391 55.018398 25953.800781 57.0341 35211.0 58.005501 22008.099609 59.013401 19298.0 65.039101 26215.199219 66.750397 24433.599609 69.034302 49086.0 71.013603 128368.0 73.029297 1650320.0 73.051903 19907.599609 73.962502 20973.599609 81.034599 185254.0 83.050102 498800.0 85.029404 278400.0 92.387398 26897.400391 93.034599 2465410.0 99.009003 425680.0 99.045303 483960.0 101.025002 42718.398438 109.029999 111358.0 111.044998 1104350.0 112.235001 17894.199219 123.936996 22743.400391 129.018997 207181.0 137.013 20892.699219 137.024994 853339.0 143.035004 177741.0 154.947998 1397650.0 155.035004 349431.0 172.957001 162722.0 173.046005 490980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102720 PEPMASS=89.0244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Lactic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](O)C(=O)O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=JVTAAEKCZFNVCJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102720 SCANS=286 56.5019 44514.601562 57.0695 44065.898438 57.106899 44936.5 57.557499 47447.101562 59.244301 50814.5 71.013496 324898.0 73.956299 48494.398438 87.008598 82809.203125 89.0243 5573130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102721 PEPMASS=363.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102721 SCANS=287 78.800797 3031.209961 90.725098 2399.919922 101.684998 2736.189941 104.337997 3189.449951 108.338997 2687.370117 135.059998 3055.51001 136.279007 2914.840088 158.938004 3052.580078 168.673996 2957.129883 180.944 10134.599609 181.050995 6511.890137 195.050003 3270.139893 344.990997 21298.900391 363.002991 28456.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102722 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102722 SCANS=288 72.992798 13496100.0 92.015701 325226.0 93.034599 540310.0 104.332001 426361.0 107.050003 712169.0 107.734001 316537.0 109.028999 499709.0 119.050003 25154400.0 121.028999 1390730.0 134.037003 1145070.0 135.044998 44656800.0 163.039993 68707904.0 181.050995 50660400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102723 PEPMASS=307.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dUMP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 INCHI=InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=JSRLJPSBLDHEIO-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102723 SCANS=289 59.731998 18470.400391 59.9361 15498.900391 64.148102 15198.599609 64.493599 14515.099609 74.749397 18149.199219 78.958702 1876500.0 83.952797 16026.900391 87.230301 20210.300781 88.561996 15934.0 93.2407 17312.099609 96.969398 467248.0 111.019997 1329140.0 118.683998 23582.400391 152.050003 19357.400391 176.994995 400035.0 195.005997 2000930.0 214.048004 17946.300781 227.716003 21783.400391 264.028015 36149.398438 267.333008 18806.0 307.03299 1866570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102724 PEPMASS=131.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102724 SCANS=290 56.2337 4039.580078 59.013401 25385.300781 59.024502 6482.459961 60.766102 3857.590088 82.431702 4506.009766 87.044998 25261.300781 88.0401 702522.0 92.416496 5690.399902 93.944603 4511.310059 104.324997 4131.430176 END IONS BEGIN IONS TITLE=CCMSLIB00010102725 PEPMASS=427.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Inosine 5'-diphosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=JPXZQMKKFWMMGK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102725 SCANS=291 71.905502 2275.48999 78.958702 91094.5 92.406303 3258.560059 96.969299 2541.870117 104.32 3693.48999 110.375999 2515.649902 110.736 2124.73999 117.278999 2369.570068 135.031006 72037.703125 158.016998 2613.47998 158.925003 67072.5 188.173996 2536.580078 215.001999 2524.969971 216.479004 2208.110107 220.962006 2334.419922 272.959015 4963.910156 300.377014 2502.080078 308.945007 2810.149902 318.718994 3049.159912 322.820007 3400.459961 329.028992 37159.601562 408.996002 4898.279785 426.821991 13386.900391 427.006012 143055.0 427.071014 5287.160156 END IONS BEGIN IONS TITLE=CCMSLIB00010102726 PEPMASS=202.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102726 SCANS=292 55.1157 94262.203125 71.024803 4190480.0 73.040703 129553.0 107.237999 94393.796875 110.459 116788.0 129.059006 691549.0 130.065994 4502560.0 145.076996 125384.0 161.048004 3087440.0 182.376999 98183.0 185.072006 185441.0 202.098999 19954300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102727 PEPMASS=146.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-acetamido-3-hydroxypropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CO)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) INCHIAUX=JJIHLJJYMXLCOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102727 SCANS=293 50.163898 59952.601562 57.034 172356.0 60.992699 145676.0 66.755402 66111.898438 70.029404 1512720.0 72.045097 469787.0 74.024399 8969210.0 84.045303 3678010.0 98.024597 2723850.0 98.134201 81394.703125 104.035004 904283.0 116.035004 2843280.0 146.035004 75520.796875 146.046005 883477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102728 PEPMASS=116.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Aminovaleric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(=O)O INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102728 SCANS=294 52.0924 9320.290039 68.739899 10697.700195 73.9795 10648.0 77.800797 12002.599609 77.979103 11446.0 79.396797 9088.740234 84.7668 10244.099609 116.071999 804154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102729 PEPMASS=288.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ophthalmic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=JCMUOFQHZLPHQP-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102729 SCANS=295 59.013199 314158.0 59.7047 141081.0 72.008301 174140.0 74.019897 195554.0 74.024399 3528130.0 82.029297 199221.0 85.552803 126110.0 100.040001 943764.0 102.056 927872.0 104.310997 167906.0 112.040001 889148.0 115.086998 2311850.0 125.071999 727111.0 127.052002 139003.0 128.035004 3868680.0 137.431 150872.0 139.087997 195805.0 141.065994 1495350.0 145.061005 205430.0 146.044998 543332.0 151.087997 859663.0 159.076996 3771820.0 167.046005 994713.0 169.098007 1090620.0 185.057007 211889.0 195.076996 5428580.0 208.108994 500145.0 210.766006 218689.0 213.089005 945909.0 226.119003 2688360.0 270.109009 6868110.0 270.140991 293147.0 288.119995 11634800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102730 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=17199-29-0 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 INCHIAUX=IWYDHOAUDWTVEP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102730 SCANS=296 67.014801 26696.699219 67.245796 26903.5 73.9795 26426.699219 76.296898 28564.400391 84.422096 28608.800781 92.411102 45988.800781 97.750397 29976.400391 98.630898 29370.0 101.968002 27486.099609 107.050003 809728.0 121.029999 50031.898438 123.811996 27409.599609 151.039993 1022140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102731 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-(-)-Mandelic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 INCHIAUX=IWYDHOAUDWTVEP-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102731 SCANS=297 52.602699 204072.0 65.460297 210060.0 67.271599 214050.0 73.9795 280036.0 76.790398 220386.0 106.769997 268698.0 107.050003 170394000.0 118.695 232364.0 124.306999 224899.0 131.992004 235714.0 151.039993 4483300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102732 PEPMASS=328.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102732 SCANS=298 50.504101 63335.5 51.6092 47333.5 55.953701 57044.800781 60.8675 52561.601562 74.841698 54566.101562 78.953796 80852.796875 78.9589 2197600.0 82.427299 59270.699219 96.969597 226056.0 97.107903 52762.898438 113.764999 67215.601562 118.697998 66130.101562 134.046997 9605280.0 134.985992 212364.0 192.988998 85541.398438 238.539001 60727.398438 246.992004 57081.601562 250.839005 62544.398438 286.269989 61036.601562 327.18399 55886.5 328.045013 17287100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102733 PEPMASS=328.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102733 SCANS=299 71.111198 45701.601562 73.974403 50159.300781 78.958801 1331940.0 96.9701 80078.398438 124.551003 47341.800781 134.046997 6440670.0 134.985992 47754.699219 158.009995 56931.898438 192.990997 173041.0 328.04599 11786100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102734 PEPMASS=657.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102734 SCANS=300 69.480202 2606.280029 78.145897 3253.100098 78.959099 14390.0 82.427101 3641.610107 99.248001 3350.080078 118.694 2826.72998 118.931999 2726.110107 128.623001 2659.22998 134.046997 86054.296875 180.143005 2792.899902 199.304001 2636.870117 328.045013 366699.0 657.103027 13229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102735 PEPMASS=657.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102735 SCANS=301 65.235199 2841.370117 66.156799 2612.179932 73.977699 3614.719971 78.958801 30650.099609 89.821198 3372.659912 94.571602 2975.169922 134.046997 183485.0 185.473007 3028.409912 218.244995 2879.100098 328.045013 574840.0 341.467987 3222.810059 374.273987 3028.26001 657.10498 21323.199219 657.210022 2784.540039 END IONS BEGIN IONS TITLE=CCMSLIB00010102736 PEPMASS=301.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102736 SCANS=302 52.101799 42295.0 59.0135 232702.0 87.4403 47925.398438 241.082993 712207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102737 PEPMASS=277.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102737 SCANS=303 58.951401 7342.240234 68.810799 8120.049805 118.789001 10075.5 145.371002 7836.5 277.18399 33594.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010102738 PEPMASS=241.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102738 SCANS=304 67.234703 258076.0 70.669296 255532.0 73.956001 436853.0 84.876404 238017.0 92.381897 316742.0 104.288002 251129.0 118.653 286517.0 125.036003 539086.0 140.376999 250534.0 151.050995 3014650.0 168.432007 267121.0 220.643997 320974.0 222.102005 258645.0 241.082993 12626400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102739 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(O)c1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102739 SCANS=305 53.464001 51267.800781 54.069302 41250.300781 54.949799 42032.898438 72.440498 41463.898438 84.504501 52516.898438 92.417198 67219.101562 93.0345 14325100.0 97.045197 45461.398438 103.779999 43619.101562 106.206001 44552.0 108.022003 69614.398438 136.893005 73381.203125 137.024002 1972400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102740 PEPMASS=322.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-CYTIDYLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102740 SCANS=306 52.190899 12614.400391 52.355801 9640.620117 57.305099 10180.799805 62.574001 8721.679688 70.829697 10998.0 71.756401 10637.599609 78.9589 1171510.0 82.426697 11851.799805 92.4095 15588.0 93.030502 11783.5 96.963303 18468.900391 96.969704 296546.0 110.036003 150206.0 166.052994 18335.5 200.057999 9870.870117 207.990997 11499.799805 211.001007 1806740.0 214.117996 12594.5 218.227997 13191.799805 272.062988 69277.601562 322.045013 1370960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102741 PEPMASS=214.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salsolinol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1NCCc2cc(O)c(O)cc21 INCHI=InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 INCHIAUX=IBRKLUSXDYATLG-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102741 SCANS=307 92.414497 5871.419922 132.899994 4093.120117 170.082001 45287.601562 177.904007 75684.0 213.962997 5571.319824 214.046005 30030.300781 214.072006 20716.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102742 PEPMASS=178.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salsolinol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1NCCc2cc(O)c(O)cc21 INCHI=InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 INCHIAUX=IBRKLUSXDYATLG-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102742 SCANS=308 53.519798 35914.5 59.379501 33663.699219 60.563 39548.898438 63.2257 38750.300781 68.051102 34085.601562 79.136497 44100.398438 92.417702 44405.601562 130.723007 36241.0 136.270004 59423.5 149.061005 7303640.0 162.056 1081220.0 178.087006 23710100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102743 PEPMASS=649.783 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3',5'-Triiodo-L-thyronine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102743 SCANS=309 54.098999 149585.0 54.811001 121015.0 55.1894 122039.0 60.571499 132857.0 66.780403 154310.0 72.008904 2938380.0 73.996101 199906.0 118.718002 246186.0 126.904999 45666200.0 136.283997 160718.0 158.059998 136133.0 211.067993 383887.0 329.411011 153393.0 362.134003 172583.0 448.854004 1551290.0 493.223999 146040.0 505.85199 799664.0 522.880005 565786.0 632.755981 2919820.0 649.783997 8510630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102744 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glucose-1-phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102744 SCANS=310 58.419498 7927.069824 60.4632 9005.099609 66.761902 8168.709961 78.958801 1575360.0 87.507401 8005.450195 92.402603 12055.5 96.969597 590088.0 98.1063 8589.549805 104.313004 9946.259766 138.979996 231658.0 157.852005 11070.099609 163.263 8114.290039 202.757996 8905.709961 208.147003 41562.5 241.011993 451066.0 259.02301 874889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102745 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=galactose-1-phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102745 SCANS=311 66.767403 4219.97998 73.979599 5194.839844 78.958801 725745.0 82.427399 4683.009766 85.870796 4884.160156 92.407997 5143.810059 93.065002 4061.189941 96.969498 332300.0 99.478302 4200.450195 100.555 4667.640137 114.041 4565.700195 118.696999 6545.990234 119.941002 4523.819824 138.979996 78213.601562 186.173996 4528.5 198.425995 4719.589844 233.621994 5771.5 241.011002 117810.0 259.022003 713625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102746 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=s-hexylglutathione CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102746 SCANS=312 54.2752 7206.589844 57.722 5812.830078 58.029301 12779.400391 73.976303 7365.009766 74.024399 42352.398438 75.046402 5606.47998 78.637604 6778.569824 82.424797 8421.160156 86.024597 15638.299805 86.907997 6567.850098 87.975304 5669.75 99.056396 34762.5 104.32 12013.5 105.790001 6849.799805 117.073997 15766.099609 128.035004 185174.0 135.056 11382.299805 143.046005 246856.0 146.046005 26723.800781 153.067001 12145.700195 166.054001 10682.200195 167.046005 9194.389648 171.041 7171.990234 179.046005 81785.101562 185.056 8109.72998 210.089005 54402.601562 254.078003 162903.0 261.127991 15825.099609 272.088013 152064.0 372.160004 65853.296875 390.17099 625676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102747 PEPMASS=173.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4033-40-3 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=N)O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102747 SCANS=313 52.3741 91389.0 58.029301 10309400.0 60.9748 110825.0 66.415298 90001.898438 70.029503 4518650.0 82.427399 94320.796875 84.045197 775723.0 87.055901 1409720.0 92.410698 122615.0 96.008904 5107690.0 96.992599 154561.0 104.323997 128843.0 111.056 1940170.0 112.040001 228812.0 113.035004 2176400.0 114.018997 6978340.0 118.697998 116822.0 129.067001 724894.0 131.046005 4103020.0 154.947006 239936.0 155.046005 21045100.0 173.056 3555810.0 173.082993 130622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102748 PEPMASS=128.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102748 SCANS=314 51.3465 28375.099609 55.903099 35983.601562 66.762901 32424.199219 68.884804 37022.199219 74.614899 27560.300781 98.138 31424.199219 104.316002 38281.398438 118.949997 30349.099609 128.072006 8107610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102749 PEPMASS=128.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102749 SCANS=315 62.3643 38067.398438 70.3125 35846.5 70.492798 36200.5 82.407799 31408.800781 128.072006 9331590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102750 PEPMASS=182.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102750 SCANS=316 56.070702 1354840.0 60.550499 1276670.0 66.033203 1052670.0 66.072998 1088470.0 68.722801 1212720.0 76.8451 1374930.0 80.769798 1148910.0 85.899696 1282770.0 89.780998 1200760.0 92.050697 7697980.0 92.398399 1685560.0 94.029999 1708640.0 104.814003 1266140.0 108.045998 122637000.0 116.771004 1278660.0 118.114998 1432370.0 118.68 1315380.0 120.045998 9879400.0 136.039993 1819060.0 136.235001 1214010.0 138.056 604904000.0 142.356003 1173080.0 158.007004 1707780.0 182.046005 174135008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102751 PEPMASS=365.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102751 SCANS=317 59.673199 4561.810059 76.189499 4394.129883 81.917503 4046.350098 82.412201 5892.080078 84.241501 4484.680176 104.300003 5288.75 106.174004 4385.910156 122.616997 4999.330078 137.653 4428.680176 180.567993 4488.029785 182.044998 14375.5 185.432999 4511.779785 188.959 5017.299805 234.738998 4783.569824 262.953003 48457.300781 263.954987 86702.203125 267.015991 5274.970215 290.28299 4982.120117 302.84201 4919.060059 364.886993 16897.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010102752 PEPMASS=565.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UDP-D-glucose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13?,14-/m1/s1 INCHIAUX=HSCJRCZFDFQWRP-WBRQRZOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102752 SCANS=318 56.143501 17628.699219 67.282097 17347.099609 73.975403 19455.400391 74.322998 16023.200195 78.9589 911864.0 84.200302 16460.800781 92.4049 22009.0 96.969597 380793.0 111.019997 111394.0 134.449997 15508.099609 136.253998 17486.800781 138.979996 29185.400391 150.981003 31881.5 158.016998 27360.0 158.925003 248952.0 166.432007 17182.599609 171.490997 17660.199219 174.979996 21192.300781 209.591995 24318.699219 209.612 37761.800781 211.001999 87123.601562 241.011002 18867.099609 272.958008 75593.601562 305.020996 26289.5 320.977997 94954.203125 323.028015 1427320.0 384.980988 125471.0 402.997986 33279.699219 565.047974 1533390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102753 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl beta-D-galactoside CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 INCHIAUX=HOVAGTYPODGVJG-VOQCIKJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102753 SCANS=319 53.417 31060.300781 59.013401 457228.0 62.966999 30368.300781 65.265099 35943.101562 73.732498 35911.199219 82.434097 36531.898438 92.4198 37103.601562 136.268005 37592.699219 158.044998 36530.800781 193.070999 212227.0 197.123993 36203.5 197.143997 40092.898438 203.975998 36772.300781 210.910004 72297.203125 235.028 144807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102754 PEPMASS=193.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl beta-D-galactoside CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 INCHIAUX=HOVAGTYPODGVJG-VOQCIKJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102754 SCANS=320 52.984501 75090.5 55.018398 327758.0 57.034199 191431.0 58.005699 165173.0 59.0135 2594630.0 66.012703 92740.0 69.034401 158683.0 71.009201 167742.0 71.013702 4760330.0 72.993202 199024.0 73.029297 1254020.0 77.212898 78354.703125 83.013702 1025980.0 85.029503 2123640.0 86.001099 650466.0 87.008698 409500.0 89.0243 517425.0 93.113503 95466.898438 95.013702 341546.0 97.029602 914067.0 99.008797 483716.0 101.025002 8060160.0 113.025002 1742850.0 115.040001 83647.203125 125.025002 337845.0 127.040001 353802.0 143.035004 140058.0 161.046005 520984.0 193.072006 7734280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102755 PEPMASS=229.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl beta-D-galactoside CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 INCHIAUX=HOVAGTYPODGVJG-VOQCIKJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102755 SCANS=321 59.013401 46065.699219 67.0746 1988.23999 73.9832 2342.649902 84.536301 1971.48999 84.692398 2108.100098 88.707802 2314.080078 93.208199 2168.600098 102.733002 2065.060059 104.330002 2587.389893 117.929001 2304.48999 152.813004 2054.060059 153.513 2180.949951 158.938995 4130.200195 159.940002 10027.400391 204.975006 10924.400391 211.945007 1953.5 228.970993 3277.459961 229.145996 2071.389893 END IONS BEGIN IONS TITLE=CCMSLIB00010102756 PEPMASS=146.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NMDA CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102756 SCANS=322 57.185001 124974.0 59.013401 476941.0 60.396999 121977.0 71.013603 6522120.0 72.795403 112570.0 73.029999 111090.0 77.282204 117743.0 84.045998 179171.0 86.024597 581843.0 86.689499 129611.0 92.4189 198906.0 102.056 13307800.0 104.329002 160793.0 115.003998 15198500.0 128.035004 460015.0 136.268997 157122.0 146.046005 4284160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102757 PEPMASS=162.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102757 SCANS=323 73.985603 185759.0 74.2687 174918.0 74.417198 194662.0 92.0252 347503.0 97.1521 169922.0 101.962997 145449.0 104.329002 192790.0 110.189003 185733.0 118.946999 158854.0 119.036003 49121000.0 120.019997 3708620.0 124.526001 147602.0 135.031006 264803.0 144.031006 1305430.0 145.845993 165699.0 158.033997 212797.0 162.042007 95388496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102758 PEPMASS=325.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102758 SCANS=324 56.313801 12819.200195 56.4608 13728.099609 60.561798 14172.5 90.552902 13426.5 118.700996 13705.200195 162.042007 423575.0 166.714005 14228.5 210.084 63615.699219 287.519012 14833.700195 325.18399 229905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102759 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citraconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C/C(=C/C(=O)O)C(=O)O INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102759 SCANS=325 50.062901 66090.398438 54.373001 79044.101562 63.056702 78930.898438 85.029404 11223200.0 92.416 96771.601562 129.018997 717209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102760 PEPMASS=154.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-histidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102760 SCANS=326 58.069199 60784.101562 66.491402 73731.796875 66.761497 81192.203125 67.029602 770493.0 72.008698 1734580.0 74.024399 91115.296875 80.037697 891250.0 81.045403 1169480.0 82.017097 79984.0 88.920303 68573.0 93.045601 8843560.0 93.374397 70118.101562 98.489899 84114.101562 102.627998 73861.898438 104.313004 106592.0 108.056999 1392070.0 109.041 1102750.0 110.071999 3361150.0 110.080002 113487.0 118.041 500639.0 136.052002 1349670.0 136.332993 74656.203125 137.035995 9202850.0 151.037994 116314.0 154.061996 22704200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102761 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-ribofuranose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 INCHIAUX=HMFHBZSHGGEWLO-SOOFDHNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102761 SCANS=327 55.836102 2510.600098 56.574402 2691.469971 59.0135 4209.689941 82.268898 3002.139893 89.0243 3980.76001 104.317001 5331.799805 108.771004 3336.699951 118.686996 2905.090088 120.386002 3156.409912 END IONS BEGIN IONS TITLE=CCMSLIB00010102762 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ribitol///ribitol///D-ribitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102762 SCANS=328 55.018398 457808.0 57.033798 166584.0 58.005501 581478.0 59.013302 6526920.0 71.013496 15514200.0 72.992699 566104.0 73.029198 1660680.0 73.979401 115811.0 75.008301 176896.0 82.428497 145542.0 83.013603 1698670.0 84.120697 117598.0 85.029503 1455650.0 87.008499 1016110.0 87.077301 109565.0 89.0243 15872000.0 92.412102 153144.0 99.008797 141930.0 101.024002 16218500.0 103.039001 153637.0 113.024002 918935.0 118.691002 113782.0 119.035004 1998520.0 131.035004 539094.0 133.050003 586646.0 136.255005 132050.0 149.044998 198984.0 151.061005 4339180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102763 PEPMASS=187.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ribitol///ribitol///D-ribitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102763 SCANS=329 52.2845 1903.849976 52.402 2146.330078 58.325699 2221.100098 61.699501 2151.629883 62.778999 1893.410034 82.421799 2289.629883 85.029297 28799.599609 89.0243 2684.22998 97.065598 3301.620117 104.319 3297.820068 125.097 84567.796875 125.541 2051.889893 129.018997 47288.101562 158.016998 2147.870117 187.061005 2725.040039 187.097 51294.0 187.132996 2756.600098 END IONS BEGIN IONS TITLE=CCMSLIB00010102764 PEPMASS=211.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ribitol///ribitol///D-ribitol CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102764 SCANS=330 73.968399 5542.299805 76.457703 5396.689941 82.415901 6955.97998 85.029297 34604.199219 86.184097 5485.669922 89.024597 5915.149902 100.016998 6015.200195 115.919998 8984.080078 119.846001 5890.810059 128.386002 7186.319824 129.020004 57306.101562 135.294006 6196.140137 158.003006 6622.02002 202.705002 6742.72998 END IONS BEGIN IONS TITLE=CCMSLIB00010102765 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xylitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)C(O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? INCHIAUX=HEBKCHPVOIAQTA-NGQZWQHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102765 SCANS=331 55.018501 104547.0 57.0341 58715.601562 58.005699 356461.0 59.013401 4020880.0 59.880199 52364.5 69.034203 61750.800781 71.013603 6132890.0 72.992897 419130.0 73.029297 1566320.0 73.982498 48900.699219 75.008797 54371.101562 83.013603 253814.0 85.029404 809657.0 86.000504 45675.5 87.008499 328314.0 89.0243 7082650.0 91.039803 309626.0 92.417099 60575.699219 97.029404 309504.0 101.024002 3283720.0 103.040001 54480.800781 111.224998 46292.101562 113.025002 421274.0 119.035004 460229.0 131.035004 288785.0 133.050003 118882.0 149.044998 96321.5 151.061005 5252570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102766 PEPMASS=187.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xylitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)C(O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? INCHIAUX=HEBKCHPVOIAQTA-NGQZWQHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102766 SCANS=332 54.846401 1829.630005 57.120499 1905.670044 59.0135 7911.129883 59.914902 2121.370117 73.986702 2380.090088 75.291 2048.679932 75.8321 2150.189941 77.127602 1867.26001 82.433899 2810.5 85.736504 1909.040039 89.0242 17283.199219 95.399101 1951.719971 100.926003 4907.040039 104.333 2051.360107 114.902 2217.070068 125.097 90128.203125 142.932999 3224.909912 143.072006 2300.790039 169.087997 3093.48999 186.923004 3360.889893 187.041 3814.699951 187.098007 49091.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102767 PEPMASS=187.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-arabitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)C(O)[C@@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102767 SCANS=333 59.0135 8037.75 89.0243 13271.099609 97.065804 4226.660156 99.926201 2223.659912 100.926003 3755.370117 104.325996 1988.76001 118.817001 1892.849976 125.097 77397.601562 127.115997 1897.300049 148.039001 2127.25 155.307999 2091.580078 158.602997 2163.209961 169.087006 2327.75 177.328003 1897.72998 186.923996 2699.98999 187.098007 52797.800781 187.134003 2398.429932 END IONS BEGIN IONS TITLE=CCMSLIB00010102768 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-arabitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)C(O)[C@@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102768 SCANS=334 50.404598 41225.699219 55.018398 59890.5 57.034 192132.0 58.005402 289578.0 59.013302 3499710.0 66.766296 52577.5 71.013496 7521080.0 72.992798 452110.0 73.029099 1027370.0 73.977898 47354.5 75.0084 83261.0 83.013603 520651.0 85.029297 942716.0 87.008698 602700.0 89.0242 7411620.0 89.837997 58137.800781 99.0084 51227.101562 101.024002 6003690.0 103.039001 77515.101562 109.859001 42056.601562 113.025002 366478.0 119.035004 717895.0 131.035004 417462.0 131.052002 46986.800781 133.050995 469931.0 149.044998 98675.101562 151.061005 3667460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102769 PEPMASS=211.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-arabitol CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)C(O)[C@@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102769 SCANS=335 55.506901 1866.680054 59.013699 2498.219971 67.637398 1862.859985 78.959 3794.189941 89.0242 12938.400391 92.409897 2108.73999 96.647003 1946.98999 118.692001 2609.51001 119.669998 2013.560059 126.902 2309.560059 166.977005 10018.5 178.910995 3545.810059 210.819 3584.830078 210.981995 4407.720215 END IONS BEGIN IONS TITLE=CCMSLIB00010102770 PEPMASS=579.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Udp-glucuronic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 INCHIAUX=HDYANYHVCAPMJV-LXQIFKJMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102770 SCANS=336 53.861401 4735.569824 58.100899 4055.77002 63.461601 4698.75 64.102402 4723.700195 78.958801 450158.0 82.425003 5487.569824 83.556602 4945.830078 96.969597 122215.0 104.310997 4549.419922 111.019997 215201.0 118.693001 6131.279785 138.981003 6866.819824 158.925003 416958.0 174.979996 17551.300781 176.936005 9844.530273 192.990997 29034.400391 211.003006 20443.900391 211.320999 6097.629883 228.537994 4892.779785 236.979996 4569.310059 248.641998 4372.470215 254.990997 233512.0 272.957001 106464.0 280.02301 7786.040039 290.968994 9286.900391 305.016998 62961.300781 323.028015 376911.0 384.984009 82778.703125 402.994995 662077.0 579.026978 1267100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102771 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trehalose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102771 SCANS=337 58.0056 18535.300781 59.013401 345908.0 71.013603 302659.0 72.992897 31307.800781 73.029198 11334.700195 75.341698 6898.990234 83.013802 14028.900391 85.029297 29277.400391 85.254402 6646.529785 86.012199 7436.660156 87.008499 38416.101562 89.0243 827253.0 101.025002 302382.0 104.318001 11966.400391 105.964996 7313.209961 113.025002 214777.0 119.035004 454534.0 131.035004 53780.800781 143.035004 95014.296875 149.046005 45845.898438 161.046005 124180.0 179.042007 17428.5 179.056 602928.0 341.109009 1117100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102772 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trehalose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102772 SCANS=338 54.2859 5366.379883 59.274899 5280.049805 66.760002 5498.52002 71.269897 5801.740234 88.041 4621.439941 92.402901 6511.109863 103.179001 4913.77002 278.751007 4963.390137 341.109009 11906.900391 377.085999 257942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102773 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trehalose CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102773 SCANS=339 55.7215 26265.0 59.013401 279100.0 66.758301 29540.5 71.013496 263203.0 89.0243 569874.0 101.025002 229497.0 104.309998 26135.400391 110.768997 24816.800781 113.025002 199172.0 113.961998 33061.699219 116.733002 24166.099609 119.035004 281997.0 121.710999 26548.800781 130.25 33629.699219 131.460999 25408.099609 141.268005 28319.699219 161.046005 55837.101562 163.003006 29197.0 179.056 418186.0 251.895004 28742.0 341.109009 2988860.0 401.130005 63818.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010102774 PEPMASS=377.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102774 SCANS=340 57.9035 10649.200195 58.971401 10477.299805 69.486702 11038.400391 106.656998 10407.099609 144.044998 17214.800781 158.134003 10694.0 165.791 10547.5 185.440994 12001.5 188.035004 20973.199219 295.858002 13096.099609 303.002991 12908.0 312.519989 11939.599609 332.394012 12812.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102775 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102775 SCANS=341 62.7752 794435.0 70.710197 936586.0 92.407402 984332.0 99.079102 988317.0 104.316002 1083890.0 144.044998 594902016.0 158.011993 1221850.0 159.033005 14046100.0 188.035004 27929100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102776 PEPMASS=321.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-Thymidylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O INCHI=InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 INCHIAUX=GYOZYWVXFNDGLU-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102776 SCANS=342 63.441799 16835.900391 66.101402 17513.5 73.980003 20602.900391 78.958801 2137580.0 94.424599 17857.199219 96.969597 361437.0 98.439697 18410.699219 104.324997 21256.099609 125.036003 912772.0 136.257004 18706.199219 137.772003 17414.0 144.089005 18337.900391 150.979996 26703.5 158.330994 17844.300781 175.311005 20120.400391 176.996002 417537.0 195.005997 1595860.0 208.149002 114060.0 218.908997 20140.400391 220.720993 25637.0 321.049011 2946140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102777 PEPMASS=184.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Phospho-D-Glyceric Acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](CO)OP(=O)(O)O INCHI=InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 INCHIAUX=GXIURPTVHJPJLF-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102777 SCANS=343 53.893398 33406.898438 62.619099 36055.101562 66.7603 43301.101562 68.433098 34320.800781 78.9589 11818300.0 96.969704 5010650.0 136.964996 35092.199219 166.975006 455903.0 184.985992 1552390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102778 PEPMASS=370.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Phospho-D-Glyceric Acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](CO)OP(=O)(O)O INCHI=InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 INCHIAUX=GXIURPTVHJPJLF-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102778 SCANS=344 51.0023 2502.139893 63.173199 2642.820068 73.976601 2291.919922 76.693802 2223.23999 78.9589 78223.203125 87.442299 2218.899902 89.621803 2167.98999 92.408096 4607.509766 96.969803 30286.400391 102.794998 2883.620117 104.317001 2388.72998 166.975006 3734.879883 167.386002 2338.439941 184.985992 273145.0 296.217987 2181.26001 END IONS BEGIN IONS TITLE=CCMSLIB00010102779 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lactose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QKKXKWKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102779 SCANS=345 52.905499 1872.859985 54.5774 1893.900024 55.137699 2289.199951 59.013302 3098.48999 66.772003 2735.100098 71.013603 5211.100098 77.702003 2162.409912 78.861702 2038.410034 79.179497 2029.98999 80.413597 2610.169922 83.013702 2910.679932 89.024399 4488.25 97.029602 3013.939941 101.024002 11277.099609 137.520996 2154.090088 149.975006 2220.290039 161.046005 13640.599609 176.104004 2536.620117 179.056 2574.449951 185.470993 2358.689941 239.440002 2667.429932 247.251999 2360.939941 END IONS BEGIN IONS TITLE=CCMSLIB00010102780 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lactose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QKKXKWKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102780 SCANS=346 59.0131 4976.779785 71.013298 18666.599609 73.029198 3801.199951 75.4683 3037.02002 84.221001 3526.48999 89.0242 18340.400391 97.029404 7268.870117 101.024002 25575.800781 104.329002 4156.089844 114.667 3517.389893 119.033997 4373.029785 122.014999 3715.219971 143.035004 6388.859863 145.018997 3486.23999 161.044998 91025.703125 179.056 57635.199219 185.473007 5139.839844 208.768997 20011.300781 243.164993 3622.449951 303.020996 12087.799805 377.085999 117863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102781 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=maltose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-PICCSMPSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102781 SCANS=347 55.5382 3024.459961 68.456802 2047.47998 71.013603 2753.560059 85.138802 2269.389893 89.024696 9490.120117 101.025002 12111.5 104.333 3361.820068 119.035004 3101.959961 136.279007 2450.0 143.035004 3307.429932 161.044998 27498.099609 179.056 15003.0 221.067001 11504.299805 263.078003 3855.629883 281.088013 2867.659912 377.084015 22133.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010102782 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cellobiose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-CUHNMECISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102782 SCANS=348 54.2854 2311.77002 64.036301 2467.449951 71.013496 12144.599609 73.029198 5745.640137 81.581703 2809.810059 82.213303 2682.790039 89.024399 14016.799805 97.029297 6315.390137 98.730904 2522.340088 101.025002 33836.898438 104.316002 2931.709961 107.330002 2462.719971 113.024002 2818.070068 119.035004 4246.410156 126.258003 2315.889893 136.25 3078.22998 143.035004 11713.0 161.046005 95681.898438 171.983994 3126.370117 179.056 36632.699219 213.819 3824.699951 263.076996 13142.299805 341.109009 6069.740234 377.085999 122140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102783 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cellobiose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-CUHNMECISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102783 SCANS=349 59.013401 20588.5 71.013496 27961.800781 73.969498 3122.959961 82.4198 2863.52002 87.008904 2497.209961 87.783401 2227.959961 89.0243 66690.703125 101.025002 25110.300781 113.025002 13896.5 119.035004 24087.5 143.035004 5589.180176 150.057007 2349.649902 161.044998 12444.700195 179.056 36455.398438 185.442993 2494.949951 213.992996 2527.350098 244.729004 2404.620117 256.226013 2170.949951 341.108002 64979.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010102784 PEPMASS=218.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=O-succinyl-L-homoserine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 INCHIAUX=GNISQJGXJIDKDJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102784 SCANS=350 52.548801 1921.369995 62.205299 1931.890015 72.045303 3325.929932 73.029404 12838.799805 81.390503 2503.830078 82.0299 8258.879883 94.0308 2066.02002 98.024803 16927.400391 100.040001 40891.300781 102.007004 2035.51001 110.125 1853.699951 117.018997 52390.800781 118.051003 120110.0 136.253998 2721.050049 156.067001 12793.299805 192.242004 2953.469971 200.057007 38676.101562 206.822998 2459.949951 212.819 2389.550049 END IONS BEGIN IONS TITLE=CCMSLIB00010102785 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,3-Dihydroxybenzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(O)c1O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102785 SCANS=351 81.034302 1580760.0 82.431801 793714.0 108.022003 7432430.0 109.029999 421308992.0 153.018997 279851008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102786 PEPMASS=189.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=14289-34-0 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 INCHIAUX=GMKMEZVLHJARHF-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102786 SCANS=352 59.013302 4684.620117 66.759499 2734.340088 67.900101 2903.610107 72.008797 63935.800781 72.044998 6658.0 74.024498 4679.870117 74.916397 2918.959961 79.886299 2697.570068 81.506104 3697.0 83.050201 3049.850098 94.779198 2907.100098 98.060898 3334.47998 109.077003 5118.0 110.060997 12547.200195 111.044998 86456.398438 126.056 72842.203125 127.040001 5892.609863 127.087997 63236.398438 128.072006 453324.0 136.242996 3513.189941 145.098007 32844.398438 171.031006 6101.0 171.078003 176037.0 172.061996 38845.699219 189.087997 750243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102787 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102787 SCANS=353 71.013397 5299480.0 71.049896 2197550.0 73.986702 343650.0 86.090401 259217.0 88.040199 57751200.0 88.6642 257101.0 92.419098 370366.0 95.589699 248831.0 99.045303 483381.0 100.171997 256866.0 104.332001 327349.0 106.447998 247289.0 116.035004 370193.0 116.071999 492305.0 118.707001 397105.0 129.054993 289155.0 146.082001 27280200.0 185.475998 340112.0 218.102997 20737700.0 219.617004 283575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102788 PEPMASS=437.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102788 SCANS=354 56.8871 18030.400391 66.133499 19300.699219 71.723297 19197.900391 82.440598 22585.199219 85.013298 18423.099609 88.040199 248302.0 92.4179 18718.099609 146.082993 86831.0 180.815002 18936.0 208.593002 32990.699219 208.617004 79052.898438 218.102997 686520.0 242.455002 19708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102789 PEPMASS=170.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102789 SCANS=355 56.723301 1832.77002 71.049599 1893.530029 82.416 2496.840088 86.333702 2054.47998 89.733398 2165.879883 126.093002 3419.649902 134.046997 152590.0 151.988998 1961.939941 155.143005 2167.060059 END IONS BEGIN IONS TITLE=CCMSLIB00010102790 PEPMASS=134.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102790 SCANS=356 58.1063 1699.130005 63.010502 1703.949951 74.654503 1925.400024 80.959702 3568.350098 80.964996 102617.0 83.518303 1873.420044 92.0252 11653.0 92.399902 1955.650024 107.036003 60928.800781 116.920998 29803.099609 133.992004 10795.5 134.046997 326077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102791 PEPMASS=178.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=S-Carboxymethyl-L-cysteine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CSCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102791 SCANS=357 51.664101 2080.98999 51.966301 1960.939941 70.039299 2050.350098 74.006699 3143.449951 82.442902 2467.620117 86.024498 8999.5 90.985802 635087.0 104.336998 2157.649902 116.016998 16037.799805 118.718002 2555.909912 136.279007 2603.439941 139.391998 2092.639893 178.018005 11531.299805 END IONS BEGIN IONS TITLE=CCMSLIB00010102792 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxyphenylacetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cccc(O)c1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102792 SCANS=358 65.039398 111684.0 66.762703 16688.800781 79.0186 23612.199219 79.055099 34945.5 81.034401 62853.800781 83.050102 74921.703125 92.413597 17508.099609 93.027802 29046.0 93.0345 736681.0 95.013802 34604.5 95.050102 61203.601562 104.325996 16601.0 107.050003 2183230.0 108.021004 177276.0 109.028999 104990.0 111.045998 28810.599609 118.697998 18013.199219 121.029999 820434.0 122.037003 18479.900391 124.418999 16596.0 135.606003 14476.900391 141.207001 14397.599609 151.026001 235172.0 151.041 64693.398438 151.059006 32994.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010102793 PEPMASS=303.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxyphenylacetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cccc(O)c1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102793 SCANS=359 55.6922 4094.860107 56.454899 3374.080078 69.445297 3884.840088 73.980904 5244.620117 82.4282 4076.050049 136.257996 4463.259766 138.037994 4336.819824 191.533997 4469.310059 200.875 3572.620117 284.919006 4521.609863 END IONS BEGIN IONS TITLE=CCMSLIB00010102794 PEPMASS=102.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminoisobutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(N)C(=O)O INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102794 SCANS=360 51.862598 26474.5 66.775703 26585.400391 73.304703 28291.800781 82.437401 32270.300781 85.0224 26372.800781 92.422501 28134.800781 102.056 4836170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102795 PEPMASS=386.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dCDP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(O)n1 INCHI=InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=FTDHDKPUHBLBTL-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102795 SCANS=361 50.550598 1953.050049 52.9324 2240.139893 58.453999 2163.22998 73.967903 2247.72998 73.973198 2124.280029 76.357498 2103.860107 78.068703 2269.570068 78.958702 116833.0 87.960297 2100.659912 92.398903 4081.02002 96.969704 4704.640137 104.306999 3943.649902 136.244003 2405.77002 158.925003 69934.5 166.054001 10316.700195 256.962006 11206.700195 274.972992 12558.799805 278.796997 2607.320068 368.003998 18596.300781 386.015991 177356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102796 PEPMASS=88.0404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=sarcosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNCC(=O)O INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102796 SCANS=362 66.762199 19507.599609 67.069 19254.0 88.040199 1867530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102797 PEPMASS=114.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MALEAMIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)/C=C\C(=O)O INCHI=InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- INCHIAUX=FSQQTNAZHBEJLS-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102797 SCANS=363 53.639 1839.77002 70.029503 70659.796875 71.789101 1816.25 82.424004 2403.790039 83.422699 2152.620117 94.282204 2113.919922 104.308998 2356.97998 113.926003 2379.439941 114.018997 3974.610107 END IONS BEGIN IONS TITLE=CCMSLIB00010102798 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-HYDROXYBENZOIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)cc1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102798 SCANS=364 56.3564 461723.0 92.405098 519057.0 93.034401 215892992.0 99.807297 435977.0 118.689003 516348.0 137.024002 16411100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102799 PEPMASS=159.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Oxoadipic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)C(=O)O INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102799 SCANS=365 51.003101 37645.0 59.0135 11918600.0 67.759697 39700.898438 69.034302 57595.199219 71.013802 187293.0 71.050301 41637.699219 87.008698 297318.0 87.045097 1577820.0 93.221199 37074.101562 97.029602 441348.0 115.040001 4432210.0 156.975998 41463.300781 159.029999 1432050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102800 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=erythraric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)[C@@H](O)C(=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+ INCHIAUX=FEWJPZIEWOKRBE-XIXRPRMCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102800 SCANS=366 56.552898 39205.5 58.005402 53227.800781 59.013401 1020340.0 59.384701 36952.101562 59.441898 33646.0 72.992996 3049230.0 75.0084 64263.898438 80.0896 33075.5 87.008797 4264740.0 92.867798 37216.699219 103.003998 789040.0 104.319 41489.699219 105.019997 443525.0 117.149002 38926.601562 122.733002 37099.5 130.998993 196780.0 136.244995 38725.601562 149.009003 2287440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102801 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=147-71-7 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 INCHIAUX=FEWJPZIEWOKRBE-LWMBPPNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102801 SCANS=367 58.005501 93113.703125 59.0135 1000930.0 66.762703 53401.398438 72.992897 4307860.0 73.976196 50647.898438 74.379402 68929.296875 75.008499 74011.796875 85.643501 44687.5 87.008698 6256040.0 95.722298 49081.101562 103.003998 924724.0 105.018997 458428.0 105.753998 49844.0 117.817001 44712.800781 130.998993 232251.0 141.867004 44551.800781 149.009003 3777160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102802 PEPMASS=184.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=147-71-7 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 INCHIAUX=FEWJPZIEWOKRBE-LWMBPPNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102802 SCANS=368 50.4459 2127.939941 59.013401 4796.160156 78.9589 436268.0 96.969597 201537.0 103.040001 28341.5 104.316002 2735.389893 147.061996 1802.619995 166.975998 12635.200195 184.985992 56321.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010102803 PEPMASS=135.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hypoxanthine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102803 SCANS=369 65.014099 1037610.0 66.0093 280209.0 68.760696 141934.0 70.6063 133179.0 73.334297 148220.0 75.666603 133793.0 79.0317 129990.0 92.025299 37665900.0 104.329002 159989.0 107.037003 182907.0 129.300003 155761.0 133.016006 352579.0 134.895004 548340.0 135.031006 41312500.0 136.264999 180513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102804 PEPMASS=204.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102804 SCANS=370 92.405502 952356.0 104.320999 1133570.0 116.051003 12554800.0 118.697998 818154.0 159.031998 1634450.0 160.039993 338171008.0 175.026001 1427610.0 200.938995 779053.0 204.029999 61807500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102805 PEPMASS=451.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Nitro-L-tyrosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102805 SCANS=371 54.771 5408.580078 104.316002 7826.52002 107.500999 6168.310059 158.018997 7656.259766 163.052002 41092.300781 181.061996 7319.609863 208.772003 11361.0 208.792999 29709.300781 223.020996 6530.180176 225.052002 145970.0 251.585999 7081.839844 379.11499 7023.290039 385.524994 5772.930176 END IONS BEGIN IONS TITLE=CCMSLIB00010102806 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Nitro-L-tyrosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102806 SCANS=372 59.977001 118764.0 73.974998 170165.0 92.403702 140707.0 108.022003 245293.0 118.028999 196406.0 118.684998 148675.0 119.050003 1629200.0 121.029999 152224.0 122.037003 194575.0 134.037003 581701.0 134.061005 2028220.0 135.031006 159922.0 136.039993 3415700.0 138.020004 647136.0 148.041 264819.0 150.054993 188537.0 151.026993 2139860.0 163.050995 15030500.0 164.035004 4649790.0 164.059006 137151.0 172.776993 127742.0 180.054001 177415.0 181.061996 5955670.0 183.018005 1370910.0 208.024994 292366.0 225.052002 6589450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102807 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-mannitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102807 SCANS=373 55.2318 36485.601562 56.381199 32618.0 57.034 65874.5 58.005402 208797.0 59.013401 1785300.0 66.769699 34881.398438 67.886703 33872.800781 71.013496 3023460.0 72.992699 164868.0 73.029198 590336.0 75.008499 31534.099609 83.013603 278779.0 85.029297 804097.0 87.008499 173097.0 89.0243 3847480.0 97.029099 161926.0 99.008698 40370.101562 101.024002 3986580.0 104.328003 36803.199219 113.025002 449016.0 115.040001 183251.0 119.035004 687301.0 131.035004 298273.0 149.046005 174078.0 149.292007 33474.300781 161.046005 44026.898438 163.061005 1025550.0 167.057007 35001.898438 181.072006 4042520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102808 PEPMASS=217.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-mannitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102808 SCANS=374 59.013401 921616.0 78.791901 8488.019531 92.411301 11842.599609 103.007004 8735.959961 104.325996 12002.599609 111.632004 8725.639648 132.983002 10088.099609 134.186005 10950.599609 158.029999 11580.200195 169.847 10695.0 174.975998 18719.300781 174.992996 442419.0 181.072006 96471.796875 211.166 18093.699219 217.003006 456565.0 217.026001 20380.5 217.046005 13309.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102809 PEPMASS=217.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Sorbitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102809 SCANS=375 53.1092 24047.900391 73.975899 28193.5 75.209099 24520.199219 82.425598 25691.900391 92.4105 26309.5 97.259697 26549.699219 101.064003 21741.800781 104.319 21772.900391 112.065002 25071.800781 181.072006 269144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102810 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=galactitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102810 SCANS=376 50.153801 74245.398438 55.0182 106638.0 57.034 137310.0 58.005402 285465.0 59.013302 2613050.0 62.9771 62887.800781 69.033997 69324.0 71.013496 5510100.0 72.992699 137679.0 73.029198 1029040.0 73.977501 98946.898438 75.782799 69539.398438 83.013702 719882.0 85.029297 1329660.0 87.0084 147196.0 89.0242 6441570.0 92.410896 72624.296875 97.029297 290979.0 98.445801 70200.296875 99.008102 84142.601562 101.024002 12533100.0 113.024002 1033550.0 114.612999 69185.398438 115.040001 403024.0 119.035004 2542460.0 127.745003 74319.601562 131.035004 470777.0 133.281998 64192.0 149.044998 443586.0 161.046005 172310.0 163.061005 2029080.0 181.072006 9768480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102811 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Sorbitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102811 SCANS=377 57.034199 18333.400391 58.005501 83497.101562 59.013302 867563.0 69.034103 28624.800781 71.013496 1588180.0 72.992599 90301.101562 73.029099 566430.0 75.008301 19303.300781 83.013603 89529.796875 85.029297 320918.0 87.008499 100351.0 89.0242 1876480.0 89.860001 17859.199219 90.038696 16108.900391 91.0401 28472.400391 97.029297 136765.0 101.024002 1695190.0 104.321999 26315.300781 113.024002 230452.0 115.040001 140083.0 119.035004 387591.0 121.051003 29198.099609 131.035004 105799.0 142.563995 18691.199219 149.044998 74492.5 161.046005 35697.800781 163.061005 213176.0 181.072006 2797110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102812 PEPMASS=491.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102812 SCANS=378 51.342999 54492.601562 52.930401 73645.703125 59.564999 55104.800781 61.908901 56239.601562 73.594002 59778.699219 73.981201 62429.800781 74.024696 79774.101562 88.546501 61145.898438 92.410301 65890.601562 187.759003 77766.703125 203.082993 137183.0 211.947006 126279.0 245.093994 1414140.0 349.816986 67723.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102813 PEPMASS=217.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=galactitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102813 SCANS=379 51.796101 10380.0 59.013401 312201.0 59.016499 10892.700195 62.2896 8602.379883 82.431702 8987.759766 139.5 9134.339844 140.343002 8510.280273 174.992004 130812.0 181.070999 86866.5 190.75 8495.650391 217.003006 138411.0 217.048004 16912.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010102814 PEPMASS=245.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102814 SCANS=380 51.140598 414130.0 58.0294 3186500.0 65.742699 394404.0 67.439796 387158.0 69.057098 413780.0 70.0261 481222.0 70.029701 7712440.0 74.024597 26381300.0 82.421799 679107.0 87.788101 387119.0 98.024902 4529910.0 101.972 423786.0 104.315002 422502.0 116.036003 18246700.0 116.050003 5176350.0 142.067001 655251.0 159.093002 754942.0 172.615997 422154.0 183.093002 426328.0 201.104996 4572090.0 203.082993 49040800.0 209.337997 425214.0 211.261993 610238.0 211.281006 926457.0 245.093994 51925500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102815 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-glucaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102815 SCANS=381 52.890701 27437.0 57.0341 373897.0 59.013401 369010.0 62.301498 26630.099609 63.487801 31339.099609 68.997902 58257.800781 71.013702 518748.0 72.992897 171921.0 73.028999 43793.0 75.0084 184115.0 79.547501 33913.101562 83.014099 53515.300781 83.689903 35245.398438 84.0214 187810.0 85.029404 6088070.0 86.237198 29322.699219 87.008499 150590.0 89.0243 496038.0 97.815201 34046.0 101.025002 43911.300781 103.003998 144575.0 104.32 35208.800781 111.009003 289095.0 115.002998 64911.5 116.917999 40033.601562 118.695 32967.199219 119.217003 29548.699219 129.018997 562699.0 133.014008 631308.0 147.029999 314785.0 173.007996 155566.0 191.020004 1837260.0 209.029999 1744070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102816 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=galactaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- INCHIAUX=DSLZVSRJTYRBFB-DUHBMQHGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102816 SCANS=382 51.708401 16018.599609 54.313499 13012.400391 57.0341 186201.0 59.013302 158028.0 60.5532 18493.099609 68.997704 23415.5 71.013496 238344.0 72.992798 37725.0 75.0084 24102.300781 83.013397 30630.599609 84.0215 101091.0 85.029297 2586190.0 87.008797 36642.5 89.0243 270119.0 98.908096 15463.099609 103.002998 76004.601562 121.222 14726.099609 129.018997 149337.0 133.014008 414123.0 141.944 16496.5 147.029999 96374.101562 185.479004 17070.0 191.020004 386338.0 205.537994 16102.900391 209.029999 1081970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102817 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102817 SCANS=383 66.034698 1547520.0 82.029602 2701880.0 86.691002 295821.0 96.0457 307772.0 110.025002 25643500.0 111.019997 1781710.0 117.262001 239696.0 122.025002 1407360.0 124.040001 546747.0 140.035004 3144830.0 152.035004 6316480.0 153.031006 2721230.0 189.778 324148.0 200.057007 15041800.0 212.619995 333756.0 243.061996 11577600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102818 PEPMASS=487.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102818 SCANS=384 61.387001 32058.400391 68.798798 29135.199219 73.963402 39461.199219 108.975998 35495.0 110.025002 459647.0 111.019997 68457.101562 118.664001 34519.398438 136.225998 47264.398438 152.035004 47672.101562 153.029007 47553.800781 153.912003 37737.699219 164.268997 37134.300781 200.056 195311.0 243.061996 1861960.0 276.705994 41134.199219 449.94101 34435.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010102819 PEPMASS=279.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102819 SCANS=385 63.1064 11482.900391 82.406197 10687.0 89.469498 10357.0 92.386101 12383.700195 104.294998 10806.700195 110.025002 47372.5 111.019997 109485.0 128.082993 11583.0 129.645996 9219.679688 200.057007 21040.300781 210.673004 22322.400391 243.061996 282932.0 279.039001 46527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102820 PEPMASS=303.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102820 SCANS=386 57.5229 5273.509766 59.338299 6156.509766 72.861702 6380.810059 104.296997 7526.169922 118.668999 6710.879883 169.106995 5929.47998 181.225006 7009.959961 210.244995 6124.859863 240.632996 5774.77002 END IONS BEGIN IONS TITLE=CCMSLIB00010102821 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102821 SCANS=387 72.992798 52334.5 81.568298 2844.659912 123.044998 11545.400391 127.932999 3316.300049 133.029999 15062.0 135.044998 43675.300781 142.031006 3326.189941 143.888 2575.25 161.024994 657225.0 162.028 6140.299805 179.035004 75493.898438 197.046005 195069.0 223.024994 3051.570068 262.502014 2909.719971 359.076996 108853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102822 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=melibiose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 INCHIAUX=DLRVVLDZNNYCBX-ABXHMFFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102822 SCANS=388 50.4842 2134.5 59.013302 9165.730469 71.013397 12862.099609 73.9767 3066.51001 82.322403 2086.449951 88.842003 2179.01001 89.024101 27710.400391 92.405899 2692.060059 101.024002 16306.200195 104.317001 2378.280029 113.025002 7265.660156 119.035004 9132.620117 122.652 2441.159912 158.024994 2481.040039 161.044998 4431.25 178.654007 2116.469971 179.056 24266.099609 221.067001 23385.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010102823 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=melibiose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 INCHIAUX=DLRVVLDZNNYCBX-ABXHMFFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102823 SCANS=389 52.3587 4386.5 59.013302 23076.599609 66.763397 3682.77002 71.013496 23285.199219 80.134903 3904.800049 89.0242 65166.5 101.024002 39593.898438 111.285004 3575.320068 113.024002 17487.900391 119.035004 21535.900391 128.632996 4285.129883 143.033997 5934.799805 156.852005 3883.610107 161.046005 25049.099609 167.856995 3838.419922 179.056 194864.0 219.306 3906.929932 221.065994 58891.601562 274.40799 4364.560059 278.278015 4018.939941 341.108002 16583.300781 377.084991 140564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102824 PEPMASS=323.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Uridine 5'-monophosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DJJCXFVJDGTHFX-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102824 SCANS=390 78.9589 3139710.0 96.969498 2032320.0 101.324997 25953.5 111.019997 400527.0 117.186996 25936.400391 130.927994 27331.5 138.981003 206103.0 150.979996 210379.0 192.990005 52404.300781 211.001007 490968.0 212.802002 37427.101562 280.02301 332239.0 323.028992 4483340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102825 PEPMASS=74.0247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glycine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)O INCHI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) INCHIAUX=DHMQDGOQFOQNFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102825 SCANS=391 55.523602 8697.030273 56.1394 7032.5 63.168098 7325.5 74.024597 1922380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102826 PEPMASS=171.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=beta-Glycerophosphoric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC(CO)CO INCHI=InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) INCHIAUX=DHCLVCXQIBBOPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102826 SCANS=392 54.543598 5958.189941 70.813499 6854.779785 73.973297 7419.129883 78.9589 4497530.0 92.400002 7226.959961 96.969704 166588.0 104.311996 9019.799805 127.075996 7953.72998 130.182999 7545.859863 152.996002 26685.699219 171.007004 879143.0 171.102997 14040.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010102827 PEPMASS=112.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=creatinine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(O)=NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102827 SCANS=393 56.013599 180007.0 58.029099 230792.0 69.009201 314087.0 71.807701 149120.0 79.017403 156977.0 82.43 230274.0 112.052002 63008700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102828 PEPMASS=363.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-Xanthylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102828 SCANS=394 66.219902 4371.410156 78.958801 220427.0 82.4217 6045.040039 86.394699 4593.209961 96.969597 244336.0 136.244995 4800.620117 150.979996 8307.299805 151.026001 270360.0 166.466995 4974.189941 203.720993 4440.669922 211.001007 437812.0 211.832001 10529.299805 247.153 5426.140137 363.035004 672676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102829 PEPMASS=410.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dADP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1 INCHI=InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHIAUX=DAEAPNUQQAICNR-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102829 SCANS=395 78.958801 217898.0 82.424202 2821.909912 83.969299 2498.47998 92.403 2779.090088 96.969597 16440.699219 134.046997 5867.589844 136.246994 3691.350098 150.654999 2537.300049 158.910004 4846.5 158.925003 145056.0 176.936005 9231.280273 176.996002 5991.370117 195.738007 2696.719971 209.604996 7302.22998 214.014999 3700.590088 256.962006 18100.400391 274.972992 38056.601562 275.003998 3831.23999 328.834991 2566.27002 392.016998 33926.0 398.65799 2441.929932 410.028015 336371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102830 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=sucrose CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102830 SCANS=396 54.202202 2241.550049 59.176899 2164.72998 67.200798 2020.790039 89.024002 2606.290039 152.425995 2261.23999 341.108002 12151.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010102831 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=sucrose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102831 SCANS=397 53.586399 5115.689941 60.299198 4417.970215 75.372803 4477.160156 76.707497 4318.370117 78.562302 5158.310059 89.024498 9436.839844 92.4151 4695.47998 118.702003 5106.319824 119.035004 4873.959961 127.513 5677.470215 166.022003 5086.080078 179.056 18431.699219 195.298004 4575.069824 197.210007 4847.049805 215.009995 5879.799805 215.033005 26798.099609 218.725998 5684.180176 221.550003 4562.740234 341.108002 151770.0 377.085999 232568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102832 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=sucrose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102832 SCANS=398 59.013302 771983.0 63.8106 27781.599609 66.934196 25830.699219 71.013397 748083.0 72.9925 26988.099609 74.062599 27158.300781 80.826401 25657.199219 84.896896 29598.800781 85.028801 45698.0 87.0084 63060.898438 89.0242 1679690.0 92.413101 34707.199219 101.024002 515739.0 104.322998 33489.601562 113.025002 429660.0 119.035004 652990.0 125.168999 36359.601562 131.035004 60295.199219 143.035004 228448.0 146.470001 28313.900391 149.044998 45791.699219 161.044998 362344.0 179.056 1278370.0 208.876999 154153.0 250.080994 29724.900391 341.108002 2409880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102833 PEPMASS=130.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102833 SCANS=399 50.488098 3037.080078 55.181599 2847.919922 56.8815 2537.02002 75.9076 3222.129883 82.433502 3145.040039 88.040298 391618.0 92.415497 4140.870117 104.327003 4779.089844 END IONS BEGIN IONS TITLE=CCMSLIB00010102834 PEPMASS=451.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Carnosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102834 SCANS=400 50.115501 2254.939941 60.000999 2205.360107 65.759903 2351.800049 66.745201 3778.090088 118.661003 3197.399902 122.305 2404.379883 136.606003 2501.560059 154.061996 2978.629883 185.403 2894.48999 225.100006 15360.200195 282.178009 2669.050049 END IONS BEGIN IONS TITLE=CCMSLIB00010102835 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102835 SCANS=401 68.1063 3868.199951 72.008797 362637.0 92.405502 5317.77002 101.350998 4100.830078 103.056 5456.140137 117.334 4111.549805 118.686996 7159.180176 119.050003 27500.900391 147.044998 1148570.0 149.341995 4003.080078 151.824997 4260.790039 163.839996 226232.0 164.035995 24102.900391 164.072006 669409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102836 PEPMASS=226.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102836 SCANS=402 60.559799 201915.0 66.034599 1326260.0 66.677803 182590.0 93.045898 23622300.0 104.32 293016.0 110.036003 231155.0 120.988998 225020.0 135.057007 2962430.0 136.052002 398293.0 136.255005 193902.0 183.078003 212497.0 210.240997 175565.0 215.757996 179394.0 226.084 1867680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102837 PEPMASS=286.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102837 SCANS=403 59.010601 24314.599609 59.013401 194315.0 68.355904 23362.900391 70.135002 22326.900391 92.401703 26298.099609 93.045898 112398.0 95.004402 23735.099609 97.700104 29469.0 117.899002 23735.599609 166.054993 1355840.0 171.358002 25028.199219 214.451004 34546.0 226.084 305550.0 257.837006 31059.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010102838 PEPMASS=132.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1783-96-6 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102838 SCANS=404 70.029404 100750.0 71.013496 2656060.0 72.008797 408760.0 74.824898 74560.796875 80.380699 79616.203125 82.417999 104666.0 88.040199 16566300.0 92.400398 146109.0 104.314003 126411.0 108.765999 83641.0 114.019997 813716.0 115.003998 4254270.0 132.029999 4742870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102839 PEPMASS=132.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=56-84-8 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102839 SCANS=405 56.485901 66837.398438 56.740299 55282.300781 59.013302 54595.601562 70.029404 64370.300781 71.013603 2140600.0 72.008698 317084.0 82.430099 69463.203125 88.040298 14317700.0 92.412102 68556.0 98.209702 60013.398438 104.322998 80251.296875 114.019997 680535.0 114.994003 100387.0 115.003998 3725030.0 132.029999 3764080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102840 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=T9EAH8NHTC CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc([C@H](O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 INCHIAUX=CGQCWMIAEPEHNQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102840 SCANS=406 55.028 315237.0 66.937897 306543.0 92.415802 292858.0 107.241997 296849.0 127.008003 321032.0 136.016006 404680.0 136.266006 343035.0 137.024002 67595696.0 151.039993 438646.0 153.056 505437.0 197.046005 19240200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102841 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=T9EAH8NHTC CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc([C@H](O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 INCHIAUX=CGQCWMIAEPEHNQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102841 SCANS=407 66.774597 6866.029785 75.445297 7255.580078 87.688004 6404.879883 111.439003 7610.97998 137.024994 9771.679688 197.046005 65324.5 211.350006 6656.080078 213.947998 10542.299805 233.988007 6774.220215 359.084991 7865.689941 END IONS BEGIN IONS TITLE=CCMSLIB00010102842 PEPMASS=215.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myo-inositol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1C(O)C(O)C(O)C(O)C1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H INCHIAUX=CDAISMWEOUEBRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102842 SCANS=408 85.974197 2331.860107 91.765404 2042.849976 104.334 2405.899902 115.032997 2081.25 116.051003 1986.329956 125.837997 1840.130005 140.932007 1851.319946 160.884995 2133.840088 185.660004 2075.350098 214.912994 3304.209961 END IONS BEGIN IONS TITLE=CCMSLIB00010102843 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myo-inositol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1C(O)C(O)C(O)C(O)C1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H INCHIAUX=CDAISMWEOUEBRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102843 SCANS=409 51.227699 27188.0 54.017601 22085.599609 57.0341 48748.699219 59.013302 298549.0 69.034103 145895.0 71.013603 595165.0 73.029198 254449.0 75.008499 43973.398438 81.034401 35398.300781 82.431702 30965.099609 83.013702 201570.0 85.029404 684181.0 87.008598 3397790.0 89.024399 177357.0 92.410004 23154.800781 95.013901 39038.101562 97.029503 283434.0 99.008797 796370.0 101.024002 439156.0 102.008003 25465.900391 105.018997 36987.800781 113.025002 195191.0 117.018997 913543.0 118.421997 21959.400391 118.702003 27912.599609 125.024002 569359.0 126.670998 24530.800781 129.018997 140048.0 141.018997 413926.0 148.602005 25158.599609 159.029999 311777.0 161.046005 3082300.0 177.041 201088.0 179.056 3910090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102844 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myo-inositol CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1C(O)C(O)C(O)C(O)C1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H INCHIAUX=CDAISMWEOUEBRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102844 SCANS=410 59.013401 208626.0 63.406898 6740.52002 73.9925 9433.660156 82.441299 9023.200195 84.699303 7442.240234 87.0084 14921.400391 93.076401 7783.180176 104.337997 8789.669922 112.063004 7462.169922 136.274994 8951.660156 161.046005 32329.800781 179.056 352056.0 210.975998 15236.799805 END IONS BEGIN IONS TITLE=CCMSLIB00010102845 PEPMASS=89.0244 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myo-inositol CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1C(O)C(O)C(O)C(O)C1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H INCHIAUX=CDAISMWEOUEBRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102845 SCANS=411 55.236599 1812.599976 60.185799 1683.689941 86.121201 2190.929932 89.0243 58518.898438 89.0438 2458.370117 END IONS BEGIN IONS TITLE=CCMSLIB00010102846 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102846 SCANS=412 55.832802 7762.839844 66.766403 8023.709961 76.588699 7018.390137 79.239197 6503.069824 129.906006 6765.299805 164.072006 7713.799805 178.837997 7083.450195 206.082993 60795.800781 232.416 8000.600098 359.05899 8105.97998 END IONS BEGIN IONS TITLE=CCMSLIB00010102847 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102847 SCANS=413 50.881901 606010.0 53.572899 441945.0 58.029301 17970900.0 70.029404 9620390.0 72.008904 857910.0 82.430397 514107.0 91.055 3357710.0 112.453003 504608.0 119.316002 473730.0 147.031998 888167.0 147.044998 19957600.0 153.707001 421433.0 162.091995 881822.0 164.072006 78754600.0 187.966003 437988.0 206.082001 33621200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102848 PEPMASS=184.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dl-O-Phosphoserine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102848 SCANS=414 76.420502 3624.389893 78.9589 512010.0 96.969704 1860400.0 104.317001 4540.419922 143.524994 4221.620117 154.593002 4283.169922 172.556 4291.930176 184.001999 45896.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010102849 PEPMASS=184.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=O-phospho-L-serine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 INCHIAUX=BZQFBWGGLXLEPQ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102849 SCANS=415 57.262699 3004.610107 63.115299 2683.389893 68.306702 2792.620117 73.976601 3109.02002 78.958801 375682.0 82.423599 3666.679932 84.214401 3119.459961 92.404099 3602.429932 96.969597 1255130.0 108.169998 2975.810059 136.251999 4161.939941 165.990997 4120.689941 184.001007 27926.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010102850 PEPMASS=423.571 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methylcrotonyl-CoA CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O INCHI=InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1 INCHIAUX=BXIPALATIYNHJN-TVCSPYKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102850 SCANS=416 67.386299 2449.419922 73.981003 2839.929932 78.958801 253136.0 84.401001 2654.320068 96.969704 12801.0 104.515999 2493.600098 134.046997 74441.898438 138.024002 2773.550049 154.785004 2390.320068 158.022995 3175.620117 158.925003 18043.199219 211.001007 5969.470215 212.988007 4176.660156 272.958008 5904.600098 315.023987 36047.199219 315.588013 2566.320068 339.078003 11322.599609 357.088989 9561.740234 382.549988 116090.0 408.010986 4317.620117 423.571014 50605.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010102851 PEPMASS=425.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indoxyl sulfate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=S(=O)(O)Oc1c[nH]c2ccccc12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102851 SCANS=417 79.957298 35464.300781 80.965103 69424.101562 89.711502 5832.75 92.403297 7591.799805 92.409103 8138.899902 97.872704 5812.109863 104.314003 8285.660156 139.862 5921.0 173.468002 6302.629883 209.367996 6275.629883 212.001999 515106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102852 PEPMASS=212.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indoxyl sulfate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=S(=O)(O)Oc1c[nH]c2ccccc12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102852 SCANS=418 50.484001 454149.0 52.124401 485417.0 52.823502 444408.0 59.887402 501909.0 63.4478 505346.0 67.563904 505626.0 67.990997 467729.0 71.818703 566542.0 73.9814 539345.0 79.957298 54594100.0 80.965103 58096900.0 92.050598 1230010.0 92.4151 542638.0 94.806099 462116.0 118.695999 524490.0 121.417 444204.0 131.037994 655972.0 132.046005 15579200.0 172.539001 503660.0 210.623993 1131340.0 212.001999 83621200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102853 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-HYDROXYISOBUTYRIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C(=O)O INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102853 SCANS=419 57.0341 3035440.0 59.013401 114402.0 64.760201 21085.699219 66.761299 20147.800781 73.970398 21557.0 80.374298 19868.5 82.418701 22751.300781 85.029404 88531.203125 92.401703 27939.800781 92.412903 20472.5 103.040001 2245280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102854 PEPMASS=102.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-aminobutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(=O)O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102854 SCANS=420 58.619099 2425.350098 73.973503 4033.580078 84.045303 23173.0 86.862801 2417.0 87.5242 2418.149902 92.403702 2707.449951 102.056 176112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102855 PEPMASS=116.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glycocyamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCC(=O)O INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102855 SCANS=421 52.060001 1772.579956 55.0298 11365.700195 74.024597 298273.0 92.399597 2280.889893 104.314003 2150.459961 114.394997 2454.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010102856 PEPMASS=138.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102856 SCANS=422 58.420399 32278.599609 63.851601 37243.199219 72.015999 34141.800781 72.089798 31624.0 72.524002 32735.5 92.416702 40436.601562 92.664398 34601.398438 93.814796 34669.199219 94.029701 15148900.0 104.330002 44206.199219 108.817001 43621.5 138.018997 837652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102857 PEPMASS=133.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-malic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C[C@@H](O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=BJEPYKJPYRNKOW-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102857 SCANS=423 50.494598 11221.400391 59.013199 18073.300781 71.013496 1372560.0 72.992798 345176.0 87.008598 27970.5 89.0243 175774.0 92.4011 13208.700195 104.314003 18253.800781 115.003998 2252310.0 132.867996 180242.0 133.014008 600720.0 133.026001 13459.299805 END IONS BEGIN IONS TITLE=CCMSLIB00010102858 PEPMASS=275.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-phosphogluconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 INCHIAUX=BIRSGZKFKXLSJQ-SQOUGZDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102858 SCANS=424 58.752102 6708.959961 66.762398 6433.0 71.013199 15324.200195 77.403999 6489.669922 78.958801 461536.0 82.4245 6287.689941 85.029198 6187.0 96.969597 1209220.0 99.008698 14019.700195 104.315002 7383.200195 118.689003 6476.0 129.018997 72708.601562 136.25 6631.220215 177.039993 128710.0 195.050003 28205.099609 196.893997 26706.599609 199.001999 21918.400391 209.873993 12953.400391 224.921997 6517.259766 241.848999 7575.890137 256.872009 9394.169922 257.006012 110861.0 274.881989 8545.959961 275.016998 709879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102859 PEPMASS=815.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102859 SCANS=425 79.123497 34327.601562 92.418701 41567.101562 92.622704 40063.199219 95.507599 34327.898438 97.9207 30782.599609 100.419998 31648.599609 101.908997 31032.699219 118.704002 39927.398438 210.910004 68339.398438 214.237 36529.398438 363.290985 59345.699219 407.279999 10922500.0 494.144989 32240.400391 687.567017 42582.5 815.414001 43475.398438 815.570984 795636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102860 PEPMASS=407.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102860 SCANS=426 56.0625 95482.703125 58.991199 87730.0 59.563499 97873.703125 68.906502 89987.296875 73.983902 122014.0 144.25 103673.0 158.039001 141397.0 160.132996 122202.0 246.350998 108169.0 251.354996 103193.0 267.088013 104754.0 289.220001 190767.0 325.253998 132241.0 343.264008 1001900.0 345.281006 220277.0 363.290985 620820.0 395.769989 110308.0 407.281006 34821500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102861 PEPMASS=443.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102861 SCANS=427 50.424599 2324.669922 56.5299 2672.179932 58.790901 2374.600098 60.226898 2133.600098 65.394402 2149.48999 111.514 2532.070068 114.720001 2519.149902 158.031998 2991.959961 163.104996 2528.949951 174.472 2558.840088 193.457993 2381.469971 214.733994 3398.360107 288.981995 2809.449951 407.279999 42414.398438 443.192993 3766.0 443.256989 83041.296875 END IONS BEGIN IONS TITLE=CCMSLIB00010102862 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Neuberg ester CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1 INCHIAUX=BGWGXPAPYGQALX-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102862 SCANS=428 60.956299 11896.200195 78.958801 562319.0 82.425301 12081.0 96.969597 2934820.0 101.024002 31529.900391 126.175003 12070.200195 128.716995 13462.400391 138.979996 205681.0 158.026001 15360.200195 158.828995 14372.5 168.990997 186751.0 185.457001 13181.299805 189.212006 12254.599609 199.001007 15474.299805 223.001007 24641.0 259.022003 230152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102863 PEPMASS=187.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=azelaic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102863 SCANS=429 55.7327 306273.0 57.034199 1189860.0 58.185799 306708.0 74.200699 309234.0 81.757599 399607.0 92.405197 360757.0 97.066002 5327520.0 122.931999 321109.0 123.082001 2157370.0 125.097 96254096.0 143.108002 1592210.0 169.087006 4198730.0 187.098007 56456100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102864 PEPMASS=118.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Allothreonine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102864 SCANS=430 72.008797 4194020.0 74.024399 5670940.0 77.343498 50222.300781 82.426003 51951.699219 104.316002 60388.199219 118.051003 1142080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102865 PEPMASS=118.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-threonine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102865 SCANS=431 66.760803 42597.601562 67.847702 43042.898438 72.008797 3864600.0 74.024498 4716160.0 92.070801 49883.398438 112.056999 43152.601562 118.051003 864818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102866 PEPMASS=171.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Glycerol 1-phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H](O)CO INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102866 SCANS=432 62.963799 5853.370117 73.970299 6834.350098 78.958801 4056750.0 90.550903 5810.430176 96.969597 263647.0 104.304001 5496.72998 127.077003 13448.700195 130.869995 5701.839844 152.996002 8144.990234 171.007004 776483.0 171.102005 38157.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010102867 PEPMASS=213.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102867 SCANS=433 51.255501 225697.0 51.875599 230230.0 54.7929 205200.0 66.761398 231147.0 69.504303 215318.0 82.419296 368853.0 85.750999 241107.0 92.402199 344502.0 136.242996 273657.0 169.134995 6422630.0 170.119003 7054390.0 185.378998 229946.0 209.125 1068580.0 213.125 38511700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102868 PEPMASS=427.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102868 SCANS=434 73.970802 25288.900391 74.795403 22733.900391 76.391899 20026.400391 79.957001 181340.0 80.427101 20708.800781 80.964996 352853.0 103.675003 22441.199219 170.119003 23950.599609 174.007996 22454.699219 185.442993 23658.199219 213.125 767117.0 386.959991 24836.800781 406.963013 197922.0 426.967987 1163350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102869 PEPMASS=375.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102869 SCANS=435 63.088902 143643.0 64.658699 139509.0 73.986504 165668.0 83.136902 139509.0 104.330002 263168.0 118.705002 160265.0 191.876007 170238.0 196.160004 167248.0 212.082993 3724340.0 241.072998 1778690.0 243.089005 188508.0 249.565994 210801.0 255.089005 28035800.0 257.104004 230860.0 375.131012 7484060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102870 PEPMASS=751.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102870 SCANS=436 52.6003 11665.400391 57.136398 15275.700195 80.703499 16238.099609 136.270996 14703.900391 210.917999 33173.601562 212.082993 115587.0 241.072998 126092.0 243.089005 16536.699219 255.089005 1203020.0 375.131012 1055000.0 447.71701 17585.099609 554.848022 15036.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010102871 PEPMASS=411.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102871 SCANS=437 56.243801 7544.359863 68.888702 8319.410156 71.721298 8209.070312 88.923798 8924.360352 102.693001 9863.339844 104.330002 11209.5 182.147995 8985.030273 208.643997 46685.699219 212.082993 64407.5 241.072006 19355.099609 255.089005 663172.0 275.778015 10421.299805 302.220001 9952.410156 308.489014 11591.5 375.131012 606562.0 411.106995 146552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102872 PEPMASS=435.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102872 SCANS=438 67.412697 6607.640137 73.255798 6160.089844 74.195297 7154.950195 82.445702 6607.660156 86.586098 8117.410156 102.474998 5822.740234 118.720001 7264.75 149.332001 6739.950195 167.141006 6992.580078 255.089005 226549.0 369.196991 7028.200195 375.131989 9823.849609 END IONS BEGIN IONS TITLE=CCMSLIB00010102873 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-METHYLGLUTARIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=AQYCMVICBNBXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102873 SCANS=439 54.966499 46339.800781 60.557201 63280.101562 73.0289 66290.398438 77.115303 47948.398438 82.426903 63462.300781 83.050102 1925280.0 90.428802 50286.5 93.106697 50867.5 101.060997 13619800.0 102.705002 55657.800781 104.32 68934.0 126.985001 50564.898438 127.040001 725004.0 136.253998 60468.898438 140.744995 52690.101562 145.050995 2120860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102874 PEPMASS=131.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-ornithine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102874 SCANS=440 64.252998 7840.140137 77.304298 6155.879883 83.061302 25351.300781 85.077003 10426.900391 87.0448 26877.699219 87.576103 4959.620117 92.416603 5959.069824 104.329002 6737.149902 113.071999 20994.0 114.056 6615.839844 118.702003 7270.560059 131.082001 1630300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102875 PEPMASS=131.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-ornithine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 INCHIAUX=AHLPHDHHMVZTML-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102875 SCANS=441 74.885902 4585.089844 83.061302 22238.0 85.077003 6864.72998 85.479797 4121.839844 87.045197 32287.5 92.405602 6425.759766 104.317001 6082.700195 113.071999 23926.5 114.056 7554.109863 131.082993 1701020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102876 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102876 SCANS=442 60.553902 74010.898438 66.762299 53702.101562 67.170097 49928.398438 70.165398 41712.300781 92.403297 57608.601562 104.317001 69863.796875 118.934998 49563.699219 130.087006 9336190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102877 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(S)-2-hydroxybutanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](O)C(=O)O INCHI=InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=AFENDNXGAFYKQO-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102877 SCANS=443 50.396198 211851.0 57.034 19719200.0 82.417297 230340.0 85.029198 917909.0 101.025002 330329.0 103.040001 16145000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102878 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glucuronic Acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102878 SCANS=444 51.709801 55178.199219 57.034199 229171.0 59.013401 2067150.0 71.013603 2229370.0 71.408501 59995.300781 72.992897 5109200.0 73.029297 1023610.0 73.972702 94215.898438 75.008499 87368.898438 83.013702 106567.0 85.029404 2388860.0 85.035004 118491.0 87.008698 91278.398438 89.0243 1230700.0 95.013802 467406.0 99.009003 246487.0 101.024002 1734100.0 103.003998 1689690.0 113.014999 144557.0 113.024002 4421380.0 116.607002 65680.796875 129.020004 248136.0 131.035004 568488.0 133.014008 382782.0 157.014999 295386.0 163.024994 107466.0 193.035004 836176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102879 PEPMASS=152.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Cysteinesulfinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CS(=O)O)C(=O)O INCHI=InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 INCHIAUX=ADVPTQAUNPRNPO-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102879 SCANS=445 62.7715 32591.300781 63.962002 55596.699219 66.762802 41554.5 86.024399 43717.5 88.040398 21913300.0 92.406799 39428.300781 118.818001 35174.5 136.255005 37725.101562 149.455002 39058.300781 152.001999 832915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102880 PEPMASS=383.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quinic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102880 SCANS=446 69.114799 2156.330078 85.998901 2234.649902 92.387497 2192.22998 118.667 2549.719971 185.410995 2309.679932 191.056 18778.400391 208.302002 2290.080078 END IONS BEGIN IONS TITLE=CCMSLIB00010102881 PEPMASS=191.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102881 SCANS=447 59.013302 278947.0 70.215401 179033.0 71.013298 334106.0 82.898804 206906.0 85.029198 6496110.0 87.008301 1426830.0 92.387703 244769.0 93.034302 1875830.0 99.044998 254009.0 109.029999 391814.0 111.044998 847609.0 127.040001 2309870.0 136.231995 206210.0 171.029999 697192.0 173.044998 1286700.0 191.056 81545800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102882 PEPMASS=176.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-citrulline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102882 SCANS=448 50.5942 4585.240234 52.817699 5024.790039 70.065697 681788.0 82.417397 4990.100098 86.060501 9736.330078 89.049599 6303.040039 97.076401 10514.299805 113.070999 794960.0 114.055 142187.0 115.086998 235364.0 115.096001 5651.779785 116.061996 5879.450195 116.070999 144965.0 116.972 9200.879883 130.914001 4771.450195 133.097 9254.580078 141.065994 35445.101562 142.050003 10091.200195 159.076004 1346290.0 175.985001 9675.519531 176.102997 43848.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010102883 PEPMASS=116.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-proline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102883 SCANS=449 50.645699 78607.796875 57.259102 81162.398438 58.933102 79574.796875 61.914501 92001.203125 70.065697 58755700.0 71.927498 112871.0 78.278801 74807.203125 82.4207 93941.601562 116.070999 10022300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102884 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-serine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CO)C(=O)O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102884 SCANS=450 60.045101 348339.0 64.928001 2827.23999 65.646004 2042.780029 66.754204 1683.47998 70.029503 10353.0 77.930397 1876.48999 88.039803 46361.398438 99.8022 2023.119995 106.050003 18333.800781 107.033997 2049.370117 END IONS BEGIN IONS TITLE=CCMSLIB00010102885 PEPMASS=150.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-methionine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102885 SCANS=451 56.050201 7533580.0 61.011299 3205460.0 61.0186 40136.300781 73.969299 40576.5 74.0243 375030.0 74.060699 691187.0 74.990601 48817.199219 75.026604 34627.898438 84.044998 220231.0 85.028801 263583.0 87.026703 957369.0 93.429802 36626.199219 102.055 2263440.0 104.053001 8863510.0 104.306 45007.199219 105.000999 46592.699219 105.037003 137860.0 110.561996 34255.199219 123.338997 35126.898438 133.031998 5541930.0 136.240005 48822.601562 150.057999 861272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102886 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-asparagine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C[C@H](N)C(=O)O INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102886 SCANS=452 69.775398 1877.699951 70.029404 13626.5 72.984901 2108.949951 74.0243 249588.0 87.049698 4505.27002 87.055801 133204.0 88.039597 33683.398438 92.399498 2366.030029 92.547798 2129.929932 104.309998 2420.860107 116.033997 35685.300781 118.681 2297.98999 133.061005 19348.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010102887 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102887 SCANS=453 51.8479 253857.0 61.729301 255641.0 64.970596 279496.0 73.967697 296374.0 78.9851 580462.0 79.054901 452525.0 93.070396 688628.0 96.995598 6353560.0 103.055 5378370.0 107.050003 3684080.0 120.081001 203614000.0 127.318001 273997.0 131.048996 8020060.0 148.078995 11025800.0 149.059006 2352390.0 159.764999 282222.0 166.089005 22432900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102888 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102888 SCANS=454 54.621101 48922.199219 55.055302 60446.800781 58.969101 51648.800781 59.432899 56943.699219 61.011299 116368.0 61.040401 856057.0 67.055099 367652.0 69.070801 61993.601562 76.0224 457025.0 79.055 291066.0 81.070602 417251.0 82.029701 237047.0 83.049698 204382.0 85.011398 379839.0 85.065598 58129.300781 91.054604 108995.0 95.086304 82746.101562 97.011299 836012.0 97.040199 5275800.0 97.0653 88288.101562 98.097099 352675.0 99.027702 75346.398438 99.056198 85438.0 100.022003 311729.0 101.042999 79868.5 102.001999 89125.898438 104.304001 64036.601562 105.07 1051700.0 107.085999 102665.0 108.081001 436544.0 111.027 284631.0 112.022003 99161.898438 113.042 487405.0 115.057999 469475.0 120.081001 137141.0 121.065002 658387.0 122.097 290155.0 123.027 2720280.0 124.077003 77964.5 125.042 920571.0 126.091003 88335.398438 131.028 383075.0 132.080994 110224.0 133.065002 328095.0 133.089005 238844.0 137.042007 80087.703125 138.037003 109432.0 139.057999 2341260.0 139.069 124111.0 141.011993 103771.0 143.028 772819.0 143.052994 73963.101562 145.723007 78153.5 149.042007 913840.0 150.091995 770801.0 151.074997 93179.601562 151.087006 594230.0 153.102005 287806.0 154.069 95160.5 155.026993 145206.0 156.048004 101647.0 156.085007 351077.0 163.087006 236057.0 164.052994 305379.0 165.102005 217956.0 166.069 5275200.0 167.052994 4524680.0 181.097 230678.0 182.063004 423893.0 183.059006 77010.601562 184.042999 128395.0 184.059998 55630.5 184.078995 3754440.0 185.076004 517625.0 192.048004 1508510.0 193.097 377766.0 199.089996 4500760.0 209.074005 5814700.0 209.341003 184031.0 210.057999 479136.0 226.203003 131264.0 227.085007 205740992.0 227.970993 104116.0 245.095001 42597700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102889 PEPMASS=489.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102889 SCANS=455 66.749001 7477.649902 72.813202 8706.900391 82.405998 8900.339844 97.040001 79482.703125 104.294998 8753.080078 123.026001 13020.900391 139.057999 19132.199219 143.028 11467.900391 150.091003 9341.019531 157.990005 9502.089844 166.067993 58804.699219 167.052994 84419.898438 184.078995 60428.5 192.046997 16945.5 199.089996 86752.601562 209.074005 123038.0 227.085007 6601930.0 245.095001 11035700.0 392.502014 9836.730469 489.183014 200578.0 489.304993 11894.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010102890 PEPMASS=267.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102890 SCANS=456 62.407902 2834.280029 64.050499 2758.570068 76.823799 3159.709961 79.280602 2907.830078 82.718201 2711.159912 92.386398 3206.76001 92.663002 3564.179932 98.984703 151836.0 104.299004 3744.139893 116.579002 3150.080078 118.666 3294.360107 136.218002 4171.629883 155.046997 25466.099609 211.110001 6932.02002 224.645004 3343.959961 267.076996 12499200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102891 PEPMASS=283.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102891 SCANS=457 53.2943 2111.679932 57.308701 2095.280029 67.491203 1953.369995 74.5541 2273.76001 82.405701 1925.219971 89.060699 10515.5 95.0429 1910.609985 104.299004 2595.169922 104.975998 1967.189941 114.424004 1984.380005 118.670998 2728.840088 133.087006 3228.419922 265.062012 8598.94043 283.046997 47373.601562 283.072998 120376.0 283.171997 2565.27002 END IONS BEGIN IONS TITLE=CCMSLIB00010102892 PEPMASS=143.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ectoine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCC[C@@H](C(=O)O)N1 INCHI=InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIAUX=WQXNXVUDBPYKBA-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102892 SCANS=458 52.301701 49270.800781 56.050301 2711790.0 68.050201 9791080.0 73.076797 2446900.0 82.417503 74053.296875 84.045097 650951.0 86.060799 228534.0 92.398903 79044.703125 96.829201 68388.0 97.076599 106353000.0 97.325401 54686.0 98.084702 98401.296875 101.070999 11631600.0 102.055 776202.0 104.308998 56810.898438 125.070999 787312.0 142.639008 69267.601562 143.082001 108069000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102893 PEPMASS=165.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ectoine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCC[C@@H](C(=O)O)N1 INCHI=InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIAUX=WQXNXVUDBPYKBA-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102893 SCANS=459 56.349998 11038.0 64.856102 9913.370117 82.422203 11435.700195 86.470802 10628.099609 121.064003 20896.699219 121.073997 492298.0 124.037003 19693.099609 165.063995 19888600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102894 PEPMASS=181.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ectoine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCC[C@@H](C(=O)O)N1 INCHI=InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIAUX=WQXNXVUDBPYKBA-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102894 SCANS=460 51.054501 1795.579956 59.686298 1884.050049 71.8013 1779.660034 73.967697 2576.679932 74.945198 1847.339966 88.283401 1821.959961 92.398499 2523.689941 98.975899 17446.400391 112.074997 1979.160034 112.188004 1849.290039 114.585999 1945.810059 116.986 15960.900391 124.112 5782.430176 134.996994 13662.099609 181.037994 14430.400391 181.076996 3325.219971 181.106995 8671.360352 181.134003 3334.899902 181.169998 8400.820312 END IONS BEGIN IONS TITLE=CCMSLIB00010102895 PEPMASS=187.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ectoine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCC[C@@H](C(=O)O)N1 INCHI=InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIAUX=WQXNXVUDBPYKBA-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102895 SCANS=461 53.813801 3091.110107 62.982498 32765.800781 71.486603 3531.449951 82.4207 3041.73999 83.086197 17925.900391 88.022202 96624.601562 92.401299 3298.620117 94.297798 3345.310059 104.992996 520578.0 119.057999 6743.27002 121.903 3495.860107 143.056 47590.101562 151.843994 3549.639893 159.014008 83676.601562 187.046005 11478700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102896 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102896 SCANS=462 55.030102 60051.0 58.2215 63629.398438 62.557499 66252.101562 65.546204 58352.898438 72.740097 49004.699219 82.867203 60753.699219 88.635597 53071.199219 95.968903 54490.101562 106.809998 60860.0 109.051003 2223760.0 110.035004 9414720.0 128.033997 89173.101562 128.046005 5168990.0 134.046997 974016.0 135.029999 18213100.0 136.014008 602708.0 136.235001 82845.398438 151.570999 280594.0 152.057007 281599008.0 152.544998 246403.0 153.041 28284300.0 154.024994 617221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102897 PEPMASS=174.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102897 SCANS=463 50.2687 2421.209961 51.900101 2479.090088 54.534 2459.320068 55.2187 2686.070068 55.622002 2940.669922 56.0522 3091.459961 57.5154 2697.149902 60.056301 4139.379883 60.8913 3177.810059 79.038597 2992.409912 84.244102 2724.300049 91.275497 2805.97998 100.075996 15605.099609 111.985001 5848.970215 129.994995 6199.859863 131.973999 49826.898438 132.080002 3198.98999 132.959 35211.601562 136.218002 3118.47998 142.098007 5890.149902 149.983994 20697.199219 150.968994 46371.800781 155.973999 27382.199219 174.039001 3086850.0 174.126999 47800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102898 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Homoserine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) INCHIAUX=UKAUYVFTDYCKQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102898 SCANS=464 56.050301 87944.398438 58.066101 16348.799805 73.956596 2332.810059 74.024399 13984.099609 74.060799 313738.0 78.985703 2673.860107 82.3992 2458.26001 84.045197 2601.01001 92.381401 2378.060059 93.914001 2279.290039 96.995796 80021.703125 100.664001 1980.849976 101.584999 1975.410034 102.056 18875.0 104.264999 2094.540039 104.286003 2041.579956 104.293999 1921.880005 115.005997 3305.870117 119.193001 1837.530029 119.589996 1997.400024 120.012001 10641.400391 120.066002 31023.900391 120.092003 2340.830078 120.779999 2033.540039 END IONS BEGIN IONS TITLE=CCMSLIB00010102899 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ISONICOTINIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccncc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102899 SCANS=465 51.6805 14994.599609 53.0397 14315.799805 68.0504 28639.900391 73.971703 14148.700195 78.0345 127138.0 79.041801 108849.0 80.050102 5826150.0 96.044899 6189530.0 106.028999 71766.601562 123.681 65043.898438 124.040001 64996000.0 124.400002 75695.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102900 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102900 SCANS=466 57.432098 1977.589966 59.301601 1859.849976 64.149803 2032.650024 69.070999 2715.790039 86.097099 1513960.0 90.903603 18676.599609 103.953003 2261.439941 114.734001 2515.800049 118.665001 2590.370117 126.331001 2075.379883 132.102005 25575.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010102901 PEPMASS=198.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-citrulline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102901 SCANS=467 58.2924 1802.420044 60.6096 2011.719971 63.116798 1901.609985 70.740997 2025.410034 73.139297 2014.030029 78.5616 2266.050049 91.6754 2288.449951 92.4048 2434.969971 104.319 2408.52002 137.069 2810.48999 138.052994 80925.0 153.063995 108859.0 155.078995 34249.601562 181.059006 66401.5 188.367004 2072.76001 198.085007 208272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102902 PEPMASS=176.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-citrulline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102902 SCANS=468 53.492401 1956.22998 62.7924 2127.030029 70.065903 250622.0 83.173302 2064.810059 83.256401 2244.610107 86.060699 3448.350098 97.076797 3784.719971 113.070999 323934.0 114.055 60655.199219 115.086998 89242.898438 116.070999 55863.199219 116.972 9783.540039 122.544998 2431.350098 130.098007 2414.25 131.996002 2544.550049 141.065994 14700.900391 142.050003 5059.609863 146.470993 2087.870117 152.970001 2750.139893 157.975006 3665.290039 159.076996 560216.0 175.587006 2249.090088 175.985992 4521.009766 176.102997 17785.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010102903 PEPMASS=90.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102903 SCANS=469 72.081703 1838.949951 73.9589 2232.76001 79.052696 1988.859985 90.055397 4190.439941 END IONS BEGIN IONS TITLE=CCMSLIB00010102904 PEPMASS=134.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102904 SCANS=470 53.382099 1784.27002 59.748798 1960.0 72.081497 10801.700195 85.5839 1899.98999 104.292999 2018.800049 134.018997 45110.199219 134.063004 13156.599609 135.442001 1916.98999 END IONS BEGIN IONS TITLE=CCMSLIB00010102905 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102905 SCANS=471 50.0163 9002.259766 53.039501 15342.700195 55.502899 9697.019531 56.935699 9976.0 68.050201 69883.0 73.960899 12287.700195 78.034401 349622.0 79.042603 54850.601562 80.050102 4185260.0 82.406403 11511.200195 86.915199 12529.700195 96.044899 2725450.0 106.028999 18318.199219 122.024002 22033.5 123.681 45699.300781 124.040001 48741800.0 124.400002 47309.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102906 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxycinnamic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C/c1ccccc1O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102906 SCANS=472 51.333801 1787.619995 57.150398 2000.089966 64.928001 84133.5 64.931702 3509.139893 78.341904 2143.97998 82.938797 2870.120117 91.054901 49475.0 92.395302 2229.76001 103.055 145671.0 105.07 3899.100098 105.954002 33628.898438 119.085999 8147.97998 123.964996 447265.0 146.968994 3157.649902 146.981003 36364.898438 147.044006 327894.0 147.054993 14571.200195 147.080002 6177.870117 147.091995 49230.101562 147.117004 10304.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010102907 PEPMASS=204.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102907 SCANS=473 55.018799 9012.69043 56.050301 27464.699219 56.639801 4953.22998 56.968601 5274.779785 60.045101 176695.0 60.547798 5590.660156 61.029099 214584.0 68.050102 24729.199219 69.034103 68920.398438 70.066002 25512.199219 71.050003 25886.400391 72.045197 62966.5 72.227203 5241.5 73.029099 6205.75 79.740799 5909.060059 80.049896 57356.199219 81.034103 142050.0 82.065697 10818.299805 83.049896 28145.800781 84.044998 2266980.0 85.0289 35370.300781 96.044899 513842.0 97.0289 235234.0 97.036102 6350.97998 98.024101 7215.240234 98.060501 646974.0 99.044601 87926.296875 100.040001 27877.199219 101.024002 12115.400391 104.303001 7599.790039 108.043999 42242.101562 109.028999 289370.0 113.372002 5668.790039 114.055 77839.703125 116.070999 28339.0 124.040001 57712.5 126.055 4892160.0 127.039001 208902.0 132.798996 5503.850098 138.054993 8007410.0 140.070999 33595.199219 144.065994 2384220.0 145.050003 11093.5 156.065002 33431.101562 162.076004 90921.601562 168.065994 1274750.0 186.076004 569270.0 186.091003 10153.099609 204.087006 704249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102908 PEPMASS=244.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102908 SCANS=474 58.2145 2780.189941 72.832397 3277.780029 82.743599 3287.090088 83.011299 4559.47998 84.170898 2820.97998 104.920998 2815.810059 112.051003 16187.0 124.037003 99031.203125 136.244003 5128.259766 143.031998 111510.0 148.037003 62982.199219 166.046997 12180.099609 167.031006 5772.490234 184.059006 10984.700195 205.608994 3578.0 214.117004 3224.969971 226.069 1101850.0 244.078995 7555720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102909 PEPMASS=222.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102909 SCANS=475 55.172401 2183.620117 56.050301 2153.070068 56.304001 2020.959961 60.045101 34639.699219 60.047901 2027.130005 61.029301 10946.299805 63.135101 2407.060059 69.034401 3656.379883 72.045303 16216.700195 73.970398 2573.310059 81.034203 5150.919922 84.045097 187496.0 85.028999 5398.419922 92.395103 2542.419922 92.401398 3338.72998 96.044899 26280.800781 97.029198 17114.699219 98.0606 36835.898438 99.044601 2541.689941 102.055 3515.709961 104.309998 3223.639893 109.028999 13726.299805 114.055 14202.900391 116.070999 2720.899902 126.055 558237.0 126.130997 2157.449951 127.039001 24343.800781 136.395004 2728.719971 138.054993 562462.0 140.070999 4346.779785 144.065994 185695.0 158.007004 2726.01001 159.585007 2229.330078 162.076004 27962.199219 168.052002 3352.699951 168.065994 152923.0 186.076004 111898.0 204.087006 228197.0 222.095993 8151.22998 222.195007 3552.320068 END IONS BEGIN IONS TITLE=CCMSLIB00010102910 PEPMASS=116.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-proline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102910 SCANS=476 59.577599 1920.680054 59.990898 2833.23999 70.065903 1165270.0 72.081497 3488.179932 88.022202 2198.159912 104.297997 2577.429932 116.070999 198413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102911 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Serine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(=O)O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) INCHIAUX=MTCFGRXMJLQNBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102911 SCANS=477 60.0452 188719.0 70.029701 7009.890137 82.3946 2980.169922 88.0401 29901.699219 95.446297 1903.72998 104.281998 3472.350098 106.050003 2762.540039 END IONS BEGIN IONS TITLE=CCMSLIB00010102912 PEPMASS=241.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-cystine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102912 SCANS=478 58.2915 1957.790039 73.949997 2357.459961 74.0065 2446.540039 74.024399 24098.199219 84.260696 1927.390015 86.303497 2058.399902 87.949402 2158.120117 108.327003 2058.300049 118.643997 2218.75 120.012001 69911.5 122.027 48861.601562 135.964005 2165.629883 136.203003 3812.939941 151.983994 131664.0 153.998993 11384.099609 159.617996 2240.169922 168.264999 2035.280029 195.026001 16763.400391 230.445007 2323.0 241.007004 4180.839844 241.031006 58097.101562 END IONS BEGIN IONS TITLE=CCMSLIB00010102913 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-valine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102913 SCANS=479 53.039398 6193.97998 55.055 164682.0 56.050201 3015.580078 56.938599 2386.379883 57.058102 16362.799805 58.065899 288313.0 59.049999 2963.580078 59.0737 282296.0 60.5438 2759.310059 66.751198 2905.5 70.065903 32848.199219 71.069298 2452.919922 72.081497 3009250.0 75.3489 2717.189941 100.112 6070.830078 104.299004 4190.060059 118.086998 1718910.0 118.123001 18971.199219 118.831001 2323.179932 END IONS BEGIN IONS TITLE=CCMSLIB00010102914 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Lysine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) INCHIAUX=KDXKERNSBIXSRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102914 SCANS=480 56.0504 8912.30957 66.740898 2360.580078 67.055099 9284.200195 74.024597 2857.290039 82.398804 2324.360107 84.081497 1555680.0 85.065598 4569.379883 92.885696 2284.120117 94.0783 2166.790039 102.092003 8607.80957 102.246002 2361.860107 112.075996 5197.299805 123.964996 12438.0 129.102005 11302.700195 130.087006 357367.0 147.113007 25322.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102915 PEPMASS=161.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Oxopentanoic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C(=O)O INCHI=InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=KDVFRMMRZOCFLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102915 SCANS=481 62.982498 8752.519531 66.759697 2720.52002 73.971802 2355.22998 80.614502 2082.689941 92.4011 3811.080078 133.100998 2597.219971 154.585007 2387.439941 161.018997 61172.699219 161.070999 4026.219971 161.095993 9501.620117 161.108994 3225.01001 161.134003 2574.800049 END IONS BEGIN IONS TITLE=CCMSLIB00010102916 PEPMASS=258.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102916 SCANS=482 55.953701 2025.959961 56.6595 1922.280029 69.010201 1930.469971 82.4095 2417.530029 98.088203 2501.850098 139.742996 2510.679932 157.947998 2363.26001 224.699005 2208.149902 258.074005 47215.199219 258.278015 8222.820312 258.308014 31634.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010102917 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=maltose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QUYVBRFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102917 SCANS=483 57.366001 2190.560059 58.0928 2131.860107 58.561501 2326.679932 60.007702 1962.660034 73.9562 2900.310059 82.397499 2633.669922 94.823601 2459.550049 104.286003 3111.76001 113.010002 2149.459961 118.653999 3235.72998 136.210007 2514.620117 203.052994 5185.310059 365.105988 552295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102918 PEPMASS=264.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102918 SCANS=484 50.105 2179.879883 50.680302 1959.800049 51.627899 2384.77002 53.2854 1958.540039 73.657097 2285.5 73.966499 2317.399902 94.406097 1959.810059 95.124199 2234.590088 104.305 2260.050049 105.260002 2144.310059 118.674004 2955.649902 134.018997 34329.601562 137.255005 2141.560059 153.858002 2438.310059 190.009003 4531.109863 216.061005 14241.200195 246.070999 26959.599609 264.082001 127795.0 264.243988 2868.23999 END IONS BEGIN IONS TITLE=CCMSLIB00010102919 PEPMASS=202.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102919 SCANS=485 52.085201 3608.290039 55.0186 80033.101562 55.055 4381.97998 56.013901 12367.0 57.070702 399805.0 59.0499 38136.101562 60.045101 5441.290039 65.039398 5848.790039 66.7519 4002.689941 67.055 191821.0 69.070602 552115.0 70.029404 329156.0 71.050102 3930.699951 72.045097 979739.0 73.029099 974535.0 74.024399 97131.398438 81.070602 9357.910156 83.049896 108318.0 84.081398 8497.580078 85.065498 425503.0 86.060204 3808.379883 86.097099 470585.0 87.0811 376687.0 88.040497 4237.25 90.055603 251311.0 91.039803 18301.0 95.049698 615300.0 96.081299 102004.0 98.0242 1615280.0 98.097 7628.890137 99.080803 63158.300781 100.040001 856438.0 103.075996 243412.0 104.300003 4298.120117 111.074997 3407.310059 112.075996 100995.0 112.374001 3628.909912 113.059998 316599.0 114.092003 26339.300781 116.035004 2273730.0 118.050003 34028.5 120.102997 5345.430176 124.075996 1757390.0 128.035004 51748.0 130.087006 142330.0 131.070007 141096.0 132.102005 191738.0 138.091995 32152.900391 142.085999 2187050.0 148.097 111705.0 154.085999 8545.580078 156.102005 285307.0 157.085999 14413.900391 160.097 1119880.0 166.085999 340332.0 172.097 18944.400391 173.080994 8086.77002 174.113007 457525.0 178.983994 4210.72998 184.097 3063730.0 196.817001 5272.5 201.367996 4361.609863 202.106995 8949770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102920 PEPMASS=242.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102920 SCANS=486 61.449001 4340.430176 66.757401 7044.910156 70.612701 4301.77002 87.977203 5044.720215 94.0271 4489.029785 95.610497 4447.669922 99.150803 4230.580078 104.307999 8202.900391 112.037003 853681.0 118.676003 4718.589844 125.056999 27330.099609 153.052002 792548.0 171.063004 80715.398438 177.052994 4656.279785 194.078995 38867.0 214.214005 7239.890137 219.057007 6569.509766 219.617996 6314.629883 224.089005 867477.0 241.128998 6458.27002 242.100006 14215400.0 242.283997 228530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102921 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102921 SCANS=487 55.018902 124162.0 55.055401 85607.601562 57.070702 2490400.0 57.073799 107709.0 59.049999 2268950.0 59.0532 134997.0 61.029202 92462.296875 63.088402 80611.898438 67.055 1911020.0 69.070702 4063330.0 70.029404 1706440.0 72.045197 9631970.0 73.029198 2213560.0 74.024498 495006.0 83.049896 869513.0 85.065498 7541540.0 86.097099 1570740.0 87.0811 2731950.0 87.753601 69796.296875 90.055603 117551000.0 92.386902 95846.296875 95.049797 3872030.0 96.081299 301928.0 98.0242 9670090.0 100.040001 2163010.0 103.075996 8907260.0 103.694 64741.601562 108.057999 67172.101562 112.075996 162667.0 113.059998 2260700.0 116.035004 17278300.0 118.050003 159359.0 118.678001 111819.0 124.075996 10604900.0 130.087006 316414.0 131.070007 1092410.0 132.102005 176960.0 142.085999 7052650.0 152.654007 79906.398438 156.102005 1432220.0 160.097 2736790.0 166.085999 3093760.0 166.102005 132365.0 172.097 376809.0 174.113007 3630820.0 179.460007 76783.203125 184.097 32406000.0 202.108002 50036300.0 220.117996 61951100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102922 PEPMASS=158.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102922 SCANS=488 66.753197 2205.350098 92.392799 2429.139893 100.077003 8968.400391 102.106003 2153.669922 104.301003 1971.599976 116.972 33332.898438 118.667999 1980.420044 131.994995 7701.049805 134.320007 1987.849976 134.959 3058.429932 139.988007 2366.580078 148.960999 2954.120117 152.968994 14326.400391 153.442993 2061.600098 158.044006 48712.0 158.097 84335.0 158.113007 2786.5 158.153 14683.099609 158.192001 2252.530029 END IONS BEGIN IONS TITLE=CCMSLIB00010102923 PEPMASS=136.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102923 SCANS=489 55.030102 246689.0 56.385399 186484.0 66.751297 198526.0 67.0298 974057.0 81.152901 232546.0 82.4076 306008.0 92.025101 388476.0 92.389198 265393.0 94.040497 7436560.0 104.302002 246201.0 109.051003 1625240.0 112.051003 1318880.0 119.035004 23732500.0 135.054001 345780.0 135.653 925801.0 136.061996 884492992.0 136.227005 254046.0 136.473999 715569.0 137.046005 23845700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102924 PEPMASS=150.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-methionine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102924 SCANS=490 55.2229 1825.459961 56.050301 118148.0 56.334499 1925.819946 61.011398 40629.199219 61.391701 2088.030029 64.039001 2105.350098 73.963402 2388.5 74.024399 4818.109863 74.060699 8396.290039 84.044998 2170.590088 85.0289 4172.839844 87.026901 12576.299805 92.385597 2167.949951 102.056 37143.800781 104.053001 139446.0 104.255997 1870.089966 133.020996 3828.090088 133.031998 91818.5 135.104004 10673.200195 150.026993 10732.200195 150.057999 17766.5 150.076004 8227.410156 150.113998 3440.659912 150.128006 32543.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010102925 PEPMASS=245.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102925 SCANS=491 55.018799 5550.5 57.034302 21569.900391 61.040501 12659.400391 66.809402 2519.169922 67.055 3107.22998 69.034401 11717.599609 70.029602 4260.0 73.029297 28020.599609 82.404404 2404.219971 83.086403 2644.290039 85.011398 2776.840088 85.029198 20299.099609 87.0448 3823.449951 97.011703 3213.310059 97.0289 9220.269531 97.040298 58897.699219 97.066002 3117.02002 97.1017 3811.790039 98.069 2475.389893 99.440598 2575.969971 100.712997 2752.600098 103.039001 3848.310059 105.070999 5296.240234 106.042 2711.949951 107.085999 2834.179932 111.044998 3596.590088 113.035004 564256.0 115.040001 21692.099609 119.597 2465.23999 121.065002 22677.0 123.027 26412.800781 125.042 12843.400391 125.059998 11050.400391 125.096001 15570.700195 133.050003 44804.898438 133.061005 2896.310059 133.065002 2961.540039 136.222 2968.120117 139.057999 16224.599609 141.959 4215.459961 143.182999 2683.219971 149.042007 4658.740234 150.091003 12796.900391 151.074997 5806.430176 153.054993 5149.399902 160.388 2809.879883 166.069 26334.099609 167.052994 90932.0 180.970993 2917.649902 182.063004 11187.400391 184.078995 22858.599609 185.063004 5861.77002 189.112 13914.700195 192.048004 9407.639648 193.097 4470.330078 198.981003 20793.300781 209.074005 34095.398438 210.059006 5208.649902 212.960007 49872.898438 221.972 5832.279785 221.996994 137636.0 227.085007 912508.0 230.970993 5133.580078 235.975998 3759.689941 245.013 9410.490234 245.095993 599885.0 245.139999 15748.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010102926 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-asparagine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C[C@H](N)C(=O)O INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102926 SCANS=492 74.024399 48808.699219 81.131401 1898.97998 87.056 21365.599609 88.0401 3467.959961 92.373001 2411.949951 104.281998 2015.47998 111.700996 2001.819946 116.035004 3355.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010102927 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102927 SCANS=493 52.1143 88138.796875 57.1306 80186.101562 68.408501 79334.203125 74.024696 118161.0 77.039703 518863.0 78.985603 192632.0 79.055 1288660.0 91.054604 1099030.0 93.070602 2819460.0 96.995697 1486820.0 103.055 14906700.0 104.303001 114371.0 107.050003 9582220.0 119.073997 126118.0 119.734001 194205.0 119.744003 325166.0 120.081001 461655008.0 120.419998 425889.0 120.431 207370.0 121.065002 215965.0 131.048996 16977200.0 148.078995 3062130.0 149.046005 85973.398438 149.059998 5525690.0 166.087006 17926000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102928 PEPMASS=115.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-Diaminopentanoic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102928 SCANS=494 59.027599 1918.969971 68.050201 2631.97998 70.065903 1313230.0 87.092598 10353.900391 92.368797 2406.860107 97.076599 83192.601562 98.060799 5076.959961 104.274002 2256.090088 115.086998 184373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102929 PEPMASS=102.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Threonine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) INCHIAUX=AYFVYJQAPQTCCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102929 SCANS=495 56.050301 237987.0 57.034401 2451.110107 65.692001 1848.619995 74.0606 2255.969971 84.045097 9937.179688 92.371902 2036.839966 92.379097 2096.97998 102.055 18736.599609 102.092003 7215.029785 END IONS BEGIN IONS TITLE=CCMSLIB00010102930 PEPMASS=164.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Threonine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) INCHIAUX=AYFVYJQAPQTCCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102930 SCANS=496 60.535702 1975.819946 62.982601 86227.0 62.986198 4292.290039 64.2145 1930.949951 65.353302 2055.01001 82.396301 2445.969971 84.415497 2490.409912 104.282997 2762.810059 118.651001 2364.209961 120.003998 133389.0 120.101997 2972.360107 140.990997 3338.840088 164.029999 66233.398438 164.074005 13606.0 164.106995 2797.889893 164.128998 33993.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010102931 PEPMASS=133.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-Diaminopentanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102931 SCANS=497 50.052799 1802.439941 65.598 2114.429932 69.889503 2212.409912 70.065903 689639.0 82.959602 2113.870117 84.474701 2039.300049 104.281998 2506.550049 110.706001 2215.120117 115.086998 22929.400391 116.070999 207241.0 118.651001 2088.060059 130.304001 1906.52002 133.098007 2936.600098 END IONS BEGIN IONS TITLE=CCMSLIB00010102932 PEPMASS=404.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cytidine diphosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=ZWIADYZPOWUWEW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102932 SCANS=498 52.220299 2229.719971 82.417603 2150.76001 92.399696 2549.679932 96.693604 2128.090088 97.028702 16668.0 112.051003 397453.0 118.683998 2379.949951 136.246002 3289.679932 208.070999 4396.310059 208.548996 10108.099609 218.362 2084.22998 306.049988 4277.580078 403.85199 4669.5 404.024994 33147.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010102933 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-ISOLEUCINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=AGPKZVBTJJNPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102933 SCANS=499 57.058102 3679.879883 58.065899 9595.530273 67.055 2234.840088 69.070602 329810.0 86.097099 2461680.0 90.903999 12353.299805 92.395103 2578.26001 104.305 2764.26001 132.091995 3150.600098 132.102005 29113.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010102934 PEPMASS=142.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-histidinol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102934 SCANS=500 56.050301 152438.0 60.044998 778939.0 61.358601 184991.0 69.045197 354197.0 73.968201 181555.0 80.050003 325232.0 81.045303 25378200.0 82.414101 219311.0 83.060997 2992600.0 93.075203 186366.0 95.060799 8595100.0 99.055397 197814.0 106.559998 171358.0 107.060997 1930440.0 124.086998 28098900.0 125.070999 5852980.0 142.097 8426850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102935 PEPMASS=124.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-histidinol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102935 SCANS=501 52.5578 62769.300781 54.0345 60143.699219 56.050301 88425.5 69.045197 90972.601562 80.050102 98995.898438 81.045303 10154200.0 95.060898 2912000.0 97.076599 237914.0 99.056 70756.0 104.310997 69893.898438 107.060997 731822.0 118.681 72293.703125 120.434998 63560.800781 124.086998 14327500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102936 PEPMASS=164.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-histidinol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102936 SCANS=502 60.023899 9116.650391 61.988602 9255.889648 82.417702 9267.049805 110.213997 9845.209961 164.078995 1455940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102937 PEPMASS=346.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclic gmp CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=ZOOGRGPOEVQQDX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102937 SCANS=503 53.8139 13554.400391 61.2071 16032.299805 62.748901 14471.700195 73.9664 17533.199219 83.857697 17175.199219 92.3946 15580.799805 93.536903 15497.200195 118.675003 21499.300781 135.029999 35662.898438 152.057007 6486810.0 153.039993 20859.699219 210.998001 28991.099609 244.725006 17465.400391 270.080994 171680.0 288.056 29059.699219 288.092987 857995.0 341.437988 16535.5 346.053986 2294120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102938 PEPMASS=691.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclic gmp CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=ZOOGRGPOEVQQDX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102938 SCANS=504 51.918098 3289.540039 56.8162 3420.090088 82.4133 3865.429932 87.717201 3469.570068 92.392403 4159.029785 132.630997 3044.620117 143.306 3154.97998 147.940002 3532.310059 152.056 900874.0 210.628998 3537.409912 214.975006 2994.419922 346.053986 1305140.0 691.101013 187616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102939 PEPMASS=368.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclic gmp CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=ZOOGRGPOEVQQDX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102939 SCANS=505 52.251801 2421.870117 55.9146 2287.159912 73.969498 4210.330078 74.409698 2339.48999 76.030701 2525.290039 79.528 2089.459961 82.211601 2219.879883 158.005005 2575.48999 162.332993 2663.98999 174.037994 39069.300781 250.593994 2510.610107 288.496002 2345.110107 330.888 2312.649902 348.319 2467.620117 350.057007 5339.97998 357.744995 2721.959961 368.036011 941987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102940 PEPMASS=174.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminobenzenesulfonic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102940 SCANS=506 56.3139 20187.699219 65.039299 171186.0 68.050201 40627.0 69.1222 21007.699219 69.964897 21235.300781 78.034302 34668.300781 79.042198 160625.0 80.050102 26511.099609 82.4235 26637.0 84.558502 18399.800781 92.049896 4732800.0 97.052498 125288.0 104.315002 27310.5 106.028999 97554.0 108.044998 1351530.0 118.685997 25025.300781 126.169998 21924.699219 127.352997 18718.400391 156.011002 254446.0 158.009003 20283.5 174.022003 3464540.0 174.126999 31641.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010102941 PEPMASS=156.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminobenzenesulfonic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102941 SCANS=507 65.0392 1964180.0 66.764702 10412.200195 70.958397 632936.0 72.937698 217992.0 78.034302 12544.0 79.042099 21607.199219 80.044601 24521.699219 80.050003 719039.0 86.097 53366.898438 88.968903 126790.0 90.948303 60871.601562 91.558701 10287.599609 91.821404 24111.0 92.049896 12449300.0 92.279099 11167.799805 92.4086 11641.299805 97.052399 38026.898438 107.869003 9976.820312 108.044998 2273780.0 110.059998 242994.0 111.985001 590519.0 113.963997 113839.0 114.947998 24513.5 129.994995 112825.0 132.957993 1706090.0 138.091003 37308.800781 150.968994 1405070.0 153.009995 16161.099609 155.973999 305563.0 155.987 16819.5 156.113007 55363.101562 END IONS BEGIN IONS TITLE=CCMSLIB00010102942 PEPMASS=407.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-adenosyl-L-homocysteine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102942 SCANS=508 59.713501 2419.409912 65.770798 2738.919922 84.247704 2954.27002 92.394699 3000.98999 110.790001 2618.429932 136.238998 2824.02002 156.007996 3022.860107 158.001999 3807.810059 158.044006 38047.699219 219.912003 2501.669922 272.054993 9474.469727 362.088013 60577.199219 407.109985 844363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102943 PEPMASS=385.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-adenosyl-L-homocysteine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102943 SCANS=509 50.384399 12842.299805 54.925701 14271.700195 55.623501 12067.700195 56.123001 12818.900391 60.1366 13101.299805 88.022003 582607.0 92.396797 12657.599609 97.028801 73457.703125 99.044899 16130.299805 134.026993 2739860.0 136.061996 3341050.0 158.556 17518.400391 179.675003 14383.700195 232.063995 65639.296875 250.074005 924762.0 385.127991 1254970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102944 PEPMASS=525.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102944 SCANS=510 68.055298 278836.0 75.994202 343987.0 82.423203 279845.0 87.599602 288004.0 94.041496 702725.0 109.028 487562.0 117.056999 1409850.0 118.065002 380980.0 118.689003 308087.0 153.069 471375.0 158.022003 365327.0 171.080002 489472.0 181.065002 2646390.0 184.050995 1175760.0 185.059006 2371840.0 197.059006 1397500.0 198.089996 501660.0 199.074997 5737230.0 209.059006 2047580.0 210.067001 1547840.0 210.339996 577865.0 225.078003 1352490.0 226.085999 2820940.0 232.945007 1418270.0 233.205002 339907.0 237.054001 1706190.0 242.951996 293115.0 245.917007 506566.0 255.063995 551301.0 259.957001 607614.0 287.927002 1347960.0 292.608002 301278.0 311.962006 1386630.0 324.971008 8984860.0 325.979004 3839920.0 335.964996 640580.0 336.971008 1862750.0 339.957001 2311930.0 351.981995 1330820.0 352.98999 14765500.0 353.713013 314019.0 358.842987 1184320.0 381.967987 20784400.0 414.829987 1210290.0 466.862 4747420.0 479.894012 95062304.0 508.873993 8813950.0 525.898987 77924000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102945 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aminolevulinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)CCC(=O)O INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102945 SCANS=511 53.039398 107631.0 55.018501 419504.0 60.0452 26712.900391 68.050102 305292.0 69.034103 30145.0 72.045097 150790.0 73.028999 130879.0 73.967598 25388.5 86.0606 3503550.0 86.980598 20686.199219 91.096001 19641.5 92.3936 21935.300781 96.0448 210468.0 97.028503 72660.601562 114.055 2220760.0 115.039001 92808.898438 118.671997 23317.800781 132.065002 185422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102946 PEPMASS=176.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aminolevulinic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)CCC(=O)O INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102946 SCANS=512 62.982399 106470.0 64.135101 2026.810059 65.112503 1845.160034 92.393799 2751.949951 104.302002 2461.5 115.013 11022.5 116.972 4619.52002 152.968994 4280.370117 155.841995 1933.77002 157.975006 2824.25 158.018997 2681.949951 159.003006 3087.320068 163.692993 2442.169922 175.983994 4676.669922 176.029007 81620.703125 END IONS BEGIN IONS TITLE=CCMSLIB00010102947 PEPMASS=114.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aminolevulinic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)CCC(=O)O INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102947 SCANS=513 51.3009 13243.5 53.039398 27081.5 54.0345 22976.900391 55.0186 1164950.0 56.050201 111046.0 58.066002 16639.800781 60.045101 144739.0 63.7356 11087.0 68.050102 779131.0 69.034103 171711.0 72.045097 106701.0 73.960297 12015.200195 77.2901 11778.700195 84.044998 58299.601562 85.053101 14227.900391 86.0606 2653600.0 92.386803 17832.0 96.044899 393808.0 97.028702 73906.796875 97.911797 12024.400391 104.296997 19404.699219 114.055 1062510.0 114.092003 57443.5 END IONS BEGIN IONS TITLE=CCMSLIB00010102948 PEPMASS=147.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-glutamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102948 SCANS=514 56.050301 5080.27002 64.908096 4100.709961 80.808998 4529.220215 82.415199 4160.779785 84.044899 1090280.0 85.028999 9438.759766 92.149696 4244.680176 96.0495 4533.299805 101.070999 59637.601562 102.055 35760.699219 123.964996 9332.870117 130.050003 681690.0 147.076004 34527.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010102949 PEPMASS=145.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-hydroxylysine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)CCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102949 SCANS=515 55.054901 191577.0 55.0578 7045.870117 56.050098 86675.398438 70.246696 3752.77002 72.081299 5421.310059 73.965103 5123.919922 74.0242 74352.101562 82.065697 1195270.0 82.410202 4172.169922 84.081497 4673.47998 92.319504 4293.549805 92.390297 4206.580078 96.702698 4061.26001 99.092003 46372.0 100.075996 268639.0 121.966003 22750.5 127.086998 26767.599609 128.070999 1734780.0 145.097 188081.0 145.106995 3886.02002 145.110001 4354.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010102950 PEPMASS=185.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-hydroxylysine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)CCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102950 SCANS=516 70.111397 2366.139893 71.325302 2215.419922 114.092003 20667.0 150.052994 4446.640137 167.078995 124736.0 167.095001 4253.439941 168.063004 19995.300781 185.089005 376224.0 185.164993 15828.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010102951 PEPMASS=163.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-hydroxylysine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)CCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102951 SCANS=517 55.055 238211.0 56.050201 249878.0 62.065399 10691.099609 70.065903 20129.5 74.0243 384633.0 82.065697 2326900.0 83.049599 12806.900391 84.081299 295783.0 92.392601 15970.700195 93.244003 11551.099609 99.092102 100204.0 100.075996 1257940.0 118.675003 23841.800781 127.086998 60637.101562 128.070999 3645690.0 145.097 449619.0 146.080994 343257.0 163.108002 271497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102952 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NORMETANEPHRINE CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)CN)ccc1O INCHI=InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 INCHIAUX=YNYAYWLBAHXHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102952 SCANS=518 58.901001 763319.0 66.7565 1097630.0 73.967499 880569.0 79.054802 10226000.0 91.054703 6875960.0 95.049599 3958380.0 96.994904 1216200.0 106.065002 82103000.0 107.049004 4992940.0 113.936996 774582.0 121.065002 109599000.0 123.043999 7940960.0 124.052002 1537200.0 133.052002 2948030.0 134.059998 150550000.0 135.067993 7576750.0 137.059998 7726380.0 148.076004 6532160.0 149.059998 126433000.0 151.063004 13099300.0 166.085999 179680992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102953 PEPMASS=268.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102953 SCANS=519 58.126801 46819.398438 72.854103 41291.898438 74.2761 41435.601562 99.044296 99430.601562 110.191002 44038.0 117.055 494897.0 135.031006 52178.898438 151.369995 45475.800781 152.057007 13120700.0 153.042007 60067.101562 207.916 202509.0 233.222 54144.199219 268.104004 252788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102954 PEPMASS=535.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102954 SCANS=520 50.903702 21733.800781 57.219002 21850.400391 60.175598 18042.0 66.755798 22744.900391 82.559898 21208.400391 104.306 27578.599609 117.055 35246.5 122.289001 22349.199219 152.057007 3526180.0 210.628998 69933.601562 265.246002 21535.900391 268.104004 775005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102955 PEPMASS=209.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-kynurenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102955 SCANS=521 54.260799 97791.703125 60.541199 106311.0 74.0243 2285320.0 75.845497 124709.0 82.403999 159210.0 88.039803 511859.0 94.065598 15875700.0 99.008003 1424580.0 104.050003 565531.0 104.292999 193210.0 108.735001 111176.0 118.065002 1675820.0 120.035004 181913.0 120.044998 3359990.0 126.404999 116724.0 132.044006 450067.0 136.076004 6536320.0 146.059998 8301230.0 150.054993 3789800.0 163.087006 2419230.0 164.070007 835251.0 174.054993 5532680.0 192.065002 11853900.0 209.091003 969351.0 210.610001 118662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102956 PEPMASS=267.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102956 SCANS=522 79.681198 29639.699219 83.231102 29062.900391 92.4105 44805.898438 98.984596 167213.0 131.772003 30976.800781 198.770996 34735.101562 238.457001 30307.5 249.675003 39014.199219 265.953003 33543.898438 267.076996 50266800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102957 PEPMASS=489.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102957 SCANS=523 55.1964 96224.0 57.583302 97307.898438 92.408203 102980.0 117.514 110961.0 142.009995 116670.0 214.593002 116310.0 227.084 8068630.0 245.095001 14910900.0 421.207001 112855.0 468.778015 117626.0 489.187012 128806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102958 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102958 SCANS=524 52.902901 693105.0 56.555 655323.0 61.040501 866055.0 67.054901 665422.0 68.6521 622168.0 73.524597 685109.0 76.0224 606583.0 91.054604 694599.0 92.405098 762320.0 97.011803 1100280.0 97.039902 8282280.0 98.782402 749430.0 105.07 729631.0 113.667 714808.0 123.026001 4837370.0 125.042 938693.0 139.057999 2831730.0 143.026993 1232910.0 149.042007 1112140.0 166.067993 8097270.0 167.052002 9586920.0 183.753006 635277.0 184.078995 6294710.0 185.074005 916499.0 185.457993 705082.0 192.048004 2479060.0 199.089996 6083480.0 209.074005 8541740.0 227.084 393263008.0 245.095001 87763696.0 245.209 650953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102959 PEPMASS=283.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102959 SCANS=525 50.121101 2516.350098 66.763496 3475.370117 80.357399 2839.850098 89.060204 10658.200195 94.685501 2390.530029 95.189003 3056.52002 98.983704 2820.02002 118.691002 2460.389893 133.085999 3532.22998 151.018005 2847.560059 224.800003 3074.360107 265.062988 3557.719971 283.049988 110148.0 283.075012 76526.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010102960 PEPMASS=227.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102960 SCANS=526 51.985802 313464.0 61.0401 1213480.0 67.054901 547205.0 68.556801 241588.0 69.850998 254327.0 76.022202 601506.0 79.054703 516578.0 82.029099 264079.0 85.011299 376594.0 86.791 220344.0 92.410202 236671.0 95.086197 239488.0 97.010902 1371820.0 97.040001 7602730.0 97.046799 274594.0 100.021004 230082.0 101.042 244434.0 104.324997 324355.0 105.07 1490990.0 108.081001 541850.0 111.026001 357711.0 115.056999 418955.0 121.065002 471433.0 122.096001 301472.0 123.026001 3491170.0 125.041 807021.0 133.089005 246681.0 134.533005 277453.0 138.541 264445.0 139.057007 2689920.0 143.026993 578994.0 144.207993 291444.0 149.041 1058680.0 150.091003 533906.0 151.085999 576893.0 154.067001 305086.0 156.084 428754.0 158.024002 313699.0 166.067993 7277600.0 167.052002 5883860.0 182.063004 355624.0 184.078995 4856570.0 185.074005 251225.0 192.046997 1697510.0 193.097 489016.0 199.089996 5513220.0 209.074005 6351590.0 210.057007 343803.0 227.084 300743008.0 228.940002 305815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102961 PEPMASS=170.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Cysteic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102961 SCANS=527 53.877899 2851.02002 69.272102 3153.050049 82.413803 3760.179932 105.996002 172801.0 124.005997 2263570.0 157.998993 3110.26001 170.011002 234111.0 170.028 8009.669922 170.061996 16942.099609 170.084 3341.899902 170.095993 56765.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010102962 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102962 SCANS=528 56.050201 802253.0 61.011398 576276.0 63.6259 23573.900391 71.7612 28787.800781 88.565598 24821.900391 92.645599 28521.300781 98.060402 1537740.0 102.055 215089.0 104.053001 2779270.0 104.307999 40773.898438 108.415001 27617.900391 130.104996 27813.0 133.031998 910580.0 136.240997 32164.5 144.065002 2615850.0 146.063004 627404.0 150.057999 1655140.0 151.945007 26245.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010102963 PEPMASS=174.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102963 SCANS=529 56.050098 895192.0 61.011299 796408.0 64.726196 6310.25 72.937599 6017.47998 88.115402 7011.759766 92.394997 6078.890137 98.060402 346549.0 103.460999 6137.049805 104.053001 1753580.0 107.447998 6130.390137 114.038002 14164.900391 123.752998 7190.77002 131.975006 27882.400391 146.063004 119673.0 174.057999 11143.0 174.128006 60946.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010102964 PEPMASS=777.694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-thyroxine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102964 SCANS=530 73.9786 133641.0 74.0243 113862.0 79.393799 131597.0 82.426804 166546.0 94.296501 146544.0 104.322998 164618.0 113.067001 149261.0 117.057999 1148120.0 118.065002 239064.0 169.063995 295100.0 174.970993 155281.0 181.065002 184002.0 187.382004 120846.0 196.074997 279785.0 197.059006 1070720.0 207.044006 262182.0 216.949997 559409.0 223.061996 2298440.0 224.070007 998396.0 232.945999 792072.0 242.951996 139877.0 253.050003 164605.0 259.957001 1053370.0 309.947998 1379230.0 322.954987 2047460.0 323.963989 5269200.0 333.946991 268040.0 335.963989 511519.0 336.937988 492483.0 337.945007 889837.0 345.835999 519673.0 349.966003 1478990.0 350.97699 4479530.0 351.959991 874979.0 358.839996 115237.0 360.821014 210840.0 379.953003 1882910.0 448.854004 723891.0 450.86499 1006060.0 460.856995 156034.0 464.848999 231394.0 476.872009 221627.0 477.878998 224693.0 478.862 277779.0 488.846008 250187.0 506.85199 139227.0 576.765991 790119.0 591.752991 258296.0 603.783997 136896.0 604.78302 1795010.0 633.763 4138050.0 633.880005 159394.0 718.656982 702256.0 731.687988 23391500.0 760.669006 946834.0 777.69397 18403300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102965 PEPMASS=428.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Adenosine diphosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102965 SCANS=531 56.359001 2712.179932 67.994598 2427.800049 74.301498 2688.0 92.3955 3369.820068 97.028801 52829.601562 104.306999 2831.149902 128.451996 2445.590088 133.395004 2704.110107 136.061996 1673180.0 140.373993 3094.199951 157.998993 2669.199951 168.069 17057.400391 170.612 3364.320068 178.072006 5185.049805 186.539001 3219.639893 193.024002 2992.030029 218.925995 3339.620117 231.278 2703.610107 232.082001 13650.599609 236.800003 3599.870117 236.936996 21437.599609 306.031006 2879.399902 330.05899 6288.209961 348.070007 208730.0 379.369995 3209.389893 410.023987 35867.5 423.940002 2978.860107 427.828003 56449.699219 428.036011 902374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102966 PEPMASS=251.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102966 SCANS=532 50.199799 2358.189941 50.394699 2032.359985 65.283302 1870.699951 70.467003 1913.51001 82.176201 1920.619995 92.3871 2684.120117 98.984398 21472.800781 108.012001 4681.580078 111.869003 2336.959961 116.871002 2331.780029 126.022003 257249.0 141.341995 2068.75 227.645996 2319.189941 241.987 4739.490234 END IONS BEGIN IONS TITLE=CCMSLIB00010102967 PEPMASS=126.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102967 SCANS=533 62.3993 65453.398438 68.750999 50840.0 76.741501 65382.0 82.4925 53356.898438 92.389198 103716.0 104.300003 70326.0 108.012001 6482770.0 108.996002 298395.0 126.022003 11590800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102968 PEPMASS=108.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102968 SCANS=534 52.519798 1746.699951 60.8503 2393.469971 68.720001 1919.380005 70.208603 1847.189941 73.959198 2490.01001 75.991203 1899.719971 108.012001 25830.0 108.081001 50216.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010102969 PEPMASS=148.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102969 SCANS=535 50.860401 2622.409912 52.8899 2532.77002 82.074097 3019.129883 86.891998 2987.530029 90.216499 3280.439941 97.164101 2684.560059 104.302002 2823.419922 120.081001 4384.5 124.042 52640.300781 145.408997 3069.639893 148.003998 50246.0 148.078995 566894.0 148.110992 31413.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010102970 PEPMASS=169.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102970 SCANS=536 64.887299 8369.679688 92.388702 10816.200195 100.177002 8551.820312 115.558998 8991.240234 122.459999 8676.620117 150.503006 7954.120117 169.985992 1087170.0 170.059998 18238.0 170.095993 49828.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010102971 PEPMASS=401.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=protirelin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102971 SCANS=537 66.975403 2837.22998 102.587997 2474.969971 118.035004 2489.399902 122.617996 2343.02002 132.658997 3086.51001 136.246002 3479.189941 158.011993 5684.620117 178.026993 2929.5 185.445007 2704.23999 222.054993 5022.540039 225.018997 11946.099609 234.054001 3079.310059 243.029007 19132.099609 257.01001 2421.290039 275.019989 3869.530029 277.059998 4587.560059 287.045013 9391.780273 305.054993 39458.0 318.088013 3590.189941 321.087006 44386.0 323.065002 9626.160156 339.096985 108433.0 401.130005 1097580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102972 PEPMASS=725.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=protirelin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102972 SCANS=538 60.554298 20105.900391 61.1348 20825.800781 65.564499 19036.0 66.760902 25294.0 70.065804 1028890.0 73.973999 26028.0 82.421204 39176.699219 92.403397 25265.0 97.507103 19676.5 110.070999 545426.0 115.086998 3675630.0 157.936996 22392.099609 166.061005 229614.0 176.082001 473913.0 204.076996 244739.0 205.108002 21576.300781 221.102997 3435220.0 234.134995 25429.699219 249.098007 3634280.0 263.114014 177806.0 346.153015 40079.398438 363.177002 19697500.0 589.221985 26431.599609 725.348022 179729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102973 PEPMASS=363.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=protirelin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102973 SCANS=539 66.760597 72252.296875 70.065804 3712930.0 73.974197 89571.601562 77.721199 81799.296875 110.071999 3882100.0 115.086998 10003500.0 116.414001 64065.699219 140.468002 89377.796875 142.755005 69913.398438 164.399002 72429.101562 166.061005 828969.0 176.082001 3563730.0 204.076004 960563.0 221.102997 8111740.0 249.098007 9755370.0 263.11499 136499.0 346.151001 367380.0 363.177002 19839700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102974 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Methyl-L-glutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102974 SCANS=540 51.630501 4840.390137 60.971401 3499.669922 68.050201 4239.52002 70.065697 61658.101562 71.408897 3910.219971 85.0289 69395.0 98.060402 2170950.0 113.023003 3956.409912 116.070999 1277900.0 118.677002 4390.600098 131.033997 40718.101562 144.065002 696693.0 161.276993 4208.819824 162.076004 526661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102975 PEPMASS=744.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NADP+ CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102975 SCANS=541 92.390503 6048.950195 97.028801 69318.601562 104.299004 5408.509766 116.281998 3110.790039 116.956001 3899.090088 117.978996 3527.209961 118.667999 4420.540039 123.055 3477.5 136.061996 1226060.0 160.673996 3389.939941 176.994995 17830.400391 205.656006 3490.580078 232.082001 130454.0 312.049011 18691.099609 329.638 5047.140137 330.05899 32124.199219 367.520996 3404.540039 377.523987 3380.419922 410.024994 83727.796875 428.035004 39817.898438 489.990997 46389.101562 506.048004 22907.400391 508.002014 394858.0 524.057983 17724.300781 604.02301 467013.0 622.03302 310558.0 744.08197 276147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102976 PEPMASS=282.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-glucosamine 6-phosphate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102976 SCANS=542 65.867401 2204.439941 66.758102 2363.919922 86.135597 2053.959961 86.2173 2310.360107 104.310997 3229.679932 104.991997 2318.48999 108.043999 3528.689941 120.966003 81347.5 148.035995 14824.299805 162.977005 16751.0 166.048004 11867.799805 184.057007 9609.639648 192.987 80562.5 197.904999 2403.639893 204.987 3081.73999 209.565994 8918.709961 222.998001 160678.0 228.001999 9177.429688 246.013 17977.599609 246.996002 2587.030029 264.023987 24727.199219 282.033997 230011.0 282.221008 9015.160156 282.278015 3622.639893 END IONS BEGIN IONS TITLE=CCMSLIB00010102977 PEPMASS=260.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-glucosamine 6-phosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102977 SCANS=543 50.306 1969.829956 68.961502 2107.399902 73.969597 2485.02002 80.050201 3535.870117 81.434196 2141.840088 82.418503 2636.919922 84.044998 31310.5 95.382797 1956.609985 98.060501 24590.400391 98.984596 7896.52002 108.043999 20000.099609 109.028999 15781.299805 117.426003 2053.939941 126.055 169629.0 128.044998 1943.26001 144.065994 44272.0 155.587006 2056.800049 186.112 3391.780029 206.020996 58284.300781 224.031006 14534.5 242.042007 11687.099609 254.932999 2726.689941 260.053009 9527.759766 260.196991 8502.780273 END IONS BEGIN IONS TITLE=CCMSLIB00010102978 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102978 SCANS=544 51.800201 738599.0 69.635101 969588.0 71.481003 869996.0 73.0289 10169000.0 75.851196 892442.0 92.4002 1373710.0 117.055 4813570.0 136.061996 648433024.0 211.345993 1765310.0 252.108994 85616496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102979 PEPMASS=405.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Uridine 5'-diphosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102979 SCANS=545 50.6497 2194.429932 55.168499 3920.860107 69.033997 10929.0 69.429901 3094.110107 73.965599 2982.360107 94.116203 2251.080078 97.028702 515079.0 104.303001 3705.409912 113.035004 12874.099609 118.085999 13966.599609 135.145004 2309.800049 176.994995 15015.0 178.951004 3973.889893 227.065994 15666.5 252.582001 2489.76001 274.971985 16348.700195 288.09201 2786.870117 292.980988 4326.540039 307.033997 5128.399902 405.01001 15552.5 405.175995 4434.490234 END IONS BEGIN IONS TITLE=CCMSLIB00010102980 PEPMASS=174.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102980 SCANS=546 51.235298 25184.800781 59.5788 27098.699219 66.254601 22908.900391 66.763603 39211.601562 67.578697 26836.400391 67.665497 26784.400391 71.659599 22540.099609 86.096901 7679460.0 96.9039 29228.300781 112.555 23759.699219 118.348999 33332.601562 128.106995 1491510.0 132.102005 2105820.0 139.604996 26023.400391 139.731995 28083.199219 146.059006 30126.800781 174.054993 426640.0 174.128006 95199.203125 END IONS BEGIN IONS TITLE=CCMSLIB00010102981 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102981 SCANS=547 58.0658 13425.099609 59.5653 7737.950195 60.044998 15895.900391 62.953201 7868.950195 69.070396 15686.599609 70.958397 137692.0 72.937698 41368.300781 84.378304 7983.22998 86.096901 4411040.0 88.968903 36477.199219 90.948097 12732.700195 111.984001 213097.0 113.963997 40784.101562 128.106995 418296.0 128.117996 19962.400391 129.994995 39389.398438 131.973999 9506.669922 132.957993 481607.0 138.091003 18894.300781 138.126999 8098.069824 150.707001 8877.75 150.968002 423420.0 155.973999 87004.101562 156.100998 13640.400391 156.113007 120816.0 156.138 41303.199219 156.156998 10457.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010102982 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-carboxy-1-methylpyridinium CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1 INCHIAUX=WWNNZCOKKKDOPX-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102982 SCANS=548 64.047203 1298740.0 65.0392 2212220.0 66.747299 1030390.0 67.054901 2093360.0 92.049896 18376800.0 92.384804 2109750.0 93.057701 2046150.0 94.065498 72989800.0 96.044701 7824520.0 104.296997 1517210.0 110.059998 53948000.0 121.539001 1324480.0 131.272003 1177790.0 136.009003 1324810.0 138.054993 1152099968.0 138.477005 2001670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102983 PEPMASS=298.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102983 SCANS=549 61.011398 38886500.0 66.825203 1147590.0 69.034103 1756310.0 70.839401 1121300.0 73.950401 1278500.0 75.027 14043700.0 92.377296 1399760.0 97.028702 18250600.0 101.760002 1157790.0 103.022003 2938150.0 118.497002 1208950.0 119.611 1093840.0 136.061996 672468992.0 145.031998 28430100.0 163.042007 33643400.0 208.606003 1221140.0 218.848999 1318210.0 250.285004 1163610.0 298.096008 187172000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102984 PEPMASS=289.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102984 SCANS=550 54.3279 8315.759766 79.984802 12216.5 82.417297 12317.599609 89.948997 9356.459961 92.397102 8613.330078 93.942902 9546.620117 96.995499 92751.296875 97.995003 49130.199219 124.938004 882757.0 136.240005 10683.099609 136.623001 8971.879883 142.947998 865609.0 165.128006 9722.75 168.067993 49661.699219 169.072006 38343.101562 170.979004 66869.601562 176.972 9562.790039 187.093994 103594.0 196.957993 85674.5 201.988998 21908.699219 212.990005 73425.101562 224.990005 44596.300781 243.0 625326.0 252.453003 9671.540039 271.031006 2852550.0 271.080994 608194.0 288.859009 12903.900391 289.041992 1366730.0 289.093994 1345960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102985 PEPMASS=267.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102985 SCANS=551 73.028999 17752.300781 73.968903 8423.400391 98.984497 9727.969727 101.059998 14163.0 107.384003 8237.740234 118.678001 8074.220215 120.966003 240600.0 123.042 1349730.0 136.238998 9550.019531 141.052002 38398.601562 148.998001 61574.398438 174.977005 137689.0 184.889008 10801.799805 184.979996 9565.780273 221.018005 1223090.0 267.059998 100354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102986 PEPMASS=198.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=levodopa CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102986 SCANS=552 63.353401 1826.359985 82.397102 2504.030029 104.282997 2485.399902 107.049004 3546.27002 108.450996 1942.300049 111.043999 4814.129883 122.763 2122.469971 126.331001 2025.23999 135.044006 54631.699219 139.028 4137.720215 139.039001 80794.398438 152.070999 235863.0 157.973999 2635.129883 163.039001 17723.5 181.048996 81045.601562 198.076004 20672.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010102987 PEPMASS=191.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102987 SCANS=553 50.429699 2663.320068 62.9823 39872.800781 66.757698 4004.409912 72.8284 3246.830078 82.418297 4105.779785 89.0056 3249.449951 92.398102 3179.060059 104.305 3716.389893 104.313004 3992.110107 109.378998 3657.26001 118.681 4159.970215 121.768997 2979.919922 129.029007 21553.900391 130.514999 3019.909912 173.018005 33006.800781 191.029007 577299.0 191.153 7113.339844 END IONS BEGIN IONS TITLE=CCMSLIB00010102988 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102988 SCANS=554 50.714298 84876.203125 53.611801 84221.296875 66.078796 105019.0 80.050003 645851.0 80.202904 91923.898438 82.4142 123952.0 92.394699 126250.0 95.036697 173048.0 99.430397 111804.0 104.305 169207.0 107.153999 98046.101562 108.044998 1701000.0 109.927002 97399.898438 118.693001 135911.0 123.031998 384653.0 136.039001 78223904.0 136.233994 140464.0 154.050003 1131880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102989 PEPMASS=136.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102989 SCANS=555 53.039501 1460490.0 54.034599 1523640.0 80.050102 58140000.0 93.202202 317011.0 94.330498 293608.0 95.037003 3636890.0 108.044998 71418896.0 123.031998 7809490.0 126.055 1987620.0 136.039001 111065000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102990 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-glutamic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102990 SCANS=556 51.522701 6507.75 51.5266 6737.259766 56.050201 114992.0 69.488899 7670.100098 73.9561 11734.200195 78.155701 7430.549805 84.044899 4979640.0 89.235199 7277.930176 92.381699 8138.47998 98.669601 7299.549805 102.055 29057.699219 118.663002 8738.799805 130.050003 589990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102991 PEPMASS=192.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-glutamic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102991 SCANS=557 50.415901 1796.869995 62.982399 84451.898438 70.693703 2006.550049 92.3834 2573.449951 97.991501 2202.939941 104.292999 2692.840088 116.285004 2195.659912 124.828003 1906.069946 147.003006 12846.400391 157.988007 2607.199951 174.014008 101764.0 174.664001 2148.5 174.998001 69224.898438 192.024002 158543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102992 PEPMASS=148.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-glutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102992 SCANS=558 50.536301 23746.5 51.9258 22293.300781 54.517601 21079.300781 56.050301 133211.0 60.831699 24493.900391 66.743401 26295.199219 70.955498 20777.699219 73.952698 23164.099609 77.909698 24186.599609 82.678497 21761.699219 84.044998 5282790.0 85.028999 100224.0 98.770302 22649.5 102.055 1366990.0 104.286003 34791.800781 118.444 22955.900391 124.042 29100.699219 130.050003 965072.0 136.214005 39354.0 143.317001 24348.300781 148.059998 200062.0 148.078995 797818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102993 PEPMASS=428.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="adenosine 3',5'-bisphosphate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 INCHIAUX=WHTCPDAXWFLDIH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102993 SCANS=559 51.069199 3085.459961 58.6506 2871.820068 60.548801 2909.98999 63.1651 2551.560059 67.105904 2281.459961 73.9655 2764.310059 82.411797 2417.98999 95.261002 2461.01001 96.325897 2694.679932 97.028702 40703.5 107.473999 3044.330078 120.056 2365.169922 135.875 2695.629883 136.061996 1359660.0 137.044998 3483.090088 144.412994 3019.219971 158.0 3108.889893 168.069 5667.399902 176.994995 12658.200195 212.772995 3124.360107 236.938004 14590.200195 242.294006 3366.699951 312.048004 3952.110107 330.05899 20315.400391 410.023987 27805.0 427.828003 41674.300781 428.035004 744169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102994 PEPMASS=108.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BENZYLAMINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCc1ccccc1 INCHI=InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 INCHIAUX=WGQKYBSKWIADBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102994 SCANS=560 64.333 1799.26001 66.766403 2266.969971 73.977798 2604.649902 75.7304 2386.590088 77.907501 1995.560059 91.054604 203030.0 92.409103 2301.780029 92.431297 1882.680054 108.081001 113881.0 110.059998 2389.840088 END IONS BEGIN IONS TITLE=CCMSLIB00010102995 PEPMASS=612.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ADP-glucose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 INCHIAUX=WFPZSXYXPSUOPY-ROYWQJLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102995 SCANS=561 50.885799 2559.610107 55.7001 2552.090088 58.396599 2500.080078 60.543201 2534.76001 73.959396 3175.139893 81.8414 2614.300049 85.290398 2806.73999 91.373398 2836.560059 97.028801 34418.0 136.061005 27907.0 158.042999 4176.290039 198.975998 16031.700195 200.932007 222753.0 216.987 53408.398438 250.093002 81850.898438 296.953003 84393.398438 314.963013 58683.898438 370.050995 16253.099609 448.968994 4603.689941 450.018005 509973.0 524.677979 3648.649902 612.070984 135821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010102996 PEPMASS=590.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ADP-glucose CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 INCHIAUX=WFPZSXYXPSUOPY-ROYWQJLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102996 SCANS=562 66.748199 2888.060059 73.959602 2940.340088 82.406403 3145.399902 85.125 2783.929932 92.386902 3271.919922 94.724297 2748.27002 97.028702 12303.0 101.227997 2660.22998 108.217003 2620.120117 108.378998 3092.560059 136.061996 450562.0 145.585999 2774.820068 157.981995 3798.76001 219.710007 2871.189941 348.070007 43123.699219 379.192993 2897.350098 420.238007 3537.27002 426.994995 9923.339844 428.036987 495876.0 491.286011 2929.77002 554.596985 3001.830078 590.085022 4682.629883 END IONS BEGIN IONS TITLE=CCMSLIB00010102997 PEPMASS=148.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-acetyl-L-serine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC[C@H](N)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102997 SCANS=563 51.6418 9093.139648 52.5117 8071.919922 60.041599 11706.400391 60.044998 315041.0 70.028999 33323.398438 82.405602 8438.589844 84.044601 15343.400391 85.442101 8567.480469 88.039703 595088.0 88.045898 21096.900391 102.055 17744.099609 106.050003 449111.0 120.081001 17898.800781 124.042 45824.601562 130.050003 31705.199219 131.033997 13361.400391 148.078995 469948.0 148.112 55492.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010102998 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-acetyl-L-serine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC[C@H](N)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102998 SCANS=564 53.464001 2159.72998 54.761299 1754.410034 56.050098 132594.0 60.044998 29512.300781 81.487099 1826.180054 82.413002 1971.579956 84.0448 427622.0 86.006401 10988.700195 88.039703 2493.129883 104.305 2830.050049 118.665001 2416.949951 118.676003 2181.429932 130.050003 114500.0 132.013 2029.079956 END IONS BEGIN IONS TITLE=CCMSLIB00010102999 PEPMASS=136.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dopamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010102999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010102999 SCANS=565 65.039101 5659.069824 68.655602 3795.679932 69.202003 4115.959961 73.2733 4792.160156 82.447304 4164.75 82.883003 4106.890137 89.063103 4286.5 91.054703 735366.0 92.599403 4703.069824 93.057899 20222.099609 108.081001 60604.5 117.179001 4664.359863 118.065002 55053.699219 119.049004 1002380.0 136.022003 60530.300781 136.076004 1474670.0 137.059998 7441.27002 END IONS BEGIN IONS TITLE=CCMSLIB00010103000 PEPMASS=154.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dopamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103000 SCANS=566 56.635502 12612.799805 68.963097 29950.599609 71.952499 77262.796875 73.9683 17311.300781 91.054703 616464.0 92.3955 14511.900391 99.357803 11416.0 105.265999 11982.200195 108.667999 11463.400391 109.065002 78058.398438 109.253998 11212.700195 109.988998 24021.099609 111.092003 22545.199219 118.676003 13488.799805 119.049004 606606.0 130.962997 97451.101562 137.059998 7588950.0 148.973999 104617.0 154.085999 30663.300781 154.134003 19719.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010103001 PEPMASS=110.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypotaurine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)O INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103001 SCANS=567 54.4701 14656.299805 62.797001 14127.0 73.966103 16478.800781 92.016899 813981.0 110.018997 20937.800781 110.027 511980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103002 PEPMASS=92.0164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypotaurine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)O INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103002 SCANS=568 54.651699 1861.359985 59.131599 1993.319946 60.548302 2014.859985 61.629799 2125.949951 62.990501 2084.620117 73.965202 2629.050049 74.0065 9517.179688 79.228203 1863.589966 88.572899 1890.939941 88.818298 1827.27002 92.0168 10484.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010103003 PEPMASS=351.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Guanidinosuccinic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103003 SCANS=569 84.494003 2903.689941 88.039902 5011.740234 118.092003 2472.219971 134.044998 3150.790039 167.225998 2294.0 174.822006 2244.320068 176.065994 141669.0 213.626999 2527.02002 226.858002 2331.25 240.985001 2526.340088 END IONS BEGIN IONS TITLE=CCMSLIB00010103004 PEPMASS=176.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Guanidinosuccinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103004 SCANS=570 59.668098 109393.0 60.053101 143289.0 60.056301 3385890.0 62.209599 96936.101562 70.029297 585241.0 70.153603 101222.0 74.0243 1971630.0 82.415298 134979.0 86.071899 1325590.0 87.055801 222924.0 88.039803 16596900.0 88.827599 103677.0 98.0354 937297.0 99.0084 156758.0 99.019203 165033.0 104.306999 131981.0 106.922997 114673.0 112.051003 3043620.0 116.033997 3542480.0 116.044998 1017130.0 117.017998 106621.0 127.301003 95933.398438 130.061005 2883620.0 131.044998 4943680.0 134.044998 8720350.0 140.044998 226718.0 158.056 3486500.0 159.039993 174602.0 163.007004 92690.101562 176.065994 23895800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103005 PEPMASS=158.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Guanidinosuccinic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103005 SCANS=571 57.935501 18615.400391 60.056301 85693.703125 60.059601 3341.330078 62.903999 2266.169922 70.029404 5360.220215 73.966003 3088.030029 74.0242 11554.799805 75.945999 18568.599609 82.412804 2532.72998 86.0355 4651.009766 87.055801 17917.5 88.039597 10882.900391 92.393898 2579.899902 93.9561 13893.900391 98.0242 3626.350098 98.035202 67038.898438 98.961998 19473.099609 99.008102 4550.049805 99.019302 9351.360352 102.676003 2360.399902 104.305 2396.050049 112.051003 368310.0 113.985001 4724.040039 116.036003 6836.149902 116.045998 85307.5 116.972 340294.0 118.677002 2581.629883 124.084999 2661.120117 126.968002 3281.75 130.061005 4861.470215 131.268997 1984.650024 131.994995 44229.898438 134.959 36609.898438 139.988007 21260.199219 140.044998 30617.900391 148.962006 57231.199219 152.968994 168566.0 157.973999 11481.599609 158.056 260911.0 158.095993 24921.0 158.153 5139.660156 END IONS BEGIN IONS TITLE=CCMSLIB00010103006 PEPMASS=198.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Guanidinosuccinic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103006 SCANS=572 60.056198 32884.5 64.390099 3908.800049 66.754303 4319.819824 66.792198 3475.790039 79.075203 3750.429932 82.038101 179748.0 83.022102 22214.099609 89.248001 3958.959961 95.010498 6788.97998 104.306 4821.259766 112.063004 4886.959961 139.0 138594.0 156.026993 8730.55957 180.037994 285620.0 198.048004 154542.0 198.069 4686.779785 END IONS BEGIN IONS TITLE=CCMSLIB00010103007 PEPMASS=196.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103007 SCANS=573 53.037701 2746.23999 61.4967 3078.25 61.766899 3053.929932 62.633801 3001.75 67.277901 2768.090088 92.403801 3336.659912 100.266998 3038.610107 102.223999 2978.610107 104.314003 3785.719971 130.962997 5059.560059 131.960999 87977.796875 137.106995 6208.27002 148.973999 5926.209961 149.972 93395.703125 152.046997 846653.0 153.979004 13140.799805 154.977005 105155.0 170.057999 20461.800781 172.987 100975.0 174.169006 2733.949951 178.085999 4311.319824 179.117996 35274.199219 193.074005 6302.609863 196.003998 14371.599609 196.037003 425865.0 196.098007 6410.529785 196.143997 19299.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010103008 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103008 SCANS=574 52.3419 485332.0 69.934799 516911.0 82.420303 638405.0 128.048996 1014980.0 130.065002 6322600.0 136.238998 548146.0 146.059998 11747900.0 163.356003 605674.0 174.054993 431335008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103009 PEPMASS=103.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Pentane-1,5-diamine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCCN INCHI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103009 SCANS=575 51.1604 3119.040039 67.054604 4660.850098 69.070396 159296.0 82.4104 3912.709961 83.112 3268.120117 83.870697 3723.5 86.096901 1903820.0 104.301003 4186.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010103010 PEPMASS=171.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103010 SCANS=576 51.046501 3037.77002 54.1782 2547.449951 55.054901 5324.370117 58.122799 2821.139893 69.070503 19069.099609 70.065804 14151.900391 72.044899 120369.0 73.960899 3540.360107 76.061096 2813.73999 79.311401 2672.51001 82.078903 2714.919922 82.574501 2730.379883 83.086098 22273.599609 84.0812 574488.0 85.635803 2588.350098 89.071297 170367.0 92.388 3421.889893 101.108002 37816.0 111.092003 13757.5 112.075996 48274.800781 129.102005 2740770.0 153.102005 142188.0 171.113007 155775.0 171.149002 226941.0 171.162003 3453.909912 171.166 3076.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010103011 PEPMASS=189.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103011 SCANS=577 60.045101 1014700.0 61.997799 183121.0 68.056602 185714.0 71.302597 202689.0 73.965599 198478.0 84.0812 42852400.0 85.065201 1440190.0 92.392197 264250.0 99.860001 191369.0 101.107002 1823970.0 102.091003 290177.0 104.302002 302242.0 105.092003 203927.0 105.329002 232957.0 112.075996 1049220.0 126.091003 6286360.0 129.102005 46240500.0 130.085999 20179500.0 147.113007 8655290.0 153.102005 3199270.0 154.085999 343251.0 171.113007 3038180.0 172.082993 204654.0 172.097 3355760.0 189.123001 18456000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103012 PEPMASS=233.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103012 SCANS=578 62.982399 17164.5 62.9856 2108.76001 74.1483 2130.330078 86.221001 2304.820068 104.300003 2700.27002 122.700996 2278.75 157.636993 2869.629883 189.095993 2411.889893 191.076996 9593.839844 212.548004 3099.330078 233.087006 1209190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103013 PEPMASS=211.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103013 SCANS=579 51.580002 4476.439941 53.7873 5183.77002 54.051498 5132.77002 73.959099 5973.77002 104.297997 7301.950195 123.087997 6172.589844 145.964996 7256.060059 151.084 352727.0 187.503006 5846.680176 187.975998 5666.930176 205.988007 62275.601562 211.104996 472310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103014 PEPMASS=225.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-dl-kynurenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103014 SCANS=580 51.8027 20670.300781 55.070301 22991.800781 60.549198 36051.398438 62.3242 22774.599609 74.0243 260299.0 82.416801 22716.800781 82.648804 23082.699219 88.039497 32625.199219 94.963402 26482.900391 99.007896 224010.0 110.059998 3111430.0 120.043999 161334.0 134.059998 56833.101562 136.039001 445232.0 138.054993 95784.898438 152.070007 963911.0 161.070999 31689.199219 162.054993 2046150.0 166.035004 42466.699219 166.050003 1043310.0 166.065002 33911.601562 172.039993 26167.699219 179.082001 288794.0 180.065002 351263.0 190.048996 933476.0 207.076004 58598.199219 208.059998 3334950.0 225.085999 213457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103015 PEPMASS=247.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-dl-kynurenine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103015 SCANS=581 73.425598 1994.319946 96.005898 71135.101562 161.460007 2102.570068 174.052002 85113.0 230.042007 246934.0 247.046997 11860.0 247.069 208852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103016 PEPMASS=168.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103016 SCANS=582 59.877499 18620.699219 71.436699 17306.800781 73.956001 17552.300781 82.417503 19478.300781 89.316002 18733.199219 93.427696 19842.400391 98.719902 18171.5 122.058998 81044.0 123.011002 25444.599609 140.070007 27652.900391 150.054993 111168.0 168.063995 1402560.0 168.138 28790.900391 168.156006 33794.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103017 PEPMASS=146.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103017 SCANS=583 52.037998 161660.0 52.187 160356.0 54.848301 189913.0 58.266201 196361.0 73.972298 285273.0 81.617798 176579.0 84.5858 195144.0 86.060501 16438300.0 87.044403 870627.0 115.588997 193926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103018 PEPMASS=128.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103018 SCANS=584 63.2855 25615.5 70.026299 25861.199219 73.9664 27258.900391 82.414299 27026.400391 83.861603 24864.400391 86.060501 4180520.0 104.303001 31274.199219 110.603996 24158.800781 125.468002 23613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103019 PEPMASS=174.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103019 SCANS=585 66.762497 4190.459961 70.958504 6729.790039 71.898201 4238.209961 84.9021 3763.929932 85.309303 3733.23999 111.985001 21400.099609 122.852997 3940.5 129.994003 4950.100098 131.973999 49280.800781 132.080994 4663.660156 132.957993 51449.800781 149.985001 19029.800781 150.942001 7956.379883 150.968994 46343.800781 155.973999 37117.699219 173.983994 26805.599609 174.039001 273763.0 174.128006 42600.0 174.147995 8268.19043 END IONS BEGIN IONS TITLE=CCMSLIB00010103020 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103020 SCANS=586 52.073399 26160.599609 59.260899 22977.400391 104.536003 27725.400391 106.065002 26043.400391 109.051003 131702.0 110.035004 600352.0 124.075996 50733.300781 128.046005 294291.0 134.048004 53449.199219 134.059998 583997.0 135.029999 1163050.0 152.057007 19940900.0 153.039993 1918830.0 153.054993 34515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103021 PEPMASS=689.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Stachyose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 INCHIAUX=UQZIYBXSHAGNOE-XNSRJBNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103021 SCANS=587 50.686798 3659.189941 56.6082 3571.439941 65.761497 4112.569824 66.7491 4322.790039 67.000198 4224.72998 92.386902 5358.97998 103.464996 4281.279785 115.709999 4532.149902 185.042007 5968.080078 186.533997 4289.129883 203.052002 26681.699219 208.557999 24591.199219 275.071991 4544.439941 303.007996 5015.040039 305.083008 5771.560059 347.093994 48397.800781 365.104004 284315.0 437.127014 5759.339844 441.093994 4609.990234 467.135986 47839.199219 509.145996 48647.601562 527.156982 1312010.0 689.210022 2771170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103022 PEPMASS=684.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Stachyose CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 INCHIAUX=UQZIYBXSHAGNOE-XNSRJBNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103022 SCANS=588 61.029099 25702.400391 61.2868 2965.610107 66.539803 3021.709961 66.752403 2924.120117 69.034203 3076.139893 69.485199 2997.73999 73.029099 6702.609863 82.4105 3230.570068 85.023201 4247.25 85.028801 91745.296875 91.039299 66977.398438 92.390404 4902.779785 97.028801 27830.300781 100.831001 2841.590088 104.300003 3629.47998 115.039001 3721.530029 118.669998 3507.919922 127.039001 69171.398438 145.048996 99575.296875 160.518997 3325.399902 163.059998 183320.0 289.089996 6305.859863 307.100006 3803.580078 325.112 173690.0 343.122009 18978.800781 487.165009 60035.101562 505.174988 41118.101562 END IONS BEGIN IONS TITLE=CCMSLIB00010103023 PEPMASS=120.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-1-phenylethanol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)c1ccccc1 INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103023 SCANS=589 50.7318 843480.0 53.039299 4500590.0 58.605 859952.0 65.965897 826067.0 72.776901 938799.0 81.411201 827863.0 84.0382 882782.0 91.054604 13535700.0 92.405296 1096280.0 93.070297 37781900.0 95.049797 1197080.0 102.046997 1016190.0 103.054001 149542000.0 112.480003 933692.0 118.065002 2106110.0 120.081001 365721984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103024 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-homoserine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103024 SCANS=590 50.5741 17547.599609 51.606499 16515.099609 52.898701 16519.300781 56.050098 1369110.0 57.8074 16679.699219 59.833801 16435.199219 69.789299 16088.5 71.997704 15751.200195 73.975304 17210.599609 74.0243 179449.0 74.0606 4647860.0 77.263496 16940.5 82.422699 17558.0 84.044701 87198.796875 92.404999 29093.599609 96.9953 155864.0 102.055 183170.0 104.317001 25081.699219 106.495003 17180.400391 118.139 16212.700195 118.689003 18794.300781 120.066002 324504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103025 PEPMASS=138.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-1-phenylethanol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)c1ccccc1 INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103025 SCANS=591 54.513302 13775.799805 57.630299 13560.400391 59.012199 14714.5 103.054001 25526.099609 120.081001 361131.0 138.091003 22807.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103026 PEPMASS=102.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-homoserine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103026 SCANS=592 56.050201 188935.0 74.0242 298478.0 74.0606 141798.0 84.044998 63156.800781 85.028999 20860.0 86.713699 1958.51001 102.055 144983.0 102.092003 5016.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010103027 PEPMASS=244.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103027 SCANS=593 62.2645 118429.0 73.959297 176490.0 82.406197 128171.0 95.0242 133768.0 98.750702 128097.0 112.051003 38840000.0 146.050003 129238.0 164.313995 123137.0 171.804001 125400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103028 PEPMASS=282.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103028 SCANS=594 52.7761 2585.969971 82.407501 2986.0 92.384598 2981.389893 118.662003 3056.570068 118.670998 2454.310059 121.627998 2518.209961 150.005997 6067.339844 239.998001 5410.439941 282.011993 20931.199219 282.048004 197600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103029 PEPMASS=266.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103029 SCANS=595 52.41 22412.800781 65.118301 26543.900391 74.498497 24191.800781 97.637901 29482.900391 114.946999 26809.0 134.031998 10694900.0 155.031006 238459.0 157.990005 37666.5 186.802994 25676.699219 210.804001 47027.898438 223.718002 26306.199219 266.074005 8555440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103030 PEPMASS=487.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103030 SCANS=596 51.8186 293987.0 82.513496 327099.0 95.023697 306445.0 104.294998 380185.0 112.051003 112179000.0 202.975006 295588.0 210.716003 487598.0 244.091995 50880700.0 299.157013 327408.0 487.177002 4343740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103031 PEPMASS=291.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103031 SCANS=597 62.251202 20248.5 65.066399 15934.299805 68.067596 19476.599609 80.340897 19198.300781 89.883797 20352.099609 92.385597 26273.5 95.598099 22152.199219 104.296997 29692.400391 116.318001 19778.0 117.914001 20807.5 132.244003 23198.900391 157.985992 22038.699219 159.028 10061600.0 217.998993 18185.400391 291.069 2536400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103032 PEPMASS=537.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103032 SCANS=598 77.842796 48805.398438 103.778999 49908.300781 104.297997 61461.398438 110.317001 43462.601562 136.225006 79248.796875 137.046005 8807380.0 210.608002 75559.203125 269.087006 1671470.0 287.699005 57358.898438 343.838989 48678.199219 364.278015 68987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103033 PEPMASS=307.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103033 SCANS=599 54.0047 1909.48999 59.288799 2162.550049 61.2616 2377.060059 69.352501 3121.110107 80.748001 2534.459961 84.561897 2433.899902 122.257004 2366.030029 136.225006 2430.419922 147.598999 2683.76001 157.988998 2890.26001 175.001007 82987.898438 204.962997 2480.899902 206.987 2733.669922 208.970001 2568.800049 222.983994 2481.909912 247.992004 4917.169922 264.994995 13246.5 279.981995 10179.400391 283.003998 16493.800781 307.005005 129945.0 307.042999 257008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103034 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103034 SCANS=600 50.7365 54204.898438 57.0341 48664.101562 66.786003 51201.199219 70.537697 50797.800781 84.413399 49608.898438 85.028801 69265.398438 92.392097 77546.601562 130.011993 54365.101562 131.701004 55673.0 133.048996 67116.5 137.046005 15142300.0 137.987 55751.800781 146.875 59266.699219 174.682999 55374.398438 215.0 59069.601562 230.048004 63571.101562 269.088989 472404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103035 PEPMASS=196.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Glucosaminic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 INCHIAUX=UFYKDFXCZBTLOO-TXICZTDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103035 SCANS=601 57.0341 47184.601562 60.044998 184000.0 61.028999 16908.800781 68.050003 104280.0 69.033897 52518.398438 70.029404 13930.099609 72.044998 570475.0 73.029099 70172.0 74.0242 318628.0 80.049797 14862.799805 84.044998 17086.300781 85.028801 203290.0 86.060501 78875.101562 87.044197 12413.099609 96.044701 78278.796875 97.028702 28095.800781 98.060402 60428.300781 104.033997 56088.300781 104.313004 14657.0 112.039001 29449.699219 114.055 410455.0 115.039001 113117.0 116.07 29452.400391 124.040001 17696.199219 132.065002 2667380.0 133.039001 19507.400391 133.050003 312418.0 142.050003 28118.400391 150.076004 836537.0 160.059998 102360.0 178.070999 232963.0 185.440002 12778.400391 196.080994 2029280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103036 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenosine 5'-monophosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103036 SCANS=602 50.8195 1994.469971 70.890099 2370.27002 80.944603 2428.399902 92.399696 2411.120117 95.167603 2500.800049 96.682999 2264.23999 97.028801 17941.5 136.061996 560697.0 199.291 2685.030029 203.339005 2757.290039 228.007004 10151.5 272.078003 29566.199219 289.093994 15656.400391 290.088989 109516.0 348.069 197971.0 348.144989 6617.990234 END IONS BEGIN IONS TITLE=CCMSLIB00010103037 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=epinephrine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC[C@H](O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 INCHIAUX=UCTWMZQNUQWSLP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103037 SCANS=603 57.055099 8202.160156 57.0578 52040.800781 58.0658 45677.300781 68.452202 5944.100098 75.2052 6888.859863 76.529099 7146.279785 82.405403 7355.180176 101.949997 27077.099609 107.049004 93129.703125 109.028 9901.099609 119.959999 7571.310059 120.081001 48067.398438 123.043999 9213.580078 125.058998 6527.609863 127.414001 6195.279785 135.044006 143538.0 135.709 6256.049805 137.059998 28607.900391 148.076004 47280.398438 151.061996 51936.699219 166.085999 1930160.0 173.774994 5699.040039 184.100006 8513.969727 184.181 8951.089844 184.414001 5930.930176 END IONS BEGIN IONS TITLE=CCMSLIB00010103038 PEPMASS=90.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC(=O)O INCHI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103038 SCANS=604 61.029099 8001.970215 70.486099 3735.23999 72.044899 29426.599609 82.426903 4826.350098 90.055298 60804.800781 90.091904 3961.080078 END IONS BEGIN IONS TITLE=CCMSLIB00010103039 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=epinephrine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC[C@H](O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 INCHIAUX=UCTWMZQNUQWSLP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103039 SCANS=605 56.050201 238048.0 57.057899 1272370.0 58.065701 967886.0 58.551498 53043.300781 78.985199 106902.0 79.054901 61933.601562 88.112701 46252.398438 89.524696 51866.5 91.054604 94077.601562 92.391197 58829.0 96.995598 1097580.0 107.049004 2765690.0 108.796997 50661.199219 109.028 281401.0 119.049004 68890.5 120.081001 1425600.0 123.043999 82868.398438 125.058998 111771.0 133.052002 289563.0 135.044006 3446460.0 137.059998 607126.0 148.076996 2855500.0 151.063004 1582200.0 157.998993 58204.898438 166.085999 30414900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103040 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103040 SCANS=606 55.0187 37959.398438 57.0341 165884.0 58.3195 20105.800781 61.029099 24981.400391 63.527802 19524.400391 69.034203 43492.398438 72.586899 20496.099609 73.029297 108585.0 82.420898 24747.099609 85.029099 131553.0 87.0448 25450.300781 92.402702 19591.699219 96.470703 22205.699219 97.0289 47749.699219 104.314003 19804.400391 110.036003 26555.599609 115.039001 210062.0 133.048996 373427.0 136.014008 98168.796875 136.248001 20670.599609 147.563004 20364.099609 153.041 3915540.0 154.024002 22639.300781 158.014999 30644.400391 285.083008 41401.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010103041 PEPMASS=569.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103041 SCANS=607 55.018398 17397.599609 57.034199 39638.0 58.329399 7944.810059 65.603798 7669.680176 69.034103 17635.900391 73.0289 38597.101562 74.3116 9416.799805 82.4198 11249.799805 85.028801 53666.699219 86.663399 7190.02002 87.044502 11555.0 87.936897 6777.77002 97.028999 17125.199219 115.039001 62640.5 133.048996 186446.0 136.014008 18036.599609 153.039993 2089190.0 154.024994 11922.5 210.190994 9684.099609 235.151001 9707.990234 285.082001 1155230.0 417.126007 14097.400391 438.992004 7885.540039 569.153992 18247.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010103042 PEPMASS=323.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103042 SCANS=608 60.6759 2503.070068 77.572403 2375.570068 82.417702 2348.060059 113.706001 2303.530029 186.742004 2413.070068 190.996002 8993.910156 228.681 2294.649902 323.006012 10768.599609 323.037994 274346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103043 PEPMASS=128.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Guanidinobutyric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(=O)O INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103043 SCANS=609 51.299 2214.870117 53.719799 2261.459961 56.050201 3879.889893 56.537498 2308.080078 62.4095 2499.070068 66.4272 2866.969971 69.034103 31358.099609 72.742699 2453.290039 73.962799 2602.530029 83.060898 17944.099609 86.0606 706235.0 104.301003 3738.709961 111.056 134416.0 118.669998 3419.800049 128.082001 539293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103044 PEPMASS=291.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Guanidinobutyric acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(=O)O INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103044 SCANS=610 55.999802 1959.73999 58.065701 2700.52002 81.963997 2586.459961 87.100403 3418.610107 92.399696 3746.52002 96.995598 27992.099609 97.995003 13517.599609 98.992401 16572.199219 136.237 2224.530029 146.091995 17752.900391 158.007996 2688.909912 168.070007 3101.77002 169.070999 4361.399902 170.063995 11543.900391 171.067993 5518.879883 202.983994 9829.799805 203.985992 4888.25 233.153 2433.780029 249.044998 9402.719727 252.487 2964.550049 271.084991 2898.090088 273.082001 226404.0 291.09201 493500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103045 PEPMASS=146.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Guanidinobutyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(=O)O INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103045 SCANS=611 55.824699 354964.0 59.823799 339680.0 60.056301 11848200.0 69.034203 1524800.0 82.413696 437006.0 83.060799 557024.0 86.0606 35664100.0 87.044601 52761000.0 104.070999 13920700.0 111.055 5973620.0 118.675003 372404.0 127.847 371198.0 128.082001 7860180.0 129.065994 2269490.0 146.091995 55059500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103046 PEPMASS=190.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Guanidinobutyric acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(=O)O INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103046 SCANS=612 61.679901 2152.23999 62.338501 2091.77002 62.982399 96461.898438 68.475098 2000.579956 69.146698 2271.459961 69.3545 2280.080078 76.306702 2009.890015 86.987801 3284.659912 86.993599 83017.101562 92.396004 2396.629883 130.024002 233292.0 136.238007 2454.110107 148.033997 75977.796875 148.046997 4006.22998 167.091003 2155.810059 172.046005 32729.599609 173.029999 12563.0 190.056 103839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103047 PEPMASS=203.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Methionine sulfoximine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103047 SCANS=613 50.481201 1920.5 50.580002 1780.969971 51.9799 2009.930054 56.7714 1860.630005 82.422096 2757.639893 96.042198 2036.589966 101.999001 4795.049805 104.314003 2080.899902 120.964996 8964.580078 124.037003 75904.796875 133.548004 2108.189941 135.988007 4366.680176 161.968002 3703.530029 179.977997 20694.699219 203.046005 62758.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103048 PEPMASS=181.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Methionine sulfoximine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103048 SCANS=614 53.551701 11302.5 56.050098 1225420.0 62.990601 41392.699219 68.524902 11128.900391 72.044899 53739.101562 73.966904 15734.400391 74.0242 571670.0 74.0606 1162720.0 80.016899 748579.0 82.4114 14167.0 84.0448 389353.0 85.028702 62781.601562 100.040001 65051.398438 102.055 4635500.0 104.304001 11581.900391 118.031998 11472.799805 136.858994 10872.400391 163.052994 54863.800781 177.417007 12299.0 181.063995 317279.0 181.106003 23122.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010103049 PEPMASS=280.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycerophosphocholine CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1 INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103049 SCANS=615 59.504799 18665.300781 61.7565 18473.300781 63.632999 15026.599609 70.317902 15832.700195 73.966103 21689.900391 78.970497 15610.0 82.411697 17855.5 86.096802 475223.0 97.259804 16733.800781 101.587997 16597.300781 102.291 18888.099609 104.107002 2649370.0 104.305 20195.300781 136.227997 27095.199219 136.238998 18493.5 160.604996 18242.099609 207.089005 17515.699219 210.356995 39287.601562 211.076996 17279.199219 221.018005 4079070.0 280.091003 3385200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103050 PEPMASS=258.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycerophosphocholine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1 INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103050 SCANS=616 50.810398 101063.0 60.081402 1061850.0 63.112999 86926.5 66.7481 105033.0 86.096901 2623090.0 92.387299 109022.0 104.107002 40308000.0 125.0 3674660.0 184.072998 3229570.0 185.410004 110004.0 199.447998 84382.898438 208.147995 374753.0 258.109009 13450500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103051 PEPMASS=142.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminoethyl dihydrogen phosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCOP(=O)(O)O INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103051 SCANS=617 57.286598 2013.5 108.439003 2199.850098 108.907997 2238.25 118.967003 10543.900391 119.553001 2118.300049 136.981995 2240.820068 142.026993 3769.719971 142.123001 2864.030029 END IONS BEGIN IONS TITLE=CCMSLIB00010103052 PEPMASS=310.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetylneuraminic Acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIAUX=SQVRNKJHWKZAKO-LUWBGTNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103052 SCANS=618 51.354301 12992.5 52.8041 12395.299805 62.3106 14264.200195 65.610802 14291.299805 66.756302 14730.799805 78.086197 13245.400391 82.411301 14073.0 82.416702 16552.300781 86.338501 13575.099609 118.677002 17750.0 144.992996 1244510.0 163.003998 19769.599609 167.033997 24574.0 170.061005 196286.0 188.050995 25996.400391 188.070999 784252.0 199.578995 14224.200195 250.093002 14574.5 274.091003 91797.898438 292.10199 25543.599609 310.074005 8441900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103053 PEPMASS=142.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminoethyl dihydrogen phosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCOP(=O)(O)O INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103053 SCANS=619 57.074402 1838.930054 57.6563 1894.699951 67.197601 2000.170044 74.258797 2267.909912 82.396698 1827.199951 83.987099 2021.180054 104.286003 2633.870117 117.442001 2125.360107 118.968002 8350.360352 142.026001 4380.220215 END IONS BEGIN IONS TITLE=CCMSLIB00010103054 PEPMASS=332.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetylneuraminic Acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIAUX=SQVRNKJHWKZAKO-LUWBGTNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103054 SCANS=620 69.550499 2408.810059 74.039497 2214.639893 79.479897 2157.439941 91.569099 2249.629883 104.310997 2307.52002 143.031998 3607.110107 166.975006 18141.800781 176.033005 4280.629883 210.054001 2997.590088 211.057999 9981.990234 212.033005 183139.0 226.067993 5282.580078 228.084 4576.72998 236.052994 3132.100098 244.078995 4452.080078 252.084 10019.099609 254.063004 2828.290039 270.095001 3865.100098 272.072998 21739.400391 288.104004 2843.159912 296.071991 20140.099609 314.084015 198826.0 332.056 106552.0 332.095001 336468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103055 PEPMASS=292.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetylneuraminic Acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIAUX=SQVRNKJHWKZAKO-LUWBGTNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103055 SCANS=621 57.034199 5153.330078 60.045101 50476.398438 61.029202 3980.25 68.050003 33426.398438 73.9702 4107.319824 75.451302 3943.669922 79.054802 4309.060059 80.050301 16860.300781 81.034203 22728.099609 82.065598 7215.569824 84.045097 30713.900391 85.028999 34195.300781 88.039902 3560.350098 92.122803 4129.399902 92.397102 3735.919922 94.0653 4965.910156 94.1623 3636.159912 95.0494 4304.290039 96.045303 4608.819824 96.995697 19450.800781 97.028603 4492.290039 98.060699 18008.0 98.688301 3599.850098 98.992302 33020.800781 103.039001 57420.0 104.310997 4855.919922 106.065002 14363.700195 108.044998 17561.099609 109.028999 7469.029785 110.060997 25953.300781 112.039001 68041.203125 112.045998 4020.050049 120.044998 7169.279785 121.014 4902.970215 121.028999 107800.0 121.038002 4995.459961 122.059998 13763.0 122.717003 3569.659912 123.043999 36222.101562 123.102997 3917.050049 124.040001 24090.5 124.075996 5135.870117 125.023003 6314.040039 126.055 34335.800781 127.040001 6839.569824 128.035004 6295.470215 130.050003 27342.900391 130.145004 3786.25 132.044998 7596.140137 134.059998 20211.199219 136.039001 23013.099609 138.054993 20422.199219 139.039001 3801.870117 140.070999 4153.810059 141.626007 4294.189941 142.050003 4345.660156 145.050003 7489.569824 146.044006 4700.080078 150.054993 36617.699219 151.039001 30741.5 152.070999 15532.5 154.050003 69802.703125 155.033997 9414.94043 166.050003 17758.400391 167.033997 141017.0 168.065994 29156.800781 170.065994 7616.470215 170.080994 22603.199219 172.059998 65440.398438 178.050003 31422.599609 179.033997 53136.199219 182.044006 6512.080078 184.061005 25144.199219 185.044006 6267.160156 186.076004 28364.699219 196.059998 84967.398438 197.044006 89051.203125 204.087997 7115.620117 204.981995 4690.089844 208.059998 4831.839844 214.070999 96322.296875 215.054993 31403.199219 232.080994 119664.0 238.070999 14426.700195 250.091003 70367.398438 256.079987 39649.5 272.07901 5194.509766 274.092987 251590.0 292.101013 347723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103056 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCC[C@H]1c1cccnc1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103056 SCANS=622 51.9547 460486.0 80.050003 24209100.0 82.405098 714285.0 84.0812 39995300.0 92.3862 506120.0 94.065498 967999.0 106.065002 38607900.0 117.056999 5874220.0 120.081001 14796600.0 130.054001 651886.0 130.065002 41446600.0 132.080994 91649104.0 157.869995 543858.0 163.123001 156151008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103057 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-norvaline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103057 SCANS=623 52.9883 35798.898438 58.0658 280374.0 59.073601 246913.0 72.081398 5365220.0 73.966599 39204.300781 76.1922 39133.898438 92.394897 35550.398438 100.014 29105.099609 104.306 43440.5 112.732002 33400.800781 116.322998 33877.0 118.085999 1753230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103058 PEPMASS=692.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DIPALMITOYL CEPHALIN CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42) INCHIAUX=SLKDGVPOSSLUAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103058 SCANS=624 52.4809 3195.350098 53.002899 3889.090088 55.0546 22705.199219 57.070599 250109.0 67.054802 66204.296875 69.070503 50873.601562 71.086098 213447.0 71.092796 4976.22998 71.159203 3374.169922 79.0541 3730.840088 81.065598 5770.660156 81.070396 119781.0 83.086197 87456.796875 85.1017 132569.0 95.085899 180605.0 97.101501 50887.898438 99.116501 4293.120117 109.100998 78162.796875 111.116997 5542.120117 118.699997 4526.680176 123.116997 38956.0 125.132004 4447.879883 134.141998 3543.439941 137.130997 7304.009766 148.908005 3474.72998 158.028 4844.919922 189.927002 3631.050049 221.223999 4262.310059 239.235992 74165.5 273.57901 3700.560059 282.278015 78558.101562 313.27301 48195.800781 436.28299 13919.200195 454.294006 7407.859863 551.502991 2968380.0 692.520996 446183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103059 PEPMASS=489.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:49086 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103059 SCANS=625 60.081402 12675.200195 67.1175 5975.180176 70.632401 5760.620117 82.265099 5323.589844 86.097 103473.0 97.028603 41157.5 101.144997 5577.419922 104.107002 70963.296875 104.311996 7679.5 112.051003 85017.0 118.685997 5901.330078 125.0 32703.400391 166.061005 35932.5 184.072998 2690600.0 200.792007 5326.569824 211.072006 6882.290039 211.093002 7958.459961 226.082001 117833.0 227.867004 5843.140137 246.028 47886.800781 264.039001 1917740.0 280.093994 94312.5 360.059998 1229210.0 378.071014 856845.0 489.114014 2295980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103060 PEPMASS=511.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:49086 CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103060 SCANS=626 50.6395 2657.850098 55.498901 2653.48999 56.050201 2794.639893 61.006199 2933.98999 71.073502 16088.299805 86.096901 182255.0 86.584 3238.110107 90.349602 2745.199951 92.390999 3538.179932 92.397697 3803.100098 97.028702 19847.599609 104.107002 56331.199219 112.051003 30122.599609 134.031998 142026.0 138.597 2940.679932 146.981995 185526.0 147.095993 3128.189941 166.061005 11561.299805 184.072998 3769.580078 206.054993 181718.0 213.998993 3997.75 216.987 5517.379883 226.082001 65060.800781 226.947998 545777.0 230.054001 4756.339844 268.010986 42826.398438 286.020996 41852.699219 322.968994 29885.5 328.029999 116093.0 340.979004 62447.199219 360.052002 4380.77002 382.041992 43806.898438 400.053009 100090.0 452.022003 314964.0 506.561005 3628.25 511.096008 1401970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103061 PEPMASS=308.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glutathione CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103061 SCANS=627 53.177799 2100.100098 57.9342 2627.719971 58.995602 23260.5 63.343899 2385.090088 76.022102 333769.0 76.039803 3756.149902 82.4133 2823.820068 84.0448 75321.703125 86.990799 3054.199951 102.056 2664.129883 104.302002 2930.030029 116.016998 51456.800781 118.675003 3141.51001 125.903 2671.780029 130.039001 4002.070068 130.050003 75988.0 142.031998 27145.099609 144.011002 55185.101562 158.007004 2893.320068 162.022003 315909.0 170.026993 17284.699219 179.048004 624418.0 183.442993 2296.709961 187.054001 11011.099609 204.380005 2508.840088 205.063995 3374.699951 215.048004 22013.800781 233.057999 188551.0 245.059006 33219.0 290.079987 14945.299805 291.062988 25953.900391 308.089996 200074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103062 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103062 SCANS=628 61.725201 70289.101562 85.299896 52984.0 86.097 14252800.0 92.395103 63353.699219 100.059998 55436.800781 123.926003 59237.300781 132.102005 273707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103063 PEPMASS=198.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-selenomethionine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[Se]CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=RJFAYQIBOAGBLC-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103063 SCANS=629 56.050201 2606810.0 60.4193 17209.199219 63.029499 17171.300781 74.024399 146638.0 74.0606 290784.0 79.758499 18529.0 84.0448 43182.199219 85.028801 132162.0 87.297699 16773.5 91.341202 19715.699219 96.940102 70259.898438 102.055 1316020.0 108.955002 1629890.0 109.372002 19277.400391 112.791 17651.400391 122.970001 39142.5 123.950996 362112.0 134.970993 664939.0 149.281006 21703.0 151.996994 3387010.0 152.944 38420.800781 152.981003 163844.0 162.966003 29847.099609 169.940994 31124.800781 169.955994 1112950.0 180.975998 6594180.0 197.985992 340335.0 198.003006 749540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103064 PEPMASS=172.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103064 SCANS=630 50.139801 2398.719971 53.725399 1811.380005 55.715199 2818.969971 56.050098 10030.700195 58.126701 2096.149902 66.767601 2272.169922 72.044998 10477.599609 72.974403 2345.939941 73.048103 3485.360107 73.977303 2053.889893 84.0448 698004.0 87.043999 2670.409912 89.071198 8941.830078 90.074303 4378.279785 91.137802 2227.810059 102.055 283198.0 126.054001 4951.279785 130.050003 1409910.0 136.253998 2263.399902 144.065994 23842.099609 154.656998 2470.800049 172.061005 2698.23999 172.153 30003.699219 172.167999 4756.569824 END IONS BEGIN IONS TITLE=CCMSLIB00010103065 PEPMASS=212.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103065 SCANS=631 60.555901 5168.72998 60.979401 4720.370117 66.764297 5130.419922 73.506798 4954.240234 82.422897 6366.410156 85.091103 4575.72998 92.4067 8601.490234 105.162003 4890.799805 118.689003 6537.72998 124.037003 5744.27002 141.600998 4605.419922 152.031006 9084.240234 158.011002 5680.589844 194.041 16560.099609 206.987 8455.730469 211.630005 4831.209961 212.052994 760307.0 212.212006 10398.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010103066 PEPMASS=190.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103066 SCANS=632 51.7589 4047.97998 64.007301 4179.410156 73.976799 5493.799805 84.0448 391020.0 102.055 270617.0 102.063004 7732.990234 104.317001 5855.689941 118.692001 4632.850098 126.055 5273.200195 130.050003 1441320.0 144.065002 48905.199219 148.059998 235594.0 172.059998 36589.800781 190.050995 5510.319824 190.070007 8559.679688 END IONS BEGIN IONS TITLE=CCMSLIB00010103067 PEPMASS=931.625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103067 SCANS=633 67.411903 4288.22998 76.035599 6413.939941 76.039902 142379.0 79.054497 5941.310059 81.069901 21474.300781 82.4216 5195.209961 83.086098 4887.47998 85.065002 11529.700195 91.054199 6413.700195 93.07 17486.099609 94.177299 5117.080078 95.085403 9562.269531 105.07 23760.900391 107.085999 33456.398438 109.100998 10912.599609 117.069 5587.040039 119.084999 24543.5 121.100998 11257.799805 123.080002 7363.490234 123.115997 8150.439941 125.096001 6851.430176 131.085007 10057.599609 133.100998 21655.400391 135.115997 11954.799805 143.085007 9220.549805 145.100006 25636.199219 147.115997 23179.900391 149.095001 6743.97998 157.100006 26463.699219 158.080994 122642.0 159.117004 52182.101562 161.132004 16520.599609 163.110992 6632.259766 169.100006 11833.799805 171.115997 27282.599609 173.132004 26594.699219 175.110992 6149.140137 175.147995 7362.109863 177.126999 6058.669922 183.115997 29472.900391 184.097 10701.700195 185.132004 30837.599609 187.110992 7843.27002 187.147995 11614.900391 189.126999 5340.680176 189.162994 7508.939941 197.130997 19968.099609 198.112 18016.0 199.147995 72122.101562 201.162994 32976.199219 209.110992 8198.139648 209.132004 170199.0 210.110992 5603.220215 211.147995 50808.101562 212.126999 6516.779785 212.854996 6866.330078 213.126007 6198.259766 213.162994 110446.0 215.179001 18582.699219 223.147995 36116.101562 225.162994 44570.601562 227.141998 128849.0 227.179001 72891.898438 229.156998 25862.0 237.162994 22131.599609 239.179001 21911.800781 241.156998 28515.900391 241.195007 56441.300781 243.173004 26255.300781 249.162003 8889.730469 251.179993 8525.269531 253.197006 5910.640137 255.173004 20290.800781 263.178986 19764.300781 265.192993 8133.649902 267.177002 6001.640137 277.192993 10527.700195 279.209015 7592.689941 281.188995 8852.290039 291.210999 9072.139648 293.225006 33237.800781 295.204987 24213.300781 295.240997 28212.699219 299.945007 5174.97998 302.174011 5058.200195 304.19101 7505.609863 309.256012 23800.599609 318.205994 19899.0 319.199005 8682.44043 319.240997 239266.0 337.251007 525651.0 355.263 8643.610352 365.89801 5326.189941 370.235992 7588.100098 394.27301 20548.800781 412.28299 1564360.0 430.294006 1267080.0 448.304993 674242.0 448.378998 8100.879883 466.315002 1730840.0 583.853027 5300.180176 634.560974 6965.410156 656.677002 4772.910156 772.302002 5202.279785 913.606018 7251.279785 931.622986 464865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103068 PEPMASS=504.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103068 SCANS=634 50.328701 2916.030029 70.6101 3316.689941 92.396698 3406.040039 104.306999 3127.98999 130.108002 3589.800049 156.292007 2911.27002 329.627991 3207.840088 420.03299 2654.649902 424.25 4927.129883 442.263 4714.819824 460.279999 3796.800049 468.240997 13593.299805 486.25 66344.203125 504.269012 2370210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103069 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103069 SCANS=635 72.843002 12701.799805 76.039803 67833.5 127.577003 14445.900391 129.317993 13570.5 147.115997 15377.799805 158.080994 26653.800781 159.117004 23586.400391 165.766998 16038.900391 181.985001 12274.5 199.147995 33559.0 209.132004 84061.5 211.147003 18664.400391 213.164001 59916.101562 214.007004 14944.5 227.143005 32702.800781 227.179993 17153.699219 241.195007 25900.0 315.855011 13942.400391 319.243011 93631.5 337.251007 293945.0 354.169006 14286.0 355.263 54219.699219 373.269989 18437.300781 412.283997 908625.0 412.345001 33058.699219 430.294006 470928.0 448.304993 110160.0 466.31601 118738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103070 PEPMASS=448.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103070 SCANS=636 60.550201 14619.400391 73.967499 19602.800781 75.352097 18894.199219 76.040001 170228.0 82.416397 17719.300781 85.065102 25042.599609 92.393997 19102.599609 93.070396 22132.400391 95.0858 31047.5 105.07 28692.900391 107.084999 55962.5 119.085999 18666.199219 121.100998 17416.5 131.085007 34586.5 133.100998 25084.5 135.115997 19946.300781 136.235992 17344.699219 145.100998 26683.900391 147.115997 22006.599609 157.100998 31519.199219 158.080994 79055.601562 159.117004 52952.5 161.132004 15653.0 171.115997 21993.599609 173.132004 16518.900391 175.147003 15063.400391 183.115997 20075.5 185.132004 54477.601562 187.147995 22478.0 197.130997 25283.400391 199.147995 58191.398438 201.164001 22744.800781 209.132996 171209.0 211.147003 35319.601562 213.162994 113025.0 215.179993 17506.0 223.147995 24607.0 225.162994 26808.900391 227.141998 91231.898438 227.179001 79121.5 239.811996 16726.699219 241.195007 21455.300781 243.175003 17824.800781 273.204987 19099.199219 289.200989 16779.400391 293.229004 23643.5 311.753998 15051.5 319.240997 240938.0 337.252014 563511.0 355.261993 54924.199219 412.28299 1782370.0 417.692993 15214.900391 430.294006 852335.0 448.304993 605543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103071 PEPMASS=583.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biliverdin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1=C(C)C(/C=c2/[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O INCHI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15- INCHIAUX=RCNSAJSGRJSBKK-YKSNQIBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103071 SCANS=637 81.578003 179643.0 87.929802 190732.0 126.023003 204351.0 136.235001 305528.0 207.996002 1538110.0 209.106995 808297.0 225.102005 972625.0 227.117004 1873260.0 237.100998 1427950.0 238.110001 1337930.0 239.117004 922276.0 240.126007 250914.0 241.132004 272533.0 251.117004 1297590.0 253.104004 329149.0 253.132996 2937560.0 255.110992 440441.0 267.112 428969.0 269.096985 318902.0 269.127991 3351040.0 271.106995 1927560.0 271.143005 977483.0 279.112 2328300.0 283.108002 273438.0 284.114014 440941.0 285.122009 1532250.0 287.140015 250672.0 297.122986 84097600.0 298.127991 338707.0 299.138 7252460.0 302.980011 419273.0 330.158997 936463.0 388.164001 248141.0 390.183014 387581.0 402.179993 363868.0 420.207001 236798.0 430.174988 335819.0 436.187988 330613.0 448.186005 247535.0 450.201996 1144700.0 451.209991 2296220.0 465.227997 2047310.0 474.520996 260120.0 477.187012 317713.0 495.203003 871582.0 505.221008 510050.0 506.234985 242428.0 509.213013 494680.0 510.22699 857740.0 523.231018 1955880.0 524.239014 801584.0 538.237976 370700.0 539.26001 917909.0 555.255981 388641.0 565.245972 2110640.0 566.229004 372956.0 568.229004 309730.0 583.254028 234187008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103072 PEPMASS=582.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biliverdin CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1=C(C)C(/C=c2/[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O INCHI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15- INCHIAUX=RCNSAJSGRJSBKK-YKSNQIBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103072 SCANS=638 92.395699 22131.5 101.863998 16308.0 104.307999 16331.299805 140.289001 14468.799805 181.587997 14123.5 211.087006 23596.699219 213.102005 18777.300781 225.102005 147026.0 226.108002 29938.800781 227.117004 110469.0 237.100998 82900.0 238.108994 65642.0 239.117996 103026.0 240.123993 65424.5 251.117996 117179.0 252.123001 59888.601562 253.095993 212031.0 253.132004 154278.0 254.100006 178835.0 265.131989 15974.799805 267.113007 18838.400391 269.127991 16246.599609 271.105988 82172.398438 273.122009 26618.300781 279.112 18859.0 283.106995 35182.398438 284.11499 353277.0 285.121002 56591.699219 286.131012 175646.0 287.140015 18803.199219 295.106995 551878.0 296.109985 565910.0 297.122986 372384.0 298.126007 195254.0 299.138 346019.0 309.122986 53013.398438 315.134003 19421.800781 318.161011 19906.900391 328.144012 30793.0 329.149994 19747.300781 330.158997 82564.898438 331.166992 17698.199219 335.13501 19935.300781 342.15799 60752.601562 343.164001 26428.800781 344.175995 54257.398438 348.141998 17537.599609 355.161987 14633.900391 356.174011 17766.900391 357.183014 68234.203125 386.149994 22676.900391 388.162994 55405.699219 401.17099 64619.199219 402.181 89744.296875 403.184998 35001.199219 416.197998 101745.0 435.178009 309507.0 437.196991 16620.300781 446.171997 34349.0 448.187988 92140.898438 449.196014 252225.0 450.203003 659157.0 451.210999 28215.599609 452.221985 53389.199219 460.196014 22121.400391 462.204987 61318.0 463.212006 209410.0 464.216003 376609.0 465.227997 442747.0 477.230011 34002.199219 478.230011 58894.5 479.242004 521040.0 491.203003 23444.099609 493.178009 17954.400391 494.187988 23995.300781 495.229004 23094.800781 504.213989 20062.400391 505.222992 151214.0 506.204987 34233.699219 507.20401 28554.599609 508.207001 110626.0 509.21701 664161.0 520.241028 21935.400391 521.223999 54331.199219 522.223999 35400.300781 523.231995 1133040.0 537.247009 158816.0 538.255005 983389.0 564.232971 91084.898438 565.218018 17205.900391 567.223022 280547.0 580.577026 16896.900391 581.237976 24364.900391 582.244995 17907500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103073 PEPMASS=150.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Glyceric acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)CO INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103073 SCANS=639 53.635101 1880.02002 62.982399 27630.400391 72.209503 1822.900024 72.3452 1741.97998 82.413498 2883.26001 92.392899 2484.179932 102.975998 6784.109863 104.003998 2180.97998 104.992996 13413.700195 120.987 63078.601562 150.998001 128776.0 151.121994 2729.320068 END IONS BEGIN IONS TITLE=CCMSLIB00010103074 PEPMASS=177.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=serotonin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103074 SCANS=640 54.040401 78699.398438 64.716698 73991.398438 74.747299 81200.703125 82.422401 93768.5 115.054001 97533.203125 118.686996 92853.796875 132.080002 278866.0 139.582993 75591.898438 160.074997 22080600.0 174.248001 75764.0 177.065994 397062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103075 PEPMASS=131.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=agmatine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCCN INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103075 SCANS=641 57.9445 39171.0 60.056301 3339180.0 66.304298 35769.300781 72.081398 10245000.0 75.531898 46092.101562 81.941498 37944.601562 97.076401 610138.0 104.299004 48849.199219 114.102997 2424080.0 116.182999 35075.0 131.128998 932023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103076 PEPMASS=126.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-Aminoethyl)phosphonic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCP(=O)(O)O INCHI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=QQVDJLLNRSOCEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103076 SCANS=642 50.9758 1808.5 68.7714 1916.079956 81.854897 1838.449951 85.347298 1979.630005 97.005302 48926.898438 98.000603 4464.200195 98.984703 27288.900391 108.021004 8895.610352 109.004997 360739.0 118.681 2540.820068 121.016998 3305.959961 126.031998 224378.0 126.111 2887.439941 END IONS BEGIN IONS TITLE=CCMSLIB00010103077 PEPMASS=153.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=agmatine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCCN INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103077 SCANS=643 71.844902 1904.640015 92.387497 2028.449951 98.128601 1916.170044 111.089996 35843.800781 136.225006 2044.079956 153.110992 97807.796875 153.138 3557.73999 END IONS BEGIN IONS TITLE=CCMSLIB00010103078 PEPMASS=134.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-alanine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=QNAYBMKLOCPYGJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103078 SCANS=644 53.253101 1948.709961 63.107498 2079.370117 72.081398 8763.259766 73.006203 2244.379883 92.401901 1977.439941 104.306999 1937.890015 109.119003 1855.349976 128.317001 2147.75 134.018997 57932.898438 134.063004 20615.699219 134.097 3426.719971 END IONS BEGIN IONS TITLE=CCMSLIB00010103079 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Amino-5-hydroxybenzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)cc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) INCHIAUX=QPEJHSFTZVMSJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103079 SCANS=645 65.039101 434561.0 66.7631 33230.398438 68.013603 37730.0 68.050003 31015.099609 80.049797 116809.0 81.034103 130226.0 82.065697 209141.0 92.050003 747535.0 93.033997 408975.0 102.880997 32637.5 104.315002 33723.199219 108.043999 233357.0 109.052002 44269.199219 109.989998 43294.0 110.059998 2078470.0 111.043999 552348.0 114.746002 33635.800781 126.055 274028.0 129.854004 36387.101562 130.962997 161527.0 136.039001 1581930.0 136.050995 52886.5 136.246002 30885.0 137.022995 169438.0 148.973999 128729.0 154.050003 21255900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103080 PEPMASS=90.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103080 SCANS=646 66.742699 8102.720215 73.952599 8775.080078 75.655998 5517.580078 76.218102 5786.660156 81.473198 5797.450195 90.055496 32277.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010103081 PEPMASS=90.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=QNAYBMKLOCPYGJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103081 SCANS=647 53.160999 5364.430176 59.2099 4385.680176 90.055099 11687.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010103082 PEPMASS=134.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103082 SCANS=648 55.159901 2130.199951 58.483002 1665.140015 60.313301 1784.800049 72.081398 14547.799805 73.955803 2873.429932 82.767403 2030.819946 92.3787 2260.360107 92.697098 2057.110107 109.625999 1778.410034 134.018997 32798.800781 134.063004 29302.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010103083 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103083 SCANS=649 50.336201 56612.800781 51.763401 59357.699219 59.805401 71188.0 62.283401 55243.199219 66.515198 59198.5 73.963402 98661.398438 74.024498 106431.0 92.3881 101226.0 104.299004 81950.101562 118.065002 643442.0 130.065994 80546.203125 132.080994 485067.0 142.063995 70945.703125 144.080994 1691930.0 146.059998 9432590.0 157.990005 74719.203125 159.091003 1096740.0 160.074997 79215.898438 170.059998 471006.0 188.070007 17795300.0 205.097 286871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103084 PEPMASS=180.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103084 SCANS=650 53.0392 67624.703125 82.432899 14921.400391 95.049698 23493.699219 104.328003 16042.700195 105.033997 8097680.0 115.896004 15406.099609 119.314003 13913.599609 134.059998 16575.400391 136.259995 15538.299805 162.057007 12946.200195 180.063995 31946.0 180.102997 27105.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010103085 PEPMASS=154.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dl-Octopamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 INCHIAUX=QHGUCRYDKWKLMG-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103085 SCANS=651 51.000401 2448.330078 59.049702 2657.070068 68.962898 3468.030029 73.9674 2655.149902 89.023903 2650.780029 91.054604 197477.0 99.432503 2184.030029 104.302002 3140.040039 109.066002 3239.01001 109.989998 3264.550049 118.065002 11458.5 119.049004 211111.0 123.011002 39011.699219 130.962997 18674.099609 136.076004 489256.0 137.070007 3932.040039 140.800995 2807.449951 148.973007 23856.699219 153.979004 2961.179932 154.052994 74834.703125 154.085999 4840.720215 154.121002 2886.610107 154.141006 2560.679932 154.158005 2695.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103086 PEPMASS=136.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dl-Octopamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 INCHIAUX=QHGUCRYDKWKLMG-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103086 SCANS=652 61.147598 790194.0 65.039299 1327140.0 66.056999 896372.0 76.579597 1007420.0 78.900597 920688.0 79.2342 766425.0 79.714897 970587.0 85.435799 1268870.0 91.054703 244854000.0 92.777603 929203.0 107.049004 6302510.0 108.081001 1490470.0 109.065002 4626990.0 118.065002 9253220.0 119.049004 105317000.0 136.076004 111609000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103087 PEPMASS=506.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103087 SCANS=653 54.765202 5201.589844 73.979103 4882.060059 80.746498 4536.899902 82.427002 5420.089844 83.162498 4751.870117 84.843201 4901.25 89.366402 5436.450195 130.977005 7196.430176 140.957993 4672.680176 148.003998 1204100.0 151.955994 5881.140137 236.309998 4865.549805 268.326996 5376.379883 363.265991 5921.810059 440.419006 5826.640137 488.279999 1896070.0 506.290009 1535220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103088 PEPMASS=466.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103088 SCANS=654 55.054901 242891.0 57.444599 163807.0 59.7687 173395.0 67.054802 1000580.0 69.070503 367991.0 79.054703 218523.0 81.070396 2766550.0 83.085899 994761.0 85.0653 190198.0 93.070198 1252920.0 95.085899 3771620.0 97.101898 200715.0 104.315002 185749.0 105.07 595856.0 107.085999 2454430.0 108.011002 603366.0 109.100998 2421260.0 118.688004 190570.0 119.085999 814195.0 121.100998 3229630.0 123.116997 692902.0 125.023003 171030.0 126.022003 20726900.0 131.085007 233491.0 133.100998 1554340.0 135.117004 4587490.0 137.095993 212229.0 145.100998 739107.0 147.117004 1631940.0 149.132004 4210180.0 151.110992 368024.0 159.117004 1590340.0 161.132004 1437040.0 163.110992 707534.0 163.147995 2490630.0 173.132004 867279.0 175.147995 880409.0 177.126999 2748910.0 177.164001 1155080.0 187.147995 928769.0 189.128006 179827.0 189.164001 1631360.0 191.143005 919283.0 191.179001 207870.0 199.147995 262802.0 201.164001 801359.0 203.070999 180502.0 203.179001 1278510.0 205.158005 234544.0 208.063004 2618570.0 213.162994 1581270.0 215.179001 335121.0 217.195007 1257430.0 222.078995 1075250.0 227.179001 1077080.0 231.173996 294307.0 231.210007 280889.0 234.078003 232802.0 236.093994 255763.0 241.194 764194.0 245.188995 227854.0 260.092987 206862.0 262.110992 291811.0 274.401001 154044.0 276.126007 1132710.0 288.126007 811497.0 290.141998 848368.0 302.143005 1420910.0 304.157013 338117.0 316.157013 420850.0 318.174011 279804.0 323.27301 5564750.0 330.171997 884239.0 332.187988 197241.0 341.28299 9904120.0 344.190002 701032.0 356.186005 326051.0 358.205994 192615.0 370.20401 1137850.0 384.220001 828853.0 436.042999 174491.0 466.298004 79757600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103089 PEPMASS=484.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103089 SCANS=655 69.286102 4157.350098 73.974503 4339.27002 81.070801 5145.72998 104.315002 5207.779785 105.07 4496.75 112.579002 3882.709961 116.929001 4025.75 121.100998 4648.649902 126.022003 56483.398438 135.117996 4998.589844 147.117004 6177.290039 149.132004 5124.109863 152.175995 4950.390137 317.691986 4256.430176 323.273987 7540.930176 341.283997 34533.898438 441.02301 4481.350098 446.553986 3776.0 466.298004 270783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103090 PEPMASS=501.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103090 SCANS=656 53.163101 2453.629883 73.976402 2402.870117 92.405502 2261.199951 100.952003 2401.209961 104.319 3970.27002 108.568001 2254.100098 126.023003 6086.049805 136.253006 3025.090088 141.934006 2622.070068 149.783997 2601.399902 155.091995 2739.149902 259.537994 2885.949951 322.643005 2923.01001 466.298004 51469.398438 484.308014 5726.620117 END IONS BEGIN IONS TITLE=CCMSLIB00010103091 PEPMASS=967.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103091 SCANS=657 67.054703 161302.0 69.070396 31041.900391 79.054802 128908.0 81.070396 689107.0 82.422997 22617.400391 83.085999 159526.0 85.0653 446581.0 91.054802 95355.5 93.070297 299557.0 95.085899 705535.0 97.064499 24617.5 97.1017 31442.400391 104.32 25025.300781 105.07 191330.0 107.085999 551956.0 108.012001 212706.0 109.100998 499390.0 117.07 41741.898438 119.085999 212344.0 121.100998 728652.0 123.080002 39059.199219 123.116997 218508.0 125.096001 37259.699219 126.022003 8310520.0 131.085999 110555.0 133.100998 290397.0 135.117004 1262520.0 137.132004 92128.101562 145.100998 225397.0 147.117004 416750.0 149.095993 39771.601562 149.132004 1044440.0 151.110992 156963.0 151.147995 25171.099609 157.100998 43885.101562 158.020004 31570.800781 159.117004 401945.0 161.132004 479059.0 163.112 273567.0 163.147995 635148.0 165.126999 113805.0 171.115997 40480.800781 173.132004 249353.0 175.147995 414516.0 177.126999 761821.0 177.164001 318766.0 179.143005 103146.0 181.089005 25083.900391 185.132004 104850.0 187.147995 418397.0 189.164001 528717.0 191.143005 372963.0 193.158005 34514.800781 199.147003 224612.0 201.162994 304529.0 203.143997 28543.5 203.179001 436805.0 205.158005 215071.0 208.041 27319.300781 208.063995 783371.0 208.085007 46123.601562 213.164001 573792.0 213.789993 37514.5 215.179001 356072.0 217.158005 117149.0 217.195007 345952.0 219.173996 145400.0 222.078995 270685.0 227.179001 464478.0 229.195007 283576.0 231.173996 271057.0 231.210007 97388.203125 233.188004 92606.5 234.080002 94919.601562 236.095001 128302.0 241.195007 383351.0 243.210999 144161.0 245.188995 252082.0 245.227005 99938.296875 247.205002 34095.101562 248.095001 112293.0 250.110001 38327.0 253.194 41085.199219 255.210007 120768.0 259.205994 189769.0 260.095001 47569.898438 262.109985 189657.0 267.209991 111299.0 270.075012 26267.0 274.112 46330.101562 276.126007 327955.0 281.226013 35657.898438 285.221008 30129.800781 288.123993 168395.0 290.140991 267566.0 297.256012 40218.699219 299.273987 98291.898438 302.141998 376045.0 304.157013 259864.0 313.290985 29514.099609 316.156006 177685.0 318.171997 166323.0 323.27301 2539410.0 330.173004 210959.0 332.19101 43390.800781 341.28299 3266790.0 342.174011 82474.101562 344.187012 213322.0 356.187988 179854.0 358.204987 127389.0 370.203003 246483.0 372.225006 31166.199219 384.220001 301801.0 410.234009 45254.699219 448.286011 30442.5 463.697998 36720.5 466.298004 41355900.0 484.308014 6506530.0 949.594971 129122.0 967.609985 9205300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103092 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Palatinose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103092 SCANS=658 56.639801 2423.97998 59.081799 2401.709961 61.206799 2361.699951 66.752403 2330.679932 92.390999 4005.02002 98.148598 2733.620117 100.386002 2339.580078 127.581001 2171.439941 142.248001 2456.27002 146.535004 2701.570068 157.996994 2691.0 203.052994 28032.099609 275.072998 14838.5 365.105011 740361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103093 PEPMASS=360.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Palatinose CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103093 SCANS=659 69.034401 2918.530029 73.961899 2567.01001 84.829498 2521.219971 85.028801 23482.599609 92.389297 2607.459961 94.264297 2226.120117 97.028999 24780.900391 118.669998 2366.72998 127.039001 20853.300781 136.223007 2767.77002 145.048996 28812.099609 157.994995 2936.810059 163.059998 5608.970215 216.110001 2864.27002 217.951004 2606.699951 259.07901 3802.76001 342.141998 3572.050049 360.149994 15308.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010103094 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103094 SCANS=660 53.039101 470024.0 55.948601 319507.0 59.036098 338582.0 62.162899 370223.0 63.464901 340339.0 63.605301 356529.0 66.754097 542681.0 68.050301 563870.0 73.155296 365822.0 75.652298 381581.0 78.0345 2327510.0 79.042297 501893.0 80.050102 21614700.0 96.0448 13408100.0 104.307999 381614.0 124.039001 278368992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103095 PEPMASS=149.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Imidazole-4-acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cnc[nH]1 INCHI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) INCHIAUX=PRJKNHOMHKJCEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103095 SCANS=661 65.039398 4587.370117 66.419601 2187.439941 82.4627 2224.070068 92.400101 2298.01001 121.028999 27272.199219 149.022003 81451.296875 149.080994 45237.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010103096 PEPMASS=127.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Imidazole-4-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cnc[nH]1 INCHI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) INCHIAUX=PRJKNHOMHKJCEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103096 SCANS=662 50.479 121129.0 54.034801 108390.0 54.056599 106082.0 68.476501 114026.0 69.3685 102785.0 75.759804 111661.0 81.045197 57336500.0 99.055496 1190710.0 118.474998 116056.0 118.684998 158979.0 127.050003 10091500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103097 PEPMASS=171.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Imidazole-4-acetic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cnc[nH]1 INCHI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) INCHIAUX=PRJKNHOMHKJCEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103097 SCANS=663 55.054798 2494.830078 55.4557 1960.939941 56.4548 1997.890015 62.085499 1935.380005 62.982399 93444.796875 63.819 2060.22998 72.044998 105041.0 73.628304 2374.620117 83.085999 26470.400391 89.071404 168953.0 104.035004 11882.599609 111.670998 2188.860107 122.091003 2226.75 127.024002 15121.299805 136.024002 2196.48999 158.009003 2723.689941 171.014008 374982.0 171.098999 3259.300049 171.149002 229312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103098 PEPMASS=159.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=allantoin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC1N=C(O)N=C1O INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103098 SCANS=664 61.040298 884199.0 63.307701 12493.900391 66.754204 16268.200195 73.040199 305853.0 74.292503 13377.599609 82.412903 14858.099609 88.051003 85711.296875 99.019203 470381.0 100.916 13344.799805 101.429001 13509.200195 104.128998 12879.400391 116.045998 290163.0 118.667999 19561.300781 130.966995 24208.5 148.977005 32394.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010103099 PEPMASS=176.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cis-4-Hydroxy-D-proline CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103099 SCANS=665 50.476898 2627.659912 56.798901 1992.099976 60.991199 2137.189941 62.9786 4046.689941 62.9823 109030.0 68.352798 2239.860107 73.967499 2144.98999 92.397102 2300.560059 93.5336 1952.880005 100.612 1955.609985 104.306 2378.100098 116.991997 8861.910156 129.104996 3274.23999 176.029007 617949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103100 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cis-4-Hydroxy-D-proline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103100 SCANS=666 58.065899 154969.0 66.754402 29628.900391 68.050102 2586770.0 73.963699 31878.699219 84.708199 24799.5 86.060501 15006800.0 86.268799 26799.300781 89.491798 25389.0 92.394798 30980.800781 94.170799 30422.599609 118.675003 46776.398438 132.065002 2295190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103101 PEPMASS=154.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cis-4-Hydroxy-D-proline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103101 SCANS=667 57.365299 1945.119995 58.423801 1855.719971 69.477898 1894.5 104.303001 1747.949951 137.108994 2024.069946 139.408005 2043.52002 154.046997 120604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103102 PEPMASS=176.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Hydroxyproline CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103102 SCANS=668 64.486 2275.23999 82.414001 2800.820068 104.304001 2063.25 129.104996 2707.419922 159.651001 2159.600098 176.029007 390750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103103 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Hydroxyproline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103103 SCANS=669 55.229 28322.0 58.065899 63469.898438 63.4692 29846.300781 68.050201 3625170.0 82.418999 33460.398438 82.425797 33453.5 86.0606 11268800.0 92.403503 43065.800781 114.055 244636.0 126.703003 35072.0 132.065994 3640530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103104 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-4-hydroxy-proline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CC(O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 INCHIAUX=PMMYEEVYMWASQN-BKLSDQPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103104 SCANS=670 51.9622 31565.400391 58.0658 125639.0 59.0126 32443.599609 68.050201 3875530.0 73.857101 29884.599609 73.8871 30861.300781 73.967903 38284.300781 82.415703 50848.300781 84.811897 37013.5 86.0606 11582500.0 92.396797 33946.0 97.142998 32186.5 114.055 271744.0 132.065994 4062270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103105 PEPMASS=176.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-4-hydroxy-proline CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CC(O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 INCHIAUX=PMMYEEVYMWASQN-BKLSDQPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103105 SCANS=671 54.096699 2106.379883 79.133499 2087.879883 81.156898 2072.429932 82.291496 2103.689941 95.249001 1911.300049 104.309998 2078.149902 105.730003 2142.72998 118.686996 1887.859985 176.029007 360399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103106 PEPMASS=184.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:39547 CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)C[C@H](O)CC(=O)O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103106 SCANS=672 82.408501 39138.601562 87.093903 36226.0 125.021004 7974250.0 129.460999 38219.699219 136.229004 38827.898438 143.031006 60221.5 175.869995 40598.898438 184.093994 2051290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103107 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:39547 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)C[C@H](O)CC(=O)O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103107 SCANS=673 57.0284 535249.0 57.0341 1146000.0 59.253601 615986.0 60.081402 65086200.0 60.544701 542864.0 63.3288 572099.0 66.750603 588390.0 68.0271 534470.0 73.958 626577.0 73.962601 538471.0 75.993401 535542.0 79.300598 742468.0 82.4086 661484.0 85.0289 16543500.0 95.381897 598671.0 102.092003 20069900.0 103.039001 81932400.0 109.766998 561858.0 118.669998 551693.0 127.802002 586561.0 136.227005 667065.0 150.022995 547460.0 157.992996 725773.0 162.112 299702016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103108 PEPMASS=212.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-METHOXY-L-TYROSINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 INCHIAUX=PFDUUKDQEHURQC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103108 SCANS=674 66.767303 80421.796875 76.293602 62081.5 82.427803 74898.703125 91.054604 90341.5 93.033897 100990.0 98.407799 65885.398438 104.321999 84792.0 106.065002 146863.0 111.043999 309546.0 119.049004 318877.0 121.065002 409872.0 125.050003 121086.0 125.059998 1608530.0 130.128006 66456.898438 134.059998 799133.0 149.059998 8986740.0 151.076004 229911.0 153.054001 10674700.0 166.085999 9560630.0 177.054993 741612.0 184.195007 69843.601562 195.065002 8211400.0 212.091995 866029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103109 PEPMASS=102.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-Aminocyclopropanecarboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1(C(=O)O)CC1 INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103109 SCANS=675 56.050201 771873.0 56.2799 3106.76001 73.971397 4126.939941 82.689697 3208.73999 102.055 4725.97998 102.092003 5515.140137 END IONS BEGIN IONS TITLE=CCMSLIB00010103110 PEPMASS=146.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-Aminocyclopropanecarboxylic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1(C(=O)O)CC1 INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103110 SCANS=676 60.063801 2048.929932 66.753502 1882.930054 88.522499 1989.160034 92.393402 2556.040039 104.302002 2544.879883 115.787003 2024.160034 118.644997 2050.449951 132.453995 2340.659912 138.899994 2109.01001 146.018997 123012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103111 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-2-Aminoadipic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=OYIFNHCXNCRBQI-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103111 SCANS=677 50.898998 2221.469971 55.018501 15370.900391 55.054901 2170.219971 56.050201 13353.5 64.407997 2401.050049 70.065804 28628.300781 71.049698 3491.429932 84.880798 2306.199951 87.752899 1980.439941 89.477203 2164.060059 98.060402 717158.0 99.044403 13317.200195 116.070999 279535.0 118.688004 2410.800049 120.964996 9448.299805 136.751999 2414.090088 144.065002 203153.0 156.962006 2843.129883 162.059006 4006.129883 162.076004 58653.800781 162.091003 3699.179932 162.113007 3063.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010103112 PEPMASS=204.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Mannosamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103112 SCANS=678 60.0452 46130.199219 61.029202 35008.300781 63.853001 19449.900391 63.967098 19018.900391 73.319397 17109.0 75.140701 19005.300781 81.034103 44348.800781 84.044899 843906.0 92.3983 26974.900391 96.044899 255233.0 97.028702 99996.203125 98.060501 331976.0 99.044601 24496.0 109.028999 142300.0 111.994003 20772.699219 118.678001 24500.099609 126.055 1966940.0 127.039001 111721.0 131.867996 19161.199219 136.240997 22681.0 138.054993 4624700.0 144.065002 1195500.0 154.654999 19480.099609 168.065002 798965.0 186.076004 358877.0 204.087997 200799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103113 PEPMASS=244.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Mannosamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103113 SCANS=679 55.855999 20807.800781 59.315601 21408.699219 63.7463 23786.699219 66.758499 30024.800781 67.565598 26710.900391 92.4011 36298.300781 93.387001 23605.0 124.037003 201908.0 143.031006 163143.0 148.037003 36421.898438 148.753998 27198.199219 214.128998 27048.5 226.067993 1108740.0 244.078995 11447800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103114 PEPMASS=222.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Mannosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103114 SCANS=680 54.269798 1841.550049 55.3936 2297.330078 56.2323 2689.310059 66.758301 2678.98999 69.862503 2078.370117 71.9142 2173.949951 74.883698 2215.590088 81.034302 3390.199951 84.044998 24198.300781 88.538399 2065.469971 96.0448 12924.700195 97.028702 3409.360107 98.060402 14187.099609 108.043999 3011.189941 109.028999 5252.060059 122.718002 2102.300049 126.043999 3139.530029 126.055 91473.296875 127.039001 4691.970215 129.337997 1970.459961 138.054993 249629.0 144.065994 67527.601562 144.154999 2118.280029 168.065002 48733.0 185.442001 2234.189941 186.076004 36120.699219 204.087006 14726.299805 222.115997 4797.419922 222.149002 4216.330078 222.197998 2662.76001 END IONS BEGIN IONS TITLE=CCMSLIB00010103115 PEPMASS=204.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-GalNAc CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103115 SCANS=681 56.050201 20947.199219 56.937599 19828.900391 60.044998 736231.0 63.734299 17470.599609 63.903599 18968.199219 67.1026 23616.099609 68.050003 30176.5 72.0448 75741.5 73.314796 20267.5 80.050003 46714.398438 81.0336 28779.599609 84.0448 1529410.0 84.050499 52083.0 96.0448 588069.0 97.028603 262881.0 98.060402 610768.0 99.043503 24643.099609 100.074997 20765.699219 104.317001 29486.300781 108.043999 170139.0 109.028999 120574.0 114.054001 25446.199219 116.070999 25406.599609 122.907997 22968.599609 124.245003 20013.0 126.055 3670430.0 127.029999 20119.099609 127.039001 207884.0 138.054993 1825640.0 144.065002 2258210.0 150.054001 31990.699219 168.065002 406436.0 186.076004 679205.0 204.085999 279388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103116 PEPMASS=244.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-GalNAc CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103116 SCANS=682 60.555599 17549.699219 66.900002 16742.699219 73.878197 13818.700195 73.975098 13833.400391 74.253098 16877.599609 92.405899 18152.800781 104.317001 22811.0 128.274994 13897.099609 143.031006 18508.699219 164.294998 16322.700195 210.800003 63227.398438 226.067993 483156.0 242.578003 18942.199219 244.078995 8156340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103117 PEPMASS=222.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-GalNAc CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103117 SCANS=683 60.044899 96233.0 60.047798 5175.950195 68.050102 6380.459961 71.900497 4594.180176 80.050102 6309.77002 82.428299 5417.779785 84.0448 103815.0 92.413696 4751.810059 96.044502 75068.796875 97.028603 35757.101562 98.060204 52645.898438 98.066498 5716.040039 103.200996 4760.359863 108.043999 23727.800781 109.016998 5326.029785 109.028999 8015.02002 114.056 6952.759766 126.055 390600.0 127.039001 28204.699219 138.054993 246179.0 138.067001 8221.769531 144.065002 322826.0 150.054993 6024.52002 168.065002 101868.0 186.076004 286266.0 198.367996 5115.72998 204.085999 139948.0 213.927994 6251.990234 220.714996 6267.240234 222.147995 8434.490234 END IONS BEGIN IONS TITLE=CCMSLIB00010103118 PEPMASS=464.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103118 SCANS=684 51.6236 2723.77002 52.132 2635.909912 54.0956 2701.719971 60.558998 2913.949951 60.985199 2642.149902 64.496399 2715.889893 79.9562 2553.800049 92.410896 4107.939941 101.733002 2799.449951 115.633003 2734.939941 118.697998 3378.610107 120.043999 35854.0 121.565002 2800.290039 126.902 2956.399902 160.279999 2612.790039 176.057007 27162.0 187.591995 3016.949951 198.039001 205625.0 199.046997 3094.0 230.085007 2723.219971 289.07901 82183.898438 295.093994 163976.0 313.105011 27463.900391 317.075012 616605.0 334.10199 12217.200195 335.085999 163974.0 366.981995 3364.429932 446.118011 59854.800781 464.128998 2150050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103119 PEPMASS=883.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103119 SCANS=685 62.042999 4191.509766 66.763802 4244.450195 71.7062 4419.930176 79.3582 4470.950195 82.4384 3991.870117 86.977501 4703.890137 104.320999 5483.970215 108.056 5291.640137 114.040001 4806.870117 118.697998 4777.439941 120.044998 189157.0 176.039993 7294.47998 176.057007 154054.0 269.11499 14087.200195 295.093994 3961940.0 313.104004 351914.0 319.346008 5216.209961 424.13501 31337.900391 442.145996 998860.0 449.118011 4714.399902 628.304016 4497.390137 883.288025 508938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103120 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103120 SCANS=686 52.109901 6095.709961 62.3839 5051.02002 92.411102 7367.350098 96.339203 6676.120117 108.347 6683.47998 115.410004 5840.629883 118.695 7084.97998 120.044998 230405.0 131.380997 5935.330078 136.261002 10116.599609 176.056 204018.0 211.932007 6747.589844 267.062012 7323.700195 295.092987 1676810.0 305.097992 9092.830078 313.104004 159867.0 442.144012 40788.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010103121 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-tyrosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103121 SCANS=687 55.456402 5518.310059 62.047901 4848.5 74.968002 4776.290039 75.167801 4996.149902 77.574303 4923.470215 84.279099 5212.0 91.054703 83079.296875 95.0495 30466.900391 100.112 5935.220215 111.092003 7418.540039 119.049004 348898.0 121.065002 11428.099609 123.043999 620311.0 136.076004 1699640.0 136.261993 5565.189941 137.059006 5169.649902 137.106995 9991.950195 147.044006 335612.0 164.074005 5807.569824 165.054001 780540.0 165.139008 19923.800781 182.080994 74488.0 182.100006 9654.629883 182.164993 11236.5 182.190002 80541.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010103122 PEPMASS=226.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-tyrosine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103122 SCANS=688 70.087303 2147.610107 104.330002 2824.51001 118.696999 2106.879883 188.371002 2193.26001 199.485001 2284.389893 226.044998 399686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103123 PEPMASS=324.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103123 SCANS=689 62.879902 1983.939941 63.1049 2143.909912 69.9571 2171.23999 82.43 2646.949951 129.442001 2207.209961 136.263 2605.620117 146.843994 2652.090088 158.029007 2629.050049 324.286987 758719.0 324.322998 34191.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010103124 PEPMASS=302.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103124 SCANS=690 51.683102 1030820.0 55.054901 6434040.0 57.070599 2774920.0 60.045101 120303000.0 61.691101 1074880.0 67.054703 8114110.0 69.070503 6238670.0 70.065498 1118470.0 71.085999 1957480.0 74.505699 1438290.0 81.070396 17169000.0 83.085899 8499210.0 92.411903 1181640.0 95.085899 18844600.0 97.101303 6965920.0 109.100998 12266500.0 111.116997 2680660.0 123.116997 4659720.0 152.505997 1372650.0 178.014008 1144490.0 178.362 1121390.0 211.537003 2041000.0 240.268005 7148310.0 254.283997 16081800.0 266.28299 18684800.0 284.294006 184663008.0 289.303009 1172610.0 302.304993 125519000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103125 PEPMASS=284.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103125 SCANS=691 55.055 1158160.0 56.050301 389191.0 57.070599 930970.0 58.065701 68478.398438 60.045101 12461000.0 63.6558 53019.898438 67.051003 107322.0 67.054901 2911430.0 68.045197 56318.0 69.070602 2188810.0 69.0746 71833.703125 70.065804 738042.0 71.049797 506253.0 73.982399 59738.101562 74.061096 69132.398438 77.516701 55512.5 79.055 110792.0 81.070503 3778500.0 83.086098 2173050.0 85.1017 334170.0 92.412201 75740.0 95.085999 4771660.0 97.101601 1718610.0 109.100998 2510070.0 111.116997 592820.0 117.328003 57556.101562 121.170998 57716.300781 123.116997 616297.0 136.266006 58783.199219 137.132004 128737.0 140.987 58246.101562 144.906998 60774.601562 200.313995 66774.398438 211.341003 75077.5 240.268005 404661.0 249.257996 70411.898438 254.283997 6403880.0 266.283997 2770940.0 267.268005 232157.0 284.294006 65793300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103126 PEPMASS=176.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Norspermidine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCNCCCN INCHI=InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 INCHIAUX=OTBHHUPVCYLGQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103126 SCANS=692 58.000198 191739.0 59.6427 205975.0 66.762398 215193.0 95.365501 211908.0 100.093002 387973.0 103.494003 201493.0 104.311996 203815.0 111.081001 2930540.0 114.072998 1973950.0 129.104996 151634000.0 140.078995 5780380.0 154.666 183444.0 158.089996 1727000.0 176.113007 6890000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103127 PEPMASS=134.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccnc(O)[nH]1 INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103127 SCANS=693 52.8964 17260.5 61.783501 12927.900391 73.404701 15136.700195 83.280899 16816.199219 88.4245 16441.5 92.390701 18044.599609 99.445099 15900.700195 104.302002 20184.5 134.031998 304172.0 135.317001 17094.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010103128 PEPMASS=94.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytosine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccnc(O)[nH]1 INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103128 SCANS=694 52.018799 200618.0 67.029701 1048140.0 94.040398 453356.0 94.065399 13004.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010103129 PEPMASS=223.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccnc(O)[nH]1 INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103129 SCANS=695 61.875801 184632.0 73.376297 199491.0 73.9636 222275.0 78.950203 192927.0 82.410202 206596.0 92.390701 206597.0 112.051003 21296300.0 114.171997 186979.0 118.670998 258807.0 136.229996 221605.0 175.195999 202945.0 193.841003 191647.0 207.638 178299.0 221.376999 216648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103130 PEPMASS=112.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccnc(O)[nH]1 INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103130 SCANS=696 52.018902 2307580.0 66.752502 1211480.0 67.0299 4822260.0 68.013702 5264920.0 68.370499 1251120.0 69.045303 83355696.0 71.024399 2165890.0 82.411301 1343450.0 84.802803 1174190.0 86.392197 1194590.0 94.040398 28607600.0 95.024399 219368000.0 111.742996 1518370.0 112.051003 1429229952.0 112.360001 1635510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103131 PEPMASS=274.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103131 SCANS=697 66.757797 2649.929932 70.379997 1977.51001 73.697197 2080.949951 73.968498 2643.01001 82.2146 2450.610107 92.396896 2214.719971 102.120003 2214.780029 104.311996 2349.550049 111.672997 2163.280029 136.061996 2982.159912 139.035995 9507.900391 158.042999 29909.800781 161.337006 2525.399902 168.389999 2199.080078 202.526001 2170.929932 235.987 2443.120117 246.005005 3793.610107 274.002014 24676.099609 274.091003 534389.0 274.27301 2775.850098 END IONS BEGIN IONS TITLE=CCMSLIB00010103132 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103132 SCANS=698 51.561501 845648.0 57.034199 896704.0 64.012802 912599.0 69.034103 2052520.0 71.049797 5955880.0 73.028999 8407590.0 73.9804 965782.0 81.033798 1548360.0 82.427498 1093910.0 88.523697 924679.0 93.563797 809760.0 99.044403 17986900.0 105.477997 949617.0 117.055 56688000.0 118.697998 1347680.0 126.792999 891451.0 136.061996 468230016.0 252.108002 73715000.0 252.132996 1526730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103133 PEPMASS=268.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103133 SCANS=699 55.0186 2055480.0 55.1744 1035860.0 57.034199 4805530.0 64.043701 1031400.0 69.034203 1402300.0 73.028999 2499370.0 74.404701 968419.0 85.0289 5108920.0 90.589104 1038740.0 97.028801 1222450.0 100.940002 1028380.0 115.039001 5728250.0 118.683998 1162600.0 133.050003 7450080.0 136.061996 580876032.0 136.244995 1350960.0 181.397995 1205410.0 185.449005 1309820.0 209.651001 1814630.0 209.669006 1322410.0 268.104004 218448000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103134 PEPMASS=146.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acetylcholine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103134 SCANS=700 50.951302 1182830.0 60.081402 42432200.0 60.084702 1881430.0 69.264397 1109250.0 83.461403 1110520.0 87.044502 698044992.0 98.153503 1101540.0 104.307999 1900740.0 130.425003 1265360.0 146.117004 62024700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103135 PEPMASS=104.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=choline CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCO INCHI=InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 INCHIAUX=OEYIOHPDSNJKLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103135 SCANS=701 58.065701 43178700.0 59.073601 9881870.0 60.081402 473113984.0 86.096901 2302370.0 88.627998 1269910.0 104.107002 1386109952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103136 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-arginine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103136 SCANS=702 60.056301 8278050.0 70.065697 10811600.0 72.081299 712822.0 85.0355 59479.398438 97.075996 70794.203125 112.086998 1036820.0 113.070999 69448.398438 114.102997 138607.0 115.085999 113251.0 116.070999 7785220.0 119.93 56581.898438 130.087006 142029.0 130.097 3034370.0 135.832001 64326.101562 157.108002 480358.0 158.091995 2587460.0 175.119003 10089000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103137 PEPMASS=197.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-arginine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103137 SCANS=703 55.948502 2006.880005 65.011803 2779.909912 73.9655 2297.76001 77.717102 2018.319946 82.0383 13784.700195 82.411102 2623.949951 116.593002 2376.659912 120.042 2588.52002 137.056 3522.669922 137.059006 3051.76001 137.067993 159465.0 138.052002 191878.0 150.968994 4172.990234 155.973999 13403.099609 162.063004 60613.601562 162.809998 2245.280029 163.048004 3608.530029 173.985001 10344.599609 179.089996 376694.0 180.074005 129756.0 180.091995 2347.159912 196.917999 2910.860107 197.100998 101898.0 197.128998 4364.600098 END IONS BEGIN IONS TITLE=CCMSLIB00010103138 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103138 SCANS=704 56.050201 3656.919922 60.203999 2031.209961 63.400799 1998.47998 66.759003 2275.969971 73.974503 1923.439941 74.607498 2042.140015 84.044998 397743.0 86.006401 14474.200195 96.576698 2458.139893 100.155998 1922.699951 102.056 2100.949951 104.308998 2858.310059 130.031998 3663.810059 130.050003 53500.199219 130.106003 2664.97998 130.158997 2667.97998 END IONS BEGIN IONS TITLE=CCMSLIB00010103139 PEPMASS=174.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103139 SCANS=705 58.487999 1909.069946 67.359802 1988.02002 72.938301 2340.070068 90.5298 1891.339966 91.264702 1919.72998 96.703499 2219.27002 104.305 2674.719971 132.080002 2453.800049 132.959 4003.48999 150.968994 8841.030273 174.014008 98339.398438 174.128006 30287.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010103140 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103140 SCANS=706 55.723999 2171.169922 56.050098 7757.850098 69.294701 1940.040039 84.044899 380839.0 86.006401 8671.349609 88.075897 2238.379883 107.819 1929.76001 130.050003 46892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103141 PEPMASS=433.874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-tyrosine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O INCHI=InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 INCHIAUX=NYPYHUZRZVSYKL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103141 SCANS=707 60.105801 146727.0 60.2798 151044.0 60.554401 179054.0 66.746002 149881.0 66.759399 145864.0 73.974098 184011.0 75.383797 146818.0 78.743896 151481.0 92.4039 212346.0 107.049004 265043.0 133.052002 532535.0 134.059998 1280880.0 136.244995 235032.0 208.723007 809481.0 208.742996 183133.0 219.936996 1541430.0 233.953003 1556090.0 243.936996 976587.0 243.960999 180569.0 249.436996 170471.0 259.954987 838296.0 260.963989 9815800.0 261.946991 700193.0 271.933014 1177340.0 288.936005 312082.0 289.942993 10300500.0 370.84201 1298250.0 374.835999 3144080.0 387.868011 42984400.0 398.835999 327367.0 416.846008 14472200.0 418.95401 206266.0 433.872986 37258400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103142 PEPMASS=174.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103142 SCANS=708 73.963402 2465.840088 92.387703 3056.639893 104.871002 1994.0 114.903999 1910.209961 132.080994 2112.070068 132.957993 7871.290039 140.251999 2319.860107 142.953995 2095.429932 150.968994 9724.389648 151.197998 2201.47998 174.014008 90318.0 174.128006 19739.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010103143 PEPMASS=567.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103143 SCANS=709 63.017899 18612.400391 66.741699 25427.099609 79.7733 17892.699219 92.373398 17119.099609 104.281998 22271.300781 109.487999 21987.5 152.057007 3145510.0 195.772003 20192.599609 271.188995 18762.199219 284.098999 1424850.0 415.252014 20985.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103144 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103144 SCANS=710 73.951599 157078.0 92.377403 213022.0 111.855003 147815.0 133.050003 163879.0 135.029999 192492.0 152.057007 51560300.0 153.039993 209566.0 165.358994 139274.0 284.098999 924220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103145 PEPMASS=306.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103145 SCANS=711 50.735298 3045.600098 51.480999 3286.98999 82.407402 2910.409912 95.729897 3126.100098 140.654999 3403.439941 174.039001 1577370.0 185.401993 3801.77002 210.957001 5395.72998 306.079987 1048640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103146 PEPMASS=112.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=histamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1cnc[nH]1 INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103146 SCANS=712 64.870201 105836.0 68.050201 3502060.0 82.412399 157739.0 83.056297 120902.0 83.060898 7758190.0 95.060898 85164704.0 104.306999 124157.0 112.086998 19016600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103147 PEPMASS=134.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=histamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1cnc[nH]1 INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103147 SCANS=713 53.357101 4501.97998 66.755898 4060.290039 67.7341 4217.569824 73.4963 4553.720215 92.394096 6421.529785 104.304001 5099.759766 118.672997 5520.319824 134.069 63326.601562 134.095993 5299.669922 END IONS BEGIN IONS TITLE=CCMSLIB00010103148 PEPMASS=339.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AICA ribonucleotide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N INCHI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NOTGFIUVDGNKRI-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103148 SCANS=714 69.033997 7084.5 85.1511 5444.47998 92.391502 7547.870117 96.540497 5387.439941 97.028801 415510.0 110.035004 443741.0 119.932999 5206.620117 127.060997 778956.0 128.046005 495441.0 152.046005 19592.300781 164.044998 7334.72998 169.072006 20815.900391 170.054993 5901.830078 185.421997 6328.430176 188.044998 8955.450195 205.072006 19729.099609 206.056 280887.0 206.078003 11848.400391 224.065994 77608.101562 278.053009 6224.0 303.046997 12298.200195 304.03299 31904.900391 322.041992 48297.898438 339.070007 174502.0 340.053009 144512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103149 PEPMASS=361.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AICA ribonucleotide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N INCHI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NOTGFIUVDGNKRI-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103149 SCANS=715 57.923801 2458.419922 66.872101 2103.669922 73.963997 2497.5 82.411499 2998.560059 92.394402 3378.280029 117.346001 2128.01001 119.011002 65730.101562 120.966003 93435.703125 120.975998 3374.540039 136.233994 2353.949951 141.264999 2595.879883 149.042999 50814.898438 191.052994 5203.290039 234.996994 104959.0 235.022995 5115.97998 315.261993 2490.949951 318.041992 3030.889893 361.052002 151381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103150 PEPMASS=306.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3' cyclic CMP CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn(C2O[C@H](CO)[C@H]3OP(=O)(O)O[C@@H]23)c(O)n1 INCHI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 INCHIAUX=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103150 SCANS=716 56.193901 4284.330078 59.081001 3493.860107 64.625 4022.639893 69.034302 6323.209961 82.414597 4969.069824 91.678497 4973.97998 95.0243 8532.349609 98.984596 27834.599609 101.749001 4273.870117 109.064003 4245.970215 109.125999 4290.870117 112.051003 2684990.0 135.054001 5686.02002 148.337006 4193.259766 156.468002 4335.180176 162.065994 8303.929688 178.061005 183916.0 192.813995 4806.680176 208.072006 6746.100098 279.480011 4300.740234 293.856995 4432.27002 306.048004 552945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103151 PEPMASS=328.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3' cyclic CMP CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn(C2O[C@H](CO)[C@H]3OP(=O)(O)O[C@@H]23)c(O)n1 INCHI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 INCHIAUX=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103151 SCANS=717 66.518097 2383.169922 73.959602 2468.0 76.536102 2689.469971 78.175598 2378.439941 82.406998 2356.22998 92.3881 2599.679932 100.226997 3014.889893 104.299004 3189.060059 120.966003 4922.339844 126.771004 2328.149902 134.031998 217078.0 136.220993 3337.199951 136.231995 2678.379883 178.061005 3222.439941 200.042007 9750.650391 216.987 416837.0 230.052002 16050.200195 234.996994 29473.400391 258.013 9537.719727 270.36499 2341.679932 328.028992 372755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103152 PEPMASS=169.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103152 SCANS=718 50.5093 140102.0 51.6492 115926.0 54.023899 128892.0 54.566799 121247.0 84.271103 131183.0 90.561699 148816.0 92.395401 183030.0 104.303001 189326.0 118.677002 131557.0 124.075996 1192140.0 134.059998 17866300.0 136.231995 184173.0 151.085999 289094.0 152.070999 111056000.0 169.097 7288740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103153 PEPMASS=151.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103153 SCANS=719 59.571602 2775.560059 79.054802 2933.73999 80.050201 5740.049805 82.065399 5531.839844 82.414299 4025.409912 82.954498 2790.76001 96.0812 16812.300781 106.065002 352391.0 112.071999 3083.0 122.059998 24192.199219 123.092003 13654.700195 124.075996 68452.296875 134.059998 65404.898438 138.054993 3082.689941 150.054993 4716.5 151.087006 2188680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103154 PEPMASS=330.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dCMP CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 INCHI=InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=NCMVOABPESMRCP-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103154 SCANS=720 50.278099 1931.140015 58.291698 1860.5 60.131199 2033.02002 66.740303 2015.920044 81.034103 111814.0 82.952301 2223.040039 94.561096 2069.629883 97.060303 2206.810059 97.5802 2173.370117 100.754997 2160.620117 104.470001 2188.320068 121.026001 2620.389893 134.033005 246716.0 134.128998 2334.620117 181.240997 2648.26001 185.391006 2297.290039 200.992004 56297.398438 219.003998 18881.099609 330.04599 134463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103155 PEPMASS=283.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Robison ester CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103155 SCANS=721 67.888702 2278.580078 81.6493 2078.379883 82.415901 3015.439941 92.398201 2810.52002 104.991997 9789.200195 120.966003 31750.099609 125.632004 2248.620117 162.975998 3029.5 167.031998 8789.44043 185.042007 9396.05957 203.052002 11473.799805 222.998001 12169.700195 246.996994 52960.0 265.009003 56155.101562 283.019012 462285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103156 PEPMASS=283.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Robison ester CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103156 SCANS=722 60.551701 2025.560059 61.574299 2195.810059 62.285801 2169.889893 66.445999 2276.699951 74.493401 2242.159912 87.002296 2062.449951 89.060097 3277.810059 90.048302 2380.01001 90.861702 2142.27002 104.991997 15238.200195 120.966003 44183.699219 149.020004 3230.320068 162.975998 4157.470215 165.487 2209.280029 167.031006 3215.429932 185.041 2858.01001 203.052002 11789.299805 220.688004 2193.77002 222.998001 12676.5 246.998001 44898.101562 252.102997 2508.350098 265.007996 54229.601562 283.018005 436357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103157 PEPMASS=263.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ANSERINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1C[C@H](N=C(O)CCN)C(=O)O INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103157 SCANS=723 61.862301 3475.040039 62.077 3662.820068 66.758003 4042.26001 74.546402 3920.580078 103.625 3618.550049 104.311996 4996.589844 104.992996 4981.839844 105.042999 6607.620117 111.053001 4357.22998 112.037003 4433.040039 146.069 8593.299805 168.050003 5150.680176 175.046997 13707.799805 191.089996 4599.240234 192.074005 27768.699219 219.121002 17744.800781 246.085007 47991.101562 263.110992 2075400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103158 PEPMASS=211.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trimethyllysine CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 INCHIAUX=MXNRLFUSFKVQSK-QMMMGPOBSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103158 SCANS=724 86.882401 3300.090088 98.984398 6328.529785 99.7379 3340.889893 101.026001 3247.560059 108.359001 3924.719971 118.943001 4783.72998 136.25 4065.77002 145.966995 19789.699219 152.067993 692676.0 163.975998 19395.300781 174.690994 3414.77002 187.977005 18157.0 205.988007 76406.203125 211.143005 25865.900391 211.199005 7913.609863 END IONS BEGIN IONS TITLE=CCMSLIB00010103159 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trimethyllysine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 INCHIAUX=MXNRLFUSFKVQSK-QMMMGPOBSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103159 SCANS=725 60.081402 43448100.0 69.418999 376217.0 73.964203 344233.0 84.081299 80412200.0 86.096802 592531.0 92.3918 495253.0 101.990997 312978.0 118.674004 355248.0 130.085999 91302896.0 144.138 3363050.0 189.160004 64423600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103160 PEPMASS=606.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GDP-D-mannose CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 INCHIAUX=MVMSCBBUIHUTGJ-GDJBGNAASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103160 SCANS=726 50.333698 2747.360107 97.028801 29154.5 104.824997 2988.780029 108.934998 2942.639893 131.820007 2913.51001 134.466995 2961.949951 152.057007 912396.0 153.041 5151.919922 173.082001 3195.75 173.610001 3066.01001 206.423004 2974.469971 220.238998 3003.679932 248.078003 3997.01001 249.537994 3420.399902 361.190002 3279.22998 444.031006 518235.0 606.083008 86948.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010103161 PEPMASS=527.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RAFFINOSE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103161 SCANS=727 53.843102 2701.620117 60.325802 2743.0 73.450104 3678.080078 73.966499 3512.540039 93.5755 2641.550049 133.546005 2878.179932 185.041 12198.400391 203.052002 42970.601562 305.082001 5404.799805 347.092987 5056.060059 365.105011 759001.0 527.156982 1919210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103162 PEPMASS=522.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RAFFINOSE CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103162 SCANS=728 50.072701 2730.050049 85.028702 6346.709961 104.318001 3356.149902 127.039001 10422.099609 145.050003 12317.099609 163.059998 17613.900391 216.679993 2775.72998 325.112 17227.400391 332.704987 3269.780029 343.125 3565.090088 349.453003 2708.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010103163 PEPMASS=242.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glucosamine 6-sulfate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103163 SCANS=729 51.176701 4635.47998 52.925201 4787.509766 56.050201 71532.203125 58.029301 7261.529785 60.045101 331637.0 61.028999 7263.649902 68.050201 48249.800781 69.033997 8743.44043 70.065903 41641.5 72.044998 926026.0 73.0289 10758.0 75.662201 4943.959961 80.049896 23141.300781 80.210602 6041.470215 81.033699 12570.299805 83.450798 4969.819824 84.044899 493343.0 85.0289 100307.0 86.0606 11758.299805 92.368599 5868.370117 96.044701 45569.800781 97.028702 54989.800781 98.060402 113843.0 99.044197 8314.769531 100.695 5263.149902 102.055 21534.099609 108.043999 35349.601562 109.028999 9999.230469 114.055 20868.900391 114.220001 5999.290039 115.039001 6712.529785 116.07 6493.569824 126.055 130398.0 127.039001 31067.599609 140.001007 8538.959961 144.065002 206535.0 145.496002 6084.629883 162.076004 521751.0 163.742004 5091.220215 166.016998 74810.101562 170.011993 11403.900391 182.011993 9346.349609 206.011993 32516.300781 210.651993 8997.759766 224.022003 89619.101562 242.031998 1174430.0 242.283997 55509.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010103164 PEPMASS=242.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glucosamine 6-sulfate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103164 SCANS=730 50.990002 8379.320312 56.050098 91761.5 58.0294 9610.549805 58.551601 6952.290039 60.044998 368391.0 62.489399 6285.009766 68.050003 55078.398438 69.033798 13557.700195 70.065598 36641.5 72.044899 1100930.0 80.050003 12513.5 81.0336 11521.099609 84.0448 541399.0 85.0289 124926.0 86.060303 11607.400391 92.389702 9168.299805 96.044701 38231.800781 97.028603 63558.199219 98.060204 97618.0 99.044296 14395.200195 102.055 31277.400391 108.044998 29906.599609 109.028999 11868.099609 111.439003 8071.569824 114.055 18528.0 115.039001 8619.019531 118.669998 8720.990234 126.055 150316.0 127.039001 38966.300781 140.001007 13110.099609 142.207001 7764.609863 144.065002 223841.0 162.076004 432609.0 166.016998 79139.296875 170.011993 17463.599609 182.011002 16643.699219 206.011993 15538.700195 224.022003 112982.0 242.031998 1330310.0 242.253006 8038.580078 242.283997 71987.796875 END IONS BEGIN IONS TITLE=CCMSLIB00010103165 PEPMASS=260.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glucosamine 6-sulfate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103165 SCANS=731 56.050201 5690.580078 60.045101 47176.101562 65.469902 2416.449951 68.050102 5097.669922 69.034203 3270.889893 70.065697 12994.799805 72.044998 92187.0 79.1595 3502.639893 80.050003 5140.390137 80.055298 2606.919922 81.033798 5285.529785 82.4114 3040.709961 84.044899 111689.0 85.028999 23433.0 87.991898 2190.600098 96.044601 14639.299805 96.9963 2944.469971 97.028603 11221.799805 98.060303 38281.800781 108.043999 15952.700195 108.263 2586.350098 114.055 5559.149902 116.07 2715.350098 125.643997 3060.919922 126.055 36335.898438 127.039001 5095.959961 144.065002 37939.699219 147.695999 2554.050049 154.292999 2848.209961 162.076004 224956.0 166.016006 3381.030029 179.253006 2596.600098 206.011002 3906.149902 224.022003 19145.5 226.175003 2702.429932 242.031998 324473.0 260.041992 26401.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010103166 PEPMASS=260.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glucosamine 6-sulfate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103166 SCANS=732 56.050098 5820.27002 60.044998 47500.199219 61.555302 2392.659912 68.050201 4753.149902 69.033997 3940.310059 70.065903 4973.669922 72.044998 125710.0 72.049301 5119.029785 73.029404 2292.909912 73.962502 2912.830078 82.408798 2461.26001 84.0448 73313.101562 85.028801 16482.900391 96.044601 5091.680176 97.028702 5908.759766 98.060204 23824.199219 104.300003 2940.22998 108.044998 4688.200195 114.055 2325.530029 115.040001 3039.330078 118.670998 3600.429932 126.055 24068.400391 144.065002 39776.5 162.076004 131135.0 166.016998 4162.490234 170.009995 2872.050049 206.011993 3662.889893 224.020996 20027.0 242.031998 376087.0 260.042999 22382.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010103167 PEPMASS=180.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Glucosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103167 SCANS=733 53.5415 1956.73999 56.050301 2867.22998 57.034199 2489.27002 58.0294 2953.97998 59.972198 2091.949951 60.045101 52663.699219 60.081501 27805.400391 61.028999 8850.259766 61.781898 1998.119995 68.050102 4628.180176 69.034103 13302.200195 70.065804 13903.299805 72.044998 90607.898438 77.610802 2071.669922 78.9851 2782.560059 80.050003 4843.580078 81.033997 4119.560059 84.044998 203280.0 85.028999 39513.199219 92.394203 3321.679932 96.0448 22559.900391 96.995697 44778.101562 97.028702 14016.5 98.060402 52799.800781 99.044998 2706.070068 102.055 2488.560059 103.039001 4401.52002 108.044998 4860.779785 109.028999 3144.47998 114.055 33273.398438 118.678001 3154.649902 126.055 51073.699219 127.039001 9901.419922 136.238998 3116.790039 144.065002 44026.300781 150.319 2154.100098 162.076004 118135.0 162.093994 17663.0 180.104996 342902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103168 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Glucosamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103168 SCANS=734 56.050201 149112.0 57.034302 38546.898438 58.0294 17905.699219 60.045101 805962.0 61.029099 40825.300781 61.6959 8600.570312 68.050102 70243.703125 69.034103 145491.0 70.065804 98397.203125 71.049698 11560.400391 72.044998 1875220.0 73.028999 15033.400391 80.050102 37639.898438 81.033997 22726.5 82.413803 14695.700195 82.418999 9384.019531 84.044899 1033580.0 85.0289 545944.0 86.060501 92411.203125 90.055496 52831.800781 92.395599 13139.200195 96.0448 117078.0 96.981201 10029.799805 97.028702 109715.0 98.060402 227274.0 99.044296 15131.900391 102.055 68217.101562 108.044998 20499.400391 109.028 15064.900391 114.055 139532.0 115.039001 48394.601562 120.964996 9576.839844 126.055 272338.0 127.039001 119675.0 132.065002 11755.799805 144.065002 422682.0 145.048996 36074.601562 162.076004 1228320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103169 PEPMASS=180.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Galactosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103169 SCANS=735 60.081402 24502.300781 66.749001 2225.050049 72.044998 37718.800781 74.295799 2154.98999 78.985001 4554.27002 82.406403 2179.679932 84.044601 3420.310059 92.387802 2481.800049 96.044701 15256.700195 96.995499 35222.101562 98.060204 4783.100098 126.055 8947.950195 136.804001 2111.320068 144.065002 4370.939941 144.830994 2283.659912 162.076004 18171.400391 162.093994 13004.200195 180.104996 222211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103170 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Galactosamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103170 SCANS=736 56.050201 22286.5 58.0294 4470.390137 60.044998 82484.796875 63.764999 4516.709961 66.397301 4390.569824 68.049896 18641.0 69.034103 45540.898438 70.065697 35939.398438 72.044998 1690790.0 80.049896 42334.5 81.033897 11188.900391 84.044899 131948.0 85.028801 79002.296875 86.060501 7342.299805 92.398201 5864.959961 95.6894 5039.370117 96.0448 303925.0 97.028801 42066.101562 98.060402 121144.0 102.055 19937.0 104.305 5711.740234 108.044998 22876.5 114.055 21625.400391 120.964996 16787.199219 126.044998 8622.240234 126.055 171070.0 127.039001 32690.699219 138.992004 11220.200195 144.065002 138853.0 148.649002 4450.089844 162.076004 316982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103171 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Mannosamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-CBPJZXOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103171 SCANS=737 51.708199 7790.0 55.563202 7500.439941 56.049999 56337.601562 57.034302 16874.099609 58.029499 15457.700195 59.074699 7592.580078 60.045101 537928.0 61.029099 41611.5 68.050003 70846.101562 69.034203 93290.398438 70.029602 7498.0 70.065804 93658.296875 72.044998 1126610.0 73.029099 12343.400391 80.050102 13485.700195 81.033997 16746.0 84.044899 942215.0 85.023201 17209.300781 85.0289 362247.0 86.0606 45278.398438 90.055397 27708.699219 96.044701 133093.0 97.0289 188156.0 98.060402 252165.0 98.542099 8777.459961 99.044601 15698.599609 101.024002 11467.099609 102.055 65419.101562 108.044998 17968.5 109.028999 16219.400391 114.055 139102.0 115.039001 53715.300781 118.68 13020.400391 120.964996 13082.099609 126.055 249154.0 127.039001 104909.0 132.065994 14073.5 136.235992 7737.169922 143.173004 7676.859863 144.065002 465046.0 145.050003 16526.599609 162.076004 2141470.0 162.110992 48857.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010103172 PEPMASS=136.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Amino-4-hydroxybenzoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=MRBKRZAPGUCWOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103172 SCANS=738 53.0392 10527.0 56.050201 2234.100098 57.163502 3083.330078 63.0233 3503.72998 65.039101 21364.800781 68.050003 12052.5 68.997498 2144.830078 70.029198 15838.5 71.013298 14458.200195 73.975502 2498.110107 80.049896 196611.0 81.033897 13744.5 90.034203 43538.398438 92.049896 19170.0 92.403397 2356.080078 95.012901 4775.950195 106.028999 4191.459961 108.044998 264609.0 112.039001 2822.719971 118.028999 31384.300781 124.039001 18905.199219 126.055 79201.203125 130.716995 2450.540039 130.751999 2176.810059 136.022003 43211.5 136.039001 388943.0 136.061005 97016.5 136.074997 10451.200195 136.112 31742.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010103173 PEPMASS=180.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Mannosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-CBPJZXOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103173 SCANS=739 56.050201 6397.549805 60.041599 4488.140137 60.045101 113654.0 60.081501 26470.400391 61.028999 6651.169922 68.050003 6760.390137 69.030403 3150.149902 69.034103 27387.5 70.065697 23753.599609 72.044899 181589.0 73.029099 4099.529785 80.050003 7358.609863 81.033699 3771.439941 82.417702 3918.669922 84.0448 344150.0 85.028801 69747.898438 86.060402 4117.02002 96.0448 34529.398438 96.995499 63041.398438 97.028801 60015.300781 98.060402 80635.5 99.0448 4042.290039 102.055 10767.599609 108.044998 6559.799805 114.055 51042.300781 115.039001 6585.359863 116.070999 3066.51001 117.706001 2841.570068 118.681 3087.620117 126.055 83687.601562 127.039001 26220.699219 129.867996 3365.879883 131.447006 3010.689941 144.065002 128496.0 145.048996 4620.080078 162.076004 552494.0 162.091003 18309.800781 179.285004 3078.51001 180.085999 81990.398438 180.104996 352603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103174 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Amino-4-hydroxybenzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=MRBKRZAPGUCWOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103174 SCANS=740 58.753799 240530.0 65.0392 2390460.0 68.050102 358569.0 77.649597 206532.0 80.050003 1644300.0 82.065399 976388.0 92.049797 4016590.0 93.033699 3410720.0 104.314003 242251.0 108.043999 6234540.0 109.052002 497442.0 110.059998 3912340.0 111.043999 4086640.0 118.688004 299871.0 128.194 242337.0 136.039001 17535900.0 154.050003 177267008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103175 PEPMASS=566.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1NSO0W CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC INCHI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1 INCHIAUX=MLKLDGSYMHFAOC-AREMUKBSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103175 SCANS=741 58.066002 420726.0 59.8792 304816.0 60.081402 7008420.0 70.934303 264701.0 71.073402 1262440.0 73.840698 239267.0 77.897903 268377.0 86.096901 29127600.0 90.681297 290858.0 98.984398 370899.0 104.107002 2359410.0 104.297997 269278.0 104.306 362500.0 118.681999 321471.0 125.0 13697100.0 136.235992 388461.0 158.011993 298032.0 184.072998 288150016.0 257.876007 382709.0 390.23999 296052.0 394.234009 336032.0 412.246002 401734.0 566.380981 104401000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103176 PEPMASS=399.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-adenosylmethionine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103176 SCANS=742 53.114799 2459.189941 56.050098 24197.199219 58.0658 2303.76001 61.0112 4736.640137 66.823898 2084.879883 69.034103 2910.280029 71.696999 2578.780029 73.9673 3015.899902 74.0243 3732.040039 74.060501 13999.599609 92.393898 2837.26001 93.805397 2528.060059 97.028702 141825.0 102.055 97361.0 104.304001 3064.969971 136.061996 201428.0 145.031998 8848.030273 163.042007 10050.5 212.942001 3371.01001 250.093002 503517.0 251.298996 2531.040039 264.089996 32679.5 298.058014 6039.930176 298.096008 139995.0 357.018005 14703.299805 375.028015 12922.299805 398.875 11967.400391 399.028992 52863.601562 399.143005 85425.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010103177 PEPMASS=170.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103177 SCANS=743 59.427799 1115250.0 80.050598 1215580.0 96.081398 1405070.0 118.690002 1726030.0 119.462997 1319850.0 124.075996 16750200.0 126.017998 1307660.0 134.059998 190136992.0 152.070999 838108032.0 159.184998 1197100.0 170.080994 166882000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103178 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103178 SCANS=744 53.039299 493780.0 58.556999 417029.0 66.765999 516329.0 73.065903 499919.0 79.054901 4597790.0 81.057999 1794030.0 82.065903 813178.0 92.406502 550277.0 96.0812 6225060.0 104.319 517630.0 106.066002 4235610.0 123.068001 3661130.0 124.075996 23458000.0 134.059998 259988000.0 137.046997 833199.0 150.054993 1665240.0 152.070999 86222496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103179 PEPMASS=192.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103179 SCANS=745 67.8442 2575.52002 69.1605 2842.389893 69.196999 2760.620117 132.042007 9603.620117 145.279007 2166.959961 162.052994 22599.300781 174.052002 24263.800781 177.139008 3172.909912 185.459 2347.080078 192.063004 906271.0 192.160004 5216.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010103180 PEPMASS=108.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methylcytosine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)[nH]c1=N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103180 SCANS=746 54.0345 239447.0 54.037399 9475.879883 56.0504 8132.540039 66.034401 15375.0 67.042297 47129.101562 68.527199 6920.700195 78.797302 6669.490234 81.045303 1746120.0 85.927101 7662.75 104.303001 10809.900391 108.056 295525.0 108.064003 14667.0 108.081001 105183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103181 PEPMASS=126.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methylcytosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)[nH]c1=N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103181 SCANS=747 52.483101 1259830.0 54.0345 1954040.0 56.050201 11744700.0 60.1656 1165990.0 65.468697 1335510.0 71.024597 2786260.0 73.960899 1647110.0 81.045403 12732800.0 82.029503 2639830.0 83.060898 89907200.0 98.998802 1578110.0 108.056 63014200.0 109.040001 136596992.0 111.880997 1462510.0 126.066002 1679510016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103182 PEPMASS=251.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methylcytosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)[nH]c1=N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103182 SCANS=748 52.939602 157094.0 66.639603 161036.0 72.360397 183410.0 74.300102 147687.0 95.9841 185126.0 96.166901 152123.0 118.458 182053.0 126.066002 37798000.0 139.819 155914.0 157.992004 174957.0 172.203995 160421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103183 PEPMASS=148.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methylcytosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)[nH]c1=N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103183 SCANS=749 56.4347 19390.900391 79.085602 15929.099609 91.529503 15535.200195 104.294998 20008.800781 136.223007 17927.300781 148.048004 412362.0 148.078003 89319.796875 148.112 16473.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010103184 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Norleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103184 SCANS=750 63.822498 55015.398438 66.7584 96019.5 69.070396 826416.0 80.741798 57160.800781 82.420303 72730.101562 86.096901 15275600.0 102.535004 59061.601562 104.310997 73775.398438 132.102997 99620.203125 END IONS BEGIN IONS TITLE=CCMSLIB00010103185 PEPMASS=153.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103185 SCANS=751 55.0298 554569.0 58.591599 392907.0 61.554699 398902.0 73.266998 399391.0 73.949097 537511.0 74.405701 405567.0 82.3918 522710.0 83.224503 427725.0 104.278999 548999.0 106.947998 550555.0 110.035004 67637296.0 128.046005 10916100.0 136.014008 16774500.0 153.041 284700992.0 154.024994 88351104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103186 PEPMASS=175.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103186 SCANS=752 64.625099 1834.469971 66.746201 1838.27002 67.0299 3155.22998 73.9515 2183.75 77.014198 4725.450195 77.342697 1929.76001 78.912003 1957.449951 79.029701 8707.05957 80.014 9768.570312 88.022003 11938.400391 92.024696 8319.0 95.0242 2310.699951 98.984497 18062.800781 116.283997 2169.610107 119.035004 35076.300781 124.467003 2060.310059 130.031998 5028.040039 133.927002 9164.80957 134.300003 2244.370117 136.468002 2063.840088 147.029999 72206.5 147.548004 2063.300049 151.936996 22802.800781 157.970001 2689.550049 159.768997 2584.52002 167.897003 1983.310059 169.261993 1949.209961 175.022995 81323.0 175.087006 13142.599609 175.130997 4264.100098 175.147003 3871.300049 END IONS BEGIN IONS TITLE=CCMSLIB00010103187 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-2-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2n1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103187 SCANS=753 59.709801 254452.0 60.917099 234195.0 118.694 217560.0 119.563004 238117.0 128.048996 4181820.0 136.251007 251050.0 140.360001 215616.0 146.059998 150028000.0 156.044006 366459.0 174.054993 92987400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103188 PEPMASS=156.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-2-carboxylic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2n1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103188 SCANS=754 51.023899 5323.060059 60.556599 5257.399902 66.302498 4346.830078 70.958298 87173.5 72.937698 32669.800781 75.023102 6088.899902 77.039001 7757.109863 86.096802 151233.0 88.968903 28151.5 90.947899 6913.459961 102.834 5077.97998 104.316002 6186.060059 111.984001 109111.0 113.963997 19099.0 128.048996 3639580.0 128.117996 35503.699219 129.044998 6425.299805 129.994995 32731.099609 132.957993 285185.0 138.091003 26684.300781 145.050995 7072.970215 145.604004 11078.799805 146.059998 16127700.0 146.518005 11179.700195 148.063995 25394.099609 150.968002 323311.0 155.973007 56793.800781 156.098999 8232.759766 156.113007 181033.0 156.138 21732.300781 156.156998 10726.799805 END IONS BEGIN IONS TITLE=CCMSLIB00010103189 PEPMASS=731.606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphingomyelin (d18:1/18:0) CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC INCHI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1 INCHIAUX=LKQLRGMMMAHREN-YJFXYUILSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103189 SCANS=755 51.631001 16428.900391 53.179798 14157.5 56.050098 38759.101562 58.0662 24343.599609 60.081402 648848.0 65.184303 17039.199219 65.5065 17340.900391 69.261803 15294.099609 71.073601 126233.0 78.251099 14676.0 82.495598 17534.900391 86.096901 2642270.0 98.9842 125643.0 104.107002 331795.0 104.316002 18221.300781 125.0 1315020.0 178.126999 17220.199219 183.175003 19043.5 184.072998 28096600.0 264.269012 66603.796875 389.739014 22105.400391 713.599976 125877.0 731.60498 7466660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103190 PEPMASS=212.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=OXFENICINE CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103190 SCANS=756 62.982399 5116.279785 68.188301 1797.27002 82.399101 2279.810059 89.209801 1946.030029 93.849998 2177.889893 114.026001 2070.709961 188.979996 2343.800049 206.988998 4083.25 212.029999 501940.0 212.212997 4291.319824 END IONS BEGIN IONS TITLE=CCMSLIB00010103191 PEPMASS=608.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UDP-N-acetyl-D-galactosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-FTFHWYEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103191 SCANS=757 51.8764 2548.810059 56.3111 2851.810059 58.955002 2741.189941 60.044998 6457.330078 78.121399 2828.080078 92.397102 2979.919922 94.5084 3102.139893 96.044701 6101.080078 97.029297 4038.570068 98.0606 2870.800049 116.457001 2611.780029 126.055 5126.419922 136.235001 2856.679932 138.054993 13069.400391 144.065002 19519.099609 168.065994 3218.530029 179.677002 2646.159912 186.076004 30517.5 204.085999 93138.0 270.082001 116043.0 607.960999 4468.189941 608.150024 43293.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103192 PEPMASS=630.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UDP-N-acetyl-D-galactosamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-FTFHWYEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103192 SCANS=758 53.941002 2984.909912 92.395302 3515.75 97.009903 2564.419922 97.028702 14706.299805 97.091103 2642.73999 104.307999 2810.310059 109.078003 3315.699951 119.389999 3034.530029 119.886002 2830.77002 120.966003 12005.099609 184.061005 2976.360107 200.932007 66713.0 216.987 12541.799805 226.067993 18875.400391 227.065994 4112.330078 234.998001 4878.350098 249.048004 25433.699219 296.953003 13762.200195 314.963989 6584.0 329.013 20602.900391 347.02301 32895.300781 426.990997 492796.0 629.950989 10865.700195 630.070007 32755.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010103193 PEPMASS=630.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UDP-GlcNAc CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-CFRASDGPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103193 SCANS=759 52.9235 2887.419922 53.574001 2888.959961 58.273102 2599.969971 60.4366 2775.860107 62.632401 2764.469971 66.710602 3340.47998 66.759102 3665.139893 73.969498 3890.159912 82.639999 2699.389893 89.764801 3797.23999 92.398003 3686.429932 93.854202 3024.179932 94.562202 2756.780029 97.028503 14887.200195 100.110001 2955.159912 119.010002 6980.799805 120.966003 9697.0 135.016006 5186.799805 166.048996 4348.209961 173.615005 2926.75 183.666 3493.860107 184.061005 5891.52002 200.932007 91174.5 216.987 15624.0 227.065994 7222.850098 234.996994 5699.919922 249.048004 40809.300781 296.951996 23174.300781 314.963013 16318.0 329.015015 31911.599609 347.023987 46197.398438 349.992004 3547.290039 383.981995 3675.870117 426.98999 641636.0 599.031006 2916.97998 629.948975 11047.0 630.06897 51972.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010103194 PEPMASS=137.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trigonellinamide CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=N)O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103194 SCANS=760 71.194298 1126740.0 72.754097 1395630.0 73.966904 1477900.0 92.049797 13474300.0 93.0578 2617260.0 94.065598 141620000.0 96.0448 8482990.0 97.145798 1487530.0 106.028999 3131810.0 108.044998 7923500.0 109.077003 1662250.0 110.059998 42977400.0 118.675003 1563060.0 137.070999 1365560064.0 137.884003 1340900.0 138.054993 8886110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103195 PEPMASS=159.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trigonellinamide CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=N)O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103195 SCANS=761 57.0341 2394.060059 67.379303 2090.120117 72.045097 5093.790039 72.081299 3695.870117 82.409798 2393.909912 92.390404 3128.389893 94.065598 726075.0 111.264999 2284.300049 116.046997 868191.0 118.669998 2823.350098 129.557999 2134.100098 134.057999 3168.929932 135.957001 2515.649902 136.229004 2453.929932 141.042007 29212.0 148.977005 3246.959961 153.966995 3702.580078 157.994995 2491.949951 159.052994 367407.0 159.100998 14327.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010103196 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-DL-tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103196 SCANS=762 56.936501 3873.830078 57.191101 4356.259766 60.548801 4441.680176 62.858501 4154.299805 78.3629 4188.810059 82.411499 6075.850098 132.080994 7098.100098 134.059998 69997.398438 136.673004 5539.759766 146.059998 7849.410156 148.074997 24620.900391 158.059998 23192.199219 160.037994 5530.399902 160.076004 117923.0 162.054993 583872.0 175.085999 54232.398438 186.054001 62300.5 190.934998 4248.689941 204.065002 1514570.0 210.065002 10245.799805 221.091003 28168.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010103197 PEPMASS=265.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-DL-tryptophan CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103197 SCANS=763 53.644699 1994.609985 62.9823 2866.419922 65.381897 2325.719971 69.152702 2407.889893 73.5411 1992.079956 73.961998 2149.320068 74.454201 2267.97998 77.258003 2151.040039 104.297997 2511.409912 115.599998 2198.969971 117.987999 16711.0 134.990997 2257.919922 148.078003 9233.879883 177.936005 2383.969971 215.973007 2552.620117 216.0 2343.879883 223.975998 10580.599609 241.985992 20968.300781 265.002991 27212.599609 265.054993 944127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103198 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-valine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103198 SCANS=764 53.0606 24156.0 55.054901 823232.0 57.057999 63189.300781 58.0658 253726.0 59.073601 308612.0 63.570999 25913.699219 67.572098 30512.199219 72.081398 8145420.0 73.980103 43569.199219 82.43 40325.699219 116.924004 27210.300781 118.085999 1759810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103199 PEPMASS=140.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TRIMETHYL GLYCINE CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CC(=O)O INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103199 SCANS=765 74.097 2819110.0 82.405998 20856.300781 96.078598 108387.0 107.995003 15561.799805 114.088997 263920.0 140.067993 3775480.0 140.126999 346674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103200 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TRIMETHYL GLYCINE CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CC(=O)O INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103200 SCANS=766 58.063202 2220120.0 58.0658 179178000.0 59.073601 185190000.0 67.898399 1127030.0 68.866302 1066040.0 70.4776 1408350.0 70.686897 1260790.0 78.6007 1355290.0 89.899597 1201090.0 92.386497 1238000.0 92.392303 1519350.0 104.976997 1437290.0 110.495003 1253140.0 118.085999 1072560000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103201 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103201 SCANS=767 56.145199 2600.610107 66.757004 3413.310059 72.081398 3200.23999 82.413803 3066.530029 86.060402 3275.209961 86.097099 11468.900391 88.075996 5303.220215 90.055397 64265.398438 90.903702 214121.0 108.914001 20783.099609 109.862 2406.620117 131.929001 30618.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103202 PEPMASS=330.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Cyclic AMP CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=KMYWVDDIPVNLME-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103202 SCANS=768 51.271 46970.101562 57.9426 44858.300781 68.714302 45323.898438 69.034103 952401.0 70.6651 46010.898438 72.722 45158.601562 73.963501 48587.398438 74.580704 44365.199219 97.028503 206074.0 98.984497 1784820.0 98.991798 67817.601562 110.822998 46480.0 136.061996 17690100.0 164.994995 92896.703125 172.466003 47125.800781 195.005005 82953.398438 202.072006 298352.0 213.016006 323912.0 227.438995 51069.898438 232.080994 59488.898438 330.05899 24085500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103203 PEPMASS=659.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Cyclic AMP CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=KMYWVDDIPVNLME-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103203 SCANS=769 56.7971 3559.050049 69.033997 20612.199219 69.615601 3662.330078 92.390503 3930.419922 97.028603 5609.009766 98.984398 41682.0 104.305 3451.560059 118.672997 3486.439941 129.852005 3486.040039 136.061996 528775.0 202.072006 5632.589844 213.014999 19186.099609 270.080994 18708.400391 272.079987 5384.209961 330.05899 1561880.0 476.003998 3847.379883 641.080994 5363.890137 659.098022 22471.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010103204 PEPMASS=131.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-aminobutyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCCN INCHI=InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) INCHIAUX=KLZGKIDSEJWEDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103204 SCANS=770 55.055 410872.0 60.045101 1439210.0 72.044998 5437370.0 72.081398 27254200.0 73.973396 205298.0 104.317001 262316.0 114.092003 39078400.0 118.689003 285618.0 121.638 229401.0 131.117996 3691830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103205 PEPMASS=100.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homocysteine thiolactone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1CCSC1=O INCHI=InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1 INCHIAUX=KIWQWJKWBHZMDT-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103205 SCANS=771 52.393799 12633.099609 54.031601 24441.300781 54.0345 473150.0 55.055 70951.703125 56.050201 89135.703125 57.7812 12914.599609 59.967201 85944.5 67.042297 93999.5 71.990799 2203100.0 72.044998 17402.800781 73.011299 108840.0 79.378799 11242.799805 82.417 15197.299805 83.085899 74235.796875 92.396301 14702.5 100.022003 4316230.0 100.075996 150343.0 100.112 172770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103206 PEPMASS=118.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homocysteine thiolactone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1CCSC1=O INCHI=InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1 INCHIAUX=KIWQWJKWBHZMDT-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103206 SCANS=772 53.9758 130454.0 56.050098 7750800.0 57.724201 140438.0 73.011101 1555910.0 73.964302 133210.0 82.4123 148558.0 90.037598 18428000.0 92.394096 191157.0 100.022003 1997950.0 101.005997 846953.0 104.305 141311.0 118.031998 1459090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103207 PEPMASS=89.1073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=putrescine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCN INCHI=InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 INCHIAUX=KIDHWZJUCRJVML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103207 SCANS=773 51.9981 2370.100098 53.496101 2383.179932 58.1082 2040.22998 71.069199 3931.330078 72.044899 3806.550049 72.081398 868035.0 74.135101 2476.659912 79.768204 2665.290039 89.079597 14473.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010103208 PEPMASS=332.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dAMP CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 INCHI=InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHIAUX=KHWCHTKSEGGWEX-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103208 SCANS=774 56.1483 2223.379883 58.040798 2129.350098 81.034103 102170.0 86.097298 2746.100098 94.853699 2721.530029 106.660004 2165.27002 118.059998 2389.560059 136.061996 861273.0 146.630005 2213.340088 166.975006 18335.400391 168.266006 2507.399902 208.460999 13411.0 208.485992 3747.419922 210.052994 4476.850098 212.033005 238534.0 236.001007 2436.409912 332.053986 156020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103209 PEPMASS=129.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-lysine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103209 SCANS=775 56.050201 4987.109863 84.081299 552478.0 85.705498 2121.469971 101.108002 8172.790039 104.32 2458.689941 104.327003 2615.879883 111.092003 8063.140137 117.117996 2037.589966 118.700996 2407.659912 129.102005 102203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103210 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-lysine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103210 SCANS=776 56.050201 18457.099609 61.4161 4410.620117 65.672401 4213.810059 66.763397 7582.549805 67.054901 19047.699219 74.024399 5956.529785 75.553001 4609.47998 84.081398 3072060.0 85.0653 19113.400391 95.589203 4845.22998 96.793602 4536.290039 102.092003 7503.919922 104.317001 5274.399902 112.075996 10749.299805 123.963997 7886.899902 128.641006 5814.100098 129.102005 24451.800781 130.085999 741597.0 136.255005 4716.560059 140.307007 4515.609863 147.113007 50216.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010103211 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103211 SCANS=777 67.029701 6506560.0 69.368599 1298660.0 73.961601 1230870.0 82.412598 1342280.0 92.386703 1332320.0 94.040497 59705300.0 104.302002 1238360.0 116.310997 1135390.0 118.670998 1273920.0 121.051003 1165859968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103213 PEPMASS=265.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thiamine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103213 SCANS=779 56.507801 659531.0 57.902302 659998.0 81.045303 6948760.0 90.837799 834560.0 97.627403 636261.0 122.070999 260451008.0 126.037003 980754.0 136.242996 748808.0 136.268997 851054.0 144.048004 63416000.0 149.082001 3048650.0 158.016006 729463.0 165.117004 732701.0 210.227005 1515640.0 265.112 10888200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103214 PEPMASS=131.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Mevalonic acid lactone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CCOC(=O)C1 INCHI=InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 INCHIAUX=JYVXNLLUYHCIIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103214 SCANS=780 53.2817 2056.090088 59.050098 2636.030029 67.054703 9447.19043 69.070503 156013.0 71.049698 77309.898438 85.029099 2377.040039 85.064903 3238.48999 89.060303 19875.400391 95.049698 4149.209961 103.039001 9359.429688 104.299004 2910.370117 113.059998 33751.699219 131.070007 13539.0 131.162003 3093.530029 END IONS BEGIN IONS TITLE=CCMSLIB00010103215 PEPMASS=155.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103215 SCANS=781 54.498402 3798.350098 62.5895 3451.810059 70.227501 3325.939941 70.758598 3611.02002 73.076599 47101.601562 73.391701 3248.699951 73.973999 3906.110107 81.634903 3482.110107 84.134102 3790.870117 112.037003 53112.601562 131.962006 6005.580078 138.014999 6361.0 149.970993 5429.77002 155.042999 77819.203125 155.154007 123937.0 155.167999 4880.069824 END IONS BEGIN IONS TITLE=CCMSLIB00010103216 PEPMASS=155.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103216 SCANS=782 73.076599 39732.5 85.511497 1928.630005 91.639503 2072.419922 92.404099 2580.139893 98.985001 2256.679932 104.453003 1946.310059 112.037003 23873.199219 131.960999 3436.179932 137.106995 7776.75 138.016006 3933.919922 149.972 8372.849609 155.042999 45212.800781 155.117996 3539.189941 155.154007 113055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103217 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103217 SCANS=783 65.461998 1873.76001 72.045197 9117.089844 72.058403 2097.840088 73.040298 9347.169922 90.055496 32414.300781 92.402397 2821.560059 115.050003 30133.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103218 PEPMASS=177.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103218 SCANS=784 66.759903 2873.22998 87.977402 265988.0 98.984703 2946.800049 103.777 2010.439941 110.195999 1979.98999 112.037003 2175.870117 113.376999 2281.530029 116.008003 2602.02002 126.843002 1953.079956 134.018997 326712.0 136.240005 2580.070068 159.014999 3630.330078 159.998001 75160.898438 177.024002 105852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103219 PEPMASS=115.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103219 SCANS=785 55.018501 46097.0 56.013901 4246.600098 59.4095 2856.679932 60.762798 2745.290039 61.040401 16226.5 70.029404 80818.101562 72.0448 36050.5 73.040199 183987.0 73.958801 3084.580078 73.972801 4383.890137 82.418297 2915.139893 87.055901 4591.310059 98.0242 39032.601562 104.313004 3080.419922 115.050003 89967.796875 115.058998 4954.370117 115.085999 6082.180176 115.095001 3520.25 116.033997 13587.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010103220 PEPMASS=115.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103220 SCANS=786 53.3428 1861.329956 55.018501 22211.5 56.013599 2118.659912 60.216702 1836.0 61.040298 4198.439941 62.637001 1856.170044 66.793503 2104.72998 70.029404 40930.601562 72.045097 22024.900391 73.040298 110002.0 87.056099 2348.949951 94.463097 1742.079956 98.024002 21822.300781 104.306999 2407.570068 107.551003 1805.969971 115.050003 44547.199219 115.086998 8457.69043 116.033997 7907.049805 END IONS BEGIN IONS TITLE=CCMSLIB00010103221 PEPMASS=177.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103221 SCANS=787 62.724701 4721.470215 66.759804 4825.810059 87.977402 730855.0 88.375099 3869.060059 91.112602 4032.139893 110.515999 4710.089844 112.037003 8463.400391 134.018997 900426.0 159.014008 18637.5 159.998001 191663.0 177.024002 257774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103222 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103222 SCANS=788 52.864399 10684.0 65.664803 10576.900391 66.756401 13977.0 72.964104 11534.0 73.968803 13533.599609 80.090797 11872.099609 82.416298 15425.299805 83.310997 11775.299805 86.2481 11507.400391 92.397697 13366.900391 92.653801 10550.299805 93.349297 12185.799805 104.308998 19434.0 159.091995 24369.900391 163.026001 12499.299805 164.082993 14568.5 187.085999 27961.0 189.565002 13378.799805 204.113007 120425.0 282.549011 11659.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103223 PEPMASS=204.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103223 SCANS=789 62.489799 386582.0 73.040001 408212.0 79.195396 360204.0 104.301003 392279.0 111.443001 342245.0 130.065002 4027570.0 132.069 479991.0 132.080994 14865500.0 134.561005 357856.0 142.063995 587270.0 144.080002 38125000.0 145.076004 23460700.0 159.091003 132530000.0 159.608002 395279.0 160.074997 652758.0 170.059998 8328830.0 185.427994 388055.0 187.085999 83196400.0 204.113007 5717060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103224 PEPMASS=242.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103224 SCANS=790 66.143402 5268.700195 73.9692 9207.820312 74.097 11639.200195 82.416801 6707.0 91.694099 5544.359863 118.681999 8025.370117 136.244995 8333.459961 171.401001 5800.77002 185.630005 6739.490234 212.222 10683.599609 242.070007 60364.699219 242.089996 1096240.0 242.283005 326829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103225 PEPMASS=226.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103225 SCANS=791 61.1082 63166.0 104.307999 84350.703125 183.063995 66027.5 210.302994 119531.0 226.095001 14857400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103226 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Aminovaleric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(=O)O INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103226 SCANS=792 55.054901 2199190.0 56.050098 1831720.0 58.0658 90206.5 59.049801 520152.0 59.073601 218558.0 71.703102 36279.800781 72.0812 147967.0 72.852501 35165.601562 73.659203 37302.398438 76.723198 41086.5 82.065598 192173.0 83.049599 811046.0 96.184502 45743.199219 100.075996 1122230.0 101.059998 3279730.0 104.304001 49282.199219 104.387001 36068.398438 118.085999 1178610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103227 PEPMASS=100.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Aminovaleric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(=O)O INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103227 SCANS=793 55.054901 72172.101562 56.050098 3354040.0 56.443001 8683.259766 57.034199 170816.0 57.309898 8848.769531 69.310699 10974.599609 72.081398 459032.0 72.0858 18274.800781 78.364403 9035.400391 80.075996 9756.889648 82.065697 166678.0 82.422096 11581.599609 83.085701 9906.599609 92.405701 9420.280273 100.075996 1373230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103228 PEPMASS=162.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Aminovaleric acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(=O)O INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103228 SCANS=794 60.0051 1894.849976 65.863503 1860.900024 104.315002 2391.300049 138.992004 12643.400391 162.050003 136049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103229 PEPMASS=192.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-acetamido-3-hydroxypropanoic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CO)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) INCHIAUX=JJIHLJJYMXLCOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103229 SCANS=795 62.982399 138979.0 82.828796 4400.200195 104.289001 4825.259766 130.024002 5399.359863 130.516006 4660.870117 144.003006 49058.300781 157.975006 5293.529785 162.014008 882585.0 174.013 77044.796875 179.632996 5772.089844 190.059998 4522.22998 190.912003 4417.879883 192.024002 493440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103230 PEPMASS=146.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gamma-butyrobetaine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCCC(=O)O INCHI=InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1 INCHIAUX=JHPNVNIEXXLNTR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103230 SCANS=796 52.4981 323386.0 56.639801 328798.0 59.7673 413361.0 60.081501 49552900.0 73.965698 399089.0 79.194702 394434.0 87.044601 99932400.0 92.390404 555382.0 99.562599 419867.0 136.233002 428672.0 142.966995 438293.0 146.117004 64489400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103231 PEPMASS=170.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Methyl-L-histidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1C[C@H](N)C(=O)O INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103231 SCANS=797 68.050102 59738.398438 83.060799 430481.0 93.0439 32577.400391 93.892403 34973.199219 96.068298 385855.0 97.0765 423818.0 104.297997 45814.300781 109.075996 2570350.0 110.484001 34772.199219 111.848 31855.400391 124.086998 18165900.0 125.070999 226254.0 126.101997 57375.199219 153.065994 37684.699219 170.091995 5221640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103232 PEPMASS=192.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Methyl-L-histidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1C[C@H](N)C(=O)O INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103232 SCANS=798 53.655201 6398.5 64.284103 6603.02002 98.889 7312.22998 119.057999 25602.900391 136.235992 10547.299805 136.341995 6286.189941 146.067993 7395.799805 147.052994 313036.0 174.063995 16896.199219 175.046997 10681.099609 192.074005 1178590.0 192.669998 7870.359863 END IONS BEGIN IONS TITLE=CCMSLIB00010103233 PEPMASS=312.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ophthalmic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=JCMUOFQHZLPHQP-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103233 SCANS=799 58.824799 11034.700195 66.757797 16927.599609 92.394203 21206.199219 98.021202 68190.296875 104.458 11126.900391 136.229004 13168.599609 144.992996 18859.599609 146.988007 48187.199219 152.031998 95538.5 183.074005 650472.0 188.070999 46335.0 191.988007 13495.0 204.378006 15900.099609 215.164993 11753.400391 219.074005 121870.0 237.084 109949.0 267.093994 545532.0 294.105011 341012.0 295.088989 215468.0 302.992004 70889.703125 312.071991 665728.0 312.11499 4864720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103234 PEPMASS=214.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Methyl-L-histidine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1C[C@H](N)C(=O)O INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103234 SCANS=800 57.070599 2298.26001 59.673901 2322.280029 62.9823 13177.5 69.441597 2196.879883 73.961998 2286.159912 78.2519 2296.810059 85.5541 2031.290039 92.389297 3036.73999 117.987 19605.5 129.820999 2264.51001 146.069 17455.300781 168.052002 4674.209961 214.056 1071770.0 214.251999 174849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103235 PEPMASS=328.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ophthalmic acid CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=JCMUOFQHZLPHQP-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103235 SCANS=801 82.406502 3250.639893 83.636703 2141.179932 98.983902 2459.800049 118.378998 2306.870117 162.962997 2997.76001 199.048004 8839.830078 301.32901 3104.25 310.079987 4114.200195 317.235992 2252.26001 328.014008 4615.22998 328.045013 60473.601562 328.088989 182090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103236 PEPMASS=290.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ophthalmic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=JCMUOFQHZLPHQP-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103236 SCANS=802 55.169998 41473.300781 55.8876 51728.601562 57.508701 45511.601562 58.0658 11818500.0 58.680698 45646.101562 76.039803 52184.101562 84.0448 1036590.0 86.096703 66494.398438 91.9646 46572.898438 96.9953 373155.0 98.992401 213946.0 104.560997 52652.898438 124.074997 85824.601562 130.050003 643730.0 136.223007 54093.601562 142.050003 63323.601562 161.091995 8112750.0 169.095993 109117.0 170.065994 130665.0 170.080994 264057.0 197.091995 287060.0 202.985001 93314.203125 214.074997 65530.601562 215.102005 3518640.0 227.102005 432707.0 243.209 53039.5 271.39801 59458.0 272.07901 1317880.0 272.118988 87339.203125 273.108002 510647.0 290.089996 2825740.0 290.134003 2044990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103237 PEPMASS=374.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103237 SCANS=803 54.6548 2156.870117 64.641197 2273.22998 71.395798 2163.929932 82.057999 2212.360107 97.775902 2472.850098 104.304001 2371.280029 111.142998 2985.429932 118.676003 3014.459961 124.938004 43324.898438 136.238007 3154.649902 141.962997 2334.52002 142.947998 21696.199219 208.957993 3866.070068 238.968994 29806.800781 254.065002 17541.800781 374.02301 633431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103238 PEPMASS=659.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103238 SCANS=804 56.437099 2751.080078 68.7668 2825.649902 73.973198 3521.320068 97.028702 19272.800781 128.494003 2850.629883 135.972 3100.449951 136.061996 163761.0 176.994995 6389.450195 185.444 4007.02002 204.087997 5919.5 231.766998 3212.389893 232.082001 6358.149902 312.046997 25024.900391 330.05899 709006.0 410.993988 3463.050049 659.106018 14760.799805 END IONS BEGIN IONS TITLE=CCMSLIB00010103239 PEPMASS=330.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103239 SCANS=805 57.235298 30991.800781 60.317799 30156.699219 60.550201 32113.599609 69.034203 155368.0 73.9636 30292.599609 74.292198 40008.199219 78.718803 36688.199219 88.0215 36376.0 92.396202 43818.199219 97.028801 747143.0 98.984596 182743.0 113.378998 34523.5 118.678001 40791.800781 136.061996 11123200.0 136.231995 36171.800781 136.714005 32678.800781 176.994995 313286.0 204.087997 204800.0 212.832001 40485.898438 212.852997 50761.0 214.072006 128893.0 232.082993 368669.0 250.091995 65704.203125 312.049011 1124850.0 330.05899 16980100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103240 PEPMASS=330.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103240 SCANS=806 69.034203 196666.0 92.405502 33333.199219 97.028801 648281.0 98.984497 189589.0 104.313004 35825.398438 104.420998 37428.398438 130.664993 34813.699219 136.061996 10985900.0 176.994003 246115.0 177.535004 41084.199219 190.072006 44753.5 204.087997 229460.0 210.317993 41045.300781 214.072006 70698.0 232.082001 274502.0 250.093002 46912.800781 311.449005 40729.699219 312.049011 949380.0 330.05899 15494700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103241 PEPMASS=659.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103241 SCANS=807 92.398102 2827.050049 97.028702 19715.599609 113.661003 2800.850098 118.677002 3673.02002 136.061996 150813.0 136.238007 3398.639893 137.292999 2970.139893 141.179001 3054.889893 148.901993 2986.389893 180.897995 2840.219971 204.087006 3399.939941 232.082993 5221.330078 266.770996 3091.340088 312.048004 23524.800781 330.05899 583922.0 388.470001 3004.889893 491.316986 2975.75 659.112 7128.580078 END IONS BEGIN IONS TITLE=CCMSLIB00010103242 PEPMASS=374.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103242 SCANS=808 51.372898 2172.949951 55.253601 2192.719971 63.343102 2730.780029 72.818497 2373.370117 73.954697 2221.439941 96.871399 2464.5 117.053001 2479.639893 124.936996 32363.900391 131.714005 2349.22998 133.539993 2790.610107 136.229004 3214.76001 137.582001 3271.01001 142.947998 22808.800781 154.578995 2272.97998 155.692993 2424.27002 208.957993 3303.889893 219.852997 2838.280029 233.908997 2618.290039 238.968994 24547.099609 249.783005 2407.850098 254.063995 13860.200195 374.02301 565031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103243 PEPMASS=324.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-CYTIDYLIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103243 SCANS=809 51.102299 2137.620117 53.751202 2189.159912 61.504501 2170.600098 85.668098 2261.580078 95.023903 2572.810059 96.423698 2122.659912 110.369003 2106.139893 112.051003 463572.0 118.667 2626.399902 158.981995 2263.290039 173.416 2129.22998 177.072006 2696.899902 200.742004 2188.800049 207.959 5887.490234 207.983002 11391.099609 213.014999 2639.719971 213.222 2831.52002 269.471008 2198.300049 END IONS BEGIN IONS TITLE=CCMSLIB00010103244 PEPMASS=346.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-CYTIDYLIC ACID CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103244 SCANS=810 52.828899 2198.47998 63.0742 2161.22998 66.753197 2712.949951 73.964897 2492.070068 84.082001 2505.76001 92.3918 2999.639893 96.995598 8376.400391 112.051003 17503.699219 133.742996 2667.060059 134.033005 252446.0 157.994003 3021.929932 158.007996 3418.939941 168.069 3310.639893 186.977997 2527.969971 191.210007 2595.909912 216.985992 4092.26001 226.082001 31853.300781 234.998001 168869.0 246.046997 3670.399902 248.063004 5223.910156 270.082001 134724.0 288.092987 751489.0 328.028992 30617.800781 346.041992 212693.0 346.144012 40084.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010103245 PEPMASS=129.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxy-5-oxopentanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCCC(=O)O INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103245 SCANS=811 53.0392 2741.639893 55.018501 33205.0 55.054901 67573.601562 57.034199 22684.900391 61.029099 13381.0 63.8027 2454.77002 65.039299 4960.680176 67.054703 3561.25 69.0298 3929.639893 69.034103 103367.0 69.461899 2570.98999 71.0495 23649.699219 73.0289 2756.850098 81.033997 2860.080078 82.417 3226.399902 83.049599 170008.0 85.0289 121128.0 99.044403 12830.599609 104.309998 2522.070068 111.043999 49002.699219 129.054993 20312.099609 129.102997 5128.259766 END IONS BEGIN IONS TITLE=CCMSLIB00010103246 PEPMASS=180.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Salsolinol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1NCCc2cc(O)c(O)cc21 INCHI=InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 INCHIAUX=IBRKLUSXDYATLG-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103246 SCANS=812 59.537399 207296.0 74.323402 195321.0 90.768898 177164.0 92.403801 267035.0 115.054001 215629.0 117.07 9818580.0 135.044006 341439.0 135.080002 271972.0 137.059998 7091040.0 137.070999 422302.0 145.065002 36884200.0 151.074997 2146700.0 158.014999 250236.0 163.042999 357010.0 163.074997 67727800.0 180.102005 75714496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103247 PEPMASS=345.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thiamin phosphate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1 INCHI=InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 INCHIAUX=HZSAJDVWZRBGIF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103247 SCANS=813 50.497299 7461.629883 81.045197 117437.0 122.070999 3156010.0 125.734001 8032.919922 126.037003 435349.0 148.643005 8230.009766 187.302002 7782.319824 224.014008 691632.0 247.100006 9178.150391 345.076996 498922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103248 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3',5'-Triiodo-L-thyronine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103248 SCANS=814 55.584702 148847.0 65.312103 131957.0 65.714203 198390.0 69.787903 139634.0 92.413399 233746.0 104.325996 211113.0 117.056999 1328090.0 118.065002 276058.0 160.014999 725463.0 180.056 317231.0 184.052002 2872290.0 197.059998 2132370.0 197.080002 282386.0 198.067001 6356500.0 208.050995 623010.0 210.065994 687758.0 211.037994 827110.0 212.044998 950883.0 216.949997 1030710.0 219.936996 1242200.0 224.070007 2314090.0 225.054993 616482.0 225.078003 5748450.0 226.063004 1202750.0 232.945007 1181160.0 234.923996 870433.0 236.044998 230456.0 237.052994 183533.0 238.612 155706.0 253.048996 248438.0 254.057007 1966550.0 259.957001 1382610.0 286.920013 248462.0 306.959991 703839.0 322.955994 744546.0 323.963013 197767.0 324.971985 2754890.0 334.954987 684673.0 335.963989 318850.0 338.951996 177482.0 349.963013 184041.0 350.973999 1215700.0 351.981995 792428.0 352.96701 280949.0 358.839996 164816.0 362.951996 305457.0 380.960999 336386.0 395.342987 167253.0 410.261993 170373.0 450.868011 3899940.0 451.876007 1565400.0 461.860992 273020.0 462.868011 573443.0 465.860992 1242350.0 477.877014 353413.0 478.886993 6142600.0 507.865997 8243780.0 592.76001 1580670.0 605.791016 38449000.0 634.770996 2319690.0 651.796997 38466200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103249 PEPMASS=283.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glucose-1-phosphate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103249 SCANS=815 52.7005 2253.840088 63.7286 2140.070068 69.089104 2398.48999 73.959503 2159.550049 81.116501 2435.219971 82.509201 2001.75 85.2855 2544.23999 93.6987 2288.699951 95.219902 1989.25 104.991997 19608.400391 119.052002 2243.169922 120.966003 191705.0 132.718994 2233.850098 156.837006 2142.719971 170.085999 2496.27002 185.042007 138386.0 189.130005 2488.719971 212.518005 2880.120117 245.281006 2375.679932 283.019012 30227.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010103250 PEPMASS=392.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=s-hexylglutathione CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103250 SCANS=816 53.8041 3163.209961 58.995701 6633.580078 66.977203 3665.169922 67.5802 4655.399902 76.022102 7045.930176 84.0448 43974.0 85.1017 7247.72998 86.990501 5661.430176 92.392998 5164.370117 96.676201 3518.060059 104.305 5454.350098 116.008003 7124.040039 116.016998 141893.0 120.907997 4850.810059 129.065994 7298.740234 130.050003 60430.398438 136.231995 4524.470215 143.089005 27627.599609 144.011002 111796.0 145.059998 4748.029785 160.115005 380191.0 162.022003 272832.0 200.311005 4556.609863 208.041 28378.900391 217.820007 3900.870117 246.115005 925386.0 263.141998 305869.0 295.188995 3837.709961 299.141998 6676.160156 305.109985 4258.089844 317.153015 73188.601562 329.153015 17059.900391 374.174011 6412.040039 375.158997 5833.740234 392.18399 341578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103251 PEPMASS=414.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=s-hexylglutathione CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103251 SCANS=817 61.810902 2674.449951 68.068703 2602.73999 73.967499 3435.439941 78.5569 2676.01001 82.412903 3525.320068 89.2071 2319.969971 98.021698 3279.719971 136.231003 2928.669922 150.112 2577.48999 152.031006 4211.459961 211.076004 4901.819824 212.033005 55211.5 251.065002 3451.639893 278.075989 5266.790039 279.05899 10408.700195 285.123993 74846.101562 294.035004 13896.900391 312.123993 2824.149902 321.122986 4691.919922 332.056 52550.0 369.144989 59125.800781 396.153992 16628.199219 397.035004 3357.219971 397.139008 13604.900391 414.061005 42338.300781 414.165985 890445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103252 PEPMASS=197.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4033-40-3 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=N)O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103252 SCANS=818 50.162399 9688.94043 53.7682 9338.980469 87.517799 8255.389648 104.300003 10313.299805 106.000999 9566.80957 132.959 15708.400391 138.904007 9662.25 144.173004 8722.870117 155.042999 132645.0 155.973999 51832.300781 173.985001 16450.0 180.026993 367012.0 197.052994 428778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103253 PEPMASS=88.0393 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4033-40-3 CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=N)O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103253 SCANS=819 58.9146 1643.069946 60.191002 1751.849976 66.355499 2001.959961 68.050201 2231.139893 69.835297 1905.469971 70.029404 16798.800781 70.065697 86092.101562 72.998596 4303.97998 82.415001 1961.599976 83.973 1787.640015 87.229797 2015.449951 88.022102 21074.0 88.039803 135898.0 88.076202 219704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103254 PEPMASS=175.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4033-40-3 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=N)O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103254 SCANS=820 51.0271 3436.73999 58.436901 2790.51001 60.044899 22636.199219 67.612099 2763.300049 70.029404 76843.203125 70.233902 2739.959961 74.024399 18507.400391 87.055801 101082.0 88.022102 16103.299805 88.039803 272756.0 98.0243 5491.330078 98.984596 11395.599609 99.008301 12396.0 115.050003 5248.97998 116.033997 31734.199219 129.888 2858.679932 130.031998 12579.400391 130.050003 110590.0 133.048996 4764.02002 133.061005 131904.0 157.992996 4242.120117 158.044998 175369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103255 PEPMASS=219.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4033-40-3 CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=N)O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103255 SCANS=821 52.340801 1879.920044 55.168598 1956.209961 62.982399 36465.800781 63.4818 1903.719971 66.915398 2368.080078 88.992897 2065.360107 93.580704 2408.169922 104.009003 59916.699219 118.704002 2366.290039 124.848999 2141.919922 130.024002 2553.590088 136.229004 2731.899902 141.987 17702.099609 157.035004 12644.599609 159.998001 49071.699219 170.641998 2211.909912 175.044998 20896.5 201.024002 168660.0 219.035004 523602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103256 PEPMASS=130.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103256 SCANS=822 56.050201 2345340.0 60.542599 271107.0 66.745796 307503.0 84.081398 172894000.0 104.293999 323651.0 130.085999 41648600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103257 PEPMASS=130.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103257 SCANS=823 52.662998 297778.0 56.050201 1714600.0 57.721802 308884.0 73.971298 320866.0 79.010201 262441.0 84.081299 173903008.0 92.399399 322732.0 118.681 313090.0 119.042 299186.0 130.085999 42585600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103258 PEPMASS=152.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103258 SCANS=824 57.5425 1890.790039 61.890999 2038.449951 64.274101 2118.459961 81.961403 1897.51001 84.231796 2330.0 92.396698 2099.439941 92.402802 2588.449951 96.995697 20450.199219 110.027 3064.939941 122.507004 2090.860107 123.061996 2080.780029 134.063004 49113.898438 140.651993 1983.97998 150.914993 2037.839966 152.054001 3321.879883 152.067993 90986.796875 152.106003 2163.040039 152.143005 11866.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010103259 PEPMASS=152.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103259 SCANS=825 58.982498 1838.790039 60.542 2092.149902 63.923302 2039.410034 79.358597 1865.869995 96.995598 24613.099609 104.292999 2182.219971 104.974998 2311.939941 107.959999 2142.580078 134.063004 68078.703125 152.054001 3843.570068 152.067993 90055.898438 152.143997 9926.959961 END IONS BEGIN IONS TITLE=CCMSLIB00010103260 PEPMASS=166.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103260 SCANS=826 52.2089 243040.0 57.283199 277109.0 64.982498 246476.0 65.039398 689211.0 66.748398 270157.0 73.958702 276299.0 78.2118 272017.0 92.050201 617750.0 92.388397 297885.0 96.995598 300875.0 110.059998 1175900.0 118.667 332917.0 120.044998 1416080.0 122.059998 475319.0 124.040001 373977.0 131.272995 334157.0 138.054993 8562080.0 148.039001 105921000.0 166.050003 230582000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103261 PEPMASS=206.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103261 SCANS=827 66.746696 7972.089844 73.965401 9271.160156 104.292999 9922.490234 108.195999 7543.040039 109.557999 9525.009766 110.310997 8721.629883 114.857002 8689.790039 116.053001 58265.601562 128.302994 8744.740234 132.042007 1769270.0 136.218994 8997.519531 136.733994 8583.259766 162.052002 1591940.0 177.199005 8707.799805 188.031998 422078.0 204.927002 11255.5 206.042007 701520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103262 PEPMASS=184.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103262 SCANS=828 76.129501 804348.0 82.408096 1031640.0 124.863998 740712.0 138.054993 6279650.0 148.024994 1746240.0 148.029007 2544480.0 148.039001 162154000.0 166.050003 583582976.0 184.059998 132728000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103263 PEPMASS=148.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NMDA CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103263 SCANS=829 51.357101 30540.0 60.044998 65977.203125 66.757797 37416.800781 76.436897 31341.800781 84.0448 832952.0 88.039703 7831520.0 102.055 2674960.0 102.063004 58977.101562 108.366997 29486.800781 124.042 65143.398438 135.675995 31707.800781 148.059998 538906.0 148.078995 778248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103264 PEPMASS=217.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl beta-D-galactoside CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 INCHIAUX=HOVAGTYPODGVJG-VOQCIKJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103264 SCANS=830 55.054798 29672.199219 56.659 16014.299805 60.045101 239141.0 60.976002 15745.700195 61.040298 38930.0 71.086197 212665.0 74.0606 84186.203125 79.054497 20309.199219 81.070297 24976.0 85.0401 393017.0 87.055901 374636.0 99.080902 217388.0 103.050003 76279.703125 107.085999 74440.0 114.127998 230376.0 119.600998 15654.099609 124.112 21677.900391 125.096001 66491.601562 129.126999 22906.800781 131.503998 15704.700195 142.123001 551535.0 142.134995 21663.099609 147.798996 17110.900391 157.121994 198209.0 168.100998 75294.796875 185.128006 31005.400391 210.697006 26001.900391 217.067993 3477190.0 217.154007 1000230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103265 PEPMASS=192.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NMDA CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103265 SCANS=831 53.547199 2133.399902 62.982399 91902.0 62.986 4405.450195 66.520401 1880.030029 74.535896 2511.110107 83.686401 2191.790039 85.044197 2357.790039 92.396896 2355.969971 100.266998 1887.910034 104.992996 3388.709961 108.007004 2275.360107 116.992996 17593.0 132.003006 410530.0 132.988007 2957.899902 135.828995 2490.97998 148.035004 4571.580078 155.257996 2147.820068 158.001007 2145.409912 160.981995 23002.099609 185.442001 2161.870117 192.024002 78174.601562 192.160995 3168.389893 END IONS BEGIN IONS TITLE=CCMSLIB00010103266 PEPMASS=186.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103266 SCANS=832 50.695702 18485.900391 55.176498 21357.400391 64.314697 17895.699219 72.514603 17471.599609 89.1054 19711.900391 92.406403 18612.900391 103.274002 18639.699219 117.083 21025.900391 156.391998 19298.5 163.806 18020.099609 186.037994 1849750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103267 PEPMASS=164.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103267 SCANS=833 60.5588 411754.0 64.968803 401373.0 68.834198 437979.0 92.024696 586514.0 96.055702 3480110.0 98.190399 520166.0 104.321999 482701.0 110.035004 842807.0 118.697998 475854.0 119.035004 6198280.0 121.051003 15679800.0 136.061996 800424.0 137.044998 12258400.0 147.029999 3779910.0 164.056 395295008.0 165.039993 58174600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103268 PEPMASS=327.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103268 SCANS=834 73.978203 3951.870117 75.309898 3919.75 75.977402 4289.799805 78.4179 3499.090088 89.060097 4300.669922 91.9217 3727.449951 92.405296 4682.299805 92.412102 3585.830078 98.984398 24982.5 104.319 5125.390137 164.056 160470.0 172.459 3783.600098 174.992004 6747.25 251.001007 4793.330078 327.076996 19276.400391 327.118988 6013.870117 327.380005 18263.599609 328.136993 4119.419922 END IONS BEGIN IONS TITLE=CCMSLIB00010103269 PEPMASS=178.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-histidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103269 SCANS=835 64.826202 1962.47998 82.412804 2005.530029 88.021698 16668.0 92.393303 2765.389893 98.984398 2616.97998 133.037003 36006.800781 135.091003 1929.97998 137.121002 2024.849976 159.964005 3776.72998 175.529007 1951.25 177.975006 9071.580078 178.059006 188311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103270 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-histidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103270 SCANS=836 54.154598 23994.400391 66.753799 26332.5 73.965302 28819.0 81.979698 23714.099609 82.053101 128483.0 83.060799 492566.0 93.045097 297150.0 95.060799 1135080.0 110.070999 16821600.0 111.056 54367.601562 138.065994 23499.800781 150.320999 20691.300781 156.076996 2915520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103271 PEPMASS=360.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trehalose CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103271 SCANS=837 56.5191 1980.109985 57.644901 2180.850098 61.028999 2277.389893 69.034203 5551.77002 85.0289 73670.796875 91.039597 3737.419922 91.482903 2517.659912 96.0867 2212.830078 97.0289 13176.200195 109.028999 4471.279785 111.549004 2147.25 127.039001 25461.400391 136.238998 2491.939941 145.048996 92409.203125 153.041 2680.310059 163.059998 43105.398438 180.899994 2227.340088 196.509995 2518.580078 198.078003 3263.330078 198.097 4711.72998 246.199005 2507.820068 264.981995 2531.469971 304.09201 2371.100098 325.113007 22710.699219 342.139008 9159.0 360.148987 37705.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010103272 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103272 SCANS=838 55.1628 1102140.0 55.1707 1152050.0 72.876602 1100860.0 89.039299 4340460.0 116.049004 1827840.0 118.679001 1116100.0 136.238998 1325040.0 144.044006 4964100.0 162.022995 1709480.0 162.054993 576116992.0 190.050003 601036032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103273 PEPMASS=172.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103273 SCANS=839 50.967602 2961.129883 62.6661 3487.070068 63.5439 3583.360107 72.0448 18876.800781 73.048203 5077.109863 75.215797 3917.189941 87.044098 4193.839844 89.038902 259078.0 89.071198 20087.400391 90.074699 14339.400391 91.054497 3659.669922 116.050003 792477.0 117.031998 25568.199219 120.043999 28686.5 134.059998 120754.0 144.044006 102986.0 144.057007 5274.52002 157.076004 7171.330078 161.046997 8591.129883 161.522003 27231.800781 162.054993 21167200.0 162.589996 25038.599609 163.059998 13928.0 164.059006 39487.601562 172.151993 52025.300781 172.169006 11895.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010103274 PEPMASS=212.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103274 SCANS=840 56.276501 5353.080078 71.9533 4252.419922 92.4254 4271.5 104.309998 4895.450195 126.457001 4813.669922 136.237 5396.069824 164.977005 6437.470215 168.042007 61611.300781 171.153 5284.490234 181.649002 4986.560059 190.309998 4911.600098 205.988998 5633.200195 206.988998 33285.800781 209.003998 4824.680176 212.031998 191900.0 212.052994 6946.27002 212.210999 6419.240234 END IONS BEGIN IONS TITLE=CCMSLIB00010103275 PEPMASS=187.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Phospho-D-Glyceric Acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](CO)OP(=O)(O)O INCHI=InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 INCHIAUX=GXIURPTVHJPJLF-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103275 SCANS=841 59.991001 2947.600098 66.758797 2100.139893 71.013603 3804.969971 73.969803 2959.300049 83.086304 18358.599609 88.022102 105311.0 89.024101 3644.76001 98.984596 518862.0 104.311996 2244.129883 104.992996 93738.101562 105.047997 5189.47998 110.250999 2098.669922 116.995003 9660.599609 122.984001 2384.800049 135.302994 2442.399902 136.240997 2606.27002 140.994995 350546.0 163.977997 3459.209961 168.973999 4414.600098 168.988998 58557.101562 187.0 43567.601562 187.108002 4352.970215 187.126007 61153.398438 187.145004 4164.580078 END IONS BEGIN IONS TITLE=CCMSLIB00010103276 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lactose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QKKXKWKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103276 SCANS=842 63.155499 2306.790039 66.207001 2138.629883 66.761398 2413.449951 66.765198 2265.439941 74.236099 2320.879883 82.425003 3117.580078 88.987801 2212.73999 92.405602 3654.379883 104.316002 2670.889893 121.725998 2723.429932 125.653 2314.629883 130.328995 2457.850098 136.255005 3121.780029 138.244995 2719.570068 194.479996 2354.0 203.052994 2543.439941 235.143005 2705.820068 305.084015 5150.629883 365.105011 945259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103277 PEPMASS=242.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-succinyl-L-homoserine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 INCHIAUX=GNISQJGXJIDKDJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103277 SCANS=843 50.172298 2057.179932 58.144299 1993.599976 69.391403 1921.369995 73.967003 2270.01001 77.596802 2129.22998 82.414101 3202.98999 92.396599 2489.75 102.396004 2393.449951 124.037003 17236.599609 131.173996 2365.409912 141.016006 12105.700195 142.046997 15420.099609 151.714996 2447.860107 157.998993 2507.820068 197.042007 103279.0 206.042007 9421.660156 210.046005 2621.600098 214.216995 3571.139893 224.052994 180204.0 225.037003 12057.299805 242.063004 657565.0 242.209 3379.51001 242.246994 3676.639893 242.283997 22355.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010103278 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cellobiose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-CUHNMECISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103278 SCANS=844 115.275002 2395.159912 118.681999 3527.179932 155.328995 2645.51001 365.105011 540346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103279 PEPMASS=220.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-succinyl-L-homoserine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 INCHIAUX=GNISQJGXJIDKDJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103279 SCANS=845 56.050201 662730.0 66.756798 15692.400391 73.029099 88231.703125 74.0243 238571.0 74.060699 1320480.0 84.044998 171387.0 85.028503 15842.0 85.814003 14076.200195 92.396202 15405.900391 100.858002 15780.799805 101.024002 479290.0 102.055 4012010.0 104.307999 22419.099609 118.681999 18031.199219 120.066002 1224450.0 126.055 27472.699219 138.054001 22760.199219 174.074997 16644.099609 184.061005 135845.0 202.070999 98655.101562 220.082001 694191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103280 PEPMASS=213.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=14289-34-0 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 INCHIAUX=GMKMEZVLHJARHF-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103280 SCANS=846 55.683399 2092.370117 66.098503 2081.26001 69.9384 2268.27002 88.076302 30278.800781 104.310997 2077.530029 123.657997 1948.790039 131.307999 2649.280029 136.238998 2109.129883 150.052002 22653.599609 195.074005 27773.699219 196.057999 25740.900391 207.988007 2182.48999 213.084 267176.0 213.160004 13850.700195 213.179993 4351.509766 END IONS BEGIN IONS TITLE=CCMSLIB00010103281 PEPMASS=191.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=14289-34-0 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 INCHIAUX=GMKMEZVLHJARHF-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103281 SCANS=847 55.055 31310.5 56.050201 7344.299805 59.1679 4622.560059 66.757698 4441.419922 71.674103 4995.419922 73.970001 5584.069824 82.065598 389593.0 84.081299 179050.0 100.075996 34832.199219 102.054001 4898.629883 104.307999 6105.540039 110.059998 19852.199219 114.055 11455.0 116.630997 4449.359863 128.070999 3820010.0 145.097 85821.296875 147.710007 4740.029785 156.065994 53688.199219 173.091995 347124.0 174.076004 164322.0 191.102005 503256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103282 PEPMASS=202.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103282 SCANS=848 55.018501 51918.601562 57.070599 139162.0 62.8265 9272.700195 64.480103 9881.299805 64.704697 9665.410156 66.7631 10328.0 67.054901 60586.0 69.070503 191362.0 70.029297 126747.0 72.044998 313037.0 73.028999 296865.0 74.0242 22560.699219 83.0494 19118.300781 85.065201 134754.0 86.097 155315.0 87.080803 115777.0 90.055199 79243.703125 91.540199 10206.5 92.404503 15909.5 95.0495 211960.0 96.0812 20517.699219 98.024002 571152.0 99.080803 14835.599609 100.040001 289641.0 103.075996 69879.796875 112.075996 20476.900391 113.059998 122593.0 116.033997 792460.0 118.050003 9337.030273 124.075996 601641.0 128.033997 13079.799805 130.085999 61641.699219 131.070007 41544.898438 132.102005 43905.699219 138.091003 9832.730469 142.085999 723454.0 148.097 50024.800781 156.102005 94942.898438 157.938004 10504.0 160.097 349620.0 160.748001 10540.299805 166.085999 103233.0 174.113007 156708.0 181.371002 9790.639648 184.097 1079510.0 202.106995 3155090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103283 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103283 SCANS=849 55.000999 159506.0 55.5135 159112.0 57.070599 930350.0 59.049801 899765.0 67.054802 287713.0 69.070396 1468040.0 70.029404 787659.0 72.044899 3372590.0 73.028801 661628.0 73.979103 174881.0 82.4282 207343.0 83.735298 173106.0 85.065201 2462550.0 86.096901 393652.0 87.080704 275019.0 90.055397 38997900.0 95.049698 1444370.0 98.024002 2884630.0 100.040001 927254.0 103.075996 2638040.0 113.059998 896824.0 116.033997 5600700.0 124.075996 3809650.0 135.559006 161980.0 136.259003 194097.0 142.085999 2519090.0 143.393997 193110.0 153.983994 185079.0 156.102005 319147.0 160.095993 1038100.0 166.085999 1071130.0 174.113007 1328820.0 184.095993 10024400.0 202.106995 15909500.0 205.992004 165219.0 220.117996 20086100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103284 PEPMASS=242.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103284 SCANS=850 56.447201 18773.199219 65.727203 18075.099609 70.206596 16722.699219 73.195198 22573.099609 112.037003 506705.0 118.513 19957.300781 141.123993 22427.099609 153.052002 481550.0 154.615997 22467.300781 171.061996 33672.199219 186.029007 18185.5 208.315994 95031.898438 224.089005 520920.0 242.098999 9182970.0 242.283005 357800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103285 PEPMASS=136.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103285 SCANS=851 51.394699 1870.099976 91.054802 3051.110107 94.040398 13543.200195 119.035004 28284.0 136.022003 55585.300781 136.061996 1607820.0 136.112 17469.599609 137.046005 43758.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010103286 PEPMASS=158.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103286 SCANS=852 72.080902 2117.219971 82.995201 2583.439941 96.592201 2397.659912 100.075996 3699.879883 106.008003 2283.419922 114.091003 2570.610107 114.111 3546.530029 116.972 13307.0 118.672997 3199.280029 129.953995 2239.810059 152.968994 8472.719727 158.044006 64225.0 158.095993 104106.0 158.117004 12763.0 158.154007 14920.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010103287 PEPMASS=162.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-Carboxymethyl-L-cysteine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CSCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103287 SCANS=853 55.018501 9283.69043 62.624599 2040.130005 68.050102 37113.898438 73.028999 14011.299805 74.0065 61505.0 74.019699 3531.580078 74.0242 77302.101562 74.990501 20922.699219 82.860199 2387.030029 84.044197 2040.040039 88.022003 37322.699219 88.039597 4195.660156 92.0168 35981.101562 92.406799 2591.949951 102.055 3549.159912 102.985001 19580.099609 109.778 1839.810059 112.039001 4052.780029 116.016998 366426.0 120.011002 61131.300781 120.963997 14779.700195 120.995003 199900.0 134.026993 4319.660156 138.544006 1932.290039 146.634003 2389.23999 156.962997 9238.05957 157.298004 2387.959961 162.022003 289225.0 162.112 4726.149902 END IONS BEGIN IONS TITLE=CCMSLIB00010103288 PEPMASS=180.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-Carboxymethyl-L-cysteine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CSCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103288 SCANS=854 58.995701 3750.439941 60.081501 25216.599609 61.011299 110250.0 61.014702 4764.009766 66.247498 2267.590088 71.603104 2223.159912 73.0112 4279.330078 73.642799 2500.909912 74.0065 29729.699219 86.990501 15123.0 88.022003 61194.101562 88.039803 5340.830078 89.005997 628615.0 96.995499 39305.0 102.985001 22947.099609 104.306999 2527.620117 105.000999 23331.599609 107.015999 4962.740234 116.016998 94431.101562 117.000999 133780.0 118.694 2618.27002 120.011002 2505.459961 125.099998 2825.530029 130.248001 2470.22998 134.026993 207568.0 135.011002 148536.0 144.996002 5840.029785 158.024994 3216.639893 162.020996 30233.300781 162.093994 16282.200195 163.005997 507875.0 180.031998 96281.101562 180.048996 4245.799805 180.104996 267445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103289 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminoisobutyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(N)C(=O)O INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103289 SCANS=855 58.0658 7969500.0 59.049801 172077.0 59.215401 18941.199219 87.044601 37833.101562 92.401497 29682.0 104.070999 216756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103290 PEPMASS=148.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminoisobutyric acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(N)C(=O)O INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103290 SCANS=856 52.467499 7913.77002 74.887398 7655.799805 82.425697 9017.660156 103.608002 9006.540039 124.042 39225.5 139.826996 9602.269531 148.033997 623641.0 148.078995 249356.0 148.112 34421.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103291 PEPMASS=90.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=sarcosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNCC(=O)O INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103291 SCANS=857 66.760498 51084.800781 68.9795 37760.199219 70.6875 34357.898438 87.979401 41004.601562 90.055397 726408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103292 PEPMASS=134.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=sarcosine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNCC(=O)O INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103292 SCANS=858 51.527699 9894.299805 52.0508 10428.700195 55.170799 9975.799805 55.859901 9882.259766 62.713799 10253.299805 82.4179 12860.700195 92.396698 9241.400391 104.305 10956.5 116.421997 9890.070312 134.018997 216198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103293 PEPMASS=150.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyladenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc(N)c2ncnc1-2 INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103293 SCANS=859 55.029999 1585650.0 63.186001 1476890.0 73.055901 1523830.0 82.040199 5424900.0 82.427101 1893050.0 86.729797 1563630.0 92.4049 1612220.0 96.056198 3258090.0 97.550201 1469060.0 98.633102 1256090.0 101.587997 1557230.0 108.042999 2036970.0 108.056 2701620.0 109.051003 16443600.0 123.067001 24159600.0 133.050995 40368500.0 135.054001 3467850.0 143.130997 1486680.0 149.600006 3301790.0 150.076996 2876969984.0 150.557007 2618210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103294 PEPMASS=299.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyladenine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc(N)c2ncnc1-2 INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103294 SCANS=860 54.225201 2030.810059 66.764 2920.060059 69.762604 2247.570068 92.404602 2952.560059 134.546005 2365.639893 150.076996 257900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103295 PEPMASS=159.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypoxanthine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103295 SCANS=861 63.104401 26847.599609 65.841499 24854.699219 70.656898 21748.400391 75.241699 25707.599609 82.397003 40025.601562 104.285004 31336.800781 159.028 2134420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103296 PEPMASS=273.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypoxanthine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103296 SCANS=862 50.379501 15932.5 50.464802 15817.700195 53.548302 19591.800781 53.6968 17029.599609 82.3983 22071.800781 109.293999 17341.300781 122.143997 17734.5 122.414001 17754.800781 137.033997 29623.5 137.046005 700364.0 157.968002 18234.900391 164.697006 19267.300781 212.516006 17032.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010103297 PEPMASS=137.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypoxanthine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103297 SCANS=863 52.7836 1178230.0 55.029701 1758890.0 55.9743 1164550.0 57.500401 1146910.0 67.029701 1372420.0 73.951302 1370830.0 82.040604 2671630.0 82.3955 1945470.0 92.372597 1368520.0 94.040497 27324300.0 110.035004 44392400.0 112.051003 4496840.0 119.035004 39637300.0 122.781998 1184420.0 135.546997 1597470.0 136.207001 1216730.0 137.046005 1124220032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103298 PEPMASS=119.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypoxanthine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103298 SCANS=864 61.723301 2466.120117 62.6814 2384.449951 64.9375 2190.379883 66.740097 3754.560059 67.029701 35511.398438 73.949303 3258.26001 77.013901 3186.98999 91.054802 4173.27002 92.024803 94652.898438 101.115997 2999.300049 104.281998 3359.27002 118.648003 3032.550049 119.035004 1144780.0 119.060997 80975.101562 119.089996 11027.200195 119.125999 11702.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010103299 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103299 SCANS=865 53.0882 342461.0 54.4403 376686.0 64.295303 339961.0 64.957001 372162.0 66.822601 374846.0 92.387802 529712.0 104.292999 390790.0 132.044998 3222680.0 136.216995 404010.0 147.005997 435365.0 150.906006 360340.0 152.951004 411872.0 164.401001 376861.0 178.050003 133221000.0 206.044998 176676000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103300 PEPMASS=188.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103300 SCANS=866 51.023899 4583.839844 68.9981 3984.540039 82.416 3466.090088 88.021797 14287.299805 92.395599 3033.540039 104.050003 49688.601562 105.033997 7150.439941 107.036003 6320.919922 110.059998 21166.0 132.044006 3435740.0 136.039001 11706.700195 150.054993 6434.97998 160.039001 70601.0 164.983994 17326.199219 177.042007 4065.169922 177.436005 14109.5 178.050003 11947700.0 178.666 15036.599609 179.054001 5059.919922 180.054001 32245.699219 188.126999 4483.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010103301 PEPMASS=227.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Nitro-L-tyrosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103301 SCANS=867 63.8866 72464.101562 65.039101 122678.0 80.049698 110271.0 90.034203 140859.0 92.383904 62749.5 93.033897 323904.0 104.049004 76154.398438 104.297997 68897.398438 105.057999 101211.0 117.044998 1374500.0 118.052002 73673.398438 120.043999 110486.0 121.028999 129131.0 133.052002 113994.0 135.056 447324.0 135.065994 76202.796875 136.039001 985366.0 146.046997 82735.296875 148.039001 754080.0 164.033997 775098.0 168.029007 2721990.0 175.990005 63644.601562 181.059998 33785100.0 191.440994 74165.796875 209.802002 100392.0 210.039001 2513460.0 227.065994 2670640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103302 PEPMASS=285.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103302 SCANS=868 50.572899 2483.159912 60.5634 2976.860107 66.764 2966.629883 83.411201 3282.72998 104.304001 2853.540039 111.902 3381.5 136.242996 2858.050049 154.087006 2762.370117 197.069 6733.720215 243.074997 14794.599609 267.072998 3221.699951 285.084991 286852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103303 PEPMASS=269.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103303 SCANS=869 50.483501 33768.398438 85.850601 33205.398438 92.406097 47189.300781 102.101997 34226.601562 118.693001 46223.300781 144.283997 41420.398438 163.237 36395.101562 181.072998 197323.0 185.455994 42556.300781 204.093994 41088.898438 212.716003 46942.5 227.078003 129828.0 269.088989 9532860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103304 PEPMASS=229.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103304 SCANS=870 50.259701 30754.900391 60.247101 33380.300781 62.319099 31078.099609 66.757896 41009.601562 68.285004 30295.5 87.037498 42706.800781 93.714996 38716.398438 101.917999 42091.5 104.309998 36268.601562 113.375999 33164.101562 130.065002 503048.0 132.080994 421754.0 142.065002 54115.699219 146.059998 149162.0 155.528 32491.0 158.084 32902.5 159.091995 6292680.0 160.074997 231932.0 169.076004 1730270.0 170.059998 2337560.0 172.921997 37044.699219 183.091995 1494680.0 184.076004 243752.0 185.440994 33371.898438 187.067001 84445.296875 187.085999 6965530.0 188.070007 369630.0 201.102005 7187990.0 211.085999 760817.0 229.097 2604280.0 229.123001 66554.203125 END IONS BEGIN IONS TITLE=CCMSLIB00010103305 PEPMASS=247.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103305 SCANS=871 73.416603 221138.0 79.670998 245691.0 82.4189 347841.0 88.040001 525208.0 90.004799 209745.0 91.073303 245189.0 92.400703 265951.0 118.066002 416188.0 130.048996 469587.0 130.065002 10295000.0 132.080994 2224270.0 136.242004 327986.0 142.065002 340541.0 144.080994 1463350.0 146.059998 6035750.0 159.091995 27361500.0 160.076004 1175460.0 169.076996 425857.0 170.059998 3195990.0 174.091995 491545.0 183.091995 539078.0 184.076004 1596190.0 187.085999 5571000.0 188.070007 37009500.0 190.455002 250932.0 201.102005 32229000.0 205.097 11180400.0 211.087006 538204.0 228.302994 253142.0 229.095993 4172820.0 230.080994 1251010.0 247.108002 3004990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103306 PEPMASS=138.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tyramine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103306 SCANS=872 60.655399 76409.0 66.754204 68585.601562 79.072899 83591.101562 85.698502 73135.101562 93.070297 624946.0 103.054001 156297.0 118.759003 75776.898438 121.065002 7166840.0 136.518997 77565.5 137.345001 76090.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103307 PEPMASS=245.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103307 SCANS=873 57.0345 26815.400391 57.070999 11952.599609 73.029404 24214.800781 81.280701 12967.599609 82.396896 15148.5 82.654198 11643.900391 85.029404 26268.0 85.040001 13133.400391 92.377098 13229.799805 97.029404 19253.900391 113.035004 918938.0 115.040001 48361.898438 133.050003 87618.796875 164.102997 10910.599609 170.154999 41736.101562 198.981003 10659.299805 210.462997 12805.200195 210.481003 18789.699219 212.960007 63917.5 221.996002 159557.0 222.016998 11241.900391 245.138 15535.400391 245.184998 124039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103308 PEPMASS=360.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=melibiose CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 INCHIAUX=DLRVVLDZNNYCBX-ABXHMFFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103308 SCANS=874 55.172001 2542.169922 61.028999 14089.599609 67.719597 2067.649902 73.0289 3552.540039 73.970802 3005.98999 82.417801 3081.399902 85.028801 46258.398438 91.039299 33418.0 97.029099 18861.800781 104.311996 3017.530029 127.039001 26782.300781 138.705002 2048.209961 145.048996 53592.601562 163.059998 83454.0 325.109985 10313.099609 342.138 3852.110107 360.14801 21285.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010103309 PEPMASS=325.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Uridine 5'-monophosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DJJCXFVJDGTHFX-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103309 SCANS=875 50.293499 2274.610107 52.383701 1985.550049 55.161598 2598.350098 57.6222 2391.389893 59.421501 1938.869995 63.588501 2342.47998 78.905197 2101.300049 82.400002 2351.649902 92.376999 2481.26001 96.481796 2474.689941 97.0289 345902.0 113.035004 15897.599609 131.964996 2385.469971 161.701004 2207.459961 209.820999 2225.899902 213.014999 9362.639648 227.065994 9114.419922 END IONS BEGIN IONS TITLE=CCMSLIB00010103310 PEPMASS=168.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCN)ccc1O INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103310 SCANS=876 55.778599 161264.0 64.195 196248.0 66.762703 181105.0 66.766502 200170.0 73.139099 190696.0 76.611603 189987.0 82.426903 193543.0 91.054604 5916110.0 92.4095 196371.0 95.049599 2573010.0 96.387604 208338.0 99.174301 169719.0 105.674004 163141.0 119.049004 10080100.0 123.081001 244275.0 136.050995 1016990.0 137.059998 755504.0 151.074997 70147000.0 168.069 318937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103311 PEPMASS=76.0393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glycine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)O INCHI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) INCHIAUX=DHMQDGOQFOQNFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103311 SCANS=877 52.1068 1945.910034 57.449402 1923.26001 58.0658 116570.0 59.0737 80029.601562 62.4823 1895.22998 65.2771 1905.790039 66.512398 1770.430054 70.038399 1977.859985 76.039902 43615.0 76.076401 34094.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010103312 PEPMASS=665.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Nicotinamide hypoxanthine dinucleotide CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 INCHI=InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=DGVSIBCCYUVRNA-NNYOXOHSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103312 SCANS=878 64.191002 3220.879883 69.034203 12560.099609 92.390099 3820.679932 97.028801 691711.0 104.297997 3036.810059 105.734001 3089.080078 123.055 89065.203125 137.046005 200353.0 141.796997 3229.469971 167.371994 3449.620117 193.050003 14929.5 219.076004 4785.109863 233.065994 455704.0 273.015015 4088.449951 321.079987 3174.939941 329.703003 3246.790039 370.992004 22398.300781 389.002991 4625.569824 407.013 3249.639893 415.029999 14906.400391 462.747009 3715.389893 467.109009 3725.449951 511.049988 3835.340088 525.041992 21021.099609 529.059998 48754.199219 543.051025 300897.0 665.098022 121281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103313 PEPMASS=114.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatinine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(O)=NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103313 SCANS=879 51.3241 1235640.0 72.045097 8365530.0 77.990799 1117930.0 86.0662 2134040.0 86.071899 50908500.0 87.177002 1315780.0 92.407303 1101380.0 96.018898 1241570.0 104.082001 4721370.0 114.067001 454388992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103314 PEPMASS=227.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatinine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(O)=NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103314 SCANS=880 54.179699 92001.0 57.093601 92344.5 66.761703 106837.0 81.2071 105658.0 92.406303 81824.796875 95.192902 94066.296875 105.740997 94333.5 114.066002 12670400.0 116.587997 94022.296875 117.306 103542.0 122.453003 107064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103315 PEPMASS=136.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatinine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(O)=NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103315 SCANS=881 64.3386 11747.400391 66.758598 15334.700195 75.070396 13032.299805 91.576599 11916.299805 92.400703 16789.599609 117.406998 13613.5 136.022003 21569.400391 136.048004 414741.0 136.112 18110.699219 136.244995 15734.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010103316 PEPMASS=365.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-Xanthylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103316 SCANS=882 50.179199 2210.409912 58.3358 2192.590088 68.0634 2378.73999 69.034103 3955.949951 92.384201 2723.73999 97.028801 398685.0 97.3172 2437.790039 104.991997 2535.909912 105.649002 2765.199951 118.665001 3385.840088 153.039993 145888.0 213.014999 15742.400391 365.049011 4282.620117 END IONS BEGIN IONS TITLE=CCMSLIB00010103317 PEPMASS=335.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-nicotinamide ribose monophosphate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 INCHI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1 INCHIAUX=DAYLJWODMCOQEW-TURQNECASA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103317 SCANS=883 54.734402 2994.320068 54.852901 2442.459961 69.034203 4138.040039 73.9757 3854.800049 79.554398 3120.090088 80.049896 3642.300049 82.424301 3879.939941 97.028801 202218.0 104.32 3172.590088 122.054001 2987.719971 123.055 1167330.0 174.315994 3145.570068 176.457001 2702.02002 209.561996 2835.889893 335.062988 32068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103318 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=sucrose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103318 SCANS=884 51.6894 2286.959961 62.0368 2576.73999 63.507702 1997.420044 64.533699 2150.080078 71.626801 2253.570068 77.675797 2338.080078 80.7994 2078.330078 141.516998 2397.550049 164.080002 2088.540039 185.042007 47383.101562 203.052002 108501.0 220.705994 2668.439941 310.339996 2532.889893 333.886993 2468.879883 365.105011 558507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103319 PEPMASS=176.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103319 SCANS=885 57.628101 2416.5 62.982498 15461.400391 64.084198 1845.130005 65.011597 3314.649902 66.743202 2182.030029 73.952599 2074.090088 86.9879 3656.25 86.9935 73519.703125 92.379501 2783.600098 109.947998 2441.659912 127.168999 2214.48999 134.018997 342688.0 136.214996 2453.77002 143.007004 3815.820068 158.029999 55606.300781 176.041 124743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103320 PEPMASS=263.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103320 SCANS=886 50.701302 2427.860107 57.031502 2075.409912 60.018799 2410.780029 63.5821 2226.199951 66.6287 2007.869995 67.609299 2053.840088 90.055496 13473.200195 92.376503 2533.929932 110.416 2013.319946 132.076996 132935.0 136.212006 2452.76001 157.970993 2319.919922 177.160004 2069.699951 213.018005 2705.600098 END IONS BEGIN IONS TITLE=CCMSLIB00010103321 PEPMASS=154.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103321 SCANS=887 64.025803 4872.390137 73.954201 6248.02002 82.398003 6086.899902 92.374802 5039.959961 112.037003 9972.44043 118.653 6282.509766 135.817993 5442.209961 136.048004 1481540.0 136.205994 6052.720215 152.149002 5116.339844 153.270004 5325.370117 154.059006 61902.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010103322 PEPMASS=132.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103322 SCANS=888 78.223198 140653.0 86.071999 253776.0 87.055801 1430090.0 90.055397 35233500.0 114.066002 911420.0 115.050003 284153.0 132.076996 18765000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103323 PEPMASS=114.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103323 SCANS=889 56.246101 2232.080078 56.536598 1751.310059 63.219898 2005.430054 66.737503 2420.070068 69.070702 2059.580078 72.044899 8896.650391 72.081596 4846.75 79.054901 2600.199951 81.223999 1860.650024 82.390404 2007.819946 86.071899 32614.300781 92.369904 2449.889893 96.081596 2848.51001 104.082001 7827.22998 109.447998 2388.850098 114.066002 296725.0 114.092003 39742.699219 114.127998 3126.919922 END IONS BEGIN IONS TITLE=CCMSLIB00010103324 PEPMASS=249.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Carnosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103324 SCANS=890 50.2262 3721.530029 57.385502 3524.290039 59.262402 3913.26001 65.981903 3957.669922 73.952698 4126.169922 80.661102 3334.689941 92.380699 3943.159912 104.288002 4804.160156 109.096001 4244.069824 110.070999 17076.099609 112.037003 985601.0 118.654999 4182.990234 132.052994 68118.203125 133.037003 6539.240234 139.199997 3878.01001 160.048004 165653.0 178.059006 212685.0 178.076004 7419.080078 180.149002 4286.97998 187.095001 3789.030029 200.445999 4374.089844 203.089996 23166.900391 204.141998 4228.879883 220.686005 4002.189941 231.085007 9105.360352 232.069 203150.0 249.095993 1911940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103325 PEPMASS=227.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Carnosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103325 SCANS=891 55.018902 19095.199219 57.979198 14788.099609 66.745003 14568.900391 73.955101 19174.199219 79.461098 14016.099609 82.0532 16466.5 83.060997 75724.898438 92.3834 17635.599609 95.060799 304741.0 110.071999 6550940.0 111.056 17568.699219 112.086998 26425.599609 118.658997 16978.900391 122.070999 892242.0 122.082001 28362.800781 136.212997 27959.599609 138.065994 262141.0 146.070999 83242.5 152.082001 505174.0 156.076996 5228600.0 164.082001 1191570.0 166.098007 18211.900391 180.057999 30588.5 180.076996 964107.0 181.108002 1403020.0 182.091003 18932.099609 192.076996 360167.0 198.087006 300421.0 209.102997 383310.0 210.087006 4038510.0 227.113998 2328080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103326 PEPMASS=126.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Methylhistamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1CCN INCHI=InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3 INCHIAUX=CPAGZVLINCPJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103326 SCANS=892 52.435398 241814.0 55.939098 239601.0 66.187798 251961.0 68.050102 1353240.0 73.968803 320062.0 82.138802 259295.0 90.800499 228288.0 95.060898 1372780.0 96.068497 22482900.0 97.076302 13891200.0 109.075996 56569800.0 110.856003 263470.0 126.102997 88456496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103327 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103327 SCANS=893 50.465302 27178.0 61.333 27718.800781 61.8377 29876.300781 75.108002 27107.400391 78.985199 641651.0 80.702003 28331.199219 82.396797 31475.300781 88.112602 117444.0 92.374496 37706.199219 96.995598 3620820.0 103.055 220076.0 104.280998 41102.699219 107.049004 204127.0 110.186996 29536.900391 110.514 25902.0 115.005997 136656.0 120.011002 153765.0 120.081001 10194300.0 121.031998 142992.0 124.042999 68154.398438 131.048996 325556.0 133.371994 31398.300781 139.128998 31466.699219 148.078995 8040250.0 149.059998 132305.0 157.973007 40404.898438 166.089005 15896900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103328 PEPMASS=228.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103328 SCANS=894 76.382301 35580.5 82.411797 53788.199219 92.395103 47529.398438 95.024399 52423.0 99.044098 73080.601562 100.588997 31184.900391 103.384003 41766.699219 112.051003 16210300.0 117.055 365372.0 118.675003 49871.398438 150.699997 37817.5 211.604004 39896.699219 225.740005 35488.601562 228.231995 85489.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010103329 PEPMASS=455.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103329 SCANS=895 52.7967 373714.0 55.167301 394118.0 60.930801 388580.0 68.805496 399350.0 95.024498 577525.0 100.788002 486972.0 112.051003 248656000.0 117.055 1578550.0 118.672997 468711.0 151.209 384323.0 157.179001 475620.0 157.996994 431200.0 173.378998 405979.0 228.098007 67268704.0 339.140015 673897.0 344.14801 569892.0 455.187988 19022100.0 455.259003 768198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103330 PEPMASS=266.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103330 SCANS=896 55.181702 1958.01001 60.1856 2014.880005 65.109398 2281.280029 82.415298 2333.570068 84.392601 2133.040039 86.062698 2293.219971 115.183998 2072.01001 136.235001 2602.51001 145.585007 2100.47998 150.005997 76379.398438 173.246994 2241.340088 175.503998 2170.610107 205.173004 2225.090088 223.977005 4503.359863 224.994003 13169.099609 241.987 14730.099609 242.992004 17155.699219 256.003998 2330.5 257.003998 3468.830078 266.006989 21316.0 266.053986 171066.0 266.259003 2714.209961 END IONS BEGIN IONS TITLE=CCMSLIB00010103331 PEPMASS=250.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103331 SCANS=897 54.458302 11622.0 56.614101 11766.5 66.756699 16730.5 72.232201 10866.700195 82.4161 15638.799805 95.806999 11886.099609 104.308998 15728.200195 134.033005 8096920.0 139.035995 63484.898438 152.042999 13033.700195 183.979996 20454.300781 208.975998 29286.099609 211.093994 14821.200195 226.985992 19274.199219 250.080002 2196390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103332 PEPMASS=116.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1783-96-6 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103332 SCANS=898 66.646103 2180.97998 70.065598 8989.25 74.0243 284883.0 75.739304 1960.449951 88.039803 3317.97998 90.210701 1871.900024 101.815002 1928.300049 104.303001 2429.179932 116.107002 2465.419922 END IONS BEGIN IONS TITLE=CCMSLIB00010103333 PEPMASS=178.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1783-96-6 CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103333 SCANS=899 53.2621 1914.349976 62.982399 126047.0 73.964699 2298.379883 76.643402 2083.5 88.021896 22586.0 88.997704 3204.530029 92.3936 3109.159912 98.984398 4088.590088 104.305 2129.679932 116.991997 4965.310059 117.987 12802.200195 118.669998 2054.290039 122.964996 2107.959961 132.987 9043.879883 159.964005 16524.900391 160.981995 79517.703125 177.975006 17632.400391 178.007996 121684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103334 PEPMASS=178.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=56-84-8 CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103334 SCANS=900 53.277 2102.810059 55.374401 1986.209961 57.537899 1882.030029 62.982399 103907.0 73.953201 2366.560059 82.398598 3995.179932 88.022003 20572.5 92.377403 2263.399902 98.984596 9968.910156 100.105003 1923.689941 100.931999 2270.679932 116.991997 8141.959961 117.987 10773.099609 118.967003 2379.939941 132.987 2656.209961 159.964996 19429.0 159.977005 1970.680054 160.981995 61155.5 177.973999 20984.699219 178.009003 94736.296875 178.033997 2939.909912 END IONS BEGIN IONS TITLE=CCMSLIB00010103335 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1783-96-6 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103335 SCANS=901 50.043201 9921.94043 66.7798 9570.790039 70.029297 21100.199219 74.0243 1389090.0 79.896202 10352.099609 82.364601 8847.330078 82.410301 12706.5 88.039803 860461.0 92.388298 9850.099609 104.294998 13423.799805 116.033997 86333.203125 133.574997 13308.799805 134.044998 61003.0 134.063004 53416.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010103336 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=56-84-8 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103336 SCANS=902 50.806 5489.430176 54.857498 7135.580078 57.018902 6085.569824 58.637798 6819.450195 69.5951 5841.120117 70.029297 16213.099609 71.506699 6452.339844 72.0812 12954.0 74.0243 951904.0 74.812798 7509.410156 75.860802 6187.359863 88.039803 585040.0 97.0821 6702.240234 116.035004 56969.0 134.044998 44203.398438 134.063995 35318.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103337 PEPMASS=116.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=56-84-8 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103337 SCANS=903 52.674702 1721.780029 66.740196 2674.070068 69.2061 2079.600098 70.065804 4671.450195 72.081398 8018.819824 74.0243 231226.0 74.494499 2038.630005 83.938904 2349.959961 85.789299 1876.410034 87.102997 1902.109985 88.076202 2035.890015 92.088799 2027.089966 104.279999 2722.590088 106.958 2312.699951 116.107002 2905.159912 END IONS BEGIN IONS TITLE=CCMSLIB00010103338 PEPMASS=190.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103338 SCANS=904 55.935001 88584.601562 70.958397 11471.0 71.929802 35627.699219 72.937599 32160.900391 80.049599 9629.110352 90.948402 12131.799805 91.054802 7439.459961 99.948402 7803.009766 103.054001 51848.601562 107.049004 16597.900391 117.809998 5985.140137 120.081001 5445280.0 128.266006 6906.75 130.065002 38460.0 131.048996 69060.5 136.248993 7440.439941 144.080002 27080.800781 144.992996 8598.19043 148.074997 123175.0 155.987 11565.200195 161.078995 8407.200195 162.091003 341943.0 165.970993 53528.800781 166.983002 9196.740234 172.076004 11032.5 181.990005 7861.600098 183.981995 42892.300781 190.031006 86610.898438 190.050995 80091.296875 190.085999 24470.599609 190.104996 9593.990234 END IONS BEGIN IONS TITLE=CCMSLIB00010103339 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103339 SCANS=905 55.070202 60805.398438 75.343597 57891.699219 82.424698 68237.796875 84.899101 65623.101562 92.407898 87916.5 103.054001 101150.0 120.081001 17104800.0 131.048996 124010.0 149.059998 228968.0 162.091003 2644620.0 166.085999 5620060.0 190.087006 94762.703125 208.097 84357.296875 209.548996 72381.703125 209.567001 122461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103340 PEPMASS=186.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dl-O-Phosphoserine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103340 SCANS=906 57.853401 3194.830078 70.029404 60960.398438 79.8498 3345.449951 88.039803 1800840.0 92.394096 3156.060059 136.233994 3204.659912 162.845993 3012.699951 186.016006 32813.199219 186.184998 3665.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010103341 PEPMASS=207.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dl-O-Phosphoserine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103341 SCANS=907 82.0271 3122.5 89.004402 2457.360107 94.159302 2212.209961 104.307999 2728.23999 110.022003 67314.601562 120.966003 235190.0 128.031998 3225.469971 161.992004 2956.139893 165.138 3187.76001 199.806 2055.72998 200.020996 2069.030029 207.998001 100655.0 208.136002 3064.570068 208.181 2872.389893 209.791 2084.080078 END IONS BEGIN IONS TITLE=CCMSLIB00010103342 PEPMASS=207.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-phospho-L-serine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 INCHIAUX=BZQFBWGGLXLEPQ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103342 SCANS=908 51.368801 2166.110107 52.1647 2127.040039 69.494003 2100.459961 70.988098 2199.959961 73.974098 2519.23999 82.026802 8452.230469 85.686798 1938.459961 87.196098 2095.449951 93.445602 2183.280029 104.313004 3883.050049 110.013 3061.530029 110.022003 84127.398438 112.389999 2120.639893 120.966003 347786.0 127.511002 1855.599976 128.031998 10155.700195 129.936996 2107.159912 161.990997 3679.340088 165.138 8982.179688 207.998001 136679.0 208.182007 7794.790039 END IONS BEGIN IONS TITLE=CCMSLIB00010103343 PEPMASS=186.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-phospho-L-serine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 INCHIAUX=BZQFBWGGLXLEPQ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103343 SCANS=909 53.709702 3623.969971 60.548599 3450.780029 69.445999 3850.51001 69.764 3547.409912 70.029297 77020.203125 83.978104 4029.110107 88.039803 2438410.0 94.625099 3781.459961 104.305 3382.719971 114.112999 3475.179932 140.011002 7108.120117 158.001007 4375.75 166.703003 3314.219971 185.434998 5683.569824 186.016006 49275.0 186.184998 4121.709961 END IONS BEGIN IONS TITLE=CCMSLIB00010103344 PEPMASS=148.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-aminobutyric acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(=O)O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103344 SCANS=910 56.190201 1967.540039 57.855099 2324.719971 78.222298 2281.350098 82.412804 2322.590088 86.097 2137.22998 102.286003 2207.47998 116.219002 1968.890015 124.042999 60281.5 138.134003 2709.97998 148.033997 37054.699219 148.078995 594616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103345 PEPMASS=86.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-aminobutyric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(=O)O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103345 SCANS=911 51.737801 6900.200195 53.002899 46245.699219 58.0658 33577.699219 68.050201 185171.0 69.034203 3018560.0 73.875397 7037.140137 86.0606 1245260.0 86.096802 11219.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010103346 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-aminobutyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(=O)O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103346 SCANS=912 53.664501 18568.699219 56.743401 20919.300781 68.049896 107320.0 69.034103 1330650.0 73.958702 19331.099609 76.436401 22187.099609 86.0606 972907.0 87.044601 3884740.0 92.386398 37956.101562 104.070999 146653.0 104.292999 29505.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010103347 PEPMASS=118.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glycocyamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCC(=O)O INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103347 SCANS=913 55.0299 45901.199219 58.065899 129716.0 58.687801 3500.879883 59.0737 119299.0 67.778198 4136.290039 72.056297 539010.0 73.040398 217909.0 76.040001 544911.0 78.013901 3948.159912 89.409897 3860.629883 100.052002 7174.310059 101.035004 349117.0 104.303001 5543.359863 104.976997 3944.199951 112.591003 3695.840088 118.060997 404210.0 118.086998 767346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103348 PEPMASS=140.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103348 SCANS=914 57.444599 2452.399902 60.5592 2608.649902 70.065804 4723.640137 70.233101 2587.469971 74.097 16290.099609 78.034401 5961.129883 96.044502 6291.290039 98.096497 4394.700195 98.975601 30221.800781 99.099899 14189.200195 111.092003 3334.379883 112.039001 20299.599609 112.095001 5794.279785 116.972 14220.700195 116.986 31980.400391 134.996994 16872.599609 140.033997 1920580.0 140.126007 251206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103349 PEPMASS=259.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-phosphogluconic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 INCHIAUX=BIRSGZKFKXLSJQ-SQOUGZDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103349 SCANS=915 52.341999 2036.47998 57.332199 1865.319946 66.125504 2169.820068 69.033897 3182.070068 73.029198 7895.089844 85.028702 12990.5 87.044296 3270.129883 97.028702 53265.199219 97.392097 2494.790039 97.902298 2317.879883 98.984497 246913.0 115.039001 31462.699219 116.995003 3312.110107 124.986 2288.030029 125.023003 8298.30957 141.479004 2127.399902 143.735992 2475.560059 161.044998 7770.399902 195.005005 8971.780273 211.636993 2035.290039 213.014999 15125.799805 258.888 2562.22998 258.917999 3061.909912 259.019989 4172.660156 END IONS BEGIN IONS TITLE=CCMSLIB00010103350 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103350 SCANS=916 54.391102 6211.009766 67.054802 13347.099609 72.4123 7129.22998 79.054901 8055.75 81.070503 43036.601562 83.086304 9068.709961 93.070297 14584.5 95.085999 39322.300781 105.07 27514.599609 107.085999 44081.0 109.101997 25734.900391 112.403 5747.060059 116.535004 7027.140137 119.085999 37539.199219 121.100998 27196.900391 123.115997 7056.700195 131.085007 10395.400391 133.100998 34801.0 135.117004 44446.898438 138.085007 8242.519531 145.100998 45045.601562 147.117004 42532.5 149.024002 13874.0 149.132004 26380.800781 157.102005 12277.400391 158.039001 6829.290039 159.117004 57081.699219 161.132004 34508.101562 163.147995 14916.099609 171.115997 15683.5 173.132996 10236.799805 183.115997 7370.439941 185.132996 13521.700195 187.149002 8639.280273 191.106995 10548.599609 193.123001 36257.699219 193.542007 7099.060059 199.147995 32992.699219 201.162994 26350.300781 205.121994 10120.099609 207.139008 10327.900391 209.132996 10240.0 211.147003 8264.629883 213.164001 71455.296875 215.179001 13124.900391 227.143005 14446.099609 227.179001 15016.900391 231.171997 7216.060059 241.195007 12869.400391 245.153 46087.601562 247.169998 23896.099609 254.201996 9137.139648 259.169006 28234.699219 261.186005 12244.099609 299.199005 10168.599609 309.257996 77157.703125 313.213989 9047.759766 319.242004 46998.300781 327.269012 13786.700195 337.252014 142557.0 347.002014 7343.620117 355.263 1416830.0 373.27301 255627.0 391.285004 191782.0 391.339996 41522.101562 END IONS BEGIN IONS TITLE=CCMSLIB00010103351 PEPMASS=426.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103351 SCANS=917 55.761299 54993.601562 64.062897 54950.601562 66.767799 76628.601562 78.9328 55169.699219 81.070503 85665.898438 84.7901 55070.398438 93.070099 88998.898438 95.085899 102031.0 96.520302 55807.300781 105.07 74492.0 107.085999 121667.0 111.027 50753.699219 125.624001 58539.699219 135.117004 66072.703125 145.100998 69714.5 145.248001 53227.601562 147.117004 107818.0 159.117004 243064.0 161.132996 104814.0 173.132004 56399.101562 199.147003 133402.0 209.132004 94116.601562 209.776001 58981.300781 211.149002 63553.199219 213.162994 320448.0 227.143005 78151.5 227.179001 204088.0 241.195999 93349.398438 245.154007 314848.0 247.169006 84200.601562 254.201996 104542.0 255.210999 59330.800781 261.184998 87750.101562 273.18399 69173.5 319.240997 280448.0 337.252014 512694.0 355.263 7841830.0 373.27301 5653300.0 391.28299 370910.0 426.321014 1164580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103352 PEPMASS=431.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103352 SCANS=918 61.6633 3371.320068 92.418701 3614.419922 118.704002 4195.149902 211.431 4561.120117 225.031998 3398.26001 313.125 3920.620117 431.276001 3103160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103353 PEPMASS=817.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103353 SCANS=919 59.436001 116708.0 67.054901 229819.0 69.070503 197866.0 74.069199 129248.0 79.054703 176053.0 80.048798 150272.0 81.070396 861395.0 82.432198 123604.0 83.086098 222940.0 85.0653 163983.0 89.199699 113594.0 90.225601 130970.0 93.070198 556542.0 95.086098 916524.0 99.044502 173365.0 101.059998 513651.0 105.07 1055780.0 107.085999 1362470.0 109.100998 487618.0 119.085999 896678.0 121.100998 724820.0 123.116997 138138.0 127.074997 161274.0 130.231995 132908.0 131.085007 536704.0 133.102005 975693.0 135.080002 142238.0 135.117004 713462.0 145.100998 1735360.0 147.117004 1195010.0 149.095993 161405.0 149.132004 171147.0 153.091995 179526.0 157.100998 744027.0 159.115997 1513600.0 161.132004 806555.0 167.106995 179518.0 171.115997 541092.0 173.132004 780138.0 175.110992 193790.0 175.147003 269814.0 181.121994 191492.0 182.145004 138751.0 183.115997 517772.0 185.132004 855712.0 187.147995 534362.0 193.121994 534068.0 197.130005 178926.0 199.147995 1576840.0 201.164001 644351.0 207.138 277046.0 209.132004 1093070.0 211.147995 775314.0 213.164001 2843900.0 215.179993 972982.0 221.154007 187990.0 223.149002 201276.0 225.164001 485838.0 227.143005 1402120.0 227.179001 1733790.0 229.158997 127112.0 235.169998 144576.0 237.162994 201513.0 239.177994 174216.0 241.194 1238220.0 245.154007 1994520.0 247.169998 873368.0 254.201996 635851.0 255.209 530382.0 259.167999 782168.0 261.18399 1060340.0 273.18399 723960.0 287.199005 246877.0 295.240997 242739.0 299.200989 175819.0 301.214996 168729.0 313.213989 251592.0 319.240997 1491100.0 337.252014 3018220.0 355.263 55127500.0 373.27301 52125000.0 373.384003 168053.0 391.283997 3136280.0 781.557983 1338010.0 799.570007 3471450.0 817.58197 8044000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103354 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phenethylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccccc1 INCHI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 INCHIAUX=BHHGXPLMPWCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103354 SCANS=920 60.553501 49137.601562 61.838699 47513.199219 66.698502 48818.5 66.761803 50905.199219 68.3386 45478.300781 79.054703 280333.0 82.420303 53570.398438 92.403 52192.800781 101.021004 45078.300781 103.055 216182.0 105.07 14293100.0 118.683998 58164.300781 120.834999 49308.101562 122.096001 217490.0 122.273003 48483.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010103355 PEPMASS=283.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Neuberg ester CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1 INCHIAUX=BGWGXPAPYGQALX-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103355 SCANS=921 60.5499 2583.280029 80.4515 2021.790039 83.061096 2211.149902 89.060204 3038.580078 92.393799 2710.909912 104.992996 20321.099609 118.678001 2187.379883 120.966003 25662.800781 149.020996 4409.77002 158.007996 2385.129883 174.977997 2564.129883 185.042007 5213.990234 188.686005 2568.840088 192.987 10472.299805 203.052002 5307.629883 228.987 14456.400391 246.996994 41332.699219 265.007996 170260.0 283.018005 355546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103356 PEPMASS=664.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NAD+ CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 INCHI=InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=BAWFJGJZGIEFAR-NNYOXOHSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103356 SCANS=922 53.184399 3200.530029 57.187401 3023.100098 70.753197 3151.919922 73.966499 4195.450195 88.875198 3309.669922 97.028801 136025.0 107.825996 4040.939941 123.055 14161.099609 123.080002 3450.530029 134.451004 3473.330078 136.061996 1519950.0 178.072006 4666.890137 208.453995 3493.949951 218.156998 3623.340088 232.082993 245554.0 250.093002 21384.099609 309.348999 4451.390137 330.057007 5981.439941 348.070007 129605.0 348.11499 6311.060059 410.026001 5867.47998 428.036011 668684.0 444.091003 39179.601562 524.057007 482116.0 542.067993 472749.0 551.304993 4085.459961 664.116028 526020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103357 PEPMASS=102.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Allothreonine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103357 SCANS=923 56.050098 1436670.0 57.0341 53924.699219 58.065899 9258.269531 60.259701 5173.310059 71.431 4932.859863 74.024101 88384.898438 74.060501 36168.699219 82.408997 5629.910156 84.0448 210341.0 92.4674 5399.450195 102.055 196833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103358 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Allothreonine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103358 SCANS=924 51.587898 10790.5 52.514099 10591.5 54.337601 12306.0 56.050098 952248.0 57.034302 66004.601562 57.6161 11006.799805 58.066002 13262.400391 74.0243 50538.199219 74.0606 888108.0 84.0448 249260.0 96.995697 89291.203125 102.055 742574.0 102.063004 18368.400391 114.483002 12411.900391 120.065002 61914.398438 120.940002 11359.299805 END IONS BEGIN IONS TITLE=CCMSLIB00010103359 PEPMASS=164.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Allothreonine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103359 SCANS=925 53.221901 1940.189941 58.0658 2262.75 58.721699 2222.97998 62.9823 299207.0 84.270599 2095.699951 92.398201 2984.820068 100.977997 2118.790039 102.819 2613.899902 120.002998 475350.0 120.101997 3691.110107 136.244003 2339.280029 162.483002 2038.630005 164.029007 219030.0 164.072998 51246.300781 164.106003 3105.149902 164.110992 2762.100098 164.128006 45393.898438 165.917007 1965.579956 END IONS BEGIN IONS TITLE=CCMSLIB00010103360 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-threonine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103360 SCANS=926 56.050098 737056.0 56.294399 9579.599609 57.0341 24146.5 58.066002 16153.799805 74.060699 1490300.0 82.411201 12542.900391 84.044998 65543.101562 96.995499 179991.0 102.055 303119.0 104.301003 12442.700195 120.012001 12423.700195 120.066002 85013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103361 PEPMASS=164.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-threonine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103361 SCANS=927 52.722198 1827.150024 58.066002 2350.149902 62.982399 142792.0 64.476196 2129.939941 66.752296 2146.860107 73.9645 2919.129883 82.4114 2333.98999 120.002998 220131.0 164.029007 130397.0 164.072998 53863.199219 164.128006 25673.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010103362 PEPMASS=102.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-threonine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103362 SCANS=928 53.1269 1919.819946 56.050201 669547.0 57.034302 15078.099609 58.065701 3831.840088 74.0243 4530.370117 74.060799 4913.700195 76.953499 2189.820068 84.044998 39446.101562 84.0811 2312.070068 92.393898 2917.290039 102.055 60536.300781 102.091003 10281.0 102.127998 2734.310059 END IONS BEGIN IONS TITLE=CCMSLIB00010103363 PEPMASS=425.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thiamine diphosphate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 INCHI=InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 INCHIAUX=AYEKOFBPNLCAJY-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103363 SCANS=929 74.804703 2305.830078 81.045303 24581.5 82.422699 3224.419922 122.070999 578363.0 126.037003 59154.300781 202.037003 5426.660156 220.048004 10738.5 223.925003 2687.560059 224.014008 35899.5 233.143005 2417.47998 252.496994 2560.129883 267.06601 2756.100098 303.940002 4285.850098 303.979004 138761.0 345.076996 13589.599609 425.042999 231347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103364 PEPMASS=173.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Glycerol 1-phosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H](O)CO INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103364 SCANS=930 57.0341 2571.290039 61.3354 2013.449951 65.843498 1836.47998 75.044502 9666.339844 82.4048 1906.119995 86.033699 2145.72998 98.224701 2007.540039 98.984497 356945.0 104.292999 3386.98999 116.994003 9302.150391 136.218994 3289.52002 173.078995 14954.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010103365 PEPMASS=253.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103365 SCANS=931 66.748497 2688.310059 73.961502 1977.0 82.405701 2362.47998 83.486099 2366.22998 92.388397 2523.330078 98.984497 22478.800781 99.395599 1719.51001 99.595398 2453.590088 103.079002 2058.73999 130.026001 2470.169922 132.391998 2300.199951 164.977997 2414.129883 185.417007 2518.77002 188.977997 4537.330078 205.988007 10776.299805 206.988007 36146.5 221.110992 2250.399902 229.003998 3359.800049 230.003998 22609.800781 253.020996 2470.389893 253.093994 68200.296875 253.154007 9393.870117 253.190994 10015.799805 END IONS BEGIN IONS TITLE=CCMSLIB00010103366 PEPMASS=197.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103366 SCANS=932 52.269402 495537.0 55.018501 575691.0 55.054901 879222.0 60.536701 502264.0 62.431499 469663.0 67.054802 5878720.0 69.034103 640668.0 69.070396 9645650.0 70.065598 2403230.0 79.054604 1208570.0 81.070297 3445800.0 84.081299 761331.0 91.054802 935758.0 93.070198 3421140.0 94.065804 615445.0 95.0495 652572.0 95.085999 9131120.0 95.573097 543944.0 96.044701 2762660.0 99.055603 9562150.0 100.075996 488473.0 104.285004 646586.0 108.081001 737336.0 109.100998 13011200.0 110.096001 2365970.0 111.055 6149680.0 111.116997 782580.0 113.07 570716.0 118.650002 521728.0 119.085999 2966370.0 124.112 628776.0 125.070999 913316.0 126.126999 2525530.0 134.095993 726753.0 136.112 14146000.0 136.212006 580832.0 137.070007 2339010.0 137.095993 5194720.0 151.085999 755844.0 151.123001 2320420.0 152.106995 720402.0 153.102005 1217660.0 154.121994 10366800.0 169.134003 2856030.0 179.117996 84217600.0 197.128006 344755008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103367 PEPMASS=429.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103367 SCANS=933 51.4566 76866.796875 58.351601 74482.703125 68.874496 73866.296875 75.7519 84365.101562 104.291 127154.0 179.117996 180834.0 197.128006 2125000.0 211.233994 113686.0 215.139008 4629030.0 286.934998 82511.703125 409.467987 87390.296875 END IONS BEGIN IONS TITLE=CCMSLIB00010103368 PEPMASS=237.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103368 SCANS=934 65.013901 36427.101562 76.609497 40886.800781 82.400497 45316.898438 104.285004 76370.0 229.925003 38021.300781 237.119995 15745700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103369 PEPMASS=215.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103369 SCANS=935 67.054901 2860790.0 69.070297 7938330.0 81.069901 1281570.0 82.764999 1007490.0 87.178596 1154110.0 92.382599 1618140.0 93.070297 2123310.0 94.7201 1103570.0 95.085999 6320460.0 99.055702 5169650.0 100.403 1037930.0 109.100998 11347000.0 111.056 4316550.0 126.126999 1525550.0 136.112 8932380.0 137.095993 4716120.0 153.102997 1328030.0 154.121994 12939900.0 157.977997 1188790.0 178.901001 1341250.0 179.117996 70932600.0 197.128006 604598016.0 204.710999 1225090.0 210.578003 1989700.0 215.139008 75520000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103370 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103370 SCANS=936 53.039101 1120210.0 57.0341 6109040.0 61.028999 3064790.0 69.033997 14310100.0 71.013199 2847140.0 71.0495 4312480.0 73.028999 1293220.0 75.044403 3259390.0 76.001999 737842.0 81.033897 4120670.0 82.4216 914105.0 84.419098 799334.0 94.509804 739293.0 95.726997 738551.0 99.044403 7510420.0 113.212997 702375.0 117.055 1392900.0 136.248993 952613.0 140.845001 721616.0 165.319 696115.0 172.087006 11332600.0 200.080994 7154020.0 211.395996 1234450.0 216.076004 7331640.0 243.087006 124559000.0 244.070999 975223.0 272.102997 788363.0 359.132996 7611330.0 377.144989 460028992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103371 PEPMASS=376.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103371 SCANS=937 69.033897 2929.48999 73.028801 4742.790039 85.028999 2314.25 97.028702 11078.400391 112.505997 2706.02002 146.755997 2695.530029 158.011002 3124.409912 190.074005 9107.080078 201.089005 44309.300781 213.087997 4207.600098 228.100998 3706.77002 242.078995 42604.601562 243.087006 117698.0 244.091995 62542.199219 253.962997 2818.02002 256.095001 291731.0 257.102997 52442.300781 259.106995 3082.850098 269.104004 3444.860107 285.097992 14861.0 286.101013 5232.930176 287.855988 2726.919922 288.084015 77853.203125 323.114014 4146.040039 327.109985 3039.199951 340.11499 5094.799805 341.125 11581.299805 343.104004 4935.609863 348.143005 11063.200195 358.122986 53533.101562 376.135986 1290270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103372 PEPMASS=399.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103372 SCANS=938 52.458199 15978.5 68.8144 19266.900391 69.026703 17771.0 82.417397 20803.099609 104.310997 19417.599609 143.031006 28852.300781 144.033005 17442.300781 167.005997 18940.800781 199.072998 19785.300781 265.066986 23752.300781 279.084015 258136.0 287.893005 32656.300781 299.162994 21687.800781 356.121002 137936.0 375.949005 19803.5 382.098999 38074.5 393.955994 94427.796875 399.127014 14390200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103373 PEPMASS=415.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103373 SCANS=939 67.344299 2233.850098 75.547897 2328.189941 78.304001 2773.790039 82.425003 2985.26001 104.318001 2739.429932 104.502998 2941.939941 118.694 2757.570068 119.085999 26528.699219 119.154999 2510.76001 124.332001 2483.959961 194.703995 2424.580078 220.707001 2697.090088 286.894012 19362.800781 297.278992 2727.780029 374.946014 12483.299805 387.826996 2644.209961 391.968994 9421.5 392.958008 29471.800781 415.100006 678685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103374 PEPMASS=191.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-METHYLGLUTARIC ACID CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=AQYCMVICBNBXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103374 SCANS=940 58.8909 2135.530029 62.9823 159374.0 75.628403 1979.849976 120.510002 2060.090088 142.906998 2113.429932 158.013 2226.350098 173.018005 9908.549805 191.029007 148627.0 191.154007 13193.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010103375 PEPMASS=161.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tryptamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103375 SCANS=941 54.043598 69968.296875 55.589699 64204.800781 60.3186 54786.300781 62.380001 59222.898438 66.760399 66861.0 73.972 66670.203125 80.709801 61635.601562 104.317001 79706.203125 117.07 94556.898438 127.399002 68858.101562 144.080994 14015300.0 149.054001 56607.800781 161.078995 102517.0 161.108002 96350.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010103376 PEPMASS=133.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-ornithine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103376 SCANS=942 59.0882 6776.330078 59.725498 6356.77002 63.178101 6321.859863 70.065804 1111980.0 71.412697 8077.660156 78.061302 6491.279785 82.261803 6643.160156 115.086998 35328.699219 116.070999 338416.0 133.097 8931.820312 END IONS BEGIN IONS TITLE=CCMSLIB00010103377 PEPMASS=115.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-ornithine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103377 SCANS=943 68.050201 5331.720215 70.065804 3595650.0 72.0811 3610.840088 81.352203 2796.550049 82.939796 2707.439941 87.092102 31893.599609 92.399002 4695.439941 96.835297 2899.0 97.076401 206847.0 98.060303 22189.699219 102.655998 3364.76001 115.086998 484256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103378 PEPMASS=115.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-ornithine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 INCHIAUX=AHLPHDHHMVZTML-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103378 SCANS=944 50.4762 5333.689941 51.447701 4794.430176 68.050003 10384.299805 70.065804 5804760.0 70.999496 5803.97998 74.9739 4749.569824 87.0924 50138.0 92.396698 6774.450195 97.076401 338460.0 98.0606 27021.099609 115.086998 826041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103379 PEPMASS=133.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-ornithine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 INCHIAUX=AHLPHDHHMVZTML-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103379 SCANS=945 65.830902 10959.599609 67.904503 8497.570312 70.065804 2864220.0 73.920303 9950.030273 73.971603 9810.599609 83.560501 9419.080078 104.817001 10105.700195 108.694 9360.05957 115.086998 113044.0 115.096001 13873.900391 116.070999 894599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103380 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103380 SCANS=946 66.163696 52997.199219 66.703499 56375.101562 69.066597 59366.699219 69.070503 1548240.0 69.103699 54088.0 86.097 12820900.0 92.266502 53819.199219 92.387199 76253.398438 104.300003 62657.5 128.835999 58356.5 END IONS BEGIN IONS TITLE=CCMSLIB00010103381 PEPMASS=154.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Cysteinesulfinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CS(=O)O)C(=O)O INCHI=InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 INCHIAUX=ADVPTQAUNPRNPO-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103381 SCANS=947 66.409798 3815.030029 70.029503 4564.47998 71.037498 4320.310059 73.029099 5741.52002 73.965698 4531.939941 74.0243 664233.0 74.848999 3914.75 76.423698 4729.359863 78.820099 4087.600098 88.039803 106472.0 89.0476 79348.203125 92.397102 4269.350098 98.079697 4069.629883 108.012001 62046.199219 118.674004 5690.870117 121.037003 5265.870117 136.005997 91684.398438 136.016998 6993.77002 136.238007 4439.72998 154.016998 61682.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010103382 PEPMASS=136.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Cysteinesulfinic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CS(=O)O)C(=O)O INCHI=InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 INCHIAUX=ADVPTQAUNPRNPO-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103382 SCANS=948 56.408901 1926.98999 69.444099 1848.800049 74.0242 140395.0 104.311996 2228.919922 135.798996 2412.899902 136.020996 79856.796875 136.061005 3849.679932 END IONS BEGIN IONS TITLE=CCMSLIB00010103383 PEPMASS=237.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quinic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103383 SCANS=949 53.726398 2102.26001 60.5382 1911.359985 62.982399 4956.850098 66.744102 2127.419922 73.955704 2924.179932 90.131599 1997.869995 104.992996 34863.398438 118.655998 2395.47998 131.007996 19482.699219 157.977997 2215.429932 173.018997 4357.669922 187.501007 2278.419922 219.022995 5205.72998 237.033997 435737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103384 PEPMASS=330.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,1R,5R)-5-methyl-2-(methylethyl)cyclohexyl 1-((1R)-1-phenylethyl)(2S)azirid ine-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC(C(C)C)C(OC(=O)C2CN2C(C)c2ccccc2)C1 INCHI=InChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19+,20-,22?/m1/s1 INCHIAUX=BLLGOPLLCDRJQD-OOYAWMOSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103384 SCANS=950 54.230381 2810.0 55.054749 20000.0 57.070339 61108.0 62.231758 3066.0 69.070236 38708.0 70.029091 27106.0 71.086029 3272.0 77.038727 5052.0 79.054497 18028.0 81.069901 32248.0 82.394501 3658.0 83.080032 6868.0 83.085747 389335.0 88.039467 2252372.0 97.101173 44526.0 101.82637 3207.0 103.054169 21838.0 105.069847 4185371.0 136.214874 3596.0 139.147675 27365.0 154.9422 3322.0 156.066772 3047.0 192.101639 2216691.0 217.151016 3239.0 220.934433 3985.0 226.179718 36396.0 298.065521 4392.0 300.568207 5145.0 323.468689 3789.0 329.412262 3422.0 330.242096 689530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103385 PEPMASS=352.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,1R,5R)-5-methyl-2-(methylethyl)cyclohexyl 1-((1R)-1-phenylethyl)(2S)azirid ine-2-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC(C(C)C)C(OC(=O)C2CN2C(C)c2ccccc2)C1 INCHI=InChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19+,20-,22?/m1/s1 INCHIAUX=BLLGOPLLCDRJQD-OOYAWMOSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103385 SCANS=951 50.297619 2672.0 66.925743 2754.0 71.992577 2485.0 75.026367 5233.0 77.042061 3032.0 77.907227 3070.0 83.085747 3660.0 93.036789 6745.0 105.069847 12780.0 110.021156 196015.0 116.220703 2959.0 158.093552 26586.0 170.093689 20692.0 185.393845 3455.0 186.088501 28340.0 188.104263 102926.0 214.083588 1684331.0 255.109085 6012.0 288.081787 5683.0 329.321991 23716.0 335.296326 3739.0 352.224121 2354637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103386 PEPMASS=350.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-butylphenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C22H23NO3/c1-2-3-6-16-9-11-18(12-10-16)23-14-13-20(24)19-15-17-7-4-5-8-21(17)26-22(19)25/h4-5,7-12,15,23H,2-3,6,13-14H2,1H3 INCHIAUX=FYZXDJBVKBXHDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103386 SCANS=952 50.691422 8437.0 66.898323 9019.0 77.0392 6930.0 89.038986 9704.0 90.046921 19873.0 91.054832 41331.0 103.054039 19306.0 104.286827 11385.0 106.06543 80633.0 107.048973 16292.0 110.344208 10434.0 118.064583 16063.0 119.072701 333521.0 130.065887 12661.0 136.216507 12577.0 144.081024 61279.0 147.044113 131754.0 150.128174 31940.0 157.064606 10893.0 159.04306 14946.0 161.59668 13229.0 162.12764 56734780.0 162.660599 14583.0 163.131195 56251.0 171.044693 121119.0 173.023712 15808.0 173.060318 21538.0 186.127838 104902.0 189.054489 1974996.0 191.033813 152664.0 196.073547 12200.0 201.054565 1039832.0 203.155396 15065.0 226.123291 31774.0 276.101379 17883.0 304.171204 16239.0 307.115784 12187.0 332.164001 2540109.0 350.173798 1045323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103387 PEPMASS=372.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-butylphenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C22H23NO3/c1-2-3-6-16-9-11-18(12-10-16)23-14-13-20(24)19-15-17-7-4-5-8-21(17)26-22(19)25/h4-5,7-12,15,23H,2-3,6,13-14H2,1H3 INCHIAUX=FYZXDJBVKBXHDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103387 SCANS=953 57.39933 6544.0 58.97065 6089.0 66.744919 5952.0 67.08548 4868.0 68.66922 5664.0 68.673126 6830.0 76.36998 5183.0 81.310364 6477.0 82.403313 8173.0 92.688339 5871.0 104.286987 5415.0 105.573357 5258.0 151.074661 10028.0 162.128098 13832.0 184.10965 22090.0 197.020859 676459.0 210.028168 13640.0 211.036346 11721487.0 215.031128 14041.0 223.036484 200296.0 229.047485 48002.0 238.047577 28703.0 252.06282 171566.0 253.067886 8073.0 266.114166 82605.0 266.973816 8038.0 354.14566 32834.0 372.156494 18584972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103388 PEPMASS=348.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-butylphenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C22H23NO3/c1-2-3-6-16-9-11-18(12-10-16)23-14-13-20(24)19-15-17-7-4-5-8-21(17)26-22(19)25/h4-5,7-12,15,23H,2-3,6,13-14H2,1H3 INCHIAUX=FYZXDJBVKBXHDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103388 SCANS=954 82.407784 2163.0 85.915207 2214.0 92.388863 3022.0 94.660683 2066.0 96.679779 2277.0 101.616447 2064.0 104.299377 2183.0 107.038811 2500.0 117.034637 5191.0 119.050377 33708.0 145.029236 10871.0 148.113144 136537.0 148.256973 2208.0 171.045105 11314.0 173.060913 54700.0 185.41597 2481.0 187.040039 112599.0 192.103088 9447.0 199.040558 23849.0 200.048248 8337.0 202.124329 5090.0 276.342377 2770.0 276.666962 2302.0 347.981537 5398.0 348.1604 101194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103389 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,4'-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)cccc3o2)cc1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-6-11(7-9-12)16-10-13(18)17-14(20-2)4-3-5-15(17)21-16/h3-10H,1-2H3 INCHIAUX=LUCPCQIWHDVLMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103389 SCANS=955 56.756641 8856.0 57.310341 11035.0 59.967388 9568.0 65.709846 9035.0 70.767433 50967.0 104.281227 12763.0 105.070137 66368.0 118.041283 374677.0 122.035454 80503.0 135.044373 18295.0 150.031326 400224.0 151.039001 638606.0 151.052582 21833.0 157.961349 13888.0 159.04332 15982.0 168.041687 1165832.0 169.049622 23186.0 180.847015 11844.0 181.066467 12421.0 240.077591 470983.0 251.069916 1674874.0 255.100128 131698.0 267.065094 1017756.0 268.072815 10678030.0 281.081879 15487.0 281.868317 84205.0 282.09198 22716.0 283.096222 84586664.0 284.333252 89125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103390 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,4'-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)cccc3o2)cc1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-6-11(7-9-12)16-10-13(18)17-14(20-2)4-3-5-15(17)21-16/h3-10H,1-2H3 INCHIAUX=LUCPCQIWHDVLMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103390 SCANS=956 52.396629 2728.0 52.836208 3344.0 59.439381 2969.0 61.66003 2859.0 65.393051 2801.0 69.107529 3251.0 79.174606 3102.0 84.960083 3677.0 89.14109 2841.0 106.056572 3124.0 220.494827 3755.0 282.019287 6074.0 282.101929 3598.0 290.055206 14716.0 300.029999 60270.0 305.078003 9280200.0 318.039886 16923.0 320.205048 3688.0 323.088379 337572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103391 PEPMASS=293.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-phenyl-2-(2-1,2,3,4-tetrahydroisoquinolyl)-1,3-thiazole CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1 INCHI=InChI=1S/C18H16N2S/c1-2-7-15(8-3-1)17-13-21-18(19-17)20-11-10-14-6-4-5-9-16(14)12-20/h1-9,13H,10-12H2 INCHIAUX=CDDCAFVGKIIDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103391 SCANS=957 62.350128 2365.0 62.532471 2268.0 82.419144 2746.0 83.542381 2984.0 88.162163 2306.0 90.977051 3038.0 104.311478 2718.0 105.069794 86407.0 115.054367 4194.0 117.069733 132832.0 123.639847 3337.0 132.08046 3223.0 134.018234 4082.0 135.02597 13564.0 136.242142 3578.0 144.0802 15279.0 150.03746 3171.0 156.080338 3678.0 175.031891 6727.0 177.048172 20987.0 185.12767 5785.0 189.047684 469272.0 201.047073 16033.0 212.75856 3287.0 264.083557 104137.0 276.082977 10349.0 291.094574 26428.0 292.100922 4013.0 293.109924 4943687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103392 PEPMASS=292.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-phenyl-2-(2-1,2,3,4-tetrahydroisoquinolyl)-1,3-thiazole CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1 INCHI=InChI=1S/C18H16N2S/c1-2-7-15(8-3-1)17-13-21-18(19-17)20-11-10-14-6-4-5-9-16(14)12-20/h1-9,13H,10-12H2 INCHIAUX=CDDCAFVGKIIDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103392 SCANS=958 86.652786 2498.0 94.771111 2318.0 98.092979 2766.0 98.948547 2268.0 102.046349 28868.0 115.053787 9267.0 115.162071 2584.0 116.06176 2239.0 117.060623 4831.0 117.069702 115576.0 117.079033 4873.0 118.077667 6009.0 130.064713 2948.0 131.072495 16581.0 132.080536 11040.0 160.075943 3701.0 161.078903 9682.0 162.037064 41281.0 168.077728 3108.0 175.03186 3861.0 176.016891 31701.0 176.040131 47247.0 177.047531 20575.0 189.047623 14485.0 230.100174 2623.0 233.96994 2731.0 259.121552 29323.0 263.062653 3589.0 265.09079 3760.0 269.056061 4172.0 275.075562 245587.0 276.082489 3513.0 277.078461 25236.0 291.094452 130940.0 291.131836 4406.0 292.098877 823154.0 293.109985 167652.0 324.091248 11935.0 334.749939 2642.0 374.072693 2658.0 531.510376 2812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103393 PEPMASS=344.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCn1c(=O)c(C(O)=Nc2nccs2)c(O)c2ccccc21 INCHI=InChI=1S/C17H17N3O3S/c1-2-3-9-20-12-7-5-4-6-11(12)14(21)13(16(20)23)15(22)19-17-18-8-10-24-17/h4-8,10,21H,2-3,9H2,1H3,(H,18,19,22) INCHIAUX=DREFYWNZLFMCLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103393 SCANS=959 51.701321 117046.0 54.321751 112809.0 57.07053 255939.0 58.995441 1429341.0 59.99052 163604.0 74.006172 762380.0 95.281197 132660.0 101.016808 266675664.0 104.19381 100596.0 104.288406 140563.0 118.659698 120023.0 120.044434 579566.0 126.995796 2460362.0 162.054962 1201823.0 187.048767 154724.0 188.034317 2463439.0 190.04892 192241.0 206.044067 2530957.0 218.093201 272515.0 218.117447 8022796.0 222.976593 140064.0 243.112411 741336.0 244.09639 18696268.0 262.107025 18370108.0 326.09314 178340.0 344.105896 412096928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103394 PEPMASS=342.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCn1c(=O)c(C(O)=Nc2nccs2)c(O)c2ccccc21 INCHI=InChI=1S/C17H17N3O3S/c1-2-3-9-20-12-7-5-4-6-11(12)14(21)13(16(20)23)15(22)19-17-18-8-10-24-17/h4-8,10,21H,2-3,9H2,1H3,(H,18,19,22) INCHIAUX=DREFYWNZLFMCLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103394 SCANS=960 51.700958 2362.0 59.490501 2600.0 65.014061 16526.0 66.753868 2705.0 71.990913 15317.0 82.413712 2966.0 98.880608 2990.0 99.002251 340634.0 141.135239 2964.0 160.040482 81614.0 216.103195 1450850.0 342.092133 1335205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103395 PEPMASS=366.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCn1c(=O)c(C(O)=Nc2nccs2)c(O)c2ccccc21 INCHI=InChI=1S/C17H17N3O3S/c1-2-3-9-20-12-7-5-4-6-11(12)14(21)13(16(20)23)15(22)19-17-18-8-10-24-17/h4-8,10,21H,2-3,9H2,1H3,(H,18,19,22) INCHIAUX=DREFYWNZLFMCLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103395 SCANS=961 51.808571 2308.0 56.040249 2175.0 58.552479 2563.0 74.226837 2638.0 98.864998 2516.0 122.998642 125931.0 167.734161 3132.0 232.155777 2631.0 240.09906 27439.0 253.69339 2480.0 260.477386 2650.0 266.078461 108394.0 284.08902 394045.0 307.105011 21285.0 325.11618 5133.0 366.087921 1816854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103396 PEPMASS=366.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[4-(cyclopentylamino)quinazolin-2-yl]piperazinyl cyclopropyl ketone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1)N1CCN(c2nc3ccccc3c(=NC3CCCC3)[nH]2)CC1 INCHI=InChI=1S/C21H27N5O/c27-20(15-9-10-15)25-11-13-26(14-12-25)21-23-18-8-4-3-7-17(18)19(24-21)22-16-5-1-2-6-16/h3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,22,23,24) INCHIAUX=KTYYYOGHINRVAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103396 SCANS=962 56.617149 6946.0 63.57555 7945.0 69.033913 932828.0 69.070259 11888.0 70.065567 99408.0 73.966454 6784.0 75.344093 7437.0 81.095238 6973.0 82.396759 14679.0 82.401489 9025.0 94.064934 9451.0 104.305473 9699.0 104.761467 6923.0 112.066811 14788.0 112.075668 442709.0 136.229965 7433.0 137.107239 12270.0 138.091324 182814.0 144.055298 15246.0 161.082336 83582.0 187.097672 689822.0 213.113144 74506.0 228.12413 55256.0 229.105637 10908.0 229.144684 530753.0 230.13974 1551356.0 241.147339 16891.0 255.160095 2182285.0 280.155579 63320.0 281.176086 87170.0 282.172424 18422.0 296.186005 357933.0 297.169647 14787.0 298.166718 909670.0 298.201996 10525954.0 323.187408 121144.0 324.181732 14911.0 348.218018 656407.0 364.215759 15549.0 364.377899 13193.0 364.427612 28816.0 365.219727 11842.0 366.228455 59396104.0 368.042572 17999.0 368.094757 11709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103397 PEPMASS=388.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[4-(cyclopentylamino)quinazolin-2-yl]piperazinyl cyclopropyl ketone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1)N1CCN(c2nc3ccccc3c(=NC3CCCC3)[nH]2)CC1 INCHI=InChI=1S/C21H27N5O/c27-20(15-9-10-15)25-11-13-26(14-12-25)21-23-18-8-4-3-7-17(18)19(24-21)22-16-5-1-2-6-16/h3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,22,23,24) INCHIAUX=KTYYYOGHINRVAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103397 SCANS=963 51.365059 2668.0 53.620499 2780.0 73.962227 3470.0 79.934723 3452.0 118.663971 2757.0 191.74678 2681.0 265.668823 3273.0 277.621796 2806.0 290.888702 2991.0 346.899628 4278.0 388.210388 4724501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103398 PEPMASS=400.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[4-(cyclopentylamino)quinazolin-2-yl]piperazinyl cyclopropyl ketone CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1)N1CCN(c2nc3ccccc3c(=NC3CCCC3)[nH]2)CC1 INCHI=InChI=1S/C21H27N5O/c27-20(15-9-10-15)25-11-13-26(14-12-25)21-23-18-8-4-3-7-17(18)19(24-21)22-16-5-1-2-6-16/h3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,22,23,24) INCHIAUX=KTYYYOGHINRVAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103398 SCANS=964 68.169724 2262.0 246.075546 2278.0 288.771118 2742.0 364.214142 23222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103399 PEPMASS=364.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[4-(cyclopentylamino)quinazolin-2-yl]piperazinyl cyclopropyl ketone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1)N1CCN(c2nc3ccccc3c(=NC3CCCC3)[nH]2)CC1 INCHI=InChI=1S/C21H27N5O/c27-20(15-9-10-15)25-11-13-26(14-12-25)21-23-18-8-4-3-7-17(18)19(24-21)22-16-5-1-2-6-16/h3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,22,23,24) INCHIAUX=KTYYYOGHINRVAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103399 SCANS=965 54.469082 2059.0 57.874279 2154.0 73.188927 2695.0 73.974136 2443.0 77.563164 2138.0 84.045433 63370.0 102.90432 2421.0 116.725288 2357.0 118.680878 2978.0 139.214981 2377.0 175.90065 2343.0 253.145767 43555.0 279.161102 30123.0 295.904938 2603.0 296.189453 4374.0 306.339264 2574.0 364.214935 894761.0 390.574493 3015.0 423.167633 2365.0 452.832977 2510.0 731.036987 2917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103400 PEPMASS=364.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103400 SCANS=966 55.01862 296865.0 55.054749 1860797.0 58.065552 213270.0 64.240494 210676.0 69.867798 215122.0 72.447578 254141.0 73.961777 305834.0 78.874817 200942.0 97.101402 2578272.0 105.944519 221504.0 112.112244 8832423.0 114.127937 221042784.0 118.669212 263838.0 157.992691 320104.0 165.069641 280891.0 167.085678 944690.0 169.065414 420884.0 195.080429 2098655.0 197.059662 7444084.0 223.075424 7290521.0 223.10025 260201.0 251.070282 329467648.0 292.093719 347164.0 300.189972 316037.0 362.393951 307189.0 363.182922 279180.0 364.190582 731923776.0 365.998779 353777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103401 PEPMASS=364.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103401 SCANS=967 55.054798 5342.0 56.941029 3231.0 97.101227 14366.0 101.206009 2734.0 112.111794 41423.0 114.1278 752308.0 135.863647 2813.0 195.07988 3904.0 197.015823 2910.0 197.042313 2485.0 197.059769 23603.0 223.0755 18751.0 251.070053 1200108.0 292.097046 2881.0 297.333923 2878.0 336.839081 2745.0 364.190399 3035306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103402 PEPMASS=386.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103402 SCANS=968 56.999298 2349.0 73.953819 2900.0 86.164124 2967.0 136.109894 52280.0 136.212463 3201.0 139.202866 2796.0 214.425629 2872.0 232.928665 2697.0 237.464737 2888.0 273.052246 1649614.0 291.062622 130293.0 314.077911 49070.0 355.96463 2468.0 381.011169 3094.0 386.172516 279649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103403 PEPMASS=362.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103403 SCANS=969 64.618721 2563.0 92.462822 2950.0 104.291039 3852.0 133.84407 2680.0 157.977356 2415.0 182.444473 2666.0 205.066132 3494.0 206.073624 21377.0 221.060501 26843.0 249.055573 42358.0 250.06369 161146.0 251.071426 51790.0 282.053497 398122.0 286.182404 2753.0 315.862762 3021.0 362.176666 1768823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103404 PEPMASS=386.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103404 SCANS=970 57.17709 2123.0 62.2612 2580.0 62.395828 2212.0 82.405083 3443.0 83.797394 2135.0 92.383278 3124.0 94.772713 2314.0 118.524147 2305.0 119.564293 2471.0 136.109665 13185.0 243.110336 2618.0 273.051941 454209.0 291.062958 24011.0 301.113007 2311.0 314.078339 30954.0 386.17215 81812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103405 PEPMASS=379.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,5-diphenylimidazol-2-yl)-6-methylchromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c(=O)c2c1 INCHI=InChI=1S/C25H18N2O2/c1-16-12-13-21-19(14-16)24(28)20(15-29-21)25-26-22(17-8-4-2-5-9-17)23(27-25)18-10-6-3-7-11-18/h2-15H,1H3,(H,26,27) INCHIAUX=ZMTGILZLGFZXNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103405 SCANS=971 56.22366 79408.0 58.720181 90870.0 89.864723 94170.0 91.320259 93077.0 116.049583 1100299.0 161.637817 94271.0 165.068909 155384.0 167.085327 6009875.0 177.068069 97765.0 178.077621 688425.0 186.054962 2275233.0 193.088379 2397953.0 194.096176 30271702.0 205.075287 186293.0 245.107513 144297.0 276.102112 529656.0 351.148895 428365.0 364.122345 647779.0 377.229767 522232.0 378.135651 863457.0 379.143463 600398464.0 381.070374 534125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103406 PEPMASS=401.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,5-diphenylimidazol-2-yl)-6-methylchromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c(=O)c2c1 INCHI=InChI=1S/C25H18N2O2/c1-16-12-13-21-19(14-16)24(28)20(15-29-21)25-26-22(17-8-4-2-5-9-17)23(27-25)18-10-6-3-7-11-18/h2-15H,1H3,(H,26,27) INCHIAUX=ZMTGILZLGFZXNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103406 SCANS=972 66.620239 2919.0 68.529709 2722.0 104.283379 3488.0 111.595459 2613.0 172.898331 2764.0 185.385101 3248.0 231.999969 2800.0 282.739197 2967.0 395.932434 3034.0 399.053467 2981.0 401.125458 3038279.0 403.210938 4356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103407 PEPMASS=267.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-6-methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1 INCHI=InChI=1S/C17H14O3/c1-11-3-8-16-14(9-11)15(18)10-17(20-16)12-4-6-13(19-2)7-5-12/h3-10H,1-2H3 INCHIAUX=YTSXWTNKPYQBGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103407 SCANS=973 53.768021 3777.0 54.55426 3991.0 55.789371 3953.0 66.73243 4878.0 66.780212 22696.0 67.018387 6360.0 94.386147 4413.0 133.064835 104289.0 135.044174 96753.0 135.054398 6875.0 153.054535 20029.0 159.044952 47177.0 179.085419 5715.0 180.093384 7591.0 196.089249 16442.0 208.090057 40954.0 211.111877 18551.0 224.083099 546834.0 236.0811 5233.0 239.108337 8923.0 252.077789 1765494.0 265.087036 8885.0 265.973663 22113.0 266.093323 25786.0 267.101257 39087052.0 268.236938 20467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103408 PEPMASS=289.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-6-methylflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1 INCHI=InChI=1S/C17H14O3/c1-11-3-8-16-14(9-11)15(18)10-17(20-16)12-4-6-13(19-2)7-5-12/h3-10H,1-2H3 INCHIAUX=YTSXWTNKPYQBGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103408 SCANS=974 90.97683 99907.0 91.054337 30784.0 104.264847 3770.0 119.049316 46638.0 136.183105 3309.0 143.048843 12206.0 145.028473 6574.0 159.478302 3165.0 171.044083 240604.0 189.05426 11509.0 210.008224 3314.0 220.934402 69957.0 248.077423 10653.0 257.081055 6492.0 265.901581 3283.0 266.085907 128887.0 266.586761 34010.0 277.591949 22406.0 278.095337 4137.0 288.076843 11313.0 289.085571 5273125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103409 PEPMASS=370.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccccc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C24H19NO3/c1-2-27-19-14-12-18(13-15-19)23(26)20(16-17-8-4-3-5-9-17)24-25-21-10-6-7-11-22(21)28-24/h3-16H,2H2,1H3/b20-16+ INCHIAUX=IMQJZKIHKHYQCD-CAPFRKAQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103409 SCANS=975 60.14529 270906.0 66.733841 256476.0 74.702789 215263.0 77.69088 242468.0 77.703377 224103.0 78.137009 213845.0 91.054764 272775.0 95.358978 289821.0 104.270332 308790.0 104.278137 277493.0 105.033546 475254.0 118.638947 267202.0 120.043953 311015.0 121.028778 314694.0 129.034653 257713.0 130.164017 233866.0 136.19545 320535.0 141.055176 285153.0 141.069962 252103.0 146.38031 215043.0 149.059341 2949677.0 155.085327 1051039.0 165.06987 3258044.0 182.07193 1688087.0 183.080383 29187852.0 191.073105 472458.0 192.080612 5674156.0 193.075745 1139294.0 208.778992 454396.0 208.798157 457100.0 211.111572 57935996.0 219.067612 453157.0 220.075546 343198144.0 223.075272 360735.0 238.085938 179366864.0 240.100647 513189.0 248.070267 80250248.0 251.104233 452337.0 261.101349 1513561.0 264.063782 2005618.0 266.080811 357518496.0 268.08606 1024070.0 292.095764 3821924.0 308.127502 280051.0 324.101898 887129.0 341.104431 577233.0 342.108856 364921.0 354.114441 379931.0 370.143158 611646720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103410 PEPMASS=392.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccccc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C24H19NO3/c1-2-27-19-14-12-18(13-15-19)23(26)20(16-17-8-4-3-5-9-17)24-25-21-10-6-7-11-22(21)28-24/h3-16H,2H2,1H3/b20-16+ INCHIAUX=IMQJZKIHKHYQCD-CAPFRKAQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103410 SCANS=976 67.107407 47886.0 67.73555 43168.0 68.527191 49930.0 73.903122 45658.0 74.581093 48787.0 97.438026 49875.0 98.378433 49608.0 115.897614 51439.0 118.632393 56591.0 125.334686 54744.0 130.02948 51700.0 136.182465 63121.0 148.277069 47964.0 158.195923 50409.0 214.552673 61302.0 314.079102 54942.0 363.086578 220878.0 391.1203 217214.0 392.125061 206891360.0 400.254089 57555.0 410.138 486921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103411 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 INCHIAUX=OMICQBVLCVRFGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103411 SCANS=977 66.72789 7188.0 74.772873 4661.0 82.379753 6227.0 85.904549 3931.0 95.049477 10427.0 96.215446 5112.0 98.983963 19090.0 121.028397 69272.0 133.064728 157656.0 135.044678 7403.0 159.044052 31165.0 165.070221 19040.0 166.077667 9821.0 177.068787 9339.0 178.075867 6896.0 194.072601 32157.0 197.095428 24348.0 210.0672 521230.0 225.093246 16754.0 238.06218 2133309.0 251.071136 11769.0 252.049606 56289.0 252.077499 33995.0 253.085526 47883208.0 254.127747 56339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103412 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 INCHIAUX=OMICQBVLCVRFGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103412 SCANS=978 61.07885 2629.0 68.903633 2471.0 73.952499 2792.0 95.88913 2428.0 105.512306 3175.0 110.22863 2397.0 112.984947 3604.0 114.990044 2724.0 118.654823 2819.0 136.20639 3528.0 185.391815 3601.0 206.069748 4817.0 207.07901 11240.0 222.064682 34318.0 223.07634 9890.0 250.031158 4804.0 250.058243 39464.0 251.071396 4682490.0 252.117538 5009.0 260.283691 2967.0 283.056885 79286.0 341.04718 3479.0 484.322968 2901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103413 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 INCHIAUX=OMICQBVLCVRFGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103413 SCANS=979 50.56953 2032.0 70.602203 2314.0 72.427513 2398.0 79.021507 3425.0 83.755363 2036.0 84.986031 2365.0 116.882843 2128.0 139.549866 2353.0 210.951492 3720.0 234.988464 2336.0 274.972107 11873.0 275.067596 841816.0 275.1604 30912.0 293.0784 35976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103414 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 INCHIAUX=OMICQBVLCVRFGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103414 SCANS=980 51.488731 2430.0 61.8633 2614.0 66.740181 2726.0 73.949089 2407.0 82.397591 2203.0 98.212044 2550.0 104.280693 2683.0 115.407913 2282.0 118.634773 2795.0 126.638832 3093.0 136.68634 3114.0 157.963242 3575.0 208.884003 5079.0 208.905563 4722.0 214.617966 2600.0 245.904724 2697.0 251.071335 59532.0 304.913422 4249.0 434.871826 4123.0 457.0578 5312.0 514.420288 2951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103415 PEPMASS=380.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=F0850-4763 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1coc2c(CN3CCC(C)CC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H25NO4/c1-15-9-11-24(12-10-15)13-18-20(25)8-7-17-22(26)19(14-28-23(17)18)16-5-3-4-6-21(16)27-2/h3-8,14-15,25H,9-13H2,1-2H3 INCHIAUX=DIPBHKKCKVWICC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103415 SCANS=981 55.01833 8675.0 55.054691 88446.0 56.050011 16606.0 63.095699 6715.0 63.969711 7179.0 81.257011 23807.0 83.012756 14875.0 83.08606 46401.0 95.054367 29425.0 98.096512 514308.0 99.853363 19467.0 100.112068 28839642.0 100.371696 14683.0 105.069733 11893.0 107.048988 27551.0 109.02829 96585.0 118.041428 9381.0 118.650902 7058.0 119.049698 7804.0 121.028183 39518.0 123.043633 16158.0 131.049026 728463.0 133.028625 10122.0 133.064621 36694.0 135.043808 140224.0 137.023178 10133.0 145.02803 22826.0 145.064941 70467.0 147.043686 6610.0 149.023148 646952.0 150.031143 169969.0 159.043869 151239.0 160.052368 8318.0 161.023178 7509.0 163.024185 7856.0 163.038757 187303.0 165.069092 6445.0 167.033676 548908.0 167.086426 8505.0 168.040482 9431.0 169.06427 7263.0 169.100922 11694.0 175.038055 6943.0 178.077744 9482.0 179.084595 98226.0 181.049393 56790.0 181.064804 15345.0 182.073181 10394.0 183.08046 16480.0 183.305466 8502.0 197.06221 22346.0 197.096283 118562.0 199.074905 91825.0 207.080002 169928.0 209.059219 27496.0 210.068497 61122.0 211.076553 49423.0 221.061523 9452.0 222.069427 8969.0 225.055695 9011.0 225.09021 193997.0 227.072083 10967.0 234.066956 8642.0 235.074661 237784.0 237.05394 11150.0 238.060745 43604.0 239.068542 78941.0 249.055984 9120.0 250.061707 570010.0 251.068695 13870.0 252.075943 14117.0 253.085434 690456.0 263.069427 512592.0 264.075836 15804.0 266.056793 29088.0 279.865631 10638.0 280.070709 14524.0 281.080261 19177352.0 283.095062 129916.0 365.164734 14410.0 378.278259 38213.0 379.172211 24062.0 380.184723 47521752.0 382.10611 37565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103416 PEPMASS=402.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=F0850-4763 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1coc2c(CN3CCC(C)CC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H25NO4/c1-15-9-11-24(12-10-15)13-18-20(25)8-7-17-22(26)19(14-28-23(17)18)16-5-3-4-6-21(16)27-2/h3-8,14-15,25H,9-13H2,1-2H3 INCHIAUX=DIPBHKKCKVWICC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103416 SCANS=982 53.730679 4073.0 55.647282 3362.0 63.553329 3344.0 64.385452 3761.0 72.433273 3221.0 81.832657 3010.0 108.270599 3104.0 118.648247 4804.0 157.970291 3355.0 213.219635 3304.0 301.701294 3927.0 303.062195 8732360.0 321.072906 45336.0 344.089966 39416.0 345.091766 3917.0 402.166779 1816417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103417 PEPMASS=378.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=F0850-4763 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1coc2c(CN3CCC(C)CC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H25NO4/c1-15-9-11-24(12-10-15)13-18-20(25)8-7-17-22(26)19(14-28-23(17)18)16-5-3-4-6-21(16)27-2/h3-8,14-15,25H,9-13H2,1-2H3 INCHIAUX=DIPBHKKCKVWICC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103417 SCANS=983 73.954552 2931.0 92.381607 3615.0 104.191399 2696.0 104.285271 4390.0 104.291893 2824.0 136.212845 3175.0 146.961304 6192.0 174.956299 86683.0 242.943558 40077.0 265.050873 67624.0 266.058868 54367.0 278.042938 4600.0 280.074097 58287.0 281.08136 15834.0 281.150726 2692.0 298.04892 29862.0 306.077148 24925.0 310.930054 3958.0 312.063995 312545.0 378.171326 3412333.0 380.109955 3373.0 503.951752 3316.0 560.815308 2914.0 563.43512 3321.0 674.533386 2981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103418 PEPMASS=218.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)nc2cc(C)cc(C)c2c1O INCHI=InChI=1S/C13H15NO2/c1-4-9-12(15)11-8(3)5-7(2)6-10(11)14-13(9)16/h5-6H,4H2,1-3H3,(H2,14,15,16) INCHIAUX=BMDLYMLRGRZGPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103418 SCANS=984 50.84594 3119.0 61.234711 2875.0 69.033577 11905.0 77.577103 3093.0 92.375702 3920.0 92.381683 5184.0 97.028687 3936.0 103.780632 2991.0 116.843323 3296.0 128.950943 3872.0 132.080261 4138.0 135.927429 3384.0 148.075546 91421.0 153.936111 5474.0 157.087433 3465.0 158.096909 5000.0 167.07312 13787.0 172.111694 18465.0 177.006302 3369.0 181.08876 4266.0 182.096359 98703.0 190.085907 14067.0 200.106796 428078.0 202.086166 50858.0 203.093567 40556.0 216.101898 21093.0 217.288528 13528.0 218.117401 11029703.0 218.949905 16358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103419 PEPMASS=216.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)nc2cc(C)cc(C)c2c1O INCHI=InChI=1S/C13H15NO2/c1-4-9-12(15)11-8(3)5-7(2)6-10(11)14-13(9)16/h5-6H,4H2,1-3H3,(H2,14,15,16) INCHIAUX=BMDLYMLRGRZGPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103419 SCANS=985 57.501461 2789.0 62.582352 2598.0 63.588409 2798.0 66.750458 2918.0 73.963654 3493.0 80.721619 2776.0 88.265762 2788.0 99.608452 2729.0 118.667397 3570.0 136.229828 2880.0 141.126343 2685.0 149.230255 2941.0 157.863434 29425.0 167.969589 2776.0 172.114746 20003.0 187.062988 3611.0 188.071777 41789.0 189.07988 3971.0 200.071777 15009.0 201.078445 24278.0 209.003998 5753.0 209.021988 3519.0 216.103149 6829677.0 233.069336 128773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103420 PEPMASS=435.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)nc2cc(C)cc(C)c2c1O INCHI=InChI=1S/C13H15NO2/c1-4-9-12(15)11-8(3)5-7(2)6-10(11)14-13(9)16/h5-6H,4H2,1-3H3,(H2,14,15,16) INCHIAUX=BMDLYMLRGRZGPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103420 SCANS=986 56.734131 2470.0 66.74456 2626.0 81.096046 2664.0 82.40049 4359.0 118.66098 3949.0 136.292053 2701.0 148.076813 3919.0 200.106674 34963.0 203.094482 4229.0 207.186157 2683.0 217.287918 4716.0 218.117386 3908649.0 220.653168 2764.0 250.027603 3745.0 258.864899 3524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103421 PEPMASS=262.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)nc2cc(C)cc(C)c2c1O INCHI=InChI=1S/C13H15NO2/c1-4-9-12(15)11-8(3)5-7(2)6-10(11)14-13(9)16/h5-6H,4H2,1-3H3,(H2,14,15,16) INCHIAUX=BMDLYMLRGRZGPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103421 SCANS=987 58.13953 2239.0 67.85144 2321.0 86.579803 2253.0 89.428177 2061.0 92.394569 1979.0 97.151917 2158.0 99.925758 14168.0 106.473358 2108.0 120.352501 2232.0 122.868019 2337.0 139.460693 2428.0 143.470154 2177.0 175.520294 2337.0 189.749405 1918.0 205.526337 2362.0 205.860977 20026.0 209.898483 8183.0 216.103256 24125.0 262.080444 3019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103422 PEPMASS=200.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-Methyl-6,7-dihydro-5H-pyrido[3,2,1-ij]quinolin-3-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n2c3c(cccc13)CCC2 INCHI=InChI=1S/C13H13NO/c1-9-8-12(15)14-7-3-5-10-4-2-6-11(9)13(10)14/h2,4,6,8H,3,5,7H2,1H3 INCHIAUX=INLMMGKPTMPKDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103422 SCANS=988 55.932411 3012.0 55.934841 54982.0 66.744293 2975.0 70.958099 42853.0 71.92971 5809.0 72.937218 22995.0 73.954033 3281.0 74.096458 16293.0 75.100021 13683.0 76.927834 3924.0 82.908257 2692.0 85.393822 2743.0 88.968483 68555.0 89.939888 21724.0 90.947723 14970.0 100.076088 2999.0 103.943024 3514.0 105.934677 6266.0 106.507469 3112.0 106.97876 4246.0 107.95015 43585.0 108.957741 4162.0 111.984444 11996.0 113.963692 5748.0 117.93438 18453.0 123.944847 3339.0 125.96067 32289.0 128.950592 469167.0 130.966232 16916.0 135.945114 156166.0 146.961166 218682.0 148.977005 27292.0 153.955521 62844.0 158.961151 305913.0 169.976974 62770.0 172.075623 67550.0 176.971939 106458.0 200.106705 10387786.0 200.838013 3552.0 212.133163 4007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103423 PEPMASS=222.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-Methyl-6,7-dihydro-5H-pyrido[3,2,1-ij]quinolin-3-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n2c3c(cccc13)CCC2 INCHI=InChI=1S/C13H13NO/c1-9-8-12(15)14-7-3-5-10-4-2-6-11(9)13(10)14/h2,4,6,8H,3,5,7H2,1H3 INCHIAUX=INLMMGKPTMPKDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103423 SCANS=989 51.31081 1868.0 52.93499 1939.0 57.338181 1986.0 102.853943 2068.0 136.220154 2644.0 185.556015 2375.0 198.977264 5274.0 220.656982 2106.0 222.088638 954937.0 240.098618 11858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103424 PEPMASS=251.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2'-Dimethylflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3C)cc(=O)c2c1 INCHI=InChI=1S/C17H14O2/c1-11-7-8-16-14(9-11)15(18)10-17(19-16)13-6-4-3-5-12(13)2/h3-10H,1-2H3 INCHIAUX=QOUNADNCAOICIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103424 SCANS=990 67.933037 2595.0 92.386162 3446.0 98.984322 12237.0 101.241653 2726.0 110.497124 2345.0 118.665337 4784.0 118.686478 2627.0 135.044205 14849.0 154.386902 2322.0 192.092911 9882.0 204.95607 4275.0 227.329514 2746.0 231.966476 2589.0 244.526093 2453.0 250.078156 3563.0 251.106628 3451332.0 252.13884 4237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103425 PEPMASS=501.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2'-Dimethylflavone CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3C)cc(=O)c2c1 INCHI=InChI=1S/C17H14O2/c1-11-7-8-16-14(9-11)15(18)10-17(19-16)13-6-4-3-5-12(13)2/h3-10H,1-2H3 INCHIAUX=QOUNADNCAOICIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103425 SCANS=991 51.504421 2947.0 52.115009 3265.0 59.017921 2977.0 61.00182 2493.0 63.98283 2993.0 67.322571 3309.0 73.961563 3886.0 82.408638 3322.0 84.959633 4625.0 86.430717 3359.0 104.29586 3877.0 135.045227 3434.0 187.28183 2499.0 192.007721 2979.0 251.106491 2921441.0 353.069519 13012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103426 PEPMASS=312.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylpyrazol-3-yl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)N=c2ccn(C)[nH]2)ccc1OC(F)F INCHI=InChI=1S/C14H15F2N3O3/c1-3-21-11-8-9(4-5-10(11)22-14(15)16)13(20)17-12-6-7-19(2)18-12/h4-8,14H,3H2,1-2H3,(H,17,18,20) INCHIAUX=ZZNUGENJOWORSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103426 SCANS=992 61.038219 3238.0 70.679527 3879.0 73.94622 3702.0 81.045097 4849.0 91.054497 4664.0 93.033447 20987.0 93.070084 15981.0 96.055779 40770.0 99.055367 47542.0 104.273117 4884.0 111.044243 23890.0 121.02845 172586.0 121.037903 7891.0 121.065193 26766.0 124.050591 1280561.0 137.023834 17922.0 141.034439 25347.0 147.043747 8700.0 149.060165 8554.0 165.054688 49906.0 167.013641 73757.0 167.049927 20477.0 169.029846 3684.0 182.071945 18060.0 185.378647 4339.0 187.020065 163734.0 188.082733 4695.0 189.071838 4658.0 198.065872 18401.0 214.061356 7992.0 215.051254 1216770.0 216.077652 7513.0 226.059952 5204.0 232.07164 19148.0 244.071289 61096.0 244.107529 24696.0 246.067047 553703.0 260.932098 4801.0 264.076355 15656.0 266.073242 528576.0 274.099976 6258.0 274.940887 4404.0 278.078979 4118.0 283.076904 7282.0 284.084259 14528.0 288.926636 36742.0 294.104523 4657150.0 297.09314 5448.0 310.694244 6136.0 312.11496 12250382.0 313.542511 8353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103427 PEPMASS=334.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylpyrazol-3-yl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)N=c2ccn(C)[nH]2)ccc1OC(F)F INCHI=InChI=1S/C14H15F2N3O3/c1-3-21-11-8-9(4-5-10(11)22-14(15)16)13(20)17-12-6-7-19(2)18-12/h4-8,14H,3H2,1-2H3,(H,17,18,20) INCHIAUX=ZZNUGENJOWORSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103427 SCANS=993 54.040031 3336.0 61.35561 2853.0 92.368797 3517.0 93.612389 2782.0 104.277321 3195.0 130.020844 2892.0 149.309296 3390.0 282.003143 3380.0 314.089783 24570.0 319.07132 4174.0 332.523071 5078.0 334.097046 6861544.0 335.683289 5279.0 339.638123 2970.0 352.108704 19973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103428 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC INCHI=InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3 INCHIAUX=KJRQQECDVUXBCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103428 SCANS=994 55.083549 4667.0 77.775627 3668.0 105.0336 22947.0 136.187134 4867.0 151.002365 24177.0 163.038681 7367.0 181.049042 7284.0 182.021957 5754.0 194.071655 20574.0 197.063019 5257.0 198.463272 5026.0 210.069107 4702.0 222.067429 73418.0 223.073578 6549.0 225.05484 6887.0 237.052261 30570.0 238.06163 9885.0 239.069885 1514090.0 240.075897 29117.0 250.061035 52408.0 251.069214 85174.0 252.078049 18735.0 253.049454 110922.0 254.056854 407923.0 255.064011 85400.0 265.049713 39485.0 267.064789 1480164.0 268.07254 3492467.0 281.83902 8771.0 281.873199 12571.0 282.089478 17154.0 283.095978 24715732.0 284.326355 14055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103429 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC INCHI=InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3 INCHIAUX=KJRQQECDVUXBCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103429 SCANS=995 50.206821 2894.0 58.376621 2667.0 60.547958 2396.0 82.419144 3435.0 92.396698 2647.0 98.984138 32341.0 109.101044 12640.0 111.080437 3720.0 137.095657 5818.0 151.00238 4244.0 153.030457 5281.0 155.046799 6811.0 155.106918 3552.0 211.108246 5367.0 219.173996 6720.0 222.067795 6188.0 225.056625 4292.0 237.185013 12881.0 239.069733 304155.0 247.168976 19014.0 250.062241 7019.0 251.070496 19361.0 253.048737 21507.0 254.056808 85143.0 255.064804 16179.0 265.048859 3908.0 265.179749 22586.0 267.037933 5352.0 267.064667 289229.0 268.072418 706326.0 281.865234 5528.0 283.095917 5412279.0 284.334534 4950.0 303.014313 3552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103430 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC INCHI=InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3 INCHIAUX=KJRQQECDVUXBCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103430 SCANS=996 54.336048 2303.0 56.90662 2480.0 56.90984 2396.0 67.364464 2344.0 73.938942 2675.0 99.842697 2349.0 107.124329 2273.0 136.181351 3133.0 157.938065 2885.0 157.951523 2668.0 215.830872 2208.0 301.658386 2297.0 305.077911 1288352.0 305.169434 88932.0 323.088776 56466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103431 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC INCHI=InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3 INCHIAUX=KJRQQECDVUXBCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103431 SCANS=997 50.023659 1995.0 56.994301 2259.0 64.342941 2377.0 64.371613 1959.0 64.895737 2362.0 82.421516 2767.0 84.959953 2850.0 90.976646 13284.0 99.522163 2307.0 104.315292 2206.0 115.232674 2425.0 136.249573 2388.0 143.422897 2248.0 151.661087 2254.0 209.533813 4613.0 258.879578 3232.0 305.077911 317277.0 305.174438 162466.0 323.088959 8745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103432 PEPMASS=327.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxyflavone CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC INCHI=InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3 INCHIAUX=KJRQQECDVUXBCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103432 SCANS=998 59.799561 2331.0 73.954674 2230.0 79.051788 2361.0 92.379677 3280.0 98.037407 2517.0 102.948593 4180.0 105.595932 2484.0 118.656967 2481.0 121.029861 3014.0 136.219131 2643.0 146.938431 16347.0 149.024216 21058.0 177.003922 2667.0 177.018906 21115.0 190.928894 19030.0 235.389633 2255.0 244.205139 2298.0 251.611679 2489.0 258.909882 5506.0 283.061768 13699.0 284.070007 3576.0 286.084747 2164.0 311.057251 23304.0 312.064331 161359.0 327.087616 131893.0 327.159637 8145.0 327.21875 4149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103433 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-dihydroxy-3,4-dimethoxychalcone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1OC INCHI=InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+ INCHIAUX=ZMMIEHPFMMRMMN-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103433 SCANS=999 55.083549 4667.0 77.775627 3668.0 105.0336 22947.0 136.187134 4867.0 151.002365 24177.0 163.038681 7367.0 181.049042 7284.0 182.021957 5754.0 194.071655 20574.0 197.063019 5257.0 198.463272 5026.0 210.069107 4702.0 222.067429 73418.0 223.073578 6549.0 225.05484 6887.0 237.052261 30570.0 238.06163 9885.0 239.069885 1514090.0 240.075897 29117.0 250.061035 52408.0 251.069214 85174.0 252.078049 18735.0 253.049454 110922.0 254.056854 407923.0 255.064011 85400.0 265.049713 39485.0 267.064789 1480164.0 268.07254 3492467.0 281.83902 8771.0 281.873199 12571.0 282.089478 17154.0 283.095978 24715732.0 284.326355 14055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103434 PEPMASS=299.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-dihydroxy-3,4-dimethoxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1OC INCHI=InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+ INCHIAUX=ZMMIEHPFMMRMMN-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103434 SCANS=1000 92.37796 3146.0 98.538773 2284.0 108.021599 3936.0 110.92923 2232.0 118.389183 2131.0 135.00882 12910.0 136.016205 3314.0 148.016388 45458.0 153.018845 3771.0 157.982376 2518.0 180.006332 107906.0 184.948837 2854.0 241.048767 3607.0 255.067978 4689.0 269.045441 49612.0 283.061432 9497.0 284.068604 73545.0 299.092346 758250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103435 PEPMASS=260.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Skimmianine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(OC)c3ccoc3nc2c1OC INCHI=InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 INCHIAUX=SLSIBLKBHNKZTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103435 SCANS=1001 56.5172 3656.0 79.021477 7783.0 84.145073 3726.0 108.620468 3911.0 134.02243 3685.0 136.66127 3517.0 147.055176 3657.0 157.943542 3407.0 184.039001 6862.0 199.062347 93456.0 200.070374 6931.0 213.040695 5452.0 214.048752 18771.0 216.065109 516758.0 227.057312 3760021.0 228.065826 61324.0 229.073837 7648.0 230.044266 140469.0 231.052994 27445.0 236.947098 37377.0 236.983047 106058.0 244.059875 211267.0 245.067734 2022182.0 254.958206 7956.0 259.004974 8130.0 260.091248 15514361.0 261.184052 15183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103436 PEPMASS=260.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Skimmianine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(OC)c3ccoc3nc2c1OC INCHI=InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 INCHIAUX=SLSIBLKBHNKZTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103436 SCANS=1002 77.908821 3132.0 100.932007 2912.0 117.997253 2498.0 123.292152 2844.0 192.848511 3440.0 199.062073 38290.0 201.437653 2837.0 203.819061 3279.0 214.050903 6214.0 216.065247 212415.0 227.057388 1507345.0 228.065323 18473.0 230.044312 50701.0 231.052155 13862.0 236.946854 41843.0 242.0793 5463.0 244.059998 85190.0 245.067795 734997.0 254.958694 6905.0 259.005646 5384.0 260.09137 6034530.0 261.184692 5101.0 277.575928 2816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103437 PEPMASS=282.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Skimmianine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(OC)c3ccoc3nc2c1OC INCHI=InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 INCHIAUX=SLSIBLKBHNKZTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103437 SCANS=1003 62.3717 2830.0 69.615646 2768.0 180.982132 2980.0 249.989288 3135.0 251.054977 4285.0 252.026123 166387.0 258.937134 3364.0 258.967743 13892.0 267.015045 6010.0 267.049591 898942.0 282.073059 5276545.0 283.301514 4291.0 300.085419 21791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103438 PEPMASS=282.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Skimmianine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(OC)c3ccoc3nc2c1OC INCHI=InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 INCHIAUX=SLSIBLKBHNKZTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103438 SCANS=1004 54.23053 2939.0 67.458282 2491.0 81.509079 2492.0 131.460922 2759.0 157.961594 2790.0 174.673294 2633.0 178.087173 2688.0 235.950668 3298.0 238.047211 3247.0 243.016891 2735.0 252.026184 68562.0 258.967346 9569.0 266.04303 3298.0 267.049713 417598.0 282.073181 2303564.0 300.083801 14026.0 300.147308 4941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103439 PEPMASS=294.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Diethylamino-3-phenylcoumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc2cc(-c3ccccc3)c(=O)oc2c1 INCHI=InChI=1S/C19H19NO2/c1-3-20(4-2)16-11-10-15-12-17(14-8-6-5-7-9-14)19(21)22-18(15)13-16/h5-13H,3-4H2,1-2H3 INCHIAUX=PSJYODMHCCQXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103439 SCANS=1005 56.53577 2759.0 64.43782 3720.0 76.166656 2519.0 163.039688 5441.0 175.004745 3963.0 196.010254 19358.0 205.014404 21285.0 210.127106 32264.0 213.484711 3774.0 214.020889 17197.0 222.091019 17153.0 232.502106 3311.0 233.034805 32465.0 237.078629 13249.0 237.114624 82711.0 238.122314 47419.0 238.158905 34236.0 242.040558 131787.0 250.085968 443929.0 251.045898 247153.0 253.548279 82570.0 253.575684 5365.0 260.055603 3010.0 262.553925 60197.0 264.102783 17366.0 265.109344 3039989.0 266.117188 236335.0 266.15155 20277.0 274.062683 17397.0 279.122253 4887.0 294.148254 5755701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103440 PEPMASS=316.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Diethylamino-3-phenylcoumarin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc2cc(-c3ccccc3)c(=O)oc2c1 INCHI=InChI=1S/C19H19NO2/c1-3-20(4-2)16-11-10-15-12-17(14-8-6-5-7-9-14)19(21)22-18(15)13-16/h5-13H,3-4H2,1-2H3 INCHIAUX=PSJYODMHCCQXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103440 SCANS=1006 54.049782 2200.0 73.955116 2830.0 82.409378 2669.0 95.200203 2619.0 96.836342 2380.0 107.890282 2371.0 120.894577 2753.0 174.305237 2598.0 316.130219 2858123.0 334.141174 15078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103441 PEPMASS=562.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-hydroxy-2-{[4-(2-methylphenyl)piperazinyl]methyl}-1-benzylindo le-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 INCHI=InChI=1S/C30H32BrN3O3/c1-3-37-30(36)29-23-17-28(35)24(31)18-26(23)34(19-22-10-5-4-6-11-22)27(29)20-32-13-15-33(16-14-32)25-12-8-7-9-21(25)2/h4-12,17-18,35H,3,13-16,19-20H2,1-2H3 INCHIAUX=QDMZABCJBHJAKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103441 SCANS=1007 50.588791 4091.0 50.91573 3752.0 55.077251 3505.0 58.122299 3541.0 63.23637 4769.0 73.344231 3494.0 80.24247 4228.0 91.054176 23585.0 103.054611 4460.0 140.934326 4378.0 146.448395 3823.0 174.115143 79729.0 175.122894 72929.0 193.089172 4974.0 221.083862 6447.0 233.08345 57307.0 234.09108 542018.0 235.098892 524054.0 248.106705 196861.0 260.07074 6190.0 261.07782 107603.0 262.089935 9256.0 262.122009 191526.0 263.130127 236496.0 277.075256 5958.0 278.080841 927315.0 279.088684 813985.0 287.917786 4211.0 306.111267 38593.0 307.119812 317113.0 310.99408 7886.0 312.001404 390298.0 313.009125 432590.0 314.017059 169151.0 327.995087 7628.0 337.981781 20283.0 339.996368 1842306.0 342.047943 21890.0 355.991913 21729.0 356.490906 4263.0 356.998962 64300.0 357.966339 7687.0 358.006622 457099.0 386.038177 3658409.0 408.902924 4375.0 498.11908 4899.0 516.12738 35898.0 562.169617 4339488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103442 PEPMASS=560.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-hydroxy-2-{[4-(2-methylphenyl)piperazinyl]methyl}-1-benzylindo le-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 INCHI=InChI=1S/C30H32BrN3O3/c1-3-37-30(36)29-23-17-28(35)24(31)18-26(23)34(19-22-10-5-4-6-11-22)27(29)20-32-13-15-33(16-14-32)25-12-8-7-9-21(25)2/h4-12,17-18,35H,3,13-16,19-20H2,1-2H3 INCHIAUX=QDMZABCJBHJAKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103442 SCANS=1008 66.752693 3064.0 69.577606 2674.0 78.91864 20283.0 82.410263 3871.0 117.988586 2843.0 249.950882 27867.0 250.959137 3786.0 265.946869 3465.0 293.977356 642473.0 294.984344 32320.0 316.197449 2878.0 371.017731 3155.0 389.953339 3193.0 469.100739 923476.0 491.146515 3209.0 560.155884 871641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103443 PEPMASS=606.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-hydroxy-2-{[4-(2-methylphenyl)piperazinyl]methyl}-1-benzylindo le-3-carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 INCHI=InChI=1S/C30H32BrN3O3/c1-3-37-30(36)29-23-17-28(35)24(31)18-26(23)34(19-22-10-5-4-6-11-22)27(29)20-32-13-15-33(16-14-32)25-12-8-7-9-21(25)2/h4-12,17-18,35H,3,13-16,19-20H2,1-2H3 INCHIAUX=QDMZABCJBHJAKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103443 SCANS=1009 58.789082 2752.0 66.482964 2517.0 69.326424 2649.0 73.961906 2671.0 76.047523 3005.0 82.405586 3909.0 85.02655 2935.0 85.716331 2708.0 91.26226 2697.0 92.387993 3309.0 103.703583 2756.0 104.293854 2929.0 107.871002 2494.0 117.282654 2698.0 136.217453 3707.0 165.163116 2941.0 208.200516 2782.0 293.9776 31748.0 303.909912 2886.0 412.388214 3018.0 469.098022 30444.0 560.155273 53423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103444 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2'-dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3OC)cc(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-11-7-8-16-13(9-11)14(18)10-17(21-16)12-5-3-4-6-15(12)20-2/h3-10H,1-2H3 INCHIAUX=PJJFYUAXYSKODT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103444 SCANS=1010 50.060169 3797.0 66.740532 3852.0 67.727852 3873.0 70.071938 4867.0 76.80632 4362.0 78.523399 4087.0 104.283913 3785.0 105.069862 14897.0 121.029388 4441.0 121.065117 16139.0 122.036133 6330.0 150.031387 87844.0 151.039124 196479.0 168.041779 802549.0 224.081543 4656.0 227.517075 4597.0 239.069687 8112.0 240.077759 170105.0 251.069946 117656.0 255.100357 41903.0 259.963715 16086.0 267.065155 192040.0 268.072876 2663838.0 270.052856 19298.0 281.082275 6086.0 282.089417 8175.0 283.096344 22248046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103445 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2'-dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3OC)cc(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-11-7-8-16-13(9-11)14(18)10-17(21-16)12-5-3-4-6-15(12)20-2/h3-10H,1-2H3 INCHIAUX=PJJFYUAXYSKODT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103445 SCANS=1011 54.025532 2276.0 71.516006 2792.0 73.382469 2374.0 86.27076 2560.0 90.977158 2736.0 118.6474 2540.0 204.817734 3443.0 219.721893 3084.0 303.703491 2704.0 305.078278 2106067.0 305.209137 31930.0 323.088715 86447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103446 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 INCHI=InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 INCHIAUX=QNKIRTADURZGPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103446 SCANS=1012 51.949921 3816.0 62.29599 3251.0 70.437927 3382.0 73.631493 3711.0 73.942017 5013.0 132.057861 7644.0 133.064697 7370.0 151.039795 7369.0 159.044144 6250.0 169.049118 4250.0 237.05452 26258.0 240.077454 70459.0 253.048813 13769.0 259.963531 7422.0 266.750488 4349.0 267.065704 50063.0 268.072845 3862274.0 281.873016 26839.0 282.089111 7675.0 283.096283 17547520.0 284.327698 25316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103447 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 INCHI=InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 INCHIAUX=QNKIRTADURZGPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103447 SCANS=1013 68.855476 6125.0 70.767113 25452.0 75.763718 4895.0 99.235382 4469.0 105.069687 10991.0 108.959511 4803.0 110.658913 5781.0 118.041023 7466.0 121.028549 5594.0 122.036118 4336.0 131.049316 21300.0 132.056854 55027.0 133.064224 10791.0 136.016266 7423.0 137.023193 1191446.0 150.031158 42284.0 151.039062 100110.0 155.033768 7178.0 168.041122 25191.0 221.060165 6152.0 222.068481 17292.0 237.054123 19212.0 239.070068 41896.0 240.07663 98275.0 249.026215 10278.0 249.054352 253020.0 249.083145 8317.0 250.061005 66773.0 251.068954 95059.0 253.046249 6878.0 255.099945 26464.0 259.961823 8871.0 267.065186 116294.0 268.072479 5800197.0 269.218658 5957.0 281.859222 44732.0 282.087524 18737.0 283.095886 33399878.0 284.340302 47817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103448 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 INCHI=InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 INCHIAUX=QNKIRTADURZGPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103448 SCANS=1014 53.53302 2672.0 63.6049 2768.0 63.616489 2751.0 66.73011 3939.0 68.900909 2616.0 73.939056 2978.0 73.974091 2599.0 84.062881 3518.0 92.359718 3001.0 104.264587 3355.0 105.089684 3594.0 136.18306 2949.0 149.643066 3521.0 162.947983 2971.0 185.362274 3393.0 210.220383 3747.0 290.05426 40386.0 303.703308 7129.0 305.078033 6783097.0 306.463593 6779.0 323.090088 42449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103449 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 INCHI=InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 INCHIAUX=QNKIRTADURZGPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103449 SCANS=1015 51.414829 2731.0 53.582661 2716.0 58.867321 2804.0 66.666779 3257.0 90.976547 6541.0 92.561127 2950.0 101.999107 3194.0 104.49057 3177.0 108.554169 2768.0 113.900414 2640.0 118.623627 3227.0 141.528168 3151.0 220.088257 3332.0 290.05426 62696.0 303.704865 13447.0 305.07785 8881528.0 306.461639 14897.0 323.089142 47918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103450 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-Dimethoxy-4'-hydroxyflavanone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(c1)OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3 INCHIAUX=REBBZOCNEVVAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103450 SCANS=1016 51.949921 3816.0 62.29599 3251.0 70.437927 3382.0 73.631493 3711.0 73.942017 5013.0 132.057861 7644.0 133.064697 7370.0 151.039795 7369.0 159.044144 6250.0 169.049118 4250.0 237.05452 26258.0 240.077454 70459.0 253.048813 13769.0 259.963531 7422.0 266.750488 4349.0 267.065704 50063.0 268.072845 3862274.0 281.873016 26839.0 282.089111 7675.0 283.096283 17547520.0 284.327698 25316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103451 PEPMASS=282.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Coumarin 106 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3 INCHI=InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2 INCHIAUX=LLSRPENMALNOFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103451 SCANS=1017 51.331291 71293.0 55.017311 82003.0 69.253647 101207.0 69.973007 78481.0 73.961983 89047.0 92.508133 84819.0 104.294601 94600.0 104.302429 87571.0 115.251358 93473.0 203.48877 103877.0 210.127518 595003.0 210.198608 129932.0 212.144196 179258.0 226.122147 7059739.0 226.159393 460731.0 238.159515 212924.0 241.109268 751678.0 254.117096 28622202.0 254.149368 1275732.0 280.132782 526245.0 280.932068 446862.0 281.135864 719228.0 282.148254 577501632.0 283.372772 347122.0 283.405762 120919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103452 PEPMASS=304.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Coumarin 106 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3 INCHI=InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2 INCHIAUX=LLSRPENMALNOFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103452 SCANS=1018 64.38546 2375.0 87.910507 2377.0 92.402573 2309.0 95.879417 2939.0 104.287209 2807.0 116.925697 2465.0 118.659828 2671.0 132.817505 2742.0 163.961349 2658.0 176.106781 3640.0 177.11441 4298.0 185.401611 2893.0 208.884186 2695.0 228.861496 2661.0 280.869202 3519.0 304.130096 2232575.0 322.140808 63276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103453 PEPMASS=420.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-{[bis(methylethyl)amino]methyl}-7-hydroxy-3-phenyl-2-(trifluoromethyl)chrome n-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)N(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12)C(C)C INCHI=InChI=1S/C23H24F3NO3/c1-13(2)27(14(3)4)12-17-18(28)11-10-16-20(29)19(15-8-6-5-7-9-15)22(23(24,25)26)30-21(16)17/h5-11,13-14,28H,12H2,1-4H3 INCHIAUX=BUONPAHZRQWHPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103453 SCANS=1019 51.77597 6420.0 58.065571 234064.0 60.081242 2310287.0 60.539349 7508.0 70.171356 7642.0 91.099747 19417.0 100.112106 653015.0 102.127708 16197001.0 102.396683 14644.0 113.659126 7852.0 125.143066 7785.0 149.0233 282011.0 167.033661 237682.0 194.071732 49164.0 222.067459 16738.0 243.058945 8993.0 250.062134 153163.0 263.067078 14361.0 271.057556 10366.0 291.062134 717341.0 299.052887 11558.0 317.581543 16949.0 318.048981 127296.0 319.057037 27345298.0 320.542389 37745.0 360.083008 103423.0 378.129883 99479.0 397.356506 12687.0 417.948059 49788.0 419.170563 19194.0 420.177246 45548000.0 422.420105 50687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103454 PEPMASS=442.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-{[bis(methylethyl)amino]methyl}-7-hydroxy-3-phenyl-2-(trifluoromethyl)chrome n-4-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)N(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12)C(C)C INCHI=InChI=1S/C23H24F3NO3/c1-13(2)27(14(3)4)12-17-18(28)11-10-16-20(29)19(15-8-6-5-7-9-15)22(23(24,25)26)30-21(16)17/h5-11,13-14,28H,12H2,1-4H3 INCHIAUX=BUONPAHZRQWHPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103454 SCANS=1020 60.82312 2622.0 66.025574 2741.0 73.034599 3250.0 82.40284 3849.0 85.236198 2884.0 92.381592 3257.0 112.946739 2816.0 185.402252 2966.0 218.486542 3322.0 260.935638 4736.0 309.550568 3173.0 328.487732 3440.0 341.039246 5961409.0 359.049774 81620.0 382.065582 99704.0 442.159393 563610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103455 PEPMASS=418.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-{[bis(methylethyl)amino]methyl}-7-hydroxy-3-phenyl-2-(trifluoromethyl)chrome n-4-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)N(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12)C(C)C INCHI=InChI=1S/C23H24F3NO3/c1-13(2)27(14(3)4)12-17-18(28)11-10-16-20(29)19(15-8-6-5-7-9-15)22(23(24,25)26)30-21(16)17/h5-11,13-14,28H,12H2,1-4H3 INCHIAUX=BUONPAHZRQWHPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103455 SCANS=1021 78.171806 3335.0 104.297943 5393.0 136.016434 13243.0 214.606934 3120.0 220.651871 3276.0 221.06044 3624.0 234.442795 3012.0 249.055542 186880.0 249.084518 6242.0 252.039658 5085.0 255.000519 3069.0 261.053436 23009.0 265.0466 5287.0 274.061127 20794.0 278.039124 4882.0 289.047852 28253.0 297.038757 6770.0 298.047241 11647.0 303.84375 4342.0 305.043091 6253.0 317.042175 88912.0 317.08194 3386.0 318.050446 295426.0 319.059662 30139.0 322.046051 20986.0 322.389099 3552.0 332.053986 133703.0 350.04068 1377446.0 354.094177 21444.0 360.081543 3569.0 376.115906 12319.0 394.86853 3893.0 418.163574 4996164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103456 PEPMASS=250.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3,5-triprop-2-enyl-1,3,5-triazaperhydroine-2,4,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O INCHI=InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2 INCHIAUX=KOMNUTZXSVSERR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103456 SCANS=1022 51.023548 3732.0 53.002579 57857.0 53.03896 18365.0 53.99786 6240.0 55.05468 5597.0 56.01347 66790.0 56.04995 18715.0 58.06551 174621.0 58.068779 6375.0 65.038834 40736.0 66.046761 16807.0 67.054543 4316.0 68.049667 28641.0 69.033653 3493.0 69.992607 96100.0 70.028778 3723.0 70.065491 16208.0 75.494926 3038.0 79.054382 1244845.0 80.881531 4139.0 81.07 5107162.0 81.258728 3798.0 82.028801 287561.0 84.038513 5567.0 84.044441 426889.0 87.018944 653661.0 92.382004 3651.0 95.049004 4577.0 96.044128 20058.0 96.080711 60789.0 99.01873 199608.0 102.054283 5193.0 122.059219 4057.0 124.075394 43346.0 125.034187 76143.0 127.049873 506297.0 127.680733 3111.0 130.024429 503153.0 139.050125 38290.0 142.024109 16259.0 151.75531 3128.0 165.065292 23220.0 168.040054 4082.0 170.055573 1539444.0 196.071243 5219.0 200.065811 26407.0 208.071014 282801.0 208.942459 3699.0 210.085571 14190.0 226.920624 6022.0 226.953766 11178.0 249.967667 3801.0 250.117767 254937.0 250.176559 5949.0 252.232971 3293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103457 PEPMASS=272.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3,5-triprop-2-enyl-1,3,5-triazaperhydroine-2,4,6-trione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O INCHI=InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2 INCHIAUX=KOMNUTZXSVSERR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103457 SCANS=1023 50.253979 2420.0 61.179039 2169.0 77.439301 2361.0 86.858353 2236.0 88.345947 2647.0 101.349152 2566.0 104.966583 2158.0 136.779724 2081.0 137.772675 2475.0 143.072586 3766.0 144.080414 912194.0 154.229904 2201.0 169.232285 2513.0 211.101501 4037.0 243.112564 5438.0 248.899414 3127.0 254.127884 164864.0 255.11171 9797.0 272.100067 37113.0 272.137665 28549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103458 PEPMASS=388.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(F)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C24H18FNO3/c1-2-28-19-13-9-17(10-14-19)23(27)20(15-16-7-11-18(25)12-8-16)24-26-21-5-3-4-6-22(21)29-24/h3-15H,2H2,1H3/b20-15+ INCHIAUX=AVJLGYYQROZYTL-HMMYKYKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103458 SCANS=1024 57.05859 127754.0 72.886414 144830.0 74.868134 128370.0 103.351463 115438.0 103.670433 117106.0 104.199821 112471.0 104.27298 119506.0 115.553833 119971.0 149.059937 922832.0 173.075943 283241.0 183.060379 828909.0 188.661469 143490.0 190.06485 299190.0 200.064682 143807.0 201.070847 7053125.0 210.071106 2784916.0 211.066895 157811.0 229.074936 138130.0 229.102051 29239352.0 238.065903 168750544.0 240.102142 151591.0 256.076447 88358824.0 264.065796 191997.0 266.06073 41021464.0 279.091248 837175.0 284.071259 172983360.0 285.075562 128516.0 286.07608 290106.0 292.096191 700277.0 342.092224 212105.0 359.094055 212167.0 388.133545 276467488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103459 PEPMASS=410.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(F)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C24H18FNO3/c1-2-28-19-13-9-17(10-14-19)23(27)20(15-16-7-11-18(25)12-8-16)24-26-21-5-3-4-6-22(21)29-24/h3-15H,2H2,1H3/b20-15+ INCHIAUX=AVJLGYYQROZYTL-HMMYKYKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103459 SCANS=1025 73.944778 43563.0 76.020523 50952.0 91.231567 48732.0 92.367889 46648.0 100.185226 48258.0 113.434357 47772.0 136.199493 59456.0 147.005905 50344.0 157.961212 48823.0 179.656219 57638.0 208.944473 64920.0 208.961823 81998.0 381.076477 119563.0 394.084381 54885.0 407.985046 59604.0 409.109802 72264.0 410.11557 173233696.0 428.127045 414619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103460 PEPMASS=336.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103460 SCANS=1026 69.070358 126617.0 72.241432 6788.0 74.4245 4770.0 84.081093 342292.0 84.086807 11756.0 85.362511 5813.0 86.096718 13456282.0 105.032921 5658.0 149.023254 154748.0 167.034302 156365.0 176.229126 5608.0 185.223206 4962.0 195.0793 33152.0 223.075424 209357.0 244.553741 5572.0 250.064377 8318.0 251.070114 11485690.0 253.085968 22520.0 335.152832 17537.0 336.158997 21694060.0 352.943878 9773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103461 PEPMASS=336.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103461 SCANS=1027 63.419029 12255.0 63.841949 10339.0 66.738289 10293.0 69.070267 300460.0 72.241364 26092.0 84.081039 802378.0 85.889641 16414.0 86.096657 33114952.0 86.364357 11494.0 92.372131 18803.0 104.282516 13041.0 110.5009 10618.0 118.645683 13957.0 121.221291 9713.0 130.446899 11268.0 149.023071 470719.0 167.034119 156128.0 195.080566 63390.0 212.291428 21417.0 223.052948 12944.0 223.07547 449679.0 251.069977 29869018.0 253.084839 67638.0 334.566528 22840.0 335.153351 44737.0 336.158936 70335792.0 337.763519 23416.0 352.948029 32148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103462 PEPMASS=358.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103462 SCANS=1028 54.591068 3122.0 60.502411 2959.0 92.383263 3309.0 136.211334 3815.0 168.205856 3533.0 209.146133 14267.0 273.052185 10031607.0 287.560333 3433.0 291.062439 110048.0 314.078461 88337.0 358.141113 1681037.0 376.148834 6027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103463 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103463 SCANS=1029 60.504101 2605.0 60.54388 3107.0 65.32048 2940.0 73.961143 4905.0 85.366447 2660.0 92.317047 2806.0 92.387604 3487.0 117.337982 2705.0 118.666054 3251.0 129.974762 4095.0 134.428848 3364.0 171.64122 3000.0 241.512695 3188.0 249.05542 13920.0 250.063278 300802.0 251.07106 65506.0 282.053253 1059492.0 296.44693 3315.0 314.967651 3447.0 333.335693 3428.0 334.144989 5917338.0 335.750763 4643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103464 PEPMASS=358.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103464 SCANS=1030 52.0378 2832.0 58.689659 2597.0 69.822662 2468.0 71.326599 3053.0 84.595238 3054.0 214.151596 2675.0 273.052002 4498705.0 291.062866 30229.0 300.441345 2899.0 314.0784 81633.0 358.141022 775960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103465 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103465 SCANS=1031 50.75766 2430.0 61.987831 5817.0 82.404221 2841.0 92.387932 4085.0 129.976013 16200.0 163.412811 2364.0 197.962769 3379.0 206.577789 2773.0 231.724564 2799.0 250.063721 77949.0 251.071777 21722.0 263.734894 3174.0 272.861328 2568.0 282.053467 337408.0 334.145325 2288181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103466 PEPMASS=383.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C1CCCN1c1nc(-c2ccc(F)cc2)cs1 INCHI=InChI=1S/C21H19FN2O2S/c22-17-10-8-16(9-11-17)18-14-27-21(23-18)24-12-4-7-19(24)20(25)26-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2 INCHIAUX=FSDGTYAXLWTVMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103466 SCANS=1032 64.222672 3341.0 65.039078 51393.0 70.06546 6363.0 91.054451 3438923.0 96.57515 3098.0 120.633133 3145.0 132.08107 4336.0 133.251358 3382.0 138.381042 3414.0 162.880142 3176.0 164.888519 3674.0 172.367767 3031.0 193.035675 45294.0 194.843567 3373.0 205.03569 102144.0 206.043396 174986.0 212.959808 3251.0 220.046555 70561.0 245.054077 38575.0 247.069809 219033.0 248.077362 56237.0 275.065033 4596.0 280.067047 103329.0 291.060425 44294.0 292.0672 25573.0 337.117188 45859.0 344.030914 5277.0 383.122253 5164891.0 385.084015 4010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103467 PEPMASS=405.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C1CCCN1c1nc(-c2ccc(F)cc2)cs1 INCHI=InChI=1S/C21H19FN2O2S/c22-17-10-8-16(9-11-17)18-14-27-21(23-18)24-12-4-7-19(24)20(25)26-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2 INCHIAUX=FSDGTYAXLWTVMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103467 SCANS=1033 64.977798 4508.0 71.212471 2720.0 78.965492 2670.0 80.947937 2929.0 91.054153 8010.0 118.65107 3532.0 158.151016 2877.0 242.028351 12503.0 267.215271 3569.0 269.049896 9440.0 270.060455 2810.0 324.905304 2847.0 387.097015 4635.0 403.00235 3704.0 405.104156 3833338.0 407.224335 3233.0 416.22757 3092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103468 PEPMASS=251.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',6-Dimethylflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1 INCHI=InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 INCHIAUX=JAFAHOKDGKCLNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103468 SCANS=1034 66.276222 3113.0 66.737587 5050.0 79.054497 3523.0 79.295776 3646.0 86.286163 3910.0 91.054733 7141.0 93.170197 3366.0 98.98407 55463.0 105.03344 20362.0 109.064491 6077.0 115.054314 8347.0 117.069862 19700.0 118.275101 3431.0 118.644974 4200.0 133.969604 4201.0 135.033264 4985.0 135.044159 103072.0 136.03241 3214.0 143.049118 33853.0 153.054825 8692.0 165.06955 4563.0 174.990997 6667.0 178.077286 7143.0 179.086334 5175.0 180.092819 18730.0 191.085434 5420.0 192.092545 31260.0 195.115677 14362.0 208.088211 6962.0 209.944107 4989.0 221.096512 21608.0 223.110107 6598.0 233.095108 5368.0 236.083527 32639.0 250.098785 20851.0 251.106415 19614052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103469 PEPMASS=251.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',6-Dimethylflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1 INCHI=InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 INCHIAUX=JAFAHOKDGKCLNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103469 SCANS=1035 51.140759 2742.0 59.28849 2810.0 73.936707 3852.0 82.11068 2650.0 91.054329 3758.0 98.984238 24613.0 109.064583 3765.0 117.069206 7248.0 135.044098 47809.0 143.049301 15396.0 153.055176 4818.0 173.516464 3693.0 180.092926 6250.0 192.092148 16008.0 195.117798 5138.0 208.088257 6962.0 227.953125 3456.0 236.082886 20088.0 250.075775 4688.0 250.100739 12382.0 251.106415 10557829.0 252.139862 11298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103470 PEPMASS=273.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',6-Dimethylflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1 INCHI=InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 INCHIAUX=JAFAHOKDGKCLNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103470 SCANS=1036 72.053741 2336.0 125.8368 2400.0 134.448898 2196.0 154.984589 3139.0 155.97377 4404.0 155.987289 2114.0 238.449554 24165.0 238.947998 3309.0 250.759308 2261.0 273.088348 406041.0 273.163544 47108.0 291.098755 15285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103471 PEPMASS=273.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',6-Dimethylflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1 INCHI=InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 INCHIAUX=JAFAHOKDGKCLNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103471 SCANS=1037 50.421162 2081.0 53.689781 1848.0 56.598759 2215.0 73.346184 2091.0 84.95961 3179.0 104.271263 2275.0 105.392273 2195.0 118.638443 2550.0 155.974258 2671.0 164.111954 2844.0 177.897049 2740.0 220.691574 2290.0 229.442245 3125.0 238.448746 14894.0 273.088135 678677.0 291.099152 21749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103472 PEPMASS=147.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,6-Dimethylbenzimidazole CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc[nH]c2cc1C INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103472 SCANS=1038 59.03104 1193257.0 59.456551 1061395.0 63.627991 1173017.0 69.079437 1090686.0 74.870239 1085993.0 98.531616 1043097.0 120.081047 4559397.0 130.156204 1061857.0 131.060394 5469538.0 132.068405 19305104.0 136.236771 1370823.0 145.075653 2549485.0 147.091675 974116736.0 147.554855 1357568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103473 PEPMASS=145.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,6-Dimethylbenzimidazole CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc[nH]c2cc1C INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103473 SCANS=1039 52.949551 2234.0 55.173908 2281.0 57.794361 2119.0 66.393494 2134.0 68.164482 2116.0 70.665749 2141.0 76.770943 2479.0 77.358932 1890.0 79.878517 2005.0 82.421227 2330.0 92.403168 2740.0 101.060654 4393.0 114.837311 2121.0 143.062088 2704.0 144.070114 1948.0 145.077225 654406.0 159.363327 1848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103474 PEPMASS=192.097 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=FQFJIJMMCVBRBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103474 SCANS=1040 51.023529 11151.0 52.031479 8772.0 55.01836 25360.0 61.011051 149057.0 61.014359 6818.0 62.0187 8027.0 64.689247 5985.0 65.035004 12686.0 65.038902 333668.0 67.054573 212786.0 70.958267 8247.0 77.039139 23036.0 78.046387 67900.0 81.033882 12828.0 90.046623 8677.0 91.054283 3657877.0 92.050522 17704.0 92.057518 166239.0 93.069923 3038541.0 94.073174 143836.0 95.049217 79446.0 103.055161 7332.0 105.034042 7018.0 105.044548 10422.0 106.041161 759743.0 107.049568 175267.0 109.064682 872875.0 110.068031 30423.0 119.060333 3129977.0 120.064056 151268.0 120.722267 19197.0 121.064651 21283022.0 121.408943 19707.0 121.418221 9760.0 122.067886 1012842.0 124.051743 583553.0 125.055191 13647.0 131.060028 100170.0 131.56189 9061.0 132.068054 2901703.0 133.071304 141747.0 138.068542 12472.0 144.068436 9867.0 145.075867 8330779.0 146.079544 451585.0 150.95079 299945.0 168.961517 141547.0 176.083206 18961.0 191.592072 9781.0 192.096634 4372369.0 192.598145 826100.0 208.763184 22437.0 212.610809 14012.0 213.110291 7143.0 219.091583 140923.0 221.106873 683424.0 222.110992 100049.0 223.086243 27878.0 223.12236 81121.0 233.106918 440828.0 234.114166 234093.0 235.117661 11893.0 237.101654 26196.0 251.117355 165614.0 252.124908 226295.0 252.154495 8001.0 253.099823 5870.0 253.12851 34938.0 262.030457 9600.0 262.121429 33104.0 263.12854 17685620.0 264.1315 2146885.0 264.234619 10058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103475 PEPMASS=383.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=FQFJIJMMCVBRBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103475 SCANS=1041 69.551323 4943.0 79.010139 5559.0 91.054077 12972.0 92.360222 6642.0 93.069618 28169.0 95.78598 22737.0 95.804947 25746.0 98.162354 5125.0 106.040802 5345.0 106.148613 5478.0 118.629784 5515.0 119.060249 773093.0 121.064636 443595.0 121.07386 6677.0 131.060318 45676.0 132.056976 10629.0 132.067978 280523.0 132.079071 10303.0 132.631699 5272.0 133.076141 76783.0 141.345032 5175.0 144.068161 113632.0 145.075882 107942.0 146.083359 9817.0 157.061768 10692.0 157.075745 264683.0 159.054993 65268.0 219.09137 198894.0 221.106873 418835.0 222.113998 34702.0 223.087265 9772.0 223.122253 51689.0 233.106857 428586.0 234.090729 10064.0 234.115051 134338.0 235.086456 12751.0 237.101929 153089.0 249.100876 7997.0 250.109909 46580.0 251.117462 510739.0 252.124466 107865.0 253.133469 12262.0 261.112915 2528811.0 262.120819 4599671.0 265.132935 6643164.0 275.129364 11465.0 351.158142 107357.0 368.163147 23501.0 381.202637 10784.0 381.262817 30512.0 382.180481 45482.0 383.185822 41437724.0 385.123749 32353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103476 PEPMASS=381.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=FQFJIJMMCVBRBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103476 SCANS=1042 57.10157 3549.0 61.603809 3358.0 82.682587 3716.0 85.121201 3592.0 104.284737 3937.0 106.04258 37963.0 106.79348 3769.0 107.050728 5336.0 117.045837 125418.0 130.053864 36461.0 131.0616 1401356.0 133.041565 4009.0 138.03215 17537.0 143.061478 7826.0 145.040894 906852.0 162.043686 70115.0 163.051498 355935.0 174.955994 7661.0 175.051361 8176.0 185.399231 4224.0 207.89798 15110.0 217.076843 128129.0 231.092361 18032.0 233.072906 14493.0 234.079758 18624.0 235.087753 256528.0 249.103409 364953.0 259.098999 1845384.0 260.106171 38484.0 261.066193 4727.0 263.120422 8507.0 273.115082 61825.0 275.129486 53418.0 292.097168 92632.0 303.442047 4117.0 312.911499 4661.0 349.145935 266779.0 380.163574 14572.0 381.172485 12602030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103477 PEPMASS=417.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=FQFJIJMMCVBRBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103477 SCANS=1043 54.500679 2667.0 57.7365 3009.0 60.53775 2565.0 92.375313 3425.0 117.045708 9965.0 131.061462 58324.0 136.201385 3480.0 145.040894 65478.0 163.051376 24274.0 224.409317 2457.0 235.088486 13188.0 249.103775 16373.0 259.098938 69215.0 274.889282 3191.0 292.095459 4391.0 317.187958 2577.0 333.207062 3346.0 334.025543 2459.0 349.146698 13992.0 381.172577 1204774.0 417.148468 4733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103478 PEPMASS=277.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[d]1,3-dioxolan-5-yl-N-(4,5-dimethyl(1,3-thiazol-2-yl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(N=C(O)c2ccc3c(c2)OCO3)sc1C INCHI=InChI=1S/C13H12N2O3S/c1-7-8(2)19-13(14-7)15-12(16)9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3,(H,14,15,16) INCHIAUX=YXOMAJLINPGXEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103478 SCANS=1044 55.018311 5887.0 55.520061 4906.0 57.872452 4702.0 62.015999 4357.0 63.023651 10232.0 64.109589 4281.0 65.038757 49111.0 68.997467 45851.0 69.00103 4693.0 74.852226 3930.0 91.01825 6766.0 95.013107 38782.0 121.029022 11534.0 130.032181 126075.0 135.689392 5017.0 148.041092 5193.0 149.023346 21041258.0 155.027405 401598.0 211.41954 6930.0 212.945084 9314.0 259.053314 1071513.0 277.063873 21180496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103479 PEPMASS=299.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[d]1,3-dioxolan-5-yl-N-(4,5-dimethyl(1,3-thiazol-2-yl))carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(N=C(O)c2ccc3c(c2)OCO3)sc1C INCHI=InChI=1S/C13H12N2O3S/c1-7-8(2)19-13(14-7)15-12(16)9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3,(H,14,15,16) INCHIAUX=YXOMAJLINPGXEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103479 SCANS=1045 63.27948 2096.0 72.38652 2202.0 78.08828 2678.0 82.40094 3145.0 122.546532 2653.0 124.177467 2631.0 200.823868 2580.0 229.697311 2780.0 281.189178 2569.0 299.045837 2397133.0 317.058044 3251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103480 PEPMASS=275.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[d]1,3-dioxolan-5-yl-N-(4,5-dimethyl(1,3-thiazol-2-yl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(N=C(O)c2ccc3c(c2)OCO3)sc1C INCHI=InChI=1S/C13H12N2O3S/c1-7-8(2)19-13(14-7)15-12(16)9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3,(H,14,15,16) INCHIAUX=YXOMAJLINPGXEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103480 SCANS=1046 54.09333 2102.0 59.827549 2474.0 73.957123 2196.0 92.995644 11973.0 93.034264 11020.0 121.02877 3488.0 126.025597 2711.0 127.033287 4448.0 157.972015 2261.0 158.986877 2670.0 161.035095 16568.0 166.938538 2125.0 189.030319 182243.0 206.897369 19681.0 254.986359 88610.0 267.704498 2233.0 274.975922 19063.0 274.993744 22063.0 275.049561 561485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103481 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103481 SCANS=1047 69.89006 9748.0 76.3004 4061.0 82.400673 4616.0 82.799889 3666.0 92.735443 4166.0 141.019348 4357.0 220.074097 7862.0 221.082031 95531.0 222.090698 69748.0 248.070068 22266.0 248.534637 10674.0 264.958679 7483.0 266.081055 12283793.0 267.210327 9178.0 292.808411 28059.0 293.103943 17988.0 294.112213 25091606.0 295.426086 25335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103482 PEPMASS=292.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103482 SCANS=1048 65.347839 3432.0 75.935059 3016.0 82.41111 4232.0 82.572578 2530.0 87.92527 3394.0 89.660141 2727.0 103.920189 4719.0 145.066116 23980.0 188.070267 3495.0 193.734283 2851.0 213.138947 4276.0 219.070221 14388.0 220.076767 767596.0 221.539581 2888.0 222.056183 63209.0 223.064102 4588.0 227.059479 6837.0 264.066589 607902.0 291.740967 5023.0 292.098175 5086373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103483 PEPMASS=587.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103483 SCANS=1049 50.138222 3104.0 82.408417 3589.0 104.294472 3125.0 130.077087 3270.0 157.996323 3013.0 171.230927 3070.0 209.851685 5070.0 221.084305 5193.0 245.832825 2934.0 266.080963 552819.0 292.906799 2993.0 294.112274 2570832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103484 PEPMASS=585.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103484 SCANS=1050 69.181534 3620.0 73.972282 2991.0 82.418381 3412.0 104.314903 2954.0 116.580017 3128.0 131.208694 2887.0 142.78978 2713.0 161.068954 3703.0 219.070862 3960.0 220.076492 102201.0 222.055374 6055.0 264.066498 136330.0 270.86026 3036.0 292.097961 2021930.0 303.237335 3493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103485 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103485 SCANS=1051 66.740334 2587.0 72.808022 2513.0 88.863808 2574.0 132.36026 2315.0 138.153976 2558.0 151.480133 2733.0 266.081055 530148.0 273.456116 2212.0 294.112305 1577140.0 297.774689 2363.0 306.702087 2940.0 338.520081 2867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103486 PEPMASS=292.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103486 SCANS=1052 79.957062 13348.0 82.403236 2758.0 103.91983 2831.0 108.181442 2683.0 220.076813 163547.0 222.056259 12958.0 263.888397 11308.0 264.066772 117098.0 264.099152 3634.0 292.098114 1133225.0 292.166901 106962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103487 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-(8,8-dimethyl-7,8,9-trihydro-2H,3H-1,4-dioxano[5,6-g]isoquinolin-6-yli dene)acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=C1NC(C)(C)Cc2cc3c(cc21)OCCO3 INCHI=InChI=1S/C17H21NO4/c1-4-20-16(19)9-13-12-8-15-14(21-5-6-22-15)7-11(12)10-17(2,3)18-13/h7-9,18H,4-6,10H2,1-3H3/b13-9- INCHIAUX=OWMCAYUFQXEJGA-LCYFTJDESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103487 SCANS=1053 63.236649 129904.0 80.546448 150385.0 84.044121 225043.0 104.294662 203213.0 118.664963 197154.0 149.059357 1245044.0 174.054443 816763.0 187.074997 370940.0 188.070709 776198.0 191.10585 2698348.0 200.083221 1326874.0 202.08696 274968.0 203.106033 851693.0 213.090363 15146472.0 215.106674 10895841.0 216.066452 250512.0 216.10112 7082322.0 218.08049 1074521.0 230.116974 6984858.0 231.127411 813024.0 232.132187 3599026.0 233.069275 201925.0 234.075836 186214.0 240.103302 231651.0 241.083191 1252971.0 258.111755 76222096.0 261.098083 294219.0 276.122223 90616520.0 288.123444 848320.0 302.761627 232151.0 304.15332 759558464.0 320.905548 185343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103488 PEPMASS=326.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-(8,8-dimethyl-7,8,9-trihydro-2H,3H-1,4-dioxano[5,6-g]isoquinolin-6-yli dene)acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=C1NC(C)(C)Cc2cc3c(cc21)OCCO3 INCHI=InChI=1S/C17H21NO4/c1-4-20-16(19)9-13-12-8-15-14(21-5-6-22-15)7-11(12)10-17(2,3)18-13/h7-9,18H,4-6,10H2,1-3H3/b13-9- INCHIAUX=OWMCAYUFQXEJGA-LCYFTJDESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103488 SCANS=1054 50.33585 2359.0 54.678131 3079.0 64.491837 2245.0 65.140823 2099.0 82.411758 2414.0 97.732964 2544.0 104.302132 2375.0 199.317993 2504.0 211.276978 3111.0 298.104736 5141.0 311.48468 4583.0 311.985565 3043.0 326.135437 832264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103489 PEPMASS=184.1 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=GAODIMGJPXDDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103489 SCANS=1055 50.015961 4464.0 51.02354 5719.0 55.149609 4502.0 65.038933 6021.0 68.47171 4193.0 72.937286 8162.0 77.038727 9270.0 77.556541 3697.0 78.046951 6530.0 79.054527 289644.0 80.057854 7408.0 95.0494 8499.0 101.949638 19445.0 103.054153 149263.0 104.789383 6281.0 105.069878 18558972.0 105.351509 16946.0 106.073082 953062.0 107.06012 20346.0 113.963562 16992.0 114.966873 5301.0 118.628777 4863.0 119.060364 1769710.0 119.96032 7550.0 120.056122 5107.0 120.063873 79546.0 131.060287 96518.0 131.069397 6483.0 131.563782 8169.0 132.068176 2059490.0 133.07135 97704.0 144.068695 21890.0 145.075958 5831008.0 146.079773 312839.0 160.972137 7546.0 161.001862 160573.0 184.099365 1814761.0 184.600937 333357.0 184.619659 8104.0 204.611816 7828.0 208.09877 15775.0 221.107529 25046.0 235.094482 8057.0 235.122604 600336.0 236.13031 838282.0 237.133926 93067.0 262.119476 9826.0 263.128754 11041921.0 264.131744 1301139.0 268.120789 30636.0 289.561737 4575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103490 PEPMASS=367.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=GAODIMGJPXDDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103490 SCANS=1056 58.201721 4676.0 66.135048 4861.0 74.905441 8584.0 74.909866 6796.0 77.009064 6246.0 77.867126 6036.0 79.880287 5223.0 82.387711 6223.0 83.410347 5397.0 91.80587 30122.0 92.362091 6709.0 105.069794 94857.0 119.060333 1145265.0 124.191177 4887.0 131.060318 87333.0 132.067993 141374.0 133.07576 117306.0 144.067963 115984.0 145.075867 172597.0 157.076065 179034.0 159.055191 87837.0 211.886932 7459.0 220.098633 35042.0 221.106766 8992.0 235.122452 671527.0 236.130447 609286.0 237.138153 26804.0 249.138306 7902337.0 261.086243 33942.0 261.113007 1626652.0 262.120941 4930412.0 263.129059 12340.0 344.014771 45465.0 352.16748 28459.0 361.021423 24147.0 362.024872 135815.0 365.375854 10635.0 366.184662 28134.0 367.191132 37580876.0 369.021332 9500.0 380.035889 9281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103491 PEPMASS=365.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=GAODIMGJPXDDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103491 SCANS=1057 52.248459 3554.0 64.176804 3607.0 75.399208 3254.0 82.402618 4302.0 87.195992 2994.0 107.061348 4486.0 117.045937 43981.0 130.053635 16811.0 131.061569 196663.0 133.077103 31668.0 145.040955 76212.0 162.043427 42105.0 163.052322 23300.0 212.771088 5064.0 233.108658 612369.0 247.123642 40924.0 259.099091 1375084.0 260.106934 47856.0 292.096497 105730.0 328.272247 3885.0 363.356232 6183.0 365.177551 9534394.0 367.011963 4730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103492 PEPMASS=401.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=GAODIMGJPXDDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103492 SCANS=1058 64.768532 2710.0 82.394341 2681.0 104.283852 3144.0 105.07988 2844.0 108.360298 2618.0 112.985397 4420.0 127.670708 2803.0 131.061966 2587.0 152.201721 2468.0 157.962738 3041.0 182.956467 2547.0 215.134659 2995.0 233.108917 22148.0 259.098602 34067.0 287.04599 4719.0 292.097443 4495.0 364.847992 3615.0 365.177399 1111585.0 400.837616 3671.0 401.007996 12157.0 774.146118 2598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103493 PEPMASS=374.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(7S)-14-((hydroxyimino)ethyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadec-13-en-5-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=NO)C4(C)CCC32)C1 INCHI=InChI=1S/C23H35NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,16-18,20-21,26H,5-6,8-13H2,1-4H3/b24-14-/t16-,17?,18?,20?,21?,22?,23?/m0/s1 INCHIAUX=RXZQACCASWKYSX-UMSCKUSXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103493 SCANS=1059 54.419628 3336.0 55.05468 4178.0 60.044788 41848.0 67.054588 62999.0 69.070053 22499.0 70.065277 21390.0 74.060173 28877.0 79.054466 139284.0 81.064873 7244.0 81.070068 170892.0 81.075493 5959.0 82.065361 3879.0 83.085457 16126.0 84.044563 19372.0 84.080948 166154.0 86.060303 33566.0 90.976723 4354.0 91.054359 63089.0 93.069893 142250.0 94.065063 3885.0 95.085457 105590.0 96.080627 16769.0 97.100792 4211.0 98.096268 4816.0 100.075691 80042.0 105.061867 6182.0 105.069748 145601.0 107.085388 544003.0 108.080467 14468.0 109.101051 74447.0 110.09626 5882.0 112.075493 48424.0 114.091003 6861.0 115.054047 3618.0 117.069809 24743.0 119.085403 345425.0 120.080643 6369.0 121.100906 119693.0 122.09623 4276.0 123.077904 3951.0 123.116722 21347.0 124.075394 46513.0 126.090927 33911.0 131.085205 65945.0 133.101013 155723.0 134.096375 8390.0 135.104797 7169.0 135.116348 90860.0 136.112091 29736.0 138.09111 24018.0 143.085281 22028.0 145.088318 7895.0 145.100952 177800.0 146.095734 3836.0 147.116486 202428.0 148.111969 15333.0 149.120087 9576.0 149.132217 117850.0 150.090729 5736.0 152.106857 14719.0 154.122574 4376.0 157.101212 47046.0 159.104462 4229.0 159.116592 162862.0 161.132233 472039.0 162.127563 7793.0 163.148529 5888.0 164.106369 16647.0 166.121948 17633.0 169.100906 6492.0 171.116348 80530.0 173.116425 6774.0 173.132324 145588.0 174.125626 4268.0 174.140717 14946.0 175.147949 66311.0 176.143204 5204.0 178.122223 37354.0 180.137802 16362.0 183.116379 5100.0 185.131744 72921.0 187.147964 99089.0 188.143433 16240.0 189.149841 13394.0 190.122162 7538.0 190.157898 4564.0 191.166901 18559.0 192.138611 39731.0 194.153793 19169.0 197.133026 6510.0 199.147659 62446.0 201.165726 6462.0 202.159637 7371.0 203.166855 6790.0 204.138443 8501.0 204.174774 5894.0 206.153336 68977.0 208.170471 4201.0 211.14772 17548.0 213.164093 31294.0 215.179993 29566.0 218.154434 27186.0 220.169144 86334.0 225.163101 20490.0 227.178848 23008.0 229.024475 3935.0 231.845322 3653.0 232.169144 8147.0 234.185272 6307.0 239.180435 15141.0 241.194168 18814.0 253.195663 7061.0 255.21022 237856.0 268.205841 6685.0 272.201141 5745.0 279.209045 4129.0 281.225464 80533.0 282.226349 18683.0 286.215973 114672.0 296.238464 41002.0 297.245819 35482.0 300.198975 5593.0 314.246857 526808.0 315.22995 22426.0 328.226746 6382.0 329.235199 6750.0 332.222809 6497.0 341.24704 58418.0 342.241547 65460.0 346.237 141292.0 356.256714 24852.0 357.265259 124921.0 372.407471 19427.0 374.267975 11745283.0 376.147369 8793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103494 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-3-methyl-4-phenylpyrazolyl 3,5-dimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)n2nc(C)c(-c3ccccc3)c2N)c1 INCHI=InChI=1S/C19H19N3O3/c1-12-17(13-7-5-4-6-8-13)18(20)22(21-12)19(23)14-9-15(24-2)11-16(10-14)25-3/h4-11H,20H2,1-3H3 INCHIAUX=YZXNSLJMRUVOJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103494 SCANS=1060 53.039181 3649.0 68.026016 3761.0 79.018379 3343.0 79.054398 11504.0 82.403343 2781.0 92.383812 3071.0 94.041382 4675.0 107.01329 4319.0 109.064751 22543.0 113.71611 3565.0 119.83165 3246.0 122.036163 110842.0 125.059563 24024.0 135.054474 4612.0 137.059448 42592.0 145.854828 2862.0 150.032013 3880.0 153.909775 3297.0 155.07016 691031.0 165.054611 6510318.0 178.085968 11707.0 189.054718 4302.0 223.15625 3018.0 231.06456 19197.0 338.149353 1439563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103495 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-3-methyl-4-phenylpyrazolyl 3,5-dimethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)n2nc(C)c(-c3ccccc3)c2N)c1 INCHI=InChI=1S/C19H19N3O3/c1-12-17(13-7-5-4-6-8-13)18(20)22(21-12)19(23)14-9-15(24-2)11-16(10-14)25-3/h4-11H,20H2,1-3H3 INCHIAUX=YZXNSLJMRUVOJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103495 SCANS=1061 52.61549 2321.0 53.507881 2422.0 92.368477 2413.0 104.283371 3035.0 117.580299 2367.0 118.073341 2646.0 118.650787 3126.0 126.407143 2493.0 136.208572 3334.0 174.675095 2418.0 212.833145 2542.0 238.494354 2605.0 336.888672 4019.0 359.11853 4450.0 360.131378 1479267.0 378.144165 3871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103496 PEPMASS=335.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-diethyl{3-methoxy-4-[(2-methyl(1,3-thiazol-4-yl))methoxy]phenyl}carboxamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCc2csc(C)n2)c(OC)c1 INCHI=InChI=1S/C17H22N2O3S/c1-5-19(6-2)17(20)13-7-8-15(16(9-13)21-4)22-10-14-11-23-12(3)18-14/h7-9,11H,5-6,10H2,1-4H3 INCHIAUX=NUUXBDNYONRYMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103496 SCANS=1062 50.885479 3661.0 59.96698 8791.0 60.541691 4153.0 61.010891 4503.0 66.745827 4615.0 70.995461 1117913.0 71.926353 4423.0 72.044838 493948.0 72.081177 17832.0 74.097 51385.0 80.064049 4453.0 84.984932 4051.0 92.382492 4613.0 93.199112 3633.0 100.075829 1931701.0 100.335716 3996.0 112.021637 8358003.0 112.3283 6100.0 113.029617 25200.0 123.043854 4841.0 123.054108 5249.0 130.032242 1731938.0 149.023331 20943.0 150.031586 7760.0 151.039062 283344.0 153.047928 56018.0 154.025986 23546.0 161.005508 9084.0 163.038849 44464.0 165.054962 7055.0 172.079758 7961.0 177.054428 8478.0 185.110458 96139.0 193.032059 86039.0 203.041458 4445.0 204.065994 18579.0 219.034561 42998.0 220.042801 32773.0 221.02681 48807.0 222.112305 95126.0 223.120438 19437.0 224.128494 47551.0 230.027298 4414.0 234.058212 49510.0 247.029633 348374.0 260.9646 5165.0 262.053192 8602966.0 335.142212 3993063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103497 PEPMASS=357.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-diethyl{3-methoxy-4-[(2-methyl(1,3-thiazol-4-yl))methoxy]phenyl}carboxamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCc2csc(C)n2)c(OC)c1 INCHI=InChI=1S/C17H22N2O3S/c1-5-19(6-2)17(20)13-7-8-15(16(9-13)21-4)22-10-14-11-23-12(3)18-14/h7-9,11H,5-6,10H2,1-4H3 INCHIAUX=NUUXBDNYONRYMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103497 SCANS=1063 65.639412 3096.0 70.889954 3043.0 73.378319 2833.0 92.389183 3318.0 92.915703 2853.0 138.029465 3520.0 149.263199 3298.0 173.020996 280110.0 206.410461 3305.0 220.935303 4200.0 230.079147 14078.0 244.094162 62881.0 245.102249 315918.0 257.049377 5224.0 269.011963 11686.0 284.035034 51987.0 286.12796 17109.0 288.922363 7494.0 333.85144 11911.0 336.123383 84645.0 336.624237 76574.0 337.125031 7536.0 339.132141 14094.0 355.39093 6885.0 357.124207 7439267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103498 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(5-(1,2,4-triazolyl)adamantanyl)carb oxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccc2c(c1)OCO2)C12CC3CC(C1)CC(n1cncn1)(C3)C2 INCHI=InChI=1S/C21H24N4O3/c26-19(23-9-14-1-2-17-18(4-14)28-13-27-17)20-5-15-3-16(6-20)8-21(7-15,10-20)25-12-22-11-24-25/h1-2,4,11-12,15-16H,3,5-10,13H2,(H,23,26) INCHIAUX=AXMBKMAQAXZRRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103498 SCANS=1064 51.023701 4373.0 58.8606 4502.0 69.917839 4294.0 75.786484 3211.0 77.038979 4639.0 79.054329 3366.0 91.054237 17698.0 94.132233 3624.0 105.070053 39169.0 133.101379 159966.0 134.059662 5478.0 135.044098 6357536.0 147.117081 17805.0 161.096069 66352.0 162.128922 4615.0 190.122589 278833.0 190.141998 9376.0 312.159149 4124803.0 339.035431 6325.0 379.277435 6177.0 381.191925 11813685.0 383.121918 6237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103499 PEPMASS=425.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(5-(1,2,4-triazolyl)adamantanyl)carb oxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccc2c(c1)OCO2)C12CC3CC(C1)CC(n1cncn1)(C3)C2 INCHI=InChI=1S/C21H24N4O3/c26-19(23-9-14-1-2-17-18(4-14)28-13-27-17)20-5-15-3-16(6-20)8-21(7-15,10-20)25-12-22-11-24-25/h1-2,4,11-12,15-16H,3,5-10,13H2,(H,23,26) INCHIAUX=AXMBKMAQAXZRRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103499 SCANS=1065 51.277901 2089.0 52.70348 2249.0 53.458321 2045.0 60.558659 2329.0 64.124908 2418.0 65.672783 2148.0 88.630859 2321.0 104.323517 2527.0 107.817734 2454.0 108.081543 2452.0 110.060677 2364.0 133.012436 2500.0 136.256226 3444.0 153.949402 2454.0 158.023712 2436.0 192.77919 2710.0 204.496231 2361.0 356.829803 3538.0 379.177521 241805.0 413.341766 2394.0 425.181885 69162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103500 PEPMASS=415.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(5-(1,2,4-triazolyl)adamantanyl)carb oxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccc2c(c1)OCO2)C12CC3CC(C1)CC(n1cncn1)(C3)C2 INCHI=InChI=1S/C21H24N4O3/c26-19(23-9-14-1-2-17-18(4-14)28-13-27-17)20-5-15-3-16(6-20)8-21(7-15,10-20)25-12-22-11-24-25/h1-2,4,11-12,15-16H,3,5-10,13H2,(H,23,26) INCHIAUX=AXMBKMAQAXZRRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103500 SCANS=1066 50.483299 2313.0 51.464069 2246.0 55.19751 1892.0 66.115837 2511.0 83.024849 153287.0 125.071922 54814.0 148.95665 5391.0 194.739746 2696.0 207.848801 2546.0 250.921524 2915.0 278.91507 36956.0 331.130035 11465.0 346.903473 12844.0 415.154205 372664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103501 PEPMASS=403.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(5-(1,2,4-triazolyl)adamantanyl)carb oxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccc2c(c1)OCO2)C12CC3CC(C1)CC(n1cncn1)(C3)C2 INCHI=InChI=1S/C21H24N4O3/c26-19(23-9-14-1-2-17-18(4-14)28-13-27-17)20-5-15-3-16(6-20)8-21(7-15,10-20)25-12-22-11-24-25/h1-2,4,11-12,15-16H,3,5-10,13H2,(H,23,26) INCHIAUX=AXMBKMAQAXZRRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103501 SCANS=1067 53.663731 2567.0 60.539471 2727.0 70.388847 2293.0 79.656853 2891.0 95.307159 2619.0 107.060501 5982.0 180.394089 2724.0 209.010605 11921.0 219.273926 2751.0 298.029724 2572.0 403.173553 1870498.0 421.183868 607158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103502 PEPMASS=349.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[6-(3,3-dimethyl-2-oxobutylthio)purin-9-yl]-3,3-dimethylbutan-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C(=O)CSc1ncnc2c1ncn2CC(=O)C(C)(C)C INCHI=InChI=1S/C17H24N4O2S/c1-16(2,3)11(22)7-21-10-20-13-14(21)18-9-19-15(13)24-8-12(23)17(4,5)6/h9-10H,7-8H2,1-6H3 INCHIAUX=OZTKRIOEWRDQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103502 SCANS=1068 53.002651 3642.0 57.070339 1031684.0 62.537891 2620.0 67.128639 2852.0 68.725067 2946.0 69.070061 4509.0 73.954933 2970.0 77.846512 3004.0 81.070236 27222.0 99.080307 35372.0 133.049652 4892.0 144.266235 3822.0 153.022919 6139.0 166.030838 4700.0 179.300156 4015.0 186.10199 14172.0 199.450363 3829.0 203.129288 6782.0 204.112335 6345.0 219.12381 27181.0 231.123184 39179.0 232.130676 24324.0 235.117828 5284.0 249.133957 31076.0 250.090042 8177.0 251.095642 1169084.0 259.116821 7329.0 263.095673 214614.0 264.103119 116414.0 265.111206 1166199.0 284.162842 4948.0 285.173248 4054.0 287.185303 19867.0 293.106659 14234.0 297.169952 82602.0 298.178925 17389.0 331.15744 61965.0 347.488342 6249.0 349.168488 8297542.0 350.857849 11745.0 350.905701 3987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103503 PEPMASS=371.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[6-(3,3-dimethyl-2-oxobutylthio)purin-9-yl]-3,3-dimethylbutan-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C(=O)CSc1ncnc2c1ncn2CC(=O)C(C)(C)C INCHI=InChI=1S/C17H24N4O2S/c1-16(2,3)11(22)7-21-10-20-13-14(21)18-9-19-15(13)24-8-12(23)17(4,5)6/h9-10H,7-8H2,1-6H3 INCHIAUX=OZTKRIOEWRDQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103503 SCANS=1069 53.87281 2502.0 56.656269 2597.0 59.29644 2778.0 68.679512 3236.0 88.437813 2670.0 92.378563 3281.0 114.781097 2815.0 136.208389 3602.0 139.08844 2847.0 241.105118 25210.0 286.085114 37338.0 369.310394 3005.0 371.150543 4432917.0 373.000977 3969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103504 PEPMASS=347.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[6-(3,3-dimethyl-2-oxobutylthio)purin-9-yl]-3,3-dimethylbutan-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C(=O)CSc1ncnc2c1ncn2CC(=O)C(C)(C)C INCHI=InChI=1S/C17H24N4O2S/c1-16(2,3)11(22)7-21-10-20-13-14(21)18-9-19-15(13)24-8-12(23)17(4,5)6/h9-10H,7-8H2,1-6H3 INCHIAUX=OZTKRIOEWRDQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103504 SCANS=1070 51.730141 2519.0 52.006001 2376.0 57.975399 3075.0 64.184883 2438.0 101.060173 3438.0 117.037552 9542.0 132.801559 2239.0 148.542297 2303.0 163.008484 185840.0 164.246338 2409.0 167.002686 4630.0 168.989166 3308.0 180.990295 2760.0 191.003235 15246.0 229.109497 23547.0 230.986298 14422.0 240.988495 2488.0 248.074509 5052.0 262.08905 34016.0 278.914246 4582.0 280.982574 14154.0 282.980652 4165.0 306.980621 8505.0 326.986298 5394.0 346.975861 100170.0 347.154541 413003.0 354.553101 2574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103505 PEPMASS=290.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1 INCHI=InChI=1S/C15H10F3N3/c16-15(17,18)10-4-3-5-11(8-10)21-14-12-6-1-2-7-13(12)19-9-20-14/h1-9H,(H,19,20,21) INCHIAUX=VCOMYMMMFREKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103505 SCANS=1071 51.773411 3022.0 89.558296 3120.0 104.724449 3530.0 129.044769 7571.0 145.015564 4584.0 145.026749 8584.0 156.055374 52923.0 220.087112 18782.0 230.070236 29000.0 234.042892 5013.0 250.077179 62601.0 262.070831 66263.0 269.07605 19843.0 270.083344 595912.0 273.063446 6076.0 288.821167 16598.0 289.080322 12766.0 290.089478 18102058.0 291.365936 14455.0 297.377258 4136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103506 PEPMASS=288.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1 INCHI=InChI=1S/C15H10F3N3/c16-15(17,18)10-4-3-5-11(8-10)21-14-12-6-1-2-7-13(12)19-9-20-14/h1-9H,(H,19,20,21) INCHIAUX=VCOMYMMMFREKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103506 SCANS=1072 56.207981 2887.0 66.141487 2733.0 68.995323 21559.0 81.364777 3307.0 87.20607 3197.0 115.61097 3008.0 117.045761 5471.0 160.038193 5113.0 218.072693 17461.0 228.056625 48470.0 233.059921 71992.0 246.068848 24647.0 247.054779 5887.0 248.06308 106176.0 251.050751 12631.0 261.06488 24866.0 268.069519 143244.0 279.045563 39230.0 286.060333 63752.0 287.068726 26436.0 287.724762 7079.0 288.075745 11147676.0 288.407532 11790.0 289.354462 3766.0 297.414307 3706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103507 PEPMASS=324.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1 INCHI=InChI=1S/C15H10F3N3/c16-15(17,18)10-4-3-5-11(8-10)21-14-12-6-1-2-7-13(12)19-9-20-14/h1-9H,(H,19,20,21) INCHIAUX=VCOMYMMMFREKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103507 SCANS=1073 62.421902 2739.0 66.749611 2374.0 70.904312 2411.0 73.962677 2577.0 97.089073 2188.0 100.825623 2358.0 104.299133 2633.0 184.336655 2517.0 268.070343 3436.0 288.075684 835250.0 327.77655 2342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103508 PEPMASS=289.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1 INCHI=InChI=1S/C15H10F3N3/c16-15(17,18)10-4-3-5-11(8-10)21-14-12-6-1-2-7-13(12)19-9-20-14/h1-9H,(H,19,20,21) INCHIAUX=VCOMYMMMFREKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103508 SCANS=1074 51.94899 1946.0 68.909981 2173.0 81.62886 2011.0 90.9767 28801.0 114.752121 2080.0 116.409477 2308.0 157.959793 2282.0 158.963867 2406.0 182.207123 2227.0 210.140396 4324.0 220.934448 18930.0 237.907104 3174.0 239.747253 2338.0 265.900909 3593.0 289.078552 10823.0 290.089447 137634.0 303.206604 3037.0 434.29422 2649.0 482.086548 2177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103509 PEPMASS=446.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(1,1,2,2,3,3,3-heptafluoropropyl)-2,3-dimethoxy-6,6-dimethyl-5,6,7-trihydro- 9H-1,2,4-triazolino[3,4-a]isoquinolin-8-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1=NNC(O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 INCHI=InChI=1S/C17H18F7N3O3/c1-13(2)7-8-5-10(29-3)11(30-4)6-9(8)12-25-26-17(28,27(12)13)15(20,21)14(18,19)16(22,23)24/h5-6,26,28H,7H2,1-4H3 INCHIAUX=KKNLJPNGKFIUCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103509 SCANS=1075 55.05471 4041.0 55.76918 3990.0 69.463402 4006.0 71.866653 3514.0 72.225517 3686.0 92.356163 4554.0 99.829659 3466.0 104.263206 5344.0 118.631523 3951.0 146.059952 4509.0 148.520432 3534.0 156.080414 5462.0 158.096283 7343.0 160.075607 4589.0 160.08873 7319.0 161.083908 5069.0 164.070633 5800.0 166.065338 4190.0 172.075714 18721.0 173.083023 79916.0 174.054108 6320.0 174.091263 23193.0 175.074905 6747.0 176.07045 392316.0 177.078705 4164.0 184.076324 14801.0 185.083511 50959.0 186.090179 26070.0 187.098984 75762.0 188.070618 15867.0 188.106979 28040.0 189.090195 43083.0 190.086563 22937.0 191.082367 34584.0 191.106445 367017.0 192.10199 13814.0 193.122498 18325.0 200.070282 13789.0 201.077148 93439.0 202.085312 165859.0 203.094589 125372.0 209.962921 5426.0 216.101746 408851.0 217.109894 539263.0 218.117661 727268.0 219.116394 35940.0 223.773132 3548.0 233.129044 7975.0 234.114426 6064.0 235.14415 24145.0 236.127701 116455.0 249.144836 3849.0 306.815826 3944.0 385.075653 5501.0 386.073639 5888.0 387.058899 28885.0 413.071899 8623.0 414.082184 5867.0 428.116272 16774.0 429.10376 522058.0 431.102936 14934.0 443.694458 15190.0 446.130371 9499594.0 448.58606 8556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103510 PEPMASS=444.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(1,1,2,2,3,3,3-heptafluoropropyl)-2,3-dimethoxy-6,6-dimethyl-5,6,7-trihydro- 9H-1,2,4-triazolino[3,4-a]isoquinolin-8-ol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1=NNC(O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 INCHI=InChI=1S/C17H18F7N3O3/c1-13(2)7-8-5-10(29-3)11(30-4)6-9(8)12-25-26-17(28,27(12)13)15(20,21)14(18,19)16(22,23)24/h5-6,26,28H,7H2,1-4H3 INCHIAUX=KKNLJPNGKFIUCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103510 SCANS=1076 62.754299 2675.0 103.960358 3172.0 104.291809 3732.0 168.989273 1527617.0 209.421387 5075.0 244.072769 68899.0 259.096466 158575.0 274.119781 433503.0 403.088379 3779.0 444.116791 699633.0 452.85321 2741.0 459.327179 2810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103511 PEPMASS=468.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(1,1,2,2,3,3,3-heptafluoropropyl)-2,3-dimethoxy-6,6-dimethyl-5,6,7-trihydro- 9H-1,2,4-triazolino[3,4-a]isoquinolin-8-ol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1=NNC(O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 INCHI=InChI=1S/C17H18F7N3O3/c1-13(2)7-8-5-10(29-3)11(30-4)6-9(8)12-25-26-17(28,27(12)13)15(20,21)14(18,19)16(22,23)24/h5-6,26,28H,7H2,1-4H3 INCHIAUX=KKNLJPNGKFIUCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103511 SCANS=1077 56.48954 2862.0 56.848179 2673.0 73.944847 3153.0 82.388344 3106.0 119.546349 3156.0 137.344543 3250.0 207.887222 3303.0 404.625702 3300.0 453.086823 6616.0 468.112335 3985624.0 486.121857 36819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103512 PEPMASS=889.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(1,1,2,2,3,3,3-heptafluoropropyl)-2,3-dimethoxy-6,6-dimethyl-5,6,7-trihydro- 9H-1,2,4-triazolino[3,4-a]isoquinolin-8-ol CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1=NNC(O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 INCHI=InChI=1S/C17H18F7N3O3/c1-13(2)7-8-5-10(29-3)11(30-4)6-9(8)12-25-26-17(28,27(12)13)15(20,21)14(18,19)16(22,23)24/h5-6,26,28H,7H2,1-4H3 INCHIAUX=KKNLJPNGKFIUCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103512 SCANS=1078 70.341629 3944.0 78.946503 4321.0 79.255417 4729.0 87.881027 4414.0 91.422371 3883.0 92.377083 4412.0 99.968498 3622.0 104.287888 4567.0 168.989532 1306239.0 207.769989 29100.0 244.07254 39685.0 259.096497 175591.0 274.120056 382807.0 280.966675 4071.0 303.214539 4639.0 444.116974 2085152.0 541.907471 4104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103513 PEPMASS=241.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 1-methylbeta-carboline-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1 INCHI=InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3 INCHIAUX=LIAUJQLOCLVMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103513 SCANS=1079 66.762543 2929.0 69.795807 3074.0 83.643219 3350.0 87.715157 3162.0 92.389191 3108.0 110.868683 3397.0 122.703682 3092.0 129.974594 3939.0 154.064636 7931.0 163.29921 4123.0 181.04776 5970.0 181.075577 214179.0 182.084763 17282.0 184.063522 4114.0 194.047211 3918.0 197.026886 3568.0 199.086395 5172079.0 201.090866 6785.0 208.443207 18779.0 209.070587 130712.0 222.102188 33193.0 226.202881 4006.0 227.081207 6526672.0 229.08667 13737.0 241.096741 5753019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103514 PEPMASS=239.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 1-methylbeta-carboline-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1 INCHI=InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3 INCHIAUX=LIAUJQLOCLVMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103514 SCANS=1080 52.967491 2822.0 60.646389 3035.0 69.163078 3105.0 71.755966 3117.0 73.964973 2864.0 75.592697 3159.0 100.125526 2792.0 102.956703 19031.0 104.305901 3155.0 104.975761 2953.0 140.526566 3637.0 141.046097 4885.0 148.485138 3062.0 153.045837 29449.0 167.061752 51656.0 168.069061 14803.0 169.040741 645559.0 171.056229 48959.0 179.061768 29159.0 180.068924 99963.0 181.077881 3613.0 183.056351 29235.0 195.093018 14585.0 196.064484 36929.0 196.734741 3758.0 201.774521 3107.0 207.056335 6381.0 212.059189 37233.0 238.072845 4255.0 238.115967 8971.0 239.082748 9347205.0 240.054367 6376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103515 PEPMASS=263.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 1-methylbeta-carboline-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1 INCHI=InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3 INCHIAUX=LIAUJQLOCLVMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103515 SCANS=1081 56.400612 2169.0 63.803711 2754.0 66.750282 2011.0 68.770813 2526.0 73.96064 2376.0 90.947594 3183.0 91.054749 2995.0 116.04953 9302.0 131.094406 2603.0 131.962402 3220.0 133.075668 3164.0 141.001068 2426.0 141.96933 2445.0 145.142517 2561.0 146.059982 5828.0 149.059631 29635.0 151.026047 9761.0 152.046356 4840.0 153.017944 4757.0 157.991516 3251.0 163.08667 18037.0 224.949173 4034.0 233.015533 5385.0 242.020554 60220.0 242.521545 45168.0 251.025848 67186.0 251.527023 46470.0 262.534332 29805.0 263.078705 2299252.0 304.104034 16431.0 320.956024 18896.0 321.956909 3503.0 333.01825 3293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103516 PEPMASS=275.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 1-methylbeta-carboline-3-carboxylate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1 INCHI=InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3 INCHIAUX=LIAUJQLOCLVMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103516 SCANS=1082 54.17989 1993.0 55.80965 1799.0 61.98991 2034.0 82.937813 2594.0 89.764236 2062.0 92.403084 2411.0 104.314453 2890.0 118.685493 2936.0 168.049637 2174.0 190.895493 2174.0 194.630478 2304.0 206.898392 19666.0 211.250488 4092.0 239.082611 162432.0 292.367767 2654.0 327.259125 2532.0 345.487854 1975.0 522.790161 2208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103517 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(=N)[nH]c1-c1ccccc1 INCHI=InChI=1S/C12H12N2O2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14) INCHIAUX=OZMXFXOHCUEEPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103517 SCANS=1083 56.779598 2662.0 71.391068 2604.0 82.387367 3540.0 84.960312 3082.0 88.001877 2916.0 92.367264 3384.0 104.04953 17883.0 114.995644 2752.0 121.010597 3134.0 131.060669 24496.0 133.011383 7118.0 134.019547 3863.0 144.080811 11769.0 148.021362 5675.0 161.005112 5421.0 161.042465 4816.0 175.032837 3337.0 176.016663 35730.0 176.039764 4137.0 176.055527 3784.0 177.04837 14335.0 196.8591 3572.0 202.282257 2873.0 203.027267 3148679.0 213.205917 2868.0 221.037796 1332760.0 231.058258 33884.0 248.057404 3149.0 249.068985 4561025.0 250.088867 4542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103518 PEPMASS=271.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(=N)[nH]c1-c1ccccc1 INCHI=InChI=1S/C12H12N2O2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14) INCHIAUX=OZMXFXOHCUEEPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103518 SCANS=1084 56.965179 5332.0 62.06282 1889.0 69.814117 2249.0 72.448669 1838.0 77.035568 1942.0 91.377747 2203.0 128.220047 2262.0 136.204529 3726.0 185.384109 3847.0 223.091827 2337.0 224.936432 2966.0 227.070572 3015.0 227.567123 18251.0 236.572784 33744.0 239.075394 5155.0 245.391068 4090.0 247.586853 2582.0 247.893448 4740.0 248.080063 10996.0 256.899414 3263.0 268.301788 1960.0 271.050781 186500.0 271.150635 4868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103519 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxy-3-hydroxy-6-methylflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O5/c1-10-4-7-14-13(8-10)16(19)17(20)18(23-14)12-6-5-11(21-2)9-15(12)22-3/h4-9,20H,1-3H3 INCHIAUX=FHCLYGAQOAONOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103519 SCANS=1085 65.038948 108606.0 67.054619 29022.0 75.044853 36140.0 79.054123 38542.0 91.053993 252624.0 92.367233 34182.0 93.070236 38585.0 105.069901 843151.0 107.048813 34724.0 109.064682 302781.0 119.049149 6339561.0 121.064751 4633187.0 135.044022 6994596.0 136.052536 42750.0 137.059753 19923920.0 138.067535 1564182.0 139.077133 36916.0 146.469223 31732.0 147.043991 8510204.0 149.05954 138220.0 151.075302 906689.0 164.046555 138950.0 165.054596 5226231.0 175.03894 200798.0 177.055176 50934.0 178.061966 161711.0 179.069031 66092.0 190.025955 157991.0 193.05072 48777.0 197.094528 47170.0 205.050598 69384.0 207.633667 58683.0 207.653763 107821.0 208.037018 214926.0 209.096146 205283.0 214.097015 61368.0 225.091522 676516.0 226.099121 55362.0 229.122345 279242.0 237.089828 119320.0 239.106491 129313.0 242.092102 55355.0 252.079849 58406.0 253.08548 2915307.0 254.092957 199636.0 255.065094 156976.0 257.116882 7971967.0 266.057922 56997.0 267.017151 58957.0 267.068604 56278.0 267.099792 553666.0 269.079895 1160116.0 269.113434 52245.0 270.087158 445076.0 280.073486 347445.0 281.080322 6597569.0 282.08551 45310.0 284.104004 1882029.0 285.112061 671703.0 295.095154 421887.0 297.077057 46095.0 298.082886 5104824.0 312.102448 37723.0 313.106476 199568224.0 314.555603 41050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103520 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxy-3-hydroxy-6-methylflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O5/c1-10-4-7-14-13(8-10)16(19)17(20)18(23-14)12-6-5-11(21-2)9-15(12)22-3/h4-9,20H,1-3H3 INCHIAUX=FHCLYGAQOAONOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103520 SCANS=1086 60.529861 4223.0 67.336517 3657.0 74.879807 3806.0 83.43206 4004.0 92.364189 4927.0 104.272652 4655.0 118.641571 4769.0 120.961098 3610.0 127.596024 4060.0 160.905167 3730.0 162.093933 4189.0 179.156387 4730.0 209.388062 6964.0 283.095184 6194.0 296.077423 6584.0 312.093811 125720.0 312.592865 22753.0 320.064819 64759.0 323.601044 32940.0 333.485229 12375.0 335.088501 22541406.0 336.702026 7564.0 353.097443 62089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103521 PEPMASS=363.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-hydroxy-2-methyl-3-(2-1,2,3,4-tetrahydroisoquinolylmethyl)quinoline-6 -carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1 INCHI=InChI=1S/C22H22N2O3/c1-14-19(13-24-10-9-15-5-3-4-6-17(15)12-24)21(25)18-11-16(22(26)27-2)7-8-20(18)23-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,25) INCHIAUX=TZRLXJWNQJZPGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103521 SCANS=1087 51.8825 12820.0 51.88517 11348.0 54.57021 5336.0 56.030209 5276.0 56.406368 5146.0 60.41785 6519.0 68.347298 6611.0 71.330963 13312.0 71.334824 11905.0 72.903709 6184.0 74.096733 11479.0 77.524391 6401.0 91.054283 11600.0 95.319717 5873.0 105.069809 197890.0 107.085503 9306.0 115.054649 13272.0 117.070007 152582.0 119.072647 12252.0 132.080688 90240.0 133.08812 9511.0 133.695251 43045.0 134.096405 35828132.0 134.499374 41562.0 143.072861 9885.0 157.974106 7123.0 171.066864 81071.0 202.086533 85116.0 215.059357 7712.0 229.180267 39404.0 230.080963 32551342.0 230.987457 31506.0 232.097015 74629.0 271.109131 12065.0 275.138641 7635.0 304.158325 24759.0 361.382172 13104.0 363.169739 16858932.0 364.972626 13869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103522 PEPMASS=361.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-hydroxy-2-methyl-3-(2-1,2,3,4-tetrahydroisoquinolylmethyl)quinoline-6 -carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1 INCHI=InChI=1S/C22H22N2O3/c1-14-19(13-24-10-9-15-5-3-4-6-17(15)12-24)21(25)18-11-16(22(26)27-2)7-8-20(18)23-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,25) INCHIAUX=TZRLXJWNQJZPGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103522 SCANS=1088 50.476742 3420.0 62.735249 3597.0 67.128258 4408.0 72.53965 3312.0 76.263062 5322.0 89.314728 3306.0 92.395088 4174.0 116.048378 3635.0 132.08165 23154.0 155.47403 4220.0 158.060913 8218.0 165.98851 4047.0 170.061981 21179.0 173.049835 6066.0 174.055969 21121.0 188.033585 5013.0 188.071609 21252.0 200.073288 5552.0 214.0513 247658.0 216.066299 76492.0 228.066956 93134.0 229.074554 1025353.0 230.082397 621195.0 241.061859 70587.0 243.052307 25511.0 243.078064 35997.0 244.061111 4713.0 257.093231 226234.0 261.064636 3059641.0 263.068756 13923.0 302.14325 15954.0 359.140808 14882.0 360.151154 5127.0 361.156403 14161877.0 362.962921 5504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103523 PEPMASS=345.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-hydroxy-2-methyl-3-(2-1,2,3,4-tetrahydroisoquinolylmethyl)quinoline-6 -carboxylate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1 INCHI=InChI=1S/C22H22N2O3/c1-14-19(13-24-10-9-15-5-3-4-6-17(15)12-24)21(25)18-11-16(22(26)27-2)7-8-20(18)23-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,25) INCHIAUX=TZRLXJWNQJZPGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103523 SCANS=1089 62.256962 2368.0 82.40097 3141.0 92.379791 2599.0 98.241013 2672.0 104.288521 3182.0 105.069733 11503.0 130.064941 17683.0 157.976288 3454.0 182.856201 3021.0 184.074554 6665.0 214.086609 19068.0 214.357956 2539.0 216.102036 6257.0 244.111603 5457.0 253.096191 4417.0 254.103683 5528.0 255.829773 3157.0 257.119812 3925.0 258.12735 3943.0 266.985626 3050.0 268.112335 21563.0 269.11792 16373.0 270.124481 12975.0 272.14267 30076.0 284.106232 21249.0 284.141754 12221.0 285.138275 202996.0 286.148102 14031.0 296.105957 35353.0 300.128113 9785.0 302.11615 16467.0 311.118683 4667.0 312.100433 3485.0 313.133148 301960.0 316.132446 88933.0 328.132446 34483.0 329.128296 13997.0 330.136383 38145.0 331.143585 41693.0 343.144226 14268.0 345.159424 2353216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103524 PEPMASS=723.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-hydroxy-2-methyl-3-(2-1,2,3,4-tetrahydroisoquinolylmethyl)quinoline-6 -carboxylate CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1 INCHI=InChI=1S/C22H22N2O3/c1-14-19(13-24-10-9-15-5-3-4-6-17(15)12-24)21(25)18-11-16(22(26)27-2)7-8-20(18)23-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,25) INCHIAUX=TZRLXJWNQJZPGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103524 SCANS=1090 59.677559 3204.0 74.104942 3234.0 148.842087 3094.0 214.051422 5953.0 215.551331 3765.0 219.497879 3165.0 229.074768 62165.0 230.082809 37567.0 241.005341 4020.0 257.094666 6440.0 261.064636 208553.0 290.808228 3327.0 317.018646 3507.0 354.785004 3939.0 361.156311 1644479.0 434.485229 4555.0 452.446198 3561.0 619.158813 3937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103525 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103525 SCANS=1091 57.220829 3833.0 58.654839 4133.0 65.036247 3887.0 65.040123 3757.0 72.791321 3440.0 73.620758 3548.0 73.946419 3641.0 77.039398 4369.0 91.054413 69785.0 93.033684 3867.0 95.049431 7008.0 113.215874 3496.0 119.049149 127691.0 121.028427 1382115.0 144.506256 3754.0 145.029007 5247.0 152.060577 14647.0 156.664749 3865.0 165.069916 18521.0 167.086517 6923.0 177.069717 18284.0 183.081284 4685.0 195.080612 8009.0 211.074951 15184.0 221.062302 4708.0 222.069748 5349.0 238.06105 16603.0 238.118195 33174.0 239.070068 21284588.0 240.02774 28257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103526 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103526 SCANS=1092 55.468571 2425.0 60.195301 2699.0 70.399727 2926.0 74.076233 3117.0 87.152168 2663.0 93.034462 4352.0 117.034599 990129.0 161.023972 29263.0 193.065994 4177.0 195.044952 12868.0 209.060684 315658.0 219.046021 6015.0 236.047745 4922.0 237.055679 5765163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103527 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103527 SCANS=1093 52.815578 2801.0 77.864014 3016.0 90.51532 3244.0 91.054398 36375.0 92.414467 3852.0 95.049103 3348.0 95.086243 3181.0 102.27095 3238.0 119.049026 64576.0 121.028267 740109.0 128.098419 3492.0 134.116104 3931.0 145.028534 3825.0 152.06311 5709.0 165.070389 4436.0 177.070648 5380.0 185.472321 3362.0 195.081055 6627.0 196.031311 4807.0 197.057373 3133.0 211.074493 4884.0 215.920334 4300.0 238.061691 13337.0 238.110123 11139.0 239.069809 11941541.0 240.035355 11637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103528 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103528 SCANS=1094 64.111954 2612.0 74.991737 2600.0 81.682083 2776.0 106.841713 2661.0 112.285507 2688.0 117.034668 677960.0 118.705391 4321.0 122.909737 2708.0 161.024063 21458.0 195.045685 11320.0 209.060989 228629.0 209.868988 3066.0 215.721176 3054.0 218.92189 3138.0 219.047501 3797.0 237.05603 4262391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103529 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103529 SCANS=1095 51.79578 1985.0 80.408829 2127.0 84.959808 3946.0 91.368912 2075.0 92.381813 2148.0 147.023132 2443.0 149.03978 2908.0 157.977051 3346.0 173.321686 2101.0 195.868835 1960.0 225.584702 2813.0 237.908188 11572.0 237.945038 2589.0 255.91658 2944.0 261.051849 542614.0 261.107452 282719.0 264.678314 2404.0 279.062805 23967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103530 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103530 SCANS=1096 53.859119 1907.0 55.19492 1933.0 58.021358 2041.0 59.27084 2043.0 73.981552 2405.0 84.959824 2543.0 101.002533 3629.0 108.846786 2232.0 192.961182 4643.0 205.441315 2242.0 208.084366 2301.0 236.981674 2017.0 237.906815 14509.0 237.959061 3876.0 237.9832 11157.0 261.051971 174272.0 261.107727 265165.0 261.132965 20134.0 279.061005 2848.0 302.079163 2471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103531 PEPMASS=295.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-6-methyl-2-[4-(methylethyl)phenyl]chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccc(C(C)C)cc3)c(O)c(=O)c2c1 INCHI=InChI=1S/C19H18O3/c1-11(2)13-5-7-14(8-6-13)19-18(21)17(20)15-10-12(3)4-9-16(15)22-19/h4-11,21H,1-3H3 INCHIAUX=PQBNFWAEWSZZOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103531 SCANS=1097 64.712143 2684.0 66.737984 2047.0 71.380447 2537.0 73.947433 2693.0 90.977074 16935.0 92.36763 2741.0 95.633232 2416.0 103.736488 2366.0 118.646317 2360.0 120.224617 2516.0 141.926453 3287.0 147.04483 3847.0 154.894699 2669.0 157.957382 2793.0 158.963943 8871.0 163.395477 2231.0 237.110199 3559.0 253.085754 481772.0 295.132538 1823005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103532 PEPMASS=188.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,6,8-trimethylhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C12H13NO/c1-7-4-9(3)12-10(5-7)8(2)6-11(14)13-12/h4-6H,1-3H3,(H,13,14) INCHIAUX=UHXASMSNKAVYHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103532 SCANS=1098 53.12991 3895.0 63.127571 3268.0 66.748672 3883.0 77.832413 3552.0 84.959732 17442.0 88.021492 8080.0 92.385582 3531.0 105.942413 3288.0 128.062119 6756.0 130.064941 7609.0 143.085663 46911.0 155.07225 30099.0 160.11113 4075.0 164.961563 6205.0 164.982712 23502.0 165.033859 4114.0 170.096313 616365.0 173.082977 28032.0 187.099152 5862.0 187.442215 15503.0 188.106873 15995530.0 188.776001 11098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103533 PEPMASS=210.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,6,8-trimethylhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C12H13NO/c1-7-4-9(3)12-10(5-7)8(2)6-11(14)13-12/h4-6H,1-3H3,(H,13,14) INCHIAUX=UHXASMSNKAVYHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103533 SCANS=1099 69.528183 2369.0 92.387657 3088.0 97.658447 2348.0 157.986465 2180.0 186.927948 10993.0 186.964645 4830.0 193.211365 2535.0 210.08876 318854.0 211.296982 2727.0 228.099838 2997.0 251.115051 9582.0 262.549805 2048.0 317.463928 2262.0 423.423676 2257.0 436.047913 2345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103534 PEPMASS=334.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-{[2-(ethylpropyl)quinazolin-4-yl]amino}benzene CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2cccc(C(C)=O)c2)[nH]1 INCHI=InChI=1S/C21H23N3O/c1-4-15(5-2)20-23-19-12-7-6-11-18(19)21(24-20)22-17-10-8-9-16(13-17)14(3)25/h6-13,15H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=LVGFUQQKJNSKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103534 SCANS=1100 83.538971 69867.0 92.371201 11398.0 118.065048 348836.0 129.044357 50643.0 136.194962 12637.0 199.122314 25818.0 217.134018 168313.0 248.116333 183420.0 277.12085 50952.0 290.12796 5088479.0 291.173523 118342.0 292.180237 2111164.0 304.145172 156313.0 305.153595 142790.0 306.160553 204796.0 332.620239 50332.0 333.182892 24846.0 334.19046 108069552.0 335.771576 53068.0 335.818024 17495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103535 PEPMASS=332.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-{[2-(ethylpropyl)quinazolin-4-yl]amino}benzene CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2cccc(C(C)=O)c2)[nH]1 INCHI=InChI=1S/C21H23N3O/c1-4-15(5-2)20-23-19-12-7-6-11-18(19)21(24-20)22-17-10-8-9-16(13-17)14(3)25/h6-13,15H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=LVGFUQQKJNSKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103535 SCANS=1101 58.144341 3431.0 61.740929 3284.0 61.981579 3071.0 84.306679 4002.0 85.33667 3455.0 92.37606 3853.0 142.042542 4239.0 154.708221 3714.0 235.088715 4072.0 246.102829 5930.0 288.114441 420228.0 288.150146 55996.0 289.161041 7452.0 302.13089 14535.0 303.134186 4517.0 304.146271 56400.0 316.145691 4483.0 321.14624 14675.0 330.159454 46731.0 330.595825 7547.0 331.167603 13276.0 332.176849 15859028.0 333.768829 5938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103536 PEPMASS=333.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-{[2-(ethylpropyl)quinazolin-4-yl]amino}benzene CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2cccc(C(C)=O)c2)[nH]1 INCHI=InChI=1S/C21H23N3O/c1-4-15(5-2)20-23-19-12-7-6-11-18(19)21(24-20)22-17-10-8-9-16(13-17)14(3)25/h6-13,15H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=LVGFUQQKJNSKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103536 SCANS=1102 50.182098 2810.0 51.242229 2499.0 51.854179 2435.0 52.35989 2666.0 68.975197 2789.0 72.839882 2949.0 82.398048 3504.0 82.403908 2737.0 83.36924 2658.0 103.613411 3645.0 104.282257 2630.0 147.509338 3238.0 175.893707 2905.0 197.107437 3945.0 198.109924 5649.0 208.932693 2779.0 213.3703 3041.0 277.116028 3503.0 278.124207 5626.0 290.127625 3641.0 290.163269 5358.0 291.131531 39099.0 291.16806 48841.0 292.138947 15848.0 303.130768 11467.0 304.138885 13841.0 305.147003 5270.0 316.150238 3210.0 317.148651 17457.0 318.154999 16174.0 332.171021 3461.0 333.178345 6314664.0 334.190857 118687.0 382.773071 2995.0 433.96405 3449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103537 PEPMASS=368.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-{[2-(ethylpropyl)quinazolin-4-yl]amino}benzene CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2cccc(C(C)=O)c2)[nH]1 INCHI=InChI=1S/C21H23N3O/c1-4-15(5-2)20-23-19-12-7-6-11-18(19)21(24-20)22-17-10-8-9-16(13-17)14(3)25/h6-13,15H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=LVGFUQQKJNSKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103537 SCANS=1103 52.596291 2520.0 92.129539 2595.0 92.379112 3568.0 108.992218 2473.0 204.120041 2666.0 232.050537 2699.0 239.843231 2547.0 288.112762 9379.0 332.177216 2134770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103538 PEPMASS=171.08 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)dimethylamine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C19H21ClN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23) INCHIAUX=FQIBZBRPAORTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103538 SCANS=1104 53.00251 14762.0 53.955299 10896.0 53.997681 13706.0 58.065571 1792949.0 59.068829 19975.0 71.073242 61436.0 72.044594 84839.0 72.0811 22967.0 72.937424 18023.0 82.39782 13919.0 84.080879 90582.0 86.096573 817752.0 88.952553 65216.0 89.070976 122249.0 104.941399 13255.0 113.963829 15851.0 116.546989 51137.0 117.05085 27231.0 118.052017 100075.0 120.413857 12349.0 124.081444 18312.0 130.007858 28202.0 134.535278 6872769.0 135.024963 16571.0 135.036942 688676.0 138.009964 98081.0 143.540573 1899096.0 144.042145 183537.0 148.018784 19784.0 148.550888 8852953.0 149.052551 1077343.0 153.596298 45329.0 156.28891 13716.0 162.068329 15463.0 162.56636 67895.0 169.064011 64586.0 170.574692 18076.0 171.079819 47775724.0 171.581223 6646768.0 191.592773 380978.0 192.09407 84874.0 202.235275 14160.0 205.076294 201998.0 209.391113 22016.0 239.036377 440340.0 240.03891 47106.0 241.050858 140106.0 255.053238 102577.0 256.06308 11058577.0 257.065979 1092062.0 267.057648 18546.0 268.062988 5410883.0 269.068573 1427869.0 270.074097 85980.0 272.034149 142152.0 282.078918 201205.0 286.073303 382741.0 287.076782 24767.0 296.094238 6367012.0 297.097229 815836.0 298.108734 136251.0 301.060577 639563.0 302.062531 67933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103539 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)dimethylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C19H21ClN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23) INCHIAUX=FQIBZBRPAORTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103539 SCANS=1105 50.470871 4986.0 52.35535 4080.0 52.598389 3949.0 58.065559 1227469.0 71.073174 8017.0 72.081139 116408.0 79.354286 8684.0 84.080963 2020427.0 86.096573 6550476.0 92.384064 4786.0 100.781036 4754.0 101.107422 7443.0 114.412537 5283.0 138.890732 5467.0 155.09996 5677.0 239.036896 57209.0 241.052094 2448292.0 255.05603 22165.0 267.053864 9239.0 268.062988 931829.0 269.081604 23342.0 270.078033 27322.0 282.079498 22581.0 296.094269 8872441.0 339.528748 8702.0 340.14859 6998.0 341.151978 27110680.0 342.788239 11088.0 347.68924 6618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103540 PEPMASS=375.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)dimethylamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C19H21ClN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23) INCHIAUX=FQIBZBRPAORTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103540 SCANS=1106 51.850189 1913.0 73.020401 2000.0 73.957603 2548.0 97.577843 2500.0 99.220238 2643.0 102.957733 2696.0 118.660316 2781.0 144.450699 2397.0 157.977509 2694.0 238.93335 2916.0 306.402435 2264.0 339.138947 5040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103541 PEPMASS=339.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)dimethylamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C19H21ClN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23) INCHIAUX=FQIBZBRPAORTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103541 SCANS=1107 66.026154 2204.0 73.262009 2305.0 91.093536 2414.0 96.897667 2902.0 109.4235 3035.0 118.661858 2555.0 128.203522 2221.0 168.889481 2469.0 213.477692 2964.0 241.055054 3191.0 252.033447 2512.0 254.049606 61747.0 275.503052 2557.0 301.448944 2529.0 339.138641 1284900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103542 PEPMASS=408.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-(4,6-dipyrrolidinyl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]tri deca-2,4-dien-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(c2nc(N3CCCC3)nc(N3CCCC3)n2)C1 INCHI=InChI=1S/C22H29N7O/c30-19-7-5-6-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-8-1-2-9-26)23-21(25-22)27-10-3-4-11-27/h5-7,16-17H,1-4,8-15H2 INCHIAUX=NZPAMSHQYRPUFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103542 SCANS=1108 84.612343 4935.0 92.351173 6479.0 99.114403 5310.0 102.050797 33727.0 102.072029 35858.0 104.253433 5336.0 104.436981 4813.0 112.567673 5026.0 122.071533 32176.0 146.389084 4696.0 149.082031 7220.0 160.07547 437989.0 162.091202 38417.0 174.093475 5747.0 207.134659 7263.0 212.353195 6261.0 218.139923 9172.0 235.166061 10546.0 236.148911 61754.0 247.165359 80191.0 249.181671 1158860.0 259.166962 117399.0 261.181671 2353649.0 313.21582 12613.0 354.205322 8777.0 366.200653 59435.0 406.131073 57790.0 406.235107 133111.0 407.244232 7158.0 408.249817 54520796.0 410.387085 57603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103543 PEPMASS=430.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-(4,6-dipyrrolidinyl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]tri deca-2,4-dien-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(c2nc(N3CCCC3)nc(N3CCCC3)n2)C1 INCHI=InChI=1S/C22H29N7O/c30-19-7-5-6-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-8-1-2-9-26)23-21(25-22)27-10-3-4-11-27/h5-7,16-17H,1-4,8-15H2 INCHIAUX=NZPAMSHQYRPUFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103543 SCANS=1109 52.205528 3136.0 65.829468 2772.0 100.538887 3049.0 129.895493 3405.0 352.670013 3242.0 430.231995 8512126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103544 PEPMASS=294.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-morpholin-4-ylphenyl)-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(N2CCOCC2)cc1)c1ccccc1 INCHI=InChI=1S/C19H19NO2/c21-19(17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)20-12-14-22-15-13-20/h1-11H,12-15H2/b11-8+ INCHIAUX=GLOZWQPXJZJOHF-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103544 SCANS=1110 50.06094 3286.0 51.023529 3810.0 53.039108 26301.0 55.94706 2918.0 63.990009 2991.0 65.713829 3119.0 77.039284 6768.0 79.054451 6328.0 95.049187 33014.0 103.054207 21528.0 105.033539 2537716.0 107.049103 4474.0 115.053932 8293.0 117.056633 3971.0 118.065514 26599.0 119.072853 140674.0 120.080757 24137.0 121.088791 16622.0 129.070465 4882.0 130.065125 94054.0 131.049149 126176.0 132.080887 15158.0 133.065048 6722.0 142.065414 23765.0 143.073654 5905.0 144.080643 57261.0 145.064621 5426.0 145.088547 16291.0 146.060242 26331.0 146.096863 15392.0 154.065048 8880.0 156.080658 47200.0 157.088699 15149.0 158.096359 28581.0 162.091171 4670.0 170.059952 46502.0 170.096344 35106.0 171.103073 7067.0 172.075592 149874.0 172.112076 4169.0 174.091324 67735.0 188.10759 13691.0 189.113998 4411.0 194.097626 4168.0 198.089645 26648.0 203.084137 4271.0 207.080063 24439.0 216.101746 23845.0 217.089157 6246.0 220.110748 49005.0 221.082626 15770.0 221.119888 8260.0 222.09137 36555.0 222.127258 15590.0 230.097153 30033.0 232.111389 49966.0 234.092712 25016.0 236.106781 46939.0 248.10675 158245.0 249.114609 566414.0 250.122406 847157.0 251.129333 29288.0 258.127716 24286.0 265.108154 6500.0 276.138062 347779.0 292.846771 21023.0 293.137543 5431.0 294.148407 14085319.0 295.460236 21763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103545 PEPMASS=293.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-morpholin-4-ylphenyl)-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(N2CCOCC2)cc1)c1ccccc1 INCHI=InChI=1S/C19H19NO2/c21-19(17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)20-12-14-22-15-13-20/h1-11H,12-15H2/b11-8+ INCHIAUX=GLOZWQPXJZJOHF-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103545 SCANS=1111 57.05777 4983.0 59.339588 2431.0 63.790409 2334.0 66.744652 2989.0 72.044769 3195.0 73.955139 3399.0 81.835228 2597.0 83.309502 2436.0 105.033501 5352.0 105.057289 104387.0 112.822952 2790.0 132.080704 5111.0 158.096634 24058.0 162.091248 12064.0 163.099121 196305.0 179.085205 15540.0 206.096161 4262.0 207.080566 196771.0 216.101837 76107.0 221.095688 12809.0 222.255859 2682.0 234.091324 56527.0 235.099075 299267.0 247.121399 5652.0 247.35437 3072.0 248.10498 3625.0 250.11998 3291.0 262.121948 5733.0 263.130646 3827.0 264.136719 9757.0 265.142639 12839.0 276.136963 4807.0 278.118317 5168.0 288.148499 3321.0 292.132812 201807.0 293.140594 2790233.0 294.14798 62450.0 393.597351 2874.0 576.008972 3112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103546 PEPMASS=223.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-(4-pyridyl)ethyl)indole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(CCc3ccncc3)c[nH]c2c1 INCHI=InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2 INCHIAUX=UUEYCHLWAOBOHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103546 SCANS=1112 51.023701 5092.0 56.156689 3577.0 63.221802 4538.0 73.960693 4414.0 76.692413 3475.0 77.039177 5654.0 93.057678 6360.0 94.065224 10666316.0 106.065468 4655.0 118.664688 4094.0 129.056931 13028.0 129.681152 3876.0 130.065063 12659459.0 131.686035 3985.0 136.222183 4878.0 136.374039 3588.0 164.087112 6867.0 176.086777 210780.0 176.980652 21480.0 178.066193 17318.0 178.102386 4789.0 180.081497 22930.0 194.097488 58657.0 197.024109 4111.0 197.550934 4570.0 199.996155 41922.0 205.113403 19541.0 206.097397 49867.0 212.422256 4384.0 223.12265 9633498.0 225.042404 61373.0 227.023926 4743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103547 PEPMASS=324.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Diethylamino-3-(4-methoxyphenyl)coumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1 INCHI=InChI=1S/C20H21NO3/c1-4-21(5-2)16-9-6-15-12-18(20(22)24-19(15)13-16)14-7-10-17(23-3)11-8-14/h6-13H,4-5H2,1-3H3 INCHIAUX=LPGQJMGJXIZHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103547 SCANS=1113 51.54966 2496.0 53.112381 3137.0 63.891762 2798.0 73.478333 2832.0 95.012466 5750.0 104.306068 2936.0 136.235229 3047.0 142.676575 3019.0 162.125458 3264.0 213.107285 4246.0 213.158737 3328.0 232.666351 3715.0 233.590134 3012.0 240.137665 13942.0 267.090912 4927.0 267.124268 37418.0 268.132507 19008.0 268.168945 37776.0 280.095947 176498.0 294.111877 5392.0 295.119629 2922800.0 296.127289 58851.0 296.164917 17351.0 309.133026 22029.0 324.158691 4618121.0 500.751801 3313.0 556.11908 3654.0 645.397156 3214.0 672.226746 3353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103548 PEPMASS=346.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Diethylamino-3-(4-methoxyphenyl)coumarin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1 INCHI=InChI=1S/C20H21NO3/c1-4-21(5-2)16-9-6-15-12-18(20(22)24-19(15)13-16)14-7-10-17(23-3)11-8-14/h6-13H,4-5H2,1-3H3 INCHIAUX=LPGQJMGJXIZHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103548 SCANS=1114 50.74057 2297.0 61.17281 2523.0 61.406368 2329.0 62.77071 2468.0 63.642559 2323.0 115.544548 2658.0 156.253372 2785.0 157.988403 3178.0 194.03891 2659.0 223.764694 2580.0 304.170105 2519.0 326.66687 2717.0 344.480774 2917.0 346.140625 2572641.0 347.813599 4264.0 364.15155 13033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103549 PEPMASS=311.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=propyl (2E)-2-(phenylcarbonylamino)-3-(4-pyridyl)prop-2-enoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C(=Cc1ccncc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21)/b16-13+ INCHIAUX=XTGQAMBIEGIKFK-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103549 SCANS=1115 53.039188 21285.0 77.039299 2997.0 83.597481 2580.0 93.057404 6169.0 94.065407 118418.0 95.049187 6114.0 104.049538 88220.0 104.292313 3553.0 105.033623 1658009.0 105.932083 3408.0 114.300636 3270.0 118.661018 4020.0 119.060417 43671.0 120.044533 418805.0 122.060127 803435.0 130.62468 3021.0 135.700928 3914.0 136.218979 3740.0 143.218643 2965.0 148.039719 48187.0 158.782837 3330.0 190.086182 137280.0 197.107452 19599.0 198.091446 261086.0 205.097305 3844.0 207.090088 4398.0 208.076355 5458.0 208.097031 44936.0 223.0867 117403.0 225.10231 531381.0 251.081543 56041.0 269.092072 268755.0 309.723907 7042.0 311.138855 6305858.0 312.564392 9492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103550 PEPMASS=309.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=propyl (2E)-2-(phenylcarbonylamino)-3-(4-pyridyl)prop-2-enoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C(=Cc1ccncc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21)/b16-13+ INCHIAUX=XTGQAMBIEGIKFK-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103550 SCANS=1116 53.447632 2538.0 56.692871 2480.0 56.804501 2224.0 57.034119 24063.0 64.067574 2634.0 67.849968 2533.0 73.965187 2704.0 92.050552 20832.0 97.614281 2291.0 98.328453 2212.0 102.035103 35628.0 104.051178 2724.0 104.953369 3190.0 108.927132 2128.0 117.045959 236284.0 118.030159 24138.0 133.052704 3210.0 135.513519 2674.0 144.045731 2963.0 174.956329 4984.0 196.077209 78011.0 204.068848 21653.0 204.989853 5019.0 205.07724 300190.0 212.593094 2695.0 221.072174 157448.0 223.088577 5186.0 249.0672 16561.0 251.08313 34378.0 309.124756 866617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103551 PEPMASS=333.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=propyl (2E)-2-(phenylcarbonylamino)-3-(4-pyridyl)prop-2-enoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C(=Cc1ccncc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21)/b16-13+ INCHIAUX=XTGQAMBIEGIKFK-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103551 SCANS=1117 62.820469 2516.0 66.743431 3304.0 81.577621 2642.0 94.510353 2460.0 104.290314 2829.0 104.738831 2449.0 118.653633 2930.0 136.214035 3218.0 167.335571 2523.0 305.056244 3694.0 333.121002 1779716.0 351.129761 5754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103552 PEPMASS=345.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=propyl (2E)-2-(phenylcarbonylamino)-3-(4-pyridyl)prop-2-enoate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C(=Cc1ccncc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21)/b16-13+ INCHIAUX=XTGQAMBIEGIKFK-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103552 SCANS=1118 54.31382 2755.0 55.32299 2324.0 58.03495 2241.0 70.535553 2312.0 128.186401 2194.0 136.779404 2198.0 217.285919 2388.0 269.588623 2792.0 280.983032 9588.0 309.087311 3205.0 309.124359 34681.0 344.982025 2700.0 354.194275 2428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103553 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103553 SCANS=1119 52.97213 3306.0 56.556728 3923.0 57.16787 3573.0 63.27607 16911.0 68.997963 4794.0 91.07785 3867.0 98.983902 17948.0 103.054176 38267.0 105.033684 5820.0 107.049744 4740.0 123.823486 3952.0 129.033264 67461.0 141.815903 4749.0 151.039001 265996.0 167.085449 6880.0 169.050354 30888.0 170.523438 4296.0 225.090393 15994.0 236.084717 14901.0 238.063202 19285.0 251.072495 7954.0 252.049072 24178.0 252.077469 25943.0 253.085815 24879848.0 254.127579 19227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103554 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103554 SCANS=1120 51.541359 3601.0 60.80687 3485.0 66.740479 3946.0 71.875603 3381.0 98.983932 13984.0 102.424713 3134.0 103.053932 18573.0 123.044281 3759.0 129.033173 34929.0 151.025238 5596.0 151.038696 148463.0 169.049576 14861.0 222.75087 4100.0 236.084976 4796.0 238.063187 23360.0 243.196686 3761.0 252.078018 17849.0 253.085464 15574136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103555 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103555 SCANS=1121 52.908009 3164.0 65.484718 3023.0 82.407951 3847.0 86.380478 3132.0 92.388908 3156.0 109.029709 5392.0 112.985931 3578.0 114.98996 6812.0 157.985855 4829.0 179.107605 15933.0 200.514999 4194.0 207.082962 5579.0 207.101562 31231.0 210.011185 5056.0 222.06839 6809.0 223.07753 5047.0 250.032196 15998.0 250.063751 14474.0 251.071579 13306211.0 252.116867 16883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103556 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103556 SCANS=1122 70.500893 2812.0 86.16024 2779.0 92.383057 3184.0 94.681313 2770.0 109.029152 4922.0 112.98526 13692.0 114.50103 2771.0 114.989502 13962.0 118.66481 2738.0 134.943085 3249.0 179.107193 18509.0 207.082672 6216.0 207.102325 42121.0 207.913116 19148.0 223.077271 4505.0 250.065262 5362.0 251.071533 8781686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103557 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103557 SCANS=1123 57.08725 2694.0 61.221939 2227.0 79.549202 2366.0 84.960182 3268.0 121.460876 2060.0 157.956711 2559.0 197.117096 2357.0 210.951965 2594.0 211.811783 2715.0 264.146423 2093.0 269.907806 3883.0 275.067841 577641.0 275.158783 15687.0 275.278076 2538.0 293.078491 22526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103558 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103558 SCANS=1124 58.898491 2717.0 63.398529 2384.0 66.626633 2475.0 66.746986 3509.0 70.326599 2281.0 76.217422 2843.0 80.634872 2070.0 96.987923 2666.0 112.135223 2293.0 171.090332 2824.0 174.956085 5486.0 180.046967 2824.0 251.07132 155261.0 288.519409 2742.0 304.914215 5238.0 434.864746 7512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103559 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103559 SCANS=1125 55.15102 2520.0 66.752777 2782.0 72.884109 2195.0 78.261414 2413.0 118.668472 3904.0 122.018066 2856.0 130.70639 2327.0 132.386246 2495.0 133.700577 2867.0 174.955704 3132.0 209.092926 9991.0 251.071548 151806.0 304.913361 3161.0 383.980286 2955.0 434.868011 3739.0 435.00061 15683.0 491.461456 3184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103560 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103560 SCANS=1126 55.017441 2171.0 92.370918 2083.0 142.00177 2236.0 183.979172 2333.0 275.067017 237692.0 275.15921 3557.0 293.076935 8803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103561 PEPMASS=411.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(6,7-dimethoxyisoquinolyl)(3,4-dimethoxyphenyl)methyl]propanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NC(c1ccc(OC)c(OC)c1)c1nccc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C23H26N2O5/c1-6-21(26)25-22(15-7-8-17(27-2)18(12-15)28-3)23-16-13-20(30-5)19(29-4)11-14(16)9-10-24-23/h7-13,22H,6H2,1-5H3,(H,25,26) INCHIAUX=LCWZSKXNBXCOQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103561 SCANS=1127 55.560291 4374.0 67.289619 5360.0 82.490791 6778.0 82.496048 4940.0 92.385231 4931.0 92.993279 12702.0 92.999741 11896.0 136.22319 5760.0 154.765671 5011.0 217.096512 544838.0 249.075912 8629.0 263.094269 93470.0 264.100861 185018.0 265.109222 11207.0 273.122589 450713.0 278.080353 25325.0 278.11908 7756.0 279.086334 20638.0 280.095428 139666.0 291.090912 10998.0 292.095947 671351.0 293.104187 89002.0 294.111481 1529959.0 295.119934 22115.0 299.063599 6498.0 305.104523 34492.0 306.076019 23106.0 306.11203 111630.0 307.119324 5230790.0 308.090698 797909.0 308.125671 29176.0 309.099518 113024.0 320.089325 7806.0 322.106476 8465104.0 323.114075 2221358.0 336.526123 8356.0 338.137634 32745418.0 339.147461 12346.0 339.766296 7182.0 393.180817 8435.0 396.168854 32237.0 411.190094 15361549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103562 PEPMASS=433.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(6,7-dimethoxyisoquinolyl)(3,4-dimethoxyphenyl)methyl]propanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NC(c1ccc(OC)c(OC)c1)c1nccc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C23H26N2O5/c1-6-21(26)25-22(15-7-8-17(27-2)18(12-15)28-3)23-16-13-20(30-5)19(29-4)11-14(16)9-10-24-23/h7-13,22H,6H2,1-5H3,(H,25,26) INCHIAUX=LCWZSKXNBXCOQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103562 SCANS=1128 57.97493 2769.0 72.104713 2772.0 82.412407 3649.0 92.391586 3366.0 93.541313 2898.0 104.300346 3618.0 144.42215 2856.0 158.000534 4250.0 167.418518 3509.0 199.994507 3115.0 227.771866 3450.0 294.114075 6130.0 307.119232 49875.0 322.107239 62134.0 322.180023 3910.0 323.112396 21701.0 338.137604 214599.0 376.924683 3455.0 377.145233 15212.0 418.1492 7143.0 433.172363 5160638.0 435.573486 3851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103563 PEPMASS=188.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-methylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)cc(C)c2c1 INCHI=InChI=1S/C12H13NO/c1-3-9-4-5-11-10(7-9)8(2)6-12(14)13-11/h4-7H,3H2,1-2H3,(H,13,14) INCHIAUX=JFYWBUOEUUZAEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103563 SCANS=1129 51.81039 3538.0 74.217239 3336.0 82.388672 3672.0 84.959839 6816.0 88.021896 4016.0 95.834251 3685.0 103.397873 4167.0 105.942436 4118.0 115.054192 7326.0 140.049194 6992.0 142.064972 258217.0 143.085464 7740.0 159.069397 4075.0 160.075562 15622.0 164.983276 12670.0 165.03421 4978.0 170.096115 221926.0 173.083771 55324.0 186.092026 5599.0 187.100464 4673.0 187.426361 7576.0 187.445831 13695.0 188.106812 19174616.0 188.772873 10631.0 188.791382 7054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103564 PEPMASS=210.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-methylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)cc(C)c2c1 INCHI=InChI=1S/C12H13NO/c1-3-9-4-5-11-10(7-9)8(2)6-12(14)13-11/h4-7H,3H2,1-2H3,(H,13,14) INCHIAUX=JFYWBUOEUUZAEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103564 SCANS=1130 55.472511 2055.0 59.631191 2058.0 85.169273 2353.0 111.334137 2014.0 139.660324 2106.0 151.470322 2289.0 186.966202 2938.0 210.08876 168572.0 228.098923 3677.0 251.113724 2887.0 316.271973 1972.0 379.11145 2142.0 393.309662 2622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103565 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(4-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(F)cc2)cc(OC)c1OC INCHI=InChI=1S/C18H20FNO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=TZZGWONSOUIZGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103565 SCANS=1131 60.820129 2668.0 61.63863 2626.0 81.551193 2968.0 90.333893 2972.0 95.028961 5621.0 96.037079 13593.0 97.044739 17265.0 106.566841 2681.0 109.065063 4885.0 118.674553 4751.0 119.504799 3287.0 123.698914 4889.0 124.055656 5631725.0 124.413597 6223.0 134.312775 2723.0 137.059174 6121.0 146.379761 3007.0 154.062317 182047.0 169.085785 435118.0 211.096313 1476147.0 280.235931 3415.0 334.144531 104856.0 334.205841 5605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103566 PEPMASS=368.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(4-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(F)cc2)cc(OC)c1OC INCHI=InChI=1S/C18H20FNO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=TZZGWONSOUIZGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103566 SCANS=1132 62.568432 2386.0 67.99604 2022.0 107.177757 2430.0 132.03772 2352.0 136.257141 2585.0 185.599457 2404.0 211.948685 2694.0 260.023468 2512.0 319.869324 2258.0 339.392639 2970.0 367.986481 4397.0 374.19928 2669.0 375.272766 2378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103567 PEPMASS=340.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2ccc(C)c(Cl)c2)[nH]1 INCHI=InChI=1S/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=AIEQQFUQUBEGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103567 SCANS=1133 92.375214 13240.0 132.870819 12297.0 167.015915 11013.0 243.068207 15128.0 262.133942 38774.0 283.085785 89983.0 285.079803 14262.0 296.094238 7331474.0 298.09201 48280.0 304.180054 42112.0 305.187469 72278.0 310.109802 192466.0 311.116455 158901.0 312.12619 239141.0 325.12851 21075.0 338.14328 17730.0 338.529846 106799.0 339.14679 54720.0 340.156738 99145104.0 341.796387 102727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103568 PEPMASS=338.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2ccc(C)c(Cl)c2)[nH]1 INCHI=InChI=1S/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=AIEQQFUQUBEGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103568 SCANS=1134 66.74807 2778.0 66.858681 3164.0 69.303879 3159.0 77.901733 4179.0 104.295357 2984.0 120.980827 3080.0 169.420685 3495.0 186.023407 2903.0 232.087814 68598.0 274.134125 5067.0 294.080017 207937.0 302.166901 12981.0 310.111664 22370.0 322.11264 5154.0 336.127075 6080.0 336.520264 6301.0 338.143097 7637905.0 339.778442 6309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103569 PEPMASS=339.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2ccc(C)c(Cl)c2)[nH]1 INCHI=InChI=1S/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=AIEQQFUQUBEGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103569 SCANS=1135 67.994987 2479.0 84.494698 2636.0 186.118149 2712.0 198.111908 3148.0 273.885498 3025.0 284.08963 5313.0 296.094666 15605.0 297.096191 24486.0 298.104279 10424.0 309.096619 5075.0 310.107361 14529.0 311.113892 3901.0 316.49292 4402.0 323.112488 5350.0 324.120209 13719.0 339.14444 3067389.0 339.648163 5361.0 340.157043 37440.0 360.868042 2624.0 671.712708 3111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103570 PEPMASS=374.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2ccc(C)c(Cl)c2)[nH]1 INCHI=InChI=1S/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=AIEQQFUQUBEGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103570 SCANS=1136 53.71767 2339.0 60.29187 2439.0 61.472439 2124.0 61.987888 60901.0 66.746887 3341.0 68.87011 2105.0 73.124939 2350.0 84.214996 2131.0 90.753593 2504.0 92.385033 2550.0 92.591331 2208.0 98.064827 2459.0 150.101181 2257.0 156.119049 2581.0 178.478455 2864.0 208.831833 12460.0 251.105148 2622.0 338.143127 499297.0 368.741333 2532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103571 PEPMASS=339.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2ccc(C)c(Cl)c2)[nH]1 INCHI=InChI=1S/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=AIEQQFUQUBEGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103571 SCANS=1137 67.994987 2479.0 84.494698 2636.0 186.118149 2712.0 198.111908 3148.0 273.885498 3025.0 284.08963 5313.0 296.094666 15605.0 297.096191 24486.0 298.104279 10424.0 309.096619 5075.0 310.107361 14529.0 311.113892 3901.0 316.49292 4402.0 323.112488 5350.0 324.120209 13719.0 339.14444 3067389.0 339.648163 5361.0 340.157043 37440.0 360.868042 2624.0 671.712708 3111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103572 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-DIMETHOXYFLAVONE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=BZKORUNDAHVLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103572 SCANS=1138 68.855904 7986.0 72.256363 4870.0 84.959686 49006.0 92.367973 6157.0 105.03347 168949.0 119.049294 30087.0 123.044083 5762.0 135.04361 68659.0 149.059448 6360.0 150.77858 5488.0 151.039368 23456.0 163.039597 7859.0 168.041382 8261.0 177.054535 6593.0 181.064682 88818.0 195.080978 29176.0 197.060135 11318.0 209.911957 9492.0 211.075027 38479.0 225.054504 7210.0 226.0625 8027.0 227.106293 53538.0 234.991852 21076.0 239.069885 79267.0 240.077667 438223.0 251.023148 19579.0 251.069916 7164.0 253.003326 47115.0 253.04509 6771.0 259.961456 8475.0 260.029541 36584.0 267.065002 3003462.0 268.072754 7221200.0 270.052399 48244.0 281.081055 23821.0 281.872375 30130.0 282.085571 47198.0 283.096161 33548782.0 284.328644 24336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103573 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-DIMETHOXYFLAVONE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=BZKORUNDAHVLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103573 SCANS=1139 50.763821 2817.0 66.746384 3472.0 92.382607 3215.0 105.033257 31106.0 118.044113 2909.0 135.043503 4897.0 136.217682 3373.0 181.064331 12824.0 195.081055 5534.0 211.074692 3539.0 213.287399 4032.0 227.10585 7163.0 239.069107 13483.0 240.077179 89105.0 240.102478 5832.0 267.064545 612420.0 268.072296 1510256.0 270.051666 13916.0 281.080444 4622.0 282.626099 3839.0 283.095795 7676598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103574 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-DIMETHOXYFLAVONE CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=BZKORUNDAHVLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103574 SCANS=1140 51.420269 3333.0 60.529942 2969.0 64.331284 3417.0 70.200706 2676.0 73.851997 3374.0 74.820099 2770.0 80.083023 3124.0 89.075256 3208.0 90.977043 4131.0 290.054535 145004.0 303.061615 3880.0 303.67337 4830.0 303.709656 11382.0 304.067444 5391.0 305.077972 12550328.0 306.456268 7262.0 323.088135 124822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103575 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-DIMETHOXYFLAVONE CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=BZKORUNDAHVLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103575 SCANS=1141 53.640739 2278.0 58.447411 2822.0 89.956047 2800.0 90.976341 12405.0 91.053963 4661.0 95.830063 2397.0 118.655907 2733.0 150.366211 2839.0 178.053802 2877.0 199.237518 2798.0 290.053131 36606.0 304.071167 3982.0 305.077484 3653699.0 305.302612 23866.0 323.087738 32782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103576 PEPMASS=281.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6-DIMETHOXYFLAVONE CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=BZKORUNDAHVLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103576 SCANS=1142 58.65134 2278.0 64.926453 2175.0 66.751266 2426.0 73.962822 2592.0 96.995453 2039.0 108.021782 45140.0 118.669579 2615.0 123.045448 17563.0 131.049973 4220.0 136.478958 2369.0 157.984879 2334.0 216.922043 45088.0 222.067657 2704.0 234.932922 108156.0 234.959579 3816.0 236.048111 52813.0 238.064133 12588.0 251.070404 47102.0 253.088272 2100.0 264.15802 3014.0 266.057922 37433.0 280.93866 16580.0 281.046448 5727.0 281.081512 93465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103577 PEPMASS=344.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dodecanoylcarnitine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C INCHI=InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/p+1/t17-/m1/s1 INCHIAUX=FUJLYHJROOYKRA-QGZVFWFLSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103577 SCANS=1143 57.03426 5890098.0 57.07066 5885272.0 57.503639 1410572.0 60.081501 76376608.0 62.222752 1129431.0 71.086227 5706732.0 73.942268 1309202.0 83.085732 1639099.0 85.029022 606531840.0 85.101646 2675007.0 95.086037 7305306.0 104.268547 1497131.0 109.10144 5363378.0 144.101715 16843922.0 183.17421 15963210.0 201.185516 1886572.0 215.250198 1378034.0 285.205811 65799616.0 344.279175 818008576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103578 PEPMASS=366.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dodecanoylcarnitine CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C INCHI=InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/p+1/t17-/m1/s1 INCHIAUX=FUJLYHJROOYKRA-QGZVFWFLSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103578 SCANS=1144 52.492981 4031.0 58.218239 4197.0 66.738426 4482.0 75.344788 4960.0 100.112167 5718.0 107.010849 56697.0 107.588242 5343.0 131.138092 4374.0 181.488144 4586.0 307.187683 1860594.0 314.568817 4747.0 348.213013 6677.0 352.428101 4865.0 366.261292 657682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103579 PEPMASS=266.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-phenylhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(-c3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C17H15NO2/c1-10-8-11(2)14-13(9-10)18-17(20)15(16(14)19)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,18,19,20) INCHIAUX=PPLSLNORHQCJDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103579 SCANS=1145 52.936111 3297.0 54.214001 4047.0 66.744537 3530.0 78.093933 3468.0 87.986816 3535.0 91.054466 6484.0 105.033241 28539.0 120.081146 3596.0 142.065094 23112.0 148.075729 115596.0 160.075134 40819.0 170.060165 20534.0 174.054581 9221.0 178.079025 5327.0 193.100601 25011.0 204.080795 14542.0 205.086441 30269.0 207.10498 7450.0 210.125275 4840.0 219.103653 6430.0 220.111298 99335.0 230.095459 18508.0 233.083282 186422.0 246.091888 7674.0 247.096939 5529.0 248.10643 787920.0 250.088074 7829.0 251.093903 22072.0 264.10321 6599.0 264.989868 5710.0 265.109283 20045.0 266.117004 20758894.0 267.251556 6894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103580 PEPMASS=264.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-phenylhydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(-c3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C17H15NO2/c1-10-8-11(2)14-13(9-10)18-17(20)15(16(14)19)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,18,19,20) INCHIAUX=PPLSLNORHQCJDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103580 SCANS=1146 55.29142 2344.0 92.385834 4252.0 104.294373 3865.0 116.050598 18921.0 117.034569 29671.0 118.663567 3363.0 129.756714 3158.0 136.218246 3313.0 146.061035 5928.0 167.579361 2853.0 202.771362 2804.0 220.113358 59492.0 236.109451 3854.0 243.987534 4111.0 249.078049 2645.0 262.980743 4664.0 264.103088 3892537.0 264.397522 3452.0 265.232086 4150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103581 PEPMASS=288.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-phenylhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(-c3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C17H15NO2/c1-10-8-11(2)14-13(9-10)18-17(20)15(16(14)19)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,18,19,20) INCHIAUX=PPLSLNORHQCJDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103581 SCANS=1147 54.504028 2073.0 83.443489 2618.0 90.119003 2559.0 120.35482 2115.0 125.751518 2180.0 156.009705 2594.0 288.098969 1849718.0 306.107849 8981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103582 PEPMASS=356.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrahydropalmatine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103582 SCANS=1148 54.73941 13121.0 63.859219 29916.0 63.862549 22177.0 79.054253 29337.0 79.162956 11959.0 103.05455 20995.0 104.490089 13793.0 105.07 158928.0 107.049667 17008.0 120.056717 30862.0 133.064529 156884.0 134.072769 59368.0 135.044312 14950.0 135.080032 145766.0 136.052368 33296.0 137.059143 18217.0 139.075821 20585.0 148.075226 53976.0 150.067474 1487702.0 151.075409 583571.0 161.059464 13752.0 161.082687 22820.0 164.083054 22397.0 165.090973 8358687.0 166.085739 17789.0 174.069031 21222.0 175.076248 23248.0 176.070251 270782.0 177.077927 380969.0 177.093246 22128.0 179.108383 23360.0 189.091568 240850.0 190.086014 903063.0 191.093735 56795.0 192.10173 34492712.0 204.101181 247562.0 205.1091 364423.0 210.957565 21541.0 265.122406 25187.0 281.115387 21004.0 293.116028 208054.0 294.12088 19802.0 295.132721 60282.0 296.140228 70625.0 303.390625 18937.0 306.152954 19326.0 308.13916 428628.0 309.107117 107628.0 310.142487 66099.0 312.163696 150351.0 322.142303 201078.0 323.152405 109509.0 324.130249 79776.0 324.160156 117149.0 326.139709 196419.0 327.159271 113039.0 339.157013 204543.0 340.153717 919211.0 341.161682 552159.0 346.033081 31492.0 354.170013 24988.0 354.426636 21129.0 356.185089 81641200.0 374.024506 25907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103583 PEPMASS=355.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrahydropalmatine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103583 SCANS=1149 66.059227 2586.0 92.361549 2590.0 121.55027 2519.0 123.07859 2870.0 143.504303 2493.0 165.091034 12767.0 176.959641 2618.0 192.102142 41766.0 258.861938 2689.0 308.899414 5735.0 309.008423 3183.0 311.147736 22389.0 311.181671 2693.0 321.131836 24976.0 323.147217 5686.0 325.125397 11289.0 327.016754 42714.0 331.915497 10530.0 338.13739 5210.0 339.142181 146545.0 340.148804 39836.0 345.027954 128044.0 353.158417 11955.0 355.012329 123458.0 355.173065 1975959.0 356.185272 126761.0 363.03891 5447.0 373.022919 112474.0 396.038513 6177.0 446.640259 2650.0 523.892639 3401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103584 PEPMASS=263.107 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl){2-[4-(4-phenyl(1,3-thiazol-2-yl))piperazinyl]quinazolin- 4-yl}amine CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccccc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H28N6O2S/c1-36-21-12-13-24(26(18-21)37-2)30-27-22-10-6-7-11-23(22)31-28(33-27)34-14-16-35(17-15-34)29-32-25(19-38-29)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,33) INCHIAUX=RCVVYGVSUSFWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103584 SCANS=1150 65.68058 3363.0 70.065369 34042.0 73.952377 4177.0 74.096649 4269.0 91.054237 117842.0 95.04921 5069.0 102.046211 47021.0 104.048843 6944.0 104.2798 3927.0 104.337769 3689.0 104.829063 4409.0 115.053627 3812.0 118.064972 4355.0 122.059334 4989.0 124.075531 27453.0 125.059212 3937.0 134.018555 6986.0 135.026062 266760.0 136.028976 4674.0 137.060013 7345.0 138.054581 113456.0 138.0672 112087.0 145.076889 3953.0 146.065155 19439.0 147.055435 14301.0 150.036301 33115.0 152.070221 23447.0 153.078094 293342.0 154.082962 6924.0 154.566345 19392.0 157.063828 5446.0 159.073288 16588.0 160.02063 9179.0 162.037201 17232.0 162.078537 17445.0 167.574631 24749.0 170.070984 34216.0 172.087021 24658.0 173.081711 44182.0 174.036896 4252.0 174.069077 70046.0 174.08577 6327.0 174.571426 6012.0 175.045059 92559.0 175.086334 21617.0 175.51503 3891.0 176.016174 14833.0 176.039627 253528.0 177.047379 118814.0 184.087158 17035.0 185.081802 21162.0 186.566971 14515.0 187.068527 4464.0 187.097443 14762.0 188.052002 5684.0 189.047501 740114.0 190.050583 34441.0 201.04776 115446.0 202.055496 121938.0 203.063248 258401.0 204.069275 20602.0 207.883011 24307.0 215.064056 49989.0 216.071274 6332.0 217.078079 7674.0 220.087097 22488.0 229.077774 23238.0 230.07518 5723.0 234.086227 140974.0 234.586441 19602.0 235.073837 4909.0 236.081863 5147.0 239.104385 5119.0 239.581207 5792.0 240.086105 53066.0 240.587997 4698.0 241.096329 20193.0 241.584747 48063.0 244.089142 23742.0 245.087173 6646.0 246.105194 250683.0 247.092834 301437.0 247.550537 4292.0 247.595901 63955.0 248.082916 163873.0 248.584671 24700.0 249.089523 17137.0 250.064316 4829.0 250.09697 31784.0 255.090256 175571.0 255.594238 350877.0 256.096405 45427.0 262.005798 24932.0 262.099701 27610.0 262.601196 54832.0 263.106262 16816386.0 263.607666 2763928.0 264.213867 20846.0 265.083282 20428.0 265.110779 12162.0 266.090515 56406.0 271.09729 30930.0 277.104797 5652.0 279.124359 34438.0 280.106903 136416.0 281.130249 11671.0 282.108582 8633.0 283.618652 18968.0 289.108002 16278.0 291.124237 50415.0 293.139465 7987.0 294.12027 8245.0 295.11792 61741.0 296.122894 8256.0 297.131226 5578.0 305.140228 34933.0 307.118195 288415.0 308.122803 38945.0 309.133942 109904.0 310.1409 17286.0 321.133789 154471.0 322.140839 80923.0 323.148163 86752.0 334.141968 7655.0 335.149017 30393.0 349.165894 34229.0 350.160583 55581.0 354.133087 26775.0 359.162384 28290.0 391.186829 207282.0 392.192017 28763.0 456.146942 6985.0 525.200928 7744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103585 PEPMASS=525.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl){2-[4-(4-phenyl(1,3-thiazol-2-yl))piperazinyl]quinazolin- 4-yl}amine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccccc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H28N6O2S/c1-36-21-12-13-24(26(18-21)37-2)30-27-22-10-6-7-11-23(22)31-28(33-27)34-14-16-35(17-15-34)29-32-25(19-38-29)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,33) INCHIAUX=RCVVYGVSUSFWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103585 SCANS=1151 58.350861 24163.0 65.797119 4806.0 126.13063 4503.0 135.026199 10668.0 148.051422 17157.0 157.805389 4477.0 160.074417 20278.0 162.03688 7204.0 170.070724 27609.0 171.078979 19096.0 176.052567 18834.0 197.094238 5739.0 203.063263 946020.0 205.042374 6106.0 229.078751 455897.0 230.072998 7492.0 255.111053 27300.0 265.080444 6200.0 265.107941 100586.0 266.092224 49842.0 266.957428 5272.0 267.112823 56218.0 277.107819 9385.0 278.089355 4835.0 280.10675 36493.0 281.127014 34419.0 282.110992 23783.0 290.115906 32434.0 291.122955 644770.0 292.130737 8185.0 293.10257 303004.0 295.118164 212788.0 297.135315 46986.0 306.115936 15949.0 307.117676 239535.0 308.125671 1830507.0 309.132416 52695.0 317.139984 20683.0 319.11795 98235.0 321.133698 57560.0 323.14917 5070831.0 331.100006 28289.0 333.134979 25475.0 334.141083 420053.0 335.136902 21066.0 349.164734 1015216.0 350.160187 149060.0 372.127625 20861.0 456.148132 60034.0 467.13678 9964.0 482.164856 76417.0 495.160004 8985.0 508.176605 41610.0 510.182983 23751.0 522.035156 6212.0 522.115967 20511.0 523.189209 16820.0 525.205322 18745672.0 528.317688 20708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103586 PEPMASS=523.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl){2-[4-(4-phenyl(1,3-thiazol-2-yl))piperazinyl]quinazolin- 4-yl}amine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccccc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H28N6O2S/c1-36-21-12-13-24(26(18-21)37-2)30-27-22-10-6-7-11-23(22)31-28(33-27)34-14-16-35(17-15-34)29-32-25(19-38-29)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,33) INCHIAUX=RCVVYGVSUSFWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103586 SCANS=1152 50.001122 2410.0 60.386238 2755.0 73.653397 2518.0 73.961731 2628.0 98.910133 3065.0 112.985352 11374.0 160.609634 2703.0 175.033249 60377.0 185.416168 3748.0 201.049545 3959.0 275.094147 11100.0 289.108826 4775.0 291.088196 4764.0 292.095734 4962.0 305.101593 6478.0 306.112915 5769.0 307.119446 43882.0 321.13559 6082.0 332.127075 5943.0 465.149628 44574.0 493.145264 90620.0 508.169556 51530.0 523.19165 940460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103587 PEPMASS=329.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-7,2',4'-trimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O6/c1-21-10-5-7-13(14(8-10)23-3)18-17(20)16(19)12-6-4-11(22-2)9-15(12)24-18/h4-9,20H,1-3H3 INCHIAUX=CPSQIOPVWINXFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103587 SCANS=1153 56.67017 4454.0 59.881199 3802.0 60.025459 4558.0 65.966621 4186.0 67.215393 3575.0 67.92498 3991.0 82.387207 4855.0 93.817909 3974.0 97.55294 4516.0 98.984283 66390.0 109.064774 29597.0 121.064903 70581.0 124.05191 9069.0 135.044174 588694.0 137.059891 2551137.0 138.068207 53161.0 139.075287 5629.0 149.059738 42644.0 151.039093 1281543.0 151.075562 138947.0 156.578857 4251.0 163.039093 1224437.0 164.047302 54935.0 165.054794 835331.0 174.992599 20161.0 177.054947 41388.0 178.062897 7437.0 179.070648 23651.0 181.050018 111472.0 190.026215 8653.0 191.033798 30878.0 205.048691 21800.0 208.037537 41430.0 212.426422 4540.0 213.091248 22538.0 214.09903 5473.0 225.089844 10207.0 226.062302 9339.0 227.070297 6739.0 230.094528 40780.0 238.063812 5485.0 241.085648 162611.0 242.094498 5739.0 245.117218 158022.0 255.062744 4844.0 258.089783 9001.0 268.07608 7788.0 269.080841 386553.0 270.089996 58806.0 271.061768 35366.0 273.111969 1437359.0 281.040802 8176.0 282.052551 6802.0 283.093994 49511.0 285.075592 406000.0 286.08252 67343.0 296.065796 41847.0 297.075562 991154.0 298.086365 7941.0 299.057465 9501.0 300.098999 561032.0 301.107574 40205.0 311.09137 56243.0 314.078003 869443.0 327.56427 9807.0 329.101715 25994896.0 330.650574 11329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103588 PEPMASS=351.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-7,2',4'-trimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O6/c1-21-10-5-7-13(14(8-10)23-3)18-17(20)16(19)12-6-4-11(22-2)9-15(12)24-18/h4-9,20H,1-3H3 INCHIAUX=CPSQIOPVWINXFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103588 SCANS=1154 52.25312 3138.0 53.307419 3288.0 53.547939 3378.0 62.090641 3762.0 66.094063 3319.0 78.699913 4225.0 100.037804 3598.0 108.250343 4381.0 130.034973 4033.0 135.080154 15852.0 136.200287 4309.0 203.992157 3909.0 209.543533 4690.0 328.003326 13373.0 336.059723 62738.0 351.083649 18287960.0 369.096558 42190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103589 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(2,4-dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)c(C)c1 INCHI=InChI=1S/C18H15NO3/c1-11-7-8-15(12(2)9-11)19-10-14-17(20)13-5-3-4-6-16(13)22-18(14)21/h3-10,19H,1-2H3/b14-10- INCHIAUX=QPJSCGCYCXVKPC-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103589 SCANS=1155 63.673401 2153.0 66.405647 2458.0 73.951874 2625.0 76.823349 2094.0 86.639282 2457.0 97.623093 2478.0 103.909233 2309.0 104.289284 2822.0 111.871231 2608.0 117.057098 3209.0 120.080811 47052.0 121.028358 58426.0 122.985619 2246.0 132.080597 33165.0 153.331375 2586.0 159.091553 11071.0 163.038452 9315.0 174.091248 151880.0 175.038727 12683.0 191.033524 62282.0 200.07074 19478.0 218.058365 5368.0 218.080872 111966.0 218.105225 3655.0 240.61554 2328.0 276.10141 10037.0 277.085663 5176.0 288.544159 2976.0 294.112 1781129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103590 PEPMASS=292.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[(2,4-dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)c(C)c1 INCHI=InChI=1S/C18H15NO3/c1-11-7-8-15(12(2)9-11)19-10-14-17(20)13-5-3-4-6-16(13)22-18(14)21/h3-10,19H,1-2H3/b14-10- INCHIAUX=QPJSCGCYCXVKPC-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103590 SCANS=1156 65.366241 2171.0 84.905632 2416.0 117.034554 25761.0 121.017181 2428.0 130.065979 3986.0 145.029419 9732.0 146.061523 4005.0 161.024948 20218.0 172.076874 71927.0 220.66777 2269.0 248.1082 12604.0 271.985016 3622.0 274.087311 8715.0 292.098236 797925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103591 PEPMASS=316.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(2,4-dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)c(C)c1 INCHI=InChI=1S/C18H15NO3/c1-11-7-8-15(12(2)9-11)19-10-14-17(20)13-5-3-4-6-16(13)22-18(14)21/h3-10,19H,1-2H3/b14-10- INCHIAUX=QPJSCGCYCXVKPC-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103591 SCANS=1157 95.365807 2127.0 118.658234 2749.0 141.925385 2371.0 146.05986 4301.0 279.617249 2498.0 316.093872 418992.0 334.103943 15398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103592 PEPMASS=336.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indol-3-yl 4-(4-methoxyphenyl)piperazinyl ketone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1 INCHI=InChI=1S/C20H21N3O2/c1-25-16-8-6-15(7-9-16)22-10-12-23(13-11-22)20(24)18-14-21-19-5-3-2-4-17(18)19/h2-9,14,21H,10-13H2,1H3 INCHIAUX=CWHFENCDPWUVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103592 SCANS=1158 64.233231 3563.0 89.038544 3445.0 91.271652 3080.0 91.825447 3140.0 104.298813 3675.0 116.049217 5598.0 118.310966 3347.0 119.072563 18835.0 122.059998 18759.0 133.051849 19275.0 134.059967 7486.0 136.075424 7435.0 144.044189 3310923.0 145.046997 3654.0 145.088409 4819.0 148.0755 58551.0 149.083145 39487.0 150.091064 185616.0 162.091278 28552.0 163.095169 28604.0 176.106491 80078.0 178.109344 4289.0 187.083923 3823.0 191.117691 27903.0 192.440323 7552.0 193.13324 8331099.0 193.830032 11369.0 263.616455 3516.0 294.85437 3533.0 336.169525 838549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103593 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indol-3-yl 4-(4-methoxyphenyl)piperazinyl ketone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1 INCHI=InChI=1S/C20H21N3O2/c1-25-16-8-6-15(7-9-16)22-10-12-23(13-11-22)20(24)18-14-21-19-5-3-2-4-17(18)19/h2-9,14,21H,10-13H2,1H3 INCHIAUX=CWHFENCDPWUVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103593 SCANS=1159 53.818829 2533.0 54.015148 2886.0 70.69059 2390.0 76.885117 2804.0 92.392067 3958.0 107.036568 12235.0 108.653488 2897.0 116.050461 39604.0 120.045464 124274.0 129.974411 12687.0 131.035965 4603.0 133.053299 21682.0 142.06636 7021.0 147.056305 20448.0 171.055527 5248.0 175.087952 22402.0 176.095108 24220.0 183.056244 10045.0 185.070557 13351.0 197.055115 3209.0 197.072144 61704.0 203.081909 6429.0 207.84877 15606.0 211.086395 4011.0 319.132477 852536.0 334.156281 2545709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103594 PEPMASS=358.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indol-3-yl 4-(4-methoxyphenyl)piperazinyl ketone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1 INCHI=InChI=1S/C20H21N3O2/c1-25-16-8-6-15(7-9-16)22-10-12-23(13-11-22)20(24)18-14-21-19-5-3-2-4-17(18)19/h2-9,14,21H,10-13H2,1H3 INCHIAUX=CWHFENCDPWUVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103594 SCANS=1160 54.111931 2459.0 82.408234 2867.0 86.083527 2118.0 104.296997 2653.0 121.064651 4617.0 132.599899 2380.0 160.130203 2403.0 189.847519 2711.0 207.85379 13482.0 224.142441 4256.0 228.14917 2526.0 282.942596 3258.0 340.173737 3638.0 358.151733 1645128.0 376.161774 21727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103595 PEPMASS=380.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indol-3-yl 4-(4-methoxyphenyl)piperazinyl ketone CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1 INCHI=InChI=1S/C20H21N3O2/c1-25-16-8-6-15(7-9-16)22-10-12-23(13-11-22)20(24)18-14-21-19-5-3-2-4-17(18)19/h2-9,14,21H,10-13H2,1H3 INCHIAUX=CWHFENCDPWUVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103595 SCANS=1161 60.53244 2181.0 61.11055 2814.0 64.923508 2640.0 70.244728 2104.0 126.084106 2344.0 138.176926 2220.0 174.955399 12164.0 174.971283 3042.0 175.959518 9570.0 242.945648 3586.0 243.94754 4207.0 246.254517 2193.0 319.132446 14785.0 334.156189 75520.0 334.200806 3146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103596 PEPMASS=230.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-methylquinoline-4-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)nc2ccccc2c1C(=O)O INCHI=InChI=1S/C13H11NO3/c1-7-11(8(2)15)12(13(16)17)9-5-3-4-6-10(9)14-7/h3-6H,1-2H3,(H,16,17) INCHIAUX=HIPCSIUQHLNUFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103596 SCANS=1162 58.788841 3535.0 71.938721 3196.0 93.46933 3931.0 104.049492 4066.0 104.297897 3485.0 110.365463 3784.0 118.063766 3551.0 119.073112 4542.0 126.722603 2994.0 142.064468 7223.0 143.073837 21255.0 144.080612 78016.0 144.092514 6188.0 147.067184 4317.0 158.059311 6225.0 158.095932 42638.0 168.080429 16477.0 175.062042 17530.0 177.704987 4122.0 184.075211 103139.0 186.091003 1771783.0 188.070068 33756.0 202.085678 83486.0 211.971222 7953.0 212.070068 251811.0 229.157822 4046.0 229.182098 16619.0 230.080704 13694080.0 230.985489 16736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103597 PEPMASS=228.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-methylquinoline-4-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)nc2ccccc2c1C(=O)O INCHI=InChI=1S/C13H11NO3/c1-7-11(8(2)15)12(13(16)17)9-5-3-4-6-10(9)14-7/h3-6H,1-2H3,(H,16,17) INCHIAUX=HIPCSIUQHLNUFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103597 SCANS=1163 59.840279 2303.0 72.00705 2018.0 73.925758 2284.0 78.918579 4417.0 80.876534 1949.0 92.400749 2722.0 109.472343 2001.0 138.487106 2418.0 142.066284 436449.0 143.909241 2818.0 161.236725 2204.0 184.076981 571176.0 194.573807 2253.0 228.066925 10299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103598 PEPMASS=252.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-methylquinoline-4-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)nc2ccccc2c1C(=O)O INCHI=InChI=1S/C13H11NO3/c1-7-11(8(2)15)12(13(16)17)9-5-3-4-6-10(9)14-7/h3-6H,1-2H3,(H,16,17) INCHIAUX=HIPCSIUQHLNUFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103598 SCANS=1164 51.216438 2061.0 59.731541 2137.0 82.406311 2543.0 119.393402 2063.0 122.180931 2192.0 124.554749 2235.0 147.971069 2290.0 208.072968 69024.0 226.083252 2203.0 228.921173 2530.0 229.074493 17469.0 247.085587 3657.0 252.064484 6866.0 252.098145 2417.0 257.147949 2146.0 356.860565 2194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103599 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4',5,7-Trimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3 INCHIAUX=ZXJJBDHPUHUUHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103599 SCANS=1165 57.608372 5259.0 57.79908 4740.0 69.302933 4917.0 76.360893 11225.0 76.365273 9021.0 78.282867 33452.0 83.012573 6603.0 86.332718 5224.0 91.053963 7457.0 98.045929 4914.0 104.271561 5798.0 133.064621 12121.0 135.044373 8429.0 159.043777 47060.0 166.027069 6840.0 181.049896 58204.0 209.346832 10976.0 248.899033 20956.0 253.085236 27094.0 255.065292 88996.0 268.072845 144227.0 269.080231 1136093.0 270.087585 235126.0 281.084015 9290.0 282.087891 24868.0 283.061401 10489.0 297.075226 491413.0 298.08313 8060954.0 300.06012 60040.0 311.091949 24490.0 311.686188 12152.0 313.106445 47080532.0 314.567474 7592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103600 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4',5,7-Trimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3 INCHIAUX=ZXJJBDHPUHUUHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103600 SCANS=1166 52.539371 2981.0 58.306438 3212.0 59.46051 2939.0 82.381607 4185.0 107.454674 3077.0 118.628998 3302.0 154.429565 3686.0 268.940094 3758.0 291.061005 4887.0 320.064484 104950.0 333.071655 5132.0 333.507172 14148.0 334.081604 5269.0 335.088562 13819937.0 335.213257 408509.0 336.682098 13820.0 353.097504 52362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103601 PEPMASS=323.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(adamantanylmethyl)indol-3-yl-N-methylcarboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C21H26N2O/c1-23(20(24)18-12-22-19-5-3-2-4-17(18)19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,22H,6-11,13H2,1H3 INCHIAUX=DBKBMJCKFGJAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103601 SCANS=1167 58.178108 76533.0 67.054626 900805.0 72.611763 68887.0 79.054489 197575.0 81.07003 1722309.0 93.069878 2853598.0 97.849281 89256.0 107.085403 1684887.0 118.064262 91978.0 118.671806 135539.0 118.68084 81124.0 121.101143 1254014.0 137.546066 76915.0 139.972824 87160.0 144.044144 35791716.0 149.132217 44291304.0 157.076019 478826.0 159.611252 79078.0 175.085831 1352615.0 180.174332 39505156.0 206.154358 130547.0 224.392227 82831.0 321.710724 166701.0 323.210938 363376992.0 324.716461 339963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103602 PEPMASS=645.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(adamantanylmethyl)indol-3-yl-N-methylcarboxamide CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C21H26N2O/c1-23(20(24)18-12-22-19-5-3-2-4-17(18)19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,22H,6-11,13H2,1H3 INCHIAUX=DBKBMJCKFGJAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103602 SCANS=1168 55.167561 4272.0 55.743401 4474.0 66.752258 5524.0 67.054642 5340.0 79.054413 4383.0 79.316917 3852.0 81.070099 6125.0 82.40905 4611.0 84.197456 3927.0 93.070038 17601.0 107.085564 7836.0 131.396347 3875.0 132.577942 4584.0 136.233032 3963.0 144.044083 460811.0 149.132187 610840.0 175.086121 23125.0 180.174316 801438.0 185.424683 4530.0 321.715515 4762.0 323.210938 11031040.0 324.718262 4664.0 580.219727 4450.0 606.269043 4231.0 645.414673 307136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103603 PEPMASS=321.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(adamantanylmethyl)indol-3-yl-N-methylcarboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C21H26N2O/c1-23(20(24)18-12-22-19-5-3-2-4-17(18)19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,22H,6-11,13H2,1H3 INCHIAUX=DBKBMJCKFGJAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103603 SCANS=1169 54.79248 2549.0 55.24506 2943.0 67.494476 2174.0 73.314697 2665.0 74.845779 2611.0 115.726433 2706.0 116.928123 11386.0 174.434982 2974.0 174.956116 2896.0 180.725494 2749.0 204.989334 3074.0 208.927689 4650.0 208.951126 6135.0 239.514069 2940.0 254.985977 26835.0 272.800964 2820.0 276.954102 2901.0 320.977936 71873.0 321.197113 3471690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103604 PEPMASS=367.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(adamantanylmethyl)indol-3-yl-N-methylcarboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C21H26N2O/c1-23(20(24)18-12-22-19-5-3-2-4-17(18)19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,22H,6-11,13H2,1H3 INCHIAUX=DBKBMJCKFGJAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103604 SCANS=1170 92.415283 2682.0 98.934273 2047.0 136.264816 3168.0 180.988434 3697.0 188.73494 2555.0 216.989548 3247.0 230.986725 3353.0 306.976501 3018.0 316.980042 3644.0 321.197021 106631.0 349.347015 2392.0 366.979523 125327.0 367.165863 17235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103605 PEPMASS=164.107 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hydroquinidine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 INCHIAUX=LJOQGZACKSYWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103605 SCANS=1171 54.5877 3700.0 55.054699 181810.0 56.050018 26533.0 56.05814 6413.0 57.070351 72211.0 67.054619 43291.0 68.049767 85312.0 69.070236 1790210.0 70.065666 7542.0 70.07357 49731.0 71.085533 4777.0 72.081383 3844.0 80.049797 18681.0 81.070122 16144.0 82.065361 2586921.0 83.068573 55774.0 83.073219 66894.0 83.085762 38769.0 84.080971 118062.0 84.08654 5549.0 84.959824 47062.0 85.084351 3857.0 85.963333 22760.0 86.768593 3750.0 89.856934 3417.0 92.54142 8234.0 93.070282 13120.0 96.08075 71849.0 96.093239 3856.0 97.089157 28573.0 97.101227 21805.0 98.096497 88652.0 101.054398 6314.0 102.969597 6407.0 106.046913 4755.0 107.05468 31219.0 108.080963 9489.0 109.052101 68589.0 109.553596 4812.0 110.096397 2692815.0 111.099228 98748.0 111.752571 4720.0 112.111977 14972.0 113.054459 26856.0 115.052177 473686.0 115.55381 42236.0 116.059959 695612.0 116.561661 59147.0 122.059662 41279.0 122.560387 4392.0 124.111938 79039.0 127.070953 5010.0 129.067307 43796.0 134.07811 5605.0 136.075378 62211.0 136.197021 3805.0 138.128387 4719.0 139.135666 51648.0 143.083633 56873.0 146.058777 4781.0 148.039124 9746.0 150.090897 28034.0 155.101456 6917.0 156.595551 7925.0 157.956543 3767.0 158.059921 129609.0 159.067444 9012.0 160.075623 287166.0 161.047485 7169.0 161.079315 19251.0 163.563019 15578.0 164.106934 14624648.0 164.608475 1949641.0 171.124985 9218.0 174.054749 311318.0 174.091919 6620.0 175.057693 22295.0 184.076004 26005.0 184.620026 53178.0 185.121735 9297.0 188.070496 571032.0 188.093292 64628.0 188.404663 4490.0 189.0784 5184763.0 189.101425 868603.0 190.082855 455377.0 190.104996 53255.0 191.087814 6915.0 199.087357 5731.0 200.070328 17448.0 202.08493 4701.0 209.592026 17854.0 213.101181 5136.0 215.081482 20161.0 216.101303 44306.0 217.096893 2087192.0 218.100082 150397.0 229.096649 7189.0 231.112686 41347.0 243.113083 21748.0 257.127319 5696.0 271.143616 18373.0 285.158539 68845.0 298.180939 5392.0 327.206787 6360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103606 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hydroquinidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 INCHIAUX=LJOQGZACKSYWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103606 SCANS=1172 55.05471 143051.0 55.05743 8005.0 56.050049 19358.0 56.336689 4653.0 58.065578 45800.0 63.840279 5002.0 67.05471 40406.0 68.049744 5889.0 69.070213 71813.0 70.065582 21758.0 74.614517 3812.0 80.049767 7970.0 81.070198 10701.0 82.065308 93214.0 83.073967 5708.0 83.08567 107598.0 83.090927 4689.0 84.081009 97788.0 93.070343 5635.0 95.085648 46470.0 96.081078 20731.0 97.101219 5135.0 98.096321 123384.0 98.984077 36146.0 107.085167 9081.0 108.08062 48160.0 109.101303 10982.0 110.096321 209260.0 111.080711 11357.0 112.111816 51394.0 115.105278 6007.0 118.646698 4142.0 122.096741 21165.0 123.104027 11049.0 124.111969 146711.0 126.127434 95800.0 134.09642 7522.0 136.075409 8723.0 136.111786 160603.0 137.120102 21835.0 138.127731 86625.0 140.143265 30824.0 147.103348 5489.0 150.128006 20119.0 154.121796 9416.0 157.965424 4902.0 160.075516 673590.0 162.091095 107323.0 168.121582 9753.0 168.138031 279836.0 172.075287 228093.0 173.084229 38615.0 174.090607 99336.0 174.991898 25952.0 180.080521 5451.0 183.066864 6270.0 184.075485 647329.0 185.08345 23889.0 186.091095 425791.0 187.099243 18482.0 188.070923 23979.0 188.106735 9911.0 189.077148 34390.0 196.074814 39850.0 197.082718 33988.0 198.091293 231125.0 199.084549 45864.0 200.107162 44729.0 202.0858 50943.0 204.10022 7246.0 210.090637 72344.0 212.10762 43311.0 213.102356 72141.0 214.084991 7995.0 215.117416 6482.0 224.108292 41608.0 225.102493 27679.0 226.122543 114136.0 227.117294 249707.0 228.139923 21930.0 236.105362 36201.0 237.116531 9894.0 238.123779 55778.0 239.118439 29643.0 240.138763 31001.0 241.134552 7994.0 250.121735 10686.0 251.001007 7769.0 251.119553 10518.0 252.138245 35197.0 253.133148 409388.0 254.153763 64494.0 264.139435 17162.0 265.136261 7305.0 266.153534 184712.0 267.15033 33456.0 268.169647 37169.0 270.182526 6190.0 277.168213 7623.0 278.153259 10675.0 280.169098 177570.0 281.164551 379237.0 282.18512 30354.0 292.170776 47038.0 294.171539 9796.0 298.178375 10480.0 299.211365 94315.0 307.180115 23902.0 309.195496 2554591.0 312.180908 33808.0 325.671509 35405.0 327.206055 32528492.0 328.751251 34580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103607 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3 INCHIAUX=OPHKKQQCOYMLPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103607 SCANS=1173 50.303902 3042.0 52.41824 2838.0 57.468102 3189.0 73.740303 2839.0 76.694283 3257.0 95.049553 10445.0 104.282967 3104.0 115.054352 4949.0 117.069588 22176.0 121.028358 45891.0 126.678307 3076.0 143.049377 4299.0 157.970444 4095.0 165.070877 3895.0 166.077286 12994.0 178.077805 19679.0 181.101807 11541.0 213.92244 18429.0 222.067764 5274.0 236.082825 13206.0 236.149048 19297.0 237.090958 11374738.0 238.03894 17140.0 238.06427 3754.0 249.765594 3651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103608 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3 INCHIAUX=OPHKKQQCOYMLPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103608 SCANS=1174 55.93478 19507.0 60.52808 2823.0 62.61721 3253.0 66.731689 3593.0 71.929482 3537.0 73.039291 3465.0 90.976753 4653.0 91.054321 3867.0 95.049004 14236.0 112.709091 3293.0 117.06942 27671.0 118.633881 3479.0 121.028236 60224.0 143.049255 15030.0 165.070724 5763.0 166.077652 17305.0 178.076797 33905.0 181.101471 19317.0 183.911514 23546.0 195.947876 13635.0 201.922333 15184.0 203.938232 5523.0 213.922501 117495.0 222.067734 13180.0 231.933685 18117.0 236.082275 18514.0 236.151031 14251.0 237.090561 15663742.0 238.035248 17278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103609 PEPMASS=259.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methylflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3 INCHIAUX=OPHKKQQCOYMLPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103609 SCANS=1175 66.045258 1975.0 79.021446 2859.0 82.373009 2747.0 92.348587 3193.0 93.251534 2002.0 112.910622 2342.0 118.137833 2537.0 123.174957 2515.0 155.975067 4556.0 215.446503 2252.0 224.450592 2551.0 259.072601 419387.0 259.166199 10422.0 259.282166 3609.0 277.083954 10651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103610 PEPMASS=473.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methylflavone CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3 INCHIAUX=OPHKKQQCOYMLPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103610 SCANS=1176 54.02586 2855.0 58.786629 2321.0 64.977737 4237.0 74.049797 2744.0 93.095642 2514.0 104.55423 2763.0 106.526932 2354.0 113.972633 2578.0 118.657356 2917.0 135.587677 2416.0 136.089081 2449.0 237.091049 1028395.0 320.283569 2789.0 375.459503 2704.0 397.295654 2574.0 472.961456 6357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103611 PEPMASS=185.096 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C21H25ClN4/c1-3-26(4-2)15-7-14-23-21-18-8-5-6-9-19(18)24-20(25-21)16-10-12-17(22)13-11-16/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,24,25) INCHIAUX=SNXTZYJOMPIHKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103611 SCANS=1177 56.04977 5687.0 57.609268 4962.0 58.06559 1283847.0 59.068932 30552.0 66.740829 5282.0 72.0811 480328.0 73.088814 10075.0 74.096741 927188.0 74.937737 13030.0 75.100258 12557.0 82.395592 6507.0 84.080978 102827.0 84.959976 73356.0 86.096558 452166.0 87.099907 8937.0 92.375397 5236.0 101.107239 194832.0 102.969917 6611.0 103.042023 5765.0 104.283684 7160.0 114.127533 78420.0 114.956207 127812.0 114.964752 10950.0 115.964043 79093.0 116.971489 42575.0 117.979477 25500.0 118.05349 25954.0 125.986366 22334.0 132.966568 59681.0 133.974228 24395.0 134.535324 906251.0 135.037354 100037.0 138.011154 29823.0 139.987076 12030.0 143.540527 249067.0 143.959152 21391.0 143.996918 21264.0 144.042679 26809.0 148.550934 3343961.0 148.962204 6877.0 149.052689 404576.0 157.064331 329989.0 157.565674 46388.0 161.969849 60122.0 163.064728 45716.0 167.611343 25644.0 169.063995 23441.0 170.072113 1030563.0 170.573425 175922.0 171.079865 5913943.0 171.581345 817476.0 176.119263 7432.0 184.446472 39413.0 184.591034 34688.0 185.095459 43551212.0 185.596802 6613117.0 185.74855 35488.0 191.592804 38728.0 205.075912 37558.0 205.609619 53451.0 239.034805 54749.0 240.039261 7507.0 241.052139 1224075.0 242.056198 98594.0 255.055222 26961.0 256.063049 2531647.0 257.065826 244490.0 268.062897 1182289.0 269.069885 578065.0 270.072235 50680.0 272.03363 34213.0 282.078735 96042.0 283.084442 9799.0 286.07547 78405.0 296.094299 5264338.0 297.097229 612921.0 298.109711 35651.0 301.060394 287823.0 302.062592 24985.0 313.120575 2730331.0 314.123566 317378.0 324.125092 13033.0 341.151947 3740869.0 342.154877 512580.0 369.183563 37349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103612 PEPMASS=369.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C21H25ClN4/c1-3-26(4-2)15-7-14-23-21-18-8-5-6-9-19(18)24-20(25-21)16-10-12-17(22)13-11-16/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,24,25) INCHIAUX=SNXTZYJOMPIHKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103612 SCANS=1178 56.05003 11294.0 58.065601 60552.0 66.738007 5360.0 72.081093 72611.0 82.402527 9869.0 82.40699 6111.0 86.096619 1844991.0 100.112083 211705.0 101.12719 4890.0 104.277443 6067.0 112.088463 6865.0 112.112007 2482197.0 114.127693 3844639.0 129.138336 102896.0 239.035782 107455.0 239.058563 5680.0 241.052185 2664676.0 255.055405 12785.0 267.055145 12305.0 268.063019 1230316.0 269.081512 35552.0 270.078094 23177.0 282.079102 12303.0 296.094391 13274043.0 297.412567 7774.0 298.110687 19436.0 337.944794 7122.0 367.314148 6450.0 367.363098 21814.0 369.183411 28387258.0 371.018005 22863.0 371.069458 6632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103613 PEPMASS=403.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C21H25ClN4/c1-3-26(4-2)15-7-14-23-21-18-8-5-6-9-19(18)24-20(25-21)16-10-12-17(22)13-11-16/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,24,25) INCHIAUX=SNXTZYJOMPIHKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103613 SCANS=1179 59.505211 2501.0 60.547329 2264.0 71.478409 2495.0 75.665894 2220.0 76.590721 2397.0 86.640343 2226.0 86.695717 2145.0 88.460663 2361.0 94.072433 2483.0 95.814888 2504.0 135.56279 2464.0 168.529221 2350.0 188.726425 2275.0 210.977951 3261.0 291.95163 2449.0 367.169312 20354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103614 PEPMASS=367.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C21H25ClN4/c1-3-26(4-2)15-7-14-23-21-18-8-5-6-9-19(18)24-20(25-21)16-10-12-17(22)13-11-16/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,24,25) INCHIAUX=SNXTZYJOMPIHKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103614 SCANS=1180 50.77494 2492.0 55.513538 2473.0 60.347599 2209.0 82.411331 3049.0 88.648949 3018.0 92.390968 3628.0 149.475708 2673.0 156.458817 2327.0 210.078796 9864.0 214.856079 2599.0 239.038971 3292.0 252.034668 12365.0 254.049271 83751.0 280.064148 3379.0 299.048126 3558.0 323.108704 3384.0 339.138397 4999.0 367.1698 1830171.0 371.20813 2588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103615 PEPMASS=273.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[4-(diethylamino)phenyl]-2-cyanoprop-2-enoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1 INCHI=InChI=1S/C16H20N2O2/c1-4-18(5-2)15-9-7-13(8-10-15)11-14(12-17)16(19)20-6-3/h7-11H,4-6H2,1-3H3/b14-11+ INCHIAUX=JFMVGZQLOXGKFR-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103615 SCANS=1181 66.731407 124771.0 71.629967 88978.0 104.266327 95343.0 114.608559 85671.0 145.076279 585542.0 149.059998 130478.0 149.107285 1232807.0 156.080795 171531.0 157.076706 372794.0 171.055374 1221795.0 171.09108 1141139.0 172.099258 1596992.0 172.111435 91528.0 173.106979 1852422.0 174.0914 409933.0 174.127655 379026.0 176.107468 134897.0 177.138535 1813954.0 178.122726 429160.0 182.060074 96099.0 182.096573 137561.0 183.054764 114006.0 184.098709 149063.0 185.107498 472037.0 186.1147 422849.0 187.085861 109537.0 188.057678 136020.0 189.065247 1243729.0 189.102386 145000.0 198.07872 547459.0 199.086441 22837718.0 199.120392 4673685.0 200.071182 353291.0 200.130173 1164749.0 201.065399 3014929.0 201.13797 2312448.0 202.086243 1582853.0 202.121857 1894301.0 210.089813 197635.0 212.09285 144499.0 215.080826 891547.0 216.08902 9354669.0 217.096939 15863430.0 227.117569 42125092.0 228.100693 744536.0 229.096802 44764292.0 230.117599 3308945.0 243.112396 1766486.0 244.120255 86334144.0 245.128021 45176268.0 255.149277 132365.0 271.99765 112171.0 273.15918 360542016.0 274.328735 126067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103616 PEPMASS=295.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[4-(diethylamino)phenyl]-2-cyanoprop-2-enoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1 INCHI=InChI=1S/C16H20N2O2/c1-4-18(5-2)15-9-7-13(8-10-15)11-14(12-17)16(19)20-6-3/h7-11H,4-6H2,1-3H3/b14-11+ INCHIAUX=JFMVGZQLOXGKFR-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103616 SCANS=1182 55.458931 4548.0 63.27356 4678.0 63.639832 4458.0 66.531868 5078.0 90.976593 8345.0 97.811996 4904.0 100.093758 4861.0 130.836533 5303.0 138.337357 4793.0 147.243408 6815.0 172.628113 5335.0 213.118607 6889.0 270.123596 8549.0 295.141113 13123662.0 296.46936 7444.0 313.151794 52431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103617 PEPMASS=280.157 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]-N-(2-{[4-(2-1,2,3,4-tetrahyd roisoquinolylmethyl)phenyl]carbonylamino}ethyl)carboxamide CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C36H38N4O2/c41-35(31-13-9-27(10-14-31)23-39-21-17-29-5-1-3-7-33(29)25-39)37-19-20-38-36(42)32-15-11-28(12-16-32)24-40-22-18-30-6-2-4-8-34(30)26-40/h1-16H,17-26H2,(H,37,41)(H,38,42) INCHIAUX=RVNQGBQBTQGUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103617 SCANS=1183 60.87619 13500.0 60.878941 9542.0 65.039436 9699.0 66.046837 15151.0 70.099762 8465.0 79.054863 8839.0 85.039993 172204.0 87.05558 202391.0 90.046982 13510.0 91.054466 515071.0 92.057426 9280.0 93.070633 10186.0 95.054619 14431.0 101.349586 9406.0 104.062279 33301.0 105.033684 125725.0 105.069969 909890.0 106.065231 844752.0 106.072533 43749.0 107.049507 18896.0 115.054298 77850.0 117.057549 38267.0 117.069939 281175.0 118.041313 745968.0 118.064751 101920.0 119.049294 1478648.0 119.085587 792348.0 120.052353 18405.0 120.080482 19766.0 120.089203 33632.0 125.565163 46252.0 130.065231 536316.0 130.076096 18680.0 131.049225 49506.0 131.074112 28645.0 132.080841 6205377.0 133.070541 64387.0 133.084702 198962.0 134.060043 1433891.0 134.096603 370839.0 135.064713 48350.0 142.065323 61825.0 145.088699 309997.0 146.059906 215001.0 146.09642 90692.0 147.06813 803028.0 147.086258 199337.0 147.570267 55900.0 147.583633 358420.0 148.074966 140840.0 149.10759 19865.0 154.591263 49718.0 158.08345 186513.0 159.068954 10356.0 159.092896 67695.0 160.075684 748810.0 161.081375 54515.0 161.106827 163882.0 161.581146 1248574.0 162.082321 85976.0 162.093262 63328.0 163.086014 12868.0 167.581818 37898.0 168.588608 56472.0 175.087097 82373.0 176.095291 12329.0 177.102921 117930.0 178.078094 66438.0 179.086121 13773.0 182.095627 17965.0 185.101822 57475.0 185.602615 13152.0 189.103012 72875.0 191.100708 12265.0 193.101242 39382.0 195.118027 100009.0 199.099319 208367.0 199.615036 1482825.0 200.116974 175222.0 203.083145 133833.0 204.608353 117720.0 205.102005 38425.0 208.088623 16227.0 209.096375 223857.0 210.100739 13528.0 213.10614 38750.0 213.612457 15770120.0 214.113907 1913188.0 219.07988 18670.0 220.11261 89209.0 221.096054 2190745.0 222.099869 146573.0 222.127991 123528.0 223.1353 57897.0 228.125656 2311369.0 228.62796 266195.0 233.095993 56164.0 234.125519 536067.0 234.62822 65975.0 237.089142 19471.0 237.149963 37530.0 238.123795 73104.0 248.106842 36928.0 249.135513 66842.0 250.122498 2536497.0 251.125366 237355.0 252.101578 47782.0 255.124527 151129.0 256.133881 17428.0 264.138153 67108.0 265.136871 15576.0 265.643158 365145.0 266.144043 46754.0 267.149292 1260111.0 268.131561 826661.0 269.13385 62543.0 277.1362 16582.0 278.950989 15563.0 279.150116 126438.0 279.652069 219988.0 280.156952 56751264.0 280.658295 10463572.0 281.165039 20001.0 281.372742 19486.0 291.148102 16377.0 292.179443 180298.0 293.164337 2626758.0 294.166473 231328.0 295.141846 112567.0 308.139313 109858.0 308.175781 168668.0 310.191193 1538391.0 311.193604 117684.0 336.173706 76813.0 426.219971 47483.0 427.217407 17099.0 428.23407 347916.0 429.233856 42667.0 441.229584 133295.0 455.242859 44133.0 559.317444 11301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103618 PEPMASS=559.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]-N-(2-{[4-(2-1,2,3,4-tetrahyd roisoquinolylmethyl)phenyl]carbonylamino}ethyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C36H38N4O2/c41-35(31-13-9-27(10-14-31)23-39-21-17-29-5-1-3-7-33(29)25-39)37-19-20-38-36(42)32-15-11-28(12-16-32)24-40-22-18-30-6-2-4-8-34(30)26-40/h1-16H,17-26H2,(H,37,41)(H,38,42) INCHIAUX=RVNQGBQBTQGUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103618 SCANS=1184 50.810711 4549.0 65.039238 5769.0 73.961151 5904.0 85.039879 17674.0 87.539124 3904.0 91.054466 137080.0 104.299232 4310.0 105.033669 133170.0 105.069969 80264.0 106.065193 18834.0 115.054451 10208.0 116.112953 3898.0 117.070236 36457.0 118.041183 38253.0 118.065178 25079.0 119.049339 1300811.0 120.080772 8771.0 130.065323 319729.0 131.049179 7390.0 131.073242 101580.0 132.080917 787157.0 133.06517 4712.0 134.060028 36945.0 136.076111 5859.0 142.065475 7994.0 143.073013 21855.0 144.081116 18573.0 145.088791 728650.0 146.06015 20265.0 146.097061 36495.0 147.09169 27318.0 148.075943 63674.0 158.083344 14311.0 159.091843 67009.0 160.075989 224687.0 160.099991 26152.0 161.083313 7947.0 161.107376 65520.0 162.091354 58285.0 177.102234 56242.0 193.101929 5527.0 203.081665 53821.0 209.096207 258261.0 211.111557 5736.0 218.096512 6969.0 220.11235 202870.0 221.096497 20390.0 222.127945 182806.0 235.075165 19105.0 237.091476 19693.0 239.203979 4146.0 248.107239 232763.0 249.13884 35221.0 250.122772 1316404.0 252.102402 108262.0 256.069214 4858.0 265.133881 4918.0 266.117035 8501.0 267.149384 18790.0 268.133301 20926.0 270.11145 8800.0 277.133728 44672.0 278.118225 6418.0 290.165009 19105.0 291.149445 18600.0 292.18103 323260.0 293.164673 142150.0 295.145172 38612.0 304.444977 5280.0 308.175293 24046.0 365.16394 6615.0 379.176147 4568.0 383.174194 49558.0 386.17691 6879.0 408.207214 54645.0 409.19104 5302.0 426.217438 526828.0 428.231506 58604.0 455.244598 9390.0 557.286804 8021.0 559.307251 10888432.0 573.203125 4473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103619 PEPMASS=603.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]-N-(2-{[4-(2-1,2,3,4-tetrahyd roisoquinolylmethyl)phenyl]carbonylamino}ethyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C36H38N4O2/c41-35(31-13-9-27(10-14-31)23-39-21-17-29-5-1-3-7-33(29)25-39)37-19-20-38-36(42)32-15-11-28(12-16-32)24-40-22-18-30-6-2-4-8-34(30)26-40/h1-16H,17-26H2,(H,37,41)(H,38,42) INCHIAUX=RVNQGBQBTQGUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103619 SCANS=1185 60.547798 2816.0 66.755524 2715.0 66.857689 2564.0 71.098701 2463.0 73.712448 2806.0 80.314262 2599.0 104.305634 3356.0 136.234421 3235.0 265.134644 36510.0 291.152222 4662.0 353.250549 2702.0 531.808228 2944.0 557.292786 510380.0 603.299988 29307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103620 PEPMASS=557.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]-N-(2-{[4-(2-1,2,3,4-tetrahyd roisoquinolylmethyl)phenyl]carbonylamino}ethyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C36H38N4O2/c41-35(31-13-9-27(10-14-31)23-39-21-17-29-5-1-3-7-33(29)25-39)37-19-20-38-36(42)32-15-11-28(12-16-32)24-40-22-18-30-6-2-4-8-34(30)26-40/h1-16H,17-26H2,(H,37,41)(H,38,42) INCHIAUX=RVNQGBQBTQGUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103620 SCANS=1186 65.997879 3630.0 82.41568 5112.0 83.450233 3817.0 92.400551 5064.0 97.884972 3303.0 104.308197 5377.0 104.936783 4184.0 133.053741 4580.0 134.061325 3730.0 140.62381 3489.0 159.068863 3962.0 251.09491 3762.0 264.139648 17285.0 265.134918 666856.0 291.150543 154501.0 294.138397 5308.0 303.873962 3861.0 310.62619 3779.0 326.125977 7220.0 553.860413 5023.0 557.29303 7361613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103621 PEPMASS=368.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[cyclopentyl(2-furylmethyl)amino]methyl}-6-ethoxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN(Cc3ccco3)C3CCCC3)c2c1 INCHI=InChI=1S/C22H25NO4/c1-2-25-18-9-10-21-20(13-18)16(12-22(24)27-21)14-23(17-6-3-4-7-17)15-19-8-5-11-26-19/h5,8-13,17H,2-4,6-7,14-15H2,1H3 INCHIAUX=PVUVDSXASVWMHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103621 SCANS=1187 53.039082 75521.0 56.524189 2862.0 80.845421 6232.0 81.033783 6082495.0 81.223038 5607.0 84.081177 4008.0 84.38916 3602.0 92.366043 3769.0 98.032883 3046.0 104.26989 3038.0 104.781197 2853.0 145.13884 2861.0 161.059662 3062.0 175.07547 27894.0 180.552414 2947.0 189.091202 4446.0 193.932083 3032.0 218.081314 19597.0 219.08847 3931.0 232.09726 5939.0 237.055618 13787.0 258.112488 4229.0 283.095642 27129.0 286.143311 150231.0 286.178772 6602.0 287.152191 17728.0 300.122375 5905.0 300.158447 6134.0 368.185028 1401153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103622 PEPMASS=390.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[cyclopentyl(2-furylmethyl)amino]methyl}-6-ethoxychromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN(Cc3ccco3)C3CCCC3)c2c1 INCHI=InChI=1S/C22H25NO4/c1-2-25-18-9-10-21-20(13-18)16(12-22(24)27-21)14-23(17-6-3-4-7-17)15-19-8-5-11-26-19/h5,8-13,17H,2-4,6-7,14-15H2,1H3 INCHIAUX=PVUVDSXASVWMHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103622 SCANS=1188 88.874359 2463.0 132.582001 2602.0 157.951813 3073.0 166.358414 2583.0 223.38237 2449.0 243.276505 2866.0 292.231232 2306.0 308.125153 9690.0 349.071777 5342.0 390.166931 1140287.0 408.177399 41302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103623 PEPMASS=293.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1C INCHI=InChI=1S/C18H16N2O2/c1-11-7-8-14(9-12(11)2)20-18(21)15-10-13-5-3-4-6-16(13)22-17(15)19/h3-10,19H,1-2H3,(H,20,21) INCHIAUX=CREUMVZEFGJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103623 SCANS=1189 82.429153 3425.0 89.890289 3042.0 92.413353 3300.0 104.326553 4274.0 128.049347 44516.0 146.059753 15308.0 172.039093 1420215.0 190.049652 2002007.0 213.066238 12042.0 248.107742 5150.0 249.55983 4061.0 260.095459 12730.0 275.117462 2456690.0 276.100098 50851.0 291.830017 3427.0 293.127869 7839778.0 294.433533 5058.0 296.213593 3490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103624 PEPMASS=291.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1C INCHI=InChI=1S/C18H16N2O2/c1-11-7-8-14(9-12(11)2)20-18(21)15-10-13-5-3-4-6-16(13)22-17(15)19/h3-10,19H,1-2H3,(H,20,21) INCHIAUX=CREUMVZEFGJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103624 SCANS=1190 65.997993 31311.0 68.093422 3231.0 77.253929 2457.0 80.117706 2691.0 98.382927 2581.0 117.035133 6181.0 120.081871 166798.0 142.029922 220178.0 144.045593 1632070.0 158.072205 2698.0 169.830154 2683.0 170.024933 1007292.0 171.032654 71482.0 188.035431 39464.0 200.403793 2742.0 204.988693 6171.0 210.313431 4141.0 211.051208 3528.0 214.014557 90959.0 214.037735 3277.0 242.98912 3197.0 247.124268 28129.0 270.981262 30157.0 272.095886 16674.0 273.103302 14356.0 290.987854 30918.0 291.114075 747466.0 302.140228 2691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103625 PEPMASS=315.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1C INCHI=InChI=1S/C18H16N2O2/c1-11-7-8-14(9-12(11)2)20-18(21)15-10-13-5-3-4-6-16(13)22-17(15)19/h3-10,19H,1-2H3,(H,20,21) INCHIAUX=CREUMVZEFGJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103625 SCANS=1191 71.147552 2241.0 113.103287 2587.0 138.639648 2860.0 167.006058 2929.0 183.84259 2351.0 297.09967 4406.0 315.109924 2593757.0 333.121155 3483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103626 PEPMASS=379.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-methoxyphenyl)-4-oxochromen-3-yl thiophene-2-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1OC(=O)c1cccs1 INCHI=InChI=1S/C21H14O5S/c1-24-15-9-4-3-8-14(15)19-20(26-21(23)17-11-6-12-27-17)18(22)13-7-2-5-10-16(13)25-19/h2-12H,1H3 INCHIAUX=JRYSVQVUDVYYSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103626 SCANS=1192 52.916321 3011.0 57.987381 3515.0 68.060379 2998.0 98.989594 13292.0 110.989922 9556708.0 111.29689 4978.0 129.000092 18109.0 169.746643 3676.0 174.857315 3735.0 208.445099 15575.0 237.601044 4347.0 294.652161 3547.0 379.062836 2398463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103627 PEPMASS=401.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-methoxyphenyl)-4-oxochromen-3-yl thiophene-2-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1OC(=O)c1cccs1 INCHI=InChI=1S/C21H14O5S/c1-24-15-9-4-3-8-14(15)19-20(26-21(23)17-11-6-12-27-17)18(22)13-7-2-5-10-16(13)25-19/h2-12H,1H3 INCHIAUX=JRYSVQVUDVYYSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103627 SCANS=1193 52.43935 2838.0 71.89164 2772.0 82.368523 2997.0 104.461617 2995.0 111.238426 3059.0 183.778641 3224.0 290.056549 4838.0 398.977783 14881.0 401.044586 8882291.0 403.126862 14950.0 419.055481 20170.0 419.346375 3608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103628 PEPMASS=379.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-methoxyphenyl)-4-oxochromen-3-yl thiophene-2-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1OC(=O)c1cccs1 INCHI=InChI=1S/C21H14O5S/c1-24-15-9-4-3-8-14(15)19-20(26-21(23)17-11-6-12-27-17)18(22)13-7-2-5-10-16(13)25-19/h2-12H,1H3 INCHIAUX=JRYSVQVUDVYYSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103628 SCANS=1194 50.197849 3176.0 62.99815 3263.0 63.16547 3359.0 78.718208 3308.0 82.995033 4977.0 98.989662 14077.0 110.688118 16883.0 110.989838 10586875.0 111.293648 11734.0 123.648911 3351.0 129.000305 26543.0 285.827301 3560.0 360.92157 3269.0 379.062653 3115371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103629 PEPMASS=401.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-methoxyphenyl)-4-oxochromen-3-yl thiophene-2-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1OC(=O)c1cccs1 INCHI=InChI=1S/C21H14O5S/c1-24-15-9-4-3-8-14(15)19-20(26-21(23)17-11-6-12-27-17)18(22)13-7-2-5-10-16(13)25-19/h2-12H,1H3 INCHIAUX=JRYSVQVUDVYYSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103629 SCANS=1195 73.375778 2844.0 73.942497 3070.0 82.384773 4232.0 84.43956 2722.0 87.264442 2683.0 102.051849 3171.0 102.614647 3295.0 104.625633 3053.0 118.635178 2832.0 138.858307 3045.0 195.692352 3115.0 247.546127 3622.0 259.041962 3262.0 297.213043 2781.0 302.592163 3354.0 383.287292 5402.0 398.974243 3899.0 401.044647 6302773.0 403.129608 5040.0 419.053741 12843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103630 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7,3'-Trimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3cc(OC)ccc3c(=O)c2OC)c1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-5-11(9-12)17-18(22-3)16(19)14-8-7-13(21-2)10-15(14)23-17/h4-10H,1-3H3 INCHIAUX=YUSMIUGOOGKMJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103630 SCANS=1196 50.455959 135303.0 53.154831 116291.0 61.070549 137130.0 61.094021 131504.0 68.129204 140292.0 70.573967 141347.0 92.378777 138261.0 135.044098 2403850.0 137.059464 597039.0 148.050583 167839.0 151.038818 1590831.0 163.038406 262434.0 211.074036 286426.0 225.054581 224080.0 227.068024 196277.0 239.070267 362640.0 242.090851 213920.0 255.065048 1823574.0 267.064606 6112560.0 268.073334 668699.0 269.080139 5478100.0 270.088287 7270399.0 281.080902 862904.0 282.04895 157620.0 282.084473 186140.0 283.060089 2909518.0 297.075562 66161184.0 298.083313 164851136.0 300.062286 7219471.0 311.091553 325464.0 312.096375 178220.0 313.106628 733262464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103631 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7,3'-Trimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3cc(OC)ccc3c(=O)c2OC)c1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-5-11(9-12)17-18(22-3)16(19)14-8-7-13(21-2)10-15(14)23-17/h4-10H,1-3H3 INCHIAUX=YUSMIUGOOGKMJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103631 SCANS=1197 52.701199 27892.0 66.743011 38133.0 95.946342 28702.0 102.367027 25278.0 208.618271 30224.0 208.638168 58009.0 263.230438 31233.0 320.06485 1358407.0 335.088593 75760456.0 336.677185 44815.0 353.098663 724920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103632 PEPMASS=288.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(3-fluorophenyl)amino]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1cccc(F)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C16H14FNO3/c17-12-2-1-3-13(9-12)18-7-6-14(19)11-4-5-15-16(8-11)21-10-20-15/h1-5,8-9,18H,6-7,10H2 INCHIAUX=FOAWUBNPRGKJKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103632 SCANS=1198 52.50005 3500.0 57.01421 2878.0 61.197701 4183.0 73.948212 4261.0 95.028793 11301.0 96.037071 13178.0 96.565826 3371.0 97.0448 18623.0 124.055733 7696948.0 136.205566 3778.0 165.054642 1748881.0 185.386734 3208.0 186.745941 2806.0 213.398193 3226.0 288.102966 166677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103633 PEPMASS=246.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylindeno[3,2-b]quinolin-10-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2cc3c(nc2c1)-c1ccccc1C3=O INCHI=InChI=1S/C17H11NO/c1-10-6-7-11-9-14-16(18-15(11)8-10)12-4-2-3-5-13(12)17(14)19/h2-9H,1H3 INCHIAUX=UKHKOHUEPNXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103633 SCANS=1199 56.849289 2326.0 70.590721 2505.0 71.724312 2444.0 75.325523 2437.0 75.611588 2649.0 82.184227 2541.0 92.536179 2417.0 104.275703 3263.0 123.940903 3041.0 212.137421 2839.0 212.158127 3201.0 245.082962 4377.0 246.09082 5033969.0 519.389893 3289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103634 PEPMASS=245.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylindeno[3,2-b]quinolin-10-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2cc3c(nc2c1)-c1ccccc1C3=O INCHI=InChI=1S/C17H11NO/c1-10-6-7-11-9-14-16(18-15(11)8-10)12-4-2-3-5-13(12)17(14)19/h2-9H,1H3 INCHIAUX=UKHKOHUEPNXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103634 SCANS=1200 56.01989 2325.0 56.39333 2029.0 57.170151 1946.0 75.902473 1971.0 76.134827 2156.0 92.3731 3320.0 119.01149 2106.0 124.145149 2427.0 137.863129 1971.0 149.525497 2103.0 150.560303 2239.0 245.082672 107705.0 246.090912 53620.0 329.588776 2478.0 386.361389 2005.0 482.88385 2165.0 518.377441 2651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103635 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(3,4-dimethylphenyl)amino]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1C INCHI=InChI=1S/C18H19NO3/c1-12-3-5-15(9-13(12)2)19-8-7-16(20)14-4-6-17-18(10-14)22-11-21-17/h3-6,9-10,19H,7-8,11H2,1-2H3 INCHIAUX=GMZIHYHDVHHOJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103635 SCANS=1201 54.929008 2224.0 73.955231 2856.0 91.054291 3198.0 96.759804 2781.0 105.06955 3663.0 122.027397 2641.0 134.096344 3549715.0 135.099747 11325.0 138.259033 3954.0 165.054733 29008.0 165.068451 3146.0 250.611176 2429.0 257.915253 2689.0 298.141754 115101.0 298.174225 10827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103636 PEPMASS=320.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(3,4-dimethylphenyl)amino]propan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1C INCHI=InChI=1S/C18H19NO3/c1-12-3-5-15(9-13(12)2)19-8-7-16(20)14-4-6-17-18(10-14)22-11-21-17/h3-6,9-10,19H,7-8,11H2,1-2H3 INCHIAUX=GMZIHYHDVHHOJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103636 SCANS=1202 50.141998 2191.0 73.956367 2644.0 76.593109 2247.0 118.660172 2429.0 156.078629 25484.0 187.035767 5005.0 198.517151 2599.0 320.125305 1371334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103637 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-methoxyphenyl)propylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CCCN)c1 INCHI=InChI=1S/C10H15NO/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8H,3,5,7,11H2,1H3 INCHIAUX=CMIXSQAFEPGHMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103637 SCANS=1203 52.546879 2723.0 53.339161 2381.0 62.78994 2705.0 75.426468 2956.0 77.039093 3219.0 78.046638 4395.0 83.930023 15899.0 90.566132 2903.0 91.054001 27956.0 93.070068 15191.0 101.940483 4704.0 109.064484 12137.0 117.069542 15262.0 119.950981 6392.0 121.064667 4139801.0 123.080544 5478.0 124.956306 6869.0 125.534912 2713.0 134.072113 21375.0 134.095978 6393.0 142.966782 428849.0 147.079987 14401.0 149.095947 4386702.0 156.945251 5642.0 156.957687 12555.0 157.9655 4162.0 165.982468 39649.0 166.122467 2668901.0 193.888596 2803.0 287.582123 2991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103638 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2cccnc2)cc(OCC)c1OCC INCHI=InChI=1S/C18H22N2O4/c1-4-22-15-10-13(11-16(23-5-2)17(15)24-6-3)18(21)20-14-8-7-9-19-12-14/h7-12H,4-6H2,1-3H3,(H,20,21) INCHIAUX=PHHCLTOYQKAXLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103638 SCANS=1204 66.771118 3474.0 80.049797 5377.0 87.941338 4042.0 90.677307 3384.0 94.052689 4282.0 95.060318 76031.0 96.044296 411941.0 98.984016 8296.0 109.028297 32365.0 109.064453 9103.0 121.039436 1174908.0 127.038673 96485.0 135.045807 3745.0 137.059326 78799.0 139.703278 3442.0 153.018326 49251.0 153.05336 6142.0 155.069824 74919.0 157.01474 3821.0 163.039551 4902.0 165.091507 5445.0 169.327316 3969.0 181.049118 213890.0 183.101196 34469.0 191.069717 87329.0 193.049088 4418.0 201.066132 5835.0 207.064072 5517.0 209.080353 1572287.0 229.059036 7918.0 229.096436 19322.0 230.071106 4998.0 237.111404 1275699.0 238.116821 5727.0 243.074692 7699.0 245.054565 7704.0 246.062042 17115.0 247.070419 9013.0 255.075516 16204.0 256.083282 8045.0 257.091766 31893.0 259.070892 116377.0 259.10434 6155.0 265.094543 6194.0 269.091003 246538.0 273.086212 226385.0 274.094543 30791.0 275.100952 51880.0 283.108032 46398.0 284.115204 40133.0 285.123047 5088.0 287.101715 1014442.0 301.116547 40439.0 302.125122 9076.0 329.611694 5980.0 331.164215 13210845.0 332.727631 6296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103639 PEPMASS=329.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2cccnc2)cc(OCC)c1OCC INCHI=InChI=1S/C18H22N2O4/c1-4-22-15-10-13(11-16(23-5-2)17(15)24-6-3)18(21)20-14-8-7-9-19-12-14/h7-12H,4-6H2,1-3H3,(H,20,21) INCHIAUX=PHHCLTOYQKAXLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103639 SCANS=1205 63.161819 2665.0 73.982643 3174.0 84.275726 2522.0 90.933151 12265.0 92.416779 2994.0 112.984741 2961.0 137.061295 3129.0 151.039902 3980.0 192.928802 11663.0 242.032364 11900.0 243.041122 5623.0 255.076813 2661.0 257.090973 2907.0 270.063934 14944.0 271.07196 568692.0 272.07901 12739.0 285.087677 80825.0 299.102905 55273.0 300.110748 238924.0 308.982544 2894.0 328.982697 23313.0 329.150177 1630806.0 426.195129 2989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103640 PEPMASS=365.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2cccnc2)cc(OCC)c1OCC INCHI=InChI=1S/C18H22N2O4/c1-4-22-15-10-13(11-16(23-5-2)17(15)24-6-3)18(21)20-14-8-7-9-19-12-14/h7-12H,4-6H2,1-3H3,(H,20,21) INCHIAUX=PHHCLTOYQKAXLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103640 SCANS=1206 55.734192 2368.0 60.55862 2162.0 65.373756 2035.0 66.765717 2804.0 81.478027 2472.0 82.427368 2330.0 92.408829 2899.0 104.321823 2473.0 110.582527 2206.0 122.861214 2421.0 158.024231 3243.0 185.459473 2282.0 209.426575 4874.0 271.072601 28662.0 285.089294 4228.0 300.111084 13546.0 329.149811 161708.0 358.067871 2232.0 364.992188 3931.0 365.123962 4025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103641 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2cccnc2)cc(OCC)c1OCC INCHI=InChI=1S/C18H22N2O4/c1-4-22-15-10-13(11-16(23-5-2)17(15)24-6-3)18(21)20-14-8-7-9-19-12-14/h7-12H,4-6H2,1-3H3,(H,20,21) INCHIAUX=PHHCLTOYQKAXLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103641 SCANS=1207 59.424229 2263.0 72.024063 2128.0 73.946716 2295.0 76.34407 2676.0 92.367683 2609.0 136.419922 2098.0 157.956635 3575.0 187.352768 2238.0 209.395889 3483.0 215.406326 2386.0 353.146423 140329.0 353.190186 5676.0 371.158112 14927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103642 PEPMASS=334.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1cccc(F)c1F)NCC2 INCHI=InChI=1S/C19H21F2NO2/c1-3-23-16-10-12-8-9-22-19(14(12)11-17(16)24-4-2)13-6-5-7-15(20)18(13)21/h5-7,10-11,19,22H,3-4,8-9H2,1-2H3 INCHIAUX=ZYLVZISPGHPFAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103642 SCANS=1208 60.54985 4084.0 69.350456 4081.0 70.065453 4090.0 86.482193 4307.0 91.053978 31461.0 97.028214 5885.0 107.048767 25070.0 109.028137 7894.0 109.064697 7131.0 118.065102 4983.0 119.048599 50792.0 121.06459 26183.0 122.060097 9357.0 123.043983 74133.0 124.052017 25495.0 127.035133 712417.0 132.044083 20753.0 133.052429 42349.0 133.063873 4605.0 135.043579 7613.0 135.080627 8450.0 136.051941 7989.0 136.075607 54856.0 137.059494 577526.0 141.050888 8203.0 142.046036 204270.0 146.059982 25608.0 147.044052 10526.0 147.080139 4394.0 149.059143 38948.0 150.054565 141668.0 150.091278 9364.0 151.035355 58825.0 151.062378 21530.0 151.075272 103499.0 152.082687 45853.0 153.05072 35826.0 155.06633 7668.0 160.548126 4479.0 161.059158 7356.0 161.083084 110809.0 162.067764 21741.0 163.075317 5812.0 164.069702 10386.0 164.083252 61105.0 165.090698 959461.0 166.097961 6118.0 168.06221 26408.0 174.091187 25976.0 175.075256 21895.0 175.098709 119060.0 177.050354 5387.0 178.085892 1280435.0 179.067429 9724.0 179.093689 244025.0 179.107208 59438.0 180.114258 92047.0 181.064392 7715.0 183.059921 98857.0 189.089798 9368.0 190.098724 29061.0 191.031738 4482.0 192.101547 8288.0 193.121979 1135089.0 195.059967 33136.0 197.075836 24369.0 201.051895 17467.0 201.07077 81837.0 203.066193 547189.0 206.117447 5302.0 207.125 2721478.0 211.053726 8786.0 213.050751 6080.0 214.059479 18467.0 215.066254 478828.0 217.047073 6340.0 217.081314 74200.0 220.132645 61533.0 221.076599 48665.0 229.043427 7127.0 229.066284 69630.0 230.054733 7330.0 231.061081 276486.0 233.076416 50479.0 235.055191 77531.0 239.049805 6811.0 243.060928 1873822.0 244.069824 18532.0 245.076904 53935.0 246.047714 25040.0 247.056412 10865.0 249.071625 447203.0 249.102936 16234.0 257.096832 27900.0 259.055939 24839.0 259.090973 10834.0 260.062958 28996.0 260.089722 44708.0 261.071503 786299.0 262.078918 10358.0 263.087006 346259.0 264.092926 6426.0 265.109344 10025.0 269.098907 8586.0 271.092621 27779.0 272.100372 103375.0 273.108521 6870.0 274.117279 5253.0 275.087311 9138.0 276.083221 9881.0 277.102722 1528638.0 285.128021 8150.0 288.093842 47112.0 288.119965 59744.0 289.102509 1120507.0 290.101685 30864.0 291.118011 346622.0 292.125275 10607.0 297.129822 5049.0 303.119781 17966.0 305.133759 1149230.0 306.129822 37813.0 317.100769 26908.0 317.133728 1732754.0 334.16037 22522372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103643 PEPMASS=280.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Graveoline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21 INCHI=InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 INCHIAUX=COBBNRKBTCBWQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103643 SCANS=1209 59.822929 4408.0 65.147011 4517.0 70.017357 32666.0 70.029427 30728.0 91.136681 4007.0 92.377213 5386.0 113.115639 5011.0 122.036003 9006.0 130.064697 5356.0 134.059784 22198.0 136.21788 5860.0 147.043091 10730.0 196.07457 6562.0 204.082993 7288.0 220.073318 6460.0 222.091278 84184.0 224.107483 12054.0 237.079697 7181.0 250.085388 158208.0 252.101013 191326.0 265.073303 202960.0 266.082825 10139.0 278.076874 41589.0 278.880188 66446.0 279.089325 26227.0 280.096436 51205796.0 281.320404 61829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103644 PEPMASS=302.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Graveoline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21 INCHI=InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 INCHIAUX=COBBNRKBTCBWQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103644 SCANS=1210 57.474281 2825.0 65.560707 2372.0 76.892433 2285.0 82.399422 2194.0 89.866493 2767.0 121.861267 2318.0 126.975883 2771.0 228.730881 2654.0 230.635971 3088.0 245.880768 2597.0 299.719666 3464.0 302.078247 2741227.0 320.088715 61826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103645 PEPMASS=356.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3-methylphenyl)-2-(2,2,3-trimethyl(1,2,3-trihydrobenzo[f]isoquinolin-4-ylid ene))ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C(=O)C=C2c3ccc4ccccc4c3CC(C)(C)N2C)c1 INCHI=InChI=1S/C25H25NO/c1-17-8-7-10-19(14-17)24(27)15-23-21-13-12-18-9-5-6-11-20(18)22(21)16-25(2,3)26(23)4/h5-15H,16H2,1-4H3/b23-15- INCHIAUX=GQWPXPNJPMISIK-HAHDFKILSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103645 SCANS=1211 58.065529 18783.0 62.070541 3688.0 65.039017 13550.0 82.05983 3663.0 91.054253 120845.0 98.084 7651.0 99.091454 19681.0 100.099419 13543.0 101.107712 3609.0 106.041107 19333.0 109.064743 21972.0 116.118469 3548.0 118.655571 3989.0 119.049019 4436701.0 121.635406 3589.0 122.610764 3599.0 124.051697 7512.0 150.290146 3266.0 162.921112 3360.0 211.001663 3385.0 213.381378 3940.0 217.24379 3748.0 222.126907 52416.0 229.782669 3116.0 236.143188 13001.0 298.64151 4093.0 355.191254 4724.0 356.200195 9802137.0 513.189514 3815.0 615.78186 3997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103646 PEPMASS=204.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103646 SCANS=1212 64.314667 1003818.0 69.070549 73860640.0 73.935417 882143.0 78.13591 860675.0 78.714417 944174.0 82.379997 1008876.0 98.590477 888831.0 119.036171 1215425.0 136.061859 517267520.0 148.061737 149177200.0 204.124329 270805536.0 208.33992 908493.0 213.55307 1353705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103647 PEPMASS=204.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103647 SCANS=1213 60.537891 28847.0 61.571308 25247.0 62.59465 28611.0 67.054619 36810.0 69.070251 10385777.0 73.953262 34599.0 82.40181 23876.0 84.959862 1305285.0 96.080879 51445.0 99.564972 29186.0 102.969772 43256.0 115.090088 28794.0 119.035156 166579.0 135.653107 32065.0 136.061783 70903272.0 136.473068 35620.0 137.044601 44897.0 148.061691 18810182.0 162.077225 37536.0 162.973434 901818.0 180.967087 37734.0 180.984177 963864.0 198.994171 59680.0 204.124268 32874398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103648 PEPMASS=202.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103648 SCANS=1214 57.778111 111970.0 82.382004 137683.0 94.414192 127376.0 102.575104 139662.0 104.267807 200759.0 107.036423 118599.0 117.979012 132124.0 118.6353 132932.0 119.621468 129909.0 132.031509 141469.0 133.039551 20502450.0 134.047379 52284824.0 146.047379 1022907.0 160.062561 184291.0 186.079041 203520.0 202.110016 59817028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103649 PEPMASS=202.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103649 SCANS=1215 67.596359 3487.0 73.430092 3696.0 73.956009 4171.0 92.025513 25954.0 92.381981 4083.0 93.099693 3543.0 106.028664 8463.0 107.036484 76727.0 117.02153 18598.0 132.031479 35317.0 133.039566 3219006.0 134.047318 8853549.0 134.451736 5049.0 146.04715 162163.0 158.047058 41031.0 159.05574 7338.0 160.062927 88870.0 186.07901 49295.0 187.086517 21892.0 201.363663 8053.0 202.110016 10235841.0 202.859619 4691.0 219.078293 7703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103650 PEPMASS=226.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103650 SCANS=1216 60.028469 2603.0 64.014748 2427.0 104.281189 3262.0 124.637703 2252.0 158.043579 43365.0 166.007828 3918.0 170.044128 25312.0 184.094986 3513.0 184.968994 18332.0 220.906219 8201.0 226.106171 1663471.0 244.117493 3848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103651 PEPMASS=238.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103651 SCANS=1217 104.272453 6572.0 129.264694 4057.0 132.080841 4404.0 133.039612 73903.0 134.047348 286808.0 140.985352 3940.0 202.110062 1853238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103652 PEPMASS=238.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103652 SCANS=1218 69.484383 2037.0 71.660454 2257.0 82.40152 2113.0 92.382919 2124.0 106.498222 2238.0 133.039398 5240.0 134.047226 47018.0 179.902252 7492.0 181.918457 19464.0 197.432358 2719.0 202.109955 287577.0 237.871216 22957.0 255.916611 2232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103653 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O2/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3 INCHIAUX=JTTIFEIDOQSMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103653 SCANS=1219 55.93491 16888.0 59.276821 16868.0 68.997643 5117.0 77.039833 4719.0 83.738159 3255.0 84.845749 3479.0 91.054077 40968.0 95.264832 3149.0 103.054207 24140.0 104.274307 4186.0 105.033607 7678.0 109.064781 6696.0 129.032867 32094.0 135.044113 69987.0 153.054108 4969.0 165.070282 4637.0 166.077408 16657.0 178.07695 33848.0 179.089874 4754.0 181.100861 15709.0 183.911133 26067.0 194.073715 5067.0 201.922607 25579.0 203.047668 5472.0 213.922485 140958.0 222.067245 7453.0 231.933609 18358.0 236.083282 18824.0 236.135391 6217.0 237.090805 23982346.0 238.051727 5971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103654 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O2/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3 INCHIAUX=JTTIFEIDOQSMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103654 SCANS=1220 55.934769 18372.0 69.478493 3489.0 76.560944 2988.0 81.871407 3212.0 82.391281 3448.0 90.947807 4224.0 90.977097 3574.0 91.054573 16498.0 103.054268 4909.0 105.034264 3645.0 129.033173 11098.0 135.044067 30939.0 142.59465 3175.0 166.077866 7334.0 178.077286 15976.0 183.911819 35211.0 195.911652 6488.0 195.947861 7561.0 201.922775 17707.0 203.939178 11767.0 212.040314 4234.0 213.92247 141402.0 222.066605 6710.0 231.934052 22062.0 235.076187 5011.0 236.081421 7876.0 236.152878 13817.0 237.090744 12797000.0 238.0345 14394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103655 PEPMASS=259.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Methylflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O2/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3 INCHIAUX=JTTIFEIDOQSMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103655 SCANS=1221 52.90818 1996.0 59.868351 1973.0 62.506031 1900.0 64.541168 2179.0 67.168701 2291.0 68.74865 2549.0 73.941658 2326.0 85.217056 2271.0 105.302017 2753.0 155.974579 3925.0 224.452515 4044.0 226.953064 3950.0 235.959183 5594.0 236.615158 2480.0 259.072876 1105014.0 259.280945 3478.0 277.084015 44068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103656 PEPMASS=259.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Methylflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O2/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3 INCHIAUX=JTTIFEIDOQSMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103656 SCANS=1222 70.205559 1980.0 79.021431 3126.0 102.499229 2189.0 118.628433 3160.0 120.724663 2472.0 136.825043 2081.0 155.974121 3059.0 186.618164 2788.0 188.845322 2346.0 224.450119 2479.0 227.112305 4408.0 235.958542 3126.0 259.072815 377616.0 259.283844 15728.0 259.312256 2208.0 277.083374 11453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103657 PEPMASS=315.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pergolide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 INCHIAUX=YEHCICAEULNIGD-MZMPZRCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103657 SCANS=1223 56.049999 5065.0 58.06575 20844.0 60.081188 96228.0 61.011101 203715.0 61.01442 10813.0 63.342251 7824.0 68.226013 4789.0 70.065491 46244.0 72.081131 904370.0 75.026703 34165.0 82.377937 4827.0 87.026604 11173.0 89.041939 8798.0 98.096329 128738.0 98.10302 7752.0 100.112244 60811.0 103.057747 6721.0 104.257973 6623.0 112.111938 199142.0 124.112221 11472.0 129.069519 6792.0 130.065048 249820.0 143.085892 9049.0 144.081039 40608.0 154.064972 720210.0 155.072678 114113.0 156.080368 85561.0 158.09964 57246.0 165.069962 49367.0 166.077866 6894.0 167.072784 619926.0 168.080597 246939.0 169.076111 34485.0 169.088577 21589.0 170.080124 10384.0 170.096237 320500.0 170.11235 11558.0 172.115021 140118.0 179.085709 213319.0 180.080582 567840.0 181.08786 49744.0 181.103134 137186.0 182.096313 239141.0 183.088928 8707.0 183.105881 20142.0 184.112427 45619.0 186.129837 37644.0 191.086456 62167.0 192.079697 44483.0 193.088562 516347.0 194.096344 207767.0 195.103989 84043.0 196.111923 809251.0 198.127792 275135.0 206.095291 66761.0 207.103104 53444.0 208.112 6467885.0 209.120407 27007.0 210.127548 761095.0 212.131073 95157.0 213.139694 12188.0 223.121353 11119.0 224.130585 30159.0 225.138351 108036.0 226.145615 27533.0 239.153763 48823.0 244.114655 127059.0 246.131485 101992.0 256.115723 151931.0 257.108948 9005.0 258.130768 175122.0 265.170288 28324.0 267.185303 723005.0 271.122559 16637.0 272.134125 111037.0 273.141937 62341.0 273.923187 19078.0 286.159302 10242.0 296.954376 8158.0 300.165558 75329.0 313.17453 110584.0 313.732697 36245.0 314.179962 31388.0 315.188538 42239132.0 316.655426 40071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103658 PEPMASS=455.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[((9S,10S,14R)-9-acetyl-10,14-dimethylpentacyclo[11.8.0.0<2,10>.0<4,9>.0<14, 19>]henicos-18-en-17-ylidene)azamethyl]ethoxycarboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=NN=C1C=C2CCC3C(CCC4(C)C3CC3CCCCC34C(C)=O)C2(C)CC1 INCHI=InChI=1S/C28H42N2O3/c1-5-33-25(32)30-29-21-11-14-26(3)19(16-21)9-10-22-23(26)12-15-27(4)24(22)17-20-8-6-7-13-28(20,27)18(2)31/h16,20,22-24H,5-15,17H2,1-4H3,(H,30,32)/b29-21+/t20?,22?,23?,24?,26-,27-,28-/m0/s1 INCHIAUX=ZGBFIPQSPKDRKC-RQDVIBFTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103658 SCANS=1224 53.31501 117392.0 62.024151 234095.0 62.400169 120030.0 67.054672 817506.0 70.065643 189786.0 79.054482 289934.0 81.070221 1159759.0 82.06517 225563.0 83.085587 177399.0 90.055344 132485.0 91.054413 216186.0 93.070122 810132.0 94.065239 1156727.0 95.085503 968708.0 96.080757 842965.0 105.069748 621124.0 106.065231 811704.0 107.085518 751375.0 108.080544 559277.0 109.088768 199444.0 109.101112 1092090.0 110.096008 203775.0 112.076202 312487.0 119.085709 735515.0 120.081062 816714.0 121.089851 128328.0 121.100868 1024362.0 122.096558 668087.0 123.05526 1078814.0 123.092247 191695.0 123.104362 251902.0 124.075417 131522.0 125.096191 659578.0 131.085251 736721.0 132.081375 143870.0 133.100998 1675533.0 134.096527 293720.0 135.116852 3156038.0 136.112045 294137.0 137.071014 6437280.0 141.06604 976079.0 143.085388 308570.0 145.089905 119917.0 145.101166 1095264.0 146.096603 205536.0 147.116791 4783208.0 148.112061 300671.0 149.070892 5322307.0 149.132721 2201872.0 151.111115 246964.0 155.081497 7030169.0 157.099762 840383.0 159.116562 2045163.0 160.111465 261546.0 161.132599 2938103.0 162.128479 192103.0 163.086136 290549.0 163.148376 232117.0 165.127197 273856.0 167.081436 5868248.0 169.097336 3029163.0 171.116852 555158.0 172.111465 193023.0 172.922104 163672.0 173.132477 3043008.0 174.127838 859954.0 175.133713 234933.0 175.149399 531608.0 176.143173 1415985.0 177.101883 130262.0 177.127518 739005.0 181.097321 740130.0 182.117722 112710.0 183.112793 22031520.0 185.132324 881110.0 187.1483 798283.0 188.142242 297080.0 189.12735 214544.0 189.164322 183176.0 190.158646 185458.0 191.141312 189978.0 195.112778 26475436.0 197.131805 567452.0 199.148193 1061692.0 200.143631 643290.0 201.164078 850755.0 203.142181 183941.0 205.133606 152288.0 209.128952 1897121.0 211.147934 730757.0 212.311279 182595.0 212.332977 170663.0 213.163605 752308.0 214.158066 251006.0 215.180328 254028.0 217.133118 189775.0 218.154327 211148.0 219.149628 624662.0 225.162659 275508.0 227.179001 631820.0 228.175552 677332.0 231.149734 182565.0 237.164703 168509.0 241.194473 208075.0 242.191269 258188.0 251.178085 232630.0 255.212494 238236.0 263.174774 220143.0 267.212219 233316.0 271.180969 167168.0 277.191376 279743.0 291.210846 136729.0 292.576874 137661.0 293.228088 174956.0 305.222473 166439.0 307.242645 871829.0 309.257538 674891.0 310.250977 214452.0 322.254669 943936.0 323.25946 156619.0 324.268524 3246248.0 333.259705 163484.0 339.281921 239394.0 341.29718 278939.0 348.26709 519871.0 351.26947 503343.0 352.263977 865373.0 365.257751 708602.0 366.278473 2355016.0 367.281708 5176681.0 382.300873 734017.0 383.258301 158512.0 383.309418 1668210.0 385.289978 975451.0 391.27182 377531.0 409.284485 15680381.0 411.297729 2139382.0 413.31546 4435505.0 427.295288 12099820.0 437.315125 308173.0 440.304901 240041.0 455.326508 630388352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103659 PEPMASS=477.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[((9S,10S,14R)-9-acetyl-10,14-dimethylpentacyclo[11.8.0.0<2,10>.0<4,9>.0<14, 19>]henicos-18-en-17-ylidene)azamethyl]ethoxycarboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=NN=C1C=C2CCC3C(CCC4(C)C3CC3CCCCC34C(C)=O)C2(C)CC1 INCHI=InChI=1S/C28H42N2O3/c1-5-33-25(32)30-29-21-11-14-26(3)19(16-21)9-10-22-23(26)12-15-27(4)24(22)17-20-8-6-7-13-28(20,27)18(2)31/h16,20,22-24H,5-15,17H2,1-4H3,(H,30,32)/b29-21+/t20?,22?,23?,24?,26-,27-,28-/m0/s1 INCHIAUX=ZGBFIPQSPKDRKC-RQDVIBFTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103659 SCANS=1225 52.100491 4937.0 59.299461 5173.0 82.392387 5440.0 118.644753 7110.0 171.566193 6498.0 198.764282 5238.0 252.268112 6258.0 327.493866 5575.0 376.903442 6473.0 405.287079 26002.0 419.271393 11482.0 462.292358 6983.0 477.308685 22894956.0 495.318878 68643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103660 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4'-dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1 INCHI=InChI=1S/C17H14O4/c1-19-12-9-7-11(8-10-12)16-17(20-2)15(18)13-5-3-4-6-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AFIUIJXKXMMNCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103660 SCANS=1226 51.013359 3529.0 52.18058 3551.0 53.852482 3973.0 67.413017 4276.0 68.855667 4971.0 70.134361 3385.0 73.87159 3657.0 77.423241 3602.0 104.279251 5200.0 119.049606 5527.0 120.780968 4218.0 121.029007 16050.0 121.065407 5436.0 133.028778 5306.0 133.426208 4412.0 135.043869 43998.0 138.089127 21838.0 147.044724 7899.0 181.064743 4420.0 184.249542 4437.0 208.086212 4567.0 225.05426 16564.0 229.879425 4857.0 237.052963 43069.0 239.06987 17821.0 240.07724 142317.0 251.069733 16254.0 253.048981 175991.0 259.962982 9006.0 267.038269 10697.0 267.064789 712731.0 268.072662 7508239.0 279.30835 4811.0 281.080017 5611.0 281.871552 18611.0 282.087219 16632.0 283.096069 20561902.0 284.328522 20367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103661 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4'-dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1 INCHI=InChI=1S/C17H14O4/c1-19-12-9-7-11(8-10-12)16-17(20-2)15(18)13-5-3-4-6-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AFIUIJXKXMMNCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103661 SCANS=1227 52.432461 2400.0 56.443802 2391.0 56.579811 2613.0 59.14415 3294.0 59.954731 2884.0 63.038929 2812.0 66.205643 2478.0 67.876808 2696.0 71.210411 3288.0 73.94487 2648.0 90.976448 2899.0 118.64518 2981.0 122.377434 2554.0 202.889633 2688.0 210.246887 5928.0 284.605286 2880.0 290.054688 142805.0 305.077942 4545929.0 306.496979 2867.0 323.088196 58456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103662 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-ethoxy-1-(1,2,3,4-tetrahydrobeta-carbolinyl)benzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1 INCHI=InChI=1S/C19H20N2O/c1-2-22-14-9-7-13(8-10-14)18-19-16(11-12-20-18)15-5-3-4-6-17(15)21-19/h3-10,18,20-21H,2,11-12H2,1H3 INCHIAUX=JLECVQFDYUGISI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103662 SCANS=1228 57.542191 4250.0 58.578461 4515.0 61.32172 4162.0 64.244781 7507.0 64.24794 4861.0 91.054482 5347.0 105.069946 93026.0 107.049057 384796.0 115.05471 4825.0 118.064842 5185.0 118.645439 4993.0 118.655121 5141.0 122.059868 9613.0 130.065048 437635.0 131.049164 93826.0 133.064713 124622.0 135.080322 1771356.0 142.065109 7169.0 143.073029 9172.0 144.080612 367104.0 150.091187 177359.0 154.064301 57988.0 156.080719 5761.0 156.656219 4632.0 158.096313 3207653.0 159.080109 94337.0 164.106705 7587.0 171.091461 686078.0 180.081253 7565.0 193.088577 6556.0 194.096375 5965.0 195.078751 16623.0 204.081207 23747.0 205.08902 6037.0 206.09494 8953.0 208.111664 16996.0 217.088654 8809.0 218.095825 129477.0 219.081314 14908.0 219.104065 44389.0 220.075989 27082.0 220.111435 23402.0 221.083374 67241.0 222.091064 1170369.0 230.096237 65136.0 231.103928 26701.0 233.082794 29581.0 234.090912 55782.0 235.098312 146624.0 235.69043 4402.0 236.106613 2022513.0 246.090088 48691.0 246.852615 5934.0 247.098434 72141.0 248.10675 323987.0 249.113708 27627.0 250.122299 15460168.0 251.148987 16839.0 260.112488 6502.0 262.12207 18302.0 263.029449 8376.0 263.129517 9010.0 264.137878 15468227.0 265.251648 18821.0 274.953552 5246.0 276.137787 4411433.0 293.164215 4052314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103663 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3'-DIMETHOXYFLAVONE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)17-10-15(18)14-9-13(20-2)6-7-16(14)21-17/h3-10H,1-2H3 INCHIAUX=LLLIKVGWTVPYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103663 SCANS=1229 60.516121 3503.0 66.733307 3378.0 82.385742 3942.0 102.978104 2691.0 118.637459 4143.0 124.582527 3478.0 133.063934 4747.0 138.08873 25498.0 143.683716 3060.0 151.040024 24032.0 159.043427 3396.0 168.041428 7981.0 227.104675 3991.0 236.948929 6095.0 240.077896 626742.0 251.067932 3632.0 253.087372 3415.0 255.099121 7265.0 259.964325 13448.0 268.072723 641185.0 281.082428 13421.0 282.091858 4905.0 283.096313 12877407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103664 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3'-DIMETHOXYFLAVONE CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)17-10-15(18)14-9-13(20-2)6-7-16(14)21-17/h3-10H,1-2H3 INCHIAUX=LLLIKVGWTVPYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103664 SCANS=1230 76.468407 2236.0 78.87281 2091.0 90.976982 4519.0 116.867821 2399.0 123.102798 2325.0 191.257111 2404.0 259.084747 2412.0 305.078033 928735.0 305.162384 37820.0 305.208893 18010.0 323.088043 46550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103665 PEPMASS=358.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(6,7-diethoxy(1,2,3,4-tetrahydroisoquinolyl))-2,4-dimethoxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1OC)NCC2 INCHI=InChI=1S/C21H27NO4/c1-5-25-19-11-14-9-10-22-21(17(14)13-20(19)26-6-2)16-8-7-15(23-3)12-18(16)24-4/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3 INCHIAUX=IWFAKKQEWNYNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103665 SCANS=1231 55.393051 4450.0 65.038788 21196.0 67.054573 5012.0 73.330833 4165.0 78.046951 6427.0 79.05484 5968.0 82.041557 4974.0 91.054291 171093.0 92.388443 4569.0 93.070213 32445.0 93.908867 4769.0 95.048927 7253.0 95.085403 8593.0 103.054077 5690.0 106.041458 8107.0 108.056877 62699.0 109.064194 6311.0 118.064751 40706.0 119.048988 76587.0 121.064629 870569.0 123.043938 42820.0 123.080238 727075.0 125.059509 6170.0 131.049026 29382.0 133.064529 5732.0 136.051895 101761.0 136.075516 5914.0 136.230545 4272.0 137.059601 216758.0 139.07518 464496.0 145.063446 4083.0 145.516113 4542.0 146.059937 100810.0 147.043701 50132.0 147.066742 5302.0 148.075287 7069.0 149.059296 9218.0 149.070709 72046.0 150.054749 6223.0 150.596313 6090.0 151.075165 9376516.0 151.556168 5343.0 157.063919 4596.0 160.074051 4973.0 161.059982 6165.0 161.083099 56888.0 162.055466 15536.0 162.091858 4774.0 164.070053 38055.0 165.090744 355966.0 166.085922 167622.0 166.573425 4720.0 174.067215 65636.0 174.090652 51289.0 175.075195 225463.0 175.098892 765236.0 176.106735 21837.0 177.077103 17442.0 177.092499 5837.0 178.085815 154503.0 179.106781 123659.0 183.009476 4497.0 190.085632 7133.0 191.093521 115660.0 192.101212 131701.0 193.122192 166317.0 203.106277 240864.0 207.124893 373188.0 218.11821 7102.0 220.132736 1028413.0 239.105865 10168.0 241.085815 20300.0 252.077637 10093.0 253.08429 10373.0 267.100037 43501.0 268.107819 9085.0 269.11673 28307.0 281.117981 31490.0 282.122131 6985.0 283.096741 5367.0 285.113007 5529.0 295.131317 5433.0 296.139343 70609.0 297.112213 12858.0 297.148193 35904.0 310.155762 22113.0 312.133179 38055.0 313.142761 60669.0 314.13916 9671.0 327.159546 5127.0 329.166718 33242.0 341.173889 747743.0 343.175903 18879.0 356.457184 13519.0 358.200409 14432754.0 359.954773 18608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103666 PEPMASS=715.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(6,7-diethoxy(1,2,3,4-tetrahydroisoquinolyl))-2,4-dimethoxybenzene CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1OC)NCC2 INCHI=InChI=1S/C21H27NO4/c1-5-25-19-11-14-9-10-22-21(17(14)13-20(19)26-6-2)16-8-7-15(23-3)12-18(16)24-4/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3 INCHIAUX=IWFAKKQEWNYNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103666 SCANS=1232 92.822701 3241.0 104.296501 4015.0 121.064636 18562.0 123.080482 23298.0 139.075272 13540.0 141.886902 3511.0 146.057831 3072.0 151.07518 427993.0 165.090927 13311.0 166.085876 12245.0 175.076431 3958.0 175.098953 34902.0 179.106445 6494.0 192.101715 5065.0 193.122345 11834.0 193.719711 3294.0 203.106888 14361.0 207.125259 16093.0 220.132965 37030.0 341.174896 20176.0 358.20047 1301874.0 566.234802 4656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103667 PEPMASS=267.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:90416 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc2cc3ccc(N(C)C)cc3[o+]c2c1 INCHI=InChI=1S/C17H19N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11H,1-4H3/q+1 INCHIAUX=MTENKDNBVMPHAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103667 SCANS=1233 56.967449 4257.0 73.944679 4106.0 81.30983 3708.0 82.788498 3676.0 85.441231 3299.0 87.817436 3712.0 95.669807 4430.0 104.272072 5491.0 128.158127 4423.0 183.913757 4477.0 202.896408 9542.0 220.905014 37621.0 222.089813 5625.0 223.099503 39176.0 224.107529 16737.0 235.08725 7692.0 251.117172 433916.0 252.125275 338938.0 255.087601 19718.0 266.012604 5348.0 266.139984 17306.0 267.148651 33570376.0 268.292145 7525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103668 PEPMASS=387.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-6-(2-naphthyloxy)pyrimidin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc3ccccc3c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C23H18N2O2S/c1-16-13-22(27-20-12-11-17-7-5-6-10-19(17)14-20)25-23(24-16)28-15-21(26)18-8-3-2-4-9-18/h2-14H,15H2,1H3 INCHIAUX=KDDXEPFKCPQIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103668 SCANS=1234 50.56459 3191.0 51.02343 12803.0 53.03912 72309.0 59.53598 2966.0 60.358719 2904.0 67.470123 2938.0 77.039001 19234.0 81.03363 12153.0 84.044693 31661.0 87.623543 2542.0 91.054337 204955.0 92.361031 3271.0 95.049103 35983.0 104.754883 3169.0 105.033493 3505410.0 110.023781 4807.0 118.638588 4148.0 119.049072 146078.0 129.069641 32176.0 135.026062 46713.0 137.361252 4072.0 144.057022 6770.0 145.064453 4561.0 151.020432 5340.0 154.06459 15199.0 157.064331 27231.0 159.027283 4025.0 160.075165 4458.0 168.081055 3606.0 172.300385 3598.0 174.03656 4018.0 174.745667 3574.0 176.171402 3249.0 185.02919 22702.0 195.056519 4337.0 229.393219 3383.0 230.094971 25494.0 235.086411 127312.0 237.102142 16937.0 240.071716 6912.0 243.058609 15194.0 244.042236 4968.0 248.094742 30674.0 249.101791 125025.0 267.057739 45060.0 268.067261 4602.0 269.074463 25061.0 281.0737 70266.0 282.082031 24601.0 286.068787 23574.0 294.355347 3611.0 303.096069 10617.0 304.078552 62461.0 309.069366 5242.0 325.133179 18465.0 369.105316 111408.0 385.102234 4858.0 385.15094 6840.0 387.115631 7190119.0 389.096771 6875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103669 PEPMASS=409.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-6-(2-naphthyloxy)pyrimidin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc3ccccc3c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C23H18N2O2S/c1-16-13-22(27-20-12-11-17-7-5-6-10-19(17)14-20)25-23(24-16)28-15-21(26)18-8-3-2-4-9-18/h2-14H,15H2,1H3 INCHIAUX=KDDXEPFKCPQIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103669 SCANS=1235 77.720451 2522.0 80.948433 3571.0 92.374023 2993.0 101.103928 3149.0 376.117279 3373.0 406.963501 3696.0 409.097565 3448987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103670 PEPMASS=385.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-6-(2-naphthyloxy)pyrimidin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc3ccccc3c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C23H18N2O2S/c1-16-13-22(27-20-12-11-17-7-5-6-10-19(17)14-20)25-23(24-16)28-15-21(26)18-8-3-2-4-9-18/h2-14H,15H2,1H3 INCHIAUX=KDDXEPFKCPQIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103670 SCANS=1236 67.843491 2585.0 73.957977 2370.0 75.42746 2607.0 100.799896 2399.0 104.287903 5058.0 112.985641 327937.0 133.935303 2834.0 137.006088 4827.0 180.972824 73871.0 185.399078 2451.0 214.792282 3026.0 247.087128 3952.0 248.960266 106999.0 251.082062 4401.0 266.050995 4467.0 280.067261 187123.0 308.106354 4513.0 316.946991 16011.0 351.113464 10568.0 364.98349 3663.0 384.978607 52870.0 385.10141 514754.0 433.566437 3031.0 597.806152 2665.0 744.385681 3060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103671 PEPMASS=428.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MORICIZINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 INCHI=InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) INCHIAUX=FUBVWMNBEHXPSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103671 SCANS=1237 56.04987 47452.0 60.537659 3895.0 64.249496 3317.0 70.065491 114769.0 72.081078 39327.0 73.946533 4915.0 82.391586 3904.0 83.303848 3392.0 92.370842 4113.0 100.075706 7336968.0 100.335083 5986.0 102.295967 3524.0 115.764778 3287.0 142.086197 680700.0 147.406998 3154.0 149.545883 2927.0 185.37851 3116.0 428.163208 4836275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103672 PEPMASS=450.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MORICIZINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 INCHI=InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) INCHIAUX=FUBVWMNBEHXPSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103672 SCANS=1238 62.841259 3390.0 67.673248 3881.0 68.003014 3985.0 79.150291 3969.0 100.075684 190623.0 104.924454 3553.0 110.05732 6635.0 118.651558 3515.0 152.660706 3534.0 154.980148 3899.0 240.77124 4508.0 308.058594 20821.0 309.063538 6520.0 317.033569 4867.0 328.700195 3510.0 335.044556 19047.0 351.076599 411547.0 363.076599 1211714.0 377.115234 4788.0 378.123993 7436.0 404.103607 7912.0 447.685974 7646.0 450.145081 14784998.0 452.622772 8088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103673 PEPMASS=426.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MORICIZINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 INCHI=InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) INCHIAUX=FUBVWMNBEHXPSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103673 SCANS=1239 50.92289 2615.0 53.185081 2822.0 73.95356 3511.0 104.086807 2866.0 137.23671 3528.0 138.363297 3035.0 148.12999 3493.0 148.459915 3261.0 172.310272 3138.0 195.921539 3169.0 196.020554 3477.0 207.057068 25437.0 211.033615 4206.0 211.162659 3513.0 213.049484 11926.0 238.020676 79790.0 239.028656 2924088.0 249.067871 4755.0 252.035553 3549.0 260.061005 3220.0 261.068115 4846.0 265.04248 5226.0 280.031494 77149.0 281.039154 447258.0 293.039246 249366.0 293.09433 4319.0 321.032806 3511.0 326.968842 2966.0 339.083588 6969.0 354.130341 40110.0 354.454376 3840.0 380.107727 669154.0 426.149841 1715988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103674 PEPMASS=462.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MORICIZINE CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 INCHI=InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) INCHIAUX=FUBVWMNBEHXPSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103674 SCANS=1240 51.363441 2355.0 53.17345 2477.0 80.068207 2455.0 92.375381 3086.0 110.003639 2446.0 118.64859 2537.0 167.282227 2514.0 185.390945 2476.0 239.02948 29987.0 281.04068 4265.0 336.416595 2514.0 354.126862 2737.0 426.090302 4521.0 426.149567 58035.0 462.125061 4225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103675 PEPMASS=699.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="26,28-dimethoxy-5,11,17,23-tetrakis(tert-butyl)pentacyclo[19.3.1.1<3,7>.1<9,13 >.1<15,19>]octacosa-1(25),3,5,7(26),9,11,13(27),15(28),16,18,21,23-dodecaene-2 5,27-diol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1O)C2 INCHI=InChI=1S/C46H60O4/c1-43(2,3)35-19-27-15-31-23-37(45(7,8)9)25-33(41(31)49-13)17-29-21-36(44(4,5)6)22-30(40(29)48)18-34-26-38(46(10,11)12)24-32(42(34)50-14)16-28(20-35)39(27)47/h19-26,47-48H,15-18H2,1-14H3 INCHIAUX=SDNQRJYYUPMBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103675 SCANS=1241 58.293732 4348.0 61.567402 4425.0 66.756699 5019.0 69.361763 4998.0 74.318329 5354.0 83.447166 4545.0 85.720467 5056.0 119.085617 5375.0 613.32605 29364.0 627.342651 91046.0 639.355774 20739.0 642.369995 35961.0 643.374878 125197.0 651.3703 36199.0 653.395447 65435.0 654.368591 50251.0 666.397095 26098.0 667.417786 17158.0 668.403015 25788.0 669.390259 2188787.0 683.411072 32704.0 684.412048 818329.0 694.641052 11931.0 699.437134 22539312.0 704.2771 10700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103676 PEPMASS=694.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="26,28-dimethoxy-5,11,17,23-tetrakis(tert-butyl)pentacyclo[19.3.1.1<3,7>.1<9,13 >.1<15,19>]octacosa-1(25),3,5,7(26),9,11,13(27),15(28),16,18,21,23-dodecaene-2 5,27-diol CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1O)C2 INCHI=InChI=1S/C46H60O4/c1-43(2,3)35-19-27-15-31-23-37(45(7,8)9)25-33(41(31)49-13)17-29-21-36(44(4,5)6)22-30(40(29)48)18-34-26-38(46(10,11)12)24-32(42(34)50-14)16-28(20-35)39(27)47/h19-26,47-48H,15-18H2,1-14H3 INCHIAUX=SDNQRJYYUPMBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103676 SCANS=1242 54.07835 3824.0 55.16988 4098.0 57.070309 54321.0 57.671341 3670.0 60.551811 4411.0 82.94426 4407.0 89.03054 3702.0 104.307457 5663.0 107.04937 36135.0 118.023262 4172.0 119.048767 29589.0 119.118973 3726.0 121.055397 7650.0 121.064697 183800.0 121.100594 3986.0 131.049637 5311.0 135.080307 46623.0 145.064911 58126.0 147.116928 4616.0 149.095154 7368.0 149.62999 4046.0 154.738876 3935.0 159.080017 5928.0 163.111649 28987.0 173.095825 6552.0 175.111572 206392.0 176.651123 4568.0 177.127167 386466.0 182.616913 4540.0 185.219818 4070.0 187.111313 102930.0 188.11908 23443.0 191.142319 9766.0 197.095291 4253.0 201.127335 50464.0 202.13475 8482.0 207.079239 5211.0 209.152451 5035.0 211.074692 7562.0 213.091354 27682.0 225.090851 260947.0 227.106354 197941.0 239.106354 184828.0 241.122009 156964.0 241.188644 4405.0 253.121185 38402.0 265.158356 4777.0 269.154083 9708.0 281.153198 116318.0 283.16861 98636.0 295.168762 50248.0 297.183197 34478.0 309.184723 5604.0 315.137054 5472.0 321.218353 6531.0 331.130859 19646.0 331.309143 4587.0 333.148041 18100.0 337.216125 111266.0 339.229675 50264.0 345.147736 66514.0 347.163605 244380.0 351.231171 20661.0 353.249329 5444.0 359.162933 36913.0 389.207458 8586.0 401.210144 25816.0 403.224915 30937.0 421.179779 17212.0 451.188599 9621.0 453.205139 745751.0 457.271942 8323.0 459.291412 6449.0 477.24231 18107.0 486.411499 3829.0 496.562958 4478.0 507.254425 9387.0 509.268036 744443.0 513.335083 16159.0 533.302185 43913.0 563.314758 5041.0 565.33075 840028.0 589.367493 77908.0 621.392761 1036072.0 645.429321 100782.0 677.455566 2243239.0 694.482178 1906751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103677 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)c(OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-11-7-8-13(16(9-11)20-2)17-10-14(18)12-5-3-4-6-15(12)21-17/h3-10H,1-2H3 INCHIAUX=OUAHROFFUILDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103677 SCANS=1243 66.754089 3768.0 82.413002 3149.0 110.794594 2910.0 121.028526 46864.0 135.080704 5552.0 136.226517 3317.0 142.025314 3243.0 148.051956 63738.0 163.075317 13839.0 181.391312 2688.0 225.055191 21944.0 239.070389 6258.0 240.077713 27727.0 251.069901 91944.0 267.06546 50202.0 268.072723 496056.0 283.096283 5867514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103678 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)c(OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-11-7-8-13(16(9-11)20-2)17-10-14(18)12-5-3-4-6-15(12)21-17/h3-10H,1-2H3 INCHIAUX=OUAHROFFUILDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103678 SCANS=1244 60.54055 2221.0 73.95961 2041.0 83.783363 2115.0 84.959801 4136.0 90.977028 4632.0 103.032913 2398.0 136.211319 2649.0 136.223007 2631.0 137.699722 2625.0 185.435669 2443.0 258.87915 8854.0 305.078094 795701.0 305.169067 43362.0 323.086426 19756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103679 PEPMASS=289.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-a-naphthoflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H INCHIAUX=ZKMLQDNHMSFULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103679 SCANS=1245 90.976768 44388.0 92.365532 2448.0 113.880943 2231.0 118.635223 3159.0 119.049156 4876.0 133.320786 2455.0 158.964371 2435.0 162.082397 2166.0 168.450638 2054.0 171.043808 10144.0 173.373322 2418.0 189.054626 4034.0 203.66214 2362.0 220.934158 33630.0 233.094528 2506.0 237.908981 2701.0 238.6987 2277.0 289.085388 1329102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103680 PEPMASS=287.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-a-naphthoflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H INCHIAUX=ZKMLQDNHMSFULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103680 SCANS=1246 51.300892 2101.0 66.074242 2374.0 68.978348 2502.0 74.548889 2436.0 82.403374 2715.0 84.857063 2685.0 88.581253 2101.0 104.29084 3629.0 117.034599 158065.0 136.215714 3345.0 145.298248 2401.0 157.968948 2470.0 166.606613 2492.0 167.050354 152484.0 184.912323 2748.0 232.925766 5372.0 258.918396 5073.0 259.078094 3438.0 268.903198 12716.0 274.328796 2387.0 287.071747 1089185.0 287.223389 10128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103681 PEPMASS=311.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-a-naphthoflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H INCHIAUX=ZKMLQDNHMSFULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103681 SCANS=1247 52.32449 2583.0 57.07037 18498.0 73.942528 2786.0 99.436752 2204.0 103.340721 2614.0 108.193176 2337.0 111.04425 4301.0 153.054581 13337.0 153.090729 2481.0 164.208481 3558.0 181.049591 4837.0 191.105942 4246.0 196.013962 2656.0 209.117218 191389.0 237.111969 275807.0 255.122345 118718.0 255.152573 4038.0 266.925446 3201.0 279.483063 2861.0 282.919312 3454.0 293.174683 65010.0 311.067352 1831282.0 311.181183 90302.0 329.07785 87915.0 352.093658 56422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103682 PEPMASS=575.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-a-naphthoflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H INCHIAUX=ZKMLQDNHMSFULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103682 SCANS=1248 66.744293 2797.0 67.684303 2405.0 82.399628 3149.0 125.642151 2886.0 126.231033 2586.0 157.971741 3243.0 202.117386 2647.0 207.760422 2815.0 287.07251 30870.0 499.994415 2915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103683 PEPMASS=213.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)[nH]c1c(C)nccc12 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103683 SCANS=1249 51.344818 9349.0 51.34716 6049.0 53.279049 37520.0 63.757549 5626.0 118.633591 6889.0 134.978302 13479.0 150.95256 7708.0 169.07489 59592.0 170.083084 220262.0 182.086105 8562.0 185.106064 24459.0 198.078522 4386058.0 211.08606 26382.0 212.093231 32242.0 212.295731 10919.0 213.101791 71987784.0 213.911377 11277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103684 PEPMASS=213.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)[nH]c1c(C)nccc12 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103684 SCANS=1250 88.075661 14569.0 90.196892 3153.0 92.392662 3525.0 99.83667 3737.0 125.531593 3427.0 169.076431 11717.0 170.084 23587.0 198.078552 529517.0 211.085281 4737.0 212.093552 5966.0 212.302261 28533.0 213.101959 18291704.0 213.905823 30095.0 267.021118 4287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103685 PEPMASS=211.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HARMINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)[nH]c1c(C)nccc12 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103685 SCANS=1251 62.196972 2775.0 88.200417 2232.0 92.372566 2953.0 127.425583 2520.0 134.148178 2613.0 138.293259 2332.0 138.305374 2630.0 138.965576 8368.0 166.959747 13645.0 168.068726 2932.0 182.954666 24068.0 196.064362 1610230.0 209.077744 2851.0 210.949692 16096.0 211.051071 52685.0 211.087875 1299373.0 228.959396 4627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103686 PEPMASS=211.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HARMINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)[nH]c1c(C)nccc12 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103686 SCANS=1252 60.550591 2239.0 80.176224 2229.0 114.35527 3041.0 115.411903 2782.0 117.383003 2661.0 122.969757 2775.0 138.965302 5587.0 143.432266 2824.0 154.960342 2984.0 166.95961 10238.0 168.070206 3191.0 182.954437 16406.0 195.058136 2459.0 196.064255 1489317.0 209.816772 10574.0 210.948227 8680.0 211.087753 1232679.0 228.959991 3720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103687 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1 INCHI=InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3 INCHIAUX=KIEVPIBIYKKJRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103687 SCANS=1253 52.832211 6495.0 56.96545 11694.0 60.53318 7566.0 63.276039 34365.0 73.945801 8218.0 82.39196 7534.0 95.04921 9737.0 98.983818 8112.0 104.274719 8848.0 114.630836 6951.0 121.019211 12323.0 121.028427 109544.0 133.06488 33148.0 165.070358 14029.0 166.077942 12822.0 180.025604 35758.0 183.524323 35943.0 189.029938 67669.0 189.5327 12559.0 192.53009 43445.0 194.073242 29746.0 201.53418 295132.0 202.036118 124236.0 203.027496 29881.0 204.037094 33911.0 209.046997 11261.0 210.067322 2013014.0 210.539673 691398.0 211.041214 199990.0 213.041885 261571.0 213.545029 118622.0 218.052231 40371.0 218.553726 12354.0 220.553329 13703.0 221.059631 30373.0 222.048065 263929.0 222.069 16902.0 222.549774 104724.0 224.549591 33561.0 225.05275 28314.0 225.090744 38485.0 229.558853 138089.0 230.061905 37499.0 233.555481 32390.0 238.06221 2587659.0 239.06572 13371.0 251.072083 34299.0 252.048889 38963.0 252.078018 39752.0 253.085541 65848036.0 254.12851 38118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103688 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1 INCHI=InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3 INCHIAUX=KIEVPIBIYKKJRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103688 SCANS=1254 58.227921 39789.0 66.736198 50736.0 70.179008 38591.0 86.483109 42200.0 95.049141 39261.0 104.273651 39405.0 121.028664 276541.0 133.06424 53435.0 138.195694 38501.0 138.965683 43801.0 159.044815 53296.0 192.606918 43470.0 194.072968 85001.0 210.067215 5079215.0 225.091721 83703.0 238.062164 6289187.0 251.071609 167007.0 252.048691 63269.0 252.077682 232661.0 253.085571 209091232.0 254.129318 86999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103689 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1 INCHI=InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3 INCHIAUX=KIEVPIBIYKKJRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103689 SCANS=1255 104.278084 2137.0 113.929863 2550.0 178.168503 2420.0 179.171204 2456.0 210.950836 8469.0 219.992737 2271.0 260.914825 2546.0 275.067322 408347.0 275.161469 14892.0 275.19693 4567.0 275.265503 9081.0 293.0784 11038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103690 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1 INCHI=InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3 INCHIAUX=KIEVPIBIYKKJRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103690 SCANS=1256 51.539799 1967.0 61.111408 2314.0 68.325058 2267.0 113.636757 2416.0 114.71389 2159.0 114.722893 2443.0 121.435249 2103.0 145.560349 2071.0 147.205368 1979.0 212.536392 11937.0 224.044098 2660.0 227.805222 2442.0 231.556076 9023.0 275.067688 546176.0 293.078522 23490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103691 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000092873 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H28N2O4/c1-15-7-6-8-18(16(15)2)23-9-11-24(12-10-23)22(25)17-13-19(26-3)21(28-5)20(14-17)27-4/h6-8,13-14H,9-12H2,1-5H3 INCHIAUX=HACLGAXVNPAGBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103691 SCANS=1257 53.039051 4433.0 53.653179 3518.0 58.59779 3382.0 69.03389 3979.0 69.470528 3187.0 75.043999 5204.0 77.123001 3577.0 79.054482 44358.0 81.033981 7000.0 81.069977 34106.0 91.054512 3658.0 92.366463 3637.0 96.056923 14097.0 107.048714 5771.0 109.064537 48503.0 111.080399 20801.0 113.023087 22573.0 113.059486 5503.0 122.036163 29620.0 124.051933 48802.0 127.038651 4768.0 128.046906 44626.0 137.022797 7914.0 139.075272 141620.0 141.018051 43755.0 143.070206 15664.0 151.038925 6481.0 152.046341 151241.0 156.041412 92170.0 167.070648 4711.0 170.055847 4618.0 180.040497 6128.0 184.037109 6914.0 185.080841 26697.0 189.138504 59362.0 194.361053 14907.0 195.06488 11697547.0 195.774384 12444.0 205.749664 3909.0 238.107925 14890.0 240.121765 4343.0 342.168091 17790.0 358.877319 4300.0 376.931915 3806.0 380.26593 4209.0 383.257324 4137.0 385.211151 4350138.0 390.074097 3840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103692 PEPMASS=407.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000092873 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H28N2O4/c1-15-7-6-8-18(16(15)2)23-9-11-24(12-10-23)22(25)17-13-19(26-3)21(28-5)20(14-17)27-4/h6-8,13-14H,9-12H2,1-5H3 INCHIAUX=HACLGAXVNPAGBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103692 SCANS=1258 92.363922 3193.0 94.970047 2904.0 100.956253 3199.0 114.790657 3247.0 157.946106 3275.0 273.828186 3563.0 365.958649 3517.0 392.168427 3199.0 407.193268 4290357.0 425.203705 273256.0 425.270935 6235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103693 PEPMASS=403.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C19H16F6N2O/c20-18(21,22)14-7-15(19(23,24)25)9-16(8-14)26-17(28)11-27-6-5-12-3-1-2-4-13(12)10-27/h1-4,7-9H,5-6,10-11H2,(H,26,28) INCHIAUX=HRZSAFRGOHKALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103693 SCANS=1259 56.924389 3409.0 73.887917 4243.0 82.401299 3835.0 84.109596 3179.0 85.364777 3403.0 91.053978 16587.0 92.977562 3347.0 101.757942 3702.0 103.38324 3273.0 105.069733 114275.0 115.053833 5641.0 117.069809 85383.0 119.085297 120880.0 129.069412 24554.0 130.06517 5649.0 131.072739 72366.0 134.096664 7049.0 136.218414 5471.0 144.080536 50900.0 146.096191 6893390.0 194.070877 3410.0 225.344604 3242.0 226.946732 3644.0 242.039261 94499.0 299.060425 82806.0 403.123016 9680350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103694 PEPMASS=401.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C19H16F6N2O/c20-18(21,22)14-7-15(19(23,24)25)9-16(8-14)26-17(28)11-27-6-5-12-3-1-2-4-13(12)10-27/h1-4,7-9H,5-6,10-11H2,(H,26,28) INCHIAUX=HRZSAFRGOHKALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103694 SCANS=1260 50.38229 2925.0 67.611717 3087.0 81.320343 2657.0 98.545403 2854.0 116.051132 3567.0 118.669197 3264.0 130.065659 14965.0 133.865707 3311.0 144.081558 14984.0 146.097549 32840.0 148.582932 2710.0 209.851059 3068.0 209.871475 10239.0 228.025497 1148079.0 254.00528 3498.0 268.020264 95788.0 276.987274 3097.0 294.981049 3195.0 297.046326 38981.0 316.981628 4454.0 401.109619 3454833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103695 PEPMASS=437.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C19H16F6N2O/c20-18(21,22)14-7-15(19(23,24)25)9-16(8-14)26-17(28)11-27-6-5-12-3-1-2-4-13(12)10-27/h1-4,7-9H,5-6,10-11H2,(H,26,28) INCHIAUX=HRZSAFRGOHKALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103695 SCANS=1261 59.119518 2944.0 69.323547 2988.0 74.645332 2847.0 89.955231 3044.0 92.388809 3156.0 93.212624 2655.0 112.601753 2696.0 130.065552 2735.0 135.899521 2749.0 146.097763 16597.0 164.926804 6614.0 165.226288 2666.0 174.9561 3590.0 210.204376 5091.0 228.02562 469982.0 232.915054 5440.0 266.986328 4569.0 268.019287 26650.0 297.047028 12199.0 332.980713 4338.0 401.10965 2967785.0 436.986664 5477.0 437.087006 118210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103696 PEPMASS=584.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-piperidyl-5-(tri fluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCCCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C27H23F6N3O5/c1-40-24-11-16(5-8-23(24)41-20-13-18(27(31,32)33)12-19(15-20)36(38)39)25(37)34-21-14-17(26(28,29)30)6-7-22(21)35-9-3-2-4-10-35/h5-8,11-15H,2-4,9-10H2,1H3,(H,34,37) INCHIAUX=LCHFACNAJNHLNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103696 SCANS=1262 50.015591 6048.0 52.031139 10581.0 55.018291 91760.0 56.026039 19015.0 57.033932 4694.0 58.510799 4695.0 65.038788 5549.0 66.046547 16529.0 68.997414 31110.0 69.03376 46131.0 70.041527 23688.0 71.009483 4025.0 71.013107 54362.0 80.025574 32373.0 81.033623 5011.0 82.004967 6042.0 84.02066 34667.0 88.286697 4032.0 90.976723 4541.0 92.02507 5966.0 94.041183 25807.0 96.020416 20272.0 97.028374 187954.0 98.036186 93722.0 99.007622 372335.0 104.013153 4899.0 104.314049 6954.0 107.012589 47613.0 107.048927 9412.0 108.020393 115896.0 109.99987 16229.0 121.028214 193506.0 122.036011 140499.0 123.006958 8356.0 125.02317 238488.0 126.03064 24532.0 130.162598 5320.0 136.051208 10491.0 136.243317 4563.0 137.023148 474682.0 137.059387 26044.0 138.030823 59177.0 141.01767 8241.0 149.02301 23057.0 150.030945 478386.0 151.038712 464113.0 154.025787 4825951.0 156.03009 20818.0 164.031601 10582.0 165.018219 52152.0 174.01564 211764.0 176.757248 4367.0 182.020218 18394.0 190.010605 19149.0 192.026917 29962.0 195.052536 10256.0 207.974884 11615.0 207.997253 7238.0 226.950668 5411.0 239.07901 17384.0 243.109238 99100.0 253.035645 4850.0 268.05719 78185.0 268.08667 5924.0 299.051361 4419.0 312.047089 8633.0 340.041931 3819056.0 566.152161 20014.0 584.160339 9618349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103697 PEPMASS=582.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-piperidyl-5-(tri fluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCCCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C27H23F6N3O5/c1-40-24-11-16(5-8-23(24)41-20-13-18(27(31,32)33)12-19(15-20)36(38)39)25(37)34-21-14-17(26(28,29)30)6-7-22(21)35-9-3-2-4-10-35/h5-8,11-15H,2-4,9-10H2,1H3,(H,34,37) INCHIAUX=LCHFACNAJNHLNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103697 SCANS=1263 56.527618 3316.0 66.76133 4037.0 67.348267 3186.0 78.393837 3305.0 82.912392 3336.0 109.029198 8523.0 118.686852 4547.0 123.008713 8315.0 130.908249 3464.0 161.022583 7583.0 176.008774 22520.0 177.017044 23261.0 185.03334 50254.0 186.017136 5233.0 190.012085 228613.0 195.996231 7406.0 201.028046 44916.0 204.027252 3698.0 206.007004 1578016.0 211.049103 4302.0 241.096298 7537.0 243.112228 8108.0 251.033524 16645.0 251.081039 20048.0 264.052826 4315.0 266.043488 23251.0 267.074097 7829.0 269.09082 108655.0 281.043976 3990.0 292.022675 44712.0 293.031128 22911.0 308.054413 18058.0 322.069336 6406.0 376.103638 14281.0 377.112244 22389.0 420.045624 5144.0 435.055328 5821.0 436.043152 7780.0 449.064331 4777.0 463.057037 4694.0 496.07135 4170.0 497.062256 16793.0 505.135834 5368.0 519.114075 7874.0 521.130066 21064.0 535.146851 50996.0 582.1474 6013382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103698 PEPMASS=618.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-piperidyl-5-(tri fluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCCCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C27H23F6N3O5/c1-40-24-11-16(5-8-23(24)41-20-13-18(27(31,32)33)12-19(15-20)36(38)39)25(37)34-21-14-17(26(28,29)30)6-7-22(21)35-9-3-2-4-10-35/h5-8,11-15H,2-4,9-10H2,1H3,(H,34,37) INCHIAUX=LCHFACNAJNHLNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103698 SCANS=1264 51.004971 3234.0 59.27985 3750.0 66.762756 3914.0 123.008667 4436.0 180.633118 3248.0 185.033768 6009.0 190.011673 74255.0 201.028519 6554.0 204.030273 5633.0 206.006866 374641.0 218.779251 3417.0 230.701324 3924.0 251.081039 12107.0 266.043152 4047.0 269.09082 31597.0 273.329742 3653.0 292.022888 14381.0 293.032684 13551.0 308.051788 4594.0 377.112183 6910.0 497.059265 12298.0 521.132935 25906.0 535.145264 21253.0 582.147156 3730258.0 618.123657 230347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103699 PEPMASS=303.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carbox amide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc2c(s1)CCCC2)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C15H14N2O3S/c18-14(9-5-6-11-12(7-9)20-8-19-11)17-15-16-10-3-1-2-4-13(10)21-15/h5-7H,1-4,8H2,(H,16,17,18) INCHIAUX=UMOHXFJXYVAEAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103699 SCANS=1265 51.973801 3335.0 57.66605 3354.0 65.038887 8092.0 68.997047 5361.0 95.011993 5374.0 98.826057 3502.0 103.779297 3783.0 121.02845 3964.0 148.553284 5065.0 149.022858 6551120.0 149.493805 4875.0 156.046844 44382.0 181.042145 110885.0 239.257202 3689.0 285.067963 331580.0 301.719696 7656.0 303.078461 10447136.0 304.447266 6983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103700 PEPMASS=325.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carbox amide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc2c(s1)CCCC2)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C15H14N2O3S/c18-14(9-5-6-11-12(7-9)20-8-19-11)17-15-16-10-3-1-2-4-13(10)21-15/h5-7H,1-4,8H2,(H,16,17,18) INCHIAUX=UMOHXFJXYVAEAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103700 SCANS=1266 53.222939 2744.0 56.967659 2512.0 58.783039 3340.0 66.747238 2606.0 75.354424 2495.0 104.289658 2786.0 109.04464 4733.0 139.176163 3185.0 181.060028 6441.0 325.060455 4998671.0 343.072937 6544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103701 PEPMASS=301.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carbox amide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc2c(s1)CCCC2)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C15H14N2O3S/c18-14(9-5-6-11-12(7-9)20-8-19-11)17-15-16-10-3-1-2-4-13(10)21-15/h5-7H,1-4,8H2,(H,16,17,18) INCHIAUX=UMOHXFJXYVAEAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103701 SCANS=1267 52.45853 2517.0 59.444939 2541.0 72.375862 2307.0 73.965057 2506.0 93.034561 43520.0 104.301758 2974.0 111.193176 2490.0 121.029388 30515.0 122.888313 2354.0 136.008347 2423.0 152.040573 17614.0 153.049057 48399.0 164.927063 27855.0 189.029892 2363.0 208.589798 5820.0 236.996613 2915.0 239.082108 4930.0 240.986969 2863.0 271.052734 3051.0 273.034088 4130.0 273.066833 3856.0 274.053986 28956.0 280.982941 37122.0 300.989716 75226.0 301.065033 1429986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103702 PEPMASS=312.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3ncn(C)c3c2)c1 INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-15-5-4-12(8-16(15)20)19-17(21)11-6-13(22-2)9-14(7-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=XMIVOMZRLJRKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103702 SCANS=1268 66.732193 4931.0 78.039543 36896.0 85.562569 5483.0 104.268204 6186.0 108.043907 24219.0 122.036438 11097.0 124.05162 33465.0 137.060196 7717.0 139.07547 90859.0 141.054855 11797.0 146.071426 89072.0 147.07872 125385.0 148.062988 164334.0 148.086517 9772.0 149.070648 1101702.0 151.038666 3438847.0 155.069946 167929.0 165.05426 1355790.0 174.065918 309226.0 254.091003 415519.0 268.110046 12939.0 269.114594 164091.0 281.112823 10119.0 288.925934 20294.0 294.119293 40662.0 296.101379 79802.0 297.109955 2660112.0 310.117401 33345.0 310.714813 68735.0 312.13327 52782804.0 313.561493 66655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103703 PEPMASS=310.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3ncn(C)c3c2)c1 INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-15-5-4-12(8-16(15)20)19-17(21)11-6-13(22-2)9-14(7-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=XMIVOMZRLJRKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103703 SCANS=1269 61.666 2487.0 63.90073 2879.0 64.479057 2317.0 67.018494 23641.0 78.928337 2535.0 92.385323 3034.0 95.013771 241245.0 96.993134 26719.0 102.134247 2468.0 103.920387 3450.0 110.000603 9789.0 111.008537 4975.0 120.057449 2645.0 123.008881 29473.0 137.060944 45537.0 138.032379 48265.0 139.004135 4463.0 146.072388 153670.0 157.027725 5065.0 158.03566 13846.0 172.051666 97073.0 192.670593 2463.0 197.875214 3224.0 294.089081 20332.0 295.096161 136411.0 310.119751 2607296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103704 PEPMASS=334.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3ncn(C)c3c2)c1 INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-15-5-4-12(8-16(15)20)19-17(21)11-6-13(22-2)9-14(7-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=XMIVOMZRLJRKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103704 SCANS=1270 50.158611 2268.0 53.019409 3023.0 55.21257 2457.0 61.824799 2832.0 104.262367 2689.0 104.691383 2683.0 292.127228 2807.0 319.090424 4672.0 332.541626 2951.0 334.115479 2939018.0 335.701324 2744.0 345.191437 3322.0 348.976044 2824.0 352.125763 53348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103705 PEPMASS=356.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3ncn(C)c3c2)c1 INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-15-5-4-12(8-16(15)20)19-17(21)11-6-13(22-2)9-14(7-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=XMIVOMZRLJRKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103705 SCANS=1271 66.750793 2455.0 73.777344 2257.0 95.013573 10119.0 96.914742 2594.0 104.296379 2962.0 106.00058 2957.0 122.089844 2535.0 124.480591 2228.0 136.227173 3229.0 146.07225 16989.0 157.987457 3014.0 172.051682 4627.0 209.414673 2875.0 281.371277 2373.0 295.095642 17804.0 306.57135 2236.0 310.119598 526771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103706 PEPMASS=310.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(1E)-2-(1-hexyl(2-pyridyl))vinyl]-2H-benzo[d]1,3-dioxolane, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC[n+]1ccccc1C=Cc1ccc2c(c1)OCO2 INCHI=InChI=1S/C20H24NO2/c1-2-3-4-6-13-21-14-7-5-8-18(21)11-9-17-10-12-19-20(15-17)23-16-22-19/h5,7-12,14-15H,2-4,6,13,16H2,1H3/q+1/b11-9+ INCHIAUX=ZENXWCHEIUILPV-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103706 SCANS=1272 53.00259 76354.0 57.070259 1896850.0 65.789528 74657.0 65.792847 74240.0 70.252274 68008.0 85.101257 384616.0 118.06485 132350.0 119.073029 84277.0 132.080658 339843.0 133.088943 97229.0 135.043976 2235402.0 159.044159 1231732.0 167.073746 358061.0 168.080475 8802945.0 170.095215 103438.0 180.080612 117612.0 183.067047 179285.0 188.142685 476212.0 195.066589 91580.0 196.075226 4622640.0 198.091064 868718.0 208.075485 166702.0 208.712662 305927.0 209.059631 302056.0 211.062164 4523054.0 212.069489 434487.0 213.078598 176705.0 224.069611 1169541.0 226.085709 101699344.0 238.088821 76528.0 266.119019 80280.0 308.753601 121097.0 310.17923 474445824.0 311.613037 123733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103707 PEPMASS=383.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methoxy-1-{2-[(4-methylphenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}ben zene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H26N2O/c1-18-7-9-19(10-8-18)17-28-16-15-23-22-5-3-4-6-24(22)27-25(23)26(28)20-11-13-21(29-2)14-12-20/h3-14,26-27H,15-17H2,1-2H3 INCHIAUX=RBAQUPUEENWLNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103707 SCANS=1273 58.527771 3903.0 63.689899 4219.0 65.038689 5169.0 68.808647 4267.0 77.038834 7108.0 77.817413 4792.0 79.054314 35390.0 81.689713 4627.0 83.060707 16457.0 91.054176 26152.0 92.38372 5358.0 93.069679 5171.0 103.054382 21165.0 104.292038 4290.0 104.790169 9111.0 105.069817 9204236.0 105.350807 6215.0 106.064888 8241.0 109.044693 201103.0 120.08075 9035.0 121.064651 1232004.0 129.069641 20806.0 130.065079 62965.0 133.065781 6230.0 134.096298 5065589.0 135.079681 4620.0 142.06488 6072.0 144.080627 448572.0 145.064545 5301.0 147.080338 129522.0 156.080597 245501.0 158.096848 8408.0 204.080978 10335.0 217.087219 33864.0 218.096268 92241.0 219.10347 57120.0 232.113373 32524.0 233.097183 16920.0 233.120193 6005.0 234.090973 27479.0 234.127151 49060.0 235.09877 123009.0 236.106552 859873.0 248.106415 64176.0 248.142288 39244.0 249.11702 58925.0 250.122208 13171215.0 251.156326 17015.0 252.137894 107296.0 262.122375 114506.0 264.137756 2878121.0 340.1698 50983.0 352.83252 5895.0 366.185791 49736.0 381.266174 7024.0 383.211639 7477012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103708 PEPMASS=382.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methoxy-1-{2-[(4-methylphenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}ben zene CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H26N2O/c1-18-7-9-19(10-8-18)17-28-16-15-23-22-5-3-4-6-24(22)27-25(23)26(28)20-11-13-21(29-2)14-12-20/h3-14,26-27H,15-17H2,1-2H3 INCHIAUX=RBAQUPUEENWLNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103708 SCANS=1274 57.612808 2273.0 81.398781 2186.0 105.069847 153742.0 106.073097 70611.0 118.660683 3075.0 118.66951 2889.0 119.047867 2311.0 123.06266 2476.0 130.064743 2804.0 131.08519 4372.0 132.080154 3130.0 134.096069 14063.0 248.142624 11579.0 249.119034 3221.0 249.145737 23823.0 250.122116 40522.0 264.138672 4524.0 275.117889 3104.0 276.121368 14445.0 277.132111 19620.0 278.135712 31299.0 293.043152 2658.0 375.35672 2815.0 382.198792 826610.0 383.210388 15955.0 559.79071 2760.0 602.450012 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103709 PEPMASS=555.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 13-[(methylethyl)oxycarbonyl]-5,6,7,8,9,10,11,16,17,18,19,20,21,22 -tetradecahydrodibenzo[a,j][18]annulene-2-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OC(C)C)cc1OCCOCCO2 INCHI=InChI=1S/C28H36O10/c1-19(2)37-27(29)21-5-7-23-25(17-21)35-15-11-31-10-14-34-24-8-6-22(28(30)38-20(3)4)18-26(24)36-16-12-32-9-13-33-23/h5-8,17-20H,9-16H2,1-4H3 INCHIAUX=GMDZWMSMLPRNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103709 SCANS=1275 57.551361 3259.0 66.742653 4622.0 69.40062 3970.0 82.39949 4114.0 83.641563 3899.0 104.288162 4991.0 105.343987 3433.0 118.653351 4292.0 210.117096 6464.0 220.646027 4244.0 427.137054 7600.0 453.119781 6829.0 471.125671 2592861.0 513.172729 709734.0 551.842896 4677.0 555.219788 6734528.0 558.6203 4235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103710 PEPMASS=533.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 13-[(methylethyl)oxycarbonyl]-5,6,7,8,9,10,11,16,17,18,19,20,21,22 -tetradecahydrodibenzo[a,j][18]annulene-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OC(C)C)cc1OCCOCCO2 INCHI=InChI=1S/C28H36O10/c1-19(2)37-27(29)21-5-7-23-25(17-21)35-15-11-31-10-14-34-24-8-6-22(28(30)38-20(3)4)18-26(24)36-16-12-32-9-13-33-23/h5-8,17-20H,9-16H2,1-4H3 INCHIAUX=GMDZWMSMLPRNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103710 SCANS=1276 91.054314 6602.0 92.380859 3705.0 107.012932 5617.0 109.029053 3135.0 109.064209 3786.0 119.04937 6112.0 123.127907 2920.0 135.043762 6840.0 137.02327 18124.0 137.059631 30185.0 161.023178 3458.0 161.058258 3098.0 163.038742 387762.0 165.017532 3381.0 165.054581 17744.0 181.049423 33831.0 189.054199 13121.0 200.360901 3001.0 205.04921 12720.0 207.065125 18910.0 345.095367 11795.0 369.096832 34025.0 413.121155 42371.0 431.131958 64365.0 433.14856 10406.0 449.144562 48149.0 467.154572 19427.0 473.179108 42082.0 491.190491 1105774.0 509.19989 6542.0 533.241821 7493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103711 PEPMASS=383.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-butoxy-3-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OC INCHI=InChI=1S/C22H22O6/c1-4-5-10-27-18-8-6-14(11-19(18)25-2)12-20-21(23)16-13-15(22(24)26-3)7-9-17(16)28-20/h6-9,11-13H,4-5,10H2,1-3H3/b20-12+ INCHIAUX=BETRPSLREOEBMM-UDWIEESQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103711 SCANS=1277 54.105061 2384.0 64.388069 2783.0 65.429993 2288.0 109.447258 2576.0 123.043251 3983.0 134.035843 5662.0 165.018295 2848.0 179.034561 23536.0 205.048523 4718.0 266.967651 3281.0 267.064911 36863.0 295.059509 52464.0 309.070892 2587.0 311.054504 5233.0 312.062836 60016.0 314.846558 3146.0 327.085785 769728.0 336.891663 3243.0 382.697357 2629.0 383.14859 202969.0 383.322388 5393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103712 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-butoxy-3-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OC INCHI=InChI=1S/C22H22O6/c1-4-5-10-27-18-8-6-14(11-19(18)25-2)12-20-21(23)16-13-15(22(24)26-3)7-9-17(16)28-20/h6-9,11-13H,4-5,10H2,1-3H3/b20-12+ INCHIAUX=BETRPSLREOEBMM-UDWIEESQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103712 SCANS=1278 56.649948 2960.0 63.818619 2973.0 66.742973 4075.0 73.954308 3316.0 80.357147 2517.0 148.051559 14559.0 157.974976 3412.0 179.033585 5849.0 220.627319 3743.0 255.064697 4798.0 267.06546 10723.0 279.065643 16064.0 280.072083 4234.0 283.059387 114077.0 294.051636 4326.0 295.059814 175728.0 297.077148 5282.0 298.082855 17283.0 300.062622 12697.0 308.067474 6259.0 309.075165 302996.0 311.054565 162027.0 312.062714 4507.0 315.357971 3043.0 315.619751 2737.0 325.07019 513399.0 326.077942 2112173.0 327.085876 53079.0 359.007629 5404.0 369.002869 5909.0 382.140442 1416477.0 383.148499 97664.0 633.983887 3277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103713 PEPMASS=174.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,4-dimethylhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c2ccccc12 INCHI=InChI=1S/C11H11NO/c1-8-7-11(13)12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3 INCHIAUX=CEONKCOBRZOYJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103713 SCANS=1279 52.69141 2811.0 53.051769 2531.0 72.081078 17316.0 82.405312 3414.0 89.73111 2935.0 89.939781 3437.0 92.38369 2648.0 93.81572 2984.0 98.702744 2555.0 127.781464 3143.0 127.79277 3142.0 129.138214 6819.0 130.065552 12751.0 130.966705 21356.0 131.072739 4552.0 132.080673 20580.0 132.931717 3433.0 146.096741 19874.0 148.977356 36492.0 149.940948 3748.0 150.014099 4482.0 150.941513 2883.0 150.973297 6398.0 151.017075 6257.0 156.080719 4697.0 157.982269 3315.0 159.067596 20409.0 173.498871 11767.0 174.09137 8188176.0 174.68718 14558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103714 PEPMASS=196.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,4-dimethylhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c2ccccc12 INCHI=InChI=1S/C11H11NO/c1-8-7-11(13)12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3 INCHIAUX=CEONKCOBRZOYJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103714 SCANS=1280 50.949402 1784.0 51.940559 2308.0 53.24659 1884.0 63.795811 2234.0 64.994118 2247.0 72.937599 13199.0 83.92997 18611.0 84.937782 4591.0 84.959732 2632.0 101.178574 2320.0 101.940239 9041.0 102.948303 9958.0 104.291481 3119.0 106.67646 2245.0 109.085426 1896.0 113.940453 3227.0 113.963707 100900.0 117.93512 9973.0 118.943031 18794.0 119.95137 17547.0 122.2714 2053.0 125.964203 47219.0 129.986465 2004.0 131.951401 15170.0 131.974243 41610.0 140.951111 16371.0 141.959122 2851.0 142.966827 10300.0 143.974777 10445.0 149.961609 21864.0 153.958847 4647.0 154.966873 16812.0 154.990112 13886.0 155.974762 9438.0 166.990936 2581.0 172.977386 56467.0 174.931763 2244.0 178.990295 10938.0 190.988617 11739.0 191.245239 2241.0 195.993607 8246.0 196.073334 126353.0 204.843399 3120.0 310.941101 2137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103715 PEPMASS=464.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103715 SCANS=1281 54.389332 54748.0 55.054661 73183.0 56.04987 657818.0 57.902931 57454.0 58.065708 280721.0 58.21431 56687.0 60.112179 58051.0 70.065407 600037.0 74.06073 72720.0 79.054489 143744.0 81.069778 449594.0 83.012909 84378.0 86.096046 86576.0 92.36422 62772.0 96.080841 357954.0 98.096489 21164496.0 114.091309 2532489.0 116.106987 66340960.0 131.012955 84285.0 135.043793 417955.0 140.634094 71072.0 149.023315 4153801.0 167.033844 2708009.0 181.047653 64370.0 198.613876 61038.0 199.036209 665489.0 203.031952 57380.0 205.064651 94200.0 224.083374 267935.0 225.069992 304238.0 227.02951 160683.0 233.060349 126699.0 245.076782 86207.0 251.069946 116859.0 252.078354 278766.0 253.06543 578773.0 255.043686 73721.0 261.053497 478581.0 265.046387 67267.0 273.071747 349050.0 280.073273 1717795.0 281.059479 871286.0 289.047333 259712.0 290.05249 93872.0 293.078949 109989.0 301.029327 94662.0 301.066498 1862174.0 309.05481 1515973.0 314.037567 83791.0 317.04425 142145.0 318.049225 9876434.0 321.073334 397431.0 329.062195 308146.0 349.067566 63970128.0 351.085022 415159.0 358.727539 65600.0 464.167206 182460784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103716 PEPMASS=464.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103716 SCANS=1282 50.466282 91075.0 55.054729 135978.0 56.049919 806559.0 57.72842 66675.0 58.06559 446524.0 59.04958 80873.0 61.374538 90464.0 68.049637 75938.0 70.065514 884511.0 74.060509 157757.0 79.054337 162028.0 81.069817 701949.0 83.012779 92510.0 85.358093 74752.0 86.096382 96249.0 94.065033 79886.0 96.080879 701479.0 98.096481 31298998.0 114.091309 3367586.0 116.106956 96663856.0 116.431877 112087.0 131.049423 115462.0 135.043839 557849.0 148.051834 98703.0 149.023239 7675677.0 149.296127 78539.0 159.873856 70850.0 167.033752 2595442.0 181.049377 99459.0 199.035995 975686.0 203.028793 78477.0 205.064987 173085.0 207.947754 102338.0 207.966507 270711.0 224.083771 109241.0 225.06987 197204.0 227.031418 508526.0 233.059708 183380.0 234.067459 89912.0 251.069595 299372.0 252.078064 347926.0 253.066162 866955.0 255.044983 131602.0 257.869568 112679.0 261.053314 747969.0 265.048645 112434.0 267.042694 116080.0 273.070648 531761.0 280.07312 2307906.0 281.060822 1864820.0 283.057281 148973.0 289.0495 135674.0 293.078796 177766.0 301.066315 2956285.0 303.187378 107154.0 309.054871 2213772.0 317.043884 157001.0 318.049316 13821147.0 321.073395 451203.0 329.062195 352723.0 349.067657 94776448.0 351.083893 802232.0 390.09375 518662.0 449.149872 116414.0 461.584076 323283.0 464.16745 312923424.0 466.770966 404831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103717 PEPMASS=462.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103717 SCANS=1283 60.175911 21527.0 60.538212 24149.0 66.99189 20616.0 68.995163 148738.0 78.513451 24700.0 92.377098 18109.0 92.647614 18173.0 96.921539 21154.0 108.989769 24233.0 118.655403 22764.0 136.01622 344672.0 139.6875 19497.0 185.02327 26608.0 188.780853 22821.0 207.543854 116587.0 227.031372 49119.0 248.047379 108114.0 251.031952 38515.0 260.047485 127284.0 261.053375 198673.0 264.039459 42402.0 265.050446 2199287.0 269.042023 40830.0 272.047638 31800.0 273.052856 31944.0 279.06604 1146789.0 282.05014 49433.0 285.038147 25623.0 288.041779 37190.0 289.048645 354068.0 291.065155 32407.0 293.025543 93926.0 295.039642 114066.0 297.034302 187015.0 301.032104 24219.0 304.072113 130807.0 305.042114 549017.0 308.05426 27177.0 313.030701 111010.0 316.037811 37575.0 317.042572 414574.0 319.057312 163825.0 328.055054 24309.0 333.03772 3418613.0 334.047729 31690.0 346.033386 84634.0 347.053558 557316.0 348.061035 3268612.0 349.06955 1004017.0 352.060944 26891.0 362.140503 120578.0 366.033356 139788.0 376.079865 129261.0 378.135651 392501.0 380.051086 15183354.0 382.056549 47575.0 388.079681 598409.0 404.075012 39009.0 432.145233 36986.0 461.14035 48219.0 462.153381 102658288.0 463.147919 34772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103718 PEPMASS=462.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103718 SCANS=1284 60.54895 3531.0 64.219841 3600.0 68.995293 6780.0 76.528397 3319.0 82.416153 3688.0 84.219063 3501.0 84.67054 3492.0 104.304611 4418.0 136.015778 30126.0 208.96048 12793.0 260.048035 4684.0 261.053101 14454.0 265.050476 161969.0 279.066925 80155.0 288.042175 5444.0 289.04837 26882.0 297.036743 7025.0 304.072144 7250.0 305.041809 32579.0 317.04126 29260.0 319.05719 13391.0 333.038055 243819.0 335.53241 3875.0 347.054291 34052.0 348.061218 241263.0 349.068848 89273.0 362.141876 6538.0 366.034119 5766.0 376.080536 6979.0 378.134064 22744.0 380.051422 1256397.0 382.056335 4604.0 388.080292 46088.0 462.153961 7900310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103719 PEPMASS=486.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103719 SCANS=1285 57.62011 3746.0 60.532501 3775.0 65.731033 2939.0 74.743141 3084.0 104.276321 5071.0 223.485764 4220.0 371.049683 7056076.0 389.059845 68260.0 412.076324 89630.0 486.149323 2206413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103720 PEPMASS=486.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103720 SCANS=1286 55.45726 3023.0 88.960907 2908.0 92.375221 3718.0 110.717278 2494.0 124.757248 3301.0 136.211197 2557.0 145.86438 2717.0 157.963898 3776.0 164.219757 2796.0 204.70195 2859.0 371.049683 1953372.0 389.06073 13078.0 412.076538 56053.0 426.718414 2990.0 486.149506 641071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103721 PEPMASS=341.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-(2,3,3-trimethyl(2,3,4-trihydroisoquinolylidene))acetamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C INCHI=InChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)/b18-12- INCHIAUX=LDCABCUQAIBQFL-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103721 SCANS=1287 56.04998 34241.0 57.876209 4257.0 88.469482 3850.0 109.126694 4261.0 115.054237 18104.0 117.069778 45568.0 126.011047 22568.0 128.026169 116487.0 128.061951 9609.0 129.069809 158087.0 130.064972 8854.0 131.085526 21946.0 131.749725 4982.0 141.070297 7763.0 142.077835 56269.0 143.085556 169552.0 144.08078 266849.0 144.091919 12312.0 145.08844 105104.0 145.101151 44787.0 146.09639 228748.0 154.005295 40303.0 155.085495 1340330.0 156.080597 96251.0 157.088409 97001.0 157.10112 749387.0 158.096329 43763.0 159.103973 8086.0 159.116547 101958.0 160.111343 6350.0 170.036728 7971.0 171.068802 5850.0 171.104248 249643.0 172.112 3241079.0 173.09639 6491.0 173.118378 13362.0 174.090942 20751.0 183.079651 41379.0 185.095078 5683.0 186.12767 839053.0 188.143234 1154724.0 190.122818 9589.0 209.04686 5403.0 214.122528 1689654.0 268.090668 6574.0 292.090546 5440.0 299.094482 98724.0 310.098877 135033.0 339.477417 5060.0 339.522217 16623.0 341.141174 20592084.0 342.771179 14563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103722 PEPMASS=363.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-(2,3,3-trimethyl(2,3,4-trihydroisoquinolylidene))acetamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C INCHI=InChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)/b18-12- INCHIAUX=LDCABCUQAIBQFL-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103722 SCANS=1288 55.15979 2446.0 110.180809 2535.0 135.327896 2191.0 363.123138 748931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103723 PEPMASS=375.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-(2,3,3-trimethyl(2,3,4-trihydroisoquinolylidene))acetamid e CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C INCHI=InChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)/b18-12- INCHIAUX=LDCABCUQAIBQFL-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103723 SCANS=1289 64.185226 1964.0 70.459953 2061.0 102.957169 3742.0 136.238907 2575.0 158.011459 2639.0 238.93187 2723.0 311.639465 2392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103724 PEPMASS=385.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-(2,3,3-trimethyl(2,3,4-trihydroisoquinolylidene))acetamid e CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C INCHI=InChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)/b18-12- INCHIAUX=LDCABCUQAIBQFL-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103724 SCANS=1290 53.475651 2190.0 64.601837 2328.0 66.180817 2535.0 66.75547 2210.0 82.417084 2441.0 82.754807 2401.0 86.209717 2369.0 110.551483 2464.0 112.98555 55989.0 136.232544 2573.0 180.973434 11684.0 203.049881 2755.0 248.959808 17579.0 316.948578 2949.0 339.126038 21402.0 385.186615 4171.0 403.719147 2660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103725 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103725 SCANS=1291 64.445648 5947.0 72.765297 4768.0 73.938263 5878.0 81.498894 5081.0 83.809258 4823.0 85.029701 20440.0 95.048927 6100.0 104.260048 4760.0 116.049789 5497.0 121.421806 4094.0 123.043808 132054.0 142.065216 19103.0 147.081177 7400.0 148.052094 24532.0 151.075562 22166.0 159.067261 9258.0 161.059372 7039.0 170.059998 32953.0 171.067749 400268.0 172.076248 62723.0 174.090942 16327.0 175.07518 45467.0 187.062744 131951.0 188.070938 26594.0 190.086777 10113.0 202.086182 6992812.0 203.093857 320273.0 216.001633 7561.0 249.112015 6660.0 264.101807 18811.0 266.116882 9318.0 278.11731 7707.0 280.094849 7281.0 280.131226 5891.0 281.103546 9049.0 282.114685 15403.0 294.111725 33560.0 295.119965 22405.0 296.127808 617826.0 307.118225 18211.0 308.092316 7194.0 308.129089 62723.0 309.135803 7874.0 310.106689 352601.0 311.114044 19136.0 322.101959 5742.0 324.12262 4042134.0 325.130188 513675.0 338.13913 8366.0 338.542969 25267.0 339.142639 8628.0 340.15387 34077112.0 341.776672 22587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103726 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103726 SCANS=1292 58.620468 4638.0 60.525421 4011.0 64.445808 6681.0 91.055496 5051.0 93.771652 5736.0 94.356888 5151.0 95.049217 4860.0 104.261368 4496.0 122.156128 5410.0 123.043839 142047.0 142.065079 26516.0 144.08046 5354.0 147.079849 7188.0 148.051422 25386.0 151.075516 26110.0 158.060486 7078.0 159.067322 9851.0 170.059799 32825.0 171.067581 448191.0 172.075684 60309.0 174.091553 19738.0 175.07547 44607.0 185.066666 5226.0 187.062454 140669.0 188.069702 24053.0 190.086563 25430.0 201.345139 6156.0 202.085983 7151049.0 202.831482 8207.0 203.09375 381070.0 230.38884 6090.0 243.10997 8907.0 264.100677 20123.0 266.117493 8532.0 278.117676 6185.0 281.10379 18945.0 282.11264 18962.0 292.098694 9055.0 294.110504 35241.0 295.11911 25409.0 296.127502 706838.0 306.116821 5201.0 307.119049 29596.0 308.127899 80413.0 309.1362 6871.0 310.106567 383213.0 311.114288 19907.0 324.122314 4596853.0 325.12973 533985.0 325.174255 9160.0 338.138062 7330.0 338.539978 60236.0 339.147766 6119.0 340.153564 37359712.0 341.778473 61034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103727 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103727 SCANS=1293 92.382812 5493.0 95.048767 6209.0 123.043709 119247.0 142.064575 18070.0 144.08049 7223.0 147.07991 5052.0 148.051498 18630.0 151.074493 8732.0 158.061356 5458.0 159.067429 8392.0 161.059189 5692.0 170.059448 26052.0 171.067474 324003.0 172.075928 42231.0 174.068146 4063.0 174.091507 9393.0 175.074875 28345.0 186.053925 5976.0 187.062317 101930.0 188.069839 9724.0 190.087326 9067.0 202.085861 5111693.0 203.093628 243239.0 208.222885 5061.0 212.50589 6176.0 264.101044 10300.0 266.118439 5549.0 278.116455 5321.0 280.095001 9714.0 281.103302 17401.0 282.113251 10258.0 292.099182 8706.0 294.111389 25902.0 295.120178 7215.0 296.127411 467516.0 307.118256 18867.0 308.09137 7853.0 308.12738 54789.0 309.135651 6018.0 310.106293 264086.0 311.113007 18980.0 324.12207 3273425.0 325.129608 355886.0 338.533203 10307.0 339.146118 6938.0 340.153351 27733812.0 341.782043 17739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103728 PEPMASS=362.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103728 SCANS=1294 65.72551 2417.0 92.362633 2811.0 93.720329 2390.0 104.268913 3247.0 137.731812 2663.0 292.905762 3825.0 320.898438 11928.0 338.911133 26084.0 362.135559 1102310.0 380.147766 9966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103729 PEPMASS=362.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103729 SCANS=1295 80.609917 2529.0 113.75528 2411.0 222.000305 2362.0 320.899994 20501.0 338.909576 38632.0 362.135956 1033559.0 380.146332 4509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103730 PEPMASS=362.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103730 SCANS=1296 62.86536 2303.0 73.448051 2056.0 73.952003 2363.0 99.768127 2294.0 104.285019 2710.0 116.119324 2485.0 122.474678 2151.0 123.97184 2330.0 125.532913 2467.0 181.338455 2342.0 209.605728 3555.0 235.783035 3302.0 242.655792 2153.0 320.898438 4802.0 338.909515 19898.0 362.135376 545701.0 380.144623 9749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103731 PEPMASS=306.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]carb oxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1nnc(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C14H15N3O3S/c1-14(2,3)12-16-17-13(21-12)15-11(18)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,15,17,18) INCHIAUX=AFFWKBQQXVTAPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103731 SCANS=1297 57.07019 3172.0 60.2654 3212.0 63.89336 3461.0 65.039177 5195.0 68.997269 7400.0 69.75753 2605.0 75.454552 3090.0 92.375023 3294.0 95.013008 3662.0 104.279793 2965.0 149.02327 5080077.0 157.968033 4589.0 159.058746 13942.0 184.053879 22131.0 220.357208 3431.0 266.101807 5996.0 278.098999 22025.0 306.09021 4615279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103732 PEPMASS=328.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]carb oxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1nnc(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C14H15N3O3S/c1-14(2,3)12-16-17-13(21-12)15-11(18)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,15,17,18) INCHIAUX=AFFWKBQQXVTAPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103732 SCANS=1298 62.780102 2387.0 106.804176 2838.0 147.404587 2802.0 203.303085 2409.0 206.363312 2849.0 328.071991 2604090.0 329.179047 3078.0 346.082916 17848.0 369.097076 28020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103733 PEPMASS=304.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]carb oxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1nnc(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C14H15N3O3S/c1-14(2,3)12-16-17-13(21-12)15-11(18)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,15,17,18) INCHIAUX=AFFWKBQQXVTAPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103733 SCANS=1299 57.975239 12136.0 66.750542 2484.0 70.586533 2475.0 85.186058 2461.0 93.034142 5457.0 97.249184 2677.0 104.299599 2723.0 118.029083 3197.0 121.02977 4064.0 133.801025 2838.0 136.227875 3427.0 161.035858 21421.0 169.138107 3336.0 180.440384 2494.0 189.030594 781595.0 194.570038 2657.0 231.624619 2926.0 276.080017 9262.0 283.983917 5334.0 304.076141 2578250.0 305.46936 3740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103734 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2ccccc2o1 INCHI=InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3 INCHIAUX=YEHDMSUNJUONMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103734 SCANS=1300 56.822029 4253.0 61.348808 4218.0 71.910919 3517.0 73.952812 4057.0 95.798683 3855.0 98.984444 16979.0 105.070328 25419.0 118.041107 223209.0 120.020241 71506.0 121.028191 296495.0 133.06517 6730.0 138.031097 55593.0 194.073685 5949.0 200.81955 4717.0 210.06636 75306.0 221.059219 238164.0 223.075653 6575.0 225.091431 44924.0 225.503189 5026.0 237.054291 168339.0 238.06192 2808557.0 252.04895 16483.0 252.07666 19598.0 253.085312 25525962.0 254.127945 17652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103735 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2ccccc2o1 INCHI=InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3 INCHIAUX=YEHDMSUNJUONMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103735 SCANS=1301 55.16217 2145.0 92.376823 3082.0 92.38282 2688.0 93.813637 2156.0 135.785629 2515.0 150.268555 2326.0 172.918839 2717.0 210.950363 5511.0 228.960983 2247.0 275.067322 1353023.0 293.078094 39034.0 296.714569 2759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103736 PEPMASS=290.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(methylethyl)pyrazol-4-yl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cnn(C(C)C)c2)cc1OC INCHI=InChI=1S/C15H19N3O3/c1-10(2)18-9-12(8-16-18)17-15(19)11-5-6-13(20-3)14(7-11)21-4/h5-10H,1-4H3,(H,17,19) INCHIAUX=SHUOKCBLSKVCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103736 SCANS=1302 66.749832 2998.0 77.611771 3414.0 79.054008 5365.0 82.040207 29392.0 104.294724 3823.0 107.049187 31542.0 109.076363 6366.0 110.034927 333850.0 122.036438 5712.0 124.051903 237988.0 124.08725 12941.0 139.075363 453127.0 151.039307 6841.0 152.082062 49004.0 155.07016 3926.0 165.054642 3654652.0 176.070847 16683.0 203.082397 7052.0 230.092285 15659.0 231.07637 7217.0 233.079086 6403.0 248.102768 3622430.0 249.086777 62526.0 275.126709 7323.0 290.149567 7367342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103737 PEPMASS=312.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(methylethyl)pyrazol-4-yl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cnn(C(C)C)c2)cc1OC INCHI=InChI=1S/C15H19N3O3/c1-10(2)18-9-12(8-16-18)17-15(19)11-5-6-13(20-3)14(7-11)21-4/h5-10H,1-4H3,(H,17,19) INCHIAUX=SHUOKCBLSKVCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103737 SCANS=1303 52.18782 2250.0 62.364029 2333.0 66.749153 3114.0 92.386864 3124.0 104.29599 3681.0 198.626221 2066.0 250.262543 2155.0 260.930786 3226.0 262.717621 2382.0 270.91687 4243.0 288.927979 33571.0 306.939423 3145.0 312.13147 966599.0 330.141602 21906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103738 PEPMASS=324.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(methylethyl)pyrazol-4-yl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cnn(C(C)C)c2)cc1OC INCHI=InChI=1S/C15H19N3O3/c1-10(2)18-9-12(8-16-18)17-15(19)11-5-6-13(20-3)14(7-11)21-4/h5-10H,1-4H3,(H,17,19) INCHIAUX=SHUOKCBLSKVCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103738 SCANS=1304 63.92569 1947.0 70.690018 2164.0 71.928574 2128.0 92.402527 2366.0 92.553284 2091.0 255.590042 2206.0 318.962585 2342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103739 PEPMASS=288.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(methylethyl)pyrazol-4-yl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cnn(C(C)C)c2)cc1OC INCHI=InChI=1S/C15H19N3O3/c1-10(2)18-9-12(8-16-18)17-15(19)11-5-6-13(20-3)14(7-11)21-4/h5-10H,1-4H3,(H,17,19) INCHIAUX=SHUOKCBLSKVCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103739 SCANS=1305 54.486591 2380.0 58.120369 2253.0 73.977013 2462.0 81.950897 2144.0 84.990379 2490.0 99.694221 2486.0 108.020538 16139.0 123.009163 58765.0 125.143608 2500.0 125.721451 2306.0 132.780426 2281.0 138.032471 4875.0 150.066574 3096.0 161.047485 2600.0 171.133743 2810.0 191.162155 2715.0 202.051773 3453.0 209.657074 3210.0 230.056198 2667.0 231.076492 4665.0 244.109619 5784.0 245.080505 31544.0 246.089569 5392.0 258.088654 207212.0 272.104492 50320.0 273.086121 4079.0 273.112152 159307.0 288.135742 1252309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103740 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-12(14(9-10)21-2)17-16(19)15(18)11-5-3-4-6-13(11)22-17/h3-9,19H,1-2H3 INCHIAUX=NAIAWYFLUAEJDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103740 SCANS=1306 52.042889 3569.0 58.775902 3041.0 74.453369 3625.0 82.50354 3579.0 91.054489 29647.0 105.033463 236550.0 107.049103 262059.0 109.065079 8129.0 120.823593 3441.0 121.028389 406291.0 133.028412 375685.0 137.059784 1506622.0 138.06749 229418.0 149.059875 6540.0 151.039276 40169.0 151.075241 60526.0 164.046967 16122.0 165.054779 220258.0 179.07132 4535.0 195.081024 7281.0 205.048676 5410.0 208.035995 16732.0 211.075943 27539.0 213.090958 4147.0 215.1064 18713.0 223.073853 6804.0 239.069992 216143.0 240.076859 13315.0 241.05014 4659.0 243.10141 626616.0 253.085678 22285.0 255.064468 59218.0 256.073212 23690.0 266.057159 16461.0 267.064941 316960.0 270.088654 131710.0 271.060059 17075.0 271.095947 63541.0 281.079865 13360.0 284.067444 290686.0 297.757538 13294.0 298.085052 5636.0 299.090851 12073772.0 300.433929 10530.0 300.472443 4236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103741 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-12(14(9-10)21-2)17-16(19)15(18)11-5-3-4-6-13(11)22-17/h3-9,19H,1-2H3 INCHIAUX=NAIAWYFLUAEJDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103741 SCANS=1307 56.07687 3257.0 60.996929 3167.0 61.192551 2850.0 72.162758 3207.0 136.209167 3571.0 201.300751 4089.0 209.988983 5563.0 306.049194 33145.0 316.021332 23251.0 319.588867 3876.0 321.072876 12271256.0 322.568298 5011.0 339.083008 48355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103742 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Aconitine, 95% CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-DIOAZWHVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103742 SCANS=1308 50.015518 12129.0 51.023449 17014.0 53.03907 93962.0 55.018349 12314.0 56.04995 67220.0 57.412552 7150.0 58.065571 861686.0 59.049709 17906.0 67.054512 10741.0 69.034119 10721.0 71.049423 84298.0 72.081169 66676.0 75.044289 259173.0 77.038727 14744.0 77.894043 7363.0 79.054443 57471.0 81.033707 43128.0 81.069977 19486.0 82.065193 35346.0 84.080887 44520.0 85.028618 101389.0 85.065422 8807.0 86.060318 10593.0 87.044197 37319.0 88.075813 47456.0 91.054459 77188.0 95.049156 82939.0 96.080597 9965.0 97.064789 50689.0 98.060379 10174.0 102.09124 70360.0 105.03344 5269907.0 105.069656 65221.0 107.048698 34451.0 108.080841 144972.0 109.064781 139492.0 110.096397 204360.0 111.080307 354940.0 112.075623 43190.0 113.083794 70851.0 114.091347 13497.0 114.432732 9515.0 115.054123 35099.0 115.074966 14704.0 117.069748 97207.0 118.698677 8387.0 121.065041 75071.0 121.088463 10066.0 122.096352 90548.0 123.044212 15152.0 124.075333 13829.0 128.062378 8286.0 128.1073 10009.0 129.069946 124499.0 131.049072 9031.0 131.085739 120980.0 132.080811 10013.0 133.028244 19923.0 133.064514 20330.0 134.096405 45229.0 135.043884 35746.0 135.080444 51108.0 136.07547 10581.0 136.112671 10412.0 137.059647 122607.0 138.091339 10614.0 140.106964 153190.0 141.069595 47037.0 141.09053 119360.0 142.122559 214838.0 143.085373 40568.0 145.065079 55365.0 146.096268 16460.0 147.043976 88805.0 147.080872 75673.0 147.103851 11333.0 148.111816 17515.0 149.059479 19750.0 149.096497 8478.0 150.090652 13851.0 151.07605 16670.0 152.106705 234621.0 153.069122 12891.0 154.122757 16321.0 155.085175 51514.0 157.064606 50781.0 158.09552 31088.0 159.080536 91829.0 160.112183 42232.0 161.022781 19733.0 161.059647 40317.0 161.096252 74933.0 162.09111 51787.0 162.127594 8990.0 163.039368 13934.0 163.075577 20157.0 164.107071 41826.0 165.054611 70632.0 165.070435 32718.0 165.090103 30076.0 166.122162 8838.0 167.07019 10750.0 167.085724 66204.0 169.064163 31841.0 169.100388 10964.0 171.080704 65212.0 172.112823 77524.0 173.060181 12652.0 173.096313 19531.0 174.091156 279256.0 174.127762 34638.0 175.075287 12742.0 176.10643 12364.0 177.054047 38661.0 178.077271 13300.0 178.122025 41961.0 179.06987 14662.0 179.084381 76021.0 181.06369 30623.0 181.101715 62001.0 182.116653 12679.0 183.080215 43359.0 184.112335 78181.0 185.059692 33657.0 185.09613 53598.0 185.118896 12515.0 186.127304 115839.0 187.075043 43906.0 188.070236 106367.0 188.106598 12348.0 189.091888 18137.0 190.086853 60575.0 190.121323 80395.0 191.068756 8899.0 191.085907 68959.0 191.102982 10626.0 191.128159 8300.0 192.094086 10240.0 192.137909 9419.0 193.101746 95560.0 195.080414 56652.0 195.116745 37443.0 196.113449 10281.0 197.060501 13462.0 197.096649 66257.0 198.126785 14737.0 199.074936 44171.0 199.110794 10083.0 201.090851 41830.0 202.087509 74788.0 202.122284 72097.0 203.089462 47174.0 204.098862 15745.0 204.139328 33101.0 205.082901 9576.0 205.101425 177669.0 207.079178 66877.0 207.116867 83761.0 208.089737 11916.0 209.096466 127861.0 210.129227 11182.0 211.075455 45995.0 211.111008 20838.0 212.10585 12804.0 213.090408 46257.0 214.122986 15998.0 215.086517 37634.0 216.137802 64898.0 217.103912 102786.0 217.14711 9127.0 218.072296 14022.0 218.153702 332177.0 219.080612 59262.0 219.116013 44635.0 221.095703 101507.0 222.101593 8770.0 222.149231 8464.0 223.074829 34315.0 223.111511 115152.0 225.090134 65141.0 225.127563 18462.0 228.137909 10583.0 229.083771 14168.0 229.123535 12559.0 231.101273 21014.0 232.089203 13333.0 233.096207 226734.0 233.119507 15427.0 234.148987 10892.0 235.075226 46246.0 235.111862 156773.0 236.164368 49458.0 237.091751 102600.0 237.12648 54317.0 239.106323 20207.0 241.08548 15438.0 243.078384 8902.0 245.096329 72401.0 247.07489 14053.0 247.111099 73261.0 249.091782 61012.0 249.124634 69795.0 250.099335 13946.0 251.107056 160153.0 252.139267 11998.0 253.08667 34191.0 253.121506 18848.0 254.15271 13130.0 255.104889 10990.0 255.138504 12183.0 259.095184 207701.0 261.091461 175110.0 261.171173 17674.0 263.105835 147903.0 264.140533 18505.0 265.087555 18755.0 265.12146 139805.0 267.065765 34603.0 267.101898 31077.0 267.137817 38756.0 269.118134 39053.0 273.090363 36171.0 275.102051 59709.0 277.121185 48441.0 278.155182 10868.0 279.101379 93615.0 279.133942 13386.0 280.13623 11400.0 281.116852 41517.0 281.153046 11853.0 282.150391 14845.0 283.132355 36180.0 290.153595 92040.0 291.097046 18700.0 292.13446 19657.0 293.114594 156988.0 294.149628 18885.0 295.130402 65643.0 296.164215 57091.0 297.113892 12062.0 297.145905 14465.0 299.128418 13293.0 304.169647 11288.0 305.145569 18192.0 306.147827 47332.0 308.164703 74802.0 309.149902 12359.0 310.109131 33858.0 311.127472 54079.0 312.194 33144.0 318.148834 117843.0 322.140991 13606.0 322.181976 94514.0 323.127197 17870.0 324.155945 76227.0 325.140717 87986.0 326.174194 14065.0 326.210938 94259.0 327.159515 15408.0 328.188812 13214.0 336.159668 101523.0 338.173676 11785.0 340.190826 326186.0 343.154602 14231.0 344.222351 179566.0 350.174561 281874.0 354.205811 423116.0 355.15274 37109.0 356.185699 15057.0 357.170135 47170.0 358.239777 15773.0 368.184937 3568881.0 370.198639 34426.0 372.216461 554907.0 376.247284 343918.0 382.198029 107724.0 383.127411 19265.0 386.239166 97053.0 387.183014 15185.0 394.220734 31646.0 400.209137 108085.0 404.242493 1054519.0 414.172119 13535.0 414.221344 68816.0 418.224365 113704.0 428.182495 14578.0 430.204437 41652.0 432.237549 49450.0 434.189697 10234.0 440.18631 57435.0 444.217377 52583.0 446.197845 19779.0 447.177338 18439.0 458.193665 52981.0 460.210938 14505.0 462.226471 154670.0 464.21524 12682.0 472.211731 105737.0 476.242676 561962.0 478.222778 111089.0 490.222626 192882.0 494.253296 956153.0 496.226715 11168.0 504.237 337733.0 508.267242 132145.0 510.247864 103162.0 522.248596 608289.0 526.279236 2127473.0 536.263672 847753.0 554.273987 1771293.0 568.287659 164639.0 586.300171 5672847.0 596.281372 175879.0 614.299927 97041.0 642.094727 30940.0 646.321228 62448188.0 650.584473 36126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103743 PEPMASS=279.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(1,3-oxazolino[4,5-e]pyrimidin-7-yl))amino]-4-methylpentanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1 INCHI=InChI=1S/C13H18N4O3/c1-6(2)5-9(13(18)19)17-11-10-12(15-7(3)14-11)20-8(4)16-10/h6,9H,5H2,1-4H3,(H,18,19)(H,14,15,17) INCHIAUX=OABYFRXECDYIIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103743 SCANS=1309 65.114052 2967.0 66.739616 4476.0 69.070236 33552.0 78.533974 3057.0 80.930923 2828.0 80.94812 6457.0 82.395714 3206.0 90.025269 2887.0 90.36734 3147.0 124.05056 35039.0 136.05014 16135.0 149.023544 16823.0 150.066315 12744.0 162.414902 4190.0 165.061249 7226.0 165.077026 216278.0 177.077057 1771548.0 191.09259 307368.0 192.113068 80238.0 210.12355 105282.0 233.139496 5036297.0 238.118195 23706.0 261.135193 40876.0 262.12207 3813.0 277.943573 4154.0 279.144958 7057627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103744 PEPMASS=277.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(1,3-oxazolino[4,5-e]pyrimidin-7-yl))amino]-4-methylpentanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1 INCHI=InChI=1S/C13H18N4O3/c1-6(2)5-9(13(18)19)17-11-10-12(15-7(3)14-11)20-8(4)16-10/h6,9H,5H2,1-4H3,(H,18,19)(H,14,15,17) INCHIAUX=OABYFRXECDYIIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103744 SCANS=1310 51.803822 2807.0 58.155319 2339.0 60.796741 2538.0 70.82486 2332.0 102.831596 2340.0 106.041183 10609.0 107.02504 3906.0 109.04055 25956.0 118.674881 2608.0 121.040657 12273.0 124.051613 28176.0 141.6772 2141.0 147.678818 2435.0 148.051743 114653.0 148.064774 5248.0 150.066879 5188.0 152.046585 13940.0 157.997437 3115.0 163.062683 32767.0 166.062225 142517.0 175.062576 106400.0 192.041901 4335.0 192.989441 57378.0 212.996017 19397.0 233.140778 375570.0 235.120117 10490.0 257.506226 2580.0 276.993835 12342.0 277.130554 1455404.0 327.332001 2654.0 445.221466 2883.0 469.383698 2754.0 539.935425 2384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103745 PEPMASS=555.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(1,3-oxazolino[4,5-e]pyrimidin-7-yl))amino]-4-methylpentanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1 INCHI=InChI=1S/C13H18N4O3/c1-6(2)5-9(13(18)19)17-11-10-12(15-7(3)14-11)20-8(4)16-10/h6,9H,5H2,1-4H3,(H,18,19)(H,14,15,17) INCHIAUX=OABYFRXECDYIIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103745 SCANS=1311 52.605751 2325.0 92.394737 2869.0 104.307869 3347.0 109.040871 3607.0 142.394531 2943.0 148.051758 12921.0 163.062408 3834.0 166.061981 15304.0 175.062515 14927.0 207.692413 17145.0 231.114975 2693.0 233.14122 39619.0 277.130463 367693.0 331.693939 4094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103746 PEPMASS=301.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(1,3-oxazolino[4,5-e]pyrimidin-7-yl))amino]-4-methylpentanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1 INCHI=InChI=1S/C13H18N4O3/c1-6(2)5-9(13(18)19)17-11-10-12(15-7(3)14-11)20-8(4)16-10/h6,9H,5H2,1-4H3,(H,18,19)(H,14,15,17) INCHIAUX=OABYFRXECDYIIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103746 SCANS=1312 59.281361 1900.0 70.898621 2079.0 72.84494 2156.0 73.9543 3352.0 82.398399 2216.0 92.37706 2234.0 104.283173 2017.0 135.148804 2273.0 164.251984 2441.0 238.199081 2610.0 254.935928 2445.0 301.12674 279809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103747 PEPMASS=268.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 3-methylbutanoate, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(=O)OCC1CCC[N+]2(C)CCCCC12 INCHI=InChI=1S/C16H30NO2/c1-13(2)11-16(18)19-12-14-7-6-10-17(3)9-5-4-8-15(14)17/h13-15H,4-12H2,1-3H3/q+1 INCHIAUX=XTNGLQIJCSZYED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103747 SCANS=1313 50.973469 3592.0 58.06562 28275.0 60.949749 3022.0 70.065453 4054.0 76.095993 3200.0 81.070374 4169.0 82.394676 3964.0 84.081421 3947.0 93.069901 4714.0 98.096672 4352.0 110.097649 4705.0 152.14389 4320.0 166.15889 827634.0 238.178146 6774.0 267.094666 22510.0 268.226685 18400388.0 269.364868 22357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103748 PEPMASS=273.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Naphthoflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103748 SCANS=1314 62.977291 3852.0 103.054077 21582.0 115.054688 6272.0 125.206299 3313.0 127.055061 5882.0 129.033249 43083.0 143.049957 25603.0 171.044022 74018.0 189.054703 36817.0 202.077087 13746.0 217.101379 32354.0 226.077087 4845.0 238.449081 7541.0 245.097153 5707.0 272.082855 23355.0 273.090668 17106656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103749 PEPMASS=273.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Naphthoflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103749 SCANS=1315 52.42297 3223.0 53.41695 3750.0 56.96537 5693.0 60.545509 3559.0 64.062241 3376.0 71.121483 3260.0 73.96553 3585.0 79.151543 3631.0 82.41156 4626.0 92.0401 3661.0 92.390907 4941.0 103.054207 32507.0 104.125999 4090.0 104.298798 4353.0 105.034447 3743.0 115.054802 18185.0 118.679077 3595.0 127.055267 8154.0 129.033096 71360.0 143.048782 46011.0 155.059784 5714.0 171.043671 140014.0 189.054367 59250.0 202.076721 24768.0 213.622849 4917.0 215.30513 5282.0 217.100906 46102.0 226.07785 16833.0 227.023575 6746.0 227.085846 6655.0 228.089996 13026.0 229.098755 7930.0 231.634247 31254.0 238.448288 7854.0 240.13623 6428.0 240.639099 41225.0 245.096298 17034.0 255.086441 5309.0 271.927765 20181.0 272.083405 34570.0 273.090363 27429966.0 274.260742 21064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103750 PEPMASS=295.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Naphthoflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103750 SCANS=1316 58.336189 2386.0 62.350449 2176.0 78.876343 2389.0 82.397903 2529.0 85.51178 2430.0 90.976967 9707.0 92.374283 2408.0 94.60817 2147.0 94.911041 2368.0 122.910896 2109.0 142.527237 2053.0 158.963104 2911.0 164.704086 2135.0 173.976593 3147.0 200.968246 9640.0 201.970825 9458.0 213.307251 3015.0 232.545349 2856.0 257.055847 2930.0 259.052704 4471.0 277.018341 4050.0 295.029724 98621.0 295.07254 507275.0 295.149689 19804.0 295.222504 17876.0 313.083801 27817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103751 PEPMASS=295.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Naphthoflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103751 SCANS=1317 58.526508 2499.0 72.539841 2377.0 73.593079 2311.0 77.092178 2212.0 79.021553 3170.0 82.413727 2364.0 90.976707 76682.0 100.181892 2239.0 114.048027 2476.0 116.193489 3014.0 118.676933 2737.0 123.056442 2578.0 158.963623 45603.0 184.822464 2803.0 226.951233 4890.0 253.085022 39301.0 254.089233 11443.0 277.216064 3983.0 295.072327 2164810.0 295.220276 36559.0 310.099121 3092.0 313.082672 83994.0 315.301147 2738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103752 PEPMASS=246.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-2-(quinazolin-4-ylamino)butanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(Nc1ncnc2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16) INCHIAUX=LHNBRZQJEHYCGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103752 SCANS=1318 55.054939 4620.0 57.09782 3194.0 58.613991 3635.0 65.253578 3457.0 72.0811 6709.0 85.874046 3537.0 92.374443 4979.0 129.045639 3667.0 130.053619 7183.0 131.060394 25523.0 136.208389 3874.0 145.06395 4704.0 145.075821 46513.0 146.071198 114781.0 147.055328 39833.0 151.583344 3170.0 158.070847 16426.0 159.091629 138599.0 161.02597 3277.0 173.107819 31408.0 183.091629 6875.0 184.087769 4529.0 185.193726 4031.0 186.103958 5279.0 199.387405 7199.0 200.118195 6567320.0 200.853256 6013.0 202.133926 17324.0 245.127167 11573.0 246.12355 10685214.0 247.123474 14596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103753 PEPMASS=244.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-2-(quinazolin-4-ylamino)butanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(Nc1ncnc2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16) INCHIAUX=LHNBRZQJEHYCGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103753 SCANS=1319 55.17112 2736.0 60.32304 2674.0 62.685429 2548.0 102.034973 3323.0 104.303627 2772.0 129.045624 14106.0 131.061478 42768.0 142.041229 5728.0 144.056442 58179.0 145.040497 3635.0 147.056641 28320.0 157.064453 584010.0 157.993088 3086.0 173.108124 26653.0 175.959152 6204.0 189.054413 41330.0 200.119324 3730280.0 244.109146 2249458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103754 PEPMASS=489.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-2-(quinazolin-4-ylamino)butanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(Nc1ncnc2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16) INCHIAUX=LHNBRZQJEHYCGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103754 SCANS=1320 50.249111 2491.0 58.45005 2550.0 59.73428 2605.0 73.669884 2480.0 82.398682 3269.0 92.381027 4087.0 104.285606 2841.0 131.061371 3108.0 139.032684 3285.0 144.056915 3744.0 157.064621 67356.0 200.119598 394644.0 207.959702 11472.0 244.109406 1136900.0 303.221497 3017.0 306.092957 2890.0 420.841248 3001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103755 PEPMASS=268.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-2-(quinazolin-4-ylamino)butanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(Nc1ncnc2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16) INCHIAUX=LHNBRZQJEHYCGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103755 SCANS=1321 59.71513 2029.0 60.907318 2023.0 92.365578 2127.0 104.270012 2587.0 119.098587 2087.0 127.394119 2370.0 157.947433 3060.0 168.053436 5149.0 181.060837 153403.0 210.094543 2507.0 224.115631 101543.0 250.094757 10109.0 260.144562 2314.0 268.105377 910918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103756 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2,3-dimethylquinoxalin-6-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3nc(C)c(C)nc3c2)c1 INCHI=InChI=1S/C19H19N3O3/c1-11-12(2)21-18-9-14(5-6-17(18)20-11)22-19(23)13-7-15(24-3)10-16(8-13)25-4/h5-10H,1-4H3,(H,22,23) INCHIAUX=RQIFTBIYCWHKKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103756 SCANS=1322 101.168266 3463.0 122.036186 28730.0 125.059708 6170.0 134.059647 3487.0 137.059647 14942.0 151.038635 149895.0 155.070053 246750.0 164.070175 20164.0 165.054398 1537525.0 174.102081 16039.0 175.086304 1358235.0 200.081329 36417.0 306.123901 5819.0 322.118835 30465.0 323.124298 36279.0 336.538239 6105.0 338.148987 8696795.0 339.764221 3931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103757 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2,3-dimethylquinoxalin-6-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3nc(C)c(C)nc3c2)c1 INCHI=InChI=1S/C19H19N3O3/c1-11-12(2)21-18-9-14(5-6-17(18)20-11)22-19(23)13-7-15(24-3)10-16(8-13)25-4/h5-10H,1-4H3,(H,22,23) INCHIAUX=RQIFTBIYCWHKKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103757 SCANS=1323 51.00317 2313.0 90.173248 3143.0 92.370712 2677.0 102.788383 2783.0 136.200806 2971.0 360.130951 1732550.0 378.141724 313779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103758 PEPMASS=336.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2,3-dimethylquinoxalin-6-yl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3nc(C)c(C)nc3c2)c1 INCHI=InChI=1S/C19H19N3O3/c1-11-12(2)21-18-9-14(5-6-17(18)20-11)22-19(23)13-7-15(24-3)10-16(8-13)25-4/h5-10H,1-4H3,(H,22,23) INCHIAUX=RQIFTBIYCWHKKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103758 SCANS=1324 60.625469 2599.0 60.845379 2739.0 65.024803 2847.0 67.018356 16046.0 75.809837 2681.0 77.49868 3647.0 82.428917 3571.0 95.013611 223719.0 96.992752 18800.0 103.22757 2812.0 110.000366 13279.0 111.0084 10736.0 116.914452 3105.0 118.695618 2691.0 122.116722 2739.0 123.008339 22846.0 137.060669 13951.0 138.03212 47227.0 139.003006 5408.0 148.919571 2698.0 153.817245 2464.0 158.027557 3190.0 198.067307 37800.0 300.092804 2971.0 306.08847 16165.0 320.103638 184440.0 321.111511 240763.0 336.135223 2866443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103759 PEPMASS=372.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2,3-dimethylquinoxalin-6-yl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3nc(C)c(C)nc3c2)c1 INCHI=InChI=1S/C19H19N3O3/c1-11-12(2)21-18-9-14(5-6-17(18)20-11)22-19(23)13-7-15(24-3)10-16(8-13)25-4/h5-10H,1-4H3,(H,22,23) INCHIAUX=RQIFTBIYCWHKKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103759 SCANS=1325 54.975052 2536.0 59.967258 2089.0 62.16185 2196.0 82.426666 2560.0 99.928543 2052.0 103.919899 3877.0 128.530014 2161.0 145.058289 2422.0 153.813538 2094.0 167.621048 2153.0 209.676697 3237.0 235.925629 35584.0 257.948212 2455.0 281.008759 2610.0 292.692169 2555.0 336.134674 105834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103760 PEPMASS=248.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(CC(C)C)=NCC2 INCHI=InChI=1S/C15H21NO2/c1-10(2)7-13-12-9-15(18-4)14(17-3)8-11(12)5-6-16-13/h8-10H,5-7H2,1-4H3 INCHIAUX=COAYVFJQIHKDGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103760 SCANS=1326 86.643578 4413.0 136.19548 4700.0 157.95813 5621.0 165.091187 79368.0 174.066971 10510.0 174.091568 16359.0 175.098953 4653.0 176.070877 26665.0 179.537918 8044.0 189.09053 94747.0 190.086121 164512.0 191.093643 63037.0 192.10173 32230.0 195.550858 7708.0 204.102692 27325.0 204.138245 193019.0 205.109024 119275.0 206.117432 483408.0 216.136612 36017.0 218.11673 49769.0 219.126236 63153.0 224.92662 9475.0 230.116791 29019.0 232.132996 854638.0 233.140808 742344.0 246.146469 6366.0 247.152466 38520.0 248.16423 32330850.0 249.178665 33479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103761 PEPMASS=183.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103761 SCANS=1327 56.942612 11886.0 66.329369 4271.0 72.937447 192505.0 82.387337 4706.0 84.959976 38847.0 88.93219 12615.0 89.940079 11202.0 90.94799 70533.0 99.947327 9333.0 104.274651 5982.0 106.942627 10047.0 107.950706 7260.0 108.957687 6666.0 113.963676 270603.0 113.972473 9558.0 115.054001 41271.0 130.966705 24051.0 131.973526 80004.0 140.049866 10180.0 141.958267 166940.0 142.065628 8651.0 148.977051 31680.0 155.973862 7879.0 159.005692 9085.0 159.968903 142158.0 160.009201 22491.0 168.066956 52762.0 182.083969 67331.0 182.452972 54412.0 183.091522 56074464.0 183.737091 55003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103762 PEPMASS=183.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103762 SCANS=1328 53.579071 3618.0 61.003712 3730.0 72.937508 82925.0 73.95829 4453.0 77.647911 4118.0 88.932137 4368.0 90.947891 29554.0 99.947449 6799.0 102.948181 5984.0 113.963814 117105.0 115.053658 28464.0 118.663963 4821.0 130.96666 9560.0 131.973923 60840.0 141.958252 66806.0 142.065399 6326.0 148.977539 14596.0 155.974411 27206.0 159.968933 74099.0 168.067871 27444.0 177.956039 19194.0 177.978119 5659.0 182.083633 43316.0 182.45311 41349.0 183.091568 30635728.0 183.73378 42362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103763 PEPMASS=182.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103763 SCANS=1329 60.543812 2122.0 60.653179 2164.0 65.781593 2289.0 70.509018 2049.0 74.68277 2054.0 75.025169 2233.0 92.386177 2254.0 96.971367 2403.0 112.967209 3017.0 127.037361 2397.0 140.950363 4281.0 158.971054 11733.0 174.572968 2749.0 176.98056 152775.0 181.57988 4090.0 182.083847 1028309.0 182.190475 12011.0 182.58548 159437.0 183.091599 141753.0 194.990479 31948.0 199.995911 32722.0 209.917999 2224.0 277.84552 2320.0 285.979401 2792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103764 PEPMASS=181.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103764 SCANS=1330 60.3685 1891.0 68.995407 43585.0 76.438202 2114.0 80.068657 2039.0 84.990417 4610.0 86.986237 67695.0 92.91996 4338.0 92.993736 42159.0 103.92009 2626.0 104.279709 2698.0 112.985779 441108.0 118.644409 2197.0 130.014694 2528.0 133.190979 2146.0 136.909927 5258.0 136.983795 187349.0 152.917862 3585.0 180.973663 48241.0 181.077377 562292.0 181.89798 2836.0 209.089432 2455.0 253.29599 2300.0 261.170837 2112.0 284.063171 2133.0 293.104767 2247.0 304.29718 2526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103765 PEPMASS=181.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103765 SCANS=1331 64.562988 1965.0 68.995293 11970.0 73.965263 2104.0 86.986343 22096.0 92.993607 31679.0 112.985527 123615.0 136.971634 5261.0 136.983582 148472.0 141.44809 1994.0 142.52681 2211.0 144.450104 2359.0 152.917618 2627.0 180.973572 34307.0 181.077072 353941.0 215.307541 2211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103766 PEPMASS=182.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103766 SCANS=1332 61.01115 62084.0 69.692261 1956.0 73.937843 2731.0 74.266457 1869.0 79.021698 2500.0 84.960091 18811.0 85.963226 3638.0 92.357582 2654.0 96.97197 14671.0 102.969566 3311.0 112.966957 24659.0 130.977737 2266.0 137.065155 2028.0 140.951035 7064.0 140.961823 15652.0 140.99646 10361.0 158.972702 23585.0 159.006653 709389.0 163.9767 3410.0 176.962967 2491.0 176.980743 102374.0 181.987045 12933.0 182.023575 25117.0 182.083832 150214.0 182.19017 23937.0 183.091614 186927.0 187.956314 2524.0 194.990936 20326.0 199.996262 25973.0 219.608307 2225.0 234.532349 2610.0 306.877228 2061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103767 PEPMASS=302.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(O)C(N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103767 SCANS=1333 54.019249 722003.0 55.054852 7001034.0 56.050289 914522.0 57.07058 6810681.0 60.045078 174528704.0 67.054817 15576000.0 69.070419 10799260.0 70.065788 3900815.0 71.049896 1634938.0 71.086227 3435302.0 72.213623 819910.0 81.070473 24510930.0 83.086014 13659566.0 85.101799 1768738.0 92.407013 1102014.0 95.085876 25879366.0 97.1017 12449692.0 104.321541 855265.0 109.101509 14698740.0 111.117287 4898315.0 111.833076 933677.0 119.790771 809798.0 123.117233 6128809.0 137.132843 1650373.0 143.99852 956845.0 208.819702 4584244.0 230.133331 858209.0 240.268555 8330248.0 254.283463 24873770.0 266.28363 22680406.0 267.267975 1086227.0 284.29422 270262912.0 302.304688 267832608.0 315.259399 845744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103768 PEPMASS=284.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(O)C(N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103768 SCANS=1334 55.054871 995915.0 56.050228 411568.0 57.07053 917754.0 60.045052 11976547.0 67.054817 2398132.0 67.058929 67968.0 69.066116 81224.0 69.07045 2464807.0 70.065712 622511.0 71.049713 687088.0 74.060509 46938.0 79.05468 176466.0 81.070389 3696791.0 83.086014 2371099.0 84.081306 80746.0 85.065033 85129.0 85.10157 297735.0 86.347816 46631.0 95.085876 4466682.0 97.10154 1858971.0 100.993561 47406.0 104.323669 60200.0 109.101372 2118818.0 111.116943 763616.0 114.253731 42993.0 123.116882 802162.0 125.13208 75177.0 136.259949 60969.0 137.132141 268554.0 151.147751 61814.0 240.268356 508327.0 249.255814 93240.0 254.283646 6184273.0 266.283752 2507988.0 267.266907 226921.0 284.29422 78855536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103769 PEPMASS=353.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-2-butanoylcyclohex-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CCCC1=O INCHI=InChI=1S/C22H28N2O2/c1-4-6-20(25)22-19(7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,23-24H,4-8,11-12H2,1-3H3 INCHIAUX=QWIAPPMKZSMNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103769 SCANS=1335 85.976067 2876.0 106.477173 2286.0 124.545563 2168.0 130.208481 2558.0 157.088425 21225.0 158.096466 3090.0 164.106415 5522.0 172.111755 1102453.0 182.117218 45123.0 222.833664 2894.0 236.169571 2883.0 283.180145 100463.0 335.208252 4427.0 353.221436 774923.0 357.867462 2555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103770 PEPMASS=375.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-2-butanoylcyclohex-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CCCC1=O INCHI=InChI=1S/C22H28N2O2/c1-4-6-20(25)22-19(7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,23-24H,4-8,11-12H2,1-3H3 INCHIAUX=QWIAPPMKZSMNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103770 SCANS=1336 51.386372 3485.0 89.662491 3197.0 104.276192 3516.0 172.111526 30223.0 204.09903 30202.0 330.688446 2816.0 373.331299 6711.0 375.2034 6307327.0 377.09082 6910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103771 PEPMASS=351.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-2-butanoylcyclohex-2-en-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CCCC1=O INCHI=InChI=1S/C22H28N2O2/c1-4-6-20(25)22-19(7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,23-24H,4-8,11-12H2,1-3H3 INCHIAUX=QWIAPPMKZSMNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103771 SCANS=1337 54.315529 2393.0 62.19017 2394.0 66.742149 2665.0 82.399498 2667.0 83.389221 2614.0 109.847313 2782.0 110.060699 12682.0 118.65583 3082.0 127.076424 4374.0 131.302292 2424.0 136.210312 3390.0 180.102936 1263668.0 194.11911 27541.0 208.741409 10820.0 220.062881 2780.0 281.164825 19342.0 303.23941 3811.0 306.282379 2866.0 306.907013 13605.0 310.978455 4456.0 330.980103 33851.0 350.987488 60375.0 351.20752 901493.0 468.584351 2702.0 654.350708 2905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103772 PEPMASS=397.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-2-butanoylcyclohex-2-en-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CCCC1=O INCHI=InChI=1S/C22H28N2O2/c1-4-6-20(25)22-19(7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,23-24H,4-8,11-12H2,1-3H3 INCHIAUX=QWIAPPMKZSMNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103772 SCANS=1338 82.411377 2396.0 90.93338 12443.0 91.410637 2355.0 92.392273 3682.0 92.784851 2158.0 99.831871 2476.0 112.98558 4948.0 146.922852 4782.0 155.415161 2230.0 168.988693 5342.0 180.102371 80073.0 192.927704 16992.0 260.915588 4068.0 280.982635 27829.0 290.987122 4436.0 314.833344 2756.0 328.904114 3579.0 330.978577 4277.0 351.207489 160437.0 356.977417 10834.0 376.985077 12210.0 396.972565 117538.0 397.178009 5200.0 454.615906 2735.0 536.810852 2519.0 667.150024 2414.0 696.073364 2600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103773 PEPMASS=384.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolan-5-yl)-2-[5-(methoxymethyl)-4-phenyl(1,2,4-triazol-3 -ylthio)]ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1-c1ccccc1 INCHI=InChI=1S/C19H17N3O4S/c1-24-10-18-20-21-19(22(18)14-5-3-2-4-6-14)27-11-15(23)13-7-8-16-17(9-13)26-12-25-16/h2-9H,10-12H2,1H3 INCHIAUX=IVZMHDKZUJTCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103773 SCANS=1339 66.744057 3885.0 69.045082 5960.0 79.054291 20896.0 87.494072 3230.0 99.055191 381843.0 104.216553 3426.0 116.049057 16400.0 116.253067 3116.0 117.057243 4325.0 118.065483 5475.0 129.756485 3190.0 130.065048 4531.0 131.060104 40800.0 133.028336 5468.0 134.059875 3930.0 135.043854 1708703.0 136.112198 3752.0 137.005676 5518.0 147.043991 45368.0 148.021301 19315.0 149.023056 598242.0 158.070999 178139.0 160.086624 273746.0 163.039169 29689.0 164.046661 26912.0 165.000168 95146.0 165.014832 5835.0 167.01622 27088.0 174.02356 8233.0 175.032196 7510.0 179.015808 120664.0 188.026703 6679.0 189.034943 27574.0 190.042816 67112.0 190.097092 350736.0 191.050354 19356.0 192.995117 99606.0 195.010651 74582.0 202.042847 284446.0 203.051056 3467.0 204.057373 24071.0 206.036667 7133.0 218.15741 4011.0 220.053024 24074.0 221.061005 30877.0 222.069275 53131.0 230.03804 75565.0 234.068771 69335.0 262.063904 470230.0 278.091492 114030.0 291.098511 13946.0 294.058929 5416.0 308.084137 110373.0 324.081329 25170.0 342.093414 4928.0 350.113617 7835.0 352.074158 468026.0 366.091675 8543.0 370.084473 153103.0 382.107117 4240.0 382.160614 7773.0 384.100281 8934282.0 386.055054 7270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103774 PEPMASS=406.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolan-5-yl)-2-[5-(methoxymethyl)-4-phenyl(1,2,4-triazol-3 -ylthio)]ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1-c1ccccc1 INCHI=InChI=1S/C19H17N3O4S/c1-24-10-18-20-21-19(22(18)14-5-3-2-4-6-14)27-11-15(23)13-7-8-16-17(9-13)26-12-25-16/h2-9H,10-12H2,1H3 INCHIAUX=IVZMHDKZUJTCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103774 SCANS=1340 84.607674 3019.0 90.960693 3064.0 92.379662 4306.0 94.026352 99392.0 138.574921 3180.0 212.079071 204953.0 216.993134 29558.0 243.043625 17628.0 373.100708 5515.0 406.082275 6222518.0 424.092712 18935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103775 PEPMASS=368.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,9,10-Tetramethoxy-6,7-dimethyl-5,6-dihydro-4H-dibenzo[de,g]quinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C22H25NO4/c1-12-14-10-16(24-3)17(25-4)11-15(14)20-19-13(7-8-23(2)21(12)19)9-18(26-5)22(20)27-6/h9-11H,7-8H2,1-6H3 INCHIAUX=RBCAXOSUUINIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103775 SCANS=1341 53.423389 2688.0 69.202171 2690.0 75.334244 3428.0 82.376137 3522.0 96.772034 2968.0 104.26339 3808.0 106.050003 3075.0 134.85817 3090.0 160.200851 4022.0 197.414841 3520.0 231.036575 3335.0 264.099579 3178.0 279.123962 28175.0 279.303772 3296.0 295.119751 48253.0 307.119385 67702.0 309.135956 40592.0 309.462158 3986.0 310.142578 74159.0 322.142059 13104.0 323.113678 61473.0 337.16684 34778.0 338.138031 1493615.0 342.051025 3414.0 352.15448 12260.0 353.161407 2975630.0 368.185089 5262009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103776 PEPMASS=367.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,9,10-Tetramethoxy-6,7-dimethyl-5,6-dihydro-4H-dibenzo[de,g]quinoline CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C22H25NO4/c1-12-14-10-16(24-3)17(25-4)11-15(14)20-19-13(7-8-23(2)21(12)19)9-18(26-5)22(20)27-6/h9-11H,7-8H2,1-6H3 INCHIAUX=RBCAXOSUUINIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103776 SCANS=1342 67.47818 3199.0 68.974701 3343.0 89.756012 3180.0 92.3694 4913.0 95.934219 3471.0 108.416801 3697.0 118.64209 5443.0 139.331131 3650.0 170.477432 4001.0 249.188889 4608.0 278.117401 38572.0 293.139557 29685.0 294.111877 44797.0 306.112579 72004.0 307.122223 4682.0 308.128082 26076.0 309.135254 416879.0 320.130035 7983.0 321.135681 194386.0 322.106812 102221.0 322.142365 8159.0 323.151428 122431.0 324.158569 155073.0 336.122345 60656.0 337.130035 515219.0 338.136658 6540.0 351.143341 6021.0 352.153778 4330294.0 353.162537 28290.0 365.366882 8595.0 366.172852 5226.0 367.177124 13165748.0 368.181824 38577.0 369.003265 8298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103777 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(4-ethylphenyl)amino]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C18H19NO3/c1-2-13-3-6-15(7-4-13)19-10-9-16(20)14-5-8-17-18(11-14)22-12-21-17/h3-8,11,19H,2,9-10,12H2,1H3 INCHIAUX=BKRYADSEKODQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103777 SCANS=1343 56.384781 3115.0 61.86549 2657.0 66.415253 2738.0 70.80172 2729.0 72.995171 2348.0 75.511742 3022.0 82.405693 4398.0 92.386711 4200.0 98.546989 2748.0 106.064842 11231.0 109.094719 3182.0 119.072487 11563.0 134.096268 5461796.0 135.100601 21369.0 136.219345 2811.0 164.046539 5797.0 165.05426 71305.0 222.484207 3505.0 280.233795 5141.0 298.141724 145991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103778 PEPMASS=297.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(4-ethylphenyl)amino]propan-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C18H19NO3/c1-2-13-3-6-15(7-4-13)19-10-9-16(20)14-5-8-17-18(11-14)22-12-21-17/h3-8,11,19H,2,9-10,12H2,1H3 INCHIAUX=BKRYADSEKODQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103778 SCANS=1344 63.98571 2467.0 65.456306 2666.0 106.065033 36544.0 107.478203 3206.0 118.065231 12784.0 121.088432 88132.0 122.035507 4422.0 132.080338 6442.0 133.088425 25539.0 134.096283 1465878.0 147.043549 4190.0 147.104156 35236.0 148.111603 24250.0 149.023041 49131.0 150.026566 26024.0 157.989456 3302.0 164.046555 581971.0 177.054642 17005.0 178.012787 2737.0 209.841156 4096.0 232.928055 12613.0 250.937347 3925.0 267.435699 2984.0 278.116821 52062.0 279.231567 11668.0 282.111755 88663.0 297.135193 1606088.0 299.061066 6653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103779 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11(12(17)7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H INCHIAUX=CZYNUKPCSYBXCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103779 SCANS=1345 63.760502 217653.0 63.995991 46474.0 66.732536 52166.0 68.99781 48399.0 74.170326 45176.0 85.88562 52366.0 88.795639 53967.0 95.049561 84004.0 107.049133 1736155.0 121.028412 21185512.0 135.044037 15595941.0 137.023453 334464.0 157.945969 65366.0 165.069427 206664.0 185.059448 203899.0 199.07608 87437.0 211.073547 90373.0 213.054291 1000168.0 238.061707 95518.0 254.007568 333177.0 254.056244 232094.0 255.06485 355412416.0 256.127808 313980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103780 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11(12(17)7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H INCHIAUX=CZYNUKPCSYBXCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103780 SCANS=1346 65.658531 2706.0 68.495232 2767.0 82.399529 3540.0 89.039627 49306.0 92.379707 3152.0 104.289673 3422.0 117.034752 41424.0 123.045349 18224.0 132.021744 3896.0 133.029648 1016417.0 135.009094 13011.0 151.445831 2586.0 165.071091 14652.0 167.049881 5654.0 180.058151 2914.0 181.065842 16953.0 183.045197 5090.0 185.061661 20002.0 208.05397 3372.0 208.404938 11711.0 209.061005 400598.0 211.039688 42421.0 216.922806 5233.0 225.05481 26969.0 234.932541 5231.0 235.040085 3872.0 253.050888 4654010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103781 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11(12(17)7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H INCHIAUX=CZYNUKPCSYBXCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103781 SCANS=1347 57.459209 2235.0 61.930271 2181.0 61.93441 2570.0 66.370934 2323.0 70.733559 2326.0 104.278198 2650.0 118.642563 3159.0 159.065262 2550.0 160.823074 2361.0 188.447784 2797.0 209.728928 3513.0 209.748474 3173.0 220.621933 2437.0 232.503418 2478.0 277.046783 1268830.0 277.140656 33383.0 295.057312 50930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103782 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11(12(17)7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H INCHIAUX=CZYNUKPCSYBXCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103782 SCANS=1348 76.318604 2332.0 92.379738 3061.0 104.288696 2754.0 126.986557 2544.0 133.029816 28849.0 136.212479 3221.0 209.06012 9367.0 209.145447 6153.0 253.05101 373692.0 393.001373 5735.0 439.007446 12672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103783 PEPMASS=270.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(3-aminophenyl)-3-(4-methylthiophenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(C=CC(=O)c2cccc(N)c2)cc1 INCHI=InChI=1S/C16H15NOS/c1-19-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(17)11-13/h2-11H,17H2,1H3/b10-7+ INCHIAUX=MGWUMZFAYGKELJ-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103783 SCANS=1349 64.218239 2655.0 65.039009 2837.0 92.049713 7018.0 93.057617 13704.0 102.04673 4928.0 104.294998 3737.0 105.070068 14039.0 106.065559 10825.0 115.054512 41559.0 116.062119 101827.0 118.065117 16156.0 118.663292 4468.0 120.044594 928119.0 125.042793 3220.0 130.041718 4592.0 131.04985 4505.0 134.018692 89439.0 134.029968 3843.0 136.219421 4324.0 145.051956 6473.0 146.060242 68652.0 147.026428 21822.0 149.04216 332792.0 153.037018 24918.0 162.014191 4507.0 177.037079 1071079.0 194.096573 5900.0 195.105057 21733.0 205.08754 4291.0 212.203857 4135.0 222.0914 21142.0 223.099289 27423.0 227.076035 3364.0 228.08548 4531.0 242.099503 4040.0 252.084366 29384.0 254.064407 11041.0 255.070877 33675.0 269.08609 3382.0 270.094788 4939011.0 270.315796 16357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103784 PEPMASS=292.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(3-aminophenyl)-3-(4-methylthiophenyl)prop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(C=CC(=O)c2cccc(N)c2)cc1 INCHI=InChI=1S/C16H15NOS/c1-19-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(17)11-13/h2-11H,17H2,1H3/b10-7+ INCHIAUX=MGWUMZFAYGKELJ-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103784 SCANS=1350 82.40712 2776.0 104.297043 2514.0 180.812668 2233.0 238.098129 2189.0 269.057037 24497.0 292.076569 403850.0 310.086639 5024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103785 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-13-14(10-12)21-16(17(20-2)15(13)18)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=CNDZOPXQZSXGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103785 SCANS=1351 50.575489 3131.0 51.521 2766.0 51.843739 2526.0 73.172523 2641.0 84.552063 2393.0 103.642128 2917.0 134.794373 2901.0 135.043961 4660.0 138.088684 11483.0 185.374832 2943.0 198.512314 3027.0 236.94548 3063.0 237.054779 5282.0 240.077805 19976.0 253.04863 20514.0 259.963898 11463.0 267.064819 106327.0 268.072723 1102028.0 282.085052 3062.0 283.096252 3374413.0 284.331238 3507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103786 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-13-14(10-12)21-16(17(20-2)15(13)18)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=CNDZOPXQZSXGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103786 SCANS=1352 53.128658 6725.0 67.513519 6385.0 74.13018 6336.0 104.276466 11151.0 118.642723 8973.0 124.183777 6555.0 150.473038 7635.0 179.138138 7007.0 199.866547 7168.0 208.592346 13060.0 208.615799 23360.0 290.054535 255136.0 304.068359 25159.0 305.077972 15112886.0 323.088959 154274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103787 PEPMASS=385.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-(3-chloro-4-methylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan-1-on e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C20H17ClN2O2S/c1-13-8-9-16(11-17(13)21)25-19-10-14(2)22-20(23-19)26-12-18(24)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3 INCHIAUX=UWNYGWXXKGLNQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103787 SCANS=1353 50.015659 8195.0 51.023251 28477.0 53.03907 80441.0 55.018299 5805.0 67.018158 28806.0 68.997948 4313.0 77.03849 35356.0 81.033661 24566.0 82.392067 3800.0 84.044594 34620.0 89.454262 4129.0 91.054321 369306.0 95.049156 99092.0 104.273788 5415.0 105.03344 9324318.0 109.039368 6438.0 118.64315 3901.0 119.049088 104797.0 125.016853 9577.0 127.030937 46952.0 135.026123 114581.0 139.031113 6485.0 142.018311 18268.0 143.024734 5263.0 144.08168 4380.0 146.168076 3981.0 147.025757 4565.0 151.021149 5663.0 152.025894 6344.0 155.025589 47982.0 166.042221 8549.0 174.03688 17693.0 182.990433 9183.0 212.094406 14867.0 216.046722 8210.0 233.047195 50043.0 235.062531 41170.0 236.641678 4329.0 238.008423 4926.0 238.032761 17444.0 243.059402 24085.0 245.074646 18388.0 246.054916 16385.0 247.062378 92960.0 251.058273 27993.0 265.019012 102103.0 266.029083 5932.0 267.034882 103712.0 279.034729 285383.0 280.04303 109368.0 280.075562 6640.0 284.028931 55027.0 301.056671 34615.0 302.042084 5491.0 307.02948 8842.0 323.093201 50657.0 324.102295 4102.0 351.089478 17222.0 352.097198 7406.0 367.06604 368235.0 369.042084 6789.0 385.076416 15006349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103788 PEPMASS=407.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-(3-chloro-4-methylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan-1-on e CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C20H17ClN2O2S/c1-13-8-9-16(11-17(13)21)25-19-10-14(2)22-20(23-19)26-12-18(24)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3 INCHIAUX=UWNYGWXXKGLNQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103788 SCANS=1354 82.393127 3429.0 117.603409 3200.0 118.646957 3388.0 152.107834 2890.0 156.737045 2956.0 172.774139 2658.0 176.851685 2776.0 351.083038 2693.0 404.944305 4027.0 407.058594 3767049.0 409.189728 3855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103789 PEPMASS=383.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[6-(3-chloro-4-methylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan-1-on e CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C20H17ClN2O2S/c1-13-8-9-16(11-17(13)21)25-19-10-14(2)22-20(23-19)26-12-18(24)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3 INCHIAUX=UWNYGWXXKGLNQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103789 SCANS=1355 54.218769 2273.0 58.377781 2240.0 59.609421 2042.0 60.04287 2385.0 67.046661 2265.0 73.045753 2281.0 73.802467 2445.0 77.275887 2376.0 92.379807 2790.0 92.995857 2822.0 99.925163 2902.0 104.285477 4031.0 136.211685 2507.0 137.006516 14436.0 158.510635 2223.0 166.025818 2775.0 218.459473 2581.0 231.024078 2999.0 245.047318 5511.0 278.028442 230472.0 306.068085 3522.0 313.824066 3071.0 315.002716 22923.0 316.983185 9007.0 342.979614 4265.0 349.072723 13858.0 364.966431 3224.0 382.98114 45832.0 383.062469 576554.0 492.332703 2455.0 592.677917 3170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103790 PEPMASS=398.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-({2-[4-(tert-butyl)phenyl]quinazolin-4-yl}amino)benzoic acid, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-25(2,3)18-12-8-16(9-13-18)22-27-21-7-5-4-6-20(21)23(28-22)26-19-14-10-17(11-15-19)24(29)30/h4-15H,1-3H3,(H,29,30)(H,26,27,28) INCHIAUX=ZNSUGEQEFLIXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103790 SCANS=1356 57.07037 31688.0 66.273468 2737.0 76.253731 3044.0 80.295227 2804.0 89.713142 2749.0 95.932404 3155.0 115.720779 3682.0 130.448715 2908.0 205.075867 4174.0 244.255432 3292.0 246.750366 2995.0 261.13913 6727.0 261.723785 3085.0 298.132721 6754.0 342.122986 328450.0 354.195679 16298.0 368.139832 40695.0 382.153107 73155.0 383.161957 213817.0 396.132141 4166.0 397.173737 4334.0 398.185638 6328541.0 400.255371 3594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103791 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-({2-[4-(tert-butyl)phenyl]quinazolin-4-yl}amino)benzoic acid, chloride CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-25(2,3)18-12-8-16(9-13-18)22-27-21-7-5-4-6-20(21)23(28-22)26-19-14-10-17(11-15-19)24(29)30/h4-15H,1-3H3,(H,29,30)(H,26,27,28) INCHIAUX=ZNSUGEQEFLIXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103791 SCANS=1357 65.530632 3250.0 66.747101 3956.0 73.958221 3666.0 76.10479 3363.0 82.403847 4535.0 95.451187 2977.0 100.605827 3648.0 118.661041 4501.0 136.218582 3456.0 177.535446 3041.0 191.946045 5822.0 211.30899 3513.0 220.650513 2885.0 246.596268 3867.0 259.935242 5924.0 263.027222 3374.0 276.149963 14196.0 277.13446 7308.0 331.982819 13324.0 336.150635 80374.0 337.158752 6717.0 350.16861 11492.0 352.182007 1172439.0 369.148346 31695.0 380.140686 82352.0 381.148926 15866.0 396.171997 7593347.0 413.136505 35727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103792 PEPMASS=432.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-({2-[4-(tert-butyl)phenyl]quinazolin-4-yl}amino)benzoic acid, chloride CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-25(2,3)18-12-8-16(9-13-18)22-27-21-7-5-4-6-20(21)23(28-22)26-19-14-10-17(11-15-19)24(29)30/h4-15H,1-3H3,(H,29,30)(H,26,27,28) INCHIAUX=ZNSUGEQEFLIXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103792 SCANS=1358 50.44125 2251.0 57.428741 2058.0 80.940018 2121.0 82.183159 2242.0 87.822273 2127.0 89.070396 2472.0 92.37838 3042.0 100.464867 2489.0 104.290779 2522.0 125.010101 2585.0 125.232323 2412.0 157.975876 2429.0 164.397614 2719.0 187.081467 3007.0 307.193787 2211.0 396.172028 59882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103793 PEPMASS=396.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26) INCHIAUX=PKNRUVGZMHRLOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103793 SCANS=1359 54.03426 272118.0 66.033867 38821.0 67.041687 25449.0 68.013603 40847.0 73.496101 26665.0 73.94931 29136.0 79.054573 52138.0 81.044968 200294.0 81.070282 37755.0 82.028976 218194.0 82.489769 27170.0 83.06057 1601971.0 89.584633 28455.0 97.076073 219471.0 106.065178 129925.0 109.039528 2177017.0 109.064484 133714.0 113.02356 36126.0 121.028282 1058711.0 122.035713 48863.0 124.052094 37432.0 127.050079 42296732.0 128.046585 63826.0 129.054504 50419.0 135.043976 355616.0 138.067535 149089.0 139.039108 30235.0 139.07547 307923.0 141.018234 60689.0 146.023849 52812.0 151.040436 46926.0 152.046524 264516.0 154.062241 2198322.0 156.041687 217866.0 157.075958 62962.0 163.038208 432255.0 169.085693 564661.0 172.087006 132608.0 178.049622 38205.0 180.042877 29802.0 181.049286 1246881.0 184.03627 117687.0 184.087234 232439.0 185.069534 88968.0 187.086182 328075.0 194.080658 36548.0 195.064972 51519216.0 196.075775 51427.0 200.081482 676297.0 201.089188 273669.0 203.081284 193504.0 209.081711 43682.0 224.070358 1374622.0 224.095123 45208.0 226.086197 122563.0 228.076447 744226.0 236.071655 34999.0 237.078171 426148.0 238.083038 29267.0 240.064133 401168.0 242.067413 56895.0 245.091507 47352.0 249.624741 24861.0 254.081482 279415.0 255.062469 35559.0 255.08905 259941.0 259.070312 30856.0 270.111877 28430156.0 273.050232 207873.0 273.081482 46869.0 288.073425 63066.0 300.090515 39654.0 303.097046 922021.0 311.138489 128280.0 314.101318 4858230.0 334.116852 51216.0 352.164764 359485.0 352.819092 34776.0 362.113251 141882.0 366.106232 332202.0 378.144501 558353.0 380.123077 408186.0 381.131775 472948.0 396.154602 143505488.0 398.22403 45932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103794 PEPMASS=394.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26) INCHIAUX=PKNRUVGZMHRLOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103794 SCANS=1360 50.763699 2296.0 57.04118 2434.0 82.397179 3359.0 92.372093 3295.0 124.568619 2393.0 136.204681 2410.0 137.024033 4365.0 346.082458 3215.0 349.069885 4174.0 364.09433 101540.0 378.110168 12456.0 379.115723 18698.0 394.140991 278183.0 419.196259 2371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103795 PEPMASS=418.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26) INCHIAUX=PKNRUVGZMHRLOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103795 SCANS=1361 56.387409 2985.0 97.23098 2569.0 103.225769 2654.0 104.27552 3850.0 136.200043 4539.0 403.110565 3856.0 418.136688 3427347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103796 PEPMASS=430.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26) INCHIAUX=PKNRUVGZMHRLOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103796 SCANS=1362 73.953644 2314.0 74.786003 2787.0 78.553162 2212.0 78.858513 2494.0 83.825104 2505.0 100.498283 2659.0 102.624733 2518.0 118.83905 2400.0 136.214432 2474.0 157.976456 2235.0 241.810211 2437.0 266.973206 3255.0 286.714966 2603.0 364.093689 37786.0 378.106934 2725.0 379.117249 15753.0 394.140533 179725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103797 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-(phenylamino)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccccc2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-20-16-9-8-13(12-17(16)21-2)15(19)10-11-18-14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3 INCHIAUX=RADHEHXXUJTRGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103797 SCANS=1363 62.330238 2510.0 73.39817 3300.0 77.03904 14219.0 79.054482 30296.0 104.289711 3296.0 105.782692 4799.0 106.065132 7727319.0 106.348473 5979.0 124.051933 4545.0 139.07518 87451.0 148.176376 3203.0 172.076294 5420.0 181.08577 923031.0 262.929443 4672.0 263.121216 3561.0 286.108521 5566.0 286.14325 115224.0 286.292847 5186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103798 PEPMASS=269.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H20N2O/c20-17(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20) INCHIAUX=VMQLWVGHPWFHEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103798 SCANS=1364 51.023602 6109.0 57.726559 3326.0 65.935127 4091.0 77.039001 18392.0 79.054543 37650.0 88.03093 3803.0 88.086197 3804.0 95.085373 4707.0 103.054031 42260.0 104.273582 5186.0 104.791512 5770.0 105.069847 9241203.0 105.349541 6985.0 121.747887 4257.0 122.096352 5044333.0 122.446747 6471.0 130.065323 13080.0 136.193863 3454.0 146.096237 37516.0 148.075653 75604.0 165.68837 3605.0 206.44516 4255.0 215.081131 3587.0 251.199677 4088.0 268.024323 6111.0 269.164459 7344945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103799 PEPMASS=291.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H20N2O/c20-17(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20) INCHIAUX=VMQLWVGHPWFHEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103799 SCANS=1365 63.489601 2699.0 67.546661 2979.0 70.702141 2977.0 73.964523 3077.0 74.926987 3121.0 80.598083 2887.0 92.360573 3524.0 144.077957 16901.0 215.518616 2937.0 249.202377 3694.0 266.924835 3580.0 289.860535 4246.0 291.146545 10358723.0 303.388092 4108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103800 PEPMASS=313.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H20N2O/c20-17(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20) INCHIAUX=VMQLWVGHPWFHEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103800 SCANS=1366 55.054981 1896.0 62.383869 2167.0 66.73658 2203.0 73.944008 2268.0 84.472923 2065.0 92.368111 2420.0 118.64196 2110.0 174.956253 10493.0 176.959793 12517.0 227.165085 3593.0 289.507172 2297.0 312.909882 10373.0 313.111176 2068.0 313.148438 19909.0 313.20163 13674.0 313.240143 8570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103801 PEPMASS=294.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C19H19NO2/c1-2-3-11-16-18(21)15-12-7-8-13-17(15)20(19(16)22)14-9-5-4-6-10-14/h4-10,12-13,21H,2-3,11H2,1H3 INCHIAUX=WCOCVJTYTQHQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103801 SCANS=1367 56.159908 3390.0 82.385727 2817.0 85.069077 3106.0 85.634407 2848.0 92.359756 2736.0 112.473373 2906.0 158.059952 61286.0 184.075333 4083.0 185.08374 4466.0 186.054626 6247.0 196.075638 277004.0 200.105865 22247.0 234.092682 4448.0 238.085678 12964.0 250.086151 141306.0 251.093964 49459.0 252.102859 5116.0 262.072815 5348.0 264.101288 29650.0 265.108429 4052.0 266.115662 4687.0 278.024963 3326.0 293.137848 6660.0 294.148407 9919083.0 295.471405 3655.0 319.67038 3513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103802 PEPMASS=292.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C19H19NO2/c1-2-3-11-16-18(21)15-12-7-8-13-17(15)20(19(16)22)14-9-5-4-6-10-14/h4-10,12-13,21H,2-3,11H2,1H3 INCHIAUX=WCOCVJTYTQHQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103802 SCANS=1368 59.500992 2522.0 60.039459 2557.0 60.536018 2358.0 89.000618 2442.0 91.325958 2700.0 91.818977 2184.0 93.034576 4250.0 98.286774 2703.0 117.96376 2201.0 123.269043 2569.0 157.961899 3049.0 205.089493 14692.0 205.99646 2587.0 212.428879 3013.0 216.103363 4306.0 248.145157 2858.0 249.080353 5108.0 281.069733 88250.0 292.134766 2466859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103803 PEPMASS=316.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C19H19NO2/c1-2-3-11-16-18(21)15-12-7-8-13-17(15)20(19(16)22)14-9-5-4-6-10-14/h4-10,12-13,21H,2-3,11H2,1H3 INCHIAUX=WCOCVJTYTQHQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103803 SCANS=1369 66.986061 2243.0 161.415863 2751.0 316.130432 2781814.0 334.102905 2698.0 334.139099 18353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103804 PEPMASS=585.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C19H19NO2/c1-2-3-11-16-18(21)15-12-7-8-13-17(15)20(19(16)22)14-9-5-4-6-10-14/h4-10,12-13,21H,2-3,11H2,1H3 INCHIAUX=WCOCVJTYTQHQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103804 SCANS=1370 54.901001 2547.0 60.599251 2498.0 82.313148 2639.0 82.393356 2556.0 110.823357 3038.0 136.200043 3186.0 185.383636 2866.0 292.134064 33539.0 432.102081 2830.0 463.420166 3148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103805 PEPMASS=246.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-benzyl-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC12CCCCC1C(Cc1ccccc1)NCC2 INCHI=InChI=1S/C16H23NO/c18-16-9-5-4-8-14(16)15(17-11-10-16)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17-18H,4-5,8-12H2 INCHIAUX=ZNBXUIHEGUGLBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103805 SCANS=1371 55.052559 5839.0 55.055279 9507.0 59.22916 6636.0 59.231979 5875.0 59.61499 3746.0 60.462681 3871.0 65.039124 5561.0 67.05468 977371.0 69.070381 99101.0 79.054619 5136.0 79.18718 3815.0 81.070183 69002.0 83.085716 17366.0 91.054092 40815.0 95.085663 21491.0 105.070183 53547.0 107.085388 7556.0 108.080757 15417.0 109.101288 1699666.0 111.117104 64163.0 117.06971 48354.0 118.642357 4889.0 120.080803 519862.0 124.112709 8677.0 129.069656 28300.0 131.085388 17231.0 132.080826 486437.0 134.096603 129711.0 136.112106 487820.0 137.119965 834740.0 143.08548 19936.0 146.09642 37894.0 161.785629 4925.0 183.11763 7919.0 199.149246 53175.0 200.142899 18852.0 227.16832 6335.0 227.285019 21761.0 228.174667 22289870.0 229.069183 20272.0 245.183197 6690.0 246.185135 11727184.0 247.187714 7832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103806 PEPMASS=228.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-benzyl-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC12CCCCC1C(Cc1ccccc1)NCC2 INCHI=InChI=1S/C16H23NO/c18-16-9-5-4-8-14(16)15(17-11-10-16)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17-18H,4-5,8-12H2 INCHIAUX=ZNBXUIHEGUGLBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103806 SCANS=1372 51.35067 3933.0 51.82655 3898.0 55.054989 4214.0 60.622841 3457.0 65.039124 17470.0 67.054703 1856066.0 69.070343 129563.0 73.943748 4819.0 79.054382 12621.0 81.070213 175715.0 82.385277 4352.0 83.073639 6880.0 83.085808 23300.0 91.054192 65752.0 92.061447 3602.0 92.572693 3120.0 95.073242 5355.0 95.085632 31271.0 97.470016 2893.0 105.070061 154456.0 105.935204 4566.0 107.085709 27631.0 108.081009 38887.0 109.101257 2326124.0 111.116966 68472.0 115.053886 5672.0 117.057068 14829.0 117.069778 43817.0 119.08609 8139.0 120.080849 677628.0 124.112411 6275.0 128.950699 4494.0 129.069794 36007.0 130.064789 6196.0 131.085648 19383.0 132.068832 5980.0 132.080841 651841.0 134.096466 161687.0 136.112122 528411.0 137.119965 1040288.0 143.085709 24402.0 146.096649 53382.0 157.100082 4038.0 163.940125 21629.0 181.950439 7489.0 183.117844 14170.0 186.956665 18152.0 199.148071 48566.0 200.14328 17121.0 227.167374 5278.0 228.174652 13425426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103807 PEPMASS=358.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(4-butylthiophenyl)amino]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCSc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H23NO3S/c1-2-3-12-25-17-7-5-16(6-8-17)21-11-10-18(22)15-4-9-19-20(13-15)24-14-23-19/h4-9,13,21H,2-3,10-12,14H2,1H3 INCHIAUX=ISFFJOFNLNXPLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103807 SCANS=1373 94.065628 4047.0 105.05751 7150.0 111.026337 5977.0 136.022583 4740.0 137.028687 104258.0 138.036957 222398.0 164.0466 4839.0 165.054459 135381.0 177.054321 4748.0 193.09198 20432.0 193.4021 7564.0 194.099503 13535991.0 194.80069 5013.0 195.102692 30561.0 210.711044 5824.0 301.071381 5510.0 344.668854 3742.0 344.722107 3376.0 358.144348 545295.0 358.254669 11554.0 376.15274 13276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103808 PEPMASS=357.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(4-butylthiophenyl)amino]propan-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCSc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H23NO3S/c1-2-3-12-25-17-7-5-16(6-8-17)21-11-10-18(22)15-4-9-19-20(13-15)24-14-23-19/h4-9,13,21H,2-3,10-12,14H2,1H3 INCHIAUX=ISFFJOFNLNXPLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103808 SCANS=1374 66.738487 3040.0 73.094261 2730.0 81.670273 3347.0 90.976357 3582.0 93.057419 3015.0 95.686623 2876.0 96.852692 2750.0 122.036049 3107.0 125.02906 3724.0 135.547882 2802.0 136.021683 15788.0 137.029266 90746.0 138.036896 18178.0 147.042862 3600.0 149.022781 19791.0 150.025208 3536.0 150.03775 5951.0 151.039246 6415.0 156.21109 2665.0 161.459167 2968.0 163.038528 57086.0 164.046356 132332.0 177.05452 14927.0 181.091583 29496.0 193.091629 487489.0 194.099426 834773.0 207.106903 44371.0 208.115402 11363.0 209.988098 5105.0 220.934708 6435.0 269.104065 6243.0 269.83551 3308.0 278.947968 3638.0 288.923462 12764.0 300.067719 137081.0 329.563538 3454.0 338.119751 23692.0 357.138336 2883568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103809 PEPMASS=210.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(3-methoxyphenyl)-2-[(methylethyl)amino]ethan-1-ol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)CNC(C)C)c1 INCHI=InChI=1S/C12H19NO2/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,12-14H,8H2,1-3H3 INCHIAUX=JZRMOFFUDLPSGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103809 SCANS=1375 52.084728 2840.0 72.081146 14180.0 81.191307 3708.0 91.054443 20027.0 93.069923 4367.0 105.069923 21438.0 108.057068 15726.0 118.065071 387265.0 119.073051 20431.0 121.064697 306092.0 121.074707 7706.0 123.080338 211270.0 133.064362 7347.0 135.067734 53027.0 135.080048 17331.0 150.091309 4626396.0 168.917603 6010.0 175.111649 107041.0 186.927368 18087.0 186.965347 5463.0 192.138153 7446016.0 210.148697 1115225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103810 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(3-methoxyphenyl)-2-[(methylethyl)amino]ethan-1-ol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)CNC(C)C)c1 INCHI=InChI=1S/C12H19NO2/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,12-14H,8H2,1-3H3 INCHIAUX=JZRMOFFUDLPSGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103810 SCANS=1376 52.418339 3195.0 57.432449 3146.0 59.192459 2965.0 66.745132 2958.0 71.26458 3241.0 91.054749 31202.0 92.378647 3696.0 93.070107 13824.0 105.069923 12690.0 108.057121 19045.0 117.057007 4079.0 118.065102 481746.0 119.073067 30053.0 121.064758 368444.0 123.080406 266736.0 123.090881 7300.0 133.064514 21810.0 135.06778 67638.0 135.080292 24331.0 149.616638 4351.0 150.091354 5593226.0 150.568497 5773.0 157.971741 3833.0 160.087082 4518.0 175.111618 121376.0 191.451019 4571.0 192.138199 6942352.0 192.829117 5679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103811 PEPMASS=300.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)c1ccc(OC)c(OC)c1)c1ccccc1C INCHI=InChI=1S/C18H21NO3/c1-5-19(15-9-7-6-8-13(15)2)18(20)14-10-11-16(21-3)17(12-14)22-4/h6-12H,5H2,1-4H3 INCHIAUX=FQTHQCIXDOKIDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103811 SCANS=1377 53.03896 3461.0 54.376911 3171.0 65.038857 4828.0 77.340927 3742.0 79.05426 4065.0 91.05426 34860.0 106.040916 8045.0 106.06501 110808.0 107.048866 6281.0 107.56012 3641.0 109.064491 15155.0 116.049347 23294.0 122.036079 4314.0 124.051163 6618.0 126.031609 4939.0 132.044159 21821.0 134.059875 3247451.0 134.095978 70279.0 152.070984 5779.0 155.070435 5389.0 162.091095 3095560.0 164.070343 17802.0 165.054382 2101537.0 192.101273 8378.0 194.743927 4241.0 254.116196 4644.0 285.136414 15543.0 298.818878 4108.0 300.15863 9237620.0 301.50473 5511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103812 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)c1ccc(OC)c(OC)c1)c1ccccc1C INCHI=InChI=1S/C18H21NO3/c1-5-19(15-9-7-6-8-13(15)2)18(20)14-10-11-16(21-3)17(12-14)22-4/h6-12H,5H2,1-4H3 INCHIAUX=FQTHQCIXDOKIDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103812 SCANS=1378 85.758507 3031.0 86.338913 2846.0 91.054512 6741.0 103.971298 2746.0 117.418091 2778.0 119.049072 716137.0 120.052399 426815.0 130.024063 2964.0 130.036697 2809.0 136.331284 2686.0 157.959732 3019.0 160.075455 12332.0 161.079529 3554.0 163.094604 3919.0 172.075409 27355.0 174.09111 116298.0 175.093796 11034.0 186.090866 84193.0 187.09874 1138417.0 188.106918 11825.0 203.112335 4021.0 209.67514 5590.0 278.838898 3091.0 305.133759 15130.0 307.116364 3774.0 322.138702 3070074.0 340.151184 37227.0 363.167267 128180.0 459.116425 3210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103813 PEPMASS=207.585 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(6-methylbenzothiazol-2-yl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5ccccc5C4)cc3)sc2c1 INCHI=InChI=1S/C25H23N3OS/c1-17-6-11-22-23(14-17)30-25(27-22)19-7-9-21(10-8-19)26-24(29)16-28-13-12-18-4-2-3-5-20(18)15-28/h2-11,14H,12-13,15-16H2,1H3,(H,26,29) INCHIAUX=APXDTKKZIFBNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103813 SCANS=1379 77.039017 3909.0 79.05452 22464.0 84.959846 117226.0 86.873466 3717.0 91.054321 115206.0 92.375061 4873.0 102.970306 16880.0 103.05442 12714.0 104.283623 5285.0 104.291382 4017.0 105.069839 1331406.0 106.072868 50040.0 115.054161 36137.0 115.964394 3836.0 116.061974 115689.0 117.069817 405773.0 118.064972 57543.0 118.073463 9120.0 119.085457 630365.0 120.088783 25891.0 123.026321 8461.0 125.986153 50881.0 127.043022 44272.0 129.069717 172615.0 129.080154 7837.0 130.064255 26986.0 131.072845 356392.0 132.080887 57918.0 133.088501 1322482.0 134.091995 65782.0 143.996765 54932.0 144.080734 141442.0 145.087555 5286.0 146.096313 3502266.0 147.100037 166410.0 155.553909 1750182.0 156.05545 162807.0 157.971848 4703.0 167.012466 6493.0 176.067688 17931.0 179.074615 90629.0 179.574738 7294.0 184.968765 17654.0 194.213257 3754.0 200.073578 15732.0 206.812042 3927.0 207.079453 31979.0 207.585175 4690764.0 208.086639 779120.0 208.361862 4970.0 221.313583 4377.0 226.054459 3902.0 239.075836 167014.0 240.071091 167311.0 240.111618 4783.0 241.078949 5177339.0 242.082397 404418.0 251.063461 59976.0 253.078903 780377.0 254.081924 73429.0 267.058167 270174.0 267.091278 8760.0 268.060516 21486.0 268.09021 8100.0 269.073761 654910.0 270.076599 44725.0 274.356476 3779.0 279.056976 6504.0 281.073669 1155897.0 282.077087 110293.0 282.110229 6820.0 283.089203 4289.0 293.493927 5139.0 296.084198 178898.0 297.087067 18563.0 298.100128 131021.0 299.102661 7927.0 303.933167 3752.0 310.100037 820182.0 311.102722 90646.0 334.947174 3940.0 357.140717 54784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103814 PEPMASS=414.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(6-methylbenzothiazol-2-yl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5ccccc5C4)cc3)sc2c1 INCHI=InChI=1S/C25H23N3OS/c1-17-6-11-22-23(14-17)30-25(27-22)19-7-9-21(10-8-19)26-24(29)16-28-13-12-18-4-2-3-5-20(18)15-28/h2-11,14H,12-13,15-16H2,1H3,(H,26,29) INCHIAUX=APXDTKKZIFBNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103814 SCANS=1380 57.50296 4449.0 62.81675 3980.0 91.054253 39749.0 105.069923 59988.0 115.053993 10542.0 115.537453 4660.0 117.069717 170640.0 118.651337 4675.0 119.085388 150877.0 129.069473 42115.0 130.064713 17747.0 131.073059 99919.0 144.080963 76377.0 145.087494 5657.0 145.640305 10200.0 146.096283 16008602.0 146.55452 8666.0 157.971603 5773.0 229.300232 4518.0 241.078644 88750.0 253.079071 63786.0 267.059052 45044.0 267.0896 4475.0 310.100311 61663.0 333.748047 4065.0 411.98764 7270.0 413.154327 6105.0 414.162506 13649805.0 416.354584 8524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103815 PEPMASS=412.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(6-methylbenzothiazol-2-yl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5ccccc5C4)cc3)sc2c1 INCHI=InChI=1S/C25H23N3OS/c1-17-6-11-22-23(14-17)30-25(27-22)19-7-9-21(10-8-19)26-24(29)16-28-13-12-18-4-2-3-5-20(18)15-28/h2-11,14H,12-13,15-16H2,1H3,(H,26,29) INCHIAUX=APXDTKKZIFBNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103815 SCANS=1381 56.232319 2457.0 60.704708 2759.0 64.299309 2254.0 73.95636 3033.0 82.405853 4786.0 83.300369 2790.0 92.383858 3131.0 104.290298 2738.0 118.664787 3336.0 130.06633 5749.0 146.098068 5035.0 167.831635 2494.0 208.414185 11808.0 239.064713 427886.0 279.059662 11940.0 412.148621 835137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103816 PEPMASS=448.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(6-methylbenzothiazol-2-yl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5ccccc5C4)cc3)sc2c1 INCHI=InChI=1S/C25H23N3OS/c1-17-6-11-22-23(14-17)30-25(27-22)19-7-9-21(10-8-19)26-24(29)16-28-13-12-18-4-2-3-5-20(18)15-28/h2-11,14H,12-13,15-16H2,1H3,(H,26,29) INCHIAUX=APXDTKKZIFBNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103816 SCANS=1382 51.4884 2641.0 61.98798 3490.0 64.820999 2696.0 92.383759 2563.0 103.976891 5309.0 111.160728 2258.0 113.005547 2335.0 146.556427 2629.0 146.96077 2395.0 147.799561 2690.0 157.972427 2545.0 174.955734 2613.0 184.640076 2275.0 239.06485 3613.0 384.255859 2680.0 412.149597 10282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103817 PEPMASS=543.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-({[(2-chlorophenyl)methyl]benzylamino}[1-(2-methoxyethyl)(1,2,3,4-tetraazol- 5-yl)]methyl)-6-ethylhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1 INCHI=InChI=1S/C30H31ClN6O2/c1-3-21-13-14-27-24(17-21)18-25(30(38)32-27)28(29-33-34-35-37(29)15-16-39-2)36(19-22-9-5-4-6-10-22)20-23-11-7-8-12-26(23)31/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,32,38) INCHIAUX=DGKINAKEQFDZFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103817 SCANS=1383 59.049679 61161.0 64.426132 3305.0 65.039001 9420.0 71.560417 3553.0 72.044968 27505.0 82.394814 5251.0 91.054451 1431048.0 92.377968 4984.0 104.276817 4051.0 111.055298 37772.0 125.015297 513665.0 158.060562 45618.0 158.096573 107232.0 158.448196 4402.0 160.075256 5115.0 171.091736 39850.0 174.091309 59564.0 179.08548 110595.0 180.093246 25945.0 183.067551 5315.0 186.09137 3584894.0 187.09993 4830.0 198.091568 51768.0 199.086349 42241.0 201.102325 26186.0 211.086349 62237.0 212.093948 8758.0 213.080414 8501.0 213.102173 140042.0 215.062195 202949.0 219.123535 14932.0 220.635513 5497.0 223.073761 8411.0 224.082367 6964.0 224.117874 8093.0 225.102722 42593.0 226.09642 42209.0 227.117615 65877.0 230.072983 163356.0 232.087601 9178.0 239.105225 25792.0 240.112961 40665.0 241.121323 6665.0 246.12796 30228.0 252.113113 92066.0 253.120163 7120.0 254.128342 50504.0 264.138275 82293.0 269.116455 36131.0 276.137756 66547.0 284.138916 148098.0 289.134308 9899.0 298.100464 52149.0 310.098755 7821.0 312.145111 824165.0 325.109253 24804.0 327.313751 4460.0 365.164124 4457.0 412.975647 6063.0 415.156921 7872754.0 543.227051 2453871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103818 PEPMASS=541.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-({[(2-chlorophenyl)methyl]benzylamino}[1-(2-methoxyethyl)(1,2,3,4-tetraazol- 5-yl)]methyl)-6-ethylhydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1 INCHI=InChI=1S/C30H31ClN6O2/c1-3-21-13-14-27-24(17-21)18-25(30(38)32-27)28(29-33-34-35-37(29)15-16-39-2)36(19-22-9-5-4-6-10-22)20-23-11-7-8-12-26(23)31/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,32,38) INCHIAUX=DGKINAKEQFDZFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103818 SCANS=1384 83.036301 2938.0 99.056503 355481.0 125.016159 36874.0 145.031219 3245.0 164.837173 3245.0 182.049728 2892.0 197.07222 345259.0 210.080307 12955.0 211.087708 4880.0 230.848465 3502.0 268.866943 3528.0 269.129333 4177.0 278.103912 6056.0 287.119324 16303.0 311.138641 17631.0 312.14743 15903.0 313.125763 3784.0 314.13028 6453.0 322.086914 4891.0 325.141998 606613.0 372.170807 35844.0 387.18103 16012.0 396.760315 2926.0 404.84668 3478.0 413.140045 31423.0 415.188751 110227.0 416.197174 19762.0 416.976501 31501.0 436.982269 30274.0 449.150543 6131.0 450.223877 2952.0 454.973145 3709.0 456.987213 6788.0 480.979645 3516.0 500.976013 5501.0 520.978149 18861.0 540.978638 82760.0 541.212891 1420019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103819 PEPMASS=565.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-({[(2-chlorophenyl)methyl]benzylamino}[1-(2-methoxyethyl)(1,2,3,4-tetraazol- 5-yl)]methyl)-6-ethylhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1 INCHI=InChI=1S/C30H31ClN6O2/c1-3-21-13-14-27-24(17-21)18-25(30(38)32-27)28(29-33-34-35-37(29)15-16-39-2)36(19-22-9-5-4-6-10-22)20-23-11-7-8-12-26(23)31/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,32,38) INCHIAUX=DGKINAKEQFDZFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103819 SCANS=1385 65.038986 3432.0 91.054497 224938.0 101.586311 3763.0 118.651443 3770.0 118.681381 3585.0 125.015251 74253.0 158.097626 4408.0 179.085693 20139.0 186.072113 8534.0 186.091446 402610.0 208.073441 1044947.0 208.618393 3946.0 208.638977 7979.0 209.081268 4068.0 215.062744 22539.0 221.068848 101534.0 227.11795 7156.0 230.072983 24082.0 234.076492 60855.0 235.083405 14288.0 246.128479 5747.0 249.100266 8086.0 261.087402 4354.0 264.138397 13618.0 276.105164 4249.0 276.137909 3792.0 292.105408 17335.0 293.126038 78805.0 298.096771 4227.0 306.121857 5032.0 310.176941 3302.0 313.130249 59264.0 320.110931 19259.0 334.127136 292757.0 335.145844 42527.0 336.144623 5787.0 347.092041 52322.0 353.135895 4452.0 367.153107 7835.0 379.178589 5080.0 411.173401 5985.0 415.157257 104084.0 437.139435 230741.0 537.202515 50028.0 565.209229 4639170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103820 PEPMASS=1083.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-({[(2-chlorophenyl)methyl]benzylamino}[1-(2-methoxyethyl)(1,2,3,4-tetraazol- 5-yl)]methyl)-6-ethylhydroquinolin-2-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1 INCHI=InChI=1S/C30H31ClN6O2/c1-3-21-13-14-27-24(17-21)18-25(30(38)32-27)28(29-33-34-35-37(29)15-16-39-2)36(19-22-9-5-4-6-10-22)20-23-11-7-8-12-26(23)31/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,32,38) INCHIAUX=DGKINAKEQFDZFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103820 SCANS=1386 82.408691 5072.0 92.387154 5633.0 95.327423 5130.0 99.056396 148051.0 104.295479 6432.0 104.820671 4482.0 107.309013 5314.0 118.192398 4476.0 125.016907 5757.0 132.341156 4693.0 146.696747 4827.0 153.68483 4473.0 158.418503 4731.0 197.072113 150417.0 325.141815 197577.0 372.173157 6538.0 378.286072 5277.0 413.141235 9457.0 415.187073 39498.0 464.774628 4828.0 503.559692 4707.0 541.21283 853063.0 545.773071 4695.0 573.511841 4874.0 1058.004883 5972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103821 PEPMASS=285.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(3-methylphenyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)c1 INCHI=InChI=1S/C17H13ClO2/c1-10-4-3-5-12(6-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=MQZYTRJSQSLIDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103821 SCANS=1387 82.405273 3596.0 99.796379 2798.0 117.069412 13171.0 119.048866 4033.0 143.049316 11478.0 169.005371 33546.0 185.40799 3620.0 187.015625 6706.0 193.10025 3404.0 221.095337 4754.0 222.102997 16482.0 240.231445 6519.0 249.091248 45104.0 250.098251 43903.0 261.894989 13768.0 270.042633 17698.0 283.825745 6463.0 284.05957 6245.0 285.067474 8760558.0 286.31781 6429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103822 PEPMASS=569.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(3-methylphenyl)chromen-4-one CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)c1 INCHI=InChI=1S/C17H13ClO2/c1-10-4-3-5-12(6-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=MQZYTRJSQSLIDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103822 SCANS=1388 52.112129 2774.0 59.955891 3013.0 60.105728 2925.0 69.977386 2961.0 92.394188 2864.0 97.393829 3181.0 133.05452 3091.0 143.560074 3048.0 144.478607 2851.0 149.133881 2713.0 169.005524 2791.0 172.543228 3526.0 185.432465 3450.0 250.100388 2870.0 285.067596 2399709.0 286.321075 4067.0 303.188812 11458.0 303.224548 5762.0 569.125732 33334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103823 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karanjin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103823 SCANS=1389 60.529018 4093.0 82.388283 4944.0 84.960167 7158.0 87.162804 3299.0 105.033531 68020.0 108.645233 4075.0 117.246841 3680.0 145.028687 7797.0 160.017197 5382.0 194.072601 28093.0 221.059357 30469.0 222.066467 6843.0 249.053604 17619.0 250.062317 184934.0 277.049133 980287.0 278.057068 3408176.0 279.263214 3844.0 291.786804 20215.0 292.070312 20042.0 293.080444 13526273.0 294.384491 21560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103824 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karanjin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103824 SCANS=1390 50.251888 3196.0 92.36496 3899.0 105.033363 31975.0 112.800041 2963.0 136.192551 4000.0 221.05928 5363.0 232.926285 5925.0 237.08905 5629.0 250.062576 66265.0 277.022491 6711.0 277.048859 339278.0 278.056915 2114717.0 291.792633 17704.0 292.070892 13042.0 293.080322 11858083.0 293.206421 635211.0 294.376648 15997.0 407.691284 3848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103825 PEPMASS=315.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karanjin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103825 SCANS=1391 66.186691 3344.0 82.394012 4668.0 92.366814 4417.0 104.275917 4404.0 128.60965 3437.0 152.301132 3911.0 164.638535 3640.0 192.145645 4114.0 211.404388 5804.0 300.038513 87339.0 313.622528 5215.0 314.052917 19413.0 315.062378 10779939.0 316.511566 6295.0 333.072693 115318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103826 PEPMASS=315.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karanjin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103826 SCANS=1392 58.58128 2590.0 68.789337 2719.0 77.525887 2673.0 92.369301 5609.0 92.695961 3022.0 118.643677 3975.0 130.986542 2679.0 196.936462 3266.0 273.926117 3542.0 280.919769 3694.0 300.037933 41790.0 315.062317 5184410.0 333.073486 49024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103827 PEPMASS=376.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(N=c2nc(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-10-8-13(9-11-15)19-24-18-7-2-1-6-17(18)20(25-19)23-16-5-3-4-14(12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=QEFZMXIGKOAQCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103827 SCANS=1393 73.960533 3333.0 83.324127 3025.0 85.036583 2717.0 104.861794 2678.0 136.226837 4305.0 154.743668 3267.0 193.075882 2808.0 211.271423 3200.0 214.041824 11676.0 221.070786 5201.0 239.036972 154269.0 264.076385 27359.0 285.026978 3825.0 330.078674 77641.0 332.094391 23533.0 358.075531 44612.0 374.204254 11199.0 376.084381 6445784.0 377.979279 10711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103828 PEPMASS=374.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(N=c2nc(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-10-8-13(9-11-15)19-24-18-7-2-1-6-17(18)20(25-19)23-16-5-3-4-14(12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=QEFZMXIGKOAQCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103828 SCANS=1394 59.609829 2615.0 60.550499 2656.0 73.583939 2814.0 73.969032 3525.0 75.857231 2546.0 78.927299 2834.0 84.413582 3292.0 87.852699 2885.0 92.39756 3430.0 94.987244 2901.0 102.827812 2814.0 104.304909 4422.0 123.748642 2901.0 158.008316 3221.0 161.186279 2932.0 193.076324 14800.0 218.071884 3860.0 254.049149 1113474.0 255.03302 3879.0 294.103607 4284.0 328.065094 40042.0 328.954803 5361.0 330.080353 770333.0 360.05368 2937.0 372.183899 5034.0 374.070282 3095293.0 390.372833 3058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103829 PEPMASS=749.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(N=c2nc(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-10-8-13(9-11-15)19-24-18-7-2-1-6-17(18)20(25-19)23-16-5-3-4-14(12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=QEFZMXIGKOAQCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103829 SCANS=1395 92.394592 4014.0 104.303841 3920.0 130.867432 3618.0 174.778412 3687.0 195.188843 3410.0 208.229904 17246.0 218.481415 3661.0 254.049225 217893.0 330.046936 5055.0 330.080383 196815.0 374.070343 1495686.0 426.817749 3642.0 607.655579 3389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103830 PEPMASS=375.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(N=c2nc(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-10-8-13(9-11-15)19-24-18-7-2-1-6-17(18)20(25-19)23-16-5-3-4-14(12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=QEFZMXIGKOAQCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103830 SCANS=1396 63.116421 2310.0 73.953377 2407.0 82.397659 2228.0 104.290359 2931.0 118.658974 2899.0 135.463257 2204.0 136.214355 2591.0 151.00563 2369.0 239.454346 2620.0 375.172638 4551.0 375.21817 4771.0 376.083923 195124.0 521.168579 2680.0 617.941772 2347.0 646.929932 2322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103831 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-phenylpiperazinyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C19H22N2O3/c1-23-17-9-8-15(14-18(17)24-2)19(22)21-12-10-20(11-13-21)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3 INCHIAUX=HQTYYYRTQCRYNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103831 SCANS=1397 53.039181 4251.0 68.997459 3924.0 79.018211 4504.0 79.05442 21937.0 92.363609 5005.0 94.040779 11501.0 98.036491 3502.0 98.984077 54172.0 104.270523 3099.0 109.028351 13201.0 109.064781 12661.0 122.036324 21554.0 126.031082 25225.0 141.053696 4159.0 144.385971 3746.0 146.736755 3338.0 155.070221 18943.0 161.108215 23071.0 164.508499 6106.0 165.054443 8198246.0 165.602646 6816.0 165.617371 3736.0 174.991928 29251.0 250.999954 12657.0 299.890045 4318.0 303.84668 3922.0 327.169495 1019425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103832 PEPMASS=349.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-phenylpiperazinyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C19H22N2O3/c1-23-17-9-8-15(14-18(17)24-2)19(22)21-12-10-20(11-13-21)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3 INCHIAUX=HQTYYYRTQCRYNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103832 SCANS=1398 52.403339 2814.0 54.82132 2473.0 73.947456 2762.0 82.945236 3357.0 88.391441 2720.0 136.196045 3658.0 157.95929 3171.0 334.126434 3967.0 338.820343 2846.0 349.151703 3652889.0 350.843536 4524.0 367.162781 39138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103833 PEPMASS=329.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,2',4'-trimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O6/c1-21-10-5-7-14-13(8-10)16(19)17(20)18(24-14)12-6-4-11(22-2)9-15(12)23-3/h4-9,20H,1-3H3 INCHIAUX=LJVMNMMAZVWXPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103833 SCANS=1399 64.101807 2519.0 66.400391 2401.0 92.055298 2738.0 95.113922 2864.0 98.984253 60706.0 103.983109 2856.0 104.280823 2406.0 135.044357 37833.0 137.05986 178918.0 139.658585 2781.0 151.039062 77357.0 151.075729 4899.0 163.039124 74258.0 164.046768 4056.0 165.05484 51003.0 174.667068 2507.0 174.992203 16771.0 176.988998 4768.0 181.050247 4958.0 193.798233 2569.0 241.085236 12368.0 245.116852 12191.0 251.002975 3360.0 252.997208 4338.0 257.107941 3415.0 269.081177 26695.0 273.111755 95720.0 283.094574 2939.0 285.075623 27133.0 286.082916 4562.0 297.075592 65480.0 300.098969 38243.0 301.103607 3605.0 314.077911 47992.0 329.101715 2199195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103834 PEPMASS=351.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,2',4'-trimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O6/c1-21-10-5-7-14-13(8-10)16(19)17(20)18(24-14)12-6-4-11(22-2)9-15(12)23-3/h4-9,20H,1-3H3 INCHIAUX=LJVMNMMAZVWXPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103834 SCANS=1400 92.36969 31827.0 118.640266 21304.0 143.954361 21642.0 159.88858 23334.0 166.853104 22466.0 210.116623 31407.0 336.060822 245346.0 349.387817 23430.0 351.083649 65842872.0 352.788055 32229.0 369.095978 171858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103835 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-Methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O INCHI=InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=SUNCCQBNDWHMPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103835 SCANS=1401 65.038979 4720.0 68.997429 36545.0 73.948807 4699.0 91.054237 5703.0 92.372627 5087.0 95.012894 5537.0 98.984207 23213.0 103.054253 4433.0 105.033432 20660.0 111.043831 18216.0 115.054909 15625.0 117.069412 7023.0 118.647888 3732.0 119.049232 4495.0 136.2052 4330.0 137.023224 88371.0 141.070663 5019.0 143.049377 6777.0 147.04393 5619.0 149.642105 4118.0 155.033859 81205.0 155.086395 5584.0 165.070267 7108.0 167.085587 15534.0 169.102341 4505.0 179.085449 19229.0 182.070953 4991.0 183.079742 7849.0 185.095398 15329.0 194.07341 24626.0 197.095306 28048.0 210.067596 6197.0 225.091263 16838.0 236.085617 7526.0 251.07048 18326.0 252.045364 34265.0 252.077316 18214.0 253.085693 21801528.0 254.137146 35360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103836 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-Methylflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O INCHI=InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=SUNCCQBNDWHMPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103836 SCANS=1402 79.822868 3079.0 91.019623 3318.0 104.285873 4308.0 109.029663 5606.0 111.319908 3276.0 112.985779 4615.0 114.989517 4232.0 118.651413 4064.0 135.008987 5016.0 179.10817 24975.0 207.082245 4125.0 207.102875 57499.0 208.053009 5341.0 250.062057 5452.0 251.071503 12688196.0 386.704041 3598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103837 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-Methylflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O INCHI=InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=SUNCCQBNDWHMPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103837 SCANS=1403 57.79303 2082.0 62.707211 1881.0 74.600449 2111.0 84.959579 2599.0 92.370483 3097.0 104.278542 2130.0 118.83532 2269.0 125.12796 2324.0 150.969101 2670.0 159.064697 2932.0 275.067688 594235.0 275.160583 16048.0 275.278595 4832.0 293.078369 25958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103838 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-Methylflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O INCHI=InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=SUNCCQBNDWHMPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103838 SCANS=1404 64.522636 2274.0 66.486267 2362.0 73.946571 3992.0 92.371696 2950.0 100.616096 2494.0 133.366562 2746.0 174.956024 5591.0 209.928543 2945.0 209.946976 3361.0 251.071213 168207.0 304.914551 3440.0 337.977905 2627.0 434.870392 6209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103839 PEPMASS=289.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)benzo[f]chromen-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11,20H INCHIAUX=AUDZFDILQOXUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103839 SCANS=1405 58.950039 3681.0 90.976707 39011.0 103.05423 4358.0 115.053864 27894.0 118.425797 3108.0 118.653427 4508.0 119.049057 87475.0 119.238457 3655.0 121.028412 14453.0 127.045029 3852.0 127.055473 6478.0 131.934631 4564.0 143.04892 39045.0 145.02829 153434.0 168.105896 3829.0 171.0439 186930.0 189.054352 143358.0 202.078629 4842.0 203.083649 7172.0 205.100723 16412.0 215.084763 25928.0 219.077942 4898.0 220.934021 27194.0 233.095215 75339.0 261.090912 18872.0 271.075378 7707.0 272.08493 4485.0 288.077393 27348.0 289.085297 21648656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103840 PEPMASS=287.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)benzo[f]chromen-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11,20H INCHIAUX=AUDZFDILQOXUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103840 SCANS=1406 53.50882 4556.0 53.511608 4227.0 53.756489 7245.0 54.800831 4058.0 60.787151 4237.0 67.983543 4539.0 92.390266 7017.0 93.034439 11792.0 117.034653 6866424.0 129.890213 5126.0 167.050385 5419565.0 209.767471 7025.0 209.789383 7415.0 243.081284 112079.0 245.060944 7288.0 259.076721 105384.0 268.904846 9390.0 269.059906 92672.0 285.818268 9740.0 286.06604 43666.0 287.071533 35088612.0 288.332947 9913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103841 PEPMASS=311.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)benzo[f]chromen-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11,20H INCHIAUX=AUDZFDILQOXUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103841 SCANS=1407 52.53614 1955.0 71.463753 2473.0 92.37635 2344.0 96.769203 2276.0 104.284157 2758.0 118.652443 3210.0 121.939697 2413.0 162.878174 2753.0 262.951294 2409.0 274.797882 2486.0 275.915405 2501.0 293.176178 2643.0 311.067169 783009.0 311.218262 15886.0 329.078156 39713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103842 PEPMASS=575.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)benzo[f]chromen-1-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11,20H INCHIAUX=AUDZFDILQOXUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103842 SCANS=1408 85.358803 2715.0 104.295128 2827.0 117.03595 2900.0 138.867386 2720.0 157.980377 2974.0 167.05043 3278.0 195.723038 2812.0 215.314438 3208.0 287.07135 65544.0 311.928986 2470.0 508.184204 3094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103843 PEPMASS=384.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDRASTINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 INCHI=InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=JZUTXVTYJDCMDU-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103843 SCANS=1409 53.329208 3955.0 58.850368 4142.0 59.849091 3931.0 65.093338 4240.0 91.054123 16204.0 119.048912 25035.0 120.721603 4128.0 131.049255 8459.0 135.04393 25099.0 137.060379 17438.0 143.047958 5867.0 149.05957 348000.0 151.07518 5420.0 159.0439 32756.0 160.05191 22652.0 161.059326 21643.0 165.054733 25732.0 174.055038 5663.0 175.038574 22731.0 175.075226 19620.0 176.05307 9682.0 176.070328 283217.0 177.054077 8142.0 187.039017 6753.0 188.070206 75684.0 189.078354 192632.0 190.086044 4206359.0 191.073639 9008.0 191.093903 87402.0 193.049377 114811.0 195.064682 10125.0 206.080704 46545.0 207.082062 7743.0 209.096069 23207.0 222.06752 9915.0 224.083969 4593.0 233.058975 7628.0 234.067383 17849.0 235.073563 35705.0 237.090179 55808.0 239.10585 44420.0 247.07518 30951.0 248.087219 8367.0 249.055603 8255.0 249.090271 25744.0 250.06192 64560.0 251.070587 25914.0 251.105362 10270.0 252.077744 19466.0 255.097855 6991.0 260.046814 7561.0 262.062683 23632.0 263.042786 4621.0 263.069244 48205.0 264.078247 20567.0 265.085236 460191.0 266.09433 56114.0 267.067688 7740.0 267.100372 79936.0 274.063293 7872.0 275.069122 60889.0 276.078278 10235.0 277.050171 40473.0 277.08548 113718.0 278.056732 94078.0 278.093445 41153.0 279.065002 79689.0 279.101532 28463.0 280.072845 127308.0 281.080536 8729.0 282.088135 172509.0 283.096832 27127.0 290.056976 27679.0 291.064514 164737.0 291.099121 5415.0 292.072296 368781.0 293.080139 2023848.0 294.088287 193174.0 294.125458 9415.0 295.095703 652700.0 297.077423 13331.0 297.110809 161172.0 302.056396 122922.0 304.070709 155015.0 304.104279 6124.0 305.043549 27448.0 305.078461 142158.0 306.087677 22096.0 307.063965 37198.0 307.096619 35930.0 308.066956 285212.0 308.100586 16708.0 309.111206 41757.0 310.082367 22394.0 311.090363 32401.0 313.104645 10521.0 319.061615 10553.0 319.096069 53472.0 320.067108 348902.0 321.076202 17379.0 322.080353 206020.0 323.090729 5181787.0 325.10498 86023.0 332.088318 18140.0 333.098816 16510.0 335.090515 703184.0 336.085968 36102.0 336.124512 8901.0 337.105682 34634.0 338.077881 25315.0 338.139099 22387.0 341.101227 128335.0 348.122101 61790.0 351.111542 44845.0 353.101288 115367.0 366.133698 159626.0 382.205353 22924.0 384.143433 19010140.0 386.096802 23555.0 390.428772 6135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103844 PEPMASS=384.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDRASTINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 INCHI=InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=JZUTXVTYJDCMDU-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103844 SCANS=1410 91.054161 10064.0 92.378853 5003.0 104.289833 3947.0 119.049171 25752.0 122.262306 3830.0 129.300552 4109.0 131.049149 5915.0 135.043762 16713.0 137.060715 5382.0 149.05954 280876.0 159.043106 30634.0 160.051727 15699.0 161.059494 8222.0 165.054123 19431.0 174.055817 6850.0 175.038589 17076.0 175.075836 8976.0 176.070221 215884.0 178.130249 4093.0 187.038498 9737.0 188.070129 71167.0 189.078079 139996.0 190.085907 3444731.0 191.094238 57004.0 193.048996 82170.0 203.06987 5866.0 206.080475 40727.0 207.081314 5342.0 209.096008 17555.0 222.067642 9481.0 225.776276 4842.0 233.059677 5957.0 234.06871 8816.0 235.074997 27892.0 236.083832 5486.0 237.089844 44263.0 239.106308 40618.0 247.075272 28149.0 248.085587 7173.0 249.091187 10108.0 250.061874 55721.0 251.069458 21205.0 251.105453 7631.0 252.077454 16051.0 255.099197 5741.0 260.048157 7347.0 262.061249 18875.0 263.068939 36304.0 264.078857 18440.0 265.085205 386744.0 266.093262 51066.0 267.070068 7784.0 267.100311 57534.0 274.061432 6784.0 275.06958 49143.0 276.074158 6251.0 277.049591 26044.0 277.08548 94092.0 278.057098 76901.0 278.093353 41332.0 279.064697 67256.0 279.099762 15646.0 280.072815 113961.0 281.081757 17170.0 282.087799 135111.0 283.096191 27123.0 290.056976 9920.0 291.064148 117591.0 292.044556 5322.0 292.072021 314780.0 293.079987 1700487.0 294.087738 157048.0 295.095581 512530.0 297.075073 10081.0 297.110718 143924.0 302.055725 114816.0 304.070435 125593.0 304.10498 6104.0 305.043579 27658.0 305.080475 123016.0 306.087311 20381.0 307.058746 26070.0 307.096252 35137.0 308.0672 241666.0 308.100983 17610.0 309.111816 27531.0 310.081604 21679.0 311.089539 34793.0 313.103912 17398.0 319.06131 5923.0 319.094971 50674.0 320.066833 276964.0 321.077545 16343.0 322.080658 168129.0 323.090576 4177073.0 325.10556 69381.0 332.090637 7481.0 333.1008 8457.0 335.090363 548228.0 336.084717 34780.0 336.125061 6251.0 337.105164 30653.0 338.075562 5141.0 338.139801 8210.0 341.101532 110943.0 348.121918 51762.0 350.10202 6248.0 351.111267 42355.0 353.101349 85001.0 366.133484 122574.0 369.12381 6030.0 382.149261 5828.0 382.205841 17215.0 384.143158 15757366.0 386.099426 14752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103845 PEPMASS=406.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDRASTINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 INCHI=InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=JZUTXVTYJDCMDU-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103845 SCANS=1411 64.924347 3602.0 82.399811 4507.0 160.876907 3124.0 175.062485 4529.0 189.391861 4098.0 189.410767 5259.0 190.085983 7632859.0 209.118256 8006.0 212.067856 34567.0 216.039017 39395.0 217.046799 176177.0 230.07814 25442.0 302.079651 13893.0 346.067657 58407.0 361.092255 40434.0 376.114685 612874.0 388.114044 5597.0 404.019531 4159.0 406.125214 4593216.0 424.140381 4653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103846 PEPMASS=406.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDRASTINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 INCHI=InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=JZUTXVTYJDCMDU-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103846 SCANS=1412 101.010422 2958.0 102.564102 2735.0 124.818611 3021.0 140.298477 2964.0 190.085938 2886154.0 208.440903 12533.0 212.066925 11303.0 216.039124 19252.0 217.046936 66526.0 230.076569 5270.0 346.067535 14933.0 361.091034 18839.0 376.114594 236607.0 406.125092 1722506.0 424.138916 4261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103847 PEPMASS=382.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline-7-carbaldehyde CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C=O)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C22H23NO5/c1-23-7-6-12-8-18(27-4)22(28-5)20-14-10-17(26-3)16(25-2)9-13(14)15(11-24)21(23)19(12)20/h8-11H,6-7H2,1-5H3 INCHIAUX=IXHDNZKSQDEGGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103847 SCANS=1413 80.766777 3426.0 97.110237 3640.0 123.931297 3410.0 136.189392 4465.0 136.382095 4164.0 264.102051 7439.0 265.108032 34254.0 280.099365 5818.0 280.13092 13870.0 292.096497 22083.0 293.104675 63956.0 295.125885 47652.0 296.092072 7373.0 296.127014 53230.0 297.111206 5532.0 306.11441 28398.0 307.119812 16619.0 308.091095 10887.0 308.127655 250567.0 309.100128 34800.0 310.143677 7757.0 311.126465 23093.0 312.133728 20295.0 319.118256 8646.0 320.089539 8442.0 321.098785 57552.0 322.111847 8727.0 322.142639 50177.0 323.11377 56639.0 323.151306 401283.0 324.122528 372117.0 334.141998 72670.0 336.122406 325385.0 337.093567 33663.0 337.134918 6031.0 338.13797 214209.0 339.146332 228937.0 348.799591 4011.0 349.130859 5718.0 350.138824 21538.0 351.145966 706549.0 352.117218 2373840.0 353.161469 169972.0 354.171173 189169.0 363.136444 4460.0 365.158142 32748.0 366.130005 30546.0 367.140778 2639752.0 380.151154 5932.0 380.238831 11941.0 382.164337 12254256.0 384.105286 5788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103848 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline-7-carbaldehyde CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C=O)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C22H23NO5/c1-23-7-6-12-8-18(27-4)22(28-5)20-14-10-17(26-3)16(25-2)9-13(14)15(11-24)21(23)19(12)20/h8-11H,6-7H2,1-5H3 INCHIAUX=IXHDNZKSQDEGGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103848 SCANS=1414 66.731201 3556.0 87.736549 2899.0 88.905724 3285.0 104.26693 3461.0 118.047409 2983.0 122.837593 3016.0 188.531204 3270.0 188.549744 3908.0 220.602859 3160.0 374.097382 8877.0 389.122192 56377.0 402.055023 11961.0 404.146667 7181353.0 406.252014 14474.0 406.312073 5008.0 422.156372 161182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103849 PEPMASS=307.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="12-ethylidene-14-methyl-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octa deca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(C)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3+ INCHIAUX=ZEMNDQUOMWGCAZ-QLKAYGNNSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103849 SCANS=1415 55.054581 11025.0 55.679291 4480.0 56.04987 49348.0 58.06554 391781.0 59.7099 4590.0 61.7644 4341.0 63.84853 4593.0 67.054626 17748.0 69.070023 29294.0 70.06543 533373.0 72.044456 7431.0 72.080963 10267.0 73.935509 4637.0 76.800827 22222.0 78.49485 4368.0 79.054482 8062.0 81.069939 48431.0 82.065323 163521.0 83.049217 6345.0 84.080772 56776.0 86.060097 5523.0 91.054291 11767.0 92.35347 4982.0 93.069817 38229.0 93.0755 4808.0 94.065071 37743.0 95.085403 11066.0 96.080452 22162.0 98.059769 6108.0 98.096283 5673.0 100.421577 5261.0 105.069771 37149.0 106.064987 6538.0 107.085358 22618.0 108.080009 35470.0 109.064873 8465.0 110.096184 49797.0 112.111954 303197.0 117.069649 7045.0 118.064949 10281.0 118.620422 5458.0 119.085159 9742.0 120.080544 8208.0 122.060867 4956.0 122.096237 74938.0 123.104088 20565.0 124.112167 42894.0 129.070053 7171.0 130.054565 8383.0 130.065018 177461.0 131.072266 6894.0 131.084595 10538.0 132.080597 24858.0 133.065369 39708.0 134.095932 26284.0 135.08046 7988.0 136.075897 5907.0 136.112076 132999.0 138.091415 7200.0 143.073608 7023.0 144.080444 179169.0 146.096771 5342.0 148.075851 6801.0 148.112122 62053.0 150.127014 11029.0 153.036469 5736.0 154.065048 12513.0 156.080872 81803.0 158.059952 20336.0 158.095963 37210.0 162.091095 23139.0 162.126862 12006.0 164.105835 42420.0 167.072418 121964.0 167.087082 7488.0 168.080536 724171.0 169.073318 6317.0 170.059067 36188.0 170.096451 43428.0 171.09169 7348.0 172.075943 42671.0 173.108032 5978.0 176.106598 143860.0 178.121338 10765.0 180.080551 482048.0 181.087708 39362.0 182.059875 32186.0 182.09639 54926.0 183.069351 22291.0 183.091385 523216.0 184.075073 73386.0 184.097992 25133.0 185.085358 7238.0 185.107162 123347.0 186.090408 26245.0 191.072418 33573.0 192.081604 61667.0 193.088928 9804.0 194.062897 6426.0 194.096237 178481.0 195.069351 7570.0 195.090057 9404.0 196.075089 118783.0 196.097916 85630.0 196.11261 79559.0 197.085876 10493.0 197.1073 71120.0 198.090439 35577.0 198.114319 75044.0 199.122162 7216.0 204.080276 27738.0 205.08696 57277.0 206.096359 136880.0 207.104401 66678.0 208.078659 44694.0 208.111694 189910.0 209.085861 9784.0 209.106659 52186.0 210.091461 30264.0 210.126846 27683.0 211.120987 40035.0 212.10936 7824.0 213.1008 51222.0 217.088715 64510.0 218.097 61908.0 219.10376 149972.0 220.111938 718306.0 221.082504 18553.0 221.105789 25792.0 221.124161 36453.0 222.089661 59843.0 222.127731 831744.0 223.084076 9127.0 223.122787 86863.0 224.093643 39913.0 224.145599 9511.0 225.100739 37958.0 226.108322 21435.0 231.105164 59856.0 232.111237 108170.0 233.121368 102983.0 234.092087 6970.0 234.127594 189576.0 235.097794 51216.0 235.124741 43943.0 236.107285 41735.0 236.142883 776582.0 237.140091 9995.0 238.120819 44208.0 238.161575 17412.0 243.103577 32895.0 246.127487 173503.0 247.09465 9078.0 247.125595 7195.0 248.109085 28944.0 248.14296 616531.0 249.111069 10745.0 249.139191 27340.0 250.12233 419877.0 250.154037 29958.0 251.12619 59733.0 251.154724 29085.0 252.139481 67268.0 253.132629 54508.0 258.128265 63844.0 259.12326 23565.0 260.134094 31011.0 261.111938 8283.0 261.138 47816.0 262.122406 27350.0 263.11795 11517.0 263.154266 35628.0 264.137421 453816.0 264.162354 22795.0 266.152313 22396.0 272.143494 29776.0 273.135986 8251.0 274.143677 44513.0 276.137543 102691.0 277.169464 25003.0 278.145111 19569.0 278.178741 138436.0 279.14917 28438.0 279.18457 331758.0 289.168732 210820.0 292.157928 9875.0 305.795929 42840.0 306.168549 11649.0 307.179779 39988020.0 308.573853 47794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103850 PEPMASS=307.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="12-ethylidene-14-methyl-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octa deca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(C)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3+ INCHIAUX=ZEMNDQUOMWGCAZ-QLKAYGNNSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103850 SCANS=1416 51.282349 3342.0 56.049961 6220.0 58.065559 74210.0 59.40255 3215.0 66.730904 3822.0 69.070091 3830.0 70.065369 105577.0 72.080963 4037.0 73.94091 4974.0 79.054382 3296.0 81.069878 5638.0 82.064987 31252.0 84.080856 8035.0 93.069656 4856.0 94.065193 5312.0 100.216248 3862.0 105.068893 4671.0 108.080276 4993.0 110.096138 5993.0 112.111847 55148.0 122.095787 17682.0 124.111717 7655.0 129.999435 3456.0 130.064987 44870.0 131.073608 3156.0 133.064606 6252.0 136.111664 34474.0 144.08046 47720.0 148.111725 18984.0 152.650833 3445.0 156.080856 16130.0 158.059952 4625.0 158.095749 4277.0 164.106979 6342.0 167.071442 23670.0 168.080521 173087.0 170.059525 7001.0 170.095627 5187.0 172.075653 4733.0 176.106552 33625.0 178.121948 3769.0 180.080582 102567.0 180.097137 6834.0 181.088058 7230.0 182.09642 11495.0 183.091187 127304.0 184.07515 17715.0 185.106842 22176.0 186.090897 4781.0 191.071732 5410.0 192.080109 14637.0 194.096176 31629.0 196.074951 23420.0 196.098389 21002.0 196.1138 14324.0 197.107742 12511.0 198.090836 6894.0 198.114136 18412.0 204.080612 4302.0 205.087616 7356.0 206.09729 34510.0 207.104202 14449.0 208.075424 15050.0 208.111893 35615.0 209.105896 6403.0 210.091873 4755.0 210.12944 4120.0 211.121902 12673.0 217.088852 6719.0 218.096924 13689.0 219.10405 31355.0 220.111694 174087.0 221.080627 4373.0 221.104965 5867.0 222.090088 9725.0 222.12767 188396.0 223.12294 21760.0 225.100952 5548.0 231.104111 13203.0 232.110367 25469.0 233.118576 19744.0 234.127182 44836.0 235.098068 16787.0 235.121643 10105.0 236.106583 6600.0 236.142761 189171.0 237.139084 5671.0 238.119263 4232.0 243.103699 4856.0 246.127274 42884.0 248.142914 147866.0 249.13916 6354.0 250.12178 101583.0 250.150742 4928.0 251.125839 16189.0 251.154404 6299.0 252.137741 21970.0 253.133469 4310.0 258.127197 14929.0 259.12204 5174.0 260.13205 5713.0 261.137817 13301.0 262.122253 4176.0 263.153992 4085.0 264.137238 130087.0 266.152618 4610.0 272.143127 4421.0 273.137329 3458.0 274.145477 5902.0 276.138 20397.0 278.178772 33869.0 279.151825 5431.0 279.184418 71948.0 289.167572 53767.0 305.796631 18869.0 307.179596 11489585.0 308.572052 14302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103851 PEPMASS=341.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="12-ethylidene-14-methyl-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octa deca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:102040" [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(C)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3+ INCHIAUX=ZEMNDQUOMWGCAZ-QLKAYGNNSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103851 SCANS=1417 52.56332 2334.0 69.63517 2052.0 73.935959 2974.0 92.356331 3017.0 104.26458 2618.0 130.012726 2160.0 157.934921 3206.0 223.098465 2950.0 262.891113 12489.0 291.150177 412561.0 340.864807 2598.0 341.142731 51169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103852 PEPMASS=341.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="12-ethylidene-14-methyl-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octa deca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:102040" [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(C)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3+ INCHIAUX=ZEMNDQUOMWGCAZ-QLKAYGNNSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103852 SCANS=1418 71.497627 1867.0 74.080772 2258.0 82.400841 2895.0 101.817627 2533.0 108.947701 2400.0 110.399246 2630.0 118.654007 2832.0 160.293549 2547.0 209.204391 4707.0 223.102539 3038.0 291.150208 179268.0 324.192932 2510.0 341.142761 29782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103853 PEPMASS=303.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-.beta.-naphthoflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1 INCHI=InChI=1S/C20H14O3/c1-22-15-9-6-14(7-10-15)19-12-17(21)20-16-5-3-2-4-13(16)8-11-18(20)23-19/h2-12H,1H3 INCHIAUX=LNVFIVSNGPLFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103853 SCANS=1419 50.65921 3141.0 51.514061 3612.0 52.5023 3585.0 53.27182 3763.0 59.099621 4627.0 66.848351 3573.0 66.953362 3235.0 70.83474 3700.0 73.95018 4720.0 76.60022 4828.0 115.054237 7142.0 116.052544 5250.0 133.064941 125820.0 134.951675 3998.0 135.044388 6365.0 143.048965 15606.0 159.044113 115733.0 159.065155 16807.0 171.04364 79356.0 189.054489 76953.0 215.085312 14712.0 216.092804 17392.0 232.088455 16263.0 247.111084 48038.0 256.882599 5860.0 260.082733 281317.0 275.10553 14681.0 288.077728 939406.0 289.900085 4600.0 302.092499 23537.0 303.101105 24450598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103854 PEPMASS=325.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-.beta.-naphthoflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1 INCHI=InChI=1S/C20H14O3/c1-22-15-9-6-14(7-10-15)19-12-17(21)20-16-5-3-2-4-13(16)8-11-18(20)23-19/h2-12H,1H3 INCHIAUX=LNVFIVSNGPLFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103854 SCANS=1420 55.44569 2588.0 74.403511 2308.0 76.668877 2699.0 82.392647 3019.0 92.371353 3682.0 209.116989 12780.0 233.040115 2434.0 237.112091 18753.0 250.623596 2538.0 269.137726 11000.0 325.08316 2509705.0 342.062286 2942.0 343.09375 108937.0 366.10968 104130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103855 PEPMASS=384.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(3-fluorophenyl)-2-methyl(1,2,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl) phenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C2Nc3ccccc3N2C(c2cccc(F)c2)=C1C(=O)c1ccccc1 INCHI=InChI=1S/C24H18FN3O/c1-15-21(23(29)16-8-3-2-4-9-16)22(17-10-7-11-18(25)14-17)28-20-13-6-5-12-19(20)27-24(28)26-15/h2-15H,1H3,(H,26,27) INCHIAUX=SJMHENUYUCPNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103855 SCANS=1421 50.01569 76277.0 51.02335 129314.0 52.856331 65195.0 53.039028 446530.0 77.039047 122465.0 79.642868 65671.0 92.049606 77360.0 95.049171 428142.0 103.054253 114486.0 105.033409 46596340.0 109.219704 79998.0 112.155678 70087.0 118.658463 85141.0 133.06337 2651252.0 133.07399 138387.0 134.071121 39005336.0 135.05632 98371.0 146.052414 159638.0 147.060135 1969867.0 155.047791 135218.0 158.071121 2869366.0 160.050446 1330308.0 165.069519 1833539.0 171.002243 80900.0 171.07869 115980.0 173.039398 5814192.0 183.060608 126143.0 184.087036 478991.0 185.075775 5637284.0 199.07309 1017527.0 203.085007 622130.0 209.075577 3059392.0 209.093918 71886.0 209.399277 105308.0 209.419846 219569.0 220.086273 92908.0 221.074799 81954.0 222.082535 127288.0 223.091309 3521491.0 231.079712 301174.0 233.07637 964934.0 236.062332 153003.0 238.094757 142544.0 240.092468 145281.0 250.10202 166663.0 251.086136 15381906.0 264.093231 295789.0 278.108459 404877.0 279.115784 351881.0 288.112427 3038061.0 306.104034 306367.0 351.117096 170993.0 366.143311 608375.0 382.132477 103812.0 382.213593 140427.0 383.143982 305219.0 384.14975 268585344.0 386.098267 111606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103856 PEPMASS=382.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(3-fluorophenyl)-2-methyl(1,2,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl) phenyl ketone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C2Nc3ccccc3N2C(c2cccc(F)c2)=C1C(=O)c1ccccc1 INCHI=InChI=1S/C24H18FN3O/c1-15-21(23(29)16-8-3-2-4-9-16)22(17-10-7-11-18(25)14-17)28-20-13-6-5-12-19(20)27-24(28)26-15/h2-15H,1H3,(H,26,27) INCHIAUX=SJMHENUYUCPNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103856 SCANS=1422 64.637321 2284.0 85.231354 2406.0 97.746323 2470.0 119.0494 2882.0 129.986023 2559.0 132.056412 23787.0 143.050003 4368.0 156.056824 16180.0 182.072586 2403.0 193.597046 2521.0 207.993774 11681.0 208.017944 8090.0 234.103607 13823.0 258.105316 3759.0 271.075256 18588.0 272.083252 3787.0 273.091492 3127.0 277.101135 25443.0 286.098267 23614.0 304.089722 4415.0 305.097351 5920.0 347.106354 2879.0 362.129181 11391.0 364.124329 5902.0 366.103241 22725.0 367.114288 5112.0 382.135834 587243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103857 PEPMASS=363.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(3-ethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f]benzo[b ]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 INCHI=InChI=1S/C23H26N2O2/c1-4-27-16-9-7-8-15(12-16)22-21-19(13-23(2,3)14-20(21)26)24-17-10-5-6-11-18(17)25-22/h5-12,22,24-25H,4,13-14H2,1-3H3 INCHIAUX=QQBFAVBJOBJSKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103857 SCANS=1423 55.334751 3513.0 57.99564 3124.0 61.778061 3485.0 62.387211 3050.0 66.775459 3211.0 73.970261 4346.0 82.418556 4190.0 83.049347 57500.0 90.976379 4585.0 92.399986 4847.0 133.075745 33230.0 136.245773 3826.0 157.075745 17440.0 173.106781 8110.0 175.075348 6861.0 185.070236 58985.0 211.0849 5204.0 213.124954 4610.0 215.118362 25006.0 223.12207 15768.0 226.952911 3585.0 231.13913 6611.0 235.130615 4501.0 241.133179 7510055.0 242.136261 8410.0 255.135635 4420.0 279.146332 4157.0 291.143127 3969.0 307.141815 4507.0 317.164459 6696.0 334.168182 4285.0 345.196381 14247.0 346.18338 5130.0 361.191376 12894.0 363.206238 8441781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103858 PEPMASS=361.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(3-ethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f]benzo[b ]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 INCHI=InChI=1S/C23H26N2O2/c1-4-27-16-9-7-8-15(12-16)22-21-19(13-23(2,3)14-20(21)26)24-17-10-5-6-11-18(17)25-22/h5-12,22,24-25H,4,13-14H2,1-3H3 INCHIAUX=QQBFAVBJOBJSKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103858 SCANS=1424 57.701099 2389.0 76.019783 2531.0 82.416679 4152.0 93.034264 3570.0 117.045593 13427.0 131.061554 144305.0 136.240967 3314.0 145.029037 3841.0 145.040939 76078.0 145.066818 6102.0 146.25148 2959.0 163.051102 27809.0 169.039993 3667.0 171.092484 4515.0 181.077332 3090.0 195.093018 5585.0 198.878494 3263.0 213.10434 2912.0 221.108902 52101.0 225.103485 67604.0 226.111893 5604.0 232.722992 2689.0 234.690125 2721.0 258.080078 5696.0 275.083069 22715.0 287.121033 21026.0 290.068634 3474.0 299.119415 5983.0 310.71405 2848.0 313.135193 9046.0 314.143494 31913.0 315.151398 21723.0 316.985046 3018.0 320.977539 2746.0 328.15741 6592.0 331.145264 15456.0 340.989746 3313.0 343.181946 591681.0 360.995911 32815.0 361.192749 2214749.0 367.541595 3052.0 375.170502 18597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103859 PEPMASS=385.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(3-ethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f]benzo[b ]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 INCHI=InChI=1S/C23H26N2O2/c1-4-27-16-9-7-8-15(12-16)22-21-19(13-23(2,3)14-20(21)26)24-17-10-5-6-11-18(17)25-22/h5-12,22,24-25H,4,13-14H2,1-3H3 INCHIAUX=QQBFAVBJOBJSKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103859 SCANS=1425 53.506451 2521.0 66.75602 3522.0 92.397079 2978.0 97.847778 2373.0 110.194832 2466.0 134.213913 2476.0 141.808273 2797.0 142.39119 2954.0 193.137833 3130.0 240.157501 3509.0 290.151154 3453.0 344.113281 4466.0 383.237823 4338.0 385.188019 3579045.0 387.152954 2869.0 403.19931 4137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103860 PEPMASS=397.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(3-ethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f]benzo[b ]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 INCHI=InChI=1S/C23H26N2O2/c1-4-27-16-9-7-8-15(12-16)22-21-19(13-23(2,3)14-20(21)26)24-17-10-5-6-11-18(17)25-22/h5-12,22,24-25H,4,13-14H2,1-3H3 INCHIAUX=QQBFAVBJOBJSKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103860 SCANS=1426 52.806938 2119.0 54.766621 2497.0 57.622952 2464.0 64.063477 2312.0 67.269402 2224.0 68.995407 3619.0 73.976044 2078.0 77.823273 2332.0 90.933632 4682.0 94.36412 2692.0 112.985786 35585.0 118.68943 4097.0 192.929337 9347.0 208.977158 3572.0 208.995239 3519.0 215.277283 2325.0 240.773544 2367.0 244.710114 2634.0 343.181152 15200.0 361.192902 81566.0 396.979858 4646.0 397.107605 3259.0 397.167206 20861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103861 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-dimethoxy-2-(3-methoxyphenyl)chromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccc(OC)cc3c(=O)c2OC)c1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-5-11(9-12)17-18(22-3)16(19)14-10-13(21-2)7-8-15(14)23-17/h4-10H,1-3H3 INCHIAUX=PRWZDYJHEPXPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103861 SCANS=1427 54.866741 2760.0 64.673264 2657.0 66.276283 2410.0 66.734787 3255.0 84.960083 2813.0 91.054367 5863.0 93.834679 2581.0 104.272568 3322.0 119.049187 17399.0 121.065002 36256.0 129.402176 2951.0 135.044403 41884.0 137.059784 35345.0 138.067917 5386.0 140.081604 2653.0 147.04361 13609.0 163.038376 12728.0 165.05484 26066.0 176.047241 5702.0 177.054184 3243.0 191.033493 6160.0 210.542068 5853.0 247.605011 2797.0 248.900284 11710.0 251.070221 6200.0 252.077927 21328.0 253.08461 21718.0 255.065704 3266.0 257.080109 3245.0 257.116028 3753.0 266.911102 12623.0 268.262848 5033.0 269.0802 72555.0 270.086578 6563.0 279.065369 16428.0 280.072632 60425.0 281.081329 55490.0 282.088104 10896.0 283.063416 21567.0 283.094269 4891.0 284.067993 19369.0 297.075653 344747.0 298.083221 198737.0 313.106964 4950880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103862 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-dimethoxy-2-(3-methoxyphenyl)chromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccc(OC)cc3c(=O)c2OC)c1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-5-11(9-12)17-18(22-3)16(19)14-10-13(21-2)7-8-15(14)23-17/h4-10H,1-3H3 INCHIAUX=PRWZDYJHEPXPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103862 SCANS=1428 56.705639 20615.0 73.943314 42133.0 82.388771 27967.0 209.492737 45613.0 303.380951 27470.0 320.064819 821800.0 335.088715 63514648.0 353.098633 660142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103863 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthaline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 INCHIAUX=QJTBIAMBPGGIGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103863 SCANS=1429 57.72625 80598.0 66.312691 95096.0 74.636353 79431.0 75.69558 73988.0 80.913658 69079.0 173.047348 80572.0 188.070145 27274902.0 191.055862 265601.0 206.080811 173858992.0 207.086578 90824.0 208.085358 154913.0 216.06662 74432.0 229.096451 1412497.0 234.075516 33999940.0 257.090759 120291.0 322.104736 127894.0 339.109161 583368.0 354.132568 218342064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103864 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthaline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 INCHIAUX=QJTBIAMBPGGIGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103864 SCANS=1430 52.58551 3046.0 53.777771 3531.0 63.85453 2895.0 91.333313 3117.0 111.448776 3192.0 118.639183 3523.0 137.91922 3295.0 148.732452 3819.0 176.528122 3025.0 188.070312 652051.0 191.056824 4729.0 206.080978 4837878.0 208.086105 4713.0 229.096298 20753.0 234.075729 835291.0 339.109436 18201.0 354.132874 5448652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103865 PEPMASS=376.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthaline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 INCHIAUX=QJTBIAMBPGGIGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103865 SCANS=1431 50.168209 2693.0 50.595261 2842.0 52.81498 2285.0 54.77309 2284.0 75.207977 2428.0 79.451439 2257.0 104.0923 2374.0 361.09024 4411.0 376.114624 1624014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103866 PEPMASS=376.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthaline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 INCHIAUX=QJTBIAMBPGGIGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103866 SCANS=1432 57.800461 2923.0 60.535851 2727.0 70.534477 2776.0 76.600983 2930.0 116.283234 3251.0 315.884308 3456.0 325.851898 3187.0 361.09201 16371.0 374.237823 3751.0 376.114838 6011036.0 394.124908 12819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103867 PEPMASS=148.094 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINCHONIDINE CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18-,19+/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-YNRGSOABSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103867 SCANS=1433 55.054661 35197.0 60.54073 2649.0 60.857891 2591.0 65.039078 2782.0 67.054619 237073.0 68.049797 4352.0 68.057823 3265.0 69.057747 4410.0 69.070343 3958.0 70.056213 1886.0 72.822617 2500.0 76.422928 2309.0 79.054291 5354.0 80.049744 38349.0 81.057487 14004.0 81.070122 62316.0 82.065231 45815.0 83.073013 9540.0 84.081078 5403.0 92.049454 8632.0 94.046951 12106.0 94.065201 13692.0 95.072983 14786.0 95.085693 18827.0 96.080879 12219.0 98.049202 3115.0 98.096191 13656.0 100.04689 62600.0 101.054764 98133.0 101.556358 4675.0 107.08522 3665.0 108.080704 24023.0 109.101189 52555.0 111.057251 2851.0 120.062309 20671.0 120.563957 3853.0 121.069923 4826.0 122.096519 19053.0 127.070282 5243.0 130.065002 49429.0 131.068207 3351.0 133.051758 5295.0 136.112106 22506.0 137.119934 4437.0 137.519943 2461.0 148.03862 8395.0 148.093781 269377.0 148.59552 30439.0 157.97963 3574.0 158.060013 63014.0 158.084 11606.0 159.067917 253487.0 159.091202 188835.0 159.106964 4644.0 160.074524 43765.0 160.093964 9397.0 187.08638 223943.0 188.089203 16673.0 201.102127 14241.0 207.23761 2938.0 255.147537 9237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103868 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINCHONIDINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18-,19+/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-YNRGSOABSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103868 SCANS=1434 53.662491 2314.0 62.912251 2005.0 67.054619 3056.0 69.56144 2145.0 69.771133 2261.0 73.960251 2548.0 79.054443 4593.0 80.049393 2904.0 81.07003 21865.0 82.06559 3406.0 90.648163 2213.0 96.081108 3653.0 110.096046 5812.0 112.381821 2256.0 116.861954 2328.0 118.668198 2924.0 122.09581 2889.0 125.64048 2175.0 130.065109 20204.0 132.080429 2651.0 134.09613 5380.0 136.111282 3815.0 136.225143 3001.0 144.080688 3284.0 154.064896 2823.0 156.080185 4778.0 162.669022 2622.0 166.122253 8599.0 168.080719 13176.0 172.074738 2967.0 196.110809 2982.0 223.122726 2755.0 234.127274 4788.0 244.753021 2824.0 249.139465 3008.0 252.684891 2459.0 277.169342 79699.0 294.919037 12055.0 295.179932 1574782.0 312.927826 3730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103869 PEPMASS=204.589 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(amidinoamino)-2-({[5-(dimethylamino)naphthyl]sulfonyl}amino)pentanoic acid CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(=N)N)C(=O)O)cccc12 INCHI=InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21) INCHIAUX=HRBPBWKDJGGGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103869 SCANS=1435 58.06562 4330.0 59.048302 20207.0 60.056099 96405.0 68.049873 5430.0 69.828842 3379.0 70.065514 2657193.0 71.049561 57524.0 71.062363 5261.0 71.068893 47018.0 72.056152 7051.0 72.081192 5233.0 73.063744 73833.0 84.959976 69805.0 85.063637 13816.0 86.07135 38143.0 87.079308 82842.0 98.374191 3236.0 99.044037 13904.0 100.087227 5503.0 101.094719 37305.0 102.970093 5282.0 103.05468 4581.0 112.086861 569238.0 113.09024 8287.0 114.054932 179953.0 115.054283 7817.0 116.070709 36287.0 118.06543 4140.0 119.068741 40331.0 127.097519 15680.0 128.061996 13453.0 129.069839 20167.0 129.113297 5497.0 130.097382 159881.0 131.049057 24138.0 131.072693 13337.0 131.100632 3776.0 132.080505 40874.0 133.084503 57701.0 144.0802 11818.0 144.549683 18010.0 145.064713 15455.0 146.058731 5434.0 146.096375 27876.0 147.043869 5720.0 149.022186 4879.0 152.061646 226037.0 152.563263 27636.0 154.065338 6090.0 155.072617 13589.0 156.080536 77744.0 157.088409 103201.0 158.092941 34390.0 159.067856 4736.0 160.075562 105828.0 161.059509 17208.0 161.080948 4090.0 162.973511 32504.0 170.09671 26608.0 171.089691 5824.0 171.104279 88839.0 172.075546 3053387.0 173.079056 185047.0 173.103119 49920.0 174.074081 95014.0 174.091187 204171.0 174.575302 6899.0 175.097687 24627.0 175.118683 111357.0 176.066147 22384.0 180.984268 60617.0 181.585693 352613.0 182.086395 38781.0 183.577728 98346.0 184.076065 7299.0 186.091507 32420.0 187.099319 12575.0 188.070648 24751.0 189.078491 58149.0 196.573105 14248.0 197.076797 4086958.0 197.578232 466604.0 197.594498 4543.0 198.99527 4980.0 202.08577 37671.0 203.073364 7159.0 203.093979 182238.0 203.999222 4630.0 204.099258 6334.0 204.588516 6987414.0 205.089813 818087.0 205.11293 9283.0 217.590393 4425.0 221.049347 26383.0 225.100906 24606.0 234.058212 29835.0 236.061493 56280.0 237.04422 3928.0 251.084595 240898.0 252.066391 30471.0 303.114441 15997.0 349.121307 114064.0 350.122406 8445.0 408.168396 3405.0 411.194336 3779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103870 PEPMASS=408.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(amidinoamino)-2-({[5-(dimethylamino)naphthyl]sulfonyl}amino)pentanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(=N)N)C(=O)O)cccc12 INCHI=InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21) INCHIAUX=HRBPBWKDJGGGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103870 SCANS=1436 55.01833 8554.0 59.048382 6076.0 60.05611 90128.0 66.751694 4105.0 70.065529 694644.0 71.049744 7897.0 72.044777 66553.0 82.410507 3367.0 87.079338 38004.0 89.786057 2981.0 91.054413 6339.0 95.060249 4314.0 103.054283 7193.0 103.429443 3100.0 104.30159 3557.0 112.08683 139445.0 114.054802 21721.0 115.053864 12227.0 115.086411 13844.0 116.070541 23223.0 117.069794 7283.0 118.065323 16997.0 119.069267 13349.0 129.070038 4112.0 130.065613 4151.0 130.097458 179464.0 131.048889 81388.0 131.072678 42512.0 132.080597 8069.0 133.064667 35940.0 144.080521 16201.0 145.064438 16317.0 145.088745 4429.0 146.096207 124113.0 147.067688 6666.0 148.074997 4121.0 155.072754 12915.0 156.081314 13248.0 157.99408 3909.0 159.044846 31362.0 159.067001 44339.0 160.075714 52722.0 161.05954 7522.0 170.096344 127296.0 171.103912 86571.0 172.076096 7284.0 172.111099 5805.0 173.083115 7485.0 174.091293 957921.0 184.075348 53892.0 186.054855 8702.0 186.091141 116197.0 186.110504 5527.0 187.062439 50531.0 202.086182 265326.0 206.063461 27422.0 209.070786 3755.0 217.054062 5895.0 234.058029 238109.0 251.082611 5699.0 252.069031 88479.0 261.069702 8247.0 282.095642 4340.0 328.109711 42970.0 345.136688 8001.0 349.121613 42533.0 366.149353 29314.0 391.096344 3225.0 391.142456 197423.0 408.169495 7729902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103871 PEPMASS=406.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-(amidinoamino)-2-({[5-(dimethylamino)naphthyl]sulfonyl}amino)pentanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(=N)N)C(=O)O)cccc12 INCHI=InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21) INCHIAUX=HRBPBWKDJGGGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103871 SCANS=1437 63.96191 13081.0 64.969872 4251.0 85.331123 3530.0 92.402519 3515.0 96.068718 3513.0 114.055817 77560.0 120.794617 3001.0 127.054703 3438.0 129.067261 7617.0 143.037872 4490.0 143.050278 124875.0 154.06192 14034.0 156.077911 58261.0 158.036575 3575.0 169.852341 3656.0 170.083694 5880.0 170.098434 21808.0 171.089096 27279.0 185.107849 29588.0 186.092346 113874.0 214.087479 32080.0 234.059418 1524408.0 249.070267 394573.0 256.180359 13004.0 320.143585 81640.0 346.123688 23841.0 362.165344 12630.0 364.13382 187036.0 389.128998 6002.0 406.155548 3722958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103872 PEPMASS=813.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-(amidinoamino)-2-({[5-(dimethylamino)naphthyl]sulfonyl}amino)pentanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(=N)N)C(=O)O)cccc12 INCHI=InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21) INCHIAUX=HRBPBWKDJGGGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103872 SCANS=1438 68.32605 3753.0 74.787376 3876.0 86.913628 3405.0 104.311653 3620.0 114.056297 3498.0 118.580544 3752.0 138.65567 4067.0 143.048798 11228.0 156.07753 4607.0 160.269196 3582.0 186.091309 5453.0 234.059174 230980.0 237.885635 3579.0 249.069931 42977.0 273.641907 4136.0 320.142029 6365.0 364.134155 15796.0 406.155212 822135.0 612.589478 4676.0 813.322754 42226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103873 PEPMASS=521.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[1-adamantanyl-4-(4-chlorophenyl)imida zol-2-ylthio]ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(-c2ccc(Cl)cc2)cn1C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C29H29ClN2O3S/c30-23-4-1-21(2-5-23)24-16-32(29-13-18-9-19(14-29)11-20(10-18)15-29)28(31-24)36-17-25(33)22-3-6-26-27(12-22)35-8-7-34-26/h1-6,12,16,18-20H,7-11,13-15,17H2 INCHIAUX=PMTCNUHQBGHURV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103873 SCANS=1439 63.044258 3430.0 67.054497 65135.0 69.070091 5167.0 79.054367 201364.0 80.358513 3745.0 81.069946 45285.0 88.813591 4254.0 91.054237 21138.0 93.069832 310212.0 93.939934 3875.0 107.085373 330538.0 133.101242 6305.0 135.116608 6797715.0 145.097672 4231.0 149.059204 8258.0 166.611008 3988.0 207.783142 14738.0 251.004684 4836.0 255.113647 4243.0 303.213257 7680.0 343.105286 5624.0 344.108002 8840.0 387.055389 47653.0 521.165039 10234675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103874 PEPMASS=543.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[1-adamantanyl-4-(4-chlorophenyl)imida zol-2-ylthio]ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(-c2ccc(Cl)cc2)cn1C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C29H29ClN2O3S/c30-23-4-1-21(2-5-23)24-16-32(29-13-18-9-19(14-29)11-20(10-18)15-29)28(31-24)36-17-25(33)22-3-6-26-27(12-22)35-8-7-34-26/h1-6,12,16,18-20H,7-11,13-15,17H2 INCHIAUX=PMTCNUHQBGHURV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103874 SCANS=1440 60.532829 3151.0 86.256149 2900.0 107.08522 4934.0 117.979584 3268.0 128.6604 3233.0 135.11644 77044.0 136.200745 3398.0 231.008514 26759.0 245.461365 3495.0 320.023773 3631.0 335.127533 309465.0 349.789276 3736.0 353.139984 7129.0 366.091705 210195.0 375.051544 4288.0 376.156464 13153.0 407.120087 4831.0 409.037598 15700.0 510.167542 7317.0 543.147034 6125981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103875 PEPMASS=409.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}amino)-2-propanoylcyclohe x-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CCCC1=O INCHI=InChI=1S/C21H23F3N2O3/c1-3-18(27)20-17(5-4-6-19(20)28)25-10-9-14-12(2)26-16-8-7-13(11-15(14)16)29-21(22,23)24/h7-8,11,25-26H,3-6,9-10H2,1-2H3 INCHIAUX=IJLCQLHEYNFARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103875 SCANS=1441 77.10125 3791.0 112.075577 41828.0 118.677681 4429.0 123.61718 3533.0 129.069931 4005.0 132.081528 4221.0 136.233673 4195.0 150.091125 335368.0 152.10614 4035.0 156.080322 7910.0 157.088455 8199.0 162.090881 68195.0 163.099594 3659.0 164.106735 78536.0 168.101639 396659.0 176.087509 10315.0 176.106369 35807.0 180.10173 13808.0 214.047104 20441.0 216.061462 4989.0 227.054611 48227.0 228.062378 156739.0 240.063461 5279.0 242.078156 4457986.0 243.07373 3992.0 259.082947 7425.0 305.164368 4002.0 324.120514 5671.0 353.146149 305475.0 370.524963 4212.0 374.134735 3882.0 391.103638 8632.0 391.161774 282189.0 409.172363 6678810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103876 PEPMASS=407.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}amino)-2-propanoylcyclohe x-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CCCC1=O INCHI=InChI=1S/C21H23F3N2O3/c1-3-18(27)20-17(5-4-6-19(20)28)25-10-9-14-12(2)26-16-8-7-13(11-15(14)16)29-21(22,23)24/h7-8,11,25-26H,3-6,9-10H2,1-2H3 INCHIAUX=IJLCQLHEYNFARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103876 SCANS=1442 66.760834 3097.0 71.049843 13799.0 73.969803 3203.0 73.974861 3699.0 82.419579 3888.0 92.403343 3379.0 92.995598 17508.0 110.061234 114792.0 113.061089 44976.0 128.997162 2938.0 151.076553 4645.0 166.087479 3345273.0 180.103302 21939.0 204.989883 13475.0 208.98465 15983.0 213.172745 4347.0 229.280609 3267.0 242.985687 5657.0 254.988846 3111.0 255.075684 6314.0 270.982086 6785.0 316.984192 5426.0 320.978912 6762.0 342.979492 65462.0 351.133209 83240.0 366.979767 44070.0 386.985382 34811.0 406.985199 92899.0 407.159088 3279831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103877 PEPMASS=431.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}amino)-2-propanoylcyclohe x-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CCCC1=O INCHI=InChI=1S/C21H23F3N2O3/c1-3-18(27)20-17(5-4-6-19(20)28)25-10-9-14-12(2)26-16-8-7-13(11-15(14)16)29-21(22,23)24/h7-8,11,25-26H,3-6,9-10H2,1-2H3 INCHIAUX=IJLCQLHEYNFARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103877 SCANS=1443 62.002361 3031.0 65.076492 3222.0 70.768463 3172.0 71.54512 2771.0 90.976448 3540.0 104.298759 3180.0 210.079239 5933.0 226.95015 5138.0 307.057434 3463.0 375.127106 5198.0 389.962036 6023.0 407.970703 21243.0 431.154449 6785712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103878 PEPMASS=443.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}amino)-2-propanoylcyclohe x-2-en-1-one CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CCCC1=O INCHI=InChI=1S/C21H23F3N2O3/c1-3-18(27)20-17(5-4-6-19(20)28)25-10-9-14-12(2)26-16-8-7-13(11-15(14)16)29-21(22,23)24/h7-8,11,25-26H,3-6,9-10H2,1-2H3 INCHIAUX=IJLCQLHEYNFARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103878 SCANS=1444 91.300362 2354.0 102.95681 22518.0 104.313347 2801.0 110.061234 6068.0 112.985519 11522.0 113.237427 2581.0 118.686821 3524.0 130.99292 4894.0 136.249008 3039.0 164.539505 2562.0 166.087357 370539.0 168.989838 2721.0 170.943817 2913.0 215.670593 2610.0 238.932114 17269.0 242.985748 5147.0 306.918427 16153.0 351.132812 10372.0 402.981628 3907.0 407.158875 669898.0 424.970856 5652.0 442.977173 55354.0 443.135895 41236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103879 PEPMASS=277.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-acetyl-2-(3,4-dimethoxyphenyl)-1-hydroxy-4-methylimidazole CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC INCHI=InChI=1S/C14H16N2O4/c1-8-13(9(2)17)16(18)14(15-8)10-5-6-11(19-3)12(7-10)20-4/h5-7,18H,1-4H3 INCHIAUX=XXLAUKXTMHHSHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103879 SCANS=1445 51.43475 3903.0 55.45118 2987.0 66.746979 3420.0 72.044487 3309.0 75.445351 3041.0 79.054527 4664.0 92.380989 4324.0 104.290962 3422.0 107.575829 3220.0 114.055222 6096.0 122.035561 4246.0 155.070297 14335.0 164.07019 23806.0 165.054443 1232763.0 175.085785 5235.0 189.102264 5070.0 190.066666 3180.0 190.08699 3958.0 199.086456 24431.0 200.296234 3197.0 201.101898 19785.0 203.080673 6716.0 212.945129 3494.0 214.109482 12853.0 216.089081 19818.0 217.097092 84301.0 218.104355 6623.0 219.075638 7270.0 220.083572 3136.0 227.081131 15978.0 229.096588 42644.0 230.956345 3958.0 231.112976 19264.0 232.084702 3771.0 232.090668 4018.0 232.119995 78978.0 233.091705 36322.0 235.107483 151065.0 244.084015 25473.0 245.091599 543523.0 246.099899 32698.0 247.070389 5258.0 253.87764 5146.0 259.107422 128864.0 260.115173 5257513.0 261.086731 21514.0 262.093536 30386.0 263.102081 646293.0 277.117828 6048455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103880 PEPMASS=275.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-acetyl-2-(3,4-dimethoxyphenyl)-1-hydroxy-4-methylimidazole CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC INCHI=InChI=1S/C14H16N2O4/c1-8-13(9(2)17)16(18)14(15-8)10-5-6-11(19-3)12(7-10)20-4/h5-7,18H,1-4H3 INCHIAUX=XXLAUKXTMHHSHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103880 SCANS=1446 51.243858 2100.0 60.647442 2345.0 65.641487 2011.0 66.695488 2117.0 70.091362 2002.0 83.119057 2420.0 100.39563 2605.0 104.310913 3176.0 120.316147 2420.0 176.034821 11599.0 189.067245 3503.0 206.897461 13615.0 217.061203 25851.0 245.056213 78548.0 260.079987 110682.0 275.103607 322441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103881 PEPMASS=551.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-acetyl-2-(3,4-dimethoxyphenyl)-1-hydroxy-4-methylimidazole CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC INCHI=InChI=1S/C14H16N2O4/c1-8-13(9(2)17)16(18)14(15-8)10-5-6-11(19-3)12(7-10)20-4/h5-7,18H,1-4H3 INCHIAUX=XXLAUKXTMHHSHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103881 SCANS=1447 74.055618 2524.0 82.419167 2709.0 119.14357 3126.0 125.388451 2960.0 135.03334 2735.0 138.824951 2794.0 148.67627 2304.0 158.00766 3204.0 176.036362 9008.0 192.679062 2454.0 209.12886 12427.0 217.062042 6436.0 245.056427 43733.0 260.080139 84573.0 275.103729 467286.0 278.91748 3675.0 412.207855 2614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103882 PEPMASS=299.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-acetyl-2-(3,4-dimethoxyphenyl)-1-hydroxy-4-methylimidazole CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC INCHI=InChI=1S/C14H16N2O4/c1-8-13(9(2)17)16(18)14(15-8)10-5-6-11(19-3)12(7-10)20-4/h5-7,18H,1-4H3 INCHIAUX=XXLAUKXTMHHSHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103882 SCANS=1448 69.033798 2572.0 92.375679 2493.0 118.652023 3257.0 129.054932 2973.0 134.044479 4944.0 135.080444 4987.0 136.036835 18376.0 146.566925 2919.0 147.51062 2365.0 165.076111 2960.0 259.106201 3574.0 271.105133 12082.0 284.075409 5426.0 299.099854 2578465.0 299.599701 2929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103883 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetramethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-10H,1-4H3 INCHIAUX=SYVMZLPEIIHXFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103883 SCANS=1449 56.151829 3487.0 66.739723 4311.0 73.947197 4061.0 92.369209 4729.0 136.200562 4741.0 151.03894 17166.0 176.046768 8175.0 215.536469 3789.0 215.885056 4358.0 227.070847 16193.0 228.077881 42121.0 240.231735 37953.0 251.070923 8056.0 253.085403 229328.0 254.093399 374678.0 256.073608 28935.0 267.064667 7195.0 269.0802 105805.0 280.074158 6416.0 281.081024 96142.0 282.088257 691654.0 283.060974 9118.0 285.075439 199126.0 297.075439 2520971.0 298.081055 6393.0 299.05426 5231.0 299.091034 253836.0 300.099213 17233.0 309.075073 305632.0 310.082642 175664.0 311.055023 30179.0 311.091034 17586.0 312.063263 24224.0 313.070038 1481377.0 314.078827 28967.0 327.085815 850124.0 328.093414 188534.0 341.483032 22143.0 342.07428 6266.0 343.117126 17117600.0 344.762146 18337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103884 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetramethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-10H,1-4H3 INCHIAUX=SYVMZLPEIIHXFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103884 SCANS=1450 63.462391 2679.0 73.946533 2912.0 87.466278 2376.0 93.840424 2837.0 102.410698 2489.0 104.27578 3674.0 140.361984 2558.0 141.551392 2754.0 222.324768 2981.0 347.410797 2719.0 350.074493 3811.0 365.099121 3015228.0 383.109619 165841.0 383.16684 4289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103885 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetramethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-10H,1-4H3 INCHIAUX=SYVMZLPEIIHXFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103885 SCANS=1451 67.141197 3404.0 74.91378 3678.0 92.362221 3711.0 104.269989 4580.0 151.038467 4861.0 176.046555 4614.0 227.068054 3943.0 228.077225 13960.0 240.077667 4061.0 240.232742 13916.0 251.069122 4379.0 253.085464 103033.0 254.093231 149141.0 256.071655 13050.0 263.69397 3419.0 267.06424 3371.0 269.080414 54544.0 281.080139 46455.0 282.088074 295127.0 283.059021 6333.0 284.063721 3982.0 285.075806 71219.0 297.075287 1107034.0 299.090637 116125.0 309.075195 141835.0 310.08197 83246.0 311.05246 15570.0 311.09024 5942.0 312.061279 6556.0 313.069977 664857.0 314.078339 24803.0 327.085724 401433.0 328.093323 83022.0 341.476593 6133.0 343.117065 8307732.0 344.765228 5496.0 358.226654 3264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103886 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetramethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-10H,1-4H3 INCHIAUX=SYVMZLPEIIHXFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103886 SCANS=1452 54.740849 2561.0 66.732063 4114.0 67.990631 2422.0 69.875809 2702.0 80.111603 2398.0 91.763168 2322.0 104.050003 2312.0 157.95079 2423.0 235.183273 2711.0 285.683563 2827.0 318.924744 4730.0 334.575562 2565.0 350.076721 5441.0 365.09906 1780947.0 383.109131 64127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103887 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(F)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20FNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=WYCZUUHKVLVXMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103887 SCANS=1453 58.317219 3366.0 91.701691 3662.0 92.404549 5056.0 95.028893 5328.0 96.037033 21190.0 97.04467 42007.0 109.064629 15986.0 123.699707 4498.0 124.055618 9780483.0 137.05957 33676.0 154.062241 604121.0 158.018814 3662.0 169.085693 1304993.0 193.085526 15404.0 208.868546 15095.0 211.096207 4444964.0 334.143982 186028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103888 PEPMASS=368.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(F)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20FNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=WYCZUUHKVLVXMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103888 SCANS=1454 54.778938 2549.0 57.13966 2277.0 82.430527 3420.0 104.32505 2557.0 118.277733 2159.0 136.259674 3571.0 367.982422 17311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103889 PEPMASS=399.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-(4-chloro-3,5-dimethylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan- 1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2cc(C)c(Cl)c(C)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C21H19ClN2O2S/c1-13-9-17(10-14(2)20(13)22)26-19-11-15(3)23-21(24-19)27-12-18(25)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3 INCHIAUX=PYWJNOVYXGTYGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103889 SCANS=1455 51.023472 13032.0 53.039108 80511.0 53.869469 3108.0 73.945061 4110.0 77.039032 14287.0 81.034073 11211.0 84.044746 18479.0 84.763542 2899.0 91.054321 119795.0 92.369499 4268.0 95.049133 39937.0 104.279343 3382.0 105.033493 3540888.0 112.402977 3740.0 118.639267 4540.0 119.04911 54128.0 135.025787 36839.0 139.031235 5144.0 141.047058 6247.0 150.392334 3932.0 151.020844 6139.0 153.047043 3729.0 156.033234 4172.0 166.042068 5790.0 169.041183 31366.0 174.037552 4053.0 180.057526 8006.0 197.005936 4224.0 207.032883 3972.0 215.065277 4460.0 223.138046 3541.0 225.103226 6929.0 226.10936 16275.0 242.072021 4300.0 243.059006 7756.0 245.397141 3474.0 247.062851 34686.0 249.079407 15235.0 260.070007 13916.0 261.079987 25331.0 262.921967 5242.0 265.074554 4210.0 279.034851 46887.0 280.041626 4209.0 281.049896 37580.0 293.050934 85976.0 294.05719 44962.0 298.043427 24690.0 315.071289 7875.0 316.055603 12990.0 337.109131 16065.0 349.108582 7166.0 358.029266 3849.0 381.081787 129295.0 399.092346 6407420.0 401.1604 5199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103890 PEPMASS=421.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-(4-chloro-3,5-dimethylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan- 1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2cc(C)c(Cl)c(C)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C21H19ClN2O2S/c1-13-9-17(10-14(2)20(13)22)26-19-11-15(3)23-21(24-19)27-12-18(25)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3 INCHIAUX=PYWJNOVYXGTYGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103890 SCANS=1456 73.946373 4183.0 77.459618 2681.0 82.598984 2543.0 174.497849 3112.0 215.226807 2627.0 295.509338 2863.0 421.074127 2899219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103891 PEPMASS=397.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-(4-chloro-3,5-dimethylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan- 1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2cc(C)c(Cl)c(C)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C21H19ClN2O2S/c1-13-9-17(10-14(2)20(13)22)26-19-11-15(3)23-21(24-19)27-12-18(25)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3 INCHIAUX=PYWJNOVYXGTYGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103891 SCANS=1457 60.528839 2486.0 65.441353 2153.0 66.748398 2891.0 67.012779 2451.0 70.040901 2281.0 74.427307 2327.0 90.933418 45818.0 99.925621 2455.0 112.985626 14825.0 126.030792 2425.0 137.006592 14239.0 146.923508 16086.0 192.928726 63370.0 208.115128 15480.0 248.02771 3093.0 259.065308 5225.0 260.916718 19016.0 292.006409 5489.0 292.043854 105017.0 328.902863 15839.0 329.018219 27292.0 330.980652 4051.0 332.981201 3028.0 363.091522 9984.0 376.979309 4611.0 396.97934 64400.0 397.078064 387098.0 419.472778 2426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103892 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-amino-4-methoxyindole-2-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1[nH]c2cccc(OC)c2c1N INCHI=InChI=1S/C11H12N2O3/c1-15-7-5-3-4-6-8(7)9(12)10(13-6)11(14)16-2/h3-5,13H,12H2,1-2H3 INCHIAUX=CDXFCVVUIBFQQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103892 SCANS=1458 79.054253 19695.0 79.699707 13850.0 80.537598 13831.0 95.639137 13516.0 106.064972 2323386.0 116.049477 84053.0 117.057281 30326.0 118.060547 96780.0 119.049568 13837.0 131.060577 61068.0 132.068024 332347.0 133.075836 3884951.0 134.059998 60454.0 136.6427 13572.0 144.04393 102491.0 145.048538 130136.0 146.047211 70755.0 159.054916 205478.0 160.058853 327469.0 161.070724 8341364.0 162.078476 59838.0 164.056442 14423.0 174.041306 35154.0 176.053345 90126.0 188.383514 17024.0 189.065506 49046440.0 189.751022 15554.0 193.068604 262301.0 206.067795 189111.0 207.071533 1628933.0 212.702652 14993.0 221.08847 2048337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103893 PEPMASS=220.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-amino-4-methoxyindole-2-carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1[nH]c2cccc(OC)c2c1N INCHI=InChI=1S/C11H12N2O3/c1-15-7-5-3-4-6-8(7)9(12)10(13-6)11(14)16-2/h3-5,13H,12H2,1-2H3 INCHIAUX=CDXFCVVUIBFQQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103893 SCANS=1459 52.031349 2558.0 66.046928 2859.0 66.742538 2862.0 76.031021 2926.0 82.687317 2842.0 85.747459 2814.0 90.046356 6763.0 93.637337 2681.0 101.826447 2303.0 104.049629 3653.0 107.048859 3013.0 117.057213 156246.0 118.04203 4333.0 118.052383 6496.0 119.037064 3623.0 119.049004 3981.0 119.060913 2625.0 120.044998 3053.0 131.060318 27947.0 131.084625 2612.0 132.044296 32224.0 132.068176 27591.0 133.051559 3171.0 134.047028 6733.0 135.04422 4891.0 135.054977 33910.0 135.065323 4096.0 137.046951 3410.0 143.036255 43234.0 144.044266 210102.0 145.03923 9680.0 146.048157 4813.0 147.031326 10704.0 147.055893 6286.0 149.04689 19935.0 159.055145 581822.0 160.024139 4523.0 160.0392 106551.0 160.061691 19228.0 162.055389 22074.0 163.050079 37189.0 164.057343 52442.0 164.069901 6016.0 175.050064 140550.0 188.035507 10923.0 188.057571 55077.0 191.044418 3396.0 192.065277 309127.0 205.060074 9904.0 206.06839 2493783.0 208.07225 3222.0 220.083893 2029306.0 226.404724 2822.0 229.083557 3686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103894 PEPMASS=384.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-ethyl-4-oxo(3-hydroquinazolin-7-yl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cnc2cc(N=C(O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O INCHI=InChI=1S/C20H21N3O5/c1-5-23-11-21-15-10-13(6-7-14(15)20(23)25)22-19(24)12-8-16(26-2)18(28-4)17(9-12)27-3/h6-11H,5H2,1-4H3,(H,22,24) INCHIAUX=IGROTETVFPRVPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103894 SCANS=1460 59.184101 66140.0 66.757233 65767.0 81.070183 75794.0 82.041237 93359.0 82.417877 81841.0 85.028412 86641.0 92.3965 104865.0 104.304039 91779.0 126.917587 65529.0 135.044083 4406329.0 139.075439 132710.0 151.038544 124596.0 152.046448 275452.0 154.062698 1032430.0 156.040558 78770.0 161.058304 1517169.0 162.030792 94050.0 162.067337 250855.0 163.038101 3608409.0 163.050278 11788321.0 169.086563 586244.0 180.041443 776074.0 181.049515 20436600.0 184.037064 1018389.0 188.045364 1973098.0 189.089615 3281198.0 190.097443 270721.0 191.061707 136415.0 191.08136 4287382.0 194.081665 88797.0 195.065201 29026772.0 216.076691 1314298.0 280.10553 121983.0 294.08905 93468.0 295.095947 103941.0 308.067322 97533.0 308.102417 149060.0 310.082245 1216960.0 312.09552 144583.0 320.103607 148301.0 322.080109 369985.0 322.118347 625282.0 323.08786 334752.0 323.127991 315019.0 326.076385 2042974.0 326.11438 226795.0 332.10199 265282.0 336.098389 350783.0 338.113007 3816098.0 340.08844 826010.0 340.133392 653046.0 341.101196 339398.0 350.112946 2442127.0 351.124054 513453.0 354.108337 5823748.0 355.114532 97219.0 356.123718 26487048.0 368.123505 3016580.0 369.130554 929266.0 382.21347 308940.0 384.155151 287151872.0 386.112122 328395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103895 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-ethyl-4-oxo(3-hydroquinazolin-7-yl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cnc2cc(N=C(O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O INCHI=InChI=1S/C20H21N3O5/c1-5-23-11-21-15-10-13(6-7-14(15)20(23)25)22-19(24)12-8-16(26-2)18(28-4)17(9-12)27-3/h6-11H,5H2,1-4H3,(H,22,24) INCHIAUX=IGROTETVFPRVPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103895 SCANS=1461 59.277538 3556.0 60.573311 2726.0 73.996521 3068.0 82.445976 4111.0 86.889107 3715.0 93.37233 3086.0 109.029373 6199.0 118.727493 3321.0 120.009323 3251.0 135.032196 26157.0 136.293121 3247.0 137.024292 41401.0 240.093109 3142.0 297.076141 16049.0 308.0672 14865.0 321.073059 3774.0 324.09903 10574.0 334.083191 20853.0 336.100647 9608.0 336.737091 2858.0 337.070618 52893.0 338.11554 30948.0 351.086792 32947.0 351.992432 3826.0 352.093933 847160.0 366.109772 111160.0 367.117035 170837.0 382.141052 2193579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103896 PEPMASS=767.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-ethyl-4-oxo(3-hydroquinazolin-7-yl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cnc2cc(N=C(O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O INCHI=InChI=1S/C20H21N3O5/c1-5-23-11-21-15-10-13(6-7-14(15)20(23)25)22-19(24)12-8-16(26-2)18(28-4)17(9-12)27-3/h6-11H,5H2,1-4H3,(H,22,24) INCHIAUX=IGROTETVFPRVPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103896 SCANS=1462 66.755074 3644.0 72.522621 4550.0 75.393997 3858.0 78.470512 3372.0 101.80217 4023.0 135.043839 25998.0 154.062134 9031.0 158.008484 4768.0 161.058899 5624.0 163.038116 28082.0 163.051163 122792.0 169.086044 10106.0 176.407578 4269.0 180.041473 24570.0 181.049438 287089.0 184.036942 6173.0 188.044983 7337.0 189.089325 32445.0 191.081604 70729.0 195.06517 284402.0 216.077148 21674.0 233.952087 4237.0 310.081512 7109.0 326.075562 7787.0 338.112793 63243.0 340.08902 5390.0 342.657532 4499.0 350.111633 30433.0 351.124695 12795.0 354.109039 71494.0 356.123657 578704.0 368.12384 37736.0 369.13266 24865.0 384.155151 7129121.0 386.132202 4887.0 503.347839 5390.0 775.054016 4376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103897 PEPMASS=418.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-ethyl-4-oxo(3-hydroquinazolin-7-yl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cnc2cc(N=C(O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O INCHI=InChI=1S/C20H21N3O5/c1-5-23-11-21-15-10-13(6-7-14(15)20(23)25)22-19(24)12-8-16(26-2)18(28-4)17(9-12)27-3/h6-11H,5H2,1-4H3,(H,22,24) INCHIAUX=IGROTETVFPRVPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103897 SCANS=1463 54.405529 2176.0 61.79784 2482.0 69.245483 2374.0 78.567886 2732.0 82.441597 2775.0 88.426903 2252.0 91.144234 2011.0 91.401749 2139.0 92.427544 2322.0 95.767273 2557.0 96.941833 2257.0 138.171539 2476.0 159.939148 2675.0 167.74057 2396.0 169.688828 2439.0 183.86673 2456.0 207.486954 2655.0 273.163849 2704.0 281.855103 3373.0 352.093842 53645.0 366.110016 11609.0 367.11673 16228.0 382.140961 259896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103898 PEPMASS=365.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-5-oxo-4-(3-pyridyl)-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1 INCHI=InChI=1S/C20H16N2O5/c1-2-25-19(23)16-14(11-6-5-9-22-10-11)15-17(27-18(16)21)12-7-3-4-8-13(12)26-20(15)24/h3-10,14H,2,21H2,1H3 INCHIAUX=DSRCZNGREFZFFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103898 SCANS=1464 60.537361 2510.0 73.952568 3458.0 83.017036 2947.0 168.581573 2835.0 171.054993 5054.0 202.140732 2760.0 213.921829 3345.0 240.027847 2898.0 252.065414 662388.0 253.072937 33176.0 259.196594 2596.0 291.076294 298417.0 319.071136 1022586.0 337.081909 3278.0 365.113098 1993554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103899 PEPMASS=363.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-5-oxo-4-(3-pyridyl)-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1 INCHI=InChI=1S/C20H16N2O5/c1-2-25-19(23)16-14(11-6-5-9-22-10-11)15-17(27-18(16)21)12-7-3-4-8-13(12)26-20(15)24/h3-10,14H,2,21H2,1H3 INCHIAUX=DSRCZNGREFZFFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103899 SCANS=1465 64.797043 2895.0 65.998154 1185810.0 84.008667 12220.0 101.163673 2975.0 112.040459 4241308.0 117.03495 31562.0 161.024612 2336019.0 209.081482 8443.0 299.219543 3577.0 299.862854 3313.0 317.056763 172168.0 363.098846 273088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103900 PEPMASS=387.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-5-oxo-4-(3-pyridyl)-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1 INCHI=InChI=1S/C20H16N2O5/c1-2-25-19(23)16-14(11-6-5-9-22-10-11)15-17(27-18(16)21)12-7-3-4-8-13(12)26-20(15)24/h3-10,14H,2,21H2,1H3 INCHIAUX=DSRCZNGREFZFFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103900 SCANS=1466 53.371151 2148.0 55.561359 2243.0 55.76395 2320.0 57.167469 2389.0 73.950523 2784.0 77.525307 2419.0 82.396202 2635.0 96.071953 2633.0 99.006401 2640.0 150.901535 2536.0 170.738678 2632.0 208.258316 2779.0 341.053223 210708.0 359.064545 5543.0 387.095062 1209976.0 405.105621 33167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103901 PEPMASS=399.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-5-oxo-4-(3-pyridyl)-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1 INCHI=InChI=1S/C20H16N2O5/c1-2-25-19(23)16-14(11-6-5-9-22-10-11)15-17(27-18(16)21)12-7-3-4-8-13(12)26-20(15)24/h3-10,14H,2,21H2,1H3 INCHIAUX=DSRCZNGREFZFFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103901 SCANS=1467 53.918629 2097.0 65.998154 12865.0 72.492561 2014.0 82.398972 2774.0 112.040314 55507.0 118.658401 3329.0 127.527138 2156.0 135.254028 2316.0 161.023911 39178.0 166.135773 2451.0 212.248459 2495.0 253.198013 2257.0 317.054626 2583.0 330.835968 4143.0 363.097778 22155.0 399.109558 5608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103902 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)16-9-14(18)13-8-11(17)5-6-15(13)20-16/h2-9,17H,1H3 INCHIAUX=JTOPPXPJVKFGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103902 SCANS=1468 52.943649 1948.0 65.296516 2020.0 82.39212 3056.0 94.372566 1975.0 104.277138 2481.0 136.200089 2929.0 176.703552 2380.0 226.061005 5076.0 254.057632 25618.0 269.080719 723557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103903 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)16-9-14(18)13-8-11(17)5-6-15(13)20-16/h2-9,17H,1H3 INCHIAUX=JTOPPXPJVKFGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103903 SCANS=1469 51.830761 3775.0 69.033989 4332.0 79.018852 6156.0 97.007393 4506.0 104.290428 3678.0 107.01358 6895.0 108.021988 3698.0 117.033813 36834.0 120.787064 4050.0 131.050568 6655.0 135.00824 8466.0 157.065613 5042.0 160.016357 9267.0 167.048233 3792.0 180.058105 64302.0 185.407471 5329.0 195.045013 63380.0 196.052673 195725.0 199.136078 5655.0 207.044678 9227.0 208.05278 1075239.0 209.183319 15234.0 210.031952 31175.0 211.040985 42903.0 211.076263 28200.0 223.039658 216478.0 223.076355 826343.0 224.047714 1005288.0 227.033722 6135.0 229.086929 215733.0 235.040039 30277.0 236.047791 7061.0 238.063599 34064.0 239.034912 19374.0 239.071091 137281.0 250.025208 39164.0 251.034882 1329453.0 252.042801 3732575.0 265.051086 40773.0 265.926971 10067.0 266.057098 39297.0 267.066223 21067818.0 268.212585 13530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103904 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)16-9-14(18)13-8-11(17)5-6-15(13)20-16/h2-9,17H,1H3 INCHIAUX=JTOPPXPJVKFGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103904 SCANS=1470 51.535061 2477.0 57.50647 2680.0 93.346291 2770.0 102.573097 2218.0 121.084953 2187.0 126.96981 2199.0 131.988602 2033.0 162.395859 2625.0 180.593704 2387.0 197.353409 2842.0 220.699982 2382.0 227.757111 2781.0 241.656479 2302.0 272.748901 2409.0 291.062531 688008.0 291.157104 20676.0 291.192566 13249.0 309.073944 38550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103905 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)16-9-14(18)13-8-11(17)5-6-15(13)20-16/h2-9,17H,1H3 INCHIAUX=JTOPPXPJVKFGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103905 SCANS=1471 51.228741 2099.0 52.267101 2685.0 66.750313 3023.0 73.96283 2947.0 99.656708 2760.0 104.297523 3422.0 118.669159 3847.0 224.218796 2688.0 267.066162 40208.0 373.638794 2634.0 535.138184 15282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103906 PEPMASS=352.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Methoxy-4-{(4E)-4-[(tetrahydro-2-furanylmethyl)imino]-4H-chromen-2-yl}phenol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=NCC3CCCO3)c3ccccc3o2)ccc1O INCHI=InChI=1S/C21H21NO4/c1-24-21-11-14(8-9-18(21)23)20-12-17(22-13-15-5-4-10-25-15)16-6-2-3-7-19(16)26-20/h2-3,6-9,11-12,15,23H,4-5,10,13H2,1H3/b22-17+ INCHIAUX=HGPDZYFENFMJGK-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103906 SCANS=1472 52.189491 5056.0 57.033829 6402.0 57.070351 71501.0 65.038544 5589.0 67.054573 220225.0 68.510757 5238.0 73.942017 7151.0 85.064957 521399.0 108.322037 5553.0 135.043045 7824.0 137.023926 8539.0 203.228485 6578.0 225.078293 8039.0 238.062164 8799.0 253.071121 674920.0 266.079132 13756.0 267.088989 34600.0 268.096283 2857379.0 280.095764 298333.0 281.104553 29370.0 294.107574 18733.0 306.112793 28780.0 307.116943 7690.0 308.128967 8963.0 309.13382 46195.0 310.111359 12115.0 319.124146 11858.0 322.140198 13360.0 324.159302 11240.0 334.144623 26927.0 337.130005 3926284.0 350.456726 15754.0 351.143219 38540.0 352.153595 44411232.0 353.862061 21413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103907 PEPMASS=350.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Methoxy-4-{(4E)-4-[(tetrahydro-2-furanylmethyl)imino]-4H-chromen-2-yl}phenol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=NCC3CCCO3)c3ccccc3o2)ccc1O INCHI=InChI=1S/C21H21NO4/c1-24-21-11-14(8-9-18(21)23)20-12-17(22-13-15-5-4-10-25-15)16-6-2-3-7-19(16)26-20/h2-3,6-9,11-12,15,23H,4-5,10,13H2,1H3/b22-17+ INCHIAUX=HGPDZYFENFMJGK-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103907 SCANS=1473 53.17868 2601.0 99.059029 2391.0 201.865417 2432.0 209.062714 5200.0 209.080917 3403.0 228.62735 2919.0 236.070709 2997.0 264.066803 57360.0 307.120087 13914.0 335.116425 622034.0 350.139771 1222664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103908 PEPMASS=351.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Methoxy-4-{(4E)-4-[(tetrahydro-2-furanylmethyl)imino]-4H-chromen-2-yl}phenol CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=NCC3CCCO3)c3ccccc3o2)ccc1O INCHI=InChI=1S/C21H21NO4/c1-24-21-11-14(8-9-18(21)23)20-12-17(22-13-15-5-4-10-25-15)16-6-2-3-7-19(16)26-20/h2-3,6-9,11-12,15,23H,4-5,10,13H2,1H3/b22-17+ INCHIAUX=HGPDZYFENFMJGK-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103908 SCANS=1474 62.447369 2332.0 71.899399 2282.0 74.382378 2562.0 81.085381 2423.0 82.39386 2864.0 85.829491 2514.0 87.380363 2356.0 92.372383 2920.0 94.00106 2582.0 104.280792 2442.0 186.633148 2747.0 266.081238 3373.0 289.044525 2577.0 322.143433 21118.0 336.120483 3723.0 337.131378 17817.0 350.138 636879.0 351.096191 3027.0 351.1427 80497.0 351.187836 4342.0 352.153687 150294.0 510.992157 2505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103909 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-trimethoxyphenyl 3,4,5-trimethylpyrazolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)n2nc(C)c(C)c2C)cc(OC)c1OC INCHI=InChI=1S/C16H20N2O4/c1-9-10(2)17-18(11(9)3)16(19)12-7-13(20-4)15(22-6)14(8-12)21-5/h7-8H,1-6H3 INCHIAUX=ZQCWCMVYVBHUNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103909 SCANS=1475 53.038841 2986.0 60.30941 2476.0 74.098488 2396.0 76.265129 2503.0 79.054459 14824.0 81.07029 4716.0 84.959778 3417.0 90.976967 4985.0 92.379173 3270.0 102.9804 2429.0 104.291946 2681.0 109.064789 18750.0 113.023438 4684.0 113.245079 2474.0 122.036133 6191.0 124.052048 18658.0 128.046829 12379.0 139.075363 45922.0 141.018539 12022.0 152.0466 57678.0 156.042206 23011.0 157.981491 2990.0 185.080887 11185.0 186.442047 2725.0 195.065338 3230222.0 195.771866 3001.0 258.880188 13700.0 305.171509 15142.0 305.210266 5735.0 305.30365 5344.0 327.562805 2602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103910 PEPMASS=327.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-trimethoxyphenyl 3,4,5-trimethylpyrazolyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)n2nc(C)c(C)c2C)cc(OC)c1OC INCHI=InChI=1S/C16H20N2O4/c1-9-10(2)17-18(11(9)3)16(19)12-7-13(20-4)15(22-6)14(8-12)21-5/h7-8H,1-6H3 INCHIAUX=ZQCWCMVYVBHUNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103910 SCANS=1476 82.399658 2589.0 92.375267 2647.0 98.984283 40555.0 118.286911 2887.0 118.657677 3007.0 174.992249 21305.0 208.704575 11530.0 250.999908 6167.0 262.929443 6271.0 284.112 3559.0 312.109009 4437.0 327.131409 4464651.0 345.142181 20133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103911 PEPMASS=404.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=metergoline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(CN=C(O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)CC21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103911 SCANS=1477 56.049751 6913.0 58.065529 24777.0 63.02343 4649.0 65.038918 103916.0 70.065483 49769.0 72.0811 22472.0 82.065437 4618.0 84.080856 47975.0 89.038551 5961.0 91.054199 7278813.0 94.064957 19741.0 96.08062 7121.0 97.075783 86839.0 99.09137 35158.0 104.286438 6140.0 110.083778 19435.0 112.178558 4532.0 113.107964 6190.0 120.080513 6219.0 122.095833 4918.0 141.065826 6712.0 143.082504 6458.0 144.080505 29864.0 157.096573 25195.0 158.096161 138899.0 168.080154 117924.0 169.088577 30891.0 170.096252 50556.0 171.103333 22945.0 172.111542 4989.0 179.08374 4811.0 181.087845 176553.0 182.095825 93042.0 183.103546 106520.0 184.111771 25698.0 194.095795 25750.0 195.103851 36086.0 196.112427 75997.0 197.106384 20188.0 199.122925 6878.0 206.096069 94476.0 207.103622 30839.0 208.111603 339586.0 209.1194 142507.0 210.127411 88709.0 211.121109 61906.0 213.137329 7165.0 220.111313 179360.0 221.119492 460731.0 222.127304 265167.0 223.122482 9335.0 225.137024 36891.0 234.127045 170520.0 236.128647 10322.0 237.138382 59726.0 238.147812 34699.0 239.127731 7016.0 239.153458 172922.0 247.144104 7783.0 248.14357 22199.0 251.153412 372127.0 252.161148 107134.0 253.171646 41167.0 254.165787 5863.0 258.127655 91543.0 259.134277 40653.0 260.141083 8206.0 262.158386 7421.0 265.132477 11361.0 268.123596 38924.0 268.179993 248827.0 269.126343 9227.0 269.187561 182556.0 270.134827 24643.0 271.135376 26167.0 272.14386 52780.0 274.1604 32160.0 281.126923 71787.0 282.13501 142999.0 284.141968 9936.0 286.157501 32137.0 294.157745 6110.0 295.169067 7532.0 296.174805 222318.0 297.145294 60426.0 298.157349 29511.0 300.17395 231528.0 302.17804 9301.0 303.18576 7427.0 312.170715 896545.0 313.177338 1150691.0 329.200714 64453.0 331.217804 6687.0 343.215729 162182.0 347.17392 6607.0 360.241974 417695.0 373.188477 25242.0 389.20929 26939.0 402.127899 8790.0 404.232056 21976976.0 406.351807 11128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103912 PEPMASS=426.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=metergoline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(CN=C(O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)CC21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103912 SCANS=1478 56.34465 2828.0 69.461906 2502.0 78.666893 2659.0 104.277748 3423.0 131.046753 3421.0 136.202759 2665.0 248.906921 2555.0 308.010559 2703.0 318.155914 5984.0 426.214081 2522845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103914 PEPMASS=415.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-Benzylquininium chloride, QUIBEC CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1C[N+]2(Cc3ccccc3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C27H31N2O2/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3/q+1/t20?,21?,26?,27-,29?/m1/s1 INCHIAUX=ZWXVYWVIUDLPJE-ALZIEQHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103914 SCANS=1480 51.023418 5560.0 54.769291 5285.0 56.05003 9797.0 58.065609 10910.0 58.256222 4469.0 58.422562 4434.0 65.038963 189601.0 67.054657 34553.0 68.049873 24558.0 69.05764 58574.0 70.065628 36339.0 74.286484 4681.0 79.054459 59885.0 80.049767 95195.0 81.057617 12369.0 81.070198 135423.0 82.065422 177998.0 84.08078 7475.0 90.047058 5710.0 90.830368 8766.0 91.054382 12968296.0 91.279427 11023.0 93.069893 20018.0 94.065117 49727.0 95.072853 44326.0 95.085472 21467.0 96.080742 53488.0 105.069763 27813.0 106.065338 8665.0 107.085564 7353.0 108.080681 202587.0 109.089668 14877.0 110.096413 280857.0 120.080872 26311.0 121.089256 10479.0 122.09655 77050.0 123.104393 23340.0 124.111504 40275.0 132.080704 8676.0 134.096359 303500.0 135.103912 7669.0 136.112122 452443.0 137.120392 27218.0 138.127808 44591.0 146.096146 7736.0 148.111572 7818.0 150.127777 6279.0 160.07576 327709.0 161.083664 6217.0 162.091507 28890.0 164.108047 6404.0 166.12262 89218.0 170.096832 21743.0 172.075699 148219.0 172.112183 48465.0 173.083191 56791.0 174.091873 46004.0 184.075607 344155.0 185.084091 8507.0 186.054016 8942.0 186.09108 110286.0 187.061905 11123.0 188.070526 233509.0 196.076324 33413.0 197.085007 10092.0 198.091049 156995.0 198.127869 31757.0 200.070236 36767.0 200.107178 8354.0 200.142807 64159.0 202.086594 63355.0 210.093262 39472.0 212.10939 12688.0 212.142059 5137.0 213.101501 25248.0 214.087814 19709.0 214.158218 12740.0 215.11647 10024.0 216.103516 8399.0 224.106339 35307.0 226.122025 40862.0 226.161438 9502.0 227.117722 27798.0 236.107025 24553.0 238.120941 12592.0 242.115692 6681.0 246.092087 25857.0 248.107849 29139.0 250.122513 988017.0 251.117767 29310.0 252.142075 40174.0 253.132996 215364.0 260.106537 31142.0 261.113403 60558.0 262.123138 63827.0 263.132172 46909.0 264.138306 119892.0 265.132385 10301.0 266.153717 12004.0 274.122498 109093.0 276.105621 11669.0 276.138885 60758.0 278.117798 59243.0 278.153534 43749.0 279.122162 278772.0 279.151215 74100.0 280.130524 7640.0 286.123077 11916.0 287.129059 7444.0 288.13736 70154.0 290.154663 7882.0 291.150848 23905.0 292.131256 41712.0 294.148621 21247.0 295.181 59302.0 305.1633 48881.0 306.1716 12010.0 307.180023 472620.0 309.157776 11718.0 314.151825 6787.0 316.167664 23215.0 322.078522 8641.0 323.175507 203862.0 324.183807 11968.0 343.182983 59383.0 344.201477 9437.0 354.185028 33320.0 368.205536 6900.0 369.193176 11739.0 371.211273 31901.0 372.192749 47949.0 385.228485 33884.0 387.243774 58684.0 397.227264 484184.0 400.21402 30130.0 413.065369 37834.0 413.219696 27275.0 415.23761 35114264.0 417.42868 39180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103915 PEPMASS=241.124 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-azavinyl}[4-(2-1,2,3, 4-tetrahydroisoquinolylmethyl)phenyl]carboxamide CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(C)n1-c1ccccc1F INCHI=InChI=1S/C30H29FN4O/c1-21-17-27(22(2)35(21)29-10-6-5-9-28(29)31)18-32-33-30(36)25-13-11-23(12-14-25)19-34-16-15-24-7-3-4-8-26(24)20-34/h3-14,17-18H,15-16,19-20H2,1-2H3,(H,33,36)/b32-18+ INCHIAUX=DLODCXORPSYLDB-KCSSXMTESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103915 SCANS=1481 57.13348 75262.0 66.046829 359035.0 67.054413 113805.0 67.670509 84806.0 79.054604 170866.0 80.04966 666555.0 91.054398 1043371.0 94.065262 3217320.0 103.054291 1488861.0 104.049782 118734.0 105.057022 321137.0 105.069908 12925318.0 106.065262 2701057.0 106.073097 385974.0 111.04747 125712.0 115.054131 114860.0 116.0494 637116.0 116.06189 425075.0 117.069794 2231050.0 118.041267 7310592.0 118.064972 188187.0 119.050453 709932.0 119.085503 10699137.0 120.088676 440022.0 121.076187 165380.0 122.039528 492819.0 122.07132 377376.0 131.060471 1820823.0 132.04422 1125533.0 132.080734 5862857.0 133.088654 5355345.0 134.059982 17993088.0 134.097061 811052.0 135.063919 494272.0 136.055588 130771.0 145.077133 132874.0 146.050293 86987.0 146.060242 1585782.0 146.072083 176656.0 146.575653 361377.0 147.061661 167941.0 148.055969 1203729.0 150.995407 88283.0 157.977386 121587.0 159.055191 4921912.0 160.063171 2702817.0 160.580734 111279.0 163.085968 1183784.0 168.080704 450153.0 174.578934 36529648.0 175.080307 3202695.0 184.435562 84166.0 186.071167 107615.0 188.086365 1494773.0 189.092255 80229584.0 189.593552 7990470.0 190.102478 15944521.0 191.105942 741961.0 195.091812 3538033.0 195.112839 118622.0 195.593109 442472.0 196.098648 95827.0 197.106583 651027.0 198.070801 530068.0 200.074066 2220170.0 209.60556 1393928.0 210.660583 126012.0 211.110657 345251.0 213.081604 682574.0 214.089432 855391.0 215.097824 46773172.0 216.102951 3414671.0 217.112579 162706.0 218.097412 3910411.0 219.101334 163230.0 223.134613 132176.0 226.61113 1057552.0 230.108688 578748.0 231.116486 6983347.0 232.119522 459777.0 232.609894 148238.0 233.095474 125386.0 238.122116 378024.0 240.618073 213060.0 241.123291 212346336.0 241.62471 28938952.0 249.137894 3421827.0 250.121109 2290873.0 250.146164 118287.0 255.124237 1310826.0 256.124634 105962.0 261.636169 499907.0 263.118439 130072.0 264.149017 1374869.0 267.148865 20509074.0 268.132233 1417932.0 268.155487 801629.0 275.125183 86000.0 292.14386 6033262.0 293.146942 440439.0 348.149628 2135916.0 349.157715 2394302.0 350.1633 209683.0 363.160797 6215215.0 364.164276 632434.0 365.176819 637930.0 377.176422 6592776.0 378.178284 523370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103916 PEPMASS=481.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-azavinyl}[4-(2-1,2,3, 4-tetrahydroisoquinolylmethyl)phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(C)n1-c1ccccc1F INCHI=InChI=1S/C30H29FN4O/c1-21-17-27(22(2)35(21)29-10-6-5-9-28(29)31)18-32-33-30(36)25-13-11-23(12-14-25)19-34-16-15-24-7-3-4-8-26(24)20-34/h3-14,17-18H,15-16,19-20H2,1-2H3,(H,33,36)/b32-18+ INCHIAUX=DLODCXORPSYLDB-KCSSXMTESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103916 SCANS=1482 62.191799 4774.0 65.039017 27476.0 67.054573 5640.0 73.265327 4486.0 79.05426 7193.0 80.049812 6924.0 81.045021 4118.0 83.535683 4467.0 91.054489 134870.0 92.381683 6450.0 94.065376 42034.0 95.060387 23298.0 96.04454 10278.0 103.054291 35294.0 105.033501 40535.0 105.069702 6511.0 106.065117 714556.0 109.064339 4979.0 109.07605 27574.0 110.040047 8228.0 111.047821 8373.0 117.070374 3914.0 118.065514 4906.0 118.657997 5133.0 119.049217 2405389.0 120.068558 8140.0 123.229317 4049.0 130.065048 18579.0 131.060272 41203.0 132.044235 73604.0 132.080734 237108.0 132.092361 8364.0 134.059982 448889.0 136.055344 41397.0 145.075592 6234.0 145.088516 192381.0 148.055725 50540.0 159.055145 9412.0 162.071487 19018.0 164.844757 4112.0 172.055923 5358.0 176.087021 7332.0 182.096848 6674.0 185.064468 5152.0 186.070999 44195.0 188.086853 57770.0 189.095078 23830.0 190.102783 105460.0 195.09227 8394.0 198.057999 8038.0 200.072601 9144.0 201.096863 7267.0 202.102753 40666.0 203.098114 44720.0 207.945068 18183.0 210.101105 7066.0 213.082138 2000394.0 214.089981 808878.0 215.097992 617997.0 216.084717 10379.0 216.105133 6924.0 218.097336 39048.0 220.111465 30338.0 221.098236 4586.0 222.128036 27576.0 228.093094 227320.0 229.100967 113682.0 230.108597 775202.0 231.092834 39459.0 250.122467 314608.0 256.087219 6258.0 264.147278 5279.0 267.150543 38381.0 268.13324 17330.0 276.119354 5929.0 288.1185 8081.0 290.133759 14842.0 291.13916 6998.0 292.149048 20361.0 303.129028 5399.0 305.144623 5987.0 318.129547 23761.0 320.15271 41427.0 331.123901 20020.0 348.15033 3713635.0 349.134399 40199.0 350.165802 140732.0 350.213928 6457.0 461.803131 4332.0 481.239563 10533685.0 483.992096 4320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103917 PEPMASS=340.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-2-(8-quinolylthio)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2cccc3cccnc23)cc1OC INCHI=InChI=1S/C19H17NO3S/c1-22-16-9-8-14(11-17(16)23-2)15(21)12-24-18-7-3-5-13-6-4-10-20-19(13)18/h3-11H,12H2,1-2H3 INCHIAUX=CWULQENCADQNSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103917 SCANS=1483 59.921879 2865.0 61.777672 3350.0 62.549351 2886.0 65.977524 3033.0 68.77993 2871.0 73.483704 2663.0 75.526672 3099.0 85.952248 3267.0 104.31945 4415.0 129.127426 3041.0 130.064865 28324.0 136.051529 7421.0 138.067673 4206.0 139.074829 12487.0 148.051529 7351.0 151.037628 4120.0 151.075073 116829.0 160.021652 14241.0 161.029037 504129.0 162.036499 6393.0 165.054184 43026.0 167.069855 7379.0 169.031723 11542.0 169.272369 3049.0 173.030441 22505.0 174.036942 2871591.0 179.069901 56895.0 180.077805 54039.0 183.047272 13033.0 202.031677 528050.0 278.062469 4985.0 290.062347 20089.0 298.087067 6144.0 306.057495 42524.0 307.065369 13660.0 322.089935 38169.0 324.069519 3940.0 325.075043 3687.0 340.099365 5650249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103918 PEPMASS=362.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-2-(8-quinolylthio)ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2cccc3cccnc23)cc1OC INCHI=InChI=1S/C19H17NO3S/c1-22-16-9-8-14(11-17(16)23-2)15(21)12-24-18-7-3-5-13-6-4-10-20-19(13)18/h3-11H,12H2,1-2H3 INCHIAUX=CWULQENCADQNSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103918 SCANS=1484 69.810478 2916.0 82.141792 2615.0 183.011246 23734.0 220.707733 3488.0 233.855621 3184.0 323.219574 3388.0 338.910522 4827.0 362.081299 5908860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103919 PEPMASS=335.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-1-ethyl-3-(2-quinolyl)hydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c(-c2ccc3ccccc3n2)cc2cc(Cl)ccc21 INCHI=InChI=1S/C20H15ClN2O/c1-2-23-19-10-8-15(21)11-14(19)12-16(20(23)24)18-9-7-13-5-3-4-6-17(13)22-18/h3-12H,2H2,1H3 INCHIAUX=DWWSVMWTENFSPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103919 SCANS=1485 55.542339 2634.0 56.7262 2939.0 73.942047 3546.0 81.466537 3183.0 92.364754 3859.0 104.268173 4457.0 112.242241 3402.0 118.630882 2754.0 128.526901 3016.0 129.608276 2796.0 212.115387 3957.0 246.574951 2998.0 278.062225 4953.0 289.051758 7709.0 293.61322 3511.0 300.122284 3559.0 306.055206 4809.0 307.062347 1303885.0 334.085999 7195.0 335.093567 7834777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103920 PEPMASS=357.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-1-ethyl-3-(2-quinolyl)hydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c(-c2ccc3ccccc3n2)cc2cc(Cl)ccc21 INCHI=InChI=1S/C20H15ClN2O/c1-2-23-19-10-8-15(21)11-14(19)12-16(20(23)24)18-9-7-13-5-3-4-6-17(13)22-18/h3-12H,2H2,1H3 INCHIAUX=DWWSVMWTENFSPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103920 SCANS=1486 59.680859 2228.0 59.827099 2482.0 60.531391 2273.0 63.51886 2621.0 69.809723 2721.0 70.347366 2536.0 73.944763 2389.0 74.095222 2801.0 74.272667 2603.0 80.717102 2325.0 90.976913 33164.0 140.822998 2648.0 158.964096 9508.0 220.934525 33360.0 288.921234 31292.0 355.771729 2925.0 357.0755 2603906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103921 PEPMASS=249.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nccs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C11H8N2O3S/c14-10(13-11-12-3-4-17-11)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2,(H,12,13,14) INCHIAUX=VYIAGACEPAYPHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103921 SCANS=1487 63.023602 5743.0 65.039017 9553.0 68.997383 5342.0 76.682404 2740.0 102.001167 4713.0 124.167183 3172.0 126.995743 43134.0 131.142151 3033.0 135.92244 2860.0 148.553543 4708.0 149.023163 6330392.0 231.021606 83638.0 248.018738 3846.0 249.032318 3249717.0 257.08075 3635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103922 PEPMASS=247.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nccs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C11H8N2O3S/c14-10(13-11-12-3-4-17-11)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2,(H,12,13,14) INCHIAUX=VYIAGACEPAYPHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103922 SCANS=1488 52.209202 2181.0 57.975071 2612.0 64.04055 2305.0 65.774559 2062.0 67.888397 2324.0 82.409637 3026.0 88.730171 2329.0 93.034431 17371.0 97.9944 10705.0 99.002327 22322.0 112.985291 4229.0 116.92849 27580.0 119.802834 2145.0 121.029083 4409.0 127.951347 2663.0 130.992172 9461.0 176.998383 3160.0 178.948868 11639.0 180.989532 37821.0 185.035599 2924.0 189.03038 86370.0 200.86171 2154.0 200.880096 17749.0 204.763275 2467.0 217.009048 2881.0 220.006271 2532.0 240.670578 2397.0 246.98407 48071.0 247.017944 751158.0 294.04541 2277.0 310.036987 2558.0 487.160431 2511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103923 PEPMASS=271.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nccs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C11H8N2O3S/c14-10(13-11-12-3-4-17-11)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2,(H,12,13,14) INCHIAUX=VYIAGACEPAYPHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103923 SCANS=1489 53.95023 2253.0 54.052799 2181.0 56.523579 1891.0 58.490349 2061.0 58.567451 2219.0 59.010361 2106.0 63.879261 2142.0 66.738136 1975.0 82.411163 2225.0 88.906433 2149.0 91.733414 2228.0 104.279251 2601.0 120.042442 2728.0 144.059082 2258.0 174.835129 2180.0 217.58847 2492.0 238.886139 3392.0 242.604324 2368.0 245.390182 4388.0 247.869339 4592.0 247.894684 4117.0 271.014191 352730.0 402.205048 2402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103924 PEPMASS=289.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-.beta.-naphthoflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-15-8-4-3-7-14(15)18-11-16(21)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11,20H INCHIAUX=QEXQTLSRHJGDRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103924 SCANS=1490 50.108189 2893.0 63.889912 2676.0 69.717728 3521.0 90.976761 43932.0 91.054543 78894.0 92.368561 4763.0 103.054916 3911.0 104.274773 3373.0 115.054672 7211.0 119.049301 123806.0 139.712341 3269.0 143.049042 11991.0 145.028625 18171.0 149.984497 3553.0 167.557312 3010.0 171.04422 894173.0 189.055435 25933.0 202.077133 5762.0 203.084579 4987.0 215.08638 5282.0 220.934799 31759.0 223.34491 3616.0 233.094894 5934.0 247.075424 15160.0 261.090179 15215.0 271.074036 15932.0 287.820099 6611.0 288.076874 12519.0 289.085785 10705029.0 290.361572 4904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103925 PEPMASS=287.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-.beta.-naphthoflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-15-8-4-3-7-14(15)18-11-16(21)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11,20H INCHIAUX=QEXQTLSRHJGDRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103925 SCANS=1491 75.732147 3217.0 86.294571 2850.0 88.456177 2668.0 104.289787 3524.0 117.034691 1082969.0 136.216736 4757.0 139.42041 2935.0 143.050415 101370.0 161.024323 61235.0 167.050293 232837.0 241.065781 13464.0 243.081345 31113.0 245.061157 5572.0 258.91864 5222.0 259.076721 1054681.0 268.903107 4175.0 269.059631 24773.0 286.065521 7134.0 287.071777 8317193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103926 PEPMASS=311.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-.beta.-naphthoflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-15-8-4-3-7-14(15)18-11-16(21)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11,20H INCHIAUX=QEXQTLSRHJGDRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103926 SCANS=1492 66.25206 2000.0 71.622108 1989.0 98.376122 2626.0 104.279579 2404.0 108.695923 2574.0 130.030807 2139.0 134.608032 2347.0 174.801041 2369.0 209.116257 3869.0 237.112518 3954.0 242.916794 2530.0 255.122086 3326.0 311.067108 426339.0 311.180298 9460.0 311.218597 13743.0 329.077087 19038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103927 PEPMASS=575.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-.beta.-naphthoflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-15-8-4-3-7-14(15)18-11-16(21)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11,20H INCHIAUX=QEXQTLSRHJGDRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103927 SCANS=1493 56.182369 2249.0 58.116779 2490.0 69.284348 3274.0 73.956734 2497.0 84.028183 3007.0 92.380569 3461.0 125.879669 2881.0 136.217896 2874.0 173.236084 2410.0 287.072693 11717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103928 PEPMASS=412.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[e]1,4-dioxan-6-yl)-2-(5,8-dimethoxy-4-methyl(2-quinolylthio))et han-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c2c(C)cc(SCC(=O)c3ccc4c(c3)OCCO4)nc12 INCHI=InChI=1S/C22H21NO5S/c1-13-10-20(23-22-18(26-3)7-6-17(25-2)21(13)22)29-12-15(24)14-4-5-16-19(11-14)28-9-8-27-16/h4-7,10-11H,8-9,12H2,1-3H3 INCHIAUX=XDKPJORTLMXBSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103928 SCANS=1494 50.68782 2769.0 51.94244 3104.0 64.291183 3335.0 73.956841 3153.0 82.398178 3278.0 82.403053 3102.0 92.383636 3493.0 106.870789 3301.0 121.064758 4114.0 149.046295 7627.0 149.059631 160377.0 163.038742 1719011.0 172.939423 3304.0 177.054382 16874.0 193.031509 24663.0 202.08551 5381.0 206.06311 6854.0 215.521439 4650.0 216.047699 21703.0 217.056244 6990.0 218.026749 86221.0 220.042358 91376.0 231.07135 7612.0 233.050034 49269.0 234.057907 308291.0 235.066071 14027.0 236.073395 19107.0 246.021439 107115.0 248.073517 386082.0 248.267212 3351.0 249.081787 19795.0 249.745132 3561.0 276.067719 66979.0 277.106598 4920.0 346.106232 13457.0 356.091522 7829.0 361.134308 4188.0 364.063538 19195.0 364.117523 29609.0 378.132141 6383.0 379.141113 19225.0 382.073364 232758.0 397.09729 29259.0 412.120544 6122629.0 438.016052 3855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103929 PEPMASS=434.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[e]1,4-dioxan-6-yl)-2-(5,8-dimethoxy-4-methyl(2-quinolylthio))et han-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c2c(C)cc(SCC(=O)c3ccc4c(c3)OCCO4)nc12 INCHI=InChI=1S/C22H21NO5S/c1-13-10-20(23-22-18(26-3)7-6-17(25-2)21(13)22)29-12-15(24)14-4-5-16-19(11-14)28-9-8-27-16/h4-7,10-11H,8-9,12H2,1-3H3 INCHIAUX=XDKPJORTLMXBSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103929 SCANS=1495 55.18911 3004.0 92.383324 3202.0 256.039948 138146.0 257.047363 15561.0 371.074707 26922.0 386.099426 56370.0 401.122864 38076.0 404.055542 770233.0 419.078888 104393.0 434.102539 3424313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103930 PEPMASS=388.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trimebutine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103930 SCANS=1496 52.44693 3751.0 56.224369 3191.0 62.931839 3766.0 65.038986 4668.0 79.054382 7293.0 81.069969 8880.0 82.401466 3808.0 91.054367 283253.0 103.054092 7110.0 109.064781 38381.0 113.023178 4589.0 115.054604 7670.0 116.061943 33689.0 124.052277 6272.0 128.046555 6823.0 129.069778 81970.0 131.085526 3441445.0 133.065948 4236.0 137.024109 3724.0 137.059708 32822.0 138.067795 39669.0 139.075577 44478.0 141.018127 19199.0 143.070892 3630.0 152.046738 46726.0 154.062378 771224.0 156.041656 28687.0 169.085861 413995.0 176.143524 16325.0 181.085083 3879.0 195.065125 5618605.0 198.052078 187665.0 213.075577 1916106.0 225.076569 14213.0 320.461914 3596.0 325.143158 22060.0 328.129578 5071.0 343.153595 4623472.0 388.211304 1045616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103931 PEPMASS=311.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OC)cc1)O2 INCHI=InChI=1S/C18H14O5/c1-21-13-6-3-11(4-7-13)9-16-17(19)14-10-12(18(20)22-2)5-8-15(14)23-16/h3-10H,1-2H3/b16-9+ INCHIAUX=ZCBCTXMTRVPDRE-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103931 SCANS=1497 59.691879 3274.0 75.271851 2817.0 76.573868 2994.0 79.054283 6829.0 91.054192 21995.0 92.062271 2905.0 92.373001 3937.0 96.479637 3294.0 96.875542 2938.0 103.054047 15401.0 104.277557 3872.0 105.069969 46732.0 107.049141 166975.0 118.041313 438414.0 121.027931 7474.0 121.064613 4307.0 130.063965 3848.0 131.049149 8171.0 132.056824 18539.0 133.027863 4669.0 133.064758 95872.0 135.043884 13443.0 136.201889 3485.0 138.994507 65682.0 139.505753 4246.0 149.059692 4987.0 151.039429 4451.0 156.080963 42210.0 165.070068 4020.0 168.094193 3972.0 172.099686 14194.0 173.023468 3527.0 178.0784 5594.0 179.033798 274343.0 179.084854 34901.0 180.092697 8321.0 181.064575 14116.0 189.05484 26951.0 195.079361 17174.0 196.036499 94322.0 196.088013 62675.0 205.049515 240212.0 206.071381 4394.0 209.058655 14850.0 211.074661 4388.0 211.112137 61648.0 218.057465 16958.0 221.059128 16266.0 223.075317 45245.0 224.082932 130398.0 227.068008 4178.0 232.254761 3510.0 235.074753 17196.0 236.047119 8108.0 237.054123 16430.0 249.053741 4628.0 251.070007 187497.0 252.077637 57190.0 255.100937 84166.0 267.06546 20109.0 267.096436 4361.0 268.072876 68996.0 279.064941 495956.0 280.069855 14625.0 281.080353 14411.0 283.09549 19652.0 293.080963 14483.0 295.059479 136731.0 296.067688 294910.0 303.773468 3748.0 309.67926 21269.0 310.080048 16032.0 311.091003 11595607.0 312.513763 17576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103932 PEPMASS=310.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OC)cc1)O2 INCHI=InChI=1S/C18H14O5/c1-21-13-6-3-11(4-7-13)9-16-17(19)14-10-12(18(20)22-2)5-8-15(14)23-16/h3-10H,1-2H3/b16-9+ INCHIAUX=ZCBCTXMTRVPDRE-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103932 SCANS=1498 51.540562 2679.0 76.77784 2357.0 77.375061 2380.0 81.473862 2368.0 82.394318 2605.0 83.39917 2625.0 131.651093 3000.0 132.057083 33282.0 137.122955 2739.0 203.711456 2429.0 229.193695 2629.0 251.070618 5548.0 257.505554 2878.0 267.064453 17776.0 274.346405 2986.0 279.06485 442096.0 282.088562 13439.0 284.067139 25268.0 286.920654 4621.0 295.020996 2772.0 295.05954 92749.0 309.075287 493126.0 310.082916 1254582.0 310.237762 14762.0 311.092041 29367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103933 PEPMASS=342.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-bromoquinazolin-4-yl)(6-ethyl-2-methylphenyl)amine, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1Nc1ncnc2ccc(Br)cc12 INCHI=InChI=1S/C17H16BrN3/c1-3-12-6-4-5-11(2)16(12)21-17-14-9-13(18)7-8-15(14)19-10-20-17/h4-10H,3H2,1-2H3,(H,19,20,21) INCHIAUX=LNASKCCHIBGXKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103933 SCANS=1499 51.99688 3292.0 66.74176 4127.0 82.39418 4027.0 91.054337 4594.0 96.524063 3481.0 108.080673 4233.0 108.896294 3247.0 117.069794 5843.0 119.072952 19400.0 119.085373 37213.0 124.094627 3116.0 134.096298 472328.0 136.111435 6197.0 142.041153 4092.0 146.096359 5540.0 152.064911 2970.0 167.055511 3364.0 170.341125 4082.0 172.618439 3495.0 208.970566 382492.0 213.577072 3931.0 223.981232 5403.0 231.089783 4607.0 233.107407 6508.0 236.13063 18091.0 246.116058 27284.0 248.116028 6103.0 295.992523 6660.0 297.00061 38845.0 297.99411 6353.0 300.026367 4574.0 310.011047 26783.0 311.018066 23993.0 312.013275 52224.0 313.018372 38819.0 314.028015 342926.0 325.03421 33832.0 326.028717 32483.0 327.035217 91740.0 342.059418 11420845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103934 PEPMASS=340.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6-bromoquinazolin-4-yl)(6-ethyl-2-methylphenyl)amine, chloride CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1Nc1ncnc2ccc(Br)cc12 INCHI=InChI=1S/C17H16BrN3/c1-3-12-6-4-5-11(2)16(12)21-17-14-9-13(18)7-8-15(14)19-10-20-17/h4-10H,3H2,1-2H3,(H,19,20,21) INCHIAUX=LNASKCCHIBGXKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103934 SCANS=1500 58.286812 3131.0 67.848 3240.0 70.003113 3284.0 78.918747 2269768.0 82.40625 3401.0 83.448021 3256.0 100.081917 2885.0 104.096916 3148.0 104.29409 3869.0 105.457939 2970.0 108.201263 2946.0 157.981537 3448.0 169.110626 3158.0 203.637558 3624.0 215.640411 3999.0 260.119904 14281.0 313.03479 526186.0 338.407288 4512.0 339.037903 4668.0 340.045654 11867145.0 701.725891 3785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103935 PEPMASS=376.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6-bromoquinazolin-4-yl)(6-ethyl-2-methylphenyl)amine, chloride CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1Nc1ncnc2ccc(Br)cc12 INCHI=InChI=1S/C17H16BrN3/c1-3-12-6-4-5-11(2)16(12)21-17-14-9-13(18)7-8-15(14)19-10-20-17/h4-10H,3H2,1-2H3,(H,19,20,21) INCHIAUX=LNASKCCHIBGXKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103935 SCANS=1501 54.69458 2093.0 55.15649 2275.0 63.05159 1982.0 73.958183 2701.0 77.296448 2273.0 78.918907 15851.0 81.207031 2522.0 82.405403 2682.0 91.834 2528.0 97.846458 2330.0 104.292236 3484.0 109.377609 2413.0 109.761223 2259.0 121.374268 2594.0 124.180237 2171.0 132.059799 2322.0 139.706253 1992.0 191.609222 2348.0 211.680481 2531.0 239.903412 2700.0 257.917786 2452.0 313.037811 6940.0 340.045868 318497.0 390.720917 2331.0 484.105774 3031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103936 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103936 SCANS=1502 50.468479 3939.0 61.48283 3444.0 66.743301 5222.0 68.997589 30559.0 75.653236 4104.0 77.03981 3732.0 82.402328 3200.0 84.775009 4183.0 84.959557 4584.0 89.060913 4850.0 92.376503 4110.0 94.674744 4399.0 103.054047 21432.0 104.286247 4902.0 105.033669 6058.0 111.044617 5034.0 129.033386 90516.0 137.023331 144720.0 153.070374 6560.0 155.033585 45687.0 155.085129 9030.0 165.06842 5177.0 171.080811 8577.0 211.075577 9412.0 215.919632 7542.0 222.070023 5889.0 238.061478 18509.0 238.121094 17379.0 239.069946 29157190.0 240.024246 17167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103937 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103937 SCANS=1503 54.185108 3061.0 67.867126 3533.0 68.322739 3162.0 68.997543 25777.0 73.391457 3257.0 95.012581 5814.0 103.054314 17613.0 105.03405 3726.0 129.033508 68751.0 137.023331 115271.0 142.519379 4062.0 153.070328 7434.0 155.0336 36626.0 155.084091 4942.0 171.081573 7518.0 177.070877 4285.0 183.081131 6982.0 196.021103 4294.0 208.258759 18412.0 211.075165 16042.0 215.920349 5161.0 237.052124 4167.0 238.059189 11662.0 238.105606 4716.0 239.070068 21887282.0 240.039871 6095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103938 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103938 SCANS=1504 66.5513 2854.0 73.968422 5517.0 91.019012 7219.0 92.90979 3781.0 111.069359 2932.0 135.008621 17023.0 153.018814 3431.0 159.012711 3842.0 165.071304 6195.0 172.42836 3338.0 181.065399 8273.0 193.066177 42724.0 208.052521 39084.0 209.061157 43893.0 236.047058 11807.0 236.103775 5033.0 237.055817 15735236.0 238.014053 5522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103939 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103939 SCANS=1505 54.236309 2561.0 59.27515 2926.0 79.946983 2369.0 102.66172 2639.0 104.298851 3382.0 125.698067 2379.0 181.066391 2643.0 193.065704 11339.0 208.05249 11166.0 209.060486 11566.0 237.05545 4366654.0 254.804413 2913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103940 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103940 SCANS=1506 65.728813 2060.0 65.962891 2093.0 70.10347 2123.0 76.389931 2031.0 84.959793 2657.0 92.370697 2840.0 94.779297 2086.0 104.280792 3245.0 203.527878 2312.0 237.907867 12175.0 255.916061 2501.0 261.05191 361118.0 261.105194 13990.0 261.134796 28540.0 261.182587 21504.0 279.062347 11038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103941 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103941 SCANS=1507 56.717541 2167.0 60.536541 3149.0 60.849178 2103.0 62.606339 1906.0 73.318497 1917.0 104.285057 2177.0 142.220642 2141.0 154.761566 2222.0 237.908417 5017.0 261.052032 313923.0 279.062927 10627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103942 PEPMASS=475.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103942 SCANS=1508 59.753071 2284.0 62.870369 2647.0 63.59927 2269.0 92.397629 2576.0 136.235229 3284.0 183.187897 2756.0 237.055817 267083.0 343.00473 2804.0 460.517792 2642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103943 PEPMASS=475.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103943 SCANS=1509 64.920174 2568.0 73.959084 3383.0 86.584244 2243.0 93.203697 2617.0 104.296249 2605.0 134.423767 2555.0 136.219147 3094.0 167.3461 2330.0 237.05571 123265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103944 PEPMASS=285.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-[(2-methylpiperidyl)methyl]quinolin-4-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCC1C INCHI=InChI=1S/C18H24N2O/c1-12-7-6-9-15-17(12)19-14(3)16(18(15)21)11-20-10-5-4-8-13(20)2/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,21) INCHIAUX=BKKMOZKDUDRLCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103944 SCANS=1510 55.054649 4316.0 56.941002 3976.0 73.937042 3579.0 80.686691 3816.0 83.086082 6823.0 100.112007 4744458.0 103.342751 3957.0 158.096466 6943.0 171.067383 6249.0 185.43309 8448.0 186.091064 13683694.0 186.752747 6511.0 283.946014 5228.0 285.195496 7317083.0 286.450409 4530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103945 PEPMASS=283.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-[(2-methylpiperidyl)methyl]quinolin-4-ol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCC1C INCHI=InChI=1S/C18H24N2O/c1-12-7-6-9-15-17(12)19-14(3)16(18(15)21)11-20-10-5-4-8-13(20)2/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,21) INCHIAUX=BKKMOZKDUDRLCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103945 SCANS=1511 92.390137 2688.0 118.664642 2325.0 128.167847 2281.0 152.97789 3145.0 173.604462 2174.0 174.291672 2155.0 185.084335 38986.0 186.0923 17284.0 217.050873 2761.0 217.074646 153460.0 283.181671 738573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103946 PEPMASS=319.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-[(2-methylpiperidyl)methyl]quinolin-4-ol CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCC1C INCHI=InChI=1S/C18H24N2O/c1-12-7-6-9-15-17(12)19-14(3)16(18(15)21)11-20-10-5-4-8-13(20)2/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,21) INCHIAUX=BKKMOZKDUDRLCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103946 SCANS=1512 66.746887 2077.0 71.321938 2190.0 90.486504 2157.0 92.203484 2430.0 104.293556 2421.0 118.660057 2394.0 130.049515 3056.0 283.181061 29716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103947 PEPMASS=350.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(4-phenyl-1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-die n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(c2nc(-c3ccccc3)cs2)C1 INCHI=InChI=1S/C20H19N3OS/c24-19-8-4-7-18-16-9-14(11-23(18)19)10-22(12-16)20-21-17(13-25-20)15-5-2-1-3-6-15/h1-8,13-14,16H,9-12H2 INCHIAUX=XCDZJIWBECRVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103947 SCANS=1513 56.859329 2567.0 57.80048 2683.0 135.025131 4104.0 160.075287 252539.0 162.037125 38787.0 174.090622 15799.0 177.047928 15004.0 184.391739 2865.0 189.048187 13369.0 189.10199 62774.0 191.063187 97131.0 191.117203 3492.0 203.063354 297851.0 218.590424 2784.0 232.87471 3476.0 255.094437 3598.0 307.077454 3979.0 308.082123 4564.0 349.122253 6544.0 350.131348 5147450.0 350.632477 55138.0 351.136536 16995.0 351.8367 3136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103948 PEPMASS=372.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(4-phenyl-1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-die n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(c2nc(-c3ccccc3)cs2)C1 INCHI=InChI=1S/C20H19N3OS/c24-19-8-4-7-18-16-9-14(11-23(18)19)10-22(12-16)20-21-17(13-25-20)15-5-2-1-3-6-15/h1-8,13-14,16H,9-12H2 INCHIAUX=XCDZJIWBECRVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103948 SCANS=1514 52.055321 3334.0 56.294109 2859.0 63.204739 2845.0 64.017593 3027.0 92.408371 3292.0 92.419792 2892.0 124.21804 3034.0 128.363754 3176.0 136.701889 2867.0 137.05162 2882.0 161.639862 2791.0 165.054565 34867.0 184.476151 3125.0 194.027054 13069.0 209.856796 6624.0 219.037872 3144.0 275.580322 3317.0 372.113281 7229294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103949 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetramethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3 INCHIAUX=IEWBNRYNNVFPME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103949 SCANS=1515 52.167629 8443.0 56.40649 6513.0 67.254227 6999.0 83.866943 15762.0 104.275818 7899.0 110.617897 9652.0 113.22538 7904.0 121.02816 17946.0 121.064377 7886.0 135.043808 55000.0 138.067612 12140.0 149.023071 8359.0 149.059753 9132.0 151.03891 76215.0 151.074799 11505.0 163.038559 33673.0 165.018021 12848.0 165.054703 101464.0 166.021362 28008.0 167.022812 18047.0 177.054398 78885.0 177.421021 9332.0 178.061447 74448.0 185.385651 7560.0 239.070572 10939.0 240.233704 12297.0 241.085693 40456.0 253.084076 11174.0 257.080353 51643.0 267.063263 97445.0 269.07901 129341.0 270.049133 11919.0 271.058807 12822.0 281.043915 49669.0 281.080139 58037.0 282.055176 18404.0 282.086456 140307.0 283.061584 66465.0 283.095001 12929.0 285.075195 1348992.0 286.081818 33768.0 287.080688 40215.0 287.130035 15454.0 295.058685 65602.0 297.075195 407438.0 298.08017 16745.0 299.090942 340207.0 300.062164 26482.0 300.098267 194674.0 309.074127 41266.0 310.082245 32913.0 311.090057 54280.0 312.060364 15495.0 313.069824 3666574.0 314.04541 7617.0 314.078156 359910.0 327.08548 2142431.0 328.093414 13368501.0 341.104431 16352.0 343.11673 48560956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103950 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetramethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3 INCHIAUX=IEWBNRYNNVFPME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103950 SCANS=1516 69.661652 28812.0 82.393494 29580.0 88.804161 25756.0 92.371033 45849.0 92.553459 23276.0 130.25058 22544.0 136.200806 24968.0 180.693741 25522.0 192.765594 25252.0 194.19397 29084.0 210.169403 35349.0 335.052399 60812.0 350.075531 3163421.0 365.098999 88389224.0 383.109497 750668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103951 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetramethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3 INCHIAUX=IEWBNRYNNVFPME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103951 SCANS=1517 92.366333 3215.0 92.415787 2888.0 115.667877 3022.0 129.914215 2616.0 155.156143 2488.0 188.917374 3349.0 206.92894 3654.0 233.227554 2636.0 335.056702 3002.0 350.076324 107765.0 365.09964 3166281.0 383.109131 24774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103952 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetramethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3 INCHIAUX=IEWBNRYNNVFPME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103952 SCANS=1518 104.263153 4624.0 113.809288 3098.0 129.908234 2908.0 135.044861 5592.0 136.188446 3838.0 151.039459 6519.0 165.055389 5266.0 169.700043 3456.0 177.055664 4013.0 178.062637 7050.0 240.232574 6374.0 257.082642 4969.0 267.065369 14549.0 269.080811 20912.0 281.044891 3723.0 281.081024 3548.0 282.088654 12052.0 283.059937 12645.0 285.0755 185855.0 297.076263 45119.0 299.09201 45787.0 300.063568 6678.0 300.099487 23482.0 311.09082 6250.0 313.070465 515636.0 314.07843 57292.0 327.086212 291234.0 328.002655 13502.0 328.094208 1904518.0 343.117645 7419584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103953 PEPMASS=268.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxyethyl)methylamino]-1,3,9-trimethyl-1,3-dihydropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CCO)c1nc2c(=O)n(C)c(=O)n(C)c2n1C INCHI=InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-7-8(14(10)2)15(3)11(19)16(4)9(7)18/h17H,5-6H2,1-4H3 INCHIAUX=QKADZAXCSWVQKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103953 SCANS=1519 56.050091 6354.0 58.065681 39934.0 59.918549 3247.0 66.745659 4306.0 80.42485 4154.0 82.403053 3802.0 83.060631 60221.0 86.060341 337634.0 88.075996 15285.0 92.383011 5878.0 97.076393 4144.0 100.075958 8444.0 101.071121 30699.0 101.305267 3827.0 104.292717 4517.0 108.056084 5788.0 109.076103 5788.0 111.055298 95645.0 124.070572 4433.0 124.08696 117506.0 127.086418 8092.0 136.086395 35787.0 136.221252 5069.0 137.071472 8325.0 139.09787 23127.0 142.097321 4427.0 150.065781 6010.0 151.062027 8009.0 152.082016 8724.0 153.113708 27129.0 154.0979 52419.0 155.082153 8265.0 165.077545 25821.0 165.113342 63857.0 166.084366 5755.0 167.092392 42461.0 168.076782 184288.0 178.085434 48598.0 181.0728 33134.0 183.124069 124504.0 184.108124 5083.0 193.073532 28198.0 193.108429 788473.0 194.080063 24290.0 195.087616 72139.0 206.081284 5523.0 207.087891 35309.0 208.080185 55021.0 209.08992 122081.0 210.474533 9917.0 211.082794 16653.0 211.118881 368243.0 219.087677 6905.0 220.082733 17622.0 221.090881 7018.0 222.098511 430617.0 223.106415 3906161.0 224.114273 214677.0 235.106186 376153.0 236.112534 6090.0 238.129074 24032.0 250.1297 1505663.0 253.11676 755503.0 255.094543 7487.0 266.981323 4868.0 267.012726 5990.0 268.140289 23261762.0 269.303833 4288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103954 PEPMASS=267.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxyethyl)methylamino]-1,3,9-trimethyl-1,3-dihydropurine-2,6-dione CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CCO)c1nc2c(=O)n(C)c(=O)n(C)c2n1C INCHI=InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-7-8(14(10)2)15(3)11(19)16(4)9(7)18/h17H,5-6H2,1-4H3 INCHIAUX=QKADZAXCSWVQKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103954 SCANS=1520 53.29826 2286.0 58.065639 2950.0 60.252071 2884.0 90.313629 2713.0 92.391068 2841.0 122.071373 50099.0 130.147049 2545.0 179.092667 54997.0 179.108917 2598.0 180.720917 2821.0 193.072632 15143.0 194.079803 6425.0 195.087372 29740.0 202.896683 4159.0 206.080124 4465.0 207.08757 17643.0 208.095657 1141508.0 218.080307 3529.0 220.906357 15951.0 221.090591 2705.0 222.098495 48402.0 223.106415 453284.0 234.098557 16796.0 236.11409 744307.0 237.121887 298886.0 249.122803 36236.0 250.131058 13137.0 252.109772 17839.0 252.873047 4096.0 254.125031 5396.0 267.132568 2051444.0 268.14032 26130.0 269.111725 45315.0 304.145691 3021.0 552.129761 3114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103955 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=noscapine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103955 SCANS=1521 71.906059 6956.0 73.622818 9487.0 73.626457 6566.0 91.054512 39079.0 91.649193 5773.0 93.069878 10342.0 119.049362 37779.0 121.064972 93933.0 149.059097 50732.0 151.075439 11900.0 165.054932 94718.0 175.075211 25777.0 177.054001 9032.0 179.070114 1251900.0 189.055038 40582.0 190.062637 12756.0 190.087036 12912.0 191.070831 40299.0 193.049881 76632.0 204.065659 49295.0 205.050552 31846.0 205.072861 419087.0 206.080978 836216.0 208.400833 9837.0 218.080551 154404.0 219.088867 200231.0 220.096588 19179322.0 221.10582 48422.0 235.07515 28626.0 236.091339 14583.0 237.093002 11545.0 239.104736 10892.0 247.076965 12808.0 248.09108 176531.0 249.056442 7588.0 249.091217 31722.0 251.068146 9966.0 252.077271 14342.0 261.057465 9217.0 262.061737 33674.0 263.068146 83642.0 264.07785 78328.0 265.054352 11107.0 265.085114 51593.0 266.093567 27687.0 267.102509 52379.0 269.117432 8834.0 274.062469 37863.0 275.069183 30894.0 276.079163 50431.0 277.0495 29800.0 277.085907 74164.0 278.056519 11540.0 278.089966 12591.0 279.064911 43168.0 279.101318 41887.0 280.071808 168519.0 281.079468 24995.0 281.115662 11478.0 282.090057 14100.0 285.111908 10125.0 289.051208 8575.0 290.05484 18265.0 291.064301 106222.0 292.072418 166348.0 293.078979 80360.0 294.088287 46966.0 295.06192 25688.0 295.09552 389595.0 296.104614 27506.0 297.077606 9799.0 297.111359 33476.0 302.057251 9114.0 303.064453 32020.0 304.071594 65532.0 305.079773 139965.0 306.052277 144094.0 306.088745 27037.0 307.059692 153714.0 307.096527 147371.0 308.067963 71659.0 308.104614 61140.0 309.074554 89473.0 309.110992 14827.0 310.082764 164652.0 312.098083 76736.0 313.10437 25459.0 317.04245 8036.0 319.059326 107647.0 320.063507 69891.0 321.075226 132018.0 321.113953 10734.0 322.083191 357228.0 323.090637 1247971.0 324.098297 256645.0 325.106323 479081.0 326.076569 8045.0 327.085632 13455.0 327.120361 67334.0 332.068146 82703.0 333.072144 8994.0 334.04364 16730.0 334.082672 331051.0 335.054413 67078.0 335.091705 121205.0 336.061554 10775.0 336.099152 12326.0 337.069702 72343.0 337.107544 41181.0 338.076538 230300.0 339.122314 41358.0 340.094635 27716.0 341.101501 33098.0 348.086426 13328.0 349.064331 8856.0 349.107605 27802.0 350.076996 605804.0 351.082306 31274.0 352.08786 168579.0 353.101166 3149426.0 354.130646 11807.0 355.117279 96407.0 356.085144 9895.0 362.102325 23828.0 363.10968 46530.0 364.121399 12338.0 365.101105 751466.0 366.096954 198383.0 367.117706 9440.0 368.09198 10231.0 368.150269 14626.0 371.112427 56080.0 378.131592 74637.0 381.119202 245601.0 383.109741 97321.0 396.143738 218280.0 399.130188 35502.0 414.1539 26224706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103956 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=noscapine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103956 SCANS=1522 50.850941 3242.0 57.23941 3480.0 73.952888 3772.0 76.58094 3196.0 85.582977 2952.0 91.054062 4034.0 98.566841 3074.0 104.285454 4033.0 121.064583 13036.0 132.156891 3525.0 149.059067 6251.0 164.046982 3371.0 165.055008 5399.0 179.069992 176916.0 191.07016 7235.0 193.048676 13560.0 204.065506 4958.0 205.072968 66796.0 206.080811 129523.0 218.08049 24757.0 219.088364 37638.0 220.096451 3032012.0 248.0914 25593.0 250.142899 4218.0 262.062195 4380.0 263.06842 13238.0 264.077972 13502.0 265.084778 4961.0 267.100525 6396.0 274.064087 3693.0 276.076538 13965.0 277.086517 6652.0 279.065063 5286.0 279.099915 3911.0 280.072174 32859.0 291.063171 14937.0 292.073578 27834.0 293.079529 7012.0 294.087524 4187.0 295.060638 7231.0 295.094818 64178.0 296.104492 3997.0 297.111206 5650.0 303.063568 4192.0 304.071564 7086.0 305.081665 24890.0 306.050598 25602.0 307.059143 26386.0 307.096313 26897.0 308.065765 19261.0 308.102997 6249.0 309.075348 20001.0 310.083069 18129.0 312.098206 14331.0 313.103668 4000.0 319.059418 6475.0 320.066284 7727.0 321.074219 24128.0 322.08255 58921.0 323.058655 10500.0 323.090759 209597.0 324.098389 36850.0 325.105927 78242.0 327.12085 5994.0 332.066742 16173.0 334.082916 57752.0 335.054504 14302.0 335.093445 24024.0 337.069214 6942.0 338.076752 37064.0 339.124054 5507.0 350.076965 114917.0 351.082428 6627.0 352.094421 28974.0 353.100891 534212.0 355.117554 14889.0 363.111511 5487.0 365.100861 126256.0 366.097534 34195.0 371.112701 12645.0 378.133759 7424.0 381.11853 40868.0 383.112823 12463.0 396.144012 43746.0 399.128418 4219.0 411.982544 4039.0 414.153656 4663519.0 416.34375 4638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103957 PEPMASS=436.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=noscapine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103957 SCANS=1523 65.153236 3377.0 66.740097 4466.0 73.959 3270.0 82.39666 3578.0 91.681793 3561.0 92.371979 4003.0 94.544868 3436.0 128.37056 3729.0 136.208405 4241.0 141.8134 3442.0 157.96553 3279.0 205.073242 147641.0 217.046494 100080.0 219.08844 3862.0 220.096573 8559679.0 220.945557 3467.0 260.088593 6036.0 291.871277 3959.0 296.230286 3965.0 332.087738 27154.0 346.104675 6940.0 347.112061 8736.0 360.121704 14368.0 362.099152 5241.0 374.098145 14704.0 376.078705 39398.0 391.100891 61252.0 404.109528 7454.0 406.125397 653526.0 436.135986 3966329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103958 PEPMASS=436.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=noscapine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103958 SCANS=1524 50.907982 3072.0 54.144489 2775.0 54.222111 2529.0 73.952553 3987.0 82.399963 2735.0 123.36322 3033.0 124.321854 2631.0 131.328247 3144.0 153.316711 3147.0 157.967606 4047.0 165.069946 2516.0 166.205322 2652.0 181.819687 3192.0 205.07251 36165.0 217.046631 26192.0 220.09639 2472985.0 332.088684 5928.0 338.696045 3353.0 347.11322 5503.0 374.101379 3384.0 376.076599 10024.0 391.100494 13408.0 406.124817 190118.0 413.651672 3164.0 436.135498 1191385.0 436.805542 3254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103959 PEPMASS=428.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1512936 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3CCC4(O)C(CC5C4CC(=O)C4CC(=O)CCC45C)C3CN2C1 INCHI=InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 INCHIAUX=QIIPLDGFOSWORQ-VZORCSEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103959 SCANS=1525 66.344368 4588.0 71.68235 4292.0 82.389374 5394.0 92.369827 4940.0 112.111923 22134.0 131.301712 4958.0 410.306366 63402.0 426.023651 26747.0 428.315155 37823360.0 430.622925 25624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103960 PEPMASS=472.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1512936 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3CCC4(O)C(CC5C4CC(=O)C4CC(=O)CCC45C)C3CN2C1 INCHI=InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 INCHIAUX=QIIPLDGFOSWORQ-VZORCSEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103960 SCANS=1526 67.376762 2549.0 73.961243 2422.0 77.134438 2372.0 78.884163 2381.0 104.468231 2464.0 106.060753 2369.0 110.396477 2884.0 120.494881 2545.0 120.576477 2547.0 122.323967 2798.0 215.291977 3116.0 224.021881 3115.0 462.404449 2723.0 472.30661 25170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103961 PEPMASS=427.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1512936 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3CCC4(O)C(CC5C4CC(=O)C4CC(=O)CCC45C)C3CN2C1 INCHI=InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 INCHIAUX=QIIPLDGFOSWORQ-VZORCSEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103961 SCANS=1527 60.169281 2683.0 71.681747 2796.0 103.107071 2693.0 104.277946 3094.0 114.533417 3264.0 176.073456 3021.0 374.452911 3412.0 425.031891 4949.0 427.302765 4277923.0 428.313324 13082.0 429.596588 4227.0 434.597198 3307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103962 PEPMASS=462.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1512936 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3CCC4(O)C(CC5C4CC(=O)C4CC(=O)CCC45C)C3CN2C1 INCHI=InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 INCHIAUX=QIIPLDGFOSWORQ-VZORCSEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103962 SCANS=1528 53.301479 2295.0 57.190891 2384.0 79.581284 2281.0 81.712837 2639.0 82.133072 2222.0 82.413353 3594.0 91.710373 2373.0 93.286217 2366.0 104.303383 3257.0 125.440804 2439.0 148.332397 2873.0 447.35141 2970.0 462.278595 36129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103963 PEPMASS=310.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-methoxycyclohexyl)[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC2CCCCC2OC)cc(OC)c1OC INCHI=InChI=1S/C17H27NO4/c1-19-14-8-6-5-7-13(14)18-11-12-9-15(20-2)17(22-4)16(10-12)21-3/h9-10,13-14,18H,5-8,11H2,1-4H3 INCHIAUX=CNRAIZKPBXFGHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103963 SCANS=1529 74.396599 4618.0 77.039383 5522.0 79.054337 6888.0 81.034927 5381.0 82.396698 5529.0 90.046707 11263.0 91.053932 20366.0 93.069366 5091.0 95.049942 6416.0 106.041611 13778.0 107.049011 26547.0 109.064583 8298.0 121.065353 9624.0 123.044258 25657.0 128.106918 30329.0 136.052063 39406.0 137.059341 97345.0 138.06752 88325.0 148.051849 413534.0 151.038879 29189.0 165.054932 28896.0 166.062134 68186.0 181.0858 52623692.0 181.715393 9064.0 226.146698 13319.0 254.172974 6409.0 286.920502 8363.0 310.200745 1954593.0 323.206451 7989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103964 PEPMASS=332.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-methoxycyclohexyl)[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC2CCCCC2OC)cc(OC)c1OC INCHI=InChI=1S/C17H27NO4/c1-19-14-8-6-5-7-13(14)18-11-12-9-15(20-2)17(22-4)16(10-12)21-3/h9-10,13-14,18H,5-8,11H2,1-4H3 INCHIAUX=CNRAIZKPBXFGHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103964 SCANS=1530 52.844669 2005.0 62.081211 2181.0 63.33427 2224.0 82.385223 2332.0 92.364517 2895.0 98.047256 2070.0 157.950974 2937.0 332.182922 1122006.0 334.404877 2554.0 350.194183 4717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103965 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,4,5-TRIMETHOXYBENZALDEHYDE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=O INCHI=InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 INCHIAUX=IAJBQAYHSQIQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103965 SCANS=1531 60.472149 2817.0 73.955299 3711.0 79.054543 5770.0 81.070084 4884.0 95.04924 4497.0 96.056961 6461.0 104.291908 3979.0 109.06469 36836.0 111.044159 13736.0 111.080673 4649.0 122.036148 14219.0 123.043953 53520.0 124.052277 24418.0 125.059677 14374.0 126.067261 25625.0 126.964897 4409.0 137.059799 16636.0 138.067505 1747192.0 139.039246 77568.0 139.075348 213667.0 139.086014 4632.0 153.054489 17799.0 154.062347 1800863.0 155.069916 11284.0 162.797318 3933.0 167.034866 82197.0 167.070206 494765.0 168.077438 17075.0 168.517807 3491.0 169.0858 4017299.0 173.977936 3980.0 182.057312 366125.0 195.064697 7101.0 196.366516 5091.0 197.080673 5017099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103966 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,4,5-TRIMETHOXYBENZALDEHYDE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=O INCHI=InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 INCHIAUX=IAJBQAYHSQIQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103966 SCANS=1532 51.629398 3207.0 55.83276 2909.0 60.73996 3242.0 77.307251 2855.0 79.05455 6582.0 81.070267 10514.0 95.049507 5886.0 95.08548 5462.0 96.056969 11415.0 109.064873 26522.0 111.044144 5494.0 122.036407 3638.0 123.04409 30303.0 124.05201 12148.0 125.059937 14509.0 126.06752 17900.0 133.101196 3108.0 134.114319 2645.0 137.060318 6958.0 138.067688 1039170.0 139.039368 50983.0 139.075455 151456.0 153.054459 6659.0 154.062546 1134313.0 155.070175 4682.0 155.975067 5241.0 167.034775 47555.0 167.070419 284604.0 168.077957 12145.0 169.086014 2401157.0 169.657028 3182.0 182.057556 223695.0 195.06456 4651.0 196.22876 2860.0 197.080948 2947550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103967 PEPMASS=196.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,4,5-TRIMETHOXYBENZALDEHYDE CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=O INCHI=InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 INCHIAUX=IAJBQAYHSQIQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103967 SCANS=1533 53.002708 3452.0 53.039268 2492.0 55.01844 4287.0 57.069099 2220.0 68.99736 25302.0 69.033913 2952.0 72.937424 4412.0 79.054367 12536.0 79.100372 3504.0 81.033829 12953.0 83.049187 4116.0 83.930099 18964.0 84.937691 4275.0 89.36644 2322.0 90.917641 2433.0 91.054626 4854.0 93.033546 6176.0 95.012962 5099.0 95.049461 3231.0 101.940277 3872.0 102.947929 6345.0 106.755943 2530.0 107.049248 38509.0 109.028419 300565.0 110.036148 12478.0 111.044083 51556.0 113.963501 49461.0 117.935677 3599.0 118.943176 19563.0 119.950523 11819.0 121.028503 11089.0 121.06517 5582.0 123.043678 5214.0 124.051727 10099.0 125.023148 25777.0 125.059647 35055.0 125.964378 34419.0 127.03875 67270.0 131.950989 18036.0 131.974106 17305.0 135.044006 56709.0 136.051804 4075.0 137.022415 4275.0 137.060059 3258.0 138.067551 17948.0 139.039017 79736.0 139.075272 225225.0 140.046875 12170.0 140.951324 5954.0 142.967468 5465.0 143.974915 12678.0 149.060211 3209.0 149.961731 18578.0 150.06749 564429.0 151.039001 11552.0 151.075546 31096.0 153.054489 52685.0 154.062943 19393.0 154.966202 10974.0 154.990097 3019.0 165.05455 110226.0 165.069458 4918.0 166.062057 2720.0 167.034149 134999.0 167.070084 296159.0 167.972198 4070.0 169.085709 39502.0 172.977386 55388.0 178.062317 221934.0 179.070114 313522.0 181.049377 703747.0 190.987396 9029.0 193.402847 2804.0 195.06517 63114.0 196.072891 823028.0 197.080795 46253.0 198.052261 9950.0 210.050858 5005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103968 PEPMASS=214.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(3-chlorophenyl)-2-[(methylethyl)amino]ethan-1-ol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)NCC(O)c1cccc(Cl)c1 INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=WPRYXHDMUFXECU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103968 SCANS=1534 58.598999 91814.0 64.834068 99628.0 70.769409 108221.0 74.733711 110059.0 91.053902 828014.0 104.290176 118803.0 117.057358 251770.0 118.065041 12805875.0 119.072906 12397029.0 125.015694 183968.0 127.030777 226771.0 154.041687 219343616.0 179.06192 230382.0 195.381439 164537.0 196.088623 234303200.0 196.799301 142850.0 214.099136 94786872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103969 PEPMASS=196.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(3-chlorophenyl)-2-[(methylethyl)amino]ethan-1-ol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)NCC(O)c1cccc(Cl)c1 INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=WPRYXHDMUFXECU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103969 SCANS=1535 51.940441 4174.0 57.196751 3497.0 59.56496 3060.0 63.79184 3460.0 66.734612 3141.0 73.564949 3575.0 83.929916 17271.0 84.937553 4467.0 91.054169 35971.0 101.940376 5258.0 102.948067 7988.0 113.963577 45348.0 116.129143 3156.0 117.935059 8474.0 118.06501 547045.0 118.94297 17476.0 119.072868 542909.0 119.950867 16764.0 125.015823 6669.0 125.964233 35773.0 127.030296 6402.0 131.950623 24714.0 131.973892 15528.0 136.075882 40588.0 137.015259 4918.0 140.951019 17503.0 142.966019 6698.0 143.974457 14195.0 146.974625 3890.0 149.960785 26533.0 152.538223 4153.0 154.041641 8945497.0 154.966248 13477.0 155.973755 4892.0 156.84816 4174.0 172.977371 55867.0 178.122528 61534.0 178.988953 3808.0 179.061722 16110.0 188.114578 3292.0 190.986923 7842.0 196.088577 8573903.0 210.545395 4219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103970 PEPMASS=285.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(4-methylphenyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-5-12(6-4-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=HLJBHGUATQKSAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103970 SCANS=1536 67.018204 8277.0 74.615509 3826.0 104.264481 4172.0 115.054893 5851.0 117.069923 53408.0 119.048691 8779.0 125.014999 17875.0 141.009628 9498.0 143.02475 9362.0 143.049011 56307.0 169.005035 131864.0 178.077652 6864.0 179.085419 5105.0 187.015656 44863.0 191.083786 8998.0 193.100403 19658.0 194.10849 17956.0 206.108673 19336.0 221.094528 23053.0 222.102859 58568.0 229.07637 4934.0 240.232086 21494.0 249.090561 167368.0 250.098038 137083.0 270.040527 42325.0 283.818787 34748.0 284.058716 21683.0 285.0672 27294510.0 286.322571 34640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103971 PEPMASS=285.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(4-methylphenyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-5-12(6-4-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=HLJBHGUATQKSAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103971 SCANS=1537 50.524479 3235.0 53.70483 3473.0 67.018112 5312.0 74.734253 3463.0 85.215179 3529.0 104.293152 3545.0 117.07029 30300.0 117.07769 3605.0 119.049072 6122.0 125.015182 4648.0 141.009201 5363.0 143.049088 25762.0 169.004959 69571.0 187.01593 17733.0 191.994781 3423.0 193.101776 7104.0 194.109909 4857.0 206.10907 14342.0 221.09491 7265.0 222.102875 42449.0 229.080582 3838.0 240.231903 8048.0 249.090607 73453.0 250.098434 61154.0 261.893768 6151.0 270.04361 21148.0 283.82843 17224.0 284.058838 7027.0 285.067566 13609594.0 286.315277 13864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103972 PEPMASS=307.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(4-methylphenyl)chromen-4-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-5-12(6-4-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=HLJBHGUATQKSAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103972 SCANS=1538 53.59457 2847.0 61.727139 2693.0 82.389893 3328.0 88.936417 3008.0 90.9767 5916.0 92.36541 4487.0 103.968674 3014.0 118.640343 4339.0 120.080727 12762.0 121.088638 57849.0 134.096481 123526.0 145.088684 35004.0 147.104218 79074.0 149.059479 4227.0 158.072266 15179.0 158.096054 26762.0 186.066742 13598.0 192.294159 3202.0 199.095703 2867.0 203.086441 3106.0 218.486893 3134.0 235.110764 11536.0 245.09671 3875.0 248.143661 3400.0 255.115143 3175.0 262.096741 4467.0 263.106293 227505.0 264.136658 25244.0 267.384369 2980.0 272.857422 2775.0 275.1297 4487.0 276.138184 15610.0 278.153931 41308.0 279.161133 79305.0 288.136169 4513.0 289.145599 4883.0 290.119293 6622.0 290.153625 30480.0 291.124817 11854.0 292.132385 71887.0 306.148407 1344232.0 307.049255 930274.0 307.156067 4095560.0 325.060547 41409.0 348.074707 49100.0 387.028259 4058.0 391.294525 3104.0 393.599915 3332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103973 PEPMASS=307.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(4-methylphenyl)chromen-4-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-5-12(6-4-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=HLJBHGUATQKSAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103973 SCANS=1539 54.69733 2269.0 58.535721 2109.0 82.408623 2207.0 83.36071 2371.0 90.976982 15947.0 92.969856 2235.0 104.298599 2699.0 174.625061 2224.0 229.282593 2604.0 238.906143 2291.0 288.422333 2344.0 307.014526 18359.0 307.049286 448915.0 307.188446 9373.0 320.047729 2412.0 325.059479 21150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103974 PEPMASS=389.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-butyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C1=CC2CCC(C1)N2C INCHI=InChI=1S/C22H32N2O4/c1-6-7-10-24(18-13-16-8-9-17(14-18)23(16)2)22(25)15-11-19(26-3)21(28-5)20(12-15)27-4/h11-13,16-17H,6-10,14H2,1-5H3 INCHIAUX=LZYMPGNBBKVSQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103974 SCANS=1540 50.469681 5357.0 56.04995 25839.0 57.070301 103614.0 64.993843 4480.0 65.0392 8096.0 67.054428 61381.0 67.057503 3977.0 70.065437 35678.0 72.081017 10282.0 75.04451 6407.0 79.054382 40942.0 81.034081 9672.0 81.070084 427185.0 82.065308 66335.0 84.044319 7539.0 84.08094 22002.0 88.168343 4424.0 91.054466 27799.0 92.050842 5584.0 93.069847 31774.0 94.065132 47057.0 96.056442 7187.0 96.080971 7280.0 98.096352 229657.0 105.069733 12513.0 106.06517 10467.0 106.766022 6640.0 107.072952 39130.0 108.080643 106006.0 109.064774 40314.0 111.080093 9796.0 113.02301 30102.0 115.122269 7304.0 119.085167 6568.0 120.080261 8391.0 122.096298 8982062.0 124.051491 37858.0 124.11216 8437.0 126.127281 9156.0 128.036423 6922.0 128.046539 45629.0 134.097626 5563.0 136.110886 17281.0 138.127869 46524.0 139.075363 124714.0 140.104935 5710.0 141.01857 37625.0 143.070587 12098.0 147.116562 6654.0 152.046432 125749.0 154.062256 161843.0 156.041748 84163.0 162.128876 6753.0 164.143219 23040088.0 167.070374 5826.0 169.085678 139982.0 180.040955 9740.0 181.085129 10034.0 184.036728 7878.0 185.080521 22786.0 194.081436 74249.0 194.177094 35976.0 195.064926 11771886.0 202.09816 27973.0 208.096054 22246.0 218.09465 11705.0 226.106995 213241.0 233.117142 24619.0 250.106247 23168.0 250.143494 84638.0 252.120392 8781.0 258.112091 5529.0 259.133057 25094.0 268.153442 417957.0 270.08725 9527.0 274.145264 21349.0 276.121307 10510.0 280.192505 6070.0 285.111725 25776.0 290.137909 9524.0 304.188141 6102.0 306.170044 103398.0 308.185272 57213.0 309.177551 8247.0 314.174164 32195.0 316.152985 184827.0 330.204071 11248.0 332.184845 972960.0 346.19809 11688.0 358.200867 296345.0 371.230774 183430.0 374.218628 8192.0 389.242645 7393006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103975 PEPMASS=777.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-butyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C1=CC2CCC(C1)N2C INCHI=InChI=1S/C22H32N2O4/c1-6-7-10-24(18-13-16-8-9-17(14-18)23(16)2)22(25)15-11-19(26-3)21(28-5)20(12-15)27-4/h11-13,16-17H,6-10,14H2,1-5H3 INCHIAUX=LZYMPGNBBKVSQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103975 SCANS=1541 57.070179 6477.0 58.810162 4003.0 59.285648 4196.0 62.107422 4060.0 81.070091 65260.0 82.065804 5351.0 98.096603 25819.0 108.080872 7851.0 122.096359 1629043.0 124.368057 4702.0 138.127762 8373.0 154.062149 25881.0 164.143311 3912344.0 169.085968 29784.0 194.081207 10896.0 194.17717 5999.0 195.065018 1982613.0 226.107269 26522.0 250.142136 10500.0 268.153595 65166.0 301.133636 5925.0 306.170166 22175.0 308.185272 7068.0 316.152893 27493.0 332.185059 130700.0 358.200836 40849.0 371.231903 29637.0 389.24292 6414288.0 568.184204 5257.0 625.093628 5063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103976 PEPMASS=299.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4',6'-Trimethoxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C18H18O4/c1-20-14-11-16(21-2)18(17(12-14)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+ INCHIAUX=DRGVZVJDZOMQAI-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103976 SCANS=1542 66.739319 48356.0 76.959122 48061.0 87.653374 40104.0 91.05426 426084.0 103.054176 2026570.0 109.064201 67094.0 117.069397 73274.0 131.049133 18045226.0 136.205887 59535.0 137.023056 63271.0 137.059723 201331.0 139.07637 54164.0 152.046967 246698.0 163.03981 79145.0 165.054703 60537.0 165.090698 52353.0 167.070877 49031.0 180.041336 2030651.0 193.086426 313993.0 195.065094 127261872.0 198.051254 102427.0 207.065247 101809.0 209.961792 55290.0 257.116547 1174395.0 271.135559 55513.0 281.114929 534635.0 283.096985 109625.0 284.104004 204968.0 299.127319 133281560.0 321.220367 52786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103977 PEPMASS=321.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4',6'-Trimethoxychalcone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C18H18O4/c1-20-14-11-16(21-2)18(17(12-14)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+ INCHIAUX=DRGVZVJDZOMQAI-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103977 SCANS=1543 92.376266 12993.0 166.186646 10897.0 213.076111 12304.0 266.976898 13698.0 306.086182 59975.0 321.109192 28134360.0 339.117828 132422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103978 PEPMASS=321.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4',6'-Trimethoxychalcone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C18H18O4/c1-20-14-11-16(21-2)18(17(12-14)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+ INCHIAUX=DRGVZVJDZOMQAI-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103978 SCANS=1544 51.449402 2237.0 60.26284 2093.0 82.392616 2703.0 130.489395 2727.0 208.283463 13661.0 229.850296 2616.0 306.086273 4426.0 321.109131 2182968.0 321.239655 127023.0 339.11908 13683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103979 PEPMASS=292.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cccc(C(=O)C=Cc2ccc(Cl)c(Cl)c2)c1 INCHI=InChI=1S/C15H11Cl2NO/c16-13-6-4-10(8-14(13)17)5-7-15(19)11-2-1-3-12(18)9-11/h1-9H,18H2/b7-5+ INCHIAUX=WZSXONGRHIREGE-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103979 SCANS=1545 53.078201 2635.0 80.027527 2750.0 92.049919 3553.0 94.065536 4482.0 110.059753 4300.0 118.065376 16597.0 120.044456 41129.0 136.007996 25711.0 146.059723 25006.0 164.026657 26787.0 170.976379 505349.0 193.08905 5671.0 198.971268 1095312.0 205.064926 5403.0 208.869583 6186.0 208.891037 5612.0 212.038834 37151.0 228.056274 24819.0 229.06488 3686.0 232.991516 39177.0 238.041809 16352.0 239.027939 10413.0 240.034195 11930.0 247.007614 4015.0 250.019257 3391.0 256.052124 441083.0 257.060089 3574.0 267.040558 4542.0 269.055939 30832.0 274.018188 320485.0 275.001709 5456.0 292.028839 4332036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103980 PEPMASS=300.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methoxy-1-[(7-methylindeno[3,2-b]pyridin-5-ylidene)methyl]benzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2c3cc(C)ccc3-c3ncccc32)cc1 INCHI=InChI=1S/C21H17NO/c1-14-5-10-18-19(12-14)20(17-4-3-11-22-21(17)18)13-15-6-8-16(23-2)9-7-15/h3-13H,1-2H3/b20-13+ INCHIAUX=AGDOMUAOXGDHJL-DEDYPNTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103980 SCANS=1546 62.79969 50295.0 242.096329 560304.0 254.096985 88641.0 256.111298 1955944.0 257.119385 627280.0 268.110107 735588.0 270.093079 75532.0 284.103027 369395.0 285.114319 21499220.0 298.121552 200820.0 298.782898 84042.0 299.129913 122464.0 300.137726 287305376.0 301.501434 58812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103981 PEPMASS=288.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rutaecarpine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 INCHI=InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 INCHIAUX=ACVGWSKVRYFWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103981 SCANS=1547 53.92524 2651.0 66.755692 3701.0 118.680252 3198.0 169.075592 6890.0 185.069687 7581.0 212.464478 3923.0 225.641281 3311.0 271.085968 18749.0 273.089417 23636.0 286.1008 4521.0 287.104218 20007.0 288.112335 11322805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103982 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rutaecarpine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 INCHI=InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 INCHIAUX=ACVGWSKVRYFWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103982 SCANS=1548 51.309269 2151.0 59.31498 2133.0 65.567207 1921.0 66.763863 1827.0 81.415291 2306.0 85.754028 2764.0 151.131729 2308.0 166.769882 2346.0 183.913437 20718.0 212.192734 2735.0 239.901596 7424.0 240.892334 2408.0 257.080261 2932.0 257.912415 11806.0 271.073914 2681.0 286.098602 855644.0 319.761475 2196.0 335.227448 2441.0 527.875793 2463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103983 PEPMASS=163.099 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Conquinine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-NBGVHYBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103983 SCANS=1549 55.05471 865111.0 56.05003 265475.0 57.05769 85544.0 65.03894 408272.0 67.054611 19806114.0 68.049797 740988.0 68.057907 655717.0 69.057663 1039730.0 69.070213 460977.0 70.061668 39050.0 70.065498 381259.0 79.054443 841286.0 80.049713 4686030.0 81.053017 76743.0 81.057739 1142136.0 81.070084 4663663.0 82.065331 6237367.0 82.073647 205619.0 83.06852 152248.0 83.073128 712854.0 83.118683 41354.0 84.081131 384843.0 91.054367 202180.0 91.545792 66993.0 92.062302 50962.0 92.541542 251424.0 93.069771 286141.0 94.065193 1306279.0 94.07769 259965.0 95.073196 1161509.0 95.085503 1925010.0 96.075417 47978.0 96.08094 733972.0 97.041458 40869.0 98.096443 894312.0 100.046692 65468.0 101.05484 225367.0 105.069588 78602.0 106.047157 64085.0 107.054626 454116.0 107.085457 575450.0 108.080681 3801797.0 108.093513 203665.0 109.052094 708626.0 109.08799 186876.0 109.101143 3469073.0 110.096443 141954.0 110.104721 179286.0 113.054619 612880.0 115.052132 6419187.0 115.55381 563709.0 116.059937 8803733.0 116.561623 785970.0 122.059547 639567.0 122.096199 2155253.0 123.10041 64029.0 126.062767 266231.0 128.059128 50037.0 129.067657 85320.0 135.056183 66794.0 135.06781 1853472.0 135.569351 202088.0 136.075531 705469.0 136.112045 2433480.0 136.577835 56993.0 137.11998 768989.0 142.075348 547648.0 146.06073 50270.0 148.039505 245422.0 158.059998 687553.0 159.067459 47439.0 160.075562 3274451.0 161.046768 96486.0 161.079041 156925.0 162.090225 45909.0 163.098999 48840496.0 163.600571 7438214.0 172.075897 68158.0 174.054779 1815493.0 175.057404 66251.0 176.034149 62985.0 182.061172 38117.0 184.07576 417988.0 188.07045 6139529.0 188.093674 822378.0 189.078354 25990728.0 189.101822 9185094.0 190.083572 3144584.0 190.105103 618281.0 191.058212 53259.0 191.089722 65069.0 199.088379 132559.0 200.070358 246445.0 202.086655 158657.0 213.100845 76605.0 215.080338 363751.0 216.101151 326970.0 217.096878 19590530.0 218.100113 1688207.0 229.097672 90812.0 231.112549 1483498.0 232.114105 73691.0 243.113022 209615.0 271.143372 277983.0 285.158722 552138.0 286.165131 50422.0 296.164337 76443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103984 PEPMASS=325.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Conquinine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-NBGVHYBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103984 SCANS=1550 55.05479 20130.0 56.050129 37134.0 58.065651 17852.0 65.039078 9452.0 67.054657 147424.0 68.050034 44840.0 69.057587 69236.0 70.065773 53706.0 79.054482 285046.0 80.049698 132582.0 81.057747 14390.0 81.070099 728078.0 82.065323 255381.0 82.070343 13763.0 82.396103 8450.0 84.081093 34573.0 87.16658 9415.0 91.054588 40268.0 91.413391 8373.0 93.070137 75564.0 94.065453 58663.0 95.072891 60442.0 95.085831 47492.0 96.080772 84364.0 105.070084 43534.0 106.065338 17637.0 107.085907 55175.0 108.080681 165837.0 108.093597 8883.0 109.101196 14086.0 110.096336 466840.0 110.10482 17598.0 120.08136 11805.0 121.088768 12011.0 122.09626 141174.0 124.111816 97132.0 134.096008 168820.0 134.332214 8556.0 135.104462 40882.0 136.075363 10118.0 136.11203 206879.0 137.120285 12335.0 138.127502 129576.0 145.052368 14605.0 148.112701 10781.0 152.107147 10611.0 158.060532 9821.0 160.075562 1566069.0 162.09082 93637.0 166.122543 557896.0 172.075562 379418.0 173.08313 167845.0 174.091431 180023.0 176.106476 15503.0 184.075439 772864.0 185.084183 43715.0 186.055283 34970.0 186.090958 325147.0 188.070099 75767.0 188.108398 11526.0 189.07782 141229.0 196.076172 46320.0 197.083191 38024.0 198.091141 387301.0 199.084595 70920.0 200.106628 55873.0 202.086258 108539.0 210.091965 133269.0 212.108734 55921.0 213.101685 53183.0 214.086731 39460.0 216.101807 9595.0 222.091949 11930.0 224.105286 65455.0 225.100311 13229.0 226.121628 80864.0 227.116714 103101.0 236.106995 42291.0 238.121552 51281.0 239.117966 54480.0 240.1371 12764.0 248.108963 11741.0 249.113998 17753.0 250.122467 41598.0 251.116287 142732.0 252.128769 73482.0 253.13298 690953.0 254.152771 38787.0 262.124084 16034.0 264.137756 276249.0 264.166992 17636.0 265.133331 48603.0 266.150909 45244.0 276.136566 37226.0 276.164734 13393.0 278.153778 122805.0 279.148224 335622.0 280.168762 20752.0 281.163025 10509.0 282.149078 126715.0 290.154053 18313.0 292.158752 11468.0 295.173798 11590.0 296.162567 39678.0 297.195557 115530.0 307.17981 1799062.0 310.167511 17577.0 312.237427 11798.0 323.678162 37555.0 325.190369 40243172.0 326.716034 30248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103985 PEPMASS=359.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Conquinine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-NBGVHYBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103985 SCANS=1551 50.61142 2485.0 51.144791 2288.0 54.55246 2382.0 55.56646 2259.0 63.541519 1984.0 86.159157 2296.0 111.060448 2191.0 118.661461 3044.0 157.988068 2390.0 185.404831 3710.0 203.66037 2504.0 347.948059 2353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103986 PEPMASS=163.099 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quindine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-CLONCEMUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103986 SCANS=1552 55.05471 865111.0 56.05003 265475.0 57.05769 85544.0 65.03894 408272.0 67.054611 19806114.0 68.049797 740988.0 68.057907 655717.0 69.057663 1039730.0 69.070213 460977.0 70.061668 39050.0 70.065498 381259.0 79.054443 841286.0 80.049713 4686030.0 81.053017 76743.0 81.057739 1142136.0 81.070084 4663663.0 82.065331 6237367.0 82.073647 205619.0 83.06852 152248.0 83.073128 712854.0 83.118683 41354.0 84.081131 384843.0 91.054367 202180.0 91.545792 66993.0 92.062302 50962.0 92.541542 251424.0 93.069771 286141.0 94.065193 1306279.0 94.07769 259965.0 95.073196 1161509.0 95.085503 1925010.0 96.075417 47978.0 96.08094 733972.0 97.041458 40869.0 98.096443 894312.0 100.046692 65468.0 101.05484 225367.0 105.069588 78602.0 106.047157 64085.0 107.054626 454116.0 107.085457 575450.0 108.080681 3801797.0 108.093513 203665.0 109.052094 708626.0 109.08799 186876.0 109.101143 3469073.0 110.096443 141954.0 110.104721 179286.0 113.054619 612880.0 115.052132 6419187.0 115.55381 563709.0 116.059937 8803733.0 116.561623 785970.0 122.059547 639567.0 122.096199 2155253.0 123.10041 64029.0 126.062767 266231.0 128.059128 50037.0 129.067657 85320.0 135.056183 66794.0 135.06781 1853472.0 135.569351 202088.0 136.075531 705469.0 136.112045 2433480.0 136.577835 56993.0 137.11998 768989.0 142.075348 547648.0 146.06073 50270.0 148.039505 245422.0 158.059998 687553.0 159.067459 47439.0 160.075562 3274451.0 161.046768 96486.0 161.079041 156925.0 162.090225 45909.0 163.098999 48840496.0 163.600571 7438214.0 172.075897 68158.0 174.054779 1815493.0 175.057404 66251.0 176.034149 62985.0 182.061172 38117.0 184.07576 417988.0 188.07045 6139529.0 188.093674 822378.0 189.078354 25990728.0 189.101822 9185094.0 190.083572 3144584.0 190.105103 618281.0 191.058212 53259.0 191.089722 65069.0 199.088379 132559.0 200.070358 246445.0 202.086655 158657.0 213.100845 76605.0 215.080338 363751.0 216.101151 326970.0 217.096878 19590530.0 218.100113 1688207.0 229.097672 90812.0 231.112549 1483498.0 232.114105 73691.0 243.113022 209615.0 271.143372 277983.0 285.158722 552138.0 286.165131 50422.0 296.164337 76443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103987 PEPMASS=325.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quindine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-CLONCEMUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103987 SCANS=1553 55.05479 20130.0 56.050129 37134.0 58.065651 17852.0 65.039078 9452.0 67.054657 147424.0 68.050034 44840.0 69.057587 69236.0 70.065773 53706.0 79.054482 285046.0 80.049698 132582.0 81.057747 14390.0 81.070099 728078.0 82.065323 255381.0 82.070343 13763.0 82.396103 8450.0 84.081093 34573.0 87.16658 9415.0 91.054588 40268.0 91.413391 8373.0 93.070137 75564.0 94.065453 58663.0 95.072891 60442.0 95.085831 47492.0 96.080772 84364.0 105.070084 43534.0 106.065338 17637.0 107.085907 55175.0 108.080681 165837.0 108.093597 8883.0 109.101196 14086.0 110.096336 466840.0 110.10482 17598.0 120.08136 11805.0 121.088768 12011.0 122.09626 141174.0 124.111816 97132.0 134.096008 168820.0 134.332214 8556.0 135.104462 40882.0 136.075363 10118.0 136.11203 206879.0 137.120285 12335.0 138.127502 129576.0 145.052368 14605.0 148.112701 10781.0 152.107147 10611.0 158.060532 9821.0 160.075562 1566069.0 162.09082 93637.0 166.122543 557896.0 172.075562 379418.0 173.08313 167845.0 174.091431 180023.0 176.106476 15503.0 184.075439 772864.0 185.084183 43715.0 186.055283 34970.0 186.090958 325147.0 188.070099 75767.0 188.108398 11526.0 189.07782 141229.0 196.076172 46320.0 197.083191 38024.0 198.091141 387301.0 199.084595 70920.0 200.106628 55873.0 202.086258 108539.0 210.091965 133269.0 212.108734 55921.0 213.101685 53183.0 214.086731 39460.0 216.101807 9595.0 222.091949 11930.0 224.105286 65455.0 225.100311 13229.0 226.121628 80864.0 227.116714 103101.0 236.106995 42291.0 238.121552 51281.0 239.117966 54480.0 240.1371 12764.0 248.108963 11741.0 249.113998 17753.0 250.122467 41598.0 251.116287 142732.0 252.128769 73482.0 253.13298 690953.0 254.152771 38787.0 262.124084 16034.0 264.137756 276249.0 264.166992 17636.0 265.133331 48603.0 266.150909 45244.0 276.136566 37226.0 276.164734 13393.0 278.153778 122805.0 279.148224 335622.0 280.168762 20752.0 281.163025 10509.0 282.149078 126715.0 290.154053 18313.0 292.158752 11468.0 295.173798 11590.0 296.162567 39678.0 297.195557 115530.0 307.17981 1799062.0 310.167511 17577.0 312.237427 11798.0 323.678162 37555.0 325.190369 40243172.0 326.716034 30248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103988 PEPMASS=359.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quindine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-CLONCEMUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103988 SCANS=1554 50.61142 2485.0 51.144791 2288.0 54.55246 2382.0 55.56646 2259.0 63.541519 1984.0 86.159157 2296.0 111.060448 2191.0 118.661461 3044.0 157.988068 2390.0 185.404831 3710.0 203.66037 2504.0 347.948059 2353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103989 PEPMASS=267.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-8-methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cccc(C)c3o2)cc1 INCHI=InChI=1S/C17H14O3/c1-11-4-3-5-14-15(18)10-16(20-17(11)14)12-6-8-13(19-2)9-7-12/h3-10H,1-2H3 INCHIAUX=GDJHGJSTQODXMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103989 SCANS=1555 84.959892 20384.0 88.742996 4588.0 92.366501 3927.0 99.023491 4678.0 101.622681 3775.0 107.04863 6179.0 122.641983 4932.0 133.065063 92323.0 135.043884 50470.0 153.053604 5204.0 159.044479 41475.0 165.070724 6354.0 179.084885 4492.0 196.088791 7975.0 203.00206 31682.0 205.526932 5189.0 208.088333 23492.0 211.07579 5865.0 211.111923 18117.0 221.011871 86239.0 224.082993 477258.0 239.021347 9697.0 239.067276 17741.0 239.106506 8955.0 244.028549 7646.0 252.043625 64389.0 252.07756 1497197.0 265.086853 16826.0 265.976379 27364.0 266.093048 10521.0 267.100952 33655080.0 268.23349 19587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103990 PEPMASS=289.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-8-methylflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cccc(C)c3o2)cc1 INCHI=InChI=1S/C17H14O3/c1-11-4-3-5-14-15(18)10-16(20-17(11)14)12-6-8-13(19-2)9-7-12/h3-10H,1-2H3 INCHIAUX=GDJHGJSTQODXMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103990 SCANS=1556 54.732121 2365.0 90.976799 63736.0 117.245193 2763.0 207.601562 17198.0 214.235794 2792.0 220.934204 51489.0 221.011887 2798.0 289.083069 2638996.0 307.052887 3557.0 307.093262 111444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103991 PEPMASS=387.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=MAPYRMBCXVPHDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103991 SCANS=1557 83.029343 16361.0 91.054153 30119.0 92.412247 7756.0 104.321762 5104.0 106.064812 6165.0 109.044739 5715060.0 110.048119 19919.0 121.064682 1734890.0 129.06958 22671.0 130.064758 66344.0 133.065872 5721.0 135.079926 10274.0 136.056137 5994.0 136.076874 5013.0 138.071243 3930144.0 142.064713 10293.0 144.080597 639955.0 145.064682 18312.0 147.080444 158233.0 150.091248 6212.0 156.080627 249703.0 158.095581 17760.0 204.079697 17953.0 207.103378 8890.0 215.086212 8725.0 217.089371 29816.0 218.096237 128925.0 219.103302 77698.0 220.075165 20485.0 220.110565 10464.0 223.111084 6957.0 232.111328 26468.0 233.095154 24184.0 233.119583 8906.0 234.091553 41687.0 235.098663 177314.0 236.106491 1572570.0 238.100998 39799.0 247.100204 5393.0 248.107346 69420.0 249.115906 73043.0 250.122177 15873931.0 251.150253 10082.0 252.117966 22432.0 256.112366 149587.0 262.122375 204545.0 264.137756 3290966.0 277.127045 5822.0 279.126007 8440.0 344.143494 26652.0 370.158234 29274.0 387.185547 6502164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103992 PEPMASS=386.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=MAPYRMBCXVPHDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103992 SCANS=1558 73.981041 2823.0 108.669693 3378.0 109.044739 704633.0 110.04805 247257.0 130.064743 6873.0 135.061035 23391.0 136.063889 13441.0 140.49939 3180.0 143.0728 15815.0 144.077255 5861.0 147.635925 3303.0 149.473343 3024.0 156.081223 4620.0 157.084564 4986.0 246.110809 5899.0 249.109406 4593.0 250.121399 18419.0 252.11792 141068.0 253.121063 291457.0 275.117096 95294.0 276.12088 236575.0 277.128296 80873.0 313.441406 3251.0 323.116241 5646.0 340.115723 3806.0 354.132782 23952.0 356.110382 5169.0 371.149048 4595.0 385.161469 5670.0 386.173309 6285878.0 387.184052 11810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103993 PEPMASS=421.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=MAPYRMBCXVPHDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103993 SCANS=1559 68.519333 2273.0 97.287842 2353.0 104.349213 3438.0 109.969704 2378.0 146.961731 2582.0 148.956604 12608.0 158.06778 2949.0 216.943985 4174.0 216.966431 2449.0 284.932068 15230.0 316.982666 3328.0 352.853882 11012.0 352.918671 3754.0 420.982208 4551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103994 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 9-methyl-2-(phenylcarbonylamino)decanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCCCC(C)C)N=C(O)c1ccccc1 INCHI=InChI=1S/C19H29NO3/c1-15(2)11-7-4-5-10-14-17(19(22)23-3)20-18(21)16-12-8-6-9-13-16/h6,8-9,12-13,15,17H,4-5,7,10-11,14H2,1-3H3,(H,20,21) INCHIAUX=IRVSABRWYHCZEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103994 SCANS=1560 53.039051 5530.0 83.085739 11261.0 84.737747 2430.0 92.389267 2727.0 95.049431 2742.0 104.299156 3206.0 105.033478 872167.0 110.726021 2367.0 118.669823 2384.0 122.060158 19417.0 134.060013 11312.0 167.6548 2181.0 175.418594 2479.0 260.200592 759364.0 288.19516 140924.0 302.212585 4950.0 319.959198 15353.0 320.22171 206982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103995 PEPMASS=342.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 9-methyl-2-(phenylcarbonylamino)decanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCCCC(C)C)N=C(O)c1ccccc1 INCHI=InChI=1S/C19H29NO3/c1-15(2)11-7-4-5-10-14-17(19(22)23-3)20-18(21)16-12-8-6-9-13-16/h6,8-9,12-13,15,17H,4-5,7,10-11,14H2,1-3H3,(H,20,21) INCHIAUX=IRVSABRWYHCZEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103995 SCANS=1561 56.174469 27229.0 73.963371 31588.0 77.880859 24029.0 81.475212 25798.0 82.440063 22044.0 87.185707 25347.0 92.390121 25964.0 94.978859 25862.0 157.992966 35287.0 209.919693 97776.0 342.203369 75110760.0 343.87085 27682.0 360.212952 61259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103996 PEPMASS=281.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(dimethylamino)phenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C18H20N2O/c1-19(2)17-9-7-15(8-10-17)18(21)20-12-11-14-5-3-4-6-16(14)13-20/h3-10H,11-13H2,1-2H3 INCHIAUX=MFQNJRSFCUSTDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103996 SCANS=1562 73.224907 2785.0 79.054543 2998.0 107.072601 30951.0 115.054314 3855.0 117.069778 41156.0 120.080948 6725.0 120.998611 2803.0 121.087982 3152.0 131.072556 5140.0 132.08049 12255.0 134.059982 65522.0 136.19281 3318.0 142.065002 19206.0 148.075531 3807862.0 153.972153 3993.0 160.075531 595733.0 212.05629 3188.0 265.13269 11278.0 266.140106 25873.0 281.164368 4067356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103997 PEPMASS=303.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(dimethylamino)phenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C18H20N2O/c1-19(2)17-9-7-15(8-10-17)18(21)20-12-11-14-5-3-4-6-16(14)13-20/h3-10H,11-13H2,1-2H3 INCHIAUX=MFQNJRSFCUSTDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103997 SCANS=1563 50.885479 2499.0 53.498341 2142.0 59.475441 2180.0 66.731598 2520.0 80.46183 2373.0 82.382393 2874.0 84.959862 5597.0 91.928993 2606.0 92.361183 4069.0 157.944504 3189.0 159.065384 5787.0 177.312119 2777.0 238.870499 3561.0 256.883453 11035.0 275.563354 2529.0 303.14621 1554385.0 321.157867 24458.0 323.93277 2709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103998 PEPMASS=365.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[3-(6-ethyl-2-phenylchromen-4-ylidene)-3-azapropanoylamino]acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(-c3ccccc3)cc(=NCC(O)=NCC(=O)O)c2c1 INCHI=InChI=1S/C21H20N2O4/c1-2-14-8-9-18-16(10-14)17(22-12-20(24)23-13-21(25)26)11-19(27-18)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/b22-17+ INCHIAUX=JHSSFZOSCURDSR-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103998 SCANS=1564 64.919739 3908.0 66.741364 4537.0 72.044563 19034.0 73.953552 4133.0 76.812737 6317.0 76.816818 5698.0 104.284973 5262.0 111.600853 4179.0 233.083099 97781.0 234.129486 5701.0 246.092834 6000.0 247.099213 20411.0 248.107239 5645.0 250.093048 10506.0 250.122009 256241.0 261.116058 7758.0 262.122314 9364825.0 263.127319 42393.0 264.137451 24579.0 290.119385 41873.0 307.143158 20936.0 308.127289 456944.0 319.143463 1121696.0 320.151672 22371.0 321.158966 67762.0 350.127808 21062.0 363.346191 6607.0 364.138977 18777.0 365.149109 26697152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010103999 PEPMASS=363.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[3-(6-ethyl-2-phenylchromen-4-ylidene)-3-azapropanoylamino]acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(-c3ccccc3)cc(=NCC(O)=NCC(=O)O)c2c1 INCHI=InChI=1S/C21H20N2O4/c1-2-14-8-9-18-16(10-14)17(22-12-20(24)23-13-21(25)26)11-19(27-18)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/b22-17+ INCHIAUX=JHSSFZOSCURDSR-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010103999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010103999 SCANS=1565 58.215618 2803.0 60.737011 2554.0 70.029694 13885.0 73.857559 3056.0 74.02449 5131764.0 74.071831 3011.0 83.024872 37036.0 84.173843 3105.0 92.397926 4327.0 100.00399 519437.0 104.355927 3269.0 113.553093 3495.0 141.783417 3158.0 146.061264 15929.0 191.306931 3276.0 197.953461 3179.0 199.506165 3260.0 234.105698 10628.0 235.112427 37355.0 246.092804 18527.0 248.977386 2943.0 250.122925 4027.0 260.108215 19452.0 262.123535 144562.0 264.102966 31636.0 279.089569 3449.0 319.145477 44200.0 363.135376 2579068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104000 PEPMASS=727.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[3-(6-ethyl-2-phenylchromen-4-ylidene)-3-azapropanoylamino]acetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(-c3ccccc3)cc(=NCC(O)=NCC(=O)O)c2c1 INCHI=InChI=1S/C21H20N2O4/c1-2-14-8-9-18-16(10-14)17(22-12-20(24)23-13-21(25)26)11-19(27-18)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/b22-17+ INCHIAUX=JHSSFZOSCURDSR-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104000 SCANS=1566 51.89608 3768.0 61.703892 3444.0 65.517593 3111.0 66.701927 3482.0 73.980293 4332.0 74.024521 1201026.0 82.412216 4367.0 83.024986 4380.0 100.004028 121094.0 100.010986 6709.0 100.056877 3740.0 116.629478 3618.0 208.767059 7166.0 235.113739 8056.0 236.614273 3823.0 262.123535 43343.0 273.274261 3371.0 303.226013 6416.0 319.147369 4432.0 349.725098 3541.0 363.135712 2404154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104001 PEPMASS=387.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[3-(6-ethyl-2-phenylchromen-4-ylidene)-3-azapropanoylamino]acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(-c3ccccc3)cc(=NCC(O)=NCC(=O)O)c2c1 INCHI=InChI=1S/C21H20N2O4/c1-2-14-8-9-18-16(10-14)17(22-12-20(24)23-13-21(25)26)11-19(27-18)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/b22-17+ INCHIAUX=JHSSFZOSCURDSR-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104001 SCANS=1567 53.312969 2383.0 58.79129 2572.0 88.309227 2423.0 98.021362 68825.0 120.394333 2215.0 157.977524 3026.0 233.083603 22689.0 234.128281 26230.0 262.122314 81510.0 272.104584 64679.0 290.117157 186677.0 290.154205 5992.0 312.100006 13513.0 324.229767 3324.0 330.110748 20616.0 343.142059 24638.0 359.834473 2811.0 364.353058 2663.0 369.121826 10229.0 387.131226 1722536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104002 PEPMASS=167.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104002 SCANS=1568 53.141651 647580.0 56.587551 642349.0 59.935509 809182.0 60.12075 737408.0 63.42548 735814.0 79.4618 828588.0 81.305763 756759.0 83.156921 949562.0 92.376289 816682.0 119.035553 4519791.0 126.012283 12995093.0 133.051147 3240721.0 134.058731 10864074.0 137.045929 1041682.0 151.061676 1760678.0 152.014969 8848998.0 167.038773 801846208.0 179.644333 798712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104003 PEPMASS=167.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104003 SCANS=1569 56.474541 3868.0 61.01107 87074.0 62.01878 46563.0 62.990261 92268.0 64.014519 6638.0 67.441093 3591.0 69.873878 3528.0 70.982971 6307.0 71.928886 4884.0 72.937187 6703.0 78.013588 194433.0 79.021431 149719.0 79.029381 4607.0 81.017036 21624.0 84.959824 417233.0 85.179626 3823.0 85.936958 3674.0 88.952652 93342.0 88.968689 4026.0 89.939713 19465.0 90.947647 15882.0 94.039658 16944.0 102.947853 4585.0 102.970131 50785.0 106.039879 21155.0 106.962723 3696.0 107.950317 4558.0 114.985588 40869.0 115.983566 46417.0 116.484467 21665.0 116.983017 4764.0 119.035042 98664.0 120.043007 15233.0 120.980141 8625.0 121.05101 32847.0 123.991173 39703.0 124.049919 34859.0 124.990158 32717.0 125.00383 7471.0 125.490562 25979.0 125.969887 7819.0 125.98848 32827.0 126.011887 416313.0 133.050995 89970.0 134.058594 361725.0 134.070419 7612.0 134.956284 20371.0 137.045135 43051.0 137.476807 15037.0 138.473663 17942.0 138.973724 9098.0 139.000305 28057.0 140.027451 20717.0 141.015701 35462.0 143.996552 22469.0 144.988007 58542.0 145.984924 15879.0 146.486176 8749.0 147.980865 6432.0 150.950607 69684.0 151.061386 69776.0 152.014786 250430.0 152.946182 15890.0 152.967377 7729.0 157.01088 213699.0 166.031143 7741.0 166.478058 51041.0 167.038391 27401362.0 167.598663 53581.0 168.961975 29226.0 170.955566 8045.0 171.958969 6469.0 178.945328 87571.0 184.977081 8864.0 185.00618 70606.0 185.963715 7568.0 196.955444 56336.0 212.094757 5264.0 247.947113 6069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104004 PEPMASS=165.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104004 SCANS=1570 82.389397 178856.0 86.410858 190037.0 117.020821 198946.0 119.036293 2635243.0 124.036713 173864.0 132.044052 401460.0 150.000595 54533312.0 165.024139 178765440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104005 PEPMASS=165.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104005 SCANS=1571 51.092491 2364.0 64.902786 2278.0 66.309593 2120.0 66.734657 2668.0 67.686707 2393.0 82.392464 3224.0 96.960213 19345.0 96.969559 14743.0 104.276169 3248.0 108.937576 3232.0 117.020943 3228.0 119.036331 40255.0 121.029701 28339.0 132.043777 3003.0 136.193695 2465.0 136.920517 4894.0 136.93248 134032.0 137.024597 17367.0 150.000641 734250.0 164.895355 11930.0 164.927444 13833.0 165.024109 2915080.0 165.176971 3545.0 176.213043 2753.0 206.75502 2926.0 264.623596 2433.0 323.903992 2850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104006 PEPMASS=189.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104006 SCANS=1572 56.965199 9013.0 61.011169 3395.0 66.734703 2786.0 67.852501 2037.0 73.942543 2039.0 79.021317 22190.0 84.959549 4023.0 102.181641 2204.0 104.275093 2671.0 108.994034 2876.0 112.339767 2123.0 118.000351 2512.0 119.919937 2844.0 127.004089 6850.0 136.009827 38162.0 144.946411 4110.0 145.014999 55223.0 147.114716 2555.0 148.000412 29379.0 149.494095 21866.0 150.011993 2250.0 154.985367 3286.0 157.006104 114633.0 157.508224 3544.0 157.953323 2499.0 158.49971 151897.0 159.001419 12162.0 159.017242 22702.0 164.99263 2230.0 166.011444 775668.0 166.513077 71915.0 167.013351 3384.0 167.504929 102012.0 168.007324 20805.0 168.022018 2753.0 168.514053 11248.0 170.00705 3444.0 175.016647 215384.0 175.518478 20123.0 177.014008 4124.0 177.519608 54888.0 178.025909 27847.0 179.277878 2318.0 179.385498 2363.0 180.985214 3390.0 181.506119 2984.0 186.524551 9073.0 187.035095 2738.0 188.924438 2881.0 189.020309 420117.0 189.09494 7347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104007 PEPMASS=189.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104007 SCANS=1573 58.065979 8522.0 59.88237 6099.0 62.643318 6110.0 92.371887 10003.0 92.467667 8658.0 107.849228 6784.0 146.059586 10169.0 162.055008 32688.0 189.020599 473222.0 189.064514 54062.0 189.102142 29275.0 190.050232 13749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104008 PEPMASS=338.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lobeline hydrochloride CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20?,21?/m0/s1 INCHIAUX=MXYUKLILVYORSK-MWXLCCTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104008 SCANS=1574 55.054729 7319.0 56.049969 5657.0 58.029099 11514.0 58.065449 40542.0 66.750557 8031.0 67.054672 26162.0 68.049767 51735.0 70.065376 551282.0 79.054428 78706.0 81.033691 8187.0 81.057533 42267.0 81.070007 41930.0 82.065117 47817.0 82.39801 6186.0 84.080757 9692.0 91.054169 198951.0 94.058212 10363.0 94.065063 254980.0 94.732674 6259.0 96.080688 16691955.0 98.09626 1772818.0 104.287117 6499.0 105.033279 2741717.0 107.048973 32324.0 108.08036 47272.0 109.088516 87692.0 110.096283 31600.0 112.112038 6611.0 114.091164 183099.0 117.069832 38996.0 118.87767 6236.0 120.079903 10516.0 129.069489 31204.0 131.085236 41519.0 133.06485 8802.0 136.075211 38734.0 141.070038 11067.0 143.073105 12820.0 143.085342 269276.0 146.096039 10536.0 148.11203 32859.0 157.100906 42144.0 159.080002 104836.0 159.116684 39124.0 162.090958 35708.0 167.085342 12182.0 169.101562 10814.0 170.09549 28196.0 174.090775 7379.0 174.127365 27913.0 185.095154 57152.0 188.106506 203152.0 198.126999 42374.0 200.142929 3343898.0 212.945221 7978.0 216.137878 6591767.0 218.153381 3093275.0 314.881439 7655.0 320.199951 2288238.0 336.608154 20670.0 337.202972 10843.0 338.210419 39072584.0 339.823151 17632.0 339.868286 7254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104009 PEPMASS=360.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lobeline hydrochloride CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20?,21?/m0/s1 INCHIAUX=MXYUKLILVYORSK-MWXLCCTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104009 SCANS=1575 64.016273 3213.0 65.379982 2608.0 73.831367 2616.0 84.060661 2274.0 92.371613 3263.0 92.879356 2549.0 96.080673 42839.0 98.096367 166162.0 114.091217 9667.0 118.644958 3008.0 120.078308 13482.0 143.046661 124638.0 153.113785 2598.0 215.182388 2282.0 218.15358 305775.0 228.021713 3130.0 230.007629 2725.0 240.135452 946479.0 258.1474 4222.0 281.162628 5408.0 360.192688 999802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104010 PEPMASS=320.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lobeline hydrochloride CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20?,21?/m0/s1 INCHIAUX=MXYUKLILVYORSK-MWXLCCTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104010 SCANS=1576 51.559509 2477.0 60.52552 3254.0 61.62199 2738.0 68.049713 4267.0 70.065323 12436.0 82.065247 19163.0 82.385323 3162.0 85.283951 3519.0 91.054192 34261.0 92.363564 5181.0 94.065117 10300.0 96.08078 1326016.0 105.03334 122773.0 108.08062 10258.0 109.088593 21564.0 117.069679 4913.0 131.085327 13437.0 143.085464 25253.0 148.111816 12269.0 159.080109 5138.0 162.0914 5353.0 174.126938 13901.0 198.127899 16940.0 200.143143 798489.0 202.121567 3402.0 216.138031 1073241.0 290.18689 2853.0 296.953796 2881.0 320.200226 2864083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104011 PEPMASS=430.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-benzothiazol-2-yl-3-methyl-4-({[2-(2-methylindol-3-yl)ethyl]amino}ethylidene )-1,2-diazolin-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C24H23N5OS/c1-14-17(18-8-4-5-9-19(18)26-14)12-13-25-15(2)22-16(3)28-29(23(22)30)24-27-20-10-6-7-11-21(20)31-24/h4-11,25-26H,12-13H2,1-3H3/b22-15+ INCHIAUX=FQLVCNZBDVLHNO-PXLXIMEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104011 SCANS=1577 59.442982 3507.0 74.823723 3476.0 104.29245 4905.0 117.069901 6421.0 130.065414 9572.0 131.085098 8608.0 143.072968 131906.0 143.085266 4868.0 151.22348 4171.0 158.096451 4346521.0 159.090836 16164.0 187.031235 6430.0 195.012054 5350.0 201.048309 4604.0 228.058533 18575.0 232.052887 9005.0 256.053711 2320362.0 273.080139 1693697.0 394.834076 4190.0 427.812683 5238.0 427.874207 15639.0 429.162262 5591.0 430.16922 12134959.0 432.481995 13907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104012 PEPMASS=428.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-benzothiazol-2-yl-3-methyl-4-({[2-(2-methylindol-3-yl)ethyl]amino}ethylidene )-1,2-diazolin-5-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C24H23N5OS/c1-14-17(18-8-4-5-9-19(18)26-14)12-13-25-15(2)22-16(3)28-29(23(22)30)24-27-20-10-6-7-11-21(20)31-24/h4-11,25-26H,12-13H2,1-3H3/b22-15+ INCHIAUX=FQLVCNZBDVLHNO-PXLXIMEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104012 SCANS=1578 64.398567 2848.0 69.21965 3410.0 116.401443 3051.0 134.00676 19793.0 148.010361 35346.0 149.017776 40697.0 171.09317 11436.0 197.059631 14176.0 197.108887 4334.0 228.060104 7291.0 230.039597 86166.0 255.034821 21759.0 269.051788 23664.0 271.066162 3190505.0 283.065735 118251.0 284.073669 3807.0 285.081879 158510.0 291.882324 17014.0 316.063385 19133.0 343.982758 16512.0 359.869568 13404.0 360.458954 3009.0 428.15509 3412136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104013 PEPMASS=452.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-benzothiazol-2-yl-3-methyl-4-({[2-(2-methylindol-3-yl)ethyl]amino}ethylidene )-1,2-diazolin-5-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C24H23N5OS/c1-14-17(18-8-4-5-9-19(18)26-14)12-13-25-15(2)22-16(3)28-29(23(22)30)24-27-20-10-6-7-11-21(20)31-24/h4-11,25-26H,12-13H2,1-3H3/b22-15+ INCHIAUX=FQLVCNZBDVLHNO-PXLXIMEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104013 SCANS=1579 51.73748 3953.0 57.862598 4421.0 108.231682 4630.0 130.875427 4034.0 143.072296 7211.0 158.09639 798782.0 192.043289 4567.0 197.104202 9590.0 210.903976 6005.0 224.353546 4985.0 254.035492 117611.0 278.035614 4290546.0 293.048981 17267.0 294.0672 8368.0 295.062164 534438.0 308.070496 22615.0 319.062622 25097.0 422.101105 6357.0 449.661011 5139.0 451.152222 9324.0 452.151062 24158392.0 454.656006 6157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104014 PEPMASS=857.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-benzothiazol-2-yl-3-methyl-4-({[2-(2-methylindol-3-yl)ethyl]amino}ethylidene )-1,2-diazolin-5-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C24H23N5OS/c1-14-17(18-8-4-5-9-19(18)26-14)12-13-25-15(2)22-16(3)28-29(23(22)30)24-27-20-10-6-7-11-21(20)31-24/h4-11,25-26H,12-13H2,1-3H3/b22-15+ INCHIAUX=FQLVCNZBDVLHNO-PXLXIMEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104014 SCANS=1580 60.328651 3184.0 64.707489 2953.0 66.355392 3264.0 69.092773 3281.0 69.379677 3424.0 95.139618 3648.0 110.531898 3510.0 116.934372 3722.0 142.96283 4174.0 208.547745 6789.0 208.568375 7697.0 271.066284 150049.0 428.154816 317574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104015 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccccc2OC)c(OC)c1 INCHI=InChI=1S/C17H19NO4/c1-20-13-8-9-14(16(11-13)22-3)18-17(19)10-12-6-4-5-7-15(12)21-2/h4-9,11H,10H2,1-3H3,(H,18,19) INCHIAUX=AIZSIYJMBSZKFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104015 SCANS=1581 53.54911 3250.0 65.038918 20212.0 66.089478 3408.0 67.054588 7234.0 78.046227 3791.0 80.968628 3276.0 91.054298 190399.0 91.949783 3731.0 93.069939 174181.0 97.831581 3965.0 106.041206 58287.0 107.049858 4594.0 109.064713 34438.0 119.060211 25388.0 121.064713 4573222.0 122.059761 73065.0 122.715942 4207.0 123.067574 23156.0 124.039543 15086.0 124.051933 23062.0 139.062607 282634.0 149.060272 4064.0 153.078598 6246.0 153.592865 6265.0 154.08609 10616648.0 154.582062 9951.0 223.94313 43049.0 258.760651 4327.0 281.578033 5271.0 284.128021 13422.0 284.80368 4466.0 301.127899 5563.0 302.138031 1915939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104016 PEPMASS=324.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccccc2OC)c(OC)c1 INCHI=InChI=1S/C17H19NO4/c1-20-13-8-9-14(16(11-13)22-3)18-17(19)10-12-6-4-5-7-15(12)21-2/h4-9,11H,10H2,1-3H3,(H,18,19) INCHIAUX=AIZSIYJMBSZKFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104016 SCANS=1582 50.329849 2371.0 61.181271 2581.0 72.105659 2605.0 73.946877 2585.0 77.997581 2997.0 78.295433 2634.0 82.391563 3398.0 87.700447 3014.0 113.407158 2808.0 118.973221 2692.0 136.19989 3311.0 180.625641 2558.0 191.707474 2669.0 193.52356 3030.0 226.150421 2454.0 278.854614 3022.0 282.900299 3245.0 309.096771 4261.0 324.119965 3417703.0 342.134064 3672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104017 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104017 SCANS=1583 57.740971 1998.0 68.432999 2131.0 84.857521 2273.0 92.187019 2509.0 93.034492 58786.0 102.957024 44429.0 112.985573 3902.0 117.034264 4098.0 118.649979 2557.0 119.050247 188244.0 121.029243 2939.0 129.251678 2300.0 133.029053 10122.0 135.008682 8479.0 145.029083 5211.0 154.063354 13270.0 165.070114 2689.0 167.143784 2663.0 183.912491 3653.0 193.06575 25018.0 195.081345 3576.0 195.13887 47759.0 197.060501 3122.0 211.076202 2752.0 211.158585 2398.0 211.182861 2606.0 220.05336 2814.0 220.460327 2475.0 221.06073 621439.0 238.868866 3072.0 239.071289 290133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104018 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104018 SCANS=1584 60.641788 2730.0 61.011169 3650.0 65.039192 20450.0 77.930099 2807.0 82.381699 3188.0 84.959923 289853.0 86.194946 3098.0 101.315063 3715.0 102.970161 33217.0 103.673019 3176.0 120.020828 4084.0 121.028481 7943475.0 121.375023 3043.0 134.978165 6034.0 138.829346 3352.0 139.039215 7097.0 147.043854 46341.0 152.989594 4184.0 153.069992 11454.0 162.973633 419724.0 180.984192 925016.0 181.064865 17525.0 195.080109 16064.0 198.99498 108843.0 199.075394 281549.0 203.98082 5279.0 204.000137 93360.0 218.043335 6845.0 223.075226 688062.0 226.062393 18724.0 240.987915 18849.0 241.085861 721791.0 241.176331 12509.0 289.387421 3038.0 304.14325 3442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104019 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104019 SCANS=1585 54.19717 2050.0 83.482597 2259.0 94.721741 2188.0 98.131813 2110.0 102.956978 38227.0 104.321716 2235.0 112.98494 2160.0 119.050293 169693.0 119.060043 5324.0 126.787514 2362.0 127.738281 1979.0 130.992264 3669.0 161.024338 11249.0 183.913498 2887.0 193.065903 16433.0 195.081711 5138.0 211.076614 10489.0 212.051926 2121.0 220.052933 4209.0 221.060822 522992.0 237.055939 2631.0 238.834991 3814.0 239.071472 283117.0 239.683792 2586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104020 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104020 SCANS=1586 66.413261 2294.0 73.959053 3373.0 75.895416 2101.0 91.054413 4124.0 95.04937 16795.0 104.293007 3966.0 119.049118 48976.0 121.028458 506433.0 123.043983 4064.0 131.049393 16382.0 133.623276 2523.0 135.1147 2652.0 137.023422 15689.0 139.039246 3916.0 147.044067 439237.0 153.070053 5686.0 165.070618 4674.0 167.085709 83874.0 176.960312 4038.0 177.069839 23957.0 178.078644 3898.0 179.085068 10473.0 181.064468 25176.0 187.817215 2678.0 195.08046 249723.0 198.066864 2882.0 199.076538 4696.0 205.064819 9898.0 213.091751 10307.0 223.075256 845113.0 226.036453 5518.0 226.062332 202461.0 241.085815 1263505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104021 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104021 SCANS=1587 51.31694 3371.0 56.96529 18913.0 67.942062 3406.0 71.507721 3413.0 76.882523 2898.0 94.041733 3226.0 100.787498 2949.0 111.511513 6569.0 120.014771 4829.0 122.517403 7088.0 140.960602 6470.0 152.06131 10570.0 158.970779 6568.0 165.068604 23164.0 167.085312 42140.0 176.980499 188992.0 178.077972 7995.0 181.943893 5160.0 181.986282 25554.0 194.991745 44160.0 195.080399 106776.0 197.045868 4093.0 199.996475 394545.0 208.554108 4176.0 212.132812 4597.0 222.06308 92164.0 222.206131 4123.0 223.075134 15020356.0 224.078491 14803.0 225.042282 47713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104022 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104022 SCANS=1588 73.970207 2213.0 81.93573 2108.0 85.355202 2227.0 88.412453 2259.0 92.401527 2107.0 104.310928 3155.0 105.444023 1981.0 148.95639 11166.0 216.94426 2905.0 216.98941 4194.0 221.06073 224472.0 235.802536 2175.0 239.071335 154242.0 244.984009 4550.0 256.988831 2730.0 264.990509 11546.0 282.446564 2296.0 284.977081 8299.0 285.207336 5079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104023 PEPMASS=479.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104023 SCANS=1589 54.50642 2379.0 61.77877 2666.0 68.974373 2381.0 73.956207 2365.0 92.379852 2895.0 119.049988 3857.0 158.38382 2693.0 166.012421 2378.0 176.652481 2493.0 187.616394 2321.0 209.316193 5474.0 209.336975 2770.0 239.071732 22737.0 266.415924 2514.0 398.306091 2464.0 460.024994 2785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104024 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104024 SCANS=1590 52.85144 2544.0 56.965309 30324.0 82.406982 3196.0 94.041389 4106.0 111.009323 9474.0 111.511467 5760.0 120.014992 20776.0 120.516647 23032.0 129.522186 3000.0 131.52269 4673.0 132.024078 2724.0 147.043747 35200.0 148.047195 24106.0 149.024826 5340.0 149.52739 10411.0 152.010452 2600.0 152.061783 37958.0 153.056671 3999.0 153.069916 73412.0 153.083572 2470.0 158.030579 43642.0 158.532272 70545.0 159.034409 17406.0 161.034363 4605.0 164.961792 3288.0 165.069656 33175.0 166.077728 13710.0 167.036026 32323.0 167.085526 545369.0 167.537674 50761.0 168.038956 22657.0 169.016586 11734.0 169.538376 25454.0 170.039948 53887.0 170.542007 15196.0 176.062439 6548.0 176.542877 10573.0 176.980835 5880.0 177.069763 188709.0 178.077774 54872.0 178.543854 19513.0 179.045471 50796.0 179.085175 49594.0 179.546249 16324.0 181.04689 10385.0 181.064438 161437.0 181.547882 20624.0 182.051346 3022.0 183.080933 10041.0 187.026413 5156.0 190.052261 2819.0 190.554443 9630.0 191.054459 3357.0 194.072067 33652.0 195.080399 1268554.0 199.996735 16437.0 202.060165 3482.0 205.064026 89738.0 221.011993 3096.0 221.060349 3520.0 222.066513 3156.0 223.075241 3085629.0 223.939789 3718.0 225.042343 23454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104025 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[4-(N,N-diethylcarbamoyl)-2-methoxyphenoxy]ethyl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCCN=C(C)O)c(OC)c1 INCHI=InChI=1S/C16H24N2O4/c1-5-18(6-2)16(20)13-7-8-14(15(11-13)21-4)22-10-9-17-12(3)19/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,19) INCHIAUX=HVVXFBIHFZYWHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104025 SCANS=1591 50.096062 2984.0 58.016941 3407.0 64.962341 3237.0 65.042747 3168.0 72.044617 150125.0 72.081238 3589.0 73.608414 3377.0 74.096687 263608.0 86.06015 1691055.0 92.369263 3380.0 100.0756 510472.0 104.277061 3817.0 126.737839 3616.0 151.038727 5172489.0 151.374008 3882.0 169.273148 3189.0 208.095703 3512.0 209.10347 4543.0 209.576782 6364.0 224.12764 4651689.0 234.282867 3297.0 236.09111 662769.0 254.10257 14900.0 267.169281 85443.0 282.56604 4122.0 291.171692 5124.0 303.209564 3920.0 309.179932 2495497.0 312.209625 3922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104026 PEPMASS=331.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[4-(N,N-diethylcarbamoyl)-2-methoxyphenoxy]ethyl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCCN=C(C)O)c(OC)c1 INCHI=InChI=1S/C16H24N2O4/c1-5-18(6-2)16(20)13-7-8-14(15(11-13)21-4)22-10-9-17-12(3)19/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,19) INCHIAUX=HVVXFBIHFZYWHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104026 SCANS=1592 56.16539 2590.0 60.265251 2950.0 86.096352 6415.0 98.98381 16690.0 104.270508 3369.0 124.437241 3548.0 136.193939 4086.0 150.521103 3661.0 151.037277 2742.0 157.948334 3752.0 163.528198 3227.0 173.020416 18188.0 231.088699 4639.0 238.193237 2990.0 244.095016 7496.0 246.10939 56560.0 329.605286 4474.0 331.161804 8398694.0 332.728638 4264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104027 PEPMASS=169.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9H-Pyrido[3,4-B]indole CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)[nH]c1cnccc12 INCHI=InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H INCHIAUX=AIFRHYZBTHREPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104027 SCANS=1593 61.835678 3402.0 63.526249 3462.0 65.879967 3788.0 67.054314 6745.0 71.812737 3493.0 73.952911 3896.0 81.070023 3733.0 88.389793 3698.0 95.08519 6443.0 104.287193 5123.0 109.065262 5350.0 115.053688 7797.0 123.07972 7612.0 148.094299 38823.0 148.595001 6273.0 164.206833 4532.0 168.068848 30538.0 168.508484 28075.0 169.075745 22522720.0 169.646301 23493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104028 PEPMASS=167.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9H-Pyrido[3,4-B]indole CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)[nH]c1cnccc12 INCHI=InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H INCHIAUX=AIFRHYZBTHREPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104028 SCANS=1594 62.203091 2151.0 73.965889 3029.0 78.019501 2321.0 79.041 2703.0 84.660957 1866.0 85.817902 1889.0 91.603897 1929.0 92.393677 2447.0 108.595413 2187.0 118.673866 2133.0 121.807709 2235.0 123.768387 2131.0 129.861496 2049.0 138.929245 45853.0 166.924026 2600.0 167.061523 664325.0 198.497452 2048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104029 PEPMASS=168.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9H-Pyrido[3,4-B]indole CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)[nH]c1cnccc12 INCHI=InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H INCHIAUX=AIFRHYZBTHREPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104029 SCANS=1595 55.161289 2462.0 61.72057 2931.0 66.745934 2103.0 67.054482 8940.0 70.14875 1886.0 79.702667 1909.0 84.959747 41886.0 85.962822 10057.0 92.380966 2995.0 102.969917 9102.0 112.059868 1916.0 113.963608 2358.0 126.955017 5299.0 140.951202 2756.0 144.965103 8746.0 144.99913 2235.0 148.093719 94470.0 159.067657 10864.0 159.091599 4447.0 168.067825 137514.0 169.075699 178062.0 187.086441 10333.0 209.595306 2091.0 218.378784 2285.0 329.723846 2460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104030 PEPMASS=384.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(phenylcarbonyl)benzimidazolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)c1nc2ccccc2n1CC(O)=NCCc1ccccc1 INCHI=InChI=1S/C24H21N3O2/c28-22(25-16-15-18-9-3-1-4-10-18)17-27-21-14-8-7-13-20(21)26-24(27)23(29)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,28) INCHIAUX=PXHLOLMVLMSNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104030 SCANS=1596 53.039082 25169.0 80.854218 2842.0 88.091347 2770.0 91.054466 5891.0 92.360519 3397.0 103.623253 3246.0 104.266533 3970.0 105.033447 1136102.0 105.069794 208094.0 117.069847 19769.0 121.064453 5650.0 132.068039 3137.0 134.09613 22553.0 136.188568 4978.0 145.064621 3442.0 159.055252 12054.0 162.091919 4071.0 177.065826 15010.0 202.061264 4466.0 207.092117 6015.0 223.086166 129970.0 235.086273 1029203.0 237.101456 7217.0 262.133575 5499.0 263.080872 90614.0 366.161163 14295.0 384.169983 4070998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104031 PEPMASS=406.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(phenylcarbonyl)benzimidazolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)c1nc2ccccc2n1CC(O)=NCCc1ccccc1 INCHI=InChI=1S/C24H21N3O2/c28-22(25-16-15-18-9-3-1-4-10-18)17-27-21-14-8-7-13-20(21)26-24(27)23(29)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,28) INCHIAUX=PXHLOLMVLMSNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104031 SCANS=1597 82.386177 2913.0 82.483719 3343.0 99.879173 3042.0 118.63578 3567.0 132.218796 2890.0 135.174606 2610.0 143.719986 2911.0 180.144745 2590.0 235.492065 2989.0 278.988647 3362.0 406.151886 3375834.0 408.277008 3788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104032 PEPMASS=428.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(phenylcarbonyl)benzimidazolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)c1nc2ccccc2n1CC(O)=NCCc1ccccc1 INCHI=InChI=1S/C24H21N3O2/c28-22(25-16-15-18-9-3-1-4-10-18)17-27-21-14-8-7-13-20(21)26-24(27)23(29)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,28) INCHIAUX=PXHLOLMVLMSNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104032 SCANS=1598 73.955101 3089.0 80.683456 2549.0 87.615784 2420.0 92.380653 2609.0 136.217178 3554.0 138.007141 2280.0 147.056107 2248.0 150.804199 3136.0 201.826355 2536.0 205.077759 2481.0 207.453079 2698.0 211.938873 2368.0 217.077896 3301.0 221.073578 9720.0 233.071396 28480.0 235.087189 75964.0 235.111435 4083.0 291.884399 12701.0 343.982819 16829.0 359.8703 4806.0 382.155945 199671.0 427.98407 4257.0 591.161377 2508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104033 PEPMASS=418.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(phenylcarbonyl)benzimidazolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)c1nc2ccccc2n1CC(O)=NCCc1ccccc1 INCHI=InChI=1S/C24H21N3O2/c28-22(25-16-15-18-9-3-1-4-10-18)17-27-21-14-8-7-13-20(21)26-24(27)23(29)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,28) INCHIAUX=PXHLOLMVLMSNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104033 SCANS=1599 62.15147 2329.0 63.492039 2017.0 82.400574 3207.0 92.380867 3160.0 118.660004 3352.0 120.668991 2522.0 125.935493 2305.0 146.960968 4802.0 214.948822 3304.0 225.079437 17940.0 247.804794 2433.0 254.723099 2377.0 256.042267 3408.0 316.37085 2522.0 417.985016 4596.0 418.134369 32085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104034 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Ajmaline, rauwolfine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14-,15-,16?,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-WFCAXKOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104034 SCANS=1600 56.04987 4135.0 57.978161 2948.0 66.747009 3634.0 72.08078 8871.0 80.049492 8579.0 81.069687 7194.0 82.065277 6647.0 84.044708 6664.0 84.080788 6561.0 91.052948 4677.0 93.06971 9010.0 98.096024 6337.0 98.983887 35842.0 108.080513 24716.0 109.064568 4467.0 110.059837 14227.0 110.096313 108432.0 111.080231 15203.0 120.080368 5825.0 122.096283 8156.0 126.091133 8113.0 130.064835 7802.0 132.080994 7374.0 133.10112 7154.0 134.09726 5000.0 136.075241 7797.0 138.091202 92019.0 144.068558 7012.0 144.080643 132396.0 145.100311 4609.0 146.096481 41888.0 152.107239 4735.0 156.10173 14945.0 158.096222 164379.0 162.091187 17843.0 164.10704 20041.0 169.088547 4865.0 170.096207 28485.0 171.105042 3987.0 172.074646 5226.0 172.111786 28286.0 173.083649 4625.0 174.09079 15287.0 174.991592 15290.0 182.096069 61547.0 182.114624 11539.0 184.111969 48807.0 186.091232 4744.0 194.096375 29336.0 196.111588 21792.0 200.107742 6602.0 208.112717 5732.0 210.091034 5526.0 210.12796 60612.0 212.106659 122698.0 220.112244 51455.0 222.126358 20549.0 224.141602 6450.0 226.121857 24916.0 226.158386 18296.0 236.142471 6944.0 237.136826 32049.0 238.122192 103523.0 238.157837 14314.0 239.154388 60043.0 240.139771 5318.0 248.142151 8413.0 254.153122 5527.0 255.14859 20886.0 262.158966 4862.0 264.141907 4647.0 264.175415 27115.0 266.152893 8960.0 274.158173 18332.0 280.170258 15562.0 282.185822 13163.0 291.185364 47970.0 292.170105 39984.0 309.19519 99889.0 310.178223 26807.0 312.183136 7222.0 325.68338 8463.0 327.206085 17456180.0 328.736908 11599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104035 PEPMASS=309.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Ajmaline, rauwolfine CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14-,15-,16?,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-WFCAXKOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104035 SCANS=1601 58.96085 3356.0 60.581371 2789.0 67.469208 2680.0 73.243469 2687.0 73.962196 2945.0 82.408112 3673.0 84.959633 4791.0 93.069717 5252.0 104.297684 3570.0 108.080818 14400.0 109.064552 6170.0 110.096321 65445.0 122.096008 4114.0 132.080612 3188.0 134.096512 5290.0 136.075134 11484.0 136.974258 68030.0 138.091003 63465.0 144.080856 59837.0 146.09668 22720.0 151.332443 2924.0 154.984741 75289.0 158.096207 55687.0 164.106232 4601.0 168.080887 4257.0 170.095947 5647.0 172.112518 5869.0 172.995926 10777.0 177.999939 3644.0 182.09613 12119.0 184.111893 6382.0 192.909363 4755.0 194.803848 2701.0 212.1064 6657.0 214.988159 57325.0 230.959488 4172.0 232.998596 4290.0 248.899872 28766.0 248.97081 57486.0 263.151886 4888.0 266.911469 24631.0 266.980927 26442.0 271.986694 4889.0 274.158722 5680.0 291.184631 20484.0 292.167847 4107.0 309.195526 5152396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104036 PEPMASS=237.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dimethylphenyl)-1-phenylprop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=CC(=O)c2ccccc2)c(C)c1 INCHI=InChI=1S/C17H16O/c1-13-8-9-15(14(2)12-13)10-11-17(18)16-6-4-3-5-7-16/h3-12H,1-2H3/b11-10+ INCHIAUX=NUUDDTFQVVMRLG-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104036 SCANS=1602 50.015579 124147.0 53.03904 213077.0 77.039192 219138.0 79.054573 254342.0 81.033783 117728.0 91.054329 3292421.0 95.049103 770676.0 103.0467 219695.0 103.054138 5242474.0 103.061951 192274.0 105.033478 59571884.0 107.049469 829010.0 107.085533 1359027.0 115.05442 592515.0 116.061821 1120704.0 117.069679 487923.0 119.08567 372562.0 129.070038 1334771.0 131.049149 42381348.0 131.085464 27037160.0 133.064789 136278.0 135.0802 1510946.0 159.080414 89664624.0 167.085663 212299.0 179.085297 415705.0 180.093689 142365.0 181.1008 939639.0 191.083389 138641.0 193.101974 192664.0 194.109283 760722.0 203.084091 123700.0 204.092941 2278680.0 207.117126 560006.0 209.132233 5723194.0 212.372818 107888.0 219.116638 23528078.0 222.103394 2246014.0 236.181107 121056.0 237.127106 322022240.0 238.080887 179360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104037 PEPMASS=259.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dimethylphenyl)-1-phenylprop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=CC(=O)c2ccccc2)c(C)c1 INCHI=InChI=1S/C17H16O/c1-13-8-9-15(14(2)12-13)10-11-17(18)16-6-4-3-5-7-16/h3-12H,1-2H3/b11-10+ INCHIAUX=NUUDDTFQVVMRLG-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104037 SCANS=1603 53.13232 1822.0 57.368229 2449.0 61.951962 2413.0 66.74855 2365.0 79.839256 2359.0 82.403862 2157.0 89.002037 1974.0 92.384941 2601.0 107.443077 2034.0 110.252151 2201.0 136.220551 2404.0 167.555908 2552.0 235.959366 4004.0 258.598206 14848.0 259.109192 343532.0 259.960297 2183.0 267.004669 2279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104038 PEPMASS=302.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[2-(4-methylphenoxy)ethylthio]purine-6-ylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-6-7-21-14-18-11-12(15)16-8-17-13(11)19-14/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,19) INCHIAUX=JNJSVOUUVGBYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104038 SCANS=1604 50.130299 3162.0 58.595211 2925.0 60.537392 3135.0 65.814743 3259.0 73.68512 2778.0 79.054314 6349.0 91.054459 20694.0 100.385292 3499.0 105.069611 12489.0 107.04866 4910.0 107.085327 94929.0 117.069603 14140.0 135.080078 136194.0 136.06163 32277.0 139.007355 21440.0 139.020157 4021.0 149.471191 3405.0 150.077484 26656.0 152.027817 26446.0 160.061386 6065.0 161.069427 4624.0 166.017883 1249995.0 167.025558 907536.0 168.033432 437995.0 177.022614 104412.0 185.39949 3280.0 194.049103 3310624.0 195.032761 25890.0 207.044724 19758.0 208.236298 3974.0 212.234756 4086.0 238.161011 3494.0 274.074921 93921.0 278.362244 3878.0 278.868713 5422.0 302.106018 8637967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104039 PEPMASS=300.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[2-(4-methylphenoxy)ethylthio]purine-6-ylamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-6-7-21-14-18-11-12(15)16-8-17-13(11)19-14/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,19) INCHIAUX=JNJSVOUUVGBYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104039 SCANS=1605 54.093121 2950.0 56.979912 3647.0 57.97509 10269.0 64.019463 3010.0 65.014137 2738.0 69.331757 3114.0 86.984047 3457.0 106.042542 4113.0 106.760513 4776.0 107.050209 7371485.0 107.34095 5993.0 123.045303 4857.0 124.462227 3757.0 133.051987 13493.0 134.047241 111933.0 158.046463 5600.0 165.011475 32840.0 165.021255 6595.0 165.025131 7690.0 166.019119 653638.0 185.388565 4409.0 191.339172 4649.0 192.034882 6431126.0 231.932312 4267.0 300.092133 1338235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104040 PEPMASS=324.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[2-(4-methylphenoxy)ethylthio]purine-6-ylamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-6-7-21-14-18-11-12(15)16-8-17-13(11)19-14/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,19) INCHIAUX=JNJSVOUUVGBYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104040 SCANS=1606 56.482651 2743.0 64.897797 2681.0 70.374687 2927.0 73.955109 3199.0 83.383659 2397.0 104.287079 3012.0 131.931488 2452.0 189.007599 35850.0 296.056824 5954.0 322.585327 3343.0 324.088013 3834993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104041 PEPMASS=336.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[2-(4-methylphenoxy)ethylthio]purine-6-ylamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-6-7-21-14-18-11-12(15)16-8-17-13(11)19-14/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,19) INCHIAUX=JNJSVOUUVGBYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104041 SCANS=1607 76.023216 2484.0 82.411102 2660.0 92.393173 2975.0 100.287582 2472.0 107.050201 185375.0 123.628906 2146.0 155.528946 2610.0 157.994675 2499.0 166.019272 13882.0 192.034882 173483.0 207.229187 2416.0 300.092041 294962.0 306.559906 2444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104042 PEPMASS=358.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Laudanosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC INCHI=InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 INCHIAUX=KGPAYJZAMGEDIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104042 SCANS=1608 58.065601 29658.0 61.50238 5510.0 66.647377 13292.0 68.379738 5890.0 75.044434 13368.0 91.054298 11912.0 92.35862 8342.0 105.069656 32615.0 107.04892 15559.0 109.065224 8796.0 121.064667 42347.0 124.052567 24381.0 125.059891 13347.0 129.069504 40681.0 131.049042 9127.0 131.085999 12410.0 133.064667 25962.0 134.072098 6484.0 135.080032 42011.0 136.052185 124733.0 137.059555 26877.0 139.075592 79378.0 143.048874 9817.0 144.056442 15277.0 145.064606 41627.0 146.072464 31244.0 147.080185 8214.0 149.060028 11520.0 150.06749 178434.0 151.075317 4794019.0 157.063873 11215.0 158.072617 549518.0 159.043427 24247.0 159.080322 117078.0 160.088852 10507.0 161.09639 8659.0 162.091385 28869.0 163.074799 66079.0 164.082855 11786.0 165.090942 1321910.0 174.067383 968661.0 174.09053 61751.0 175.075455 41366.0 175.098099 14769.0 176.08345 13245.0 176.106781 37492.0 177.074173 7901.0 177.091003 149272.0 178.084961 10003.0 179.106918 22698.0 188.08345 12453.0 188.106781 90589.0 189.090836 4805521.0 190.084579 133750.0 191.09201 151524.0 192.101303 191489.0 193.10965 52142.0 194.117935 9495.0 203.107117 70118.0 204.100204 7124.0 205.107742 8346.0 205.354462 11448.0 206.117432 22835142.0 206.884384 8767.0 207.124588 9897.0 216.123703 7212.0 220.131149 16041.0 223.110535 11807.0 224.118896 37821.0 240.113602 29639.0 241.121033 13943.0 250.655655 11894.0 251.104919 8431.0 252.114517 12255.0 253.121216 8184.0 255.104889 6317.0 255.137054 78408.0 263.107178 12335.0 264.115112 68368.0 265.12207 32414.0 266.125336 7174.0 268.109589 50905.0 269.11554 25998.0 269.149048 10306.0 280.108215 38212.0 281.116791 155270.0 282.123474 9569.0 283.130859 63278.0 284.140686 90025.0 285.112122 8497.0 295.132904 91612.0 296.140106 808612.0 297.112 56515.0 298.120758 21767.0 298.157654 7825.0 299.127594 12051.0 300.136719 73710.0 301.14267 11425.0 310.15387 8930.0 312.134186 293924.0 315.158447 216664.0 326.174866 16105.0 327.158203 1414849.0 329.173248 40854.0 341.172516 8322.0 343.176208 75376.0 356.452026 9440.0 357.713043 25099.0 358.200592 26755876.0 359.960785 13342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104043 PEPMASS=380.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Laudanosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC INCHI=InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 INCHIAUX=KGPAYJZAMGEDIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104043 SCANS=1609 50.459499 2568.0 53.453331 2991.0 56.02993 2614.0 89.134903 2856.0 104.267838 3238.0 108.283638 2946.0 163.596298 2932.0 199.060333 13368.0 206.117889 19137.0 212.699326 2827.0 214.08371 347045.0 228.099457 11499.0 348.156097 11031.0 380.182953 2911357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104044 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Narcotine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-QZTJIDSGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104044 SCANS=1610 73.622269 10521.0 73.626282 5840.0 82.416763 7283.0 91.054298 30338.0 119.049103 21528.0 121.064842 68848.0 134.036194 7849.0 149.059692 29767.0 151.074402 10540.0 161.059265 7462.0 164.047684 5880.0 165.054657 76822.0 175.075455 17398.0 177.055023 7835.0 179.069992 892371.0 189.054306 22989.0 190.063354 7894.0 190.087189 7282.0 191.071533 39121.0 193.048737 55452.0 204.066101 41754.0 205.049698 30942.0 205.072739 370467.0 206.080841 652380.0 209.079224 8568.0 217.049133 8999.0 218.080383 132404.0 219.08873 186881.0 220.096466 15545153.0 221.10498 20933.0 235.073563 9284.0 236.088608 8615.0 237.092422 8288.0 247.076736 7915.0 248.091003 151530.0 249.057907 9566.0 249.090607 34909.0 251.070297 22038.0 252.077072 6669.0 261.054718 9526.0 262.060944 26191.0 263.06839 68741.0 264.077972 59537.0 265.054108 9388.0 265.08493 39140.0 266.094055 10301.0 267.101807 45357.0 269.116577 9403.0 274.062042 27451.0 275.068604 31666.0 276.078522 54347.0 277.05365 12338.0 277.084839 58816.0 278.059357 9481.0 278.091461 8252.0 279.064301 31515.0 279.101501 30514.0 280.072083 139846.0 281.080383 28521.0 281.116547 5905.0 282.088837 6966.0 289.047791 11692.0 290.05603 9978.0 291.064026 82540.0 292.072113 126156.0 293.079041 70402.0 294.087433 47778.0 295.060699 30930.0 295.09549 323845.0 296.104034 25666.0 297.07608 12495.0 297.112061 34242.0 302.056793 12444.0 303.06427 28620.0 304.071442 71022.0 305.079987 114147.0 306.051361 130362.0 306.088135 32011.0 307.059052 144107.0 307.096191 136281.0 308.06662 75338.0 308.104645 49111.0 309.074463 67443.0 309.111084 12895.0 310.082428 135627.0 312.09906 71545.0 313.106049 24347.0 316.071228 7913.0 317.041931 11792.0 319.05838 65472.0 320.064087 69547.0 321.075073 119017.0 322.082886 336505.0 323.0578 51726.0 323.090607 1025921.0 324.058075 11647.0 324.097748 206455.0 325.070557 15102.0 325.106384 386895.0 327.120544 41380.0 332.065857 72605.0 333.07193 19791.0 334.043274 21037.0 334.082397 290713.0 335.053131 60363.0 335.091309 98724.0 336.061127 7655.0 337.069855 74368.0 337.106995 33814.0 338.075836 191974.0 339.122467 27434.0 340.09317 12203.0 341.101288 27778.0 348.082245 11087.0 349.065033 7548.0 349.10788 20544.0 350.076904 532846.0 351.083344 30415.0 352.088226 159665.0 353.101013 2625132.0 354.131042 6622.0 355.115906 70453.0 362.10199 10760.0 363.10907 29055.0 365.101196 642809.0 366.0961 158832.0 367.117371 12071.0 368.150421 7543.0 371.113403 59071.0 378.130859 55357.0 380.110901 11593.0 381.119354 196515.0 383.109192 83508.0 396.14328 187611.0 399.129791 29309.0 414.153748 21346842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104045 PEPMASS=436.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Narcotine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-QZTJIDSGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104045 SCANS=1611 73.96566 3894.0 76.825447 4466.0 93.533142 3941.0 118.675903 5535.0 205.072891 162446.0 216.03923 6080.0 217.046555 99624.0 219.254532 3886.0 220.096436 9870116.0 260.086578 6685.0 332.088562 32186.0 346.103729 8182.0 346.31842 4216.0 347.112305 14466.0 360.12146 6973.0 362.100891 6307.0 374.099701 15168.0 376.079468 35615.0 391.101959 71121.0 404.110809 8787.0 406.07785 16589.0 406.125 769089.0 436.135742 4562563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104046 PEPMASS=246.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haplopine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2nc2c(OC)c(O)ccc12 INCHI=InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3 INCHIAUX=LJKPBWHZRNQEMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104046 SCANS=1612 54.602131 2957.0 71.246002 2893.0 80.842438 3205.0 92.364998 2996.0 103.139809 3057.0 134.9198 4176.0 135.04393 83433.0 136.191406 3186.0 136.202499 3404.0 149.944565 3832.0 150.417282 2862.0 167.953415 22270.0 184.039627 7990.0 185.931442 5264.0 185.96434 45166.0 199.479263 3287.0 200.069351 25661.0 202.050201 7708.0 216.02858 77285.0 228.064758 36287.0 230.144867 5805.0 231.052536 4327757.0 245.079453 7381.0 246.075882 9370493.0 247.078094 12449.0 263.942078 20898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104047 PEPMASS=268.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haplopine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2nc2c(OC)c(O)ccc12 INCHI=InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3 INCHIAUX=LJKPBWHZRNQEMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104047 SCANS=1613 70.555801 2365.0 83.555649 2164.0 89.059898 2672.0 99.043907 4901.0 99.106194 2498.0 104.269707 2720.0 113.188316 2658.0 172.70816 2412.0 189.043625 2817.0 213.188339 3371.0 224.079712 2735.0 244.9375 20018.0 245.046585 5761.0 253.034256 403751.0 262.94812 3531.0 268.0578 2200633.0 286.068329 13536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104048 PEPMASS=336.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2,2-dimethylpropyl)(1,3,4-thiadiazol-2-yl)]carboxa mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)(C)C)s2)c1 INCHI=InChI=1S/C16H21N3O3S/c1-16(2,3)9-13-18-19-15(23-13)17-14(20)10-6-11(21-4)8-12(7-10)22-5/h6-8H,9H2,1-5H3,(H,17,19,20) INCHIAUX=RQNWUUHQIGHHPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104048 SCANS=1614 57.07029 18262.0 92.391327 5241.0 96.559753 3109.0 98.096367 41072.0 109.064636 6107.0 117.011902 3432.0 118.667587 3340.0 122.035767 45447.0 125.059937 11585.0 134.810196 3304.0 137.059082 23092.0 142.006546 7380.0 155.069992 368914.0 165.054352 3697736.0 173.074066 14668.0 178.085724 6648.0 180.065033 40317.0 198.069595 28206.0 212.257675 4601.0 222.021347 16783.0 277.154236 31181.0 280.074249 119379.0 294.20755 3264.0 295.132385 3593.0 321.114929 3368.0 332.185211 3896.0 336.13678 6762112.0 337.751648 4889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104049 PEPMASS=358.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2,2-dimethylpropyl)(1,3,4-thiadiazol-2-yl)]carboxa mide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)(C)C)s2)c1 INCHI=InChI=1S/C16H21N3O3S/c1-16(2,3)9-13-18-19-15(23-13)17-14(20)10-6-11(21-4)8-12(7-10)22-5/h6-8H,9H2,1-5H3,(H,17,19,20) INCHIAUX=RQNWUUHQIGHHPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104049 SCANS=1615 53.281811 2413.0 63.94025 3100.0 66.753563 3339.0 106.401543 2628.0 159.027695 2775.0 160.293381 2837.0 162.461121 2626.0 164.015076 2711.0 208.537277 10939.0 288.730499 3102.0 343.096497 3641.0 358.118713 3712096.0 376.128784 23187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104050 PEPMASS=334.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2,2-dimethylpropyl)(1,3,4-thiadiazol-2-yl)]carboxa mide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)(C)C)s2)c1 INCHI=InChI=1S/C16H21N3O3S/c1-16(2,3)9-13-18-19-15(23-13)17-14(20)10-6-11(21-4)8-12(7-10)22-5/h6-8H,9H2,1-5H3,(H,17,19,20) INCHIAUX=RQNWUUHQIGHHPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104050 SCANS=1616 52.744541 2347.0 57.975208 11697.0 58.30394 2352.0 61.987919 15055.0 65.566063 2795.0 124.668549 3391.0 129.9758 49956.0 136.231079 3136.0 158.000061 3817.0 166.884583 3089.0 190.038589 6273.0 197.964066 3632.0 205.06189 738671.0 205.325806 2851.0 267.989838 3105.0 277.05191 4907.0 309.042023 3606.0 319.09903 66055.0 334.123108 2912450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104051 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-6-ethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCC4(CC3)OCCO4)c2c1 INCHI=InChI=1S/C19H23NO4/c1-2-14-3-4-17-16(11-14)15(12-18(21)24-17)13-20-7-5-19(6-8-20)22-9-10-23-19/h3-4,11-12H,2,5-10,13H2,1H3 INCHIAUX=YHLCCQHFWTVUQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104051 SCANS=1617 52.018051 4214.0 52.512829 3664.0 55.018669 6975.0 56.04998 9499.0 59.434422 4105.0 70.065491 40699.0 71.049522 152276.0 74.720596 3765.0 80.049713 8345.0 82.065361 37196.0 83.049393 68674.0 84.044662 55946.0 87.044281 65088.0 92.373894 6396.0 94.065331 4833.0 98.060097 127566.0 99.044167 127201.0 99.051048 7414.0 100.075752 16699.0 112.075661 940412.0 115.075371 127470.0 115.084198 8131.0 117.069801 9023.0 118.647324 4381.0 127.075157 5891.0 128.071167 6301.0 131.085968 8444.0 133.065186 6722.0 142.08609 46610.0 143.0858 21956.0 145.064011 5928.0 145.10083 10208.0 149.060364 8435.0 156.102142 65573.0 159.080231 345421.0 160.0755 5568.0 161.059998 46522.0 161.096222 43091.0 162.091537 30018.0 171.080154 42711.0 173.095993 211674.0 174.091644 36589.0 175.075302 696443.0 187.075317 381445.0 188.106689 166396.0 188.125748 7684.0 189.090851 220530.0 199.077698 15313.0 200.107361 55108.0 201.090317 38853.0 202.086121 5395.0 202.122437 6210.0 204.101944 30816.0 212.106644 7947.0 213.090393 5671.0 214.085754 23076.0 214.122223 148584.0 215.107193 19084.0 216.101776 3641765.0 224.142227 9271.0 226.084747 7034.0 226.123032 22290.0 228.101608 1028268.0 230.118515 8998.0 239.107239 9198.0 240.106979 14246.0 240.138062 302245.0 242.117249 597370.0 244.133545 119106.0 256.133575 19564.0 257.119293 5794.0 258.149567 49616.0 268.132812 1238841.0 270.148987 17732.0 286.143341 2678979.0 302.172211 7319.0 315.146484 6215.0 328.622742 7363.0 330.169403 21145222.0 331.728882 9425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104052 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-6-ethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCC4(CC3)OCCO4)c2c1 INCHI=InChI=1S/C19H23NO4/c1-2-14-3-4-17-16(11-14)15(12-18(21)24-17)13-20-7-5-19(6-8-20)22-9-10-23-19/h3-4,11-12H,2,5-10,13H2,1H3 INCHIAUX=YHLCCQHFWTVUQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104052 SCANS=1618 52.254341 2270.0 62.71825 2320.0 73.946892 2630.0 92.368393 3058.0 92.957588 2586.0 236.619141 2669.0 253.714264 2659.0 294.468445 3134.0 352.151215 896716.0 370.161713 50681.0 372.469086 2442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104053 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HAPLAMINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c3c(c2c1)OC(C)(C)C=C3 INCHI=InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) INCHIAUX=IXRKDGGGFFCRIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104053 SCANS=1619 62.801189 3374.0 66.678833 2897.0 67.054787 4335.0 67.897911 2944.0 77.742317 3262.0 81.070107 12250.0 82.388283 3894.0 104.270233 4244.0 106.787918 3914.0 107.048897 4840.0 109.064323 23783.0 122.060898 5299.0 135.044205 8047.0 150.055069 18354.0 153.054489 17605.0 160.075378 5154.0 162.054794 20838.0 169.630096 4002.0 175.063171 4248.0 176.033936 18823.0 176.07106 27220.0 178.049286 17920.0 188.070419 124154.0 188.10704 4501.0 192.064316 25568.0 197.083267 29315.0 197.973419 6814.0 198.09024 8059.0 199.098053 3869.0 200.070099 3950.0 201.04216 19120.0 202.087265 27636.0 202.123474 23445.0 204.065506 305440.0 212.108444 40626.0 214.122421 16476.0 215.093384 14972.0 216.065491 634842.0 216.101135 211998.0 220.057526 4943.0 222.0914 15402.0 225.077713 32914.0 228.063446 5483.0 229.072647 23338.0 230.080704 20570.0 230.117401 154007.0 234.951187 80812.0 234.990234 23650.0 240.1017 406976.0 243.088638 174338.0 257.046173 10676.0 258.112274 12311160.0 259.185486 7165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104054 PEPMASS=280.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HAPLAMINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c3c(c2c1)OC(C)(C)C=C3 INCHI=InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) INCHIAUX=IXRKDGGGFFCRIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104054 SCANS=1620 63.7509 2514.0 69.832329 2926.0 92.367027 3029.0 101.870613 2488.0 118.636292 2352.0 148.763092 2448.0 152.454849 2526.0 257.105896 4304.0 257.31485 2530.0 280.094208 1991118.0 298.104309 52825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104055 PEPMASS=256.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HAPLAMINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c3c(c2c1)OC(C)(C)C=C3 INCHI=InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) INCHIAUX=IXRKDGGGFFCRIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104055 SCANS=1621 52.47261 1908.0 72.075363 2284.0 77.865089 2240.0 92.378929 2780.0 122.006363 1939.0 221.135651 2160.0 239.163757 2627.0 241.074493 90939.0 255.908127 3042.0 256.098206 210876.0 256.193329 9319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104056 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vincamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32 INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104056 SCANS=1622 56.04985 15773.0 58.065498 4240.0 68.049561 5551.0 70.065483 56278.0 83.049202 5790.0 84.080727 20958.0 98.096008 7193.0 98.342667 3929.0 107.084793 5286.0 108.080688 4131.0 110.096397 34384.0 112.111977 18921.0 115.53231 3835.0 118.651581 5104.0 122.096138 6541.0 123.080147 5236.0 123.104141 3829.0 124.111893 20468.0 130.065033 18129.0 132.08017 7126.0 134.096085 9480.0 135.080078 8650.0 144.080658 521693.0 146.096054 5748.0 150.090546 4560.0 151.075027 4687.0 152.106918 127543.0 156.080261 9062.0 158.095718 33844.0 162.091339 19979.0 164.107468 5354.0 165.0905 5840.0 170.096207 8505.0 171.092392 4201.0 180.10144 6126.0 181.089508 6008.0 182.080765 5443.0 182.097412 8347.0 185.106781 8366.0 192.100723 6310.0 194.117661 80479.0 196.113113 5026.0 206.095581 5036.0 206.117157 6764.0 208.075333 4586.0 208.111877 6747.0 209.119766 18971.0 210.128189 14827.0 212.127808 410177.0 220.113968 6390.0 221.119141 9240.0 222.128265 31266.0 224.12468 13178.0 224.142944 25358.0 234.12645 28393.0 235.136292 16435.0 236.143509 52292.0 238.120728 4860.0 239.092438 16392.0 240.101074 9699.0 244.129166 4961.0 246.125748 28008.0 248.142929 34068.0 249.151764 15760.0 250.158539 66738.0 252.10054 17682.0 252.132675 4883.0 253.109177 16926.0 253.168732 47231.0 254.11937 15045.0 260.142914 6500.0 262.121399 15113.0 264.136505 6259.0 265.108276 33456.0 266.117279 31959.0 266.152802 28633.0 267.124695 60457.0 268.132355 239441.0 276.129333 18254.0 277.135529 8539.0 277.168274 94687.0 278.149658 5383.0 278.177551 26185.0 279.125916 33125.0 280.132721 716664.0 282.147369 59656.0 288.138763 6099.0 291.12619 27843.0 292.133209 30895.0 293.140442 24278.0 294.148071 910691.0 295.180084 275615.0 296.189301 21870.0 305.166077 42336.0 306.149109 58189.0 307.144958 48859.0 308.163574 675003.0 309.161041 42614.0 309.194916 7972.0 310.17926 99354.0 320.165131 54122.0 324.159546 6073.0 325.190521 16176.0 326.173218 39328.0 337.190338 4288725.0 338.175995 32959.0 353.434143 5151.0 353.48114 15496.0 355.200836 16127397.0 356.934082 9079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104057 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vincamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32 INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104057 SCANS=1623 52.44207 2836.0 53.594879 3157.0 56.049831 5164.0 56.35696 2893.0 58.065571 4555.0 58.31097 2635.0 63.033421 3505.0 64.301422 3590.0 68.139961 3172.0 70.065643 17730.0 90.635223 3377.0 91.054283 3197.0 112.112221 3536.0 116.650642 3198.0 129.946045 3959.0 144.080887 17001.0 156.605988 3004.0 157.970673 3373.0 194.098221 3976.0 194.117752 15416.0 206.096069 13113.0 206.116669 4779.0 208.111893 12703.0 209.119781 7593.0 210.12709 4231.0 216.102539 3697.0 218.095963 3351.0 219.10463 6525.0 220.112686 6684.0 221.119919 19052.0 222.127563 17946.0 223.137283 5628.0 234.12793 40867.0 235.136307 7612.0 236.106232 3786.0 239.094452 20632.0 240.101227 6735.0 246.127563 7747.0 248.144073 26997.0 249.149734 14363.0 250.158188 32411.0 252.101196 20826.0 253.109467 22353.0 254.11821 5041.0 260.143707 4868.0 262.122833 15816.0 264.102417 4748.0 265.109283 50011.0 266.117432 44449.0 266.151825 11084.0 267.125092 47362.0 268.13266 134899.0 276.126953 16776.0 277.13681 5943.0 277.169617 56714.0 278.118774 11523.0 278.177917 25286.0 279.125275 51016.0 280.132812 658164.0 281.141113 2952.0 282.147736 35068.0 290.117981 5792.0 291.125427 33131.0 292.13327 45556.0 293.141327 35734.0 294.148315 845621.0 305.165161 20618.0 306.148865 39954.0 307.144196 39417.0 308.163849 433196.0 309.159607 27675.0 309.194244 4522.0 310.178619 53986.0 320.16452 32815.0 322.171844 6058.0 335.595123 5367.0 337.19043 7251183.0 338.797363 7046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104058 PEPMASS=392.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((2E)-3-phenylprop-2-enyl)-5-(2-ethoxyphenyl)-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC=Cc1ccccc1 INCHI=InChI=1S/C26H33NO2/c1-2-29-24-16-7-6-14-22(24)25-23-15-8-9-17-26(23,28)18-20-27(25)19-10-13-21-11-4-3-5-12-21/h3-7,10-14,16,23,25,28H,2,8-9,15,17-20H2,1H3/b13-10+ INCHIAUX=YHYQZSVKBBWONV-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104058 SCANS=1624 50.216621 101000.0 57.56953 112358.0 61.565281 110075.0 65.038902 125859.0 66.754356 164232.0 67.05442 163125.0 73.967957 132534.0 83.085861 245244.0 91.054207 2258084.0 92.394058 122134.0 93.404167 113904.0 107.048767 1002276.0 107.08522 528683.0 109.100883 512261.0 111.080383 2251049.0 115.054207 6377844.0 116.062309 234084.0 116.74295 124852.0 117.069794 183705520.0 119.048859 130258.0 123.080353 199744.0 124.45874 106922.0 125.855057 115998.0 133.064316 376086.0 135.080292 14470989.0 136.23613 138145.0 145.06546 156868.0 146.09613 2691421.0 147.080582 212907.0 150.090637 167822.0 154.122269 134409.0 159.081131 116711.0 160.111847 855999.0 161.096085 164301.0 162.091476 431843.0 164.106415 125997.0 173.095078 152666.0 176.107056 940745.0 187.111908 548492.0 210.548355 116448.0 215.142517 540011.0 222.127808 134577.0 229.159927 155238.0 231.138199 1244224.0 233.153198 3222502.0 248.142334 652967.0 256.168823 1689693.0 258.184784 3507171.0 274.179443 2554626.0 282.573608 110950.0 346.217133 1029562.0 374.246979 40323272.0 390.25293 173542.0 392.257629 330768256.0 405.012115 130509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104059 PEPMASS=374.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((2E)-3-phenylprop-2-enyl)-5-(2-ethoxyphenyl)-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC=Cc1ccccc1 INCHI=InChI=1S/C26H33NO2/c1-2-29-24-16-7-6-14-22(24)25-23-15-8-9-17-26(23,28)18-20-27(25)19-10-13-21-11-4-3-5-12-21/h3-7,10-14,16,23,25,28H,2,8-9,15,17-20H2,1H3/b13-10+ INCHIAUX=YHYQZSVKBBWONV-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104059 SCANS=1625 60.459789 3535.0 62.806259 3139.0 66.472794 2959.0 67.054588 22397.0 67.433632 2966.0 78.15551 4027.0 81.069748 4118.0 83.085701 16543.0 91.054237 73097.0 95.085472 5403.0 102.916054 2950.0 105.069809 6350.0 107.049187 13350.0 107.08448 3491.0 109.101242 26643.0 115.054207 181520.0 116.062149 4967.0 117.069847 5259720.0 129.069992 15539.0 133.064575 21475.0 135.080353 129727.0 143.085419 14591.0 145.064743 4950.0 146.096451 69705.0 150.091705 16195.0 161.096863 5039.0 162.091156 13620.0 164.106934 21178.0 195.037964 4374.0 209.032455 12436.0 228.136322 4545.0 229.160141 32810.0 242.152725 3719.0 245.373672 3654.0 251.142929 6463.0 256.169983 45268.0 257.177582 22621.0 258.185547 63174.0 266.153778 14718.0 274.499054 3610.0 288.978699 3517.0 346.21698 3889.0 374.247284 7388111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104060 PEPMASS=295.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1,3-thiazol-2-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nccs2)cc(OC)c1OC INCHI=InChI=1S/C13H14N2O4S/c1-17-9-6-8(7-10(18-2)11(9)19-3)12(16)15-13-14-4-5-20-13/h4-7H,1-3H3,(H,14,15,16) INCHIAUX=XSAYHNGEJLPKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104060 SCANS=1626 73.960892 3799.0 75.044632 3873.0 78.389 3201.0 79.05439 34789.0 81.03373 7723.0 81.069992 20046.0 83.049217 5358.0 90.9767 17489.0 92.247147 3397.0 93.59671 3092.0 96.056824 4237.0 96.110641 3218.0 96.843193 3644.0 104.29763 4255.0 109.064621 42463.0 111.080421 7384.0 113.023598 23230.0 113.059486 6280.0 122.035896 16770.0 123.042229 3889.0 124.052002 32555.0 126.99588 126526.0 128.04657 41096.0 139.075211 114464.0 141.018188 40139.0 143.070435 6125.0 151.03804 4092.0 152.046387 118736.0 156.041351 74865.0 158.963913 5327.0 167.072342 4183.0 180.040741 6092.0 184.036407 5852.0 185.081848 24590.0 187.407486 3589.0 195.06485 11236457.0 211.250137 4107.0 271.84671 4450.0 277.063629 46941.0 295.073975 2712555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104061 PEPMASS=293.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1,3-thiazol-2-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nccs2)cc(OC)c1OC INCHI=InChI=1S/C13H14N2O4S/c1-17-9-6-8(7-10(18-2)11(9)19-3)12(16)15-13-14-4-5-20-13/h4-7H,1-3H3,(H,14,15,16) INCHIAUX=XSAYHNGEJLPKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104061 SCANS=1627 52.62516 2796.0 62.796661 2467.0 65.014214 14494.0 70.983513 2525.0 92.995773 3015.0 97.994263 1221450.0 99.002022 11168.0 104.304443 4246.0 120.690132 3510.0 132.335846 2786.0 162.2771 2956.0 164.630112 2519.0 212.114883 4081.0 220.048431 15027.0 221.056076 54349.0 233.002731 6442.0 235.071838 62362.0 245.054199 3728.0 248.996658 4639.0 249.034103 13153.0 263.012665 62953.0 277.028259 15794.0 278.036102 336530.0 292.982697 79245.0 293.059875 2402759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104062 PEPMASS=317.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1,3-thiazol-2-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nccs2)cc(OC)c1OC INCHI=InChI=1S/C13H14N2O4S/c1-17-9-6-8(7-10(18-2)11(9)19-3)12(16)15-13-14-4-5-20-13/h4-7H,1-3H3,(H,14,15,16) INCHIAUX=XSAYHNGEJLPKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104062 SCANS=1628 52.455059 2197.0 52.84552 2264.0 66.742409 3202.0 92.380417 2140.0 130.065262 8910.0 149.023102 44965.0 186.807953 2493.0 317.055908 1370753.0 335.061401 3363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104063 PEPMASS=304.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)amino]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(F)cc2)cc1OC INCHI=InChI=1S/C17H18FNO3/c1-21-16-8-3-12(11-17(16)22-2)15(20)9-10-19-14-6-4-13(18)5-7-14/h3-8,11,19H,9-10H2,1-2H3 INCHIAUX=KGRHNLQUVGOYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104063 SCANS=1629 65.080841 2972.0 95.029053 3992.0 96.036957 7436.0 97.04493 14743.0 107.04789 3404.0 123.699257 3869.0 124.055618 6242478.0 136.208313 4759.0 139.075195 209433.0 142.825058 3974.0 177.523193 2807.0 181.085709 2052997.0 280.865295 4281.0 304.133057 115795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104064 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tangeretin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=ULSUXBXHSYSGDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104064 SCANS=1630 50.372719 96938.0 53.03904 112606.0 55.018391 165746.0 60.522789 86617.0 68.02623 350311.0 77.039413 97986.0 79.018341 142244.0 79.054611 1412416.0 81.033958 106460.0 81.070236 629358.0 82.377563 119973.0 91.054428 540461.0 92.025917 141338.0 92.358261 116690.0 94.04142 1010504.0 95.049637 350891.0 96.020813 91989.0 103.054779 121941.0 105.033974 381720.0 105.069962 1904490.0 107.012901 108788.0 107.049232 384519.0 109.064903 3426543.0 115.054428 187959.0 115.943863 82865.0 121.065239 616385.0 122.036263 1727514.0 123.080627 178327.0 125.059639 1500678.0 133.064804 2262458.0 135.044601 145013.0 135.054886 1025632.0 135.08046 498623.0 137.059875 745494.0 139.075073 106387.0 148.052338 116466.0 149.059265 140000.0 150.030945 841142.0 151.075424 3339546.0 161.059723 4588772.0 163.075623 1822047.0 164.50824 108207.0 165.054733 202639984.0 168.041595 1738626.0 173.060013 229375.0 176.046768 4034329.0 177.054489 232074.0 180.042145 417991.0 181.049957 463757.0 189.054657 173137.0 191.070297 187927504.0 192.040771 188109.0 193.085709 145053.0 195.06543 2837458.0 207.066208 161913.0 207.602264 523511.0 209.044174 1799648.0 220.036743 2503610.0 235.059891 8739572.0 287.494934 96750.0 303.416138 138636.0 309.075073 368980.0 311.05484 159624.0 325.068176 156609.0 327.086823 685476.0 331.117035 6749241.0 340.093994 141919.0 341.099335 677318.0 343.080933 201224.0 355.11792 2083239.0 358.105286 538941.0 373.127777 172002160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104065 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tangeretin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=ULSUXBXHSYSGDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104065 SCANS=1631 68.265244 2897.0 79.867371 2984.0 119.7108 2776.0 126.223328 2850.0 136.191422 3036.0 152.959412 3502.0 183.030243 4458.0 195.80719 3213.0 211.023544 15522.0 269.080414 5502.0 271.059021 4782.0 283.094482 3695.0 294.086884 7866.0 297.075623 151135.0 300.062775 19272.0 311.090393 18255.0 312.09845 7711.0 312.909515 3831.0 313.072968 4774.0 314.074463 4274.0 315.04953 6887.0 315.084259 32882.0 325.070343 192116.0 327.086395 51097.0 328.057678 83432.0 329.103546 23854.0 339.084961 17461.0 340.092743 12087.0 340.324738 3130.0 343.080872 2644717.0 346.11618 3215.0 357.09549 23182.0 358.104279 383755.0 371.269165 3579.0 373.127808 5935204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104066 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tangeretin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=ULSUXBXHSYSGDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104066 SCANS=1632 53.039089 114705.0 55.018379 136397.0 55.68602 86432.0 62.93549 73905.0 67.326698 73484.0 68.026039 161776.0 79.018623 383331.0 79.054527 1262975.0 81.070129 629005.0 91.054398 518234.0 92.025887 188134.0 92.371223 91622.0 94.041313 1050909.0 95.049393 497912.0 103.054359 142464.0 104.280693 86698.0 105.033691 556510.0 105.069901 2007897.0 107.012619 102636.0 107.049301 393371.0 109.064857 4090090.0 109.137978 80441.0 111.043617 102788.0 121.064911 710920.0 122.036148 1473638.0 123.080597 344179.0 125.059647 1735503.0 132.057266 114056.0 133.064987 2464313.0 135.04454 132602.0 135.054886 1039867.0 135.08046 788930.0 137.059311 691524.0 139.074814 181333.0 147.081131 121916.0 148.052048 166628.0 149.059631 349098.0 150.030853 785955.0 151.075348 3365439.0 161.059601 4618038.0 163.0755 1510249.0 165.054672 197340960.0 168.041473 1559775.0 173.059616 101643.0 176.046661 4141084.0 177.05368 290273.0 180.042206 604504.0 181.049103 455906.0 189.055435 176460.0 190.391464 103584.0 191.070221 168703968.0 192.041245 169490.0 193.084656 151354.0 195.065262 3045781.0 207.065765 113268.0 207.574387 248655.0 209.043793 1838575.0 220.036621 2427351.0 225.09375 80523.0 235.059784 7381675.0 241.082443 109361.0 282.09024 98742.0 309.073944 142006.0 311.053802 100181.0 324.095581 109046.0 325.069702 109280.0 326.077881 123779.0 327.085724 741811.0 331.117004 5566218.0 340.094269 193353.0 341.101868 526862.0 343.080536 192629.0 355.116974 2134904.0 358.105286 535178.0 373.127625 139238096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104067 PEPMASS=395.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tangeretin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=ULSUXBXHSYSGDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104067 SCANS=1633 57.94532 2914.0 69.563957 2742.0 83.685593 3526.0 104.26593 3732.0 170.82988 2862.0 208.902771 8577.0 256.745819 3104.0 303.397675 4672.0 350.041809 3882.0 365.062683 852986.0 380.086182 295290.0 395.109772 4023097.0 395.25885 204946.0 413.118744 18565.0 436.135284 54716.0 644.940308 3559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104068 PEPMASS=318.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="bis[(3,5-dimethoxyphenyl)methyl]amine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNCc2cccc(OC)c2OC)cc(OC)c1 INCHI=InChI=1S/C18H23NO4/c1-20-15-8-13(9-16(10-15)21-2)11-19-12-14-6-5-7-17(22-3)18(14)23-4/h5-10,19H,11-12H2,1-4H3 INCHIAUX=QJBUAXNMSWORKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104068 SCANS=1634 59.049721 6003.0 59.313229 3386.0 62.525848 3762.0 63.58939 3514.0 65.038971 7335.0 67.054703 3661.0 70.407211 3488.0 75.043907 3245.0 77.039284 4147.0 77.767899 3981.0 81.01017 4014.0 91.054283 103519.0 91.060226 5152.0 92.382187 4182.0 93.07 44134.0 95.08535 5706.0 104.292648 3917.0 106.041473 5120.0 109.064743 15499.0 113.49472 4153.0 121.06469 240764.0 123.080353 136320.0 131.043854 3924.0 135.0439 105981.0 135.080536 26029.0 136.05191 4931459.0 139.075241 118254.0 150.067383 20731.0 150.596649 5135.0 151.075302 6641125.0 153.09079 4149.0 165.090973 600719.0 166.086212 75937.0 169.086304 37668.0 180.101761 254717.0 226.098877 15064.0 227.105392 5301.0 235.26445 3222.0 238.099136 69222.0 239.107498 26966.0 241.122375 41739.0 254.09317 54802.0 255.101166 8195.0 268.038147 3677.0 269.116852 256438.0 270.124512 18589.0 273.149719 4584.0 285.107269 4186.0 286.119598 23996.0 289.141083 13564.0 294.920837 3822.0 301.143036 3136797.0 318.169464 3775734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104069 PEPMASS=635.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="bis[(3,5-dimethoxyphenyl)methyl]amine CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNCc2cccc(OC)c2OC)cc(OC)c1 INCHI=InChI=1S/C18H23NO4/c1-20-15-8-13(9-16(10-15)21-2)11-19-12-14-6-5-7-17(22-3)18(14)23-4/h5-10,19H,11-12H2,1-4H3 INCHIAUX=QJBUAXNMSWORKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104069 SCANS=1635 52.795799 3311.0 55.968891 2764.0 72.563171 2972.0 91.054489 5160.0 103.4132 3893.0 118.660889 3892.0 121.064682 15573.0 122.977119 2858.0 123.080643 3714.0 135.043884 4294.0 136.051926 308506.0 139.07515 11932.0 151.075317 445860.0 161.854263 3058.0 165.091003 36196.0 167.570938 2966.0 177.841095 3606.0 179.977463 3803.0 180.101425 17129.0 238.099106 2848.0 269.116852 19571.0 301.142975 150887.0 304.013092 3167.0 318.169556 1372360.0 352.384247 3189.0 653.176086 3568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104070 PEPMASS=384.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-3-[4-(2-hydroxyethyl)piperazinyl]-4-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCN1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1 INCHI=InChI=1S/C21H22ClN3O2/c22-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)20(21(27)23-18)25-10-8-24(9-11-25)12-13-26/h1-7,14,26H,8-13H2,(H,23,27) INCHIAUX=XLYSDMZAMKIWBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104070 SCANS=1636 50.626591 3828.0 50.774849 4575.0 53.354252 3402.0 58.06575 8128.0 68.049789 19159.0 70.065536 403458.0 72.081169 5068.0 74.060387 5683.0 82.053062 7588.0 83.060516 40511.0 84.080963 36771.0 86.060188 30933.0 86.097221 4995.0 88.075882 1384075.0 94.065041 4228.0 96.081039 21294.0 100.075706 42822.0 102.091209 8752.0 112.075523 53919.0 114.091316 191095.0 118.661423 6342.0 131.07312 32004.0 157.988815 4959.0 160.075256 7964.0 170.05986 8803.0 217.088303 81064.0 219.089691 36606.0 233.107101 40672.0 234.089966 6955.0 234.114929 24135.0 238.04274 34002.0 242.072052 7322.0 245.082657 42555.0 246.079453 19009.0 247.086182 1218247.0 252.057404 140808.0 254.035782 16251.0 254.071289 9498.0 261.101776 201224.0 262.042877 17160.0 262.079651 9386.0 262.109406 169760.0 262.140717 5991.0 264.044464 7726.0 268.049805 29363.0 269.049377 51300.0 269.083344 529210.0 270.054535 34145.0 271.061096 30820.0 273.10141 6623.0 279.06958 37223.0 280.05191 516103.0 281.047058 119385.0 282.055481 175467.0 283.062469 23162.0 295.063416 162653.0 296.072205 7761.0 297.078461 5347584.0 299.09494 40934.0 309.0755 18708.0 311.091949 32521.0 321.078827 23682.0 322.073547 138658.0 323.094116 48609.0 324.089203 9076.0 325.109131 24668.0 336.090149 17699.0 337.097076 580919.0 338.105347 10100.0 340.120728 20025.0 349.177521 7209.0 355.108002 10699.0 364.120209 28713.0 366.13501 8092.0 382.131256 271941.0 383.138336 5960.0 384.14682 22469750.0 386.106903 13000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104071 PEPMASS=406.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-3-[4-(2-hydroxyethyl)piperazinyl]-4-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCN1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1 INCHI=InChI=1S/C21H22ClN3O2/c22-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)20(21(27)23-18)25-10-8-24(9-11-25)12-13-26/h1-7,14,26H,8-13H2,(H,23,27) INCHIAUX=XLYSDMZAMKIWBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104071 SCANS=1637 83.004898 3007.0 104.76593 3043.0 118.675636 4064.0 130.394379 3578.0 135.534668 3269.0 404.017731 6557.0 406.128845 6901144.0 408.251068 5579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104072 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-3-[4-(2-hydroxyethyl)piperazinyl]-4-phenylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCN1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1 INCHI=InChI=1S/C21H22ClN3O2/c22-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)20(21(27)23-18)25-10-8-24(9-11-25)12-13-26/h1-7,14,26H,8-13H2,(H,23,27) INCHIAUX=XLYSDMZAMKIWBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104072 SCANS=1638 59.438179 2520.0 86.061241 4034.0 104.308838 3141.0 118.677559 4115.0 124.253357 2938.0 267.033234 50950.0 268.037537 19925.0 269.049408 14768.0 274.752014 3188.0 281.049011 17465.0 291.057434 4018.0 293.049194 5987.0 295.064148 69703.0 297.080536 17224.0 308.061401 4202.0 322.073425 4065.0 338.106354 47661.0 352.121704 41882.0 380.116425 11503.0 382.133331 2666136.0 396.901031 2883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104073 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(benzimidazol-2-ylthiomethyl)-4-methoxybenzaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14N2O2S/c1-20-15-7-6-11(9-19)8-12(15)10-21-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,17,18) INCHIAUX=SYPXMILWPQNCMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104073 SCANS=1639 53.039028 13106.0 65.038803 21163.0 67.054543 17762.0 67.058327 2806.0 82.385719 3618.0 91.054314 298688.0 93.069946 325765.0 95.048889 6162.0 106.041168 19317.0 109.065063 27552.0 119.049088 170571.0 119.05896 11466.0 121.06472 165337.0 121.074654 5195.0 122.370499 3339.0 124.051697 4647.0 134.03627 23015.0 137.059723 85473.0 138.028946 2925.0 147.043015 3376.0 147.055222 58584.0 149.059601 5063343.0 149.533249 3196.0 152.046402 38757.0 163.032578 4203.0 178.352951 2739.0 189.907043 2984.0 272.148224 13484.0 294.909241 2842.0 298.722382 3296.0 299.084381 1544373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104074 PEPMASS=297.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(benzimidazol-2-ylthiomethyl)-4-methoxybenzaldehyde CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14N2O2S/c1-20-15-7-6-11(9-19)8-12(15)10-21-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,17,18) INCHIAUX=SYPXMILWPQNCMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104074 SCANS=1640 52.005711 2312.0 57.97525 5923.0 66.534286 2558.0 70.310997 2366.0 73.954277 3171.0 74.045036 2817.0 81.611717 2778.0 90.23243 2627.0 92.115158 2635.0 104.287689 2899.0 112.985626 14340.0 148.010162 657358.0 163.03363 61342.0 205.077744 3844.0 233.072052 94841.0 236.04129 15756.0 237.049698 60029.0 258.420959 2904.0 264.036346 150897.0 265.044342 2212300.0 283.05423 46507.0 287.409424 2540.0 296.980621 4802.0 297.070465 208314.0 309.034149 18938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104075 PEPMASS=321.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(benzimidazol-2-ylthiomethyl)-4-methoxybenzaldehyde CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14N2O2S/c1-20-15-7-6-11(9-19)8-12(15)10-21-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,17,18) INCHIAUX=SYPXMILWPQNCMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104075 SCANS=1641 53.458691 2123.0 54.26466 2085.0 66.135048 2844.0 68.582733 2177.0 104.275146 2297.0 159.675995 2731.0 172.005814 20690.0 244.78537 2474.0 256.842682 2663.0 264.585602 2547.0 274.852875 3456.0 321.066101 1640011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104076 PEPMASS=333.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(benzimidazol-2-ylthiomethyl)-4-methoxybenzaldehyde CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14N2O2S/c1-20-15-7-6-11(9-19)8-12(15)10-21-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,17,18) INCHIAUX=SYPXMILWPQNCMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104076 SCANS=1642 57.990749 2143.0 60.540321 2208.0 62.645512 2181.0 92.386993 2999.0 148.010025 44263.0 157.985565 2592.0 163.033691 3335.0 186.128632 2375.0 199.847961 2520.0 209.220856 3217.0 209.240326 2755.0 264.037476 4966.0 264.959198 3261.0 265.044037 197483.0 297.070343 142119.0 329.625427 2427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104077 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 INCHIAUX=QELDJEKNFOQJOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104077 SCANS=1643 61.079899 4250.0 66.738968 3998.0 73.313393 3973.0 78.374786 4585.0 104.280693 5357.0 118.648369 5539.0 129.453644 4381.0 136.204926 5605.0 165.071671 5248.0 176.064407 5215.0 178.079559 5439.0 186.684097 4745.0 189.072449 7587.0 191.085587 114855.0 192.093842 4879.0 193.100845 6684.0 194.072632 7945.0 200.893372 5157.0 203.085999 4819.0 205.064606 10014.0 205.100662 6376.0 206.07341 8368.0 207.080658 9588.0 208.088562 47349.0 209.096527 9724.0 218.072083 8939.0 219.080093 200269.0 220.088745 64157.0 221.095673 74094.0 222.06781 9412.0 222.103561 5338.0 223.111343 89001.0 224.083344 25880.0 231.080215 26651.0 233.096878 34376.0 234.066544 5500.0 235.0755 57252.0 236.082932 791506.0 237.090561 62344.0 239.106277 17014.0 246.067383 10254.0 247.045258 9759.0 247.075012 453252.0 248.082916 1852744.0 249.058197 5942.0 249.090286 129085.0 250.099579 33884.0 251.106339 922401.0 252.078659 21346.0 253.086075 44814.0 254.092972 6330.0 261.090607 60888.0 262.098602 78245.0 263.069733 44644.0 264.077759 1709644.0 265.085541 727970.0 266.092346 9189.0 266.825134 5126.0 267.101318 315084.0 268.109497 48325.0 277.085449 7976.0 278.09256 46818.0 279.101227 6253182.0 280.108917 1623074.0 281.080414 646437.0 281.112122 25343.0 284.10321 36625.0 285.110504 7666.0 286.120056 5701.0 293.116333 19588.0 294.125031 7101.0 295.094482 5083.0 296.103912 1750663.0 299.127472 111745.0 310.146545 17375.0 311.127228 6194387.0 313.142273 25014.0 325.143738 23149.0 327.145966 18228.0 340.531372 9910.0 342.169464 15294076.0 343.816559 16850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104078 PEPMASS=364.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 INCHIAUX=QELDJEKNFOQJOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104078 SCANS=1644 74.09214 2624.0 78.541687 2631.0 79.376511 2545.0 80.132202 2882.0 92.376602 2999.0 93.365341 2665.0 104.287827 3690.0 142.397324 2873.0 172.981674 3206.0 349.127625 39903.0 364.151611 3958428.0 382.161041 31096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104079 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C19H20N2O/c1-13-7-9-15(10-8-13)19(22)20-12-11-16-14(2)21-18-6-4-3-5-17(16)18/h3-10,21H,11-12H2,1-2H3,(H,20,22) INCHIAUX=UFVAHARQVVXOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104079 SCANS=1645 65.039124 12296.0 66.403793 2478.0 67.055038 4360.0 72.480423 3017.0 73.984528 3590.0 91.054283 23914.0 109.065193 4167.0 119.049232 1629934.0 120.05349 3222.0 126.600357 3104.0 130.065887 4643.0 131.085892 3436.0 132.081314 6245.0 136.075714 36880.0 143.072922 61666.0 146.096085 5129.0 157.088242 11966.0 157.582352 11445.0 158.096481 6668651.0 158.61322 6914.0 159.022217 3314.0 162.091125 126842.0 193.052597 3337.0 258.127411 5432.0 276.13858 62995.0 293.16452 1074765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104080 PEPMASS=315.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C19H20N2O/c1-13-7-9-15(10-8-13)19(22)20-12-11-16-14(2)21-18-6-4-3-5-17(16)18/h3-10,21H,11-12H2,1-2H3,(H,20,22) INCHIAUX=UFVAHARQVVXOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104080 SCANS=1646 57.158619 3198.0 59.169121 2843.0 85.505676 2810.0 99.361839 2927.0 150.285873 2870.0 256.099365 3901.0 257.114807 3536.0 258.120331 3355.0 259.123535 29968.0 271.08725 15915.0 279.230713 7437.0 299.082336 33183.0 300.088379 72678.0 300.125061 5540.0 315.112 2950965.0 315.147003 6615689.0 319.309143 3337.0 356.17157 5240.0 443.917664 4444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104081 PEPMASS=291.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C19H20N2O/c1-13-7-9-15(10-8-13)19(22)20-12-11-16-14(2)21-18-6-4-3-5-17(16)18/h3-10,21H,11-12H2,1-2H3,(H,20,22) INCHIAUX=UFVAHARQVVXOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104081 SCANS=1647 55.25729 2189.0 73.98484 3010.0 82.433159 2143.0 92.414543 2111.0 130.065689 3622.0 134.06134 569656.0 154.993301 3511.0 180.989136 2993.0 204.989777 18875.0 242.986847 4228.0 246.9814 4600.0 270.981354 53093.0 290.986542 55859.0 291.150635 936009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104082 PEPMASS=337.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C19H20N2O/c1-13-7-9-15(10-8-13)19(22)20-12-11-16-14(2)21-18-6-4-3-5-17(16)18/h3-10,21H,11-12H2,1-2H3,(H,20,22) INCHIAUX=UFVAHARQVVXOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104082 SCANS=1648 63.741451 2233.0 65.141739 2405.0 92.414574 3877.0 92.994957 3419.0 104.325333 2285.0 108.990189 4418.0 111.928261 2359.0 116.995567 2727.0 127.596481 2598.0 134.061478 20857.0 134.071304 2823.0 136.265121 2602.0 143.556473 2128.0 154.991898 3156.0 158.030899 2623.0 160.039673 2663.0 165.899857 2938.0 170.986984 5698.0 190.05101 3134.0 192.988541 2689.0 200.879913 3930.0 204.988617 12587.0 210.453384 9051.0 220.982513 9844.0 242.986313 2998.0 266.986847 23766.0 268.867432 10702.0 270.981262 28895.0 276.99118 2852.0 291.150513 105665.0 292.981537 5132.0 316.941772 3647.0 316.983185 95022.0 336.977173 134866.0 337.117767 15464.0 344.779297 2358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104083 PEPMASS=253.086 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-2-[4-phenyl-5-(3,4,5-trimethoxyphenyl)(1,2,4 -triazol-3-ylthio)]acetamide CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(O)=NN=Cc3cccnc3)n2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N6O4S/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17/h4-15H,16H2,1-3H3,(H,28,32)/b27-15+ INCHIAUX=VJDGWXPJZPCCKQ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104083 SCANS=1649 57.8894 2663.0 72.414177 2719.0 78.0345 4313.0 79.04187 70110.0 82.398216 3043.0 91.054337 7388.0 92.049477 6238.0 93.057327 65458.0 98.984207 11041.0 105.044693 1040554.0 106.053513 59167.0 106.06501 105873.0 107.060593 26686.0 108.044434 5246.0 109.451103 2885.0 111.031403 353636.0 112.034691 12034.0 119.060059 35135.0 120.055649 61894.0 120.068031 42911.0 122.071327 59129.0 129.016205 3196.0 134.059738 70702.0 148.049805 3928.0 149.016388 4384.0 150.02475 6447.0 162.065948 114634.0 163.073944 80657.0 188.059708 3716.0 193.069672 24812.0 193.089218 7067.0 194.039536 3481.0 194.080978 16677.0 195.064896 126666.0 207.062836 4030.0 208.070312 4265.0 216.067108 3746.0 220.096985 13211.0 222.067612 5632.0 222.571762 36121.0 224.066406 6479.0 230.065033 157862.0 230.564529 23967.0 231.072754 12497.0 236.065002 31818.0 236.104675 3955.0 236.568878 25617.0 238.062378 92570.0 238.56427 14769.0 245.06958 54924.0 245.574081 28414.0 249.0867 90371.0 253.085831 6072397.0 253.587204 838150.0 270.110809 32810.0 273.598328 69455.0 274.099976 7561.0 281.059601 5764.0 282.068542 14513.0 285.058075 4488.0 291.098999 4995.0 296.048157 24745.0 297.056122 6075.0 298.063416 12612.0 300.080261 31058.0 310.063538 4619.0 312.04184 15053.0 312.08078 14893.0 313.047943 3924.0 323.073334 12506.0 324.132935 67954.0 326.059998 10899.0 327.062012 4403.0 327.142761 4678.0 328.074554 77983.0 338.06012 5404.0 342.089966 526469.0 343.096863 160496.0 344.104523 22727.0 353.122528 62107.0 354.054291 13980.0 355.085846 43528.0 356.100983 4252.0 357.109314 16219.0 371.080353 19401.0 383.116333 6524.0 384.099701 77503.0 385.097961 17949.0 401.127563 225478.0 402.130005 20215.0 505.165009 6250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104084 PEPMASS=505.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-2-[4-phenyl-5-(3,4,5-trimethoxyphenyl)(1,2,4 -triazol-3-ylthio)]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(O)=NN=Cc3cccnc3)n2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N6O4S/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17/h4-15H,16H2,1-3H3,(H,28,32)/b27-15+ INCHIAUX=VJDGWXPJZPCCKQ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104084 SCANS=1650 52.316071 3753.0 56.078571 3352.0 59.296459 2994.0 80.049629 6887.0 81.46283 3072.0 85.058418 3090.0 104.048981 6947.0 105.044533 6325.0 106.064842 5699.0 108.043983 8722.0 113.680199 3347.0 120.055763 25016.0 122.071243 38455.0 124.021606 5186.0 133.064575 17909.0 134.071014 47292.0 149.016724 26453.0 162.066727 53966.0 163.033417 3299.0 165.024216 3703.0 165.090469 13793.0 169.599655 3566.0 178.062592 13630.0 189.065491 4679.0 193.070984 74181.0 193.08905 183819.0 194.038391 8671.0 194.081009 16656.0 195.065155 1807636.0 207.076401 5408.0 208.055847 17589.0 208.084167 6696.0 249.0867 828647.0 250.040161 22933.0 270.070801 3539.0 270.11087 4777.0 281.05838 6575.0 291.860657 3557.0 296.048279 32103.0 297.122681 16297.0 298.063385 39789.0 303.210663 6319.0 309.055756 4687.0 310.065002 18572.0 311.071991 7858.0 312.043762 18994.0 312.133606 28039.0 314.058044 13338.0 324.133636 15640.0 326.056183 4607.0 328.075317 36636.0 329.083832 4497.0 338.058197 7869.0 342.090393 157398.0 343.102661 5010.0 344.105988 267153.0 345.51413 3866.0 353.122467 6164.0 356.105652 46162.0 368.067566 6228.0 384.100739 2018366.0 505.164886 4705039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104085 PEPMASS=503.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-2-[4-phenyl-5-(3,4,5-trimethoxyphenyl)(1,2,4 -triazol-3-ylthio)]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(O)=NN=Cc3cccnc3)n2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N6O4S/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17/h4-15H,16H2,1-3H3,(H,28,32)/b27-15+ INCHIAUX=VJDGWXPJZPCCKQ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104085 SCANS=1651 57.061798 2918.0 57.975189 445765.0 72.97477 6195.0 79.144638 3173.0 87.985672 3388.0 90.034523 24485.0 117.045486 187362.0 118.040916 57318.0 118.354187 3634.0 118.6698 3336.0 120.056358 16686.0 136.02211 27975.0 136.227325 4278.0 149.017502 4113.0 178.050735 40516.0 211.249741 3409.0 231.507843 3569.0 232.703598 3294.0 249.098984 3610.0 266.066711 3173.0 295.090454 16033.0 310.118408 72465.0 311.114899 20274.0 312.044708 315606.0 324.120667 4581.0 325.13089 12155.0 326.115143 12766.0 327.021851 5978.0 327.035492 7177.0 327.067902 405464.0 342.091583 1129103.0 382.087463 13333.0 384.090515 6511.0 388.796936 3897.0 399.113953 477797.0 414.143494 38636.0 429.167786 736113.0 503.150909 1621201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104086 PEPMASS=549.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-2-[4-phenyl-5-(3,4,5-trimethoxyphenyl)(1,2,4 -triazol-3-ylthio)]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(O)=NN=Cc3cccnc3)n2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N6O4S/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17/h4-15H,16H2,1-3H3,(H,28,32)/b27-15+ INCHIAUX=VJDGWXPJZPCCKQ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104086 SCANS=1652 56.7365 2512.0 57.97522 3390.0 81.878616 2674.0 82.40815 2473.0 83.242599 2852.0 90.396317 2877.0 94.493477 2447.0 95.703201 2547.0 116.820587 2939.0 126.842812 2445.0 133.572327 2268.0 134.232376 2451.0 147.366577 2878.0 233.459763 2866.0 241.068497 2466.0 312.04129 3545.0 337.103119 2880.0 342.090698 12667.0 429.165985 5074.0 503.152924 36215.0 508.704529 2769.0 521.546875 2616.0 544.030945 3180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104087 PEPMASS=251.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-phenyl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C=CC(=O)c2ccccc2)c(C)c1 INCHI=InChI=1S/C18H18O/c1-13-11-14(2)17(15(3)12-13)9-10-18(19)16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+ INCHIAUX=KPFVYLKSZJDQAE-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104087 SCANS=1653 51.023529 8771.0 53.039101 8594.0 67.891006 6306.0 67.895264 6963.0 77.039192 10359.0 78.08654 5632.0 79.054459 120973.0 84.959923 9352.0 91.054428 141162.0 95.049217 24681.0 98.984123 52856.0 103.054283 184577.0 104.434258 6066.0 105.033546 2753145.0 105.069923 105868.0 107.049217 156047.0 107.085381 8123.0 115.054237 76259.0 117.069794 129756.0 119.086021 49987.0 121.101158 78918.0 129.068924 44755.0 130.077576 105625.0 131.04921 1255782.0 133.100647 36536.0 136.216003 8652.0 143.085587 118798.0 145.101242 1994162.0 147.080383 26025.0 149.095688 32538.0 155.08609 41628.0 158.072617 12265.0 167.085007 9848.0 173.096161 3215880.0 179.086075 11207.0 181.101517 26182.0 191.084808 25231.0 192.093155 36086.0 193.101318 22827.0 194.109177 10220.0 195.116745 13805.0 203.086334 12910.0 205.101501 27057.0 206.108078 14256.0 207.116409 55350.0 208.124405 28367.0 209.131607 26688.0 217.102478 8052.0 218.108932 732132.0 221.096375 11421.0 221.132309 95906.0 222.104553 6948.0 223.148041 121312.0 233.132309 1954838.0 236.119522 124998.0 250.120605 12943.0 251.142807 17164100.0 252.171967 12919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104088 PEPMASS=273.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-phenyl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C=CC(=O)c2ccccc2)c(C)c1 INCHI=InChI=1S/C18H18O/c1-13-11-14(2)17(15(3)12-13)9-10-18(19)16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+ INCHIAUX=KPFVYLKSZJDQAE-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104088 SCANS=1654 61.856239 2448.0 62.95512 2290.0 66.749443 3560.0 86.797203 2173.0 118.669319 2954.0 185.411194 2641.0 238.44902 5732.0 263.85556 2733.0 273.09079 976467.0 273.124969 1746448.0 273.162384 72761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104089 PEPMASS=362.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methyl-4-[(1-methyl-5-phenylimidazol-2-ylthio)methyl]hydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3ncc(-c4ccccc4)n3C)c2c1 INCHI=InChI=1S/C21H19N3OS/c1-14-8-9-18-17(10-14)16(11-20(25)23-18)13-26-21-22-12-19(24(21)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,25) INCHIAUX=SWVUHHODQJZXJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104089 SCANS=1655 56.797001 2989.0 66.740387 3687.0 69.892227 3016.0 82.398567 3654.0 104.283493 4005.0 130.065445 7247.0 131.072906 14506.0 144.080856 115382.0 148.021545 218953.0 148.196075 3577.0 159.091736 191967.0 171.091919 14189.0 172.061966 4508.0 172.075638 188821.0 173.083496 796459.0 176.05307 20087.0 189.048065 1213957.0 190.055878 3022432.0 191.062851 7399.0 195.033554 4273.0 204.047485 84068.0 204.067551 6422.0 218.325333 3913.0 320.899078 6128.0 328.142517 34425.0 329.152069 19466.0 360.35257 5835.0 362.131836 7799193.0 363.92865 7437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104090 PEPMASS=384.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methyl-4-[(1-methyl-5-phenylimidazol-2-ylthio)methyl]hydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3ncc(-c4ccccc4)n3C)c2c1 INCHI=InChI=1S/C21H19N3OS/c1-14-8-9-18-17(10-14)16(11-20(25)23-18)13-26-21-22-12-19(24(21)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,25) INCHIAUX=SWVUHHODQJZXJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104090 SCANS=1656 53.78249 2275.0 74.473999 2897.0 91.860771 2415.0 186.745575 2797.0 195.065155 84997.0 212.037689 546942.0 220.494293 3332.0 384.113708 1557320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104091 PEPMASS=360.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-methyl-4-[(1-methyl-5-phenylimidazol-2-ylthio)methyl]hydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3ncc(-c4ccccc4)n3C)c2c1 INCHI=InChI=1S/C21H19N3OS/c1-14-8-9-18-17(10-14)16(11-20(25)23-18)13-26-21-22-12-19(24(21)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,25) INCHIAUX=SWVUHHODQJZXJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104091 SCANS=1657 57.975262 13854.0 59.344349 2556.0 60.27631 2154.0 60.54731 2492.0 71.862022 2285.0 72.356483 2305.0 92.393333 2409.0 103.920708 4081.0 118.674133 3140.0 134.884598 2141.0 171.068985 4438.0 172.07753 3638.0 188.060364 2374.0 189.048935 3657.0 203.058273 20121.0 215.491333 2676.0 233.878265 3649.0 291.884155 26493.0 360.117584 167496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104092 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104092 SCANS=1658 53.943951 4259.0 58.065639 10805.0 73.535782 4148.0 73.587151 4065.0 75.383102 4189.0 76.298912 4740.0 77.054817 4367.0 81.520721 6060.0 81.525574 5398.0 81.783112 4286.0 82.391609 5829.0 87.82798 4305.0 88.288757 5263.0 102.426628 6537.0 106.055687 4197.0 106.564293 4362.0 165.070724 7542.0 178.076294 5900.0 189.071457 11276.0 191.085022 160963.0 192.093384 8465.0 193.100876 24689.0 194.072647 30810.0 195.080231 7314.0 203.086121 9502.0 205.064972 28701.0 205.099991 6551.0 206.070312 8816.0 207.079803 11012.0 208.088242 56191.0 209.095062 28500.0 218.071671 18742.0 219.080124 278449.0 220.088028 72835.0 221.095505 103746.0 222.067688 8493.0 222.100021 4957.0 223.111298 124640.0 224.082489 47547.0 231.079575 33434.0 233.059647 8809.0 233.09584 58710.0 234.064941 6370.0 235.074814 84028.0 236.082626 1084425.0 237.090408 87343.0 237.416672 4442.0 238.063278 10727.0 239.106155 27327.0 246.066956 24828.0 247.074783 649643.0 248.082672 2538579.0 249.057816 8963.0 249.090118 182233.0 250.099213 43899.0 251.10611 1242574.0 252.077286 42413.0 253.085266 55697.0 254.091934 6006.0 261.090881 93224.0 262.098297 109783.0 263.069702 57166.0 264.077545 2366742.0 265.085266 1026707.0 266.058746 6982.0 266.092285 19081.0 267.100861 458864.0 268.108978 67255.0 277.085419 23326.0 278.092773 76367.0 279.100922 8271473.0 280.108612 2084045.0 281.080078 846735.0 281.111572 26369.0 284.103607 45174.0 285.111511 10730.0 286.118683 18641.0 293.117432 22901.0 294.123047 20354.0 295.096283 7243.0 296.103607 2292760.0 298.121185 10191.0 299.126648 162475.0 299.162262 8512.0 310.142303 29515.0 311.126892 8145622.0 313.1409 40666.0 325.14151 24104.0 327.145264 24191.0 342.169159 19640348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104093 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104093 SCANS=1659 58.06567 10774.0 73.952164 9314.0 77.054764 8328.0 82.395287 8143.0 92.812309 7932.0 93.108299 6859.0 96.065109 7164.0 104.283867 6711.0 119.215446 7505.0 165.070618 12701.0 176.062408 10206.0 178.079666 7965.0 179.086105 15613.0 189.070618 30470.0 190.07695 9851.0 191.084991 306942.0 192.093216 17026.0 193.100723 37721.0 194.072418 37060.0 195.080307 15948.0 203.086273 8863.0 205.065216 34947.0 205.101349 9642.0 207.081039 15579.0 208.088776 106923.0 209.095047 30092.0 218.071213 27339.0 219.07991 500516.0 220.08815 129956.0 221.060532 10882.0 221.095535 196132.0 222.067398 16759.0 222.103271 7923.0 223.075623 15283.0 223.110977 224668.0 224.082855 60985.0 225.091888 10417.0 231.077866 55298.0 233.060043 32140.0 233.095764 94929.0 234.066071 17038.0 235.076004 134855.0 236.08252 1923241.0 237.090607 168151.0 238.063232 8653.0 239.105499 45291.0 246.068008 38021.0 247.074631 1168444.0 248.082581 4538748.0 249.058228 16053.0 249.090164 326103.0 250.098862 75700.0 251.106018 2225738.0 252.077301 72545.0 253.085602 96768.0 254.093018 10317.0 261.090149 172992.0 262.098083 236418.0 263.069427 130672.0 264.077423 4196356.0 265.085205 1757019.0 266.056824 10083.0 266.092072 33172.0 267.100708 778809.0 268.108917 104305.0 269.079987 12761.0 277.08609 38167.0 278.092926 142244.0 279.1008 14649461.0 280.108551 3689341.0 281.080017 1480672.0 281.11084 52929.0 283.130737 10689.0 284.104736 81752.0 285.108826 13546.0 286.11911 31801.0 293.116364 51506.0 294.124115 45484.0 296.103485 4118580.0 298.117889 11764.0 299.126526 308438.0 310.146484 57490.0 311.12674 14519511.0 313.140656 75275.0 325.142242 49295.0 327.146088 33627.0 340.536743 11867.0 342.168976 32887168.0 343.814667 12172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104094 PEPMASS=364.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104094 SCANS=1660 55.771191 2531.0 55.818321 2513.0 60.067261 2795.0 64.292877 2749.0 92.368538 3562.0 97.028183 13067.0 132.585861 2895.0 136.062057 5517.0 148.060989 6569.0 161.840897 2513.0 214.07196 62815.0 232.082504 72226.0 243.587662 3148.0 334.103943 4047.0 346.112915 6649.0 349.128998 30023.0 362.358582 3847.0 364.151581 4851812.0 365.959167 5137.0 382.161865 42324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104095 PEPMASS=364.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104095 SCANS=1661 50.112598 2415.0 55.17947 2326.0 56.46899 2868.0 82.401642 2764.0 83.162651 2537.0 86.485992 2431.0 87.970291 2835.0 92.652863 2484.0 94.459976 2542.0 104.290466 3257.0 199.28862 2549.0 212.392578 2706.0 237.90567 2824.0 288.600891 2790.0 334.10498 4953.0 348.119049 3177.0 349.127716 25803.0 364.151093 3135235.0 382.16272 29574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104096 PEPMASS=292.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenyl)-4-oxochromen-3-yloxy]ethanenitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3 INCHIAUX=LITCKBAOXMKNTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104096 SCANS=1662 61.681789 4140.0 67.743523 4675.0 69.153831 4239.0 73.945518 4509.0 79.744926 3813.0 91.055519 4485.0 105.033417 7424.0 117.070183 5225.0 118.643509 4182.0 119.049187 106985.0 132.057251 30936.0 133.028595 27142.0 178.078766 6723.0 181.065491 20163.0 181.100708 19320.0 194.072479 6923.0 195.080536 8839.0 209.05954 16325.0 209.095123 14974.0 219.080231 6219.0 223.074005 8847.0 224.082916 212723.0 225.090561 54089.0 236.082504 5345.0 237.054398 2053488.0 247.075638 17270.0 250.061783 17479.0 251.070068 2956136.0 252.077789 19548078.0 253.125244 9645.0 265.085419 502728.0 266.943573 4770.0 292.096405 6715146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104097 PEPMASS=292.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenyl)-4-oxochromen-3-yloxy]ethanenitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3 INCHIAUX=LITCKBAOXMKNTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104097 SCANS=1663 71.165291 2847.0 77.873558 2621.0 82.389458 2823.0 84.959679 4111.0 85.64431 2894.0 104.273087 3100.0 119.049049 27111.0 132.05722 5524.0 133.028198 4629.0 136.201538 3596.0 216.901398 2741.0 223.074295 3793.0 224.083023 45944.0 225.090759 12248.0 237.054382 524269.0 250.063019 2944.0 251.070053 758716.0 252.07782 5270754.0 253.116699 4190.0 265.085846 132683.0 292.096405 1910437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104098 PEPMASS=314.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenyl)-4-oxochromen-3-yloxy]ethanenitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3 INCHIAUX=LITCKBAOXMKNTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104098 SCANS=1664 55.05439 5536.0 64.89222 2941.0 67.335114 3536.0 80.958023 3427.0 82.397346 3323.0 83.085518 5023.0 89.994652 4903.0 92.374428 4992.0 104.698448 3398.0 105.666763 3464.0 118.651352 3860.0 141.108841 3621.0 143.907913 3744.0 147.551086 3532.0 157.97261 3668.0 173.086777 3370.0 173.47052 3677.0 187.017715 3324.0 231.049835 12698.0 239.551849 4180.0 240.054337 8138.0 251.644058 3600.0 271.060364 33804.0 272.06311 273199.0 273.051056 5095.0 274.059601 10611290.0 281.094788 4244.0 292.069885 37380.0 293.08551 42741.0 293.584778 15773.0 301.589264 12849.0 302.091278 141282.0 302.59024 63761.0 303.092133 6494.0 307.229187 3357.0 313.59906 25025.0 314.07782 4380594.0 315.085876 49543.0 332.090302 22795.0 355.105408 24783.0 461.097778 6374.0 511.022552 3869.0 542.372437 4633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104099 PEPMASS=314.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenyl)-4-oxochromen-3-yloxy]ethanenitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3 INCHIAUX=LITCKBAOXMKNTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104099 SCANS=1665 51.842369 2588.0 51.891232 2601.0 56.200661 2350.0 56.43248 2815.0 59.331829 2481.0 59.51178 2530.0 60.517368 2859.0 74.753304 2779.0 150.484543 2405.0 218.341171 2834.0 267.928284 4077.0 274.059631 2615709.0 292.069885 3859.0 314.078522 819279.0 315.085144 26700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104100 PEPMASS=362.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[bisbenzylamino]-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1O INCHI=InChI=1S/C23H23NO3/c1-27-23-14-20(12-13-21(23)25)22(26)17-24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,25H,15-17H2,1H3 INCHIAUX=QXVWXZGTMHKLSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104100 SCANS=1666 54.544128 2836.0 65.038948 48609.0 82.389961 3367.0 85.852028 2804.0 86.929779 3438.0 90.046227 4520.0 91.054291 4264199.0 104.299156 4175.0 106.065102 20853.0 118.065018 116641.0 120.080589 266251.0 132.044464 23597.0 133.028107 26030.0 137.05957 143377.0 151.03833 23957.0 153.070267 3853.0 155.789856 3319.0 164.070145 18309.0 165.054352 6754.0 165.069794 19698.0 166.077225 82337.0 176.069702 4153.0 179.085495 27601.0 181.100845 636554.0 192.065018 6598.0 210.126801 39467.0 213.0905 279715.0 220.075073 6239.0 221.083817 5976.0 222.090942 104899.0 238.085358 4541.0 239.481018 3690.0 252.101364 4889.0 253.110016 29110.0 254.117218 124324.0 270.111786 396110.0 312.137756 21556.0 344.164001 21093.0 362.174194 7805846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104101 PEPMASS=384.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[bisbenzylamino]-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one, chloride CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1O INCHI=InChI=1S/C23H23NO3/c1-27-23-14-20(12-13-21(23)25)22(26)17-24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,25H,15-17H2,1H3 INCHIAUX=QXVWXZGTMHKLSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104101 SCANS=1667 54.906231 2135.0 64.014763 2695.0 88.192848 2944.0 89.443161 2375.0 91.559013 2454.0 92.387993 2483.0 96.980614 2207.0 99.487289 2499.0 103.975822 2289.0 104.300301 2676.0 124.455727 2483.0 136.226257 2733.0 138.523758 2337.0 243.652527 2491.0 384.156189 1149033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104102 PEPMASS=360.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[bisbenzylamino]-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one, chloride CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1O INCHI=InChI=1S/C23H23NO3/c1-27-23-14-20(12-13-21(23)25)22(26)17-24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,25H,15-17H2,1H3 INCHIAUX=QXVWXZGTMHKLSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104102 SCANS=1668 58.904541 2057.0 66.755981 2190.0 104.317062 2388.0 109.029503 14233.0 121.029289 13013.0 122.037292 10290.0 123.008591 17263.0 135.008804 4256.0 146.706436 2442.0 149.024628 20597.0 150.018417 4469.0 150.032288 125013.0 160.633469 2328.0 210.092392 4780.0 233.878922 5596.0 254.082413 170458.0 291.884064 16749.0 345.137085 279606.0 360.160675 1029866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104103 PEPMASS=302.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-chloro(2-pyridyl))-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1ccc(Cl)cn1 INCHI=InChI=1S/C16H16ClN3O/c17-14-5-6-15(18-9-14)19-16(21)11-20-8-7-12-3-1-2-4-13(12)10-20/h1-6,9H,7-8,10-11H2,(H,18,19,21) INCHIAUX=DQWVBJJWBWNKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104103 SCANS=1669 73.945473 20690.0 82.390701 27062.0 104.278938 24718.0 105.069893 52169.0 117.069687 198107.0 119.085281 160982.0 129.021469 351723.0 129.069687 106693.0 131.072906 100978.0 134.096313 3463273.0 141.008774 33523.0 141.021255 827316.0 144.080566 100355.0 146.096298 38196388.0 146.554092 27934.0 168.448364 24229.0 169.016159 37281848.0 171.012726 38195.0 172.075607 84635.0 174.09111 1576943.0 213.364319 25267.0 218.019684 25068.0 300.752411 29348.0 302.104889 48777960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104104 PEPMASS=324.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-chloro(2-pyridyl))-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1ccc(Cl)cn1 INCHI=InChI=1S/C16H16ClN3O/c17-14-5-6-15(18-9-14)19-16(21)11-20-8-7-12-3-1-2-4-13(12)10-20/h1-6,9H,7-8,10-11H2,(H,18,19,21) INCHIAUX=DQWVBJJWBWNKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104104 SCANS=1670 50.45945 2419.0 50.809952 2885.0 60.417198 2317.0 82.383499 3061.0 92.365334 2585.0 157.948227 2848.0 190.997757 27793.0 247.790146 2410.0 247.825867 2829.0 310.795074 2328.0 324.086853 1908499.0 342.097412 11344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104105 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5'-DIHYDROXY-4-METHOXYCHALCONE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1 INCHI=InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,17,19H,1H3/b8-4+ INCHIAUX=FUQGIYDZGLORRC-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104105 SCANS=1671 51.36237 6429.0 51.364571 4113.0 55.01849 20901.0 58.971779 4231.0 60.533989 4603.0 68.997803 21746.0 69.033913 9912.0 77.038963 8961.0 79.054741 23998.0 81.033829 70074.0 85.028664 4090.0 89.039177 5025.0 91.054314 41946.0 93.070343 7424.0 96.020599 5422.0 102.046829 5544.0 103.054367 26056.0 104.2826 6663.0 105.069946 775375.0 107.049271 121468.0 109.028191 6962.0 109.065178 8159.0 111.043854 38407.0 115.054466 31090.0 118.041183 69673.0 119.049583 9488.0 121.064934 72965.0 123.044113 1535942.0 127.040527 4328.0 131.04982 10856.0 133.064926 163380.0 133.798935 4459.0 135.044144 128178.0 135.080704 9908.0 136.60881 18977.0 137.023453 12370203.0 137.440491 18827.0 139.039383 26194.0 141.069656 8667.0 145.065552 7177.0 146.036209 293081.0 147.044266 48387.0 148.051941 33661.0 149.059967 22614.0 155.034149 78696.0 157.064972 20646.0 159.08075 7376.0 160.052307 8648.0 160.518463 4510.0 160.531708 25682.0 161.059799 15994968.0 161.590332 25117.0 163.038864 339544.0 165.054626 34361.0 165.069794 22155.0 169.064987 194871.0 173.059769 8885.0 173.09549 9539.0 183.080704 97714.0 187.076401 9756.0 193.064392 6768.0 197.059677 434202.0 201.091003 102325.0 211.074982 122218.0 211.097961 6003.0 214.06485 4391.0 225.090546 19978.0 227.070572 10362.0 229.085892 1759158.0 237.054428 10245.0 238.063385 25088.0 239.070251 6316.0 241.049759 28129.0 243.101761 27423.0 253.086105 71681.0 256.072876 198025.0 269.452118 4777.0 269.944031 21257.0 271.096222 13131895.0 272.257172 16451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104106 PEPMASS=269.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',5'-DIHYDROXY-4-METHOXYCHALCONE CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1 INCHI=InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,17,19H,1H3/b8-4+ INCHIAUX=FUQGIYDZGLORRC-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104106 SCANS=1672 50.61264 2656.0 53.12545 2918.0 57.467892 2582.0 61.031189 2727.0 67.018471 5285.0 68.997742 4441.0 69.034073 11059.0 71.36425 2822.0 79.01886 3233.0 80.026482 14151.0 91.018951 48863.0 92.382133 2998.0 95.013367 12269.0 107.013893 249034.0 108.021683 154789.0 109.029381 34527.0 123.008698 80683.0 124.01651 17872.0 134.997299 4738.0 135.008804 141312.0 136.016541 510615.0 148.016846 39659.0 153.019241 51707.0 161.024368 54640.0 180.005692 20624.0 193.066116 28790.0 195.046005 20896.0 197.060928 4844.0 200.880951 22098.0 209.060928 17391.0 213.054657 22828.0 225.093079 11541.0 225.275131 3038.0 227.071655 36860.0 237.02858 6350.0 237.055679 186166.0 253.05069 17701.0 254.058273 11989.0 267.929382 3487.0 269.08194 4364461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104107 PEPMASS=419.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyl-3,3-dimethyl-1-oxo-11-(3-propoxyphenyl)-2,3,4-trihydro-5H,11H-benzo[ b]benzo[2,1-f]1,4-diazepine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 INCHI=InChI=1S/C26H30N2O3/c1-5-13-31-19-10-8-9-18(14-19)25-24-21(15-26(3,4)16-23(24)30)27-20-11-6-7-12-22(20)28(25)17(2)29/h6-12,14,25,27H,5,13,15-16H2,1-4H3 INCHIAUX=AECKHVBXVWKZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104107 SCANS=1673 55.05471 153249.0 57.52924 89447.0 72.717468 125694.0 75.678688 99940.0 77.988098 120661.0 79.861923 90408.0 83.044159 128005.0 83.049431 3182357.0 92.381622 105187.0 119.060493 216886.0 133.075958 1615308.0 151.423096 121589.0 157.07663 136292.0 161.095505 229529.0 173.107498 194399.0 181.367874 112018.0 183.091965 135934.0 203.143234 186178.0 209.070038 875053.0 213.090149 478245.0 213.139526 109370.0 215.094833 133650.0 215.11795 2366185.0 223.121658 128588.0 227.143082 549756.0 235.087189 409959.0 241.133453 108552576.0 245.154236 164777.0 245.380585 124935.0 250.109955 9694943.0 253.131714 250491.0 265.133392 102712416.0 269.15329 466542.0 279.148773 252420.0 283.143921 57771008.0 295.178497 199744.0 317.163849 693011.0 319.180725 177379.0 321.157684 170594.0 335.174347 1441381.0 359.21283 4696155.0 360.19104 745820.0 368.184753 140433.0 375.205475 181807.0 376.175079 202164.0 377.222504 24233338.0 383.208282 251699.0 401.220795 2148574.0 417.015167 139374.0 419.232635 406294048.0 421.465118 208352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104108 PEPMASS=417.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-acetyl-3,3-dimethyl-1-oxo-11-(3-propoxyphenyl)-2,3,4-trihydro-5H,11H-benzo[ b]benzo[2,1-f]1,4-diazepine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 INCHI=InChI=1S/C26H30N2O3/c1-5-13-31-19-10-8-9-18(14-19)25-24-21(15-26(3,4)16-23(24)30)27-20-11-6-7-12-22(20)28(25)17(2)29/h6-12,14,25,27H,5,13,15-16H2,1-4H3 INCHIAUX=AECKHVBXVWKZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104108 SCANS=1674 57.03421 61662.0 58.029449 367165.0 59.013451 188708.0 87.556892 16162.0 92.050537 668171.0 93.034653 35446.0 97.065857 90328.0 103.369766 13978.0 106.05368 31546.0 107.050499 82740.0 107.061501 439564.0 117.045883 604190.0 123.081284 32355.0 125.522034 15717.0 130.053513 80565.0 131.061478 2620674.0 133.040649 91113.0 133.065765 26465.0 134.061127 355062.0 143.06131 83538.0 145.030472 90227.0 145.040756 1988156.0 145.065811 351911.0 148.052887 174202.0 148.064545 53179.0 149.059723 28923.0 149.071991 486533.0 149.097488 21829.0 161.060837 527821.0 162.043518 129842.0 163.051422 727544.0 169.040955 154678.0 171.092834 726594.0 173.072144 20581.0 175.112823 17758.0 185.072449 138043.0 188.084778 69647.0 188.109039 18689.0 191.107727 1152757.0 197.109787 24305.0 203.107666 417524.0 209.154175 69719.0 210.080673 24049.0 211.088104 94411.0 212.108353 549427.0 213.103668 295673.0 221.108353 81253.0 224.070938 34910.0 225.103836 281196.0 226.099747 1434833.0 235.087631 101650.0 239.095215 29730.0 239.118927 120850.0 240.102951 1499291.0 241.16008 17250.0 243.139694 103178.0 250.111908 147737.0 251.121582 17832.0 253.10112 23413.0 253.135269 62325.0 263.119446 100228.0 264.12674 65810.0 265.134583 305739.0 269.154724 1244205.0 275.081726 197007.0 277.135162 190971.0 281.129272 30145.0 282.150238 89169.0 291.149689 53064.0 293.164642 62435.0 300.103333 25324.0 301.134064 57698.0 305.166962 29006.0 313.131531 24617.0 314.141876 84582.0 315.150879 174856.0 317.166443 29969.0 319.143829 57380.0 331.145966 144267.0 332.155182 143338.0 333.159424 116297.0 333.198456 240057.0 342.175171 54127.0 343.154144 22740.0 344.166351 64458.0 347.213257 34159.0 357.197479 1202946.0 359.176392 17122.0 360.185883 128000.0 369.162537 182085.0 373.193054 120227.0 374.161011 84475.0 375.207825 3067659.0 383.176239 152031.0 384.184021 129577.0 387.172394 94495.0 399.208466 313379.0 401.187561 20696.0 402.193695 143915.0 414.995453 26552.0 416.619659 54282.0 417.218658 60424636.0 419.459595 23446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104109 PEPMASS=441.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyl-3,3-dimethyl-1-oxo-11-(3-propoxyphenyl)-2,3,4-trihydro-5H,11H-benzo[ b]benzo[2,1-f]1,4-diazepine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 INCHI=InChI=1S/C26H30N2O3/c1-5-13-31-19-10-8-9-18(14-19)25-24-21(15-26(3,4)16-23(24)30)27-20-11-6-7-12-22(20)28(25)17(2)29/h6-12,14,25,27H,5,13,15-16H2,1-4H3 INCHIAUX=AECKHVBXVWKZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104109 SCANS=1675 74.382217 3501.0 94.36116 3508.0 104.283043 4161.0 319.296143 3769.0 357.77475 3936.0 367.164703 3451.0 398.161499 16825.0 411.169739 4159.0 438.768433 3591.0 438.828735 12530.0 441.214844 9613774.0 443.622314 7976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104110 PEPMASS=463.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-acetyl-3,3-dimethyl-1-oxo-11-(3-propoxyphenyl)-2,3,4-trihydro-5H,11H-benzo[ b]benzo[2,1-f]1,4-diazepine CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 INCHI=InChI=1S/C26H30N2O3/c1-5-13-31-19-10-8-9-18(14-19)25-24-21(15-26(3,4)16-23(24)30)27-20-11-6-7-12-22(20)28(25)17(2)29/h6-12,14,25,27H,5,13,15-16H2,1-4H3 INCHIAUX=AECKHVBXVWKZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104110 SCANS=1676 52.900681 2407.0 54.178009 2335.0 82.41629 2694.0 114.306412 2519.0 136.235962 2677.0 158.00531 3173.0 165.199326 2577.0 190.928986 3364.0 211.148102 3981.0 307.331696 2558.0 375.207458 3060.0 417.219147 82338.0 462.989746 11779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104111 PEPMASS=188.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,7,8-trimethylhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)cc(O)nc2c1C INCHI=InChI=1S/C12H13NO/c1-7-4-5-10-8(2)6-11(14)13-12(10)9(7)3/h4-6H,1-3H3,(H,13,14) INCHIAUX=QRSYDKNRNVBMFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104111 SCANS=1677 51.785389 2411.0 68.747147 2301.0 84.088882 2266.0 84.95977 5416.0 88.021461 6143.0 92.38765 2673.0 105.909554 2721.0 107.816307 2815.0 132.827332 2669.0 143.085159 17308.0 155.072235 4574.0 158.72757 2960.0 160.635727 3436.0 164.982651 16347.0 165.034286 4426.0 170.096054 153651.0 173.083099 3940.0 187.441528 4366.0 188.106583 4632046.0 188.776459 4528.0 209.180405 3144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104112 PEPMASS=210.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,7,8-trimethylhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)cc(O)nc2c1C INCHI=InChI=1S/C12H13NO/c1-7-4-5-10-8(2)6-11(14)13-12(10)9(7)3/h4-6H,1-3H3,(H,13,14) INCHIAUX=QRSYDKNRNVBMFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104112 SCANS=1678 64.96463 2409.0 65.396347 2288.0 78.015404 2349.0 82.411263 2113.0 84.959412 2413.0 92.390617 3039.0 112.673302 2094.0 127.07608 2069.0 186.964111 8024.0 210.088394 489645.0 211.044342 3126.0 228.100357 8973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104113 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cinchonamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2c1[nH]c2ccccc2c1CCO INCHI=InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14+,18?/m0/s1 INCHIAUX=YAUKSCGKZYUZRH-BWLUYJDISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104113 SCANS=1679 55.05492 4638.0 56.050018 20696.0 68.049782 44169.0 68.792664 4039.0 69.170502 3987.0 70.065643 4047.0 73.930908 5630.0 79.021248 5886.0 79.054443 19825.0 80.049477 31545.0 81.057579 29209.0 81.070213 21220.0 82.065193 72254.0 84.076019 4272.0 84.080704 33310.0 91.054337 54506.0 93.069817 144536.0 94.064972 7656.0 95.072929 19677.0 95.084892 6094.0 96.080566 5315.0 105.069603 28131.0 106.065224 6776.0 107.085472 60986.0 107.932259 4117.0 108.080566 126958.0 109.798599 24375.0 110.096298 13738857.0 110.395348 21640.0 119.085411 61146.0 120.081322 6549.0 122.096161 68039.0 124.111923 24974.0 130.065155 24224.0 132.080475 133138.0 134.096619 33743.0 136.111954 433774.0 138.12822 7634.0 143.073853 5968.0 144.068253 5809.0 144.080643 133835.0 146.095825 18840.0 156.080643 27803.0 156.445526 5065.0 158.096313 129896.0 160.075317 6166.0 162.091812 46601.0 168.079926 5094.0 170.0961 10228.0 172.075684 26817.0 174.09111 1015721.0 176.107086 6374.0 180.080139 8967.0 182.097198 9306.0 184.111679 6682.0 185.366119 6096.0 188.106155 9198.0 194.095535 6880.0 196.111618 7673.0 198.128571 6344.0 200.107025 35598.0 202.12088 33288.0 204.141266 4570.0 206.095901 4901.0 208.112762 31486.0 210.127274 157749.0 212.10556 8657.0 218.97348 20513.0 220.111542 6830.0 222.128372 21476.0 224.142181 6707.0 224.41066 5008.0 226.122269 111072.0 228.137878 1032998.0 232.926697 6622.0 234.127869 6436.0 235.136795 5216.0 236.14357 47102.0 236.983337 187469.0 239.128784 5737.0 240.137955 28886.0 247.133057 4393.0 248.142807 7417.0 250.159103 43734.0 252.135757 4952.0 253.168045 8181.0 254.153549 205492.0 262.158356 96971.0 266.15509 8741.0 267.18576 5627.0 268.168335 81037.0 279.185028 255213.0 280.168976 560839.0 295.877869 24076.0 296.987244 73855.0 297.195465 15924960.0 298.523376 28341.0 299.061218 18318.0 314.876251 4862.0 600.198303 4823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104114 PEPMASS=295.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cinchonamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2c1[nH]c2ccccc2c1CCO INCHI=InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14+,18?/m0/s1 INCHIAUX=YAUKSCGKZYUZRH-BWLUYJDISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104114 SCANS=1680 51.35376 2157.0 60.59132 1986.0 63.69511 2352.0 79.400574 2069.0 81.225899 2372.0 94.442833 2849.0 104.282379 2230.0 118.654243 2589.0 130.983658 2770.0 136.932404 2184.0 158.097458 3663.0 158.950531 5348.0 158.978683 23142.0 164.927353 17925.0 170.097214 2538.0 176.726868 2698.0 188.108109 3911.0 196.647491 2703.0 226.966568 3156.0 251.154526 2529.0 265.170959 35442.0 295.18161 837389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104115 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isovincamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32 INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3 INCHIAUX=RXPRRQLKFXBCSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104115 SCANS=1681 52.61235 2247.0 66.743919 2823.0 70.065338 17473.0 75.221069 2291.0 76.789963 2817.0 82.065063 4543.0 82.40049 2550.0 84.080849 27975.0 108.08123 2632.0 122.096298 3222.0 130.064804 4972.0 132.98967 3200.0 144.081146 29092.0 150.033463 2473.0 158.095993 10540.0 162.619553 2788.0 182.081253 5148.0 194.116821 12525.0 198.126633 3184.0 209.119232 4665.0 210.111877 4297.0 212.127563 6489.0 224.130386 20242.0 224.146271 3157.0 228.067352 2852.0 236.143066 18710.0 238.122604 2971.0 246.127548 3925.0 248.141327 2641.0 250.15625 4129.0 251.153427 3265.0 253.169724 38734.0 254.117752 12588.0 261.151825 3084.0 265.171021 2937.0 266.151917 3692.0 267.125397 2835.0 268.132599 41521.0 277.168854 14569.0 280.132477 61943.0 281.207581 3304.0 294.147644 46307.0 295.180267 54561.0 305.165222 3236.0 306.149292 14523.0 308.163879 37662.0 308.898285 4426.0 325.189789 19774.0 326.17392 25779.0 337.190582 185682.0 338.174805 17674.0 355.201172 2523950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104116 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isovincamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32 INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3 INCHIAUX=RXPRRQLKFXBCSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104116 SCANS=1682 50.28931 3246.0 56.05019 17138.0 57.339802 3569.0 58.065811 6409.0 70.065437 42515.0 82.400658 4054.0 83.026283 3396.0 84.0812 4745.0 85.811188 3852.0 96.518921 3465.0 98.096893 4927.0 106.067307 3327.0 108.285583 3070.0 112.111778 14084.0 122.097076 3459.0 132.081192 4015.0 144.080948 24939.0 158.095825 5361.0 162.091827 4904.0 173.107574 3322.0 192.101181 9157.0 194.098145 7601.0 194.116501 36583.0 204.101196 4383.0 205.089478 6495.0 206.09697 17470.0 208.075882 6539.0 208.111786 21691.0 209.120453 20866.0 216.102051 14475.0 218.095245 4250.0 219.10495 16224.0 220.112366 22234.0 221.120285 26590.0 222.127609 40952.0 223.136017 16123.0 232.112823 8065.0 234.127304 85985.0 235.136749 39643.0 236.143051 6228.0 238.12326 7974.0 239.094406 33947.0 240.101959 17159.0 246.126862 34650.0 248.14183 42362.0 249.149643 23173.0 250.159531 56698.0 252.101242 37610.0 252.130035 4473.0 253.109619 30852.0 254.118011 16458.0 260.14325 20159.0 262.121674 19872.0 264.103394 24529.0 265.10965 98033.0 266.117767 85856.0 266.153595 15522.0 267.125397 101237.0 268.13269 255148.0 274.122559 15157.0 276.128082 27996.0 277.136078 9900.0 277.168915 112151.0 278.116821 27119.0 278.176056 44454.0 279.125488 100934.0 280.132874 1233054.0 281.139618 4962.0 282.148163 70381.0 290.116974 16715.0 291.124847 58846.0 292.132446 81514.0 293.140564 71494.0 294.148346 1581933.0 305.164825 39213.0 306.148834 75967.0 307.144104 76771.0 308.163849 800205.0 309.160034 44526.0 309.194122 6311.0 310.179016 88612.0 320.163422 75204.0 335.593964 15927.0 336.183502 6027.0 337.190521 14354245.0 338.798431 17030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104117 PEPMASS=369.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC INCHI=InChI=1S/C19H20N4O4/c1-23-11-20-22-18(23)12-6-5-7-14(8-12)21-19(24)13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H,21,24) INCHIAUX=MFMVJLZRFANDCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104117 SCANS=1683 55.84914 3694.0 56.714569 3920.0 59.827431 3309.0 79.054657 4730.0 109.064743 5413.0 124.050613 4923.0 135.043793 464374.0 138.067673 27673.0 139.075638 9290.0 151.038864 24833.0 152.046875 6971.0 154.062088 220652.0 156.040939 5313.0 158.070831 77416.0 160.086853 62927.0 163.038635 248107.0 169.085571 85644.0 172.085449 3575.0 173.081177 75610.0 174.089645 1064899.0 175.097488 81880.0 176.081345 31529.0 181.049057 380353.0 184.035919 9156.0 185.323685 4308.0 187.060928 4498.0 188.10495 18509.0 191.069122 9465.0 195.064819 1134372.0 199.060425 15430.0 201.076706 527581.0 209.079956 7011.0 212.90271 3503.0 213.756165 3908.0 215.092117 22558.0 219.730118 4150.0 265.109833 5197.0 279.121704 37391.0 283.116119 4342.0 293.104187 38015.0 295.119537 8766.0 305.104645 5176.0 307.117889 186659.0 308.126404 95347.0 311.113007 93381.0 319.11731 54106.0 321.098206 34382.0 323.112549 92472.0 325.128754 153370.0 335.112671 367870.0 336.121368 25782.0 337.128632 36596.0 339.107727 877931.0 351.143555 47978.0 353.123322 851086.0 354.130554 120761.0 369.154694 15337445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104118 PEPMASS=367.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC INCHI=InChI=1S/C19H20N4O4/c1-23-11-20-22-18(23)12-6-5-7-14(8-12)21-19(24)13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H,21,24) INCHIAUX=MFMVJLZRFANDCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104118 SCANS=1684 59.84676 2434.0 63.55127 2810.0 73.964996 3081.0 77.504318 2738.0 81.034172 4231.0 82.412102 3618.0 93.034409 5101.0 95.013344 6926.0 97.105392 3194.0 104.298607 3903.0 109.029503 23531.0 118.667686 3217.0 120.991623 2684.0 123.008713 4420.0 125.024147 4514.0 135.032669 28573.0 136.22908 3261.0 137.02449 102458.0 139.003586 5764.0 153.018951 17746.0 155.034409 19922.0 185.046143 5206.0 199.062363 19898.0 208.655655 10393.0 249.077972 6503.0 253.071915 3791.0 263.094421 3169.0 265.073425 4113.0 278.081604 4196.0 282.075348 20453.0 293.068665 20065.0 307.083832 3766.0 308.095978 4152.0 309.101044 24578.0 315.522949 3551.0 319.083282 53086.0 321.064758 6338.0 321.098938 30754.0 322.070496 136743.0 323.115692 43044.0 336.086639 117147.0 337.094574 1575383.0 351.10965 218209.0 352.117798 427330.0 367.141479 4652536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104119 PEPMASS=413.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC INCHI=InChI=1S/C19H20N4O4/c1-23-11-20-22-18(23)12-6-5-7-14(8-12)21-19(24)13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H,21,24) INCHIAUX=MFMVJLZRFANDCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104119 SCANS=1685 55.387119 2396.0 56.786369 2291.0 66.872307 2368.0 104.30584 2740.0 107.609337 2578.0 113.779007 2493.0 117.3069 2589.0 125.429359 2815.0 132.748901 2624.0 149.500153 2688.0 167.186249 2686.0 215.563324 2701.0 308.646851 2869.0 322.066162 2474.0 323.115265 3045.0 336.085815 4281.0 337.094452 173929.0 351.109711 43180.0 352.117706 63144.0 367.141357 954029.0 406.728363 2517.0 424.331116 2768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104120 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC INCHI=InChI=1S/C19H20N4O4/c1-23-11-20-22-18(23)12-6-5-7-14(8-12)21-19(24)13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H,21,24) INCHIAUX=MFMVJLZRFANDCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104120 SCANS=1686 57.18441 3231.0 70.122017 3042.0 80.501648 3303.0 104.296448 5005.0 149.022842 18768.0 167.034561 4937.0 196.072693 4921.0 219.464905 3146.0 301.10672 6419.0 329.098724 7226.0 345.094055 34334.0 347.113708 13484.0 357.09491 12034.0 361.090912 19117.0 375.103333 15535.0 376.114105 43016.0 389.13681 5934.0 391.136688 10286286.0 393.153534 3519.0 409.147797 15213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104121 PEPMASS=419.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1,3-dimethyl-7-benzyl-1,3,5,8-tetrahydropyrimidino[4, 5-d]pyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(Cc1ccccc1)=N2 INCHI=InChI=1S/C17H14F6N4O2/c1-26-12-11(13(28)27(2)14(26)29)15(16(18,19)20,17(21,22)23)25-10(24-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,24,25) INCHIAUX=YAOKLVBXPGFCKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104121 SCANS=1687 68.995529 744565.0 73.771263 3394.0 80.018692 3180.0 92.393967 2988.0 104.308952 3195.0 206.853836 3187.0 208.669296 5821.0 208.691269 6929.0 242.057205 6998.0 242.987747 3256.0 243.061249 18247.0 257.079926 3549.0 258.086365 3356.0 266.985992 6999.0 292.070648 28507.0 294.979431 3823.0 304.986298 6121.0 305.05188 136714.0 313.016907 133642.0 313.054443 4107.0 328.040131 380519.0 332.978638 5455.0 334.992493 4389.0 349.091644 1363798.0 354.979919 16832.0 362.075958 24030.0 378.979401 11518.0 398.977509 15367.0 419.093781 2682279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104122 PEPMASS=421.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1,3-dimethyl-7-benzyl-1,3,5,8-tetrahydropyrimidino[4, 5-d]pyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(Cc1ccccc1)=N2 INCHI=InChI=1S/C17H14F6N4O2/c1-26-12-11(13(28)27(2)14(26)29)15(16(18,19)20,17(21,22)23)25-10(24-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,24,25) INCHIAUX=YAOKLVBXPGFCKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104122 SCANS=1688 57.440609 3820.0 58.02932 15062.0 63.248421 3880.0 82.411774 3925.0 82.607231 3568.0 91.054359 59788.0 104.299103 4213.0 109.028481 7115.0 118.064949 9134.0 177.026489 6696.0 184.018433 4658.0 204.023514 5570.0 217.084747 7736.0 218.090118 5905.0 227.023605 373326.0 236.106705 4479.0 241.039169 1320093.0 247.029861 26244.0 249.105637 9291.0 254.059036 6355.0 257.119202 9339.0 265.046906 4118.0 269.111084 4184.0 281.096375 17256.0 284.045013 829710.0 285.077271 5106.0 286.077972 19805.0 294.083649 20456.0 296.080353 8489.0 303.103973 7770.0 304.051331 9313.0 304.113922 44017.0 312.101227 20032.0 317.084656 5855.0 324.075653 19636.0 331.099854 248039.0 332.107391 1357082.0 336.102631 5768.0 337.090332 4801.0 339.104706 14957.0 344.082306 29298.0 351.105774 750584.0 357.112 5180.0 364.094421 311547.0 401.103119 62491.0 418.887451 16275.0 420.104034 4803.0 421.108795 14328990.0 423.347748 7884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104123 PEPMASS=317.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(1,3-dimethylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2cn(C)nc2C)cc(OC)c1OC INCHI=InChI=1S/C17H20N2O4/c1-11-13(10-19(2)18-11)14(20)7-6-12-8-15(21-3)17(23-5)16(9-12)22-4/h6-10H,1-5H3/b7-6+ INCHIAUX=SRWKSZVFPVIAGB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104123 SCANS=1689 55.0481 3009.0 64.998642 3224.0 66.752022 4726.0 73.961037 3976.0 75.109108 2924.0 82.02916 17695.0 97.076286 48267.0 98.880753 3570.0 101.792068 3217.0 104.29895 4577.0 109.076111 7720.0 121.076172 19130.0 122.047363 13754.0 123.055344 757221.0 133.064941 8232.0 136.062881 4399.0 145.064484 5058.0 146.745178 3392.0 147.044022 24338.0 148.063339 20742.0 149.05809 5093.0 149.07106 102743.0 151.08667 15779.0 154.062241 5782.0 160.051712 14483.0 161.059845 21101.0 162.067673 86320.0 162.08168 6508.0 163.03894 34523.0 163.075241 19602.0 167.070358 22731.0 169.087173 5546.0 172.07547 5523.0 173.083984 3282.0 174.031235 7187.0 175.03952 23761.0 176.046722 15655.0 177.054794 34414.0 178.062454 111214.0 188.047119 12877.0 188.070282 20528.0 189.054962 52143.0 190.062439 504759.0 191.03389 217077.0 191.068665 36700.0 192.041702 4475.0 193.086014 387844.0 194.48439 3982.0 199.085556 4325.0 201.078323 7855.0 203.094131 87216.0 204.065323 40875.0 204.100677 6567.0 206.057434 293504.0 213.102234 16811.0 218.081604 4577.0 219.088959 65812.0 221.080872 3105540.0 225.102646 16644.0 227.08197 5704.0 227.118866 6607.0 228.124863 4536.0 234.11235 730508.0 239.11647 4258.0 241.096802 32618.0 243.111115 6098.0 251.079117 4665.0 253.097137 41142.0 255.112457 41469.0 256.121887 15331.0 259.107819 19306.0 269.091705 34265.0 271.107544 158952.0 273.12384 21802.0 274.129669 7559.0 275.138672 13371.0 283.107422 35163.0 284.115662 7602.0 285.123291 26673.0 287.102264 114053.0 301.117889 83454.0 302.125702 44774.0 317.149445 7306751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104124 PEPMASS=339.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(1,3-dimethylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2cn(C)nc2C)cc(OC)c1OC INCHI=InChI=1S/C17H20N2O4/c1-11-13(10-19(2)18-11)14(20)7-6-12-8-15(21-3)17(23-5)16(9-12)22-4/h6-10H,1-5H3/b7-6+ INCHIAUX=SRWKSZVFPVIAGB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104124 SCANS=1690 57.316021 2389.0 77.193077 2258.0 80.559807 2146.0 92.386581 3688.0 111.433372 2560.0 136.139175 2517.0 315.887329 11098.0 324.105164 3449.0 339.131439 1317247.0 357.143524 24300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104125 PEPMASS=351.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-(1,3-dimethylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2cn(C)nc2C)cc(OC)c1OC INCHI=InChI=1S/C17H20N2O4/c1-11-13(10-19(2)18-11)14(20)7-6-12-8-15(21-3)17(23-5)16(9-12)22-4/h6-10H,1-5H3/b7-6+ INCHIAUX=SRWKSZVFPVIAGB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104125 SCANS=1691 51.856861 2511.0 51.990372 2177.0 66.760803 2019.0 68.754219 2320.0 75.774162 2128.0 82.41629 2240.0 90.611816 2103.0 92.397774 2670.0 95.678528 2668.0 104.308449 3236.0 115.806152 2318.0 118.680183 3032.0 153.451355 2501.0 185.440781 2741.0 209.496658 4104.0 266.986176 7897.0 278.873688 2486.0 286.992035 3479.0 310.978088 4240.0 330.984009 10457.0 350.988586 82625.0 584.032715 2523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104126 PEPMASS=443.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C1CCCN1c1nc(-c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C21H19BrN2O2S/c22-17-10-8-16(9-11-17)18-14-27-21(23-18)24-12-4-7-19(24)20(25)26-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2 INCHIAUX=MTPDBPKFWDCGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104126 SCANS=1692 50.78896 3718.0 51.023392 3849.0 56.04985 6895.0 63.023251 4393.0 65.038933 143369.0 67.813667 3729.0 70.06546 27333.0 90.976753 31721.0 91.054237 7518780.0 113.414597 4057.0 158.964355 6578.0 226.055374 8037.0 226.950882 7804.0 238.904846 4061.0 239.117859 4043.0 239.142975 21627.0 252.955154 92979.0 252.982117 6173.0 264.922241 7214.0 264.954651 258170.0 265.092224 38760.0 265.962616 299627.0 277.091919 70937.0 278.098663 53991.0 278.959229 5944.0 279.965546 157167.0 292.102234 27125.0 304.973236 74595.0 306.893799 23584.0 306.988739 488315.0 307.996674 92462.0 319.124664 4948.0 320.133942 26087.0 322.984406 5512.0 334.986115 15116.0 339.986633 204687.0 350.978424 105819.0 351.986237 49511.0 352.12323 89260.0 364.125336 8641.0 397.036194 91360.0 443.041016 10126321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104127 PEPMASS=465.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C1CCCN1c1nc(-c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C21H19BrN2O2S/c22-17-10-8-16(9-11-17)18-14-27-21(23-18)24-12-4-7-19(24)20(25)26-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2 INCHIAUX=MTPDBPKFWDCGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104127 SCANS=1693 63.407379 2835.0 63.71059 2745.0 70.065376 15610.0 91.054222 135224.0 92.095886 2837.0 104.29818 3184.0 123.026497 16047.0 158.001755 4315.0 184.941376 37655.0 263.085571 4318.0 301.947571 16535.0 328.971222 6393.0 344.968842 2994.0 447.01709 52349.0 462.446899 4237.0 465.023407 5438554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104128 PEPMASS=369.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acet amide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1cc(C(F)(F)F)ccc1Cl INCHI=InChI=1S/C18H16ClF3N2O/c19-15-6-5-14(18(20,21)22)9-16(15)23-17(25)11-24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9H,7-8,10-11H2,(H,23,25) INCHIAUX=PWRIGBRKEPMNCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104128 SCANS=1694 51.54401 3445.0 55.535141 3226.0 57.59029 3248.0 66.74929 4906.0 69.327904 3491.0 70.966782 2950.0 73.958252 3276.0 75.567253 3488.0 81.049683 3252.0 84.95961 5535.0 91.054657 3185.0 92.384262 4945.0 104.29641 4726.0 105.069633 23857.0 117.06971 20280.0 117.91703 3377.0 119.085747 29211.0 129.070267 4893.0 131.073044 19259.0 134.096893 4066.0 144.080048 6963.0 146.096298 3764672.0 149.455002 3696.0 154.339386 3334.0 167.308945 4023.0 204.98024 5174.0 208.013458 62498.0 212.519775 3289.0 214.047958 3203.0 222.991638 5182.0 241.004379 3796.0 265.035461 22655.0 325.009674 4557.0 331.786102 3481.0 341.070007 5694.0 359.07962 7155.0 369.032257 4305842.0 369.097137 4360646.0 370.933624 4495.0 387.035126 4794.0 410.056213 71409.0 736.711609 4016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104129 PEPMASS=367.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acet amide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1cc(C(F)(F)F)ccc1Cl INCHI=InChI=1S/C18H16ClF3N2O/c19-15-6-5-14(18(20,21)22)9-16(15)23-17(25)11-24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9H,7-8,10-11H2,(H,23,25) INCHIAUX=PWRIGBRKEPMNCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104129 SCANS=1695 104.337883 2465.0 132.253571 2455.0 134.055847 2373.0 149.953171 2336.0 177.213196 2618.0 282.98056 4098.0 306.981506 3876.0 322.340576 2492.0 322.919067 2455.0 326.987061 3096.0 346.988495 3057.0 366.980469 70339.0 367.082794 132344.0 468.552277 2771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104130 PEPMASS=371.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(pyrrolidinylmethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H26N2O4/c1-25-18-12-16(13-19(26-2)20(18)27-3)21(24)22-17-8-6-15(7-9-17)14-23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24) INCHIAUX=HVMNLQNHFPKQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104130 SCANS=1696 59.790798 36480.0 59.794289 22102.0 64.803032 8014.0 70.065514 66112.0 72.081032 739525.0 79.054298 33575.0 81.034126 34703.0 81.069817 15152.0 93.590157 9121.0 99.407997 7854.0 107.04895 63298.0 109.064301 37629.0 111.080307 9903.0 113.023117 40349.0 113.059639 12709.0 120.119461 8391.0 122.036598 18300.0 124.052139 18515.0 128.046677 55632.0 137.022797 23644.0 139.075439 122201.0 141.018661 68425.0 143.070786 12623.0 151.037796 22996.0 152.046097 159458.0 156.041672 123449.0 167.071701 13783.0 180.040131 17937.0 185.081787 24959.0 195.06488 50596948.0 195.782013 11477.0 196.067581 34908.0 197.069351 18664.0 285.099091 19186.0 300.122223 36027312.0 301.49234 13143.0 302.130737 18170.0 345.178528 31026.0 371.195343 4021167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104131 PEPMASS=741.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(pyrrolidinylmethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H26N2O4/c1-25-18-12-16(13-19(26-2)20(18)27-3)21(24)22-17-8-6-15(7-9-17)14-23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24) INCHIAUX=HVMNLQNHFPKQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104131 SCANS=1697 52.87389 3797.0 64.50602 3714.0 68.310692 3848.0 68.849327 3717.0 72.081161 53677.0 87.342346 3758.0 118.65377 4364.0 151.828049 4135.0 152.047134 5151.0 156.500656 3919.0 195.064972 3353893.0 212.34407 4446.0 295.835785 4480.0 300.122437 2380501.0 371.19577 3041374.0 415.662506 3969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104132 PEPMASS=405.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(pyrrolidinylmethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H26N2O4/c1-25-18-12-16(13-19(26-2)20(18)27-3)21(24)22-17-8-6-15(7-9-17)14-23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24) INCHIAUX=HVMNLQNHFPKQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104132 SCANS=1698 57.428619 2132.0 58.01424 2349.0 62.204979 2300.0 62.512562 2507.0 66.75145 3058.0 73.962257 2688.0 89.260468 2338.0 92.388847 3221.0 104.298424 3137.0 116.594643 2789.0 183.38652 2535.0 200.880905 3499.0 210.190887 4090.0 210.210602 2852.0 221.531479 2943.0 268.870453 11313.0 306.305786 2638.0 336.854523 3877.0 347.342499 2417.0 390.892853 2476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104133 PEPMASS=369.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(pyrrolidinylmethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H26N2O4/c1-25-18-12-16(13-19(26-2)20(18)27-3)21(24)22-17-8-6-15(7-9-17)14-23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24) INCHIAUX=HVMNLQNHFPKQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104133 SCANS=1699 62.91679 2282.0 64.466621 2543.0 82.411613 2680.0 83.132103 3078.0 92.391617 3646.0 92.904129 2379.0 98.518944 2500.0 104.3004 3707.0 104.834793 2738.0 137.023956 16117.0 153.019073 3384.0 161.340118 2194.0 164.92688 11155.0 165.851089 2569.0 174.956558 3150.0 269.070038 3329.0 284.092041 31992.0 299.116333 13749.0 324.111328 34147.0 325.157867 5384.0 331.105835 20385.0 338.127777 40717.0 339.13504 306395.0 353.150146 62897.0 354.158905 95726.0 369.182129 1312868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104134 PEPMASS=341.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-benzylpiperazinyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C20H24N2O3/c1-24-18-12-17(13-19(14-18)25-2)20(23)22-10-8-21(9-11-22)15-16-6-4-3-5-7-16/h3-7,12-14H,8-11,15H2,1-2H3 INCHIAUX=KUFVQEKUJKPXGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104134 SCANS=1700 57.412029 4162.0 65.038933 15245.0 68.026077 3665.0 77.457352 3810.0 79.018173 5882.0 79.054688 6688.0 79.648201 3661.0 81.034126 4826.0 82.40345 4451.0 83.144249 3812.0 87.092079 6642.0 91.054451 1256510.0 94.041107 4184.0 104.29438 4054.0 109.064774 20724.0 120.081039 3933.0 122.036148 112826.0 125.059563 32296.0 134.096741 15810.0 135.055069 5548.0 137.05957 42748.0 155.070267 967591.0 160.716812 4448.0 161.624176 3609.0 164.505325 4645.0 165.054672 7370267.0 175.122894 169172.0 178.086578 5490.0 178.99791 3983.0 195.080643 8295.0 205.51445 3389.0 208.096893 208016.0 220.09697 25262.0 223.075211 286164.0 224.083069 166057.0 232.096786 25827.0 234.111969 69625.0 235.026154 4551.0 240.077911 82135.0 249.123077 30427.0 255.101364 1576812.0 298.143555 254631.0 326.162109 21598.0 339.170807 4594.0 341.185699 10876599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104135 PEPMASS=363.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-benzylpiperazinyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C20H24N2O3/c1-24-18-12-17(13-19(14-18)25-2)20(23)22-10-8-21(9-11-22)15-16-6-4-3-5-7-16/h3-7,12-14H,8-11,15H2,1-2H3 INCHIAUX=KUFVQEKUJKPXGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104135 SCANS=1701 59.156231 2439.0 63.097919 2484.0 78.775139 2850.0 92.912323 2927.0 104.290001 3156.0 117.388298 2856.0 128.845612 2837.0 151.04657 2787.0 266.654205 2954.0 279.458282 2838.0 363.167694 2837005.0 381.178131 67086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104136 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}phenyl)-N-cyclopropylcarboxamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccccc2C(O)=NC2CC2)cc1OC INCHI=InChI=1S/C21H24N2O4/c1-26-19-10-7-14(13-20(19)27-2)18(24)11-12-22-17-6-4-3-5-16(17)21(25)23-15-8-9-15/h3-7,10,13,15,22H,8-9,11-12H2,1-2H3,(H,23,25) INCHIAUX=VBBJHIUQUVAEMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104136 SCANS=1702 55.018181 4392.0 70.06543 5076.0 73.943092 3018.0 77.038933 6173.0 82.387894 4038.0 84.626442 3258.0 86.940483 3061.0 88.513519 3027.0 92.366287 3965.0 104.049004 3114.0 120.044228 234571.0 122.059723 4719.0 130.065277 44521.0 132.044296 2251139.0 146.09613 16938.0 150.05481 451683.0 151.074432 12863.0 160.075333 19790.0 163.07547 53489.0 165.054459 405354.0 169.440704 3180.0 171.091385 11126.0 172.074615 4084.0 175.07515 3837.0 177.084244 7073.0 177.101944 193946.0 188.432053 4012.0 189.101959 4284547.0 189.774216 4476.0 193.085342 24164.0 268.13266 191096.0 312.121155 3695.0 369.179871 436539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104137 PEPMASS=391.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}phenyl)-N-cyclopropylcarboxamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccccc2C(O)=NC2CC2)cc1OC INCHI=InChI=1S/C21H24N2O4/c1-26-19-10-7-14(13-20(19)27-2)18(24)11-12-22-17-6-4-3-5-16(17)21(25)23-15-8-9-15/h3-7,10,13,15,22H,8-9,11-12H2,1-2H3,(H,23,25) INCHIAUX=VBBJHIUQUVAEMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104137 SCANS=1703 59.150249 2599.0 92.364693 3477.0 95.426598 3010.0 136.195572 3700.0 149.022964 16389.0 167.034515 3738.0 171.09053 5181.0 173.859253 2754.0 211.084015 164255.0 350.01178 17205.0 375.131195 3040.0 376.137085 3988.0 389.164276 3946.0 391.162231 5596035.0 393.17337 4485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104138 PEPMASS=403.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}phenyl)-N-cyclopropylcarboxamid e CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccccc2C(O)=NC2CC2)cc1OC INCHI=InChI=1S/C21H24N2O4/c1-26-19-10-7-14(13-20(19)27-2)18(24)11-12-22-17-6-4-3-5-16(17)21(25)23-15-8-9-15/h3-7,10,13,15,22H,8-9,11-12H2,1-2H3,(H,23,25) INCHIAUX=VBBJHIUQUVAEMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104138 SCANS=1704 66.218224 2242.0 118.653831 3380.0 124.948357 2372.0 145.639481 2916.0 169.089462 2183.0 210.195801 3791.0 292.982056 3259.0 298.99234 3144.0 316.980713 3115.0 319.000244 2766.0 334.965912 2607.0 370.741943 2716.0 402.984253 16777.0 523.249207 2433.0 620.1604 2757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104139 PEPMASS=284.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1-benzyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(Cc1ccccc1)NCC2 INCHI=InChI=1S/C18H21NO2/c1-20-17-11-14-8-9-19-16(15(14)12-18(17)21-2)10-13-6-4-3-5-7-13/h3-7,11-12,16,19H,8-10H2,1-2H3 INCHIAUX=HWNSTGWDEVWFNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104139 SCANS=1705 64.112038 4450.0 65.039101 17528.0 69.57756 4054.0 73.942734 4002.0 79.054451 6013.0 82.388786 4386.0 91.054337 3026828.0 92.227341 3735.0 92.368233 3443.0 98.688042 4140.0 105.069794 111818.0 107.049103 4572.0 115.054817 6905.0 117.069992 9388.0 118.640419 3476.0 121.064911 8940.0 124.051941 32897.0 125.059448 4313.0 128.062088 9717.0 129.069748 883530.0 132.080734 4342.0 133.064789 18672.0 135.080414 4821.0 136.051971 73951.0 137.059799 15397.0 139.075317 59199.0 143.084991 7125.0 145.064758 33790.0 150.067017 33860.0 151.075241 929004.0 153.883209 3431.0 158.072205 67131.0 159.08049 22516.0 160.051727 25799.0 160.075439 14832.0 161.059647 125575.0 161.083313 8227.0 163.075546 7183.0 165.090836 302227.0 174.067337 193124.0 174.092911 6666.0 175.075165 95664.0 176.083008 1862539.0 178.085892 5753.0 179.107758 4311.0 189.090744 973572.0 192.101715 180465.0 195.117722 5262.0 203.087051 4587.0 204.093857 15501.0 205.100677 15551.0 207.115021 4748.0 208.088699 6106.0 220.088257 23002.0 221.095505 30348.0 223.111511 7900.0 235.111755 93244.0 236.119171 603604.0 237.090576 28834.0 238.098511 59673.0 239.105698 21879.0 252.113937 836055.0 255.13736 21723.0 260.931366 4203.0 265.122437 9252.0 267.137512 6744211.0 269.141357 15471.0 282.928314 5043.0 284.163971 9771893.0 285.40506 8918.0 300.769714 4195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104140 PEPMASS=279.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methylphenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O2/c1-11-6-8-13(9-7-11)19-17(20)14-10-12-4-2-3-5-15(12)21-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=NJRVLHZCELMEAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104140 SCANS=1706 80.083237 3037.0 80.947884 4801.0 91.055008 3231.0 95.29007 3025.0 101.002998 4572.0 108.080917 3255.0 128.049454 60421.0 144.044968 4963.0 146.060059 12965.0 149.023209 12873.0 172.039169 1683497.0 190.049683 2405198.0 196.757553 3570.0 213.066025 13096.0 261.101898 2373363.0 262.085052 34955.0 262.111328 4924.0 262.199066 3856.0 263.010986 7208.0 277.911346 6969.0 279.112396 7239461.0 280.323425 7402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104141 PEPMASS=277.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methylphenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O2/c1-11-6-8-13(9-7-11)19-17(20)14-10-12-4-2-3-5-15(12)21-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=NJRVLHZCELMEAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104141 SCANS=1707 60.534561 3067.0 61.694618 2453.0 65.998291 15880.0 66.739273 2670.0 73.949516 3186.0 83.280724 2327.0 92.372772 4314.0 106.066238 82890.0 116.592171 2351.0 118.647873 2742.0 128.55069 2352.0 136.201584 2190.0 142.029984 82391.0 144.045639 715112.0 167.402496 2257.0 170.024918 487155.0 171.032684 37883.0 183.093414 2076.0 188.036392 12966.0 192.989349 41042.0 212.99556 5663.0 214.014923 37710.0 233.10907 14523.0 256.985748 5681.0 258.080231 4392.0 259.087585 4215.0 259.854156 2377.0 276.993805 8807.0 277.098328 297666.0 288.853607 2551.0 371.568726 2379.0 436.68219 2445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104142 PEPMASS=301.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methylphenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O2/c1-11-6-8-13(9-7-11)19-17(20)14-10-12-4-2-3-5-15(12)21-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=NJRVLHZCELMEAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104142 SCANS=1708 73.942192 3001.0 109.780083 2539.0 110.346931 2214.0 121.685539 2402.0 136.189682 2895.0 283.082977 9652.0 301.094177 2786167.0 302.448181 3186.0 319.105408 5116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104143 PEPMASS=313.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methylphenyl)carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O2/c1-11-6-8-13(9-7-11)19-17(20)14-10-12-4-2-3-5-15(12)21-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=NJRVLHZCELMEAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104143 SCANS=1709 50.46524 2226.0 51.761101 2058.0 53.725849 2065.0 68.995468 5198.0 82.393967 2946.0 84.797546 2065.0 104.283379 2643.0 118.648621 2306.0 144.045456 17668.0 170.024811 14469.0 176.961273 2297.0 201.798752 2465.0 209.32016 4810.0 268.983582 53303.0 277.098145 52946.0 292.983704 5526.0 312.990021 17213.0 313.165894 9793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104144 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-4-Methoxybenzoylepilupinine hydrochloride CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1 INCHI=InChI=1S/C18H25NO3/c1-21-16-9-7-14(8-10-16)18(20)22-13-15-5-4-12-19-11-3-2-6-17(15)19/h7-10,15,17H,2-6,11-13H2,1H3/t15-,17?/m1/s1 INCHIAUX=VXDPQMMZUVIUEI-LDCVWXEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104144 SCANS=1710 52.19912 8780.0 52.201408 6093.0 56.05003 7283.0 58.00005 5701.0 58.065769 6715.0 67.05455 32474.0 70.065361 42898.0 73.938004 7653.0 76.053543 33379.0 79.054573 21779.0 81.069977 26920.0 84.080917 98787.0 93.069901 31436.0 96.080856 42746.0 98.096329 368361.0 107.085297 7933.0 109.101463 7908.0 110.096413 61552.0 124.11203 211804.0 135.04393 2970526.0 137.05954 7237.0 137.119522 69849.0 150.127625 55691.0 152.143234 7819463.0 160.197815 6345.0 168.137955 101022.0 273.169464 6728.0 280.869049 8355.0 289.165558 110477.0 289.199341 6199.0 302.17337 9270.0 304.190063 41855284.0 305.562988 14301.0 305.600494 6247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104145 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,3'-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3c(OC)cccc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-6-3-5-11(9-12)16-10-13(18)17-14(20-2)7-4-8-15(17)21-16/h3-10H,1-2H3 INCHIAUX=HHAYKNGPBZOQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104145 SCANS=1711 57.159161 3228.0 58.91925 3397.0 116.972183 4070.0 118.643707 4244.0 151.039108 6786.0 159.043777 5831.0 237.053665 8338.0 240.077408 174165.0 260.081573 5108.0 267.066711 29433.0 268.072662 3558307.0 281.081635 19224.0 281.862396 23585.0 282.088501 4489.0 283.09613 17997936.0 284.337402 19952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104146 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,3'-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3c(OC)cccc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-6-3-5-11(9-12)16-10-13(18)17-14(20-2)7-4-8-15(17)21-16/h3-10H,1-2H3 INCHIAUX=HHAYKNGPBZOQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104146 SCANS=1712 50.814449 2847.0 64.633141 2722.0 73.316559 2837.0 84.959892 4502.0 88.506439 2858.0 230.652878 3264.0 290.054962 31554.0 304.071014 3840.0 305.077942 6473522.0 323.088928 51499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104147 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,9,10-Tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolinium CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3 INCHI=InChI=1S/C22H28NO4/c1-23(2)8-7-13-10-19(26-5)22(27-6)21-15-12-18(25-4)17(24-3)11-14(15)9-16(23)20(13)21/h10-12,16H,7-9H2,1-6H3/q+1 INCHIAUX=WKHHFWJJIRCXHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104147 SCANS=1713 55.7878 3729.0 56.049881 6053.0 58.065571 3347827.0 72.08107 16767.0 77.02475 4114.0 108.839752 4677.0 108.850037 4281.0 137.612167 5687.0 146.797256 3734.0 149.909164 3968.0 210.122131 5498.0 235.07399 19099.0 236.082138 9195.0 237.092972 7412.0 247.076065 8996.0 249.091446 7242.0 250.095184 5391.0 251.105942 89035.0 262.098114 28280.0 263.105133 49853.0 264.11264 15601.0 265.121216 4741.0 266.095215 7985.0 267.100433 26027.0 277.087128 9102.0 278.09256 28912.0 279.100952 879057.0 280.108154 15715.0 281.079651 22743.0 281.11673 17522.0 293.115936 69509.0 294.12439 6326442.0 295.095917 994348.0 295.129272 48944.0 295.169067 5137.0 296.104187 56880.0 296.136475 9330.0 297.109497 7016.0 308.13855 22448.0 309.110321 9001.0 310.119202 3232809.0 311.127686 5927.0 312.138428 4515.0 325.142639 4385660.0 327.157867 9657.0 355.178406 38246.0 368.368286 8695.0 370.20047 15594389.0 372.044312 6603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104148 PEPMASS=386.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2- en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O INCHI=InChI=1S/C24H19NO4/c1-15-7-10-17(11-8-15)23(27)18(13-16-9-12-20(26)22(14-16)28-2)24-25-19-5-3-4-6-21(19)29-24/h3-14,26H,1-2H3/b18-13+ INCHIAUX=QAYXYJUIPQMETC-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104148 SCANS=1714 72.140511 3119.0 73.955017 3204.0 92.382584 3148.0 119.049156 57048.0 132.080765 5971.0 136.219772 5205.0 151.038788 5400.0 160.039185 72440.0 167.085526 55258.0 195.080215 130827.0 204.947021 2907.0 210.091064 25922.0 212.082458 18062.0 214.942871 4137.0 215.117493 3134.0 220.076797 4506.0 223.063248 6398.0 227.106415 1879904.0 234.055084 21704.0 234.091034 102133.0 234.11673 5146.0 251.056946 39889.0 252.072937 4716.0 252.101089 48352.0 253.027451 4311.0 262.049896 340245.0 262.085999 441965.0 266.080811 314453.0 279.052216 14734.0 280.096802 71100.0 284.092285 6239.0 294.075714 139188.0 295.838989 3661.0 312.085632 16230.0 342.112518 3683.0 353.101776 4624.0 354.112244 4895.0 368.126953 18211.0 371.115662 4164.0 386.138153 4524247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104149 PEPMASS=408.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2- en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O INCHI=InChI=1S/C24H19NO4/c1-15-7-10-17(11-8-15)23(27)18(13-16-9-12-20(26)22(14-16)28-2)24-25-19-5-3-4-6-21(19)29-24/h3-14,26H,1-2H3/b18-13+ INCHIAUX=QAYXYJUIPQMETC-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104149 SCANS=1715 66.934807 9358.0 82.409332 8188.0 87.989517 7065.0 92.385536 6867.0 104.296677 7298.0 107.707352 7475.0 114.933868 7484.0 118.668877 9264.0 119.174896 7150.0 157.985489 11146.0 171.091934 15543.0 193.058716 11251.0 205.531403 7364.0 212.988647 6871.0 227.054596 10485.0 240.431259 7523.0 242.078293 1003811.0 269.456421 9010.0 322.119202 61785.0 374.478973 9047.0 393.09729 11135.0 406.003296 10964.0 407.112549 11686.0 408.119995 23705992.0 426.131561 46192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104150 PEPMASS=408.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2- en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O INCHI=InChI=1S/C24H19NO4/c1-15-7-10-17(11-8-15)23(27)18(13-16-9-12-20(26)22(14-16)28-2)24-25-19-5-3-4-6-21(19)29-24/h3-14,26H,1-2H3/b18-13+ INCHIAUX=QAYXYJUIPQMETC-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104150 SCANS=1716 71.95459 3584.0 82.378708 4162.0 98.575493 3258.0 104.260773 4596.0 136.178497 4705.0 138.993988 21484.0 140.991501 6592.0 158.7789 3752.0 212.559021 3992.0 315.041901 69060.0 316.045471 16132.0 317.037476 40726.0 344.984558 4364.0 359.529114 34492.0 366.541992 36086.0 367.040283 195033.0 367.539459 43830.0 368.534119 17519.0 375.550751 4897.0 376.045288 51816.0 376.472198 5681.0 376.550049 4886.0 384.910858 8412.0 387.553101 29815.0 393.097382 30377.0 407.109314 7172.0 408.119965 15379494.0 426.130249 17674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104151 PEPMASS=384.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2- en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O INCHI=InChI=1S/C24H19NO4/c1-15-7-10-17(11-8-15)23(27)18(13-16-9-12-20(26)22(14-16)28-2)24-25-19-5-3-4-6-21(19)29-24/h3-14,26H,1-2H3/b18-13+ INCHIAUX=QAYXYJUIPQMETC-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104151 SCANS=1717 54.271381 2268.0 59.578709 2527.0 73.970627 2510.0 74.78817 2600.0 82.418556 3857.0 104.305977 2981.0 136.238937 2677.0 141.582962 2465.0 158.024841 55330.0 165.932327 2750.0 244.754303 2449.0 248.071808 6257.0 250.050964 284506.0 263.035156 6006.0 276.066284 81250.0 278.046051 5100.0 279.368866 2596.0 296.108154 13285.0 312.103668 22826.0 313.111908 5762.0 324.104614 4399.0 340.098206 45606.0 341.105682 35861.0 352.098938 15376.0 368.093597 15901.0 369.100586 363006.0 384.124359 1742641.0 781.649475 3027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104152 PEPMASS=386.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2- en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O INCHI=InChI=1S/C24H19NO4/c1-15-7-10-17(11-8-15)23(27)18(13-16-9-12-20(26)22(14-16)28-2)24-25-19-5-3-4-6-21(19)29-24/h3-14,26H,1-2H3/b18-13+ INCHIAUX=QAYXYJUIPQMETC-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104152 SCANS=1718 57.081211 2692.0 61.93998 3354.0 62.392399 3383.0 66.442291 2736.0 66.732063 3379.0 69.838379 2996.0 82.387657 5009.0 92.364029 3876.0 135.044876 14358.0 138.994461 45882.0 207.067032 4716.0 210.779205 5125.0 212.083908 5092.0 222.091354 6455.0 226.086868 15255.0 227.106506 624754.0 235.063263 21010.0 241.177292 3374.0 250.086014 1882078.0 263.057648 4632.0 268.096588 96155.0 268.126617 5832.0 278.080841 1457370.0 287.047272 4194.0 296.091217 729486.0 300.973419 4072.0 315.041473 170644.0 338.136292 4208.0 344.982941 15290.0 358.529968 70372.0 362.996277 13304.0 366.040955 404678.0 367.535034 50928.0 375.045868 119451.0 377.009552 6622.0 379.041962 5480.0 386.138092 4037396.0 386.553314 47656.0 395.023712 6575.0 403.026031 7313.0 407.020508 13149.0 421.037109 12944.0 505.680664 4629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104153 PEPMASS=196.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acridone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2[nH]c2ccccc12 INCHI=InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) INCHIAUX=FZEYVTFCMJSGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104153 SCANS=1719 55.934849 32212.0 61.01112 39699.0 62.018929 7326.0 71.92971 14552.0 72.937424 26416.0 79.02169 12576.0 83.930061 7384.0 87.906616 13298.0 90.947693 56946.0 101.940552 5722.0 102.799858 3523.0 102.947823 6843.0 105.916939 27088.0 106.924873 3832.0 108.95845 8411.0 113.963737 17652.0 117.916939 4699.0 118.924294 37510.0 118.943909 4877.0 123.928146 5076.0 124.935677 7926.0 125.963799 19392.0 131.950897 12361.0 131.975052 4895.0 135.927231 4909.0 136.935074 19452.0 140.950211 5187.0 149.96196 5742.0 167.07338 6562.0 172.978073 25020.0 195.068161 17615.0 195.347321 7156.0 195.367325 22868.0 196.075607 17592184.0 196.787613 22171.0 213.960037 3800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104154 PEPMASS=194.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acridone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2[nH]c2ccccc12 INCHI=InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) INCHIAUX=FZEYVTFCMJSGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104154 SCANS=1720 58.715031 2746.0 66.758087 3376.0 68.995987 3273.0 86.806396 2501.0 90.547302 3499.0 91.931007 2925.0 104.311394 4040.0 159.245209 2778.0 193.05368 5922.0 193.354004 3414.0 194.061264 7748674.0 194.7724 5947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104155 PEPMASS=218.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acridone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2[nH]c2ccccc12 INCHI=InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) INCHIAUX=FZEYVTFCMJSGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104155 SCANS=1721 73.06691 1945.0 79.021423 2530.0 87.944946 1900.0 98.975197 8096.0 116.985832 2837.0 131.112396 2777.0 157.010803 2356.0 176.951721 2162.0 183.538895 2332.0 185.962677 18154.0 194.944626 4172.0 194.966904 11842.0 195.000122 9684.0 218.057449 132503.0 218.10791 3864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104156 PEPMASS=230.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acridone CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2[nH]c2ccccc12 INCHI=InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) INCHIAUX=FZEYVTFCMJSGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104156 SCANS=1722 60.55727 1909.0 72.073303 1972.0 73.65435 2663.0 79.613678 1984.0 80.91674 10534.0 82.422836 2251.0 85.882263 2103.0 103.955223 2193.0 104.31649 3640.0 138.755432 2396.0 170.86441 2033.0 181.897736 8915.0 183.954803 4607.0 193.890762 2329.0 194.061279 61130.0 237.274139 2076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104157 PEPMASS=331.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(2-fluorophenyl)prop-2- en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccccc2F)c(OC)c2c1OCO2 INCHI=InChI=1S/C18H15FO5/c1-21-15-9-11(16(22-2)18-17(15)23-10-24-18)7-8-14(20)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3/b8-7+ INCHIAUX=QGAVCXGJZGAGIG-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104157 SCANS=1723 50.015751 83678.0 51.023361 52879.0 53.441181 46013.0 54.26442 51259.0 55.01844 47468.0 58.455002 43754.0 59.074059 49471.0 59.098511 42429.0 59.859859 38037.0 59.865959 39769.0 60.528 47908.0 71.029457 192473.0 75.023308 209551.0 79.017769 61448.0 83.199059 50659.0 92.363342 59437.0 95.028877 149990.0 95.459084 55589.0 97.044884 60392.0 109.044907 1198119.0 113.039642 83088.0 121.044403 73018.0 122.669197 55702.0 123.024101 119733384.0 123.38002 78490.0 125.039719 86994.0 125.059708 467620.0 126.404709 48267.0 129.033813 55611.0 133.044769 274332.0 140.046814 60217.0 141.034363 111235.0 147.044418 54665.0 149.039764 9103751.0 151.04245 65596.0 151.055817 765826.0 153.05481 488872.0 157.040039 55779.0 157.949158 56842.0 163.038177 97857.0 165.069702 69783.0 171.060516 293955.0 177.054306 238820.0 181.049484 1867987.0 182.057358 459168.0 183.065063 2051363.0 183.083755 68091.0 195.065674 67875.0 199.054688 344865.0 203.08609 316857.0 209.043961 707928.0 213.071167 280715.0 214.078339 76172.0 220.036774 465894.0 227.04953 208748.0 231.081696 612126.0 235.059372 726390.0 241.065399 241906.0 242.07251 55638.0 243.043488 58332.0 245.09642 112878.0 256.054138 84167.0 257.060547 190174.0 258.06842 260270.0 259.076721 339831.0 269.060913 206808.0 270.066986 73511.0 271.075806 89915.0 273.092255 365471.0 284.044434 62351.0 285.054596 111167.0 286.064209 99774.0 289.086639 7625793.0 298.063873 64850.0 299.070801 1133171.0 300.074219 304289.0 301.085724 405832.0 313.085541 505497.0 316.073669 372788.0 329.530884 70199.0 331.097107 132225464.0 332.672241 87353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104158 PEPMASS=353.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(2-fluorophenyl)prop-2- en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccccc2F)c(OC)c2c1OCO2 INCHI=InChI=1S/C18H15FO5/c1-21-15-9-11(16(22-2)18-17(15)23-10-24-18)7-8-14(20)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3/b8-7+ INCHIAUX=QGAVCXGJZGAGIG-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104158 SCANS=1724 73.940323 3059.0 102.254837 2756.0 104.278343 3247.0 132.82457 2929.0 137.173965 2655.0 157.947403 4034.0 178.99736 2797.0 236.779053 3225.0 251.433914 3118.0 276.187836 2856.0 299.071686 72601.0 307.042297 4609.0 308.045013 31142.0 321.053467 33914.0 323.068634 106488.0 338.055939 6438.0 339.063416 47704.0 353.079407 3724658.0 354.800232 3570.0 371.090454 54579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104159 PEPMASS=355.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-cyclohexylpiperazinyl)methyl]-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(C4CCCCC4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H30N2O2/c1-16-12-17(2)22-18(14-21(25)26-20(22)13-16)15-23-8-10-24(11-9-23)19-6-4-3-5-7-19/h12-14,19H,3-11,15H2,1-2H3 INCHIAUX=XSUFLYSABLUBNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104159 SCANS=1725 55.054699 715599.0 56.049919 323837.0 56.053089 8977.0 58.065609 36310.0 61.628132 5669.0 68.049751 13377.0 70.065453 509385.0 71.060707 34827.0 72.081032 9329.0 73.076553 15605.0 82.065292 14505.0 82.407623 8159.0 83.060562 194520.0 83.085709 1240651.0 84.062447 6153.0 84.068336 480463.0 85.07618 936040.0 86.083923 98264.0 87.091782 618400.0 97.075981 541887.0 98.083878 118617.0 98.096329 12392.0 99.091614 1503610.0 105.070107 7187.0 111.104012 8303.0 112.111923 635489.0 113.070763 127488.0 117.070534 10682.0 123.092567 10771.0 123.104332 51052.0 124.111931 80800.0 125.107277 161762.0 125.117897 10817.0 126.127563 285463.0 126.137512 11978.0 130.077087 8276.0 131.085648 30941.0 135.080612 11176.0 138.127899 29002.0 139.086456 8553.0 143.085739 13631.0 145.101105 178093.0 147.080551 85554.0 151.086502 47190.0 159.080246 1590015.0 161.09581 465446.0 165.138062 76647.0 166.130508 5914.0 166.146027 282242.0 167.153839 318108.0 168.161667 153316.0 168.177139 10157.0 169.064163 8696.0 169.169357 37217.0 171.814041 6599.0 173.096283 37937.0 174.067154 25394.0 175.075058 690210.0 181.169434 87867.0 187.075043 1057865.0 188.107193 8481.0 189.090652 1171111.0 200.105927 15559.0 201.091095 7768.0 202.12262 34641.0 216.102676 13279.0 228.102203 39806.0 229.170029 37002.0 230.117172 976347.0 230.140366 72985.0 231.149414 66698.0 244.133484 58085.0 245.164429 409594.0 255.148148 64849.0 256.132385 29107.0 271.142426 80423.0 272.15152 98984.0 273.159088 8053792.0 327.241272 30334.0 353.512054 35051.0 355.237183 43663352.0 356.973785 35903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104160 PEPMASS=377.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-cyclohexylpiperazinyl)methyl]-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(C4CCCCC4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H30N2O2/c1-16-12-17(2)22-18(14-21(25)26-20(22)13-16)15-23-8-10-24(11-9-23)19-6-4-3-5-7-19/h12-14,19H,3-11,15H2,1-2H3 INCHIAUX=XSUFLYSABLUBNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104160 SCANS=1726 54.44136 2149.0 70.370079 2352.0 84.274368 2511.0 96.937759 2341.0 110.87999 2332.0 110.902313 2360.0 189.886826 2668.0 218.237473 2264.0 279.785919 2697.0 336.368591 2552.0 377.219147 766371.0 395.230133 39861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104161 PEPMASS=268.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 2,2-dimethylpropanoate, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C(=O)OCC1CCC[N+]2(C)CCCCC12 INCHI=InChI=1S/C16H30NO2/c1-16(2,3)15(18)19-12-13-8-7-11-17(4)10-6-5-9-14(13)17/h13-14H,5-12H2,1-4H3/q+1 INCHIAUX=NZYBBNQLDAYWJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104161 SCANS=1727 58.06554 18444.0 60.40197 4168.0 65.967133 3181.0 86.994698 3492.0 92.37043 3655.0 93.069221 3520.0 98.097221 3773.0 104.28215 4530.0 104.380867 4060.0 114.105507 3698.0 152.144333 4411.0 166.158966 609141.0 267.068787 10389.0 267.102051 13004.0 268.226807 22124404.0 269.359772 10628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104162 PEPMASS=387.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(3-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccc(F)c2)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-20-11-9-18(10-12-20)25-24-22(21-7-2-3-8-23(21)27-24)13-14-28(25)16-17-5-4-6-19(26)15-17/h2-12,15,25,27H,13-14,16H2,1H3 INCHIAUX=INSVWROLWVFFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104162 SCANS=1728 51.0858 3407.0 106.3461 3328.0 109.044777 726801.0 115.902153 2909.0 118.655472 3332.0 120.361458 2763.0 121.06472 383165.0 130.064926 16189.0 138.07132 1003767.0 142.06517 4365.0 144.080734 153136.0 147.080414 28002.0 156.080658 41525.0 157.976135 3343.0 200.282959 3123.0 217.088501 7351.0 218.095825 37757.0 219.103973 20611.0 232.110489 3513.0 233.092255 3649.0 234.09256 6603.0 235.098099 48798.0 236.106644 386538.0 238.102737 13111.0 248.107269 14987.0 249.114304 14100.0 250.122375 3642117.0 252.118011 6815.0 256.113312 27526.0 262.122314 52832.0 264.137939 666963.0 344.142853 4930.0 358.160126 5611.0 370.157501 3478.0 387.186005 1181952.0 395.995605 3662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104163 PEPMASS=386.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(3-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccc(F)c2)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-20-11-9-18(10-12-20)25-24-22(21-7-2-3-8-23(21)27-24)13-14-28(25)16-17-5-4-6-19(26)15-17/h2-12,15,25,27H,13-14,16H2,1H3 INCHIAUX=INSVWROLWVFFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104163 SCANS=1729 95.18634 2556.0 96.205002 2563.0 97.253433 2848.0 104.286972 3157.0 105.463539 2338.0 109.044762 14283.0 116.422699 2953.0 138.071533 9572.0 144.080612 3145.0 236.107224 2690.0 249.114014 4354.0 250.121597 42294.0 250.145203 2265.0 252.116989 4602.0 253.122086 5708.0 264.137756 4992.0 275.11911 8986.0 276.121613 24773.0 277.128754 20410.0 358.917236 2369.0 386.17395 685487.0 387.186188 14323.0 387.753479 2600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104164 PEPMASS=320.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)chromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCc4ccccc4C3)cc(=O)oc2c1 INCHI=InChI=1S/C21H21NO2/c1-14-9-15(2)21-18(11-20(23)24-19(21)10-14)13-22-8-7-16-5-3-4-6-17(16)12-22/h3-6,9-11H,7-8,12-13H2,1-2H3 INCHIAUX=IUEMWJYKAIDIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104164 SCANS=1730 54.115688 2707.0 66.098106 2596.0 71.105583 2507.0 89.510132 2549.0 91.054192 4440.0 92.754761 2840.0 96.413116 2488.0 105.069809 46697.0 115.054153 4164.0 117.070053 51584.0 119.085503 48426.0 128.06279 3947.0 129.069397 3020.0 130.065277 20204.0 130.076126 3144.0 131.085159 21376.0 132.080765 510338.0 133.100708 3441.0 134.096375 123488.0 135.080917 3042.0 142.064926 13181.0 143.085922 20150.0 144.08078 3456.0 145.101257 13118.0 146.096512 31787.0 147.080612 22796.0 157.964386 2981.0 159.080383 180038.0 160.075607 194087.0 161.095703 41358.0 162.090607 19586.0 170.096527 15590.0 173.096451 28147.0 174.090729 5800.0 175.074631 16034.0 187.075272 109072.0 188.106812 31885.0 189.090591 28919.0 198.091003 16511.0 208.298065 3207.0 208.317856 6029.0 214.085938 18858.0 216.101761 173284.0 275.143372 6635.0 277.145538 21545.0 278.154938 33609.0 292.168793 13410.0 302.15329 5870.0 303.134186 4160.0 320.164032 3398536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104165 PEPMASS=342.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)chromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCc4ccccc4C3)cc(=O)oc2c1 INCHI=InChI=1S/C21H21NO2/c1-14-9-15(2)21-18(11-20(23)24-19(21)10-14)13-22-8-7-16-5-3-4-6-17(16)12-22/h3-6,9-11H,7-8,12-13H2,1-2H3 INCHIAUX=IUEMWJYKAIDIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104165 SCANS=1731 50.059898 2153.0 68.365128 2486.0 104.297958 2817.0 106.333702 2496.0 208.932068 6759.0 211.072922 9870.0 342.146332 760642.0 345.763245 2536.0 360.157623 17079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104166 PEPMASS=329.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,2',3'-trimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3cccc(OC)c3OC)c(O)c(=O)c2c1 INCHI=InChI=1S/C18H16O6/c1-21-10-7-8-13-12(9-10)15(19)16(20)18(24-13)11-5-4-6-14(22-2)17(11)23-3/h4-9,20H,1-3H3 INCHIAUX=JXSYQDXUXXSGDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104166 SCANS=1732 53.561771 3245.0 56.75618 3549.0 58.24754 3335.0 59.64357 3281.0 78.333611 4060.0 79.054642 3497.0 82.395958 3018.0 98.984222 73090.0 106.040703 2992.0 107.049393 4015.0 109.06501 14936.0 121.064323 14615.0 122.036263 3181.0 123.043556 7094.0 125.059769 15193.0 132.371719 3588.0 135.044052 267127.0 135.055725 8952.0 137.059738 909100.0 138.067566 55171.0 146.036011 59387.0 146.047958 4868.0 147.500839 3330.0 149.059387 3919.0 151.03891 300953.0 151.075119 12303.0 153.05397 5440.0 160.548691 4161.0 163.038895 191745.0 165.054626 110236.0 168.042007 30855.0 174.991531 22717.0 176.989731 13997.0 181.049484 65082.0 193.049271 12772.0 211.074936 4473.0 213.091446 13885.0 226.06311 4829.0 227.070221 5027.0 240.077759 5885.0 241.085419 40728.0 242.094009 16062.0 251.000168 3794.0 252.999786 9646.0 253.051056 4226.0 258.089447 5816.0 265.049866 4295.0 267.064575 44997.0 268.072754 125293.0 269.080261 146968.0 270.088898 28045.0 271.060669 17022.0 273.111389 116449.0 279.063538 7400.0 281.043976 54175.0 283.059174 14674.0 285.075775 41867.0 286.082428 33069.0 295.059723 165132.0 296.067444 730676.0 297.074463 49696.0 299.055206 47442.0 301.106567 29855.0 313.069489 71088.0 314.077759 270627.0 327.559235 6933.0 329.101349 8244976.0 330.654327 5892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104167 PEPMASS=351.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,2',3'-trimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3cccc(OC)c3OC)c(O)c(=O)c2c1 INCHI=InChI=1S/C18H16O6/c1-21-10-7-8-13-12(9-10)15(19)16(20)18(24-13)11-5-4-6-14(22-2)17(11)23-3/h4-9,20H,1-3H3 INCHIAUX=JXSYQDXUXXSGDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104167 SCANS=1733 67.874619 2966.0 77.531158 3275.0 90.976486 5968.0 99.312553 3344.0 104.28186 4065.0 107.94577 3558.0 129.250381 3213.0 319.058929 13618.0 336.06134 52610.0 349.390961 8393.0 351.083374 13509013.0 352.786774 7425.0 369.095276 44501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104168 PEPMASS=278.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-cycloheptylcarboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCCCCC2)cc1OC INCHI=InChI=1S/C16H23NO3/c1-19-14-10-9-12(11-15(14)20-2)16(18)17-13-7-5-3-4-6-8-13/h9-11,13H,3-8H2,1-2H3,(H,17,18) INCHIAUX=QWRGDZULOKUGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104168 SCANS=1734 53.03912 58474.0 53.174389 41561.0 55.051891 79991.0 55.05476 1675221.0 55.057678 56695.0 69.070259 600581.0 69.191383 43821.0 74.302322 43056.0 79.05426 34362.0 82.401672 40345.0 92.381798 34803.0 97.10125 3419232.0 107.049133 908000.0 108.057068 83093.0 109.028587 89581.0 109.065361 58445.0 118.661713 46233.0 124.051888 8623574.0 139.075363 37737600.0 164.070694 659032.0 165.05452 6140023.0 167.057281 362099.0 182.081146 25246900.0 185.019531 53501.0 210.16452 39591.0 245.68837 44375.0 263.151855 187286.0 278.174805 119030440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104169 PEPMASS=300.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-cycloheptylcarboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCCCCC2)cc1OC INCHI=InChI=1S/C16H23NO3/c1-19-14-10-9-12(11-15(14)20-2)16(18)17-13-7-5-3-4-6-8-13/h9-11,13H,3-8H2,1-2H3,(H,17,18) INCHIAUX=QWRGDZULOKUGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104169 SCANS=1735 76.43219 2084.0 79.670387 2505.0 82.400879 2363.0 109.101517 3699.0 111.215591 2064.0 136.219757 2777.0 253.880707 3069.0 265.180847 4414.0 283.189392 4910.0 300.156677 760431.0 318.167328 31730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104170 PEPMASS=352.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Palmatine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104170 SCANS=1736 52.370098 5239.0 83.297562 5152.0 85.99675 7258.0 86.126747 5842.0 88.045753 25030.0 101.91301 4524.0 104.317177 4717.0 136.248291 6370.0 139.751862 6164.0 273.927673 12000.0 278.084045 29390.0 279.124634 12144.0 292.097137 59651.0 292.130676 10176.0 293.105927 66663.0 294.110748 160056.0 294.147186 8571.0 304.099945 8346.0 307.084656 9001.0 307.116791 65840.0 308.127502 4381851.0 320.092987 39577.0 320.127594 1008586.0 321.098785 77899.0 321.136993 50906.0 322.10675 2383849.0 323.114075 240532.0 334.109222 29642.0 336.122345 6897453.0 337.130066 5228008.0 350.142456 7745.0 351.146973 7713.0 352.153595 38889112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104171 PEPMASS=352.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Palmatine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104171 SCANS=1737 62.663059 3808.0 63.002281 3505.0 63.859901 3815.0 70.271103 4164.0 88.603058 4109.0 89.158188 4420.0 111.848618 4121.0 132.593826 4235.0 173.740143 4477.0 278.084198 6436.0 291.124725 4232.0 292.097198 25497.0 292.131836 7020.0 293.103546 23720.0 294.110229 92441.0 307.117798 33417.0 308.127472 2062373.0 320.127716 488887.0 321.098419 37425.0 321.135651 24858.0 322.10675 1107751.0 323.11377 127936.0 329.32547 3988.0 334.108704 18779.0 336.122284 3211838.0 337.130035 2473986.0 350.437958 28649.0 352.153595 19406236.0 353.878021 33705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104172 PEPMASS=392.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)carbonylamino]phenyl}-N-(6-methyl(2-pyridyl))carboxam ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)n2)cc1OC INCHI=InChI=1S/C22H21N3O4/c1-14-7-6-10-20(23-14)25-22(27)16-8-4-5-9-17(16)24-21(26)15-11-12-18(28-2)19(13-15)29-3/h4-13H,1-3H3,(H,24,26)(H,23,25,27) INCHIAUX=AOMRFBUBFPUMQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104172 SCANS=1738 55.824539 3306.0 58.528339 3736.0 65.0392 9236.0 79.05455 14157.0 90.03434 4161.0 92.049591 21393.0 94.041069 4837.0 109.076073 5388911.0 109.370628 4043.0 110.060059 47510.0 120.044456 8494.0 122.036591 8855.0 126.031631 13146.0 140.875778 3880.0 142.240555 3493.0 146.023636 1210107.0 155.070297 21218.0 155.632156 3324.0 164.034424 14067.0 165.054596 3725287.0 165.603836 3292.0 210.102829 31991.0 240.060089 4301.0 241.066635 7268.0 255.113083 19183.0 265.096832 144154.0 269.068268 14476.0 273.12381 8942.0 282.858551 5209.0 284.091431 5473558.0 358.120056 5607.0 374.107117 20476.0 374.149384 1484356.0 392.160492 1585033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104173 PEPMASS=414.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)carbonylamino]phenyl}-N-(6-methyl(2-pyridyl))carboxam ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)n2)cc1OC INCHI=InChI=1S/C22H21N3O4/c1-14-7-6-10-20(23-14)25-22(27)16-8-4-5-9-17(16)24-21(26)15-11-12-18(28-2)19(13-15)29-3/h4-13H,1-3H3,(H,24,26)(H,23,25,27) INCHIAUX=AOMRFBUBFPUMQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104173 SCANS=1739 63.52486 2865.0 67.466347 2906.0 89.734207 3369.0 110.059761 16864.0 118.664467 3640.0 123.622108 3293.0 131.057999 311130.0 152.674469 3431.0 160.110336 3624.0 210.102112 32050.0 242.078476 36070.0 243.082031 79644.0 244.084564 47344.0 245.087479 20429.0 255.112534 72217.0 306.072632 58284.0 394.146881 15912.0 396.14624 117076.0 399.120819 5739.0 411.963959 4110.0 414.142059 10084962.0 416.331573 4596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104174 PEPMASS=390.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)carbonylamino]phenyl}-N-(6-methyl(2-pyridyl))carboxam ide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)n2)cc1OC INCHI=InChI=1S/C22H21N3O4/c1-14-7-6-10-20(23-14)25-22(27)16-8-4-5-9-17(16)24-21(26)15-11-12-18(28-2)19(13-15)29-3/h4-13H,1-3H3,(H,24,26)(H,23,25,27) INCHIAUX=AOMRFBUBFPUMQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104174 SCANS=1740 57.459381 2828.0 60.54826 3510.0 66.034683 15158.0 66.755203 3456.0 83.809792 2783.0 107.061546 1553686.0 118.673264 2931.0 120.022499 2971.0 136.232849 2926.0 147.105606 2669.0 147.528275 2446.0 171.327545 2792.0 211.341675 4535.0 211.400955 2968.0 268.063507 3271.0 305.987274 3864.0 362.733521 2937.0 390.145844 1010536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104175 PEPMASS=410.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208302 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(C)C2NCC(C)CC2O)ccc2c1CC1C2CC=C2CC(O)CCC21C INCHI=InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17+,19-,22-,24+,25+,26?,27-/m0/s1 INCHIAUX=MALFODICFSIXPO-FYZYQZKBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104175 SCANS=1741 55.054539 10227.0 55.876091 4245.0 56.049999 20864.0 57.070419 44426.0 58.065609 95889.0 65.0392 4598.0 67.054672 108182.0 68.049843 11546.0 68.479088 5174.0 68.838188 4856.0 69.057678 9267.0 69.070107 11786.0 70.065536 20941.0 79.054604 11884.0 79.327316 5724.0 81.069962 24035.0 82.065224 27165.0 83.049637 8573.0 84.080994 5101740.0 85.064972 328821.0 86.417061 7439.0 91.054703 8022.0 93.069901 7675.0 95.08535 26227.0 96.080704 44876.0 98.09639 121038.0 99.080421 7414.0 100.075768 12066.0 102.091217 124001.0 105.069778 47986.0 107.085648 57690.0 109.101334 6632.0 114.091316 1698867.0 117.070251 5786.0 119.085419 28602.0 121.101059 26049.0 124.111977 356740.0 125.096153 22720.0 131.085434 117830.0 133.10112 288438.0 136.23645 5821.0 142.122604 453781.0 143.085434 30563.0 145.101257 71963.0 147.115829 6962.0 151.111389 32850.0 155.08519 26139.0 157.089386 8127.0 157.101044 311160.0 159.116806 226464.0 169.100937 107643.0 171.116577 411726.0 173.131531 7045.0 181.101135 21102.0 183.11676 88314.0 185.132156 12561.0 193.101547 9950.0 195.116501 35445.0 197.132156 30348.0 207.116409 26931.0 209.132095 12499.0 211.147415 93591.0 221.133087 38480.0 223.146851 6337.0 226.52861 5442.0 235.146606 36196.0 237.161041 6425.0 248.154129 10074.0 249.163071 23043.0 261.164368 7081.0 262.17038 19930.0 277.193848 107827.0 280.182068 7006.0 281.189819 58509.0 295.20517 8460078.0 301.190979 6247.0 309.219635 20967.0 319.204529 58877.0 320.212463 11168.0 321.220215 23453.0 333.220551 34057.0 335.237518 10902.0 375.217377 6791.0 375.267212 122376.0 392.294006 968013.0 408.139618 6896.0 410.304596 29966984.0 412.488007 8756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104176 PEPMASS=336.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=berberine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104176 SCANS=1742 60.50172 4164.0 69.700371 4131.0 92.379288 4653.0 104.287033 4752.0 191.848206 4753.0 275.091827 6836.0 278.081207 80603.0 291.088684 35332.0 292.096283 3325302.0 304.096161 630802.0 305.104675 30158.0 306.075531 1222607.0 307.083252 161550.0 312.910553 20649.0 318.078796 24414.0 320.091187 4278728.0 321.098969 5072960.0 335.116516 17823.0 336.122314 32264518.0 337.719879 8805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104177 PEPMASS=336.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=berberine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104177 SCANS=1743 66.743057 3430.0 74.217613 2967.0 118.655197 3944.0 143.577576 3304.0 167.033752 3479.0 229.105957 3531.0 278.081848 8499.0 291.086395 4431.0 292.096252 533813.0 304.09552 88250.0 305.104004 13819.0 306.075684 174804.0 306.114716 8429.0 307.082916 19434.0 312.909576 4933.0 320.091034 730436.0 321.098969 1532491.0 334.536011 16303.0 335.118286 5586.0 336.122345 11079383.0 337.720245 14537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104178 PEPMASS=229.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-nitrophenyl 4-pyridyl ketone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccncc1)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C12H8N2O3/c15-12(9-4-6-13-7-5-9)10-2-1-3-11(8-10)14(16)17/h1-8H INCHIAUX=NRWQXMJAOUMLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104178 SCANS=1744 66.740822 9919.0 77.730339 9770.0 78.140167 10458.0 79.037598 30606.0 79.043114 106735.0 92.369217 12727.0 95.075523 9285.0 111.031487 121682.0 124.039169 110299.0 130.064575 85768.0 131.073349 24946.0 134.023926 25893.0 143.072754 247994.0 150.020264 78124.0 154.064697 290159.0 154.077118 12958.0 155.072754 309776.0 155.086487 12174.0 158.059555 78376.0 159.067719 303612.0 170.059998 372414.0 171.067596 595619.0 182.059769 749331.0 183.067535 859468.0 186.055695 110325.0 187.063538 46094.0 195.472168 12032.0 198.056122 14593.0 199.062668 390116.0 199.082687 13430.0 201.065613 62369.0 215.05751 11885644.0 217.06102 20267.0 228.051529 16546.0 228.165054 21712.0 229.060516 59465472.0 229.960648 50359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104179 PEPMASS=280.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-ethyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C18H17NO2/c1-2-14-17(20)15-10-6-7-11-16(15)19(18(14)21)12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3 INCHIAUX=NSKGFFNVFNDKBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104179 SCANS=1745 65.039177 24347.0 82.393547 3083.0 85.268768 3123.0 91.054413 3355371.0 115.113907 3687.0 123.31913 2949.0 146.058929 3839.0 167.440704 3226.0 174.092636 3187.0 183.101181 2894.0 188.07045 40210.0 202.086182 38907.0 262.190186 3757.0 280.132996 3297619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104180 PEPMASS=278.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-ethyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C18H17NO2/c1-2-14-17(20)15-10-6-7-11-16(15)19(18(14)21)12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3 INCHIAUX=NSKGFFNVFNDKBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104180 SCANS=1746 53.746979 2350.0 66.469856 2446.0 72.740646 2633.0 74.157173 2560.0 104.286278 3117.0 107.373306 2193.0 172.040436 25946.0 186.056366 38401.0 207.834839 10036.0 278.118774 1847865.0 295.084259 2963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104181 PEPMASS=302.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-ethyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C18H17NO2/c1-2-14-17(20)15-10-6-7-11-16(15)19(18(14)21)12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3 INCHIAUX=NSKGFFNVFNDKBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104181 SCANS=1747 60.526348 2500.0 61.040272 2215.0 92.359383 2673.0 95.423973 2534.0 117.591583 2508.0 118.818138 2467.0 204.161331 2345.0 228.498703 2735.0 237.910812 2786.0 302.114899 1983087.0 320.125427 4601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104182 PEPMASS=557.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-ethyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C18H17NO2/c1-2-14-17(20)15-10-6-7-11-16(15)19(18(14)21)12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3 INCHIAUX=NSKGFFNVFNDKBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104182 SCANS=1748 58.0872 3218.0 61.561501 2856.0 62.807781 2368.0 72.69606 2699.0 77.239487 2400.0 92.371597 3535.0 135.198257 2605.0 147.405609 2348.0 148.957184 10440.0 216.944168 5877.0 231.848495 3047.0 278.118225 13103.0 284.930023 5409.0 352.919342 6259.0 420.9086 3364.0 534.292542 2620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104183 PEPMASS=295.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H,4H,5H-benzo[b]1,4-dioxocan-8-yl)-3-phenylprop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc2c(c1)OCCCCO2 INCHI=InChI=1S/C19H18O3/c20-17(10-8-15-6-2-1-3-7-15)16-9-11-18-19(14-16)22-13-5-4-12-21-18/h1-3,6-11,14H,4-5,12-13H2/b10-8+ INCHIAUX=ODJXPHWGRAPWOE-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104183 SCANS=1749 56.112339 2187.0 62.75774 2331.0 64.996307 2561.0 66.745918 2591.0 67.910652 2178.0 70.699463 2666.0 88.15789 2207.0 90.977051 11026.0 103.054199 76680.0 105.033989 11015.0 106.036667 3881.0 111.924713 2937.0 117.978928 2406.0 131.049286 820027.0 137.022903 2557.0 158.963837 4054.0 191.070251 11442.0 195.081085 2899.0 223.074432 4713.0 231.022537 17012.0 267.133942 2671.0 295.131287 1112613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104184 PEPMASS=317.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H,4H,5H-benzo[b]1,4-dioxocan-8-yl)-3-phenylprop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc2c(c1)OCCCCO2 INCHI=InChI=1S/C19H18O3/c20-17(10-8-15-6-2-1-3-7-15)16-9-11-18-19(14-16)22-13-5-4-12-21-18/h1-3,6-11,14H,4-5,12-13H2/b10-8+ INCHIAUX=ODJXPHWGRAPWOE-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104184 SCANS=1750 52.161919 2393.0 72.388863 2587.0 75.718239 2917.0 103.304207 2537.0 104.148247 2368.0 136.207565 2977.0 152.90184 2716.0 157.968811 3051.0 159.064743 10648.0 185.393478 2628.0 211.342392 3227.0 273.980164 3956.0 301.97525 2642.0 316.607025 4120.0 317.001862 92839.0 317.114502 2911215.0 335.123718 46479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104185 PEPMASS=271.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)(2Z)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-on e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C=CC(=O)c2ccc3c(c2)OCO3)cn1 INCHI=InChI=1S/C15H14N2O3/c1-2-17-9-11(8-16-17)3-5-13(18)12-4-6-14-15(7-12)20-10-19-14/h3-9H,2,10H2,1H3/b5-3- INCHIAUX=OOUVECZLSBXWSZ-HYXAFXHYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104185 SCANS=1751 53.963169 3131.0 55.395168 3338.0 65.039169 5365.0 82.413971 3514.0 83.124023 3028.0 92.796753 3055.0 93.044838 51951.0 94.065063 13400.0 95.908707 3027.0 97.075974 14300.0 107.060432 7191.0 117.87748 3945.0 119.060562 45403.0 121.039703 406488.0 121.07608 185880.0 125.071037 6670.0 131.059814 23726.0 138.946548 3675.0 147.04425 12303.0 149.023468 950726.0 149.070984 2747622.0 154.066223 4334.0 158.059662 4098.0 171.055817 16428.0 171.091583 7364.0 174.054901 7113.0 175.038803 63484.0 198.054733 16816.0 199.086685 15780.0 200.056107 4925.0 201.066177 190793.0 202.086777 7791.0 206.927231 3769.0 212.069839 4579.0 213.065781 4672.0 213.101578 30477.0 216.065002 3935.0 225.065369 3703.0 226.049545 13143.0 228.06456 5011.0 229.097153 238250.0 241.097214 37203.0 243.045624 4519.0 243.076309 119466.0 243.112076 27214.0 253.095078 4541.0 254.079208 25592.0 269.960815 4418.0 271.107574 9410508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104186 PEPMASS=271.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)-6-methylchromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H11ClO2/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-11/h2-9H,1H3 INCHIAUX=ZMRCCOUBQBXXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104186 SCANS=1752 67.018059 4821.0 73.771553 3476.0 73.947746 4287.0 73.952217 3887.0 80.890358 3316.0 82.396027 3874.0 91.054451 25233.0 92.371941 7465.0 107.049316 27261.0 109.064621 17248.0 122.161079 3578.0 135.044052 145031.0 135.080719 65753.0 136.202454 4297.0 137.015884 28078.0 138.995346 6507.0 153.054108 26296.0 162.994644 55659.0 179.084717 15422.0 180.093903 14671.0 191.085236 5722.0 192.094254 32340.0 208.087982 15700.0 209.976166 8086.0 215.062119 18283.0 236.082565 15535.0 256.027863 15228.0 270.041656 13093.0 271.051697 19654932.0 271.317139 39469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104187 PEPMASS=271.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)-6-methylchromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H11ClO2/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-11/h2-9H,1H3 INCHIAUX=ZMRCCOUBQBXXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104187 SCANS=1753 61.71777 2727.0 66.256561 3992.0 73.712967 2951.0 90.020576 2941.0 92.370758 3439.0 104.281029 3563.0 135.043365 30518.0 135.08107 3649.0 192.093781 4725.0 207.53833 15486.0 256.029266 12962.0 270.042084 13820.0 271.051331 12153012.0 351.044556 3550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104188 PEPMASS=293.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)-6-methylchromen-4-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H11ClO2/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-11/h2-9H,1H3 INCHIAUX=ZMRCCOUBQBXXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104188 SCANS=1754 51.804039 2323.0 66.741081 2016.0 69.670174 2297.0 92.373848 2627.0 105.756729 2278.0 118.031197 2304.0 151.286758 2154.0 163.317245 2562.0 219.176163 2303.0 232.927765 9806.0 248.866547 2767.0 250.937469 5431.0 293.033691 253531.0 293.172913 10258.0 293.209106 20521.0 311.042755 14517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104189 PEPMASS=306.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecan-14-o l CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4CC(=NO)CCC43C)C1CCC2O INCHI=InChI=1S/C19H31NO2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21-22H,3-11H2,1-2H3/b20-13+ INCHIAUX=VHLNMRCAXRWHOK-DEDYPNTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104189 SCANS=1755 55.569302 36719.0 56.049961 193153.0 56.51503 45503.0 57.034061 62097.0 61.192181 44576.0 67.054573 106511.0 69.070343 105536.0 70.06546 167417.0 72.044708 334182.0 79.05452 271297.0 81.05777 46538.0 81.07019 1356641.0 83.049316 49523.0 83.085609 189401.0 84.081093 88086.0 86.060272 413723.0 91.054337 77286.0 92.114616 39903.0 93.070099 583679.0 95.085648 755017.0 96.080841 1225372.0 97.064812 230140.0 100.075829 66760.0 104.294197 45124.0 105.069962 526382.0 106.196953 47424.0 107.085472 814664.0 109.101044 375628.0 112.074799 56249.0 114.09156 890859.0 116.106827 60735.0 117.069817 74391.0 119.085587 522330.0 121.101257 679518.0 122.097527 46939.0 123.104103 49760.0 123.11644 82229.0 126.090637 46237.0 131.085526 263704.0 133.101242 789303.0 135.116867 540789.0 136.111282 50022.0 137.096313 55052.0 140.108017 55703.0 145.101349 813010.0 147.116684 939988.0 149.132278 274729.0 151.112869 48187.0 157.101089 60981.0 159.116821 1122012.0 161.132431 773048.0 163.147125 88126.0 171.115753 314530.0 173.132629 930612.0 175.148087 389535.0 185.132462 357772.0 187.148346 313237.0 189.163803 207778.0 191.142639 80130.0 199.149216 578593.0 201.163544 790492.0 213.163879 307111.0 215.17923 782138.0 217.195114 71977.0 227.179428 251207.0 229.195297 441907.0 243.208832 77606.0 243.470093 46680.0 255.210434 2042369.0 270.219421 74420.0 273.219849 323686.0 274.215118 166852.0 288.231598 617005.0 289.238831 607406.0 303.190796 98171.0 306.24234 221994112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104190 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,5-dimethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-13(21-2)12(9-10)17-16(19)15(18)11-5-3-4-6-14(11)22-17/h3-9,19H,1-2H3 INCHIAUX=XKHRVIACZOQQNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104190 SCANS=1756 51.02354 3027.0 54.78389 3100.0 63.184769 2828.0 69.982498 2882.0 71.631111 3549.0 79.05468 4676.0 91.054642 12628.0 95.048988 4067.0 104.295502 5005.0 105.033493 132218.0 107.049149 618384.0 121.028419 221894.0 122.046494 3068.0 123.043747 25756.0 133.028305 27727.0 136.22229 4326.0 137.059769 752079.0 138.06752 379140.0 138.080017 4078.0 149.058594 3732.0 151.03891 7562.0 151.075974 13039.0 164.0466 7853.0 165.054779 133830.0 183.080109 5963.0 190.027084 4691.0 197.061279 5044.0 200.083282 3971.0 208.034866 5199.0 211.07576 28247.0 213.055511 3555.0 239.070099 247350.0 241.049454 17492.0 243.075256 6372.0 243.101517 103753.0 255.064804 52740.0 256.072876 132796.0 267.06488 224236.0 269.044189 533756.0 270.087921 4387.0 271.096497 24781.0 284.067505 977195.0 297.758118 3545.0 299.090881 8522682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104191 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,5-dimethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-13(21-2)12(9-10)17-16(19)15(18)11-5-3-4-6-14(11)22-17/h3-9,19H,1-2H3 INCHIAUX=XKHRVIACZOQQNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104191 SCANS=1757 51.471851 3109.0 51.516331 2781.0 57.364319 3070.0 272.936859 3968.0 289.045532 4195.0 306.049042 45671.0 321.072968 11104497.0 339.083282 45860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104192 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,5-dimethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-13(21-2)12(9-10)17-16(19)15(18)11-5-3-4-6-14(11)22-17/h3-9,19H,1-2H3 INCHIAUX=XKHRVIACZOQQNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104192 SCANS=1758 61.895329 2793.0 70.248207 3331.0 70.298233 2988.0 82.406433 2981.0 91.054497 2834.0 92.386436 3358.0 94.925133 2699.0 98.790047 2628.0 101.67765 2496.0 104.295448 3481.0 105.033447 54826.0 107.049149 239121.0 107.393532 2760.0 121.018311 3451.0 121.028343 105653.0 123.04377 6812.0 133.028 5882.0 136.224518 3471.0 137.059708 315925.0 138.067505 156349.0 138.076706 2755.0 151.075897 6586.0 155.364059 3093.0 165.054398 49369.0 210.046753 5018.0 211.075195 14835.0 239.069901 107802.0 241.049866 11247.0 243.101273 37111.0 248.574509 3121.0 255.064972 25019.0 256.048187 3455.0 256.073425 47026.0 267.065338 91952.0 269.044189 190841.0 270.090698 3721.0 271.094543 4819.0 284.067596 358583.0 299.090881 3730875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104193 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,5-dimethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-13(21-2)12(9-10)17-16(19)15(18)11-5-3-4-6-14(11)22-17/h3-9,19H,1-2H3 INCHIAUX=XKHRVIACZOQQNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104193 SCANS=1759 60.538509 2471.0 81.70182 2861.0 92.380074 3605.0 94.866783 2301.0 109.950607 2520.0 136.214554 3504.0 251.069809 11466.0 257.807251 2757.0 306.049774 5785.0 321.07312 2339340.0 339.083557 4862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104194 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Catharanthine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 INCHI=InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19?,21-/m0/s1 INCHIAUX=CMKFQVZJOWHHDV-BPLLPPDFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104194 SCANS=1760 51.46175 16287.0 52.685471 22906.0 52.687939 22989.0 58.85358 15765.0 60.543812 14506.0 61.138409 15883.0 61.53968 17533.0 63.533859 16875.0 77.038582 45912.0 79.054207 20477.0 89.18235 16672.0 90.003593 16191.0 91.05423 733854.0 91.060738 27789.0 93.069923 13511638.0 95.049088 39021.0 105.069687 78571.0 117.069603 24267.0 118.662376 18058.0 121.100883 22240.0 130.064972 139190.0 131.086304 18244.0 133.064651 1358205.0 137.059082 38729.0 143.072952 87168.0 144.080627 58797820.0 146.09639 120729.0 156.080688 218104.0 164.830734 15986.0 165.090805 7016306.0 168.080032 35099.0 169.084732 38981.0 170.096786 30953.0 171.09198 79292.0 173.107086 11748104.0 193.040894 18524.0 219.104279 71478.0 228.101318 19100.0 229.105438 84208.0 230.107071 148437.0 234.128769 79251.0 248.142349 289349.0 249.150726 25863.0 276.137695 87712.0 277.170502 68816.0 305.164062 300988.0 308.163788 242163.0 337.190063 60753528.0 338.814392 22331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104195 PEPMASS=354.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroglaucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3 INCHIAUX=RZUHGAKUNBFQJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104195 SCANS=1761 50.455391 3161.0 89.872467 3413.0 92.360008 4814.0 134.730255 3964.0 136.183197 4838.0 163.012894 4296.0 195.839523 4154.0 209.107956 7583.0 264.103119 6103.0 265.10849 69198.0 266.083038 13102.0 267.118622 4921.0 268.095306 5017.0 278.081085 14853.0 278.114899 5728.0 279.090729 6551.0 279.123016 15575.0 280.096619 17883.0 280.12912 51711.0 281.101074 67110.0 292.094666 8581.0 293.104187 95813.0 293.139069 7494.0 294.112305 13288.0 295.082153 8276.0 295.117554 71941.0 296.089752 9503.0 296.125519 153835.0 306.111084 5770.0 307.120026 19449.0 308.090637 114595.0 308.12674 322269.0 309.098694 23760.0 309.134247 8028.0 310.106262 75032.0 310.140869 55799.0 311.113373 38879.0 311.147614 36471.0 322.105438 33225.0 323.113647 38574.0 323.151001 501070.0 324.086334 133754.0 324.122559 2176290.0 326.138123 27755.0 338.099701 30853.0 338.138763 71177.0 339.145294 4417173.0 352.448517 8011.0 354.170746 10016310.0 355.901154 4870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104196 PEPMASS=353.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroglaucine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3 INCHIAUX=RZUHGAKUNBFQJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104196 SCANS=1762 52.485409 2911.0 62.07877 3491.0 62.737431 2765.0 63.537022 3121.0 66.21946 2812.0 90.262787 3456.0 92.358727 4455.0 118.629929 3882.0 153.182297 2978.0 201.795609 2874.0 201.984039 2828.0 215.059708 3477.0 220.59668 2913.0 253.615982 3676.0 262.872498 3695.0 264.10083 4760.0 266.117706 6060.0 267.126312 4199.0 277.108032 4890.0 278.117004 14706.0 279.125153 126367.0 280.096283 119227.0 280.130127 6048.0 282.152405 4401.0 292.094391 25155.0 293.104462 4065.0 294.112854 57779.0 295.119873 162314.0 305.105255 5531.0 306.110962 14530.0 307.119812 266662.0 308.090729 12267.0 308.12796 21499.0 309.135681 155697.0 310.102539 5163.0 310.14328 117511.0 320.129761 4021.0 322.106995 36855.0 323.114777 124499.0 330.322906 3708.0 335.238495 3725.0 337.13266 6576.0 338.138397 2300724.0 353.161865 5581526.0 354.892242 3494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104197 PEPMASS=373.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3-dimethyl-11-(4-prop-2-ynyloxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f ]benzo[b]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 INCHI=InChI=1S/C24H24N2O2/c1-4-13-28-17-11-9-16(10-12-17)23-22-20(14-24(2,3)15-21(22)27)25-18-7-5-6-8-19(18)26-23/h1,5-12,23,25-26H,13-15H2,2-3H3 INCHIAUX=WNRDSZGUJVKHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104197 SCANS=1763 83.049454 177413.0 88.674767 3456.0 95.904808 3303.0 108.847122 3639.0 118.609627 3690.0 128.729462 4161.0 131.060364 6726.0 132.068085 42724.0 132.857162 3713.0 133.075836 115567.0 145.064636 6335.0 157.076324 60804.0 159.091843 37227.0 173.107391 59462.0 185.070984 254249.0 199.122726 17581.0 202.099319 3875.0 211.085846 8323.0 213.138046 6729.0 215.117661 197140.0 223.124207 27970.0 224.105606 4924.0 225.102814 14435.0 240.124176 7472.0 240.168213 7841.0 241.133347 13068845.0 242.104584 8310.0 242.136124 31588.0 249.101547 7967.0 250.11058 15568.0 272.105774 3637.0 274.120819 3570.0 277.09613 18012.0 278.106232 6262.0 291.147949 6906.0 300.321716 3918.0 319.14267 22163.0 328.167206 3937.0 331.177155 4762.0 333.156158 17900.0 334.166077 23963.0 356.163513 17017.0 373.190613 3101453.0 395.214355 5089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104198 PEPMASS=395.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3-dimethyl-11-(4-prop-2-ynyloxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f ]benzo[b]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 INCHI=InChI=1S/C24H24N2O2/c1-4-13-28-17-11-9-16(10-12-17)23-22-20(14-24(2,3)15-21(22)27)25-18-7-5-6-8-19(18)26-23/h1,5-12,23,25-26H,13-15H2,2-3H3 INCHIAUX=WNRDSZGUJVKHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104198 SCANS=1764 53.332119 3129.0 54.737068 2913.0 57.975739 3077.0 92.391693 3508.0 98.428078 3116.0 116.875679 3229.0 122.917931 3143.0 200.740204 3155.0 225.090057 4575.0 241.132523 24355.0 263.115479 52204.0 332.054993 12402.0 355.141022 219516.0 356.147461 23595.0 359.09906 4046.0 393.142944 7082.0 395.172577 7102211.0 397.213898 4133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104199 PEPMASS=371.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3-dimethyl-11-(4-prop-2-ynyloxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f ]benzo[b]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 INCHI=InChI=1S/C24H24N2O2/c1-4-13-28-17-11-9-16(10-12-17)23-22-20(14-24(2,3)15-21(22)27)25-18-7-5-6-8-19(18)26-23/h1,5-12,23,25-26H,13-15H2,2-3H3 INCHIAUX=WNRDSZGUJVKHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104199 SCANS=1765 52.43782 3027.0 60.55378 2940.0 78.639503 3118.0 92.403191 5094.0 93.0345 144105.0 102.500557 2872.0 108.021172 4147.0 108.216652 3058.0 117.046066 4577.0 118.686523 5000.0 121.029747 53987.0 131.050247 153934.0 131.061508 38317.0 145.040955 11305.0 163.052032 3466.0 166.924896 3944.0 197.108109 17607.0 201.092331 48476.0 211.088379 44723.0 211.123138 2935.0 223.088486 18991.0 226.11171 82326.0 239.119354 1515502.0 242.985855 3456.0 247.087921 6242.0 266.986664 13328.0 275.083191 51721.0 286.995789 10052.0 299.119232 378550.0 313.135895 22013.0 314.142578 79121.0 315.151062 19621.0 316.134644 5695.0 317.129944 13983.0 326.901978 4236.0 327.150116 13440.0 331.145386 36473.0 332.153198 176723.0 333.16214 13852.0 346.132843 147994.0 353.166443 94623.0 371.176941 2439923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104200 PEPMASS=407.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3-dimethyl-11-(4-prop-2-ynyloxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f ]benzo[b]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 INCHI=InChI=1S/C24H24N2O2/c1-4-13-28-17-11-9-16(10-12-17)23-22-20(14-24(2,3)15-21(22)27)25-18-7-5-6-8-19(18)26-23/h1,5-12,23,25-26H,13-15H2,2-3H3 INCHIAUX=WNRDSZGUJVKHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104200 SCANS=1766 55.18541 1929.0 58.204651 2173.0 72.01516 2467.0 104.650871 2280.0 226.112427 2711.0 239.118713 19081.0 299.119507 3329.0 342.980774 4953.0 371.177429 78212.0 406.98114 12143.0 407.156433 9565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104201 PEPMASS=425.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl thiophene-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC(=O)c3cccs3)cc2)c(OC)c1OC INCHI=InChI=1S/C23H20O6S/c1-26-19-13-9-16(21(27-2)22(19)28-3)8-12-18(24)15-6-10-17(11-7-15)29-23(25)20-5-4-14-30-20/h4-14H,1-3H3/b12-8+ INCHIAUX=WCUWYJGOMIXYIU-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104201 SCANS=1767 53.154991 3401.0 53.46423 3524.0 98.989822 7024.0 110.989937 5680682.0 113.879547 3172.0 121.028526 6192.0 129.070023 4580.0 136.202164 4594.0 137.060364 3656.0 154.062988 13812.0 165.018539 22644.0 167.070175 31682.0 169.085831 166572.0 173.041855 12814.0 177.054489 5643.0 190.061874 3992.0 191.033478 48571.0 195.065155 147552.0 195.084793 6960.0 205.049103 4218.0 206.057373 38915.0 217.031631 38477.0 220.622345 3834.0 221.080643 239758.0 231.010849 697426.0 257.026367 586254.0 271.097839 15736.0 288.922668 6943.0 290.056946 4283.0 351.06839 4160.0 379.064545 4686.0 383.094055 761630.0 393.077881 8261.0 402.166901 7702.0 407.096741 3970.0 425.104614 5237983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104202 PEPMASS=447.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl thiophene-2-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC(=O)c3cccs3)cc2)c(OC)c1OC INCHI=InChI=1S/C23H20O6S/c1-26-19-13-9-16(21(27-2)22(19)28-3)8-12-18(24)15-6-10-17(11-7-15)29-23(25)20-5-4-14-30-20/h4-14H,1-3H3/b12-8+ INCHIAUX=WCUWYJGOMIXYIU-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104202 SCANS=1768 57.4077 18170.0 72.946136 18403.0 89.63224 19956.0 99.810242 21925.0 110.989937 1585953.0 201.052414 67104.0 240.366516 19993.0 251.070053 21131.0 273.816864 16810.0 282.088531 93652.0 283.096222 26257.0 297.111877 852256.0 305.07782 1123777.0 378.055573 81410.0 385.011047 28956.0 386.023438 39728.0 393.078369 4261011.0 400.035522 200732.0 401.044739 36584.0 402.052734 41308.0 414.994995 20350.0 415.059998 2153803.0 417.075806 7257426.0 432.064117 106321.0 433.070465 111623.0 447.086609 64877404.0 465.09845 36984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104203 PEPMASS=423.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl thiophene-2-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC(=O)c3cccs3)cc2)c(OC)c1OC INCHI=InChI=1S/C23H20O6S/c1-26-19-13-9-16(21(27-2)22(19)28-3)8-12-18(24)15-6-10-17(11-7-15)29-23(25)20-5-4-14-30-20/h4-14H,1-3H3/b12-8+ INCHIAUX=WCUWYJGOMIXYIU-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104203 SCANS=1769 56.0518 2757.0 63.251671 2737.0 66.745483 3321.0 68.997803 10962.0 72.29702 2386.0 79.543411 2613.0 83.908684 2494.0 85.002861 2509.0 92.385582 2729.0 95.014 4308.0 98.000648 3081.0 102.211082 2605.0 105.612099 2316.0 105.717491 2453.0 118.659721 2995.0 120.00412 2465.0 123.008743 56576.0 150.985764 26260.0 157.987869 2837.0 161.024841 2560.0 163.040085 44228.0 170.615158 2676.0 178.063934 3923.0 189.019867 9866.0 203.0177 23878.0 204.996826 48824.0 214.833847 2582.0 218.004196 47502.0 232.967117 2968.0 266.986115 2835.0 347.037903 3417.0 361.0177 10476.0 362.026001 15453.0 363.034943 9352.0 365.048615 17888.0 377.049896 31040.0 379.064972 10752.0 391.069061 3192.0 393.044128 91442.0 407.060791 13404.0 408.068024 32843.0 423.091003 1389906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104204 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3,4-trimethoxybenzaldehyde CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)c(OC)c1OC INCHI=InChI=1S/C10H12O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-6H,1-3H3 INCHIAUX=UCTUXUGXIFRVGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104204 SCANS=1770 61.766571 2535.0 66.751167 2924.0 67.484833 2555.0 69.335327 2356.0 74.561417 2866.0 79.054451 15689.0 80.062157 4474.0 81.070122 3246.0 92.389618 3173.0 95.048912 4281.0 96.057022 3390.0 105.033432 4002.0 106.041397 10902.0 107.048798 22501.0 108.056793 6426.0 109.064758 27879.0 111.044296 5530.0 113.963387 2965.0 122.036041 5964.0 123.043938 146209.0 124.052048 22332.0 125.05986 4956.0 126.06646 4866.0 134.036011 41665.0 135.043884 48930.0 136.051666 5600.0 137.059448 12961.0 138.067505 573779.0 139.039764 20056.0 139.063751 4451.0 139.075378 87001.0 139.087433 3099.0 149.022812 3198.0 151.038971 28972.0 152.033066 5062.0 152.046677 119417.0 153.054489 23359.0 154.062332 534608.0 155.069763 4788.0 155.974869 4631.0 157.936447 3169.0 163.037994 4949.0 164.046463 35522.0 165.054413 5402.0 167.036255 44791.0 167.07019 1010424.0 169.0858 1171674.0 179.069519 3148.0 181.049271 4809.0 182.057251 367739.0 195.064987 18105.0 197.080688 2808795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104205 PEPMASS=471.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperidylmethyl)indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CN2CCCCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C24H27BrN2O3/c1-3-30-24(28)23-18-14-22(29-2)19(25)15-20(18)27(17-10-6-4-7-11-17)21(23)16-26-12-8-5-9-13-26/h4,6-7,10-11,14-15H,3,5,8-9,12-13,16H2,1-2H3 INCHIAUX=GJRRRDXWEYQUCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104205 SCANS=1771 73.957832 5690.0 81.816994 6189.0 82.402992 5232.0 84.080849 9100.0 92.382439 5173.0 106.354683 4818.0 118.082138 4938.0 119.359512 5158.0 191.074722 6371.0 204.083588 5134.0 220.075027 47897.0 234.090973 945044.0 235.098663 735456.0 235.126389 9527.0 248.10672 156805.0 261.078033 200701.0 262.089996 7333.0 262.122162 32339.0 263.093994 113278.0 263.129913 265618.0 264.065796 38024.0 278.080658 1622008.0 279.088531 3840295.0 289.110168 9175.0 292.095551 58605.0 297.98587 64280.0 298.993042 93243.0 306.112762 43493.0 307.119629 2406301.0 312.000946 607419.0 313.009003 992535.0 314.016602 103998.0 326.986359 6849.0 339.996033 1036129.0 341.005035 10435.0 342.011932 675296.0 342.984436 10430.0 355.994019 5628.0 356.998535 535086.0 358.006653 973751.0 371.014282 11081.0 384.079803 20363.0 385.032867 6938.0 386.037964 17566674.0 388.03653 101161.0 425.084167 24161.0 468.482819 8325.0 470.119934 5779.0 471.127014 11463944.0 473.789246 8826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104206 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1OC INCHI=InChI=1S/C17H14O4/c1-19-16-8-12-13(18)9-14(11-6-4-3-5-7-11)21-15(12)10-17(16)20-2/h3-10H,1-2H3 INCHIAUX=XZRIVAKQBKTLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104206 SCANS=1772 50.07906 2863.0 62.778049 2873.0 68.19265 2923.0 73.945267 3373.0 82.389839 4016.0 105.805397 2789.0 118.642212 4368.0 147.043671 13229.0 181.049026 4141.0 193.441391 3699.0 223.071472 3703.0 236.945633 4438.0 239.069702 202499.0 251.069519 16809.0 253.04837 27767.0 254.056961 40218.0 259.962494 12562.0 265.049713 6065.0 267.064697 483005.0 268.038208 5584.0 268.072357 409266.0 283.095917 8847355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104207 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1OC INCHI=InChI=1S/C17H14O4/c1-19-16-8-12-13(18)9-14(11-6-4-3-5-7-11)21-15(12)10-17(16)20-2/h3-10H,1-2H3 INCHIAUX=XZRIVAKQBKTLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104207 SCANS=1773 53.141338 2278.0 60.685692 2076.0 82.974701 2312.0 90.976418 9950.0 92.373901 2544.0 95.308578 2120.0 109.215874 2399.0 157.512238 2596.0 305.077759 1340691.0 323.08728 44337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104208 PEPMASS=344.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-{2-[4-(tert-butyl)phenoxy]ethylthio}purine-6-ylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C17H21N5OS/c1-17(2,3)11-4-6-12(7-5-11)23-8-9-24-16-21-13-14(18)19-10-20-15(13)22-16/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22) INCHIAUX=MCZWMZDYSBMODD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104208 SCANS=1774 54.144329 2816.0 57.070301 51040.0 65.102417 3094.0 70.47818 3084.0 82.211693 3545.0 91.053627 4782.0 93.069443 4919.0 103.278526 3084.0 107.085693 4338.0 121.06472 21295.0 135.080399 13614.0 136.06134 13509.0 136.197388 3500.0 139.006653 7670.0 150.077011 6880.0 152.027405 12664.0 155.046143 3243.0 159.06572 4437.0 165.216263 3179.0 166.017975 646934.0 167.02562 373073.0 168.01741 6854.0 168.033524 214004.0 177.022675 47804.0 177.126511 11397.0 194.04921 2092561.0 195.032623 13342.0 207.044632 19747.0 260.058746 36450.0 288.090637 244332.0 316.12207 43692.0 342.509705 4920.0 344.153229 7001013.0 345.806793 4685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104209 PEPMASS=342.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-{2-[4-(tert-butyl)phenoxy]ethylthio}purine-6-ylamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C17H21N5OS/c1-17(2,3)11-4-6-12(7-5-11)23-8-9-24-16-21-13-14(18)19-10-20-15(13)22-16/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22) INCHIAUX=MCZWMZDYSBMODD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104209 SCANS=1775 55.54245 2584.0 57.97517 6108.0 73.958519 3415.0 82.401993 3543.0 92.385277 3326.0 106.501633 3565.0 133.052505 4076.0 133.065506 20230.0 134.047241 50585.0 149.097 4488321.0 149.575455 3254.0 165.011093 15713.0 166.002487 6326.0 166.019012 294132.0 192.034821 3915127.0 342.138916 2241215.0 351.275543 4012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104210 PEPMASS=366.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-{2-[4-(tert-butyl)phenoxy]ethylthio}purine-6-ylamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C17H21N5OS/c1-17(2,3)11-4-6-12(7-5-11)23-8-9-24-16-21-13-14(18)19-10-20-15(13)22-16/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22) INCHIAUX=MCZWMZDYSBMODD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104210 SCANS=1776 54.60445 2496.0 62.53532 2480.0 103.317207 3761.0 104.276993 2964.0 108.914833 2897.0 120.559067 2693.0 155.025421 2595.0 189.007431 37425.0 234.219299 3304.0 238.167664 3307.0 239.529526 2933.0 354.578766 2788.0 364.324402 3950.0 366.134918 3870129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104211 PEPMASS=378.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-{2-[4-(tert-butyl)phenoxy]ethylthio}purine-6-ylamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C17H21N5OS/c1-17(2,3)11-4-6-12(7-5-11)23-8-9-24-16-21-13-14(18)19-10-20-15(13)22-16/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22) INCHIAUX=MCZWMZDYSBMODD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104211 SCANS=1777 54.313068 2015.0 81.059822 2296.0 82.398987 2860.0 88.828217 2317.0 104.100273 2296.0 104.286949 2950.0 116.898956 2272.0 119.324944 2654.0 130.946609 2441.0 136.211609 2808.0 149.096893 227638.0 166.018814 5525.0 174.956573 5021.0 192.034744 187373.0 215.474472 2601.0 313.264893 2462.0 342.139038 469626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104212 PEPMASS=394.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(diethylamino)ethyl][4-hydroxy-2-oxo-1-benzyl(3-hydroquinolyl)]carboxamid e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCN=C(O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C23H27N3O3/c1-3-25(4-2)15-14-24-22(28)20-21(27)18-12-8-9-13-19(18)26(23(20)29)16-17-10-6-5-7-11-17/h5-13,27H,3-4,14-16H2,1-2H3,(H,24,28) INCHIAUX=MOHICZWCIHQMGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104212 SCANS=1778 58.888691 3853.0 62.523479 3447.0 65.038986 23791.0 66.744339 5316.0 72.081078 55045.0 72.946449 3648.0 74.096863 26578.0 91.054382 2896271.0 100.112106 1170940.0 117.138603 953928.0 143.117722 37239.0 192.570023 3567.0 199.572556 3907.0 215.082077 6229.0 230.068344 33177.0 243.076141 64828.0 277.096588 23146.0 278.080017 52045.0 296.091156 79907.0 319.639191 5533.0 321.122925 5443090.0 322.61734 4333.0 338.043243 4511.0 384.265594 3744.0 392.195953 19667.0 394.212067 11402481.0 396.245392 18035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104213 PEPMASS=386.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CO)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3 INCHIAUX=FRSRMZNTUGSNRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104213 SCANS=1779 62.71743 4633.0 75.044197 7574.0 80.190872 6390.0 87.158211 5203.0 88.420937 4788.0 94.253502 8521.0 94.258789 5901.0 104.270729 5730.0 111.50724 5436.0 187.114395 5921.0 223.111984 6371.0 233.095718 10977.0 235.072952 18652.0 236.08197 7273.0 237.091202 36147.0 239.104797 10883.0 248.083054 20573.0 248.117798 5923.0 249.090256 27207.0 250.097565 38132.0 251.106003 146240.0 252.11293 11474.0 261.089691 12419.0 262.098236 34004.0 263.105957 135697.0 264.113495 56349.0 265.085785 28516.0 265.121674 70556.0 266.092987 10543.0 266.128723 6150.0 267.101868 91258.0 275.105377 22292.0 276.113678 43715.0 277.084839 37221.0 277.121368 31137.0 278.092712 57024.0 278.127045 21848.0 279.101013 937237.0 280.10849 90317.0 281.081726 11595.0 281.11618 54544.0 282.12442 402865.0 290.120087 70892.0 291.100616 425954.0 292.106903 184548.0 293.116425 441620.0 294.124298 2843427.0 295.096405 812073.0 295.132172 127927.0 296.103058 85428.0 296.139709 27007.0 297.112946 48888.0 298.119415 32869.0 304.129883 28956.0 305.141418 440252.0 306.043915 7528.0 306.055023 9772.0 306.124023 1876442.0 307.095428 514845.0 307.132111 130037.0 308.139923 1945432.0 309.110718 211262.0 309.148102 145558.0 310.119141 3160848.0 311.127319 51251.0 312.135529 55345.0 313.142303 45583.0 320.127838 100978.0 321.136108 174674.0 322.117706 775569.0 323.124878 22359.0 324.134735 362092.0 325.1427 8134070.0 327.157349 25483.0 334.143066 47538.0 336.158997 563825.0 337.141602 2535234.0 338.137543 265718.0 339.158325 707165.0 350.137939 11269.0 351.155334 22234.0 352.153625 170301.0 353.161011 245273.0 355.153351 43279.0 356.184906 86844.0 366.168732 23366.0 366.365265 10980.0 368.184937 20450800.0 370.017578 7441.0 371.172089 31508.0 384.239868 7996.0 386.195251 18705376.0 388.164978 7337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104214 PEPMASS=368.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CO)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3 INCHIAUX=FRSRMZNTUGSNRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104214 SCANS=1780 75.044296 6611.0 82.392464 5146.0 104.276283 5906.0 105.672722 5672.0 147.566879 5222.0 250.09613 6086.0 251.10614 52941.0 261.089966 8060.0 262.095947 8023.0 263.105408 57219.0 264.112701 33616.0 265.089569 8134.0 265.121704 30568.0 267.101807 21326.0 268.105957 5800.0 276.112152 7466.0 277.085999 16509.0 277.11734 6574.0 278.089905 10325.0 278.126221 10798.0 279.101166 375425.0 280.108978 37586.0 281.07962 7019.0 281.117279 9322.0 282.124512 130819.0 290.11731 38426.0 291.099854 164686.0 292.105988 68548.0 293.115875 161434.0 293.175171 5358.0 294.124298 1322916.0 295.096497 336566.0 295.131409 54797.0 296.106262 40984.0 296.136597 7794.0 297.112152 23811.0 304.134308 15133.0 305.141205 274720.0 306.123993 894625.0 307.09494 227652.0 307.132324 66773.0 308.139862 871012.0 308.171082 12086.0 308.181702 6949.0 309.110626 89808.0 309.147858 77058.0 310.11908 1493112.0 311.128143 35484.0 312.136169 22836.0 320.13089 57410.0 321.136108 126292.0 322.116394 369533.0 323.126709 10002.0 324.134521 147545.0 325.1427 3833653.0 334.14035 31235.0 336.158905 394777.0 337.141296 1236845.0 338.137512 176242.0 339.158112 327567.0 339.205505 9468.0 350.140198 6967.0 351.155823 18374.0 352.153564 131098.0 353.160645 183010.0 366.167542 29678.0 366.363525 24532.0 368.184967 22930598.0 370.018463 22317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104215 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-3',4'-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 INCHIAUX=BXLAVJWSFYZDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104215 SCANS=1781 53.96841 3179.0 60.385029 2757.0 82.387451 3780.0 92.371429 2691.0 105.0336 35647.0 107.049294 48701.0 113.180817 2805.0 113.211182 3243.0 121.028442 81168.0 133.029068 20751.0 137.059875 153008.0 138.067459 34405.0 149.023438 7058.0 162.030441 22576.0 163.03804 5939.0 165.054504 33318.0 177.018509 14727.0 210.067734 5090.0 211.075134 7314.0 237.05455 23619.0 238.061981 45234.0 239.069962 60161.0 240.078125 5294.0 241.049805 3799.0 243.102066 24890.0 249.053391 4424.0 253.049316 6073.0 255.064896 116785.0 256.072845 15713.0 263.985687 3385.0 265.049194 33570.0 266.057281 121740.0 266.942871 3180.0 267.065399 86264.0 268.072266 26049.0 269.04483 31924.0 270.051788 21572.0 270.08667 6778.0 283.059906 445668.0 284.030762 3576.0 284.067474 201339.0 299.091003 6324054.0 300.426941 3989.0 301.056549 3991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104216 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-3',4'-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 INCHIAUX=BXLAVJWSFYZDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104216 SCANS=1782 54.537552 2817.0 61.514339 2737.0 71.224823 3562.0 73.95269 4889.0 74.856293 3194.0 75.147537 3536.0 79.453453 3603.0 82.398628 3897.0 92.377548 3013.0 105.033447 41898.0 107.048973 70476.0 121.028267 120246.0 123.044212 3966.0 133.028412 25013.0 135.043533 7025.0 137.059677 181148.0 138.06752 50086.0 146.036133 5249.0 149.023743 20315.0 151.040115 3864.0 162.031082 44491.0 163.038849 20923.0 165.054672 48414.0 177.018158 19537.0 183.081268 3746.0 196.051315 3469.0 200.837082 3574.0 210.068039 5587.0 211.074432 7946.0 237.053192 30873.0 238.06189 76918.0 239.069931 85169.0 240.077499 21257.0 241.047165 4555.0 243.10199 23691.0 249.055176 4025.0 251.850998 4157.0 252.041534 4591.0 253.048904 19455.0 255.064468 185060.0 256.072632 18057.0 265.049347 61216.0 266.057037 200228.0 267.064789 135834.0 268.071594 38497.0 269.044708 48582.0 270.051453 39840.0 270.084442 6995.0 281.043121 7215.0 283.05957 707283.0 284.067352 290841.0 284.103577 7206.0 299.090851 10414727.0 300.426422 3965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104217 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-3',4'-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 INCHIAUX=BXLAVJWSFYZDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104217 SCANS=1783 51.636711 3181.0 54.276718 2720.0 54.342831 2394.0 59.799999 2907.0 73.192627 2880.0 92.371422 2550.0 97.796059 2930.0 105.257057 3861.0 118.641563 3413.0 209.413422 3784.0 209.434097 6243.0 220.618454 3592.0 254.158493 3002.0 306.050537 12588.0 321.07309 6488144.0 339.082642 34547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104218 PEPMASS=360.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-(benzo[d]benzo[3,4-b]furan-3-ylamino)propan -1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H17NO4/c24-18(14-5-8-20-22(11-14)26-13-25-20)9-10-23-15-6-7-17-16-3-1-2-4-19(16)27-21(17)12-15/h1-8,11-12,23H,9-10,13H2 INCHIAUX=YTLAPZFYPTVKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104218 SCANS=1784 61.806641 3031.0 73.965782 4456.0 74.314461 2852.0 91.054039 6115.0 104.303841 3738.0 105.669907 3381.0 109.642319 3913.0 139.055176 16385.0 163.038834 34273.0 164.042862 37275.0 165.054306 171297.0 168.056564 65710.0 168.316315 3858.0 169.064713 29177.0 182.058823 4570.0 195.067535 21172.0 195.367386 6128.0 196.075409 12205828.0 196.787689 5507.0 197.079117 32958.0 237.102661 5602.0 301.100891 28714.0 342.162994 17459.0 360.121643 487074.0 360.172699 47470.0 360.360138 57829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104219 PEPMASS=359.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-(benzo[d]benzo[3,4-b]furan-3-ylamino)propan -1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H17NO4/c24-18(14-5-8-20-22(11-14)26-13-25-20)9-10-23-15-6-7-17-16-3-1-2-4-19(16)27-21(17)12-15/h1-8,11-12,23H,9-10,13H2 INCHIAUX=YTLAPZFYPTVKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104219 SCANS=1785 58.838089 2463.0 102.799393 3188.0 104.296066 3068.0 106.117027 2313.0 117.7752 2784.0 149.023026 42457.0 150.027039 12056.0 163.038727 309335.0 164.046387 141588.0 170.227432 2616.0 177.053116 2833.0 182.055695 5242.0 183.06662 33369.0 185.410416 2755.0 195.067642 180102.0 196.075455 446419.0 209.083084 21918.0 209.713699 4200.0 210.090744 6201.0 300.097168 204767.0 303.208344 4013.0 340.096802 17468.0 341.160126 77916.0 359.113892 1079126.0 359.169586 239797.0 421.328766 3066.0 424.808899 2765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104220 PEPMASS=474.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1,3,5-trihydro-4-imidaz olino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C27H31N5O3/c1-29-23-22(24(34)30(2)26(29)35)32-15-21(27-11-16-8-17(12-27)10-18(9-16)13-27)31(25(32)28-23)14-20(33)19-6-4-3-5-7-19/h3-7,15-18,20,33H,8-14H2,1-2H3 INCHIAUX=UWUXGLFIXCWUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104220 SCANS=1786 57.249279 2830.0 70.204788 3453.0 73.947372 4736.0 79.054108 7941.0 91.053993 17973.0 93.06955 14110.0 103.053673 4380.0 104.276657 3647.0 105.069862 249793.0 107.084763 7024.0 109.324631 3715.0 135.116898 65843.0 136.201752 3364.0 157.099442 4859.0 215.412842 3556.0 260.113739 13455.0 312.1698 5619.0 322.127014 3864.0 324.147522 3595.0 327.18045 14860.0 336.145142 33742.0 352.175842 75128.0 354.191193 22292.0 371.223267 63892.0 399.217468 296620.0 417.225861 3904.0 456.238708 2957731.0 458.759827 4668.0 474.249359 4857059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104221 PEPMASS=518.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1,3,5-trihydro-4-imidaz olino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C27H31N5O3/c1-29-23-22(24(34)30(2)26(29)35)32-15-21(27-11-16-8-17(12-27)10-18(9-16)13-27)31(25(32)28-23)14-20(33)19-6-4-3-5-7-19/h3-7,15-18,20,33H,8-14H2,1-2H3 INCHIAUX=UWUXGLFIXCWUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104221 SCANS=1787 77.297112 2449.0 91.662437 3489.0 92.390327 2407.0 104.296463 3443.0 204.182571 2675.0 280.722382 2728.0 517.985474 10683.0 518.241333 166138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104222 PEPMASS=508.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1,3,5-trihydro-4-imidaz olino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C27H31N5O3/c1-29-23-22(24(34)30(2)26(29)35)32-15-21(27-11-16-8-17(12-27)10-18(9-16)13-27)31(25(32)28-23)14-20(33)19-6-4-3-5-7-19/h3-7,15-18,20,33H,8-14H2,1-2H3 INCHIAUX=UWUXGLFIXCWUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104222 SCANS=1788 70.905647 2156.0 73.957474 2500.0 74.222198 2210.0 77.135132 2352.0 92.3853 3958.0 104.295723 2840.0 130.012085 2743.0 133.377075 2427.0 151.522324 3170.0 173.75946 2631.0 174.956146 6005.0 239.124161 2577.0 247.921173 2843.0 304.916046 10548.0 467.980835 3209.0 487.980499 4538.0 504.409546 2529.0 507.980164 23952.0 508.212158 101634.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104223 PEPMASS=456.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1,3,5-trihydro-4-imidaz olino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C27H31N5O3/c1-29-23-22(24(34)30(2)26(29)35)32-15-21(27-11-16-8-17(12-27)10-18(9-16)13-27)31(25(32)28-23)14-20(33)19-6-4-3-5-7-19/h3-7,15-18,20,33H,8-14H2,1-2H3 INCHIAUX=UWUXGLFIXCWUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104223 SCANS=1789 55.59119 4204.0 57.610821 4701.0 67.054527 19070.0 71.359306 4116.0 72.765991 4554.0 79.054451 114420.0 81.069687 7087.0 91.054367 100850.0 92.367691 7597.0 93.07003 81885.0 103.054382 27593.0 105.069847 1868410.0 107.085403 70200.0 113.479889 4611.0 117.069969 7081.0 117.098846 4109.0 119.085548 20850.0 129.069748 6189.0 131.0849 7918.0 133.101578 25553.0 135.116669 304628.0 157.100677 36534.0 159.071335 5325.0 196.083878 7130.0 220.084763 5056.0 227.153763 31042.0 232.08432 34515.0 237.164749 5876.0 258.100098 8876.0 260.112518 48153.0 267.158203 6714.0 270.160156 9890.0 295.118805 10471.0 295.155884 20866.0 296.113983 11483.0 298.128113 11085.0 300.146484 9646.0 310.129883 8644.0 312.170868 97515.0 322.12912 32398.0 324.146149 47688.0 327.180267 108630.0 330.197205 11220.0 336.144592 203978.0 338.161224 7331.0 350.162048 47749.0 351.167358 11118.0 352.175812 340555.0 356.206421 9531.0 362.159821 32348.0 364.173035 38324.0 365.185059 6501.0 371.22226 601572.0 376.176178 23396.0 378.191193 9084.0 384.191193 35806.0 399.217224 1975849.0 400.174683 24194.0 414.190887 7086.0 428.209961 7322.0 441.214111 33401.0 453.713928 48463.0 455.232025 19138.0 456.238617 31832922.0 458.786713 47219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104224 PEPMASS=228.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flindersine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C=Cc2c(O)nc3ccccc3c2O1 INCHI=InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) INCHIAUX=PXNMNABLQWUMCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104224 SCANS=1790 57.029171 28736.0 67.054626 10446.0 73.979874 4854.0 81.069656 12477.0 97.266258 6573.0 109.064301 42690.0 120.044449 15624.0 132.043549 52038.0 146.022797 14789.0 146.059875 75390.0 148.038544 43045.0 158.035614 7173.0 158.059784 272753.0 158.095169 7444.0 162.053406 49997.0 167.072479 10095.0 172.074783 63617.0 172.111923 49344.0 174.054733 831851.0 182.095581 88875.0 184.072632 7387.0 184.112 37543.0 186.054672 2255167.0 186.090897 722828.0 200.070435 68989.0 200.106522 477756.0 208.037872 38235.0 210.090942 1191363.0 212.071243 40714.0 213.078217 168537.0 227.095505 14561.0 227.21492 65106.0 228.101456 47435936.0 228.993454 68084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104225 PEPMASS=250.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flindersine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C=Cc2c(O)nc3ccccc3c2O1 INCHI=InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) INCHIAUX=PXNMNABLQWUMCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104225 SCANS=1791 71.608688 2766.0 74.092911 2750.0 79.574959 2623.0 82.433693 2862.0 92.418259 3385.0 93.608391 2504.0 134.032089 3029.0 158.039459 2827.0 185.927917 12962.0 203.93811 30486.0 208.943436 42066.0 224.927185 2577.0 226.925095 8319.0 226.953537 70640.0 250.083481 2874604.0 250.178162 43899.0 268.093964 70671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104226 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3'-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-7-5-6-11(10-12)16-17(20-2)15(18)13-8-3-4-9-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AUAXNNILRNCQAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104226 SCANS=1792 50.577438 15245.0 54.385571 14773.0 64.887863 15174.0 74.152206 17219.0 79.111847 14471.0 105.033447 23703.0 107.048866 31413.0 119.049187 21789.0 121.028381 265857.0 121.064789 58342.0 122.072807 13702.0 133.028442 57259.0 135.043991 131527.0 146.03447 18376.0 147.043686 30565.0 148.051651 64698.0 174.031052 21524.0 175.205658 15719.0 181.064362 17001.0 195.08017 29671.0 227.104858 21579.0 237.054428 1177335.0 239.070084 335135.0 240.077271 234333.0 251.069489 114742.0 253.049103 167742.0 255.092789 17133.0 267.065002 4814033.0 268.072815 10033951.0 270.052032 393024.0 282.085419 119666.0 283.096252 56577736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104227 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3'-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-7-5-6-11(10-12)16-17(20-2)15(18)13-8-3-4-9-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AUAXNNILRNCQAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104227 SCANS=1793 50.61697 2897.0 57.66452 2700.0 61.99979 2632.0 76.317513 2904.0 81.069893 3768.0 95.085213 3334.0 104.273308 3589.0 121.02813 30616.0 121.064377 6951.0 129.987885 3317.0 133.028122 4686.0 135.04422 18658.0 147.043915 4552.0 148.052261 3728.0 164.212982 4083.0 206.117981 3007.0 209.80603 3789.0 224.081604 3381.0 225.054276 3693.0 227.106812 4418.0 237.053879 149460.0 239.069626 45563.0 240.077637 32986.0 251.068115 10530.0 253.048889 21073.0 255.100113 6831.0 267.064819 587331.0 268.072571 1289342.0 270.052338 47030.0 272.552399 3584.0 281.871094 3842.0 282.086426 16164.0 283.0961 6944325.0 284.328156 3947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104228 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3'-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-7-5-6-11(10-12)16-17(20-2)15(18)13-8-3-4-9-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AUAXNNILRNCQAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104228 SCANS=1794 66.684174 3328.0 85.72728 3354.0 87.907913 3310.0 104.269333 4940.0 106.249863 3562.0 108.635231 4086.0 121.867371 3605.0 136.19278 4130.0 157.956329 4200.0 162.472992 3923.0 199.052536 5728.0 222.733871 4218.0 271.391785 3974.0 290.053711 63785.0 304.066956 19245.0 305.077942 7270431.0 323.088989 92549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104229 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3'-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-7-5-6-11(10-12)16-17(20-2)15(18)13-8-3-4-9-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AUAXNNILRNCQAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104229 SCANS=1795 57.449268 2835.0 58.065418 12987.0 65.870903 2196.0 73.938271 2837.0 90.976921 19365.0 91.05423 39020.0 92.05761 16677.0 92.365517 3522.0 100.285561 2569.0 104.273376 2819.0 118.367416 2387.0 142.959641 2593.0 145.026016 2525.0 169.581467 2943.0 212.236938 13151.0 213.240585 26814.0 281.919708 2983.0 290.054718 21762.0 305.07782 2635360.0 305.161865 63375.0 305.208954 38246.0 305.241486 21045.0 305.302673 366501.0 323.087738 25344.0 346.104156 60610.0 398.106049 2844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104230 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=COCYGNDCWFKTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104230 SCANS=1796 61.026501 3073.0 69.033562 4437.0 92.361633 4101.0 98.983658 2889.0 103.054024 6251.0 105.033493 68868.0 106.244041 2825.0 107.012573 13610.0 125.022919 5697.0 129.033615 44041.0 135.007156 3480.0 147.044617 3270.0 153.018127 51477.0 153.069672 5306.0 163.055496 3695.0 165.069305 6611.0 181.065292 22060.0 187.03978 4149.0 199.074997 26840.0 208.943039 3608.0 209.059555 37751.0 213.054123 16599.0 213.92189 6029.0 227.069733 58121.0 237.053833 6085.0 254.014633 14959.0 254.05748 4285.0 255.064865 11473335.0 256.120789 13352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104231 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=COCYGNDCWFKTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104231 SCANS=1797 51.023392 3606.0 60.14098 3077.0 71.398758 3058.0 85.110687 3617.0 101.039833 5104.0 107.013779 20429.0 123.009079 21483.0 127.055801 7946.0 141.070816 6808.0 145.029922 3613.0 151.00351 78536.0 152.063919 5461.0 153.07103 79864.0 160.709229 4080.0 165.072006 5009.0 169.015442 27577.0 169.065872 72730.0 171.082397 28884.0 180.057419 27139.0 181.065887 105825.0 187.076126 23227.0 196.05397 4809.0 197.061005 152922.0 199.075485 7814.0 207.043732 5824.0 208.053513 54120.0 209.06102 299315.0 216.922867 5319.0 224.046631 16165.0 225.055771 286947.0 234.931625 5204.0 236.045914 7485.0 251.997513 9534.0 252.044052 54654.0 253.050873 16730439.0 254.109207 9488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104232 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8-Dihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=COCYGNDCWFKTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104232 SCANS=1798 52.59687 3053.0 52.983528 2673.0 55.16367 2869.0 67.791733 2934.0 82.406448 2917.0 92.385811 3819.0 144.295609 2995.0 169.065628 3940.0 170.562363 3418.0 181.065948 4435.0 197.060333 5332.0 209.061325 16972.0 213.416626 4494.0 225.056 13351.0 253.050903 3686796.0 460.634644 3306.0 489.249359 3107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104233 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=COCYGNDCWFKTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104233 SCANS=1799 51.61813 1983.0 52.994209 2001.0 56.698502 2243.0 73.942543 2991.0 79.880402 2417.0 92.366142 3506.0 92.658768 2199.0 135.410889 2148.0 277.046844 469933.0 277.140961 22200.0 294.915527 2310.0 295.058441 21137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104234 PEPMASS=149.605 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclopentyl(2-piperazinylquinazolin-4-yl)amine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(=NC3CCCC3)[nH]c(N3CCNCC3)nc2c1 INCHI=InChI=1S/C17H23N5/c1-2-6-13(5-1)19-16-14-7-3-4-8-15(14)20-17(21-16)22-11-9-18-10-12-22/h3-4,7-8,13,18H,1-2,5-6,9-12H2,(H,19,20,21) INCHIAUX=YQVFBKKVFKIWQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104234 SCANS=1800 53.002739 17021.0 63.539139 2538.0 67.054588 35472.0 67.935402 4456.0 69.07032 2013374.0 69.803337 2775.0 70.065567 128660.0 70.073532 70282.0 72.937721 5646.0 87.091614 22302.0 90.903473 12241.0 94.052643 28414.0 99.003563 17020.0 107.060417 257992.0 107.562073 27402.0 113.963913 17880.0 115.573723 2046359.0 116.075394 180396.0 122.019287 51647.0 122.968964 5610.0 124.578957 66830.0 131.930069 13953.0 132.003494 20560.0 136.086792 25191.0 140.951797 5605.0 144.055038 7005.0 149.023087 3583.0 149.604965 383713.0 149.940781 23481.0 149.978851 3208.0 150.014206 77603.0 150.026642 6281.0 150.106277 46969.0 158.610413 13950.0 161.082138 401032.0 162.066177 11639.0 162.085831 22870.0 170.118378 4485.0 173.082703 5402.0 182.347397 2686.0 185.082382 38316.0 187.097794 1781350.0 188.101135 117390.0 213.11348 175950.0 214.116516 20674.0 228.125153 3613.0 230.139908 1822046.0 231.143082 168608.0 235.31192 4116.0 255.160965 20114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104235 PEPMASS=298.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclopentyl(2-piperazinylquinazolin-4-yl)amine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(=NC3CCCC3)[nH]c(N3CCNCC3)nc2c1 INCHI=InChI=1S/C17H23N5/c1-2-6-13(5-1)19-16-14-7-3-4-8-15(14)20-17(21-16)22-11-9-18-10-12-22/h3-4,7-8,13,18H,1-2,5-6,9-12H2,(H,19,20,21) INCHIAUX=YQVFBKKVFKIWQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104235 SCANS=1801 54.968948 3324.0 70.065559 122744.0 76.408546 3234.0 82.398804 4160.0 83.886574 3456.0 99.009804 4035.0 104.287407 3873.0 116.281319 3154.0 118.936813 3658.0 161.082153 127660.0 185.082062 25948.0 187.097717 645620.0 213.112534 27321.0 229.144699 645724.0 230.14003 89909.0 241.144867 17180.0 247.182297 3467.0 253.144501 8088.0 255.160217 1037278.0 281.177948 33185.0 296.188477 5817.0 296.863861 5609.0 297.193817 7440.0 298.202332 15040619.0 299.547333 6290.0 300.062439 8124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104236 PEPMASS=414.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin- 4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3 INCHIAUX=HDTWBHIJSVWEBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104236 SCANS=1802 57.960678 16940.0 70.790253 15933.0 72.0811 118874.0 75.581169 17353.0 82.392021 17497.0 84.603027 15764.0 86.096527 34351.0 93.75489 41951.0 93.761902 37375.0 100.112007 2320384.0 105.033043 90506.0 105.069107 18648.0 106.065033 24895.0 106.720703 17350.0 117.057098 63719.0 118.064507 67720.0 118.646812 19661.0 120.035187 18774.0 120.044319 472559.0 121.05188 24486.0 128.015976 16605.0 129.044586 315247.0 130.02861 848824.0 130.064972 73649.0 132.044174 583103.0 132.08078 36459.0 133.075974 253350.0 134.083054 18505.0 137.059296 34898.0 147.055359 200429.0 148.075363 144381.0 150.054443 99230.0 154.062134 560306.0 163.086639 142605.0 165.054382 31835.0 166.384766 18026.0 167.070496 36320.0 169.085464 792060.0 173.070847 855238.0 175.08577 42335.0 179.033005 17375.0 179.058014 26401.0 181.085693 2964651.0 194.081558 25150.0 195.065002 67506.0 198.090118 25114.0 207.100372 71009.0 210.110428 22104.0 212.326172 22319.0 224.070465 83197.0 226.084122 20287.0 235.085205 19315.0 236.06955 37269.0 236.094666 38736.0 237.077484 72689.0 238.085007 113909.0 240.064926 34042.0 249.101776 28440.0 250.086792 53295.0 251.082245 207988.0 252.063934 141431.0 252.15979 32569.0 253.097809 32929.0 254.080505 193300.0 255.088623 81895.0 263.086304 22677.0 264.061676 29527.0 264.095581 79668.0 265.072174 110956.0 265.095459 41380.0 266.080353 75316.0 267.075928 243158.0 267.110718 37975.0 268.059082 140097.0 268.095734 127658.0 269.104401 684716.0 270.077179 26146.0 270.112885 41586.0 277.095703 26064.0 279.078735 56031.0 279.111694 464507.0 280.120819 1590643.0 281.093231 241271.0 282.100098 640643.0 282.13504 80641.0 283.082581 181637.0 283.116943 69159.0 293.091736 67837.0 294.107788 88001.0 295.107025 970803.0 295.199982 200729.0 296.115723 118434.0 297.092468 101407.0 297.12262 3207502.0 298.106659 8724204.0 307.107086 480861.0 308.113159 167525.0 309.121979 63519.0 310.130157 108952.0 311.101105 500530.0 311.138672 406474.0 313.119446 87153.0 325.117676 1585333.0 326.124908 333252.0 339.511414 81883.0 340.137878 113153.0 341.148895 68328992.0 342.796082 65303.0 399.216309 112592.0 412.048981 90051.0 413.228577 23534.0 414.237701 80523912.0 416.444946 95188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104237 PEPMASS=413.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin- 4-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3 INCHIAUX=HDTWBHIJSVWEBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104237 SCANS=1803 68.339371 2678.0 73.949516 2443.0 74.265213 2631.0 81.191879 2493.0 83.940826 2616.0 85.389671 2427.0 86.096527 14630.0 89.016197 2859.0 93.486938 2859.0 97.17424 2515.0 100.112061 71894.0 101.115089 22463.0 103.683006 3003.0 118.648048 2852.0 127.360703 3359.0 173.070663 13335.0 176.947769 2857.0 206.803177 2884.0 246.160751 31510.0 293.09137 5323.0 294.096558 23290.0 294.128448 2561.0 298.108124 5115.0 299.111145 3413.0 307.102356 5132.0 309.086395 3251.0 310.089142 6204.0 313.117676 16947.0 324.106079 11829.0 339.133392 221548.0 340.136688 996777.0 341.150421 42537.0 342.152557 27908.0 413.225433 1186795.0 414.23877 56897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104238 PEPMASS=458.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin- 4-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3 INCHIAUX=HDTWBHIJSVWEBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104238 SCANS=1804 82.410606 3030.0 145.040939 27791.0 185.428711 2454.0 272.682007 2519.0 359.943329 2674.0 390.115021 4174.0 412.223846 30911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104239 PEPMASS=448.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin- 4-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3 INCHIAUX=HDTWBHIJSVWEBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104239 SCANS=1805 53.967941 2177.0 82.401108 2771.0 86.059601 2312.0 104.470573 2540.0 113.67878 2689.0 123.568222 2887.0 208.22113 11479.0 215.840897 2696.0 261.894073 2550.0 303.23349 5473.0 311.851135 3215.0 371.975647 2540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104240 PEPMASS=347.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl )prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(-c2ccccc2)c(C)c1C=CC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C21H18N2O3/c1-14-18(15(2)23(22-14)17-6-4-3-5-7-17)9-10-19(24)16-8-11-20-21(12-16)26-13-25-20/h3-12H,13H2,1-2H3/b10-9+ INCHIAUX=TZUMHGNAWOBUHF-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104240 SCANS=1806 51.4757 95605.0 55.810261 87224.0 58.89204 84819.0 65.039146 119653.0 68.997543 200477.0 95.012917 165731.0 118.065247 2294104.0 118.655518 114275.0 121.028664 112897.0 129.069885 133789.0 131.072021 81304.0 147.042831 128641.0 149.023499 39469716.0 156.081131 450271.0 157.088989 120997.0 159.044067 442509.0 161.256287 109041.0 173.107468 1153332.0 175.038895 1398910.0 180.080688 134801.0 182.08342 757826.0 183.091904 985218.0 184.075836 483531.0 195.090851 96304.0 196.099045 121155.0 197.107407 8687099.0 198.116531 138532.0 215.070694 342175.0 219.52652 100160.0 225.102356 39701532.0 275.115753 98555.0 289.133789 205115.0 299.117584 179305.0 305.128296 420270.0 317.127045 426847.0 319.143494 584133.0 329.085083 138978.0 329.12854 2778515.0 346.134308 154827.0 347.139038 393280448.0 348.838959 131441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104241 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavanone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 INCHIAUX=KZKWCKFDCPVDFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104241 SCANS=1807 65.113747 2114.0 79.355103 2035.0 93.028122 4518.0 93.034538 115863.0 102.956917 40377.0 104.285873 3187.0 112.985542 3140.0 117.034882 10022.0 119.050293 669986.0 121.029297 3292.0 129.990616 2723.0 133.029602 14872.0 136.207413 2577.0 145.029465 4557.0 183.912247 3432.0 195.081787 25742.0 223.95549 2363.0 238.063248 2589.0 238.871307 7796.0 239.071564 524473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104242 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 INCHIAUX=KZKWCKFDCPVDFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104242 SCANS=1808 60.521389 2493.0 61.80064 2468.0 65.038567 2948.0 66.509903 2471.0 84.959969 303532.0 92.360863 2449.0 102.970207 38923.0 114.824997 2524.0 121.028526 1175646.0 125.986771 3983.0 134.979767 3023.0 147.044418 25193.0 162.973694 358525.0 180.984283 929606.0 181.046402 10312.0 195.082336 3306.0 198.994766 111585.0 199.075592 54730.0 200.161652 2365.0 204.000458 80519.0 218.00885 2549.0 222.011703 4294.0 223.031296 11591.0 223.075226 60851.0 240.988068 15851.0 241.086685 184730.0 241.177078 12912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104243 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 INCHIAUX=KZKWCKFDCPVDFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104243 SCANS=1809 65.039093 14515.0 73.945297 3596.0 84.959793 132735.0 91.125351 2848.0 93.033791 3841.0 98.412437 3072.0 100.773247 3203.0 102.970222 14555.0 103.053818 4027.0 119.049316 4373.0 120.683929 3547.0 121.028328 5561753.0 121.374367 3985.0 125.986526 4381.0 135.136307 3242.0 139.038544 4903.0 141.011612 3076.0 147.0439 41411.0 162.97345 217717.0 180.984009 365218.0 181.046799 5865.0 181.06459 5570.0 195.078506 3265.0 198.994843 33881.0 199.075165 264140.0 203.999817 38170.0 223.075119 287191.0 226.062439 4405.0 241.085663 466387.0 241.17807 6305.0 241.235001 4046.0 324.346313 3115.0 327.091309 3038.0 450.958221 2777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104244 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavanone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 INCHIAUX=KZKWCKFDCPVDFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104244 SCANS=1810 54.629631 2216.0 66.740593 2706.0 67.470551 2685.0 82.396149 3168.0 87.655937 2268.0 93.0345 454401.0 102.956833 61464.0 104.283501 3372.0 117.034668 34105.0 118.651779 2786.0 119.050339 1108149.0 121.02935 15767.0 133.029602 64241.0 145.029556 40077.0 183.913254 2905.0 195.081894 27411.0 195.885239 2788.0 212.918411 2685.0 223.028793 5699.0 238.870468 4308.0 239.071518 939695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104245 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavanone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 INCHIAUX=KZKWCKFDCPVDFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104245 SCANS=1811 56.810349 3264.0 56.965099 14185.0 62.108421 2483.0 66.996361 2334.0 92.375763 2805.0 92.985893 4184.0 94.0411 4199.0 96.416222 2545.0 106.079147 2747.0 111.009377 12991.0 111.511383 11822.0 116.002853 2462.0 120.01487 18264.0 120.516472 13083.0 122.517288 21993.0 123.019447 27032.0 131.522781 16514.0 132.02478 18596.0 140.960114 4281.0 152.061691 4120.0 153.071213 2843.0 158.53186 4900.0 158.969955 39702.0 165.070541 4758.0 167.086029 18955.0 167.53743 3288.0 176.980423 341824.0 179.045349 5715.0 181.985703 44164.0 194.990753 46786.0 195.079941 39244.0 199.996338 627066.0 218.007797 4627.0 222.062988 50660.0 222.214584 3402.0 223.075104 4074963.0 223.939362 3641.0 224.078644 12902.0 225.042542 206905.0 227.021484 21936.0 242.043442 3517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104246 PEPMASS=461.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-17-11-12-25(33-2)19(15-17)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3 INCHIAUX=FCXMYSOIAGWBFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104246 SCANS=1812 52.674099 2802.0 57.10743 2985.0 66.752083 3696.0 82.410652 3716.0 104.301392 3580.0 116.131683 3188.0 133.075821 22895.0 136.231659 4067.0 157.075867 88336.0 165.010422 35309.0 183.092575 6548.0 185.070724 281242.0 195.753204 3877.0 198.078278 3978.0 211.085403 28498.0 219.091873 5825.0 255.06778 5699.0 281.083923 13424.0 287.083435 16592.0 287.117065 15477.0 297.079712 38351.0 322.081055 4635.0 323.093964 7228963.0 324.097321 4743.0 324.60556 3925.0 328.979675 6709.0 429.13913 5748.0 461.161865 2528380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104247 PEPMASS=459.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-17-11-12-25(33-2)19(15-17)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3 INCHIAUX=FCXMYSOIAGWBFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104247 SCANS=1813 66.01976 2666.0 70.366188 2426.0 73.976822 3558.0 83.091362 2749.0 112.985123 4487.0 116.69014 2943.0 117.045601 3847.0 131.061172 57192.0 143.060959 4939.0 145.040375 30927.0 163.050949 10433.0 174.95694 4089.0 182.620361 2727.0 193.07666 20563.0 269.110565 3015.0 282.080139 10019.0 290.984344 3433.0 297.103851 14867.0 299.082794 29453.0 304.987305 4255.0 308.072479 4479.0 314.105682 84485.0 315.113647 55566.0 321.079041 6560.0 322.885986 5604.0 329.129242 86310.0 332.978516 3730.0 352.980927 4801.0 354.979584 83613.0 374.986145 52031.0 375.112427 3789.0 393.07608 3265.0 394.088348 3407.0 394.992279 5497.0 409.113373 5303.0 415.017456 3710.0 418.976196 12218.0 425.861786 3018.0 427.123962 11768.0 428.706848 2652.0 438.979614 11175.0 441.137726 110852.0 458.99469 66488.0 459.148346 1455017.0 565.932129 2915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104248 PEPMASS=483.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-17-11-12-25(33-2)19(15-17)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3 INCHIAUX=FCXMYSOIAGWBFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104248 SCANS=1814 52.793789 2701.0 53.16708 3251.0 53.91312 2824.0 54.757751 2739.0 60.543991 2977.0 67.277023 3283.0 69.207329 3531.0 71.070099 3163.0 80.817558 2702.0 104.297043 3753.0 113.194382 3173.0 332.067688 13910.0 345.077301 17346.0 351.07486 22665.0 429.136444 19471.0 449.837891 3481.0 451.117706 23480.0 453.095062 4575.0 468.120575 15039.0 469.128632 18491.0 483.144196 4146069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104249 PEPMASS=495.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-17-11-12-25(33-2)19(15-17)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3 INCHIAUX=FCXMYSOIAGWBFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104249 SCANS=1815 66.764389 2411.0 67.638092 2498.0 72.009033 2514.0 93.560547 2341.0 104.315681 3122.0 131.061005 3850.0 314.105713 9789.0 315.112671 4518.0 329.128601 5203.0 412.334259 2662.0 441.13623 11347.0 445.327972 2903.0 456.239868 2741.0 459.148071 259019.0 494.986267 6191.0 495.125031 24964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104250 PEPMASS=296.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-hydroxy-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C18H17NO3/c1-2-22-13-8-9-16-14(11-13)17(20)15(18(21)19-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,19,20,21) INCHIAUX=WNWGQERJYTYVIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104250 SCANS=1816 50.208881 3235.0 53.741829 3467.0 55.018299 36319.0 57.880829 3503.0 63.15918 4236.0 64.026947 3362.0 65.128754 3335.0 82.393257 4571.0 87.057358 3447.0 91.054367 106660.0 92.375267 3876.0 99.471817 3527.0 108.044228 5256.0 134.059799 5003.0 136.039551 7376.0 136.07608 22206.0 136.204544 3984.0 143.657806 4388.0 144.043961 3937.0 148.040253 4066.0 162.05484 87665.0 164.070465 8502.0 172.037933 6525.0 189.041748 5064.0 190.049698 850650.0 190.084869 25720.0 202.048416 4189.0 217.245193 4635.0 218.081009 7940171.0 250.085846 25567.0 259.106842 16530.0 267.089935 16955.0 268.096313 41986.0 278.117889 7394.0 280.095703 4813.0 294.801788 6415.0 295.121063 14427.0 296.127716 15690826.0 297.460175 14410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104251 PEPMASS=294.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-hydroxy-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C18H17NO3/c1-2-22-13-8-9-16-14(11-13)17(20)15(18(21)19-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,19,20,21) INCHIAUX=WNWGQERJYTYVIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104251 SCANS=1817 51.863831 2625.0 66.689049 2519.0 67.188766 2876.0 69.082512 2840.0 69.245247 2503.0 74.845886 2451.0 82.397133 2595.0 92.374992 2596.0 155.09668 2640.0 167.114471 2814.0 168.28569 2780.0 209.889893 4181.0 221.084778 3344.0 221.745743 2830.0 237.079849 2891.0 264.06546 3115.0 265.074524 1927506.0 266.081848 16082.0 278.082977 5479.0 294.1138 3288964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104252 PEPMASS=318.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-hydroxy-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C18H17NO3/c1-2-22-13-8-9-16-14(11-13)17(20)15(18(21)19-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,19,20,21) INCHIAUX=WNWGQERJYTYVIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104252 SCANS=1818 56.529541 2400.0 65.899162 2366.0 66.738419 3458.0 73.952347 2295.0 82.394073 3096.0 82.4002 2335.0 84.117737 2407.0 93.51226 2261.0 104.281052 3515.0 107.373581 2336.0 136.206268 2229.0 157.961761 2645.0 161.906769 2605.0 318.109589 2130500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104253 PEPMASS=589.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-hydroxy-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C18H17NO3/c1-2-22-13-8-9-16-14(11-13)17(20)15(18(21)19-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,19,20,21) INCHIAUX=WNWGQERJYTYVIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104253 SCANS=1819 84.908302 3000.0 99.056587 2980.0 104.282471 3676.0 111.577301 2607.0 112.985313 19585.0 157.964203 3920.0 159.355774 3452.0 248.960678 11218.0 265.074402 201392.0 294.113617 673641.0 316.946777 6406.0 384.940491 3055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104254 PEPMASS=381.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,5-diphenyl(1,2,4-triazol-3-yl) 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCc2ccccc2C1 INCHI=InChI=1S/C24H20N4O/c29-24(27-16-15-18-9-7-8-12-20(18)17-27)22-25-23(19-10-3-1-4-11-19)28(26-22)21-13-5-2-6-14-21/h1-14H,15-17H2 INCHIAUX=WEJYNZVGAGTAKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104254 SCANS=1820 53.03899 6495.0 60.53595 3033.0 62.49868 3197.0 64.902786 3134.0 89.038628 23964.0 91.054207 4811.0 105.044388 7189.0 105.069778 4555.0 112.869858 3422.0 115.054123 44219.0 117.04464 55877.0 117.069763 405194.0 129.044479 4734.0 132.080673 100138.0 135.080109 5297.0 145.039734 28300.0 160.075668 7735.0 180.081406 14439.0 194.006439 3545.0 222.100891 12879.0 247.096863 3840.0 248.079742 44779.0 250.098877 4654.0 265.108337 48929.0 266.091888 2769694.0 277.108368 21830.0 363.15802 18171.0 379.250641 4348.0 380.156555 4449.0 381.170197 8104034.0 383.106506 6661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104255 PEPMASS=403.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,5-diphenyl(1,2,4-triazol-3-yl) 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCc2ccccc2C1 INCHI=InChI=1S/C24H20N4O/c29-24(27-16-15-18-9-7-8-12-20(18)17-27)22-25-23(19-10-3-1-4-11-19)28(26-22)21-13-5-2-6-14-21/h1-14H,15-17H2 INCHIAUX=WEJYNZVGAGTAKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104255 SCANS=1821 53.913799 3344.0 66.738327 3536.0 72.862137 2614.0 82.396179 3314.0 108.025597 3511.0 115.9832 3014.0 124.075012 15831.0 147.043686 4123.0 162.067093 35573.0 163.038162 5042.0 163.075974 5439.0 166.032532 3642.0 174.133087 3302.0 175.03746 6920.0 177.054092 5033.0 178.061707 27903.0 183.040085 5437.0 183.058594 139371.0 185.021103 3639.0 185.391647 3519.0 189.054306 21232.0 190.062256 212185.0 191.033798 48281.0 191.069855 19080.0 193.085617 172385.0 199.679321 3568.0 206.057404 75384.0 208.987808 12121.0 221.080551 2254664.0 223.086411 4190.0 284.26535 10790.0 303.19104 4751.0 392.851562 3525.0 402.146393 7149.0 403.152344 5969772.0 421.161896 4881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104256 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-methoxy(1,2,3,4-tetrahydroquinolyl) 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OC)c32)cc(OC)c1OC INCHI=InChI=1S/C20H23NO5/c1-23-15-9-5-7-13-8-6-10-21(18(13)15)20(22)14-11-16(24-2)19(26-4)17(12-14)25-3/h5,7,9,11-12H,6,8,10H2,1-4H3 INCHIAUX=XXZZQJYRNLZOEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104256 SCANS=1822 60.192799 2949.0 75.044128 3757.0 79.054314 25361.0 81.033623 3604.0 81.069962 12308.0 96.056961 5357.0 108.056732 3209.0 109.064796 22254.0 111.080307 6207.0 113.0233 17126.0 116.008049 3269.0 122.036079 13349.0 124.051537 21897.0 128.04657 22529.0 133.510818 2970.0 134.05983 13254.0 139.075363 79148.0 141.017838 20884.0 143.070114 4507.0 147.16684 3017.0 148.074905 5932.0 151.03952 3357.0 152.046494 74797.0 156.041489 46653.0 158.059418 3730.0 162.054901 56247.0 162.091354 94169.0 172.076172 3388.0 175.062805 20421.0 180.040176 4307.0 185.080536 14059.0 190.086136 542006.0 195.065155 5516389.0 196.069 4774.0 237.531845 2974.0 358.164398 1517692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104257 PEPMASS=380.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-methoxy(1,2,3,4-tetrahydroquinolyl) 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OC)c32)cc(OC)c1OC INCHI=InChI=1S/C20H23NO5/c1-23-15-9-5-7-13-8-6-10-21(18(13)15)20(22)14-11-16(24-2)19(26-4)17(12-14)25-3/h5,7,9,11-12H,6,8,10H2,1-4H3 INCHIAUX=XXZZQJYRNLZOEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104257 SCANS=1823 73.951523 3030.0 118.651253 3300.0 170.058182 3564.0 189.665405 2711.0 203.032501 5742.0 228.248627 3221.0 229.442184 2976.0 321.912445 3601.0 364.134338 3453.0 365.123077 5886.0 378.230652 4922.0 380.146423 6337310.0 398.155243 27630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104258 PEPMASS=314.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HELIOTRINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-SLTLEMIRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104258 SCANS=1824 53.2356 4690.0 57.03405 5536.0 57.502651 5261.0 59.049561 145336.0 61.0289 32657.0 65.039124 8141.0 67.042 23984.0 67.054558 28257.0 68.049881 12401.0 71.085762 49229.0 73.065117 9585.0 79.054619 10488.0 80.049454 79664.0 81.05732 11511.0 81.070213 30073.0 82.065277 454343.0 86.060272 25294.0 87.080399 8181.0 91.054283 24936.0 92.04953 7418.0 92.356049 7304.0 93.057472 5186.0 93.069939 27868.0 94.065132 1167614.0 95.072861 56601.0 96.044342 7838.0 96.08075 1619924.0 99.080406 8627.0 103.053833 9181.0 104.262848 6364.0 104.561363 5164.0 108.080544 113874.0 109.064911 37123.0 110.059837 130029.0 110.096298 22395.0 112.075737 12354.0 118.065193 12424.0 120.08065 1392687.0 121.088493 32755.0 131.106369 86724.0 136.075134 17702.0 138.091217 19368448.0 139.098969 221038.0 152.106491 83722.0 156.101715 4197693.0 240.121994 10037.0 282.170288 68884.0 295.954376 8037.0 296.183838 58866.0 314.195404 29058802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104259 PEPMASS=314.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HELIOTRINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-SLTLEMIRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104259 SCANS=1825 59.049648 61387.0 61.028801 17222.0 67.041771 5062.0 67.054512 14306.0 68.049919 5952.0 71.085663 30741.0 73.065002 5028.0 73.956253 4807.0 75.02729 3954.0 78.752037 3650.0 79.054443 5859.0 80.049667 35003.0 81.057693 6545.0 81.070007 5194.0 82.065376 193702.0 86.060226 5463.0 91.054092 7747.0 92.383331 6610.0 93.069992 20706.0 94.065178 558154.0 94.403976 3886.0 95.073029 26460.0 96.080803 800332.0 103.053841 9308.0 104.289787 4409.0 104.612953 3917.0 108.080658 54965.0 109.064728 20673.0 110.060127 63004.0 110.096123 8044.0 112.07579 9075.0 113.523354 4379.0 118.065323 15717.0 120.080688 713779.0 121.088364 7887.0 131.106842 41633.0 138.091278 9718814.0 138.511276 4782.0 139.099182 109648.0 152.106842 36569.0 156.101791 2035880.0 224.307434 4574.0 240.121994 6122.0 269.829468 5228.0 282.169373 27924.0 296.181274 30345.0 312.761841 7901.0 314.195435 15242651.0 315.63913 7336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104260 PEPMASS=336.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HELIOTRINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-SLTLEMIRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104260 SCANS=1826 52.656342 3375.0 69.540192 2754.0 76.855927 3320.0 82.065132 14478.0 92.350853 4430.0 94.065147 43639.0 96.080833 48114.0 97.006416 3317.0 110.060287 4649.0 118.626373 3677.0 120.080971 25824.0 123.041687 7166.0 136.075882 16518.0 138.091278 979242.0 153.088516 67864.0 160.073349 17558.0 167.067932 16245.0 178.083328 35015.0 197.974899 5848.0 199.093872 658050.0 210.336349 6133.0 257.976288 4283.0 294.956451 6232.0 334.156433 3926.0 334.592804 5801.0 336.177612 13387170.0 337.775543 4660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104261 PEPMASS=336.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HELIOTRINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-SLTLEMIRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104261 SCANS=1827 54.66312 2653.0 55.604542 3165.0 57.369148 2761.0 66.251602 3280.0 68.551598 3230.0 92.370354 3500.0 94.065163 15555.0 96.080673 18013.0 97.572746 2834.0 120.080437 5318.0 136.075516 5890.0 138.091293 348338.0 153.088608 20919.0 160.072815 3295.0 178.083237 17251.0 199.093811 211676.0 225.481979 2921.0 238.786087 2793.0 299.926788 3147.0 334.580719 3298.0 336.177521 4912930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104262 PEPMASS=287.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C17H15ClO2/c1-2-20-16-10-3-13(4-11-16)5-12-17(19)14-6-8-15(18)9-7-14/h3-12H,2H2,1H3/b12-5+ INCHIAUX=GGOYJPNYLCAKIL-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104262 SCANS=1828 51.02367 4649.0 58.045448 4200.0 59.138321 3433.0 65.480492 3279.0 66.010551 3277.0 86.999847 29912.0 91.054283 16068.0 94.041321 17989.0 95.049248 30809.0 107.049088 51582.0 110.999657 7331.0 119.049103 139420.0 122.072647 21015.0 123.044228 46395.0 123.081017 7344.0 129.010025 14958.0 137.01532 46257.0 138.994507 4515384.0 147.043976 1217693.0 147.079605 8541.0 151.075363 32648.0 159.479279 3875.0 165.010056 524390.0 174.131683 5561.0 175.075256 825453.0 178.076492 7586.0 195.080185 17605.0 196.089447 5762.0 199.028702 3822.0 206.071732 26426.0 213.046295 212945.0 217.040482 4896.0 223.074829 72811.0 224.083328 77575.0 231.056961 35787.0 240.905441 4944.0 241.041092 214373.0 245.071533 7966.0 251.106812 36373.0 252.113953 82923.0 258.042999 16530.0 259.051758 895085.0 265.033905 4591.0 269.072052 118206.0 287.082825 13377890.0 288.343475 5927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104263 PEPMASS=286.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C17H15ClO2/c1-2-20-16-10-3-13(4-11-16)5-12-17(19)14-6-8-15(18)9-7-14/h3-12H,2H2,1H3/b12-5+ INCHIAUX=GGOYJPNYLCAKIL-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104263 SCANS=1829 52.63728 2187.0 59.20644 2428.0 65.95536 2158.0 73.948303 2559.0 82.392982 2646.0 94.041389 62395.0 96.964592 2663.0 104.279839 2606.0 109.480133 2463.0 117.74675 2535.0 122.072578 70569.0 136.204544 2693.0 138.994354 4834.0 147.043808 12406.0 175.075958 24380.0 185.37767 2563.0 195.080597 4228.0 208.286728 5619.0 208.306931 3521.0 223.075317 100506.0 223.111969 3197.0 229.041306 35220.0 230.051071 3034.0 241.041367 209714.0 251.106491 224485.0 257.036163 376121.0 257.87262 2950.0 258.043243 52353.0 258.075439 4413.0 262.893738 2849.0 285.067383 231958.0 286.074768 335075.0 286.308807 5640.0 287.082794 25558.0 317.731384 2584.0 481.416687 2518.0 497.796051 2585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104264 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)cc2OC)c(O)c1 INCHI=InChI=1S/C18H18O5/c1-21-13-7-8-15(17(20)10-13)16(19)9-5-12-4-6-14(22-2)11-18(12)23-3/h4-11,20H,1-3H3/b9-5+ INCHIAUX=ZTIPWOFLPVWZDX-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104264 SCANS=1830 58.58102 5954.0 63.763062 4027.0 73.946472 4071.0 86.06823 3856.0 93.033913 5763.0 95.04924 8201.0 105.069283 4660.0 109.064453 3665.0 111.043953 16308.0 121.064774 79184.0 123.044243 4122.0 125.060097 15468.0 125.684387 4677.0 133.064713 185536.0 135.04393 7703.0 137.059402 39193.0 147.080292 6967.0 149.024078 4403.0 151.03949 8991.0 151.075684 7007.0 153.054947 7343.0 161.059662 1768740.0 166.02536 46424.0 179.070404 16888.0 180.421936 15055.0 181.049408 10576415.0 181.682205 8590.0 184.037018 26089.0 199.059555 60779.0 207.06395 6869.0 255.102966 8591.0 273.11087 57171.0 283.095886 7543.0 297.112549 22532.0 299.089233 4536.0 300.098724 28830.0 313.681091 18781.0 314.112701 6403.0 315.12204 12112586.0 316.572113 16793.0 316.610046 4345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104265 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)cc2OC)c(O)c1 INCHI=InChI=1S/C18H18O5/c1-21-13-7-8-15(17(20)10-13)16(19)9-5-12-4-6-14(22-2)11-18(12)23-3/h4-11,20H,1-3H3/b9-5+ INCHIAUX=ZTIPWOFLPVWZDX-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104265 SCANS=1831 57.233791 2349.0 66.937737 2265.0 78.450104 2246.0 92.377724 2789.0 97.00061 2153.0 98.355217 2335.0 104.729591 2338.0 118.652687 2968.0 125.021294 16695.0 126.363052 2756.0 139.036255 8847.0 169.029434 20740.0 179.067749 3542.0 203.030838 9433.0 207.098846 4464.0 212.211075 2521.0 249.143616 2512.0 249.181793 12106.0 316.681976 2533.0 317.751709 2793.0 319.222504 3688.0 337.104034 870689.0 337.232391 85236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104266 PEPMASS=195.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-chloroquinazoline-2,4-diamine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1[nH]c(=N)c2c(Cl)cccc2[nH]1 INCHI=InChI=1S/C8H7ClN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13) INCHIAUX=VEVDQDKAMWPQSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104266 SCANS=1832 56.980789 4218.0 89.059799 8848.0 90.034157 4925.0 92.385536 4792.0 115.028397 5007.0 118.667992 6168.0 152.014389 6284.0 153.020325 65774.0 160.075409 7615.0 178.016312 772246.0 179.025467 7214.0 194.03537 10479.0 194.339554 55927.0 195.042908 41446816.0 195.750214 58888.0 196.027039 178473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104267 PEPMASS=323.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)-3-hydroquinazolin-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14N2O4/c21-15(12-5-6-16-17(9-12)24-8-7-23-16)10-20-11-19-14-4-2-1-3-13(14)18(20)22/h1-6,9,11H,7-8,10H2 INCHIAUX=ILEYTZZTYFIPGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104267 SCANS=1833 54.648331 3271.0 79.730164 2611.0 91.054527 4410.0 92.380043 4042.0 93.069763 4026.0 103.054222 3031.0 118.656448 3647.0 121.064796 24451.0 123.043938 5692.0 131.049026 4095.0 132.044754 4021.0 143.74559 3078.0 147.044708 3069.0 147.055023 227815.0 149.059509 1420109.0 159.055161 16000.0 163.038391 35955.0 167.468277 3169.0 177.05423 12066.0 192.065842 4418.0 215.469864 4335.0 266.080505 509075.0 267.075989 12936.0 282.136475 3517.0 284.09259 3614.0 295.106262 7242.0 300.147614 21411.0 305.092041 5938.0 318.159668 4012.0 322.095886 3512.0 323.101746 6055561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104268 PEPMASS=345.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)-3-hydroquinazolin-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14N2O4/c21-15(12-5-6-16-17(9-12)24-8-7-23-16)10-20-11-19-14-4-2-1-3-13(14)18(20)22/h1-6,9,11H,7-8,10H2 INCHIAUX=ILEYTZZTYFIPGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104268 SCANS=1834 54.540691 2316.0 57.419491 3131.0 65.819839 2652.0 73.952499 3096.0 87.205528 2756.0 92.378563 2806.0 94.988861 3178.0 119.729271 3011.0 144.372696 2914.0 193.719589 3044.0 202.274338 3089.0 238.494385 3354.0 297.416412 2571.0 345.083801 4583453.0 363.094177 9985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104269 PEPMASS=345.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{[(2-hydroxyethyl)methylamino]methyl}(4,5,6,7-tetrahydrobenzo[b]thiophen- 2-yl))benzamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CCO)Cc1c(N=C(O)c2ccccc2)sc2c1CCCC2 INCHI=InChI=1S/C19H24N2O2S/c1-21(11-12-22)13-16-15-9-5-6-10-17(15)24-19(16)20-18(23)14-7-3-2-4-8-14/h2-4,7-8,22H,5-6,9-13H2,1H3,(H,20,23) INCHIAUX=XMDWWEPHRZWNMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104269 SCANS=1835 51.023472 4014.0 52.34943 3449.0 53.039188 16444.0 58.065659 209607.0 58.069 6743.0 76.076088 2344826.0 77.039017 7598.0 91.054611 19700.0 91.82357 3397.0 93.441223 3440.0 95.049301 12965.0 105.033577 3431909.0 138.30397 3393.0 167.051819 18627.0 192.047775 164936.0 236.107025 29020.0 269.084015 3959.0 270.094543 5654680.0 310.52356 3403.0 336.647858 3493.0 345.162811 414401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104270 PEPMASS=367.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{[(2-hydroxyethyl)methylamino]methyl}(4,5,6,7-tetrahydrobenzo[b]thiophen- 2-yl))benzamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CCO)Cc1c(N=C(O)c2ccccc2)sc2c1CCCC2 INCHI=InChI=1S/C19H24N2O2S/c1-21(11-12-22)13-16-15-9-5-6-10-17(15)24-19(16)20-18(23)14-7-3-2-4-8-14/h2-4,7-8,22H,5-6,9-13H2,1H3,(H,20,23) INCHIAUX=XMDWWEPHRZWNMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104270 SCANS=1836 66.73925 2675.0 73.947632 2852.0 74.676353 2949.0 92.370132 3675.0 98.057777 79293.0 104.274246 2645.0 118.644608 2952.0 190.301056 2835.0 208.057312 2344.0 292.076477 1623330.0 310.087341 40630.0 333.103271 50843.0 343.879333 5978.0 367.144775 1062491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104271 PEPMASS=343.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-{[(2-hydroxyethyl)methylamino]methyl}(4,5,6,7-tetrahydrobenzo[b]thiophen- 2-yl))benzamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CCO)Cc1c(N=C(O)c2ccccc2)sc2c1CCCC2 INCHI=InChI=1S/C19H24N2O2S/c1-21(11-12-22)13-16-15-9-5-6-10-17(15)24-19(16)20-18(23)14-7-3-2-4-8-14/h2-4,7-8,22H,5-6,9-13H2,1H3,(H,20,23) INCHIAUX=XMDWWEPHRZWNMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104271 SCANS=1837 92.390343 2183.0 97.251137 2540.0 106.948807 2436.0 121.029358 4678.0 164.054138 2585.0 187.685394 3486.0 206.898315 3670.0 211.003052 2996.0 234.091949 3406.0 241.069504 3294.0 269.088531 10869.0 270.095947 35399.0 299.122223 10267.0 301.077179 29505.0 321.046844 2587.0 343.148407 1125121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104272 PEPMASS=329.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=CC(=O)c1ccccc1OC INCHI=InChI=1S/C19H20O5/c1-21-16-8-6-5-7-14(16)15(20)10-9-13-11-18(23-3)19(24-4)12-17(13)22-2/h5-12H,1-4H3/b10-9+ INCHIAUX=UHEDFYFRQUCDLX-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104272 SCANS=1838 50.175301 8180.0 50.17738 6500.0 55.018372 40075.0 60.535381 5067.0 63.023441 4811.0 68.026154 22771.0 75.044273 13831.0 77.039093 11772.0 79.018044 9502.0 79.054558 38772.0 89.641968 5388.0 91.054512 49412.0 92.025627 47519.0 92.372177 6818.0 93.07016 31820.0 95.04924 34876.0 98.984261 171902.0 101.059799 93576.0 105.069847 9828.0 107.049156 12694.0 111.044327 8358.0 121.064842 2495981.0 123.043938 7096.0 125.059822 135249.0 129.054031 6322.0 133.064621 75639.0 135.044098 15332703.0 138.067596 13675.0 139.075562 33536.0 141.054504 64732.0 145.064758 55187.0 147.080093 6688.0 149.059753 748521.0 150.066818 9090.0 151.075485 23361.0 153.054764 47871.0 154.062164 13741.0 159.080002 60443.0 161.059753 724911.0 162.067581 51912.0 163.038681 8043.0 163.075394 119324.0 165.05513 10025.0 165.068985 7444.0 165.091232 58162.0 167.070328 206446.0 167.084534 11761.0 168.077881 22901.0 169.085938 48092.0 171.079941 27010.0 174.992706 58107.0 176.989441 22408.0 177.053986 10457.0 178.062393 161845.0 179.070282 67517.0 181.086212 9669.0 185.097641 10653.0 190.061737 13188.0 191.033844 208347.0 193.085953 49046.0 194.072235 8075.0 195.064468 902556.0 195.08136 142650.0 196.087662 60707.0 197.079697 30596.0 197.098175 47255.0 199.112915 12670.0 206.057358 2110357.0 209.095612 8165.0 211.075592 7599.0 212.082886 81826.0 213.088898 7696.0 221.080795 3697358.0 223.074936 37821.0 224.08284 67225.0 225.090317 20965.0 227.106445 333420.0 228.113388 9467.0 229.088303 6867.0 237.0905 7145.0 238.097672 6128.0 239.070099 11513.0 239.106125 7295.0 240.077438 60150.0 241.085815 22888.0 244.10759 6376.0 250.999985 9615.0 252.996582 25469.0 253.085983 8858.0 254.097031 21369.0 255.101074 252749.0 256.109222 192071.0 257.080872 9740.0 259.132996 108756.0 265.086029 25205.0 267.099945 10482.0 269.114288 12418.0 271.093719 40589.0 272.103973 82867.0 281.081238 35443.0 282.087006 10842.0 283.096222 121454.0 285.112915 8952.0 286.11972 27358.0 287.127502 6031530.0 296.101593 7784.0 297.075409 12874.0 297.111633 262358.0 298.115845 45060.0 299.0914 53009.0 301.144714 29238.0 311.127869 34485.0 314.114197 114245.0 327.57254 11043.0 329.105408 1085326.0 329.13797 28399556.0 330.676849 11852.0 330.715729 7669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104273 PEPMASS=351.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=CC(=O)c1ccccc1OC INCHI=InChI=1S/C19H20O5/c1-21-16-8-6-5-7-14(16)15(20)10-9-13-11-18(23-3)19(24-4)12-17(13)22-2/h5-12H,1-4H3/b10-9+ INCHIAUX=UHEDFYFRQUCDLX-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104273 SCANS=1839 56.02552 2355.0 56.507229 2285.0 82.393227 3134.0 90.976753 3803.0 104.280838 3745.0 157.964401 3688.0 296.030945 4102.0 297.111725 57498.0 300.912354 3790.0 305.078003 4628.0 310.047424 6159.0 313.036774 9896.0 314.041687 12636.0 319.09433 4789.0 327.052124 9939.0 328.056915 73443.0 333.205048 2992.0 336.096863 10577.0 337.10614 20868.0 345.063568 13671.0 346.067841 78970.0 350.990601 42666.0 351.120148 2143620.0 364.080078 20301.0 369.082916 9588.0 369.13208 17080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104274 PEPMASS=271.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-ethoxyphenyl)-3-(2-fluorophenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C=Cc2ccccc2F)cc1 INCHI=InChI=1S/C17H15FO2/c1-2-20-15-10-7-14(8-11-15)17(19)12-9-13-5-3-4-6-16(13)18/h3-12H,2H2,1H3/b12-9+ INCHIAUX=XLROXJKHOIAHTM-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104274 SCANS=1840 51.267769 30818.0 66.304024 28247.0 75.02359 42341.0 77.039177 43627.0 82.386993 28293.0 91.054642 126813.0 94.514252 30632.0 95.049133 33213.0 97.045029 56296.0 101.039337 180403.0 101.04747 30120.0 107.048607 38388.0 109.044907 198254.0 119.049171 573734.0 121.028633 6746853.0 121.044594 6315984.0 121.064697 1200635.0 125.029373 37194.0 125.039688 1043230.0 129.045013 140858.0 131.049026 171595.0 133.044571 41053.0 147.044067 800103.0 147.080383 558157.0 148.569946 32233.0 149.039749 65775952.0 149.059326 6488513.0 175.075378 488480.0 177.069427 46251.0 183.060135 188138.0 195.080017 31979.0 197.076126 1526615.0 201.071732 47117.0 209.075302 40832.0 209.565094 67535.0 215.08609 169112.0 223.074875 48270.0 225.070831 1583008.0 226.818375 28798.0 227.08638 67154.0 228.056992 244070.0 242.072815 197845.0 243.081284 7840861.0 251.104446 40187.0 253.101669 1370270.0 269.961823 41082.0 270.10257 39240.0 271.112579 141717616.0 272.26825 65416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104275 PEPMASS=293.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-ethoxyphenyl)-3-(2-fluorophenyl)prop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C=Cc2ccccc2F)cc1 INCHI=InChI=1S/C17H15FO2/c1-2-20-15-10-7-14(8-11-15)17(19)12-9-13-5-3-4-6-16(13)18/h3-12H,2H2,1H3/b12-9+ INCHIAUX=XLROXJKHOIAHTM-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104275 SCANS=1841 55.731258 2182.0 58.91423 2207.0 73.679626 2024.0 83.482758 1863.0 84.959747 16954.0 87.487427 2235.0 112.244507 2403.0 129.763123 2244.0 136.281296 2535.0 157.955475 2473.0 165.010345 26283.0 220.617477 2764.0 229.027725 3167.0 251.10376 3621.0 256.061432 2861.0 258.564911 9941.0 267.56955 4128.0 293.064392 8678.0 293.093567 66856.0 293.134552 5826.0 293.172363 12390.0 293.207764 41354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104276 PEPMASS=182.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)guanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(=N)[nH]c2[nH]cnc12 INCHI=InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) INCHIAUX=YEGKYFQLKYGHAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104276 SCANS=1842 73.946663 4695.0 82.400917 3131.0 96.971863 20635.0 106.23835 3917.0 107.035294 3883.0 108.043098 6124.0 109.050682 42110.0 112.966743 59849.0 117.945503 5493.0 121.051537 6211.0 125.963928 7349.0 134.046188 828246.0 135.053177 5341.0 140.951172 31467.0 140.96225 26466.0 148.061035 25365.0 149.069794 20905.0 158.972382 30098.0 163.939743 3890.0 165.023285 112212.0 167.025955 77099.0 167.040649 5112.0 181.414764 5655.0 182.049591 14590785.0 182.687149 4833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104277 PEPMASS=204.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)guanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(=N)[nH]c2[nH]cnc12 INCHI=InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) INCHIAUX=YEGKYFQLKYGHAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104277 SCANS=1843 62.471241 2147.0 84.960121 26634.0 104.282837 2258.0 116.951561 12972.0 134.961914 2181.0 162.97403 10142.0 179.798004 2522.0 180.9552 16098.0 180.984283 20068.0 204.031631 253852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104278 PEPMASS=180.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)guanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(=N)[nH]c2[nH]cnc12 INCHI=InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) INCHIAUX=YEGKYFQLKYGHAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104278 SCANS=1844 59.82106 1810.0 87.925117 36694.0 94.202431 2453.0 103.920219 61434.0 104.928223 14512.0 105.935898 4861.0 119.914299 2765.0 123.946693 15508.0 132.031677 128206.0 135.913162 2885.0 135.946365 4678.0 136.983398 4097.0 165.011658 22873.0 179.936386 4326.0 180.03508 313902.0 215.533157 1994.0 303.645416 2497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104279 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104279 SCANS=1845 54.499489 570904.0 56.20409 623574.0 59.64463 570860.0 68.880234 571167.0 69.045631 665518.0 81.790993 613750.0 83.060722 956778.0 92.355476 799395.0 94.995293 675190.0 110.071953 7347040.0 138.066284 129470128.0 157.359604 639188.0 157.92775 706054.0 195.087799 720874496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104280 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104280 SCANS=1846 52.667431 2531.0 61.219028 3096.0 61.611431 2910.0 69.045021 16460.0 83.060516 12235.0 92.367638 4310.0 110.071281 130403.0 111.054626 3776.0 123.043129 5688.0 138.066101 2339940.0 151.097961 6991.0 156.077087 6528.0 180.064545 17177.0 181.071075 6077.0 194.385559 5528.0 195.087402 9986319.0 195.793808 4408.0 212.602905 3234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104281 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104281 SCANS=1847 50.475731 2772.0 56.050171 4254.0 56.280571 2868.0 61.011101 15469.0 64.439934 3137.0 69.045128 25690.0 83.06076 14800.0 89.060043 4733.0 104.266182 4285.0 106.992287 6324.0 106.999817 6950.0 110.071243 165321.0 111.055038 4392.0 116.005287 21962.0 123.043701 6526.0 125.002518 13546.0 136.18602 3583.0 136.522369 13118.0 138.066162 3060994.0 139.00032 4106.0 151.097794 7083.0 156.077789 6164.0 157.011078 21362.0 165.033173 12139.0 166.99527 75031.0 174.038208 36793.0 180.063263 25138.0 181.072098 4967.0 185.006088 77931.0 194.366898 4673.0 194.386063 14589.0 195.087509 13934496.0 195.792755 16453.0 213.000626 15664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104282 PEPMASS=321.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(11S)-14-ethyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17> ]octadeca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(CC)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C21H24N2O/c1-3-14-12-23(4-2)10-9-21-17-7-5-6-8-18(17)22-20(21)16(13-24)15(14)11-19(21)23/h3,5-8,13,15,19H,4,9-12H2,1-2H3/p+1/b14-3+/t15-,19?,21?,23?/m0/s1 INCHIAUX=IPBVRFAPNWZMGD-WPHWCCCISA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104282 SCANS=1848 50.55365 4218.0 55.054562 19077.0 56.050011 34722.0 58.065529 98190.0 66.579773 3791.0 67.054314 4516.0 68.049683 8612.0 69.069992 5982.0 70.065392 46014.0 72.076714 8938.0 72.081039 228528.0 72.085602 8855.0 79.054329 7766.0 81.069771 22373.0 82.065033 19977.0 83.085617 7491.0 84.080879 305839.0 90.160149 3807.0 93.069687 21901.0 95.08548 10143.0 96.080658 80688.0 98.0961 10307.0 101.566399 4309.0 105.06974 16796.0 107.085213 15729.0 108.080521 9909.0 109.064346 5884.0 110.096077 8068.0 112.111977 5787.0 118.63633 4628.0 121.064163 4348.0 122.095963 20316.0 124.111076 15427.0 125.246964 4017.0 126.127571 231291.0 130.06488 94139.0 131.084869 4326.0 132.080368 8262.0 133.064758 9511.0 135.080444 7918.0 136.075897 5172.0 136.111771 50624.0 138.091415 4415.0 138.127365 19486.0 143.073578 5414.0 144.08046 64058.0 148.111618 9478.0 150.090958 5252.0 150.127365 61115.0 154.064957 9997.0 156.081024 46505.0 158.05928 9465.0 158.095566 30832.0 162.127075 37005.0 164.142075 6906.0 167.072495 79324.0 168.080475 361689.0 169.075302 85548.0 169.089767 6180.0 170.059158 21978.0 170.096329 30165.0 171.092239 5530.0 172.0755 21224.0 178.122437 9862.0 180.080353 314487.0 181.087784 27790.0 182.059692 6208.0 182.080185 42676.0 182.096252 41579.0 183.067978 20485.0 183.090729 6953.0 184.075073 58771.0 184.112061 9523.0 185.106094 9189.0 186.09111 33979.0 186.113907 7382.0 188.008072 5219.0 190.121628 84733.0 191.072266 19190.0 192.080399 34712.0 192.137894 7881.0 193.089386 7350.0 194.095856 125513.0 195.105484 5247.0 196.076233 77341.0 196.111771 115954.0 197.106918 376083.0 198.090546 9521.0 198.111938 7802.0 199.122498 60205.0 204.080154 9615.0 205.087769 29051.0 206.096832 60572.0 207.105392 30851.0 208.079071 32902.0 208.112076 112264.0 209.08342 4696.0 209.104721 15344.0 210.090973 23117.0 210.115097 51506.0 211.120422 34678.0 212.109573 7852.0 212.130173 46508.0 217.088303 19255.0 218.098022 32104.0 219.103592 65269.0 220.074234 14610.0 220.111481 437051.0 221.082092 21976.0 221.121155 41108.0 222.091873 45854.0 222.127228 534098.0 223.121735 41108.0 224.105789 26459.0 224.142807 24816.0 225.139252 7936.0 227.116776 24107.0 231.103867 26414.0 232.110992 69942.0 233.118942 54188.0 234.091431 7498.0 234.126205 75729.0 235.097641 35378.0 235.123108 23412.0 236.106186 37580.0 236.142471 277451.0 237.102448 31447.0 237.13765 45250.0 238.110947 47481.0 238.162155 29640.0 239.116592 22259.0 240.124542 6014.0 246.127411 47786.0 247.123886 8501.0 248.109131 18819.0 248.142899 239255.0 249.112259 9201.0 249.138535 31358.0 250.121857 270479.0 250.157547 78141.0 251.127792 24025.0 251.154846 6267.0 252.138214 192840.0 252.168045 7203.0 258.127777 29782.0 259.124329 5430.0 260.142181 42326.0 262.122131 6418.0 263.153229 32432.0 264.137207 201121.0 264.162872 17888.0 265.132507 37461.0 265.164337 11324.0 266.153076 74062.0 267.147705 27881.0 273.137421 21066.0 274.145416 25847.0 274.850677 5023.0 275.154205 21511.0 276.138977 49037.0 277.168884 19751.0 278.152191 60570.0 279.147339 8236.0 287.153168 10064.0 288.161652 21836.0 291.182892 9042.0 292.157013 24743.0 292.192047 75180.0 293.16452 11106.0 293.199219 135573.0 303.185242 135151.0 306.167297 5721.0 319.710754 24553.0 320.184845 15617.0 321.19516 25365254.0 322.691101 24717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104283 PEPMASS=355.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(11S)-14-ethyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17> ]octadeca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:102040" [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(CC)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C21H24N2O/c1-3-14-12-23(4-2)10-9-21-17-7-5-6-8-18(17)22-20(21)16(13-24)15(14)11-19(21)23/h3,5-8,13,15,19H,4,9-12H2,1-2H3/p+1/b14-3+/t15-,19?,21?,23?/m0/s1 INCHIAUX=IPBVRFAPNWZMGD-WPHWCCCISA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104283 SCANS=1849 60.301079 2284.0 82.404022 2173.0 92.383133 2740.0 96.694077 2114.0 104.289513 2451.0 126.409019 2397.0 151.858337 2281.0 181.145874 2120.0 291.150024 179970.0 355.157745 54499.0 371.391266 2346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104284 PEPMASS=408.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-chlorophenyl)amino]-3-(4-ethylpheny l)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C24H22ClNO3/c1-2-16-3-5-17(6-4-16)21(26-20-10-8-19(25)9-11-20)14-22(27)18-7-12-23-24(13-18)29-15-28-23/h3-13,21,26H,2,14-15H2,1H3 INCHIAUX=ZAEJMEASFPTBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104284 SCANS=1850 92.38459 2850.0 138.010559 26034.0 145.566727 2696.0 149.023254 1222945.0 156.488251 2490.0 158.459137 2735.0 168.751251 2381.0 190.68187 2453.0 205.130661 2540.0 239.106171 4113.0 244.088394 706373.0 245.091187 5473.0 281.116913 24680.0 377.387329 2609.0 408.132416 4577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104285 PEPMASS=442.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-chlorophenyl)amino]-3-(4-ethylpheny l)propan-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C24H22ClNO3/c1-2-16-3-5-17(6-4-16)21(26-20-10-8-19(25)9-11-20)14-22(27)18-7-12-23-24(13-18)29-15-28-23/h3-13,21,26H,2,14-15H2,1H3 INCHIAUX=ZAEJMEASFPTBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104285 SCANS=1851 50.162868 2268.0 53.341419 2622.0 61.125221 2135.0 62.664742 2481.0 66.758881 3918.0 94.560387 2625.0 100.052887 2257.0 104.308167 3518.0 111.143089 2432.0 113.482513 2812.0 118.683006 2658.0 130.927292 2657.0 191.434998 2436.0 219.023834 2771.0 220.67955 2709.0 224.861038 2688.0 266.384369 2438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104286 PEPMASS=407.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-chlorophenyl)amino]-3-(4-ethylpheny l)propan-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C24H22ClNO3/c1-2-16-3-5-17(6-4-16)21(26-20-10-8-19(25)9-11-20)14-22(27)18-7-12-23-24(13-18)29-15-28-23/h3-13,21,26H,2,14-15H2,1H3 INCHIAUX=ZAEJMEASFPTBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104286 SCANS=1852 63.50975 2625.0 104.28923 2967.0 118.659492 3254.0 124.889359 2352.0 127.018356 6074.0 129.009003 2337.0 130.082169 2912.0 133.757462 2595.0 135.306229 2162.0 138.010239 11009.0 138.994217 2893.0 149.00943 4039.0 149.023193 125015.0 150.026199 19026.0 168.189194 2802.0 185.40181 2511.0 243.079269 3084.0 243.106903 3119.0 244.088303 715527.0 254.117126 41718.0 407.125092 76219.0 407.238617 4091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104287 PEPMASS=452.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-chlorophenyl)amino]-3-(4-ethylpheny l)propan-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C24H22ClNO3/c1-2-16-3-5-17(6-4-16)21(26-20-10-8-19(25)9-11-20)14-22(27)18-7-12-23-24(13-18)29-15-28-23/h3-13,21,26H,2,14-15H2,1H3 INCHIAUX=ZAEJMEASFPTBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104287 SCANS=1853 66.758621 2286.0 82.417847 3388.0 92.399406 2595.0 104.309998 3774.0 112.98571 12477.0 119.904327 2462.0 126.011971 22906.0 201.410431 2486.0 212.732239 2858.0 248.960907 10719.0 316.946472 8977.0 451.98761 4215.0 600.219971 2785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104288 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104288 SCANS=1854 69.529984 590254.0 89.006599 495733.0 89.039467 886674.0 108.924911 589077.0 144.044174 5144012.0 148.820816 605746.0 162.054886 416945856.0 190.049789 527385376.0 192.053436 647084.0 199.518738 552609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104289 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104289 SCANS=1855 51.803822 206954.0 58.280159 192639.0 60.55238 206934.0 73.973396 191851.0 74.47757 187731.0 144.04567 229877680.0 159.032883 5279014.0 163.676254 199905.0 188.035477 18696856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104290 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104290 SCANS=1856 57.767109 2682.0 61.010929 13148.0 73.969139 3370.0 82.418793 3236.0 84.959747 12423.0 87.458366 3040.0 89.03846 3999.0 92.397743 3936.0 116.049469 3528.0 127.842377 3161.0 144.043839 33905.0 145.052231 4070.0 148.955688 16395.0 162.054825 5796946.0 164.059052 15422.0 166.966492 5690.0 166.981995 4838.0 167.003906 12548.0 172.03862 4536.0 175.956024 12243.0 185.071426 4599.0 190.049683 6843600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104291 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104291 SCANS=1857 54.730598 2215.0 82.419273 2648.0 92.050812 3012.0 99.92585 2898.0 115.395813 2375.0 115.920753 2751.0 118.678719 2751.0 143.038376 3865.0 143.594284 3056.0 144.045746 3664052.0 159.032806 144345.0 159.894623 3118.0 167.31282 3127.0 184.002594 2818.0 185.440613 2754.0 188.035568 268760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104292 PEPMASS=377.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104292 SCANS=1858 58.239059 11721.0 71.865028 10623.0 82.416786 13953.0 92.399101 14858.0 144.045624 654424.0 188.035461 1198542.0 210.893372 20114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104293 PEPMASS=212.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104293 SCANS=1859 54.45895 1839.0 58.96104 3310.0 73.969231 2653.0 95.153763 1862.0 99.986633 8693.0 104.30954 2969.0 106.630089 2281.0 117.299713 2098.0 119.90564 2123.0 136.238358 2693.0 168.041931 36156.0 170.914001 2576.0 188.92366 2856.0 188.972305 2417.0 212.031616 101202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104294 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2-methoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2OC)N1 INCHI=InChI=1S/C20H20N2O3/c1-24-17-10-6-4-8-13(17)18-19-14(11-16(22-18)20(23)25-2)12-7-3-5-9-15(12)21-19/h3-10,16,18,21-22H,11H2,1-2H3 INCHIAUX=HEJJVRDMWRVRCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104294 SCANS=1860 60.044971 13665.0 65.456787 8413.0 74.537277 8268.0 81.204323 8279.0 88.039421 819930.0 91.054573 14747.0 92.375343 10222.0 93.069618 11007.0 100.112244 16250.0 107.048767 18954.0 119.048973 21881.0 121.064651 387171.0 128.499527 8507.0 130.065002 402798.0 130.563782 9501.0 133.065414 16714.0 136.075607 733524.0 136.202911 15069.0 142.064957 108782.0 143.073395 58662.0 144.080673 5394070.0 145.065384 12200.0 148.075653 55766.0 160.075516 541406.0 170.058487 28693.0 176.07106 122497.0 183.079666 12317.0 188.06958 9870.0 202.086212 413303.0 204.081177 48276.0 206.078857 10864.0 207.104263 20775.0 208.096359 310702.0 217.08844 78988.0 218.096024 923571.0 219.103745 430469.0 220.075211 156599.0 223.112152 63458.0 229.097443 19860.0 233.096939 135715.0 234.091064 233858.0 235.071198 22454.0 235.09874 834154.0 236.106613 1471684.0 248.106934 499639.0 249.114929 179901.0 250.122223 33862520.0 251.118088 47632.0 251.147293 39658.0 260.10376 14322.0 264.118622 8773.0 277.132294 101789.0 288.102753 20646.0 305.127991 90490.0 310.229828 11375.0 320.128296 89726.0 335.556488 13699.0 337.153961 14255879.0 338.757111 11449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104295 PEPMASS=359.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2-methoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2OC)N1 INCHI=InChI=1S/C20H20N2O3/c1-24-17-10-6-4-8-13(17)18-19-14(11-16(22-18)20(23)25-2)12-7-3-5-9-15(12)21-19/h3-10,16,18,21-22H,11H2,1-2H3 INCHIAUX=HEJJVRDMWRVRCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104295 SCANS=1861 50.633301 2419.0 58.364288 2565.0 67.440689 2773.0 73.950447 2379.0 91.926849 2778.0 92.372093 3060.0 110.021217 410328.0 148.273834 2568.0 210.944214 3014.0 272.104248 42492.0 276.339539 2469.0 359.135986 3324860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104296 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(6,7-dimethoxy(1,2,3,4-tetrahydroisoquinolyl))phenyl]dimethylamine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1ccc(N(C)C)cc1)NCC2 INCHI=InChI=1S/C19H24N2O2/c1-21(2)15-7-5-13(6-8-15)19-16-12-18(23-4)17(22-3)11-14(16)9-10-20-19/h5-8,11-12,19-20H,9-10H2,1-4H3 INCHIAUX=NCRQQAJAESRBPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104296 SCANS=1862 60.541599 4501.0 77.277679 4287.0 85.730721 3530.0 90.416962 3461.0 91.054283 44631.0 92.386093 4046.0 118.661636 4969.0 122.09597 19041.0 134.096222 541710.0 146.059799 63680.0 149.022812 18878.0 149.10675 52873.0 158.097229 5101.0 160.075439 237613.0 160.553131 4377.0 161.083313 4625057.0 161.565002 3917.0 161.616989 4267.0 162.054779 6857.0 162.091766 27248.0 165.090363 17100.0 169.086288 4892.0 174.900513 4623.0 175.075668 35185.0 176.069717 8811.0 177.078094 129329.0 190.085617 43931.0 191.410568 16921.0 192.101547 13554530.0 192.795807 18007.0 248.899414 33963.0 252.113983 4152.0 265.145355 233874.0 266.909515 15608.0 280.867523 4128.0 281.139313 15966.0 296.163727 779559.0 313.190155 1139240.0 425.676361 3623.0 440.40033 3957.0 539.156677 5333.0 620.890259 3998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104297 PEPMASS=157.099 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(6,7-dimethoxy(1,2,3,4-tetrahydroisoquinolyl))phenyl]dimethylamine CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1ccc(N(C)C)cc1)NCC2 INCHI=InChI=1S/C19H24N2O2/c1-21(2)15-7-5-13(6-8-15)19-16-12-18(23-4)17(22-3)11-14(16)9-10-20-19/h5-8,11-12,19-20H,9-10H2,1-4H3 INCHIAUX=NCRQQAJAESRBPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104297 SCANS=1863 53.93961 14689.0 56.965248 35137.0 60.720711 2959.0 66.446381 2592.0 66.884941 3103.0 72.937424 3778.0 74.931183 16544.0 74.937866 66548.0 82.403847 4491.0 87.253838 2457.0 91.054398 12807.0 92.948196 32263.0 97.99131 13845.0 104.287537 2453.0 105.063164 3616.0 106.557114 4009.0 107.072983 50544.0 112.57502 34381.0 113.078003 4954.0 113.9636 11491.0 115.96405 346380.0 118.064957 16661.0 118.557213 3121.0 119.048866 6024.0 119.564636 18208.0 120.080727 799063.0 121.06498 3352.0 121.083481 29460.0 125.0616 4745.0 125.07251 2660.0 125.565033 92623.0 125.576561 11888.0 126.067596 13658.0 126.078461 3644.0 126.573807 5668.0 126.584442 5185.0 126.955147 24940.0 127.076637 11238.0 127.562248 5645.0 127.580406 11077.0 128.06636 123326.0 128.077179 4345.0 128.569305 23507.0 132.044312 36268.0 132.05632 9460.0 132.080841 5562.0 132.573486 3682.0 133.077454 121183.0 133.562317 46484.0 133.575272 37050.0 133.95018 15167.0 133.974808 83829.0 134.077728 16468.0 135.073883 59648.0 135.10405 84805.0 135.577988 262712.0 136.052322 3187.0 136.081284 63597.0 136.107529 2790.0 137.059448 11077.0 140.077728 4190.0 140.570023 21391.0 140.58226 58472.0 141.074097 438021.0 141.085648 45749.0 141.575745 67564.0 141.589432 37317.0 142.075684 46289.0 142.575211 4603.0 142.586121 64437.0 143.087601 5118.0 144.96582 6651.0 146.060104 18349.0 147.067703 188239.0 148.071854 13858.0 148.5858 306774.0 149.087311 38931.0 149.107162 18288.0 149.587357 215347.0 150.068222 25136.0 150.088852 30185.0 151.074982 12249.0 151.961334 5833.0 152.082321 5533.0 156.99054 26491.0 157.084778 8667.0 157.098846 98400.0 157.601212 11730.0 157.989197 2902.0 160.075012 4560.0 161.05928 12901.0 161.083374 20920.0 162.067154 5482.0 164.07045 211615.0 165.073181 14355.0 165.091156 15436.0 175.07579 14275.0 176.082611 4125.0 179.093903 285715.0 180.097427 16820.0 192.102158 12307.0 197.459259 3350.0 201.091034 3301.0 207.104416 6377.0 208.089645 5528.0 208.110504 3622.0 222.09256 3243.0 223.098877 26995.0 224.082077 9499.0 226.12149 3656.0 228.114487 3766.0 237.11438 15975.0 238.122269 1254922.0 239.10495 63162.0 239.126266 116435.0 240.112274 16084.0 240.138718 19033.0 252.139099 3466.0 253.109985 5779.0 254.117081 223542.0 255.119919 25329.0 268.132751 505065.0 269.140045 459774.0 269.174316 5902.0 270.143646 53594.0 284.164001 159796.0 285.166565 19764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104298 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="piperidyl 2,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)N2CCCCC2)cc1OC INCHI=InChI=1S/C15H21NO4/c1-18-12-10-14(20-3)13(19-2)9-11(12)15(17)16-7-5-4-6-8-16/h9-10H,4-8H2,1-3H3 INCHIAUX=WKMYCGJILIGPTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104298 SCANS=1864 61.231091 3123.0 61.42458 2446.0 69.070229 94697.0 83.373207 2955.0 84.080971 7004.0 95.714104 2953.0 107.841019 2979.0 112.075539 207964.0 133.905273 3304.0 139.075302 4693.0 151.039841 4409.0 152.047134 5259.0 180.041229 14357.0 188.068375 3125.0 195.064957 3664664.0 198.051895 11714.0 210.223007 2934.0 265.130035 6389.0 280.153778 3534016.0 298.734467 2986.0 302.712463 3051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104299 PEPMASS=302.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="piperidyl 2,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)N2CCCCC2)cc1OC INCHI=InChI=1S/C15H21NO4/c1-18-12-10-14(20-3)13(19-2)9-11(12)15(17)16-7-5-4-6-8-16/h9-10H,4-8H2,1-3H3 INCHIAUX=WKMYCGJILIGPTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104299 SCANS=1865 82.118187 3730.0 82.432587 3784.0 82.437927 2742.0 98.090767 2527.0 104.332161 3261.0 108.214767 2768.0 158.044556 3279.0 170.669601 2892.0 231.368958 3020.0 266.082886 2881.0 272.088531 22926.0 287.110809 29891.0 300.7836 4243.0 302.135559 5185683.0 303.500671 3026.0 320.146667 16598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104300 PEPMASS=246.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1-methyl-1,2,3,4-tetrahydroisoquinolyl)cyclohexan-1-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C2(O)CCCCC2)NCCc2ccccc21 INCHI=InChI=1S/C16H23NO/c1-15(16(18)10-5-2-6-11-16)14-8-4-3-7-13(14)9-12-17-15/h3-4,7-8,17-18H,2,5-6,9-12H2,1H3 INCHIAUX=VMXYNNOLPQQSFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104300 SCANS=1866 55.054871 3267.0 67.054451 23015.0 69.070198 6355.0 81.070084 94913.0 82.150841 2969.0 83.085442 14220.0 95.085579 68236.0 97.101173 21287.0 104.280441 3209.0 108.080467 3276.0 117.038567 3104.0 117.069633 35837.0 129.069733 104590.0 131.085297 44539.0 132.080322 45087.0 141.069702 112639.0 143.085327 143560.0 145.089005 3533.0 146.096237 740517.0 147.080719 12191.0 155.085434 96433.0 157.100952 6139.0 159.379684 3303.0 160.111694 6802.0 169.100983 107412.0 182.108734 5741.0 183.098404 6284.0 183.116684 143005.0 199.147507 19185.0 210.445679 2996.0 211.147827 537920.0 228.174332 6134683.0 229.071136 5567.0 246.184799 5125192.0 247.188385 5437.0 247.217178 3391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104301 PEPMASS=228.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1-methyl-1,2,3,4-tetrahydroisoquinolyl)cyclohexan-1-ol CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C2(O)CCCCC2)NCCc2ccccc21 INCHI=InChI=1S/C16H23NO/c1-15(16(18)10-5-2-6-11-16)14-8-4-3-7-13(14)9-12-17-15/h3-4,7-8,17-18H,2,5-6,9-12H2,1H3 INCHIAUX=VMXYNNOLPQQSFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104301 SCANS=1867 55.054901 7542.0 59.962341 3039.0 67.054611 28418.0 68.343147 3287.0 69.070297 14311.0 79.054482 3654.0 81.070122 139964.0 81.461197 3225.0 83.085487 24358.0 92.377892 3223.0 95.08564 96604.0 97.101097 22150.0 98.096123 4686.0 104.283249 4383.0 105.070396 4102.0 107.085381 5276.0 117.069901 64757.0 128.061844 5637.0 128.950531 7839.0 129.058716 5553.0 129.069641 158424.0 131.085327 82994.0 132.080719 64991.0 136.206253 4285.0 141.069809 176085.0 143.085541 236396.0 145.087448 5686.0 145.100525 4761.0 146.096313 1115198.0 146.961639 3293.0 155.085449 178799.0 157.099442 12554.0 160.111877 38816.0 163.939896 23691.0 169.101044 211564.0 181.951523 12306.0 182.109146 14238.0 183.116745 202626.0 186.956314 18682.0 196.12352 5967.0 199.147385 27249.0 211.147873 836483.0 212.142883 6538.0 213.150406 17332.0 226.159485 4790.0 227.285568 16190.0 228.174377 14900442.0 229.068527 21961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104302 PEPMASS=399.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4-dimethoxypheny l)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OC INCHI=InChI=1S/C20H18N2O5S/c1-24-15-5-4-13(10-17(15)25-2)19(23)22-20-21-14(11-28-20)12-3-6-16-18(9-12)27-8-7-26-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,22,23) INCHIAUX=YFJPUTNKQMTJSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104302 SCANS=1868 55.32832 2884.0 55.420589 2977.0 65.038971 4318.0 68.997513 4711.0 77.038834 4435.0 79.01844 3985.0 79.054321 16233.0 81.069817 3527.0 92.366127 3820.0 94.041573 4908.0 98.036102 5067.0 109.028351 5729.0 109.064323 13802.0 111.007759 5602.0 122.036217 20388.0 126.030708 15219.0 155.070755 29874.0 165.05452 4719027.0 215.805099 3622.0 236.037994 6140.0 261.032928 39553.0 281.496704 3213.0 298.345581 3587.0 343.737 3843.0 381.090302 50371.0 384.075195 6304.0 399.10025 4594053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104303 PEPMASS=397.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4-dimethoxypheny l)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OC INCHI=InChI=1S/C20H18N2O5S/c1-24-15-5-4-13(10-17(15)25-2)19(23)22-20-21-14(11-28-20)12-3-6-16-18(9-12)27-8-7-26-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,22,23) INCHIAUX=YFJPUTNKQMTJSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104303 SCANS=1869 57.97517 3713.0 64.661362 3069.0 68.995392 15428.0 90.933281 7100.0 94.137444 2912.0 112.978592 3885.0 112.985893 51687.0 130.99263 3928.0 136.211624 3290.0 146.024918 23767.0 159.020416 6802.0 160.885864 3152.0 176.005142 12753.0 190.038391 11847.0 191.046402 62063.0 192.929092 16194.0 192.989853 3691.0 202.020889 12446.0 204.000015 82306.0 205.06192 84205.0 209.788361 6446.0 218.02832 18557.0 220.117462 2972.0 232.031387 1280329.0 233.03949 5918.0 244.984711 3098.0 260.917755 3398.0 311.01709 3752.0 321.053131 14739.0 326.03656 6476.0 328.902283 3552.0 336.97821 3693.0 339.00766 4454.0 341.060181 61340.0 349.081909 7277.0 353.060852 28224.0 354.032104 16393.0 356.979248 11442.0 367.037628 119285.0 369.055328 177196.0 376.989655 4310.0 381.055511 50197.0 382.062836 89559.0 397.086731 3841017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104304 PEPMASS=421.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4-dimethoxypheny l)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OC INCHI=InChI=1S/C20H18N2O5S/c1-24-15-5-4-13(10-17(15)25-2)19(23)22-20-21-14(11-28-20)12-3-6-16-18(9-12)27-8-7-26-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,22,23) INCHIAUX=YFJPUTNKQMTJSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104304 SCANS=1870 58.171822 2726.0 63.012829 2515.0 70.363533 2927.0 70.532944 2810.0 87.90686 3021.0 104.278328 3219.0 109.08461 2640.0 127.797523 2947.0 202.08609 11486.0 217.153931 3313.0 406.056244 5430.0 421.082062 4449994.0 439.090973 5516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104305 PEPMASS=287.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methyl-1-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C14H14N4OS/c1-10-2-4-11(5-3-10)19-6-7-20-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18) INCHIAUX=YZBPKQBEEXHFCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104305 SCANS=1871 53.722309 3033.0 61.01107 7252.0 65.038979 15169.0 66.195168 3394.0 67.054497 7122.0 79.054329 21770.0 91.054138 63654.0 92.377983 3230.0 103.982132 3220.0 105.069908 35827.0 107.048729 6165.0 107.085381 323251.0 109.06472 14735.0 115.054024 16315.0 117.069771 50027.0 119.035278 20310.0 119.05986 6872.0 121.050774 86760.0 124.053047 3287.0 125.004013 3775.0 126.012131 25801.0 127.07093 3650.0 134.05864 6508.0 135.066711 42287.0 135.08017 503276.0 137.045517 5107.0 145.050247 14446.0 146.264572 3942.0 147.065979 14006.0 152.014923 315438.0 152.027115 25035.0 153.022751 1763575.0 178.4216 4151.0 179.038361 5878352.0 179.657837 4251.0 226.084061 17698.0 240.491287 3280.0 259.065063 54774.0 285.843567 4733.0 287.095428 7304827.0 288.35257 7826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104306 PEPMASS=285.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methyl-1-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C14H14N4OS/c1-10-2-4-11(5-3-10)19-6-7-20-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18) INCHIAUX=YZBPKQBEEXHFCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104306 SCANS=1872 57.87059 2533.0 58.898762 2418.0 63.924492 2205.0 69.258087 2283.0 71.827209 2204.0 74.214272 2532.0 74.607231 2279.0 107.050308 1190932.0 119.035927 3227.0 134.999222 2402.0 148.957077 4694.0 151.008453 125003.0 177.024307 1520342.0 185.397018 2831.0 210.053787 4753.0 216.989288 4038.0 239.891907 2759.0 244.983765 5855.0 264.991028 11485.0 284.893066 11952.0 284.98291 17334.0 285.081879 266955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104307 PEPMASS=309.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methyl-1-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C14H14N4OS/c1-10-2-4-11(5-3-10)19-6-7-20-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18) INCHIAUX=YZBPKQBEEXHFCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104307 SCANS=1873 53.924648 2271.0 73.889877 2664.0 73.947601 2652.0 92.373787 2662.0 104.279137 3535.0 118.644676 2547.0 124.854874 2333.0 155.621201 2668.0 180.855911 2763.0 309.077454 1100822.0 327.088531 4859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104308 PEPMASS=571.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methyl-1-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C14H14N4OS/c1-10-2-4-11(5-3-10)19-6-7-20-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18) INCHIAUX=YZBPKQBEEXHFCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104308 SCANS=1874 50.46978 2890.0 71.894524 3058.0 92.382339 2844.0 104.286774 3498.0 104.294601 2877.0 107.050331 19870.0 118.141373 2617.0 135.976318 2662.0 136.582428 2619.0 141.548767 2743.0 146.5271 2589.0 152.921463 4015.0 177.024094 33366.0 274.408813 3283.0 285.081482 42361.0 316.983917 5707.0 451.428497 3459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104309 PEPMASS=457.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vindoline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32 INCHI=InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1 INCHIAUX=CXBGOBGJHGGWIE-ACSXSLCXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104309 SCANS=1875 56.072128 3952.0 73.951958 4999.0 80.049637 5132.0 93.070213 31057.0 108.080551 22749.0 119.036186 57092.0 122.09613 99989.0 133.053024 6898.0 133.064743 31478.0 134.059769 49981.0 134.096237 7506.0 136.112152 39483.0 147.080124 6793.0 148.075272 62043.0 150.091095 6474.0 152.229599 4154.0 157.088348 21592.0 161.083313 76537.0 162.091125 234508.0 166.124405 4575.0 167.070465 16006.0 173.08342 101996.0 174.090866 87025.0 176.106674 17936.0 179.057266 149357.0 180.101486 5506.0 187.099167 9671.0 188.106766 9199853.0 188.774414 6724.0 189.114456 112401.0 190.122482 51968.0 193.069656 37656.0 193.088913 7310.0 194.080978 134681.0 200.106842 27054.0 202.085068 5221.0 202.121826 4975.0 207.088013 42268.0 212.105957 17346.0 213.114914 5330.0 214.084412 14564.0 215.116989 25466.0 216.102554 6084.0 216.1259 16819.0 220.09758 7021.0 220.705841 4999.0 222.088837 9591.0 222.112122 197606.0 225.062866 9606.0 228.101242 35254.0 230.117523 32113.0 231.113693 5839.0 232.096725 62809.0 239.078827 70768.0 253.132339 21855.0 256.096069 46956.0 258.112427 73080.0 266.95578 4829.0 272.12915 31772.0 274.106171 9367.0 276.124054 7119.0 281.164185 6500.0 282.172394 25558.0 283.181152 31806.0 288.120392 30648.0 290.14035 10490.0 295.178955 57720.0 309.193726 35016.0 317.129028 4654.0 319.18045 21759.0 337.190002 164174.0 347.173737 35312.0 353.151001 10296.0 355.200226 119623.0 365.185028 130332.0 367.16391 7484.0 368.171265 29403.0 379.201233 96725.0 383.193024 5083.0 397.211426 2639286.0 415.221313 20842.0 439.221588 192104.0 442.211121 18113.0 454.720825 16421.0 457.232483 14712835.0 459.763794 18200.0 459.833801 5464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104310 PEPMASS=439.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vindoline CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32 INCHI=InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1 INCHIAUX=CXBGOBGJHGGWIE-ACSXSLCXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104310 SCANS=1876 62.902279 3820.0 81.06987 17681.0 82.401527 4097.0 82.842583 3122.0 91.054131 7567.0 93.069969 104765.0 94.0653 4229.0 95.085373 7154.0 108.080139 5062.0 113.815247 3149.0 115.039131 23126.0 117.361267 3123.0 118.658463 3291.0 122.096207 297230.0 134.096222 4128.0 146.096222 4925.0 150.09137 7651.0 160.075439 3946.0 162.091019 7653.0 173.084442 5074.0 174.091232 58265.0 184.8423 3736.0 188.106689 382435.0 190.122314 3867.0 198.091782 5988.0 202.086426 31716.0 202.121979 7016.0 212.106583 46387.0 213.0793 4287.0 213.114807 63777.0 214.085129 7772.0 216.101334 4699.0 218.080612 3914.0 220.156174 3611.0 226.085678 5890.0 227.092728 3563.0 227.116486 4602.0 228.101578 95016.0 228.124878 6636.0 229.108337 3890.0 230.080811 29065.0 230.117218 49418.0 232.096344 335458.0 234.1129 5598.0 238.086105 18143.0 240.100861 49632.0 242.117554 14751.0 244.096222 4933.0 251.117599 5710.0 253.132812 139768.0 254.080887 6287.0 256.096375 227358.0 257.104279 4969.0 258.111847 251969.0 262.10788 5806.0 265.132568 4429.0 267.149139 5022.0 270.112335 18654.0 272.127441 179804.0 280.155579 5820.0 281.164307 19697.0 282.17215 82177.0 283.106506 6446.0 283.179565 131377.0 287.138611 4692.0 288.122101 65753.0 289.131561 4217.0 290.138306 63255.0 291.148743 30179.0 293.164856 12667.0 295.179718 67189.0 305.16449 4857.0 317.126465 5754.0 318.136597 4363.0 319.181305 26025.0 324.155609 3863.0 325.190704 14524.0 330.132874 39176.0 332.148956 49749.0 335.137482 4072.0 337.190399 23554.0 347.174683 44498.0 349.153229 6490.0 350.160522 6012.0 365.184814 211985.0 379.200745 507413.0 383.195923 50036.0 397.210724 20181.0 424.199432 4924.0 436.84375 6185.0 439.221771 5638430.0 441.618408 5839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104311 PEPMASS=315.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc3ccccc3s2)cc1OC INCHI=InChI=1S/C16H14N2O3S/c1-20-12-8-7-10(9-13(12)21-2)15(19)18-16-17-11-5-3-4-6-14(11)22-16/h3-9H,1-2H3,(H,17,18,19) INCHIAUX=ZAOVZQWTWKHZCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104311 SCANS=1877 53.655109 2945.0 79.054466 3406.0 103.675301 3415.0 126.031883 5323.0 147.043915 85836.0 154.665924 3463.0 155.070908 5971.0 157.984131 3783.0 165.054611 5978962.0 177.011261 6068.0 179.143127 3193.0 195.065155 753115.0 197.3358 4022.0 279.233154 11381.0 304.353333 3473.0 315.079834 1860144.0 315.122772 946008.0 315.19101 43152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104312 PEPMASS=313.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc3ccccc3s2)cc1OC INCHI=InChI=1S/C16H14N2O3S/c1-20-12-8-7-10(9-13(12)21-2)15(19)18-16-17-11-5-3-4-6-14(11)22-16/h3-9H,1-2H3,(H,17,18,19) INCHIAUX=ZAOVZQWTWKHZCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104312 SCANS=1878 50.36623 2629.0 56.734501 2722.0 57.97514 6680.0 92.47197 3005.0 122.556808 2963.0 134.006744 13581.0 148.010132 766832.0 149.017883 113275.0 149.030609 2652.0 162.877899 2954.0 174.956039 3004.0 176.777878 2556.0 183.472855 2761.0 195.000397 2982.0 209.348267 6054.0 239.030594 2904.0 242.986557 13883.0 261.309326 3525.0 267.06665 17614.0 268.984985 14359.0 269.039276 53347.0 281.083435 3007.0 283.018219 195962.0 283.058777 15712.0 283.321259 2927.0 292.983063 90624.0 297.033905 67279.0 298.041687 266760.0 313.065735 2386668.0 313.107117 220500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104313 PEPMASS=337.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc3ccccc3s2)cc1OC INCHI=InChI=1S/C16H14N2O3S/c1-20-12-8-7-10(9-13(12)21-2)15(19)18-16-17-11-5-3-4-6-14(11)22-16/h3-9H,1-2H3,(H,17,18,19) INCHIAUX=ZAOVZQWTWKHZCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104313 SCANS=1879 51.157211 2326.0 52.894939 2329.0 54.27758 2369.0 68.22673 2653.0 70.183052 2416.0 162.30191 2800.0 200.052094 2516.0 263.617065 3129.0 337.06192 3235609.0 337.104401 397066.0 355.074036 4532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104314 PEPMASS=383.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-ethoxy-4-propoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C22H22O6/c1-4-10-27-18-8-6-14(11-19(18)26-5-2)12-20-21(23)16-13-15(22(24)25-3)7-9-17(16)28-20/h6-9,11-13H,4-5,10H2,1-3H3/b20-12- INCHIAUX=QIJIXAJOACZAFM-NDENLUEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104314 SCANS=1880 50.909081 3156.0 52.434021 3390.0 66.686363 3313.0 67.054176 3410.0 82.749527 3234.0 96.565804 3132.0 99.848732 3148.0 107.048378 6443.0 121.027527 7951.0 123.043907 187019.0 123.054008 7117.0 131.049011 7005.0 135.043625 14861.0 136.221283 3844.0 137.022629 7153.0 137.059372 4168.0 145.063934 7894.0 147.007751 4629.0 149.059509 4004.0 151.074753 14326.0 161.022842 19552.0 165.018234 52536.0 165.053543 5195.0 165.090866 13329.0 167.084869 14189.0 179.033707 299757.0 179.084305 7751.0 181.20108 3715.0 189.054367 6474.0 195.079636 21347.0 197.06076 5648.0 201.054688 6775.0 203.070145 80869.0 205.049637 4548.0 209.05867 4476.0 211.072052 4552.0 213.089981 8221.0 219.065063 127912.0 221.057617 3677.0 223.075699 28294.0 225.053848 21470.0 226.062286 15231.0 229.085846 4382.0 231.063736 4285.0 232.072433 63516.0 236.045517 17086.0 239.069778 19626.0 243.064621 15669.0 251.07103 14853.0 253.049072 37305.0 253.076187 4985.0 254.056473 5313.0 257.080627 101812.0 263.033203 7236.0 263.06842 4560.0 267.064728 257675.0 281.043945 75873.0 281.079865 19320.0 283.062408 4761.0 284.029236 13526.0 284.064789 14920.0 285.074921 63127.0 294.050781 4368.0 295.059906 315671.0 295.095123 28375.0 296.062317 6110.0 298.046631 7499.0 309.075043 20977.0 311.054016 53764.0 312.061554 177035.0 313.070007 1552018.0 323.090759 24643.0 324.136078 7730.0 325.070709 7188.0 340.091827 33610.0 341.10144 1881972.0 355.116211 91463.0 383.148346 6223816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104315 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-ethoxy-4-propoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C22H22O6/c1-4-10-27-18-8-6-14(11-19(18)26-5-2)12-20-21(23)16-13-15(22(24)25-3)7-9-17(16)28-20/h6-9,11-13H,4-5,10H2,1-3H3/b20-12- INCHIAUX=QIJIXAJOACZAFM-NDENLUEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104315 SCANS=1881 72.154648 2690.0 73.956383 3527.0 92.380272 3109.0 123.042961 3209.0 123.591171 2654.0 130.146942 3345.0 134.036087 3174.0 159.93808 3345.0 179.033554 25246.0 185.402695 4126.0 239.069107 5538.0 252.041534 3919.0 253.049866 4029.0 255.064453 19698.0 256.072083 4101.0 267.062653 5317.0 280.034821 3064.0 281.044647 34101.0 281.077576 4992.0 283.059692 131556.0 284.033142 6316.0 284.066711 45730.0 286.047363 5359.0 294.050385 12573.0 295.059998 232894.0 297.074707 4069.0 311.054596 465205.0 312.062408 274602.0 313.069702 32686.0 321.075928 3580.0 323.09137 85430.0 325.070251 12047.0 339.086273 125904.0 340.093842 1273191.0 340.996124 3853.0 341.054962 5798.0 341.101593 146679.0 342.485809 3023.0 359.004761 13412.0 382.140839 1771776.0 383.148438 87161.0 608.930054 3160.0 758.680054 2952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104316 PEPMASS=397.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-1-(hydroxyimino)e thane CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(C)=NO)cc1OC INCHI=InChI=1S/C22H24N2O5/c1-13(24-25)16-11-21(28-4)20(27-3)10-15(16)8-18-17-12-22(29-5)19(26-2)9-14(17)6-7-23-18/h6-7,9-12,25H,8H2,1-5H3/b24-13+ INCHIAUX=PYOHLHVVJWGAPE-ZMOGYAJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104316 SCANS=1882 50.419281 4080.0 53.854321 4469.0 60.535049 5675.0 92.378258 5256.0 140.701294 4867.0 150.931259 4345.0 163.074432 4993.0 171.067551 23644.0 175.063309 5922.0 176.070389 17688.0 178.04863 5772.0 190.086243 100089.0 191.094742 25132.0 192.102036 20477.0 194.081512 32609.0 202.08609 326489.0 203.094254 71838.0 204.065491 24477.0 204.101791 28953.0 216.099701 6024.0 243.111237 5203.0 250.084885 6999.0 263.0914 7159.0 277.109711 5516.0 278.081146 34968.0 278.113312 6945.0 279.088379 34728.0 280.094391 9310.0 292.096527 34739.0 293.103424 129218.0 294.111694 210800.0 305.130219 6885.0 306.077301 10036.0 306.111084 111727.0 307.08493 7927.0 307.118774 56115.0 308.090942 20690.0 308.127441 115706.0 319.109406 30342.0 320.091217 17349.0 320.127502 45926.0 321.134796 201771.0 322.106842 4464068.0 323.114777 29970.0 324.12326 35344.0 331.108948 9133.0 333.12265 124262.0 334.104584 238126.0 335.102783 9498.0 335.144745 184686.0 336.086426 17205.0 336.122375 1023963.0 337.130188 2574634.0 338.138641 156490.0 339.109558 39877.0 340.153625 58193.0 347.138641 31003.0 348.123383 127906.0 349.118073 384463.0 350.137817 1242664.0 351.146179 69597.0 352.153778 937300.0 363.133331 1322486.0 364.153534 1960929.0 365.148987 1582939.0 379.16449 1014327.0 380.172638 10064.0 381.146301 9097.0 382.148773 44669.0 395.138275 37469.0 397.175171 22586882.0 399.227661 34963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104317 PEPMASS=419.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-1-(hydroxyimino)e thane CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(C)=NO)cc1OC INCHI=InChI=1S/C22H24N2O5/c1-13(24-25)16-11-21(28-4)20(27-3)10-15(16)8-18-17-12-22(29-5)19(26-2)9-14(17)6-7-23-18/h6-7,9-12,25H,8H2,1-5H3/b24-13+ INCHIAUX=PYOHLHVVJWGAPE-ZMOGYAJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104317 SCANS=1883 56.07312 2722.0 80.867523 2549.0 82.399193 3626.0 88.433884 2504.0 103.147926 2409.0 136.210281 2638.0 147.092484 2321.0 194.257675 2851.0 213.359985 2898.0 315.405273 2573.0 350.894135 3287.0 372.113342 2784.0 379.170685 4253.0 387.132538 14242.0 389.161469 4138.0 395.042877 2961.0 404.445129 3072.0 419.157043 1292598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104318 PEPMASS=307.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Na-Benzenolarginine ethylester CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CCCNC(=N)N)N=C(O)c1ccccc1 INCHI=InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) INCHIAUX=YQDHCCVUYCIGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104318 SCANS=1884 60.056149 32280.0 70.065468 697555.0 71.049477 821442.0 72.081047 64596.0 73.039902 5326.0 73.065224 4913.0 77.039322 20378.0 80.049622 5083.0 81.033913 4815.0 92.372864 5541.0 95.049683 7758.0 95.060364 268097.0 97.076157 43041.0 98.060081 92605.0 98.096107 8290.0 99.019127 4851.0 99.04406 60602.0 102.055077 7753.0 104.049377 49587.0 105.033417 4544942.0 112.086807 100208.0 113.070778 375972.0 114.054619 27375.0 114.102386 85020.0 115.076202 5087.0 115.086571 22982.0 116.070374 18024.0 116.106956 4841.0 122.059914 632395.0 123.045418 4843.0 123.055603 17396.0 123.116371 4925.0 124.039413 4310.0 126.09137 25137.0 127.075233 33273.0 130.097183 31179.0 131.05043 4591.0 141.065659 36956.0 141.102005 19871.0 142.049759 31011.0 142.086029 165785.0 144.101669 239230.0 145.085724 75705.0 150.091614 16728.0 158.093246 19144.0 159.076782 33804.0 169.097214 23170.0 170.081497 66850.0 173.107208 131327.0 174.091156 660583.0 176.107758 8104.0 184.107819 5128.0 186.12381 27390.0 187.107391 398665.0 192.10199 65459.0 200.116638 6331.0 200.146561 9960.0 201.101883 302858.0 202.085983 155622.0 202.106354 8928.0 216.112808 340950.0 219.112396 283973.0 220.096344 171336.0 230.116043 4704.0 234.149643 19181.0 244.107864 170312.0 247.143539 894087.0 248.127609 1898319.0 261.134064 98789.0 262.118256 184785.0 262.141052 5673.0 265.154236 76342.0 273.122864 243703.0 279.144287 81539.0 290.149261 2125275.0 306.16568 8820.0 307.17572 18126322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104319 PEPMASS=351.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Na-Benzenolarginine ethylester CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CCCNC(=N)N)N=C(O)c1ccccc1 INCHI=InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) INCHIAUX=YQDHCCVUYCIGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104319 SCANS=1885 67.779709 2766.0 92.383667 2957.0 118.659798 3127.0 120.045174 5225.0 126.083099 2794.0 136.21521 3396.0 146.939499 2345.0 209.941925 3090.0 217.098007 797144.0 259.119843 143519.0 259.142761 3263.0 305.161682 168733.0 341.871674 2631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104320 PEPMASS=305.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Na-Benzenolarginine ethylester CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CCCNC(=N)N)N=C(O)c1ccccc1 INCHI=InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) INCHIAUX=YQDHCCVUYCIGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104320 SCANS=1886 58.0406 2394.0 83.061409 2469.0 92.381157 4046.0 96.045303 5779.0 104.290939 3593.0 111.056129 5592.0 118.590492 2461.0 120.045441 42190.0 139.051224 5333.0 144.081894 23317.0 146.960815 18475.0 174.955978 81485.0 176.058868 3270.0 185.376984 2825.0 189.103012 11042.0 214.099304 6027.0 217.098145 2386632.0 259.119934 198686.0 263.140167 3735.0 304.914948 20182.0 618.706116 2665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104321 PEPMASS=329.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Na-Benzenolarginine ethylester CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CCCNC(=N)N)N=C(O)c1ccccc1 INCHI=InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) INCHIAUX=YQDHCCVUYCIGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104321 SCANS=1887 78.308434 2459.0 98.9842 49829.0 174.992035 20586.0 176.988953 4688.0 208.88298 2795.0 226.894379 3183.0 241.066956 3180.0 241.094467 77963.0 252.997299 5088.0 264.872467 13949.0 282.883209 4816.0 283.11615 77245.0 287.890564 2448.0 312.130829 3380.0 324.260468 2462.0 329.157867 1013778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104322 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=IFHXSMSQHPVVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104322 SCANS=1888 57.55798 2997.0 69.03373 4791.0 101.00293 15109.0 107.049232 60254.0 107.085388 3269.0 109.064003 5157.0 121.064743 22570.0 125.059418 20032.0 129.054337 4671.0 135.044083 599731.0 135.080505 8292.0 137.059769 206272.0 151.02562 6674.0 151.039001 150089.0 163.039093 69040.0 181.049103 28217.0 183.080185 4951.0 197.06015 4038.0 197.974594 5556.0 200.081985 5154.0 211.075684 7487.0 212.083664 4125.0 215.986923 4035.0 225.089722 5503.0 227.06868 4070.0 228.077927 36676.0 239.069672 32126.0 243.102722 37080.0 245.049149 3261.0 253.085846 4320.0 255.065216 7688.0 256.072876 298605.0 258.07724 5451.0 266.058258 5032.0 267.064453 86712.0 270.088013 7495.0 271.093842 4474.0 281.081512 5699.0 283.058685 5723.0 284.067474 401487.0 293.634674 3689.0 297.076599 5956.0 298.082428 5113.0 299.090973 13457987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104323 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=IFHXSMSQHPVVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104323 SCANS=1889 82.847557 2626.0 92.364693 3391.0 95.085571 3119.0 101.002541 3858.0 104.270897 3146.0 109.545578 2769.0 118.638023 3046.0 135.043945 33391.0 137.059662 30309.0 151.039291 28666.0 163.038834 26400.0 197.972321 3118.0 206.566528 2956.0 217.854065 2761.0 228.077194 13936.0 235.985947 3022.0 243.100266 4966.0 255.064529 4112.0 256.073029 74995.0 267.064636 15229.0 270.087585 11482.0 284.067352 195732.0 297.076202 3431.0 297.757263 4112.0 299.090668 4857238.0 301.056091 2882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104324 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=IFHXSMSQHPVVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104324 SCANS=1890 52.675369 1975.0 53.994781 2053.0 60.816761 2504.0 63.862339 2063.0 78.502792 2590.0 89.241203 2609.0 126.072983 2292.0 135.04361 4481.0 146.307755 2269.0 261.088837 10605.0 321.072571 953369.0 321.239166 81813.0 339.081787 8986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104325 PEPMASS=297.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=IFHXSMSQHPVVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104325 SCANS=1891 55.162491 2171.0 55.792252 2592.0 60.682388 2628.0 81.02092 2176.0 92.927963 2866.0 112.985703 18394.0 134.538101 2181.0 157.9823 2381.0 166.923569 2422.0 211.039734 31841.0 225.056015 71804.0 229.180954 4555.0 239.03447 13765.0 250.987671 3275.0 253.050446 24706.0 254.058853 57195.0 282.054047 34803.0 297.076935 405932.0 297.153107 275404.0 298.323029 2658.0 517.854187 2351.0 533.377563 2289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104326 PEPMASS=257.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C=CC(=O)c2ccc(O)cc2)c(C)n1 INCHI=InChI=1S/C15H16N2O2/c1-3-17-10-13(11(2)16-17)6-9-15(19)12-4-7-14(18)8-5-12/h4-10,18H,3H2,1-2H3/b9-6+ INCHIAUX=SFCUSJOYYNAHAS-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104326 SCANS=1892 56.341492 2958.0 65.038803 4165.0 67.331306 3127.0 74.202217 3235.0 80.049667 6287.0 82.065369 3679.0 91.053993 4763.0 92.049957 3963.0 94.065109 20362.0 94.413116 4067.0 95.060661 12769.0 107.048447 4515.0 107.060272 33243.0 108.080879 7081.0 109.075974 18118.0 111.091797 21430.0 118.064987 4388.0 119.049294 3431.0 120.043694 3520.0 121.028343 1318473.0 121.0755 37584.0 125.848244 3392.0 131.049271 13326.0 132.946091 3532.0 133.07608 53451.0 135.055115 392249.0 135.091507 140491.0 136.099014 3680.0 137.107224 249992.0 139.086533 17419.0 145.064774 5220.0 145.076263 32185.0 147.043716 59265.0 160.075165 6033.0 163.086441 1052909.0 184.075104 22365.0 186.091446 20901.0 187.087982 53990.0 188.070511 18537.0 211.086426 16990.0 212.070145 5744.0 213.101364 6058.0 214.085037 3693.0 215.117432 32103.0 216.101776 13667.0 229.096619 133613.0 229.133652 5662.0 239.117676 44339.0 240.099991 5557.0 256.057373 5511.0 257.127991 10239907.0 258.203033 4126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104327 PEPMASS=255.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C=CC(=O)c2ccc(O)cc2)c(C)n1 INCHI=InChI=1S/C15H16N2O2/c1-3-17-10-13(11(2)16-17)6-9-15(19)12-4-7-14(18)8-5-12/h4-10,18H,3H2,1-2H3/b9-6+ INCHIAUX=SFCUSJOYYNAHAS-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104327 SCANS=1893 53.301201 2082.0 55.02124 2042.0 73.029152 2890.0 92.395958 3022.0 93.034554 22734.0 104.303833 2963.0 107.061729 3025.0 108.021881 3865.0 133.040939 11787.0 133.065674 2968.0 135.092773 37492.0 146.048523 4068.0 161.071854 12381.0 185.048294 2762.0 211.13559 4299.0 226.075241 10668.0 227.082703 67796.0 255.114288 2207366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104328 PEPMASS=279.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C=CC(=O)c2ccc(O)cc2)c(C)n1 INCHI=InChI=1S/C15H16N2O2/c1-3-17-10-13(11(2)16-17)6-9-15(19)12-4-7-14(18)8-5-12/h4-10,18H,3H2,1-2H3/b9-6+ INCHIAUX=SFCUSJOYYNAHAS-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104328 SCANS=1894 66.748283 2626.0 80.947937 4890.0 104.293663 2897.0 149.023132 11674.0 199.988007 2229.0 255.872681 3213.0 279.110168 356657.0 279.15448 25162.0 297.119263 7881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104329 PEPMASS=511.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C=CC(=O)c2ccc(O)cc2)c(C)n1 INCHI=InChI=1S/C15H16N2O2/c1-3-17-10-13(11(2)16-17)6-9-15(19)12-4-7-14(18)8-5-12/h4-10,18H,3H2,1-2H3/b9-6+ INCHIAUX=SFCUSJOYYNAHAS-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104329 SCANS=1895 57.50375 2627.0 75.840813 2480.0 84.869926 2863.0 92.393127 3617.0 104.304382 3340.0 115.821228 3193.0 144.850952 2669.0 255.113541 36851.0 313.659882 2504.0 448.006104 2550.0 511.234894 5149.0 514.997192 2694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104330 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-benzylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1ccccc1 INCHI=InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2 INCHIAUX=AEIVRFFWQSJCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104330 SCANS=1896 53.74081 2142.0 61.152882 2210.0 73.973083 2422.0 77.537323 2420.0 104.066528 2504.0 112.98539 4188.0 118.68914 2540.0 125.939438 2423.0 138.319733 2177.0 179.108002 8718.0 179.347794 2466.0 207.081589 197508.0 207.102417 21889.0 223.076508 15279.0 230.98645 4752.0 251.071381 1633218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104331 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-benzylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1ccccc1 INCHI=InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2 INCHIAUX=AEIVRFFWQSJCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104331 SCANS=1897 51.488998 2950.0 51.821529 2624.0 57.425411 2406.0 71.32605 2711.0 79.054558 11065.0 84.804787 2659.0 91.054337 6553.0 95.049278 34124.0 96.04232 2450.0 96.083679 2515.0 97.45649 2601.0 98.984154 5127.0 107.04911 153448.0 118.663254 3936.0 121.028473 27751.0 136.226837 2552.0 147.043335 3379.0 175.03894 3816977.0 175.640961 3412.0 180.006348 2889.0 193.04982 5665.0 209.542252 3373.0 216.065353 6631.0 235.094299 3597.0 253.085663 1903328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104332 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-benzylchromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1ccccc1 INCHI=InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2 INCHIAUX=AEIVRFFWQSJCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104332 SCANS=1898 56.675331 2783.0 73.973839 3251.0 75.560768 2562.0 77.614609 2445.0 87.196327 2354.0 104.317596 3194.0 118.688599 3934.0 122.490097 2688.0 126.933533 2411.0 174.955994 5442.0 207.08046 10021.0 209.233978 11238.0 251.071533 158116.0 304.915466 3297.0 434.870636 5699.0 502.97168 3306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104333 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-benzylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1ccccc1 INCHI=InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2 INCHIAUX=AEIVRFFWQSJCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104333 SCANS=1899 55.306019 2321.0 59.99115 2526.0 61.998348 2440.0 87.450119 2096.0 104.300056 3492.0 104.498611 2238.0 122.092972 2328.0 136.228897 2401.0 166.528473 3222.0 209.661026 5245.0 240.016464 2795.0 274.557465 40895.0 275.067627 1515935.0 279.367462 2974.0 293.078033 3453.0 298.676025 2396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104334 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Negletein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O INCHI=InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 INCHIAUX=ZTHLHHDJRXJGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104334 SCANS=1900 62.458241 4309.0 71.261963 25728.0 71.274384 19121.0 91.444443 4283.0 92.375893 4213.0 97.063347 3959.0 103.054588 4442.0 105.03389 18497.0 118.655098 4592.0 123.008018 19839.0 138.088974 161578.0 168.0056 19208.0 183.029099 17833.0 186.016357 6788.0 215.202103 5707.0 225.052032 6136.0 239.070404 33634.0 240.232285 120184.0 242.056259 8606.0 253.049072 102304.0 267.062531 17684.0 270.052032 2779480.0 284.066681 20714.0 285.07547 29938826.0 285.288971 178161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104335 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Negletein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O INCHI=InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 INCHIAUX=ZTHLHHDJRXJGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104335 SCANS=1901 51.422581 2910.0 58.070221 3113.0 59.253651 2980.0 66.739632 2889.0 73.943977 3703.0 74.425949 2925.0 82.391747 3955.0 86.096786 3708.0 92.368118 3495.0 105.033333 4002.0 111.324944 3081.0 168.005005 5641.0 180.682297 3362.0 183.029053 3299.0 183.176529 3824.0 185.384064 4510.0 225.053543 5047.0 239.068497 5782.0 240.231827 108136.0 253.048264 38472.0 267.060913 4828.0 270.051697 1024240.0 283.836731 6561.0 284.066528 4775.0 285.075165 11322594.0 285.289154 166197.0 286.323669 4302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104336 PEPMASS=307.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Negletein CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O INCHI=InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 INCHIAUX=ZTHLHHDJRXJGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104336 SCANS=1902 57.079861 3302.0 59.575611 3054.0 66.739403 3628.0 68.110786 2962.0 76.453072 2847.0 82.393066 4441.0 119.130608 2961.0 121.547127 3119.0 153.875702 3552.0 292.032043 11842.0 305.672729 5710.0 306.049255 5152.0 307.057343 10715294.0 308.45343 5970.0 325.068329 56082.0 348.084595 91793.0 367.926971 3704.0 399.638763 3542.0 399.849884 3689.0 438.196625 3508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104337 PEPMASS=307.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Negletein CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O INCHI=InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 INCHIAUX=ZTHLHHDJRXJGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104337 SCANS=1903 66.738274 3077.0 82.394547 3804.0 104.281677 3297.0 190.139099 2859.0 279.303955 3138.0 292.030731 4138.0 307.057068 3629695.0 307.185852 97357.0 308.452393 2738.0 325.06723 18733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104338 PEPMASS=343.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl 3,4-dimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1OC INCHI=InChI=1S/C18H18N2O3S/c1-9-7-10(2)20-18-14(9)15(19)17(24-18)16(21)11-5-6-12(22-3)13(8-11)23-4/h5-8H,19H2,1-4H3 INCHIAUX=BMAZWWPDYCPMNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104338 SCANS=1904 50.477329 4319.0 68.176933 3417.0 72.840187 3112.0 81.492912 3077.0 82.397148 3783.0 124.065239 2900.0 136.201279 3340.0 151.025665 3445.0 162.037079 4377.0 165.05455 91513.0 165.86618 3436.0 177.048233 86201.0 178.056625 5656.0 179.063568 66129.0 205.042892 259668.0 227.075638 4815.0 240.233139 29636.0 254.06282 6080.0 255.071625 39030.0 266.063446 5437.0 269.072845 7969.0 270.058105 29201.0 282.057373 63174.0 283.065277 66570.0 285.070282 6472.0 296.038086 62134.0 298.076996 4117.0 299.084412 405562.0 309.068146 6076.0 310.052094 14864.0 311.084991 15294.0 312.068542 32693.0 313.063416 124358.0 314.072449 21275.0 324.970337 4183.0 325.065857 6495.0 327.079193 1728595.0 328.087036 442820.0 341.470154 8475.0 343.110596 12908977.0 344.765594 5725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104339 PEPMASS=365.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl 3,4-dimethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1OC INCHI=InChI=1S/C18H18N2O3S/c1-9-7-10(2)20-18-14(9)15(19)17(24-18)16(21)11-5-6-12(22-3)13(8-11)23-4/h5-8H,19H2,1-4H3 INCHIAUX=BMAZWWPDYCPMNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104339 SCANS=1905 65.713753 2444.0 82.39637 2941.0 92.375298 2632.0 104.281776 2950.0 209.158035 5330.0 364.080353 4366.0 365.092377 322088.0 365.230255 9252.0 365.27536 6807.0 383.103973 12498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104340 PEPMASS=225.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxychalcone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ INCHIAUX=UAHGNXFYLAJDIN-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104340 SCANS=1906 50.480148 2649.0 81.48661 2331.0 101.949867 101423.0 103.054176 54169.0 105.033432 3279.0 107.049362 26131.0 107.409203 2305.0 119.049004 15666.0 119.960388 45533.0 121.028427 293335.0 131.04921 697770.0 137.970596 18795.0 142.976151 29501.0 147.043915 92419.0 156.975479 4403.0 157.984756 2892.0 160.971771 4300.0 160.986938 135301.0 166.065521 14386.0 178.997437 36889.0 179.085556 28965.0 183.091446 26115.0 184.002945 30656.0 194.742889 2399.0 197.096237 4687.0 199.585983 2576.0 200.971252 3149.0 201.972794 27691.0 202.013336 3291.0 207.080276 57631.0 225.090973 1821231.0 225.135925 140251.0 225.196106 14467.0 312.293152 2268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104341 PEPMASS=223.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxychalcone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ INCHIAUX=UAHGNXFYLAJDIN-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104341 SCANS=1907 62.648769 36618.0 82.422272 52342.0 92.027527 229571.0 93.034103 521729.0 106.443497 38621.0 108.022003 46057.0 117.03447 521536.0 181.065369 209351.0 193.066177 70008.0 195.081421 263760.0 221.059097 51319.0 222.069366 219086.0 222.20752 201832.0 223.076416 202524944.0 223.949799 203426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104342 PEPMASS=225.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxychalcone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ INCHIAUX=UAHGNXFYLAJDIN-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104342 SCANS=1908 65.039337 14511.0 77.03933 23254.0 79.054588 115765.0 79.647087 10839.0 91.054604 24521.0 92.360062 14535.0 103.05426 1752003.0 107.049217 520141.0 111.044144 12232.0 119.049347 369650.0 121.028526 6841020.0 131.049316 15351766.0 147.044174 1965452.0 165.069763 46913.0 176.31871 15547.0 178.079163 20909.0 179.085556 711389.0 193.098389 22999.0 197.095993 163433.0 201.97377 12420.0 207.080658 1151142.0 210.068359 115645.0 224.081039 16877.0 225.091141 35521380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104343 PEPMASS=223.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxychalcone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ INCHIAUX=UAHGNXFYLAJDIN-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104343 SCANS=1909 52.397469 15368.0 53.107941 13114.0 78.439331 15489.0 92.027733 94963.0 92.368851 21218.0 93.034401 277228.0 104.277893 18150.0 117.034592 261911.0 118.639557 16914.0 136.196426 19621.0 181.065826 148317.0 193.066132 32585.0 195.080505 130377.0 199.075241 23904.0 204.058334 25288.0 209.738144 36335.0 222.068542 78309.0 222.208694 36344.0 223.076706 74564064.0 223.95047 22720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104344 PEPMASS=447.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxychalcone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ INCHIAUX=UAHGNXFYLAJDIN-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104344 SCANS=1910 82.420097 3279.0 89.128387 2194.0 90.788551 2572.0 92.398537 2291.0 104.313133 4421.0 136.245682 2751.0 146.961411 6082.0 174.956085 141124.0 207.829391 15531.0 223.076431 81875.0 242.943604 92010.0 257.132599 2470.0 277.945923 5633.0 303.912964 2243.0 310.930969 48727.0 339.2099 2423.0 378.917999 21721.0 429.272339 2755.0 446.986694 13181.0 606.930969 2646.0 789.234497 2954.0 896.485718 3124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104345 PEPMASS=297.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C18H17FN2O/c1-12-15(16-4-2-3-5-17(16)21-12)10-11-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=QIEJNWZVUOGSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104345 SCANS=1911 60.448441 2689.0 62.405762 2661.0 68.349197 3259.0 70.490173 2696.0 82.419708 3919.0 104.311729 3385.0 118.682243 3441.0 123.024117 184441.0 124.027473 3449.0 130.06572 3918.0 130.51413 2950.0 132.080688 6521.0 140.050705 5109.0 143.073425 38735.0 157.088348 16859.0 157.583313 3890.0 158.096603 6801871.0 166.06633 155875.0 166.082397 4469.0 186.921463 4411.0 187.758072 3421.0 214.916504 3435.0 232.928436 43609.0 250.938049 18499.0 255.945038 6264.0 262.102112 6557.0 279.230042 5199.0 280.11264 67768.0 296.989258 12842.0 297.139709 1037127.0 299.060699 14565.0 380.762421 3282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104346 PEPMASS=319.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C18H17FN2O/c1-12-15(16-4-2-3-5-17(16)21-12)10-11-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=QIEJNWZVUOGSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104346 SCANS=1912 55.785149 2378.0 60.132111 2720.0 60.864471 2692.0 66.754784 3040.0 73.965942 3616.0 85.67823 2899.0 103.82338 2870.0 152.032349 2905.0 173.889023 2773.0 288.203186 3421.0 301.827423 3404.0 317.650543 6459.0 319.121552 6876321.0 320.602844 5860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104347 PEPMASS=295.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C18H17FN2O/c1-12-15(16-4-2-3-5-17(16)21-12)10-11-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=QIEJNWZVUOGSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104347 SCANS=1913 73.975739 3388.0 92.403732 3807.0 95.030548 5640.0 104.315247 5261.0 104.737244 3088.0 112.67804 2968.0 130.066086 19542.0 138.036026 3208247.0 144.081787 6113.0 144.316391 3310.0 158.978134 5849.0 160.401886 2954.0 164.927139 17284.0 180.987457 3226.0 183.310287 3667.0 209.853012 6741.0 230.985809 114555.0 254.986023 13082.0 274.99353 7131.0 293.078461 2768.0 295.125214 5779723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104348 PEPMASS=341.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C18H17FN2O/c1-12-15(16-4-2-3-5-17(16)21-12)10-11-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=QIEJNWZVUOGSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104348 SCANS=1914 53.92981 2189.0 61.699131 2309.0 63.095169 2466.0 67.840736 2161.0 72.215607 2362.0 74.857407 2447.0 82.422157 2616.0 86.487846 2117.0 87.031113 2122.0 90.915604 2191.0 104.313843 2334.0 107.640984 2150.0 135.686127 2350.0 138.036133 83310.0 192.989548 9378.0 204.989487 2686.0 230.986557 3581.0 236.996017 3579.0 254.986664 24140.0 295.125336 338756.0 298.583313 2531.0 320.97821 32372.0 340.9841 50797.0 341.112427 4163.0 341.234772 9545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104349 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxy-1-(1,2,3,4-tetrahydrobeta-carbolinyl)benzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NCCc3c2[nH]c2ccccc32)c1OC INCHI=InChI=1S/C19H20N2O2/c1-22-16-9-5-7-14(19(16)23-2)17-18-13(10-11-20-17)12-6-3-4-8-15(12)21-18/h3-9,17,20-21H,10-11H2,1-2H3 INCHIAUX=YQAZPQFCMIGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104349 SCANS=1915 53.426071 4249.0 55.026402 3959.0 66.734787 4670.0 69.978844 4665.0 72.930481 4235.0 73.524979 6947.0 73.528763 5165.0 75.044319 22984.0 117.070221 5391.0 118.63903 6437.0 121.06498 11059.0 130.065125 600659.0 136.051773 144157.0 136.196014 5244.0 137.059784 31001.0 139.074768 6179.0 142.065475 30183.0 143.073959 26071.0 144.080719 8172636.0 144.534546 5371.0 149.058807 42110.0 151.062958 20641.0 151.074966 171681.0 151.088577 5604.0 154.065125 9540.0 158.083298 40730.0 160.051651 18481.0 161.084442 7156.0 166.086105 645054.0 171.092178 30699.0 175.075165 77981.0 180.07869 5746.0 192.100769 7235.0 204.082016 19596.0 205.088486 26568.0 206.096573 24489.0 216.081345 21272.0 217.08786 91794.0 218.09552 44035.0 220.109909 42015.0 233.083466 153903.0 234.091125 63541.0 235.100464 7728.0 236.107864 23296.0 246.091919 5690.0 247.097946 48682.0 248.106552 818414.0 249.114273 727942.0 250.086182 172746.0 250.122391 23560.0 251.095413 8817.0 253.125153 9435.0 260.105896 8715.0 261.114716 39526.0 263.103455 9553.0 264.101105 260497.0 265.109436 392615.0 266.117188 1315365.0 276.10434 7210.0 277.110809 20891.0 278.116455 82482.0 278.909607 11169.0 279.124756 7371.0 280.132812 20085474.0 281.364044 20981.0 292.132385 516994.0 309.159119 10496337.0 310.587891 6316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104350 PEPMASS=617.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxy-1-(1,2,3,4-tetrahydrobeta-carbolinyl)benzene CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NCCc3c2[nH]c2ccccc32)c1OC INCHI=InChI=1S/C19H20N2O2/c1-22-16-9-5-7-14(19(16)23-2)17-18-13(10-11-20-17)12-6-3-4-8-15(12)21-18/h3-9,17,20-21H,10-11H2,1-2H3 INCHIAUX=YQAZPQFCMIGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104350 SCANS=1916 83.555641 3162.0 107.544662 2857.0 118.652252 2608.0 144.080887 24544.0 145.14447 2616.0 168.567734 3271.0 228.668213 3156.0 266.115875 3918.0 280.132538 60987.0 309.159515 121712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104351 PEPMASS=383.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Reserpiline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12?,16-,17?,20-/m0/s1 INCHIAUX=KXEMQEGRZWUKJS-OYAHXXTFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104351 SCANS=1917 52.884529 3532.0 55.943069 3661.0 56.049969 75383.0 62.121189 5607.0 68.04998 7448.0 70.065613 8045.0 77.039291 3582.0 80.035851 3939.0 80.049667 4084.0 84.080971 33722.0 88.969643 3986.0 91.053963 5020.0 92.361214 4427.0 95.049263 9640.0 108.080544 64212.0 111.215347 4161.0 113.092796 4122.0 119.884933 4058.0 123.044289 5727.0 124.039291 30743.0 130.065292 6699.0 131.072815 33394.0 133.065109 5238.0 136.07399 4514.0 136.187927 5876.0 142.065109 10666.0 143.072952 73458.0 144.080505 48132.0 146.09697 5033.0 147.068924 4248.0 147.080688 36878.0 147.658325 4430.0 148.075775 17150.0 150.091431 4162.0 153.054382 21953.0 155.070648 5838.0 159.067642 216991.0 160.075928 57776.0 161.083054 4758.0 162.076157 5753.0 162.091095 158049.0 167.070038 43669.0 173.083969 19564.0 173.499252 6641.0 174.091248 9230044.0 174.686844 7643.0 178.086136 301188.0 179.070709 6361.0 186.091187 68724.0 187.100021 8259.0 188.107132 70583.0 190.086044 302437.0 197.083023 5065.0 198.090652 6667.0 199.098969 23951.0 200.106628 123063.0 201.102676 6936.0 204.101486 8186.0 208.096329 102459.0 210.093369 16363.0 210.112167 463140.0 212.107254 71384.0 215.116959 10434.0 222.112198 2168570.0 229.132858 110104.0 237.111938 6503.0 238.120865 4901.0 252.138977 66393.0 253.135803 7123.0 264.137573 22899.0 266.152008 6836.0 281.163147 75527.0 282.111938 16052.0 283.179321 5925.0 294.149017 9441.0 306.148254 5102.0 307.143738 22359.0 322.142914 20358.0 323.177246 15888.0 334.141266 8343.0 351.16922 145588.0 354.168335 22927.0 365.187531 7209.0 366.170563 17358.0 368.170593 7167.0 381.269928 18754.0 382.188934 5052.0 383.195862 14275071.0 385.136292 19172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104352 PEPMASS=382.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Reserpiline CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12?,16-,17?,20-/m0/s1 INCHIAUX=KXEMQEGRZWUKJS-OYAHXXTFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104352 SCANS=1918 55.00872 2385.0 66.731552 2798.0 104.266197 3610.0 129.764618 2602.0 136.075516 4507.0 145.023529 2902.0 153.054382 2657.0 174.091278 33493.0 199.085342 4001.0 200.093994 10563.0 213.101517 6656.0 214.109131 45753.0 222.111969 18403.0 227.117325 13363.0 228.122604 24513.0 238.110626 4628.0 239.118225 20281.0 246.111145 5363.0 251.117615 72375.0 253.133057 215166.0 254.140579 17506.0 279.147614 15618.0 280.15332 9783.0 281.16449 79087.0 295.106506 19897.0 295.141357 5621.0 295.180389 3695.0 296.112305 23600.0 297.124634 4449.0 309.122253 3467.0 322.164917 3591.0 323.136963 5106.0 323.174683 24899.0 325.154114 14546.0 339.16922 16984.0 349.154297 12354.0 350.158203 17035.0 354.191223 14198.0 365.185516 12220.0 367.164703 233694.0 381.180176 469709.0 382.186127 2045396.0 383.196106 72105.0 479.316895 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104353 PEPMASS=427.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Reserpiline CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12?,16-,17?,20-/m0/s1 INCHIAUX=KXEMQEGRZWUKJS-OYAHXXTFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104353 SCANS=1919 66.19339 2229.0 66.742897 2797.0 366.160278 5296.0 381.183807 31144.0 427.189087 10242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104354 PEPMASS=417.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Reserpiline CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12?,16-,17?,20-/m0/s1 INCHIAUX=KXEMQEGRZWUKJS-OYAHXXTFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104354 SCANS=1920 51.562698 2104.0 65.941963 2335.0 66.748253 2698.0 73.960442 2329.0 82.406593 2627.0 157.550491 2204.0 180.915695 2594.0 183.169647 2355.0 238.090439 2483.0 246.194626 2363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104355 PEPMASS=381.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Reserpiline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12?,16-,17?,20-/m0/s1 INCHIAUX=KXEMQEGRZWUKJS-OYAHXXTFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104355 SCANS=1921 53.395119 2137.0 62.332909 2344.0 62.340919 2212.0 69.125076 2493.0 93.303093 2826.0 101.024483 3973.0 110.518761 2425.0 112.852081 2585.0 118.654381 3270.0 122.495361 2407.0 127.040024 36195.0 128.514145 2363.0 158.223572 2331.0 170.061523 2611.0 173.048523 3051.0 174.956177 4579.0 176.960922 3556.0 266.910675 2822.0 306.139221 11598.0 366.117035 2583.0 366.158813 278097.0 381.183105 659470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104356 PEPMASS=262.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=oxolinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104356 SCANS=1922 52.3857 65517.0 63.20414 72980.0 65.522331 266386.0 66.749924 67649.0 67.660042 59918.0 74.263008 51636.0 82.406487 58824.0 89.825974 65025.0 118.667488 79726.0 121.379913 66702.0 138.851135 64937.0 138.865936 63657.0 146.059784 97944.0 148.038376 81260.0 158.059418 147205.0 176.069199 90233.0 188.033279 80570.0 188.070648 69473.0 200.070892 235852.0 207.905411 358339.0 214.014145 106520.0 215.021378 418600.0 216.029205 667201.0 216.064026 623084.0 217.074295 136061.0 234.039734 942509.0 244.059845 76503936.0 262.070374 357210720.0 264.072937 482599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104357 PEPMASS=284.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=oxolinic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104357 SCANS=1923 54.005032 2741.0 62.26041 2119.0 62.884399 2294.0 66.746353 3511.0 112.774467 2558.0 117.105293 2407.0 129.512589 2728.0 131.14769 2808.0 240.062424 16963.0 260.932037 4772.0 284.052307 2556430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104358 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chelidonine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 INCHI=InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 INCHIAUX=GHKISGDRQRSCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104358 SCANS=1924 52.602032 6374.0 76.982964 5844.0 77.713799 14534.0 77.717918 8520.0 85.687767 7257.0 118.656052 10683.0 121.378448 7060.0 131.049225 25946.0 133.029297 22301.0 135.043884 1504948.0 136.211075 7740.0 143.048996 112858.0 148.050797 10437.0 149.022858 79898.0 149.059586 65792.0 151.03833 47115.0 159.043777 115391.0 161.059586 547416.0 163.038742 942387.0 173.059464 276447.0 175.038361 54008.0 176.070282 235626.0 187.039291 90566.0 187.05571 12258.0 188.070297 439122.0 189.069244 79157.0 201.053619 15837.0 207.081497 49346.0 217.064255 203277.0 219.079483 26788.0 235.075027 184642.0 237.054916 13032.0 237.090073 254811.0 245.059372 254181.0 246.068695 9514.0 247.074936 3671355.0 249.09201 52046.0 251.069275 27445.0 263.070129 113161.0 265.085114 696252.0 267.064667 46012.0 275.069702 14905938.0 277.08252 59366.0 279.067352 27087.0 281.082153 16196.0 293.079956 546277.0 295.095703 1237658.0 305.080139 4679742.0 307.096039 84276.0 323.090759 4593325.0 334.104156 34620.0 336.122406 1229690.0 352.418549 11189.0 354.132935 38722892.0 355.861816 9502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104359 PEPMASS=336.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chelidonine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 INCHI=InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 INCHIAUX=GHKISGDRQRSCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104359 SCANS=1925 55.714981 2741.0 64.998581 2713.0 95.782051 2711.0 111.387909 2582.0 128.424469 2626.0 135.043442 4178.0 136.220139 2996.0 161.059052 3671.0 176.070557 40900.0 188.070541 122945.0 189.070633 4941.0 197.974411 2813.0 209.900391 6359.0 217.064194 16614.0 217.633636 3181.0 235.074173 5483.0 245.059448 13119.0 247.045853 4570.0 247.07515 190552.0 275.069855 872974.0 277.085907 4532.0 293.078522 5865.0 294.953857 4626.0 305.080292 780094.0 307.097748 21326.0 312.910248 4242.0 330.919342 3179.0 334.107574 12956.0 336.122528 1993763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104360 PEPMASS=322.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)C)s2)c1 INCHI=InChI=1S/C15H19N3O3S/c1-9(2)5-13-17-18-15(22-13)16-14(19)10-6-11(20-3)8-12(7-10)21-4/h6-9H,5H2,1-4H3,(H,16,18,19) INCHIAUX=LFHPZXGAKBLCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104360 SCANS=1926 53.039108 4543.0 57.070419 8138.0 79.05394 4873.0 84.080917 77168.0 94.041542 3854.0 104.306862 3175.0 109.064392 8012.0 122.03582 67306.0 125.059624 17124.0 134.858673 3159.0 137.059753 39859.0 139.032669 3938.0 150.031631 4047.0 155.069992 618952.0 159.057999 30257.0 164.070007 7672.0 165.054398 5330260.0 165.604935 4621.0 178.086197 7754.0 180.065079 56520.0 184.053802 67092.0 263.138397 33826.0 284.989868 3871.0 302.057953 4330.0 307.097198 6221.0 320.629639 5163.0 322.121124 6370639.0 323.620422 4990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104361 PEPMASS=344.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)C)s2)c1 INCHI=InChI=1S/C15H19N3O3S/c1-9(2)5-13-17-18-15(22-13)16-14(19)10-6-11(20-3)8-12(7-10)21-4/h6-9H,5H2,1-4H3,(H,16,18,19) INCHIAUX=LFHPZXGAKBLCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104361 SCANS=1927 67.462143 2399.0 73.966042 3082.0 92.395638 3629.0 99.800453 2301.0 102.487717 2669.0 105.79911 2283.0 122.267822 2347.0 136.235275 2865.0 158.008011 3033.0 158.08461 2511.0 160.074173 4429.0 209.904739 9112.0 211.733368 2662.0 263.736725 2763.0 344.103119 1679627.0 362.065918 4404.0 362.113983 9937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104362 PEPMASS=320.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)C)s2)c1 INCHI=InChI=1S/C15H19N3O3S/c1-9(2)5-13-17-18-15(22-13)16-14(19)10-6-11(20-3)8-12(7-10)21-4/h6-9H,5H2,1-4H3,(H,16,18,19) INCHIAUX=LFHPZXGAKBLCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104362 SCANS=1928 52.895889 2257.0 57.975052 11133.0 58.576309 2631.0 68.324913 2302.0 95.014221 2784.0 115.525742 2759.0 118.691368 2489.0 120.684563 2753.0 158.0159 5381.0 161.588776 2845.0 190.038345 105617.0 204.293457 3600.0 205.061905 1517737.0 213.504822 2774.0 225.582779 2869.0 276.07251 3047.0 305.083923 62816.0 320.107483 2792441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104363 PEPMASS=301.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2-dimethyl-4-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1C INCHI=InChI=1S/C15H16N4OS/c1-10-3-4-12(7-11(10)2)20-5-6-21-15-13-14(17-8-16-13)18-9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18,19) INCHIAUX=RWXGKYVUKBIQCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104363 SCANS=1929 92.386909 2871.0 93.070068 3064.0 104.298347 3027.0 105.069763 9861.0 118.671623 3676.0 120.297523 2451.0 121.050842 13957.0 121.064903 4824.0 121.100906 61019.0 123.080116 3587.0 131.085373 4740.0 131.544708 2808.0 135.066498 4350.0 147.509552 2903.0 149.09584 148129.0 152.014877 47880.0 152.02774 5168.0 153.022705 324984.0 162.595627 2750.0 179.038345 1702161.0 240.099182 3844.0 273.08139 12158.0 274.274506 2882.0 290.176697 2964.0 301.110992 2171884.0 461.781555 2767.0 575.063965 3182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104364 PEPMASS=299.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2-dimethyl-4-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1C INCHI=InChI=1S/C15H16N4OS/c1-10-3-4-12(7-11(10)2)20-5-6-21-15-13-14(17-8-16-13)18-9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18,19) INCHIAUX=RWXGKYVUKBIQCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104364 SCANS=1930 53.68779 2502.0 59.030998 2556.0 92.400368 3151.0 104.310471 3126.0 117.021133 3896.0 119.036186 6040.0 121.065712 1967847.0 150.000427 6122.0 151.008133 236264.0 169.958038 3095.0 177.02388 2743610.0 177.642151 3512.0 186.805862 3004.0 204.988327 5358.0 232.983673 5995.0 258.981537 4110.0 270.980133 5362.0 277.127472 3375.0 278.986725 13126.0 298.97644 23761.0 299.096893 632899.0 310.654724 3016.0 314.141968 2795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104365 PEPMASS=323.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2-dimethyl-4-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1C INCHI=InChI=1S/C15H16N4OS/c1-10-3-4-12(7-11(10)2)20-5-6-21-15-13-14(17-8-16-13)18-9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18,19) INCHIAUX=RWXGKYVUKBIQCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104365 SCANS=1931 51.310249 2262.0 53.8255 2223.0 60.675621 2477.0 65.680428 2642.0 82.4058 2538.0 108.489464 2336.0 111.100754 2387.0 137.057037 9452.0 157.982864 2497.0 191.802567 2801.0 193.083588 5521.0 202.541412 2598.0 249.108978 4001.0 323.093048 1825378.0 341.102386 12510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104366 PEPMASS=599.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2-dimethyl-4-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1C INCHI=InChI=1S/C15H16N4OS/c1-10-3-4-12(7-11(10)2)20-5-6-21-15-13-14(17-8-16-13)18-9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18,19) INCHIAUX=RWXGKYVUKBIQCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104366 SCANS=1932 52.07135 2657.0 62.107891 3160.0 76.317543 2987.0 76.323013 2389.0 82.41967 4016.0 92.399803 2799.0 102.153793 2576.0 117.220863 2578.0 121.065773 15264.0 121.971779 2945.0 125.386093 2442.0 152.548615 2883.0 177.023788 14368.0 210.056931 5945.0 299.097351 38696.0 448.924438 2770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104367 PEPMASS=233.657 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-N-(4-meth oxyphenyl)acetamide CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H39N3O3/c1-4-30(5-2)23-13-9-21(10-14-23)27-25-8-6-7-17-28(25,33)18-19-31(27)20-26(32)29-22-11-15-24(34-3)16-12-22/h9-16,25,27,33H,4-8,17-20H2,1-3H3,(H,29,32) INCHIAUX=ATAIQLAAFSDANW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104367 SCANS=1933 53.281349 4808.0 55.054729 8091.0 56.050091 4730.0 58.065571 5081.0 60.04475 16309.0 65.038857 18799.0 67.054604 1269356.0 68.057823 26820.0 74.096428 4605.0 79.054451 236282.0 81.070038 114614.0 82.06514 14656.0 84.959618 4451.0 87.660378 3623.0 89.072853 7231.0 91.054359 8295.0 92.049477 9894.0 93.057564 9042.0 93.069923 196923.0 95.072983 226109.0 95.084122 6701.0 95.574577 9328.0 96.080803 838048.0 96.582642 47781.0 98.162437 4048.0 105.06958 6960.0 106.064972 8024.0 107.085617 50108.0 107.583076 5874.0 108.044533 18315.0 108.080582 23594.0 109.052368 9277.0 109.101112 1125711.0 110.104446 36807.0 113.583 64120.0 116.593773 7250.0 117.977577 4863.0 118.064667 5083.0 119.085083 4786.0 119.5839 4230.0 120.59082 16953.0 121.064537 15686.0 121.088783 37680.0 121.100922 139729.0 122.059769 6872.0 122.09626 57958.0 123.067711 321047.0 124.075607 1917811.0 125.078888 52667.0 127.088257 48669.0 127.598457 19466.0 128.096039 5573.0 132.079193 5468.0 133.075592 5701.0 133.599182 46538.0 134.06012 42373.0 134.096115 111227.0 134.599686 68865.0 134.607285 46844.0 135.104111 190035.0 135.605789 7565.0 136.075607 4184388.0 137.079224 127807.0 142.093826 31552.0 143.11969 60482.0 147.103378 5216.0 148.099426 19913.0 148.111862 84200.0 149.119766 7761943.0 149.621384 751714.0 150.127396 71893.0 152.070694 4211.0 156.588043 5301.0 157.618515 8382.0 158.110748 7399.0 158.124969 160203.0 158.626373 20577.0 160.09906 84395.0 160.112228 8165.0 161.107117 610695.0 161.599442 22566.0 162.054703 22411.0 162.114273 230291.0 162.127625 450380.0 163.116165 31225.0 163.132294 8702.0 164.070038 82438.0 165.077454 15808.0 169.632874 45476.0 170.604416 1507680.0 171.105728 142458.0 175.038361 5514.0 175.086288 61242.0 175.122177 7764.0 176.070389 4182.0 176.143738 9013.0 177.138382 720483.0 177.612579 4593.0 177.895706 4362.0 178.141174 34772.0 179.154007 7732.0 181.096863 34678.0 182.108292 8718.0 183.115601 15535.0 184.110046 32487.0 185.119217 23254.0 189.138275 180505.0 190.145905 91666.0 191.081863 6372.0 191.153595 75212.0 193.096939 3102209.0 194.100479 141166.0 198.127365 191662.0 198.147888 7927.0 199.133408 19740.0 200.141068 5983.0 207.148148 68204.0 210.131439 4809.0 210.634644 4874.0 210.9496 9364.0 212.142899 90922.0 213.149323 4769.0 214.158691 5372.0 217.133728 40061.0 224.144348 7597.0 224.651199 1294953.0 225.152802 217415.0 226.158524 406332.0 227.16629 987846.0 228.170685 105082.0 233.654663 5429.0 239.166718 28593.0 240.174271 19558.0 241.16922 59020.0 242.189377 18783.0 245.166061 5923.0 254.190323 67223.0 255.186234 7433.0 256.205444 5040484.0 257.20874 455072.0 257.234802 5411.0 266.18988 4809.0 268.205811 367147.0 269.200989 251849.0 270.202332 9080.0 272.200348 6394.0 283.17984 7694.0 283.214813 6491.0 285.232239 43935.0 287.247437 5285.0 297.23172 597900.0 298.234375 68229.0 312.170715 48630.0 315.242065 16466.0 340.201141 1476097.0 341.204559 145542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104368 PEPMASS=466.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-N-(4-meth oxyphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H39N3O3/c1-4-30(5-2)23-13-9-21(10-14-23)27-25-8-6-7-17-28(25,33)18-19-31(27)20-26(32)29-22-11-15-24(34-3)16-12-22/h9-16,25,27,33H,4-8,17-20H2,1-3H3,(H,29,32) INCHIAUX=ATAIQLAAFSDANW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104368 SCANS=1934 50.92815 3295.0 56.049938 295185.0 56.053101 9861.0 60.542759 3854.0 64.80677 3410.0 72.917473 3361.0 79.699837 3872.0 80.050537 3698.0 81.09095 4043.0 82.707542 4138.0 84.044678 35151.0 107.224121 3397.0 108.846947 3751.0 110.33371 3532.0 119.085327 20066.0 123.937889 4316.0 124.075607 336687.0 133.430832 4882.0 134.096252 484704.0 136.075623 1157238.0 136.224503 3541.0 147.104065 15625.0 148.111816 48922.0 149.120544 5503.0 150.091217 202808.0 150.127792 24682.0 160.111389 27238.0 162.127563 1276975.0 163.086182 3994.0 164.070984 16589.0 172.11203 4734.0 174.092133 4372.0 175.086716 8966.0 178.122314 6469.0 181.096817 83461.0 187.13562 6523.0 189.101883 17498.0 193.096985 500635.0 207.112579 871634.0 214.159363 6304.0 227.167084 20633.0 230.152527 4627.0 231.161316 174050.0 231.186203 7433.0 242.18898 7604.0 245.176773 56372.0 256.205688 135564.0 257.176453 62179.0 258.185974 7053.0 260.20047 6355657.0 261.627319 4100.0 268.206024 22341.0 272.200195 59794.0 274.215942 692840.0 286.215973 365883.0 297.233276 6710.0 299.174744 289682.0 315.241943 39861.0 317.185394 319678.0 400.234924 3920.0 439.857239 4282.0 448.295013 149948.0 466.305695 4918047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104369 PEPMASS=500.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-N-(4-meth oxyphenyl)acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H39N3O3/c1-4-30(5-2)23-13-9-21(10-14-23)27-25-8-6-7-17-28(25,33)18-19-31(27)20-26(32)29-22-11-15-24(34-3)16-12-22/h9-16,25,27,33H,4-8,17-20H2,1-3H3,(H,29,32) INCHIAUX=ATAIQLAAFSDANW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104369 SCANS=1935 70.627434 2510.0 92.394463 4325.0 158.004349 2769.0 570.076294 2484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104370 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 INCHIAUX=XRQSPUXANRGDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104370 SCANS=1936 54.523499 4056.0 54.907558 4578.0 57.260441 4877.0 61.348789 7615.0 63.275982 26230.0 73.945778 7007.0 98.984337 7928.0 104.273109 6928.0 108.022034 13674.0 129.033691 14127.0 136.016541 26539.0 151.038589 23141.0 169.050156 7760.0 210.06662 35689.0 213.587326 7805.0 237.056122 47988.0 238.062012 7258152.0 251.07309 8829.0 252.052109 26562.0 252.0793 45140.0 253.085403 42593548.0 254.124527 33410.0 254.158081 12857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104371 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 INCHIAUX=XRQSPUXANRGDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104371 SCANS=1937 61.34827 4710.0 98.984337 16001.0 104.286217 3705.0 108.014717 5516.0 108.022232 8843.0 129.032974 14423.0 133.23024 5357.0 136.015991 5704.0 151.038483 15155.0 169.049881 8397.0 210.067703 19454.0 224.026093 6313.0 237.056168 23635.0 238.062057 4365891.0 242.984924 4673.0 252.049652 8025.0 252.078506 22870.0 253.085434 25175936.0 254.128052 5918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104372 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 INCHIAUX=XRQSPUXANRGDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104372 SCANS=1938 73.94677 3199.0 92.368912 3393.0 97.865082 2945.0 125.016983 2738.0 136.195923 4050.0 143.303207 2554.0 145.950043 3460.0 184.863358 3123.0 210.95015 11109.0 221.776611 2758.0 258.026459 2813.0 260.043213 19428.0 273.889618 5589.0 274.060089 3555.0 275.067474 5923719.0 276.253571 5233.0 285.400726 2976.0 293.077759 37342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104373 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 INCHIAUX=XRQSPUXANRGDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104373 SCANS=1939 84.514091 2389.0 92.375519 3134.0 107.217216 2439.0 145.264435 2370.0 194.731369 2572.0 260.044403 12104.0 260.914856 5133.0 269.917969 2391.0 275.067505 3231989.0 293.078339 25106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104374 PEPMASS=387.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(2-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccccc2F)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-19-12-10-17(11-13-19)25-24-21(20-7-3-5-9-23(20)27-24)14-15-28(25)16-18-6-2-4-8-22(18)26/h2-13,25,27H,14-16H2,1H3 INCHIAUX=DUMLSUYYXRUCBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104374 SCANS=1940 53.2859 8487.0 63.581829 10069.0 83.029343 16973.0 88.760246 9782.0 91.054169 19480.0 107.02887 14105.0 109.044807 10869456.0 110.047852 11205.0 121.064728 1927286.0 129.070099 15683.0 130.065002 82330.0 138.071289 15398518.0 142.064957 19269.0 144.080658 1247228.0 145.064819 44995.0 147.080566 180660.0 150.070618 13064.0 156.080765 306907.0 158.09552 15762.0 204.081009 40548.0 217.088531 55834.0 218.096436 243422.0 219.103394 154171.0 220.075775 23286.0 221.081451 9909.0 223.111877 15988.0 229.101379 13701.0 232.111755 45553.0 233.097015 39468.0 234.092361 78938.0 235.098648 407725.0 236.106735 3393195.0 238.102127 160121.0 248.107559 116339.0 249.115387 101376.0 250.122314 36559588.0 251.149185 20572.0 252.117996 76331.0 256.112335 246017.0 262.122498 473962.0 264.137878 4645298.0 276.120239 13695.0 278.12973 11325.0 344.142853 69248.0 358.158691 22231.0 370.160065 20001.0 387.185913 13785494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104375 PEPMASS=386.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(2-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccccc2F)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-19-12-10-17(11-13-19)25-24-21(20-7-3-5-9-23(20)27-24)14-15-28(25)16-18-6-2-4-8-22(18)26/h2-13,25,27H,14-16H2,1H3 INCHIAUX=DUMLSUYYXRUCBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104375 SCANS=1941 54.059952 2084.0 60.552132 2864.0 63.00182 2440.0 71.755402 2558.0 87.359673 2797.0 107.884262 2572.0 109.044968 29428.0 110.048172 4297.0 118.681763 3014.0 136.238113 3180.0 138.070999 4216.0 142.438583 2466.0 193.103989 2481.0 250.121872 16310.0 252.117737 5741.0 253.121307 16639.0 275.116882 5510.0 276.121552 27555.0 277.128693 14867.0 366.692993 2563.0 386.173645 957038.0 387.186005 4085.0 645.337463 2538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104376 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 INCHIAUX=RMPRESDCJMOAHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104376 SCANS=1942 60.649349 3463.0 87.024323 2867.0 104.276497 3358.0 118.645943 4060.0 133.065155 26237.0 136.203888 3955.0 137.023132 5378.0 140.331482 2988.0 145.904495 2776.0 158.256226 3614.0 159.244568 3287.0 200.230499 2763.0 212.188019 3364.0 213.091187 17221.0 226.062439 95985.0 241.087738 3776.0 247.492447 3374.0 254.025497 2905.0 254.057297 369788.0 269.080719 8578690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104377 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 INCHIAUX=RMPRESDCJMOAHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104377 SCANS=1943 50.44421 3110.0 55.61335 2773.0 76.230919 3023.0 76.915077 2944.0 82.402222 3068.0 124.070923 3111.0 133.064896 32138.0 135.043793 3889.0 137.023575 16473.0 152.29631 3092.0 154.062805 6584.0 155.065231 15280.0 159.044418 4304.0 169.08696 4886.0 170.089706 12057.0 187.410233 3336.0 212.496201 3789.0 213.0905 20823.0 226.061737 147903.0 241.085495 7518.0 254.056732 552754.0 267.932526 4494.0 268.072937 4690.0 269.08017 12489784.0 270.23407 5345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104378 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 INCHIAUX=RMPRESDCJMOAHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104378 SCANS=1944 55.15707 2494.0 65.454468 2231.0 72.64315 2446.0 105.646797 1983.0 151.152496 2342.0 176.658798 2942.0 189.298172 2171.0 201.475143 2402.0 215.200134 2392.0 218.723877 2509.0 268.060516 3152.0 291.0625 776229.0 291.156769 24403.0 291.192627 10493.0 309.072937 39440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104379 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 INCHIAUX=RMPRESDCJMOAHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104379 SCANS=1945 52.893421 2220.0 57.302151 2120.0 66.739754 2552.0 79.124077 2034.0 92.371246 2593.0 93.086983 1955.0 117.035492 4511.0 132.021744 5380.0 208.053101 63568.0 208.59024 2255.0 211.267517 2827.0 223.04068 9257.0 224.048737 22501.0 251.038895 4314.0 252.043106 382522.0 267.066589 913807.0 289.729736 2293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104380 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 INCHIAUX=RMPRESDCJMOAHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104380 SCANS=1946 53.810612 2072.0 55.736549 2551.0 66.700943 2163.0 66.755531 2302.0 104.103493 2196.0 121.085213 3840.0 125.691162 2365.0 132.021179 5301.0 181.814896 2100.0 188.645248 2540.0 198.885452 2767.0 203.525177 2063.0 208.052399 54822.0 209.346115 8171.0 216.988525 4240.0 223.03978 5261.0 224.048294 19844.0 226.377991 2711.0 228.922668 2683.0 242.807983 2506.0 251.034103 3774.0 252.042343 427116.0 266.988556 57771.0 267.065887 1021389.0 273.089233 2350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104381 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,4'-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-9-12(21-2)7-8-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=RIRAMOVDGJDPRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104381 SCANS=1947 52.807281 4289.0 55.156109 3426.0 56.882229 3634.0 69.033997 20507.0 73.949516 3671.0 92.37027 3540.0 104.279312 4633.0 107.049133 39314.0 114.250648 3972.0 121.065079 19212.0 121.717293 3642.0 124.05162 4899.0 125.059982 23532.0 129.054413 7822.0 131.474106 4143.0 135.044159 1222607.0 135.081299 21244.0 136.199249 5140.0 137.05986 125822.0 147.044373 4032.0 151.039108 143045.0 163.038925 120632.0 165.074966 4630.0 168.041565 9216.0 181.049088 32316.0 183.081757 7109.0 183.42305 4203.0 197.060013 3623.0 200.083176 6359.0 210.06871 4659.0 211.075455 17649.0 212.084656 4573.0 215.105667 6306.0 225.090271 28045.0 228.077789 47495.0 239.070511 43518.0 241.050308 5133.0 243.102722 46243.0 253.088165 6641.0 255.064133 5475.0 256.073059 479169.0 267.065369 64553.0 268.071381 9072.0 270.088165 5586.0 276.154633 9631.0 281.081268 17715.0 283.058014 6738.0 284.06778 835536.0 297.076019 8955.0 297.751434 19665.0 298.085144 6349.0 299.091217 23554026.0 300.440063 19739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104382 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,4'-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-9-12(21-2)7-8-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=RIRAMOVDGJDPRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104382 SCANS=1948 58.458191 2454.0 69.501007 2241.0 92.367439 3065.0 157.953125 2523.0 185.409134 2430.0 321.072906 1644324.0 321.23938 85905.0 339.083466 12764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104383 PEPMASS=359.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1 INCHI=InChI=1S/C20H22O6/c1-22-14-7-9-17(23-2)15(12-14)16(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3/b8-6+ INCHIAUX=RQSXVMSFJWLNRG-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104383 SCANS=1949 50.678871 3647.0 55.018379 4153.0 68.025963 9957.0 79.018593 15690.0 79.054443 79538.0 81.070152 26925.0 91.054176 35319.0 92.025948 15174.0 94.041321 41298.0 95.049232 9225.0 103.054482 18035.0 104.274841 5159.0 105.033691 24316.0 105.069962 112070.0 107.012703 9084.0 107.04921 22961.0 109.064796 193947.0 109.073051 8104.0 115.054604 6642.0 117.06971 6922.0 121.064941 22379.0 122.036072 73655.0 123.080688 20638.0 125.059517 97417.0 126.850273 4368.0 131.049789 5305.0 133.064835 130427.0 135.045532 6566.0 135.05481 46993.0 135.080475 30839.0 137.058975 29094.0 139.075317 8220.0 145.064941 6069.0 147.081161 7006.0 148.051987 15956.0 149.059448 9557.0 150.030579 36693.0 151.0755 168836.0 161.059662 293780.0 163.040146 5969.0 163.075455 92930.0 165.054657 10294841.0 165.601089 4966.0 166.062088 41005.0 167.069672 17209.0 168.041306 94459.0 169.085892 20352.0 173.059952 6196.0 176.046677 262476.0 177.052429 5261.0 179.070923 5733.0 181.085632 189016.0 189.054398 8474.0 191.07019 9480020.0 193.085144 20714.0 194.092819 6145.0 195.06543 89624.0 206.057617 58295.0 221.080566 389646.0 310.117249 8812.0 311.088531 13778.0 313.106567 23056.0 317.137512 315028.0 329.10257 18663.0 341.139862 41887.0 344.122162 32982.0 359.148193 5204984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104384 PEPMASS=381.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1 INCHI=InChI=1S/C20H22O6/c1-22-14-7-9-17(23-2)15(12-14)16(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3/b8-6+ INCHIAUX=RQSXVMSFJWLNRG-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104384 SCANS=1950 50.310291 2557.0 53.238071 2980.0 69.309212 2775.0 73.944687 3635.0 76.319092 2986.0 182.225555 3694.0 187.041565 3399.0 223.538803 3323.0 235.5466 3325.0 281.079193 3961.0 283.098328 6089.0 292.379486 3394.0 297.075439 65600.0 305.080048 4464.0 311.091675 5185.0 312.099243 85796.0 319.055359 5474.0 321.075195 5004.0 323.708771 3273.0 327.122284 1522496.0 334.079834 38096.0 335.089081 18356.0 336.097504 31798.0 349.104095 414678.0 351.119934 802031.0 366.105255 24318.0 367.113068 41524.0 381.130402 5623880.0 383.057617 3474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104385 PEPMASS=229.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,5,8-tetramethyl-1,2,3,4-tetrahydropyridino[4,3-b]indole, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)c1c(n2C)CC[N+](C)(C)C1 INCHI=InChI=1S/C15H21N2/c1-11-5-6-14-12(9-11)13-10-17(3,4)8-7-15(13)16(14)2/h5-6,9H,7-8,10H2,1-4H3/q+1 INCHIAUX=JJVZDCRRLDVAIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104385 SCANS=1951 50.753059 2750.0 51.511539 2834.0 53.21286 3334.0 54.706131 2908.0 56.049839 16479.0 58.065559 7321963.0 64.795227 2537.0 92.3685 3206.0 100.139503 3058.0 101.55101 2663.0 118.640312 4451.0 136.199646 3238.0 171.103485 3552.0 186.127365 392464.0 212.407913 3831.0 214.141663 3035.0 229.169449 2066524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104386 PEPMASS=409.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pteryxin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O INCHI=InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+ INCHIAUX=LYUZYPKZQDYMEE-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104386 SCANS=1952 61.028938 52173.0 69.033768 49102.0 93.226936 31789.0 94.662483 36635.0 96.651077 29991.0 104.302299 43630.0 132.858902 38460.0 153.069794 44333.0 155.086121 47196.0 157.995651 39774.0 165.070053 43645.0 171.080429 182842.0 175.038879 2935608.0 181.064377 80878.0 185.059326 143533.0 187.037689 292801.0 189.053787 143411.0 199.038589 175001.0 199.074875 412224.0 203.032791 160736.0 203.069519 140780.0 210.945633 44157.0 213.056198 81443.0 215.069962 570259.0 217.085602 1892367.0 227.069916 12725582.0 245.080475 25718320.0 249.052704 72413.0 251.067444 886918.0 267.062592 44622.0 269.081177 44355.0 287.05423 53605.0 287.090729 2182901.0 309.072693 22120512.0 327.083527 55729.0 349.103394 50919.0 350.097839 43407.0 409.125092 106890672.0 427.13446 751284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104387 PEPMASS=404.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pteryxin CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O INCHI=InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+ INCHIAUX=LYUZYPKZQDYMEE-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104387 SCANS=1953 51.931061 2763.0 61.028881 7378.0 65.404068 3771.0 67.289673 3305.0 69.034081 6165.0 73.96595 3428.0 91.330688 3261.0 92.392471 3615.0 104.30175 3510.0 130.145996 3234.0 147.210678 3229.0 155.08551 5183.0 171.080048 16040.0 175.038879 188028.0 181.063797 6685.0 185.058594 6300.0 187.038879 4705.0 189.053055 4453.0 199.038544 12656.0 199.075394 32975.0 203.034058 13951.0 203.069626 4712.0 210.109955 6625.0 213.054398 5196.0 215.069687 18503.0 217.085785 135170.0 227.070023 1343090.0 245.080627 2381449.0 269.080475 4113.0 274.753479 3538.0 287.091064 4455164.0 321.208435 3704.0 342.369354 3499.0 404.170593 15085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104388 PEPMASS=349.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26) INCHIAUX=RQALFBAYWUEKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104388 SCANS=1954 50.449692 3526.0 51.55851 3602.0 53.417229 3973.0 57.07037 51078.0 66.738121 4341.0 71.206139 4499.0 83.510101 4210.0 91.05426 41259.0 92.367943 4785.0 103.05397 5084.0 105.069878 120832.0 115.054443 7654.0 117.069519 53939.0 118.064987 22433.0 118.078033 5089.0 118.644653 3632.0 119.076447 8327.0 119.085564 170044.0 132.080795 43232.0 143.072678 31428.0 143.635345 16299.0 144.080765 11566644.0 144.528397 13631.0 147.092087 4343.0 150.091339 16296.0 159.091431 17504.0 161.108139 1590426.0 161.132233 3837301.0 170.096512 5476.0 172.076569 5061.0 189.101913 15612.0 206.153809 549037.0 224.58255 4567.0 232.11055 4491.0 232.169434 45702.0 304.169708 9100.0 304.203918 52581.0 317.177551 4715.0 320.200928 24976.0 331.218994 5566.0 332.200348 770052.0 347.547394 6975.0 349.22702 7406607.0 350.917053 6542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104389 PEPMASS=371.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26) INCHIAUX=RQALFBAYWUEKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104389 SCANS=1955 56.906059 2950.0 73.94902 3840.0 99.912178 3421.0 119.122414 3110.0 221.533447 4020.0 369.366608 7261.0 371.208954 7818775.0 373.063416 9260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104390 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26) INCHIAUX=RQALFBAYWUEKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104390 SCANS=1956 57.731071 2371.0 73.760361 2738.0 82.656143 2492.0 92.394234 3025.0 118.992477 3001.0 185.072311 3479.0 192.98938 55393.0 242.986481 39079.0 254.98468 4704.0 323.981171 10633.0 342.980774 4048.0 347.212921 463773.0 372.975616 11477.0 392.977051 329077.0 393.181091 5257.0 441.049957 2762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104391 PEPMASS=347.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26) INCHIAUX=RQALFBAYWUEKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104391 SCANS=1957 60.545879 2812.0 66.749733 2604.0 69.958076 2427.0 72.837013 2266.0 72.944923 2386.0 83.622726 2439.0 88.016113 2799.0 104.294701 2760.0 108.989891 2732.0 118.667229 3342.0 159.092865 15677.0 185.072037 25996.0 208.920166 5789.0 230.986816 3679.0 278.916016 3474.0 278.98587 3216.0 282.980499 3465.0 303.239838 4617.0 326.983093 2618.0 346.974487 47816.0 347.213287 2021435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104392 PEPMASS=447.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(ethylsulfonyl)amine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3 INCHIAUX=LWJWOOSNRIMNJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104392 SCANS=1958 50.49081 4033.0 60.124722 3980.0 96.093033 4156.0 97.819611 4591.0 103.478867 4337.0 104.336441 5497.0 119.383911 4371.0 136.275375 6760.0 140.573029 5119.0 165.780029 4712.0 166.0858 7300.0 202.086227 51735.0 218.399994 4345.0 293.103027 33539.0 294.111664 211959.0 307.113525 74582.0 308.114502 442283.0 309.121948 42709.0 311.137573 122053.0 321.124329 34937.0 322.104736 179003.0 323.107422 89128.0 324.110809 57242.0 328.731873 5506.0 337.122162 18371.0 338.137726 5948499.0 339.132874 5564304.0 353.148651 239250.0 354.156342 5001931.0 383.201202 33208.0 415.137177 6161.0 432.134949 47858.0 447.157196 17469760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104393 PEPMASS=445.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(ethylsulfonyl)amine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3 INCHIAUX=LWJWOOSNRIMNJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104393 SCANS=1959 63.961948 746211.0 64.969833 56462.0 66.672272 3350.0 79.294479 3034.0 79.980942 8034.0 93.001389 1943936.0 108.012543 100504.0 186.117432 4172.0 212.167419 4171.0 258.758759 3661.0 267.972198 3811.0 279.080475 5442.0 305.091736 7099.0 307.071655 104959.0 312.238495 3527.0 322.095459 247413.0 323.10437 30949.0 337.119324 221053.0 337.165588 7706.0 338.127136 13735.0 353.079285 5141.0 353.148224 5522.0 386.05896 3313.0 387.102142 6524.0 415.096466 605708.0 416.104797 3840.0 430.119781 523379.0 445.143738 5093575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104394 PEPMASS=469.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(ethylsulfonyl)amine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3 INCHIAUX=LWJWOOSNRIMNJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104394 SCANS=1960 52.7826 2562.0 70.796982 2784.0 84.949028 2511.0 92.419456 3047.0 105.556107 2635.0 136.267334 3298.0 264.340729 3082.0 267.092621 2849.0 307.104919 5216.0 321.123291 16441.0 322.131165 15160.0 329.091064 19378.0 337.118225 16113.0 338.12619 5016.0 346.091827 25717.0 347.100403 9814.0 353.1492 47655.0 361.114716 263782.0 376.138184 301267.0 408.128967 17126.0 418.30542 3233.0 469.139343 1561247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104395 PEPMASS=605.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[N-(5,8-dimethoxy-2,4-dimethyl(6-quinolyl))acetylamino]- 2H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N(C(C)=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(OC)c2c(C)cc(C)nc12 INCHI=InChI=1S/C29H36N2O12/c1-13-10-14(2)30-24-21(37-8)11-20(25(38-9)23(13)24)31(15(3)32)29-28(42-19(7)36)27(41-18(6)35)26(40-17(5)34)22(43-29)12-39-16(4)33/h10-11,22,26-29H,12H2,1-9H3 INCHIAUX=WUWCIEXADCZGCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104395 SCANS=1961 72.485268 5140.0 73.947937 5017.0 81.029587 3933.0 81.033707 61988.0 82.392097 4603.0 97.028511 40805.0 99.043663 5763.0 107.048729 19349.0 109.028427 338774.0 113.927727 4050.0 127.028519 6117.0 127.038857 145433.0 128.769043 4134.0 139.038513 22721.0 161.129532 4812.0 169.049591 85941.0 201.101883 8783.0 202.085617 4775.0 202.109222 5196.0 202.722656 4579.0 203.081116 552990.0 204.065247 19464.0 204.100571 8996.0 213.100723 4836.0 216.102356 6375.0 217.096313 45119.0 218.082047 6539.0 218.103714 34714.0 219.08963 66316.0 228.088013 7345.0 229.096542 131710.0 229.120605 6758.0 233.128494 16386.0 234.11232 108656.0 241.095825 9241.0 242.104752 7251.0 243.081253 8265.0 243.112534 164209.0 245.091721 2908239.0 247.105545 6024.0 257.127808 32459.0 259.107025 54470.0 260.115173 3370238.0 261.12323 5297.0 270.101257 5538.0 271.108215 6092.0 275.138458 1837564.0 277.097504 5201.0 284.114563 18761.0 285.121002 6501.0 291.110657 6462.0 293.089661 6602.0 295.107361 5844.0 299.139191 95724.0 308.116791 6817.0 309.121765 31380.0 311.10199 10276.0 317.149536 7687.0 323.139587 35524.0 325.116241 6933.0 326.124542 9779.0 327.133179 19251.0 341.147705 59249.0 351.134125 7231.0 353.111298 5931.0 368.138794 6166.0 369.143738 25187.0 369.264862 4811.0 383.157318 38521.0 393.145081 6143.0 401.169464 44734.0 425.173431 7430.0 428.158997 5125.0 429.164764 181992.0 443.178131 47416.0 471.17627 85247.0 485.191315 6238.0 489.184479 8121.0 503.203491 28272.0 531.198181 22501.0 545.211121 69286.0 563.221741 45303.0 595.44165 6594.0 601.384094 8571.0 605.233398 13618242.0 609.111633 9208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104396 PEPMASS=627.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[N-(5,8-dimethoxy-2,4-dimethyl(6-quinolyl))acetylamino]- 2H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N(C(C)=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(OC)c2c(C)cc(C)nc12 INCHI=InChI=1S/C29H36N2O12/c1-13-10-14(2)30-24-21(37-8)11-20(25(38-9)23(13)24)31(15(3)32)29-28(42-19(7)36)27(41-18(6)35)26(40-17(5)34)22(43-29)12-39-16(4)33/h10-11,22,26-29H,12H2,1-9H3 INCHIAUX=WUWCIEXADCZGCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104396 SCANS=1962 53.024479 3473.0 81.032951 18884.0 82.390404 4826.0 82.396049 3782.0 87.791008 3288.0 88.881607 3707.0 92.372559 4322.0 97.028381 51902.0 99.043739 12628.0 107.048012 18455.0 109.028488 48269.0 110.036247 51718.0 115.038597 5199.0 127.03804 25310.0 136.203461 5340.0 139.038086 7154.0 145.048538 19991.0 158.096176 7624.0 159.0914 53138.0 169.049301 60414.0 186.09137 8070.0 187.042603 4789.0 187.059769 60592.0 187.08548 37724.0 188.092606 14538.0 201.101959 27736.0 202.085587 13725.0 203.079895 7563.0 204.100754 20584.0 213.101776 29347.0 215.080139 3927.0 216.08403 12647.0 216.101135 32488.0 217.096725 61434.0 218.105896 27177.0 225.101715 6139.0 226.046432 4670.0 227.081314 41331.0 229.096405 51648.0 232.095917 27742.0 232.119308 4696.0 233.128036 110193.0 241.070389 6340.0 241.096832 136072.0 242.103989 62152.0 243.076309 54213.0 243.11116 47533.0 245.090958 45581.0 253.095596 21681.0 254.104324 26333.0 255.075409 16672.0 255.111862 14350.0 257.12796 237017.0 258.096527 4812.0 259.107513 65936.0 259.139343 7005.0 260.115417 109941.0 263.116699 14798.0 265.093384 7548.0 267.074799 5985.0 270.096863 6788.0 275.138519 158362.0 279.110596 14718.0 280.118652 8553.0 281.08728 15704.0 281.127197 17201.0 283.105927 18233.0 285.123199 126966.0 291.110748 9195.0 292.11911 17140.0 293.09137 16906.0 295.106628 22842.0 295.142487 4447.0 299.138763 18255.0 307.107117 6191.0 308.114777 24523.0 309.122894 26813.0 311.102234 20055.0 313.154694 5678.0 317.148956 17687.0 323.137421 57332.0 325.116333 6717.0 326.124329 19667.0 327.132843 30665.0 335.317566 4818.0 337.770966 4155.0 341.149231 131305.0 351.13382 7294.0 353.11264 20578.0 359.15863 18968.0 365.147461 9231.0 368.136414 27864.0 369.14267 6660.0 371.122345 8749.0 373.176514 7240.0 383.105591 7900.0 383.159332 131889.0 383.213867 6141.0 386.147064 15500.0 401.170471 102153.0 419.178497 6968.0 425.169098 15704.0 431.14505 6196.0 443.181366 81280.0 461.191467 39634.0 485.193359 41823.0 503.199066 27684.0 507.176788 6140.0 515.167297 56551.0 530.188843 26609.0 537.146057 34653.0 545.212402 1230822.0 552.170349 9090.0 567.194153 412682.0 597.164062 6201.0 612.188232 34528.0 627.215393 4628753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104397 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3'-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(OC)cc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)16-10-15(18)14-7-6-13(20-2)9-17(14)21-16/h3-10H,1-2H3 INCHIAUX=GUHXVSRRBMHSSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104397 SCANS=1963 71.623962 3546.0 92.372269 4917.0 98.282021 4476.0 102.873672 3729.0 133.064514 5264.0 145.913544 3627.0 151.039474 46442.0 159.04393 28620.0 169.04715 4967.0 227.106323 5090.0 240.077881 830473.0 252.077438 7706.0 255.100525 18269.0 259.964355 6128.0 268.072723 857843.0 281.08139 13580.0 281.865173 23230.0 283.096313 17265498.0 284.334869 24144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104398 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3'-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(OC)cc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)16-10-15(18)14-7-6-13(20-2)9-17(14)21-16/h3-10H,1-2H3 INCHIAUX=GUHXVSRRBMHSSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104398 SCANS=1964 56.046661 2215.0 64.412613 2173.0 72.233681 2393.0 121.028809 2948.0 129.310837 2271.0 159.164719 2558.0 228.843002 2567.0 266.956146 2993.0 267.101074 28390.0 275.184723 3074.0 287.164642 2514.0 305.078186 1380291.0 305.160889 50109.0 323.08844 65509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104399 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Corydaline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(C)c3ccc(OC)c(OC)c3CN1CC2 INCHI=InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 INCHIAUX=VRSRXLJTYQVOHC-YEJXKQKISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104399 SCANS=1965 59.00177 3747.0 65.603989 3387.0 72.36232 3408.0 75.044724 5337.0 79.054489 5191.0 91.054527 14526.0 104.286346 5877.0 105.069923 45832.0 109.848892 3611.0 119.085411 8269.0 121.064339 14933.0 133.064804 39238.0 134.07251 24377.0 135.080063 27996.0 136.051819 115108.0 136.208313 5043.0 137.059769 6859.0 138.067184 9093.0 139.075012 8804.0 147.080719 23960.0 148.08786 6762.0 149.096405 14166.0 150.067337 283042.0 151.075195 322117.0 164.083145 103547.0 165.09082 2162469.0 176.069397 27573.0 177.076141 29574.0 177.091675 16063.0 179.10643 355904.0 186.036652 4045.0 188.10759 6886.0 189.076431 6338.0 189.092468 6746.0 190.085968 95138.0 191.092911 6223.0 192.101547 2849789.0 203.106918 35026.0 204.101501 146985.0 205.109344 343463.0 206.117249 148460.0 218.117096 105616.0 219.125183 17078.0 225.591232 3634.0 278.088501 4093.0 293.116669 16371.0 295.13089 5188.0 301.453613 4054.0 307.132263 28351.0 308.136963 19304.0 309.147156 8421.0 310.153381 3985.0 311.126862 5836.0 322.143921 98826.0 323.122589 27244.0 324.161133 18719.0 326.177002 59032.0 336.158752 9438.0 338.143494 15269.0 338.175354 33688.0 340.153534 131185.0 341.173248 14816.0 353.174072 18175.0 354.16922 366106.0 355.176849 174513.0 368.186371 33054.0 368.368225 23737.0 370.200348 15831107.0 372.046478 21316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104400 PEPMASS=369.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Corydaline CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(C)c3ccc(OC)c(OC)c3CN1CC2 INCHI=InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 INCHIAUX=VRSRXLJTYQVOHC-YEJXKQKISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104400 SCANS=1966 55.7593 2306.0 92.377739 2314.0 104.282799 2548.0 105.16346 2488.0 105.531181 2360.0 126.08918 2222.0 132.836838 2845.0 153.504547 2686.0 165.090973 4578.0 177.091278 3378.0 192.101334 4243.0 321.130829 4705.0 325.161133 3342.0 339.141052 27029.0 353.157532 48639.0 354.163544 33403.0 369.188477 1119244.0 370.200226 74805.0 604.475525 2951.0 742.159546 2814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104401 PEPMASS=238.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-AMINO-2-METHYLANTHRAQUINONE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O INCHI=InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3 INCHIAUX=ZLCUIOWQYBYEBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104401 SCANS=1967 60.542671 3234.0 68.364288 3037.0 72.229691 3307.0 77.383682 2499.0 80.805077 2798.0 83.864792 2506.0 95.345879 2985.0 105.033508 30281.0 107.966904 3109.0 118.663391 3250.0 130.028229 4111.0 130.147964 3126.0 133.927612 3211.0 160.038879 33594.0 165.069519 6943.0 192.081421 4090.0 193.063812 23290.0 194.095139 4111.0 195.067291 10350.0 209.081528 5583.0 210.091064 29182.0 211.075607 4235.0 220.075821 31376.0 221.059937 4978.0 223.062088 72154.0 236.068344 5469.0 237.078369 4713.0 238.085587 7069684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104402 PEPMASS=377.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-{[3-methyl-4-(3-methylphenyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N2CCN(Cc3cc(=O)oc4cc(C)cc(C)c34)CC2C)c1 INCHI=InChI=1S/C24H28N2O2/c1-16-6-5-7-21(11-16)26-9-8-25(14-19(26)4)15-20-13-23(27)28-22-12-17(2)10-18(3)24(20)22/h5-7,10-13,19H,8-9,14-15H2,1-4H3 INCHIAUX=YFUZCABQQDJMCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104402 SCANS=1968 57.05769 17079.0 58.065639 4759.0 70.065331 13261.0 84.080917 12164.0 86.243477 3024.0 105.069908 3687.0 112.174019 2694.0 117.069717 4400.0 118.064972 3607.0 119.072868 41571.0 120.080757 17242.0 121.088676 3419.0 132.08078 17484.0 133.088394 13232.0 134.09639 438972.0 145.101105 15958.0 146.096542 26631.0 147.080078 4026.0 147.10405 45642.0 148.112 518400.0 159.080322 74017.0 160.11235 20913.0 161.095459 51040.0 171.077835 3313.0 172.111191 4376.0 174.067856 6443.0 175.075729 45913.0 175.107056 5350.0 175.123047 113185.0 185.09613 3673.0 187.075516 20750.0 187.123169 71427.0 188.130661 287513.0 189.090683 61594.0 189.137711 31609.0 190.146545 161960.0 191.155624 3136.0 202.123001 4005.0 203.154572 17181.0 207.622208 3179.0 216.137497 4872.0 227.108414 9882.0 230.118515 26567.0 244.132706 24645.0 255.492798 3303.0 270.147583 27295.0 324.153137 2942.0 327.129791 3149.0 349.227386 5618.0 377.221954 3606140.0 391.747009 3464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104403 PEPMASS=399.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-{[3-methyl-4-(3-methylphenyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N2CCN(Cc3cc(=O)oc4cc(C)cc(C)c34)CC2C)c1 INCHI=InChI=1S/C24H28N2O2/c1-16-6-5-7-21(11-16)26-9-8-25(14-19(26)4)15-20-13-23(27)28-22-12-17(2)10-18(3)24(20)22/h5-7,10-13,19H,8-9,14-15H2,1-4H3 INCHIAUX=YFUZCABQQDJMCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104403 SCANS=1969 50.32793 2124.0 55.06535 2211.0 60.258709 2163.0 69.392311 2597.0 109.767563 2721.0 118.639023 2462.0 279.218445 2349.0 399.20401 1408383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104404 PEPMASS=413.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[10-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-(2-furylmethyl )acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1CCCC2(O)CCN(CC(O)=NCc3ccco3)CC12 INCHI=InChI=1S/C24H32N2O4/c1-2-29-22-10-4-3-8-20(22)19-9-5-11-24(28)12-13-26(16-21(19)24)17-23(27)25-15-18-7-6-14-30-18/h3-4,6-8,10,14,19,21,28H,2,5,9,11-13,15-17H2,1H3,(H,25,27) INCHIAUX=ZXFHIKYBELAUEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104404 SCANS=1970 51.023399 4022.0 52.486691 3571.0 53.039059 25510.0 55.054722 5501.0 56.04998 4116.0 56.6768 3702.0 66.740463 4246.0 67.054588 213304.0 69.07016 15674.0 71.060593 15998.0 75.055367 5038.0 79.054443 18310.0 81.033707 3644816.0 81.069969 42722.0 83.085678 80410.0 85.03978 4194.0 87.055428 43999.0 91.05442 24980.0 92.375748 4457.0 93.070091 9190.0 95.085571 29128.0 97.101143 8230.0 99.055183 79848.0 105.069832 14608.0 105.744423 3520.0 106.041054 6037.0 107.048958 127909.0 107.085487 47677.0 109.064407 3410.0 109.101089 211377.0 110.060089 17000.0 111.080231 31062.0 113.070747 20958.0 117.069809 3704.0 118.648972 5082.0 119.048981 7316.0 119.085777 8118.0 121.06443 34715.0 121.101227 8645.0 122.096428 6037.0 123.11657 50818.0 130.083893 3622.0 131.049225 16912.0 133.064682 77184.0 135.080276 520482.0 135.116821 18186.0 136.075974 7539.0 136.111893 6875.0 138.127777 8112.0 145.064682 94904.0 147.080063 70451.0 149.07103 4916.0 149.096649 6154.0 150.091583 18260.0 151.07579 23216.0 155.081329 149465.0 157.064835 5807.0 159.080627 22247.0 161.095932 60951.0 162.091187 8611.0 167.081284 712829.0 171.080246 6917.0 173.095535 36942.0 174.090881 6220.0 181.096725 160056.0 185.096161 15901.0 187.111679 33434.0 199.110886 9270.0 201.12738 8291.0 213.128464 5457.0 215.104813 3815.0 215.142227 41195.0 219.112793 21359.0 224.14444 5839.0 228.136383 6657.0 229.158112 106657.0 230.116837 32660.0 233.153946 27829.0 241.158646 30126.0 242.154465 27724.0 256.170074 23301.0 257.176636 32512.0 258.185425 5614.0 260.151764 7914.0 270.184631 746306.0 271.333923 4673.0 273.159546 5106.0 287.138519 419709.0 288.194641 45386.0 367.20285 16113.0 395.232056 3356810.0 413.242462 8124737.0 415.421112 6594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104405 PEPMASS=435.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[10-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-(2-furylmethyl )acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1CCCC2(O)CCN(CC(O)=NCc3ccco3)CC12 INCHI=InChI=1S/C24H32N2O4/c1-2-29-22-10-4-3-8-20(22)19-9-5-11-24(28)12-13-26(16-21(19)24)17-23(27)25-15-18-7-6-14-30-18/h3-4,6-8,10,14,19,21,28H,2,5,9,11-13,15-17H2,1H3,(H,25,27) INCHIAUX=ZXFHIKYBELAUEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104405 SCANS=1971 60.53635 3256.0 104.955933 3440.0 113.955833 3025.0 136.205475 3082.0 140.620361 3360.0 142.225876 2861.0 144.087616 3157.0 160.037201 5439.0 161.044983 15517.0 189.063553 12107.0 201.062592 4898.0 203.077087 3919.0 203.373474 3108.0 242.126511 4925.0 250.119995 42265.0 255.134171 3465.0 268.129425 5513.0 288.921295 3131.0 309.120544 6670.0 313.230469 3498.0 337.188293 3761.0 344.212677 3724.0 389.182953 7104.0 407.192505 11824.0 417.214233 140312.0 417.276428 6926.0 432.88324 5381.0 435.22467 5002406.0 437.589233 5287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104406 PEPMASS=429.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[2-(1,3,7-trimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)benzimidazo lyl]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1c(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc2ccccc21 INCHI=InChI=1S/C19H20N6O4S/c1-5-29-13(26)10-25-12-9-7-6-8-11(12)20-18(25)30-17-21-15-14(22(17)2)16(27)24(4)19(28)23(15)3/h6-9H,5,10H2,1-4H3 INCHIAUX=GHXUHAJBUZJFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104406 SCANS=1972 64.65815 3445.0 83.060623 36530.0 92.385513 3618.0 97.039391 8657.0 99.001091 4519.0 104.293671 4800.0 105.057114 13670.0 119.060257 291444.0 124.050468 7781.0 125.377167 4044.0 131.060028 33989.0 133.075607 5284.0 133.087906 15892.0 136.021194 4264.0 137.05806 8048.0 147.055099 794404.0 148.021133 4490.0 149.016403 28799.0 150.024033 28324.0 150.065842 7757.0 151.03212 16394.0 152.045212 3692.0 154.060608 21584.0 157.076187 3820.0 158.050949 3467.0 158.083618 15770.0 161.016602 86129.0 163.032227 1708103.0 164.039169 4100.0 168.022461 39319.0 170.038269 5259.0 175.032516 13052.0 175.049728 27016.0 179.02739 28206.0 181.071503 19219.0 187.032196 165347.0 191.027359 28422.0 191.063446 17376.0 193.071686 59945.0 194.079544 273800.0 195.087708 17493.0 204.060165 4819.0 205.071411 6144.0 206.07991 7224.0 207.022156 111789.0 207.087479 165134.0 211.081085 15140.0 212.200287 5342.0 225.043594 321883.0 227.059158 129818.0 233.066544 48017.0 235.028427 5765.0 235.053024 103615.0 237.042389 6927.0 239.059555 6414.0 242.037201 5014.0 270.078308 3882.0 279.107239 18204.0 297.120209 28179.0 298.075562 15559.0 309.108826 18814.0 314.069946 13915.0 322.116791 17194.0 326.069153 4525.0 338.073029 5119.0 340.072754 5625.0 344.118713 6305.0 355.096283 547115.0 356.102417 5014.0 357.112152 5673.0 383.091339 114497.0 401.102203 132571.0 414.10791 8574.0 426.839111 5186.0 429.133209 8234722.0 431.443481 6057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104407 PEPMASS=451.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[2-(1,3,7-trimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)benzimidazo lyl]acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1c(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc2ccccc21 INCHI=InChI=1S/C19H20N6O4S/c1-5-29-13(26)10-25-12-9-7-6-8-11(12)20-18(25)30-17-21-15-14(22(17)2)16(27)24(4)19(28)23(15)3/h6-9H,5,10H2,1-4H3 INCHIAUX=GHXUHAJBUZJFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104407 SCANS=1973 50.526489 2996.0 50.77607 2666.0 51.891991 2720.0 51.895012 2925.0 70.740471 2702.0 85.110786 2933.0 104.296417 3435.0 143.962357 3801.0 144.030441 2913.0 157.983337 3169.0 286.055145 3362.0 315.258728 3304.0 451.115387 2597357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104408 PEPMASS=428.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-((1E)-2-{[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carbonylami no}-2-azavinyl)benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 INCHI=InChI=1S/C26H25N3O3/c1-32-26(31)23-12-6-19(7-13-23)16-27-28-25(30)22-10-8-20(9-11-22)17-29-15-14-21-4-2-3-5-24(21)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,30)/b27-16+ INCHIAUX=VMESWQXRGYWECL-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104408 SCANS=1974 52.70158 7663.0 53.207878 7165.0 57.61623 7673.0 65.039009 78104.0 66.046707 232473.0 67.05471 8514.0 68.026001 9261.0 77.813652 6906.0 78.034187 10738.0 79.054489 74493.0 85.561127 10632.0 89.038559 69891.0 90.046669 47920.0 91.054192 436887.0 92.049377 164679.0 92.380524 10116.0 95.049026 14532.0 103.018227 10053.0 103.054039 44637.0 104.049393 115482.0 105.033173 108711.0 105.069679 84128.0 106.064949 7829764.0 109.064308 18060.0 115.054314 50983.0 116.049316 34998.0 117.056618 58771.0 117.069527 86634.0 118.041077 5118795.0 119.04895 1610401.0 119.085297 70695.0 122.035919 87654.0 130.028564 1587597.0 130.064896 366607.0 130.075958 15151.0 131.060196 3119143.0 132.044174 644120.0 132.080521 6570198.0 133.075821 275000.0 133.087357 16443.0 134.059738 2930610.0 134.09613 457899.0 137.047241 10655.0 144.081757 9410.0 145.039429 108488.0 145.088776 14061.0 146.059387 10706.0 149.059479 181875.0 153.070663 10719.0 159.056107 7944.0 160.06282 15304.0 161.05925 17050.0 162.054413 195454.0 163.038269 22444.0 163.050751 137971.0 165.068848 113212.0 166.078079 8501.0 167.08522 17627.0 177.065399 799120.0 178.077606 58529.0 179.08493 212399.0 180.092911 213383.0 193.1008 34806.0 195.11702 40806.0 205.061707 13093.0 205.1017 12555.0 207.079666 180064.0 208.007935 7953.0 219.078049 11123.0 220.11145 61485.0 221.09549 221779.0 223.115219 10906.0 223.139923 8504.0 224.081436 19466.0 225.091415 12732.0 233.095795 44343.0 235.088135 10742.0 238.098175 4293951.0 239.104843 65022.0 240.104019 10473.0 245.802109 9626.0 249.137466 34117.0 250.121979 731105.0 252.099808 68397.0 255.125961 41098.0 256.132385 139211.0 265.096344 78170.0 266.092957 247405.0 267.112122 975654.0 267.146362 50734.0 268.132172 620889.0 270.087799 154106.0 277.094788 10405.0 283.197388 9492.0 295.106812 9792884.0 297.122833 123735.0 303.362976 9921.0 310.780884 9001.0 313.117889 35714.0 324.13443 73369.0 336.131531 61297.0 396.169586 51791.0 399.166687 33489.0 428.195587 46709896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104409 PEPMASS=426.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-((1E)-2-{[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carbonylami no}-2-azavinyl)benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 INCHI=InChI=1S/C26H25N3O3/c1-32-26(31)23-12-6-19(7-13-23)16-27-28-25(30)22-10-8-20(9-11-22)17-29-15-14-21-4-2-3-5-24(21)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,30)/b27-16+ INCHIAUX=VMESWQXRGYWECL-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104409 SCANS=1975 50.691071 3003.0 60.037151 3004.0 66.568314 3210.0 66.756737 3227.0 73.393303 2823.0 98.558548 2875.0 102.034851 137558.0 116.050484 252157.0 117.045563 26076.0 121.029556 27187.0 128.037964 5142.0 142.066666 2864.0 143.061462 36231.0 144.081879 4990.0 146.024918 43146.0 175.039093 4704.0 208.089417 14851.0 220.07724 3861.0 220.112625 6031.0 240.08049 4212.0 247.123932 367693.0 251.072281 11893.0 259.229401 3087.0 265.086487 17456.0 265.134735 19978.0 266.094727 102194.0 266.125336 5461.0 298.084137 67517.0 307.499023 3017.0 338.15509 19836.0 398.175812 195987.0 426.182373 3969002.0 450.441101 3210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104410 PEPMASS=450.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-((1E)-2-{[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carbonylami no}-2-azavinyl)benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 INCHI=InChI=1S/C26H25N3O3/c1-32-26(31)23-12-6-19(7-13-23)16-27-28-25(30)22-10-8-20(9-11-22)17-29-15-14-21-4-2-3-5-24(21)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,30)/b27-16+ INCHIAUX=VMESWQXRGYWECL-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104410 SCANS=1976 59.250912 2726.0 67.141487 2717.0 69.268867 2915.0 92.384644 3230.0 386.077759 3958.0 398.223999 3089.0 447.72937 3301.0 450.177887 2569139.0 468.187958 23323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104411 PEPMASS=462.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-((1E)-2-{[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carbonylami no}-2-azavinyl)benzoate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 INCHI=InChI=1S/C26H25N3O3/c1-32-26(31)23-12-6-19(7-13-23)16-27-28-25(30)22-10-8-20(9-11-22)17-29-15-14-21-4-2-3-5-24(21)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,30)/b27-16+ INCHIAUX=VMESWQXRGYWECL-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104411 SCANS=1977 58.882591 2368.0 63.204071 2802.0 72.803497 2209.0 73.11261 2215.0 73.973412 2622.0 96.419647 2320.0 398.178986 3412.0 426.182526 79217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104412 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3 INCHIAUX=NOQJBXPAMJLUSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104412 SCANS=1978 55.93475 7193.0 56.237961 4496.0 59.267521 17984.0 59.276741 18276.0 61.949921 3819.0 77.039368 4667.0 82.091293 3982.0 91.055 7262.0 92.367722 4507.0 92.986069 3781.0 95.812027 4429.0 103.054527 9595.0 129.033554 20321.0 135.044098 63374.0 166.077362 8874.0 178.07756 25471.0 181.102142 7565.0 183.911545 25150.0 185.060867 5798.0 194.020035 4255.0 195.948105 15169.0 196.524506 22051.0 201.923645 9806.0 205.529907 31842.0 213.922638 93788.0 222.066666 23361.0 231.933533 20468.0 236.083466 28253.0 236.143738 52397.0 237.090546 30953138.0 238.044189 46720.0 282.14682 14520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104413 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3 INCHIAUX=NOQJBXPAMJLUSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104413 SCANS=1979 55.934841 27201.0 56.96524 7098.0 68.070877 2847.0 73.175827 2906.0 82.395958 3294.0 84.967247 3429.0 88.480766 3091.0 91.054367 5654.0 92.378723 2937.0 103.054047 6902.0 109.06459 3651.0 118.651817 3660.0 129.033707 15659.0 135.044434 48942.0 153.055496 7446.0 165.070755 4146.0 166.077789 7397.0 178.077332 26251.0 181.032074 4590.0 181.53476 7519.0 183.911453 35407.0 192.540741 3821.0 193.043304 17724.0 193.543167 4043.0 194.040512 5942.0 195.040649 3421.0 195.948898 11842.0 201.903442 2973.0 201.922882 28411.0 203.045853 12648.0 203.939484 11473.0 213.922714 135184.0 219.932953 4457.0 222.067032 6102.0 225.040482 3695.0 231.93396 27031.0 236.082825 14364.0 236.125229 3974.0 236.152679 16480.0 237.09079 11834228.0 238.037247 7566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104414 PEPMASS=259.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3 INCHIAUX=NOQJBXPAMJLUSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104414 SCANS=1980 54.812069 2276.0 55.716049 2012.0 66.737061 2566.0 70.374519 2012.0 89.327728 2599.0 113.870171 2131.0 119.429802 2091.0 218.373474 2190.0 224.450943 4255.0 235.959198 3197.0 241.037949 2332.0 259.072723 487876.0 259.167511 10645.0 276.249634 2417.0 277.082672 9753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104415 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104415 SCANS=1981 70.407188 18450.0 95.062492 17125.0 102.163109 21024.0 121.029129 38450.0 149.061462 21662.0 181.065063 27390.0 187.587173 18238.0 226.061707 781579.0 241.0858 24250.0 254.057129 13894786.0 267.063507 25228.0 267.94577 96212.0 268.072235 34415.0 269.080505 86215288.0 270.221924 81627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104416 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104416 SCANS=1982 65.594193 2842.0 72.136223 3183.0 73.957123 3316.0 81.757156 4151.0 92.384087 3281.0 121.029213 4998.0 137.023712 4255.0 183.342453 3114.0 191.026779 3223.0 226.062149 120375.0 254.05719 1777334.0 267.937531 5914.0 268.074341 3444.0 269.080627 11034402.0 270.231598 11849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104417 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104417 SCANS=1983 53.62738 4000.0 62.00341 3987.0 64.848961 9071.0 69.580147 4629.0 104.026772 5982.0 117.034698 22350.0 118.664963 6631.0 132.021362 64407.0 132.031448 4395.0 147.04512 24882.0 180.058197 6104.0 209.890167 16288.0 211.040451 6941.0 223.041687 6350.0 224.047714 895259.0 251.008957 5598.0 251.034576 29478.0 252.042709 13139156.0 265.930389 6545.0 266.058594 7312.0 267.066162 14488254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104418 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104418 SCANS=1984 50.705711 2399.0 57.718109 2645.0 60.99873 2422.0 73.965927 3191.0 104.303093 3288.0 135.009552 4224.0 192.38681 2534.0 208.391495 10634.0 208.412796 4747.0 223.042496 2745.0 224.048538 46438.0 235.060898 4840.0 252.043396 1161908.0 267.066864 1851171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104419 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104419 SCANS=1985 59.92812 1832.0 66.73455 2082.0 87.384644 2432.0 117.922417 2358.0 162.220108 2134.0 247.730728 2300.0 262.57962 2530.0 268.061951 2792.0 291.023132 105264.0 291.061646 421203.0 291.120667 12868.0 291.156036 25227.0 291.192627 13229.0 309.073059 19390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104420 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104420 SCANS=1986 50.748119 1967.0 56.82478 2477.0 66.744034 2145.0 73.957031 2826.0 92.380524 2705.0 104.290512 2648.0 118.902451 2155.0 166.621674 2058.0 176.084671 2316.0 193.987442 2789.0 266.936768 2493.0 291.062561 474913.0 291.157074 25124.0 291.192688 15842.0 309.07254 12248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104421 PEPMASS=272.102 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl)(2-{4-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]piperazinyl}q uinazolin-4-yl)amine CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H27FN6O2S/c1-37-21-11-12-24(26(17-21)38-2)31-27-22-5-3-4-6-23(22)32-28(34-27)35-13-15-36(16-14-35)29-33-25(18-39-29)19-7-9-20(30)10-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,31,32,34) INCHIAUX=IVTFMZAPBSUOLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104421 SCANS=1987 50.315022 4673.0 62.344589 4162.0 68.085327 4922.0 70.065483 68595.0 73.948898 5975.0 92.049454 8883.0 93.057228 6859.0 95.048889 9566.0 104.279678 5053.0 108.056976 5730.0 109.044609 246320.0 109.052437 12467.0 109.063889 34302.0 110.047859 6647.0 110.05941 6052.0 113.52652 4691.0 120.036507 98111.0 122.038757 5275.0 122.059898 18621.0 123.044098 8365.0 124.038681 6685.0 124.075607 55908.0 125.058746 8135.0 132.067734 7867.0 138.054504 232398.0 138.0672 226386.0 139.059113 5208.0 145.077103 6721.0 146.06543 52529.0 146.568558 6550.0 147.054962 39947.0 152.008133 22744.0 152.070114 32808.0 153.016586 430278.0 153.078033 581583.0 154.021667 6474.0 154.081924 18826.0 154.566803 48802.0 157.064468 36614.0 159.072144 42718.0 159.575729 5371.0 160.074585 8456.0 162.078613 42407.0 167.57547 39968.0 168.026627 51355.0 170.071365 70603.0 172.085388 40185.0 173.081543 117136.0 175.086624 45836.0 175.58815 6417.0 178.012085 18084.0 179.018341 8154.0 179.079941 8495.0 180.028259 39816.0 183.065063 93420.0 183.566956 7164.0 184.085846 25944.0 185.081711 29881.0 185.096634 8557.0 187.097687 26603.0 193.035278 165561.0 194.007553 23985.0 194.029724 447841.0 195.038254 225425.0 195.561752 20672.0 196.041824 6657.0 198.09996 6241.0 199.095825 16469.0 206.042587 20201.0 207.037949 1291276.0 208.041245 79167.0 219.038284 209024.0 220.046265 210446.0 221.05365 539698.0 222.058563 58088.0 223.03479 7351.0 229.082733 29122.0 233.05304 85338.0 234.061279 19571.0 235.067657 35072.0 237.08992 9005.0 240.087433 24986.0 241.094559 21747.0 243.081375 227526.0 243.584793 38310.0 245.051666 9901.0 246.059631 8934.0 247.071671 37078.0 248.062256 9914.0 248.100647 9258.0 248.577179 7854.0 249.082504 91504.0 250.064774 7327.0 250.097382 49405.0 250.580109 89986.0 251.082901 22387.0 255.111877 9336.0 256.08844 558800.0 256.591187 100643.0 257.077667 256114.0 257.57666 37288.0 262.079895 31208.0 263.072296 12610.0 264.092651 546172.0 264.589508 568106.0 265.089478 103893.0 266.090912 118218.0 270.944092 18142.0 271.09494 28960.0 271.597565 46069.0 272.101501 30661600.0 272.602753 5314565.0 273.26474 22773.0 275.09433 7281.0 277.106659 28802.0 278.092194 10081.0 279.122101 54564.0 280.106445 296740.0 281.106628 6440.0 281.128754 22573.0 282.111908 25377.0 289.088196 56611.0 290.08902 8743.0 291.123444 110042.0 292.09491 7345.0 292.612823 46593.0 293.104645 17656.0 293.140137 11602.0 294.120636 8471.0 295.11853 85718.0 296.124817 31279.0 297.133667 8539.0 305.138641 56185.0 307.117798 538679.0 308.123322 90396.0 309.132874 240018.0 310.136414 19872.0 319.120758 8847.0 321.133789 309851.0 322.139679 153131.0 323.149139 206726.0 324.152863 9919.0 333.135498 19917.0 334.138489 20487.0 335.151245 54200.0 349.164154 66995.0 350.161621 124450.0 351.158875 9217.0 354.133209 43381.0 359.157593 40329.0 376.165985 8254.0 391.186035 376151.0 392.187988 46408.0 474.136597 22719.0 543.195496 26996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104422 PEPMASS=543.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl)(2-{4-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]piperazinyl}q uinazolin-4-yl)amine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H27FN6O2S/c1-37-21-11-12-24(26(17-21)38-2)31-27-22-5-3-4-6-23(22)32-28(34-27)35-13-15-36(16-14-35)29-33-25(18-39-29)19-7-9-20(30)10-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,31,32,34) INCHIAUX=IVTFMZAPBSUOLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104422 SCANS=1988 59.004459 5759.0 60.47562 6642.0 73.95211 6127.0 81.477531 5274.0 102.991447 4999.0 118.65596 5959.0 148.051285 23365.0 153.016479 30124.0 160.073837 42034.0 160.087006 9731.0 170.070831 35083.0 171.078384 32110.0 180.027649 10378.0 185.081436 10630.0 187.066696 5026.0 194.043854 9874.0 197.094757 6626.0 210.531799 7232.0 221.053772 1181577.0 223.032867 6593.0 229.329697 5203.0 245.053513 8157.0 247.069168 633199.0 248.065033 9589.0 250.096512 7471.0 251.0849 7013.0 255.112442 29367.0 265.108215 213827.0 266.091278 135686.0 267.112335 102373.0 275.088409 7694.0 276.098969 9231.0 277.107941 37052.0 278.090759 9705.0 279.123657 6553.0 280.107422 78346.0 281.127197 88681.0 282.110077 59985.0 289.108093 12429.0 290.11618 62609.0 291.123077 1186925.0 293.102448 522967.0 293.131439 16795.0 295.117889 572305.0 296.135956 5513.0 297.133698 90212.0 306.114075 23498.0 307.11792 450417.0 308.125732 2856280.0 309.134552 98042.0 317.138031 46073.0 318.149841 5845.0 319.117218 160650.0 321.133453 82022.0 322.141022 8559.0 323.1492 7326243.0 333.133301 50497.0 334.141327 646921.0 335.140411 37431.0 349.087646 45542.0 349.164948 1425050.0 350.159363 205916.0 390.1185 23387.0 442.11142 12533.0 474.14035 77278.0 485.130493 33312.0 498.125977 6419.0 500.151794 120449.0 513.14978 9646.0 526.165161 57049.0 528.175232 21759.0 541.184692 25409.0 543.196228 27818082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104423 PEPMASS=541.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl)(2-{4-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]piperazinyl}q uinazolin-4-yl)amine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H27FN6O2S/c1-37-21-11-12-24(26(17-21)38-2)31-27-22-5-3-4-6-23(22)32-28(34-27)35-13-15-36(16-14-35)29-33-25(18-39-29)19-7-9-20(30)10-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,31,32,34) INCHIAUX=IVTFMZAPBSUOLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104423 SCANS=1989 57.975201 2587.0 70.982887 3377.0 71.990837 12132.0 82.406097 2743.0 118.772209 2523.0 139.529022 2831.0 174.606247 3027.0 190.794037 2952.0 193.023788 87002.0 194.225662 3846.0 219.039337 15869.0 275.092682 21783.0 289.108826 5700.0 291.089691 12706.0 292.096527 15219.0 305.103638 13854.0 306.111053 18758.0 307.119202 60568.0 317.105347 10989.0 320.131378 3043.0 321.135864 4870.0 337.717407 3414.0 347.150543 3391.0 454.471344 3262.0 483.140717 56540.0 511.134003 84067.0 526.158752 52280.0 541.182495 1073073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104424 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104424 SCANS=1990 51.16016 4185.0 56.049911 8472.0 62.81139 4091.0 69.522522 4659.0 80.049751 10526.0 91.053902 6388.0 93.069908 5398.0 94.064957 6881.0 104.272926 4891.0 105.069832 27090.0 107.085388 8334.0 117.069702 177577.0 119.08577 5189.0 129.069168 5512.0 130.064941 78352.0 132.080505 33850.0 134.09639 61144.0 135.080505 23622.0 136.112122 24025.0 143.073181 16208.0 143.633621 5644.0 144.080627 6525048.0 144.528671 7580.0 145.064774 29581.0 146.096313 21043.0 149.096893 4880.0 152.107178 9364.0 156.080139 7031.0 158.096207 49389.0 162.091019 222284.0 163.074615 34819.0 167.602463 4961.0 168.080811 8251.0 170.096054 8857.0 177.090942 61982.0 178.085739 8562.0 180.083771 8620.0 180.101532 224045.0 180.119553 7639.0 182.097107 4812.0 192.101578 79730.0 194.117584 66853.0 198.111816 28557.0 206.117615 24336.0 208.112137 9560.0 210.112579 17146.0 212.127823 3642943.0 217.41925 4852.0 218.094696 4698.0 220.112503 17202.0 221.118713 5098.0 224.127655 643738.0 226.143295 29797.0 234.127411 17201.0 246.127686 18903.0 248.141754 39098.0 260.142731 73636.0 264.1362 4996.0 266.15448 5018.0 276.136261 10805.0 278.154449 6925.0 279.189545 17406.0 280.134033 30969.0 288.138519 23133.0 292.132324 7660.0 294.147888 69700.0 295.182404 6569.0 296.188477 7113.0 305.167145 7048.0 306.148773 71436.0 308.164154 59371.0 312.1586 28889.0 320.163391 58371.0 323.174011 18527.0 324.157928 50901.0 326.173431 98525.0 331.914948 5874.0 333.531464 4726.0 337.189758 25391.0 338.174469 206865.0 353.480286 32083.0 354.193878 10946.0 355.200806 25077874.0 356.933197 34797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104425 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104425 SCANS=1991 53.77132 3631.0 56.050018 4184.0 67.321152 3806.0 73.957397 4948.0 80.049744 7178.0 105.069633 17083.0 106.312981 4331.0 107.085503 4737.0 114.774643 4268.0 115.054443 4797.0 117.069687 104870.0 118.065353 4917.0 119.08567 5008.0 130.064636 58659.0 131.085785 4287.0 132.08046 23349.0 134.096008 38433.0 135.080475 5929.0 136.11203 18033.0 143.072357 15167.0 144.080597 4592728.0 145.06456 18266.0 146.096283 17231.0 151.074921 6638.0 158.095932 27973.0 162.091125 157189.0 163.074707 33299.0 166.084717 5710.0 170.096603 7218.0 174.091507 4322.0 177.090897 55997.0 178.085861 5481.0 180.101379 157741.0 192.101334 54356.0 194.096573 6520.0 194.116837 62463.0 195.10199 5691.0 198.111923 20912.0 206.116913 25510.0 210.111252 15940.0 211.422897 5678.0 212.127716 2553191.0 215.7379 4155.0 218.28833 4313.0 220.112823 7979.0 224.127579 447909.0 226.142624 17497.0 228.014404 4910.0 234.127335 8736.0 246.125534 9548.0 248.141708 29810.0 260.143829 34443.0 262.123566 4164.0 276.136292 18210.0 278.1539 7242.0 279.188751 9259.0 280.132202 18916.0 288.140106 7206.0 294.147644 43488.0 296.187927 6596.0 305.166779 6669.0 306.148468 42771.0 308.162964 40220.0 312.157806 24302.0 320.1651 44792.0 323.172913 20930.0 324.158508 36760.0 326.173401 74645.0 337.18988 16801.0 338.174042 137446.0 354.192291 9579.0 355.200684 17605466.0 356.961884 5369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104426 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104426 SCANS=1992 55.751541 2255.0 63.297661 1998.0 68.134178 2426.0 73.95211 3527.0 74.322601 2275.0 92.378593 3075.0 95.554169 2353.0 99.093643 2591.0 104.281288 2451.0 104.288406 2671.0 132.266647 2614.0 186.137604 2272.0 208.839981 2544.0 212.914886 2470.0 262.927368 4336.0 328.119049 2524.0 330.915802 10805.0 353.187073 51704.0 376.217499 2349.0 380.356262 2368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104427 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104427 SCANS=1993 54.908272 2331.0 60.542259 2483.0 69.838783 2094.0 89.253433 2228.0 90.686798 2514.0 104.292198 2566.0 118.659142 2636.0 169.660278 2290.0 176.313889 2462.0 208.312958 12745.0 213.856171 2340.0 263.165619 2405.0 280.820709 2647.0 353.187317 38473.0 399.154266 3954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104428 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104428 SCANS=1994 57.342628 2147.0 66.744377 2599.0 66.750511 2457.0 76.671928 2418.0 80.522957 2184.0 101.689774 2603.0 148.95694 10781.0 169.077087 2478.0 216.922287 15503.0 216.943695 5588.0 277.17041 4491.0 284.906708 22920.0 293.165771 28901.0 303.150116 10400.0 321.159698 41171.0 353.187073 1093126.0 364.327911 2863.0 370.867218 3829.0 394.685211 2524.0 442.275421 2601.0 607.363281 2542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104429 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104429 SCANS=1995 56.969391 1962.0 57.139439 2294.0 73.961319 2016.0 136.223923 3361.0 171.799622 2396.0 216.920547 2322.0 284.9104 3729.0 293.165131 25539.0 303.150391 5349.0 321.161438 19850.0 353.186981 568620.0 358.209534 2463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104430 PEPMASS=422.264 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=spiramycin CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 INCHIAUX=ACTOXUHEUCPTEW-JMRHEKERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104430 SCANS=1996 59.049599 43891.0 61.028801 6424.0 67.054573 15390.0 69.033913 15131.0 69.070168 26589.0 70.065422 6828.0 71.049522 9376.0 72.044731 4840.0 72.081207 20403.0 73.052544 31990.0 73.064987 34508.0 79.054604 25200.0 81.070099 67073.0 83.049339 1378121.0 84.052437 32416.0 84.080856 93005.0 85.02861 33506.0 85.065308 8646.0 86.06044 8547.0 87.044167 92375.0 88.075813 465788.0 89.079079 7498.0 91.054367 15228.0 93.069893 124796.0 95.085533 67957.0 97.064713 63498.0 98.059753 4649.0 98.09642 393824.0 99.080544 46263.0 99.099678 8965.0 100.075638 112937.0 100.082672 6968.0 101.059662 2285600.0 101.083557 83380.0 102.062981 54638.0 102.091682 13153.0 104.272667 4122.0 105.06974 20516.0 107.085373 46611.0 109.064774 18611.0 111.043999 4792.0 111.08036 4332.0 112.075684 22527.0 114.091309 116603.0 115.038567 27724.0 115.099113 87990.0 116.070488 283677.0 116.106796 16471.0 119.086166 5841.0 121.101593 6843.0 125.825592 3903.0 126.091408 29791.0 127.075272 288437.0 128.106934 20578.0 129.054779 5548.0 130.08606 15661.0 131.085373 7865.0 132.101837 213213.0 133.04953 4389.0 133.1017 7112.0 136.190338 4312.0 140.107559 5522.0 142.122635 1080439.0 143.085876 16692.0 143.126251 36178.0 144.102341 8069.0 145.085846 1413795.0 146.089401 43114.0 147.080551 5361.0 149.09697 3665.0 155.085297 5613.0 156.101837 330568.0 157.103394 22821.0 157.957275 3879.0 158.117538 146219.0 159.118332 16434.0 160.133087 222788.0 168.347382 3751.0 169.050201 3992.0 169.100601 14339.0 171.117737 4359.0 172.096619 6822.0 173.097748 5201.0 174.112366 2911292.0 175.115723 109459.0 183.115936 5128.0 185.132599 25754.0 190.108017 6899.0 192.122742 117376.0 195.117065 4496.0 197.131958 19936.0 199.148117 8412.0 202.383881 4424.0 207.101471 6324.0 211.148071 27511.0 217.158524 6149.0 221.132462 16024.0 229.158157 6379.0 235.147568 6055.0 239.142792 16149.0 243.174438 28693.0 259.119202 3819.0 261.656647 44430.0 270.662354 24592.0 271.168396 8675.0 281.153748 22861.0 288.654724 18409.0 297.494354 3992.0 299.16272 40189.0 313.181366 7241.0 317.174744 15198.0 318.190338 26634.0 321.679535 4828.0 331.188354 30826.0 333.695862 107198.0 334.193817 13830.0 336.200928 181089.0 337.203613 14691.0 342.700562 147419.0 343.2034 26973.0 349.198669 27004.0 350.224518 416924.0 350.725525 82059.0 367.211517 6771.0 422.263336 1841210.0 422.765045 441972.0 432.224121 8874.0 464.249481 5935.0 490.28064 20513.0 504.292633 6286.0 522.305603 373750.0 523.308289 57803.0 526.341248 7798.0 532.33252 4597.0 540.315979 1123475.0 541.319824 164541.0 542.331238 6142.0 558.327026 45283.0 559.333923 7347.0 578.313171 7525.0 592.333069 24664.0 593.224915 4330.0 627.562561 4101.0 684.399841 29040.0 685.401001 4585.0 686.412109 50567.0 687.408325 7521.0 697.622375 4232.0 699.441284 417357.0 700.442932 72846.0 702.405396 265894.0 703.409302 49355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104431 PEPMASS=843.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=spiramycin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 INCHIAUX=ACTOXUHEUCPTEW-JMRHEKERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104431 SCANS=1997 59.049492 36395.0 63.761002 4888.0 65.03891 4225.0 67.054153 4379.0 69.811508 5974.0 71.049294 6432.0 72.044594 5766.0 72.081062 24935.0 73.052437 43726.0 73.064842 17952.0 74.367844 4902.0 74.61554 4417.0 79.054382 7916.0 81.070389 35993.0 82.386177 4901.0 83.049301 901687.0 84.080879 83999.0 85.028664 46967.0 85.065407 5665.0 86.059837 5518.0 87.044144 84187.0 88.075783 461687.0 92.360413 5768.0 93.069809 4911.0 95.862801 4364.0 97.064774 37436.0 98.059959 6847.0 98.096359 376494.0 99.080276 44220.0 100.075577 109875.0 101.059593 1039267.0 101.083359 84186.0 102.091003 7592.0 108.98761 4543.0 109.064743 21746.0 112.075653 28575.0 114.091164 106035.0 115.098953 81477.0 116.070473 256994.0 116.106857 10048.0 118.632339 5810.0 126.09124 23114.0 127.075211 312268.0 128.106598 9372.0 130.086411 11259.0 132.101883 181152.0 136.176712 5039.0 142.122543 1096733.0 145.08577 551824.0 156.101685 259740.0 158.117142 33139.0 160.132812 49542.0 172.096207 24285.0 174.11232 2943458.0 187.147888 6646.0 192.123535 9322.0 211.147995 6861.0 224.153931 4443.0 232.15332 24731.0 239.14032 5059.0 276.180145 51128.0 281.152649 6591.0 299.162781 19657.0 317.171265 8185.0 318.190491 246557.0 331.191986 10701.0 349.201263 46146.0 490.275391 6021.0 522.304993 76263.0 526.337891 43811.0 540.31604 489043.0 558.327698 7544.0 605.127563 6210.0 615.59137 5575.0 641.901306 5016.0 666.383362 10856.0 684.393433 142768.0 699.44165 194237.0 811.106201 5029.0 843.519714 5596727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104432 PEPMASS=887.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=spiramycin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 INCHIAUX=ACTOXUHEUCPTEW-JMRHEKERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104432 SCANS=1998 71.013603 128189.0 71.659248 3493.0 73.029289 185327.0 74.208893 3743.0 82.390251 4040.0 83.050407 4559.0 92.370407 4250.0 111.054802 3781.0 113.640877 3617.0 117.055809 196468.0 127.040367 19111.0 154.087952 6236.0 157.952774 4668.0 158.1194 6755.0 161.081924 283077.0 172.097855 35760.0 208.848862 9515.0 315.164276 4827.0 334.186798 35786.0 474.285431 19262.0 488.302094 164944.0 506.313751 34090.0 522.592896 4447.0 576.216248 4085.0 823.496155 59507.0 841.326477 4424.0 841.507935 206883.0 887.513062 882899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104433 PEPMASS=877.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=spiramycin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 INCHIAUX=ACTOXUHEUCPTEW-JMRHEKERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104433 SCANS=1999 66.081146 3462.0 66.73877 4052.0 92.371239 5472.0 117.701721 3802.0 136.197433 3752.0 157.960556 3441.0 159.145844 3399.0 171.635696 4131.0 195.915192 3824.0 255.019379 3771.0 284.008484 3662.0 459.630768 4013.0 665.854797 3920.0 877.486084 181728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104434 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104434 SCANS=2000 53.299801 3441.0 60.542809 3573.0 61.098019 3430.0 68.998627 3960.0 70.852386 3291.0 73.732903 4143.0 73.806633 4446.0 73.961143 4769.0 74.381737 4686.0 81.97348 3522.0 91.054138 18609.0 104.294548 4454.0 109.064194 6305.0 119.04921 125154.0 123.044601 5362.0 135.043594 3980.0 137.023712 4443.0 137.05986 18103.0 147.044113 1318428.0 152.046921 33110.0 154.849075 3801.0 163.03952 4953.0 165.05423 7277.0 165.090866 5713.0 167.070419 40535.0 180.041626 169356.0 193.086441 17291.0 194.362213 5342.0 195.065277 10169785.0 195.77269 5673.0 198.051743 22671.0 273.111481 65511.0 297.112152 15235.0 299.091858 15413.0 300.099884 23629.0 313.678436 7793.0 315.122467 10414277.0 316.574799 4931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104435 PEPMASS=313.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104435 SCANS=2001 54.005169 3269.0 73.963081 3503.0 78.615143 3151.0 81.090973 2895.0 92.390587 3477.0 104.301758 4998.0 106.042702 4572.0 108.021584 15222.0 116.026352 4613.0 117.034363 27566.0 119.05014 30285.0 121.029007 3302.0 123.008087 3916.0 124.016487 6188.0 132.0578 40020.0 133.065735 40252.0 134.038193 4286.0 137.02417 6434.0 137.060822 18472.0 138.03215 76915.0 139.040176 140405.0 145.02951 148280.0 149.023575 15051.0 158.037201 33503.0 159.044937 39640.0 165.019455 64903.0 166.027206 70626.0 177.019501 69077.0 179.034775 87117.0 191.035248 32610.0 192.042816 18020.0 195.045181 3545.0 196.001205 7007.0 213.746246 3218.0 215.070709 6387.0 223.039871 5336.0 237.056351 26696.0 238.064377 21143.0 239.069489 3979.0 240.043076 6875.0 251.03627 4070.0 251.072235 6197.0 252.042892 53377.0 253.050705 7021.0 255.06636 121866.0 257.082245 36700.0 265.050171 12902.0 266.026184 3605.0 266.03421 3097.0 266.058228 130537.0 267.066193 630132.0 268.037659 106056.0 268.982819 11667.0 270.089966 16730.0 279.066345 19588.0 280.073303 19387.0 281.046783 7725.0 281.08197 254333.0 283.061218 685889.0 292.982758 38055.0 297.077484 52106.0 298.08432 270844.0 311.662781 4177.0 313.108185 7721640.0 314.563293 4991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104436 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104436 SCANS=2002 58.92701 2285.0 60.54282 3077.0 65.233223 2309.0 76.411392 2393.0 81.534668 2455.0 82.513557 2582.0 157.98555 3332.0 159.772278 2578.0 162.511017 2712.0 184.46315 2438.0 184.964508 2841.0 188.96843 2742.0 281.796906 3003.0 290.017853 3166.0 322.081482 3586.0 337.104431 2921462.0 355.115509 13860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104437 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104437 SCANS=2003 56.965321 5350.0 66.733429 2731.0 68.498718 3021.0 79.02153 4750.0 81.017082 2809.0 86.533203 2763.0 101.003242 4529.0 117.509201 2843.0 133.852692 2614.0 137.023529 19044.0 170.997711 2684.0 208.81044 4327.0 234.931686 2756.0 239.070984 20066.0 240.073929 5431.0 250.122543 2462.0 258.08313 4309.0 276.939087 10871.0 295.026459 3776.0 296.031281 17278.0 313.03772 28838.0 314.003571 5023.0 314.041107 111281.0 318.932709 3118.0 328.019409 3653.0 331.04837 22862.0 332.051666 103462.0 336.946716 87457.0 337.104248 2235334.0 350.063354 3358.0 355.060242 2318.0 355.111023 7374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104438 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104438 SCANS=2004 54.937511 2486.0 56.965401 3391.0 57.979752 2493.0 63.998402 2849.0 79.021584 120853.0 82.383904 2519.0 92.353897 2720.0 92.360184 3443.0 104.265823 4153.0 107.533211 3174.0 118.631203 2626.0 119.049156 11863.0 128.972183 2667.0 137.023376 153766.0 138.027161 4873.0 144.83345 2668.0 147.044159 212703.0 151.256805 2527.0 163.038757 18271.0 167.069839 4716.0 180.042343 14547.0 195.065323 1713935.0 198.991241 4103.0 215.070129 5082.0 218.997223 3184.0 229.033432 5680.0 237.006577 6305.0 238.037857 6179.0 239.070038 177639.0 240.073395 17967.0 245.015503 15813.0 257.081024 57531.0 258.9953 4685.0 263.025177 5980.0 273.111877 12669.0 273.92572 20967.0 283.043762 6752.0 291.936432 14334.0 295.029419 22781.0 313.038269 102469.0 314.041046 10712.0 315.122375 2104484.0 331.048889 71164.0 336.05423 4967.0 349.062958 4655.0 373.042755 41941.0 391.046082 8802.0 405.066498 4744.0 423.076447 6428.0 461.615082 3314.0 515.076721 12133.0 533.089539 16433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104439 PEPMASS=313.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104439 SCANS=2005 73.95237 3219.0 82.394722 2628.0 83.192268 2428.0 92.376389 3577.0 93.034714 2361.0 108.021423 3693.0 109.02951 74902.0 119.050308 4236.0 135.008987 3510.0 136.19902 2960.0 138.032288 2726.0 139.0401 3258.0 145.029495 4868.0 161.024323 5751.0 174.955475 3113.0 176.960968 3934.0 255.066299 184683.0 266.058197 4483.0 266.906433 3268.0 267.066254 45504.0 277.048065 122273.0 281.081696 13630.0 283.061798 37564.0 284.91687 2883.0 298.082367 16506.0 312.911163 5564.0 312.985107 25026.0 313.03775 23203.0 313.108215 639953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104440 PEPMASS=364.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-chloro-4-methylphenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(C)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C19H22ClNO4/c1-12-5-6-14(11-15(12)20)21-8-7-16(22)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-6,9-11,21H,7-8H2,1-4H3 INCHIAUX=IKEVFVHDAKORLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104440 SCANS=2006 50.89748 2552.0 57.771351 2393.0 59.258389 2916.0 60.389622 2353.0 61.745739 2532.0 75.023941 2688.0 85.439919 2771.0 104.29084 3614.0 128.802429 2702.0 154.041641 2041520.0 169.085663 77529.0 195.066437 4043.0 211.0961 302784.0 282.833374 2760.0 364.13031 45028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104441 PEPMASS=398.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-chloro-4-methylphenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(C)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C19H22ClNO4/c1-12-5-6-14(11-15(12)20)21-8-7-16(22)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-6,9-11,21H,7-8H2,1-4H3 INCHIAUX=IKEVFVHDAKORLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104441 SCANS=2007 73.966499 2896.0 85.482101 2410.0 92.394058 2808.0 112.579773 2294.0 164.254379 2184.0 289.884277 2183.0 360.996735 3269.0 364.948547 2706.0 370.480804 2835.0 397.981384 5431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104442 PEPMASS=280.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-benzylhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(Cc3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C18H17NO2/c1-11-8-12(2)16-15(9-11)19-18(21)14(17(16)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21) INCHIAUX=RIPOTLUKUNMXRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104442 SCANS=2008 91.054207 38687.0 112.397293 2752.0 148.0755 4789.0 157.997269 3420.0 174.090836 37619.0 184.0755 4141.0 202.085846 1900849.0 253.723343 2819.0 262.12088 5197.0 280.132446 3554154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104443 PEPMASS=278.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-benzylhydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(Cc3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C18H17NO2/c1-11-8-12(2)16-15(9-11)19-18(21)14(17(16)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21) INCHIAUX=RIPOTLUKUNMXRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104443 SCANS=2009 52.162731 2689.0 82.436996 3341.0 82.858978 3296.0 118.708366 2703.0 158.042282 2811.0 159.068771 62054.0 165.139221 3037.0 172.077744 3465.0 187.06395 27483.0 200.070709 6290.0 211.56662 4986.0 234.126953 20901.0 263.094604 5078.0 278.118378 5884416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104444 PEPMASS=302.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-benzylhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(Cc3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C18H17NO2/c1-11-8-12(2)16-15(9-11)19-18(21)14(17(16)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21) INCHIAUX=RIPOTLUKUNMXRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104444 SCANS=2010 54.268589 2773.0 55.136051 2347.0 59.4641 2675.0 71.180946 2639.0 99.99118 3237.0 104.300087 3819.0 120.881104 2584.0 121.21711 2701.0 155.950012 2929.0 212.847137 3474.0 300.762695 4816.0 302.114471 5880631.0 303.477692 3466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104445 PEPMASS=215.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Harmaline///harmaline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c([nH]c2c1)C(C)=NCC3 INCHI=InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 INCHIAUX=RERZNCLIYCABFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104445 SCANS=2011 64.148613 4254.0 68.049873 332170.0 73.943909 4924.0 84.96003 6664.0 92.364182 4825.0 143.074188 6806.0 154.984222 11780.0 155.073914 7827.0 159.067123 52764.0 167.071732 9739.0 171.093246 19099.0 172.076355 56422.0 172.09845 54387.0 174.091354 2222790.0 183.067688 32326.0 184.097839 14042.0 185.068405 12166.0 186.089371 19353.0 188.10759 10199.0 198.09111 432173.0 199.087631 11330.0 200.094315 1779785.0 213.101807 31330.0 214.107468 7108.0 214.307053 36733.0 215.117813 49682704.0 215.932556 39932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104446 PEPMASS=215.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Harmaline///harmaline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c([nH]c2c1)C(C)=NCC3 INCHI=InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 INCHIAUX=RERZNCLIYCABFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104446 SCANS=2012 68.049843 122535.0 68.053001 2743.0 68.054123 3197.0 74.096817 18548.0 82.913254 4316.0 84.959488 7643.0 89.490471 3383.0 92.393311 6021.0 116.052887 4330.0 140.101013 4112.0 159.067413 16937.0 167.072067 4501.0 172.075729 22445.0 172.098663 13965.0 174.091187 751880.0 176.938583 6712.0 183.067764 7424.0 184.098999 6130.0 186.090042 7966.0 198.091064 146843.0 200.09407 629095.0 204.934158 5628.0 213.100449 6795.0 214.299576 25202.0 215.117645 18283608.0 215.936005 24056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104447 PEPMASS=213.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Harmaline///harmaline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c([nH]c2c1)C(C)=NCC3 INCHI=InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 INCHIAUX=RERZNCLIYCABFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104447 SCANS=2013 60.555721 3104.0 62.123051 2049.0 80.315331 2042.0 92.403839 2513.0 104.313583 2785.0 131.511292 2272.0 197.071793 11940.0 198.079865 299618.0 213.068481 6144.0 213.103241 154140.0 216.78685 2324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104448 PEPMASS=259.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=Cc1ccc(OCC(=O)OC)c(OC)c1 INCHI=InChI=1S/C13H16O4/c1-4-5-10-6-7-11(12(8-10)15-2)17-9-13(14)16-3/h4-8H,9H2,1-3H3/b5-4+ INCHIAUX=ADQWZZPCGOXVIC-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104448 SCANS=2014 52.644402 35054.0 55.819149 33432.0 55.98354 35197.0 84.091858 34213.0 84.816589 40535.0 92.388481 38679.0 95.618179 34818.0 102.696877 37307.0 144.081467 35467.0 171.041656 260235.0 186.06485 11310109.0 204.075409 49707.0 209.984375 59741.0 224.233475 40101.0 227.090927 54664.0 228.075348 1144540.0 229.082626 205304.0 244.069458 144550.0 258.014771 59090.0 259.093658 68214552.0 260.179993 69818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104449 PEPMASS=237.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=Cc1ccc(OCC(=O)OC)c(OC)c1 INCHI=InChI=1S/C13H16O4/c1-4-5-10-6-7-11(12(8-10)15-2)17-9-13(14)16-3/h4-8H,9H2,1-3H3/b5-4+ INCHIAUX=ADQWZZPCGOXVIC-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104449 SCANS=2015 55.9347 2687.0 60.107262 2083.0 64.022476 2343.0 91.054573 3232.0 92.391953 3077.0 104.297951 2571.0 104.304787 3118.0 104.588699 2286.0 115.053917 4685.0 117.069649 40960.0 121.064697 53954.0 131.047867 2885.0 132.057068 11836.0 135.079987 2539.0 137.059464 57125.0 145.064453 47036.0 147.080627 3107.0 149.095978 29355.0 162.067368 860170.0 164.082794 10416.0 165.090866 381142.0 177.090729 340004.0 183.910828 2936.0 195.101349 238336.0 205.086136 11518.0 211.151672 2453.0 213.922562 15641.0 236.93895 2830.0 237.111343 24857.0 237.186035 2383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104450 PEPMASS=318.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-10-21(24)22-19-14-11-17(12-15-19)13-16-20(23)18-8-6-4-7-9-18/h2-16H,1H3,(H,22,24)/b3-2+,10-5+,16-13+ INCHIAUX=VMYYUKHYQVDNMP-SVNBUDAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104450 SCANS=2016 50.765099 61796.0 55.018421 116349.0 60.172829 82052.0 65.039017 2703377.0 65.382637 91461.0 67.054703 33157520.0 69.07032 2191841.0 81.559273 76207.0 86.613091 74977.0 93.057693 173974.0 94.065399 779174.0 95.049309 81173464.0 103.05407 111057.0 105.033569 25502294.0 118.065109 142040.0 131.049362 2157088.0 131.084976 399333.0 146.060104 4149899.0 147.043854 396516.0 156.080933 540419.0 163.377228 66352.0 167.085098 97788.0 170.060196 116842.0 170.095963 108457.0 172.039566 362130.0 179.085098 488098.0 180.080475 184452.0 188.106979 429352.0 194.096558 1905289.0 195.080109 377545.0 196.112335 416297.0 197.097275 105870.0 198.09082 187847.0 204.081131 532091.0 206.096436 5840907.0 207.080826 182005.0 209.252518 127913.0 212.106064 114251.0 222.068268 154287.0 222.091476 3148774.0 223.098969 158521.0 224.106949 49489516.0 225.090591 1780482.0 232.075699 129036.0 234.092377 170795.0 240.103043 537996.0 243.103897 126177.0 244.113983 98852.0 246.091232 324508.0 250.086044 1855791.0 250.122437 384099.0 258.091644 116396.0 260.107635 90654.0 261.112061 91031.0 262.086945 180808.0 262.123199 91612.0 272.142395 402826.0 276.101501 646880.0 276.138 1017084.0 290.118225 129338.0 290.152985 658447.0 300.138 1045792.0 302.123962 82335.0 316.684235 134024.0 318.148529 297639264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104451 PEPMASS=340.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-10-21(24)22-19-14-11-17(12-15-19)13-16-20(23)18-8-6-4-7-9-18/h2-16H,1H3,(H,22,24)/b3-2+,10-5+,16-13+ INCHIAUX=VMYYUKHYQVDNMP-SVNBUDAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104451 SCANS=2017 50.727581 3263.0 51.126129 3209.0 52.442131 3177.0 60.437279 3179.0 62.31485 2967.0 75.040291 3024.0 82.397102 3350.0 87.003357 2950.0 324.101288 3879.0 338.51535 14728.0 339.122406 3527.0 340.130554 12822862.0 341.756317 14896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104452 PEPMASS=316.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-10-21(24)22-19-14-11-17(12-15-19)13-16-20(23)18-8-6-4-7-9-18/h2-16H,1H3,(H,22,24)/b3-2+,10-5+,16-13+ INCHIAUX=VMYYUKHYQVDNMP-SVNBUDAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104452 SCANS=2018 53.143299 8876.0 60.84177 9738.0 65.039093 45394.0 67.054741 23975.0 86.39534 11637.0 92.0504 83113.0 93.034203 99273.0 104.288467 10816.0 119.049889 12797.0 163.71344 11621.0 209.802338 13356.0 209.822464 15411.0 222.0923 9911979.0 223.076172 142111.0 237.080063 151081.0 246.093338 131350.0 248.070282 23921.0 249.07988 40315.0 261.077332 21977.0 273.12912 41191.0 274.121704 23436.0 281.068298 19478.0 287.095734 11704.0 298.123657 12965.0 315.126678 18492.0 316.134094 38476008.0 317.612305 12222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104453 PEPMASS=352.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-10-21(24)22-19-14-11-17(12-15-19)13-16-20(23)18-8-6-4-7-9-18/h2-16H,1H3,(H,22,24)/b3-2+,10-5+,16-13+ INCHIAUX=VMYYUKHYQVDNMP-SVNBUDAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104453 SCANS=2019 54.584862 2859.0 63.60125 2150.0 66.74836 2115.0 82.406387 2359.0 83.072433 2171.0 103.541206 2127.0 104.295486 2726.0 139.898895 2182.0 154.324661 2053.0 163.710571 2650.0 181.644943 2572.0 208.392899 10211.0 222.092148 32655.0 237.827484 2402.0 242.374298 2457.0 303.451263 2301.0 316.134003 279764.0 352.11142 5681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104454 PEPMASS=352.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RETRORSINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104454 SCANS=2020 53.03907 6687.0 55.054871 6484.0 56.04995 9886.0 67.054626 64616.0 68.049889 57072.0 69.070297 7870.0 70.065331 6770.0 70.481087 5092.0 71.049683 6065.0 77.038368 3910.0 79.02137 10324.0 79.054367 61381.0 80.049713 115029.0 81.070091 54187.0 81.246689 4261.0 82.06546 54963.0 83.049332 9167.0 84.044518 7184.0 85.301117 4407.0 86.060287 4411.0 91.05423 94888.0 92.049667 22197.0 93.058884 4398.0 93.063347 6141.0 93.069946 212848.0 94.06517 627536.0 95.049538 9276.0 95.073631 5500.0 95.085663 87696.0 96.080757 216741.0 99.04425 10857.0 103.054123 88386.0 105.05761 5833.0 105.069893 44931.0 106.064713 8567.0 107.072906 7849.0 107.085098 32709.0 108.080727 91965.0 109.064613 32786.0 109.088516 5580.0 110.059929 46943.0 110.096336 83476.0 111.043518 9359.0 111.079979 8643.0 118.064789 83613.0 119.073219 9725.0 120.080704 1694558.0 121.064682 32049.0 121.088112 44342.0 121.669006 4174.0 122.096283 240517.0 123.080383 139811.0 125.095688 17044.0 127.075394 6244.0 134.3255 4363.0 136.075729 24299.0 137.05954 6303.0 138.091278 1240125.0 139.075409 22144.0 139.098419 6953.0 140.106689 57075.0 141.092041 4977.0 146.096298 6261.0 151.075302 171390.0 156.102112 25449.0 157.948273 5905.0 167.068863 4909.0 169.086075 105710.0 220.132812 86582.0 221.141739 7102.0 236.125259 5266.0 248.163071 18945.0 254.139481 9415.0 258.147675 6076.0 260.164978 9209.0 273.925018 66362.0 276.158875 203762.0 290.174042 18516.0 291.936615 18296.0 294.165924 15104.0 304.153107 10941.0 306.168365 37420.0 308.188202 41882.0 322.164093 200675.0 322.205292 5565.0 323.946167 9584.0 324.179962 1080395.0 352.174927 30651244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104455 PEPMASS=352.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RETRORSINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104455 SCANS=2021 53.03907 5152.0 56.050072 4347.0 66.744522 4496.0 67.054588 31182.0 68.049713 20660.0 79.054398 20043.0 80.049698 42985.0 81.06987 19045.0 82.065277 25735.0 91.054253 43433.0 92.049477 4404.0 93.06987 93519.0 94.065109 270228.0 95.085327 33065.0 96.080772 80478.0 99.044228 5558.0 103.054207 50273.0 105.069794 16682.0 106.064972 5695.0 107.08532 15836.0 108.080513 33011.0 109.064217 14992.0 110.060112 14981.0 110.096138 29931.0 111.043198 3845.0 111.079567 4579.0 118.065086 37916.0 120.080643 697400.0 121.064247 6438.0 121.088478 15122.0 122.096184 87510.0 123.080269 54618.0 125.095596 6341.0 138.091171 535005.0 139.07576 7633.0 140.106674 27572.0 151.075256 62347.0 156.101593 4595.0 169.086044 49300.0 220.132172 38384.0 254.13858 5657.0 258.146545 3626.0 260.163574 4138.0 276.158203 80149.0 290.172913 6223.0 304.1521 3597.0 306.168304 8098.0 308.18457 15958.0 322.163391 73995.0 324.179504 433640.0 329.324524 5240.0 350.467865 15082.0 352.174591 13186907.0 353.889526 17958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104456 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RETRORSINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104456 SCANS=2022 59.03154 2744.0 65.703323 2727.0 72.943703 2796.0 93.48774 2855.0 103.805878 3440.0 104.270309 3205.0 118.238892 2626.0 120.080757 680682.0 120.156357 2699.0 138.091644 11664.0 149.610291 2783.0 175.514725 2906.0 193.082336 4151.0 237.072983 59907.0 255.083313 101208.0 295.955505 16923.0 330.167908 12997.0 355.96225 3263.0 372.291595 4458.0 374.157013 4511412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104457 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RETRORSINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104457 SCANS=2023 59.415531 3089.0 64.973427 2661.0 65.379227 2496.0 90.962143 2764.0 91.573441 2535.0 94.064888 2550.0 120.08065 466137.0 131.625687 2534.0 138.09111 5413.0 158.860474 2409.0 167.054047 3132.0 167.184357 2707.0 177.778793 2621.0 198.550156 2716.0 202.690567 2588.0 209.077789 4701.0 215.379745 3332.0 218.983734 3066.0 237.072937 43915.0 255.083221 75187.0 330.166321 4568.0 374.156555 3216626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104458 PEPMASS=371.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 INCHI=InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+ INCHIAUX=BYNBJNABVGIMKZ-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104458 SCANS=2024 59.028702 3209.0 60.547821 3856.0 67.015244 3250.0 73.962891 5154.0 75.044319 4287.0 79.054649 5555.0 87.43766 3949.0 92.391411 4060.0 99.814888 3478.0 105.069527 19271.0 106.041054 17058.0 107.04892 7934.0 124.051758 7278.0 131.04837 8043.0 132.056458 7330.0 133.064941 4211.0 134.03624 32990.0 139.038971 5507.0 139.074936 7361.0 145.02832 3739.0 147.044006 8068.0 148.051804 5258.0 151.039383 5179.0 152.046753 66113.0 154.062256 5732.0 160.052261 30508.0 161.059998 14204.0 163.039307 30693.0 165.018127 6212.0 165.054855 7479.0 167.070099 500456.0 177.054184 59091.0 178.062225 179317.0 179.033646 200254.0 179.047302 4256.0 181.049454 4250.0 189.054855 6193.0 193.085999 5168.0 196.036148 5367.0 205.049271 304891.0 217.050217 29841.0 217.124069 4488.0 218.057907 7026.0 223.07431 5440.0 235.059006 5658.0 239.068985 8122.0 247.890015 3262.0 249.055634 5304.0 250.062653 13169.0 251.070358 16647.0 252.076447 7103.0 253.051575 5106.0 253.086014 8158.0 254.059326 5566.0 254.092346 5978.0 265.049103 13726.0 265.086609 4810.0 267.065063 41306.0 268.071869 18604.0 269.081085 19777.0 277.049316 7016.0 278.058716 6960.0 279.064453 75595.0 280.071014 28755.0 281.043732 73875.0 281.080139 54759.0 282.052063 13136.0 282.088654 27574.0 285.076691 17352.0 292.073059 14825.0 293.043915 15613.0 293.080414 21100.0 295.059326 225124.0 296.067383 52574.0 297.074219 71120.0 306.051941 7420.0 307.06012 115646.0 308.067108 93119.0 309.0383 108284.0 309.075439 311822.0 310.045288 22324.0 310.08316 95874.0 311.05484 25778.0 311.091095 19901.0 312.065155 5981.0 312.094604 27512.0 313.069916 141881.0 313.111084 6113.0 320.066254 7354.0 321.075134 16115.0 323.054749 207786.0 323.091583 8897.0 324.062408 126001.0 325.069855 356906.0 326.041199 6125.0 326.077393 7000.0 327.086121 46212.0 328.055328 4975.0 328.093018 5576.0 337.070007 337827.0 338.077698 278488.0 339.085632 176631.0 340.05542 37191.0 340.093933 129488.0 341.015533 6531.0 341.064545 516079.0 355.080414 97239.0 356.088348 532413.0 369.261383 5829.0 371.111877 10151576.0 372.975952 7632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104459 PEPMASS=208.042 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040" [M+2Na]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 INCHI=InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+ INCHIAUX=BYNBJNABVGIMKZ-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104459 SCANS=2025 58.94273 2079.0 70.851151 2141.0 73.958839 2287.0 76.614761 2202.0 84.95993 512998.0 95.048737 2861.0 99.928452 2271.0 102.970253 68038.0 104.293091 2684.0 118.048721 2242.0 118.664383 3113.0 119.049393 2672.0 120.980698 15340.0 125.986198 168233.0 143.996796 234426.0 162.006821 21964.0 164.962585 2324.0 167.012833 48853.0 167.070526 3697.0 174.984131 2572.0 184.96933 38861.0 185.023712 3026.0 207.985733 9106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104460 PEPMASS=370.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 INCHI=InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+ INCHIAUX=BYNBJNABVGIMKZ-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104460 SCANS=2026 53.74892 2779.0 54.359631 2728.0 60.86581 2905.0 76.076424 5460.0 81.070457 14861.0 82.40934 4030.0 84.081444 4290.0 87.522209 2723.0 102.091751 12715.0 116.106911 56682.0 117.110802 11175.0 118.665604 2765.0 123.116737 29809.0 124.120583 6004.0 149.060059 2713.0 159.754639 2716.0 167.069962 3689.0 177.054199 25740.0 179.033585 55554.0 181.464218 3437.0 182.718918 3178.0 249.053909 3416.0 267.064575 40852.0 281.044037 4275.0 283.263062 23926.0 284.265808 18728.0 295.059509 123018.0 296.067078 15165.0 297.038849 23033.0 297.074066 9929.0 299.093048 3422.0 309.0737 4229.0 310.047058 14458.0 311.054535 5825.0 311.091797 3975.0 312.062439 96587.0 316.21228 15169.0 317.21402 12599.0 323.054962 56588.0 324.062408 142887.0 324.106598 5920.0 325.070007 69987.0 327.085663 163663.0 328.092377 6325.0 339.047333 4633.0 339.085876 54442.0 340.057953 12049.0 340.319641 20796.0 341.32254 18335.0 355.080719 766705.0 356.084747 4564.0 369.094757 6727.0 369.80661 395125.0 370.104156 2463926.0 370.307678 112301.0 371.112579 88277.0 456.353668 3615.0 541.426758 5865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104461 PEPMASS=347.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydrobenzimidaz ol-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc3c(n2O)C(=O)CC(C)(C)C3)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O5/c1-18(2)8-11-15(12(21)9-18)20(22)17(19-11)10-6-13(23-3)16(25-5)14(7-10)24-4/h6-7,22H,8-9H2,1-5H3 INCHIAUX=JZWFFWPWYDAKAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104461 SCANS=2027 52.046059 2850.0 54.204319 3213.0 73.951363 3206.0 74.864983 3207.0 81.070007 3612.0 83.049339 6274.0 83.641708 3791.0 100.56604 3303.0 104.283142 3592.0 105.520973 3115.0 118.652206 3400.0 126.091377 15660.0 194.080383 23330.0 195.065292 173415.0 215.081665 38526.0 231.075989 4016.0 236.079391 5110.0 245.091324 7379.0 247.071289 3000.0 255.111923 4684.0 269.12738 4670.0 272.113922 6909.0 278.089478 49021.0 283.109619 5579.0 283.142487 37500.0 284.11554 20843.0 285.122833 16353.0 286.130127 6724.0 287.103485 4791.0 287.138977 79661.0 292.105164 41671.0 293.112671 14344.0 297.122589 5095.0 299.101807 26780.0 299.138 17870.0 301.117737 12028.0 301.154541 39588.0 302.162445 4956.0 314.124695 33129.0 315.133484 1233981.0 316.141113 59513.0 317.112976 22244.0 317.151337 3611.0 329.149231 100505.0 330.157104 1563807.0 332.135254 16290.0 347.15976 5114090.0 360.391693 3280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104462 PEPMASS=345.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-hydroxy-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydrobenzimidaz ol-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc3c(n2O)C(=O)CC(C)(C)C3)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O5/c1-18(2)8-11-15(12(21)9-18)20(22)17(19-11)10-6-13(23-3)16(25-5)14(7-10)24-4/h6-7,22H,8-9H2,1-5H3 INCHIAUX=JZWFFWPWYDAKAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104462 SCANS=2028 57.951279 2664.0 73.961166 2264.0 74.666252 2174.0 80.747902 2381.0 92.387253 3441.0 101.657227 2887.0 125.505119 2349.0 128.452057 2635.0 178.05101 3111.0 206.045883 5124.0 217.440247 2414.0 233.935944 2506.0 244.085831 16914.0 261.48465 2462.0 272.080841 10053.0 280.98407 10361.0 287.103851 17244.0 300.077148 2762.0 315.098969 184439.0 318.135864 4127.0 330.077454 4845.0 330.122375 151287.0 345.145966 774731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104463 PEPMASS=369.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydrobenzimidaz ol-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc3c(n2O)C(=O)CC(C)(C)C3)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O5/c1-18(2)8-11-15(12(21)9-18)20(22)17(19-11)10-6-13(23-3)16(25-5)14(7-10)24-4/h6-7,22H,8-9H2,1-5H3 INCHIAUX=JZWFFWPWYDAKAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104463 SCANS=2029 59.962551 3233.0 70.190552 2770.0 75.102242 2959.0 92.362732 4189.0 159.942932 3194.0 308.113159 6486.0 321.083923 15259.0 323.099762 70169.0 325.111877 5102.0 329.144287 4573.0 335.09964 5160.0 336.106842 30971.0 337.1138 50910.0 338.121521 17718.0 339.093842 43181.0 351.131439 20588.0 352.139343 82549.0 353.110077 17908.0 354.117096 56669.0 367.313293 11456.0 369.141907 7883059.0 370.980072 13480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104464 PEPMASS=691.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-hydroxy-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydrobenzimidaz ol-4-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc3c(n2O)C(=O)CC(C)(C)C3)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O5/c1-18(2)8-11-15(12(21)9-18)20(22)17(19-11)10-6-13(23-3)16(25-5)14(7-10)24-4/h6-7,22H,8-9H2,1-5H3 INCHIAUX=JZWFFWPWYDAKAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104464 SCANS=2030 51.647511 3331.0 60.543499 3601.0 66.748352 3570.0 70.036324 3581.0 73.958412 2897.0 75.095528 3593.0 82.094482 2680.0 83.185722 2918.0 92.387138 4696.0 103.717239 3016.0 115.158546 2964.0 115.253967 2960.0 115.976997 3160.0 138.601303 2922.0 181.062424 2960.0 190.177002 3285.0 208.27597 15521.0 303.214661 3610.0 315.098602 117605.0 330.077545 6912.0 330.122131 195967.0 339.70929 3480.0 345.14566 1073018.0 481.943115 3722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104465 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl]benzo[c]azoline-1,3-dione, iod ide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(CN1C(=O)c3ccccc3C1=O)CCC2 INCHI=InChI=1S/C19H25N2O2/c1-21-11-5-4-10-17(21)14(7-6-12-21)13-20-18(22)15-8-2-3-9-16(15)19(20)23/h2-3,8-9,14,17H,4-7,10-13H2,1H3/q+1 INCHIAUX=UMWVQFMDELFMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104465 SCANS=2031 58.06559 2672550.0 74.731956 46580.0 84.08091 60201.0 91.463768 50469.0 93.069847 65077.0 110.096893 51966.0 111.493179 46369.0 118.624977 51820.0 130.892197 56345.0 135.116379 95277.0 136.088486 43776.0 136.112579 52400.0 136.177811 69069.0 160.038544 532750.0 166.158157 343955.0 209.167679 66329.0 311.760376 66797.0 312.182648 92856.0 313.19046 244504512.0 314.629944 69848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104466 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ajmaline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-RQBLFBSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104466 SCANS=2032 50.247711 3788.0 56.04974 11279.0 60.818729 4862.0 63.86763 3981.0 64.473129 4698.0 67.05442 6290.0 72.044273 4700.0 72.080963 26587.0 80.049637 30277.0 81.069893 10618.0 82.065208 25485.0 83.049118 5450.0 84.044548 26358.0 84.080856 9768.0 91.054207 4955.0 93.069847 23788.0 96.080582 7211.0 98.096474 7218.0 98.984177 46481.0 105.069748 4998.0 106.063904 6556.0 107.08506 7197.0 108.080788 47590.0 109.064697 11375.0 110.059753 35981.0 110.088112 10225.0 110.096382 260350.0 111.079933 27048.0 118.065086 7419.0 119.08535 7920.0 120.080399 21743.0 122.095993 19657.0 126.090858 29405.0 130.064377 27059.0 130.074585 5090.0 131.073181 7939.0 132.080612 26111.0 133.102036 4624.0 134.052338 6031.0 134.096146 11499.0 136.075348 26769.0 138.091171 209255.0 144.080688 259484.0 145.088623 5797.0 145.101074 7394.0 146.060104 5525.0 146.096466 82546.0 148.112274 5399.0 152.106918 5396.0 156.101929 19328.0 157.088806 7624.0 158.096329 344740.0 160.074936 8305.0 160.111313 10641.0 162.091049 41521.0 164.107422 35691.0 168.080933 8028.0 169.087891 6376.0 170.095734 65438.0 171.104858 7119.0 172.073624 14641.0 172.111954 60056.0 174.090256 34212.0 174.991516 10702.0 176.107254 6612.0 182.096512 159947.0 182.116699 23185.0 183.104309 8445.0 184.112167 118043.0 185.106735 22246.0 186.091553 7858.0 194.096512 83215.0 195.103683 7388.0 196.111359 47216.0 197.104782 7888.0 200.109146 16928.0 208.112518 25923.0 210.090988 21828.0 210.127869 124652.0 212.106491 249354.0 212.142944 7038.0 220.112366 86259.0 222.126892 33780.0 223.13504 8079.0 224.14241 22099.0 226.123154 34606.0 226.157898 32939.0 228.139862 6417.0 235.123779 20533.0 236.143585 20358.0 237.137512 80735.0 238.122589 169636.0 238.159546 41555.0 239.154053 116850.0 240.136658 10732.0 245.117905 8122.0 248.142227 11049.0 250.154785 9174.0 252.172195 6998.0 254.154037 19528.0 255.149887 64889.0 262.159058 6906.0 263.153595 8149.0 264.142395 6905.0 264.175812 41881.0 266.154083 35532.0 274.157806 41645.0 280.169342 25727.0 281.168488 7290.0 282.184845 10249.0 284.16629 5154.0 291.18512 91994.0 292.169464 69257.0 299.211487 7417.0 307.176666 5315.0 309.195312 185412.0 310.178497 53280.0 312.182617 29837.0 326.193481 7096.0 327.206116 34707616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104467 PEPMASS=653.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ajmaline CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-RQBLFBSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104467 SCANS=2033 52.77795 2910.0 55.743622 2403.0 91.275208 3009.0 92.381012 4000.0 327.206085 825658.0 354.110291 3459.0 536.633606 2950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104468 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(3-methoxyphenyl)prop-2 -en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)C=Cc2cc(OC)c3c(c2OC)OCO3)c1 INCHI=InChI=1S/C19H18O6/c1-21-14-6-4-5-12(9-14)15(20)8-7-13-10-16(22-2)18-19(17(13)23-3)25-11-24-18/h4-10H,11H2,1-3H3/b8-7+ INCHIAUX=BCUUCVOMNSFJME-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104468 SCANS=2034 53.039249 112187.0 53.666672 61632.0 55.054691 94820.0 63.023499 68184.0 67.605827 67594.0 68.026047 554693.0 74.735321 68519.0 77.039177 146326.0 79.01828 444922.0 79.054672 307575.0 81.034119 80049.0 82.386993 73221.0 83.049782 113295.0 89.039337 101463.0 91.054688 122916.0 92.025581 694779.0 95.049454 356145.0 96.020393 114246.0 103.05423 2239673.0 104.271637 91429.0 105.070068 663149.0 107.049019 643116.0 109.064789 74391.0 111.044327 87651.0 118.041618 277616.0 121.064857 7080616.0 125.059837 5830517.0 131.04924 2524774.0 133.029037 99254.0 133.064697 1437375.0 135.044128 161106432.0 146.03624 414110.0 149.059799 4704636.0 153.054916 426919.0 157.953003 80005.0 159.055283 136308.0 161.059799 155098624.0 163.074585 854446.0 177.054749 436848.0 181.048904 565832.0 182.056824 141806.0 183.064987 2759903.0 190.02507 76564.0 192.042175 146336.0 195.065369 376911.0 205.049759 163339.0 209.044342 1467148.0 210.838821 117583.0 220.03653 1847567.0 220.61525 89949.0 235.059326 2183976.0 255.063431 97872.0 269.079132 105170.0 270.087677 93146.0 271.095673 125904.0 300.097382 98215.0 301.106659 15960661.0 310.083252 112665.0 312.097046 83646.0 313.105255 123022.0 325.104889 101343.0 343.117188 34675176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104469 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(3-methoxyphenyl)prop-2 -en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)C=Cc2cc(OC)c3c(c2OC)OCO3)c1 INCHI=InChI=1S/C19H18O6/c1-21-14-6-4-5-12(9-14)15(20)8-7-13-10-16(22-2)18-19(17(13)23-3)25-11-24-18/h4-10H,11H2,1-3H3/b8-7+ INCHIAUX=BCUUCVOMNSFJME-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104469 SCANS=2035 63.616581 3216.0 66.735626 3523.0 67.715927 2879.0 73.946136 3902.0 82.391571 3248.0 106.916977 3626.0 136.195938 2652.0 146.288574 3058.0 148.865082 2613.0 157.957642 4438.0 311.091095 126039.0 320.064331 40048.0 333.073761 30146.0 335.088196 119755.0 350.076385 14683.0 351.083191 54925.0 365.099304 5472488.0 383.109497 54203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104470 PEPMASS=276.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL11773 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C INCHI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) INCHIAUX=PIJVFDBKTWXHHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104470 SCANS=2036 58.029789 4769.0 58.065529 87106.0 61.239799 3745.0 72.937477 3538.0 79.021507 5198.0 86.426529 3836.0 134.096069 18227.0 146.061401 16429.0 147.067474 115136.0 147.079498 6205.0 160.076752 18447.0 161.083099 89760.0 162.091125 9351008.0 173.082779 7966.0 176.106735 1820713.0 188.10672 503554.0 195.949356 14730.0 197.943893 5342.0 204.126205 4173.0 208.883591 18017.0 211.631027 4691.0 219.112473 11524177.0 226.893402 17688.0 232.180222 22197.0 233.127991 1251017.0 234.951126 8438.0 245.12796 367653.0 252.871078 39518.0 275.88913 6760.0 275.92276 6540.0 276.169952 913111.0 292.204346 4095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104471 PEPMASS=298.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL11773 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C INCHI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) INCHIAUX=PIJVFDBKTWXHHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104471 SCANS=2037 66.240623 2540.0 71.693512 3033.0 73.952393 2745.0 82.394974 3374.0 136.206055 2931.0 151.572266 2891.0 234.296341 3157.0 236.982727 3741.0 237.907791 4027.0 237.958267 5504.0 237.984161 16965.0 240.123032 5355.0 274.982178 5044.0 298.152008 3719948.0 300.062256 15715.0 315.883148 10839.0 316.162445 422167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104472 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104472 SCANS=2038 64.015533 44778.0 66.744034 46181.0 68.850166 55304.0 87.673462 38765.0 104.282219 40298.0 123.652321 39569.0 132.022247 287929.0 135.009293 178403.0 196.053848 104237.0 209.867798 84372.0 211.040314 252752.0 212.048431 249593.0 223.04039 282269.0 224.047775 816601.0 226.027527 323648.0 239.034592 1066258.0 240.043015 648460.0 266.891998 55908.0 267.029938 1896511.0 268.037964 70573552.0 269.190125 63302.0 281.817291 220344.0 283.061279 172219168.0 284.314606 208215.0 303.412231 51696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104473 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104473 SCANS=2039 73.948837 3999.0 81.34523 2921.0 94.711998 3023.0 104.279747 3602.0 107.049011 4861.0 118.041458 4414.0 121.02832 3472.0 123.044037 62211.0 127.07309 70772.0 133.065262 5064.0 135.044449 6637.0 136.196426 3560.0 138.088989 114920.0 149.023575 55986.0 152.010559 41077.0 153.018265 22627.0 163.037918 4581.0 168.099411 97698.0 170.021225 62673.0 179.033752 20241.0 201.053741 4850.0 229.085907 137443.0 240.234726 10710.0 242.057083 24168.0 253.048889 64366.0 257.081329 41993.0 269.042816 29937.0 270.051971 212241.0 279.916687 3945.0 283.83606 19932.0 284.068329 6121.0 285.075623 10732457.0 285.176514 1001659.0 286.321869 17131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104474 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104474 SCANS=2040 73.962646 2544.0 76.695824 2221.0 88.876083 2708.0 98.3452 2559.0 112.086746 2309.0 144.882935 2556.0 209.804474 2556.0 224.048691 3141.0 225.241119 2504.0 239.035706 5350.0 240.043091 5505.0 267.030914 15905.0 268.037811 638576.0 283.061249 1476570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104475 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104475 SCANS=2041 50.873981 2626.0 59.013168 3933.0 59.484039 2384.0 66.73954 3767.0 71.123917 2928.0 82.393631 3435.0 104.277817 3306.0 107.153648 2760.0 112.999031 2736.0 129.890686 3276.0 132.02063 3543.0 152.97879 9425.0 208.225021 13221.0 211.039444 5048.0 215.165039 19880.0 223.039001 3756.0 224.047745 17054.0 226.026901 3934.0 236.930069 11359.0 239.034775 26162.0 240.043411 11274.0 265.17923 3619.0 267.029846 42417.0 268.03772 1669669.0 281.817383 4278.0 283.061279 4020772.0 284.314911 3642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104476 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104476 SCANS=2042 61.615761 3294.0 66.739761 3682.0 73.949051 3501.0 82.600304 3063.0 88.476227 4537.0 90.992607 3314.0 98.829559 4325.0 107.048851 5224.0 117.84697 3568.0 118.041321 6828.0 120.293892 3746.0 123.043854 70048.0 127.072937 115100.0 133.063965 4822.0 137.736206 3185.0 138.088867 225794.0 139.040176 3522.0 149.023117 73521.0 152.010468 55388.0 153.017746 34122.0 168.099365 190974.0 170.021149 67255.0 179.034317 27783.0 201.056976 4738.0 215.069595 3396.0 229.085861 134613.0 242.05658 19478.0 252.042053 17970.0 253.048981 80086.0 257.081696 32669.0 269.042877 41473.0 270.051758 261608.0 280.901306 4488.0 283.835846 17083.0 284.065948 5320.0 285.075439 12412131.0 285.176971 1859088.0 286.323273 15087.0 558.094177 3937.0 589.282959 4213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104477 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104477 SCANS=2043 63.019821 3606.0 82.377586 3910.0 92.357224 4125.0 103.053787 5068.0 104.258331 4920.0 105.069389 4067.0 107.048782 22452.0 107.465782 3354.0 109.966797 3246.0 111.006889 3712.0 118.041344 35404.0 121.027458 3645.0 123.034477 7318.0 123.044037 178263.0 133.064423 21682.0 138.088638 18718.0 139.0392 8569.0 149.023422 166745.0 152.010437 195904.0 153.018036 79003.0 159.080978 4426.0 163.038391 7030.0 166.537964 4214.0 167.03421 4080.0 168.099289 16307.0 170.021057 153604.0 179.033875 51376.0 183.081665 3835.0 187.076172 4666.0 197.058624 8731.0 201.054337 6961.0 201.090088 3692.0 213.054504 14463.0 229.085938 340279.0 239.072784 4286.0 240.230896 21357.0 241.051498 5259.0 242.056763 88690.0 252.042542 40170.0 253.049332 213690.0 255.064911 15866.0 257.081146 48578.0 257.320343 4254.0 267.065704 4756.0 269.04422 115975.0 270.052002 608145.0 283.06015 6054.0 283.834106 29999.0 284.065002 7215.0 285.075592 17419174.0 286.332031 29741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104478 PEPMASS=307.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104478 SCANS=2044 50.90472 2371.0 67.675346 2359.0 72.832237 2155.0 73.942299 3109.0 85.80806 2187.0 91.19841 2392.0 124.045914 2329.0 129.927231 2374.0 136.191986 3457.0 225.222046 3354.0 307.057343 783081.0 307.187561 81280.0 325.067322 9587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104479 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104479 SCANS=2045 55.164951 3147.0 60.221809 2966.0 66.956192 2325.0 76.123123 2851.0 82.412933 2316.0 92.390373 3757.0 103.304932 2527.0 116.928581 5797.0 153.4758 2723.0 188.163559 2666.0 234.498062 2533.0 268.038147 12090.0 269.034027 2991.0 283.061493 75024.0 283.094208 4462.0 452.228149 2973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104480 PEPMASS=307.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104480 SCANS=2046 55.84483 2026.0 56.56897 2448.0 56.775539 2342.0 63.425529 2036.0 74.270058 2504.0 74.578232 2101.0 82.396477 2276.0 97.834846 2157.0 144.348022 2375.0 195.436203 2347.0 307.056976 509457.0 307.144165 11298.0 307.187408 45453.0 307.222504 4355.0 325.068298 2723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104481 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104481 SCANS=2047 53.44812 2317.0 58.798969 2560.0 58.94796 2491.0 66.750237 4140.0 70.237259 2555.0 106.395729 3323.0 134.962677 2752.0 148.199036 2743.0 201.201096 2918.0 245.181961 2993.0 268.036041 3242.0 283.061249 27247.0 567.296692 4324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104482 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104482 SCANS=2048 56.111172 2365.0 69.855614 2571.0 82.395523 2821.0 157.972244 2929.0 268.00882 2962.0 268.038452 17021.0 283.06131 86038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104483 PEPMASS=683.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyllycaconitine Perchlorate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14 INCHI=InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22?,24+,25+,27?,28+,29?,30+,33+,34?,35-,36+,37+/m1/s1 INCHIAUX=XLTANAWLDBYGFU-HWTSXHGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104483 SCANS=2049 55.054779 7260.0 56.049881 46213.0 58.06554 462958.0 58.173531 6261.0 59.049541 14215.0 67.054619 25640.0 69.034073 9343.0 69.480148 6682.0 70.065399 16930.0 71.049423 194312.0 72.0811 151451.0 75.044296 814393.0 79.054291 38078.0 80.049606 109240.0 81.070061 28246.0 82.065338 16632.0 84.080856 195621.0 85.02845 55300.0 85.064796 32343.0 86.059982 11124.0 87.04409 108612.0 88.075623 16481.0 91.054253 115021.0 92.928871 6450.0 93.057602 25840.0 93.069687 41452.0 94.064919 45966.0 95.049088 14327.0 96.080597 40725.0 97.064857 25126.0 98.060143 52652.0 98.096413 106777.0 100.075737 67893.0 101.059624 10347.0 102.091003 11869.0 103.038437 6721.0 103.053902 8345.0 104.267754 7990.0 105.069618 75750.0 106.065323 7484.0 107.049019 44285.0 107.085083 8532.0 108.080612 3226122.0 109.064819 76505.0 110.096252 93952.0 111.080177 7749.0 112.075684 79314.0 114.091293 115046.0 115.053543 6486.0 116.070709 6986.0 117.069611 66962.0 119.048828 76902.0 119.08519 26636.0 120.043793 7792.0 120.080917 8059.0 121.06517 58861.0 121.088432 174084.0 122.096252 1724946.0 123.08007 31577.0 123.103943 117299.0 124.075172 11573.0 124.111862 233677.0 125.059418 9489.0 126.091949 21950.0 129.069794 85597.0 130.086441 10512.0 131.085129 74318.0 133.064468 16395.0 134.096344 50994.0 135.080307 70668.0 136.075363 65136.0 136.111847 41118.0 137.059448 76675.0 138.091232 125188.0 139.075394 8292.0 141.069321 63060.0 143.085114 57140.0 144.101242 48652.0 145.064758 59685.0 145.088287 6800.0 145.100662 38691.0 146.023712 68403.0 146.060135 16662.0 146.071884 24839.0 146.096146 27893.0 147.080185 71119.0 148.112061 34729.0 149.095749 11371.0 150.09082 7668.0 150.919586 7445.0 151.074905 72355.0 153.069672 30645.0 154.122406 203994.0 155.085403 75289.0 157.064835 38904.0 157.100616 25973.0 158.0728 10685.0 158.09584 16624.0 159.080353 86204.0 160.075256 25898.0 160.111633 96349.0 161.095596 31745.0 162.0905 16625.0 162.128464 15290.0 163.076004 14042.0 164.106384 10994.0 165.069702 30410.0 167.085419 52773.0 169.06398 7664.0 169.100418 49784.0 170.059937 7627.0 171.08049 108788.0 172.111862 34005.0 173.095856 95480.0 174.091003 36080.0 174.128845 47041.0 175.074905 10892.0 175.096558 7672.0 175.112579 15350.0 175.135132 14602.0 176.106232 13932.0 176.142776 8342.0 178.076462 16289.0 179.084976 51551.0 180.101288 33238.0 181.064392 25747.0 181.100845 81387.0 183.080338 60736.0 183.116257 39706.0 184.110779 27605.0 185.095612 59679.0 185.118362 11799.0 186.127609 41070.0 187.11319 25615.0 187.134338 7519.0 188.070221 936579.0 188.105957 28830.0 188.143051 25344.0 189.090195 13318.0 190.122375 32060.0 191.084549 40270.0 192.093643 11602.0 193.085114 7887.0 193.101349 135189.0 195.08136 23493.0 195.116409 89679.0 197.09581 43351.0 197.131622 23446.0 198.126297 14473.0 199.074539 14426.0 199.11142 13664.0 200.106491 35387.0 200.142639 29782.0 201.090744 42740.0 201.111313 6975.0 201.151047 10499.0 202.122818 87034.0 202.159958 9667.0 203.085266 28254.0 203.107071 6295.0 203.128815 52476.0 204.091461 15570.0 204.138641 47912.0 205.100616 69024.0 205.120636 12848.0 206.108383 12197.0 207.079788 11224.0 207.116379 88453.0 209.096588 46925.0 209.131363 46325.0 210.127563 15132.0 211.076355 7553.0 211.112015 54542.0 212.140366 8985.0 213.091232 10874.0 215.105942 14800.0 215.128448 10427.0 216.065155 7264320.0 217.100372 35943.0 217.121414 10562.0 219.080154 7633.0 219.116394 138292.0 221.095444 54430.0 221.133102 96504.0 222.102737 10764.0 222.126373 11499.0 223.111252 86576.0 223.1483 8833.0 224.14444 13514.0 225.129089 52613.0 225.148331 7627.0 226.121948 28955.0 228.136658 43973.0 229.099396 12971.0 229.144989 13864.0 230.153595 28961.0 231.118393 53356.0 232.132553 9504.0 233.09552 12839.0 233.131622 42506.0 235.111649 32795.0 236.141479 10970.0 237.126358 94288.0 238.160385 12412.0 239.104767 10896.0 239.143845 13889.0 240.135529 21117.0 241.123688 9409.0 242.113556 9004.0 244.132065 8565.0 246.148239 11046.0 247.110336 101828.0 247.137131 10932.0 248.14476 22539.0 249.126297 87253.0 250.129196 6577.0 250.158813 28032.0 251.108429 14857.0 251.142517 84113.0 252.138092 23187.0 253.123108 27042.0 253.158508 46785.0 255.136383 33070.0 258.147675 75695.0 259.110992 32298.0 261.127106 33290.0 263.140656 30525.0 265.123077 76059.0 265.15036 11225.0 266.152954 14216.0 266.1875 11220.0 269.152344 15222.0 270.185577 12848.0 271.133179 9808.0 275.133118 9611.0 276.138824 25948.0 276.173676 100755.0 277.123291 15783.0 278.154022 49766.0 279.138672 87784.0 280.167999 43898.0 281.152344 30189.0 282.15097 9793.0 282.184265 12274.0 283.133209 13228.0 283.170135 25714.0 284.163177 41462.0 291.136963 27008.0 292.167419 13833.0 294.149292 21071.0 294.185242 115819.0 296.162659 13277.0 297.147034 27135.0 298.178101 10414.0 301.836945 9193.0 304.168518 77099.0 308.162018 24577.0 308.199158 131282.0 309.148132 25723.0 310.179047 36921.0 311.164642 46321.0 312.194336 85221.0 316.186005 8295.0 322.181213 120365.0 324.192047 8199.0 326.173706 21925.0 326.210693 198067.0 328.18866 10737.0 336.194397 218940.0 340.18634 16290.0 340.226868 144452.0 342.205078 13317.0 344.221741 27471.0 353.149109 164269.0 354.205383 865395.0 358.196716 25001.0 358.239899 132213.0 368.21994 185723.0 372.213226 27440.0 386.231903 804517.0 400.245178 61207.0 404.236755 25678.0 418.257019 67356.0 509.239471 15211.0 527.252502 40780.0 537.242065 14382.0 541.271118 186928.0 545.257202 13178.0 555.244263 44775.0 559.279602 188537.0 569.262817 174317.0 573.191467 11608.0 573.295105 362218.0 577.289612 70633.0 587.273621 271301.0 591.303833 208699.0 601.290405 402354.0 605.321289 221471.0 619.300781 662101.0 633.317017 185071.0 651.325867 533209.0 651.450806 14457.0 665.344421 134787.0 678.646179 12541.0 678.782715 24678.0 683.352539 43525024.0 688.093506 14250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104484 PEPMASS=705.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyllycaconitine Perchlorate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14 INCHI=InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22?,24+,25+,27?,28+,29?,30+,33+,34?,35-,36+,37+/m1/s1 INCHIAUX=XLTANAWLDBYGFU-HWTSXHGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104484 SCANS=2050 54.238529 4009.0 56.16082 3870.0 58.065529 16415.0 71.049294 9393.0 75.04435 59265.0 82.064972 7044.0 91.054428 5512.0 98.095993 5884.0 108.08062 5386.0 109.064178 4236.0 109.885933 3963.0 122.096207 23733.0 123.080566 5011.0 125.887497 3858.0 135.07962 5428.0 143.085037 5554.0 147.080841 5883.0 150.091614 32904.0 150.103622 5217.0 154.121399 3981.0 175.899216 4697.0 176.822952 3966.0 179.085175 6205.0 192.094315 4002.0 193.100998 5858.0 216.065048 41776.0 219.116241 16011.0 221.131073 5928.0 237.126648 6805.0 240.063049 16335.0 247.110092 5963.0 249.125137 4276.0 251.142471 8644.0 253.158951 5464.0 261.124817 4824.0 262.179352 5672.0 265.122314 4516.0 276.174622 7223.0 279.138184 15381.0 283.167633 8060.0 304.170135 4458.0 308.2005 17756.0 311.164978 7149.0 336.196075 17880.0 340.227173 37966.0 354.204559 4786.0 368.221283 72747.0 372.253448 101900.0 383.180206 7276.0 386.231873 17795.0 400.247437 502219.0 408.213715 7311.0 409.221436 121487.0 415.208282 22998.0 418.258698 61267.0 422.225891 7689.0 432.274506 9419.0 440.239532 83663.0 450.283478 76216.0 458.250427 207035.0 472.265472 46043.0 541.27179 17440.0 573.295044 28035.0 601.288269 20311.0 605.318359 45496.0 633.311707 43204.0 655.295288 30481.0 665.339722 5494.0 673.309082 9687.0 705.3349 6562263.0 710.290833 4777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104485 PEPMASS=430.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peiminine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(O)CCC54C)C3CCC1C2(C)O INCHI=InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 INCHIAUX=IQDIERHFZVCNRZ-YUYPDVIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104485 SCANS=2051 50.105381 4470.0 57.74036 5352.0 82.398682 5544.0 98.096893 11525.0 105.290497 19862.0 105.298752 12103.0 112.112007 25557.0 138.127533 247027.0 138.139069 12133.0 410.160248 23143.0 410.308502 7765.0 412.320099 18895170.0 414.503571 12385.0 428.020966 32616.0 430.330444 34771976.0 432.663391 37612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104486 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peiminine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(O)CCC54C)C3CCC1C2(C)O INCHI=InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 INCHIAUX=IQDIERHFZVCNRZ-YUYPDVIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104486 SCANS=2052 66.738533 4210.0 69.159233 3911.0 95.645111 4287.0 98.096222 17693.0 112.111816 9144.0 127.426567 4216.0 128.096863 4006.0 138.127609 221045.0 157.958405 4768.0 370.878418 7950.0 396.291046 10697.0 410.169373 25921.0 412.320068 28172846.0 414.487335 28028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104487 PEPMASS=367.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23FN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=QKYFTJAFLSJTGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104487 SCANS=2053 56.0499 83628.0 57.057751 17764.0 58.06551 27211.0 68.049896 8184.0 68.10778 4137.0 70.065353 45247.0 71.060669 45346.0 71.07312 10538.0 82.395889 4654.0 83.029327 38063.0 83.06057 1171103.0 84.062714 4440.0 84.06842 155134.0 85.076141 296918.0 86.083923 22139.0 87.091812 9368.0 92.370598 5754.0 95.937462 3929.0 96.439583 4306.0 97.076019 1567938.0 98.083794 39216.0 99.091713 37525.0 104.27877 4351.0 108.74987 6309.0 109.044724 4496649.0 117.07 5291.0 121.065002 6155.0 122.052406 27884.0 123.060226 6716.0 131.085617 5487.0 133.064575 7781.0 135.059921 7155.0 136.055206 5515.0 137.063248 6667.0 138.070679 70245.0 143.775574 4443.0 145.064636 235457.0 147.059616 5013.0 147.080383 36894.0 149.063385 29567.0 150.071274 38502.0 151.078995 19192.0 152.086792 1119177.0 159.08017 23833.0 161.059433 51156.0 163.098831 263025.0 164.086624 78762.0 165.081589 9506.0 166.102448 8688.0 172.05217 5740.0 173.059219 55539.0 173.08284 7033.0 174.067154 49505.0 174.092484 6455.0 175.074905 95031.0 179.098099 6858.0 186.091415 10762.0 187.075089 20126.0 188.107147 53966.0 191.097855 92360.0 192.105743 69612.0 193.113388 248120.0 194.121445 89456.0 200.069 8996.0 201.077698 4769.0 202.086182 56928.0 203.073273 7908.0 203.093643 167226.0 205.113617 24313.0 207.129211 24985.0 214.086166 105415.0 215.094147 52583.0 216.101578 1296532.0 228.102829 31728.0 229.133591 26582.0 230.116425 25813.0 230.140976 6922.0 240.101349 9726.0 251.264816 5208.0 253.102753 36046.0 255.111832 24431.0 257.12796 236636.0 258.135742 908027.0 269.098236 5900.0 281.095764 18197.0 283.113678 8576.0 324.135101 13196.0 339.184143 7097.0 365.367188 28156.0 367.180878 20640002.0 369.006409 26022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104488 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23FN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=QKYFTJAFLSJTGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104488 SCANS=2054 50.137199 2559.0 65.149017 2092.0 74.154137 2158.0 82.402481 2755.0 83.280899 2265.0 84.311302 2146.0 89.632278 2396.0 124.761017 2263.0 144.463013 2510.0 214.153183 2463.0 389.162964 653644.0 408.622314 2520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104489 PEPMASS=399.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxyisoquinolyl 4,5-dimethoxy-2-nitrophenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC INCHI=InChI=1S/C20H18N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10H,1-4H3 INCHIAUX=YQHPOSDABMOWAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104489 SCANS=2055 82.028793 3971.0 84.184967 2931.0 86.971008 3538.0 113.531738 3523.0 139.518494 3224.0 181.113983 4875.0 188.070374 599691.0 191.057632 5239.0 206.080948 2995497.0 206.849365 4175.0 208.084427 4108.0 219.022003 12459.0 229.097687 24318.0 234.049042 7527.0 234.07576 223330.0 278.079071 3086.0 279.124176 13371.0 294.079834 4012.0 294.111755 23099.0 296.128021 7866.0 307.082825 6452.0 308.093262 4007.0 309.098633 18711.0 310.10614 81116.0 311.114258 38770.0 322.106201 47626.0 324.121887 48074.0 338.101379 254046.0 352.117554 14560.0 353.125519 74987.0 384.09668 3414.0 397.063171 4292.0 399.11795 4961679.0 401.191925 4415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104490 PEPMASS=421.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxyisoquinolyl 4,5-dimethoxy-2-nitrophenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC INCHI=InChI=1S/C20H18N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10H,1-4H3 INCHIAUX=YQHPOSDABMOWAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104490 SCANS=2056 52.987591 2591.0 66.909286 2434.0 75.078117 2795.0 136.196121 2965.0 153.392593 2545.0 157.956619 3477.0 210.746674 2531.0 308.090912 4503.0 336.08728 10437.0 337.091797 6360.0 352.117218 157806.0 375.10791 10816.0 421.099731 2161350.0 439.111176 3736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104491 PEPMASS=482.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(3-piperidylpr opyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCCN1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H32ClN3O3/c1-19-23(18-26(32)29-13-6-16-30-14-4-3-5-15-30)24-17-22(34-2)11-12-25(24)31(19)27(33)20-7-9-21(28)10-8-20/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,29,32) INCHIAUX=NJXNGTJLEUQWSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104491 SCANS=2057 50.015659 10409.0 51.023369 10761.0 58.06559 41369.0 58.844601 10544.0 58.847271 10288.0 70.065338 6870.0 70.28138 5287.0 75.023163 13224.0 79.017967 6410.0 82.399277 6197.0 86.059959 25316.0 86.096474 162642.0 86.999588 49537.0 96.080589 27154.0 98.096336 452181.0 100.075623 9587.0 109.991142 5751.0 110.09687 7085.0 110.998703 47159.0 112.111809 31933.0 124.111847 182187.0 125.015121 23533.0 126.127533 1550320.0 129.010269 6614.0 136.212067 7414.0 138.567932 5891.0 138.994293 16051181.0 139.421341 7326.0 140.99057 6456.0 143.154251 99608.0 153.138474 32662.0 157.005493 11975.0 160.075577 29771.0 162.09111 6581.0 169.116974 9001.0 169.133224 257270.0 174.090988 666022.0 186.093369 7692.0 188.106873 33119.0 196.053497 56705.0 197.036713 23782.0 202.085907 26898.0 214.085815 27690.0 215.117691 27028.0 243.149658 9568.0 257.129883 10156.0 258.134918 76697.0 263.093903 237990.0 277.108734 26556.0 283.03717 6872.0 298.062347 553973.0 298.094604 23041.0 300.079224 8439.0 312.077423 3344700.0 322.062744 12099.0 326.094757 13615.0 340.07077 58289.0 369.097626 29775.0 379.120819 85604.0 397.130127 7282331.0 399.144684 86014.0 467.198883 10179.0 479.476318 27472.0 482.219177 33377100.0 484.983582 13195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104492 PEPMASS=504.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(3-piperidylpr opyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCCN1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H32ClN3O3/c1-19-23(18-26(32)29-13-6-16-30-14-4-3-5-15-30)24-17-22(34-2)11-12-25(24)31(19)27(33)20-7-9-21(28)10-8-20/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,29,32) INCHIAUX=NJXNGTJLEUQWSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104492 SCANS=2058 107.227699 3179.0 126.127876 3268.0 135.846603 2788.0 165.136566 6650.0 378.904022 3085.0 430.669464 3265.0 504.201691 3435110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104493 PEPMASS=526.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(3-piperidylpr opyl)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCCN1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H32ClN3O3/c1-19-23(18-26(32)29-13-6-16-30-14-4-3-5-15-30)24-17-22(34-2)11-12-25(24)31(19)27(33)20-7-9-21(28)10-8-20/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,29,32) INCHIAUX=NJXNGTJLEUQWSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104493 SCANS=2059 53.778358 2407.0 63.1059 2421.0 73.958168 3154.0 74.544601 2812.0 76.605164 2369.0 92.380653 2969.0 112.219902 2812.0 154.990112 35843.0 327.190277 3152.0 342.218414 26457.0 364.070679 2601.0 526.208984 5687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104494 PEPMASS=516.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(3-piperidylpr opyl)acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCCN1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H32ClN3O3/c1-19-23(18-26(32)29-13-6-16-30-14-4-3-5-15-30)24-17-22(34-2)11-12-25(24)31(19)27(33)20-7-9-21(28)10-8-20/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,29,32) INCHIAUX=NJXNGTJLEUQWSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104494 SCANS=2060 54.627899 2754.0 54.888561 2600.0 61.987961 10852.0 63.49229 2602.0 76.207603 2872.0 76.344643 2720.0 78.012962 2814.0 82.40715 3183.0 83.836067 2532.0 90.376381 2526.0 94.198723 3965.0 156.98793 4582.0 174.956543 5246.0 185.413696 2997.0 289.794067 2429.0 298.713745 2569.0 324.758057 2840.0 327.510071 2700.0 359.526093 2379.0 491.899414 2895.0 516.182861 60491.0 539.5177 2672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104495 PEPMASS=303.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-hydroxy-4,6-dimethoxyphenyl)-2-(4-methoxyphenyl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(=O)c2c(O)cc(OC)cc2OC)cc1 INCHI=InChI=1S/C17H18O5/c1-20-12-6-4-11(5-7-12)8-14(18)17-15(19)9-13(21-2)10-16(17)22-3/h4-7,9-10,19H,8H2,1-3H3 INCHIAUX=ROJOJPXRGHLGTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104495 SCANS=2061 57.339409 3409.0 66.404427 3222.0 71.004066 3506.0 73.127228 3488.0 77.039177 4443.0 78.046783 5673.0 80.606079 3682.0 82.392776 4125.0 91.054428 20490.0 109.064919 64163.0 116.052933 7510.0 121.064857 5629353.0 121.409729 6350.0 135.044373 16633.0 136.274918 3782.0 137.059784 196038.0 139.07547 19171.0 149.059799 4868087.0 155.070282 178801.0 159.065521 24972.0 163.039062 18013.0 165.055023 21753.0 167.070343 2733106.0 181.049423 46583.0 195.065262 1330271.0 211.073685 3379.0 225.090576 7671.0 239.069885 6461.0 254.093246 50355.0 255.06514 22872.0 256.884613 5021.0 257.117035 1223098.0 270.088776 86010.0 285.111847 1369767.0 288.097382 3565.0 303.122314 3425404.0 315.332123 3608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104496 PEPMASS=325.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-hydroxy-4,6-dimethoxyphenyl)-2-(4-methoxyphenyl)ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(=O)c2c(O)cc(OC)cc2OC)cc1 INCHI=InChI=1S/C17H18O5/c1-20-12-6-4-11(5-7-12)8-14(18)17-15(19)9-13(21-2)10-16(17)22-3/h4-7,9-10,19H,8H2,1-3H3 INCHIAUX=ROJOJPXRGHLGTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104496 SCANS=2062 53.84148 2925.0 55.42601 2431.0 56.96526 11657.0 73.823318 2634.0 82.43692 2730.0 121.028397 85545.0 121.064812 148771.0 122.031387 5417.0 122.068268 16515.0 131.049179 99816.0 132.052429 5030.0 145.530334 2997.0 147.044647 21193.0 173.096527 13403.0 189.05014 5737.0 198.056885 3500.0 207.080231 15694.0 225.090881 79213.0 226.070129 3240.0 226.093933 23780.0 229.03894 6339.0 238.401321 3554.0 239.081116 4701.0 250.590851 3090.0 257.117157 3084.0 267.137634 818665.0 268.14093 240007.0 269.145477 7215.0 288.091003 4839.0 304.103271 435375.0 304.605286 306599.0 304.636322 6628.0 305.105438 40251.0 310.082275 4525.0 313.108582 90332.0 313.61026 56730.0 322.112396 20458.0 322.614258 11516.0 323.096344 27734.0 324.098633 4861.0 324.619019 27989.0 325.104156 3029585.0 341.065613 48255.0 341.107147 17611.0 342.071442 12595.0 343.115295 21292.0 344.0578 3420.0 354.390106 2997.0 359.079529 391382.0 360.082825 87675.0 361.081665 4095.0 363.070496 5021.0 366.130646 47173.0 377.09024 461202.0 378.093231 111486.0 379.091461 5805.0 382.096008 23938.0 383.099243 6464.0 395.100616 99311.0 396.104584 22880.0 400.106659 25402.0 401.115265 3366.0 418.114532 4464.0 459.146667 17327.0 460.15155 12897.0 477.157715 16433.0 478.160614 13245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104497 PEPMASS=301.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-hydroxy-4,6-dimethoxyphenyl)-2-(4-methoxyphenyl)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(=O)c2c(O)cc(OC)cc2OC)cc1 INCHI=InChI=1S/C17H18O5/c1-20-12-6-4-11(5-7-12)8-14(18)17-15(19)9-13(21-2)10-16(17)22-3/h4-7,9-10,19H,8H2,1-3H3 INCHIAUX=ROJOJPXRGHLGTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104497 SCANS=2063 54.587669 2189.0 79.192017 2116.0 91.357132 1873.0 92.393082 2355.0 98.402161 2223.0 100.964828 2669.0 153.055695 7543.0 164.927231 34765.0 164.952515 2508.0 165.019516 9010.0 174.955063 4048.0 179.035416 3529.0 180.042038 5347.0 232.925095 29156.0 254.90625 11222.0 265.122498 9971.0 271.060577 11049.0 273.078705 2777.0 286.048889 4722.0 286.083618 34337.0 289.247742 2312.0 301.072571 18115.0 301.107758 234371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104498 PEPMASS=199.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104498 SCANS=2064 50.065411 3574.0 51.13903 3374.0 73.813423 3573.0 73.944931 3609.0 74.096718 76126.0 84.959938 6589.0 92.370506 5802.0 100.075684 21170.0 104.276039 5501.0 149.968079 4654.0 152.94841 5025.0 158.061264 5742.0 159.00592 40784.0 171.091797 81372.0 174.984314 7167.0 175.983032 13741.0 180.983444 9314.0 182.084152 7887.0 182.117294 17960.0 184.063309 35948.0 198.077148 34077.0 199.086533 34074608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104499 PEPMASS=199.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104499 SCANS=2065 66.742798 3709.0 74.096764 87079.0 82.39753 3620.0 83.085716 3638.0 96.046387 3726.0 100.075653 31800.0 117.13681 3789.0 125.002342 14792.0 142.255035 3734.0 158.002289 6142.0 171.091629 28928.0 174.984802 6499.0 175.984177 14718.0 176.013321 4690.0 182.117096 7785.0 184.063461 20458.0 198.078873 19590.0 198.362717 30811.0 199.086502 19462616.0 199.814453 28238.0 235.892365 4488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104500 PEPMASS=199.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104500 SCANS=2066 53.49464 3714.0 55.02438 3425.0 61.010811 6111.0 61.998131 3972.0 74.096779 66684.0 84.960136 5395.0 94.543999 4121.0 100.075447 19230.0 131.049606 5135.0 159.005478 39880.0 171.091736 95941.0 175.983459 8300.0 180.982346 6611.0 182.116608 8120.0 184.063049 38336.0 198.078018 45467.0 198.35759 50026.0 199.086517 39153016.0 199.820114 46279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104501 PEPMASS=197.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104501 SCANS=2067 52.158779 2023.0 66.680817 2211.0 68.331947 2099.0 82.87648 1858.0 85.479469 2241.0 110.272057 1993.0 127.743881 2031.0 182.048843 3536.0 196.732773 2443.0 196.847595 2213.0 197.072113 555218.0 206.514465 2266.0 230.790878 2658.0 259.727478 2229.0 301.052765 2212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104502 PEPMASS=197.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104502 SCANS=2068 58.12912 2513.0 61.987949 3001.0 73.45665 2606.0 73.956596 2788.0 89.736633 2849.0 103.976196 3230.0 110.866417 3042.0 112.985138 3758.0 118.658096 2634.0 124.380333 2453.0 136.22049 2599.0 144.766281 2403.0 147.243668 2244.0 168.926117 2682.0 169.07724 11068.0 182.048828 70822.0 186.435867 2600.0 196.064194 41863.0 197.072174 4079884.0 208.356033 12968.0 211.912521 2441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104503 PEPMASS=197.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104503 SCANS=2069 52.44862 2308.0 57.591869 2235.0 60.606689 2331.0 74.323372 2797.0 80.887871 2411.0 103.97654 5627.0 112.985657 4906.0 129.055679 3637.0 132.71759 2312.0 157.356216 2696.0 169.075897 3191.0 171.535248 2412.0 182.048782 27662.0 196.064377 13078.0 197.07193 2134753.0 215.797821 2464.0 383.553955 2527.0 393.383728 2577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104504 PEPMASS=338.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-nitrophenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)-1,3-thiazole CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1 INCHI=InChI=1S/C18H15N3O2S/c22-21(23)16-7-5-14(6-8-16)17-12-24-18(19-17)20-10-9-13-3-1-2-4-15(13)11-20/h1-8,12H,9-11H2 INCHIAUX=OEDLAFZNROBKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104504 SCANS=2070 58.173481 3172.0 58.217869 3044.0 73.964439 3201.0 92.388298 4109.0 105.069817 427130.0 106.84269 3331.0 115.054237 24176.0 117.069771 373542.0 118.662758 3783.0 132.080551 14260.0 156.08075 3784.0 156.567184 3270.0 158.083649 4237.0 174.025101 7433.0 176.039215 7021.0 188.040207 6564.0 204.034714 6869.0 220.030319 26659.0 222.032227 16096.0 232.029144 38339.0 234.032745 718158.0 246.032074 15179.0 251.074158 4527.0 263.076141 15417.0 292.102936 42084.0 295.065338 46390.0 305.599579 4412.0 308.096802 55409.0 309.068695 164859.0 321.06665 5318.0 324.092102 791188.0 336.08017 47042.0 337.08252 4369.0 338.095001 9196481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104505 PEPMASS=311.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-ethoxyphenyl)-N-(2-1,2,3,4-tetrahydroisoquinolylmethyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCN1CCc2ccccc2C1 INCHI=InChI=1S/C19H22N2O2/c1-2-23-18-10-6-5-9-17(18)19(22)20-14-21-12-11-15-7-3-4-8-16(15)13-21/h3-10H,2,11-14H2,1H3,(H,20,22) INCHIAUX=UXMKYLOOFICPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104505 SCANS=2071 55.58181 3564.0 68.389053 3743.0 74.830063 4335.0 86.096321 8112.0 91.054382 15805.0 95.577148 4314.0 104.300377 4261.0 105.069832 24441.0 115.053413 8874.0 117.069504 82944.0 119.085274 59322.0 121.063843 14546.0 129.069214 8717.0 131.072968 49114.0 132.080307 21217.0 133.084274 15752.0 134.09642 150212.0 144.080994 36394.0 145.087845 6157.0 145.641724 43877.0 146.096283 28590890.0 146.552887 43109.0 149.059875 65648.0 311.093719 5749.0 311.174774 178199.0 311.214752 7424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104506 PEPMASS=333.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-ethoxyphenyl)-N-(2-1,2,3,4-tetrahydroisoquinolylmethyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCN1CCc2ccccc2C1 INCHI=InChI=1S/C19H22N2O2/c1-2-23-18-10-6-5-9-17(18)19(22)20-14-21-12-11-15-7-3-4-8-16(15)13-21/h3-10H,2,11-14H2,1H3,(H,20,22) INCHIAUX=UXMKYLOOFICPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104506 SCANS=2072 92.390739 3021.0 98.98439 2820.0 104.298233 3108.0 105.199608 2668.0 116.841621 2631.0 121.017723 2444.0 134.41098 3140.0 136.230103 3095.0 146.09639 666476.0 156.078583 25944.0 168.078201 11159.0 186.088715 37963.0 188.068085 683844.0 200.068161 514659.0 200.09082 3225.0 333.156891 807865.0 351.166199 3065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104507 PEPMASS=296.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-6-yloxy)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C17H13NO4/c18-17(20)10-21-12-6-7-15-13(8-12)14(19)9-16(22-15)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20) INCHIAUX=XTVNYVWMSJMVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104507 SCANS=2073 58.029449 8002.0 59.037159 8733.0 65.039177 5992.0 68.045448 3599.0 72.386978 3262.0 73.212677 3717.0 82.384064 4210.0 90.217049 3818.0 92.785141 4462.0 105.033463 101295.0 118.633614 4076.0 121.028328 125401.0 121.037857 7119.0 129.033615 16483.0 144.0 4038.0 149.023285 730673.0 153.069855 5287.0 154.026001 7089.0 165.07016 4255.0 167.033829 174410.0 167.086136 44043.0 178.077652 21905.0 179.084976 23964.0 181.065414 16247.0 195.08049 242973.0 210.068024 60292.0 221.059494 426578.0 222.069672 5630.0 223.075104 1171711.0 237.052963 8440.0 238.061981 197640.0 239.069977 1660739.0 251.069931 6504054.0 252.077866 6636.0 273.099365 7657.0 279.064758 432971.0 291.110565 8013.0 294.768524 13739.0 295.08493 7015.0 296.091187 18110412.0 297.42038 9751.0 314.100677 18514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104508 PEPMASS=318.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-6-yloxy)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C17H13NO4/c18-17(20)10-21-12-6-7-15-13(8-12)14(19)9-16(22-15)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20) INCHIAUX=XTVNYVWMSJMVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104508 SCANS=2074 60.53141 3834.0 96.396141 3259.0 157.951004 3508.0 238.161682 4163.0 273.051727 6255.0 294.919403 11092.0 294.95285 60866.0 316.613892 17568.0 317.063232 6733.0 317.563232 14854.0 318.07312 19360560.0 319.543457 16481.0 319.582855 4307.0 336.083496 7509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104509 PEPMASS=296.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-6-yloxy)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C17H13NO4/c18-17(20)10-21-12-6-7-15-13(8-12)14(19)9-16(22-15)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20) INCHIAUX=XTVNYVWMSJMVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104509 SCANS=2075 50.12804 2750.0 82.086357 2987.0 86.114227 2856.0 92.394371 3944.0 105.033386 14799.0 121.028778 23719.0 121.036636 2796.0 130.457184 2881.0 140.771118 2654.0 149.023285 157474.0 167.033707 33899.0 167.085159 5778.0 168.964478 4262.0 195.080582 46629.0 210.067795 6209.0 219.591644 3456.0 221.059631 85076.0 223.075119 245034.0 238.061981 39192.0 239.069962 375142.0 251.069977 1487837.0 279.06485 98669.0 294.77417 4202.0 296.091339 4531592.0 297.415802 5311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104510 PEPMASS=318.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-6-yloxy)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C17H13NO4/c18-17(20)10-21-12-6-7-15-13(8-12)14(19)9-16(22-15)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20) INCHIAUX=XTVNYVWMSJMVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104510 SCANS=2076 68.351372 2934.0 77.919609 2649.0 92.395912 3182.0 104.302139 3293.0 108.385651 2585.0 118.6763 2906.0 136.240646 2855.0 145.439972 2515.0 212.621902 3093.0 289.832397 2782.0 315.843414 2472.0 318.073364 2779158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104511 PEPMASS=304.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(SCC(O)=Nc2cccc(C)c2C)n1 INCHI=InChI=1S/C15H17N3O2S/c1-9-5-4-6-12(11(9)3)17-14(20)8-21-15-16-10(2)7-13(19)18-15/h4-7H,8H2,1-3H3,(H,17,20)(H,16,18,19) INCHIAUX=DQMCQMDBQANVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104511 SCANS=2077 55.018311 64460.0 67.018517 24874.0 69.009117 5903.0 69.140846 4904.0 71.990738 11680.0 73.945091 5677.0 77.332581 5749.0 92.36895 6739.0 96.044456 4093860.0 105.069839 10768.0 107.07325 24976.0 107.085114 5752.0 109.04007 10524.0 119.085426 9536.0 122.096352 5144170.0 126.000839 24586.0 134.096649 115704.0 143.027252 548894.0 147.067719 9055.0 148.074997 24474.0 154.530838 8127.0 155.027252 9754135.0 157.042938 33454.0 157.961533 6789.0 160.074844 10730.0 162.092377 43246.0 181.086929 13822.0 182.38591 35268.0 183.022141 40638576.0 183.661926 34144.0 208.880707 9744.0 226.890701 9953.0 228.081253 8409.0 262.10141 14990.0 280.867126 35076.0 286.10025 204945.0 304.110809 5452830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104512 PEPMASS=302.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(SCC(O)=Nc2cccc(C)c2C)n1 INCHI=InChI=1S/C15H17N3O2S/c1-9-5-4-6-12(11(9)3)17-14(20)8-21-15-16-10(2)7-13(19)18-15/h4-7H,8H2,1-3H3,(H,17,20)(H,16,18,19) INCHIAUX=DQMCQMDBQANVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104512 SCANS=2078 57.864479 2365.0 57.97514 26681.0 65.321098 2426.0 73.953522 2513.0 88.392174 2444.0 93.380653 2637.0 104.287857 3426.0 109.040627 14721.0 118.656303 3307.0 118.952118 2642.0 125.035454 13523.0 141.012878 112130.0 145.077164 137546.0 155.028549 99590.0 157.975021 2804.0 171.528992 2453.0 181.007965 29721.0 181.271545 2369.0 228.114609 1475876.0 257.654999 2467.0 302.097076 248617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104513 PEPMASS=326.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(SCC(O)=Nc2cccc(C)c2C)n1 INCHI=InChI=1S/C15H17N3O2S/c1-9-5-4-6-12(11(9)3)17-14(20)8-21-15-16-10(2)7-13(19)18-15/h4-7H,8H2,1-3H3,(H,17,20)(H,16,18,19) INCHIAUX=DQMCQMDBQANVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104513 SCANS=2079 54.284828 2690.0 54.899738 3046.0 87.915749 2737.0 104.273483 3198.0 133.03685 5142.0 168.065262 3028.0 177.009186 27426.0 179.025085 33798.0 205.00415 443890.0 216.046936 4419.0 218.06102 4306.0 252.110519 11486.0 253.243713 3720.0 324.580078 3820.0 326.092865 6469900.0 327.618317 3864.0 334.343506 3206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104514 PEPMASS=605.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(SCC(O)=Nc2cccc(C)c2C)n1 INCHI=InChI=1S/C15H17N3O2S/c1-9-5-4-6-12(11(9)3)17-14(20)8-21-15-16-10(2)7-13(19)18-15/h4-7H,8H2,1-3H3,(H,17,20)(H,16,18,19) INCHIAUX=DQMCQMDBQANVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104514 SCANS=2080 66.738892 2909.0 73.95118 3810.0 118.983757 2562.0 131.173737 2849.0 132.581558 2715.0 136.206528 2695.0 139.481552 2759.0 141.012787 21996.0 144.466492 3040.0 145.076752 12088.0 155.028473 17024.0 157.958282 2929.0 167.040283 2545.0 228.114334 270349.0 232.45665 3143.0 243.421875 3365.0 257.127045 2918.0 297.598022 2670.0 302.096863 334061.0 315.544769 3197.0 361.313538 2923.0 449.756531 3528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104515 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=VERAPAMIL CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104515 SCANS=2081 52.396019 4106.0 58.065578 309786.0 64.312393 7071.0 64.315727 5778.0 66.128082 4604.0 70.065353 5635.0 79.054512 54203.0 81.070236 5618.0 84.080994 9053.0 86.096542 33061.0 91.05439 27904.0 95.085854 8970.0 96.080757 76872.0 103.054031 46913.0 105.061752 8969.0 105.069809 266767.0 107.049004 18084.0 107.085007 17108.0 109.065071 7830.0 110.096291 25552.0 118.041489 10785.0 119.048958 8784.0 120.057022 30545.0 121.064796 40682.0 122.072548 5277.0 122.096451 101077.0 123.080406 5387.0 131.049866 6565.0 133.064819 288652.0 134.072525 128413.0 135.0439 48228.0 135.080353 152692.0 136.051987 19923.0 137.060059 24111.0 137.096283 23036.0 138.06781 8570.0 139.075226 42081.0 149.059341 10143.0 150.067505 1748310.0 151.075409 235587.0 152.083374 7628.0 163.075211 7957.0 164.083313 19445.0 165.090973 10739640.0 165.640015 6715.0 175.074936 10658.0 176.071213 5323.0 177.090744 198740.0 179.106598 6219.0 190.086716 6477.0 191.105759 7508.0 194.118561 8209.0 212.121017 9436.0 217.10881 33143.0 218.117004 92895.0 227.823532 5037.0 229.145767 7117.0 232.135071 5571.0 233.154312 44310.0 243.13739 71066.0 245.140442 35475.0 260.164185 782203.0 261.159698 219313.0 264.197296 5089.0 289.193634 5991.0 303.206177 1857532.0 440.268951 21415.0 452.793945 17888.0 455.289886 19569262.0 457.804108 18737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104516 PEPMASS=477.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=VERAPAMIL CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104516 SCANS=2082 56.24984 3416.0 63.877579 3304.0 73.939636 4186.0 78.58091 3654.0 82.38372 3955.0 100.028091 3679.0 159.041428 19755.0 164.082764 23797.0 165.090576 39977.0 174.064957 6210.0 187.072891 23064.0 216.099915 4743.0 241.105713 6314.0 242.114197 4214.0 269.127136 20888.0 273.172333 4766.0 283.754944 4844.0 303.205719 9586.0 392.188171 5551.0 419.196045 19263.0 428.278107 19541.0 434.217743 37689.0 450.258148 52133.0 462.246918 65390.0 474.604279 13659.0 477.272064 19577436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104517 PEPMASS=283.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H11FN2O2/c17-11-5-7-12(8-6-11)19-16(20)13-9-10-3-1-2-4-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=NDOCGWLMDSQAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104517 SCANS=2083 63.10099 3440.0 65.098663 3407.0 75.45871 3995.0 82.976227 4094.0 89.039047 3583.0 115.543243 3859.0 116.049316 24378.0 128.049271 136467.0 144.043732 7608.0 145.051956 4085.0 146.060135 28409.0 172.039108 3940199.0 189.373657 5576.0 190.049622 5793297.0 192.05452 6269.0 213.066483 35707.0 265.076752 2669679.0 266.059814 15778.0 281.859894 20576.0 282.081055 7830.0 283.08725 13166955.0 284.322601 20823.0 295.946899 4210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104518 PEPMASS=281.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H11FN2O2/c17-11-5-7-12(8-6-11)19-16(20)13-9-10-3-1-2-4-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=NDOCGWLMDSQAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104518 SCANS=2084 54.65274 2638.0 65.998077 13584.0 66.749634 2397.0 74.335022 2257.0 82.405449 2268.0 88.184082 2322.0 110.04113 130887.0 118.662857 2153.0 124.198181 2095.0 136.223679 2613.0 142.029694 83040.0 144.045319 453890.0 153.794113 2127.0 170.024582 383601.0 171.032684 3309.0 188.035492 10830.0 213.014938 3718.0 214.014771 30239.0 237.08316 10660.0 262.055237 10372.0 280.983124 20251.0 281.073059 169428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104519 PEPMASS=305.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H11FN2O2/c17-11-5-7-12(8-6-11)19-16(20)13-9-10-3-1-2-4-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=NDOCGWLMDSQAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104519 SCANS=2085 52.4758 1998.0 54.963081 2197.0 70.010368 2301.0 73.943451 2242.0 78.192162 2116.0 80.489799 2880.0 81.36866 2308.0 90.976913 3073.0 102.98027 2352.0 117.052872 2090.0 119.695427 2103.0 120.751343 2154.0 209.774994 2499.0 211.45311 2266.0 211.540085 2677.0 281.871368 2626.0 305.069153 522738.0 305.136108 37310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104520 PEPMASS=317.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H11FN2O2/c17-11-5-7-12(8-6-11)19-16(20)13-9-10-3-1-2-4-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=NDOCGWLMDSQAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104520 SCANS=2086 66.74472 2534.0 70.376534 1992.0 77.811157 2196.0 82.874046 1998.0 90.659668 2344.0 92.381348 2549.0 110.040901 3023.0 112.985809 181529.0 118.233917 2253.0 120.316467 2156.0 120.361977 2248.0 144.045685 26981.0 157.977646 3770.0 170.024536 19772.0 180.973511 34330.0 209.786591 4673.0 245.082016 2615.0 248.962082 8895.0 265.779694 2446.0 281.073425 81949.0 316.98587 31768.0 405.973083 2640.0 448.203094 2593.0 559.044189 2314.0 635.467773 2333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104521 PEPMASS=190.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxynonanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(O)C(N)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13) INCHIAUX=ICWOFXKZEXYLQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104521 SCANS=2087 55.054501 149125.0 56.0499 806182.0 56.75428 17701.0 57.033958 30841.0 57.070229 256345.0 57.45306 20000.0 58.065571 116205.0 59.04958 47381.0 60.044811 90265.0 61.593399 19923.0 67.05455 4105460.0 69.033737 27194.0 69.07019 590492.0 70.065437 470292.0 71.0494 798104.0 71.08593 23758.0 73.992126 24158.0 74.023918 9463624.0 76.039352 91749.0 79.681297 20269.0 81.070107 355863.0 83.085663 1343379.0 84.080994 231842.0 85.064774 37652.0 85.100937 35362.0 86.096428 38457.0 88.039268 102391.0 93.069839 33178.0 95.049309 41911.0 95.085602 230307.0 97.101067 85220.0 98.060364 23479.0 98.09613 38387.0 99.043823 30065.0 107.085121 38623.0 109.101044 9754322.0 112.075439 139770.0 119.085823 20633.0 125.095833 275781.0 126.127502 35089756.0 127.111519 1221999.0 128.142609 205586.0 137.096054 292340.0 144.138031 30666522.0 154.122177 268750.0 155.106171 380444.0 167.154114 89136.0 172.132828 12089187.0 190.143311 6765772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104522 PEPMASS=188.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxynonanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(O)C(N)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13) INCHIAUX=ICWOFXKZEXYLQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104522 SCANS=2088 61.399029 3247.0 65.825478 3908.0 71.849327 4711.0 71.966438 5918.0 72.008797 6855579.0 72.168968 4767.0 73.980339 4987.0 74.024437 4449107.0 82.451477 4999.0 92.435921 5128.0 99.925339 4212.0 115.921959 4219.0 136.29129 3655.0 140.108368 22337.0 159.893997 6912.0 188.128983 4748211.0 188.80748 5658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104523 PEPMASS=172.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxynonanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(O)C(N)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13) INCHIAUX=ICWOFXKZEXYLQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104523 SCANS=2089 50.757801 9554.0 53.331249 8709.0 55.054611 117355.0 55.057289 10393.0 56.049889 912895.0 57.034069 10259.0 57.070259 260332.0 57.97311 9712.0 58.06554 129874.0 65.390007 10570.0 67.054543 3169293.0 69.033913 17447.0 69.07016 207969.0 70.065407 459072.0 71.0494 16880.0 71.929787 20886.0 72.08107 11491.0 73.517548 9645.0 74.023903 2609071.0 79.054466 13397.0 81.070053 251433.0 83.08564 997621.0 84.075607 11178.0 84.080841 275674.0 85.101257 10968.0 88.039398 95377.0 89.939774 147606.0 93.069969 12161.0 95.049263 22769.0 95.085579 116517.0 97.101143 53878.0 98.060471 12724.0 98.096062 79350.0 99.04377 13682.0 107.085388 44018.0 107.950089 93462.0 109.101013 4879199.0 110.096336 10179.0 112.075279 74527.0 119.085342 19372.0 125.095703 139300.0 125.76329 14573.0 125.960854 58357.0 126.127472 23280398.0 126.493927 13867.0 127.11142 168814.0 128.143066 20072.0 130.966156 322484.0 137.095505 71418.0 144.137939 424833.0 148.976593 659232.0 151.785645 10274.0 154.121704 105127.0 155.1064 55050.0 167.154037 113735.0 171.993134 24432.0 172.132812 8714638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104524 PEPMASS=377.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxynonanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(O)C(N)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13) INCHIAUX=ICWOFXKZEXYLQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104524 SCANS=2090 55.110039 2250.0 57.588051 2220.0 58.209 2131.0 62.49189 2242.0 72.008667 12944.0 73.995857 3494.0 74.0242 2640.0 74.083389 2870.0 78.105942 2303.0 82.446259 2860.0 89.360939 2119.0 136.286636 2587.0 142.897781 2126.0 161.228058 2428.0 188.128983 95437.0 267.5448 2862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104525 PEPMASS=295.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methoxyphenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O3/c1-21-13-8-6-12(7-9-13)19-17(20)14-10-11-4-2-3-5-15(11)22-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=XBIGUQRVKDBRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104525 SCANS=2091 61.484051 3566.0 63.5952 3404.0 66.774544 3528.0 67.087708 3531.0 79.139664 3367.0 90.976662 15034.0 99.043457 3799.0 104.333504 4152.0 116.049492 8687.0 121.692467 4085.0 124.999977 4102.0 128.04924 80987.0 144.044785 5286.0 146.059753 20158.0 150.055954 4678.0 167.691605 4156.0 172.038956 2215992.0 190.049469 2950139.0 213.065353 14939.0 232.096039 5282.0 234.078156 459794.0 245.043396 3547.0 262.073151 244996.0 277.096527 3830844.0 278.078857 34488.0 280.083801 8386.0 293.091187 5489.0 293.800446 17009.0 295.106995 11234653.0 296.422882 15835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104526 PEPMASS=293.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methoxyphenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O3/c1-21-13-8-6-12(7-9-13)19-17(20)14-10-11-4-2-3-5-15(11)22-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=XBIGUQRVKDBRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104526 SCANS=2092 51.277969 2879.0 65.998077 32875.0 79.314796 2347.0 106.953644 2313.0 107.029839 5377.0 107.037651 116758.0 108.495987 2467.0 117.03476 12632.0 122.061111 60871.0 122.070152 3823.0 142.029861 199086.0 144.045578 1765699.0 170.024796 963571.0 171.032623 114318.0 171.047607 3795.0 178.254471 2996.0 188.035004 33654.0 206.454971 2512.0 211.050339 2714.0 214.014526 83362.0 230.081985 3148.0 234.079773 13713.0 249.102707 24862.0 274.074615 21854.0 275.082855 16944.0 293.09317 666462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104527 PEPMASS=317.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methoxyphenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O3/c1-21-13-8-6-12(7-9-13)19-17(20)14-10-11-4-2-3-5-15(11)22-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=XBIGUQRVKDBRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104527 SCANS=2093 59.523861 2703.0 83.48349 3088.0 87.833313 2817.0 92.421783 3202.0 118.064903 5313.0 119.068237 4839.0 164.070694 3907.0 164.963562 2765.0 165.073273 10507.0 194.104156 14964.0 200.44162 2554.0 207.09903 11610.0 209.115707 4813.0 213.887299 2825.0 232.115616 6126.0 233.117935 20701.0 235.093643 4818.0 253.104874 6131.0 281.099243 14801.0 290.797516 2677.0 299.07666 3323.0 299.110748 20915.0 300.123016 15113.0 317.088928 3743616.0 335.097992 3358.0 358.114471 22125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104528 PEPMASS=371.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-5,7-dimethylpyridino[2,3-d]pyrimidin-2-ylthio)-N-(2-methoxyphenyl )acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc(O)c2c(C)cc(C)nc2n1 INCHI=InChI=1S/C18H18N4O3S/c1-10-8-11(2)19-16-15(10)17(24)22-18(21-16)26-9-14(23)20-12-6-4-5-7-13(12)25-3/h4-8H,9H2,1-3H3,(H,20,23)(H,19,21,22,24) INCHIAUX=NRXSOJCEFCETIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104528 SCANS=2094 53.143188 3201.0 67.347923 3338.0 69.666847 3379.0 84.959503 3690.0 121.052032 6651.0 124.075249 7287.0 132.044846 6732.0 136.07547 26121.0 136.230225 4561.0 161.070969 362913.0 163.074158 3285.0 164.070221 4953.0 174.065811 65320.0 179.080917 5578.0 191.02742 287034.0 192.076248 12082.0 220.053955 942191.0 222.06926 8045.0 233.025589 4353.0 247.043564 5341.0 248.048767 10876167.0 249.060211 5082.0 371.117004 395161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104529 PEPMASS=369.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-5,7-dimethylpyridino[2,3-d]pyrimidin-2-ylthio)-N-(2-methoxyphenyl )acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc(O)c2c(C)cc(C)nc2n1 INCHI=InChI=1S/C18H18N4O3S/c1-10-8-11(2)19-16-15(10)17(24)22-18(21-16)26-9-14(23)20-12-6-4-5-7-13(12)25-3/h4-8H,9H2,1-3H3,(H,20,23)(H,19,21,22,24) INCHIAUX=NRXSOJCEFCETIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104529 SCANS=2095 57.975208 24365.0 66.757233 2623.0 73.969429 3089.0 118.676743 2999.0 124.952827 2746.0 132.53392 2447.0 136.236496 3090.0 147.055847 13694.0 164.927048 11157.0 167.313858 2566.0 167.364716 2548.0 174.066849 19439.0 184.051682 4344.0 184.985535 2689.0 190.062317 23037.0 205.032089 3881.0 206.039185 80951.0 218.039581 26030.0 220.054977 189614.0 232.91423 5330.0 246.034302 60108.0 263.09375 128527.0 279.088043 31823.0 280.096344 293101.0 293.554901 2954.0 295.119934 1642762.0 369.102631 682736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104530 PEPMASS=393.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-5,7-dimethylpyridino[2,3-d]pyrimidin-2-ylthio)-N-(2-methoxyphenyl )acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc(O)c2c(C)cc(C)nc2n1 INCHI=InChI=1S/C18H18N4O3S/c1-10-8-11(2)19-16-15(10)17(24)22-18(21-16)26-9-14(23)20-12-6-4-5-7-13(12)25-3/h4-8H,9H2,1-3H3,(H,20,23)(H,19,21,22,24) INCHIAUX=NRXSOJCEFCETIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104530 SCANS=2096 58.301121 2901.0 59.24749 2708.0 60.545719 3243.0 64.511681 2962.0 72.906326 3236.0 73.963814 3391.0 92.355003 2904.0 92.390266 3653.0 157.996109 3568.0 198.064346 3464.0 218.024475 23340.0 242.036636 45794.0 244.051163 23677.0 270.030701 912787.0 288.038025 5161.0 301.066681 3295.0 311.057373 7070.0 319.116516 25773.0 320.787933 3818.0 324.894745 3694.0 393.099121 6204679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104531 PEPMASS=346.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(methylethoxy)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2OC(C)C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-12(2)25-15-9-7-6-8-14(15)20-19(21)13-10-16(22-3)18(24-5)17(11-13)23-4/h6-12H,1-5H3,(H,20,21) INCHIAUX=WKLLDVPBVWIAJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104531 SCANS=2097 60.57576 3053.0 64.359451 2322.0 79.054497 3781.0 81.069717 3304.0 90.976509 4231.0 108.044418 3202.0 109.064194 4099.0 112.771149 2709.0 124.051208 5193.0 136.039429 3812.0 139.07486 22891.0 141.017853 4184.0 147.975403 2798.0 152.046799 26708.0 154.062424 50757.0 156.041199 12314.0 157.956512 2754.0 169.085892 23900.0 195.065109 2083891.0 220.621933 2457.0 294.161652 3192.0 304.117401 179680.0 304.891663 2766.0 346.115784 5636.0 346.164185 91018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104532 PEPMASS=368.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(methylethoxy)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2OC(C)C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-12(2)25-15-9-7-6-8-14(15)20-19(21)13-10-16(22-3)18(24-5)17(11-13)23-4/h6-12H,1-5H3,(H,20,21) INCHIAUX=WKLLDVPBVWIAJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104532 SCANS=2098 61.573959 2831.0 61.588322 2120.0 67.154137 2682.0 82.384407 2812.0 90.755882 2686.0 96.355743 2918.0 148.538254 2768.0 161.474945 2456.0 235.486359 2817.0 260.746552 3088.0 326.099182 5236.0 345.050262 5297.0 368.146179 2546275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104533 PEPMASS=280.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Roemerine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3 INCHI=InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1 INCHIAUX=JCTYWRARKVGOBK-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104533 SCANS=2099 54.068901 3607.0 55.79546 3654.0 65.980133 4567.0 65.983261 3444.0 74.293983 3421.0 82.400307 4422.0 92.379913 5004.0 92.420807 4098.0 163.056152 4405.0 165.070862 15110.0 176.062805 6960.0 178.077576 28119.0 179.085129 46833.0 189.071396 46030.0 190.076767 30366.0 191.085129 667311.0 193.100876 73762.0 201.069839 15160.0 202.077774 23551.0 203.085052 134809.0 205.063354 12696.0 205.099762 4632.0 207.08017 307436.0 219.080078 1794451.0 221.058884 7360.0 221.0952 110581.0 229.074554 20573.0 231.080139 64402.0 232.088608 8213.0 233.09584 16671.0 234.067703 9335.0 237.090683 162602.0 240.776154 4495.0 247.076416 8266.0 248.082138 21579.0 249.09053 14031491.0 250.108704 4240.0 251.106903 5094.0 263.106018 16349.0 280.132629 8684440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104534 PEPMASS=254.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=triamterene CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1[nH]c2nc(=N)c(-c3ccccc3)nc-2c(N)[nH]1 INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104534 SCANS=2100 63.52298 58347.0 63.53315 45342.0 82.390587 9425.0 92.025177 9838.0 104.050217 35577.0 186.065598 106623.0 195.067688 16810.0 210.078354 17723.0 212.093597 170189.0 212.527145 11390.0 213.025726 889804.0 213.526016 117552.0 221.531891 16407.0 222.030411 355551.0 222.530075 36982.0 227.102875 96953.0 233.539307 62043.0 237.088043 2385053.0 238.098358 15551.0 252.098328 42323.0 253.044785 37189.0 253.077454 49208.0 253.106842 66440.0 254.114456 83661352.0 255.09668 124836.0 255.157791 50350.0 255.190475 22941.0 257.995422 48701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104535 PEPMASS=507.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=triamterene CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1[nH]c2nc(=N)c(-c3ccccc3)nc-2c(N)[nH]1 INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104535 SCANS=2101 50.492901 2143.0 50.502998 2334.0 53.97546 2744.0 55.493889 2534.0 92.371582 3158.0 94.292923 2690.0 122.667221 2847.0 136.201706 3027.0 151.406494 2865.0 155.000443 2574.0 184.827469 2776.0 237.089096 3706.0 254.114655 961789.0 339.536682 2829.0 339.996338 2779.0 456.064789 5102.0 484.056122 4094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104536 PEPMASS=396.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-{[4-(4-chlorophenoxy)phenyl]amino}propan-1- one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18ClNO4/c23-16-2-6-18(7-3-16)28-19-8-4-17(5-9-19)24-12-11-20(25)15-1-10-21-22(13-15)27-14-26-21/h1-10,13,24H,11-12,14H2 INCHIAUX=AEYDCLVYMODTOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104536 SCANS=2102 54.070148 2712.0 70.672897 2707.0 86.120003 3043.0 104.049797 3183.0 105.057213 17306.0 149.023102 38113.0 164.046661 5104.0 165.054733 95166.0 204.032394 4303.0 232.051971 5003578.0 233.055756 12284.0 233.430054 3045.0 273.078125 5517.0 317.975983 3259.0 396.097961 256289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104537 PEPMASS=395.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-{[4-(4-chlorophenoxy)phenyl]amino}propan-1- one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18ClNO4/c23-16-2-6-18(7-3-16)28-19-8-4-17(5-9-19)24-12-11-20(25)15-1-10-21-22(13-15)27-14-26-21/h1-10,13,24H,11-12,14H2 INCHIAUX=AEYDCLVYMODTOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104537 SCANS=2103 61.545559 2775.0 65.310081 2319.0 67.887573 2731.0 84.853981 2206.0 122.035652 4218.0 129.118134 2409.0 142.339325 2486.0 149.023117 49468.0 150.026733 17381.0 151.038437 4235.0 164.046417 240186.0 177.054993 2758.0 210.365463 5772.0 210.386017 3082.0 219.044235 34128.0 226.810593 2873.0 231.044052 83257.0 231.082352 3213.0 232.051804 491607.0 245.058929 17488.0 246.067154 3611.0 272.044708 2575.0 376.071564 15567.0 395.090698 1075600.0 771.950073 2636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104538 PEPMASS=454.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-{[4-(4-chlorophenoxy)phenyl]amino}propan-1- one CollisionEnergy:102040" [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18ClNO4/c23-16-2-6-18(7-3-16)28-19-8-4-17(5-9-19)24-12-11-20(25)15-1-10-21-22(13-15)27-14-26-21/h1-10,13,24H,11-12,14H2 INCHIAUX=AEYDCLVYMODTOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104538 SCANS=2104 84.706123 2488.0 93.236763 2424.0 107.971786 2537.0 112.985809 15161.0 113.989517 3379.0 114.911713 2738.0 181.976044 3104.0 211.040985 2900.0 249.964951 5624.0 317.950531 3458.0 334.066711 3493.0 350.059021 4006.0 352.074097 2809.0 378.054993 10301.0 410.11554 42565.0 453.987061 5020.0 454.106171 96556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104539 PEPMASS=342.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-5-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)ncn3C)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-9-12(5-6-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=IVDMIURLYGNWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104539 SCANS=2105 72.576683 3351.0 73.062881 2905.0 135.044037 103121.0 147.079086 976082.0 148.087021 5506.0 149.070862 53036.0 154.062881 6156.0 163.038925 89944.0 174.066528 37877.0 181.049484 284604.0 195.065292 34550.0 238.098297 5354.0 266.092896 15146.0 268.108215 7081.0 278.092224 7403.0 280.106842 46724.0 281.115387 20729.0 284.104401 25332.0 294.087128 19769.0 296.102631 404622.0 298.118225 84151.0 308.102264 134288.0 309.109863 32753.0 312.097351 595136.0 313.104919 6750.0 326.113159 303802.0 327.120636 43880.0 342.144379 6732015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104540 PEPMASS=364.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-5-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)ncn3C)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-9-12(5-6-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=IVDMIURLYGNWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104540 SCANS=2106 69.342194 2261.0 84.155907 2284.0 86.766563 2422.0 103.343674 2259.0 108.732681 2142.0 135.051254 2369.0 138.494232 2595.0 145.231537 2659.0 157.550369 2570.0 364.126312 1102411.0 380.543091 2585.0 382.136871 257361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104541 PEPMASS=340.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-5-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)ncn3C)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-9-12(5-6-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=IVDMIURLYGNWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104541 SCANS=2107 60.558319 2404.0 65.942787 2280.0 73.980713 2810.0 82.42482 2729.0 83.584862 2349.0 92.408974 2127.0 104.322807 2494.0 106.315033 2507.0 137.024704 3770.0 156.325073 2390.0 179.939636 2234.0 185.89653 2327.0 295.060181 4269.0 309.075745 11555.0 310.083069 70675.0 324.099365 13527.0 325.105438 28687.0 340.130219 269692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104542 PEPMASS=345.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methoxy-4-{[2-(4-methoxyphenyl)benzimidazolyl]methyl}benzene CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1 INCHI=InChI=1S/C22H20N2O2/c1-25-18-11-7-16(8-12-18)15-24-21-6-4-3-5-20(21)23-22(24)17-9-13-19(26-2)14-10-17/h3-14H,15H2,1-2H3 INCHIAUX=YDUZZETWBAQFAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104542 SCANS=2108 51.023548 3634.0 75.930206 3806.0 78.046257 26328.0 90.563217 3763.0 91.054192 61370.0 92.382782 4901.0 93.070557 6627.0 104.293823 4787.0 106.040733 13029.0 120.720757 20583.0 121.064713 16009599.0 121.410721 20589.0 166.121613 4256.0 345.159058 4641551.0 346.829559 6147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104543 PEPMASS=689.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methoxy-4-{[2-(4-methoxyphenyl)benzimidazolyl]methyl}benzene CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1 INCHI=InChI=1S/C22H20N2O2/c1-25-18-11-7-16(8-12-18)15-24-21-6-4-3-5-20(21)23-22(24)17-9-13-19(26-2)14-10-17/h3-14H,15H2,1-2H3 INCHIAUX=YDUZZETWBAQFAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104543 SCANS=2109 52.580311 2774.0 57.404758 2764.0 63.994919 2746.0 85.248322 2605.0 99.607292 2992.0 104.287369 3116.0 121.064743 292304.0 292.381012 3061.0 319.225647 3028.0 345.159393 359022.0 381.323059 3098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104544 PEPMASS=400.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Demissidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC43C)N2C1 INCHI=InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 INCHIAUX=JALVTHFTYRPDMB-HRRTYWNUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104544 SCANS=2110 98.096352 357564.0 100.098129 41180.0 126.127823 8674.0 161.131836 12018.0 384.329163 8910.0 385.337616 11695.0 398.298126 55962.0 400.356476 66069320.0 402.430511 54892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104545 PEPMASS=280.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(8-Methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol-3-yl)propionitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)c1c3n2CCN(CCC#N)C3CCC1 INCHI=InChI=1S/C18H21N3/c1-13-6-7-16-15(12-13)14-4-2-5-17-18(14)21(16)11-10-20(17)9-3-8-19/h6-7,12,17H,2-5,9-11H2,1H3 INCHIAUX=HWJBOELNKXRKJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104545 SCANS=2111 51.919521 2801.0 56.049992 6711.0 58.06572 10326.0 68.04969 3331.0 71.925911 2776.0 76.980232 3201.0 83.060402 3289.0 95.060303 18633.0 96.097893 2949.0 97.076012 51669.0 118.648148 3329.0 146.097351 4077.0 157.088806 52303.0 167.447388 3101.0 170.095978 5875.0 181.088638 5634.0 182.096085 28018.0 183.103867 14374.0 184.111923 465747.0 185.119812 275256.0 185.134003 4817.0 185.138901 7240.0 186.127319 38956.0 195.103363 5524.0 197.120743 22318.0 198.128571 140658.0 200.143082 5059.0 208.111526 15441.0 210.127472 109885.0 211.122879 90895.0 212.143372 383885.0 225.138626 89375.0 237.13858 15379.0 237.292313 2916.0 239.153915 338475.0 240.161697 828425.0 252.147797 3961.0 263.153961 16027.0 280.105713 154826.0 280.180389 3774300.0 294.252411 3104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104546 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104546 SCANS=2112 54.59354 3575.0 65.039078 4053.0 70.632011 3783.0 77.035469 4043.0 77.039787 6795.0 95.049263 4331.0 115.056732 4265.0 116.026894 4625.0 119.049423 14947.0 121.028023 50735.0 145.028854 10384.0 155.084793 4963.0 165.068771 8120.0 175.034363 5824.0 183.080917 6657.0 187.023651 7649.0 193.06395 4608.0 196.029678 121712.0 196.530518 9435.0 197.029251 22946.0 205.035034 8870.0 207.537476 9401.0 211.072617 7891.0 222.069016 8572.0 227.030441 7987.0 238.060318 23629.0 238.092239 6499.0 238.120926 15017.0 239.070007 30501474.0 240.024582 15844.0 240.050278 5164.0 284.126953 8777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104547 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104547 SCANS=2113 61.89093 2468.0 75.234337 2626.0 117.034576 348581.0 184.752945 2859.0 193.065811 27350.0 195.045731 3864.0 208.945786 6549.0 209.060959 22996.0 236.046677 4960.0 237.055786 6260206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104548 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104548 SCANS=2114 53.22665 2418.0 61.454651 2099.0 69.230698 2055.0 92.369583 2599.0 97.361732 2182.0 100.364487 2345.0 103.634354 2034.0 118.642303 3115.0 124.680603 2374.0 131.524582 2329.0 182.543854 2803.0 192.962555 10780.0 193.969452 2623.0 234.255936 2656.0 236.983719 2732.0 237.908981 8845.0 237.958954 21280.0 237.98436 13703.0 238.450378 2889.0 252.581375 2245.0 255.917419 2255.0 261.05191 518811.0 261.130707 49321.0 279.06369 20161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104549 PEPMASS=475.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104549 SCANS=2115 62.634411 3034.0 63.252571 2467.0 76.95475 2513.0 99.821854 2367.0 103.047562 2360.0 118.666252 3255.0 145.261307 2415.0 221.839554 2494.0 237.05574 412782.0 334.161865 2659.0 351.453674 3028.0 406.844727 5752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104550 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1OC INCHI=InChI=1S/C17H14O4/c1-19-15-9-5-7-12(17(15)20-2)16-10-13(18)11-6-3-4-8-14(11)21-16/h3-10H,1-2H3 INCHIAUX=OHEGMEUWGGBBHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104550 SCANS=2116 58.37323 3407.0 59.447151 3586.0 61.77924 4254.0 92.025864 6543.0 93.499687 4364.0 94.041527 17056.0 104.274742 6102.0 105.03334 10160.0 107.049019 26334.0 113.093803 4097.0 119.049316 8831.0 120.020638 23998.0 120.056801 6541.0 121.028419 938873.0 122.036186 90384.0 131.049316 7140.0 134.036072 33511.0 135.0439 148085.0 135.055679 5508.0 137.023239 26991.0 138.030975 34048.0 146.036148 65392.0 147.044052 404985.0 147.330063 4107.0 148.051865 69142.0 170.072266 24258.0 181.065079 22092.0 185.059097 17736.0 185.378662 4954.0 194.072464 8069.0 197.060104 21390.0 198.067459 157434.0 209.059341 90235.0 210.068314 9022.0 211.074463 15086.0 212.083588 7903.0 213.053726 5376.0 221.060043 49143.0 222.067871 76069.0 223.074539 34095.0 225.054535 63268.0 226.062454 208274.0 227.070755 4999.0 237.054367 1522735.0 238.060165 8225.0 239.069901 571327.0 240.07724 43325.0 249.055313 51203.0 250.062012 665032.0 251.069702 250864.0 252.076614 9219.0 253.049133 126213.0 253.078476 5307.0 254.057068 198583.0 255.064789 280753.0 255.099014 23569.0 259.962921 16147.0 267.064911 1662547.0 268.072571 860886.0 281.861511 33628.0 282.089844 8461.0 283.09613 21907234.0 284.340149 34759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104551 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1OC INCHI=InChI=1S/C17H14O4/c1-19-15-9-5-7-12(17(15)20-2)16-10-13(18)11-6-3-4-8-14(11)21-16/h3-10H,1-2H3 INCHIAUX=OHEGMEUWGGBBHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104551 SCANS=2117 72.637154 2506.0 73.945869 3189.0 81.110878 2696.0 82.390244 2548.0 83.214104 2569.0 90.97673 10164.0 104.275864 3183.0 157.957581 2421.0 201.343033 2621.0 292.661346 2632.0 303.704041 3136.0 305.078033 2176912.0 305.160004 49337.0 323.088501 117254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104552 PEPMASS=339.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104552 SCANS=2118 58.84343 3124.0 59.07798 3466.0 63.023651 6599.0 65.00293 31100.0 65.278152 3114.0 68.99794 4622.0 82.40403 3949.0 83.013763 6020.0 93.034607 130308.0 104.295052 3194.0 107.014107 3494.0 109.065933 16298.0 110.764313 3624.0 119.050323 963495.0 129.071045 3197.0 131.086899 31753.0 133.065979 253540.0 137.024414 20760.0 145.029526 27432.0 147.081848 14619.0 149.061005 19206.0 149.24675 2982.0 149.995468 4395.0 151.076462 148399.0 163.003693 5560.0 164.011276 6289.0 173.694672 3093.0 175.076508 186924.0 176.011444 109572.0 177.018951 23264.0 177.055893 4088.0 181.416489 3499.0 187.039795 12878.0 189.091858 4150.0 190.026871 3557.0 191.071686 47029.0 193.087479 35270.0 205.086853 3962.0 210.165802 5629.0 210.185226 3482.0 218.541641 3340.0 219.06636 1415347.0 222.016891 13346.0 233.082092 99406.0 237.076782 31788.0 245.081863 115323.0 253.124344 3822.0 295.133728 12869.0 297.114075 12350.0 321.112549 3636.0 339.123901 5460097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104553 PEPMASS=339.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104553 SCANS=2119 65.002586 13116.0 81.746208 2575.0 89.656273 3072.0 92.383667 3193.0 93.034431 43550.0 104.290802 2961.0 109.065697 4961.0 119.050179 388387.0 131.086349 12290.0 133.065643 96872.0 137.024323 5457.0 145.029175 5127.0 147.08136 3258.0 149.060333 6780.0 151.076324 68336.0 163.003479 4596.0 164.01033 3379.0 175.076202 73529.0 176.011292 45943.0 177.019516 4419.0 187.039993 3421.0 191.07132 23176.0 193.086487 4949.0 211.271973 4635.0 219.066162 606690.0 222.016861 3721.0 233.081833 41781.0 237.076996 11755.0 245.082047 43586.0 295.134003 3729.0 297.077606 4786.0 297.113892 4820.0 339.123993 2415830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104554 PEPMASS=341.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104554 SCANS=2120 55.01849 11397.0 68.997681 4251.0 69.070091 4106.0 107.049118 95973.0 117.144783 3529.0 119.049187 13590.0 121.064743 99361.0 123.008148 7790.0 126.33197 3691.0 137.022888 6861.0 141.018158 64762.0 147.043991 147245.0 147.05719 4871.0 163.039032 3594.0 165.01828 3178167.0 179.0336 76917.0 183.028763 1583564.0 185.031265 3759.0 191.033829 143264.0 197.059372 3885.0 213.054779 6943.0 221.080475 134718.0 243.06546 38054.0 267.064362 39682.0 285.075409 3024382.0 326.115479 3975.0 341.138 5216292.0 342.771332 6769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104555 PEPMASS=341.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104555 SCANS=2121 55.01844 15527.0 68.997864 6068.0 71.594177 4015.0 79.866028 3919.0 82.257011 4087.0 90.665604 3718.0 92.37664 3580.0 107.049004 143323.0 119.048813 14081.0 121.06469 149423.0 121.074463 7159.0 123.007278 26155.0 137.023224 15473.0 141.018051 100735.0 147.043854 222353.0 153.018265 5082.0 164.470047 4225.0 165.018082 5497360.0 165.570709 5209.0 166.478165 3498.0 169.064514 3822.0 179.03363 142263.0 181.626602 4425.0 183.028625 1905528.0 184.639313 3390.0 191.033539 207247.0 197.058945 3978.0 213.053894 8560.0 221.080673 193379.0 225.054337 16307.0 239.069855 4849.0 243.065079 45075.0 267.064331 48844.0 283.831726 4814.0 285.075226 4777165.0 299.09198 6685.0 339.509003 12958.0 341.137665 7730269.0 342.777679 7396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104556 PEPMASS=679.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104556 SCANS=2122 51.2061 3303.0 58.647099 2609.0 66.747551 3683.0 82.406021 4238.0 92.38707 5080.0 106.921883 3263.0 119.049896 5149.0 171.626068 3369.0 219.066818 12727.0 298.257263 2829.0 333.442902 2956.0 339.123566 78188.0 465.174316 3434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104557 PEPMASS=679.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104557 SCANS=2123 63.914509 3365.0 91.47747 3217.0 93.893112 2800.0 94.072594 3507.0 98.835358 2503.0 115.653328 3303.0 119.050491 6576.0 136.227341 4481.0 184.558273 2786.0 219.067078 16311.0 251.822357 2860.0 261.07074 2899.0 339.123932 90133.0 481.020905 2852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104558 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="((11R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octadec a-2,4,6-trien-10-yl)methan-1-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CN2CCC34c5ccccc5NC3C(CO)C1CC24 INCHI=InChI=1S/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,13-14,17-18,20,22H,7-11H2,1H3/b12-2+/t13-,14?,17?,18?,19?/m0/s1 INCHIAUX=GNFMIIWVXDLWDU-CPXXVIGJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104558 SCANS=2124 56.281219 3006.0 59.969101 3308.0 71.661041 3044.0 73.947067 4226.0 93.057121 7246.0 93.070389 4353.0 104.278107 3510.0 106.065193 49493.0 107.085533 6555.0 108.080727 1323463.0 119.085251 15647.0 119.520149 3584.0 120.080582 4695.0 130.064743 25705.0 132.080582 8582.0 133.514359 3701.0 136.112091 45246.0 138.091293 68666.0 142.926941 3495.0 144.067856 5177.0 144.080658 137700.0 156.080368 56212.0 158.096344 14586.0 162.091202 44478.0 168.080551 28473.0 170.096863 7724.0 171.091278 4931.0 180.080872 15549.0 182.096603 13376.0 184.112152 5890.0 194.09613 29778.0 196.112274 27811.0 198.127792 3719.0 208.112808 6535.0 209.120743 4018.0 210.126526 4571.0 222.127319 21130.0 224.142059 8435.0 228.351868 3922.0 234.127701 55573.0 236.143707 13486.0 238.158051 15141.0 250.158981 14607.0 251.154434 35010.0 252.137161 54130.0 254.153488 13719.0 268.168793 72232.0 269.16391 4024.0 273.84198 4625.0 279.184875 19642.0 280.168945 38965.0 283.02829 4571.0 295.877563 7800.0 297.195679 14479200.0 298.522491 7192.0 299.060364 50516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104559 PEPMASS=149.102 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="((11R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octadec a-2,4,6-trien-10-yl)methan-1-ol CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CN2CCC34c5ccccc5NC3C(CO)C1CC24 INCHI=InChI=1S/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,13-14,17-18,20,22H,7-11H2,1H3/b12-2+/t13-,14?,17?,18?,19?/m0/s1 INCHIAUX=GNFMIIWVXDLWDU-CPXXVIGJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104559 SCANS=2125 50.190559 2628.0 51.023571 2766.0 53.03923 6519.0 55.054821 4950.0 56.049961 137246.0 57.057709 6391.0 57.070389 3809.0 65.038933 6656.0 67.054626 308632.0 68.049782 14645.0 68.05806 6053.0 69.070229 45227.0 71.073479 4076.0 77.039543 2695.0 79.054543 64733.0 80.049858 11136.0 80.062393 3744.0 81.033546 3135.0 81.070107 168339.0 83.085648 5261.0 86.049843 19636.0 87.057457 59039.0 87.55854 3576.0 88.968643 2724.0 91.054337 371849.0 92.049744 4703.0 92.057709 12211.0 92.371628 4386.0 93.056862 15860.0 93.069969 738256.0 94.065063 25734.0 94.073212 30802.0 94.078362 14207.0 95.049049 19669.0 95.073593 5212.0 95.085587 128422.0 95.111076 2846.0 96.465271 2730.0 97.551941 4328.0 98.049187 3487.0 99.057327 83031.0 100.065117 429081.0 100.566887 35751.0 102.645882 2942.0 104.559982 21602.0 105.057419 17751.0 105.069702 17689.0 106.064949 18664.0 107.072601 15808.0 107.085411 62831.0 108.080711 36512.0 108.093323 36237.0 109.070251 4156.0 109.101173 232554.0 110.103844 3836.0 112.06498 78677.0 112.566383 5761.0 113.072639 15160.0 117.057152 68709.0 117.069771 44677.0 117.566612 5081.0 118.064774 12268.0 118.575401 43818.0 118.646637 3324.0 119.073013 83411.0 119.085457 379172.0 119.574669 12266.0 120.08046 37289.0 120.089401 22389.0 121.028397 11222.0 121.088661 12654.0 121.101173 15029.0 122.096413 14129.0 123.104446 10203.0 125.072441 3549.0 125.576889 2940.0 126.080582 85714.0 126.582764 3980.0 130.065048 216594.0 131.073074 151992.0 131.084442 3754.0 131.583191 5871.0 132.080734 257731.0 133.084793 15347.0 134.096436 88619.0 135.104218 26775.0 136.111984 62444.0 140.096359 909338.0 140.528519 3273.0 140.598038 130147.0 143.072769 56690.0 144.080719 1469838.0 145.084961 103060.0 146.095627 3918.0 148.111771 36008.0 149.023346 68899.0 149.101639 912802.0 149.119308 81123.0 149.603302 120249.0 150.127518 21152.0 154.065094 4293.0 156.080597 54515.0 157.088287 54080.0 158.081741 4827.0 158.096191 112972.0 158.110535 4491.0 159.090591 6217.0 160.609665 7065.0 161.1073 31062.0 162.110291 4370.0 168.080307 41743.0 169.075577 69836.0 169.614792 6136.0 170.082138 8313.0 170.096542 66434.0 170.113449 5785.0 171.091415 468190.0 172.097351 68566.0 172.112534 14266.0 173.106964 12196.0 180.080566 11476.0 181.086639 4250.0 182.096497 23254.0 183.091583 3926.0 185.107361 43393.0 186.110703 3897.0 187.123306 39155.0 193.154648 3205.0 194.095718 23755.0 196.111115 5334.0 197.106888 11905.0 199.12233 26537.0 206.096268 3559.0 208.112137 27001.0 209.107391 4265.0 211.122345 15819.0 212.786102 3216.0 220.111801 13277.0 221.119415 3958.0 222.128372 4943.0 223.122726 14577.0 224.142792 5725.0 225.138336 12837.0 235.135071 4315.0 236.142075 14975.0 237.137665 45614.0 238.140656 5073.0 250.158737 23037.0 251.153381 28743.0 279.18573 6032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104560 PEPMASS=173.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deoxypeganine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)CN1CCCC1=N2 INCHI=InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2 INCHIAUX=WUFQLZTXIWKION-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104560 SCANS=2126 62.260559 82247.0 97.606361 70949.0 106.064453 90299.0 131.93013 301030.0 149.940536 394185.0 171.091843 119924.0 172.099075 168761.0 172.521164 399907.0 173.10733 413917728.0 173.697128 388176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104561 PEPMASS=173.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deoxypeganine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)CN1CCCC1=N2 INCHI=InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2 INCHIAUX=WUFQLZTXIWKION-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104561 SCANS=2127 74.01461 29303.0 92.399727 34568.0 117.057961 34750.0 150.013489 43559.0 154.921982 39387.0 171.091324 57324.0 172.099808 43308.0 172.519196 64724.0 173.10733 144308624.0 173.699081 63267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104562 PEPMASS=477.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(4-fluorophenyl)ca rboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(F)cc2)cc1OC INCHI=InChI=1S/C27H25FN2O5/c1-32-23-12-17-9-10-29-22(20(17)14-25(23)34-3)11-18-13-24(33-2)26(35-4)15-21(18)30-27(31)16-5-7-19(28)8-6-16/h5-10,12-15H,11H2,1-4H3,(H,30,31) INCHIAUX=WFRRYCNIPMWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104562 SCANS=2128 71.029343 9909.0 74.760986 4117.0 79.01799 4431.0 92.36515 4719.0 106.435928 4326.0 115.303131 3944.0 121.424789 4920.0 123.023827 1728696.0 134.706635 4181.0 170.059402 6433.0 171.067184 98929.0 172.075684 5288.0 174.055206 10125.0 175.075119 7197.0 190.085815 5222.0 202.085754 1135095.0 203.093994 52219.0 292.095154 17795.0 293.103485 17579.0 294.111542 23547.0 304.816772 5501.0 307.118835 82544.0 321.100311 8921.0 322.10614 1425714.0 323.113983 22332.0 335.100403 16429.0 337.12973 1660987.0 338.137573 238401.0 339.13501 163613.0 354.15686 36160.0 385.141602 5092.0 399.116333 6045.0 401.130676 47142.0 411.112335 17642.0 413.126038 46163.0 414.13382 36283.0 415.143616 241814.0 415.207367 8718.0 416.127777 28514.0 427.135864 7031.0 428.154633 77003.0 429.12262 319101.0 432.15863 188194.0 433.153107 9485.0 443.138763 1673799.0 444.14679 167043.0 445.156372 20303.0 459.170044 2338974.0 461.151917 92443.0 462.154755 52583.0 474.49173 7584.0 477.180756 18935042.0 479.886688 6646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104563 PEPMASS=499.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(4-fluorophenyl)ca rboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(F)cc2)cc1OC INCHI=InChI=1S/C27H25FN2O5/c1-32-23-12-17-9-10-29-22(20(17)14-25(23)34-3)11-18-13-24(33-2)26(35-4)15-21(18)30-27(31)16-5-7-19(28)8-6-16/h5-10,12-15H,11H2,1-4H3,(H,30,31) INCHIAUX=WFRRYCNIPMWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104563 SCANS=2129 75.886093 3464.0 118.642128 3163.0 129.327972 2933.0 177.079681 3517.0 229.532639 3741.0 266.934479 3997.0 460.676819 3472.0 484.141663 17092.0 499.162994 6241349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104564 PEPMASS=475.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(4-fluorophenyl)ca rboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(F)cc2)cc1OC INCHI=InChI=1S/C27H25FN2O5/c1-32-23-12-17-9-10-29-22(20(17)14-25(23)34-3)11-18-13-24(33-2)26(35-4)15-21(18)30-27(31)16-5-7-19(28)8-6-16/h5-10,12-15H,11H2,1-4H3,(H,30,31) INCHIAUX=WFRRYCNIPMWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104564 SCANS=2130 66.770393 3127.0 82.431534 3684.0 92.414017 2841.0 100.424942 3123.0 100.563232 2561.0 101.247597 3708.0 104.324989 3497.0 118.698311 3159.0 119.561172 2891.0 137.040665 73129.0 138.035904 297352.0 215.715729 2763.0 243.033478 15872.0 248.417618 2703.0 291.054443 15828.0 293.057098 6139.0 306.077515 22108.0 308.078857 12781.0 412.083435 4220.0 415.072601 3409.0 427.109894 45101.0 430.097748 11279.0 445.119934 379952.0 460.068726 5553.0 460.143555 253317.0 475.167084 2240598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104565 PEPMASS=511.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(4-fluorophenyl)ca rboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(F)cc2)cc1OC INCHI=InChI=1S/C27H25FN2O5/c1-32-23-12-17-9-10-29-22(20(17)14-25(23)34-3)11-18-13-24(33-2)26(35-4)15-21(18)30-27(31)16-5-7-19(28)8-6-16/h5-10,12-15H,11H2,1-4H3,(H,30,31) INCHIAUX=WFRRYCNIPMWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104565 SCANS=2131 60.119282 2585.0 60.61166 2348.0 64.043007 2539.0 87.567787 2668.0 92.413651 2855.0 97.273232 2489.0 102.956673 3023.0 138.035858 4523.0 210.156418 5417.0 445.116943 22248.0 460.143341 4396.0 475.166656 135037.0 511.143311 4244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104566 PEPMASS=323.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glabranin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O INCHI=InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 INCHIAUX=DAWSYIQAGQMLFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104566 SCANS=2132 53.49445 2370.0 55.724758 2390.0 56.032799 2896.0 63.036861 3272.0 65.002777 3018.0 66.226753 2528.0 70.379311 2645.0 82.409889 3219.0 96.410049 2691.0 96.959808 5158.0 103.551292 2476.0 107.013924 15084.0 109.065842 4097.0 118.666946 3344.0 133.065903 29365.0 135.009094 19161.0 136.016525 17171.0 137.024017 3185.0 145.065399 13591.0 151.075958 32765.0 161.024139 4240.0 163.003754 11227.0 164.011353 26286.0 169.065964 6153.0 171.044662 44086.0 173.062042 3504.0 174.955734 15254.0 175.075607 21112.0 176.011063 14053.0 177.018539 3449.0 183.081253 2736.0 191.073242 7943.0 193.08699 5192.0 208.484085 10326.0 211.075623 3714.0 213.055954 2799.0 219.066086 84999.0 226.063416 5910.0 232.073898 4721.0 235.076614 4044.0 237.128159 18416.0 240.076721 3205.0 245.081787 10457.0 253.1241 4248.0 254.906845 13486.0 255.140396 3822.0 265.147461 74367.0 267.066406 17136.0 268.073212 14114.0 279.066925 3024.0 279.139435 39915.0 280.074707 11390.0 281.118011 65957.0 295.133911 21448.0 296.961914 2869.0 323.129028 2793254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104567 PEPMASS=323.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glabranin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O INCHI=InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 INCHIAUX=DAWSYIQAGQMLFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104567 SCANS=2133 50.89267 2479.0 54.787128 2775.0 57.59967 2467.0 59.800621 2512.0 65.002571 3016.0 66.740211 3288.0 73.94944 3097.0 82.398216 3640.0 92.375519 3075.0 107.013649 18052.0 109.065964 6379.0 133.066437 26339.0 135.008621 15856.0 136.016754 14373.0 145.066055 13010.0 147.080673 4006.0 151.076675 35080.0 161.025238 2900.0 163.003662 12401.0 164.011475 36966.0 169.065704 10085.0 171.045609 38813.0 172.053024 3219.0 173.060806 6654.0 174.956543 4594.0 175.076416 16354.0 176.01152 16301.0 177.018921 3323.0 189.019562 3715.0 191.072037 3912.0 193.086975 4312.0 198.853241 3021.0 219.066727 94255.0 222.28212 3225.0 232.074707 3106.0 235.076492 3557.0 237.128723 17955.0 240.079071 3175.0 245.082855 10879.0 252.079681 5479.0 253.12236 6058.0 254.906738 19655.0 255.138092 5549.0 264.063477 3695.0 267.065521 15757.0 268.074432 17577.0 277.123047 3587.0 279.065308 11193.0 279.139557 40238.0 280.074677 5005.0 281.085785 2842.0 281.118103 77632.0 295.134064 15887.0 305.117218 5000.0 323.129181 2927639.0 324.654205 3457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104568 PEPMASS=325.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glabranin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O INCHI=InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 INCHIAUX=DAWSYIQAGQMLFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104568 SCANS=2134 51.1796 3781.0 55.018341 36608.0 65.039017 6849.0 68.997864 18445.0 69.070061 6561.0 69.840736 4209.0 71.608437 4753.0 73.778976 4712.0 75.226791 3631.0 91.054382 2504929.0 99.631668 3854.0 103.054077 47277.0 104.279716 5448.0 105.033524 23543.0 105.069969 61168.0 107.049156 4445.0 118.649818 4654.0 123.00808 19190.0 131.049118 591598.0 137.023209 26704.0 141.018143 116554.0 153.069763 15556.0 155.033676 5856.0 155.048065 6662.0 155.085205 8056.0 163.038986 19178.0 165.01825 3977461.0 167.086411 36926.0 173.060776 6242.0 177.069992 5242.0 179.033386 8612.0 181.065018 62220.0 183.028763 1944737.0 185.059143 16879.0 185.096451 4861.0 191.033936 37765.0 195.080521 69297.0 197.06012 47658.0 205.064789 6321.0 209.059784 168003.0 211.077209 7053.0 213.090591 43281.0 215.07016 4027.0 221.080505 163337.0 223.052383 7232.0 223.07486 152419.0 227.070053 265379.0 233.058838 8049.0 241.084183 45385.0 251.069901 299421.0 267.940948 8383.0 269.080444 9478104.0 270.226685 14352.0 310.117889 5456.0 323.631561 18084.0 325.142792 15714846.0 326.663422 22386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104569 PEPMASS=325.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glabranin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O INCHI=InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 INCHIAUX=DAWSYIQAGQMLFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104569 SCANS=2135 52.95063 2810.0 59.758579 2941.0 75.426208 3194.0 75.75753 3047.0 91.054337 387605.0 92.362213 3351.0 93.036133 3418.0 103.054443 3409.0 104.270638 4843.0 105.069908 5488.0 131.049088 107458.0 131.059891 5132.0 132.980133 3103.0 141.018173 12724.0 155.086121 3762.0 165.018158 847771.0 181.064392 3781.0 183.028687 281281.0 191.033554 5783.0 195.080154 4719.0 209.059601 20747.0 213.090958 6647.0 221.080521 39552.0 222.210205 3352.0 223.074982 30293.0 227.070251 49974.0 241.084961 3704.0 241.201431 2978.0 251.069244 63735.0 268.740875 3065.0 269.080505 2517380.0 310.117554 3944.0 324.136505 4069.0 325.142914 4724733.0 400.263184 3339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104570 PEPMASS=369.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glabranin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O INCHI=InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 INCHIAUX=DAWSYIQAGQMLFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104570 SCANS=2136 50.47757 2046.0 71.049362 2865.0 73.969727 3253.0 90.148422 2283.0 92.395363 3733.0 125.023773 5438.0 127.150757 2650.0 158.00322 2321.0 164.92749 31097.0 174.955292 12926.0 202.262878 2932.0 213.079987 2358.0 225.091263 11673.0 227.07222 3192.0 232.9142 15046.0 242.944672 3121.0 253.087204 4172.0 255.065109 13163.0 267.066284 36204.0 269.08252 20679.0 297.076904 586808.0 311.092865 174757.0 311.12439 3538.0 312.58136 2578.0 323.127747 13308.0 351.125061 3192.0 369.135071 255368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104571 PEPMASS=459.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(Cl)cc1)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3 INCHIAUX=ORNLUXKJFDLMNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104571 SCANS=2137 59.517651 99565.0 65.684723 76285.0 82.015663 124951.0 91.054321 3922606.0 92.049744 100650.0 92.365303 133439.0 93.057098 439234.0 95.550323 130583.0 107.049004 517086.0 107.059631 91707.0 117.05677 91428.0 119.060432 179015.0 119.085411 904690.0 125.015137 1025842.0 129.069656 369854.0 131.04892 808480.0 131.059601 196022.0 132.068619 143011.0 132.080643 398293.0 133.075943 7110522.0 135.807785 88291.0 137.015259 347714.0 145.064682 1595070.0 145.076279 181307.0 147.08017 2270407.0 149.015244 141599.0 149.107269 42999228.0 151.030731 167855.0 157.063934 743086.0 157.076447 3453096.0 159.056854 89284.0 159.092514 126943.0 165.010056 9193153.0 171.043793 1446273.0 174.078384 112432.0 175.086945 364941.0 183.09166 1430913.0 185.070801 22821460.0 198.080032 206374.0 199.074707 385318.0 211.086121 2621761.0 243.057709 684159.0 255.067917 511358.0 267.056885 2395852.0 269.072388 329066.0 281.083557 503815.0 285.103851 118408.0 288.12442 143660.0 295.102325 135994.0 297.079376 2027831.0 305.085602 171954.0 309.026398 135959.0 309.067413 3863216.0 311.082916 9597636.0 318.92099 108410.0 321.588623 548977.0 322.090057 366308.0 323.093994 370319232.0 324.609161 516375.0 325.108734 538444.0 353.139923 217783.0 365.142853 652793.0 399.126495 654673.0 417.135834 6671614.0 441.169189 122785.0 459.182678 144717744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104572 PEPMASS=457.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(Cl)cc1)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3 INCHIAUX=ORNLUXKJFDLMNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104572 SCANS=2138 56.357101 6353.0 57.034069 123518.0 59.04987 32099.0 60.539211 6237.0 67.900467 6239.0 80.302513 7306.0 92.050484 86870.0 92.377869 7502.0 93.034492 646753.0 106.042732 12577.0 107.050102 8732.0 107.061752 10007.0 111.00074 143282.0 117.045792 192479.0 118.660683 7400.0 119.050682 48451.0 120.456146 7101.0 125.01635 33815.0 130.053574 36866.0 131.061493 2241267.0 132.032654 9137.0 138.032135 11640.0 140.558472 8697.0 143.061493 161871.0 145.040771 1036640.0 151.031967 13835.0 154.990524 14993.0 161.061249 15375.0 162.043671 73557.0 163.051331 372363.0 165.012085 7347.0 167.061432 267969.0 175.052139 7564.0 179.02861 10352.0 181.077972 9234.0 183.056427 27780.0 194.061813 37288.0 195.056778 14243.0 201.012299 6795.0 203.027023 56821.0 209.072159 13212.0 217.076813 65532.0 218.037659 11291.0 219.092407 9860.0 223.088608 9884.0 230.084457 11882.0 231.092941 274557.0 233.074234 7990.0 234.09198 86851.0 235.088165 10861.0 243.093338 10953.0 247.086273 24916.0 248.095703 16499.0 251.035965 8057.0 253.054214 198159.0 258.080261 337905.0 259.087555 80847.0 261.066498 13836.0 264.045563 166879.0 265.055084 87025.0 267.067932 263522.0 267.093536 648432.0 268.102142 15724.0 269.086121 61953.0 271.088257 215049.0 272.072021 38738.0 273.067963 30241.0 275.084412 14232.0 277.054382 219006.0 277.135315 14713.0 279.066162 59473.0 283.053741 36309.0 283.087952 34433.0 284.095947 381234.0 285.103668 511710.0 286.110962 31831.0 289.099182 15002.0 290.061493 293857.0 291.069275 286861.0 293.05188 20745.0 293.085938 62659.0 295.06601 78758.0 302.063171 7900.0 303.069672 377968.0 304.052765 243763.0 304.087433 11187.0 305.047943 29949.0 306.054626 9765.0 307.065063 184496.0 308.071533 119705.0 309.081146 66948.0 321.079803 377311.0 327.149261 93041.0 331.145111 9983.0 331.741119 9050.0 333.114777 11112.0 343.122223 14800.0 359.124084 7667.0 360.127777 9947.0 361.133118 11363.0 364.077057 8463.0 369.121735 11001.0 375.111725 14671.0 377.084137 102912.0 378.09256 84808.0 379.101196 1377585.0 381.079041 141244.0 381.120453 8265.0 386.143341 9805.0 392.115234 73292.0 393.080994 16925.0 394.087616 44266.0 395.096405 161260.0 396.104248 303233.0 397.111572 1254611.0 414.112244 9912.0 415.123749 25516.0 423.090424 11516.0 424.136047 10996.0 436.990753 12343.0 437.144867 43579.0 438.150208 10560.0 439.158783 3431343.0 453.138153 63326.0 454.607452 14723.0 457.169647 26595814.0 459.750641 15075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104573 PEPMASS=481.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(Cl)cc1)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3 INCHIAUX=ORNLUXKJFDLMNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104573 SCANS=2139 53.860641 2998.0 58.365822 2958.0 72.335098 3262.0 74.493919 2967.0 81.933807 2904.0 82.392113 3634.0 92.371384 3000.0 131.033768 4123.0 149.579285 2869.0 249.754776 3555.0 332.068024 26777.0 345.075531 53962.0 349.095673 21032.0 399.124634 22354.0 416.439575 3095.0 421.106903 7960.0 438.114777 3941.0 439.11792 27417.0 466.973816 3198.0 481.164673 6136153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104574 PEPMASS=503.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(Cl)cc1)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3 INCHIAUX=ORNLUXKJFDLMNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104574 SCANS=2140 53.128632 2412.0 82.397537 2867.0 82.82029 2559.0 83.929741 2467.0 112.985878 3522.0 118.648323 3222.0 131.061066 3571.0 138.13649 2585.0 148.246307 2817.0 157.971985 2861.0 169.05394 2382.0 199.545364 2758.0 223.803314 3192.0 357.62442 2888.0 418.733398 2715.0 439.159088 3583.0 457.16922 76362.0 502.985229 12662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104575 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCC4(CC3)OCCO4)cc(=O)oc2c1 INCHI=InChI=1S/C19H23NO4/c1-13-9-14(2)18-15(11-17(21)24-16(18)10-13)12-20-5-3-19(4-6-20)22-7-8-23-19/h9-11H,3-8,12H2,1-2H3 INCHIAUX=IFJZLNJTMWTALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104575 SCANS=2141 53.039051 5264.0 70.065392 11445.0 71.049568 66483.0 73.954193 2913.0 75.972031 2632.0 82.06514 11126.0 83.04937 32492.0 87.044296 24336.0 98.060066 3514.0 99.04406 47021.0 100.453583 2875.0 111.502182 3226.0 112.075737 213710.0 115.075188 18842.0 128.071121 3711.0 131.086151 3476.0 135.079559 3408.0 142.085876 4601.0 143.086609 3157.0 145.101318 5058.0 147.080521 3647.0 156.101913 132955.0 159.080582 101451.0 161.096634 11018.0 162.091537 5757.0 173.095566 32323.0 174.091583 14145.0 175.075409 186377.0 184.112686 3789.0 187.075256 96904.0 188.106857 36747.0 189.09108 14420.0 200.106735 6560.0 201.091385 4111.0 204.101166 11383.0 214.08609 4390.0 214.122467 4338.0 216.101913 464339.0 226.123901 5078.0 228.101807 420466.0 239.106628 3502.0 240.138458 22375.0 242.117188 59298.0 244.132965 13701.0 253.110062 4911.0 268.133148 140352.0 286.143738 199728.0 288.158722 3641.0 298.568726 3157.0 330.169739 3614890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104576 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCC4(CC3)OCCO4)cc(=O)oc2c1 INCHI=InChI=1S/C19H23NO4/c1-13-9-14(2)18-15(11-17(21)24-16(18)10-13)12-20-5-3-19(4-6-20)22-7-8-23-19/h9-11H,3-8,12H2,1-2H3 INCHIAUX=IFJZLNJTMWTALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104576 SCANS=2142 53.505531 2273.0 57.957932 2260.0 67.607468 2665.0 76.021942 2371.0 104.280327 3258.0 117.607811 2235.0 185.379898 2417.0 195.751221 2363.0 238.050018 2612.0 243.644531 2427.0 329.32428 2814.0 352.151703 1003005.0 370.162994 41226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104577 PEPMASS=338.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lobeline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104577 SCANS=2143 52.669621 4556.0 58.029121 4799.0 58.065578 26028.0 67.054703 19015.0 68.049889 34573.0 70.006401 5909.0 70.065437 326047.0 74.364159 5387.0 77.03933 8155.0 79.054527 33332.0 80.559013 4898.0 81.057404 24347.0 81.070137 27137.0 82.0653 25041.0 91.054314 118339.0 94.06517 142525.0 95.049339 6123.0 96.080818 10185720.0 98.096382 1085853.0 105.033409 1710595.0 107.049294 22933.0 108.080811 22834.0 109.088348 33447.0 110.096451 12471.0 114.091232 95971.0 115.320107 5613.0 115.906219 5041.0 117.069687 26541.0 128.061798 5599.0 129.069763 11869.0 131.085403 23996.0 136.07576 27297.0 141.070221 10407.0 143.08548 157062.0 148.112244 30110.0 157.101517 22686.0 159.080078 71065.0 159.116943 26039.0 162.091217 19151.0 167.085495 8221.0 169.100372 10134.0 170.096115 21537.0 174.091019 7346.0 174.127151 24776.0 185.096115 40207.0 188.106308 127847.0 198.127441 22917.0 200.143173 2056442.0 216.138153 4011404.0 218.153671 1912890.0 314.882233 5935.0 320.200317 1377833.0 337.203552 7909.0 338.210785 25518934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104578 PEPMASS=338.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lobeline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104578 SCANS=2144 51.02359 4825.0 51.84956 4694.0 58.029301 5099.0 58.06551 28835.0 63.984558 5288.0 65.324493 4525.0 66.744926 4381.0 66.749947 5366.0 67.054497 7637.0 68.049843 39044.0 70.065399 414074.0 74.771912 4808.0 79.054428 38578.0 81.057503 22325.0 81.069893 26301.0 82.065277 27752.0 84.080856 4796.0 91.054237 121253.0 94.065147 154293.0 95.836884 8111.0 96.080719 9284695.0 96.325256 9749.0 98.096291 1052420.0 105.033302 1565996.0 107.049133 23103.0 108.080597 21128.0 109.088593 41889.0 110.096336 8621.0 114.091118 97686.0 117.069397 25603.0 120.080513 5705.0 121.065086 4510.0 125.920883 4549.0 129.069687 22423.0 131.085403 29504.0 133.064621 6458.0 136.075928 25015.0 141.069748 6883.0 143.085373 156070.0 144.427017 4847.0 148.112015 21048.0 157.100815 10387.0 159.080154 76925.0 159.116257 18167.0 162.09111 20526.0 167.085205 11239.0 169.101105 8493.0 170.095795 23558.0 172.112076 4978.0 174.127823 26452.0 175.110916 6278.0 184.051086 4480.0 185.094955 35003.0 188.106247 123061.0 198.127182 34385.0 200.142883 1894368.0 216.137833 3847014.0 218.153351 1848587.0 234.152481 5144.0 320.199829 1233669.0 336.598114 38481.0 337.202179 9671.0 338.210327 23157142.0 339.825531 38314.0 342.640472 4847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104579 PEPMASS=360.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lobeline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104579 SCANS=2145 57.21217 2326.0 72.05687 2385.0 74.14312 2295.0 74.253647 2273.0 92.353378 2801.0 96.080711 12942.0 96.861259 2219.0 98.096367 56240.0 112.995522 2891.0 114.091423 2640.0 114.526237 2975.0 118.624062 2625.0 120.078217 5789.0 127.872223 2590.0 143.046738 81976.0 157.934509 2945.0 218.153748 172772.0 240.135559 518228.0 273.213226 2719.0 281.162689 4311.0 303.898193 2977.0 326.093262 2571.0 334.701111 2632.0 360.192841 624133.0 465.684631 2717.0 524.637817 2718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104580 PEPMASS=320.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lobeline CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104580 SCANS=2146 58.57687 2762.0 59.241291 3309.0 59.250408 2623.0 61.136021 3066.0 66.748291 4126.0 70.065559 3462.0 75.231171 3050.0 79.054176 2637.0 82.065361 16143.0 91.05426 28778.0 92.382767 4237.0 93.278671 2917.0 94.065086 3631.0 96.080742 1085745.0 105.033279 100129.0 108.080566 5897.0 109.088539 18209.0 117.07003 4503.0 118.656464 2805.0 131.085648 5049.0 141.068954 2935.0 143.085388 22889.0 148.111816 6689.0 172.190414 3050.0 174.128342 4518.0 198.127319 14790.0 200.142929 670935.0 202.122559 4832.0 216.137863 837782.0 266.986786 4134.0 296.913727 2887.0 320.199921 2462891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104581 PEPMASS=187.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methyl-1,2,3,4-tetrahydropyridino[4,3-b]indole CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2[nH]c3ccccc3c2C1 INCHI=InChI=1S/C12H14N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,13H,6-8H2,1H3 INCHIAUX=FYHWPFXPFFPQRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104581 SCANS=2147 62.96677 25776.0 65.151611 20865.0 66.744102 25391.0 77.038963 44856.0 82.397537 28435.0 83.217003 21707.0 83.246803 21157.0 88.021584 29577.0 90.993057 19183.0 92.380859 22996.0 94.150688 22702.0 104.286484 26200.0 112.948433 22955.0 127.437683 24133.0 143.073349 131065.0 144.080734 78386112.0 144.528214 29684.0 158.096344 1812124.0 163.940338 50076.0 187.122864 5929449.0 205.679443 25288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104582 PEPMASS=589.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-(2-pyridyl)carbamoyl)pentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccn5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C37H52N2O4/c1-23(40)43-28-13-14-35(6)27(32(28,2)3)12-15-37(8)30(35)26(41)21-24-25-22-34(5,31(42)39-29-11-9-10-20-38-29)17-16-33(25,4)18-19-36(24,37)7/h9-11,20-21,25,27-28,30H,12-19,22H2,1-8H3,(H,38,39,42) INCHIAUX=HLFDBGBBWUJBTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104582 SCANS=2148 55.05479 4535.0 67.054482 16992.0 69.070168 8225.0 78.034233 4256.0 81.070198 95546.0 83.049171 9992.0 83.085709 17739.0 87.023521 4610.0 90.172729 4193.0 92.37719 4563.0 93.069923 40704.0 95.049156 16546.0 95.06041 505707.0 95.085533 151391.0 96.04438 57047.0 97.064667 18619.0 97.101631 7325.0 104.285492 4711.0 105.044548 19380.0 105.069702 39501.0 107.049004 4633.0 107.085442 77669.0 109.064911 16499.0 109.101051 62293.0 111.080269 6562.0 119.085442 114995.0 121.039482 186720.0 121.064598 6658.0 121.10112 109490.0 123.080421 9269.0 123.116943 30076.0 133.101074 89802.0 135.08046 7412.0 135.116592 114178.0 137.095779 5514.0 137.132248 16054.0 143.085632 4639.0 145.1008 15280.0 147.080658 6485.0 147.116562 64293.0 149.095505 17258.0 149.13208 35655.0 151.112671 4591.0 157.100845 21446.0 159.116455 31698.0 161.096436 30758.0 161.132126 63385.0 163.111176 4195.0 163.147797 20115.0 171.116409 24460.0 173.132034 78384.0 175.111908 34840.0 175.147842 236007.0 177.163361 85879.0 185.132263 7097.0 185.401657 4725.0 187.111237 5179.0 187.148453 36304.0 189.12709 21852.0 189.163452 428337.0 191.142838 5122.0 191.17868 39830.0 194.892227 4108.0 197.132584 6229.0 199.148041 72663.0 201.127151 7135.0 201.163925 22326.0 201.185257 4117.0 210.445801 9790.0 211.147766 5672.0 213.162933 13640.0 215.143295 16571.0 215.179749 19427.0 217.158371 253706.0 217.195221 9370.0 225.16391 5342.0 227.1427 4305.0 227.17778 7676.0 229.158798 5334.0 231.172516 14624.0 235.168854 31587.0 239.178513 4865.0 241.19426 5972.0 243.207565 5950.0 253.194962 43323.0 255.21283 7012.0 257.189606 7660.0 267.210876 8866.0 271.204987 53286.0 277.179108 58082.0 283.20578 7281.0 285.222595 15819.0 311.210236 122996.0 321.196747 7412.0 339.207001 27802.0 351.267944 5478.0 363.98526 4327.0 383.362122 4274.0 389.31958 34629.0 393.252869 7771.0 407.328613 54585.0 411.287903 4943.0 449.341858 26004.0 467.350861 157617.0 511.368774 15578.0 529.377563 36189.0 547.389526 7818.0 571.387634 76878.0 589.399292 10938487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104583 PEPMASS=1177.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-(2-pyridyl)carbamoyl)pentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccn5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C37H52N2O4/c1-23(40)43-28-13-14-35(6)27(32(28,2)3)12-15-37(8)30(35)26(41)21-24-25-22-34(5,31(42)39-29-11-9-10-20-38-29)17-16-33(25,4)18-19-36(24,37)7/h9-11,20-21,25,27-28,30H,12-19,22H2,1-8H3,(H,38,39,42) INCHIAUX=HLFDBGBBWUJBTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104583 SCANS=2149 81.763687 7384.0 89.783997 8047.0 92.378922 9210.0 93.069672 17298.0 95.060387 537603.0 95.085533 155023.0 96.044212 67803.0 104.292236 7589.0 105.0438 9866.0 105.069031 55293.0 107.085541 64276.0 109.06414 9158.0 109.100212 51881.0 117.293388 8006.0 119.085487 122414.0 121.03949 252185.0 121.101143 83963.0 123.054764 8750.0 123.115753 16889.0 133.10112 73299.0 133.193268 8280.0 135.116577 104483.0 145.100311 11014.0 147.116592 71196.0 149.095993 16779.0 149.110275 8445.0 149.132217 19242.0 157.100418 19160.0 159.116104 36868.0 161.094727 19176.0 161.132248 62868.0 163.147232 10198.0 171.115662 34301.0 173.131958 80133.0 175.110733 19299.0 175.14801 290629.0 177.163452 99245.0 187.146973 45087.0 189.127533 12925.0 189.163452 537284.0 189.182648 21033.0 191.179459 75178.0 199.148163 110410.0 201.163437 19143.0 213.163635 18129.0 215.141953 12989.0 215.178833 16455.0 217.158401 451013.0 231.17247 14008.0 235.167252 55577.0 243.212738 8860.0 245.188965 11940.0 253.194473 68741.0 271.204926 100216.0 277.178497 88603.0 283.207092 11815.0 285.218323 8801.0 293.198029 10082.0 311.211029 237134.0 321.19458 18216.0 339.206177 96553.0 389.321564 59556.0 393.252258 32218.0 407.328796 121055.0 411.288025 14655.0 449.340332 49883.0 467.351166 473691.0 511.369812 37014.0 529.375732 122670.0 547.388794 18326.0 555.220642 14612.0 556.222839 10332.0 571.388367 236768.0 574.381165 13042.0 585.695862 36957.0 589.399292 30225762.0 590.39447 64246.0 593.146057 19114.0 632.45929 9371.0 634.458069 9155.0 878.313599 9004.0 1177.79126 1638169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104584 PEPMASS=289.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccnc2)cc(OC)c1OC INCHI=InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18) INCHIAUX=PGTYKYABUDWSST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104584 SCANS=2150 60.20953 3492.0 66.091042 3352.0 79.054497 6433.0 80.049683 5608.0 81.070122 5318.0 85.424423 3425.0 94.052681 43573.0 95.060349 39870.0 96.044449 666909.0 107.370232 3875.0 109.064987 7966.0 113.022598 6198.0 121.039597 1210696.0 124.050842 3688.0 128.046661 7750.0 135.044052 68266.0 139.07547 26783.0 141.017395 5243.0 152.046677 28510.0 156.041489 21378.0 163.039185 34285.0 180.039856 4487.0 181.049255 146656.0 194.080933 8460.0 195.065048 2748753.0 200.092239 3720.0 215.081985 17829.0 220.936356 5142.0 227.081848 19077.0 228.088333 36683.0 231.076447 5507.0 237.907669 6963.0 241.061066 6981.0 243.07608 613120.0 245.091583 45636.0 255.075317 64373.0 256.084442 91018.0 259.070953 385301.0 260.077576 4026.0 273.086456 242268.0 274.094635 78472.0 288.076202 4477.0 289.117798 13364338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104585 PEPMASS=287.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccnc2)cc(OC)c1OC INCHI=InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18) INCHIAUX=PGTYKYABUDWSST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104585 SCANS=2151 101.619743 2304.0 101.961418 2771.0 104.30555 3309.0 117.052498 2368.0 118.674759 3003.0 128.1922 2524.0 137.024429 3975.0 159.697708 2396.0 229.062424 2460.0 242.033569 10463.0 243.077591 4192.0 256.048676 13692.0 257.03241 3189.0 257.056641 246702.0 271.07254 51575.0 272.0802 171292.0 287.103668 746243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104586 PEPMASS=323.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccnc2)cc(OC)c1OC INCHI=InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18) INCHIAUX=PGTYKYABUDWSST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104586 SCANS=2152 50.73843 2129.0 60.54808 2980.0 61.2061 2524.0 66.754089 2493.0 71.173691 2046.0 73.965347 2302.0 78.737419 2140.0 92.39209 3122.0 92.920517 1995.0 106.928391 3095.0 123.619987 2226.0 136.228943 2775.0 144.859894 2323.0 146.961426 2573.0 174.956512 5131.0 183.173706 2359.0 197.837387 2495.0 204.838715 2872.0 220.94931 2267.0 230.134613 2541.0 257.056549 2551.0 287.103333 32100.0 335.275513 2210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104587 PEPMASS=311.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccnc2)cc(OC)c1OC INCHI=InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18) INCHIAUX=PGTYKYABUDWSST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104587 SCANS=2153 66.749878 2791.0 70.357582 2042.0 87.94149 2610.0 107.158707 2112.0 118.667664 2836.0 136.221893 2089.0 247.995132 2167.0 311.100189 33505.0 311.142944 4806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104588 PEPMASS=312.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2,6-dimethoxyphenoxy)methyl]hydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(OC)c1OCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C18H17NO4/c1-21-15-8-5-9-16(22-2)18(15)23-11-12-10-17(20)19-14-7-4-3-6-13(12)14/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=DDRPUGIKFWHCRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104588 SCANS=2154 54.15126 6489.0 56.325619 3636.0 65.039047 5190.0 73.960449 4347.0 93.034027 8397.0 93.918488 3523.0 103.839577 4232.0 104.295776 5721.0 107.04953 5031.0 111.044212 7290.0 124.05159 7642.0 125.059937 6055.0 130.065125 207817.0 132.044434 18368.0 139.038956 82000.0 140.049484 6953.0 141.057114 31857.0 146.059006 6591.0 153.054581 95621.0 154.062424 2020782.0 158.060211 161573.0 158.074036 8331.0 159.067856 12018908.0 163.038696 6546.0 167.069946 41752.0 172.075775 21321.0 181.049286 278538.0 192.079514 7171.0 195.065109 25984.0 196.077194 6321.0 208.075455 20483.0 209.083618 23760.0 210.090515 6309.0 211.782944 5201.0 220.075516 128668.0 222.089905 30650.0 223.099213 56382.0 224.10672 6677.0 233.084061 50330.0 234.090759 26545.0 236.069962 54406.0 237.079041 38273.0 248.070282 81217.0 249.078186 47666.0 250.085983 52937.0 251.093948 58364.0 252.101517 150004.0 254.081512 22711.0 260.070221 17597.0 261.078522 76459.0 262.085419 52603.0 264.064819 176879.0 265.072968 36004.0 265.10025 4762.0 266.081329 6272.0 268.095886 5229.0 269.104584 17927.0 270.112793 34280.0 278.080292 45571.0 279.088562 216183.0 280.096313 441316.0 282.075623 256674.0 284.128113 16649.0 288.930511 6598.0 292.042786 56885.0 294.109802 6924.0 296.091095 181335.0 297.099152 395908.0 300.034973 7740.0 301.048157 33595.0 311.109924 6375.0 312.12262 11497334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104589 PEPMASS=334.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2,6-dimethoxyphenoxy)methyl]hydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(OC)c1OCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C18H17NO4/c1-21-15-8-5-9-16(22-2)18(15)23-11-12-10-17(20)19-14-7-4-3-6-13(12)14/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=DDRPUGIKFWHCRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104589 SCANS=2155 54.617729 2999.0 76.075546 2656.0 92.386276 3330.0 94.718117 2789.0 121.317307 2706.0 161.020737 20448.0 165.494766 3061.0 176.044418 3234512.0 181.049713 446333.0 194.055084 18006.0 217.070267 38077.0 222.075668 14436.0 242.827118 2896.0 253.058319 5350.0 292.011749 4000.0 292.042419 147204.0 293.045746 737464.0 297.021515 4498.0 304.093628 24080.0 306.025024 3630.0 310.157471 3627.0 311.056671 12433.0 314.79184 3508.0 334.104675 3163971.0 335.694794 3023.0 341.990479 5050.0 348.416656 3232.0 352.038513 3377.0 375.130859 14390.0 413.21814 3250.0 552.340942 3480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104590 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-phenylacetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C16H17NO3/c1-19-13-8-9-14(15(11-13)20-2)17-16(18)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18) INCHIAUX=YAHDAZCBRMWZEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104590 SCANS=2156 65.039139 5181.0 82.392639 3421.0 89.038048 2854.0 91.054466 1196125.0 100.075859 11334.0 108.547371 2805.0 122.060013 67285.0 123.067207 20127.0 124.039307 6234.0 136.974136 21504.0 139.062851 233337.0 152.944733 5985.0 153.078552 25457.0 154.086319 6454997.0 154.581146 3283.0 154.970856 3085.0 154.98465 20282.0 170.955154 12468.0 230.96138 4659.0 248.970947 12824.0 254.118454 14059.0 266.978821 4587.0 272.127991 916339.0 272.257324 43992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104591 PEPMASS=294.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-phenylacetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C16H17NO3/c1-19-13-8-9-14(15(11-13)20-2)17-16(18)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18) INCHIAUX=YAHDAZCBRMWZEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104591 SCANS=2157 56.661129 2720.0 58.326618 2486.0 73.942329 4032.0 82.387657 3584.0 84.959778 3229.0 89.352768 3134.0 98.046463 2748.0 117.889107 2394.0 118.638741 3219.0 157.948563 3562.0 163.413483 2668.0 195.531525 2848.0 269.775787 2679.0 276.104065 2891.0 279.085541 4636.0 294.109863 4401940.0 295.498322 2650.0 312.07843 2932.0 312.120819 6607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104592 PEPMASS=433.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-phenyl-2-(phenylazamethylene)-1 ,3-thiazolidin-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1O INCHI=InChI=1S/C24H20N2O4S/c1-29-19-13-16(14-20(30-2)22(19)27)15-21-23(28)26(18-11-7-4-8-12-18)24(31-21)25-17-9-5-3-6-10-17/h3-15,27H,1-2H3/b21-15-,25-24- INCHIAUX=ILJZTQJFNMSQKP-PSYZWBJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104592 SCANS=2158 59.707241 3006.0 63.106541 2705.0 77.039192 3047.0 85.008667 3298.0 92.049408 32135.0 92.393997 4682.0 107.048737 4638.0 109.010529 3567.0 111.736923 3138.0 118.674889 3232.0 120.044197 18228.0 123.026154 19111.0 130.332962 3553.0 135.999939 3047.0 151.021011 200260.0 167.069641 6684.0 168.023056 3176.0 177.00032 14720.0 178.062347 14791.0 179.015915 241542.0 195.091446 579417.0 196.018478 61002.0 205.050598 3377.0 206.988144 6619.0 207.010712 248614.0 211.042023 320379.0 227.039139 3244.0 237.021408 29516.0 237.076187 4360.0 238.031418 5329.0 239.036667 61269.0 255.0345 3940.0 270.057739 22681.0 283.02771 5514.0 298.053162 27041.0 330.079681 3653.0 410.151001 3343.0 417.089508 50809.0 418.098389 27513.0 432.112579 3774.0 433.120911 3790129.0 435.4617 4710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104593 PEPMASS=431.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-phenyl-2-(phenylazamethylene)-1 ,3-thiazolidin-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1O INCHI=InChI=1S/C24H20N2O4S/c1-29-19-13-16(14-20(30-2)22(19)27)15-21-23(28)26(18-11-7-4-8-12-18)24(31-21)25-17-9-5-3-6-10-17/h3-15,27H,1-2H3/b21-15-,25-24- INCHIAUX=ILJZTQJFNMSQKP-PSYZWBJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104593 SCANS=2159 60.46793 2667.0 75.844513 2707.0 79.768806 3085.0 90.917503 2652.0 118.688293 3460.0 119.013832 5773.0 136.253174 3050.0 138.775345 3291.0 151.003342 18235.0 168.989365 5174.0 178.98085 135218.0 178.998581 4655.0 193.983704 6616.0 194.004379 352924.0 206.975815 40796.0 209.027908 735168.0 230.986115 5351.0 237.022614 29976.0 238.050888 24138.0 254.027664 4570.0 266.984314 3485.0 344.975647 4132.0 373.065948 4261.0 390.982239 6325.0 401.059814 212374.0 410.973511 13008.0 416.083801 230718.0 430.974182 80664.0 431.107025 1998915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104594 PEPMASS=432.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-phenyl-2-(phenylazamethylene)-1 ,3-thiazolidin-4-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1O INCHI=InChI=1S/C24H20N2O4S/c1-29-19-13-16(14-20(30-2)22(19)27)15-21-23(28)26(18-11-7-4-8-12-18)24(31-21)25-17-9-5-3-6-10-17/h3-15,27H,1-2H3/b21-15-,25-24- INCHIAUX=ILJZTQJFNMSQKP-PSYZWBJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104594 SCANS=2160 66.749168 2801.0 68.031151 2550.0 71.709053 2819.0 82.408028 2592.0 92.049316 5212.0 106.143578 2942.0 130.397278 2798.0 157.985962 4296.0 163.864532 2425.0 164.028793 44637.0 167.015228 3621.0 179.015839 10191.0 183.563904 2608.0 191.016479 3330.0 195.010406 3914.0 195.091446 219344.0 207.010925 14767.0 208.407883 7596.0 208.426987 3122.0 210.034164 261948.0 211.04158 13499.0 303.210876 5612.0 376.776001 2574.0 385.100098 12984.0 386.106171 27913.0 389.094604 14876.0 401.094666 207670.0 413.094452 32049.0 414.101685 91711.0 417.088684 31149.0 431.105621 109626.0 432.112671 411641.0 433.120178 132250.0 446.091797 28432.0 547.174561 2994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104595 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthoxylin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(C)=O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 INCHIAUX=FBUBVLUPUDBFME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104595 SCANS=2161 55.018311 3755.0 57.137829 2926.0 63.019131 2801.0 65.039177 4195.0 67.054558 3170.0 68.997467 5489.0 73.935738 3453.0 79.054581 7249.0 81.033691 51463.0 81.070023 4230.0 91.054359 62982.0 93.070007 33103.0 95.049423 5920.0 95.08567 5030.0 103.054283 17060.0 104.258537 3488.0 105.033592 4885.0 105.069893 4531.0 108.057022 12501.0 109.064583 26844.0 111.08007 6599.0 118.041733 3035.0 119.049156 72565.0 119.943352 4091.0 120.056793 4473.0 120.95034 3176.0 121.064636 35151.0 123.044563 6404.0 123.080353 132319.0 125.059334 3843.0 133.064667 104287.0 136.052032 32948.0 137.059799 70608.0 141.055771 3483.0 147.044235 25757.0 148.051422 6472.0 149.060181 7201.0 151.075363 1063678.0 153.545227 3158.0 155.070175 493775.0 155.97261 3103.0 161.059799 15047.0 164.046661 45964.0 167.034775 14517.0 167.070557 24753.0 173.521774 4677.0 173.978775 7124.0 177.054886 14952.0 178.452148 4681.0 179.070251 3495594.0 179.6922 4540.0 182.057632 15541.0 196.367691 5941.0 197.080795 5069542.0 197.799408 5390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104596 PEPMASS=179.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthoxylin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(C)=O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 INCHIAUX=FBUBVLUPUDBFME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104596 SCANS=2162 53.53598 3628.0 55.018478 6157.0 55.1339 3601.0 56.96526 157987.0 65.03891 5010.0 67.054581 8601.0 68.997383 34309.0 70.980789 7104.0 74.975403 5303.0 79.021927 5432.0 79.054527 75390.0 81.033737 249306.0 81.070099 21239.0 88.007156 6317.0 91.054298 401446.0 92.061684 4710.0 93.069992 168844.0 94.04174 4384.0 95.049538 32163.0 95.085533 6500.0 96.057083 8884.0 96.93734 5553.0 97.990883 12449.0 102.508659 7409.0 102.947998 10088.0 102.993683 4679.0 103.054176 99061.0 105.010139 5686.0 105.033653 8150.0 105.070038 28890.0 106.017159 45625.0 107.049721 5759.0 108.02002 4737.0 108.056999 99759.0 109.064583 87468.0 110.505379 45458.0 111.080383 23796.0 112.502991 4388.0 113.511078 32899.0 114.015289 20506.0 115.022682 212937.0 115.054176 5969.0 117.525337 26082.0 118.0168 172448.0 118.041222 49938.0 119.049049 254847.0 119.510887 166052.0 120.015327 41156.0 120.056992 8765.0 121.06459 144053.0 122.516541 23586.0 123.020447 25895.0 123.044037 24106.0 123.08033 474859.0 124.028473 39819.0 125.058777 5335.0 126.530632 90793.0 127.022476 518661.0 128.011734 5381.0 128.516266 1367173.0 129.019775 50578.0 129.505524 17988.0 131.018845 55250.0 131.522202 17311.0 133.064774 471145.0 134.03511 5066.0 135.535477 8820.0 136.028107 5080745.0 136.052185 202415.0 136.191391 5623.0 137.01799 4836.0 137.029999 24694.0 137.059616 208883.0 137.521606 1609561.0 138.026062 6092.0 138.038467 8528.0 138.511108 26561.0 138.530701 164913.0 140.024323 403098.0 140.527283 19452.0 140.950851 20661.0 141.054504 9622.0 145.03334 10230620.0 145.489487 7301.0 145.535706 23870.0 146.03569 66516.0 146.526703 41662.0 147.043732 72533.0 147.535934 1543462.0 148.037231 18846.0 148.051361 20493.0 149.029694 292938.0 149.059357 19948.0 150.949966 7720.0 151.075302 2417428.0 151.532227 53006.0 154.038559 1116136.0 155.038986 5681.0 155.974487 85734.0 156.541321 2869334.0 157.042084 27685.0 157.543488 8598.0 158.546463 6675.0 159.044052 223545.0 160.537979 28303.0 161.059601 219452.0 164.046387 145768.0 165.053085 6671.0 165.546555 127949.0 166.057022 25204.0 168.049164 337839.0 168.550186 7717.0 177.054535 45867.0 177.564743 8585.0 179.07016 3391422.0 179.556107 14059.0 182.996567 24920.0 192.980545 24549.0 197.011703 9535.0 201.005905 38653.0 210.993912 4677.0 211.027115 69643.0 215.024368 5347.0 225.007812 9206.0 229.03775 121988.0 235.029282 7423.0 243.017212 7544.0 247.048447 5741.0 253.037415 86024.0 256.025818 5083.0 271.048492 174504.0 271.081909 7230.0 276.055023 6862.0 289.05954 15835.0 294.064545 5687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104597 PEPMASS=408.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-y l 2-methylpropanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)OC1CC(n2cnc3c(O)nc(N=C(O)C(C)C)nc32)OC1CO INCHI=InChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26) INCHIAUX=YGXHUYJWEQYFFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104597 SCANS=2163 51.92083 3329.0 52.447491 3051.0 61.79908 2544.0 63.895302 2958.0 66.76149 3250.0 68.792503 2930.0 69.033913 557478.0 71.04937 5570.0 81.033798 139781.0 82.422127 3860.0 85.840767 2869.0 89.059837 58965.0 92.4067 3387.0 99.044113 533082.0 101.380028 2913.0 132.324432 3651.0 135.029434 5742.0 151.038803 3799.0 151.050827 3465.0 152.05658 788732.0 153.039917 25556.0 185.454346 3342.0 187.096298 31161.0 204.087738 95256.0 208.258072 4041.0 222.098389 3858758.0 222.955139 4542.0 408.186951 26264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104598 PEPMASS=406.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-y l 2-methylpropanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)OC1CC(n2cnc3c(O)nc(N=C(O)C(C)C)nc32)OC1CO INCHI=InChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26) INCHIAUX=YGXHUYJWEQYFFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104598 SCANS=2164 58.168072 3102.0 87.044937 578209.0 107.036102 3459.0 111.05632 90565.0 118.504639 3116.0 133.015732 12194.0 149.034286 323425.0 150.042114 427565.0 176.021301 22822.0 188.057724 3431.0 190.073273 15468.0 205.073776 26456.0 206.057495 13903.0 218.068527 80983.0 219.075989 88237.0 220.083801 266096.0 230.068649 20683.0 231.607391 3318.0 248.078873 1529253.0 288.110016 39056.0 300.10968 27999.0 318.120605 1328666.0 327.127533 4180.0 336.130646 98513.0 406.173157 2626947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104599 PEPMASS=815.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-y l 2-methylpropanoate CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)OC1CC(n2cnc3c(O)nc(N=C(O)C(C)C)nc32)OC1CO INCHI=InChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26) INCHIAUX=YGXHUYJWEQYFFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104599 SCANS=2165 56.75658 6341.0 59.55022 5547.0 66.263023 5157.0 69.03389 1637255.0 71.04937 39697.0 81.033752 519872.0 89.059921 172641.0 90.149857 5714.0 98.725227 6173.0 99.044083 1693136.0 104.317627 6520.0 134.79892 5630.0 135.030609 22914.0 151.049393 18837.0 152.056534 3174938.0 153.040894 71390.0 158.805008 5913.0 187.096054 154794.0 193.821198 6046.0 204.087906 319473.0 222.098297 20864816.0 267.157196 8979.0 268.947418 7482.0 306.110809 5944.0 357.777222 5575.0 395.808136 8162.0 408.187073 6397721.0 477.606781 5759.0 594.275879 219438.0 629.281311 24156.0 815.367432 195926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104600 PEPMASS=813.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-y l 2-methylpropanoate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)OC1CC(n2cnc3c(O)nc(N=C(O)C(C)C)nc32)OC1CO INCHI=InChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26) INCHIAUX=YGXHUYJWEQYFFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104600 SCANS=2166 63.482201 4000.0 87.044998 284871.0 92.42894 4480.0 92.849213 4254.0 111.056343 51170.0 136.285889 4929.0 139.89064 3492.0 149.021469 7496.0 149.034027 140027.0 150.041916 168484.0 165.717499 4013.0 174.906296 3766.0 176.019516 4495.0 205.072769 17577.0 206.059189 5197.0 208.060806 4579.0 209.01532 21981.0 218.068558 44650.0 219.075943 63497.0 220.083664 168689.0 230.067932 6081.0 248.078781 1108534.0 288.109772 19358.0 300.111572 6997.0 318.120575 583257.0 336.131165 48270.0 406.173096 3549277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104601 PEPMASS=477.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccccc2F)c(Cl)c1 INCHI=InChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3 INCHIAUX=FPTTUDYLOQNUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104601 SCANS=2167 55.05463 7643.0 78.925797 4360.0 82.375603 4835.0 82.382713 4182.0 83.029404 16474.0 83.049271 216074.0 109.04464 1518851.0 131.060455 7186.0 132.067871 89760.0 133.07579 114235.0 157.075989 72373.0 157.952713 5408.0 159.091766 42358.0 173.106827 68648.0 175.085693 5792.0 185.070358 312623.0 199.122986 25697.0 211.084442 5993.0 213.138153 8826.0 215.117371 169430.0 223.123535 47842.0 224.106262 5768.0 225.101318 29989.0 237.067123 5873.0 240.123016 8587.0 240.168045 13894.0 241.132812 16440235.0 242.104279 7962.0 269.058075 9635.0 271.068573 5586.0 283.062439 28806.0 284.070282 32625.0 311.058044 22321.0 327.092834 6003.0 333.155853 7123.0 345.107269 5371.0 351.100952 6650.0 353.103821 33282.0 367.121368 46883.0 368.128357 53790.0 379.102325 5785.0 395.137878 5592.0 433.181549 10705.0 441.194611 18488.0 459.161224 9380.0 460.144318 36162.0 477.172699 7659461.0 479.876953 5105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104602 PEPMASS=475.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccccc2F)c(Cl)c1 INCHI=InChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3 INCHIAUX=FPTTUDYLOQNUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104602 SCANS=2168 82.398376 2936.0 91.069382 2757.0 92.375778 4368.0 104.283287 5049.0 126.995689 297364.0 131.060974 5690.0 140.004028 3410.0 154.990738 59791.0 187.050339 2739.0 211.088455 26942.0 211.123535 4188.0 223.089066 3649.0 226.087814 5447.0 226.111618 98445.0 235.054276 26105.0 239.119354 473508.0 254.987015 3759.0 257.186493 3081.0 281.049988 13272.0 309.044373 28720.0 315.114716 21981.0 318.138245 10807.0 324.034393 4262.0 329.129791 40987.0 330.138123 18571.0 333.080627 313765.0 337.109924 4986.0 347.09668 14191.0 348.104218 53038.0 349.111694 15785.0 350.095703 4898.0 351.089478 5977.0 365.106079 38115.0 366.113892 63524.0 368.980621 3522.0 380.09375 71296.0 390.983612 3219.0 398.104584 4616.0 434.975281 3831.0 454.978882 5873.0 457.148956 18660.0 475.000763 39915.0 475.159973 1572559.0 508.172119 3392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104603 PEPMASS=499.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccccc2F)c(Cl)c1 INCHI=InChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3 INCHIAUX=FPTTUDYLOQNUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104603 SCANS=2169 51.184891 2848.0 66.738518 2802.0 73.94738 2844.0 80.160103 2708.0 90.976784 4840.0 104.276894 3651.0 119.738876 2865.0 157.958893 2898.0 226.951218 5061.0 241.133652 4404.0 255.313934 3542.0 263.115509 17940.0 310.135376 2871.0 332.151855 3693.0 333.038544 3835.0 342.132477 10974.0 375.087952 3524.0 389.101593 202195.0 390.113098 6999.0 441.200348 6541.0 446.658691 2736.0 499.154572 3240344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104604 PEPMASS=511.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccccc2F)c(Cl)c1 INCHI=InChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3 INCHIAUX=FPTTUDYLOQNUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104604 SCANS=2170 66.747543 3044.0 68.995811 2717.0 73.95694 2563.0 91.005043 2405.0 92.384773 2702.0 102.956718 18051.0 112.985558 11375.0 126.996094 20753.0 163.277847 2394.0 167.570145 2485.0 226.11203 12128.0 238.932785 10423.0 239.119415 41435.0 306.918457 4480.0 333.08075 18906.0 366.117462 3285.0 374.908569 6216.0 475.159729 215671.0 510.984802 11624.0 511.134705 47059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104605 PEPMASS=434.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridyl)ace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H20ClN3O3/c1-15-19(14-23(29)27-22-5-3-4-12-26-22)20-13-18(31-2)10-11-21(20)28(15)24(30)16-6-8-17(25)9-7-16/h3-13H,14H2,1-2H3,(H,26,27,29) INCHIAUX=SEHSRKGPFXSUDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104605 SCANS=2171 50.015789 4617.0 51.023521 15706.0 66.747467 4124.0 75.023277 6571.0 86.999924 44302.0 92.382217 4646.0 95.060577 561303.0 96.044693 35035.0 103.218109 3909.0 110.999763 6059.0 114.994476 4532.0 121.039742 444110.0 129.010178 16652.0 138.994629 4820034.0 159.080948 4278.0 160.076111 13680.0 174.091431 595455.0 195.164047 3124.0 202.087097 13893.0 215.036789 51940.0 233.021469 8121.0 233.047424 170509.0 270.068756 4404.0 278.130798 15060.0 296.049744 4441.0 297.054871 14449.0 312.078247 987089.0 314.093811 257294.0 314.135498 8355.0 332.53186 4479.0 340.073303 129235.0 393.130463 6374.0 401.093994 32898.0 416.115814 172581.0 434.126404 5971745.0 436.471893 4524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104606 PEPMASS=456.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridyl)ace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H20ClN3O3/c1-15-19(14-23(29)27-22-5-3-4-12-26-22)20-13-18(31-2)10-11-21(20)28(15)24(30)16-6-8-17(25)9-7-16/h3-13H,14H2,1-2H3,(H,26,27,29) INCHIAUX=SEHSRKGPFXSUDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104606 SCANS=2172 56.055882 3299.0 82.404953 3428.0 92.383453 3912.0 117.042381 14765.0 362.054504 14461.0 441.088959 4680.0 456.108398 5607934.0 474.114197 3771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104607 PEPMASS=381.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-methoxy-4-{[4-(2-methoxyphenyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CCN(c4ccccc4OC)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H24N2O4/c1-26-17-7-8-18-16(13-22(25)28-21(18)14-17)15-23-9-11-24(12-10-23)19-5-3-4-6-20(19)27-2/h3-8,13-14H,9-12,15H2,1-2H3 INCHIAUX=CFRHEEMXNGAVJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104607 SCANS=2173 56.049709 5600.0 66.738602 3728.0 66.74926 5201.0 70.065453 27778.0 71.243347 3580.0 73.959183 3912.0 80.050522 3766.0 82.063766 3713.0 91.054108 3915.0 94.064949 3634.0 106.064758 4720.0 118.064903 114564.0 118.664177 3935.0 119.072456 15345.0 120.043983 56751.0 120.246628 3390.0 121.051842 75770.0 121.063797 17331.0 122.059624 8230.0 131.049026 13560.0 131.059692 4701.0 132.067459 5576.0 133.052933 5850.0 133.064285 7297.0 134.059494 38822.0 135.067474 50448.0 135.079865 15017.0 136.075424 100771.0 137.059204 6845.0 137.083191 65740.0 148.075211 24857.0 149.059128 22202.0 149.082275 7775.0 150.091064 3790598.0 159.043625 8225.0 160.052124 7026.0 160.098541 5368.0 161.059326 405568.0 161.107605 14503.0 162.090881 79652.0 163.073853 52800.0 163.086487 9649.0 164.10582 16837.0 174.091339 5883.0 175.072311 5847.0 175.086273 19023.0 175.476547 4022.0 176.046158 39053.0 176.106766 14618.0 177.054214 115953.0 177.102142 16464.0 187.074982 4357.0 189.054901 58508.0 189.101944 134475.0 190.109619 1290736.0 191.069839 526112.0 191.099442 6413.0 191.117188 105180.0 192.125168 754577.0 202.085587 20919.0 203.069901 15312.0 203.117386 44647.0 204.101318 35165.0 204.121414 10321.0 205.13298 48323.0 216.101227 4455.0 230.080002 7962.0 230.118088 4412.0 231.111008 6505.0 232.096115 255410.0 246.111984 36661.0 257.127228 20583.0 258.111847 21725.0 303.198517 5557.0 353.185242 8085.0 366.156982 22552.0 379.269714 8668.0 381.179749 12409485.0 383.103119 7789.0 383.15271 3901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104608 PEPMASS=403.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-methoxy-4-{[4-(2-methoxyphenyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CCN(c4ccccc4OC)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H24N2O4/c1-26-17-7-8-18-16(13-22(25)28-21(18)14-17)15-23-9-11-24(12-10-23)19-5-3-4-6-20(19)27-2/h3-8,13-14H,9-12,15H2,1-2H3 INCHIAUX=CFRHEEMXNGAVJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104608 SCANS=2174 53.838821 2623.0 73.959747 2746.0 82.562172 3412.0 90.082039 2574.0 105.694839 3190.0 232.636063 2509.0 286.371338 2591.0 403.161804 2011011.0 421.172607 10158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104609 PEPMASS=383.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl}-N-(3-pyridylmethyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2cccnc2)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O3/c1-26-20-11-17(21(25)24-13-16-3-2-10-23-12-16)6-9-19(20)27-14-15-4-7-18(22)8-5-15/h2-12H,13-14H2,1H3,(H,24,25) INCHIAUX=BAXSUYQQDWAPBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104609 SCANS=2175 57.76656 75421.0 66.647972 91671.0 72.291763 72823.0 80.049667 4179492.0 80.055 134575.0 92.0495 1111409.0 93.057297 43735976.0 107.060463 863161.0 107.06749 113366.0 108.067879 958467.0 109.075867 1787295.0 110.059723 83170.0 118.662827 96195.0 121.028458 325689.0 125.015053 22414554.0 133.028046 367641.0 134.059494 544693.0 135.054977 1463784.0 149.022614 1095343.0 150.029907 110544.0 151.038574 1829722.0 154.026138 160573.0 166.034912 142417.0 166.049408 2242399.0 168.080414 127492.0 184.09967 121197.0 196.074524 154593.0 197.069168 624050.0 211.085999 1954601.0 212.093201 1349621.0 212.408981 92359.0 215.081253 139052.0 223.062057 112331.0 223.086441 467496.0 228.089035 491574.0 229.096512 8649212.0 234.043396 102958.0 239.079773 946396.0 240.088837 1261742.0 241.096481 532608.0 243.076187 3521792.0 244.083786 490894.0 255.07724 125360.0 257.09137 108964968.0 258.099213 20185994.0 275.046448 1807774.0 300.549438 105282.0 365.099579 120143.0 367.083588 129671.0 368.092316 105693.0 383.114655 301093440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104610 PEPMASS=427.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl}-N-(3-pyridylmethyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2cccnc2)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O3/c1-26-20-11-17(21(25)24-13-16-3-2-10-23-12-16)6-9-19(20)27-14-15-4-7-18(22)8-5-15/h2-12H,13-14H2,1H3,(H,24,25) INCHIAUX=BAXSUYQQDWAPBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104610 SCANS=2176 50.066422 2778.0 65.655327 2686.0 67.018517 15143.0 76.545647 2281.0 95.013809 22331.0 111.008751 5574.0 112.986313 3377.0 123.008698 318891.0 136.224625 2983.0 157.992203 2699.0 165.329208 2728.0 172.109283 2617.0 208.753265 3115.0 208.772446 5768.0 232.030106 11068.0 247.051941 22290.0 255.077393 16646.0 256.085083 76627.0 288.074463 37317.0 315.808136 2908.0 342.979034 3454.0 358.358063 2814.0 376.1474 2458.0 381.100922 654279.0 424.881683 2597.0 427.105896 13119.0 429.348267 2696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104611 PEPMASS=417.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl}-N-(3-pyridylmethyl)carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2cccnc2)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O3/c1-26-20-11-17(21(25)24-13-16-3-2-10-23-12-16)6-9-19(20)27-14-15-4-7-18(22)8-5-15/h2-12H,13-14H2,1H3,(H,24,25) INCHIAUX=BAXSUYQQDWAPBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104611 SCANS=2177 51.03064 2118.0 58.979881 2080.0 69.498253 2129.0 70.585571 2455.0 115.372147 2299.0 119.02655 2325.0 129.732956 2442.0 134.999954 2406.0 136.227798 2420.0 157.995361 2724.0 205.465958 2369.0 207.223694 2554.0 211.621201 2231.0 417.078125 16609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104612 PEPMASS=405.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl}-N-(3-pyridylmethyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2cccnc2)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O3/c1-26-20-11-17(21(25)24-13-16-3-2-10-23-12-16)6-9-19(20)27-14-15-4-7-18(22)8-5-15/h2-12H,13-14H2,1H3,(H,24,25) INCHIAUX=BAXSUYQQDWAPBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104612 SCANS=2178 82.954193 2857.0 92.713417 2413.0 104.298622 2730.0 136.226044 2857.0 143.065781 2292.0 152.602341 3187.0 187.907532 2765.0 210.898087 3581.0 236.56781 2289.0 271.048706 11727.0 336.379913 2486.0 405.09671 500250.0 423.107544 9823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104613 PEPMASS=292.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12 INCHI=InChI=1S/C12H10ClN5S/c13-8-4-2-1-3-7(8)5-19-12-17-9-10(14)15-6-16-11(9)18-12/h1-4,6H,5H2,(H3,14,15,16,17,18) INCHIAUX=IDRHDKGNUNKODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104613 SCANS=2179 51.50499 3345.0 63.023651 3354.0 67.703537 3688.0 72.671898 3538.0 84.450813 3410.0 89.038727 14685.0 104.311279 3881.0 125.015083 5063118.0 140.014648 13711.0 166.041779 18014.0 167.025711 2557039.0 180.033661 31344.0 214.042236 4260.0 223.084961 40738.0 229.054108 8335.0 239.0383 81006.0 256.064392 613559.0 257.048462 18684.0 290.755005 5840.0 292.040955 12834688.0 293.334503 5530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104614 PEPMASS=290.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12 INCHI=InChI=1S/C12H10ClN5S/c13-8-4-2-1-3-7(8)5-19-12-17-9-10(14)15-6-16-11(9)18-12/h1-4,6H,5H2,(H3,14,15,16,17,18) INCHIAUX=IDRHDKGNUNKODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104614 SCANS=2180 50.56358 2219.0 56.61673 2519.0 57.975349 12837.0 82.193817 2591.0 118.69072 3624.0 134.046951 9870.0 138.000305 18791.0 158.020844 3075.0 165.011444 2522766.0 169.725586 3069.0 212.020584 4441.0 254.051285 24360.0 256.039612 3261.0 290.027466 2149069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104615 PEPMASS=314.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12 INCHI=InChI=1S/C12H10ClN5S/c13-8-4-2-1-3-7(8)5-19-12-17-9-10(14)15-6-16-11(9)18-12/h1-4,6H,5H2,(H3,14,15,16,17,18) INCHIAUX=IDRHDKGNUNKODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104615 SCANS=2181 55.19511 2912.0 61.540821 2098.0 73.964767 2499.0 88.930557 2300.0 113.663109 2576.0 115.478119 2982.0 189.008362 19883.0 256.064575 5242.0 263.865082 3283.0 314.022797 3098520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104616 PEPMASS=326.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12 INCHI=InChI=1S/C12H10ClN5S/c13-8-4-2-1-3-7(8)5-19-12-17-9-10(14)15-6-16-11(9)18-12/h1-4,6H,5H2,(H3,14,15,16,17,18) INCHIAUX=IDRHDKGNUNKODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104616 SCANS=2182 72.740051 2168.0 75.06086 2075.0 92.397018 2813.0 107.519592 2702.0 157.997482 2830.0 165.011444 120338.0 165.0271 5038.0 189.930405 4097.0 193.452774 2334.0 209.181671 5935.0 290.027527 320029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104617 PEPMASS=327.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-nitro-4-[(2-phenoxyethyl)amino]chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(NCCOc2ccccc2)c1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O5/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)24-17)18-10-11-23-12-6-2-1-3-7-12/h1-9,18H,10-11H2 INCHIAUX=IQNFVEWLQWMHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104617 SCANS=2183 50.015629 3859.0 51.023411 15554.0 53.039001 105046.0 55.01825 4529.0 60.38232 2834.0 60.540428 3511.0 64.269737 3002.0 65.038879 31597.0 77.039078 15470.0 78.033928 5906.0 79.054428 262581.0 81.033669 22598.0 89.038628 38262.0 91.054268 247280.0 92.061974 13771.0 92.380951 3725.0 93.033569 13033.0 93.069893 560092.0 95.049103 73467.0 98.984032 45181.0 103.05407 128735.0 105.044601 14242.0 107.048973 698026.0 108.056557 6474.0 111.043861 28118.0 112.362579 3218.0 116.049149 16067.0 118.064751 3836.0 119.048912 44287.0 120.042023 6471.0 120.045662 13182.0 120.056793 648402.0 121.064613 1229071.0 129.044037 4046.0 130.039673 6594.0 132.044479 5526.0 133.051987 13243.0 134.05983 18278.0 136.051758 12799.0 139.883865 3209.0 143.061539 3699.0 147.05481 7220.0 148.039001 48420.0 161.047775 4949.0 162.090332 3427.0 164.034714 3817.0 174.991959 14605.0 175.049927 30895.0 176.034012 57361.0 186.041992 251990.0 187.04982 526347.0 188.070633 3804.0 189.065292 40555.0 191.044617 89714.0 199.050232 23319.0 200.057495 6233.0 203.044678 139748.0 215.044815 39631.0 216.052353 17800.0 217.060135 15256.0 230.86644 4191.0 233.055008 29776.0 241.058899 3682.0 250.999817 3533.0 279.075775 88167.0 281.10434 43554.0 293.092896 37018.0 299.888 3881.0 306.983063 3638.0 309.085785 117781.0 310.093628 46799.0 327.096649 4328767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104618 PEPMASS=325.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-nitro-4-[(2-phenoxyethyl)amino]chromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(NCCOc2ccccc2)c1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O5/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)24-17)18-10-11-23-12-6-2-1-3-7-12/h1-9,18H,10-11H2 INCHIAUX=IQNFVEWLQWMHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104618 SCANS=2184 52.112061 2541.0 60.550732 2644.0 67.0299 6241.0 70.248779 2839.0 92.050453 53422.0 93.034538 1421035.0 95.265709 3242.0 102.034767 4961.0 104.454597 2623.0 105.816879 3145.0 116.050873 17077.0 117.034531 4191.0 118.029968 465506.0 120.045563 10356.0 121.02961 4445.0 127.030602 3946.0 131.037918 19833.0 132.045364 6205.0 133.029449 12420.0 141.046127 3502.0 142.029648 3138.0 143.025223 20837.0 144.045929 14222.0 145.041473 5260.0 146.025055 15475.0 146.061447 23921.0 150.055862 26636.0 157.040634 10064.0 159.056519 6184.0 160.040359 33256.0 161.024704 12015.0 169.041077 16766.0 170.048676 19695.0 171.020264 5025.0 171.057022 5639.0 172.028076 22441.0 173.048782 11354.0 174.056259 40554.0 184.040894 18037.0 185.035675 50880.0 189.031418 3588.0 190.01442 10564.0 191.022919 46440.0 200.02301 166724.0 200.044205 5569.0 201.045944 60749.0 202.051285 237282.0 211.141815 7643.0 213.030914 121424.0 214.038696 146715.0 231.04184 36008.0 254.987152 3549.0 261.067627 28573.0 273.067993 12401.0 280.985107 3443.0 288.053711 5142.0 289.061737 117923.0 290.069855 188739.0 304.982941 198955.0 324.992462 87622.0 325.083221 1202518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104619 PEPMASS=349.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-nitro-4-[(2-phenoxyethyl)amino]chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(NCCOc2ccccc2)c1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O5/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)24-17)18-10-11-23-12-6-2-1-3-7-12/h1-9,18H,10-11H2 INCHIAUX=IQNFVEWLQWMHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104619 SCANS=2185 68.246353 2656.0 76.076042 2691.0 90.457718 2524.0 92.385933 4021.0 107.981293 2591.0 118.665649 2857.0 136.857193 2694.0 208.023056 5624.0 209.794144 9584.0 213.026672 58374.0 214.010208 2963.0 237.026077 5082.0 238.034164 33789.0 279.158142 2793.0 286.142334 2675.0 341.750854 2927.0 349.078735 3690015.0 367.086914 12601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104620 PEPMASS=651.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-nitro-4-[(2-phenoxyethyl)amino]chromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(NCCOc2ccccc2)c1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O5/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)24-17)18-10-11-23-12-6-2-1-3-7-12/h1-9,18H,10-11H2 INCHIAUX=IQNFVEWLQWMHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104620 SCANS=2186 53.97121 2477.0 64.768387 2456.0 66.75724 2762.0 84.836456 3017.0 89.135536 2906.0 92.394402 2882.0 93.034607 27446.0 107.449257 2959.0 118.029762 11496.0 118.675308 2979.0 174.955444 10756.0 200.022858 3867.0 202.050781 4885.0 213.562851 3714.0 214.038437 2682.0 220.67041 2815.0 242.943726 3936.0 290.067474 3347.0 325.083282 139744.0 325.184204 30603.0 348.807465 2731.0 378.918213 6494.0 411.087067 2974.0 514.89447 3985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104621 PEPMASS=373.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(3-pyridyl)-4H-6,7,8-trihydrochrom ene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1 INCHI=InChI=1S/C20H24N2O5/c1-20(2)9-13(23)16-14(10-20)27-18(21)17(19(24)26-8-7-25-3)15(16)12-5-4-6-22-11-12/h4-6,11,15H,7-10,21H2,1-3H3 INCHIAUX=NUYXXLBQLZMIPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104621 SCANS=2187 70.872124 5258.0 72.198082 5517.0 80.049461 24399.0 80.054138 4992.0 82.9729 10525.0 82.978539 9758.0 83.049294 89787.0 84.75898 4762.0 85.096603 4831.0 89.269958 4394.0 96.044159 11860.0 104.302147 4189.0 106.02829 52059.0 124.038712 31236.0 170.059784 5756.0 170.096695 7350.0 171.054153 5874.0 174.053711 8209.0 195.055374 12003.0 198.053192 7357.0 199.049927 34259.0 210.091232 8541.0 212.107605 11252.0 213.065582 32965.0 215.081345 9788.0 218.079712 49982.0 223.050018 98931.0 224.032425 46621.0 224.105057 19492.0 226.119339 6535.0 229.109253 31663.0 230.116989 6805888.0 231.124329 10562.0 233.105652 6996.0 234.092773 6219.0 236.092575 27934.0 237.101273 9656.0 238.08609 37683.0 241.060867 56818.0 251.116135 9681.0 252.102173 26533.0 253.133423 23691.0 254.116135 25910.0 255.111481 25144.0 269.127533 657782.0 270.11145 244902.0 279.112 619783.0 280.095062 24902.0 288.155548 8876.0 294.129883 47960.0 295.80365 8243.0 297.122528 17326892.0 298.446014 7935.0 315.132202 42458.0 341.148102 44222.0 371.273407 7242.0 371.322601 14927.0 373.174774 29679150.0 375.038422 20529.0 375.091949 7309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104622 PEPMASS=395.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(3-pyridyl)-4H-6,7,8-trihydrochrom ene-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1 INCHI=InChI=1S/C20H24N2O5/c1-20(2)9-13(23)16-14(10-20)27-18(21)17(19(24)26-8-7-25-3)15(16)12-5-4-6-22-11-12/h4-6,11,15H,7-10,21H2,1-3H3 INCHIAUX=NUYXXLBQLZMIPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104622 SCANS=2188 67.6688 2853.0 93.152786 2446.0 93.403053 2579.0 97.626511 2472.0 99.041649 61179.0 124.878548 2398.0 136.239578 3363.0 212.560181 3048.0 223.793411 2754.0 319.104492 233599.0 337.115173 6273.0 360.131836 3676.0 395.157043 1928062.0 413.16806 4786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104623 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(3-pyridyl)-4H-6,7,8-trihydrochrom ene-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1 INCHI=InChI=1S/C20H24N2O5/c1-20(2)9-13(23)16-14(10-20)27-18(21)17(19(24)26-8-7-25-3)15(16)12-5-4-6-22-11-12/h4-6,11,15H,7-10,21H2,1-3H3 INCHIAUX=NUYXXLBQLZMIPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104623 SCANS=2189 51.584 2328.0 58.60128 2051.0 65.04792 2786.0 65.998047 38384.0 73.980858 2897.0 92.411179 2586.0 98.774406 2163.0 118.695618 2754.0 119.338966 2402.0 139.076401 80232.0 142.050858 123192.0 154.22934 2193.0 158.026413 2637.0 209.067352 10137.0 235.926086 3958.0 277.214142 2410.0 350.598267 2740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104624 PEPMASS=456.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7,8-trimethoxy-2-(2-oxo-2-pyrrolidinylethylthio)-3-phenyl-3-hydroquinazolin- 4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)N3CCCC3)nc2c(OC)c1OC INCHI=InChI=1S/C23H25N3O5S/c1-29-17-13-16-19(21(31-3)20(17)30-2)24-23(32-14-18(27)25-11-7-8-12-25)26(22(16)28)15-9-5-4-6-10-15/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3 INCHIAUX=RDSIYRMZJRMOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104624 SCANS=2190 57.300381 3262.0 70.065331 4412.0 72.081238 42981.0 84.081268 30803.0 92.180107 3962.0 92.374428 5082.0 98.060081 15228.0 102.236053 3697.0 104.27832 5005.0 104.72934 3516.0 112.075783 15411.0 132.044388 52085.0 166.085419 4320.0 168.061508 3689.0 179.05687 13999.0 189.040131 4932.0 192.029953 5260.0 194.081726 5886.0 199.576172 3910.0 207.052002 28072.0 208.060349 50069.0 222.075974 4310792.0 240.085785 18371.0 250.07074 2115138.0 269.68866 3872.0 311.10257 16743.0 323.82074 4519.0 324.109467 15574.0 357.089203 63925.0 385.084778 5316892.0 456.158295 6099162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104625 PEPMASS=478.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7,8-trimethoxy-2-(2-oxo-2-pyrrolidinylethylthio)-3-phenyl-3-hydroquinazolin- 4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)N3CCCC3)nc2c(OC)c1OC INCHI=InChI=1S/C23H25N3O5S/c1-29-17-13-16-19(21(31-3)20(17)30-2)24-23(32-14-18(27)25-11-7-8-12-25)26(22(16)28)15-9-5-4-6-10-15/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3 INCHIAUX=RDSIYRMZJRMOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104625 SCANS=2191 54.057598 2917.0 63.453819 3911.0 73.650558 3096.0 92.04718 68604.0 99.092697 3428.0 121.187897 3324.0 135.065155 6858.0 136.198151 4007.0 150.581879 3115.0 166.014877 6377.0 166.029831 109910.0 167.054779 13384.0 208.310104 9101.0 220.625443 3543.0 226.036575 3275.0 233.032852 3329.0 259.06842 17687.0 291.068542 3939.0 305.054688 4817.0 331.792053 3411.0 333.029175 15859.0 333.080688 3228.0 334.037415 38766.0 335.099518 380923.0 343.068237 99821.0 343.113098 6166.0 347.044495 16913.0 347.097229 13262.0 351.038605 37323.0 352.049011 23269.0 361.078979 182724.0 365.055939 17126.0 366.065063 5210.0 379.072418 49193.0 407.066193 18290.0 430.13974 24521.0 434.115021 29096.0 448.093109 253957.0 462.111359 23792.0 463.116333 185763.0 463.189575 6987.0 478.140259 8511042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104626 PEPMASS=356.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-hydroxy-6,7-dimethoxy-2-oxo(3-hydroquinolyl))-N-(3-pyridylmethyl)carboxamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c(C(O)=NCc3cccnc3)c(O)c2cc1OC INCHI=InChI=1S/C18H17N3O5/c1-25-13-6-11-12(7-14(13)26-2)21-18(24)15(16(11)22)17(23)20-9-10-4-3-5-19-8-10/h3-8H,9H2,1-2H3,(H,20,23)(H2,21,22,24) INCHIAUX=YNEUUQKFIYZSFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104626 SCANS=2192 67.490753 2238.0 80.04966 4587.0 92.044228 2698.0 92.049568 44771.0 92.391487 2938.0 92.397911 2596.0 96.035919 2539.0 96.398193 2418.0 109.076118 311228.0 129.136581 2423.0 136.230774 3095.0 152.070694 8434.0 169.786804 2423.0 171.622726 2535.0 172.112061 8563.0 188.143036 3650.0 214.121002 5688.0 220.673218 2505.0 247.045471 3323.0 248.055099 39890.0 263.579773 2565.0 266.06543 57691.0 309.893158 2480.0 313.118378 3199.0 356.120941 476095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104627 PEPMASS=354.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4-hydroxy-6,7-dimethoxy-2-oxo(3-hydroquinolyl))-N-(3-pyridylmethyl)carboxamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c(C(O)=NCc3cccnc3)c(O)c2cc1OC INCHI=InChI=1S/C18H17N3O5/c1-25-13-6-11-12(7-14(13)26-2)21-18(24)15(16(11)22)17(23)20-9-10-4-3-5-19-8-10/h3-8H,9H2,1-2H3,(H,20,23)(H2,21,22,24) INCHIAUX=YNEUUQKFIYZSFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104627 SCANS=2193 71.244881 2749.0 73.623772 2920.0 75.462151 2712.0 82.250038 2616.0 89.130997 2540.0 131.976654 2487.0 187.998688 4533.0 210.199188 5113.0 215.994034 61761.0 220.062057 3238.0 230.009613 11601.0 231.017395 455109.0 232.026611 20382.0 246.040924 199233.0 257.912506 3365.0 296.06778 29982.0 310.083893 11205.0 324.062622 112328.0 324.104584 5402.0 338.078003 29453.0 339.016846 3161.0 339.08609 254565.0 354.10968 1371753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104628 PEPMASS=711.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-hydroxy-6,7-dimethoxy-2-oxo(3-hydroquinolyl))-N-(3-pyridylmethyl)carboxamid e CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c(C(O)=NCc3cccnc3)c(O)c2cc1OC INCHI=InChI=1S/C18H17N3O5/c1-25-13-6-11-12(7-14(13)26-2)21-18(24)15(16(11)22)17(23)20-9-10-4-3-5-19-8-10/h3-8H,9H2,1-2H3,(H,20,23)(H2,21,22,24) INCHIAUX=YNEUUQKFIYZSFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104628 SCANS=2194 52.892731 2792.0 59.22588 3234.0 79.515427 3440.0 80.049347 3814.0 92.049858 56734.0 92.380913 4510.0 97.888351 3100.0 109.076118 312734.0 247.048264 6173.0 248.054932 42458.0 259.035675 3285.0 266.065826 65775.0 313.117615 3699.0 356.123901 959711.0 561.275696 3870.0 648.148621 3292.0 649.212952 3312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104629 PEPMASS=342.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-methyl(5,6,7,8-tetrahydrothiopheno[2,3-b]quinolin-2-yl))car bonyl]pyrrolidine-2-carboxylic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCc2nc3sc(C(=O)N4CCCC4C(=O)O)c(N)c3cc2C1 INCHI=InChI=1S/C18H21N3O3S/c1-9-4-5-12-10(7-9)8-11-14(19)15(25-16(11)20-12)17(22)21-6-2-3-13(21)18(23)24/h8-9,13H,2-7,19H2,1H3,(H,23,24)/t9?,13-/m0/s1 INCHIAUX=KIJZQEXKCZHTNA-NCWAPJAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104629 SCANS=2195 70.065376 594366.0 73.962318 3233.0 92.386871 4884.0 94.064957 5212.0 104.298347 4179.0 109.736183 3358.0 110.05986 19802.0 118.663116 3656.0 163.180756 3451.0 169.948013 3085.0 204.081772 4178.0 205.080963 5969.0 206.061752 28270.0 217.079224 4456.0 229.080093 4273.0 245.073395 295179.0 248.07341 28336.0 254.165848 4795.0 257.072968 18426.0 263.083862 5266.0 270.105988 14170.0 271.125519 5887.0 273.068298 629283.0 281.154144 4353.0 285.106445 8034.0 286.101807 4365.0 298.136047 142367.0 313.098389 39769.0 314.097076 12066.0 314.130859 301383.0 324.113953 12725.0 340.501007 6949.0 342.126038 11596359.0 343.765808 6423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104630 PEPMASS=346.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(4-methoxyphenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NCCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H23NO5/c1-22-15-7-5-14(6-8-15)20-10-9-16(21)13-11-17(23-2)19(25-4)18(12-13)24-3/h5-8,11-12,20H,9-10H2,1-4H3 INCHIAUX=TZJGCOGUYLNAEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104630 SCANS=2196 55.187389 3137.0 63.023281 3251.0 73.852539 3479.0 74.24913 3375.0 93.057114 4028.0 108.0569 32570.0 109.064438 19334.0 121.052254 43993.0 135.665604 13428.0 136.075745 9660832.0 136.487823 14968.0 137.078629 5608.0 154.062424 14436.0 169.086411 42826.0 195.064865 12903.0 196.067871 3545.0 210.088882 22690.0 211.095947 159768.0 223.096542 13951.0 285.255157 3222.0 346.163361 189526.0 348.989319 3379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104631 PEPMASS=345.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(4-methoxyphenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NCCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H23NO5/c1-22-15-7-5-14(6-8-15)20-10-9-16(21)13-11-17(23-2)19(25-4)18(12-13)24-3/h5-8,11-12,20H,9-10H2,1-4H3 INCHIAUX=TZJGCOGUYLNAEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104631 SCANS=2197 82.4011 3973.0 100.591919 2563.0 108.044563 3973.0 120.044342 10168.0 123.067833 34151.0 134.060196 4114.0 135.068054 37962.0 136.075836 292989.0 149.060242 3046.0 149.083649 43340.0 150.09166 4462.0 153.054779 19621.0 168.078537 13639.0 169.085907 9396.0 182.093781 4421.0 183.065781 12195.0 185.407059 2539.0 195.065201 123478.0 196.073135 20898.0 197.081161 4288.0 210.088776 558277.0 223.095764 3953.0 296.12674 4522.0 326.139435 11406.0 330.133148 12306.0 345.156921 1168104.0 399.785614 3108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104632 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=protopine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3 INCHI=InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 INCHIAUX=GPTFURBXHJWNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104632 SCANS=2198 58.065578 56902.0 61.491001 5031.0 77.713966 5075.0 79.054787 5072.0 82.398567 5981.0 91.054337 91680.0 92.381462 6705.0 104.287033 5111.0 107.049057 92919.0 109.064636 9669.0 118.064293 5916.0 119.049103 172513.0 121.005814 5694.0 131.048859 10202.0 132.080917 22293.0 135.043869 320332.0 137.049057 5888.0 137.059616 38953.0 146.059326 8161.0 147.043762 64383.0 149.059616 2726984.0 159.043747 23026.0 159.067963 22145.0 160.075058 31471.0 161.059799 51613.0 163.038208 77715.0 163.075485 12125.0 165.054489 1006630.0 167.084824 5495.0 173.059509 48358.0 174.056686 15107.0 175.038727 344353.0 176.07019 111257.0 177.054581 59545.0 177.078232 237861.0 178.08606 239516.0 187.040054 54524.0 188.070419 4650845.0 189.078171 5031213.0 190.085983 284885.0 192.101471 82997.0 195.080246 162905.0 201.077301 11440.0 202.084412 12569.0 204.065399 96414.0 206.080811 1094821.0 207.0811 71818.0 209.058548 8453.0 211.073334 9951.0 217.06189 37770.0 219.079941 9201.0 223.074997 136899.0 225.091217 142370.0 233.059265 10080.0 235.074936 242732.0 237.053452 45011.0 237.089279 90876.0 239.070099 22204.0 245.059464 51970.0 247.074966 552822.0 249.092361 38282.0 251.069107 22634.0 253.084976 166138.0 263.069641 115723.0 265.085022 365757.0 267.064758 236174.0 267.093262 8349.0 269.076141 9601.0 275.069641 1098656.0 277.082001 42228.0 278.116089 126468.0 279.067535 10476.0 281.081207 36029.0 283.096893 105542.0 289.086578 10303.0 291.060883 9805.0 292.070801 21631.0 293.079834 319204.0 295.067474 6602.0 295.095184 248994.0 305.07962 318212.0 306.110687 146745.0 307.09668 66164.0 311.09024 93958.0 320.092865 95494.0 321.099945 155345.0 323.091064 314560.0 324.121704 33210.0 325.103882 8594.0 326.137451 10844.0 334.105164 121518.0 336.122528 821618.0 352.411865 33144.0 353.128113 9600.0 354.132904 40420800.0 355.873108 38161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104633 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=protopine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3 INCHI=InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 INCHIAUX=GPTFURBXHJWNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104633 SCANS=2199 58.06554 43404.0 66.455322 4783.0 69.204903 3540.0 71.310226 4467.0 71.608307 4252.0 79.054832 5021.0 91.054428 63701.0 97.504913 4738.0 106.60054 4578.0 107.049088 58802.0 109.064117 7571.0 119.049103 112572.0 120.080757 19939.0 121.088173 8410.0 122.38868 5121.0 132.081009 8936.0 135.043808 225811.0 136.210495 6038.0 137.059723 29402.0 147.04425 38916.0 149.059601 1941726.0 159.043839 18779.0 159.068069 9802.0 160.074615 7064.0 161.05986 32097.0 163.037949 43058.0 163.074646 19895.0 165.054443 713964.0 173.059784 21170.0 174.055862 7975.0 175.038651 230306.0 176.070419 85236.0 176.528122 5368.0 176.665176 4838.0 177.054688 50030.0 177.078003 176652.0 178.085907 171817.0 187.039352 34404.0 188.070389 3232796.0 189.078156 3484592.0 190.086014 185522.0 192.101028 52394.0 195.080185 103699.0 201.078415 6328.0 204.065765 78670.0 206.080811 777365.0 207.080811 37776.0 209.059036 8722.0 217.06459 25131.0 218.080261 20191.0 222.147766 10137.0 223.074692 98938.0 225.090561 97007.0 233.059784 8694.0 235.075089 161321.0 237.053009 39711.0 237.089645 60095.0 239.070679 10105.0 245.059265 33745.0 247.07489 388986.0 249.091736 34082.0 251.069565 19237.0 253.084488 117446.0 263.069305 99263.0 265.085022 265449.0 266.059296 6205.0 267.064392 170076.0 275.06958 782094.0 277.085144 27476.0 278.115967 84986.0 281.081055 25446.0 283.096924 76330.0 291.061676 8844.0 292.071136 20695.0 293.079529 228234.0 295.094849 177385.0 305.07959 230130.0 306.110779 105791.0 307.096466 41832.0 311.090454 65275.0 320.092163 71324.0 321.099731 130764.0 323.090912 290585.0 324.121796 22633.0 325.104187 7076.0 334.10611 82722.0 336.122223 640529.0 352.421234 6795.0 354.132904 32788176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104634 PEPMASS=442.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(4-iodophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(I)cc2)cc(OC)c1OC INCHI=InChI=1S/C18H20INO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=DHICZUMVFNVYHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104634 SCANS=2200 63.23246 2835.0 90.976143 3351.0 92.394798 3186.0 98.410606 2757.0 104.049423 16912.0 105.056892 21371.0 137.04689 146152.0 139.488464 2933.0 154.06221 134741.0 157.999466 3159.0 160.076004 4977.0 169.085526 255493.0 193.085327 3978.0 211.096161 963605.0 231.961334 3551729.0 272.987762 3435.0 288.920258 4551.0 314.341187 3276.0 341.324432 3451.0 420.758179 3693.0 441.407532 28693.0 442.049744 201666.0 442.180634 21376.0 442.416229 26994.0 457.529297 2928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104635 PEPMASS=486.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(4-iodophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(I)cc2)cc(OC)c1OC INCHI=InChI=1S/C18H20INO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=DHICZUMVFNVYHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104635 SCANS=2201 50.237751 2181.0 50.90572 2144.0 51.072319 2670.0 58.881279 2700.0 82.414902 2822.0 104.302162 2717.0 107.77919 2731.0 126.905144 10186.0 129.505447 2843.0 140.430634 2244.0 141.751511 2312.0 146.96106 5434.0 217.947739 11894.0 260.624084 2700.0 485.982452 3631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104636 PEPMASS=476.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(4-iodophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(I)cc2)cc(OC)c1OC INCHI=InChI=1S/C18H20INO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=DHICZUMVFNVYHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104636 SCANS=2202 62.21188 2217.0 66.765572 2325.0 73.210838 2185.0 82.423767 2674.0 86.050362 2271.0 92.514687 2761.0 94.861137 2628.0 104.320763 2371.0 210.009201 9591.0 219.77272 2685.0 455.979645 3564.0 475.988647 17774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104637 PEPMASS=245.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-methyl-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1 INCHI=InChI=1S/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3 INCHIAUX=WZHYQHKXXRMALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104637 SCANS=2203 51.619221 2803.0 59.049629 14092.0 60.04475 5887.0 82.397987 3878.0 88.039497 422507.0 92.217712 3125.0 95.115013 3133.0 101.99987 3218.0 104.285019 3652.0 114.055 41009.0 115.054932 4374.0 116.070557 75169.0 117.057007 3263.0 130.065079 122843.0 136.210754 4017.0 142.064468 4756.0 143.072891 74997.0 144.044434 16261.0 144.080719 86494.0 151.718658 3428.0 154.064972 157525.0 156.081085 6502.0 157.088745 18240.0 158.096405 5868916.0 159.091629 44199.0 160.075531 569367.0 167.073074 3551.0 168.080658 415985.0 169.088364 3685.0 170.059494 39127.0 185.107162 90187.0 186.090927 7717.0 196.056915 5317.0 196.075668 58644.0 202.086136 1009478.0 213.100693 3187.0 216.101837 6012.0 228.101715 1009787.0 245.128204 1377630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104638 PEPMASS=344.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[2-(3,4-dimethoxyphenyl)-isopropyl]carboxam ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)N=C(O)c2ccc3c(c2)OCO3)cc1OC INCHI=InChI=1S/C19H21NO5/c1-12(8-13-4-6-15(22-2)17(9-13)23-3)20-19(21)14-5-7-16-18(10-14)25-11-24-16/h4-7,9-10,12H,8,11H2,1-3H3,(H,20,21) INCHIAUX=UOGFWBMGLSZZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104638 SCANS=2204 50.671181 3175.0 50.743851 3273.0 53.64011 2718.0 66.071716 2695.0 66.510918 2946.0 68.997513 2885.0 91.054367 12172.0 95.012741 3463.0 95.346809 3065.0 119.085533 6860.0 121.064102 4496.0 123.044197 3781.0 136.051514 26457.0 138.067215 29400.0 139.075912 5006.0 147.080399 26936.0 148.088593 6085.0 148.554016 3921.0 149.023315 4466800.0 151.075195 274276.0 159.064377 4079.0 164.083054 41943.0 166.049698 32455.0 179.106567 1850909.0 194.116745 4765.0 216.101746 5187.0 235.745468 3225.0 264.631592 4400.0 286.644318 3787.0 298.082458 5161.0 299.653351 21243.0 300.153656 7541.0 309.914032 2998.0 313.159607 4735.0 321.665375 38883.0 322.168793 6127.0 326.137054 13951.0 327.121521 38981.0 343.678955 217900.0 343.72644 7404.0 344.147827 1506748.0 344.825104 3303.0 424.87851 3604.0 486.126404 3149.0 488.16629 3161.0 513.489868 3417.0 600.601868 3462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104639 PEPMASS=366.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[2-(3,4-dimethoxyphenyl)-isopropyl]carboxam ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)N=C(O)c2ccc3c(c2)OCO3)cc1OC INCHI=InChI=1S/C19H21NO5/c1-12(8-13-4-6-15(22-2)17(9-13)23-3)20-19(21)14-5-7-16-18(10-14)25-11-24-16/h4-7,9-10,12H,8,11H2,1-3H3,(H,20,21) INCHIAUX=UOGFWBMGLSZZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104639 SCANS=2205 66.293747 2905.0 76.730942 3015.0 82.396149 3574.0 103.071426 2767.0 115.236839 2836.0 129.880112 3481.0 169.606567 2975.0 191.860672 2988.0 211.326233 3344.0 351.106262 12626.0 366.130768 7451640.0 367.95517 4081.0 384.141388 4656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104640 PEPMASS=459.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccccc1Cl)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-14-8-4-10-20(26)28-27-24(30-22-12-6-7-13-23(22)31-28)15-18(16-25(27)32)19-9-3-5-11-21(19)29/h3-14,17-18,28,30-31H,15-16H2,1-2H3 INCHIAUX=SHUGUJZESGPCLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104640 SCANS=2206 56.741241 3180.0 73.964172 4371.0 82.411522 4789.0 91.054314 108684.0 93.056953 6515.0 107.049347 5321.0 119.085114 16267.0 125.01461 6650.0 129.069687 5240.0 131.049393 9247.0 131.06015 6161.0 131.661423 3985.0 132.067993 8801.0 132.079376 4061.0 133.075806 192921.0 133.087082 6767.0 137.014771 7802.0 145.064621 24274.0 145.075928 4496.0 147.08017 88997.0 149.107147 972955.0 151.12059 3461.0 157.063599 6384.0 157.076431 69398.0 159.092484 3741.0 165.009872 291055.0 171.043228 26085.0 174.077728 3820.0 175.087814 11005.0 183.091125 7505.0 185.070618 398666.0 208.323425 14316.0 211.085678 41264.0 219.09108 3972.0 243.057541 18222.0 255.06778 18624.0 267.056366 67390.0 269.076141 4652.0 281.083496 17098.0 287.115509 25770.0 297.078613 77565.0 309.067078 107466.0 309.103912 6478.0 311.082642 296213.0 312.082611 5245.0 322.085205 13992.0 323.093658 10148323.0 324.097107 6504.0 325.106628 14381.0 353.137878 5922.0 365.141907 15753.0 399.125336 25731.0 417.135376 178637.0 459.182343 3889327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104641 PEPMASS=481.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccccc1Cl)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-14-8-4-10-20(26)28-27-24(30-22-12-6-7-13-23(22)31-28)15-18(16-25(27)32)19-9-3-5-11-21(19)29/h3-14,17-18,28,30-31H,15-16H2,1-2H3 INCHIAUX=SHUGUJZESGPCLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104641 SCANS=2207 53.37851 3113.0 136.237823 3654.0 304.667572 3692.0 332.068207 36075.0 345.075012 77471.0 349.095551 39773.0 399.125183 41215.0 421.105591 19028.0 438.111053 4416.0 439.117432 51594.0 481.164154 6828196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104642 PEPMASS=457.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccccc1Cl)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-14-8-4-10-20(26)28-27-24(30-22-12-6-7-13-23(22)31-28)15-18(16-25(27)32)19-9-3-5-11-21(19)29/h3-14,17-18,28,30-31H,15-16H2,1-2H3 INCHIAUX=SHUGUJZESGPCLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104642 SCANS=2208 53.170731 2435.0 57.034019 6404.0 73.972527 3041.0 82.420723 3300.0 93.03447 5412.0 117.04525 4582.0 118.683159 3373.0 118.992188 2969.0 131.061172 108023.0 143.061005 10380.0 145.040161 51688.0 162.043411 2837.0 163.051056 17531.0 183.0569 4860.0 221.106628 3463.0 234.0923 3141.0 264.047852 3982.0 266.98642 3141.0 267.092529 27084.0 269.08551 12593.0 271.088226 4983.0 284.095245 158069.0 285.103271 100335.0 286.112 13937.0 291.068298 5875.0 304.984375 2990.0 307.06485 3303.0 308.072327 5066.0 321.078979 20111.0 327.149902 76344.0 342.97934 4456.0 343.122925 3691.0 379.100677 22125.0 392.976776 32296.0 396.107574 4569.0 397.111176 30482.0 416.975647 30517.0 436.980072 27115.0 439.15802 142264.0 456.979919 45046.0 457.169037 1594376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104643 PEPMASS=493.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccccc1Cl)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-14-8-4-10-20(26)28-27-24(30-22-12-6-7-13-23(22)31-28)15-18(16-25(27)32)19-9-3-5-11-21(19)29/h3-14,17-18,28,30-31H,15-16H2,1-2H3 INCHIAUX=SHUGUJZESGPCLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104643 SCANS=2209 54.943802 2669.0 64.212128 2389.0 78.360909 2631.0 79.659637 2275.0 111.815948 2382.0 112.985207 2822.0 141.072327 2935.0 142.980072 2490.0 240.297943 2797.0 284.096313 5138.0 287.602234 2528.0 454.482178 2783.0 457.168976 75613.0 484.817902 3235.0 492.982758 25369.0 493.14328 4196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104644 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104644 SCANS=2210 55.034809 68848.0 63.633041 67470.0 89.028816 63375.0 91.018837 585482.0 104.273407 58751.0 121.029243 101968.0 124.560753 72484.0 133.029358 10429117.0 135.008789 6563320.0 160.216995 72417.0 161.024689 598072.0 169.065872 298420.0 173.024597 122537.0 175.039154 399096.0 181.066635 293931.0 183.044052 104192.0 195.046219 274247.0 197.060654 1155957.0 198.03186 138968.0 199.04039 1053393.0 201.019577 1562423.0 207.045044 368612.0 207.701309 389904.0 213.056702 1128441.0 223.04068 753129.0 224.047958 384373.0 225.055817 2387460.0 226.027771 122768.0 227.034851 4279801.0 240.041245 125875.0 241.050522 2228559.0 251.035019 1414281.0 267.89566 152365.0 268.038605 391145.0 269.045593 453004032.0 270.051331 97849.0 270.202942 290864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104645 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104645 SCANS=2211 66.736267 8718.0 76.2118 6906.0 77.986732 6840.0 89.024643 8866.0 104.271133 7617.0 111.929123 6533.0 135.043869 80791.0 137.023239 208309.0 155.034164 11275.0 161.023682 10617.0 225.052048 11310.0 243.063873 16543.0 253.049225 36643.0 256.064392 12738.0 269.910675 18546.0 270.051666 17938.0 271.059937 43679184.0 272.216675 22271.0 293.901611 10674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104646 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104646 SCANS=2212 66.748802 26980.0 82.406807 26734.0 91.018806 148452.0 93.585777 25592.0 95.588089 22824.0 104.887032 24893.0 109.029297 24814.0 121.02935 22134.0 132.022659 32348.0 133.029587 3128197.0 135.008987 2113347.0 161.025345 175258.0 169.066162 109902.0 173.024643 32043.0 175.039413 126219.0 181.066162 27084.0 182.035812 29464.0 195.04631 29611.0 197.060989 345669.0 198.032028 45091.0 199.040619 346670.0 201.020325 401606.0 207.04509 160085.0 213.056427 304018.0 223.041718 216441.0 224.048187 138592.0 225.056274 803148.0 226.029343 39035.0 227.03511 1220007.0 241.051285 661730.0 251.035034 479122.0 267.891907 125566.0 267.922943 25196.0 268.038269 131480.0 269.045898 130425344.0 270.177338 34183.0 270.207764 143910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104647 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104647 SCANS=2213 69.775642 2990.0 135.043671 19623.0 136.212692 4025.0 137.022964 38854.0 152.13649 2637.0 253.048492 5636.0 269.907684 7132.0 270.050385 4987.0 271.059753 8436034.0 272.219391 6803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104648 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104648 SCANS=2214 70.547546 3010.0 98.375061 3434.0 107.512093 3161.0 109.18708 3022.0 129.130844 2489.0 133.029617 9907.0 135.008408 5450.0 136.224014 3710.0 210.576355 2918.0 241.051743 3300.0 269.045776 1939138.0 426.056702 3558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104649 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104649 SCANS=2215 57.09708 2586.0 82.411774 3199.0 98.760353 2980.0 118.673363 3153.0 133.029907 5932.0 135.008911 5542.0 175.897873 2637.0 199.040115 2992.0 215.504044 2642.0 269.045929 1056853.0 524.342224 2883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104650 PEPMASS=261.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=khellin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2c(OC)c2c(=O)cc(C)oc12 INCHI=InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 INCHIAUX=HSMPDPBYAYSOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104650 SCANS=2216 66.147888 3707.0 163.003036 6606.0 167.307098 4548.0 192.962112 13269.0 193.970428 4701.0 230.056854 42025.0 230.123001 3750.0 231.028488 4751320.0 231.93988 4960.0 236.982864 4663.0 237.90773 8444.0 237.959061 21470.0 237.984406 16106.0 245.05304 4541.0 246.051895 4843815.0 247.056641 6121.0 259.987671 21979.0 260.066071 4541.0 261.075348 12109479.0 262.170837 21291.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104651 PEPMASS=261.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=khellin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2c(OC)c2c(=O)cc(C)oc12 INCHI=InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 INCHIAUX=HSMPDPBYAYSOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104651 SCANS=2217 50.00758 3446.0 50.916889 3705.0 83.703506 3194.0 118.656517 4308.0 139.882034 3141.0 142.233337 3268.0 163.003006 4717.0 230.056519 45573.0 231.028305 4241547.0 246.051682 4469921.0 261.075134 11742398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104652 PEPMASS=283.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=khellin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2c(OC)c2c(=O)cc(C)oc12 INCHI=InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 INCHIAUX=HSMPDPBYAYSOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104652 SCANS=2218 72.774643 2710.0 82.389763 3544.0 82.450539 2708.0 86.466927 3102.0 89.166458 2705.0 236.945847 3729.0 240.492218 3225.0 252.039398 3852.0 253.010361 746499.0 259.964233 12948.0 268.033844 1677322.0 281.831451 3482.0 283.05722 5039733.0 301.067261 28143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104653 PEPMASS=283.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=khellin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2c(OC)c2c(=O)cc(C)oc12 INCHI=InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 INCHIAUX=HSMPDPBYAYSOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104653 SCANS=2219 59.627319 2286.0 70.105843 2794.0 70.524368 2385.0 72.876823 2452.0 77.429939 2300.0 104.290688 3328.0 147.680237 2425.0 153.742416 2852.0 157.980026 2609.0 170.429916 2796.0 209.014069 2455.0 236.946396 3497.0 252.040237 3997.0 253.010101 344012.0 259.96283 5511.0 268.033539 728659.0 283.056976 2294302.0 301.068481 18751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104654 PEPMASS=354.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylthio-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccc(F)c1 INCHI=InChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23) INCHIAUX=LWSTYEFXLCIYPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104654 SCANS=2220 56.04998 1589712.0 68.396591 72205.0 70.995499 144898.0 73.011147 1171388.0 81.04483 114159.0 88.02179 692188.0 96.037247 132278.0 98.006203 787053.0 100.021561 83603.0 113.016739 1674632.0 114.016296 129932.0 114.024727 1971067.0 115.032501 8735214.0 116.016434 1247730.0 124.055847 779708.0 125.004097 706932.0 126.995613 356049.0 135.060287 157843.0 140.027725 1625482.0 141.011795 5530054.0 146.040115 846859.0 148.055817 2614714.0 149.039444 310306.0 152.028015 95178.0 162.070648 70791.0 163.065903 85753.0 164.027344 1687171.0 164.050644 1830403.0 165.011993 338477.0 166.043121 613841.0 166.057938 81247.0 173.051056 792501.0 174.035019 41862908.0 176.05098 141267.0 180.023224 140117.0 182.038361 794876.0 189.046814 121929.0 190.005692 603187.0 191.061478 2330881.0 192.045609 82862.0 193.030685 374293.0 194.039719 447717.0 199.063705 92734.0 201.081757 560828.0 202.090225 590961.0 203.001724 101271.0 203.060852 99042.0 203.097534 84692.0 207.033615 4360527.0 212.063065 145624.0 213.045761 393307.0 214.729401 93162.0 217.074631 99053.0 220.028107 1207192.0 221.054703 5022089.0 223.031036 110066.0 228.09375 314632.0 229.076981 949133.0 230.084457 576596.0 231.033188 365036.0 231.092346 323818.0 233.017548 1039510.0 240.0569 1503130.0 243.038925 581757.0 248.02832 584053.0 249.03598 1385088.0 250.044708 6159483.0 250.077026 695956.0 254.072281 776058.0 255.081314 1271524.0 256.086853 589713.0 258.043243 2176429.0 260.064423 876631.0 261.047272 309606.0 261.073303 908188.0 267.103821 356917.0 268.053864 2080936.0 270.049194 1683166.0 271.033813 728205.0 278.073608 1014632.0 279.079803 420721.0 282.016418 82702.0 288.059967 93644496.0 289.067749 10469895.0 289.121582 113250.0 290.03772 131538.0 295.099609 342701.0 309.058289 611950.0 310.042786 1896112.0 311.075287 379196.0 314.056732 89549.0 315.057922 793035.0 317.049286 491118.0 326.086853 431149.0 327.071564 427125.0 328.070129 96296.0 337.055115 4084397.0 354.081635 232735600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104655 PEPMASS=352.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylthio-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccc(F)c1 INCHI=InChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23) INCHIAUX=LWSTYEFXLCIYPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104655 SCANS=2221 50.00309 20794.0 53.523411 11044.0 55.33152 11715.0 57.975281 5422859.0 58.13274 10494.0 65.014214 3400141.0 65.998207 413974.0 66.009369 17754.0 79.519348 11302.0 79.781281 11146.0 89.014442 375125.0 90.009682 202691.0 94.28447 10180.0 94.988373 10519.0 111.002213 72194.0 113.018112 344140.0 126.03521 51330.0 132.020447 112206.0 137.018127 24499.0 138.01326 43027.0 138.997452 100249.0 146.041397 6318782.0 158.027039 15042.0 158.041306 159023.0 162.013428 2881090.0 181.96402 11809.0 184.026031 23020.0 185.052368 1283290.0 187.241592 10203.0 189.047836 11970.0 190.031235 24719.0 195.036835 164109.0 196.044189 135488.0 200.052582 137545.0 210.047836 175912.0 211.742233 13923.0 212.063095 13764.0 213.025146 14598.0 213.047531 23790.0 214.042679 387547.0 218.013 17528.0 219.039581 41251.0 223.049622 18411.0 224.061218 17248.0 227.063171 147704.0 229.022537 15552.0 236.063995 19853.0 237.058395 110407.0 238.041718 75470.0 241.022751 14093.0 242.018631 18574.0 243.023438 18948.0 243.04306 15826.0 244.035446 6156969.0 247.022034 13445.0 248.063904 63125.0 250.078018 66529.0 252.051178 51758.0 253.054626 55363.0 255.040588 18271.0 256.030884 108826.0 259.03537 14444.0 262.043732 20522.0 263.073486 22990.0 266.041351 12773.0 266.074249 23971.0 268.035767 223482.0 269.031189 74098.0 275.074249 295914.0 276.082031 147939.0 280.064789 179152.0 282.0513 1486659.0 286.046204 10884471.0 289.057129 22645.0 291.07016 177005.0 292.076569 21638.0 293.085266 78483.0 298.046753 21158.0 307.04425 55513.0 309.062103 3242024.0 311.040192 156538.0 312.049255 93893.0 313.045624 17369.0 318.080505 277098.0 325.056885 792973.0 334.057404 12869.0 335.041443 63434.0 352.067993 3538433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104656 PEPMASS=376.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylthio-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccc(F)c1 INCHI=InChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23) INCHIAUX=LWSTYEFXLCIYPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104656 SCANS=2222 54.0075 2200.0 86.536232 2381.0 104.304192 4316.0 139.720901 2655.0 187.097916 3412.0 208.378769 2453.0 252.032532 4670.0 331.041595 5834.0 333.058899 16498.0 358.052979 148343.0 376.063873 1728870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104657 PEPMASS=388.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylthio-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccc(F)c1 INCHI=InChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23) INCHIAUX=LWSTYEFXLCIYPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104657 SCANS=2223 53.77063 2441.0 55.177071 2147.0 57.9753 36907.0 60.805511 2126.0 62.38765 2316.0 65.014313 20839.0 72.323387 2514.0 92.40876 3311.0 104.052307 2100.0 123.826927 2238.0 127.525009 2065.0 130.316025 2690.0 136.259476 2824.0 139.345581 2812.0 146.041626 36571.0 162.013428 20292.0 185.05278 11567.0 214.04454 3352.0 215.681747 2227.0 244.036209 36512.0 286.045959 117755.0 309.06131 3353.0 325.056305 12994.0 327.985443 2262.0 352.068054 106638.0 388.051819 2656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104658 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FLAVONE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104658 SCANS=2224 51.66753 476620.0 60.311131 484663.0 63.567791 551629.0 87.576027 501497.0 99.241562 550298.0 121.02845 2480972.0 121.234711 550333.0 122.997963 509365.0 164.477905 535861.0 178.078873 809507.0 209.303848 507014.0 223.075592 546801024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104659 PEPMASS=245.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FLAVONE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104659 SCANS=2225 57.157478 3192.0 59.03899 3067.0 66.30204 3465.0 71.924599 3210.0 73.935944 3418.0 94.880119 3111.0 99.733299 3327.0 104.263451 3830.0 129.957138 3432.0 140.935303 3206.0 245.056702 140441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104660 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-ethoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C20H22N2O2/c1-3-24-19-11-7-5-9-17(19)20(23)21-13-12-15-14(2)22-18-10-6-4-8-16(15)18/h4-11,22H,3,12-13H2,1-2H3,(H,21,23) INCHIAUX=XIMRYFKXRPRILH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104660 SCANS=2226 50.620972 4025.0 53.686211 4029.0 55.018372 28125.0 65.038986 4348.0 77.038673 6622.0 79.054428 4158.0 91.054031 30242.0 93.069893 157662.0 103.054176 43343.0 105.069504 18158.0 107.048576 17251.0 119.048943 9033.0 120.020287 4852.0 121.028282 334437.0 121.064697 2978240.0 122.068588 5778.0 131.049026 387133.0 132.081284 6330.0 143.072739 59110.0 148.590408 5487.0 149.059586 6999843.0 149.530777 4862.0 150.062759 9033.0 157.088394 14889.0 157.583633 7417.0 158.096283 8324011.0 158.611526 8741.0 166.085999 289497.0 186.126877 34352.0 192.101395 108456.0 200.1922 4174.0 201.101517 4918.0 295.810699 4704.0 306.148895 9279.0 321.678925 4206.0 323.174683 5398243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104661 PEPMASS=345.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-ethoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C20H22N2O2/c1-3-24-19-11-7-5-9-17(19)20(23)21-13-12-15-14(2)22-18-10-6-4-8-16(15)18/h4-11,22H,3,12-13H2,1-2H3,(H,21,23) INCHIAUX=XIMRYFKXRPRILH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104661 SCANS=2227 55.671902 2736.0 82.85717 2796.0 92.100151 2826.0 96.675179 3017.0 103.988579 2823.0 136.219131 4058.0 182.421402 3179.0 182.741302 2996.0 195.090958 2867.0 337.215302 3266.0 339.001282 2780.0 343.505585 4118.0 345.156769 7232939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104662 PEPMASS=321.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-ethoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C20H22N2O2/c1-3-24-19-11-7-5-9-17(19)20(23)21-13-12-15-14(2)22-18-10-6-4-8-16(15)18/h4-11,22H,3,12-13H2,1-2H3,(H,21,23) INCHIAUX=XIMRYFKXRPRILH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104662 SCANS=2228 53.727661 2391.0 66.757477 3423.0 93.034439 27272.0 104.306068 3060.0 115.855476 2945.0 116.928383 11713.0 118.029556 22804.0 129.99913 3168.0 136.04039 990031.0 158.097412 14495.0 164.071747 177049.0 173.108688 3663.0 174.955856 6725.0 181.037827 19717.0 193.200531 3685.0 204.98967 11475.0 211.366623 3664.0 254.985825 44196.0 293.129669 457817.0 320.977936 91798.0 321.16095 3689588.0 324.96524 2895.0 342.990662 3059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104663 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-ethoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C20H22N2O2/c1-3-24-19-11-7-5-9-17(19)20(23)21-13-12-15-14(2)22-18-10-6-4-8-16(15)18/h4-11,22H,3,12-13H2,1-2H3,(H,21,23) INCHIAUX=XIMRYFKXRPRILH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104663 SCANS=2229 68.381126 2107.0 75.306381 2945.0 81.332291 2171.0 83.512016 2155.0 84.87957 2244.0 92.403084 2328.0 97.245338 2798.0 101.921516 2278.0 117.045677 2366.0 136.040344 38376.0 136.252472 2844.0 138.590271 2364.0 149.756287 2398.0 164.071991 5287.0 191.043304 2135.0 206.068359 149042.0 207.549423 2307.0 215.508957 2322.0 293.129913 19292.0 306.980408 4242.0 321.160706 291085.0 326.982727 3211.0 346.990112 3087.0 366.980652 97618.0 367.188568 205507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104664 PEPMASS=305.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,6-dichlorophenyl)-7-methylchromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(=O)cc(-c3c(Cl)cccc3Cl)oc2c1 INCHI=InChI=1S/C16H10Cl2O2/c1-9-5-6-10-13(19)8-15(20-14(10)7-9)16-11(17)3-2-4-12(16)18/h2-8H,1H3 INCHIAUX=YKTKLJSJQUANGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104664 SCANS=2230 56.472919 2836.0 65.039032 5587.0 73.377113 2782.0 84.959732 5757.0 90.976547 12655.0 96.7565 4504.0 104.29673 3524.0 125.015167 14843.0 137.015167 7133.0 143.025864 7569.0 153.02211 3412.0 154.353607 3554.0 162.994431 19263.0 169.004761 45694.0 170.626389 2925.0 178.077362 4734.0 178.604492 2966.0 179.085327 3227.0 187.015091 26709.0 191.084763 7177.0 201.165939 2985.0 206.071213 3553.0 212.439972 4196.0 226.054489 15286.0 240.87085 3681.0 241.041702 4430.0 242.048477 21669.0 258.881134 12854.0 269.036407 68582.0 270.044403 52451.0 304.006653 3414.0 305.012726 9809528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104665 PEPMASS=609.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,6-dichlorophenyl)-7-methylchromen-4-one CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(=O)cc(-c3c(Cl)cccc3Cl)oc2c1 INCHI=InChI=1S/C16H10Cl2O2/c1-9-5-6-10-13(19)8-15(20-14(10)7-9)16-11(17)3-2-4-12(16)18/h2-8H,1H3 INCHIAUX=YKTKLJSJQUANGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104665 SCANS=2231 90.784859 2741.0 92.676193 2708.0 110.526283 2548.0 118.771263 2619.0 136.222214 4816.0 136.23439 3402.0 144.936829 3011.0 199.54953 2690.0 225.48111 3064.0 305.012817 690795.0 654.18103 3324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104666 PEPMASS=314.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1Z)-2-(2,4-dihydroxy-6-methylphenyl)-1-azavinyl]-2-[(4-methylphenyl)amino] acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCC(O)=NN=Cc2c(C)cc(O)cc2O)cc1 INCHI=InChI=1S/C17H19N3O3/c1-11-3-5-13(6-4-11)18-10-17(23)20-19-9-15-12(2)7-14(21)8-16(15)22/h3-9,18,21-22H,10H2,1-2H3,(H,20,23)/b19-9- INCHIAUX=NCXYJHRCPJFINE-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104666 SCANS=2232 54.070518 2247.0 65.836807 2144.0 74.896271 2245.0 75.980339 2369.0 78.007294 2403.0 80.049561 16210.0 80.961449 2528.0 119.711388 2384.0 120.080711 304257.0 122.059937 3633.0 132.043976 3328.0 149.023331 10111.0 149.875687 2047.0 150.05484 62092.0 152.07016 3514.0 159.689514 2585.0 164.070404 3649.0 165.671509 2526.0 167.081329 327923.0 178.096939 2538.0 179.080719 29806.0 207.075851 12729.0 219.889603 3000.0 233.936462 2398.0 261.209839 2439.0 267.927979 4279.0 314.149139 314053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104667 PEPMASS=312.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1Z)-2-(2,4-dihydroxy-6-methylphenyl)-1-azavinyl]-2-[(4-methylphenyl)amino] acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCC(O)=NN=Cc2c(C)cc(O)cc2O)cc1 INCHI=InChI=1S/C17H19N3O3/c1-11-3-5-13(6-4-11)18-10-17(23)20-19-9-15-12(2)7-14(21)8-16(15)22/h3-9,18,21-22H,10H2,1-2H3,(H,20,23)/b19-9- INCHIAUX=NCXYJHRCPJFINE-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104667 SCANS=2233 72.632828 2518.0 80.283653 2538.0 82.029541 4196.0 82.430443 3836.0 92.413147 3815.0 93.070427 3667.0 104.050652 72076.0 104.324951 4067.0 106.029846 4309.0 106.066193 9589.0 118.697701 2679.0 120.362343 2575.0 123.045097 20032.0 123.056267 19941.0 134.061539 3849.0 135.044815 13472.0 137.060806 77128.0 147.056473 89308.0 148.04039 212695.0 149.04808 3192.0 150.055984 71268.0 155.93663 2571.0 163.087753 330133.0 163.978363 2596.0 164.07132 3563.0 165.053116 3375.0 165.067154 67421.0 174.95575 5296.0 175.958847 4804.0 188.082703 5974.0 243.233643 2530.0 254.118515 9348.0 270.124878 33670.0 283.838348 2434.0 294.12442 21023.0 312.135437 1392879.0 316.549408 3063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104668 PEPMASS=336.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1Z)-2-(2,4-dihydroxy-6-methylphenyl)-1-azavinyl]-2-[(4-methylphenyl)amino] acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCC(O)=NN=Cc2c(C)cc(O)cc2O)cc1 INCHI=InChI=1S/C17H19N3O3/c1-11-3-5-13(6-4-11)18-10-17(23)20-19-9-15-12(2)7-14(21)8-16(15)22/h3-9,18,21-22H,10H2,1-2H3,(H,20,23)/b19-9- INCHIAUX=NCXYJHRCPJFINE-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104668 SCANS=2234 50.790581 3247.0 79.233948 2308.0 93.121964 2839.0 104.314522 2704.0 158.015808 2893.0 159.040573 2855.0 174.63118 2580.0 208.096939 3577.0 262.233551 2412.0 281.601196 2635.0 336.131256 2178453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104669 PEPMASS=348.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1Z)-2-(2,4-dihydroxy-6-methylphenyl)-1-azavinyl]-2-[(4-methylphenyl)amino] acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCC(O)=NN=Cc2c(C)cc(O)cc2O)cc1 INCHI=InChI=1S/C17H19N3O3/c1-11-3-5-13(6-4-11)18-10-17(23)20-19-9-15-12(2)7-14(21)8-16(15)22/h3-9,18,21-22H,10H2,1-2H3,(H,20,23)/b19-9- INCHIAUX=NCXYJHRCPJFINE-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104669 SCANS=2235 55.179111 2378.0 76.134407 2164.0 78.402779 2296.0 92.40905 3352.0 104.050461 10881.0 118.696777 2658.0 123.045662 3957.0 123.056053 4921.0 137.060699 11779.0 147.056381 20407.0 148.040573 35273.0 150.05632 17266.0 163.087418 43665.0 164.144958 2198.0 165.067352 10617.0 210.052673 9207.0 226.005524 2294.0 245.573517 2173.0 312.135437 552139.0 348.09845 3263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104670 PEPMASS=358.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2c(C)cccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO4/c1-6-24-17-12-16(13-18(25-7-2)20(17)26-8-3)21(23)22-19-14(4)10-9-11-15(19)5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=FSROKYVOELAUIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104670 SCANS=2236 54.794849 2694.0 58.163761 2828.0 71.579483 3029.0 79.054359 2922.0 79.943428 2992.0 81.033691 25962.0 81.070137 4123.0 91.054298 19365.0 105.069878 71806.0 107.70417 3547.0 109.028427 457845.0 109.064774 48949.0 119.049294 26974.0 120.056931 12913.0 120.080856 61214.0 123.080658 26011.0 126.030403 3173.0 127.03894 419771.0 133.076004 17986.0 135.044052 3918.0 137.059692 267814.0 148.075592 245819.0 153.018356 19709.0 154.062515 12203.0 155.07016 572994.0 165.090912 7295.0 181.049225 76909.0 182.093811 41637.0 183.101517 798117.0 209.080673 585903.0 210.311295 3519.0 211.132675 208855.0 237.111893 572778.0 314.138885 17508.0 347.49588 3216.0 358.200775 4475597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104671 PEPMASS=380.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2c(C)cccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO4/c1-6-24-17-12-16(13-18(25-7-2)20(17)26-8-3)21(23)22-19-14(4)10-9-11-15(19)5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=FSROKYVOELAUIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104671 SCANS=2237 70.833817 2589.0 74.741074 2801.0 86.469337 2903.0 90.97654 3068.0 92.379341 3090.0 107.966957 3263.0 168.045334 2626.0 313.24231 3311.0 380.18277 3758115.0 398.192413 18666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104672 PEPMASS=392.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2c(C)cccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO4/c1-6-24-17-12-16(13-18(25-7-2)20(17)26-8-3)21(23)22-19-14(4)10-9-11-15(19)5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=FSROKYVOELAUIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104672 SCANS=2238 53.987801 1902.0 59.528931 1915.0 65.378464 2093.0 73.954628 2555.0 79.093384 2100.0 79.850166 2640.0 82.124924 2316.0 92.38047 2197.0 104.167183 3078.0 116.577011 2588.0 118.656258 2737.0 305.986969 3210.0 371.978485 3129.0 391.983246 10385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104673 PEPMASS=356.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2c(C)cccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO4/c1-6-24-17-12-16(13-18(25-7-2)20(17)26-8-3)21(23)22-19-14(4)10-9-11-15(19)5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=FSROKYVOELAUIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104673 SCANS=2239 50.385609 2276.0 54.33802 2518.0 67.722321 2258.0 68.707626 2305.0 73.955818 3533.0 75.66172 2473.0 84.990593 5984.0 101.559013 2641.0 101.566833 2529.0 104.290962 2964.0 111.918671 2767.0 123.00914 3052.0 125.432793 2618.0 130.074158 2396.0 146.061371 3283.0 151.040283 13462.0 153.054993 3596.0 156.692032 2598.0 167.036072 3951.0 169.002319 2399.0 169.050674 12674.0 181.087463 17591.0 199.614151 2459.0 201.105881 2501.0 209.184174 10361.0 252.065994 4773.0 254.082474 17701.0 269.069794 49311.0 270.0802 7219.0 270.112976 16410.0 280.098602 12841.0 282.116852 2890.0 283.08432 6086.0 298.108673 373369.0 299.15329 5225.0 312.123779 39069.0 326.139679 4120.0 327.14798 106845.0 338.176453 4375.0 355.984863 17119.0 356.187195 1450036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104674 PEPMASS=312.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-13-6-5-12(9-14(13)20)19-17(21)11-4-7-15(22-2)16(8-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=DNAGZYFBNQKKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104674 SCANS=2240 75.987282 7809.0 97.30648 4916.0 121.028473 6113.0 124.051689 19522.0 133.076096 17892.0 139.075882 8542.0 146.072708 9407.0 147.078918 197589.0 148.086929 29122.0 149.070633 387637.0 151.03833 58632.0 165.054169 616552.0 172.773911 5370.0 174.065979 217970.0 253.741196 6564.0 254.092026 25675.0 267.099365 19176.0 268.1073 1050918.0 280.1073 30091.0 282.086243 313241.0 283.093506 41141.0 288.925995 19329.0 294.089142 6531.0 296.102142 5717676.0 297.109863 903916.0 310.677094 6143.0 310.716461 14722.0 312.13327 31426582.0 313.559479 18949.0 313.598938 7421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104675 PEPMASS=334.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-13-6-5-12(9-14(13)20)19-17(21)11-4-7-15(22-2)16(8-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=DNAGZYFBNQKKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104675 SCANS=2241 60.736111 2311.0 66.735443 2374.0 104.274979 2213.0 106.550728 2624.0 125.394997 2325.0 136.197433 2825.0 215.416718 3115.0 305.161865 3384.0 334.115448 1078801.0 334.478271 3977.0 352.126068 16175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104676 PEPMASS=310.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-13-6-5-12(9-14(13)20)19-17(21)11-4-7-15(22-2)16(8-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=DNAGZYFBNQKKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104676 SCANS=2242 59.217171 2507.0 62.112831 2906.0 67.018723 4415.0 92.377121 4529.0 105.021912 14975.0 107.014053 11688.0 123.008926 11495.0 137.023743 4469.0 138.032669 3967.0 139.627167 2804.0 146.071991 22678.0 172.051407 11706.0 174.190079 2788.0 179.967712 2963.0 208.087006 2699.0 209.313583 4083.0 209.332687 3279.0 235.075775 3651.0 236.083954 3540.0 244.820984 2458.0 264.079346 4416.0 266.093842 29035.0 279.064758 48936.0 280.072937 424485.0 294.088623 394499.0 295.096191 245636.0 310.119995 2907587.0 321.861206 3134.0 325.399933 2824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104677 PEPMASS=356.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-13-6-5-12(9-14(13)20)19-17(21)11-4-7-15(22-2)16(8-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=DNAGZYFBNQKKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104677 SCANS=2243 50.759022 2409.0 53.048721 2205.0 77.431473 2083.0 92.383667 2821.0 100.267052 2393.0 104.291969 3076.0 112.691292 2313.0 114.136192 2247.0 118.661346 2308.0 123.04557 2268.0 136.217453 2999.0 150.933746 2423.0 154.983978 2312.0 246.728134 2688.0 280.072784 23909.0 294.08905 32399.0 295.096497 24197.0 310.120026 287966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104678 PEPMASS=316.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2ccccc2OC)cc1OCC INCHI=InChI=1S/C18H21NO4/c1-4-22-16-11-10-13(12-17(16)23-5-2)18(20)19-14-8-6-7-9-15(14)21-3/h6-12H,4-5H2,1-3H3,(H,19,20) INCHIAUX=JWFHAILNLSSNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104678 SCANS=2244 66.741707 2574.0 83.165863 2833.0 104.281013 3166.0 109.028229 3663.0 111.044144 6396.0 121.064842 3922.0 137.023178 367859.0 139.075043 17743.0 139.111771 3136.0 150.055435 4498.0 165.054413 1502321.0 167.106415 7260.0 192.393311 3826.0 193.085632 6043217.0 220.604599 3100.0 253.934372 2962.0 258.35434 3151.0 298.142029 6693.0 300.473236 3233.0 316.153381 829839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104679 PEPMASS=338.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2ccccc2OC)cc1OCC INCHI=InChI=1S/C18H21NO4/c1-4-22-16-11-10-13(12-17(16)23-5-2)18(20)19-14-8-6-7-9-15(14)21-3/h6-12H,4-5H2,1-3H3,(H,19,20) INCHIAUX=JWFHAILNLSSNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104679 SCANS=2245 50.073471 2279.0 54.35302 2394.0 65.22657 2183.0 65.308983 2075.0 77.336258 2240.0 125.509987 2640.0 136.202927 2871.0 223.903229 2845.0 232.582703 2256.0 259.320312 2950.0 338.135468 1319767.0 356.146454 3252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104680 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(2-methyl(4-quinolyl))methyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2cc(C)nc3ccccc23)cc1OC INCHI=InChI=1S/C20H20N2O3/c1-13-10-15(16-6-4-5-7-17(16)22-13)12-21-20(23)14-8-9-18(24-2)19(11-14)25-3/h4-11H,12H2,1-3H3,(H,21,23) INCHIAUX=YHEPCXKBZQIQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104680 SCANS=2246 57.132038 13398.0 57.134892 8809.0 59.065479 6309.0 67.078903 6127.0 68.997498 6391.0 79.018333 9710.0 79.054413 30326.0 94.041603 9270.0 95.01313 7788.0 97.028473 7885.0 105.033852 6312.0 109.028183 13938.0 109.064758 7561.0 111.008057 8730.0 115.054047 7408.0 121.028351 7279.0 122.036293 45377.0 124.051537 5832.0 126.031151 29367.0 129.069885 14087.0 139.074875 11139.0 144.08078 426977.0 150.031982 7917.0 151.03952 13741.0 155.070084 50201.0 156.080734 756489.0 157.076035 15436.0 157.088394 344743.0 165.054565 13998441.0 166.048203 10503.0 166.087936 7715.0 171.091537 456379.0 172.099289 900866.0 173.10817 48755.0 174.091461 112923.0 199.087006 77312.0 292.122925 28539.0 293.128357 335396.0 305.132019 14697.0 307.1091 69730.0 319.14389 11575.0 320.129761 11785.0 321.122864 1914727.0 322.130737 354285.0 322.173126 12483.0 335.138977 11483.0 335.557465 12812.0 337.154144 41805916.0 338.763306 11307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104681 PEPMASS=381.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(2-methyl(4-quinolyl))methyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2cc(C)nc3ccccc23)cc1OC INCHI=InChI=1S/C20H20N2O3/c1-13-10-15(16-6-4-5-7-17(16)22-13)12-21-20(23)14-8-9-18(24-2)19(11-14)25-3/h4-11H,12H2,1-3H3,(H,21,23) INCHIAUX=YHEPCXKBZQIQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104681 SCANS=2247 82.411469 2457.0 92.39138 2269.0 116.964401 2051.0 123.008621 19827.0 136.226471 3102.0 140.509293 2142.0 164.659866 2416.0 174.019775 2571.0 197.071777 5048.0 209.111557 5534.0 335.140289 152961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104682 PEPMASS=359.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(2-methyl(4-quinolyl))methyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2cc(C)nc3ccccc23)cc1OC INCHI=InChI=1S/C20H20N2O3/c1-13-10-15(16-6-4-5-7-17(16)22-13)12-21-20(23)14-8-9-18(24-2)19(11-14)25-3/h4-11H,12H2,1-3H3,(H,21,23) INCHIAUX=YHEPCXKBZQIQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104682 SCANS=2248 53.658272 2299.0 64.120857 2727.0 89.591904 2211.0 95.713692 2275.0 335.848541 2824.0 359.136169 1123337.0 377.147583 9743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104683 PEPMASS=371.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(2-methyl(4-quinolyl))methyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2cc(C)nc3ccccc23)cc1OC INCHI=InChI=1S/C20H20N2O3/c1-13-10-15(16-6-4-5-7-17(16)22-13)12-21-20(23)14-8-9-18(24-2)19(11-14)25-3/h4-11H,12H2,1-3H3,(H,21,23) INCHIAUX=YHEPCXKBZQIQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104683 SCANS=2249 50.59494 2182.0 64.528687 2257.0 66.261993 2318.0 72.51236 2292.0 82.408768 2563.0 110.860023 3087.0 118.66922 2922.0 125.429192 2558.0 128.420502 2124.0 149.895584 2593.0 242.985611 5008.0 277.966156 2634.0 362.772552 2417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104684 PEPMASS=381.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 15-acetyl-5,15-diazahexacyclo[14.2.2.1<1,5>.0<8,16>.0<8,21>.0<9,14>]hen icosa-9,11,13-triene-17-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCCN4CCC5(c6ccccc6N(C(C)=O)C15CC2)C43 INCHI=InChI=1S/C23H28N2O3/c1-15(26)25-18-7-4-3-6-16(18)22-11-13-24-12-5-8-21(20(22)24)9-10-23(22,25)17(14-21)19(27)28-2/h3-4,6-7,17,20H,5,8-14H2,1-2H3 INCHIAUX=GWYVXPNMQFBXRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104684 SCANS=2250 58.065449 156439.0 70.064842 28209.0 87.04438 58495.0 92.371902 45026.0 95.293793 135508.0 96.080833 161719.0 104.281418 32825.0 110.096283 58451.0 122.096069 29497.0 124.112053 466179.0 130.064957 48262.0 136.112122 37138.0 156.080444 65541.0 162.091263 67364.0 185.374786 29718.0 194.095047 41150.0 196.111298 49716.0 197.106705 331270.0 198.092026 42592.0 208.112259 66893.0 220.112228 38285.0 222.128204 116733.0 224.130951 154743.0 225.138199 2594588.0 234.129242 37564.0 236.111832 29238.0 236.143982 136371.0 239.120026 191100.0 251.153778 100427.0 253.168152 251410.0 262.121002 44224.0 262.155701 38486.0 264.136353 56917.0 267.14856 872230.0 268.131165 54365.0 279.1492 175355.0 279.185577 418302.0 290.149963 29950.0 293.163635 66804.0 301.86969 36778.0 307.179962 1491703.0 311.176636 476859.0 321.157715 185987.0 321.197083 347164.0 322.203003 49200.0 338.199463 134960.0 339.206146 1030820.0 349.18985 1967997.0 353.187225 114115.0 380.204315 31965.0 381.216492 222130080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104685 PEPMASS=380.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 15-acetyl-5,15-diazahexacyclo[14.2.2.1<1,5>.0<8,16>.0<8,21>.0<9,14>]hen icosa-9,11,13-triene-17-carboxylate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCCN4CCC5(c6ccccc6N(C(C)=O)C15CC2)C43 INCHI=InChI=1S/C23H28N2O3/c1-15(26)25-18-7-4-3-6-16(18)22-11-13-24-12-5-8-21(20(22)24)9-10-23(22,25)17(14-21)19(27)28-2/h3-4,6-7,17,20H,5,8-14H2,1-2H3 INCHIAUX=GWYVXPNMQFBXRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104685 SCANS=2251 65.087334 2957.0 66.740196 3243.0 72.532791 2727.0 74.7146 2564.0 252.157578 3617.0 262.867004 3480.0 277.170044 3773.0 278.172272 14171.0 289.140167 3280.0 294.16806 11853.0 305.163544 18158.0 306.16745 139178.0 320.183136 16198.0 338.196777 19647.0 347.174988 39445.0 348.17807 1002243.0 380.204254 3399322.0 381.216217 58948.0 505.295532 3471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104686 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piperine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104686 SCANS=2252 55.614941 3265.0 67.857597 3557.0 69.070236 202481.0 70.065437 5179.0 79.054153 3339.0 84.080948 210094.0 86.096588 157623.0 112.075623 395637.0 114.091003 5985.0 115.054062 163769.0 117.069473 15098.0 124.799377 3904.0 134.096054 19566.0 135.043945 1044939.0 138.091324 6313.0 143.049103 307030.0 145.064484 7981.0 150.091797 40033.0 151.099136 88046.0 159.04393 87808.0 161.05986 21927.0 171.043777 362301.0 173.059601 278477.0 175.07399 4257.0 185.095871 25294.0 189.054504 7347.0 201.054398 6241959.0 203.069229 15134.0 209.951004 6392.0 215.107498 31376.0 218.116531 6082.0 224.519409 4946.0 258.146637 8070.0 286.14328 10218118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104687 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piperine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104687 SCANS=2253 56.11739 3039.0 56.40546 2875.0 63.711861 3158.0 69.070236 131626.0 70.065498 3074.0 84.080994 129863.0 86.096657 101057.0 104.265877 3496.0 112.075623 255338.0 114.091568 5922.0 115.053963 95113.0 117.069977 7773.0 118.629982 4096.0 134.096405 12729.0 135.043961 650642.0 143.049118 168954.0 143.061798 5416.0 145.064529 5399.0 150.091324 19500.0 151.099121 64048.0 157.935608 3612.0 159.044144 50851.0 161.059799 12100.0 171.043884 215765.0 173.059662 172476.0 185.095718 16598.0 189.054947 5116.0 201.054489 3806145.0 203.069824 6307.0 213.111893 4237.0 215.106125 18698.0 258.147491 6386.0 261.54776 3625.0 262.929016 44239.0 280.938843 19498.0 286.143433 6700385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104688 PEPMASS=308.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piperine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104688 SCANS=2254 56.220089 2673.0 60.80439 3428.0 67.775772 2719.0 92.366318 2977.0 306.725372 5664.0 308.125122 7769816.0 309.533417 6812.0 326.136017 109365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104689 PEPMASS=308.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piperine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104689 SCANS=2255 57.607349 3044.0 65.281013 2532.0 66.203461 3341.0 284.980103 3542.0 285.479492 14539.0 294.489471 3305.0 308.125214 4444179.0 326.135895 64462.0 349.151001 46443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104690 PEPMASS=399.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,5-dimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}ethyl) acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)c1 INCHI=InChI=1S/C22H26N2O5/c1-15(25)23-9-11-29-20-8-4-6-16-7-5-10-24(21(16)20)22(26)17-12-18(27-2)14-19(13-17)28-3/h4,6,8,12-14H,5,7,9-11H2,1-3H3,(H,23,25) INCHIAUX=MUPCHCGPVBPYFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104690 SCANS=2256 62.268501 3321.0 79.054382 4109.0 86.060257 5259420.0 109.064537 13494.0 122.036186 46069.0 125.059799 6994.0 131.899445 3583.0 137.060135 19796.0 148.075714 118773.0 155.058517 5077.0 155.07016 335860.0 165.054596 2510134.0 176.106934 1417686.0 178.085892 3832.0 208.096832 60952.0 212.068146 4359.0 217.133347 206779.0 217.157013 6765.0 233.129364 3889.0 314.138031 1300705.0 357.180786 34245.0 366.044342 4488.0 371.247498 3781.0 381.180908 8210.0 399.190948 1360948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104691 PEPMASS=421.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,5-dimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}ethyl) acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)c1 INCHI=InChI=1S/C22H26N2O5/c1-15(25)23-9-11-29-20-8-4-6-16-7-5-10-24(21(16)20)22(26)17-12-18(27-2)14-19(13-17)28-3/h4,6,8,12-14H,5,7,9-11H2,1-3H3,(H,23,25) INCHIAUX=MUPCHCGPVBPYFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104691 SCANS=2257 50.387829 3072.0 54.22253 2902.0 61.270378 2813.0 66.737053 5087.0 86.060349 40721.0 93.919197 3784.0 104.278816 3359.0 108.970863 3348.0 140.762573 3199.0 170.057465 107512.0 171.065308 3864.0 189.797607 3190.0 198.052673 7309.0 256.117371 27008.0 296.127472 126557.0 322.146088 3809.0 335.112061 62132.0 336.1203 222054.0 381.181183 15796.0 383.733185 3326.0 403.162964 5351.0 418.94809 6192.0 421.172729 8740447.0 423.412445 10342.0 423.472321 4359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104692 PEPMASS=389.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}(1-methylpyrazol-5-yl)carboxa mide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1ccnn1C INCHI=InChI=1S/C23H24N4O2/c1-16-19(10-12-24-23(28)22-11-13-25-27(22)2)20-14-18(8-9-21(20)26-16)29-15-17-6-4-3-5-7-17/h3-9,11,13-14,26H,10,12,15H2,1-2H3,(H,24,28) INCHIAUX=VVHKAOSBXNEURJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104692 SCANS=2258 65.038963 198594.0 81.584373 22063.0 83.060654 346347.0 91.054359 18377388.0 95.060883 26238.0 103.054382 79587.0 109.031891 44014.0 109.039551 649834.0 117.069794 2596830.0 122.059914 28491.0 123.05452 25773.0 126.065483 34917.0 132.080841 39600.0 138.065979 49674.0 145.06456 82537.0 145.088593 102123.0 146.059708 72805.0 146.095978 46745.0 148.075546 308751.0 150.066132 114733.0 152.081711 1818278.0 154.065369 26887.0 159.067627 121306.0 160.075546 3250117.0 162.090927 47033.0 170.060745 27862.0 172.075439 1070545.0 173.083374 6884159.0 173.107224 1245142.0 174.091232 8166269.0 181.075165 36697.0 182.059555 189139.0 182.41153 24968.0 184.062897 232067.0 186.091156 1839482.0 199.086533 958876.0 216.112045 29017.0 217.096878 401729.0 234.089569 44761.0 236.142532 214890.0 238.121414 178905.0 242.127991 115334.0 248.107422 45163.0 249.114151 248871.0 250.124039 47549.0 251.125595 115243.0 252.138123 49518.0 264.13797 47450296.0 265.252441 29599.0 268.107178 26462.0 280.106049 27404.0 290.11853 24847.0 297.133423 324724.0 298.141785 282495.0 307.143158 214911.0 311.149719 587184.0 323.058807 21789.0 354.160675 47235.0 360.169006 31790.0 361.205353 26166.0 368.996185 24189.0 371.186798 154903.0 372.170319 486366.0 389.196533 45093788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104693 PEPMASS=411.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}(1-methylpyrazol-5-yl)carboxa mide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1ccnn1C INCHI=InChI=1S/C23H24N4O2/c1-16-19(10-12-24-23(28)22-11-13-25-27(22)2)20-14-18(8-9-21(20)26-16)29-15-17-6-4-3-5-7-17/h3-9,11,13-14,26H,10,12,15H2,1-2H3,(H,24,28) INCHIAUX=VVHKAOSBXNEURJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104693 SCANS=2259 55.183239 4664.0 60.49131 5126.0 66.858833 5109.0 102.091789 4805.0 118.920998 4951.0 136.267517 6747.0 160.047897 28633.0 176.443268 4777.0 182.057465 115660.0 185.481384 8746.0 211.084442 6802.0 319.117462 8080.0 320.123962 5234392.0 361.150513 20386.0 411.178619 18724348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104694 PEPMASS=387.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}(1-methylpyrazol-5-yl)carboxa mide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1ccnn1C INCHI=InChI=1S/C23H24N4O2/c1-16-19(10-12-24-23(28)22-11-13-25-27(22)2)20-14-18(8-9-21(20)26-16)29-15-17-6-4-3-5-7-17/h3-9,11,13-14,26H,10,12,15H2,1-2H3,(H,24,28) INCHIAUX=VVHKAOSBXNEURJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104694 SCANS=2260 72.87001 3083.0 104.350014 3619.0 112.985413 3420.0 124.051483 42914.0 125.827682 2873.0 137.058975 4274.0 144.045563 14049.0 145.05307 18537.0 150.067917 2942.0 158.061234 313622.0 159.069031 36684.0 160.040237 3503.0 161.048279 14586.0 162.056625 4586.0 169.049377 183750.0 171.069214 6582.0 173.048355 58459.0 174.056702 6203.0 184.712646 2765.0 188.035538 24850.0 190.051392 4281.0 191.058823 18761.0 210.349533 6059.0 254.986496 6487.0 262.125092 21890.0 282.981506 3443.0 296.128052 3218950.0 320.976624 6745.0 342.979584 6002.0 366.979004 28995.0 386.981201 66045.0 387.182861 1142357.0 403.383911 2960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104695 PEPMASS=433.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}(1-methylpyrazol-5-yl)carboxa mide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1ccnn1C INCHI=InChI=1S/C23H24N4O2/c1-16-19(10-12-24-23(28)22-11-13-25-27(22)2)20-14-18(8-9-21(20)26-16)29-15-17-6-4-3-5-7-17/h3-9,11,13-14,26H,10,12,15H2,1-2H3,(H,24,28) INCHIAUX=VVHKAOSBXNEURJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104695 SCANS=2261 51.871971 2371.0 64.244339 2367.0 82.450577 3261.0 85.851097 2492.0 88.3507 2936.0 121.033318 2501.0 124.051353 5761.0 135.467514 2809.0 136.088882 2631.0 158.06073 37321.0 161.81134 2600.0 169.048981 29533.0 173.047531 3720.0 189.707016 2487.0 210.623367 10048.0 235.737701 2873.0 261.249451 3232.0 261.294708 2685.0 262.124939 2917.0 296.127808 305402.0 328.984406 9471.0 348.988037 4986.0 387.18277 455024.0 392.976959 3945.0 412.986542 3550.0 432.988434 34052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104696 PEPMASS=195.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methoxy-4-propoxybenzaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C=O)cc1OC INCHI=InChI=1S/C11H14O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7-8H,3,6H2,1-2H3 INCHIAUX=YUWQIFGCZPFOAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104696 SCANS=2262 65.038887 37853.0 71.95211 5870.0 73.944557 2730.0 82.390701 2853.0 84.959473 2716.0 93.033623 306352.0 97.064667 3418.0 104.274193 3851.0 105.43483 2952.0 107.049507 3100.0 110.036171 32095.0 111.044022 354169.0 112.966583 18481.0 112.978783 4112.0 125.0597 1370574.0 130.977844 3789.0 130.989136 3200.0 134.059967 27340.0 136.193436 2717.0 138.065277 3228.0 153.05455 1852001.0 166.995667 10740.0 167.106812 19615.0 185.005676 5815.0 194.990158 6218.0 195.101761 478856.0 213.003128 2859.0 219.508148 2621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104697 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-13-3-2-4-14-16(13)12(18)9-15(20-14)10-5-7-11(17)8-6-10/h2-9,17H,1H3 INCHIAUX=SOXQLRMCWAKIPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104697 SCANS=2263 73.267014 2896.0 73.955856 3720.0 74.697441 4096.0 77.667053 3412.0 108.022507 3373.0 118.042458 3942.0 136.217972 3495.0 145.028275 5628.0 151.038864 15283.0 160.922043 3732.0 215.204987 4208.0 226.060867 13726.0 253.049347 35564.0 254.057022 2705531.0 267.94397 15955.0 268.072968 13585.0 269.080414 14921193.0 270.225067 18488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104698 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-13-3-2-4-14-16(13)12(18)9-15(20-14)10-5-7-11(17)8-6-10/h2-9,17H,1H3 INCHIAUX=SOXQLRMCWAKIPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104698 SCANS=2264 50.053619 2335.0 55.671219 2597.0 61.905441 2980.0 66.892509 2358.0 69.330902 2644.0 73.965378 2800.0 77.009911 2824.0 82.385094 2667.0 85.568283 2554.0 86.345261 2609.0 92.391441 3185.0 92.399323 2716.0 104.308502 2869.0 117.034668 395475.0 121.486938 2754.0 133.611679 3004.0 135.009201 20383.0 136.225235 3168.0 146.409119 2729.0 147.045288 51845.0 152.589096 2820.0 153.125076 2643.0 185.431442 3368.0 220.675049 3248.0 221.062424 3061.0 223.039169 5044.0 224.048019 6975.0 249.057281 4280.0 251.035263 864612.0 252.043076 906672.0 267.066589 4788505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104699 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-13-3-2-4-14-16(13)12(18)9-15(20-14)10-5-7-11(17)8-6-10/h2-9,17H,1H3 INCHIAUX=SOXQLRMCWAKIPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104699 SCANS=2265 54.011219 2463.0 82.402229 3126.0 91.004898 2677.0 92.38131 3304.0 118.656441 2794.0 141.442322 2867.0 149.131226 2824.0 152.708267 3132.0 162.470627 2835.0 210.504013 5101.0 220.659973 3056.0 224.933289 3318.0 263.081421 5768.0 276.037903 28347.0 291.062225 6415830.0 309.073181 43826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104700 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-13-3-2-4-14-16(13)12(18)9-15(20-14)10-5-7-11(17)8-6-10/h2-9,17H,1H3 INCHIAUX=SOXQLRMCWAKIPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104700 SCANS=2266 73.963493 3234.0 79.535522 2431.0 81.400284 2554.0 104.3032 3219.0 136.229919 3213.0 153.880676 2520.0 243.374207 2398.0 262.928802 2547.0 267.06778 5611.0 417.218781 2751.0 466.818329 2872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104701 PEPMASS=283.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-ethoxyphenyl)methylene]benzo[b]thiophen-3-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=C1Sc2ccccc2C1=O INCHI=InChI=1S/C17H14O2S/c1-2-19-14-9-5-3-7-12(14)11-16-17(18)13-8-4-6-10-15(13)20-16/h3-11H,2H2,1H3/b16-11+ INCHIAUX=ZEQBDTYXHOFFAL-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104701 SCANS=2267 52.946941 2994.0 53.039139 5880.0 53.152771 2855.0 58.03722 2908.0 58.995468 3260.0 60.1376 3345.0 69.070427 4744.0 75.30423 3091.0 79.054626 47542.0 82.390099 3193.0 83.085876 3309.0 84.959717 4362.0 91.054626 26920.0 95.086273 2995.0 103.054367 13504.0 104.276978 3214.0 105.069992 65681.0 107.04921 2178342.0 109.011276 3096.0 115.054199 4792.0 118.041313 5847.0 118.641373 3876.0 119.049393 44037.0 119.085533 19435.0 121.028641 38702.0 121.064743 43332.0 123.025436 3156.0 128.062485 6996.0 131.049149 6377.0 133.06485 125709.0 134.018677 11848.0 135.026077 11925.0 135.044022 50328.0 137.005569 108077.0 145.064926 14567.0 145.98912 3447.0 147.026306 7098.0 147.08049 323782.0 149.005447 12135.0 149.042068 152805.0 149.059738 355748.0 157.064606 5672.0 161.041992 273202.0 163.021271 28501.0 165.03688 185341.0 165.053268 3657.0 171.02449 3487.0 174.067642 12515.0 177.036957 2567075.0 189.036926 79939.0 190.044754 52973.0 194.07309 3368.0 209.042145 6214.0 222.049805 4433.0 222.103882 4477.0 227.052505 72182.0 230.030869 5582.0 231.898453 6999.0 232.088165 13097.0 237.036453 15953.0 237.072876 16833.0 239.051575 6549.0 241.883774 12146.0 247.058762 3228.0 250.044693 61519.0 250.09848 49096.0 255.047043 91049.0 255.082718 16747.0 259.893982 12333.0 265.068115 146197.0 265.253448 3986.0 283.078369 1644431.0 283.229645 29356.0 283.262756 28118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104702 PEPMASS=305.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-ethoxyphenyl)methylene]benzo[b]thiophen-3-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=C1Sc2ccccc2C1=O INCHI=InChI=1S/C17H14O2S/c1-2-19-14-9-5-3-7-12(14)11-16-17(18)13-8-4-6-10-15(13)20-16/h3-11H,2H2,1H3/b16-11+ INCHIAUX=ZEQBDTYXHOFFAL-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104702 SCANS=2268 52.11985 2330.0 65.743202 2275.0 66.859528 2179.0 68.86615 2488.0 74.020042 2402.0 90.976753 10051.0 92.374817 2557.0 94.693321 2290.0 104.283096 2282.0 105.199371 2294.0 118.650101 2964.0 164.5616 2556.0 164.612518 2622.0 237.036301 3346.0 240.868988 2641.0 277.029968 21337.0 305.060364 1145919.0 305.15451 69801.0 305.208862 16113.0 305.244019 151600.0 305.305542 10667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104703 PEPMASS=325.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-ethoxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C20H20O4/c1-5-23-17-7-6-14(10-19(17)22-4)18-11-16(21)15-9-12(2)8-13(3)20(15)24-18/h6-11H,5H2,1-4H3 INCHIAUX=VZHYCZQYZCBGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104703 SCANS=2269 81.099068 51738.0 103.001373 52973.0 107.449806 56325.0 136.208023 67811.0 149.059402 78607.0 174.067291 114141.0 237.090744 61319.0 253.086487 67214.0 254.094086 711258.0 265.087067 236455.0 266.094757 96983.0 267.101135 2024610.0 269.117157 749301.0 279.10202 73760.0 280.10907 274436.0 281.080017 745123.0 282.088074 15921968.0 293.081512 90749.0 293.115845 62325.0 295.095825 18483958.0 296.104187 1700428.0 297.11145 38978080.0 309.110992 540148.0 310.118622 761388.0 324.135101 127081.0 325.142639 236312400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104704 PEPMASS=323.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-ethoxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C20H20O4/c1-5-23-17-7-6-14(10-19(17)22-4)18-11-16(21)15-9-12(2)8-13(3)20(15)24-18/h6-11H,5H2,1-4H3 INCHIAUX=VZHYCZQYZCBGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104704 SCANS=2270 52.740921 2739.0 56.216808 2421.0 60.208061 2488.0 96.985039 2359.0 104.282402 2883.0 107.013779 11042.0 109.065521 3565.0 128.812012 2788.0 133.06601 17977.0 135.008835 12173.0 136.016434 5634.0 145.066162 2671.0 151.077118 17367.0 161.024536 4062.0 164.011505 19445.0 169.066406 3410.0 171.044937 15286.0 174.956558 4952.0 175.076141 12820.0 176.011032 8823.0 189.019226 3799.0 191.071121 2575.0 211.221176 3324.0 218.970612 3017.0 219.066254 51942.0 237.128036 5945.0 240.07901 3053.0 245.081528 3979.0 254.635345 2489.0 254.906204 17028.0 255.139771 3259.0 267.068176 5631.0 268.075317 5015.0 279.139252 23329.0 280.074341 3467.0 281.118652 36610.0 295.133789 12839.0 323.128845 1603196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104705 PEPMASS=325.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-ethoxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C20H20O4/c1-5-23-17-7-6-14(10-19(17)22-4)18-11-16(21)15-9-12(2)8-13(3)20(15)24-18/h6-11H,5H2,1-4H3 INCHIAUX=VZHYCZQYZCBGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104705 SCANS=2271 55.0186 23506.0 60.767738 3330.0 65.038849 4143.0 68.997681 9191.0 80.34774 3867.0 91.054497 1505657.0 103.054367 24921.0 105.033607 15216.0 105.07019 31798.0 123.008057 14951.0 124.857826 3622.0 131.049316 330038.0 137.023514 6444.0 141.018311 64087.0 153.069916 5812.0 155.035309 5716.0 155.049225 4544.0 155.086044 5044.0 157.965057 4811.0 163.039154 8307.0 165.018463 2320397.0 167.086121 21629.0 173.059647 5860.0 181.064957 38663.0 183.028992 1143541.0 185.059769 4826.0 191.034042 28472.0 195.081329 41490.0 195.098816 4119.0 197.05986 21033.0 205.065994 5229.0 208.965988 16744.0 209.060013 89266.0 213.091141 24747.0 221.080841 86426.0 223.075058 84590.0 227.070587 160054.0 233.058884 8753.0 241.085831 28491.0 251.070282 194478.0 257.07962 5059.0 269.080811 6032258.0 285.128326 4382.0 310.115631 8876.0 325.14325 10695979.0 326.678558 6301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104706 PEPMASS=347.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-ethoxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C20H20O4/c1-5-23-17-7-6-14(10-19(17)22-4)18-11-16(21)15-9-12(2)8-13(3)20(15)24-18/h6-11H,5H2,1-4H3 INCHIAUX=VZHYCZQYZCBGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104706 SCANS=2272 54.827042 2100.0 69.741188 2366.0 73.952957 3354.0 80.947884 5224.0 87.652107 2687.0 116.626541 2482.0 266.624359 2358.0 326.215942 2612.0 347.124725 472834.0 347.218323 51375.0 365.134308 16452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104707 PEPMASS=325.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1C(O)=NCCc1c(C)[nH]c2c(C)ccc(F)c12 INCHI=InChI=1S/C20H21FN2O/c1-12-6-4-5-7-15(12)20(24)22-11-10-16-14(3)23-19-13(2)8-9-17(21)18(16)19/h4-9,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=KLKVIRYNRVVEGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104707 SCANS=2273 58.536381 3375.0 63.38929 3346.0 63.70211 2961.0 64.228889 3257.0 65.038887 27369.0 67.054619 5993.0 73.958183 5183.0 78.717163 3668.0 84.391861 3503.0 89.411201 4136.0 91.054321 239402.0 91.060883 7723.0 92.385628 4417.0 93.403481 3274.0 95.220093 3400.0 104.291191 3699.0 106.041367 43470.0 107.048813 5863.0 109.064949 57293.0 118.713966 3349.0 119.049103 7278179.0 124.051407 31912.0 131.118515 4015.0 136.075348 55314.0 162.091156 355017.0 164.086853 21042.0 164.104538 3320.0 174.073502 5898.0 175.078873 79321.0 189.094376 15355.0 190.102402 6344608.0 190.785629 4823.0 209.65509 13296.0 245.373489 3892.0 305.164734 4275.0 325.170441 2234879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104708 PEPMASS=347.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1C(O)=NCCc1c(C)[nH]c2c(C)ccc(F)c12 INCHI=InChI=1S/C20H21FN2O/c1-12-6-4-5-7-15(12)20(24)22-11-10-16-14(3)23-19-13(2)8-9-17(21)18(16)19/h4-9,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=KLKVIRYNRVVEGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104708 SCANS=2274 54.255268 2549.0 67.324471 2819.0 80.947922 3839.0 134.339279 2894.0 192.863388 2654.0 213.407974 3016.0 256.868347 3363.0 303.398224 2874.0 345.481598 4658.0 347.152344 4649248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104709 PEPMASS=363.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-bis[(4-methoxyphenyl)methylene]-4-ethylcyclohexan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CC(=Cc2ccc(OC)cc2)C(=O)C(=Cc2ccc(OC)cc2)C1 INCHI=InChI=1S/C24H26O3/c1-4-17-13-20(15-18-5-9-22(26-2)10-6-18)24(25)21(14-17)16-19-7-11-23(27-3)12-8-19/h5-12,15-17H,4,13-14H2,1-3H3/b20-15+,21-16+ INCHIAUX=QBBXWGXXNFIASD-YJKAXRSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104709 SCANS=2275 69.03405 61545.0 69.07016 281637.0 78.046227 79088.0 79.054207 162086.0 81.069962 467981.0 83.048843 85223.0 91.054176 4901904.0 92.383034 76453.0 93.069763 653990.0 95.049561 79032.0 95.08519 76686.0 105.069473 333626.0 107.048737 477222.0 109.064552 1061692.0 115.054077 416201.0 117.069473 510501.0 119.048912 137692.0 119.085297 1350651.0 121.064537 58224928.0 123.080627 71182.0 129.069473 364688.0 132.05658 416115.0 133.064972 312030.0 135.043793 1946280.0 135.080185 1910869.0 137.059311 2193044.0 144.056473 448387.0 145.064392 661132.0 146.07254 123498.0 147.080093 34550504.0 149.059631 370299.0 149.095581 384011.0 158.072174 462038.0 159.080109 3586819.0 160.051605 814414.0 160.087906 108307.0 161.095703 301025.0 163.075607 148981.0 167.08493 79895.0 170.072433 79271.0 171.062973 93156.0 171.080048 4992607.0 172.087738 415961.0 173.059235 520275.0 173.096146 885596.0 175.07486 5099929.0 175.111221 1973185.0 184.087708 146881.0 185.095444 1760934.0 186.104126 259487.0 187.074966 330408.0 187.111404 650587.0 189.127426 147495.0 195.079834 359722.0 196.088455 148276.0 197.095734 120323.0 198.103485 384046.0 199.111053 897812.0 201.091354 112065.0 201.126862 1316109.0 208.087952 349696.0 209.095367 368888.0 209.170456 117761.0 209.192062 236253.0 211.076721 106952.0 211.11058 300547.0 212.084015 94177.0 212.11911 1805377.0 213.091003 1022308.0 213.126266 1460045.0 214.135284 148568.0 215.107391 66679.0 222.101791 84398.0 223.110489 145825.0 224.116943 95954.0 226.098557 292929.0 226.953278 80291.0 227.106079 770907.0 227.142441 7191165.0 229.122162 664435.0 237.125824 769909.0 240.115814 105395.0 241.12204 623342.0 242.128723 236021.0 250.100845 102509.0 255.137604 1258069.0 265.122406 630552.0 271.110138 444757.0 274.098938 129854.0 275.105652 1476830.0 275.138489 124642.0 276.114594 578704.0 285.126648 283339.0 288.113068 392865.0 289.120514 951080.0 299.142548 155146.0 301.120941 293004.0 302.128754 296932.0 313.157379 991174.0 314.165131 597235.0 315.1362 97136.0 316.144958 352780.0 330.1604 340078.0 331.166351 152940.0 332.174622 105537.0 335.197601 309138.0 345.18396 2846648.0 348.170624 858004.0 361.179596 111859.0 361.393188 108884.0 363.194244 297887616.0 365.010986 122807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104710 PEPMASS=385.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-bis[(4-methoxyphenyl)methylene]-4-ethylcyclohexan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CC(=Cc2ccc(OC)cc2)C(=O)C(=Cc2ccc(OC)cc2)C1 INCHI=InChI=1S/C24H26O3/c1-4-17-13-20(15-18-5-9-22(26-2)10-6-18)24(25)21(14-17)16-19-7-11-23(27-3)12-8-19/h5-12,15-17H,4,13-14H2,1-3H3/b20-15+,21-16+ INCHIAUX=QBBXWGXXNFIASD-YJKAXRSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104710 SCANS=2276 65.740303 20650.0 66.171921 19632.0 66.751877 21211.0 82.4104 24524.0 125.096367 23260.0 128.818756 19349.0 209.393951 27256.0 209.413422 55153.0 240.154343 20590.0 370.153961 169006.0 383.176208 24284.0 385.17627 72220320.0 403.1875 129701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104711 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104711 SCANS=2277 51.02364 4276.0 51.208241 2631.0 54.124691 3561.0 57.07032 3454.0 58.029202 4869.0 67.054688 7106.0 69.070213 53782.0 73.663857 3054.0 74.060677 4161.0 79.054451 6910.0 81.069832 31871.0 82.394203 3096.0 83.085869 5960.0 84.080818 16123.0 86.059891 4987.0 91.054352 7189.0 93.069847 21431.0 94.041237 5947.0 95.085426 17985.0 97.064713 20531.0 98.096626 4413.0 100.075653 20140.0 105.069794 5276.0 107.085411 35731.0 109.064827 4477.0 109.100891 57784.0 111.115967 5283.0 112.075577 6093.0 114.091293 59261.0 122.035881 47074.0 123.116676 14854.0 126.091118 44958.0 133.101013 91882.0 135.11673 106535.0 137.059631 9053185.0 147.116821 23338.0 151.11171 68188.0 153.127182 143982.0 165.127182 14429.0 170.153793 436576.0 182.153748 655576.0 289.179688 5311.0 300.328613 3676.0 306.20578 761472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104712 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104712 SCANS=2278 55.2897 2632.0 57.070381 2599.0 58.02911 4126.0 61.58065 2778.0 67.054604 3448.0 68.778702 2730.0 69.070236 28504.0 79.894791 2781.0 81.07 12982.0 82.399017 4042.0 84.081139 2800.0 85.410568 2745.0 90.011917 2572.0 91.054176 3405.0 92.073463 3320.0 93.069931 6024.0 94.041519 3746.0 95.085114 4956.0 97.064583 6455.0 100.075668 6258.0 104.285103 3531.0 107.085533 15515.0 109.093903 2993.0 109.100983 25811.0 111.079781 3572.0 111.116737 4344.0 114.091293 18491.0 121.101097 4383.0 122.036049 21697.0 123.116463 5033.0 126.091179 19981.0 133.101181 42140.0 135.116425 48817.0 135.623886 2656.0 137.059616 4190216.0 147.116196 10405.0 151.111877 27357.0 152.069931 3803.0 153.127258 71764.0 165.127167 5406.0 170.153748 204285.0 182.153671 319200.0 212.020752 3877.0 231.684616 3290.0 288.120941 2737.0 306.205658 319095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104713 PEPMASS=328.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104713 SCANS=2279 51.746399 2682.0 66.732536 2676.0 66.737831 3429.0 98.984138 25050.0 104.278313 3266.0 118.648216 3566.0 174.992172 11402.0 175.995071 3649.0 326.654999 7122.0 328.187775 7292591.0 329.732727 5867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104714 PEPMASS=328.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104714 SCANS=2280 52.518589 2758.0 62.76873 2412.0 67.616287 2547.0 74.39785 3420.0 88.183502 2833.0 92.368591 3108.0 98.983871 11270.0 117.103363 2788.0 118.645531 2898.0 130.02037 2747.0 143.417343 3018.0 266.846375 3159.0 328.187714 4705246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104715 PEPMASS=304.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104715 SCANS=2281 58.027229 1815.0 58.0294 31130.0 69.685867 2296.0 82.398438 2445.0 92.377457 3190.0 104.285522 3308.0 120.105751 2079.0 135.045212 10543.0 136.209045 2487.0 146.961029 12538.0 152.034698 12098.0 168.139465 645138.0 174.956116 56717.0 191.919388 5158.0 208.332108 11530.0 212.128784 16453.0 232.172562 2683.0 235.908875 9301.0 276.160156 3041.0 286.18158 3247.0 303.846741 12118.0 304.155304 62193.0 304.191742 33934.0 304.916412 8924.0 481.271545 2619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104716 PEPMASS=304.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104716 SCANS=2282 58.029362 17284.0 65.415154 2117.0 65.828979 2095.0 82.400337 2314.0 104.288307 3673.0 121.570953 2451.0 135.044998 5011.0 136.211823 2388.0 137.940079 2092.0 146.961105 3530.0 152.034241 3772.0 157.975357 2390.0 168.139297 292853.0 174.955353 19289.0 191.917831 2555.0 212.127548 5090.0 257.870575 2426.0 286.180786 2236.0 303.846893 3267.0 304.154663 24398.0 304.192078 16306.0 524.393311 3129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104717 PEPMASS=340.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104717 SCANS=2283 57.51849 2216.0 84.823799 2489.0 92.382553 2141.0 109.855942 2214.0 233.966385 2662.0 243.878937 3848.0 261.889771 19782.0 289.884827 4056.0 340.167816 2854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104718 PEPMASS=340.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104718 SCANS=2284 62.517189 2502.0 82.396057 2183.0 103.482391 2362.0 156.373535 2350.0 243.879456 8961.0 245.895111 4076.0 261.890198 24935.0 271.74588 2273.0 289.88446 16339.0 339.865509 3265.0 340.206299 2729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104719 PEPMASS=254.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+ INCHIAUX=WEMJCDDYUBVWRB-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104719 SCANS=2285 54.00246 2822.0 62.629341 2685.0 66.734291 3170.0 66.738617 3526.0 68.378967 2949.0 71.858391 3151.0 74.836052 2924.0 77.038971 5387.0 88.661423 3454.0 92.049393 8065.0 92.540169 3319.0 93.057243 3585.0 103.054138 245441.0 104.277252 4333.0 105.069939 101060.0 109.878853 3207.0 122.059982 255028.0 124.075737 843935.0 131.049164 3972120.0 131.436234 4503.0 150.055099 59459.0 165.938705 16380.0 176.070709 108234.0 183.948257 6308.0 212.106689 98292.0 220.308228 3573.0 222.090576 5497.0 236.107162 15226.0 239.093338 5687.0 253.077057 5457.0 254.11731 8130312.0 255.16423 4658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104720 PEPMASS=276.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+ INCHIAUX=WEMJCDDYUBVWRB-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104720 SCANS=2286 55.32 2256.0 56.965111 3590.0 59.08812 2018.0 76.315521 2077.0 92.365662 2182.0 99.986893 5561.0 107.681213 2054.0 118.635597 2528.0 136.191132 3420.0 147.176315 2201.0 172.954666 4822.0 174.778671 2231.0 211.981842 2967.0 225.566208 4766.0 235.121933 19393.0 237.074722 3833.0 276.099213 1104449.0 294.110413 3938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104721 PEPMASS=252.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+ INCHIAUX=WEMJCDDYUBVWRB-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104721 SCANS=2287 51.362228 2115.0 55.86974 2130.0 56.673141 2018.0 61.81641 1950.0 77.655647 1887.0 104.295959 2550.0 107.038483 2350.0 108.865021 2095.0 117.10302 2300.0 118.666702 2258.0 120.547287 2128.0 134.02475 62834.0 143.952866 2339.0 197.884964 2083.0 224.110214 2308.0 232.956451 2271.0 236.071503 13186.0 237.079559 520882.0 252.103165 317036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104722 PEPMASS=288.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+ INCHIAUX=WEMJCDDYUBVWRB-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104722 SCANS=2288 51.38649 2050.0 70.578217 2327.0 82.406219 2250.0 84.990631 10079.0 101.130898 2015.0 104.29438 2940.0 112.332321 2345.0 136.218399 2382.0 141.815536 2558.0 151.609375 2207.0 170.709671 2237.0 197.996887 4156.0 240.983505 4959.0 241.987137 27887.0 267.991821 2400.0 287.979767 4504.0 288.028137 11499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104723 PEPMASS=367.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(3-methylbutoxy)phenyl]methylene}-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCCC(C)C)cc1)O2 INCHI=InChI=1S/C22H22O5/c1-14(2)10-11-26-17-7-4-15(5-8-17)12-20-21(23)18-13-16(22(24)25-3)6-9-19(18)27-20/h4-9,12-14H,10-11H2,1-3H3/b20-12- INCHIAUX=HRGWIQOFWJGDFP-NDENLUEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104723 SCANS=2289 51.411381 31087.0 55.059311 23232.0 55.360851 26525.0 71.085899 302423.0 82.330971 35063.0 82.335892 27300.0 83.450943 23001.0 91.054626 185718.0 91.060478 23743.0 92.373802 31027.0 100.999237 29816.0 104.281883 35463.0 107.049026 43039.0 109.733017 24540.0 119.049156 286144.0 121.028183 149493.0 131.048859 31414.0 145.028595 311020.0 153.028915 34645.0 165.018204 97418.0 165.070435 53816.0 166.077759 103514.0 178.07724 42858.0 179.033707 2291598.0 179.082916 183911.0 181.064835 51936.0 182.072586 308105.0 191.033691 149831.0 194.071991 60377.0 197.096268 534012.0 209.059875 303164.0 210.06749 532570.0 221.060211 48046.0 225.088699 40103.0 228.731201 30230.0 235.073624 55412.0 237.053619 879222.0 238.061798 239358.0 241.08461 330551.0 251.069901 3898355.0 253.085678 127650.0 255.064041 54409.0 265.04953 709693.0 269.080444 1081543.0 279.064758 1249941.0 280.069489 53698.0 295.060272 54765.0 296.065338 308391.0 297.075348 50860212.0 308.06424 31404.0 308.139038 189445.0 365.344116 43328.0 367.153473 81636448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104724 PEPMASS=366.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(3-methylbutoxy)phenyl]methylene}-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCCC(C)C)cc1)O2 INCHI=InChI=1S/C22H22O5/c1-14(2)10-11-26-17-7-4-15(5-8-17)12-20-21(23)18-13-16(22(24)25-3)6-9-19(18)27-20/h4-9,12-14H,10-11H2,1-3H3/b20-12- INCHIAUX=HRGWIQOFWJGDFP-NDENLUEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104724 SCANS=2290 60.2925 2245.0 71.085899 25794.0 71.222382 2774.0 73.94986 4325.0 77.356743 3116.0 84.051743 3028.0 90.666054 2290.0 104.281059 2797.0 118.0411 2686.0 130.070465 2705.0 157.963562 2670.0 179.033112 4409.0 206.286545 2628.0 210.358124 2899.0 231.936813 2559.0 265.049133 61373.0 268.072876 18014.0 270.052704 18835.0 279.02948 5828.0 279.064911 258312.0 295.059753 605855.0 296.067627 1325846.0 297.078339 4053.0 325.069305 6594.0 366.146362 1262630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104725 PEPMASS=251.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-chloroindol-3-yl)ethyl]propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NCCc1c[nH]c2ccc(Cl)cc12 INCHI=InChI=1S/C13H15ClN2O/c1-2-13(17)15-6-5-9-8-16-12-4-3-10(14)7-11(9)12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17) INCHIAUX=ORWWIGSFLHONFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104725 SCANS=2291 57.033878 37144.0 74.060303 118834.0 98.983994 13219.0 100.075546 41684.0 134.697922 3008.0 136.233551 3137.0 143.072662 290190.0 152.026627 7080.0 166.041153 18038.0 177.427872 6016.0 178.041473 7370855.0 178.659103 9148.0 181.089218 3162.0 186.946777 4085.0 195.067932 838012.0 198.092087 3290.0 204.957138 12987.0 206.074448 4114.0 216.057343 13256.0 222.066772 13037.0 227.951355 3508.0 234.06749 336413.0 251.093948 1067796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104726 PEPMASS=249.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-chloroindol-3-yl)ethyl]propanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NCCc1c[nH]c2ccc(Cl)cc12 INCHI=InChI=1S/C13H15ClN2O/c1-2-13(17)15-6-5-9-8-16-12-4-3-10(14)7-11(9)12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17) INCHIAUX=ORWWIGSFLHONFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104726 SCANS=2292 67.558449 2972.0 72.045143 524828.0 78.999733 10303.0 112.985672 531464.0 118.992401 24056.0 128.996811 3211.0 150.012299 4281.0 154.973831 17022.0 163.019394 5018.0 164.027634 20454.0 168.988953 19440.0 180.9729 16556.0 182.987686 4190.0 189.001602 5275.0 195.009109 21092.0 195.162537 2425.0 204.987961 4315.0 208.984177 5793.0 211.361267 3101.0 220.227142 2735.0 228.990234 5989.0 249.080063 2835346.0 260.587769 2621.0 262.408508 2490.0 336.509827 2542.0 370.178894 2548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104727 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-chloroindol-3-yl)ethyl]propanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NCCc1c[nH]c2ccc(Cl)cc12 INCHI=InChI=1S/C13H15ClN2O/c1-2-13(17)15-6-5-9-8-16-12-4-3-10(14)7-11(9)12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17) INCHIAUX=ORWWIGSFLHONFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104727 SCANS=2293 73.963333 2570.0 80.583878 2471.0 104.302322 2714.0 119.430817 2292.0 234.070587 2499.0 235.705002 3061.0 238.448883 4033.0 273.075775 1827340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104728 PEPMASS=295.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-chloroindol-3-yl)ethyl]propanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NCCc1c[nH]c2ccc(Cl)cc12 INCHI=InChI=1S/C13H15ClN2O/c1-2-13(17)15-6-5-9-8-16-12-4-3-10(14)7-11(9)12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17) INCHIAUX=ORWWIGSFLHONFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104728 SCANS=2294 55.609459 2029.0 72.045273 9522.0 78.945396 2138.0 82.415161 2945.0 89.317574 2084.0 92.395027 2951.0 122.038589 2367.0 139.893646 2208.0 149.052292 2140.0 158.97876 4813.0 164.927353 5392.0 204.904373 2322.0 230.985901 131399.0 249.079788 205600.0 250.993469 5169.0 254.98613 27229.0 274.99353 23720.0 294.986053 40702.0 304.970245 2474.0 322.774933 2436.0 342.97937 2534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104729 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavonol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3 INCHIAUX=IIBBFGMVMNZMGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104729 SCANS=2295 58.148891 3594.0 65.03952 4583.0 67.263969 20114.0 67.275124 22497.0 72.506027 5014.0 103.760277 4528.0 107.049629 4304.0 133.065033 24770.0 137.022827 62290.0 159.045349 5572.0 182.071503 8627.0 210.066925 6556.0 213.091522 18111.0 222.020004 5909.0 223.023453 9221.0 226.062256 1415333.0 238.062698 5270.0 241.085571 29389.0 252.074982 6374.0 254.057083 1421420.0 267.063568 8456.0 267.945221 9428.0 268.073914 19343.0 269.080505 36126468.0 270.22406 8696.0 270.256195 7158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104730 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavonol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3 INCHIAUX=IIBBFGMVMNZMGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104730 SCANS=2296 52.483089 2297.0 53.55629 1967.0 55.803268 2016.0 59.768509 1929.0 60.528919 2313.0 64.327393 2128.0 69.509354 2256.0 77.581688 2335.0 80.533493 2309.0 85.837784 2505.0 92.364578 2734.0 118.633598 2692.0 160.398132 2297.0 284.987244 2312.0 291.062317 728169.0 291.156738 22408.0 291.192871 12050.0 309.072357 45116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104731 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavonol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3 INCHIAUX=IIBBFGMVMNZMGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104731 SCANS=2297 92.382896 2538.0 106.436859 2816.0 106.963982 2550.0 113.087357 3089.0 117.034767 3259.0 144.202515 2632.0 153.725327 2446.0 157.206558 2624.0 180.057785 4509.0 195.0448 6593.0 196.052124 34739.0 208.052673 188857.0 211.077377 3588.0 223.039856 29870.0 223.076187 155598.0 224.047638 176090.0 229.086807 41072.0 234.775223 2787.0 235.039368 4989.0 236.33313 4352.0 238.063431 4695.0 239.034424 2501.0 239.071228 25290.0 250.025635 5511.0 251.034698 239003.0 252.042648 685028.0 265.050995 6015.0 266.058472 5973.0 267.066223 4444375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104732 PEPMASS=360.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](2,3,4-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2ccc(C)c(C)c2)c(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-15(12-14(13)2)26-11-10-21-20(22)16-8-9-17(23-3)19(25-5)18(16)24-4/h6-9,12H,10-11H2,1-5H3,(H,21,22) INCHIAUX=AOMUTWOYXCRENY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104732 SCANS=2298 67.416527 3400.0 75.01342 3841.0 75.249313 2859.0 75.430603 3180.0 89.803421 3430.0 131.956955 4026.0 137.059631 12591.0 140.025955 253345.0 146.095901 14977.0 147.043671 32598.0 151.038116 23703.0 152.046997 19375.0 154.040665 4549.0 161.059631 3870.0 167.033875 31032.0 171.043442 24279.0 176.438431 3279.0 179.070312 27047.0 180.022018 11931.0 180.041382 67717.0 180.058289 5355.0 182.036942 31156.0 189.053818 31024.0 190.025345 4222.0 192.065155 31463.0 192.101257 21432.0 193.047546 6719.0 194.081299 43180.0 195.064987 9839493.0 198.051514 8169.0 203.069962 459951.0 205.075439 4542.0 207.064514 19025.0 208.060196 22356.0 209.654144 7330.0 223.082901 21646.0 238.106995 516662.0 244.312897 3102.0 273.694244 3125.0 292.807495 3717.0 310.062775 8245.0 311.234039 4461.0 328.072327 34553.0 342.088013 46962.0 360.101837 479851.0 360.179565 1802205.0 624.223816 3713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104733 PEPMASS=382.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](2,3,4-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2ccc(C)c(C)c2)c(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-15(12-14(13)2)26-11-10-21-20(22)16-8-9-17(23-3)19(25-5)18(16)24-4/h6-9,12H,10-11H2,1-5H3,(H,21,22) INCHIAUX=AOMUTWOYXCRENY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104733 SCANS=2299 55.85088 2790.0 65.924873 2741.0 70.533577 2861.0 73.954659 3006.0 80.049896 3160.0 104.28891 3680.0 137.059921 23531.0 230.077133 4205.0 232.776749 3017.0 238.107468 5473.0 260.089142 5965.0 304.033112 3128.0 367.137665 15076.0 382.161957 5247631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104734 PEPMASS=271.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-2-11-3-6-13(7-4-11)20-10-16(19)14-8-5-12(17)9-15(14)18/h3-9,17-18H,2,10H2,1H3 INCHIAUX=RHBSLIMVGWKFQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104734 SCANS=2300 66.774338 2364.0 69.458351 2431.0 77.990341 2459.0 82.414482 2410.0 83.014236 2502.0 93.034233 2389.0 95.050087 2218.0 109.029449 63952.0 121.029457 278726.0 121.065773 11901.0 122.037361 85972.0 123.044823 19184.0 135.009216 10492.0 148.016632 3198.0 149.024246 266276.0 150.032089 528789.0 154.992477 2905.0 161.06076 27904.0 165.019043 12692.0 204.989197 16168.0 209.825668 4886.0 229.087494 9273.0 270.981476 63229.0 271.097626 1437099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104735 PEPMASS=273.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-2-11-3-6-13(7-4-11)20-10-16(19)14-8-5-12(17)9-15(14)18/h3-9,17-18H,2,10H2,1H3 INCHIAUX=RHBSLIMVGWKFQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104735 SCANS=2301 51.332169 2818.0 52.74807 2644.0 53.039059 4187.0 65.039093 3867.0 67.054619 12101.0 79.05455 66403.0 91.054443 3670.0 93.033653 4268.0 93.069557 3830.0 95.049217 139279.0 95.05619 4661.0 98.603119 2888.0 103.054077 5075.0 105.069946 24932.0 107.049049 37621.0 107.085403 81957.0 111.044083 34931.0 111.384262 2801.0 117.069817 21880.0 121.064743 3687.0 122.072342 13213.0 123.043983 1859801.0 123.080116 59903.0 123.571457 3278.0 133.028214 67348.0 133.075989 16142.0 134.024445 4491.0 134.036163 178574.0 135.080368 959403.0 137.023209 178640.0 138.02652 5004.0 140.839767 2777.0 145.064377 11084.0 149.023239 16852.0 151.038895 2366942.0 152.046616 96188.0 161.059799 7151.0 163.075287 72554.0 192.065353 11251.0 199.075119 5085.0 212.083923 3017.0 212.411652 3469.0 226.061295 17254.0 227.1064 232390.0 238.448349 5472.0 255.101181 437664.0 273.111755 408367.0 273.166809 20825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104736 PEPMASS=543.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethan-1-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-2-11-3-6-13(7-4-11)20-10-16(19)14-8-5-12(17)9-15(14)18/h3-9,17-18H,2,10H2,1H3 INCHIAUX=RHBSLIMVGWKFQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104736 SCANS=2302 54.512272 2820.0 57.705841 2807.0 59.667389 2728.0 61.508709 2556.0 66.196693 2760.0 73.232063 3502.0 74.904984 2539.0 79.069313 2572.0 82.416611 3204.0 105.355843 2678.0 112.986023 2935.0 118.68306 2926.0 121.02961 10710.0 136.242706 3426.0 140.643326 2439.0 149.024628 13657.0 150.032471 29068.0 159.09848 3154.0 271.097595 154005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104737 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethan-1-one CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-2-11-3-6-13(7-4-11)20-10-16(19)14-8-5-12(17)9-15(14)18/h3-9,17-18H,2,10H2,1H3 INCHIAUX=RHBSLIMVGWKFQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104737 SCANS=2303 61.365608 2528.0 73.961113 2994.0 92.387527 3158.0 105.070038 5269.0 107.049133 18099.0 117.069771 116611.0 121.02803 4108.0 123.044128 47265.0 131.085114 3749.0 133.028503 41534.0 133.064667 15196.0 134.036484 36821.0 140.855179 3331.0 145.064789 83817.0 149.023224 144830.0 149.059219 4487.0 153.070007 3381.0 159.117157 4463.0 161.059708 120244.0 171.080429 19679.0 181.063736 4397.0 181.100647 6263.0 185.095184 3494.0 197.06015 12038.0 198.067749 48568.0 199.075211 83568.0 199.094711 3292.0 199.111679 6487.0 209.096222 22183.0 209.115616 3059.0 212.083694 12212.0 226.062515 95434.0 227.106491 2264199.0 240.076935 5874.0 255.101318 3214577.0 278.697052 2730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104738 PEPMASS=395.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 15-acetyl-5-methyl-5,15-diazahexacyclo[14.2.2.1<1,5>.0<8,16>.0<8,21>.0< 9,14>]henicosa-9,11,13-triene-17-carboxylate, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCC[N+]4(C)CCC5(c6ccccc6N(C(C)=O)C15CC2)C34 INCHI=InChI=1S/C24H31N2O3/c1-16(27)25-19-8-5-4-7-17(19)23-12-14-26(2)13-6-9-22(21(23)26)10-11-24(23,25)18(15-22)20(28)29-3/h4-5,7-8,18,21H,6,9-15H2,1-3H3/q+1 INCHIAUX=AVRZAJRDJDMMDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104738 SCANS=2304 58.065441 26231.0 63.383301 4148.0 70.065552 8881.0 70.336662 4473.0 72.076736 5222.0 72.081017 93635.0 82.388924 4263.0 84.080719 10815.0 98.096619 33873.0 98.816689 21863.0 106.732513 4247.0 110.09613 59759.0 114.091103 10244.0 118.6418 4445.0 124.111198 6443.0 137.242767 4362.0 156.080093 5191.0 161.648895 4505.0 208.110519 5600.0 210.128128 10507.0 222.126953 23226.0 234.125839 7955.0 236.141479 38156.0 239.152618 8153.0 248.144409 7954.0 264.13739 7314.0 267.18396 51195.0 268.134094 6953.0 293.2005 25894.0 296.162415 22303.0 307.178894 26729.0 308.163422 31482.0 321.195374 104094.0 323.177948 8841.0 325.18988 59724.0 335.170074 14796.0 335.211884 65556.0 336.219269 10288.0 352.213287 21237.0 353.221313 499430.0 363.204895 122092.0 367.201538 28373.0 379.197113 7039.0 393.182922 25109.0 394.22348 9804.0 395.231903 36238532.0 397.296875 28606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104739 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lappaconitine hydrobromide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19?,20-,22-,23?,24?,25-,26?,27-,29+,30-,31-,32-/m0/s1 INCHIAUX=NWBWCXBPKTTZNQ-SMTNTPFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104739 SCANS=2305 55.01828 13244.0 55.054852 6963.0 56.049881 43760.0 58.06554 374944.0 59.049561 26757.0 60.044861 8764.0 60.707829 6911.0 61.02882 8997.0 66.730309 6293.0 67.054573 41191.0 69.033524 5461.0 69.690727 6137.0 70.065491 7460.0 70.836479 5081.0 71.049454 217164.0 72.081017 66827.0 75.044289 313774.0 79.05439 67548.0 81.070122 29680.0 82.065376 13459.0 83.049118 27141.0 84.080887 314503.0 85.028557 30098.0 85.064743 43180.0 86.097122 5069.0 87.044167 25558.0 88.075737 198036.0 91.05426 113549.0 92.049713 9121.0 93.069672 49125.0 94.065201 23713.0 95.049103 37967.0 96.080833 8629.0 98.096138 42432.0 99.04438 9404.0 101.059464 65439.0 102.091187 7735.0 103.054527 6340.0 105.069702 83505.0 107.049347 46066.0 107.085693 7273.0 108.080772 53979.0 109.028152 27658.0 109.064636 72585.0 110.096512 34619.0 111.044037 33809.0 112.075684 7757.0 112.111221 5404.0 113.059532 39783.0 114.091263 11488.0 115.054237 13019.0 115.075043 7567.0 117.069778 103125.0 119.049004 10178.0 119.085373 44173.0 120.04422 344417.0 120.054123 12913.0 121.064522 56367.0 121.101303 12891.0 122.096153 35821.0 123.043968 31944.0 123.08007 40096.0 125.059753 60068.0 127.075317 9315.0 128.062256 22861.0 129.069641 359468.0 130.807785 5878.0 131.085342 317869.0 133.101089 36979.0 134.096359 14352.0 135.043732 9360.0 135.080261 37537.0 136.111832 6283.0 137.059647 92053.0 138.054993 49940.0 139.075485 11529.0 141.054245 29643.0 141.069687 86892.0 142.077591 24047.0 143.085144 104759.0 144.044464 52985.0 145.064896 38201.0 145.089874 7775.0 145.100479 46469.0 146.096451 34703.0 147.07988 46813.0 148.111328 44249.0 149.06012 12802.0 149.096069 14258.0 151.075256 35477.0 153.054642 36044.0 153.069855 28254.0 154.077316 7216.0 155.08522 212945.0 156.09317 23967.0 157.064148 25757.0 157.100967 389881.0 158.096115 32119.0 159.079956 59553.0 159.102264 7307.0 159.116699 150485.0 160.111771 26740.0 161.059738 37968.0 161.096039 194956.0 162.054718 2695279.0 163.074875 8498.0 163.11232 6364.0 165.069244 56089.0 167.070236 34671.0 167.085007 169989.0 169.064972 8368.0 169.085907 12114.0 169.100952 134329.0 170.097183 8314.0 171.079849 65283.0 171.117004 32879.0 172.111801 40138.0 173.095963 47358.0 173.119507 14664.0 174.127289 162275.0 175.075912 9970.0 175.112671 7667.0 175.135452 43337.0 176.071014 10426.0 176.106659 10151.0 176.142883 12701.0 178.077866 42068.0 179.085342 115520.0 180.06514 10454.0 180.091995 22374.0 181.065216 11579.0 181.086624 17971.0 181.101242 162766.0 182.096115 27788.0 183.080338 43498.0 183.117233 51454.0 184.112061 35758.0 185.095886 89780.0 185.119461 40349.0 186.127243 38364.0 187.074036 10864.0 187.111755 58978.0 187.130722 6850.0 188.144135 8020.0 189.090805 12115.0 189.127106 7948.0 190.077057 7254.0 190.122223 6394.0 191.085281 109202.0 191.104172 10566.0 191.128525 8891.0 192.093597 33193.0 192.138168 25690.0 193.100525 289598.0 194.110748 5912.0 195.083221 55286.0 195.117462 139664.0 196.09137 9317.0 196.110748 53235.0 197.096268 66838.0 197.134399 6799.0 198.127441 87017.0 199.111801 65416.0 199.133087 15347.0 200.14328 42014.0 201.091217 10810.0 201.127808 11711.0 201.149582 9797.0 202.079941 7660.0 202.122543 6152.0 202.157471 47242.0 203.08522 55605.0 203.106979 14230.0 203.132309 6768.0 204.093124 172166.0 205.100815 154798.0 206.115341 59682.0 206.153336 12482.0 207.080856 21228.0 207.116791 184038.0 208.087784 12866.0 208.107941 8734.0 208.126389 8378.0 209.097763 73758.0 209.132477 221348.0 210.127075 432511.0 211.074631 7606.0 211.111496 71622.0 211.135406 63410.0 212.142822 386295.0 213.0905 8909.0 213.126999 38052.0 213.151215 82522.0 214.120712 8826.0 214.159042 25080.0 215.10675 14101.0 216.092743 23966.0 217.100342 51428.0 218.109863 10637.0 219.078125 19957.0 219.116623 694282.0 221.096405 125774.0 221.132278 222721.0 222.103653 26344.0 222.127502 33142.0 223.111679 141514.0 223.148849 7922.0 224.143524 27622.0 225.127655 89813.0 225.150696 17356.0 226.158264 10433.0 227.106659 74049.0 227.130814 7694.0 228.137619 27981.0 229.100861 85303.0 229.121414 17545.0 231.116867 69961.0 232.086395 46872.0 233.134109 9984.0 234.102966 9462.0 234.12738 22263.0 235.111099 97716.0 235.134933 17926.0 236.117889 24562.0 236.142746 49678.0 237.127167 325019.0 237.149734 17193.0 238.123489 25738.0 238.157043 67459.0 239.105804 35470.0 239.141953 46711.0 240.138458 12606.0 241.121231 26492.0 241.158463 29820.0 242.15239 60105.0 243.138306 12333.0 244.168732 26049.0 245.119919 11201.0 246.102554 13835.0 247.111237 382830.0 248.119461 17342.0 248.143158 81889.0 249.126816 136043.0 249.152313 28102.0 250.130615 8101.0 250.15889 57849.0 251.108795 15643.0 251.14241 357177.0 252.137924 8356.0 252.174377 11468.0 253.121521 80786.0 253.157761 43073.0 254.153824 13615.0 255.137436 28109.0 258.183685 10196.0 259.132996 87024.0 261.12677 58294.0 261.14917 13551.0 262.12912 6380.0 262.158905 24151.0 263.139893 44331.0 264.111694 14503.0 264.138031 33610.0 264.174255 169841.0 265.120209 114740.0 266.154602 53239.0 267.136627 40746.0 267.164795 10446.0 268.169678 9498.0 269.152252 102382.0 270.153687 11328.0 270.184448 56213.0 271.132019 40078.0 271.166443 7701.0 274.157776 100273.0 277.146027 6476.0 278.152466 11681.0 279.137177 457254.0 280.13562 12892.0 280.16922 231519.0 281.151245 91086.0 282.18454 29358.0 283.166656 42105.0 284.164551 29025.0 285.074829 7500.0 285.147644 8709.0 292.168945 474917.0 293.15329 29444.0 294.182251 22645.0 295.155579 58956.0 296.163269 32521.0 296.199829 162599.0 297.147308 139999.0 298.179779 190593.0 299.161591 9749.0 302.175537 6677.0 303.157227 9746.0 306.184143 143844.0 309.171783 28604.0 310.178131 42263.0 311.16214 211690.0 312.196655 26082.0 313.174713 15030.0 314.17392 11805.0 314.211273 12000.0 316.190125 49962.0 324.194794 1709899.0 326.210449 10267.0 327.183594 31501.0 328.189606 26035.0 328.226776 45640.0 329.173462 67206.0 330.205627 168985.0 338.209869 116224.0 342.206085 221777.0 343.191803 52632.0 346.200043 42406.0 354.209381 8659.0 356.221069 1490620.0 370.235901 66520.0 374.231689 546647.0 388.247192 874718.0 392.242828 13678.0 406.257782 527986.0 424.26709 188557.0 458.199158 7908.0 461.244873 9251.0 471.22876 27712.0 503.25174 178432.0 507.283203 52583.0 517.267395 13944.0 535.279724 590809.0 549.2948 22844.0 553.291138 63126.0 567.304932 700068.0 581.647827 12641.0 585.31604 34723612.0 589.018433 13144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104740 PEPMASS=607.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lappaconitine hydrobromide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19?,20-,22-,23?,24?,25-,26?,27-,29+,30-,31-,32-/m0/s1 INCHIAUX=NWBWCXBPKTTZNQ-SMTNTPFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104740 SCANS=2306 58.06554 36706.0 66.727669 3717.0 71.049171 19186.0 75.044113 7968.0 76.333092 3678.0 82.379669 3813.0 84.075859 4878.0 84.080963 101240.0 98.096207 3745.0 122.096291 4022.0 129.070007 5073.0 135.08017 3417.0 136.111145 6056.0 140.107178 5226.0 143.0849 5587.0 163.075104 5841.0 175.076508 3635.0 179.08429 4151.0 180.13707 3613.0 193.099655 4548.0 194.154358 4092.0 207.116333 4782.0 210.928665 6243.0 211.112381 5288.0 219.11644 4413.0 249.124893 4481.0 283.313995 4133.0 296.161407 5637.0 314.173279 8298.0 324.195709 21698.0 328.189667 8473.0 330.204254 5071.0 341.1987 4605.0 342.206421 8342.0 356.221405 138600.0 356.272339 4642.0 374.232117 203909.0 388.247345 1846949.0 406.257904 1929866.0 428.240265 65761.0 607.297913 2123002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104741 PEPMASS=629.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lappaconitine hydrobromide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19?,20-,22-,23?,24?,25-,26?,27-,29+,30-,31-,32-/m0/s1 INCHIAUX=NWBWCXBPKTTZNQ-SMTNTPFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104741 SCANS=2307 76.02813 2968.0 82.391449 2964.0 101.924843 2815.0 104.276917 3460.0 112.986504 3342.0 116.050392 5461.0 131.055817 3039.0 132.024551 2821.0 141.767075 2822.0 158.675262 2717.0 160.040665 64421.0 162.539307 3287.0 174.340378 2913.0 363.252502 3047.0 583.305054 3958.0 629.303833 15401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104742 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxybutanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCO)cc1OC INCHI=InChI=1S/C14H21NO4/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-14(17)4-3-9-16/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,17) INCHIAUX=MMZDBIIMJQSYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104742 SCANS=2308 59.049568 3954.0 61.979542 3689.0 62.786942 4009.0 69.033829 167939.0 77.039169 4446.0 79.054512 9281.0 79.291672 3795.0 86.060287 7855.0 87.044197 757346.0 91.05455 7223.0 99.480133 4572.0 103.054413 15481.0 105.069801 84661.0 105.094551 4328.0 107.085426 5688.0 118.041672 8159.0 120.056969 7376.0 121.065292 21613.0 133.064804 108436.0 134.072388 39206.0 135.044586 6934.0 135.080368 72161.0 137.095993 7221.0 138.067337 197251.0 147.082352 4618.0 149.058823 5055.0 150.067307 739530.0 150.090805 25297.0 164.545029 6848.0 165.090805 15284273.0 165.639603 7120.0 182.11731 3295061.0 208.096069 26618.0 222.03064 6566.0 233.114868 5986.0 236.126678 6792.0 250.143265 3770948.0 251.128708 7156.0 268.153687 4564279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104743 PEPMASS=290.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxybutanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCO)cc1OC INCHI=InChI=1S/C14H21NO4/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-14(17)4-3-9-16/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,17) INCHIAUX=MMZDBIIMJQSYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104743 SCANS=2309 51.956329 3323.0 53.10236 3160.0 73.957962 3367.0 88.7939 2879.0 97.470467 3838.0 104.293861 3555.0 128.679626 3713.0 146.781952 3273.0 255.371506 3769.0 272.125183 123609.0 275.112244 24955.0 288.849823 5162.0 290.135712 16255487.0 291.429108 5944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104744 PEPMASS=312.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxybutanamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCO)cc1OC INCHI=InChI=1S/C14H21NO4/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-14(17)4-3-9-16/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,17) INCHIAUX=MMZDBIIMJQSYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104744 SCANS=2310 63.79351 2191.0 78.995049 2150.0 84.217567 2218.0 128.335907 1978.0 158.008987 2969.0 173.309479 2163.0 174.955978 3168.0 175.959671 2978.0 210.088913 4859.0 236.430374 2522.0 283.838135 3253.0 302.302979 2652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104745 PEPMASS=302.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxybutanamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCO)cc1OC INCHI=InChI=1S/C14H21NO4/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-14(17)4-3-9-16/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,17) INCHIAUX=MMZDBIIMJQSYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104745 SCANS=2311 53.188999 2594.0 56.526772 2027.0 65.06884 2243.0 66.759163 2329.0 71.34285 2334.0 73.973297 2074.0 88.75341 2296.0 92.399544 2199.0 104.312897 2499.0 148.135498 2678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104746 PEPMASS=407.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yloxy]acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)COc1c(-c2cccc(OC)c2OC)oc2ccccc2c1=O INCHI=InChI=1S/C21H20O7/c1-4-26-17(22)12-27-21-18(23)13-8-5-6-10-15(13)28-20(21)14-9-7-11-16(24-2)19(14)25-3/h5-11H,4,12H2,1-3H3 INCHIAUX=RHUOMQNPQOKXIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104746 SCANS=2312 72.66613 4421.0 78.87027 4067.0 92.93409 4171.0 137.020325 9583.0 143.010406 40908.0 144.017853 26786.0 172.048309 9285.0 197.019165 33900.0 199.03656 272218.0 200.042816 7136.0 281.075989 4896.0 287.086884 6855.0 289.046661 2592831.0 291.060425 20525.0 292.069885 18526.0 293.077728 42207.0 301.046631 17901.0 303.060974 37477.0 307.059357 41098.0 319.056183 26502.0 320.064758 418764.0 330.0737 17282.0 361.066956 25432.0 375.08197 18469.0 379.075714 134362.0 392.085449 9612.0 404.990417 27698.0 407.109467 22236992.0 409.2453 25018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104747 PEPMASS=385.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yloxy]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)COc1c(-c2cccc(OC)c2OC)oc2ccccc2c1=O INCHI=InChI=1S/C21H20O7/c1-4-26-17(22)12-27-21-18(23)13-8-5-6-10-15(13)28-20(21)14-9-7-11-16(24-2)19(14)25-3/h5-11H,4,12H2,1-3H3 INCHIAUX=RHUOMQNPQOKXIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104747 SCANS=2313 75.044388 19385.0 79.170593 4580.0 86.284401 5928.0 86.289703 5637.0 91.054413 9928.0 92.373047 7488.0 105.033203 10459.0 107.048927 33516.0 118.65184 5762.0 119.049927 6556.0 121.028557 61630.0 131.048767 10144.0 135.0439 37691.0 137.059631 5759.0 145.029373 5309.0 147.043152 6303.0 148.051422 9960.0 149.059525 10172.0 159.043747 6317.0 161.023346 28365.0 161.060165 7214.0 163.038925 251975.0 163.074753 70540.0 165.054886 12017.0 165.069504 7416.0 167.084763 5550.0 175.038513 10258.0 176.047165 8675.0 177.05423 7523.0 191.070068 290455.0 194.072525 10814.0 195.080063 56258.0 196.087952 69496.0 197.061691 5020.0 205.064911 11746.0 208.087402 32659.0 209.059006 23085.0 211.073395 11482.0 212.08197 36078.0 221.057999 18411.0 222.067276 84724.0 223.075531 83527.0 224.082977 136951.0 225.053818 11305.0 225.091827 22285.0 227.106979 79679.0 236.045624 35454.0 237.05423 85776.0 237.080948 5965.0 238.062225 23775.0 238.095474 6238.0 239.07132 37093.0 240.077789 73964.0 241.086716 53265.0 248.044815 34430.0 249.052948 37033.0 250.062866 90588.0 251.069763 253988.0 252.077896 294755.0 253.04892 90535.0 253.084625 30666.0 255.101013 175079.0 264.041504 23056.0 265.048798 56788.0 265.084717 35137.0 266.056915 69789.0 267.064362 149664.0 268.072418 202223.0 269.077271 15959.0 277.048676 9908.0 278.056519 192341.0 279.064697 1442770.0 280.072601 2977687.0 281.044067 68303.0 281.081573 42875.0 282.054962 13179.0 282.087219 104256.0 283.059418 309288.0 283.0961 284376.0 295.028931 7858.0 295.059052 212269.0 296.067291 370709.0 309.676575 22168.0 310.08255 8082.0 311.090759 15510355.0 312.513947 23178.0 312.554413 6036.0 337.480286 7099.0 339.085632 8277824.0 340.708282 6422.0 346.780548 6671.0 357.097778 51525.0 383.178406 21451.0 385.127441 14902988.0 387.093353 10258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104748 PEPMASS=369.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[5-(benzimidazol-2-ylmethylthio)(1,3,4-oxadiazol-2-yl)]-1,2-dimethoxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1OC INCHI=InChI=1S/C18H16N4O3S/c1-23-14-8-7-11(9-15(14)24-2)17-21-22-18(25-17)26-10-16-19-12-5-3-4-6-13(12)20-16/h3-9H,10H2,1-2H3,(H,19,20) INCHIAUX=JQZJJNCLTNFRAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104748 SCANS=2314 66.754723 4186.0 70.434387 3062.0 77.039848 3371.0 101.458076 3239.0 104.04937 29755.0 104.301964 3658.0 119.060387 7650.0 131.060425 3393205.0 132.068192 819193.0 136.234711 3343.0 146.071106 15957.0 159.055283 36811.0 163.032425 1960017.0 165.054993 25008.0 172.086929 13054.0 179.081696 4512.0 180.06546 4538.0 182.056824 17139.0 206.038269 752704.0 207.076416 286356.0 207.098984 7292.0 219.076111 14005.0 279.110352 4591.0 309.133179 16482.0 335.114624 12935.0 336.121216 338658.0 339.766754 3730.0 352.95459 3994.0 369.101318 3544755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104749 PEPMASS=367.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[5-(benzimidazol-2-ylmethylthio)(1,3,4-oxadiazol-2-yl)]-1,2-dimethoxybenzene CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1OC INCHI=InChI=1S/C18H16N4O3S/c1-23-14-8-7-11(9-15(14)24-2)17-21-22-18(25-17)26-10-16-19-12-5-3-4-6-13(12)20-16/h3-9H,10H2,1-2H3,(H,19,20) INCHIAUX=JQZJJNCLTNFRAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104749 SCANS=2315 50.262489 2484.0 57.97522 573683.0 104.300529 2963.0 118.678093 2542.0 150.945312 2589.0 180.066818 25496.0 190.038803 11761.0 205.043594 3207.0 205.061874 296375.0 237.034073 1730659.0 367.086487 89536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104750 PEPMASS=391.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[5-(benzimidazol-2-ylmethylthio)(1,3,4-oxadiazol-2-yl)]-1,2-dimethoxybenzene CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1OC INCHI=InChI=1S/C18H16N4O3S/c1-23-14-8-7-11(9-15(14)24-2)17-21-22-18(25-17)26-10-16-19-12-5-3-4-6-13(12)20-16/h3-9H,10H2,1-2H3,(H,19,20) INCHIAUX=JQZJJNCLTNFRAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104750 SCANS=2316 58.040131 2669.0 68.978661 2866.0 89.415619 2524.0 103.893349 2440.0 116.713463 2357.0 149.023193 15775.0 154.5755 2774.0 162.786911 2507.0 185.012909 4348.0 186.052521 55544.0 227.994385 3787.0 228.02002 104879.0 261.029816 22873.0 263.760284 2723.0 391.083069 1389960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104751 PEPMASS=403.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[5-(benzimidazol-2-ylmethylthio)(1,3,4-oxadiazol-2-yl)]-1,2-dimethoxybenzene CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1OC INCHI=InChI=1S/C18H16N4O3S/c1-23-14-8-7-11(9-15(14)24-2)17-21-22-18(25-17)26-10-16-19-12-5-3-4-6-13(12)20-16/h3-9H,10H2,1-2H3,(H,19,20) INCHIAUX=JQZJJNCLTNFRAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104751 SCANS=2317 54.4646 2428.0 57.975201 185431.0 66.756264 2295.0 82.412148 2679.0 92.397278 2945.0 104.30603 3043.0 118.673843 2710.0 141.707413 2533.0 158.006851 3098.0 185.432602 3617.0 205.061432 114262.0 208.359436 11321.0 220.67453 3050.0 231.780655 2175.0 232.985107 3165.0 234.067551 2351.0 237.033737 782706.0 254.985214 2642.0 367.086609 296952.0 403.066803 3643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104752 PEPMASS=284.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)quinoline-4-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 INCHI=InChI=1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20) INCHIAUX=FTEWYGPKBUSJTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104752 SCANS=2318 50.462059 2922.0 50.819141 2575.0 53.654339 3058.0 58.871899 2652.0 68.22242 2655.0 73.949539 2605.0 78.8638 2713.0 82.389122 2904.0 84.434471 2794.0 118.840538 2642.0 119.797974 2516.0 128.049637 3168.0 130.466064 2658.0 136.201157 2828.0 146.059937 3502.0 162.430542 2691.0 190.049469 12729.0 200.820648 2802.0 201.03508 2832.0 214.191544 3418.0 238.038727 3825.0 239.04776 3607.0 240.05719 34527.0 256.051636 50133.0 260.935547 3184.0 282.81192 4909.0 284.046661 5230634.0 285.28949 4897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104753 PEPMASS=282.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)quinoline-4-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 INCHI=InChI=1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20) INCHIAUX=FTEWYGPKBUSJTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104753 SCANS=2319 53.309551 2218.0 57.933182 2400.0 62.35059 2337.0 65.085197 2296.0 67.008293 2082.0 92.381248 3153.0 117.660881 2726.0 136.217819 3116.0 146.019958 2171.0 146.96106 13781.0 150.34288 2108.0 220.076935 2742.0 238.043137 833553.0 251.601822 2456.0 256.053711 319714.0 266.991028 2804.0 279.069763 3994.0 281.987793 8974.0 282.032898 311549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104754 PEPMASS=565.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)quinoline-4-carboxylic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 INCHI=InChI=1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20) INCHIAUX=FTEWYGPKBUSJTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104754 SCANS=2320 52.724689 2523.0 54.638691 2746.0 58.739738 2745.0 73.959969 2571.0 82.486458 2741.0 104.28894 2429.0 154.570297 2639.0 192.518234 2704.0 211.281113 3819.0 238.04306 166559.0 256.054108 96049.0 282.032928 343623.0 389.832703 2957.0 564.980774 3282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104755 PEPMASS=306.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)quinoline-4-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 INCHI=InChI=1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20) INCHIAUX=FTEWYGPKBUSJTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104755 SCANS=2321 54.527458 1791.0 55.54686 2015.0 73.942589 2859.0 136.191391 2291.0 170.066223 2735.0 202.718597 2496.0 262.039001 357171.0 266.624908 2278.0 280.0495 10259.0 283.05307 3910.0 303.064972 13459.0 306.028473 503800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104756 PEPMASS=491.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,4-dichlorophenyl)-3,3-dimethyl-10-(phenylcarbonyl)-2,3,4-trihydro-5H,11H -benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,26,31H,15-16H2,1-2H3 INCHIAUX=VTHVJYRXZYGARO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104756 SCANS=2322 50.01569 4716.0 51.02351 18357.0 53.039108 109582.0 55.018372 4993.0 77.021187 3384.0 77.038834 28825.0 81.033707 19921.0 95.049393 67454.0 100.338112 4577.0 105.033539 4608129.0 179.02623 7707.0 195.091217 91162.0 208.089844 4784.0 210.476425 4291.0 213.100418 3704.0 219.056152 14543.0 223.121902 4800.0 228.034042 30917.0 229.041092 59889.0 243.0569 1362164.0 261.067688 8810.0 287.583344 4908.0 309.139069 26766.0 316.075592 7919.0 318.067352 5174.0 319.086334 4482.0 327.148804 62980.0 334.098358 6012.0 335.093933 35778.0 345.160431 31960.0 349.108704 44536.0 369.090332 39725.0 381.078827 15029.0 385.086395 17872.0 391.076202 6196.0 395.094147 6534.0 402.172424 5493.0 407.093353 4928.0 421.107727 32230.0 422.118805 39516.0 437.141022 817514.0 440.128387 24422.0 454.145721 5773.0 455.151611 5196618.0 473.114349 15649.0 491.128418 3736378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104757 PEPMASS=489.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,4-dichlorophenyl)-3,3-dimethyl-10-(phenylcarbonyl)-2,3,4-trihydro-5H,11H -benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,26,31H,15-16H2,1-2H3 INCHIAUX=VTHVJYRXZYGARO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104757 SCANS=2323 52.158829 2795.0 54.382969 2715.0 54.80164 2419.0 57.144909 2432.0 92.381271 3149.0 92.505997 3130.0 92.562286 2937.0 104.281723 3148.0 148.956985 15524.0 156.632401 3164.0 170.037827 2864.0 176.251694 3422.0 182.992065 2733.0 196.076599 4081.0 204.988846 3224.0 208.461197 13961.0 216.944733 4996.0 242.037964 121316.0 279.035522 70362.0 284.108215 11419.0 284.931915 17729.0 298.087097 5749.0 312.090179 5411.0 352.921692 11334.0 354.981323 3271.0 363.258972 3385.0 390.137115 11665.0 401.129913 45293.0 402.130646 3912.0 404.975922 24808.0 434.131409 19627.0 437.105774 5462.0 438.115082 33001.0 453.137787 685770.0 468.979584 11320.0 489.114532 1353116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104758 PEPMASS=513.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,4-dichlorophenyl)-3,3-dimethyl-10-(phenylcarbonyl)-2,3,4-trihydro-5H,11H -benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,26,31H,15-16H2,1-2H3 INCHIAUX=VTHVJYRXZYGARO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104758 SCANS=2324 50.83403 2941.0 53.03912 30654.0 57.007271 15868.0 60.531811 4651.0 62.956379 3395.0 75.40007 3906.0 78.796898 3083.0 80.777779 4138.0 95.049332 13960.0 105.033524 991214.0 139.886368 3632.0 144.042221 6226.0 179.02536 4095.0 185.802322 3935.0 195.092178 25632.0 228.031784 5779.0 229.041885 7718.0 243.05687 346835.0 335.094391 41438.0 349.10733 4668.0 415.656067 4038.0 437.140961 175139.0 455.151581 582090.0 477.133362 111527.0 510.092682 6647.0 513.110474 9060248.0 531.390198 3952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104759 PEPMASS=525.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,4-dichlorophenyl)-3,3-dimethyl-10-(phenylcarbonyl)-2,3,4-trihydro-5H,11H -benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,26,31H,15-16H2,1-2H3 INCHIAUX=VTHVJYRXZYGARO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104759 SCANS=2325 54.64222 2468.0 66.74929 3246.0 69.781013 2827.0 78.303688 2623.0 83.181038 2336.0 92.386414 2877.0 104.29747 3820.0 112.985451 6028.0 174.956314 2781.0 242.037537 17217.0 279.035919 3679.0 434.129303 5649.0 438.114838 5419.0 453.137878 97845.0 489.114471 450328.0 524.983398 15512.0 525.093872 23672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104760 PEPMASS=350.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-[(4-(2-pyridyl)piperazinyl)methyl]chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(c4ccccn4)CC3)c2c1 INCHI=InChI=1S/C21H23N3O2/c1-2-16-6-7-19-18(13-16)17(14-21(25)26-19)15-23-9-11-24(12-10-23)20-5-3-4-8-22-20/h3-8,13-14H,2,9-12,15H2,1H3 INCHIAUX=OAUXOLFBALGKAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104760 SCANS=2326 50.90929 3037.0 52.930069 2695.0 55.973309 2618.0 61.457199 2805.0 78.034027 5586.0 92.882568 3003.0 94.065247 20484.0 95.060448 204989.0 96.044502 32595.0 105.044563 3269.0 107.060837 14534.0 118.646446 3451.0 119.060547 27629.0 120.068329 4549.0 121.075981 3630339.0 132.0681 3325.0 142.053024 3228.0 147.091507 309446.0 148.088379 3616.0 149.107422 21299.0 159.080383 98408.0 161.094208 30136.0 162.103058 27051.0 163.110229 12205.0 164.118286 19566.0 173.803024 3515.0 175.075684 13594.0 185.09584 3809.0 187.076096 4331.0 187.111313 4064.0 192.968826 3522.0 201.090576 5599.0 202.122574 17192.0 208.259323 3467.0 213.091293 14616.0 228.102142 4577.0 230.117279 137340.0 256.133636 46247.0 307.143738 26431.0 341.180237 44745.0 350.185699 5448157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104761 PEPMASS=372.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-[(4-(2-pyridyl)piperazinyl)methyl]chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(c4ccccn4)CC3)c2c1 INCHI=InChI=1S/C21H23N3O2/c1-2-16-6-7-19-18(13-16)17(14-21(25)26-19)15-23-9-11-24(12-10-23)20-5-3-4-8-22-20/h3-8,13-14H,2,9-12,15H2,1H3 INCHIAUX=OAUXOLFBALGKAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104761 SCANS=2327 66.70134 2154.0 71.685143 2580.0 92.37336 2420.0 104.284737 2721.0 221.645523 3381.0 318.158997 2395.0 330.048676 2861.0 372.167786 657734.0 393.161713 2495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104762 PEPMASS=507.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-5-phenyl-2-propanoylc yclohex-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C33H34N2O3/c1-3-31(36)33-30(18-25(19-32(33)37)24-12-8-5-9-13-24)34-17-16-27-22(2)35-29-15-14-26(20-28(27)29)38-21-23-10-6-4-7-11-23/h4-15,20,25,34-35H,3,16-19,21H2,1-2H3 INCHIAUX=NCNPHJFRWXRNSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104762 SCANS=2328 65.038933 6700.0 91.05423 822005.0 91.429863 3440.0 92.396683 3485.0 92.403633 4836.0 94.68721 3477.0 117.069618 197330.0 117.079109 6523.0 120.080704 14073.0 120.984756 3393.0 122.059471 6460.0 131.048935 6230.0 131.085419 4668.0 144.080902 20611.0 145.088165 49997.0 146.096268 6233.0 148.075226 14912.0 159.067413 7166.0 160.075317 281196.0 161.083603 13949.0 162.090195 7153.0 172.075439 36825.0 173.083145 1030106.0 174.090973 909047.0 186.090958 80217.0 188.106537 103860.0 200.106003 52403.0 201.114288 7325.0 208.110626 7456.0 211.098999 18992.0 212.106384 6272.0 226.121964 120919.0 234.089569 4361.0 235.098572 5138.0 236.142807 160960.0 238.121384 16328.0 242.116455 6974.0 244.132416 95475.0 249.114243 31278.0 250.122681 8748.0 252.13736 20175.0 256.13205 33578.0 264.137604 3574496.0 278.153107 230001.0 302.151428 4231.0 334.180725 5860.0 369.157837 8315.0 383.17334 15594.0 398.197784 21721.0 399.205811 13512.0 415.200623 4433.0 451.236816 2903018.0 489.254303 76631.0 507.263123 5653322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104763 PEPMASS=529.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-5-phenyl-2-propanoylc yclohex-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C33H34N2O3/c1-3-31(36)33-30(18-25(19-32(33)37)24-12-8-5-9-13-24)34-17-16-27-22(2)35-29-15-14-26(20-28(27)29)38-21-23-10-6-4-7-11-23/h4-15,20,25,34-35H,3,16-19,21H2,1-2H3 INCHIAUX=NCNPHJFRWXRNSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104763 SCANS=2329 54.961361 3075.0 59.824261 3497.0 92.393257 4304.0 104.303917 3739.0 117.132629 3100.0 133.084839 3825.0 141.175217 3212.0 151.162979 3876.0 160.075684 3754.0 161.043777 12969.0 173.083405 7839.0 182.057877 42353.0 195.064651 18995.0 224.067612 32499.0 225.52536 3217.0 236.516922 3411.0 237.074356 4130.0 249.089249 37372.0 250.083206 261516.0 262.083099 12334.0 264.098846 82216.0 265.106659 30734.0 266.11438 74977.0 266.143768 6651.0 269.064087 6950.0 278.114532 578108.0 303.617432 3467.0 409.151062 678752.0 437.180054 4773.0 438.190338 612295.0 529.245239 3853020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104764 PEPMASS=505.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-5-phenyl-2-propanoylc yclohex-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C33H34N2O3/c1-3-31(36)33-30(18-25(19-32(33)37)24-12-8-5-9-13-24)34-17-16-27-22(2)35-29-15-14-26(20-28(27)29)38-21-23-10-6-4-7-11-23/h4-15,20,25,34-35H,3,16-19,21H2,1-2H3 INCHIAUX=NCNPHJFRWXRNSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104764 SCANS=2330 73.972198 3776.0 75.064613 2670.0 103.604347 3050.0 104.311043 3256.0 120.711082 2596.0 125.179352 2610.0 158.061279 25958.0 164.927536 5429.0 171.069107 29174.0 174.955338 3124.0 186.093826 4194.0 222.506012 2822.0 226.087067 51418.0 232.913757 5101.0 240.103394 19944.0 242.118561 470718.0 242.942749 3276.0 242.986343 3958.0 254.119553 18781.0 256.134216 5504.0 300.903839 4927.0 304.985901 4514.0 354.979462 5820.0 358.16864 5062.0 368.888794 4561.0 374.988525 3493.0 378.978027 10881.0 413.18689 3438.0 414.194672 801282.0 420.969208 3417.0 444.973511 16684.0 449.224121 6409.0 464.976471 19010.0 484.980469 19005.0 504.977356 81271.0 505.249725 703719.0 847.42627 2937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104765 PEPMASS=551.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-5-phenyl-2-propanoylc yclohex-2-en-1-one CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C33H34N2O3/c1-3-31(36)33-30(18-25(19-32(33)37)24-12-8-5-9-13-24)34-17-16-27-22(2)35-29-15-14-26(20-28(27)29)38-21-23-10-6-4-7-11-23/h4-15,20,25,34-35H,3,16-19,21H2,1-2H3 INCHIAUX=NCNPHJFRWXRNSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104765 SCANS=2331 104.313057 4804.0 123.746651 2769.0 133.462845 2965.0 149.518112 2505.0 158.061142 3643.0 164.349655 2457.0 171.067856 3253.0 185.446304 3580.0 185.530487 2689.0 204.99559 2990.0 226.086411 6585.0 226.181808 2980.0 239.873795 3166.0 242.118362 65779.0 242.984848 4736.0 254.984085 3564.0 278.914246 18191.0 335.372314 2924.0 346.902618 4607.0 414.194031 95469.0 414.887604 16911.0 466.971771 33087.0 482.875946 4021.0 486.975769 4870.0 490.973022 10948.0 505.249573 329304.0 510.972534 14683.0 530.97522 16812.0 550.97876 93948.0 874.572205 3002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104766 PEPMASS=328.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(7-hydroxy-4-methyl-3,5,6,7,7a-pentahydropyrrolizinyl)methyl 2-hydroxy-3-metho xy-2-(methylethyl)butanoate, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C)C(O)(C(=O)OCC1=CC[N+]2(C)CCC(O)C12)C(C)C INCHI=InChI=1S/C17H30NO5/c1-11(2)17(21,12(3)22-5)16(20)23-10-13-6-8-18(4)9-7-14(19)15(13)18/h6,11-12,14-15,19,21H,7-10H2,1-5H3/q+1 INCHIAUX=ATTSKHOTAFAWSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104766 SCANS=2332 50.4841 3126.0 73.956688 3537.0 74.745789 2903.0 96.080917 3926.0 100.075798 13273.0 108.080673 5772.0 110.096123 18073.0 126.091499 6200.0 130.397873 2891.0 152.10675 52233.0 153.114594 88812.0 170.117294 1576161.0 309.370392 3491.0 326.682007 3552.0 328.210999 5389504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104767 PEPMASS=403.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(2-chlorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccccc2Cl)cc1 INCHI=InChI=1S/C25H23ClN2O/c1-29-19-12-10-17(11-13-19)25-24-21(20-7-3-5-9-23(20)27-24)14-15-28(25)16-18-6-2-4-8-22(18)26/h2-13,25,27H,14-16H2,1H3 INCHIAUX=BHWGEPHIBLAIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104767 SCANS=2333 60.444851 60912.0 60.841759 56947.0 63.02354 73108.0 63.39616 59146.0 66.614471 58629.0 71.408707 61615.0 89.038582 86105.0 91.054642 97125.0 93.249069 71351.0 104.324303 75846.0 121.064774 6408687.0 125.015297 49755748.0 129.383255 73372.0 130.064957 304254.0 130.396591 77276.0 132.883408 58313.0 133.064041 68651.0 136.264923 72191.0 138.854095 64338.0 142.064835 99158.0 144.08075 5059992.0 145.06488 87069.0 147.080566 478618.0 154.041779 73995888.0 156.080841 970131.0 166.042496 104774.0 204.081192 103785.0 205.088409 69822.0 217.089951 118497.0 218.096603 1074806.0 219.103363 584934.0 220.076645 73675.0 230.097992 102396.0 232.10939 76601.0 233.095688 117726.0 234.091522 351510.0 235.09877 1629895.0 236.106857 13190626.0 248.107101 534337.0 249.113571 313305.0 250.122482 147670432.0 251.149399 94320.0 254.073074 394951.0 262.122253 1982079.0 264.138062 13858606.0 268.087341 732794.0 272.084259 593515.0 343.816467 74977.0 360.114746 679697.0 374.130341 154605.0 386.126556 111807.0 403.156677 69804696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104768 PEPMASS=344.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,7-diethoxy(1,2,3,4-tetrahydroisoquinolyl))-6-methoxyphenol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1cccc(OC)c1O)NCC2 INCHI=InChI=1S/C20H25NO4/c1-4-24-17-11-13-9-10-21-19(15(13)12-18(17)25-5-2)14-7-6-8-16(23-3)20(14)22/h6-8,11-12,19,21-22H,4-5,9-10H2,1-3H3 INCHIAUX=YLSVTPWSJHSAGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104768 SCANS=2334 53.986359 5537.0 58.881981 6901.0 59.6516 5776.0 65.039078 11341.0 77.039062 8916.0 78.096588 6922.0 79.054359 45970.0 81.070122 120630.0 82.397629 7523.0 91.054314 103099.0 94.041237 32055.0 95.150307 6588.0 97.027924 9456.0 106.065033 8012.0 107.049171 121903.0 109.064812 186022.0 118.065063 174835.0 119.049141 38147.0 121.064461 12693.0 122.035957 49554.0 123.044113 95747.0 125.059624 14048.0 131.049179 86046.0 131.071991 6631.0 131.085159 7820.0 133.064362 12268.0 134.060104 150994.0 135.044357 69823.0 135.069946 6932.0 135.080276 49357.0 136.075958 9023.0 137.059708 9329797.0 145.06456 46643.0 146.059921 365212.0 147.043961 185429.0 147.067596 44423.0 147.080154 25765.0 148.075317 31516.0 149.059509 34992.0 149.096069 11250.0 150.054871 42138.0 150.066788 8365.0 150.091354 7725.0 151.075287 444257.0 152.070526 1744119.0 153.090073 12991.0 157.064896 33256.0 159.080093 38594.0 161.059647 534663.0 162.055252 53765.0 162.091248 41407.0 163.062439 13011.0 163.075272 218054.0 163.099182 29118.0 164.070175 68487.0 165.06813 15343.0 165.090942 818903.0 174.067322 135293.0 174.091156 177456.0 175.075394 255722.0 175.099091 2610014.0 176.106628 58430.0 177.090591 47076.0 178.086151 559556.0 179.092957 177903.0 179.106674 468509.0 180.101761 100876.0 181.064941 9134.0 183.081238 11365.0 189.092163 68106.0 190.085907 34694.0 191.090866 207567.0 191.108475 75525.0 192.101639 139767.0 193.06488 84031.0 193.122162 181669.0 194.072586 9124.0 195.078995 11543.0 197.095169 15092.0 203.106583 676992.0 204.114182 33873.0 207.125214 1186906.0 208.133087 5559943.0 210.067154 30578.0 211.075104 116995.0 218.117218 35170.0 220.133026 2591381.0 221.058975 108826.0 221.097015 15021.0 222.066925 33512.0 223.074677 10551.0 225.091003 241699.0 227.067886 11816.0 237.088806 10336.0 238.061768 35037.0 239.069931 151479.0 239.106247 176434.0 240.076324 8930.0 241.085587 41867.0 243.100922 30418.0 249.090118 27025.0 250.098038 16216.0 252.078568 13068.0 253.085556 671922.0 253.116486 31265.0 254.092789 41832.0 255.06636 14431.0 255.100845 47929.0 266.09314 28316.0 267.101105 472577.0 267.137268 300693.0 268.109436 14920.0 269.080353 114160.0 269.116638 36468.0 270.087738 98131.0 270.119263 13738.0 271.095856 166801.0 271.132355 52627.0 273.111969 8322.0 281.117126 82672.0 282.124542 808143.0 283.096222 75149.0 283.128723 15564.0 284.104919 30298.0 285.113281 12948.0 287.128723 80095.0 294.146393 9783.0 295.132751 408582.0 296.139984 44235.0 297.111359 14902.0 297.148682 36410.0 298.119629 550386.0 299.127502 833719.0 299.162933 64036.0 300.122406 25654.0 301.144409 85664.0 312.13443 30588.0 314.134827 14483.0 315.156555 142899.0 316.150726 8235.0 325.144379 11001.0 327.158661 4525114.0 329.163757 14849.0 342.543854 30075.0 343.172943 10777.0 344.185181 34619488.0 345.83844 28729.0 345.880829 8015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104769 PEPMASS=687.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,7-diethoxy(1,2,3,4-tetrahydroisoquinolyl))-6-methoxyphenol CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1cccc(OC)c1O)NCC2 INCHI=InChI=1S/C20H25NO4/c1-4-24-17-11-13-9-10-21-19(15(13)12-18(17)25-5-2)14-7-6-8-16(23-3)20(14)22/h6-8,11-12,19,21-22H,4-5,9-10H2,1-3H3 INCHIAUX=YLSVTPWSJHSAGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104769 SCANS=2335 50.762348 3216.0 64.985527 3679.0 66.741707 3062.0 92.374893 4461.0 93.949181 3910.0 137.059753 243544.0 142.024094 4193.0 146.060181 4860.0 151.075073 4148.0 152.070953 44577.0 161.059357 5935.0 165.091171 8082.0 175.074936 7610.0 175.099121 50846.0 178.086121 6179.0 179.106934 20440.0 193.121918 6764.0 203.10704 18651.0 207.125427 35631.0 208.133133 150697.0 220.133133 73157.0 253.085938 14776.0 267.102875 3953.0 267.138092 4967.0 281.117004 4153.0 282.123871 27732.0 295.133575 12312.0 298.119965 16604.0 299.127472 28152.0 327.15921 105415.0 344.185394 2074327.0 416.128174 3343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104770 PEPMASS=273.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(5-methyl(2-thienyl))prop-2-en-1-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C15H12O3S/c1-10-2-4-12(19-10)5-6-13(16)11-3-7-14-15(8-11)18-9-17-14/h2-8H,9H2,1H3/b6-5+ INCHIAUX=ABKGDSFSFZQWJG-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104770 SCANS=2336 50.21912 2392.0 53.317162 2833.0 61.179039 2200.0 63.865379 2367.0 79.054657 3245.0 81.317383 2631.0 82.404182 2892.0 109.26088 2747.0 111.04287 2398.0 123.026321 85711.0 144.565796 2346.0 149.023422 90126.0 151.021332 797168.0 155.975037 3359.0 175.038651 13855.0 203.885803 2646.0 225.037796 5540.0 231.430237 2732.0 238.448212 4638.0 243.047165 9174.0 245.063461 3390.0 271.889221 2869.0 273.057861 1201173.0 273.167419 15297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104771 PEPMASS=404.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzimidazol-2-ylthio-6-chloro-4-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc2ccccc2[nH]1 INCHI=InChI=1S/C22H14ClN3OS/c23-14-10-11-16-15(12-14)19(13-6-2-1-3-7-13)20(21(27)24-16)28-22-25-17-8-4-5-9-18(17)26-22/h1-12H,(H,24,27)(H,25,26) INCHIAUX=PQAUGJLQCACEJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104771 SCANS=2337 51.922272 3460.0 51.930271 3121.0 70.805069 3372.0 75.228973 2787.0 77.790352 3073.0 102.033897 3317.0 104.287643 3746.0 119.060417 214817.0 122.005836 5270.0 137.43808 3044.0 137.828171 3125.0 141.745651 3215.0 146.841263 3556.0 149.01683 327537.0 150.024887 12771.0 167.027481 3626.0 173.858124 3023.0 190.042526 15817.0 190.064667 3321.0 233.029114 11560.0 235.044189 60244.0 238.041763 4247.0 251.040039 41453.0 255.044678 47263.0 256.052124 804134.0 267.998596 6592.0 270.01358 103591.0 286.008453 481507.0 389.33963 3020.0 403.056854 5260.0 404.061493 4774766.0 406.172668 3202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104772 PEPMASS=402.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-benzimidazol-2-ylthio-6-chloro-4-phenylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc2ccccc2[nH]1 INCHI=InChI=1S/C22H14ClN3OS/c23-14-10-11-16-15(12-14)19(13-6-2-1-3-7-13)20(21(27)24-16)28-22-25-17-8-4-5-9-18(17)26-22/h1-12H,(H,24,27)(H,25,26) INCHIAUX=PQAUGJLQCACEJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104772 SCANS=2338 52.536049 2989.0 57.975121 37601.0 60.04974 3169.0 61.98761 5281.0 73.9701 3107.0 76.048424 2705.0 82.41983 3537.0 83.426292 3131.0 92.992218 3157.0 104.310364 3439.0 117.046181 24090.0 121.072906 2808.0 124.850723 2800.0 129.975555 22268.0 148.009872 7200.0 149.016998 15950.0 158.009308 3986.0 214.032181 4049.0 226.042984 232788.0 254.038147 76043.0 342.079498 16305.0 359.041748 18727.0 366.069763 3337.0 383.029266 18876.0 384.037079 840709.0 402.047668 4195247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104773 PEPMASS=426.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzimidazol-2-ylthio-6-chloro-4-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc2ccccc2[nH]1 INCHI=InChI=1S/C22H14ClN3OS/c23-14-10-11-16-15(12-14)19(13-6-2-1-3-7-13)20(21(27)24-16)28-22-25-17-8-4-5-9-18(17)26-22/h1-12H,(H,24,27)(H,25,26) INCHIAUX=PQAUGJLQCACEJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104773 SCANS=2339 56.50248 2798.0 89.831932 2753.0 92.379578 4126.0 97.161369 3047.0 104.288277 3218.0 106.778236 3412.0 111.285583 3392.0 118.656616 3504.0 130.063171 3393.0 148.421371 3271.0 231.918503 3122.0 240.366745 2738.0 250.78511 3108.0 423.283966 2695.0 426.043243 3917635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104774 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104774 SCANS=2340 61.78067 2717.0 63.023571 3895.0 65.002853 34892.0 65.906754 2493.0 66.74968 3396.0 70.022537 3291.0 80.096497 2671.0 83.013657 16782.0 91.816689 2899.0 97.653381 2880.0 99.987007 2619.0 107.013893 102680.0 117.03511 11279.0 119.050201 5525.0 123.008904 15586.0 125.02449 3111.0 129.416626 3117.0 131.96637 2824.0 136.227249 2792.0 149.024323 13792.0 151.00383 623465.0 157.06572 16221.0 159.045563 32518.0 161.024429 14031.0 169.065933 5296.0 172.885681 3829.0 181.066284 9651.0 183.044998 30575.0 185.024704 21208.0 197.060883 19176.0 200.881927 22821.0 201.055923 62532.0 207.045288 5583.0 215.161911 2550.0 225.055832 128503.0 226.440704 2677.0 227.034821 15259.0 251.035309 11550.0 267.891632 3086.0 269.045807 3241492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104775 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104775 SCANS=2341 60.530781 3560.0 76.22654 3623.0 78.513657 3100.0 82.386627 4124.0 91.054527 52598.0 92.369423 6264.0 118.64183 3874.0 119.049294 72627.0 121.028702 15713.0 136.196777 3710.0 153.018295 1348968.0 163.039322 4235.0 187.038071 3509.0 229.050018 6023.0 243.065353 15976.0 269.907654 8547.0 270.05246 14691.0 271.059906 16653544.0 272.219269 14007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104776 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104776 SCANS=2342 50.22892 2260.0 53.493561 1947.0 59.1152 2381.0 64.921822 2342.0 69.236282 2541.0 70.159447 2380.0 73.959259 2313.0 78.13044 2268.0 87.010513 2691.0 107.013878 4793.0 151.00383 85785.0 172.88623 10104.0 183.043808 2861.0 200.880981 67717.0 201.05574 5499.0 201.150238 2945.0 207.596313 5187.0 207.620819 11169.0 225.056152 20068.0 269.045685 721289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104777 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104777 SCANS=2343 50.309719 2811.0 63.337269 3351.0 68.836212 2930.0 84.959686 4583.0 91.054207 23284.0 116.209511 2770.0 119.049263 32169.0 121.028267 4556.0 142.046844 3672.0 153.018021 634713.0 243.064545 5380.0 247.902374 3185.0 269.904633 7985.0 270.052216 4795.0 271.059509 8278957.0 272.217712 16280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104778 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104778 SCANS=2344 57.600441 2234.0 59.758911 2618.0 72.918922 2727.0 73.623154 2639.0 84.329521 2342.0 92.383186 3034.0 151.003845 13626.0 183.574768 2489.0 269.045746 278012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104779 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104779 SCANS=2345 60.245319 2386.0 60.544651 3156.0 82.407089 2573.0 92.389771 3377.0 100.9142 2545.0 104.296669 3330.0 118.67131 3259.0 151.003677 4868.0 157.331253 2811.0 248.675613 2864.0 269.045746 131264.0 276.042389 2621.0 338.893188 2624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104780 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCc2ccccc2O)cc1OC INCHI=InChI=1S/C19H23NO4/c1-23-17-9-7-14(13-18(17)24-2)11-12-20-19(22)10-8-15-5-3-4-6-16(15)21/h3-7,9,13,21H,8,10-12H2,1-2H3,(H,20,22) INCHIAUX=KUTONBDGRNESMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104780 SCANS=2346 55.01828 7751.0 76.828583 3225.0 77.039482 4051.0 79.054649 4901.0 80.608879 2866.0 83.212936 3243.0 85.140862 3501.0 91.054138 5376.0 93.069794 6056.0 103.054123 12488.0 105.069893 36177.0 107.049004 528997.0 120.05719 3953.0 121.064636 634471.0 131.049744 3612.0 133.064362 37862.0 134.072647 22022.0 135.080338 26845.0 138.067459 53434.0 149.059464 286268.0 150.067307 269125.0 150.090927 14657.0 165.090836 6621025.0 168.101334 4094.0 182.117325 2903674.0 192.101822 4600.0 212.942535 4199.0 312.157227 15331.0 313.14328 6093.0 330.169098 2886524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104781 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCc2ccccc2O)cc1OC INCHI=InChI=1S/C19H23NO4/c1-23-17-9-7-14(13-18(17)24-2)11-12-20-19(22)10-8-15-5-3-4-6-16(15)21/h3-7,9,13,21H,8,10-12H2,1-2H3,(H,20,22) INCHIAUX=KUTONBDGRNESMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104781 SCANS=2347 58.029289 26412.0 61.987919 3005.0 73.958366 3074.0 76.979477 3234.0 86.402687 2737.0 92.385201 2730.0 93.034348 2895.0 95.26516 2880.0 119.050133 199452.0 121.029297 32038.0 121.065941 15323.0 122.037216 75473.0 123.008957 2670.0 124.016457 14535.0 127.712936 2513.0 136.016251 3868.0 136.052948 19077.0 137.024384 33613.0 137.035049 3655.0 137.060226 2926.0 145.419708 2688.0 146.061081 42713.0 147.045105 959011.0 153.017731 2817.0 154.027252 37513.0 164.07164 542570.0 168.04306 7107.0 191.946838 6376.0 242.98793 2846.0 243.989426 13412.0 313.13208 204357.0 328.155548 3389148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104782 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCc2ccccc2O)cc1OC INCHI=InChI=1S/C19H23NO4/c1-23-17-9-7-14(13-18(17)24-2)11-12-20-19(22)10-8-15-5-3-4-6-16(15)21/h3-7,9,13,21H,8,10-12H2,1-2H3,(H,20,22) INCHIAUX=KUTONBDGRNESMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104782 SCANS=2348 59.16032 2993.0 67.611153 2796.0 68.497429 2818.0 74.724449 2903.0 82.997467 2987.0 134.912354 3661.0 136.688797 2788.0 171.041245 17838.0 173.375473 3329.0 204.099243 44905.0 211.542831 4998.0 281.540894 3694.0 334.140045 18189.0 337.128113 16775.0 352.151093 11453116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104783 PEPMASS=364.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCc2ccccc2O)cc1OC INCHI=InChI=1S/C19H23NO4/c1-23-17-9-7-14(13-18(17)24-2)11-12-20-19(22)10-8-15-5-3-4-6-16(15)21/h3-7,9,13,21H,8,10-12H2,1-2H3,(H,20,22) INCHIAUX=KUTONBDGRNESMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104783 SCANS=2349 60.93771 2173.0 61.495121 2185.0 79.915649 2060.0 82.402603 4254.0 92.379784 3200.0 147.044968 24191.0 164.071609 17393.0 182.516281 2383.0 185.397552 2757.0 245.129669 2246.0 267.690979 2210.0 313.132904 4507.0 328.155243 201685.0 364.136688 3023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104784 PEPMASS=430.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Benzylcanadine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3cc4c(cc3C1C2)OCO4 INCHI=InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3 INCHIAUX=SKWMDAJIQZJZKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104784 SCANS=2350 53.985031 2982.0 70.202187 3589.0 71.059189 3619.0 91.054314 22178.0 92.367813 4038.0 105.069794 21866.0 131.048996 22261.0 135.04361 15396.0 136.052292 4602.0 139.738785 3339.0 148.051529 6270.0 149.059494 77301.0 151.075241 19043.0 157.961197 4339.0 161.059601 86727.0 167.08493 3974.0 173.05983 6146.0 174.054596 69488.0 175.0616 5319.0 176.07045 3753875.0 178.085663 6193.0 189.07814 16771.0 190.085541 5138.0 211.314255 5515.0 233.094452 12168.0 234.104507 24397.0 235.075668 4208.0 237.0914 24788.0 250.098862 69249.0 265.122772 60679.0 275.073486 4662.0 291.100494 4678.0 304.108063 13917.0 306.113464 6153.0 307.095337 31314.0 308.127014 83392.0 310.108673 14430.0 322.119019 92055.0 324.123077 48350.0 338.137878 435907.0 339.144592 6217.0 342.130096 3541.0 382.157288 7948.0 383.163971 14477.0 384.139496 5139.0 400.148407 4730.0 413.173767 21288.0 414.168091 7480.0 415.179016 6897.0 430.200562 8380030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104785 PEPMASS=429.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Benzylcanadine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3cc4c(cc3C1C2)OCO4 INCHI=InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3 INCHIAUX=SKWMDAJIQZJZKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104785 SCANS=2351 61.074181 3095.0 65.100357 2427.0 67.656792 2823.0 70.484413 2483.0 154.859955 3030.0 176.070724 28277.0 202.56514 2921.0 291.663269 3294.0 322.104462 13247.0 323.108795 14962.0 336.122406 164805.0 336.169006 6229.0 337.126465 539463.0 338.133636 269298.0 338.181488 3206.0 429.188446 2478737.0 430.199921 86992.0 500.702179 2931.0 542.380859 2830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104786 PEPMASS=290.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxy-6-methylpyrimidin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1 INCHI=InChI=1S/C14H15N3O2S/c1-9-3-5-11(6-4-9)16-13(19)8-20-14-15-10(2)7-12(18)17-14/h3-7H,8H2,1-2H3,(H,16,19)(H,15,17,18) INCHIAUX=ODYNSZFZACLFPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104786 SCANS=2352 51.23637 3404.0 51.26923 3170.0 55.018471 13797.0 57.287949 3746.0 67.018448 4336.0 68.495659 2990.0 73.90448 3666.0 93.057487 5262.0 96.044563 1402473.0 108.080818 818101.0 120.080757 52250.0 125.999947 4769.0 143.027435 230811.0 148.07515 15305.0 155.02742 3237747.0 157.043533 5397.0 183.022354 14469142.0 211.367264 4609.0 225.72847 4033.0 248.085648 7109.0 272.084167 41494.0 290.09552 1062725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104787 PEPMASS=288.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxy-6-methylpyrimidin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1 INCHI=InChI=1S/C14H15N3O2S/c1-9-3-5-11(6-4-9)16-13(19)8-20-14-15-10(2)7-12(18)17-14/h3-7H,8H2,1-2H3,(H,16,19)(H,15,17,18) INCHIAUX=ODYNSZFZACLFPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104787 SCANS=2353 53.10503 2774.0 57.97509 56579.0 72.974861 5946.0 73.95871 2832.0 75.202003 2688.0 82.402977 3428.0 84.990738 3142.0 107.025146 12957.0 109.040619 36751.0 114.985588 12888.0 118.658287 3695.0 125.035507 27660.0 131.061356 347489.0 141.012802 316785.0 153.013107 3927.0 155.028503 285370.0 181.00795 66179.0 209.103546 3005.0 211.959534 2745.0 213.279755 4494.0 214.098831 4320114.0 214.921753 3571.0 242.007355 3316.0 244.091339 23888.0 288.08139 832017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104788 PEPMASS=312.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxy-6-methylpyrimidin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1 INCHI=InChI=1S/C14H15N3O2S/c1-9-3-5-11(6-4-9)16-13(19)8-20-14-15-10(2)7-12(18)17-14/h3-7H,8H2,1-2H3,(H,16,19)(H,15,17,18) INCHIAUX=ODYNSZFZACLFPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104788 SCANS=2354 92.370918 3203.0 133.037491 15184.0 147.361053 3008.0 177.009354 28332.0 179.024612 36765.0 179.951691 3603.0 202.029495 20454.0 204.046005 14324.0 205.004303 779044.0 238.094284 29167.0 246.031189 3417.0 260.935547 4536.0 288.927704 28059.0 305.506927 3655.0 310.656219 4269.0 312.077454 8549077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104789 PEPMASS=577.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxy-6-methylpyrimidin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1 INCHI=InChI=1S/C14H15N3O2S/c1-9-3-5-11(6-4-9)16-13(19)8-20-14-15-10(2)7-12(18)17-14/h3-7H,8H2,1-2H3,(H,16,19)(H,15,17,18) INCHIAUX=ODYNSZFZACLFPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104789 SCANS=2355 53.047001 2962.0 57.97522 2583.0 89.962761 2715.0 101.955261 2906.0 112.861511 2768.0 131.061508 6633.0 141.012817 13630.0 154.406357 3302.0 155.028122 5583.0 172.054886 2914.0 174.955658 3151.0 189.434265 3452.0 214.098801 171571.0 288.08139 234003.0 304.91272 4080.0 452.944702 3017.0 522.092224 3835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104790 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(-)-Eburnamonine ; (3a,16a)-Eburnamenin-14(15H)-one; 16-oxoeburnane; vincamone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18?,19-/m0/s1 INCHIAUX=WYJAPUKIYAZSEM-GGYWPGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104790 SCANS=2356 56.05011 21281.0 58.065781 32450.0 64.246811 4269.0 68.050201 8841.0 68.971909 4388.0 70.065483 602590.0 72.081284 22456.0 81.070183 5606.0 82.065552 23770.0 83.049393 5571.0 83.073303 71268.0 84.080978 693933.0 95.085777 10643.0 95.573433 4116.0 96.081299 5773.0 98.096581 31134.0 107.08577 20062.0 110.096848 11851.0 111.080704 4872.0 119.085327 6446.0 122.059952 21500.0 122.096481 41657.0 124.07576 124995.0 124.111839 8961.0 130.065155 24307.0 132.080338 56147.0 133.064224 39532.0 134.097198 5183.0 135.079987 10924.0 136.112473 7646.0 138.091568 30494.0 144.080734 301239.0 146.095978 39135.0 147.079605 5811.0 150.09111 140178.0 152.106918 296683.0 156.079346 6937.0 158.059128 8073.0 158.096786 43635.0 164.107086 28161.0 168.081024 19257.0 170.060791 10467.0 170.095566 6917.0 171.091446 6070.0 172.074173 5384.0 172.111572 41013.0 174.093475 5174.0 180.080658 8965.0 181.089691 8981.0 182.097046 19444.0 184.077011 38777.0 184.111786 26133.0 185.105988 8305.0 186.126556 5225.0 194.096909 10393.0 196.074905 65423.0 196.111038 8062.0 197.083038 126730.0 198.092896 36264.0 198.127731 29283.0 208.112335 21120.0 210.08963 44984.0 210.125824 36225.0 211.09845 17735.0 212.105972 91263.0 222.091263 19633.0 222.128418 69520.0 223.099976 47320.0 224.106491 99874.0 224.131622 97356.0 225.114334 99634.0 225.136719 10440.0 226.122406 645670.0 228.138916 10132.0 234.987366 25998.0 235.098465 48200.0 236.103088 14576.0 236.14328 153156.0 237.11496 89553.0 238.122314 1939115.0 238.156158 77145.0 240.138657 27792.0 248.141556 8869.0 249.114395 121263.0 250.127975 12829.0 250.159058 35735.0 252.13765 536832.0 253.169449 860414.0 263.127777 7661.0 264.137756 564877.0 266.153931 1766428.0 267.152283 7918.0 267.186066 22151.0 268.167297 9101.0 277.17157 11416.0 278.153442 290056.0 293.163635 6861.0 293.836914 9820.0 293.874176 26273.0 294.173889 8877.0 295.179993 34179644.0 296.493683 28146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104791 PEPMASS=353.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-(2-oxo-4-propylchromen-7-yloxy)-2-phenylacetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(=O)oc2cc(OC(C(=O)OC)c3ccccc3)ccc12 INCHI=InChI=1S/C21H20O5/c1-3-7-15-12-19(22)26-18-13-16(10-11-17(15)18)25-20(21(23)24-2)14-8-5-4-6-9-14/h4-6,8-13,20H,3,7H2,1-2H3 INCHIAUX=IDYQRTRHYWQKKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104791 SCANS=2357 50.46814 3190.0 52.87085 3039.0 53.03907 4432.0 54.275452 2825.0 68.150032 3109.0 76.321243 3633.0 82.401031 3254.0 91.054413 67448.0 92.377647 4415.0 93.070183 17497.0 105.03347 21904.0 118.041283 52518.0 118.65731 5375.0 121.06488 2169709.0 131.049835 4056.0 135.080353 3377.0 148.051819 35816.0 149.059814 951260.0 150.067856 62173.0 159.080338 3546.0 161.05925 4183.0 176.082474 4583.0 187.075867 13230.0 204.078033 206117.0 205.086243 15874.0 209.133316 4256.0 215.069321 5973.0 223.076706 4583.0 232.088867 3104.0 237.127701 7017.0 243.065598 5387.0 250.098694 17650.0 251.072311 3417.0 265.122009 105141.0 292.109528 18393.0 293.116943 1354941.0 294.126129 6466.0 321.111603 133913.0 333.074646 4051.0 353.138123 5560178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104792 PEPMASS=375.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-(2-oxo-4-propylchromen-7-yloxy)-2-phenylacetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(=O)oc2cc(OC(C(=O)OC)c3ccccc3)ccc12 INCHI=InChI=1S/C21H20O5/c1-3-7-15-12-19(22)26-18-13-16(10-11-17(15)18)25-20(21(23)24-2)14-8-5-4-6-9-14/h4-6,8-13,20H,3,7H2,1-2H3 INCHIAUX=IDYQRTRHYWQKKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104792 SCANS=2358 53.234131 2446.0 55.791451 2598.0 69.366333 2343.0 75.49897 2640.0 98.731812 3090.0 120.616341 2903.0 127.078903 3886.0 154.140015 2877.0 172.049271 28668.0 203.29071 2647.0 211.018051 2869.0 214.929306 3372.0 226.060349 54387.0 267.086578 5381.0 343.093201 4941.0 375.120239 3355886.0 393.130554 135994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104793 PEPMASS=351.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-(2-oxo-4-propylchromen-7-yloxy)-2-phenylacetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(=O)oc2cc(OC(C(=O)OC)c3ccccc3)ccc12 INCHI=InChI=1S/C21H20O5/c1-3-7-15-12-19(22)26-18-13-16(10-11-17(15)18)25-20(21(23)24-2)14-8-5-4-6-9-14/h4-6,8-13,20H,3,7H2,1-2H3 INCHIAUX=IDYQRTRHYWQKKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104793 SCANS=2359 53.353481 2227.0 54.030441 2334.0 54.529419 2226.0 54.879238 2077.0 55.176231 2336.0 71.400993 2215.0 84.16362 2356.0 104.313889 2823.0 108.990219 3158.0 109.130074 2739.0 110.740013 2422.0 146.960953 4606.0 219.081894 3608.0 232.054459 3976.0 232.089355 4965.0 247.112625 13184.0 262.063843 5428.0 264.989349 2742.0 266.986176 2935.0 275.107574 9090.0 276.044708 3413.0 290.058533 54151.0 291.066559 4121.0 291.102631 79701.0 310.979462 5302.0 319.097656 1083347.0 330.979431 23110.0 350.988922 67900.0 351.123901 292247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104794 PEPMASS=371.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCCN=c1[nH]c(-c2ccccc2)nc2ccccc12)c1cccnc1 INCHI=InChI=1S/C22H18N4O2/c27-22(17-9-6-12-23-15-17)28-14-13-24-21-18-10-4-5-11-19(18)25-20(26-21)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,24,25,26) INCHIAUX=BXYRCDZUINXBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104794 SCANS=2360 59.528969 3799.0 73.946777 3661.0 78.034172 31493.0 80.04969 97342.0 96.044289 4143.0 105.044601 6249.0 106.028709 314427.0 124.039307 1842802.0 136.208237 3948.0 137.617493 3786.0 150.054932 894856.0 205.075714 141852.0 207.09166 21675.0 221.107178 135356.0 223.086273 5686.0 246.101486 5769.0 247.11116 9153.0 248.117996 5745828.0 369.310364 13464.0 370.140747 5716.0 371.14975 12339167.0 373.001404 12494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104795 PEPMASS=186.079 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCCN=c1[nH]c(-c2ccccc2)nc2ccccc12)c1cccnc1 INCHI=InChI=1S/C22H18N4O2/c27-22(17-9-6-12-23-15-17)28-14-13-24-21-18-10-4-5-11-19(18)25-20(26-21)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,24,25,26) INCHIAUX=BXYRCDZUINXBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104795 SCANS=2361 78.034203 6152.0 79.041924 4525.0 80.044739 6196.0 80.049744 106812.0 84.673264 2906.0 92.381821 3388.0 96.044388 61664.0 106.357826 3306.0 122.02301 3551.0 124.039307 6378423.0 124.562782 14134.0 125.042801 209011.0 133.964767 5218.0 140.03476 3308.0 146.071014 5533.0 186.078674 132221.0 186.117859 6477.0 186.185455 6814.0 186.580078 20315.0 205.075821 236749.0 206.079437 19138.0 207.091721 34099.0 220.099091 20664.0 221.107193 242492.0 222.11084 20865.0 247.112137 5971.0 248.117981 5442098.0 249.121231 545785.0 370.538483 3529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104796 PEPMASS=369.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCCN=c1[nH]c(-c2ccccc2)nc2ccccc12)c1cccnc1 INCHI=InChI=1S/C22H18N4O2/c27-22(17-9-6-12-23-15-17)28-14-13-24-21-18-10-4-5-11-19(18)25-20(26-21)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,24,25,26) INCHIAUX=BXYRCDZUINXBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104796 SCANS=2362 55.370331 2634.0 63.75808 2635.0 66.751602 2591.0 73.962082 2704.0 78.034683 29333.0 82.406731 3435.0 86.24929 2643.0 94.029877 11148.0 100.96302 2611.0 122.024834 2831952.0 153.74408 2687.0 164.9272 5071.0 174.956039 3169.0 196.611267 2670.0 232.914215 4021.0 302.461121 3681.0 368.977478 3688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104797 PEPMASS=405.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCCN=c1[nH]c(-c2ccccc2)nc2ccccc12)c1cccnc1 INCHI=InChI=1S/C22H18N4O2/c27-22(17-9-6-12-23-15-17)28-14-13-24-21-18-10-4-5-11-19(18)25-20(26-21)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,24,25,26) INCHIAUX=BXYRCDZUINXBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104797 SCANS=2363 57.436779 2084.0 122.024757 186575.0 146.050415 2192.0 156.99646 2242.0 157.98909 2708.0 185.416122 3666.0 268.867645 5257.0 369.134003 16004.0 405.110931 13249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104798 PEPMASS=270.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1ccccc1)NCC2 INCHI=InChI=1S/C17H19NO2/c1-19-15-10-13-8-9-18-17(12-6-4-3-5-7-12)14(13)11-16(15)20-2/h3-7,10-11,17-18H,8-9H2,1-2H3 INCHIAUX=GZGZWZVAJDFXJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104798 SCANS=2364 53.12254 3991.0 65.038986 9100.0 73.257584 4024.0 73.963913 3989.0 75.044342 54439.0 91.054298 3058110.0 105.069702 98956.0 106.065002 298167.0 115.054108 587740.0 117.069878 21143.0 118.064903 15213.0 121.065048 5661.0 125.059288 33607.0 129.069702 60088.0 131.084961 5672.0 132.080658 90671.0 133.065521 8029.0 134.073334 4419.0 136.051559 9778.0 137.059326 84305.0 138.068085 36871.0 145.065552 6586.0 146.059998 6683.0 147.067368 15818.0 148.075775 5023.0 150.067413 89590.0 151.061508 5555.0 151.075211 167354.0 151.088257 7770.0 160.051712 9695.0 160.076126 33659.0 161.060059 11960.0 161.083206 290312.0 162.067566 21533.0 164.054398 7196.0 164.070267 285439.0 165.09079 865891.0 175.07486 130446.0 175.090591 6970.0 177.078506 21295.0 178.078506 39033.0 179.093872 2369525.0 181.101791 6930.0 188.08316 23422.0 190.085953 5983.0 191.085571 20919.0 192.101761 253461.0 193.101257 57235.0 194.072891 24577.0 195.080154 25661.0 196.088379 6010.0 206.072083 69085.0 207.080124 47353.0 208.089813 28859.0 209.095093 77600.0 210.10405 37383.0 221.095444 192341.0 222.103516 1382965.0 223.074478 57386.0 223.111588 29292.0 224.083847 16582.0 225.091324 17157.0 226.099472 35632.0 227.105728 89422.0 237.092468 7260.0 238.098358 450563.0 238.121002 31981.0 239.106033 160240.0 241.121796 604469.0 244.393845 6141.0 246.895844 9361.0 247.025467 7481.0 251.106216 65096.0 253.121811 5308221.0 255.125336 25596.0 270.148254 15335800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104799 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-1-(methylethoxy)-4-(1,2,3,4-tetrahydrobeta-carbolinyl)benzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OC(C)C INCHI=InChI=1S/C21H24N2O2/c1-13(2)25-18-9-8-14(12-19(18)24-3)20-21-16(10-11-22-20)15-6-4-5-7-17(15)23-21/h4-9,12-13,20,22-23H,10-11H2,1-3H3 INCHIAUX=KQCQEDQQQAKBDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104799 SCANS=2365 53.580978 3964.0 55.393581 3918.0 55.679821 4484.0 60.307049 3828.0 60.533508 3971.0 69.161926 4279.0 70.847969 3614.0 73.946548 5419.0 99.04454 4353.0 104.279312 4715.0 107.129013 3513.0 110.249748 4307.0 121.064621 8636.0 130.065033 248989.0 136.197556 4668.0 137.059616 2695073.0 144.080658 303975.0 149.095779 18056.0 152.070419 59412.0 154.064835 61953.0 156.06752 8962.0 161.059464 126889.0 171.091431 756454.0 172.111816 234740.0 177.090576 113895.0 179.10643 1903449.0 180.08075 7849.0 192.080978 18882.0 194.117538 63198.0 204.081879 6339.0 206.096176 411961.0 208.133774 8109.0 217.08786 7026.0 218.096085 89771.0 219.068344 8355.0 220.075043 60873.0 220.13327 35720.0 221.082565 5861.0 232.074341 9397.0 233.083145 23939.0 234.090836 425932.0 235.099838 38130.0 236.070694 21759.0 237.07782 53733.0 239.103729 4341.0 246.091019 134358.0 247.09906 35760.0 248.106796 36533.0 249.086868 5300.0 249.113571 19424.0 249.143555 5644.0 250.085983 25176.0 251.093735 208141.0 252.101456 3533447.0 262.084717 8612.0 263.092682 91433.0 264.100464 43690.0 265.109222 23829.0 266.117065 5374818.0 276.101105 17678.0 276.135773 5785.0 277.110474 5958.0 278.08078 10040.0 278.116913 762534.0 294.148163 5363104.0 295.142548 31504.0 295.463715 5105.0 308.163788 3737792.0 320.163696 2090252.0 337.190338 3511450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104800 PEPMASS=403.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-chlorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C25H23ClN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=BYZPHLHEULUCKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104800 SCANS=2366 60.176189 3557.0 75.760048 3759.0 82.403107 5518.0 86.101128 3618.0 91.054153 8627.0 92.381638 3893.0 93.070107 5497.0 93.124702 3880.0 94.420593 3535.0 112.146568 4867.0 116.183777 4303.0 121.064743 872582.0 125.015221 2405910.0 127.011879 31523.0 129.070526 4766.0 130.020309 3771.0 130.065506 31929.0 135.133301 3850.0 142.065414 3792.0 144.080627 290559.0 145.064713 5510.0 147.080276 69385.0 154.041702 1612396.0 156.080643 113609.0 157.980637 3752.0 158.095825 7518.0 204.081177 6061.0 217.08847 24313.0 218.095749 77234.0 219.103775 32509.0 220.077393 5339.0 232.111404 15675.0 233.095566 8790.0 234.091095 17316.0 235.098984 97596.0 236.106735 768874.0 248.106857 39089.0 249.116791 26454.0 250.122345 7690938.0 251.149933 5905.0 254.072998 8094.0 262.122498 94798.0 264.137909 1602913.0 268.088379 23730.0 270.084869 5328.0 272.083313 66605.0 275.11908 4827.0 360.112793 26671.0 374.127625 4318.0 386.130432 20518.0 403.156403 3326720.0 407.167572 4007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104801 PEPMASS=401.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-chlorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C25H23ClN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=BYZPHLHEULUCKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104801 SCANS=2367 59.16721 2390.0 69.485939 2203.0 82.407806 2603.0 118.668022 3430.0 177.902039 2343.0 207.99765 5218.0 232.076462 34712.0 233.084763 122324.0 248.107971 60973.0 316.98526 4081.0 330.102234 2496.0 336.989136 2720.0 380.982178 3676.0 400.98465 27332.0 401.142883 407542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104802 PEPMASS=437.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-chlorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C25H23ClN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=BYZPHLHEULUCKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104802 SCANS=2368 54.12912 2681.0 73.960007 2397.0 82.407417 2259.0 92.389832 2224.0 93.363243 2405.0 104.860817 2707.0 117.951248 2462.0 118.673187 2580.0 164.928207 3426.0 185.42099 2235.0 225.631882 2244.0 266.988098 3358.0 300.902008 2793.0 332.980103 3252.0 336.623474 2367.0 352.984558 3885.0 358.963409 2470.0 436.985535 5399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104803 PEPMASS=241.157 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Emetine dihydrochloride hydrate CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18?,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-PMYVHTNPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104803 SCANS=2369 56.049889 52721.0 64.07785 4100.0 66.740463 4326.0 68.050003 4379.0 71.952148 4675.0 79.054489 6600.0 82.064842 5827.0 82.393646 4864.0 83.085564 21916.0 84.080917 53517.0 84.959808 843460.0 86.096748 5203.0 93.069687 8945.0 94.065338 7338.0 102.970016 80177.0 104.282677 5788.0 105.069672 42734.0 107.04892 3736.0 108.080467 24620.0 109.088547 9107.0 110.096283 841529.0 111.099777 26065.0 111.677391 3201.0 112.111832 8861.0 118.040573 6367.0 119.085983 5841.0 120.056686 4870.0 120.980797 8065.0 121.064827 6962.0 122.096321 8320.0 124.111717 22358.0 131.085602 6511.0 133.064636 49077.0 134.072311 22521.0 134.095932 7322.0 134.978256 9099.0 135.043976 6949.0 135.080002 23731.0 136.111511 21742.0 137.059357 4275.0 142.077652 5311.0 147.067322 13674.0 147.080154 22976.0 147.9505 7838.0 149.058594 5274.0 149.703354 4241.0 150.067322 284174.0 151.074677 51933.0 152.988953 4731.0 157.064194 4444.0 159.065887 7586.0 159.080338 24450.0 160.074844 18618.0 160.088211 15067.0 161.059509 6594.0 161.082703 4282.0 162.090805 15541.0 162.973358 1473093.0 163.075226 37065.0 164.083481 26312.0 165.090805 2273531.0 166.09436 111148.0 169.063858 4935.0 170.072174 14572.0 171.080429 43490.0 172.087555 6903.0 173.059311 24818.0 175.07515 124252.0 176.082977 315638.0 177.090912 80865.0 178.098587 6439.0 179.092438 8297.0 179.107498 7456.0 180.983887 2401180.0 181.043869 34418.0 182.988449 5203.0 186.104111 5356.0 187.075027 15038.0 188.082703 6537.0 189.091751 27926.0 190.098724 586128.0 191.091278 17405.0 191.104996 66144.0 192.101486 460064.0 193.105209 32191.0 194.117142 86023.0 195.120178 4984.0 198.994461 187507.0 201.090652 25263.0 202.100647 51438.0 203.105133 17203.0 203.999939 113478.0 204.101944 5925.0 205.10936 79555.0 206.116364 17063.0 209.118698 14641.0 209.622299 22649.0 210.124649 7399.0 210.610947 15914.0 210.995712 4677.0 214.100357 5826.0 214.121765 4627.0 216.629883 39662.0 217.136963 26976.0 217.616379 38311.0 217.641312 31726.0 218.118225 24489.0 218.628052 11507.0 219.130081 6526.0 219.634369 49961.0 220.133881 63080.0 224.626404 69818.0 225.131165 3604462.0 225.632431 463657.0 226.643021 52274.0 227.145737 5596.0 229.121719 4636.0 230.13121 42759.0 231.137085 6781.0 232.137253 25546.0 232.64296 5120036.0 233.144562 787827.0 233.64473 33178.0 240.64917 5425.0 240.987518 50386.0 241.066956 39165.0 241.156082 938231.0 241.657623 157849.0 245.152573 18288.0 246.1483 336216.0 247.151642 26420.0 256.130615 25959.0 258.156372 8502.0 260.164001 18226.0 268.167328 6255.0 270.149628 27523.0 270.179565 3695.0 272.163391 17670.0 274.179443 316957.0 275.1828 39661.0 284.162811 26752.0 285.170776 169024.0 286.175995 18493.0 288.19577 15601.0 300.156433 5589.0 300.195251 168255.0 301.198364 13444.0 317.222107 108099.0 318.225342 6184.0 408.24707 5623.0 420.256714 4080.0 422.227997 3841.0 436.246674 20644.0 440.590027 4540.0 450.262665 61489.0 451.265106 17733.0 452.278473 684608.0 453.282928 95221.0 505.443207 3981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104804 PEPMASS=481.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Emetine dihydrochloride hydrate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18?,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-PMYVHTNPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104804 SCANS=2370 53.02766 3926.0 55.054359 3726.0 64.411209 3453.0 83.488869 3359.0 84.080879 3755.0 84.953781 2983.0 92.372032 3864.0 104.706146 3216.0 147.067612 7877.0 150.066772 3559.0 151.075073 25423.0 160.087952 20103.0 162.068954 3527.0 162.091019 45021.0 164.083084 14085.0 165.090729 182120.0 175.075958 4725.0 176.082672 22096.0 177.09082 114809.0 179.091339 5410.0 179.106659 85977.0 189.091461 25979.0 190.085785 19119.0 191.107254 75892.0 192.10144 137191.0 193.121796 4837.0 194.117218 194600.0 201.091125 26156.0 203.106216 31106.0 204.101288 15185.0 205.109024 31804.0 206.116974 66575.0 214.123657 6019.0 215.105804 4968.0 217.121201 5990.0 218.116287 13384.0 220.132904 46859.0 226.134521 7357.0 230.117264 7188.0 244.131821 42647.0 246.14827 815537.0 256.131714 7529.0 257.152863 31082.0 258.147797 30484.0 270.147308 15664.0 272.163696 130308.0 273.167755 7684.0 274.179443 360865.0 284.162628 4139.0 285.173889 4180.0 286.179352 51447.0 288.195709 19427.0 300.195435 38313.0 432.249756 3389.0 434.23175 21703.0 435.263885 4729.0 436.246185 50560.0 448.247955 31015.0 449.28125 4359.0 451.260284 4919.0 462.264282 8085.0 464.278381 226015.0 465.272552 19276.0 466.284912 7486.0 478.58548 4919.0 479.289398 36791.0 481.305176 7308889.0 484.049011 6585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104805 PEPMASS=457.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-4-oxochromen-3-yl 4-chlorobenzenesulfonate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C23H17ClO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=AGXMZNFWRRKRCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104805 SCANS=2371 56.965229 5161.0 64.745781 4335.0 67.00267 4154.0 69.962448 4193.0 86.999863 7180.0 88.469566 4373.0 89.545441 4560.0 114.018021 4170.0 116.426613 4356.0 121.02916 31218.0 174.962006 28996.0 181.064438 9715.0 197.060333 32144.0 225.054764 268902.0 226.062363 180656.0 237.054733 74111.0 253.049744 1510097.0 253.085342 340573.0 254.057388 5528972.0 267.064941 5797.0 280.869934 8555.0 281.080414 342444.0 282.088562 16080305.0 283.316589 8335.0 454.538788 7039.0 457.050476 12060501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104806 PEPMASS=479.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-4-oxochromen-3-yl 4-chlorobenzenesulfonate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C23H17ClO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=AGXMZNFWRRKRCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104806 SCANS=2372 51.023441 5920.0 66.115883 5336.0 94.188538 10483.0 94.194458 6790.0 139.636902 6049.0 170.03392 7603.0 189.317947 7803.0 208.337234 21758.0 225.053085 9568.0 253.084366 13116.0 275.031403 368429.0 276.037109 24350.0 302.702911 8765.0 303.062561 6949.0 304.070465 26547964.0 305.450775 6858.0 322.07962 59245.0 345.0961 124611.0 476.331024 8135.0 479.032593 15480796.0 497.042694 11918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104807 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-Dimethyl-4-hydroxycoumarin CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c(C)c(O)c2c1 INCHI=InChI=1S/C11H10O3/c1-6-3-4-9-8(5-6)10(12)7(2)11(13)14-9/h3-5,12H,1-2H3 INCHIAUX=NNJOEAKMUSWNRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104807 SCANS=2373 53.81076 3192.0 55.018459 23055.0 65.039047 5513.0 69.034233 4349.0 72.93737 7233.0 77.039383 5330.0 79.054382 12552.0 82.411926 4021.0 83.012993 1193007.0 90.947952 4718.0 91.054291 192061.0 93.069901 7785.0 99.570923 3598.0 103.0541 4283.0 105.069946 20959.0 105.963028 6247.0 107.048592 32540.0 107.085426 5079.0 109.064743 18918.0 113.963722 35472.0 115.054871 6816.0 117.069748 180128.0 119.085487 617614.0 128.062393 16487.0 128.950821 6727.0 129.069733 88650.0 131.974045 5167.0 132.056961 92623.0 135.043915 483548.0 135.080322 92851.0 136.461761 6255.0 140.036758 4196.0 141.959015 5841.0 145.064957 25387.0 145.467941 22445.0 147.080429 126916.0 149.955521 19510.0 153.053864 18178.0 159.969406 4618.0 163.076981 5071.0 170.468323 4823.0 173.059677 8816.0 176.047119 17141.0 190.063141 5951.0 190.370728 4637.0 190.389771 8240.0 191.070068 24979008.0 191.754608 7315.0 210.676529 5576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104808 PEPMASS=189.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6-Dimethyl-4-hydroxycoumarin CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c(C)c(O)c2c1 INCHI=InChI=1S/C11H10O3/c1-6-3-4-9-8(5-6)10(12)7(2)11(13)14-9/h3-5,12H,1-2H3 INCHIAUX=NNJOEAKMUSWNRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104808 SCANS=2374 62.978001 2158.0 66.760597 2764.0 73.973549 2715.0 76.165833 2635.0 82.421516 3350.0 92.403954 2886.0 100.953331 3373.0 122.164581 3235.0 144.897583 3608.0 145.065674 963304.0 160.892471 3978.0 188.874939 4082.0 189.055679 2796520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104809 PEPMASS=379.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6-Dimethyl-4-hydroxycoumarin CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c(C)c(O)c2c1 INCHI=InChI=1S/C11H10O3/c1-6-3-4-9-8(5-6)10(12)7(2)11(13)14-9/h3-5,12H,1-2H3 INCHIAUX=NNJOEAKMUSWNRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104809 SCANS=2375 73.972229 2216.0 82.42276 2201.0 83.708923 2389.0 145.065903 23616.0 146.961411 30143.0 174.956268 188491.0 188.934357 2672.0 189.055954 315719.0 210.05629 3170.0 210.075668 4981.0 242.943542 87476.0 310.931763 15773.0 318.679657 2423.0 378.987457 3812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104810 PEPMASS=413.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(6-quinolyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3ccc4ncccc4c3)cc2)c1 INCHI=InChI=1S/C25H20N2O4/c1-30-21-13-19(14-22(15-21)31-2)24(28)16-5-7-17(8-6-16)25(29)27-20-9-10-23-18(12-20)4-3-11-26-23/h3-15H,1-2H3,(H,27,29) INCHIAUX=LDAFOPLSIOLGOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104810 SCANS=2376 58.741791 3086.0 61.851841 3082.0 66.758453 4483.0 82.418083 3499.0 105.033073 6882.0 107.966766 3044.0 136.014771 4324.0 146.059799 148490.0 165.054291 273701.0 171.054779 6741.0 204.080414 23388.0 227.069611 7805.0 241.083466 5734.0 247.085876 20718.0 255.06427 171197.0 269.079865 108210.0 275.08075 213490.0 278.068298 17238.0 293.092194 26092.0 340.291382 3359.0 355.106445 5724.0 367.107025 3431.0 369.122284 780542.0 383.101318 652789.0 397.117065 119699.0 398.124908 73191.0 407.477295 3235.0 410.990753 4149.0 413.148346 6016398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104811 PEPMASS=411.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(6-quinolyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3ccc4ncccc4c3)cc2)c1 INCHI=InChI=1S/C25H20N2O4/c1-30-21-13-19(14-22(15-21)31-2)24(28)16-5-7-17(8-6-16)25(29)27-20-9-10-23-18(12-20)4-3-11-26-23/h3-15H,1-2H3,(H,27,29) INCHIAUX=LDAFOPLSIOLGOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104811 SCANS=2377 52.152458 2923.0 73.973953 4279.0 78.04538 2854.0 82.423401 3208.0 104.316742 3298.0 121.029037 14497.0 122.361076 3896.0 123.008537 4501.0 135.008392 15115.0 136.24826 4174.0 143.050293 5962.0 143.061325 98774.0 148.816391 3714.0 151.577744 4326.0 162.295868 3409.0 169.025528 6282.0 169.040695 126061.0 171.0448 6835.0 187.040405 7172.0 211.039978 44739.0 225.055359 14168.0 241.086868 223631.0 248.221497 3981.0 257.082367 5919.0 259.097565 4725.0 285.076294 4599.0 342.824615 3962.0 342.874268 4253.0 365.093262 11972.0 367.107788 45603.0 368.116089 16762.0 380.080261 16561.0 381.087921 1123004.0 395.103912 214683.0 396.111389 74460.0 411.134979 6283584.0 413.330048 6523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104812 PEPMASS=447.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(6-quinolyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3ccc4ncccc4c3)cc2)c1 INCHI=InChI=1S/C25H20N2O4/c1-30-21-13-19(14-22(15-21)31-2)24(28)16-5-7-17(8-6-16)25(29)27-20-9-10-23-18(12-20)4-3-11-26-23/h3-15H,1-2H3,(H,27,29) INCHIAUX=LDAFOPLSIOLGOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104812 SCANS=2378 58.569431 2811.0 104.111603 2562.0 104.317734 2808.0 115.057114 2634.0 119.637154 2723.0 120.260147 2418.0 130.20105 2570.0 143.061157 5489.0 146.198166 2702.0 146.961136 3278.0 169.040283 4598.0 174.956161 44454.0 185.442657 2661.0 241.086838 10517.0 242.944016 31416.0 310.931366 16687.0 314.171265 2631.0 324.819672 2873.0 378.920715 3658.0 381.088074 48743.0 395.103302 12348.0 396.109711 4490.0 411.134705 597459.0 428.468018 2465.0 446.997253 2610.0 447.108002 5906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104813 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-Dihydroxy-1,10-dimethoxyaporphine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 INCHIAUX=LZJRNLRASBVRRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104813 SCANS=2379 53.280899 3748.0 71.274933 4266.0 73.523003 6777.0 78.010727 3943.0 80.524002 4587.0 91.732361 4359.0 92.393929 4528.0 176.060425 5623.0 177.069031 49076.0 191.0867 5784.0 191.736862 4652.0 205.064651 670708.0 207.079834 4267.0 209.096161 38660.0 219.081146 18656.0 222.067047 77960.0 225.091354 87771.0 233.059525 805068.0 234.066818 58966.0 236.086212 4688.0 237.090729 3582816.0 239.069885 24380.0 250.062256 142557.0 251.071762 31479.0 253.085449 266930.0 254.092773 79097.0 255.103165 9646.0 264.072266 13145.0 265.085571 9732130.0 266.093048 424816.0 267.064545 111928.0 268.075409 9766.0 269.117584 22098.0 270.088165 17492.0 279.101135 21633.0 282.088074 949599.0 285.111206 105947.0 297.111725 7679007.0 313.132019 18391.0 328.153717 14744890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104814 PEPMASS=326.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-Dihydroxy-1,10-dimethoxyaporphine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 INCHIAUX=LZJRNLRASBVRRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104814 SCANS=2380 54.97636 2176.0 59.727669 2046.0 63.774059 2193.0 70.248512 1978.0 72.756104 2298.0 101.237289 2234.0 104.29953 3634.0 110.524559 2055.0 133.000732 2197.0 136.23024 3155.0 145.941757 2384.0 189.931549 2860.0 208.086716 5787.0 208.109543 4837.0 212.428391 2674.0 239.901474 2166.0 257.912079 4899.0 267.065735 19844.0 268.069458 2324.0 279.858368 8545.0 283.085358 15033.0 296.093048 110259.0 298.10968 4837.0 311.116486 203760.0 326.103851 14529.0 326.140289 168605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104815 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-12-4-6-13(7-5-12)11-18-17(19)14-8-9-15(20-2)16(10-14)21-3/h4-10H,11H2,1-3H3,(H,18,19) INCHIAUX=QKZQZHGWWTWGSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104815 SCANS=2381 60.52787 3288.0 73.939301 3836.0 79.054619 40902.0 103.054138 27335.0 104.267853 3840.0 105.069862 5793805.0 119.444092 3313.0 124.052101 27591.0 136.075287 7101.0 139.075333 103939.0 149.023239 122986.0 162.054932 5982.0 164.070435 52599.0 165.054535 2176024.0 182.08107 115701.0 194.080704 7398.0 211.53627 3672.0 217.963943 3573.0 241.235626 6131.0 286.10965 180195.0 286.143097 3610227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104816 PEPMASS=308.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-12-4-6-13(7-5-12)11-18-17(19)14-8-9-15(20-2)16(10-14)21-3/h4-10H,11H2,1-3H3,(H,18,19) INCHIAUX=QKZQZHGWWTWGSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104816 SCANS=2382 57.093288 2536.0 81.289978 3133.0 136.99324 3193.0 141.111969 3149.0 206.003983 3315.0 214.261459 3685.0 224.446686 3076.0 255.527008 3251.0 293.102142 13003.0 308.125153 7170024.0 309.544098 3477.0 326.136658 5707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104817 PEPMASS=366.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC INCHI=InChI=1S/C20H19N3O4/c1-23-11-10-21-19(23)18(24)13-4-7-15(8-5-13)22-20(25)14-6-9-16(26-2)17(12-14)27-3/h4-12H,1-3H3,(H,22,25) INCHIAUX=ITIDQLKYQFCHIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104817 SCANS=2383 50.159691 23645.0 54.034321 102778.0 65.092438 25733.0 68.013474 40090.0 73.943893 33930.0 74.373817 26784.0 77.039726 29588.0 81.044983 63822.0 82.028816 109454.0 83.060623 732183.0 92.367538 29452.0 94.690247 25217.0 109.039543 1058324.0 121.028282 647118.0 122.036491 28550.0 124.051964 208174.0 127.05014 21234416.0 129.05455 35426.0 139.075073 67653.0 151.038727 65970.0 154.025894 42385.0 165.05452 23213668.0 184.086792 113566.0 185.070755 44876.0 187.086578 129643.0 194.283707 29954.0 201.090134 29042.0 203.081619 36165.0 224.069946 128518.0 225.077881 211820.0 228.076904 206034.0 230.107391 27630.0 240.101501 17225274.0 273.085602 254304.0 281.128448 68076.0 284.091156 3564365.0 322.153992 280689.0 336.344543 31174.0 348.134064 337616.0 350.11322 134888.0 351.119598 241433.0 364.328156 45278.0 366.144196 102280152.0 367.968872 50210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104818 PEPMASS=388.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC INCHI=InChI=1S/C20H19N3O4/c1-23-11-10-21-19(23)18(24)13-4-7-15(8-5-13)22-20(25)14-6-9-16(26-2)17(12-14)27-3/h4-12H,1-3H3,(H,22,25) INCHIAUX=ITIDQLKYQFCHIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104818 SCANS=2384 54.283909 2857.0 62.000622 3398.0 66.281448 2896.0 73.94104 4239.0 82.38546 4224.0 102.010246 3237.0 140.245773 3301.0 157.943085 3427.0 164.440903 3701.0 168.24646 3096.0 235.9422 3340.0 244.128479 3245.0 279.088776 3572.0 373.10257 21626.0 386.152527 5419.0 388.126099 11210153.0 390.11908 6335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104819 PEPMASS=364.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC INCHI=InChI=1S/C20H19N3O4/c1-23-11-10-21-19(23)18(24)13-4-7-15(8-5-13)22-20(25)14-6-9-16(26-2)17(12-14)27-3/h4-12H,1-3H3,(H,22,25) INCHIAUX=ITIDQLKYQFCHIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104819 SCANS=2385 60.4529 2336.0 92.376289 3380.0 104.288582 2687.0 105.021889 4053.0 105.285561 2781.0 107.013817 2683.0 118.65432 3922.0 320.104187 4298.0 334.083862 60855.0 348.098511 34830.0 349.106781 15267.0 364.13031 499326.0 385.156555 3011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104820 PEPMASS=400.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC INCHI=InChI=1S/C20H19N3O4/c1-23-11-10-21-19(23)18(24)13-4-7-15(8-5-13)22-20(25)14-6-9-16(26-2)17(12-14)27-3/h4-12H,1-3H3,(H,22,25) INCHIAUX=ITIDQLKYQFCHIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104820 SCANS=2386 71.528038 2197.0 76.691879 2197.0 77.900208 2036.0 80.011436 2067.0 82.400597 2916.0 92.386551 2933.0 97.771751 2242.0 104.297279 3064.0 137.412231 1990.0 183.297882 2151.0 206.392227 2670.0 207.543488 2523.0 308.128357 2478.0 334.083679 3522.0 348.096741 4115.0 364.130493 49180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104821 PEPMASS=472.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-iodophenyl)amino]-3-phenylpropan-1- one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CC(Nc1ccc(I)cc1)c1ccccc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18INO3/c23-17-7-9-18(10-8-17)24-19(15-4-2-1-3-5-15)13-20(25)16-6-11-21-22(12-16)27-14-26-21/h1-12,19,24H,13-14H2 INCHIAUX=QMGXDPUOTWTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104821 SCANS=2387 53.215981 3176.0 55.01841 4166.0 65.039093 7492.0 68.99733 7440.0 73.960167 3369.0 74.714851 4110.0 84.786942 3356.0 95.012917 6780.0 104.293861 5590.0 117.402977 3552.0 131.048584 25611.0 149.023254 2284706.0 152.653793 4137.0 180.080505 33179.0 181.088348 33119.0 202.935196 4839.0 211.075745 7823.0 213.07814 325425.0 223.075562 5693.0 229.945801 440848.0 253.085724 57971.0 306.60144 5428.0 306.986053 4707.0 307.992462 10075995.0 308.996063 8711.0 309.393097 7103.0 472.039673 87340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104822 PEPMASS=506.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-iodophenyl)amino]-3-phenylpropan-1- one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CC(Nc1ccc(I)cc1)c1ccccc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18INO3/c23-17-7-9-18(10-8-17)24-19(15-4-2-1-3-5-15)13-20(25)16-6-11-21-22(12-16)27-14-26-21/h1-12,19,24H,13-14H2 INCHIAUX=QMGXDPUOTWTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104822 SCANS=2388 54.727901 2165.0 60.54781 2380.0 104.297699 2641.0 104.305397 2811.0 108.449272 2572.0 138.515137 2348.0 139.482727 3112.0 180.88356 2681.0 187.807678 2528.0 190.519958 2616.0 226.999832 2782.0 264.110535 2713.0 437.878143 2718.0 487.720856 2793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104823 PEPMASS=516.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-iodophenyl)amino]-3-phenylpropan-1- one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CC(Nc1ccc(I)cc1)c1ccccc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18INO3/c23-17-7-9-18(10-8-17)24-19(15-4-2-1-3-5-15)13-20(25)16-6-11-21-22(12-16)27-14-26-21/h1-12,19,24H,13-14H2 INCHIAUX=QMGXDPUOTWTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104823 SCANS=2389 54.333599 2293.0 65.933998 2335.0 66.351891 2354.0 75.626411 2328.0 86.037453 2839.0 126.90519 13407.0 134.378128 2423.0 157.616455 3026.0 174.955902 2893.0 181.413193 2845.0 217.947098 33300.0 473.933746 2689.0 543.804688 2866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104824 PEPMASS=327.165 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hernandezine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 INCHIAUX=FUZMQNZACIFDBL-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104824 SCANS=2390 57.057758 7652.0 58.06554 44752.0 58.748051 5451.0 68.607002 6692.0 74.096687 12180.0 79.054413 31586.0 81.069931 51521.0 89.785027 5334.0 91.054283 99163.0 92.062027 36663.0 93.069603 8636.0 95.049263 44204.0 98.984161 13618.0 103.053864 11107.0 104.277702 8949.0 105.069328 31100.0 107.049004 251951.0 107.057007 11895.0 108.057114 89280.0 109.064682 243512.0 117.069801 8302.0 119.049004 9057.0 121.064529 136786.0 121.073174 9602.0 122.072472 1662238.0 123.043922 43303.0 123.07563 62144.0 129.069077 7714.0 131.048996 38711.0 132.056671 9511.0 133.054184 8186.0 133.064697 50078.0 134.072372 12057.0 135.08075 29000.0 136.089203 7973.0 137.059464 321364.0 138.06337 9242.0 145.065125 47822.0 146.071625 10675.0 146.096405 7350.0 147.08017 41417.0 149.059479 15926.0 149.08313 10162.0 151.075211 40811.0 158.072388 174952.0 159.080353 27269.0 160.051468 8747.0 160.075272 14670.0 160.088181 12592.0 161.058914 47833.0 161.082855 10860.0 162.066422 11072.0 162.090347 21828.0 163.075806 47489.0 164.108658 6767.0 166.062241 10930.0 168.076859 8613.0 174.065994 9111.0 174.091278 63253.0 174.992355 12619.0 175.074615 41238.0 175.098679 31075.0 176.106186 53275.0 177.078049 31697.0 178.086121 44358.0 181.085526 57729.0 183.080704 10206.0 184.088211 6126.0 187.101974 7048.0 188.084641 13376.0 188.107605 14291.0 189.053848 10956.0 189.113251 26053.0 190.086411 104584.0 191.071259 46305.0 191.092667 40787.0 192.101456 121374.0 194.078064 8258.0 195.080368 43371.0 195.101059 12363.0 197.078079 10745.0 197.09697 9934.0 197.585602 32604.0 198.084778 62070.0 199.074203 9788.0 200.081558 24700.0 202.086182 8992.0 203.06958 218524.0 204.063385 30680.0 204.079773 27168.0 204.101181 229165.0 204.59285 78389.0 205.088806 35106.0 205.108688 10269.0 205.594772 26885.0 206.097595 52706.0 206.117264 8102.0 207.103241 13631.0 208.093918 8551.0 208.582413 9984.0 209.094742 27877.0 210.087051 9024.0 211.075851 54207.0 212.081192 12305.0 212.099564 12277.0 213.107605 1055676.0 213.608261 146680.0 214.098114 35190.0 215.591064 13498.0 218.093689 385833.0 219.1017 61437.0 220.093216 81993.0 220.118896 63622.0 221.100998 31376.0 222.075363 55599.0 222.099304 21005.0 223.075058 14956.0 224.082825 11907.0 225.090485 38504.0 226.097931 26818.0 227.105957 209022.0 227.584488 11053.0 228.109497 9313.0 232.096024 11773.0 233.080795 14798.0 234.077347 11786.0 234.110886 64155.0 235.074173 12669.0 235.116272 9371.0 236.091492 163212.0 236.122574 13758.0 237.092255 58768.0 237.61647 38397.0 238.097672 53094.0 239.106506 66881.0 240.113831 38235.0 241.122849 51568.0 242.612 10895.0 243.112778 43275.0 249.091095 28285.0 250.104248 57569.0 250.604843 70211.0 251.109726 78653.0 252.117508 41141.0 253.087936 45608.0 253.120911 9968.0 255.101013 28467.0 257.612488 10164.0 263.104919 7850.0 265.087158 8185.0 265.123138 10450.0 266.092957 25650.0 266.127625 13047.0 267.101471 39646.0 274.108398 6847.0 274.611176 9590.0 278.09021 9501.0 279.100983 13923.0 280.107239 32284.0 280.612701 30758.0 281.116699 68848.0 282.116516 18420.0 282.611328 11631.0 287.120941 8287.0 288.61911 53201.0 289.627808 10168.0 290.120514 15226.0 293.115875 34958.0 294.123047 14119.0 295.096771 10722.0 295.629181 36769.0 296.132294 150350.0 296.617249 173488.0 297.117706 51952.0 299.127655 12710.0 303.627441 28695.0 304.130707 455891.0 304.631592 93858.0 305.14212 7853.0 305.641174 64003.0 307.093109 8316.0 308.101715 13560.0 309.110352 185611.0 310.116302 40070.0 311.092041 7871.0 311.128021 47217.0 311.642792 1759882.0 312.144104 389687.0 312.650574 197286.0 313.109741 11046.0 313.149078 33130.0 319.15152 33102.0 319.650818 170399.0 320.154114 40530.0 324.096466 8485.0 324.134857 146531.0 325.107239 27847.0 325.141449 12868.0 325.626709 28795.0 326.153381 46565.0 326.658478 14373.0 327.16394 35687112.0 327.665436 8230840.0 328.712769 32458.0 340.126709 13044.0 347.678589 29780.0 350.138885 30712.0 353.140076 24156.0 355.129242 8204.0 357.147125 26466.0 358.15744 11620.0 370.163391 65878.0 373.141846 29248.0 380.148132 35686.0 384.176178 8603.0 385.187927 43021.0 394.160583 10494.0 395.166595 10609.0 396.180115 156940.0 397.189514 11482.0 404.182983 32545.0 405.188507 12048.0 408.177948 43523.0 409.185516 22020.0 411.131866 12242.0 411.191101 198331.0 412.197052 21343.0 413.208862 57300.0 425.203552 28014.0 426.209686 11993.0 429.167816 32980.0 440.184021 30026.0 442.166351 38504.0 456.181671 12118.0 486.227844 148534.0 488.202087 109397.0 500.205872 29347.0 501.22757 8923.0 502.214844 14841.0 505.205566 32146.0 517.23291 56124.0 521.192444 10837.0 531.16626 11829.0 531.249512 227969.0 532.252014 41154.0 533.194702 30737.0 547.225769 9940.0 548.219604 67533.0 549.191406 47279.0 564.223022 113948.0 565.225647 13253.0 567.236938 12673.0 578.24408 10728.0 579.23877 101027.0 580.227539 67470.0 581.237122 12692.0 594.246033 41497.0 595.254822 12915.0 610.278137 1087642.0 611.281372 231930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104825 PEPMASS=653.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hernandezine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 INCHIAUX=FUZMQNZACIFDBL-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104825 SCANS=2391 51.572479 3684.0 57.496319 3241.0 58.065281 17878.0 73.951729 4372.0 82.397591 5416.0 90.874458 3714.0 96.910049 3552.0 121.063568 4721.0 135.079742 4564.0 137.05899 7986.0 143.049011 6269.0 144.080078 4161.0 146.096024 46335.0 147.676849 4548.0 148.075653 6844.0 151.075165 4603.0 160.074982 5535.0 162.091187 178608.0 163.076096 4276.0 174.091202 294539.0 175.0746 6827.0 175.098389 18536.0 176.070236 14548.0 176.106415 59073.0 177.07756 29819.0 181.085846 7889.0 187.099075 5062.0 188.104111 4068.0 189.114838 5565.0 190.066803 6933.0 190.086014 163186.0 191.093796 474530.0 192.101517 178945.0 195.101364 5780.0 204.10144 53310.0 219.099838 5880.0 220.095825 9802.0 225.091507 4264.0 227.106766 30189.0 227.715439 3641.0 234.111847 19828.0 236.127151 17343.0 239.105682 8126.0 249.090881 5768.0 253.086456 5287.0 253.122009 5551.0 267.098358 5223.0 281.141785 9650.0 299.129364 4239.0 309.112823 8983.0 311.128876 4404.0 314.150665 4577.0 324.134583 7875.0 350.141296 7097.0 357.14798 5330.0 368.148102 9247.0 370.165588 7450.0 370.615631 3572.0 379.166687 7018.0 380.150299 16504.0 381.142639 6152.0 393.178955 26175.0 394.165527 4126.0 395.192657 9452.0 396.17392 22975.0 397.174103 4318.0 400.190186 8536.0 411.190552 817309.0 429.171021 4528.0 460.212677 5461.0 475.222046 5026.0 516.232666 6132.0 548.222778 5356.0 564.235535 7509.0 576.231873 7396.0 580.235474 6141.0 590.258789 26839.0 592.234375 30486.0 594.245544 8505.0 606.248901 89953.0 608.269592 4940.0 610.278687 30151.0 621.295105 21228.0 622.276001 98032.0 623.27655 8883.0 637.284546 27277.0 638.301819 17356.0 653.321045 7243650.0 658.45636 3979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104826 PEPMASS=328.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-1-phenyl-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C22H17NO2/c24-21-18-13-7-8-14-20(18)23(17-11-5-2-6-12-17)22(25)19(21)15-16-9-3-1-4-10-16/h1-14,24H,15H2 INCHIAUX=XYZVKUSTVPKIKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104826 SCANS=2392 60.532001 3422.0 91.054337 110865.0 92.366531 4137.0 98.984131 4530.0 124.026573 3192.0 129.987854 3892.0 167.060043 3766.0 168.080795 7261.0 180.081131 5510.0 182.096054 82882.0 194.097092 25856.0 196.075592 145277.0 204.080032 16062.0 222.091309 71193.0 224.998138 4862.0 232.075256 6870.0 248.069641 5445.0 249.078247 8610.0 250.085983 5059776.0 291.112457 18582.0 310.145844 4531.0 326.123322 5199.0 327.12439 16635.0 328.13269 11531782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104827 PEPMASS=326.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-1-phenyl-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C22H17NO2/c24-21-18-13-7-8-14-20(18)23(17-11-5-2-6-12-17)22(25)19(21)15-16-9-3-1-4-10-16/h1-14,24H,15H2 INCHIAUX=XYZVKUSTVPKIKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104827 SCANS=2393 64.676949 2777.0 69.150307 2785.0 89.699417 3106.0 93.034576 5610.0 103.505318 3387.0 116.050827 4098.0 144.046432 3278.0 146.987244 3656.0 159.032135 3361.0 168.082047 5037.0 179.694275 3058.0 195.965103 3026.0 205.090698 10880.0 206.098663 4742.0 207.069168 63274.0 220.077377 7384.0 221.084808 14739.0 232.078964 6650.0 250.088287 39310.0 270.129883 5470.0 280.112671 4593.0 282.128937 92332.0 298.124603 6844.0 300.889282 3413.0 305.986664 6237.0 325.111816 13817.0 326.119293 7915271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104828 PEPMASS=350.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-1-phenyl-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C22H17NO2/c24-21-18-13-7-8-14-20(18)23(17-11-5-2-6-12-17)22(25)19(21)15-16-9-3-1-4-10-16/h1-14,24H,15H2 INCHIAUX=XYZVKUSTVPKIKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104828 SCANS=2394 57.944271 2929.0 92.368187 3647.0 100.706009 2781.0 104.277893 3139.0 104.765167 2471.0 135.124054 2783.0 157.387817 3188.0 157.953995 2863.0 167.227554 2503.0 287.276184 3305.0 349.108429 4810.0 350.114655 3851245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104829 PEPMASS=653.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-1-phenyl-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C22H17NO2/c24-21-18-13-7-8-14-20(18)23(17-11-5-2-6-12-17)22(25)19(21)15-16-9-3-1-4-10-16/h1-14,24H,15H2 INCHIAUX=XYZVKUSTVPKIKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104829 SCANS=2395 54.912479 2586.0 55.77351 2638.0 70.722633 2537.0 88.150742 2981.0 92.382713 3635.0 112.020729 3138.0 134.363388 2679.0 136.222092 3066.0 144.757782 2668.0 146.938553 11375.0 190.929092 12755.0 217.510376 2851.0 298.579712 3168.0 326.118683 73098.0 517.046814 13949.0 642.358948 2832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104830 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sinensetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC INCHI=InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3 INCHIAUX=LKMNXYDUQXAUCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104830 SCANS=2396 57.59341 4163.0 59.240429 3264.0 62.316269 4805.0 73.766724 3684.0 118.706596 3430.0 119.829437 4384.0 151.038956 81344.0 162.067764 30057.0 165.054871 14444.0 179.033325 7510.0 203.032425 4266.0 268.070557 13135.0 269.079895 43122.0 281.080353 15694.0 283.060394 14062.0 283.095734 90340.0 284.103485 22091.0 287.089539 6985.0 294.088684 4421.0 296.067413 25044.0 297.075531 123639.0 298.082001 4702.0 299.056244 4874.0 299.090668 35952.0 310.082672 24891.0 311.05957 7894.0 311.090271 261759.0 312.09845 796495.0 313.069733 26268.0 313.105316 6400.0 314.078308 51769.0 315.08551 129155.0 325.070953 34290.0 327.085632 1046140.0 328.057037 25629.0 328.093933 9052.0 329.101074 932813.0 330.073212 7138.0 339.085419 372293.0 340.093353 367038.0 341.064087 20593.0 341.102264 174670.0 342.071503 24693.0 342.110413 14376.0 343.080414 2373405.0 344.091125 29017.0 355.079834 7041.0 357.095886 947849.0 358.103973 472001.0 361.398865 4484.0 371.266144 7673.0 373.127258 15006243.0 375.001892 6128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104831 PEPMASS=395.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sinensetin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC INCHI=InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3 INCHIAUX=LKMNXYDUQXAUCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104831 SCANS=2397 62.75032 2839.0 76.386887 3101.0 125.194107 2878.0 136.215286 3435.0 176.145401 3070.0 194.618423 2926.0 263.276855 2891.0 288.453156 3050.0 337.066895 7436.0 350.043976 4542.0 351.083344 3394.0 365.062225 477895.0 379.07901 26718.0 380.085846 258251.0 393.086182 11025.0 395.109375 7248198.0 397.149567 10046.0 413.117615 22778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104832 PEPMASS=377.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2,5-dimethylphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N2CCN(Cc3cc(=O)oc4cc(C)cc(C)c34)CC2)c1 INCHI=InChI=1S/C24H28N2O2/c1-16-5-6-18(3)21(12-16)26-9-7-25(8-10-26)15-20-14-23(27)28-22-13-17(2)11-19(4)24(20)22/h5-6,11-14H,7-10,15H2,1-4H3 INCHIAUX=GGEZLRWSCGBGEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104832 SCANS=2398 60.54488 2644.0 70.0653 26422.0 73.748093 2533.0 75.612312 2534.0 110.923462 2803.0 131.086365 3259.0 133.089111 4027.0 134.096512 4911.0 145.100922 2559.0 146.096054 3669.0 148.111984 315397.0 158.096115 3192.0 159.080566 37431.0 160.111786 31721.0 161.095871 25197.0 175.075638 31850.0 187.075363 90748.0 187.122971 14189.0 188.130615 168551.0 189.090652 28608.0 189.137619 26095.0 190.146317 97497.0 191.15358 24729.0 201.139191 4338.0 203.154419 23770.0 211.191132 2817.0 230.117004 13729.0 377.221832 1780516.0 486.170898 2936.0 711.228088 3320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104833 PEPMASS=399.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2,5-dimethylphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N2CCN(Cc3cc(=O)oc4cc(C)cc(C)c34)CC2)c1 INCHI=InChI=1S/C24H28N2O2/c1-16-5-6-18(3)21(12-16)26-9-7-25(8-10-26)15-20-14-23(27)28-22-13-17(2)11-19(4)24(20)22/h5-6,11-14H,7-10,15H2,1-4H3 INCHIAUX=GGEZLRWSCGBGEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104833 SCANS=2399 57.04636 2222.0 71.390198 2182.0 82.406616 2766.0 92.38546 3273.0 102.657784 2633.0 112.453461 3003.0 139.932175 2596.0 141.011292 2534.0 158.999863 2711.0 212.177505 2530.0 262.923004 3841.0 399.203979 941499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104834 PEPMASS=242.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)purin-6-ylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(Nc2ncnc3[nH]cnc23)c1 INCHI=InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17) INCHIAUX=AXPCHVXFDHPTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104834 SCANS=2400 66.73922 3366.0 75.067421 3193.0 91.247917 3154.0 92.026733 5004.0 94.039673 23570.0 94.706886 3497.0 96.792686 3440.0 104.278427 4026.0 112.050346 3417.0 118.506264 3421.0 138.995682 5828.0 141.958786 6113.0 149.070511 23437.0 152.795975 3736.0 159.968094 5080.0 185.984253 4544.0 199.084808 37295.0 200.069122 8130.0 210.07695 60142.0 215.092697 22272.0 225.07666 5224.0 226.071915 295867.0 227.079926 502646.0 240.087845 8173.0 241.10408 3683.0 241.131393 15046.0 242.103363 15685737.0 243.081955 16144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104835 PEPMASS=240.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)purin-6-ylamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(Nc2ncnc3[nH]cnc23)c1 INCHI=InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17) INCHIAUX=AXPCHVXFDHPTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104835 SCANS=2401 55.187592 2272.0 66.748413 2527.0 76.969879 3072.0 78.336601 2680.0 82.4048 2850.0 92.024887 8913.0 92.385811 3604.0 104.106934 2197.0 106.830544 2428.0 108.448624 2653.0 165.90213 4133.0 166.910217 15992.0 174.318451 2581.0 181.897644 30361.0 182.905212 3918.0 183.913223 135015.0 184.920959 5315.0 185.416489 2710.0 195.91449 2798.0 197.069748 3038.0 201.923889 10786.0 214.001007 2597.0 224.0578 97925.0 225.065796 378359.0 240.089233 2908947.0 258.94873 2695.0 272.249115 3005.0 280.898163 2545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104836 PEPMASS=264.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)purin-6-ylamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(Nc2ncnc3[nH]cnc23)c1 INCHI=InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17) INCHIAUX=AXPCHVXFDHPTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104836 SCANS=2402 53.873051 2305.0 73.945663 2654.0 80.459877 2138.0 92.370087 2540.0 99.458023 2622.0 100.035683 2373.0 107.225166 2875.0 109.102364 2384.0 157.965088 2705.0 167.335419 2983.0 169.005539 2446.0 264.085419 2047958.0 271.906281 2893.0 272.113251 2621.0 282.095642 5582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104837 PEPMASS=276.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)purin-6-ylamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(Nc2ncnc3[nH]cnc23)c1 INCHI=InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17) INCHIAUX=AXPCHVXFDHPTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104837 SCANS=2403 50.920429 2199.0 68.99543 2703.0 81.38176 2175.0 82.40181 3186.0 98.727409 2389.0 112.985443 5690.0 118.658379 3309.0 163.942368 3723.0 179.934769 3192.0 181.897629 3607.0 185.402435 2493.0 185.569839 2332.0 207.931015 11712.0 220.563766 2594.0 224.058395 14955.0 225.065582 78648.0 229.873962 4412.0 233.096176 2709.0 240.089233 1541470.0 289.816254 2596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104838 PEPMASS=247.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ellipticine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 INCHI=InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 INCHIAUX=CTSPAMFJBXKSOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104838 SCANS=2404 57.753059 4229.0 61.775169 28231.0 82.129013 3919.0 82.896049 4269.0 102.428917 5150.0 118.646019 5063.0 152.329178 5745.0 204.083206 18590.0 231.089523 55634.0 232.099808 178133.0 245.105408 7390.0 246.114609 82710.0 247.122849 37316912.0 248.129745 49992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104839 PEPMASS=245.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ellipticine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 INCHI=InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 INCHIAUX=CTSPAMFJBXKSOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104839 SCANS=2405 63.800152 2415.0 73.951347 2759.0 92.375153 3725.0 104.2836 3656.0 129.634384 2568.0 133.344559 3266.0 148.957672 2859.0 172.48175 2630.0 176.959503 3977.0 184.426376 2745.0 215.190826 3534.0 230.085876 3512.0 244.104813 10225.0 245.108353 4990096.0 246.117157 3510.0 262.889587 11219.0 279.876892 3131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104840 PEPMASS=246.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ellipticine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 INCHI=InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 INCHIAUX=CTSPAMFJBXKSOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104840 SCANS=2406 67.090157 1878.0 88.008598 1832.0 104.282127 2230.0 172.403259 2181.0 218.217133 1981.0 234.241928 2717.0 240.908417 8155.0 246.115112 114013.0 247.122528 25175.0 275.207428 2443.0 480.252594 2404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104841 PEPMASS=281.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ellipticine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 INCHI=InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 INCHIAUX=CTSPAMFJBXKSOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104841 SCANS=2407 57.56551 2029.0 68.979584 2206.0 73.947113 2421.0 92.372467 2678.0 110.297836 2096.0 118.640404 3042.0 125.406563 2021.0 129.140533 2251.0 150.982407 2690.0 154.0186 2415.0 208.37175 9217.0 216.922363 30298.0 234.932953 77461.0 245.108139 12151.0 280.937927 12417.0 358.24649 2673.0 414.26123 2129.0 586.954529 2464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104842 PEPMASS=295.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-3-{[benzylamino]methyl}hydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(CNCc3ccccc3)cc2c1 INCHI=InChI=1S/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21) INCHIAUX=FHFSIMKLBLEBGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104842 SCANS=2408 58.157021 3861.0 67.373894 3720.0 82.394402 3136.0 90.748688 3616.0 91.054207 220746.0 92.374237 4043.0 106.065376 12945.0 117.0578 7799.0 118.646294 4756.0 132.044281 24863.0 132.080521 5135.0 133.613052 4487.0 136.2034 4157.0 145.052048 15201.0 157.053238 4163.0 158.059326 5337.0 160.075287 404253.0 173.047119 14593.0 176.069687 40607.0 187.405701 6176.0 188.07019 14652733.0 190.0849 8528.0 203.081467 29964.0 229.096237 105207.0 248.126602 28426.0 266.118927 5263.0 271.8461 8312.0 278.116302 27423.0 280.120148 5476.0 295.14328 6169694.0 296.45929 3695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104843 PEPMASS=317.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-3-{[benzylamino]methyl}hydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(CNCc3ccccc3)cc2c1 INCHI=InChI=1S/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21) INCHIAUX=FHFSIMKLBLEBGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104843 SCANS=2409 78.290703 2577.0 106.427696 2551.0 146.315521 2561.0 150.401932 2875.0 178.896484 2776.0 202.163116 2960.0 210.05217 1156825.0 225.885956 4311.0 241.46283 2730.0 251.86528 5605.0 269.874908 3155.0 317.125275 3306102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104844 PEPMASS=299.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O2/c17-11-5-3-6-12(9-11)19-16(20)13-8-10-4-1-2-7-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=BXABDEVENMKCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104844 SCANS=2410 58.37059 59208.0 73.951134 59371.0 87.594398 58270.0 92.37339 66766.0 93.310364 56275.0 104.283928 56272.0 107.452263 52156.0 116.049599 337100.0 128.04924 2751964.0 144.044434 229617.0 146.059753 531384.0 172.039062 74151128.0 190.049606 93756600.0 192.054443 124011.0 213.065811 633176.0 246.07756 306587.0 263.08017 317269.0 265.324463 61857.0 281.047089 21792704.0 282.028442 94635.0 297.716614 81049.0 298.050751 96284.0 299.057526 217225520.0 300.407227 84910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104845 PEPMASS=297.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O2/c17-11-5-3-6-12(9-11)19-16(20)13-8-10-4-1-2-7-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=BXABDEVENMKCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104845 SCANS=2411 57.883949 2702.0 60.577099 2684.0 65.036903 2296.0 65.998154 20665.0 68.995468 2858.0 71.548042 2392.0 78.918739 48238.0 82.886139 2980.0 92.387932 3550.0 92.928467 3959.0 105.510468 2624.0 112.985863 21031.0 118.993294 3262.0 126.011757 1527449.0 142.018433 3889.0 142.030121 102134.0 144.0457 317856.0 170.024963 546967.0 180.989258 15430.0 188.035355 18317.0 210.438248 4924.0 214.015228 40524.0 227.966873 20919.0 228.970016 163998.0 230.985962 18948.0 253.054245 37919.0 278.024017 2988.0 296.981781 92861.0 297.043121 178801.0 297.147034 7560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104846 PEPMASS=321.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O2/c17-11-5-3-6-12(9-11)19-16(20)13-8-10-4-1-2-7-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=BXABDEVENMKCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104846 SCANS=2412 51.529289 2287.0 52.764111 2668.0 52.896839 2042.0 87.651077 2345.0 125.616417 2081.0 285.43576 2565.0 317.33606 2450.0 321.03949 435174.0 321.163818 20928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104847 PEPMASS=333.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O2/c17-11-5-3-6-12(9-11)19-16(20)13-8-10-4-1-2-7-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=BXABDEVENMKCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104847 SCANS=2413 51.3815 1976.0 60.5434 2265.0 62.53495 2372.0 65.014198 2470.0 70.902702 2063.0 81.294617 2031.0 93.940483 2539.0 112.122093 2106.0 126.011658 50249.0 136.224609 2841.0 142.029907 2967.0 144.045944 9387.0 170.024963 19289.0 183.285355 2332.0 265.735229 2181.0 292.986053 4170.0 297.043488 53482.0 312.990753 3195.0 333.000122 16917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104848 PEPMASS=376.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-9-5-13(6-10-15)19-24-18-4-2-1-3-17(18)20(25-19)23-16-11-7-14(8-12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=MWUQSPQEKVVGDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104848 SCANS=2414 53.18502 3083.0 55.1535 3256.0 68.294693 3028.0 90.990967 3077.0 92.385643 3262.0 93.985992 3076.0 152.778076 3222.0 157.983826 4231.0 161.416901 3056.0 203.957748 3129.0 214.042023 12124.0 220.086517 12524.0 239.036713 276649.0 258.03244 5718.0 264.075592 23269.0 309.206085 4412.0 330.079468 17655.0 331.088409 19946.0 332.094269 298767.0 341.117645 3396.0 358.075043 4056.0 374.205292 13798.0 375.077728 3826.0 376.084015 7708601.0 377.979309 10831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104849 PEPMASS=374.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-9-5-13(6-10-15)19-24-18-4-2-1-3-17(18)20(25-19)23-16-11-7-14(8-12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=MWUQSPQEKVVGDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104849 SCANS=2415 54.394489 2667.0 144.004974 3530.0 153.973999 3217.0 193.075958 11929.0 218.071686 4660.0 254.048874 19984.0 255.033783 6016.0 328.064362 27114.0 329.075806 3282.0 330.080261 1132126.0 372.182007 4823.0 374.070129 3477568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104850 PEPMASS=311.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C19H18O4/c1-11-7-12(2)19-14(8-11)15(20)10-17(23-19)13-5-6-16(21-3)18(9-13)22-4/h5-10H,1-4H3 INCHIAUX=DMFJUBQCIPXKNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104850 SCANS=2416 62.215569 41941.0 70.657349 36565.0 133.065018 61652.0 141.842712 32205.0 149.059067 54369.0 163.075577 61731.0 174.066696 179686.0 179.463242 35164.0 208.110703 100091.0 238.100311 70127.0 250.098969 83847.0 266.092957 127188.0 267.100983 4084440.0 268.10672 45998.0 279.101959 173426.0 281.079742 999090.0 282.088165 1478567.0 283.13205 43865.0 293.080688 292874.0 295.095917 17833502.0 296.103607 7567243.0 309.702515 40000.0 310.119873 69153.0 311.127014 164871760.0 312.56192 54460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104851 PEPMASS=333.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C19H18O4/c1-11-7-12(2)19-14(8-11)15(20)10-17(23-19)13-5-6-16(21-3)18(9-13)22-4/h5-10H,1-4H3 INCHIAUX=DMFJUBQCIPXKNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104851 SCANS=2417 62.3297 1971.0 65.795326 2230.0 66.73922 3021.0 68.624199 2453.0 68.653069 2237.0 74.903473 2345.0 106.239182 2231.0 136.20372 2499.0 146.380447 2223.0 191.475067 2541.0 209.069901 4420.0 300.827454 2355.0 311.700653 2450.0 333.109131 726655.0 351.120331 29114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104852 PEPMASS=379.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methoxy-4-(1-methyl-2-oxo-2-phenylethoxy)-7,8,9,10-tetrahydrobenzo[1,2-c]chr omen-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c(c(=O)oc2c1OC(C)C(=O)c1ccccc1)CCCC3 INCHI=InChI=1S/C23H22O5/c1-14(20(24)15-8-4-3-5-9-15)27-22-19(26-2)13-12-17-16-10-6-7-11-18(16)23(25)28-21(17)22/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3 INCHIAUX=IWQNLEQMXRCTIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104852 SCANS=2418 50.925991 2592.0 73.953346 3499.0 79.054527 11682.0 94.211517 3099.0 104.285896 3424.0 105.033691 86098.0 105.070007 487633.0 123.044128 2854.0 133.064926 209910.0 134.072815 3210.0 134.755081 2648.0 136.208344 2788.0 157.064728 3926.0 157.972473 2805.0 162.408722 3074.0 164.088074 2780.0 167.106445 2672.0 185.059555 18723.0 187.076035 3175.0 189.091141 20983.0 190.062164 10400.0 197.059097 4282.0 204.078629 5016.0 212.219376 3052.0 217.086411 30051.0 218.093109 10934.0 231.063416 9237.0 232.072876 20041.0 245.080902 147923.0 246.088608 104821.0 247.096558 1084259.0 273.112823 21508.0 339.604614 2480.0 346.118958 17521.0 347.12912 4211.0 379.1539 743152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104853 PEPMASS=401.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methoxy-4-(1-methyl-2-oxo-2-phenylethoxy)-7,8,9,10-tetrahydrobenzo[1,2-c]chr omen-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c(c(=O)oc2c1OC(C)C(=O)c1ccccc1)CCCC3 INCHI=InChI=1S/C23H22O5/c1-14(20(24)15-8-4-3-5-9-15)27-22-19(26-2)13-12-17-16-10-6-7-11-18(16)23(25)28-21(17)22/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3 INCHIAUX=IWQNLEQMXRCTIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104853 SCANS=2419 81.98307 28993.0 93.532257 33498.0 123.907707 29983.0 124.354584 39732.0 239.067535 1382743.0 250.059448 35184.0 251.065826 268000.0 253.04718 861003.0 266.968292 32611.0 267.062927 1211019.0 268.070557 31662850.0 269.078339 5128616.0 269.103821 94496.0 281.077911 56944.0 286.081543 702042.0 287.089264 48689.0 309.098022 371957.0 310.105255 34967.0 372.238861 31260.0 399.044006 50834.0 400.128448 42979.0 401.135864 120392536.0 403.241577 54911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104854 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2-methoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H14O4/c1-19-15-5-3-2-4-12(15)6-8-14(18)13-7-9-16-17(10-13)21-11-20-16/h2-10H,11H2,1H3/b8-6+ INCHIAUX=WLPPIQFQOIOZAI-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104854 SCANS=2420 52.334 7683.0 52.336159 5302.0 55.01823 7744.0 63.023788 5574.0 65.039062 4674.0 66.04718 7577.0 79.054543 55472.0 82.392029 4316.0 89.039124 15821.0 90.046837 6874.0 91.054443 9953.0 92.025871 5356.0 102.046219 7221.0 103.054153 121069.0 105.069794 131577.0 107.049118 5461.0 108.056969 22396.0 109.065063 34875.0 110.419937 4935.0 113.439758 5572.0 115.053932 4203.0 118.041206 402408.0 121.065163 19165.0 133.064835 2420720.0 135.0439 199679.0 137.059921 24026.0 145.028809 31773.0 146.035217 31815.0 147.044174 102751.0 149.023315 996125.0 151.370651 4464.0 160.531662 9994.0 161.059723 17772324.0 161.589813 17769.0 163.037537 7313.0 165.07016 30085.0 175.038879 1301999.0 181.013428 9628.0 182.072708 21946.0 183.08078 9154.0 194.071091 11048.0 197.096527 73579.0 210.067841 21136.0 211.075089 72966.0 222.068817 7835.0 223.073456 6708.0 225.090729 155103.0 235.074417 44267.0 238.062592 21910.0 241.085541 134338.0 250.061859 8269.0 251.069168 9582.0 252.076126 9120.0 253.08551 655963.0 255.100647 79827.0 263.063995 20817.0 265.085663 238151.0 268.072296 57565.0 272.069946 31099.0 281.866638 10273.0 283.0961 17405392.0 284.332642 21197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104855 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2-methoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H14O4/c1-19-15-5-3-2-4-12(15)6-8-14(18)13-7-9-16-17(10-13)21-11-20-16/h2-10H,11H2,1H3/b8-6+ INCHIAUX=WLPPIQFQOIOZAI-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104855 SCANS=2421 65.039032 3161.0 69.082947 2908.0 73.941322 2817.0 91.054314 5155.0 92.365799 3756.0 105.069908 69696.0 118.634277 3474.0 133.064758 12393.0 135.044022 2587158.0 146.036072 23481.0 147.044846 4959.0 147.220123 3072.0 149.023315 1364117.0 161.059692 453649.0 165.07019 6406.0 175.038605 46195.0 177.054092 4415.0 183.080658 17916.0 197.097275 3897.0 211.074722 19308.0 225.091843 4539.0 241.085693 3731499.0 262.558319 3195.0 268.072418 6873.0 283.096191 2574373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104856 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2-methoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H14O4/c1-19-15-5-3-2-4-12(15)6-8-14(18)13-7-9-16-17(10-13)21-11-20-16/h2-10H,11H2,1H3/b8-6+ INCHIAUX=WLPPIQFQOIOZAI-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104856 SCANS=2422 53.551628 2195.0 59.852299 2349.0 71.782272 2277.0 87.837021 2337.0 90.97641 5386.0 92.378777 2802.0 103.666199 2309.0 155.093643 2142.0 209.708481 3917.0 264.652893 2456.0 305.077942 336242.0 305.166962 10444.0 305.209534 5411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104857 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3'-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=DYARIVMCYYQNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104857 SCANS=2423 68.997528 6556.0 74.346733 3261.0 82.11338 3779.0 86.073776 3275.0 92.370293 3892.0 98.984573 4117.0 106.575119 3381.0 118.645409 4717.0 119.048866 6424.0 136.200241 5387.0 137.022934 42671.0 145.028549 31190.0 149.681396 3792.0 155.033981 14898.0 157.962189 5218.0 169.067001 3920.0 189.150223 4089.0 213.922516 10984.0 227.067688 7176.0 238.062424 7637.0 254.015594 10548.0 254.057266 17501.0 255.06488 19000334.0 256.119629 14414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104858 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=DYARIVMCYYQNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104858 SCANS=2424 61.343941 2848.0 77.192787 3562.0 91.018593 25345.0 116.928909 4429.0 117.034523 19279.0 133.02951 4008.0 135.00882 145293.0 153.019318 47990.0 180.057785 3327.0 181.06572 20227.0 183.045334 13144.0 185.06044 14081.0 196.053253 5357.0 197.06076 16278.0 208.053619 11801.0 209.061432 32956.0 210.032211 4315.0 211.039536 13260.0 224.046677 28135.0 225.055374 33256.0 234.931259 4390.0 236.045975 5164.0 252.005508 5526.0 252.044983 11587.0 253.050812 12983730.0 254.104584 4496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104859 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3'-Dihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=DYARIVMCYYQNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104859 SCANS=2425 66.748596 3592.0 82.403633 5111.0 104.290482 3023.0 132.041443 3220.0 135.008469 5117.0 136.222244 3703.0 149.270996 3277.0 201.581055 3320.0 209.191162 5953.0 209.2108 4859.0 251.995712 4353.0 253.050705 5380102.0 392.998322 4025.0 507.108246 12779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104860 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3'-Dihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=DYARIVMCYYQNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104860 SCANS=2426 50.986408 2044.0 53.93549 2098.0 68.40667 1961.0 73.636932 2005.0 75.951431 2301.0 104.279259 2364.0 112.281937 2142.0 118.649132 2430.0 277.046783 473696.0 277.177246 4477.0 295.055206 21563.0 318.073822 11039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104861 PEPMASS=313.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-Diphenyl-7-hydroxycoumarin CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H INCHIAUX=AABUKWVVUWBZCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104861 SCANS=2427 61.08884 2610.0 66.747276 3114.0 82.404228 3551.0 85.192947 3689.0 104.292976 4075.0 117.034866 3871.0 124.173363 3087.0 136.217987 3844.0 174.956406 5817.0 176.961365 4542.0 236.062546 3821.0 269.096954 136294.0 271.078339 5586.0 279.788239 3018.0 285.090088 26337.0 312.07962 13791.0 313.087006 10189673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104862 PEPMASS=315.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-Diphenyl-7-hydroxycoumarin CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H INCHIAUX=AABUKWVVUWBZCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104862 SCANS=2428 68.997704 17725.0 71.550163 3544.0 80.247337 3064.0 83.104691 4131.0 91.054337 24948.0 92.364807 3821.0 105.033752 18484.0 114.161507 3602.0 115.054367 3710.0 119.271881 4117.0 137.023407 49789.0 153.069885 4247.0 165.069824 130495.0 166.078583 3471.0 178.077835 22761.0 181.064758 252527.0 193.065155 3644.0 194.073105 25056.0 202.078018 6593.0 209.059708 37788.0 209.419754 5346.0 209.439636 5550.0 215.08577 32065.0 216.093842 17563.0 217.10112 113768.0 226.077759 6103.0 228.09259 62348.0 229.099411 26844.0 231.080002 23034.0 231.116318 13590.0 239.086472 15966.0 240.093231 6870.0 241.100677 175013.0 243.118835 5067.0 244.087845 27221.0 245.095901 6254.0 247.111343 5444.0 250.06012 4375.0 251.085327 4628.0 252.092941 113859.0 253.101151 101806.0 254.109756 6240.0 255.078842 28624.0 256.088654 47212.0 257.096252 4531.0 259.11145 1035959.0 268.087128 4262.0 269.095703 88789.0 270.103455 30725.0 271.075928 5120.0 271.109589 6997.0 272.084686 6115.0 273.091064 5664.0 273.92627 5248.0 279.088684 5164.0 286.099579 4814.0 287.105469 101289.0 297.089081 6267.0 300.080444 13623.0 313.088409 4463.0 313.662994 8465.0 314.090942 31544.0 315.101044 11680925.0 316.548584 7567.0 323.808563 4164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104863 PEPMASS=337.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-Diphenyl-7-hydroxycoumarin CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H INCHIAUX=AABUKWVVUWBZCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104863 SCANS=2429 87.856194 2760.0 95.235893 2509.0 97.259651 2554.0 101.003342 3588.0 104.445534 2608.0 114.113831 2682.0 136.590012 2608.0 141.689011 2602.0 175.148712 2657.0 204.0681 2676.0 276.938599 3981.0 337.08313 4004617.0 337.751801 3303.0 355.09256 34142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104864 PEPMASS=627.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-Diphenyl-7-hydroxycoumarin CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H INCHIAUX=AABUKWVVUWBZCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104864 SCANS=2430 55.33268 2669.0 66.741417 3106.0 79.85392 2548.0 85.152382 3133.0 92.95575 2742.0 122.428543 2779.0 279.221375 3261.0 313.086975 131653.0 349.295471 2943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104865 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=50-03-3 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104865 SCANS=2431 61.028969 849158.0 61.57695 462836.0 66.423737 499040.0 66.789658 500776.0 69.034233 713265.0 69.070389 554231.0 74.163017 543328.0 77.063858 646780.0 79.054916 747054.0 81.070183 1217873.0 82.377274 621608.0 92.353683 631225.0 93.070236 1247440.0 95.086014 979923.0 97.065201 8529924.0 99.044243 1172686.0 101.023827 5942232.0 104.257767 719249.0 105.070007 2337420.0 107.085663 2100562.0 109.065109 3511015.0 119.085533 7264618.0 121.064972 15313567.0 123.08065 4409208.0 131.085403 2158781.0 133.023773 513127.0 133.064682 805123.0 133.100754 1309846.0 135.0802 3666172.0 137.09549 603762.0 143.085419 2718661.0 145.101562 4399697.0 147.080109 3947779.0 147.116821 2052395.0 149.095718 1155033.0 155.084366 1138976.0 157.100983 2864320.0 159.080429 2171935.0 159.11676 4089644.0 161.095947 2439753.0 163.111557 4440818.0 168.996384 585462.0 169.101395 3808490.0 171.116745 2865884.0 173.096481 5073931.0 173.133316 713744.0 175.111679 3164930.0 181.101028 999668.0 183.117126 3443492.0 185.095673 2397521.0 185.131027 3694135.0 187.111572 5421996.0 189.127106 694469.0 195.11673 1321543.0 197.095596 797788.0 197.131699 1975828.0 199.111237 2061077.0 199.148911 1268569.0 201.12793 2434985.0 207.116486 769221.0 209.13269 2633391.0 211.111313 859956.0 211.147095 712752.0 213.127045 3965700.0 215.142227 744418.0 221.132797 1000807.0 223.111862 794440.0 223.146957 4200621.0 225.126907 3462612.0 225.16272 604632.0 227.142517 2174140.0 229.157486 2077483.0 231.138138 941829.0 239.142639 7204462.0 241.157822 13817334.0 249.16275 1239302.0 251.142441 4122987.0 251.177505 544308.0 253.157501 979984.0 263.14328 1851742.0 263.176422 1174478.0 265.158356 1098127.0 267.139435 879286.0 267.173309 8451749.0 268.181976 976788.0 269.189056 3199550.0 281.15213 2337019.0 281.189301 6634966.0 285.183411 965031.0 287.201019 926310.0 291.173218 9394837.0 297.181244 840623.0 299.199829 4670155.0 309.184235 41667856.0 327.194824 45566060.0 345.20578 8084782.0 369.206299 9476491.0 387.214386 7354799.0 405.226501 235390112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104866 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=50-03-3 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104866 SCANS=2432 56.221218 35919.0 56.393959 43110.0 67.86438 46297.0 118.631157 40549.0 136.184464 42801.0 156.393005 44591.0 182.180466 49572.0 439.189667 4290303.0 453.104584 47552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104867 PEPMASS=427.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=50-03-3 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104867 SCANS=2433 53.251431 9708.0 55.685452 8259.0 60.52692 7701.0 69.899857 8099.0 74.926514 8724.0 76.15844 9070.0 96.359596 8874.0 118.634216 11797.0 136.184357 12389.0 171.687378 9148.0 367.188049 13426.0 376.687317 8329.0 409.97287 8484.0 427.208405 8988221.0 445.216553 11693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104868 PEPMASS=403.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=50-03-3 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104868 SCANS=2434 56.968121 8846.0 58.050308 7623.0 59.013401 14118030.0 71.013527 17202.0 73.029213 70299.0 83.013443 11151.0 92.359428 11913.0 101.024544 83841.0 105.47892 9029.0 125.060913 33228.0 137.060776 39588.0 150.662659 8072.0 189.092087 40270.0 231.139404 12686.0 265.339172 8114.0 282.126221 43465.0 297.150116 147748.0 301.181122 208019.0 313.179718 14304.0 315.159149 44487.0 329.176392 398327.0 331.191803 316160.0 343.191681 563620.0 345.169495 10322.0 347.186584 33766.0 361.201477 12219.0 363.181885 41461.0 373.20282 115164.0 385.204559 65810.0 403.212952 1409527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104869 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cabreuvin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1 INCHI=InChI=1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3 INCHIAUX=UKWLNMIPRJLYGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104869 SCANS=2435 55.20726 7427.0 64.464859 7513.0 91.054817 31459.0 107.01368 11807.0 121.064873 83307.0 124.050468 56612.0 125.054062 12433.0 135.044632 40749.0 137.060745 37639.0 143.572601 7896.0 147.044342 7813.0 148.051773 178345.0 150.030731 9875.0 151.038834 393473.0 151.075836 46710.0 163.039215 34090.0 163.075577 30114.0 168.042648 17216.0 174.030472 11892.0 176.047089 177086.0 177.054733 109344.0 181.049408 885436.0 190.792877 10426.0 211.074478 13430.0 213.053131 10499.0 216.05513 39152.0 224.08345 51554.0 225.09227 18569.0 227.068497 29221.0 237.055405 40796.0 239.070526 37202.0 240.078949 11547.0 241.08725 14968.0 247.069687 27810.0 248.899414 11488.0 251.069901 890486.0 252.077774 1133749.0 253.084167 55170.0 254.092758 34124.0 255.065186 58872.0 256.07193 44368.0 257.116699 447228.0 265.048553 41824.0 266.057312 45812.0 267.064178 194399.0 268.073425 16405.0 269.0802 752793.0 270.086182 74328.0 271.142975 12326.0 279.029266 18917.0 279.064819 791588.0 280.072754 2022273.0 281.080627 363647.0 282.086151 94033.0 283.060272 413070.0 283.093506 16985.0 284.066833 41004.0 285.075897 36420.0 285.112335 69886.0 295.108032 325836.0 297.075378 4099564.0 298.082916 1414484.0 311.672058 37227.0 312.096436 13632.0 313.106567 53174552.0 314.5513 39656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104870 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cabreuvin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1 INCHI=InChI=1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3 INCHIAUX=UKWLNMIPRJLYGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104870 SCANS=2436 52.403858 2797.0 69.449188 2482.0 75.045738 2435.0 76.515106 2299.0 104.280724 2654.0 220.617477 2948.0 335.089172 2310253.0 335.135559 222525.0 335.218109 37384.0 353.099701 38979.0 354.261139 2993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104871 PEPMASS=364.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Coumarin 338 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3 INCHI=InChI=1S/C20H23NO4/c1-20(2,3)25-19(23)15-11-13-10-12-6-4-8-21-9-5-7-14(16(12)21)17(13)24-18(15)22/h10-11H,4-9H2,1-3H3 INCHIAUX=XSHJSSYQUYNTBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104871 SCANS=2437 69.245354 14980.0 126.888451 14541.0 178.763077 15008.0 184.226425 17143.0 306.698456 54134.0 308.088745 46293432.0 309.489807 30554.0 326.099548 63867.0 349.11319 114526.0 364.151184 26716764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104872 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Coumarin 338 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3 INCHI=InChI=1S/C20H23NO4/c1-20(2,3)25-19(23)15-11-13-10-12-6-4-8-21-9-5-7-14(16(12)21)17(13)24-18(15)22/h10-11H,4-9H2,1-3H3 INCHIAUX=XSHJSSYQUYNTBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104872 SCANS=2438 59.46191 2596.0 63.424759 2842.0 75.026237 2498.0 104.25666 2468.0 164.389755 2860.0 214.085251 4108.0 214.117844 5233.0 220.111954 2559.0 221.649017 2485.0 241.106857 17187.0 242.112289 35580.0 256.097168 4277.0 258.076447 12897.0 268.096344 774334.0 285.099152 96542.0 286.104797 869754.0 305.080078 4926.0 306.738037 2825.0 313.568665 3973.0 314.070251 13814.0 342.041931 16313.0 342.090668 7600.0 342.166656 271118.0 342.373566 4440.0 360.077942 3585.0 383.92865 2991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104873 PEPMASS=272.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(3-methoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=QSPWHYKWXYTIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104873 SCANS=2439 51.690109 2672.0 53.038952 2739.0 58.799221 3278.0 65.039093 7010.0 65.146812 2907.0 91.054367 11470.0 92.374451 3645.0 93.033348 21392.0 95.01268 3824.0 95.04924 73961.0 98.868668 3079.0 111.043747 35821.0 122.059959 71624.0 123.043907 297019.0 125.059593 86237.0 125.069527 5880.0 135.055191 5011.0 148.039642 5269.0 149.023224 3071383.0 150.054733 388248.0 162.054382 5003.0 168.065765 3757.0 212.973526 5444.0 216.377945 2848.0 254.053329 3232.0 254.081589 15762.0 270.936523 4575.0 272.091187 4254386.0 273.252594 3315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104874 PEPMASS=294.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(3-methoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=QSPWHYKWXYTIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104874 SCANS=2440 69.540337 1960.0 89.999527 2156.0 92.366859 2641.0 104.274696 2926.0 107.349678 2346.0 119.118019 2273.0 184.154175 2602.0 211.761826 2793.0 294.073029 1517701.0 312.081879 20082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104875 PEPMASS=270.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(3-methoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=QSPWHYKWXYTIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104875 SCANS=2441 53.576389 2225.0 62.533939 2698.0 68.859047 1958.0 78.843407 2246.0 82.405991 2164.0 91.018753 12356.0 92.04113 2334.0 92.049828 2456.0 93.03437 21923.0 102.155083 2110.0 104.050293 3920.0 109.029037 2679.0 121.029449 18375.0 134.02446 31028.0 148.040527 4777.0 201.882172 2502.0 202.131714 2496.0 207.557663 10109.0 207.580978 4381.0 226.050247 16290.0 227.059677 4159.0 227.965057 6771.0 240.067245 13725.0 242.082535 17414.0 254.04541 17641.0 255.054031 28339.0 270.07724 712331.0 293.808105 2337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104876 PEPMASS=306.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(3-methoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=QSPWHYKWXYTIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104876 SCANS=2442 53.010921 2352.0 103.354843 2418.0 110.662743 2271.0 127.644241 2261.0 136.210724 2531.0 211.128906 2798.0 211.149612 2616.0 244.418274 2145.0 274.836914 2276.0 279.892059 2490.0 305.985901 11083.0 329.601135 2188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104877 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104877 SCANS=2443 56.370628 2994.0 57.847672 3444.0 69.645767 3395.0 86.652512 3180.0 151.038849 16576.0 168.041779 4103.0 251.070724 3863.0 255.06485 23845.0 269.07962 54078.0 270.087616 7612.0 283.059479 62603.0 284.065155 3613.0 285.075867 13595.0 296.06485 6014.0 297.075043 98825.0 298.082733 346350.0 299.05368 4087.0 299.09137 3878.0 300.061737 35215.0 301.069641 52126.0 311.054565 17558.0 313.069885 566500.0 314.040588 23479.0 314.078217 4274.0 315.085571 464181.0 325.02713 6570.0 325.070404 157005.0 326.078125 199674.0 326.121765 7726.0 327.048035 8454.0 327.085388 69883.0 328.055969 4649.0 328.093506 13402.0 329.064911 1074883.0 330.072052 5075.0 341.064178 12677.0 343.031982 7057.0 343.080688 331361.0 344.088318 437218.0 357.357727 7154.0 359.111816 7497895.0 360.874756 9448.0 373.562775 4157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104878 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104878 SCANS=2444 58.37854 2665.0 78.016853 2772.0 87.295731 3258.0 151.039154 4537.0 209.916519 5252.0 238.219727 9593.0 251.067841 3501.0 255.064178 12841.0 269.079926 21741.0 270.088257 3927.0 283.059418 38326.0 285.073334 3812.0 297.07605 48878.0 298.082611 190571.0 300.061737 11793.0 301.070526 19938.0 313.069794 273623.0 314.040405 13024.0 315.085541 235994.0 325.070221 86255.0 326.077576 96946.0 327.085052 33545.0 328.094635 5245.0 329.06488 568342.0 335.84726 6417.0 341.065674 4206.0 343.033173 4595.0 343.080505 167531.0 344.088104 213551.0 359.111725 4236994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104879 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104879 SCANS=2445 104.27066 3664.0 269.005249 5005.0 274.89447 5744.0 284.033081 35871.0 288.907928 4730.0 292.904999 5019.0 297.004425 44893.0 297.039032 4554.0 299.056122 94376.0 310.914307 24674.0 312.027771 281743.0 312.83963 4074.0 327.0513 554577.0 342.074646 1078419.0 357.098267 1652704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104880 PEPMASS=381.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104880 SCANS=2446 59.98814 4096.0 61.146389 3216.0 64.479156 3620.0 64.532303 3314.0 92.359047 4888.0 109.647873 3225.0 152.577194 3526.0 157.935501 3719.0 163.818161 3656.0 211.94487 3675.0 323.050293 6872.0 337.064148 5913.0 349.067017 7625.0 350.076782 4778.0 351.046631 883181.0 361.281891 4785.0 365.062622 38080.0 366.070221 538185.0 381.09375 13838589.0 399.101501 35309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104881 PEPMASS=381.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104881 SCANS=2447 54.9324 3167.0 63.76683 2451.0 67.001122 2398.0 68.325813 2653.0 92.39212 3184.0 136.229935 4773.0 202.865921 2972.0 351.046692 136647.0 365.062988 6298.0 366.070587 86568.0 381.093781 2429227.0 399.102356 6343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104882 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104882 SCANS=2448 50.70805 2483.0 53.30777 2463.0 104.320396 2449.0 113.668053 2749.0 138.425827 2464.0 159.319336 2326.0 212.193069 3131.0 268.851318 4846.0 284.031403 24600.0 292.980927 6251.0 296.031067 2833.0 297.003937 37697.0 299.056061 67764.0 312.027283 211885.0 312.840485 5264.0 327.05072 426369.0 332.266724 3362.0 342.074249 844344.0 357.097839 1368377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104883 PEPMASS=403.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104883 SCANS=2449 54.351589 2098.0 60.210869 2218.0 65.70623 2269.0 70.458778 2182.0 77.790871 2228.0 89.520599 2880.0 92.506432 2444.0 118.639633 3259.0 127.651604 2248.0 136.188751 3450.0 190.324493 2282.0 211.601776 2301.0 233.666641 2290.0 328.553406 2668.0 342.075653 14254.0 357.099213 31956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104884 PEPMASS=403.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104884 SCANS=2450 55.903091 2190.0 56.41143 2431.0 57.398689 2194.0 68.717003 2278.0 82.426247 2540.0 92.407867 2391.0 102.302597 2446.0 106.727524 2346.0 111.867317 2321.0 118.68924 2758.0 327.050476 13693.0 342.074768 33134.0 357.097717 125864.0 402.979889 3920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104885 PEPMASS=300.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-ethyl-2-methylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO3/c1-5-13-8-6-7-12(2)17(13)19-18(20)14-9-10-15(21-3)16(11-14)22-4/h6-11H,5H2,1-4H3,(H,19,20) INCHIAUX=BWFSLFAIZRXQIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104885 SCANS=2451 60.747681 3497.0 79.054428 7591.0 91.054543 5525.0 104.285782 4028.0 107.049149 61009.0 109.064789 4108.0 114.008507 3266.0 119.085617 22919.0 120.080887 5519.0 122.03537 5230.0 124.051849 586754.0 126.031273 5258.0 132.080353 6775.0 134.060257 4791.0 134.096375 108351.0 136.216385 3620.0 137.095795 4503.0 139.075287 790389.0 144.08078 164850.0 144.092529 4436.0 155.069427 5796.0 162.091156 193652.0 163.805756 3790.0 165.054535 3519456.0 210.187393 3737.0 253.875214 3296.0 272.128662 4616.0 282.149902 6533.0 285.134918 12526.0 300.158905 7056501.0 301.520538 4056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104886 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-ethyl-2-methylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO3/c1-5-13-8-6-7-12(2)17(13)19-18(20)14-9-10-15(21-3)16(11-14)22-4/h6-11H,5H2,1-4H3,(H,19,20) INCHIAUX=BWFSLFAIZRXQIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104886 SCANS=2452 50.681999 2809.0 51.524712 3016.0 52.492271 2896.0 55.674549 3133.0 57.939732 3184.0 70.814087 2753.0 75.815018 3053.0 82.704376 2321.0 96.148216 3100.0 121.064774 91442.0 122.068047 49472.0 130.065109 55393.0 130.530289 2779.0 131.06871 39866.0 137.697235 3378.0 142.216431 2971.0 144.081268 19666.0 156.08078 135621.0 157.08844 702878.0 158.097229 12626.0 173.1073 268957.0 174.110779 312881.0 179.871185 2966.0 293.738403 2812.0 299.059814 4802.0 305.13559 3136.0 307.115173 4791.0 322.140228 4693693.0 340.149811 12178.0 363.167542 111008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104887 PEPMASS=298.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-ethyl-2-methylphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO3/c1-5-13-8-6-7-12(2)17(13)19-18(20)14-9-10-15(21-3)16(11-14)22-4/h6-11H,5H2,1-4H3,(H,19,20) INCHIAUX=BWFSLFAIZRXQIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104887 SCANS=2453 55.163399 2427.0 73.200798 2269.0 80.916328 4468.0 82.404282 2142.0 87.925087 2521.0 89.31649 2162.0 99.827507 2086.0 103.92028 3536.0 123.008842 5023.0 123.04557 2535.0 142.35849 2091.0 160.07663 2994.0 173.29454 2330.0 179.936218 11801.0 223.65094 2439.0 229.913101 4612.0 229.963959 10355.0 239.108444 2639.0 254.082504 9323.0 268.098114 38717.0 270.405182 2528.0 280.138123 2516.0 282.113953 3911.0 283.121887 22561.0 297.982605 10805.0 298.144867 355029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104888 PEPMASS=323.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(benzimidazol-2-ylmethylthio)-1-benzyl-1,2,3,4-tetraazole CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(Cn2nnnc2SCc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C16H14N6S/c1-2-6-12(7-3-1)10-22-16(19-20-21-22)23-11-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H,17,18) INCHIAUX=VHWNAFASIAKDIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104888 SCANS=2454 50.84547 3159.0 73.952637 3663.0 77.039543 4002.0 87.605888 2935.0 87.826683 3582.0 91.054337 148923.0 92.378067 3592.0 112.752411 3926.0 118.656998 3711.0 119.060364 295595.0 131.060303 578690.0 132.068069 58012.0 146.070816 37666.0 147.056351 4263.0 161.082062 4517.0 162.493774 7116.0 163.032288 9387802.0 163.573624 8568.0 164.039795 80874.0 165.047287 3237.0 176.040146 33266.0 185.400131 4028.0 188.027863 22968.0 190.042923 13469.0 195.348404 3411.0 218.385315 3505.0 221.107269 4475.0 222.115082 4449.0 236.117126 4509.0 253.078537 42051.0 295.100708 64887.0 323.106781 1549717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104889 PEPMASS=321.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(benzimidazol-2-ylmethylthio)-1-benzyl-1,2,3,4-tetraazole CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(Cn2nnnc2SCc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C16H14N6S/c1-2-6-12(7-3-1)10-22-16(19-20-21-22)23-11-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H,17,18) INCHIAUX=VHWNAFASIAKDIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104889 SCANS=2455 57.277672 2509.0 62.289341 2219.0 64.034767 2425.0 66.756279 2317.0 71.978401 27096.0 73.159058 2051.0 73.967056 3287.0 79.536163 2503.0 116.928627 2611.0 146.960709 2721.0 148.666489 2389.0 161.017563 3317.0 174.955612 19092.0 186.449768 2520.0 191.039581 1683800.0 191.73732 2573.0 239.880402 2771.0 270.583374 2850.0 321.092255 10818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104890 PEPMASS=345.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(benzimidazol-2-ylmethylthio)-1-benzyl-1,2,3,4-tetraazole CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(Cn2nnnc2SCc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C16H14N6S/c1-2-6-12(7-3-1)10-22-16(19-20-21-22)23-11-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H,17,18) INCHIAUX=VHWNAFASIAKDIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104890 SCANS=2456 63.09737 2829.0 65.066917 2643.0 153.042328 4971.0 154.049942 9698.0 155.057983 53426.0 159.296051 2401.0 171.811615 3094.0 185.01442 63484.0 186.022171 62873.0 187.029541 3141.0 212.024902 12300.0 226.028 43172.0 294.865295 2489.0 317.048828 4616.0 317.082764 241024.0 345.088898 1201868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104891 PEPMASS=357.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(benzimidazol-2-ylmethylthio)-1-benzyl-1,2,3,4-tetraazole CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(Cn2nnnc2SCc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C16H14N6S/c1-2-6-12(7-3-1)10-22-16(19-20-21-22)23-11-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H,17,18) INCHIAUX=VHWNAFASIAKDIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104891 SCANS=2457 54.477638 1930.0 59.349972 1990.0 63.441479 2270.0 71.978394 5704.0 72.845078 2345.0 73.963219 2712.0 97.319717 2156.0 116.928429 3270.0 120.63031 2549.0 185.431931 2843.0 191.039871 717839.0 211.711121 2887.0 224.860916 5926.0 257.899475 2331.0 268.850891 4488.0 312.840515 12250.0 321.092743 226063.0 356.830322 3548.0 356.991821 3103.0 364.42868 2759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104892 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(O)c2ccccc21 INCHI=InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)9(12)6-10(11)13/h2-6,12H,1H3 INCHIAUX=RTNPPPQVXREFKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104892 SCANS=2458 61.966301 2437.0 62.479542 2613.0 68.997429 2484.0 73.962479 2814.0 75.460831 2576.0 78.997139 3724.0 97.007248 5485.0 103.852341 2514.0 106.065079 5134.0 106.991814 14605.0 108.080971 4271.0 125.002831 38071.0 134.060043 194146.0 152.937881 3728.0 158.002243 15468.0 175.060364 3612.0 175.467377 10973.0 176.070572 6537373.0 176.678619 7204.0 185.416656 2785.0 198.043533 4880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104893 PEPMASS=174.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(O)c2ccccc21 INCHI=InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)9(12)6-10(11)13/h2-6,12H,1H3 INCHIAUX=RTNPPPQVXREFKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104893 SCANS=2459 52.569672 2391.0 61.496391 2704.0 63.244419 2322.0 76.360352 2851.0 99.926041 44321.0 115.920761 36317.0 116.928528 29480.0 118.966454 31020.0 131.037704 5269.0 146.961319 382284.0 150.541962 2806.0 159.032806 52125.0 170.539246 2699.0 174.056152 3752204.0 174.956238 43747.0 175.058655 2984.0 200.292435 2668.0 212.364807 3342.0 301.69397 2821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104894 PEPMASS=301.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(5-iodo-2-methylindol-3-yl)ethylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(I)cc2c1CCN INCHI=InChI=1S/C11H13IN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3 INCHIAUX=CGAUVNDNYGZXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104894 SCANS=2460 54.397881 3192.0 82.412209 3618.0 104.302322 3673.0 114.45295 3079.0 119.265877 3112.0 127.217392 3350.0 130.065079 98339.0 142.999969 3748.0 154.065506 4596.0 156.080673 315085.0 157.088577 2103129.0 173.082794 3956.0 185.425446 3756.0 189.078293 397502.0 210.709824 4871.0 236.877289 4763.0 254.885254 3789.0 268.968445 22512.0 283.992828 11532531.0 301.019257 170445.0 301.058014 4909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104895 PEPMASS=601.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(5-iodo-2-methylindol-3-yl)ethylamine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(I)cc2c1CCN INCHI=InChI=1S/C11H13IN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3 INCHIAUX=CGAUVNDNYGZXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104895 SCANS=2461 50.988331 2356.0 54.48238 2646.0 60.542419 2675.0 67.419189 3192.0 69.582672 2832.0 73.49662 2438.0 75.419289 2821.0 80.958183 3082.0 89.454697 2769.0 92.386711 3311.0 94.840729 2897.0 122.351257 2816.0 124.198219 2730.0 145.307297 2871.0 153.033478 2937.0 157.088593 29591.0 283.992889 283483.0 301.019287 141977.0 349.865784 3179.0 375.41745 3173.0 622.498779 2918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104896 PEPMASS=299.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(5-iodo-2-methylindol-3-yl)ethylamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(I)cc2c1CCN INCHI=InChI=1S/C11H13IN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3 INCHIAUX=CGAUVNDNYGZXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104896 SCANS=2462 52.67527 2104.0 53.877239 2072.0 56.878368 2032.0 66.702347 2329.0 67.22934 2197.0 70.184517 2023.0 106.42614 2182.0 108.320839 2341.0 125.460609 2455.0 126.905037 329475.0 127.511612 2217.0 129.558563 2322.0 136.246918 3439.0 170.714523 2564.0 201.685745 2267.0 216.958771 2628.0 223.038589 2428.0 248.021027 2853.0 299.005188 500664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104897 PEPMASS=334.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(5-iodo-2-methylindol-3-yl)ethylamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(I)cc2c1CCN INCHI=InChI=1S/C11H13IN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3 INCHIAUX=CGAUVNDNYGZXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104897 SCANS=2463 62.014648 2365.0 66.97464 2591.0 76.764687 2243.0 77.245758 2321.0 85.877289 2202.0 87.763344 2201.0 92.402451 2611.0 97.785553 2643.0 104.317436 2957.0 118.686073 3124.0 128.407684 1926.0 198.864777 3077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104898 PEPMASS=368.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-octyloxyethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCOCCN=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H33NO5/c1-5-6-7-8-9-10-12-26-13-11-21-20(22)16-14-17(23-2)19(25-4)18(15-16)24-3/h14-15H,5-13H2,1-4H3,(H,21,22) INCHIAUX=GFUHMQDKXYEGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104898 SCANS=2464 50.730549 42682.0 56.882351 45757.0 61.913368 40632.0 62.40274 39380.0 62.421761 37625.0 75.044403 41902.0 79.054626 319755.0 80.375542 37230.0 81.033699 54500.0 81.070091 205942.0 92.381622 42683.0 95.049377 43611.0 96.05719 49642.0 107.050087 56017.0 109.064407 395285.0 111.080139 101658.0 113.023178 209065.0 113.059448 48131.0 118.66465 51154.0 122.036247 208848.0 124.051697 409349.0 128.046951 326527.0 136.219589 48127.0 137.023941 44186.0 139.075302 1230761.0 141.017822 394418.0 143.071671 52218.0 151.039032 50276.0 152.046661 1196660.0 156.041504 781510.0 167.069992 209478.0 169.086197 65017.0 180.041306 77494.0 184.037598 75516.0 185.081772 315097.0 192.06546 847283.0 195.064987 135453200.0 205.072617 329026.0 208.060364 190573.0 209.088257 158890.0 222.07666 220466.0 223.08371 222497.0 238.106949 35245148.0 256.118011 96539.0 350.231232 252135.0 368.24231 38830944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104899 PEPMASS=390.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-octyloxyethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCOCCN=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H33NO5/c1-5-6-7-8-9-10-12-26-13-11-21-20(22)16-14-17(23-2)19(25-4)18(15-16)24-3/h14-15H,5-13H2,1-4H3,(H,21,22) INCHIAUX=GFUHMQDKXYEGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104899 SCANS=2465 66.746101 18065.0 84.202438 15940.0 92.382431 19344.0 97.432564 17922.0 104.293373 21328.0 115.583061 16908.0 126.858093 17988.0 246.079712 20529.0 260.641083 18542.0 285.391052 19140.0 375.200897 116578.0 388.233917 27408.0 390.224335 61771152.0 392.22818 34029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104900 PEPMASS=402.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-octyloxyethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCOCCN=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H33NO5/c1-5-6-7-8-9-10-12-26-13-11-21-20(22)16-14-17(23-2)19(25-4)18(15-16)24-3/h14-15H,5-13H2,1-4H3,(H,21,22) INCHIAUX=GFUHMQDKXYEGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104900 SCANS=2466 57.641861 2499.0 61.987862 3855.0 79.368202 2007.0 82.416779 2694.0 108.791107 2261.0 109.555901 2212.0 129.976151 9271.0 158.003265 2996.0 187.877335 2399.0 208.047211 12492.0 303.247589 5157.0 382.976929 2481.0 401.987671 11382.0 402.984222 4215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104901 PEPMASS=445.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-1,3-dimethyl-8-(2-pyridylmethyl)-1,3,5-trihydro-4-imidazolino[1, 2-h]purine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(Cc4ccccn4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C25H28N6O2/c1-28-21-20(22(32)29(2)24(28)33)31-14-19(25-10-15-7-16(11-25)9-17(8-15)12-25)30(23(31)27-21)13-18-5-3-4-6-26-18/h3-6,14-17H,7-13H2,1-2H3 INCHIAUX=RFURXZCEEFOOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104901 SCANS=2467 55.054859 26486.0 56.174179 12385.0 56.177158 12097.0 56.725449 5766.0 57.070419 5560.0 60.53511 5789.0 67.05069 10639.0 67.054543 218100.0 69.070137 32133.0 70.486511 6723.0 74.578087 4742.0 77.038986 8185.0 79.054413 778901.0 81.069946 164925.0 91.054176 71904.0 93.069847 1226884.0 96.734558 6840.0 104.939087 6351.0 105.069328 8363.0 107.08535 1246419.0 133.101166 29154.0 135.116577 20400142.0 153.534454 8757.0 176.143387 8902.0 211.398956 6644.0 270.096832 14323.0 309.108276 106480.0 311.124969 108504.0 353.180969 70354.0 360.212433 7254.0 366.188049 9003.0 367.195862 7217.0 388.210907 30094.0 430.210327 36358.0 444.224365 14036.0 445.233276 26723780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104902 PEPMASS=467.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-1,3-dimethyl-8-(2-pyridylmethyl)-1,3,5-trihydro-4-imidazolino[1, 2-h]purine-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(Cc4ccccn4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C25H28N6O2/c1-28-21-20(22(32)29(2)24(28)33)31-14-19(25-10-15-7-16(11-25)9-17(8-15)12-25)30(23(31)27-21)13-18-5-3-4-6-26-18/h3-6,14-17H,7-13H2,1-2H3 INCHIAUX=RFURXZCEEFOOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104902 SCANS=2468 55.667 2596.0 85.616417 2704.0 86.824989 2549.0 104.272926 2698.0 135.116455 25521.0 148.516953 3279.0 150.687439 2618.0 189.449768 2606.0 255.187729 2884.0 262.923035 3967.0 267.250885 3139.0 348.302307 3427.0 351.181396 16047.0 364.211914 17699.0 410.216888 39600.0 436.196747 5153.0 467.215759 1323892.0 468.165192 2623.0 485.225555 5508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104903 PEPMASS=302.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-thiol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-7-6-19-13-11(18-14(19)21)12(15)16-8-17-13/h2-5,8H,6-7H2,1H3,(H,18,21)(H2,15,16,17) INCHIAUX=KKSYXUAEBWBHOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104903 SCANS=2469 59.79332 10925.0 65.038757 4782.0 66.19812 4514.0 67.054581 4150.0 73.951477 5847.0 79.054314 6503.0 82.394417 5602.0 91.054497 27512.0 92.376747 4583.0 105.070137 11527.0 107.049538 7959.0 107.085419 154514.0 108.056152 9400.0 109.06356 26914.0 110.058563 95225.0 117.069527 19945.0 135.054794 7023.0 135.066788 27420.0 135.0802 250265.0 136.061981 88194.0 136.073303 9937.0 137.082214 66926.0 140.015427 4940.0 140.026917 10149.0 150.01239 7232.0 150.077011 69101.0 151.006592 6347.0 152.014847 6663.0 152.027618 110816.0 153.022949 40693.0 160.061447 30228.0 161.069687 35971.0 162.077225 425259.0 166.017807 181487.0 167.025574 1012233.0 167.038269 85052.0 168.033661 1396636.0 169.022217 5250.0 170.037766 27061.0 176.05603 20625.0 177.022949 116138.0 177.1474 4965.0 180.033585 1570854.0 194.049286 12449517.0 195.056976 1984055.0 195.088364 19089.0 195.097382 11582.0 196.065216 20791.0 223.523911 5208.0 254.878723 6219.0 300.753845 6917.0 302.106354 31588734.0 303.467316 10518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104904 PEPMASS=300.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-thiol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-7-6-19-13-11(18-14(19)21)12(15)16-8-17-13/h2-5,8H,6-7H2,1H3,(H,18,21)(H2,15,16,17) INCHIAUX=KKSYXUAEBWBHOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104904 SCANS=2470 50.821091 2340.0 53.584961 2381.0 60.264141 2880.0 61.641361 2598.0 79.627693 3072.0 99.925507 2641.0 104.304298 3052.0 107.050179 4619010.0 123.045357 2876.0 167.837708 2749.0 187.94191 5873.0 192.034988 192281.0 212.984131 3648.0 226.40152 3448.0 231.931595 4314.0 300.092377 189198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104905 PEPMASS=601.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-thiol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-7-6-19-13-11(18-14(19)21)12(15)16-8-17-13/h2-5,8H,6-7H2,1H3,(H,18,21)(H2,15,16,17) INCHIAUX=KKSYXUAEBWBHOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104905 SCANS=2471 63.910759 3486.0 64.325287 3306.0 64.334122 3734.0 69.576103 3441.0 81.884613 3190.0 82.417664 3850.0 107.050209 2305607.0 111.607269 3010.0 118.679604 3695.0 192.034958 98215.0 192.053406 5024.0 300.092194 1744721.0 303.218323 6420.0 333.422974 3614.0 372.394775 4027.0 374.436432 3241.0 396.887024 3083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104906 PEPMASS=301.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-thiol CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-7-6-19-13-11(18-14(19)21)12(15)16-8-17-13/h2-5,8H,6-7H2,1H3,(H,18,21)(H2,15,16,17) INCHIAUX=KKSYXUAEBWBHOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104906 SCANS=2472 57.55946 2722.0 134.072632 10197.0 167.025909 412170.0 168.019897 3070.0 168.033966 80720.0 181.040665 2890.0 194.049362 144177.0 260.089142 10024.0 301.098389 246470.0 301.599548 41238.0 302.105438 16019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104907 PEPMASS=444.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4C)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-8-10-17(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)18-7-5-4-6-15(18)2/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LXEWYMPPPMUOJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104907 SCANS=2473 58.150902 2933.0 60.53624 3440.0 68.576759 3319.0 69.03363 5516.0 98.897797 2657.0 118.064957 277313.0 185.847183 3051.0 186.09111 2799369.0 227.117935 7120.0 259.064209 91869.0 300.171936 2925.0 373.558807 3167.0 444.147888 1313197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104908 PEPMASS=466.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4C)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-8-10-17(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)18-7-5-4-6-15(18)2/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LXEWYMPPPMUOJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104908 SCANS=2474 60.453461 3498.0 60.536201 3137.0 65.998337 2700.0 69.033287 3727.0 82.398407 4767.0 86.216431 2651.0 94.421822 2706.0 102.005409 3275.0 104.884857 3185.0 118.064941 98010.0 118.074387 3586.0 136.209702 3536.0 145.084534 2849.0 186.091095 652976.0 208.03331 5772.0 211.607681 3335.0 279.030487 72421.0 280.038544 84725.0 280.070404 4516.0 281.046204 181030.0 288.547424 3193.0 363.272522 3546.0 405.563965 4265.0 466.130127 2968682.0 494.803833 3344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104909 PEPMASS=442.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4C)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-8-10-17(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)18-7-5-4-6-15(18)2/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LXEWYMPPPMUOJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104909 SCANS=2475 55.842312 2493.0 57.975151 56067.0 67.159698 2802.0 73.951981 3474.0 92.024887 3839.0 107.422028 2957.0 114.141197 2980.0 134.654846 2930.0 155.061432 50893.0 197.059555 39993.0 198.067749 10876.0 213.085068 3610.0 224.191528 2986.0 225.078125 154714.0 255.034348 102777.0 256.04245 1842552.0 257.050079 237117.0 257.081665 3909.0 270.07782 3126.0 399.129913 3635.0 426.704254 2866.0 442.134186 806131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104910 PEPMASS=353.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-methyl-5,15-diazahexacyclo[14.2.2.1<1,5>.0<8,16>.0<8,21>.0<9,14>]heni cosa-9,11,13-triene-17-carboxylate, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCC[N+]4(C)CCC5(c6ccccc6NC15CC2)C34 INCHI=InChI=1S/C22H29N2O2/c1-24-12-5-8-20-9-10-22(16(14-20)18(25)26-2)21(11-13-24,19(20)24)15-6-3-4-7-17(15)23-22/h3-4,6-7,16,19,23H,5,8-14H2,1-2H3/q+1 INCHIAUX=MQASNJGBUISRNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104910 SCANS=2476 51.491409 3251.0 54.873791 3183.0 58.065269 2883.0 66.730637 3322.0 72.080917 6061.0 79.183533 3374.0 84.080544 4358.0 98.09642 3587.0 110.096207 12849.0 115.762238 3145.0 166.056381 3113.0 182.045959 3394.0 208.112915 4803.0 222.126511 5753.0 236.142487 6030.0 239.153107 17858.0 265.171478 3834.0 267.185577 6414.0 293.162598 4993.0 296.163666 4788.0 321.196106 5752.0 325.190735 27134.0 351.509613 14850.0 353.221283 10025510.0 354.945862 14235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104912 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104912 SCANS=2478 58.815601 3846.0 60.54718 4292.0 63.868359 3652.0 68.997337 8497.0 69.571098 3405.0 81.51387 3595.0 118.691177 3878.0 133.064743 66107.0 135.044327 4643.0 137.022812 61961.0 155.03389 6856.0 159.044144 32457.0 186.069717 4782.0 201.089981 7047.0 226.061951 247124.0 241.086411 8863.0 254.056961 1031446.0 267.063904 6444.0 267.94397 19559.0 268.072968 6685.0 269.080383 22212494.0 270.223846 18725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104913 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104913 SCANS=2479 62.578949 3183.0 65.635521 2759.0 71.223351 2837.0 92.374657 3134.0 92.381577 2896.0 104.28476 4050.0 133.064758 35124.0 137.023087 25633.0 155.032181 4312.0 159.043808 18949.0 159.512115 3459.0 160.195114 3286.0 204.203125 3583.0 213.280731 3467.0 226.061966 117200.0 237.181641 2940.0 245.939957 3353.0 252.07724 3278.0 254.056854 456596.0 269.080292 9430101.0 270.225494 4486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104914 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104914 SCANS=2480 76.675308 3402.0 84.258003 3543.0 91.019386 5939.0 92.397369 4484.0 106.513542 3571.0 108.021629 4871.0 108.691147 3299.0 110.265373 3179.0 117.03463 4615.0 135.008713 49195.0 153.019562 7793.0 162.371597 3907.0 185.428177 4033.0 196.055832 3173.0 212.773483 4133.0 220.687027 4115.0 223.040985 45798.0 224.048004 37391.0 250.998032 5262.0 251.033035 17993.0 252.043213 6110703.0 253.093994 6337.0 265.925964 15099.0 267.06665 12439715.0 268.215027 14891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104915 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104915 SCANS=2481 55.25687 2559.0 59.78257 2937.0 73.269821 2653.0 75.543488 2791.0 82.408577 2583.0 87.188797 2952.0 97.037956 2606.0 104.305183 2525.0 135.008362 20014.0 151.400101 2817.0 175.259537 2935.0 223.040161 13752.0 224.04808 17013.0 239.03508 15920.0 251.032959 3483.0 252.042969 2230674.0 265.926453 4216.0 267.066437 4402540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104916 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104916 SCANS=2482 50.364849 2242.0 53.974178 2277.0 53.977871 2394.0 65.391769 2464.0 77.754837 2365.0 79.742943 2704.0 83.246361 2194.0 104.273911 2886.0 104.659286 2379.0 113.822189 2316.0 216.274384 2370.0 218.98996 2153.0 225.383057 2564.0 291.062134 825851.0 291.156952 14870.0 309.0737 35251.0 309.169067 2313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104917 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104917 SCANS=2483 51.809158 2026.0 62.281319 2245.0 63.342461 2033.0 86.667183 2597.0 92.389816 2263.0 149.119583 2244.0 211.358841 2229.0 291.062225 1123112.0 291.156769 29549.0 291.19278 13341.0 309.072266 36096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104918 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104918 SCANS=2484 53.25729 2790.0 56.139252 2406.0 59.788181 2786.0 65.8078 2425.0 66.752258 2514.0 69.635803 2597.0 72.451347 2896.0 98.443047 2536.0 104.300873 3462.0 209.324997 10338.0 235.835403 2758.0 252.042648 43439.0 267.066315 201949.0 303.395355 2853.0 303.432068 4204.0 466.814453 3265.0 474.80777 2907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104919 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104919 SCANS=2485 51.06477 2322.0 62.75705 2399.0 67.029442 2478.0 86.137321 2717.0 104.868858 2655.0 181.504852 3148.0 252.015945 2584.0 252.04213 22648.0 267.066467 119684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104920 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104920 SCANS=2486 51.320221 1932.0 53.37859 2415.0 55.422581 2266.0 71.715401 2358.0 73.953293 2550.0 88.879951 2521.0 92.377197 2550.0 98.489532 2414.0 104.288681 2483.0 107.013947 2981.0 125.024429 23933.0 133.757553 2195.0 134.037567 17759.0 149.060577 4609.0 150.991104 4211.0 151.003616 53759.0 158.037064 2609.0 164.011536 13838.0 164.927185 46683.0 165.650711 2176.0 173.061172 3988.0 174.032394 21100.0 174.955536 3837.0 196.000992 44610.0 199.039261 19371.0 200.048111 3794.0 201.018555 16357.0 208.948837 9570.0 214.063568 3013.0 215.034821 12082.0 215.071045 2581.0 216.040939 2797.0 217.049667 3162.0 232.924927 36558.0 241.0504 9875.0 242.058472 46676.0 254.906387 13804.0 257.082306 23307.0 258.053253 15806.0 283.060699 13518.0 286.048126 81047.0 301.071686 837241.0 591.315857 2395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104921 PEPMASS=303.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104921 SCANS=2487 54.716011 2884.0 61.91861 2891.0 65.043137 3012.0 67.018387 3917.0 68.997787 4735.0 82.390503 3987.0 84.959923 3626.0 88.519997 2877.0 89.038757 6462.0 90.114952 2963.0 92.821892 3095.0 104.280899 2792.0 111.007698 33179.0 117.033127 27143.0 121.064598 4413.0 123.044357 6080.0 125.059669 13929.0 135.044128 22267.0 137.059998 59944.0 145.028656 80918.0 146.654037 3144.0 149.059784 46684.0 151.039215 24491.0 151.074966 20775.0 153.018387 1198495.0 153.054825 18621.0 155.484558 3447.0 159.064957 28676.0 163.038956 135653.0 166.026718 4849.0 171.028793 96293.0 175.075562 19269.0 177.054779 1554097.0 179.033981 277509.0 179.047592 5878.0 201.055466 31473.0 215.0233 2983.0 215.071716 5065.0 219.065796 29821.0 230.144424 2946.0 237.075043 5578.0 243.064041 6569.0 261.076385 20294.0 285.075256 59567.0 303.086151 3760887.0 324.55481 2948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104922 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104922 SCANS=2488 58.13406 2210.0 61.0121 2277.0 72.386543 2805.0 73.486687 2542.0 83.013519 3992.0 92.402458 3046.0 96.433723 2464.0 115.35585 2446.0 125.024307 30983.0 134.037216 11159.0 149.061081 4260.0 151.003769 57174.0 160.834488 2302.0 164.011246 21359.0 164.927216 41146.0 173.06044 3168.0 174.032562 22208.0 174.956268 4849.0 185.02298 3668.0 196.00174 55205.0 199.040161 24140.0 200.048126 5389.0 201.020065 26067.0 202.589554 2414.0 215.035202 9371.0 215.444 2666.0 216.043152 3458.0 217.05043 4142.0 224.047501 3575.0 227.035904 4832.0 232.924988 40701.0 240.044113 5705.0 241.050964 5309.0 242.058762 47903.0 254.907043 18505.0 257.082001 26051.0 258.053192 19821.0 268.039337 4607.0 283.060333 11802.0 286.048676 103881.0 301.071869 1101058.0 502.978943 3023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104923 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104923 SCANS=2489 53.319092 2429.0 73.400322 2281.0 82.408112 4057.0 83.01371 3445.0 92.386414 2435.0 99.361641 2559.0 101.17038 2621.0 104.292168 2993.0 104.300613 2698.0 107.013901 5707.0 115.738564 2389.0 120.539627 2764.0 121.254517 2401.0 122.530403 2387.0 125.024422 44482.0 134.037338 21580.0 143.718079 2444.0 149.060898 12083.0 151.003494 73761.0 157.994843 2888.0 158.037155 5568.0 164.011551 59884.0 164.927704 20803.0 173.06105 5640.0 174.03212 31547.0 177.019379 3041.0 196.001419 88993.0 199.040253 34060.0 200.011627 3431.0 200.048386 10995.0 201.019501 27428.0 202.027832 2789.0 215.035873 17611.0 215.071243 3978.0 216.043137 4147.0 217.05101 9272.0 227.035629 16649.0 232.92395 16788.0 233.082428 4696.0 240.042572 10057.0 241.050476 10956.0 242.05867 83314.0 254.906174 4364.0 257.082367 52467.0 258.054077 24215.0 258.079987 2439.0 259.062317 2507.0 268.037445 11555.0 283.061768 22390.0 285.039978 3126.0 286.048462 123895.0 301.07193 1713758.0 340.547272 2627.0 353.204407 2626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104924 PEPMASS=303.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104924 SCANS=2490 57.89119 3295.0 67.018242 14162.0 68.99765 15483.0 73.961243 3864.0 75.247566 4004.0 79.138832 3790.0 82.406914 3807.0 89.038643 25008.0 93.033653 3734.0 99.044083 20494.0 99.491882 3170.0 104.296387 5101.0 111.007629 75931.0 111.044037 5203.0 117.033371 74143.0 119.048958 6961.0 123.044113 27402.0 125.059631 35828.0 134.036499 5398.0 135.043808 54119.0 137.059708 144187.0 137.071808 4725.0 145.028397 205763.0 147.043839 5829.0 149.059601 123391.0 151.039093 60468.0 151.074982 65974.0 153.018173 3185814.0 157.986221 3969.0 159.064728 8206.0 162.030014 6220.0 163.038803 373820.0 166.026062 15010.0 171.02858 234485.0 173.05983 6839.0 175.075378 50927.0 177.054535 4109081.0 177.664948 5573.0 179.033707 654346.0 183.043015 4192.0 191.069946 6078.0 193.085709 8351.0 201.054352 85154.0 215.069885 18693.0 219.064575 77470.0 237.075714 14327.0 243.064133 15043.0 253.04747 5336.0 261.07608 45921.0 267.065613 4004.0 270.05246 4822.0 285.075134 146744.0 287.053589 6449.0 301.72641 15624.0 303.085846 9385036.0 304.45401 14469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104925 PEPMASS=303.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104925 SCANS=2491 58.66135 3176.0 60.534409 2950.0 67.018097 3930.0 67.784027 2962.0 68.997543 4431.0 75.303146 2973.0 89.038918 14066.0 99.044113 24796.0 111.007797 54009.0 111.043869 6337.0 117.033363 42585.0 119.048828 3776.0 123.043777 12156.0 125.059898 27244.0 129.017883 3891.0 135.04393 28423.0 137.059647 82855.0 145.028305 124375.0 149.059723 84789.0 151.038757 37052.0 151.075256 36351.0 153.018188 1846081.0 153.05484 36216.0 159.065155 15788.0 162.030975 3589.0 163.023651 7471.0 163.038879 206967.0 171.028595 156463.0 173.057053 3049.0 175.075134 29714.0 177.05455 2472482.0 179.033691 424567.0 191.069412 4014.0 193.085648 4727.0 201.054825 52798.0 215.069016 14673.0 219.064774 41354.0 237.07608 11918.0 243.06543 7213.0 261.076202 29914.0 270.052032 3469.0 285.075043 102143.0 301.726685 4561.0 303.085876 5878695.0 304.455597 5414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104926 PEPMASS=603.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104926 SCANS=2492 66.748421 3479.0 68.315361 2988.0 72.942421 2685.0 73.961517 3213.0 92.385529 3349.0 104.297638 3397.0 136.221558 3311.0 161.602844 2748.0 196.001007 3475.0 209.687943 5112.0 279.477509 2825.0 286.047516 6342.0 301.071747 160827.0 401.173431 3151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104927 PEPMASS=603.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104927 SCANS=2493 83.044907 2403.0 92.397652 3563.0 100.080551 2754.0 104.309914 3683.0 158.000732 3886.0 286.048737 4874.0 301.072235 94022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104928 PEPMASS=603.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104928 SCANS=2494 60.706661 2351.0 97.908524 2859.0 99.619728 2751.0 174.227005 2840.0 301.070068 19675.0 344.034302 3027.0 395.05423 3077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104929 PEPMASS=346.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Himbacine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C2CC3CCCCC3C(C=CC3CCCC(C)N3C)C12 INCHI=InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1 INCHIAUX=FMPNFDSPHNUFOS-LPJDIUFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104929 SCANS=2495 55.054619 22503.0 58.065571 222199.0 65.039078 4866.0 67.054604 269308.0 69.070183 33473.0 70.065483 7626.0 71.073181 7307.0 79.054451 205018.0 81.070068 293687.0 81.415199 4084.0 83.085732 12204.0 84.08091 58264.0 91.054291 47646.0 93.069923 489623.0 95.048599 5306.0 95.085518 223444.0 97.1008 10176.0 98.096329 98093.0 105.06971 68861.0 107.085403 139223.0 109.101059 180711.0 110.096321 11438.0 112.111992 26326.0 117.070053 18309.0 118.637741 5261.0 119.08535 105101.0 121.101044 394776.0 123.116386 39475.0 124.11171 20041.0 131.085678 60125.0 133.10112 185651.0 135.116531 125696.0 136.191971 5352.0 137.132248 10345.0 138.127716 11811.0 140.143692 37547.0 143.085403 20309.0 145.101028 160100.0 147.116562 154061.0 149.132339 93297.0 151.075317 8051.0 152.143219 23676.0 153.092209 4583.0 157.101715 18707.0 159.116745 97862.0 161.095016 10460.0 161.132111 272220.0 163.073486 5825.0 163.148209 29216.0 165.091064 29234.0 166.158371 21759.0 171.116425 47696.0 173.132111 153829.0 175.112488 7282.0 175.147415 74851.0 177.09169 26464.0 179.106049 30472.0 183.11528 7215.0 185.132202 141092.0 187.147934 219268.0 189.090408 25844.0 189.126907 21842.0 189.163498 71888.0 191.107117 36465.0 193.121536 24865.0 197.133423 11183.0 199.148254 98348.0 201.129028 18910.0 201.163376 81611.0 203.143219 22239.0 203.179886 7964.0 205.12236 27431.0 207.136322 50067.0 209.132858 6257.0 211.147537 19128.0 213.163727 68489.0 213.365036 7186.0 215.143341 30729.0 215.178864 33218.0 217.123215 8621.0 219.137573 33247.0 221.153366 8164.0 227.178955 139135.0 229.159454 7184.0 231.137909 114283.0 233.15123 53090.0 237.161728 6058.0 241.195862 7814.0 243.208603 7246.0 245.153976 22268.0 255.174225 6229.0 259.168823 23568.0 269.225342 196471.0 271.242676 22739.0 273.183716 20580.0 279.209625 9458.0 297.219818 31668.0 300.270111 37869.0 302.2836 188030.0 315.229095 9408.0 328.263794 113991.0 344.615814 40520.0 346.273315 43552700.0 347.943085 36207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104930 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(imidazolylmethyl)phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC INCHI=InChI=1S/C19H19N3O3/c1-24-17-8-5-15(11-18(17)25-2)19(23)21-16-6-3-14(4-7-16)12-22-10-9-20-13-22/h3-11,13H,12H2,1-2H3,(H,21,23) INCHIAUX=SFXCYQOWQYJZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104930 SCANS=2496 51.99305 4730.0 51.99543 5704.0 63.919319 3329.0 69.044769 30027.0 70.935287 4011.0 76.100403 3586.0 76.507103 4999.0 77.039078 4039.0 79.018471 7687.0 79.053978 4683.0 80.016502 4566.0 83.880432 3799.0 94.040863 6640.0 104.101242 3938.0 104.34005 4386.0 107.048889 20504.0 122.036369 23385.0 126.031036 6291.0 155.070175 19347.0 164.506622 9519.0 165.054367 15610762.0 165.603546 20074.0 210.110794 5121.0 268.966431 7663.0 270.111694 10555629.0 271.264221 7455.0 338.148773 246295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104931 PEPMASS=336.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(imidazolylmethyl)phenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC INCHI=InChI=1S/C19H19N3O3/c1-24-17-8-5-15(11-18(17)25-2)19(23)21-16-6-3-14(4-7-16)12-22-10-9-20-13-22/h3-11,13H,12H2,1-2H3,(H,21,23) INCHIAUX=SFXCYQOWQYJZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104931 SCANS=2497 52.46162 2992.0 66.776176 3861.0 67.029709 4288348.0 67.173363 4036.0 69.013008 2864.0 76.980087 3310.0 82.436943 3453.0 87.872673 2855.0 107.50235 2797.0 136.281784 3716.0 201.406189 2644.0 261.889648 4323.0 321.109619 4006.0 336.135284 1488855.0 355.289429 3121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104932 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(imidazolylmethyl)phenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC INCHI=InChI=1S/C19H19N3O3/c1-24-17-8-5-15(11-18(17)25-2)19(23)21-16-6-3-14(4-7-16)12-22-10-9-20-13-22/h3-11,13H,12H2,1-2H3,(H,21,23) INCHIAUX=SFXCYQOWQYJZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104932 SCANS=2498 66.77388 2907.0 73.405067 2536.0 82.434799 3023.0 85.434647 2216.0 88.497726 2398.0 92.420403 2318.0 98.286377 2548.0 136.271774 2777.0 152.680038 3220.0 155.709503 2594.0 178.271408 2764.0 212.9832 2315.0 345.110229 3032.0 360.130859 1644814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104933 PEPMASS=372.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(imidazolylmethyl)phenyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC INCHI=InChI=1S/C19H19N3O3/c1-24-17-8-5-15(11-18(17)25-2)19(23)21-16-6-3-14(4-7-16)12-22-10-9-20-13-22/h3-11,13H,12H2,1-2H3,(H,21,23) INCHIAUX=SFXCYQOWQYJZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104933 SCANS=2499 52.96796 2446.0 54.786991 2093.0 67.029716 28792.0 82.441017 2768.0 104.337151 2700.0 184.555542 2342.0 194.107758 2248.0 227.377579 2837.0 235.926025 51808.0 336.134827 67085.0 346.204895 2270.0 509.011139 2472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104934 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxyquinoline-2-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)nc2ccccc12 INCHI=InChI=1S/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14) INCHIAUX=AVBKMSSLAIKOGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104934 SCANS=2500 60.5462 4033.0 66.984451 2790.0 68.9981 3171.0 85.695213 2957.0 95.05999 4667.0 102.126991 3096.0 109.075287 3260.0 116.951851 2928.0 118.533203 2918.0 122.071228 68127.0 132.397598 3042.0 136.227264 3696.0 143.036621 20684.0 148.860352 3386.0 158.059769 32939.0 159.067932 3306.0 176.070587 4856735.0 177.112518 5407.0 178.074615 5854.0 180.955627 5103.0 199.086761 11924.0 204.065536 4445701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104935 PEPMASS=226.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxyquinoline-2-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)nc2ccccc12 INCHI=InChI=1S/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14) INCHIAUX=AVBKMSSLAIKOGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104935 SCANS=2501 56.10915 1985.0 57.079739 1910.0 81.226212 2301.0 82.413689 2347.0 82.864609 2127.0 83.231087 2016.0 92.395973 2212.0 104.30706 2912.0 161.969681 3356.0 182.057571 163445.0 184.0961 2583.0 199.094635 15014.0 202.894791 2480.0 202.972229 2583.0 203.024506 2589.0 209.378143 2384.0 220.907715 2849.0 226.047379 568235.0 226.139572 5822.0 226.161255 4947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104936 PEPMASS=276.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dubinidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2 INCHI=InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 INCHIAUX=NETGEQWGGLFVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104936 SCANS=2502 56.008129 3433.0 59.129169 3925.0 63.75246 3759.0 75.044434 18798.0 83.049301 8089.0 88.052849 3518.0 104.281212 7046.0 107.049004 9793.0 114.854584 3928.0 130.065018 92317.0 132.081131 4221.0 146.060211 20218.0 151.538467 4215.0 158.059799 210743.0 160.075592 21977.0 162.054764 5367.0 173.04538 5213.0 173.961945 3708.0 174.054764 51346.0 175.062927 8130.0 176.070404 199561.0 180.081818 5922.0 183.068024 9623.0 184.075745 23787.0 186.054321 43999.0 186.092041 3903.0 188.070297 3574581.0 198.090866 52028.0 200.069519 33419.0 201.078354 16103.0 202.085861 539160.0 208.075302 133617.0 208.881912 40349.0 212.107422 8903.0 213.485428 5064.0 216.101562 5540201.0 218.080612 433618.0 225.077835 73147.0 226.086746 26447.0 226.892654 56831.0 228.101837 22312.0 230.117004 825468.0 234.949432 4488.0 240.101425 274703.0 246.08194 9172.0 246.111877 780386.0 252.872147 114258.0 258.111969 3631085.0 276.122437 14366705.0 279.917908 4208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104937 PEPMASS=298.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dubinidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2 INCHI=InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 INCHIAUX=NETGEQWGGLFVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104937 SCANS=2503 57.56308 3030.0 82.39666 2862.0 139.019089 2422.0 209.123901 2573.0 259.47934 3048.0 298.104523 4695229.0 315.885712 13366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104938 PEPMASS=320.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dubinidine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2 INCHI=InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 INCHIAUX=NETGEQWGGLFVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104938 SCANS=2504 53.5089 2043.0 56.75539 2130.0 56.9436 2050.0 60.323078 2388.0 61.4762 2233.0 72.297707 2169.0 74.22802 2222.0 76.934143 2067.0 114.505241 2165.0 166.131302 2136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104939 PEPMASS=310.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dubinidine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2 INCHI=InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 INCHIAUX=NETGEQWGGLFVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104939 SCANS=2505 53.136009 1928.0 72.814301 2026.0 73.963516 2266.0 78.403267 2757.0 83.621552 2206.0 91.66124 2093.0 132.105209 2424.0 174.463486 2155.0 287.277191 2247.0 344.49115 2619.0 388.460297 2264.0 390.527069 2165.0 447.227997 2349.0 472.747467 2127.0 519.372864 2148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104940 PEPMASS=243.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10b-hydroxy-3-methyl-5,6,10b,4a-tetrahydronaphtho[2,1-c]piperidinecarbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C#N)C2(O)c3ccccc3CCC2C1 INCHI=InChI=1S/C15H18N2O/c1-17-9-12-7-6-11-4-2-3-5-14(11)15(12,18)13(8-16)10-17/h2-5,12-13,18H,6-7,9-10H2,1H3 INCHIAUX=NLKVUWURUUEGKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104940 SCANS=2506 54.03434 795709.0 58.065578 5161025.0 66.248901 48614.0 68.049889 54220.0 69.599823 56490.0 70.06559 98085.0 75.960297 49134.0 85.076141 472432.0 92.390846 52476.0 95.060532 403044.0 97.076233 219622.0 105.070686 53230.0 117.069313 78006.0 129.069656 61442.0 131.085632 298832.0 134.960022 50087.0 135.423965 61001.0 136.233276 62912.0 139.338745 49545.0 141.070602 103181.0 143.085648 65836.0 147.080322 1716385.0 154.078552 62322.0 155.072769 48690.0 155.085526 389880.0 159.080246 314985.0 165.069839 74571.0 167.072952 76784.0 172.112228 237251.0 180.081024 83388.0 182.096268 1767641.0 190.122131 785812.0 202.12262 211137.0 225.138336 44706572.0 243.148834 188352832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104941 PEPMASS=225.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10b-hydroxy-3-methyl-5,6,10b,4a-tetrahydronaphtho[2,1-c]piperidinecarbonitrile CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C#N)C2(O)c3ccccc3CCC2C1 INCHI=InChI=1S/C15H18N2O/c1-17-9-12-7-6-11-4-2-3-5-14(11)15(12,18)13(8-16)10-17/h2-5,12-13,18H,6-7,9-10H2,1H3 INCHIAUX=NLKVUWURUUEGKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104941 SCANS=2507 55.60368 2841.0 56.04977 3180.0 57.057819 41539.0 58.065632 1771140.0 68.04985 4978.0 70.065399 38708.0 70.292427 3311.0 76.673698 3139.0 82.065331 14124.0 83.060753 2619.0 91.054733 3622.0 92.398666 4434.0 92.995277 3081.0 94.065353 3752.0 95.060463 193778.0 96.528313 2795.0 101.949867 13037.0 104.307716 4140.0 105.070061 6205.0 117.069763 29609.0 117.684692 2988.0 119.960663 4193.0 121.075417 3851.0 129.069626 36864.0 131.085724 5469.0 133.076111 14158.0 136.244705 3985.0 139.053192 2709.0 141.069839 55972.0 141.081467 3338.0 143.085571 26819.0 153.069641 40685.0 154.064987 27494.0 154.077896 49815.0 154.960388 4145.0 155.085495 179660.0 156.975632 5762.0 160.986816 11801.0 165.069473 36350.0 166.065765 6625.0 167.072815 88405.0 167.086578 7055.0 172.11203 102369.0 178.957169 11470.0 180.080826 35531.0 181.072006 4582.0 181.088058 26861.0 182.096375 560295.0 183.091721 18623.0 184.111984 14085.0 185.119156 4805.0 194.096207 3997.0 196.112442 12909.0 198.127777 18578.0 200.973679 4113.0 201.97316 31833.0 225.138443 8188246.0 227.039322 11546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104942 PEPMASS=408.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl} carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1 INCHI=InChI=1S/C23H25N3O2S/c1-4-6-19-13-20(27)25-23(24-19)29-14-17-9-11-18(12-10-17)22(28)26-21-15(2)7-5-8-16(21)3/h5,7-13H,4,6,14H2,1-3H3,(H,26,28)(H,24,25,27) INCHIAUX=QSRLHIVJJGURTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104942 SCANS=2508 71.585022 3122.0 79.054443 22536.0 82.394218 3859.0 91.054367 17092.0 105.069717 19315.0 106.065247 27644.0 107.049187 84555.0 107.312424 3445.0 110.05864 3347.0 112.075798 8019.0 115.224953 3586.0 118.041191 31665.0 118.056976 3591.0 118.064796 26230.0 119.049339 28743.0 120.08091 7954.0 124.66758 3622.0 131.072525 3965.0 139.086853 4903.0 146.059982 2545146.0 148.02153 79882.0 149.005554 165299.0 150.078751 4919.0 154.031891 16416.0 155.081299 26175.0 160.075546 20926.0 172.075653 5843.0 176.015472 7194.0 181.041901 5065.0 190.030991 4829.0 195.103485 4471.0 196.11348 4262.0 197.069641 5423.0 198.078064 41782.0 200.107407 5869.0 210.127228 38265.0 211.086212 7945.0 212.963272 3817.0 215.118835 4223.0 220.111816 452980.0 221.0746 7298.0 221.096481 4824.0 221.119965 3973.0 223.09935 40342.0 225.101517 12391.0 226.073166 6266.0 226.109741 176317.0 226.133987 7691.0 227.11821 35282.0 230.0504 7713.0 230.10408 5544.0 231.057327 32795.0 235.088669 6686.0 238.122238 1031278.0 245.074265 15454.0 249.068512 18024.0 252.083023 52003.0 253.097107 20679.0 254.104462 75747.0 258.098297 4741.0 259.089661 368952.0 263.085663 8013.0 270.094574 3936.0 273.068542 33565.0 287.08432 1272434.0 291.079285 183401.0 291.116516 4958.0 305.094788 1261726.0 308.390106 4022.0 356.171265 4915.0 357.182678 20908.0 363.242401 4036.0 367.035034 36686.0 374.186829 28797.0 390.118683 4798.0 390.162506 238983.0 408.173401 4124798.0 410.310394 4275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104943 PEPMASS=406.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl} carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1 INCHI=InChI=1S/C23H25N3O2S/c1-4-6-19-13-20(27)25-23(24-19)29-14-17-9-11-18(12-10-17)22(28)26-21-15(2)7-5-8-16(21)3/h5,7-13H,4,6,14H2,1-3H3,(H,26,28)(H,24,25,27) INCHIAUX=QSRLHIVJJGURTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104943 SCANS=2509 57.975159 90664.0 92.386963 3445.0 135.056351 5321.0 137.006699 31216.0 137.072006 123766.0 140.005386 15898.0 146.061234 16435.0 153.012268 3331.0 168.036148 51341.0 169.028763 5577.0 169.044296 131361.0 171.9944 3829.0 181.044449 13192.0 182.051575 4259.0 220.651352 3032.0 225.103302 71087.0 227.077652 6201.0 240.085083 6698.0 250.070053 6672.0 255.073227 5792.0 259.090546 5695.0 268.079376 104772.0 270.095215 24479.0 284.07663 4325.0 294.082825 5801.0 321.980804 3043.0 345.188354 4663.0 363.151459 22580.0 368.35791 3367.0 372.171692 443623.0 373.178619 4502.0 405.150604 5011.0 406.159668 2766424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104944 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl} carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1 INCHI=InChI=1S/C23H25N3O2S/c1-4-6-19-13-20(27)25-23(24-19)29-14-17-9-11-18(12-10-17)22(28)26-21-15(2)7-5-8-16(21)3/h5,7-13H,4,6,14H2,1-3H3,(H,26,28)(H,24,25,27) INCHIAUX=QSRLHIVJJGURTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104944 SCANS=2510 50.083111 3000.0 60.350262 2558.0 66.737381 3002.0 79.093582 2657.0 79.098747 3197.0 87.803703 2854.0 109.865303 2736.0 146.096405 4696.0 161.068451 5893.0 261.11142 3044.0 292.076294 18279.0 294.093079 24026.0 361.88913 3132.0 388.981995 24089.0 430.15564 3940276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104945 PEPMASS=813.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl} carboxamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1 INCHI=InChI=1S/C23H25N3O2S/c1-4-6-19-13-20(27)25-23(24-19)29-14-17-9-11-18(12-10-17)22(28)26-21-15(2)7-5-8-16(21)3/h5,7-13H,4,6,14H2,1-3H3,(H,26,28)(H,24,25,27) INCHIAUX=QSRLHIVJJGURTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104945 SCANS=2511 57.9753 35644.0 66.747597 3527.0 92.387421 3919.0 135.056732 5894.0 137.071732 78015.0 143.853302 4138.0 168.036102 34797.0 169.043976 100464.0 181.043854 4937.0 183.588943 3725.0 225.103256 34204.0 255.072754 6177.0 268.079102 99544.0 270.096222 15361.0 291.952209 3651.0 352.304077 3731.0 363.153809 25271.0 372.171509 349185.0 373.181671 4200.0 406.159454 3195799.0 533.82074 4153.0 588.609741 4924.0 654.048462 3819.0 670.136597 4021.0 799.279602 4314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104946 PEPMASS=426.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=JERVINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C(=O)C3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C INCHI=InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 INCHIAUX=CLEXYFLHGFJONT-DNMILWOZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104946 SCANS=2512 55.054729 50174.0 56.049961 6926.0 57.034 6513.0 57.07032 41932.0 58.02948 5682.0 58.065639 14954.0 65.039017 28188.0 67.054642 838304.0 69.033951 8504.0 69.070236 54747.0 70.065498 145700.0 72.044853 39678.0 74.701874 5578.0 79.05452 89310.0 81.070168 588110.0 82.065483 50831.0 83.0494 155658.0 83.086128 7549.0 84.081017 1275299.0 85.065033 577038.0 91.054237 77953.0 93.069939 146671.0 94.065033 8536.0 95.049202 7194.0 95.085602 152019.0 96.080856 184648.0 97.064819 27425.0 98.096458 214311.0 99.044228 37073.0 99.080406 49650.0 100.075706 85088.0 101.05986 33325.0 102.091316 391542.0 105.069893 175666.0 107.077797 13455.0 107.085503 231952.0 109.101196 1902099.0 110.096283 13936.0 111.08036 31989.0 112.07563 317109.0 113.083382 29305.0 114.091362 2935047.0 117.069794 37347.0 119.085579 169925.0 121.064751 25147.0 121.101212 330116.0 122.096191 7112.0 123.080467 43146.0 123.116867 38912.0 124.111893 81040.0 125.096199 51734.0 126.127693 457929.0 129.070053 15373.0 131.085526 126909.0 133.101135 196800.0 135.080292 41800.0 135.116913 45905.0 136.200394 7563.0 137.09639 36157.0 140.106766 82743.0 141.114792 7191.0 142.122986 7862.0 143.085236 99000.0 145.101074 543663.0 147.080627 50148.0 147.116745 204361.0 149.096069 501987.0 149.132431 12031.0 151.11264 45441.0 152.14357 14395.0 155.085526 36467.0 157.101105 251530.0 159.080444 14187.0 159.116821 168713.0 161.095856 35648.0 161.13237 27432.0 162.128265 12050.0 163.111893 72284.0 167.086426 10480.0 169.101318 76594.0 171.080887 13364.0 171.116501 147908.0 173.095688 106827.0 173.13237 106620.0 173.83844 7738.0 175.111618 236823.0 176.143494 6384.0 177.127045 11876.0 181.100922 35147.0 183.116531 75581.0 185.095688 36958.0 185.13295 76991.0 187.111099 85724.0 187.147659 28593.0 189.126862 69522.0 190.15892 11264.0 193.100784 28559.0 195.118118 79810.0 197.096588 28536.0 197.132019 77662.0 198.104004 26132.0 199.112823 38335.0 199.148499 114935.0 201.127899 29408.0 201.164001 26136.0 207.117065 32022.0 208.167877 8311.0 209.13269 103454.0 211.111984 53117.0 211.147934 105885.0 213.127609 54982.0 213.164139 95262.0 215.144394 7348.0 217.157913 6708.0 219.117401 13989.0 221.132339 42452.0 223.147598 40507.0 225.127914 30071.0 225.163254 32207.0 227.14238 46048.0 229.158569 31753.0 233.132156 31256.0 235.147995 57962.0 237.128769 7541.0 237.163742 75899.0 239.141968 10062.0 239.179825 15228.0 241.157013 7860.0 247.148499 46290.0 248.154739 8702.0 249.163803 42646.0 251.139496 8348.0 251.17955 32270.0 253.159561 65660.0 255.173386 13952.0 261.163025 13441.0 263.179749 15218.0 265.16507 7634.0 265.192535 59008.0 267.173248 31636.0 267.20755 12098.0 275.181335 64407.0 277.160248 11685.0 277.19516 159736.0 279.172668 8491.0 281.187866 10965.0 283.205353 34259.0 289.19223 49373.0 293.188934 101064.0 295.204651 258102.0 299.178894 15093.0 301.216217 11282.0 303.176025 8034.0 303.206329 10220.0 305.227997 10824.0 311.201263 114545.0 313.215912 1141960.0 317.187561 14775.0 325.219482 22466.0 333.223389 10001.0 335.199432 53895.0 336.206329 37052.0 337.214661 30690.0 345.256317 13339.0 349.216431 58913.0 351.230316 50997.0 355.246735 9167.0 361.252838 9806.0 363.267914 22700.0 373.252899 11441.0 379.263824 78501.0 391.261444 118365.0 408.288849 424984.0 409.275116 33605.0 426.299622 43952576.0 428.612122 12141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104947 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104947 SCANS=2513 66.743156 3632.0 67.27504 20500.0 82.397697 4282.0 83.912498 4029.0 103.054237 4678.0 104.283607 5170.0 104.290176 4638.0 105.070557 6423.0 107.049118 265463.0 107.313766 4512.0 118.041344 261850.0 123.044228 20830.0 133.027817 34236.0 133.064835 37763.0 135.044724 5397.0 136.015778 36391.0 137.023178 113178.0 147.043381 9011.0 154.025864 159027.0 156.056519 6100.0 163.039108 59921.0 170.073044 5225.0 181.064438 22176.0 182.072174 19455.0 185.095413 8189.0 195.079239 17489.0 197.059616 30317.0 198.067123 46628.0 199.07489 25197.0 201.089752 5702.0 213.090866 975635.0 225.054611 27509.0 226.061951 207235.0 237.054352 657828.0 239.06955 18071.0 241.085358 83070.0 251.071472 46176.0 252.077393 9633.0 253.049332 384436.0 254.057037 1408902.0 267.063568 9558.0 267.944244 25626.0 268.073456 6952.0 269.080383 33671516.0 270.223816 21804.0 270.255371 5986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104948 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104948 SCANS=2514 104.299667 3853.0 116.519463 2775.0 118.665619 4957.0 120.21196 2927.0 132.021362 38243.0 134.719101 2824.0 135.008789 4866.0 145.764359 3309.0 172.705185 3841.0 195.046158 12367.0 208.052917 35336.0 209.083694 8821.0 223.040588 67404.0 224.048691 40220.0 229.370407 3729.0 237.055649 31736.0 239.035233 4931.0 251.007111 3193.0 251.034698 101689.0 252.04306 4575954.0 266.057007 4601.0 267.066467 9504457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104949 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104949 SCANS=2515 69.413391 3068.0 92.372917 3167.0 104.148911 2740.0 104.281807 4167.0 132.022278 14509.0 143.917191 2658.0 208.053055 6380.0 208.928497 4012.0 208.94928 11643.0 223.041519 28506.0 224.048874 9816.0 239.036728 5939.0 251.035797 25470.0 252.043289 1521081.0 267.066803 3122934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104950 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104950 SCANS=2516 107.049057 99032.0 110.238197 3333.0 118.041344 95456.0 133.028015 5347.0 133.064743 6413.0 136.015228 25832.0 137.023132 47080.0 154.025787 55225.0 163.038773 21274.0 181.06459 7421.0 182.071625 6475.0 197.059692 5747.0 198.066727 14555.0 199.075241 5752.0 210.928909 4456.0 213.09082 366636.0 225.053574 5511.0 226.061905 82318.0 237.054367 237347.0 239.068802 3641.0 241.086945 24022.0 253.049179 145368.0 254.056961 537776.0 267.918488 3865.0 267.949371 6306.0 268.073059 6309.0 269.080444 13800230.0 270.221313 5242.0 270.24884 4319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104951 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104951 SCANS=2517 55.66021 2750.0 62.919029 3165.0 66.740921 2707.0 73.948914 3886.0 77.246353 3109.0 92.373688 4005.0 107.049072 49088.0 118.041183 58744.0 118.651573 3342.0 129.803009 2933.0 133.027664 5545.0 133.064941 6130.0 136.015198 4840.0 137.023117 23748.0 154.026306 35531.0 157.972565 3692.0 163.039001 6554.0 181.063614 6172.0 197.059326 4978.0 198.06723 5564.0 198.266129 3552.0 213.090851 212093.0 216.790817 2870.0 225.900864 2843.0 226.062012 49656.0 237.054321 150699.0 241.085495 15146.0 253.048965 81153.0 254.057022 310000.0 267.944519 4066.0 269.080444 8160564.0 270.223206 4584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104952 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104952 SCANS=2518 50.62347 2659.0 61.062809 2977.0 64.774406 3091.0 124.640846 2715.0 132.021164 27865.0 133.508591 2866.0 136.218719 3342.0 157.984055 4678.0 195.044861 6846.0 208.052399 18413.0 209.790482 3446.0 223.039902 54713.0 224.047867 32108.0 226.063019 11641.0 238.103348 3266.0 251.034866 69623.0 252.042847 2742330.0 267.066345 5660651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104953 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104953 SCANS=2519 52.85104 2521.0 66.748627 2970.0 72.227852 3007.0 81.671509 2623.0 92.38813 3296.0 138.549057 3916.0 210.646118 3893.0 276.038605 4693.0 291.062378 8327781.0 309.072815 55308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104954 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104954 SCANS=2520 50.454609 3215.0 51.268162 2467.0 65.422638 2447.0 147.29538 2662.0 221.227768 2526.0 276.038116 3786.0 277.967346 3061.0 291.062469 3688075.0 292.349091 3082.0 292.643951 2858.0 309.07312 19652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104955 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104955 SCANS=2521 62.951481 2265.0 71.425308 2726.0 71.481743 2336.0 73.743599 2272.0 104.285881 3781.0 215.191055 2775.0 291.062378 1707111.0 309.072693 13461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104956 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104956 SCANS=2522 51.841671 2608.0 57.416321 2373.0 66.795242 2509.0 92.383873 3070.0 103.023743 2765.0 103.875443 2839.0 118.663307 2441.0 211.011032 5220.0 252.043381 48640.0 267.066559 282014.0 286.884827 2592.0 304.334595 3278.0 334.452393 3308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104957 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104957 SCANS=2523 56.291828 2514.0 56.963181 2627.0 66.197243 2556.0 66.745247 2939.0 68.858124 3156.0 74.665932 2551.0 78.184891 2806.0 104.287903 2985.0 104.295639 2980.0 144.861893 2552.0 154.641525 2533.0 210.759933 3578.0 252.042847 37897.0 267.066345 182979.0 304.43045 2598.0 330.913147 3847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104958 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104958 SCANS=2524 50.241192 2677.0 73.518738 2375.0 74.157127 2559.0 78.630119 2878.0 78.843369 2605.0 92.389938 3962.0 96.643547 2554.0 112.182663 2565.0 118.669823 2761.0 144.539749 2371.0 185.413788 2718.0 252.042969 31559.0 267.066345 171063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104959 PEPMASS=383.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(c2ccccc2)N(C)C(O)=NC1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C21H22N2O5/c1-4-28-20(25)17-18(14-10-11-15(24)16(12-14)27-3)22-21(26)23(2)19(17)13-8-6-5-7-9-13/h5-12,18,24H,4H2,1-3H3,(H,22,26) INCHIAUX=UHWOGWOHNKCEQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104959 SCANS=2525 50.310421 3262.0 56.43885 2785.0 56.81739 2903.0 60.060268 2977.0 73.953941 3578.0 104.049347 35159.0 105.033211 7632.0 111.044289 4568.0 118.065048 2349806.0 125.059738 32818.0 129.033127 5133.0 137.059525 30097.0 145.028275 55940.0 153.054367 125430.0 156.044083 4586.0 158.059204 4970.0 160.075455 135309.0 166.086853 3949.0 170.060013 4988.0 174.054443 7336.0 177.054443 263989.0 178.049667 15605.0 181.08577 234972.0 181.099915 4866.0 188.070572 4358.0 204.101425 6662.0 206.117661 11757.0 231.075851 135920.0 237.090668 111408.0 239.477524 3194.0 252.071259 6475.0 252.101624 196409.0 259.107422 271255.0 265.085754 67720.0 266.117218 36338.0 280.096375 137594.0 280.130646 5361.0 282.900299 3365.0 294.11203 294193.0 306.114014 4355.0 309.111572 74287.0 312.120178 14495.0 326.138153 210990.0 337.120392 5620.0 340.153748 1829845.0 352.115753 4713.0 368.130249 3490.0 381.234802 3489.0 383.159454 3243322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104960 PEPMASS=765.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(c2ccccc2)N(C)C(O)=NC1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C21H22N2O5/c1-4-28-20(25)17-18(14-10-11-15(24)16(12-14)27-3)22-21(26)23(2)19(17)13-8-6-5-7-9-13/h5-12,18,24H,4H2,1-3H3,(H,22,26) INCHIAUX=UHWOGWOHNKCEQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104960 SCANS=2526 66.739059 6046.0 91.054428 6925.0 92.371986 5130.0 95.332893 4901.0 103.054253 21134.0 104.049507 30054.0 109.65229 6185.0 118.064987 3947739.0 125.059662 25063.0 129.033783 8159.0 137.059128 37359.0 145.027985 46022.0 151.038681 19531.0 153.05455 99332.0 156.044113 6816.0 160.07547 680786.0 166.086899 8382.0 174.055054 6951.0 177.036407 8560.0 177.040878 6661.0 177.054337 385369.0 178.049652 1698290.0 181.085617 506950.0 183.850113 5726.0 185.071335 7015.0 186.055206 21294.0 200.034515 6459.0 204.065262 219624.0 204.101532 29970.0 206.117264 2410240.0 208.807449 10900.0 231.076035 838252.0 232.096344 581080.0 237.09053 145938.0 252.101456 299194.0 259.10733 3685611.0 265.085663 127039.0 266.116821 57772.0 280.096375 281674.0 294.111786 502113.0 296.12796 9366.0 309.109985 63597.0 312.120819 38988.0 326.138519 158279.0 337.116852 82965.0 340.153595 1674762.0 381.213165 7252.0 383.159332 12961100.0 384.164764 7747.0 385.116058 11359.0 424.184753 31680.0 785.646912 5827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104961 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H INCHIAUX=IYBLVRRCNVHZQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104961 SCANS=2527 55.356609 2779.0 58.192989 3609.0 79.021652 5866.0 92.37513 5046.0 97.173912 3225.0 104.28196 3412.0 136.203232 3394.0 137.023712 46074.0 155.033524 3940.0 186.043625 7045.0 186.545898 3653.0 187.039993 3961.0 206.528015 7273.0 215.920151 5535.0 238.06221 15050.0 238.115158 15721.0 239.070114 13478258.0 240.030762 14404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104962 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H INCHIAUX=IYBLVRRCNVHZQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104962 SCANS=2528 55.935322 2621.0 61.860561 2396.0 69.070152 3568.0 92.362663 2981.0 103.054321 2694.0 108.853439 2567.0 129.033081 3645.0 136.436432 3585.0 137.023804 21933.0 164.255936 2797.0 188.609924 3036.0 225.727036 2926.0 239.070007 5679986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104963 PEPMASS=455.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(4-bromo-3,5-dimethylpyrazolyl)methyl]-4-methoxyphenyl}-1-(4-methox yphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)cc1 INCHI=InChI=1S/C23H23BrN2O3/c1-15-23(24)16(2)26(25-15)14-19-13-17(6-12-22(19)29-4)5-11-21(27)18-7-9-20(28-3)10-8-18/h5-13H,14H2,1-4H3/b11-5+ INCHIAUX=XRTHYPKKIFPRKZ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104963 SCANS=2529 55.018341 87347.0 66.740387 3137.0 71.049377 30129.0 71.530319 3157.0 74.693359 3403.0 82.397797 3978.0 85.028618 3996.0 91.054108 6037.0 98.963226 3801.0 115.053993 7531.0 117.069061 16695.0 121.064659 121090.0 121.091141 3540.0 129.069687 4932.0 133.064194 3775.0 135.043884 496802.0 145.064606 109035.0 149.059891 4962.0 161.059769 4259.0 161.095718 16860.0 165.069244 7077.0 173.059509 68401.0 174.06665 3963.0 178.078232 6039.0 179.085129 13743.0 180.093628 4458.0 190.077637 15540.0 191.08522 37901.0 192.09256 21165.0 193.065796 3627.0 193.100555 19738.0 194.072128 4549.0 194.457275 3369.0 195.080627 38821.0 196.087921 5199.0 197.096527 6246.0 201.09198 3555.0 205.065643 3740.0 206.072922 14509.0 207.080521 5188.0 208.067352 5900.0 208.087997 135642.0 209.095749 90786.0 210.103821 17693.0 218.072098 16361.0 219.080307 25927.0 220.087692 19277.0 221.095734 148591.0 222.10347 26172.0 223.07457 8140.0 223.111298 151961.0 224.084259 5116.0 225.090454 39612.0 225.12677 29122.0 226.09874 13495.0 227.106354 20835.0 232.088165 5238.0 233.096313 41791.0 234.066956 19621.0 235.075333 6732.0 235.11055 20952.0 236.082352 55209.0 237.090424 8049.0 238.098465 83514.0 239.105423 26537.0 248.083023 21334.0 249.090759 99092.0 250.098587 28905.0 251.10614 551095.0 252.113403 23678.0 253.121857 190726.0 263.106079 266072.0 266.093903 82224.0 279.111816 6214.0 281.116699 5065975.0 283.097656 6510.0 455.095581 2655079.0 455.156708 154934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104964 PEPMASS=477.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(4-bromo-3,5-dimethylpyrazolyl)methyl]-4-methoxyphenyl}-1-(4-methox yphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)cc1 INCHI=InChI=1S/C23H23BrN2O3/c1-15-23(24)16(2)26(25-15)14-19-13-17(6-12-22(19)29-4)5-11-21(27)18-7-9-20(28-3)10-8-18/h5-13H,14H2,1-4H3/b11-5+ INCHIAUX=XRTHYPKKIFPRKZ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104964 SCANS=2530 50.982029 2852.0 66.741943 3239.0 75.312714 2464.0 95.472656 2742.0 98.161507 2899.0 157.963623 2930.0 165.424866 2982.0 208.224091 7981.0 214.320908 2601.0 260.938873 2704.0 303.201111 6500.0 375.996552 3097.0 477.077576 2530914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104965 PEPMASS=404.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-8-morpholin-4-yl-7-(4-(2-piperidylidene)-4-azabutyl)-1,3,7-trihyd ropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCCC2)n(C)c1=O INCHI=InChI=1S/C19H29N7O3/c1-23-16-15(17(27)24(2)19(23)28)26(18(22-16)25-10-12-29-13-11-25)9-5-8-21-14-6-3-4-7-20-14/h3-13H2,1-2H3,(H,20,21) INCHIAUX=SEAUGKBGGSQBDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104965 SCANS=2531 58.065491 54022.0 70.052979 38793.0 70.056534 4796.0 76.357094 4711.0 82.065239 37904.0 83.0606 8671.0 84.080833 5879.0 87.464844 4260.0 87.522453 5481.0 96.081093 5235.0 97.07589 79078.0 97.088448 27591.0 97.433289 4271.0 98.083763 1048468.0 99.091583 576580.0 99.345383 4715.0 109.075943 132082.0 110.976143 4852.0 111.091469 314730.0 111.100182 10584.0 112.099327 908006.0 115.086647 20933.0 118.681847 5443.0 123.104218 10321.0 124.112106 8718.0 125.107117 689414.0 127.049782 88274.0 130.073486 21547.0 137.070709 454591.0 137.107315 29941.0 139.122757 4216065.0 139.702698 4713.0 140.130463 594279.0 141.138443 34072.0 144.08902 200578.0 151.12149 6640.0 155.081329 11582.0 167.080261 17577.0 172.120087 84933.0 192.076553 8307.0 192.112534 42461.0 194.092041 562599.0 217.109695 5908.0 218.091064 6437.0 221.100998 5691.0 221.138931 20046.0 234.098526 22629.0 237.132965 7864.0 248.149918 23554.0 249.13324 131344.0 262.129883 27962.0 264.109314 61490.0 265.116119 679536.0 275.14743 20510.0 278.124664 108751.0 290.162109 10919.0 306.155029 4456741.0 316.174011 81713.0 317.170288 125178.0 347.217865 43500.0 373.192444 10469.0 402.143707 45843.0 404.239441 34911292.0 406.360504 47575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104966 PEPMASS=438.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-8-morpholin-4-yl-7-(4-(2-piperidylidene)-4-azabutyl)-1,3,7-trihyd ropurine-2,6-dione CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCCC2)n(C)c1=O INCHI=InChI=1S/C19H29N7O3/c1-23-16-15(17(27)24(2)19(23)28)26(18(22-16)25-10-12-29-13-11-25)9-5-8-21-14-6-3-4-7-20-14/h3-13H2,1-2H3,(H,20,21) INCHIAUX=SEAUGKBGGSQBDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104966 SCANS=2532 66.766273 2903.0 69.713142 2291.0 69.85025 2555.0 72.592911 2482.0 134.208542 2315.0 136.250519 2626.0 165.274567 2785.0 220.716721 2738.0 267.186279 2355.0 324.186615 2914.0 460.059326 2757.0 739.50531 2974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104967 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Corynanthine hydrochloride CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12?,15?,17?,18?,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-QSXOGZCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104967 SCANS=2533 52.06004 4505.0 54.486752 3885.0 56.05006 22696.0 61.321579 5318.0 70.065437 5094.0 79.05407 5246.0 80.050011 19615.0 91.05397 8141.0 93.069832 6039.0 94.065613 9468.0 103.054573 4693.0 105.069702 36438.0 106.064613 5573.0 107.085228 10054.0 115.05442 7017.0 117.069633 195645.0 119.08535 9621.0 129.068939 5016.0 130.064957 86809.0 131.08519 6347.0 132.080505 40100.0 134.096115 72352.0 135.080139 26479.0 136.075012 4323.0 136.111435 43429.0 138.089951 5482.0 143.07312 17930.0 144.080658 7611464.0 144.531906 5123.0 145.064224 40180.0 146.096313 19449.0 152.106796 20447.0 156.080261 8920.0 158.096542 60160.0 162.091202 274922.0 163.075211 60341.0 166.085327 5444.0 168.08075 8781.0 169.08815 9322.0 170.09584 18173.0 174.090378 5634.0 175.07515 7772.0 177.090851 87268.0 178.085129 5649.0 180.082336 16413.0 180.101517 281024.0 192.101562 92182.0 194.097382 8538.0 194.117493 90367.0 195.100342 6463.0 198.111282 45524.0 206.096588 7749.0 206.117264 27361.0 208.112671 10863.0 209.120361 5912.0 210.112473 29464.0 212.127838 4259104.0 218.095383 6306.0 220.112717 11399.0 221.118027 6956.0 224.12764 795086.0 226.143387 31141.0 234.127075 18492.0 246.127213 18749.0 248.141464 59093.0 260.143433 84728.0 262.122101 10735.0 264.138092 8419.0 266.151123 5959.0 276.137848 22054.0 278.119049 5541.0 278.153778 24807.0 279.188629 21567.0 280.132629 28576.0 288.13736 21128.0 292.13324 6725.0 294.146667 57425.0 296.188782 7010.0 305.165253 18203.0 306.148987 70024.0 308.163788 78728.0 308.897278 7939.0 312.156921 37013.0 320.164154 64557.0 323.173035 21821.0 324.158112 54525.0 326.17395 111994.0 337.190125 30077.0 338.174438 218792.0 353.468903 18405.0 354.192719 10920.0 355.200745 26538160.0 356.945282 23240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104968 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Corynanthine hydrochloride CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12?,15?,17?,18?,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-QSXOGZCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104968 SCANS=2534 59.663139 2069.0 64.878227 2163.0 65.954659 1984.0 66.738129 2808.0 73.948036 2738.0 74.953529 2187.0 109.947037 2325.0 131.794098 2448.0 150.563919 2085.0 176.237549 2647.0 207.481812 15988.0 220.413666 2332.0 222.278091 2468.0 262.926361 3448.0 330.914093 8981.0 337.437042 2840.0 353.187897 55939.0 399.833099 4999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104969 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Corynanthine hydrochloride CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12?,15?,17?,18?,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-QSXOGZCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104969 SCANS=2535 50.515388 2356.0 55.155411 2311.0 67.203484 2768.0 69.125313 2141.0 73.121559 1932.0 82.394783 2340.0 83.57386 2206.0 87.317657 2397.0 104.278877 2585.0 145.537552 2222.0 148.957321 3637.0 156.082779 2536.0 169.077927 2485.0 210.884018 2586.0 216.922195 14661.0 216.944046 8627.0 277.168488 4481.0 284.908356 22556.0 293.166321 25778.0 303.152496 4339.0 321.160431 30068.0 352.896973 5027.0 353.187317 903145.0 475.149475 2827.0 725.346741 2975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104970 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-(pyrrolidinylmethyl)quinolin-4-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCC1 INCHI=InChI=1S/C16H20N2O/c1-11-6-5-7-13-15(11)17-12(2)14(16(13)19)10-18-8-3-4-9-18/h5-7H,3-4,8-10H2,1-2H3,(H,17,19) INCHIAUX=GEAXUVTVCRXYSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104970 SCANS=2536 52.86446 4890.0 54.332409 9754.0 54.334702 7133.0 57.61401 4903.0 58.68375 4799.0 65.337181 4703.0 71.922791 6964.0 72.0811 12833598.0 72.240227 7661.0 78.983833 4938.0 82.412773 7599.0 89.145241 4804.0 143.072357 5742.0 158.00444 7324.0 158.096848 21313.0 171.068207 35459.0 185.083313 27203.0 185.434402 27439.0 186.091064 32666618.0 186.751633 23635.0 188.105499 39664.0 231.147354 8691.0 257.164215 13829720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104971 PEPMASS=255.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-(pyrrolidinylmethyl)quinolin-4-ol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCC1 INCHI=InChI=1S/C16H20N2O/c1-11-6-5-7-13-15(11)17-12(2)14(16(13)19)10-18-8-3-4-9-18/h5-7H,3-4,8-10H2,1-2H3,(H,17,19) INCHIAUX=GEAXUVTVCRXYSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104971 SCANS=2537 61.197948 2063.0 62.03014 2077.0 63.16275 2004.0 73.976143 2348.0 75.202293 1902.0 78.273949 2107.0 78.918861 2147.0 110.333054 2059.0 144.824768 2697.0 185.084305 12188.0 186.092178 9012.0 217.074524 45940.0 255.150238 403077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104972 PEPMASS=327.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3-methoxyphenyl)methylene]-2-(phenylamino)-1,3-thiazolin-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N=C2O)ccc1O INCHI=InChI=1S/C17H14N2O3S/c1-22-14-9-11(7-8-13(14)20)10-15-16(21)19-17(23-15)18-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)/b15-10- INCHIAUX=JOIUJUJSHIHBDT-GDNBJRDFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104972 SCANS=2538 63.53363 3303.0 69.780144 3265.0 84.15181 3079.0 92.049583 14990.0 98.984154 38431.0 119.060181 253074.0 120.043991 15489.0 121.01049 29162.0 121.064651 4820.0 135.044205 4152.0 137.059357 48165.0 138.014084 3344.0 138.027054 7074.0 138.089203 4953.0 145.039307 30050.0 148.051163 34893.0 149.005356 310578.0 149.05928 7026.0 153.036209 18795.0 162.054184 5630.0 166.008011 493010.0 167.0159 4833.0 174.00058 8508.0 174.991699 20002.0 175.039215 34996.0 177.000183 1148640.0 180.026138 4370.0 181.031418 1024544.0 192.01123 22241.0 192.064835 13427.0 193.019028 18795.0 194.003159 57988.0 201.995255 29649.0 205.042816 4453.0 206.027084 30627.0 207.010468 30945.0 208.041168 27555.0 209.026199 154641.0 209.048553 4994.0 209.686783 6451.0 234.021805 15833.0 240.047562 15676.0 250.999924 3993.0 267.060974 4637.0 268.042267 20740.0 284.062714 5330.0 295.052429 8022.0 312.05545 434012.0 326.067505 4317.0 327.078857 11077326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104973 PEPMASS=325.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3-methoxyphenyl)methylene]-2-(phenylamino)-1,3-thiazolin-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N=C2O)ccc1O INCHI=InChI=1S/C17H14N2O3S/c1-22-14-9-11(7-8-13(14)20)10-15-16(21)19-17(23-15)18-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)/b15-10- INCHIAUX=JOIUJUJSHIHBDT-GDNBJRDFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104973 SCANS=2539 57.975208 101859.0 64.248802 2704.0 82.409714 4024.0 92.390213 3763.0 104.301117 4443.0 117.045883 1635573.0 118.049347 18257.0 118.779198 2863.0 136.016159 5268.0 147.999512 3480.0 161.117569 2863.0 163.993835 218437.0 165.001114 4497.0 179.017334 1568913.0 180.020111 3934.0 191.988144 11149.0 192.992386 4679.0 207.012268 726558.0 209.733597 4387.0 240.989853 4297.0 280.983093 68249.0 282.05545 3047.0 303.241669 4019.0 304.983063 16017.0 310.000793 7409.0 310.041809 190155.0 324.975983 67652.0 325.06543 2445613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104974 PEPMASS=349.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3-methoxyphenyl)methylene]-2-(phenylamino)-1,3-thiazolin-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N=C2O)ccc1O INCHI=InChI=1S/C17H14N2O3S/c1-22-14-9-11(7-8-13(14)20)10-15-16(21)19-17(23-15)18-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)/b15-10- INCHIAUX=JOIUJUJSHIHBDT-GDNBJRDFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104974 SCANS=2540 50.918411 2405.0 55.211769 2091.0 71.815712 2165.0 74.035492 2242.0 75.257362 2703.0 96.43251 3066.0 297.966003 2509.0 309.188477 2359.0 349.061005 1448381.0 367.072479 4884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104975 PEPMASS=258.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2-methylpropoxy)-2,3,4,9-tetrahydro-4aH-carbazol-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O INCHI=InChI=1S/C16H19NO2/c1-10(2)9-19-11-6-7-14-13(8-11)12-4-3-5-15(18)16(12)17-14/h6-8,10,17H,3-5,9H2,1-2H3 INCHIAUX=HECYQAMBHBDMRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104975 SCANS=2541 104.29493 3773.0 110.857513 2834.0 146.060181 31374.0 160.076263 21811.0 174.091385 32333.0 184.075302 48091.0 200.069611 4243.0 201.077972 42115.0 202.086151 784832.0 224.062775 3341.0 258.148651 6545573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104976 PEPMASS=257.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2-methylpropoxy)-2,3,4,9-tetrahydro-4aH-carbazol-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O INCHI=InChI=1S/C16H19NO2/c1-10(2)9-19-11-6-7-14-13(8-11)12-4-3-5-15(18)16(12)17-14/h6-8,10,17H,3-5,9H2,1-2H3 INCHIAUX=HECYQAMBHBDMRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104976 SCANS=2542 52.777809 2127.0 57.070351 8805.0 86.441437 2293.0 87.089699 2264.0 92.388329 2809.0 102.385117 2285.0 140.068054 2622.0 159.067642 5516.0 160.038834 22805.0 172.076141 13118.0 173.083435 41872.0 200.070358 14373.0 201.078308 787004.0 201.779434 2327.0 234.040833 2148.0 246.949539 2169.0 257.140594 248480.0 258.147339 21446.0 334.905304 2743.0 442.675232 2288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104977 PEPMASS=260.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-phenylperhydropyrrolizinecarboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CC(c2ccccc2)N2CCCC12 INCHI=InChI=1S/C16H21NO2/c1-2-19-16(18)13-11-15(12-7-4-3-5-8-12)17-10-6-9-14(13)17/h3-5,7-8,13-15H,2,6,9-11H2,1H3 INCHIAUX=XJCLMIPLNVXPDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104977 SCANS=2543 60.687981 36673.0 68.049683 366293.0 70.065514 60353472.0 74.355019 44185.0 84.0811 43232.0 86.060226 164747.0 91.054237 329882.0 98.076248 42690.0 104.302551 46645.0 105.070129 83230.0 117.069801 8063678.0 117.909782 35988.0 121.064468 81105.0 122.059692 162256.0 123.067688 255867.0 129.069763 247887.0 136.075439 48508.0 141.069626 167521.0 143.085693 68781.0 145.064697 3098053.0 149.095413 87010.0 163.075058 1479326.0 168.10231 38458.0 169.100891 255853.0 179.086777 60475.0 182.116943 47042.0 186.091583 91551.0 186.109192 86206.0 186.127441 2013219.0 186.146378 89410.0 191.106491 10082020.0 196.111725 1217939.0 197.095108 92553.0 214.122482 10334468.0 232.132828 2229733.0 259.072174 57780.0 260.164215 185921536.0 261.263947 63847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104978 PEPMASS=491.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(5-bromo(8-quinolyl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3ccc(Br)c4cccnc34)cc2)c1 INCHI=InChI=1S/C25H19BrN2O4/c1-31-18-12-17(13-19(14-18)32-2)24(29)15-5-7-16(8-6-15)25(30)28-22-10-9-21(26)20-4-3-11-27-23(20)22/h3-14H,1-2H3,(H,28,30) INCHIAUX=USHLRCFXLWPGPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104978 SCANS=2544 70.339203 3864.0 88.847389 4755.0 91.054314 85651.0 121.028618 44298.0 151.039276 6284.0 153.069366 52277.0 165.055466 22706.0 165.069611 5144.0 170.072617 4162.0 181.06398 38911.0 182.072067 6651.0 183.044586 4622.0 183.080811 5112.0 185.060059 6288.0 185.095535 9580.0 195.080048 5669.0 197.059189 39801.0 198.067078 47226.0 209.060028 17720.0 210.06839 4828.0 211.038651 116163.0 211.073959 6827.0 213.054138 66796.0 213.090958 26061.0 221.954239 33214.0 225.053757 22552.0 226.062225 500920.0 227.069504 73853.0 230.056824 75187.0 237.065277 87435.0 241.085617 470530.0 242.057571 149298.0 245.080078 18372.0 254.056595 105927.0 258.052582 18423.0 267.942444 9635.0 269.080505 11692083.0 270.084839 4665.0 270.223602 15912.0 273.074829 66664.0 399.012268 25262.0 415.005157 7534.0 429.021759 6755.0 430.028778 9853.0 443.001648 55131.0 457.022797 5494.0 458.025085 63330.0 473.049255 1053954.0 476.036957 9716.0 488.254547 8463.0 491.059692 8218198.0 493.886963 7491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104979 PEPMASS=489.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(5-bromo(8-quinolyl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3ccc(Br)c4cccnc34)cc2)c1 INCHI=InChI=1S/C25H19BrN2O4/c1-31-18-12-17(13-19(14-18)32-2)24(29)15-5-7-16(8-6-15)25(30)28-22-10-9-21(26)20-4-3-11-27-23(20)22/h3-14H,1-2H3,(H,28,30) INCHIAUX=USHLRCFXLWPGPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104979 SCANS=2545 61.499901 2793.0 66.308006 3084.0 78.918648 445465.0 82.444901 4584.0 86.131866 2897.0 90.821274 3294.0 91.954773 2744.0 92.431236 3236.0 107.013542 3176.0 108.021797 4089.0 110.72258 2759.0 135.008865 18760.0 143.050125 3036.0 148.956757 98733.0 148.969864 3958.0 169.040802 13553.0 171.045959 3960.0 175.797882 3567.0 211.040604 18525.0 213.20343 3058.0 216.944122 49340.0 221.956741 4472.0 225.05629 3961.0 241.087387 42918.0 246.951294 32239.0 284.896301 4311.0 284.931702 105005.0 287.6716 3253.0 319.829163 3672.0 352.919403 77708.0 404.976349 6034.0 420.907623 31915.0 445.019775 16472.0 448.984131 6214.0 457.990387 17079.0 458.998779 299235.0 468.975861 13744.0 470.967255 3112.0 473.013519 51663.0 474.024811 4308.0 489.045959 2500908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104980 PEPMASS=513.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(5-bromo(8-quinolyl))carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3ccc(Br)c4cccnc34)cc2)c1 INCHI=InChI=1S/C25H19BrN2O4/c1-31-18-12-17(13-19(14-18)32-2)24(29)15-5-7-16(8-6-15)25(30)28-22-10-9-21(26)20-4-3-11-27-23(20)22/h3-14H,1-2H3,(H,28,30) INCHIAUX=USHLRCFXLWPGPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104980 SCANS=2546 83.271172 2657.0 109.878723 2625.0 123.003433 2579.0 123.22654 2804.0 127.752083 2774.0 145.521255 2535.0 213.072845 2575.0 217.350098 2726.0 235.839325 2512.0 513.041809 573564.0 531.05426 6103.0 554.067688 63454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104981 PEPMASS=298.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-amino-2-[(2-methylnaphthyl)methylthio]pyrimidin-4-ol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2ccccc2c1CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C16H15N3OS/c1-10-6-7-11-4-2-3-5-12(11)13(10)9-21-16-18-14(17)8-15(20)19-16/h2-8H,9H2,1H3,(H3,17,18,19,20) INCHIAUX=NDBITLCPDQXODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104981 SCANS=2547 73.96106 2928.0 77.016876 4692.0 85.039589 5571.0 97.039543 18079.0 101.476334 2999.0 104.295357 3797.0 105.033333 7283.0 111.77774 2770.0 115.053017 3334.0 126.99585 30656.0 128.061493 2837.0 144.022415 670434.0 153.070236 18690.0 153.831863 3010.0 154.078461 3771.0 154.588257 4791.0 155.085266 6059186.0 156.022232 120151.0 298.100067 988676.0 312.205963 3511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104982 PEPMASS=296.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-amino-2-[(2-methylnaphthyl)methylthio]pyrimidin-4-ol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2ccccc2c1CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C16H15N3OS/c1-10-6-7-11-4-2-3-5-12(11)13(10)9-21-16-18-14(17)8-15(20)19-16/h2-8H,9H2,1H3,(H3,17,18,19,20) INCHIAUX=NDBITLCPDQXODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104982 SCANS=2548 57.975231 111734.0 65.014259 2383.0 65.998177 42520.0 81.466072 2289.0 82.428177 2288.0 94.00106 2298.0 108.02021 9874.0 110.035683 12721.0 136.256271 3145.0 140.999908 16761.0 142.007889 1211745.0 158.019714 3002.0 262.098145 10006.0 296.08609 227340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104983 PEPMASS=320.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-amino-2-[(2-methylnaphthyl)methylthio]pyrimidin-4-ol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2ccccc2c1CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C16H15N3OS/c1-10-6-7-11-4-2-3-5-12(11)13(10)9-21-16-18-14(17)8-15(20)19-16/h2-8H,9H2,1H3,(H3,17,18,19,20) INCHIAUX=NDBITLCPDQXODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104983 SCANS=2549 56.41502 2069.0 68.794853 2560.0 72.471024 2465.0 83.800789 2594.0 155.085297 242460.0 166.004257 111514.0 176.976837 2605.0 260.994049 2549.0 261.099365 12443.0 298.496674 2669.0 320.082306 1005844.0 361.108246 11694.0 374.717377 2360.0 554.233032 2626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104984 PEPMASS=421.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yloxy)dodeca-6,10-dien- 3-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CCC(=O)C(C)(C)O INCHI=InChI=1S/C24H30O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+ INCHIAUX=AEFSLEXCTRWIIO-ZCSZAFQUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104984 SCANS=2550 72.126518 2706.0 80.948112 5493.0 82.398338 3189.0 90.976547 11973.0 104.283043 2986.0 124.039627 5276.0 124.049339 73069.0 135.043655 5352.0 140.343124 3169.0 185.020782 233854.0 192.113419 3371.0 201.124557 5194.0 216.922409 15407.0 218.988022 3275.0 226.047287 4006.0 226.95163 11453.0 259.166534 157630.0 421.197876 5148104.0 423.433807 4924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104985 PEPMASS=399.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yloxy)dodeca-6,10-dien- 3-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CCC(=O)C(C)(C)O INCHI=InChI=1S/C24H30O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+ INCHIAUX=AEFSLEXCTRWIIO-ZCSZAFQUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104985 SCANS=2551 53.659321 2579.0 55.054749 4120.0 57.07024 2924.0 59.04953 17927.0 63.588421 2603.0 64.977654 2788.0 66.743843 3885.0 67.054489 6093.0 69.033569 3195.0 69.070183 4881.0 69.946777 2486.0 71.049377 15636.0 79.054489 6662.0 80.391273 2703.0 81.070129 68987.0 83.085663 3381.0 85.064972 4161.0 91.054398 5349.0 93.069878 37835.0 95.085663 35335.0 97.064491 12796.0 97.101196 3835.0 99.080322 5398.0 105.069862 40720.0 107.049202 2976.0 107.085426 50299.0 109.06472 5060.0 109.101196 49289.0 109.219994 2813.0 111.080452 5527.0 118.651817 3043.0 119.049232 5710.0 119.085403 29852.0 121.101059 20222.0 123.079628 9459.0 123.116661 23525.0 125.095993 53168.0 127.111618 44528.0 131.085419 5804.0 133.101105 63857.0 135.11673 80181.0 136.000031 2990.0 141.091141 28398.0 143.106583 61236.0 145.101166 77185.0 147.116653 14824.0 149.032181 3066.0 149.132553 36352.0 151.111618 38898.0 159.116501 26803.0 161.132446 60275.0 163.038834 1249909.0 169.122757 23932.0 173.13266 9456.0 175.038712 67252.0 175.147537 5588.0 177.163834 10920.0 179.14296 29154.0 191.143036 3839.0 191.178879 20762.0 201.163635 80662.0 219.174179 106071.0 237.18399 24769.0 253.524445 2872.0 262.92276 4694.0 311.162994 4839.0 363.192413 3194.0 369.630585 2957.0 381.20462 46260.0 399.216187 18635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104986 PEPMASS=443.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yloxy)dodeca-6,10-dien- 3-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CCC(=O)C(C)(C)O INCHI=InChI=1S/C24H30O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+ INCHIAUX=AEFSLEXCTRWIIO-ZCSZAFQUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104986 SCANS=2552 62.800652 2540.0 64.374023 2329.0 68.995483 2341.0 75.166656 2458.0 78.799744 2351.0 82.407516 2388.0 102.956833 44847.0 104.303368 3975.0 112.985359 16793.0 141.61142 2371.0 158.001007 2869.0 161.024124 4300.0 170.944397 11617.0 238.931107 35234.0 248.960434 2557.0 270.740387 2228.0 306.857361 2726.0 306.919647 30080.0 356.978516 2489.0 374.903992 2542.0 382.975494 3526.0 402.981964 5202.0 422.985657 3405.0 442.974976 62502.0 443.20929 2736.0 565.265381 2749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104987 PEPMASS=433.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yloxy)dodeca-6,10-dien- 3-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CCC(=O)C(C)(C)O INCHI=InChI=1S/C24H30O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+ INCHIAUX=AEFSLEXCTRWIIO-ZCSZAFQUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104987 SCANS=2553 60.546051 2432.0 76.967957 2188.0 81.911537 2637.0 86.023613 2557.0 87.591087 2292.0 150.061691 2562.0 223.513535 2511.0 316.981598 3371.0 366.980988 5696.0 372.431 2639.0 372.971741 2805.0 412.983246 4861.0 432.982941 45893.0 433.176239 3936.0 762.104431 2521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104988 PEPMASS=483.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=c2nc(Cl)nc(N3CC4CC(C3)c3cccc(=O)n3C4)[nH]2)cc1OC INCHI=InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29) INCHIAUX=DRVRFMGQMHIZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104988 SCANS=2554 59.098751 8177.0 65.752243 18135.0 65.755768 19082.0 79.054176 84222.0 83.708351 9900.0 91.054512 43297.0 92.370667 9468.0 96.70961 7561.0 103.053963 92272.0 105.061684 14891.0 105.069687 446393.0 107.048851 33352.0 107.085213 15522.0 109.064262 10738.0 110.044022 10529.0 118.041031 54890.0 119.04921 15184.0 120.05674 62343.0 120.80938 40134.0 121.064537 53790.0 122.072647 10302.0 123.06871 9470.0 123.07991 10969.0 132.080505 10699.0 133.053253 19323.0 133.064667 511401.0 134.07254 199138.0 135.043335 84693.0 135.080292 308783.0 136.199432 10622.0 137.09552 37736.0 146.05983 16335.0 149.059189 38578.0 150.067337 3094455.0 151.074829 122926.0 157.960083 10597.0 160.075409 647446.0 165.090805 23276594.0 172.037781 42081.0 174.091263 43018.0 177.090332 90265.0 186.053909 16345.0 191.117233 15299.0 194.115402 62399.0 216.112381 242387.0 219.113129 37836.0 232.107803 18289.0 241.107574 18759.0 251.049362 9336.0 258.097839 12746.0 270.097839 38697.0 271.107422 8819.0 283.129822 242647.0 284.059418 9542.0 285.122437 18363.0 297.145355 69680.0 300.143158 38622.0 303.092041 11407.0 317.114075 41962.0 319.062927 19120.0 319.105865 591344.0 324.119507 46641.0 324.146759 9226.0 331.104889 66834.0 333.121002 13422.0 336.12085 243341.0 338.161865 17466.0 345.119598 17823.0 378.121216 64484.0 403.187805 37107.0 405.190308 59965.0 415.184784 70373.0 417.169342 15835.0 431.180298 120525.0 432.186371 19981.0 447.21286 2682065.0 451.162048 56251.0 468.168335 73909.0 480.461487 15461.0 483.189575 54329760.0 485.941437 11800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104989 PEPMASS=505.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=c2nc(Cl)nc(N3CC4CC(C3)c3cccc(=O)n3C4)[nH]2)cc1OC INCHI=InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29) INCHIAUX=DRVRFMGQMHIZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104989 SCANS=2555 50.6754 3336.0 67.251534 3423.0 77.059013 4109.0 79.020973 3921.0 82.388 3961.0 92.367264 4135.0 137.563782 3832.0 150.067154 8368.0 165.09082 156969.0 185.382523 4301.0 238.094711 41053.0 305.111481 8513.0 318.119659 19634.0 341.088684 13555.0 353.088623 25406.0 354.0961 5647.0 386.084991 73179.0 439.137909 5027.0 469.195282 249197.0 475.123871 36295.0 489.136841 6415.0 490.148041 86441.0 502.25119 24149.0 505.171722 14129900.0 508.118286 22949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104990 PEPMASS=243.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Allyloxypsoralen CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1cc(=O)oc2cc3occc3cc12 INCHI=InChI=1S/C14H10O4/c1-2-4-16-12-8-14(15)18-13-7-11-9(3-5-17-11)6-10(12)13/h2-3,5-8H,1,4H2 INCHIAUX=XQXYRKDJWKCBNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104990 SCANS=2556 55.16502 2643.0 64.193367 3323.0 92.36763 4346.0 107.049477 4474.0 118.63784 4000.0 118.646637 3469.0 128.061844 3314.0 131.085449 6920.0 141.069931 5418.0 150.296478 3439.0 159.080063 17604.0 169.064346 4286.0 174.031097 61384.0 178.960159 12577.0 187.037918 4018.0 187.074692 20641.0 197.060822 4917.0 200.047531 3390.0 201.018372 77532.0 201.054413 14798.0 201.284546 5610.0 202.02597 5057495.0 215.034851 63442.0 215.070129 241503.0 225.054977 11959.0 242.085861 3090.0 242.371429 3449.0 243.065002 3101016.0 243.28775 4747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104991 PEPMASS=242.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Allyloxypsoralen CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1cc(=O)oc2cc3occc3cc12 INCHI=InChI=1S/C14H10O4/c1-2-4-16-12-8-14(15)18-13-7-11-9(3-5-17-11)6-10(12)13/h2-3,5-8H,1,4H2 INCHIAUX=XQXYRKDJWKCBNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104991 SCANS=2557 82.396271 2880.0 92.374298 3265.0 92.457153 2241.0 104.281776 2837.0 107.463417 2127.0 117.377022 2465.0 118.648537 2685.0 119.057007 2277.0 121.86306 2232.0 135.007446 3987.0 136.203278 2444.0 141.959457 4122.0 144.92926 2655.0 145.028503 10829.0 158.072266 4181.0 168.057007 12299.0 169.064728 4171.0 171.044342 15659.0 173.023346 28181.0 185.059723 15148.0 186.031555 3482.0 186.066238 18751.0 187.038116 19192.0 196.051895 14784.0 197.059891 17068.0 199.03952 30598.0 200.046783 14189.0 201.018204 533191.0 202.02626 18889.0 213.054611 48113.0 214.062317 211161.0 215.03392 11181.0 224.046616 78903.0 225.054688 41306.0 227.007645 3462.0 227.011948 2633.0 227.033752 138309.0 241.049637 53683.0 242.057129 315689.0 242.284134 25787.0 243.065262 10896.0 249.838776 2355.0 398.701111 2289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104992 PEPMASS=241.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Allyloxypsoralen CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1cc(=O)oc2cc3occc3cc12 INCHI=InChI=1S/C14H10O4/c1-2-4-16-12-8-14(15)18-13-7-11-9(3-5-17-11)6-10(12)13/h2-3,5-8H,1,4H2 INCHIAUX=XQXYRKDJWKCBNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104992 SCANS=2558 92.385963 2575.0 101.665863 2146.0 104.295448 2073.0 104.953781 13296.0 154.992416 3450.0 183.912582 2250.0 184.912933 4790.0 192.98909 4470.0 196.985153 7576.0 197.154282 17356.0 209.573486 4935.0 220.984589 44282.0 240.994064 23887.0 241.050812 679725.0 241.14418 11218.0 267.145935 2273.0 307.155487 2429.0 323.892761 2178.0 446.740875 2722.0 508.972992 2286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104993 PEPMASS=340.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(1-methylbenzimidazol-6-yl)amino]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C19H21N3O3/c1-22-12-21-15-6-5-14(11-16(15)22)20-9-8-17(23)13-4-7-18(24-2)19(10-13)25-3/h4-7,10-12,20H,8-9H2,1-3H3 INCHIAUX=NZBSTUHQMLRGEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104993 SCANS=2559 118.04351 3676.0 118.629936 5059.0 132.067993 18086.0 145.062714 4418.0 146.071701 7951.0 147.079056 45354.0 148.086044 6994.0 152.535583 3330.0 159.078873 89439.0 160.086777 4133845.0 161.094299 7383.0 164.058334 4060.0 166.061844 35944.0 173.094696 23535.0 174.102631 33680.0 193.083878 5178.0 196.181641 3617.0 279.664215 3147.0 295.13092 8094.0 296.139191 102185.0 307.130524 48950.0 324.133575 514792.0 325.14151 181524.0 338.557526 14280.0 340.165009 11956373.0 341.785919 11437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104994 PEPMASS=362.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(1-methylbenzimidazol-6-yl)amino]propan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C19H21N3O3/c1-22-12-21-15-6-5-14(11-16(15)22)20-9-8-17(23)13-4-7-18(24-2)19(10-13)25-3/h4-7,10-12,20H,8-9H2,1-3H3 INCHIAUX=NZBSTUHQMLRGEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104994 SCANS=2560 61.8172 2016.0 63.271431 2292.0 73.936737 2383.0 82.382202 2887.0 99.954979 3044.0 104.266212 2787.0 118.939636 2534.0 159.088913 2524.0 182.068787 15155.0 203.067291 4958.0 216.727158 2543.0 225.662323 2701.0 242.194763 2352.0 362.147064 1281671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104995 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trimethoxyflavanone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)C(=O)CC(c1ccc(OC)c(OC)c1)O2 INCHI=InChI=1S/C18H18O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-9,17H,10H2,1-3H3 INCHIAUX=KYRMOZFTJMQBFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104995 SCANS=2561 55.15461 3548.0 55.67939 3105.0 59.624489 3590.0 65.039429 3659.0 79.054573 3969.0 93.070007 3455.0 95.049248 82867.0 103.054626 13236.0 104.772743 4645.0 105.070053 26992.0 107.050102 3697.0 110.036346 55995.0 111.679123 3386.0 121.064796 52844.0 123.044067 148420.0 124.052094 5766.0 125.059547 32075.0 131.049606 4695.0 132.056961 6964.0 133.064819 42120.0 135.044983 4327.0 135.080612 7103.0 136.203171 3473.0 137.059769 24116.0 139.075531 20179.0 141.054855 19111.0 146.037064 5051.0 147.044373 13335.0 148.051895 74477.0 149.059753 87955.0 150.066849 4737.0 151.039047 2746696.0 151.075394 92528.0 160.051697 58223.0 161.059677 31215.0 162.031189 25136.0 163.075409 535223.0 164.084412 4958.0 165.054535 19331.0 165.091141 101657.0 169.049606 99371.0 169.064407 6278.0 176.046844 88161.0 177.054672 964124.0 191.070312 3975537.0 195.080582 4920.0 196.089645 4760.0 207.065598 7333.0 211.075775 14484.0 213.284943 4270.0 223.075638 6524.0 224.083008 14387.0 227.106522 14128.0 235.074997 6908.0 238.098694 123067.0 239.070374 20412.0 240.078339 24739.0 241.085846 18590.0 242.094543 5366.0 250.062607 3949.0 251.070755 22194.0 253.086288 8755.0 254.093979 60650.0 255.101501 315044.0 256.108582 6997.0 257.080566 8285.0 257.115601 4749.0 259.132172 5166.0 265.085968 38861.0 266.093506 53736.0 267.065948 7013.0 268.074585 5740.0 269.082916 11631.0 269.116638 95946.0 272.103271 8423.0 273.111572 74716.0 273.925568 12977.0 281.079407 6436.0 282.088257 39052.0 283.095978 250437.0 284.103607 21028.0 285.074005 5626.0 287.127167 126344.0 297.111847 275941.0 300.098572 31795.0 315.122314 9022430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104996 PEPMASS=314.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trimethoxyflavanone CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)C(=O)CC(c1ccc(OC)c(OC)c1)O2 INCHI=InChI=1S/C18H18O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-9,17H,10H2,1-3H3 INCHIAUX=KYRMOZFTJMQBFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104996 SCANS=2562 62.85347 2412.0 67.151543 2493.0 81.320312 2583.0 87.641251 2415.0 91.054947 3136.0 104.279404 3860.0 121.064842 6395.0 122.036407 11230.0 138.067627 48238.0 146.209625 2524.0 149.059723 75018.0 150.031464 11316.0 151.038391 3697.0 151.07547 700937.0 164.083313 1383468.0 168.041779 151757.0 175.495392 2704.0 177.055054 24135.0 191.070724 10693.0 225.088333 3384.0 240.976791 2507.0 253.085861 10370.0 263.97226 5144.0 265.085724 85051.0 266.9552 3637.0 269.26474 3558.0 271.098083 9122.0 273.007965 63644.0 274.206757 2618.0 281.080658 62300.0 281.263214 2587.0 283.096344 80811.0 296.103973 262359.0 297.110962 39304.0 299.091431 43262.0 313.106659 274828.0 314.114227 479001.0 314.324646 12773.0 315.123169 21422.0 562.937866 3167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104997 PEPMASS=400.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=64-86-8 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104997 SCANS=2563 56.050541 9191.0 57.460701 4398.0 60.044891 56324.0 62.529011 5569.0 68.911636 5332.0 70.029633 7136.0 72.045143 7914.0 75.044647 8114.0 84.045197 27200.0 86.061073 26040.0 90.767754 5029.0 92.373802 6241.0 102.055443 6918.0 112.040421 5267.0 125.06028 10350.0 136.201935 6394.0 137.059525 88561.0 138.056259 9322.0 145.06514 8812.0 149.060455 5022.0 150.068939 7079.0 151.076477 32756.0 152.070084 43650.0 160.076767 26866.0 161.059418 8890.0 165.078247 42110.0 167.070679 9806.0 173.060623 26149.0 176.071121 32838.0 177.053177 6021.0 178.06369 5815.0 179.070557 9783.0 181.085785 137362.0 181.102173 8178.0 189.09108 6979.0 190.086639 24329.0 191.070511 12771.0 193.073669 29315.0 195.081375 5709.0 195.101746 7221.0 202.08728 5860.0 203.07663 7710.0 203.093277 52220.0 205.086746 38047.0 207.083191 6573.0 207.102509 52687.0 208.571014 22024.0 211.076416 7595.0 219.088593 36672.0 220.096054 25096.0 221.098969 5553.0 222.112259 12407.0 223.076843 11489.0 224.086136 7798.0 225.091644 28019.0 226.099243 28895.0 231.101654 10264.0 234.111969 217801.0 235.073563 48481.0 235.119202 7723.0 236.081512 9627.0 237.09227 35781.0 238.098694 37753.0 239.106018 65516.0 240.079498 11948.0 240.115021 10421.0 241.086838 24986.0 242.094482 55680.0 245.10405 20526.0 247.074753 12159.0 248.083496 24402.0 249.090027 72187.0 250.099121 71634.0 251.072784 56056.0 251.104935 55491.0 252.077744 27418.0 252.110504 42028.0 253.0867 31744.0 253.124741 19810.0 254.093918 38996.0 254.126221 8620.0 255.102219 63993.0 256.109619 36063.0 257.117126 24116.0 258.088715 32140.0 261.096069 6953.0 262.09137 6657.0 263.070496 44800.0 263.096893 20619.0 264.075348 8403.0 264.104279 23409.0 265.08609 54124.0 265.111847 20316.0 266.091736 97872.0 266.119019 28953.0 267.100464 298591.0 268.108337 83899.0 269.08139 33950.0 269.113342 9821.0 270.088867 78603.0 270.124268 54866.0 271.096588 34179.0 271.126526 8368.0 272.102814 9260.0 272.129211 7072.0 273.112579 55936.0 276.075928 9271.0 276.124298 25960.0 277.085022 90138.0 277.109711 13997.0 278.092957 262186.0 279.065155 71805.0 279.100952 119194.0 279.129852 7293.0 280.100769 68492.0 280.133636 7792.0 281.082031 14517.0 281.116669 324334.0 282.124664 1004712.0 283.096344 188125.0 283.128326 48200.0 284.099518 92702.0 284.13089 31324.0 285.076996 18971.0 285.110596 462749.0 286.118744 47564.0 287.091492 60255.0 287.124664 12515.0 289.142395 7043.0 292.103851 68027.0 293.079163 30556.0 293.111389 52060.0 294.088104 136381.0 294.114868 102961.0 295.096527 448378.0 295.125122 144661.0 296.092865 95501.0 296.129211 54358.0 297.108734 60974.0 298.118561 237517.0 298.146362 190955.0 299.126251 130298.0 300.095245 11797.0 300.126892 109388.0 301.137054 56013.0 302.112488 77947.0 303.379547 8557.0 306.113495 12663.0 307.120148 26391.0 308.132874 111920.0 309.109253 410265.0 310.11911 1420200.0 311.0849 335418.0 311.122894 77309.0 312.123535 161125.0 313.106323 119724.0 313.143616 325536.0 314.099304 45482.0 314.140839 73642.0 315.116577 36109.0 316.154327 131860.0 317.141846 5322.0 319.122986 6481.0 320.089478 9688.0 320.130981 9323.0 322.108063 8759.0 322.144135 13352.0 323.123474 34017.0 324.122406 197038.0 324.161957 9268.0 325.135071 120090.0 326.10968 205713.0 326.139099 574195.0 327.151917 47173.0 328.117279 282866.0 328.159576 10773.0 329.129852 62073.0 330.133148 57183.0 330.171326 37642.0 334.10849 22742.0 335.114075 24049.0 336.121216 55408.0 338.138306 49188.0 339.146606 215820.0 340.153656 359832.0 341.137756 728571.0 342.132904 223983.0 343.139648 141305.0 350.140717 47284.0 352.118408 94475.0 353.124603 8424.0 354.171509 68565.0 356.152588 7386.0 357.158508 38936.0 358.164032 1286893.0 366.133881 34535.0 367.141754 188447.0 368.149048 152991.0 382.164337 520437.0 383.150543 6477.0 385.151428 52015.0 398.109955 11422.0 400.174744 26493282.0 402.260345 10787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104998 PEPMASS=422.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=64-86-8 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104998 SCANS=2564 52.325211 3625.0 57.45237 4061.0 68.176353 3658.0 92.38327 5170.0 118.662392 3605.0 147.85408 4182.0 282.12677 8380.0 285.110992 8211.0 305.078491 24380.0 332.126373 6754.0 333.072632 6168.0 341.137512 23904.0 348.120117 26864.0 350.137665 16284.0 360.121552 8389.0 363.116577 5117.0 364.11557 45945.0 376.113525 7117.0 378.128357 45862.0 379.137573 78436.0 392.108459 21705.0 392.151978 8913.0 394.161835 1558767.0 406.12384 38359.0 407.134674 74135.0 419.925323 16830.0 422.156647 20771712.0 424.400116 16749.0 426.886261 6359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010104999 PEPMASS=444.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=64-86-8 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010104999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010104999 SCANS=2565 71.885681 2293.0 73.801079 2678.0 85.0513 2190.0 94.324287 2448.0 118.821854 2287.0 143.908401 3006.0 307.916168 2622.0 347.883453 3949.0 415.864105 2762.0 548.995544 2762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105000 PEPMASS=289.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-.alpha.-naphthoflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11,20H INCHIAUX=LLWMARJKCJATFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105000 SCANS=2566 58.321678 3239.0 61.555599 4450.0 68.178741 3398.0 70.622498 3462.0 84.960022 4572.0 90.976913 44423.0 115.055183 15780.0 115.40831 3637.0 118.654152 4880.0 119.049538 45251.0 121.028732 7277.0 143.049179 55615.0 145.028641 131639.0 157.686981 4772.0 171.04425 177477.0 183.244446 4411.0 185.404312 4744.0 189.054794 87733.0 205.10112 5587.0 215.085724 21642.0 220.935074 32801.0 233.095901 43529.0 243.079269 5234.0 261.091644 20966.0 271.075775 6428.0 272.084137 3931.0 287.820557 36819.0 288.077118 32142.0 289.085815 24370526.0 290.359406 37993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105001 PEPMASS=287.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-.alpha.-naphthoflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11,20H INCHIAUX=LLWMARJKCJATFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105001 SCANS=2567 52.830551 6692.0 63.590191 7161.0 65.249939 6845.0 65.547539 7797.0 85.757538 9000.0 92.39286 8636.0 111.989113 7997.0 116.02652 9141.0 117.034592 9437284.0 136.22644 9234.0 167.050217 1732974.0 211.402298 10617.0 243.081375 58046.0 259.076416 59329.0 268.903595 15722.0 269.060608 139134.0 285.802551 23258.0 286.064178 37463.0 287.071564 34265268.0 288.348877 20523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105002 PEPMASS=311.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-.alpha.-naphthoflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11,20H INCHIAUX=LLWMARJKCJATFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105002 SCANS=2568 69.937393 2176.0 73.949501 2560.0 80.662666 2159.0 94.552063 2134.0 136.210358 2683.0 165.256805 2892.0 220.999588 2807.0 311.067627 1255300.0 329.07843 55982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105003 PEPMASS=575.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-.alpha.-naphthoflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11,20H INCHIAUX=LLWMARJKCJATFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105003 SCANS=2569 55.064091 2599.0 60.988029 2485.0 66.750839 2923.0 73.961441 2812.0 81.470009 2419.0 117.035011 6137.0 185.419449 3967.0 231.760132 2855.0 287.071472 78351.0 307.284912 3408.0 533.352051 2803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105004 PEPMASS=382.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-acetylbenzimidazolyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)Cn2c(C(C)=O)nc3ccccc32)cc1OC INCHI=InChI=1S/C21H23N3O4/c1-14(25)21-23-16-6-4-5-7-17(16)24(21)13-20(26)22-11-10-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,26) INCHIAUX=QWZRCLPZAIFNEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105004 SCANS=2570 56.364811 62184.0 70.809143 64884.0 73.940193 70181.0 79.05455 251324.0 79.853409 63236.0 103.054192 141976.0 105.069801 1208404.0 119.060287 5941337.0 120.057579 109517.0 121.064583 155836.0 131.060272 17543312.0 132.056732 381516.0 132.068268 446172.0 133.064743 1065981.0 133.075958 271353.0 134.072586 588737.0 135.04393 273714.0 135.08046 700647.0 137.096802 118833.0 146.072815 98595.0 147.067459 470847.0 148.075714 258086.0 150.067398 8795743.0 151.075195 579114.0 155.713364 61345.0 159.055267 1016562.0 161.070862 2634034.0 161.085037 126727.0 162.066772 81586.0 162.091125 1173393.0 163.099075 336832.0 165.090912 32951676.0 166.927963 63281.0 173.070801 32017628.0 175.086472 445268.0 176.081573 1063832.0 177.065811 3975208.0 177.090958 1343222.0 179.094315 94956.0 180.101654 109717.0 188.082642 127088.0 189.090546 568622.0 193.086365 86507.0 194.117233 1912154.0 201.065628 6714022.0 202.097244 79709.0 205.085846 270727.0 206.117294 154628.0 208.580109 309447.0 218.092697 292772.0 221.079315 120576.0 296.140076 375991.0 322.154144 240047.0 324.133453 3381797.0 325.140533 625191.0 338.184967 92506.0 340.164948 50645092.0 349.141144 75383.0 364.164246 536999.0 382.175415 239000320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105005 PEPMASS=404.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-acetylbenzimidazolyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)Cn2c(C(C)=O)nc3ccccc32)cc1OC INCHI=InChI=1S/C21H23N3O4/c1-14(25)21-23-16-6-4-5-7-17(16)24(21)13-20(26)22-11-10-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,26) INCHIAUX=QWZRCLPZAIFNEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105005 SCANS=2571 61.829762 2048.0 91.944527 2314.0 95.572289 2445.0 104.265869 3013.0 124.302818 2184.0 124.346718 2382.0 155.586029 2358.0 185.361816 3036.0 204.381424 2197.0 210.271713 2675.0 266.497223 2614.0 271.413757 2398.0 348.240936 2644.0 404.157379 507954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105006 PEPMASS=426.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2-acetylbenzimidazolyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)Cn2c(C(C)=O)nc3ccccc32)cc1OC INCHI=InChI=1S/C21H23N3O4/c1-14(25)21-23-16-6-4-5-7-17(16)24(21)13-20(26)22-11-10-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,26) INCHIAUX=QWZRCLPZAIFNEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105006 SCANS=2572 73.958611 2746.0 74.289413 2163.0 92.385498 3405.0 104.292427 2527.0 117.036613 5204.0 117.045914 135497.0 123.709488 2767.0 131.061646 75873.0 142.952759 2566.0 151.288971 2370.0 153.406128 2737.0 159.056549 29057.0 162.604263 2487.0 173.072052 176475.0 173.089005 5625.0 175.0513 4591.0 211.204132 4315.0 216.077347 5258.0 317.427429 3148.0 338.151215 3421.0 380.161804 707207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105007 PEPMASS=380.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2-acetylbenzimidazolyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)Cn2c(C(C)=O)nc3ccccc32)cc1OC INCHI=InChI=1S/C21H23N3O4/c1-14(25)21-23-16-6-4-5-7-17(16)24(21)13-20(26)22-11-10-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,26) INCHIAUX=QWZRCLPZAIFNEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105007 SCANS=2573 77.624153 2694.0 82.405167 3772.0 117.045998 925749.0 131.061646 556480.0 136.053436 6551.0 136.340988 2944.0 145.040253 10619.0 145.077194 5380.0 146.961411 3352.0 147.056442 4125.0 158.049011 6176.0 159.056595 237954.0 167.975708 3154.0 171.056381 16012.0 172.064758 6348.0 173.072205 1797588.0 174.956299 4633.0 175.051331 59323.0 175.523132 3199.0 187.087524 3624.0 191.002991 3578.0 192.06691 11914.0 198.067795 25374.0 199.051926 3572.0 205.381348 2932.0 208.65361 7330.0 208.675751 5890.0 216.078064 73748.0 243.634964 3740.0 321.149384 13682.0 336.132874 6016.0 336.172516 15728.0 338.15152 58872.0 352.168365 13006.0 375.836792 3712.0 380.162079 2292842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105008 PEPMASS=325.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(8-ethoxy-2-oxochromen-3-yl)-N-(2-pyridylmethyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc2cc(C(=O)NCc3ccccn3)c(=O)oc12 INCHI=InChI=1S/C18H16N2O4/c1-2-23-15-8-5-6-12-10-14(18(22)24-16(12)15)17(21)20-11-13-7-3-4-9-19-13/h3-10H,2,11H2,1H3,(H,20,21) INCHIAUX=MPZPYYQORYBSPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105008 SCANS=2574 65.039009 28153.0 66.746918 3700.0 92.049637 59873.0 92.055519 4725.0 104.287117 4359.0 110.060066 900136.0 118.659363 4170.0 133.076447 3391.0 135.055237 14496.0 136.218658 3787.0 137.478088 2924.0 189.01886 4859.0 191.070297 6643.0 207.028793 147451.0 217.048706 63473.0 235.059921 2049303.0 250.074722 6490.0 251.081207 3693.0 278.068573 22688.0 279.076019 66001.0 279.112671 57807.0 296.079529 14482.0 307.107239 1027762.0 308.089539 6413.0 309.086914 4145.0 323.605347 4430.0 325.117828 7341478.0 326.482605 3604.0 326.646057 4711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105009 PEPMASS=347.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(8-ethoxy-2-oxochromen-3-yl)-N-(2-pyridylmethyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc2cc(C(=O)NCc3ccccn3)c(=O)oc12 INCHI=InChI=1S/C18H16N2O4/c1-2-23-15-8-5-6-12-10-14(18(22)24-16(12)15)17(21)20-11-13-7-3-4-9-19-13/h3-10H,2,11H2,1H3,(H,20,21) INCHIAUX=MPZPYYQORYBSPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105009 SCANS=2575 55.35181 2752.0 58.527531 2879.0 73.950684 3729.0 92.375313 3602.0 104.28051 3446.0 118.653397 3044.0 122.09919 3109.0 274.532959 3249.0 318.059021 6429.0 323.292542 3453.0 341.834015 3397.0 345.43335 5909.0 347.099976 6938794.0 348.781281 5356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105010 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H22N2O/c1-13-4-7-16(8-5-13)20(23)21-11-10-17-15(3)22-19-9-6-14(2)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OEZBFILUNCOOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105010 SCANS=2576 56.29258 7183.0 56.744869 5850.0 62.421638 4681.0 65.038849 47173.0 66.943222 4099.0 67.054657 25166.0 72.074257 4796.0 83.811058 4745.0 91.054329 108041.0 93.070213 7537.0 104.295753 4826.0 109.064842 28269.0 115.054062 10691.0 118.667923 5731.0 119.049187 5270038.0 120.052612 32914.0 131.07431 14012.0 131.08551 48697.0 136.07579 113236.0 143.958649 5890.0 144.081039 23157.0 145.10112 18654.0 146.096527 66108.0 155.086151 9681.0 156.082001 38002.0 157.088547 589723.0 160.110992 35036.0 162.091324 848601.0 170.096375 23226.0 171.104965 39942.0 171.530411 37708.0 172.112 35467604.0 172.697113 33858.0 248.142639 20445.0 272.141235 57119.0 289.169861 22734.0 290.15329 491636.0 307.179962 6217276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105011 PEPMASS=329.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H22N2O/c1-13-4-7-16(8-5-13)20(23)21-11-10-17-15(3)22-19-9-6-14(2)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OEZBFILUNCOOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105011 SCANS=2577 56.965229 37290.0 60.693859 2918.0 78.693878 3228.0 98.984283 67541.0 130.065155 95886.0 130.07579 6043.0 131.068054 7662.0 132.080765 68408.0 133.084091 7785.0 136.075607 22475.0 138.066284 3526.0 158.060394 6130.0 162.054993 4270.0 174.991745 20152.0 176.989548 7881.0 184.051636 3323.0 185.026535 122450.0 186.029968 19657.0 201.022095 6781.0 238.039413 13862.0 252.996124 4319.0 258.993195 7267.0 267.055054 55515.0 267.556793 23253.0 268.056915 4664.0 276.060913 72229.0 276.562622 45487.0 277.0047 95488.0 278.008545 8054.0 285.06665 299133.0 285.567932 197532.0 286.066711 34512.0 287.56897 73540.0 287.601562 4350.0 288.070526 42301.0 288.568237 3626.0 293.128265 33383.0 294.071777 468963.0 294.573395 347417.0 295.015594 72055.0 295.070953 54679.0 296.020752 4374.0 296.574615 135145.0 297.076477 109578.0 297.577637 19261.0 300.023865 5359.0 303.077881 24306.0 303.579712 18356.0 305.57959 133907.0 306.080719 105315.0 306.583435 15971.0 308.082794 31340.0 308.58313 35456.0 309.086761 3871.0 314.142151 10206.0 317.086884 23254.0 317.589813 18748.0 318.033203 5416.0 327.623291 4662.0 328.154602 3431.0 329.162109 11265968.0 330.711273 5948.0 347.657501 4309.0 349.084961 19402.0 350.091187 4151.0 367.095062 13866.0 370.186859 16148.0 544.895264 4022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105012 PEPMASS=305.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H22N2O/c1-13-4-7-16(8-5-13)20(23)21-11-10-17-15(3)22-19-9-6-14(2)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OEZBFILUNCOOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105012 SCANS=2578 51.626049 2304.0 68.995178 2789.0 73.972816 2414.0 82.176788 2519.0 82.419373 3108.0 92.400658 2898.0 104.310226 2175.0 108.990799 2419.0 134.061386 215694.0 146.961456 102689.0 174.95636 332290.0 215.684753 2391.0 220.695419 2802.0 226.801682 2822.0 254.986374 3726.0 264.990723 4496.0 276.92041 3923.0 304.919525 56192.0 304.983063 300815.0 305.166168 421870.0 315.785736 2532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105013 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3C)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-8-6-5-7-11(13)2/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=OZRWKLUUAAPPEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105013 SCANS=2579 53.895699 2843.0 55.023609 3062.0 57.43298 3145.0 57.466469 3252.0 69.033897 34215.0 69.778717 3137.0 81.5439 3695.0 82.391296 4228.0 91.054863 5248.0 117.057426 13650.0 118.065102 924154.0 119.049133 7524.0 133.105728 3529.0 186.091339 12196454.0 197.049225 46097.0 208.743988 15354.0 227.118103 39823.0 246.148849 8904.0 326.389954 3955.0 382.132935 3267820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105014 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3C)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-8-6-5-7-11(13)2/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=OZRWKLUUAAPPEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105014 SCANS=2580 64.657707 2431.0 73.949577 3475.0 85.745697 2610.0 92.369987 4468.0 97.048393 2831.0 118.065086 88365.0 158.990433 2811.0 186.09137 724119.0 218.0233 70938.0 219.031082 201943.0 316.894989 2624.0 389.272797 2686.0 404.114899 2577037.0 419.474915 2547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105015 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3C)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-8-6-5-7-11(13)2/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=OZRWKLUUAAPPEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105015 SCANS=2581 53.772251 2743.0 60.421669 2567.0 73.863678 2331.0 109.418427 2454.0 118.653763 2875.0 135.030914 4445.0 163.062805 30516.0 166.177155 2734.0 174.957169 2798.0 175.959473 4482.0 179.003326 82112.0 192.742737 2746.0 194.026871 1200965.0 195.034622 161973.0 211.028702 3737.0 255.87114 2564.0 380.118683 417738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105016 PEPMASS=383.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((1Z)-3-oxo-3-phenylprop-1-enyl)phenyl 4-fluorobenzenesulfonate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 INCHI=InChI=1S/C21H15FO4S/c22-18-9-13-20(14-10-18)27(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-15H/b15-8- INCHIAUX=YMOCKJOIASMJTF-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105016 SCANS=2582 50.015518 493912.0 51.023418 879734.0 51.8843 39711.0 53.03907 86899.0 55.018341 80760.0 61.692181 42522.0 63.023621 53320.0 71.02951 1427194.0 75.02327 98840.0 77.038834 92869.0 79.018242 473720.0 89.038803 63911.0 90.100281 42991.0 90.648987 41189.0 91.054764 52893.0 92.392838 58629.0 93.03363 62589.0 94.041367 1443018.0 95.030327 200885.0 95.049202 214286.0 99.02388 359863.0 102.046387 47099.0 103.054123 829631.0 104.300713 49318.0 105.033478 17400796.0 111.024139 171459.0 111.044083 44044.0 113.039574 1229349.0 117.03347 695770.0 118.041199 2611617.0 119.049019 232555.0 123.035187 2168665.0 130.041168 332861.0 131.049118 6948033.0 142.996155 796682.0 144.05661 271421.0 145.028351 5179512.0 146.036163 14429334.0 147.04393 534230.0 152.062286 52281.0 153.069763 300137.0 158.990982 14426744.0 161.023727 80431.0 162.030655 191422.0 165.069824 175141.0 166.077316 98433.0 167.085342 1729674.0 168.093552 441206.0 169.064804 189618.0 170.072403 275547.0 177.001877 58044.0 177.070389 74417.0 178.077728 990536.0 179.085648 627331.0 181.064819 1322959.0 182.071838 150217.0 186.05571 54307.0 195.059464 94660.0 195.080261 3580582.0 196.08812 4408245.0 197.059311 64504.0 205.064362 87212.0 206.072464 4915620.0 207.080475 1243762.0 208.850586 59792.0 208.870193 70636.0 209.058441 100228.0 223.07515 4659781.0 224.082932 47747512.0 277.032928 152479.0 281.026123 184669.0 283.796539 43102.0 305.027069 8458962.0 310.286987 43655.0 324.571808 43187.0 341.064148 80343.0 355.079071 93470.0 365.062866 1902197.0 383.074036 195041264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105017 PEPMASS=405.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((1Z)-3-oxo-3-phenylprop-1-enyl)phenyl 4-fluorobenzenesulfonate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 INCHI=InChI=1S/C21H15FO4S/c22-18-9-13-20(14-10-18)27(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-15H/b15-8- INCHIAUX=YMOCKJOIASMJTF-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105017 SCANS=2583 104.299156 8148.0 138.096649 7719.0 246.064758 206110.0 266.72226 9479.0 402.954041 12391.0 405.056122 36385996.0 407.172272 16290.0 418.187469 9349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105018 PEPMASS=381.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-((1Z)-3-oxo-3-phenylprop-1-enyl)phenyl 4-fluorobenzenesulfonate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 INCHI=InChI=1S/C21H15FO4S/c22-18-9-13-20(14-10-18)27(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-15H/b15-8- INCHIAUX=YMOCKJOIASMJTF-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105018 SCANS=2584 62.024269 3217.0 73.249947 3330.0 74.198372 3122.0 93.03463 5569.0 95.030151 60371.0 104.298126 3622.0 111.025284 90868.0 117.035347 3853.0 118.247993 2988.0 118.665756 4051.0 121.029778 44080.0 123.045937 3481.0 124.741997 3635.0 133.029694 13764.0 140.932159 3893.0 142.998322 4684.0 156.589752 3447.0 158.992279 631060.0 174.987259 23700.0 187.056244 14614.0 193.065994 18515.0 195.044952 6463.0 198.987411 6415.0 210.068939 4905.0 211.057388 15938.0 221.061035 313282.0 222.070236 13105.0 223.07666 876702.0 231.999756 24866.0 238.062988 6241.0 249.002274 14153.0 286.032104 3828.0 287.084869 4980.0 289.103882 15396.0 297.156006 4879.0 315.083649 5086.0 317.098419 1220683.0 331.077515 6956.0 363.049835 16877.0 379.115295 4534.0 379.164307 3923.0 381.060577 8822963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105019 PEPMASS=417.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-bromo-3,4,5-trimethoxyphenyl)-N-(8-quinolyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc3cccnc23)c(Br)c(OC)c1OC INCHI=InChI=1S/C19H17BrN2O4/c1-24-14-10-12(15(20)18(26-3)17(14)25-2)19(23)22-13-8-4-6-11-7-5-9-21-16(11)13/h4-10H,1-3H3,(H,22,23) INCHIAUX=QAHSKVLQBAGYQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105019 SCANS=2585 58.097919 2807.0 68.437691 3504.0 79.365089 2919.0 90.494476 3042.0 92.380318 3420.0 95.049004 3694.0 108.05722 3801.0 109.027946 3180.0 123.043968 14707.0 138.067413 6256.0 139.002243 7316.0 151.038803 27733.0 155.032532 3619.0 155.499924 3228.0 166.062607 14116.0 198.938751 3249.0 199.946487 74739.0 208.477982 7260.0 208.49736 4974.0 214.933624 21861.0 228.95015 29913.0 229.957214 431212.0 257.953461 5211.0 261.946838 38309.0 272.975433 5071017.0 384.241425 3497.0 399.033356 89633.0 417.043854 1586863.0 417.096497 121609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105020 PEPMASS=439.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-bromo-3,4,5-trimethoxyphenyl)-N-(8-quinolyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc3cccnc23)c(Br)c(OC)c1OC INCHI=InChI=1S/C19H17BrN2O4/c1-24-14-10-12(15(20)18(26-3)17(14)25-2)19(23)22-13-8-4-6-11-7-5-9-21-16(11)13/h4-10H,1-3H3,(H,22,23) INCHIAUX=QAHSKVLQBAGYQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105020 SCANS=2586 61.37273 2556.0 72.449623 2729.0 84.959824 5212.0 85.651268 2868.0 92.384651 3396.0 100.628998 2636.0 118.663651 3220.0 136.214279 2752.0 140.780594 2670.0 145.856491 2362.0 148.175598 3304.0 152.182861 2758.0 182.505234 3314.0 235.263901 2393.0 332.353333 2903.0 357.009308 5406.0 375.02063 14048.0 439.02594 1864187.0 457.035553 20204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105021 PEPMASS=379.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-ylthio]methyl}hydroquinolin-2-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(COc2ccccc2)nnc1SCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25) INCHIAUX=KPHWVLYOXLNXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105021 SCANS=2587 56.049999 27455.0 56.052551 3343.0 65.857872 3556.0 68.049744 6216.0 74.006302 6503.0 82.389191 3855.0 84.055893 19588.0 94.041237 16367.0 96.055603 88500.0 97.0634 448166.0 104.272957 3960.0 107.048973 31558.0 115.019783 20475.0 128.027527 41562.0 130.064911 356537.0 132.043808 3392.0 136.191406 3514.0 144.080414 4150.0 145.05162 4889.0 158.059799 419014.0 159.067657 1808604.0 160.074356 6089.0 162.036316 4223.0 165.746017 3326.0 171.05513 23798.0 171.068558 14312.0 172.062195 66495.0 172.075729 170835.0 173.070862 6097.0 177.023453 15523.0 177.041092 7021.0 182.060181 13050.0 183.067932 5858.0 184.075562 24049.0 185.070709 105728.0 188.016281 5919.0 188.082062 7984.0 189.024353 3752.0 190.031799 1247758.0 190.097031 943988.0 194.071045 25275.0 199.086166 17520.0 202.032166 21791.0 203.026733 3916.0 204.035217 77578.0 204.058884 34284.0 212.058563 7868.0 212.081223 215191.0 213.101883 8685.0 215.025681 4140.0 216.047379 18502.0 217.04277 125193.0 221.060974 44441.0 226.097321 4185.0 245.061584 13704.0 252.09996 71265.0 253.107788 98683.0 257.072937 12779.0 267.071411 5336.0 285.079681 1694140.0 286.087524 268735.0 345.133453 28495.0 346.142792 8154.0 379.121399 7486683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105022 PEPMASS=401.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-ylthio]methyl}hydroquinolin-2-o ne CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(COc2ccccc2)nnc1SCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25) INCHIAUX=KPHWVLYOXLNXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105022 SCANS=2588 71.352074 2618.0 75.017113 2623.0 82.391212 3045.0 96.613747 3551.0 108.144943 3049.0 116.022888 3518.0 149.997787 3254.0 150.009308 119434.0 181.049469 383340.0 212.01442 31116.0 212.078918 14571.0 243.042175 38165.0 278.937469 2741.0 307.061462 6612.0 308.069458 229357.0 308.94339 3141.0 399.031189 4877.0 401.103363 3869705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105023 PEPMASS=377.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-ylthio]methyl}hydroquinolin-2-o ne CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(COc2ccccc2)nnc1SCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25) INCHIAUX=KPHWVLYOXLNXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105023 SCANS=2589 55.029541 6660.0 55.16428 3084.0 57.975128 409010.0 66.713364 3373.0 82.040359 3905.0 89.017563 58227.0 92.373611 3266.0 92.383423 3580.0 93.034409 865716.0 99.925774 44442.0 113.005043 45200.0 114.013023 696789.0 115.920662 24160.0 120.044983 4862.0 126.013153 12625.0 126.904747 38213.0 129.000214 82250.0 131.03801 7365.0 132.045227 3608.0 136.219131 3570.0 137.006744 17117.0 140.02858 4582.0 142.007919 277711.0 144.045044 3707.0 144.995209 6712.0 157.053146 292889.0 158.06102 119866.0 162.99353 3224.0 165.500153 3431.0 171.056641 4042.0 182.061203 6842.0 183.056564 4061.0 188.017776 39090.0 188.083008 6310.0 189.043076 482204.0 190.044495 6839.0 206.600616 4359.0 207.056274 4672.0 210.066956 15443.0 215.028687 57473.0 218.039276 115874.0 219.047226 257397.0 219.946991 5995.0 220.054962 872499.0 234.934982 4615.0 239.028748 3920.0 251.094727 28227.0 255.072647 25033.0 262.919678 5001.0 269.049194 17734.0 283.065857 838261.0 284.073639 199819.0 299.524689 3563.0 316.063599 13763.0 345.843842 19105.0 346.850952 71484.0 375.198547 4696.0 376.864197 132724.0 377.107941 6520135.0 379.033417 4583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105024 PEPMASS=755.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-ylthio]methyl}hydroquinolin-2-o ne CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(COc2ccccc2)nnc1SCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25) INCHIAUX=KPHWVLYOXLNXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105024 SCANS=2590 53.21344 3271.0 57.975288 20970.0 70.470947 3289.0 82.406914 4198.0 93.034523 31295.0 114.012917 25755.0 142.008514 8022.0 157.05304 12433.0 174.568893 3011.0 189.042831 25933.0 215.462006 3510.0 220.055099 50521.0 276.93689 14172.0 283.067566 26326.0 284.072815 6588.0 288.774689 3322.0 377.107758 527792.0 396.04718 3106.0 549.913818 4026.0 612.609619 3770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105025 PEPMASS=329.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,3',4'-trimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(O)c(=O)c2c1 INCHI=InChI=1S/C18H16O6/c1-21-11-5-7-13-12(9-11)16(19)17(20)18(24-13)10-4-6-14(22-2)15(8-10)23-3/h4-9,20H,1-3H3 INCHIAUX=GTTYINPAUAIFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105025 SCANS=2591 56.552361 13421.0 92.383301 17917.0 98.984169 1121785.0 118.665863 23442.0 135.044067 875024.0 137.059616 971082.0 138.067337 61412.0 146.036621 137420.0 151.025681 25785.0 151.038956 680992.0 151.075607 56039.0 153.053818 22193.0 154.362106 14783.0 163.038712 289101.0 165.05455 743804.0 168.04129 27886.0 174.991898 335500.0 176.988953 177453.0 177.017563 67752.0 179.033661 106294.0 181.049271 67670.0 192.040955 172524.0 193.04921 69467.0 205.048416 18282.0 207.026886 131447.0 209.59317 16378.0 209.610092 22546.0 219.307785 16163.0 240.076324 31225.0 241.084503 84607.0 251.000229 30242.0 252.998337 126781.0 256.072174 24329.0 267.065399 145899.0 268.072571 306988.0 269.080536 363245.0 270.087646 72364.0 271.059814 80277.0 273.110291 106018.0 279.063202 23283.0 281.043274 72120.0 283.060242 70662.0 284.067719 24636.0 285.075134 1332239.0 286.082275 287814.0 295.059967 302637.0 296.067139 1060214.0 297.07489 834197.0 298.083496 193283.0 299.054871 440385.0 300.062744 311703.0 300.098083 25943.0 311.054657 58971.0 311.093018 23566.0 313.069946 6520087.0 314.077606 2069032.0 327.085632 33471.0 327.564819 30821.0 328.093109 17015.0 329.101257 73069544.0 330.649292 28892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105026 PEPMASS=351.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,3',4'-trimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(O)c(=O)c2c1 INCHI=InChI=1S/C18H16O6/c1-21-11-5-7-13-12(9-11)16(19)17(20)18(24-13)10-4-6-14(22-2)15(8-10)23-3/h4-9,20H,1-3H3 INCHIAUX=GTTYINPAUAIFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105026 SCANS=2592 55.036831 2212.0 60.53474 2571.0 63.39035 2116.0 74.162247 2072.0 75.09626 2427.0 76.148911 2009.0 90.97657 5855.0 92.375793 2605.0 118.650452 2366.0 126.31797 2096.0 241.291214 2257.0 263.161499 2579.0 282.905121 2861.0 284.636688 2444.0 351.083221 739388.0 351.213348 25357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105027 PEPMASS=246.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-ethyl-10,10a-dimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]isoquinoli n-8-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(C)OC(=O)N2CCc3ccccc3C21C INCHI=InChI=1S/C15H19NO2/c1-4-14(2)15(3)12-8-6-5-7-11(12)9-10-16(15)13(17)18-14/h5-8H,4,9-10H2,1-3H3 INCHIAUX=OGJNMISUIGRWIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105027 SCANS=2593 50.347939 54151.0 50.696461 56416.0 56.489079 61068.0 57.07037 95554.0 64.632828 67510.0 66.762703 52708.0 69.070068 65163.0 71.085808 119491.0 74.023949 136211.0 78.44519 62672.0 82.393013 79633.0 87.462761 59947.0 88.039574 361644.0 91.054611 63075.0 104.278061 71888.0 105.069542 84037.0 111.995537 59126.0 115.054626 120768.0 117.069817 1384228.0 118.643341 66327.0 128.062714 259888.0 129.06987 2618310.0 131.085449 449547.0 132.080856 118208.0 141.069946 124236.0 142.078125 488072.0 143.08548 5914040.0 146.096283 5244045.0 147.07933 76110.0 155.085938 281248.0 156.093155 1228810.0 157.101181 7007642.0 158.060684 142193.0 159.117172 1128866.0 160.113373 110810.0 170.108932 11603263.0 171.11525 119930.0 172.075729 92987.0 173.132019 111938.0 176.07048 1057245.0 185.132416 85953176.0 190.086105 32885052.0 190.125931 226266.0 202.158783 4660848.0 203.14357 139548.0 204.102356 92568.0 213.113693 85108.0 228.138062 10781149.0 246.148636 201291392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105028 PEPMASS=268.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-ethyl-10,10a-dimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]isoquinoli n-8-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(C)OC(=O)N2CCc3ccccc3C21C INCHI=InChI=1S/C15H19NO2/c1-4-14(2)15(3)12-8-6-5-7-11(12)9-10-16(15)13(17)18-14/h5-8H,4,9-10H2,1-3H3 INCHIAUX=OGJNMISUIGRWIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105028 SCANS=2594 50.894859 8316.0 56.02425 6978.0 72.47374 7541.0 92.371773 10639.0 96.599983 7216.0 96.727562 7206.0 104.279549 10951.0 118.648933 8116.0 120.624672 8280.0 123.874901 8691.0 136.205719 9013.0 147.379807 8467.0 173.721695 9028.0 209.878769 16335.0 209.899292 12957.0 224.140701 18566.0 268.130432 18207566.0 286.140839 540052.0 286.177704 11834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105029 PEPMASS=384.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1c(OC)c(OC)c(C=O)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C22H25NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1 INCHIAUX=CLSKRRFGIZCINS-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105029 SCANS=2595 53.784641 4445.0 68.589211 3976.0 73.942963 4685.0 75.043999 7696.0 82.386307 4142.0 86.06002 9181.0 123.081734 4156.0 125.319656 4888.0 129.413269 4394.0 136.185608 4491.0 141.737579 4304.0 181.556473 3512.0 215.140793 4132.0 219.081696 5318.0 223.075623 5569.0 235.075272 17721.0 236.084564 5438.0 237.090408 6679.0 239.105545 16684.0 247.075668 19348.0 249.0923 15407.0 250.098541 16405.0 251.078125 4934.0 251.105453 49351.0 255.099243 7553.0 262.098724 57952.0 263.069611 19133.0 263.106781 40406.0 264.113678 27387.0 265.085419 17465.0 265.119934 8120.0 266.092377 16733.0 267.100494 77377.0 268.108917 17034.0 277.082794 47524.0 278.092682 85514.0 279.100677 290202.0 280.077881 6675.0 280.108307 32839.0 281.081848 21195.0 281.116028 150946.0 282.124329 422927.0 283.097229 61534.0 283.129822 6800.0 289.086395 43212.0 291.099945 9952.0 292.107727 25855.0 292.137543 8797.0 293.083618 11734.0 293.11618 475955.0 294.124207 1129878.0 295.096466 415534.0 295.132233 86218.0 296.10199 52803.0 297.110718 7913.0 298.119263 246421.0 304.104004 6711.0 305.078674 27458.0 307.095673 666254.0 308.103149 179878.0 308.136932 53526.0 309.109894 62823.0 310.084534 32370.0 310.11908 744464.0 311.09079 139323.0 311.12793 20302.0 313.142639 311846.0 318.113037 18979.0 319.120239 9017.0 320.133118 119947.0 321.109711 30628.0 322.115295 79765.0 323.090576 845817.0 323.126343 57359.0 324.122681 6779.0 324.160004 143024.0 325.142731 628228.0 326.111938 193938.0 332.128052 25331.0 334.104614 62066.0 334.143311 258109.0 335.107727 35451.0 335.153198 132261.0 336.122192 1276862.0 337.10495 49538.0 338.114044 421459.0 339.157166 7952.0 341.13736 533359.0 348.121643 5920.0 350.13739 303376.0 351.14563 169524.0 352.15329 85814.0 353.137451 4317785.0 354.132721 69661.0 356.184235 141809.0 356.231049 8838.0 364.15564 30027.0 366.169189 4017840.0 368.146698 53141.0 369.154236 36145.0 382.240967 6876.0 384.179688 10133008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105030 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1c(OC)c(OC)c(C=O)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C22H25NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1 INCHIAUX=CLSKRRFGIZCINS-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105030 SCANS=2596 66.732361 2984.0 73.946587 2301.0 82.382751 2680.0 82.388573 2734.0 90.198624 2398.0 157.947388 3587.0 247.773422 2621.0 256.797943 2473.0 260.221039 2410.0 406.161804 1369540.0 424.173615 15572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105031 PEPMASS=252.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolyl)propan-1-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(CCCO)NCC2 INCHI=InChI=1S/C14H21NO3/c1-17-13-8-10-5-6-15-12(4-3-7-16)11(10)9-14(13)18-2/h8-9,12,15-16H,3-7H2,1-2H3 INCHIAUX=ATYQDEIGHYQNLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105031 SCANS=2597 53.602551 20183.0 71.049507 8473138.0 71.092598 25706.0 72.197502 17643.0 79.054771 34567.0 80.077957 20232.0 81.070053 19226.0 88.26722 21980.0 98.118637 18369.0 104.292267 18492.0 118.659538 21588.0 124.603653 19828.0 133.065796 22316.0 135.080612 35481.0 137.059723 39907.0 138.068069 20797.0 142.078888 19497.0 143.085251 28379.0 145.064713 44360.0 147.081421 23386.0 148.075974 31356.0 149.059433 48788.0 150.066864 177960.0 151.075119 525288.0 157.101212 43642.0 158.071732 82600.0 159.080643 148978.0 160.075485 589067.0 160.088531 173237.0 161.059509 169256.0 161.083618 71024.0 163.075714 78105.0 165.090912 9203097.0 170.071472 34902.0 171.080811 41606.0 171.103394 45279.0 173.060593 44212.0 173.096115 250379.0 174.067444 459328.0 174.104156 131354.0 175.075134 532008.0 175.11232 43097.0 176.083069 973062.0 177.092422 184679.0 179.092484 26652.0 180.101974 79047.0 182.117416 7102996.0 185.096436 116140.0 186.103836 1281715.0 187.0746 189109.0 187.112869 33786.0 188.083115 868603.0 189.090729 5090269.0 190.098663 103488.0 191.106415 3077408.0 192.100418 170656.0 193.085449 35798.0 193.12085 28813.0 202.098694 1463170.0 202.122299 369972.0 203.106247 47049.0 203.129715 28529.0 204.115509 31837.0 205.122223 978999.0 207.102402 44706.0 217.122116 11230465.0 219.126068 23651.0 220.109207 1101090.0 220.133347 75986.0 221.13797 24886.0 234.147781 305839.0 235.132553 7414216.0 237.13504 101217.0 252.159042 57072692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105032 PEPMASS=320.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)benzimidazole-2-carbonitri le CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H13N3O3/c19-10-18-20-13-3-1-2-4-14(13)21(18)11-15(22)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9H,7-8,11H2 INCHIAUX=IHNONTUXJVUOEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105032 SCANS=2598 53.039021 5209.0 77.038986 3295.0 81.103851 2916.0 91.054169 21041.0 93.069771 37342.0 94.339157 3439.0 103.053871 5381.0 105.033447 5169.0 121.064613 102668.0 123.043907 22374.0 131.04895 16923.0 144.055786 16554.0 149.059586 3903548.0 156.05545 15949.0 163.0383 47286.0 177.054443 133583.0 185.382858 3920.0 250.419083 3101.0 292.1073 16966.0 320.102264 6723723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105033 PEPMASS=318.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)benzimidazole-2-carbonitri le CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H13N3O3/c19-10-18-20-13-3-1-2-4-14(13)21(18)11-15(22)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9H,7-8,11H2 INCHIAUX=IHNONTUXJVUOEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105033 SCANS=2599 56.637581 2254.0 64.393318 2463.0 81.903168 2292.0 82.402702 2469.0 109.152298 2401.0 112.985626 17451.0 113.988663 12451.0 126.584717 2652.0 133.823914 2722.0 136.216125 2979.0 142.040695 38282.0 145.040161 4991.0 150.538284 3269.0 155.048599 425763.0 157.984192 3451.0 181.977448 2757.0 262.06366 2730.0 263.047485 2642.0 290.056366 17457.0 300.751587 2798.0 318.087982 1784714.0 492.809418 2950.0 522.656921 2671.0 591.579407 3120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105034 PEPMASS=342.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)benzimidazole-2-carbonitri le CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H13N3O3/c19-10-18-20-13-3-1-2-4-14(13)21(18)11-15(22)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9H,7-8,11H2 INCHIAUX=IHNONTUXJVUOEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105034 SCANS=2600 50.464611 1976.0 63.788429 2117.0 92.017418 2159.0 98.919144 2351.0 157.956528 2384.0 182.590469 2217.0 200.863617 2478.0 207.915787 2338.0 208.469986 4737.0 208.492096 4919.0 249.647034 2405.0 271.982117 2332.0 276.543213 2462.0 303.202454 5101.0 342.084381 300123.0 360.091034 2450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105035 PEPMASS=354.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)benzimidazole-2-carbonitri le CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H13N3O3/c19-10-18-20-13-3-1-2-4-14(13)21(18)11-15(22)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9H,7-8,11H2 INCHIAUX=IHNONTUXJVUOEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105035 SCANS=2601 50.8172 1967.0 51.909931 2255.0 63.8675 2372.0 65.411667 2219.0 73.955704 2445.0 75.308777 2398.0 90.994102 2357.0 92.380478 2325.0 122.055748 2386.0 136.216385 3534.0 138.06076 2268.0 166.19989 2425.0 205.816544 2426.0 305.332214 2680.0 318.087555 3774.0 353.986237 2330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105036 PEPMASS=315.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)18-10(21)6-22-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LEWCSAKLEKFDBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105036 SCANS=2602 55.167622 3327.0 59.81852 2670.0 74.309647 3454.0 108.080772 5923.0 110.578247 3101.0 120.080467 5755.0 131.072495 11388.0 136.061722 15232.0 136.233459 3156.0 139.4617 3097.0 166.017227 23566.0 168.0336 13631.0 180.033463 1648997.0 186.819077 3124.0 208.028351 4163555.0 237.311752 3389.0 280.917297 3301.0 297.091187 86234.0 315.101196 2713675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105037 PEPMASS=313.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)18-10(21)6-22-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LEWCSAKLEKFDBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105037 SCANS=2603 53.885109 2933.0 57.97525 4389.0 63.895649 2901.0 74.990334 3123.0 76.825287 2992.0 79.808723 3547.0 86.90184 3108.0 103.785088 3283.0 106.066002 5603.0 119.910561 3838.0 134.04715 28468.0 146.046631 20212.0 146.057816 3346.0 150.041946 29973.0 151.008179 26165.0 164.003586 108391.0 165.011185 338770.0 166.019104 899413.0 169.667191 3415.0 172.026443 23420.0 178.01918 362390.0 180.034851 207738.0 206.014145 2136955.0 218.158081 3179.0 233.974258 3543.0 239.105026 3526522.0 239.626404 3669.0 311.644043 3596.0 313.08783 4700377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105038 PEPMASS=337.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)18-10(21)6-22-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LEWCSAKLEKFDBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105038 SCANS=2604 59.047459 2681.0 60.540371 2652.0 66.745537 2567.0 70.981789 2315.0 82.401932 2621.0 94.809807 2441.0 99.917381 2851.0 102.337547 3272.0 115.393387 2411.0 120.608131 2393.0 128.762192 2537.0 230.00975 53163.0 232.726501 2659.0 337.083099 3672137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105039 PEPMASS=627.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)18-10(21)6-22-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LEWCSAKLEKFDBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105039 SCANS=2605 55.74852 2912.0 65.481667 2805.0 92.401031 4429.0 104.314323 3156.0 137.294083 2460.0 162.101471 3000.0 166.01944 11181.0 178.019516 5611.0 180.034576 4544.0 206.013596 44151.0 217.474808 2822.0 239.10463 68387.0 249.174042 3354.0 284.614838 3092.0 313.087494 236608.0 489.831451 2851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105040 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 8-methoxy(1,2,3,4-tetrahydroquinolyl) ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCCc3cccc(OC)c32)cc1OC INCHI=InChI=1S/C19H21NO4/c1-22-15-10-9-14(12-17(15)24-3)19(21)20-11-5-7-13-6-4-8-16(23-2)18(13)20/h4,6,8-10,12H,5,7,11H2,1-3H3 INCHIAUX=YVBIFIXUDZJJSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105040 SCANS=2606 60.5299 2665.0 65.939087 2975.0 72.194221 3100.0 79.054466 6792.0 94.041107 4858.0 103.607368 3441.0 104.26918 3515.0 109.028687 12981.0 122.036438 14996.0 126.031143 14684.0 128.596771 3320.0 136.193909 4464.0 137.060287 4490.0 155.070358 19905.0 162.054306 25082.0 162.090652 54369.0 164.507553 4730.0 165.054504 9675371.0 165.606232 5440.0 175.062637 5740.0 190.085876 269440.0 231.560715 4170.0 252.065231 17434.0 328.153625 2990630.0 559.166565 4004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105041 PEPMASS=350.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 8-methoxy(1,2,3,4-tetrahydroquinolyl) ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCCc3cccc(OC)c32)cc1OC INCHI=InChI=1S/C19H21NO4/c1-22-15-10-9-14(12-17(15)24-3)19(21)20-11-5-7-13-6-4-8-16(23-2)18(13)20/h4,6,8-10,12H,5,7,11H2,1-3H3 INCHIAUX=YVBIFIXUDZJJSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105041 SCANS=2607 58.236759 2859.0 66.477013 2920.0 88.52784 3024.0 92.364906 2879.0 93.844673 3694.0 170.057205 3764.0 207.987869 14899.0 208.009262 3599.0 293.043274 3050.0 301.065338 4122.0 335.112976 18613.0 350.135559 6902810.0 368.145935 22848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105042 PEPMASS=308.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C20H21NO2/c1-2-3-11-17-19(22)16-12-7-8-13-18(16)21(20(17)23)14-15-9-5-4-6-10-15/h4-10,12-13,22H,2-3,11,14H2,1H3 INCHIAUX=UGORMPYEOUOURD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105042 SCANS=2608 51.544529 3176.0 55.592499 2983.0 65.039017 23708.0 75.043961 2827.0 90.830208 3795.0 91.054413 3333944.0 91.279266 3256.0 118.65464 3758.0 146.059967 6600.0 174.054688 53623.0 188.070129 11681.0 213.233627 3129.0 216.10173 3889.0 230.117264 71214.0 304.889832 3597.0 306.729279 3107.0 306.770203 5037.0 308.164124 4478592.0 309.568665 4945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105043 PEPMASS=306.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C20H21NO2/c1-2-3-11-17-19(22)16-12-7-8-13-18(16)21(20(17)23)14-15-9-5-4-6-10-15/h4-10,12-13,22H,2-3,11,14H2,1H3 INCHIAUX=UGORMPYEOUOURD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105043 SCANS=2609 54.71339 2116.0 55.1786 2223.0 82.140007 2975.0 87.782951 3033.0 100.717537 3140.0 104.010788 2617.0 146.488419 2905.0 155.615753 2667.0 172.040222 65492.0 186.05603 228026.0 205.038742 10228.0 295.085175 12865.0 306.150146 3416636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105044 PEPMASS=330.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C20H21NO2/c1-2-3-11-17-19(22)16-12-7-8-13-18(16)21(20(17)23)14-15-9-5-4-6-10-15/h4-10,12-13,22H,2-3,11,14H2,1H3 INCHIAUX=UGORMPYEOUOURD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105044 SCANS=2610 52.381279 2243.0 60.609119 2568.0 63.66618 2249.0 82.004089 2687.0 82.06485 12815.0 89.043953 2599.0 104.409508 2404.0 110.059464 11305.0 121.063721 3506.0 161.095459 2677.0 163.110413 4057.0 169.545593 2232.0 213.063385 2397.0 232.412445 2830.0 246.14859 55806.0 330.143097 1395080.0 348.152832 3265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105045 PEPMASS=613.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C20H21NO2/c1-2-3-11-17-19(22)16-12-7-8-13-18(16)21(20(17)23)14-15-9-5-4-6-10-15/h4-10,12-13,22H,2-3,11,14H2,1H3 INCHIAUX=UGORMPYEOUOURD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105045 SCANS=2611 82.430748 3414.0 84.826881 2637.0 92.416397 3599.0 104.32608 3193.0 151.24588 2917.0 154.973969 13887.0 196.127869 2676.0 213.748032 3545.0 306.150085 118319.0 314.37616 3217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105046 PEPMASS=383.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonyl)-8-1,2,3,4-tetrahydroquinoly loxy]ethyl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCOc1cccc2c1N(C(=O)c1ccc3c(c1)OCO3)CCC2 INCHI=InChI=1S/C21H22N2O5/c1-14(24)22-9-11-26-18-6-2-4-15-5-3-10-23(20(15)18)21(25)16-7-8-17-19(12-16)28-13-27-17/h2,4,6-8,12H,3,5,9-11,13H2,1H3,(H,22,24) INCHIAUX=JWOOHURJMRFMRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105046 SCANS=2612 51.325859 2940.0 60.097858 3144.0 65.039139 24030.0 68.997551 15022.0 73.23111 3808.0 80.132507 3208.0 86.060226 4939780.0 95.012733 14055.0 114.35524 3588.0 118.652252 4505.0 125.02314 3458.0 148.075516 104064.0 149.02327 6315235.0 169.932236 3778.0 174.090805 4963.0 176.106903 1942357.0 187.04509 3642.0 192.065552 55722.0 201.867416 3889.0 217.133255 391792.0 233.128448 21991.0 298.106873 1186195.0 341.054657 3430.0 341.149109 36907.0 365.151886 4557.0 383.159424 1801433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105047 PEPMASS=405.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonyl)-8-1,2,3,4-tetrahydroquinoly loxy]ethyl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCOc1cccc2c1N(C(=O)c1ccc3c(c1)OCO3)CCC2 INCHI=InChI=1S/C21H22N2O5/c1-14(24)22-9-11-26-18-6-2-4-15-5-3-10-23(20(15)18)21(25)16-7-8-17-19(12-16)28-13-27-17/h2,4,6-8,12H,3,5,9-11,13H2,1H3,(H,22,24) INCHIAUX=JWOOHURJMRFMRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105047 SCANS=2613 63.386539 3508.0 66.460037 3807.0 74.539513 3058.0 82.399658 3224.0 86.06012 23641.0 87.561951 2825.0 90.367577 3001.0 103.730186 3663.0 109.184189 3279.0 118.6502 3748.0 125.917686 3461.0 128.437393 3046.0 170.057541 67766.0 209.104935 3265.0 230.990219 3961.0 256.118073 19300.0 272.068176 4054.0 280.09668 89156.0 319.081146 29219.0 320.088715 222516.0 326.253265 4163.0 365.148834 7523.0 403.040314 3914.0 405.141632 7026044.0 407.252167 5195.0 429.850372 3573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105048 PEPMASS=341.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-{1-[(2-fluorophenyl)methyl](1,2,4-triazol-3 -yl)}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ncn(Cc2ccccc2F)n1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H13FN4O3/c18-13-4-2-1-3-12(13)8-22-9-19-17(21-22)20-16(23)11-5-6-14-15(7-11)25-10-24-14/h1-7,9H,8,10H2,(H,20,21,23) INCHIAUX=CUYQDJPPXRQCNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105048 SCANS=2614 57.014111 5361.0 68.900703 3494.0 70.065292 5004.0 82.392723 3840.0 83.029297 43451.0 97.200928 3886.0 104.275543 5122.0 108.750847 4221.0 109.044724 6769919.0 109.339989 5425.0 111.030167 35233.0 121.712677 3579.0 123.043854 5526.0 149.023178 1954395.0 150.071304 19962.0 157.958893 3540.0 175.05014 34148.0 194.072357 5948.0 195.267288 3597.0 219.0672 44713.0 257.060455 32699.0 295.073792 22218.0 323.093079 481996.0 339.481415 8011.0 341.103699 10888490.0 342.736725 6055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105049 PEPMASS=363.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-{1-[(2-fluorophenyl)methyl](1,2,4-triazol-3 -yl)}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ncn(Cc2ccccc2F)n1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H13FN4O3/c18-13-4-2-1-3-12(13)8-22-9-19-17(21-22)20-16(23)11-5-6-14-15(7-11)25-10-24-14/h1-7,9H,8,10H2,(H,20,21,23) INCHIAUX=CUYQDJPPXRQCNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105049 SCANS=2615 55.357449 3010.0 66.46833 2690.0 69.254669 2772.0 83.61058 2513.0 100.43969 2900.0 151.704514 2986.0 198.334518 2782.0 201.32016 3091.0 363.085602 5311112.0 364.885101 4340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105050 PEPMASS=349.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl piperidyl ketone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCCCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C22H24N2O2/c1-16-19-14-18(26-15-17-8-4-2-5-9-17)10-11-20(19)23-21(16)22(25)24-12-6-3-7-13-24/h2,4-5,8-11,14,23H,3,6-7,12-13,15H2,1H3 INCHIAUX=RZWKDAXOIBXQGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105050 SCANS=2616 53.002918 2903.0 54.227852 3032.0 61.933109 2985.0 69.070213 224251.0 69.803673 2649.0 70.065231 4361.0 82.073914 2908.0 82.400307 3482.0 84.080902 22946.0 86.096603 155340.0 88.364113 3458.0 91.053833 21509.0 94.612541 2982.0 112.075592 924327.0 145.052155 5125.0 160.039169 19889.0 173.04686 275606.0 208.112045 3065.0 236.105453 4353.0 258.132782 5067.0 264.10141 3547035.0 349.190277 1759120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105051 PEPMASS=697.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl piperidyl ketone CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCCCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C22H24N2O2/c1-16-19-14-18(26-15-17-8-4-2-5-9-17)10-11-20(19)23-21(16)22(25)24-12-6-3-7-13-24/h2,4-5,8-11,14,23H,3,6-7,12-13,15H2,1H3 INCHIAUX=RZWKDAXOIBXQGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105051 SCANS=2617 51.506672 4260.0 55.452019 4669.0 69.070236 406339.0 70.06546 20253.0 76.652733 4885.0 84.080887 60110.0 86.096611 324831.0 91.053871 35350.0 97.338364 5643.0 104.291367 5200.0 112.075607 1729662.0 145.052734 14008.0 160.038467 18099.0 173.046738 216332.0 210.868698 7258.0 235.380432 4607.0 236.107788 5052.0 257.128235 17269.0 258.135406 6917.0 264.101471 7358104.0 271.143463 8549.0 347.508179 7512.0 348.180695 8642.0 349.190338 12656193.0 350.879913 7596.0 394.251312 6011.0 396.905762 4412.0 485.927704 5513.0 620.897644 5440.0 634.441956 4763.0 691.917908 5190.0 697.366577 42698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105052 PEPMASS=268.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 INCHI=InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 INCHIAUX=VMWNQDUVQKEIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105052 SCANS=2618 56.31596 2328.0 63.663521 2415.0 63.997742 2372.0 69.955978 2111.0 88.110748 2510.0 99.992577 2774.0 126.083153 2379.0 178.291382 2751.0 189.068344 3680.0 191.06665 4763.0 191.08522 114822.0 201.27182 2796.0 207.080276 4261.0 219.080093 342456.0 225.090012 2518.0 234.951828 3865.0 237.0905 796006.0 244.93544 30991.0 262.945801 3058.0 267.950897 14289.0 268.132629 977891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105053 PEPMASS=266.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 INCHI=InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 INCHIAUX=VMWNQDUVQKEIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105053 SCANS=2619 61.98814 2255.0 64.107788 2226.0 97.968277 3207.0 131.792023 2584.0 135.567459 2313.0 137.762726 2388.0 221.01532 2550.0 222.068176 2760.0 223.076691 138734.0 264.102722 4640.0 266.118927 2946307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105054 PEPMASS=533.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 INCHI=InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 INCHIAUX=VMWNQDUVQKEIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105054 SCANS=2620 52.786919 2400.0 61.275509 2696.0 66.74984 2619.0 73.961533 2472.0 79.930054 2572.0 92.388527 2389.0 103.772148 2155.0 104.297783 2837.0 118.668182 3031.0 122.387466 2491.0 132.313629 2631.0 137.933563 3115.0 266.119354 15086.0 273.947693 2509.0 323.489471 2663.0 370.30899 2526.0 436.459656 3397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105055 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL357497 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 INCHIAUX=QEVHRUUCFGRFIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105055 SCANS=2621 50.76268 5144.0 56.049961 24169.0 67.018089 4877.0 67.05442 9309.0 68.04969 8958.0 70.065422 41114.0 71.049339 46712.0 75.04425 28739.0 79.045769 4782.0 79.054382 49976.0 79.556992 5738.0 80.049683 25334.0 81.033669 8366.0 81.069969 24704.0 82.065292 9791.0 85.028526 7475.0 91.054024 60245.0 93.070068 12963.0 94.065018 94842.0 97.06456 23173.0 102.054947 11512.0 105.069237 12849.0 106.064636 47998.0 108.044228 5667.0 108.056686 10336.0 108.081017 39142.0 109.064323 57073.0 111.043839 137749.0 111.080116 10139.0 112.075493 6511.0 113.023323 10942.0 113.0597 10871.0 115.054314 30839.0 116.06176 6197.0 117.069527 28506.0 118.06501 49408.0 119.085373 10920.0 120.080544 97219.0 121.064522 25267.0 122.036377 21751.0 123.080406 35126.0 124.05175 34708.0 126.090874 22886.0 128.046722 41440.0 129.069595 11441.0 130.064636 42610.0 131.072952 49462.0 131.08551 44287.0 132.080643 101583.0 135.043823 10157.0 135.080154 25459.0 136.075546 31961.0 137.059418 26335.0 139.075317 96705.0 141.018173 35173.0 142.065048 23211.0 143.049469 10781.0 143.072388 91365.0 144.080688 102853.0 145.064209 7527.0 145.087723 20422.0 146.059784 9765.0 147.068298 10880.0 147.079987 73603.0 148.075333 232287.0 149.059601 35426.0 150.091278 25767.0 152.046509 118735.0 154.062775 13038.0 156.041519 79718.0 156.080276 7645.0 157.088379 6685.0 158.059677 39287.0 159.067596 223997.0 159.079803 18814.0 160.075363 289617.0 161.059601 20877.0 161.083008 85505.0 161.096451 9475.0 162.090958 91633.0 163.0746 24973.0 163.09935 10287.0 164.071121 10342.0 164.107056 36193.0 166.086609 12324.0 167.070312 12992.0 169.085953 29006.0 172.07515 78999.0 173.083313 37765.0 174.091095 6381059.0 175.075089 62670.0 176.106964 102149.0 178.08548 67186.0 179.069641 23315.0 181.085678 23922.0 184.074646 9337.0 185.082047 41729.0 185.377121 5960.0 186.091034 141768.0 187.076141 6925.0 187.099014 40046.0 188.106583 272354.0 189.103134 11760.0 190.085464 89761.0 192.101532 686280.0 193.08638 22464.0 195.064865 8426490.0 197.081863 9998.0 198.091782 52633.0 199.099747 47154.0 200.106812 246466.0 201.099609 38634.0 204.101196 222619.0 206.116638 13882.0 207.100815 26844.0 210.090607 33678.0 210.11116 12831.0 211.098572 12823.0 212.107635 63126.0 213.101562 13438.0 214.107635 68934.0 215.117416 136606.0 216.102539 9559.0 222.111893 64238.0 224.106247 36871.0 224.127609 312126.0 225.075882 7049.0 226.121979 31736.0 227.117172 88346.0 228.125763 29913.0 229.133759 26809.0 235.097961 7936.0 236.12764 866265.0 237.113983 37976.0 238.122238 95724.0 238.145065 7467.0 242.115585 8594.0 242.139313 9551.0 247.099487 11072.0 248.10556 39768.0 249.113739 12100.0 250.122253 51208.0 251.116577 42339.0 252.131454 13506.0 253.133514 69139.0 254.139175 24233.0 255.112442 8822.0 260.107666 6558.0 261.114166 10794.0 262.121826 49351.0 263.127716 8598.0 264.10257 6948.0 264.137543 30083.0 265.132996 68535.0 266.142059 45343.0 267.113617 8588.0 267.150146 9796.0 273.116882 6173.0 274.122467 28944.0 275.128937 22573.0 276.103424 11268.0 276.136993 132215.0 277.143768 13673.0 279.149628 10680.0 281.165771 8214.0 286.117981 10459.0 288.137878 99893.0 289.110962 9264.0 289.145386 34048.0 290.115875 44264.0 291.149078 10554.0 294.146851 9412.0 301.10907 9128.0 302.118134 11327.0 304.132904 81228.0 305.164398 45997.0 306.109528 7003.0 306.175385 9494.0 308.126251 13453.0 308.163849 24012.0 310.144043 7850.0 316.130615 40644.0 321.132629 9110.0 322.142761 69899.0 333.15979 80576.0 334.142792 34270.0 336.158173 259251.0 337.191864 41337.0 347.173462 21968.0 348.158875 101839.0 350.161835 32573.0 353.127106 10203.0 354.170135 22889.0 363.173492 7146.0 365.184845 740297.0 366.177124 8640.0 368.146301 41585.0 368.192139 77410.0 380.183441 43087.0 381.183289 11724.0 382.185913 38822.0 395.190186 7616.0 397.21106 2529899.0 398.199921 7662.0 402.154449 35949.0 404.169342 8171.0 413.204742 36456.0 434.177856 56335.0 436.195374 134875.0 448.195099 674408.0 559.238953 7600.0 577.153198 9051.0 577.25238 208335.0 591.264465 10420.0 592.251831 29644.0 594.254517 51883.0 605.406738 23891.0 607.269409 7356.0 609.279053 20679288.0 613.197754 18890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105056 PEPMASS=653.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL357497 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 INCHIAUX=QEVHRUUCFGRFIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105056 SCANS=2622 72.404999 3007.0 73.950089 3943.0 82.394333 3067.0 93.034622 3189.0 109.02948 13299.0 123.008659 7204.0 136.205963 3857.0 137.024307 92944.0 153.019653 43323.0 153.055374 66580.0 155.035172 22131.0 181.014084 214620.0 182.022156 17589.0 196.037231 5983.0 197.044754 44107.0 211.06102 212026.0 316.122498 7549.0 380.175079 51986.0 395.197601 6065.0 544.82312 3934.0 577.219421 107491.0 592.243347 154008.0 592.347961 6712.0 607.267395 3099367.0 608.271545 16002.0 653.276062 17074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105057 PEPMASS=607.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL357497 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 INCHIAUX=QEVHRUUCFGRFIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105057 SCANS=2623 64.189949 3895.0 65.002937 7825.0 73.162064 3869.0 81.034378 18624.0 93.034378 17256.0 95.013588 17895.0 99.184967 4351.0 106.545792 3940.0 107.050217 5518.0 108.021713 6534.0 109.029579 66376.0 110.001083 8134.0 120.993057 28003.0 122.001068 4042.0 123.008751 43806.0 123.045197 9035.0 125.024437 9427.0 125.996117 15957.0 133.000748 4613.0 136.988098 7707.0 137.024445 375559.0 137.060593 17909.0 137.996078 21732.0 139.003769 25137.0 141.01973 14313.0 153.019409 156954.0 153.05574 293247.0 153.990662 8910.0 155.035065 83434.0 166.998505 26277.0 167.071075 8170.0 168.042786 5188.0 169.013596 14645.0 181.014435 476013.0 182.022385 62757.0 183.02977 5500.0 196.03746 49060.0 197.045746 165337.0 198.081055 13392.0 209.045135 5777.0 211.061447 792373.0 213.103882 16033.0 234.080872 4279.0 235.08725 5908.0 236.095749 19275.0 249.104782 14682.0 251.120117 17020.0 282.552063 3938.0 287.12027 5275.0 288.12912 4999.0 289.134644 5179.0 316.122528 26250.0 331.146881 15268.0 333.12085 5042.0 335.178589 6624.0 348.147339 30982.0 349.155304 9629.0 379.162933 5048.0 380.174652 191546.0 395.19928 20458.0 445.217987 4625.0 513.637939 4306.0 518.162231 4652.0 543.208069 13379.0 549.227539 8693.0 562.2005 17538.0 575.239014 27353.0 577.21991 299755.0 591.234863 17005.0 592.243958 1048602.0 607.267395 8304083.0 608.272156 21718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105058 PEPMASS=631.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL357497 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 INCHIAUX=QEVHRUUCFGRFIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105058 SCANS=2624 50.743599 3314.0 54.373508 3428.0 58.665138 3950.0 82.776413 2898.0 92.364403 3189.0 104.275833 3722.0 112.493011 3683.0 118.638992 3243.0 135.041412 6499.0 157.953796 3761.0 166.615936 3740.0 174.091156 7004.0 206.237595 4082.0 227.116882 14140.0 235.056152 3815.0 251.116714 7643.0 265.132446 5217.0 305.165131 7370.0 333.159088 66726.0 335.108978 39641.0 355.141113 24554.0 365.185211 167176.0 387.166962 121317.0 397.212494 32021.0 419.19339 75496.0 567.208252 75870.0 577.255615 8287.0 599.235352 605361.0 616.23645 5522.0 631.261353 3436412.0 649.274536 17698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105059 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(O)cc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105059 SCANS=2625 51.325001 3244.0 58.371571 3595.0 82.398293 3936.0 92.37484 3970.0 126.469353 3871.0 133.064651 8293.0 137.02301 58659.0 155.033569 18427.0 159.043686 25230.0 169.239868 4911.0 212.077423 4921.0 226.062103 800143.0 238.062027 6893.0 241.085831 18345.0 252.073944 5232.0 254.057022 840523.0 267.06427 13159.0 267.928467 5789.0 268.074738 5787.0 269.080414 21915338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105060 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(O)cc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105060 SCANS=2626 52.270329 2015.0 56.004589 2051.0 57.239712 1926.0 73.954323 2745.0 76.791924 2124.0 76.864052 2246.0 92.378273 2511.0 97.706047 2492.0 107.678337 2687.0 111.471184 2052.0 162.222946 2169.0 177.885147 2442.0 252.012314 4187.0 252.042999 187953.0 267.066528 460896.0 276.483215 2196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105061 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(O)cc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105061 SCANS=2627 67.835876 2414.0 69.041649 2423.0 71.296021 2230.0 74.201286 2133.0 137.279678 2255.0 144.219604 2727.0 148.822861 2716.0 291.062225 469474.0 291.156097 24075.0 291.191589 6748.0 309.07196 29093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105062 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(O)cc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105062 SCANS=2628 59.51107 2327.0 73.95787 2880.0 94.515793 2952.0 100.523567 2659.0 100.707123 2643.0 104.292053 3537.0 130.060669 2754.0 149.392517 2583.0 252.042847 50079.0 267.066498 514731.0 330.912994 3308.0 407.496521 3403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105063 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tomatidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105063 SCANS=2629 58.065529 7865.0 67.054489 22920.0 67.15847 4675.0 69.070053 27529.0 70.065437 394752.0 79.05407 17728.0 81.070084 64950.0 82.391953 4913.0 83.08535 6453.0 86.096497 5977.0 91.054382 10066.0 93.069893 48714.0 95.048927 5668.0 95.085579 62425.0 96.080856 50629.0 97.064369 7132.0 98.096138 7421.0 99.080338 20254.0 105.070068 51529.0 107.085327 131526.0 107.700577 4952.0 109.101196 77640.0 111.116959 5204.0 114.091217 279957.0 117.069344 10035.0 119.085251 50570.0 119.208557 5649.0 121.101151 107598.0 123.080139 8893.0 123.116577 32614.0 124.111977 274853.0 125.095642 6292.0 126.127563 470618.0 127.111847 39015.0 131.085373 37856.0 133.100952 90199.0 135.116714 133939.0 139.110748 5381.0 144.138 18568.0 145.100998 131755.0 147.116714 313261.0 149.132095 69059.0 151.11171 69758.0 151.14772 9145.0 159.116486 207627.0 161.132294 1558922.0 163.111206 110901.0 163.1465 17421.0 164.142899 19342.0 165.126694 20587.0 171.116348 23408.0 173.132401 120317.0 175.14798 33846.0 177.126953 7426.0 179.143539 5454.0 181.131485 4771.0 185.132507 37552.0 187.147263 42883.0 189.16246 17665.0 191.142929 6176.0 199.148697 65550.0 201.16243 16913.0 213.163284 55807.0 215.178177 59833.0 227.180023 36164.0 255.210129 1277095.0 273.220581 1314904.0 307.239777 6135.0 398.340912 2065043.0 399.32486 30925.0 416.351318 25915516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105064 PEPMASS=318.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[3-(2H-benzo[d]1,3-dioxolen-5-ylcarbonylamino)pyrazolyl]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1ccc(=NC(=O)c2ccc3c(c2)OCO3)[nH]1 INCHI=InChI=1S/C15H15N3O5/c1-2-21-14(19)8-18-6-5-13(17-18)16-15(20)10-3-4-11-12(7-10)23-9-22-11/h3-7H,2,8-9H2,1H3,(H,16,17,20) INCHIAUX=KCPSTMNKSYWYPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105064 SCANS=2630 50.47266 3505.0 51.317261 3299.0 55.329559 3217.0 65.038857 5341.0 66.749603 5975.0 72.548241 3813.0 78.611366 3612.0 81.045082 12599.0 82.406128 3806.0 93.033661 25677.0 95.012894 3530.0 95.049263 54622.0 97.039597 40755.0 101.696129 4117.0 103.011864 3293.0 104.301628 3470.0 111.043922 37919.0 122.03476 526301.0 123.043877 157769.0 135.044083 27250.0 143.044846 4620.0 148.040176 5364.0 149.023209 1536660.0 150.065826 5313.0 168.040146 249279.0 171.076141 8189.0 196.071411 259566.0 244.071259 490914.0 245.079865 5183.0 272.066132 1366929.0 290.07663 648154.0 300.09726 2447147.0 316.650604 4519.0 318.107788 9535693.0 319.578918 4487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105065 PEPMASS=340.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[3-(2H-benzo[d]1,3-dioxolen-5-ylcarbonylamino)pyrazolyl]acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1ccc(=NC(=O)c2ccc3c(c2)OCO3)[nH]1 INCHI=InChI=1S/C15H15N3O5/c1-2-21-14(19)8-18-6-5-13(17-18)16-15(20)10-3-4-11-12(7-10)23-9-22-11/h3-7H,2,8-9H2,1H3,(H,16,17,20) INCHIAUX=KCPSTMNKSYWYPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105065 SCANS=2631 55.804981 2851.0 59.361729 2745.0 60.32608 2669.0 65.139351 2834.0 73.961151 4050.0 92.154007 2851.0 104.298828 4490.0 148.17482 3446.0 165.054962 3888.0 167.233871 3130.0 266.054077 5378.0 267.662445 3346.0 276.043488 3203.0 308.89566 3334.0 312.058441 283868.0 338.475372 12984.0 340.089966 8002052.0 341.718719 11369.0 344.909119 3070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105066 PEPMASS=371.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(4-(2-thienyl)pyrimidin-2-ylthio)ethan -1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nccc(-c2cccs2)n1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14N2O3S2/c21-14(12-3-4-15-16(10-12)23-8-7-22-15)11-25-18-19-6-5-13(20-18)17-2-1-9-24-17/h1-6,9-10H,7-8,11H2 INCHIAUX=MZRUKYPBLUTZDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105066 SCANS=2632 55.16547 3284.0 78.790909 3462.0 82.407013 3208.0 87.011101 3001.0 87.107109 3145.0 92.38736 4287.0 97.010841 97124.0 98.006317 4644.0 149.029587 16001.0 149.05986 148403.0 153.05542 5794.0 163.039017 2824606.0 174.024017 5234.0 177.054871 44144.0 179.027283 4591.0 179.993652 5117.0 193.031845 16775.0 195.005127 22211.0 207.004578 1308781.0 220.659317 3669.0 234.999298 561400.0 248.048416 41164.0 268.26416 33323.0 297.013916 25505.0 299.403809 3773.0 329.039917 3186.0 353.040771 110980.0 369.209747 3597.0 371.051636 4723919.0 372.904083 5032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105067 PEPMASS=393.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(4-(2-thienyl)pyrimidin-2-ylthio)ethan -1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nccc(-c2cccs2)n1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14N2O3S2/c21-14(12-3-4-15-16(10-12)23-8-7-22-15)11-25-18-19-6-5-13(20-18)17-2-1-9-24-17/h1-6,9-10H,7-8,11H2 INCHIAUX=MZRUKYPBLUTZDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105067 SCANS=2633 82.40844 3535.0 104.296463 3511.0 108.606262 3384.0 136.219421 3183.0 149.023315 89497.0 150.026367 13992.0 154.830231 3405.0 215.608047 3416.0 270.028687 5089.0 313.027985 12657.0 372.016113 30110.0 372.517059 33611.0 373.009521 3836.0 384.957092 13184.0 391.019714 3795.0 393.033417 6935000.0 395.065186 4579.0 416.982239 14930.0 417.987976 4329.0 434.059631 34149.0 435.927124 3895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105068 PEPMASS=383.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-chlorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(Cl)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23ClN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=WRHWVCAYGJOCSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105068 SCANS=2634 56.049961 22550.0 58.065529 6540.0 60.72353 3058.0 68.049713 3209.0 70.065224 13677.0 71.060631 4800.0 82.398666 5302.0 83.060593 347141.0 84.068466 39376.0 85.076218 79059.0 97.076042 348064.0 98.083656 5271.0 98.999352 4367.0 99.091583 4462.0 102.402397 2917.0 104.2883 3272.0 104.390671 3612.0 106.488777 2732.0 125.015213 1536820.0 144.371582 3039.0 145.064789 51686.0 147.0802 5720.0 154.041351 15078.0 161.059372 14754.0 163.099136 62799.0 166.041138 7348.0 167.048508 5415.0 168.057297 268258.0 173.059631 13616.0 174.067642 13407.0 175.075211 21538.0 180.057816 19758.0 187.074905 5190.0 188.106827 7220.0 202.08461 15801.0 203.094238 35358.0 207.06781 16734.0 208.076263 11850.0 209.083862 53471.0 210.091141 20577.0 214.086151 24313.0 215.093719 18008.0 216.1017 327566.0 220.647644 5345.0 228.101685 6595.0 229.133469 6481.0 257.099121 4687.0 257.127991 77560.0 258.136047 219309.0 269.072357 5873.0 297.067596 3883.0 340.111145 3984.0 381.215088 5170.0 383.151398 5769803.0 385.10321 5202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105069 PEPMASS=405.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-chlorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(Cl)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23ClN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=WRHWVCAYGJOCSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105069 SCANS=2635 73.947777 2550.0 82.031517 2228.0 82.391937 2609.0 96.693466 2332.0 107.919022 2498.0 111.322578 2425.0 158.108139 2846.0 182.203506 2993.0 288.11261 2490.0 405.133636 605495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105070 PEPMASS=372.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(1E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=Cc2ccc(OCC(=N)O)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H21NO6/c1-24-17-10-14(11-18(25-2)20(17)26-3)16(22)9-6-13-4-7-15(8-5-13)27-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+ INCHIAUX=WWRHWXVJUGUCBC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105070 SCANS=2636 53.456841 53107.0 58.029228 851143.0 59.037121 699144.0 67.590149 59729.0 77.038857 617912.0 82.400497 83849.0 90.266609 64822.0 91.054329 74595.0 93.457497 74270.0 101.039093 82831.0 103.054337 1442217.0 104.289017 84733.0 105.033432 676895.0 107.049187 105960.0 119.049103 1055355.0 129.033737 333155.0 131.04924 7099540.0 133.02858 296945.0 133.064774 115829.0 133.987823 59639.0 145.028488 95933.0 146.036331 3802204.0 146.059784 423142.0 147.044098 32582792.0 149.05957 67574.0 151.075378 260699.0 152.046249 90579.0 157.039612 1513321.0 159.044144 93960192.0 161.060089 112190.0 164.070526 331906.0 168.079285 144137.0 176.070374 770734.0 177.05455 1407916.0 186.054657 137532.0 187.039047 2541528.0 190.062302 275218.0 195.065201 2864859.0 204.065598 75798592.0 221.080338 1089548.0 235.074539 93923.0 267.10083 135147.0 271.165527 64145.0 281.083191 125330.0 283.096527 1788098.0 284.104431 296400.0 295.095337 144734.0 296.102722 119100.0 297.109619 290419.0 299.091614 101902.0 299.126221 107602.0 309.110352 338219.0 313.104797 268527.0 314.113007 142364.0 315.122131 1048856.0 327.12265 386893.0 340.117188 365370.0 341.125488 4262972.0 344.150208 673004.0 354.133331 562687.0 355.113678 85588.0 357.1203 537871.0 372.143646 185020096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105071 PEPMASS=394.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(1E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=Cc2ccc(OCC(=N)O)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H21NO6/c1-24-17-10-14(11-18(25-2)20(17)26-3)16(22)9-6-13-4-7-15(8-5-13)27-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+ INCHIAUX=WWRHWXVJUGUCBC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105071 SCANS=2637 58.409328 12205.0 67.058487 14641.0 104.287773 17331.0 123.560532 13485.0 134.544861 13950.0 298.441467 16566.0 348.080078 19929.0 356.05304 17424.0 360.088165 18155.0 371.079071 85096.0 378.095795 24652.0 379.101776 179274.0 389.090546 63525.0 392.111328 74468.0 394.125702 60764256.0 396.155426 80640.0 412.131042 29447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105072 PEPMASS=416.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(1E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=Cc2ccc(OCC(=N)O)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H21NO6/c1-24-17-10-14(11-18(25-2)20(17)26-3)16(22)9-6-13-4-7-15(8-5-13)27-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+ INCHIAUX=WWRHWXVJUGUCBC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105072 SCANS=2638 73.963608 2344.0 79.846802 2246.0 130.079132 2588.0 131.536179 2560.0 136.223709 2573.0 178.394028 2678.0 263.395233 2492.0 359.771881 2697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105073 PEPMASS=406.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(1E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy}acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=Cc2ccc(OCC(=N)O)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H21NO6/c1-24-17-10-14(11-18(25-2)20(17)26-3)16(22)9-6-13-4-7-15(8-5-13)27-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+ INCHIAUX=WWRHWXVJUGUCBC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105073 SCANS=2639 70.913597 2376.0 107.000816 2503.0 127.006577 2349.0 147.61203 2604.0 177.440704 2077.0 268.504974 2567.0 350.24292 2578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105074 PEPMASS=448.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridylmeth yl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN3O3/c1-16-21(14-24(30)28-15-19-5-3-4-12-27-19)22-13-20(32-2)10-11-23(22)29(16)25(31)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3,(H,28,30) INCHIAUX=JFIQYBLHMJTKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105074 SCANS=2640 51.023399 7749.0 60.899269 3405.0 61.28899 3322.0 75.341438 3673.0 86.999603 23333.0 91.668167 3595.0 92.403084 4459.0 94.065224 7442.0 99.580994 3466.0 103.505798 3679.0 109.07592 468376.0 110.059799 77372.0 129.009399 4577.0 131.060242 112170.0 138.994415 2949414.0 151.086105 18991.0 159.068115 6636.0 174.091156 2776508.0 199.0858 19078.0 229.052841 14333.0 235.099701 3836.0 247.062042 83746.0 270.067413 27999.0 281.059448 3629.0 292.143768 608814.0 297.054108 19635.0 312.077698 567877.0 337.073456 29189.0 338.081268 81103.0 340.072662 196444.0 406.131836 18803.0 430.130432 289029.0 448.141296 4657950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105075 PEPMASS=470.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridylmeth yl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN3O3/c1-16-21(14-24(30)28-15-19-5-3-4-12-27-19)22-13-20(32-2)10-11-23(22)29(16)25(31)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3,(H,28,30) INCHIAUX=JFIQYBLHMJTKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105075 SCANS=2641 57.67704 3289.0 64.423019 3389.0 101.349876 4015.0 118.285271 3287.0 131.057755 52016.0 136.24939 3970.0 149.102005 3338.0 165.486191 3602.0 194.516251 3788.0 265.199097 3848.0 362.056244 7476.0 455.101807 6641.0 467.494049 4278.0 470.123291 11508485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105076 PEPMASS=492.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridylmeth yl)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN3O3/c1-16-21(14-24(30)28-15-19-5-3-4-12-27-19)22-13-20(32-2)10-11-23(22)29(16)25(31)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3,(H,28,30) INCHIAUX=JFIQYBLHMJTKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105076 SCANS=2642 52.170479 2718.0 81.961014 2416.0 118.68399 2983.0 134.534668 2644.0 154.99054 51130.0 208.491379 9973.0 208.512085 3067.0 293.116028 10767.0 297.054199 3208.0 308.104004 2866.0 308.140839 62898.0 446.128601 25962.0 492.134033 11527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105077 PEPMASS=482.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridylmeth yl)acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN3O3/c1-16-21(14-24(30)28-15-19-5-3-4-12-27-19)22-13-20(32-2)10-11-23(22)29(16)25(31)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3,(H,28,30) INCHIAUX=JFIQYBLHMJTKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105077 SCANS=2643 53.979591 2158.0 61.54538 2310.0 84.362427 2674.0 92.405144 2328.0 92.411781 2751.0 92.418221 2322.0 113.194458 2132.0 121.759697 2427.0 130.298508 2487.0 156.987274 5509.0 162.561081 2633.0 209.925995 4828.0 276.674469 2498.0 308.32016 2705.0 410.690735 2488.0 419.063416 2534.0 428.265747 3429.0 482.110687 19520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105078 PEPMASS=377.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyl-11-(4-methoxyphenyl)-3-methyl-1-oxo-2,3,4-trihydro-5H,11H-benzo[b]be nzo[2,1-f]1,4-diazepine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3=C(CC(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 INCHI=InChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-11,14,23-24H,12-13H2,1-3H3 INCHIAUX=JIMRNSVFPBQRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105078 SCANS=2644 55.152828 3806.0 56.347252 3485.0 58.04443 3698.0 60.529221 4296.0 60.924259 3774.0 62.218979 4294.0 69.033867 26504.0 92.366447 3661.0 121.064651 53039.0 127.023392 3953.0 133.075836 116719.0 138.239212 4670.0 159.055038 8760.0 159.078888 5454.0 159.092239 59941.0 161.095779 125137.0 173.107437 27970.0 175.086273 7668.0 182.44519 4167.0 185.069138 4727.0 199.123581 35847.0 201.101974 467829.0 203.10614 43051.0 209.013809 5631.0 209.107758 33240.0 225.101776 6356.0 226.110092 9146.0 227.117538 5281118.0 236.094055 210939.0 243.110672 5510.0 251.117401 2990017.0 267.148468 6028.0 269.127869 5484500.0 291.147766 16151.0 293.164307 23991.0 295.027435 26169.0 313.037018 107510.0 317.164001 162395.0 318.151855 15038.0 322.043854 8411.0 331.047821 308132.0 335.174469 786530.0 336.052917 19359.0 349.059418 42577.0 354.065979 45772.0 359.171356 29924.0 377.185242 5957067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105079 PEPMASS=375.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-acetyl-11-(4-methoxyphenyl)-3-methyl-1-oxo-2,3,4-trihydro-5H,11H-benzo[b]be nzo[2,1-f]1,4-diazepine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3=C(CC(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 INCHI=InChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-11,14,23-24H,12-13H2,1-3H3 INCHIAUX=JIMRNSVFPBQRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105079 SCANS=2645 57.034111 7052.0 58.029369 53100.0 59.013199 31971.0 69.589897 4131.0 82.394722 6573.0 83.050034 24477.0 92.050346 70902.0 93.0345 36316.0 102.957283 6239.0 104.283768 5380.0 105.205879 4920.0 106.041512 6319.0 106.053917 17562.0 107.061462 180089.0 108.021446 6333.0 109.065567 6803.0 115.142662 4164.0 117.045891 316881.0 117.233269 4105.0 119.050873 5544.0 120.574989 5108.0 122.060982 54222.0 130.053467 22666.0 131.061539 1005183.0 132.03302 5556.0 132.058136 10406.0 133.040955 71720.0 133.562607 4544.0 134.037674 7839.0 134.061356 35269.0 143.061615 27525.0 145.029846 50963.0 145.040817 840845.0 147.081787 39046.0 148.052948 130808.0 148.064468 21928.0 149.072144 204117.0 157.077179 282948.0 158.074112 7570.0 159.044998 36554.0 160.052689 35284.0 162.043991 47153.0 163.051437 308463.0 163.0755 81744.0 164.047836 5975.0 169.041031 6701.0 170.0849 5867.0 171.045135 8874.0 171.092361 95524.0 173.072388 36356.0 174.069901 4921.0 175.076401 353119.0 181.076447 22286.0 185.057816 9804.0 185.072433 35654.0 185.107437 4797.0 186.068649 111380.0 197.072205 50937.0 198.073746 7785.0 198.092834 143595.0 199.088089 110928.0 199.109955 8963.0 200.084183 10089.0 201.092102 82636.0 203.112091 4736.0 208.076324 9958.0 208.417252 20474.0 211.088516 93463.0 212.083252 325493.0 219.066406 6438.0 221.072617 6255.0 225.104431 79646.0 226.088043 105336.0 226.171158 4943.0 227.107773 473774.0 235.088791 18214.0 236.095367 19265.0 237.103104 39180.0 239.119781 18300.0 240.103531 17954.0 248.105438 6167.0 249.102875 125600.0 251.118317 45398.0 254.106506 7035.0 258.079987 10217.0 263.120361 8724.0 265.13501 9276.0 267.112305 6708.0 273.101196 6246.0 275.083801 17406.0 275.119354 10071.0 285.102386 42822.0 290.067871 5585.0 291.113739 19628.0 291.150238 77913.0 299.118591 23456.0 300.126648 29396.0 302.117889 30943.0 303.114136 7588.0 315.150787 201876.0 316.133118 10419.0 317.091736 9050.0 317.129608 85814.0 318.136932 176043.0 327.114471 77825.0 331.145447 145073.0 332.116089 22035.0 332.1539 20967.0 333.160919 1797411.0 341.129425 46586.0 342.136169 53428.0 343.143494 5080.0 345.124207 60794.0 357.160675 137990.0 359.140442 259897.0 360.148346 29634.0 373.301514 7200.0 375.171631 18513434.0 377.052612 6200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105080 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyl-11-(4-methoxyphenyl)-3-methyl-1-oxo-2,3,4-trihydro-5H,11H-benzo[b]be nzo[2,1-f]1,4-diazepine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3=C(CC(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 INCHI=InChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-11,14,23-24H,12-13H2,1-3H3 INCHIAUX=JIMRNSVFPBQRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105080 SCANS=2646 61.003441 3262.0 73.810371 3157.0 86.764793 3222.0 92.363487 4452.0 204.299484 3477.0 341.488922 4099.0 384.144623 13809.0 397.105774 5488.0 399.167358 11347022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105081 PEPMASS=411.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-acetyl-11-(4-methoxyphenyl)-3-methyl-1-oxo-2,3,4-trihydro-5H,11H-benzo[b]be nzo[2,1-f]1,4-diazepine CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3=C(CC(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 INCHI=InChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-11,14,23-24H,12-13H2,1-3H3 INCHIAUX=JIMRNSVFPBQRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105081 SCANS=2647 71.032028 2283.0 82.395309 3031.0 92.374046 3032.0 104.281464 2716.0 118.648209 3378.0 135.271774 2604.0 145.040939 5750.0 185.388519 2596.0 206.897873 4529.0 218.183502 2234.0 236.180664 2172.0 333.160736 13077.0 375.171509 216839.0 410.97934 3610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105082 PEPMASS=216.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105082 SCANS=2648 51.0233 3942.0 53.036541 2887.0 53.039101 25564.0 59.016361 3174.0 72.161377 3211.0 77.396179 2883.0 81.033707 6100674.0 82.391197 4020.0 102.169342 3173.0 136.061569 115909.0 136.198807 4468.0 148.061584 1875765.0 162.077438 3264.0 163.962631 3820.0 166.071579 4477.0 167.464905 4184.0 171.066376 12528.0 173.069031 117874.0 184.588531 3335.0 188.092758 350412.0 195.416321 3631.0 198.077118 23515.0 216.087708 6414914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105083 PEPMASS=216.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105083 SCANS=2649 51.02346 4106.0 53.039211 13205.0 54.19978 3320.0 65.822662 3105.0 72.534859 3859.0 79.021584 7668.0 80.845497 15434.0 81.03376 8432846.0 81.222588 14789.0 104.276108 3521.0 135.06575 4018.0 136.061829 165412.0 148.061737 2559189.0 148.530014 3894.0 161.081741 4190.0 162.077484 5322.0 166.073257 4478.0 171.067215 7664.0 173.069412 158666.0 173.085495 5627.0 188.092926 473411.0 192.962769 13453.0 198.076935 26287.0 201.064301 4685.0 215.26976 13600.0 216.087936 8534276.0 216.911835 15208.0 235.916901 3774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105084 PEPMASS=216.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105084 SCANS=2650 52.469231 3549.0 53.039299 16809.0 54.089489 2775.0 57.037182 3177.0 76.951912 3660.0 79.021652 6378.0 80.844994 6688.0 81.033722 8332292.0 81.223183 8049.0 98.0522 3370.0 117.323448 3435.0 135.066101 4740.0 136.061707 159533.0 136.072906 6658.0 148.061661 2426606.0 166.072235 6072.0 171.066284 17194.0 173.069397 165209.0 173.08551 8413.0 185.953308 3223.0 188.09288 497268.0 188.828445 3954.0 192.961884 7147.0 194.282455 3963.0 198.077301 30335.0 215.267441 6550.0 216.08783 8446182.0 216.912964 6753.0 222.504669 4053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105085 PEPMASS=214.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105085 SCANS=2651 52.98494 2462.0 53.902039 2144.0 54.94046 2211.0 61.591221 2298.0 70.71244 2442.0 73.976517 2730.0 92.025368 4436.0 92.397057 2703.0 107.035896 3679.0 117.020447 9836.0 132.032028 4097.0 133.039215 608014.0 134.047043 569233.0 146.046509 4160.0 158.048035 17163.0 160.026047 3694.0 160.06308 9991.0 169.052567 4802.0 170.046753 50778.0 172.062378 3878.0 173.034531 11329.0 186.078262 45994.0 187.062439 22039.0 196.062546 219643.0 199.049133 4940.0 214.073151 1608287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105086 PEPMASS=214.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105086 SCANS=2652 50.61232 2361.0 55.163391 2204.0 59.124481 2207.0 61.243118 2337.0 64.43586 2555.0 69.033989 2719.0 73.957138 2857.0 92.025269 4870.0 92.384689 2977.0 101.596184 2332.0 103.9739 3079.0 104.295181 2627.0 107.036362 5584.0 117.021049 16685.0 118.664772 2625.0 132.031815 10146.0 133.039383 1005450.0 134.047226 903799.0 134.056381 12858.0 142.041077 4907.0 144.030655 3132.0 146.047226 10534.0 158.046875 20113.0 160.026306 5459.0 160.062256 10594.0 165.402283 2656.0 169.052002 4960.0 170.047348 90814.0 172.063034 5625.0 173.034149 15815.0 181.897308 5894.0 186.078247 82743.0 187.062042 25065.0 196.062729 352996.0 199.048431 3503.0 209.538452 5956.0 212.057831 3236.0 214.073456 2870789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105087 PEPMASS=214.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105087 SCANS=2653 50.79694 2276.0 69.034073 3157.0 77.145561 2462.0 92.025337 3624.0 103.920982 3377.0 107.036507 3227.0 107.731987 2564.0 117.020538 17775.0 123.821297 2638.0 132.031387 3459.0 133.039505 721828.0 134.047333 654252.0 146.047546 6074.0 158.047699 18695.0 160.02597 4052.0 160.062881 5365.0 169.052155 5747.0 170.047638 66653.0 170.805756 2726.0 172.063705 4674.0 173.034271 5530.0 181.897507 3265.0 186.078812 54732.0 187.062149 22869.0 196.063202 254659.0 199.050171 4543.0 208.304337 5385.0 208.326172 5726.0 214.073837 1958943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105088 PEPMASS=238.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105088 SCANS=2654 66.029533 2057.0 79.02153 3445.0 82.391853 3806.0 100.058128 2121.0 102.705994 2077.0 104.276321 2290.0 111.734818 2017.0 131.372223 2178.0 153.492416 2413.0 170.043274 13323.0 174.984711 3050.0 185.379807 2586.0 190.946518 4685.0 192.961868 18114.0 193.969925 9336.0 196.951828 2803.0 206.502487 2701.0 213.922729 2749.0 214.922531 19515.0 215.01651 2709.0 215.056946 2298.0 221.940399 2226.0 237.960205 13754.0 237.983749 15593.0 238.069794 1229560.0 256.08078 3743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105089 PEPMASS=238.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105089 SCANS=2655 51.219769 2039.0 69.859558 1897.0 90.843224 2081.0 92.373062 2396.0 104.281326 2657.0 129.882706 2491.0 170.042847 4065.0 184.911255 3289.0 213.921906 4488.0 214.922073 21161.0 237.90863 2507.0 238.069565 588779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105090 PEPMASS=238.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105090 SCANS=2656 55.93491 2241.0 73.949806 2558.0 79.021637 4386.0 86.093651 2457.0 92.856842 2594.0 102.637657 2187.0 104.276749 3066.0 118.649139 2304.0 125.726761 2035.0 133.30191 2381.0 136.197845 1922.0 157.965149 2640.0 169.956177 2481.0 170.043777 4652.0 190.946808 3853.0 192.961624 13807.0 193.969788 10380.0 196.954025 2421.0 211.593979 2969.0 214.922256 12955.0 214.96225 2368.0 215.016586 2728.0 216.530304 2332.0 224.951599 2299.0 236.590515 2093.0 237.258255 2529.0 237.909058 3418.0 237.959076 15476.0 237.984543 15897.0 238.069611 523976.0 389.834595 2332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105091 PEPMASS=250.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105091 SCANS=2657 58.092899 1893.0 58.950081 2042.0 63.7444 1857.0 64.037148 2078.0 66.75827 2089.0 81.83107 2127.0 92.397812 2969.0 104.310013 2948.0 112.985901 3368.0 133.039825 12605.0 134.047516 11268.0 153.9048 2180.0 196.063583 4903.0 201.13884 2125.0 214.073288 362081.0 329.584381 2097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105092 PEPMASS=250.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105092 SCANS=2658 67.769447 1867.0 74.497467 2567.0 79.966629 1830.0 80.10955 2096.0 82.408836 2448.0 85.735573 2164.0 91.125938 1879.0 92.39003 3453.0 105.134117 2154.0 112.98558 18138.0 113.989052 15392.0 133.038757 2884.0 134.047409 4114.0 148.064133 2225.0 196.063339 3237.0 210.324814 4474.0 214.073685 203115.0 222.341522 2202.0 300.199463 2460.0 470.77417 2565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105093 PEPMASS=250.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105093 SCANS=2659 51.05579 1982.0 53.834782 1856.0 64.01516 2594.0 92.386223 2572.0 112.985779 14675.0 113.989258 23450.0 114.192078 2266.0 133.039307 4186.0 134.047485 9039.0 155.978683 2797.0 175.721786 2505.0 196.541946 2103.0 213.329941 2208.0 214.073822 196039.0 250.144806 3394.0 259.449432 2151.0 281.014404 1986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105094 PEPMASS=262.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(2-methoxyphenyl)-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C1NCCC2(O)CCCCC12 INCHI=InChI=1S/C16H23NO2/c1-19-14-8-3-2-6-12(14)15-13-7-4-5-9-16(13,18)10-11-17-15/h2-3,6,8,13,15,17-18H,4-5,7,9-11H2,1H3 INCHIAUX=DWFHSNCUMBKUCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105094 SCANS=2660 60.958031 3763.0 63.231892 4041.0 67.054581 311253.0 69.070099 21008.0 69.343338 3559.0 73.946854 5836.0 81.070068 49937.0 83.085541 6898.0 84.959717 7136.0 91.054497 18843.0 92.365433 3568.0 93.070198 27279.0 104.27314 4628.0 107.049026 17379.0 107.085579 35680.0 109.064857 5148.0 109.101067 358578.0 111.080299 78588.0 111.116737 4505.0 118.640823 4966.0 119.085426 4565.0 121.064659 1120810.0 122.096207 7959.0 124.052254 4100.0 125.095711 5228.0 134.060364 22477.0 135.080093 18565.0 135.521713 4765.0 136.075562 382464.0 136.111679 44224.0 137.059616 125542.0 145.064651 4225.0 147.080215 99978.0 148.0755 231095.0 148.088943 7910.0 149.082642 4588.0 150.09201 4445.0 151.074249 5628.0 159.080414 121565.0 162.090714 18037.0 171.081024 5347.0 173.095749 75631.0 187.11232 9009.0 201.127258 136949.0 215.142715 477692.0 216.137054 35357.0 219.137619 174454.0 227.142853 44662.0 228.138245 7479.0 229.14537 16625.0 233.152039 7017.0 243.185898 4370.0 244.169144 11077323.0 245.158173 7515.0 261.084076 4318.0 262.179657 8568887.0 263.280487 4592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105095 PEPMASS=244.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(2-methoxyphenyl)-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C1NCCC2(O)CCCCC12 INCHI=InChI=1S/C16H23NO2/c1-19-14-8-3-2-6-12(14)15-13-7-4-5-9-16(13,18)10-11-17-15/h2-3,6,8,13,15,17-18H,4-5,7,9-11H2,1H3 INCHIAUX=DWFHSNCUMBKUCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105095 SCANS=2661 58.606449 2649.0 65.039101 3937.0 66.732048 3310.0 67.054604 422709.0 69.070229 15406.0 71.172028 2953.0 72.533333 2796.0 73.942917 3624.0 79.054237 6108.0 81.070068 65298.0 83.085838 4374.0 91.054367 4397.0 93.069878 15754.0 104.270927 3699.0 107.048981 14652.0 107.08548 26574.0 109.101089 393677.0 119.085747 3743.0 119.77272 3255.0 121.064667 572341.0 122.096786 5230.0 134.059906 11709.0 135.080002 17562.0 136.075592 343631.0 136.111954 26032.0 145.064819 4456.0 147.080475 78115.0 148.07547 185658.0 159.080215 80183.0 162.091309 12291.0 173.095795 39251.0 195.222672 3125.0 201.127106 79092.0 215.142868 264322.0 216.137756 20050.0 220.904663 4291.0 227.143219 29678.0 229.145721 14738.0 243.183945 10829.0 244.169144 7109082.0 245.162552 8499.0 264.039795 3275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105096 PEPMASS=376.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxyindol-3-yl)ethyl](5-methyl-2-phenyl(1,2,3-triazol-4-yl))carboxa mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(O)c3nn(-c4ccccc4)nc3C)c2c1 INCHI=InChI=1S/C21H21N5O2/c1-14-20(25-26(24-14)16-6-4-3-5-7-16)21(27)22-11-10-15-13-23-19-9-8-17(28-2)12-18(15)19/h3-9,12-13,23H,10-11H2,1-2H3,(H,22,27) INCHIAUX=XMONYYOQABPNPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105096 SCANS=2662 50.677422 2878.0 73.165489 2952.0 82.395126 4146.0 106.064636 4142.0 112.445839 3304.0 122.059547 5290.0 135.434982 3660.0 138.05452 4930.0 139.075043 14359.0 150.042068 5697.0 150.054916 113137.0 150.066467 3972.0 152.069992 8025.0 153.05513 6480.0 153.078232 3916.0 154.061432 4687.0 163.062759 76133.0 164.070435 8079.0 165.054581 21885.0 165.078461 15843.0 166.048386 30632.0 168.064392 6752.0 168.078339 84863.0 169.085922 3278.0 180.064697 40155.0 181.072464 180082.0 181.086685 59156.0 193.085831 7132.0 196.096634 9530735.0 196.80748 4601.0 300.122101 32735.0 313.907532 3404.0 322.641266 3450.0 360.144165 4232.0 361.146118 102263.0 376.175262 447143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105097 PEPMASS=398.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxyindol-3-yl)ethyl](5-methyl-2-phenyl(1,2,3-triazol-4-yl))carboxa mide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(O)c3nn(-c4ccccc4)nc3C)c2c1 INCHI=InChI=1S/C21H21N5O2/c1-14-20(25-26(24-14)16-6-4-3-5-7-16)21(27)22-11-10-15-13-23-19-9-8-17(28-2)12-18(15)19/h3-9,12-13,23H,10-11H2,1-2H3,(H,22,27) INCHIAUX=XMONYYOQABPNPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105097 SCANS=2663 58.23666 2714.0 60.528332 2702.0 71.056541 2882.0 75.702339 3112.0 80.399803 2903.0 81.621559 2841.0 82.387833 3698.0 98.386589 3007.0 118.644379 3370.0 131.026001 3136.0 142.959427 3041.0 147.236145 3008.0 188.031677 3517.0 198.545425 2876.0 198.568314 3321.0 203.067596 11820.0 218.078293 47341.0 368.109741 238530.0 383.13324 245500.0 398.156952 5074904.0 400.216736 4283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105098 PEPMASS=376.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)amino]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H25NO6/c1-23-16-7-6-13(10-17(16)24-2)15(22)8-9-21-14-11-18(25-3)20(27-5)19(12-14)26-4/h6-7,10-12,21H,8-9H2,1-5H3 INCHIAUX=XTMJWSISNMICJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105098 SCANS=2664 50.677422 2878.0 73.165489 2952.0 82.395126 4146.0 106.064636 4142.0 112.445839 3304.0 122.059547 5290.0 135.434982 3660.0 138.05452 4930.0 139.075043 14359.0 150.042068 5697.0 150.054916 113137.0 150.066467 3972.0 152.069992 8025.0 153.05513 6480.0 153.078232 3916.0 154.061432 4687.0 163.062759 76133.0 164.070435 8079.0 165.054581 21885.0 165.078461 15843.0 166.048386 30632.0 168.064392 6752.0 168.078339 84863.0 169.085922 3278.0 180.064697 40155.0 181.072464 180082.0 181.086685 59156.0 193.085831 7132.0 196.096634 9530735.0 196.80748 4601.0 300.122101 32735.0 313.907532 3404.0 322.641266 3450.0 360.144165 4232.0 361.146118 102263.0 376.175262 447143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105099 PEPMASS=398.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)amino]propan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H25NO6/c1-23-16-7-6-13(10-17(16)24-2)15(22)8-9-21-14-11-18(25-3)20(27-5)19(12-14)26-4/h6-7,10-12,21H,8-9H2,1-5H3 INCHIAUX=XTMJWSISNMICJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105099 SCANS=2665 58.23666 2714.0 60.528332 2702.0 71.056541 2882.0 75.702339 3112.0 80.399803 2903.0 81.621559 2841.0 82.387833 3698.0 98.386589 3007.0 118.644379 3370.0 131.026001 3136.0 142.959427 3041.0 147.236145 3008.0 188.031677 3517.0 198.545425 2876.0 198.568314 3321.0 203.067596 11820.0 218.078293 47341.0 368.109741 238530.0 383.13324 245500.0 398.156952 5074904.0 400.216736 4283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105100 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vinburnine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 INCHIAUX=WYJAPUKIYAZSEM-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105100 SCANS=2666 56.05003 25752.0 58.06554 24227.0 68.049889 9734.0 70.065437 648509.0 72.081123 20402.0 72.814552 5216.0 82.065269 23465.0 83.049232 6786.0 83.073067 84656.0 84.080917 721300.0 95.085709 10758.0 96.080757 10033.0 98.096237 39448.0 105.070221 4494.0 107.085426 20120.0 108.080994 9266.0 110.05883 5289.0 110.09623 6893.0 110.590042 4584.0 119.085587 9739.0 121.101562 5059.0 122.060226 19465.0 122.096031 46935.0 123.079803 6897.0 124.075569 119807.0 130.065186 8478.0 132.080276 76028.0 133.064468 34591.0 135.080353 9536.0 136.112122 8964.0 138.09108 35071.0 144.080673 323150.0 146.0961 34444.0 147.079742 8029.0 150.091049 158807.0 152.106812 317120.0 156.07962 7804.0 158.059723 9248.0 158.096771 36027.0 164.107254 23731.0 167.073517 9846.0 168.080505 20431.0 170.060699 11078.0 170.096085 8566.0 171.091797 6053.0 172.075134 9309.0 172.111115 40302.0 180.081955 19271.0 181.088837 9667.0 182.097565 10996.0 184.076797 48844.0 184.111923 33181.0 194.096024 8227.0 196.074615 75673.0 196.110718 10229.0 197.082733 126686.0 198.09285 36283.0 198.128464 38148.0 208.112366 36714.0 209.083755 7504.0 210.090546 54369.0 210.126755 48285.0 211.099091 10759.0 212.105865 81712.0 212.361923 5232.0 222.091446 15416.0 222.128387 67782.0 223.10083 49957.0 224.106583 92316.0 224.131363 104041.0 225.114349 119375.0 225.136383 6257.0 226.122192 619597.0 228.139603 9656.0 235.098572 40127.0 236.106842 23866.0 236.143234 132976.0 236.166763 7607.0 237.115021 97188.0 237.136856 6582.0 238.122162 2003963.0 238.156342 79502.0 240.138382 21804.0 246.127762 9086.0 248.140411 9446.0 249.114395 107705.0 250.123413 21680.0 250.158875 48476.0 252.137512 547580.0 253.169266 854059.0 263.128235 8227.0 264.137604 552333.0 266.153717 1761516.0 267.186279 17681.0 268.167358 9167.0 277.170593 23976.0 278.153259 267608.0 280.155457 6582.0 293.861572 11386.0 294.172699 8798.0 295.179779 34309836.0 296.507294 19141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105101 PEPMASS=212.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-(phenylmethylthio)propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 INCHIAUX=GHBAYRBVXCRIHT-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105101 SCANS=2667 65.039062 10746.0 65.587112 2475.0 83.379059 2786.0 84.752968 2651.0 85.140312 2318.0 90.047287 3117.0 91.054459 5075518.0 92.394699 3034.0 114.05191 3009.0 118.676933 3223.0 129.935028 2627.0 166.068985 17285.0 170.914581 5385.0 188.925232 31474.0 195.047516 440782.0 197.814316 2712.0 211.941498 3209.0 212.073929 69942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105102 PEPMASS=210.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-(phenylmethylthio)propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 INCHIAUX=GHBAYRBVXCRIHT-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105102 SCANS=2668 53.271938 2059.0 71.107262 2103.0 87.92514 37395.0 90.927818 2289.0 103.920174 4983.0 104.33271 2303.0 105.935631 3172.0 107.931343 4947.0 108.939178 3595.0 118.709473 2424.0 119.915581 3641.0 120.939003 8699.0 123.027344 1452745.0 123.946449 16843.0 125.941803 25967.0 149.236023 2431.0 159.859848 8836.0 164.929092 5564.0 165.843781 4862.0 189.594849 2218.0 209.952591 1909.0 210.059311 35797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105103 PEPMASS=421.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-(phenylmethylthio)propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 INCHIAUX=GHBAYRBVXCRIHT-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105103 SCANS=2669 65.330177 2821.0 66.507561 2365.0 66.778793 2824.0 73.385612 2381.0 92.425987 3590.0 106.403488 2559.0 123.027458 98792.0 185.496231 2581.0 210.059662 111356.0 352.850342 2563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105104 PEPMASS=234.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-(phenylmethylthio)propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 INCHIAUX=GHBAYRBVXCRIHT-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105104 SCANS=2670 55.167709 2627.0 68.135948 2192.0 76.655144 2334.0 82.411957 2482.0 91.054489 3073.0 92.393044 2865.0 104.128891 2165.0 107.16938 2152.0 142.226151 2190.0 164.402908 2063.0 189.034286 12739.0 210.950623 4412.0 217.029449 51491.0 234.055634 59390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105105 PEPMASS=322.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-purin-6-ylthio-N-(1,1,3,3-tetramethylbutyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)CC(C)(C)N=C(O)CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C15H23N5OS/c1-14(2,3)7-15(4,5)20-10(21)6-22-13-11-12(17-8-16-11)18-9-19-13/h8-9H,6-7H2,1-5H3,(H,20,21)(H,16,17,18,19) INCHIAUX=WXAZNUAUMPKEOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105105 SCANS=2671 57.07032 7547158.0 60.131248 44571.0 74.282112 52635.0 80.188004 48686.0 86.583252 59680.0 105.9963 55199.0 114.680992 52664.0 119.034309 367748.0 130.15863 552042.0 134.0578 84499.0 152.016739 56430.0 153.022812 313194.0 165.022675 20230374.0 167.038193 4180974.0 192.033615 230116.0 193.017548 168302000.0 209.686188 64936.0 210.044037 58449808.0 210.374313 69528.0 211.874954 71203.0 222.972778 60828.0 322.168762 73722424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105106 PEPMASS=320.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-purin-6-ylthio-N-(1,1,3,3-tetramethylbutyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)CC(C)(C)N=C(O)CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C15H23N5OS/c1-14(2,3)7-15(4,5)20-10(21)6-22-13-11-12(17-8-16-11)18-9-19-13/h8-9H,6-7H2,1-5H3,(H,20,21)(H,16,17,18,19) INCHIAUX=WXAZNUAUMPKEOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105106 SCANS=2672 63.830151 2475.0 66.754013 2250.0 104.300362 2389.0 117.020447 4737.0 119.036148 9563.0 135.030609 3355.0 150.000595 16864.0 151.008255 71043.0 163.008835 15042.0 165.024017 42726.0 191.003113 385998.0 217.867996 2642.0 320.154938 1497821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105107 PEPMASS=344.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-purin-6-ylthio-N-(1,1,3,3-tetramethylbutyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)CC(C)(C)N=C(O)CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C15H23N5OS/c1-14(2,3)7-15(4,5)20-10(21)6-22-13-11-12(17-8-16-11)18-9-19-13/h8-9H,6-7H2,1-5H3,(H,20,21)(H,16,17,18,19) INCHIAUX=WXAZNUAUMPKEOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105107 SCANS=2673 60.102749 5644.0 60.541821 5512.0 61.11507 4872.0 84.143707 5427.0 91.011002 6247.0 92.381271 7208.0 143.032608 31198.0 154.666855 5704.0 164.275436 5491.0 173.998291 10065.0 175.005875 8651.0 187.004532 31982.0 189.020676 43286.0 214.999115 92514.0 232.026047 243238.0 342.498169 8266.0 344.150787 24302208.0 345.811737 8246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105108 PEPMASS=641.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-purin-6-ylthio-N-(1,1,3,3-tetramethylbutyl)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)CC(C)(C)N=C(O)CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C15H23N5OS/c1-14(2,3)7-15(4,5)20-10(21)6-22-13-11-12(17-8-16-11)18-9-19-13/h8-9H,6-7H2,1-5H3,(H,20,21)(H,16,17,18,19) INCHIAUX=WXAZNUAUMPKEOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105108 SCANS=2674 50.721809 2746.0 104.310463 2924.0 106.662292 2794.0 130.878021 3120.0 133.361786 3023.0 143.315262 2820.0 191.003525 103678.0 234.672287 2728.0 246.172119 4668.0 320.15509 490351.0 437.080231 3705.0 604.820251 3000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105109 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=YCGXYGWBHFKQHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105109 SCANS=2675 55.01833 4904.0 63.770809 22179.0 65.039253 6536.0 66.725723 3706.0 81.033859 7449.0 84.959953 6816.0 91.054428 85863.0 109.028397 19897.0 110.749474 4436.0 114.787498 4444.0 115.053993 4568.0 119.049263 132733.0 121.028374 36842.0 133.028854 9242.0 137.023376 2111983.0 141.070267 6421.0 145.028534 28654.0 153.070618 36101.0 155.085693 21089.0 165.069763 79013.0 168.058411 6125.0 171.079605 9993.0 181.064423 21868.0 183.080139 8135.0 193.064178 6094.0 199.076233 52189.0 211.074326 9310.0 213.05217 7969.0 227.069916 77066.0 237.054733 17493.0 238.062286 9680.0 254.013962 51663.0 254.055176 33406.0 255.064987 40163632.0 256.127014 53266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105110 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=YCGXYGWBHFKQHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105110 SCANS=2676 66.755539 3647.0 69.034172 60156.0 70.516418 3089.0 71.448563 2940.0 73.98439 3284.0 79.018661 40516.0 84.573647 2929.0 93.034393 15398.0 95.013733 36152.0 96.653633 2919.0 97.029457 35401.0 104.300537 4281.0 107.006104 5062.0 107.013809 95489.0 108.021606 83977.0 116.928307 5569.0 117.0345 402683.0 118.670738 4921.0 119.050552 4597.0 123.008873 49978.0 125.024223 84889.0 133.029739 50748.0 135.008698 314935.0 136.230835 4296.0 145.030151 10424.0 147.008743 3840.0 153.070755 5637.0 160.01651 14646.0 161.024139 30439.0 165.071121 14256.0 167.050644 4565.0 169.065552 7601.0 177.019348 12406.0 180.057938 12783.0 181.065704 72063.0 183.046234 22917.0 197.060471 90321.0 201.272064 2929.0 207.045532 7376.0 208.053131 47084.0 209.06073 298971.0 211.0401 43632.0 216.923889 3948.0 223.038712 4185.0 224.047821 24622.0 225.055557 193817.0 234.933578 3812.0 235.039703 66753.0 251.036331 4623.0 251.999557 6088.0 252.04451 22520.0 253.050629 9171640.0 254.107941 5287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105111 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=YCGXYGWBHFKQHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105111 SCANS=2677 54.867882 2112.0 55.244362 1917.0 59.336269 1998.0 68.188782 2304.0 93.777763 2212.0 121.294952 2154.0 159.063919 3206.0 162.908249 2044.0 164.793152 1963.0 230.956192 5193.0 277.04718 463185.0 277.140747 40869.0 277.178314 19962.0 295.058319 17234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105112 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=YCGXYGWBHFKQHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105112 SCANS=2678 59.09306 2342.0 79.298141 2552.0 86.085243 2531.0 92.411346 3017.0 94.48996 3038.0 124.880798 2607.0 131.099854 2918.0 163.627182 2783.0 201.479416 2660.0 253.049957 18255.0 254.830917 2810.0 303.732697 2723.0 374.202271 2621.0 393.005707 3059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105113 PEPMASS=368.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C18H17N5O2S/c1-3-23-15-14(16(24)20-10-19-15)22-18(23)26-9-13-11(2)25-17(21-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,24) INCHIAUX=KCTXTEQUCQHTHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105113 SCANS=2679 66.734787 4027.0 69.03389 43234.0 84.972359 2976.0 104.049393 482865.0 104.271713 4586.0 105.033417 5556.0 118.639107 3287.0 149.339249 3383.0 153.435577 2912.0 156.551514 4120.0 169.01741 3393.0 172.075546 6702870.0 190.027725 3729.0 197.048935 204015.0 213.10199 19214.0 227.598511 3433.0 232.132553 7180.0 265.074127 4392.0 341.447662 3726.0 368.117035 2394947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105114 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C18H17N5O2S/c1-3-23-15-14(16(24)20-10-19-15)22-18(23)26-9-13-11(2)25-17(21-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,24) INCHIAUX=KCTXTEQUCQHTHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105114 SCANS=2680 58.28104 2656.0 69.200851 2777.0 73.944221 3248.0 82.389702 3102.0 82.998482 2883.0 104.049377 57325.0 104.272537 3428.0 172.075546 448713.0 184.616028 2758.0 217.015549 3328.0 218.023117 182554.0 219.03093 403331.0 261.320221 2866.0 387.106445 3244.0 390.098969 3591294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105115 PEPMASS=366.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C18H17N5O2S/c1-3-23-15-14(16(24)20-10-19-15)22-18(23)26-9-13-11(2)25-17(21-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,24) INCHIAUX=KCTXTEQUCQHTHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105115 SCANS=2681 59.65097 2197.0 59.76157 2324.0 60.543892 2242.0 104.295952 3183.0 118.663918 2642.0 128.542511 2493.0 163.062576 32013.0 164.404053 2277.0 174.955887 14129.0 179.003143 46422.0 194.026733 1186561.0 195.034576 199542.0 202.652756 2613.0 208.761963 2562.0 212.064423 3029.0 235.925552 3711.0 236.614731 3266.0 297.899872 15862.0 323.098419 2953.0 366.102783 439675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105116 PEPMASS=473.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-5-(3,4,5-trimethoxyphenyl)(1,2,4-triaz ol-3-ylthio)]-N,N-dimethylacetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=O)N(C)C)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC INCHI=InChI=1S/C22H24N4O6S/c1-25(2)19(27)11-33-22-24-23-21(13-8-17(28-3)20(30-5)18(9-13)29-4)26(22)14-6-7-15-16(10-14)32-12-31-15/h6-10H,11-12H2,1-5H3 INCHIAUX=GDPOIUMOSWQWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105116 SCANS=2682 58.06567 32799.0 61.578892 3302.0 78.635567 3931.0 79.054108 5041.0 86.060173 30363.0 90.037582 10065.0 92.364754 4656.0 104.271843 5437.0 105.069397 16502.0 118.031769 8785.0 118.041206 6198.0 122.036186 4893.0 131.04834 4729.0 133.064438 42568.0 135.044052 18352.0 135.079803 6846.0 149.057785 3797.0 150.067078 25258.0 152.046127 5725.0 157.953644 4626.0 161.035355 4723.0 161.058945 5062.0 162.043137 5305.0 162.067474 63431.0 163.038559 18913.0 163.051422 6651.0 165.000259 22272.0 165.0896 32463.0 178.063049 46648.0 188.057907 9367.0 189.065308 29307.0 193.007019 98924.0 193.070618 169279.0 193.085587 495958.0 194.081207 20365.0 195.06485 4615668.0 207.075577 7951.0 236.024673 22130.0 243.234558 4441.0 249.086349 1831704.0 295.008667 5848.0 298.062225 7853.0 299.073975 8005.0 310.082123 17001.0 314.103699 21634.0 324.040771 5984.0 325.052704 31709.0 326.075989 8884.0 328.066711 4702.0 338.063538 3839.0 339.064789 19543.0 340.037292 57300.0 341.048309 32055.0 341.112396 34010.0 342.053619 5463.0 353.045349 15767.0 354.05365 51771.0 356.037231 11019.0 356.068451 56431.0 356.123047 62591.0 366.05423 6546.0 367.060303 9723.0 370.048889 60691.0 371.05365 5079.0 372.062378 39818.0 372.111786 5592.0 382.048584 85998.0 384.061432 17494.0 386.079163 317654.0 387.085815 54057.0 388.095154 7032.0 394.047455 25047.0 398.040527 73329.0 400.096313 98261.0 412.05545 40336.0 427.105072 9199.0 428.089935 3904316.0 457.117126 6398.0 458.122375 18333.0 470.478699 7096.0 473.147888 11507194.0 475.837219 8295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105117 PEPMASS=495.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-5-(3,4,5-trimethoxyphenyl)(1,2,4-triaz ol-3-ylthio)]-N,N-dimethylacetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=O)N(C)C)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC INCHI=InChI=1S/C22H24N4O6S/c1-25(2)19(27)11-33-22-24-23-21(13-8-17(28-3)20(30-5)18(9-13)29-4)26(22)14-6-7-15-16(10-14)32-12-31-15/h6-10H,11-12H2,1-5H3 INCHIAUX=GDPOIUMOSWQWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105117 SCANS=2683 59.27142 3155.0 66.806122 3154.0 104.273888 3949.0 109.049606 5255.0 118.637306 4505.0 140.01387 188055.0 146.198257 3744.0 216.063324 24056.0 378.10437 128115.0 394.045715 46147.0 409.067017 37946.0 422.079987 14557.0 434.102936 6862.0 437.086121 7046.0 449.089386 37816.0 450.07431 27491.0 451.103821 4210.0 461.086487 18908.0 465.082581 16115.0 479.099152 37900.0 480.107452 21376.0 495.129974 8402227.0 513.140625 32054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105118 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-2-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2n1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105118 SCANS=2684 57.695641 365286.0 66.730026 436566.0 67.049721 390730.0 103.440231 363659.0 118.631508 606088.0 123.59713 443600.0 128.049606 10799329.0 146.060135 246772512.0 148.064972 533043.0 156.04422 1716442.0 174.055038 218519808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105119 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105119 SCANS=2685 53.77161 3918.0 56.04995 8453.0 65.53727 4101.0 70.065659 4376.0 92.373444 4931.0 94.065308 18334.0 104.281219 4452.0 107.085403 4808.0 108.080566 22889.0 117.070038 38504.0 118.064667 16465.0 118.6493 4707.0 130.064957 36154.0 132.080566 14276.0 134.095947 50471.0 143.072708 7182.0 144.080704 4561045.0 146.096237 15354.0 148.111542 4052.0 152.106812 21057.0 156.080673 4583.0 158.096298 68774.0 162.091568 36690.0 163.075012 7274.0 165.090363 5791.0 170.096542 8991.0 174.090652 6945.0 177.09053 6148.0 178.086014 8134.0 180.101761 150528.0 181.087143 3913.0 182.096619 5522.0 184.099014 4112.0 192.101639 276349.0 194.117371 493825.0 206.098068 4919.0 206.117508 63521.0 208.11264 8926.0 208.13382 4582.0 210.112549 28633.0 212.127869 1519953.0 224.127823 1152181.0 224.147675 15470.0 226.143509 5138.0 234.125183 4946.0 246.125732 5540.0 248.141953 22055.0 260.144104 30098.0 276.138275 7069.0 280.132477 6557.0 288.139557 7564.0 294.147522 18351.0 305.166046 33872.0 306.147186 22538.0 308.165009 55560.0 320.163727 24404.0 323.174347 73337.0 326.173553 16855.0 337.190369 255001.0 338.175812 35761.0 354.193024 6527.0 355.200989 18144554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105120 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105120 SCANS=2686 51.985741 4118.0 54.340549 2917.0 54.937222 3299.0 55.612301 3684.0 67.156151 3173.0 83.687233 3700.0 94.065353 7071.0 105.069603 3613.0 108.080788 15134.0 117.069908 19545.0 118.064987 6198.0 130.065063 15705.0 132.080322 5030.0 134.096451 26065.0 143.635529 3189.0 144.080765 2661966.0 146.096313 6371.0 152.105759 4506.0 158.096008 37736.0 162.091309 24061.0 163.075226 4544.0 174.090866 5148.0 177.090439 7202.0 180.101944 90495.0 192.101578 173381.0 194.117432 282139.0 201.678329 3326.0 206.116669 28024.0 208.112289 8004.0 210.112244 18760.0 212.12793 891971.0 221.120193 5237.0 224.127808 679412.0 248.142212 4424.0 260.143372 8511.0 276.137878 4161.0 288.139984 5815.0 294.148376 8274.0 295.180481 4505.0 305.164612 20844.0 306.149292 18440.0 308.165588 37079.0 320.164337 5762.0 323.17514 40803.0 324.158478 5146.0 326.173981 7910.0 337.190521 164026.0 338.175323 23300.0 353.478424 13742.0 354.193787 7824.0 355.200958 11051720.0 356.934479 13622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105121 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105121 SCANS=2687 82.405228 2319.0 104.292252 2874.0 112.77916 2589.0 128.143494 2186.0 136.227127 2083.0 194.940582 4216.0 197.215424 2353.0 200.54776 2261.0 262.92749 5265.0 277.391113 2407.0 293.16571 11799.0 303.15155 4947.0 321.161102 11999.0 330.918274 5558.0 353.187469 171529.0 399.834351 4260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105122 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105122 SCANS=2688 56.888882 2081.0 104.293808 3294.0 118.660568 2383.0 130.044083 2182.0 141.729324 2464.0 149.053268 2007.0 166.467651 2644.0 185.405365 2592.0 388.890564 3859.0 389.164093 10638.0 394.41925 2684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105123 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105123 SCANS=2689 64.062408 2340.0 78.736732 2336.0 92.37767 2677.0 99.944183 2368.0 100.007156 2192.0 113.944122 2958.0 128.634399 2568.0 209.265076 6923.0 228.014847 2424.0 238.588303 2936.0 293.165527 9577.0 303.152069 4133.0 321.159882 11952.0 340.753448 2475.0 353.186981 155007.0 399.833282 2982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105124 PEPMASS=377.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105124 SCANS=2690 50.51231 2331.0 66.735062 2661.0 101.322227 2403.0 104.273087 2974.0 118.643753 2811.0 127.134079 2425.0 377.182922 1306735.0 395.193909 4224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105125 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105125 SCANS=2691 56.988911 2092.0 64.487457 2229.0 82.410133 2674.0 90.046478 2236.0 92.285347 2097.0 92.391098 2450.0 99.777687 2004.0 104.300552 3495.0 118.671356 2806.0 135.648361 2181.0 163.337906 2596.0 174.956009 3330.0 184.951553 3940.0 209.114929 6596.0 240.725128 2201.0 320.884918 3670.0 388.889923 9132.0 389.166107 11805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105126 PEPMASS=377.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105126 SCANS=2692 62.978939 3182.0 67.590523 2347.0 73.950363 2640.0 79.770287 2203.0 86.011833 2315.0 92.375053 3989.0 136.205475 2936.0 160.223404 2499.0 165.92691 2483.0 188.131424 2383.0 220.628784 2902.0 353.879364 2852.0 356.462982 2564.0 377.183044 1120658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105127 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105127 SCANS=2693 51.47686 2661.0 59.234791 2475.0 69.234444 2439.0 71.63884 2391.0 73.964508 3076.0 74.821869 2406.0 75.209579 2457.0 92.390999 2899.0 118.669937 2885.0 140.800613 2448.0 142.066238 4050.0 148.956833 3947.0 157.991714 3157.0 169.077759 4037.0 185.108612 5185.0 194.528091 2335.0 216.922745 19633.0 216.943451 4157.0 220.820847 2653.0 238.700165 2774.0 265.134796 14821.0 275.155579 5635.0 277.171143 33521.0 284.907471 22794.0 293.16626 151131.0 303.150299 82817.0 321.161011 165666.0 325.507355 4046.0 335.175842 3917.0 353.187469 1969788.0 370.867584 3147.0 511.607269 3041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105128 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105128 SCANS=2694 58.46701 2531.0 71.485359 2907.0 114.211441 2383.0 147.766159 2554.0 169.077057 3772.0 185.10788 3350.0 216.921158 3264.0 265.135712 10755.0 275.154327 5313.0 277.170654 17518.0 284.909149 5140.0 293.166077 72990.0 303.150146 44490.0 321.160614 91731.0 353.187134 1030537.0 564.171997 2470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105129 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4'-Hydroxy-2',4,6'-trimethoxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2c(OC)cc(O)cc2OC)cc1 INCHI=InChI=1S/C18H18O5/c1-21-14-7-4-12(5-8-14)6-9-15(20)18-16(22-2)10-13(19)11-17(18)23-3/h4-11,19H,1-3H3/b9-6+ INCHIAUX=FQZORWOCAANBNC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105129 SCANS=2695 76.863907 3760.0 89.195198 3957.0 92.373177 4394.0 95.04879 4113.0 111.043938 6986.0 121.06443 55171.0 125.059807 13419.0 133.064682 133972.0 133.075668 6564.0 135.044205 4845.0 137.059891 29013.0 138.030991 7042.0 147.080093 5448.0 151.038025 6726.0 153.054672 6898.0 161.059509 1379931.0 166.025711 31217.0 179.069611 5505.0 180.420883 13626.0 181.049271 7875448.0 181.681335 15007.0 184.036194 17826.0 199.059372 50513.0 207.064713 5318.0 269.189728 5805.0 273.110992 45082.0 283.097748 5051.0 297.111786 16455.0 300.099884 21471.0 313.107452 4089.0 313.679474 14978.0 315.121918 8708547.0 316.577698 8339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105130 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4'-Hydroxy-2',4,6'-trimethoxychalcone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2c(OC)cc(O)cc2OC)cc1 INCHI=InChI=1S/C18H18O5/c1-21-14-7-4-12(5-8-14)6-9-15(20)18-16(22-2)10-13(19)11-17(18)23-3/h4-11,19H,1-3H3/b9-6+ INCHIAUX=FQZORWOCAANBNC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105130 SCANS=2696 82.398514 2734.0 88.262863 2390.0 92.375183 2963.0 122.743187 2609.0 123.041977 2949.0 125.020988 26033.0 125.761436 2191.0 137.057098 4181.0 139.036163 5000.0 151.072235 2712.0 153.051819 2343.0 162.993988 2764.0 173.299652 2417.0 193.082535 4616.0 193.120941 3034.0 202.993805 2610.0 207.099411 10287.0 207.134369 2939.0 221.115112 3552.0 249.182709 11872.0 277.211365 3082.0 319.223846 5421.0 337.103577 432314.0 337.179962 10894.0 337.233368 104677.0 378.128418 4487.0 691.056396 2610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105131 PEPMASS=427.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-bromophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(Br)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23BrN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=IMOMMVGDAJNVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105131 SCANS=2697 56.049969 142032.0 56.05286 9246.0 57.05777 27496.0 58.065639 36863.0 63.676239 5176.0 66.046608 5818.0 68.049896 31821.0 70.06546 63083.0 71.060783 59147.0 71.07341 10577.0 71.976341 4274.0 81.966553 4701.0 83.060623 2027709.0 84.068398 222021.0 85.07621 428565.0 85.080887 8258.0 86.084084 30636.0 87.091751 20473.0 89.03389 5461.0 89.03933 27625.0 90.046356 43360.0 97.076073 1798860.0 98.083717 48144.0 99.091904 41883.0 104.278908 5278.0 117.069443 6912.0 121.064484 10400.0 130.065063 32918.0 131.085587 7629.0 145.06459 309917.0 146.073044 7517.0 147.080734 56913.0 159.080063 28052.0 160.052277 4869.0 161.060104 52506.0 163.09903 297484.0 168.398682 8154.0 168.9646 9289774.0 170.962448 7394.0 172.052139 11596.0 173.059402 72478.0 173.077789 5448.0 173.083496 6380.0 174.067261 65964.0 174.091217 22802.0 175.075607 107367.0 181.972244 30455.0 182.980194 9795.0 186.069199 6555.0 186.090958 19978.0 187.075455 28390.0 187.098679 11060.0 188.070374 6742.0 188.106308 76853.0 196.984238 8961.0 197.990677 87780.0 200.071594 10238.0 201.076721 7242.0 202.085678 72568.0 203.093979 190755.0 208.982376 12110.0 209.045227 8045.0 209.065536 7862.0 209.991272 85499.0 210.99881 29519.0 212.006699 1396662.0 213.077332 9437.0 214.085632 128074.0 215.094452 70477.0 216.101685 1606454.0 224.007416 83314.0 225.002762 8656.0 226.024078 8581.0 228.100891 60466.0 229.134262 62347.0 230.117493 25147.0 230.141068 20054.0 234.103897 35801.0 239.01564 7390.0 240.100525 21880.0 240.126663 6489.0 251.017914 108854.0 252.025269 74715.0 253.033325 222270.0 254.040253 97219.0 255.112564 27260.0 257.127869 376437.0 258.135925 1087995.0 261.088043 35170.0 265.033173 11327.0 267.048828 26055.0 271.141876 5812.0 313.021149 32565.0 329.016052 8720.0 341.021027 6767.0 343.033936 7871.0 384.054474 18492.0 399.101746 8381.0 424.831451 23232.0 427.100861 24348336.0 429.386322 21984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105132 PEPMASS=853.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-bromophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(Br)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23BrN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=IMOMMVGDAJNVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105132 SCANS=2698 123.811867 3832.0 125.209251 3990.0 156.835373 4323.0 163.099136 7558.0 168.964737 271047.0 173.061401 4131.0 203.094299 7434.0 208.309769 18149.0 212.00708 56086.0 215.093582 4415.0 216.101303 45693.0 253.032669 16724.0 254.042175 4266.0 257.128296 30565.0 258.135956 90115.0 355.734802 3713.0 427.101196 2869808.0 645.568909 4217.0 1262.380981 4290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105133 PEPMASS=380.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-3-(3,4,5-trimethoxyphenyl)propanamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC INCHI=InChI=1S/C18H25N3O4S/c1-18(2,3)16-20-21-17(26-16)19-14(22)8-7-11-9-12(23-4)15(25-6)13(10-11)24-5/h9-10H,7-8H2,1-6H3,(H,19,21,22) INCHIAUX=DQCDVLOLHGLVKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105133 SCANS=2699 57.070492 5149.0 64.497688 3037.0 66.733582 3422.0 69.600166 3086.0 75.001404 67933.0 78.130997 3039.0 79.230324 3201.0 80.860443 3253.0 82.388046 3779.0 102.012016 32012.0 104.273903 4918.0 116.05265 38094.0 136.182205 2798.0 141.047745 23108.0 143.051025 3212.0 157.563614 3705.0 158.074631 5381159.0 162.102448 5920.0 181.085846 1830055.0 184.055008 4404.0 190.061981 4812.0 190.362244 3825.0 191.07019 35924.0 195.10144 45827.0 208.073044 13290.0 208.735657 5226.0 208.753784 5215.0 213.941193 3439.0 223.096283 429390.0 348.136902 52938.0 380.163361 5944156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105134 PEPMASS=402.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-3-(3,4,5-trimethoxyphenyl)propanamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC INCHI=InChI=1S/C18H25N3O4S/c1-18(2,3)16-20-21-17(26-16)19-14(22)8-7-11-9-12(23-4)15(25-6)13(10-11)24-5/h9-10H,7-8H2,1-6H3,(H,19,21,22) INCHIAUX=DQCDVLOLHGLVKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105134 SCANS=2700 51.897579 2445.0 63.71629 2758.0 66.094887 2922.0 66.711769 2380.0 70.143944 3440.0 73.951118 2974.0 138.071442 35135.0 180.10553 20465.0 221.05751 3183.0 245.079224 6281.0 310.658936 2806.0 387.121857 11166.0 402.145355 3569080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105135 PEPMASS=378.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-3-(3,4,5-trimethoxyphenyl)propanamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC INCHI=InChI=1S/C18H25N3O4S/c1-18(2,3)16-20-21-17(26-16)19-14(22)8-7-11-9-12(23-4)15(25-6)13(10-11)24-5/h9-10H,7-8H2,1-6H3,(H,19,21,22) INCHIAUX=DQCDVLOLHGLVKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105135 SCANS=2701 52.748909 2952.0 57.97525 132461.0 72.986366 24888.0 73.669907 2856.0 100.450127 3916.0 113.989052 18160.0 118.659943 2949.0 121.203796 2912.0 136.216202 3249.0 150.03183 7278.0 156.060089 153957.0 160.05217 3584.0 165.055573 119704.0 174.956802 4083.0 179.071304 31740.0 189.042664 5155.0 190.049774 6162.0 204.066483 125007.0 208.855438 4153.0 208.87381 3836.0 229.051208 4714.0 232.049408 5431.0 233.056595 76930.0 245.885513 3294.0 247.072266 281060.0 248.080246 182766.0 248.109665 4458.0 257.140869 2931.0 263.103607 933224.0 293.986725 18376.0 305.09613 18363.0 319.110657 14060.0 348.101807 36708.0 362.115692 4609.0 363.126526 53064.0 378.149445 4236167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105136 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-benzylcarboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2ccccc2)cc1OC INCHI=InChI=1S/C16H17NO3/c1-19-14-9-8-13(10-15(14)20-2)16(18)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18) INCHIAUX=MKWVXVLEKSXJMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105136 SCANS=2702 60.5373 3482.0 65.03891 44371.0 66.777687 3763.0 89.038841 3728.0 89.590179 3219.0 90.046799 4385.0 91.054291 6151512.0 92.369164 3152.0 107.048943 53978.0 109.027687 4709.0 124.051727 608577.0 139.07518 1350076.0 150.954025 3416.0 151.074722 50871.0 157.455338 3550.0 164.070358 111348.0 165.054428 1932657.0 194.080627 20694.0 209.79483 4505.0 209.813477 4870.0 229.120804 4583.0 257.10553 7287.0 272.127502 8069297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105137 PEPMASS=294.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-benzylcarboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2ccccc2)cc1OC INCHI=InChI=1S/C16H17NO3/c1-19-14-9-8-13(10-15(14)20-2)16(18)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18) INCHIAUX=MKWVXVLEKSXJMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105137 SCANS=2703 60.95776 3101.0 63.83828 2710.0 93.242683 2374.0 97.708237 2301.0 122.369843 3012.0 157.953171 2930.0 174.837784 2768.0 195.065231 2926.0 195.621902 2541.0 252.122925 5014.0 271.087585 4947.0 280.092682 12537.0 294.109436 3686805.0 312.1203 11120.0 333.310364 2882.0 335.136322 47347.0 379.552429 3337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105138 PEPMASS=350.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-chlorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20ClNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=MGFFDRJIQFLUKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105138 SCANS=2704 59.907089 12475.0 66.745773 20657.0 68.762306 14150.0 74.888092 14008.0 75.023438 19074.0 81.658127 14316.0 104.049477 32533.0 105.056763 141655.0 109.064377 27313.0 110.999588 35124.0 112.007553 26503.0 113.01461 17818.0 118.656227 20877.0 119.68969 18727.0 136.212158 20950.0 137.059952 143613.0 140.026123 39140572.0 144.127655 16292.0 153.054779 17568.0 154.062332 2030940.0 157.972549 19275.0 169.085846 4656886.0 181.051865 23304.0 193.085571 61786.0 211.09639 17936320.0 223.096634 18171.0 282.238251 14075.0 350.114838 1096299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105139 PEPMASS=384.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-chlorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20ClNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=MGFFDRJIQFLUKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105139 SCANS=2705 73.964653 2397.0 80.11998 1989.0 81.28614 2538.0 82.410423 2706.0 86.213966 2467.0 126.573067 2374.0 131.441757 2448.0 148.223343 2354.0 148.236359 2683.0 176.424133 2631.0 177.464172 2789.0 207.357437 2146.0 213.909073 2669.0 219.479843 2374.0 267.011139 2758.0 317.990662 3025.0 383.979279 5099.0 500.044434 2711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105140 PEPMASS=394.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-chlorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20ClNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=MGFFDRJIQFLUKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105140 SCANS=2706 58.91927 2017.0 83.169281 2321.0 153.853073 2455.0 158.00238 2743.0 189.931793 3608.0 233.372726 2377.0 242.666855 2476.0 311.995392 2557.0 373.985901 2668.0 393.979584 31359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105141 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoli ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1ccc3c(c1)OCO3)NCC2 INCHI=InChI=1S/C20H23NO4/c1-3-22-18-9-13-7-8-21-20(15(13)11-19(18)23-4-2)14-5-6-16-17(10-14)25-12-24-16/h5-6,9-11,20-21H,3-4,7-8,12H2,1-2H3 INCHIAUX=MMDMTPSUPYIQCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105141 SCANS=2707 51.023609 4256.0 60.417271 3662.0 61.211609 3289.0 62.709671 3640.0 64.628822 4363.0 65.923149 3533.0 77.038696 8125.0 79.054657 18295.0 105.033249 5780.0 118.064888 55179.0 123.044167 7452.0 135.043991 7106001.0 137.059769 19629.0 146.059875 128133.0 147.044342 19639.0 147.067551 15413.0 148.07489 5460.0 149.060196 37747.0 150.054993 57881.0 151.075455 30504.0 159.043976 110011.0 162.054581 26021.0 163.074829 29481.0 164.071213 7001.0 165.090317 32350.0 174.067673 4515.0 174.090958 66140.0 175.076279 30226.0 175.09906 998796.0 176.069763 26116.0 176.107101 20432.0 178.086456 15419.0 179.107056 48472.0 183.079483 4383.0 187.075974 4865.0 190.085846 16325.0 191.094528 62782.0 192.101685 42922.0 193.064728 19257.0 193.122437 16785.0 203.106033 37991.0 207.125122 50584.0 210.065048 6511.0 211.075287 33792.0 211.113022 4358.0 218.119034 8032.0 220.132965 1458651.0 221.059036 45106.0 221.096466 4516.0 223.075439 83789.0 239.070374 49168.0 239.106506 77503.0 240.078308 4438.0 241.086563 8785.0 242.092728 4645.0 250.100021 4396.0 251.070084 227948.0 252.077209 19090.0 255.066132 6943.0 266.090851 5141.0 267.065369 31904.0 267.10141 125420.0 267.137634 166812.0 268.073425 39827.0 269.08017 73654.0 279.101288 21827.0 280.108826 390042.0 281.081268 6922.0 281.113373 6041.0 283.096222 7316.0 285.110748 6633.0 295.097321 9919.0 295.132202 154185.0 296.103821 205454.0 297.111633 320020.0 299.123688 7007.0 311.126984 33650.0 313.141663 48267.0 323.128723 7166.0 325.142883 2284243.0 342.169495 6046860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105142 PEPMASS=181.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Ethylmercaptopurine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) INCHIAUX=XTJLAIOQORFEOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105142 SCANS=2708 61.010979 4181.0 70.942101 14472.0 71.952103 4612.0 79.021713 3485.0 82.388786 2997.0 84.959839 803632.0 88.952469 4061.0 102.970093 104112.0 111.96833 19739.0 116.971802 12444.0 119.035118 4698.0 120.043327 5851.0 120.980553 20521.0 125.985924 6375.0 126.011353 24857.0 129.978958 4654.0 134.978836 15277.0 136.952072 3647.0 137.514771 3200.0 139.963318 7673.0 143.996765 3249.0 144.817123 3466.0 152.014847 30869.0 153.022812 4969997.0 157.010788 21543.0 157.974182 13326.0 158.013535 21760.0 159.46312 3941.0 162.973358 258262.0 170.961075 3383.0 180.984253 369633.0 181.054047 8610120.0 185.372604 3454.0 198.994003 30994.0 204.000702 19238.0 229.744278 3531.0 309.088379 3553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105143 PEPMASS=179.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Ethylmercaptopurine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) INCHIAUX=XTJLAIOQORFEOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105143 SCANS=2709 57.975281 3221.0 59.498581 2590.0 61.056141 2390.0 66.741814 2998.0 86.280273 2768.0 90.998077 37495.0 92.025177 6185.0 111.008667 4031.0 115.845657 2491.0 118.649246 2813.0 119.036041 29757.0 122.959099 19412.0 134.9879 168058.0 135.044662 4410.0 150.000381 475308.0 150.954041 152625.0 151.008194 2245020.0 178.948685 14198.0 178.980164 48342.0 179.039444 2831568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105144 PEPMASS=203.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Ethylmercaptopurine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) INCHIAUX=XTJLAIOQORFEOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105144 SCANS=2710 54.136028 1896.0 61.010971 11379.0 61.039719 2020.0 79.021927 2692.0 80.309029 2104.0 82.387901 1988.0 100.584618 2451.0 104.271423 2162.0 121.213989 1996.0 136.189529 2332.0 144.037201 2209.0 179.953812 25644.0 203.036011 1155747.0 221.015839 2513.0 221.045883 3186.0 244.062714 3272.0 247.408783 2342.0 250.701233 2648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105145 PEPMASS=368.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Bicuculline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105145 SCANS=2711 53.1577 3587.0 79.021271 3843.0 83.321259 4003.0 83.874893 4804.0 96.93972 3788.0 104.157471 4669.0 107.482483 4311.0 119.049156 5895.0 135.0439 16438.0 149.02359 5157.0 149.059647 185419.0 157.947113 4983.0 159.043869 18793.0 160.051483 9171.0 161.059631 5551.0 175.038681 25370.0 176.070251 208522.0 176.087799 6933.0 177.018051 44824.0 179.033585 6771.0 187.03801 6370.0 188.070267 60939.0 189.058762 5965.0 189.078079 181454.0 190.085922 1034376.0 191.093307 47723.0 202.085419 6143.0 221.058807 21915.0 223.075699 34621.0 225.054123 4339.0 233.059235 59336.0 235.077133 33462.0 237.055511 7010.0 247.038528 16187.0 249.054062 537541.0 251.07045 70561.0 261.053986 248245.0 263.070007 47078.0 265.049072 9783.0 267.064209 60955.0 277.048981 1813040.0 278.056763 16902.0 279.064484 332702.0 281.046509 8230.0 281.079834 34688.0 289.04892 294121.0 291.065186 102616.0 292.072296 26934.0 293.044678 7467.0 293.080536 32055.0 295.059143 95247.0 297.073883 8598.0 303.063965 53950.0 305.673035 5967.0 307.059387 4552833.0 309.075684 67604.0 311.051422 5512.0 319.059357 547810.0 320.091675 6231.0 321.07428 21830.0 325.070099 246301.0 332.092743 14479.0 335.077301 66593.0 337.069794 106875.0 350.103027 52352.0 366.294952 17828.0 368.112152 14393720.0 369.943787 20602.0 369.994446 5357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105146 PEPMASS=390.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Bicuculline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105146 SCANS=2712 50.679489 3385.0 54.162849 3396.0 63.967651 2938.0 106.5634 3568.0 118.642181 3603.0 122.004784 3370.0 157.953629 3683.0 177.860184 3579.0 188.069138 4763.0 189.409378 13834.0 190.086029 8905930.0 190.766571 12790.0 200.007828 6727.0 201.015625 53180.0 212.067719 20340.0 230.078705 22613.0 266.938049 3577.0 316.096832 3933.0 331.081757 5261.0 332.088959 15994.0 346.105438 25628.0 360.083649 337190.0 372.083008 5461.0 388.106567 6835.0 390.094116 5305771.0 392.093689 5247.0 408.103943 25516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105147 PEPMASS=516.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1870348 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(C1)C(OC(C)=O)CC1C2CC2C3CN4CC(C)CCC4C(C)C3CCC21O INCHI=InChI=1S/C31H49NO5/c1-17-6-7-28-18(2)22-9-11-31(35)24(23(22)16-32(28)15-17)13-25-26(31)14-29(37-20(4)34)27-12-21(36-19(3)33)8-10-30(25,27)5/h17-18,21-29,35H,6-16H2,1-5H3/t17-,18-,21-,22-,23-,24+,25+,26-,27-,28+,29-,30-,31+/m1/s1 INCHIAUX=HXCNNBUQYOTILV-GJWALRBFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105147 SCANS=2713 73.946907 5408.0 81.069923 6535.0 93.069321 8862.0 98.095879 25321.0 98.588127 5288.0 112.111908 291436.0 119.085136 5004.0 128.769043 5642.0 161.131485 21156.0 209.701477 6649.0 253.192413 8957.0 352.038025 6366.0 378.314301 226876.0 396.324829 1975340.0 438.332703 62381.0 456.346008 7088008.0 457.354645 23217.0 474.356934 21241.0 498.355988 8820.0 513.281433 9751.0 516.36731 36186784.0 519.4776 7071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105148 PEPMASS=425.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(4,5-diphenyl-1,2,4-triazol-3-ylthio)acetylamino]hexanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)O INCHI=InChI=1S/C22H24N4O3S/c1-2-3-14-18(21(28)29)23-19(27)15-30-22-25-24-20(16-10-6-4-7-11-16)26(22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,27)(H,28,29) INCHIAUX=MIFKRJOXBSFIMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105148 SCANS=2714 64.772812 3320.0 82.395103 4083.0 87.263893 5046.0 90.977203 5464.0 92.371407 3837.0 92.378098 3294.0 102.001198 4999.0 103.054153 745020.0 104.049438 94240.0 104.282257 3779.0 105.03344 530182.0 117.327713 3867.0 131.060349 603531.0 136.20755 3924.0 149.016708 16905.0 159.055222 1203141.0 200.08223 25963.0 222.102661 22587.0 252.030258 4052.0 252.058472 98955.0 254.072571 43980.0 266.074402 150850.0 288.92038 14030.0 294.069092 6604933.0 312.078918 88876.0 379.157806 34785.0 390.041168 3444.0 407.153442 45370.0 425.163452 6262336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105149 PEPMASS=423.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-(4,5-diphenyl-1,2,4-triazol-3-ylthio)acetylamino]hexanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)O INCHI=InChI=1S/C22H24N4O3S/c1-2-3-14-18(21(28)29)23-19(27)15-30-22-25-24-20(16-10-6-4-7-11-16)26(22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,27)(H,28,29) INCHIAUX=MIFKRJOXBSFIMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105149 SCANS=2715 55.3293 2606.0 57.975201 320547.0 58.047451 3993.0 58.254501 3047.0 66.757553 3934.0 72.975143 13463.0 73.966743 3102.0 90.985924 362605.0 92.398109 3739.0 101.220581 3502.0 112.985153 4273.0 117.045822 23986.0 125.559982 2671.0 130.087433 1208986.0 158.064514 65553.0 188.901352 2583.0 202.054642 5651.0 220.087936 65851.0 242.959518 2738.0 252.060287 1484453.0 268.319489 3523.0 278.987823 4498.0 292.056335 15824.0 292.981995 3635.0 298.992981 4920.0 313.736481 2919.0 318.999146 3945.0 349.167389 98919.0 358.973267 3723.0 423.149872 1080636.0 441.621674 3084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105150 PEPMASS=447.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(4,5-diphenyl-1,2,4-triazol-3-ylthio)acetylamino]hexanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)O INCHI=InChI=1S/C22H24N4O3S/c1-2-3-14-18(21(28)29)23-19(27)15-30-22-25-24-20(16-10-6-4-7-11-16)26(22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,27)(H,28,29) INCHIAUX=MIFKRJOXBSFIMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105150 SCANS=2716 52.329441 2735.0 70.19371 2562.0 103.053871 4616.0 105.033287 4721.0 118.654938 3682.0 131.060455 6692.0 159.055496 17368.0 226.051117 4837.0 244.08429 88288.0 248.25531 3026.0 275.047455 4315.0 276.056305 16163.0 278.198547 3297.0 294.069122 82414.0 303.879517 3031.0 316.050842 257851.0 333.074677 5912.0 334.061493 456408.0 447.145447 2750327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105151 PEPMASS=847.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-(4,5-diphenyl-1,2,4-triazol-3-ylthio)acetylamino]hexanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)O INCHI=InChI=1S/C22H24N4O3S/c1-2-3-14-18(21(28)29)23-19(27)15-30-22-25-24-20(16-10-6-4-7-11-16)26(22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,27)(H,28,29) INCHIAUX=MIFKRJOXBSFIMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105151 SCANS=2717 73.502983 3437.0 82.305168 4200.0 90.985893 161222.0 105.883598 3440.0 117.045914 5312.0 130.087372 436159.0 130.684357 3479.0 151.675491 3990.0 158.063614 19433.0 185.425568 4455.0 195.311188 4306.0 203.700134 3487.0 213.06752 4695.0 220.08815 20791.0 237.967728 3674.0 252.060165 576003.0 349.16748 32872.0 423.149872 1501451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105152 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-methoxypurine, oxamethane CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=GOILPRCCOREWQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105152 SCANS=2718 54.019482 4366.0 54.022072 5172.0 55.029781 19523.0 82.014252 4259.0 82.040176 61984.0 83.024597 4158.0 92.376511 4839.0 94.033173 9367.0 94.040047 287837.0 100.024162 20179.0 105.002602 4623.0 108.055603 17772.0 109.027649 5623.0 110.034866 3008190.0 112.050217 49741.0 118.034027 4853.0 124.050438 24214.0 126.066948 7669.0 128.018829 61308.0 128.045349 333421.0 133.051956 8964.0 136.037903 21682.0 146.029922 9552.0 150.582642 35643.0 151.061386 25658302.0 151.542892 37705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105153 PEPMASS=149.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-methoxypurine, oxamethane CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=GOILPRCCOREWQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105153 SCANS=2719 54.711121 2168.0 62.05785 2436.0 82.40493 2846.0 92.929207 2287.0 97.170464 2928.0 104.293861 3197.0 106.040916 2884.0 134.023575 1494777.0 149.046982 2244077.0 167.263565 2257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105154 PEPMASS=173.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-methoxypurine, oxamethane CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=GOILPRCCOREWQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105154 SCANS=2720 51.94046 9006.0 62.20715 2657.0 72.937271 3051.0 73.944344 2617.0 80.150047 2802.0 83.011627 2020.0 83.930206 22048.0 84.937843 2616.0 89.940033 3815.0 90.903389 94820.0 90.941422 2172.0 90.94799 3848.0 99.003372 3046.0 101.940231 2687.0 102.948029 8569.0 107.950203 4608.0 108.913933 12010.0 113.940277 4909.0 116.564857 2098.0 117.935204 8181.0 118.943123 23365.0 119.951027 14217.0 122.019333 45908.0 125.963814 29221.0 128.951111 9705.0 130.966492 11579.0 131.929764 213508.0 131.949402 23122.0 131.968277 11798.0 132.003754 19298.0 140.95105 15718.0 143.975021 4945.0 146.961258 4509.0 146.974014 4004.0 148.976196 15237.0 149.591095 2096.0 149.940369 406830.0 149.960129 35201.0 149.978409 26206.0 150.014069 92607.0 155.975769 3264.0 167.951218 26399.0 167.971619 8735.0 172.956421 29518.0 172.977249 16999.0 172.992615 2708.0 173.043518 126934.0 173.077911 17584.0 173.107544 12433.0 190.988113 2608.0 191.986832 2361.0 204.551163 2054.0 248.773499 2215.0 249.528748 2073.0 272.589844 2031.0 347.851685 2044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105155 PEPMASS=368.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-chloro-4-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(F)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H19ClFNO4/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(22)6-7-21-12-4-5-14(20)13(19)10-12/h4-5,8-10,21H,6-7H2,1-3H3 INCHIAUX=CGVFTKMEVLRGLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105155 SCANS=2721 54.95578 2852.0 55.928879 4025.0 73.959381 2868.0 82.408569 5648.0 105.966873 3325.0 123.048157 4748.0 126.441544 2908.0 134.8125 3145.0 137.059631 11903.0 140.649414 2954.0 154.047714 5462.0 154.062469 229128.0 158.016846 2876601.0 169.085983 708414.0 193.086365 7134.0 211.096558 2410938.0 219.737045 2801.0 278.513 3401.0 368.105957 114864.0 368.373688 3978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105156 PEPMASS=412.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-chloro-4-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(F)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H19ClFNO4/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(22)6-7-21-12-4-5-14(20)13(19)10-12/h4-5,8-10,21H,6-7H2,1-3H3 INCHIAUX=CGVFTKMEVLRGLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105156 SCANS=2722 58.31456 2171.0 60.55035 2069.0 66.861427 2555.0 73.968849 2773.0 75.545143 2350.0 92.396599 2131.0 116.998337 2299.0 125.835587 2518.0 144.002472 65228.0 148.798279 2338.0 150.934677 2621.0 208.92691 5485.0 208.948685 4235.0 238.958755 2452.0 246.526352 2583.0 325.887329 3174.0 354.033325 2453.0 355.009644 3419.0 383.965942 2319.0 391.985565 5182.0 411.981049 9450.0 412.033234 12684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105157 PEPMASS=402.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-chloro-4-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(F)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H19ClFNO4/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(22)6-7-21-12-4-5-14(20)13(19)10-12/h4-5,8-10,21H,6-7H2,1-3H3 INCHIAUX=CGVFTKMEVLRGLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105157 SCANS=2723 61.988041 5389.0 69.986076 2071.0 78.74115 2205.0 82.41732 3507.0 100.373817 2187.0 106.393959 2176.0 129.975769 18786.0 130.242615 2307.0 152.099228 2271.0 181.703888 2804.0 188.437164 2581.0 197.963486 2886.0 329.464478 2455.0 329.669556 2394.0 401.988953 9294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105158 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylindolinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2c3ccccc3CC2C)cc(OC)c1OC INCHI=InChI=1S/C19H21NO4/c1-12-9-13-7-5-6-8-15(13)20(12)19(21)14-10-16(22-2)18(24-4)17(11-14)23-3/h5-8,10-12H,9H2,1-4H3 INCHIAUX=YKIZOGMQIKZION-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105158 SCANS=2724 61.08144 2738.0 62.982189 3712.0 66.546753 3196.0 73.957207 2987.0 79.054382 4355.0 81.069733 3017.0 86.464531 2658.0 88.562653 2781.0 96.348053 2998.0 98.984459 3247.0 109.06469 6983.0 118.064827 80853.0 124.051849 5552.0 128.046173 6289.0 129.987411 5378.0 132.04393 6738.0 132.080551 149799.0 139.075623 24246.0 141.017944 6329.0 142.06517 18401.0 143.069901 3367.0 152.046494 25993.0 154.062286 10974.0 156.041214 15115.0 158.710953 3563.0 160.075363 587962.0 169.086075 3688.0 195.064819 2551955.0 259.944489 3846.0 328.153351 3400465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105159 PEPMASS=350.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylindolinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2c3ccccc3CC2C)cc(OC)c1OC INCHI=InChI=1S/C19H21NO4/c1-12-9-13-7-5-6-8-15(13)20(12)19(21)14-10-16(22-2)18(24-4)17(11-14)23-3/h5-8,10-12H,9H2,1-4H3 INCHIAUX=YKIZOGMQIKZION-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105159 SCANS=2725 57.66893 2538.0 82.408493 2570.0 121.08506 2578.0 260.798187 2348.0 271.653351 2836.0 276.580231 2538.0 350.135223 1461830.0 368.145966 74587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105160 PEPMASS=349.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(8-methyl-8-azabicyclo[3.2.1]oct-3-ylidene)azamethyl 3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)ON=C2CC3CCC(C2)N3C)cc(OC)c1OC INCHI=InChI=1S/C18H24N2O5/c1-20-13-5-6-14(20)10-12(9-13)19-25-18(21)11-7-15(22-2)17(24-4)16(8-11)23-3/h7-8,13-14H,5-6,9-10H2,1-4H3 INCHIAUX=VRJOZKQKYDFLGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105160 SCANS=2726 53.039009 4211.0 56.04998 183239.0 57.289089 3240.0 58.065601 165381.0 58.068851 6366.0 59.060921 6382.0 62.374001 3278.0 67.042023 5959.0 67.054642 63657.0 68.049896 273065.0 69.07019 22571.0 70.065376 6380.0 71.073196 4998.0 79.054527 254291.0 80.049683 45545.0 81.057579 191426.0 81.062973 7732.0 82.065376 505535.0 83.060654 25455.0 93.033821 4578.0 94.065269 637468.0 95.837257 6422.0 96.080879 5230160.0 96.324982 7550.0 97.088593 162105.0 98.096336 39113.0 104.401321 3491.0 106.065163 19086.0 108.080872 24826.0 109.075989 77915.0 110.097069 6742.0 120.080597 5313.0 122.084419 3721.0 122.096352 13501.0 129.078613 17043.0 137.10733 1519324.0 138.115097 28753.0 192.102066 5526.0 195.065063 428120.0 197.044159 207448.0 197.065018 3905.0 207.276077 3568.0 210.075485 21829.0 212.067719 758688.0 222.076004 5928.0 224.127579 3856.0 250.107376 13474.0 268.116333 7476.0 273.470032 3655.0 312.667603 3285.0 349.175262 2488587.0 350.872009 3624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105161 PEPMASS=371.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(8-methyl-8-azabicyclo[3.2.1]oct-3-ylidene)azamethyl 3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)ON=C2CC3CCC(C2)N3C)cc(OC)c1OC INCHI=InChI=1S/C18H24N2O5/c1-20-13-5-6-14(20)10-12(9-13)19-25-18(21)11-7-15(22-2)17(24-4)16(8-11)23-3/h7-8,13-14H,5-6,9-10H2,1-4H3 INCHIAUX=VRJOZKQKYDFLGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105161 SCANS=2727 57.26646 2475.0 72.467049 2547.0 73.964951 3577.0 82.065323 9514.0 82.411407 4079.0 92.391586 3008.0 94.065117 5622.0 96.080833 65711.0 97.088509 3142.0 104.300537 3098.0 119.205353 2850.0 132.089447 2926.0 137.107208 58715.0 149.401199 2777.0 159.089417 3713.0 191.031464 81016.0 206.05484 21388.0 209.525986 3193.0 219.026855 10468.0 234.049637 1496431.0 234.980469 3564.0 244.057938 4652.0 246.110962 2874.0 259.08313 3575.0 290.09967 100981.0 307.96521 2740.0 327.166626 20832.0 329.147705 4659.0 330.131989 3155.0 339.13147 45001.0 371.157227 707789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105162 PEPMASS=309.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,7-dimethyl-1-{[(4-pyridylamino)sulfonyl]methyl}bicyclo[2.2.1]heptan-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(CS(=O)(=O)N=c1cc[nH]cc1)C(=O)C2 INCHI=InChI=1S/C15H20N2O3S/c1-14(2)11-3-6-15(14,13(18)9-11)10-21(19,20)17-12-4-7-16-8-5-12/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,16,17) INCHIAUX=LGDPTCUQJFXBGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105162 SCANS=2728 51.3531 2685.0 52.817459 3255.0 53.86174 2789.0 56.706951 2642.0 67.054642 21310.0 73.961891 3256.0 81.070122 59052.0 82.317017 3480.0 91.054367 3635.0 92.383789 4073.0 93.069977 82588.0 95.060501 1775442.0 96.044647 5411.0 96.739967 3240.0 107.085587 72559.0 109.064957 4768.0 109.101181 270965.0 113.786774 2953.0 118.665337 2845.0 121.040138 4353.0 123.116737 99238.0 133.101074 49611.0 140.791153 2854.0 141.011612 69082.0 151.111725 95028.0 157.006714 13055.0 159.022324 44150.0 174.055145 5843.0 177.054535 26960.0 182.068237 3076.0 215.073349 15036.0 227.154129 18831.0 229.169434 12678.0 245.164032 28274.0 309.126312 6047268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105163 PEPMASS=307.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,7-dimethyl-1-{[(4-pyridylamino)sulfonyl]methyl}bicyclo[2.2.1]heptan-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(CS(=O)(=O)N=c1cc[nH]cc1)C(=O)C2 INCHI=InChI=1S/C15H20N2O3S/c1-14(2)11-3-6-15(14,13(18)9-11)10-21(19,20)17-12-4-7-16-8-5-12/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,16,17) INCHIAUX=LGDPTCUQJFXBGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105163 SCANS=2729 55.054451 2976.0 67.158546 3234.0 76.457314 2848.0 77.83519 2752.0 79.9571 12738.0 87.185257 3288.0 92.037941 252318.0 93.045807 209135.0 102.956512 3662.0 104.30162 2711.0 108.166069 3167.0 137.096619 4649.0 149.096893 4537.0 155.999847 211901.0 157.007935 5789.0 181.086746 20426.0 185.441376 2808.0 187.989838 66544.0 213.059296 31202.0 243.15062 3264.0 245.814484 2838.0 305.71051 3952.0 307.112183 4405643.0 308.526367 4762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105164 PEPMASS=331.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,7-dimethyl-1-{[(4-pyridylamino)sulfonyl]methyl}bicyclo[2.2.1]heptan-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(CS(=O)(=O)N=c1cc[nH]cc1)C(=O)C2 INCHI=InChI=1S/C15H20N2O3S/c1-14(2)11-3-6-15(14,13(18)9-11)10-21(19,20)17-12-4-7-16-8-5-12/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,16,17) INCHIAUX=LGDPTCUQJFXBGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105164 SCANS=2730 74.359283 3154.0 82.402008 3511.0 97.131126 3108.0 98.984016 15092.0 116.035027 15343.0 117.042122 118845.0 167.254669 2865.0 267.147125 19090.0 282.31308 4571.0 308.047607 3657.0 329.55777 6034.0 331.108276 7402130.0 332.669128 5116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105165 PEPMASS=348.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(4-bromophenyl)amino]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Br)cc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C16H14BrNO3/c17-12-2-4-13(5-3-12)18-8-7-14(19)11-1-6-15-16(9-11)21-10-20-15/h1-6,9,18H,7-8,10H2 INCHIAUX=CXDNOLKOYOVSSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105165 SCANS=2731 58.267502 3327.0 60.272919 3256.0 97.601357 3430.0 103.221909 3511.0 104.049553 17496.0 105.057159 61987.0 107.768623 3235.0 124.446693 3333.0 149.023529 18721.0 154.948929 6113.0 165.054489 1245506.0 177.055328 4796.0 183.331543 12762.0 183.975433 9149672.0 184.623627 7693.0 225.000839 7803.0 225.968277 4233.0 287.392792 3346.0 348.022217 342574.0 348.221222 61894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105166 PEPMASS=433.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=forskolin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIAUX=OHCQJHSOBUTRHG-KGGHGJDLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105166 SCANS=2732 50.4604 3996.0 73.446579 3271.0 75.014297 3219.0 77.667007 3744.0 78.421631 3510.0 85.028503 7101.0 95.048973 6184.0 104.122803 4213.0 113.375923 3513.0 118.63781 5863.0 123.117119 26353.0 147.041412 4192.0 157.957184 3650.0 174.044266 3695.0 190.059509 7171.0 191.066345 5273.0 191.141556 6229.0 231.063507 7624.0 245.113708 4394.0 259.240814 3931.0 277.140442 4971.0 287.125793 6199.0 291.083832 4341.0 292.187286 3987.0 303.155151 9066.0 345.166138 17242.0 355.188599 21881.0 373.195953 6371.0 415.208191 144691.0 430.898834 18244.0 433.219269 15145461.0 435.561981 16283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105167 PEPMASS=393.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=forskolin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIAUX=OHCQJHSOBUTRHG-KGGHGJDLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105167 SCANS=2733 51.720661 3490.0 55.054588 6267.0 57.070332 7065.0 65.039093 6059.0 67.050697 4669.0 67.054649 102703.0 69.033798 5369.0 69.070473 21629.0 71.049362 11641.0 79.054573 6329.0 81.070236 51188.0 83.049263 6826.0 85.06501 25348.0 91.054657 3195.0 93.069847 13748.0 95.049263 262570.0 95.085587 126484.0 95.462463 2709.0 97.064796 49162.0 97.101089 15764.0 99.043556 3644.0 99.08046 26039.0 105.069832 18106.0 107.085831 24261.0 109.06485 12870.0 109.101189 22227.0 111.080269 6048.0 113.050697 4069.0 113.059708 122263.0 113.096062 345051.0 118.632927 3586.0 119.076309 4838.0 119.085587 102094.0 121.064941 20549.0 121.101433 39399.0 123.080566 26420.0 123.116821 66067.0 125.058647 3498.0 125.095543 3624.0 131.085556 7158.0 133.064606 3570.0 133.101196 88548.0 135.080688 27912.0 135.11673 20383.0 137.060303 10843.0 137.096542 10503.0 139.075333 4882.0 139.111588 3133.0 141.054626 236696.0 141.090942 14768.0 145.10112 16020.0 147.08046 20378.0 147.116608 37182.0 149.096161 5337.0 149.132172 12553.0 151.075424 31610.0 151.111542 15168.0 153.127029 5981.0 157.10144 12151.0 157.936127 3633.0 159.07988 4929.0 159.11644 26215.0 161.096207 25962.0 161.132629 22535.0 163.075317 10647.0 163.111694 26086.0 163.147934 6323.0 165.09137 12546.0 165.12674 28201.0 167.106308 3301.0 171.117218 13457.0 173.09613 4825.0 173.132446 39548.0 175.111938 57212.0 175.127762 4797.0 175.148193 127852.0 175.16539 4693.0 177.090836 7025.0 177.127426 31110.0 179.105408 3175.0 181.12085 5238.0 183.11644 6404.0 185.095505 5407.0 185.132385 13982.0 185.36676 3254.0 187.111359 4516.0 187.147995 5904.0 189.127075 17398.0 191.107422 3353.0 191.124039 6244.0 191.143021 146103.0 193.085556 3134.0 193.122467 37139.0 193.158005 15671.0 195.137787 10305.0 197.131973 5016.0 199.111908 11026.0 199.148422 3758.0 201.127441 108717.0 203.107285 10395.0 203.143036 191157.0 205.120895 6079.0 207.137344 5602.0 209.153442 16796.0 213.126038 13940.0 213.163467 10717.0 215.142822 3716.0 217.121887 3852.0 219.137894 134956.0 221.153458 47341.0 223.110794 3966.0 227.179428 6277.0 229.120453 5889.0 229.158432 4325.0 231.174377 14634.0 233.153458 6347.0 235.131897 13772.0 237.147827 35857.0 239.163086 16192.0 241.12149 4571.0 241.158356 3040.0 241.194458 17368.0 245.153275 6787.0 247.13269 36959.0 251.163818 19053.0 253.141342 22806.0 253.197189 3537.0 255.176376 6393.0 257.151093 3878.0 259.169128 59707.0 259.201202 4685.0 263.163208 3780.0 265.143982 16246.0 269.189117 30442.0 271.20462 11428.0 273.183136 6555.0 277.178925 14183.0 279.15918 4307.0 281.174164 48021.0 287.199951 33682.0 297.168152 234015.0 315.195282 143778.0 323.185211 12232.0 325.16333 6841.0 333.205963 69695.0 347.220306 10543.0 354.568817 3416.0 357.205353 15941.0 363.21582 5435.0 375.173523 5420.0 375.216248 148748.0 375.269653 6442.0 393.22757 573313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105168 PEPMASS=409.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=forskolin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIAUX=OHCQJHSOBUTRHG-KGGHGJDLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105168 SCANS=2734 54.358089 2421.0 54.55825 2362.0 57.03418 2593.0 59.013401 513676.0 62.587471 2545.0 75.228813 2345.0 81.00354 3277.0 92.368752 2828.0 93.953773 2404.0 100.556427 2435.0 104.272163 2864.0 117.19101 2405.0 120.192093 2375.0 123.045624 3544.0 139.040207 3286.0 153.092773 4581.0 159.589401 2264.0 177.210266 2447.0 181.084229 3013.0 185.369965 2931.0 191.941452 2583.0 226.053848 2256.0 271.169891 4831.0 275.166016 21235.0 291.16037 11703.0 299.444672 2471.0 299.762512 2412.0 313.17923 17114.0 331.1922 36284.0 349.202179 58936.0 367.212799 38515.0 377.111725 2571.0 409.2229 142332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105169 PEPMASS=455.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=forskolin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIAUX=OHCQJHSOBUTRHG-KGGHGJDLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105169 SCANS=2735 59.013371 15576.0 61.909271 2228.0 69.918716 2258.0 86.504303 2236.0 104.286301 2479.0 112.985519 4185.0 125.307152 2344.0 216.761032 2969.0 230.594345 3173.0 318.138336 2535.0 407.086273 2663.0 409.222565 16821.0 439.166992 2408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105170 PEPMASS=413.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-(2-furylmethyl) acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(O)=NCc1ccco1 INCHI=InChI=1S/C24H32N2O4/c1-2-29-21-11-4-3-9-19(21)23-20-10-5-6-12-24(20,28)13-14-26(23)17-22(27)25-16-18-8-7-15-30-18/h3-4,7-9,11,15,20,23,28H,2,5-6,10,12-14,16-17H2,1H3,(H,25,27) INCHIAUX=ZDNXZGYMXMNADE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105170 SCANS=2736 53.039139 20793.0 55.054661 4806.0 65.038872 3254.0 67.054581 127586.0 69.070236 4444.0 71.060799 4256.0 74.05471 3205.0 74.544899 3024.0 81.033722 2266275.0 81.070099 21274.0 83.08577 40689.0 87.05542 26437.0 91.054314 16934.0 95.085327 12488.0 97.101196 7528.0 97.399643 3394.0 99.055031 40805.0 104.303452 3516.0 105.070221 6651.0 107.049026 79344.0 107.085274 30568.0 109.101067 136082.0 110.059868 5084.0 110.078201 3996.0 111.080391 17104.0 113.070847 7467.0 119.04937 5225.0 121.064613 14756.0 121.101242 6619.0 123.116623 31468.0 131.048767 4234.0 133.064407 55209.0 135.080276 318803.0 135.116531 4370.0 138.127472 6636.0 145.064636 71961.0 147.080002 36279.0 150.09166 6475.0 151.074966 14972.0 154.799179 3551.0 155.081421 81542.0 159.080429 15443.0 161.095718 43897.0 161.722763 3365.0 162.090637 8043.0 166.826157 4154.0 167.081345 443593.0 169.158463 3443.0 173.095779 26062.0 181.096848 101059.0 185.095551 5387.0 187.111496 16131.0 213.126221 3649.0 215.142319 20386.0 219.11264 15291.0 227.142105 3650.0 228.136765 4599.0 229.158508 68486.0 230.116638 18534.0 233.153793 20425.0 241.158524 19253.0 242.153122 18141.0 256.168335 15951.0 257.178162 23808.0 259.145782 5175.0 260.150391 6707.0 270.184662 432333.0 273.158813 6320.0 287.13855 260866.0 288.195435 24096.0 395.232208 2245091.0 413.242554 5454242.0 415.434235 4281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105171 PEPMASS=435.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-(2-furylmethyl) acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(O)=NCc1ccco1 INCHI=InChI=1S/C24H32N2O4/c1-2-29-21-11-4-3-9-19(21)23-20-10-5-6-12-24(20,28)13-14-26(23)17-22(27)25-16-18-8-7-15-30-18/h3-4,7-9,11,15,20,23,28H,2,5-6,10,12-14,16-17H2,1H3,(H,25,27) INCHIAUX=ZDNXZGYMXMNADE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105171 SCANS=2737 82.819298 2787.0 92.397072 3643.0 103.229843 2882.0 160.037308 3056.0 161.044769 5891.0 189.062683 12853.0 201.064224 4444.0 242.127747 4873.0 250.119492 32766.0 268.132294 5314.0 309.120667 11486.0 389.182159 6186.0 407.194672 5836.0 417.213379 129922.0 433.278595 3851.0 435.224579 4216484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105172 PEPMASS=250.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-chlorophenyl)-1-piperidylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1)N1CCCCC1 INCHI=InChI=1S/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+ INCHIAUX=UCBCOMZMXLGOSD-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105172 SCANS=2738 51.27813 2989.0 52.72184 2789.0 53.07114 2745.0 63.68137 3008.0 66.744492 3484.0 69.070229 107679.0 70.138763 3250.0 80.655617 2772.0 81.271133 3347.0 84.080963 27063.0 86.096558 602504.0 92.381531 3963.0 93.213539 3363.0 101.039124 4434.0 102.04631 3012.0 112.075523 183807.0 137.014938 91163.0 165.009995 2790656.0 165.56218 3693.0 226.955551 5834.0 230.453568 4174.0 249.073654 7117.0 250.098816 8199964.0 251.12941 7423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105173 PEPMASS=272.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-chlorophenyl)-1-piperidylprop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1)N1CCCCC1 INCHI=InChI=1S/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+ INCHIAUX=UCBCOMZMXLGOSD-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105173 SCANS=2739 58.677559 2418.0 79.350311 2137.0 81.860878 2664.0 90.047943 2147.0 209.877563 4463.0 218.521973 3532.0 220.013596 2983.0 246.545959 4033.0 247.038467 5125.0 251.556503 2922.0 258.054382 4255.0 260.561646 16030.0 269.567535 8710.0 272.080811 169838.0 272.295898 4002.0 290.091797 3545.0 313.108459 12910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105174 PEPMASS=407.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methylphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C23H18O5S/c1-15-7-11-17(12-8-15)22-23(21(24)19-5-3-4-6-20(19)27-22)28-29(25,26)18-13-9-16(2)10-14-18/h3-14H,1-2H3 INCHIAUX=SFEGGNBCHVXXQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105174 SCANS=2740 53.038979 7968.0 55.018269 36468.0 55.05471 4795.0 64.510147 3242.0 65.038948 217055.0 67.054604 115444.0 91.054298 300091.0 95.049278 32776.0 109.064697 182529.0 112.513893 3016.0 112.957527 3300.0 115.057892 3003.0 119.060303 204247.0 119.070084 7109.0 132.080048 4506.0 136.213654 3462.0 139.020569 22878.0 140.772873 3854.0 155.015854 613510.0 164.796707 3282.0 195.081833 4461.0 209.05925 3406.0 209.889679 12295.0 223.074799 195222.0 224.082413 28516.0 228.169891 3623.0 237.054153 369782.0 247.67186 3429.0 251.039261 8989.0 251.069778 589161.0 252.077576 3002458.0 351.104126 14683.0 356.989258 4820.0 366.024719 7805.0 384.038818 3692.0 407.093964 4745480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105175 PEPMASS=429.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methylphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C23H18O5S/c1-15-7-11-17(12-8-15)22-23(21(24)19-5-3-4-6-20(19)27-22)28-29(25,26)18-13-9-16(2)10-14-18/h3-14H,1-2H3 INCHIAUX=SFEGGNBCHVXXQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105175 SCANS=2741 59.909649 2515.0 61.640621 2731.0 86.385323 2712.0 92.385559 3677.0 99.757797 2764.0 144.080551 5131.0 157.988464 3558.0 162.091248 23943.0 201.172852 3231.0 222.024719 2940.0 224.460754 2922.0 234.471832 3124.0 246.343262 3043.0 268.944519 3841.0 274.059357 2257097.0 279.959717 3566.0 292.069855 5954.0 315.086731 26585.0 321.96933 24947.0 429.075989 1857483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105176 PEPMASS=322.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-methoxy-4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)chromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CCc4ccccc4C3)cc(=O)oc2c1 INCHI=InChI=1S/C20H19NO3/c1-23-17-6-7-18-16(10-20(22)24-19(18)11-17)13-21-9-8-14-4-2-3-5-15(14)12-21/h2-7,10-11H,8-9,12-13H2,1H3 INCHIAUX=ULPOKEPWRMVWPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105176 SCANS=2742 51.860199 2694.0 72.135132 3177.0 91.054314 12885.0 92.384743 5602.0 103.053703 4924.0 105.069763 152826.0 115.053581 11362.0 117.069687 65516.0 119.085358 169649.0 121.064957 2940.0 129.070099 12773.0 130.065277 27498.0 131.049088 6982.0 131.072708 3268.0 131.085831 3299.0 132.080597 662715.0 133.064499 7198.0 133.088226 23001.0 134.0961 40102.0 135.080627 13751.0 137.059799 24656.0 143.085556 3212.0 144.080704 5739.0 145.064941 15336.0 146.096344 30519.0 147.080292 6670.0 149.059875 22534.0 159.043915 7109.0 160.051849 6544.0 160.075317 41677.0 161.043961 5372.0 161.059372 169627.0 162.090225 4468.0 163.075058 58624.0 164.069916 38099.0 170.095963 20917.0 172.07518 22784.0 173.059631 56336.0 174.090729 6513.0 175.075134 88609.0 176.04657 28514.0 176.070099 39750.0 177.054672 36687.0 189.05452 122488.0 189.07753 19186.0 190.085846 131907.0 191.069946 317132.0 198.090866 43040.0 199.099182 5975.0 201.054398 12957.0 202.086411 6249.0 203.069534 19996.0 204.065994 4007.0 213.054016 6059.0 216.065231 53390.0 218.08075 968804.0 230.080124 13056.0 246.102417 5325.0 276.07132 11766.0 277.121521 26328.0 280.132935 19540.0 293.117645 4089.0 294.148376 36946.0 304.131104 17108.0 305.115936 38480.0 307.119568 4539.0 320.65094 5197.0 322.142883 6609813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105177 PEPMASS=344.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-methoxy-4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)chromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CCc4ccccc4C3)cc(=O)oc2c1 INCHI=InChI=1S/C20H19NO3/c1-23-17-6-7-18-16(10-20(22)24-19(18)11-17)13-21-9-8-14-4-2-3-5-15(14)12-21/h2-7,10-11H,8-9,12-13H2,1H3 INCHIAUX=ULPOKEPWRMVWPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105177 SCANS=2743 52.54208 2465.0 54.51532 2164.0 61.011799 2415.0 81.642998 2143.0 86.138809 2230.0 92.392174 2085.0 106.712097 2223.0 118.668999 3115.0 129.679291 2354.0 155.085388 30684.0 344.125092 365627.0 362.135864 14215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105178 PEPMASS=374.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3ccc(F)cc3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-8-3-10(9-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-6-4-11(19)5-7-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=HFFMHCRKCCPUEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105178 SCANS=2744 53.03894 4536.0 57.07053 3814.0 59.990681 56228.0 68.316818 3439.0 71.99057 95827.0 79.054398 15725.0 86.093292 3733.0 87.001358 68233.0 93.10849 3400.0 98.036263 4389.0 99.446617 4111.0 105.069946 3773.0 109.028503 3585.0 109.064171 4534.0 114.996033 546714.0 122.039673 29174.0 126.031067 19292.0 130.065155 5031.0 131.06871 3826.0 136.201584 4271.0 137.050476 52698.0 139.358078 3570.0 144.080002 4231.0 144.483673 4182.0 146.059753 21564.0 147.063705 17751.0 154.026657 4460.0 155.070435 26086.0 157.076828 5363.0 158.083679 46765.0 159.088699 50149.0 160.094803 23041.0 165.05455 2172823.0 166.012024 137069.0 176.070663 21502.0 177.078293 14851.0 188.070541 68263.0 189.073898 79731.0 208.033707 412226.0 209.02533 7831.0 222.046204 8541.0 236.028503 4533033.0 237.031036 4733.0 238.040207 3421.0 253.064285 53050.0 262.577026 3522.0 328.118622 73408.0 358.064819 40832.0 359.074951 32001.0 373.083405 6345.0 374.096313 10054368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105179 PEPMASS=372.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3ccc(F)cc3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-8-3-10(9-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-6-4-11(19)5-7-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=HFFMHCRKCCPUEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105179 SCANS=2745 50.30283 3001.0 63.961971 42256.0 65.998207 29821.0 70.983276 51254.0 70.986671 2775.0 72.009148 14264.0 74.165901 2871.0 85.786087 3107.0 97.970573 297736.0 113.989143 5496.0 114.973572 7852.0 123.008873 22246.0 123.045242 15844.0 135.036377 158137.0 135.047592 7310.0 136.227081 4945.0 138.985901 96585.0 142.066162 22101.0 143.069626 26034.0 148.040329 74767.0 162.001938 30634.0 166.027405 7718.0 167.016785 4936.0 169.032822 296475.0 170.036194 212263.0 180.99649 6034.0 184.043823 22512.0 185.046768 18517.0 186.056107 13487.0 187.059372 14757.0 192.013107 7474.0 196.019882 165714.0 197.027924 63387.0 199.041214 3715.0 201.996231 4573.0 203.004242 42127.0 205.99147 112600.0 208.010971 51404.0 209.027588 72914.0 209.12088 7256.0 211.043198 140363.0 219.000259 4088.0 220.007187 13555.0 220.031784 7176.0 221.015137 821276.0 222.022934 3755.0 234.014069 28914.0 235.925781 17873.0 236.038605 360603.0 247.018158 12857.0 259.087433 5221.0 262.029114 5003.0 270.048981 25068.0 286.045227 7573.0 298.042786 23931.0 314.040009 18101.0 328.053864 18597.0 341.029358 3706.0 342.035217 572092.0 356.005859 3517.0 356.051056 65710.0 357.058685 506820.0 372.080963 7589306.0 392.292969 3383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105180 PEPMASS=282.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C17H15NO3/c1-21-12-7-8-15-13(10-12)16(19)14(17(20)18-15)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,18,19,20) INCHIAUX=XDEIKTUBWBCMDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105180 SCANS=2746 50.150761 3673.0 55.01825 103257.0 59.590549 9388.0 59.593521 6330.0 64.64373 3445.0 73.941566 4990.0 81.669144 4493.0 86.060303 4367.0 91.054153 129562.0 92.365288 5221.0 97.761993 3931.0 104.27063 4309.0 122.05954 66761.0 136.075516 19179.0 148.076035 15698.0 150.054688 52419.0 158.060242 8920.0 161.046982 17725.0 162.054657 24916.0 176.070328 246240.0 186.054138 21399.0 189.04245 7100.0 192.483932 4859.0 203.312393 15547.0 204.065109 11920452.0 204.82045 20421.0 245.089005 30098.0 264.10083 20599.0 267.087891 21700.0 280.093933 5319.0 280.890717 31262.0 281.101624 5977.0 282.111633 19822296.0 283.340485 31489.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105181 PEPMASS=280.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C17H15NO3/c1-21-12-7-8-15-13(10-12)16(19)14(17(20)18-15)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,18,19,20) INCHIAUX=XDEIKTUBWBCMDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105181 SCANS=2747 68.044724 3067.0 100.158203 2679.0 103.437683 2635.0 118.646843 3129.0 164.546478 2523.0 215.481506 2876.0 237.079666 3087.0 249.767715 2775.0 264.068176 3604.0 265.074554 2162544.0 278.868835 4464.0 280.098022 4180382.0 281.335999 4154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105182 PEPMASS=304.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C17H15NO3/c1-21-12-7-8-15-13(10-12)16(19)14(17(20)18-15)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,18,19,20) INCHIAUX=XDEIKTUBWBCMDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105182 SCANS=2748 61.294689 2533.0 82.384857 2667.0 99.458923 2687.0 135.213638 2406.0 145.287598 2329.0 163.523682 2458.0 187.229034 2297.0 208.882523 5295.0 212.054184 3356.0 226.892975 12328.0 280.865723 17390.0 304.093536 2479267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105183 PEPMASS=561.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C17H15NO3/c1-21-12-7-8-15-13(10-12)16(19)14(17(20)18-15)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,18,19,20) INCHIAUX=XDEIKTUBWBCMDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105183 SCANS=2749 53.27187 2604.0 53.617661 2354.0 68.995628 2465.0 73.952713 2865.0 82.398773 2935.0 104.288818 2619.0 142.797592 2590.0 185.393356 2655.0 189.36792 2636.0 200.819016 2572.0 221.557953 2629.0 265.074219 81091.0 280.097595 317683.0 425.018799 4175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105184 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,2',3'-Trimethoxyflavanone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)OC(c1cccc(OC)c1OC)CC2=O INCHI=InChI=1S/C18H18O5/c1-20-11-7-8-12-14(19)10-17(23-16(12)9-11)13-5-4-6-15(21-2)18(13)22-3/h4-9,17H,10H2,1-3H3 INCHIAUX=NNKKJSANGUCFHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105184 SCANS=2750 65.487869 3513.0 70.874329 3805.0 71.049538 7892.0 82.390381 7966.0 91.053963 5688.0 92.366096 4505.0 95.049187 63144.0 103.054024 23068.0 105.069603 31444.0 107.049049 6652.0 108.020508 8519.0 119.04821 5023.0 120.057732 5186.0 121.064629 18104.0 123.043877 8168.0 131.049149 7628.0 132.056412 4842.0 133.065399 5098.0 135.08049 61172.0 136.015701 6013.0 136.051926 18119.0 136.194199 5212.0 137.059692 239081.0 139.073822 5801.0 148.052063 32286.0 149.059189 70207.0 150.548309 4471.0 150.560791 21046.0 151.038971 15378148.0 151.519424 24182.0 153.054016 8715.0 161.058945 14366.0 163.076248 40573.0 165.054642 22720.0 167.069611 6764.0 169.049438 61896.0 176.046707 750373.0 177.05455 301128.0 177.068466 4644.0 177.072678 5075.0 179.070618 5433.0 187.07309 5178.0 190.390152 4877.0 191.07019 6515516.0 191.754486 5795.0 213.091125 131233.0 215.212036 4663.0 230.092575 15563.0 241.084579 62737.0 245.117615 8783.0 253.086548 5324.0 273.111786 168970.0 281.080811 23746.0 282.088013 18307.0 284.099182 8581.0 285.074463 16990.0 297.11203 8284.0 300.097687 26991.0 315.12207 1869592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105185 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,2',3'-Trimethoxyflavanone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)OC(c1cccc(OC)c1OC)CC2=O INCHI=InChI=1S/C18H18O5/c1-20-11-7-8-12-14(19)10-17(23-16(12)9-11)13-5-4-6-15(21-2)18(13)22-3/h4-9,17H,10H2,1-3H3 INCHIAUX=NNKKJSANGUCFHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105185 SCANS=2751 66.735817 2484.0 66.947731 2080.0 78.583847 2413.0 82.392616 2437.0 92.370361 2308.0 104.27562 3306.0 105.95887 2289.0 142.106628 2557.0 143.61882 2523.0 145.294937 2188.0 193.893417 2595.0 233.268402 2449.0 303.062836 3297.0 304.071167 3204.0 305.341339 2586.0 308.907135 2339.0 337.104553 634618.0 337.233643 82570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105186 PEPMASS=360.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-butoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccccc1N=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H25NO5/c1-5-6-11-26-16-10-8-7-9-15(16)21-20(22)14-12-17(23-2)19(25-4)18(13-14)24-3/h7-10,12-13H,5-6,11H2,1-4H3,(H,21,22) INCHIAUX=YUCWQMUOHHEVTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105186 SCANS=2752 71.177048 2227.0 73.92308 2409.0 76.223747 2534.0 76.292007 2886.0 79.054199 3054.0 124.052299 2951.0 136.209412 3115.0 139.075089 10858.0 152.046921 11032.0 156.041061 5715.0 195.065094 1105415.0 304.117126 3580.0 360.17923 50854.0 360.362396 2963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105187 PEPMASS=382.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-butoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccccc1N=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H25NO5/c1-5-6-11-26-16-10-8-7-9-15(16)21-20(22)14-12-17(23-2)19(25-4)18(13-14)24-3/h7-10,12-13H,5-6,11H2,1-4H3,(H,21,22) INCHIAUX=YUCWQMUOHHEVTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105187 SCANS=2753 65.757248 2203.0 65.795662 2405.0 74.799454 1983.0 77.797607 2497.0 82.391037 3034.0 87.296913 2200.0 91.59539 2247.0 147.094391 2338.0 181.894196 2285.0 208.922546 5245.0 232.523346 2505.0 382.161743 402623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105188 PEPMASS=352.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Di-O-acetyladenosine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(CO)OC(n2cnc3c(N)ncnc32)C1OC(C)=O INCHI=InChI=1S/C14H17N5O6/c1-6(21)23-10-8(3-20)25-14(11(10)24-7(2)22)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14,20H,3H2,1-2H3,(H2,15,16,17) INCHIAUX=OUQFHKYWNKYTTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105188 SCANS=2754 55.299671 3658.0 57.722858 2629.0 69.033867 58423.0 73.047363 3304.0 82.396294 3806.0 84.179337 2876.0 85.028648 1119565.0 97.028481 712172.0 105.188004 3659.0 115.038933 146617.0 118.651497 3396.0 127.038933 299841.0 136.061752 4941867.0 136.20784 3595.0 136.472 3777.0 139.038956 16515.0 157.049194 45924.0 181.069687 3572.0 198.861465 3133.0 212.324722 3189.0 217.070465 671284.0 287.640686 3426.0 352.124542 580422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105189 PEPMASS=374.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Di-O-acetyladenosine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(CO)OC(n2cnc3c(N)ncnc32)C1OC(C)=O INCHI=InChI=1S/C14H17N5O6/c1-6(21)23-10-8(3-20)25-14(11(10)24-7(2)22)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14,20H,3H2,1-2H3,(H2,15,16,17) INCHIAUX=OUQFHKYWNKYTTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105189 SCANS=2755 50.4935 2395.0 50.606319 2047.0 51.33432 2580.0 51.416779 2350.0 55.688438 2518.0 66.552307 2703.0 68.653778 3007.0 72.412323 3046.0 78.473457 2460.0 79.630333 2451.0 82.404312 3079.0 85.028412 5569.0 99.745262 2499.0 136.061813 5986.0 158.043686 58550.0 171.653366 2557.0 239.052979 5936.0 332.095551 3734.0 374.106628 3120581.0 392.117279 14575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105190 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 2-hydroxybenzoate, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COC(=O)c1ccccc1O)CCC2 INCHI=InChI=1S/C18H25NO3/c1-19-11-5-4-9-16(19)14(7-6-12-19)13-22-18(21)15-8-2-3-10-17(15)20/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3/p+1 INCHIAUX=ZOEVRBRMARFYMK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105190 SCANS=2756 52.291618 2873.0 56.470669 3074.0 62.01878 18997.0 63.821751 3189.0 64.014679 12721.0 78.084427 3100.0 82.390053 4014.0 94.176964 3445.0 104.274849 4063.0 121.029938 3923.0 136.194061 3663.0 139.609543 3151.0 139.665466 3831.0 166.158737 36056.0 178.945465 3295.0 183.524689 4735.0 184.169403 5736152.0 223.943558 43930.0 225.939407 46752.0 302.82309 7747.0 304.190155 7888479.0 305.567902 6238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105191 PEPMASS=338.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 2-hydroxybenzoate, iodide CollisionEnergy:102040" [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COC(=O)c1ccccc1O)CCC2 INCHI=InChI=1S/C18H25NO3/c1-19-11-5-4-9-16(19)14(7-6-12-19)13-22-18(21)15-8-2-3-10-17(15)20/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3/p+1 INCHIAUX=ZOEVRBRMARFYMK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105191 SCANS=2757 67.927254 2551.0 70.251747 1988.0 75.631279 2680.0 82.402153 2199.0 104.835327 2081.0 104.84301 2151.0 137.02504 14064.0 156.467148 2444.0 196.525604 2462.0 231.950058 2736.0 288.161255 35373.0 338.154388 50898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105192 PEPMASS=343.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxy late CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)nc(C)c2c(O)nc3cc(OC)c(OC)cc3c12 INCHI=InChI=1S/C18H18N2O5/c1-8-14-16(15(9(2)19-8)18(22)25-5)10-6-12(23-3)13(24-4)7-11(10)20-17(14)21/h6-7H,1-5H3,(H,20,21) INCHIAUX=HCBYVASAEKFPRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105192 SCANS=2758 51.308849 3173.0 53.898659 3272.0 54.261971 3138.0 55.162399 4456.0 58.98732 3580.0 118.663834 4576.0 136.213257 4385.0 251.08075 4264.0 255.074066 35309.0 257.094757 4249.0 267.078278 7264.0 268.082306 5781.0 269.091309 71321.0 270.100891 6395.0 272.079468 5453.0 280.083374 81999.0 283.073517 10832.0 283.108215 29457.0 284.114349 5677.0 285.085205 5269.0 296.082672 6058.0 299.10202 967687.0 300.109406 16140.0 304.48938 4464.0 311.059662 7166.0 311.101685 377146.0 313.081146 806777.0 314.089386 78486.0 325.082581 8681.0 327.063263 20796.0 327.096771 1051633.0 328.104645 1083028.0 341.49588 17503.0 343.128174 17896486.0 344.773285 22038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105193 PEPMASS=341.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxy late CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)nc(C)c2c(O)nc3cc(OC)c(OC)cc3c12 INCHI=InChI=1S/C18H18N2O5/c1-8-14-16(15(9(2)19-8)18(22)25-5)10-6-12(23-3)13(24-4)7-11(10)20-17(14)21/h6-7H,1-5H3,(H,20,21) INCHIAUX=HCBYVASAEKFPRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105193 SCANS=2759 86.309723 2258.0 88.419662 2588.0 116.154221 2942.0 118.685638 3017.0 250.308289 2985.0 283.035797 3802.0 283.072266 126725.0 311.067322 194952.0 325.081665 4142.0 326.090729 334745.0 341.114136 625875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105194 PEPMASS=328.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[5-methyl-2-(methylethyl)cyclohexyl]carbonylamino}butane-1,4-dioat e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(O)C1CC(C)CCC1C(C)C)C(=O)OC INCHI=InChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20) INCHIAUX=LMYZZFMHOYGRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105194 SCANS=2760 53.039051 3607.0 55.0546 77478.0 55.182152 2462.0 57.07029 367709.0 60.044819 2940.0 69.070152 187372.0 71.085716 29951.0 76.002647 2626.0 80.694511 2763.0 81.070038 356219.0 83.085663 2379421.0 88.039261 11685.0 89.852547 3183.0 97.101097 243774.0 101.450989 2842.0 102.054764 235796.0 104.298531 3218.0 130.049759 5137.0 139.147873 1586741.0 162.075745 840785.0 167.14267 170174.0 196.514542 3218.0 268.190002 49560.0 296.184753 327089.0 310.199371 13037.0 328.210785 964757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105195 PEPMASS=350.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[5-methyl-2-(methylethyl)cyclohexyl]carbonylamino}butane-1,4-dioat e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(O)C1CC(C)CCC1C(C)C)C(=O)OC INCHI=InChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20) INCHIAUX=LMYZZFMHOYGRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105195 SCANS=2761 69.67672 2742.0 69.861198 2719.0 82.413429 3229.0 89.836273 2677.0 104.304413 2789.0 136.233719 3282.0 149.626877 3181.0 157.998734 3522.0 160.190231 3165.0 204.780884 3348.0 209.812561 6919.0 348.503967 3782.0 350.192719 5890367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105196 PEPMASS=300.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-(methoxycarbonylamino)benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1N=C(O)OC INCHI=InChI=1S/C13H17NO7/c1-17-8-6-7(12(15)20-4)9(14-13(16)21-5)11(19-3)10(8)18-2/h6H,1-5H3,(H,14,16) INCHIAUX=SIACYYUWRAZSCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105196 SCANS=2762 50.052879 2802.0 50.826092 2306.0 54.838348 2674.0 87.5495 2663.0 100.638802 2792.0 165.041687 3701.0 180.02919 25423.0 180.06514 38309.0 192.029037 56901.0 193.037292 19587.0 208.059967 15045.0 210.661346 3456.0 221.030899 5294.0 236.054916 4990198.0 239.042282 3587.0 254.065826 6851.0 268.081024 1259469.0 276.900757 3649.0 279.995636 3226.0 296.112946 10721.0 300.105011 4314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105197 PEPMASS=322.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-(methoxycarbonylamino)benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1N=C(O)OC INCHI=InChI=1S/C13H17NO7/c1-17-8-6-7(12(15)20-4)9(14-13(16)21-5)11(19-3)10(8)18-2/h6H,1-5H3,(H,14,16) INCHIAUX=SIACYYUWRAZSCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105197 SCANS=2763 85.621262 2692.0 116.37159 3291.0 130.104141 3052.0 212.530121 2808.0 290.062805 105892.0 307.068359 3515.0 322.089111 2939812.0 340.097107 20730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105198 PEPMASS=368.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-iodopyrazolyl)-1-(2-1,2,3,4-tetrahydroisoquinolyl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1cc(I)cn1)N1CCc2ccccc2C1 INCHI=InChI=1S/C14H14IN3O/c15-13-7-16-18(9-13)10-14(19)17-6-5-11-3-1-2-4-12(11)8-17/h1-4,7,9H,5-6,8,10H2 INCHIAUX=DMIUIXMHIWLSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105198 SCANS=2764 80.037209 37774.0 81.044823 37806.0 82.052711 5788.0 91.05442 21053.0 93.069977 15545.0 95.322701 3259.0 104.062309 5778.0 105.069969 76032.0 110.827301 3674.0 112.026688 34067.0 115.05423 84220.0 116.06218 4703.0 117.062408 14778.0 117.069847 643056.0 119.085373 54838.0 129.069687 68692.0 130.065231 108564.0 131.072983 78587.0 132.08078 1931003.0 134.096375 717831.0 134.108826 8128.0 135.080307 25403.0 144.080917 18786.0 145.07695 7168.0 145.088638 116916.0 146.09639 1257312.0 156.080704 52698.0 156.516937 5226.0 169.076401 4511.0 173.083405 37688.0 174.091309 496042.0 178.93541 6179.0 179.931656 3919.0 183.091843 4613.0 196.099838 7786.0 206.941284 2297244.0 212.118011 6829.0 215.117126 4873.0 222.101532 4227.0 234.936493 17553.0 240.113495 25638.0 241.120346 28180.0 247.968521 6346.0 257.980347 5882.0 263.961792 30224.0 311.003052 18537.0 340.031769 8661.0 350.013641 26978.0 366.207642 15993.0 368.025085 12490137.0 369.859497 13770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105199 PEPMASS=390.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-iodopyrazolyl)-1-(2-1,2,3,4-tetrahydroisoquinolyl)ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1cc(I)cn1)N1CCc2ccccc2C1 INCHI=InChI=1S/C14H14IN3O/c15-13-7-16-18(9-13)10-14(19)17-6-5-11-3-1-2-4-12(11)8-17/h1-4,7,9H,5-6,8,10H2 INCHIAUX=DMIUIXMHIWLSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105199 SCANS=2765 51.055672 2622.0 54.94038 2735.0 57.737339 3073.0 65.17012 3313.0 65.52005 3241.0 78.896759 3648.0 92.377449 4336.0 102.756317 2755.0 104.284126 2959.0 165.054596 13576.0 288.415955 3447.0 390.006989 5738635.0 408.017456 20520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105200 PEPMASS=313.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105200 SCANS=2766 73.955963 47369.0 92.377968 70988.0 104.287613 62971.0 118.658737 54268.0 121.203873 63842.0 135.008545 409726.0 153.018631 68977.0 162.032806 69163.0 209.732773 72967.0 211.040237 89167.0 227.034195 87016.0 239.03537 210637.0 255.029846 4907822.0 268.037933 496641.0 269.045685 7513905.0 281.045471 250747.0 283.024963 50914620.0 297.040405 15360119.0 298.04834 53072960.0 311.651672 66220.0 313.071838 202230160.0 314.532288 68640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105201 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105201 SCANS=2767 74.682632 5087.0 78.763702 26300.0 79.021767 5551.0 82.935944 5177.0 86.032677 6000.0 107.04966 6647.0 110.036278 7677.0 115.749527 6260.0 118.471199 5213.0 121.028313 107281.0 123.043953 832412.0 134.036316 9122.0 135.043976 36458.0 136.052109 8116.0 137.0233 601466.0 137.059692 292757.0 138.067352 65678.0 146.035904 75269.0 149.023132 195851.0 150.905884 5578.0 151.074951 42637.0 162.031372 63349.0 163.038696 70156.0 165.019394 43540.0 165.05452 267691.0 165.069397 10356.0 167.033829 25827.0 173.024521 9474.0 177.05423 8374.0 178.026062 148346.0 179.033554 25903.0 191.07077 11314.0 193.013702 101514.0 199.07605 30789.0 208.035065 8203.0 212.199799 47041.0 213.053787 8834.0 225.055084 7484.0 226.062042 39867.0 227.069458 50324.0 229.047516 7117.0 240.042648 11653.0 241.050034 10779.0 243.063492 11296.0 253.047974 125209.0 254.056641 273843.0 255.064514 351870.0 256.073303 69869.0 257.043884 46502.0 257.079224 11297.0 259.096832 116947.0 265.047668 12755.0 268.034424 21765.0 269.043976 61706.0 270.048065 9159.0 271.059387 910214.0 272.069336 85039.0 273.926208 9391.0 281.044037 309738.0 282.051849 1016667.0 283.059387 630019.0 284.0672 241792.0 285.038605 293448.0 286.046753 199080.0 286.083527 65768.0 297.038086 38904.0 297.076904 23734.0 298.079559 8913.0 299.054474 4699232.0 300.062164 1458245.0 314.078796 11668.0 315.085663 46434980.0 316.563477 12067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105202 PEPMASS=313.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105202 SCANS=2768 51.690441 2290.0 53.055649 2094.0 60.848751 2051.0 68.323273 1888.0 82.403503 2597.0 83.195282 2051.0 86.897797 2104.0 92.382294 2805.0 116.036118 2254.0 174.955963 4867.0 176.960648 10345.0 178.207047 2273.0 182.868912 2158.0 192.724365 2445.0 269.047211 9680.0 283.024963 59821.0 297.041504 17106.0 298.048157 95911.0 312.911438 13703.0 313.07196 340859.0 467.069702 2589.0 480.47644 2449.0 649.360718 2570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105203 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105203 SCANS=2769 60.537071 3681.0 61.942619 3033.0 69.815086 3323.0 81.333214 3830.0 82.395111 5620.0 92.374657 3632.0 106.948418 3741.0 121.028267 31152.0 123.044022 226227.0 135.043961 6698.0 137.023315 175272.0 137.059723 85557.0 138.067169 8502.0 146.035812 18657.0 146.781769 3424.0 149.023483 60245.0 151.074921 16760.0 162.03067 19103.0 163.0383 15110.0 165.018036 16540.0 165.041138 3393.0 165.054993 65282.0 167.034058 4507.0 178.026413 44977.0 190.024857 3679.0 191.070465 3474.0 193.013275 30641.0 212.199768 33795.0 226.062653 8304.0 227.068527 7786.0 242.055817 5711.0 243.062805 6153.0 253.048843 39527.0 254.056808 76364.0 255.06514 99588.0 256.073395 24139.0 257.045044 6925.0 259.098694 31973.0 265.048004 6398.0 269.043213 15387.0 271.059845 256433.0 272.068665 25903.0 273.925476 22999.0 281.04422 71516.0 282.052063 291738.0 283.024506 8467.0 283.059631 185271.0 284.0672 84554.0 285.039001 85179.0 286.046875 58351.0 286.084229 16805.0 291.935242 4630.0 297.039703 8763.0 299.054749 1362322.0 300.062592 408999.0 313.646362 17477.0 314.080292 6411.0 315.085999 14327515.0 316.53418 15220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105204 PEPMASS=627.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105204 SCANS=2770 54.68214 2917.0 55.261009 3195.0 56.577942 3078.0 63.57922 3416.0 65.358124 3194.0 104.674278 3639.0 106.762947 3242.0 152.493027 3378.0 185.396606 3506.0 237.841782 3666.0 255.030655 20149.0 265.015442 2839.0 269.045166 50590.0 283.024689 305112.0 297.040344 95964.0 298.048218 608029.0 313.071869 2608366.0 539.178955 3349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105205 PEPMASS=337.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105205 SCANS=2771 60.043819 2290.0 101.003067 2652.0 104.269249 2833.0 122.510033 2441.0 125.709846 2967.0 186.191467 2547.0 209.011734 2624.0 210.015335 4720.0 210.519928 4387.0 212.360138 3063.0 296.032043 6376.0 313.038147 10496.0 314.041595 60703.0 322.040894 3974.0 331.04892 22801.0 332.008209 5944.0 332.05191 140555.0 337.067719 2397611.0 337.236664 57779.0 350.063568 27024.0 355.072998 22413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105206 PEPMASS=627.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105206 SCANS=2772 50.308651 2800.0 67.765121 2986.0 71.466682 2671.0 73.956772 2726.0 82.402763 3145.0 87.073738 2514.0 94.730583 3429.0 99.829712 3153.0 103.860947 3289.0 119.608398 2993.0 155.614578 3138.0 235.534882 3268.0 255.029999 4733.0 269.044403 20980.0 283.025146 125977.0 297.040283 37470.0 298.018036 3407.0 298.048218 235016.0 313.072021 1158013.0 335.163544 2882.0 361.340881 2836.0 453.447449 3616.0 586.400879 3057.0 613.197327 3566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105207 PEPMASS=393.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperaziny l)propanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(c1cc(OC)c(O)c(OC)c1)(N1CCNC(C)C1)C(F)(F)F INCHI=InChI=1S/C17H23F3N2O5/c1-10-9-22(6-5-21-10)16(15(24)27-4,17(18,19)20)11-7-12(25-2)14(23)13(8-11)26-3/h7-8,10,21,23H,5-6,9H2,1-4H3 INCHIAUX=IBEHLLZABMFSQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105207 SCANS=2773 52.95182 3477.0 56.0499 9179.0 56.597519 3727.0 57.287201 3532.0 58.065529 229190.0 66.186157 4689.0 67.054611 4421.0 81.014816 8041.0 84.080856 139035.0 85.076027 37770.0 85.712273 4026.0 86.133827 4184.0 91.054131 4683.0 99.091721 51729.0 100.099953 4218.0 101.107224 12109876.0 108.057114 43413.0 109.044937 5595.0 121.028137 30575.0 127.035423 6677.0 135.043701 54867.0 141.050873 4386.0 143.030716 9032.0 149.023468 33657.0 155.029892 9191.0 155.050369 7376.0 157.045364 30144.0 159.024536 4921.0 163.03653 15309.0 164.046524 299068.0 165.034714 6249.0 173.020386 25383.0 175.036118 26151.0 177.050903 7058.0 181.0495 8177.0 185.040833 49389.0 188.007996 5960.0 189.052155 20335.0 190.022842 7543.0 191.031525 5297.0 198.011887 26429.0 201.015793 57295.0 202.023392 5752.0 204.002197 24339.0 205.046646 710487.0 213.035278 67006.0 213.470428 4337.0 215.03006 4323.0 217.046844 15696.0 218.017868 108958.0 219.026047 36450.0 224.067047 9908.0 229.010818 5572.0 231.026123 5979.0 233.041321 345878.0 235.056503 8693.0 246.01181 34524.0 247.021393 22399.0 250.044479 27295.0 261.036285 3773448.0 262.04361 44039.0 262.105499 4183.0 263.017242 6088.0 265.068054 49004.0 278.038879 45871.0 293.062286 6684915.0 375.152496 4873.0 393.16214 1656703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105208 PEPMASS=429.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,4,5-trimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}eth yl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-15(26)24-10-12-31-18-9-5-7-16-8-6-11-25(21(16)18)23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h5,7,9,13-14H,6,8,10-12H2,1-4H3,(H,24,26) INCHIAUX=ASXFZLSENPKCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105208 SCANS=2774 65.038834 3987.0 75.044434 5219.0 79.054482 32204.0 81.033836 4488.0 81.070129 16351.0 86.060257 932471.0 89.104828 3463.0 89.778053 3739.0 95.049271 4065.0 104.282677 3763.0 105.485077 3269.0 109.064659 23264.0 111.080582 7314.0 113.023521 4762.0 118.65554 3606.0 122.036186 15348.0 124.052429 30289.0 128.046814 25436.0 139.075317 91133.0 141.018234 29436.0 143.07103 4698.0 148.041061 3955.0 148.0755 24590.0 150.65332 3142.0 152.046463 88615.0 156.04158 53414.0 167.070679 3600.0 176.07048 43591.0 176.106934 361621.0 180.041138 4568.0 185.080688 19221.0 195.065094 7093083.0 197.714981 3895.0 217.132935 93971.0 233.12767 19383.0 238.107803 7170.0 331.298859 3131.0 344.148682 517366.0 387.185608 5530.0 429.201416 1132345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105209 PEPMASS=451.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,4,5-trimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}eth yl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-15(26)24-10-12-31-18-9-5-7-16-8-6-11-25(21(16)18)23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h5,7,9,13-14H,6,8,10-12H2,1-4H3,(H,24,26) INCHIAUX=ASXFZLSENPKCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105209 SCANS=2775 73.955063 3975.0 82.403137 3211.0 86.060272 10519.0 87.092972 2767.0 92.379913 4254.0 115.366112 2995.0 117.099991 2815.0 118.657021 2740.0 170.057419 92868.0 171.065262 28194.0 203.277557 2970.0 209.48497 2704.0 209.582962 2806.0 210.681839 2813.0 255.108521 4272.0 256.117584 72605.0 326.138214 83292.0 334.102997 8879.0 347.115448 5644.0 365.123138 19031.0 366.130493 74734.0 411.18988 4526.0 421.137695 12796.0 433.174744 4734.0 436.085876 3115.0 451.183228 4074159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105210 PEPMASS=473.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,4,5-trimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}eth yl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-15(26)24-10-12-31-18-9-5-7-16-8-6-11-25(21(16)18)23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h5,7,9,13-14H,6,8,10-12H2,1-4H3,(H,24,26) INCHIAUX=ASXFZLSENPKCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105210 SCANS=2776 50.472191 2579.0 50.63131 2283.0 73.207527 2736.0 73.961304 3258.0 82.408577 2633.0 92.525803 2453.0 104.295723 2590.0 108.267097 2567.0 118.666527 2301.0 121.810539 2282.0 141.474884 2958.0 200.881714 4677.0 208.668365 2536.0 336.860687 2733.0 373.910675 2714.0 454.970551 3012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105211 PEPMASS=220.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methyl-3-nitrochromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c([N+](=O)[O-])c(O)c2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-7-6(4-5)9(12)8(11(14)15)10(13)16-7/h2-4,12H,1H3 INCHIAUX=KUALEWXMXRPRRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105211 SCANS=2777 62.989849 2051.0 63.425129 2197.0 64.788383 2172.0 70.620392 2068.0 71.841888 2531.0 73.059196 2089.0 116.475937 2428.0 126.844772 2108.0 161.857742 9435.0 219.84552 35390.0 220.025284 915143.0 237.844894 2460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105212 PEPMASS=222.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methyl-3-nitrochromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c([N+](=O)[O-])c(O)c2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-7-6(4-5)9(12)8(11(14)15)10(13)16-7/h2-4,12H,1H3 INCHIAUX=KUALEWXMXRPRRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105212 SCANS=2778 51.02375 5422.0 53.03915 156070.0 53.997871 2452.0 55.01862 11560.0 56.001129 2040.0 65.039047 3212.0 69.99279 68333.0 71.898163 2227.0 73.950249 2519.0 77.039169 12153.0 78.04686 33949.0 81.033974 21352.0 89.038841 328427.0 90.034119 2350.0 90.046806 2966.0 93.337601 2264.0 95.049347 59935.0 96.044853 12598.0 102.04673 9885.0 104.049568 267647.0 105.033867 15248.0 105.044724 18990.0 106.04174 3469.0 106.174591 2417.0 107.049179 6008.0 116.04953 124569.0 130.065994 3207.0 132.044739 15028.0 134.03624 58866.0 134.060562 12001.0 135.044235 2475.0 136.208237 2587.0 152.046997 14513.0 160.039398 101699.0 192.041534 31072.0 192.138412 4328.0 198.978851 4665.0 204.029236 1266851.0 209.387177 4038.0 222.039627 143973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105213 PEPMASS=244.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methyl-3-nitrochromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c([N+](=O)[O-])c(O)c2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-7-6(4-5)9(12)8(11(14)15)10(13)16-7/h2-4,12H,1H3 INCHIAUX=KUALEWXMXRPRRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105213 SCANS=2779 63.612228 2109.0 66.850349 2364.0 86.144379 2198.0 87.85218 2146.0 92.381729 2095.0 104.288429 2568.0 131.10405 2081.0 221.013596 2351.0 244.021515 144059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105214 PEPMASS=402.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-fluorophenyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc12 INCHI=InChI=1S/C20H20FN3O3S/c1-14-12-20(25)22-18-7-6-15(13-16(14)18)28(26,27)24-10-8-23(9-11-24)19-5-3-2-4-17(19)21/h2-7,12-13H,8-11H2,1H3,(H,22,25) INCHIAUX=HZNDOLRMRMFXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105214 SCANS=2780 56.04998 21214.0 56.062778 3325.0 60.216541 2934.0 62.039989 3234.0 63.575699 3079.0 73.944099 3224.0 104.273308 3771.0 106.06488 6122.0 124.055748 19829.0 125.063316 13923.0 130.064804 23943.0 132.044434 3924.0 132.068207 6292.0 134.059769 14061.0 138.071289 2936099.0 150.071198 15856.0 151.067719 3469.0 152.086578 4166.0 158.05983 21523.0 160.074875 26536.0 162.054947 7501.0 165.081497 4414.0 174.054657 41505.0 176.070618 43588.0 177.082001 5503.0 178.089905 4393.0 179.097717 292166.0 180.10556 1582229.0 181.113647 33545.0 182.116791 26062.0 185.375473 3343.0 186.066208 5917.0 191.057526 36346.0 207.231766 3594.0 213.466156 4318.0 221.019287 17124.0 222.021286 73697.0 224.037918 3708.0 231.986145 2951.0 243.059372 23931.0 402.127594 5613244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105215 PEPMASS=400.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-fluorophenyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc12 INCHI=InChI=1S/C20H20FN3O3S/c1-14-12-20(25)22-18-7-6-15(13-16(14)18)28(26,27)24-10-8-23(9-11-24)19-5-3-2-4-17(19)21/h2-7,12-13H,8-11H2,1H3,(H,22,25) INCHIAUX=HZNDOLRMRMFXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105215 SCANS=2781 50.490269 2698.0 51.9627 2406.0 52.400639 2686.0 54.663342 2740.0 79.957153 42742.0 90.344757 2748.0 91.711823 2861.0 92.375053 3105.0 98.071373 2349.0 108.045448 3017.0 126.036827 2841.0 132.045319 3199.0 133.052979 2840.0 158.061111 12077.0 160.040405 318357.0 161.047806 11101.0 173.048203 281584.0 178.68158 2544.0 188.035034 6649.0 218.013077 3098.0 219.004181 4353.0 220.007004 5488.0 221.015991 15681.0 222.022766 6682.0 306.105774 3350.0 400.114014 2446277.0 402.217102 3872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105216 PEPMASS=801.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-fluorophenyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc12 INCHI=InChI=1S/C20H20FN3O3S/c1-14-12-20(25)22-18-7-6-15(13-16(14)18)28(26,27)24-10-8-23(9-11-24)19-5-3-2-4-17(19)21/h2-7,12-13H,8-11H2,1H3,(H,22,25) INCHIAUX=HZNDOLRMRMFXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105216 SCANS=2782 73.057114 3072.0 99.31575 3515.0 104.286812 4244.0 118.653214 3388.0 160.040161 19308.0 173.048203 21549.0 400.113831 307991.0 453.297485 3684.0 497.16861 3586.0 540.390686 3384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105217 PEPMASS=368.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-trimethoxyphenyl 2,2,4-trimethyl(1,2-dihydroquinolyl) ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2c3ccccc3C(C)=CC2(C)C)cc(OC)c1OC INCHI=InChI=1S/C22H25NO4/c1-14-13-22(2,3)23(17-10-8-7-9-16(14)17)21(24)15-11-18(25-4)20(27-6)19(12-15)26-5/h7-13H,1-6H3 INCHIAUX=DXGWGJHXOGEAPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105217 SCANS=2783 64.550728 2750.0 69.033638 3838.0 75.044533 4119.0 79.054466 24024.0 81.070183 15088.0 96.057343 4358.0 109.028664 4073.0 109.064972 21566.0 111.080353 4707.0 113.023514 4941.0 113.059761 3579.0 122.03624 12015.0 124.051552 15077.0 128.046509 22119.0 130.03772 3469.0 136.192627 3467.0 139.075287 68171.0 141.018509 21597.0 143.070404 3353.0 151.039902 3195.0 152.046814 60319.0 154.062073 5630.0 156.04184 29522.0 167.069962 4786.0 169.084854 3066.0 170.878021 3104.0 180.040451 4086.0 184.036774 5191.0 185.08046 10112.0 195.065048 5112216.0 200.107635 6498.0 220.61058 3127.0 253.334091 2742.0 312.081451 6747.0 312.122375 200278.0 368.184814 220709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105218 PEPMASS=735.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-trimethoxyphenyl 2,2,4-trimethyl(1,2-dihydroquinolyl) ketone CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2c3ccccc3C(C)=CC2(C)C)cc(OC)c1OC INCHI=InChI=1S/C22H25NO4/c1-14-13-22(2,3)23(17-10-8-7-9-16(14)17)21(24)15-11-18(25-4)20(27-6)19(12-15)26-5/h7-13H,1-6H3 INCHIAUX=DXGWGJHXOGEAPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105218 SCANS=2784 72.322861 3582.0 128.046738 3907.0 128.060165 4086.0 139.074966 6462.0 141.01825 3901.0 152.046783 7876.0 156.041077 4163.0 195.065125 1633443.0 233.310272 3412.0 303.193054 4235.0 312.121704 55195.0 368.185211 821521.0 381.56308 3605.0 474.252472 3381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105219 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105219 SCANS=2785 63.023682 4750.0 65.002937 25478.0 66.745247 2397.0 83.013603 29432.0 92.384064 3297.0 92.391167 2757.0 93.034599 28237.0 104.289902 2854.0 107.013992 72303.0 119.050362 277469.0 125.024643 15061.0 136.214127 2757.0 140.782867 2567.0 145.029694 12141.0 151.003799 810993.0 156.590485 2394.0 161.060349 5289.0 165.019302 19368.0 169.014557 17669.0 177.019684 32669.0 183.398346 2246.0 185.060883 23422.0 187.040192 23701.0 202.961716 3745.0 213.016769 5427.0 215.302765 3225.0 227.070862 50454.0 229.052826 4134.0 271.061401 1393441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105220 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105220 SCANS=2786 52.589111 2433.0 60.509708 2529.0 63.023621 15528.0 65.002907 29593.0 73.954399 3143.0 83.013687 30202.0 92.375847 4059.0 93.034538 81436.0 104.28624 2781.0 107.013924 115617.0 119.050346 317639.0 125.024673 12204.0 126.412323 2407.0 145.029984 5821.0 151.003784 667576.0 165.019714 23135.0 169.014236 16559.0 177.003021 4824.0 177.019379 88897.0 185.060669 11684.0 187.040329 4336.0 199.000671 2664.0 200.915588 2348.0 202.962631 4217.0 203.072571 3281.0 211.183365 3347.0 227.07135 19759.0 271.061401 1680655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105221 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105221 SCANS=2787 53.291962 2928.0 57.992069 3221.0 67.018471 7204.0 71.524498 3148.0 74.336067 2980.0 82.395157 3258.0 91.054527 18335.0 95.049179 7558.0 104.279716 6064.0 107.04911 67002.0 111.007591 7847.0 116.74752 3418.0 119.049156 193930.0 121.028481 14819.0 121.064827 16958.0 123.043999 144523.0 123.475227 3284.0 137.038437 4453.0 147.044083 2409578.0 151.039337 47377.0 153.01825 3754082.0 155.033691 4412.0 161.059341 3495.0 163.074936 5899.0 171.028732 121890.0 175.094589 3714.0 179.033508 55132.0 189.055084 51410.0 207.065369 20715.0 213.056213 3832.0 231.064774 41011.0 238.449005 5895.0 255.064407 31190.0 273.075439 10351600.0 274.244568 5601.0 290.899261 4655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105222 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105222 SCANS=2788 61.82497 2963.0 63.03619 2958.0 66.420013 2798.0 67.018257 5890.0 68.99765 4757.0 73.946373 4006.0 80.852821 3251.0 82.392761 3125.0 91.05439 17345.0 93.697182 3826.0 95.049118 15409.0 103.186653 3824.0 107.049011 55238.0 111.007896 6294.0 111.654938 2966.0 119.049072 174348.0 119.058823 5797.0 121.028343 16256.0 121.064636 19413.0 123.043907 114882.0 129.018829 4494.0 147.043976 2046051.0 151.038956 39545.0 153.018143 3361406.0 163.076538 4913.0 171.028687 77102.0 179.033249 44404.0 189.054779 51103.0 207.065125 14020.0 231.065552 28670.0 238.447937 6170.0 255.06485 30203.0 273.075348 9291050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105223 PEPMASS=543.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105223 SCANS=2789 82.621948 2710.0 84.744293 2927.0 92.383759 3089.0 104.289268 3052.0 127.975922 2385.0 141.865967 2547.0 151.003342 5696.0 157.303192 3187.0 168.404541 2682.0 271.061188 50917.0 281.734406 2921.0 338.86026 3078.0 469.192963 3044.0 474.833038 4017.0 500.858643 2924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105224 PEPMASS=543.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105224 SCANS=2790 53.49157 2255.0 70.2938 2564.0 81.475517 2448.0 151.003479 2639.0 271.061554 17596.0 286.312897 2436.0 302.043152 2593.0 406.845886 4608.0 434.149475 2797.0 474.832184 5125.0 509.827728 3177.0 543.047302 6054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105225 PEPMASS=363.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="({1-[(2-methylphenyl)methyl]pyrazol-4-yl}amino)-2-1,2,3,4-tetrahydroisoquinoly lmethane-1-thione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1Cn1cc(N=C(S)N2CCc3ccccc3C2)cn1 INCHI=InChI=1S/C21H22N4S/c1-16-6-2-3-8-18(16)14-25-15-20(12-22-25)23-21(26)24-11-10-17-7-4-5-9-19(17)13-24/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,26) INCHIAUX=GDOFNNVIOAJROQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105225 SCANS=2791 51.578251 3366.0 53.039101 5010.0 56.666248 3009.0 66.490677 3274.0 66.740501 3806.0 77.038551 5799.0 79.054604 55346.0 82.393944 4507.0 90.976624 5899.0 95.049156 3279.0 100.48632 3700.0 103.054283 43250.0 104.792641 3381.0 105.069901 5721751.0 117.069862 70481.0 118.646881 3629.0 132.080643 92913.0 134.09639 1413019.0 138.011978 72922.0 142.064926 33491.0 158.964798 4733.0 160.075562 87006.0 176.05275 797785.0 189.296951 3680.0 205.078186 4314.0 210.924973 3321.0 225.053818 3712.0 225.112717 21737.0 226.952332 4436.0 230.074478 1390109.0 238.158798 36680.0 258.091766 8171.0 259.100311 48667.0 362.800415 28325.0 363.16333 4264624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105226 PEPMASS=361.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="({1-[(2-methylphenyl)methyl]pyrazol-4-yl}amino)-2-1,2,3,4-tetrahydroisoquinoly lmethane-1-thione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1Cn1cc(N=C(S)N2CCc3ccccc3C2)cn1 INCHI=InChI=1S/C21H22N4S/c1-16-6-2-3-8-18(16)14-25-15-20(12-22-25)23-21(26)24-11-10-17-7-4-5-9-19(17)13-24/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,26) INCHIAUX=GDOFNNVIOAJROQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105226 SCANS=2792 57.975201 137572.0 60.54221 2880.0 63.244289 2636.0 71.011887 2281.0 71.135406 2396.0 73.959373 2820.0 75.081459 2264.0 81.03286 23804.0 81.391769 2667.0 88.503593 2466.0 92.386299 3624.0 101.262604 2926.0 104.296501 4066.0 106.028458 2596.0 118.666763 2540.0 122.98951 16329.0 123.997093 100205.0 136.225861 2925.0 174.037979 38765.0 185.545883 2634.0 196.087677 94821.0 199.076233 14200.0 208.451233 14207.0 254.986404 32949.0 256.078522 60352.0 303.24054 5955.0 320.978577 29161.0 340.98291 29227.0 360.987122 48520.0 361.149231 2381334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105227 PEPMASS=385.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="({1-[(2-methylphenyl)methyl]pyrazol-4-yl}amino)-2-1,2,3,4-tetrahydroisoquinoly lmethane-1-thione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1Cn1cc(N=C(S)N2CCc3ccccc3C2)cn1 INCHI=InChI=1S/C21H22N4S/c1-16-6-2-3-8-18(16)14-25-15-20(12-22-25)23-21(26)24-11-10-17-7-4-5-9-19(17)13-24/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,26) INCHIAUX=GDOFNNVIOAJROQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105227 SCANS=2793 54.87019 2680.0 82.965736 2451.0 92.382607 3448.0 105.069458 6744.0 118.66037 3489.0 156.078201 18611.0 157.980331 2771.0 209.207794 5574.0 209.230164 5911.0 252.056107 462632.0 293.083313 10585.0 303.201111 5418.0 329.175537 15584.0 385.14505 3112808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105228 PEPMASS=397.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="({1-[(2-methylphenyl)methyl]pyrazol-4-yl}amino)-2-1,2,3,4-tetrahydroisoquinoly lmethane-1-thione CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1Cn1cc(N=C(S)N2CCc3ccccc3C2)cn1 INCHI=InChI=1S/C21H22N4S/c1-16-6-2-3-8-18(16)14-25-15-20(12-22-25)23-21(26)24-11-10-17-7-4-5-9-19(17)13-24/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,26) INCHIAUX=GDOFNNVIOAJROQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105228 SCANS=2794 51.975422 2148.0 53.300129 2651.0 53.489269 2441.0 54.370659 2326.0 57.975239 5698.0 61.076241 2416.0 68.995377 2822.0 69.20636 1988.0 90.933311 11767.0 105.499878 2296.0 112.985603 10929.0 123.997414 5582.0 134.104874 2935.0 136.237167 2511.0 150.441498 2336.0 168.98877 4747.0 192.928909 15227.0 209.163223 11892.0 256.07785 2917.0 258.585907 2735.0 260.914551 3178.0 280.982208 12314.0 290.985138 2744.0 298.889984 2507.0 303.241058 4540.0 310.973358 2258.0 328.905518 2861.0 328.981323 2764.0 330.981476 3114.0 336.972717 4022.0 356.977905 12194.0 361.149109 261180.0 376.979584 12317.0 396.973785 54662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105229 PEPMASS=535.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-2-pentanoyl-5-phenylc yclohex-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,36-37H,3-4,15,18-21,23H2,1-2H3 INCHIAUX=URTDJWMAWZTAIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105229 SCANS=2795 52.2915 3754.0 52.64772 3664.0 54.853451 4017.0 65.039108 15671.0 91.054321 1080595.0 103.05423 8745.0 117.069733 270184.0 119.085114 4468.0 122.059883 7370.0 130.065247 3708.0 131.048981 19145.0 131.085693 4485.0 132.080719 7961.0 144.08107 28440.0 144.650818 4391.0 145.088333 99145.0 146.059662 17908.0 146.09639 5544.0 147.067749 7891.0 148.075409 16055.0 159.068054 19019.0 159.310562 4442.0 160.07547 393479.0 161.083405 25479.0 162.090378 9424.0 172.075653 56142.0 173.083328 1556358.0 174.091141 1460655.0 186.090897 121607.0 188.106689 159782.0 188.125046 6850.0 200.106583 81470.0 201.114975 18394.0 207.105179 9050.0 210.090881 5407.0 212.106705 22486.0 220.075699 7068.0 228.100952 7532.0 234.09108 8582.0 235.099838 7875.0 236.10405 7430.0 236.113693 8786.0 236.142853 264210.0 238.122406 9455.0 239.130707 29637.0 240.138245 5285.0 249.114471 47776.0 250.121902 41659.0 252.138199 19637.0 254.153503 242547.0 264.137817 4873729.0 265.133698 5011.0 266.15451 19115.0 268.169525 5024.0 270.14917 19153.0 272.163879 145057.0 278.153381 329901.0 284.16507 43574.0 314.221191 5044.0 330.190063 5903.0 331.388733 4602.0 362.213074 8815.0 369.161163 22170.0 383.174286 10444.0 411.205566 7298.0 426.22702 33336.0 427.238831 40755.0 443.235077 10301.0 451.237274 5119799.0 517.285339 142684.0 535.294861 8063149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105230 PEPMASS=557.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-2-pentanoyl-5-phenylc yclohex-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,36-37H,3-4,15,18-21,23H2,1-2H3 INCHIAUX=URTDJWMAWZTAIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105230 SCANS=2796 56.780251 3412.0 82.407547 3990.0 86.849762 3555.0 93.969254 3285.0 132.38446 3510.0 136.516968 3407.0 147.208221 3498.0 160.075745 3331.0 173.083969 6111.0 182.057587 50317.0 195.065323 15114.0 224.067337 23699.0 238.084869 4575.0 243.791763 3339.0 249.076431 8482.0 250.083527 279992.0 262.082642 18077.0 264.098846 219276.0 277.119049 45982.0 292.129608 50479.0 293.137726 6162.0 294.146027 66004.0 306.146057 677858.0 307.164978 3746.0 347.173218 4686.0 366.07135 4035.0 409.151611 754521.0 423.167969 6997.0 437.183655 115752.0 465.216797 5453.0 466.164246 14312.0 466.222046 736326.0 557.277222 5141648.0 560.682007 4099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105231 PEPMASS=533.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-2-pentanoyl-5-phenylc yclohex-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,36-37H,3-4,15,18-21,23H2,1-2H3 INCHIAUX=URTDJWMAWZTAIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105231 SCANS=2797 75.386192 2664.0 90.932861 13386.0 92.401283 2796.0 104.310158 4701.0 104.317879 2894.0 114.422028 3078.0 129.597885 2874.0 146.923416 4029.0 150.967407 2945.0 158.06102 26018.0 171.068542 38891.0 186.092499 4668.0 192.10173 3398.0 192.927917 7100.0 200.956436 2729.0 223.614212 2994.0 226.087097 81380.0 268.134857 23876.0 270.149567 596900.0 282.149536 32834.0 284.164673 7001.0 315.14679 6048.0 328.90213 12305.0 358.167358 12920.0 396.887848 14590.0 406.973816 3869.0 410.800995 3498.0 416.974335 3260.0 428.968597 3385.0 441.218323 14697.0 442.225647 892486.0 449.2229 11313.0 466.966431 5863.0 492.97403 6299.0 499.750488 3517.0 512.979248 17266.0 532.982605 123027.0 533.280518 1500026.0 544.997437 3372.0 761.614014 3612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105232 PEPMASS=579.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-2-pentanoyl-5-phenylc yclohex-2-en-1-one CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,36-37H,3-4,15,18-21,23H2,1-2H3 INCHIAUX=URTDJWMAWZTAIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105232 SCANS=2798 92.411247 4040.0 102.956848 16475.0 112.985527 5397.0 118.694611 3144.0 136.254074 2754.0 156.744675 2886.0 158.060883 3739.0 171.070267 9536.0 215.691559 2962.0 226.08725 21120.0 238.930954 11110.0 268.13269 2776.0 270.149811 128543.0 282.14975 3770.0 302.466095 2799.0 306.918213 18129.0 442.225464 168198.0 442.294647 5456.0 442.89267 12544.0 533.280518 618476.0 538.969116 6047.0 544.312134 2877.0 558.966858 10872.0 578.975098 67741.0 579.250977 5714.0 915.783875 3220.0 1042.89978 3992.0 1089.678101 2998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105233 PEPMASS=292.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxy-10,10,10a-trimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]i soquinolin-8-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1(C)N(CC2)C(=O)OC1(C)C INCHI=InChI=1S/C16H21NO4/c1-15(2)16(3)11-9-13(20-5)12(19-4)8-10(11)6-7-17(16)14(18)21-15/h8-9H,6-7H2,1-5H3 INCHIAUX=RQFJXENCZAEXQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105233 SCANS=2799 57.070389 159469.0 63.133751 3501.0 68.058907 3657.0 69.070183 4336.0 70.065392 4147.0 72.844109 4239.0 73.946732 4422.0 74.024323 4990.0 82.28215 3933.0 84.044746 5286.0 84.960007 5253.0 85.064949 79265.0 88.03949 60593.0 93.06987 6770.0 128.06311 3813.0 143.085754 7644.0 150.067688 34930.0 151.075226 157579.0 156.093964 7185.0 157.101898 8489.0 158.072678 6726.0 159.080032 7747.0 160.075699 23173.0 161.083511 5170.0 162.067596 6034.0 165.090912 600135.0 169.066147 6368.0 171.116669 14855.0 172.088959 16732.0 173.095673 22826.0 174.067551 70740.0 174.084656 5300.0 174.104141 20917.0 175.075897 7463.0 175.111496 14495.0 176.082901 15502.0 177.091187 47150.0 184.089798 31323.0 184.111435 30239.0 185.095642 36311.0 185.119217 7267.0 186.104126 35592.0 186.124161 4712.0 187.075684 22283.0 187.111755 31163.0 188.083282 54479.0 188.119919 31309.0 189.090805 271779.0 190.081543 4387.0 190.100372 67811.0 191.106979 52757.0 192.101318 47172.0 199.111359 30775.0 200.119614 261529.0 201.091431 69118.0 201.127136 25202.0 202.098618 273490.0 203.106522 242000.0 204.114487 461766.0 205.074677 8542.0 205.122696 203833.0 206.11676 18459.0 207.088318 72326.0 208.096725 466424.0 214.122253 7704.0 216.114441 2672558.0 217.122269 19455.0 218.081039 29387.0 218.117676 9212.0 219.137848 198189.0 220.097672 6019.0 221.068802 55317.0 231.13768 2192004.0 232.097992 4707.0 232.133255 36673.0 233.140457 97594.0 236.091141 185550.0 241.109253 6849.0 243.12616 7495.0 245.103592 5169.0 246.148499 54883.0 248.164185 960907.0 249.099426 13871.0 249.1483 62063.0 250.107025 21604.0 259.119751 38614.0 260.128357 9512.0 274.143341 228130.0 274.176331 8992.0 277.129761 20149.0 290.868805 12562.0 292.153839 15461850.0 293.444733 17394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105234 PEPMASS=314.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxy-10,10,10a-trimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]i soquinolin-8-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1(C)N(CC2)C(=O)OC1(C)C INCHI=InChI=1S/C16H21NO4/c1-15(2)16(3)11-9-13(20-5)12(19-4)8-10(11)6-7-17(16)14(18)21-15/h8-9H,6-7H2,1-5H3 INCHIAUX=RQFJXENCZAEXQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105234 SCANS=2800 60.73526 3325.0 66.735237 2862.0 84.959877 6068.0 89.866417 3231.0 92.369987 3379.0 121.378822 3271.0 130.012817 3360.0 136.194763 3383.0 209.345306 6189.0 267.928253 7432.0 270.146301 20465.0 299.113129 18881.0 312.694733 7649.0 314.135834 9787872.0 315.586945 4558.0 332.146362 316922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105235 PEPMASS=377.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2,5-dimethylphenyl)piperazinyl]methyl}-6-ethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(c4cc(C)ccc4C)CC3)c2c1 INCHI=InChI=1S/C24H28N2O2/c1-4-19-7-8-23-21(14-19)20(15-24(27)28-23)16-25-9-11-26(12-10-25)22-13-17(2)5-6-18(22)3/h5-8,13-15H,4,9-12,16H2,1-3H3 INCHIAUX=RMIBWXDHMWFOQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105235 SCANS=2801 51.193062 2889.0 55.64629 2549.0 62.795052 2634.0 70.065392 12528.0 80.337051 3328.0 83.060852 3007.0 117.069733 3266.0 118.17868 3626.0 132.080429 4495.0 133.088364 41802.0 134.096222 23996.0 135.104126 12017.0 146.095963 20210.0 147.104553 4380.0 148.111954 1344803.0 158.096405 19522.0 159.080276 70236.0 159.103973 16290.0 160.111877 47365.0 161.059326 6322.0 175.075958 23197.0 175.123566 3598.0 184.728302 3325.0 187.07608 4702.0 187.122772 63366.0 188.130585 438001.0 189.090927 31288.0 189.138168 51005.0 190.146301 187779.0 201.137894 23553.0 202.121689 14177.0 202.145081 4581.0 203.15387 16934.0 230.117813 63362.0 244.132935 23672.0 256.133698 4107.0 375.332611 4262.0 377.22171 4633809.0 379.122833 4751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105236 PEPMASS=399.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2,5-dimethylphenyl)piperazinyl]methyl}-6-ethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(c4cc(C)ccc4C)CC3)c2c1 INCHI=InChI=1S/C24H28N2O2/c1-4-19-7-8-23-21(14-19)20(15-24(27)28-23)16-25-9-11-26(12-10-25)22-13-17(2)5-6-18(22)3/h5-8,13-15H,4,9-12,16H2,1-3H3 INCHIAUX=RMIBWXDHMWFOQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105236 SCANS=2802 51.767639 2208.0 52.926708 2184.0 65.634949 2296.0 82.746643 2715.0 91.030052 2500.0 106.871193 2299.0 136.206772 2674.0 149.881973 2276.0 164.421707 2733.0 208.669479 2517.0 267.026611 2608.0 399.203827 396469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105237 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4-Dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ INCHIAUX=FGPJTMCJNPRZGF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105237 SCANS=2803 50.5741 15748.0 61.76783 16719.0 67.968224 18212.0 73.947891 17028.0 78.848877 18948.0 84.592102 19552.0 93.034286 353100.0 102.956581 35017.0 118.655403 23143.0 118.711739 78280.0 119.050163 57605572.0 119.389748 46732.0 121.028641 27964.0 145.028641 64964.0 146.410934 22703.0 191.63382 23275.0 195.081619 3404541.0 221.059662 32060.0 237.058197 23492.0 238.109268 41081.0 239.071503 48717904.0 240.040009 35994.0 258.898163 22675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105238 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4-Dihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ INCHIAUX=FGPJTMCJNPRZGF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105238 SCANS=2804 53.002869 2913.0 60.888729 2828.0 65.038887 11817.0 75.026703 3306.0 76.91037 3241.0 79.761253 3058.0 81.070343 4303.0 82.384659 2814.0 84.959831 153578.0 85.51944 3065.0 89.701103 2922.0 91.054482 4418.0 92.354568 3089.0 92.360527 3743.0 93.033867 5351.0 95.049141 93133.0 102.9701 5990.0 107.048561 5142.0 111.395798 3063.0 119.049232 61265.0 121.028374 2365392.0 123.043877 30071.0 131.32756 3246.0 134.605011 3803.0 136.181091 3050.0 139.039169 24890.0 140.371933 3434.0 147.043961 932331.0 157.936142 3532.0 162.97345 241699.0 167.085419 26443.0 177.070816 11187.0 180.984024 388943.0 181.046509 4693.0 181.065414 5348.0 195.080307 342870.0 198.994003 30324.0 199.074936 12544.0 203.999863 40866.0 213.090118 40746.0 223.075089 402916.0 226.062225 416099.0 241.085632 6798219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105239 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4-Dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ INCHIAUX=FGPJTMCJNPRZGF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105239 SCANS=2805 52.620159 1807.0 54.038349 2548.0 66.277939 2501.0 73.964073 2672.0 93.034431 3397.0 93.638939 2078.0 101.178169 2216.0 102.956932 43514.0 112.986031 4417.0 119.050362 752425.0 183.912933 4310.0 185.424423 3225.0 195.08139 42081.0 238.870895 3753.0 239.071564 561671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105240 PEPMASS=342.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-6-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3ncn(C)c3c2)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-6-5-12(9-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=LKSJDCKSSYHRME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105240 SCANS=2806 55.155731 4511.0 55.578651 3985.0 63.105171 3386.0 63.977699 3818.0 82.3946 5300.0 95.634262 3570.0 104.282211 5371.0 128.009903 3845.0 133.07605 4400.0 135.043915 154484.0 146.072006 26533.0 147.078949 991418.0 148.086761 7496.0 149.070862 122327.0 154.062378 17570.0 163.038956 34614.0 174.066345 89277.0 181.049347 80466.0 192.125793 4466.0 195.064896 156339.0 212.308792 4558.0 226.098541 5108.0 252.114868 4719.0 253.121155 20941.0 255.101059 4301.0 268.107361 58904.0 280.106934 114802.0 281.115112 206135.0 284.102783 92831.0 296.102325 1726781.0 298.118073 263740.0 308.102173 359377.0 309.109375 165286.0 310.117676 14361.0 311.087097 4619.0 312.097046 1746411.0 313.106659 33816.0 326.112854 1183649.0 327.120697 115591.0 340.509155 4806.0 341.101837 6792.0 342.144073 17887628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105241 PEPMASS=340.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-6-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3ncn(C)c3c2)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-6-5-12(9-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=LKSJDCKSSYHRME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105241 SCANS=2807 50.193039 2341.0 55.838211 2729.0 60.544312 2939.0 71.033234 2385.0 92.386307 4345.0 104.29644 3985.0 118.66703 2483.0 137.0242 17474.0 146.072998 4131.0 159.914429 2565.0 185.410721 2813.0 186.567551 2945.0 215.682129 2528.0 282.089478 2879.0 292.072021 3746.0 295.059692 26105.0 309.074951 15146.0 310.083374 221943.0 324.098907 48887.0 325.106842 73711.0 340.13031 694331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105242 PEPMASS=386.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-6-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3ncn(C)c3c2)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-6-5-12(9-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=LKSJDCKSSYHRME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105242 SCANS=2808 73.965271 2663.0 76.538513 2482.0 92.39325 3904.0 115.288918 2400.0 134.472153 2937.0 209.078979 3234.0 209.098953 5009.0 244.781265 2764.0 258.320099 2729.0 285.851929 2419.0 295.058472 2981.0 309.072968 3767.0 310.042389 3824.0 310.08316 114666.0 324.099152 43428.0 325.107483 62594.0 340.130066 642715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105243 PEPMASS=364.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-6-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3ncn(C)c3c2)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-6-5-12(9-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=LKSJDCKSSYHRME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105243 SCANS=2809 51.520981 2219.0 51.589451 2239.0 59.423328 2289.0 105.560707 2442.0 109.52346 2419.0 118.648659 2609.0 126.1436 2610.0 273.963715 2540.0 318.257172 2738.0 364.12616 1053978.0 382.136078 23484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105244 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105244 SCANS=2810 65.758041 2145.0 66.761452 2839.0 80.523514 2273.0 82.422523 3470.0 92.401657 3824.0 93.034508 298098.0 102.956612 37899.0 117.034508 18163.0 118.687134 2742.0 119.050217 695970.0 121.029297 12329.0 124.346703 2393.0 130.992386 4755.0 133.029572 40556.0 145.029465 17859.0 154.063171 10069.0 175.811584 2823.0 195.081741 14194.0 195.138855 27590.0 198.982544 2695.0 221.060593 26599.0 221.194 2317.0 238.836136 4223.0 239.071365 730444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105245 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105245 SCANS=2811 65.118958 34639.0 89.841476 37929.0 92.97213 48476.0 93.03447 38615644.0 109.029617 91601.0 117.034561 2678416.0 118.711777 47465.0 118.959976 87690.0 119.050179 87945312.0 119.389549 49212.0 121.02935 1401835.0 133.029449 5268126.0 145.029419 3190477.0 149.817169 40139.0 180.059174 56359.0 193.066727 144928.0 195.081711 2286544.0 197.060028 59226.0 209.059799 43507.0 213.283707 41177.0 221.061462 210767.0 237.055374 76987.0 239.071548 80289928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105246 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105246 SCANS=2812 53.064251 2447.0 59.329788 2346.0 65.039047 5778.0 69.78875 2365.0 79.585243 2293.0 82.406792 3592.0 99.750549 2627.0 103.053787 2744.0 118.5214 2636.0 121.02845 2932022.0 121.57312 3275.0 127.99807 2756.0 143.004089 3224.0 147.043976 10169.0 155.604645 15321.0 155.617691 2674.0 157.98465 2666.0 158.107986 2809.0 176.959351 5345.0 199.075302 83166.0 223.075272 239748.0 241.085754 241359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105247 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105247 SCANS=2813 53.002769 4215.0 56.135479 3027.0 65.038673 32537.0 65.674423 3374.0 73.948143 4017.0 84.959961 54974.0 93.03315 5859.0 103.054031 4965.0 119.049606 5269.0 121.028374 13061984.0 131.04924 5563.0 137.023163 7845.0 139.039734 4688.0 147.043457 37769.0 153.070297 16511.0 162.973709 87057.0 162.987686 5279.0 167.27832 3861.0 180.984161 144861.0 181.064896 15686.0 198.99472 13933.0 199.075287 453785.0 204.000015 17303.0 211.988663 3384.0 223.07515 1118926.0 226.062302 15097.0 241.085678 1101868.0 255.350662 3939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105248 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105248 SCANS=2814 50.687962 2966.0 52.941521 2846.0 56.965321 10678.0 67.320679 2721.0 82.389008 3339.0 116.001671 2879.0 120.015083 4630.0 122.518051 4312.0 123.019127 4598.0 125.760208 2642.0 140.961044 3472.0 152.062317 5534.0 158.969925 23849.0 165.069778 6798.0 167.086594 19788.0 176.980484 293127.0 177.071075 2653.0 178.077194 3213.0 181.985336 33498.0 194.991211 41522.0 195.080124 41012.0 199.996445 545649.0 218.008331 3884.0 222.063217 34012.0 223.075134 6257034.0 224.078751 13521.0 225.042694 35499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105249 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105249 SCANS=2815 56.96529 28375.0 84.962311 2858.0 92.986092 3299.0 94.041367 4497.0 94.065163 4376.0 97.991341 5344.0 111.009537 14413.0 111.511383 10752.0 116.002052 5346.0 118.662857 2449.0 120.014969 15244.0 120.516853 5540.0 122.517372 21252.0 123.019089 11101.0 130.065674 3587.0 131.522537 17252.0 132.024551 17043.0 134.011917 3326.0 134.024994 5574.0 134.526978 3708.0 153.456207 2981.0 158.53215 4206.0 165.069534 4510.0 166.076523 3128.0 167.085602 14095.0 167.537552 3918.0 169.538589 3579.0 170.04071 13168.0 176.981079 5942.0 178.077499 3435.0 179.044785 5819.0 181.546738 2792.0 195.08046 33320.0 199.996613 22779.0 215.942703 3038.0 222.018326 5683.0 222.063049 78458.0 222.213028 4512.0 223.075241 4808772.0 223.942413 2986.0 224.078949 32559.0 225.042862 20171.0 225.080795 5080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105250 PEPMASS=479.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105250 SCANS=2816 51.48941 2420.0 88.964996 2333.0 93.034378 6208.0 104.313797 3011.0 112.573563 2327.0 112.985657 5186.0 113.95417 2429.0 119.050293 20952.0 136.242706 3439.0 158.008316 2683.0 210.938477 3034.0 222.18924 2723.0 239.071823 87397.0 243.955597 2714.0 478.983002 4765.0 499.802185 2843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105251 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105251 SCANS=2817 55.800812 2182.0 70.932549 2140.0 93.034538 172097.0 102.956833 51455.0 112.985481 3697.0 117.034508 14067.0 119.050262 373154.0 121.029251 5143.0 133.029449 24243.0 136.211685 2817.0 145.029572 12289.0 153.055939 11663.0 154.063644 12245.0 183.912674 2880.0 195.081924 9566.0 195.139038 41197.0 210.097687 3993.0 238.870941 9056.0 239.071472 331418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105252 PEPMASS=479.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105252 SCANS=2818 66.744179 2618.0 69.138077 2528.0 82.399696 3473.0 104.287361 2629.0 118.659653 2389.0 119.05014 3382.0 159.294846 2431.0 161.336823 2729.0 206.898422 3772.0 209.193787 10003.0 229.799377 2463.0 230.424835 2695.0 239.071671 16505.0 246.63356 3016.0 270.87381 2537.0 303.436615 3900.0 342.870117 3781.0 410.854187 3386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105253 PEPMASS=397.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(5-chloro-2-methylphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(c4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H25ClN2O2/c1-15-10-17(3)23-18(12-22(27)28-21(23)11-15)14-25-6-8-26(9-7-25)20-13-19(24)5-4-16(20)2/h4-5,10-13H,6-9,14H2,1-3H3 INCHIAUX=HEWAZVWULPENQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105253 SCANS=2819 56.04995 5155.0 56.725262 2491.0 61.606869 2735.0 65.693718 2700.0 70.065483 79051.0 78.865021 2727.0 104.292557 3030.0 105.069893 7383.0 111.93013 3822.0 117.069641 4869.0 118.665421 2982.0 128.062347 3231.0 130.077621 3899.0 131.085556 17158.0 133.088776 6731.0 143.085434 7363.0 144.080688 3801.0 145.088318 17239.0 145.101166 23340.0 146.072205 3572.0 147.079849 23078.0 152.026016 6865.0 154.041229 4888.0 155.049728 2976.0 159.080307 159695.0 161.095917 132078.0 161.110901 3925.0 166.040955 5106.0 167.050003 4806.0 168.057327 546308.0 174.067291 12081.0 175.075195 129084.0 178.041565 12756.0 179.049973 6879.0 180.057068 76568.0 182.0737 4593.0 187.075195 66151.0 188.106354 6018.0 189.090912 102604.0 195.068039 4760.0 202.123886 4249.0 207.068558 24647.0 208.076004 307001.0 209.060455 13848.0 209.084 56027.0 210.091736 82178.0 211.097961 25525.0 221.082993 13191.0 223.099518 98385.0 230.116562 33583.0 237.078674 4050.0 244.133163 5559.0 275.094666 4705.0 397.167084 3256876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105254 PEPMASS=419.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(5-chloro-2-methylphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(c4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H25ClN2O2/c1-15-10-17(3)23-18(12-22(27)28-21(23)11-15)14-25-6-8-26(9-7-25)20-13-19(24)5-4-16(20)2/h4-5,10-13H,6-9,14H2,1-3H3 INCHIAUX=HEWAZVWULPENQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105254 SCANS=2820 81.753853 2507.0 158.701508 2682.0 212.230881 3296.0 311.103882 2682.0 350.890533 3314.0 419.148926 1593842.0 437.157288 3288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105255 PEPMASS=450.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208348 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6OC(C)=O INCHI=InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15?,16+,17?,18?,19+,20?,21+,22-,23?,24+,25?/m1/s1 INCHIAUX=ZEBMMHUDQRRILP-CXWDEVGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105255 SCANS=2821 53.010948 4792.0 56.04689 7812.0 56.049931 200754.0 58.065559 1195910.0 60.081261 5190.0 67.054573 19278.0 70.065392 4976.0 71.049301 32489.0 72.08107 256420.0 78.251213 4980.0 79.054413 39220.0 81.07 19196.0 84.080849 58777.0 85.02845 34028.0 85.064857 5419.0 88.075722 20175.0 91.054077 57318.0 93.069992 44593.0 96.080673 5789.0 97.065002 7031.0 98.096359 472294.0 102.091316 52743.0 103.038628 19776.0 103.054153 19138.0 104.284271 6231.0 105.069656 47235.0 107.048851 24143.0 107.085403 25198.0 108.063057 53223.0 108.072563 33722.0 108.080627 335806.0 109.064636 25136.0 110.095947 7866.0 110.280243 5029.0 117.069794 31040.0 119.049057 17650.0 119.085426 26904.0 121.064888 12074.0 122.096413 45841.0 123.080658 7900.0 124.111526 52240.0 128.106812 56029.0 129.069763 41879.0 131.085327 86898.0 133.100922 31746.0 135.08049 60281.0 136.208313 6398.0 137.059311 33670.0 137.096878 7002.0 140.106644 54414.0 141.069748 32024.0 143.085541 74633.0 145.065063 6711.0 145.101227 39414.0 147.080734 6526.0 148.111938 6384.0 151.07486 7280.0 152.106476 25694.0 153.45282 5297.0 154.122452 184999.0 155.085129 57137.0 156.13855 9566.0 157.065216 5237.0 157.100739 54665.0 159.08046 9842.0 159.11676 24519.0 161.095688 9529.0 163.11174 11380.0 165.070129 6697.0 167.085373 43734.0 169.101227 80733.0 171.080948 7178.0 171.11676 43756.0 173.096451 10038.0 174.127792 6280.0 175.111755 7354.0 179.085175 40612.0 181.101074 67673.0 183.080338 11305.0 183.116348 68779.0 185.09639 39462.0 185.131531 10386.0 185.392944 5160.0 187.111191 6380.0 188.143555 19217.0 189.151108 8507.0 191.084778 11463.0 193.100845 27410.0 195.117035 47189.0 197.096207 19939.0 197.132263 73656.0 199.110825 34596.0 201.127518 8064.0 202.159073 6677.0 203.105377 9032.0 204.093887 9618.0 205.100418 43248.0 207.117065 59884.0 209.131073 35273.0 211.110626 20169.0 211.1465 7546.0 213.125916 6823.0 215.142395 11462.0 215.166183 6597.0 217.100357 11255.0 217.121857 16857.0 218.110107 9551.0 219.116699 44723.0 220.123428 6066.0 220.169434 40453.0 221.132446 56808.0 221.177322 10004.0 223.111267 24146.0 223.147766 41659.0 225.127319 80303.0 227.143631 8032.0 229.158249 18138.0 230.108566 10642.0 232.12352 9291.0 233.131805 99891.0 235.147049 68197.0 237.126495 21382.0 237.162491 9708.0 239.143311 37346.0 241.124695 5247.0 243.137253 32754.0 245.132416 61942.0 246.186752 5988.0 247.147552 88164.0 249.126511 8401.0 249.16124 9106.0 251.143539 53579.0 253.158661 18806.0 255.139633 10160.0 257.151764 40626.0 261.163544 28819.0 263.139557 34765.0 265.158661 91495.0 267.174957 36473.0 269.155243 5895.0 271.169067 10249.0 277.157471 33717.0 279.174591 51239.0 281.153534 7895.0 283.170532 9361.0 290.189178 25836.0 293.191498 18620.0 295.168121 11681.0 297.184479 20622.0 299.162445 7495.0 306.489136 5837.0 308.199829 30669.0 311.198608 5948.0 314.212097 12349.0 322.215424 65124.0 325.179291 11237.0 327.192535 8914.0 339.196594 8680.0 340.227142 96369.0 344.220367 17884.0 344.258514 25845.0 350.208466 6386.0 353.207489 8545.0 354.240692 92637.0 358.237274 28721.0 368.21698 45909.0 372.253906 180862.0 382.235779 137957.0 386.232269 28116.0 390.260803 44755.0 400.246887 376431.0 404.240021 82014.0 405.247498 9457.0 414.262146 324679.0 432.273468 5099166.0 447.799744 13852.0 450.283966 29628276.0 452.78299 8411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105256 PEPMASS=432.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208348 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6OC(C)=O INCHI=InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15?,16+,17?,18?,19+,20?,21+,22-,23?,24+,25?/m1/s1 INCHIAUX=ZEBMMHUDQRRILP-CXWDEVGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105256 SCANS=2822 53.383942 3127.0 55.156929 2904.0 56.049881 30768.0 58.062309 5562.0 58.065559 166833.0 67.05439 5205.0 71.049431 5841.0 72.081032 67513.0 79.054123 5491.0 84.080597 13715.0 85.028389 4709.0 91.054123 7006.0 93.069603 4636.0 98.089653 5925.0 98.096359 110078.0 102.091431 12386.0 102.272324 2956.0 104.279083 4113.0 105.069397 7084.0 107.90567 3284.0 117.069588 6749.0 118.647308 3013.0 119.085716 6194.0 122.096313 6853.0 124.112297 6249.0 127.238586 2924.0 128.106583 7236.0 129.069427 16187.0 131.08522 15188.0 135.080048 5075.0 136.203033 4904.0 137.05957 6472.0 137.096176 3721.0 141.069992 3928.0 143.085358 16844.0 145.100906 4136.0 147.079681 4533.0 149.095154 3330.0 154.122345 33668.0 155.085571 6671.0 157.100662 7493.0 167.084518 4304.0 169.100586 19711.0 171.080826 3846.0 171.11731 4164.0 181.100891 16613.0 183.116837 8028.0 185.094986 5283.0 191.085129 3931.0 193.101303 5256.0 195.115906 13696.0 197.132034 20460.0 199.111115 5510.0 205.100296 4570.0 207.116516 6880.0 208.126556 3665.0 209.131775 4228.0 213.096191 4334.0 219.116409 3643.0 221.132538 6685.0 223.111954 4747.0 225.12645 7812.0 233.132202 5893.0 235.147263 14295.0 239.141129 5922.0 243.137863 4825.0 245.132355 4686.0 247.147354 7711.0 265.082642 3298.0 265.158234 12231.0 271.16748 3477.0 279.172821 4995.0 290.188843 4169.0 295.165039 3926.0 308.198761 6105.0 314.210846 5561.0 322.216095 7167.0 340.18454 4105.0 340.224762 31788.0 344.219635 13861.0 354.241211 13343.0 358.237701 5362.0 368.222137 11666.0 372.253418 31236.0 382.237915 13743.0 386.232513 19195.0 387.24118 4757.0 400.247223 129423.0 404.243225 13263.0 414.262665 32497.0 432.27359 6390469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105257 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tetrahydroalstonine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-DLLGKBFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105257 SCANS=2823 50.31562 3080.0 52.950588 2983.0 54.093689 3396.0 56.049831 14924.0 60.544392 2925.0 61.394878 3084.0 68.049744 14237.0 81.069946 4191.0 84.081093 7162.0 95.637009 3882.0 104.296494 3406.0 108.080742 16579.0 117.069588 17623.0 124.039001 7373.0 130.065094 22925.0 134.096237 6487.0 137.92128 3314.0 143.073746 16785.0 144.080704 3976884.0 156.080719 46605.0 158.096069 55812.0 162.091217 5477.0 164.069626 6519.0 167.070557 16045.0 168.08197 4180.0 170.096527 79845.0 178.086075 238540.0 181.086716 6183.0 182.095718 40146.0 185.106903 20633.0 190.086792 4433.0 194.117081 3500.0 196.09639 16288.0 199.123428 31941.0 208.075851 4257.0 208.096085 17079.0 210.112106 353962.0 222.08992 8026.0 222.111664 93731.0 224.106277 7342.0 225.138 4532.0 232.11319 5663.0 234.128448 5327.0 236.142502 5510.0 240.1017 5285.0 250.123871 18533.0 251.153854 19842.0 252.101196 77006.0 254.117004 15510.0 276.140289 4381.0 277.133759 4768.0 278.115021 39017.0 284.126404 59433.0 292.132172 20704.0 293.1633 13535.0 303.149933 7044.0 304.133026 7330.0 310.142426 13430.0 321.158691 86262.0 324.158905 6784.0 336.155731 12554.0 353.185303 8540545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105258 PEPMASS=387.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tetrahydroalstonine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-DLLGKBFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105258 SCANS=2824 73.963531 2806.0 82.412216 3188.0 83.525261 2151.0 109.020126 2632.0 151.003281 5013.0 157.998184 2796.0 205.449356 2336.0 275.485535 2226.0 289.888458 1952.0 340.865662 3034.0 341.026978 3792.0 387.151978 7786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105259 PEPMASS=322.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-furylmethylthio)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCSCc2ccco2)c1 INCHI=InChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18) INCHIAUX=YUBKFSPHTAYGBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105259 SCANS=2825 51.023418 7933.0 53.03891 46538.0 56.965061 3725.0 80.845558 6300.0 81.033607 7780131.0 81.22261 5141.0 83.956367 3309.0 110.921318 3733.0 113.005234 62992.0 122.036217 15751.0 125.059174 4938.0 134.352432 3134.0 140.040436 3168.0 140.052505 18751.0 141.036423 36825.0 151.075226 6235.0 155.06987 110127.0 165.054214 1108175.0 169.031113 25323.0 194.080917 36265.0 197.061996 6747.0 208.096237 1378589.0 217.085968 7000.0 220.095413 5206.0 225.058426 4535.0 240.068085 1426908.0 245.079666 60772.0 254.083572 198307.0 262.106445 7140.0 267.970154 3325.0 322.109467 302326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105260 PEPMASS=344.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-furylmethylthio)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCSCc2ccco2)c1 INCHI=InChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18) INCHIAUX=YUBKFSPHTAYGBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105260 SCANS=2826 54.08997 3392.0 66.745163 2853.0 75.948402 3107.0 90.939003 2810.0 104.288658 2891.0 127.231056 2707.0 136.213913 3872.0 157.974823 3655.0 208.96199 2973.0 216.063492 7418.0 241.234955 4494.0 262.049469 7430.0 263.059631 3517.0 315.751801 3887.0 329.070068 12522.0 344.091644 7375720.0 345.752533 3655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105261 PEPMASS=356.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-furylmethylthio)ethyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCSCc2ccco2)c1 INCHI=InChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18) INCHIAUX=YUBKFSPHTAYGBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105261 SCANS=2827 62.178558 2018.0 71.061119 2331.0 73.97084 2395.0 76.777069 2348.0 84.99041 11922.0 92.895439 2584.0 101.615013 2173.0 107.318962 2417.0 118.681648 3075.0 118.898552 2100.0 143.765549 2243.0 151.996872 3190.0 167.206543 2363.0 177.316605 2133.0 197.279114 2201.0 210.065247 5047.0 210.085159 3020.0 227.578979 2645.0 355.984009 3130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105262 PEPMASS=366.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-furylmethylthio)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCSCc2ccco2)c1 INCHI=InChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18) INCHIAUX=YUBKFSPHTAYGBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105262 SCANS=2828 51.11179 1988.0 73.97168 2714.0 87.925194 4305.0 91.390091 2074.0 92.400543 3071.0 103.920303 13056.0 113.007179 4952.0 118.682007 2963.0 125.024643 2388.0 169.011993 2384.0 174.956146 11510.0 177.067062 4039.0 179.93605 5382.0 180.065948 4742.0 208.597092 11077.0 209.835587 2609.0 215.936401 2536.0 229.91333 5497.0 234.107986 2841.0 235.926102 3621.0 240.070267 4518.0 297.899628 30324.0 366.099792 3567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105263 PEPMASS=330.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}benzoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(C(=O)O)cc2)cc1OC INCHI=InChI=1S/C18H19NO5/c1-23-16-8-5-13(11-17(16)24-2)15(20)9-10-19-14-6-3-12(4-7-14)18(21)22/h3-8,11,19H,9-10H2,1-2H3,(H,21,22) INCHIAUX=BWPNMQBBEJTENG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105263 SCANS=2829 65.039078 9006.0 77.039162 3846.0 79.05407 24277.0 82.394402 4149.0 98.983307 4739.0 100.385841 3809.0 106.064697 24377.0 107.048668 8005.0 118.6521 4161.0 124.051872 106560.0 132.043457 7163.0 139.075302 780310.0 149.581894 5566.0 150.054916 12438510.0 150.529633 5574.0 181.0858 7619674.0 191.081833 5047.0 192.064468 4911.0 193.084213 4636.0 298.098877 4093.0 308.065094 4459.0 312.123169 19699.0 315.099792 19044.0 330.131317 380048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105264 PEPMASS=328.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}benzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(C(=O)O)cc2)cc1OC INCHI=InChI=1S/C18H19NO5/c1-23-16-8-5-13(11-17(16)24-2)15(20)9-10-19-14-6-3-12(4-7-14)18(21)22/h3-8,11,19H,9-10H2,1-2H3,(H,21,22) INCHIAUX=BWPNMQBBEJTENG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105264 SCANS=2830 58.609089 3056.0 66.751312 2919.0 82.408493 2427.0 92.050568 13441.0 92.387978 3013.0 104.296928 2718.0 107.880989 2932.0 118.922333 2600.0 119.050369 6071.0 120.044983 3186.0 123.008919 4490.0 124.016281 5850.0 136.040573 13389.0 138.032333 6337.0 148.040421 170994.0 149.060898 26007.0 150.032166 115861.0 153.019943 2518.0 163.736526 2685.0 165.055771 1848365.0 179.071411 61924.0 187.437866 2693.0 191.746307 2652.0 191.945938 10202.0 243.989166 17421.0 263.995911 3393.0 313.054077 3928.0 313.095764 164574.0 328.119141 1895564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105265 PEPMASS=329.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}benzoic acid CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(C(=O)O)cc2)cc1OC INCHI=InChI=1S/C18H19NO5/c1-23-16-8-5-13(11-17(16)24-2)15(20)9-10-19-14-6-3-12(4-7-14)18(21)22/h3-8,11,19H,9-10H2,1-2H3,(H,21,22) INCHIAUX=BWPNMQBBEJTENG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105265 SCANS=2831 55.933262 2648.0 59.457661 2776.0 73.004807 2555.0 73.747093 2832.0 73.957779 2753.0 97.791481 3240.0 98.984306 29602.0 125.738876 3328.0 131.239243 3011.0 137.047485 3608.0 150.054657 21120.0 174.992081 7371.0 176.989349 4335.0 180.077988 37352.0 181.086304 15998.0 190.050217 4779.0 192.063904 4067.0 205.0728 4846.0 206.077316 15845.0 229.104065 8973.0 237.075821 3096.0 238.08139 15413.0 241.106644 5034.0 243.082642 4172.0 251.090073 5946.0 253.069138 18615.0 254.075409 4729.0 255.086411 4301.0 256.098663 3681.0 257.101074 16623.0 258.108185 13122.0 266.076599 6936.0 267.049835 4717.0 267.085358 14257.0 268.094879 17588.0 269.099792 74530.0 270.078369 7959.0 270.108307 21391.0 271.077789 29069.0 279.083221 29858.0 280.059479 6820.0 280.092957 4964.0 281.064758 50747.0 282.069305 35482.0 283.078979 15620.0 285.062592 4853.0 285.095154 32006.0 286.102234 42092.0 295.081146 21097.0 296.087006 190297.0 297.094666 284144.0 298.069336 7572.0 298.102295 113271.0 299.073608 72923.0 301.127136 31058.0 311.110596 42873.0 313.090332 148803.0 314.09726 796937.0 329.120728 5835622.0 330.666168 4131.0 401.756836 3212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105266 PEPMASS=374.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}benzoic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(C(=O)O)cc2)cc1OC INCHI=InChI=1S/C18H19NO5/c1-23-16-8-5-13(11-17(16)24-2)15(20)9-10-19-14-6-3-12(4-7-14)18(21)22/h3-8,11,19H,9-10H2,1-2H3,(H,21,22) INCHIAUX=BWPNMQBBEJTENG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105266 SCANS=2832 58.13205 2174.0 60.0984 2148.0 61.91626 2063.0 62.79282 2397.0 68.267143 2152.0 78.646133 2158.0 119.050392 3691.0 122.191292 2301.0 136.040558 10681.0 148.040451 16366.0 150.032074 18336.0 157.983765 2868.0 164.31633 2253.0 165.055817 39782.0 179.072159 5015.0 191.299835 2418.0 209.765366 4459.0 313.097534 5366.0 328.119141 123571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105267 PEPMASS=405.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(3-chloro-4-morpholin-4-ylphenyl)amino]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(N3CCOCC3)c(Cl)c2)cc1OC INCHI=InChI=1S/C21H25ClN2O4/c1-26-20-6-3-15(13-21(20)27-2)19(25)7-8-23-16-4-5-18(17(22)14-16)24-9-11-28-12-10-24/h3-6,13-14,23H,7-12H2,1-2H3 INCHIAUX=PJWYFLXQADFKOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105267 SCANS=2833 73.946457 3608.0 81.928078 3135.0 104.280319 3683.0 114.802551 3023.0 116.104012 3643.0 139.07579 6818.0 145.07608 7005.0 151.017944 23739.0 151.07547 3335.0 152.026276 19883.0 153.021606 53264.0 153.034012 6295.0 154.028961 5459.0 154.041733 18376.0 159.091614 25887.0 161.107285 19849.0 163.099792 5622.0 165.054657 111191.0 166.029541 20175.0 167.036545 23854.0 179.036942 295811.0 180.07814 57661.0 181.052719 44728.0 181.085159 144097.0 189.102417 57536.0 190.108414 6587.0 193.086243 26320.0 195.031754 4891.0 197.084305 15156.0 210.05484 40984.0 224.071014 51012.0 224.20752 3404.0 225.078674 4824704.0 226.082489 30377.0 324.144806 3945.0 332.10495 17745.0 333.098785 37235.0 339.169769 17860.0 347.114929 7629.0 403.514923 3622.0 405.156189 2759536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105268 PEPMASS=404.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(3-chloro-4-morpholin-4-ylphenyl)amino]propan-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(N3CCOCC3)c(Cl)c2)cc1OC INCHI=InChI=1S/C21H25ClN2O4/c1-26-20-6-3-15(13-21(20)27-2)19(25)7-8-23-16-4-5-18(17(22)14-16)24-9-11-28-12-10-24/h3-6,13-14,23H,7-12H2,1-2H3 INCHIAUX=PJWYFLXQADFKOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105268 SCANS=2834 57.05756 3147.0 65.4897 2652.0 104.276222 3107.0 107.718353 2615.0 124.191238 2582.0 138.067749 4090.0 154.028641 13293.0 165.054413 25488.0 166.029099 135905.0 166.058029 17549.0 167.036911 15932.0 167.070801 4618.0 180.044052 13556.0 180.077972 214232.0 189.102249 5814.0 212.070496 14114.0 215.419434 3055.0 223.063278 20446.0 224.070801 672861.0 225.078629 299746.0 238.086197 29303.0 239.093735 3694.0 241.499176 2872.0 281.254913 3339.0 346.107605 53651.0 385.130707 6634.0 389.128876 5164.0 403.141296 12248.0 404.149109 3152359.0 405.158051 3459.0 411.232361 3278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105269 PEPMASS=439.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(3-chloro-4-morpholin-4-ylphenyl)amino]propan-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(N3CCOCC3)c(Cl)c2)cc1OC INCHI=InChI=1S/C21H25ClN2O4/c1-26-20-6-3-15(13-21(20)27-2)19(25)7-8-23-16-4-5-18(17(22)14-16)24-9-11-28-12-10-24/h3-6,13-14,23H,7-12H2,1-2H3 INCHIAUX=PJWYFLXQADFKOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105269 SCANS=2835 92.373642 3406.0 104.280502 3644.0 113.379448 2891.0 146.29538 2355.0 151.330597 2512.0 304.986938 3123.0 324.988892 4043.0 332.976135 4363.0 341.71521 2420.0 352.983215 3507.0 354.980743 27882.0 374.986603 9719.0 418.980194 9817.0 438.984497 24495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105270 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3cccc(C)c3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-7-5-6-11(2)8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=JDLXWYZXYPEFMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105270 SCANS=2836 52.092579 3236.0 52.19923 2712.0 69.033859 17880.0 92.364548 3620.0 118.06498 461206.0 121.326187 3363.0 130.107376 3247.0 136.188385 4274.0 186.091156 5946591.0 197.049286 75135.0 214.275284 3066.0 227.118271 28472.0 246.149597 4722.0 305.795258 2999.0 370.476166 3444.0 382.132538 2303336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105271 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3cccc(C)c3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-7-5-6-11(2)8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=JDLXWYZXYPEFMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105271 SCANS=2837 82.390327 2620.0 118.064941 64558.0 120.193672 2742.0 186.091141 414177.0 194.590073 3473.0 212.435944 3154.0 218.023071 89512.0 219.030884 265819.0 262.430542 2739.0 286.567505 3319.0 329.156342 2971.0 404.11441 2531874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105272 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3cccc(C)c3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-7-5-6-11(2)8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=JDLXWYZXYPEFMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105272 SCANS=2838 57.975071 3226.0 60.03241 2688.0 66.747009 2743.0 69.9245 2696.0 73.802567 2602.0 85.864433 2593.0 92.382812 2857.0 104.293678 3241.0 104.377319 2775.0 110.791862 2597.0 119.560226 3081.0 163.062424 47056.0 174.95488 5136.0 179.003235 75855.0 194.02652 1575222.0 195.034256 208285.0 195.054596 6390.0 202.269028 3168.0 243.946655 4570.0 380.118652 484668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105273 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopolamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 INCHIAUX=STECJAGHUSJQJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105273 SCANS=2839 52.824661 3740.0 54.45916 3639.0 55.945938 4354.0 62.01886 8604.0 64.014671 8423.0 64.588943 4222.0 67.054581 19712.0 68.049782 8850.0 70.065468 55482.0 72.044937 28049.0 73.0289 4204.0 74.060387 52486.0 75.262444 4078.0 79.054482 220306.0 81.028732 5088.0 81.033653 61036.0 81.070213 39501.0 82.065323 105032.0 82.619942 4753.0 83.049423 78171.0 84.080963 140540.0 86.060226 4242.0 91.054153 30583.0 93.069672 55413.0 94.065109 77752.0 95.072693 8966.0 96.044434 52702.0 96.080643 50281.0 97.052292 43655.0 97.064598 20684.0 98.060043 553182.0 103.054138 484696.0 104.26944 4167.0 107.048813 35042.0 108.080597 26015.0 110.060051 94116.0 110.096359 699722.0 114.054878 8871.0 120.08078 84581.0 121.064713 2053688.0 131.048599 6894.0 137.673325 5412.0 138.091263 7040016.0 138.511505 6465.0 139.099228 8454.0 156.101776 5336458.0 181.121094 5518.0 185.3815 6176.0 208.884064 6900.0 223.944672 36400.0 224.785553 4731.0 225.939926 34294.0 226.896255 5131.0 228.136902 7930.0 274.143921 28313.0 280.866638 6268.0 286.144012 48495.0 302.787689 9350.0 304.153687 13426677.0 305.52887 8909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105274 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopolamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 INCHIAUX=STECJAGHUSJQJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105274 SCANS=2840 51.293491 2108.0 61.7356 2261.0 62.140652 2169.0 63.77084 2203.0 65.217918 2267.0 66.416222 2204.0 67.828728 2510.0 70.756058 2307.0 78.723984 2237.0 79.054283 2244.0 96.044434 2225.0 103.054123 84715.0 110.096497 25906.0 131.049133 17518.0 134.918854 3154.0 136.205063 2889.0 138.091232 310955.0 150.950699 8710.0 157.966492 2532.0 167.953812 5448.0 181.951538 2670.0 185.964401 3436.0 206.88855 2711.0 228.927917 2505.0 268.132568 5564.0 286.143402 565034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105275 PEPMASS=274.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3E)-4-amino-4-[(7-methoxy-4-methylquinazolin-2-yl)amino]-3-azabut-3-en-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)nc(NC(=N)N=C(C)O)nc2c1 INCHI=InChI=1S/C13H15N5O2/c1-7-10-5-4-9(20-3)6-11(10)17-13(15-7)18-12(14)16-8(2)19/h4-6H,1-3H3,(H3,14,15,16,17,18,19) INCHIAUX=AMZLJNBKGJQPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105275 SCANS=2841 60.044819 17288.0 60.48151 9152.0 60.484249 6469.0 61.010971 4907.0 72.937508 5963.0 96.038139 3645.0 105.916641 5637.0 118.649887 4827.0 120.890427 5073.0 137.780029 4800.0 173.071793 20247.0 190.097214 1331367.0 191.06163 8245.0 191.081314 261195.0 195.948746 100869.0 200.070206 23719.0 212.529587 6137.0 213.075745 6819.0 213.959122 22853.0 214.278091 10679.0 215.092499 18362500.0 215.910858 19567.0 216.073273 32556.0 232.119034 1929598.0 233.10405 10513.0 257.102936 196421.0 259.107086 25688.0 272.958679 8545.0 274.129333 16975652.0 275.310577 9682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105276 PEPMASS=296.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3E)-4-amino-4-[(7-methoxy-4-methylquinazolin-2-yl)amino]-3-azabut-3-en-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)nc(NC(=N)N=C(C)O)nc2c1 INCHI=InChI=1S/C13H15N5O2/c1-7-10-5-4-9(20-3)6-11(10)17-13(15-7)18-12(14)16-8(2)19/h4-6H,1-3H3,(H3,14,15,16,17,18,19) INCHIAUX=AMZLJNBKGJQPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105276 SCANS=2842 68.127327 2529.0 82.395981 2356.0 107.021973 16182.0 112.293953 2404.0 178.945984 15600.0 190.097275 146975.0 190.116913 5101.0 196.957047 5212.0 212.079025 57184.0 237.045685 4491.0 237.07431 273702.0 279.084839 316017.0 296.11142 607286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105277 PEPMASS=453.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethyl-4-({4-[(2,3,4-trimethoxyphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 INCHI=InChI=1S/C26H32N2O5/c1-5-18-6-8-22-21(14-18)20(15-24(29)33-22)17-28-12-10-27(11-13-28)16-19-7-9-23(30-2)26(32-4)25(19)31-3/h6-9,14-15H,5,10-13,16-17H2,1-4H3 INCHIAUX=NXYZAGNDJPOZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105277 SCANS=2843 65.03907 6889.0 67.054558 22328.0 80.026047 5326.0 83.060661 9331.0 83.29113 5219.0 84.772423 5680.0 89.602631 4839.0 91.054199 93574.0 93.069893 31382.0 95.085533 11621.0 105.069206 8854.0 106.041527 21244.0 108.056931 21639.0 112.132729 4928.0 119.049133 16999.0 121.028343 5028.0 121.065086 74143.0 122.072777 22050.0 123.044563 5813.0 123.080544 173826.0 135.0439 35066.0 136.05188 605942.0 138.06749 7183.0 139.075089 6373.0 149.059082 48113.0 151.038986 54756.0 151.075302 84377.0 153.091064 116393.0 165.055023 90407.0 166.062485 7046878.0 169.08493 4760.0 180.451523 8445.0 181.085861 24567060.0 181.724533 7090.0 226.144272 6716.0 271.143707 45207.0 453.237823 3367266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105278 PEPMASS=475.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethyl-4-({4-[(2,3,4-trimethoxyphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 INCHI=InChI=1S/C26H32N2O5/c1-5-18-6-8-22-21(14-18)20(15-24(29)33-22)17-28-12-10-27(11-13-28)16-19-7-9-23(30-2)26(32-4)25(19)31-3/h6-9,14-15H,5,10-13,16-17H2,1-4H3 INCHIAUX=NXYZAGNDJPOZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105278 SCANS=2844 53.15255 2273.0 55.83897 2705.0 76.116539 2697.0 90.99942 2620.0 154.523972 2549.0 190.060303 3396.0 287.138367 5731.0 308.542114 3179.0 475.220184 2497627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105279 PEPMASS=447.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4,5-dimethoxy-3-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}-N,N-diethylcar boxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c(OC)c1 INCHI=InChI=1S/C23H30N2O7/c1-8-25(9-2)23(27)15-10-16(20(31-6)17(13-15)28-3)24-22(26)14-11-18(29-4)21(32-7)19(12-14)30-5/h10-13H,8-9H2,1-7H3,(H,24,26) INCHIAUX=FNGZRVCLYISIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105279 SCANS=2845 55.96513 3210.0 70.82193 2899.0 72.044739 30908.0 75.044167 4682.0 79.054352 19744.0 81.03392 3439.0 81.069977 12792.0 96.057083 4546.0 100.075706 44105.0 109.064636 19732.0 111.080658 4917.0 113.023003 5318.0 113.059669 5147.0 122.036301 13829.0 124.051628 21300.0 128.046539 19703.0 139.075348 63564.0 140.477448 2854.0 141.018402 26571.0 143.070267 3437.0 151.757629 2955.0 152.046524 70497.0 156.041534 38352.0 180.066132 5059.0 182.724152 3057.0 185.081497 5794.0 195.065094 3923648.0 206.044098 7190.0 215.423355 3384.0 279.135773 4360.0 298.07077 3734.0 300.085205 4971.0 313.094055 14296.0 316.079834 12584.0 330.13269 4913.0 351.940765 3391.0 374.122894 638308.0 432.187469 3731.0 447.211914 2286644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105280 PEPMASS=469.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4,5-dimethoxy-3-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}-N,N-diethylcar boxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c(OC)c1 INCHI=InChI=1S/C23H30N2O7/c1-8-25(9-2)23(27)15-10-16(20(31-6)17(13-15)28-3)24-22(26)14-11-18(29-4)21(32-7)19(12-14)30-5/h10-13H,8-9H2,1-7H3,(H,24,26) INCHIAUX=FNGZRVCLYISIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105280 SCANS=2846 56.368778 3058.0 73.940109 3539.0 78.048119 3308.0 83.302483 3479.0 203.030762 18985.0 230.078537 3803.0 259.104797 12585.0 304.680176 3435.0 308.089966 13670.0 322.105316 7765.0 382.088776 27942.0 411.14859 4324.0 423.151031 35189.0 425.168427 20069.0 435.151733 21193.0 437.165863 4291.0 439.146729 41451.0 453.097046 6025.0 453.162323 118381.0 454.169464 39123.0 466.581909 5161.0 469.194031 7801105.0 471.827454 5421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105281 PEPMASS=445.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4,5-dimethoxy-3-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}-N,N-diethylcar boxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c(OC)c1 INCHI=InChI=1S/C23H30N2O7/c1-8-25(9-2)23(27)15-10-16(20(31-6)17(13-15)28-3)24-22(26)14-11-18(29-4)21(32-7)19(12-14)30-5/h10-13H,8-9H2,1-7H3,(H,24,26) INCHIAUX=FNGZRVCLYISIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105281 SCANS=2847 66.804932 2445.0 83.8825 2585.0 92.385109 2663.0 104.302299 2107.0 104.954247 2876.0 106.502876 2201.0 115.635468 2590.0 136.219467 2747.0 155.95401 2561.0 240.931107 3114.0 255.269882 2609.0 263.103577 33869.0 308.911682 3154.0 323.142273 3606.0 380.980286 2920.0 383.125977 3399.0 384.135101 5557.0 387.15686 4223.0 397.141449 10753.0 399.157928 24643.0 415.15271 12527.0 430.176178 13858.0 444.981995 16458.0 445.19931 176502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105282 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Calcimycin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNc1ccc2oc(CC3OC4(CCC3C)OC(C(C)C(=O)c3ccc[nH]3)C(C)CC4C)nc2c1C(=O)O INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18?,22-,27-,29?/m0/s1 INCHIAUX=HIYAVKIYRIFSCZ-CVXKHCKVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105282 SCANS=2848 61.709141 3009.0 67.054367 4601.0 69.034058 3621.0 69.070183 13471.0 73.959007 4020.0 80.049591 7183.0 80.859421 2987.0 81.070023 12783.0 85.064697 6895.0 88.462997 3973.0 92.383301 3865.0 93.069656 12878.0 94.028748 93585.0 95.049156 21561.0 95.085358 17215.0 97.065079 4060.0 106.06501 45848.0 107.084976 27129.0 109.064728 27807.0 109.101067 17282.0 111.079857 4363.0 113.059776 5147.0 113.127586 3612.0 116.865898 3125.0 119.085701 23887.0 121.065361 4901.0 121.101013 50297.0 123.080597 30469.0 125.095757 5491.0 132.044373 5593.0 133.101166 7450.0 135.080368 20995.0 135.116699 3981.0 137.095963 99297.0 139.111816 5049.0 145.100754 14257.0 146.096817 6631.0 147.116837 18828.0 149.071075 13994.0 149.132523 23311.0 157.101273 12676.0 158.096512 13595.0 159.116714 42103.0 160.111694 30918.0 161.070923 17397.0 161.095215 3570.0 162.091705 7036.0 163.086685 25687.0 163.111603 13559.0 165.127365 15473.0 171.116348 4178.0 173.071289 4758.0 174.091293 19272.0 175.050156 8197.0 175.086319 5402.0 175.11171 41461.0 177.127045 44147.0 178.122208 4492.0 185.132599 5207.0 187.147934 17093.0 188.14296 47897.0 189.065857 91404.0 191.081787 12310.0 193.121979 29767.0 197.133133 4759.0 201.101807 7407.0 202.086014 18410.0 202.106079 3359.0 203.082199 4126.0 203.119019 5845.0 203.143234 7233.0 205.158188 15140.0 207.076218 63620.0 213.102676 4895.0 213.127121 17163.0 214.120865 3929.0 215.044754 6161.0 215.117706 19550.0 215.142975 20509.0 217.061951 6548.0 217.639343 3399.0 223.169495 6186.0 224.144669 3705.0 227.118973 6542.0 229.097137 22209.0 229.133224 23668.0 231.138596 6857.0 233.054688 4345.0 233.153641 37254.0 239.11824 4361.0 241.096817 52030.0 242.152969 4065.0 243.113541 14899.0 245.092087 11976.0 247.108032 5680.0 249.718369 3507.0 255.112259 51361.0 257.12793 42942.0 259.106903 15689.0 260.164795 7788.0 271.109467 7749.0 273.122375 5210.0 275.139893 7107.0 280.167236 5087.0 282.18512 14975.0 283.107666 74764.0 283.14093 7042.0 284.582703 3527.0 285.123199 13125.0 285.161255 3456.0 287.174225 5226.0 295.144165 4530.0 297.158508 4613.0 299.174561 7927.0 300.195221 39921.0 301.11795 73566.0 311.138458 19990.0 313.154724 49175.0 318.205353 63702.0 319.129456 16227.0 321.193268 3833.0 325.155121 50027.0 325.193268 7180.0 327.171478 4508.0 333.164276 3600.0 337.190979 20226.0 339.207581 30061.0 343.164459 6204.0 347.175995 18178.0 355.20166 21999.0 357.217102 44647.0 365.18399 74910.0 367.2388 4783.0 369.252808 6883.0 375.205566 19450.0 377.222504 14770.0 383.195587 112671.0 393.2164 65968.0 395.2323 86335.0 401.206543 77986.0 403.199829 26805.0 411.226898 21296.0 413.242249 57605.0 421.21106 99863.0 439.222076 110826.0 452.235657 5014.0 457.233032 70694.0 460.259949 5580.0 462.273712 47338.0 470.243011 28752.0 480.206177 6199.0 480.285187 155268.0 488.169342 4889.0 488.253326 213315.0 506.264404 756184.0 524.274841 3040236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105283 PEPMASS=546.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Calcimycin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNc1ccc2oc(CC3OC4(CCC3C)OC(C(C)C(=O)c3ccc[nH]3)C(C)CC4C)nc2c1C(=O)O INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18?,22-,27-,29?/m0/s1 INCHIAUX=HIYAVKIYRIFSCZ-CVXKHCKVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105283 SCANS=2849 53.508389 2650.0 83.665443 3334.0 92.388443 3407.0 104.297752 3836.0 118.667381 3282.0 125.000259 3128.0 136.225677 4133.0 157.424728 2885.0 177.08847 133368.0 177.105316 6017.0 186.089493 3226.0 229.057846 3808.0 269.088959 45978.0 300.158386 13890.0 340.187592 270912.0 379.198456 87378.0 379.248627 3737.0 383.156403 5267.0 423.187561 71799.0 502.266479 96137.0 503.468658 3246.0 546.256958 2704216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105284 PEPMASS=522.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Calcimycin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNc1ccc2oc(CC3OC4(CCC3C)OC(C(C)C(=O)c3ccc[nH]3)C(C)CC4C)nc2c1C(=O)O INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18?,22-,27-,29?/m0/s1 INCHIAUX=HIYAVKIYRIFSCZ-CVXKHCKVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105284 SCANS=2850 56.21114 2553.0 58.374199 2553.0 58.8363 2839.0 66.034523 12921.0 71.049713 14297.0 80.673607 2808.0 92.38073 3241.0 117.464249 2969.0 122.061157 107186.0 161.781403 2604.0 201.102814 19073.0 208.722321 3385.0 211.052383 2711.0 229.131195 3196.0 245.093597 33497.0 265.972504 2876.0 399.19223 47971.0 504.244537 2782.0 522.261292 196370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105285 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CYCLOPAMINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C INCHI=InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 INCHIAUX=QASFUMOKHFSJGL-LAFRSMQTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105285 SCANS=2851 55.054798 20869.0 56.788139 4659.0 57.070412 25180.0 65.038971 7394.0 66.740669 4448.0 67.054657 683392.0 69.033852 5145.0 69.070267 37177.0 70.065468 95267.0 70.069107 6273.0 77.835213 3915.0 79.054642 46119.0 81.07019 245247.0 82.065483 10090.0 83.049507 39684.0 83.085716 6998.0 84.081047 1215332.0 85.065041 440729.0 91.054413 23999.0 92.373306 5377.0 93.069962 61839.0 95.085739 67004.0 96.080788 116776.0 96.116989 4849.0 97.065071 5618.0 98.096443 146760.0 99.080566 28045.0 100.075653 48937.0 102.091316 506237.0 105.069839 75544.0 107.085533 148314.0 109.101227 2142256.0 110.096542 46428.0 111.081177 5182.0 112.075577 151534.0 112.112679 9880.0 114.091393 2424659.0 117.070183 9485.0 119.085533 83704.0 121.10128 99237.0 123.080452 6201.0 123.11676 9666.0 124.112122 103567.0 125.096581 35071.0 126.127708 1113198.0 129.069977 6093.0 131.0858 42959.0 133.101196 366217.0 135.116699 89467.0 137.095749 5929.0 140.106995 109756.0 142.111771 5840.0 142.122177 41487.0 143.08522 72177.0 145.101212 257809.0 147.116776 92208.0 148.111816 8578.0 149.132858 22991.0 150.127563 18301.0 151.111954 81350.0 155.085052 10705.0 157.101212 289090.0 159.116837 238313.0 161.132233 133859.0 163.111465 39849.0 169.101349 30296.0 171.116623 156906.0 171.133148 5594.0 173.132706 127449.0 175.112503 26693.0 175.1483 9630.0 176.144806 5743.0 177.12619 5873.0 181.10141 7352.0 183.116928 66176.0 184.125824 4505.0 185.132584 93511.0 187.148239 37740.0 189.127167 5213.0 192.549545 4711.0 195.116959 49702.0 197.132675 93332.0 199.148346 60092.0 201.164078 10168.0 207.119324 7114.0 209.132706 44581.0 211.147995 71485.0 213.163666 290975.0 215.178299 7457.0 221.13266 7377.0 223.147095 34883.0 225.164459 28901.0 227.179871 20870.0 229.160339 10068.0 235.149323 7029.0 237.162491 33312.0 239.18074 33884.0 241.195801 22506.0 249.164566 9001.0 250.170898 6206.0 251.180206 47081.0 253.194992 124231.0 261.164093 5561.0 263.179382 17952.0 265.19397 6282.0 269.191284 22073.0 271.206604 18185.0 277.196716 17926.0 279.209961 121256.0 281.189117 27361.0 281.226562 35765.0 287.198639 52311.0 293.226471 8179.0 295.203613 50473.0 297.220367 93093.0 299.236359 27775.0 303.20816 5589.0 307.206482 27099.0 309.222595 7710.0 311.234833 10102.0 317.229095 9219.0 319.239685 6033.0 321.22113 288993.0 322.226013 6917.0 335.235596 91461.0 351.265564 6179.0 359.276367 9220.0 370.882324 5904.0 377.283264 202884.0 394.309906 314893.0 395.292847 24202.0 410.16803 14591.0 412.320526 25102262.0 414.49292 9559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105286 PEPMASS=382.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(4-hydroxyquinazolin-2-ylthio)-N-[4-(methylethyl)phenyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccc(C(C)C)cc1 INCHI=InChI=1S/C21H23N3O2S/c1-4-24(16-11-9-15(10-12-16)14(2)3)19(25)13-27-21-22-18-8-6-5-7-17(18)20(26)23-21/h5-12,14H,4,13H2,1-3H3,(H,22,23,26) INCHIAUX=CKBCMZHRMWOXLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105286 SCANS=2852 57.680531 3519.0 77.038727 3814.0 78.455559 3480.0 90.034988 3521.0 91.054298 7663.0 94.065247 120094.0 104.276733 4343.0 120.080353 76313.0 122.09626 41285.0 132.044327 1233832.0 134.059326 9016.0 134.096588 42033.0 135.104095 211442.0 136.112122 73385.0 145.039719 4619.0 150.043533 4815.0 150.054764 196543.0 162.091339 202477.0 162.129196 3977.0 163.599625 5185.0 164.143295 5890080.0 164.689209 6206.0 176.14296 20333.0 179.026184 6054.0 190.122543 17630.0 191.027145 1126764.0 204.137817 8364.0 219.022003 6836114.0 219.864395 5619.0 225.123337 4674.0 264.081024 4340.0 382.157623 2909730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105287 PEPMASS=380.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(4-hydroxyquinazolin-2-ylthio)-N-[4-(methylethyl)phenyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccc(C(C)C)cc1 INCHI=InChI=1S/C21H23N3O2S/c1-4-24(16-11-9-15(10-12-16)14(2)3)19(25)13-27-21-22-18-8-6-5-7-17(18)20(26)23-21/h5-12,14H,4,13H2,1-3H3,(H,22,23,26) INCHIAUX=CKBCMZHRMWOXLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105287 SCANS=2853 57.77375 2673.0 57.975071 3325.0 60.538921 2531.0 63.819248 3028.0 75.608917 2490.0 77.829376 2570.0 82.400902 4687.0 92.378609 4434.0 118.659393 3593.0 145.040512 37384.0 159.260742 2635.0 161.034622 11314.0 162.128265 32588.0 174.956238 12182.0 175.959274 6655.0 189.012527 271046.0 190.020264 75243.0 190.037689 8966.0 206.088547 2941.0 217.007462 1852440.0 243.947891 2860.0 276.124115 3093.0 309.107056 146142.0 380.143921 1145679.0 380.979004 4853.0 736.361816 3387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105288 PEPMASS=404.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(4-hydroxyquinazolin-2-ylthio)-N-[4-(methylethyl)phenyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccc(C(C)C)cc1 INCHI=InChI=1S/C21H23N3O2S/c1-4-24(16-11-9-15(10-12-16)14(2)3)19(25)13-27-21-22-18-8-6-5-7-17(18)20(26)23-21/h5-12,14H,4,13H2,1-3H3,(H,22,23,26) INCHIAUX=CKBCMZHRMWOXLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105288 SCANS=2854 91.184662 2687.0 91.530869 2753.0 130.669418 2901.0 131.601456 2832.0 167.02269 3530.0 213.008957 28857.0 226.229904 3217.0 239.29129 2773.0 241.003998 202172.0 403.130737 3532.0 404.139862 3013840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105289 PEPMASS=353.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyloxy-1-oxobenzo[d]chromeno[4,3-b]furan-9-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc2oc3c4ccccc4oc(=O)c3c2cc1OC(C)=O INCHI=InChI=1S/C19H12O7/c1-9(20)23-15-7-12-14(8-16(15)24-10(2)21)25-18-11-5-3-4-6-13(11)26-19(22)17(12)18/h3-8H,1-2H3 INCHIAUX=BETHXGZMIQEZKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105289 SCANS=2855 56.762642 64688.0 58.915138 61443.0 62.48175 68816.0 74.48349 61774.0 82.40284 66198.0 84.329819 65204.0 85.204262 58789.0 92.378792 62724.0 130.103561 62421.0 169.06459 386325.0 197.05986 1751938.0 208.733536 144025.0 213.055008 1439364.0 223.03894 802546.0 225.054642 1409498.0 241.048965 1943939.0 251.033554 14839215.0 252.042496 86495.0 268.035767 620689.0 269.044159 104162840.0 292.058014 77535.0 309.638611 76488.0 310.04483 117927.0 311.054535 109671408.0 353.065125 154755184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105290 PEPMASS=375.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyloxy-1-oxobenzo[d]chromeno[4,3-b]furan-9-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc2oc3c4ccccc4oc(=O)c3c2cc1OC(C)=O INCHI=InChI=1S/C19H12O7/c1-9(20)23-15-7-12-14(8-16(15)24-10(2)21)25-18-11-5-3-4-6-13(11)26-19(22)17(12)18/h3-8H,1-2H3 INCHIAUX=BETHXGZMIQEZKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105290 SCANS=2856 73.310951 2675.0 100.275017 2877.0 104.288757 3438.0 166.056351 3251.0 190.085754 3422.0 201.054626 13377.0 218.080795 5350.0 219.064911 32011.0 375.047424 2792760.0 393.057739 24792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105291 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-11-7-12(2)9-14(8-11)18-17(19)13-5-6-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19) INCHIAUX=LVGMUNFAQTXXSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105291 SCANS=2857 55.40723 2911.0 62.24279 2925.0 65.765137 3065.0 79.054451 15678.0 92.371857 4097.0 96.819267 2814.0 103.966667 3180.0 105.069962 3854.0 107.049133 27338.0 109.028069 5349.0 109.89727 2816.0 111.008232 3157.0 115.405258 3440.0 120.081047 37078.0 122.036011 3814.0 123.080338 23420.0 124.051857 315502.0 126.030968 4584.0 139.075302 522642.0 139.377457 2645.0 148.075623 174002.0 150.40979 2869.0 155.069839 11681.0 155.373581 2963.0 165.054565 2473433.0 166.058136 3703.0 177.048889 3112.0 185.151062 3426.0 262.928284 6336.0 271.119507 4525.0 280.936127 5068.0 286.143402 3775576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105292 PEPMASS=308.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-11-7-12(2)9-14(8-11)18-17(19)13-5-6-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19) INCHIAUX=LVGMUNFAQTXXSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105292 SCANS=2858 56.534061 2222.0 58.244678 2599.0 73.949318 2602.0 85.168137 2478.0 92.375198 2500.0 103.399406 2315.0 104.281036 2467.0 224.774704 2210.0 308.125183 1110881.0 326.134033 4197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105293 PEPMASS=320.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-11-7-12(2)9-14(8-11)18-17(19)13-5-6-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19) INCHIAUX=LVGMUNFAQTXXSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105293 SCANS=2859 72.011871 1968.0 80.64753 2031.0 91.523621 2222.0 108.673737 2400.0 132.501373 2195.0 145.763412 2326.0 154.38028 2287.0 167.981033 1923.0 175.396194 2184.0 319.986847 13858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105294 PEPMASS=462.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="propyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroq uinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(Br)c1 INCHI=InChI=1S/C23H28BrNO4/c1-6-9-29-22(27)19-13(2)25-16-11-23(3,4)12-17(26)21(16)20(19)14-7-8-18(28-5)15(24)10-14/h7-8,10,20,25H,6,9,11-12H2,1-5H3 INCHIAUX=DSIVFFWGRJVLEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105294 SCANS=2860 54.42857 4198.0 63.362099 4125.0 63.4566 7638.0 63.459648 5916.0 73.260193 4812.0 75.713669 4735.0 76.521233 4226.0 100.289803 4575.0 109.603317 4627.0 122.201561 4758.0 135.351288 5898.0 150.054626 6984.0 175.1008 10590.0 176.384155 5790.0 178.04953 164053.0 189.113159 58836.0 216.101959 84334.0 218.115494 5609.0 233.162369 6521.0 233.189178 11135.0 234.112106 11044672.0 235.040207 10806.0 274.978821 44231.0 276.158997 28761448.0 277.347015 44261.0 304.193848 7286.0 402.069366 239809.0 420.065765 51629.0 462.12616 2026975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105295 PEPMASS=460.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="propyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroq uinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(Br)c1 INCHI=InChI=1S/C23H28BrNO4/c1-6-9-29-22(27)19-13(2)25-16-11-23(3,4)12-17(26)21(16)20(19)14-7-8-18(28-5)15(24)10-14/h7-8,10,20,25H,6,9,11-12H2,1-5H3 INCHIAUX=DSIVFFWGRJVLEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105295 SCANS=2861 54.430889 2472.0 76.995018 2651.0 78.918694 565296.0 80.43959 2645.0 81.792068 3207.0 82.413498 3178.0 94.693916 2440.0 96.929443 6361.0 97.068283 2814.0 101.328667 2852.0 104.302467 3387.0 110.731537 2682.0 142.427292 2834.0 170.097244 5527.0 180.101685 4070.0 186.091309 3507.0 188.108109 20370.0 192.102676 3435.0 213.079773 2897.0 213.884384 2715.0 214.087631 4416.0 216.066193 4102.0 217.297104 3017.0 231.08934 4512.0 232.096786 3703.0 256.133881 6451.0 258.114105 10864.0 274.144684 255839.0 346.331055 2812.0 355.9823 4672.0 358.04425 6526.0 390.006104 2975.0 400.054932 15428.0 460.112732 1613177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105296 PEPMASS=484.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="propyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroq uinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(Br)c1 INCHI=InChI=1S/C23H28BrNO4/c1-6-9-29-22(27)19-13(2)25-16-11-23(3,4)12-17(26)21(16)20(19)14-7-8-18(28-5)15(24)10-14/h7-8,10,20,25H,6,9,11-12H2,1-5H3 INCHIAUX=DSIVFFWGRJVLEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105296 SCANS=2862 69.827263 4173.0 87.814751 3710.0 185.402435 4068.0 278.023132 3760.0 330.088715 7151.0 442.062622 6701.0 469.085114 8144.0 484.10907 16244167.0 502.119965 82939.0 525.135193 515717.0 526.14093 8324.0 544.171387 5637.0 740.280457 6360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105297 PEPMASS=496.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="propyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroq uinoline-3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(Br)c1 INCHI=InChI=1S/C23H28BrNO4/c1-6-9-29-22(27)19-13(2)25-16-11-23(3,4)12-17(26)21(16)20(19)14-7-8-18(28-5)15(24)10-14/h7-8,10,20,25H,6,9,11-12H2,1-5H3 INCHIAUX=DSIVFFWGRJVLEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105297 SCANS=2863 71.3396 3046.0 72.824692 2902.0 73.960861 3293.0 78.918587 271728.0 80.916458 6026.0 82.404549 3262.0 82.409721 3377.0 88.452972 2859.0 96.929047 4150.0 104.29985 3347.0 148.006531 3035.0 160.397583 2915.0 174.294708 3372.0 185.420502 2623.0 185.931351 6547.0 188.108353 3124.0 203.148849 2724.0 274.144562 283276.0 343.15448 3139.0 358.045044 5126.0 359.873535 4294.0 383.677917 3736.0 394.871979 2862.0 400.054504 14463.0 436.057556 6119.0 460.112915 2045231.0 462.7164 3976.0 478.104645 22147.0 496.085419 140981.0 744.40741 3342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105298 PEPMASS=318.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(O)=Nc1cccc(C=CC(=O)c2ccccc2)c1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-13-21(24)22-19-12-8-9-17(16-19)14-15-20(23)18-10-6-4-7-11-18/h2-16H,1H3,(H,22,24)/b3-2+,13-5+,15-14+ INCHIAUX=BTDSMOAKJWXTOF-SXNMHBTQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105298 SCANS=2864 53.039059 3042.0 55.054699 5674.0 55.974159 2718.0 58.006069 2670.0 58.591068 2861.0 58.84507 2226.0 59.769508 2528.0 65.038857 20460.0 67.054619 298894.0 69.033821 3678.0 69.070236 62599.0 91.054314 31429.0 92.371147 3573.0 94.065323 47215.0 95.04924 722579.0 103.053841 15988.0 105.033501 329634.0 105.07019 4085.0 117.070107 4671.0 129.069733 12290.0 131.038101 6276.0 131.04921 185958.0 131.085526 505075.0 132.043869 4360.0 138.204437 2665.0 141.837173 2512.0 142.60408 2632.0 144.044327 3722.0 146.059952 41744.0 147.080658 7007.0 156.081253 3352.0 160.112335 4875.0 170.059906 78368.0 170.095367 12882.0 172.039139 24523.0 172.075836 6870.0 179.085373 12247.0 180.081116 3266.0 180.630234 2958.0 182.059814 29638.0 183.067596 10582.0 184.074341 5733.0 185.082138 2926.0 188.106995 58524.0 194.096085 11352.0 196.075241 30947.0 196.111298 3172.0 198.090912 77191.0 199.132111 2782.0 204.079712 11260.0 206.096268 328250.0 207.081543 4254.0 212.106339 3864.0 215.085022 4764.0 218.095169 3016.0 222.09137 91170.0 224.10672 204597.0 230.095215 15720.0 232.075455 155769.0 232.102066 3435.0 243.103958 13615.0 246.091019 154261.0 250.08577 86868.0 255.117111 4317.0 257.081909 11267.0 257.118225 2714.0 258.091339 139054.0 258.125671 16395.0 270.090027 4027.0 271.098328 6097.0 272.106476 19173.0 272.142914 41835.0 276.101105 30723.0 276.137604 41607.0 282.127258 15690.0 285.114594 6337.0 294.916687 3905.0 300.137695 352405.0 318.148315 1780109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105299 PEPMASS=316.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(O)=Nc1cccc(C=CC(=O)c2ccccc2)c1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-13-21(24)22-19-12-8-9-17(16-19)14-15-20(23)18-10-6-4-7-11-18/h2-16H,1H3,(H,22,24)/b3-2+,13-5+,15-14+ INCHIAUX=BTDSMOAKJWXTOF-SXNMHBTQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105299 SCANS=2865 65.039284 662572.0 67.055023 16055.0 69.028831 7810.0 71.776947 8535.0 74.120117 7759.0 75.415413 8018.0 82.398903 10539.0 92.050529 10928.0 93.034554 2122387.0 118.029793 41329.0 118.656197 12979.0 119.050232 593559.0 132.045166 15265.0 136.206451 11570.0 144.045456 49464.0 147.044586 19749.0 169.052795 37783.0 170.061813 38249.0 181.053925 49914.0 182.060974 74320.0 184.076889 123607.0 192.081909 373878.0 194.097504 433507.0 196.076691 275769.0 203.074387 44798.0 204.082275 113423.0 207.069138 11600.0 207.988297 40125.0 210.092529 139112.0 220.077087 58829.0 221.084702 18705.0 222.092667 6173783.0 232.078659 15747.0 236.109634 13765.0 237.080597 112703.0 238.088013 63422.0 246.092926 293293.0 248.070877 97899.0 249.078064 71373.0 261.079163 352724.0 266.081604 85746.0 270.130859 11550.0 274.087433 84967.0 274.117767 10459.0 286.124084 16507.0 287.096222 35200.0 288.140015 20034.0 298.125092 78132.0 301.111328 19974.0 314.119049 13765.0 316.13443 38875260.0 317.593597 10901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105300 PEPMASS=340.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(O)=Nc1cccc(C=CC(=O)c2ccccc2)c1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-13-21(24)22-19-12-8-9-17(16-19)14-15-20(23)18-10-6-4-7-11-18/h2-16H,1H3,(H,22,24)/b3-2+,13-5+,15-14+ INCHIAUX=BTDSMOAKJWXTOF-SXNMHBTQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105300 SCANS=2866 82.390877 23678.0 85.389793 12881.0 143.253693 17675.0 207.379044 15959.0 324.098114 28684.0 338.513611 18508.0 339.124512 18586.0 340.13031 62839640.0 358.14151 23926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105301 PEPMASS=362.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(O)=Nc1cccc(C=CC(=O)c2ccccc2)c1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-13-21(24)22-19-12-8-9-17(16-19)14-15-20(23)18-10-6-4-7-11-18/h2-16H,1H3,(H,22,24)/b3-2+,13-5+,15-14+ INCHIAUX=BTDSMOAKJWXTOF-SXNMHBTQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105301 SCANS=2867 56.116951 2648.0 56.7244 2215.0 60.341709 2187.0 62.128502 2212.0 66.044853 2400.0 71.059357 2255.0 73.957283 2532.0 78.817436 2401.0 93.034401 13225.0 114.983032 2013.0 119.049767 3486.0 121.01696 2056.0 157.98381 2271.0 175.822388 2377.0 209.988693 4198.0 222.092407 44261.0 240.761734 2598.0 271.068665 2264.0 316.134277 459771.0 345.571472 2551.0 362.17746 43231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105302 PEPMASS=396.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1cccc(I)c1)NCC2 INCHI=InChI=1S/C17H18INO2/c1-20-15-9-11-6-7-19-17(14(11)10-16(15)21-2)12-4-3-5-13(18)8-12/h3-5,8-10,17,19H,6-7H2,1-2H3 INCHIAUX=UCNGFMBKTSQSLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105302 SCANS=2868 55.476471 4504.0 58.43721 4373.0 66.0467 9533.0 72.282143 4594.0 75.044418 48536.0 79.054657 10928.0 82.433578 4991.0 90.046417 68610.0 91.054283 64023.0 105.069672 31891.0 107.04921 9409.0 108.056633 4998.0 115.054062 74848.0 116.061737 10036.0 117.057243 19364.0 118.041801 4752.0 118.064346 5908.0 119.049141 45544.0 121.065239 8413.0 125.059471 26422.0 128.062302 6939.0 130.065201 19366.0 131.04921 36544.0 131.072861 142567.0 132.045151 9504.0 132.05687 20685.0 133.064926 33177.0 134.072205 18375.0 135.043945 9514.0 135.080566 25910.0 136.052017 38858.0 136.075775 31956.0 137.059586 115027.0 138.067383 24820.0 146.060013 29712.0 147.06781 108487.0 148.051926 11260.0 148.075363 19163.0 149.059555 29182.0 150.067322 255920.0 151.075058 146044.0 152.08316 19878.0 158.035767 5863.0 160.075851 53949.0 161.060303 59518.0 161.083344 244210.0 162.067276 90392.0 162.090744 7015.0 164.070358 1687044.0 165.090836 1230523.0 166.078094 8400.0 167.085846 19227.0 175.07547 10496.0 177.0784 10229.0 178.07843 29651.0 179.093842 6283093.0 181.100586 91992.0 183.080307 6808.0 189.069336 5030.0 191.084763 49461.0 192.10228 92594.0 193.066223 8751.0 193.101273 6304.0 194.072266 145427.0 195.080078 49190.0 197.096512 45276.0 205.064819 31858.0 206.072449 11471.0 207.080551 10725.0 208.087708 106752.0 209.095764 1039538.0 211.074997 24309.0 216.950531 2421188.0 219.080383 38928.0 220.08812 32850.0 221.095703 879649.0 222.067734 22614.0 222.103546 23325.0 223.074188 7196.0 224.083115 35779.0 225.090164 128543.0 230.964005 5469.0 231.96109 179030.0 237.090515 1185338.0 238.098511 156371.0 239.106079 390815.0 240.114029 166778.0 240.950348 177224.0 251.106277 365439.0 252.113998 3102694.0 254.11647 10824.0 257.976562 23860.0 268.133453 72574.0 269.140778 37234.0 284.103516 5387.0 303.974915 11804.0 304.981995 11716.0 316.982483 8879.0 319.966553 8698.0 320.976776 11780.0 331.968231 42332.0 332.974487 56066.0 334.99115 9445.0 346.991425 46150.0 347.999603 531472.0 348.968079 41329.0 351.99292 8997.0 353.003052 133118.0 363.990021 153898.0 365.001282 128557.0 367.018036 742708.0 377.000946 34270.0 379.018097 2473151.0 381.019348 46067.0 396.044647 21232346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105303 PEPMASS=395.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1cccc(I)c1)NCC2 INCHI=InChI=1S/C17H18INO2/c1-20-15-9-11-6-7-19-17(14(11)10-16(15)21-2)12-4-3-5-13(18)8-12/h3-5,8-10,17,19H,6-7H2,1-2H3 INCHIAUX=UCNGFMBKTSQSLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105303 SCANS=2869 59.04533 2381.0 65.287498 2953.0 88.63166 2937.0 104.322937 3172.0 177.043869 2631.0 230.097733 5800.0 231.104385 17439.0 232.111877 4084.0 243.104172 3266.0 247.098068 27452.0 260.103668 3094.0 261.114532 4314.0 262.122742 99084.0 274.122803 5929.0 289.130615 6246.0 291.149963 23444.0 294.275513 2758.0 300.117676 109851.0 321.134888 4012.0 322.143494 18154.0 326.724426 2943.0 335.138336 138000.0 351.004639 34406.0 353.150513 4583.0 363.004852 13137.0 364.983215 9667.0 365.993927 21358.0 378.0 5070.0 379.000824 124083.0 380.008575 72028.0 393.01355 4202.0 395.032562 3161610.0 396.044769 6694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105304 PEPMASS=367.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-{[4-(2-furylcarbonyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccco4)CC3)c2c1 INCHI=InChI=1S/C21H22N2O4/c1-2-15-5-6-18-17(12-15)16(13-20(24)27-18)14-22-7-9-23(10-8-22)21(25)19-4-3-11-26-19/h3-6,11-13H,2,7-10,14H2,1H3 INCHIAUX=LFHNVTKRYWORIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105304 SCANS=2870 54.11092 2407.0 68.049828 3804.0 69.057892 4303.0 73.94838 2919.0 83.060722 34534.0 84.068451 4324.0 92.372437 3122.0 95.01284 453847.0 97.075974 5599.0 99.05471 2800.0 111.055321 6710.0 129.935089 2620.0 138.05484 178310.0 159.080338 215351.0 164.070465 149722.0 175.075653 20878.0 179.08107 18289.0 181.096024 12288.0 185.095901 3850.0 187.075455 34254.0 189.090805 3342.0 193.096802 13540.0 213.089722 5104.0 228.101379 3854.0 230.117386 69409.0 253.086151 4316.0 255.148193 45937.0 271.143707 24689.0 280.096832 4024.0 299.138763 79909.0 317.148895 18445.0 324.122467 451149.0 339.168579 24532.0 365.348969 3057.0 367.164795 2793499.0 368.996185 2979.0 412.225311 3945.0 483.659302 3201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105305 PEPMASS=389.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-{[4-(2-furylcarbonyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccco4)CC3)c2c1 INCHI=InChI=1S/C21H22N2O4/c1-2-15-5-6-18-17(12-15)16(13-20(24)27-18)14-22-7-9-23(10-8-22)21(25)19-4-3-11-26-19/h3-6,11-13H,2,7-10,14H2,1H3 INCHIAUX=LFHNVTKRYWORIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105305 SCANS=2871 61.793289 2672.0 62.53471 2597.0 62.591068 2748.0 78.337173 2676.0 85.279793 2400.0 89.208763 2801.0 96.872498 3031.0 141.61293 3050.0 389.146698 3393824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105306 PEPMASS=367.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccccc4F)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23FN2O2/c1-16-6-7-19-18(13-22(26)27-21(19)12-16)15-25-10-8-24(9-11-25)14-17-4-2-3-5-20(17)23/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=TVICGAPIQYLZDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105306 SCANS=2872 54.58659 4087.0 56.049919 52567.0 57.057899 4742.0 57.30117 3388.0 58.06551 15423.0 68.049782 6411.0 70.065407 22142.0 71.060623 32628.0 71.073097 6063.0 72.094658 3808.0 83.029266 44970.0 83.060547 1274687.0 84.068283 114310.0 85.076134 198495.0 86.083939 9294.0 87.091972 8886.0 89.052094 4478.0 97.075989 801150.0 97.494324 4308.0 98.083603 23833.0 99.091782 24216.0 109.044701 6675694.0 122.052467 9594.0 131.083908 5540.0 137.063324 25411.0 138.071167 71727.0 145.064529 121287.0 147.080688 6589.0 149.063721 31353.0 150.070511 31224.0 151.078568 18592.0 152.086777 689398.0 159.081223 5229.0 161.059341 9837.0 163.080536 5296.0 163.09877 145970.0 164.086533 41258.0 165.081848 16286.0 172.051178 4135.0 173.059631 19346.0 173.107208 71933.0 174.067795 36909.0 174.090805 7493.0 175.07428 46592.0 179.096832 4877.0 182.962463 4536.0 187.07428 7415.0 188.107025 28336.0 191.097595 62631.0 192.105255 35672.0 193.113312 147703.0 194.121277 55790.0 198.62558 4428.0 202.086533 37739.0 203.093063 91720.0 205.11499 4751.0 207.128723 7240.0 214.086105 65934.0 215.094269 34963.0 216.101517 685466.0 225.105835 6359.0 228.102509 22523.0 229.133286 19823.0 230.116409 6368.0 230.141724 17516.0 240.101288 19813.0 253.103073 39234.0 255.112885 26727.0 257.127991 290707.0 258.13562 562892.0 269.097076 4927.0 281.09668 26126.0 283.111237 6813.0 285.084106 5075.0 324.137482 19867.0 339.182678 7776.0 365.36319 6680.0 367.180756 18863630.0 369.008575 6544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105307 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccccc4F)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23FN2O2/c1-16-6-7-19-18(13-22(26)27-21(19)12-16)15-25-10-8-24(9-11-25)14-17-4-2-3-5-20(17)23/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=TVICGAPIQYLZDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105307 SCANS=2873 51.041969 2359.0 68.24987 2437.0 73.962807 3368.0 78.121422 2331.0 85.648521 2129.0 86.096336 3762.0 92.392036 2992.0 104.300163 2962.0 240.72467 3004.0 267.131042 2355.0 277.377167 2497.0 389.162842 554683.0 407.172821 4612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105308 PEPMASS=417.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(4-methoxyphenyl)-1,3-dimethyl-8-(2-pyridylmethyl)-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccn2)cc1 INCHI=InChI=1S/C22H20N6O3/c1-25-19-18(20(29)26(2)22(25)30)28-13-17(14-7-9-16(31-3)10-8-14)27(21(28)24-19)12-15-6-4-5-11-23-15/h4-11,13H,12H2,1-3H3 INCHIAUX=UBCRRGWRFBTMRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105308 SCANS=2874 65.039047 8821.0 66.046738 7782.0 80.049713 68611.0 92.049553 8804.0 93.05735 1085094.0 97.039291 15756.0 110.060013 90750.0 119.060303 6053.0 121.065071 50396.0 123.825851 4392.0 145.075638 33691.0 146.059845 20184.0 147.067963 9747.0 158.071106 7529.0 173.070587 17641.0 185.08139 6549.0 188.081924 39462.0 191.035904 4854.0 194.067017 25280.0 199.073349 10106.0 200.079361 5648.0 202.097702 9539.0 207.066666 4886.0 208.075562 138905.0 209.082245 7202.0 210.071136 6520.0 210.0914 52182.0 212.106232 9693.0 213.093079 5458.0 222.072021 4774.0 222.091934 83495.0 223.098846 1033259.0 224.085724 6088.0 224.106659 90097.0 237.101761 64175.0 238.109604 23995.0 239.067261 8507.0 239.092926 22195.0 240.099915 122169.0 249.103989 6632.0 252.086258 5551.0 253.070969 21855.0 253.107162 19834.0 262.09613 4580.0 263.104279 34110.0 264.110992 34800.0 267.086914 27940.0 268.09494 632666.0 270.098938 17153.0 274.098785 4624.0 276.112274 36271.0 279.121765 8461.0 281.102142 57666.0 282.098083 33079.0 284.113861 6209.0 285.098389 17879.0 290.115326 8315.0 291.123108 141258.0 305.140228 4335.0 309.107971 30211.0 310.092682 171607.0 312.110687 5003.0 315.123444 10343.0 317.128845 18187.0 319.121735 7982.0 323.100739 9079.0 324.10791 124485.0 325.11618 2850798.0 329.103088 10014.0 330.107239 7508.0 332.149841 843147.0 338.124054 261222.0 345.124054 49632.0 360.144745 552089.0 360.197571 9915.0 385.135803 33489.0 400.138092 9257.0 402.141022 84591.0 414.958984 17852.0 416.152527 18718.0 417.165985 17987622.0 419.387146 18669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105309 PEPMASS=439.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(4-methoxyphenyl)-1,3-dimethyl-8-(2-pyridylmethyl)-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccn2)cc1 INCHI=InChI=1S/C22H20N6O3/c1-25-19-18(20(29)26(2)22(25)30)28-13-17(14-7-9-16(31-3)10-8-14)27(21(28)24-19)12-15-6-4-5-11-23-15/h4-11,13H,12H2,1-3H3 INCHIAUX=UBCRRGWRFBTMRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105309 SCANS=2875 50.46109 2313.0 71.002472 2600.0 71.486511 2627.0 104.281647 4190.0 110.238678 2910.0 212.753113 2650.0 247.432816 2881.0 416.065033 2632.0 439.148315 1316965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105310 PEPMASS=415.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-(4-methoxyphenyl)-1,3-dimethyl-8-(2-pyridylmethyl)-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccn2)cc1 INCHI=InChI=1S/C22H20N6O3/c1-25-19-18(20(29)26(2)22(25)30)28-13-17(14-7-9-16(31-3)10-8-14)27(21(28)24-19)12-15-6-4-5-11-23-15/h4-11,13H,12H2,1-3H3 INCHIAUX=UBCRRGWRFBTMRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105310 SCANS=2876 54.039761 2828.0 73.963364 2709.0 100.876648 3086.0 104.302589 3346.0 121.404167 3086.0 176.948288 3099.0 190.5 2723.0 193.060303 69435.0 209.699219 11615.0 278.913544 11860.0 322.094604 150708.0 371.125427 5657.0 383.125671 4787.0 384.133026 12856.0 385.10434 12460.0 399.121063 40938.0 400.128967 818935.0 415.152649 2175288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105311 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Desmethoxyyangonin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=Cc2ccccc2)oc(=O)c1 INCHI=InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ INCHIAUX=DKKJNZYHGRUXBS-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105311 SCANS=2877 51.768841 2392.0 59.21883 2523.0 68.997566 36643.0 91.054527 5713.0 92.383423 2985.0 95.04892 4734.0 99.04422 3737.0 103.054153 27760.0 108.533333 2969.0 115.053741 3821.0 123.043892 3467.0 125.023277 6204.0 128.062759 6689.0 129.069916 23960.0 131.04921 726729.0 141.069901 267668.0 141.079407 5883.0 142.07811 11739.0 143.085388 18152.0 145.065247 10535.0 152.062378 19713.0 153.069458 52215.0 154.832016 2978.0 155.048981 45637.0 155.085266 19773.0 158.071915 6426.0 159.081009 4111.0 161.096069 3143.0 165.069824 7107.0 168.057083 72720.0 169.064774 186637.0 170.072815 25541.0 173.095932 48928.0 179.049194 86629.0 181.065643 3631.0 183.080399 154296.0 186.067474 183714.0 187.074219 6099.0 196.050873 3628.0 197.059708 108971.0 201.090988 861785.0 211.075287 76546.0 212.466721 3303.0 228.190277 5710.0 229.085846 5534686.0 229.988297 4781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105312 PEPMASS=251.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Desmethoxyyangonin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=Cc2ccccc2)oc(=O)c1 INCHI=InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ INCHIAUX=DKKJNZYHGRUXBS-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105312 SCANS=2878 61.216091 2162.0 74.290672 2132.0 91.883041 2313.0 96.45195 2222.0 98.98423 18106.0 101.951012 2557.0 118.855522 2291.0 131.001724 4080.0 133.969208 3222.0 135.080505 2727.0 137.609497 2212.0 138.192108 2200.0 169.064819 30244.0 190.063934 17108.0 190.565781 2662.0 199.06929 22107.0 208.074966 3891.0 208.549622 6557.0 227.956085 4702.0 251.067657 418566.0 251.10553 61482.0 251.162704 9447.0 251.202454 2794.0 267.138397 3424.0 269.077057 11680.0 290.914551 2072.0 393.447174 2259.0 502.915405 2727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105313 PEPMASS=300.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenylpropyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(C)c2ccccc2)cc1OC INCHI=InChI=1S/C18H21NO3/c1-13(14-7-5-4-6-8-14)12-19-18(20)15-9-10-16(21-2)17(11-15)22-3/h4-11,13H,12H2,1-3H3,(H,19,20) INCHIAUX=IPFGKIZLLKODSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105313 SCANS=2879 50.152809 2632.0 50.890129 3196.0 62.146111 3172.0 65.03907 3856.0 73.957626 3145.0 79.054497 7059.0 82.400612 3305.0 91.054367 1254390.0 100.659439 3020.0 104.288887 4066.0 105.035141 3012.0 107.049004 37422.0 109.028862 9932.0 119.08548 240486.0 124.051826 424603.0 126.031479 3644.0 139.075272 714421.0 144.079788 3535.0 155.069595 12401.0 162.091278 32654.0 164.070145 3413.0 165.05455 3694330.0 166.747345 3201.0 182.081024 99620.0 201.319305 3102.0 209.488708 3605.0 223.905807 3246.0 277.030701 5783.0 279.537506 3557.0 300.158905 4835072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105314 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenylpropyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(C)c2ccccc2)cc1OC INCHI=InChI=1S/C18H21NO3/c1-13(14-7-5-4-6-8-14)12-19-18(20)15-9-10-16(21-2)17(11-15)22-3/h4-11,13H,12H2,1-3H3,(H,19,20) INCHIAUX=IPFGKIZLLKODSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105314 SCANS=2880 51.664001 3158.0 67.749557 3193.0 104.284523 3488.0 110.458382 2756.0 140.384201 3034.0 157.975113 4576.0 170.242294 3667.0 307.117096 10112.0 320.649048 6101.0 322.1409 5972205.0 323.644043 5603.0 330.88501 3414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105315 PEPMASS=330.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(9-methyl-5,6,7-trihydropyrazolo[1,5-c]quinazolin-6-yl)chromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2n(n1)C(c1coc3ccccc3c1=O)Nc1ccccc1-2 INCHI=InChI=1S/C20H15N3O2/c1-12-10-17-13-6-2-4-8-16(13)21-20(23(17)22-12)15-11-25-18-9-5-3-7-14(18)19(15)24/h2-11,20-21H,1H3 INCHIAUX=CCTOSKRZCADIPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105315 SCANS=2881 53.10482 22781.0 54.778172 17343.0 55.367962 19083.0 60.332241 32793.0 60.3353 27381.0 73.960327 22530.0 73.984299 22537.0 91.054428 102767.0 92.385384 26453.0 95.214722 19761.0 121.028503 39680.0 132.883575 19463.0 147.043945 30137290.0 154.065277 29595.0 156.080276 202984.0 169.063278 27359.0 183.078842 24005.0 184.086792 60370000.0 210.102371 181980.0 314.101166 116803.0 315.09845 38600.0 328.107483 668144.0 328.580353 33667.0 329.114746 45100.0 330.123047 80646320.0 331.675934 42139.0 331.716827 23134.0 352.259613 23499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105316 PEPMASS=352.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(9-methyl-5,6,7-trihydropyrazolo[1,5-c]quinazolin-6-yl)chromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2n(n1)C(c1coc3ccccc3c1=O)Nc1ccccc1-2 INCHI=InChI=1S/C20H15N3O2/c1-12-10-17-13-6-2-4-8-16(13)21-20(23(17)22-12)15-11-25-18-9-5-3-7-14(18)19(15)24/h2-11,20-21H,1H3 INCHIAUX=CCTOSKRZCADIPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105316 SCANS=2882 77.804367 3229.0 87.501137 3059.0 104.291168 4200.0 138.933136 3500.0 185.408493 3895.0 206.072372 3645.0 270.961853 4117.0 351.095337 7056.0 352.105194 12322705.0 370.113495 5766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105317 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-15-9-17(22-3)16(21-2)8-13(15)18(14)19/h4-10H,1-3H3 INCHIAUX=YHXIOAVHEXKZCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105317 SCANS=2883 52.495659 2993.0 58.288761 3036.0 75.93737 2759.0 91.054619 43014.0 92.418861 3181.0 105.862244 3672.0 121.064873 37082.0 133.401505 3141.0 136.266739 4912.0 149.023193 17188.0 151.075302 13839.0 166.881073 3022.0 180.04129 12071.0 198.051819 49595.0 211.074493 4218.0 213.091263 6229.0 217.377792 3087.0 225.092331 5149.0 226.098831 17315.0 230.889786 3654.0 241.086182 12109.0 242.093033 15098.0 248.899765 21722.0 252.078201 6429.0 254.092392 35367.0 255.066315 5726.0 257.117157 205908.0 266.910797 14515.0 267.063049 5761.0 269.080292 119207.0 270.087585 23818.0 271.917542 3391.0 281.08139 14148.0 282.08902 4520.0 283.060364 20513.0 284.068359 23824.0 285.110443 4016.0 297.075317 186880.0 298.083252 302201.0 311.095245 4000.0 313.106781 8351415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105318 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-15-9-17(22-3)16(21-2)8-13(15)18(14)19/h4-10H,1-3H3 INCHIAUX=YHXIOAVHEXKZCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105318 SCANS=2884 63.32962 2452.0 64.591782 2862.0 68.598183 3202.0 73.980621 2858.0 82.431923 2716.0 83.822777 2899.0 125.04538 2965.0 177.438141 2753.0 320.066498 14663.0 335.088806 5027672.0 353.097656 22786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105319 PEPMASS=295.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105319 SCANS=2885 77.583191 3823.0 79.054123 7066.0 84.960258 4437.0 92.37426 5524.0 93.070427 4943.0 103.054512 3670.0 105.069901 56476.0 120.057693 3963.0 121.064682 25279.0 123.532532 4293.0 129.033356 1210393.0 147.043884 207731.0 149.059601 1744479.0 167.084976 17542.0 173.02327 60651.0 178.0793 5051.0 180.092529 5750.0 191.032852 7098.0 193.100998 16608.0 195.080048 112367.0 195.116119 22730.0 205.102142 16608.0 208.088715 14247.0 209.095901 20991.0 221.095917 86272.0 223.110947 18199.0 233.095398 6192.0 237.08931 9546.0 249.090134 110136.0 250.099258 6169.0 251.106186 141881.0 253.085037 9302.0 277.085388 2833977.0 280.074005 22692.0 293.756226 5505.0 293.793854 19319.0 294.090759 15807.0 295.095947 22257542.0 296.406677 21629.0 296.449066 7675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105320 PEPMASS=293.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105320 SCANS=2886 53.84206 2880.0 55.605888 2508.0 58.042599 2442.0 68.995049 3757.0 74.319702 2573.0 79.878769 2691.0 92.995613 12691.0 94.970627 2422.0 101.039543 773524.0 145.623627 2953.0 148.199219 3022.0 158.84082 2668.0 176.225098 2338.0 176.663116 2546.0 184.86911 3027.0 221.096848 41245.0 242.986359 24682.0 248.822159 3859.0 249.09198 3613718.0 270.221527 3106.0 292.982574 231271.0 293.081909 459056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105321 PEPMASS=317.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105321 SCANS=2887 71.307541 2508.0 72.045067 2085.0 73.95076 2769.0 76.283363 2391.0 92.371887 2883.0 133.755768 2954.0 136.206146 2667.0 151.801208 2815.0 185.385986 2279.0 214.125137 2591.0 317.077881 1682200.0 335.088135 19143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105322 PEPMASS=587.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105322 SCANS=2888 53.0406 2626.0 59.792889 2890.0 70.661957 2825.0 71.083588 2748.0 75.721603 3284.0 77.59742 3633.0 91.306198 2524.0 101.039597 124962.0 104.300461 3735.0 118.664299 3258.0 221.098999 4053.0 249.09227 913890.0 293.082123 1066755.0 337.887115 3069.0 373.697418 3681.0 450.986725 3050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105323 PEPMASS=295.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105323 SCANS=2889 52.72953 2549.0 53.387878 2417.0 60.53244 2545.0 71.531837 2495.0 71.76609 2470.0 90.976768 3208.0 92.370277 3121.0 93.070236 2392.0 104.277908 3396.0 105.069809 6168.0 118.644958 3113.0 121.064934 3433.0 129.03363 177460.0 144.106201 2630.0 147.04425 27303.0 149.059845 260250.0 173.023514 5529.0 195.080505 16819.0 213.547318 3024.0 216.978027 4175.0 219.693787 3114.0 221.096848 6123.0 234.988083 65429.0 249.090302 12727.0 251.106033 16866.0 277.085693 385680.0 280.076599 3104.0 295.096375 3519651.0 296.405579 3417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105324 PEPMASS=293.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105324 SCANS=2890 67.067917 2669.0 79.957191 39245.0 81.380722 2481.0 92.37693 3779.0 101.039673 391392.0 104.282707 2484.0 118.654999 2798.0 156.954803 4267.0 192.514099 2500.0 198.693222 2682.0 221.097153 16624.0 249.0923 1853634.0 274.881439 26153.0 292.893799 18696.0 293.082397 172294.0 293.180298 273909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105325 PEPMASS=313.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[3-(2-(3-pyridyl)piperidyl)prop-1-ynyl]cycloheptan-1-ol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1(C#CCN2CCCCC2c2cccnc2)CCCCCC1 INCHI=InChI=1S/C20H28N2O/c23-20(11-4-1-2-5-12-20)13-8-16-22-15-6-3-10-19(22)18-9-7-14-21-17-18/h7,9,14,17,19,23H,1-6,10-12,15-16H2 INCHIAUX=QIUQYYZJIZDBNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105325 SCANS=2891 55.054649 134173.0 55.131969 4446.0 56.04995 22789.0 65.03894 27080.0 67.054558 461589.0 68.049789 23669.0 69.070183 39119.0 70.065498 44033.0 77.421577 4333.0 79.054398 509500.0 80.049652 292576.0 81.057716 6070.0 81.07003 190575.0 82.065208 55019.0 82.406113 7418.0 83.049332 4366.0 83.073051 10378.0 84.080856 50129.0 91.05426 1902600.0 92.049454 152155.0 92.061996 29747.0 92.067757 5021.0 93.057404 29784.0 93.069893 292271.0 94.065117 212400.0 95.073357 6482.0 95.085457 84869.0 96.080673 21165.0 97.101044 10050.0 98.096321 83659.0 103.054237 8247.0 105.069748 1613811.0 106.064957 139911.0 107.072517 18589.0 107.085297 220992.0 108.080673 30558.0 109.064011 5071.0 109.088081 5998.0 109.101357 43010.0 111.482727 4742.0 115.053871 9026.0 117.056763 59748.0 117.069633 31135.0 118.064888 629829.0 119.072739 79277.0 119.085136 22796.0 120.080551 628517.0 121.088058 10068.0 121.100906 4342.0 122.095711 9103.0 123.103683 6257.0 126.148758 4713.0 129.069595 26523.0 130.064758 79505.0 131.072937 52891.0 131.085358 223166.0 132.080475 284709.0 132.091858 10751.0 133.089813 18331.0 133.100922 509542.0 134.096451 170230.0 134.108383 29195.0 135.104126 45129.0 135.116608 184069.0 136.112 18362.0 137.096024 5383.0 142.064819 4963.0 143.085541 4968.0 144.080688 95418.0 145.088043 6024.0 145.100052 8934.0 146.096146 284071.0 147.091568 27705.0 147.104263 34808.0 148.111801 166844.0 149.022797 9971.0 149.119568 121148.0 150.127533 142085.0 156.080505 25198.0 158.096161 75957.0 159.091476 7316.0 160.111038 32646.0 161.106995 904030.0 162.127548 193570.0 163.122589 1189532.0 164.14325 70935.0 165.138474 18332.0 169.101944 6199.0 170.096359 20327.0 171.089722 9159.0 172.11174 7378.0 173.106995 48774.0 174.127075 17016.0 175.122574 1621123.0 176.142807 123732.0 177.150742 102639.0 182.096329 11111.0 183.116562 17201.0 184.112076 22590.0 185.106628 10662.0 188.143143 36108.0 189.13858 9571.0 193.133865 5989.0 195.115936 35034.0 196.111252 7179.0 197.131866 29779.0 198.127747 115439.0 199.122467 395931.0 201.138184 124915.0 202.158371 170151.0 203.166397 10189.0 209.133713 5831.0 210.127243 9272.0 212.143082 170177.0 212.165451 5617.0 213.117661 6177.0 213.138184 38507.0 214.16066 9844.0 216.173874 125379.0 225.138382 7409.0 226.15799 31891.0 227.153519 8217.0 236.143066 8423.0 237.136597 8731.0 238.15834 60953.0 240.173935 9967.0 241.169739 31818.0 248.899231 8367.0 250.157913 6654.0 251.178558 26836.0 252.173538 50649.0 253.168823 53019.0 266.189758 98964.0 267.184937 20002.0 268.205383 230456.0 270.18457 20553.0 278.188904 83578.0 286.21698 39085.0 293.201843 42272.0 295.216125 5004914.0 311.799072 6362.0 313.226532 26103704.0 314.660553 9003.0 333.225525 4866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105326 PEPMASS=295.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[3-(2-(3-pyridyl)piperidyl)prop-1-ynyl]cycloheptan-1-ol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1(C#CCN2CCCCC2c2cccnc2)CCCCCC1 INCHI=InChI=1S/C20H28N2O/c23-20(11-4-1-2-5-12-20)13-8-16-22-15-6-3-10-19(22)18-9-7-14-21-17-18/h7,9,14,17,19,23H,1-6,10-12,15-16H2 INCHIAUX=QIUQYYZJIZDBNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105326 SCANS=2892 55.054668 22572.0 56.049881 4206.0 65.038963 5854.0 67.054581 118108.0 68.461823 3056.0 69.070099 5835.0 70.065437 23789.0 73.955727 4076.0 79.054382 119835.0 80.049637 448314.0 81.069923 21068.0 82.065231 19203.0 84.080978 55551.0 91.054268 571117.0 92.049538 43645.0 93.057426 15942.0 93.069847 58363.0 94.065063 81899.0 95.078651 4142.0 95.08551 96519.0 98.096367 124613.0 103.05407 6025.0 104.2883 4043.0 105.069748 504880.0 106.065086 47416.0 107.085373 33659.0 108.080551 7445.0 116.061684 4285.0 117.056541 4757.0 117.070099 14949.0 118.064796 63442.0 119.072937 12853.0 120.080597 899760.0 121.024918 3218.0 122.096413 7841.0 123.457138 3305.0 129.069534 27004.0 130.064819 27256.0 131.074142 8758.0 131.085251 159612.0 132.080505 80578.0 133.089706 8814.0 133.100845 210039.0 134.096298 42195.0 135.10585 4817.0 135.116318 42314.0 141.068939 4412.0 141.827545 4029.0 143.073792 4320.0 143.084991 6649.0 144.080582 25914.0 145.101501 5521.0 146.096054 67339.0 147.092117 6392.0 147.104095 23955.0 148.111755 82646.0 149.119522 13711.0 150.126877 23882.0 155.084259 3920.0 156.081085 7195.0 157.101395 7568.0 157.992767 3863.0 158.096252 27953.0 160.111893 14908.0 161.107071 87830.0 162.127396 54996.0 163.122589 251219.0 164.143051 8115.0 165.138153 24443.0 169.100723 15606.0 170.0961 17764.0 173.107376 7007.0 174.127487 7523.0 175.122604 723254.0 176.143509 12143.0 177.151169 15065.0 182.096558 7451.0 183.116425 28260.0 184.111038 7979.0 185.105591 4913.0 188.143417 24004.0 189.137695 3598.0 195.116898 53957.0 196.112137 5315.0 197.132294 47275.0 198.127457 194786.0 199.122742 144023.0 201.138107 108924.0 202.158691 86946.0 209.131989 15907.0 210.125763 4792.0 212.142731 222801.0 213.137466 5252.0 214.159302 8036.0 216.174179 270542.0 226.158249 18210.0 228.172409 4832.0 235.147415 16371.0 236.14267 14149.0 237.13588 4641.0 238.158707 102352.0 240.174011 21992.0 241.170273 3796.0 251.179092 44099.0 252.174637 51139.0 253.1707 6563.0 261.167053 4564.0 264.173309 17450.0 266.189331 137012.0 267.184906 15383.0 268.2052 450674.0 278.189331 93608.0 293.200684 14364.0 293.904541 6391.0 295.216095 8366240.0 296.533691 6336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105327 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=progesterone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105327 SCANS=2893 53.13625 3467.0 57.52594 2836.0 60.44556 3067.0 60.883801 2808.0 62.199848 3047.0 66.738708 4044.0 67.054604 14190.0 68.867043 3015.0 69.070236 13327.0 69.966423 3419.0 71.049507 12770.0 77.652069 3130.0 79.021057 3093.0 79.054207 37748.0 81.070122 63128.0 83.049301 101700.0 85.064949 83335.0 91.054512 6697.0 93.069939 32258.0 95.085548 60163.0 97.064774 2623006.0 99.08017 3791.0 105.06987 21861.0 107.085289 42846.0 109.064728 1913424.0 109.100906 33717.0 111.07991 3633.0 113.096123 4295.0 117.069969 5370.0 119.085579 39946.0 121.064453 12789.0 121.100952 61083.0 123.080307 160412.0 123.116653 6468.0 125.09597 4109.0 131.084839 32188.0 133.100739 55277.0 135.080688 5500.0 135.116913 25935.0 137.095993 31208.0 143.084641 10461.0 145.100937 47648.0 147.116943 60102.0 149.096252 5863.0 149.132538 15606.0 151.111359 12941.0 157.101013 20654.0 159.116699 71924.0 159.287689 3253.0 161.132095 40838.0 163.111557 39697.0 163.147476 4277.0 169.100922 5809.0 171.116714 43620.0 173.095718 5722.0 173.132416 53873.0 175.111282 11933.0 175.147568 23857.0 177.126938 55729.0 179.142105 4598.0 183.116699 14657.0 185.132172 18129.0 187.111252 18177.0 187.147934 27579.0 189.127625 34875.0 189.163177 13549.0 191.142975 24266.0 195.116989 4353.0 195.245026 3989.0 197.131912 17594.0 197.586365 3229.0 199.14772 21867.0 201.127777 7048.0 201.163544 45132.0 203.14325 6977.0 205.1595 6757.0 209.13353 10943.0 211.147263 14059.0 213.163712 42536.0 215.1436 26112.0 215.179031 54303.0 219.174088 18134.0 223.147614 31952.0 227.142838 5100.0 227.179474 25099.0 229.159424 28139.0 231.173019 5941.0 233.18927 25474.0 237.163788 13677.0 239.179077 70657.0 241.157349 33486.0 245.190582 32675.0 251.177322 6263.0 253.193985 34381.0 255.177704 7964.0 255.209915 83253.0 257.190704 19538.0 269.190491 7212.0 269.224396 5368.0 271.204956 8068.0 273.220428 49045.0 279.210205 123513.0 297.220673 425789.0 312.222168 3493.0 313.789459 4580.0 315.231262 7033178.0 316.684662 5237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105328 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NCCc2c(C)[nH]c3ccccc23)c1 INCHI=InChI=1S/C19H20N2O2/c1-13-16(17-8-3-4-9-18(17)21-13)10-11-20-19(22)14-6-5-7-15(12-14)23-2/h3-9,12,21H,10-11H2,1-2H3,(H,20,22) INCHIAUX=XHPSHYLWRJMRPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105328 SCANS=2894 51.980789 3569.0 57.339161 3392.0 68.0261 7079.0 87.282043 3667.0 91.054321 9627.0 92.025558 5848.0 92.371117 4463.0 101.107697 4107.0 109.064789 9204.0 115.054939 5479.0 117.058273 4780.0 117.069923 25216.0 118.189087 4192.0 118.648468 4769.0 125.059692 80857.0 128.062836 5152.0 130.065536 16049.0 131.085876 11442.0 132.080505 28378.0 135.043976 2011653.0 136.047562 8433.0 143.072891 180155.0 146.096512 16130.0 152.070496 74826.0 156.081253 6072.0 157.088287 45254.0 157.57222 4539.0 157.58551 8750.0 158.096375 18774502.0 158.609985 13946.0 178.086151 348834.0 234.091095 20772.0 235.094818 99744.0 236.103088 78243.0 237.110352 103380.0 250.1241 6812.0 262.085815 32759.0 263.08902 254426.0 265.142212 36552.0 274.123413 19207.0 280.094147 16397.0 281.09964 72357.0 292.132599 178223.0 292.169647 6035.0 293.883667 3793.0 309.160492 2746374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105329 PEPMASS=331.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NCCc2c(C)[nH]c3ccccc23)c1 INCHI=InChI=1S/C19H20N2O2/c1-13-16(17-8-3-4-9-18(17)21-13)10-11-20-19(22)14-6-5-7-15(12-14)23-2/h3-9,12,21H,10-11H2,1-2H3,(H,20,22) INCHIAUX=XHPSHYLWRJMRPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105329 SCANS=2895 71.172836 2934.0 80.714821 2733.0 98.984261 11731.0 102.680008 3216.0 104.286293 3130.0 157.973404 3055.0 162.12645 2852.0 224.475433 2645.0 331.141327 4987206.0 332.703796 3344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105330 PEPMASS=307.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NCCc2c(C)[nH]c3ccccc23)c1 INCHI=InChI=1S/C19H20N2O2/c1-13-16(17-8-3-4-9-18(17)21-13)10-11-20-19(22)14-6-5-7-15(12-14)23-2/h3-9,12,21H,10-11H2,1-2H3,(H,20,22) INCHIAUX=XHPSHYLWRJMRPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105330 SCANS=2896 55.163479 3140.0 73.959976 3797.0 77.390732 2724.0 77.766708 2662.0 82.405731 3641.0 83.151489 3086.0 92.386101 3673.0 102.956917 35014.0 103.10862 2508.0 130.066986 5826.0 136.223358 2687.0 144.082123 4799.0 150.056091 1378539.0 156.08252 4545.0 174.955048 4365.0 192.989731 5333.0 213.952621 3442.0 220.984451 12780.0 238.837112 3430.0 242.986069 85449.0 266.985992 59445.0 286.99472 38127.0 307.145508 3225587.0 312.078979 2867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105331 PEPMASS=353.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NCCc2c(C)[nH]c3ccccc23)c1 INCHI=InChI=1S/C19H20N2O2/c1-13-16(17-8-3-4-9-18(17)21-13)10-11-20-19(22)14-6-5-7-15(12-14)23-2/h3-9,12,21H,10-11H2,1-2H3,(H,20,22) INCHIAUX=XHPSHYLWRJMRPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105331 SCANS=2897 54.971378 2296.0 66.753983 2781.0 88.943588 2312.0 92.392288 2755.0 102.94902 5661.0 104.300453 2833.0 111.007477 2269.0 136.230927 2934.0 146.938354 11216.0 148.957031 4617.0 150.056274 52853.0 164.97966 2702.0 190.928619 4940.0 212.879517 2794.0 216.944061 11201.0 216.986923 2603.0 242.98851 3473.0 262.85733 3920.0 266.988159 16531.0 280.869049 4184.0 284.931335 4430.0 304.989594 2999.0 307.145447 355123.0 332.977509 19242.0 334.973999 7545.0 352.985443 37060.0 353.062439 2824.0 353.113373 4856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105332 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)COc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-14-4-7-16(8-5-14)24-13-19(21)20-11-10-15-6-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21) INCHIAUX=BOVXJVBRSGHPBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105332 SCANS=2898 50.774189 3269.0 73.962227 2838.0 77.039291 3957.0 79.054398 20571.0 91.054253 14216.0 93.070351 25126.0 101.09317 3316.0 103.05407 26158.0 105.061783 4321.0 105.069794 125967.0 107.048943 7914.0 108.057693 3261.0 109.064728 5619.0 118.041199 7724.0 119.049347 5013.0 120.056633 14600.0 121.064529 149496.0 123.080254 6125.0 131.072601 5619.0 133.064682 142818.0 133.075668 6543.0 134.072418 63316.0 135.043839 21118.0 135.080292 88013.0 137.058563 5861.0 137.095764 4981.0 145.027802 3134.0 145.064667 4098.0 146.071884 4403.0 147.067856 5184.0 148.075577 3647.0 149.059387 17054.0 150.067368 823577.0 151.075027 23739.0 162.091125 72028.0 163.098938 6091.0 164.082901 56271.0 165.09082 7167031.0 166.086243 6945.0 175.3181 3528.0 177.090286 49879.0 179.09436 5251.0 182.116959 42400.0 190.086243 17155.0 192.101517 13008.0 194.117233 266806.0 198.567368 3757.0 204.10144 16087.0 205.08609 3794.0 205.107956 3908.0 206.093735 36546.0 208.364899 7495.0 222.112106 15281.0 241.122192 13745.0 263.105042 6260.0 280.132507 13777.0 298.142883 45787.0 307.282166 3367.0 312.157837 37738.0 313.142548 75818.0 330.169189 2677142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105333 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)COc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-14-4-7-16(8-5-14)24-13-19(21)20-11-10-15-6-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21) INCHIAUX=BOVXJVBRSGHPBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105333 SCANS=2899 50.90464 2451.0 53.571331 2408.0 58.648651 2323.0 59.476501 2612.0 75.995712 2512.0 82.406853 3026.0 111.817123 2385.0 115.345718 2903.0 118.663818 2860.0 263.220825 2834.0 352.151154 2882674.0 353.867737 3063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105334 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)COc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-14-4-7-16(8-5-14)24-13-19(21)20-11-10-15-6-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21) INCHIAUX=BOVXJVBRSGHPBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105334 SCANS=2900 53.874531 2075.0 60.55386 2606.0 67.474022 2245.0 88.911728 2260.0 90.769508 2239.0 91.721237 2104.0 92.40432 2597.0 104.315269 2500.0 107.050423 4572.0 121.065826 266627.0 136.2444 2508.0 147.04509 104416.0 164.071777 58747.0 165.957504 2310.0 191.946136 5084.0 192.066742 3954.0 209.582581 3051.0 214.966721 2583.0 313.131317 10824.0 328.155304 698878.0 338.264832 2684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105335 PEPMASS=374.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)COc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-14-4-7-16(8-5-14)24-13-19(21)20-11-10-15-6-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21) INCHIAUX=BOVXJVBRSGHPBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105335 SCANS=2901 51.67659 2602.0 57.80801 2122.0 60.054722 2269.0 65.904953 2227.0 68.411682 2405.0 74.81472 2104.0 82.421822 2731.0 87.410896 2175.0 92.402184 3228.0 128.725906 2511.0 136.24765 2861.0 136.799179 2579.0 173.589203 2168.0 208.185104 13259.0 220.684631 2318.0 257.042847 2356.0 328.154633 5559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105336 PEPMASS=283.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(indan-5-yloxymethyl)-4-methoxybenzaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1COc1ccc2c(c1)CCC2 INCHI=InChI=1S/C18H18O3/c1-20-18-8-5-13(11-19)9-16(18)12-21-17-7-6-14-3-2-4-15(14)10-17/h5-11H,2-4,12H2,1H3 INCHIAUX=UMKDOEKYAAWKDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105336 SCANS=2902 52.999729 2498.0 53.039089 4799.0 53.57896 2522.0 60.661499 2798.0 65.039047 12835.0 67.054604 13997.0 77.038841 4178.0 84.991829 3039.0 91.054443 257788.0 93.070084 271595.0 94.25399 3159.0 95.049301 5072.0 104.283493 3407.0 106.041138 15472.0 107.049423 3101.0 109.064842 17504.0 118.654938 3336.0 119.049301 137690.0 119.059357 8908.0 119.085487 15990.0 121.064857 146081.0 123.897797 2844.0 124.051857 6099.0 130.264893 2865.0 133.064758 129906.0 134.03595 20668.0 134.067825 5467.0 135.044067 4516.0 137.05986 79449.0 147.054535 38506.0 147.080521 1462819.0 148.366776 3003.0 149.059753 5091802.0 150.06337 20799.0 151.075272 4653.0 152.046402 29090.0 157.972046 2885.0 185.388855 2820.0 190.083923 2910.0 212.237122 3125.0 230.034119 4409.0 231.900162 4457.0 259.89389 6372.0 283.098022 9768.0 283.132385 152075.0 283.224609 12051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105337 PEPMASS=305.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(indan-5-yloxymethyl)-4-methoxybenzaldehyde CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1COc1ccc2c(c1)CCC2 INCHI=InChI=1S/C18H18O3/c1-20-18-8-5-13(11-19)9-16(18)12-21-17-7-6-14-3-2-4-15(14)10-17/h5-11H,2-4,12H2,1H3 INCHIAUX=UMKDOEKYAAWKDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105337 SCANS=2903 50.20295 2626.0 66.735939 2728.0 67.362007 2699.0 84.959877 11143.0 90.976837 17770.0 112.429451 2583.0 116.709709 2801.0 129.988342 2891.0 155.032135 4237.0 155.046692 177019.0 156.05455 645226.0 157.955933 2921.0 172.049713 6152.0 173.057907 3584.0 174.064392 9801.0 180.037781 2748.0 196.073318 4097.0 197.081024 18449.0 235.538895 3195.0 236.37973 3152.0 240.870605 3500.0 258.881104 19892.0 305.114532 4054249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105338 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-2'-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1O INCHI=InChI=1S/C16H12O4/c1-19-12-8-4-3-7-11(12)16-15(18)14(17)10-6-2-5-9-13(10)20-16/h2-9,18H,1H3 INCHIAUX=NOPCFBOJEWSFKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105338 SCANS=2904 77.039253 4787.0 78.020042 3245.0 79.054558 20290.0 91.054367 85800.0 105.033524 379317.0 107.049156 3325312.0 108.056602 7500.0 118.661873 4831.0 121.028397 511474.0 121.064903 48611.0 127.831467 3541.0 133.028412 559546.0 134.036301 6171.0 135.044037 301358.0 151.038971 85526.0 165.070374 6465.0 167.085129 4611.0 170.073105 5402.0 181.063507 28078.0 185.09613 23727.0 195.080322 16309.0 209.059891 175511.0 210.589554 3910.0 213.090912 402057.0 215.328598 5591.0 223.07637 5507.0 225.054291 14059.0 226.061829 23438.0 237.054321 319536.0 237.704926 4240.0 240.078659 51210.0 241.085815 56796.0 251.199722 6514.0 253.049301 4642.0 254.057159 294522.0 267.91806 4467.0 267.945068 7616.0 268.076141 6222.0 269.080505 15947655.0 270.221558 8727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105339 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-2'-methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1O INCHI=InChI=1S/C16H12O4/c1-19-12-8-4-3-7-11(12)16-15(18)14(17)10-6-2-5-9-13(10)20-16/h2-9,18H,1H3 INCHIAUX=NOPCFBOJEWSFKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105339 SCANS=2905 51.890789 2828.0 52.492241 2847.0 66.670723 2727.0 96.373543 2933.0 96.858223 2958.0 104.287262 3841.0 212.155884 4849.0 276.038513 3872.0 290.058319 4596.0 291.062317 9296561.0 309.073303 48545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105340 PEPMASS=378.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karakoline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O INCHI=InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19-,20+,21+,22-/m1/s1 INCHIAUX=HKQZUYOVMYOFIT-ZSXQYPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105340 SCANS=2906 51.069641 3239.0 56.049759 8149.0 58.065601 95683.0 67.27729 3479.0 72.080841 18255.0 72.616852 3364.0 79.16201 3624.0 80.078979 3413.0 96.417938 3460.0 98.096252 37350.0 110.096092 20378.0 115.31105 3128.0 124.111763 21462.0 133.100571 3549.0 145.099915 4685.0 155.085007 3941.0 171.115799 5318.0 183.116547 7108.0 225.02002 4071.0 227.140945 5107.0 237.16304 4375.0 253.157364 5579.0 259.169556 7896.0 267.172607 4529.0 300.231903 4645.0 310.217712 33271.0 328.226196 67680.0 332.220459 17635.0 342.242889 95824.0 360.252502 1584376.0 376.318817 4403.0 376.370667 17857.0 378.263153 11850013.0 380.167969 16323.0 380.221588 4874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105341 PEPMASS=360.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karakoline CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O INCHI=InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19-,20+,21+,22-/m1/s1 INCHIAUX=HKQZUYOVMYOFIT-ZSXQYPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105341 SCANS=2907 50.914291 2890.0 50.965981 3036.0 56.049881 4663.0 58.06559 62257.0 60.532242 2449.0 72.081123 25276.0 82.404762 3513.0 84.080879 6696.0 91.053917 5903.0 93.069778 4257.0 98.096321 31454.0 104.288933 3388.0 107.762787 3443.0 110.096169 11978.0 117.508583 3445.0 122.096001 5743.0 124.112053 21514.0 126.126938 3440.0 137.060104 4488.0 143.084732 5597.0 145.100861 6729.0 147.079346 3558.0 155.085678 4642.0 181.100861 4483.0 183.117584 5145.0 189.150238 3628.0 197.130936 3292.0 208.939926 12635.0 227.142105 4542.0 237.16246 3662.0 267.170197 4082.0 282.219971 4717.0 297.147339 4020.0 310.215393 13705.0 314.211426 3779.0 314.247711 17490.0 316.190887 3428.0 328.226715 100097.0 332.219208 3840.0 342.204651 79525.0 342.243073 43485.0 360.215942 618211.0 360.254913 4498338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105342 PEPMASS=397.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[3-methoxy-4-(3-methylbutoxy)phenyl]methylene}-3-oxobenzo[b]furan-5- carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCCC(C)C)c(OC)c1)O2 INCHI=InChI=1S/C23H24O6/c1-14(2)9-10-28-19-7-5-15(11-20(19)26-3)12-21-22(24)17-13-16(23(25)27-4)6-8-18(17)29-21/h5-8,11-14H,9-10H2,1-4H3/b21-12+ INCHIAUX=SUSDWZDEMREDRH-CIAFOILYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105342 SCANS=2908 62.711071 3316.0 69.287773 3155.0 71.085602 19855.0 73.977058 4328.0 82.423569 3611.0 86.424301 4027.0 92.404533 3507.0 104.320908 3772.0 118.692017 5996.0 121.064743 5633.0 123.044006 39901.0 134.036087 58522.0 149.059357 5700.0 151.038788 4504.0 165.003967 2984.0 165.017883 28810.0 167.084961 6102.0 174.735016 3778.0 175.038651 14254.0 178.077026 3939.0 179.033691 193634.0 179.084625 6410.0 192.056992 6212.0 194.071289 3784.0 195.079941 15457.0 205.04895 72336.0 218.057541 21679.0 223.074722 26548.0 236.046127 14091.0 239.069412 21687.0 240.077499 13487.0 249.05423 5839.0 251.07045 15086.0 255.065033 3899.0 263.033905 4474.0 267.064667 272807.0 268.074249 12141.0 271.095734 7904.0 280.035919 13709.0 281.080078 16330.0 284.030792 21962.0 284.066925 20113.0 295.059479 379741.0 296.064514 4990.0 298.046021 30403.0 299.090637 17521.0 309.075287 18189.0 310.076813 6765.0 311.053955 47783.0 312.062042 497457.0 316.057343 6675.0 325.068268 4758.0 326.075012 37452.0 327.08551 2984414.0 338.152985 5592.0 379.104218 6139.0 397.163879 4519163.0 420.079559 4142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105343 PEPMASS=396.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[3-methoxy-4-(3-methylbutoxy)phenyl]methylene}-3-oxobenzo[b]furan-5- carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCCC(C)C)c(OC)c1)O2 INCHI=InChI=1S/C23H24O6/c1-14(2)9-10-28-19-7-5-15(11-20(19)26-3)12-21-22(24)17-13-16(23(25)27-4)6-8-18(17)29-21/h5-8,11-14H,9-10H2,1-4H3/b21-12+ INCHIAUX=SUSDWZDEMREDRH-CIAFOILYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105343 SCANS=2909 71.085716 10864.0 80.370911 2564.0 82.419342 3046.0 113.139023 3094.0 115.202347 2839.0 138.075516 2880.0 148.051529 12451.0 179.032852 4176.0 183.859955 3146.0 273.078949 2976.0 279.064484 12856.0 280.071838 4205.0 283.059509 69197.0 294.050903 3379.0 295.059387 135900.0 297.073334 4163.0 298.08432 5870.0 300.062927 3951.0 308.06781 3800.0 309.075073 233552.0 311.054413 133996.0 325.070099 398894.0 326.077881 1756263.0 327.086761 3606.0 396.156128 1086946.0 397.164642 19396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105344 PEPMASS=331.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3-amino-6-iminoxanthen-9-yl)benzoic acid, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 INCHI=InChI=1S/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,22H2,(H,23,24) INCHIAUX=UPZKDDJKJWYWHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105344 SCANS=2910 61.274891 13919.0 62.8894 15972.0 63.749001 15594.0 73.942047 18838.0 82.386269 16455.0 96.561142 18535.0 104.272423 20651.0 130.545044 17790.0 212.759705 27809.0 285.10321 115725.0 287.117523 231802.0 315.089813 93677.0 329.554718 106190.0 330.100189 130900.0 331.106964 105138472.0 332.670624 106082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105345 PEPMASS=353.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3-amino-6-iminoxanthen-9-yl)benzoic acid, chloride CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 INCHI=InChI=1S/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,22H2,(H,23,24) INCHIAUX=UPZKDDJKJWYWHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105345 SCANS=2911 65.763542 2163.0 69.398598 2360.0 81.681221 2365.0 82.393631 3759.0 92.370506 3078.0 104.281807 2777.0 150.196182 2572.0 212.659927 2724.0 352.014832 3100.0 353.088959 2001315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105346 PEPMASS=300.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(methylethyl)phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(C)C)cc1OC INCHI=InChI=1S/C18H21NO3/c1-12(2)14-7-5-6-8-15(14)19-18(20)13-9-10-16(21-3)17(11-13)22-4/h5-12H,1-4H3,(H,19,20) INCHIAUX=INFLSNZEUOITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105346 SCANS=2912 53.491982 3298.0 60.4006 2806.0 65.250031 3461.0 79.054512 4856.0 89.391777 2956.0 92.049408 23916.0 92.367653 3994.0 107.049026 73974.0 109.028542 4521.0 120.044189 136906.0 122.884247 3553.0 124.051727 655803.0 134.096268 6893.0 136.194366 3211.0 139.075165 1118686.0 144.080399 51925.0 155.068329 2935.0 157.959427 3994.0 162.090881 20210.0 164.202789 3355.0 165.054382 2330573.0 243.089508 5177.0 258.111969 2589580.0 285.13382 4088.0 300.15863 5416696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105347 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(methylethyl)phenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(C)C)cc1OC INCHI=InChI=1S/C18H21NO3/c1-12(2)14-7-5-6-8-15(14)19-18(20)13-9-10-16(21-3)17(11-13)22-4/h5-12H,1-4H3,(H,19,20) INCHIAUX=INFLSNZEUOITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105347 SCANS=2913 58.49477 2247.0 63.283489 2758.0 73.94902 3643.0 76.637894 2669.0 82.270187 2659.0 91.211617 2373.0 92.373688 4206.0 104.282791 3237.0 197.154694 2696.0 300.333923 2756.0 307.11618 4032.0 322.140656 2522823.0 340.15213 9661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105348 PEPMASS=298.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(methylethyl)phenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(C)C)cc1OC INCHI=InChI=1S/C18H21NO3/c1-12(2)14-7-5-6-8-15(14)19-18(20)13-9-10-16(21-3)17(11-13)22-4/h5-12H,1-4H3,(H,19,20) INCHIAUX=INFLSNZEUOITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105348 SCANS=2914 54.544121 2168.0 63.706051 2015.0 70.125923 1883.0 89.6745 2240.0 92.393883 2386.0 103.919891 3916.0 115.29512 2170.0 136.238007 2871.0 179.936478 10117.0 181.61496 2128.0 205.662018 2270.0 221.940613 2459.0 229.964432 4007.0 239.107422 2580.0 240.067276 3359.0 247.98613 2303.0 268.097198 29073.0 282.113098 14678.0 283.120972 15639.0 297.981781 3827.0 298.144409 226712.0 301.583954 2372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105349 PEPMASS=353.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[2-(4-methylphenyl)-4-oxochromen-6-yloxy]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(OCC(=O)OC(C)C)ccc3o2)cc1 INCHI=InChI=1S/C21H20O5/c1-13(2)25-21(23)12-24-16-8-9-19-17(10-16)18(22)11-20(26-19)15-6-4-14(3)5-7-15/h4-11,13H,12H2,1-3H3 INCHIAUX=NMMMMUCFFRFISK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105349 SCANS=2915 63.850391 2620.0 73.965919 3489.0 81.100952 2955.0 85.000267 2619.0 92.392311 3403.0 98.659538 2756.0 104.304611 2955.0 149.023254 27476.0 183.428055 2934.0 209.095505 3152.0 209.967453 3354.0 209.986526 5454.0 224.083084 48523.0 235.075165 15911.0 237.090851 27143.0 252.077896 161818.0 253.085541 57121.0 254.368668 3196.0 265.08548 189399.0 293.080109 6619.0 311.09082 2137700.0 353.137726 2201318.0 354.867706 2939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105350 PEPMASS=375.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[2-(4-methylphenyl)-4-oxochromen-6-yloxy]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(OCC(=O)OC(C)C)ccc3o2)cc1 INCHI=InChI=1S/C21H20O5/c1-13(2)25-21(23)12-24-16-8-9-19-17(10-16)18(22)11-20(26-19)15-6-4-14(3)5-7-15/h4-11,13H,12H2,1-3H3 INCHIAUX=NMMMMUCFFRFISK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105350 SCANS=2916 55.42754 2877.0 57.125721 2348.0 57.873249 2450.0 61.56815 2547.0 80.518318 2616.0 104.305382 3322.0 122.550957 2823.0 136.231735 2945.0 185.435822 3110.0 245.080734 4371.0 333.072815 290103.0 375.119843 2508612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105351 PEPMASS=353.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[2-(4-methylphenyl)-4-oxochromen-6-yloxy]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(OCC(=O)OC(C)C)ccc3o2)cc1 INCHI=InChI=1S/C21H20O5/c1-13(2)25-21(23)12-24-16-8-9-19-17(10-16)18(22)11-20(26-19)15-6-4-14(3)5-7-15/h4-11,13H,12H2,1-3H3 INCHIAUX=NMMMMUCFFRFISK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105351 SCANS=2917 51.08083 2840.0 57.014488 2720.0 59.774479 2834.0 66.735558 3190.0 74.971916 2841.0 88.652283 2838.0 119.049973 4099.0 127.671654 3080.0 149.023346 43423.0 163.820541 3187.0 185.361526 3007.0 209.095596 7059.0 224.082626 73733.0 235.051529 3887.0 235.075302 28069.0 237.089874 46636.0 252.07785 258932.0 253.059753 3170.0 253.08548 99784.0 265.08548 284192.0 293.079407 11770.0 306.902405 3955.0 311.090942 3147310.0 353.137787 3237501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105352 PEPMASS=375.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[2-(4-methylphenyl)-4-oxochromen-6-yloxy]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(OCC(=O)OC(C)C)ccc3o2)cc1 INCHI=InChI=1S/C21H20O5/c1-13(2)25-21(23)12-24-16-8-9-19-17(10-16)18(22)11-20(26-19)15-6-4-14(3)5-7-15/h4-11,13H,12H2,1-3H3 INCHIAUX=NMMMMUCFFRFISK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105352 SCANS=2918 56.381008 2407.0 68.762917 2561.0 69.718224 2396.0 73.940941 2532.0 75.760094 2351.0 92.36528 3066.0 141.48465 2502.0 209.567566 3978.0 333.072845 308952.0 375.119812 2470061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105353 PEPMASS=310.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[(2-indol-3-ylethyl)amino]-N-(2-methoxyphenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1NC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H19N3O2/c1-23-17-9-5-4-8-16(17)21-18(22)19-11-10-13-12-20-15-7-3-2-6-14(13)15/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22) INCHIAUX=JQUQHMQGJLAGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105353 SCANS=2919 55.91404 2977.0 62.36689 3875.0 68.13739 4166.0 80.110023 3485.0 92.049507 15685.0 106.631897 3502.0 109.052094 256110.0 117.070007 17801.0 118.065201 4081.0 122.059883 15083.0 124.0756 6189318.0 124.437408 4305.0 130.065643 4246.0 132.080292 47868.0 143.072922 25085.0 143.630219 3859.0 144.080658 6164183.0 150.054855 33358.0 159.091949 30891.0 161.107071 456842.0 167.081177 21445.0 170.060349 6043.0 187.086319 2631456.0 193.097427 5095.0 209.498215 3599.0 209.661118 5749.0 286.922577 3878.0 292.227173 7015.0 310.154144 846275.0 310.237091 58420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105354 PEPMASS=332.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[(2-indol-3-ylethyl)amino]-N-(2-methoxyphenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1NC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H19N3O2/c1-23-17-9-5-4-8-16(17)21-18(22)19-11-10-13-12-20-15-7-3-2-6-14(13)15/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22) INCHIAUX=JQUQHMQGJLAGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105354 SCANS=2920 52.695229 2794.0 66.24057 2730.0 136.192719 2876.0 183.089096 10773.0 215.070724 2471.0 332.136261 4107034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105355 PEPMASS=354.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[(2-indol-3-ylethyl)amino]-N-(2-methoxyphenyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1NC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H19N3O2/c1-23-17-9-5-4-8-16(17)21-18(22)19-11-10-13-12-20-15-7-3-2-6-14(13)15/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22) INCHIAUX=JQUQHMQGJLAGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105355 SCANS=2921 107.03791 48846.0 108.045387 4089.0 122.061157 39669.0 136.20694 2984.0 157.974487 2264.0 159.092896 395244.0 161.513947 2501.0 185.071823 48401.0 185.394562 2373.0 197.821945 2286.0 219.240433 2362.0 278.238647 2849.0 284.293121 3206.0 308.140625 730432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105356 PEPMASS=308.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[(2-indol-3-ylethyl)amino]-N-(2-methoxyphenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1NC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H19N3O2/c1-23-17-9-5-4-8-16(17)21-18(22)19-11-10-13-12-20-15-7-3-2-6-14(13)15/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22) INCHIAUX=JQUQHMQGJLAGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105356 SCANS=2922 52.577171 2366.0 62.231979 2315.0 92.374634 2860.0 104.28244 2831.0 107.037727 307027.0 108.045662 20449.0 122.06118 183619.0 134.024857 6221.0 142.066452 6230.0 159.092804 1841211.0 161.048019 5633.0 185.072006 204503.0 239.548965 2617.0 257.914093 3132.0 308.140533 383106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105357 PEPMASS=360.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(adamantanylmethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC INCHI=InChI=1S/C21H29NO4/c1-24-17-7-16(8-18(25-2)19(17)26-3)20(23)22-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,22,23) INCHIAUX=PXTMHMPZOUHPQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105357 SCANS=2923 52.345928 2430.0 55.75668 2664.0 58.368359 2832.0 67.054459 32402.0 68.483231 2435.0 69.07019 3077.0 74.670174 2565.0 79.054382 12285.0 79.397812 2691.0 81.070084 44634.0 90.623756 3275.0 91.054604 2593.0 93.069992 82713.0 94.649849 2818.0 95.085548 3338.0 105.471542 2811.0 107.08551 57894.0 109.064583 13204.0 121.100868 37435.0 137.060013 20220.0 149.13237 397286.0 154.062332 416554.0 169.08577 314856.0 195.065063 122426.0 212.091949 3524.0 360.216309 3366698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105358 PEPMASS=382.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(adamantanylmethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC INCHI=InChI=1S/C21H29NO4/c1-24-17-7-16(8-18(25-2)19(17)26-3)20(23)22-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,22,23) INCHIAUX=PXTMHMPZOUHPQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105358 SCANS=2924 55.944801 2907.0 80.217987 3731.0 104.29467 2986.0 135.080414 5007.0 140.006485 2526.0 182.117355 3209.0 191.106094 12004.0 246.553223 2776.0 266.9935 2857.0 274.772308 2916.0 298.277466 2711.0 382.198639 2822180.0 384.137573 3176.0 400.208954 226563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105359 PEPMASS=394.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(adamantanylmethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC INCHI=InChI=1S/C21H29NO4/c1-24-17-7-16(8-18(25-2)19(17)26-3)20(23)22-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,22,23) INCHIAUX=PXTMHMPZOUHPQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105359 SCANS=2925 61.344219 3060.0 73.677063 2223.0 92.391747 2548.0 136.226624 2878.0 145.941208 2737.0 157.993774 2521.0 177.352768 1938.0 189.931351 4523.0 193.991486 2318.0 215.404099 2519.0 257.917389 2716.0 294.643646 2847.0 356.826477 2306.0 375.694183 3054.0 393.979645 39204.0 394.177948 3714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105360 PEPMASS=327.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(6-chloro-2-iminochromen-3-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1C INCHI=InChI=1S/C18H15ClN2O2/c1-10-3-5-14(7-11(10)2)21-18(22)15-9-12-8-13(19)4-6-16(12)23-17(15)20/h3-9,20H,1-2H3,(H,21,22) INCHIAUX=DBFLNQNOYXACHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105360 SCANS=2926 58.240101 2869.0 72.685204 2691.0 82.388733 2803.0 95.466164 2628.0 98.984207 30972.0 118.643311 3289.0 120.080589 3010.0 122.096619 5987.0 127.041473 5375.0 155.123093 2650.0 162.010056 23751.0 172.069153 2708.0 174.99205 18682.0 176.047012 3078.0 178.005249 4077.0 180.020844 25702.0 206.000137 638999.0 215.376465 2618.0 220.724335 2783.0 224.01062 421073.0 247.027176 4637.0 284.733917 3319.0 294.054016 5785.0 309.078369 1133109.0 310.06073 35511.0 327.088959 3023143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105361 PEPMASS=325.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(6-chloro-2-iminochromen-3-yl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1C INCHI=InChI=1S/C18H15ClN2O2/c1-10-3-5-14(7-11(10)2)21-18(22)15-9-12-8-13(19)4-6-16(12)23-17(15)20/h3-9,20H,1-2H3,(H,21,22) INCHIAUX=DBFLNQNOYXACHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105361 SCANS=2927 50.4757 2606.0 53.271938 2945.0 60.536598 3984.0 65.998207 99951.0 67.23262 2883.0 80.935699 2878.0 92.374184 2955.0 104.284767 5220.0 112.924812 3024.0 120.081718 27242.0 130.287781 3153.0 146.987335 5369.0 150.995209 33641.0 175.977982 3622.0 175.990875 228263.0 178.006577 4125527.0 203.985855 1374876.0 204.993637 367883.0 247.975174 86891.0 281.085419 82445.0 298.063324 20646.0 304.983124 47657.0 306.055847 59170.0 307.064087 52672.0 325.075195 3054888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105362 PEPMASS=349.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(6-chloro-2-iminochromen-3-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1C INCHI=InChI=1S/C18H15ClN2O2/c1-10-3-5-14(7-11(10)2)21-18(22)15-9-12-8-13(19)4-6-16(12)23-17(15)20/h3-9,20H,1-2H3,(H,21,22) INCHIAUX=DBFLNQNOYXACHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105362 SCANS=2928 54.50605 2170.0 59.553871 2166.0 73.942787 2362.0 104.271317 3229.0 118.639603 2437.0 212.345825 3491.0 238.542343 3355.0 257.281799 2735.0 277.88974 2376.0 281.134216 3389.0 349.070801 1135370.0 349.231323 13394.0 367.084625 3863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105363 PEPMASS=361.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(6-chloro-2-iminochromen-3-yl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1C INCHI=InChI=1S/C18H15ClN2O2/c1-10-3-5-14(7-11(10)2)21-18(22)15-9-12-8-13(19)4-6-16(12)23-17(15)20/h3-9,20H,1-2H3,(H,21,22) INCHIAUX=DBFLNQNOYXACHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105363 SCANS=2929 66.742439 2707.0 82.395653 2618.0 173.553955 2270.0 176.95137 2434.0 178.007324 26486.0 203.986588 5021.0 254.98732 9446.0 307.561005 2411.0 320.978149 12001.0 325.075409 74606.0 340.982758 17240.0 360.985748 40552.0 361.18335 2928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105364 PEPMASS=227.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-hydroxy-4,6-dimethoxyphenyl)-2-methoxyethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC(=O)c1c(O)cc(OC)cc1OC INCHI=InChI=1S/C11H14O5/c1-14-6-9(13)11-8(12)4-7(15-2)5-10(11)16-3/h4-5,12H,6H2,1-3H3 INCHIAUX=WKGYQHYYELHOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105364 SCANS=2930 57.26226 3108.0 67.624901 3246.0 77.589706 2948.0 79.054451 14420.0 81.070107 12118.0 82.07354 3217.0 83.085747 3516.0 90.976837 27177.0 91.054497 4241.0 94.041428 3962.0 95.049118 4356.0 103.558884 3402.0 105.033737 5148.0 107.049057 5642.0 109.064789 148884.0 109.101341 3791.0 113.468323 2825.0 121.064667 12867.0 124.051788 17074.0 125.059547 4883.0 135.044006 4371.0 137.059723 658556.0 139.075424 64169.0 139.086594 5998.0 142.671783 3029.0 151.075134 43619.0 152.047073 14747.0 153.05481 13329.0 155.070267 208236.0 158.964203 3240.0 163.038803 134429.0 164.046448 13026.0 164.151978 4900.0 165.038971 5992.0 165.054733 146566.0 166.062531 3919.0 167.070267 7060873.0 169.085114 22910.0 179.070145 19882.0 180.041779 13582.0 181.085815 181137.0 181.177917 13061.0 184.097946 3403.0 194.057526 13903.0 195.06517 3499548.0 199.096481 243339.0 206.720245 3168.0 209.080658 227936.0 213.541458 3018.0 227.091156 532056.0 227.183365 43875.0 236.09053 5915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105365 PEPMASS=249.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-hydroxy-4,6-dimethoxyphenyl)-2-methoxyethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC(=O)c1c(O)cc(OC)cc1OC INCHI=InChI=1S/C11H14O5/c1-14-6-9(13)11-8(12)4-7(15-2)5-10(11)16-3/h4-5,12H,6H2,1-3H3 INCHIAUX=WKGYQHYYELHOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105365 SCANS=2931 52.04575 2265.0 66.739853 2769.0 73.948067 2373.0 74.518646 2375.0 76.940819 2260.0 92.372566 2926.0 104.276321 2468.0 110.043793 2024.0 134.075668 2357.0 143.39566 2301.0 202.962372 4441.0 232.096329 8146.0 249.073273 1528075.0 267.084381 11114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105366 PEPMASS=348.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EVOXINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12 INCHI=InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3 INCHIAUX=FGANMDNHTVJAHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105366 SCANS=2932 51.375912 3788.0 57.01104 3835.0 57.07045 23855.0 59.049671 53593.0 67.054581 37434.0 73.940353 4138.0 85.065002 55737.0 91.487671 4296.0 92.363762 6231.0 173.489655 4094.0 186.055679 24942.0 188.072067 5877.0 199.062653 84130.0 200.070389 21879.0 201.041199 35897.0 208.936691 9026.0 214.049591 46798.0 215.056839 16004.0 216.028992 9761.0 216.065231 323155.0 227.05748 1539865.0 228.065125 82175.0 229.037308 7244.0 230.044739 90799.0 230.081482 5223.0 231.052383 1983225.0 242.04686 6414.0 243.022766 6151.0 243.052261 521450.0 244.060135 1145796.0 245.067749 196716.0 246.07576 2143413.0 252.101471 18885.0 254.081497 57206.0 256.060669 5253.0 258.075775 1761094.0 265.073486 4901.0 270.077271 6740.0 270.111633 7627.0 272.055176 34905.0 272.091461 42271.0 274.071533 20211.0 280.096619 65985.0 284.128815 8684.0 286.10672 27961.0 312.122375 235909.0 315.110107 23226.0 330.133118 4340109.0 333.120972 7841.0 348.143707 16315564.0 349.8302 5254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105367 PEPMASS=370.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EVOXINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12 INCHI=InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3 INCHIAUX=FGANMDNHTVJAHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105367 SCANS=2933 68.105659 2845.0 82.186813 3421.0 88.33567 3266.0 102.57888 3188.0 103.346123 3190.0 106.119957 3589.0 147.936523 2968.0 182.811035 3343.0 185.369598 3189.0 224.348022 3300.0 238.047638 20598.0 251.05574 4853.0 252.026505 519741.0 253.03418 227058.0 266.042542 59690.0 267.0495 72759.0 296.052551 51284.0 339.108398 5448.0 355.102203 211320.0 370.125732 8711194.0 371.973053 4336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105368 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-6-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-15-13(8-12)14(18)9-16(20-15)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=IGELAJYEOYKEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105368 SCANS=2934 55.633678 46107.0 73.945717 49832.0 92.36676 86178.0 115.871452 54282.0 119.048653 365427.0 121.028519 78720.0 123.04393 58265.0 140.354218 59708.0 145.027847 122586.0 147.735291 61077.0 151.038376 779085.0 181.063156 82742.0 182.071457 110032.0 210.066422 93771.0 213.090118 370699.0 226.06189 5042621.0 241.085464 267204.0 241.849976 59861.0 254.056747 8292503.0 267.946716 115461.0 268.075348 218607.0 269.0802 290776576.0 270.2211 129938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105369 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-6-methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-15-13(8-12)14(18)9-16(20-15)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=IGELAJYEOYKEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105369 SCANS=2935 54.407829 2598.0 92.387337 4400.0 105.107094 2982.0 117.034538 520909.0 135.009109 5581.0 147.045105 26531.0 148.356812 2908.0 169.029938 4366.0 185.024979 10448.0 191.511703 2906.0 212.132874 3039.0 223.040482 12279.0 224.048172 14583.0 239.035034 48838.0 251.033966 4533.0 252.042938 1709674.0 265.925964 3807.0 267.066376 5458756.0 268.213745 3608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105370 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-6-methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-15-13(8-12)14(18)9-16(20-15)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=IGELAJYEOYKEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105370 SCANS=2936 54.853889 2206.0 59.90456 2204.0 82.392021 3367.0 94.175781 2361.0 96.792732 2569.0 138.14183 2936.0 152.851288 2458.0 193.464737 2333.0 212.010849 3363.0 291.062103 2065720.0 291.192596 23089.0 309.072723 71591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105371 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-6-methoxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-15-13(8-12)14(18)9-16(20-15)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=IGELAJYEOYKEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105371 SCANS=2937 82.403122 2459.0 84.836777 2908.0 104.286919 3414.0 156.767944 3632.0 241.067047 2677.0 252.045013 2591.0 267.065491 39456.0 328.044556 2534.0 402.671844 3169.0 551.805786 2849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105372 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C16H15NO4/c1-20-12-7-5-6-11(10-12)15(18)17-14-9-4-3-8-13(14)16(19)21-2/h3-10H,1-2H3,(H,17,18) INCHIAUX=JOSFHLUTLFZGFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105372 SCANS=2938 50.295059 3053.0 53.03904 17188.0 63.02343 3279.0 66.747322 5236.0 68.026222 33950.0 76.031212 3204.0 77.03923 3611.0 79.018379 26662.0 79.054459 15355.0 86.545471 3237.0 92.025551 31406.0 95.049156 11751.0 96.020531 5963.0 107.04911 23082.0 111.044411 5446.0 120.020981 4726.0 120.044197 6963.0 122.768051 3504.0 125.059708 257402.0 129.891998 2912.0 130.761948 2876.0 134.639557 3512.0 135.044006 8387161.0 135.450455 3887.0 136.217056 3979.0 146.02356 117203.0 146.036072 5689.0 148.075439 3441.0 185.409225 3335.0 213.25946 3327.0 254.080917 1713670.0 268.097046 5820.0 286.072327 6424.0 286.106873 74861.0 286.334747 3165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105373 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C16H15NO4/c1-20-12-7-5-6-11(10-12)15(18)17-14-9-4-3-8-13(14)16(19)21-2/h3-10H,1-2H3,(H,17,18) INCHIAUX=JOSFHLUTLFZGFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105373 SCANS=2939 57.191071 2243.0 58.738899 2246.0 60.535271 2514.0 92.371353 2739.0 100.13015 2458.0 101.464127 2505.0 104.280037 3161.0 106.696861 2696.0 115.916153 2544.0 157.971649 2304.0 235.20256 2377.0 289.434509 2694.0 300.804871 2671.0 308.088837 2057084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105374 PEPMASS=415.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,6-trimethoxy-7-[(1-phenyl(1,2,3,4-tetraazol-5-ylthio))methyl]-3-hydroisobe nzofuran-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(CSc3nnnn3-c3ccccc3)c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H18N4O5S/c1-25-15-12-9-28-18(24)14(12)13(16(26-2)17(15)27-3)10-29-19-20-21-22-23(19)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3 INCHIAUX=POZPYFSUERHPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105374 SCANS=2940 51.101311 3198.0 56.367081 3277.0 58.59285 3126.0 59.1092 2582.0 70.138046 3287.0 80.189407 2980.0 80.947937 4918.0 90.977028 3808.0 92.372559 3143.0 105.070213 4220.0 119.085777 43797.0 119.584511 3279.0 121.064323 3567.0 135.080124 15403.0 147.0448 3405.0 149.059387 15538.0 150.067825 6150.0 157.966782 5130.0 163.039337 27143.0 163.075775 23038.0 165.055252 4551.0 176.048523 3252.0 177.054596 15304.0 178.062668 3696.0 179.070145 19708.0 188.561661 3912.0 191.033417 3596.0 192.041626 58001.0 193.0495 487224.0 194.056793 4123.0 204.041428 71747.0 207.029312 45043.0 207.065048 100577.0 221.044907 28461.0 221.064865 3421.0 222.052277 1334906.0 225.075729 3656.0 236.134125 3208.0 237.075638 5948039.0 238.192673 3436.0 254.02359 5278.0 255.086258 7051.0 269.04776 17557.0 278.893677 4957.0 288.922333 4007.0 297.133087 29062.0 415.106659 835488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105375 PEPMASS=437.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,6-trimethoxy-7-[(1-phenyl(1,2,3,4-tetraazol-5-ylthio))methyl]-3-hydroisobe nzofuran-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(CSc3nnnn3-c3ccccc3)c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H18N4O5S/c1-25-15-12-9-28-18(24)14(12)13(16(26-2)17(15)27-3)10-29-19-20-21-22-23(19)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3 INCHIAUX=POZPYFSUERHPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105375 SCANS=2941 68.391243 3116.0 82.748627 3359.0 87.333061 2797.0 87.890167 3139.0 97.031616 2942.0 140.034393 34345.0 172.006577 12263.0 199.036682 21408.0 215.03154 31365.0 229.047226 20633.0 230.05394 18280.0 237.074539 4815.0 237.744339 3450.0 241.046997 4713.0 241.654175 3167.0 243.02533 15308.0 245.042725 13511.0 258.05014 61275.0 259.005188 11044.0 259.057648 73035.0 260.065491 48803.0 261.018372 3376.0 274.02597 56497.0 275.051636 34851.0 277.013947 79088.0 278.024353 3965.0 278.479126 2868.0 279.0289 16746.0 288.92218 3006.0 290.038971 7102.0 291.029724 62058.0 292.036926 362714.0 295.023468 4054.0 307.024475 262461.0 318.040619 15152.0 324.027344 112665.0 324.070343 5716.0 333.06311 14796.0 409.082733 934220.0 437.08902 1752333.0 437.189026 326243.0 478.116577 4044.0 736.219849 3298.0 869.057434 2962.0 884.034485 3617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105376 PEPMASS=259.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Yangonin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(OC)cc(=O)o2)cc1 INCHI=InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ INCHIAUX=XLHIYUYCSMZCCC-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105376 SCANS=2942 57.992699 19176.0 68.997429 528766.0 69.033836 78424.0 71.049377 35661.0 78.078087 16134.0 82.40126 17553.0 92.377808 21465.0 95.049316 197362.0 99.043953 138595.0 108.056618 208129.0 113.428223 25369.0 115.054718 23397.0 121.064613 226429.0 123.043854 978118.0 125.023247 524525.0 125.033997 26877.0 128.05246 21298.0 128.061859 130640.0 129.070801 22648.0 133.064713 565752.0 135.043793 936237.0 137.059372 44953.0 138.066879 23655.0 139.054123 43832.0 141.054214 25042.0 141.069626 103052.0 143.085114 119535.0 144.056778 434904.0 145.064651 212189.0 152.061478 31671.0 153.05658 28808.0 153.069855 192183.0 154.076599 24084.0 155.08461 41227.0 156.056747 81026.0 157.064774 36587.0 158.072159 143931.0 159.066269 22291.0 159.080292 593114.0 160.087814 30475.0 161.059494 14218841.0 165.069595 113361.0 167.050049 131928.0 168.056808 298177.0 169.064255 271615.0 170.072189 99899.0 171.08017 3320120.0 172.087982 144524.0 173.060425 33018.0 173.095871 151564.0 174.066757 43325.0 175.074356 153258.0 181.06488 134743.0 182.072754 323358.0 183.043304 28881.0 183.080002 524682.0 184.05159 1117608.0 185.059311 1491137.0 185.096619 121585.0 187.075165 41136.0 188.082764 442181.0 189.0905 64953.0 191.106049 43359.0 194.035461 125857.0 198.0672 1686263.0 199.075012 3619648.0 200.082565 675585.0 201.054901 100314.0 202.064194 25167.0 202.100494 24988.0 203.106262 2029057.0 209.059341 2818801.0 209.785843 33578.0 211.075897 149190.0 212.046417 102520.0 213.090485 1474928.0 214.097946 38147.0 215.106186 246514.0 216.077728 3518501.0 217.08548 116310.0 226.061996 396071.0 227.069885 1547681.0 229.086014 23437.0 231.101105 15286461.0 241.08519 686605.0 244.071625 236724.0 257.996796 24927.0 258.024017 26263.0 259.095917 76144672.0 260.173096 29886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105377 PEPMASS=281.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Yangonin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(OC)cc(=O)o2)cc1 INCHI=InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ INCHIAUX=XLHIYUYCSMZCCC-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105377 SCANS=2943 57.633621 5587.0 57.784149 6470.0 78.583008 6484.0 81.849792 5653.0 92.380173 5822.0 98.419594 6009.0 99.901077 6585.0 123.806412 6013.0 127.401093 6414.0 136.606003 5750.0 174.091125 10579.0 234.94989 7844.0 257.968292 47703.0 266.054932 12512.0 273.484619 6569.0 281.077759 17884560.0 299.087402 114864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105378 PEPMASS=491.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3,4,5-trimethoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc(OC)c1OC INCHI=InChI=1S/C28H27ClN2O4/c1-33-24-14-17(15-25(34-2)28(24)35-3)27-26-22(30-20-10-6-7-11-21(20)31-27)12-16(13-23(26)32)18-8-4-5-9-19(18)29/h4-11,14-16,27,30-31H,12-13H2,1-3H3 INCHIAUX=VTNYSRDXSOOTAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105378 SCANS=2944 51.77478 14803.0 60.480221 15110.0 64.329521 14093.0 82.407303 18028.0 92.390442 17056.0 119.060333 31380.0 131.060303 17342.0 132.068375 18620.0 133.076096 236107.0 137.014969 20774.0 139.336914 18017.0 146.084259 24977.0 146.40686 19271.0 157.07576 906141.0 158.083374 70525.0 159.090988 37099.0 165.010101 351221.0 169.085663 20622.0 170.082611 116886.0 181.085876 23709.0 183.09137 208903.0 185.070633 4246867.0 197.069763 34610.0 198.078613 359782.0 211.08606 396034.0 245.080124 376134.0 245.107117 69281.0 255.065994 68079.0 270.114563 66792.0 281.083008 234738.0 286.072632 27178.0 287.116547 207722.0 288.124451 67716.0 295.099792 35470.0 297.079102 342280.0 305.083038 169593.0 310.077118 21095.0 321.596436 67063.0 322.085724 27452.0 323.093781 77850552.0 324.095673 34872.0 324.600464 66696.0 341.093048 108286.0 359.105499 69279.0 383.104187 390947.0 459.146759 84322.0 491.17218 13478897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105379 PEPMASS=489.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3,4,5-trimethoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc(OC)c1OC INCHI=InChI=1S/C28H27ClN2O4/c1-33-24-14-17(15-25(34-2)28(24)35-3)27-26-22(30-20-10-6-7-11-21(20)31-27)12-16(13-23(26)32)18-8-4-5-9-19(18)29/h4-11,14-16,27,30-31H,12-13H2,1-3H3 INCHIAUX=VTNYSRDXSOOTAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105379 SCANS=2945 53.582352 3660.0 61.568668 3451.0 64.049217 4034.0 71.486427 3646.0 73.974243 4087.0 78.744461 3405.0 102.250183 3488.0 111.001022 4697.0 112.456177 3412.0 117.046051 32716.0 125.016083 18710.0 130.053253 7394.0 131.061447 661701.0 133.040588 4083.0 136.24498 4667.0 138.032288 16402.0 139.039749 24537.0 143.061737 67549.0 145.040649 267929.0 148.956635 17120.0 153.055618 23300.0 162.043671 17865.0 162.687988 3730.0 163.051346 93510.0 167.061523 6560.0 169.040009 4925.0 179.069626 3851.0 183.056229 48709.0 195.056213 15466.0 196.063995 7125.0 205.049835 5802.0 208.958832 12090.0 209.071823 18959.0 216.943909 5716.0 253.05426 30895.0 264.045868 36205.0 265.053619 4917.0 267.069122 5840.0 271.088745 13824.0 272.094635 8035.0 277.055542 7131.0 279.072754 19189.0 284.930634 14473.0 286.077484 3693.0 289.063141 3910.0 290.06311 3910.0 291.074554 7055.0 293.092529 14889.0 294.101257 8806.0 295.064331 4747.0 297.067627 4712.0 303.075806 18865.0 306.062988 13279.0 307.067139 28664.0 308.072418 52020.0 308.113525 7984.0 313.098877 16698.0 314.071228 14418.0 316.088348 4336.0 319.068024 6234.0 321.080353 66668.0 328.052338 4776.0 329.093048 303564.0 331.110657 5660.0 333.088074 4356.0 334.093414 5509.0 335.105499 7812.0 344.116272 576256.0 347.104523 7796.0 349.1185 41130.0 352.921631 17770.0 353.056885 3856.0 359.139984 367897.0 361.120178 6214.0 363.134491 4401.0 377.148346 7685.0 380.112091 3666.0 390.099609 14932.0 397.703064 3703.0 398.083405 7367.0 405.123901 58440.0 408.112427 18039.0 419.142731 4692.0 420.148834 33617.0 423.135437 58474.0 426.079834 30031.0 437.150299 6443.0 441.100708 49650.0 444.085938 8669.0 453.177704 8334.0 455.118011 22876.0 456.124634 22856.0 459.11142 58611.0 469.128174 4810.0 471.147583 555094.0 474.136017 21955.0 488.111877 34565.0 489.158691 8643331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105380 PEPMASS=513.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3,4,5-trimethoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc(OC)c1OC INCHI=InChI=1S/C28H27ClN2O4/c1-33-24-14-17(15-25(34-2)28(24)35-3)27-26-22(30-20-10-6-7-11-21(20)31-27)12-16(13-23(26)32)18-8-4-5-9-19(18)29/h4-11,14-16,27,30-31H,12-13H2,1-3H3 INCHIAUX=VTNYSRDXSOOTAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105380 SCANS=2946 66.754921 2981.0 75.31356 2790.0 92.392448 3636.0 110.698349 2776.0 172.346466 3797.0 225.857193 2849.0 294.414459 2694.0 424.774963 3061.0 513.154602 1840880.0 531.162415 29528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105381 PEPMASS=525.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3,4,5-trimethoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc(OC)c1OC INCHI=InChI=1S/C28H27ClN2O4/c1-33-24-14-17(15-25(34-2)28(24)35-3)27-26-22(30-20-10-6-7-11-21(20)31-27)12-16(13-23(26)32)18-8-4-5-9-19(18)29/h4-11,14-16,27,30-31H,12-13H2,1-3H3 INCHIAUX=VTNYSRDXSOOTAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105381 SCANS=2947 60.553471 2981.0 92.401283 2549.0 94.740913 3000.0 104.311417 2446.0 136.247101 2824.0 158.012268 3341.0 290.919159 2710.0 489.1586 80255.0 525.131531 4011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105382 PEPMASS=416.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetam ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 INCHI=InChI=1S/C21H25N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-8H,9-16H2,(H,22,25) INCHIAUX=YWWFUCIEWANZLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105382 SCANS=2948 57.605831 12627.0 57.609081 9803.0 62.955631 4397.0 86.060066 28095.0 91.054291 52744.0 105.069908 153670.0 115.05397 28374.0 117.061028 8700.0 117.06974 222002.0 119.085403 212723.0 129.069504 64012.0 130.064713 27705.0 131.072922 160598.0 132.080719 142306.0 134.096252 29701.0 144.080872 126477.0 145.089172 7420.0 145.636017 16862.0 146.096329 22529096.0 146.558121 11647.0 149.070068 8416.0 168.010651 5350.0 189.074783 8410.0 225.032867 229687.0 255.080139 94331.0 266.144867 62624.0 296.116852 7668.0 312.101013 30877.0 329.093445 10765.0 413.957092 12220.0 416.162994 25091248.0 418.382019 12567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105383 PEPMASS=414.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetam ide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 INCHI=InChI=1S/C21H25N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-8H,9-16H2,(H,22,25) INCHIAUX=YWWFUCIEWANZLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105383 SCANS=2949 56.29137 2611.0 58.029209 4813.0 66.741226 3168.0 79.957207 30493.0 82.396629 3799.0 89.141281 3064.0 92.050194 4849.0 92.374908 3068.0 104.283142 3210.0 107.037567 11857.0 109.106743 2846.0 116.050377 2939.0 118.029007 3330.0 118.651009 3066.0 118.802711 2662.0 122.024933 22038.0 123.032547 19226.0 130.066223 11057.0 133.065582 3912.0 144.081116 4571.0 146.097198 23035.0 155.004761 84595.0 169.660904 2828.0 181.992004 160104.0 185.391983 3595.0 208.330246 14049.0 241.06543 759444.0 281.060608 38257.0 310.086273 16704.0 414.149689 2928698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105384 PEPMASS=450.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetam ide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 INCHI=InChI=1S/C21H25N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-8H,9-16H2,(H,22,25) INCHIAUX=YWWFUCIEWANZLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105384 SCANS=2950 56.35445 2249.0 69.595932 2739.0 82.400543 3866.0 92.381126 2984.0 100.784653 2355.0 118.653877 3020.0 129.697662 2846.0 136.210907 4149.0 153.530273 2714.0 157.975555 3017.0 158.070786 2783.0 181.992065 10864.0 208.201981 12456.0 241.065262 76867.0 269.391907 2547.0 308.29071 2602.0 342.311371 2521.0 344.570984 2828.0 414.14975 496189.0 432.121216 2911.0 450.126648 60599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105385 PEPMASS=438.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetam ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 INCHI=InChI=1S/C21H25N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-8H,9-16H2,(H,22,25) INCHIAUX=YWWFUCIEWANZLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105385 SCANS=2951 60.539028 2429.0 73.953247 2836.0 82.401871 2799.0 96.397133 2620.0 176.143372 3591.0 329.720459 2588.0 376.585724 2729.0 438.145294 1497802.0 456.156464 35314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105386 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-6-5-7-13(8-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=MKJTVDAPYXUJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105386 SCANS=2952 59.66927 3292.0 63.288719 2936.0 69.033958 25631.0 70.701157 3681.0 73.949081 4116.0 74.0047 3563.0 81.033707 4451.0 110.427521 3587.0 116.599854 3437.0 117.070259 5878.0 118.065132 674805.0 119.049187 6201.0 131.02327 3032.0 136.203491 4088.0 138.25029 3268.0 186.0914 8217984.0 197.049164 234400.0 227.117416 37030.0 246.149277 7711.0 382.133026 2968271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105387 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-6-5-7-13(8-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=MKJTVDAPYXUJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105387 SCANS=2953 64.322327 3435.0 65.594437 3459.0 65.725548 3221.0 66.735092 3689.0 69.033783 4860.0 73.944031 4225.0 81.033783 13590.0 82.386559 3516.0 82.92704 3044.0 84.241341 3272.0 101.445763 3361.0 103.200706 3440.0 118.065102 197744.0 118.074699 6881.0 131.199142 3908.0 136.193222 4151.0 179.745056 3132.0 186.091339 1276753.0 204.675812 3762.0 218.023254 653828.0 219.031036 1289652.0 250.706573 4026.0 325.707703 3872.0 362.974579 4155.0 389.090576 6350.0 402.021149 4093.0 404.114807 9427888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105388 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-6-5-7-13(8-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=MKJTVDAPYXUJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105388 SCANS=2954 53.502781 2206.0 54.966499 2415.0 60.543072 2927.0 63.21048 2129.0 63.330479 2118.0 66.747543 2454.0 72.415047 2169.0 82.132942 2150.0 82.406059 2370.0 96.819038 2615.0 100.738083 2749.0 140.634735 2595.0 163.062622 4914.0 175.960037 3055.0 193.018524 4961.0 194.026917 492592.0 195.034683 157981.0 212.549683 2947.0 380.118774 467011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105389 PEPMASS=203.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((hydroxyimino)methyl)-1-methylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(C=NO)c2ccccc21 INCHI=InChI=1S/C11H10N2O2/c1-13-10-5-3-2-4-9(10)8(7-12-15)6-11(13)14/h2-7,15H,1H3/b12-7+ INCHIAUX=DRKPVNLRMQAERW-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105389 SCANS=2955 56.96524 1096116.0 63.20747 51051.0 89.039124 73559.0 92.98632 96373.0 97.991508 794239.0 116.001907 58611.0 118.065041 115282.0 123.067299 365599.0 130.06572 297455.0 134.060074 987402.0 135.068207 492202.0 139.028259 205493.0 141.531387 87145.0 146.059479 48829.0 148.033524 350921.0 148.076447 362151.0 150.536163 528489.0 156.067429 82860.0 157.037186 64606.0 157.076111 251257.0 158.060165 973771.0 159.06723 1402004.0 159.541595 3494086.0 160.043671 215684.0 162.055649 99745.0 163.062607 8577292.0 168.546738 1822503.0 169.047638 80520.0 171.054672 986521.0 176.070343 292372.0 180.054977 113294.0 185.07077 13885495.0 186.078568 12575961.0 191.057526 17910730.0 194.044418 77204.0 202.336349 95043.0 203.081299 250511712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105390 PEPMASS=185.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((hydroxyimino)methyl)-1-methylhydroquinolin-2-one CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(C=NO)c2ccccc21 INCHI=InChI=1S/C11H10N2O2/c1-13-10-5-3-2-4-9(10)8(7-12-15)6-11(13)14/h2-7,15H,1H3/b12-7+ INCHIAUX=DRKPVNLRMQAERW-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105390 SCANS=2956 50.669949 2418.0 67.644142 2613.0 71.848389 2786.0 73.966583 3104.0 74.93779 15084.0 82.414307 2795.0 84.959999 123693.0 92.948059 4835.0 97.991493 3235.0 101.949677 12928.0 102.95607 3183.0 102.970268 19177.0 103.938477 2498.0 114.95636 82435.0 115.964157 50455.0 116.972023 34433.0 117.980186 18894.0 119.960167 3129.0 120.980637 5045.0 121.102303 2861.0 125.986481 20809.0 126.634277 2753.0 128.339935 2745.0 130.064728 10873.0 132.966843 50305.0 133.974197 21509.0 137.97081 3941.0 139.987564 10886.0 140.050079 3281.0 143.958908 11073.0 143.996857 33073.0 148.962341 5665.0 150.976929 4267.0 155.983246 3302.0 156.989532 3352.0 157.998474 3226.0 161.96965 43652.0 162.007233 27635.0 170.04747 10433.0 171.054077 3020.0 179.979172 3130.0 185.07103 5059644.0 194.429031 2437.0 220.680923 2776.0 226.096909 4286.0 260.668579 2988.0 334.362305 3116.0 342.664703 3215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105391 PEPMASS=225.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((hydroxyimino)methyl)-1-methylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(C=NO)c2ccccc21 INCHI=InChI=1S/C11H10N2O2/c1-13-10-5-3-2-4-9(10)8(7-12-15)6-11(13)14/h2-7,15H,1H3/b12-7+ INCHIAUX=DRKPVNLRMQAERW-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105391 SCANS=2957 50.146999 1979.0 55.882881 2314.0 64.142662 2556.0 64.846764 1922.0 69.054024 2274.0 92.386047 2681.0 101.949806 12188.0 104.810081 2258.0 109.869034 2020.0 142.975998 2289.0 156.97583 3270.0 160.98645 14944.0 166.064682 8019.0 178.956329 2140.0 178.996643 2521.0 182.083389 3151.0 183.091476 18014.0 201.972305 15716.0 225.044434 4146.0 225.063507 78709.0 225.113525 4975.0 225.138306 93698.0 225.194153 4983.0 227.040085 3645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105392 PEPMASS=275.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-4-[(2-fluorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccccc1F INCHI=InChI=1S/C16H15FO3/c1-11(18)12-7-8-15(16(9-12)19-2)20-10-13-5-3-4-6-14(13)17/h3-9H,10H2,1-2H3 INCHIAUX=PREWVUKMXVPQFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105392 SCANS=2958 51.940479 4058.0 54.72385 3828.0 56.96526 9352.0 57.014111 10250.0 60.423889 3977.0 63.02346 5185.0 73.954208 5265.0 83.029266 56729.0 107.028587 6589.0 108.037582 5710.0 108.751373 32736.0 109.044891 22456754.0 109.339592 31816.0 110.048317 9388.0 123.024063 19154.0 123.043877 33950.0 125.059319 8191.0 137.059601 220456.0 139.055496 104624.0 150.071213 133106.0 151.075714 21427.0 153.055008 6880.0 154.101868 4480.0 157.064713 16290.0 159.060425 5904.0 165.054169 52189.0 166.062134 7056.0 173.076279 107031.0 177.070755 4725.0 179.070358 25567.0 182.135635 5174.0 183.060623 8803.0 185.059647 200837.0 187.091858 23870.0 197.075592 58894.0 201.071091 157097.0 205.102417 35043.0 213.536438 6841.0 214.051559 4347.0 214.07724 5498.0 215.086548 235439.0 217.08551 30416.0 218.073303 24308.0 222.540817 81177.0 222.562103 5313.0 223.059052 42652.0 225.07164 30531.0 231.051254 3837.0 231.081573 27127.0 231.546524 88208.0 232.062241 23488.0 233.097046 1093847.0 234.048004 68776.0 234.564728 25807.0 240.551315 89865.0 241.053818 8707.0 243.054016 105742.0 243.081131 1099661.0 243.554947 8682.0 247.112656 238190.0 252.05983 18389.0 254.06427 6590.0 254.561966 38715.0 255.06163 4171.0 257.096832 18298.0 261.054291 104935.0 263.021454 5047.0 273.929199 6637.0 275.107544 8113245.0 276.29364 12440.0 279.064514 29132.0 284.069275 43758.0 293.031647 24524.0 293.066681 7377.0 316.047577 48707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105393 PEPMASS=269.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,4'-Dimethoxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ INCHIAUX=HDXVSZWKIHQDES-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105393 SCANS=2959 50.01548 60211.0 51.02364 62329.0 53.03915 363759.0 68.876343 44374.0 71.049461 80684.0 77.039482 195371.0 79.054489 91910.0 81.034218 101462.0 91.054382 5010855.0 93.123901 49814.0 95.049393 477456.0 103.054199 1393632.0 104.278778 65139.0 105.033539 41132160.0 107.049133 199642.0 115.05439 88891.0 117.069977 117534.0 118.644653 47785.0 121.064568 210553.0 124.052162 975433.0 131.049194 14550257.0 132.056259 72864.0 133.064499 353793.0 137.059937 291442.0 138.067596 97396.0 139.075485 1508027.0 147.043701 59634.0 148.051758 393887.0 149.059677 272513.0 151.075394 214473.0 160.051407 339007.0 161.06015 80536.0 163.075302 3113945.0 165.055054 565296.0 166.077072 54312.0 167.070419 228821.0 167.085648 1146655.0 176.046997 611699.0 179.085999 79047.0 181.101959 90742.0 188.406693 51598.0 191.07019 22286454.0 194.073013 187597.0 195.080124 1406314.0 207.080063 239114.0 208.088654 364313.0 209.096695 487149.0 210.104065 214164.0 211.074402 86067.0 222.065933 85345.0 223.075363 191738.0 225.093063 66455.0 226.098724 114106.0 227.106781 1503847.0 236.083252 758428.0 237.090302 736106.0 238.098297 1127442.0 239.070358 293141.0 240.147308 55158.0 241.122177 870563.0 251.106445 2135049.0 253.086166 251068.0 254.092285 837715.0 269.116913 144823472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105394 PEPMASS=269.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,4'-Dimethoxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ INCHIAUX=HDXVSZWKIHQDES-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105394 SCANS=2960 53.039009 26292.0 55.440899 23510.0 63.795361 23684.0 71.945343 24222.0 77.039413 31696.0 79.05455 47599.0 81.502007 24374.0 85.831253 23205.0 92.025726 42057.0 92.356194 27424.0 103.054337 33460.0 105.069847 50875.0 109.064751 96253.0 118.04155 93780.0 121.06459 115607.0 125.059471 127376.0 133.064758 3359515.0 135.044006 22158272.0 137.059647 742262.0 144.666473 27012.0 161.059677 27331076.0 226.097961 34143.0 237.090775 48071.0 238.099136 31470.0 241.122025 139398.0 251.106445 590985.0 254.09259 324320.0 269.116913 82671704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105395 PEPMASS=291.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,4'-Dimethoxychalcone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ INCHIAUX=HDXVSZWKIHQDES-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105395 SCANS=2961 56.96516 2882.0 66.731461 4014.0 76.259102 2843.0 82.387199 3173.0 104.268082 4242.0 201.516068 6132.0 202.019608 13423.0 210.521103 6189.0 211.025406 21219.0 211.52739 5771.0 214.01886 32582.0 214.524841 5991.0 215.024078 3576.0 215.51506 5949.0 218.032379 25908.0 219.527374 19811.0 220.028244 4780.0 221.531479 58663.0 222.032623 26066.0 222.535446 3533.0 223.024994 48354.0 223.52774 19304.0 224.031204 3818.0 224.518082 14947.0 225.02002 3668.0 226.031815 5627.0 227.038727 17913.0 227.540436 5925.0 229.04248 31929.0 229.54686 19888.0 230.537064 60529.0 231.039398 26722.0 231.535309 2942.0 232.030746 263527.0 232.532303 111874.0 233.03508 14498.0 233.523178 6495.0 234.53299 3909.0 238.048401 48956.0 238.551392 20338.0 239.542435 373943.0 240.044495 189861.0 240.546326 27091.0 241.03598 702516.0 241.537643 277225.0 242.042847 70785.0 242.546173 24568.0 243.537613 30481.0 244.039169 9743.0 247.05426 267358.0 247.555817 131312.0 247.583359 4601.0 248.057526 14882.0 248.547836 997348.0 249.04953 454962.0 249.554214 105656.0 250.040955 45181.0 250.062119 28881.0 250.54277 28898.0 251.050476 193496.0 251.552002 93488.0 252.053421 6572.0 252.544571 59397.0 253.046143 26348.0 256.059692 900683.0 256.561371 443191.0 257.062286 62686.0 257.552582 39119.0 258.055481 15155.0 258.562195 298659.0 259.041199 6487.0 259.063965 194458.0 259.56427 23440.0 260.055786 360200.0 260.557404 184582.0 261.058105 19209.0 262.558807 34094.0 263.059448 32483.0 265.065125 112194.0 265.566193 62209.0 266.066589 5259.0 267.567535 832191.0 268.069092 511263.0 268.570068 64175.0 270.070251 82396.0 270.572449 46671.0 271.07312 6590.0 271.563812 56169.0 272.066742 31547.0 276.572205 41351.0 277.075195 21055.0 277.576141 3636.0 279.075409 161995.0 279.577271 90026.0 280.080353 19242.0 290.584503 6975.0 291.098785 1326076.0 291.192383 283697.0 294.039612 4864.0 309.106598 3174.0 332.124359 12698.0 470.450897 3689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105396 PEPMASS=291.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,4'-Dimethoxychalcone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ INCHIAUX=HDXVSZWKIHQDES-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105396 SCANS=2962 51.574329 2177.0 60.52969 3041.0 66.30481 2170.0 66.567543 2026.0 104.271553 3063.0 132.288177 2426.0 139.01593 3937.0 147.138611 2202.0 181.049301 2260.0 291.098846 573578.0 291.192139 114130.0 309.11026 4927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105397 PEPMASS=400.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=palmitoyl carnitine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C INCHI=InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1 INCHIAUX=XOMRRQXKHMYMOC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105397 SCANS=2963 57.034088 47023.0 57.070389 69234.0 58.06559 4764.0 60.081299 518310.0 65.195473 3929.0 67.054733 14389.0 69.070351 18135.0 71.085922 62895.0 73.271683 3478.0 81.070137 24832.0 82.382957 3753.0 83.085793 30435.0 85.028709 4454513.0 85.101547 39476.0 85.231903 6030.0 93.904022 3551.0 95.085701 47380.0 97.101196 14878.0 103.074982 3559.0 109.101227 25723.0 111.117287 4033.0 123.117027 7820.0 136.185654 3890.0 144.101944 115851.0 191.573257 4062.0 236.61496 3418.0 239.236374 65070.0 257.247498 7450.0 304.631989 3901.0 309.258728 3319.0 341.268494 387189.0 398.276306 5258.0 400.342041 8000698.0 402.419373 7738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105398 PEPMASS=422.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=palmitoyl carnitine CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C INCHI=InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1 INCHIAUX=XOMRRQXKHMYMOC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105398 SCANS=2964 76.044418 2473.0 80.043968 2466.0 100.112511 3195.0 107.010651 18205.0 117.538147 2524.0 219.681732 2454.0 226.445084 2558.0 243.845917 2264.0 254.836487 2831.0 255.298843 2573.0 363.250183 589402.0 422.324005 356383.0 422.374054 5655.0 438.009003 2792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105399 PEPMASS=339.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=butyl 2-(6-bromo-4-oxo-3-hydroquinazolin-3-yl)acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)Cn1cnc2ccc(Br)cc2c1=O INCHI=InChI=1S/C14H15BrN2O3/c1-2-3-6-20-13(18)8-17-9-16-12-5-4-10(15)7-11(12)14(17)19/h4-5,7,9H,2-3,6,8H2,1H3 INCHIAUX=RGRNZIOCNLKPKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105399 SCANS=2965 50.815578 2649.0 55.738411 2804.0 56.29837 2604.0 63.53376 2808.0 66.739998 3269.0 68.449966 2741.0 72.003616 3918.0 75.787849 3435.0 82.944801 2799.0 90.012222 3408.0 92.369583 3541.0 92.375076 3661.0 124.542671 3220.0 149.116837 3174.0 162.699982 3026.0 166.612976 3392.0 197.954422 5738.0 206.953934 5655.0 208.969894 5941.0 209.9552 15944.0 224.965485 694382.0 225.949509 162881.0 236.965591 11203.0 237.973831 5406.0 238.980774 33554.0 264.959686 12928.0 282.970856 2837223.0 318.294006 3084.0 321.204773 4238.0 339.033325 5289840.0 340.655426 3766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105400 PEPMASS=324.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-methoxy-2-methyl-1-(3-methylphenyl)indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(-c2cccc(C)c2)c2ccc(OC)cc12 INCHI=InChI=1S/C20H21NO3/c1-5-24-20(22)19-14(3)21(15-8-6-7-13(2)11-15)18-10-9-16(23-4)12-17(18)19/h6-12H,5H2,1-4H3 INCHIAUX=KLPJDTQEUFEICQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105400 SCANS=2966 59.833401 2701.0 65.660583 2423.0 73.950729 3039.0 104.28154 3600.0 105.069557 4701.0 118.431297 2678.0 137.995392 2598.0 144.080933 4939.0 221.120361 20205.0 234.361374 3680.0 235.098389 4280.0 236.106537 87035.0 237.114243 108062.0 250.122421 23027.0 251.130142 470761.0 252.137909 392873.0 263.092987 41201.0 265.145844 14774.0 278.11731 2982370.0 280.096924 15029.0 280.169312 104981.0 281.099518 4410.0 295.11972 56424.0 295.427521 2958.0 296.089355 4596.0 296.127655 130059.0 309.13205 11816.0 324.158813 2302877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105401 PEPMASS=323.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-methoxy-2-methyl-1-(3-methylphenyl)indole-3-carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(-c2cccc(C)c2)c2ccc(OC)cc12 INCHI=InChI=1S/C20H21NO3/c1-5-24-20(22)19-14(3)21(15-8-6-7-13(2)11-15)18-10-9-16(23-4)12-17(18)19/h6-12H,5H2,1-4H3 INCHIAUX=KLPJDTQEUFEICQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105401 SCANS=2967 54.676922 2669.0 60.53965 3115.0 60.652821 2825.0 60.861031 2487.0 61.90514 2718.0 68.347107 3157.0 75.026138 3221.0 132.080688 16990.0 218.096191 6072.0 234.091629 20680.0 235.098663 20928.0 236.106873 86701.0 248.106873 30027.0 249.11412 18205.0 250.122406 174784.0 251.130203 390147.0 252.10141 6422.0 262.08548 3555.0 264.10257 29100.0 266.116272 32279.0 276.101624 115175.0 276.8526 6148.0 277.109497 158197.0 278.117279 214396.0 279.089386 15530.0 279.122894 10005.0 280.097534 105374.0 280.132812 16328.0 282.112244 6044.0 294.112183 136536.0 295.119843 222794.0 308.127502 217648.0 323.151245 3842930.0 543.19519 2706.0 547.545715 3299.0 563.127625 3128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105402 PEPMASS=404.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]t hiophene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc1OC INCHI=InChI=1S/C21H25NO5S/c1-12(2)27-21(24)18-14-7-5-6-8-17(14)28-20(18)22-19(23)13-9-10-15(25-3)16(11-13)26-4/h9-12H,5-8H2,1-4H3,(H,22,23) INCHIAUX=SKSXXESXTVWIKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105402 SCANS=2968 53.039051 7397.0 65.038887 3453.0 66.046944 3087.0 66.361938 3363.0 68.997414 3303.0 79.01844 4366.0 79.05455 19389.0 81.069557 4472.0 92.369263 3796.0 94.041618 6121.0 101.369019 2935.0 107.049438 3184.0 109.028381 17449.0 109.06469 14099.0 111.007477 5041.0 114.118553 2964.0 122.03653 22269.0 126.031319 24716.0 140.997665 2805.0 141.054092 3928.0 154.927246 2903.0 155.070297 30861.0 165.054657 6298913.0 165.605255 5579.0 166.057922 120337.0 180.047226 29130.0 206.026855 16095.0 259.777832 4063.0 344.094757 1768767.0 362.102875 42673.0 404.151001 643080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105403 PEPMASS=426.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]t hiophene-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc1OC INCHI=InChI=1S/C21H25NO5S/c1-12(2)27-21(24)18-14-7-5-6-8-17(14)28-20(18)22-19(23)13-9-10-15(25-3)16(11-13)26-4/h9-12H,5-8H2,1-4H3,(H,22,23) INCHIAUX=SKSXXESXTVWIKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105403 SCANS=2969 70.76722 3662.0 70.844139 3333.0 73.941231 4358.0 92.364059 3782.0 99.281487 3100.0 100.283096 3251.0 101.153473 3403.0 165.054718 16511.0 202.028763 27628.0 205.046249 31157.0 338.314972 3568.0 340.097137 21025.0 366.076782 51750.0 384.087097 568318.0 385.092133 7165.0 397.986237 3536.0 411.112701 5678.0 423.868134 7338.0 425.114197 21065.0 426.134033 6990177.0 428.415863 7524.0 428.477356 4149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105404 PEPMASS=296.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E,3E)-4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azabuta-1,3-dienyl)-4-pyridy lcarboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccncc1 INCHI=InChI=1S/C16H13N3O3/c20-16(13-5-8-17-9-6-13)19-18-7-1-2-12-3-4-14-15(10-12)22-11-21-14/h1-10H,11H2,(H,19,20)/b2-1+,18-7+ INCHIAUX=ZGPGDFLTEWTNKH-RFFZPADBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105404 SCANS=2970 50.015751 30093.0 57.639389 21566.0 64.951424 23915.0 65.039047 128168.0 78.034058 262416.0 78.038521 29988.0 79.036781 53077.0 79.041878 1430620.0 80.049721 23472978.0 89.03846 35854.0 89.862396 24203.0 91.05423 35991.0 92.049583 353009.0 92.39579 26885.0 93.044693 304568.0 94.052673 126841.0 94.065224 463412.0 95.060471 615608.0 95.066849 37280.0 96.044434 123909.0 98.910744 25178.0 103.054199 808131.0 105.044563 669908.0 106.02861 1102819.0 107.036453 2349486.0 107.456779 24436.0 108.044273 166734.0 111.03141 3535621.0 116.049454 30039.0 117.033737 46935.0 118.065147 250264.0 120.045738 66807.0 120.055519 2157576.0 121.039543 7326464.0 122.047401 357008.0 123.05513 6574325.0 131.049377 632660.0 131.060654 36619.0 134.05986 198624.0 135.044159 384276.0 137.058228 2755074.0 144.044556 135893.0 146.059448 185203.0 146.071838 24259.0 147.042984 174002.0 148.050369 1897477.0 159.0439 23322400.0 161.060928 33976.0 174.054581 1803199.0 175.061523 53451.0 176.070312 776981.0 189.065048 454343.0 217.060318 179278.0 239.093338 207022.0 241.095184 205363.0 242.080551 50046.0 268.108002 719368.0 269.091888 613382.0 278.092804 205503.0 296.102325 99839840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105405 PEPMASS=294.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E,3E)-4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azabuta-1,3-dienyl)-4-pyridy lcarboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccncc1 INCHI=InChI=1S/C16H13N3O3/c20-16(13-5-8-17-9-6-13)19-18-7-1-2-12-3-4-14-15(10-12)22-11-21-14/h1-10H,11H2,(H,19,20)/b2-1+,18-7+ INCHIAUX=ZGPGDFLTEWTNKH-RFFZPADBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105405 SCANS=2971 67.029663 160073.0 78.034866 9790.0 82.430588 6393.0 91.01841 41324.0 92.050034 4671.0 92.409561 6033.0 93.034241 79236.0 94.029388 120787.0 98.096817 5052.0 103.0299 2505053.0 104.050247 9264.0 107.050034 5761.0 108.021294 19693.0 109.029289 35039.0 116.050797 11011.0 117.034737 10302.0 117.045387 11508.0 118.029823 24554.0 118.040833 6614.0 119.049873 118719.0 120.04483 11688.0 121.029587 46903.0 121.040253 542184.0 122.024323 18890.0 123.045799 4674.0 130.042068 34397.0 131.038483 12407.0 131.049606 113975.0 132.04541 28920.0 132.057693 125603.0 134.036331 7412.0 136.051041 19709.0 142.029358 114732.0 143.050751 8532.0 144.045013 1444570.0 145.028992 18873.0 145.040283 247158.0 146.02449 6288.0 146.036041 18946.0 146.060501 101308.0 147.019501 108789.0 147.044952 82492.0 157.029053 4827.0 158.036652 29759.0 158.050186 6142.0 159.044449 287375.0 160.039413 12848.0 160.052277 82703.0 172.039124 130309.0 172.051575 373352.0 174.055756 98512.0 180.080719 7370.0 183.067841 5908.0 185.035416 10634.0 187.053772 51538.0 190.062805 23776.0 192.081436 8335.0 194.061371 7633.0 196.076202 94479.0 208.07663 27256.0 209.084091 72961.0 210.092041 82955.0 213.917221 6002.0 215.04538 28932.0 218.060486 40506.0 220.076035 84843.0 221.071442 5731.0 222.054092 8573.0 223.063507 19926.0 236.071014 84295.0 237.079132 1033506.0 238.087051 360329.0 238.114929 6994.0 239.081589 6475.0 246.066574 7315.0 247.067734 5521.0 248.06955 44756.0 251.057205 8430.0 264.072052 8205.0 265.077026 68176.0 266.081787 455533.0 276.077515 60575.0 290.378021 5776.0 294.088196 17733018.0 295.092407 6186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105406 PEPMASS=318.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E,3E)-4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azabuta-1,3-dienyl)-4-pyridy lcarboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccncc1 INCHI=InChI=1S/C16H13N3O3/c20-16(13-5-8-17-9-6-13)19-18-7-1-2-12-3-4-14-15(10-12)22-11-21-14/h1-10H,11H2,(H,19,20)/b2-1+,18-7+ INCHIAUX=ZGPGDFLTEWTNKH-RFFZPADBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105406 SCANS=2972 58.717232 2813.0 74.523201 2746.0 89.920097 2706.0 104.299797 3182.0 177.027786 2452.0 213.393875 3086.0 318.08429 4097750.0 329.641235 2860.0 336.094025 20229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105407 PEPMASS=330.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E,3E)-4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azabuta-1,3-dienyl)-4-pyridy lcarboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccncc1 INCHI=InChI=1S/C16H13N3O3/c20-16(13-5-8-17-9-6-13)19-18-7-1-2-12-3-4-14-15(10-12)22-11-21-14/h1-10H,11H2,(H,19,20)/b2-1+,18-7+ INCHIAUX=ZGPGDFLTEWTNKH-RFFZPADBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105407 SCANS=2973 55.944321 2031.0 57.515499 2427.0 68.234756 2037.0 77.39209 2381.0 82.427696 2734.0 91.017853 2408.0 99.925583 3702.0 103.029663 3418.0 118.695061 3055.0 144.045395 2564.0 170.236664 2148.0 205.860382 3562.0 220.713654 2688.0 261.850922 11149.0 294.088409 97276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105408 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethyl-4-hydroxycoumarin CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(=O)cc(O)c2cc1C INCHI=InChI=1S/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3 INCHIAUX=AYHZQBMBPNZPEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105408 SCANS=2974 50.48243 2437.0 51.490921 2372.0 53.039059 3052.0 60.95657 2863.0 68.99752 121183.0 72.937187 10931.0 79.05452 6364.0 82.415413 2562.0 90.216217 2639.0 90.94812 3350.0 91.049187 2923.0 91.053917 20468.0 93.069893 4927.0 95.085297 2987.0 105.069748 15074.0 105.962593 3478.0 107.085274 4509.0 113.963707 43561.0 119.085533 63877.0 121.065666 4712.0 122.968933 3988.0 123.080353 472153.0 131.974075 15631.0 133.075684 5678.0 136.462494 15705.0 141.958237 12663.0 145.467316 25413.0 145.969147 3198.0 147.080414 67757.0 147.969849 3396.0 149.059555 305496.0 149.955551 21320.0 154.990219 4013.0 158.961411 21563.0 159.969543 10787.0 167.070175 61348.0 170.469254 5092.0 191.070099 8106940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105409 PEPMASS=189.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-Dimethyl-4-hydroxycoumarin CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(=O)cc(O)c2cc1C INCHI=InChI=1S/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3 INCHIAUX=AYHZQBMBPNZPEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105409 SCANS=2975 50.97562 1887.0 52.279961 2399.0 66.763451 2541.0 76.658287 2239.0 92.405563 2766.0 100.952927 2728.0 144.897202 3183.0 145.06575 316768.0 160.893372 3667.0 177.555862 2262.0 189.055649 1670060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105410 PEPMASS=213.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethyl-4-hydroxycoumarin CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(=O)cc(O)c2cc1C INCHI=InChI=1S/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3 INCHIAUX=AYHZQBMBPNZPEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105410 SCANS=2976 56.343071 1941.0 65.386276 1950.0 69.699913 2337.0 70.517593 2255.0 74.637253 2137.0 88.075912 30822.0 104.310661 2108.0 107.321251 2194.0 158.007355 2482.0 159.572327 2202.0 190.056335 2373.0 195.137375 2468.0 213.051895 148760.0 213.160034 22267.0 231.062561 3576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105411 PEPMASS=379.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-Dimethyl-4-hydroxycoumarin CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(=O)cc(O)c2cc1C INCHI=InChI=1S/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3 INCHIAUX=AYHZQBMBPNZPEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105411 SCANS=2977 55.603062 2073.0 102.642433 2374.0 107.581421 2246.0 107.685417 2577.0 127.86499 2554.0 145.066055 16456.0 146.9617 22250.0 153.548737 2445.0 173.767426 2419.0 174.956116 129563.0 189.055801 261761.0 191.072617 2581.0 242.943359 63513.0 296.710632 2612.0 310.92981 9808.0 378.983246 5807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105412 PEPMASS=346.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-5-7-15(8-6-13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=VKRACHLFFSPYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105412 SCANS=2978 53.038971 4813.0 56.797901 3221.0 66.736862 3214.0 72.721657 3090.0 75.044342 4474.0 79.05452 33309.0 81.033852 8318.0 81.070183 21436.0 90.751839 2962.0 91.318398 3172.0 92.369209 4013.0 96.056923 5682.0 107.049103 6255.0 109.02829 3512.0 109.064812 33577.0 111.080299 7319.0 113.023293 22750.0 120.080177 4856.0 122.036186 20726.0 124.051987 33915.0 128.046814 38978.0 132.080795 192960.0 134.060074 6690.0 137.022324 5323.0 139.039291 3831.0 139.075485 114685.0 141.018784 35351.0 143.070999 7464.0 151.03891 8061.0 152.046692 117973.0 154.062485 6203.0 156.041748 58246.0 160.075592 39643.0 167.070465 6902.0 169.086533 13474.0 178.086014 128620.0 180.041687 6241.0 181.084717 3386.0 184.037064 5745.0 185.080734 6374.0 192.065491 68702.0 194.364334 15369.0 195.065186 10804622.0 195.769745 15721.0 205.0737 15286.0 208.061142 13753.0 222.076263 17299.0 223.082397 7229.0 238.107162 614318.0 240.12381 3786.0 298.144287 36502.0 310.143982 13777.0 328.153564 105141.0 346.164551 1259100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105413 PEPMASS=368.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-5-7-15(8-6-13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=VKRACHLFFSPYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105413 SCANS=2979 57.890678 3223.0 82.390556 2599.0 84.585358 3181.0 85.9459 2689.0 105.47467 2767.0 136.20813 3152.0 173.508575 3031.0 202.251755 2978.0 260.088348 3786.0 353.119751 10415.0 368.146576 5403872.0 386.159851 4656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105414 PEPMASS=380.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-5-7-15(8-6-13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=VKRACHLFFSPYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105414 SCANS=2980 60.537189 2263.0 67.428223 2185.0 111.961906 2415.0 112.985977 2160.0 136.207428 2608.0 136.890747 2311.0 157.975449 2713.0 166.105515 2295.0 174.956619 9038.0 175.960358 10632.0 243.948944 2671.0 268.168488 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105415 PEPMASS=390.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-5-7-15(8-6-13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=VKRACHLFFSPYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105415 SCANS=2981 73.957764 3015.0 81.128029 2249.0 82.404343 4460.0 104.294777 2657.0 107.050522 17698.0 130.473007 2344.0 143.11441 2729.0 152.413834 2273.0 182.413712 2164.0 208.541641 10713.0 233.776016 2464.0 251.533997 2946.0 332.566162 2738.0 341.175934 2708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105416 PEPMASS=363.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[3-(4-pyridylcarbonyl)phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)c3ccncc3)c2)cc1OC INCHI=InChI=1S/C21H18N2O4/c1-26-18-7-6-16(13-19(18)27-2)21(25)23-17-5-3-4-15(12-17)20(24)14-8-10-22-11-9-14/h3-13H,1-2H3,(H,23,25) INCHIAUX=OLRKOGBBUXFCJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105416 SCANS=2982 50.84903 8456.0 51.59779 6735.0 54.077351 8105.0 55.152359 7651.0 58.885052 14421.0 58.887959 10555.0 65.039047 9918.0 66.046738 9218.0 68.997307 11157.0 77.03907 12547.0 78.033943 80249.0 79.018204 10249.0 79.054443 100163.0 80.049538 14682.0 89.705643 7375.0 94.041283 36600.0 95.048599 7977.0 98.036461 10207.0 104.293091 9457.0 106.028603 890472.0 107.048897 280124.0 108.056702 36142.0 109.028389 98661.0 109.064774 64751.0 111.007599 20188.0 111.031357 34194.0 111.042809 8189.0 121.028397 8075.0 122.035698 65485.0 123.043762 11683.0 124.051743 3278991.0 125.059464 9956.0 126.031281 59602.0 133.027725 20021.0 137.023422 10869.0 137.058609 9709.0 139.075119 2048408.0 141.05394 17790.0 151.038666 779824.0 154.065063 20400.0 155.070374 108146.0 165.054398 18919700.0 170.059586 10884.0 182.060074 131531.0 184.074936 19804.0 186.053909 18349.0 197.070847 254249.0 197.089645 15821.0 198.053726 13488.0 198.077377 20363.0 200.068741 14380.0 225.065475 1590494.0 240.101456 46679.0 284.091492 63792.0 319.105438 51706.0 335.136688 16256.0 345.124786 13607.0 347.10083 240060.0 348.1091 311481.0 348.151978 10917.0 361.297943 12107.0 361.348785 18379.0 362.125549 15691.0 363.133087 47943244.0 364.926727 33451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105417 PEPMASS=361.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[3-(4-pyridylcarbonyl)phenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)c3ccncc3)c2)cc1OC INCHI=InChI=1S/C21H18N2O4/c1-26-18-7-6-16(13-19(18)27-2)21(25)23-17-5-3-4-15(12-17)20(24)14-8-10-22-11-9-14/h3-13H,1-2H3,(H,23,25) INCHIAUX=OLRKOGBBUXFCJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105417 SCANS=2983 54.498959 2175.0 94.444069 2363.0 101.5858 2357.0 104.302979 2439.0 136.233276 3786.0 208.466995 9122.0 303.230347 4973.0 315.076782 3809.0 316.984497 3661.0 317.094421 8857.0 325.065552 2584.0 330.064911 4872.0 331.072357 70608.0 345.0867 41568.0 346.095825 20033.0 360.982544 24524.0 361.119507 358572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105418 PEPMASS=385.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[3-(4-pyridylcarbonyl)phenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)c3ccncc3)c2)cc1OC INCHI=InChI=1S/C21H18N2O4/c1-26-18-7-6-16(13-19(18)27-2)21(25)23-17-5-3-4-15(12-17)20(24)14-8-10-22-11-9-14/h3-13H,1-2H3,(H,23,25) INCHIAUX=OLRKOGBBUXFCJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105418 SCANS=2984 58.537079 2088.0 73.942749 2562.0 73.959793 2501.0 118.663757 2761.0 126.459106 2887.0 138.855621 2635.0 150.096603 2532.0 162.572571 2506.0 205.408478 2737.0 246.451385 2530.0 267.170013 2849.0 380.802399 2852.0 385.115326 1161968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105419 PEPMASS=397.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[3-(4-pyridylcarbonyl)phenyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)c3ccncc3)c2)cc1OC INCHI=InChI=1S/C21H18N2O4/c1-26-18-7-6-16(13-19(18)27-2)21(25)23-17-5-3-4-15(12-17)20(24)14-8-10-22-11-9-14/h3-13H,1-2H3,(H,23,25) INCHIAUX=OLRKOGBBUXFCJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105419 SCANS=2985 64.140297 2388.0 90.933777 3659.0 92.396141 2321.0 104.312027 2872.0 134.150543 2423.0 138.657669 2524.0 182.710526 2648.0 189.205597 3045.0 192.92926 4905.0 315.075439 2998.0 316.880035 2346.0 328.903229 3257.0 331.072113 41770.0 345.087769 34682.0 346.096191 28519.0 361.119232 461023.0 396.989807 2452.0 397.096008 14893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105420 PEPMASS=371.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-3-(6,7-dimethoxy(2H-benzo[d]1,3-dio xolen-5-yl))prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C=CC(=O)c2ccc3c(c2)OCCO3)cc2c(c1OC)OCO2 INCHI=InChI=1S/C20H18O7/c1-22-18-13(10-17-19(20(18)23-2)27-11-26-17)3-5-14(21)12-4-6-15-16(9-12)25-8-7-24-15/h3-6,9-10H,7-8,11H2,1-2H3/b5-3+ INCHIAUX=BXCOEHUKHMWWQW-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105420 SCANS=2986 53.54771 3896.0 55.018509 7016.0 60.224819 4480.0 77.370682 4262.0 90.270721 4113.0 98.412781 4011.0 99.390007 3964.0 107.012787 7561.0 113.023293 16683.0 115.038261 4337.0 116.110123 4118.0 121.064613 8480.0 128.998428 4245.0 147.043945 4714.0 149.059753 3750289.0 153.054108 10475.0 154.019028 7499.0 158.438202 4679.0 161.059525 94755.0 162.06749 5001.0 163.03894 5025707.0 168.041428 10483.0 172.028244 38106.0 177.05484 22501.0 181.034241 29425.0 181.049438 28737.0 182.728714 4155.0 183.065704 9284.0 189.05455 3671314.0 191.069763 37446.0 192.041122 29959.0 193.049072 5566.0 205.049591 23521.0 207.065002 6640.0 209.044357 891646.0 211.076874 5068.0 220.036453 585678.0 235.059906 1206181.0 239.069702 46019.0 253.086014 6158.0 267.064514 58193.0 268.072174 5928.0 268.264923 7753.0 269.082001 34650.0 271.096283 43840.0 283.06073 5398.0 285.110657 6304.0 287.547729 6617.0 288.053711 1345987.0 288.55542 247896.0 297.058716 539685.0 297.560181 112449.0 299.089417 17521.0 306.064484 64242.0 306.565948 18025.0 308.567078 95597.0 309.059418 139144.0 309.561005 22959.0 311.087097 4872.0 313.068329 10564.0 317.572205 5510.0 318.064178 502225.0 318.565552 126292.0 325.03656 8506.0 327.069061 154283.0 327.570496 33218.0 328.093658 4968.0 329.101379 5832792.0 329.57251 107030.0 330.07431 22045.0 336.075012 40408.0 336.576385 9521.0 338.076904 33759.0 338.578949 24281.0 339.085083 66278.0 341.102539 7825.0 343.049683 8215.0 343.116119 7223.0 347.960175 5430.0 348.07428 127551.0 348.575439 22847.0 350.578522 10035.0 356.088348 36902.0 357.079895 70630.0 357.581879 16419.0 359.5849 30446.0 360.086853 8981.0 371.111877 8275424.0 607.29364 5120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105421 PEPMASS=393.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-3-(6,7-dimethoxy(2H-benzo[d]1,3-dio xolen-5-yl))prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C=CC(=O)c2ccc3c(c2)OCCO3)cc2c(c1OC)OCO2 INCHI=InChI=1S/C20H18O7/c1-22-18-13(10-17-19(20(18)23-2)27-11-26-17)3-5-14(21)12-4-6-15-16(9-12)25-8-7-24-15/h3-6,9-10H,7-8,11H2,1-2H3/b5-3+ INCHIAUX=BXCOEHUKHMWWQW-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105421 SCANS=2987 52.01133 3974.0 88.000023 3654.0 90.633247 4137.0 104.215652 3789.0 105.713669 4188.0 118.641457 5530.0 209.527222 6956.0 215.031204 24650.0 220.608582 4094.0 283.059265 9277.0 314.056824 8950.0 316.032959 23813.0 324.062714 103201.0 329.082367 76487.0 330.08728 7211.0 331.057037 222280.0 333.036743 5563.0 339.085907 3801288.0 346.044769 44601.0 347.051758 31961.0 348.059448 103632.0 349.065155 6893.0 361.067749 359719.0 363.083374 1066775.0 378.069183 29564.0 379.078339 1190175.0 381.089294 5775.0 393.093964 9899994.0 397.086517 6505.0 411.10495 49258.0 415.509888 4720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105422 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105422 SCANS=2988 82.386917 3867.0 92.365051 4376.0 95.891586 3948.0 104.272621 3506.0 105.033508 111964.0 107.049103 6136.0 121.028442 347652.0 128.061783 4621.0 131.048676 6575.0 133.028458 220916.0 143.085648 5142.0 151.038681 32927.0 153.070435 43177.0 165.069931 27120.0 171.07991 39661.0 181.064514 86755.0 183.07988 4114.0 199.0755 115959.0 209.059418 93536.0 226.062668 9189.0 227.069656 47742.0 237.054718 45434.0 254.016373 17015.0 254.055649 21435.0 255.064987 22085174.0 256.120667 14888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105423 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105423 SCANS=2989 66.74086 2575.0 92.376091 3277.0 114.643768 2333.0 123.045197 9045.0 133.029633 19364.0 162.308762 2229.0 181.065582 3932.0 196.04892 12955.0 197.060791 322080.0 208.053619 4342.0 209.061249 33949.0 216.923828 5633.0 224.044418 12984.0 225.055817 303126.0 234.933945 4477.0 244.260605 2391.0 253.050644 542126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105424 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105424 SCANS=2990 61.033829 4395.0 63.760429 20276.0 63.770741 22336.0 68.997429 57146.0 69.27253 4288.0 72.459877 4665.0 77.824959 3824.0 82.378967 5129.0 92.356468 4981.0 95.012833 4657.0 111.043701 5726.0 119.040077 7237.0 119.049042 124289.0 121.028442 22751.0 137.023071 302155.0 145.028275 132515.0 155.033966 61707.0 163.038391 21367.0 168.746353 5036.0 169.064636 20657.0 171.079102 6585.0 181.062302 5385.0 187.075241 27358.0 195.001404 5698.0 199.074844 19212.0 213.052048 5698.0 227.06897 37024.0 238.061996 28129.0 254.016815 42604.0 254.055511 32811.0 255.064636 40705264.0 256.11908 45006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105425 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105425 SCANS=2991 53.271679 2338.0 54.275059 2722.0 76.252724 2850.0 82.390869 3537.0 91.01899 33859.0 92.366257 3931.0 104.277687 3553.0 116.928482 5369.0 117.034668 420443.0 133.029617 97169.0 135.008911 278172.0 136.204056 2698.0 153.019424 74291.0 178.751938 3331.0 185.061172 5626.0 193.050522 11862.0 197.061111 3872.0 209.060928 16485.0 216.922165 3461.0 224.04715 4698.0 225.054779 11157.0 234.932022 3717.0 253.050934 5376966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105426 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105426 SCANS=2992 56.492512 2108.0 92.328323 2670.0 104.262413 2118.0 108.724457 2106.0 253.878601 3523.0 277.046722 770274.0 277.140137 43553.0 294.920715 2942.0 294.954651 2616.0 295.057831 26465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105427 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105427 SCANS=2993 56.455311 2381.0 84.197884 2748.0 92.36261 2840.0 117.035103 3223.0 166.179199 3154.0 190.712448 2487.0 253.050751 199060.0 371.836456 3634.0 421.81012 4577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105428 PEPMASS=201.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCCc2c1[nH]c1cc(O)ccc21 INCHI=InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 INCHIAUX=RHVPEFQDYMMNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105428 SCANS=2994 60.537231 2938.0 68.046028 4975.0 68.049873 83487.0 69.791252 2956.0 73.951363 3701.0 82.395767 4797.0 84.206413 2700.0 86.89682 2742.0 104.279556 3261.0 137.96431 3832.0 153.958176 6112.0 155.974609 31313.0 156.981812 5490.0 158.05954 23071.0 160.075653 435265.0 174.090988 4356.0 176.978943 4770.0 177.95607 28994.0 177.980072 5633.0 184.075455 112738.0 185.071793 3961.0 186.078873 36686.0 200.365768 5475.0 201.102158 11822869.0 201.840408 3926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105429 PEPMASS=201.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCCc2c1[nH]c1cc(O)ccc21 INCHI=InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 INCHIAUX=RHVPEFQDYMMNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105429 SCANS=2995 53.153519 2997.0 53.744961 3757.0 54.16592 2814.0 66.664726 3050.0 68.049767 86717.0 70.584846 3070.0 73.950706 3207.0 92.374168 3659.0 114.053833 3690.0 125.231773 3457.0 150.796661 3573.0 153.958145 14400.0 155.974014 24851.0 158.059387 29154.0 160.075439 480672.0 177.955246 28044.0 177.980026 20134.0 184.07547 120161.0 186.078827 36909.0 200.367111 22093.0 201.101929 13211795.0 201.840958 22339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105430 PEPMASS=199.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCCc2c1[nH]c1cc(O)ccc21 INCHI=InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 INCHIAUX=RHVPEFQDYMMNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105430 SCANS=2996 60.250671 2306.0 63.559059 2270.0 65.83709 2023.0 84.560532 2301.0 92.3993 3035.0 97.720177 2071.0 104.311783 2399.0 131.071289 2318.0 132.045532 14378.0 157.039841 2699.0 157.053421 3837.0 158.061417 40825.0 172.076874 14004.0 178.355057 2219.0 184.064651 23309.0 185.441025 2423.0 198.076614 10239.0 199.087662 665764.0 211.249176 3451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105431 PEPMASS=199.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCCc2c1[nH]c1cc(O)ccc21 INCHI=InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 INCHIAUX=RHVPEFQDYMMNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105431 SCANS=2997 59.302929 2012.0 73.958191 3126.0 80.359306 2496.0 92.380913 2236.0 94.424843 2036.0 101.434486 2467.0 101.666183 2096.0 104.293663 2574.0 118.436089 1917.0 118.660789 2856.0 121.321548 1944.0 131.071381 13592.0 158.061417 16643.0 172.076263 2075.0 184.064377 8607.0 185.392838 2031.0 198.077255 2797.0 199.087662 383788.0 338.580292 2130.0 386.220642 2286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105432 PEPMASS=380.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-nitro-12-oxa-8,17-diazaheptacyclo[15.5.2.0<1,18>.0<2,7>.0<8,22>.0<11,21>.0<1 5,20>]tetracosa-2(7),3,5,14-tetraen-9-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC2OCC=C3CN4CCC56c7cc([N+](=O)[O-])ccc7N1C5C2C3CC46 INCHI=InChI=1S/C21H21N3O4/c25-18-9-16-19-13-8-17-21(4-5-22(17)10-11(13)3-6-28-16)14-7-12(24(26)27)1-2-15(14)23(18)20(19)21/h1-3,7,13,16-17,19-20H,4-6,8-10H2 INCHIAUX=PUIXISQSCVEHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105432 SCANS=2998 56.0499 5987.0 68.566963 3678.0 71.049301 3585.0 73.964378 4017.0 76.512321 3755.0 81.070107 5265.0 92.392029 3780.0 93.070137 4810.0 94.9571 3517.0 104.300194 3445.0 108.080711 4110.0 121.065201 4643.0 121.648628 4015.0 124.075523 4911.0 140.029739 3541.0 155.798813 4405.0 162.423859 3327.0 183.067642 13562.0 189.066605 7030.0 221.083374 15889.0 229.060226 41257.0 235.245575 4329.0 241.061218 4263.0 243.075546 8386.0 248.079269 3958.0 255.076492 6463.0 261.116058 5141.0 265.060486 14837.0 267.076141 17911.0 279.074493 7497.0 281.126892 4151.0 293.091003 8308.0 307.109314 5178.0 309.088409 33832.0 311.102844 7252.0 319.111572 6129.0 334.168732 19186.0 352.129089 20492.0 366.158752 23070.0 378.257202 15597.0 380.16037 15440624.0 382.079468 17614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105433 PEPMASS=297.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CK 666 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1F INCHI=InChI=1S/C18H17FN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=UXRKUKRXVWJFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105433 SCANS=2999 50.049271 4128.0 71.683144 3581.0 80.791237 3446.0 84.960587 5482.0 104.281189 4703.0 115.055023 7156.0 117.070084 18262.0 123.024147 109121.0 123.03418 5930.0 124.027733 6087.0 130.029556 3937.0 130.065552 18995.0 131.085831 13177.0 132.080933 22268.0 140.050949 27546.0 143.073044 159870.0 144.081436 5845.0 149.059433 5883.0 157.088196 38556.0 157.578278 6176.0 158.096573 14861196.0 158.617859 7301.0 166.066284 265692.0 186.922592 5799.0 193.188354 4222.0 208.249939 18125.0 214.919296 4229.0 232.929184 40192.0 233.070511 8065.0 234.07991 5768.0 250.939819 25561.0 262.104279 4497.0 269.047455 135296.0 273.954468 5307.0 280.112366 37738.0 297.139618 1557307.0 299.063324 6193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105434 PEPMASS=319.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CK 666 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1F INCHI=InChI=1S/C18H17FN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=UXRKUKRXVWJFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105434 SCANS=3000 59.308842 2424.0 73.496422 2915.0 120.694107 2857.0 138.752472 3020.0 146.622452 2973.0 319.121521 7276761.0 320.600342 5567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105435 PEPMASS=196.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-methylcarboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C10H13NO3/c1-11-10(12)7-4-5-8(13-2)9(6-7)14-3/h4-6H,1-3H3,(H,11,12) INCHIAUX=GFQRPXMWTUUBTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105435 SCANS=3001 56.480709 3614.0 56.484241 3683.0 58.029228 1509966.0 66.742821 4165.0 72.937447 4933.0 79.054428 36864.0 81.033829 4676.0 83.929901 27015.0 84.937973 5714.0 92.025864 4576.0 95.049156 7708.0 102.948303 7327.0 107.049103 415818.0 108.056679 20130.0 109.028351 29289.0 109.06469 13065.0 113.963463 69356.0 118.943459 26327.0 119.950844 20445.0 122.036011 6087.0 123.04361 24312.0 124.051857 4613457.0 124.410004 3946.0 125.059959 25667.0 125.963783 47410.0 131.95076 22420.0 131.974701 28767.0 138.651779 4712.0 139.075256 7544850.0 139.50145 5071.0 140.95105 17993.0 142.967499 4843.0 143.974808 13674.0 149.961868 26606.0 154.966537 15504.0 155.069672 5040.0 155.975082 4841.0 157.086365 8210.0 165.054535 1711822.0 167.971497 4916.0 172.976883 60884.0 190.988098 7083.0 195.387711 4314.0 196.096695 4504409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105436 PEPMASS=218.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-methylcarboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C10H13NO3/c1-11-10(12)7-4-5-8(13-2)9(6-7)14-3/h4-6H,1-3H3,(H,11,12) INCHIAUX=GFQRPXMWTUUBTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105436 SCANS=3002 66.746208 2111.0 73.956787 2413.0 76.104683 2024.0 82.862518 2211.0 104.288757 2639.0 119.999611 1812.0 124.899094 2005.0 125.915009 2069.0 153.936325 3395.0 212.457367 2373.0 218.07869 110072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105437 PEPMASS=475.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-[4 -(methylethyl)phenyl]prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc1 INCHI=InChI=1S/C31H42N2O2/c1-5-32(6-2)27-17-15-26(16-18-27)30-28-9-7-8-20-31(28,35)21-22-33(30)29(34)19-12-24-10-13-25(14-11-24)23(3)4/h10-19,23,28,30,35H,5-9,20-22H2,1-4H3/b19-12+ INCHIAUX=VUKJILLDBZDVEJ-XDHOZWIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105437 SCANS=3003 55.642632 14839.0 58.100281 13759.0 67.054733 23859.0 70.237129 14199.0 73.963387 17126.0 109.101128 96080.0 118.215607 16264.0 121.088417 39058.0 122.096024 17641.0 125.096153 82512.0 131.049088 3739517.0 134.096359 293351.0 136.111877 257990.0 136.411758 15802.0 145.101532 61330.0 146.083832 25387.0 146.096771 17297.0 146.109955 27800.0 147.091782 121344.0 148.075714 330755.0 148.098999 18524.0 148.111755 19635.0 149.106949 26269.0 150.091232 32270.0 154.122482 1662825.0 160.111954 113129.0 161.083572 173807.0 161.107071 122315.0 162.089981 19412.0 162.114716 65882.0 162.127792 101638.0 173.095856 3867158.0 174.114822 83490.0 175.12262 448918.0 187.121063 16334.0 188.094757 22370.0 188.13031 38396.0 201.102768 40365.0 204.126205 21868.0 208.367752 39078.0 211.134918 30111.0 214.14534 30459.0 217.133148 98356.0 225.102081 20902.0 227.155243 95915.0 228.174667 34085.0 229.131058 21886.0 239.167725 146853.0 240.127151 39210.0 240.174606 96660.0 250.158554 106637.0 251.16658 29112.0 253.133316 97207.0 253.169113 29450.0 254.177155 187217.0 255.185226 766827.0 256.132324 168924.0 256.192902 496008.0 257.175049 67617.0 257.201294 163453.0 258.184143 25890.0 264.141235 19205.0 265.182098 2440294.0 266.188202 30002.0 267.183228 24105.0 271.180145 1459173.0 272.187561 830785.0 273.195587 3232992.0 278.156616 26715.0 278.189362 20742.0 281.163971 82224.0 282.171844 306841.0 285.198029 17941.0 285.233093 82301.0 286.21463 38256.0 289.133759 172418.0 292.168396 24798.0 293.17511 40547.0 294.187836 22311.0 294.221161 24243.0 295.17984 78176.0 296.199951 89878.0 299.174652 174567.0 300.180817 219223.0 304.129395 18543.0 304.166138 159162.0 305.200653 76426.0 307.193634 324504.0 308.197998 56133.0 311.21225 26561.0 313.189331 271676.0 319.17807 131207.0 320.18573 204121.0 321.195221 530688.0 321.236633 36877.0 322.181671 60171.0 325.203979 237171.0 326.212036 35854.0 331.18103 94356.0 332.187439 445991.0 333.195343 1953705.0 334.206451 63382.0 347.211029 2371706.0 400.285492 22710.0 403.238678 77053.0 427.272217 288458.0 428.283234 241625.0 429.288879 3143526.0 431.270325 82027.0 445.281921 289592.0 446.290405 486699.0 457.32547 37026.0 460.303253 25624.0 475.331329 79027400.0 478.04953 22828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105438 PEPMASS=238.17 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-[4 -(methylethyl)phenyl]prop-2-en-1-one CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc1 INCHI=InChI=1S/C31H42N2O2/c1-5-32(6-2)27-17-15-26(16-18-27)30-28-9-7-8-20-31(28,35)21-22-33(30)29(34)19-12-24-10-13-25(14-11-24)23(3)4/h10-19,23,28,30,35H,5-9,20-22H2,1-4H3/b19-12+ INCHIAUX=VUKJILLDBZDVEJ-XDHOZWIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105438 SCANS=3004 61.21505 2151.0 68.811813 1931.0 69.178711 2077.0 88.714088 1866.0 131.038086 3849.0 131.049072 81701.0 132.051666 2558.0 147.387848 2138.0 150.984802 2179.0 173.096039 80979.0 208.141022 3189.0 212.275604 2413.0 229.164154 43756.0 229.230103 2137.0 229.664963 9067.0 256.203766 13659.0 285.231995 102857.0 286.234558 9077.0 415.273773 3302.0 451.93631 2126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105439 PEPMASS=483.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,1 0>.0<15,20>]docos-11-ene-8-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C31H46O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22,24H,9-16,18H2,1-8H3 INCHIAUX=LHVOTBCQBLBMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105439 SCANS=3005 50.515079 24943.0 55.054729 115094.0 57.070339 36957.0 59.04953 94565.0 60.795639 21792.0 67.054649 218066.0 69.033821 208394.0 69.070129 139800.0 71.0494 50232.0 79.054428 115233.0 81.064972 27405.0 81.07016 809262.0 82.402222 26109.0 83.044853 27803.0 83.049469 566111.0 83.085861 170352.0 85.064796 116936.0 91.054497 51844.0 93.07 502904.0 94.208237 25493.0 95.049408 255376.0 95.085648 2477313.0 97.064667 160930.0 97.101097 132518.0 99.080269 107291.0 99.416313 24853.0 105.070007 472164.0 107.048859 49530.0 107.085541 1124640.0 109.064728 274925.0 109.101212 967410.0 111.080421 295652.0 119.085518 1574146.0 121.064987 191620.0 121.101181 2303269.0 121.6549 24091.0 123.08046 428182.0 123.116692 576697.0 125.096268 184194.0 131.085281 167680.0 133.10112 1290708.0 135.080597 335824.0 135.116776 1452700.0 137.095978 312258.0 137.132446 99391.0 139.111496 181422.0 143.085312 42577.0 145.101074 604632.0 147.080353 42335.0 147.103897 45773.0 147.116913 1170417.0 149.0961 2221223.0 149.132492 657196.0 151.111465 271480.0 151.147995 102459.0 155.106476 109485.0 155.609482 31462.0 157.100906 285888.0 157.973694 27606.0 159.116867 542383.0 161.09668 289482.0 161.132492 918876.0 163.111877 621432.0 163.147873 632214.0 165.126999 301444.0 165.162903 39166.0 169.100723 58115.0 171.116791 382215.0 173.095993 130613.0 173.132431 1216911.0 175.111923 336158.0 175.148071 2077389.0 177.127502 955027.0 177.163544 870777.0 179.142929 100640.0 181.122208 58558.0 183.117493 57121.0 185.132294 246007.0 187.110977 39850.0 187.14801 1240344.0 189.127411 315079.0 189.16362 5041972.0 191.143082 481086.0 193.122665 56398.0 193.159134 267556.0 195.136612 35868.0 197.132233 217849.0 199.147812 866085.0 201.127533 107361.0 201.163193 302803.0 203.143448 243034.0 203.178772 44133.0 205.158493 1539237.0 207.174545 734808.0 211.149612 177517.0 213.163651 334965.0 215.142975 957101.0 215.177643 173397.0 217.15863 2158581.0 217.195862 58252.0 219.137238 279928.0 219.17598 40322.0 224.010361 30504.0 225.163788 58172.0 227.141754 50462.0 227.179367 377975.0 229.157944 223230.0 229.195465 152057.0 231.175674 207691.0 233.153503 1616455.0 233.181503 50151.0 235.169342 196863.0 239.179123 110201.0 241.157776 52397.0 241.194977 124838.0 243.175308 171984.0 243.210037 170574.0 245.153931 122874.0 245.189606 375733.0 247.169113 43944.0 249.184814 754060.0 253.194687 504961.0 254.199036 28660.0 255.173828 47306.0 255.210159 148982.0 257.189117 233486.0 259.168365 104676.0 259.206055 60353.0 261.184998 148248.0 265.195068 45961.0 267.158051 38406.0 267.210754 133885.0 269.18924 47290.0 271.205505 972428.0 273.184021 96767.0 273.218781 41983.0 275.16333 185647.0 275.199738 193485.0 277.179108 285182.0 281.190277 38126.0 283.205627 239103.0 285.186035 36363.0 285.22226 119127.0 287.200562 181855.0 291.192932 89486.0 293.225739 26831.0 297.220612 113243.0 299.199341 137238.0 301.21579 433599.0 305.211731 172720.0 311.236481 99089.0 313.215149 163719.0 315.233734 110929.0 317.213043 32951.0 323.232666 36170.0 325.252472 51285.0 327.231689 57572.0 331.226501 1399224.0 343.225922 40479.0 345.242615 44497.0 349.250427 40540.0 357.244354 49770.0 365.281433 30299.0 371.257416 168095.0 379.263763 31240.0 387.305054 161665.0 405.314545 861349.0 423.325439 2673382.0 425.300995 45546.0 447.326019 54509.0 465.335754 1250645.0 468.32135 34493.0 483.346619 99840256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105440 PEPMASS=965.687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,1 0>.0<15,20>]docos-11-ene-8-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C31H46O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22,24H,9-16,18H2,1-8H3 INCHIAUX=LHVOTBCQBLBMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105440 SCANS=3006 73.957443 6695.0 79.054169 5143.0 81.070061 60291.0 83.048927 9069.0 92.379761 5167.0 93.069473 11013.0 95.085732 79940.0 97.100731 7396.0 105.069397 7688.0 107.085617 56079.0 109.064308 7758.0 109.101318 44664.0 111.079781 8236.0 119.085327 66450.0 121.064331 7477.0 121.101196 147656.0 123.079857 11095.0 123.116074 12048.0 133.078552 6359.0 133.10083 49588.0 135.079712 22707.0 135.116882 83235.0 137.095703 12508.0 145.100067 25925.0 147.117157 55323.0 149.095871 65294.0 149.131546 35517.0 151.111038 8296.0 159.116501 17837.0 161.095139 8358.0 161.132172 41390.0 163.111191 29472.0 163.147766 44111.0 164.58609 7046.0 165.126205 24771.0 167.179993 5302.0 171.115356 7434.0 173.132401 58423.0 175.147964 136595.0 177.127243 48984.0 177.163681 261831.0 181.122223 7456.0 185.131165 7529.0 187.147583 58434.0 189.126358 20650.0 189.145157 9762.0 189.163589 234508.0 191.141922 26869.0 193.157974 21823.0 199.146561 34389.0 201.163086 9823.0 203.14151 12287.0 205.158234 81716.0 207.17424 44740.0 211.062317 9732.0 213.16217 10011.0 215.142899 38521.0 217.158401 113895.0 219.137161 84243.0 227.179123 25458.0 229.15799 20589.0 231.174759 7243.0 233.153458 109687.0 235.166428 6048.0 245.18895 22136.0 249.151138 6027.0 249.184113 35265.0 253.193558 12126.0 257.189941 12096.0 259.169189 10634.0 261.183746 10470.0 269.191223 20410.0 271.204803 32488.0 275.167175 8251.0 275.200012 12753.0 277.180023 23916.0 283.205597 9883.0 287.199585 29848.0 297.220734 46657.0 299.200165 22565.0 301.215942 35881.0 305.211487 25721.0 311.235107 22861.0 315.231445 10916.0 325.253448 25449.0 327.229492 8914.0 331.226562 85323.0 405.314453 95927.0 423.325562 531283.0 465.336456 38121.0 480.600616 12081.0 481.332428 36277.0 482.336609 50500.0 483.346649 10751811.0 484.351746 11010.0 486.113647 18579.0 524.374023 130181.0 631.061707 6508.0 965.686096 861193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105441 PEPMASS=221.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC688795 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C12H12O4/c1-7-4-11(13)16-10-6-8(14-2)5-9(15-3)12(7)10/h4-6H,1-3H3 INCHIAUX=WFSKVHPOKPQJSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105441 SCANS=3007 90.976723 68910.0 91.05452 32249.0 95.048973 4706.0 101.949799 17293.0 103.054047 3732.0 105.069748 17105.0 107.048851 5064.0 109.06498 4093.0 115.053833 24814.0 117.069687 33989.0 118.640839 4128.0 119.048668 7321.0 119.086273 4950.0 119.960999 3090.0 121.064903 54564.0 123.081253 4487.0 124.050949 4247.0 125.059593 4478.0 133.064804 72623.0 134.072311 18456.0 135.080383 18202.0 136.190262 4073.0 137.059662 162258.0 137.09584 4675.0 145.065125 15441.0 146.072464 50883.0 147.044495 12056.0 147.080032 32904.0 150.066635 7218.0 151.075043 43550.0 153.054443 18182.0 156.116562 3897.0 156.974411 7335.0 161.002518 8274.0 161.059128 42902.0 162.06723 81623.0 163.038422 13983.0 165.055695 5198.0 165.090988 198714.0 174.984772 87161.0 175.075714 13729.0 177.054062 34231.0 177.090927 201680.0 178.062195 209958.0 179.07016 102799.0 179.948395 4804.0 179.991302 5062.0 193.08548 107000.0 197.957504 5448.0 197.974213 49823.0 198.000626 89175.0 205.049637 7672.0 206.057129 717927.0 215.985657 5255.0 220.232666 22031.0 221.080597 14973490.0 221.933487 24791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105442 PEPMASS=243.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC688795 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C12H12O4/c1-7-4-11(13)16-10-6-8(14-2)5-9(15-3)12(7)10/h4-6H,1-3H3 INCHIAUX=WFSKVHPOKPQJSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105442 SCANS=3008 65.876511 1976.0 69.689484 2152.0 73.940002 2210.0 74.92234 2184.0 84.959892 25232.0 104.264702 2308.0 121.446564 2145.0 162.972961 12497.0 164.968781 12227.0 180.984955 21379.0 182.979492 24002.0 192.931976 2090.0 200.988968 2365.0 243.062424 1059952.0 243.287064 8118.0 261.073547 29609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105443 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105443 SCANS=3009 69.033882 3906942.0 70.966927 357722.0 81.070038 545886.0 83.049278 4507958.0 93.0336 445951.0 93.06987 1747848.0 95.049171 458204.0 97.028633 2956796.0 104.291763 633140.0 105.069946 784922.0 107.08564 1683689.0 109.028549 5981248.0 109.064842 3173220.0 109.101196 640911.0 111.044052 1649049.0 117.684891 356305.0 119.08593 2449133.0 119.427162 317861.0 121.02845 1631593.0 121.064857 4125206.0 121.101143 1558311.0 131.085678 1741800.0 133.101166 1547590.0 135.080444 5959558.0 137.059738 2812416.0 137.096237 1389758.0 139.039978 512406.0 143.085846 447905.0 144.09256 406780.0 145.06456 699157.0 145.101578 1833121.0 147.080627 646730.0 149.095932 6914422.0 150.103683 1970624.0 151.111679 1548064.0 153.091064 717513.0 155.085876 596827.0 157.101028 1358957.0 158.109039 742586.0 159.080276 2257843.0 159.116928 6666522.0 161.095871 656853.0 163.075424 8975206.0 163.111969 574235.0 165.090988 687721.0 170.109131 1616162.0 172.088776 2136087.0 173.096298 7524946.0 173.132538 14309571.0 183.116608 2165376.0 185.132065 1372918.0 186.103912 4278908.0 187.111862 38879728.0 189.09169 691428.0 191.050568 485761.0 191.070297 12752565.0 193.101654 378108.0 196.087646 690112.0 201.127457 32132686.0 205.122345 5406371.0 211.111847 5455968.0 214.098679 507628.0 219.13678 2900216.0 229.122406 40034568.0 247.132858 45257472.0 266.977661 381203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105444 PEPMASS=263.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105444 SCANS=3010 52.264141 224382.0 52.54694 283294.0 54.15258 278181.0 57.034271 280558.0 71.013603 1499516.0 82.405571 305198.0 83.049782 612135.0 88.747963 268459.0 92.386093 269251.0 97.029251 2156593.0 97.06575 445905.0 100.986473 255345.0 104.295853 324391.0 104.9105 268646.0 105.071129 436428.0 107.050369 575741.0 108.057877 1534463.0 109.029251 2132369.0 109.066071 518166.0 111.045158 4413667.0 111.081596 427646.0 113.06105 3118146.0 117.81543 241825.0 119.08609 453722.0 121.066002 634157.0 123.081627 1826112.0 124.053673 382210.0 125.060913 2812432.0 135.08136 323985.0 136.052963 3654800.0 137.060852 529680.0 138.06871 2321744.0 139.076508 10464976.0 148.052811 1209502.0 149.061081 599228.0 151.076355 22126258.0 152.047943 2492082.0 152.084229 19980352.0 153.092133 4544528.0 159.118195 545803.0 161.09671 2027502.0 163.076111 3832670.0 167.071579 536292.0 170.058258 414385.0 188.0849 407833.0 201.128387 12126791.0 203.109268 2153815.0 204.115494 20810842.0 219.139069 37093364.0 245.118561 394960.0 263.129089 15743393.0 263.161377 514902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105445 PEPMASS=287.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105445 SCANS=3011 53.046349 92853.0 67.367073 87153.0 71.005157 93140.0 137.34993 91148.0 210.017334 92382.0 210.735565 209279.0 267.005188 106533.0 287.125366 57809060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105446 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105446 SCANS=3012 52.0359 73183.0 59.72776 59683.0 68.699913 61833.0 69.033989 125558.0 69.799553 64677.0 72.467072 67061.0 83.049423 996204.0 84.972702 79066.0 88.438629 64404.0 92.388031 68283.0 93.069908 111187.0 95.049103 169150.0 102.592987 60298.0 104.299637 81749.0 107.085487 360204.0 109.064751 296952.0 109.102074 86728.0 111.0439 540506.0 111.080673 224100.0 113.059807 924689.0 115.151947 66813.0 119.085472 383417.0 121.064613 645450.0 121.101463 82197.0 123.080338 92716.0 133.100647 95975.0 135.080566 1135232.0 135.116776 112507.0 137.096313 122174.0 139.075806 86557.0 145.064484 284077.0 145.101959 112325.0 147.080093 101972.0 149.060043 258837.0 149.096359 335694.0 151.07547 307939.0 153.09111 844089.0 159.081207 92865.0 159.116379 353409.0 161.096024 380571.0 163.075409 2192431.0 163.111206 142523.0 165.091812 317667.0 170.108429 96541.0 173.095627 164573.0 173.132477 672816.0 177.127228 160556.0 181.086182 640752.0 185.131897 74982.0 186.103958 106654.0 187.112213 1265242.0 189.090317 72776.0 191.070404 846656.0 201.127441 1593462.0 203.141556 87812.0 205.122498 1070314.0 207.098557 79044.0 209.080933 1734541.0 211.111633 135453.0 219.137711 1177119.0 229.12233 2281126.0 247.132828 5462541.0 265.143433 4709825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105447 PEPMASS=527.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105447 SCANS=3013 57.034328 17148.0 59.013199 24936.0 61.16082 15674.0 61.745319 17784.0 71.013542 125181.0 82.40609 18927.0 83.050217 16925.0 95.050079 20538.0 95.770027 15194.0 97.029587 137531.0 105.070793 23383.0 107.050468 38258.0 108.058144 145530.0 109.029541 92544.0 111.045448 180582.0 111.081673 26627.0 113.060951 193693.0 121.065773 17698.0 123.045189 18861.0 123.081657 108276.0 124.05304 18492.0 125.061409 133745.0 135.082764 16689.0 136.053314 186709.0 137.060638 24452.0 138.06868 108097.0 139.076584 710013.0 139.341354 16724.0 148.052292 19591.0 149.061111 40048.0 151.07666 1548173.0 152.048279 176354.0 152.084503 955697.0 153.092178 337113.0 159.117966 25546.0 161.097351 81358.0 163.077148 108511.0 167.071274 103724.0 186.106155 21613.0 201.128632 483538.0 203.107025 20272.0 204.116028 706283.0 219.13945 1645771.0 263.129333 8521168.0 451.149811 21649.0 524.066772 19809.0 527.265686 267892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105448 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-4,8-dimethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c(C)c(O)ccc12 INCHI=InChI=1S/C11H10O3/c1-6-5-10(13)14-11-7(2)9(12)4-3-8(6)11/h3-5,12H,1-2H3 INCHIAUX=MVMMGVPSTRNMSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105448 SCANS=3014 55.018181 4163.0 69.033882 14783.0 70.956734 3039.0 72.937408 15733.0 74.096863 3147.0 79.054451 5331.0 82.408852 3650.0 83.012978 15958.0 91.054283 158628.0 103.053726 4625.0 104.297867 3290.0 105.069702 14685.0 105.962822 16930.0 107.04892 60218.0 107.085121 18387.0 113.963692 57108.0 115.054497 7034.0 117.069794 66083.0 119.048347 3994.0 119.08551 190967.0 128.061615 14076.0 128.950668 3714.0 129.069946 39816.0 130.965515 5346.0 131.049469 3761.0 131.97377 17728.0 132.056915 186066.0 135.080307 219079.0 136.462555 22375.0 141.958267 14864.0 143.183609 3492.0 145.064957 35424.0 145.467453 30671.0 147.080353 200429.0 148.051849 5302.0 148.977386 3885.0 149.955673 35252.0 156.975525 5868.0 158.961411 15825.0 159.968567 6251.0 163.074936 52207.0 163.122818 17602.0 176.046753 5127.0 190.390228 6730.0 191.070038 12943124.0 191.754822 5589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105449 PEPMASS=189.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-4,8-dimethylchromen-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c(C)c(O)ccc12 INCHI=InChI=1S/C11H10O3/c1-6-5-10(13)14-11-7(2)9(12)4-3-8(6)11/h3-5,12H,1-2H3 INCHIAUX=MVMMGVPSTRNMSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105449 SCANS=3015 59.498539 2879.0 60.554569 3433.0 62.57687 2905.0 63.626621 2580.0 67.452972 2348.0 68.765404 2699.0 100.953377 6714.0 101.951317 2909.0 103.055023 6495.0 133.065674 4014.0 144.897385 4159.0 144.94342 3737.0 145.065872 86297.0 147.045258 34057.0 160.892166 12820.0 161.06073 32323.0 176.193817 2975.0 188.380707 5785.0 188.857132 4745.0 189.055695 6818858.0 189.247528 4472.0 189.73642 5234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105450 PEPMASS=213.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-4,8-dimethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c(C)c(O)ccc12 INCHI=InChI=1S/C11H10O3/c1-6-5-10(13)14-11-7(2)9(12)4-3-8(6)11/h3-5,12H,1-2H3 INCHIAUX=MVMMGVPSTRNMSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105450 SCANS=3016 56.629971 2035.0 61.26104 2318.0 61.56834 1874.0 66.748871 2061.0 72.498718 1887.0 73.816383 2203.0 77.491692 2170.0 88.075798 23061.0 98.265244 2048.0 121.110687 1955.0 139.070374 7395.0 154.062347 15837.0 155.065659 49860.0 167.643341 2271.0 169.085495 13183.0 170.089066 96768.0 196.069519 2948.0 213.052063 37558.0 213.093399 24490.0 213.16008 18057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105451 PEPMASS=379.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-4,8-dimethylchromen-2-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c(C)c(O)ccc12 INCHI=InChI=1S/C11H10O3/c1-6-5-10(13)14-11-7(2)9(12)4-3-8(6)11/h3-5,12H,1-2H3 INCHIAUX=MVMMGVPSTRNMSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105451 SCANS=3017 69.053123 2106.0 73.970772 2753.0 76.106667 2308.0 124.635979 2809.0 133.469269 2442.0 137.685349 2370.0 146.461731 2544.0 146.961197 20453.0 158.053284 2613.0 174.955688 152453.0 188.858475 2687.0 189.055435 286186.0 242.943466 87378.0 242.970276 4074.0 292.7789 3967.0 293.396851 2385.0 310.931915 16759.0 379.110657 2615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105452 PEPMASS=456.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3-trimethoxy-5-(5-{[2-(4-methylphenyl)(1,3-thiazol-4-yl)]methylthio}(1,3,4 -oxadiazol-2-yl))benzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCc3csc(-c4ccc(C)cc4)n3)o2)cc(OC)c1OC INCHI=InChI=1S/C22H21N3O4S2/c1-13-5-7-14(8-6-13)21-23-16(11-30-21)12-31-22-25-24-20(29-22)15-9-17(26-2)19(28-4)18(10-15)27-3/h5-11H,12H2,1-4H3 INCHIAUX=LLTMUGOFVKGGEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105452 SCANS=3018 53.256889 2909.0 61.632912 3022.0 63.247051 2846.0 70.995323 338235.0 87.970673 2834.0 116.048737 3201.0 118.064972 188058.0 127.026588 3181.0 135.026627 3648.0 141.967911 2876.0 155.083878 3489.0 161.04184 48032.0 163.741333 3460.0 187.388519 5085.0 188.052628 3400511.0 188.720886 4751.0 189.060699 7484.0 195.065567 43036.0 203.063858 13072.0 206.062897 12092.0 220.024155 29873.0 229.079102 195168.0 244.857834 3611.0 248.109085 5357.0 263.029907 62761.0 305.05954 3888.0 352.061829 5870.0 366.081177 5092.0 379.111084 32906.0 382.110565 112892.0 396.1362 27682.0 456.10379 2471614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105453 PEPMASS=478.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3-trimethoxy-5-(5-{[2-(4-methylphenyl)(1,3-thiazol-4-yl)]methylthio}(1,3,4 -oxadiazol-2-yl))benzene CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCc3csc(-c4ccc(C)cc4)n3)o2)cc(OC)c1OC INCHI=InChI=1S/C22H21N3O4S2/c1-13-5-7-14(8-6-13)21-23-16(11-30-21)12-31-22-25-24-20(29-22)15-9-17(26-2)19(28-4)18(10-15)27-3/h5-11H,12H2,1-4H3 INCHIAUX=LLTMUGOFVKGGEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105453 SCANS=3019 65.786102 3034.0 79.416321 2794.0 109.705948 2836.0 118.645233 3179.0 136.198151 3427.0 212.972092 3955.0 216.063034 38504.0 220.02536 2933.0 285.012024 96734.0 289.514923 2943.0 414.634705 3412.0 422.081451 4862.0 478.085968 2742633.0 496.098877 5186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105454 PEPMASS=612.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-{[2-(diethylamino)ethyl]oxycarbonyl}-1,2,6,6,10,17,20-heptamethyl-12-oxopen tacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCOC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C38H61NO5/c1-11-39(12-2)21-22-43-32(42)35(7)18-17-34(6)19-20-37(9)26(27(34)24-35)23-28(41)31-36(8)15-14-30(44-25(3)40)33(4,5)29(36)13-16-38(31,37)10/h23,27,29-31H,11-22,24H2,1-10H3 INCHIAUX=UESWCNHBMMLCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105454 SCANS=3020 55.054771 8325.0 58.69664 4521.0 66.737457 5873.0 67.054604 22431.0 69.070251 22300.0 70.065514 6288.0 72.0811 312861.0 72.951157 4468.0 73.028687 69610.0 79.054543 22679.0 81.070107 342167.0 83.049721 6317.0 83.085693 38427.0 85.064987 7182.0 87.044182 266755.0 87.050209 8888.0 88.806892 5441.0 89.059669 21452.0 91.054489 9423.0 93.070099 72409.0 95.049278 36988.0 95.085609 292059.0 97.064888 55347.0 97.101128 23694.0 100.112091 3630178.0 105.069847 106534.0 107.085487 130905.0 109.064636 20941.0 109.101097 136719.0 111.080452 31916.0 116.106697 37467.0 118.122543 328199.0 119.085472 201224.0 119.095047 7303.0 121.064903 11523.0 121.101173 158432.0 123.080437 24044.0 123.116737 72302.0 125.096138 21178.0 131.085526 23625.0 133.101105 189797.0 135.080261 28881.0 135.11673 182111.0 137.096283 11882.0 137.132263 26805.0 143.085617 21374.0 145.101105 54041.0 147.080933 45372.0 147.116806 171870.0 149.096252 34939.0 149.132294 94527.0 154.09996 5527.0 157.101273 71747.0 159.116547 112836.0 161.096298 77077.0 161.132339 148971.0 163.111435 11758.0 163.148163 32534.0 167.106583 7322.0 167.143311 5967.0 171.117065 74651.0 173.095947 7849.0 173.132217 239295.0 175.111526 86927.0 175.147949 479367.0 177.163788 39591.0 183.11731 20715.0 185.096436 5268.0 185.132919 48497.0 187.111481 12420.0 187.147629 91162.0 189.127823 83336.0 189.163483 1152603.0 191.178741 106133.0 197.132584 18915.0 199.113647 10162.0 199.147934 375585.0 201.127045 56031.0 201.162827 56469.0 203.142563 46141.0 203.180862 5612.0 207.174377 11896.0 211.148895 11778.0 213.163864 23170.0 215.142929 36076.0 215.179291 25637.0 217.15834 421435.0 217.196487 10870.0 219.17485 10882.0 225.164093 11722.0 227.142227 97465.0 227.179977 33494.0 229.158127 42630.0 229.195587 6583.0 231.174713 6947.0 233.18985 4809.0 235.168945 155868.0 237.163528 7523.0 239.180359 6018.0 241.156662 12436.0 243.174225 28265.0 245.153168 182686.0 245.182785 7459.0 249.185059 6806.0 253.194214 8099.0 255.174255 27772.0 255.208328 9810.0 257.189972 11706.0 259.205963 23213.0 261.184174 10558.0 267.173706 5860.0 267.210114 10265.0 269.190247 20891.0 271.205566 118274.0 273.219879 8629.0 277.180908 30774.0 281.191071 38492.0 283.205292 45010.0 285.184479 6317.0 285.221771 26355.0 289.179169 24067.0 295.205719 10312.0 297.221375 19576.0 299.198273 7544.0 311.235809 10654.0 323.272949 23696.0 325.251984 32908.0 333.260254 8132.0 351.26828 32454.0 383.299133 5651.0 385.276306 10387.0 389.320679 20462.0 399.301361 8960.0 407.33197 43723.0 411.289764 57952.0 417.309875 46665.0 435.326416 26849.0 449.302521 7282.0 451.320557 31685.0 467.355591 39036.0 477.334808 172390.0 495.342224 105945.0 538.420105 8454.0 539.372375 903101.0 552.439209 10915.0 597.444519 20538.0 612.461426 24038050.0 633.436035 7310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105455 PEPMASS=611.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-{[2-(diethylamino)ethyl]oxycarbonyl}-1,2,6,6,10,17,20-heptamethyl-12-oxopen tacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCOC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C38H61NO5/c1-11-39(12-2)21-22-43-32(42)35(7)18-17-34(6)19-20-37(9)26(27(34)24-35)23-28(41)31-36(8)15-14-30(44-25(3)40)33(4,5)29(36)13-16-38(31,37)10/h23,27,29-31H,11-22,24H2,1-10H3 INCHIAUX=UESWCNHBMMLCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105455 SCANS=3021 84.685516 2850.0 100.112038 78295.0 101.115288 13352.0 107.263298 3265.0 128.705032 3090.0 159.116745 34936.0 160.119949 14353.0 161.620392 3171.0 173.132065 4324.0 175.147766 13865.0 176.15184 4993.0 187.148224 7302.0 188.151917 4905.0 189.163773 4019.0 199.147598 3281.0 215.14357 4777.0 217.158173 3623.0 235.168274 4853.0 279.724701 3146.0 299.174957 3644.0 466.259766 2960.0 466.341583 15401.0 538.360352 15637.0 611.449402 1361746.0 612.462219 99027.0 1118.884033 3054.0 1247.491943 3645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105456 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=DZUKXCCSULKRJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105456 SCANS=3022 75.661667 3304.0 82.397911 3681.0 119.048843 7487.0 124.060753 3807.0 136.20639 3413.0 145.027924 43564.0 151.038712 68561.0 169.049088 14082.0 226.061844 118714.0 241.085388 6119.0 254.056763 234406.0 263.942749 3622.0 267.94223 6797.0 269.080261 12840451.0 270.226379 9933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105457 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=DZUKXCCSULKRJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105457 SCANS=3023 54.706009 4790.0 64.849129 5223.0 77.507721 3293.0 89.437889 3265.0 92.381264 4784.0 98.451553 3280.0 101.778618 3391.0 104.290733 4911.0 110.452538 3222.0 117.034447 859608.0 118.659233 3453.0 135.009125 6110.0 136.216446 4085.0 144.761673 3823.0 146.669312 3656.0 147.044739 42282.0 171.067627 3556.0 212.012024 4752.0 223.041046 7992.0 224.047226 23515.0 251.030396 5615.0 252.04274 3993739.0 265.928009 9701.0 267.066162 12995428.0 268.212036 6775.0 473.889893 4629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105458 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=DZUKXCCSULKRJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105458 SCANS=3024 68.454819 2554.0 72.319229 2495.0 79.026573 2468.0 82.394974 3590.0 82.953552 2321.0 92.375107 3186.0 95.377441 2209.0 111.000557 2604.0 118.654312 2469.0 154.662842 2412.0 291.061981 2012002.0 293.6875 2588.0 309.072266 62302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105459 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=DZUKXCCSULKRJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105459 SCANS=3025 50.873619 2490.0 68.720741 2865.0 71.117653 2369.0 73.95359 2858.0 80.020859 2798.0 83.77346 2409.0 96.123337 2475.0 96.612762 2398.0 96.928871 2648.0 104.287941 3260.0 106.805069 2389.0 118.284264 2825.0 118.654472 3560.0 139.307632 2655.0 157.958542 2495.0 171.945358 2550.0 185.398499 2685.0 188.205978 2858.0 252.041885 3639.0 267.065674 24559.0 398.904449 2751.0 407.200562 2766.0 466.820526 3975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105460 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C=CC(=O)c2ccc3c(c2)OCO3)c1OC INCHI=InChI=1S/C18H16O5/c1-20-16-5-3-4-12(18(16)21-2)6-8-14(19)13-7-9-15-17(10-13)23-11-22-15/h3-10H,11H2,1-2H3/b8-6+ INCHIAUX=FIAJEAZUWVHGJX-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105460 SCANS=3026 63.024021 2499.0 71.049629 3364.0 79.054543 2846.0 91.054581 29347.0 92.366783 4272.0 114.259857 2989.0 118.641052 3045.0 135.044006 1555220.0 147.043976 12256.0 149.023285 660839.0 161.058884 3107.0 163.075394 5900.0 165.054459 32327.0 175.038895 110666.0 176.046829 39673.0 181.065002 5881.0 191.070206 175664.0 192.963821 3467.0 209.059509 15564.0 211.074951 4808.0 239.070694 15752.0 241.086929 5186.0 247.337524 3153.0 248.900314 22499.0 266.90976 10862.0 269.078186 3878.0 271.09613 1211409.0 271.916718 4037.0 280.072571 2906.0 298.079926 5013.0 313.106445 1638501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105461 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C=CC(=O)c2ccc3c(c2)OCO3)c1OC INCHI=InChI=1S/C18H16O5/c1-20-16-5-3-4-12(18(16)21-2)6-8-14(19)13-7-9-15-17(10-13)23-11-22-15/h3-10H,11H2,1-2H3/b8-6+ INCHIAUX=FIAJEAZUWVHGJX-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105461 SCANS=3027 51.12505 2130.0 57.614719 2315.0 87.948822 2302.0 88.407303 2191.0 100.704018 2105.0 104.280434 3095.0 109.883057 2562.0 117.549957 2662.0 118.646538 3445.0 125.435516 2199.0 134.71019 2391.0 147.432007 2443.0 157.964859 3375.0 168.344894 2244.0 183.695084 2446.0 189.555374 2578.0 194.36087 2184.0 246.507492 2414.0 266.96048 2731.0 281.080902 55500.0 303.063263 5332.0 305.078033 19708.0 321.072144 21177.0 335.088531 622551.0 335.217224 49528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105462 PEPMASS=492.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{5-[(5-(2-furyl)-4-phenyl(1,2,4-triazol-3-ylthio))methyl](1,3,4-oxadiazol-2- yl)}-1,2,3-trimethoxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nnc(-c4ccco4)n3-c3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C24H21N5O5S/c1-30-18-12-15(13-19(31-2)21(18)32-3)23-27-25-20(34-23)14-35-24-28-26-22(17-10-7-11-33-17)29(24)16-8-5-4-6-9-16/h4-13H,14H2,1-3H3 INCHIAUX=KTSFRQGZAFSFAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105462 SCANS=3028 92.095978 3778.0 94.028687 8272.0 104.329453 4000.0 105.069771 14357.0 109.064278 5427.0 118.028519 6411.0 118.041397 4117.0 118.702583 3955.0 121.040237 11872.0 128.046402 4966.0 133.064896 40832.0 135.04425 5098.0 136.262451 3605.0 139.075623 16199.0 147.043518 4571.0 149.059647 7730.0 150.067245 21269.0 151.04007 4702.0 152.04631 18361.0 156.04216 4763.0 160.050995 3986.0 162.067505 64369.0 163.038971 41789.0 163.074615 7705.0 165.090485 20395.0 178.062378 40218.0 183.716507 4079.0 189.036026 8321.0 193.085999 396271.0 195.06517 5262533.0 199.24939 3505.0 212.081604 112673.0 224.081741 17052.0 235.070679 3769.0 242.039154 29669.0 243.045685 22117.0 244.054291 8569.0 249.086761 3299503.0 256.053436 8823.0 281.058655 30986.0 295.114838 4144.0 350.865326 4368.0 459.146576 5158.0 477.107697 7205.0 492.133301 5202442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105463 PEPMASS=514.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{5-[(5-(2-furyl)-4-phenyl(1,2,4-triazol-3-ylthio))methyl](1,3,4-oxadiazol-2- yl)}-1,2,3-trimethoxybenzene CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nnc(-c4ccco4)n3-c3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C24H21N5O5S/c1-30-18-12-15(13-19(31-2)21(18)32-3)23-27-25-20(34-23)14-35-24-28-26-22(17-10-7-11-33-17)29(24)16-8-5-4-6-9-16/h4-13H,14H2,1-3H3 INCHIAUX=KTSFRQGZAFSFAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105463 SCANS=3029 82.888962 3342.0 84.924522 2720.0 86.62767 3288.0 104.332382 3656.0 116.01062 13430.0 144.253281 3906.0 183.973694 3094.0 209.207565 13258.0 234.064194 103941.0 265.027771 166946.0 266.036255 4853.0 272.074402 3906.0 303.041656 17074.0 305.044312 3573.0 321.043365 4136.0 369.654327 3571.0 498.08429 4133.0 499.093262 6497.0 514.115356 6182670.0 532.126221 22931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105464 PEPMASS=275.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-6-bromo-2,2-dimethyl-4-hydro-3H-1,3-thiazolidino[3,2-a]pyrimidin-7-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)Cn2c(nc(=O)c(Br)c2N)S1 INCHI=InChI=1S/C8H10BrN3OS/c1-8(2)3-12-5(10)4(9)6(13)11-7(12)14-8/h3,10H2,1-2H3 INCHIAUX=DWEPCHYENCFQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105464 SCANS=3030 55.05476 86631.0 66.742073 3137.0 72.081161 29397.0 73.954773 3304.0 75.997391 3335.0 92.378792 3489.0 110.083481 30612.0 114.037827 4144.0 123.952316 3347.0 128.00087 3091.0 131.063385 21053.0 137.070404 3738.0 138.078217 14208.0 145.924667 15862.0 162.94986 28310.0 164.081955 6276.0 178.926605 14718.0 182.03801 68548.0 185.407532 4258.0 187.944229 8169.0 189.00177 18788.0 196.053452 14726.0 197.06131 99827.0 197.891373 4403.0 199.969955 8807.0 204.905945 16671.0 208.882523 66691.0 216.996857 164856.0 220.925949 14890.0 221.93306 429601.0 226.893433 63501.0 233.93457 26564.0 241.992813 7208.0 252.872604 175834.0 258.952942 23303.0 259.949615 21529.0 270.88327 7704.0 274.799652 19837.0 275.979767 17892088.0 277.167389 17826.0 366.754974 4499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105465 PEPMASS=273.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-amino-6-bromo-2,2-dimethyl-4-hydro-3H-1,3-thiazolidino[3,2-a]pyrimidin-7-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)Cn2c(nc(=O)c(Br)c2N)S1 INCHI=InChI=1S/C8H10BrN3OS/c1-8(2)3-12-5(10)4(9)6(13)11-7(12)14-8/h3,10H2,1-2H3 INCHIAUX=DWEPCHYENCFQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105465 SCANS=3031 52.722351 2411.0 57.975208 1650312.0 58.361992 2293.0 73.964203 3552.0 78.91861 17221.0 80.899544 2483.0 82.412758 3321.0 86.823334 2254.0 88.329742 2157.0 89.433899 2238.0 92.685417 2589.0 117.92971 5174.0 273.965668 271050.0 275.117279 2475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105466 PEPMASS=297.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-6-bromo-2,2-dimethyl-4-hydro-3H-1,3-thiazolidino[3,2-a]pyrimidin-7-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)Cn2c(nc(=O)c(Br)c2N)S1 INCHI=InChI=1S/C8H10BrN3OS/c1-8(2)3-12-5(10)4(9)6(13)11-7(12)14-8/h3,10H2,1-2H3 INCHIAUX=DWEPCHYENCFQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105466 SCANS=3032 60.988419 2912.0 71.380203 2702.0 73.96096 2385.0 77.585487 2471.0 79.863487 2401.0 84.959747 2901.0 109.722153 2709.0 110.454758 3101.0 118.666946 2598.0 153.045654 3130.0 297.961609 5569957.0 299.294067 5230.0 300.06134 21040.0 315.972656 42749.0 338.989532 33778.0 375.304047 3250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105467 PEPMASS=319.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-amino-6-bromo-2,2-dimethyl-4-hydro-3H-1,3-thiazolidino[3,2-a]pyrimidin-7-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)Cn2c(nc(=O)c(Br)c2N)S1 INCHI=InChI=1S/C8H10BrN3OS/c1-8(2)3-12-5(10)4(9)6(13)11-7(12)14-8/h3,10H2,1-2H3 INCHIAUX=DWEPCHYENCFQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105467 SCANS=3033 55.598011 2039.0 57.975201 82278.0 57.978359 3693.0 59.249901 2021.0 60.549702 2300.0 66.754913 2142.0 67.001297 2390.0 74.689034 2327.0 82.413239 2055.0 92.397598 2519.0 104.305183 2712.0 117.344322 2271.0 136.236603 2501.0 140.786362 2173.0 155.350922 2205.0 192.879517 2167.0 249.67569 2344.0 273.96582 122071.0 371.406097 2184.0 445.330444 2545.0 507.02298 2248.0 511.896301 2330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105468 PEPMASS=426.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-(4-methylpheny l)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2ccc(C)cc2)cc1 INCHI=InChI=1S/C27H27N3O2/c1-18-7-11-20(12-8-18)28-25(31)17-30-16-15-23-22-5-3-4-6-24(22)29-26(23)27(30)19-9-13-21(32-2)14-10-19/h3-14,27,29H,15-17H2,1-2H3,(H,28,31) INCHIAUX=SISSIOUECFLRBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105468 SCANS=3034 60.543362 3402.0 67.087593 3014.0 73.477707 2939.0 73.958321 3673.0 78.331497 2971.0 89.111038 3833.0 91.054268 4995.0 92.821342 3439.0 100.06884 2867.0 108.080544 31630.0 120.080833 1974289.0 121.064796 234786.0 130.064819 4960.0 133.063995 3949.0 144.08078 214903.0 145.06485 25301.0 146.059784 4492.0 148.075516 37637.0 154.06517 3646.0 159.09198 16518.0 171.092072 4107.0 177.102234 1692376.0 218.096359 22315.0 219.104279 15720.0 230.096695 4626.0 231.104233 6528.0 234.092865 5613.0 235.098495 34366.0 235.122833 3678.0 236.10672 350177.0 247.100739 6924.0 248.106689 6664.0 250.122498 2802368.0 262.122284 390719.0 264.138397 19050.0 277.133545 43568.0 283.143738 103088.0 291.149048 108254.0 318.158875 3923.0 319.143799 7865.0 426.217102 2008435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105469 PEPMASS=448.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-(4-methylpheny l)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2ccc(C)cc2)cc1 INCHI=InChI=1S/C27H27N3O2/c1-18-7-11-20(12-8-18)28-25(31)17-30-16-15-23-22-5-3-4-6-24(22)29-26(23)27(30)19-9-13-21(32-2)14-10-19/h3-14,27,29H,15-17H2,1-2H3,(H,28,31) INCHIAUX=SISSIOUECFLRBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105469 SCANS=3035 50.324261 2882.0 55.963371 2617.0 81.16433 3016.0 82.409027 3996.0 93.625198 2909.0 100.064728 2803.0 104.303688 2849.0 115.565483 2712.0 136.21286 2803.0 157.993927 3024.0 199.084198 563175.0 240.110199 5458.0 262.122375 14313.0 329.650299 3306.0 448.199188 3301802.0 466.209167 5023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105470 PEPMASS=470.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-(4-methylpheny l)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2ccc(C)cc2)cc1 INCHI=InChI=1S/C27H27N3O2/c1-18-7-11-20(12-8-18)28-25(31)17-30-16-15-23-22-5-3-4-6-24(22)29-26(23)27(30)19-9-13-21(32-2)14-10-19/h3-14,27,29H,15-17H2,1-2H3,(H,28,31) INCHIAUX=SISSIOUECFLRBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105470 SCANS=3036 61.988079 2945.0 73.971527 2999.0 79.211037 2444.0 86.23558 2274.0 91.479759 2464.0 129.976059 10821.0 157.998627 4287.0 208.751114 5707.0 208.770782 4158.0 233.084229 3472.0 275.117065 3169.0 341.24353 2640.0 424.203186 100931.0 470.191803 3084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105471 PEPMASS=424.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-(4-methylpheny l)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2ccc(C)cc2)cc1 INCHI=InChI=1S/C27H27N3O2/c1-18-7-11-20(12-8-18)28-25(31)17-30-16-15-23-22-5-3-4-6-24(22)29-26(23)27(30)19-9-13-21(32-2)14-10-19/h3-14,27,29H,15-17H2,1-2H3,(H,28,31) INCHIAUX=SISSIOUECFLRBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105471 SCANS=3037 55.17144 2386.0 55.854061 2328.0 72.234863 2618.0 72.720497 2756.0 84.990242 5169.0 85.422897 2430.0 106.049217 6832.0 106.057312 4491.0 106.066299 108020.0 116.04995 2754.0 142.066483 4471.0 148.077133 30280.0 148.438675 2463.0 163.088043 38153.0 175.087509 4058.0 187.087692 10697.0 190.429367 2594.0 203.012711 2570.0 221.574158 3089.0 232.076859 35239.0 233.084518 97578.0 236.108109 35344.0 248.108032 34368.0 259.088104 17135.0 260.094879 37577.0 275.118958 347959.0 291.150269 13698.0 317.718353 2791.0 424.203125 750100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105472 PEPMASS=175.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-Methylaminoethyl)indole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 INCHIAUX=NCIKQJBVUNUXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105472 SCANS=3038 50.576359 328470.0 55.488651 326897.0 60.5672 332514.0 82.390427 317504.0 104.462593 374612.0 117.07045 371106.0 117.176712 372792.0 118.065567 1739868.0 118.641693 441533.0 127.824699 322498.0 132.080872 55571444.0 132.289337 334750.0 143.072708 460798.0 144.080856 255785968.0 175.122803 6406999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105473 PEPMASS=344.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)/b10-6+ INCHIAUX=OLATZDOEOPQUNF-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105473 SCANS=3039 56.654881 2839.0 92.374184 3398.0 98.42263 3542.0 105.069687 11443.0 120.915657 3131.0 122.059807 55250.0 123.067589 77024.0 124.95211 3772.0 133.064255 18513.0 135.080338 3737.0 139.062164 4431.0 148.051453 31646.0 150.067307 96604.0 152.070602 24219.0 153.078156 5141.0 154.085876 666799.0 160.051331 22682.0 161.059341 4388.0 163.075012 216016.0 165.043594 3117.0 165.090485 148019.0 166.01796 4185.0 166.876938 2844.0 176.046341 36129.0 180.065033 22778.0 191.069824 3769017.0 192.072983 4904.0 194.048599 28734.0 206.080933 87344.0 302.137451 15042.0 344.148376 3859124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105474 PEPMASS=388.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)/b10-6+ INCHIAUX=OLATZDOEOPQUNF-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105474 SCANS=3040 72.354187 2805.0 122.860527 2640.0 312.087341 186029.0 326.103333 4493.0 327.110687 89438.0 342.134308 572064.0 379.395874 2695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105475 PEPMASS=366.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)/b10-6+ INCHIAUX=OLATZDOEOPQUNF-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105475 SCANS=3041 57.023029 2422.0 73.623596 2420.0 73.966682 2268.0 79.395157 2613.0 80.763832 2392.0 135.638596 3686.0 136.192154 3394.0 155.373184 3185.0 165.725769 2575.0 188.376831 2902.0 217.510208 2712.0 351.107544 11031.0 366.130096 2704311.0 384.140594 65759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105476 PEPMASS=342.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)/b10-6+ INCHIAUX=OLATZDOEOPQUNF-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105476 SCANS=3042 64.332573 3151.0 82.402107 4391.0 123.008743 3905.0 147.597809 3566.0 149.096725 13983.0 158.504105 3155.0 164.034988 4679.0 188.07489 4033.0 190.050766 3572.0 192.034485 16482.0 210.39006 5882.0 238.049988 6475.0 245.82692 3632.0 251.626236 3296.0 253.074829 6671.0 254.058228 34525.0 268.061798 4355.0 269.076813 4003.0 282.041412 11741.0 284.091888 14963.0 297.063812 62399.0 311.079742 29502.0 312.087463 2026883.0 326.102844 64059.0 327.110901 1702812.0 342.134338 3218759.0 360.994476 3172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105477 PEPMASS=261.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 3,5-dimethylpyrazolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)n2nc(C)cc2C)cc1OC INCHI=InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3 INCHIAUX=HQUSXGZKUOWKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105477 SCANS=3043 55.524059 2177.0 58.45879 2174.0 64.943977 2554.0 69.734894 2732.0 79.054359 5396.0 82.406418 2209.0 92.385147 3255.0 94.041351 3187.0 101.167526 2291.0 101.205223 2477.0 122.036247 4737.0 126.031357 4237.0 133.373108 2358.0 155.070358 10374.0 165.054642 1991890.0 217.721893 2550.0 237.908249 15821.0 254.953308 2677.0 261.10672 2531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105478 PEPMASS=283.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 3,5-dimethylpyrazolyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)n2nc(C)cc2C)cc1OC INCHI=InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3 INCHIAUX=HQUSXGZKUOWKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105478 SCANS=3044 73.952843 2185.0 83.208038 2445.0 98.984108 23146.0 103.800743 2345.0 109.10054 4203.0 134.678162 2245.0 137.096252 3433.0 149.360809 2251.0 155.106339 2423.0 219.175125 3494.0 229.159103 3138.0 237.184586 10828.0 247.169174 15123.0 265.179352 16974.0 283.104889 1187697.0 301.115753 3151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105479 PEPMASS=400.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzotriazolylmethyl)-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en -1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1 INCHI=InChI=1S/C24H21N3O3/c1-29-20-11-9-18(10-12-20)23(28)13-7-17-8-14-24(30-2)19(15-17)16-27-22-6-4-3-5-21(22)25-26-27/h3-15H,16H2,1-2H3/b13-7+ INCHIAUX=MUYCIHWCPCOYRE-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105479 SCANS=3045 51.50808 4990.0 55.018311 177651.0 56.87788 4710.0 69.033913 6171.0 71.049667 58983.0 85.028374 28357.0 86.008118 5126.0 91.054314 28794.0 104.283562 6204.0 105.069389 8381.0 115.053673 56593.0 117.069748 49671.0 119.048973 9251.0 121.064697 346615.0 129.597168 4284.0 131.048859 4355.0 133.06514 9839.0 135.043915 2037101.0 136.209839 6508.0 139.263779 5298.0 143.049774 5598.0 145.064606 328838.0 149.058807 10039.0 158.071899 19916.0 159.080215 5759.0 161.059418 33436.0 161.09639 6502.0 165.069275 43136.0 166.079056 5605.0 167.085495 9108.0 173.059647 210871.0 174.067947 7282.0 178.07753 39168.0 179.084808 59347.0 180.093567 40030.0 181.063812 7183.0 189.068619 10044.0 190.076584 50116.0 191.085251 204718.0 192.093262 98954.0 193.06691 15691.0 193.10144 72302.0 194.072464 41280.0 195.080338 123679.0 195.115829 7460.0 196.088013 17998.0 197.095612 47260.0 202.076965 7051.0 203.086807 7622.0 205.066101 6182.0 205.101425 10903.0 206.072189 52195.0 207.080444 26749.0 208.087997 672307.0 209.095917 420783.0 210.104004 62067.0 211.076187 17135.0 211.112259 18459.0 212.123047 7148.0 213.091583 9068.0 218.072678 57407.0 219.080185 111188.0 220.088562 85739.0 221.059387 16813.0 221.095612 382066.0 222.1035 101329.0 223.07338 30819.0 223.111359 780351.0 224.082489 24240.0 225.090454 126623.0 225.127029 86599.0 226.098816 32467.0 227.105911 85754.0 232.088577 4932.0 233.09584 255398.0 234.066574 56424.0 235.074997 22143.0 235.111755 45196.0 236.057159 9940.0 236.082672 235620.0 237.092484 33909.0 238.09816 234212.0 239.105545 71192.0 248.082397 82712.0 249.090332 212536.0 250.098236 85335.0 251.106247 2114047.0 252.114441 51345.0 253.121857 521267.0 263.106018 703804.0 265.086853 17631.0 266.093231 234276.0 269.116791 29171.0 279.112061 54879.0 281.11673 21470904.0 282.350159 6678.0 283.094513 78655.0 400.164703 1446708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105480 PEPMASS=422.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzotriazolylmethyl)-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en -1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1 INCHI=InChI=1S/C24H21N3O3/c1-29-20-11-9-18(10-12-20)23(28)13-7-17-8-14-24(30-2)19(15-17)16-27-22-6-4-3-5-21(22)25-26-27/h3-15H,16H2,1-2H3/b13-7+ INCHIAUX=MUYCIHWCPCOYRE-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105480 SCANS=3046 52.538651 3188.0 54.567478 3769.0 56.275459 3513.0 74.103363 3223.0 82.39901 3722.0 91.987961 3457.0 104.28746 4549.0 161.00032 3740.0 211.605148 7318.0 281.114136 7857.0 300.100586 3630.0 328.018341 4283.0 407.126251 26124.0 419.898407 6428.0 420.13382 4584.0 422.146881 13383549.0 424.411011 5100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105481 PEPMASS=318.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(2-methylpiperidyl)ethan-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCCN1C(=O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C16H19N3O2S/c1-11-6-4-5-9-19(11)14(20)10-22-16-17-13-8-3-2-7-12(13)15(21)18-16/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,17,18,21) INCHIAUX=JDYDUSALXVAQRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105481 SCANS=3047 55.054771 13847.0 58.941299 3308.0 64.089722 2825.0 78.607643 3458.0 83.085823 33679.0 98.096367 144408.0 100.112007 5941406.0 112.1119 19474.0 126.091133 22213.0 132.04422 802326.0 140.107071 29548.0 145.040131 6493.0 150.054733 129450.0 172.079147 8220.0 179.026443 5264.0 191.027054 831981.0 219.021896 6460520.0 318.126221 2163447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105482 PEPMASS=316.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(2-methylpiperidyl)ethan-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCCN1C(=O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C16H19N3O2S/c1-11-6-4-5-9-19(11)14(20)10-22-16-17-13-8-3-2-7-12(13)15(21)18-16/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,17,18,21) INCHIAUX=JDYDUSALXVAQRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105482 SCANS=3048 57.97541 5334.0 60.537159 2941.0 67.052483 2577.0 71.967972 2639.0 82.396729 3263.0 92.377319 3502.0 99.041283 3455.0 145.040771 71086.0 161.03447 3698.0 176.004623 2906.0 189.012909 353230.0 190.020554 99900.0 199.66362 2758.0 217.007874 2057411.0 298.24823 2903.0 316.11261 1857476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105483 PEPMASS=340.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(2-methylpiperidyl)ethan-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCCN1C(=O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C16H19N3O2S/c1-11-6-4-5-9-19(11)14(20)10-22-16-17-13-8-3-2-7-12(13)15(21)18-16/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,17,18,21) INCHIAUX=JDYDUSALXVAQRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105483 SCANS=3049 53.37648 2646.0 55.09964 2738.0 78.232788 2642.0 82.386368 2971.0 92.362457 4076.0 118.638496 4147.0 130.147003 3267.0 136.187866 3090.0 167.021683 4642.0 183.436432 2972.0 194.061035 47468.0 196.076584 13027.0 213.009384 14344.0 219.021698 5902.0 241.003708 1631688.0 259.01358 7377.0 282.03006 14413.0 338.49057 6563.0 340.108276 8689578.0 341.737 5298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105484 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[3-(phenylamino)propanoyl]chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccccc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H15NO3/c20-16(10-11-19-14-7-2-1-3-8-14)15-12-13-6-4-5-9-17(13)22-18(15)21/h1-9,12,19H,10-11H2 INCHIAUX=SMFUNYOIEZSNMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105484 SCANS=3050 70.369308 2073.0 77.992706 2072.0 79.054237 3183.0 80.936493 2404.0 92.371361 2425.0 106.065086 989442.0 130.065567 3396.0 147.043915 11314.0 171.043747 8501.0 189.054367 121705.0 201.054825 22991.0 240.624481 2713.0 276.10141 34571.0 294.111328 47196.0 294.206635 4566.0 316.094177 2793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105485 PEPMASS=316.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[3-(phenylamino)propanoyl]chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccccc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H15NO3/c20-16(10-11-19-14-7-2-1-3-8-14)15-12-13-6-4-5-9-17(13)22-18(15)21/h1-9,12,19H,10-11H2 INCHIAUX=SMFUNYOIEZSNMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105485 SCANS=3051 73.958794 2927.0 74.352402 2616.0 104.312592 2704.0 115.109444 2534.0 119.445312 2530.0 165.22908 2643.0 197.02063 87261.0 210.052216 5174.0 211.036407 1061386.0 223.035995 23733.0 229.045883 4085.0 238.047806 4478.0 252.062866 15900.0 316.093964 1700780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105486 PEPMASS=409.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-Mangostin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105486 SCANS=3052 73.967117 3208.0 104.304367 3812.0 118.670776 3675.0 215.444275 2753.0 282.018738 3538.0 283.024841 6616.0 295.025818 3762.0 298.084412 4855.0 311.092621 17968.0 326.078552 20625.0 333.075562 4436.0 339.086975 361189.0 340.095337 4146.0 351.087219 847551.0 353.102997 12658.0 365.102264 25882.0 366.107666 14528.0 375.123016 31636.0 377.139313 248119.0 379.117401 29003.0 393.13446 32410.0 394.14209 174834.0 409.165588 2971594.0 426.135559 11290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105487 PEPMASS=411.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Mangostin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105487 SCANS=3053 62.58704 3521.0 63.486679 3159.0 64.574699 5260.0 66.748306 4363.0 73.958138 3720.0 80.267029 3449.0 80.756531 3369.0 82.406563 4839.0 95.404701 3945.0 111.917839 4311.0 118.003242 3747.0 119.987732 3607.0 211.287399 5547.0 240.274277 4116.0 243.064331 7228.0 257.041718 4758.0 259.059723 23931.0 271.059784 257286.0 272.067383 78513.0 277.085358 82767.0 281.046539 4782.0 282.051178 18363.0 284.030457 121363.0 285.039001 75946.0 287.053894 127050.0 293.042999 48908.0 294.09021 7250.0 295.09613 15657.0 297.038727 227533.0 297.074951 55076.0 298.042603 4633.0 299.054596 1437796.0 300.060455 26910.0 304.072052 8741.0 305.080078 24210.0 307.05896 162220.0 308.068909 41094.0 309.074982 6536.0 309.111938 15606.0 311.053833 87354.0 312.062744 7590.0 313.069733 25647.0 319.095551 74339.0 320.104553 5158.0 321.076447 5829.0 322.082886 406767.0 323.091003 48865.0 325.070068 126391.0 337.106567 1440018.0 339.087524 5379.0 340.091949 60258.0 355.117126 11811265.0 411.179657 5854313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105488 PEPMASS=819.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-Mangostin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105488 SCANS=3054 57.26086 3427.0 78.694511 4050.0 82.408119 3632.0 98.948837 4364.0 131.866058 3452.0 136.22554 3965.0 208.050491 14048.0 208.073273 6206.0 303.442993 4533.0 339.088745 5317.0 351.087738 27479.0 377.13736 4511.0 394.141632 5512.0 409.165527 155694.0 422.43811 4080.0 430.59671 3590.0 819.155029 24757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105489 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-{[2-(3,4-dimethoxyphenyl)ethyl]methylamino}ethyl)benzo[c]azoline-1,3-dion e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN(C)CCN2C(=O)c3ccccc3C2=O)cc1OC INCHI=InChI=1S/C21H24N2O4/c1-22(11-10-15-8-9-18(26-2)19(14-15)27-3)12-13-23-20(24)16-6-4-5-7-17(16)21(23)25/h4-9,14H,10-13H2,1-3H3 INCHIAUX=PGBOUWZYFIQFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105489 SCANS=3055 59.285229 4831.0 76.616798 3833.0 79.054527 49744.0 91.054672 16557.0 92.375603 4023.0 97.086807 4214.0 103.054123 39885.0 104.061684 6093.0 105.069878 205632.0 107.048714 8436.0 107.085548 5542.0 113.437843 4722.0 118.040489 8428.0 119.0495 6878.0 120.057037 29730.0 121.064507 30406.0 122.072617 7660.0 123.080719 6657.0 133.064835 234280.0 134.072525 86844.0 135.044235 41285.0 135.080246 131316.0 137.059647 4593.0 137.095917 19570.0 147.043518 35976.0 149.060562 5265.0 150.06749 1384883.0 165.090973 9073079.0 174.054871 1430014.0 174.089737 7510.0 198.470291 4871.0 213.546829 5596.0 217.097 1248635.0 266.956757 4841.0 354.152802 4543.0 369.180481 14113483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105490 PEPMASS=391.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-{[2-(3,4-dimethoxyphenyl)ethyl]methylamino}ethyl)benzo[c]azoline-1,3-dion e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN(C)CCN2C(=O)c3ccccc3C2=O)cc1OC INCHI=InChI=1S/C21H24N2O4/c1-22(11-10-15-8-9-18(26-2)19(14-15)27-3)12-13-23-20(24)16-6-4-5-7-17(16)21(23)25/h4-9,14H,10-13H2,1-3H3 INCHIAUX=PGBOUWZYFIQFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105490 SCANS=3056 54.525791 2712.0 57.070629 3348.0 57.167252 2679.0 60.147709 2969.0 66.746239 3142.0 70.426918 3223.0 70.470551 2962.0 73.95752 2638.0 106.072166 2655.0 133.181534 2502.0 149.023254 17921.0 159.009109 2461.0 298.803253 2881.0 376.134552 3310.0 391.162537 3292354.0 393.1745 3810.0 396.040527 2678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105491 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4C)oc3C)n(C)c2n1 INCHI=InChI=1S/C19H19N5O2S/c1-10-7-5-6-8-13(10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=GBJWKGVRNVQFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105491 SCANS=3057 58.577518 3965.0 69.033791 17578.0 81.601173 3095.0 87.388107 3324.0 91.054642 3376.0 92.369652 4475.0 93.534348 3369.0 99.143387 3164.0 117.057213 4651.0 118.065033 696657.0 136.195786 3585.0 185.427841 4247.0 186.091217 9123147.0 197.048965 83216.0 227.118225 30033.0 246.147415 8323.0 382.132629 2392040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105492 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4C)oc3C)n(C)c2n1 INCHI=InChI=1S/C19H19N5O2S/c1-10-7-5-6-8-13(10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=GBJWKGVRNVQFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105492 SCANS=3058 63.80975 2718.0 66.737518 4101.0 69.033836 2829.0 73.947456 3446.0 82.391609 4161.0 92.369858 3933.0 99.925758 3102.0 104.276169 3775.0 118.064987 143496.0 136.19783 3356.0 186.091187 1020912.0 208.034653 7279.0 218.023041 219414.0 219.030869 420063.0 404.114441 4630289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105493 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4C)oc3C)n(C)c2n1 INCHI=InChI=1S/C19H19N5O2S/c1-10-7-5-6-8-13(10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=GBJWKGVRNVQFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105493 SCANS=3059 77.836189 2139.0 84.692001 2612.0 104.297546 2951.0 107.733543 2290.0 163.062668 4693.0 170.811722 2396.0 174.956085 3360.0 175.958618 3629.0 193.018417 8358.0 194.026993 500364.0 195.034851 136639.0 228.630371 2557.0 271.935181 2745.0 380.118805 394551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105494 PEPMASS=368.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(N(CC)C(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O2S/c1-3-14-9-11-15(12-10-14)23(4-2)18(24)13-26-20-21-17-8-6-5-7-16(17)19(25)22-20/h5-12H,3-4,13H2,1-2H3,(H,21,22,25) INCHIAUX=QTRMDWRFTVPRBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105494 SCANS=3060 51.40538 3430.0 53.039299 3247.0 73.939484 3815.0 81.31601 3893.0 84.959671 4818.0 94.065277 5998.0 98.975327 3724.0 106.065079 24124.0 108.329903 3562.0 119.085541 44329.0 121.088463 106418.0 122.096367 106197.0 128.985901 3054.0 132.044296 513799.0 134.096344 22946.0 134.107254 3315.0 148.075638 14174.0 150.055328 76187.0 150.12764 4652078.0 150.603195 4028.0 161.083694 34723.0 162.091187 76073.0 162.127472 13037.0 176.106323 14687.0 190.122665 45919.0 191.0271 685148.0 212.042236 3941.0 219.022034 5676934.0 221.045883 7426.0 234.053955 69207.0 241.084488 15430.0 243.058777 34785.0 243.560532 3632.0 283.095245 5812.0 301.089874 73247.0 301.591949 15924.0 339.05545 3647.0 368.142059 1895382.0 393.062531 5138.0 409.064697 3726.0 521.070068 3494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105495 PEPMASS=366.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-ethyl-N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(N(CC)C(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O2S/c1-3-14-9-11-15(12-10-14)23(4-2)18(24)13-26-20-21-17-8-6-5-7-16(17)19(25)22-20/h5-12H,3-4,13H2,1-2H3,(H,21,22,25) INCHIAUX=QTRMDWRFTVPRBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105495 SCANS=3061 51.826069 3157.0 52.753021 2253.0 55.714661 2575.0 56.110298 2457.0 57.975281 5232.0 63.459679 2883.0 66.739433 2657.0 73.616783 2414.0 87.9254 3106.0 92.372002 2911.0 102.139877 2704.0 103.920448 3581.0 104.282021 2964.0 116.381416 2791.0 145.040802 81523.0 146.097595 2959.0 148.113007 23308.0 148.144394 3153.0 161.035278 11017.0 168.746063 2882.0 174.95575 5701.0 179.936035 4554.0 189.012863 333093.0 190.020859 76438.0 190.03862 11437.0 217.007782 1553223.0 229.914124 3215.0 273.643677 2915.0 295.091095 122117.0 297.898773 6551.0 345.97821 2801.0 366.128174 800864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105496 PEPMASS=390.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(N(CC)C(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O2S/c1-3-14-9-11-15(12-10-14)23(4-2)18(24)13-26-20-21-17-8-6-5-7-16(17)19(25)22-20/h5-12H,3-4,13H2,1-2H3,(H,21,22,25) INCHIAUX=QTRMDWRFTVPRBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105496 SCANS=3062 55.91338 2763.0 73.950729 2709.0 75.670982 2846.0 92.375572 4008.0 176.745651 2982.0 213.008911 46701.0 241.003754 349524.0 246.092102 4784.0 282.02951 4708.0 386.727325 3316.0 388.134338 3897.0 390.124023 4282845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105497 PEPMASS=451.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chloro-3,5-dimethylpyrazolyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl] ethyl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(CC(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)c(C)c1Cl INCHI=InChI=1S/C25H27ClN4O2/c1-16-21(11-12-27-24(31)14-30-18(3)25(26)17(2)29-30)22-13-20(9-10-23(22)28-16)32-15-19-7-5-4-6-8-19/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,27,31) INCHIAUX=YYFFRXNXTPRVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105497 SCANS=3063 65.039047 16348.0 72.044968 8615.0 82.725311 3928.0 91.054466 1243994.0 91.457428 3010.0 109.034103 3683.0 109.075706 5893.0 115.054123 4108.0 117.069893 256636.0 118.657707 3895.0 131.036728 6214.0 136.211121 3822.0 143.037186 155980.0 144.080383 5234.0 145.034363 5238.0 145.089111 19872.0 146.060471 6541.0 148.075592 16351.0 160.075729 334379.0 171.032806 7251.0 172.07576 109982.0 173.083603 979528.0 174.091187 64484.0 184.07666 5015.0 186.091522 144624.0 188.058487 210547.0 199.123474 16489.0 200.059296 13894.0 211.086609 6635.0 214.073929 60483.0 229.097076 5465.0 234.09375 4580.0 236.143372 70727.0 238.121567 4104.0 249.115036 23172.0 250.122406 27036.0 256.14624 3797.0 262.122375 23868.0 263.129822 5726.0 264.138245 2971466.0 274.122009 4134.0 276.138428 7911.0 279.15329 3840.0 281.16449 7852.0 291.149994 16404.0 321.159119 65344.0 341.121155 3939.0 359.126801 30151.0 360.134857 38787.0 373.143005 19447.0 380.176788 5241.0 397.200623 5389.0 415.212952 114971.0 416.150757 20158.0 429.840668 4128.0 433.178375 118903.0 448.727112 5126.0 451.189423 4915266.0 453.672974 4192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105498 PEPMASS=473.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chloro-3,5-dimethylpyrazolyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl] ethyl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(CC(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)c(C)c1Cl INCHI=InChI=1S/C25H27ClN4O2/c1-16-21(11-12-27-24(31)14-30-18(3)25(26)17(2)29-30)22-13-20(9-10-23(22)28-16)32-15-19-7-5-4-6-8-19/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,27,31) INCHIAUX=YYFFRXNXTPRVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105498 SCANS=3064 50.843311 3157.0 57.079521 3992.0 79.06237 3517.0 80.010422 19162.0 87.560341 3211.0 140.147812 3066.0 169.78334 4245.0 173.083542 6184.0 179.73674 3340.0 182.057861 89201.0 195.065872 35693.0 196.072327 6111.0 210.040421 36721.0 211.083298 17564.0 211.126892 5338.0 212.728256 3786.0 222.040482 436013.0 223.047729 46365.0 225.040741 5620.0 225.063522 113567.0 239.07843 62513.0 240.086807 66970.0 255.039062 43355.0 329.589203 3773.0 382.116394 2094129.0 473.171448 7708047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105499 PEPMASS=495.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-chloro-3,5-dimethylpyrazolyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl] ethyl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(CC(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)c(C)c1Cl INCHI=InChI=1S/C25H27ClN4O2/c1-16-21(11-12-27-24(31)14-30-18(3)25(26)17(2)29-30)22-13-20(9-10-23(22)28-16)32-15-19-7-5-4-6-8-19/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,27,31) INCHIAUX=YYFFRXNXTPRVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105499 SCANS=3065 51.546711 2762.0 58.436661 2581.0 92.409081 2967.0 113.473892 2795.0 116.573067 2396.0 129.022263 16959.0 130.070435 2590.0 135.957657 2459.0 139.133667 2516.0 144.488525 2313.0 158.060776 29453.0 167.421341 3001.0 168.989151 4224.0 171.068939 4660.0 211.392105 2996.0 211.412735 4234.0 218.985794 12549.0 230.985703 5860.0 262.123871 11634.0 280.911957 3194.0 291.65744 2691.0 358.119904 220125.0 430.972076 17150.0 449.175049 391568.0 474.980927 6496.0 494.977875 38498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105500 PEPMASS=449.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-chloro-3,5-dimethylpyrazolyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl] ethyl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(CC(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)c(C)c1Cl INCHI=InChI=1S/C25H27ClN4O2/c1-16-21(11-12-27-24(31)14-30-18(3)25(26)17(2)29-30)22-13-20(9-10-23(22)28-16)32-15-19-7-5-4-6-8-19/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,27,31) INCHIAUX=YYFFRXNXTPRVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105500 SCANS=3066 60.706699 2667.0 73.759003 2424.0 73.764977 2644.0 73.976463 3698.0 82.424057 3586.0 105.782249 2913.0 114.373596 3067.0 117.053864 2965.0 129.022324 292740.0 129.849991 2865.0 144.045044 18816.0 145.053238 12969.0 158.060791 283682.0 159.06868 29305.0 161.048264 6365.0 171.068665 84961.0 172.076324 11756.0 173.048035 56392.0 174.055542 7089.0 186.043335 44621.0 188.035568 23426.0 188.095169 6344.0 190.050201 3109.0 191.05928 13637.0 198.043732 45210.0 204.990845 3727.0 208.807175 4240.0 208.826279 6201.0 231.040939 32512.0 247.099152 3348.0 262.123749 80044.0 279.149689 17786.0 282.978455 3468.0 321.696136 3218.0 358.120361 2814600.0 382.977417 4447.0 396.499603 3848.0 413.199463 4930.0 428.976715 25624.0 431.638763 3458.0 448.983459 71293.0 449.175049 2039329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105501 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[d]1,3-dioxolan-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-on e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)c(OC)c1OC INCHI=InChI=1S/C19H18O6/c1-21-16-9-5-12(18(22-2)19(16)23-3)4-7-14(20)13-6-8-15-17(10-13)25-11-24-15/h4-10H,11H2,1-3H3/b7-4+ INCHIAUX=FSIMGKYEOKOUSI-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105501 SCANS=3067 53.039108 95263.0 54.55344 43952.0 68.026047 468229.0 76.031372 63437.0 77.038857 82243.0 79.018211 417078.0 79.054604 311647.0 81.033623 58061.0 91.054642 81174.0 92.025574 495989.0 93.6521 51506.0 95.049316 224817.0 96.020691 99300.0 103.054176 1429435.0 105.069473 414840.0 107.049393 453461.0 111.044403 115943.0 118.041138 122076.0 121.064743 5200480.0 125.059723 4620598.0 131.049088 1794811.0 133.0289 123867.0 133.064713 986096.0 135.044037 112786096.0 146.035919 365183.0 149.059723 3373947.0 153.054855 323951.0 159.054993 67182.0 161.059692 111460416.0 163.074921 555790.0 177.054016 375879.0 181.048874 369042.0 183.065018 2132672.0 192.041077 81543.0 195.065018 295920.0 205.049698 223811.0 209.044327 1034668.0 220.036392 1430686.0 235.059692 1492371.0 255.063721 70807.0 269.078918 64122.0 300.100098 56522.0 301.106384 11644456.0 310.082245 98698.0 312.094757 95048.0 313.105499 66409.0 343.116913 22876144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105502 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[d]1,3-dioxolan-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-on e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)c(OC)c1OC INCHI=InChI=1S/C19H18O6/c1-21-16-9-5-12(18(22-2)19(16)23-3)4-7-14(20)13-6-8-15-17(10-13)25-11-24-15/h4-10H,11H2,1-3H3/b7-4+ INCHIAUX=FSIMGKYEOKOUSI-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105502 SCANS=3068 50.54961 2559.0 79.793793 2728.0 84.959106 3124.0 157.934067 3047.0 210.232422 2832.0 224.453674 2616.0 224.939865 3297.0 235.07518 12161.0 236.078217 48687.0 298.047241 3514.0 309.038879 14306.0 311.091156 51828.0 318.92807 3182.0 320.065704 13417.0 323.058655 2634.0 324.061279 28167.0 327.046539 19900.0 333.072052 16366.0 335.08783 54015.0 341.067871 32989.0 342.072418 212964.0 350.07486 5981.0 351.085114 20055.0 359.07959 12949.0 360.032166 6825.0 360.082855 97022.0 364.08432 3164.0 365.098877 1908404.0 378.092834 13231.0 383.107635 28451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105503 PEPMASS=276.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=physostigmine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C INCHI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 INCHIAUX=PIJVFDBKTWXHHD-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105503 SCANS=3069 50.31316 3397.0 58.065571 65339.0 58.21793 3375.0 96.494049 3557.0 104.28643 4163.0 124.111511 4517.0 134.09613 6040.0 146.061356 14858.0 147.067215 101907.0 154.668091 4235.0 160.076538 7669.0 160.7677 5280.0 160.783081 3740.0 161.083313 81666.0 162.091141 7724251.0 173.083267 4963.0 176.10675 1501947.0 188.106689 459243.0 208.882797 25289.0 219.112473 9007925.0 219.953537 4794.0 226.893845 43531.0 232.180557 19141.0 233.127975 961807.0 234.949097 4930.0 245.127762 309876.0 250.188812 4537.0 252.872269 83574.0 275.888763 8190.0 276.170044 754758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105504 PEPMASS=298.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=physostigmine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C INCHI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 INCHIAUX=PIJVFDBKTWXHHD-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105504 SCANS=3070 54.319 2285.0 68.806267 2147.0 71.568657 2114.0 73.772186 2039.0 73.93692 2153.0 104.298561 2334.0 121.520943 1956.0 135.967087 2161.0 136.219391 2328.0 141.795609 2236.0 247.805237 2445.0 298.152344 815520.0 298.187347 46527.0 315.884766 4189.0 316.162415 86102.0 316.203247 3123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105505 PEPMASS=386.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-({2-[4-(tert-butyl)phenoxy]ethyl}amino)-1,3,7-trimethyl-1,3,7-trihydropurine -2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C20H27N5O3/c1-20(2,3)13-7-9-14(10-8-13)28-12-11-21-18-22-16-15(23(18)4)17(26)25(6)19(27)24(16)5/h7-10H,11-12H2,1-6H3,(H,21,22) INCHIAUX=SUOUIEPQRFXQHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105505 SCANS=3071 57.070339 346380.0 59.215481 3999.0 82.040443 4430.0 83.060539 124890.0 92.360703 3716.0 92.739182 4296.0 93.070007 4962.0 94.03981 9455.0 107.527153 5132.0 107.569618 3613.0 110.071281 100017.0 111.055153 202637.0 121.064987 51135.0 136.074448 9219.0 151.061676 43983.0 151.097565 80082.0 152.044006 4639.0 152.068695 7298.0 157.945572 4396.0 164.06897 34342.0 168.076553 230090.0 174.103455 5378.0 177.126923 23469.0 179.092545 1640026.0 181.071686 26609.0 207.088196 6677.0 208.082504 322135.0 209.090408 693546.0 210.097977 75521.0 221.090866 22762.0 222.098938 24999.0 230.165131 30398.0 236.11377 3072135.0 237.120895 30992.0 245.139511 21742.0 273.134216 45646.0 301.200562 39713.0 329.195709 65614.0 330.155334 1202461.0 371.194885 23875.0 384.264954 5014.0 386.217926 14612526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105506 PEPMASS=384.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-({2-[4-(tert-butyl)phenoxy]ethyl}amino)-1,3,7-trimethyl-1,3,7-trihydropurine -2,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C20H27N5O3/c1-20(2,3)13-7-9-14(10-8-13)28-12-11-21-18-22-16-15(23(18)4)17(26)25(6)19(27)24(16)5/h7-10H,11-12H2,1-6H3,(H,21,22) INCHIAUX=SUOUIEPQRFXQHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105506 SCANS=3072 59.90134 3085.0 66.746361 3815.0 86.418777 3358.0 95.372307 2745.0 112.985687 78580.0 121.287277 3698.0 133.066101 12995.0 136.220108 3071.0 149.097321 5679070.0 180.972885 16074.0 228.983688 2919.0 248.959839 32931.0 369.179962 3425.0 384.204712 2490920.0 384.977997 3952.0 734.674866 3452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105507 PEPMASS=430.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-({2-[4-(tert-butyl)phenoxy]ethyl}amino)-1,3,7-trimethyl-1,3,7-trihydropurine -2,6-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C20H27N5O3/c1-20(2,3)13-7-9-14(10-8-13)28-12-11-21-18-22-16-15(23(18)4)17(26)25(6)19(27)24(16)5/h7-10H,11-12H2,1-6H3,(H,21,22) INCHIAUX=SUOUIEPQRFXQHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105507 SCANS=3073 56.706539 2382.0 73.963921 2208.0 75.347603 2279.0 92.390266 2549.0 104.300781 3150.0 125.194702 2625.0 149.097321 426206.0 196.236069 2441.0 211.135422 3560.0 384.204681 368977.0 429.986084 3269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105508 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nalidixic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105508 SCANS=3074 66.749603 2380.0 73.961342 2280.0 180.705322 2840.0 187.049713 30515.0 190.415665 2167.0 205.060333 35745.0 209.948807 2484.0 215.081299 56498.0 233.09169 877535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105509 PEPMASS=255.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nalidixic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105509 SCANS=3075 58.954891 2964.0 66.74131 2844.0 70.220741 1974.0 73.951469 2610.0 75.934349 2092.0 137.502747 2620.0 148.744659 2495.0 150.886169 2555.0 154.048889 2183.0 174.449066 2615.0 211.084045 3686.0 213.923126 2687.0 226.895813 2244.0 255.073547 1217086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105510 PEPMASS=215.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nalidixic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105510 SCANS=3076 68.136528 2948.0 74.096687 16106.0 84.959892 5028.0 104.049561 4039.0 105.729607 3531.0 116.052353 4289.0 131.060394 19117.0 136.224945 3657.0 143.060532 5525.0 144.081421 4449.0 145.075989 18821.0 156.080582 40760.0 158.926773 3223.0 159.055145 195613.0 159.091232 12447.0 173.107117 4389.0 187.050049 1541299.0 187.085571 138512.0 205.060638 2484909.0 215.081039 298039.0 215.120102 17369.0 218.068283 3292.0 233.091751 5942265.0 234.096054 3139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105511 PEPMASS=231.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nalidixic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105511 SCANS=3077 62.395222 2044.0 73.490303 2098.0 92.396667 3425.0 100.920631 2319.0 104.305412 2607.0 140.959824 20798.0 154.810471 2092.0 156.955002 23274.0 159.055695 44247.0 171.026764 2339.0 184.94986 230705.0 187.085754 3009.0 200.226196 2180.0 202.961288 9138.0 203.045746 261384.0 230.956406 9604.0 231.077438 10832.0 231.142197 2727.0 486.203247 2318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105512 PEPMASS=359.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-ethylpyrazol-3-yl]-N-propylc arboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1nn(CC)cc1N=C(O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H22N4O4/c1-3-7-19-18(24)16-13(11-22(4-2)21-16)20-17(23)12-5-6-14-15(10-12)26-9-8-25-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,24)(H,20,23) INCHIAUX=PEGOMQJXABTBGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105512 SCANS=3078 50.757301 2599.0 53.31102 2889.0 54.772419 2746.0 60.081089 17667.0 79.054359 3938.0 89.464104 3470.0 107.013138 9107.0 119.694794 2921.0 124.101486 3122.0 137.081818 6453.0 163.038696 2815032.0 164.045105 133856.0 179.128723 36969.0 182.055725 96060.0 228.600967 3218.0 256.10849 5321.0 271.082397 5553.0 272.065033 3648.0 284.102356 15657.0 299.113342 65996.0 300.097137 1370640.0 341.160034 609371.0 359.170471 1596425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105513 PEPMASS=381.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-ethylpyrazol-3-yl]-N-propylc arboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1nn(CC)cc1N=C(O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H22N4O4/c1-3-7-19-18(24)16-13(11-22(4-2)21-16)20-17(23)12-5-6-14-15(10-12)26-9-8-25-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,24)(H,20,23) INCHIAUX=PEGOMQJXABTBGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105513 SCANS=3079 54.40472 2788.0 54.947941 2914.0 58.265759 2917.0 73.963074 2715.0 77.410919 2810.0 110.841057 3030.0 114.731949 2909.0 117.424423 2784.0 121.062263 2767.0 130.769897 3044.0 136.074951 3513.0 149.059372 35350.0 150.091141 87543.0 161.059311 93701.0 168.95079 3086.0 187.074921 3719.0 189.054184 245472.0 189.09874 4909.0 190.10939 49754.0 191.06842 5368.0 191.117752 38614.0 192.12265 18955.0 193.133209 188602.0 209.32402 3481.0 209.343018 5073.0 219.112335 55264.0 232.094437 5929.0 240.394638 2930.0 258.112 82188.0 303.204956 6787.0 338.137848 48013.0 381.14798 4340091.0 422.173279 6356.0 617.984863 2806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105514 PEPMASS=350.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-[(4-(2-pyridyl)piperazinyl)methyl]chromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C21H23N3O2/c1-15-11-16(2)21-17(13-20(25)26-18(21)12-15)14-23-7-9-24(10-8-23)19-5-3-4-6-22-19/h3-6,11-13H,7-10,14H2,1-2H3 INCHIAUX=MBAZKIWNBCSDPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105514 SCANS=3080 50.071869 3224.0 65.104767 3150.0 68.049767 5410.0 75.906288 3706.0 78.034286 8095.0 80.049423 6006.0 82.065277 21962.0 94.065498 24419.0 95.060402 438179.0 96.044388 59031.0 100.603691 3547.0 103.755219 3676.0 106.065247 5988.0 107.060379 23235.0 119.060112 53644.0 120.068153 21509.0 121.075897 4440834.0 130.064926 4234.0 130.111786 3481.0 131.085464 18865.0 132.067871 16784.0 135.091827 3815.0 143.085648 4380.0 145.075867 15509.0 145.100983 5422.0 147.091476 822574.0 148.086502 14271.0 149.107285 28528.0 155.122314 3441.0 159.080215 380139.0 161.094696 52946.0 162.102356 91116.0 163.110306 25071.0 164.118073 20979.0 175.075043 146511.0 175.111282 5882.0 176.118164 33381.0 185.096542 4619.0 187.075256 109544.0 187.112015 13653.0 188.106506 8186.0 189.090698 16664.0 202.122711 19651.0 213.091217 14770.0 230.117111 616163.0 256.132965 71660.0 283.776917 3886.0 307.143158 130333.0 322.190857 5837.0 332.175049 22448.0 350.185486 8988147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105515 PEPMASS=301.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3,4-dihydronaphthalen-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc3c(c2)OCO3)CCc2ccccc21 INCHI=InChI=1S/C18H14O3/c19-18-14(7-6-13-3-1-2-4-15(13)18)9-12-5-8-16-17(10-12)21-11-20-16/h1-5,8-10H,6-7,11H2/b14-9+ INCHIAUX=ZSWFGLVDMKTZIO-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105515 SCANS=3081 54.390732 2491.0 61.190849 2804.0 65.87471 2397.0 66.287354 2191.0 92.36631 3730.0 109.044693 14608.0 116.605453 2581.0 119.049026 3982.0 123.024117 417155.0 147.044067 13102.0 149.039764 59630.0 151.039352 3236.0 173.07634 2499.0 175.039719 18469.0 179.033539 3342.0 183.061142 2587.0 190.026016 4864.0 205.029892 2900.0 205.049911 40608.0 215.087677 8944.0 229.065262 3834.0 241.065186 2459.0 243.08136 23352.0 259.076416 85950.0 269.061462 3288.0 271.077209 11207.0 273.092957 2681.0 283.075897 13643.0 301.086731 1103027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105516 PEPMASS=313.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(2-fluorophenyl)methyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F INCHI=InChI=1S/C18H17FN2O2/c19-15-7-3-1-5-12(15)10-21-17(18(22)23)9-13-11-20-16-8-4-2-6-14(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23) INCHIAUX=OROPHBKWSINRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105516 SCANS=3082 57.132179 3100.0 82.396553 3712.0 83.029228 4855.0 84.960182 3709.0 91.054253 46464.0 109.044769 1382218.0 115.054253 8333.0 117.057297 16542.0 118.064919 102369.0 118.645767 5718.0 126.071693 36738.0 128.049561 3837.0 130.054749 7182.0 130.064926 127416.0 131.073944 4344.0 132.080704 3735963.0 136.20285 4866.0 142.065002 20175.0 143.07312 19402.0 143.094193 4179.0 144.044113 8547.0 144.080688 344764.0 146.059952 1841023.0 149.023102 21224.0 158.083588 19297.0 159.09169 18968.0 160.075668 21613.0 170.05957 101203.0 182.06102 773125.0 187.404175 7630.0 188.070374 6893214.0 188.741119 6577.0 202.106354 4171.0 224.086273 21959.0 226.102066 22414.0 230.889969 5481.0 236.086761 77514.0 238.100235 5545.0 240.117432 40902.0 248.900177 32150.0 250.10054 26260.0 252.117798 5602.0 254.096909 70819.0 266.910828 15876.0 267.129028 219703.0 278.096222 6843.0 296.107574 431671.0 313.134033 4916525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105517 PEPMASS=311.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(2-fluorophenyl)methyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F INCHI=InChI=1S/C18H17FN2O2/c19-15-7-3-1-5-12(15)10-21-17(18(22)23)9-13-11-20-16-8-4-2-6-14(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23) INCHIAUX=OROPHBKWSINRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105517 SCANS=3083 62.316399 1982.0 65.387466 2056.0 71.953011 2259.0 72.004372 5344.0 72.008926 130008.0 92.383507 2170.0 92.389603 2803.0 94.465927 2399.0 109.046066 30888.0 116.050682 44584.0 136.218582 2539.0 142.065826 4188.0 146.961365 22261.0 157.077103 5212.0 160.03949 3154.0 162.056107 12554.0 174.956253 215742.0 242.94368 33008.0 311.12027 477082.0 418.114502 2909.0 434.016724 2538.0 464.4953 2466.0 572.819397 2462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105518 PEPMASS=335.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(2-fluorophenyl)methyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F INCHI=InChI=1S/C18H17FN2O2/c19-15-7-3-1-5-12(15)10-21-17(18(22)23)9-13-11-20-16-8-4-2-6-14(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23) INCHIAUX=OROPHBKWSINRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105518 SCANS=3084 82.394463 2532.0 92.374741 2967.0 104.283432 3284.0 110.179787 2967.0 118.652946 2728.0 128.925949 2867.0 160.05307 40843.0 164.173965 2696.0 178.064255 20333.0 182.057587 62182.0 188.935104 2594.0 204.043045 452654.0 210.052277 86518.0 212.652252 2733.0 311.718964 2756.0 335.116211 1685125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105519 PEPMASS=357.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(2-fluorophenyl)methyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F INCHI=InChI=1S/C18H17FN2O2/c19-15-7-3-1-5-12(15)10-21-17(18(22)23)9-13-11-20-16-8-4-2-6-14(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23) INCHIAUX=OROPHBKWSINRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105519 SCANS=3085 60.114441 1914.0 63.42635 2124.0 64.600563 2095.0 72.008888 9411.0 74.408546 1998.0 92.390709 3212.0 95.229782 2165.0 113.561058 2369.0 116.050636 2662.0 131.113632 2205.0 184.737427 1987.0 204.630478 2779.0 311.120422 70844.0 312.843048 3365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105520 PEPMASS=285.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-[(2-fluorophenyl)methoxy]-4-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OCc3ccccc3F)ccc12 INCHI=InChI=1S/C17H13FO3/c1-11-8-17(19)21-16-9-13(6-7-14(11)16)20-10-12-4-2-3-5-15(12)18/h2-9H,10H2,1H3 INCHIAUX=UAOGUGZBMPTXGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105520 SCANS=3086 52.232342 3206.0 57.013859 3609.0 70.037262 2961.0 70.082527 2776.0 74.580643 3114.0 80.948051 7211.0 83.029411 18266.0 109.044701 4252254.0 118.668427 4427.0 148.051727 24135.0 150.071182 7618.0 176.046356 186009.0 189.054276 18891.0 208.129379 13600.0 211.091492 6862.0 216.305634 3487.0 229.102402 5159.0 239.086136 6704.0 240.231766 13525.0 257.096619 136688.0 284.082214 4969.0 285.091492 7743771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105521 PEPMASS=307.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-[(2-fluorophenyl)methoxy]-4-methylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OCc3ccccc3F)ccc12 INCHI=InChI=1S/C17H13FO3/c1-11-8-17(19)21-16-9-13(6-7-14(11)16)20-10-12-4-2-3-5-15(12)18/h2-9H,10H2,1H3 INCHIAUX=UAOGUGZBMPTXGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105521 SCANS=3087 51.598301 2437.0 51.877731 2322.0 60.074829 2298.0 68.595238 2152.0 73.965782 2458.0 83.636681 2363.0 90.97683 3886.0 91.054207 22552.0 92.058022 2524.0 122.40863 2354.0 279.149445 2526.0 307.073242 316371.0 307.185974 10829.0 307.22406 24622.0 325.084076 14099.0 348.098785 26140.0 402.080353 2486.0 420.58371 2214.0 420.91684 2242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105522 PEPMASS=283.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-[(2-fluorophenyl)methoxy]-4-methylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OCc3ccccc3F)ccc12 INCHI=InChI=1S/C17H13FO3/c1-11-8-17(19)21-16-9-13(6-7-14(11)16)20-10-12-4-2-3-5-15(12)18/h2-9H,10H2,1H3 INCHIAUX=UAOGUGZBMPTXGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105522 SCANS=3088 61.113129 1910.0 63.58226 2207.0 64.78508 2024.0 66.752617 2121.0 77.995117 2330.0 82.165413 2299.0 87.6436 2184.0 92.391327 2327.0 104.303627 2700.0 112.251823 2271.0 112.985626 3309.0 133.954224 2753.0 151.166306 2694.0 208.899185 5990.0 216.989044 3649.0 235.077347 2129.0 237.878281 2726.0 248.048187 9875.0 254.985092 7605.0 263.07135 248678.0 282.980713 185750.0 283.077545 305164.0 303.239899 5071.0 354.465973 2437.0 429.916931 2553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105523 PEPMASS=422.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dimethoxy-4-(morpholin-4-ylthioxomethyl)phenyl 2-chlorobenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccccc1Cl INCHI=InChI=1S/C20H20ClNO5S/c1-24-16-11-13(19(28)22-7-9-26-10-8-22)12-17(25-2)18(16)27-20(23)14-5-3-4-6-15(14)21/h3-6,11-12H,7-10H2,1-2H3 INCHIAUX=SVHQWHSBTPUXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105523 SCANS=3089 62.842079 3720.0 66.736504 2932.0 67.537247 2802.0 86.006081 53438.0 87.000183 3626.0 88.16774 2975.0 104.273987 3073.0 130.031982 104643.0 136.197845 3485.0 138.994507 2051264.0 154.971542 65145.0 157.005096 10991.0 213.591873 3019.0 252.068863 6881.0 288.045441 3557.0 335.013245 154337.0 422.081726 3042115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105524 PEPMASS=444.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dimethoxy-4-(morpholin-4-ylthioxomethyl)phenyl 2-chlorobenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccccc1Cl INCHI=InChI=1S/C20H20ClNO5S/c1-24-16-11-13(19(28)22-7-9-26-10-8-22)12-17(25-2)18(16)27-20(23)14-5-3-4-6-15(14)21/h3-6,11-12H,7-10H2,1-2H3 INCHIAUX=SVHQWHSBTPUXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105524 SCANS=3090 72.937302 4290.0 90.947144 3540.0 92.101227 2651.0 92.365097 3480.0 104.272972 4011.0 193.523819 3035.0 243.071121 3160.0 281.805847 3335.0 337.402802 14755.0 403.359863 19397.0 411.866455 10986.0 412.364166 70199.0 420.87323 5875.0 421.369354 37984.0 423.374969 11533.0 423.873077 56835.0 433.390442 3465.0 444.063782 3021663.0 485.093811 4002.0 503.351257 3099.0 565.847656 3232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105525 PEPMASS=426.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-{[(1E)-2-(3-methoxyphenyl)-1-azaprop-1-enyl]amino}(4H-1,2,4-triazol-3-ylt hio))-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(C)=NNc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)c1 INCHI=InChI=1S/C20H19N5O4S/c1-12(13-4-3-5-15(8-13)27-2)22-23-19-21-20(25-24-19)30-10-16(26)14-6-7-17-18(9-14)29-11-28-17/h3-9H,10-11H2,1-2H3,(H2,21,23,24,25)/b22-12+ INCHIAUX=SOMGSGOZQKRXPR-WSDLNYQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105525 SCANS=3091 57.975109 70827.0 64.843674 18658.0 65.039139 30857.0 67.029587 18950.0 68.02597 32322.0 68.997459 35238.0 74.006027 18321.0 79.018211 28792.0 79.054733 36414.0 84.985786 6511019.0 87.985367 171946.0 89.038857 40048.0 91.054443 69046.0 92.392097 17265.0 94.041428 89178.0 95.049179 32586.0 99.00116 83684.0 102.000793 40814.0 104.303169 20731.0 107.048973 43500.0 109.064774 577972.0 114.183487 19630.0 115.399193 19759.0 117.034393 24473.0 117.057381 109160.0 118.065224 25943.0 119.049118 316995.0 120.081322 75746.0 121.028763 30760.0 122.036346 25952.0 122.072647 16936.0 123.044006 43429.0 125.059822 292221.0 126.996193 120123.0 129.022964 532257.0 129.032715 27540.0 132.068344 76023.0 133.028458 81396.0 133.052353 325781.0 133.064835 261788.0 134.036728 26998.0 134.060135 142008.0 135.044144 943106.0 135.054291 36192.0 135.068069 31034.0 135.079407 25863.0 136.075775 279953.0 144.03392 82994.0 145.039993 90207.0 146.060455 84441.0 147.044098 2539618.0 147.067886 325362.0 148.039551 407533.0 148.063522 189347.0 148.075638 3265509.0 148.99472 39025.0 149.006454 482593.0 149.023346 6134928.0 149.083527 449437.0 150.091354 17350612.0 151.063019 111780.0 157.018417 128015.0 158.060089 110607.0 160.075867 29835.0 161.047424 30359.0 161.071136 301479.0 162.031403 87960.0 163.038818 534356.0 163.086548 864465.0 164.046616 909720.0 165.000427 96427.0 165.054626 1254194.0 167.016479 118401.0 170.44635 19951.0 172.062943 177782.0 173.070526 241940.0 175.050186 2679531.0 176.03569 22415.0 178.008224 21259.0 179.016159 357201.0 188.081879 524364.0 188.100296 25221.0 189.089996 24499.0 190.031342 36676.0 195.009628 22981.0 197.026947 77313.0 200.067657 33384.0 202.097595 33621.0 204.035507 25535.0 205.10759 178427.0 206.499603 21734.0 207.011154 123109.0 213.076889 31449.0 214.084457 96434.0 215.093201 572673.0 217.04393 35330.0 217.072296 33955.0 222.021805 114240.0 230.037598 29395.0 230.104126 441755.0 231.046356 244305.0 231.111359 63489.0 232.054504 24324.0 232.118683 25134.0 235.016922 92284.0 235.065186 69608.0 239.048721 179510.0 244.041992 25419.0 245.047867 326137.0 246.056229 392341.0 249.032654 201663.0 250.050995 31394.0 259.06488 687461.0 262.074341 180389.0 263.085449 42714.0 276.092529 25832.0 277.042297 26980.0 278.046875 368419.0 279.054932 197776.0 287.05896 246542.0 304.086151 586098.0 377.070129 22378.0 394.073669 21611.0 409.09549 721877.0 426.122711 58584908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105526 PEPMASS=424.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-{[(1E)-2-(3-methoxyphenyl)-1-azaprop-1-enyl]amino}(4H-1,2,4-triazol-3-ylt hio))-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(C)=NNc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)c1 INCHI=InChI=1S/C20H19N5O4S/c1-12(13-4-3-5-15(8-13)27-2)22-23-19-21-20(25-24-19)30-10-16(26)14-6-7-17-18(9-14)29-11-28-17/h3-9H,10-11H2,1-2H3,(H2,21,23,24,25)/b22-12+ INCHIAUX=SOMGSGOZQKRXPR-WSDLNYQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105526 SCANS=3092 52.74625 2506.0 53.756771 2074.0 57.975231 208603.0 62.113762 2176.0 66.009407 5708.0 71.170029 2330.0 75.058693 2643.0 104.316139 2461.0 112.992912 106603.0 153.837326 2703.0 167.956375 2392.0 195.012863 9921.0 228.089172 12602.0 230.104614 2940.0 246.043839 4148.0 261.069061 51720.0 276.031952 43282.0 291.055573 3117.0 424.108826 135668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105527 PEPMASS=448.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-{[(1E)-2-(3-methoxyphenyl)-1-azaprop-1-enyl]amino}(4H-1,2,4-triazol-3-ylt hio))-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(C)=NNc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)c1 INCHI=InChI=1S/C20H19N5O4S/c1-12(13-4-3-5-15(8-13)27-2)22-23-19-21-20(25-24-19)30-10-16(26)14-6-7-17-18(9-14)29-11-28-17/h3-9H,10-11H2,1-2H3,(H2,21,23,24,25)/b22-12+ INCHIAUX=SOMGSGOZQKRXPR-WSDLNYQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105527 SCANS=3093 53.201679 3324.0 53.97731 3207.0 64.493279 3463.0 65.456367 3466.0 65.532112 3287.0 73.969223 4118.0 81.748299 3288.0 82.413887 4100.0 85.973534 3803.0 89.46907 3169.0 90.450378 4160.0 96.911018 3472.0 106.024712 7270.0 119.032516 15486.0 136.989288 14430.0 143.010239 36860.0 149.215683 3933.0 151.004929 201984.0 156.041519 13478.0 172.073563 48812.0 186.028748 574677.0 191.023666 4086.0 204.038361 6451.0 212.476242 3509.0 215.824493 5114.0 216.993561 4915.0 218.018616 589960.0 227.055573 7247.0 236.030106 8225.0 239.05423 4735.0 244.003708 355267.0 259.044617 5412.0 267.047302 33837.0 272.033325 49381.0 285.067444 6237.0 300.028595 1628882.0 313.55127 3751.0 400.512085 3778.0 433.083832 4960.0 447.09433 6061.0 448.10495 10592554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105528 PEPMASS=470.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-{[(1E)-2-(3-methoxyphenyl)-1-azaprop-1-enyl]amino}(4H-1,2,4-triazol-3-ylt hio))-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)ethan-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(C)=NNc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)c1 INCHI=InChI=1S/C20H19N5O4S/c1-12(13-4-3-5-15(8-13)27-2)22-23-19-21-20(25-24-19)30-10-16(26)14-6-7-17-18(9-14)29-11-28-17/h3-9H,10-11H2,1-2H3,(H2,21,23,24,25)/b22-12+ INCHIAUX=SOMGSGOZQKRXPR-WSDLNYQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105528 SCANS=3094 57.975231 23823.0 82.423569 3095.0 92.405861 2639.0 96.469933 2539.0 112.992928 10638.0 165.80986 2642.0 209.67067 10930.0 261.070099 3397.0 276.032745 4456.0 297.904572 3154.0 424.108978 51527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105529 PEPMASS=291.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=H-PHE-BETANA CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1 INCHIAUX=QUOLUWPVABJBKU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105529 SCANS=3095 60.529461 4093.0 63.677021 2950.0 68.140251 3723.0 70.965073 3805.0 77.039093 7695.0 91.053886 25811.0 93.069862 51256.0 103.054199 120356.0 104.275513 4859.0 105.069817 18036.0 119.741867 21273.0 120.080704 14235915.0 120.421204 23358.0 142.064697 7706.0 144.080475 151479.0 183.067383 6299.0 232.113266 4166.0 246.125824 4454.0 274.122009 20557.0 291.14856 924665.0 294.59494 3236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105530 PEPMASS=313.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=H-PHE-BETANA CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1 INCHIAUX=QUOLUWPVABJBKU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105530 SCANS=3096 73.949722 4211.0 80.896599 3473.0 91.054291 39572.0 92.37545 3529.0 97.319481 2949.0 136.203079 2757.0 149.023346 13512.0 151.03801 5200.0 152.042068 5193.0 192.910538 4076.0 222.076431 12742.0 248.900772 14461.0 266.909698 11124.0 298.112976 6596.0 312.124695 6090.0 313.130493 9492211.0 331.142395 4052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105531 PEPMASS=325.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=H-PHE-BETANA CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1 INCHIAUX=QUOLUWPVABJBKU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105531 SCANS=3097 68.760918 2091.0 69.166313 2045.0 70.488007 2123.0 71.014053 2365.0 104.293541 2802.0 115.646133 2064.0 119.028732 2231.0 122.433983 2310.0 143.390335 2440.0 143.67952 2396.0 149.520447 2224.0 174.956635 2835.0 179.167145 2289.0 193.860321 2422.0 210.250031 4100.0 230.337387 2708.0 257.137299 2708.0 278.854675 3673.0 309.107574 2668.0 310.116577 8011.0 325.138336 88507.0 325.177521 3050.0 383.494324 2572.0 573.463989 2663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105532 PEPMASS=289.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=H-PHE-BETANA CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1 INCHIAUX=QUOLUWPVABJBKU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105532 SCANS=3098 56.63332 2072.0 79.489723 2420.0 87.958687 2008.0 95.223808 2690.0 118.660217 2382.0 142.066147 49946.0 158.978363 3625.0 163.836899 2389.0 174.955902 3713.0 197.071838 62488.0 210.732132 2161.0 217.10141 10648.0 272.108215 48360.0 289.134613 392545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105533 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methoxy-4-(2-oxo-2-piperidylethoxy)benzaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OCC(=O)N1CCCCC1 INCHI=InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3 INCHIAUX=QERYIRKWVQKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105533 SCANS=3099 56.049911 43646.0 57.057789 166013.0 58.041828 13549.0 60.044819 126476.0 60.048229 6578.0 66.399147 3639.0 69.05806 5065.0 69.070251 66477.0 70.065498 433906.0 71.028259 3535.0 73.052559 5708.0 84.081001 924919.0 85.052353 70863.0 85.08886 69766.0 86.060257 22598.0 86.096626 881648.0 88.708633 3359.0 91.054176 4196.0 98.05999 18467.0 98.096458 420184.0 99.067848 155806.0 100.112579 4299.0 104.300377 3301.0 105.033653 8512.0 109.064796 18675.0 112.075653 1175377.0 118.673851 5900.0 122.036018 3697.0 126.091293 2737290.0 127.099068 614056.0 133.027878 41409.0 137.059692 142156.0 150.030823 14926.0 152.045975 4541.0 153.054321 80679.0 165.054474 330699.0 183.065491 6298.0 193.049347 288240.0 193.865448 3917.0 204.552963 3967.0 213.923019 18498.0 218.116226 3665.0 231.933807 5488.0 246.111221 6158.0 247.120987 4504.0 249.134705 5945.0 249.574554 25017.0 250.073044 6599.0 250.14296 58472.0 257.082733 25430.0 257.585114 15562.0 258.577942 6589.0 266.089905 41500.0 266.590576 13893.0 276.943298 8518.0 277.599487 7142.0 278.138245 10674959.0 279.342194 4682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105534 PEPMASS=300.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methoxy-4-(2-oxo-2-piperidylethoxy)benzaldehyde CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OCC(=O)N1CCCCC1 INCHI=InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3 INCHIAUX=QERYIRKWVQKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105534 SCANS=3100 50.481461 3138.0 88.568398 3110.0 88.729424 2613.0 94.008507 2876.0 106.062576 38292.0 159.041794 3842.0 174.027252 4175.0 194.160767 3095.0 209.978058 5568.0 215.031143 22210.0 262.626587 3231.0 271.115692 6189.0 272.126404 3012.0 276.897614 10990.0 285.097565 17701.0 300.120087 11399065.0 301.479248 4536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105535 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Hyoscyamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105535 SCANS=3101 53.37711 3653.0 58.065498 3236.0 67.054749 22918.0 70.06562 7444.0 73.949219 3243.0 82.065407 22617.0 83.073227 5451.0 86.56707 3633.0 91.054466 55243.0 92.371223 4548.0 93.070053 685606.0 93.653427 3722.0 95.085449 32869.0 96.08094 19039.0 98.096588 12825.0 109.088547 4769.0 121.064934 26278.0 124.112167 3283780.0 125.119911 54722.0 140.107391 4088.0 142.122192 35437.0 157.109543 8369.0 163.855759 3747.0 214.160599 6290.0 242.154648 4433.0 260.164642 79524.0 288.897064 17230.0 290.174774 12482932.0 291.460693 18978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105536 PEPMASS=339.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetylamino)methyl]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cccc(CN=C(O)CN2CCc3ccccc3C2)c1 INCHI=InChI=1S/C20H22N2O3/c1-25-20(24)17-8-4-5-15(11-17)12-21-19(23)14-22-10-9-16-6-2-3-7-18(16)13-22/h2-8,11H,9-10,12-14H2,1H3,(H,21,23) INCHIAUX=GVJLOTRZPUPBJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105536 SCANS=3102 53.252449 12557.0 53.255169 9939.0 57.56657 3893.0 66.743652 4286.0 88.125877 4559.0 91.053978 23479.0 92.378937 4463.0 103.053711 5871.0 105.069801 65384.0 115.053413 16773.0 117.069382 108741.0 119.048553 28025.0 119.085213 110554.0 129.06926 23786.0 130.064087 7891.0 131.072632 64125.0 132.080811 5365.0 134.096466 5026.0 144.080399 89269.0 145.63353 6536.0 146.095963 19345434.0 149.059235 213495.0 178.084702 48479.0 189.102615 40323.0 221.09082 55491.0 235.107117 22915.0 294.144562 7014.0 307.143829 122566.0 316.031464 8186.0 337.158478 5473.0 339.169037 19822698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105537 PEPMASS=361.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetylamino)methyl]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cccc(CN=C(O)CN2CCc3ccccc3C2)c1 INCHI=InChI=1S/C20H22N2O3/c1-25-20(24)17-8-4-5-15(11-17)12-21-19(23)14-22-10-9-16-6-2-3-7-18(16)13-22/h2-8,11H,9-10,12-14H2,1H3,(H,21,23) INCHIAUX=GVJLOTRZPUPBJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105537 SCANS=3103 55.790039 2931.0 92.382233 3554.0 104.290138 4018.0 109.019142 2882.0 130.499786 3004.0 165.587921 2637.0 215.401459 2944.0 261.091797 3080.0 284.547729 3066.0 359.385834 3550.0 361.151062 5271576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105538 PEPMASS=277.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydromethysticin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1 INCHI=InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1 INCHIAUX=RSIWXFIBHXYNFM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105538 SCANS=3104 51.023602 5532.0 53.039162 2955.0 55.01833 3055.0 59.049671 25231.0 65.023087 2808.0 67.054703 5145.0 71.0495 4205.0 72.45491 2862.0 77.039253 7158.0 79.054649 23876.0 81.070374 3686.0 83.324516 3519.0 85.06514 7160.0 92.384148 2988.0 94.041069 6091.0 95.049156 13901.0 96.056717 7383.0 103.0382 3130.0 103.054153 105365.0 104.282822 3723.0 105.033112 23071.0 109.064842 152301.0 111.0439 26375.0 111.080383 20900.0 115.055099 3259.0 123.044113 15011.0 127.074768 4680.0 129.054657 6371.0 131.04924 934332.0 135.044098 3743613.0 137.059769 98914.0 141.055191 13498.0 141.069778 24362.0 143.048996 27960.0 143.085907 4181.0 145.064667 3789.0 149.023529 20664.0 149.059845 12430.0 151.039688 5606.0 155.070145 142322.0 157.969757 3718.0 159.044327 40754.0 161.059769 3680504.0 169.064911 83663.0 171.080002 15181.0 173.059982 50587.0 175.076691 3572.0 177.054947 28406.0 177.070526 3040.0 185.05957 80232.0 187.038818 3566.0 187.075409 20986.0 197.059219 38683.0 199.075409 140305.0 201.053909 22890.0 201.091003 35779.0 203.070358 106017.0 211.075806 5952.0 215.069901 32642.0 216.078552 4236.0 217.049561 131985.0 217.085571 46176.0 227.070145 440760.0 229.085739 18015.0 231.101471 235023.0 235.093857 4842.0 241.086136 29555.0 245.080582 390268.0 247.096863 7458.0 259.09613 259371.0 277.106934 1240516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105539 PEPMASS=299.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydromethysticin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1 INCHI=InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1 INCHIAUX=RSIWXFIBHXYNFM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105539 SCANS=3105 60.95631 3165.0 71.614929 2830.0 76.32476 2992.0 79.668869 2627.0 82.393967 3347.0 94.40184 2697.0 115.223846 2889.0 125.820351 2952.0 212.952362 2652.0 264.908936 3321.0 297.749329 3775.0 299.088715 4678761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105540 PEPMASS=341.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2c(C)ccc(F)c12 INCHI=InChI=1S/C20H21FN2O2/c1-12-8-9-16(21)18-14(13(2)23-19(12)18)10-11-22-20(24)15-6-4-5-7-17(15)25-3/h4-9,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=CGPYXDJNJSGPLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105540 SCANS=3106 60.535419 3126.0 63.097141 3192.0 77.039101 14341.0 79.05452 23015.0 92.025963 17244.0 95.048897 4599.0 104.282837 6299.0 120.021027 4461.0 134.059814 7791.0 135.043976 7469883.0 152.07045 290818.0 152.084564 9295.0 164.087311 8024.0 168.077347 25609.0 170.095413 4331.0 174.090622 6649.0 175.078949 101225.0 178.086136 343410.0 189.094437 19110.0 189.427078 4502.0 190.102463 8023726.0 190.781067 4824.0 312.252808 4861.0 321.158569 7478.0 341.165466 4756157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105541 PEPMASS=363.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2c(C)ccc(F)c12 INCHI=InChI=1S/C20H21FN2O2/c1-12-8-9-16(21)18-14(13(2)23-19(12)18)10-11-22-20(24)15-6-4-5-7-17(15)25-3/h4-9,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=CGPYXDJNJSGPLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105541 SCANS=3107 53.039188 14707.0 54.027031 13821.0 72.76918 10255.0 74.572487 11924.0 79.0541 14358.0 81.07029 10771.0 90.976799 21909.0 101.986389 11669.0 118.652512 15593.0 122.03627 20932.0 126.030273 9822.0 155.069901 50466.0 158.964203 18153.0 165.054535 9786576.0 166.057709 328355.0 167.059723 304248.0 209.174957 17007.0 226.952148 12783.0 241.312912 13481.0 348.127716 18562.0 361.362671 60340.0 363.147308 51733712.0 364.946411 63152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105542 PEPMASS=339.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2c(C)ccc(F)c12 INCHI=InChI=1S/C20H21FN2O2/c1-12-8-9-16(21)18-14(13(2)23-19(12)18)10-11-22-20(24)15-6-4-5-7-17(15)25-3/h4-9,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=CGPYXDJNJSGPLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105542 SCANS=3108 59.840961 2294.0 62.773491 2088.0 73.797791 2485.0 73.95826 3065.0 77.645866 2465.0 136.039917 2743.0 136.216736 2835.0 150.055786 64250.0 172.041321 3181.0 254.986221 10117.0 279.335541 2438.0 298.975952 5367.0 318.982239 5501.0 324.091309 3826.0 338.987244 13693.0 339.151398 763304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105543 PEPMASS=330.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-[(3,5-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)c2cc(OC)cc(OC)c2)c1 INCHI=InChI=1S/C18H19NO5/c1-4-24-18(21)12-6-5-7-14(8-12)19-17(20)13-9-15(22-2)11-16(10-13)23-3/h5-11H,4H2,1-3H3,(H,19,20) INCHIAUX=IEVUSLIMAMJBDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105543 SCANS=3109 57.033901 44568.0 69.016228 3444.0 75.317741 3941.0 76.451187 3679.0 79.054817 3882.0 92.049339 5244.0 92.395714 3999.0 95.049263 4668.0 98.933327 3658.0 98.98439 4748.0 107.048866 4755.0 109.06488 22017.0 120.04435 80900.0 121.028427 57702.0 122.036072 61535.0 124.051773 392788.0 125.059509 22437.0 128.35257 4118.0 132.044235 4401.0 135.044022 14546.0 135.05455 6255.0 136.039505 42018.0 137.059433 56189.0 139.075195 919662.0 146.023361 45273.0 148.038361 3839.0 151.075439 6889.0 152.082825 4423.0 154.065216 4984.0 155.070007 477917.0 164.033951 167597.0 164.048615 7945.0 164.070694 26993.0 165.054398 3952342.0 167.106277 27412.0 168.081146 28265.0 169.064026 4466.0 177.066147 4707.0 178.085312 6791.0 182.059357 6315.0 186.090652 5712.0 192.065033 45437.0 193.085678 19022.0 196.075562 132460.0 197.084473 5769.0 198.051407 5682.0 199.06192 56247.0 200.070282 754222.0 206.058319 7062.0 209.047333 17088.0 210.091476 4888.0 213.077942 39496.0 214.086075 59360.0 223.063141 31419.0 224.070114 90776.0 225.077591 16310.0 228.101074 33044.0 238.084747 5111.0 241.072891 142288.0 242.080872 26358.0 256.095551 65850.0 257.106049 8897.0 258.111847 25501.0 268.058655 8468.0 284.091125 14630025.0 285.33255 5440.0 302.101593 1322047.0 312.121735 29570.0 329.14978 9623.0 330.13269 5764544.0 344.148163 111236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105544 PEPMASS=352.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-[(3,5-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)c2cc(OC)cc(OC)c2)c1 INCHI=InChI=1S/C18H19NO5/c1-4-24-18(21)12-6-5-7-14(8-12)19-17(20)13-9-15(22-2)11-16(10-13)23-3/h5-11H,4H2,1-3H3,(H,19,20) INCHIAUX=IEVUSLIMAMJBDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105544 SCANS=3110 54.131279 2803.0 55.62141 2969.0 101.062477 2710.0 118.684067 2903.0 136.244217 3287.0 209.677307 3119.0 209.696808 6057.0 227.900009 2910.0 249.862518 2872.0 335.784088 3105.0 337.092865 12131.0 352.114685 5152379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105545 PEPMASS=328.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-[(3,5-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)c2cc(OC)cc(OC)c2)c1 INCHI=InChI=1S/C18H19NO5/c1-4-24-18(21)12-6-5-7-14(8-12)19-17(20)13-9-15(22-2)11-16(10-13)23-3/h5-11H,4H2,1-3H3,(H,19,20) INCHIAUX=IEVUSLIMAMJBDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105545 SCANS=3111 67.018433 5288.0 68.81797 2417.0 72.131508 2325.0 75.254646 2280.0 84.621048 2315.0 85.076569 2697.0 88.674858 2762.0 92.050278 3499.0 92.402031 2430.0 95.007027 5296.0 95.013763 124099.0 96.805901 2528.0 96.993057 5522.0 107.184433 2592.0 110.001083 3652.0 111.009033 3405.0 118.696861 2311.0 123.00869 16859.0 131.708252 2718.0 137.060471 28834.0 138.032074 32700.0 162.020325 3106.0 164.071152 2332.0 190.051605 4914.0 190.711884 2914.0 191.946686 13541.0 226.087738 4547.0 241.07399 5993.0 256.097321 39915.0 300.086761 23244.0 312.086823 22855.0 313.095428 187928.0 328.119049 2361955.0 329.681122 4731.0 492.258148 2696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105546 PEPMASS=374.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-[(3,5-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)c2cc(OC)cc(OC)c2)c1 INCHI=InChI=1S/C18H19NO5/c1-4-24-18(21)12-6-5-7-14(8-12)19-17(20)13-9-15(22-2)11-16(10-13)23-3/h5-11H,4H2,1-3H3,(H,19,20) INCHIAUX=IEVUSLIMAMJBDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105546 SCANS=3112 66.749634 2507.0 74.618584 2545.0 77.43325 2109.0 82.423927 2702.0 92.405861 2785.0 93.583237 2664.0 208.110962 12732.0 230.472305 2765.0 255.329498 2372.0 313.09433 10560.0 328.118866 160821.0 333.980072 2449.0 373.979065 3132.0 427.015808 2330.0 427.082703 2641.0 519.689026 3003.0 604.888916 2909.0 626.781555 2478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105547 PEPMASS=341.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Yohimbinic acid monohydrate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18?/m0/s1 INCHIAUX=AADVZSXPNRLYLV-IQCVEUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105547 SCANS=3113 52.930889 6766.0 52.933128 4338.0 66.743797 4931.0 67.695663 4143.0 86.528954 4423.0 86.534813 5623.0 91.053886 5700.0 92.379623 5990.0 100.182487 3898.0 105.069069 4606.0 106.36496 4210.0 117.069656 62730.0 119.085228 24912.0 122.096207 20438.0 130.065186 49405.0 132.080566 21280.0 134.096237 39534.0 135.07991 6361.0 136.11174 7696.0 143.07309 19304.0 144.080597 9932844.0 146.095337 5713.0 148.111328 6322.0 152.106384 5406.0 158.096329 83438.0 162.090958 51823.0 163.074661 24343.0 169.087982 4161.0 170.097214 6655.0 178.086151 19967.0 179.033752 6464.0 180.101349 159530.0 184.096588 15158.0 192.100479 7531.0 196.096252 23752.0 198.112137 3226297.0 210.112015 596233.0 210.12912 9023.0 210.135864 6549.0 212.127365 26451.0 222.128723 6511.0 236.143951 5866.0 246.12822 4928.0 248.142548 36343.0 250.159073 4933.0 260.142151 20946.0 262.157257 9965.0 264.136566 6835.0 266.153534 21559.0 266.973785 4813.0 276.135712 7883.0 278.151154 7125.0 279.186859 27067.0 280.133087 10137.0 292.131775 41990.0 294.14917 86349.0 298.141357 10917.0 306.14975 34831.0 310.14563 36340.0 312.121002 8272.0 312.157593 142354.0 323.173523 24499.0 324.158661 97131.0 340.178955 8108.0 341.18512 27139400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105548 PEPMASS=339.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Yohimbinic acid monohydrate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18?/m0/s1 INCHIAUX=AADVZSXPNRLYLV-IQCVEUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105548 SCANS=3114 60.992741 69394.0 73.955231 3216.0 90.018372 3165.0 95.085663 3395.0 156.081787 4717.0 169.076401 31362.0 177.018906 59823.0 186.298309 3943.0 196.096909 5741.0 211.123062 23213.0 239.15538 6904.0 243.880432 5842.0 261.889984 19406.0 262.289642 3284.0 267.150513 18698.0 272.66275 3467.0 275.157135 5152.0 277.170807 1332585.0 293.165985 222232.0 295.181396 721264.0 321.160706 381666.0 337.542572 6067.0 339.171387 9652748.0 357.18161 8062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105549 PEPMASS=171.097 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Yohimbinic acid monohydrate CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18?/m0/s1 INCHIAUX=AADVZSXPNRLYLV-IQCVEUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105549 SCANS=3115 55.054729 2982.0 66.892151 1983.0 70.34726 1961.0 72.040337 3301.0 72.044693 63164.0 72.049118 2534.0 78.997437 4038.0 81.069168 2352.0 83.085907 15680.0 88.952766 54369.0 88.96875 2356.0 89.071053 118518.0 89.077248 4181.0 90.94799 2587.0 92.085701 2155.0 92.94973 2831.0 97.007751 18249.0 106.963051 8578.0 120.023903 13072.0 128.950455 14052.0 129.952408 4841.0 130.00766 28011.0 130.966064 2625.0 143.428711 2226.0 146.961121 4162.0 147.962936 3146.0 147.989258 3375.0 148.01825 39876.0 148.977737 2326.0 171.099014 406158.0 171.148972 190440.0 250.406082 2114.0 254.749542 2388.0 276.876038 2276.0 294.322723 2151.0 299.540924 2137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105550 PEPMASS=679.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Yohimbinic acid monohydrate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18?/m0/s1 INCHIAUX=AADVZSXPNRLYLV-IQCVEUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105550 SCANS=3116 56.888489 3709.0 60.992119 4318.0 73.958252 4343.0 79.007797 3201.0 79.283836 3865.0 92.384712 3746.0 104.296707 3569.0 111.481117 4274.0 117.583107 3510.0 124.222504 3273.0 156.088501 3273.0 181.139633 3746.0 196.684464 3097.0 208.473999 15329.0 277.171082 178591.0 293.165375 17794.0 295.181335 65235.0 321.160553 71254.0 339.171387 3106190.0 340.173462 23850.0 359.093292 3576.0 361.153992 14623.0 407.158813 114078.0 408.159882 8090.0 475.143921 24715.0 522.323547 3771.0 543.134399 46925.0 611.120178 4639.0 679.350952 406229.0 680.353882 5180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105551 PEPMASS=312.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14FNO3/c19-13-5-7-14(8-6-13)20-10-9-16(21)15-11-12-3-1-2-4-17(12)23-18(15)22/h1-8,11,20H,9-10H2 INCHIAUX=KZTIVVIFTOXOOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105551 SCANS=3117 55.154121 2264.0 63.301689 2377.0 69.336563 2443.0 74.39595 2938.0 96.037086 3769.0 97.04483 4248.0 116.23542 2707.0 124.055687 2190821.0 147.044128 12262.0 171.04393 50021.0 187.822418 2555.0 189.054443 627601.0 191.033997 10095.0 201.054367 56322.0 233.276398 2690.0 247.903748 2973.0 270.914673 3562.0 288.928131 23318.0 294.09198 44886.0 312.099792 35980.0 312.13739 4252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105552 PEPMASS=334.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14FNO3/c19-13-5-7-14(8-6-13)20-10-9-16(21)15-11-12-3-1-2-4-17(12)23-18(15)22/h1-8,11,20H,9-10H2 INCHIAUX=KZTIVVIFTOXOOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105552 SCANS=3118 55.153648 2708.0 60.532021 2965.0 61.990398 2183.0 70.467613 2918.0 73.601173 2302.0 82.390083 3248.0 89.43943 2507.0 96.484779 2347.0 109.812347 2742.0 121.558998 3003.0 124.202026 2586.0 154.882553 2462.0 197.02066 89080.0 211.036392 904127.0 223.036148 24765.0 229.046677 4033.0 252.063431 15050.0 266.950653 3287.0 288.796051 2421.0 332.514404 2744.0 334.084534 1503836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105553 PEPMASS=358.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-{[5-bromo-2-(2-methylpropoxy)phenyl]carbonylamino}acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cc(Br)ccc1OCC(C)C INCHI=InChI=1S/C15H20BrNO4/c1-4-20-14(18)8-17-15(19)12-7-11(16)5-6-13(12)21-9-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,17,19) INCHIAUX=KVSJYTKCRQSQBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105553 SCANS=3119 55.05471 115791.0 57.070309 63432.0 59.049591 1398196.0 60.062859 3057.0 73.947311 3420.0 78.11599 3293.0 79.766319 3067.0 82.73999 3041.0 92.371712 4740.0 101.491959 3231.0 104.070488 230611.0 108.728287 3077.0 118.041397 16570.0 118.648781 3108.0 130.077835 17521.0 131.851318 3383.0 132.056473 22640.0 133.028458 3507.0 133.064529 5143.0 134.036057 135160.0 148.088028 154845.0 158.07254 109565.0 161.059616 14212.0 175.076355 3343.0 176.083023 78708.0 184.959427 109814.0 196.959366 57444.0 197.932053 4239.0 198.938644 866567.0 208.995728 12507.0 210.974289 28623.0 212.954269 201321.0 227.006149 77812.0 227.64328 3742.0 227.965347 70533.0 230.965927 5200.0 236.990417 93523.0 255.001114 2563045.0 255.959839 358412.0 273.01004 3793.0 283.995026 3643.0 284.028656 25106.0 302.001617 611758.0 312.022034 269825.0 340.05368 16445.0 358.064056 1153933.0 358.367126 5863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105554 PEPMASS=380.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-{[5-bromo-2-(2-methylpropoxy)phenyl]carbonylamino}acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cc(Br)ccc1OCC(C)C INCHI=InChI=1S/C15H20BrNO4/c1-4-20-14(18)8-17-15(19)12-7-11(16)5-6-13(12)21-9-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,17,19) INCHIAUX=KVSJYTKCRQSQBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105554 SCANS=3120 60.537529 2642.0 63.136021 2570.0 72.478981 2746.0 185.399338 2533.0 195.602325 2823.0 212.467026 2913.0 356.152435 2597.0 380.046173 2041375.0 398.053284 3732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105555 PEPMASS=344.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-butylphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H25NO4/c1-5-6-7-14-8-10-16(11-9-14)21-20(22)15-12-17(23-2)19(25-4)18(13-15)24-3/h8-13H,5-7H2,1-4H3,(H,21,22) INCHIAUX=YAJJMVCTNZUFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105555 SCANS=3121 65.038933 5734.0 68.236717 3182.0 68.604347 3140.0 74.102272 3364.0 76.448418 3526.0 79.054398 7003.0 81.033669 3952.0 81.069847 17191.0 91.054283 7769.0 92.04953 110845.0 106.06472 16740.0 107.049454 4495.0 109.06469 92036.0 124.051949 6601.0 128.046631 5093.0 131.086014 3190.0 136.216965 4107.0 137.059647 74081.0 138.067307 90125.0 139.038712 31106.0 139.075378 39315.0 141.018616 6828.0 148.111816 184300.0 152.046249 24144.0 153.054443 16527.0 154.062241 2507563.0 156.04155 22057.0 159.301712 3770.0 169.085693 1386239.0 176.10672 69364.0 195.064926 2005911.0 210.111801 5333.0 210.468384 6965.0 329.161987 13354.0 344.184814 6710404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105556 PEPMASS=366.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-butylphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H25NO4/c1-5-6-7-14-8-10-16(11-9-14)21-20(22)15-12-17(23-2)19(25-4)18(13-15)24-3/h8-13H,5-7H2,1-4H3,(H,21,22) INCHIAUX=YAJJMVCTNZUFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105556 SCANS=3122 53.072281 2597.0 75.874237 2403.0 82.019722 2305.0 82.410118 2664.0 118.672493 2923.0 147.540863 2467.0 278.207825 2792.0 364.346924 3109.0 366.16684 2865761.0 384.176331 14427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105557 PEPMASS=342.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-butylphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H25NO4/c1-5-6-7-14-8-10-16(11-9-14)21-20(22)15-12-17(23-2)19(25-4)18(13-15)24-3/h8-13H,5-7H2,1-4H3,(H,21,22) INCHIAUX=YAJJMVCTNZUFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105557 SCANS=3123 109.029083 3200.0 137.024048 19546.0 153.019562 5453.0 169.225845 2413.0 261.635956 2639.0 296.093292 3124.0 296.129211 3226.0 297.100159 30467.0 298.144836 10044.0 311.116791 48235.0 312.123962 263593.0 326.096344 3023.0 326.139832 69034.0 327.147369 90120.0 327.189575 4563.0 342.170868 1053809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105558 PEPMASS=378.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-butylphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H25NO4/c1-5-6-7-14-8-10-16(11-9-14)21-20(22)15-12-17(23-2)19(25-4)18(13-15)24-3/h8-13H,5-7H2,1-4H3,(H,21,22) INCHIAUX=YAJJMVCTNZUFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105558 SCANS=3124 67.810089 2119.0 72.197884 2413.0 73.967216 3105.0 78.690666 2142.0 80.310593 2364.0 92.395737 2419.0 92.401978 2501.0 104.306671 3404.0 118.678253 3798.0 121.477821 2339.0 136.237961 2311.0 143.573318 2399.0 163.57811 2530.0 303.107513 2340.0 372.724884 2283.0 483.843384 2489.0 541.132324 2735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105559 PEPMASS=181.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2,4-dimethoxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(OC)c1 INCHI=InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3 INCHIAUX=VQTDPCRSXHFMOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105559 SCANS=3125 56.965439 5611.0 70.942223 16585.0 79.054443 11271.0 88.952492 6361.0 91.054611 4865.0 93.107727 3019.0 95.085312 5904.0 97.991386 3533.0 103.054298 82572.0 105.07 133959.0 107.049133 54429.0 107.085579 6663.0 111.968483 16719.0 116.971863 24014.0 116.985672 4245.0 117.069557 4648.0 120.05732 28332.0 121.064774 33822.0 123.043999 3225.0 123.080498 5849.0 124.052589 3314.0 131.049286 23597.0 132.056976 13416.0 133.064972 12489.0 134.997147 3787.0 135.08049 984260.0 139.075333 113773.0 139.963699 9014.0 139.9879 16079.0 140.068695 3903.0 145.06514 3720.0 148.051956 27924.0 151.03862 3575.0 151.075577 30267.0 157.973969 14349.0 161.05867 5948.0 163.075409 2723206.0 166.062286 11137.0 177.004807 3118.0 180.454651 3345.0 181.085953 3771733.0 272.81662 2978.0 315.487274 2691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105560 PEPMASS=163.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2,4-dimethoxybenzene CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(OC)c1 INCHI=InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3 INCHIAUX=VQTDPCRSXHFMOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105560 SCANS=3126 50.310959 2479.0 53.0392 11333.0 55.01844 14276.0 57.0341 14802.0 62.113152 2564.0 67.054573 3335.0 68.997414 14317.0 73.533302 2814.0 77.038712 3074.0 79.054604 204986.0 81.03363 3673.0 85.028763 12753.0 89.059448 3033.0 91.054413 46160.0 92.393181 3493.0 93.070068 14239.0 95.049202 15487.0 95.085762 5548.0 103.054291 545792.0 104.062363 4664.0 105.033882 5836.0 105.069977 886980.0 107.049179 147522.0 107.085533 22002.0 115.054237 20180.0 117.069817 85164.0 118.038551 3337.0 119.048439 2926.0 120.057022 122476.0 121.064697 66329.0 123.044022 15464.0 124.038162 25573.0 125.059807 6266.0 131.049179 57817.0 131.549622 10631.0 132.056992 30516.0 133.04335 48152.0 133.064651 33330.0 134.072937 3291.0 135.080475 1527326.0 140.555618 18628.0 145.064804 134517.0 148.051758 86974.0 152.0634 3958.0 161.059769 34656.0 163.075378 2282003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105561 PEPMASS=305.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.beta.-naphthoflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O4/c20-14-7-5-12(9-15(14)21)18-10-16(22)19-13-4-2-1-3-11(13)6-8-17(19)23-18/h1-10,20-21H INCHIAUX=CHJYKPALQWHBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105561 SCANS=3127 50.305981 4590.0 55.157761 4711.0 67.577164 4438.0 76.262611 23749.0 76.27597 18792.0 104.285637 4802.0 107.141869 3998.0 115.053978 54530.0 127.055382 7219.0 135.044067 129507.0 137.023209 22937.0 143.049271 57402.0 145.064178 8113.0 161.023148 266389.0 161.038239 8677.0 171.043839 317985.0 189.035904 9282.0 189.054398 253126.0 189.073761 10949.0 202.076035 4897.0 203.085983 64088.0 215.084534 25116.0 231.079712 119292.0 249.089706 56627.0 259.072906 35045.0 277.084625 25560.0 287.070404 22511.0 288.079193 8471.0 303.71283 21019.0 304.073059 42583.0 305.080261 35111876.0 306.459869 11328.0 306.49649 6267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105562 PEPMASS=303.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.beta.-naphthoflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O4/c20-14-7-5-12(9-15(14)21)18-10-16(22)19-13-4-2-1-3-11(13)6-8-17(19)23-18/h1-10,20-21H INCHIAUX=CHJYKPALQWHBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105562 SCANS=3128 73.953659 3089.0 93.725243 2433.0 116.346947 2482.0 117.562347 2410.0 118.657997 3154.0 133.029633 240144.0 160.016174 3265.0 166.924622 18671.0 167.050415 97425.0 189.523499 2800.0 231.081696 12066.0 247.075714 2753.0 259.076599 65672.0 275.071808 35780.0 285.055847 27865.0 303.06662 1678580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105563 PEPMASS=607.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.beta.-naphthoflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O4/c20-14-7-5-12(9-15(14)21)18-10-16(22)19-13-4-2-1-3-11(13)6-8-17(19)23-18/h1-10,20-21H INCHIAUX=CHJYKPALQWHBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105563 SCANS=3129 69.031433 3299.0 73.96048 4355.0 77.145409 3319.0 92.386467 4352.0 104.295387 3803.0 120.940079 3226.0 133.029617 189251.0 160.017166 6092.0 167.050323 64109.0 185.414291 3888.0 259.07663 83495.0 275.07074 29623.0 285.056488 39340.0 303.06665 4357478.0 304.069672 4153.0 418.567352 3542.0 533.595581 3705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105564 PEPMASS=609.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.beta.-naphthoflavone CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O4/c20-14-7-5-12(9-15(14)21)18-10-16(22)19-13-4-2-1-3-11(13)6-8-17(19)23-18/h1-10,20-21H INCHIAUX=CHJYKPALQWHBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105564 SCANS=3130 58.07373 2840.0 76.507607 2839.0 82.144363 2857.0 84.331017 2923.0 88.815086 2895.0 89.333702 2922.0 92.369553 3023.0 102.922974 2855.0 204.849716 2659.0 290.933258 2968.0 305.080383 486700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105565 PEPMASS=364.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105565 SCANS=3131 59.94603 3837.0 68.551033 3625.0 69.03215 3788.0 70.647163 4021.0 79.591217 4407.0 85.098267 4353.0 94.13343 4058.0 104.291702 4160.0 135.944 3903.0 136.220169 4233.0 144.900391 4080.0 149.023178 83909.0 167.03392 82245.0 210.141663 4354.0 255.019073 34848.0 256.028442 61689.0 283.015808 117254.0 284.023224 2246291.0 290.996948 85082.0 316.012115 8525.0 318.991913 8906166.0 321.007568 129376.0 364.049683 11911439.0 365.867218 4609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105566 PEPMASS=364.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105566 SCANS=3132 60.531021 3948.0 66.737999 3840.0 104.278198 4221.0 149.023285 66331.0 152.143173 25047.0 167.034653 43782.0 195.065704 28324.0 208.507843 14205.0 255.020996 24179.0 256.028931 43854.0 283.015839 84096.0 284.023315 1393061.0 290.997437 45759.0 316.013031 6634.0 318.992188 5519147.0 321.008484 87783.0 360.018738 14836.0 364.050079 7598670.0 364.211761 106310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105567 PEPMASS=362.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105567 SCANS=3133 52.70517 2558.0 62.17577 2308.0 72.263527 2487.0 111.474167 2583.0 121.200546 2919.0 122.648338 2909.0 219.587418 2762.0 246.941605 2970.0 349.976135 15973.0 362.035919 2800127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105568 PEPMASS=386.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105568 SCANS=3134 59.036129 2950.0 85.425972 3241.0 120.554611 3185.0 130.04509 3393.0 130.181702 2807.0 167.157211 2956.0 179.261154 3312.0 209.19838 6874.0 339.35144 5567.0 340.974121 5050073.0 342.611786 4239.0 344.968231 22241.0 358.984711 190295.0 382.00061 100580.0 386.031677 510504.0 401.032379 5224.0 404.042877 11792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105569 PEPMASS=386.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105569 SCANS=3135 52.387379 2590.0 58.586102 2675.0 61.328079 2445.0 66.740211 3475.0 68.152313 2746.0 68.615677 2361.0 73.950996 2863.0 104.283653 3099.0 106.992592 2489.0 118.653343 2603.0 220.836182 2580.0 243.364792 2382.0 282.288269 3175.0 285.013306 2556.0 340.974121 1038289.0 344.970703 16383.0 358.985413 30658.0 382.000458 48399.0 386.032318 111945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105570 PEPMASS=362.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105570 SCANS=3136 54.045429 2223.0 66.742729 2437.0 71.397003 2258.0 78.958809 4778.0 82.394653 2761.0 92.37645 3268.0 104.281181 2963.0 118.654762 2990.0 141.885376 2445.0 362.035889 771740.0 375.405029 2438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105571 PEPMASS=338.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000104221 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12 INCHI=InChI=1S/C20H19NO4/c22-18-7-6-15-19(23)17(14-4-2-1-3-5-14)13-25-20(15)16(18)12-21-8-10-24-11-9-21/h1-7,13,22H,8-12H2 INCHIAUX=VFWZRNWEXUGWGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105571 SCANS=3137 68.049782 5490.0 70.065468 308115.0 72.437843 4695.0 72.441856 4985.0 86.060204 47217.0 88.075821 12069686.0 104.276367 5390.0 130.363998 4250.0 133.690048 4834.0 149.023087 237937.0 154.894043 4708.0 167.033691 166053.0 167.049561 7235.0 167.086075 9965.0 184.352264 4388.0 187.93219 4320.0 195.080475 47181.0 209.548813 12406.0 223.074966 275417.0 250.06311 18893.0 251.069778 15471119.0 253.085159 99847.0 338.137909 15600168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105572 PEPMASS=360.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000104221 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12 INCHI=InChI=1S/C20H19NO4/c22-18-7-6-15-19(23)17(14-4-2-1-3-5-14)13-25-20(15)16(18)12-21-8-10-24-11-9-21/h1-7,13,22H,8-12H2 INCHIAUX=VFWZRNWEXUGWGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105572 SCANS=3138 54.664841 2236.0 102.203857 2576.0 209.280289 5567.0 273.05191 2032918.0 291.062347 20806.0 314.077881 26684.0 360.119995 328982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105573 PEPMASS=336.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SMR000104221 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12 INCHI=InChI=1S/C20H19NO4/c22-18-7-6-15-19(23)17(14-4-2-1-3-5-14)13-25-20(15)16(18)12-21-8-10-24-11-9-21/h1-7,13,22H,8-12H2 INCHIAUX=VFWZRNWEXUGWGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105573 SCANS=3139 58.59956 2708.0 66.744362 2995.0 199.978592 2887.0 213.126511 3010.0 221.060425 3614.0 249.054123 4221.0 250.063644 196260.0 251.071426 85525.0 278.082031 17663.0 282.053497 777657.0 336.124542 4708691.0 340.915833 3195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105574 PEPMASS=305.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.alpha.-naphthoflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O4/c20-15-8-6-12(9-17(15)22)18-10-16(21)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10,20,22H INCHIAUX=AHSWGZBFVRIGHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105574 SCANS=3140 56.548759 3547.0 59.9151 3461.0 71.910721 3457.0 115.0541 10966.0 119.584244 3689.0 135.044373 26090.0 143.049423 33903.0 161.023224 88124.0 171.043869 119970.0 175.787628 3479.0 189.054428 61589.0 203.086182 16367.0 231.079559 28631.0 249.090408 19603.0 259.074951 18957.0 277.08606 16820.0 287.071594 6258.0 288.077881 6159.0 294.555756 4503.0 303.710754 25772.0 304.073608 17299.0 305.080505 19212248.0 306.459747 27025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105575 PEPMASS=303.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.alpha.-naphthoflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O4/c20-15-8-6-12(9-17(15)22)18-10-16(21)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10,20,22H INCHIAUX=AHSWGZBFVRIGHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105575 SCANS=3141 71.078712 2609.0 73.959473 2970.0 82.408737 3008.0 85.447311 3018.0 92.377098 2915.0 104.294456 3009.0 132.022629 3942.0 133.02948 870020.0 160.016876 5978.0 166.924194 15433.0 167.049988 49108.0 231.081329 12911.0 234.921021 2771.0 246.748901 3039.0 247.074448 4990.0 259.076294 60157.0 275.070679 37101.0 285.055298 10873.0 303.066193 4497237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105576 PEPMASS=607.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.alpha.-naphthoflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O4/c20-15-8-6-12(9-17(15)22)18-10-16(21)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10,20,22H INCHIAUX=AHSWGZBFVRIGHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105576 SCANS=3142 55.578171 2716.0 98.612328 2735.0 104.202263 3171.0 104.288429 2662.0 133.029663 107900.0 133.508636 2640.0 139.201202 3038.0 167.049515 4144.0 257.335327 2862.0 258.869934 3040.0 259.075958 6603.0 274.171265 3291.0 275.072815 4932.0 303.066223 1169660.0 314.321259 2906.0 343.373993 3333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105577 PEPMASS=327.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.alpha.-naphthoflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O4/c20-15-8-6-12(9-17(15)22)18-10-16(21)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10,20,22H INCHIAUX=AHSWGZBFVRIGHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105577 SCANS=3143 92.372803 3228.0 98.984238 69040.0 125.253906 2466.0 174.992294 29468.0 243.382645 2797.0 243.410294 2804.0 251.000534 9220.0 272.734985 2323.0 324.065186 4566.0 327.062622 1083056.0 338.644287 2877.0 345.07251 54751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105578 PEPMASS=262.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-ethyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(CC)c(O)c2c1 INCHI=InChI=1S/C14H15NO4/c1-3-9-12(16)10-7-8(14(18)19-4-2)5-6-11(10)15-13(9)17/h5-7H,3-4H2,1-2H3,(H2,15,16,17) INCHIAUX=SXNFVFUSWREOIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105578 SCANS=3144 61.87244 11012.0 61.876011 9524.0 69.033928 19694.0 78.954979 3948.0 101.950012 5842.0 104.270531 4583.0 104.669662 4670.0 136.192032 6472.0 144.079681 8797.0 154.06543 18165.0 164.034546 96472.0 172.075455 223392.0 189.080261 94236.0 190.08609 31900.0 192.066254 20727.0 197.97496 19963.0 198.054596 70331.0 216.06543 708723.0 218.043839 101005.0 219.052994 30048.0 232.060806 26313.0 234.076035 12120342.0 244.096146 66910.0 246.074493 7294.0 247.087204 17365.0 262.1073 27665056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105579 PEPMASS=260.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-ethyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(CC)c(O)c2c1 INCHI=InChI=1S/C14H15NO4/c1-3-9-12(16)10-7-8(14(18)19-4-2)5-6-11(10)15-13(9)17/h5-7H,3-4H2,1-2H3,(H2,15,16,17) INCHIAUX=SXNFVFUSWREOIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105579 SCANS=3145 61.987942 3221.0 82.393448 2340.0 93.347237 2351.0 111.754303 2657.0 118.746674 2508.0 157.883194 2449.0 160.041061 3044.0 187.065231 3343.0 188.071991 241512.0 191.946823 13806.0 205.037674 14031.0 220.638016 2679.0 232.061829 209399.0 245.072571 2422.0 260.093292 2129817.0 277.060455 10473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105580 PEPMASS=521.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-ethyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(CC)c(O)c2c1 INCHI=InChI=1S/C14H15NO4/c1-3-9-12(16)10-7-8(14(18)19-4-2)5-6-11(10)15-13(9)17/h5-7H,3-4H2,1-2H3,(H2,15,16,17) INCHIAUX=SXNFVFUSWREOIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105580 SCANS=3146 76.242111 2716.0 82.398087 2723.0 104.285248 4361.0 112.985527 21830.0 136.208557 3155.0 180.972809 5758.0 188.071884 16168.0 200.997711 2824.0 232.060791 25453.0 248.960815 12923.0 260.093201 537727.0 298.947693 2524.0 316.94931 4583.0 384.936615 4285.0 411.246094 3013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105581 PEPMASS=523.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-ethyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(CC)c(O)c2c1 INCHI=InChI=1S/C14H15NO4/c1-3-9-12(16)10-7-8(14(18)19-4-2)5-6-11(10)15-13(9)17/h5-7H,3-4H2,1-2H3,(H2,15,16,17) INCHIAUX=SXNFVFUSWREOIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105581 SCANS=3147 50.433659 2338.0 55.553051 2574.0 64.062538 2778.0 104.2696 2319.0 118.639503 2891.0 124.045998 2369.0 165.95752 2448.0 181.748703 2936.0 184.640564 2485.0 211.211487 3792.0 234.075714 62079.0 262.107269 347355.0 346.455688 2686.0 393.028229 2497.0 442.625824 2793.0 523.250061 4459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105582 PEPMASS=425.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(6,7-dimethoxyisoquinolyl)(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)C(C)C)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C24H28N2O5/c1-14(2)24(27)26-22(16-7-8-18(28-3)19(12-16)29-4)23-17-13-21(31-6)20(30-5)11-15(17)9-10-25-23/h7-14,22H,1-6H3,(H,26,27) INCHIAUX=GQDLPNHRNYTHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105582 SCANS=3148 51.10574 3006.0 82.412468 3678.0 90.977089 2794.0 97.351089 2858.0 97.488701 3286.0 104.301933 3341.0 136.007919 2947.0 136.230484 4262.0 215.514603 3701.0 217.09726 46408.0 263.093048 4141.0 264.102325 7568.0 280.094452 5694.0 287.138123 29790.0 292.09613 54726.0 293.104156 5302.0 294.111877 109080.0 306.112701 7126.0 307.119598 400765.0 308.091125 69874.0 309.098938 4787.0 322.072388 9788.0 322.106842 617323.0 323.114502 175439.0 338.138153 2761456.0 386.1745 3159.0 425.20636 1670021.0 435.784912 3330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105583 PEPMASS=447.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(6,7-dimethoxyisoquinolyl)(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)C(C)C)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C24H28N2O5/c1-14(2)24(27)26-22(16-7-8-18(28-3)19(12-16)29-4)23-17-13-21(31-6)20(30-5)11-15(17)9-10-25-23/h7-14,22H,1-6H3,(H,26,27) INCHIAUX=GQDLPNHRNYTHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105583 SCANS=3149 115.499077 2609.0 157.998047 3181.0 307.119324 16753.0 322.104431 21151.0 323.115997 4377.0 338.138092 84492.0 339.822693 2959.0 432.165497 3563.0 434.937195 3215.0 447.188477 2324940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105584 PEPMASS=508.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208350 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC25CC(OC)C2CC3(O)C5C2OC)C14 INCHI=InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16?,17+,18+,19?,20?,21+,22?,23+,24+,25-,26-,27-/m1/s1 INCHIAUX=DTTPWCNKTMQMTE-UGDFBMGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105584 SCANS=3150 56.049831 31457.0 58.065559 184613.0 70.065338 5119.0 71.045471 6049.0 71.049477 97905.0 72.081108 38822.0 75.044327 302739.0 82.065086 17382.0 82.608856 4324.0 83.048973 5309.0 84.053047 4273.0 84.080879 24507.0 85.028343 10290.0 85.064774 7813.0 88.075722 6677.0 91.054001 19004.0 94.065147 5541.0 96.080383 9202.0 97.064636 5349.0 98.096397 73216.0 100.075157 8074.0 101.059387 9603.0 104.269867 5008.0 105.069237 6776.0 107.049026 32191.0 108.080498 10187.0 110.096329 571048.0 112.07531 9089.0 113.852623 4800.0 114.09137 5921.0 117.069641 7589.0 121.064293 9899.0 122.096268 72485.0 123.103554 8966.0 124.075333 10862.0 124.112061 72096.0 125.059174 7605.0 125.119293 6151.0 126.090851 5406.0 129.069611 6219.0 131.085052 20859.0 133.064804 7849.0 136.111588 5687.0 137.059586 6980.0 138.091339 9559.0 143.085724 20523.0 145.064087 5426.0 147.0802 4619.0 148.112427 6004.0 150.127655 4738.0 155.085297 9417.0 157.064804 5512.0 157.100983 9626.0 159.080109 9615.0 160.111282 5893.0 160.950989 4519.0 161.095566 9806.0 163.075394 6354.0 167.08519 7069.0 169.101501 6153.0 171.079041 5878.0 179.086609 4927.0 181.100586 25161.0 183.116531 7820.0 185.094971 7989.0 187.075439 8266.0 187.111847 6366.0 193.100891 10392.0 195.116486 22829.0 197.09549 9001.0 199.111069 28553.0 204.137634 9763.0 206.153915 19010.0 207.115555 23705.0 209.096161 16947.0 209.131607 27930.0 211.111115 23498.0 212.24054 6424.0 213.12706 7410.0 214.12262 19665.0 216.138199 20917.0 218.15274 17633.0 219.116455 40824.0 221.132004 27588.0 223.111008 18796.0 223.1483 19946.0 225.12645 9635.0 228.13858 10016.0 229.145386 8597.0 230.155014 33585.0 231.117966 6733.0 232.13295 19393.0 233.132126 7829.0 235.110977 8931.0 237.125488 31386.0 239.108231 5222.0 239.142212 9631.0 241.122849 6527.0 242.190109 7977.0 243.137115 6507.0 246.149139 9548.0 247.108566 6350.0 249.127243 37156.0 251.14325 16293.0 255.137344 7661.0 256.169617 41188.0 258.146851 5584.0 261.125153 5402.0 265.121704 19319.0 265.15683 4934.0 266.188934 9664.0 267.136719 10814.0 268.169617 35008.0 269.118286 7501.0 269.151764 9493.0 270.149292 4751.0 270.183228 17194.0 272.164093 23493.0 277.123535 8074.0 279.137878 16697.0 280.169128 10465.0 281.151733 8813.0 282.186798 5725.0 283.163818 8727.0 284.198547 7536.0 294.184631 149527.0 296.163971 25119.0 297.147949 24239.0 298.216736 7268.0 299.166656 5796.0 300.194946 25467.0 304.190796 8498.0 308.198639 7324.0 309.147552 18602.0 310.17981 24646.0 311.16391 5304.0 312.195068 31371.0 314.172516 9536.0 316.190155 7255.0 322.180725 74905.0 324.197174 6564.0 326.210938 327588.0 328.189484 42354.0 332.224304 6798.0 336.193756 24742.0 340.189972 26973.0 340.22876 46775.0 342.204376 23098.0 344.221283 24883.0 352.187134 5595.0 354.205231 365897.0 356.220337 7644.0 358.237305 359374.0 360.216187 64587.0 368.221924 48945.0 372.215881 74588.0 384.216248 22806.0 386.231781 733721.0 390.264862 6581.0 400.243256 9544.0 402.230255 5960.0 404.242615 208962.0 414.224457 70393.0 416.244629 61275.0 418.259583 81978.0 428.243195 9717.0 446.252441 225213.0 476.263367 1741096.0 508.289642 19862806.0 511.19632 5329.0 515.456116 5768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105585 PEPMASS=542.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208350 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC25CC(OC)C2CC3(O)C5C2OC)C14 INCHI=InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16?,17+,18+,19?,20?,21+,22?,23+,24+,25-,26-,27-/m1/s1 INCHIAUX=DTTPWCNKTMQMTE-UGDFBMGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105585 SCANS=3151 82.849251 2542.0 90.744171 2643.0 92.390373 3358.0 99.294502 2481.0 106.677742 2788.0 136.411652 2485.0 166.698608 2741.0 241.50441 2468.0 268.830688 2757.0 291.837097 2657.0 334.73175 3251.0 365.37442 3251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105586 PEPMASS=233.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105586 SCANS=3152 50.90287 373238.0 55.67321 311185.0 64.354378 314023.0 66.642769 295733.0 86.060432 2126033.0 104.29657 405256.0 106.101547 343263.0 136.221542 310770.0 142.37738 379842.0 143.072922 1561724.0 159.067825 5746902.0 174.091339 256772656.0 178.32518 355753.0 185.40741 343256.0 188.108047 454411.0 191.117447 1766326.0 198.092346 449329.0 216.101868 19215176.0 218.092102 315151.0 233.100006 582047.0 233.128281 14779479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105587 PEPMASS=233.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105587 SCANS=3153 63.989941 2477.0 73.964088 2876.0 86.060188 62652.0 92.390083 3635.0 117.069603 4468.0 130.065369 6796.0 131.072601 13679.0 142.065353 10741.0 143.0728 53247.0 144.080353 16015.0 147.08075 11029.0 148.075485 14246.0 159.067642 219192.0 162.090942 17876.0 173.082108 4808.0 173.500168 3732.0 174.091171 8506055.0 174.686478 6142.0 183.07103 3115.0 188.107193 15314.0 191.081238 19977.0 191.117188 58054.0 198.017181 6491.0 198.090546 42569.0 200.529236 10483.0 201.029037 3899.0 201.078812 3715.0 204.10173 21872.0 209.534058 6629.0 210.03624 3260.0 215.11734 5605.0 216.101593 657971.0 232.929001 3464.0 233.128113 498109.0 250.940506 5264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105588 PEPMASS=233.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105588 SCANS=3154 62.018909 3086.0 69.664612 2926.0 72.304192 2926.0 84.959976 4482.0 86.060173 89400.0 89.767479 3476.0 92.366013 3448.0 104.272308 3396.0 115.054138 5630.0 117.070198 5175.0 130.064896 13499.0 131.07312 17677.0 142.065308 16081.0 143.072815 78678.0 144.080154 26119.0 146.096725 7168.0 147.08049 16949.0 148.075684 16369.0 154.46225 3148.0 159.067657 328336.0 162.091049 24827.0 172.952393 4685.0 173.082947 4739.0 174.091202 11387471.0 188.107269 28307.0 191.081497 7453.0 191.117355 79473.0 191.523926 4735.0 198.09082 54562.0 200.529343 14855.0 201.031082 3626.0 204.100983 25407.0 209.532379 4510.0 215.116287 7431.0 216.101624 783762.0 232.928406 13758.0 233.128113 619044.0 254.218536 3918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105589 PEPMASS=255.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105589 SCANS=3155 68.105019 2587.0 71.393028 2926.0 74.86718 2681.0 87.359833 3030.0 92.37001 2743.0 151.663986 3133.0 157.953308 3307.0 168.318863 3050.0 206.712341 2773.0 213.921448 5778.0 231.940155 2844.0 240.087784 14629.0 254.059845 11588.0 255.110031 7433650.0 256.169922 5558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105590 PEPMASS=255.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105590 SCANS=3156 52.39106 2289.0 55.523491 2495.0 57.511669 2453.0 74.565651 2621.0 76.022003 2753.0 82.409264 2419.0 92.386833 2920.0 98.984161 3527.0 108.294548 2674.0 144.337418 2669.0 213.922806 14776.0 231.932602 3334.0 240.087021 4292.0 255.110046 3389799.0 537.237549 2732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105591 PEPMASS=255.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105591 SCANS=3157 57.6702 39117.0 73.953979 44748.0 92.378761 44382.0 93.544968 40925.0 100.026016 38332.0 104.287308 56360.0 194.084549 38507.0 255.075989 832002.0 255.110001 20556748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105592 PEPMASS=465.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105592 SCANS=3158 52.029179 14584.0 66.748108 14611.0 73.961441 15074.0 92.383476 18466.0 131.243225 15551.0 159.067566 27295.0 174.091248 3289737.0 191.11792 56950.0 215.287384 13123.0 216.101929 208588.0 233.128189 4206377.0 266.998199 21038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105593 PEPMASS=231.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105593 SCANS=3159 54.00742 2655.0 58.029491 177788.0 59.013561 4606.0 64.087646 2459.0 72.519218 2665.0 84.045418 67075.0 86.334023 2712.0 103.749046 2606.0 110.074829 3217.0 133.821518 2816.0 144.045547 54847.0 145.052322 3143.0 146.024841 110255.0 147.032715 66263.0 159.032501 37523.0 159.043488 2396.0 160.040558 136643.0 162.056442 5732.0 170.048599 5937.0 171.056519 15841.0 172.040512 189099.0 173.048828 4279.0 184.950241 52805.0 189.067108 167303.0 204.065994 4018.0 213.067322 46647.0 216.071869 4289.0 216.090561 376258.0 231.078323 1847767.0 231.114548 307475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105594 PEPMASS=231.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105594 SCANS=3160 57.03429 3301.0 58.0294 239021.0 58.825291 3064.0 58.942009 2349.0 59.013439 5468.0 71.317337 2593.0 84.045372 101045.0 122.968391 2744.0 136.241653 3089.0 138.963181 2686.0 140.960602 21233.0 144.045609 59913.0 144.058075 3588.0 146.024734 154684.0 147.032623 103200.0 156.955734 31829.0 159.03241 52161.0 160.040375 176595.0 162.055984 5664.0 170.048615 15368.0 171.056107 22647.0 172.040359 243529.0 173.04805 10672.0 184.950302 312604.0 189.066818 202677.0 202.960831 5696.0 204.064972 3020.0 213.067047 60348.0 216.090408 320420.0 231.077438 2298642.0 231.113739 232305.0 258.395782 2662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105595 PEPMASS=231.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105595 SCANS=3161 51.384689 2395.0 58.029331 155883.0 59.01334 3132.0 60.531929 2439.0 73.944122 3061.0 84.040009 3893.0 84.045288 68029.0 92.368217 3052.0 101.962021 2351.0 104.272919 2949.0 140.96048 45450.0 142.880875 2506.0 144.04541 46877.0 146.024734 98908.0 147.032516 63869.0 156.955261 38036.0 159.032394 37606.0 160.025543 5162.0 160.040329 120174.0 170.048218 10404.0 171.056488 12769.0 172.040497 176296.0 173.048279 3733.0 184.950378 570043.0 189.066925 144124.0 192.657959 2998.0 202.960464 17526.0 208.278076 4973.0 208.297058 4985.0 213.067062 42251.0 216.090454 289061.0 230.958237 19281.0 231.07756 1559415.0 231.113693 185630.0 425.464325 2870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105596 PEPMASS=412.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-15-9-7-6-8-13(15)19-23-14(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=GGNDGAWAIQTBPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105596 SCANS=3162 52.45232 3693.0 59.795841 3724.0 69.033791 7664.0 77.039169 5055.0 80.049553 4885.0 83.590271 3628.0 83.865883 3774.0 91.054352 29418.0 92.371964 5433.0 94.065041 4881.0 96.044144 49471.0 98.06031 5327.0 103.053787 15564.0 107.049377 38597.0 119.085114 6326.0 120.044167 36094.0 121.02813 4344.0 121.064453 23446.0 122.059967 51453.0 125.014931 6776.0 129.06958 17602.0 131.049026 7754653.0 133.064346 7606.0 145.063965 33834.0 146.096298 6129.0 147.080032 28739.0 148.075134 7176.0 149.059372 7815.0 157.06369 28056.0 159.067993 9681.0 170.095764 4774.0 171.079056 15909.0 172.075058 74651.0 173.059357 120136.0 173.084 46517.0 174.054947 15086.0 174.091003 121051.0 183.066864 4650.0 188.070053 38815.0 197.048203 17829.0 198.091232 60954.0 215.281937 5475.0 216.101624 10705006.0 257.126801 17416.0 370.972137 21213.0 412.142822 4468166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105597 PEPMASS=434.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-15-9-7-6-8-13(15)19-23-14(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=GGNDGAWAIQTBPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105597 SCANS=3163 51.897442 3752.0 64.195152 3507.0 65.276917 3650.0 69.03437 3347.0 72.716049 3437.0 91.054497 4607.0 95.368683 3626.0 96.044594 4537.0 103.054893 4014.0 107.048897 6301.0 121.064934 4618.0 122.059563 7003.0 131.049057 2112254.0 147.080612 3976.0 165.947708 3586.0 170.057114 7674.0 172.075317 18036.0 173.059067 29606.0 173.083252 5442.0 174.091568 41238.0 188.070724 4215.0 198.091187 15928.0 209.316589 5790.0 209.334198 4989.0 210.052109 272873.0 216.101562 588576.0 218.022919 326434.0 219.030777 694230.0 239.090546 4514.0 271.08017 6716.0 405.085449 359241.0 406.094086 69128.0 431.788605 3753.0 434.124817 9286395.0 436.474182 5814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105598 PEPMASS=410.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-15-9-7-6-8-13(15)19-23-14(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=GGNDGAWAIQTBPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105598 SCANS=3164 84.738586 2541.0 97.755203 2263.0 103.038101 2395.0 104.282173 2838.0 163.062515 3343.0 175.030487 2493.0 193.018417 8362.0 194.02681 487233.0 195.034607 64111.0 223.064972 23108.0 252.794769 2653.0 410.129181 240567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105599 PEPMASS=333.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-[4-(tert-butyl)phenyl]prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1 INCHI=InChI=1S/C19H18Cl2O/c1-19(2,3)15-8-4-14(5-9-15)18(22)11-7-13-6-10-16(20)12-17(13)21/h4-12H,1-3H3/b11-7+ INCHIAUX=FIPGJPBKBWODTF-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105599 SCANS=3165 52.789688 12291.0 53.002838 33513.0 56.473011 13088.0 57.039661 18455.0 57.0704 18796522.0 80.6548 14208.0 87.430077 14815.0 92.376549 15402.0 93.156754 17095.0 103.054176 397999.0 105.033463 111063.0 118.650719 24851.0 131.049179 560213.0 136.007568 83400.0 158.975891 22614.0 161.095947 394139.0 170.976257 1510271.0 174.971558 60682.0 198.971207 8203111.0 209.097198 31587.0 235.003616 16365.0 241.040955 83222.0 242.04834 30978.0 259.007874 94069.0 261.994965 366158.0 275.002136 15095.0 277.017914 19421206.0 296.99823 14708.0 297.104431 34877.0 309.514618 16187.0 309.876556 18383.0 318.046936 101496.0 333.080231 27993994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105600 PEPMASS=333.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-[4-(tert-butyl)phenyl]prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1 INCHI=InChI=1S/C19H18Cl2O/c1-19(2,3)15-8-4-14(5-9-15)18(22)11-7-13-6-10-16(20)12-17(13)21/h4-12H,1-3H3/b11-7+ INCHIAUX=FIPGJPBKBWODTF-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105600 SCANS=3166 53.00296 2960.0 57.070381 583883.0 82.391418 2713.0 97.323624 3085.0 102.411522 2371.0 103.054382 16734.0 110.630478 3293.0 118.948631 2611.0 131.048752 19429.0 157.956879 2907.0 161.096527 11865.0 164.088867 2984.0 170.976395 47684.0 184.888397 4835.0 198.971085 238955.0 207.948196 2632.0 260.74939 2609.0 261.994873 13934.0 268.871033 5634.0 277.017883 588737.0 318.045227 12442.0 333.080231 975746.0 333.335571 5791.0 338.259247 2608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105601 PEPMASS=161.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylchromone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occc(=O)c2c1 INCHI=InChI=1S/C10H8O2/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3 INCHIAUX=HTXQVFXXVXOLCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105601 SCANS=3167 65.038841 4045.0 67.018028 13942.0 73.947601 3421.0 83.222748 3351.0 84.95977 3438.0 91.05426 40766.0 92.370003 4010.0 101.950058 5364.0 104.281036 3694.0 105.069817 65619.0 109.065041 4683.0 115.054443 16673.0 118.017403 13435.0 119.957588 6457.0 127.022926 114515.0 136.028107 70956.0 138.033722 3774.0 138.530975 66327.0 147.53624 19875.0 150.039474 5990.0 160.052917 5921.0 160.532806 16343.0 161.059692 14949474.0 161.589828 14710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105602 PEPMASS=385.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,5-dimethoxyphenyl)carbonyl]piperazinyl 2-methoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccccc3OC)CC2)c1 INCHI=InChI=1S/C21H24N2O5/c1-26-16-12-15(13-17(14-16)27-2)20(24)22-8-10-23(11-9-22)21(25)18-6-4-5-7-19(18)28-3/h4-7,12-14H,8-11H2,1-3H3 INCHIAUX=PSAIYBQGWPCVCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105602 SCANS=3168 50.472542 3516.0 51.02356 3559.0 51.713699 3045.0 52.95343 3259.0 53.039181 5963.0 54.455791 3511.0 73.273987 2694.0 73.748993 2793.0 74.429649 2929.0 77.039131 4936.0 79.054497 23485.0 82.038673 3378.0 87.184708 3293.0 92.026047 13947.0 92.390244 2761.0 95.049316 5050.0 102.141609 2971.0 104.298851 3093.0 107.04908 4854.0 108.482727 3609.0 111.936897 3156.0 120.020203 5479.0 122.035896 12579.0 134.639648 3168.0 135.044113 5610121.0 155.070282 90500.0 165.054703 624659.0 180.170288 3254.0 299.092773 16644.0 381.475311 3153.0 385.17569 1496817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105603 PEPMASS=407.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,5-dimethoxyphenyl)carbonyl]piperazinyl 2-methoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccccc3OC)CC2)c1 INCHI=InChI=1S/C21H24N2O5/c1-26-16-12-15(13-17(14-16)27-2)20(24)22-8-10-23(11-9-22)21(25)18-6-4-5-7-19(18)28-3/h4-7,12-14H,8-11H2,1-3H3 INCHIAUX=PSAIYBQGWPCVCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105603 SCANS=3169 73.958717 4535.0 158.326569 2917.0 173.858322 3861.0 392.131653 6518.0 405.039703 6332.0 407.157501 9761112.0 409.294373 4558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105604 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105604 SCANS=3170 60.245361 2255.0 114.645538 2405.0 122.664818 2353.0 149.884003 2074.0 165.053024 2112.0 172.886673 3576.0 196.053864 3168.0 197.061646 4397.0 200.88118 23950.0 213.055939 15045.0 223.041565 3166.0 224.04718 3797.0 269.045715 839915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105605 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105605 SCANS=3171 54.403728 4041.0 58.26107 3059.0 60.539841 3124.0 61.899559 3720.0 63.666569 3262.0 68.907028 2854.0 68.997566 4943.0 70.630363 4085.0 71.285637 3689.0 73.957123 4579.0 74.123329 3624.0 94.777496 3179.0 105.033463 24176.0 107.04908 14133.0 111.043503 7868.0 118.661263 3334.0 121.028412 208845.0 133.028244 71243.0 135.043945 7921.0 137.023376 258704.0 142.953964 3620.0 144.670807 3123.0 145.063812 3763.0 147.043594 7995.0 147.080399 5279.0 149.023315 146005.0 167.034607 39001.0 169.064667 36606.0 173.059418 22176.0 181.064468 16844.0 187.076523 29974.0 197.059555 132494.0 201.053192 3886.0 210.95108 8548.0 215.070038 147135.0 225.054367 128287.0 227.070114 23545.0 242.056885 43065.0 243.06485 66038.0 253.048904 37856.0 254.057129 6978.0 269.913147 12749.0 270.051178 16096.0 271.059937 18077088.0 272.214691 12820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105606 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105606 SCANS=3172 92.388817 3400.0 107.012444 8131.0 113.963623 3037.0 118.666832 2304.0 121.027969 9095.0 153.018097 22635.0 157.98938 2410.0 164.210205 2390.0 190.061646 3350.0 197.059128 11895.0 236.385498 16505.0 238.887695 5210.0 243.064346 4525.0 245.390945 15048.0 247.871231 6400.0 247.8936 19101.0 248.393692 3763.0 253.049316 12982.0 256.898041 10411.0 259.403137 2934.0 271.059631 1867932.0 271.14743 34073.0 272.064819 2680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105607 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105607 SCANS=3173 55.155609 2304.0 55.158539 2190.0 55.19043 2411.0 70.605797 2532.0 82.426193 2592.0 92.407921 2093.0 104.046791 2107.0 110.91655 2149.0 131.124603 2275.0 141.994354 2149.0 151.00441 2756.0 154.935394 2551.0 172.886642 3710.0 200.881638 24260.0 225.055588 3766.0 248.978546 3256.0 249.885986 2302.0 268.986298 21436.0 269.045685 551358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105608 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105608 SCANS=3174 55.86821 2735.0 61.958038 2708.0 66.464157 2369.0 73.952293 2901.0 82.399223 3162.0 157.962341 3331.0 235.514374 2540.0 269.045593 565592.0 286.026764 3191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105609 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105609 SCANS=3175 56.123741 2834.0 56.918541 2981.0 74.184921 2593.0 75.818161 2834.0 82.421928 3395.0 83.142326 3014.0 183.190887 2598.0 208.882599 14558.0 239.528717 3087.0 269.04541 2527157.0 303.237305 4958.0 353.541595 2876.0 456.941467 3204.0 499.189209 3220.0 539.096985 28303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105610 PEPMASS=541.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105610 SCANS=3176 53.35463 2340.0 72.876907 2712.0 82.412064 2780.0 126.792473 2868.0 134.702469 2720.0 271.05954 145968.0 271.092072 5788.0 465.888885 2625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105611 PEPMASS=454.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)-N-met hylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(C)c4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C25H28FN3O4/c1-3-32-21-8-9-23-22(15-21)18(14-25(31)33-23)16-28-10-12-29(13-11-28)17-24(30)27(2)20-6-4-19(26)5-7-20/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=ZGLNVVWEMVDGCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105611 SCANS=3177 56.049961 83603.0 58.06559 62059.0 59.492149 3589.0 70.065491 442317.0 72.081108 160170.0 82.052727 39062.0 82.064987 13625.0 83.060913 4079.0 84.080994 4545.0 85.076202 14868.0 86.42749 3237.0 96.068207 6396.0 97.076073 2562607.0 98.083847 224547.0 98.089104 3290.0 99.091629 31779.0 111.091316 20282.0 136.209396 4568.0 138.071442 14734.0 175.075012 19235.0 203.07016 18807.0 209.107895 7500.0 216.101837 25236.0 217.083557 6120.0 230.116791 5057.0 244.097137 49268.0 246.112396 6205.0 256.09552 8007.0 258.112457 68758.0 270.111176 5823.0 272.115082 4376.0 273.158752 6508.0 286.130341 20047.0 301.154144 2133520.0 349.468597 4210.0 454.212891 6486165.0 456.739014 3483.0 465.058746 4143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105612 PEPMASS=476.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)-N-met hylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(C)c4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C25H28FN3O4/c1-3-32-21-8-9-23-22(15-21)18(14-25(31)33-23)16-28-10-12-29(13-11-28)17-24(30)27(2)20-6-4-19(26)5-7-20/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=ZGLNVVWEMVDGCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105612 SCANS=3178 58.191952 3164.0 81.193451 2892.0 82.404602 3724.0 86.526619 2919.0 92.387154 3507.0 97.008591 2563.0 97.106216 2947.0 102.794144 2919.0 118.665466 3007.0 153.762299 2889.0 161.9254 3327.0 192.567398 3250.0 210.112518 3488.0 210.133377 4896.0 267.444397 3223.0 272.11618 35698.0 326.338043 3157.0 365.105927 3460.0 420.936249 3665.0 476.194824 4811618.0 478.889648 4371.0 494.120361 5768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105613 PEPMASS=352.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-azabicyclo[4.4.0]dec-2-yl)methyl 3-bromobenzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1CCCN2CCCCC12)c1cccc(Br)c1 INCHI=InChI=1S/C17H22BrNO2/c18-15-7-3-5-13(11-15)17(20)21-12-14-6-4-10-19-9-2-1-8-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2 INCHIAUX=AGZJPXXQAWUYDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105613 SCANS=3179 55.05492 5967.0 55.387009 21440.0 55.39016 12848.0 56.049889 65427.0 58.065651 127983.0 62.117939 5531.0 66.021553 5929.0 67.054604 108825.0 69.070297 36784.0 70.065536 109761.0 79.054497 72468.0 81.07 55663.0 82.065331 25027.0 84.081017 240618.0 88.013298 27471.0 88.030006 26652.0 92.375198 5244.0 93.070107 133654.0 95.085716 5956.0 96.080849 117406.0 97.088707 9664.0 98.096481 659746.0 107.085426 71693.0 109.101387 65056.0 110.096428 144892.0 111.103409 5551.0 122.096184 7748.0 123.115967 9241.0 124.112106 374657.0 135.116425 22895.0 137.119766 88661.0 150.127625 65455.0 151.658951 7934.0 152.143265 14042964.0 152.629333 9320.0 157.965408 8279.0 168.138596 29319.0 182.94371 788532.0 273.170013 8194.0 350.391113 47352.0 351.075867 8555.0 352.090179 49585932.0 353.801819 46156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105614 PEPMASS=281.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ipriflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105614 SCANS=3180 53.028481 2813.0 57.07045 4757.0 60.526001 3933.0 64.706078 4052.0 65.457153 4102.0 81.070084 8591.0 82.384048 4439.0 95.085403 8402.0 99.043983 17678.0 99.576019 3852.0 104.265213 4077.0 137.023422 6121.0 155.084686 6665.0 165.069565 15134.0 169.158264 4893.0 183.080353 123292.0 211.07518 15658.0 218.282318 4579.0 222.067719 5707.0 238.061783 15606.0 238.116516 8591.0 239.069931 11766490.0 240.029556 8542.0 245.22493 13717.0 251.069489 7174.0 257.968292 15777.0 279.901886 7462.0 281.116821 9390213.0 282.340851 6072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105615 PEPMASS=303.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ipriflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105615 SCANS=3181 64.917923 2643.0 92.363899 3146.0 100.29496 2671.0 103.311203 2408.0 104.268181 2485.0 116.052261 4752.0 256.881287 3327.0 261.052521 6565.0 273.052094 4402.0 275.468597 2773.0 303.098755 4670273.0 321.108948 19553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105616 PEPMASS=373.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carboxamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 INCHI=InChI=1S/C24H24N2O2/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27) INCHIAUX=WFZDQZHEMCUHBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105616 SCANS=3182 65.038742 35696.0 66.046631 33270.0 67.054497 10163.0 75.319893 3990.0 88.899963 3966.0 89.038597 5769.0 91.054161 90238.0 92.384911 5154.0 104.253807 4567.0 105.033157 36419.0 105.06958 38180.0 107.048767 8523.0 108.127151 4593.0 109.064484 20753.0 115.053993 10696.0 117.056709 7846.0 117.069557 19638.0 118.041054 1027340.0 119.048912 7595977.0 122.035637 8193.0 130.065048 122021.0 132.08049 2109361.0 134.09639 24342.0 145.088715 8118.0 146.060211 4770.0 148.039124 32120.0 162.054611 38665.0 169.088364 7373.0 180.080063 71129.0 181.088104 101032.0 184.074905 8589.0 193.100601 4664.0 195.081985 6541.0 195.116486 5083.0 196.075104 16264.0 196.113617 5101.0 197.082321 160732.0 198.056259 5808.0 199.478622 4287.0 205.101608 7957.0 210.09053 146882.0 211.098312 9076.0 212.106354 2137057.0 221.095871 85172.0 222.091156 45356.0 222.128448 6147.0 223.113083 6469.0 225.077118 54906.0 233.094666 8651.0 240.101089 1948037.0 242.117905 36306.0 244.095779 26203.0 250.121841 409420.0 259.276306 4405.0 268.13208 320110.0 269.128265 38322.0 344.162933 28917.0 357.159576 5873.0 373.189819 18422428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105617 PEPMASS=395.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carboxamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 INCHI=InChI=1S/C24H24N2O2/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27) INCHIAUX=WFZDQZHEMCUHBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105617 SCANS=3183 73.696274 2809.0 73.951973 2917.0 79.386353 2354.0 103.921516 2674.0 108.975037 2340.0 115.224213 2972.0 118.651176 2499.0 126.241287 2350.0 215.512115 2702.0 240.120361 2719.0 267.944519 2806.0 284.222198 2658.0 345.830078 2673.0 393.150299 3429.0 395.171753 1363434.0 413.183289 14804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105618 PEPMASS=407.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carboxamid e CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 INCHI=InChI=1S/C24H24N2O2/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27) INCHIAUX=WFZDQZHEMCUHBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105618 SCANS=3184 58.875881 2126.0 82.407753 2804.0 92.389687 2784.0 114.633553 2520.0 127.003639 2079.0 136.226593 2758.0 184.330627 2746.0 204.589462 2309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105619 PEPMASS=371.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carboxamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 INCHI=InChI=1S/C24H24N2O2/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27) INCHIAUX=WFZDQZHEMCUHBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105619 SCANS=3185 60.150501 2318.0 77.438293 2473.0 92.389397 3892.0 104.289726 2291.0 109.496819 2376.0 121.633003 2217.0 134.02449 43331.0 154.090485 2426.0 161.571014 2698.0 212.016174 3078.0 235.926041 3025.0 239.095123 35967.0 271.085297 30784.0 355.144775 16306.0 356.153107 3669.0 371.176117 862680.0 384.444885 2626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105620 PEPMASS=363.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(N-phenylcarbamoyl)phenyl]carbamoyl}propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(O)=Nc1ccccc1 INCHI=InChI=1S/C19H20N2O4/c1-2-25-18(23)13-12-17(22)21-16-11-7-6-10-15(16)19(24)20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,21,22) INCHIAUX=KJJMCOKZMYYDII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105620 SCANS=3186 61.995159 2721.0 70.641373 2723.0 79.292313 2727.0 81.761848 2790.0 90.97657 21890.0 158.963516 22759.0 226.083466 4343.0 226.950974 17462.0 235.083466 4520.0 270.072205 7190.0 335.099884 6673.0 345.121307 12387.0 361.347687 4891.0 363.13028 5095613.0 364.929504 3833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105621 PEPMASS=341.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(N-phenylcarbamoyl)phenyl]carbamoyl}propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(O)=Nc1ccccc1 INCHI=InChI=1S/C19H20N2O4/c1-2-25-18(23)13-12-17(22)21-16-11-7-6-10-15(16)19(24)20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,21,22) INCHIAUX=KJJMCOKZMYYDII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105621 SCANS=3187 55.018379 3211.0 76.483963 2619.0 82.394417 2485.0 92.374741 3486.0 101.023071 37509.0 104.284363 3289.0 120.044357 3417.0 129.054642 13391.0 174.03714 5716.0 174.054626 282664.0 202.049438 881764.0 217.822311 2571.0 247.081009 3707.0 248.09111 1616987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105622 PEPMASS=339.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(N-phenylcarbamoyl)phenyl]carbamoyl}propanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(O)=Nc1ccccc1 INCHI=InChI=1S/C19H20N2O4/c1-2-25-18(23)13-12-17(22)21-16-11-7-6-10-15(16)19(24)20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,21,22) INCHIAUX=KJJMCOKZMYYDII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105622 SCANS=3188 50.290791 2562.0 50.36721 2794.0 64.805893 2247.0 76.293747 2720.0 87.177856 2551.0 92.050293 153691.0 92.379784 4085.0 96.618187 2750.0 98.025299 2997.0 104.289574 3091.0 118.029419 3111.0 128.050629 5685.0 130.066086 61087.0 131.049973 5018.0 132.045181 6760.0 144.045242 82348.0 146.06102 11829.0 156.044968 28596.0 157.038544 4392.0 157.053055 119790.0 168.081726 4559.0 171.056458 4009.0 172.040436 10327.0 173.072021 5319.0 174.055786 36717.0 193.076782 66160.0 200.034729 46991.0 206.097 5373.0 211.087509 269163.0 221.071793 4507.0 221.108124 44633.0 231.093811 6209.0 233.072296 13741.0 234.079803 6645.0 239.512115 2807.0 247.087021 5536.0 249.103104 639992.0 254.985901 33460.0 274.992035 4874.0 275.082489 211053.0 278.986725 5549.0 293.093079 2607101.0 298.978607 5943.0 318.98288 13607.0 338.988831 22959.0 339.216797 27403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105623 PEPMASS=375.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(N-phenylcarbamoyl)phenyl]carbamoyl}propanoate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(O)=Nc1ccccc1 INCHI=InChI=1S/C19H20N2O4/c1-2-25-18(23)13-12-17(22)21-16-11-7-6-10-15(16)19(24)20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,21,22) INCHIAUX=KJJMCOKZMYYDII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105623 SCANS=3189 51.845989 2438.0 54.607571 2519.0 54.790489 2171.0 57.792549 2070.0 65.772057 2272.0 75.445213 2096.0 77.49395 2181.0 79.781174 2102.0 92.05014 3056.0 95.190613 2393.0 96.291702 2267.0 96.371681 2388.0 102.956741 51246.0 111.373383 2634.0 112.985451 11282.0 121.510727 2183.0 144.045731 2829.0 146.987228 2785.0 170.944321 5451.0 196.790619 3054.0 200.036026 2414.0 211.088364 11290.0 238.930649 18355.0 242.986801 12190.0 249.103149 35842.0 266.990051 2434.0 275.083405 4203.0 275.744598 2358.0 293.093201 209060.0 306.918884 3412.0 330.980103 4676.0 334.976837 13817.0 339.135773 4129.0 354.980194 41839.0 374.98587 61390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105624 PEPMASS=404.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1 INCHI=InChI=1S/C20H22BrNO3/c1-11-16(19(24)25-4)17(12-6-5-7-13(21)8-12)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,17,22H,9-10H2,1-4H3 INCHIAUX=QKMSODBVRKUPMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105624 SCANS=3190 56.491798 3549.0 63.97216 3300.0 66.538918 3149.0 83.04921 16082.0 141.002411 3493.0 155.821915 3323.0 172.784271 3985.0 180.837433 3097.0 184.100296 3176.0 188.107529 7308.0 192.065521 43597.0 209.08371 99034.0 210.09108 15008.0 216.102066 100066.0 223.099121 60019.0 236.07045 8116.0 248.127945 3337352.0 250.085312 6960.0 264.137878 6509.0 265.145355 68581.0 276.13916 40291.0 278.118225 36771.0 288.00119 20774.0 292.132843 520224.0 293.102753 7690.0 293.140625 235985.0 315.995453 55948.0 338.016449 4278.0 344.062744 24122.0 354.048828 35268.0 370.042969 124604.0 372.05899 2813029.0 404.085266 5300717.0 406.191925 4150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105625 PEPMASS=402.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1 INCHI=InChI=1S/C20H22BrNO3/c1-11-16(19(24)25-4)17(12-6-5-7-13(21)8-12)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,17,22H,9-10H2,1-4H3 INCHIAUX=QKMSODBVRKUPMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105625 SCANS=3191 61.311298 2795.0 61.987961 17532.0 66.741653 2804.0 78.918663 1154647.0 92.37381 3465.0 96.929321 3423.0 129.97583 30293.0 152.071808 13702.0 157.968277 2926.0 164.071365 3469.0 170.097687 5963.0 177.078979 3124.0 188.108643 16157.0 192.274796 3195.0 197.964111 4986.0 200.108612 4177.0 202.124802 4792.0 203.015152 3235.0 204.104019 6657.0 208.324005 14171.0 213.080246 3499.0 214.086899 3340.0 216.066788 4308.0 218.119934 5897.0 228.103897 33281.0 230.082138 11706.0 231.09079 11091.0 246.113754 615238.0 355.021851 5679.0 364.838562 3602.0 370.046265 38538.0 402.071381 3236449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105626 PEPMASS=426.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1 INCHI=InChI=1S/C20H22BrNO3/c1-11-16(19(24)25-4)17(12-6-5-7-13(21)8-12)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,17,22H,9-10H2,1-4H3 INCHIAUX=QKMSODBVRKUPMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105626 SCANS=3192 56.64027 2726.0 63.168751 2447.0 63.903419 2664.0 92.367401 3454.0 156.817154 2916.0 220.613785 3797.0 230.411316 2704.0 289.927216 3247.0 307.758453 3366.0 423.809509 2752.0 426.067047 2812850.0 428.349213 2980.0 444.078003 20893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105627 PEPMASS=438.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1 INCHI=InChI=1S/C20H22BrNO3/c1-11-16(19(24)25-4)17(12-6-5-7-13(21)8-12)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,17,22H,9-10H2,1-4H3 INCHIAUX=QKMSODBVRKUPMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105627 SCANS=3193 78.918663 207093.0 82.082603 2721.0 82.402367 3312.0 88.783447 2452.0 92.381821 3335.0 118.659897 2512.0 119.989853 2861.0 136.21756 3068.0 176.106812 2523.0 193.625931 2669.0 221.777878 3064.0 243.215408 2736.0 246.11377 222270.0 351.580444 2670.0 360.041382 4344.0 370.042786 19225.0 402.07135 1762121.0 406.050446 9330.0 420.064728 21158.0 438.045868 53801.0 612.740784 2909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105628 PEPMASS=317.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetyl)benzimidazole-2-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)19(24)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=BQOZGVUGFRSHPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105628 SCANS=3194 53.528809 3002.0 61.19043 3030.0 66.739937 3044.0 84.767563 2598.0 94.067017 2911.0 104.280891 3248.0 105.069748 20957.0 115.054192 16115.0 117.057228 13896.0 117.069763 44113.0 118.647263 4086.0 119.084953 6571.0 123.00486 3436.0 129.069733 49708.0 130.064972 138816.0 131.072739 12433.0 132.080673 2456883.0 144.081543 4136.0 146.096252 1004457.0 174.091156 639130.0 186.06488 3202.0 195.826782 3374.0 201.076904 3930.0 215.117218 7447.0 316.12677 3876.0 317.139008 5311461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105629 PEPMASS=339.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetyl)benzimidazole-2-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)19(24)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=BQOZGVUGFRSHPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105629 SCANS=3195 53.738762 2216.0 71.386467 2770.0 82.398087 2985.0 104.28582 3164.0 136.211411 3224.0 164.688141 2507.0 164.721313 2486.0 337.51651 2914.0 339.120972 1848753.0 357.131744 10719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105630 PEPMASS=351.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetyl)benzimidazole-2-carbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)19(24)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=BQOZGVUGFRSHPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105630 SCANS=3196 64.468498 2533.0 66.835831 2141.0 82.409317 3462.0 88.351982 2197.0 89.158287 2279.0 92.38929 3635.0 104.298088 2781.0 136.221542 3268.0 174.954987 2635.0 208.922043 4525.0 208.941345 3555.0 266.985535 9375.0 286.991791 8860.0 310.9758 9531.0 330.980194 35028.0 350.988037 93206.0 351.217712 4139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105631 PEPMASS=361.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetyl)benzimidazole-2-carbonitrile CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)19(24)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=BQOZGVUGFRSHPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105631 SCANS=3197 50.40675 2161.0 53.025959 2183.0 61.923328 2270.0 67.179802 2074.0 67.433533 1980.0 72.843582 2433.0 74.992264 2022.0 75.447113 2352.0 94.749107 2682.0 104.289589 2675.0 112.985191 3209.0 118.664101 3038.0 292.981598 5269.0 303.482544 2643.0 320.979218 2823.0 340.984741 4120.0 360.983948 28183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105632 PEPMASS=430.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-ylthio]methyl}-6-methylhyd roquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3nc4cc(C(F)(F)F)ccc4n3C3CC3)c2c1 INCHI=InChI=1S/C22H18F3N3OS/c1-12-2-6-17-16(8-12)13(9-20(29)26-17)11-30-21-27-18-10-14(22(23,24)25)3-7-19(18)28(21)15-4-5-15/h2-3,6-10,15H,4-5,11H2,1H3,(H,26,29) INCHIAUX=RECPURFFORPKIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105632 SCANS=3198 54.276192 3112.0 68.563332 2888.0 68.753906 2912.0 73.271202 2662.0 73.493378 2731.0 73.945053 3856.0 80.204102 2863.0 80.501907 2569.0 82.388618 3492.0 92.366737 4730.0 116.347343 3026.0 120.514137 3444.0 127.017723 3007.0 136.193253 4535.0 144.080627 341782.0 148.525726 3093.0 148.944611 2901.0 154.063171 3340.0 160.075836 7564.0 172.075409 401767.0 173.083221 281566.0 173.100388 5153.0 174.091599 4468.0 176.052902 12982.0 187.047241 6318.0 188.051956 11287.0 189.023895 80274.0 189.04097 5209.0 197.082382 4219.0 198.09169 5528.0 200.056839 5547.0 201.347534 3160.0 204.047516 378309.0 205.057724 3173.0 206.063583 3562.0 210.09285 3295.0 212.106094 5688.0 213.064072 4027.0 213.101639 5529.0 220.080688 4458.0 223.013397 4611.0 224.055527 7437.0 225.062897 49584.0 227.078568 297582.0 228.542679 3478.0 229.00386 12734.0 238.036179 5862.0 239.048264 5475.0 239.078293 67131.0 243.01918 123081.0 244.078476 18348.0 254.060532 4040.0 257.034912 15287.0 258.043701 7698.0 298.254944 3352.0 307.89032 3246.0 336.096619 4962.0 354.5336 3308.0 355.091766 22484.0 356.099609 52809.0 368.099487 25040.0 382.116119 19433.0 396.130615 74035.0 397.139008 47347.0 408.116638 101660.0 410.11264 81683.0 428.123199 457536.0 430.118713 3605734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105633 PEPMASS=452.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-ylthio]methyl}-6-methylhyd roquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3nc4cc(C(F)(F)F)ccc4n3C3CC3)c2c1 INCHI=InChI=1S/C22H18F3N3OS/c1-12-2-6-17-16(8-12)13(9-20(29)26-17)11-30-21-27-18-10-14(22(23,24)25)3-7-19(18)28(21)15-4-5-15/h2-3,6-10,15H,4-5,11H2,1H3,(H,26,29) INCHIAUX=RECPURFFORPKIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105633 SCANS=3199 82.39325 3422.0 92.370392 3250.0 98.016792 2434.0 150.595734 2532.0 195.064819 29650.0 226.029327 11133.0 262.521698 2868.0 452.100494 2065589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105634 PEPMASS=428.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-{[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-ylthio]methyl}-6-methylhyd roquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3nc4cc(C(F)(F)F)ccc4n3C3CC3)c2c1 INCHI=InChI=1S/C22H18F3N3OS/c1-12-2-6-17-16(8-12)13(9-20(29)26-17)11-30-21-27-18-10-14(22(23,24)25)3-7-19(18)28(21)15-4-5-15/h2-3,6-10,15H,4-5,11H2,1H3,(H,26,29) INCHIAUX=RECPURFFORPKIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105634 SCANS=3200 50.406731 2287.0 73.966103 3347.0 104.300888 3333.0 119.655258 3008.0 120.484451 2523.0 185.033066 12490.0 197.95343 2515.0 208.457657 9745.0 215.997375 41086.0 257.03653 103332.0 291.883484 11550.0 343.981964 3537.0 359.07019 9721.0 359.871704 3049.0 387.067139 12330.0 428.104736 279872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105635 PEPMASS=483.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[3-(2-chlorophenyl)-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4- diazepin-11-yl)]-6-methylchromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3ccccc3Cl)C4)c(=O)c2c1 INCHI=InChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3 INCHIAUX=GTIJUYRURIFXCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105635 SCANS=3201 73.949547 3759.0 82.394867 3769.0 83.393463 3017.0 119.059578 5621.0 121.655128 3275.0 132.067291 5205.0 133.075821 75943.0 135.043655 41089.0 138.9944 24563.0 157.07608 24780.0 161.059387 174557.0 164.995316 5518.0 165.009903 115852.0 169.076004 4449.0 173.059036 29281.0 183.091034 4734.0 185.070251 64472.0 187.074203 4129.0 191.069656 16156.0 211.085632 19819.0 213.05394 36849.0 255.067062 18842.0 278.893707 4505.0 281.083008 8260.0 287.114594 14309.0 288.921997 4909.0 292.075684 3519.0 297.078461 18689.0 303.114014 6919.0 305.083771 27454.0 307.098022 4164.0 309.067566 18788.0 310.085205 4833.0 313.078491 6150.0 317.127808 5579.0 320.400208 3339.0 323.093536 1891816.0 331.098938 25592.0 343.14566 3772.0 345.119476 4318.0 347.089264 8473.0 349.109192 508436.0 351.077637 32011.0 365.092957 20970.0 375.084198 4851.0 395.954071 3647.0 398.135437 7098.0 457.697388 3719.0 465.135712 168166.0 466.120911 4683.0 481.135376 13376.0 483.146057 6801862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105636 PEPMASS=481.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[3-(2-chlorophenyl)-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4- diazepin-11-yl)]-6-methylchromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3ccccc3Cl)C4)c(=O)c2c1 INCHI=InChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3 INCHIAUX=GTIJUYRURIFXCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105636 SCANS=3202 60.54533 3289.0 76.568733 3100.0 104.300171 3904.0 107.050179 129751.0 114.416489 3366.0 117.045723 224362.0 131.061493 16298.0 135.045197 39054.0 136.226822 3172.0 143.061356 3661.0 147.044754 13085.0 149.060547 64868.0 151.040009 3805.0 154.411194 3193.0 155.94043 3819.0 159.044632 27170.0 163.07608 13663.0 167.06134 11536.0 180.060898 2845.0 183.056488 6282.0 209.072357 37234.0 217.07695 56107.0 233.07132 27678.0 235.087387 74486.0 247.0858 6207.0 265.097748 21895.0 293.109772 3508.0 301.096924 4053.0 308.070709 3866.0 311.118774 5519.0 315.113403 6378.0 319.06427 6468.0 321.07959 328448.0 329.084717 215983.0 333.077423 21229.0 337.097687 5584.0 345.079437 30671.0 347.095428 189019.0 350.07193 3556.0 351.115631 32274.0 363.081055 14749.0 369.124817 4499.0 373.073547 47567.0 427.14328 12023.0 440.977539 4448.0 445.109955 4327.0 463.121704 213253.0 481.131897 2373379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105637 PEPMASS=505.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[3-(2-chlorophenyl)-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4- diazepin-11-yl)]-6-methylchromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3ccccc3Cl)C4)c(=O)c2c1 INCHI=InChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3 INCHIAUX=GTIJUYRURIFXCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105637 SCANS=3203 63.870399 2606.0 82.398773 3301.0 88.848083 2758.0 95.992477 3049.0 180.127884 2884.0 373.059174 95571.0 373.109467 4947.0 437.191406 11066.0 446.203552 3158.0 450.662354 3116.0 450.752777 3097.0 464.158112 4192.0 505.127777 3116071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105638 PEPMASS=527.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[3-(2-chlorophenyl)-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4- diazepin-11-yl)]-6-methylchromen-4-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3ccccc3Cl)C4)c(=O)c2c1 INCHI=InChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3 INCHIAUX=GTIJUYRURIFXCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105638 SCANS=3204 53.431122 2493.0 92.393272 3463.0 104.299004 2853.0 111.063263 3484.0 166.055115 2477.0 208.007965 4742.0 208.029083 13552.0 222.181671 2265.0 435.974487 2630.0 442.982819 3339.0 481.133667 26392.0 526.987671 11268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105639 PEPMASS=340.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O2S/c1-2-12-7-9-13(10-8-12)19-16(22)11-24-18-20-15-6-4-3-5-14(15)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=YBOIMOCGJGWWTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105639 SCANS=3205 58.796131 2978.0 77.039253 3530.0 82.390373 4670.0 90.034698 3923.0 94.065041 5408.0 104.274323 4171.0 106.06517 31383.0 115.716583 3269.0 122.096367 402067.0 125.320969 3638.0 132.044388 1105525.0 133.051804 3905.0 134.060074 51798.0 134.09668 28998.0 145.040695 12432.0 150.054947 201737.0 151.96254 3193.0 156.657669 3363.0 157.961868 3410.0 162.000336 4058.0 162.09256 5522.0 177.662369 3484.0 188.489716 3950.0 191.027237 966389.0 193.042511 4953.0 200.981476 3234.0 219.022125 8052489.0 241.00441 3841.0 281.4758 3459.0 298.101685 5798.0 322.100952 11138.0 340.11087 649735.0 340.185516 17055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105640 PEPMASS=338.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O2S/c1-2-12-7-9-13(10-8-12)19-16(22)11-24-18-20-15-6-4-3-5-14(15)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=YBOIMOCGJGWWTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105640 SCANS=3206 57.97514 13842.0 66.744301 3768.0 67.436493 3026.0 67.908203 2786.0 80.063713 2826.0 118.656013 3091.0 122.399986 2825.0 145.040878 38119.0 145.076904 63468.0 161.035553 40767.0 176.005142 4288.0 177.012955 320417.0 189.013397 34150.0 191.028656 253151.0 191.048828 4476.0 208.539734 2834.0 209.628342 7097.0 217.007751 136880.0 222.359375 3324.0 256.690796 3099.0 264.11441 4249829.0 282.209351 3097.0 294.104675 3701.0 304.108185 4552.0 317.985657 5152.0 338.097198 1313329.0 338.810486 3070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105641 PEPMASS=362.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O2S/c1-2-12-7-9-13(10-8-12)19-16(22)11-24-18-20-15-6-4-3-5-14(15)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=YBOIMOCGJGWWTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105641 SCANS=3207 57.18795 3115.0 61.98468 3530.0 71.266083 3262.0 75.264839 3556.0 91.143387 3040.0 100.662498 3251.0 104.267326 4117.0 108.404709 3632.0 118.635139 3930.0 132.044342 65701.0 150.055115 14804.0 150.081085 2960.0 167.020889 16211.0 169.037094 13217.0 191.026627 40386.0 191.837601 3026.0 213.008926 36918.0 215.024582 53086.0 216.045959 25827.0 219.022003 370114.0 220.024521 7347.0 221.017151 57364.0 241.003723 497212.0 282.029785 5556.0 288.108429 34706.0 319.884705 4221.0 333.056458 4063.0 360.324249 7602.0 361.086456 4917.0 362.092651 13215306.0 363.874023 8062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105642 PEPMASS=259.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 8-methyl-1,2,3,4-tetrahydropyridino[4,3-b]indole-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1 INCHI=InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3 INCHIAUX=HSVKCHIAGOIUCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105642 SCANS=3208 58.065529 6286.0 58.646759 3235.0 60.530449 3022.0 66.733612 3177.0 72.336952 3337.0 73.941849 2996.0 89.027573 3418.0 90.40712 3091.0 90.591957 3660.0 92.36602 4404.0 101.557953 3174.0 102.054817 50866.0 104.27037 5367.0 128.061905 15271.0 143.073639 6707.0 143.08519 127107.0 144.067734 9112.0 144.080505 234566.0 146.096848 4918.0 153.069382 6074.0 154.065033 24347.0 155.072617 281396.0 156.082382 4782.0 157.089676 5789.0 158.096161 662956.0 160.111908 69330.0 168.080536 4589.0 169.088943 15115.0 169.522461 9068.0 170.0961 10973745.0 170.672195 7057.0 172.097809 3600.0 172.112427 32989.0 185.107407 21623.0 186.113693 50985.0 187.122879 73570.0 198.078003 18829.0 198.127411 8127.0 213.101761 427201.0 215.11647 5194.0 216.101883 22994.0 230.120071 81711.0 231.111908 76058.0 244.118149 4918.0 259.143494 4392250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105643 PEPMASS=258.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 8-methyl-1,2,3,4-tetrahydropyridino[4,3-b]indole-2-carboxylate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1 INCHI=InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3 INCHIAUX=HSVKCHIAGOIUCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105643 SCANS=3209 53.085201 2509.0 55.094711 2076.0 73.200813 2384.0 81.365273 2529.0 92.372612 2914.0 121.083656 3705.0 131.933029 2338.0 157.088486 64364.0 170.096252 4805.0 185.10704 102890.0 185.125732 4791.0 186.110306 83654.0 198.647919 2521.0 229.096771 1173240.0 230.099976 350191.0 257.128601 5489.0 258.131378 758826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105644 PEPMASS=308.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-cyclopentylethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCC2CCCC2)cc(OC)c1OC INCHI=InChI=1S/C17H25NO4/c1-20-14-10-13(11-15(21-2)16(14)22-3)17(19)18-9-8-12-6-4-5-7-12/h10-12H,4-9H2,1-3H3,(H,18,19) INCHIAUX=KZVHZCODZIRMNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105644 SCANS=3210 55.054691 58000.0 57.593571 3112.0 57.958939 2812.0 66.749382 3225.0 69.070297 25164.0 73.008018 2691.0 77.678391 2569.0 81.070221 4173.0 95.085457 40610.0 97.101059 43011.0 109.064934 30869.0 110.760902 2695.0 137.059464 38722.0 137.247879 3319.0 138.067429 25205.0 139.039276 4020.0 139.075043 4548.0 153.05455 4452.0 154.062241 1104593.0 165.449905 3102.0 169.085663 611487.0 195.064941 209502.0 201.811478 3076.0 308.184875 2673639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105645 PEPMASS=330.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-cyclopentylethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCC2CCCC2)cc(OC)c1OC INCHI=InChI=1S/C17H25NO4/c1-20-14-10-13(11-15(21-2)16(14)22-3)17(19)18-9-8-12-6-4-5-7-12/h10-12H,4-9H2,1-3H3,(H,18,19) INCHIAUX=KZVHZCODZIRMNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105645 SCANS=3211 55.722519 2844.0 59.258129 2178.0 65.408241 2148.0 98.984032 17476.0 105.033234 3858.0 116.118332 2261.0 118.661392 3877.0 119.748596 2550.0 136.75235 2360.0 140.481461 2601.0 174.992188 2882.0 185.428329 2439.0 303.141937 2311.0 306.064362 2515.0 330.16687 1558083.0 332.987732 2509.0 348.176819 112954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105646 PEPMASS=342.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-cyclopentylethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCC2CCCC2)cc(OC)c1OC INCHI=InChI=1S/C17H25NO4/c1-20-14-10-13(11-15(21-2)16(14)22-3)17(19)18-9-8-12-6-4-5-7-12/h10-12H,4-9H2,1-3H3,(H,18,19) INCHIAUX=KZVHZCODZIRMNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105646 SCANS=3212 60.22892 2114.0 60.254261 2264.0 73.897591 2072.0 82.414886 2568.0 92.40242 2204.0 107.599022 2232.0 119.810493 2239.0 138.556259 2634.0 160.103378 2226.0 287.384003 2247.0 321.98175 4394.0 341.987305 4627.0 342.236725 3420.0 342.980286 2917.0 532.20166 2373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105647 PEPMASS=360.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1N=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H21NO6/c1-5-26-19(22)13-8-6-7-9-14(13)20-18(21)12-10-15(23-2)17(25-4)16(11-12)24-3/h6-11H,5H2,1-4H3,(H,20,21) INCHIAUX=OHHVZJHQGLDEJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105647 SCANS=3213 73.953819 3802.0 76.94313 3275.0 79.05452 22064.0 80.383163 3030.0 81.03373 4707.0 81.070061 11353.0 96.057442 4080.0 108.056778 3116.0 109.064659 19662.0 111.080528 4271.0 113.022827 4445.0 113.059433 4359.0 119.085457 26626.0 122.036057 14932.0 124.051682 17332.0 128.046799 17009.0 139.075287 62611.0 141.018005 18268.0 146.02272 4081.0 151.039291 4701.0 152.046585 57647.0 156.041367 28508.0 167.069443 3991.0 185.080399 11835.0 194.362396 3544.0 195.065063 4223857.0 195.771591 6059.0 195.790543 3310.0 196.068466 12702.0 231.713776 2911.0 241.060608 2833.0 314.101562 32591.0 336.890045 3247.0 343.050537 2823.0 360.142242 17702.0 360.361816 52179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105648 PEPMASS=382.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1N=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H21NO6/c1-5-26-19(22)13-8-6-7-9-14(13)20-18(21)12-10-15(23-2)17(25-4)16(11-12)24-3/h6-11H,5H2,1-4H3,(H,20,21) INCHIAUX=OHHVZJHQGLDEJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105648 SCANS=3214 52.955299 3612.0 54.792061 3358.0 59.60474 4158.0 75.308388 3159.0 91.053329 3256.0 118.668373 5460.0 169.777283 2917.0 354.091888 5646.0 367.103333 20961.0 382.125519 10019802.0 392.299011 3532.0 400.135284 6169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105649 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pinocembrine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 INCHIAUX=URFCJEUYXNAHFI-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105649 SCANS=3215 54.57666 4743.0 55.931862 4224.0 58.035969 4445.0 60.556931 5840.0 63.02364 70330.0 65.00293 159939.0 67.018646 6218.0 83.013771 286920.0 95.012756 4788.0 106.115097 5312.0 107.013947 330620.0 108.021637 6447.0 123.008911 12398.0 125.024567 45554.0 129.4552 5082.0 133.029602 12406.0 136.016251 31880.0 137.863632 4837.0 141.07077 11858.0 145.06601 302886.0 151.003647 849686.0 158.951309 24162.0 164.011856 111217.0 167.087097 21497.0 169.014221 30093.0 169.065765 181994.0 171.04512 239873.0 172.053177 49405.0 177.019775 35817.0 183.081436 68144.0 185.061508 61635.0 187.07634 257958.0 193.066345 24830.0 196.001358 38280.0 208.242859 24692.0 211.076614 394573.0 213.055756 971559.0 227.070923 84508.0 254.004868 12269.0 254.057709 9736.0 255.066498 23169856.0 256.134918 12087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105650 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pinocembrine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 INCHIAUX=URFCJEUYXNAHFI-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105650 SCANS=3216 53.133072 3160.0 59.43335 3000.0 68.997673 4493.0 79.05468 19715.0 87.197723 3572.0 88.542763 3094.0 91.05423 52954.0 103.054047 175368.0 104.019493 3436.0 105.033493 26322.0 105.069946 6473.0 107.048988 88812.0 111.00769 27276.0 116.890244 3590.0 117.069672 3878.0 123.043991 13827.0 127.0392 6799.0 128.430725 3365.0 129.01796 5336.0 131.049042 1877258.0 145.064743 22361.0 147.080856 27918.0 151.038742 139642.0 153.018051 2880876.0 156.088821 3396.0 171.02829 58164.0 173.059494 130900.0 179.033142 78262.0 188.46405 3500.0 191.069809 56957.0 211.075653 4926.0 215.069534 90451.0 229.085403 5378.0 239.06958 28088.0 256.014374 15153.0 257.080261 11000137.0 258.155701 14069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105651 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pinocembrine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 INCHIAUX=URFCJEUYXNAHFI-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105651 SCANS=3217 60.36903 2263.0 67.504807 2242.0 102.956779 4708.0 104.798897 2396.0 165.864807 3012.0 255.068253 3736.0 306.918396 5303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105652 PEPMASS=305.152 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BERBAMINE CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105652 SCANS=3218 56.233089 39352.0 58.065521 80610.0 67.05442 83695.0 79.054153 204874.0 91.054237 277505.0 94.040871 86554.0 95.04911 290441.0 103.053902 82637.0 107.048912 1157780.0 108.05703 1022681.0 109.02771 84506.0 115.054413 75816.0 117.069199 73782.0 119.048668 85043.0 120.057419 50129.0 121.064842 363754.0 123.034241 58481.0 123.043907 994288.0 129.069061 52244.0 131.049301 677811.0 132.080704 211681.0 133.064758 167500.0 135.043686 86165.0 135.079742 73084.0 137.059647 1404138.0 143.048904 105007.0 144.056519 76260.0 145.064392 297313.0 145.088058 46261.0 146.072479 102257.0 147.080368 294864.0 149.059677 62588.0 149.082535 47884.0 150.067398 45840.0 151.075485 510781.0 158.072418 1082660.0 159.079514 217753.0 160.076019 560947.0 160.088959 98224.0 161.059113 289161.0 161.081909 87233.0 162.068542 151779.0 162.090485 73290.0 163.075485 704145.0 165.090561 183156.0 167.069839 63343.0 167.084946 48109.0 170.580032 52191.0 173.059357 424170.0 174.067368 217576.0 174.091141 1049831.0 175.076553 273864.0 175.098511 336251.0 176.067963 55812.0 176.083878 353658.0 176.107193 472036.0 177.05455 61960.0 178.085419 111293.0 181.085648 82668.0 182.579575 71026.0 183.08017 54786.0 183.394028 42484.0 183.588272 184665.0 188.083145 3078826.0 188.103531 120595.0 189.08725 277205.0 189.588806 364290.0 190.085159 751029.0 190.593719 46312.0 191.070984 126489.0 191.093491 494424.0 192.101654 2370067.0 193.073456 76801.0 193.105621 129783.0 195.080093 110538.0 197.058334 61510.0 197.094604 206584.0 198.101685 2889259.0 198.60318 354461.0 199.075012 771577.0 200.081467 216145.0 203.091248 58340.0 204.101837 476127.0 205.087631 62165.0 205.108871 291264.0 206.081757 568559.0 206.116943 183550.0 207.081253 59210.0 209.095627 65528.0 211.075882 313916.0 212.081558 60395.0 213.090759 1109542.0 215.602905 99518.0 218.116989 53016.0 219.080658 70516.0 220.093826 238903.0 220.59552 81713.0 221.101059 90011.0 222.109665 382134.0 223.075775 80578.0 223.110367 92399.0 224.082718 101488.0 225.090027 548462.0 227.106705 354067.0 228.107559 553408.0 229.097397 65493.0 233.095703 66308.0 235.07605 91828.0 235.112579 53867.0 235.601608 96383.0 236.104507 75270.0 237.090897 414140.0 238.098221 350818.0 239.105637 262878.0 240.113556 111811.0 241.083832 64753.0 241.10994 176746.0 244.097183 65135.0 245.098419 52355.0 249.089493 106040.0 250.098801 213456.0 250.580536 60833.0 251.105759 222106.0 252.113388 80487.0 253.084656 101610.0 255.101517 189791.0 258.094818 181450.0 260.114349 63048.0 265.085388 323712.0 266.091553 87945.0 266.598236 74840.0 267.100647 319370.0 268.109406 306580.0 269.117279 69173.0 270.123291 53556.0 273.614929 69734.0 274.115967 486877.0 275.114288 54634.0 277.08548 68797.0 279.101257 237800.0 280.108276 1181057.0 281.079437 93681.0 281.115265 346311.0 282.118011 689293.0 282.618958 95797.0 283.093719 72929.0 283.630524 543656.0 285.111908 196947.0 289.125122 63871.0 289.629974 7585377.0 290.131836 1609516.0 290.638306 1425392.0 291.137238 101417.0 295.098175 61669.0 296.103943 277173.0 296.146179 68401.0 297.110962 189932.0 297.641357 386689.0 304.144836 86076.0 304.646606 108684.0 305.151093 193437024.0 305.652618 36907340.0 305.716095 195013.0 305.735168 223090.0 320.128632 72822.0 323.126923 78100.0 325.664307 326915.0 328.152222 66455.0 343.131439 232313.0 344.140808 63313.0 345.150421 60682.0 348.130585 60136.0 354.17038 62582.0 355.128296 71401.0 359.12674 180726.0 366.169891 525237.0 370.117767 51298.0 373.143524 78890.0 378.17392 86858.0 381.177521 183632.0 383.195618 294674.0 385.140747 368854.0 386.151367 70902.0 387.15686 371954.0 391.1763 106014.0 395.194153 66115.0 397.142029 58841.0 410.172119 63193.0 412.160065 189292.0 428.180603 93580.0 444.17923 214506.0 456.214111 558234.0 457.216888 91153.0 458.188629 454819.0 472.216034 52539.0 489.162689 98229.0 491.184387 93193.0 493.200134 66610.0 501.234558 168064.0 503.176392 71663.0 503.251434 224109.0 504.189667 281526.0 505.160797 61450.0 507.217987 77434.0 520.201843 486114.0 523.212646 209470.0 534.222656 190654.0 535.211365 962423.0 536.212402 243728.0 537.234863 58901.0 551.231201 57928.0 566.252808 9735984.0 567.256226 1460453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105653 PEPMASS=305.152 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BERBAMINE CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105653 SCANS=3219 63.469261 3179.0 68.136551 2517.0 69.347008 2770.0 73.195152 2504.0 75.972328 2944.0 77.668137 2618.0 91.054291 6778.0 92.366951 4636.0 94.041229 5943.0 95.049248 11524.0 107.049149 45302.0 108.057564 20872.0 109.145401 2887.0 119.048698 4053.0 121.064743 12474.0 123.044243 34258.0 133.064438 3768.0 135.238403 2855.0 137.059708 4548.0 144.057114 3743.0 145.065002 5545.0 146.072327 17236.0 151.0755 4272.0 157.885086 2881.0 158.072662 55993.0 159.078903 4274.0 161.059387 5130.0 162.0914 14953.0 165.090271 3740.0 167.070053 4858.0 170.580536 6742.0 173.059555 3339.0 174.067139 3259.0 174.091187 6819.0 175.080002 3088.0 175.099426 3489.0 176.107025 5357.0 188.083221 32564.0 189.091537 3058.0 189.588364 13066.0 190.085922 12226.0 191.093933 48281.0 192.101425 4811.0 195.080307 3625.0 198.101852 68315.0 198.603867 4981.0 199.074554 24262.0 204.100891 6974.0 205.108292 5524.0 206.117767 3408.0 211.075439 6059.0 213.090881 37112.0 220.596054 15004.0 221.098068 3937.0 222.111908 27857.0 225.091248 13228.0 227.106354 30221.0 228.108536 21238.0 236.108795 3355.0 237.090729 11529.0 241.109955 3389.0 249.093277 3095.0 250.099442 5551.0 254.092987 3826.0 262.22821 3341.0 263.904633 6072.0 265.084656 3930.0 266.610046 3356.0 267.098999 4151.0 268.108459 3983.0 274.110687 5026.0 280.108704 6373.0 281.866333 3836.0 282.12204 5883.0 283.627502 4228.0 289.630096 172768.0 290.131317 32599.0 290.637573 47768.0 297.639008 6340.0 303.767059 4785.0 304.648956 3951.0 305.151306 4872185.0 305.652924 1073097.0 305.736023 4780.0 354.167389 4443.0 355.133606 3657.0 362.983917 3502.0 366.169281 25729.0 383.196259 23448.0 427.602448 4008.0 428.183899 5681.0 456.215942 12092.0 457.220764 3952.0 458.197357 5517.0 472.202484 4218.0 489.164062 3232.0 495.216156 3462.0 520.207214 6852.0 523.209534 4391.0 535.215698 37399.0 536.211121 13850.0 566.253052 238837.0 567.258484 48631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105654 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BERBAMINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105654 SCANS=3220 54.372429 6858.0 56.049919 9919.0 56.464611 6711.0 58.065578 165343.0 73.942993 9532.0 82.387932 7983.0 91.054108 17772.0 103.054123 8527.0 105.070099 13848.0 106.477943 7478.0 107.048698 29212.0 109.028961 9643.0 111.882111 6858.0 115.053886 8078.0 117.069847 8435.0 121.064659 38398.0 127.039032 8583.0 131.049133 53299.0 132.080856 8224.0 133.064896 16750.0 133.088669 69331.0 135.080765 14768.0 137.059464 110432.0 143.049026 56565.0 144.080978 34423.0 145.064819 43538.0 145.088486 15556.0 146.096313 174999.0 147.080185 37840.0 147.10289 9002.0 148.07576 38490.0 151.075089 128243.0 157.946899 8171.0 158.094177 8336.0 159.080399 39412.0 160.051804 15200.0 160.075378 55717.0 160.112061 9770.0 161.059616 27551.0 161.083527 33341.0 162.091019 168933.0 163.075287 46392.0 165.091019 43502.0 167.070648 16201.0 172.07518 8580.0 173.059692 17429.0 174.091232 1180403.0 175.075516 112230.0 175.099289 146609.0 176.070557 64089.0 176.106796 727190.0 177.076843 88173.0 177.091705 33990.0 178.086212 63350.0 180.101624 29888.0 181.063416 9189.0 181.084808 12841.0 187.098999 40600.0 188.069977 17866.0 188.106812 94309.0 189.091019 36950.0 189.114731 59310.0 190.086044 225005.0 191.071838 20003.0 191.093536 303253.0 192.101685 2124909.0 193.087067 7257.0 193.109253 39305.0 199.074524 80377.0 202.085754 10597.0 203.093704 31980.0 204.101486 160222.0 205.087479 15074.0 205.109955 51350.0 206.08078 36597.0 206.117493 121403.0 208.091949 11104.0 209.096741 11118.0 210.067642 10369.0 211.075607 42282.0 213.09079 108195.0 218.117676 58977.0 219.083649 9336.0 219.125153 39894.0 220.096115 35745.0 221.098312 11059.0 222.110596 56296.0 223.075012 34056.0 224.084091 9401.0 224.119217 11745.0 225.090897 100027.0 227.106583 61188.0 233.096619 8570.0 234.10881 13653.0 235.075882 33581.0 235.111282 10697.0 236.08522 11292.0 236.119858 13227.0 237.090225 59300.0 238.09845 62228.0 239.10675 44244.0 240.114166 40475.0 249.090317 13621.0 250.098694 43729.0 251.107208 53499.0 252.080688 8700.0 252.113663 51922.0 253.08493 46438.0 254.119141 11208.0 255.10173 37475.0 263.06601 7617.0 264.080933 7720.0 265.086151 30065.0 265.116669 7443.0 266.091949 18162.0 267.09967 56970.0 268.134583 17941.0 269.080597 9115.0 269.116455 15452.0 279.100739 34064.0 280.106293 96920.0 281.081055 14676.0 281.113342 11218.0 282.125549 27469.0 283.097168 18101.0 285.111572 14896.0 293.115601 12413.0 294.121307 9149.0 295.096008 56414.0 296.104614 32316.0 297.112335 42357.0 298.119171 13513.0 305.117798 7562.0 308.127228 9225.0 310.144775 12874.0 311.126007 16794.0 313.107849 12066.0 320.127686 40276.0 322.144653 38295.0 323.128204 12146.0 324.122986 10457.0 324.158752 11507.0 326.138947 16062.0 334.141724 68646.0 335.153412 61345.0 336.160736 11603.0 337.141418 13430.0 338.13916 45921.0 340.151398 84737.0 341.116913 11703.0 343.132141 38565.0 345.152161 10315.0 348.151825 11541.0 349.154144 9072.0 350.138 100258.0 351.17157 11607.0 352.154449 50837.0 353.187256 13506.0 354.169708 51192.0 355.132141 8830.0 357.149872 16934.0 359.126465 13962.0 363.170105 77580.0 364.17746 13764.0 365.188934 94658.0 366.164917 58218.0 367.164642 43338.0 371.126587 12599.0 373.144135 40159.0 375.163574 15528.0 381.180206 2805290.0 383.194397 16901.0 385.140747 88023.0 386.174072 128493.0 387.157654 15481.0 388.191864 9418.0 395.194824 29713.0 396.204407 38784.0 399.161346 35184.0 402.151031 7681.0 413.187042 11704.0 416.184448 14020.0 417.190796 11494.0 418.200043 18185.0 428.185791 36497.0 429.197418 15860.0 430.201599 13083.0 442.207306 17790.0 472.216095 14338.0 488.165985 8261.0 491.189972 11163.0 502.201691 33812.0 503.190399 32861.0 504.199066 35947.0 505.196991 8707.0 507.211975 10162.0 514.203674 9443.0 516.199768 16686.0 520.202148 77125.0 522.21167 10706.0 523.211731 17308.0 530.197266 11331.0 532.208313 126600.0 533.193848 9392.0 534.225037 108898.0 535.213379 93114.0 536.211914 36827.0 537.230957 12622.0 546.227234 227577.0 547.215637 83043.0 548.205811 91385.0 549.222595 17007.0 550.214783 54832.0 551.22876 11561.0 552.244629 14604.0 561.235901 10223.0 562.219666 189233.0 563.245972 99623.0 564.234802 40892.0 566.252319 482446.0 577.270508 107049.0 578.253174 526871.0 579.2547 47178.0 580.272156 66723.0 593.26532 87908.0 594.273987 44780.0 605.401367 36156.0 607.28656 13879.0 609.295166 37376436.0 613.229919 38184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105655 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BERBAMINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105655 SCANS=3221 55.394421 2948.0 58.065578 40230.0 60.39703 3016.0 66.732857 4073.0 86.400963 4197.0 92.36351 5292.0 94.472961 3261.0 107.049377 4726.0 121.065437 7057.0 126.244843 3656.0 127.586647 3191.0 135.080139 3896.0 137.060074 4532.0 138.306244 3959.0 143.590485 3442.0 145.064117 4699.0 146.097504 6035.0 151.076019 6771.0 159.080765 7571.0 160.075989 6293.0 162.091446 14280.0 167.070267 6117.0 174.091309 69772.0 175.076126 4749.0 175.099335 20678.0 176.107315 79533.0 177.091003 3808.0 178.086319 4178.0 188.107681 7062.0 189.115021 3649.0 190.086105 21208.0 191.093903 7965.0 192.101807 38939.0 199.075424 28601.0 204.101868 22662.0 206.080872 18578.0 206.11821 19413.0 209.951523 5092.0 211.076111 7075.0 213.091583 23258.0 219.125565 6623.0 220.096786 14440.0 222.11232 18611.0 225.091904 14576.0 227.105759 23792.0 234.113083 5001.0 236.082413 4530.0 237.090851 12753.0 238.099503 4516.0 239.106094 5333.0 249.091034 4564.0 250.099442 8144.0 251.107178 6982.0 265.086426 5359.0 266.095795 4322.0 266.127045 4415.0 267.100525 5501.0 280.10965 17665.0 295.097168 5530.0 297.11377 4724.0 303.367859 3466.0 338.13855 4225.0 340.152344 5926.0 343.134033 4864.0 345.148865 6358.0 350.13678 7746.0 354.16922 8392.0 355.131378 6146.0 357.149017 13913.0 365.184662 3917.0 367.170319 3867.0 374.148865 3756.0 381.180328 132086.0 386.173523 8030.0 520.203369 5257.0 532.207214 14137.0 534.225708 7640.0 535.211182 20762.0 546.227844 14079.0 547.216309 7548.0 548.209229 6912.0 550.230835 4559.0 562.22168 8001.0 563.245544 6389.0 564.240967 6315.0 566.251587 64715.0 577.272156 24774.0 578.252319 76995.0 579.275208 4629.0 580.273132 8273.0 593.267395 14613.0 609.295593 4230140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105656 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-acetylbenzimidazolyl)-N-(2-phenoxyethyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1nc2ccccc2n1CC(O)=NCCOc1ccccc1 INCHI=InChI=1S/C19H19N3O3/c1-14(23)19-21-16-9-5-6-10-17(16)22(19)13-18(24)20-11-12-25-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,24) INCHIAUX=VOBSJNWCSQJXKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105656 SCANS=3222 66.731697 22076.0 72.044662 116083.0 73.925667 19230.0 77.039009 21778.0 79.684174 21786.0 82.386124 26911.0 92.360626 26616.0 93.069878 46565.0 105.069839 43380.0 107.049469 46120.0 118.635147 21419.0 119.060303 2443860.0 121.064491 310716.0 126.054779 51839.0 131.060318 8404611.0 132.068115 794378.0 132.079514 53599.0 133.064301 48173.0 133.075638 80361.0 136.075455 100779.0 138.090988 32679.0 150.090958 119749.0 157.950073 23988.0 158.07222 27153.0 159.054932 416556.0 161.070786 956038.0 164.058212 135362.0 173.070847 14902844.0 174.078705 119310.0 175.086716 50822.0 177.065659 951082.0 198.104874 24576.0 201.065689 2599226.0 202.097229 6413763.0 203.105408 28794.0 220.097092 130986.0 226.096832 204238.0 244.107666 4031948.0 296.138885 15126283.0 320.138397 540939.0 338.149231 72048312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105657 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-acetylbenzimidazolyl)-N-(2-phenoxyethyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1nc2ccccc2n1CC(O)=NCCOc1ccccc1 INCHI=InChI=1S/C19H19N3O3/c1-14(23)19-21-16-9-5-6-10-17(16)22(19)13-18(24)20-11-12-25-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,24) INCHIAUX=VOBSJNWCSQJXKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105657 SCANS=3223 62.780628 2789.0 65.649078 2836.0 65.653702 2412.0 92.361259 3714.0 104.350143 3119.0 172.545456 3295.0 235.660385 3061.0 318.121857 28665.0 322.652161 3050.0 360.131287 6527777.0 375.45929 3396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105658 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-acetylbenzimidazolyl)-N-(2-phenoxyethyl)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1nc2ccccc2n1CC(O)=NCCOc1ccccc1 INCHI=InChI=1S/C19H19N3O3/c1-14(23)19-21-16-9-5-6-10-17(16)22(19)13-18(24)20-11-12-25-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,24) INCHIAUX=VOBSJNWCSQJXKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105658 SCANS=3224 79.937813 2310.0 80.477798 2375.0 88.15023 2734.0 93.034477 541094.0 99.417641 2547.0 120.363853 2973.0 136.213364 3295.0 209.570282 9874.0 242.093567 10488.0 303.544128 2272.0 336.135437 165468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105659 PEPMASS=336.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-acetylbenzimidazolyl)-N-(2-phenoxyethyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1nc2ccccc2n1CC(O)=NCCOc1ccccc1 INCHI=InChI=1S/C19H19N3O3/c1-14(23)19-21-16-9-5-6-10-17(16)22(19)13-18(24)20-11-12-25-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,24) INCHIAUX=VOBSJNWCSQJXKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105659 SCANS=3225 64.89518 2307.0 80.457153 2661.0 87.965462 2628.0 89.042526 3041.0 93.034477 3118532.0 131.060898 3428.0 136.213669 2900.0 136.855057 2822.0 173.072662 5734.0 199.051529 14571.0 212.083374 9811.0 242.09404 43392.0 306.041016 2558.0 336.13559 98212.0 336.179016 5001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105660 PEPMASS=314.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzothiazol-2-yl-6-chlorochromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Cl)cc2cc1-c1nc2ccccc2s1 INCHI=InChI=1S/C16H8ClNO2S/c17-10-5-6-13-9(7-10)8-11(16(19)20-13)15-18-12-3-1-2-4-14(12)21-15/h1-8H INCHIAUX=JNINPWQDPPMJQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105660 SCANS=3226 66.047951 3217.0 66.744713 3017.0 92.056862 3633.0 92.382751 4313.0 109.010773 19648.0 110.938828 3307.0 137.36441 3452.0 159.765717 3813.0 223.044785 193532.0 235.043991 5226.0 251.040695 54910.0 257.006561 7445.0 258.013062 15218.0 267.929718 14084.0 270.01413 65033.0 279.034607 6307.0 281.022766 20594.0 286.008575 567427.0 312.572205 17602.0 312.99704 18402.0 314.003479 16441763.0 315.444031 17312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105661 PEPMASS=335.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzothiazol-2-yl-6-chlorochromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Cl)cc2cc1-c1nc2ccccc2s1 INCHI=InChI=1S/C16H8ClNO2S/c17-10-5-6-13-9(7-10)8-11(16(19)20-13)15-18-12-3-1-2-4-14(12)21-15/h1-8H INCHIAUX=JNINPWQDPPMJQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105661 SCANS=3227 58.970581 2237.0 66.191917 2479.0 73.952797 3363.0 83.701012 2261.0 92.376167 2272.0 104.282944 2556.0 118.2435 2366.0 179.140747 2351.0 204.932205 2473.0 208.049164 3138.0 208.067932 5781.0 271.939941 2574.0 335.985504 579218.0 336.219177 3922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105662 PEPMASS=318.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(2-methyl(3-furyl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)c3ccoc3C)c1OC)C(=O)OC2 INCHI=InChI=1S/C16H15NO6/c1-8-10(4-5-22-8)15(18)17-13-12-9(7-23-16(12)19)6-11(20-2)14(13)21-3/h4-6H,7H2,1-3H3,(H,17,18) INCHIAUX=PFHYNRPYBYAIBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105662 SCANS=3228 50.875839 3077.0 53.039261 4645.0 56.31023 2770.0 63.480579 3070.0 67.018044 4334.0 73.504333 3247.0 73.706543 3023.0 73.953117 4773.0 82.401016 4036.0 108.734283 16267.0 109.028252 10536432.0 109.32325 16188.0 185.399918 3395.0 236.053802 3426.0 300.084595 26351.0 318.096069 856586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105663 PEPMASS=340.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(2-methyl(3-furyl))carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)c3ccoc3C)c1OC)C(=O)OC2 INCHI=InChI=1S/C16H15NO6/c1-8-10(4-5-22-8)15(18)17-13-12-9(7-23-16(12)19)6-11(20-2)14(13)21-3/h4-6H,7H2,1-3H3,(H,17,18) INCHIAUX=PFHYNRPYBYAIBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105663 SCANS=3229 60.536121 3249.0 62.115219 2542.0 73.952087 2506.0 78.047623 2783.0 92.376907 3895.0 93.01725 2540.0 97.203712 3050.0 125.087753 2441.0 129.781494 3107.0 136.8685 2927.0 278.873993 2664.0 325.055359 10441.0 340.07843 3700606.0 348.527344 2965.0 358.093262 8599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105664 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2O)c1OC INCHI=InChI=1S/C17H14O5/c1-20-13-9-5-7-11(16(13)21-2)17-15(19)14(18)10-6-3-4-8-12(10)22-17/h3-9,19H,1-2H3 INCHIAUX=KEUIFZDBIBQKJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105664 SCANS=3230 56.361462 2695.0 66.745392 4454.0 69.923714 3156.0 72.074509 2891.0 79.054283 3971.0 93.748047 3849.0 95.049393 4592.0 101.278084 2889.0 105.033417 78417.0 106.791817 3202.0 107.049042 265146.0 121.028229 184108.0 123.043694 3527.0 123.990677 2913.0 133.028244 68892.0 135.043701 17328.0 136.05191 7397.0 137.05954 643491.0 138.067337 151842.0 138.076721 3088.0 145.33136 3622.0 146.03566 15363.0 151.038651 14138.0 151.074875 5931.0 157.978302 3122.0 162.030548 12769.0 163.038559 6200.0 165.054596 82442.0 165.069321 5454.0 183.080078 6179.0 193.04892 5831.0 197.059967 2731.0 209.060165 3337.0 210.067429 4688.0 210.425064 3310.0 211.075378 15500.0 237.053528 29358.0 238.062012 169382.0 238.089493 5531.0 239.069733 141063.0 240.076492 27981.0 241.0495 6037.0 243.101074 94553.0 249.054611 5039.0 253.048706 20308.0 254.150467 3228.0 255.063583 17408.0 256.073151 35379.0 265.049072 118529.0 266.056915 407829.0 267.065094 34410.0 269.044159 26494.0 270.088196 3647.0 271.095886 19688.0 283.060333 34663.0 284.067291 235358.0 297.761322 4915.0 299.090698 6151302.0 300.430237 5504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105665 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2O)c1OC INCHI=InChI=1S/C17H14O5/c1-20-13-9-5-7-11(16(13)21-2)17-15(19)14(18)10-6-3-4-8-12(10)22-17/h3-9,19H,1-2H3 INCHIAUX=KEUIFZDBIBQKJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105665 SCANS=3231 51.833408 2487.0 73.965019 2531.0 77.489578 2650.0 85.091423 2550.0 87.216454 2694.0 92.397903 2942.0 100.468628 2510.0 104.30349 3510.0 108.856613 3315.0 306.049194 13955.0 321.072693 4349260.0 339.079956 5260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105666 PEPMASS=355.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC677240 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)C=Cc2ccc(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C21H22O5/c1-23-18-11-7-15(20(13-18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)14-21(16)26-4/h5-14H,1-4H3/b9-5+,10-6+ INCHIAUX=KSZJPQHIPKEEMF-NXZHAISVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105666 SCANS=3232 52.34351 3455.0 55.018379 15933.0 55.87693 3554.0 56.509911 3603.0 70.968246 3790.0 81.033684 6859.0 91.054153 20940.0 92.389313 4897.0 103.054123 26046.0 105.069847 47054.0 105.857109 3714.0 107.048927 13661.0 119.049728 4241.0 121.06443 43444.0 128.060989 4312.0 129.069824 24013.0 132.057312 5292.0 133.028595 4323.0 135.080368 187892.0 136.051453 4511.0 137.059631 77939.0 137.392883 3398.0 138.067078 5208.0 139.075302 58438.0 144.057068 5594.0 145.064911 20043.0 146.072037 5074.0 147.080215 18841.0 148.051788 223837.0 149.05925 8298.0 151.075302 549378.0 157.064636 7008.0 158.072205 64413.0 159.043076 7170.0 159.080963 33807.0 161.059616 27924.0 161.095505 25412.0 162.067078 5303.0 163.075241 173943.0 164.083038 8620.0 165.054825 57961.0 165.090714 20239.0 167.069839 34403.0 174.067459 206257.0 175.075256 766636.0 176.046692 855935.0 177.090958 44170.0 181.08493 8920.0 185.058701 17384.0 186.067352 67026.0 187.075333 21301.0 189.090866 684372.0 191.070129 3801538.0 199.075043 5992.0 202.062271 74390.0 205.019852 4258.0 212.870789 5977.0 217.085754 3609854.0 267.102417 31721.0 279.103607 5008.0 281.118103 16783.0 282.124847 95655.0 283.094757 13310.0 287.127991 5502.0 291.099335 7021.0 296.138245 6624.0 297.112396 25284.0 298.119171 37962.0 300.134705 38440.0 306.122498 4990.0 308.898315 8480.0 309.109833 30118.0 311.127869 6823.0 312.134796 31374.0 313.142883 446911.0 322.120544 4760.0 323.127991 22443.0 325.10733 4177.0 327.15863 99778.0 331.915314 14460.0 337.142487 20618.0 340.129761 35780.0 355.153473 9117530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105667 PEPMASS=377.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC677240 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)C=Cc2ccc(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C21H22O5/c1-23-18-11-7-15(20(13-18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)14-21(16)26-4/h5-14H,1-4H3/b9-5+,10-6+ INCHIAUX=KSZJPQHIPKEEMF-NXZHAISVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105667 SCANS=3233 58.323872 3087.0 58.400261 2897.0 92.385071 3546.0 100.906013 3162.0 104.293022 4499.0 265.80014 3359.0 308.104065 15079.0 323.127258 477457.0 345.108978 112087.0 347.123352 31020.0 362.112061 4868.0 363.11972 95023.0 377.135437 5920934.0 395.148163 6207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105668 PEPMASS=374.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3-(1,3-dioxolan-2-yl)phenyl)carboxamide CollisionEnergy:102040" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C3OCCO3)c2)cc1OC INCHI=InChI=1S/C18H19NO5/c1-21-15-7-6-12(11-16(15)22-2)17(20)19-14-5-3-4-13(10-14)18-23-8-9-24-18/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,20) INCHIAUX=JDZXUAWKKRGHLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105668 SCANS=3234 57.06778 3090.0 59.990711 53698.0 60.53495 4490.0 69.222633 3135.0 71.990623 98915.0 71.994957 4087.0 79.054413 7935.0 82.397079 3839.0 86.996323 4422.0 87.001427 59975.0 94.04174 4764.0 109.028374 4581.0 109.064667 3987.0 114.99614 445815.0 122.038567 16514.0 125.014603 4637.0 126.031113 5913.0 136.205841 4750.0 137.050827 38923.0 138.55629 3366.0 155.069931 19667.0 157.579575 3703.0 165.054672 1715039.0 166.012024 120197.0 176.069916 19170.0 177.078339 14524.0 208.033905 334983.0 209.024277 3962.0 236.028687 4365798.0 238.053329 4143.0 253.064651 26581.0 356.087067 5671.0 358.06488 24940.0 359.070526 26809.0 372.233429 6391.0 373.08609 6598.0 374.096741 9923507.0 375.975098 6206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105669 PEPMASS=374.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(3-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3cccc(F)c3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-7-6-10(8-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-5-3-4-11(19)9-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=FKHYYSHUIBNRDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105669 SCANS=3235 57.06778 3090.0 59.990711 53698.0 60.53495 4490.0 69.222633 3135.0 71.990623 98915.0 71.994957 4087.0 79.054413 7935.0 82.397079 3839.0 86.996323 4422.0 87.001427 59975.0 94.04174 4764.0 109.028374 4581.0 109.064667 3987.0 114.99614 445815.0 122.038567 16514.0 125.014603 4637.0 126.031113 5913.0 136.205841 4750.0 137.050827 38923.0 138.55629 3366.0 155.069931 19667.0 157.579575 3703.0 165.054672 1715039.0 166.012024 120197.0 176.069916 19170.0 177.078339 14524.0 208.033905 334983.0 209.024277 3962.0 236.028687 4365798.0 238.053329 4143.0 253.064651 26581.0 356.087067 5671.0 358.06488 24940.0 359.070526 26809.0 372.233429 6391.0 373.08609 6598.0 374.096741 9923507.0 375.975098 6206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105670 PEPMASS=372.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(3-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3cccc(F)c3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-7-6-10(8-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-5-3-4-11(19)9-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=FKHYYSHUIBNRDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105670 SCANS=3236 53.690701 2665.0 65.998177 13549.0 66.758118 2470.0 70.983124 20168.0 97.970573 129589.0 100.539337 2814.0 123.009109 6461.0 123.045532 3563.0 135.03627 97965.0 138.985626 40851.0 141.936478 2663.0 148.040726 23941.0 162.001938 12707.0 166.027695 3661.0 167.016434 4015.0 192.500656 2779.0 196.019424 44935.0 197.027847 14906.0 203.004745 11539.0 205.990952 37696.0 208.011337 10863.0 209.026978 21682.0 209.788849 4781.0 211.043381 44279.0 218.999908 3631.0 221.015076 359087.0 234.013672 10984.0 235.926239 17412.0 236.038635 126182.0 247.018768 5258.0 262.026337 2586.0 270.050293 3759.0 298.045593 11171.0 303.234406 3531.0 305.984375 3187.0 314.039825 3824.0 328.057983 6548.0 342.035187 198914.0 356.05191 31862.0 357.058807 169937.0 372.082458 2971992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105671 PEPMASS=396.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(3-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3cccc(F)c3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-7-6-10(8-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-5-3-4-11(19)9-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=FKHYYSHUIBNRDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105671 SCANS=3237 92.761574 2855.0 135.044128 944405.0 136.204376 2668.0 203.070358 111444.0 217.086014 11148.0 245.080826 254399.0 396.079285 565725.0 396.143433 133228.0 414.088562 24052.0 437.104004 37425.0 637.597595 2784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105672 PEPMASS=745.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(3-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3cccc(F)c3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-7-6-10(8-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-5-3-4-11(19)9-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=FKHYYSHUIBNRDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105672 SCANS=3238 73.955994 3634.0 82.937462 3207.0 100.922447 3679.0 111.686142 3033.0 160.440552 3542.0 169.648407 2903.0 187.656601 2923.0 221.014084 4397.0 316.379883 3327.0 372.08194 74214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105673 PEPMASS=347.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl INCHI=InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H INCHIAUX=JBSCMIAEEWZQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105673 SCANS=3239 51.875259 3004.0 56.352501 2766.0 66.735458 2826.0 79.015457 2770.0 88.84623 2625.0 113.749878 2792.0 122.968887 2773.0 155.970123 2519.0 184.181732 3312.0 201.017944 2932.0 239.634644 2854.0 267.080444 4508.0 278.913361 5226.0 311.070953 16058.0 347.048157 4684703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105674 PEPMASS=349.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl INCHI=InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H INCHIAUX=JBSCMIAEEWZQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105674 SCANS=3240 50.533691 2836.0 62.839161 3180.0 65.999001 2798.0 68.997192 16336.0 105.033096 7228.0 125.014877 5226.0 125.147408 3046.0 127.188057 3244.0 136.166504 3520.0 137.023193 41723.0 139.683548 3047.0 165.07048 4353.0 181.064514 148897.0 199.030289 33735.0 212.16333 4179.0 215.025238 34726.0 215.085739 4860.0 216.092133 6681.0 226.078903 3721.0 228.034027 3776.0 228.091705 5255.0 229.100113 7809.0 230.10791 3701.0 239.085114 15297.0 240.092636 14743.0 241.100723 24492.0 242.108459 6352.0 243.02063 6121.0 251.061539 19745.0 252.093323 31807.0 253.099594 12469.0 255.080093 6475.0 257.095459 63906.0 258.102814 43306.0 263.06189 3882.0 268.087738 43410.0 269.09671 56604.0 270.071564 5788.0 270.103546 151755.0 275.062286 23935.0 282.194122 3446.0 285.089752 28463.0 286.098175 520231.0 293.072174 473063.0 303.055908 6107.0 307.528564 4065.0 308.029266 5489.0 313.084991 147969.0 314.091248 12804.0 321.066406 50005.0 325.038483 14544.0 325.53952 7142.0 326.040588 13019.0 328.045227 31140.0 328.547058 26713.0 329.03952 4714.0 337.049469 83221.0 337.551666 77253.0 338.04715 31782.0 343.049011 64495.0 344.05191 86484.0 346.054901 22358.0 346.557404 14378.0 347.052216 4833.0 347.385406 3945.0 348.055634 5602.0 348.557526 21898.0 349.06189 7229571.0 350.063507 13642.0 351.058624 12390.0 361.058258 17608.0 362.060425 24492.0 367.068237 4470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105675 PEPMASS=371.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl INCHI=InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H INCHIAUX=JBSCMIAEEWZQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105675 SCANS=3241 62.475201 2534.0 91.2827 2460.0 104.263313 3941.0 173.596024 2787.0 268.262848 34816.0 282.276703 3294.0 329.545807 14927.0 330.046753 14029.0 338.050659 5213.0 338.549896 39400.0 339.049286 39498.0 343.048462 14350.0 344.051605 5076.0 347.557861 4751.0 348.004669 13880.0 348.051178 3754.0 349.062317 3661.0 350.058075 11789.0 350.554932 3026.0 351.060852 5644.0 352.063568 6337.0 371.043793 3867164.0 389.053131 51727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105676 PEPMASS=695.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl INCHI=InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H INCHIAUX=JBSCMIAEEWZQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105676 SCANS=3242 57.237591 2599.0 62.168968 2665.0 66.597 2628.0 73.944168 3832.0 82.388771 4056.0 153.893616 3236.0 157.950195 3776.0 185.374115 3894.0 265.177612 2955.0 347.048126 360171.0 471.319427 3275.0 573.15155 3136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105677 PEPMASS=397.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-butoxy-3-ethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C23H24O6/c1-4-6-11-28-19-9-7-15(12-20(19)27-5-2)13-21-22(24)17-14-16(23(25)26-3)8-10-18(17)29-21/h7-10,12-14H,4-6,11H2,1-3H3/b21-13- INCHIAUX=SUWASMQOYUCUJT-BKUYFWCQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105677 SCANS=3243 57.07024 12409.0 66.740303 4268.0 66.78624 3015.0 91.053963 4156.0 107.049156 3540.0 115.511917 3235.0 123.03466 4905.0 123.043983 116615.0 131.048233 4318.0 135.044022 7481.0 137.023346 5827.0 145.841949 3365.0 161.022598 13981.0 165.018036 33076.0 167.087051 8766.0 179.033829 193051.0 179.102707 3545.0 195.080124 13137.0 203.069916 56931.0 213.0896 5305.0 219.065231 81166.0 219.172195 3003.0 223.075699 12602.0 224.089203 3651.0 225.053925 14353.0 226.061417 6260.0 229.085297 3874.0 231.064087 4903.0 232.07254 34068.0 235.077805 3380.0 239.06897 13178.0 243.065857 6996.0 251.070038 7058.0 253.04982 34879.0 254.058472 5316.0 257.080505 66183.0 263.034119 7013.0 263.067383 4404.0 266.058655 3681.0 267.065002 167019.0 269.081604 5232.0 281.043762 41749.0 281.079498 15038.0 284.065948 11402.0 285.075287 40674.0 295.059937 199386.0 295.095062 17849.0 296.064026 6765.0 298.047241 5138.0 309.075562 17515.0 311.053864 34955.0 312.061584 117773.0 313.070099 1013001.0 323.091095 20082.0 327.085419 4931.0 338.158569 4574.0 340.092926 23801.0 341.101349 1473194.0 369.131805 19849.0 397.164093 3690984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105678 PEPMASS=396.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-butoxy-3-ethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C23H24O6/c1-4-6-11-28-19-9-7-15(12-20(19)27-5-2)13-21-22(24)17-14-16(23(25)26-3)8-10-18(17)29-21/h7-10,12-14H,4-6,11H2,1-3H3/b21-13- INCHIAUX=SUWASMQOYUCUJT-BKUYFWCQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105678 SCANS=3244 59.954491 2660.0 64.503906 2949.0 102.514137 2671.0 141.544754 3078.0 144.211349 3158.0 148.531891 3076.0 157.981918 3119.0 179.033646 18405.0 209.117477 4820.0 217.331329 3345.0 239.069534 5526.0 255.065018 16083.0 256.072144 3535.0 266.056854 3917.0 281.044586 26995.0 283.059387 118714.0 284.031525 11597.0 284.067383 38470.0 286.046234 11717.0 294.052002 11935.0 295.059662 227051.0 297.077362 4282.0 305.079895 4147.0 311.054443 458480.0 312.062195 280313.0 322.081787 3519.0 323.090454 81630.0 325.067719 11744.0 327.931641 4212.0 339.085663 128076.0 340.093597 1537223.0 341.102844 3273.0 396.156097 1604922.0 397.164886 6077.0 519.265076 3351.0 553.884399 3143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105679 PEPMASS=262.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-ethyl-1-methylprop-2-ynyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC(C)(CC)N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H19NO3/c1-6-15(3,7-2)16-14(17)11-8-9-12(18-4)13(10-11)19-5/h1,8-10H,7H2,2-5H3,(H,16,17) INCHIAUX=AXVWGMWNLRUAEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105679 SCANS=3245 53.039108 11210.0 60.829689 2686.0 65.038986 5081.0 69.61499 2606.0 79.054428 164481.0 81.070068 169620.0 107.049026 44757.0 108.056763 7108.0 109.028183 4578.0 118.667267 4816.0 122.036057 3629.0 124.051773 522954.0 126.030869 3951.0 130.124191 3013.0 133.234222 2652.0 136.22438 4354.0 139.075211 2296005.0 145.78125 3480.0 155.070374 5106.0 164.070847 19403.0 165.054428 1047437.0 167.057419 6882.0 182.080963 3029455.0 182.715637 2842.0 202.085342 7298.0 204.097855 3906.0 218.117386 4390.0 219.1362 5126.0 231.591263 2936.0 233.104263 31461.0 234.113144 6646.0 246.112656 6190.0 247.120499 13640.0 262.14328 2578496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105680 PEPMASS=284.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-ethyl-1-methylprop-2-ynyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC(C)(CC)N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H19NO3/c1-6-15(3,7-2)16-14(17)11-8-9-12(18-4)13(10-11)19-5/h1,8-10H,7H2,2-5H3,(H,16,17) INCHIAUX=AXVWGMWNLRUAEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105680 SCANS=3246 107.955254 2370.0 118.670937 2549.0 260.931824 4660.0 284.125061 2302769.0 302.136871 14695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105681 PEPMASS=299.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-Ethoxyphenyl)-6-fluoro-4-methylcoumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2c(C)c3cc(F)ccc3oc2=O)cc1 INCHI=InChI=1S/C18H15FO3/c1-3-21-14-7-4-12(5-8-14)17-11(2)15-10-13(19)6-9-16(15)22-18(17)20/h4-10H,3H2,1-2H3 INCHIAUX=UABWOOMAZRKCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105681 SCANS=3247 50.895851 3308.0 55.01852 5516.0 57.055061 4109.0 60.404491 4145.0 66.756279 5285.0 75.522011 3393.0 91.054291 34482.0 103.054176 39943.0 107.049469 49283.0 107.056793 5735.0 109.044312 30247.0 114.411087 3861.0 115.053978 6141.0 119.049179 226429.0 119.058899 8878.0 121.028427 21535.0 121.044823 138867.0 122.07373 3931.0 123.023911 20885.0 125.039803 21343.0 131.049149 135313.0 132.057114 6693.0 133.044769 72468.0 137.039291 40853.0 139.019257 5997.0 147.044052 497531.0 147.08046 71985.0 149.039764 203051.0 149.054291 5546.0 149.05986 7883.0 150.047638 19686.0 151.019012 4541.0 159.045212 3897.0 159.080902 7651.0 160.051483 7290.0 165.034637 244762.0 167.086136 7422.0 173.076813 4354.0 175.0746 4941.0 177.017563 3659.0 177.034912 20176.0 177.070435 20856.0 178.043182 5705.0 178.077103 4772.0 179.085098 58659.0 183.060593 8068.0 184.067276 30602.0 187.09259 16354.0 189.068817 5769.0 190.018341 4570.0 191.050613 18227.0 192.370834 4449.0 195.079727 43760.0 197.075821 90112.0 199.054184 5044.0 199.092911 9367.0 200.063599 23855.0 201.070282 9338.0 208.068115 15927.0 209.076462 58104.0 212.063034 101261.0 215.086609 861018.0 225.070801 82855.0 227.085876 28051.0 228.058243 53804.0 229.065155 17682.0 242.071991 15871.0 243.081635 574786.0 243.117447 154069.0 253.066086 148811.0 254.076431 5321.0 255.043945 6359.0 256.089447 20010.0 269.061646 22731.0 270.068481 67911.0 271.076385 4188415.0 281.095398 6590.0 283.074158 4708.0 297.776337 28332.0 299.107544 20187168.0 300.447601 31670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105682 PEPMASS=321.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-Ethoxyphenyl)-6-fluoro-4-methylcoumarin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2c(C)c3cc(F)ccc3oc2=O)cc1 INCHI=InChI=1S/C18H15FO3/c1-3-21-14-7-4-12(5-8-14)17-11(2)15-10-13(19)6-9-16(15)22-18(17)20/h4-10H,3H2,1-2H3 INCHIAUX=UABWOOMAZRKCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105682 SCANS=3248 50.801601 2070.0 57.627361 2453.0 66.45269 2288.0 75.037193 2631.0 103.009903 2327.0 104.3078 4744.0 109.756683 2273.0 136.236618 3223.0 155.52179 2230.0 158.00238 3647.0 162.813278 2759.0 250.918793 2663.0 274.850555 3140.0 312.227295 2433.0 321.089508 1593245.0 321.237274 59069.0 339.100647 13982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105683 PEPMASS=282.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TRIMETOZINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC INCHI=InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3 INCHIAUX=XWVOEFLBOSSYGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105683 SCANS=3249 50.400459 2976.0 58.150372 4511.0 60.044731 7034.0 61.9673 3407.0 66.732697 3177.0 69.033546 4949.0 70.029099 830611.0 70.315269 3241.0 72.044884 5934.0 79.054367 24747.0 81.033951 4530.0 81.070107 16642.0 90.018738 3203.0 96.056808 3579.0 107.049103 3660.0 107.6548 3349.0 109.064636 29227.0 111.080254 5251.0 113.023163 15311.0 114.054939 1986083.0 122.036278 8524.0 124.05201 21096.0 128.046692 21293.0 136.190781 3677.0 139.075302 84370.0 141.018433 25468.0 143.070862 7185.0 152.046738 86215.0 156.04126 57568.0 184.035736 4139.0 185.080826 16282.0 194.362961 3634.0 195.065033 8004000.0 267.110901 5039.0 282.133118 7990271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105684 PEPMASS=304.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TRIMETOZINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC INCHI=InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3 INCHIAUX=XWVOEFLBOSSYGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105684 SCANS=3250 82.385437 2958.0 82.507172 2853.0 92.362137 3195.0 166.527298 3083.0 182.636688 2468.0 186.420212 2565.0 208.883194 17900.0 211.864456 3177.0 226.893341 19911.0 230.375336 2736.0 243.86647 12374.0 252.872528 12749.0 266.869995 3840.0 280.867249 68528.0 292.374054 3356.0 298.87912 3070.0 303.885193 9512.0 304.115051 2202833.0 322.125488 106884.0 345.141083 102213.0 404.536865 2615.0 527.520691 3035.0 552.915649 3444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105685 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2-hydroxy-3,4-dimethoxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1OC INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3 INCHIAUX=BCEPNLMYVYJIHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105685 SCANS=3251 73.963028 4808.0 76.325188 2976.0 82.412804 5001.0 91.054649 3235.0 95.049179 45676.0 104.298424 4057.0 109.064911 5350.0 113.963432 4784.0 118.041054 5609.0 118.674469 3747.0 119.049812 4493.0 123.043823 160546.0 130.153366 3990.0 136.051834 26561.0 137.059891 21197.0 139.035629 3988.0 140.046555 641810.0 141.054428 45643.0 147.042618 4244.0 148.051331 5132.0 149.023117 40734.0 151.0755 19797.0 155.069962 3203902.0 155.971542 3654.0 164.046448 581536.0 165.054077 21330.0 167.033539 94040.0 169.085907 3926.0 179.069946 2492855.0 182.057053 318415.0 196.361267 3662.0 197.080475 9180177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105686 PEPMASS=179.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2-hydroxy-3,4-dimethoxybenzene CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1OC INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3 INCHIAUX=BCEPNLMYVYJIHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105686 SCANS=3252 56.965179 31078.0 60.28101 3039.0 60.54903 3407.0 61.451721 3230.0 70.980751 4075.0 73.96917 3307.0 75.094673 3341.0 82.412514 5186.0 88.991188 3628.0 90.595284 3487.0 91.054329 18449.0 102.947952 7189.0 102.993721 5907.0 106.017372 29539.0 107.048889 19454.0 110.505203 73579.0 111.009087 12149.0 111.998917 12984.0 114.01519 7651.0 115.013893 4901.0 115.022636 89817.0 117.525383 22900.0 118.016647 28311.0 118.041077 5789.0 119.049431 6897.0 119.510773 309041.0 120.014709 64105.0 121.004402 39756.0 121.021591 3153.0 123.020187 7047.0 123.50766 6416.0 124.028351 4201.0 126.530724 31125.0 127.022186 108543.0 127.032227 5768.0 128.011871 33025.0 128.516113 2224792.0 129.020004 142299.0 129.517517 5948.0 130.009659 15098.0 130.994125 4015.0 131.018616 186198.0 131.460297 3181.0 131.522476 24464.0 132.512329 5468.0 133.028488 5345.0 133.508514 5791.0 136.027878 913781.0 136.238632 3827.0 137.017731 77783.0 137.029221 7994.0 137.059418 18007.0 137.521439 3487907.0 138.025055 33235.0 138.037613 6621.0 138.531448 58688.0 139.520981 4509.0 140.024094 1089994.0 140.527618 59778.0 140.950882 7592.0 142.967484 4300.0 143.029556 4236.0 145.033112 2690559.0 146.023178 5323.0 146.035599 30853.0 146.526627 188881.0 147.043472 16158.0 147.535736 494415.0 148.051636 13816.0 148.525436 20193.0 149.030334 1251879.0 149.531387 17228.0 150.030594 4616.0 151.07515 60505.0 151.531906 228640.0 152.035767 14835.0 154.038391 410866.0 155.040512 5114.0 155.97403 40363.0 156.541107 1053919.0 157.041931 13956.0 158.034103 41875.0 158.54512 16749.0 159.043747 85375.0 160.537323 244401.0 163.039566 4992.0 164.046432 1649944.0 165.053482 5896.0 165.54631 68209.0 166.056473 18839.0 168.048859 176509.0 170.053314 6889.0 172.04538 14150.0 177.054642 4208.0 179.069962 771712.0 179.55661 20187.0 199.026688 7618.0 202.616547 4199.0 209.974869 7871.0 210.021133 5888.0 211.028152 4831.0 214.014526 16182.0 215.021774 3552.0 224.002045 3877.0 229.038315 18884.0 235.02742 24565.0 238.015778 6721.0 253.037521 172851.0 256.02417 26398.0 271.048096 727997.0 274.036102 4699.0 276.055176 24269.0 289.058624 112925.0 294.063599 82889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105687 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-acetyl-2-hydroxy-3,4-dimethoxybenzene CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1OC INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3 INCHIAUX=BCEPNLMYVYJIHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105687 SCANS=3253 66.75737 2034.0 82.417793 2849.0 92.399788 3254.0 92.928917 11414.0 112.965439 2192.0 130.992355 42132.0 137.024216 3784.0 165.019028 61417.0 176.89505 9307.0 180.042633 86309.0 194.905853 26878.0 194.988983 3651.0 195.066315 39704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105688 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,2'-Dihydroxy-3-methoxy-5'-methylchalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2cc(C)ccc2O)ccc1O INCHI=InChI=1S/C17H16O4/c1-11-3-6-14(18)13(9-11)15(19)7-4-12-5-8-16(20)17(10-12)21-2/h3-10,18,20H,1-2H3/b7-4+ INCHIAUX=WNMAPNHXZFEFDI-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105688 SCANS=3254 79.054482 129543.0 89.038513 38813.0 91.054604 10063.0 94.041763 8094.0 95.048973 8206.0 105.069809 48795.0 107.049088 269554.0 109.056343 12169.0 109.06485 365574.0 111.044487 7520.0 115.054283 10788.0 117.03347 269670.0 119.049744 8478.0 121.064796 142213.0 123.043938 12062.0 125.059738 40740.0 133.064743 125360.0 134.036087 17274.0 135.044022 8620204.0 136.051834 6909.0 137.059814 119495.0 145.028427 2973274.0 147.044266 8033.0 148.053055 7653.0 149.059601 274735.0 151.039398 50514.0 151.075241 132178.0 153.054581 447041.0 161.059662 1844882.0 162.030884 28384.0 163.038696 162730.0 163.054062 8458.0 177.054581 5753596.0 179.085297 160592.0 183.080887 37376.0 186.055313 52640.0 195.081512 9315.0 197.09584 52119.0 207.080322 232927.0 208.087616 12759.0 211.075195 34295.0 212.088715 7114.0 224.08284 69043.0 225.090225 89297.0 227.032318 6723.0 227.071182 22731.0 235.074951 293958.0 236.082321 42006.0 237.052658 7593.0 239.106064 287671.0 239.134094 11399.0 239.652008 5146.0 240.234222 7368.0 242.093765 54031.0 243.101364 141752.0 249.092545 6605.0 252.077621 68125.0 253.084534 56462.0 254.094345 10334.0 255.06456 130834.0 257.117493 123618.0 267.101257 569795.0 268.107819 6293.0 269.080505 37604.0 270.088226 1286346.0 283.872192 9167.0 284.10202 7909.0 285.111694 25957008.0 286.360992 9515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105689 PEPMASS=283.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,2'-Dihydroxy-3-methoxy-5'-methylchalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2cc(C)ccc2O)ccc1O INCHI=InChI=1S/C17H16O4/c1-11-3-6-14(18)13(9-11)15(19)7-4-12-5-8-16(20)17(10-12)21-2/h3-10,18,20H,1-2H3/b7-4+ INCHIAUX=WNMAPNHXZFEFDI-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105689 SCANS=3255 53.015549 2169.0 53.40089 1991.0 73.813499 2157.0 92.381729 2305.0 105.967377 2310.0 134.03714 143554.0 149.060486 293517.0 152.979706 3605.0 162.435959 2355.0 215.166306 2568.0 218.91893 2849.0 222.076691 2860.0 229.311691 2422.0 236.930283 7495.0 267.065613 10285.0 268.041931 5378.0 268.073608 98805.0 283.062439 29163.0 283.09729 474040.0 283.191345 8095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105690 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Yohimbine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105690 SCANS=3256 50.153149 4406.0 53.08902 4373.0 53.77425 4222.0 55.313999 4349.0 56.049919 4188.0 57.868938 3858.0 60.057331 3532.0 73.947517 4746.0 77.664757 4387.0 80.050041 5055.0 89.038063 4728.0 91.054047 3990.0 92.373413 6414.0 94.065193 17669.0 100.008003 3955.0 105.069931 6877.0 106.065163 18243.0 107.085228 7836.0 115.05468 7475.0 117.069878 93419.0 130.065002 55913.0 132.080872 22461.0 134.096207 126606.0 134.197174 4631.0 135.079941 8705.0 136.112534 18205.0 142.809692 4469.0 143.072891 20505.0 143.488464 5017.0 144.080673 8502577.0 145.06459 6322.0 146.095749 7965.0 152.106613 5207.0 154.422562 4277.0 158.096436 78784.0 162.091171 167492.0 163.07518 7441.0 168.081924 4900.0 170.096039 8524.0 177.09082 21337.0 178.085266 5190.0 180.101517 145735.0 182.097351 7742.0 192.101913 28539.0 194.117371 264120.0 198.112198 19833.0 206.117432 20953.0 210.112061 26677.0 210.270554 5128.0 212.127869 3187845.0 218.096588 6269.0 224.127686 556031.0 226.143173 16432.0 234.128418 6535.0 248.143066 39674.0 260.142609 33279.0 266.153412 26655.0 276.136536 24438.0 278.1539 9349.0 279.188934 5471.0 280.13266 5337.0 288.137238 9233.0 292.133179 10954.0 294.147827 99350.0 296.189056 7201.0 306.148834 44760.0 308.163605 41288.0 312.159698 17935.0 320.1633 25863.0 323.175232 10473.0 324.158722 19235.0 326.173981 98804.0 337.190887 21927.0 338.174835 80106.0 355.200928 24244144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105691 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Yohimbine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105691 SCANS=3257 50.45927 2120.0 59.965401 2137.0 63.4258 2010.0 65.564842 2079.0 82.662369 2488.0 92.97261 2166.0 122.352531 2339.0 134.221405 2194.0 136.219299 2609.0 141.45311 2180.0 186.779602 2077.0 199.832047 2437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105692 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Yohimbine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105692 SCANS=3258 53.155239 2601.0 55.087811 2422.0 101.021912 2037.0 105.444191 2030.0 156.819794 2395.0 190.620468 2348.0 217.590286 2428.0 275.384949 2529.0 303.15155 4260.0 335.176056 5593.0 349.022858 2503.0 353.188049 19105.0 368.820435 2649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105693 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Yohimbine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105693 SCANS=3259 50.265549 2240.0 77.524162 2391.0 81.031563 1986.0 110.71946 2323.0 124.191757 2321.0 127.954697 2478.0 131.171082 2766.0 173.899902 2144.0 177.317047 2933.0 183.094467 2278.0 267.002014 2765.0 277.129059 2557.0 284.911072 3181.0 303.15036 84712.0 335.176819 150210.0 353.187469 130765.0 353.23761 4546.0 519.555847 3053.0 696.582825 2318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105694 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7-Dihydroxy-4'-methoxyflavanone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 INCHIAUX=HMUJXQRRKBLVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105694 SCANS=3260 50.13406 6131.0 51.669788 6352.0 53.560928 6021.0 55.585911 6375.0 57.72208 7080.0 59.0135 7263.0 59.979069 6691.0 62.921429 7294.0 63.023602 100701.0 65.002876 149987.0 83.013603 278383.0 107.01384 409009.0 108.021667 47858.0 118.654739 8300.0 119.049896 9508.0 123.008774 37267.0 125.024391 47480.0 127.994164 7854.0 133.029892 12145.0 136.016632 213689.0 148.957565 17201.0 151.003601 882857.0 164.011627 1972723.0 165.019379 9950.0 169.014679 26692.0 175.076324 311380.0 177.020004 80903.0 186.032135 16993.0 187.039291 17368.0 196.00145 1824396.0 197.061218 10544.0 198.068466 46692.0 199.076096 121671.0 200.047577 29857.0 201.055557 136944.0 202.06369 36653.0 207.948166 21236.0 215.072327 54855.0 217.087387 169985.0 225.055023 15711.0 226.063904 104215.0 228.042786 69225.0 241.087387 195539.0 242.058655 10079.0 243.06633 1177969.0 257.079926 51899.0 269.04599 18323.0 270.053467 897034.0 283.821259 21024.0 285.076996 34043432.0 286.342438 30966.0 303.429321 16334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105695 PEPMASS=287.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-Dihydroxy-4'-methoxyflavanone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 INCHIAUX=HMUJXQRRKBLVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105695 SCANS=3261 63.374142 3033.0 67.018272 5854.0 68.997627 3324.0 73.342163 3362.0 73.935677 3647.0 74.264343 3107.0 77.512367 3319.0 79.054916 3678.0 84.959908 3863.0 85.067879 3899.0 92.354027 3832.0 105.069809 4071.0 109.064903 14034.0 111.00753 3567.0 118.628983 4325.0 121.064598 54946.0 123.043503 3548.0 129.980347 3533.0 133.064743 194355.0 135.043945 7757.0 135.080368 64092.0 137.059784 79950.0 151.038986 23173.0 153.018219 3091333.0 161.059677 2259826.0 171.02858 147029.0 175.075745 6843.0 177.0923 6097.0 179.033737 61448.0 203.070633 42173.0 211.263687 5354.0 221.081451 7131.0 244.235474 3055.0 245.079453 22662.0 245.931259 6194.0 263.938599 5119.0 269.079651 30430.0 272.065826 4094.0 287.091064 7288127.0 288.363342 4055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105696 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-Dihydroxy-4'-methoxyflavanone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 INCHIAUX=HMUJXQRRKBLVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105696 SCANS=3262 70.875427 2724.0 73.937477 3472.0 75.060112 3163.0 87.141861 3171.0 107.049156 54620.0 118.041359 66417.0 123.044167 4394.0 133.064514 20175.0 136.015289 6500.0 137.023438 77319.0 147.043686 4141.0 154.025986 37331.0 163.039047 41102.0 170.072617 4986.0 181.064087 5228.0 182.072418 4520.0 197.059586 3753.0 198.067093 19104.0 199.074982 6205.0 213.090927 376799.0 225.054535 6543.0 226.063156 28367.0 237.054352 158406.0 241.086151 29327.0 245.930893 3004.0 253.049271 64349.0 254.057114 198879.0 268.071228 2819.0 269.080505 5354619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105697 PEPMASS=571.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7-Dihydroxy-4'-methoxyflavanone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 INCHIAUX=HMUJXQRRKBLVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105697 SCANS=3263 57.286968 2580.0 61.924011 2519.0 81.160767 2745.0 92.386436 3601.0 103.980461 2769.0 120.911743 2750.0 138.471405 2482.0 150.986099 3280.0 174.956116 4889.0 211.103577 3004.0 215.678986 2848.0 250.185944 3010.0 250.215988 2641.0 285.076782 6474.0 434.869141 5322.0 468.68866 2736.0 502.860413 3708.0 564.66156 2764.0 596.645752 2857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105698 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7-Dihydroxy-4'-methoxyflavanone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 INCHIAUX=HMUJXQRRKBLVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105698 SCANS=3264 52.95599 2327.0 66.74205 2602.0 73.949898 3164.0 74.332413 2079.0 82.397743 2354.0 102.127876 2146.0 136.016266 2088.0 148.956161 9543.0 149.023148 9256.0 151.003342 10247.0 155.722748 2232.0 157.964554 2227.0 164.011795 15955.0 196.000717 22511.0 216.921356 8152.0 243.064987 14804.0 259.985046 2680.0 270.053162 2973.0 285.039337 77566.0 285.075562 366049.0 285.205902 42706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105699 PEPMASS=363.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-chloro-4,5-difluorophenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(F)c(F)cc3Cl)c2c1 INCHI=InChI=1S/C19H17ClF2N2O/c1-10-3-4-18-13(7-10)12(11(2)24-18)5-6-23-19(25)14-8-16(21)17(22)9-15(14)20/h3-4,7-9,24H,5-6H2,1-2H3,(H,23,25) INCHIAUX=PEQURSLJHLEBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105699 SCANS=3265 56.21426 2621.0 56.47654 3776.0 59.068451 3455.0 63.936039 3501.0 71.432564 3307.0 92.998093 3829.0 131.073868 12983.0 131.085495 37774.0 144.080627 16423.0 145.101349 14643.0 146.096161 22233.0 155.086029 8272.0 156.081879 16584.0 157.088577 378151.0 158.096146 29474.0 159.100082 26423.0 170.096222 101100.0 171.104477 37934.0 171.530685 8173.0 172.111954 12353558.0 172.697281 6262.0 174.975525 84569.0 176.97287 94084.0 186.114731 57989.0 218.01767 239037.0 328.069183 7926.0 346.08136 41368.0 362.799072 19776.0 363.106903 3716723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105700 PEPMASS=385.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-chloro-4,5-difluorophenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(F)c(F)cc3Cl)c2c1 INCHI=InChI=1S/C19H17ClF2N2O/c1-10-3-4-18-13(7-10)12(11(2)24-18)5-6-23-19(25)14-8-16(21)17(22)9-15(14)20/h3-4,7-9,24H,5-6H2,1-2H3,(H,23,25) INCHIAUX=PEQURSLJHLEBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105700 SCANS=3266 60.246811 3039.0 73.949013 2622.0 79.155823 3023.0 84.720337 2819.0 92.376099 4008.0 115.26123 3287.0 134.50856 3242.0 149.225693 3189.0 157.088028 5680.0 172.112213 53465.0 173.11525 22700.0 364.096985 3433.0 383.091949 4155.0 383.144196 12794.0 384.579498 90187.0 385.088562 6777392.0 387.049896 10988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105701 PEPMASS=361.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-chloro-4,5-difluorophenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(F)c(F)cc3Cl)c2c1 INCHI=InChI=1S/C19H17ClF2N2O/c1-10-3-4-18-13(7-10)12(11(2)24-18)5-6-23-19(25)14-8-16(21)17(22)9-15(14)20/h3-4,7-9,24H,5-6H2,1-2H3,(H,23,25) INCHIAUX=PEQURSLJHLEBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105701 SCANS=3267 65.758133 2081.0 66.199898 2183.0 66.638199 2358.0 86.384979 2920.0 112.985527 3957.0 118.656601 2510.0 136.207962 2701.0 146.981491 177518.0 178.99295 2481.0 189.987778 54266.0 190.971115 5320.0 204.989212 3048.0 209.281189 7306.0 213.103073 314638.0 242.98674 4117.0 254.985886 47109.0 292.984131 3314.0 294.982117 3266.0 316.982758 2977.0 320.9776 32249.0 340.983215 50614.0 360.987396 111639.0 361.092529 1070165.0 453.736023 2884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105702 PEPMASS=407.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-chloro-4,5-difluorophenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(F)c(F)cc3Cl)c2c1 INCHI=InChI=1S/C19H17ClF2N2O/c1-10-3-4-18-13(7-10)12(11(2)24-18)5-6-23-19(25)14-8-16(21)17(22)9-15(14)20/h3-4,7-9,24H,5-6H2,1-2H3,(H,23,25) INCHIAUX=PEQURSLJHLEBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105702 SCANS=3268 55.421379 2445.0 61.987968 10066.0 66.745178 2209.0 72.669373 2510.0 92.380028 2758.0 118.992302 3213.0 136.211273 2623.0 146.981384 16943.0 156.599823 2417.0 157.976242 2822.0 189.988083 4655.0 192.988846 9700.0 198.019958 2190.0 199.827576 2352.0 204.98941 3893.0 208.984924 3026.0 211.332153 4347.0 213.103363 30635.0 220.98349 2990.0 236.979416 2818.0 242.986038 4239.0 243.641129 2587.0 254.985672 4564.0 257.459167 2731.0 264.272919 2376.0 270.979675 5241.0 292.983307 4513.0 316.983429 10722.0 320.976532 9781.0 342.979218 71992.0 361.092621 338679.0 366.979828 60127.0 386.985413 36211.0 406.980652 76292.0 407.057343 4319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105703 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(C)ccc2C)cc1OC INCHI=InChI=1S/C17H19NO3/c1-11-5-6-12(2)14(9-11)18-17(19)13-7-8-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19) INCHIAUX=SLTUGLOWPHFQPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105703 SCANS=3269 53.314289 52380.0 65.039223 49484.0 68.997467 52959.0 77.039497 64717.0 79.01844 69660.0 79.054604 380429.0 92.364113 56434.0 94.041473 88490.0 98.036591 98962.0 104.273048 60008.0 105.069763 748001.0 107.049118 1598892.0 109.028427 332287.0 109.064857 101453.0 111.008148 41472.0 116.948502 41360.0 120.057289 220475.0 120.080818 1799786.0 121.029137 38684.0 122.036743 255915.0 123.044022 51029.0 123.080482 567877.0 124.051941 17034766.0 125.06012 61667.0 126.031471 323061.0 133.07605 83113.0 137.059097 58401.0 138.066711 42257.0 139.075378 24287746.0 148.075653 7053328.0 155.070908 442518.0 164.068924 65732.0 165.054642 99458856.0 197.92453 38292.0 209.898972 73782.0 268.133606 87635.0 271.120544 295069.0 286.143524 154144032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105704 PEPMASS=308.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(C)ccc2C)cc1OC INCHI=InChI=1S/C17H19NO3/c1-11-5-6-12(2)14(9-11)18-17(19)13-7-8-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19) INCHIAUX=SLTUGLOWPHFQPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105704 SCANS=3270 55.39679 6547.0 66.255493 6533.0 68.726898 6836.0 148.939133 7794.0 174.643097 7619.0 293.102966 37818.0 306.72757 7301.0 308.125458 18200980.0 326.136566 98420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105705 PEPMASS=334.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=JXPQMHIXNPWEEK-UHFFFAOYSA-N CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C22H23NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13-14,16-17,23H2 INCHIAUX=JXPQMHIXNPWEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105705 SCANS=3271 55.690231 4711.0 62.543091 4077.0 63.023239 4377.0 65.038971 69519.0 73.947563 4286.0 89.039169 5338.0 90.046707 4650.0 91.054314 8874194.0 92.375664 5858.0 94.238693 3703.0 102.232628 3728.0 103.053947 15002.0 104.275787 3726.0 104.285973 5016.0 105.033043 5807.0 105.069794 76215.0 109.064743 6195.0 109.760307 4124.0 115.054413 7302.0 117.069778 8048.0 118.648819 4416.0 119.049088 174270.0 123.04332 7196.0 129.069962 9741.0 135.067657 4147.0 136.207855 4236.0 136.395889 4122.0 137.059586 1700500.0 141.069107 33164.0 143.08493 5979.0 147.93074 3939.0 149.059525 209256.0 151.07515 18855.0 153.069855 49018.0 155.084564 5153.0 156.310974 4752.0 157.101944 4991.0 165.069305 79164.0 166.077393 400789.0 167.085037 9208.0 169.100922 17249.0 178.077805 9482.0 179.085297 168567.0 180.09317 8290.0 181.100906 7468647.0 193.100769 54608.0 195.116699 24816.0 197.096298 25253.0 201.476089 4155.0 207.080505 6414.0 207.116882 30726.0 209.095367 19902.0 213.090561 72011.0 221.09581 6592.0 222.127869 5184.0 225.090607 897279.0 226.122513 18392.0 239.107086 38529.0 271.148102 41532.0 281.130005 5866.0 281.881958 3787.0 289.158417 54782.0 299.142731 53771.0 317.152802 5781075.0 334.179199 2104619.0 334.272522 14714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105706 PEPMASS=356.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=JXPQMHIXNPWEEK-UHFFFAOYSA-N CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C22H23NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13-14,16-17,23H2 INCHIAUX=JXPQMHIXNPWEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105706 SCANS=3272 110.516579 2929.0 128.886978 2624.0 139.72641 2681.0 145.02597 584821.0 146.082077 2730.0 157.026321 15191.0 174.052536 774099.0 176.739822 2611.0 192.062927 5493.0 212.24678 2815.0 215.078415 5502.0 230.410858 3520.0 235.072159 48863.0 248.080826 72029.0 265.106995 456671.0 301.593872 3364.0 319.320404 2950.0 327.136963 9446.0 339.135162 416743.0 356.161713 1722197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105707 PEPMASS=271.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9ClO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QIMAXWFBDUTNFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105707 SCANS=3273 51.094921 2601.0 60.499142 2575.0 74.861076 2613.0 116.576439 3070.0 137.580078 2694.0 204.98909 12460.0 215.03067 2659.0 227.026871 22607.0 242.9935 3343.0 243.021454 75846.0 270.695648 3326.0 271.016479 4566423.0 272.189453 4023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105708 PEPMASS=273.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9ClO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QIMAXWFBDUTNFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105708 SCANS=3274 50.722019 2556.0 67.896103 2502.0 70.500488 3006.0 90.625137 2587.0 104.286133 2895.0 118.210152 3259.0 118.651367 3394.0 153.069748 3146.0 165.069763 17325.0 166.077118 21890.0 181.064804 31478.0 182.072083 89202.0 194.072311 63553.0 199.030701 4318.0 210.043991 6430.0 210.067017 339043.0 217.040985 729248.0 229.041229 12811.0 237.053665 23560.0 238.061844 94794.0 238.446594 9038.0 245.034943 57153.0 273.030579 4930219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105709 PEPMASS=543.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9ClO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QIMAXWFBDUTNFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105709 SCANS=3275 59.908081 2452.0 78.009842 2886.0 82.416321 2831.0 104.292549 3566.0 199.964554 2986.0 210.09375 2664.0 240.419189 3233.0 253.665558 2954.0 271.01651 173118.0 303.086487 3322.0 304.304199 2949.0 553.644958 2687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105710 PEPMASS=272.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9ClO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QIMAXWFBDUTNFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105710 SCANS=3276 53.21051 2096.0 59.8578 1840.0 66.304497 2155.0 82.391937 2388.0 84.959229 2384.0 94.987587 2469.0 100.033318 2060.0 105.805054 2325.0 244.028015 317567.0 248.900696 3259.0 253.848267 2607.0 272.022736 897132.0 272.294128 2672.0 410.081268 2902.0 433.613647 2308.0 502.441376 2309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105711 PEPMASS=501.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-Ethoxyphenyl)-4-oxo-4H-chromen-3-yl 4-bromobenzenesulfonate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H17BrO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=GAPQZHJGHFTHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105711 SCANS=3277 55.348881 3693.0 64.954483 3635.0 89.706757 4082.0 110.917374 4036.0 118.857933 4590.0 118.868263 4439.0 121.02919 14250.0 136.187332 4275.0 156.907669 4003.0 171.50531 4151.0 197.05983 19568.0 225.054504 133569.0 226.062164 115246.0 237.053391 35556.0 253.049271 926705.0 253.084702 177913.0 254.057083 3075517.0 280.869751 4932.0 281.080139 201881.0 282.088257 8611991.0 283.31604 5252.0 500.99942 6219473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105712 PEPMASS=522.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-Ethoxyphenyl)-4-oxo-4H-chromen-3-yl 4-bromobenzenesulfonate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H17BrO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=GAPQZHJGHFTHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105712 SCANS=3278 73.036087 3488.0 80.128517 3947.0 92.365372 5004.0 97.880608 4556.0 104.273308 5301.0 204.779037 4053.0 210.376938 4353.0 253.084763 5915.0 268.415558 4565.0 275.030914 168285.0 276.038666 8806.0 303.060455 5898.0 304.070129 12446855.0 322.079773 30399.0 345.09491 52261.0 522.981628 7755659.0 540.989075 6206.0 564.011414 42765.0 572.407532 4738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105713 PEPMASS=501.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-Ethoxyphenyl)-4-oxo-4H-chromen-3-yl 4-bromobenzenesulfonate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H17BrO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=GAPQZHJGHFTHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105713 SCANS=3279 51.221352 3794.0 70.005363 4053.0 79.403183 3902.0 82.401329 3576.0 121.028267 7628.0 197.05983 14464.0 225.05426 104848.0 226.062042 82405.0 237.054718 32826.0 253.049179 735026.0 253.084671 155305.0 254.05687 2404874.0 281.080231 160020.0 282.088074 7107429.0 500.999268 5142848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105714 PEPMASS=522.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-Ethoxyphenyl)-4-oxo-4H-chromen-3-yl 4-bromobenzenesulfonate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H17BrO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=GAPQZHJGHFTHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105714 SCANS=3280 73.952141 3930.0 85.688629 3245.0 88.076103 3264.0 95.119041 3624.0 118.649879 3599.0 253.08522 4238.0 257.542114 3821.0 275.03125 100265.0 276.039062 5335.0 278.792175 3625.0 304.070007 6362680.0 322.081329 16971.0 345.095795 77826.0 502.74649 4712.0 522.981689 4217249.0 540.986572 5824.0 564.006042 65325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105715 PEPMASS=376.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-bromophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1ccc(Br)cc1)NCC2 INCHI=InChI=1S/C19H22BrNO2/c1-3-22-17-11-14-9-10-21-19(13-5-7-15(20)8-6-13)16(14)12-18(17)23-4-2/h5-8,11-12,19,21H,3-4,9-10H2,1-2H3 INCHIAUX=KOYWTXBINRJTAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105715 SCANS=3281 60.562679 4411.0 66.377281 4095.0 89.038673 7899.0 89.325813 3527.0 90.046432 7129.0 91.054398 20894.0 97.028427 5484.0 107.048889 7308.0 117.057068 15815.0 118.064499 8976.0 119.049423 28583.0 121.06459 6594.0 123.0439 21670.0 126.05481 4001.0 131.073029 21405.0 132.044296 29875.0 136.075485 17123.0 137.059677 268862.0 146.059875 39594.0 147.068558 4767.0 148.076141 4278.0 149.059784 6739.0 150.05484 46588.0 151.075241 49569.0 163.098816 4720.0 164.070236 4780.0 164.083252 17952.0 165.090958 436578.0 166.077194 18815.0 166.098175 4759.0 168.96463 5135799.0 174.09082 27356.0 174.106171 4631.0 175.09906 251132.0 177.091339 3992.0 178.086899 355140.0 179.091904 49012.0 179.107269 26602.0 180.092651 5562.0 180.113266 6335.0 181.063416 4012.0 182.980331 19246.0 183.079605 4452.0 183.975479 256212.0 184.088852 4245.0 191.094727 16155.0 192.10173 18533.0 192.964478 48871.0 193.122238 457832.0 194.072205 55122.0 195.080658 34838.0 196.087845 7772.0 205.064453 7446.0 206.072464 121716.0 206.116638 22405.0 207.125214 786386.0 208.087708 16042.0 210.064163 11150.0 211.074753 42686.0 212.082718 26216.0 213.624741 4200.0 220.132889 196484.0 223.075211 123134.0 223.111282 55802.0 224.058472 5874.0 224.083054 178043.0 226.098236 4668.0 233.093842 4416.0 234.103653 7732.0 235.110413 19137.0 238.098495 17708.0 239.106323 35938.0 240.113342 6452.0 242.980591 5486.0 251.106171 97561.0 252.114258 263234.0 254.128876 7021.0 256.995667 126620.0 263.004272 5310.0 266.128387 8241.0 268.146729 57826.0 272.990784 15870.0 275.007111 8130.0 276.985626 16882.0 279.137909 23678.0 280.118866 6768.0 280.145294 328298.0 284.990662 414552.0 285.998444 24119.0 287.007355 5128.0 288.98642 9242.0 291.000977 73502.0 296.163605 15219.0 297.1745 5450.0 300.986938 17280.0 301.992706 16922.0 303.001068 149357.0 303.039093 6222.0 305.015289 62648.0 313.021881 9994.0 314.029938 112423.0 317.017944 18133.0 318.017334 16883.0 319.032654 293773.0 320.012726 5390.0 330.019104 49061.0 331.032104 392081.0 332.029846 10053.0 333.048889 71071.0 345.047668 50094.0 347.062714 259368.0 348.054077 18008.0 359.063507 1377117.0 374.213348 25000.0 376.090179 13969360.0 377.980865 24335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105716 PEPMASS=254.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-methoxyphenyl)-N-phenylprop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-7-13(8-11-15)9-12-16(18)17-14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-9+ INCHIAUX=XICCSKWKPWAILC-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105716 SCANS=3282 54.175621 2770.0 59.686008 3034.0 63.987389 2801.0 90.976624 4187.0 92.049316 6513.0 92.37571 3091.0 94.065163 214991.0 104.264664 2738.0 105.069603 5792.0 120.044456 29735.0 120.05661 25553.0 133.064606 159027.0 135.080383 148658.0 146.059769 12225.0 161.059586 5062822.0 165.938202 20336.0 183.948715 13645.0 192.077652 3363.0 212.106552 21508.0 236.108612 3825.0 254.117157 4944503.0 255.170441 4112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105717 PEPMASS=276.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-methoxyphenyl)-N-phenylprop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-7-13(8-11-15)9-12-16(18)17-14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-9+ INCHIAUX=XICCSKWKPWAILC-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105717 SCANS=3283 58.960732 3116.0 59.495979 2115.0 81.001534 2184.0 92.371277 1933.0 99.986633 10753.0 117.996941 2480.0 132.175964 2035.0 151.675293 2398.0 157.493927 2264.0 168.471451 2115.0 197.944733 4180.0 211.984024 13206.0 225.913269 2742.0 229.994141 3064.0 235.001083 3578.0 252.872391 2800.0 276.09903 569925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105718 PEPMASS=252.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-methoxyphenyl)-N-phenylprop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-7-13(8-11-15)9-12-16(18)17-14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-9+ INCHIAUX=XICCSKWKPWAILC-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105718 SCANS=3284 60.2738 2457.0 64.543533 2132.0 76.963783 2267.0 77.960503 2322.0 82.408592 2804.0 92.050522 18039.0 117.033958 2241.0 119.050072 4650.0 144.045273 3066.0 147.218704 2648.0 208.077179 4239.0 236.071991 256229.0 237.079803 12306.0 252.103409 684871.0 262.231689 2100.0 273.409882 2260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105719 PEPMASS=298.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-methoxyphenyl)-N-phenylprop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-7-13(8-11-15)9-12-16(18)17-14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-9+ INCHIAUX=XICCSKWKPWAILC-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105719 SCANS=3285 52.564831 2316.0 64.346352 2108.0 65.65097 1836.0 66.746651 2737.0 74.101433 2354.0 85.938004 1997.0 87.925537 2761.0 92.384262 2119.0 103.9207 9157.0 104.291603 2658.0 112.985252 2775.0 118.65773 2818.0 157.981964 3018.0 179.936111 9084.0 185.405014 2389.0 229.913223 8095.0 229.965271 2560.0 236.071457 8570.0 252.102936 44904.0 298.157623 11607.0 303.551697 2641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105720 PEPMASS=196.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(=O)O)cc1 INCHI=InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=GEYBMYRBIABFTA-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105720 SCANS=3286 51.526138 2812.0 67.935287 2686.0 70.503616 2950.0 73.954353 3016.0 78.17997 2515.0 83.930107 25444.0 84.937782 3821.0 85.945808 4091.0 98.473297 3397.0 101.94017 10073.0 102.948128 13673.0 105.069923 18382.0 109.064949 58902.0 113.94072 5827.0 113.963753 17238.0 117.934982 13808.0 118.065132 82632.0 118.943336 23551.0 119.951103 21613.0 121.064842 99558.0 123.080383 5786.0 125.964157 48923.0 126.972977 2955.0 131.95079 29413.0 131.974365 5406.0 133.064865 852122.0 135.068512 11383.0 135.080246 73530.0 137.059799 2115327.0 140.95105 22539.0 141.959244 3740.0 142.966721 12427.0 143.974838 16217.0 145.467987 2574.0 149.961349 39255.0 150.091431 2611007.0 151.075424 45203.0 152.819412 3136.0 154.96698 18638.0 155.974579 2815.0 161.059738 312250.0 167.972443 6750.0 172.977402 78890.0 172.992737 4288.0 179.070297 2899123.0 179.693848 2936.0 181.121811 2742.0 190.988464 18250.0 196.013031 3882.0 196.096878 212984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105721 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(=O)O)cc1 INCHI=InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=GEYBMYRBIABFTA-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105721 SCANS=3287 50.450901 1877.0 52.00769 1931.0 66.915787 1765.0 67.04361 1978.0 72.008827 55411.0 92.384209 2314.0 92.390732 2057.0 93.125237 2565.0 103.055511 2276.0 108.021957 2994.0 118.668617 2658.0 119.050331 49905.0 133.054138 2917.0 133.065842 4741.0 134.061157 3920.0 154.771729 2519.0 177.055878 216708.0 194.082565 388383.0 194.906387 5111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105722 PEPMASS=446.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-4-azabicyclo[4.4.0]decan -1-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2Cc2ccccc2Cl)cc(OC)c1OC INCHI=InChI=1S/C25H32ClNO4/c1-29-21-14-18(15-22(30-2)24(21)31-3)23-19-9-6-7-11-25(19,28)12-13-27(23)16-17-8-4-5-10-20(17)26/h4-5,8,10,14-15,19,23,28H,6-7,9,11-13,16H2,1-3H3 INCHIAUX=FHCDSSAQYVTDRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105722 SCANS=3288 57.94215 3518.0 67.054588 39841.0 77.640068 3151.0 81.070038 3560.0 82.405823 3859.0 102.263573 3078.0 107.085381 16901.0 109.101097 31462.0 125.015167 2323825.0 150.308685 3902.0 151.03067 71826.0 154.041672 2896964.0 157.865311 3594.0 166.042725 7288.0 166.062103 7902.0 167.069534 4600.0 168.057266 683877.0 169.085983 6019.0 170.053055 4187.0 181.085739 1950787.0 207.101089 21435.0 212.47287 4019.0 219.1008 6409.0 229.120804 5088.0 233.115967 5347.0 243.137772 9030.0 244.145874 41672.0 246.10318 4069.0 260.141693 4460.0 261.147858 25400.0 274.155884 7794.0 275.163666 108067.0 279.158783 249758.0 287.163147 5099.0 293.175323 7369.0 302.176605 5104.0 305.090912 4387.0 320.102875 26804.0 412.172821 4113.0 422.177185 3977.0 428.197845 917427.0 446.208466 6540259.0 473.084534 4225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105723 PEPMASS=428.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-4-azabicyclo[4.4.0]decan -1-ol CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2Cc2ccccc2Cl)cc(OC)c1OC INCHI=InChI=1S/C25H32ClNO4/c1-29-21-14-18(15-22(30-2)24(21)31-3)23-19-9-6-7-11-25(19,28)12-13-27(23)16-17-8-4-5-10-20(17)26/h4-5,8,10,14-15,19,23,28H,6-7,9,11-13,16H2,1-3H3 INCHIAUX=FHCDSSAQYVTDRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105723 SCANS=3289 50.472309 3281.0 51.43462 2940.0 57.221039 3322.0 57.561581 2729.0 64.135513 2911.0 67.054604 185273.0 79.054352 14846.0 81.070183 32488.0 87.127808 3204.0 91.054092 5893.0 92.383324 3121.0 93.069794 3682.0 104.291817 3208.0 107.085411 42745.0 108.080658 3280.0 109.087967 12778.0 109.101059 115503.0 119.085243 7220.0 125.015198 330196.0 136.112045 14598.0 154.041702 136966.0 154.062576 15589.0 166.062241 56493.0 167.070221 22145.0 169.086212 12595.0 176.084091 6267.0 177.078018 4526.0 179.070801 3670.0 181.085724 497496.0 192.07811 6004.0 195.101791 15065.0 201.127136 3278.0 207.101761 47777.0 208.097305 3529.0 213.126541 3153.0 216.117752 3168.0 219.101013 12813.0 228.112976 4299.0 229.122025 11768.0 233.117172 19298.0 243.138367 21147.0 244.145126 90009.0 246.103241 3919.0 260.139526 5446.0 261.148315 54172.0 271.156036 4535.0 272.164337 5967.0 273.146301 2959.0 274.155273 3911.0 275.163666 404629.0 278.072815 3240.0 287.163239 7462.0 288.159271 16138.0 291.430573 3325.0 302.17511 17634.0 320.10437 64932.0 330.088898 4630.0 332.10434 5676.0 398.151093 5746.0 412.166412 3981.0 428.197937 3493702.0 430.504364 3715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105724 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(4-methylphenyl)-4-oxo-2-(phenylmethylamino)butanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)CC(NCc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO3/c1-13-7-9-15(10-8-13)17(20)11-16(18(21)22)19-12-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3,(H,21,22) INCHIAUX=GFHSBTWOOOZTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105724 SCANS=3290 51.023682 6889.0 59.049709 4486.0 63.503288 4008.0 65.038841 58742.0 80.745071 4139.0 89.039284 4788.0 90.046623 8702.0 90.830002 16727.0 91.054352 15455134.0 91.279343 18170.0 118.064873 191459.0 119.049141 230252.0 119.058907 6576.0 122.059662 7201.0 131.086029 16600.0 135.080307 326040.0 162.055237 8454.0 162.091675 36451.0 163.512268 4751.0 163.528336 20023.0 164.070419 15774089.0 164.615555 14409.0 252.109848 8398.0 252.137817 174538.0 280.133179 50904.0 298.143066 2748394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105725 PEPMASS=296.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-(4-methylphenyl)-4-oxo-2-(phenylmethylamino)butanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)CC(NCc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO3/c1-13-7-9-15(10-8-13)17(20)11-16(18(21)22)19-12-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3,(H,21,22) INCHIAUX=GFHSBTWOOOZTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105725 SCANS=3291 53.064152 2202.0 54.797722 2709.0 56.558971 2526.0 65.271072 2617.0 82.40802 2571.0 92.389557 4008.0 104.300652 3009.0 107.050613 3568.0 110.339287 2477.0 117.071083 245901.0 118.982536 2776.0 119.050484 13133.0 133.065872 20039.0 137.493301 2386.0 143.05069 3169.0 145.065903 226508.0 157.990402 2699.0 158.690948 2208.0 159.239639 2465.0 160.076706 4542.0 161.060745 38699.0 162.056183 35702.0 167.128159 2373.0 176.179581 2540.0 189.055893 1456756.0 210.883881 2469.0 292.30481 2370.0 296.128693 4844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105726 PEPMASS=320.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(4-methylphenyl)-4-oxo-2-(phenylmethylamino)butanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)CC(NCc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO3/c1-13-7-9-15(10-8-13)17(20)11-16(18(21)22)19-12-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3,(H,21,22) INCHIAUX=GFHSBTWOOOZTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105726 SCANS=3292 61.14592 2402.0 70.01236 2617.0 73.948792 2494.0 82.393867 4289.0 92.373497 2754.0 103.494278 2642.0 104.281036 3212.0 108.130493 2624.0 119.049118 16535.0 121.064728 75908.0 130.041122 790440.0 136.205368 2949.0 141.286118 2405.0 142.062714 137537.0 145.064667 41653.0 160.073456 11949.0 163.075027 17230.0 173.059448 102816.0 186.052429 1022892.0 191.070068 97754.0 213.051987 425689.0 224.082367 2556.0 227.07785 3316.0 231.062729 3067.0 250.893509 2976.0 302.114441 5543.0 320.123474 366780.0 327.577576 2503.0 558.575378 4025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105727 PEPMASS=593.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-(4-methylphenyl)-4-oxo-2-(phenylmethylamino)butanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)CC(NCc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO3/c1-13-7-9-15(10-8-13)17(20)11-16(18(21)22)19-12-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3,(H,21,22) INCHIAUX=GFHSBTWOOOZTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105727 SCANS=3293 60.543869 2742.0 66.748817 3584.0 90.297821 2738.0 92.385406 4323.0 117.070801 4129.0 124.093803 2660.0 145.066025 5453.0 164.272858 2911.0 173.688141 3419.0 189.055984 78582.0 296.129089 39950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105728 PEPMASS=308.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneadenosine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1 INCHI=InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 INCHIAUX=LCCLUOXEZAHUNS-WOUKDFQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105728 SCANS=3294 51.815109 3716.0 58.786732 3587.0 59.049568 75481.0 67.029694 5190.0 69.033867 25088.0 71.013062 137972.0 73.028809 8284.0 73.065086 8539.0 74.096626 4483.0 75.70462 4108.0 97.02813 10175.0 101.059708 6935.0 115.038757 17192.0 119.034973 24441.0 135.01712 30608.0 135.05278 5253.0 135.644287 8051.0 135.654251 5246.0 136.061722 25645252.0 136.470673 5483.0 136.479233 4518.0 137.044403 5055.0 173.080368 100492.0 211.197571 4370.0 248.00824 5273.0 308.094238 360827.0 308.134277 4414238.0 407.509369 4511.0 429.579132 4224.0 452.214478 3823.0 503.995087 4287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105729 PEPMASS=330.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneadenosine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1 INCHI=InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 INCHIAUX=LCCLUOXEZAHUNS-WOUKDFQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105729 SCANS=3295 60.189251 2396.0 87.977058 89804.0 88.023758 2820.0 88.042183 2538.0 88.974213 3168.0 88.980476 4845.0 93.454247 2729.0 98.786667 2670.0 106.398537 2854.0 130.172379 3202.0 136.210175 3346.0 142.118378 2784.0 158.043549 48423.0 163.486206 2991.0 167.864609 2568.0 215.793854 3001.0 226.229263 2834.0 265.086548 4122.0 328.574036 4356.0 330.116547 5675565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105730 PEPMASS=298.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[5-(2-(3-pyridyl)piperidyl)pent-3-ynyloxy]propanenitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCCOCCC#CCN1CCCCC1c1cccnc1 INCHI=InChI=1S/C18H23N3O/c19-10-7-15-22-14-5-1-3-12-21-13-4-2-9-18(21)17-8-6-11-20-16-17/h6,8,11,16,18H,2,4-5,7,9,12-15H2 INCHIAUX=WFOPXJCHESDCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105730 SCANS=3296 51.418758 3206.0 54.034569 9283.0 55.054661 5312.0 56.049809 5885.0 65.039101 45888.0 67.050652 7863.0 67.054642 171957.0 68.049728 38243.0 70.065422 14579.0 79.054443 21960.0 80.049789 203904.0 81.057991 4810.0 81.070053 19384.0 82.041199 6018.0 82.065491 58611.0 83.049248 38933.0 83.073143 9297.0 84.044853 19315.0 84.081017 7886.0 91.054367 44661.0 92.043198 6654.0 92.049652 145555.0 93.057312 49691.0 94.065277 312427.0 95.049347 36144.0 96.08091 39333.0 103.054558 3567.0 105.069542 21329.0 106.065102 327994.0 107.072723 24771.0 108.044121 3754.0 108.080841 43205.0 109.088539 5149.0 110.06002 5354.0 117.057068 43221.0 117.069107 3901.0 118.065117 354607.0 119.072762 7060.0 120.080803 672132.0 122.096313 25222.0 129.068924 8846.0 130.064896 28182.0 131.072968 48426.0 131.085556 17784.0 132.08075 193119.0 133.088501 16081.0 134.096497 161793.0 135.104507 36193.0 136.075684 33634.0 144.080734 85378.0 145.088318 6069.0 146.096451 485712.0 147.091141 7277.0 148.112091 298097.0 153.102173 7132.0 156.080154 8981.0 158.096664 32435.0 161.1073 514107.0 163.122833 95787.0 165.102249 184067.0 168.080414 7385.0 170.095932 7031.0 172.111603 7175.0 175.122955 247823.0 179.117233 20597.0 182.096786 7874.0 184.11235 18476.0 198.127411 17874.0 199.121414 7691.0 200.144333 16705.0 201.100555 5742.0 205.133362 148658.0 210.127426 37900.0 215.118713 26961.0 217.131989 35318.0 219.149155 139796.0 225.13826 9484.0 227.15419 313278.0 229.133987 21003.0 241.134583 4615.0 243.147522 4749.0 245.162674 15024.0 255.150543 30813.0 269.164856 27401.0 271.180054 342693.0 281.166199 6105.0 296.869537 18869.0 298.191101 16824786.0 299.520721 17583.0 300.059326 6399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105731 PEPMASS=320.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[5-(2-(3-pyridyl)piperidyl)pent-3-ynyloxy]propanenitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCCOCCC#CCN1CCCCC1c1cccnc1 INCHI=InChI=1S/C18H23N3O/c19-10-7-15-22-14-5-1-3-12-21-13-4-2-9-18(21)17-8-6-11-20-16-17/h6,8,11,16,18H,2,4-5,7,9,12-15H2 INCHIAUX=WFOPXJCHESDCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105731 SCANS=3297 50.62706 2155.0 62.415169 2670.0 66.742279 2550.0 92.379341 2992.0 99.522827 2208.0 118.656448 3251.0 141.343033 2890.0 160.073013 55208.0 163.296417 2647.0 168.895233 2785.0 183.088989 14103.0 261.461365 2667.0 292.177307 2435.0 293.160034 3342.0 314.867981 2555.0 320.17276 2488637.0 326.439026 2752.0 342.049652 2759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105732 PEPMASS=346.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-7-5-6-8-15(13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=SNQYYLLSIRZVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105732 SCANS=3298 51.390469 2896.0 52.949829 2820.0 56.210411 3180.0 56.804329 2503.0 64.404549 2449.0 68.859352 2564.0 77.25901 2630.0 79.054291 15280.0 81.070038 6704.0 87.697746 2613.0 90.976372 2984.0 92.366669 3078.0 96.056091 4609.0 104.273918 3386.0 109.064636 14938.0 113.02327 4459.0 118.642067 3468.0 120.12233 2889.0 122.036118 6194.0 124.051727 6676.0 128.046524 13428.0 132.069809 5839.0 132.080566 57970.0 139.075409 43534.0 141.018082 14411.0 152.046478 46551.0 154.063614 4008.0 156.041458 25742.0 160.0755 17529.0 167.070618 4273.0 178.085617 32946.0 185.080185 3375.0 190.667847 2725.0 192.065308 17221.0 195.064987 4242177.0 205.074097 4349.0 222.077576 5049.0 238.10701 257954.0 298.143097 17840.0 310.142944 3334.0 328.154083 38805.0 329.551331 2917.0 336.415924 2832.0 346.164276 468026.0 369.934906 3084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105733 PEPMASS=368.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-7-5-6-8-15(13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=SNQYYLLSIRZVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105733 SCANS=3299 66.884163 2284.0 95.563057 2749.0 99.345123 2451.0 104.278328 3593.0 118.435127 2736.0 136.199615 2450.0 138.330399 2366.0 139.402176 2392.0 151.79451 2739.0 159.432983 2564.0 245.942886 3361.0 334.620087 2608.0 353.124084 3168.0 368.14624 3104899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105734 PEPMASS=390.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-7-5-6-8-15(13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=SNQYYLLSIRZVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105734 SCANS=3300 50.169819 2487.0 51.8176 2424.0 63.117199 2270.0 81.184692 2520.0 92.373978 2383.0 107.050148 20093.0 271.971893 2671.0 284.882324 2554.0 305.986755 4264.0 344.152527 2758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105735 PEPMASS=380.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-7-5-6-8-15(13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=SNQYYLLSIRZVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105735 SCANS=3301 74.145958 2329.0 80.976257 2519.0 81.080643 2688.0 82.404678 2674.0 136.219742 2617.0 174.956467 5609.0 175.959457 9925.0 243.946335 3877.0 345.772461 2544.0 379.984894 5079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105736 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST069303 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CN2CCC34C(=C(C=O)C1CC23)Nc1ccccc14 INCHI=InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13-,17-,19+/m0/s1 INCHIAUX=VFUITWPFKLGEQA-UQZDHWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105736 SCANS=3302 53.465179 3921.0 55.054821 7421.0 56.04995 45947.0 57.070412 5629.0 58.065701 5890.0 67.054573 8577.0 68.049828 71417.0 69.070084 5523.0 70.065323 19123.0 79.054268 10091.0 80.049568 20000.0 81.070107 30404.0 82.065262 9097.0 84.080742 17026.0 91.054573 6654.0 93.070213 44653.0 94.065239 10095.0 94.073021 3832.0 95.085548 72109.0 96.080643 19716.0 98.096237 79088.0 104.279419 4535.0 105.069649 23873.0 105.51442 4288.0 106.06501 10148.0 107.04866 4267.0 107.072807 3935.0 107.085487 18329.0 107.668678 4205.0 108.080704 161150.0 109.064636 23109.0 110.096863 48959.0 118.064751 10586.0 120.044037 7831.0 120.080513 17056.0 120.250862 3819.0 122.09626 109251.0 124.111717 24875.0 125.115433 21168.0 130.064972 150571.0 131.073349 34217.0 131.083252 5567.0 132.080612 23934.0 133.064438 17992.0 134.096237 54055.0 136.07486 5061.0 136.112701 5387.0 138.089325 4448.0 143.072525 10515.0 144.080658 167658.0 148.111786 8198.0 150.090912 28153.0 154.064926 26121.0 156.080399 74638.0 158.060135 24366.0 158.082764 6927.0 158.096329 99694.0 159.091919 6376.0 160.074921 8506.0 162.091217 86921.0 167.072342 62405.0 168.08046 347708.0 169.075775 175873.0 169.09166 7072.0 170.060287 43060.0 170.082535 10596.0 170.096893 15582.0 171.091553 204792.0 172.075043 73635.0 172.09964 6150.0 176.107117 7790.0 180.080292 198492.0 180.098434 6656.0 181.074966 26247.0 181.091415 36029.0 182.059647 10131.0 182.080734 11398.0 182.098495 58600.0 183.067612 24482.0 183.092224 41767.0 184.075607 62378.0 184.099426 22553.0 186.09108 460601.0 191.07338 18355.0 192.079697 58821.0 193.087997 17147.0 194.096237 99615.0 195.090088 17283.0 196.075638 67373.0 196.111801 98304.0 197.106064 55128.0 198.093353 12270.0 198.128723 8899.0 199.08638 533041.0 200.107712 9730.0 201.113464 4685.0 204.081284 26386.0 205.089157 46651.0 206.097488 90500.0 207.088531 19566.0 207.104782 25669.0 208.075287 27371.0 208.114197 133998.0 209.106369 79612.0 210.07515 16574.0 210.091034 29612.0 210.128708 94164.0 211.086288 23584.0 212.093811 24237.0 217.087601 40271.0 218.095459 53337.0 219.106537 86280.0 220.073074 11580.0 220.111893 456473.0 221.083252 23067.0 221.107285 22999.0 221.12381 5041.0 222.093536 37461.0 222.127792 481033.0 223.08606 7872.0 223.121582 8764.0 224.109329 51824.0 224.14151 5347.0 225.102783 5317.0 226.12439 7037.0 231.103317 23919.0 232.112366 132014.0 233.121582 75269.0 234.089798 7347.0 234.128281 99476.0 235.101349 38254.0 235.1241 24154.0 236.103455 25288.0 236.142517 190091.0 237.101364 68408.0 237.136139 42366.0 238.12236 276008.0 239.117661 96774.0 243.10376 22331.0 245.108719 15477.0 246.128998 109845.0 247.099197 6796.0 247.12059 13478.0 248.107574 23652.0 248.142609 305386.0 249.113235 6769.0 249.137222 56810.0 250.122055 461334.0 250.146332 22870.0 251.132706 44432.0 251.154495 52079.0 252.136246 9526.0 258.126495 50691.0 260.128967 34962.0 261.116699 6513.0 262.120209 7317.0 262.146667 6283.0 263.124878 5432.0 263.15564 35382.0 264.137054 219619.0 264.162903 42237.0 265.134186 46880.0 265.169281 329625.0 266.15451 8468.0 275.153229 185653.0 276.136627 63111.0 278.138794 8865.0 291.862885 10427.0 292.155487 9315.0 293.164124 24063302.0 294.473907 18476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105737 PEPMASS=351.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST069303 CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CN2CCC34C(=C(C=O)C1CC23)Nc1ccccc14 INCHI=InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13-,17-,19+/m0/s1 INCHIAUX=VFUITWPFKLGEQA-UQZDHWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105737 SCANS=3303 56.96965 2122.0 61.395939 2661.0 82.390823 3014.0 134.563858 2639.0 176.798798 2349.0 214.925369 8819.0 223.100235 13193.0 235.060089 2653.0 253.07254 3127.0 263.154999 10724.0 268.875 2127.0 282.912811 5726.0 291.150543 972353.0 305.165985 5106.0 309.306305 2759.0 351.171692 222455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105738 PEPMASS=291.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST069303 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CN2CCC34C(=C(C=O)C1CC23)Nc1ccccc14 INCHI=InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13-,17-,19+/m0/s1 INCHIAUX=VFUITWPFKLGEQA-UQZDHWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105738 SCANS=3304 56.079899 2134.0 58.818741 2536.0 61.026711 2749.0 62.237991 2112.0 68.065193 2324.0 77.674393 2477.0 85.600143 2604.0 92.373283 2359.0 106.066307 4811.0 111.464989 2687.0 118.649529 2923.0 120.081688 5824.0 157.964294 3209.0 183.092468 11341.0 192.081604 3228.0 194.061584 3188.0 208.077225 4763.0 208.112961 25589.0 221.084488 10676.0 222.092896 4500.0 223.100342 43232.0 236.108658 11882.0 244.880554 9845.0 247.124496 10850.0 253.074905 14013.0 262.8909 23271.0 263.15509 56607.0 273.13858 4533.0 280.903046 2654.0 291.150543 2049776.0 291.935089 2547.0 366.588501 3048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105739 PEPMASS=443.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-[(3-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(OCc2cccc(F)c2)c1 INCHI=InChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-12-4-3-11-22(23)30-24)19-8-6-10-21(14-19)33-17-18-7-5-9-20(29)13-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=MMXFXASJLSIIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105739 SCANS=3305 54.100101 3743.0 58.678219 3461.0 75.637672 3079.0 77.456467 3500.0 83.029709 7471.0 83.049271 44549.0 92.382874 4052.0 109.044777 968247.0 118.660927 4007.0 119.085632 6330.0 133.075775 20478.0 149.975998 3451.0 157.076767 7033.0 159.090347 3795.0 173.107101 7281.0 185.070999 33934.0 215.117722 15055.0 223.12442 4380.0 240.125351 28274.0 241.133148 5231006.0 242.06044 3670.0 250.10968 19149.0 255.224045 3472.0 263.118683 5179.0 288.161072 14804.0 305.164856 19359.0 315.14801 14062.0 316.157898 6484.0 317.164642 18920.0 319.144073 4810.0 329.164429 6308.0 333.158173 53483.0 334.166351 83086.0 349.169098 31065.0 423.207031 7156.0 425.202789 7996.0 443.212158 7405701.0 445.632568 4856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105740 PEPMASS=441.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-[(3-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(OCc2cccc(F)c2)c1 INCHI=InChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-12-4-3-11-22(23)30-24)19-8-6-10-21(14-19)33-17-18-7-5-9-20(29)13-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=MMXFXASJLSIIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105740 SCANS=3306 73.968399 3033.0 79.942429 2985.0 92.397598 3272.0 95.030251 4826.0 104.047684 2814.0 104.308907 3310.0 107.037643 5450.0 117.045517 2778.0 121.029373 4829.0 123.025047 51462.0 131.061386 108113.0 132.058441 2789.0 145.040527 42570.0 162.042862 6375.0 163.051239 13253.0 169.039062 3188.0 171.092178 3909.0 174.9561 13375.0 221.111633 2859.0 225.103149 31435.0 226.110672 6873.0 239.118698 23919.0 240.103104 33039.0 258.079926 15088.0 266.986664 4898.0 275.082458 43533.0 284.094666 3624.0 290.068787 11402.0 299.118896 308679.0 299.151581 14049.0 304.913055 23040.0 312.126404 18886.0 313.134216 65203.0 314.142151 82343.0 315.151978 3885.0 316.98288 23594.0 327.151001 19547.0 330.978119 3642.0 331.146088 31524.0 332.153381 14750.0 336.98877 21000.0 346.131531 9850.0 354.974823 2990.0 356.993225 6668.0 396.971558 3323.0 420.985687 3817.0 423.187531 267727.0 438.372711 3310.0 441.198242 2231124.0 455.176239 4936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105741 PEPMASS=465.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-[(3-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(OCc2cccc(F)c2)c1 INCHI=InChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-12-4-3-11-22(23)30-24)19-8-6-10-21(14-19)33-17-18-7-5-9-20(29)13-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=MMXFXASJLSIIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105741 SCANS=3307 73.783623 3036.0 74.106621 3582.0 82.402573 3715.0 104.292503 3800.0 112.604843 3112.0 123.740868 3236.0 165.06633 17114.0 166.070129 4811.0 208.977097 8170.0 208.997177 5510.0 220.646942 3510.0 224.071106 29638.0 225.073059 27491.0 263.114288 33167.0 311.334167 3606.0 323.116058 4695.0 333.159088 11372.0 337.132507 11167.0 338.139954 4491.0 355.140259 6884.0 356.148529 25788.0 357.200348 3138.0 388.126587 19759.0 389.131866 178059.0 462.610809 3923.0 465.194397 6185222.0 467.798096 4030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105742 PEPMASS=487.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-[(3-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(OCc2cccc(F)c2)c1 INCHI=InChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-12-4-3-11-22(23)30-24)19-8-6-10-21(14-19)33-17-18-7-5-9-20(29)13-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=MMXFXASJLSIIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105742 SCANS=3308 60.7812 2597.0 62.121849 2335.0 70.24826 2648.0 97.521179 2484.0 118.679039 2560.0 148.33374 2509.0 161.128738 2264.0 161.4543 2227.0 202.114609 2546.0 215.591187 3719.0 226.584167 2842.0 299.119843 12976.0 313.13559 2591.0 316.983948 2836.0 323.104095 4369.0 342.993256 2398.0 354.979279 2768.0 423.184631 4235.0 441.198303 118376.0 486.983032 13787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105743 PEPMASS=207.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-chloro-1,2,3,4-tetrahydrobeta-carboline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Clc1ccc2[nH]c3c(c2c1)CCNC3 INCHI=InChI=1S/C11H11ClN2/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5,13-14H,3-4,6H2 INCHIAUX=SXHJWBRJNQZWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105743 SCANS=3309 52.682529 3571.0 56.042679 3196.0 70.336533 3233.0 83.373291 3344.0 102.046318 6727.0 115.964172 4947.0 128.950699 4007.0 143.07225 40298.0 163.019028 4300.0 164.025986 32609.0 177.033875 20905.0 177.431747 16457.0 178.041733 20930906.0 178.655075 18038.0 180.057312 8599.0 190.041428 77300.0 207.049942 102065.0 207.068268 2533695.0 223.099991 4405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105744 PEPMASS=205.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-chloro-1,2,3,4-tetrahydrobeta-carboline CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Clc1ccc2[nH]c3c(c2c1)CCNC3 INCHI=InChI=1S/C11H11ClN2/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5,13-14H,3-4,6H2 INCHIAUX=SXHJWBRJNQZWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105744 SCANS=3310 60.892399 1945.0 66.748741 2121.0 73.960449 2586.0 82.402206 2494.0 82.407417 3343.0 83.941322 1861.0 94.67926 1984.0 104.291939 2406.0 120.810226 2200.0 133.908081 2116.0 157.863892 3048.0 158.951218 11038.0 176.012131 3195.0 176.027542 52890.0 205.036896 14688.0 205.05394 310509.0 211.111908 2794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105745 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Afrormosin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 INCHIAUX=KJGPBYUQZLUKLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105745 SCANS=3311 50.233631 24846.0 64.742149 23739.0 73.765953 23521.0 73.945641 24608.0 100.563881 25738.0 103.980827 27046.0 126.778214 26348.0 129.965439 26008.0 133.064423 42075.0 137.059738 290320.0 139.038589 27930.0 151.039688 30189.0 163.038849 138939.0 166.026321 380153.0 167.034042 175858.0 183.081329 220178.0 184.036469 850647.0 185.374573 25708.0 193.050247 27583.0 197.060913 32614.0 210.068878 90425.0 211.075699 486051.0 211.908035 23441.0 215.104218 29578.0 227.070908 59702.0 228.077759 155132.0 239.070038 1485459.0 240.075195 95256.0 241.0504 53523.0 243.101501 2541987.0 252.04216 43349.0 255.063217 44932.0 256.072937 894431.0 267.065582 444698.0 268.072021 114945.0 271.095947 168974.0 283.059387 470929.0 284.067627 10274044.0 298.082001 31505.0 299.091064 122220496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105746 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Afrormosin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 INCHIAUX=KJGPBYUQZLUKLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105746 SCANS=3312 73.544342 2711.0 104.269981 3449.0 118.611298 2608.0 148.699081 2535.0 266.792877 2717.0 306.049835 3533.0 321.07312 3234372.0 321.236511 54250.0 322.568207 2883.0 338.907837 3199.0 339.082672 15700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105747 PEPMASS=297.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Afrormosin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 INCHIAUX=KJGPBYUQZLUKLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105747 SCANS=3313 68.92202 7518.0 70.623962 7202.0 72.356216 15573.0 78.918739 209717.0 92.372421 10946.0 95.795982 10016.0 104.280167 8690.0 110.589973 9777.0 195.04422 109360.0 210.068634 32495.0 211.040344 57280.0 211.308975 12775.0 223.040283 65130.0 225.056183 15289.0 227.965836 63222.0 228.96994 471459.0 228.996155 15723.0 229.965195 13738.0 238.060989 10178.0 239.034988 1525988.0 253.050247 10806.0 254.058548 2709158.0 266.022919 10619.0 267.030029 1221908.0 281.044586 114770.0 282.053467 17436074.0 283.294708 9525.0 295.743256 12777.0 297.076813 30310384.0 298.418152 13677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105748 PEPMASS=355.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-[(4-piperidylpiperidyl)methyl]chromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCC(N4CCCCC4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H30N2O2/c1-16-12-17(2)22-18(14-21(25)26-20(22)13-16)15-23-10-6-19(7-11-23)24-8-4-3-5-9-24/h12-14,19H,3-11,15H2,1-2H3 INCHIAUX=DEZCXDHAJMKBQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105748 SCANS=3314 52.082458 4041.0 54.828709 3588.0 55.054741 109127.0 67.054497 7898.0 72.588867 3514.0 72.786682 3667.0 77.081551 5172.0 82.065231 8258.0 82.39769 4114.0 84.080643 26568.0 86.090981 3437.0 86.096298 29921.0 94.065247 4612.0 96.080833 137055.0 112.111763 7755.0 120.080513 17276.0 121.088257 8472.0 122.096222 28301.0 124.112427 37643.0 132.106979 3639.0 135.080261 16721.0 136.07576 5459.0 143.085007 7624.0 145.101166 72734.0 159.080475 193043.0 161.095734 5474.0 162.090347 4190.0 166.408417 4231.0 167.153336 4945.0 171.0802 5088.0 173.096024 316596.0 174.090637 4462.0 175.07518 96503.0 187.075317 127609.0 188.107025 24854.0 189.08989 30358.0 199.111053 4784.0 200.106079 38776.0 200.140717 4700.0 214.157593 6079.0 216.10173 249881.0 216.136932 7372.0 226.158859 26311.0 228.101837 109324.0 242.117416 36490.0 242.153198 177572.0 242.180496 7072.0 244.131897 21317.0 252.138931 14738.0 268.133789 7454.0 270.148468 6987816.0 331.916168 5915.0 355.237427 13375801.0 356.97702 4165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105749 PEPMASS=377.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-[(4-piperidylpiperidyl)methyl]chromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCC(N4CCCCC4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H30N2O2/c1-16-12-17(2)22-18(14-21(25)26-20(22)13-16)15-23-10-6-19(7-11-23)24-8-4-3-5-9-24/h12-14,19H,3-11,15H2,1-2H3 INCHIAUX=DEZCXDHAJMKBQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105749 SCANS=3315 60.962341 2172.0 74.832626 2328.0 127.430237 2234.0 356.830933 2583.0 377.219421 653555.0 395.229248 48524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105750 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHELIDONINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 INCHI=InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 INCHIAUX=GHKISGDRQRSCII-ZOCIIQOWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105750 SCANS=3316 53.431568 4744.0 59.07914 4150.0 59.215969 4380.0 71.049522 9737.0 77.713669 9982.0 77.717888 7150.0 83.049232 6019.0 85.028473 25039.0 97.028732 4637.0 104.287247 4964.0 115.054443 5664.0 123.043877 9784.0 131.049011 12489.0 133.02829 28955.0 135.043869 1201529.0 143.048843 86655.0 146.059921 9066.0 149.022934 49786.0 149.059433 63747.0 151.039017 41465.0 159.043579 104810.0 161.043808 10977.0 161.05954 469455.0 163.038681 783410.0 173.059448 214044.0 175.038147 51207.0 176.070175 197687.0 179.086182 5835.0 187.039383 73778.0 187.055664 13288.0 188.070297 357538.0 189.068985 70347.0 201.054352 25617.0 205.064438 8894.0 207.081558 45803.0 217.064377 163316.0 219.079926 23147.0 232.43338 6658.0 235.075089 153971.0 237.05542 9310.0 237.090118 247274.0 245.05925 222751.0 246.067139 7866.0 247.074905 3068145.0 249.090744 36950.0 251.069321 11411.0 263.069885 80140.0 265.085175 525023.0 266.05777 6019.0 267.064606 26157.0 275.069611 12202572.0 277.083649 40778.0 279.065125 33935.0 293.079987 440953.0 295.095642 980348.0 305.080048 3814027.0 307.096069 78407.0 317.065369 11821.0 318.066498 10358.0 319.068787 7887.0 323.090668 3867365.0 333.068481 11832.0 333.568756 22986.0 334.062103 22120.0 334.104919 24889.0 336.122192 983423.0 342.074463 47518.0 342.571747 48659.0 343.063416 39460.0 354.132812 29734534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105751 PEPMASS=336.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHELIDONINE CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 INCHI=InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 INCHIAUX=GHKISGDRQRSCII-ZOCIIQOWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105751 SCANS=3317 65.127274 2497.0 68.953232 2830.0 75.447144 2453.0 75.880386 2338.0 76.78978 2657.0 84.921227 2582.0 88.673698 2719.0 104.289963 2446.0 161.059265 2876.0 176.070312 25783.0 181.071442 2411.0 188.070435 77581.0 217.064438 3972.0 235.078033 3482.0 245.058716 6245.0 247.075012 130058.0 251.162598 2453.0 263.069366 2791.0 265.398895 2762.0 275.069794 588181.0 277.085144 2971.0 280.633972 2926.0 293.079712 2844.0 305.080292 510932.0 307.095123 12262.0 321.097198 2634.0 334.108093 5699.0 336.122467 1319976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105752 PEPMASS=505.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc2ccccc12 INCHI=InChI=1S/C33H32N2O3/c1-33(2)18-27-31(28(36)19-33)32(35-26-14-7-6-13-25(26)34-27)22-15-16-29(30(17-22)37-3)38-20-23-11-8-10-21-9-4-5-12-24(21)23/h4-17,32,34-35H,18-20H2,1-3H3 INCHIAUX=SKFHSYILDIWCJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105752 SCANS=3318 52.923359 2925.0 62.826889 3648.0 64.401154 3513.0 65.972008 3224.0 70.336433 3379.0 82.403099 3857.0 83.048927 24066.0 92.389236 3345.0 115.053978 18373.0 132.067825 3378.0 133.075729 15696.0 139.053513 4522.0 141.069748 2403444.0 157.075836 13801.0 159.091461 7236.0 173.106873 6273.0 185.070663 78604.0 188.163742 3597.0 208.214508 11298.0 215.083481 3734.0 215.117264 8271.0 223.122375 4576.0 231.148071 22129.0 241.133011 7016160.0 242.105423 3594.0 243.078506 5116.0 243.145905 9446.0 275.104797 4067.0 303.183044 4136.0 327.097931 3862.0 343.010895 4259.0 363.171356 19540.0 364.178864 5954.0 377.189056 3742.0 473.220123 7390.0 505.247498 1305326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105753 PEPMASS=503.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc2ccccc12 INCHI=InChI=1S/C33H32N2O3/c1-33(2)18-27-31(28(36)19-33)32(35-26-14-7-6-13-25(26)34-27)22-15-16-29(30(17-22)37-3)38-20-23-11-8-10-21-9-4-5-12-24(21)23/h4-17,32,34-35H,18-20H2,1-3H3 INCHIAUX=SKFHSYILDIWCJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105753 SCANS=3319 108.021721 26080.0 110.020409 2544.0 122.158707 3416.0 123.035637 4506.0 123.045036 96937.0 151.039368 30863.0 157.999496 2861.0 197.108246 6112.0 211.087692 36197.0 226.110886 76829.0 231.102112 21407.0 239.118698 709045.0 277.096771 3198.0 291.077393 6373.0 305.092194 3920.0 314.104767 10992.0 329.129333 177708.0 331.145264 15791.0 343.147003 3939.0 344.153503 21278.0 345.160522 5164.0 346.142548 5572.0 347.139862 133259.0 361.155884 18802.0 362.163452 253088.0 376.142548 88921.0 378.978546 15160.0 398.987274 3928.0 416.97937 4398.0 418.98819 3983.0 482.986298 3767.0 485.223877 11349.0 502.992065 27147.0 503.234222 1408390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105754 PEPMASS=527.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc2ccccc12 INCHI=InChI=1S/C33H32N2O3/c1-33(2)18-27-31(28(36)19-33)32(35-26-14-7-6-13-25(26)34-27)22-15-16-29(30(17-22)37-3)38-20-23-11-8-10-21-9-4-5-12-24(21)23/h4-17,32,34-35H,18-20H2,1-3H3 INCHIAUX=SKFHSYILDIWCJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105754 SCANS=3320 82.404892 4478.0 89.614464 3818.0 92.382973 4736.0 92.39003 3712.0 136.217865 4181.0 141.069656 103291.0 142.073013 15326.0 146.033218 6847.0 182.92836 4330.0 211.096161 4708.0 241.024612 3322.0 241.13237 23386.0 247.434814 3926.0 263.114746 212702.0 281.125214 15334.0 287.104736 41744.0 294.108398 7521.0 302.10202 42235.0 304.142181 14008.0 329.08844 40782.0 330.096832 47154.0 343.139069 6599.0 353.124878 4119.0 355.141907 32493.0 357.155975 8467.0 362.085358 13450.0 368.14801 4316.0 370.132538 26483.0 371.135803 327566.0 385.151367 2549311.0 386.15799 121011.0 422.10437 7815.0 422.603821 4546.0 426.178009 31077.0 431.103607 4877.0 442.615082 5951.0 527.229675 7239617.0 555.114563 7132.0 556.103943 25648.0 557.105896 3984.0 628.663879 3424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105755 PEPMASS=549.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc2ccccc12 INCHI=InChI=1S/C33H32N2O3/c1-33(2)18-27-31(28(36)19-33)32(35-26-14-7-6-13-25(26)34-27)22-15-16-29(30(17-22)37-3)38-20-23-11-8-10-21-9-4-5-12-24(21)23/h4-17,32,34-35H,18-20H2,1-3H3 INCHIAUX=SKFHSYILDIWCJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105755 SCANS=3321 73.974457 3158.0 86.327629 2416.0 92.406174 3388.0 92.591789 2841.0 118.686081 3089.0 121.917419 2472.0 123.045624 3716.0 125.847023 2714.0 166.47522 2632.0 226.110962 4546.0 239.119934 32338.0 295.007111 2967.0 329.128876 4138.0 347.140472 5925.0 362.162933 16997.0 503.234436 93781.0 548.989136 3597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105756 PEPMASS=196.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-(phenylmethoxy)propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) INCHIAUX=IDGQXGPQOGUGIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105756 SCANS=3322 51.02356 4386.0 51.94035 3606.0 56.90406 3350.0 58.029579 3321.0 59.121391 2706.0 60.044849 38981.0 63.023479 4380.0 65.038918 49008.0 73.958122 3762.0 80.397011 3656.0 83.93013 25432.0 88.03978 15383.0 89.039108 6501.0 90.046623 6297.0 90.063217 4646.0 91.054382 15032231.0 101.940567 6793.0 102.948387 14864.0 104.034363 18262.0 113.963608 16792.0 117.935364 7623.0 118.943001 23821.0 119.951134 19632.0 125.964256 42309.0 131.950409 26793.0 131.974442 13372.0 132.08075 4949.0 140.951279 15343.0 142.966797 7406.0 143.974976 13638.0 146.974564 4028.0 149.961624 29720.0 150.09108 70432.0 154.966965 7911.0 167.972931 5093.0 172.977509 68715.0 178.086563 31560.0 190.988678 8100.0 196.096634 1195948.0 211.363678 6379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105757 PEPMASS=218.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-(phenylmethoxy)propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) INCHIAUX=IDGQXGPQOGUGIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105757 SCANS=3323 60.537941 2257.0 61.336739 1910.0 63.82074 1983.0 78.757736 2166.0 82.400414 2234.0 104.286774 2376.0 110.021431 17784.0 118.658859 2239.0 140.200897 2102.0 180.996002 1931.0 215.993729 2380.0 218.078705 488862.0 218.10643 30104.0 225.80928 2111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105758 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-(phenylmethoxy)propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) INCHIAUX=IDGQXGPQOGUGIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105758 SCANS=3324 55.49942 2164.0 60.992619 3914.0 71.645607 2186.0 82.416542 2198.0 92.92852 3064.0 93.034607 2860.0 104.309013 3152.0 107.050323 599879.0 118.685593 2355.0 121.029587 4689.0 125.061081 7915.0 129.323807 2404.0 151.040009 55184.0 167.753784 2438.0 169.009644 2488.0 185.440475 2113.0 192.441803 2494.0 194.08226 142806.0 195.66272 2317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105759 PEPMASS=358.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AKOS003672986 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2=O INCHI=InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13-,15?,16?,17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=CBOSLVQFGANWTL-RBBNWKLESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105759 SCANS=3325 56.049919 401794.0 57.435848 62415.0 58.065601 842752.0 72.081253 86287.0 79.054863 74471.0 84.080971 65190.0 87.261147 54407.0 87.266853 52625.0 91.054428 47553.0 95.085899 67295.0 98.096313 135356.0 105.070229 109894.0 110.096771 60100.0 119.085587 77517.0 121.064423 76230.0 129.991577 65475.0 131.085236 75553.0 143.085571 66203.0 145.101044 96791.0 147.117294 101059.0 155.085434 78784.0 157.101074 105934.0 162.128418 92030.0 167.507507 60309.0 169.101685 235489.0 171.116928 319359.0 183.115662 67369.0 185.132278 324484.0 195.116089 80379.0 209.133316 73804.0 209.204208 100386.0 209.225189 90985.0 214.158768 291282.0 215.166092 97926.0 223.146851 67911.0 237.125412 68989.0 238.711151 77781.0 251.177063 105707.0 279.173645 116198.0 322.215729 589641.0 340.22644 88170216.0 356.485321 104028.0 358.236816 256271616.0 359.997955 246326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105760 PEPMASS=340.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AKOS003672986 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2=O INCHI=InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13-,15?,16?,17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=CBOSLVQFGANWTL-RBBNWKLESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105760 SCANS=3326 55.69482 2783.0 56.049931 18577.0 58.06554 32589.0 81.07 4691.0 92.375359 4187.0 93.069847 4376.0 98.096497 7710.0 105.070053 5384.0 110.096024 3670.0 131.084961 3980.0 136.202103 3419.0 143.085815 3374.0 145.101212 7397.0 147.115891 6291.0 154.339294 3004.0 157.974701 3780.0 164.820862 3470.0 169.100754 5570.0 171.115952 14792.0 185.131454 6055.0 195.117279 4008.0 200.142548 7219.0 207.117996 3099.0 209.131348 4554.0 214.158249 13993.0 237.162033 3638.0 251.17897 4722.0 279.170685 3823.0 322.214325 18508.0 340.226501 8733527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105761 PEPMASS=358.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Benzylaminopurine riboside;N(6)-Benzyladenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=MRPKNNSABYPGBF-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105761 SCANS=3327 51.680901 7658.0 55.01833 46239.0 57.033951 142460.0 61.028629 15179.0 69.033638 61939.0 70.208366 8459.0 71.013069 41790.0 73.028717 75190.0 74.049538 8189.0 78.635239 7436.0 82.402809 10079.0 85.028503 116771.0 87.044113 20657.0 87.696991 8877.0 91.054283 2834359.0 97.028313 57468.0 103.038834 15079.0 115.038834 62315.0 118.654961 10001.0 133.048874 60068.0 148.06163 146546.0 185.405121 9573.0 209.082825 20496.0 226.10849 23830404.0 248.916016 9363.0 268.119812 55219.0 323.019531 9261.0 358.15033 19962622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105762 PEPMASS=402.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Benzylaminopurine riboside;N(6)-Benzyladenosine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=MRPKNNSABYPGBF-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105762 SCANS=3328 55.110909 2634.0 56.474529 2761.0 80.071716 2708.0 92.396553 4385.0 95.387703 2636.0 106.029541 3429.0 132.032303 5043.0 133.039536 71627.0 167.141144 3087.0 208.981293 3768.0 209.001266 9203.0 224.094315 3332676.0 317.845337 5034.0 356.136475 882367.0 401.831482 3664.0 402.141907 117885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105763 PEPMASS=380.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Benzylaminopurine riboside;N(6)-Benzyladenosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=MRPKNNSABYPGBF-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105763 SCANS=3329 50.159809 2349.0 64.836517 2302.0 73.583008 3002.0 92.380722 3577.0 98.547699 2657.0 101.59304 2515.0 112.06469 2616.0 116.78344 2373.0 248.090195 39054.0 267.204865 2534.0 380.132294 2465463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105764 PEPMASS=356.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Benzylaminopurine riboside;N(6)-Benzyladenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=MRPKNNSABYPGBF-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105764 SCANS=3330 61.940289 3797.0 73.404419 2862.0 75.630836 3295.0 85.411926 3200.0 87.434029 2773.0 92.024803 4352.0 106.028412 64519.0 107.754028 3351.0 119.036293 5418.0 132.032562 3896.0 133.039474 237185.0 146.799011 3258.0 170.072311 5175.0 196.758041 3453.0 197.083755 22207.0 224.094284 5422452.0 238.109543 12551.0 266.104248 13465.0 356.136597 4269255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105765 PEPMASS=335.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,7-trimethyl-6-(piperidylsulfonyl)hydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2[nH]c(=O)cc(C)c2c(C)c1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C17H22N2O3S/c1-11-10-15(20)18-14-9-12(2)17(13(3)16(11)14)23(21,22)19-7-5-4-6-8-19/h9-10H,4-8H2,1-3H3,(H,18,20) INCHIAUX=GEMHSANWHNDBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105765 SCANS=3331 56.592152 3073.0 59.17852 2841.0 64.050774 2741.0 66.734467 4511.0 69.070213 3906.0 73.944054 3116.0 84.081039 81472.0 84.609039 2776.0 85.089348 4150.0 86.096741 605328.0 92.366814 3172.0 104.272919 3461.0 158.096893 49820.0 164.21283 3184.0 171.067169 4351.0 175.580887 3442.0 186.091431 1769556.0 187.10173 13198.0 202.086349 292303.0 204.102203 75245.0 211.996933 4252.0 234.05777 32997.0 250.022141 5504.0 250.031082 9188.0 250.053223 627704.0 335.142303 6077916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105766 PEPMASS=357.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,7-trimethyl-6-(piperidylsulfonyl)hydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2[nH]c(=O)cc(C)c2c(C)c1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C17H22N2O3S/c1-11-10-15(20)18-14-9-12(2)17(13(3)16(11)14)23(21,22)19-7-5-4-6-8-19/h9-10H,4-8H2,1-3H3,(H,18,20) INCHIAUX=GEMHSANWHNDBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105766 SCANS=3332 53.469341 2234.0 58.367809 2275.0 90.977074 5047.0 92.368187 3032.0 105.309143 3404.0 129.20491 2517.0 139.934906 3153.0 220.93512 3730.0 231.97049 2940.0 239.057831 3993.0 272.034454 50184.0 288.920654 3340.0 298.041321 9871.0 316.050781 5865.0 333.852448 4262.0 357.124969 2081571.0 375.134613 197425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105767 PEPMASS=474.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{1-(4-amino(1,2,5-oxadiazol-3-yl ))-4-[(diethylamino)methyl](1,2,3-triazol-5-yl)}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)Cc1nnn(-c2nonc2N)c1C(O)=NN=Cc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H27N9O5/c1-6-28(7-2)11-13-16(29(27-23-13)19-18(21)25-34-26-19)20(30)24-22-10-12-8-14(31-3)17(33-5)15(9-12)32-4/h8-10H,6-7,11H2,1-5H3,(H2,21,25)(H,24,30)/b22-10+ INCHIAUX=PBIWWYZVJCLVJU-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105767 SCANS=3333 56.050072 27032.0 58.065571 830058.0 65.03907 10095.0 67.029297 10545.0 67.054787 6902.0 68.04969 9177.0 69.034187 5661.0 69.045372 7360.0 69.183884 5890.0 70.028816 7892.0 70.065483 63752.0 72.081108 1539474.0 73.08889 50108.0 74.096733 1950897.0 75.044388 8658.0 79.054443 36093.0 80.049744 26054.0 81.033257 7050.0 81.045059 14630.0 81.070091 13059.0 82.065376 29950.0 83.060226 8505.0 84.080902 38313.0 86.096603 14835169.0 93.0336 9901.0 93.044708 5924.0 94.040359 27905.0 94.064911 8448.0 95.048157 34284.0 95.060547 31799.0 96.055977 37301.0 96.067833 9419.0 96.08049 13074.0 97.063591 5776.0 97.075912 13067.0 97.088402 106028.0 106.040192 26569.0 107.035133 14210.0 107.047951 69787.0 107.060211 8870.0 108.03183 33793.0 108.055641 26027.0 108.080612 173622.0 109.050926 7893.0 109.064308 42822.0 109.076302 11679.0 110.0355 9179.0 110.047173 8940.0 110.060013 10296.0 110.084084 6333.0 110.096199 71081.0 111.09166 25490.0 113.023354 27849.0 119.03463 10730.0 120.044167 6131.0 120.056023 27927.0 121.050552 74722.0 121.059929 7180.0 121.066093 5853.0 121.076103 39738.0 122.034859 52351.0 122.059387 60743.0 122.070084 16433.0 122.084122 14031.0 123.042938 60964.0 123.054153 20661.0 123.066193 13482.0 123.082657 7566.0 123.091248 58083.0 124.051003 81878.0 124.075157 7186.0 124.086372 9187.0 125.04583 48997.0 125.060158 21470.0 125.070389 6760.0 125.107582 11447.0 128.046753 35323.0 132.055756 12993.0 133.02742 12836.0 133.051178 11984.0 133.062531 7862.0 133.075012 8215.0 134.034851 111145.0 134.046417 64475.0 134.059509 33099.0 134.070526 13906.0 135.031448 30252.0 135.042786 22239.0 135.055344 6904.0 135.067215 41592.0 135.078903 11559.0 136.039169 51943.0 136.050964 41120.0 136.063339 15001.0 136.075256 47750.0 136.08699 45481.0 137.045822 141887.0 137.058228 18487.0 137.071091 9049.0 137.082016 13676.0 138.029846 61344.0 138.066803 40105.0 138.102249 24304.0 139.062576 12897.0 139.075241 81565.0 139.086365 11340.0 140.046127 9110.0 141.01828 39077.0 141.066956 6911.0 142.02565 33454.0 142.061157 8057.0 145.051437 6892.0 146.071625 8318.0 147.030289 31534.0 147.066833 37620.0 148.038589 37963.0 148.050873 61236.0 148.075073 36053.0 148.086945 32714.0 149.0457 513043.0 149.081589 47657.0 149.095047 8563.0 150.054062 221558.0 150.066452 77342.0 150.077698 9793.0 150.08905 9939.0 150.102539 132615.0 151.037918 98951.0 151.061768 57875.0 151.074219 19683.0 151.086334 24667.0 151.097946 19878.0 151.110367 7895.0 152.044159 79295.0 152.058868 105453.0 152.069473 17448.0 152.081207 55586.0 152.093857 8956.0 152.118393 27296.0 153.054291 32776.0 153.077362 14458.0 153.102753 6733.0 154.062119 105913.0 155.033066 6451.0 156.041519 82097.0 158.035446 8702.0 161.046402 14695.0 161.082306 12631.0 162.041199 8669.0 162.054062 20349.0 162.066223 30549.0 162.078964 13543.0 163.061859 37811.0 163.097824 38351.0 164.033173 9136.0 164.056763 16927.0 164.069061 94127.0 164.093979 37787.0 165.040588 111644.0 165.053925 10063.0 165.076813 88399.0 165.113693 37809.0 166.062042 51817.0 166.084412 9406.0 166.097824 34887.0 167.056442 79178.0 167.070541 42524.0 167.092743 12464.0 168.078308 33048.0 169.08522 79943.0 171.065643 9456.0 173.08284 8305.0 174.041245 32302.0 175.061279 408747.0 175.09726 64756.0 176.055817 9288.0 176.106064 12766.0 177.076584 42776.0 177.113297 124202.0 178.035126 17240.0 178.049667 280726.0 178.068985 10927.0 178.109299 10498.0 178.12326 8007.0 179.042191 73515.0 179.057785 37063.0 179.091125 80477.0 179.106247 46414.0 179.129272 239477.0 179.145203 10962.0 180.049881 15066.0 180.065536 288771.0 180.087357 33489.0 180.136993 8098.0 181.0858 737798.0 181.120529 156309.0 182.066681 11277.0 182.104691 9365.0 183.065079 7757.0 185.081085 32331.0 186.066452 7573.0 189.042282 13672.0 190.072952 7717.0 190.108734 11368.0 191.093307 10351.0 192.087662 842609.0 192.12413 67733.0 193.072968 320360.0 193.106323 72114.0 194.080444 544112.0 195.0896 430222.0 195.123856 29953.0 196.095947 693267.0 197.126282 14756.0 202.062485 46466.0 203.092484 155114.0 205.086197 20029.0 205.107956 208192.0 206.066818 9755.0 206.101639 79038.0 207.123627 378113.0 207.560043 31977.0 208.098343 11197.0 208.118683 100941.0 209.104721 140057.0 210.066513 36568.0 210.09964 79556.0 210.134262 125582.0 211.092255 23721.0 211.112106 43470.0 213.110336 541622.0 215.08139 45808.0 216.077408 11195.0 218.10321 25205.0 220.09668 12270.0 220.118866 351508.0 221.102585 102192.0 222.075775 195646.0 222.097855 10363.0 222.134674 127174.0 223.060211 7330.0 223.129837 71274.0 225.076385 33311.0 229.05986 6699.0 229.098846 6416.0 231.076645 25873.0 232.096878 29611.0 233.092911 28345.0 234.098923 8655.0 235.069763 14145.0 235.131256 22024.0 236.11348 55908.0 237.086411 262645.0 237.121933 36304.0 238.061234 37942.0 238.129364 159148.0 242.093384 25078.0 243.075302 24769.0 244.084351 53027.0 245.091202 61668.0 246.089859 9303.0 247.108215 35562.0 249.088013 8606.0 251.058136 8892.0 251.125671 112127.0 252.064682 6586.0 252.158981 14217.0 253.082016 13873.0 255.087814 9783.0 256.072083 9298.0 256.10672 8910.0 257.102081 33841.0 258.087738 62881.0 259.070129 14136.0 260.101166 14012.0 261.413757 7148.0 263.101471 52972.0 264.120972 11072.0 265.073425 9554.0 267.085297 10547.0 268.065826 10262.0 269.072876 34583.0 269.10379 90969.0 270.083527 40444.0 272.104889 46078.0 273.089233 33256.0 273.11264 8343.0 274.091949 25070.0 274.121796 45775.0 275.101624 34949.0 276.098724 7317.0 278.066803 33402.0 279.051849 23859.0 283.083191 40511.0 284.066742 9268.0 284.102478 49963.0 285.0979 575535.0 286.078308 8195.0 287.113007 64166.0 290.113678 14777.0 294.074768 13243.0 295.044678 7892.0 295.080963 12402.0 296.076996 33649.0 297.096436 24858.0 298.082581 9780.0 299.116211 56925.0 300.099213 72372.0 301.093842 159036.0 301.128998 62952.0 303.105804 8111.0 303.187286 6642.0 309.084076 10557.0 311.073639 10157.0 311.105804 8933.0 312.069946 11827.0 312.107727 46404.0 313.081879 8446.0 314.121887 14000.0 315.106567 99564.0 316.115631 310201.0 317.123566 38773.0 318.1185 11629.0 325.089752 70247.0 326.098541 31135.0 327.103119 10362.0 328.103302 442832.0 330.119446 175409.0 331.103516 28863.0 332.134094 14548.0 340.098633 11330.0 342.118958 893450.0 343.127167 166246.0 345.132202 30569.0 346.177521 13330.0 347.183044 60949.0 356.098755 10938.0 360.16745 7429.0 373.124176 400691.0 374.108368 12890.0 375.133118 6410.0 383.183411 29168.0 385.196777 14098.0 388.201202 10450.0 400.174255 8215.0 401.195374 27044.0 403.212097 8178.0 415.20755 1079497.0 446.212524 35362.0 459.196899 37240.0 474.219971 22676570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105768 PEPMASS=472.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{1-(4-amino(1,2,5-oxadiazol-3-yl ))-4-[(diethylamino)methyl](1,2,3-triazol-5-yl)}carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)Cc1nnn(-c2nonc2N)c1C(O)=NN=Cc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H27N9O5/c1-6-28(7-2)11-13-16(29(27-23-13)19-18(21)25-34-26-19)20(30)24-22-10-12-8-14(31-3)17(33-5)15(9-12)32-4/h8-10H,6-7,11H2,1-5H3,(H2,21,25)(H,24,30)/b22-10+ INCHIAUX=PBIWWYZVJCLVJU-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105768 SCANS=3334 56.73457 2975.0 57.008949 5582.0 65.014053 36801.0 65.998352 30041.0 66.009438 106418.0 66.751266 3393.0 67.029732 4236.0 68.767281 3806.0 69.623573 3198.0 73.620178 2925.0 82.004494 4433.0 84.020126 37303.0 90.009392 5623.0 92.025337 45816.0 93.009354 7715.0 94.004562 15793.0 95.024849 19944.0 95.060806 4221.0 99.030663 3639.0 102.023277 3257.0 105.03315 70830.0 106.028442 6822.0 106.04097 4720.0 107.012642 5377.0 107.024773 4180.0 107.036232 4614.0 108.020233 6367.0 118.015556 15793.0 118.668259 3805.0 119.036263 221550.0 120.020416 93922.0 120.043732 5319.0 121.015312 12937.0 121.028183 22068.0 121.051826 22796.0 122.023216 18463.0 123.030571 11110.0 125.009979 13662.0 128.373215 3401.0 133.015442 15699.0 133.051651 4431.0 134.02327 7272.0 134.035492 15037.0 134.059692 4869.0 135.031235 40671.0 136.015045 34049.0 136.026352 61430.0 137.023056 56147.0 137.046844 137409.0 145.015839 12015.0 147.019043 8285.0 147.031128 91070.0 147.067474 21184.0 148.015289 15120.0 148.03891 167238.0 148.062119 12981.0 150.042206 54632.0 150.103378 19838.0 151.025986 12697.0 151.061981 7026.0 153.114014 7566.0 160.025925 22346.0 161.009857 3818.0 162.042786 6483.0 162.07872 16750.0 163.026627 47072.0 163.062271 6360.0 163.098831 17814.0 164.021194 4733.0 164.058273 27447.0 164.082565 6483.0 165.017883 6863.0 165.041931 17175.0 166.072891 20564.0 167.093613 5037.0 175.061783 15451.0 175.099335 11343.0 176.057465 7273.0 177.029282 30059.0 177.115463 41337.0 178.036606 182823.0 178.051132 19232.0 178.096939 24199.0 179.045059 14404.0 180.028824 142217.0 180.089066 5244.0 190.072861 16553.0 190.108917 15330.0 191.069321 62596.0 191.089798 6446.0 192.053528 4863.0 194.069336 20077.0 194.104004 5197.0 203.070892 3888.0 205.083755 3762.0 205.110046 5088.0 206.068573 4158.0 206.105392 32984.0 207.978027 21873.0 208.120148 37360.0 209.092804 4352.0 216.063644 20714.0 218.04274 17830.0 218.102753 23699.0 219.099792 16903.0 219.113815 13884.0 220.107254 33588.0 220.12558 9478.0 221.078674 40691.0 221.115555 126242.0 231.100098 35979.0 233.114868 11652.0 234.099411 4846.0 235.095566 12974.0 236.103058 30241.0 236.126846 231273.0 237.11058 61195.0 240.038376 4152.0 245.101807 11516.0 246.11116 24372.0 248.126358 14557.0 250.118347 21520.0 254.058502 4995.0 262.105652 640593.0 279.132233 53947.0 282.052246 14200.0 298.081787 3857.0 310.058075 17725.0 315.110046 7244.0 324.072998 18567.0 325.081451 7108.0 326.089996 17416.0 328.105957 6816.0 329.124023 3810.0 340.106445 26107.0 341.105042 3491.0 341.158569 15725.0 354.128052 4154.0 357.134338 30121.0 359.146484 12181.0 371.111237 13785.0 382.125336 30120.0 384.141174 55271.0 385.164734 14838.0 389.196106 22199.0 396.144806 4667.0 397.151306 21415.0 400.124481 21785.0 412.174072 120675.0 413.191528 262373.0 414.188934 4478.0 427.171448 6984.0 429.931458 3698.0 444.198761 19028.0 457.183411 5367.0 472.206085 2301732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105769 PEPMASS=518.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{1-(4-amino(1,2,5-oxadiazol-3-yl ))-4-[(diethylamino)methyl](1,2,3-triazol-5-yl)}carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)Cc1nnn(-c2nonc2N)c1C(O)=NN=Cc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H27N9O5/c1-6-28(7-2)11-13-16(29(27-23-13)19-18(21)25-34-26-19)20(30)24-22-10-12-8-14(31-3)17(33-5)15(9-12)32-4/h8-10H,6-7,11H2,1-5H3,(H2,21,25)(H,24,30)/b22-10+ INCHIAUX=PBIWWYZVJCLVJU-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105769 SCANS=3335 55.167759 2623.0 56.179241 2583.0 65.014053 3318.0 66.009407 12897.0 66.75528 3034.0 75.327164 2549.0 84.019829 2899.0 84.782753 2694.0 92.025398 3927.0 105.033386 9854.0 106.761368 2653.0 119.036392 30226.0 120.02076 5204.0 136.015594 3410.0 136.026474 10554.0 137.023438 4272.0 137.047165 15675.0 147.031021 6512.0 147.06723 4324.0 148.016098 2987.0 148.039124 22169.0 177.02948 3007.0 177.115082 4046.0 178.037338 26750.0 180.028824 14277.0 191.06958 5735.0 218.106201 3466.0 221.080475 2948.0 221.115585 12943.0 236.127457 32520.0 246.110855 3373.0 248.130966 2990.0 262.106018 71164.0 277.644562 3048.0 279.132599 5509.0 310.055328 4364.0 340.102234 3794.0 342.221588 2608.0 400.125732 4399.0 412.172913 12230.0 413.192169 26312.0 472.206329 463454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105770 PEPMASS=496.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{1-(4-amino(1,2,5-oxadiazol-3-yl ))-4-[(diethylamino)methyl](1,2,3-triazol-5-yl)}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)Cc1nnn(-c2nonc2N)c1C(O)=NN=Cc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H27N9O5/c1-6-28(7-2)11-13-16(29(27-23-13)19-18(21)25-34-26-19)20(30)24-22-10-12-8-14(31-3)17(33-5)15(9-12)32-4/h8-10H,6-7,11H2,1-5H3,(H2,21,25)(H,24,30)/b22-10+ INCHIAUX=PBIWWYZVJCLVJU-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105770 SCANS=3336 51.94611 2268.0 58.065689 9706.0 58.268909 2844.0 60.54203 2874.0 69.963737 2218.0 75.136658 2520.0 77.026947 2204.0 86.096619 300020.0 101.73262 2595.0 130.014572 2797.0 131.131027 2668.0 171.027344 3141.0 173.029938 5691.0 199.095062 3243.0 209.980316 5392.0 216.062042 3273.0 217.105255 5962.0 218.077957 4029.0 229.105545 25260.0 232.11644 12442.0 235.091614 3735.0 245.074814 29317.0 252.159622 12723.0 297.526886 2752.0 337.087646 3641.0 339.105682 6240.0 341.636658 2926.0 353.083038 4151.0 364.101257 22392.0 365.110504 11081.0 395.104797 4439.0 397.123169 4655.0 410.18219 3545.0 411.112091 5734.0 436.538635 3058.0 437.189972 11412.0 496.202148 937030.0 514.21344 11869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105771 PEPMASS=355.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(pyrrolidinylcarbonyl)phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(=O)N2CCCC2)c1 INCHI=InChI=1S/C20H22N2O4/c1-25-15-11-14(12-16(13-15)26-2)19(23)21-18-8-4-3-7-17(18)20(24)22-9-5-6-10-22/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,21,23) INCHIAUX=SIAITERJSKUIOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105771 SCANS=3337 64.120811 2493.0 67.43396 3267.0 68.796791 2576.0 72.081223 2660296.0 76.8647 2443.0 115.687523 2805.0 118.70858 2598.0 124.732597 2695.0 146.023682 222369.0 155.070251 17135.0 165.054657 170254.0 269.067078 4844.0 284.091705 1473594.0 308.899261 13641.0 331.914764 6359.0 355.164948 13980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105772 PEPMASS=377.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(pyrrolidinylcarbonyl)phenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(=O)N2CCCC2)c1 INCHI=InChI=1S/C20H22N2O4/c1-25-15-11-14(12-16(13-15)26-2)19(23)21-18-8-4-3-7-17(18)20(24)22-9-5-6-10-22/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,21,23) INCHIAUX=SIAITERJSKUIOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105772 SCANS=3338 90.931808 2878.0 104.27346 3760.0 114.996048 3721.0 116.991608 21211.0 148.518417 3129.0 165.054733 97800.0 166.042679 4549.0 166.058075 103207.0 167.060425 23935.0 168.062912 6667.0 178.497787 3964.0 210.0298 5794.0 236.030304 26074.0 237.031952 39799.0 238.024277 229523.0 239.027512 286006.0 253.957611 3575.0 255.640778 2961.0 362.123199 6632.0 377.096588 1596732.0 377.146912 6605594.0 418.172058 14238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105773 PEPMASS=303.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[3-(methoxycarbonyl)-1,2,3,4-tetrahydrobeta-carbolin-2-yl]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1Cc2[nH]c3ccccc3c2CC1C(=O)OC INCHI=InChI=1S/C16H18N2O4/c1-21-15(19)9-18-8-13-11(7-14(18)16(20)22-2)10-5-3-4-6-12(10)17-13/h3-6,14,17H,7-9H2,1-2H3 INCHIAUX=SMEJGHYJWUJMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105773 SCANS=3339 54.96418 2571.0 72.044678 26733.0 82.400574 3712.0 84.959961 4727.0 96.987267 3034.0 100.039284 923762.0 128.034103 16163.0 132.065399 154388.0 136.844162 2940.0 144.080688 4135494.0 157.294434 3204.0 159.064636 12736.0 160.060287 1699028.0 162.127914 6779.0 172.060776 5312.0 183.091415 17446.0 184.075333 15321.0 185.403824 3900.0 197.8535 3551.0 202.086243 5483.0 211.835739 2832.0 214.086655 3880.0 216.101425 63410.0 217.096573 4193.0 238.871429 4180.0 243.112427 84121.0 256.881927 12933.0 275.086761 2904.0 275.12442 3490.0 289.117676 25228.0 303.133179 683185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105774 PEPMASS=325.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[3-(methoxycarbonyl)-1,2,3,4-tetrahydrobeta-carbolin-2-yl]acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1Cc2[nH]c3ccccc3c2CC1C(=O)OC INCHI=InChI=1S/C16H18N2O4/c1-21-15(19)9-18-8-13-11(7-14(18)16(20)22-2)10-5-3-4-6-12(10)17-13/h3-6,14,17H,7-9H2,1-2H3 INCHIAUX=SMEJGHYJWUJMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105774 SCANS=3340 104.283997 3410.0 136.209747 2728.0 144.526917 2976.0 182.042206 524957.0 265.094238 3838.0 268.276947 3328.0 325.115387 4136432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105775 PEPMASS=291.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-4-[(2-chlorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccccc1Cl INCHI=InChI=1S/C16H15ClO3/c1-11(18)12-7-8-15(16(9-12)19-2)20-10-13-5-3-4-6-14(13)17/h3-9H,10H2,1-2H3 INCHIAUX=IOTLFABRKBQFBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105775 SCANS=3341 51.499249 2573.0 66.745567 2706.0 89.038712 11197.0 98.99913 4962.0 104.287727 3217.0 123.044197 5691.0 125.015251 4167672.0 125.378853 3299.0 137.059967 34158.0 155.025314 12596.0 163.305344 3001.0 165.054245 10997.0 166.041641 39384.0 167.086533 2993.0 189.046021 13247.0 203.063171 2797.0 213.046509 4894.0 217.041336 16419.0 231.056946 39046.0 249.067368 148477.0 259.051697 169164.0 263.083496 29448.0 291.077881 1314706.0 291.190369 26021.0 301.696808 2816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105776 PEPMASS=348.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-amino-2-(6-hydroxy-3-oxoxanthen-9-yl)benzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 INCHI=InChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25) INCHIAUX=UTUYQGGHTUQHQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105776 SCANS=3342 82.396156 4280.0 97.056732 3196.0 104.280128 5048.0 120.044128 6723.0 169.379227 3598.0 198.802933 3845.0 276.100342 3546.0 286.086731 29760.0 287.069977 6645.0 302.078705 46336.0 304.095428 103350.0 320.091705 32943.0 330.0737 7428.0 331.084747 14121.0 332.066315 5994.0 347.078156 5144.0 348.085999 15509166.0 349.764465 5328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105777 PEPMASS=346.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-amino-2-(6-hydroxy-3-oxoxanthen-9-yl)benzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 INCHI=InChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25) INCHIAUX=UTUYQGGHTUQHQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105777 SCANS=3343 60.542999 3467.0 66.751007 2541.0 92.385887 3250.0 118.582161 2546.0 118.665993 3922.0 130.081772 2586.0 157.987991 3239.0 221.593018 2620.0 246.764954 3108.0 258.092438 73053.0 260.071625 177502.0 274.086792 45182.0 274.359741 3067.0 284.071381 14044.0 286.063751 24779.0 297.811493 2675.0 300.066589 580165.0 301.074341 510736.0 302.082184 977219.0 333.064453 4538.0 346.072144 2199653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105778 PEPMASS=312.159 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrandrine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105778 SCANS=3344 57.05772 4770.0 58.065659 34268.0 71.43409 4082.0 79.054459 19317.0 79.764191 5314.0 81.069893 33559.0 81.074692 4568.0 85.149277 4613.0 91.054398 61672.0 92.062286 10729.0 94.041588 4009.0 95.049553 11846.0 102.810837 4568.0 103.0541 11266.0 104.280113 5759.0 105.06971 27925.0 107.049057 185932.0 108.057243 70846.0 109.064796 146066.0 115.054283 5545.0 117.06945 9402.0 119.04847 5581.0 119.085953 6702.0 121.064613 122910.0 121.074471 6921.0 122.07254 996449.0 123.044022 27487.0 123.075592 51217.0 129.06955 6205.0 131.049179 40383.0 133.064743 38019.0 134.072357 32118.0 135.079987 41037.0 137.059555 245681.0 137.07135 9137.0 144.056213 6760.0 146.072479 26723.0 147.068481 5884.0 147.080215 43449.0 149.059982 25675.0 149.083694 11189.0 151.075668 51914.0 158.072678 133518.0 159.079956 34243.0 160.075638 21881.0 160.088394 8325.0 161.059341 41992.0 161.082901 17550.0 162.067444 7868.0 162.091125 21748.0 163.075485 47508.0 163.09993 5938.0 165.09082 19729.0 167.070374 8832.0 167.085007 8104.0 173.059113 51308.0 174.067139 25850.0 174.090927 110871.0 175.077927 37373.0 175.098984 56038.0 176.083328 38600.0 176.107269 54146.0 177.055023 9201.0 177.07814 31465.0 177.092682 8535.0 178.085205 38137.0 183.588623 6052.0 187.099548 9172.0 188.083084 419855.0 189.091217 50975.0 189.115051 10724.0 189.588516 50267.0 190.085281 114386.0 191.069626 8328.0 191.093262 44417.0 192.06781 8022.0 192.101959 126577.0 193.109131 6924.0 194.077957 4377.0 195.080032 30897.0 197.094727 26685.0 198.1017 802492.0 198.60257 95164.0 199.074402 4763.0 199.108734 8676.0 200.084442 35905.0 200.586716 18886.0 203.06987 6091.0 203.09079 5428.0 204.101608 83186.0 205.109131 65757.0 205.611435 8242.0 206.080978 94406.0 206.117508 26563.0 207.087753 22607.0 208.089386 9808.0 208.596573 9949.0 209.09697 11179.0 211.075577 24212.0 212.581848 7425.0 213.090714 119355.0 214.097305 29546.0 218.117493 7132.0 219.080444 7595.0 219.123596 7760.0 220.097595 43276.0 220.59642 7012.0 221.098938 28219.0 222.108261 40395.0 222.61113 9883.0 223.076111 16264.0 223.111542 17734.0 224.082703 30896.0 225.091019 30310.0 226.099243 20201.0 227.106735 136504.0 227.603638 9643.0 228.109467 45311.0 233.095657 7999.0 234.104752 8887.0 235.076584 6753.0 235.112549 7990.0 235.60173 51063.0 236.104797 24545.0 237.090057 36944.0 237.122925 4577.0 238.097885 52091.0 239.10675 84478.0 240.114273 39060.0 241.122421 46456.0 243.112411 22882.0 249.089737 27473.0 250.100327 44969.0 251.10463 62055.0 252.116135 32688.0 253.086197 31033.0 253.120987 23933.0 254.091248 7294.0 255.100494 25321.0 259.609039 5942.0 261.09024 8715.0 262.100067 6221.0 263.106354 20562.0 264.111328 6596.0 265.121704 24468.0 267.101929 25673.0 268.108673 8752.0 268.135284 8776.0 269.116638 18133.0 272.112396 7799.0 273.608368 35635.0 275.114288 24953.0 275.619781 6253.0 277.085724 10055.0 278.093842 8030.0 279.099915 70068.0 280.107147 24224.0 281.118286 116232.0 281.618469 27081.0 282.123779 33665.0 283.097565 17731.0 283.133057 19548.0 284.137665 10366.0 285.111694 18335.0 287.635773 5797.0 288.926208 11414.0 289.126129 149969.0 289.624847 33575.0 290.638824 87541.0 291.105225 6518.0 291.138977 6698.0 292.110535 7187.0 294.124115 235307.0 295.095154 27322.0 295.130157 36337.0 296.104431 7568.0 296.142303 47245.0 296.637756 993763.0 297.139648 232794.0 297.645142 157799.0 298.148254 44434.0 299.128235 22366.0 304.146088 22973.0 304.646149 121577.0 305.148895 29668.0 309.11026 22227.0 310.117676 35756.0 310.739685 9998.0 311.121613 9260.0 311.656403 20643.0 312.158844 26599482.0 312.660248 5905918.0 313.587494 13404.0 320.127533 22612.0 323.127716 20600.0 328.152832 25957.0 332.670807 24945.0 340.153534 49217.0 343.128143 7534.0 350.13681 6717.0 354.168976 11286.0 355.13385 7391.0 355.174713 47466.0 357.146851 30793.0 358.153625 8781.0 359.164642 20891.0 361.143188 7809.0 366.169922 138752.0 367.172729 11246.0 371.166382 8426.0 372.174896 6298.0 373.142212 26979.0 378.17215 36006.0 381.180878 157316.0 382.186218 9547.0 383.195465 50405.0 385.140106 5196.0 387.158997 10802.0 389.180115 10729.0 395.194733 30799.0 396.202942 17256.0 399.162354 37175.0 400.166962 5939.0 400.193542 5310.0 402.146271 5618.0 404.183746 24854.0 405.194214 7913.0 410.17511 26137.0 411.156952 20463.0 412.155151 24738.0 415.155182 7383.0 426.181976 10133.0 440.183807 7347.0 442.203491 8713.0 443.175446 8405.0 456.217621 104194.0 457.21817 11355.0 458.193726 95748.0 459.199829 21843.0 470.198303 7094.0 471.20694 11022.0 472.211975 20500.0 475.195282 22780.0 476.206329 6666.0 477.205536 6767.0 487.216248 5883.0 501.236908 207340.0 502.242401 49369.0 503.186157 8510.0 505.199677 9009.0 506.218597 8541.0 518.207642 28425.0 519.18396 21669.0 534.212646 75791.0 535.219666 8534.0 537.228638 18890.0 548.238525 26227.0 549.226929 93240.0 550.222839 38286.0 551.240906 8223.0 564.237366 21918.0 565.24292 25315.0 580.268188 1164836.0 581.170288 10758.0 581.272583 243379.0 623.30835 7205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105779 PEPMASS=312.159 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrandrine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105779 SCANS=3345 54.920681 4060.0 58.06538 23735.0 58.168892 3592.0 58.73238 4627.0 65.039017 5131.0 73.939346 4350.0 79.054321 6321.0 79.681923 4789.0 81.06971 6343.0 91.054337 43361.0 92.061684 18254.0 95.048912 18536.0 103.053848 7153.0 105.069847 8872.0 107.049004 133049.0 108.056953 47899.0 109.064629 87133.0 115.053932 5479.0 117.069138 8526.0 119.049316 5432.0 121.064781 79758.0 122.072502 675714.0 123.043839 9386.0 123.075401 19356.0 129.069061 5198.0 131.048782 32472.0 133.064529 23624.0 134.071945 21898.0 135.04393 6371.0 135.080215 29845.0 137.048706 6153.0 137.059647 145821.0 138.0625 4867.0 144.056519 6412.0 146.073669 11725.0 147.080093 24827.0 149.059677 16791.0 149.083588 6688.0 151.0755 36977.0 158.072891 76115.0 159.079727 22599.0 160.074951 15616.0 160.087784 7065.0 161.059494 28209.0 161.082336 7215.0 162.067459 7172.0 162.090393 5957.0 163.075089 37883.0 165.090973 10092.0 167.06955 4780.0 167.084854 6146.0 173.059662 30566.0 174.067642 16375.0 174.090881 104893.0 175.078156 36964.0 175.096771 33079.0 175.578079 5002.0 176.083435 30436.0 176.106247 26845.0 177.054428 6525.0 177.077408 19413.0 178.085693 28311.0 188.083145 305810.0 188.103409 15406.0 189.091248 33575.0 189.115051 7985.0 189.588058 39840.0 190.08548 97042.0 191.068817 5763.0 191.093048 35115.0 192.102158 74174.0 193.104431 5363.0 193.578735 5303.0 194.660934 4003.0 195.080063 23102.0 197.094116 7410.0 198.101685 533799.0 198.602951 67990.0 199.110123 5897.0 200.08223 19674.0 200.586304 9604.0 203.072433 4703.0 204.101273 58938.0 205.109009 61368.0 205.609909 6616.0 206.081131 66078.0 206.116852 18505.0 207.087479 18750.0 208.089386 5387.0 208.595398 9343.0 209.09581 5493.0 211.075516 23263.0 213.090912 74667.0 214.09697 17264.0 218.117432 4278.0 219.080734 5017.0 220.095093 24486.0 221.098679 9754.0 222.107117 24695.0 222.610291 6401.0 223.074829 9256.0 223.111298 10341.0 224.082962 18638.0 225.090652 21896.0 226.099136 9257.0 227.106415 99716.0 228.107712 28502.0 228.611649 7593.0 233.09465 6188.0 234.103806 7613.0 235.60228 28831.0 236.103989 7119.0 237.090378 21175.0 238.097382 39612.0 239.107224 54085.0 240.113266 23720.0 241.123322 31984.0 243.114212 10082.0 249.089157 15323.0 250.098007 24273.0 251.104523 45854.0 252.115204 8285.0 253.086029 8836.0 253.120651 23539.0 255.101593 9825.0 261.089111 6182.0 263.106445 8328.0 265.121735 17666.0 266.090881 9425.0 267.099274 9694.0 267.605652 6041.0 268.109039 7173.0 269.116577 9228.0 273.613953 8670.0 275.112549 17730.0 277.083832 8024.0 279.100067 47251.0 280.106964 9163.0 280.625427 8666.0 281.118011 54488.0 281.618652 21106.0 282.122772 37357.0 283.130066 7962.0 285.110413 7259.0 288.926239 27793.0 289.126251 84444.0 289.627502 20111.0 290.637634 67037.0 291.139648 5579.0 294.124084 146963.0 295.095154 22065.0 295.129761 10014.0 296.140167 49248.0 296.637787 751364.0 297.139954 140351.0 297.64502 139550.0 298.148438 38659.0 299.125427 7548.0 304.143036 9900.0 304.645844 71658.0 305.148956 22444.0 310.118835 23454.0 310.733978 18581.0 311.123077 13831.0 311.652924 5163.0 312.158875 19097500.0 312.660278 4035445.0 313.595612 9258.0 320.12793 9020.0 323.127625 20961.0 328.152313 8876.0 332.671875 22531.0 340.153809 33529.0 345.149017 5593.0 350.138123 6498.0 354.16684 9013.0 355.177155 25934.0 357.14563 20299.0 358.154663 9330.0 359.166473 6725.0 361.143188 6601.0 366.169067 96120.0 367.172302 7500.0 371.167358 5465.0 372.176941 5518.0 373.142914 16906.0 378.172821 30149.0 380.180389 7813.0 381.181152 86996.0 382.187439 8847.0 383.196045 18661.0 387.156891 6342.0 388.166779 7094.0 389.177948 6093.0 395.195984 26109.0 396.204926 10147.0 399.16098 29786.0 402.145111 4437.0 404.183655 18166.0 405.194061 6764.0 410.174957 17254.0 412.154663 17888.0 426.180054 8873.0 442.205475 5118.0 443.177673 6809.0 444.169617 5224.0 456.216583 94377.0 457.213928 4993.0 458.192291 60213.0 459.054047 5183.0 459.197357 9071.0 470.194611 9171.0 472.219177 5381.0 475.195068 18221.0 501.236725 145850.0 502.240662 28853.0 503.18515 17676.0 508.244659 6266.0 517.204346 6134.0 518.208008 27599.0 519.18689 5906.0 521.234314 5893.0 534.217407 51537.0 535.215332 8231.0 537.23114 17852.0 548.245117 15639.0 549.229431 67724.0 550.224548 29537.0 564.235413 19726.0 565.244263 16531.0 580.268616 921534.0 581.272339 173764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105780 PEPMASS=623.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrandrine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105780 SCANS=3346 51.34993 3749.0 58.065479 38444.0 60.673119 3661.0 68.013573 3917.0 79.356781 3734.0 92.364288 5053.0 103.054703 4452.0 105.068871 4743.0 107.048683 9630.0 121.064659 20783.0 135.079742 19920.0 137.059525 29761.0 143.048782 10289.0 144.080093 6946.0 145.064362 8020.0 146.096313 85356.0 147.079498 5801.0 148.07489 9244.0 149.058411 6563.0 149.09549 5148.0 151.074936 31181.0 159.080612 16516.0 160.051788 4374.0 160.074783 9902.0 161.059708 5911.0 162.091187 102970.0 163.074722 17594.0 165.089874 9744.0 167.070114 5156.0 173.059891 5682.0 174.091171 467631.0 175.075027 28804.0 175.098846 46393.0 176.070328 21677.0 176.106812 192593.0 177.077576 16668.0 178.086517 8751.0 187.099197 8753.0 188.106155 26903.0 189.075714 7405.0 189.092575 9335.0 189.113159 15803.0 190.085953 113369.0 190.12056 4385.0 191.093735 227480.0 192.101593 153508.0 193.108551 9031.0 195.080322 9028.0 203.092865 5586.0 204.10202 59844.0 205.109726 6584.0 206.081696 5578.0 206.116699 27630.0 213.090729 41284.0 218.115936 16227.0 219.124802 6809.0 220.095535 8039.0 221.0952 6407.0 222.108231 7099.0 223.075455 6475.0 225.089508 6360.0 227.105728 63453.0 234.107224 6319.0 235.073013 8208.0 236.12027 5334.0 237.090637 18569.0 238.099304 9048.0 239.104996 35463.0 241.084686 4084.0 241.121445 25753.0 249.089737 9848.0 250.0979 7831.0 251.105408 24304.0 252.1129 18057.0 253.086838 7922.0 253.121277 18518.0 255.10228 5563.0 264.113922 6490.0 265.087646 6412.0 265.120026 7136.0 267.100403 18186.0 268.134918 8957.0 269.11673 5411.0 279.10022 9853.0 280.107483 5829.0 281.11438 17846.0 283.131592 8396.0 284.501007 4216.0 294.123871 43861.0 295.09549 6359.0 296.138489 9068.0 297.112915 4825.0 310.118134 21563.0 320.126373 5614.0 326.135712 4536.0 334.142303 24378.0 335.153381 6523.0 338.13797 21190.0 340.152191 16719.0 350.137177 34238.0 352.154236 9143.0 353.182159 6889.0 354.169617 9568.0 357.148224 17097.0 358.15863 5510.0 359.16449 6280.0 363.169281 34086.0 364.151154 4617.0 365.185272 27204.0 366.164825 25661.0 369.150269 6005.0 371.164795 7308.0 373.141052 6387.0 381.180145 1293157.0 383.195984 9678.0 385.14151 5147.0 387.156677 7723.0 395.199219 7000.0 396.207703 6244.0 399.157867 22342.0 400.191193 40809.0 401.175018 9574.0 430.202179 5576.0 442.202393 5846.0 454.203247 5117.0 464.267731 5375.0 485.242828 5771.0 486.221771 6169.0 502.184998 4399.0 518.203003 6568.0 532.211487 6179.0 534.218201 9155.0 536.229919 6186.0 537.234192 5582.0 546.228271 42519.0 548.242371 29613.0 549.226685 29140.0 550.223267 18434.0 560.240295 71009.0 561.233582 27435.0 562.214539 31266.0 564.237427 20019.0 565.245972 5341.0 566.253418 7499.0 576.234375 52867.0 577.262634 30852.0 578.249512 17606.0 580.270264 147423.0 591.288574 39024.0 592.268738 137852.0 593.266174 18779.0 594.282654 9841.0 607.276855 40465.0 608.288025 21620.0 621.302185 5626.0 623.310547 11552536.0 627.325684 7437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105781 PEPMASS=623.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrandrine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105781 SCANS=3347 58.065571 45260.0 83.32164 4064.0 91.054092 6274.0 107.048843 7462.0 114.646179 4854.0 117.070068 4564.0 121.064629 24838.0 131.048447 7198.0 132.300385 4177.0 133.087402 6458.0 135.080124 21670.0 136.182098 4433.0 137.05957 43555.0 143.048645 27368.0 144.080536 9626.0 145.064743 6489.0 146.096191 77186.0 147.080307 8305.0 148.075027 8821.0 148.426102 5063.0 149.059784 5276.0 151.0755 41091.0 159.079987 21951.0 159.101776 4305.0 160.07576 15297.0 161.059753 5297.0 161.08284 5429.0 162.091003 112709.0 163.075409 6066.0 165.091232 9039.0 172.074677 5240.0 174.091248 492049.0 175.075089 29138.0 175.099258 48189.0 176.070145 10363.0 176.106827 203962.0 177.07753 17976.0 177.092163 5964.0 178.085831 17032.0 181.084869 4525.0 188.10611 31513.0 189.091553 16863.0 189.113708 5897.0 190.085876 118231.0 190.120697 6445.0 191.072983 7954.0 191.093857 235875.0 192.101791 150389.0 193.108124 4646.0 195.078888 5903.0 203.069321 5427.0 203.092255 4632.0 204.10199 60587.0 205.109116 17179.0 206.081726 6300.0 206.11763 32735.0 207.080322 5773.0 209.095184 6182.0 213.090973 36088.0 218.117172 19255.0 219.12413 5002.0 220.094696 6361.0 222.109558 7224.0 223.073807 5006.0 223.111511 5832.0 225.089508 5631.0 227.106003 64761.0 233.097351 5013.0 235.075562 16986.0 236.082153 7036.0 236.119217 5305.0 237.090744 9922.0 238.097733 9403.0 239.10553 43607.0 240.113159 7416.0 241.121399 26049.0 249.089828 9420.0 250.099991 13599.0 251.106537 19454.0 252.113708 28319.0 253.085068 7025.0 253.122452 18637.0 255.10321 5873.0 263.104065 7285.0 265.086426 9908.0 265.119995 8801.0 267.103119 10356.0 268.13559 6121.0 268.782684 5200.0 269.116913 6027.0 278.12323 6329.0 279.101593 9115.0 281.115845 20848.0 282.123077 7735.0 283.129852 7745.0 284.101685 6060.0 284.140076 5694.0 285.111816 5077.0 294.12381 42483.0 295.095093 9606.0 296.139465 6497.0 297.110779 8492.0 308.135193 5496.0 310.118958 26750.0 311.128204 6705.0 322.143524 14978.0 323.126617 5593.0 324.159149 8404.0 334.143066 20074.0 335.15094 5262.0 338.137878 21624.0 340.152313 19131.0 348.159302 6756.0 350.136292 29447.0 352.154388 17517.0 354.169403 9588.0 357.147461 8911.0 358.157166 8865.0 359.164856 5767.0 363.168884 39978.0 364.178284 10115.0 365.190125 30069.0 366.165222 23518.0 369.152374 6163.0 371.164948 7748.0 373.140808 5759.0 375.162262 5251.0 379.166473 9306.0 381.180206 1324197.0 383.196472 10720.0 386.182098 5313.0 387.156769 17955.0 389.172577 8253.0 395.195984 23428.0 396.204315 32654.0 399.160828 20409.0 400.190674 43661.0 401.175079 21370.0 430.202179 7135.0 485.242401 8857.0 486.225922 8109.0 516.213074 6229.0 517.197754 6889.0 518.20166 6184.0 519.19635 7626.0 528.223633 6522.0 530.209351 5932.0 531.190918 4963.0 533.207764 6508.0 534.218811 19155.0 536.234924 4766.0 546.232666 43379.0 548.239319 21491.0 549.22699 25119.0 550.22583 17935.0 560.241333 62173.0 561.232361 17467.0 562.218201 33844.0 563.241394 5165.0 564.237183 26809.0 566.253601 5958.0 576.238098 49343.0 577.259521 34871.0 578.249817 17758.0 580.269714 150768.0 581.849243 5492.0 591.284973 44528.0 592.269348 150694.0 593.267456 20788.0 594.285339 22474.0 607.277039 47954.0 608.287048 24249.0 621.297546 7267.0 623.310791 12454312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105782 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Methoxyflavanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)OC(c1ccccc1)CC2=O INCHI=InChI=1S/C16H14O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3 INCHIAUX=VYESEQLQFXUROZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105782 SCANS=3348 61.723042 2331.0 79.651627 2835.0 79.681381 2824.0 91.05468 5355.0 103.054352 70905.0 104.780327 2908.0 105.033501 13320.0 106.320587 2739.0 107.04924 16923.0 121.064507 5817.0 125.059433 4734.0 131.049301 558887.0 131.602066 2880.0 136.198456 3400.0 140.865555 2792.0 149.05986 32761.0 149.428284 2707.0 151.039093 673554.0 169.049393 50800.0 177.054825 82361.0 178.077835 13655.0 185.376968 3066.0 194.072647 14896.0 196.73967 2500.0 205.065109 17181.0 209.096344 254256.0 211.959259 3350.0 213.091354 6730.0 222.067703 4229.0 223.07547 4952.0 227.106873 27823.0 237.09108 96206.0 240.078079 99557.0 241.519791 2870.0 255.101654 3503701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105783 PEPMASS=428.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclohexyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-2-30-20-8-9-22-21(15-20)18(14-24(29)31-22)16-26-10-12-27(13-11-26)17-23(28)25-19-6-4-3-5-7-19/h8-9,14-15,19H,2-7,10-13,16-17H2,1H3,(H,25,28) INCHIAUX=LYWPEGJTHVKGJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105783 SCANS=3349 50.692181 3823.0 56.049961 145970.0 58.065601 147583.0 68.049927 5091.0 69.04525 4426.0 70.065483 902565.0 72.0811 349252.0 73.952744 4940.0 82.028816 6551.0 82.052849 57762.0 82.065308 9803.0 83.060417 5401.0 84.08107 7222.0 85.075943 31663.0 91.232468 4482.0 92.369583 4663.0 96.068329 11151.0 97.076057 6162613.0 98.083817 494977.0 99.091713 65364.0 101.070747 10575.0 104.27993 5604.0 111.091667 59798.0 112.111938 9668.0 130.298386 4659.0 157.133911 5241.0 164.107208 6897.0 175.075073 43322.0 183.150223 32225.0 203.069748 41301.0 216.101959 48654.0 217.086945 7307.0 223.167114 7136.0 229.083298 5176.0 230.081863 6159.0 230.116562 7318.0 244.096741 133465.0 246.111328 47147.0 256.09668 29714.0 258.112091 159835.0 270.110901 18718.0 272.121063 6111.0 273.161621 19167.0 286.130371 32036.0 287.14035 6728.0 288.147614 8384.0 299.138214 6366.0 301.154114 5670751.0 309.198425 5920.0 346.175385 37517.0 425.970612 6548.0 428.253632 18998848.0 430.556702 14962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105784 PEPMASS=450.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclohexyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-2-30-20-8-9-22-21(15-20)18(14-24(29)31-22)16-26-10-12-27(13-11-26)17-23(28)25-19-6-4-3-5-7-19/h8-9,14-15,19H,2-7,10-13,16-17H2,1H3,(H,25,28) INCHIAUX=LYWPEGJTHVKGJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105784 SCANS=3350 67.539543 2914.0 68.007446 3130.0 73.951523 3181.0 78.920914 3350.0 85.929512 2770.0 89.331253 2889.0 209.57579 6956.0 246.157303 60550.0 377.209869 3994.0 421.201447 4813.0 450.235748 8197931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105785 PEPMASS=472.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-cyclohexyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-2-30-20-8-9-22-21(15-20)18(14-24(29)31-22)16-26-10-12-27(13-11-26)17-23(28)25-19-6-4-3-5-7-19/h8-9,14-15,19H,2-7,10-13,16-17H2,1H3,(H,25,28) INCHIAUX=LYWPEGJTHVKGJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105785 SCANS=3351 60.9426 2432.0 66.751709 2288.0 71.417923 2298.0 73.965378 2701.0 77.256142 2210.0 92.391113 2361.0 103.693748 2397.0 145.086548 2757.0 166.427307 2602.0 208.253906 4969.0 208.274414 7434.0 303.22818 3599.0 426.238678 9977.0 472.245209 4516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105786 PEPMASS=462.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-cyclohexyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-2-30-20-8-9-22-21(15-20)18(14-24(29)31-22)16-26-10-12-27(13-11-26)17-23(28)25-19-6-4-3-5-7-19/h8-9,14-15,19H,2-7,10-13,16-17H2,1H3,(H,25,28) INCHIAUX=LYWPEGJTHVKGJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105786 SCANS=3352 63.741692 2077.0 74.259819 2537.0 76.464561 2243.0 118.679977 2769.0 126.671951 2469.0 462.219666 4589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105787 PEPMASS=434.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperaziny l}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CN1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 INCHI=InChI=1S/C26H31N3O3/c1-4-20-7-5-6-19(3)26(20)27-24(30)17-29-12-10-28(11-13-29)16-21-15-25(31)32-23-14-18(2)8-9-22(21)23/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,30) INCHIAUX=VVXOOWXYJLWPTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105787 SCANS=3353 56.049992 100366.0 58.065639 76486.0 58.445992 3374.0 65.663353 3387.0 70.065529 546335.0 72.081131 91203.0 82.05265 37033.0 82.065063 4881.0 84.080879 6505.0 85.076202 24240.0 96.06855 6575.0 97.076134 3281062.0 98.083839 47563.0 99.091766 31568.0 111.0914 33163.0 118.659576 3622.0 145.064957 19422.0 148.112 6065.0 153.171722 3848.0 156.826874 4244.0 173.059341 12537.0 176.042343 3567.0 186.09111 29276.0 187.074875 15054.0 200.106308 4954.0 214.08606 80095.0 216.102112 18346.0 225.55423 3442.0 226.086502 18525.0 228.101608 86186.0 240.101242 16208.0 256.120178 25268.0 259.167358 5565.0 269.129639 4812.0 271.14386 2973002.0 431.850311 4548.0 431.913544 10866.0 434.243378 8020502.0 436.593018 11283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105788 PEPMASS=456.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperaziny l}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CN1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 INCHI=InChI=1S/C26H31N3O3/c1-4-20-7-5-6-19(3)26(20)27-24(30)17-29-12-10-28(11-13-29)16-21-15-25(31)32-23-14-18(2)8-9-22(21)23/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,30) INCHIAUX=VVXOOWXYJLWPTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105788 SCANS=3354 67.551727 3087.0 73.957268 3099.0 92.381653 3223.0 97.076668 3865.0 118.659241 4061.0 135.709045 2822.0 282.157684 20854.0 288.149384 3089.0 320.962769 3324.0 453.718964 3403.0 456.225494 3945356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105789 PEPMASS=468.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperaziny l}acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CN1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 INCHI=InChI=1S/C26H31N3O3/c1-4-20-7-5-6-19(3)26(20)27-24(30)17-29-12-10-28(11-13-29)16-21-15-25(31)32-23-14-18(2)8-9-22(21)23/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,30) INCHIAUX=VVXOOWXYJLWPTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105789 SCANS=3355 54.065861 2304.0 60.548359 2207.0 66.705132 2546.0 81.187103 2563.0 92.390549 4502.0 118.66774 2375.0 136.431519 2494.0 190.101334 2924.0 210.757965 2797.0 254.120163 2854.0 276.206512 2676.0 323.586426 2421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105790 PEPMASS=417.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105790 SCANS=3356 55.015369 25504.0 55.018311 616323.0 65.038986 18714.0 69.03376 24318.0 73.954147 15247.0 79.873413 14279.0 82.416222 19866.0 91.054253 124008.0 95.049294 20408.0 107.049011 798880.0 107.057312 25721.0 115.0541 203470.0 117.069778 77873.0 118.659081 13158.0 119.048988 96370.0 121.02832 8130420.0 123.044296 27223.0 131.04924 308652.0 133.064545 79868.0 135.044388 21298.0 143.0495 20355.0 144.057037 59165.0 145.064636 581716.0 145.077713 20225.0 147.043625 117370.0 147.080704 186691.0 149.059814 79006.0 152.062347 30745.0 153.069809 90194.0 159.044022 63188.0 160.051102 30899.0 161.059586 99288.0 165.069901 194209.0 166.077652 494345.0 167.08522 493850.0 169.064926 20394.0 173.059174 313817.0 174.067825 88277.0 176.060638 18337.0 178.077484 86142.0 179.085617 200310.0 181.064194 393078.0 181.100998 727311.0 182.072159 69465.0 183.079498 115301.0 189.071365 55603.0 190.076889 182315.0 191.085342 1203508.0 193.066986 15806.0 193.101654 138744.0 194.072418 1488571.0 195.080109 1198862.0 196.088181 178420.0 197.059265 73098.0 197.0961 66281.0 199.074707 14720.0 202.075424 21345.0 205.065964 28890.0 206.071808 79473.0 207.080017 813749.0 208.08847 212782.0 209.09584 3314630.0 210.066483 73105.0 211.07547 319562.0 211.111404 282581.0 212.082062 25045.0 213.091476 192493.0 218.072098 74628.0 219.080109 1433454.0 220.08815 75404.0 221.096115 285444.0 222.067078 235420.0 223.075592 93537.0 224.083298 539186.0 225.0905 171588.0 234.067261 150871.0 235.075623 230896.0 236.082932 242034.0 237.090576 7683620.0 238.098694 159372.0 239.106277 1620310.0 249.090393 1398056.0 252.077744 481272.0 255.102097 283815.0 265.09726 496836.0 265.972443 89555.0 267.101044 69140000.0 268.238861 78256.0 269.080292 196527.0 297.105225 80149.0 417.125854 26874762.0 419.340759 24145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105791 PEPMASS=415.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105791 SCANS=3357 56.306721 4306.0 57.97496 49019.0 60.674549 3735.0 62.580639 3783.0 64.827682 4582.0 65.397034 3943.0 68.311867 4168.0 73.928223 4078.0 81.928391 4114.0 82.320953 4340.0 85.546532 4097.0 92.393509 6329.0 93.034554 144832.0 99.655861 7478.0 117.034264 11096.0 117.045921 28643.0 118.676247 4732.0 125.00618 5887.0 128.951614 4366.0 145.029724 97805.0 148.010223 3885247.0 149.01796 3280683.0 163.0336 174009.0 209.690491 7430.0 229.078583 25945.0 237.04953 23974.0 237.092484 174383.0 251.072052 140437.0 257.072327 149362.0 260.041016 7625.0 261.049408 38538.0 262.057251 19641.0 263.064453 36445.0 265.086945 223179.0 266.094269 9706.0 269.95752 4997.0 278.91629 5936.0 282.035248 8684.0 289.043915 65692.0 290.051483 9098.0 297.058685 46044.0 307.088074 17375.0 309.103333 151935.0 313.083221 9779.0 320.097961 18363.0 321.065277 10006.0 321.103424 162631.0 322.110382 67811.0 323.119598 21439.0 333.105438 7528.0 340.065643 7436.0 341.075653 115880.0 348.092377 7459.0 349.098206 236326.0 350.106354 3803557.0 351.114868 62840.0 353.077423 7719.0 354.083252 30266.0 355.090698 273000.0 365.074554 19764.0 367.108246 18215.0 382.078796 131575.0 383.086304 10596122.0 400.091217 7964.0 415.112488 12520732.0 427.069397 34604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105792 PEPMASS=439.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105792 SCANS=3358 55.01844 22175.0 60.53857 3348.0 81.688187 3599.0 104.287132 3979.0 107.049011 21352.0 121.028351 67208.0 131.542862 3299.0 145.064758 16230.0 172.005905 31003.0 173.059311 15020.0 179.083649 3289.0 181.10083 3652.0 191.085785 3526.0 194.072784 6360.0 195.080185 6651.0 202.873825 3214.0 207.08078 25312.0 209.096268 17204.0 211.074753 4354.0 211.111023 6740.0 219.080841 6589.0 220.626511 3873.0 224.083267 12579.0 225.091599 5540.0 234.067596 4492.0 237.090698 76542.0 238.099258 3895.0 239.107117 48347.0 249.090897 47152.0 267.100983 181639.0 289.087097 4342.0 321.055573 7037.0 373.037598 6028.0 436.74231 3801.0 439.108093 5827003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105793 PEPMASS=417.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105793 SCANS=3359 52.690109 2438.0 55.01828 11248.0 59.064339 2279.0 64.662956 3080.0 76.639412 2658.0 86.394623 2477.0 92.36631 2690.0 107.049004 12127.0 121.028511 96583.0 145.065063 11048.0 166.077774 4501.0 167.085648 4266.0 181.065292 3834.0 181.101151 10999.0 191.084259 14699.0 194.072891 13802.0 195.080215 11240.0 195.856216 2797.0 207.079681 9759.0 209.096176 36413.0 211.075241 5073.0 219.081085 18663.0 224.083221 3061.0 237.090805 100044.0 239.105804 26658.0 249.08992 16673.0 252.077942 4033.0 263.567108 2464.0 265.533783 2795.0 267.101257 932826.0 301.742828 2747.0 375.854065 4050.0 414.774689 2673.0 417.126068 408961.0 418.227692 3350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105794 PEPMASS=451.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105794 SCANS=3360 60.342941 2549.0 62.555199 2149.0 69.315224 2219.0 91.232323 2415.0 109.939346 2566.0 136.228683 2475.0 148.009811 39382.0 149.017349 51541.0 149.030273 2427.0 178.947586 3225.0 208.671997 8097.0 251.699799 2470.0 265.08902 2984.0 350.105957 46967.0 383.085907 81858.0 415.112335 353669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105795 PEPMASS=415.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105795 SCANS=3361 58.00848 3144.0 61.515789 2772.0 70.188698 2545.0 73.954842 2711.0 87.567543 2959.0 110.747742 2541.0 129.282364 2672.0 148.009949 78281.0 149.017853 88669.0 181.51387 2714.0 211.635864 2865.0 240.566437 2987.0 278.914948 14569.0 309.102661 2680.0 318.883179 3288.0 346.87915 4563.0 350.063873 2076.0 350.106445 68428.0 383.086365 219696.0 386.874329 4052.0 415.112488 334462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105796 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,4'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17)2-1-3-13(15)19-14/h1-8,16-17H INCHIAUX=OKRNDQLCMXUCGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105796 SCANS=3362 82.398918 23374.0 91.018951 159524.0 98.360458 18669.0 104.286858 23466.0 117.01432 24306.0 117.02581 46719.0 117.034409 1930532.0 133.029602 1342685.0 135.008789 2255332.0 181.065796 47530.0 185.023132 36743.0 193.915756 23585.0 208.054596 25833.0 209.061157 568486.0 210.891113 37203.0 211.039627 186608.0 225.055313 249873.0 235.038284 148282.0 238.028244 42980.0 251.997406 38566.0 252.043106 91568.0 252.772064 87295.0 253.050659 114733320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105797 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,4'-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17)2-1-3-13(15)19-14/h1-8,16-17H INCHIAUX=OKRNDQLCMXUCGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105797 SCANS=3363 53.86467 2543.0 67.434189 3570.0 76.231743 3163.0 119.049294 33745.0 120.04586 3263.0 131.566483 3512.0 137.023087 63943.0 161.736542 3286.0 212.649796 3812.0 227.067902 5442.0 253.187363 3918.0 254.055878 17970.0 255.064835 13425719.0 256.118103 5519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105798 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,4'-Dihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17)2-1-3-13(15)19-14/h1-8,16-17H INCHIAUX=OKRNDQLCMXUCGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105798 SCANS=3364 52.593208 2400.0 54.348122 2282.0 66.202553 2121.0 69.201134 2524.0 73.212807 2482.0 80.948273 2251.0 104.295433 3148.0 109.907944 2645.0 118.65818 2895.0 136.217422 3583.0 253.051041 26055.0 320.482635 2931.0 421.815338 2624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105799 PEPMASS=448.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[(1Z)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][4-(4-bromophenyl)(1,3-thiazol-2-y l)]amine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc(OC)c1OC INCHI=InChI=1S/C19H18BrN3O3S/c1-24-16-8-12(9-17(25-2)18(16)26-3)10-21-23-19-22-15(11-27-19)13-4-6-14(20)7-5-13/h4-11H,1-3H3,(H,22,23)/b21-10- INCHIAUX=LRFGGRBSEBBYMH-FBHDLOMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105799 SCANS=3365 82.264183 3421.0 90.976646 7057.0 92.383263 4962.0 94.862549 3622.0 104.289726 3475.0 107.967018 4187.0 109.064919 14643.0 118.661461 4260.0 119.073021 3977.0 120.081131 4555.0 122.059647 47209.0 124.052017 4886.0 134.060165 20758.0 136.075409 6931.0 137.059982 15578.0 138.067429 55196.0 139.075302 7345.0 147.013092 5237.0 148.076035 6551.0 149.029083 4243.0 150.054764 98819.0 152.07019 31915.0 154.062317 451308.0 158.963837 4381.0 162.054565 13817.0 163.062469 49773.0 164.070648 46535.0 166.049515 33227.0 166.086243 4593.0 169.085815 366644.0 174.024551 2210288.0 176.040649 35045.0 180.065125 124147.0 181.07312 77532.0 181.959793 4256.0 184.648315 3713.0 194.080826 46790.0 195.068008 6734.0 195.088867 334685.0 196.096664 5377102.0 196.808441 4087.0 211.928177 8418.0 221.090637 4572.0 226.951157 16418.0 235.982498 5036.0 243.942627 4897.0 252.942261 79958.0 253.950378 350258.0 254.958389 82010.0 279.953674 31908.0 296.998138 4053.0 299.019775 4119.0 343.007538 7595.0 359.00293 6722.0 373.018738 3922.0 389.048065 60804.0 416.000854 4015.0 421.0159 5124.0 448.031799 4452853.0 470.273163 3692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105800 PEPMASS=446.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[(1Z)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][4-(4-bromophenyl)(1,3-thiazol-2-y l)]amine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc(OC)c1OC INCHI=InChI=1S/C19H18BrN3O3S/c1-24-16-8-12(9-17(25-2)18(16)26-3)10-21-23-19-22-15(11-27-19)13-4-6-14(20)7-5-13/h4-11H,1-3H3,(H,22,23)/b21-10- INCHIAUX=LRFGGRBSEBBYMH-FBHDLOMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105800 SCANS=3366 66.75531 3715.0 70.983208 67501.0 71.991112 25742.0 78.918617 236389.0 85.970543 6192.0 133.016663 3272.0 149.024994 3917.0 169.712143 3218.0 173.023132 6931.0 188.957504 3512.0 210.922348 6310.0 211.15387 3613.0 237.932846 49496.0 238.92804 6947.0 250.929031 38085.0 251.936493 2007398.0 252.944199 333977.0 355.949005 13180.0 356.957672 15188.0 360.965424 118273.0 383.946014 6299.0 384.953369 23462.0 385.960724 74044.0 388.959686 16171.0 415.971436 402396.0 430.99472 619493.0 446.018707 2962594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105801 PEPMASS=470.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[(1Z)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][4-(4-bromophenyl)(1,3-thiazol-2-y l)]amine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc(OC)c1OC INCHI=InChI=1S/C19H18BrN3O3S/c1-24-16-8-12(9-17(25-2)18(16)26-3)10-21-23-19-22-15(11-27-19)13-4-6-14(20)7-5-13/h4-11H,1-3H3,(H,22,23)/b21-10- INCHIAUX=LRFGGRBSEBBYMH-FBHDLOMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105801 SCANS=3367 73.94709 2561.0 79.311394 2471.0 82.398651 2995.0 152.162231 3320.0 214.013885 2378.0 265.96347 4383.0 275.932068 53868.0 276.940643 4544.0 312.297974 11169.0 369.355469 13302.0 373.333252 2855.0 469.445007 91258.0 470.014282 190095.0 470.447693 31599.0 511.039978 17247.0 580.954834 2783.0 749.469849 3010.0 886.812012 3060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105802 PEPMASS=314.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-oxopropyl)amino]benzoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C17H15NO5/c19-14(12-3-6-15-16(9-12)23-10-22-15)7-8-18-13-4-1-11(2-5-13)17(20)21/h1-6,9,18H,7-8,10H2,(H,20,21) INCHIAUX=STABJKWKFUMSPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105802 SCANS=3368 60.529419 3413.0 63.532082 3019.0 65.039284 7412.0 66.194557 3255.0 70.169022 3225.0 73.941521 4144.0 74.591057 3384.0 76.599648 2975.0 79.054489 17591.0 82.386963 3490.0 84.959991 5216.0 91.311462 3597.0 104.050308 2989.0 104.269188 3110.0 106.065109 12312.0 126.680107 3850.0 148.038727 4283.0 149.580658 7834.0 150.054947 9261379.0 150.530594 11550.0 165.054626 2077133.0 191.081055 5253.0 262.8461 3184.0 267.927765 17879.0 314.101593 210175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105803 PEPMASS=312.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-oxopropyl)amino]benzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C17H15NO5/c19-14(12-3-6-15-16(9-12)23-10-22-15)7-8-18-13-4-1-11(2-5-13)17(20)21/h1-6,9,18H,7-8,10H2,(H,20,21) INCHIAUX=STABJKWKFUMSPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105803 SCANS=3369 52.35603 2179.0 59.42905 2020.0 63.642189 2568.0 64.156853 2352.0 73.955803 2763.0 79.359734 2317.0 92.050262 14812.0 93.034309 4350.0 104.290688 2653.0 107.667648 2240.0 119.781982 2599.0 120.045219 5470.0 135.045074 53384.0 136.040344 42657.0 146.960617 2539.0 148.04039 143298.0 157.969406 2662.0 162.056427 2807.0 163.040558 16592.0 167.18895 2314.0 174.956375 5682.0 175.959213 9676.0 203.187271 2365.0 220.636536 2537.0 268.098602 3065.0 282.077118 13090.0 312.08786 448118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105804 PEPMASS=225.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=n-Butyl gallate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3 INCHIAUX=XOPOEBVTQYAOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105804 SCANS=3370 65.613159 2496.0 68.99543 9759.0 82.28701 2182.0 82.396919 2993.0 104.280571 2826.0 111.008667 13997.0 112.985687 50366.0 124.017036 2593.0 124.855293 2606.0 125.024246 44353.0 127.003113 4886.0 132.238907 2243.0 136.19902 2906.0 136.987732 5020.0 139.00386 11897.0 140.011627 19579.0 168.006485 57274.0 169.014206 90939.0 224.80336 12032.0 225.076859 1251720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105805 PEPMASS=451.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=n-Butyl gallate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3 INCHIAUX=XOPOEBVTQYAOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105805 SCANS=3371 78.035049 2415.0 78.974167 2971.0 82.393982 2939.0 125.0243 11230.0 136.208557 2758.0 136.988174 3630.0 168.005997 14413.0 169.014282 31020.0 209.111603 6193.0 225.077164 1037029.0 226.960907 3105.0 240.621597 2840.0 241.796326 2725.0 296.968384 2686.0 315.048767 21377.0 383.03537 4808.0 460.890625 2853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105806 PEPMASS=227.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=n-Butyl gallate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3 INCHIAUX=XOPOEBVTQYAOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105806 SCANS=3372 56.965248 12142.0 57.070339 106421.0 61.5867 2389.0 71.601349 2741.0 81.033684 27257.0 82.597023 2369.0 90.97673 51701.0 92.890427 2614.0 96.020927 14739.0 100.556213 2517.0 104.269913 3557.0 107.012711 33553.0 109.028343 206543.0 118.637337 3404.0 125.0233 75406.0 127.038933 886481.0 135.00737 5078.0 136.190994 2429.0 137.03389 3361.0 153.018158 419414.0 156.044189 16666.0 158.964615 5669.0 171.028687 1654124.0 177.040558 2521.0 184.039185 79088.0 184.09964 2822.0 199.062515 165449.0 208.943573 3550.0 214.04982 28121.0 226.0504 3929.0 226.95517 3102.0 227.021606 20285.0 227.057556 238847.0 227.086334 10001.0 231.053192 4133.0 244.996201 62353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105807 PEPMASS=226.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3-amino-5,6-dimethoxyphenyl)propanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N)cc(CCC(=O)O)c1OC INCHI=InChI=1S/C11H15NO4/c1-15-9-6-8(12)5-7(11(9)16-2)3-4-10(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14) INCHIAUX=DWOJIEHUWQDXGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105807 SCANS=3373 55.981831 2877.0 80.529739 2861.0 92.812263 2941.0 104.287758 4133.0 106.065071 20849.0 108.080589 6937.0 116.520943 2874.0 121.052757 3281.0 123.067749 25172.0 124.075752 4416.0 136.075745 37984.0 136.210449 3789.0 138.091431 103146.0 148.075012 6387.0 150.055801 3646.0 150.091629 4421.0 151.062897 1825921.0 153.078964 7038.0 162.054794 43829.0 164.070831 14579.0 165.078568 735478.0 166.086411 2280530.0 166.6427 3562.0 176.071213 28605.0 177.078537 1746069.0 178.086441 21630.0 180.102036 207952.0 180.120132 7548.0 193.073425 204262.0 195.089691 4693.0 207.321045 5132.0 208.096939 5824578.0 208.875946 7040.0 211.083298 34578.0 220.906784 17230.0 226.107513 207055.0 226.140884 11970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105808 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3-amino-5,6-dimethoxyphenyl)propanoic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N)cc(CCC(=O)O)c1OC INCHI=InChI=1S/C11H15NO4/c1-15-9-6-8(12)5-7(11(9)16-2)3-4-10(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14) INCHIAUX=DWOJIEHUWQDXGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105808 SCANS=3374 81.858887 2718.0 82.403969 3108.0 82.956238 3032.0 84.960037 53184.0 92.380562 4659.0 102.970291 4949.0 106.065277 16591.0 107.073387 3615.0 108.0811 3839.0 123.06794 21241.0 124.075569 5651.0 125.986366 14312.0 136.075821 35868.0 138.091522 114013.0 143.996643 29480.0 148.075958 5912.0 149.083099 4944.0 151.062943 2021133.0 153.178391 2956.0 162.055222 36748.0 164.071304 6892.0 165.078613 935081.0 166.086456 3093751.0 176.070511 41317.0 177.078613 2143104.0 178.086349 36509.0 180.10202 284682.0 184.968704 34675.0 193.073517 204051.0 202.962967 3377.0 208.097 5291053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105809 PEPMASS=243.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105809 SCANS=3375 56.043991 352363.0 56.195309 350152.0 58.843658 306697.0 66.006622 315831.0 66.74353 340593.0 69.650574 317784.0 92.380859 441290.0 113.941902 368327.0 122.284866 383577.0 123.824539 324341.0 172.0867 25915874.0 190.097244 1555263.0 198.065979 2704239.0 200.081665 8633031.0 212.735214 468776.0 216.052658 823573.0 216.076553 25624064.0 218.092499 520057.0 243.087311 298989568.0 244.071152 2797405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105810 PEPMASS=241.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105810 SCANS=3376 50.39473 74273.0 51.602921 79435.0 58.493851 70575.0 65.716713 85045.0 69.551582 88753.0 70.623131 86621.0 107.101379 78417.0 114.142647 75107.0 140.340759 83116.0 157.996078 83551.0 198.067001 13047295.0 212.465988 145853.0 241.072968 72636640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105811 PEPMASS=243.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105811 SCANS=3377 52.68055 2886.0 60.044922 12164.0 66.756348 3072.0 73.966217 3387.0 73.970596 2844.0 76.140587 2842.0 80.703293 3272.0 118.679237 4246.0 136.235321 3270.0 156.080643 84908.0 172.086609 547286.0 174.102478 15316.0 190.096817 31981.0 197.082581 3919.0 198.065613 68482.0 200.059799 3004.0 200.081406 155885.0 216.076401 598229.0 218.090714 25546.0 220.370972 3105.0 225.076187 14114.0 243.087204 5912535.0 244.070511 52165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105812 PEPMASS=265.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105812 SCANS=3378 92.389023 32788.0 93.099167 23244.0 110.014969 24878.0 166.95517 23885.0 265.069214 4830083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105813 PEPMASS=241.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105813 SCANS=3379 64.462891 2229.0 73.975197 2873.0 82.424843 2667.0 88.328041 2215.0 104.954018 2807.0 184.913269 15281.0 196.985367 3886.0 198.067627 260565.0 209.958572 3370.0 232.440979 2347.0 241.073593 1990689.0 310.826569 3194.0 389.562164 2802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105814 PEPMASS=265.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105814 SCANS=3380 51.303429 1836.0 68.328468 2066.0 82.419296 2032.0 104.314362 2391.0 118.689262 2397.0 228.025711 2503.0 261.219788 2191.0 265.069305 327796.0 265.1362 6704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105815 PEPMASS=401.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(2-furylcarbonyl)piperazinyl]-N-(6-methoxybenzothiazol-2-yl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(N=C(O)CN3CCN(C(=O)c4ccco4)CC3)sc2c1 INCHI=InChI=1S/C19H20N4O4S/c1-26-13-4-5-14-16(11-13)28-19(20-14)21-17(24)12-22-6-8-23(9-7-22)18(25)15-3-2-10-27-15/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,24) INCHIAUX=DNWQUBSBJPTPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105815 SCANS=3381 52.716499 3529.0 56.049961 37589.0 67.302116 5200.0 70.065613 45044.0 73.95565 4385.0 79.227493 4009.0 81.033722 74605.0 82.065231 39157.0 84.068367 6407.0 92.382027 4302.0 95.00264 6472.0 95.012657 450128.0 97.076012 80110.0 98.083801 178485.0 99.091652 1533067.0 125.070663 16481.0 136.039185 9717.0 138.054794 2201739.0 144.126266 3727.0 147.091354 15406.0 151.336426 3765.0 152.071136 4712.0 158.084244 6825.0 164.070328 632536.0 175.086838 38472.0 181.042679 174714.0 181.096451 9548.0 192.386002 3858.0 192.406006 5582.0 193.096909 8585178.0 193.792221 5922.0 196.765839 3867.0 221.037781 139815.0 221.090912 6151.0 260.41568 4236.0 275.047729 100680.0 289.110809 31038.0 354.163849 4791.0 383.11795 5333.0 386.098572 5323.0 399.059235 6325.0 399.112549 4035.0 401.126984 10129082.0 403.209839 5667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105816 PEPMASS=423.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(2-furylcarbonyl)piperazinyl]-N-(6-methoxybenzothiazol-2-yl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(N=C(O)CN3CCN(C(=O)c4ccco4)CC3)sc2c1 INCHI=InChI=1S/C19H20N4O4S/c1-26-13-4-5-14-16(11-13)28-19(20-14)21-17(24)12-22-6-8-23(9-7-22)18(25)15-3-2-10-27-15/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,24) INCHIAUX=DNWQUBSBJPTPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105816 SCANS=3382 59.753059 2431.0 73.958931 3639.0 104.298126 2846.0 155.571655 2779.0 196.64473 2759.0 215.078857 11200.0 233.089279 109076.0 243.07373 49867.0 368.039825 2668.0 390.841614 3038.0 420.855042 2826.0 423.108856 3180377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105817 PEPMASS=399.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(2-furylcarbonyl)piperazinyl]-N-(6-methoxybenzothiazol-2-yl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(N=C(O)CN3CCN(C(=O)c4ccco4)CC3)sc2c1 INCHI=InChI=1S/C19H20N4O4S/c1-26-13-4-5-14-16(11-13)28-19(20-14)21-17(24)12-22-6-8-23(9-7-22)18(25)15-3-2-10-27-15/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,24) INCHIAUX=DNWQUBSBJPTPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105817 SCANS=3383 65.322258 2643.0 68.488052 3059.0 109.894661 3260.0 120.596947 2700.0 148.741028 2960.0 162.997253 25769.0 164.005066 198092.0 179.028427 376196.0 190.992081 787504.0 211.202713 3518.0 326.061188 6174.0 384.039825 4175.0 384.089539 191026.0 399.11319 2221907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105818 PEPMASS=293.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-chlorophenyl)-1-naphthylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1)c1cccc2ccccc12 INCHI=InChI=1S/C19H13ClO/c20-16-11-8-14(9-12-16)10-13-19(21)18-7-3-5-15-4-1-2-6-17(15)18/h1-13H/b13-10+ INCHIAUX=WXEOEECZHYYPAS-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105818 SCANS=3384 50.419239 22211.0 50.844429 23401.0 53.837879 24638.0 56.9547 24838.0 71.497803 23804.0 75.023819 34429.0 83.680969 27977.0 92.364464 30628.0 101.039177 50505.0 102.04641 671627.0 102.053757 34313.0 103.05426 96145.0 113.016212 30630.0 118.642189 30497.0 125.015533 120964.0 137.015442 9428548.0 138.994598 33581.0 141.010086 202288.0 141.069183 30223.0 145.065002 30451.0 153.069962 1097192.0 155.049133 1564708.0 164.464203 33066.0 165.01033 69267280.0 165.560196 31550.0 181.06488 4925152.0 212.246826 39552.0 215.086823 84474.0 229.102127 89816.0 230.108246 277680.0 240.091934 57421.0 257.097046 59620.0 258.103333 454241.0 265.077515 1193014.0 265.110016 53288.0 275.062103 1538365.0 278.048401 107537.0 291.778503 36524.0 292.062164 42718.0 293.072571 71144608.0 294.372681 35943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105819 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(7-ethyl-2-methylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)c3ccccc3OC)c(C)[nH]c12 INCHI=InChI=1S/C21H24N2O2/c1-4-15-8-7-10-17-16(14(2)23-20(15)17)12-13-22-21(24)18-9-5-6-11-19(18)25-3/h5-11,23H,4,12-13H2,1-3H3,(H,22,24) INCHIAUX=PQEJFUBUHJLOSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105819 SCANS=3385 53.039051 3537.0 58.657928 2817.0 77.556587 2796.0 79.054291 5516.0 88.046768 2662.0 91.054291 3156.0 92.02594 4980.0 92.384758 3758.0 130.065216 5565.0 130.812256 3237.0 135.043991 2563767.0 136.047668 14446.0 144.081604 3850.0 152.056992 6503.0 152.070419 118869.0 157.088562 93115.0 158.09642 68543.0 171.105072 23354.0 174.127899 3709.0 178.086151 81797.0 186.127563 5296629.0 249.981293 3411.0 290.371948 3018.0 319.179626 5043.0 320.164886 36281.0 337.06662 68919.0 337.19043 2241723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105820 PEPMASS=359.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(7-ethyl-2-methylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)c3ccccc3OC)c(C)[nH]c12 INCHI=InChI=1S/C21H24N2O2/c1-4-15-8-7-10-17-16(14(2)23-20(15)17)12-13-22-21(24)18-9-5-6-11-19(18)25-3/h5-11,23H,4,12-13H2,1-3H3,(H,22,24) INCHIAUX=PQEJFUBUHJLOSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105820 SCANS=3386 55.540051 3343.0 62.651329 3605.0 92.377586 3535.0 136.216217 3501.0 269.769806 3096.0 344.149353 7977.0 347.453217 3461.0 357.420654 7277.0 358.174408 3517.0 359.172455 11913010.0 360.940063 6577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105821 PEPMASS=381.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(7-ethyl-2-methylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)c3ccccc3OC)c(C)[nH]c12 INCHI=InChI=1S/C21H24N2O2/c1-4-15-8-7-10-17-16(14(2)23-20(15)17)12-13-22-21(24)18-9-5-6-11-19(18)25-3/h5-11,23H,4,12-13H2,1-3H3,(H,22,24) INCHIAUX=PQEJFUBUHJLOSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105821 SCANS=3387 57.754379 2213.0 62.307259 2319.0 65.170647 2929.0 89.349823 2401.0 92.399498 3152.0 104.313316 3542.0 113.510117 2634.0 118.992622 13121.0 147.618713 2554.0 150.055878 57989.0 168.989349 35768.0 180.989532 25164.0 211.038101 3643.0 211.057373 2809.0 230.986298 14206.0 266.98407 6436.0 294.980713 9662.0 332.976379 4439.0 335.176575 826640.0 340.982513 12997.0 360.972382 21751.0 380.976593 265532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105822 PEPMASS=335.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(7-ethyl-2-methylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)c3ccccc3OC)c(C)[nH]c12 INCHI=InChI=1S/C21H24N2O2/c1-4-15-8-7-10-17-16(14(2)23-20(15)17)12-13-22-21(24)18-9-5-6-11-19(18)25-3/h5-11,23H,4,12-13H2,1-3H3,(H,22,24) INCHIAUX=PQEJFUBUHJLOSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105822 SCANS=3388 64.329407 2487.0 79.466743 2480.0 93.034683 3728.0 107.746758 2390.0 136.040497 19199.0 150.056061 266734.0 153.382233 2525.0 172.113037 11795.0 181.037552 5764.0 248.562286 2721.0 294.982117 6257.0 314.985565 10999.0 334.976898 36666.0 335.176727 2809090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105823 PEPMASS=327.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-3-yl)-N-(4-ethylphenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1 INCHI=InChI=1S/C18H15ClN2O2/c1-2-11-3-6-14(7-4-11)21-18(22)15-10-12-9-13(19)5-8-16(12)23-17(15)20/h3-10,20H,2H2,1H3,(H,21,22) INCHIAUX=FNDAXEUHSSQFBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105823 SCANS=3389 63.725189 2982.0 98.984154 35716.0 127.041992 3488.0 131.277298 2839.0 162.010468 29613.0 174.99205 13312.0 178.006149 3274.0 180.020599 11892.0 206.000198 712811.0 224.010666 554288.0 243.771774 2903.0 247.026367 6882.0 250.999496 2822.0 269.526978 2959.0 280.039215 3630.0 280.131226 2776.0 281.048096 13326.0 294.054962 67512.0 309.078339 1020836.0 310.058655 11383.0 318.395233 2958.0 327.088959 3306902.0 338.732758 3528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105824 PEPMASS=325.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-3-yl)-N-(4-ethylphenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1 INCHI=InChI=1S/C18H15ClN2O2/c1-2-11-3-6-14(7-4-11)21-18(22)15-10-12-9-13(19)5-8-16(12)23-17(15)20/h3-10,20H,2H2,1H3,(H,21,22) INCHIAUX=FNDAXEUHSSQFBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105824 SCANS=3390 65.998177 259036.0 72.676857 3703.0 73.98204 3705.0 73.991943 4161.0 82.437408 4398.0 92.99614 3719.0 113.828644 3957.0 120.082092 112232.0 131.307587 3978.0 150.99559 75462.0 175.99115 659562.0 178.006744 8576709.0 203.986008 3825735.0 204.993729 786523.0 221.996674 24660.0 247.975601 222860.0 258.069275 15987.0 280.984772 4634.0 281.085327 211636.0 298.063751 50585.0 304.98291 43976.0 306.057068 146503.0 307.064301 89167.0 325.075287 6151153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105825 PEPMASS=349.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-3-yl)-N-(4-ethylphenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1 INCHI=InChI=1S/C18H15ClN2O2/c1-2-11-3-6-14(7-4-11)21-18(22)15-10-12-9-13(19)5-8-16(12)23-17(15)20/h3-10,20H,2H2,1H3,(H,21,22) INCHIAUX=FNDAXEUHSSQFBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105825 SCANS=3391 52.907108 2323.0 82.434486 2339.0 84.946533 2147.0 91.568764 2326.0 98.999901 2380.0 125.531532 2556.0 349.071075 857981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105826 PEPMASS=359.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinecarboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C20H26N2O4/c1-14-5-6-16-15(12-18(23)25-17(16)11-14)13-21-7-9-22(10-8-21)19(24)26-20(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3 INCHIAUX=HGCSWGCNGLSJDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105826 SCANS=3392 50.464981 2837.0 50.577599 2698.0 56.049759 5855.0 57.07032 151865.0 70.065323 5924.0 73.950623 2563.0 83.060379 5953.0 84.068367 43643.0 85.076263 57061.0 86.083893 13429.0 87.091667 5759.0 92.374123 2819.0 99.091331 19416.0 123.138397 2334.0 130.03978 3174.0 145.064484 36955.0 147.080338 6229.0 157.965393 2693.0 159.07991 2987.0 161.059525 13906.0 173.059326 15308.0 175.075241 52828.0 214.084854 3688.0 216.101425 38686.0 221.624802 2800.0 230.115906 9279.0 231.148392 4989.0 241.133759 4847.0 259.143677 1157692.0 303.133331 633856.0 335.847076 2958.0 359.219147 10013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105827 PEPMASS=381.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinecarboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C20H26N2O4/c1-14-5-6-16-15(12-18(23)25-17(16)11-14)13-21-7-9-22(10-8-21)19(24)26-20(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3 INCHIAUX=HGCSWGCNGLSJDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105827 SCANS=3393 60.076721 2582.0 74.606056 2550.0 76.855972 2383.0 118.63813 2911.0 136.191635 3629.0 281.125397 1484051.0 299.135925 66663.0 322.151703 112928.0 325.11499 63054.0 381.177582 1656464.0 383.170349 2947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105828 PEPMASS=357.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(F)cc23)cc1OC INCHI=InChI=1S/C20H21FN2O3/c1-12-15(16-11-14(21)5-6-17(16)23-12)8-9-22-20(24)13-4-7-18(25-2)19(10-13)26-3/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24) INCHIAUX=GIZBOLCXMLLJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105828 SCANS=3394 53.039101 3705.0 76.387848 3040.0 79.054283 13614.0 81.070137 2992.0 90.976852 4415.0 94.04129 3466.0 98.036186 3260.0 104.301514 4756.0 109.028313 3515.0 109.064796 11953.0 122.036377 15982.0 126.03096 11736.0 155.070465 22204.0 165.05455 5465016.0 167.06015 3391.0 175.080521 4612.0 176.086868 536549.0 182.081909 3818.0 208.096603 4982.0 219.093201 7006.0 220.935822 3608.0 288.921844 6675.0 333.850952 19690.0 357.160339 901132.0 357.622711 4142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105829 PEPMASS=355.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(F)cc23)cc1OC INCHI=InChI=1S/C20H21FN2O3/c1-12-15(16-11-14(21)5-6-17(16)23-12)8-9-22-20(24)13-4-7-18(25-2)19(10-13)26-3/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24) INCHIAUX=GIZBOLCXMLLJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105829 SCANS=3395 54.654869 2764.0 75.49173 2605.0 92.394386 2644.0 98.459908 2776.0 104.301361 4019.0 123.009117 3944.0 148.056808 6586.0 156.99144 2732.0 159.24321 2865.0 163.026733 4385.0 164.035355 26117.0 174.072083 6664.0 178.051117 48569.0 180.066574 669040.0 204.989853 6050.0 210.28183 4684.0 230.760101 2986.0 270.979095 19272.0 290.987823 4533.0 339.115906 3804.0 340.121613 43316.0 355.146301 2693652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105830 PEPMASS=379.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(F)cc23)cc1OC INCHI=InChI=1S/C20H21FN2O3/c1-12-15(16-11-14(21)5-6-17(16)23-12)8-9-22-20(24)13-4-7-18(25-2)19(10-13)26-3/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24) INCHIAUX=GIZBOLCXMLLJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105830 SCANS=3396 82.39975 3298.0 92.37645 3112.0 127.977203 2901.0 185.361191 3100.0 364.118439 6933.0 377.241943 7373.0 379.142365 8797322.0 381.053741 14000.0 381.107025 4031.0 397.153076 4596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105831 PEPMASS=401.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(F)cc23)cc1OC INCHI=InChI=1S/C20H21FN2O3/c1-12-15(16-11-14(21)5-6-17(16)23-12)8-9-22-20(24)13-4-7-18(25-2)19(10-13)26-3/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24) INCHIAUX=GIZBOLCXMLLJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105831 SCANS=3397 70.580704 2547.0 117.936996 2670.0 157.997177 2492.0 160.238419 2454.0 178.051086 9798.0 180.066574 135173.0 188.527908 2420.0 208.522217 2487.0 235.803009 2403.0 264.43866 2421.0 336.987823 4564.0 355.146179 566786.0 400.982697 17567.0 402.948669 2673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105832 PEPMASS=426.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(methylethyl)-N-{[3-(3-methylphenyl)(1,2,4-oxadiazol-5-yl)]methyl}(3,4,5-tri methoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C23H27N3O5/c1-14(2)26(13-20-24-22(25-31-20)16-9-7-8-15(3)10-16)23(27)17-11-18(28-4)21(30-6)19(12-17)29-5/h7-12,14H,13H2,1-6H3 INCHIAUX=TVEOPNILOUOYOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105832 SCANS=3398 50.834579 2993.0 74.949158 2854.0 75.157692 2517.0 79.054626 16529.0 81.033752 5293.0 81.070198 6850.0 109.064919 15803.0 113.022888 4777.0 118.633812 3657.0 122.036652 12597.0 124.051987 19475.0 128.046677 17829.0 131.946091 3095.0 136.194016 3397.0 139.075699 41584.0 141.018417 14969.0 143.071014 3842.0 151.039719 3143.0 152.046967 56660.0 156.042068 27952.0 184.037491 4315.0 185.080978 4811.0 195.065475 4072120.0 196.067764 4841.0 309.145782 4384.0 323.62149 3351.0 327.134949 3838.0 426.201263 99960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105833 PEPMASS=448.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(methylethyl)-N-{[3-(3-methylphenyl)(1,2,4-oxadiazol-5-yl)]methyl}(3,4,5-tri methoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C23H27N3O5/c1-14(2)26(13-20-24-22(25-31-20)16-9-7-8-15(3)10-16)23(27)17-11-18(28-4)21(30-6)19(12-17)29-5/h7-12,14H,13H2,1-6H3 INCHIAUX=TVEOPNILOUOYOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105833 SCANS=3399 53.753281 2869.0 54.047249 2964.0 75.909317 3001.0 92.375107 3854.0 104.114128 2757.0 114.638153 3051.0 155.372025 3102.0 181.085556 13758.0 195.06543 382443.0 284.128113 54363.0 284.57019 2882.0 284.81604 3161.0 294.135223 29563.0 316.115509 747449.0 334.126221 11454.0 357.142059 32680.0 402.631104 3019.0 448.184357 3387416.0 466.195953 5366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105834 PEPMASS=129.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Methyl-2-oxovaleric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(=O)C(=O)O INCHI=InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=BKAJNAXTPSGJCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105834 SCANS=3400 57.70332 294354.0 61.209591 266004.0 67.70797 298710.0 77.637466 308612.0 82.66893 291247.0 117.38044 304553.0 119.909447 310821.0 120.187279 355240.0 122.636436 273544.0 125.421577 295266.0 129.05603 3727061.0 147.453522 369039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105835 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-11-6-3-5-10(15(11)18)14-8-12(17)9-4-1-2-7-13(9)19-14/h1-8,16,18H INCHIAUX=NAIMYXZJCNXCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105835 SCANS=3401 53.143051 3897.0 63.77084 23173.0 65.039177 7283.0 74.922119 3897.0 82.389748 3866.0 95.049271 8093.0 107.048973 56842.0 107.054604 3606.0 121.02832 2015409.0 130.048965 4672.0 135.043961 112050.0 137.02356 20508.0 143.166733 5203.0 153.069962 8320.0 157.954712 4945.0 161.024521 6637.0 165.069443 47827.0 181.064728 23705.0 199.075439 9229.0 209.058868 10379.0 227.066772 9249.0 237.054459 16983.0 254.020203 20092.0 254.055389 30711.0 255.064743 33718972.0 256.117432 14346.0 256.1474 6244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105836 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-11-6-3-5-10(15(11)18)14-8-12(17)9-4-1-2-7-13(9)19-14/h1-8,16,18H INCHIAUX=NAIMYXZJCNXCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105836 SCANS=3402 63.45174 53750.0 66.74649 43122.0 70.00206 45054.0 93.034653 70290.0 94.278282 41360.0 105.034973 60190.0 117.035027 523773.0 118.661919 54781.0 133.029541 33897884.0 145.030228 55588.0 157.952515 59573.0 159.00737 58754.0 169.06546 269527.0 181.065887 1066650.0 183.045532 276717.0 197.060883 1325792.0 208.053375 243369.0 209.060959 3535100.0 210.876678 71031.0 211.039474 338461.0 224.045822 80758.0 225.055557 3340719.0 235.015182 101006.0 235.039917 2040866.0 252.042221 274181.0 252.7686 201358.0 253.050735 263667024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105837 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-11-6-3-5-10(15(11)18)14-8-12(17)9-4-1-2-7-13(9)19-14/h1-8,16,18H INCHIAUX=NAIMYXZJCNXCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105837 SCANS=3403 54.66769 2196.0 55.376171 1919.0 60.322239 2111.0 61.193909 2130.0 84.959976 3013.0 91.707916 2104.0 151.173996 2728.0 154.291794 2432.0 157.95874 2313.0 164.070084 3003.0 167.957443 2165.0 176.174316 2476.0 185.706085 2330.0 208.533936 10132.0 211.961334 2341.0 277.046875 476865.0 277.140808 34895.0 277.177399 9705.0 295.057281 14173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105838 PEPMASS=280.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-chromen-3-yl-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)cc(N=C(O)C2=Cc3ccccc3OC2)c1 INCHI=InChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)19-18(20)15-10-14-5-3-4-6-17(14)21-11-15/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=VBEHKFGPIGCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105838 SCANS=3404 53.414051 2956.0 58.52058 3067.0 73.956642 3943.0 74.037453 2864.0 77.039757 2970.0 79.054451 14279.0 91.054176 3707.0 92.383141 3283.0 103.054207 30853.0 104.288277 3257.0 105.069923 36667.0 106.064934 5291.0 107.04908 232404.0 115.054176 316094.0 120.080803 42277.0 121.088577 220587.0 122.096413 96638.0 123.080528 6287.0 131.049118 260296.0 133.053238 6252.0 133.064728 170115.0 134.09639 277983.0 143.085526 3671.0 146.096176 20947.0 147.043777 7906.0 148.075638 139591.0 153.704102 3126.0 156.080627 4681.0 158.096405 57897.0 158.699493 3263.0 159.044037 3903350.0 160.075607 143876.0 160.111801 3854.0 171.067734 5804.0 174.091278 1133531.0 176.823166 3414.0 177.054413 110567.0 177.07045 5906.0 186.091232 2083880.0 187.099213 13270.0 200.07045 11843.0 209.078751 10513.0 209.097855 3932.0 217.347565 3357.0 219.099976 4270.0 226.122543 195296.0 226.148102 7163.0 227.117859 4764.0 234.127777 4924.0 237.11319 67316.0 238.12207 26677.0 247.099304 7636.0 252.137695 71796.0 262.122223 149447.0 265.108521 5124.0 280.132874 4324028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105839 PEPMASS=278.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-chromen-3-yl-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)cc(N=C(O)C2=Cc3ccccc3OC2)c1 INCHI=InChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)19-18(20)15-10-14-5-3-4-6-17(14)21-11-15/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=VBEHKFGPIGCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105839 SCANS=3405 94.858063 2350.0 104.313202 3192.0 117.034843 10200.0 118.683327 2728.0 120.081902 20368.0 130.042664 5189.0 131.050354 1438924.0 136.242081 2660.0 145.029968 4809.0 172.07518 3044.0 208.740921 3608.0 208.761185 10093.0 235.112518 2636.0 260.108063 6048.0 278.118805 1019776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105840 PEPMASS=314.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-chromen-3-yl-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)cc(N=C(O)C2=Cc3ccccc3OC2)c1 INCHI=InChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)19-18(20)15-10-14-5-3-4-6-17(14)21-11-15/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=VBEHKFGPIGCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105840 SCANS=3406 50.471291 2359.0 71.172256 2215.0 88.180893 2150.0 92.390221 2771.0 106.038399 2342.0 125.446182 1993.0 135.331192 2036.0 136.233887 2494.0 205.953995 2232.0 278.118774 3724.0 313.856415 2461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105841 PEPMASS=302.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-chromen-3-yl-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)cc(N=C(O)C2=Cc3ccccc3OC2)c1 INCHI=InChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)19-18(20)15-10-14-5-3-4-6-17(14)21-11-15/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=VBEHKFGPIGCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105841 SCANS=3407 50.23679 2211.0 50.803211 2122.0 51.867088 2148.0 55.524658 2594.0 72.43499 2506.0 79.705704 2049.0 82.404442 2475.0 104.291893 1993.0 119.368156 2111.0 133.94191 2644.0 175.038574 3772.0 186.6064 2216.0 209.874161 2380.0 245.467896 2205.0 281.307709 2134.0 286.683044 2142.0 302.114807 211860.0 302.176208 10818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105842 PEPMASS=285.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3 INCHIAUX=XHEYZPULKRBNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105842 SCANS=3408 73.960213 3191.0 85.586327 3142.0 89.03878 2876.0 92.387093 3650.0 104.297562 4415.0 133.029327 52178.0 148.956436 16030.0 150.995575 18812.0 199.032593 6591.0 215.572922 3262.0 216.942673 3775.0 241.042221 234589.0 242.013092 4497.0 243.021484 323066.0 257.03653 23621.0 264.989838 4889.0 285.032135 10200012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105843 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3 INCHIAUX=XHEYZPULKRBNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105843 SCANS=3409 57.31057 3255.0 65.098541 3490.0 67.334297 3071.0 68.997421 24901.0 82.945152 3640.0 86.44471 2956.0 91.054398 5212.0 92.383919 4729.0 94.041298 15714.0 107.048828 12365.0 119.048988 62491.0 122.723999 3286.0 125.015503 19302.0 131.04895 18666.0 137.014648 65507.0 147.043915 36910.0 149.014908 49234.0 165.009964 20797.0 165.069824 4608.0 167.085449 20346.0 171.587158 3347.0 178.465347 3014.0 179.084961 12927.0 180.093323 7216.0 181.064178 7846.0 189.046158 15210.0 191.061768 5158.0 195.080399 67626.0 196.087708 80519.0 206.07283 5002.0 207.080048 7550.0 208.087708 113874.0 213.04541 6937.0 223.074463 108489.0 224.082642 860228.0 228.032562 23631.0 231.056458 498530.0 240.908966 4530.0 241.039276 4197.0 244.027847 61807.0 244.071686 4874.0 251.069092 62171.0 252.077438 19188.0 255.58252 3536.0 259.050964 100755.0 285.793396 7464.0 286.03598 6770.0 287.046112 11624108.0 288.306824 6428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105844 PEPMASS=571.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3 INCHIAUX=XHEYZPULKRBNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105844 SCANS=3410 52.172131 3186.0 54.123001 2742.0 60.54641 3826.0 66.403992 3182.0 66.920227 2989.0 73.963211 3047.0 82.409286 3753.0 84.618881 2770.0 84.82914 2446.0 90.998367 2605.0 92.388527 3040.0 158.611801 3274.0 165.932755 2717.0 209.081131 6303.0 241.042389 6860.0 243.020752 5985.0 285.032166 1269188.0 392.621063 3542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105845 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3 INCHIAUX=XHEYZPULKRBNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105845 SCANS=3411 51.032841 2042.0 59.58379 2433.0 66.095306 2633.0 104.30159 3236.0 118.6698 2450.0 143.727402 2294.0 209.72998 9374.0 309.028015 514330.0 309.073944 26180.0 309.130096 14056.0 309.19928 14096.0 327.037659 10180.0 327.378143 2441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105846 PEPMASS=422.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[4-(phenylmethoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(OCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H27NO5/c1-28-23-15-19(16-24(29-2)25(23)30-3)22(27)13-14-26-20-9-11-21(12-10-20)31-17-18-7-5-4-6-8-18/h4-12,15-16,26H,13-14,17H2,1-3H3 INCHIAUX=PESMRYIGNUOATF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105846 SCANS=3412 66.74749 3034.0 71.112984 3263.0 84.043983 3378.0 91.054321 703805.0 92.384277 4819.0 97.313927 3256.0 104.295341 5122.0 105.06987 85544.0 120.044167 48814.0 121.052429 97424.0 129.069366 12084.0 136.219543 3809.0 141.070374 7363.0 153.069641 4065.0 154.062256 13753.0 155.085495 112105.0 162.053604 5087.0 163.057617 4018.0 165.069626 6387.0 167.085129 26382.0 169.086639 25123.0 183.080109 87131.0 184.111969 46179.0 194.095657 6359.0 195.06517 20664.0 196.068085 6308.0 211.096817 79685.0 211.311508 7409.0 212.106827 7482893.0 212.907211 5860.0 223.09491 3970.0 234.803436 3225.0 330.132751 62432.0 331.136169 143402.0 422.19516 388781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105847 PEPMASS=444.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[4-(phenylmethoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(OCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H27NO5/c1-28-23-15-19(16-24(29-2)25(23)30-3)22(27)13-14-26-20-9-11-21(12-10-20)31-17-18-7-5-4-6-8-18/h4-12,15-16,26H,13-14,17H2,1-3H3 INCHIAUX=PESMRYIGNUOATF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105847 SCANS=3413 64.68174 2660.0 78.833687 2864.0 92.386253 3044.0 117.736931 2771.0 118.670059 3129.0 143.033752 7120.0 144.041992 56656.0 208.692337 12444.0 233.078308 38431.0 234.08873 60650.0 245.077988 4823.0 353.122833 1717068.0 361.21701 3458.0 444.177582 2834319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105848 PEPMASS=292.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-methoxy-2-(trichloromethyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(C(Cl)(Cl)Cl)oc2c1 INCHI=InChI=1S/C11H7Cl3O3/c1-16-6-2-3-7-8(15)5-10(11(12,13)14)17-9(7)4-6/h2-5H,1H3 INCHIAUX=LPLSLEOFBMPIFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105848 SCANS=3414 57.347389 35048.0 61.777981 37610.0 66.599586 35344.0 82.387207 37003.0 91.439293 37871.0 92.181938 46301.0 109.767189 47782.0 110.457413 38686.0 148.051682 59014.0 151.038071 289484.0 182.013351 76159.0 195.020462 189073.0 211.014648 40827.0 213.959442 86884.0 228.981506 8758099.0 239.010223 40645.0 241.007843 69808.0 242.960159 170463.0 256.975983 49529.0 257.984192 70104552.0 264.956635 496438.0 277.929962 193312.0 292.952911 159801904.0 307.799255 48378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105849 PEPMASS=490.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethoxy-4-[(4-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazi nyl)methyl]chromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5OC)oc4C)CC3)c2c1 INCHI=InChI=1S/C28H31N3O5/c1-4-34-21-9-10-26-23(16-21)20(15-27(32)36-26)17-30-11-13-31(14-12-30)18-24-19(2)35-28(29-24)22-7-5-6-8-25(22)33-3/h5-10,15-16H,4,11-14,17-18H2,1-3H3 INCHIAUX=BKQWEYFPSIGUMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105849 SCANS=3415 65.133141 5098.0 68.620323 5054.0 69.033852 32983.0 73.959457 5688.0 74.945976 16194.0 79.054237 10775.0 83.060791 19206.0 84.068169 10430.0 85.075859 5801.0 91.0541 69175.0 92.377083 6114.0 96.044899 6260.0 97.076149 28322.0 97.460892 6181.0 99.986023 4365.0 103.054192 9958.0 105.069946 153125.0 106.065033 31426.0 107.049042 442837.0 117.057037 5888.0 118.06498 26519.0 119.036568 11045.0 119.048393 11961.0 126.451141 6651.0 129.069702 35024.0 131.049149 236041.0 132.045105 12682.0 132.056503 115013.0 132.080948 47291.0 133.053055 13063.0 133.064819 123110.0 134.059921 2349902.0 135.044373 53108.0 145.064575 63268.0 147.080246 45559.0 150.085419 6709.0 157.065445 18609.0 158.059113 45990.0 159.068237 42317.0 160.075546 1027335.0 172.075119 76556.0 173.059097 11010.0 174.054153 5552.0 174.090591 21361.0 175.073776 7975.0 187.060745 38982.0 201.340271 49215.0 202.086044 31906862.0 202.8358 46836.0 204.100433 40299.0 243.11496 46513.0 287.139801 24636.0 289.155548 100141.0 301.155853 13269.0 404.149475 9702.0 487.423065 23903.0 490.232758 15623709.0 493.068329 23605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105850 PEPMASS=512.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethoxy-4-[(4-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazi nyl)methyl]chromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5OC)oc4C)CC3)c2c1 INCHI=InChI=1S/C28H31N3O5/c1-4-34-21-9-10-26-23(16-21)20(15-27(32)36-26)17-30-11-13-31(14-12-30)18-24-19(2)35-28(29-24)22-7-5-6-8-25(22)33-3/h5-10,15-16H,4,11-14,17-18H2,1-3H3 INCHIAUX=BKQWEYFPSIGUMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105850 SCANS=3416 55.462959 3439.0 59.18095 3100.0 92.372871 4064.0 97.582512 3588.0 129.990829 3226.0 157.732117 3223.0 253.092316 3345.0 257.065826 5694.0 294.121521 6674.0 308.136566 168954.0 347.097626 4085.0 393.997559 3900.0 509.222565 10523.0 512.215332 6664964.0 515.228821 7524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105851 PEPMASS=304.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoevodiamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 INCHIAUX=TXDUTHBFYKGSAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105851 SCANS=3417 65.038849 3359.0 67.037437 2814.0 73.951393 3160.0 77.039001 6561.0 79.054451 7323.0 91.054153 32103.0 104.287491 3144.0 106.040688 4895.0 106.065002 92480.0 109.064102 4370.0 116.049339 63302.0 118.064957 105855.0 120.080582 38116.0 134.059906 5260203.0 144.080582 387944.0 146.059998 3673.0 161.07077 257559.0 171.091431 1504470.0 187.0867 19415.0 200.093872 3738.0 209.301773 11701.0 304.143646 1865137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105852 PEPMASS=302.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoevodiamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 INCHIAUX=TXDUTHBFYKGSAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105852 SCANS=3418 59.738659 2454.0 73.962097 2897.0 73.966599 4237.0 82.408783 2722.0 86.407379 3175.0 90.66964 2776.0 118.668404 2537.0 136.224304 2816.0 142.065765 23097.0 145.041107 13849.0 153.465149 3106.0 169.077072 1795583.0 192.892883 2989.0 220.658752 2753.0 286.098236 3345.0 302.129761 3529457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105853 PEPMASS=326.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoevodiamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 INCHIAUX=TXDUTHBFYKGSAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105853 SCANS=3419 62.974369 2348.0 63.21167 2354.0 64.463074 2347.0 68.51049 2100.0 69.845497 2243.0 74.15789 2148.0 136.209457 2919.0 137.039459 2706.0 203.545044 2162.0 240.52948 2513.0 326.125671 1684118.0 326.340546 12578.0 327.647461 2817.0 344.136139 90627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105854 PEPMASS=338.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoevodiamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 INCHIAUX=TXDUTHBFYKGSAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105854 SCANS=3420 60.723381 2083.0 91.060493 2030.0 92.390312 2698.0 118.669037 3037.0 119.158302 2256.0 169.076904 3554.0 171.445877 2367.0 237.956741 2441.0 270.047211 6637.0 302.128967 20935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105855 PEPMASS=189.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-aminopropanoylamino)pentanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(N=C(O)C(C)N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=AIPOPRCRQHBMLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105855 SCANS=3421 60.02335 14339.0 72.081139 16049291.0 72.23983 17331.0 77.374619 14975.0 82.404892 14417.0 100.075653 23860.0 104.297836 25562.0 117.755043 24499.0 118.086197 30198736.0 118.41893 27695.0 118.949417 17105.0 125.107903 17426.0 136.234726 16431.0 143.117828 5038472.0 144.101807 31722.0 161.128296 28169.0 165.117828 14572.0 171.112503 372031.0 189.123169 3389182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105856 PEPMASS=187.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-aminopropanoylamino)pentanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(N=C(O)C(C)N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=AIPOPRCRQHBMLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105856 SCANS=3422 51.388229 4029.0 60.547668 4554.0 60.953079 3642.0 61.301071 3327.0 68.050247 7658.0 70.029449 83200.0 75.978706 4057.0 86.025108 6420.0 87.056229 525015.0 98.061539 7281.0 99.045181 7228.0 99.925941 4533.0 100.076942 73029.0 104.302933 4242.0 114.056129 4297.0 116.071739 2606641.0 117.055519 6652.0 126.092407 328974.0 127.087563 60689.0 141.103241 50101.0 143.119019 4200434.0 158.891754 5028.0 169.097839 47357.0 187.108917 11193557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105857 PEPMASS=211.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-aminopropanoylamino)pentanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(N=C(O)C(C)N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=AIPOPRCRQHBMLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105857 SCANS=3423 59.413231 2043.0 60.57188 1885.0 62.540211 2162.0 80.082458 1905.0 84.140152 1837.0 84.959686 2848.0 88.783813 2109.0 112.036903 32002.0 115.719017 1889.0 140.068161 10226.0 145.386948 2237.0 166.537338 2114.0 183.966248 2378.0 208.159592 2060.0 210.951019 4718.0 211.105057 206761.0 228.960846 2638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105858 PEPMASS=375.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-aminopropanoylamino)pentanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(N=C(O)C(C)N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=AIPOPRCRQHBMLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105858 SCANS=3424 53.375198 2197.0 61.602551 2210.0 67.247299 2077.0 81.039322 2285.0 92.395882 3027.0 109.16774 2442.0 127.079681 2232.0 143.119202 3650.0 187.109055 81195.0 264.59198 2754.0 279.323883 2407.0 306.576111 2484.0 386.56485 2716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105859 PEPMASS=402.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(5-chloro-3-methylpyrazolyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H20ClN3O4/c1-12-9-18(21)24(23-12)15-7-5-14(6-8-15)22-20(25)13-10-16(26-2)19(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,22,25) INCHIAUX=XEMKXRIEXQJZFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105859 SCANS=3425 56.049561 3883.0 66.734154 3084.0 73.944443 4633.0 77.42865 3057.0 79.054398 13912.0 81.033447 4714.0 81.070023 7264.0 82.389969 3512.0 91.504799 3304.0 99.773201 2974.0 104.27076 3627.0 109.064583 25701.0 111.080383 3868.0 113.023392 5570.0 122.036171 3439.0 123.752136 3413.0 124.051567 12003.0 125.449944 3241.0 126.833351 2975.0 128.046646 12161.0 135.043243 14238.0 137.060486 5784.0 138.067261 19510.0 138.740952 3513.0 139.039459 6357.0 139.075348 48191.0 141.017578 16338.0 152.046616 46570.0 154.062271 334899.0 156.041672 24394.0 163.038391 20131.0 169.085724 125749.0 172.085632 4296.0 181.049347 137900.0 185.080887 5783.0 195.065048 2163106.0 198.066315 6859.0 206.048126 45967.0 207.055603 76474.0 209.047546 4752.0 234.042496 130273.0 266.944855 4566.0 320.102112 4627.0 336.095947 4647.0 345.285278 3596.0 350.112457 6914.0 352.130493 4368.0 358.091553 3936.0 362.08844 4934.0 366.145477 18165.0 368.077515 4766.0 372.076599 26526.0 386.090393 37180.0 387.098022 21254.0 402.12088 5040304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105860 PEPMASS=400.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(5-chloro-3-methylpyrazolyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H20ClN3O4/c1-12-9-18(21)24(23-12)15-7-5-14(6-8-15)22-20(25)13-10-16(26-2)19(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,22,25) INCHIAUX=XEMKXRIEXQJZFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105860 SCANS=3426 52.019451 2810.0 61.03458 2341.0 70.540947 3062.0 70.545273 3243.0 73.197441 2691.0 74.84407 2501.0 79.408524 2438.0 81.034248 2966.0 92.382553 3117.0 93.034897 2806.0 104.29435 3575.0 109.029457 12923.0 120.009613 4310.0 133.001144 3228.0 135.032669 19812.0 136.149429 2721.0 136.219986 3147.0 137.024567 41955.0 153.01918 6483.0 155.035004 4095.0 157.04213 2570.0 169.517136 2741.0 182.03656 2785.0 208.427429 6897.0 308.081177 6307.0 315.040222 6651.0 323.103943 10235.0 324.111786 4729.0 326.033447 14099.0 334.086426 4267.0 342.067566 4893.0 349.107971 16153.0 352.049377 24395.0 354.069702 4787.0 355.037354 76687.0 356.080292 19886.0 359.542542 3256.0 369.052368 34354.0 370.060181 586655.0 384.075348 74707.0 385.083679 165620.0 385.139832 5732.0 400.107208 1813380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105861 PEPMASS=424.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(5-chloro-3-methylpyrazolyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H20ClN3O4/c1-12-9-18(21)24(23-12)15-7-5-14(6-8-15)22-20(25)13-10-16(26-2)19(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,22,25) INCHIAUX=XEMKXRIEXQJZFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105861 SCANS=3427 65.86174 2313.0 71.693176 2689.0 81.095802 2996.0 92.369453 2709.0 133.565781 2323.0 134.699722 2490.0 157.575027 2612.0 166.430344 3065.0 361.09729 2699.0 409.074738 3558.0 424.102844 1345678.0 442.113281 179128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105862 PEPMASS=446.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(5-chloro-3-methylpyrazolyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H20ClN3O4/c1-12-9-18(21)24(23-12)15-7-5-14(6-8-15)22-20(25)13-10-16(26-2)19(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,22,25) INCHIAUX=XEMKXRIEXQJZFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105862 SCANS=3428 52.364422 2146.0 59.726952 2154.0 64.364166 2334.0 66.751091 2246.0 76.465927 2588.0 111.0187 2469.0 136.720215 2457.0 150.932465 2258.0 157.989365 2985.0 208.621307 3880.0 208.640564 5412.0 370.060181 49200.0 384.075928 5227.0 385.084534 12317.0 400.107117 210644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105863 PEPMASS=416.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-5-4-6-11(9-10)21(22,23)24)15-17(30-18(16)25)12-7-2-3-8-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=IOIYKTDJCWZSTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105863 SCANS=3429 50.8727 2757.0 55.577751 2535.0 60.752129 2718.0 60.89817 3011.0 65.998138 721802.0 75.693947 3181.0 83.26767 3018.0 84.791168 2819.0 92.402657 3444.0 98.024719 2262725.0 104.315247 3876.0 117.034691 22913.0 155.934052 3043.0 161.024475 1605150.0 177.286469 3430.0 208.534485 16493.0 340.993378 3059.0 384.049164 181277.0 416.075165 357742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105864 PEPMASS=418.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-5-4-6-11(9-10)21(22,23)24)15-17(30-18(16)25)12-7-2-3-8-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=IOIYKTDJCWZSTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105864 SCANS=3430 58.029079 5090.0 58.93198 3682.0 68.013458 148051.0 73.059303 3593.0 74.096542 3548.0 83.57933 3872.0 95.048866 4033.0 100.039253 555843.0 111.455963 3198.0 113.52372 3535.0 121.028252 208244.0 134.034058 3587.0 136.105423 3652.0 152.096008 3648.0 157.997665 3749.0 162.094925 3030.0 163.038742 634482.0 173.02063 165688.0 179.030228 17396.0 207.02858 29344.0 212.067657 34514.0 214.049149 25890.0 223.0728 3886.0 224.031281 23330.0 227.066147 20277.0 232.058853 16592.0 235.650528 3252.0 240.028732 138002.0 240.056717 4597.0 242.040985 4307.0 243.026505 5808.0 246.035828 7404.0 248.031631 4415.0 251.068085 43215.0 255.060028 4100.0 258.039093 22919.0 266.042206 27318.0 271.054779 5089.0 272.054688 281741.0 297.054993 88294.0 298.044403 15625.0 299.05072 2133235.0 300.057831 4828.0 311.416046 3547.0 317.06134 271775.0 319.056915 2504788.0 338.061737 6817.0 344.052765 5483.0 346.05011 33446.0 358.066833 16488.0 359.052216 8526.0 362.064697 4973.0 364.060455 153153.0 366.055237 67625.0 367.71991 4070.0 368.051178 24911.0 384.066345 51785.0 386.062622 2801489.0 398.080963 13679.0 416.092651 73411.0 418.088684 3019107.0 436.692322 3794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105865 PEPMASS=440.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-5-4-6-11(9-10)21(22,23)24)15-17(30-18(16)25)12-7-2-3-8-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=IOIYKTDJCWZSTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105865 SCANS=3431 70.744751 2750.0 104.308907 2990.0 118.683243 3136.0 122.021049 162211.0 160.642792 3322.0 168.964279 14861.0 204.29213 3074.0 210.836792 6460.0 241.00444 2933.0 299.049072 23407.0 319.055817 29060.0 341.038879 67672.0 408.046234 13591.0 419.51416 22159.0 428.519409 6480.0 438.950745 6538.0 440.070831 4231761.0 458.084167 5096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105866 PEPMASS=833.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-5-4-6-11(9-10)21(22,23)24)15-17(30-18(16)25)12-7-2-3-8-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=IOIYKTDJCWZSTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105866 SCANS=3432 65.998138 789505.0 66.762093 5394.0 89.508743 3610.0 98.024712 1851919.0 100.749519 4115.0 104.313797 4098.0 117.034683 25585.0 121.332352 4104.0 161.024429 1852657.0 211.494507 6727.0 254.841965 5150.0 384.04895 196169.0 416.075348 2353359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105867 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Leucodin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1 INCHIAUX=BJPSSVHNEGMBDQ-NUZBWSBOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105867 SCANS=3433 61.300442 2894.0 67.054741 6645.0 69.033852 147985.0 69.070152 19967.0 73.950974 3699.0 79.054443 13204.0 81.070122 16373.0 83.049408 25083.0 90.538902 2874.0 91.05452 5793.0 92.37101 4349.0 93.033623 4626.0 93.069901 32825.0 95.049263 15984.0 95.08551 21715.0 97.064781 116942.0 104.283203 3281.0 105.069748 30324.0 107.048737 4703.0 107.085381 104911.0 109.064774 18675.0 111.044083 12985.0 117.069481 15444.0 119.049362 3634.0 119.085136 37636.0 119.783234 2683.0 121.064537 32342.0 121.101143 31302.0 123.080009 30453.0 130.542709 3625.0 131.085617 47591.0 133.064835 13175.0 133.101196 35270.0 135.080246 100729.0 135.116867 35208.0 137.059647 3141.0 137.095825 17895.0 143.085312 18535.0 145.064407 24519.0 145.101044 348767.0 147.080383 13259.0 147.116791 20249.0 149.059662 19460.0 149.095856 103943.0 149.132202 72164.0 155.085342 70593.0 157.101898 5426.0 158.072479 63768.0 159.080185 84030.0 159.116425 36732.0 161.096115 28007.0 163.074677 5619.0 163.110916 25578.0 163.147675 21952.0 165.091064 4559.0 167.10675 4510.0 168.091415 4408.0 171.080185 122706.0 172.088287 39977.0 173.095963 1601103.0 173.131363 134139.0 174.103638 35214.0 175.111816 3499.0 177.090302 12424.0 177.126862 32014.0 183.116592 52022.0 186.103485 22176.0 187.111389 15701.0 189.090347 4839.0 189.127014 4229.0 191.10936 23410.0 191.142639 193129.0 201.127014 289490.0 205.121689 4006.0 211.111511 15142.0 219.137512 206654.0 229.121811 90729.0 232.110138 3774.0 247.132401 6095265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105868 PEPMASS=245.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-methoxyphenyl)-1-(2-thienyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2cccs2)cc1 INCHI=InChI=1S/C14H12O2S/c1-16-12-7-4-11(5-8-12)6-9-13(15)14-3-2-10-17-14/h2-10H,1H3/b9-6+ INCHIAUX=VMWUXSVSQGMOLS-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105868 SCANS=3434 52.866409 2282.0 62.56303 2580.0 92.362961 4017.0 104.272636 2654.0 110.989807 453168.0 133.064743 104380.0 137.006149 4107.0 137.059509 10389.0 150.672287 2722.0 161.059555 980042.0 171.079895 2446.0 182.04921 2598.0 194.504547 2449.0 194.607132 2740.0 217.068954 2568.0 227.051636 17560.0 245.062668 2060074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105869 PEPMASS=351.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-{[(3,4-dimethoxyphenyl)carbonylamino]methyl}piperidine-4-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CCN(CN=C(O)c2ccc(OC)c(OC)c2)CC1 INCHI=InChI=1S/C18H26N2O5/c1-4-25-18(22)13-7-9-20(10-8-13)12-19-17(21)14-5-6-15(23-2)16(11-14)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,21) INCHIAUX=ZSGFZAPEVRGUAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105869 SCANS=3435 54.172932 3432.0 54.781818 3580.0 59.69891 3421.0 81.033524 4302.0 96.080391 5197.0 97.088959 20664.0 99.043839 178415.0 104.299782 3251.0 124.075249 4596.0 126.091728 26812.0 127.074966 225091.0 142.085983 454754.0 158.116837 15783.0 165.054962 6153.0 169.545792 18014.0 170.117157 16116755.0 170.69136 18528.0 335.298309 4566.0 351.190674 32233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105870 PEPMASS=373.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-{[(3,4-dimethoxyphenyl)carbonylamino]methyl}piperidine-4-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CCN(CN=C(O)c2ccc(OC)c(OC)c2)CC1 INCHI=InChI=1S/C18H26N2O5/c1-4-25-18(22)13-7-9-20(10-8-13)12-19-17(21)14-5-6-15(23-2)16(11-14)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,21) INCHIAUX=ZSGFZAPEVRGUAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105870 SCANS=3436 64.52317 2846.0 73.738548 2538.0 73.963226 3822.0 75.398727 2906.0 94.955818 3006.0 97.088203 3487.0 99.04377 39927.0 121.390182 3280.0 126.09066 13587.0 127.074959 64178.0 141.301254 2811.0 142.085968 126716.0 142.098083 6686.0 162.483566 2935.0 170.117157 3831879.0 180.099167 50780.0 180.229462 3120.0 192.098694 134663.0 204.062668 103348.0 210.109467 484801.0 216.062714 78558.0 236.906296 3329.0 373.172272 4280611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105871 PEPMASS=385.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 1-{[(3,4-dimethoxyphenyl)carbonylamino]methyl}piperidine-4-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CCN(CN=C(O)c2ccc(OC)c(OC)c2)CC1 INCHI=InChI=1S/C18H26N2O5/c1-4-25-18(22)13-7-9-20(10-8-13)12-19-17(21)14-5-6-15(23-2)16(11-14)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,21) INCHIAUX=ZSGFZAPEVRGUAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105871 SCANS=3437 64.692711 2580.0 87.194237 2175.0 104.306648 2388.0 112.985619 47535.0 146.537018 2415.0 152.838364 2227.0 180.89859 3331.0 180.972763 13117.0 191.820648 2341.0 228.547729 2405.0 231.294479 2518.0 248.958984 20128.0 651.475952 3118.0 732.250183 3026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105872 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105872 SCANS=3438 51.952839 2355.0 55.6143 2443.0 63.023529 21050.0 64.467583 2664.0 65.002983 5025.0 73.95015 2641.0 82.84024 2451.0 87.170326 2585.0 107.013763 16485.0 116.928436 6284.0 143.011169 2853.0 143.050507 26452.0 145.029572 5994.0 151.003769 3319.0 165.071259 4949.0 167.051895 2806.0 171.082245 2889.0 180.056854 4525.0 181.06604 12678.0 185.060181 10348.0 209.061005 48814.0 211.039368 10941.0 211.08313 2596.0 225.056458 4413.0 252.000839 4189.0 253.050858 4270460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105873 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105873 SCANS=3439 57.264339 3958.0 66.467667 3240.0 66.734863 4529.0 67.017998 5851.0 68.997879 3532.0 74.096413 3133.0 103.053993 9350.0 104.272774 5429.0 105.033699 7191.0 129.033386 15957.0 136.197357 6185.0 147.043564 5839.0 153.017776 89339.0 171.029465 4549.0 187.075272 4724.0 209.058609 8587.0 213.053665 4335.0 213.142456 4731.0 231.063416 7231.0 253.993851 5415.0 254.055939 15666.0 255.064667 21712640.0 256.117035 7809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105874 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105874 SCANS=3440 51.188141 7249.0 57.510071 6745.0 58.86842 7034.0 63.023659 297819.0 65.002968 152856.0 68.140198 7694.0 79.018883 9137.0 83.013313 9627.0 89.003082 27781.0 92.406349 9540.0 107.013939 345039.0 107.443108 8014.0 119.050667 30984.0 121.029701 30682.0 143.05011 327408.0 145.030029 125724.0 148.016998 27763.0 151.003357 103430.0 153.070908 35743.0 157.06723 8058.0 165.070938 112635.0 167.05098 71030.0 171.082199 31630.0 180.057358 126009.0 181.065872 175854.0 183.045181 39161.0 185.060959 169644.0 187.039581 69182.0 197.060883 17887.0 208.053665 16626.0 209.06102 869009.0 211.039841 173919.0 225.055603 93501.0 251.997131 10539.0 252.042999 46108.0 253.050781 55010972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105875 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105875 SCANS=3441 50.160721 2124.0 53.73457 2053.0 56.84837 2340.0 58.253639 2353.0 58.36993 2073.0 74.138771 2388.0 104.304352 3053.0 119.963753 2523.0 138.088928 45153.0 153.017899 11214.0 255.065018 2008387.0 255.167297 346550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105876 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105876 SCANS=3442 77.435287 2376.0 77.925713 2569.0 78.112122 2519.0 84.121887 2277.0 118.653557 3818.0 147.704926 2654.0 176.40538 2605.0 253.050552 94822.0 253.078995 4495.0 484.001495 2750.0 769.016296 2778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105877 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105877 SCANS=3443 50.636921 2395.0 56.962971 2065.0 73.978493 2679.0 82.424461 3297.0 110.137398 2331.0 219.527054 2490.0 253.051086 31948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105878 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4-ethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C16H15NO4/c1-2-19-13-6-4-12(5-7-13)17-16(18)11-3-8-14-15(9-11)21-10-20-14/h3-9H,2,10H2,1H3,(H,17,18) INCHIAUX=HONCWUVXYYRGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105878 SCANS=3444 50.271671 9949.0 55.01852 8934.0 55.895809 6153.0 56.935261 10060.0 62.491581 6693.0 63.023621 8160.0 65.03891 88431.0 68.997513 32391.0 73.169403 7366.0 81.033798 31684.0 82.407013 7217.0 92.394341 8318.0 93.033569 321157.0 95.013268 17444.0 95.049217 862661.0 98.348717 7299.0 108.044327 1596431.0 111.035538 17371.0 111.043991 351017.0 121.029259 12864.0 123.043983 2122011.0 135.043472 17019.0 136.039749 133431.0 136.075684 6433301.0 149.023254 16881860.0 150.02655 31021.0 150.972794 6994.0 164.07045 1096896.0 176.071304 14483.0 194.36705 8444.0 209.061783 30474.0 244.114792 9865.0 245.118378 38815.0 254.079987 11238.0 257.068085 48346.0 258.075531 10881.0 268.096863 47186.0 284.856628 16032.0 286.106995 41144968.0 287.366547 15604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105879 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4-ethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C16H15NO4/c1-2-19-13-6-4-12(5-7-13)17-16(18)11-3-8-14-15(9-11)21-10-20-14/h3-9H,2,10H2,1H3,(H,17,18) INCHIAUX=HONCWUVXYYRGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105879 SCANS=3445 51.042622 2269.0 57.89938 2533.0 66.75119 2801.0 77.09581 2894.0 87.092033 3482.0 98.067963 2644.0 128.775131 2559.0 173.880524 2833.0 183.314743 2706.0 201.884918 2325.0 211.744492 3376.0 242.685226 2727.0 297.124298 4544.0 308.088959 3207617.0 326.100006 29583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105880 PEPMASS=462.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C25H32ClNO5/c1-6-7-8-9-32-24(30)20-14(2)27-17-12-25(3,4)13-18(28)22(17)21(20)15-10-16(26)23(29)19(11-15)31-5/h10-11,21,27,29H,6-9,12-13H2,1-5H3 INCHIAUX=VQKXXLNUNPXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105880 SCANS=3446 58.449059 2851.0 58.508179 3155.0 70.933708 3814.0 73.955452 3434.0 75.598717 3742.0 104.286583 3940.0 118.675056 3003.0 154.227753 3096.0 178.049469 26646.0 189.116486 4743.0 194.439163 3259.0 216.101913 13715.0 217.193924 3459.0 234.11203 1707358.0 259.955658 3564.0 304.190033 3889938.0 359.091156 3869.0 374.11441 95052.0 449.65387 3272.0 462.202789 313897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105881 PEPMASS=460.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C25H32ClNO5/c1-6-7-8-9-32-24(30)20-14(2)27-17-12-25(3,4)13-18(28)22(17)21(20)15-10-16(26)23(29)19(11-15)31-5/h10-11,21,27,29H,6-9,12-13H2,1-5H3 INCHIAUX=VQKXXLNUNPXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105881 SCANS=3447 53.86412 2886.0 66.749908 3166.0 82.407303 3733.0 104.296959 3021.0 107.296913 2969.0 109.791649 3187.0 134.595322 3015.0 136.403854 2891.0 141.982635 806441.0 157.005997 218721.0 157.978455 3206.0 170.097214 5903.0 188.107773 25970.0 190.087708 4322.0 208.135193 3978.0 214.087585 6200.0 216.066406 16634.0 220.134476 4146.0 231.089066 12780.0 232.098206 3537.0 260.165955 4291.0 284.165802 11488.0 286.143616 13510.0 293.105988 4500.0 294.077698 3323.0 302.176117 342613.0 321.101074 18464.0 330.089691 5889.0 336.122406 3785.0 340.07724 3410.0 342.053345 19934.0 355.982208 4932.0 357.07782 4775.0 372.102539 30283.0 381.453186 3272.0 383.447144 3510.0 426.398254 3447.0 445.170319 4078.0 460.18988 2778217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105882 PEPMASS=484.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C25H32ClNO5/c1-6-7-8-9-32-24(30)20-14(2)27-17-12-25(3,4)13-18(28)22(17)21(20)15-10-16(26)23(29)19(11-15)31-5/h10-11,21,27,29H,6-9,12-13H2,1-5H3 INCHIAUX=VQKXXLNUNPXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105882 SCANS=3448 56.416908 2704.0 59.07135 2931.0 100.977791 2625.0 104.282303 3061.0 134.221024 2733.0 157.966827 3953.0 162.649109 3145.0 210.017227 6537.0 484.185547 3327134.0 502.197296 25674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105883 PEPMASS=506.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C25H32ClNO5/c1-6-7-8-9-32-24(30)20-14(2)27-17-12-25(3,4)13-18(28)22(17)21(20)15-10-16(26)23(29)19(11-15)31-5/h10-11,21,27,29H,6-9,12-13H2,1-5H3 INCHIAUX=VQKXXLNUNPXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105883 SCANS=3449 73.955818 2475.0 83.890747 2319.0 87.085403 2828.0 92.384857 2899.0 141.982117 22933.0 149.803375 2554.0 157.006317 2428.0 187.836578 3074.0 206.53598 2734.0 302.176147 19573.0 331.8703 3063.0 355.56015 3184.0 460.19043 127485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105884 PEPMASS=367.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2,3-dimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(OC)c2OC)N1 INCHI=InChI=1S/C21H22N2O4/c1-25-17-10-6-8-13(20(17)26-2)18-19-14(11-16(23-18)21(24)27-3)12-7-4-5-9-15(12)22-19/h4-10,16,18,22-23H,11H2,1-3H3 INCHIAUX=CTXHTRWRNKBGGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105884 SCANS=3450 55.50227 21403.0 60.044991 36148.0 73.957733 34276.0 75.044167 29215.0 79.878822 22710.0 82.79097 25302.0 88.03463 52822.0 88.039413 1407504.0 121.064667 25327.0 130.065033 897736.0 136.051926 273693.0 137.059723 126076.0 142.065292 147169.0 143.073593 105994.0 144.080658 23002198.0 149.060059 40504.0 151.062225 58312.0 151.074966 800822.0 158.095779 30869.0 160.075363 1385099.0 166.086029 1616647.0 170.059738 96797.0 178.086594 124074.0 191.057617 117791.0 202.086014 796401.0 202.105927 41097.0 204.08139 63467.0 205.087692 46598.0 206.08075 266038.0 206.099182 37581.0 217.088043 359063.0 218.096024 188434.0 220.074722 29797.0 220.110474 210447.0 232.075272 105295.0 233.083115 503759.0 234.09079 224639.0 235.100891 29284.0 236.107758 96050.0 238.106796 645016.0 238.311005 36031.0 247.098618 225198.0 248.1064 3120802.0 249.114334 2344371.0 250.085449 606733.0 253.123505 31973.0 263.103394 38775.0 264.101105 973823.0 265.109436 1301010.0 266.117065 1385295.0 278.116943 394690.0 279.125671 164786.0 280.13266 58996936.0 281.126282 94413.0 290.11676 39767.0 307.143707 143249.0 318.111359 42694.0 335.137909 314666.0 350.143921 79995.0 367.16449 38846836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105885 PEPMASS=389.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2,3-dimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(OC)c2OC)N1 INCHI=InChI=1S/C21H22N2O4/c1-25-17-10-6-8-13(20(17)26-2)18-19-14(11-16(23-18)21(24)27-3)12-7-4-5-9-15(12)22-19/h4-10,16,18,22-23H,11H2,1-3H3 INCHIAUX=CTXHTRWRNKBGGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105885 SCANS=3451 60.118469 2797.0 79.441277 2745.0 92.37468 3758.0 105.337097 2864.0 110.02121 489765.0 118.654602 3519.0 174.873337 2934.0 266.181732 3121.0 302.114563 199223.0 330.059814 2953.0 330.130219 3409.0 336.501923 3602.0 374.125244 4205.0 389.146545 4715235.0 391.035492 3141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105886 PEPMASS=473.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(4-methylphenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(COc2ccc(C3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 INCHI=InChI=1S/C29H29ClN2O2/c1-18-8-10-19(11-9-18)17-34-26-13-12-20(14-21(26)30)28-27-24(15-29(2,3)16-25(27)33)31-22-6-4-5-7-23(22)32-28/h4-14,28,31-32H,15-17H2,1-3H3 INCHIAUX=OMYBJJMORUOHHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105886 SCANS=3452 51.714111 3698.0 53.039139 4155.0 62.386879 3407.0 63.160568 3188.0 79.054573 53689.0 81.470642 3573.0 83.049362 45676.0 91.710983 3608.0 92.37841 5041.0 103.054222 28439.0 105.069817 2774317.0 118.100647 4450.0 124.887978 3449.0 132.068222 8680.0 133.075729 26276.0 151.392227 3695.0 157.075256 8162.0 159.091339 4454.0 173.107178 16933.0 185.070389 79535.0 203.794464 4285.0 211.122345 6558.0 215.117859 53874.0 223.123093 5769.0 241.133057 7214604.0 333.153412 3833.0 348.749329 3617.0 367.119751 7934.0 368.125854 8168.0 369.13504 62369.0 421.558197 4104.0 437.22171 34271.0 456.168365 8329.0 473.19809 3196923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105887 PEPMASS=471.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(4-methylphenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(COc2ccc(C3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 INCHI=InChI=1S/C29H29ClN2O2/c1-18-8-10-19(11-9-18)17-34-26-13-12-20(14-21(26)30)28-27-24(15-29(2,3)16-25(27)33)31-22-6-4-5-7-23(22)32-28/h4-14,28,31-32H,15-17H2,1-3H3 INCHIAUX=OMYBJJMORUOHHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105887 SCANS=3453 66.028969 2825.0 69.148941 2263.0 73.970078 3446.0 82.417412 2840.0 94.157913 2494.0 113.185173 2822.0 119.565857 2694.0 123.686462 2523.0 126.995552 153468.0 131.061859 5101.0 145.040359 4480.0 145.126663 2843.0 154.990372 27699.0 166.84581 2439.0 211.08812 13263.0 211.12381 3260.0 226.111008 48304.0 235.053467 17552.0 239.119141 240893.0 281.050629 2690.0 309.042816 6013.0 315.1138 9588.0 329.130157 19171.0 333.08017 210999.0 347.09613 11950.0 348.102844 32276.0 349.112579 10192.0 352.098206 2677.0 365.106506 17547.0 366.113434 28559.0 366.979614 14062.0 367.121948 5921.0 380.092804 47777.0 386.98465 4764.0 430.975037 4525.0 450.980621 4388.0 453.174866 19338.0 470.982697 34895.0 471.184479 998974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105888 PEPMASS=495.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(4-methylphenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(COc2ccc(C3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 INCHI=InChI=1S/C29H29ClN2O2/c1-18-8-10-19(11-9-18)17-34-26-13-12-20(14-21(26)30)28-27-24(15-29(2,3)16-25(27)33)31-22-6-4-5-7-23(22)32-28/h4-14,28,31-32H,15-17H2,1-3H3 INCHIAUX=OMYBJJMORUOHHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105888 SCANS=3454 51.019279 2516.0 83.049477 4022.0 92.375648 3492.0 96.145477 3042.0 104.283653 4869.0 105.069542 5563.0 125.894989 2841.0 187.330078 3040.0 211.656464 2889.0 239.117371 11940.0 241.133163 14292.0 241.844589 3456.0 263.115112 36969.0 306.052277 4493.0 332.153625 4430.0 333.039307 6739.0 333.158691 19518.0 342.132172 11958.0 358.12854 5029.0 375.084717 3674.0 389.102203 218660.0 390.109711 4422.0 437.221771 25138.0 495.180176 2892598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105889 PEPMASS=507.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(4-methylphenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(COc2ccc(C3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 INCHI=InChI=1S/C29H29ClN2O2/c1-18-8-10-19(11-9-18)17-34-26-13-12-20(14-21(26)30)28-27-24(15-29(2,3)16-25(27)33)31-22-6-4-5-7-23(22)32-28/h4-14,28,31-32H,15-17H2,1-3H3 INCHIAUX=OMYBJJMORUOHHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105889 SCANS=3455 80.474747 2711.0 82.409119 2254.0 104.306953 2747.0 106.570259 2360.0 121.692177 2283.0 126.995689 15461.0 130.645767 2670.0 226.110779 5348.0 230.985764 4402.0 239.119614 25807.0 242.986343 6061.0 260.471771 2769.0 266.411469 2486.0 309.04422 3085.0 333.079712 21185.0 354.98172 2696.0 370.891632 2961.0 442.973114 21909.0 466.975372 9803.0 471.184082 227933.0 486.97757 3318.0 495.37146 3016.0 506.979279 56158.0 507.161011 65667.0 589.795471 3063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105890 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hyoscyamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1 INCHIAUX=RKUNBYITZUJHSG-LGGPCSOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105890 SCANS=3456 57.057861 5396.0 64.46463 3612.0 67.054413 33924.0 70.065643 17908.0 70.782288 3489.0 77.957809 3903.0 79.054428 5518.0 82.065422 36144.0 83.073303 16123.0 84.086922 3442.0 91.054314 72981.0 92.383217 3835.0 93.069923 945920.0 95.085373 39323.0 96.080727 29215.0 98.096329 17398.0 107.085426 3742.0 121.063957 37203.0 124.111992 4372352.0 125.119743 70224.0 142.12236 49584.0 157.109024 15001.0 214.158295 16363.0 259.15799 5712.0 260.164215 105220.0 290.174347 16885582.0 291.452057 4827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105891 PEPMASS=361.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-(3-chlorophenyl)piperazinyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C19H21ClN2O3/c1-24-17-7-6-14(12-18(17)25-2)19(23)22-10-8-21(9-11-22)16-5-3-4-15(20)13-16/h3-7,12-13H,8-11H2,1-2H3 INCHIAUX=YCYDTOHNEMETIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105891 SCANS=3457 54.470829 2572.0 55.096981 2434.0 58.570671 2201.0 63.17371 2307.0 79.054497 4018.0 109.028084 3672.0 126.030609 4966.0 144.51178 2945.0 155.069702 3674.0 165.054596 2038379.0 177.536728 2752.0 232.281189 2490.0 343.122833 4674.0 352.991516 2638.0 361.130066 181666.0 361.19397 12413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105892 PEPMASS=383.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-(3-chlorophenyl)piperazinyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C19H21ClN2O3/c1-24-17-7-6-14(12-18(17)25-2)19(23)22-10-8-21(9-11-22)16-5-3-4-15(20)13-16/h3-7,12-13H,8-11H2,1-2H3 INCHIAUX=YCYDTOHNEMETIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105892 SCANS=3458 61.985641 2196.0 83.578102 2384.0 87.007797 2177.0 93.141212 2652.0 121.422234 2215.0 128.647614 2489.0 132.381927 2110.0 142.600983 2480.0 167.610748 2466.0 359.825043 2658.0 383.112793 554175.0 401.121948 4401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105893 PEPMASS=398.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-10-13(22-18(27-10)12-7-5-6-8-14(12)26-4)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=BSVSUGNFDMUUNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105893 SCANS=3459 51.295349 3334.0 69.033539 3847.0 85.017433 3556.0 91.05423 5960.0 91.64167 3186.0 92.366707 4466.0 105.069672 20043.0 107.049072 47475.0 118.064369 3565.0 129.06958 3835.0 131.049377 29855.0 132.056656 16413.0 133.064758 19235.0 134.059891 334274.0 145.064636 4839.0 158.059402 4108.0 159.068329 6597.0 160.075546 150894.0 172.075485 16561.0 187.062668 4457.0 197.048462 6880.0 201.345551 4780.0 202.086029 6468449.0 202.830551 5020.0 212.29776 3515.0 243.112854 6743.0 380.118591 24520.0 398.127228 1912082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105894 PEPMASS=415.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-10-13(22-18(27-10)12-7-5-6-8-14(12)26-4)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=BSVSUGNFDMUUNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105894 SCANS=3460 51.457512 3974.0 56.049961 20618.0 58.065231 4294.0 60.030739 3424.0 68.267761 3506.0 83.06057 559355.0 84.068314 41878.0 85.076202 61909.0 95.427757 3100.0 97.069443 6573.0 97.076073 145335.0 99.09137 4276.0 103.523407 3452.0 107.029404 3755.0 118.639862 4402.0 135.043961 15544.0 136.047134 6407.0 139.006073 3421.0 142.56575 3773.0 143.005737 4331429.0 143.448837 4144.0 159.080215 23067.0 160.241272 3874.0 168.056915 5928.0 177.115433 35219.0 184.031296 4943.0 186.047974 99931.0 187.074707 6991.0 188.083115 14326.0 193.11351 45720.0 198.04892 5920.0 201.089157 4896.0 202.084869 5777.0 202.121902 6705.0 203.089249 4214.0 207.068222 17086.0 208.076752 7248.0 210.091278 5186.0 216.101822 16023.0 217.109009 23295.0 218.080704 7896.0 219.083893 8436.0 225.05777 4076.0 227.074097 19731.0 228.100876 29654.0 229.109421 6276.0 230.11705 191322.0 242.114883 4424.0 243.149063 8442.0 254.116379 7314.0 271.143463 162068.0 272.151428 151590.0 272.183594 7130.0 281.070892 4394.0 282.070404 5586.0 301.077148 7744.0 395.152832 30961.0 412.982452 5285.0 415.157471 7720690.0 417.352173 5460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105895 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-10-13(22-18(27-10)12-7-5-6-8-14(12)26-4)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=BSVSUGNFDMUUNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105895 SCANS=3461 82.406219 3042.0 88.452133 2359.0 92.384933 3547.0 118.665573 3046.0 126.603813 2683.0 163.062439 4144.0 193.01886 3883.0 194.026413 449574.0 195.034012 72815.0 209.050049 20352.0 287.745605 2650.0 396.113342 225461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105896 PEPMASS=303.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-ethyl(1,3,4-thiadiazol-2-yl))-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)CN2CCc3ccccc3C2)s1 INCHI=InChI=1S/C15H18N4OS/c1-2-14-17-18-15(21-14)16-13(20)10-19-8-7-11-5-3-4-6-12(11)9-19/h3-6H,2,7-10H2,1H3,(H,16,18,20) INCHIAUX=BMKFGEHXCWEXBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105896 SCANS=3462 68.3592 3416.0 72.340637 3643.0 84.566872 3789.0 84.959801 13563.0 91.054573 3368.0 105.069893 4367.0 117.069733 24477.0 118.638786 4016.0 119.085419 17400.0 129.069061 12542.0 130.043259 181780.0 131.072861 15602.0 134.096146 4123.0 140.888123 2740.0 142.042419 3965.0 144.081421 6404.0 145.64003 4300.0 146.096329 7681143.0 146.555069 5580.0 159.065033 17320.0 170.037842 18736.0 172.075058 7304.0 174.091263 147800.0 238.871735 5341.0 256.88266 28149.0 303.126892 6023616.0 304.497803 3919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105897 PEPMASS=325.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-ethyl(1,3,4-thiadiazol-2-yl))-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)CN2CCc3ccccc3C2)s1 INCHI=InChI=1S/C15H18N4OS/c1-2-14-17-18-15(21-14)16-13(20)10-19-8-7-11-5-3-4-6-12(11)9-19/h3-6H,2,7-10H2,1H3,(H,16,18,20) INCHIAUX=BMKFGEHXCWEXBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105897 SCANS=3463 84.896843 3008.0 90.121384 2839.0 91.679138 2492.0 92.365677 3176.0 95.130157 2430.0 104.270844 4279.0 118.635277 2302.0 123.116257 2380.0 146.096481 41582.0 152.025665 12043.0 188.565231 2448.0 192.019958 9218.0 196.073715 4515.0 325.108826 2777111.0 343.12088 18829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105898 PEPMASS=301.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(5-ethyl(1,3,4-thiadiazol-2-yl))-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)CN2CCc3ccccc3C2)s1 INCHI=InChI=1S/C15H18N4OS/c1-2-14-17-18-15(21-14)16-13(20)10-19-8-7-11-5-3-4-6-12(11)9-19/h3-6H,2,7-10H2,1H3,(H,16,18,20) INCHIAUX=BMKFGEHXCWEXBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105898 SCANS=3464 75.563919 2173.0 104.288757 2668.0 122.200142 2118.0 128.028778 26339.0 164.927277 13164.0 214.098404 117564.0 223.316772 2408.0 256.01535 2355.0 263.538757 2593.0 301.11264 258847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105899 PEPMASS=254.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 2-methylpropanoate, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)OCC1CCC[N+]2(C)CCCCC12 INCHI=InChI=1S/C15H28NO2/c1-12(2)15(17)18-11-13-7-6-10-16(3)9-5-4-8-14(13)16/h12-14H,4-11H2,1-3H3/q+1 INCHIAUX=QTBUEOOGFWZGDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105899 SCANS=3465 50.522861 3489.0 58.065571 42300.0 66.256828 4752.0 70.065407 6672.0 89.822304 5861.0 93.070137 6782.0 95.854568 3802.0 98.096916 8571.0 109.10125 5483.0 110.097137 9831.0 127.495369 4762.0 127.544548 4730.0 136.205048 5965.0 136.752701 4834.0 151.136398 5005.0 152.143295 17661.0 162.94931 7367.0 165.938232 47412.0 166.158844 1465278.0 182.153854 7331.0 183.948853 25867.0 253.16922 52045.0 254.211044 37006760.0 255.259628 52336.0 255.293579 13619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105900 PEPMASS=428.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]ph enyl}carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)n1 INCHI=InChI=1S/C22H22ClN3O2S/c1-3-4-17-12-20(27)26-22(25-17)29-13-15-6-8-16(9-7-15)21(28)24-18-10-5-14(2)19(23)11-18/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,26,27) INCHIAUX=IOGGGQLWDSFMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105900 SCANS=3466 65.039482 2827.0 66.046692 5169.0 73.944382 4289.0 89.03891 4451.0 91.054176 5695.0 92.364807 3779.0 106.064751 11625.0 118.041206 302282.0 119.049118 894355.0 141.010239 3753.0 145.338196 3098.0 148.021561 28013.0 149.005508 63768.0 154.032028 4721.0 155.081482 5100.0 166.004791 3388.0 194.096115 24154.0 195.104141 5884.0 198.078964 6295.0 203.0616 3934.0 215.061172 3388.0 222.090881 5084.0 223.101212 4127.0 225.101883 3641.0 226.109848 52233.0 230.073074 76428.0 230.100357 9144.0 231.057693 7239.0 245.074402 7709.0 249.069351 6075.0 254.104568 46100.0 258.067657 565734.0 259.089569 173695.0 262.062653 5907.0 263.085419 4557.0 272.029541 5472.0 273.068359 16359.0 287.08432 728660.0 291.07901 93155.0 299.092499 22799.0 305.094727 713345.0 377.129303 4307.0 383.200562 13939.0 410.109131 31162.0 428.118622 2461568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105901 PEPMASS=426.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]ph enyl}carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)n1 INCHI=InChI=1S/C22H22ClN3O2S/c1-3-4-17-12-20(27)26-22(25-17)29-13-15-6-8-16(9-7-15)21(28)24-18-10-5-14(2)19(23)11-18/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,26,27) INCHIAUX=IOGGGQLWDSFMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105901 SCANS=3467 60.53693 3188.0 66.741348 3403.0 92.378502 3130.0 98.423027 3573.0 104.284737 4105.0 135.057098 5862.0 136.202866 3186.0 137.006454 3494.0 137.072098 55003.0 140.004761 7091.0 148.7146 3206.0 157.960815 3743.0 168.036179 28311.0 169.044281 198868.0 181.043915 12432.0 193.866837 3055.0 208.392426 5371.0 208.413803 6901.0 216.085083 3870.0 225.103455 79685.0 236.107925 3954.0 237.111359 14202.0 259.091248 16733.0 274.010345 30921.0 275.018433 24709.0 288.025146 159248.0 290.040863 26883.0 314.029297 12080.0 379.180389 6922.0 380.185272 230987.0 383.099487 36211.0 392.117554 490141.0 393.125 19289.0 405.981598 12359.0 425.09906 4186.0 426.105347 3085729.0 640.577576 3327.0 831.166382 3026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105902 PEPMASS=450.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]ph enyl}carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)n1 INCHI=InChI=1S/C22H22ClN3O2S/c1-3-4-17-12-20(27)26-22(25-17)29-13-15-6-8-16(9-7-15)21(28)24-18-10-5-14(2)19(23)11-18/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,26,27) INCHIAUX=IOGGGQLWDSFMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105902 SCANS=3468 53.77681 3257.0 54.28511 3330.0 72.480392 3213.0 73.938499 3203.0 99.432358 2915.0 104.263237 4126.0 106.626808 3149.0 118.633423 3787.0 119.048782 5236.0 119.848213 3346.0 131.594986 3037.0 150.488113 3463.0 159.053101 12598.0 161.068634 43325.0 164.001129 16328.0 192.032639 14050.0 208.375824 3199.0 208.608765 10762.0 208.629684 3789.0 312.020782 18098.0 314.037079 18986.0 447.621338 6125.0 449.591431 31237.0 450.100677 6475407.0 452.601288 4094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105903 PEPMASS=853.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]ph enyl}carboxamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)n1 INCHI=InChI=1S/C22H22ClN3O2S/c1-3-4-17-12-20(27)26-22(25-17)29-13-15-6-8-16(9-7-15)21(28)24-18-10-5-14(2)19(23)11-18/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,26,27) INCHIAUX=IOGGGQLWDSFMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105903 SCANS=3469 65.007553 4134.0 66.74044 3722.0 67.610641 3317.0 70.74855 3739.0 82.693878 4178.0 92.376091 5944.0 93.947594 3912.0 95.227448 3685.0 104.284492 4998.0 115.019577 3614.0 137.071945 39224.0 140.005356 5370.0 140.380951 3757.0 168.036453 27240.0 169.043808 139880.0 172.756592 4342.0 181.043777 4658.0 220.626312 5007.0 225.103088 50633.0 259.090424 5145.0 274.009552 6497.0 275.019318 15575.0 288.024719 122195.0 290.042145 17593.0 383.100159 30409.0 392.117493 320190.0 393.120972 13059.0 426.105225 2843425.0 593.019165 4439.0 853.220947 7685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105904 PEPMASS=461.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,3-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1OC INCHI=InChI=1S/C27H25ClN2O3/c1-32-24-9-5-6-19(27(24)33-2)26-25-22(29-20-7-3-4-8-21(20)30-26)14-17(15-23(25)31)16-10-12-18(28)13-11-16/h3-13,17,26,29-30H,14-15H2,1-2H3 INCHIAUX=DLADOAYNOOCYAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105904 SCANS=3470 51.337181 33219.0 71.640053 37648.0 82.414742 46310.0 85.77449 40121.0 104.304428 44031.0 118.678551 51853.0 119.060638 80790.0 125.014618 87322.0 131.059952 75505.0 133.075821 844825.0 137.059738 57432.0 147.126602 47894.0 149.014832 59497.0 157.075684 2523531.0 157.090286 89376.0 163.03038 67521.0 165.009964 999511.0 173.465881 50314.0 174.077621 48079.0 183.0737 76406.0 183.091232 858491.0 185.070526 9525469.0 191.070175 178082.0 198.079117 200999.0 211.085983 1585377.0 212.258545 58414.0 215.067123 55806.0 218.699738 48588.0 252.113495 56009.0 255.066528 265046.0 256.064728 54478.0 272.057129 60002.0 281.082977 227571.0 287.084595 429630.0 287.115448 57162.0 288.123047 84146.0 297.077606 820814.0 305.082977 195374.0 322.09021 56992.0 323.093567 169230800.0 329.093475 213472.0 429.132599 179748.0 461.161346 76130920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105905 PEPMASS=459.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,3-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1OC INCHI=InChI=1S/C27H25ClN2O3/c1-32-24-9-5-6-19(27(24)33-2)26-25-22(29-20-7-3-4-8-21(20)30-26)14-17(15-23(25)31)16-10-12-18(28)13-11-16/h3-13,17,26,29-30H,14-15H2,1-2H3 INCHIAUX=DLADOAYNOOCYAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105905 SCANS=3471 61.53521 4101.0 68.995323 5066.0 75.174797 4315.0 92.050194 22262.0 92.393021 4885.0 97.277237 3429.0 108.021294 35507.0 109.029457 9626.0 111.00058 60816.0 117.045639 84165.0 121.028923 7666.0 122.037468 9011.0 123.04496 51839.0 125.016098 19783.0 130.053574 7516.0 131.061356 913603.0 136.052673 6894.0 139.268967 3784.0 143.061371 83059.0 145.04068 370889.0 145.076981 20729.0 154.990799 9176.0 162.043808 31871.0 163.051361 108486.0 167.02713 7498.0 167.061295 84065.0 168.042755 6114.0 176.047653 49887.0 177.010971 6240.0 183.056259 7198.0 191.071228 33448.0 193.076782 29685.0 195.055634 18702.0 205.079971 4224.0 217.076736 16957.0 223.087448 6579.0 232.06485 5565.0 234.550659 4968.0 245.073532 6820.0 246.080276 16566.0 253.053955 67041.0 260.096832 4034.0 261.06778 7558.0 261.102905 16366.0 263.082611 7406.0 264.04538 98483.0 265.054016 24120.0 267.068634 145554.0 269.071899 4754.0 270.07962 32217.0 273.068085 20495.0 273.099457 4319.0 274.074341 16863.0 275.082947 23477.0 277.053864 113182.0 277.092224 8081.0 279.06839 21419.0 279.113068 17122.0 281.082428 6936.0 282.045685 8453.0 282.079468 133358.0 283.055115 7811.0 283.087646 109351.0 284.097382 5965.0 286.074615 20523.0 287.08255 25513.0 288.050262 5322.0 288.090973 25070.0 289.099518 6272.0 290.061188 87960.0 291.069885 72948.0 293.04895 6828.0 294.044495 7405.0 295.064911 19076.0 297.073181 6491.0 297.102936 134958.0 298.040131 20551.0 299.047302 27169.0 299.082916 35181.0 300.090759 6622.0 301.097931 55142.0 303.069092 327241.0 304.082306 7190.0 304.982697 8542.0 305.040833 26183.0 305.088287 7531.0 306.045776 27112.0 307.064575 60422.0 308.071899 79122.0 309.069153 6319.0 313.063721 33624.0 314.10553 145729.0 315.111359 15883.0 319.033752 38183.0 319.105499 6113.0 320.051208 37639.0 321.079193 231640.0 321.123047 7534.0 329.129669 41398.0 334.062531 35139.0 354.979675 107689.0 358.110291 14480.0 362.107178 5025.0 367.097198 6669.0 373.095703 57091.0 374.984985 55706.0 377.082916 17228.0 379.103851 27566.0 380.071716 5970.0 390.099243 43017.0 392.072784 7842.0 393.079803 189054.0 394.087524 396754.0 395.095581 352101.0 396.06781 17789.0 397.113525 5963.0 407.094543 6185.0 408.108368 26739.0 409.111145 694828.0 411.089661 259983.0 412.095703 40948.0 413.106079 22336.0 418.973938 15809.0 424.097809 9759.0 425.105896 29722.0 426.113953 124647.0 426.17215 7711.0 427.121307 381217.0 429.094666 7943.0 438.984314 5477.0 439.121338 19046.0 441.137329 1823053.0 444.124603 17288.0 455.11441 24644.0 456.576294 6006.0 459.148132 12428188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105906 PEPMASS=483.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,3-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1OC INCHI=InChI=1S/C27H25ClN2O3/c1-32-24-9-5-6-19(27(24)33-2)26-25-22(29-20-7-3-4-8-21(20)30-26)14-17(15-23(25)31)16-10-12-18(28)13-11-16/h3-13,17,26,29-30H,14-15H2,1-2H3 INCHIAUX=DLADOAYNOOCYAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105906 SCANS=3472 66.767593 4156.0 69.528442 3739.0 81.624672 4813.0 88.283302 4149.0 101.000847 3896.0 102.98893 3766.0 154.049957 4389.0 155.63414 3669.0 157.991272 4602.0 161.044388 4875.0 188.175613 3655.0 192.759872 4106.0 303.19989 7837.0 332.067596 70686.0 345.076263 102983.0 351.074646 43181.0 429.140717 29444.0 451.117065 96044.0 453.134796 36416.0 468.121124 20878.0 469.129181 27212.0 480.404846 4734.0 483.143555 16239343.0 501.152405 16548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105907 PEPMASS=495.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,3-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1OC INCHI=InChI=1S/C27H25ClN2O3/c1-32-24-9-5-6-19(27(24)33-2)26-25-22(29-20-7-3-4-8-21(20)30-26)14-17(15-23(25)31)16-10-12-18(28)13-11-16/h3-13,17,26,29-30H,14-15H2,1-2H3 INCHIAUX=DLADOAYNOOCYAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105907 SCANS=3473 50.197189 2647.0 68.701462 2360.0 90.444099 2556.0 112.985359 10339.0 131.061554 12965.0 138.837158 2780.0 154.973251 3306.0 168.989441 2859.0 208.255493 12361.0 216.661758 2447.0 222.96167 3435.0 290.949036 4421.0 394.087921 4445.0 409.109436 3436.0 441.136047 12760.0 459.147644 261893.0 494.984192 4386.0 495.124451 27190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105908 PEPMASS=157.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(dimethylamino)-2H,4H-1,2,4-triazine-3,5-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1nnc(O)nc1O INCHI=InChI=1S/C5H8N4O2/c1-9(2)3-4(10)6-5(11)8-7-3/h1-2H3,(H2,6,8,10,11) INCHIAUX=WFGXRCYNKCGOPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105908 SCANS=3474 53.939491 25901.0 55.745029 2877.0 56.965309 38382.0 57.045311 12919.0 59.125969 2590.0 68.963257 3228.0 69.992729 18962.0 70.942253 2826.0 71.024406 3739.0 71.060753 299481.0 74.931213 10876.0 74.937927 74993.0 84.044647 16285.0 86.071503 682639.0 86.973167 5598.0 87.019119 3278.0 87.944473 3008.0 88.824127 2560.0 88.952339 3094.0 92.948067 29843.0 97.991386 17910.0 101.070976 12793.0 101.081947 3552.0 105.955101 3550.0 110.958458 2676.0 112.050507 309604.0 113.963364 4767.0 114.053596 24778.0 114.066116 20123.0 115.964043 379913.0 116.001984 6656.0 116.023064 3546.0 116.971603 5557.0 121.950218 3442.0 123.965736 4934.0 125.028664 28835.0 126.955208 46274.0 129.076996 308997.0 129.219681 2975.0 133.95018 35017.0 133.974548 115040.0 139.061951 3610.0 141.04071 4121.0 142.048523 460826.0 144.965912 25414.0 151.960617 18409.0 155.05629 29150.0 155.974228 6028.0 157.071945 4609877.0 201.088074 3720.0 204.055756 2777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105909 PEPMASS=156.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(dimethylamino)-2H,4H-1,2,4-triazine-3,5-dione CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1nnc(O)nc1O INCHI=InChI=1S/C5H8N4O2/c1-9(2)3-4(10)6-5(11)8-7-3/h1-2H3,(H2,6,8,10,11) INCHIAUX=WFGXRCYNKCGOPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105909 SCANS=3475 52.940418 2304.0 56.037251 2148.0 56.965038 3388.0 68.145714 2151.0 69.045242 26428.0 70.040359 19575.0 70.052696 10800.0 71.060501 8553.0 72.937553 59092.0 73.938118 24005.0 74.096451 2944.0 84.031837 15203.0 84.055817 13905.0 86.07106 9818.0 87.01902 3383.0 88.35862 2423.0 90.947906 27402.0 91.05735 3855.0 91.948357 12614.0 96.937523 4093.0 98.035004 47222.0 99.042839 2681.0 99.350357 2291.0 100.669144 2150.0 102.948334 9010.0 104.276329 3146.0 112.050568 2989.0 113.058243 11635.0 113.963768 96651.0 114.066277 23566.0 114.965889 82569.0 116.045517 22377.0 125.02916 5183.0 127.037682 239699.0 128.950806 2763.0 129.076981 3371.0 131.974228 39190.0 132.959412 4204.0 132.976181 42796.0 135.518173 4335.0 140.95224 3153.0 141.040756 710807.0 142.049774 3097.0 144.522797 4835.0 154.990402 3410.0 155.056168 35218.0 155.974564 12089.0 155.990845 3367.0 156.041519 8564.0 156.064209 277907.0 156.969788 8754.0 157.072083 53950.0 163.373215 2245.0 226.533997 2050.0 267.145203 2464.0 326.76355 2345.0 328.149872 2524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105910 PEPMASS=155.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(dimethylamino)-2H,4H-1,2,4-triazine-3,5-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1nnc(O)nc1O INCHI=InChI=1S/C5H8N4O2/c1-9(2)3-4(10)6-5(11)8-7-3/h1-2H3,(H2,6,8,10,11) INCHIAUX=WFGXRCYNKCGOPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105910 SCANS=3476 62.654121 2076.0 66.994049 12667.0 79.493683 2035.0 86.191887 1982.0 110.984413 142118.0 110.993156 4957.0 122.23597 2073.0 127.025368 2216.0 148.830536 2261.0 154.974487 35499.0 155.057678 173342.0 184.329819 2378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105911 PEPMASS=275.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2-furyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)C=Cc2ccco2)c(OC)c1 INCHI=InChI=1S/C15H14O5/c1-18-11-8-13(17)15(14(9-11)19-2)12(16)6-5-10-4-3-7-20-10/h3-9,17H,1-2H3/b6-5+ INCHIAUX=RCUGXFWNGDQEQD-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105911 SCANS=3477 65.039108 3077.0 81.033653 20810.0 81.105499 2564.0 82.254021 2670.0 82.416153 2705.0 82.577942 2682.0 92.394096 3467.0 93.033417 6418.0 121.02832 350422.0 123.044083 3618.0 125.059029 2567.0 153.054474 12566.0 166.026245 14621.0 178.061188 3450.0 181.049362 2572409.0 184.036209 4063.0 185.429153 2773.0 187.074707 3544.0 191.069611 28620.0 193.049042 3714.0 199.060287 15077.0 207.064438 3038.0 210.950027 12996.0 219.101181 29860.0 228.960632 3745.0 229.08696 3584.0 233.079895 28338.0 234.13678 3033.0 235.520737 2978.0 247.09584 41576.0 260.066956 4382.0 275.090912 2546664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105912 PEPMASS=262.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-furylmethyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2ccco2)c1 INCHI=InChI=1S/C14H15NO4/c1-17-12-6-10(7-13(8-12)18-2)14(16)15-9-11-4-3-5-19-11/h3-8H,9H2,1-2H3,(H,15,16) INCHIAUX=NFSCFAIZMPDNDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105912 SCANS=3478 51.02343 3505.0 53.03931 13530.0 62.96542 2997.0 81.033791 4127121.0 82.402267 3246.0 90.794731 3726.0 92.383591 4150.0 111.172623 3632.0 111.627991 3467.0 121.064667 18901.0 122.036453 16949.0 125.059067 4624.0 136.05217 4472.0 137.059296 7181.0 139.075241 4927.0 150.031372 6455.0 151.075348 2968948.0 155.070099 177938.0 165.054611 5765958.0 167.065262 4648.0 194.081085 1372193.0 238.885483 3500.0 257.049957 3802.0 262.107117 348736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105913 PEPMASS=284.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-furylmethyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2ccco2)c1 INCHI=InChI=1S/C14H15NO4/c1-17-12-6-10(7-13(8-12)18-2)14(16)15-9-11-4-3-5-19-11/h3-8H,9H2,1-2H3,(H,15,16) INCHIAUX=NFSCFAIZMPDNDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105913 SCANS=3479 70.038567 2350.0 73.962318 2278.0 76.018173 2361.0 90.19281 2450.0 92.390266 2609.0 97.560287 3025.0 119.941177 2086.0 170.887604 2448.0 212.115997 3413.0 245.174164 2810.0 260.931824 11200.0 284.08902 1466050.0 302.099091 11792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105914 PEPMASS=549.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(3,4,5-trimethoxyp henyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C30H32N2O8/c1-34-23-11-17-8-9-31-22(20(17)15-25(23)36-3)10-18-12-24(35-2)26(37-4)16-21(18)32-30(33)19-13-27(38-5)29(40-7)28(14-19)39-6/h8-9,11-16H,10H2,1-7H3,(H,32,33) INCHIAUX=ZWOBSNLZDLBVGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105914 SCANS=3480 76.580727 11486.0 76.584938 8034.0 76.748306 5992.0 79.054558 59870.0 81.033737 31550.0 81.070168 50190.0 87.994637 5073.0 96.056831 12093.0 104.287003 6357.0 109.028069 6898.0 109.064682 53768.0 111.080772 19470.0 113.023109 33789.0 121.028 10392.0 122.03598 43391.0 124.051888 61223.0 128.046661 58256.0 135.0439 7355.0 137.022827 9215.0 139.07518 197999.0 141.017685 66366.0 143.06987 12827.0 151.038605 20880.0 152.046432 221026.0 156.041641 119763.0 167.069321 6385.0 170.058426 6640.0 171.065857 6742.0 180.041519 5984.0 184.037079 9628.0 185.080673 34689.0 188.069763 21870.0 190.085434 21273.0 194.357239 11014.0 195.064957 15503702.0 195.776413 12407.0 202.086319 209955.0 307.119446 28628.0 309.159393 5803.0 322.106567 484416.0 323.112457 7498.0 335.100098 9295.0 337.129913 1024395.0 338.138153 133763.0 339.131165 24122.0 353.150726 9260.0 355.161774 9997.0 381.144897 10878.0 396.144165 7921.0 409.156982 9914.0 411.164307 7852.0 423.167999 6772.0 424.177185 79274.0 439.164398 45178.0 441.182068 21055.0 455.160431 64876.0 456.168427 9450.0 467.163666 7207.0 469.174042 111073.0 470.188202 8141.0 471.15155 6608.0 473.171448 68702.0 483.153473 53080.0 485.173584 53599.0 486.171967 8489.0 487.185059 102411.0 488.163086 8803.0 497.169098 104681.0 498.17572 7531.0 499.179718 6691.0 500.194427 46342.0 501.078949 9952.0 501.164581 506887.0 504.200531 203341.0 515.180054 697472.0 516.186401 75473.0 517.190491 8699.0 519.17218 7656.0 531.211792 2720994.0 533.192688 27642.0 534.199402 151540.0 545.881897 40224.0 549.22229 31807716.0 552.587952 37309.0 611.016479 6366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105915 PEPMASS=571.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(3,4,5-trimethoxyp henyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C30H32N2O8/c1-34-23-11-17-8-9-31-22(20(17)15-25(23)36-3)10-18-12-24(35-2)26(37-4)16-21(18)32-30(33)19-13-27(38-5)29(40-7)28(14-19)39-6/h8-9,11-16H,10H2,1-7H3,(H,32,33) INCHIAUX=ZWOBSNLZDLBVGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105915 SCANS=3481 55.599239 3289.0 57.08744 4140.0 61.453758 3463.0 65.341316 3182.0 69.158241 3191.0 82.399483 4068.0 99.494507 3273.0 104.290833 3580.0 159.934753 3199.0 201.016357 18037.0 203.031342 19888.0 209.412338 7777.0 268.091919 3711.0 322.106628 6537.0 361.114044 29328.0 376.137482 4607.0 377.144501 4197.0 541.155212 7973.0 553.2005 3862.0 555.174011 21991.0 556.183716 18069.0 571.204224 6136339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105916 PEPMASS=547.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(3,4,5-trimethoxyp henyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C30H32N2O8/c1-34-23-11-17-8-9-31-22(20(17)15-25(23)36-3)10-18-12-24(35-2)26(37-4)16-21(18)32-30(33)19-13-27(38-5)29(40-7)28(14-19)39-6/h8-9,11-16H,10H2,1-7H3,(H,32,33) INCHIAUX=ZWOBSNLZDLBVGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105916 SCANS=3482 55.859081 3073.0 66.753403 2948.0 72.869263 3028.0 73.965736 3320.0 75.45311 2963.0 92.935638 2918.0 104.296829 3239.0 133.946014 2966.0 146.681305 2905.0 149.880478 3216.0 167.22821 2873.0 168.04274 3200.0 209.081741 39583.0 210.077194 192989.0 220.668396 3635.0 262.789581 3570.0 263.059204 4733.0 291.052429 22564.0 293.054932 22086.0 300.050323 12352.0 306.077881 18223.0 307.073486 7163.0 308.07962 13623.0 314.068176 3859.0 315.075012 5766.0 322.096283 26302.0 328.084869 3449.0 337.120789 29097.0 342.874298 4068.0 356.84259 3077.0 459.11911 3504.0 469.10199 3995.0 485.13855 3704.0 487.116089 15842.0 499.151001 27008.0 502.139374 17713.0 513.018127 3172.0 517.162048 129801.0 532.091003 3816.0 532.184753 178334.0 547.208618 1557472.0 571.567749 2947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105917 PEPMASS=583.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(3,4,5-trimethoxyp henyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C30H32N2O8/c1-34-23-11-17-8-9-31-22(20(17)15-25(23)36-3)10-18-12-24(35-2)26(37-4)16-21(18)32-30(33)19-13-27(38-5)29(40-7)28(14-19)39-6/h8-9,11-16H,10H2,1-7H3,(H,32,33) INCHIAUX=ZWOBSNLZDLBVGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105917 SCANS=3483 92.149643 2940.0 104.892807 2401.0 109.686783 3122.0 174.9552 30141.0 185.406967 2619.0 242.942688 19659.0 272.909027 3263.0 306.759583 3225.0 310.93222 14706.0 360.591461 2820.0 378.91748 11061.0 446.908417 9664.0 547.207581 52825.0 583.179443 4972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105918 PEPMASS=469.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(5-ethyl(1,3,4 -thiadiazol-2-yl))acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)s1 INCHI=InChI=1S/C23H21ClN4O3S/c1-4-21-26-27-23(32-21)25-20(29)12-17-13(2)28(19-10-9-16(31-3)11-18(17)19)22(30)14-5-7-15(24)8-6-14/h5-11H,4,12H2,1-3H3,(H,25,27,29) INCHIAUX=JYCJNBWCIPDSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105918 SCANS=3484 73.642929 3236.0 75.001358 22248.0 75.023064 5408.0 84.210617 4074.0 86.999573 18629.0 92.376907 4521.0 103.357986 4116.0 110.999474 6239.0 130.043274 778296.0 138.9944 4513671.0 139.421692 4115.0 156.022461 114217.0 159.068314 5385.0 174.091187 1734932.0 189.010635 3797.0 202.085922 13904.0 268.030029 503902.0 274.000916 3816.0 282.063904 4480.0 296.048187 4507.0 297.054688 15017.0 303.183899 5538.0 312.077789 1259686.0 314.093445 91724.0 340.072723 401310.0 349.325592 4550.0 419.030487 22832.0 451.097412 8593.0 466.476013 6087.0 469.108887 6030630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105919 PEPMASS=467.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(5-ethyl(1,3,4 -thiadiazol-2-yl))acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)s1 INCHI=InChI=1S/C23H21ClN4O3S/c1-4-21-26-27-23(32-21)25-20(29)12-17-13(2)28(19-10-9-16(31-3)11-18(17)19)22(30)14-5-7-15(24)8-6-14/h5-11H,4,12H2,1-3H3,(H,25,27,29) INCHIAUX=JYCJNBWCIPDSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105919 SCANS=3485 67.029343 4078.0 70.581993 3431.0 72.986168 73024.0 111.000793 7106.0 115.674377 3287.0 128.028717 672426.0 136.235138 3684.0 140.914032 3210.0 158.060684 19324.0 179.001602 131712.0 184.039795 5935.0 199.063721 107489.0 208.341003 16122.0 242.208679 3138.0 251.436752 3315.0 255.045364 16127.0 266.01532 165868.0 267.015594 4373.0 267.045197 109217.0 267.078186 3693.0 269.029877 4956.0 269.060883 36802.0 270.069641 13931.0 271.37442 3896.0 276.106262 3390.0 279.045502 34836.0 282.032806 17783.0 282.068817 82314.0 284.085754 3712.0 294.069733 20261.0 295.039764 21462.0 296.047394 4232.0 297.05545 122261.0 301.050171 4010.0 310.063507 33098.0 312.0802 33758.0 323.034485 23809.0 329.046265 14337.0 338.058746 329749.0 340.984131 4217.0 380.080414 241981.0 382.972931 5409.0 398.889496 3186.0 402.982635 4020.0 446.978546 4207.0 467.094757 3695421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105920 PEPMASS=491.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(5-ethyl(1,3,4 -thiadiazol-2-yl))acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)s1 INCHI=InChI=1S/C23H21ClN4O3S/c1-4-21-26-27-23(32-21)25-20(29)12-17-13(2)28(19-10-9-16(31-3)11-18(17)19)22(30)14-5-7-15(24)8-6-14/h5-11H,4,12H2,1-3H3,(H,25,27,29) INCHIAUX=JYCJNBWCIPDSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105920 SCANS=3486 73.95285 4396.0 108.230148 3572.0 121.492607 3611.0 138.993683 4367.0 152.025558 19463.0 178.004379 4879.0 336.074677 30396.0 362.052612 37716.0 410.721008 3383.0 491.091827 6775259.0 491.184265 1127828.0 509.115997 27097.0 509.19873 26900.0 532.117859 103610.0 532.214417 52137.0 996.753784 4009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105921 PEPMASS=935.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(5-ethyl(1,3,4 -thiadiazol-2-yl))acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)s1 INCHI=InChI=1S/C23H21ClN4O3S/c1-4-21-26-27-23(32-21)25-20(29)12-17-13(2)28(19-10-9-16(31-3)11-18(17)19)22(30)14-5-7-15(24)8-6-14/h5-11H,4,12H2,1-3H3,(H,25,27,29) INCHIAUX=JYCJNBWCIPDSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105921 SCANS=3487 69.70607 4603.0 72.986237 20035.0 82.406303 5001.0 92.931572 3901.0 96.066017 3832.0 104.294083 4937.0 106.977699 4176.0 118.658257 4839.0 118.666832 5161.0 128.028625 180880.0 179.00145 44108.0 199.063202 34477.0 207.74942 21750.0 242.990799 4426.0 255.04541 4301.0 266.01416 40130.0 267.04541 36328.0 269.060242 8592.0 279.043213 5350.0 282.035156 5060.0 282.069 21651.0 297.055481 41745.0 303.219971 6477.0 310.064514 6725.0 312.08078 6598.0 323.034698 5295.0 338.059021 69416.0 374.079987 4231.0 380.081451 63872.0 454.146881 4164.0 467.094727 1530964.0 588.159546 4624.0 593.493225 5026.0 957.837524 4570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105922 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-phenyl-2-(phenylcarbonylamino)propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H19NO3/c1-2-22-18(21)16(13-14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,20) INCHIAUX=WTVXOKSBXDTJEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105922 SCANS=3488 50.015652 3518.0 51.023548 5886.0 53.039082 32876.0 68.785599 3268.0 77.03923 17386.0 81.033539 6579.0 82.401627 4168.0 94.969223 3664.0 95.049088 30021.0 105.033493 6598259.0 131.04924 5453.0 135.080139 25395.0 177.091141 43523.0 180.749298 3374.0 181.100922 4356.0 224.106842 5084649.0 252.101562 1090136.0 280.132812 16754.0 298.14328 485470.0 301.26651 4216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105923 PEPMASS=320.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-phenyl-2-(phenylcarbonylamino)propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H19NO3/c1-2-22-18(21)16(13-14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,20) INCHIAUX=WTVXOKSBXDTJEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105923 SCANS=3489 51.962399 3430.0 52.058361 2545.0 54.529251 2945.0 63.163311 2670.0 67.46096 2524.0 67.646149 2673.0 92.38105 3981.0 104.828392 2838.0 118.657608 3588.0 130.259949 3252.0 135.297318 2523.0 158.791275 2672.0 210.224731 5861.0 292.094482 4327.0 320.125275 5150439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105924 PEPMASS=379.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-4-({4-[(4-methylphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(C)cc4)CC3)c2c1 INCHI=InChI=1S/C23H26N2O3/c1-17-3-5-18(6-4-17)15-24-9-11-25(12-10-24)16-19-13-23(26)28-22-8-7-20(27-2)14-21(19)22/h3-8,13-14H,9-12,15-16H2,1-2H3 INCHIAUX=VLONLABMZBDAOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105924 SCANS=3490 51.02338 4562.0 58.949341 4582.0 59.865639 4905.0 66.747337 4441.0 67.405617 3760.0 76.910553 4985.0 77.038727 19580.0 79.054497 198052.0 82.406357 6006.0 83.060547 639851.0 84.068321 140903.0 85.076233 17482.0 95.048973 9145.0 97.075737 19272.0 99.091522 9765.0 103.054169 145822.0 104.060898 4574.0 105.069817 16210502.0 109.037483 4777.0 133.837708 4615.0 148.111954 5376.0 230.080963 21004.0 232.096573 10069.0 256.095734 5431.0 271.106232 6939.0 273.122803 858004.0 274.129425 32865.0 275.138397 398419.0 293.115051 8034.0 364.179993 5366.0 379.200836 13413041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105925 PEPMASS=757.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-4-({4-[(4-methylphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(C)cc4)CC3)c2c1 INCHI=InChI=1S/C23H26N2O3/c1-17-3-5-18(6-4-17)15-24-9-11-25(12-10-24)16-19-13-23(26)28-22-8-7-20(27-2)14-21(19)22/h3-8,13-14H,9-12,15-16H2,1-2H3 INCHIAUX=VLONLABMZBDAOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105925 SCANS=3491 59.883499 3340.0 66.752037 3044.0 69.752136 3716.0 77.677917 3342.0 79.054451 4327.0 82.408287 3515.0 83.041481 3277.0 83.060448 16621.0 88.093147 3246.0 92.387627 4994.0 92.889893 2996.0 105.069817 462675.0 157.991852 3383.0 190.295197 3273.0 212.203873 3492.0 220.655762 3216.0 228.99794 3287.0 250.134308 3179.0 273.122986 17165.0 275.139099 6934.0 379.200836 907399.0 397.701172 3688.0 400.919891 3580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105926 PEPMASS=348.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)c1 INCHI=InChI=1S/C18H21NO6/c1-21-12-6-7-14(22-2)13(10-12)19-18(20)11-8-15(23-3)17(25-5)16(9-11)24-4/h6-10H,1-5H3,(H,19,20) INCHIAUX=SIFBHIPNISTHHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105926 SCANS=3492 52.238491 3045.0 53.039139 4666.0 65.038712 3296.0 73.9505 3559.0 79.05442 33888.0 81.033737 4434.0 81.070312 27504.0 82.397797 3112.0 95.049263 4183.0 96.05677 5018.0 108.057114 4969.0 109.064438 31539.0 111.044083 2957.0 111.08046 7580.0 113.023293 16843.0 113.059593 6217.0 122.03614 18666.0 124.051987 37000.0 128.047043 27599.0 139.075195 85218.0 141.018326 27686.0 143.070602 6204.0 151.038681 4030.0 152.046539 98029.0 154.062332 14688.0 156.041489 52901.0 167.07016 5052.0 169.08577 5962.0 184.037552 6864.0 185.080643 11876.0 195.064941 7343898.0 195.774948 2847.0 196.069168 3510.0 330.131439 11190.0 347.952423 4822.0 348.143311 497323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105927 PEPMASS=370.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)c1 INCHI=InChI=1S/C18H21NO6/c1-21-12-6-7-14(22-2)13(10-12)19-18(20)11-8-15(23-3)17(25-5)16(9-11)24-4/h6-10H,1-5H3,(H,19,20) INCHIAUX=SIFBHIPNISTHHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105927 SCANS=3493 82.394157 2736.0 92.371162 3475.0 150.927948 3094.0 169.637573 2757.0 201.276367 2528.0 216.921005 2438.0 220.630997 3508.0 241.197632 3226.0 252.152405 3167.0 266.948395 3112.0 355.100464 13578.0 370.125427 3713426.0 388.13681 14324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105928 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-methylquinoline-4-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2ccccc2c(C(=O)O)c1O INCHI=InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15) INCHIAUX=RVGATDHHYVSTQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105928 SCANS=3494 60.53915 3304.0 66.744957 2924.0 73.956108 3394.0 84.959953 3067.0 92.221802 2629.0 92.381561 3607.0 104.290703 2848.0 116.951477 3907.0 128.63707 2854.0 130.065125 17590.0 135.589218 2582.0 142.06485 20103.0 158.059906 85113.0 180.955719 5644.0 180.983643 3499.0 186.054794 2881088.0 204.065369 1558190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105929 PEPMASS=202.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-methylquinoline-4-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2ccccc2c(C(=O)O)c1O INCHI=InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15) INCHIAUX=RVGATDHHYVSTQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105929 SCANS=3495 64.523643 2264.0 108.092621 2051.0 116.928528 9053.0 144.575729 2263.0 158.061188 338045.0 160.773712 1990.0 190.997086 2433.0 201.881195 2454.0 202.051041 149520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105930 PEPMASS=186.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-methylquinoline-4-carboxylic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2ccccc2c(C(=O)O)c1O INCHI=InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15) INCHIAUX=RVGATDHHYVSTQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105930 SCANS=3496 50.433449 2921.0 66.742554 3148.0 68.611923 2450.0 75.935921 2466.0 84.95977 3192.0 92.380577 3204.0 93.057693 2676.0 103.054077 16576.0 108.586983 2443.0 114.955872 2804.0 115.054207 6434.0 119.521118 2583.0 130.064972 402823.0 133.964294 4346.0 134.060837 2880.0 136.878281 2775.0 142.046402 3589.0 142.064911 310027.0 158.059845 986761.0 158.206146 2657.0 173.047638 5225.0 186.054672 2548343.0 204.065262 1129962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105931 PEPMASS=386.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-methoxyphenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl keton e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1 INCHI=InChI=1S/C19H19N3O4S/c1-24-13-7-5-12(6-8-13)21-19-22-18(20)17(27-19)16(23)11-4-9-14(25-2)15(10-11)26-3/h4-10H,20H2,1-3H3,(H,21,22) INCHIAUX=OWBQCPZBRPKYKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105931 SCANS=3497 52.146141 3366.0 59.990768 18705.0 69.218262 3279.0 71.99054 30852.0 79.054558 7273.0 82.396744 3672.0 87.001328 30672.0 90.50843 3563.0 94.041718 7225.0 104.270897 3404.0 108.057358 5574.0 109.02845 3650.0 109.065331 13489.0 114.996239 162872.0 122.036179 8613.0 126.031242 7065.0 134.060211 208479.0 136.209229 4719.0 140.029175 5756.0 148.062744 5713.0 149.071152 145115.0 155.070557 19472.0 165.054825 2101423.0 177.078476 16625.0 178.032211 131095.0 187.073425 5015.0 207.034683 4163.0 208.043243 5819.0 209.027435 21548.0 220.054031 393203.0 222.045578 24549.0 222.070267 8146.0 233.025482 12883.0 236.037354 145148.0 237.033157 16600.0 238.039124 15687.0 248.048889 2885980.0 253.063904 138841.0 342.090759 5482.0 352.075043 4011.0 370.084259 51620.0 371.092865 47414.0 384.108734 6145.0 384.165436 8305.0 385.105438 44704.0 386.116882 9672877.0 388.080688 7615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105932 PEPMASS=384.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-methoxyphenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl keton e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1 INCHI=InChI=1S/C19H19N3O4S/c1-24-13-7-5-12(6-8-13)21-19-22-18(20)17(27-19)16(23)11-4-9-14(25-2)15(10-11)26-3/h4-10H,20H2,1-3H3,(H,21,22) INCHIAUX=OWBQCPZBRPKYKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105932 SCANS=3498 50.497341 3407.0 50.726761 2889.0 55.478779 3172.0 65.99807 15755.0 70.98288 3422.0 92.383568 4158.0 97.970596 77646.0 102.080727 3430.0 107.743408 2816.0 118.030228 3587.0 118.661453 3587.0 123.044823 4808.0 132.032776 911338.0 133.040298 25220.0 138.985855 17467.0 147.056671 5261.0 148.040085 25048.0 155.688889 3285.0 158.036133 5477.0 162.001907 14175.0 167.402512 3220.0 182.643768 3682.0 195.011932 5138.0 196.019302 36142.0 197.02684 18851.0 201.092178 3148.0 203.004288 5874.0 204.983398 12697.0 205.991638 29770.0 209.02803 16628.0 210.406845 4317.0 211.043198 39632.0 220.007004 26530.0 220.02951 4385.0 221.014893 183116.0 222.022522 3530.0 231.010635 4780.0 235.03035 23107.0 236.038391 194139.0 295.042999 7030.0 324.04364 5410.0 339.031372 76213.0 354.055237 440784.0 368.068756 5488.0 369.078766 1830220.0 382.140656 7822.0 384.102509 5759867.0 386.07663 6623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105933 PEPMASS=408.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-methoxyphenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl keton e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1 INCHI=InChI=1S/C19H19N3O4S/c1-24-13-7-5-12(6-8-13)21-19-22-18(20)17(27-19)16(23)11-4-9-14(25-2)15(10-11)26-3/h4-10H,20H2,1-3H3,(H,21,22) INCHIAUX=OWBQCPZBRPKYKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105933 SCANS=3499 74.833199 2608.0 76.413147 2371.0 77.000954 2192.0 104.280357 2966.0 143.025864 2277.0 219.903198 2756.0 222.988556 2576.0 281.562958 2457.0 393.079559 2907.0 399.772308 3097.0 400.09967 2582.0 408.098969 1385827.0 411.628571 3030.0 426.108582 47974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105934 PEPMASS=394.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[((1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-1 1-yl)thioxomethyl]amino}butane-1,4-dioate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)OC INCHI=InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)/t11-,12-,13?/m0/s1 INCHIAUX=AXQDYRNYPVQJIH-VYAYZGMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105934 SCANS=3500 58.049992 3146.0 63.827011 2835.0 74.006302 13263.0 87.112694 3105.0 102.000992 14301.0 103.038872 20053.0 112.021759 3544.0 113.023338 12094.0 132.043869 5099.0 134.060364 2881.0 135.80452 3204.0 141.048203 23861.0 144.626999 2997.0 146.060089 5920.0 148.075745 57723.0 151.530457 2860.0 158.060272 26806.0 160.075729 318750.0 172.075668 34124.0 174.091431 121246.0 187.087067 23899.0 191.11792 281243.0 200.09317 3715.0 204.048584 3929.0 215.600006 3518.0 216.114716 3757.0 233.074356 1575236.0 284.084869 5404.0 286.100922 88135.0 288.07901 30011.0 302.095642 656606.0 316.110626 34806.0 318.127411 15193.0 330.091736 36790.0 334.121887 498935.0 344.106567 12525.0 362.116791 2314539.0 394.143158 2224907.0 415.90213 3888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105935 PEPMASS=416.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[((1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-1 1-yl)thioxomethyl]amino}butane-1,4-dioate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)OC INCHI=InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)/t11-,12-,13?/m0/s1 INCHIAUX=AXQDYRNYPVQJIH-VYAYZGMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105935 SCANS=3501 52.800671 3106.0 55.166691 3766.0 62.586491 3031.0 71.23381 2936.0 78.406677 2777.0 82.406288 2758.0 87.3573 3097.0 92.388199 2939.0 93.019821 3003.0 104.300301 3964.0 136.225922 3143.0 168.367828 2943.0 213.099838 1077026.0 226.014603 75953.0 231.110687 19526.0 238.094971 21146.0 254.125778 17279.0 258.861755 3195.0 272.083405 40424.0 324.075226 3684.0 356.105286 12255.0 416.124756 4465115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105936 PEPMASS=392.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[((1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-1 1-yl)thioxomethyl]amino}butane-1,4-dioate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)OC INCHI=InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)/t11-,12-,13?/m0/s1 INCHIAUX=AXQDYRNYPVQJIH-VYAYZGMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105936 SCANS=3502 57.975231 153023.0 61.327209 2520.0 72.805603 2210.0 73.029167 17723.0 87.308113 2358.0 92.401199 2891.0 118.681168 2747.0 127.046539 2526.0 144.996964 4706.0 202.017303 3763.0 210.117981 5912.0 245.709793 2855.0 248.086472 100020.0 328.0737 2862.0 332.108032 16134.0 360.102936 14465.0 392.128998 437560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105937 PEPMASS=428.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[((1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-1 1-yl)thioxomethyl]amino}butane-1,4-dioate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)OC INCHI=InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)/t11-,12-,13?/m0/s1 INCHIAUX=AXQDYRNYPVQJIH-VYAYZGMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105937 SCANS=3503 51.074211 2398.0 52.263432 2305.0 55.0168 2262.0 55.375431 2492.0 57.975281 17653.0 57.980808 2471.0 60.550209 2215.0 69.551109 2113.0 103.920326 3594.0 118.68573 2568.0 124.771858 2303.0 130.269638 2671.0 162.553467 2768.0 165.331146 2591.0 195.471176 2502.0 248.08699 11340.0 268.276825 2709.0 275.458984 2424.0 286.813385 2213.0 291.882996 31753.0 359.869904 17166.0 392.128815 102090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105938 PEPMASS=372.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(5-chloro-3-methylpyrazolyl)phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc1OC INCHI=InChI=1S/C19H18ClN3O3/c1-12-10-18(20)23(22-12)15-7-5-14(6-8-15)21-19(24)13-4-9-16(25-2)17(11-13)26-3/h4-11H,1-3H3,(H,21,24) INCHIAUX=GYMKYFLPGYGFAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105938 SCANS=3504 56.049961 6812.0 59.465179 4670.0 65.038986 5155.0 68.997612 5772.0 73.779579 3835.0 74.536613 3888.0 79.018333 6667.0 79.054382 51658.0 81.069519 4413.0 82.39193 5012.0 91.054222 16438.0 93.03582 21007.0 94.041588 13480.0 95.049591 4661.0 98.036491 7207.0 107.048882 41339.0 109.013542 4535.0 109.028397 41909.0 109.064667 24148.0 111.007462 9883.0 118.644974 3877.0 122.03611 36272.0 124.051819 437743.0 124.404022 4042.0 126.031067 44832.0 133.028244 16900.0 136.196274 4055.0 139.07518 327447.0 141.053909 5138.0 145.076141 15752.0 149.024216 3901.0 151.038818 220365.0 154.025116 6346.0 154.277603 4432.0 155.07016 75473.0 157.063522 7777.0 164.507248 5823.0 165.054489 8755861.0 165.604965 5127.0 172.086578 26244.0 179.038086 4592.0 191.037933 9473.0 198.066208 26469.0 203.234451 3754.0 206.047775 167225.0 207.055298 83930.0 209.047211 36444.0 221.071045 15059.0 228.100586 5673.0 234.042435 347404.0 239.098007 36225.0 266.057251 8563.0 267.092407 17358.0 292.106689 6215.0 304.111267 5546.0 320.101562 68632.0 321.109558 8266.0 322.118164 9704.0 328.084656 41900.0 331.081512 6078.0 332.079376 29521.0 336.133453 129855.0 337.139313 8692.0 340.083496 6135.0 342.057953 4484.0 354.099945 8879.0 356.079132 184154.0 357.08728 61372.0 370.091675 8359.0 370.262817 17905.0 372.109772 16847826.0 373.968842 18144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105939 PEPMASS=370.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(5-chloro-3-methylpyrazolyl)phenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc1OC INCHI=InChI=1S/C19H18ClN3O3/c1-12-10-18(20)23(22-12)15-7-5-14(6-8-15)21-19(24)13-4-9-16(25-2)17(11-13)26-3/h4-11H,1-3H3,(H,21,24) INCHIAUX=GYMKYFLPGYGFAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105939 SCANS=3505 60.545841 2656.0 104.298424 3494.0 105.021873 15695.0 107.013779 13617.0 118.992508 2832.0 136.224014 3452.0 155.584518 2596.0 163.381363 2752.0 169.065521 3127.0 182.036255 4378.0 217.076355 14984.0 220.661606 3472.0 224.183975 2859.0 237.082687 4656.0 245.170822 2824.0 261.063477 4807.0 276.956818 3282.0 277.071503 2662.0 278.069489 15076.0 293.093109 29994.0 294.101807 19078.0 295.097198 12049.0 304.073944 6814.0 319.096252 55630.0 324.054993 13929.0 326.069458 40602.0 339.04129 31560.0 340.000488 4211.0 340.049225 449190.0 354.065247 309283.0 355.072998 191621.0 370.096344 2883155.0 617.256775 3004.0 721.045227 3069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105940 PEPMASS=394.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(5-chloro-3-methylpyrazolyl)phenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc1OC INCHI=InChI=1S/C19H18ClN3O3/c1-12-10-18(20)23(22-12)15-7-5-14(6-8-15)21-19(24)13-4-9-16(25-2)17(11-13)26-3/h4-11H,1-3H3,(H,21,24) INCHIAUX=GYMKYFLPGYGFAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105940 SCANS=3506 57.478748 2351.0 114.568588 3078.0 164.060272 2617.0 182.610428 2957.0 190.01825 2983.0 193.982361 3039.0 217.052444 2700.0 224.87323 2471.0 275.720581 2752.0 314.647949 2682.0 394.092285 1546748.0 412.102753 321749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105941 PEPMASS=406.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(5-chloro-3-methylpyrazolyl)phenyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc1OC INCHI=InChI=1S/C19H18ClN3O3/c1-12-10-18(20)23(22-12)15-7-5-14(6-8-15)21-19(24)13-4-9-16(25-2)17(11-13)26-3/h4-11H,1-3H3,(H,21,24) INCHIAUX=GYMKYFLPGYGFAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105941 SCANS=3507 60.237579 2030.0 61.043659 2178.0 73.964684 2296.0 82.409767 3005.0 82.852783 2246.0 136.226151 3635.0 136.237869 2449.0 145.09639 2085.0 185.425797 2797.0 209.587036 5548.0 292.681335 2212.0 370.09726 47316.0 399.008209 2388.0 405.983002 3152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105942 PEPMASS=332.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccc(OC)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C18H21NO5/c1-21-13-6-7-14(16(11-13)23-3)19-18(20)10-12-5-8-15(22-2)17(9-12)24-4/h5-9,11H,10H2,1-4H3,(H,19,20) INCHIAUX=LLGXFXYEAPFOKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105942 SCANS=3508 73.945229 3502.0 77.209648 2957.0 105.185654 3281.0 107.049042 14381.0 108.05677 5455.0 118.195084 3386.0 119.768211 3082.0 121.063858 11048.0 122.059914 67348.0 123.067352 21691.0 124.039459 6065.0 125.008377 3403.0 136.052765 3973.0 139.062653 240049.0 151.075333 2378669.0 153.078247 4912.0 154.086121 6504036.0 154.581024 4174.0 177.128571 3682.0 179.068497 3603.0 195.064911 3487.0 195.111847 4055.0 209.249069 7019.0 298.788055 3602.0 304.121887 3869.0 332.148499 1348308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105943 PEPMASS=354.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccc(OC)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C18H21NO5/c1-21-13-6-7-14(16(11-13)23-3)19-18(20)10-12-5-8-15(22-2)17(9-12)24-4/h5-9,11H,10H2,1-4H3,(H,19,20) INCHIAUX=LLGXFXYEAPFOKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105943 SCANS=3509 93.094414 3063.0 108.16674 2817.0 115.620697 2814.0 131.440613 2807.0 135.154617 2915.0 135.326645 3132.0 151.879333 2782.0 164.094543 2711.0 253.563782 3248.0 290.547882 2872.0 339.108795 18890.0 354.130707 4976543.0 372.141235 56410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105944 PEPMASS=187.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3,4-trihydrobeta-carbolin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1=NCCc2c1[nH]c1ccccc21 INCHI=InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14) INCHIAUX=FZHZQHNKCPJTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105944 SCANS=3510 55.934811 24580.0 56.081779 2363.0 83.085701 29689.0 88.021683 146920.0 89.569366 2884.0 90.94751 5568.0 96.173073 3215.0 100.807022 2745.0 105.048607 3668.0 105.934517 20241.0 113.963333 3688.0 115.05397 3795.0 116.951523 18565.0 117.056511 3034.0 117.959503 6743.0 118.942207 5424.0 118.96685 6791.0 123.945084 12416.0 128.950882 24892.0 130.065002 49196.0 132.080597 391590.0 134.961731 11874.0 135.945343 6536.0 136.952301 4557.0 141.982208 2719.0 142.065109 39682.0 144.080612 272906.0 146.961685 17129.0 153.956161 3399.0 157.075897 5256.0 158.060013 70787.0 158.083267 65700.0 159.091476 1788942.0 160.075134 47518.0 163.940201 38989.0 163.964523 6256.0 169.075531 54741.0 170.059906 22983.0 181.950607 27936.0 187.086273 6225691.0 188.070023 14766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105945 PEPMASS=373.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3,4-trihydrobeta-carbolin-1-one CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1=NCCc2c1[nH]c1ccccc21 INCHI=InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14) INCHIAUX=FZHZQHNKCPJTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105945 SCANS=3511 58.574539 2245.0 72.226677 2402.0 80.611397 2368.0 87.529457 2303.0 92.360199 3675.0 95.707413 3173.0 104.268059 3506.0 132.080688 14387.0 144.080383 11442.0 159.091522 79445.0 166.156815 2719.0 187.086288 1434658.0 202.563751 2563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105946 PEPMASS=297.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C16H12N2O2S/c19-14(11-6-2-1-3-7-11)10-21-16-17-13-9-5-4-8-12(13)15(20)18-16/h1-9H,10H2,(H,17,18,20) INCHIAUX=LLAHCLJNKMLHCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105946 SCANS=3512 51.023479 4861.0 53.039051 8967.0 59.52515 3738.0 65.039093 25871.0 77.039108 27110.0 81.033684 10065.0 83.538277 3971.0 91.054359 2953467.0 95.049454 40773.0 104.292976 3904.0 105.033463 7147897.0 116.049423 226929.0 116.058868 6360.0 119.04908 520226.0 120.04435 68512.0 126.060226 4599.0 130.028854 4427.0 132.044098 52350.0 135.026062 94442.0 145.039566 870362.0 147.055695 46867.0 150.05455 5003.0 151.021393 24065.0 162.000412 66181.0 163.049896 9772.0 176.016235 45517.0 178.01944 42964.0 179.027176 37700.0 191.026886 94923.0 192.034134 46893.0 219.023392 17895.0 220.075348 59365.0 238.084 6517.0 246.077393 6866.0 251.062119 37776.0 252.051712 14689.0 263.078827 5298.0 264.089264 10417.0 278.051788 5698.0 279.058319 9332237.0 296.059021 5674.0 297.068726 17932592.0 299.059296 8450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105947 PEPMASS=295.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C16H12N2O2S/c19-14(11-6-2-1-3-7-11)10-21-16-17-13-9-5-4-8-12(13)15(20)18-16/h1-9H,10H2,(H,17,18,20) INCHIAUX=LLAHCLJNKMLHCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105947 SCANS=3513 56.554741 2672.0 57.975319 12139.0 65.031792 2675.0 65.303436 2355.0 66.0924 2297.0 66.72216 2673.0 67.97567 2540.0 75.217987 2513.0 104.309288 3240.0 145.040848 331550.0 151.022461 15380.0 157.756531 2831.0 158.97821 4838.0 161.035812 253696.0 164.927917 4148.0 167.55661 2858.0 176.019165 12360.0 189.013763 14443.0 190.020859 1739631.0 209.877563 5254.0 230.986069 54011.0 235.088577 15298.0 252.049606 17229.0 254.986343 17709.0 263.082336 3167.0 267.061066 14064.0 274.996338 5691.0 295.05481 1798502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105948 PEPMASS=319.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C16H12N2O2S/c19-14(11-6-2-1-3-7-11)10-21-16-17-13-9-5-4-8-12(13)15(20)18-16/h1-9H,10H2,(H,17,18,20) INCHIAUX=LLAHCLJNKMLHCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105948 SCANS=3514 50.253262 2675.0 56.820599 2842.0 64.924721 2744.0 72.217293 2539.0 86.089493 2672.0 89.044693 3021.0 108.475929 2780.0 182.297501 2558.0 319.050842 6862352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105949 PEPMASS=375.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EBELACTONE B CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(O)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1CC INCHI=InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m1/s1 INCHIAUX=UNBMQQNYLCPCHS-VYNDPHDASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105949 SCANS=3515 50.03648 25066.0 79.960457 28439.0 92.371819 27898.0 106.471313 25316.0 108.222519 30406.0 109.062378 60138.0 134.898285 31507.0 144.099564 33785.0 165.30925 26704.0 187.829041 31750.0 210.285217 40175.0 245.187119 1764875.0 289.176819 565528.0 331.260071 62723928.0 375.249939 25073818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105950 PEPMASS=335.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EBELACTONE B CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(O)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1CC INCHI=InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m1/s1 INCHIAUX=UNBMQQNYLCPCHS-VYNDPHDASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105950 SCANS=3516 52.508209 2302.0 55.05476 47819.0 56.953861 2873.0 60.51387 2568.0 60.927811 2373.0 69.033989 4274.0 69.070236 64327.0 73.064903 3291.0 74.07019 2866.0 75.391327 2873.0 81.070213 27503.0 83.085693 36735.0 83.282478 2252.0 91.425392 2621.0 93.069817 10082.0 95.085358 28036.0 97.101227 156038.0 99.080368 3127.0 107.085426 29989.0 109.064537 2256.0 109.101112 17018.0 111.080338 10949.0 111.116859 24175.0 112.34948 2635.0 113.059509 3280.0 119.085403 5055.0 121.101158 48949.0 123.080559 5358.0 123.116783 17672.0 124.520653 2904.0 125.09594 31059.0 127.075447 19742.0 127.977501 2425.0 133.101318 4129.0 135.116791 90899.0 137.096024 12246.0 137.132233 12797.0 139.100906 2350.0 139.111633 27437.0 141.127274 4252.0 147.116364 3147.0 149.132706 15191.0 151.112045 9682.0 151.147797 4067.0 153.127136 38535.0 155.142807 2850.0 161.132843 4594.0 163.111771 8779.0 163.14798 5086.0 165.163681 4595.0 167.143021 18493.0 173.132401 3531.0 175.14769 17124.0 177.12677 11445.0 177.163376 2868.0 187.145981 2757.0 189.163589 5145.0 191.143036 8723.0 191.179001 3166.0 192.865448 2307.0 193.158264 18591.0 194.931992 2441.0 195.13736 5284.0 203.17868 3006.0 207.174408 3000.0 209.153549 17931.0 209.189636 3836.0 221.191696 3211.0 229.158051 10110.0 247.169495 18197.0 247.204666 13153.0 265.183228 5582.0 265.215607 94334.0 279.231232 28641.0 289.253113 2820.0 291.267426 26176.0 299.236176 5650.0 317.246063 22197.0 335.126129 20816.0 335.217194 33761.0 335.257599 260271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105951 PEPMASS=383.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))-2H-benzo[3,4-d]1,3 -dioxolen-5-ylcarboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C19H14N2O5S/c22-18(12-2-4-15-17(8-12)26-10-25-15)21-19-20-13(9-27-19)11-1-3-14-16(7-11)24-6-5-23-14/h1-4,7-9H,5-6,10H2,(H,20,21,22) INCHIAUX=YAZJSFYDSOXMQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105951 SCANS=3517 53.002781 4674.0 55.01836 6662.0 57.15313 3733.0 65.039101 14495.0 68.997421 14017.0 92.373779 3660.0 95.012749 15946.0 101.767052 3207.0 104.279137 3844.0 112.533051 3962.0 136.193726 3317.0 136.206192 4310.0 139.866241 3102.0 149.023285 5032894.0 199.012222 3598.0 208.754059 13853.0 236.037155 20217.0 261.032593 71136.0 365.058563 118229.0 383.069061 6849046.0 385.034637 5079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105952 PEPMASS=381.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))-2H-benzo[3,4-d]1,3 -dioxolen-5-ylcarboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C19H14N2O5S/c22-18(12-2-4-15-17(8-12)26-10-25-15)21-19-20-13(9-27-19)11-1-3-14-16(7-11)24-6-5-23-14/h1-4,7-9H,5-6,10H2,(H,20,21,22) INCHIAUX=YAZJSFYDSOXMQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105952 SCANS=3518 53.258591 2416.0 57.97517 5811.0 82.401993 3550.0 93.034523 46140.0 118.655884 3385.0 118.992599 11462.0 121.029739 28085.0 138.711487 2919.0 146.024994 42870.0 146.495132 2470.0 161.035873 6941.0 162.986053 3471.0 168.989517 27197.0 170.402679 2802.0 177.99794 4316.0 180.990021 13852.0 189.030716 219831.0 203.999802 4353.0 204.987595 3176.0 205.007874 69453.0 220.006683 5555.0 228.988815 3494.0 230.986328 16236.0 232.030869 31480.0 233.038635 27427.0 244.984222 3263.0 263.043671 3608.0 266.986908 14426.0 268.983612 4650.0 292.048615 10235.0 294.982971 12666.0 297.033813 5809.0 316.985138 3088.0 320.043213 22495.0 325.028748 201728.0 326.014496 15237.0 340.984619 12944.0 351.043793 55960.0 353.023468 485969.0 360.978607 19248.0 375.247284 3102.0 380.977386 149887.0 381.055389 2908615.0 400.917389 3496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105953 PEPMASS=405.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))-2H-benzo[3,4-d]1,3 -dioxolen-5-ylcarboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C19H14N2O5S/c22-18(12-2-4-15-17(8-12)26-10-25-15)21-19-20-13(9-27-19)11-1-3-14-16(7-11)24-6-5-23-14/h1-4,7-9H,5-6,10H2,(H,20,21,22) INCHIAUX=YAZJSFYDSOXMQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105953 SCANS=3519 110.247513 2567.0 111.338142 2372.0 196.069473 3739.0 345.038849 2546.0 393.630829 2663.0 405.051086 1692133.0 410.704346 3140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105954 PEPMASS=447.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-be nzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1O INCHI=InChI=1S/C26H23ClN2O3/c1-32-24-11-10-15(13-22(24)30)26-25-21(28-19-8-4-5-9-20(19)29-26)12-16(14-23(25)31)17-6-2-3-7-18(17)27/h2-11,13,16,26,28-30H,12,14H2,1H3 INCHIAUX=LEWZYXRJQLNBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105954 SCANS=3520 66.733788 2846.0 78.0047 3259.0 83.940613 3411.0 92.387672 3753.0 94.274979 3043.0 101.599022 3512.0 104.296272 3526.0 132.067535 3975.0 133.075897 44770.0 148.118149 3264.0 157.075958 75558.0 157.469315 3502.0 158.08342 3823.0 165.009842 34639.0 183.091095 15430.0 185.070557 262748.0 191.025467 4785.0 198.078735 26813.0 201.054474 3957.0 211.086029 26464.0 255.066589 14921.0 281.082886 15400.0 287.117737 14295.0 295.097809 6457.0 297.079437 35111.0 305.084045 7809.0 315.07608 14855.0 322.084961 5352.0 323.093689 5963005.0 367.032654 3330.0 447.145782 1919184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105955 PEPMASS=445.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-be nzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1O INCHI=InChI=1S/C26H23ClN2O3/c1-32-24-11-10-15(13-22(24)30)26-25-21(28-19-8-4-5-9-20(19)29-26)12-16(14-23(25)31)17-6-2-3-7-18(17)27/h2-11,13,16,26,28-30H,12,14H2,1H3 INCHIAUX=LEWZYXRJQLNBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105955 SCANS=3521 55.147549 2750.0 65.188347 2830.0 70.273422 3213.0 108.013893 4460.0 108.021652 102284.0 108.13311 3585.0 109.029358 71259.0 117.045647 7751.0 121.02935 6591.0 122.036568 3667.0 123.044449 5242.0 125.015533 4584.0 131.061249 284337.0 134.024582 89984.0 134.035553 4395.0 135.045349 3723.0 137.060471 4334.0 143.060959 11965.0 143.245651 3966.0 145.028946 6348.0 145.040588 77743.0 146.037415 3934.0 162.043472 6448.0 163.050781 27901.0 167.061234 6353.0 175.0392 4189.0 176.047791 7041.0 183.056656 25424.0 195.055054 7443.0 196.06427 7497.0 209.071014 18598.0 225.066055 29647.0 249.068268 17253.0 253.053329 18799.0 261.06604 7503.0 262.074585 4394.0 263.081604 17911.0 264.04483 18540.0 264.090515 18865.0 265.055298 4667.0 265.097504 7664.0 271.087463 7916.0 272.096344 6393.0 273.102356 13141.0 274.074005 16387.0 277.061707 6555.0 278.069885 6364.0 279.069672 14154.0 283.086517 4175.0 286.07666 4170.0 287.081177 16490.0 289.09726 7858.0 290.068176 5628.0 291.077545 48330.0 296.061737 7813.0 298.039795 123100.0 299.047211 41353.0 299.082916 40858.0 300.089874 513213.0 301.098541 15776.0 303.075592 5600.0 304.080505 4323.0 305.09317 17959.0 306.063995 4119.0 308.071625 24956.0 309.079498 6917.0 313.062958 82098.0 315.113556 210346.0 317.09259 6842.0 321.079193 78239.0 323.047821 15201.0 338.067688 4084.0 351.114777 5374.0 365.128723 15406.0 375.113068 59466.0 376.121399 159827.0 391.144806 41714.0 393.123871 21258.0 394.132385 13000.0 395.094696 3700.0 409.154633 5889.0 411.08905 25855.0 412.097656 188906.0 413.108246 5525.0 427.121307 454603.0 429.098999 19122.0 430.107697 20164.0 444.088928 68050.0 445.132294 5313119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105956 PEPMASS=491.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-be nzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1O INCHI=InChI=1S/C26H23ClN2O3/c1-32-24-11-10-15(13-22(24)30)26-25-21(28-19-8-4-5-9-20(19)29-26)12-16(14-23(25)31)17-6-2-3-7-18(17)27/h2-11,13,16,26,28-30H,12,14H2,1H3 INCHIAUX=LEWZYXRJQLNBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105956 SCANS=3522 62.335701 2213.0 62.439381 2266.0 66.445633 2625.0 77.189987 3331.0 83.263077 2379.0 91.594757 2719.0 98.620178 3374.0 108.021217 4310.0 109.028671 4323.0 118.693489 2960.0 128.636124 2515.0 131.06134 21032.0 134.024658 6195.0 145.040512 12276.0 209.073273 2634.0 291.075989 4192.0 298.039734 15360.0 300.090027 55250.0 313.064484 6041.0 315.113647 21214.0 321.079102 6569.0 331.327606 2840.0 375.111023 4293.0 376.121643 21821.0 412.097656 33828.0 427.121124 23222.0 444.093048 3800.0 445.13205 1014022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105957 PEPMASS=469.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-be nzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1O INCHI=InChI=1S/C26H23ClN2O3/c1-32-24-11-10-15(13-22(24)30)26-25-21(28-19-8-4-5-9-20(19)29-26)12-16(14-23(25)31)17-6-2-3-7-18(17)27/h2-11,13,16,26,28-30H,12,14H2,1H3 INCHIAUX=LEWZYXRJQLNBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105957 SCANS=3523 76.940918 3197.0 136.23645 2941.0 217.740448 3250.0 337.058746 5651.0 469.128204 4857688.0 487.135742 21267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105958 PEPMASS=367.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2-furylcarbonyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(C(=O)c4ccco4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C21H22N2O4/c1-14-10-15(2)20-16(12-19(24)27-18(20)11-14)13-22-5-7-23(8-6-22)21(25)17-4-3-9-26-17/h3-4,9-12H,5-8,13H2,1-2H3 INCHIAUX=LONPXDVXMZRLCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105958 SCANS=3524 51.114071 3305.0 64.321251 3142.0 68.049721 3591.0 69.05735 4029.0 83.060608 31708.0 84.068359 11086.0 92.377617 3026.0 95.012833 402970.0 97.075813 17092.0 98.08371 6891.0 99.054993 3490.0 111.054771 4013.0 113.071083 3680.0 115.056534 2897.0 120.989311 3077.0 125.071289 2978.0 130.890625 2877.0 131.085739 23763.0 136.207336 3807.0 138.054886 246110.0 143.085678 12099.0 159.080353 540520.0 161.096115 6402.0 164.07048 262098.0 166.37825 2989.0 169.064835 4037.0 175.075241 248499.0 177.59346 2730.0 178.293625 3327.0 179.082092 28048.0 181.096848 57368.0 185.095551 4011.0 187.056168 6389.0 187.075165 180188.0 189.090683 3991.0 193.096985 118005.0 213.090103 10580.0 225.091263 5090.0 228.101349 3186.0 230.11734 88507.0 253.085709 4566.0 255.148682 97116.0 257.128357 6649.0 271.142731 38183.0 278.542999 3102.0 280.095917 3394.0 299.137817 61851.0 317.149109 44187.0 323.138336 3669.0 324.122162 160554.0 339.169159 35238.0 367.164734 2755765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105959 PEPMASS=389.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2-furylcarbonyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(C(=O)c4ccco4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C21H22N2O4/c1-14-10-15(2)20-16(12-19(24)27-18(20)11-14)13-22-5-7-23(8-6-22)21(25)17-4-3-9-26-17/h3-4,9-12H,5-8,13H2,1-2H3 INCHIAUX=LONPXDVXMZRLCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105959 SCANS=3525 50.463081 2578.0 50.682899 2590.0 51.786789 2562.0 55.218311 2375.0 62.436489 2542.0 83.616943 2511.0 84.773491 2134.0 92.369621 3210.0 100.731819 2887.0 104.275833 2891.0 166.363251 3040.0 201.063232 14264.0 212.235016 3257.0 275.129547 2954.0 389.146515 3816109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105960 PEPMASS=339.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=119-47-1 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 INCHI=InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 INCHIAUX=KGRVJHAUYBGFFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105960 SCANS=3526 63.304031 2104.0 66.511307 2495.0 66.759903 2365.0 74.701538 2060.0 74.815483 2076.0 77.889877 2304.0 82.42025 3065.0 90.268417 2120.0 92.395622 2134.0 92.402489 2528.0 133.942368 2696.0 135.162491 2686.0 139.758514 2366.0 163.112595 66269.0 299.177063 2214.0 339.232758 154553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105961 PEPMASS=340.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=119-47-1 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 INCHI=InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 INCHIAUX=KGRVJHAUYBGFFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105961 SCANS=3527 53.042789 2386.0 53.654579 2548.0 53.998741 2647.0 55.170971 2511.0 57.070351 10962.0 61.413479 2144.0 84.570412 2912.0 94.747002 2846.0 101.710327 2472.0 108.05658 18788.0 119.085136 5139.0 121.064629 62873.0 129.040573 2371.0 133.100937 3551.0 135.080597 12514.0 137.096054 5371.0 140.693039 2983.0 149.095901 236619.0 149.132278 4216.0 149.223312 2563.0 161.095886 133530.0 164.119415 326438.0 176.118988 19525.0 177.127167 499716.0 211.11264 4414.0 227.106247 4603.0 228.114151 32427.0 247.638199 2679.0 269.153107 28292.0 283.16861 28723.0 284.176025 385078.0 299.148529 4243.0 325.216553 24883.0 340.238495 720715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105962 PEPMASS=271.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)6-2-3-7(11)8(4-6)13(16)17/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=XNJVTNSOVUSNRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105962 SCANS=3528 55.302929 2199.0 55.936951 2253.0 60.87978 2430.0 64.018913 2745.0 77.881851 2432.0 87.71077 2529.0 88.14978 2543.0 92.37867 2252.0 98.99617 3837.0 101.275368 2261.0 114.019707 67720.0 115.030144 9245.0 130.01799 2687.0 148.991135 3921.0 155.985931 72466.0 194.996826 156845.0 208.987808 5187.0 210.991608 12232.0 213.015396 5204.0 230.990936 2800.0 238.986862 869240.0 250.995544 2807.0 271.013062 253848.0 271.156403 7912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105963 PEPMASS=273.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)6-2-3-7(11)8(4-6)13(16)17/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=XNJVTNSOVUSNRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105963 SCANS=3529 57.54063 2581.0 72.720993 3058.0 73.945976 3120.0 79.018173 2647.0 85.991577 2956.0 92.369888 3496.0 101.35405 2691.0 109.984291 3146.0 109.992416 10665.0 125.986687 13962.0 129.988281 3081.0 137.987366 12747.0 140.973328 4749.0 146.17662 2963.0 153.981873 13501.0 169.97641 201470.0 183.97966 3170313.0 194.989822 12754.0 197.011002 35407.0 201.990021 45336.0 213.006119 1244215.0 226.237579 3094.0 227.0215 60058.0 231.016647 179656.0 238.448654 3804.0 241.00087 896600.0 241.356171 3414.0 254.031616 26449.0 255.016754 78919.0 272.993317 5916.0 273.027618 151794.0 273.06308 21582.0 273.16803 25068.0 282.026947 3388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105964 PEPMASS=317.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)6-2-3-7(11)8(4-6)13(16)17/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=XNJVTNSOVUSNRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105964 SCANS=3530 52.5811 2026.0 53.261089 2013.0 89.181839 2518.0 104.287498 3720.0 112.985786 392276.0 114.019737 9308.0 136.206223 2415.0 155.985825 10819.0 176.170135 2605.0 176.707748 2336.0 180.973343 62008.0 181.331497 2503.0 194.996567 32660.0 195.063232 2360.0 209.971802 9199.0 210.990448 3908.0 238.986786 141853.0 248.960373 28862.0 271.013153 254996.0 296.98114 2505.0 316.986847 59173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105965 PEPMASS=255.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)6-2-3-7(11)8(4-6)13(16)17/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=XNJVTNSOVUSNRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105965 SCANS=3531 56.965389 4051.0 59.606232 2171.0 67.03521 2221.0 72.769608 1984.0 76.107353 2278.0 79.021622 15898.0 82.390999 2505.0 92.369247 2435.0 113.059517 4201.0 115.925621 2031.0 134.978653 23851.0 148.99437 4219.0 152.989014 3592.0 153.288727 1958.0 154.422882 2324.0 167.004211 8643.0 170.0 10183.0 173.494934 5224.0 176.003983 2133.0 182.469238 2150.0 182.499893 8824.0 183.008484 4691.0 183.979874 30500.0 184.983032 10672.0 185.976654 2870.0 194.998306 11463.0 195.500381 3135.0 197.011307 102760.0 204.003098 65941.0 204.504135 16027.0 205.001862 17886.0 206.531601 2279.0 210.018677 2537.0 213.008118 97486.0 213.50943 19361.0 214.006973 21789.0 215.510712 28377.0 216.014053 3403.0 216.508652 3688.0 224.516602 21861.0 225.020111 2943.0 225.513794 2828.0 226.996048 5154.0 227.021729 155237.0 234.004379 22831.0 234.505173 5199.0 235.003067 5215.0 237.146637 2498.0 240.223328 2809.0 241.001984 2975.0 243.011353 4609.0 255.018555 20934.0 255.120941 3002.0 327.619965 2404.0 473.067474 2258.0 489.019043 3196.0 532.545654 2464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105966 PEPMASS=256.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzenecarbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C#N INCHI=InChI=1S/C14H13N3O2/c1-10-7-13(18)16(2)14(19)17(10)9-12-6-4-3-5-11(12)8-15/h3-7H,9H2,1-2H3 INCHIAUX=OYGOCOVQYGJSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105966 SCANS=3532 53.255409 26369.0 58.53318 24025.0 73.957748 29546.0 89.03878 219117.0 96.044502 44451.0 104.292801 29189.0 110.023933 48625.0 116.049431 32052692.0 127.049622 52453.0 130.064896 176521.0 133.075577 191250.0 134.059952 3035042.0 139.051331 27119.0 139.880692 27867.0 147.092178 48205.0 153.065552 49561.0 156.081009 153395.0 157.075897 820331.0 157.985458 29599.0 158.059906 518105.0 171.091705 118007.0 176.07103 26117.0 182.06076 34452.0 185.403717 29034.0 197.071457 41508.0 199.086441 17663648.0 212.117615 184997.0 214.344116 27763.0 215.081436 984965.0 215.103821 46518.0 218.973572 25989.0 225.067078 57934.0 256.107697 85508216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105967 PEPMASS=278.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzenecarbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C#N INCHI=InChI=1S/C14H13N3O2/c1-10-7-13(18)16(2)14(19)17(10)9-12-6-4-3-5-11(12)8-15/h3-7H,9H2,1-2H3 INCHIAUX=OYGOCOVQYGJSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105967 SCANS=3533 51.266682 1976.0 63.97863 2058.0 69.060806 2206.0 73.955467 2596.0 90.680748 2979.0 97.369797 2224.0 150.031204 2333.0 163.033173 2628.0 191.861618 3021.0 209.018173 11190.0 213.922104 15898.0 214.442169 2180.0 223.931274 4391.0 227.02951 48877.0 231.933044 5439.0 236.938156 2697.0 237.013519 9482.0 250.044662 3030.0 255.023819 20314.0 277.978027 195696.0 278.039429 37225.0 278.089874 671630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105968 PEPMASS=254.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzenecarbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C#N INCHI=InChI=1S/C14H13N3O2/c1-10-7-13(18)16(2)14(19)17(10)9-12-6-4-3-5-11(12)8-15/h3-7H,9H2,1-2H3 INCHIAUX=OYGOCOVQYGJSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105968 SCANS=3534 58.837311 2025.0 66.75322 3138.0 82.412857 3001.0 84.658142 2144.0 86.221779 2109.0 97.132713 2453.0 102.034813 4085.0 118.671341 2463.0 119.948532 2591.0 121.344383 2282.0 177.07225 2568.0 195.415497 2322.0 197.072128 15408.0 239.070099 21260.0 254.093689 907754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105969 PEPMASS=355.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-6-(1,2,3,4-tetrahydroquinolylsulfonyl)hydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc12 INCHI=InChI=1S/C19H18N2O3S/c1-13-11-19(22)20-17-9-8-15(12-16(13)17)25(23,24)21-10-4-6-14-5-2-3-7-18(14)21/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,20,22) INCHIAUX=NITQAVSQRVIHHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105969 SCANS=3535 53.68642 2873.0 63.51852 3351.0 72.405647 2976.0 82.38797 4562.0 84.61219 3189.0 92.366524 3131.0 104.274109 4110.0 107.072693 15915.0 118.064621 14780.0 118.897949 3323.0 132.080688 300570.0 133.088547 1710511.0 135.067719 19005.0 148.07579 7103.0 150.054718 5576.0 150.091339 22975.0 152.529129 3092.0 159.067062 70004.0 160.0755 7530.0 162.055344 15820.0 175.062256 26962.0 176.069885 19629.0 178.08609 6242.0 184.996445 3792.0 191.057495 2234434.0 193.062363 6293.0 207.035278 5346.0 224.03746 127307.0 224.062515 4370.0 263.117035 25649.0 291.14798 14076.0 308.90036 7560.0 331.916656 4942.0 353.382721 4901.0 355.110626 7689447.0 356.848114 6499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105970 PEPMASS=353.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-6-(1,2,3,4-tetrahydroquinolylsulfonyl)hydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc12 INCHI=InChI=1S/C19H18N2O3S/c1-13-11-19(22)20-17-9-8-15(12-16(13)17)25(23,24)21-10-4-6-14-5-2-3-7-18(14)21/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,20,22) INCHIAUX=NITQAVSQRVIHHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105970 SCANS=3536 63.630741 2934.0 79.957123 171456.0 80.251717 2237.0 82.3974 2580.0 83.881767 2263.0 92.375031 2731.0 102.949013 3009.0 103.920738 3117.0 108.045143 5569.0 123.032761 3027.0 132.045456 5021.0 133.052689 3703.0 136.039337 3677.0 146.93837 5121.0 148.956192 4474.0 157.05481 5291.0 157.963013 3067.0 160.040146 381060.0 161.048126 14351.0 173.047958 507604.0 188.035187 11145.0 190.92894 6294.0 216.944946 4309.0 221.015091 21668.0 266.987061 4140.0 332.981415 3674.0 353.09671 1449617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105971 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=IPRIGHIBTRMTDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105971 SCANS=3537 51.9212 2931.0 52.687759 3046.0 66.51384 2455.0 69.134064 2702.0 74.316917 2769.0 74.847816 2701.0 92.379807 2792.0 105.033401 39029.0 107.377747 3577.0 118.652634 3120.0 135.044281 6866.0 151.038437 26949.0 163.039734 21690.0 185.094864 4031.0 195.079391 6262.0 213.092407 25899.0 226.062057 54654.0 240.076859 3539.0 251.071716 5906.0 254.057098 134199.0 268.070251 10789.0 269.080383 7991457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105972 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=IPRIGHIBTRMTDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105972 SCANS=3538 51.644009 2352.0 70.551277 2907.0 92.361031 3516.0 95.085312 3079.0 104.268219 4708.0 105.033592 20420.0 135.045319 3848.0 151.038666 13515.0 152.628067 3375.0 163.039139 11346.0 170.074203 3484.0 172.744934 2899.0 177.86853 3790.0 185.094894 4762.0 193.153351 3188.0 213.089951 15857.0 223.075882 3602.0 226.06102 25206.0 241.085495 5085.0 251.069397 11740.0 251.200317 14804.0 254.057144 74186.0 268.071411 4350.0 269.080292 9917717.0 270.224792 5135.0 489.539093 3230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105973 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=IPRIGHIBTRMTDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105973 SCANS=3539 69.495773 2661.0 79.939697 2301.0 80.96386 2272.0 92.386726 2992.0 104.293228 2490.0 118.668861 2360.0 136.223465 3632.0 158.486191 2545.0 180.058487 2912.0 195.045517 9868.0 196.942505 2360.0 208.052826 5299.0 209.060349 5879.0 211.076843 30041.0 222.069931 3822.0 223.040421 12838.0 224.048157 3302.0 239.070801 29565.0 250.063019 3784.0 252.0448 10319.0 266.058502 3350.0 267.066467 2778651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105974 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=IPRIGHIBTRMTDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105974 SCANS=3540 79.017998 5506.0 79.588966 2299.0 84.96035 3090.0 107.012863 37962.0 133.063782 2833.0 134.072754 47713.0 135.007812 20733.0 135.043823 11793.0 137.023026 8291.0 137.2612 2298.0 153.018402 142432.0 153.799713 2414.0 161.023651 9240.0 161.061356 2349.0 171.080612 2952.0 173.059647 3288.0 181.064926 2902.0 195.080551 5390.0 199.075409 8811.0 210.065643 2747.0 213.09169 22484.0 223.075653 26691.0 225.090057 3714.0 227.069763 39603.0 230.910812 2461.0 236.046524 9319.0 241.085861 178934.0 251.070023 86048.0 254.055283 3538.0 269.080688 363192.0 269.208313 4590.0 292.745056 2215.0 352.462738 2523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105975 PEPMASS=414.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27) INCHIAUX=BYDHVAGYYBKKKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105975 SCANS=3541 55.04216 6928.0 55.173679 5018.0 56.049881 248160.0 58.065552 255396.0 58.068859 9584.0 68.049873 7827.0 70.06543 1515939.0 72.081047 560640.0 72.084824 9384.0 73.685867 4554.0 80.04953 6143.0 82.028923 7866.0 82.052696 116842.0 82.065193 35246.0 83.060692 12230.0 84.068428 8991.0 84.08094 29497.0 85.076233 63930.0 86.09594 5611.0 96.068336 37102.0 96.827827 8580.0 97.075989 9845810.0 97.324669 7494.0 98.083763 818907.0 98.096062 34518.0 99.091583 141552.0 101.070572 10297.0 104.312881 4953.0 105.401077 4368.0 111.091522 93580.0 112.11174 6277.0 147.043427 5642.0 150.091354 8501.0 169.133438 75470.0 175.075348 95007.0 203.070648 79470.0 209.151794 33169.0 216.100952 92335.0 217.085999 23991.0 227.068558 6676.0 230.080048 8594.0 230.118027 26375.0 242.075302 5711.0 244.095947 204880.0 246.112106 78885.0 256.09668 39805.0 258.112152 236025.0 270.111603 24127.0 272.117584 9835.0 273.123901 10907.0 273.158813 29685.0 283.141968 8297.0 286.132111 59643.0 287.136658 6518.0 288.143951 11352.0 289.152985 12173.0 299.138336 23425.0 301.15387 8178128.0 329.147034 7438.0 346.173187 10575.0 412.057312 26852.0 414.23761 26103122.0 416.432373 29749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105976 PEPMASS=436.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27) INCHIAUX=BYDHVAGYYBKKKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105976 SCANS=3542 61.305931 3164.0 79.136322 3495.0 185.455582 3547.0 232.141541 60131.0 303.227295 5245.0 344.922699 3510.0 407.182709 5624.0 436.219727 7907261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105977 PEPMASS=458.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27) INCHIAUX=BYDHVAGYYBKKKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105977 SCANS=3543 58.954109 2780.0 89.387032 2533.0 92.412827 3244.0 100.596474 2843.0 136.257584 2584.0 146.205917 2248.0 214.500214 2358.0 279.590302 2415.0 321.904968 3179.0 325.762024 2754.0 339.741486 2607.0 412.225769 10442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105978 PEPMASS=448.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27) INCHIAUX=BYDHVAGYYBKKKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105978 SCANS=3544 118.69931 3206.0 132.940994 2463.0 139.261368 2606.0 184.764206 2342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105979 PEPMASS=439.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methylbutyl 2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 INCHI=InChI=1S/C26H30O6/c1-17(2)12-13-29-24(27)16-30-20-10-11-21-22(14-20)31-15-23(25(21)28)32-19-8-6-18(7-9-19)26(3,4)5/h6-11,14-15,17H,12-13,16H2,1-5H3 INCHIAUX=TVFMXYDXPCLOEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105979 SCANS=3545 57.070351 394403.0 61.530159 3570.0 62.576241 3527.0 71.085709 4492.0 71.673119 3777.0 82.39994 4281.0 94.800346 3899.0 104.283447 4261.0 111.358849 4277.0 139.720703 3857.0 161.294281 3913.0 195.028641 20017.0 225.040268 5321.0 254.056824 52579.0 255.064621 114554.0 265.107117 19039.0 267.065918 20322.0 290.457397 4737.0 313.070007 3880558.0 314.868164 4591.0 361.51059 4851.0 369.132568 133786.0 383.148346 4678728.0 424.184631 8670.0 439.210815 15877012.0 441.618835 4576.0 447.787415 4404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105980 PEPMASS=461.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methylbutyl 2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 INCHI=InChI=1S/C26H30O6/c1-17(2)12-13-29-24(27)16-30-20-10-11-21-22(14-20)31-15-23(25(21)28)32-19-8-6-18(7-9-19)26(3,4)5/h6-11,14-15,17H,12-13,16H2,1-5H3 INCHIAUX=TVFMXYDXPCLOEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105980 SCANS=3546 56.047619 2803.0 61.261559 2864.0 65.539131 2791.0 66.739799 3135.0 79.997299 3334.0 80.257301 3038.0 81.326286 2892.0 83.882378 2888.0 84.716629 3104.0 92.372337 3640.0 95.228737 3067.0 101.317734 2605.0 104.28186 3473.0 341.338745 3120.0 344.612183 3011.0 368.565125 2991.0 391.114868 5234.0 446.165649 4078.0 461.192932 4130122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105981 PEPMASS=339.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2Z)-2-benzothiazol-2-yl-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enenitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)c2nc3ccccc3s2)cc(OC)c1O INCHI=InChI=1S/C18H14N2O3S/c1-22-14-8-11(9-15(23-2)17(14)21)7-12(10-19)18-20-13-5-3-4-6-16(13)24-18/h3-9,21H,1-2H3/b12-7- INCHIAUX=PVDMSKVUICNMPI-GHXNOFRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105981 SCANS=3547 69.869202 3338.0 92.399246 4886.0 109.01078 3602.0 115.877197 3302.0 117.518806 3438.0 136.021469 26947.0 138.032196 3712.0 148.021133 7542.0 149.029144 23527.0 151.039566 3936.0 153.054398 59859.0 158.443878 3437.0 161.047516 5122.0 162.054535 7222.0 168.866959 3713.0 172.039581 6412.0 174.024811 7173.0 187.032227 146121.0 199.031311 7507.0 200.039429 18876.0 223.043182 5657.0 224.052551 21650.0 235.032364 5483.0 236.039825 13665.0 239.040085 3609.0 248.039703 46887.0 248.113907 191144.0 249.047592 64106.0 250.030777 7601.0 250.05574 111314.0 251.03714 29706.0 251.06369 71158.0 252.046738 31614.0 253.042313 58210.0 256.043732 4328.0 261.047241 65787.0 262.029877 4764.0 263.027222 32828.0 263.059906 6539.0 264.034912 109879.0 265.041595 17330.0 267.05722 7597.0 268.033844 4807.0 275.026855 5732.0 276.034882 14628.0 277.04245 240128.0 278.050446 561139.0 279.034454 49984.0 279.059998 394310.0 281.037903 28090.0 284.037598 14600.0 289.042328 27085.0 292.029419 87120.0 293.036407 37423.0 295.053131 148679.0 296.025391 4515.0 296.061554 95030.0 297.045532 18495.0 298.052795 19256.0 299.059631 5438.0 305.037598 38440.0 306.044861 80130.0 307.053558 396941.0 308.060028 21795.0 309.032013 66380.0 311.047333 17973.0 323.047546 211391.0 324.055725 195432.0 337.470123 6906.0 339.079224 9704026.0 340.699677 7681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105982 PEPMASS=337.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2Z)-2-benzothiazol-2-yl-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enenitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)c2nc3ccccc3s2)cc(OC)c1O INCHI=InChI=1S/C18H14N2O3S/c1-22-14-8-11(9-15(23-2)17(14)21)7-12(10-19)18-20-13-5-3-4-6-16(13)24-18/h3-9,21H,1-2H3/b12-7- INCHIAUX=PVDMSKVUICNMPI-GHXNOFRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105982 SCANS=3548 53.787628 2933.0 71.848061 2607.0 73.987648 3029.0 80.676147 3336.0 92.419548 3265.0 92.994652 2484.0 116.995506 3848.0 118.706253 3952.0 154.991028 4139.0 158.038773 3279.0 158.986862 3965.0 170.987335 4421.0 192.987732 3537.0 200.879761 4284.0 204.988892 5319.0 207.502365 2792.0 220.984589 24182.0 251.028336 6281.0 252.012192 11737.0 266.985626 14334.0 268.867615 10582.0 270.980713 25508.0 279.023865 46099.0 280.006561 67100.0 284.595398 2847.0 292.982605 17037.0 295.030273 11183.0 307.01825 315472.0 308.975555 5129.0 316.982666 73531.0 321.03244 6225.0 322.041595 780955.0 336.971252 173974.0 337.065277 1936561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105983 PEPMASS=332.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2-methoxyphenyl)methyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CN=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO5/c1-21-14-8-6-5-7-12(14)11-19-18(20)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-10H,11H2,1-4H3,(H,19,20) INCHIAUX=IIAZXPFCQLEITK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105983 SCANS=3549 51.023529 14940.0 59.93264 16424.0 65.038849 272378.0 67.054489 141027.0 77.038788 31146.0 78.046722 77375.0 79.054466 91346.0 81.070091 32422.0 84.590393 15643.0 91.054176 2327095.0 93.069832 1919435.0 95.049057 40594.0 104.280006 22447.0 106.041061 748314.0 107.048897 102666.0 109.028816 20065.0 109.064583 649699.0 109.82489 16777.0 111.080513 17473.0 113.023354 39248.0 113.059639 26578.0 119.060081 265502.0 120.714233 15742.0 120.722092 25717.0 121.06459 46916720.0 121.40876 22060.0 122.036217 61080.0 124.051567 301105.0 128.046906 65988.0 137.415833 18166.0 139.075058 265716.0 141.018219 86664.0 143.069687 17523.0 148.810349 17500.0 152.04628 230864.0 156.041016 160274.0 167.070663 19350.0 181.085098 167853.0 185.081512 30922.0 195.064804 28859010.0 224.091141 2685822.0 283.094299 22258.0 284.103027 22392.0 286.058197 68395.0 315.12149 1146637.0 332.148102 6638144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105984 PEPMASS=354.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2-methoxyphenyl)methyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CN=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO5/c1-21-14-8-6-5-7-12(14)11-19-18(20)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-10H,11H2,1-4H3,(H,19,20) INCHIAUX=IIAZXPFCQLEITK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105984 SCANS=3550 59.380402 2417.0 66.740318 3331.0 67.381981 2414.0 73.952347 3464.0 82.394386 2919.0 92.289978 2843.0 92.374802 4352.0 102.573738 3094.0 114.833977 2914.0 159.593109 3179.0 188.106308 2893.0 202.747421 2807.0 212.309753 2852.0 339.108368 5372.0 354.130432 3997771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105985 PEPMASS=383.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-fluorophenyl)methyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4F)CC3)c2c1 INCHI=InChI=1S/C22H23FN2O3/c1-27-18-6-7-21-19(13-18)17(12-22(26)28-21)15-25-10-8-24(9-11-25)14-16-4-2-3-5-20(16)23/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=YKPVRQNBNZTCMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105985 SCANS=3551 56.04985 44738.0 57.05801 5481.0 58.065701 6302.0 68.049942 4645.0 70.065437 27017.0 71.060631 25791.0 73.959663 4449.0 82.408607 4361.0 83.029266 53834.0 83.060608 922370.0 84.068443 249179.0 85.076218 163129.0 86.08387 21185.0 87.09182 8099.0 89.038651 4040.0 92.966789 4750.0 97.076057 509405.0 98.083633 22005.0 99.091614 24567.0 100.191338 3609.0 109.044777 6152437.0 122.052467 15232.0 137.063141 7129.0 138.071472 56596.0 149.062714 16108.0 150.070984 23008.0 151.078979 18860.0 152.086899 578401.0 161.059509 127741.0 162.068695 4358.0 163.077209 4467.0 164.086792 27412.0 165.081757 15128.0 173.106873 60640.0 174.114868 4659.0 175.076202 4976.0 177.054382 8406.0 179.094254 60452.0 182.957031 3877.0 188.046173 20855.0 189.054581 35465.0 189.071457 3726.0 190.062561 48578.0 191.069489 8339.0 191.097244 36820.0 192.105865 32390.0 193.113174 98911.0 194.12114 45393.0 195.129471 5395.0 202.061783 6397.0 202.083054 5482.0 203.069962 7430.0 203.093582 5008.0 204.102066 9018.0 205.113708 8317.0 218.081207 23219.0 219.088684 80437.0 230.08049 48230.0 231.088318 39589.0 232.096603 494785.0 244.096085 27203.0 245.126938 16002.0 246.110535 4735.0 246.135681 14394.0 256.096588 9139.0 269.095612 27600.0 271.106812 17410.0 273.122711 210567.0 274.130585 406650.0 297.090515 26072.0 312.848297 4427.0 355.189789 4904.0 383.175842 14634890.0 385.143433 6060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105986 PEPMASS=405.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-fluorophenyl)methyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4F)CC3)c2c1 INCHI=InChI=1S/C22H23FN2O3/c1-27-18-6-7-21-19(13-18)17(12-22(26)28-21)15-25-10-8-24(9-11-25)14-16-4-2-3-5-20(16)23/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=YKPVRQNBNZTCMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105986 SCANS=3552 92.387749 3307.0 95.570381 2865.0 104.299347 2661.0 118.672318 2209.0 370.185669 2432.0 405.157959 750294.0 423.171722 4550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105987 PEPMASS=300.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-2-phenylchromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2ccc(Br)cc12 INCHI=InChI=1S/C15H9BrO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H INCHIAUX=LPOZDKMXSPAATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105987 SCANS=3553 82.391907 2817.0 103.054062 11658.0 110.976761 2463.0 114.986122 2835.0 129.03302 4329.0 136.199097 3399.0 138.030426 4712.0 172.960648 5081.0 178.078354 3729.0 189.258835 3025.0 194.072464 94150.0 198.938583 23630.0 221.059601 52247.0 222.067062 47144.0 223.471786 2939.0 254.057236 11248.0 299.392334 2809.0 300.985382 5119113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105988 PEPMASS=300.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-2-phenylchromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2ccc(Br)cc12 INCHI=InChI=1S/C15H9BrO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H INCHIAUX=LPOZDKMXSPAATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105988 SCANS=3554 53.14201 4080.0 58.223869 3185.0 61.924 3682.0 64.596184 3355.0 73.941307 3547.0 82.383636 3986.0 92.359169 4239.0 92.365303 3390.0 103.054024 52868.0 120.020592 13338.0 129.033249 25380.0 130.949036 5626.0 138.030838 24223.0 165.071213 5426.0 172.959351 18478.0 178.077454 21029.0 182.954453 6827.0 194.072556 434237.0 198.938919 120523.0 216.948975 21317.0 221.059738 230449.0 222.067474 198406.0 254.057327 48500.0 299.642792 5241.0 299.977814 19307.0 300.985413 20337592.0 302.339142 4868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105989 PEPMASS=320.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=c2ccc([N+](=O)[O-])c[nH]2)cc(OC)c1OC INCHI=InChI=1S/C15H17N3O5/c1-21-12-6-10(7-13(22-2)15(12)23-3)8-16-14-5-4-11(9-17-14)18(19)20/h4-7,9H,8H2,1-3H3,(H,16,17) INCHIAUX=QWNRGYILTJJEIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105989 SCANS=3555 89.559067 3104.0 136.052231 3980.0 137.060043 12402.0 138.042236 32918.0 138.067245 4289.0 148.051804 51650.0 151.039429 2925.0 152.045227 845703.0 166.061768 28868.0 169.086151 23486.0 172.857407 2991.0 181.085617 4741653.0 181.716965 3529.0 288.095917 6598.0 320.122192 115015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105990 PEPMASS=318.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=c2ccc([N+](=O)[O-])c[nH]2)cc(OC)c1OC INCHI=InChI=1S/C15H17N3O5/c1-21-12-6-10(7-13(22-2)15(12)23-3)8-16-14-5-4-11(9-17-14)18(19)20/h4-7,9H,8H2,1-3H3,(H,16,17) INCHIAUX=QWNRGYILTJJEIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105990 SCANS=3556 56.166828 2929.0 69.371696 3035.0 79.195389 2793.0 94.017097 6350.0 112.98539 18024.0 113.988876 7654.0 119.024803 55200.0 120.010696 5450.0 120.020027 140609.0 122.01207 37416.0 136.014786 30559.0 137.02272 69548.0 138.03038 16087.0 178.051193 23306.0 180.065979 6488.0 197.072052 7305.0 211.051392 11720.0 213.066116 3680.0 218.055313 13995.0 227.045975 3505.0 227.081619 4505.0 229.06279 5078.0 241.059464 27379.0 242.070236 27521.0 243.040649 19267.0 245.056442 136635.0 255.0784 12043.0 255.592941 3123.0 257.04483 13294.0 257.092468 30395.0 258.02597 4662.0 258.06308 39738.0 259.071442 21075.0 260.078979 20018.0 270.051331 5380.0 272.067352 42896.0 273.038635 500362.0 273.085938 54258.0 274.084778 13218.0 286.048706 3510.0 286.081085 9649.0 287.053986 36592.0 288.062256 1469790.0 302.077728 452901.0 303.085632 294409.0 316.628387 4924.0 318.1091 5728858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105991 PEPMASS=354.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=c2ccc([N+](=O)[O-])c[nH]2)cc(OC)c1OC INCHI=InChI=1S/C15H17N3O5/c1-21-12-6-10(7-13(22-2)15(12)23-3)8-16-14-5-4-11(9-17-14)18(19)20/h4-7,9H,8H2,1-3H3,(H,16,17) INCHIAUX=QWNRGYILTJJEIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105991 SCANS=3557 60.561619 2538.0 65.224113 2142.0 86.443237 2094.0 118.694633 3041.0 196.336761 2217.0 227.966476 3051.0 257.913971 2412.0 288.061096 20826.0 302.07666 5637.0 303.086731 3907.0 318.108917 145160.0 333.26178 2704.0 354.086304 4869.0 362.982849 2515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105992 PEPMASS=429.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[(3-chloro-4-imidazolylphenyl)amino]sulfonyl}-4,6-dimethylhydroquinolin-2-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C20H17ClN4O3S/c1-12-7-15-13(2)9-19(26)23-20(15)18(8-12)29(27,28)24-14-3-4-17(16(21)10-14)25-6-5-22-11-25/h3-11,24H,1-2H3,(H,23,26) INCHIAUX=IHBZWGKVFIATCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105992 SCANS=3558 53.092682 3696.0 56.492729 3829.0 66.750038 6702.0 69.110092 5011.0 69.114899 3959.0 75.974548 3985.0 80.127113 4357.0 118.67112 4873.0 132.067535 5162.0 143.012543 4694.0 144.080627 555716.0 153.021637 34779.0 157.063354 5318.0 160.074493 6795.0 165.021362 27806.0 166.0289 187071.0 172.075409 498592.0 173.083511 7139.0 174.067566 32897.0 188.070358 301849.0 190.085999 591001.0 192.032043 48785.0 193.039886 4915533.0 194.047668 2095387.0 200.081589 120853.0 209.033478 6447.0 213.101059 5948.0 220.042465 5845.0 236.037064 163506.0 254.047897 108250.0 255.993622 6114.0 261.102325 32493.0 262.109955 44670.0 274.005219 9729.0 286.11618 6096.0 297.07785 6799.0 302.126556 4742.0 311.12851 21209.0 313.122406 9458.0 329.13913 219223.0 333.831818 4611.0 348.088562 83404.0 363.096802 5606.0 365.115601 470789.0 367.234283 4555.0 412.052704 7129.0 428.068665 5242.0 429.077454 16253766.0 431.392792 6986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105993 PEPMASS=427.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[(3-chloro-4-imidazolylphenyl)amino]sulfonyl}-4,6-dimethylhydroquinolin-2-o ne CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C20H17ClN4O3S/c1-12-7-15-13(2)9-19(26)23-20(15)18(8-12)29(27,28)24-14-3-4-17(16(21)10-14)25-6-5-22-11-25/h3-11,24H,1-2H3,(H,23,26) INCHIAUX=IHBZWGKVFIATCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105993 SCANS=3559 51.568722 3154.0 65.609169 2828.0 66.5597 2815.0 67.02977 16211.0 77.965477 6216.0 109.286957 3523.0 119.512413 3884.0 130.041382 4545.0 132.045319 199104.0 136.244705 4043.0 141.045761 3668.0 146.060837 63932.0 146.07254 3879.0 146.198471 3251.0 155.04776 4430.0 158.061249 7191.0 159.069427 4300.0 160.040146 28923.0 170.061005 17348.0 172.076569 129617.0 174.055771 96462.0 187.063538 108840.0 188.035217 7183.0 188.071442 80477.0 188.089722 5406.0 191.025452 82827.0 192.033066 158465.0 214.924683 3834.0 236.039154 17732.0 251.036087 14305.0 259.086304 4167.0 286.098145 23848.0 300.112732 42861.0 300.989105 5073.0 305.705902 3971.0 309.116394 16637.0 312.102509 5624.0 320.096069 4628.0 326.118408 17279.0 327.125031 150133.0 345.09256 15447.0 351.055084 5622.0 363.101868 434952.0 424.754944 4425.0 427.063873 8182377.0 429.390869 4366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105994 PEPMASS=451.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[(3-chloro-4-imidazolylphenyl)amino]sulfonyl}-4,6-dimethylhydroquinolin-2-o ne CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C20H17ClN4O3S/c1-12-7-15-13(2)9-19(26)23-20(15)18(8-12)29(27,28)24-14-3-4-17(16(21)10-14)25-6-5-22-11-25/h3-11,24H,1-2H3,(H,23,26) INCHIAUX=IHBZWGKVFIATCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105994 SCANS=3560 52.902222 2553.0 61.65723 2219.0 85.571213 2775.0 141.39328 2920.0 189.886749 2460.0 208.304245 2480.0 249.205261 2530.0 315.091522 2638.0 409.988861 2397.0 451.059387 663965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105995 PEPMASS=855.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[(3-chloro-4-imidazolylphenyl)amino]sulfonyl}-4,6-dimethylhydroquinolin-2-o ne CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C20H17ClN4O3S/c1-12-7-15-13(2)9-19(26)23-20(15)18(8-12)29(27,28)24-14-3-4-17(16(21)10-14)25-6-5-22-11-25/h3-11,24H,1-2H3,(H,23,26) INCHIAUX=IHBZWGKVFIATCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105995 SCANS=3561 64.370567 3040.0 67.055077 3215.0 67.18634 3229.0 73.222054 3360.0 73.975433 3463.0 104.319702 4398.0 115.749947 3249.0 130.306976 4025.0 136.248489 3571.0 232.73468 3720.0 427.06311 199888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105996 PEPMASS=301.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-ethyl-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2ccc(C)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H16N4OS/c1-3-19-13-12(14(20)17-9-16-13)18-15(19)21-8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,17,20) INCHIAUX=ZCGKFTXIWLYBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105996 SCANS=3562 77.038567 5494.0 78.1446 3224.0 79.054573 54096.0 95.049271 5323.0 103.05423 28991.0 104.277924 3955.0 105.069839 8292013.0 197.048904 310559.0 301.111053 1678698.0 319.016266 5772.0 320.233215 3080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105997 PEPMASS=323.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-ethyl-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2ccc(C)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H16N4OS/c1-3-19-13-12(14(20)17-9-16-13)18-15(19)21-8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,17,20) INCHIAUX=ZCGKFTXIWLYBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105997 SCANS=3563 51.21706 2425.0 66.736298 3747.0 104.278633 2993.0 105.06987 84961.0 110.096832 2916.0 125.620079 2999.0 125.792351 2846.0 127.012688 4753.0 217.013321 4312.0 218.02301 837736.0 219.030869 100313.0 219.052933 4506.0 259.049072 5620.0 321.596619 4802.0 323.09314 7744171.0 324.600708 4396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105998 PEPMASS=299.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=9-ethyl-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2ccc(C)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H16N4OS/c1-3-19-13-12(14(20)17-9-16-13)18-15(19)21-8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,17,20) INCHIAUX=ZCGKFTXIWLYBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105998 SCANS=3564 50.473129 2162.0 51.84034 2002.0 52.814171 2254.0 67.063507 2119.0 80.916656 28876.0 102.698547 2620.0 118.671158 2167.0 163.062729 11271.0 179.003143 18103.0 194.026932 446667.0 229.965179 5358.0 230.967651 48331.0 232.984894 2999.0 254.985916 10791.0 278.986755 10176.0 298.991272 20653.0 299.097382 541304.0 299.18219 10697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010105999 PEPMASS=592.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=636-24-8 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O INCHI=InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6+/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1 INCHIAUX=DBUCFOVFALNEOO-YRXNIAOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010105999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010105999 SCANS=3565 55.05468 76918.0 56.578129 4832.0 83.049316 327727.0 84.08107 6075.0 92.375633 5315.0 98.096512 112242.0 109.064621 6419.0 110.096207 80834.0 110.809464 5510.0 112.111473 28475.0 126.090897 31070.0 126.127808 45824.0 128.107025 42805.0 136.110855 6286.0 136.205978 5517.0 137.119492 6306.0 138.090759 9401.0 138.127487 109157.0 150.126877 13210.0 152.106094 10644.0 153.148834 5906.0 154.122467 124957.0 161.119354 12493.0 162.112854 7577.0 162.127426 141109.0 163.135284 54564.0 164.106583 13871.0 164.144257 43863.0 173.546646 5545.0 174.128494 9877.0 178.122589 8630.0 182.116348 9001.0 188.143005 45623.0 189.112366 6667.0 190.121246 26576.0 192.138428 9797.0 193.145493 24030.0 206.154663 11016.0 208.169937 50644.0 250.05217 5804.0 281.159241 8033.0 392.258392 36478.0 402.241302 37362.0 408.25354 12606.0 410.267853 29196.0 420.253143 255004.0 428.278595 11096.0 438.262787 614304.0 454.251007 9249.0 456.27359 2020116.0 474.284119 2349767.0 484.277008 8692.0 492.294556 1832536.0 502.293213 70275.0 508.295288 8764.0 510.321625 10775.0 520.306152 181567.0 538.315552 431963.0 556.325867 1453346.0 574.33667 2954079.0 592.347107 40287712.0 596.135193 9210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106000 PEPMASS=614.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=636-24-8 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O INCHI=InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6+/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1 INCHIAUX=DBUCFOVFALNEOO-YRXNIAOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106000 SCANS=3566 58.610561 3145.0 66.273689 3370.0 71.91996 3633.0 98.096321 21899.0 103.973053 4189.0 152.652206 3606.0 154.122604 14489.0 221.254822 4055.0 371.14859 6247.0 420.250854 5305.0 438.262634 19358.0 456.271759 41130.0 463.209564 5032.0 474.282471 76256.0 478.253723 4554.0 485.213196 6274.0 492.297791 17685.0 496.267242 23346.0 514.276855 634834.0 578.308655 13747.0 596.31781 18791.0 610.397644 4401.0 614.329224 7678768.0 618.302673 4966.0 639.190796 4362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106001 PEPMASS=590.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=636-24-8 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O INCHI=InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6+/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1 INCHIAUX=DBUCFOVFALNEOO-YRXNIAOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106001 SCANS=3567 66.326683 2724.0 66.746338 3565.0 92.382797 3121.0 99.045059 212797.0 140.230453 3145.0 172.372681 2707.0 318.062134 2965.0 320.483063 2907.0 490.281128 34264.0 590.334778 5090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106002 PEPMASS=367.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-{[4-(4-methyl(1,2,4-triazol-3-yl))phenyl]amino}propa n-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(-c3nncn3C)cc2)cc1OC INCHI=InChI=1S/C20H22N4O3/c1-24-13-22-23-20(24)14-4-7-16(8-5-14)21-11-10-17(25)15-6-9-18(26-2)19(12-15)27-3/h4-9,12-13,21H,10-11H2,1-3H3 INCHIAUX=UDCLZAYFHCUNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106002 SCANS=3568 54.791611 3230.0 71.553093 3899.0 73.948174 3679.0 79.503723 3014.0 79.589798 3163.0 79.939392 3350.0 92.371239 3256.0 108.323593 4010.0 124.052338 5481.0 132.080368 23072.0 139.075073 62437.0 146.071243 8258.0 173.082031 13581.0 174.089905 5734.0 181.085709 101382.0 187.097702 6542538.0 188.105225 39338.0 191.068649 5884.0 201.113327 23157.0 220.095795 48777.0 269.647247 3807.0 271.423035 3791.0 319.664032 4097.0 323.1492 32578.0 351.14444 147821.0 352.151367 19777.0 367.175903 8198211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106003 PEPMASS=389.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-{[4-(4-methyl(1,2,4-triazol-3-yl))phenyl]amino}propa n-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(-c3nncn3C)cc2)cc1OC INCHI=InChI=1S/C20H22N4O3/c1-24-13-22-23-20(24)14-4-7-16(8-5-14)21-11-10-17(25)15-6-9-18(26-2)19(12-15)27-3/h4-9,12-13,21H,10-11H2,1-3H3 INCHIAUX=UDCLZAYFHCUNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106003 SCANS=3569 73.08329 2963.0 91.023048 2601.0 92.376389 3390.0 209.079636 79000.0 253.219116 3066.0 275.154083 3096.0 343.240753 3673.0 374.136078 15771.0 389.157715 4859372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106004 PEPMASS=411.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-{[4-(4-methyl(1,2,4-triazol-3-yl))phenyl]amino}propa n-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(-c3nncn3C)cc2)cc1OC INCHI=InChI=1S/C20H22N4O3/c1-24-13-22-23-20(24)14-4-7-16(8-5-14)21-11-10-17(25)15-6-9-18(26-2)19(12-15)27-3/h4-9,12-13,21H,10-11H2,1-3H3 INCHIAUX=UDCLZAYFHCUNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106004 SCANS=3570 54.99929 2480.0 60.54332 2235.0 66.745621 2580.0 76.510582 2085.0 78.602432 2516.0 138.745056 2188.0 141.80397 2448.0 173.083496 5333.0 178.977264 2245.0 185.41011 2619.0 218.977371 2216.0 295.83078 2269.0 399.435608 2438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106005 PEPMASS=401.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-{[4-(4-methyl(1,2,4-triazol-3-yl))phenyl]amino}propa n-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(-c3nncn3C)cc2)cc1OC INCHI=InChI=1S/C20H22N4O3/c1-24-13-22-23-20(24)14-4-7-16(8-5-14)21-11-10-17(25)15-6-9-18(26-2)19(12-15)27-3/h4-9,12-13,21H,10-11H2,1-3H3 INCHIAUX=UDCLZAYFHCUNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106005 SCANS=3571 72.121567 2336.0 82.402031 2258.0 97.365181 2125.0 108.910149 2222.0 110.960983 2347.0 118.655457 2357.0 130.063721 2469.0 308.800842 2378.0 398.55719 3096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106006 PEPMASS=424.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(F)cc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-5-20-18(13-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-6-4-19(25)12-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=ITTXMQCYMHXRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106006 SCANS=3572 51.68515 36856.0 53.432331 39960.0 55.042278 46701.0 56.049999 1890750.0 56.754601 47232.0 58.065632 1377622.0 66.758003 39612.0 68.049927 67127.0 69.045372 52866.0 69.116249 36608.0 70.065529 9533473.0 72.04467 290644.0 72.068443 44552.0 72.081139 1377487.0 73.291573 42854.0 82.052818 700202.0 82.065269 85291.0 83.06044 58333.0 84.068413 76781.0 84.081108 94231.0 85.076347 427482.0 92.395973 61980.0 96.068443 249817.0 96.827133 53106.0 97.076134 52853964.0 98.08387 916369.0 99.091766 1292517.0 111.091614 823526.0 112.099617 61972.0 136.243515 43009.0 136.418579 41671.0 138.070755 78673.0 145.064728 759600.0 147.249496 40151.0 159.080231 87936.0 161.060242 85372.0 162.071136 40022.0 173.058762 307464.0 175.075653 241684.0 186.091385 513375.0 187.075546 207763.0 200.071518 68612.0 200.107727 197142.0 208.453613 43836.0 209.10907 199236.0 214.086029 1181913.0 216.102066 678895.0 226.085983 320722.0 228.101654 1875450.0 240.101624 87907.0 242.11702 72045.0 243.149368 212209.0 249.127518 71343.0 249.730362 52997.0 255.116257 60755.0 256.121277 411420.0 258.137939 153599.0 259.143646 71553.0 271.143799 40596768.0 396.207336 81411.0 421.936707 178159.0 424.202606 139523248.0 426.484009 100418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106007 PEPMASS=446.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(F)cc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-5-20-18(13-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-6-4-19(25)12-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=ITTXMQCYMHXRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106007 SCANS=3573 55.332661 3228.0 63.57362 3023.0 66.757637 2907.0 73.9692 3254.0 92.400101 4879.0 95.067558 3164.0 144.886063 3299.0 258.685822 3461.0 260.772247 3151.0 272.11731 19329.0 443.747009 6801.0 446.184387 8791849.0 448.641571 6799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106008 PEPMASS=422.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(F)cc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-5-20-18(13-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-6-4-19(25)12-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=ITTXMQCYMHXRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106008 SCANS=3574 54.024979 2560.0 73.99852 3077.0 76.973831 2420.0 82.02961 12045.0 85.527359 2400.0 90.319733 2717.0 104.628166 2555.0 124.056686 97508.0 131.050262 4644.0 155.276108 2558.0 161.059067 2709.0 162.534363 2648.0 163.065994 2851.0 171.081528 4097.0 172.076752 13266.0 173.060989 14720.0 181.078369 50847.0 187.06366 13168.0 188.071854 11802.0 200.071716 14153.0 205.077454 4106.0 207.093781 23988.0 209.109161 55179.0 214.087234 15406.0 216.102432 16287.0 221.109299 3521.0 224.120682 14178.0 226.489487 2672.0 250.136368 52080.0 253.993835 3204.0 269.13028 10439.0 271.145721 51448.0 297.123535 5738.0 340.496582 2786.0 354.115662 12197.0 422.188782 1239000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106009 PEPMASS=468.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(F)cc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-5-20-18(13-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-6-4-19(25)12-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=ITTXMQCYMHXRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106009 SCANS=3575 95.630768 2530.0 104.343033 2638.0 111.834846 2567.0 120.294724 2176.0 129.964447 2437.0 217.28688 2229.0 237.224854 2165.0 327.34375 2691.0 422.187866 38085.0 522.084412 2417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106010 PEPMASS=328.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]quinazolin-4-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cnc(CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C17H17N3O2S/c1-10-8-18-14(11(2)15(10)22-3)9-23-17-19-13-7-5-4-6-12(13)16(21)20-17/h4-8H,9H2,1-3H3,(H,19,20,21) INCHIAUX=VNVBLZCHPUPMDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106010 SCANS=3576 53.039131 8569.0 71.705627 3481.0 73.945473 4429.0 77.038788 7335.0 79.054489 20822.0 80.049637 6781.0 88.011482 3999.0 91.054207 39975.0 92.049988 4464.0 92.368439 4204.0 93.070023 309140.0 94.041237 7893.0 95.04937 4071.0 103.054298 5207.0 118.06488 19288.0 120.080833 2332401.0 122.096222 6512.0 135.067932 6951.0 136.075684 110215.0 138.091309 35045.0 147.055237 134688.0 147.068542 5840.0 149.082993 30288.0 150.0914 1531895.0 151.100342 6518.0 160.062943 108333.0 162.001358 5373.0 166.032852 5727.0 168.101944 3282988.0 169.055115 5936.0 170.105072 4496.0 182.063461 2061316.0 183.07077 4584.0 191.117767 95260.0 264.11261 6918.0 266.12854 8419.0 278.092041 8715.0 279.100647 43071.0 280.10788 127508.0 294.123535 125091.0 295.131134 758848.0 311.083679 14237.0 326.577057 6415.0 328.111023 11676614.0 329.65686 4216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106011 PEPMASS=350.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]quinazolin-4-ol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cnc(CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C17H17N3O2S/c1-10-8-18-14(11(2)15(10)22-3)9-23-17-19-13-7-5-4-6-12(13)16(21)20-17/h4-8H,9H2,1-3H3,(H,19,20,21) INCHIAUX=VNVBLZCHPUPMDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106011 SCANS=3577 60.519772 2244.0 60.529911 2980.0 68.794746 2624.0 80.149513 2245.0 81.216461 2799.0 81.503761 2249.0 90.102409 2612.0 124.592163 2595.0 132.873688 2912.0 162.311066 2409.0 263.543243 2488.0 289.546295 2631.0 349.367249 2526.0 350.093109 2213616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106012 PEPMASS=326.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]quinazolin-4-ol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cnc(CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C17H17N3O2S/c1-10-8-18-14(11(2)15(10)22-3)9-23-17-19-13-7-5-4-6-12(13)16(21)20-17/h4-8H,9H2,1-3H3,(H,19,20,21) INCHIAUX=VNVBLZCHPUPMDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106012 SCANS=3578 57.975121 31707.0 73.948723 2807.0 91.069633 2350.0 101.665138 2874.0 109.998398 2182.0 116.038513 4524.0 125.932419 2283.0 126.763992 2689.0 136.199936 3422.0 139.618912 2573.0 145.040421 2789.0 176.004807 52014.0 177.012802 731130.0 191.027908 4304.0 196.025177 3337.0 241.579025 2577.0 276.077606 31001.0 277.085571 36865.0 278.093933 10337.0 279.858063 5189.0 292.108978 53640.0 311.073883 10968.0 326.096832 887911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106013 PEPMASS=289.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-(piperazinylmethyl)chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCNCC3)c2c1 INCHI=InChI=1S/C16H20N2O3/c1-2-20-13-3-4-15-14(10-13)12(9-16(19)21-15)11-18-7-5-17-6-8-18/h3-4,9-10,17H,2,5-8,11H2,1H3 INCHIAUX=CJHWOLKPDGBELM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106013 SCANS=3579 56.046741 7553.0 56.049931 229679.0 57.057812 39251.0 58.06554 56595.0 58.06805 3733.0 68.049911 28699.0 70.06546 229479.0 71.060677 23259.0 72.081017 8338.0 73.076347 53037.0 73.942123 4110.0 74.35331 3765.0 79.424889 3662.0 82.065521 16740.0 83.06057 123812.0 84.068398 895224.0 85.076187 1363858.0 86.083992 299739.0 87.091766 167869.0 90.976547 7153.0 92.362633 4708.0 97.075996 410084.0 98.083633 58999.0 99.091637 401598.0 104.270653 3565.0 105.069923 17232.0 106.065559 5304.0 110.060097 5252.0 110.083977 4821.0 111.091087 3880.0 113.070839 17237.0 119.049278 7481.0 121.064507 6026.0 123.091614 25361.0 125.107079 6791.0 131.049408 5217.0 133.064575 100971.0 133.63353 3959.0 135.043854 16471.0 137.060181 6066.0 139.086624 7439.0 145.06459 5156.0 147.043823 203898.0 147.057114 7091.0 147.080017 15726.0 149.059616 81946.0 151.074722 4618.0 151.086456 24039.0 159.04332 32042.0 161.060013 4903.0 161.095947 6010.0 163.074783 39120.0 175.039108 149300.0 175.075165 1037846.0 177.054398 82752.0 177.090698 67062.0 188.071121 6019.0 189.090851 156059.0 190.08551 5775.0 191.069931 564932.0 201.090164 9430.0 202.084167 5879.0 203.070053 591919.0 204.10083 36957.0 205.085632 256341.0 209.224075 6623.0 209.24173 5102.0 214.086105 6653.0 216.101501 44542.0 217.086563 40975.0 218.081467 24280.0 218.1185 40146.0 228.100693 4845.0 231.087677 6916.0 232.097397 37683.0 232.133163 23166.0 234.111908 16043.0 237.906815 15092.0 244.095947 97819.0 245.164505 8328.0 246.111877 696046.0 246.133911 30703.0 247.14296 15626.0 260.128021 168973.0 261.124207 7586.0 261.158203 74453.0 265.902283 7012.0 271.143066 76943.0 272.12796 33558.0 287.137238 6383.0 287.88324 9586.0 289.153992 18294626.0 290.43222 15943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106014 PEPMASS=311.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-(piperazinylmethyl)chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCNCC3)c2c1 INCHI=InChI=1S/C16H20N2O3/c1-2-20-13-3-4-15-14(10-13)12(9-16(19)21-15)11-18-7-5-17-6-8-18/h3-4,9-10,17H,2,5-8,11H2,1H3 INCHIAUX=CJHWOLKPDGBELM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106014 SCANS=3580 51.939812 1853.0 55.580181 1956.0 63.32325 1888.0 66.491989 2273.0 120.544762 2042.0 136.192261 2853.0 169.291245 2423.0 182.028183 2091.0 209.281708 3994.0 209.301056 2433.0 212.752182 2387.0 263.799652 2679.0 266.944183 2717.0 311.136047 459223.0 329.145172 28350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106015 PEPMASS=693.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1L9PTI CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1 INCHI=InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24?,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 INCHIAUX=GAOZTHIDHYLHMS-QPJULDDXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106015 SCANS=3581 51.346359 35299.0 59.931591 40613.0 84.104553 46478.0 121.950897 41362.0 165.051956 103338.0 197.078476 924762.0 237.109085 421957.0 255.1203 1079350.0 321.202576 243405.0 363.214081 85571.0 383.253815 89476.0 405.263214 358548.0 443.276306 2460156.0 445.259735 68470.0 461.286987 16926296.0 463.266571 463227.0 475.301086 176732.0 479.297638 13543967.0 481.315887 44659.0 483.307709 1713967.0 489.284485 239706.0 491.297516 463797.0 501.31839 6685766.0 507.293976 255498.0 523.336853 355804.0 529.310974 77555.0 531.329956 205463.0 541.348877 1564827.0 559.350708 334660.0 563.367493 618896.0 575.356384 391424.0 577.37384 818384.0 581.381409 4830138.0 599.391479 3683974.0 605.369019 91322.0 613.40802 60402.0 617.400391 1597675.0 625.368958 275294.0 631.415466 99137.0 639.381348 365373.0 643.38031 245400.0 649.425842 198432.0 657.39624 3484704.0 661.39563 84606.0 675.407654 29835912.0 688.721619 176843.0 693.418335 210896976.0 698.17218 133285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106016 PEPMASS=669.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1L9PTI CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1 INCHI=InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24?,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 INCHIAUX=GAOZTHIDHYLHMS-QPJULDDXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106016 SCANS=3582 82.404449 4334.0 87.044746 16895.0 91.110077 2832.0 101.060623 13595.0 104.290314 3312.0 112.240059 2769.0 137.097076 4341.0 402.986603 3944.0 415.758026 3059.0 635.980713 3071.0 669.422424 313346.0 692.358032 3098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106017 PEPMASS=688.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1L9PTI CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1 INCHI=InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24?,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 INCHIAUX=GAOZTHIDHYLHMS-QPJULDDXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106017 SCANS=3583 55.160091 3251.0 57.034081 6057.0 69.070236 3212.0 81.069946 6762.0 82.393982 4414.0 83.049377 6801.0 83.085808 5830.0 85.028763 3754.0 93.069931 6045.0 95.085823 4161.0 97.064583 4066.0 107.085518 58271.0 109.101387 7203.0 111.080704 12843.0 113.096367 3072.0 117.054771 4644.0 119.08567 3949.0 121.065071 7162.0 121.101059 12407.0 123.080612 18589.0 124.755966 3092.0 125.059738 6063.0 125.096138 147195.0 127.075462 4836.0 131.0858 3923.0 133.101685 6895.0 135.080643 4172.0 137.096252 16849.0 139.075119 5026.0 139.112015 18665.0 143.107361 3640.0 149.096024 68036.0 151.111526 3939.0 159.11644 3399.0 161.096054 7195.0 161.133499 4694.0 165.090546 3597.0 167.106873 19580.0 171.116379 4246.0 177.127472 16741.0 179.142899 12286.0 181.121368 4361.0 188.949295 3346.0 189.12793 16056.0 195.137711 6505.0 208.181747 10413.0 208.200516 4459.0 217.122971 6327.0 235.133194 5397.0 261.184509 30786.0 267.159332 13537.0 279.194885 36781.0 301.217285 4569.0 319.227539 19122.0 385.274506 6696.0 403.283997 20614.0 421.294128 122049.0 425.305756 6704.0 443.315765 35354.0 461.325745 285480.0 475.308197 4687.0 538.278564 3968.0 581.382446 7352.0 599.394409 19203.0 603.388 4648.0 617.404541 204699.0 617.520813 7081.0 635.414734 321136.0 653.425781 218697.0 671.444824 4070.0 685.692444 3300.0 688.462646 179661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106018 PEPMASS=418.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]acet amide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=NC2CCCCC2)cc1 INCHI=InChI=1S/C26H31N3O2/c1-31-20-13-11-18(12-14-20)26-25-22(21-9-5-6-10-23(21)28-25)15-16-29(26)17-24(30)27-19-7-3-2-4-8-19/h5-6,9-14,19,26,28H,2-4,7-8,15-17H2,1H3,(H,27,30) INCHIAUX=JBBLCTXSNSOSSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106018 SCANS=3584 55.054779 18307.0 59.060791 29718.0 66.214188 2938.0 69.045052 6949.0 70.029022 3982.0 73.777634 3389.0 76.775642 3600.0 83.085701 130713.0 83.091362 5007.0 86.458488 3412.0 87.055473 631789.0 92.38623 5492.0 98.096443 283036.0 100.112022 4164.0 104.295273 4912.0 112.11203 495447.0 121.064697 173400.0 138.957809 3252.0 144.080734 219850.0 145.064377 35641.0 148.075546 18392.0 151.123535 4382.0 169.133453 3738748.0 171.092255 6557.0 193.096252 30885.0 204.362564 3752.0 217.089386 4132.0 218.096008 23871.0 219.104828 7546.0 230.096436 15962.0 231.103104 7767.0 235.098923 22654.0 236.106628 291098.0 247.098587 15907.0 248.107666 17255.0 250.122375 3425835.0 262.122284 934757.0 264.137756 8388.0 269.164307 20281.0 275.1409 5548.0 275.174744 144436.0 277.133606 14463.0 291.148529 109635.0 297.183105 6451.0 310.191101 18823.0 319.143951 6608.0 418.248138 3775467.0 427.648041 3912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106019 PEPMASS=440.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]acet amide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=NC2CCCCC2)cc1 INCHI=InChI=1S/C26H31N3O2/c1-31-20-13-11-18(12-14-20)26-25-22(21-9-5-6-10-23(21)28-25)15-16-29(26)17-24(30)27-19-7-3-2-4-8-19/h5-6,9-14,19,26,28H,2-4,7-8,15-17H2,1H3,(H,27,30) INCHIAUX=JBBLCTXSNSOSSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106019 SCANS=3585 50.97427 2505.0 53.55389 2540.0 63.58363 2525.0 92.385239 2920.0 104.295731 3460.0 118.667847 3721.0 133.262726 2695.0 191.115341 623453.0 199.01651 2751.0 232.142303 3130.0 360.505554 3393.0 440.230194 3490266.0 458.238525 4596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106020 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flavokawain b CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)C=Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+ INCHIAUX=QKQLSQLKXBHUSO-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106020 SCANS=3586 73.954727 3391.0 91.054466 49401.0 92.379723 3588.0 95.048912 4821.0 97.064949 3040.0 103.0541 86663.0 105.033943 4855.0 107.048866 5016.0 111.044083 4770.0 125.060043 5530.0 131.049042 680300.0 138.030533 4091.0 151.038742 6457.0 151.075409 3621.0 153.054596 5822.0 166.02594 37930.0 179.07016 20729.0 180.420334 5057.0 181.049301 7207621.0 181.681061 7312.0 184.03624 24995.0 194.057266 4230.0 199.060089 5279.0 201.089325 3194.0 207.063934 3219.0 225.090744 7645.0 243.101013 99378.0 253.084717 7499.0 262.339722 3493.0 267.101227 23271.0 270.088745 7043.0 283.870575 4854.0 285.111603 6279454.0 285.332245 28478.0 286.361572 4813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106021 PEPMASS=370.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(=O)N3CCCc4ccccc43)n(C)c2n1 INCHI=InChI=1S/C18H19N5O2S/c1-11-19-16-15(17(25)20-11)21-18(22(16)2)26-10-14(24)23-9-5-7-12-6-3-4-8-13(12)23/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,19,20,25) INCHIAUX=JBNROCKALOHPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106021 SCANS=3587 50.243259 2800.0 55.664619 3209.0 68.154984 3275.0 82.302643 3533.0 84.012787 3389.0 84.986343 3941.0 118.065018 259511.0 118.646103 4480.0 128.752396 3102.0 146.059891 96050.0 146.096466 30052.0 147.916733 3484.0 154.007339 5063.0 157.964096 4122.0 163.061981 3763.0 165.077057 18377.0 172.075363 6056.0 174.090912 38736.0 195.03334 1007632.0 209.048935 996422.0 220.213684 3490.0 222.019592 5908.0 223.565048 4031.0 233.525711 4561.0 236.09668 5753.0 237.043701 9748250.0 237.995941 5129.0 250.076202 5373.0 303.742706 3576.0 370.132355 728115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106022 PEPMASS=392.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(=O)N3CCCc4ccccc43)n(C)c2n1 INCHI=InChI=1S/C18H19N5O2S/c1-11-19-16-15(17(25)20-11)21-18(22(16)2)26-10-14(24)23-9-5-7-12-6-3-4-8-13(12)23/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,19,20,25) INCHIAUX=JBNROCKALOHPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106022 SCANS=3588 54.673012 2890.0 64.089737 2963.0 82.392303 4091.0 102.648972 3027.0 118.06498 7286.0 120.621231 3148.0 132.080475 6655.0 146.059952 19813.0 154.062164 7534.0 164.93544 3225.0 174.091248 17790.0 187.059158 18784.0 191.729721 3673.0 196.07283 28229.0 212.320709 3738.0 218.02298 783965.0 219.030838 100836.0 227.053406 29271.0 231.031158 65384.0 232.044495 3843.0 259.025513 393545.0 306.946503 3866.0 377.089905 3615.0 392.114441 10260224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106023 PEPMASS=368.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(=O)N3CCCc4ccccc43)n(C)c2n1 INCHI=InChI=1S/C18H19N5O2S/c1-11-19-16-15(17(25)20-11)21-18(22(16)2)26-10-14(24)23-9-5-7-12-6-3-4-8-13(12)23/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,19,20,25) INCHIAUX=JBNROCKALOHPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106023 SCANS=3589 57.975121 19542.0 63.263512 2361.0 71.61377 2425.0 81.768021 2405.0 92.381943 3971.0 101.196609 2369.0 132.056549 3632.0 158.816605 3065.0 161.046463 3568.0 163.0625 163299.0 164.028641 4300.0 192.023254 12243.0 193.018005 21271.0 194.026779 1310103.0 207.034454 121971.0 208.042938 6255.0 224.768829 2994.0 235.029465 692350.0 243.775467 2869.0 325.11319 38934.0 368.118774 607618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106024 PEPMASS=337.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OC INCHI=InChI=1S/C17H14Cl2O3/c1-21-16-8-5-12(9-17(16)22-2)15(20)7-4-11-3-6-13(18)10-14(11)19/h3-10H,1-2H3/b7-4+ INCHIAUX=ROEWVZKDIRTGTM-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106024 SCANS=3590 52.845871 11705.0 63.627171 33308.0 63.631161 25158.0 82.457649 14686.0 84.864342 11929.0 99.023209 19884.0 135.000824 73864.0 136.007294 632053.0 156.395645 12413.0 158.976288 62974.0 163.07486 14451.0 164.002441 16815.0 165.054489 386023.0 170.976212 10653807.0 188.987762 10983.0 191.06926 13718.0 198.248016 25858.0 198.971085 54020324.0 199.699371 26911.0 209.438095 26656.0 212.001755 71128.0 271.048218 13298.0 277.01767 13884.0 301.062622 119863.0 302.066132 82149.0 305.012817 55055.0 306.020813 93386.0 309.042084 14207.0 319.028076 48250.0 322.016052 57654.0 335.444916 33252.0 337.038605 42256180.0 338.643127 25449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106025 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106025 SCANS=3591 58.362492 2163.0 73.316719 2452.0 82.411797 2627.0 85.174728 2343.0 92.395462 3012.0 121.041191 2839.0 146.961197 3103.0 148.956558 10633.0 149.023056 2671.0 151.00322 3873.0 176.276199 2495.0 212.904709 2394.0 216.966354 3159.0 222.351181 2109.0 241.061798 2386.0 285.040558 453047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106026 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106026 SCANS=3592 50.569561 2086.0 53.63459 2173.0 102.313362 2134.0 102.495743 2314.0 103.760963 1996.0 118.656303 2530.0 148.957031 19369.0 151.003693 4448.0 166.020035 2215.0 213.055634 2817.0 216.922623 10719.0 216.944717 3242.0 216.966003 2805.0 229.051071 2846.0 256.920166 2440.0 285.040771 686506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106027 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106027 SCANS=3593 52.13084 3448.0 68.997581 5427.0 73.960716 4456.0 82.406883 3738.0 92.386787 4222.0 105.033623 8390.0 107.049004 7645.0 110.901176 3871.0 111.007607 46873.0 121.028526 136526.0 127.039291 5632.0 133.028427 41191.0 135.043533 4416.0 137.023331 38391.0 141.070084 4189.0 145.063828 5510.0 147.043503 26739.0 153.018188 172416.0 157.063843 5340.0 165.018127 146709.0 169.066452 4181.0 175.03981 4433.0 183.028885 80701.0 185.060059 22647.0 189.053207 14828.0 197.058884 8144.0 203.035751 5375.0 203.068283 4029.0 213.054199 83708.0 231.064896 57995.0 241.005203 4601.0 241.048935 79038.0 258.052094 69806.0 259.059692 40014.0 263.055206 4894.0 269.043274 24198.0 270.051544 7301.0 285.793854 25919.0 286.047699 6092.0 287.05484 19327476.0 288.320038 28238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106028 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106028 SCANS=3594 53.368019 3584.0 58.192669 3426.0 61.04055 3581.0 63.023411 25676.0 65.002724 9627.0 70.312218 3590.0 74.548058 3677.0 83.013367 45285.0 93.034416 59383.0 95.01355 15615.0 104.306198 4028.0 107.013779 100371.0 108.021507 5160.0 109.029167 25612.0 113.46357 3554.0 115.67807 3749.0 117.034813 5990.0 118.679314 4759.0 119.013481 4335.0 121.028999 8649.0 123.008537 16321.0 130.042389 3788.0 133.029129 9141.0 135.009201 29540.0 137.023727 9340.0 141.070618 8404.0 143.049744 25372.0 145.029221 21691.0 145.065353 5404.0 147.009232 4277.0 151.003464 239409.0 154.04245 47843.0 155.050415 19938.0 157.028687 7372.0 157.065186 24121.0 159.044617 38043.0 161.024384 14467.0 163.003159 61586.0 164.011139 20382.0 165.019379 23704.0 167.050034 19945.0 168.057907 6311.0 169.014313 42155.0 169.065613 111543.0 171.045059 55372.0 173.024124 24906.0 173.060974 8574.0 184.05394 6407.0 185.060532 124317.0 187.039978 66628.0 189.05603 8665.0 192.005875 6007.0 195.044952 23369.0 196.000183 5910.0 196.053558 7883.0 197.061188 20489.0 198.032272 15854.0 199.039383 34731.0 201.056244 31420.0 209.937347 7596.0 211.039993 46820.0 212.045807 7580.0 213.055679 99597.0 214.026749 48537.0 215.034409 46169.0 217.050613 5754.0 219.030106 7850.0 227.034637 23195.0 229.026535 5899.0 229.050644 169496.0 239.034576 80063.0 240.041489 24539.0 241.050018 50486.0 243.03006 60654.0 255.029602 16347.0 256.036438 16721.0 257.045166 155532.0 267.02829 22919.0 268.038361 16169.0 283.783966 12889.0 284.031189 28790.0 284.701233 18770.0 285.040253 24200916.0 286.306366 14804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106029 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106029 SCANS=3595 59.66787 2845.0 66.736763 3935.0 68.997597 4315.0 73.946663 3123.0 82.3908 4036.0 85.893158 3094.0 87.709908 3099.0 104.275307 4533.0 106.809097 3256.0 111.007477 25974.0 121.028481 82355.0 127.038071 4624.0 129.08699 3941.0 131.302216 3265.0 133.028305 25140.0 137.023026 7682.0 138.302231 2648.0 145.06427 4475.0 147.043808 14243.0 153.018265 95583.0 165.018143 87022.0 183.028564 38909.0 185.060669 5531.0 201.515472 3715.0 203.071899 3415.0 210.928406 5830.0 213.053635 52523.0 231.064606 34998.0 241.049316 36014.0 245.931122 7790.0 258.051361 34394.0 259.059326 21020.0 263.940979 14026.0 269.043396 12118.0 270.050293 4244.0 287.054871 12027952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106030 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106030 SCANS=3596 51.119709 2274.0 60.614182 2542.0 79.726112 2246.0 84.178993 2253.0 121.02832 4822.0 143.957352 2494.0 153.01825 4595.0 157.383514 2586.0 165.018372 3372.0 183.029221 2895.0 231.066513 2943.0 263.904266 10524.0 287.054321 1021113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106031 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106031 SCANS=3597 52.316929 2448.0 60.547031 2768.0 66.753807 3321.0 73.966476 3414.0 74.031723 2690.0 80.405838 2532.0 107.536034 2971.0 136.233826 3239.0 208.77037 13108.0 217.084686 2658.0 285.040344 173537.0 288.615814 2989.0 290.211639 3106.0 304.913208 4977.0 434.873016 10468.0 502.859222 3428.0 538.692871 2549.0 548.627869 2904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106032 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106032 SCANS=3598 59.62009 2840.0 65.76062 3082.0 118.65303 2943.0 174.956924 3851.0 208.454697 10625.0 285.041016 176238.0 304.912872 3389.0 379.744995 2680.0 434.872589 6558.0 534.080078 2821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106033 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106033 SCANS=3599 52.886181 2504.0 58.489891 2521.0 66.752586 3009.0 104.306084 2682.0 213.540024 2413.0 285.040375 47323.0 434.868744 4257.0 464.329224 2884.0 474.481995 2660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106034 PEPMASS=432.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C23H26ClNO5/c1-12-19(23(28)30-14-6-3-4-7-14)20(21-16(25-12)8-5-9-17(21)26)13-10-15(24)22(27)18(11-13)29-2/h10-11,14,20,25,27H,3-9H2,1-2H3 INCHIAUX=VFTYKWFECKNQNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106034 SCANS=3600 69.070084 5940.0 73.951736 3441.0 82.397614 3388.0 88.51516 3963.0 96.670593 3498.0 100.330116 3224.0 128.643616 3430.0 157.967346 4248.0 160.076111 3887.0 161.083786 4151.0 174.594513 3273.0 188.07048 36411.0 188.09584 2944.0 205.318619 4986.0 206.080948 5624944.0 206.847473 5970.0 274.14328 4536406.0 310.10672 5864.0 331.058594 12101.0 344.494263 3936.0 346.083374 146894.0 349.584015 5009.0 364.093933 14056.0 403.115875 3427.0 432.156219 237205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106035 PEPMASS=430.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C23H26ClNO5/c1-12-19(23(28)30-14-6-3-4-7-14)20(21-16(25-12)8-5-9-17(21)26)13-10-15(24)22(27)18(11-13)29-2/h10-11,14,20,25,27H,3-9H2,1-2H3 INCHIAUX=VFTYKWFECKNQNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106035 SCANS=3601 60.008179 2656.0 66.745811 2759.0 66.967003 3087.0 79.261803 2867.0 95.309357 2779.0 98.500763 3804.0 117.275703 3067.0 121.749603 3112.0 136.219116 5346.0 141.982635 1000319.0 145.347977 3547.0 148.040375 6945.0 150.5672 3173.0 157.006104 329381.0 157.976669 3921.0 158.060638 12976.0 160.076614 87124.0 162.055359 5017.0 174.055573 5276.0 191.05864 3561.0 202.854752 3662.0 203.058945 61395.0 204.066605 57793.0 209.95665 5145.0 220.643295 3023.0 223.209976 3614.0 228.138962 5566.0 235.048538 39688.0 265.074829 3818.0 272.12912 425919.0 293.069733 5945.0 303.218811 4195.0 314.023804 3726.0 328.03891 4136.0 329.045898 5783.0 344.068604 36103.0 344.359222 3313.0 376.172546 3338.0 415.117157 4075.0 430.142639 3205715.0 438.289459 3546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106036 PEPMASS=454.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C23H26ClNO5/c1-12-19(23(28)30-14-6-3-4-7-14)20(21-16(25-12)8-5-9-17(21)26)13-10-15(24)22(27)18(11-13)29-2/h10-11,14,20,25,27H,3-9H2,1-2H3 INCHIAUX=VFTYKWFECKNQNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106036 SCANS=3602 54.278389 2671.0 67.30999 3204.0 70.968727 3127.0 84.84243 2953.0 92.376907 2837.0 95.707771 3262.0 110.925461 3072.0 117.813103 3414.0 118.65432 2888.0 121.593384 3452.0 136.206665 3126.0 143.483566 2956.0 143.972061 3225.0 184.072906 52390.0 202.082138 4967.0 228.062683 97993.0 330.090302 18265.0 386.075653 341979.0 427.102539 4483.0 454.138275 4656639.0 472.150818 49243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106037 PEPMASS=476.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C23H26ClNO5/c1-12-19(23(28)30-14-6-3-4-7-14)20(21-16(25-12)8-5-9-17(21)26)13-10-15(24)22(27)18(11-13)29-2/h10-11,14,20,25,27H,3-9H2,1-2H3 INCHIAUX=VFTYKWFECKNQNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106037 SCANS=3603 60.12204 2476.0 73.957123 2975.0 86.202248 2735.0 92.381538 2689.0 104.290253 3217.0 118.658073 2233.0 141.982574 33167.0 156.397202 2372.0 157.006256 3504.0 157.97403 2800.0 208.146698 12640.0 235.961441 2712.0 272.12973 21526.0 303.245667 4718.0 430.142822 151246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106038 PEPMASS=307.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=GHBGIGNVHCVPTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106038 SCANS=3604 63.02346 65279.0 67.258049 32442.0 82.4002 34852.0 89.038597 427013.0 92.379417 37323.0 98.999588 146244.0 114.815247 45628.0 125.015282 158111200.0 156.433182 42964.0 166.041351 47048.0 182.026917 75061.0 195.032974 249441.0 271.064697 255845.0 307.041077 53569592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106039 PEPMASS=329.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=GHBGIGNVHCVPTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106039 SCANS=3605 51.5779 2639.0 56.101151 2521.0 69.02076 2859.0 70.630051 2706.0 79.473053 2920.0 91.380257 2828.0 92.379181 3061.0 98.984169 42314.0 104.278091 3189.0 107.490997 3268.0 116.096024 3338.0 118.654419 2731.0 123.662292 2918.0 125.015022 6998.0 127.012016 20357.0 174.991714 7234.0 176.9888 5017.0 177.527618 2907.0 204.007462 550780.0 231.717133 3486.0 252.996628 3397.0 271.064789 6280.0 323.031921 3542.0 327.44165 3140.0 327.485199 6088.0 329.022919 7359600.0 330.568695 5310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106040 PEPMASS=305.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=GHBGIGNVHCVPTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106040 SCANS=3606 75.359642 2094.0 85.696243 2339.0 92.393929 2373.0 104.303818 2965.0 121.026222 2241.0 136.234177 2948.0 146.961212 19319.0 149.046875 17125.0 154.992111 3021.0 157.998169 3896.0 166.549591 2619.0 174.955795 91258.0 179.003586 3032.0 180.010895 356173.0 220.984268 9830.0 224.86499 2446.0 240.990738 2580.0 304.913208 15273.0 304.985992 21776.0 305.026703 311603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106041 PEPMASS=465.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(azaperhydroepinylsulfonyl)phenyl phenothiazin-10-yl ketone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C25H24N2O3S2/c28-25(27-21-12-3-5-14-23(21)31-24-15-6-4-13-22(24)27)19-10-9-11-20(18-19)32(29,30)26-16-7-1-2-8-17-26/h3-6,9-15,18H,1-2,7-8,16-17H2 INCHIAUX=ZGDBTVRMXNSQHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106041 SCANS=3607 75.943977 2518.0 92.369347 3148.0 96.081078 3336.0 98.096352 42161.0 105.033386 246068.0 120.020447 13292.0 121.028297 79728.0 136.015152 12040.0 137.587357 2846.0 168.995193 200789.0 175.8629 2789.0 189.113907 18204.0 190.122299 111729.0 192.350784 3015.0 198.036667 20514.0 199.044739 44623.0 217.108231 5452.0 218.116974 42866.0 266.084106 1293512.0 274.067017 3665.0 276.047424 11491.0 284.09494 21155.0 302.063141 13779.0 306.057373 3414.0 396.691284 2881.0 434.937897 2914.0 457.257721 2959.0 465.129364 676159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106042 PEPMASS=487.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(azaperhydroepinylsulfonyl)phenyl phenothiazin-10-yl ketone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C25H24N2O3S2/c28-25(27-21-12-3-5-14-23(21)31-24-15-6-4-13-22(24)27)19-10-9-11-20(18-19)32(29,30)26-16-7-1-2-8-17-26/h3-6,9-15,18H,1-2,7-8,16-17H2 INCHIAUX=ZGDBTVRMXNSQHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106042 SCANS=3608 50.717621 2649.0 106.885597 2902.0 111.57473 3137.0 123.337982 2737.0 209.79483 2792.0 215.082123 3126.0 216.588959 2453.0 223.924057 2540.0 242.93364 2751.0 350.892975 3892.0 487.111603 1101072.0 505.125153 25799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106043 PEPMASS=444.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-4-8-17(9-5-14)23-27-19(16(3)31-23)12-32-24-28-20-21(25-13-26-22(20)30)29(24)18-10-6-15(2)7-11-18/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=FJMIWWZOCSYGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106043 SCANS=3609 59.36034 2953.0 66.736221 3574.0 69.033722 7004.0 72.160133 2913.0 77.295387 3357.0 78.035843 3717.0 117.070229 3941.0 118.065002 469588.0 119.049751 4730.0 124.853554 2986.0 127.094093 3411.0 136.200165 3477.0 186.091187 4663682.0 227.11792 17509.0 259.033051 5793.0 259.064362 226908.0 444.148132 2679929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106044 PEPMASS=466.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-4-8-17(9-5-14)23-27-19(16(3)31-23)12-32-24-28-20-21(25-13-26-22(20)30)29(24)18-10-6-15(2)7-11-18/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=FJMIWWZOCSYGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106044 SCANS=3610 73.409821 3335.0 74.617569 3105.0 118.064957 141872.0 118.648483 3849.0 126.7351 3202.0 186.091141 805130.0 208.599304 3417.0 236.582764 3427.0 279.03064 168606.0 280.038239 164137.0 281.046234 470221.0 282.851074 3366.0 389.19577 4214.0 466.130219 5479750.0 468.73822 5331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106045 PEPMASS=442.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-4-8-17(9-5-14)23-27-19(16(3)31-23)12-32-24-28-20-21(25-13-26-22(20)30)29(24)18-10-6-15(2)7-11-18/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=FJMIWWZOCSYGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106045 SCANS=3611 51.515301 2754.0 54.588268 2798.0 57.975121 32967.0 67.819504 2431.0 73.95784 3703.0 92.415909 2338.0 98.510849 2356.0 113.205841 2594.0 154.826187 3126.0 155.061584 31745.0 182.189331 2590.0 192.880447 2909.0 197.059204 33825.0 198.067123 5430.0 224.247803 2655.0 225.077972 87075.0 255.034424 80208.0 256.042572 1240915.0 257.050201 128700.0 420.945892 2771.0 442.134216 485051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106046 PEPMASS=383.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-fluorophenyl)methyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C22H23FN2O3/c1-27-19-6-7-21-20(13-19)17(12-22(26)28-21)15-25-10-8-24(9-11-25)14-16-2-4-18(23)5-3-16/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=BFKZQWOYQFSDDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106046 SCANS=3612 56.049961 5531.0 58.609119 2317.0 66.749023 2643.0 70.065292 3248.0 77.858093 2629.0 77.877068 2805.0 79.067207 2784.0 82.290733 2299.0 82.610489 2486.0 83.029556 3568.0 83.055313 4783.0 83.060631 109426.0 84.068367 31679.0 85.07605 13531.0 92.415176 3081.0 97.076027 50835.0 99.091537 3376.0 104.039742 2489.0 104.297562 2702.0 109.044823 749802.0 138.071487 4681.0 152.086838 65130.0 161.059326 17788.0 173.106842 3813.0 179.094193 10121.0 190.062164 6075.0 193.113907 6113.0 219.088806 13354.0 230.079514 3639.0 232.096222 55990.0 269.097015 3047.0 273.122711 25040.0 274.130859 55717.0 383.175903 2231334.0 390.266235 3057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106047 PEPMASS=405.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-fluorophenyl)methyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C22H23FN2O3/c1-27-19-6-7-21-20(13-19)17(12-22(26)28-21)15-25-10-8-24(9-11-25)14-16-2-4-18(23)5-3-16/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=BFKZQWOYQFSDDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106047 SCANS=3613 92.396973 3761.0 104.30883 3414.0 111.144562 2396.0 174.773911 2816.0 405.15799 431631.0 423.166046 3533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106048 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(9S,10S,1R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0<1,10>. 0<2,7>]heptadeca-2,4,6,11-tetraen-13-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3 INCHIAUX=INYYVPJSBIVGPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106048 SCANS=3614 56.04987 28175.0 57.91745 16973.0 58.06554 2688134.0 59.049469 169119.0 60.080971 19152.0 86.408363 16328.0 93.069557 20971.0 95.048843 18166.0 96.080437 36031.0 99.043793 34010.0 101.059357 25827.0 111.044357 19465.0 123.08004 249250.0 125.058922 18078.0 127.567513 15646.0 129.715073 16432.0 137.05954 549707.0 151.075043 699064.0 153.06987 22815.0 165.113907 30803.0 167.085022 42057.0 173.058624 16815.0 175.075577 26290.0 178.086502 24042.0 179.094131 17035.0 181.064529 1051247.0 183.079849 23032.0 187.0755 193825.0 192.100952 139514.0 193.064346 117544.0 193.109573 283084.0 195.061737 25060.0 195.080368 485720.0 198.067581 136059.0 199.07518 43102.0 201.089874 34764.0 207.044083 521393.0 207.079651 223475.0 209.059296 922146.0 209.094543 58690.0 211.074768 165321.0 212.082367 36338.0 212.2892 19053.0 213.09053 1158663.0 215.068909 19477.0 223.07489 2009841.0 224.082138 94362.0 225.090927 131837.0 226.063538 22342.0 227.069473 130981.0 227.105225 96013.0 229.109253 110110.0 230.117203 73270.0 231.1008 34303.0 235.074219 145375.0 237.089386 120752.0 239.069733 2333880.0 239.104218 175004.0 240.10144 73898.0 241.085373 1224980.0 242.117584 183933.0 243.098846 17944.0 245.116837 323231.0 249.090286 28376.0 254.118973 20917.0 255.100525 794444.0 255.129272 39982.0 256.132996 26132.0 257.08316 36727.0 257.116974 88024.0 259.096222 65973.0 265.105743 21594.0 266.094238 28686.0 267.098938 186336.0 269.116089 82250.0 270.148895 286707.0 271.095184 150636.0 273.112305 277719.0 279.955109 19428.0 280.132263 81180.0 281.116547 116433.0 284.104553 64741.0 287.127289 91367.0 298.141907 124101.0 299.127686 41385.0 315.144562 153652.0 330.169159 78963584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106049 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(9S,10S,1R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0<1,10>. 0<2,7>]heptadeca-2,4,6,11-tetraen-13-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3 INCHIAUX=INYYVPJSBIVGPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106049 SCANS=3615 50.477268 3519.0 79.021248 14821.0 79.327141 2569.0 85.99485 2461.0 91.041901 2768.0 104.287628 3626.0 131.592239 3000.0 135.104675 3144.0 228.930252 4203.0 263.941376 3947.0 273.925781 57754.0 291.93631 26147.0 323.944885 23293.0 329.322266 3586.0 337.127594 14805.0 350.444916 3649.0 352.151123 6167786.0 363.287201 3321.0 370.16153 75192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106050 PEPMASS=317.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)methylene]-5-chlorobenzo[b]furan-3-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3ccc(Cl)cc3C2=O)cc1OC INCHI=InChI=1S/C17H13ClO4/c1-20-14-5-3-10(7-15(14)21-2)8-16-17(19)12-9-11(18)4-6-13(12)22-16/h3-9H,1-2H3/b16-8- INCHIAUX=QXMOGQBJSZHEDW-PXNMLYILSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106050 SCANS=3616 63.558842 2565.0 67.577408 2860.0 81.069923 7525.0 85.003189 3020.0 91.054153 5115.0 103.054192 4788.0 104.288727 3444.0 107.049141 4452.0 109.028297 3839.0 109.064873 15462.0 122.03627 12106.0 124.051872 39507.0 125.015388 11456.0 131.048981 6078.0 137.059769 190336.0 138.175842 3517.0 141.010193 3010.0 147.044281 14792.0 148.05188 157624.0 151.039612 4770.0 154.989365 242456.0 163.075394 12375.0 165.010223 16383.0 166.989151 3586.0 171.991333 5386.0 179.996765 6174.0 181.004974 188973.0 181.930801 2922.0 194.013016 23122.0 215.025513 4793.0 221.059738 4975.0 222.067596 3725.0 228.033127 15506.0 229.040787 4254.0 232.027557 3675.0 239.068069 4314.0 243.019836 5381.0 244.03154 4536.0 247.051575 6357.0 249.053864 4753.0 254.093628 14339.0 255.020401 117701.0 256.028076 123718.0 256.057159 5985.0 257.037964 23576.0 259.016052 12604.0 261.065979 21881.0 267.06662 4830.0 270.008118 41612.0 271.014557 60076.0 273.031006 59152.0 274.03891 12579.0 282.089142 4328.0 283.01535 108417.0 284.023224 598084.0 285.030914 115138.0 286.038757 26324.0 287.010315 80927.0 287.046417 23702.0 288.019012 6044.0 289.061981 4977.0 301.026062 100395.0 302.03363 393438.0 315.601074 5617.0 317.057159 5863875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106051 PEPMASS=316.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)methylene]-5-chlorobenzo[b]furan-3-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3ccc(Cl)cc3C2=O)cc1OC INCHI=InChI=1S/C17H13ClO4/c1-20-14-5-3-10(7-15(14)21-2)8-16-17(19)12-9-11(18)4-6-13(12)22-16/h3-9H,1-2H3/b16-8- INCHIAUX=QXMOGQBJSZHEDW-PXNMLYILSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106051 SCANS=3617 73.954369 2909.0 92.299843 2460.0 92.377281 3060.0 119.049103 4603.0 133.99794 2660.0 154.989365 76315.0 157.976944 2985.0 162.066864 3649.0 182.072357 3716.0 182.71109 2613.0 217.041107 11776.0 227.026474 10229.0 245.036636 11669.0 255.02005 15431.0 258.009766 4267.0 270.006958 12876.0 271.015869 12658.0 273.030884 124803.0 273.063843 5183.0 285.031097 282065.0 299.599792 2877.0 300.985626 5283.0 301.025818 285981.0 315.041382 146364.0 316.049377 1741293.0 317.058807 19972.0 627.924255 3188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106052 PEPMASS=360.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-16(10-14(13)2)26-9-8-21-20(22)15-11-17(23-3)19(25-5)18(12-15)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22) INCHIAUX=LVLZQWAKRNUKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106052 SCANS=3618 54.406681 2475.0 79.054466 6789.0 81.033752 3614.0 81.070053 4418.0 92.370461 3084.0 106.727676 3269.0 109.064743 5510.0 113.023453 5530.0 122.036438 6030.0 124.052017 15516.0 128.046692 12599.0 137.024078 2722.0 139.075485 55651.0 141.018036 17636.0 146.096436 38671.0 152.046738 36432.0 156.041534 27701.0 165.05365 3307.0 174.090851 12999.0 180.041382 3337.0 185.081375 4718.0 192.065826 32371.0 192.101334 26423.0 195.06514 4340679.0 195.773315 4076.0 205.073044 12896.0 222.07634 5403.0 223.083099 7108.0 238.107132 486184.0 312.155762 3824.0 314.348328 3315.0 342.169922 11753.0 360.179993 708691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106053 PEPMASS=382.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-16(10-14(13)2)26-9-8-21-20(22)15-11-17(23-3)19(25-5)18(12-15)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22) INCHIAUX=LVLZQWAKRNUKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106053 SCANS=3619 73.632492 2713.0 73.943428 3370.0 82.38723 3164.0 100.423531 2545.0 198.836014 2901.0 211.98288 4221.0 308.762878 2620.0 382.161926 4040403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106054 PEPMASS=394.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-16(10-14(13)2)26-9-8-21-20(22)15-11-17(23-3)19(25-5)18(12-15)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22) INCHIAUX=LVLZQWAKRNUKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106054 SCANS=3620 69.878181 2086.0 82.406357 3588.0 93.419922 2288.0 101.951881 3056.0 104.29631 3208.0 113.15049 2217.0 136.224152 2795.0 145.941772 15035.0 157.982086 2503.0 189.931213 15763.0 215.417435 2246.0 257.919495 10254.0 262.911896 3102.0 264.609161 2237.0 325.904907 4315.0 393.977203 3239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106055 PEPMASS=404.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-16(10-14(13)2)26-9-8-21-20(22)15-11-17(23-3)19(25-5)18(12-15)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22) INCHIAUX=LVLZQWAKRNUKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106055 SCANS=3621 60.03516 2281.0 70.972816 2194.0 74.558929 2214.0 83.546402 2281.0 84.431137 2086.0 92.080971 2847.0 92.385811 2766.0 104.29332 3047.0 121.06588 12201.0 128.928543 2362.0 259.046204 2447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106056 PEPMASS=220.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methyl-3-nitrochromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-6-7(4-5)16-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=WFTRHRRGGQOSLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106056 SCANS=3622 63.695709 1962.0 66.755127 2484.0 82.411423 2271.0 89.510986 2281.0 146.820953 2206.0 155.124939 2096.0 161.857178 9243.0 219.845566 26187.0 220.025162 546659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106057 PEPMASS=222.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methyl-3-nitrochromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-6-7(4-5)16-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=WFTRHRRGGQOSLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106057 SCANS=3623 52.54966 2088.0 53.039101 141331.0 55.018551 3002.0 60.328659 2501.0 63.100288 2183.0 69.992706 53985.0 73.956459 2781.0 77.038971 5541.0 78.035103 2811.0 78.046829 37981.0 79.054863 2518.0 81.034073 12460.0 89.03875 296732.0 90.0345 4788.0 92.565392 2420.0 95.049309 48451.0 96.044769 5829.0 104.049461 239477.0 105.033562 28032.0 105.045029 14967.0 107.049889 2991.0 108.8629 3438.0 115.203201 2328.0 116.049454 73287.0 134.036301 27995.0 134.060333 4276.0 152.046616 12336.0 160.039001 54797.0 161.417343 2415.0 192.04155 42842.0 198.978088 2830.0 201.822433 2310.0 204.029053 1119896.0 208.495895 2720.0 222.01506 5024.0 222.039459 126415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106058 PEPMASS=244.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methyl-3-nitrochromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-6-7(4-5)16-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=WFTRHRRGGQOSLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106058 SCANS=3624 70.61364 2274.0 86.789513 2200.0 88.260971 2132.0 165.86824 2110.0 244.021515 133372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106059 PEPMASS=336.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]pentanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 INCHI=InChI=1S/C21H21NO3/c1-3-4-9-20(23)22-16-10-11-17(14(2)12-16)18-13-15-7-5-6-8-19(15)25-21(18)24/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,23) INCHIAUX=YVBPTKLZPJFXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106059 SCANS=3625 52.905701 3439.0 57.067402 4383.0 57.070339 98765.0 58.673409 2884.0 67.745796 2867.0 82.39888 4006.0 85.064972 44276.0 130.064941 16747.0 131.0728 27028.0 133.236511 3100.0 146.060028 11459.0 193.088409 16624.0 196.111771 106041.0 197.096313 5510.0 206.095016 5811.0 209.082748 28034.0 209.261124 6743.0 224.106598 843457.0 234.090912 271439.0 235.075134 21813.0 237.078171 17327.0 252.101486 2625458.0 253.084961 15012.0 258.463715 4078.0 262.086975 11259.0 318.147644 92384.0 336.158722 6418206.0 354.16922 154884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106060 PEPMASS=358.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]pentanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 INCHI=InChI=1S/C21H21NO3/c1-3-4-9-20(23)22-16-10-11-17(14(2)12-16)18-13-15-7-5-6-8-19(15)25-21(18)24/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,23) INCHIAUX=YVBPTKLZPJFXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106060 SCANS=3626 66.743607 3089.0 77.94825 2815.0 102.065567 2913.0 142.183777 3297.0 229.57312 2602.0 316.072021 23108.0 356.392303 4369.0 357.125732 4197.0 358.140533 6636450.0 359.904968 5128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106061 PEPMASS=380.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]pentanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 INCHI=InChI=1S/C21H21NO3/c1-3-4-9-20(23)22-16-10-11-17(14(2)12-16)18-13-15-7-5-6-8-19(15)25-21(18)24/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,23) INCHIAUX=YVBPTKLZPJFXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106061 SCANS=3627 54.85112 2489.0 57.416611 2067.0 57.820869 1960.0 58.040722 2300.0 66.512047 2655.0 67.938759 2234.0 104.298599 3224.0 174.956146 5240.0 175.96019 10234.0 185.018021 2842.0 185.415482 2825.0 209.954559 3396.0 250.088104 3367.0 334.145111 81036.0 371.651245 2681.0 379.984711 4311.0 380.974548 4043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106062 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]pentanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 INCHI=InChI=1S/C21H21NO3/c1-3-4-9-20(23)22-16-10-11-17(14(2)12-16)18-13-15-7-5-6-8-19(15)25-21(18)24/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,23) INCHIAUX=YVBPTKLZPJFXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106062 SCANS=3628 52.258301 2217.0 61.987911 16418.0 68.692833 2745.0 73.960182 2891.0 100.999748 2382.0 101.78373 2444.0 109.608727 3076.0 129.975769 48562.0 145.593048 2641.0 150.546387 2446.0 157.987854 3508.0 164.595871 2831.0 176.589294 2365.0 197.962708 2911.0 209.195435 10356.0 222.092392 67875.0 236.18512 2301.0 250.087265 132822.0 288.087189 3403.0 306.14975 52994.0 334.145081 1827740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106063 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1,2,4-trihydroisoquinolin-3-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CC(O)=NC2 INCHI=InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13) INCHIAUX=FRBTVJSVXIIDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106063 SCANS=3629 55.020088 2891.0 55.4832 2953.0 82.734123 3048.0 84.959999 59309.0 89.173378 3030.0 101.650269 3234.0 102.970444 3189.0 104.285294 3249.0 125.985947 20169.0 131.577469 3539.0 138.067596 17034.0 143.997192 23456.0 148.076019 16591.0 149.059189 48437.0 151.075195 105267.0 153.091049 29616.0 163.060089 6391.0 163.075317 189681.0 165.089584 3453.0 175.063049 19754.0 176.070541 71787.0 177.078369 260525.0 178.086395 41617.0 179.069901 12669.0 180.101852 81457.0 181.086441 7012.0 184.969452 29822.0 190.086166 1881584.0 191.07019 514762.0 192.064682 46060.0 193.073013 42951.0 206.081284 131419.0 207.323532 12455.0 208.096771 9859766.0 208.876144 5405.0 249.123978 12109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106064 PEPMASS=230.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1,2,4-trihydroisoquinolin-3-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CC(O)=NC2 INCHI=InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13) INCHIAUX=FRBTVJSVXIIDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106064 SCANS=3630 51.564281 1911.0 76.580109 2188.0 79.051857 2038.0 80.762016 1990.0 82.402992 2530.0 84.959923 2225.0 91.458839 2405.0 91.58783 2039.0 92.383392 2558.0 96.334152 2170.0 211.970596 5299.0 213.054016 2462.0 216.060211 2246.0 230.078613 193559.0 232.476013 2141.0 248.088928 3892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106065 PEPMASS=411.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbamoyl)cyclohex-3-en ecarboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)C1CC=CCC1C(=O)O INCHI=InChI=1S/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28) INCHIAUX=QEPKJDWRLSGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106065 SCANS=3631 61.60173 17255.0 66.258133 18091.0 66.74749 17095.0 79.054527 1646691.0 81.070213 293683.0 97.064934 427856.0 107.048813 35736.0 125.059486 365383.0 129.069397 33644.0 152.070847 232107.0 153.054443 822953.0 156.080688 143395.0 157.088638 35879.0 158.096176 237666.0 170.081497 134734.0 171.062988 20373.0 171.167831 16924.0 174.090561 17210.0 178.085648 142581.0 182.095993 29235.0 194.097778 38249.0 208.112259 66619.0 213.102295 84474.0 222.092407 21409.0 227.054382 184074.0 236.107178 71847.0 236.142517 38950.0 242.078445 41065312.0 243.055328 22504.0 246.127319 342980.0 251.118805 18008.0 259.105133 905190.0 264.105072 37629.0 264.137878 438996.0 279.144958 125100.0 307.143768 2042268.0 353.126892 19968.0 389.198456 20644.0 393.14151 21715020.0 411.1521 17464402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106066 PEPMASS=409.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbamoyl)cyclohex-3-en ecarboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)C1CC=CCC1C(=O)O INCHI=InChI=1S/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28) INCHIAUX=QEPKJDWRLSGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106066 SCANS=3632 84.990448 18748.0 90.012093 3545.0 95.010727 3163.0 96.008598 4379.0 104.308159 2667.0 111.142738 2815.0 116.792023 3019.0 124.076698 26884.0 126.011543 5702.0 136.230453 3237.0 150.055969 2090101.0 163.443436 2774.0 167.467194 3260.0 168.066833 6597.0 183.069351 3145.0 232.711838 3264.0 240.065704 3292.0 257.090393 127049.0 278.913544 3515.0 282.979034 6080.0 302.985138 4242.0 304.983063 201291.0 324.988922 119665.0 344.996429 4635.0 348.972992 6864.0 365.147797 70135.0 368.981049 15944.0 388.986328 17988.0 391.127686 489686.0 408.989685 51124.0 409.138184 2391633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106067 PEPMASS=433.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbamoyl)cyclohex-3-en ecarboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)C1CC=CCC1C(=O)O INCHI=InChI=1S/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28) INCHIAUX=QEPKJDWRLSGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106067 SCANS=3633 52.155621 3266.0 57.297211 3425.0 66.6828 3202.0 78.967018 3261.0 92.38546 3359.0 112.132652 3017.0 118.663803 3576.0 121.541557 2979.0 158.060074 6642.0 175.036453 114398.0 193.046127 5609.0 216.062271 4043.0 231.062057 3112.0 281.086914 1233010.0 322.113464 22662.0 352.655609 3552.0 430.805115 3946.0 433.134125 5665891.0 435.475006 3636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106068 PEPMASS=819.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbamoyl)cyclohex-3-en ecarboxylic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)C1CC=CCC1C(=O)O INCHI=InChI=1S/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28) INCHIAUX=QEPKJDWRLSGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106068 SCANS=3634 84.990646 25387.0 96.009003 9536.0 118.674004 6234.0 124.076729 29625.0 129.938293 4208.0 136.949844 4288.0 147.303436 3854.0 150.056076 3139320.0 155.405228 4399.0 192.529327 4576.0 207.979736 23615.0 240.064423 6744.0 257.090942 178340.0 304.984314 9812.0 356.605286 5021.0 365.148041 108823.0 371.771088 6179.0 391.127747 383798.0 409.138336 5752347.0 409.730743 4728.0 477.553345 4491.0 819.113525 8312.0 819.28418 234759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106069 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dimethoxyflavanone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3ccccc3O2)cc1OC INCHI=InChI=1S/C17H16O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-9,16H,10H2,1-2H3 INCHIAUX=JFIUXPGYJBPFAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106069 SCANS=3635 51.023689 3527.0 58.011471 3715.0 65.038841 45225.0 65.042191 3397.0 71.049507 75668.0 91.054764 23037.0 92.372063 3932.0 93.033752 18842.0 95.049072 36122.0 99.044006 36526.0 103.054466 17758.0 105.069939 6186.0 107.049149 425559.0 109.064919 4478.0 111.044563 4022.0 118.645393 4342.0 119.049347 48175.0 121.028458 7406497.0 123.043663 26386.0 124.051964 16242.0 131.049347 39949.0 131.904175 3409.0 133.065323 6048.0 135.080536 6728.0 136.05217 15560.0 137.059753 746873.0 139.039017 24203.0 139.075623 26717.0 145.065094 6977.0 147.044052 1012229.0 148.05162 7003.0 149.060181 14603.0 151.075638 6337.0 153.069992 4749.0 155.085358 4567.0 157.064957 6915.0 163.075134 15110.0 165.054657 75555.0 165.069977 21429.0 165.091171 12876.0 167.070969 13773.0 171.044769 14170.0 176.046768 129023.0 181.012833 27294.0 181.064957 3980.0 183.08046 182199.0 191.070236 1150219.0 193.065384 4058.0 197.096283 4551.0 207.081009 5172.0 209.059784 3885.0 211.075363 139237.0 212.046783 6145.0 215.106949 41227.0 223.07579 4742.0 225.09111 33977.0 236.084274 5186.0 239.106506 5369.0 240.231781 7132.0 243.101334 574227.0 252.07811 14370.0 253.08606 6339.0 254.092377 7018.0 255.064896 56303.0 257.117676 3674.0 267.101746 35147.0 270.088257 112167.0 285.078278 109021.0 285.111633 2388572.0 285.203918 75742.0 285.288727 23050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106070 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dimethoxyflavanone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3ccccc3O2)cc1OC INCHI=InChI=1S/C17H16O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-9,16H,10H2,1-2H3 INCHIAUX=JFIUXPGYJBPFAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106070 SCANS=3636 65.038872 15747.0 71.957893 2576.0 73.573982 2524.0 78.223106 3137.0 93.033546 16816.0 95.049133 68173.0 95.055527 5736.0 107.048981 16652.0 111.044052 5451.0 119.048698 14588.0 121.02832 1172684.0 124.051933 10598.0 133.064789 5618.0 137.059814 17344.0 139.038849 18283.0 139.075424 19933.0 147.043869 597792.0 148.051834 6076.0 151.0755 22192.0 152.078674 5624.0 160.051834 11566.0 161.060654 6154.0 163.075333 72555.0 165.054764 3513.0 165.091125 40545.0 176.046509 17489.0 181.258469 3502.0 191.070007 647716.0 202.439255 3174.0 205.064056 3034.0 208.08783 12258.0 211.075562 3415.0 221.058243 3633.0 223.073746 2781.0 224.082794 16627.0 225.090927 5332.0 235.075333 5900.0 236.082184 37334.0 239.068863 3646.0 239.078705 3896.0 239.106079 57009.0 240.232147 4038.0 241.084915 4496.0 242.094528 3481.0 243.100769 3556.0 251.071991 2957.0 252.077362 11286.0 253.085556 12168.0 254.093018 16620.0 255.063293 20024.0 257.115814 4548.0 262.551147 4698.0 265.463013 3570.0 267.100922 164944.0 270.088043 176242.0 285.111603 3295284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106071 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dimethoxyflavanone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3ccccc3O2)cc1OC INCHI=InChI=1S/C17H16O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-9,16H,10H2,1-2H3 INCHIAUX=JFIUXPGYJBPFAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106071 SCANS=3637 59.37698 2843.0 65.038811 34433.0 77.328346 3486.0 79.004646 3209.0 81.3423 3312.0 91.054237 18006.0 93.033699 32557.0 95.049156 161323.0 97.458427 3293.0 103.054367 5557.0 104.254433 3164.0 105.069946 7756.0 107.049133 40739.0 111.043709 4672.0 118.616043 4193.0 119.049248 38312.0 121.028381 2941101.0 124.051422 27591.0 133.064331 13625.0 136.051361 3902.0 136.161652 4350.0 137.059601 47109.0 139.03891 42438.0 139.074966 49430.0 146.038055 3597.0 147.043991 1401346.0 148.052368 25362.0 149.059631 4228.0 150.067886 5257.0 151.075165 50713.0 151.790756 3735.0 152.079117 5017.0 157.640274 3272.0 157.924286 4313.0 160.05159 14674.0 161.059296 17928.0 163.075165 144737.0 165.054703 7681.0 165.091156 86787.0 167.070068 15765.0 176.046478 37369.0 179.085373 5483.0 183.08049 7938.0 191.07016 1623246.0 194.883911 3726.0 195.079178 4772.0 205.064819 5899.0 207.080688 6460.0 208.088318 49826.0 209.060791 3700.0 211.075562 6877.0 221.057983 7169.0 223.074677 14924.0 224.083038 37270.0 225.090393 14746.0 226.096756 6957.0 227.072098 4995.0 235.074799 28303.0 236.082611 92353.0 239.070648 13295.0 239.106247 134095.0 240.232376 13170.0 241.086014 6024.0 242.093445 4121.0 243.101181 24384.0 251.068726 13382.0 252.076981 27668.0 253.087112 32728.0 254.093628 37033.0 255.064484 61282.0 257.117065 21567.0 267.101166 364085.0 269.081818 4401.0 270.088257 388459.0 284.102173 4030.0 285.111786 8050943.0 286.365265 3195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106072 PEPMASS=382.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-diethoxyphenyl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCN=C(O)c2cc3ccccc3oc2=O)cc1OCC INCHI=InChI=1S/C22H23NO5/c1-3-26-19-10-9-15(13-20(19)27-4-2)11-12-23-21(24)17-14-16-7-5-6-8-18(16)28-22(17)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24) INCHIAUX=HZDFZQGZGNKKNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106072 SCANS=3638 51.942951 2705.0 59.320099 2878.0 74.826363 2863.0 77.970398 3124.0 91.054283 141079.0 92.367996 4321.0 93.069901 6042.0 107.049591 4038.0 109.064796 35497.0 109.818527 2880.0 111.853897 3307.0 113.955711 3491.0 118.643478 3036.0 119.049004 162059.0 119.085411 7352.0 121.064819 36535.0 136.052032 5050.0 137.059616 1616948.0 147.080322 5625.0 149.060104 3876.0 151.077438 3315.0 164.083084 48015.0 165.090866 2100109.0 173.024307 16116.0 191.033585 186885.0 192.602036 3258.0 193.122055 3054462.0 210.963913 4331.0 216.065399 7764.0 318.111298 15795.0 320.09137 4346.0 336.122162 71137.0 354.132812 95106.0 364.153412 257349.0 364.43515 4020.0 382.164062 2691970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106073 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-diethoxyphenyl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCN=C(O)c2cc3ccccc3oc2=O)cc1OCC INCHI=InChI=1S/C22H23NO5/c1-3-26-19-10-9-15(13-20(19)27-4-2)11-12-23-21(24)17-14-16-7-5-6-8-18(16)28-22(17)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24) INCHIAUX=HZDFZQGZGNKKNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106073 SCANS=3639 53.161652 2798.0 78.418449 3047.0 88.175728 2834.0 92.366898 3923.0 118.641129 4339.0 141.875702 3178.0 239.700409 2962.0 297.857513 3187.0 360.084076 17458.0 375.108887 7232.0 402.054138 5791.0 404.146118 5159241.0 406.25473 5515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106074 PEPMASS=234.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(quinuclidin-2-ylmethyl)benzene-1,2-diol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2CC3CCN2CC3)cc1O INCHI=InChI=1S/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2 INCHIAUX=QBJJRDVOLFIZEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106074 SCANS=3640 56.049961 240688.0 58.065472 28046.0 70.696617 14647.0 82.065521 32488.0 84.081093 108237.0 98.096413 101745.0 98.369637 13373.0 101.514793 14080.0 108.721718 12045.0 110.096443 186541.0 112.112038 69327.0 118.656593 16780.0 123.043747 424897.0 124.11203 100038.0 137.059952 63890.0 149.059418 96012.0 161.059662 21156.0 163.07489 59971.0 170.309143 18760.0 175.076141 35713.0 177.091751 25334.0 189.091141 27948.0 233.201782 21123.0 233.228546 30605.0 234.148651 77057736.0 235.073013 27760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106075 PEPMASS=232.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(quinuclidin-2-ylmethyl)benzene-1,2-diol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2CC3CCN2CC3)cc1O INCHI=InChI=1S/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2 INCHIAUX=QBJJRDVOLFIZEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106075 SCANS=3641 51.35857 2450.0 56.11969 2225.0 73.962463 2464.0 77.688652 2233.0 80.0 2732.0 81.554733 2349.0 99.925743 20832.0 104.301392 3764.0 115.9207 22602.0 116.929031 6060.0 122.037354 16633.0 143.951904 5294.0 144.924118 5803.0 154.027115 3588.0 181.898087 4728.0 187.941544 27529.0 210.621643 4838.0 228.249252 3659.0 232.134705 4095247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106076 PEPMASS=278.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(quinuclidin-2-ylmethyl)benzene-1,2-diol CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2CC3CCN2CC3)cc1O INCHI=InChI=1S/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2 INCHIAUX=QBJJRDVOLFIZEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106076 SCANS=3642 76.790108 2006.0 78.683456 2188.0 90.183983 2193.0 92.014503 1995.0 95.840759 2838.0 97.649422 1955.0 98.818237 2128.0 100.142143 2512.0 104.297691 2344.0 106.870697 2074.0 112.565933 2082.0 118.667709 3116.0 185.42189 2824.0 214.048477 2216.0 232.134491 64193.0 283.260254 2344.0 384.242767 2486.0 395.109955 2132.0 407.485565 2066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106077 PEPMASS=586.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-morpholin-4-yl-5 -(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C26H21F6N3O6/c1-39-23-10-15(2-5-22(23)41-19-12-17(26(30,31)32)11-18(14-19)35(37)38)24(36)33-20-13-16(25(27,28)29)3-4-21(20)34-6-8-40-9-7-34/h2-5,10-14H,6-9H2,1H3,(H,33,36) INCHIAUX=DJFRLTIBIXFZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106077 SCANS=3643 50.015518 4756.0 50.25523 4918.0 51.023289 3756.0 52.0312 10128.0 53.002609 4563.0 55.018318 77542.0 56.026039 17877.0 57.033871 6128.0 62.42141 3906.0 64.03109 5520.0 66.046654 27272.0 68.997398 25127.0 69.03376 44803.0 70.041588 9776.0 71.0131 47009.0 78.060272 4161.0 80.025818 36837.0 81.033569 6283.0 84.020866 34940.0 88.597351 3825.0 92.025932 6778.0 92.397499 6106.0 94.041183 33284.0 95.01281 4824.0 96.020363 18827.0 97.021858 7544.0 97.02845 145830.0 97.039177 4189.0 98.036324 77198.0 99.007683 340843.0 107.012466 34819.0 108.02047 89402.0 109.999733 9142.0 113.880173 3873.0 121.028267 193019.0 122.03614 130521.0 123.007263 7634.0 125.023262 218507.0 126.031082 9544.0 136.240463 6409.0 137.023239 437496.0 138.030792 45530.0 141.017578 5781.0 146.021545 4778.0 149.023483 28053.0 150.031006 424134.0 151.038895 408831.0 154.025925 4111720.0 156.029922 23296.0 164.031326 17916.0 165.018631 32841.0 174.01593 165147.0 182.02066 18392.0 190.0103 10033.0 192.026108 24708.0 202.011047 6965.0 245.087555 7867.0 260.31543 4843.0 268.057739 63890.0 279.027313 4497.0 296.049377 5176.0 312.0466 7832.0 340.042206 4990826.0 568.130432 15892.0 586.139893 5580840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106078 PEPMASS=584.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-morpholin-4-yl-5 -(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C26H21F6N3O6/c1-39-23-10-15(2-5-22(23)41-19-12-17(26(30,31)32)11-18(14-19)35(37)38)24(36)33-20-13-16(25(27,28)29)3-4-21(20)34-6-8-40-9-7-34/h2-5,10-14H,6-9H2,1H3,(H,33,36) INCHIAUX=DJFRLTIBIXFZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106078 SCANS=3644 53.726429 3671.0 92.944191 3461.0 104.314507 3844.0 160.037918 3293.0 175.051498 4009.0 176.008667 13472.0 177.017014 5920.0 185.033295 54582.0 185.478149 3371.0 190.01207 156109.0 198.542358 3349.0 199.049149 35581.0 201.027771 5326.0 202.012131 84362.0 202.047836 6200.0 206.007095 758140.0 208.033844 3469.0 211.048935 4947.0 213.063126 11378.0 215.04393 7539.0 227.044357 59153.0 241.059067 22211.0 251.031998 4019.0 267.031525 3433.0 271.070892 3459.0 280.023773 30973.0 281.04306 3922.0 292.022461 12837.0 293.028839 5223.0 308.052734 7753.0 312.049103 20223.0 348.074524 3407.0 349.081268 7767.0 356.038727 65359.0 436.048309 4202.0 465.031677 4354.0 495.065186 4403.0 496.073456 15053.0 515.068115 32486.0 540.103638 4924.0 554.117676 7238.0 584.126709 2904368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106079 PEPMASS=620.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-morpholin-4-yl-5 -(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C26H21F6N3O6/c1-39-23-10-15(2-5-22(23)41-19-12-17(26(30,31)32)11-18(14-19)35(37)38)24(36)33-20-13-16(25(27,28)29)3-4-21(20)34-6-8-40-9-7-34/h2-5,10-14H,6-9H2,1H3,(H,33,36) INCHIAUX=DJFRLTIBIXFZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106079 SCANS=3645 50.777351 2865.0 50.845119 2864.0 60.55975 3530.0 73.97863 4505.0 75.681717 3806.0 75.876732 3041.0 85.973427 2975.0 91.022308 2887.0 108.458344 3189.0 158.022552 3488.0 177.016098 4246.0 185.032883 21768.0 190.012039 63691.0 199.049393 14492.0 202.012329 18991.0 202.047974 4536.0 204.262268 3511.0 206.006989 302265.0 210.151505 6981.0 210.172668 5090.0 213.064255 7685.0 227.043518 32874.0 241.058914 5600.0 280.022705 25230.0 292.024292 5500.0 312.049713 19517.0 349.077484 4272.0 356.039368 48339.0 465.036774 5439.0 483.87204 4041.0 496.072876 4464.0 515.065369 31865.0 554.115356 7703.0 584.126709 2371285.0 620.102905 88571.0 623.3302 3266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106080 PEPMASS=373.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=11-alpha-Acetoxyprogesterone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CCC3=CC(=O)CCC3(C)C12 INCHI=InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+/m0/s1 INCHIAUX=IWRPVTXREVYBHT-ZQEATNLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106080 SCANS=3646 67.054337 17179.0 69.070038 7648.0 71.049332 17895.0 79.054352 15589.0 81.070053 33864.0 82.378906 3278.0 83.045097 3276.0 83.049316 56069.0 85.06501 211075.0 89.672867 3504.0 91.05407 5630.0 92.358078 3275.0 93.070084 41096.0 95.08564 66088.0 97.064796 168529.0 99.043808 19186.0 105.069923 32449.0 107.048958 7279.0 107.085472 39310.0 109.064697 57272.0 109.101196 32423.0 111.080223 12480.0 113.095337 4340.0 117.069939 3858.0 119.085533 51686.0 121.055428 5781.0 121.064789 125439.0 121.100922 39370.0 123.080368 101847.0 123.11647 4884.0 125.096207 3526.0 127.074966 20009.0 129.069824 6013.0 131.085617 52108.0 133.064621 14502.0 133.101257 61055.0 135.080246 22838.0 135.116577 30175.0 137.096161 32818.0 143.085587 33612.0 145.101044 73605.0 147.080261 40533.0 147.116653 48719.0 149.096176 41827.0 149.131866 7454.0 151.111435 7147.0 155.085632 21640.0 157.101044 65609.0 159.0802 13181.0 159.116928 69317.0 161.096146 55762.0 161.131882 16846.0 163.111725 39141.0 165.12709 3649.0 167.085403 3229.0 169.100876 31220.0 171.080002 15659.0 171.116653 105810.0 173.095673 25404.0 173.132431 73652.0 175.111771 59311.0 175.147476 18618.0 177.127274 61171.0 179.142487 4963.0 181.10112 7255.0 183.116776 40660.0 185.09581 5803.0 185.132431 42988.0 187.112076 38505.0 187.147705 37895.0 187.375641 3356.0 189.126984 58728.0 191.1427 16643.0 193.101212 4467.0 195.116791 31308.0 197.094498 3948.0 197.132507 69472.0 199.112732 22298.0 199.14769 51209.0 201.127197 22477.0 201.162903 6948.0 203.142746 18464.0 205.157684 4166.0 207.116547 12226.0 209.132706 13891.0 211.11319 21872.0 211.147736 88552.0 213.127609 39781.0 213.163849 50939.0 215.142868 23630.0 215.179993 27447.0 217.158112 28306.0 221.13208 49247.0 223.147644 13121.0 225.127151 31395.0 225.163437 36332.0 227.143402 23781.0 229.158646 100989.0 231.174133 41074.0 235.147751 19712.0 237.16362 62175.0 239.142685 127071.0 243.173477 24260.0 249.164551 4144.0 251.179077 39027.0 252.187805 12293.0 253.159958 25243.0 253.19458 233639.0 255.173889 101008.0 267.17392 50952.0 267.21051 24549.0 269.189392 66944.0 271.205475 223222.0 277.194763 143011.0 280.181061 4090.0 285.185516 49594.0 285.219208 6544.0 295.205261 1002993.0 312.911224 5115.0 313.215729 2138281.0 357.951813 3506.0 373.236969 678813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106081 PEPMASS=313.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-oxoheptadecanedioic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C17H30O5/c18-15(12-9-10-14-17(21)22)11-7-5-3-1-2-4-6-8-13-16(19)20/h1-14H2,(H,19,20)(H,21,22) INCHIAUX=PXNSPZIJUVZDBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106081 SCANS=3647 53.75222 2511.0 55.867931 2425.0 66.443336 2390.0 66.743393 2431.0 71.511269 2679.0 72.202339 2665.0 73.953484 3298.0 79.877243 2816.0 83.050049 61201.0 92.377327 2750.0 92.995789 3934.0 101.074219 2621.0 118.651756 2721.0 119.767342 2850.0 157.965622 2817.0 167.144028 138338.0 211.134003 464482.0 227.307709 2949.0 229.144455 86708.0 233.190613 4461.0 242.987015 12225.0 251.201599 152021.0 251.23143 5385.0 268.982513 4681.0 269.212585 29120.0 277.181488 63264.0 292.98349 104491.0 295.191467 368769.0 311.754944 3335.0 312.991669 66457.0 313.202484 3008076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106082 PEPMASS=337.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-oxoheptadecanedioic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C17H30O5/c18-15(12-9-10-14-17(21)22)11-7-5-3-1-2-4-6-8-13-16(19)20/h1-14H2,(H,19,20)(H,21,22) INCHIAUX=PXNSPZIJUVZDBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106082 SCANS=3648 55.147518 2824.0 62.484821 2733.0 76.321877 2500.0 80.925262 2761.0 81.799957 2706.0 107.88903 2834.0 138.614655 3358.0 212.297455 3493.0 335.601135 3221.0 337.197968 4376619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106083 PEPMASS=315.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-oxoheptadecanedioic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C17H30O5/c18-15(12-9-10-14-17(21)22)11-7-5-3-1-2-4-6-8-13-16(19)20/h1-14H2,(H,19,20)(H,21,22) INCHIAUX=PXNSPZIJUVZDBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106083 SCANS=3649 55.05484 11982.0 56.50222 3211.0 57.070419 3113.0 65.03907 4852.0 66.739082 3202.0 67.054604 453561.0 69.070236 51695.0 71.049454 3526.0 79.054359 23644.0 81.070099 410170.0 82.393646 2820.0 83.049141 5183.0 83.080673 4381.0 83.085823 86276.0 85.06501 6195.0 91.054176 31063.0 93.069832 41190.0 95.049072 4001.0 95.085587 514126.0 97.064636 12208.0 97.101151 70683.0 99.080307 11664.0 101.059792 4150.0 105.069801 14618.0 107.085373 38948.0 108.033852 2857.0 109.101128 278131.0 111.044006 5454.0 111.080063 12535.0 111.116707 16877.0 115.075577 6934.0 117.069481 6211.0 119.085487 63852.0 121.101082 79728.0 123.080391 16382.0 123.106468 5613.0 123.116722 165293.0 125.095917 13731.0 125.133186 4577.0 129.09082 4245.0 131.085785 22589.0 133.101074 125884.0 135.080109 5270.0 135.116714 110646.0 137.096146 71407.0 137.132263 70976.0 139.111572 11627.0 141.090591 7268.0 145.100739 36187.0 147.116852 38829.0 149.096313 13270.0 149.132172 69929.0 151.111572 103346.0 151.147675 13693.0 153.127136 11485.0 155.106674 30608.0 157.100754 5711.0 159.116806 41720.0 161.132431 10972.0 163.111725 30287.0 165.127274 22935.0 167.106812 7180.0 167.143616 3177.0 169.122009 49530.0 173.131882 21462.0 175.147629 6136.0 177.127075 22167.0 178.229446 3372.0 181.12146 22395.0 183.116821 4716.0 187.147369 12460.0 191.143005 3808.0 191.179581 21704.0 195.137909 54871.0 205.195129 15239.0 209.153366 18147.0 215.179214 208475.0 217.194763 33088.0 225.162582 27622.0 233.189697 231284.0 235.205185 66037.0 243.173462 38602.0 251.20018 2866082.0 252.232254 4254.0 253.215393 6624.0 261.184448 200267.0 279.194977 301459.0 297.205414 454815.0 315.217072 5028.0 336.031311 2940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106084 PEPMASS=331.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methoxyphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6O2S/c1-22-9-4-2-8(3-5-9)18-10(21)6-23-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LQSJVLVRCOEWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106084 SCANS=3650 56.34803 2686.0 62.53709 3106.0 63.164921 2993.0 73.24675 3031.0 73.959267 3131.0 74.428917 3067.0 80.53495 2983.0 97.97673 2953.0 98.984016 7316.0 124.075111 6872.0 136.061844 14120.0 136.075745 6459.0 147.067764 13546.0 164.070129 4294.0 166.017776 23840.0 167.027267 3398.0 168.033737 14788.0 173.780243 3224.0 174.991806 3608.0 180.033615 2103252.0 203.692413 3747.0 208.028503 4889953.0 313.086182 116121.0 331.096405 3331603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106085 PEPMASS=329.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methoxyphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6O2S/c1-22-9-4-2-8(3-5-9)18-10(21)6-23-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LQSJVLVRCOEWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106085 SCANS=3651 51.335529 2851.0 57.975109 5041.0 58.346748 3278.0 72.975021 5062.0 73.970238 3583.0 80.111801 2797.0 90.933357 13106.0 92.398071 3279.0 107.037552 28265.0 134.047302 29940.0 139.436569 3113.0 146.047043 20311.0 150.042206 24128.0 151.008179 19574.0 164.003571 76882.0 165.011322 297134.0 166.019196 827531.0 172.026367 16293.0 178.019241 334234.0 180.034927 188397.0 181.524368 3466.0 192.928696 12535.0 197.127151 3584.0 206.01416 1862208.0 209.463593 6881.0 240.07634 779881.0 255.099945 2857569.0 282.574066 4250.0 329.08255 4846867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106086 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methoxyphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6O2S/c1-22-9-4-2-8(3-5-9)18-10(21)6-23-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LQSJVLVRCOEWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106086 SCANS=3652 56.987881 2601.0 72.427223 2936.0 78.585938 2332.0 82.407578 3113.0 158.042068 2680.0 184.112534 2561.0 212.196945 2764.0 212.216476 3994.0 230.010361 41369.0 353.078461 3158985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106087 PEPMASS=365.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methoxyphenyl)acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6O2S/c1-22-9-4-2-8(3-5-9)18-10(21)6-23-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LQSJVLVRCOEWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106087 SCANS=3653 104.31147 2474.0 150.671265 2461.0 166.018982 5401.0 206.014069 23681.0 208.618744 9855.0 240.077698 3154.0 255.100098 32184.0 256.125793 2413.0 328.108856 2895.0 329.08255 129832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106088 PEPMASS=328.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chlorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1cccc(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14ClNO3/c19-13-5-3-6-14(11-13)20-9-8-16(21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-7,10-11,20H,8-9H2 INCHIAUX=YTDGIHJQUMBTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106088 SCANS=3654 54.989681 19115.0 68.169441 15714.0 75.023369 24096.0 77.285538 16613.0 90.325661 16576.0 92.381401 16990.0 93.791573 15584.0 104.049683 39054.0 105.057213 90033.0 107.049042 22302.0 110.999321 55607.0 113.014618 22364.0 140.026093 42637756.0 140.455582 19734.0 147.043884 98611.0 159.044083 74122.0 164.025894 228909.0 171.043884 1861489.0 173.022186 17892.0 173.059235 29704.0 189.054443 19245720.0 191.033508 218200.0 201.054459 1430046.0 212.240234 25158.0 216.020859 100305.0 273.08078 28142.0 274.085693 1115150.0 275.092529 60268.0 310.062347 3648157.0 328.074005 239672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106089 PEPMASS=310.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chlorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1cccc(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14ClNO3/c19-13-5-3-6-14(11-13)20-9-8-16(21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-7,10-11,20H,8-9H2 INCHIAUX=YTDGIHJQUMBTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106089 SCANS=3655 69.921654 2960.0 91.054199 5880.0 103.054131 56329.0 104.283569 4811.0 107.048943 92545.0 115.053932 22627.0 118.654823 3191.0 131.049042 4500.0 138.010422 7649.0 140.026077 6021.0 147.0439 262869.0 155.048935 15181.0 157.968445 4049.0 159.043915 189692.0 164.02597 907719.0 173.059219 33770.0 177.03476 4993.0 177.054169 4386.0 183.0439 67052.0 188.025375 22388.0 192.021225 4236.0 204.020813 69409.0 216.020782 363862.0 217.028656 16920.0 229.087769 3517.0 240.363129 3147.0 244.07695 5393.0 245.082611 27802.0 246.091232 44670.0 247.074371 3542.0 247.099396 24615.0 257.081909 12504.0 258.091919 16780.0 264.056732 44182.0 267.045013 3628.0 270.294373 3298.0 273.07782 197776.0 274.085785 2892346.0 275.093475 302756.0 282.031494 38093.0 282.067535 116229.0 286.923615 13376.0 292.052582 19790.0 308.047119 97450.0 310.062286 4108844.0 311.476776 3271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106090 PEPMASS=326.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chlorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1cccc(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14ClNO3/c19-13-5-3-6-14(11-13)20-9-8-16(21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-7,10-11,20H,8-9H2 INCHIAUX=YTDGIHJQUMBTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106090 SCANS=3656 52.094501 2300.0 65.184593 2218.0 67.154709 2479.0 94.007988 2573.0 117.034142 19088.0 119.050117 121129.0 122.222832 2382.0 126.011467 748382.0 136.211777 2626.0 145.029434 43757.0 173.06012 31260.0 180.02182 10240.0 187.039917 362792.0 189.931366 3735.0 220.850693 2567.0 232.874954 2440.0 279.855713 2874.0 326.059235 62616.0 326.187286 5883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106091 PEPMASS=362.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chlorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1cccc(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14ClNO3/c19-13-5-3-6-14(11-13)20-9-8-16(21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-7,10-11,20H,8-9H2 INCHIAUX=YTDGIHJQUMBTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106091 SCANS=3657 54.310211 2277.0 66.481293 2069.0 71.768509 2128.0 88.956947 2182.0 92.377281 2578.0 106.849426 2205.0 142.586685 2243.0 361.984528 3034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106092 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-hydroisobenzofuran-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C19H18O6/c1-22-12-6-4-5-11(9-12)14(20)10-16-13-7-8-15(23-2)18(24-3)17(13)19(21)25-16/h4-9,16H,10H2,1-3H3 INCHIAUX=JGAYPDXKXYCDBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106092 SCANS=3658 53.03912 47236.0 55.018341 17254.0 55.054798 16222.0 68.026016 104464.0 72.884529 12108.0 77.039124 24414.0 79.018097 61357.0 79.054558 60553.0 91.054497 57951.0 92.025627 92998.0 95.04924 17591.0 103.054367 17020.0 104.290817 14263.0 105.069878 425443.0 107.04908 103453.0 111.043953 14881.0 115.05407 84738.0 117.070374 13137.0 118.04129 19959.0 125.049248 22172.0 125.059692 703202.0 133.064819 540146.0 135.044052 20222828.0 146.036255 58822.0 148.051926 59844.0 151.797714 10390.0 155.060272 10537.0 160.051956 19682.0 161.059753 554486.0 163.039215 44830.0 163.075394 238262.0 173.059647 64500.0 176.047226 56255.0 191.070206 19163676.0 193.049377 2741443.0 207.065475 11389.0 223.075256 19502.0 227.43634 11335.0 266.994781 10854.0 283.0961 284221.0 310.084534 16660.0 325.106476 623236.0 343.116913 518499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106093 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-hydroisobenzofuran-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C19H18O6/c1-22-12-6-4-5-11(9-12)14(20)10-16-13-7-8-15(23-2)18(24-3)17(13)19(21)25-16/h4-9,16H,10H2,1-3H3 INCHIAUX=JGAYPDXKXYCDBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106093 SCANS=3659 66.743553 2545.0 92.377434 3232.0 104.287308 3045.0 136.207001 2750.0 215.030746 2951.0 365.099304 2406509.0 366.907501 3071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106094 PEPMASS=311.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(C#N)c2)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-6-4-5-11(7-13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=HTYDUJRXOVWOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106094 SCANS=3660 109.398872 2998.0 118.673737 3509.0 135.032318 2938.0 136.236267 3189.0 137.023849 21956.0 143.024384 3043.0 146.960892 37133.0 174.956207 302128.0 204.988831 2870.0 242.943527 47241.0 242.987274 3547.0 253.063095 3687.0 263.046387 12026.0 265.063049 20587.0 266.033173 14020.0 267.077454 45521.0 280.048218 33402.0 281.056885 1114893.0 290.990021 3345.0 295.072693 208870.0 296.08017 618467.0 309.672302 3031.0 311.103882 3355096.0 312.539764 3674.0 315.515991 2895.0 498.441315 3109.0 627.908997 3196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106095 PEPMASS=313.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(C#N)c2)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-6-4-5-11(7-13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=HTYDUJRXOVWOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106095 SCANS=3661 55.37772 3752.0 65.038872 9684.0 68.120323 4168.0 75.044243 4472.0 78.034142 5260.0 79.054611 37850.0 81.033737 6265.0 81.07019 57116.0 83.049477 4019.0 90.033859 6873.0 91.053993 57014.0 93.033348 10109.0 94.041313 16527.0 95.048866 5715.0 96.056534 7807.0 105.033073 5376.0 107.048851 20151.0 109.06472 267713.0 111.0439 16927.0 111.080437 10147.0 113.02317 22190.0 117.044632 225110.0 122.036217 26837.0 123.044182 15473.0 124.051888 38164.0 125.059807 9422.0 126.066811 6259.0 128.046494 20202.0 129.478271 4157.0 135.055084 26651.0 137.059647 371415.0 138.067398 654597.0 139.038956 143531.0 139.075226 180826.0 139.087448 5348.0 141.018051 31748.0 143.070251 5213.0 145.039505 497991.0 149.023163 16368.0 152.046463 84388.0 153.054596 60933.0 153.569611 5105.0 154.062271 8748080.0 156.041367 54116.0 158.070923 16384.0 169.085709 8851272.0 184.036499 6084.0 185.080673 16278.0 195.064972 5063861.0 196.068069 24880.0 210.112213 24029.0 210.176254 6731.0 226.963028 88940.0 227.946854 19541.0 248.900024 6515.0 266.908417 5347.0 269.93338 5043.0 284.297028 5334.0 284.968811 345407.0 298.093323 17316.0 311.6586 5659.0 311.698669 5724.0 313.001526 869324.0 313.117432 8960454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106096 PEPMASS=347.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(C#N)c2)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-6-4-5-11(7-13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=HTYDUJRXOVWOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106096 SCANS=3662 55.48909 2222.0 82.411491 2394.0 104.3004 4397.0 184.517319 2728.0 206.727386 2321.0 209.190216 8697.0 220.293518 2860.0 230.85289 2409.0 267.077179 10426.0 279.770599 2600.0 280.048218 4242.0 281.056824 193382.0 295.072418 40348.0 296.080292 151364.0 296.118469 4885.0 306.981873 2611.0 311.104004 1218058.0 326.987061 3734.0 346.975128 19617.0 347.080444 3096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106097 PEPMASS=335.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(C#N)c2)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-6-4-5-11(7-13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=HTYDUJRXOVWOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106097 SCANS=3663 61.54631 2034.0 65.602654 2481.0 66.743469 2214.0 92.79113 2067.0 112.135429 2333.0 146.137192 2185.0 185.602966 2545.0 209.606216 3948.0 209.62648 4641.0 335.098938 250611.0 335.178101 57586.0 335.221436 4555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106098 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H INCHIAUX=SZMQXDYEGKRZDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106098 SCANS=3664 67.76284 3175.0 76.475594 2606.0 84.952263 2935.0 91.018829 68358.0 117.035362 13383.0 118.674026 3611.0 135.008881 903731.0 153.019272 15294.0 209.06218 3261.0 209.155716 13254.0 210.067169 4946.0 225.056076 15161.0 234.932098 4331.0 235.040314 6275.0 253.050934 8179178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106099 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,3'-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H INCHIAUX=SZMQXDYEGKRZDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106099 SCANS=3665 62.978661 3136.0 76.598022 3538.0 96.945053 3968.0 98.984108 5563.0 137.023026 32860.0 138.088882 240713.0 195.137375 15874.0 201.515244 4291.0 210.519897 4964.0 222.519989 5206.0 223.019592 4211.0 227.06781 4576.0 231.525757 5922.0 238.061493 4661.0 254.01326 8515.0 254.056732 18212.0 255.064865 18125454.0 255.166779 1507569.0 256.122192 8253.0 296.190002 5569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106100 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3'-Dihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H INCHIAUX=SZMQXDYEGKRZDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106100 SCANS=3666 51.597481 2814.0 54.673161 2771.0 55.9683 2465.0 74.55378 2964.0 92.385521 2617.0 104.29834 2889.0 115.373283 2710.0 118.663643 3188.0 135.008713 22760.0 136.22554 3157.0 199.154617 2938.0 213.819016 2733.0 253.050873 1274478.0 399.846191 3025.0 483.816986 3730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106101 PEPMASS=417.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxy lic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 INCHI=InChI=1S/C16H12F8N2O2/c17-13(18)15(21,22)16(23,24)14(19,20)11-10-7(5-9(26-11)12(27)28)6-3-1-2-4-8(6)25-10/h1-4,9,11,13,25-26H,5H2,(H,27,28) INCHIAUX=WREMEDARWKIYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106101 SCANS=3667 69.422371 16380.0 74.023972 4111853.0 84.349388 15590.0 130.065445 181226.0 143.072754 911131.0 144.08075 24167.0 146.060059 59144.0 165.054962 57682.0 166.057678 32859.0 167.05986 58007.0 173.063354 2084581.0 188.070007 63381.0 193.069839 168360.0 208.489883 31134.0 223.059296 18634.0 284.245544 18748.0 324.061035 7942051.0 332.068787 22157.0 343.056305 30713.0 344.067261 46215896.0 371.079071 68838.0 385.09436 18437.0 388.058472 34005.0 417.08313 4325717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106102 PEPMASS=415.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxy lic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 INCHI=InChI=1S/C16H12F8N2O2/c17-13(18)15(21,22)16(23,24)14(19,20)11-10-7(5-9(26-11)12(27)28)6-3-1-2-4-8(6)25-10/h1-4,9,11,13,25-26H,5H2,(H,27,28) INCHIAUX=WREMEDARWKIYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106102 SCANS=3668 56.025188 2378.0 58.210381 2614.0 82.398109 2842.0 92.378441 3444.0 110.673569 3275.0 116.05069 4599.0 130.992798 3770.0 142.066238 31335.0 142.899445 3085.0 167.045532 4650.0 167.06134 114249.0 169.077057 2364191.0 171.748398 3104.0 180.989334 37904.0 183.056717 20007.0 201.066605 13195.0 208.754471 12198.0 213.066803 235622.0 251.042587 4811.0 271.04892 52274.0 278.914581 22759.0 291.055328 38026.0 295.028931 2884.0 311.061188 21735.0 328.984283 3829.0 331.068115 66713.0 351.069153 3204.0 375.003784 4388.0 375.054626 32141.0 394.976715 4211.0 395.06366 56605.0 415.069855 1210333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106103 PEPMASS=831.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxy lic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 INCHI=InChI=1S/C16H12F8N2O2/c17-13(18)15(21,22)16(23,24)14(19,20)11-10-7(5-9(26-11)12(27)28)6-3-1-2-4-8(6)25-10/h1-4,9,11,13,25-26H,5H2,(H,27,28) INCHIAUX=WREMEDARWKIYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106103 SCANS=3669 61.129238 3276.0 71.424309 3002.0 101.986801 3166.0 118.546013 3259.0 167.061203 6178.0 169.07724 171170.0 213.066345 17986.0 271.049225 8085.0 291.054169 3423.0 311.060547 4224.0 331.067688 15059.0 396.675446 3497.0 415.07016 271459.0 487.734375 3936.0 507.534149 3803.0 853.617188 4218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106104 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106104 SCANS=3670 57.04781 2841.0 59.120338 2609.0 65.039268 66869.0 67.018661 22127.0 68.194641 2935.0 91.018944 72680.0 92.331039 2466.0 92.405403 4501.0 92.99575 11500.0 93.034554 3373.0 103.512009 2775.0 104.316551 3132.0 108.731796 4477.0 108.949501 5495.0 109.029549 4860234.0 109.327888 4650.0 117.034828 59133.0 119.050247 621909.0 131.956146 2993.0 135.008835 333560.0 137.024734 4728.0 145.029419 87676.0 149.024368 12922.0 153.019379 162727.0 161.023056 6023.0 211.076935 11650.0 213.054977 13163.0 242.739441 3076.0 254.784775 3174.0 254.98642 148592.0 255.066376 1535539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106105 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106105 SCANS=3671 51.747669 2874.0 53.116371 2298.0 59.013302 13320.0 60.42672 2604.0 65.039207 45947.0 65.309914 2903.0 66.738342 2746.0 67.01844 16431.0 73.947693 3196.0 78.903633 3040.0 91.018723 48625.0 92.370003 3903.0 93.034027 3387.0 108.948509 3020.0 109.029266 3393003.0 109.106598 3622.0 117.03434 39754.0 117.160049 3250.0 119.049957 455928.0 123.704247 2665.0 135.008484 242718.0 136.195892 2972.0 145.029114 49469.0 149.024689 5331.0 150.648041 3324.0 153.018967 106283.0 158.950974 27371.0 160.940567 3075.0 171.370514 3047.0 186.928894 4880.0 187.133667 48841.0 211.076096 3683.0 213.054993 5592.0 216.922287 4174.0 218.917404 5912.0 234.934265 2908.0 254.906631 16832.0 254.939178 31203.0 255.066193 877459.0 255.159607 18425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106106 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106106 SCANS=3672 53.356781 2596.0 62.813862 2599.0 68.997704 3696.0 69.494186 2943.0 73.619141 2869.0 73.965088 2486.0 81.033943 16820.0 82.414558 3421.0 92.393204 3972.0 95.41993 2872.0 103.054077 3030.0 120.044739 35130.0 134.995911 2965.0 136.232239 3725.0 137.023361 6479278.0 147.04425 15654.0 147.626205 3597.0 166.117737 2811.0 169.064194 3596.0 197.059067 4607.0 212.881363 3226.0 215.070068 25172.0 239.069702 100344.0 257.080444 587817.0 257.140106 12567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106107 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106107 SCANS=3673 91.054733 4131.0 103.054222 308111.0 104.270447 3719.0 107.012947 12380.0 107.049049 21999.0 110.447601 3110.0 118.628357 2970.0 125.023148 34820.0 131.04924 2530875.0 133.028412 3443.0 137.023743 5691.0 151.039246 18713.0 153.01828 1233076.0 155.085327 30166.0 165.069473 36360.0 167.08522 4237.0 169.064606 15751.0 171.027939 7205.0 179.033813 93717.0 183.080688 38776.0 187.074738 4815.0 193.064743 111031.0 196.955872 4988.0 197.06044 5335.0 211.057556 3707.0 211.07518 161776.0 215.071014 42738.0 221.059769 52347.0 239.070053 511093.0 242.034592 3675.0 242.057114 247362.0 257.080566 5983137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106108 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106108 SCANS=3674 60.599831 2140.0 67.281311 2161.0 68.701408 2013.0 74.999329 2620.0 92.375473 2425.0 107.013977 5083.0 109.02932 2753.0 123.008827 8658.0 125.024078 4079.0 136.191711 2030.0 136.207993 3522.0 151.003769 14212.0 156.249832 2251.0 158.950882 13608.0 164.011536 9542.0 169.014908 3947.0 183.081955 5409.0 186.929718 8956.0 187.133789 10727.0 196.641312 2286.0 211.076462 14054.0 213.056458 7856.0 218.918182 2202.0 227.072723 28906.0 234.934097 2340.0 254.907166 16009.0 254.939957 15588.0 255.066544 406590.0 255.233017 2848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106109 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106109 SCANS=3675 52.408321 2786.0 68.141251 3114.0 81.033997 18322.0 92.373642 4356.0 96.020981 3902.0 103.054817 4412.0 136.204269 4404.0 137.023361 7606727.0 147.044083 11567.0 169.064575 4188.0 178.946335 3901.0 197.05957 12588.0 211.712921 3333.0 215.069702 31030.0 236.098816 5060.0 239.042175 3851.0 239.069794 113209.0 245.068863 3093.0 257.080536 615670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106110 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106110 SCANS=3676 64.145569 2928.0 79.021637 3310.0 105.393143 2784.0 116.58625 2805.0 147.044067 3137.0 165.069519 13867.0 171.044083 22881.0 171.080246 5808.0 177.070602 3601.0 183.080505 18459.0 195.003891 3717.0 196.030685 4516.0 197.059952 69322.0 211.0755 19957.0 215.097443 3367.0 215.919785 3759.0 222.06601 4188.0 238.057465 53944.0 239.070084 8723156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106111 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106111 SCANS=3677 61.479191 2143.0 66.763817 2835.0 69.190887 2198.0 96.247261 2534.0 104.316307 3912.0 109.029411 98384.0 118.687653 3038.0 119.050247 6371.0 135.008804 6096.0 174.757233 2307.0 238.933121 3355.0 240.035187 2676.0 244.224442 3299.0 255.066422 184519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106112 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106112 SCANS=3678 66.75399 3101.0 82.411797 3322.0 104.300682 3926.0 116.972656 2611.0 118.671211 3247.0 139.987549 4043.0 154.293442 2546.0 163.075027 4256.0 165.07045 5815.0 169.115784 2504.0 171.044907 4099.0 178.199463 2487.0 183.08049 11514.0 192.911926 3331.0 197.060028 27196.0 211.074524 11867.0 237.05278 3101.0 238.057648 58135.0 239.070038 4763280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106113 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106113 SCANS=3679 59.0681 2339.0 82.394943 3780.0 109.029778 12363.0 110.852737 2527.0 121.296379 2384.0 131.32901 2915.0 145.928482 3320.0 157.957703 3583.0 234.726761 2938.0 240.847244 2719.0 255.065689 19615.0 306.922272 3556.0 496.470062 2961.0 496.556458 2998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106114 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(dimethylamino)-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCN(C)C)cc(OC)c1OC INCHI=InChI=1S/C14H21NO4/c1-15(2)7-6-11(16)10-8-12(17-3)14(19-5)13(9-10)18-4/h8-9H,6-7H2,1-5H3 INCHIAUX=ZHYLLQLGGCGWTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106114 SCANS=3680 56.04995 5132.0 57.95108 4912.0 58.065659 4545640.0 58.180729 3792.0 104.293098 3073.0 145.058701 3242.0 150.603745 2683.0 250.710251 2918.0 268.154358 151446.0 268.186768 5565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106115 PEPMASS=290.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(dimethylamino)-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCN(C)C)cc(OC)c1OC INCHI=InChI=1S/C14H21NO4/c1-15(2)7-6-11(16)10-8-12(17-3)14(19-5)13(9-10)18-4/h8-9H,6-7H2,1-5H3 INCHIAUX=ZHYLLQLGGCGWTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106115 SCANS=3681 50.775551 1806.0 51.747849 2171.0 139.091812 2300.0 202.424332 2466.0 211.720947 3152.0 266.988647 2468.0 290.135986 154830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106116 PEPMASS=239.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,6-trimethoxy-7-methyl-3-hydroisobenzofuran-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(OC)c1OC)COC2=O INCHI=InChI=1S/C12H14O5/c1-6-8-7(5-17-12(8)13)10(15-3)11(16-4)9(6)14-2/h5H2,1-4H3 INCHIAUX=WYUXCFIIQXQQBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106116 SCANS=3682 51.660412 2598.0 53.129921 2701.0 59.049702 3628.0 65.998238 2985.0 69.034218 2916.0 72.587357 2834.0 75.044418 3479.0 79.054626 18572.0 81.07019 3389.0 87.181709 3229.0 88.9282 2774.0 91.054321 25694.0 93.070099 19056.0 103.054367 3475.0 104.293663 4240.0 105.033203 3707.0 105.069656 39597.0 107.049316 7243.0 107.085472 15583.0 109.06498 6326.0 110.989098 3010.0 111.080673 3287.0 119.049248 14587.0 120.056923 4639.0 121.064713 16271.0 122.072594 14401.0 123.045441 3002.0 123.080429 37617.0 124.051788 3040.0 124.08828 3223.0 125.05983 24482.0 131.049698 4324.0 131.286804 3261.0 132.056732 3448.0 133.06459 24839.0 135.044449 10248.0 135.079971 39871.0 136.087952 28937.0 137.059616 24428.0 137.096252 16060.0 138.067734 5586.0 139.038834 4713.0 147.043915 16097.0 148.051315 5822.0 149.059952 33134.0 150.0672 38517.0 151.037537 3996.0 151.074982 41198.0 152.083008 117638.0 153.090576 15623.0 157.049881 3486.0 160.052444 3467.0 161.059723 17167.0 163.038025 5084.0 163.07515 41836.0 164.046692 16495.0 165.054245 64626.0 165.067535 4270.0 165.090485 41504.0 166.062698 6232.0 167.034134 6951.0 167.07074 6161.0 167.106491 101478.0 168.078186 7383.0 175.038849 28747.0 176.046539 95474.0 177.054413 118257.0 178.06218 83379.0 179.034363 13767.0 179.070007 106890.0 180.077881 38082.0 181.049347 17032.0 181.085724 16384.0 182.057297 6493.0 183.100418 24912.0 189.054245 6710.0 191.033722 16442.0 191.069031 6813.0 193.049789 33212.0 193.085678 438383.0 194.057205 144658.0 195.028839 16362.0 195.064362 26146.0 195.101044 39350.0 196.072388 3571.0 197.080536 86050.0 206.057007 322248.0 207.064148 24397.0 209.044479 77069.0 209.080185 113655.0 209.100967 5144.0 210.052109 3933.0 211.096741 18172.0 221.080734 24102.0 223.060364 11860.0 224.06752 994443.0 238.138794 4846.0 239.090881 6010794.0 240.050064 5361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106117 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxyphenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CNC(=O)c1ccc(OC)cc1 INCHI=InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=ZFELUNTWQDERLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106117 SCANS=3683 52.609341 2704.0 63.023499 5394.0 64.598969 2786.0 68.025917 5786.0 76.031151 3421.0 77.038879 5691.0 79.05452 5808.0 92.025482 23031.0 120.021088 5505.0 123.733093 3184.0 125.059708 23759.0 134.035507 2983.0 134.630981 2723.0 134.640427 4098.0 135.04393 12442250.0 135.45874 4661.0 192.065414 49114.0 220.097565 3899.0 238.107056 95668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106118 PEPMASS=260.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxyphenyl)carbonylamino]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CNC(=O)c1ccc(OC)cc1 INCHI=InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=ZFELUNTWQDERLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106118 SCANS=3684 73.95327 3476.0 75.380363 2594.0 104.285873 3421.0 113.846909 2865.0 186.054642 2921.0 232.057892 3200.0 259.007111 4843.0 260.088928 4442129.0 261.177643 4299.0 278.099854 4428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106119 PEPMASS=186.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Cyano-7-hydroxycoumarin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2ccc(O)cc2oc1=O INCHI=InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H INCHIAUX=IJQYTHQDUDCJEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106119 SCANS=3685 59.67075 2445.0 66.753143 2306.0 92.397667 2738.0 98.215057 2168.0 104.303703 3134.0 114.034897 13501.0 117.928467 10013.0 142.029739 12432.0 158.024765 51945.0 158.084549 2363.0 172.769897 2691.0 185.843826 7510.0 186.019577 3495002.0 186.204498 3054.0 209.271515 10562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106120 PEPMASS=373.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Cyano-7-hydroxycoumarin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2ccc(O)cc2oc1=O INCHI=InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H INCHIAUX=IJQYTHQDUDCJEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106120 SCANS=3686 73.967957 3300.0 84.313927 2228.0 92.396523 3141.0 95.571358 2523.0 107.71907 2135.0 174.955292 26632.0 186.019073 149376.0 304.913269 41696.0 334.976501 2536.0 473.448944 2901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106121 PEPMASS=188.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Cyano-7-hydroxycoumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2ccc(O)cc2oc1=O INCHI=InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H INCHIAUX=IJQYTHQDUDCJEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106121 SCANS=3687 65.215851 2319.0 68.264183 2677.0 73.967644 2534.0 74.204483 2298.0 88.02169 11026.0 89.025131 2869.0 89.038757 16380.0 90.229584 2371.0 91.81945 2256.0 97.007133 2498.0 104.049187 3899.0 116.049316 62902.0 132.04425 20781.0 134.059799 2917.0 135.024582 2697.0 144.029419 18207.0 144.044022 175536.0 144.53009 9884.0 153.034134 4920.0 158.00206 2504.0 159.031128 4116.0 160.035095 58563.0 162.054611 19690.0 164.982864 3995.0 165.033447 2196.0 188.033798 1847021.0 206.044495 15154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106122 PEPMASS=242.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(2-chlorophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccccc1Cl INCHI=InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,13,15) INCHIAUX=QNFWTLCXVVBTGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106122 SCANS=3688 51.023491 3731.0 51.080479 2775.0 53.124599 2611.0 66.741737 2638.0 70.325073 2528.0 74.620331 2575.0 80.916092 2466.0 82.396973 3148.0 111.0 3984.0 138.994583 3100767.0 141.958572 11452.0 152.026276 10807.0 157.005295 21637.0 159.968918 5943.0 168.021057 362950.0 172.406815 2808.0 185.984787 5203.0 186.031204 4252.0 196.015976 648238.0 224.047211 36733.0 242.057709 138102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106123 PEPMASS=264.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(2-chlorophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccccc1Cl INCHI=InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,13,15) INCHIAUX=QNFWTLCXVVBTGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106123 SCANS=3689 61.581879 2185.0 70.258263 2259.0 82.400543 2754.0 103.821404 2711.0 136.225433 2699.0 190.003998 2718.0 212.136215 4134.0 238.32666 3064.0 253.67041 2859.0 264.039673 2559746.0 281.16156 3266.0 282.05069 3292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106124 PEPMASS=353.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylene]-1,3-diazolin-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2NC(c3ccc(C)cc3)=NC2=O)cc(OC)c1OC INCHI=InChI=1S/C20H20N2O4/c1-12-5-7-14(8-6-12)19-21-15(20(23)22-19)9-13-10-16(24-2)18(26-4)17(11-13)25-3/h5-11H,1-4H3,(H,21,22,23)/b15-9- INCHIAUX=GCSZFDCVTCHWGI-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106124 SCANS=3690 51.836922 5594.0 71.166397 6418.0 76.299522 7295.0 78.046448 8853.0 91.054123 45193.0 92.062431 9141.0 93.033287 11649.0 104.270844 7062.0 105.033058 13604.0 106.041031 31841.0 109.027771 8311.0 118.06498 1131210.0 119.048882 61511.0 119.072693 29717.0 122.060913 7290.0 123.044212 11817.0 124.051628 83445.0 130.040955 94435.0 131.048645 11528.0 132.056931 31661.0 133.027512 9440.0 133.065018 6993.0 134.036118 81108.0 135.091553 223717.0 136.051361 8796.0 137.059235 104311.0 144.02179 6713.0 145.028305 12926.0 145.051514 9361.0 146.060272 49001.0 147.045242 47045.0 147.067703 272513.0 148.052643 9019.0 148.075638 11539.0 150.054871 55904.0 151.502579 6554.0 152.04657 163923.0 157.051727 35594.0 157.94722 6864.0 158.035767 96446.0 159.091309 31928.0 160.038681 16092.0 160.051834 129369.0 161.04686 11108.0 161.070938 28502.0 162.054291 34331.0 162.068298 16402.0 163.039642 10365.0 163.062103 12040.0 164.069397 7367.0 165.018784 10820.0 165.054047 35399.0 165.091248 9509.0 166.062057 81436.0 167.069687 31029.0 168.077362 38576.0 173.046814 25481.0 173.07077 15362.0 174.054413 41319.0 174.079117 79894.0 175.062622 686060.0 175.087952 25355.0 176.04686 30326.0 176.07077 55939.0 177.078247 144890.0 178.049179 132492.0 178.062927 111367.0 181.085648 379292.0 186.030548 34674.0 186.078339 243233.0 187.086273 281430.0 189.041199 24294.0 190.050751 14552.0 192.06546 11799.0 193.072006 239747.0 199.086212 420833.0 200.093399 55125.0 201.065826 33903.0 203.056931 90927.0 204.041473 10699.0 206.044678 274526.0 208.035797 60946.0 208.096222 95434.0 221.067825 637490.0 234.093643 11894.0 235.123016 9965.0 237.103989 6576.0 248.106873 37107.0 249.112122 43978.0 261.101715 13179.0 262.084808 14964.0 262.110931 24807.0 263.081055 115145.0 263.117462 128787.0 264.10022 18322.0 264.126801 132901.0 266.114441 9093.0 267.112762 32143.0 269.107147 9162.0 274.107025 9895.0 275.118622 26743.0 276.101593 48813.0 277.095306 190710.0 278.08017 14035.0 278.10965 9823.0 279.112244 98211.0 280.095245 96451.0 281.130798 11902.0 289.096649 476525.0 290.104736 639901.0 291.077942 40016.0 291.112244 655198.0 292.121216 445136.0 293.090851 30748.0 294.100922 27179.0 295.106537 332455.0 302.105347 78719.0 303.189819 11524.0 305.091034 631397.0 306.070312 138320.0 307.107056 1328353.0 308.079193 22263.0 308.114655 44242.0 309.12262 574814.0 310.094086 13625.0 310.138245 14912.0 312.111877 9252.0 319.106903 852245.0 320.114777 811142.0 321.123138 80769.0 322.092804 76155.0 322.130859 170763.0 323.101868 2624383.0 324.109772 39983.0 336.11792 23872.0 337.117615 590917.0 338.125519 1076849.0 351.407074 8280.0 352.142883 10562.0 353.148895 36572848.0 354.907959 10976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106125 PEPMASS=351.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylene]-1,3-diazolin-5-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2NC(c3ccc(C)cc3)=NC2=O)cc(OC)c1OC INCHI=InChI=1S/C20H20N2O4/c1-12-5-7-14(8-6-12)19-21-15(20(23)22-19)9-13-10-16(24-2)18(26-4)17(11-13)25-3/h5-11H,1-4H3,(H,21,22,23)/b15-9- INCHIAUX=GCSZFDCVTCHWGI-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106125 SCANS=3691 52.970509 2415.0 130.992676 3792.0 216.991119 2653.0 262.07489 3675.0 266.986481 3295.0 278.069885 24854.0 282.981323 3476.0 286.991394 2873.0 290.069061 4140.0 290.985962 2915.0 293.096313 2535.0 306.066132 10263.0 310.976929 14435.0 321.088165 379247.0 330.980621 30684.0 334.945007 2617.0 336.064209 5843.0 336.111664 305713.0 350.989471 69196.0 351.135162 917582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106126 PEPMASS=206.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1Cc2ccccc2CC1C(=O)O INCHI=InChI=1S/C12H15NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15) INCHIAUX=TXYDLJGQBRAFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106126 SCANS=3692 53.521568 3081.0 56.049969 8871.0 62.7407 3298.0 79.222107 2919.0 84.960312 4862.0 88.021294 3475.0 94.520798 2888.0 102.054993 336554.0 102.54084 2927.0 105.069656 24966.0 110.237503 2690.0 116.052818 42215.0 117.069817 6986.0 125.051483 3298.0 125.960518 2911.0 130.065262 4592.0 131.04985 2983.0 132.081268 15734.0 133.96579 3540.0 134.096634 5661.0 143.085907 3374.0 145.064362 5704.0 158.096542 122702.0 160.112106 3111764.0 163.976471 3867.0 178.122864 11932.0 182.98143 3807.0 206.117523 4697127.0 228.67659 3137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106127 PEPMASS=228.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1Cc2ccccc2CC1C(=O)O INCHI=InChI=1S/C12H15NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15) INCHIAUX=TXYDLJGQBRAFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106127 SCANS=3693 50.464008 2193.0 60.044788 2763.0 75.465233 2545.0 92.371986 3021.0 104.276176 2309.0 121.466713 2180.0 128.950439 3609.0 136.202377 2857.0 157.958145 2683.0 160.111969 4830.0 163.940231 10932.0 163.964783 2222.0 181.950897 5448.0 182.094025 27900.0 186.955963 4643.0 228.099335 1140149.0 228.231659 74663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106128 PEPMASS=332.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SANGUINARINE CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 INCHI=InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 INCHIAUX=INVGWHRKADIJHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106128 SCANS=3694 69.303574 3925.0 73.240677 4153.0 75.805168 3874.0 76.405746 4432.0 82.402344 4529.0 83.029694 18838.0 91.855507 3599.0 92.381523 5048.0 103.430107 3891.0 104.289627 4390.0 163.012772 5083.0 218.095825 5713.0 244.07605 37849.0 246.090729 104360.0 248.10733 31123.0 250.084732 9737.0 272.071136 30594.0 274.085754 385617.0 275.092926 9081.0 276.100861 82370.0 278.080658 20659.0 285.700592 6341.0 289.071533 47783.0 290.08075 21408.0 302.080597 409551.0 303.089478 25337.0 304.096222 1156454.0 306.072296 29774.0 314.083466 15121.0 316.059723 7574.0 317.067627 709968.0 318.0737 7149.0 330.075562 278390.0 330.529297 5070.0 331.082886 15620.0 332.091125 24995872.0 333.662903 7044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106129 PEPMASS=231.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,3,4-tetrahydrobeta-carboline-3-carboxylate, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)CN1 INCHI=InChI=1S/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,11,14-15H,6-7H2,1H3 INCHIAUX=QZGCHMZBGHVZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106129 SCANS=3695 51.35574 4262.0 54.041721 4227.0 58.588459 3588.0 60.044849 43939.0 62.669201 3698.0 63.852039 4254.0 68.285347 4269.0 73.013313 4396.0 77.034821 4207.0 77.039452 17859.0 88.039413 2246374.0 100.039253 114636.0 102.046669 4103.0 103.053688 6490.0 115.054832 6167.0 117.069908 7566.0 128.049683 7796.0 129.057892 6656.0 130.065399 99854.0 143.073196 55460.0 143.634048 9593.0 144.080612 32085422.0 144.5289 18394.0 145.074463 37407.0 154.065399 59608.0 160.076279 10414.0 170.059494 17125.0 171.091385 703188.0 172.098389 8264.0 199.086853 51600.0 202.086151 121257.0 204.101974 18270.0 214.086273 80299.0 231.11232 3462182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106130 PEPMASS=253.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,3,4-tetrahydrobeta-carboline-3-carboxylate, chloride CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)CN1 INCHI=InChI=1S/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,11,14-15H,6-7H2,1H3 INCHIAUX=QZGCHMZBGHVZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106130 SCANS=3696 66.742577 2189.0 73.961067 1955.0 82.402634 2486.0 92.379387 2392.0 96.981903 2018.0 98.983917 9731.0 110.031013 1843.0 115.96386 2469.0 169.338867 2015.0 210.145813 2984.0 253.094193 121193.0 270.872925 2210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106131 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106131 SCANS=3697 51.487099 2254.0 51.946491 2010.0 56.70052 1915.0 66.745483 2045.0 78.220306 2211.0 82.400177 2101.0 83.390373 2222.0 93.034569 3578.0 94.264771 2931.0 106.664009 2105.0 117.034859 2882.0 118.657356 2898.0 121.029549 197427.0 123.009453 2386.0 139.039948 3515.0 149.024658 23222.0 151.003342 3181.0 172.885529 3693.0 182.954025 2324.0 197.061111 5319.0 200.880707 24310.0 213.055618 37170.0 225.055771 15125.0 241.051056 31536.0 253.03894 3716.0 254.049423 3731.0 258.91983 3133.0 269.04541 685771.0 269.071869 35836.0 276.779236 2322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106132 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106132 SCANS=3698 63.023609 12746.0 65.002876 69358.0 68.176651 8008.0 72.940277 8301.0 82.402023 11408.0 83.013527 58057.0 105.034752 22158.0 107.013931 254004.0 117.034439 1023694.0 118.376556 9304.0 121.0298 17572.0 130.160797 9390.0 149.024368 1236953.0 151.003677 1453542.0 159.044937 176299.0 169.066147 43423.0 180.057953 40453.0 181.066284 188577.0 183.044434 149628.0 185.024429 54912.0 185.396347 12086.0 196.052292 11574.0 197.061584 117769.0 200.814529 11085.0 200.880661 20248.0 201.055984 347891.0 213.056656 22880.0 224.048386 44731.0 225.055893 914423.0 226.02861 10224.0 227.034882 250730.0 241.050232 51903.0 251.032364 14767.0 267.892334 37522.0 268.039246 50471.0 268.736053 41181.0 269.045654 50593224.0 270.205292 19303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106133 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106133 SCANS=3699 52.14603 4942.0 53.093651 4701.0 53.198051 4286.0 67.018288 4495.0 92.371033 5594.0 104.197311 4523.0 110.34819 4774.0 119.049133 51950.0 121.028793 7393.0 136.287048 5067.0 145.028336 19400.0 153.018188 144651.0 163.038803 5865.0 171.029221 8339.0 225.052994 11301.0 229.049667 6784.0 243.063965 10969.0 247.06073 6280.0 254.054916 7417.0 269.881287 6584.0 269.913147 22535.0 270.050079 17747.0 271.059814 24181784.0 272.213989 27589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106134 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106134 SCANS=3700 67.018158 5417.0 67.769974 18666.0 71.088577 4248.0 76.104767 3777.0 81.11866 3884.0 82.39502 5235.0 92.371399 4116.0 119.048866 59803.0 121.028259 18166.0 127.717979 4577.0 145.028122 22848.0 153.017776 188006.0 163.038315 8151.0 171.02829 18223.0 225.05307 9383.0 229.04924 14855.0 243.063995 16988.0 247.059753 7704.0 253.048553 8258.0 254.05571 8742.0 269.910706 8632.0 270.050812 9216.0 271.059387 27879744.0 272.215118 7489.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106135 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106135 SCANS=3701 50.480148 3846.0 64.983398 2773.0 65.002853 6602.0 73.970398 3112.0 82.419693 3653.0 83.013443 7068.0 85.204948 2507.0 88.613029 3189.0 96.077026 3508.0 102.641777 2629.0 104.31118 2836.0 104.918556 2812.0 105.03434 2801.0 105.256203 2967.0 107.013763 50485.0 117.025124 6526.0 117.034401 173036.0 118.684853 3522.0 121.029282 5524.0 136.238586 3854.0 149.024277 223427.0 151.003601 228903.0 159.045135 33351.0 181.066177 42146.0 183.044754 29941.0 185.024582 10771.0 197.060944 16091.0 200.881149 14775.0 201.05603 64426.0 201.076767 4222.0 210.14624 8063.0 219.579483 3304.0 224.047607 12211.0 225.055725 166925.0 225.507324 3398.0 227.03476 46349.0 241.050812 11783.0 269.045502 7830233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106136 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106136 SCANS=3702 57.735859 7591.0 60.36282 7733.0 61.68639 7666.0 67.018562 9854.0 74.295883 8630.0 92.370796 8995.0 94.381409 7688.0 119.049179 72440.0 121.028793 32521.0 129.615707 6840.0 145.028488 34099.0 145.868332 9692.0 153.017929 261226.0 153.031601 16681.0 163.038544 15625.0 171.029327 14274.0 180.455566 9134.0 185.384735 10830.0 229.049652 11517.0 243.063828 13284.0 247.057205 13324.0 254.057114 32911.0 269.911987 34036.0 270.049805 19665.0 271.059753 43145464.0 272.214905 37273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106137 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106137 SCANS=3703 54.839531 3634.0 62.087341 2401.0 66.748932 3305.0 80.407623 2434.0 80.58049 3007.0 82.403687 2741.0 104.296272 3044.0 167.345535 2464.0 197.422577 2795.0 210.609039 4302.0 213.106873 2441.0 217.50206 2781.0 256.552307 2502.0 269.045929 80396.0 269.077148 4932.0 315.429321 2762.0 330.010773 2621.0 393.235474 2512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106138 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106138 SCANS=3704 59.10936 2270.0 66.932037 3227.0 104.291367 3712.0 160.703064 2555.0 203.414795 2832.0 208.960892 6989.0 220.884766 2858.0 269.045624 128118.0 341.246643 3134.0 343.199951 3064.0 348.646729 2688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106139 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106139 SCANS=3705 51.78698 2482.0 57.885578 2761.0 78.166252 2432.0 136.243301 3748.0 155.751724 2694.0 269.045563 39519.0 351.00647 2425.0 480.395294 3350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106140 PEPMASS=291.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11FN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=VGEQWSRFSNNMJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106140 SCANS=3706 50.576031 3114.0 52.877892 3030.0 52.966091 3980.0 55.658821 3023.0 71.511307 3434.0 73.951752 4987.0 83.029343 42053.0 91.894974 4126.0 104.283211 3599.0 109.044746 9784639.0 150.070969 46713.0 182.025192 39704.0 195.032913 25237.0 291.070496 6777741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106141 PEPMASS=313.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11FN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=VGEQWSRFSNNMJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106141 SCANS=3707 55.763882 3062.0 84.959663 4882.0 91.054413 31503.0 116.083679 3100.0 126.803917 3193.0 149.02356 13386.0 204.007492 677292.0 241.638489 3253.0 241.98259 3741.0 248.90007 19700.0 266.91217 4251.0 289.927246 3501.0 313.052429 6659209.0 328.49649 3567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106142 PEPMASS=289.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11FN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=VGEQWSRFSNNMJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106142 SCANS=3708 57.68018 2383.0 57.97525 5149.0 70.758789 2316.0 73.718529 2387.0 73.959152 2280.0 104.293701 3211.0 136.218246 3616.0 149.04715 22282.0 179.003357 15786.0 180.0112 913746.0 183.014801 12290.0 185.406372 2906.0 204.989792 3310.0 209.433899 2140.0 209.795685 2263.0 209.987137 5650.0 218.498077 2106.0 254.027542 26635.0 269.05014 112971.0 289.05658 654872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106143 PEPMASS=487.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroiso quinolyl)]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1OC INCHI=InChI=1S/C24H26N2O5S2/c1-30-21-10-9-17(14-22(21)31-2)11-12-25-24(27)20-15-18-6-3-4-7-19(18)16-26(20)33(28,29)23-8-5-13-32-23/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,25,27) INCHIAUX=CXKNNOAYEXCNTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106143 SCANS=3709 57.044041 3412.0 63.355129 3439.0 68.062767 3444.0 74.352654 3797.0 85.010773 5499.0 91.363289 3759.0 97.010719 31766.0 98.990067 65582.0 105.069748 24256.0 118.670258 4520.0 128.503799 3397.0 129.080658 3421.0 130.06517 2071390.0 130.962234 33692.0 131.072678 44538.0 132.080765 1097833.0 133.064636 25067.0 134.071823 7622.0 135.043335 5145.0 135.080612 5653.0 146.956848 1386129.0 148.97287 40785.0 150.067581 130732.0 161.921783 4092.0 164.083191 16794.0 165.091003 1544625.0 182.117508 188830.0 182.13298 6137.0 185.042358 6751.0 192.101807 43489.0 212.05188 7990.0 214.06839 74987.0 278.030151 3784213.0 323.176056 5756.0 337.150726 4949.0 338.160828 7330.0 339.168091 5626.0 340.172089 18082.0 403.130585 9112.0 487.135132 4217080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106144 PEPMASS=509.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroiso quinolyl)]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1OC INCHI=InChI=1S/C24H26N2O5S2/c1-30-21-10-9-17(14-22(21)31-2)11-12-25-24(27)20-15-18-6-3-4-7-19(18)16-26(20)33(28,29)23-8-5-13-32-23/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,25,27) INCHIAUX=CXKNNOAYEXCNTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106144 SCANS=3710 71.969757 3900.0 157.991898 4191.0 158.006577 3954.0 174.065369 4384.0 208.297302 8424.0 208.316986 5906.0 216.062714 106692.0 230.078491 46678.0 300.011658 14408.0 329.122894 27071.0 347.136169 24741.0 359.136475 25927.0 361.147186 28329.0 493.084045 7713.0 494.094208 15939.0 506.149445 4889.0 509.117004 12289326.0 512.109558 5659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106145 PEPMASS=531.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroiso quinolyl)]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1OC INCHI=InChI=1S/C24H26N2O5S2/c1-30-21-10-9-17(14-22(21)31-2)11-12-25-24(27)20-15-18-6-3-4-7-19(18)16-26(20)33(28,29)23-8-5-13-32-23/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,25,27) INCHIAUX=CXKNNOAYEXCNTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106145 SCANS=3711 62.603519 2374.0 73.05928 2788.0 81.231758 2457.0 82.99588 39494.0 92.400627 3214.0 106.217728 2327.0 110.587669 2898.0 131.624802 2815.0 146.958221 57769.0 475.708801 2749.0 530.986389 5712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106146 PEPMASS=521.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroiso quinolyl)]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1OC INCHI=InChI=1S/C24H26N2O5S2/c1-30-21-10-9-17(14-22(21)31-2)11-12-25-24(27)20-15-18-6-3-4-7-19(18)16-26(20)33(28,29)23-8-5-13-32-23/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,25,27) INCHIAUX=CXKNNOAYEXCNTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106146 SCANS=3712 52.904148 2505.0 71.414513 2286.0 92.402802 4060.0 112.297859 2609.0 112.985588 58611.0 118.687523 3267.0 130.089325 2570.0 174.955811 3086.0 180.972961 9077.0 188.29509 2426.0 211.241974 4876.0 221.818146 2969.0 248.960403 35783.0 309.470978 2790.0 316.948029 14439.0 384.934113 18628.0 413.789612 2758.0 424.649323 2619.0 520.985413 14770.0 521.093567 5146.0 538.307068 2577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106147 PEPMASS=264.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(3-acetylphenyl)carbamoyl]propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1cccc(C(C)=O)c1 INCHI=InChI=1S/C14H17NO4/c1-3-19-14(18)8-7-13(17)15-12-6-4-5-11(9-12)10(2)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,17) INCHIAUX=GVTVUPIBJMSGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106147 SCANS=3713 53.560501 3412.0 55.01823 59028.0 64.290817 3334.0 69.202751 2931.0 73.028687 283065.0 82.389488 3197.0 92.366386 3117.0 94.065269 19946.0 101.023277 5191827.0 104.270821 3510.0 119.033867 60484.0 120.044792 4864.0 129.054474 6059031.0 136.075455 33664.0 142.049362 12632.0 143.07074 5622.0 148.075272 42828.0 162.054718 20941.0 172.075043 7939.0 176.070374 980709.0 177.60405 3664.0 189.111832 3931.0 190.085587 37322.0 212.036804 4817.0 218.080856 2473404.0 246.112228 23868.0 264.123505 151376.0 275.592468 3931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106148 PEPMASS=286.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(3-acetylphenyl)carbamoyl]propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1cccc(C(C)=O)c1 INCHI=InChI=1S/C14H17NO4/c1-3-19-14(18)8-7-13(17)15-12-6-4-5-11(9-12)10(2)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,17) INCHIAUX=GVTVUPIBJMSGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106148 SCANS=3714 50.160091 2828.0 51.53883 3319.0 60.55368 2610.0 69.650223 2988.0 78.584969 2801.0 131.851593 2994.0 182.324631 3047.0 220.636581 3212.0 258.073669 3916.0 286.104401 6546819.0 304.114685 3263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106149 PEPMASS=262.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(3-acetylphenyl)carbamoyl]propanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1cccc(C(C)=O)c1 INCHI=InChI=1S/C14H17NO4/c1-3-19-14(18)8-7-13(17)15-12-6-4-5-11(9-12)10(2)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,17) INCHIAUX=GVTVUPIBJMSGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106149 SCANS=3715 53.002739 2436.0 60.547401 2800.0 61.001671 2225.0 80.997887 5624.0 81.66346 2507.0 92.393288 3109.0 99.925682 26022.0 111.236168 2210.0 116.928429 5421.0 134.060669 12307.0 157.998871 3008.0 170.060745 12816.0 172.07637 29549.0 173.059982 4405.0 188.071304 272211.0 188.858002 4119.0 197.964478 2882.0 205.860657 41990.0 216.066208 1659850.0 221.484802 2739.0 222.636658 2679.0 261.849945 4165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106150 PEPMASS=308.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(3-acetylphenyl)carbamoyl]propanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1cccc(C(C)=O)c1 INCHI=InChI=1S/C14H17NO4/c1-3-19-14(18)8-7-13(17)15-12-6-4-5-11(9-12)10(2)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,17) INCHIAUX=GVTVUPIBJMSGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106150 SCANS=3716 50.89962 2332.0 53.753139 2275.0 80.147476 2200.0 97.627579 2290.0 104.296913 2487.0 118.663307 2735.0 170.061966 2598.0 172.077057 9766.0 183.913422 2982.0 188.071625 79964.0 189.311295 2561.0 216.066498 1011716.0 257.91095 2884.0 262.108521 16583.0 287.01123 2553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106151 PEPMASS=290.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-butyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)nc2ccc(C(=O)OCC)cc2c1O INCHI=InChI=1S/C16H19NO4/c1-3-5-6-11-14(18)12-9-10(16(20)21-4-2)7-8-13(12)17-15(11)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19) INCHIAUX=GISTYWXQYUFBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106151 SCANS=3717 63.211681 2672.0 63.86179 3221.0 64.177727 3175.0 69.575417 3192.0 72.197166 3034.0 136.200333 3275.0 144.08075 3790.0 151.183014 3688.0 158.060638 5552.0 158.197998 4143.0 162.758362 2934.0 164.034363 14179.0 167.933487 2841.0 174.055466 6063.0 200.107208 10602.0 202.049957 118282.0 217.108292 31866.0 218.044907 105952.0 218.116455 5224.0 219.052963 16134.0 220.060547 13181.0 230.081772 34669.0 232.060898 58789.0 234.076385 22567.0 244.097214 60059.0 246.076141 21722.0 247.084763 5795.0 260.093689 4887.0 262.1073 2850284.0 288.866119 9445.0 290.138428 8108223.0 291.421021 8849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106152 PEPMASS=288.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-butyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)nc2ccc(C(=O)OCC)cc2c1O INCHI=InChI=1S/C16H19NO4/c1-3-5-6-11-14(18)12-9-10(16(20)21-4-2)7-8-13(12)17-15(11)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19) INCHIAUX=GISTYWXQYUFBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106152 SCANS=3718 55.244968 4063.0 78.918541 6990.0 80.91671 30174.0 82.41124 3517.0 84.990723 5410.0 88.99427 2962.0 121.016907 3238.0 152.087418 2966.0 164.855743 3534.0 167.609741 3425.0 172.040482 6387.0 173.04834 30504.0 203.094589 5976.0 204.030563 12855.0 205.037796 84230.0 211.357254 4687.0 215.094193 26828.0 216.103134 1012663.0 227.968155 27502.0 229.964706 64242.0 232.061493 13305.0 244.061234 15599.0 244.1353 4735.0 245.067856 31883.0 260.093048 809443.0 277.059692 157736.0 288.124542 11261576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106153 PEPMASS=577.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-butyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)nc2ccc(C(=O)OCC)cc2c1O INCHI=InChI=1S/C16H19NO4/c1-3-5-6-11-14(18)12-9-10(16(20)21-4-2)7-8-13(12)17-15(11)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19) INCHIAUX=GISTYWXQYUFBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106153 SCANS=3719 55.925529 2641.0 66.746277 2988.0 83.437233 2885.0 88.062866 3204.0 88.136528 3044.0 89.299599 2435.0 114.241028 2501.0 200.069107 3108.0 209.091232 4148.0 209.11084 6242.0 216.103973 19756.0 260.092621 18051.0 288.124359 497315.0 304.914062 10769.0 372.890533 3076.0 373.058533 2724.0 580.988953 3085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106154 PEPMASS=579.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-butyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)nc2ccc(C(=O)OCC)cc2c1O INCHI=InChI=1S/C16H19NO4/c1-3-5-6-11-14(18)12-9-10(16(20)21-4-2)7-8-13(12)17-15(11)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19) INCHIAUX=GISTYWXQYUFBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106154 SCANS=3720 51.722031 2895.0 53.172859 2422.0 65.758247 2910.0 115.735771 3034.0 122.54348 2578.0 128.807617 2895.0 130.002762 2949.0 262.107361 95325.0 290.138397 561511.0 327.577606 2888.0 364.509369 2850.0 384.736389 2726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106155 PEPMASS=318.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(3-methylpiperidyl)ethan-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCN(C(=O)CSc2nc(O)c3ccccc3n2)C1 INCHI=InChI=1S/C16H19N3O2S/c1-11-5-4-8-19(9-11)14(20)10-22-16-17-13-7-3-2-6-12(13)15(21)18-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,18,21) INCHIAUX=BBTASTMGRPPMCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106155 SCANS=3721 52.61763 2521.0 55.054741 5821.0 83.085907 10665.0 92.371323 3025.0 98.096611 30057.0 100.11219 1675812.0 104.488197 2491.0 112.112297 6405.0 125.539749 2328.0 132.044418 168199.0 140.107468 3864.0 150.054535 24694.0 191.027328 171843.0 219.022278 1426973.0 232.269745 2956.0 318.126801 300601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106156 PEPMASS=316.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(3-methylpiperidyl)ethan-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCN(C(=O)CSc2nc(O)c3ccccc3n2)C1 INCHI=InChI=1S/C16H19N3O2S/c1-11-5-4-8-19(9-11)14(20)10-22-16-17-13-7-3-2-6-12(13)15(21)18-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,18,21) INCHIAUX=BBTASTMGRPPMCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106156 SCANS=3722 56.0937 2344.0 82.393753 2580.0 92.372704 2577.0 98.730637 2477.0 102.757339 2518.0 104.279716 2404.0 108.159111 2613.0 121.499367 2785.0 133.603394 2612.0 145.040939 38465.0 189.012878 227407.0 190.02066 64604.0 190.038193 4342.0 209.520004 2719.0 217.007751 1058110.0 253.691269 2470.0 298.155548 2943.0 316.112396 1093185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106157 PEPMASS=340.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(3-methylpiperidyl)ethan-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCN(C(=O)CSc2nc(O)c3ccccc3n2)C1 INCHI=InChI=1S/C16H19N3O2S/c1-11-5-4-8-19(9-11)14(20)10-22-16-17-13-7-3-2-6-12(13)15(21)18-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,18,21) INCHIAUX=BBTASTMGRPPMCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106157 SCANS=3723 57.605709 2594.0 59.355671 2844.0 66.733177 3042.0 92.365013 3604.0 97.471336 3022.0 105.069977 134623.0 106.714203 2954.0 117.086884 2658.0 122.09655 43281.0 132.044662 33257.0 150.054672 11332.0 160.086823 48710.0 185.530182 2808.0 188.478363 2960.0 191.027496 34063.0 194.060898 16822.0 212.926392 2757.0 219.022232 381228.0 236.048645 15961.0 241.004044 701861.0 270.053131 3301.0 282.02948 4932.0 340.108917 3404732.0 340.161896 160443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106158 PEPMASS=445.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triaz ol-3-ylthio]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=N)O)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC INCHI=InChI=1S/C20H20N4O6S/c1-26-15-6-11(7-16(27-2)18(15)28-3)19-22-23-20(31-9-17(21)25)24(19)12-4-5-13-14(8-12)30-10-29-13/h4-8H,9-10H2,1-3H3,(H2,21,25) INCHIAUX=ATYZSMMAOAHRHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106158 SCANS=3724 56.247768 3233.0 62.333439 3197.0 66.555939 4292.0 74.064301 2981.0 81.403687 3507.0 81.917427 3802.0 90.80928 4045.0 99.279343 3476.0 133.048355 3903.0 133.065155 4663.0 134.035751 5459.0 135.031937 5232.0 135.043503 8246.0 161.034134 5310.0 162.042099 12841.0 162.067368 8475.0 165.000076 4717.0 165.090927 5863.0 179.00473 3339.0 188.057556 24847.0 189.065613 26784.0 191.044556 5032.0 193.006958 28369.0 193.072205 90336.0 193.086395 110018.0 194.01416 14385.0 194.080811 7915.0 195.065109 1247359.0 201.820206 3644.0 205.006729 4092.0 207.022186 3217.0 207.045563 7437.0 207.076508 8231.0 213.349655 4202.0 224.201965 3830.0 236.024612 4855.0 249.086685 433951.0 280.107635 4459.0 296.044922 4363.0 298.064026 13518.0 312.078186 5682.0 314.102936 22943.0 325.052032 15819.0 326.059631 4231.0 338.056549 6313.0 339.066223 38138.0 340.037476 24973.0 341.045746 15477.0 341.109833 10627.0 342.052399 5643.0 344.069885 6977.0 354.054199 22639.0 356.095551 37473.0 367.059753 16734.0 370.047546 37947.0 371.079163 16718.0 372.063995 67451.0 382.046814 33535.0 383.077515 5655.0 384.072998 6729.0 386.080078 138632.0 387.087189 112155.0 388.096405 54494.0 394.048096 14523.0 398.043335 78226.0 399.075775 155128.0 400.096771 29654.0 401.092072 16147.0 411.076202 51414.0 412.057587 27103.0 415.069336 123442.0 428.090363 335126.0 429.086243 90166.0 430.096741 13148.0 445.117004 6771544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106159 PEPMASS=467.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triaz ol-3-ylthio]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=N)O)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC INCHI=InChI=1S/C20H20N4O6S/c1-26-15-6-11(7-16(27-2)18(15)28-3)19-22-23-20(31-9-17(21)25)24(19)12-4-5-13-14(8-12)30-10-29-13/h4-8H,9-10H2,1-3H3,(H2,21,25) INCHIAUX=ATYZSMMAOAHRHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106159 SCANS=3725 58.62114 3225.0 60.531059 3096.0 70.914093 2962.0 73.945442 2833.0 79.099709 3031.0 82.390022 4056.0 84.493393 3105.0 104.27536 3944.0 111.98288 5244.0 162.573044 2773.0 212.75531 3067.0 214.057541 3229.0 216.062088 16320.0 226.729401 4281.0 292.085236 3011.0 378.105743 129872.0 394.046539 7366.0 409.07074 12511.0 421.058807 4408.0 452.076019 6717.0 464.493988 4166.0 467.09906 4014508.0 469.736237 3555.0 485.107758 19891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106160 PEPMASS=489.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triaz ol-3-ylthio]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=N)O)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC INCHI=InChI=1S/C20H20N4O6S/c1-26-15-6-11(7-16(27-2)18(15)28-3)19-22-23-20(31-9-17(21)25)24(19)12-4-5-13-14(8-12)30-10-29-13/h4-8H,9-10H2,1-3H3,(H2,21,25) INCHIAUX=ATYZSMMAOAHRHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106160 SCANS=3726 52.11631 2270.0 66.037064 2286.0 66.742203 2644.0 104.285538 2516.0 115.803284 2650.0 148.95639 4899.0 262.513672 2697.0 284.930206 3521.0 298.942596 2569.0 348.718597 2851.0 352.854156 8687.0 352.921387 3846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106161 PEPMASS=292.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Fillalbin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OC2CC3CCC(C2)N3C)ccc1O INCHI=InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3 INCHIAUX=OZKTVDIYALBSMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106161 SCANS=3727 53.039131 4364.0 67.054497 44074.0 70.065536 5911.0 82.392563 3929.0 91.054291 82750.0 93.069946 907370.0 95.07328 5214.0 95.085503 48951.0 96.080856 18939.0 96.525017 3381.0 102.765793 3316.0 107.085159 3590.0 122.096863 4598.0 124.112007 3932409.0 151.038773 59973.0 151.052078 3898.0 277.130646 30178.0 290.868927 6997.0 292.153656 11529489.0 293.44928 6583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106162 PEPMASS=290.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fillalbin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OC2CC3CCC(C2)N3C)ccc1O INCHI=InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3 INCHIAUX=OZKTVDIYALBSMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106162 SCANS=3728 55.986759 2687.0 57.075539 2003.0 82.412659 2277.0 104.294449 2866.0 112.572273 2416.0 119.99231 2132.0 126.104446 2191.0 135.571167 2285.0 146.505295 2011.0 151.003204 4052.0 167.034637 4942.0 181.897797 4105.0 199.77562 2479.0 212.801575 2382.0 241.865036 2561.0 243.879349 33789.0 245.895035 9600.0 261.890259 109337.0 275.116028 39390.0 277.3927 2336.0 279.90332 15195.0 289.885071 16551.0 290.139496 189001.0 302.714905 2138.0 362.358246 2575.0 454.654083 2549.0 454.862396 2416.0 466.183746 2256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106163 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Canadine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4 INCHI=InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 INCHIAUX=VZTUIEROBZXUFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106163 SCANS=3729 59.551449 4769.0 59.55426 4606.0 91.05426 63258.0 91.497482 4335.0 105.069489 6843.0 119.048843 99312.0 135.079895 4171.0 136.051636 4594.0 137.059418 20430.0 143.04895 19753.0 149.059525 821462.0 150.067261 92336.0 151.075089 92519.0 161.059677 6298.0 163.074722 4144.0 165.090851 357909.0 173.060226 36804.0 174.054733 241503.0 174.067291 5151.0 175.063339 8541.0 176.070358 8673425.0 176.677536 4691.0 188.069611 16256.0 189.078094 93044.0 190.086395 5037.0 191.093781 6239.0 192.101364 24438.0 204.101883 44420.0 245.417618 4587.0 265.121765 19416.0 266.93808 4380.0 273.485046 4666.0 281.117096 17441.0 290.116272 7210.0 292.107819 60426.0 293.114655 15741.0 294.111633 10009.0 296.127014 21661.0 297.111237 6616.0 306.113617 32786.0 307.119141 26919.0 308.097504 7168.0 308.131836 12556.0 310.10672 23588.0 310.142914 9399.0 311.126953 27495.0 323.128204 45842.0 324.121735 141933.0 325.130615 71152.0 338.138885 9120.0 338.536713 17937.0 340.153473 19135100.0 341.783234 9155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106164 PEPMASS=276.937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(I)c1O INCHI=InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3 INCHIAUX=FBBCSYADXYILEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106164 SCANS=3730 57.769642 2556.0 69.760384 2375.0 73.818039 2679.0 90.367416 2642.0 104.29274 3235.0 126.904671 734973.0 136.218582 4209.0 152.835999 3047.0 157.983109 3441.0 192.988815 42074.0 207.95723 16235.0 212.995255 6089.0 256.985107 4716.0 261.913025 1187788.0 276.936493 2190553.0 278.554474 2639.0 303.215637 3101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106165 PEPMASS=278.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(I)c1O INCHI=InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3 INCHIAUX=FBBCSYADXYILEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106165 SCANS=3731 65.038689 3152.0 66.032867 2686.0 80.947983 13145.0 81.033577 36360.0 93.033478 14936.0 93.912781 2744.0 97.681053 2606.0 104.277603 3478.0 109.028328 459709.0 116.406563 2967.0 123.694893 2596.0 124.051804 3266240.0 134.036102 2999.0 137.024048 3728.0 149.022598 11941.0 150.568588 3190.0 151.026947 3707.0 151.038696 117887.0 152.046555 368240.0 169.93866 3143.0 221.114365 4308.0 224.282776 3343.0 229.98085 2914.0 235.932236 116873.0 250.955521 55957.0 255.874664 3654.0 260.005707 2758.0 265.303314 3084.0 278.950653 1912682.0 279.119629 21324.0 279.15451 17839.0 284.762787 3426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106166 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-KAWAIN CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccccc2)C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106166 SCANS=3732 55.018299 197386.0 59.049591 22082.0 61.028999 14541.0 63.02338 5811.0 66.73336 3328.0 68.997383 31050.0 70.933441 3997.0 71.0131 15404.0 75.044388 13462.0 79.054604 5566.0 84.959862 5804.0 85.028557 54953.0 90.362556 3460.0 91.054314 203316.0 92.364487 4723.0 93.03347 5356.0 94.041283 19847.0 97.787132 3414.0 99.044067 182535.0 101.002892 24920.0 103.038658 51181.0 103.054459 7054.0 105.033432 18166.0 107.048958 4477.0 109.064713 147497.0 114.046539 6943.0 115.054176 6490250.0 117.069557 22855.0 118.638443 4566.0 121.064636 15514.0 127.039207 91785.0 127.050369 4568.0 127.054611 6384.0 128.061768 79430.0 129.069778 1198250.0 131.048996 76232.0 131.084702 26505.0 131.496384 3868.0 133.064651 54572.0 136.187912 3570.0 139.055191 3633.0 141.069748 33741.0 142.077118 12822.0 143.085464 288276.0 143.098114 9245.0 145.064789 15452.0 152.062057 86850.0 153.069763 1867287.0 154.077682 91031.0 155.085403 1696842.0 157.064682 446064.0 157.100998 21610.0 159.080261 5982.0 165.069595 18472.0 167.085129 73907.0 169.064529 30302.0 170.072556 497232.0 170.955185 6704.0 171.080292 774453.0 172.087433 27498.0 173.059341 22092.0 175.075165 106520.0 175.955124 5191.0 179.061386 3992.0 180.05542 4059.0 181.064621 1550999.0 182.072174 14292.0 183.079208 6539.0 185.095917 4276407.0 187.111618 329179.0 187.1259 5359.0 189.090637 278479.0 195.080276 34170.0 198.067444 57910.0 199.07518 1140131.0 212.973999 64082.0 213.090805 1270612.0 231.101318 986414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106167 PEPMASS=253.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-KAWAIN CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccccc2)C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106167 SCANS=3733 51.443539 2239.0 60.529331 3125.0 88.770302 2358.0 98.984047 13217.0 99.987099 2279.0 101.844299 1943.0 102.057381 1873.0 104.270576 4528.0 136.192947 2232.0 209.093338 3503.0 253.083115 1336474.0 271.093109 24262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106168 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-KAWAIN CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccccc2)C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106168 SCANS=3734 55.018429 161838.0 59.04969 14258.0 61.028721 5781.0 68.997513 22506.0 71.013168 8366.0 75.044533 6476.0 78.857758 3530.0 79.054863 3846.0 85.028664 30203.0 91.054466 145565.0 94.041527 15210.0 99.044258 134211.0 102.340408 3527.0 103.039047 42538.0 103.054512 7568.0 105.033447 7151.0 107.049133 6370.0 109.064873 106631.0 114.046623 5370.0 115.05439 4767653.0 117.069801 19447.0 121.06469 16265.0 125.059593 6599.0 127.0392 81420.0 128.062088 55747.0 129.069977 892101.0 130.434601 3889.0 131.049118 52818.0 131.085617 17099.0 133.065063 28839.0 141.069839 21154.0 142.078781 3840.0 143.085693 204163.0 145.064667 6734.0 147.080124 5375.0 152.062286 61536.0 153.070007 1341192.0 154.077759 62671.0 155.085663 1256456.0 157.064896 329132.0 157.079895 6766.0 157.100906 8051.0 159.080536 7652.0 165.069901 16621.0 167.08577 57117.0 169.064987 23204.0 170.072739 368329.0 171.080521 509696.0 172.088821 24854.0 173.059891 18732.0 175.075485 100317.0 175.955383 3161.0 181.064896 1086040.0 182.071945 6945.0 183.080093 6589.0 185.096268 3119009.0 187.111786 246710.0 187.126297 5978.0 189.091019 210743.0 189.110229 7368.0 195.080612 25302.0 198.067505 40046.0 199.07547 835721.0 203.106705 4238.0 210.015579 6330.0 212.973816 50703.0 213.091064 931990.0 213.77681 4179.0 231.101578 701384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106169 PEPMASS=253.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-KAWAIN CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccccc2)C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106169 SCANS=3735 60.836399 2167.0 63.833439 2188.0 92.369919 3743.0 98.984543 20208.0 224.662491 2192.0 253.08345 908271.0 271.094879 18031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106170 PEPMASS=213.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-KAWAIN CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccccc2)C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106170 SCANS=3736 53.039139 3515.0 54.391319 3473.0 55.018391 271108.0 68.997688 3587.0 70.235413 2931.0 79.054466 4559.0 81.34288 2982.0 85.028648 63970.0 88.075691 7708.0 91.05439 18575.0 92.025497 5401.0 95.049103 5343.0 105.033447 14414.0 107.049042 17458.0 109.198143 2935.0 115.054008 34819.0 117.06987 3022.0 125.059883 32030.0 126.048393 3062.0 128.062088 15271.0 129.069504 26742.0 130.07756 11975.0 135.054764 3175.0 141.069504 25994.0 142.077957 23011.0 143.086151 6268.0 145.064728 12505.0 152.062088 137672.0 153.069946 1568347.0 154.077805 53119.0 155.048569 6662.0 155.085556 81951.0 156.0569 5735.0 157.064453 16380.0 157.101425 24999.0 165.070053 58494.0 166.077484 15728.0 167.085526 125729.0 168.057693 5872.0 169.065231 34423.0 170.072678 697874.0 171.080429 365392.0 180.057068 15209.0 181.064819 1248285.0 182.072556 92793.0 183.080475 34550.0 185.096161 2118345.0 185.375458 3418.0 195.080414 219969.0 197.059692 21385.0 198.067459 371301.0 199.00412 3289.0 199.075607 30808.0 211.075562 15073.0 212.080582 3973.0 213.091003 6070363.0 227.070007 19689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106171 PEPMASS=345.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106171 SCANS=3737 63.45969 2720.0 65.543167 2725.0 76.991737 3242.0 82.388206 3748.0 83.243568 2963.0 91.048286 5289.0 91.054329 95694.0 92.057671 34667.0 92.366882 3328.0 104.267197 2749.0 105.034149 3536.0 107.048798 27402.0 115.162491 2895.0 115.904373 2830.0 135.043655 5836.0 137.023224 11000.0 165.416473 2568.0 172.497162 3151.0 181.064392 11531.0 181.100403 4039.0 182.104111 17331.0 183.080444 138458.0 195.080185 21800.0 199.073685 3316.0 211.074631 17892.0 217.138016 2865.0 241.101639 4774.0 247.111374 3999.0 253.049988 3111.0 257.096039 3584.0 268.088684 4967.0 269.095123 10779.0 270.102814 6875.0 271.110504 5176.0 274.099579 6329.0 285.090363 11861.0 286.099579 24413.0 289.121674 344147.0 299.864655 3709.0 301.163788 31133.0 302.092865 44328.0 313.083862 23130.0 317.115967 58770.0 329.080383 6682.0 330.088531 14771.0 344.100708 4525.0 345.111542 3688690.0 429.93634 3010.0 597.612427 3611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106172 PEPMASS=343.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106172 SCANS=3738 67.272247 2286.0 67.785759 2601.0 71.665977 3112.0 75.694458 2388.0 82.401428 2993.0 92.381927 3219.0 118.655533 2665.0 118.992119 5049.0 136.213913 3929.0 142.992157 17356.0 180.98912 4655.0 192.989655 19420.0 206.89711 15512.0 208.912186 11145.0 274.885803 13490.0 282.983368 4332.0 292.983093 5011.0 300.07901 39708.0 302.987488 6113.0 322.985291 6019.0 327.983307 4677.0 328.074219 1005285.0 342.980072 501919.0 343.097778 2428304.0 540.081726 2833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106173 PEPMASS=367.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106173 SCANS=3739 66.738159 2756.0 82.392616 3561.0 84.99955 2534.0 88.746696 2353.0 97.84285 2546.0 104.277443 2341.0 118.645103 5566.0 128.963425 2877.0 136.199524 3360.0 183.572556 2491.0 184.204788 2490.0 266.947266 2667.0 267.617981 2881.0 300.47998 2430.0 367.092865 2444758.0 367.132721 160531.0 385.102844 12761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106174 PEPMASS=343.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106174 SCANS=3740 66.743263 3138.0 71.215134 2888.0 104.286369 4948.0 123.069763 2811.0 124.893967 3343.0 140.298218 2880.0 153.700974 2936.0 205.296997 2954.0 206.897446 5158.0 209.479202 2673.0 262.322266 2891.0 271.175446 2564.0 274.883392 4316.0 299.073059 5400.0 300.079285 274393.0 327.063721 2983.0 328.074371 1979945.0 341.082123 2979.0 343.097778 4170432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106175 PEPMASS=345.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106175 SCANS=3741 56.92094 2809.0 63.800419 2689.0 66.734299 3953.0 71.486397 2971.0 76.238831 3303.0 88.027397 2658.0 88.782463 2758.0 91.054443 107188.0 92.367447 3438.0 105.033508 6785.0 107.049217 86169.0 123.044533 2968.0 135.043961 13802.0 137.023636 32178.0 165.069534 7250.0 167.085587 6612.0 181.065247 40415.0 183.08049 311677.0 193.064575 4638.0 195.080505 70192.0 199.075684 6570.0 209.058914 13023.0 211.075348 54984.0 215.084839 3446.0 223.074066 6465.0 224.084732 3986.0 229.101318 4342.0 240.092804 5844.0 241.099854 23298.0 242.109695 3482.0 245.095795 4102.0 247.111313 29870.0 251.083008 4029.0 252.092529 12931.0 253.049744 4588.0 255.080399 4781.0 256.087616 3467.0 257.095856 24618.0 258.103302 23200.0 268.088043 29417.0 269.096069 33300.0 270.103455 20361.0 271.109741 22929.0 274.09906 16335.0 284.082947 5232.0 285.0896 34498.0 286.098297 56100.0 287.069061 6316.0 289.121948 658466.0 299.10672 5995.0 302.092773 113698.0 313.085205 51068.0 317.115906 71490.0 329.08078 15419.0 330.086182 21972.0 343.461212 4774.0 344.100098 5956.0 345.111694 5962838.0 346.775421 5413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106176 PEPMASS=367.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106176 SCANS=3742 66.102707 2664.0 82.398804 3098.0 98.11158 2694.0 109.801277 2642.0 122.965477 2842.0 158.069214 3119.0 211.399551 2646.0 221.878815 3281.0 266.960663 2987.0 293.947998 2971.0 343.780945 3973.0 345.329041 2952.0 356.519592 2826.0 367.093689 3411417.0 384.541595 2763.0 385.10434 31243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106177 PEPMASS=687.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106177 SCANS=3743 73.957939 2936.0 93.821411 2992.0 99.028374 2931.0 118.663017 3274.0 193.920059 2869.0 199.341782 3082.0 252.183319 2939.0 278.913635 6286.0 300.078278 7187.0 328.074188 205474.0 343.097565 624158.0 414.88736 3393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106178 PEPMASS=274.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-3-hydroxy-2-(3-pyridyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccnc2)oc2ccc(Cl)cc12 INCHI=InChI=1S/C14H8ClNO3/c15-9-3-4-11-10(6-9)12(17)13(18)14(19-11)8-2-1-5-16-7-8/h1-7,18H INCHIAUX=WJKGSPGPHGBKRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106178 SCANS=3744 64.723061 3103.0 65.344437 2689.0 67.944672 2850.0 74.943588 3239.0 120.04464 4995.0 146.023468 4686.0 164.034058 113674.0 183.068481 3603.0 196.11293 5763.0 204.688324 2885.0 210.054901 3904.0 211.062744 17721.0 217.026733 3449.0 218.03511 14168.0 228.019669 6753.0 229.028656 12772.0 239.056564 4078.0 246.031082 599125.0 250.875748 4271.0 274.025879 9077909.0 285.458008 3638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106179 PEPMASS=272.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-3-hydroxy-2-(3-pyridyl)chromen-4-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccnc2)oc2ccc(Cl)cc12 INCHI=InChI=1S/C14H8ClNO3/c15-9-3-4-11-10(6-9)12(17)13(18)14(19-11)8-2-1-5-16-7-8/h1-7,18H INCHIAUX=WJKGSPGPHGBKRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106179 SCANS=3745 51.431339 2059.0 64.128761 3134.0 75.342697 2281.0 100.505463 2281.0 105.464546 2371.0 118.68602 3100.0 184.041641 5356.0 194.510971 2235.0 198.055557 3867.0 215.014328 77931.0 215.998657 5231.0 216.021973 144548.0 227.430695 2721.0 228.021515 2806.0 243.009766 35844.0 244.017014 93387.0 272.012146 1027285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106180 PEPMASS=317.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-(3,5-dioxo(2H,4H-1,2,4-triaz in-6-yl))acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)Cc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H16N6O3/c1-20(2)10-5-3-9(4-6-10)8-15-18-12(21)7-11-13(22)16-14(23)19-17-11/h3-6,8H,7H2,1-2H3,(H,18,21)(H2,16,19,22,23)/b15-8+ INCHIAUX=BGVKWUWMVCLWGM-OVCLIPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106180 SCANS=3746 50.84127 13520.0 55.029541 22514.0 79.05452 378544.0 80.049828 27221.0 81.033737 356060.0 81.057564 73331.0 81.796303 16093.0 82.02906 20743.0 82.389053 23201.0 88.715019 14620.0 91.054443 139248.0 92.049408 24962.0 92.368141 23017.0 92.454948 13944.0 93.069809 156760.0 94.065277 30670.0 96.080833 280105.0 103.054207 78905.0 104.049454 73584.0 105.057243 172109.0 107.072891 82390.0 109.052238 34344.0 118.065033 89423.0 118.638863 21163.0 120.08075 744425.0 122.096367 728729.0 123.067818 15509.0 124.075462 280280.0 125.045921 55550.0 126.029701 441019.0 131.060089 122587.0 132.068146 2103619.0 133.075714 29378.0 134.085052 16223.0 134.096344 76743.0 144.040115 126074.0 145.075943 688848.0 145.089172 22131.0 146.084061 226819.0 147.091583 21785644.0 148.099365 2267167.0 149.094666 104196.0 149.106796 44830.0 150.091309 85250.0 151.024094 22588.0 153.07869 28610.0 154.024551 423030.0 162.102905 23077.0 163.10997 125640.0 164.118195 8202111.0 168.050842 20510.0 171.051453 21841.0 176.082092 62086.0 190.097626 404511.0 196.04631 164299.0 274.12915 24192.0 285.097076 194157.0 302.111511 104366.0 315.677887 23617.0 317.135132 44256720.0 318.60611 19169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106181 PEPMASS=315.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-(3,5-dioxo(2H,4H-1,2,4-triaz in-6-yl))acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)Cc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H16N6O3/c1-20(2)10-5-3-9(4-6-10)8-15-18-12(21)7-11-13(22)16-14(23)19-17-11/h3-6,8H,7H2,1-2H3,(H,18,21)(H2,16,19,22,23)/b15-8+ INCHIAUX=BGVKWUWMVCLWGM-OVCLIPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106181 SCANS=3747 65.063812 2151.0 65.998093 4704.0 69.098213 2090.0 80.014008 3506.0 83.024757 42876.0 92.381973 3503.0 96.00882 11255.0 116.928574 2931.0 125.023087 8910.0 126.030998 359055.0 152.010269 149116.0 152.024384 5015.0 168.029099 45396.0 173.467422 2367.0 178.948669 2569.0 190.013229 2187.0 193.038895 2948.0 268.871338 4325.0 272.115753 13111.0 315.121216 855160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106182 PEPMASS=339.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-(3,5-dioxo(2H,4H-1,2,4-triaz in-6-yl))acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)Cc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H16N6O3/c1-20(2)10-5-3-9(4-6-10)8-15-18-12(21)7-11-13(22)16-14(23)19-17-11/h3-6,8H,7H2,1-2H3,(H,18,21)(H2,16,19,22,23)/b15-8+ INCHIAUX=BGVKWUWMVCLWGM-OVCLIPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106182 SCANS=3748 61.587681 2119.0 92.373199 2493.0 102.510773 2528.0 109.98159 2259.0 155.643539 2682.0 176.006104 5441.0 186.09996 4802.0 259.722229 2410.0 315.884003 5287.0 339.116913 689461.0 355.519104 2490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106183 PEPMASS=348.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Kinetin riboside CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106183 SCANS=3749 53.039391 7326.0 55.018261 34282.0 57.033932 95987.0 59.049438 6248.0 61.0289 18192.0 66.736671 3965.0 69.033958 38870.0 71.013153 29527.0 73.028709 57431.0 76.366081 3942.0 80.567673 3656.0 81.033653 1995142.0 85.028526 85506.0 97.028236 27447.0 102.927391 4260.0 103.038551 14035.0 108.31366 3772.0 110.110039 3868.0 115.038712 45906.0 122.652298 3900.0 133.049438 45602.0 136.061539 108436.0 148.061554 1900066.0 149.068924 3863.0 173.06958 20078.0 188.092911 129015.0 215.269058 3974.0 216.087677 11075740.0 216.911972 5746.0 219.280731 4321.0 258.098846 23486.0 279.958832 4577.0 280.102905 39674.0 346.454041 5327.0 348.129517 9508337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106184 PEPMASS=392.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kinetin riboside CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106184 SCANS=3750 51.511669 2633.0 53.813831 2887.0 63.276119 2456.0 82.391968 3061.0 106.124847 2753.0 116.68969 2659.0 133.03952 66211.0 134.047394 76013.0 170.047256 5077.0 177.852646 3197.0 186.07872 3664.0 196.063126 45313.0 214.073639 3028634.0 215.22554 3366.0 256.912384 3692.0 324.899658 4067.0 346.115692 775070.0 392.121796 92157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106185 PEPMASS=370.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Kinetin riboside CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106185 SCANS=3751 59.313049 2290.0 59.66674 2123.0 66.889908 2466.0 74.989067 2443.0 79.904907 2590.0 104.274567 2744.0 125.303123 2764.0 136.197189 3088.0 155.030762 4583.0 238.069504 102007.0 327.326477 2684.0 370.111603 2604608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106186 PEPMASS=346.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kinetin riboside CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106186 SCANS=3752 52.717529 3105.0 59.470131 2694.0 73.951073 4012.0 93.659149 3095.0 106.028526 36118.0 117.021111 3936.0 125.936417 2802.0 133.039322 103541.0 134.047241 245020.0 148.062851 5555.0 158.046783 3952.0 170.047241 17519.0 186.078064 20951.0 187.062912 5560.0 196.063141 84229.0 206.936447 3058.0 214.073578 3689436.0 256.085938 4467.0 346.115784 2948430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106187 PEPMASS=392.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208359 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(OC)C34C5CC6CCC(O)(C5C(=O)O6)C(C(O)C23)C14 INCHI=InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12?,13?,14?,15-,16?,17?,18+,20-,21+,22-/m0/s1 INCHIAUX=YPSAOPXJHSESSR-KUFVZVFQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106187 SCANS=3753 56.049801 24141.0 58.065578 879751.0 60.081009 97158.0 72.080681 91004.0 75.463699 20202.0 82.397476 18363.0 84.080818 168204.0 85.028168 31163.0 92.377541 20949.0 93.069107 24485.0 95.085541 24878.0 98.096069 98163.0 100.07531 22575.0 104.286453 23631.0 105.069656 37656.0 109.064072 25638.0 110.096001 118025.0 112.111427 26193.0 117.06958 27438.0 119.085617 28942.0 122.096123 24792.0 123.104156 24743.0 124.112053 1025662.0 125.119087 31396.0 129.069458 29112.0 130.077377 37852.0 131.085281 131031.0 143.08493 105602.0 145.10083 128262.0 155.085312 105875.0 157.100769 85022.0 159.116882 26322.0 167.085663 24456.0 169.100784 83142.0 181.100845 88938.0 183.116608 78839.0 185.095795 30154.0 189.150833 124390.0 195.116196 86490.0 197.131699 36099.0 199.109604 30079.0 207.115616 64006.0 208.846786 75889.0 209.131226 35608.0 221.132217 34006.0 223.148529 45624.0 225.127319 45869.0 233.131607 34365.0 237.125122 32829.0 239.143051 28317.0 241.121933 127291.0 249.123535 30673.0 251.142746 23125.0 253.157028 26103.0 257.152405 28735.0 259.131104 44240.0 267.13736 81136.0 269.154602 74771.0 279.138275 125067.0 285.147797 45187.0 297.147705 351272.0 299.162689 43076.0 314.172821 30741.0 316.189941 90753.0 324.195831 131051.0 342.205536 5983854.0 360.216034 5171956.0 374.231079 771955.0 390.22168 42954.0 392.24234 101915832.0 394.276428 65975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106188 PEPMASS=374.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208359 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(OC)C34C5CC6CCC(O)(C5C(=O)O6)C(C(O)C23)C14 INCHI=InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12?,13?,14?,15-,16?,17?,18+,20-,21+,22-/m0/s1 INCHIAUX=YPSAOPXJHSESSR-KUFVZVFQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106188 SCANS=3754 71.346138 2235.0 77.505211 2278.0 95.6474 2305.0 104.285393 2855.0 106.312943 2459.0 111.080276 3801.0 136.209106 3906.0 173.89119 2514.0 209.880066 4685.0 232.130859 3112.0 232.170532 3792.0 260.128723 10940.0 284.164062 10736.0 314.251953 2423.0 330.242462 13496.0 342.205597 26286.0 345.188629 2630.0 346.237915 11516.0 356.220978 12515.0 374.231598 979759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106189 PEPMASS=288.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-methylthiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidine-2-c arboxylic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C14H15N3O3S/c1-7-4-5-8-10(15)11(21-12(8)16-7)13(18)17-6-2-3-9(17)14(19)20/h4-5,9H,2-3,6,15H2,1H3,(H,19,20)/t9-/m0/s1 INCHIAUX=HDUVMUHMMQPXOZ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106189 SCANS=3755 52.118061 2675.0 61.063122 2453.0 67.171761 2469.0 70.065453 176743.0 73.076279 2719.0 86.337128 2629.0 102.639053 2602.0 110.058723 2754.0 115.649361 2796.0 136.223801 2968.0 152.016022 10306.0 191.027145 63649.0 219.021973 135119.0 227.105576 2943.0 244.089767 28495.0 244.320923 2521.0 259.051758 20336.0 260.051788 4537.0 260.084534 119393.0 264.875244 4974.0 288.08139 3473305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106190 PEPMASS=334.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-naphthylprop-2-enamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc3ccccc23)cc1OC INCHI=InChI=1S/C21H19NO3/c1-24-19-12-10-15(14-20(19)25-2)11-13-21(23)22-18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3,(H,22,23)/b13-11+ INCHIAUX=PZHWMOCNXFLQTO-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106190 SCANS=3756 66.58548 3388.0 66.968567 3624.0 67.956917 2926.0 67.994331 3388.0 73.949577 4417.0 77.039284 3575.0 91.05423 5127.0 103.053909 6788.0 104.277077 4061.0 104.830849 3328.0 105.06974 35560.0 115.054657 4920.0 119.048653 5125.0 132.056961 17308.0 133.027725 5516.0 133.064789 39985.0 135.080475 7774.0 144.080673 613736.0 147.04422 13237.0 148.051956 81004.0 150.067154 17325.0 151.075226 6375.0 160.051926 69112.0 161.058914 28246.0 163.075211 606458.0 165.091263 41084.0 176.046448 117659.0 190.390457 16807.0 191.070053 13437488.0 191.75473 13699.0 196.07547 32691.0 215.478943 4229.0 250.035843 4709.0 319.118835 4405.0 332.56665 4732.0 334.143097 6920906.0 335.725891 7621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106191 PEPMASS=356.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-naphthylprop-2-enamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc3ccccc23)cc1OC INCHI=InChI=1S/C21H19NO3/c1-24-19-12-10-15(14-20(19)25-2)11-13-21(23)22-18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3,(H,22,23)/b13-11+ INCHIAUX=PZHWMOCNXFLQTO-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106191 SCANS=3757 50.459591 2723.0 92.370621 3214.0 104.277779 3421.0 125.648743 3056.0 209.89006 5523.0 319.755402 3128.0 341.101135 15671.0 354.384277 4572.0 356.125031 6967301.0 357.878601 4031.0 374.133636 29896.0 374.508759 3538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106192 PEPMASS=332.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-naphthylprop-2-enamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc3ccccc23)cc1OC INCHI=InChI=1S/C21H19NO3/c1-24-19-12-10-15(14-20(19)25-2)11-13-21(23)22-18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3,(H,22,23)/b13-11+ INCHIAUX=PZHWMOCNXFLQTO-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106192 SCANS=3758 60.359982 2726.0 92.301979 2884.0 104.307449 3309.0 121.029327 16319.0 142.066086 103557.0 147.045502 3383.0 156.759201 2737.0 168.044907 4563.0 181.053192 25611.0 186.092072 4980.0 194.061203 12504.0 195.368225 2675.0 203.588089 2654.0 213.092178 11725.0 230.100922 2870.0 258.092834 6989.0 259.076233 25705.0 273.092407 11413.0 274.09021 5496.0 275.080292 26606.0 288.103088 17240.0 298.087158 3047.0 301.074493 158958.0 302.082153 134805.0 303.074768 157180.0 304.081696 15695.0 314.081238 4893.0 316.09787 958273.0 317.105255 74041.0 332.129364 3882958.0 333.720154 4038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106193 PEPMASS=378.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-naphthylprop-2-enamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc3ccccc23)cc1OC INCHI=InChI=1S/C21H19NO3/c1-24-19-12-10-15(14-20(19)25-2)11-13-21(23)22-18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3,(H,22,23)/b13-11+ INCHIAUX=PZHWMOCNXFLQTO-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106193 SCANS=3759 55.296612 2305.0 61.078388 2242.0 61.539391 2470.0 92.389038 2431.0 118.866867 2259.0 140.550003 2415.0 172.144714 2272.0 181.194931 2139.0 208.013611 10569.0 210.018036 2174.0 230.179352 2242.0 243.934738 2417.0 293.986603 9646.0 301.075775 5330.0 302.082794 9810.0 316.097595 74992.0 332.12915 363792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106194 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Leukamesine, Desacetoxymatricarin CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3 INCHIAUX=BJPSSVHNEGMBDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106194 SCANS=3760 55.05508 3917.0 57.92844 3184.0 63.901871 3205.0 65.0532 2592.0 65.170082 2578.0 67.054688 13528.0 69.00489 3372.0 69.033813 226252.0 69.038116 7364.0 69.070374 22568.0 79.054588 18676.0 81.07019 20089.0 83.04921 36997.0 91.054718 15016.0 92.393173 4497.0 93.033432 5666.0 93.069939 40325.0 95.049232 19812.0 95.085579 32678.0 97.064789 151979.0 97.071716 6672.0 105.069817 47634.0 107.049217 5355.0 107.085457 125296.0 109.064827 25908.0 109.101158 7286.0 111.044067 15896.0 117.069504 26100.0 118.673279 3413.0 119.085358 51491.0 121.06472 45734.0 121.101151 49969.0 123.044357 4858.0 123.080307 44778.0 128.062485 3350.0 129.069229 6415.0 130.077835 6050.0 131.085541 83567.0 133.064865 14026.0 133.101288 44534.0 135.080338 148097.0 135.116776 52925.0 137.059616 4320.0 137.096054 20812.0 141.070145 4294.0 143.085434 21730.0 145.065292 35903.0 145.101089 480089.0 147.080261 23948.0 147.116684 21723.0 149.059982 24353.0 149.08284 6591.0 149.096024 151466.0 149.132202 107570.0 151.075424 5015.0 155.07222 5849.0 155.08551 106785.0 156.093353 7511.0 157.100815 21273.0 158.072571 83386.0 158.108566 6156.0 159.080215 119792.0 159.116898 46466.0 160.088669 4566.0 161.096222 30849.0 161.132492 3323.0 163.074936 5101.0 163.111679 51139.0 163.147705 23188.0 165.090424 5007.0 168.092651 12607.0 171.080231 172476.0 171.116028 6054.0 172.088577 42093.0 173.096024 2308845.0 173.131531 193900.0 174.104034 52221.0 177.090179 18090.0 177.126831 51435.0 183.096466 4668.0 183.116623 79334.0 186.103058 29132.0 186.929352 3454.0 187.111237 19058.0 189.091217 3846.0 189.12738 6153.0 191.107056 24632.0 191.122803 7757.0 191.142792 308202.0 201.127136 426230.0 205.12262 6635.0 211.111389 28206.0 217.122055 5842.0 219.137619 335899.0 229.121796 123850.0 232.108688 3729.0 246.128952 7472.0 247.132538 8762985.0 248.141632 5946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106195 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bergapten CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106195 SCANS=3761 52.33242 3130.0 73.948387 3613.0 74.096733 3971.0 82.281967 3969.0 82.392937 4123.0 91.054291 34855.0 105.070038 16258.0 115.054077 94329.0 117.069359 78310.0 131.04921 30854.0 133.064774 26809.0 143.049698 19666.0 145.064209 50340.0 158.034897 33129.0 161.059479 141750.0 171.05542 15636.0 173.059433 388934.0 174.030853 95285.0 189.053787 63370.0 202.025787 4934508.0 216.03949 6900.0 217.049194 22324120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106196 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bergapten CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106196 SCANS=3762 61.01107 4691.0 66.982513 2613.0 74.076263 2558.0 80.948578 3236.0 91.054337 5229.0 104.079643 2588.0 104.285896 3337.0 115.053917 19225.0 117.069489 15931.0 131.049454 5841.0 133.064178 4273.0 145.064697 11160.0 157.010818 46270.0 161.059631 34361.0 173.059555 89526.0 174.03096 19195.0 189.054138 16682.0 202.025879 1091243.0 216.224167 3591.0 217.049362 5007763.0 217.879715 4003.0 234.988052 10982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106197 PEPMASS=239.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bergapten CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106197 SCANS=3763 59.366089 2157.0 66.435982 2159.0 82.77536 1996.0 86.060921 1897.0 86.93676 2072.0 92.376228 2543.0 105.117599 2099.0 144.337296 2302.0 157.560471 2712.0 215.920197 4132.0 239.031296 62720.0 239.08902 3669.0 239.124802 2927.0 239.16391 2598.0 257.04126 2395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106198 PEPMASS=239.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bergapten CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106198 SCANS=3764 54.29372 2043.0 79.484612 1850.0 80.27742 2204.0 82.391747 2812.0 92.367813 2096.0 93.118362 2330.0 104.280602 1971.0 111.001358 1882.0 118.646553 2548.0 131.411713 2108.0 133.070496 2219.0 215.920074 3340.0 239.031143 56912.0 239.088806 15770.0 239.123672 4335.0 239.163895 4237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106199 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCOc2ccccc2)c1 INCHI=InChI=1S/C17H19NO4/c1-20-15-10-13(11-16(12-15)21-2)17(19)18-8-9-22-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,18,19) INCHIAUX=JIEDBENFDWOMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106199 SCANS=3765 63.32634 2974.0 109.064583 13397.0 109.648071 3265.0 110.280167 2579.0 114.837486 3087.0 118.064636 5498.0 122.036163 49490.0 125.059837 12406.0 125.593079 3205.0 135.054871 3852.0 137.059204 29998.0 155.070236 397045.0 165.054596 4674886.0 178.08551 6089.0 208.096664 1145624.0 209.947647 3864.0 238.097336 12231.0 254.11702 17279.0 256.13266 14586.0 257.921326 3472.0 266.116791 36309.0 284.127441 86614.0 302.138153 1106249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106200 PEPMASS=324.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCOc2ccccc2)c1 INCHI=InChI=1S/C17H19NO4/c1-20-15-10-13(11-16(12-15)21-2)17(19)18-8-9-22-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,18,19) INCHIAUX=JIEDBENFDWOMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106200 SCANS=3766 50.128731 2793.0 62.427341 2429.0 79.601097 2622.0 96.024811 2283.0 127.91156 2264.0 136.241791 2808.0 148.585403 2496.0 324.120239 1987845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106201 PEPMASS=336.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCOc2ccccc2)c1 INCHI=InChI=1S/C17H19NO4/c1-20-15-10-13(11-16(12-15)21-2)17(19)18-8-9-22-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,18,19) INCHIAUX=JIEDBENFDWOMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106201 SCANS=3767 79.53109 2592.0 80.852592 2559.0 82.086258 2249.0 97.141769 2461.0 209.374496 10177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106202 PEPMASS=346.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCOc2ccccc2)c1 INCHI=InChI=1S/C17H19NO4/c1-20-15-10-13(11-16(12-15)21-2)17(19)18-8-9-22-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,18,19) INCHIAUX=JIEDBENFDWOMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106202 SCANS=3768 65.608612 2271.0 82.420647 2282.0 85.117332 2238.0 92.401299 2589.0 93.034477 2424.0 139.789017 2111.0 167.43959 2229.0 185.450531 2336.0 196.599014 2098.0 209.926849 3771.0 211.245636 2161.0 242.078323 2271.0 305.98938 3106.0 325.992096 2263.0 345.991272 2099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106203 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H INCHIAUX=HVQAJTFOCKOKIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106203 SCANS=3769 51.22057 2414.0 53.469589 2716.0 66.744476 2756.0 72.360687 2666.0 77.039909 2938.0 77.796257 2629.0 105.033401 38736.0 113.962936 2608.0 118.656754 2599.0 119.153816 2477.0 121.028351 42424.0 127.189484 2868.0 133.028107 29149.0 136.219543 3800.0 165.069809 14334.0 183.08046 6593.0 221.058853 4447.0 238.059875 5766.0 239.069855 5399530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106204 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H INCHIAUX=HVQAJTFOCKOKIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106204 SCANS=3770 71.339752 2381.0 73.933403 2956.0 79.021744 2947.0 97.240013 2828.0 105.033432 67866.0 118.622757 2871.0 121.028229 67013.0 133.028519 38871.0 136.169876 3236.0 155.08548 4512.0 165.070511 22794.0 183.079865 17036.0 193.063522 5112.0 209.233246 6437.0 221.058838 5907.0 238.062088 3414.0 239.070053 7810164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106205 PEPMASS=342.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-bisbenzyl-4-hydroxyhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C23H19NO2/c25-22-19-13-7-8-14-21(19)24(16-18-11-5-2-6-12-18)23(26)20(22)15-17-9-3-1-4-10-17/h1-14,25H,15-16H2 INCHIAUX=ZIWVYRMHGBBTTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106205 SCANS=3771 50.287762 2434.0 51.235722 3017.0 55.069 3306.0 65.038857 29075.0 71.503181 2563.0 73.941299 2911.0 79.324593 2682.0 91.054367 2332880.0 92.362343 3914.0 93.50927 2626.0 94.798653 2726.0 106.065277 4263.0 174.05484 426506.0 181.101395 3770.0 212.030273 4234.0 234.091034 4869.0 250.088104 22460.0 264.101562 76137.0 322.851715 3098.0 342.148376 3394416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106206 PEPMASS=340.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,3-bisbenzyl-4-hydroxyhydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C23H19NO2/c25-22-19-13-7-8-14-21(19)24(16-18-11-5-2-6-12-18)23(26)20(22)15-17-9-3-1-4-10-17/h1-14,25H,15-16H2 INCHIAUX=ZIWVYRMHGBBTTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106206 SCANS=3772 82.401169 29567.0 129.95488 36117.0 172.041275 41896.0 181.497437 33159.0 186.132996 31996.0 220.07637 55380.0 248.072021 142428.0 249.079514 19375604.0 263.094177 70767.0 281.069183 247513.0 303.211487 48266.0 338.118225 51968.0 338.497437 59339.0 339.124268 249518.0 340.134399 178925776.0 341.785034 59326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106207 PEPMASS=364.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-bisbenzyl-4-hydroxyhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C23H19NO2/c25-22-19-13-7-8-14-21(19)24(16-18-11-5-2-6-12-18)23(26)20(22)15-17-9-3-1-4-10-17/h1-14,25H,15-16H2 INCHIAUX=ZIWVYRMHGBBTTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106207 SCANS=3773 76.007912 2859.0 104.265282 3774.0 127.024673 3361.0 131.075317 3350.0 143.31102 3104.0 268.557648 3727.0 362.341461 14862.0 363.121765 4537.0 364.129974 9450938.0 365.932037 15215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106208 PEPMASS=681.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,3-bisbenzyl-4-hydroxyhydroquinolin-2-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C23H19NO2/c25-22-19-13-7-8-14-21(19)24(16-18-11-5-2-6-12-18)23(26)20(22)15-17-9-3-1-4-10-17/h1-14,25H,15-16H2 INCHIAUX=ZIWVYRMHGBBTTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106208 SCANS=3774 51.672779 2884.0 55.217991 3254.0 62.95129 2737.0 66.745796 3767.0 73.955597 3088.0 74.456467 2961.0 82.490677 2894.0 116.654312 2680.0 118.658508 2993.0 120.262207 2906.0 136.212128 3583.0 222.111679 3582.0 222.135635 3253.0 249.080826 4926.0 340.134216 157501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106209 PEPMASS=324.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-nitrophenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H17N3O3/c1-12-13(14-6-2-4-8-16(14)20-12)10-11-19-18(22)15-7-3-5-9-17(15)21(23)24/h2-9,20H,10-11H2,1H3,(H,19,22) INCHIAUX=WFUIWMZEJQVANU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106209 SCANS=3775 66.876671 3241.0 73.977074 3395.0 85.101807 3089.0 92.636513 2764.0 92.695763 3362.0 117.069557 7105.0 118.690277 2789.0 130.065491 12021.0 132.081131 4138.0 143.072952 73972.0 144.080643 104860.0 145.088455 455423.0 149.034454 7598.0 150.018219 39832.0 157.088516 19263.0 158.096268 7180047.0 174.11496 188033.0 193.06073 92513.0 212.45929 4712.0 307.107117 4298.0 324.133575 2071214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106210 PEPMASS=346.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-nitrophenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H17N3O3/c1-12-13(14-6-2-4-8-16(14)20-12)10-11-19-18(22)15-7-3-5-9-17(15)21(23)24/h2-9,20H,10-11H2,1H3,(H,19,22) INCHIAUX=WFUIWMZEJQVANU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106210 SCANS=3776 118.064789 4219.0 121.102211 2538.0 150.79454 2390.0 151.062408 10561.0 152.070038 6004.0 163.086288 6156.0 184.316422 2731.0 215.396179 3104.0 238.533569 3715.0 249.299927 2705.0 313.14035 23457.0 344.448792 4973.0 346.11554 4028253.0 347.790741 4019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106211 PEPMASS=322.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-nitrophenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H17N3O3/c1-12-13(14-6-2-4-8-16(14)20-12)10-11-19-18(22)15-7-3-5-9-17(15)21(23)24/h2-9,20H,10-11H2,1H3,(H,19,22) INCHIAUX=WFUIWMZEJQVANU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106211 SCANS=3777 92.40477 3463.0 93.034187 4264.0 95.013542 5946.0 104.319099 3102.0 108.021423 22350.0 122.024544 77353.0 133.040787 3968.0 136.252823 2620.0 158.060959 9680.0 165.029938 36366.0 166.014191 10648.0 199.087402 375976.0 210.279633 5194.0 259.655945 2686.0 322.119598 1152485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106212 PEPMASS=368.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-nitrophenyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H17N3O3/c1-12-13(14-6-2-4-8-16(14)20-12)10-11-19-18(22)15-7-3-5-9-17(15)21(23)24/h2-9,20H,10-11H2,1H3,(H,19,22) INCHIAUX=WFUIWMZEJQVANU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106212 SCANS=3778 53.779072 2025.0 56.440189 2097.0 60.01112 2099.0 82.427307 4297.0 116.928253 18322.0 122.024933 3542.0 199.08754 35039.0 209.408066 2453.0 209.428894 12144.0 220.708496 2497.0 231.929504 3600.0 250.196686 2839.0 322.11969 531940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106213 PEPMASS=347.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl][4-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H17F3N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22/h2-9,24H,10-11H2,1H3,(H,23,25) INCHIAUX=FERATMTZOGQDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106213 SCANS=3779 73.962631 3486.0 80.947983 12880.0 104.300011 3777.0 114.216782 3331.0 115.054428 3482.0 117.070053 5225.0 130.065353 4144.0 131.085266 3693.0 132.079941 5078.0 143.072739 84674.0 154.708145 2723.0 156.080856 4496.0 157.088211 14072.0 157.582016 3907.0 158.096176 6141065.0 158.613297 3476.0 173.020569 46279.0 174.024139 4197.0 186.061722 3394.0 216.062775 133258.0 259.397034 3064.0 312.099609 4867.0 321.53302 3346.0 330.109558 37053.0 347.135529 1515699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106214 PEPMASS=345.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl][4-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H17F3N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22/h2-9,24H,10-11H2,1H3,(H,23,25) INCHIAUX=FERATMTZOGQDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106214 SCANS=3780 50.470261 2874.0 55.380421 3420.0 83.239288 2483.0 92.400002 4078.0 104.31292 4683.0 106.744583 3061.0 130.065918 11144.0 136.248825 3766.0 145.026718 61755.0 175.393097 3027.0 188.032761 1815578.0 189.016876 3893.0 278.985565 4637.0 280.982117 46837.0 304.982666 6227.0 324.986542 6065.0 345.121857 4403401.0 361.279144 4036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106215 PEPMASS=391.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl][4-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H17F3N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22/h2-9,24H,10-11H2,1H3,(H,23,25) INCHIAUX=FERATMTZOGQDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106215 SCANS=3781 60.850929 2342.0 63.522659 2386.0 92.400482 2601.0 113.194794 2161.0 128.571533 2320.0 168.988846 5268.0 188.032608 200523.0 192.990631 2218.0 202.052048 2523.0 211.028198 2741.0 254.98642 6015.0 256.460205 3000.0 266.985809 3952.0 286.990845 5245.0 304.982971 27846.0 345.121552 771326.0 370.974213 36759.0 390.97998 70846.0 391.087463 3176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106216 PEPMASS=369.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl][4-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H17F3N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22/h2-9,24H,10-11H2,1H3,(H,23,25) INCHIAUX=FERATMTZOGQDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106216 SCANS=3782 50.385719 2622.0 51.115768 2543.0 57.7113 2646.0 59.168701 2687.0 62.16922 2475.0 63.744999 2368.0 81.960739 2973.0 82.41053 4084.0 88.479553 2730.0 90.386436 2881.0 118.672348 2901.0 190.102264 52119.0 245.889313 3029.0 367.289429 2834.0 368.60733 6653.0 369.117554 3847375.0 370.958557 4465.0 378.682007 2689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106217 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)CC(c1ccccc1)O2 INCHI=InChI=1S/C16H14O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3 INCHIAUX=YLLFUILNISGLHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106217 SCANS=3783 65.039207 5900.0 67.054764 4345.0 74.883652 4279.0 82.383347 4275.0 91.054123 31770.0 95.049728 5321.0 103.054024 27015.0 105.033363 49674.0 105.07019 15182.0 108.020828 20557.0 115.054352 5609.0 121.028389 5599.0 123.044327 13930.0 131.049042 107050.0 136.015305 35583.0 137.022995 7540.0 149.060074 4892.0 151.038925 11674819.0 154.026062 18286.0 158.75174 3903.0 168.087234 4224.0 174.26828 4142.0 177.054428 22137.0 195.08046 14375.0 209.096039 7290.0 211.76181 4652.0 213.090439 18522.0 216.908585 3893.0 219.078323 3865.0 237.045746 4038.0 237.090698 70805.0 237.184509 4240.0 239.070908 7519.0 254.090912 5510.0 255.101242 11010354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106218 PEPMASS=277.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)CC(c1ccccc1)O2 INCHI=InChI=1S/C16H14O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3 INCHIAUX=YLLFUILNISGLHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106218 SCANS=3784 58.99564 2600.0 84.959923 2278.0 88.48246 2361.0 92.358353 2836.0 136.181519 2858.0 212.946381 12519.0 230.95607 14694.0 246.855942 2766.0 277.083313 2130443.0 277.177002 97363.0 295.093781 27297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106219 PEPMASS=216.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-oxohydropyrimidin-4-yl)benzamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccnc(O)[nH]1)c1ccccc1 INCHI=InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16) INCHIAUX=XBDUZBHKKUFFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106219 SCANS=3785 50.015751 6868.0 51.023548 12502.0 53.03915 5388.0 63.838249 3067.0 77.038399 41138.0 81.033653 16007.0 92.381866 4270.0 95.049438 32423.0 104.049728 43138.0 104.291313 3641.0 104.755753 6422.0 105.033447 13762461.0 105.312607 7174.0 105.320358 3885.0 113.034378 195562.0 123.043983 16919.0 125.05764 3673.0 129.936569 3550.0 133.927856 14808.0 150.091522 4250.0 151.93895 25010.0 178.123276 3734.0 216.076447 2213669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106220 PEPMASS=214.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-oxohydropyrimidin-4-yl)benzamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccnc(O)[nH]1)c1ccccc1 INCHI=InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16) INCHIAUX=XBDUZBHKKUFFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106220 SCANS=3786 60.179932 2918.0 63.351028 2396.0 67.029907 79428.0 68.640556 2602.0 70.267326 2377.0 73.962372 2719.0 82.406258 3123.0 82.412323 2360.0 92.38974 3934.0 103.920219 3432.0 119.924133 3865.0 120.04557 113231.0 136.015503 3932.0 144.046539 3342.0 145.040817 129298.0 145.378082 2578.0 155.867996 12166.0 171.056503 806842.0 181.352814 2586.0 181.897079 4444.0 186.039627 4933.0 214.062347 3317352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106221 PEPMASS=238.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-oxohydropyrimidin-4-yl)benzamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccnc(O)[nH]1)c1ccccc1 INCHI=InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16) INCHIAUX=XBDUZBHKKUFFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106221 SCANS=3787 58.362431 2469.0 59.530891 2442.0 65.939369 2332.0 73.955849 2623.0 85.659447 2310.0 91.027473 2391.0 94.142563 2537.0 105.168983 2362.0 141.293655 2611.0 199.851746 2543.0 213.418091 2834.0 238.058289 2599044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106222 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(C)cc3)c2c1 INCHI=InChI=1S/C20H22N2O2/c1-13-4-6-15(7-5-13)20(23)21-11-10-17-14(2)22-19-9-8-16(24-3)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OFQGMJSMIPGNIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106222 SCANS=3788 65.039001 24951.0 66.737984 3519.0 67.054558 7013.0 73.948593 4248.0 77.039467 4177.0 91.054024 66704.0 91.059013 3561.0 97.290367 3691.0 109.064407 6910.0 118.648903 3828.0 119.049049 3197004.0 120.052261 7010.0 129.069489 4434.0 136.075958 40810.0 143.072952 5056.0 144.081024 5361.0 144.674408 4183.0 145.088303 9053.0 147.080612 17103.0 156.080826 22630.0 157.088577 77057.0 158.05986 6782.0 158.096359 31630.0 160.075729 5009.0 162.091049 406775.0 173.083282 418525.0 174.090622 4826.0 176.107178 16505.0 186.09137 6788.0 187.099106 17459.0 187.440613 5716.0 188.106659 15979393.0 188.776993 5041.0 193.082321 4978.0 203.116379 4217.0 214.085449 16120.0 264.13797 8208.0 265.437408 4219.0 278.153351 5372.0 279.703125 5431.0 288.137726 111163.0 305.165161 66871.0 306.147949 677829.0 312.873962 4285.0 323.17453 3432152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106223 PEPMASS=345.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(C)cc3)c2c1 INCHI=InChI=1S/C20H22N2O2/c1-13-4-6-15(7-5-13)20(23)21-11-10-17-14(2)22-19-9-8-16(24-3)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OFQGMJSMIPGNIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106223 SCANS=3789 51.35479 2803.0 65.137077 2740.0 91.916107 2813.0 117.669693 2686.0 150.716858 2965.0 167.43454 2808.0 325.451416 3549.0 330.131836 31352.0 343.463043 4940.0 343.506836 5454.0 345.156616 6975949.0 346.817627 6864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106224 PEPMASS=321.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(C)cc3)c2c1 INCHI=InChI=1S/C20H22N2O2/c1-13-4-6-15(7-5-13)20(23)21-11-10-17-14(2)22-19-9-8-16(24-3)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OFQGMJSMIPGNIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106224 SCANS=3790 92.380127 3158.0 104.287399 3057.0 116.928719 11338.0 134.061157 278833.0 155.731949 2356.0 158.061157 59797.0 160.041183 4808.0 160.077316 18871.0 168.360535 2382.0 173.048492 11868.0 174.056229 113462.0 174.956573 5855.0 186.056198 36912.0 189.202515 2480.0 254.986984 41057.0 306.137665 123366.0 320.977386 68151.0 321.123871 376554.0 321.16153 879713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106225 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(C)cc3)c2c1 INCHI=InChI=1S/C20H22N2O2/c1-13-4-6-15(7-5-13)20(23)21-11-10-17-14(2)22-19-9-8-16(24-3)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OFQGMJSMIPGNIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106225 SCANS=3791 70.689362 2378.0 73.955231 2283.0 129.62735 2052.0 134.060944 4267.0 282.980865 2943.0 321.160553 58455.0 346.990723 3444.0 366.980682 60573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106226 PEPMASS=332.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bucharaine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1cc(O)nc2ccccc12)CCC(O)C(C)(C)O INCHI=InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ INCHIAUX=PBWIOAMUZKICDN-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106226 SCANS=3792 52.2076 3182.0 59.049789 19833.0 67.054871 4283.0 69.070412 19356.0 71.049538 145988.0 71.053711 7067.0 73.065063 36672.0 73.938507 3945.0 79.054718 17928.0 81.07019 152673.0 81.075439 6630.0 82.383408 4913.0 89.038979 5198.0 93.069992 115207.0 95.085747 27175.0 97.065163 8422.0 107.08564 92775.0 108.50396 3882.0 109.101318 17913.0 120.04425 16243.0 125.132782 4413.0 135.116821 292005.0 136.187012 4303.0 153.127457 1213322.0 161.048248 8083.0 161.5233 22138.0 162.054977 17721870.0 162.589569 24058.0 174.054337 7298.0 184.623856 4292.0 207.11412 6873.0 314.173859 47568.0 332.184723 222950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106227 PEPMASS=354.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bucharaine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1cc(O)nc2ccccc12)CCC(O)C(C)(C)O INCHI=InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ INCHIAUX=PBWIOAMUZKICDN-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106227 SCANS=3793 50.457329 3162.0 55.664921 3204.0 73.938438 4990.0 81.070396 6739.0 84.937401 3427.0 88.220741 3165.0 93.070053 5148.0 115.58123 3276.0 135.117142 6182.0 136.184952 4003.0 139.274872 3437.0 151.911011 3689.0 157.933746 3023.0 184.036911 1617047.0 193.119949 152721.0 202.047775 13690.0 225.063904 6597.0 352.456177 17141.0 354.167236 10418959.0 355.890717 14624.0 355.939148 6342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106228 PEPMASS=330.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bucharaine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1cc(O)nc2ccccc12)CCC(O)C(C)(C)O INCHI=InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ INCHIAUX=PBWIOAMUZKICDN-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106228 SCANS=3794 72.737198 3165.0 105.195084 2620.0 118.477386 2897.0 118.650497 3082.0 120.616661 2907.0 131.037949 21976.0 154.073792 2543.0 159.032578 56659.0 160.040512 2466968.0 186.05658 12771.0 198.056229 70685.0 205.038422 18242.0 208.414047 14872.0 212.072754 24323.0 213.080261 54420.0 214.08783 11035.0 242.119812 6330.0 256.099548 3289.0 312.160339 4052.0 328.536591 2565.0 330.171448 1755186.0 330.920807 3895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106229 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106229 SCANS=3795 59.013309 5672.0 76.197403 2334.0 78.373917 2663.0 87.09639 2585.0 91.018837 121968.0 104.278038 2994.0 108.694183 2422.0 119.050209 1042341.0 124.983452 4484.0 135.008804 782002.0 145.029266 5982.0 148.01651 5881.0 149.023727 13322.0 153.019333 450635.0 154.608902 2769.0 158.951767 20700.0 180.006699 12412.0 181.009827 11313.0 186.928726 3658.0 187.134277 31556.0 211.076096 4778.0 213.054474 4935.0 234.931671 3882.0 237.15184 3992.0 254.906921 20370.0 254.939468 21488.0 255.066483 1848935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106230 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106230 SCANS=3796 53.94445 2098.0 57.324219 2155.0 58.22879 2779.0 58.46014 2407.0 60.53635 2271.0 63.218521 2566.0 64.718742 2690.0 91.018738 116681.0 92.995354 3236.0 95.729424 2498.0 104.284027 2995.0 106.58493 2891.0 119.050194 1053884.0 126.340157 2351.0 130.443832 2646.0 135.008789 799791.0 145.029953 3267.0 149.024277 12684.0 153.019318 450466.0 176.227417 2503.0 177.902191 2572.0 200.452271 2863.0 213.055481 5972.0 254.986847 51659.0 255.066452 2076276.0 265.035614 2921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106231 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106231 SCANS=3797 55.018181 5997.0 68.997437 35565.0 81.033943 28126.0 83.391747 4412.0 91.054153 29303.0 95.012383 4774.0 95.049301 24258.0 96.020691 4665.0 107.049103 54308.0 109.028847 10057.0 111.044006 59680.0 117.033386 189444.0 119.049133 289912.0 119.058983 9491.0 120.916107 4858.0 121.028618 20264.0 121.064751 21636.0 123.043983 186656.0 135.044083 55790.0 137.023361 5869787.0 141.070236 4599.0 147.044037 3145200.0 148.052444 4417.0 150.951355 5038.0 153.069244 9003.0 155.033615 133950.0 155.086487 5413.0 159.080856 9884.0 163.03894 257090.0 165.07077 39666.0 169.064224 20697.0 171.080505 63405.0 173.059662 17637.0 177.070084 8886.0 178.946609 9757.0 183.080505 74234.0 187.074738 83788.0 193.063278 5334.0 195.079987 6285.0 196.955795 8770.0 197.059967 67377.0 211.075333 558876.0 214.062042 5907.0 215.070801 52021.0 221.061676 6109.0 229.085663 49841.0 239.070023 738360.0 242.05722 278322.0 256.073547 7740.0 257.080597 17951560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106232 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106232 SCANS=3798 53.815868 2558.0 58.435299 2818.0 68.997437 11181.0 81.033791 3057.0 91.054359 3958.0 95.049217 3779.0 104.21064 3270.0 107.048866 13898.0 111.043953 22046.0 117.033333 39820.0 119.049026 69846.0 123.043968 46094.0 135.04393 6099.0 137.02327 1511398.0 140.067352 2902.0 147.043884 784519.0 155.033371 33659.0 159.081009 3459.0 163.038879 64200.0 165.070572 11097.0 171.080933 15231.0 173.060089 4932.0 181.064438 2910.0 183.08046 19589.0 185.37059 3486.0 187.074356 13323.0 197.059647 17600.0 211.075089 135068.0 215.069916 12818.0 229.085953 14651.0 239.069824 182703.0 242.057083 67692.0 257.080383 4752707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106233 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106233 SCANS=3799 73.769432 2631.0 78.297073 2353.0 82.403091 2565.0 88.817757 2636.0 91.018784 158104.0 93.401039 2583.0 108.879333 2800.0 119.050171 1311434.0 124.983063 3284.0 130.42453 2582.0 135.008789 862303.0 145.029602 13685.0 149.023911 17411.0 153.019348 713785.0 158.951096 11878.0 180.007538 4773.0 181.010117 5744.0 186.928436 10295.0 187.13443 4815.0 209.818375 5059.0 213.056976 11724.0 216.960281 2856.0 242.136505 2764.0 254.907288 19652.0 255.066376 2311144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106234 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106234 SCANS=3800 51.26244 2794.0 52.07029 2654.0 52.279991 2601.0 61.01107 2907.0 65.039658 2911.0 65.075104 2283.0 79.021637 22236.0 79.026131 2933.0 84.959846 3222.0 92.360046 3233.0 103.766289 2501.0 111.04435 4219.0 117.033279 18138.0 118.802002 2290.0 119.049309 27065.0 123.044098 15772.0 134.955978 3710.0 135.043808 4060.0 137.023346 573456.0 147.044022 308148.0 150.951218 4048.0 151.876892 2482.0 155.034012 5691.0 163.038879 25641.0 165.070984 3085.0 171.080383 6147.0 178.945312 33711.0 183.080017 10991.0 187.074753 3531.0 188.343842 2984.0 196.956619 28605.0 197.060104 2863.0 211.075333 60443.0 212.139877 2708.0 225.032242 13272.0 229.085251 2667.0 234.036804 27436.0 239.069962 68765.0 242.056702 32057.0 257.080505 2040903.0 258.153625 3014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106235 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106235 SCANS=3801 59.66362 2218.0 79.021431 4219.0 118.645866 2915.0 163.334976 2408.0 181.084122 2714.0 190.540802 2275.0 192.912109 2209.0 204.037033 3259.0 215.92009 4965.0 238.065842 2662.0 239.070145 1810482.0 462.890717 2337.0 469.720398 2846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106236 PEPMASS=349.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-oxo-2-phenylchromen-6-yl thiophene-2-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C20H12O4S/c21-16-12-18(13-5-2-1-3-6-13)24-17-9-8-14(11-15(16)17)23-20(22)19-7-4-10-25-19/h1-12H INCHIAUX=MRDQSOZRIXPBPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106236 SCANS=3802 76.098907 3771.0 87.954376 4334.0 92.366463 4394.0 95.012878 69682.0 98.474533 3959.0 98.989487 5024.0 110.688248 4755.0 110.989899 5705286.0 111.292763 4756.0 118.637703 4503.0 221.05957 19866.0 237.054871 5799.0 238.063507 21723.0 239.06987 705996.0 258.668701 3981.0 265.049072 55257.0 347.374329 17546.0 348.043518 8564.0 349.052368 12572784.0 350.742279 16060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106237 PEPMASS=371.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-oxo-2-phenylchromen-6-yl thiophene-2-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C20H12O4S/c21-16-12-18(13-5-2-1-3-6-13)24-17-9-8-14(11-15(16)17)23-20(22)19-7-4-10-25-19/h1-12H INCHIAUX=MRDQSOZRIXPBPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106237 SCANS=3803 63.01429 2535.0 76.416656 2741.0 117.907516 3291.0 121.797119 2898.0 143.150986 2985.0 164.169678 3102.0 167.692368 2386.0 241.929794 3050.0 257.249695 2644.0 349.464203 2747.0 369.178894 3253.0 371.034485 3665542.0 389.045166 21151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106238 PEPMASS=371.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-oxo-2-phenylchromen-6-yl thiophene-2-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C20H12O4S/c21-16-12-18(13-5-2-1-3-6-13)24-17-9-8-14(11-15(16)17)23-20(22)19-7-4-10-25-19/h1-12H INCHIAUX=MRDQSOZRIXPBPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106238 SCANS=3804 60.320629 2219.0 65.178993 2502.0 73.948639 2657.0 82.023163 2377.0 82.395569 2658.0 92.369186 2875.0 104.278282 3643.0 118.649261 2283.0 129.656219 2408.0 136.209229 2601.0 211.050125 2304.0 235.058884 2290.0 268.26358 2480.0 302.007751 2531.0 371.034668 1522540.0 389.044556 3526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106239 PEPMASS=349.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-oxo-2-phenylchromen-6-yl thiophene-2-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C20H12O4S/c21-16-12-18(13-5-2-1-3-6-13)24-17-9-8-14(11-15(16)17)23-20(22)19-7-4-10-25-19/h1-12H INCHIAUX=MRDQSOZRIXPBPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106239 SCANS=3805 82.389557 3250.0 99.660492 2772.0 110.990067 755787.0 118.64048 2757.0 237.523895 2530.0 239.070053 60916.0 265.048706 13426.0 349.052795 2579089.0 349.184875 55093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106240 PEPMASS=459.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1-phenyl-7-(2-thienyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccccc1)NC(c1cccs1)=NC2(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C18H10F6N4O2S/c19-17(20,21)16(18(22,23)24)11-13(25-12(27-16)10-7-4-8-31-10)28(15(30)26-14(11)29)9-5-2-1-3-6-9/h1-8H,(H,25,27)(H,26,29,30) INCHIAUX=REGWGIFRNOKPGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106240 SCANS=3806 50.694691 2841.0 52.197151 3010.0 56.979881 29360.0 60.793499 3208.0 68.995369 397030.0 69.766739 2704.0 73.967667 3501.0 82.416237 3543.0 92.393059 3932.0 104.305199 4278.0 112.985336 23311.0 174.95607 4232.0 185.188507 3139.0 210.275696 4053.0 220.23616 2819.0 222.924667 3255.0 222.952713 3267.0 238.90477 3033.0 250.043167 3205.0 269.994415 35275.0 296.992493 187528.0 320.047058 99498.0 322.032288 4319.0 322.888336 3827.0 331.045227 56605.0 339.996918 4827.0 345.041504 49172.0 346.02652 20929.0 354.981384 5776.0 370.035156 5630.0 374.983826 4140.0 378.983368 3268.0 389.032654 616644.0 396.022156 13245.0 416.029846 404257.0 433.022247 12271.0 459.03595 3362724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106241 PEPMASS=461.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1-phenyl-7-(2-thienyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccccc1)NC(c1cccs1)=NC2(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C18H10F6N4O2S/c19-17(20,21)16(18(22,23)24)11-13(25-12(27-16)10-7-4-8-31-10)28(15(30)26-14(11)29)9-5-2-1-3-6-9/h1-8H,(H,25,27)(H,26,29,30) INCHIAUX=REGWGIFRNOKPGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106241 SCANS=3807 53.039219 3497.0 55.16452 3872.0 73.462723 3551.0 82.408028 3264.0 92.0494 7251.0 110.00592 27664.0 111.95887 3385.0 120.044327 178175.0 123.532143 3454.0 145.039856 40738.0 213.008118 143672.0 222.036057 48629.0 250.474442 3529.0 252.033981 6371.0 266.039276 17032.0 269.03241 7249.0 280.055145 4831.0 284.048065 4802.0 289.039093 308742.0 309.043762 35686.0 328.035431 46379.0 329.04248 1799067.0 332.044769 123864.0 335.024445 80551.0 344.051971 7352.0 348.039764 40961.0 349.048767 23162.0 372.049652 48745.0 378.032593 7634.0 391.044739 22085.0 398.039124 6878.0 404.038177 5751.0 418.043762 637109.0 441.046295 5984.0 461.049835 6086358.0 463.613007 5972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106242 PEPMASS=483.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1-phenyl-7-(2-thienyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccccc1)NC(c1cccs1)=NC2(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C18H10F6N4O2S/c19-17(20,21)16(18(22,23)24)11-13(25-12(27-16)10-7-4-8-31-10)28(15(30)26-14(11)29)9-5-2-1-3-6-9/h1-8H,(H,25,27)(H,26,29,30) INCHIAUX=REGWGIFRNOKPGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106242 SCANS=3808 54.530972 2520.0 65.979446 3085.0 85.573174 2696.0 104.291344 4223.0 157.978424 3076.0 189.419662 3158.0 194.15831 2387.0 225.172272 3543.0 370.405243 3205.0 382.5383 3169.0 483.031769 1621638.0 501.041138 31162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106243 PEPMASS=315.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,6-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(F)cccc1F INCHI=InChI=1S/C18H16F2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=UCHOEDRDLQLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106243 SCANS=3809 59.46159 4207.0 65.982903 3368.0 69.173866 3877.0 79.46653 3783.0 83.224792 3678.0 112.168694 3980.0 115.055412 5677.0 117.057266 4659.0 117.069847 22950.0 130.065689 23700.0 131.085892 12857.0 132.079834 13851.0 139.059677 4810.0 141.014832 77714.0 141.06839 10953.0 143.072968 242970.0 157.087723 34834.0 157.58522 21455.0 158.096405 21490182.0 158.610245 23327.0 184.056595 272764.0 286.104553 15169.0 298.104401 42115.0 315.129761 3221116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106244 PEPMASS=337.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,6-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(F)cccc1F INCHI=InChI=1S/C18H16F2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=UCHOEDRDLQLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106244 SCANS=3810 59.135731 3748.0 68.126343 3116.0 82.395958 3196.0 89.967888 3206.0 92.374352 3762.0 118.650673 3241.0 157.964233 3818.0 172.398392 3470.0 172.65686 3294.0 194.515533 3475.0 293.022003 3230.0 335.516937 6032.0 337.111755 9246331.0 338.716949 5564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106245 PEPMASS=313.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,6-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(F)cccc1F INCHI=InChI=1S/C18H16F2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=UCHOEDRDLQLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106245 SCANS=3811 50.351799 2017.0 50.652771 2273.0 54.686069 2699.0 54.909698 2817.0 61.987629 2841.0 64.382294 2153.0 73.956993 3569.0 92.995796 9999.0 93.014587 4262.0 94.340752 2052.0 104.292183 2443.0 108.29982 2391.0 113.020866 99400.0 133.371262 2705.0 137.677826 2394.0 145.808899 2263.0 157.981232 3029.0 174.955414 3788.0 176.960358 2267.0 199.087784 39272.0 222.851303 2483.0 224.438965 2255.0 242.985535 29238.0 244.984589 4119.0 264.99411 2533.0 268.982941 4919.0 272.978149 3767.0 292.98291 200525.0 293.109406 3532.0 299.158325 2382.0 312.989685 98380.0 313.115417 96172.0 313.15799 4242.0 313.20282 28703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106246 PEPMASS=430.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H19N5O2S/c1-14-8-10-17(11-9-14)28-20-19(21(29)25-13-24-20)27-23(28)31-12-18-15(2)30-22(26-18)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=VDEOAKXYARPZEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106246 SCANS=3812 58.661659 3274.0 58.949509 3028.0 63.133171 3003.0 69.033943 47539.0 104.049431 495678.0 105.033417 6442.0 150.124695 3270.0 157.966599 3694.0 167.001495 5990.0 172.075577 5137624.0 213.102097 15122.0 221.815002 3559.0 222.142853 3185.0 259.064514 751040.0 271.606201 4052.0 276.378235 3809.0 304.451447 3218.0 426.537628 3430.0 430.132629 3349220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106247 PEPMASS=452.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H19N5O2S/c1-14-8-10-17(11-9-14)28-20-19(21(29)25-13-24-20)27-23(28)31-12-18-15(2)30-22(26-18)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=VDEOAKXYARPZEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106247 SCANS=3813 71.223518 2455.0 73.730026 2772.0 76.850121 2567.0 82.402863 3183.0 82.577606 2803.0 92.386383 2776.0 104.049599 39840.0 104.29084 2801.0 104.299942 2743.0 162.683151 2970.0 172.075607 248082.0 220.650162 3256.0 230.949631 2889.0 237.238342 3242.0 279.03064 128004.0 280.038727 149962.0 281.046478 259800.0 383.999756 3148.0 452.114807 3214404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106248 PEPMASS=428.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H19N5O2S/c1-14-8-10-17(11-9-14)28-20-19(21(29)25-13-24-20)27-23(28)31-12-18-15(2)30-22(26-18)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=VDEOAKXYARPZEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106248 SCANS=3814 82.143356 3088.0 92.389252 2578.0 93.316063 2376.0 104.300072 3381.0 132.745789 2624.0 136.385559 2693.0 155.06131 26644.0 197.060104 16280.0 209.310562 9534.0 225.078033 89347.0 255.034286 41839.0 256.042572 1113953.0 257.050293 188701.0 291.883606 17319.0 343.982849 24072.0 359.873199 5798.0 363.9888 2901.0 428.11853 617879.0 452.72934 3426.0 660.834778 2701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106249 PEPMASS=408.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzothiazol-2-yl-7-hydroxy-8-[(4-methylpiperazinyl)methyl]chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1 INCHI=InChI=1S/C22H21N3O3S/c1-24-8-10-25(11-9-24)13-16-18(26)7-6-14-12-15(22(27)28-20(14)16)21-23-17-4-2-3-5-19(17)29-21/h2-7,12,26H,8-11,13H2,1H3 INCHIAUX=ZEXHOJSTSDCKLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106249 SCANS=3815 56.04998 6636.0 58.065609 277586.0 68.003326 3780.0 70.065483 19379.0 80.23571 3798.0 99.091766 147383.0 101.10733 8301962.0 128.412521 4200.0 224.052185 4064.0 226.031784 72716.0 236.051575 6971.0 252.046234 4901.0 263.039978 20310.0 264.047852 27742.0 280.042755 148421.0 308.037048 5791626.0 310.0495 5129.0 315.993011 4453.0 406.018158 4325.0 408.137146 5582984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106250 PEPMASS=204.572 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzothiazol-2-yl-7-hydroxy-8-[(4-methylpiperazinyl)methyl]chromen-2-one CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1 INCHI=InChI=1S/C22H21N3O3S/c1-24-8-10-25(11-9-24)13-16-18(26)7-6-14-12-15(22(27)28-20(14)16)21-23-17-4-2-3-5-19(17)29-21/h2-7,12,26H,8-11,13H2,1H3 INCHIAUX=ZEXHOJSTSDCKLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106250 SCANS=3816 50.179211 2859.0 58.065632 281560.0 70.065552 5328.0 77.697701 2928.0 84.080978 3946.0 84.960007 15988.0 90.234444 3353.0 92.373596 3533.0 99.091797 103801.0 100.84507 4762.0 101.107368 6658655.0 101.37149 4053.0 102.104057 23475.0 102.11068 166547.0 102.97052 3018.0 129.983124 4286.0 162.973404 4344.0 180.983505 13929.0 208.498001 7072.0 208.519669 7259.0 212.052612 6143.0 223.045242 3971.0 224.052231 5814.0 226.031799 410085.0 227.034958 25307.0 236.05188 55296.0 237.052002 3142.0 252.046707 17414.0 254.026886 22819.0 263.040009 82286.0 264.04718 78472.0 280.042664 126247.0 281.044098 4545.0 306.645386 3761.0 307.026031 3725.0 308.03717 5916072.0 309.040192 599887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106251 PEPMASS=406.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-benzothiazol-2-yl-7-hydroxy-8-[(4-methylpiperazinyl)methyl]chromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1 INCHI=InChI=1S/C22H21N3O3S/c1-24-8-10-25(11-9-24)13-16-18(26)7-6-14-12-15(22(27)28-20(14)16)21-23-17-4-2-3-5-19(17)29-21/h2-7,12,26H,8-11,13H2,1H3 INCHIAUX=ZEXHOJSTSDCKLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106251 SCANS=3817 73.959007 3719.0 83.493179 3234.0 85.059914 3168.0 92.807358 3247.0 95.92057 2909.0 99.055771 4068.0 118.661308 3201.0 118.948708 3265.0 141.61412 3607.0 178.412918 3114.0 185.417511 3577.0 189.648788 3228.0 205.36264 2979.0 216.949905 2914.0 254.028122 5037.0 264.048553 6071.0 278.027313 23791.0 279.034149 5660.0 294.023743 4170.0 306.021515 29907.0 307.030609 478194.0 308.039215 31287.0 311.024658 17669.0 339.020538 604778.0 406.123566 4396408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106252 PEPMASS=664.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-{[(6-azabicyclo[4.4.0]dec-2-yl)methyl]oxycarbonyl}-1,2,6,6,10,17,20-heptame thyl-12-oxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OCC5CCCN6CCCCC56)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C42H65NO5/c1-27(44)48-34-15-16-40(6)33(37(34,2)3)14-17-42(8)35(40)32(45)24-29-30-25-39(5,19-18-38(30,4)20-21-41(29,42)7)36(46)47-26-28-12-11-23-43-22-10-9-13-31(28)43/h24,28,30-31,33-35H,9-23,25-26H2,1-8H3 INCHIAUX=AJVXYSXLPADTCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106252 SCANS=3818 58.06583 5369.0 66.740547 6075.0 67.242882 6253.0 81.070213 88296.0 90.775307 5362.0 93.069649 10535.0 95.085548 72571.0 97.064461 5574.0 98.096603 40700.0 105.069687 21122.0 106.236137 5856.0 107.085167 27947.0 109.101059 35171.0 116.819603 5614.0 118.650467 5155.0 119.085426 37131.0 121.0634 5219.0 121.101028 29537.0 123.117111 8771.0 124.112289 24091.0 129.85231 4844.0 133.100967 41724.0 135.080902 10316.0 135.116699 48201.0 147.116516 40078.0 149.132187 20248.0 150.08107 5236.0 150.127411 12188.0 152.143311 1449030.0 153.451797 4980.0 157.102081 7659.0 159.116898 10853.0 161.095947 11768.0 161.132507 25219.0 163.148666 7652.0 168.138046 21097.0 170.153839 242970.0 171.117493 7787.0 173.094864 5932.0 173.132477 44423.0 175.112015 25376.0 175.147964 85842.0 177.163528 8833.0 187.148819 17572.0 189.128479 12616.0 189.144913 10298.0 189.163727 267541.0 191.179672 11384.0 199.148102 50792.0 201.128632 6848.0 201.164062 8198.0 211.620956 5437.0 213.520813 5100.0 215.14241 7428.0 217.159058 81649.0 235.168823 35200.0 271.204742 34681.0 325.246185 6093.0 407.326172 12089.0 411.291077 9652.0 467.348694 8215.0 574.427124 24015.0 590.455688 12761.0 604.472168 215249.0 634.448242 27889.0 649.466125 37016.0 662.483887 49223.0 664.493347 35020552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106253 PEPMASS=686.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-{[(6-azabicyclo[4.4.0]dec-2-yl)methyl]oxycarbonyl}-1,2,6,6,10,17,20-heptame thyl-12-oxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OCC5CCCN6CCCCC56)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C42H65NO5/c1-27(44)48-34-15-16-40(6)33(37(34,2)3)14-17-42(8)35(40)32(45)24-29-30-25-39(5,19-18-38(30,4)20-21-41(29,42)7)36(46)47-26-28-12-11-23-43-22-10-9-13-31(28)43/h24,28,30-31,33-35H,9-23,25-26H2,1-8H3 INCHIAUX=AJVXYSXLPADTCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106253 SCANS=3819 60.473759 3052.0 120.875237 2713.0 143.583176 3341.0 151.296768 2749.0 152.143433 76697.0 315.40448 3204.0 328.777527 3565.0 577.204895 3122.0 604.471252 28761.0 626.454102 88467.0 686.475342 1837810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106254 PEPMASS=297.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-3-hydroxy-7-methylchromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3cc(C)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C18H16O4/c1-3-21-13-7-5-12(6-8-13)18-17(20)16(19)14-9-4-11(2)10-15(14)22-18/h4-10,20H,3H2,1-2H3 INCHIAUX=AXYJXSKPTBZVAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106254 SCANS=3820 52.385948 3106.0 62.014931 2906.0 82.400063 4098.0 92.380417 3665.0 109.101044 12481.0 109.578842 2844.0 119.049011 42885.0 121.028587 29679.0 135.04422 32379.0 135.080276 6643.0 137.096542 2781.0 143.97406 3214.0 145.70575 3256.0 147.043701 34632.0 149.059357 7109.0 149.132263 4361.0 165.054352 5427.0 195.079361 6084.0 213.091049 15719.0 215.491501 3575.0 223.075485 15601.0 232.926987 14841.0 240.078964 27345.0 241.085144 37080.0 251.071518 10756.0 268.072662 103772.0 268.105713 4429.0 269.080261 1648660.0 279.231506 35269.0 282.086304 5678.0 286.283173 3502.0 295.79248 14060.0 297.111481 9031782.0 298.438965 14700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106255 PEPMASS=330.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(phenylsulfonyl)-1-(2-1,2,3,4-tetrahydroisoquinolyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C18H19NO3S/c20-18(11-13-23(21,22)17-8-2-1-3-9-17)19-12-10-15-6-4-5-7-16(15)14-19/h1-9H,10-14H2 INCHIAUX=XNVNIFAUEIKIOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106255 SCANS=3821 50.26347 3900.0 55.018139 36280.0 72.00872 3830.0 77.039146 20106.0 81.033539 5534.0 89.943787 4333.0 91.054207 4502.0 96.017288 4084.0 97.010643 155380.0 105.069572 76389.0 115.053429 3684.0 117.069687 52552.0 125.005363 4946505.0 131.085083 8245.0 132.080566 65849.0 133.695374 5962.0 134.096161 5634484.0 134.499161 6461.0 145.889679 4529.0 157.9897 5059.0 159.080063 8116.0 160.075226 24297.0 171.010162 18165.0 178.334793 4646.0 188.106567 4709899.0 189.117126 19589.0 197.02626 644128.0 215.03656 17225.0 220.872299 4707.0 274.615875 4040.0 328.569183 15162.0 330.114807 11685277.0 331.670502 16520.0 331.716309 6998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106256 PEPMASS=352.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(phenylsulfonyl)-1-(2-1,2,3,4-tetrahydroisoquinolyl)propan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C18H19NO3S/c20-18(11-13-23(21,22)17-8-2-1-3-9-17)19-12-10-15-6-4-5-7-16(15)14-19/h1-9H,10-14H2 INCHIAUX=XNVNIFAUEIKIOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106256 SCANS=3822 58.2127 3118.0 63.98056 3215.0 73.962059 4085.0 84.494873 3883.0 92.391647 4042.0 103.708427 3947.0 104.297974 4161.0 128.156219 3790.0 160.076111 6454.0 164.997849 8732.0 188.106674 43092.0 209.730072 5262.0 209.75177 12099.0 210.08876 117790.0 211.097244 9549.0 214.788666 4411.0 312.926941 4158.0 350.400391 8477.0 352.096954 16412548.0 353.806946 8040.0 370.102997 4263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106257 PEPMASS=340.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Piperlongumine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC INCHI=InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ INCHIAUX=VABYUUZNAVQNPG-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106257 SCANS=3823 53.126019 3364.0 57.57983 3016.0 60.52676 2986.0 64.895027 3682.0 79.529709 3265.0 97.229713 3302.0 120.042053 40346.0 136.191177 3051.0 215.111023 3877.0 221.080246 6432.0 243.064194 3728.0 325.091309 29435.0 338.498169 6245.0 340.115021 10478530.0 341.74057 6871.0 358.125397 18225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106258 PEPMASS=318.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Piperlongumine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC INCHI=InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ INCHIAUX=VABYUUZNAVQNPG-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106258 SCANS=3824 56.09626 3571.0 60.528069 4357.0 81.243179 4164.0 88.213783 3535.0 98.060059 123251.0 104.268997 4305.0 105.06945 5401.0 133.064819 15152.0 135.044281 8217.0 135.081375 3769.0 147.044144 47732.0 149.059372 5024.0 150.067093 7057.0 160.052185 13457.0 161.059616 33096.0 162.067444 227789.0 163.038559 40007.0 163.075409 39440.0 165.09166 7201.0 167.070526 6771.0 174.031311 23706.0 175.038559 34985.0 176.046494 54253.0 177.054138 46953.0 178.062286 191340.0 178.079361 7896.0 188.046234 19322.0 189.054718 130226.0 190.062393 1235016.0 191.033905 286864.0 191.069763 97748.0 192.041504 8862.0 193.085876 1032932.0 206.057327 524598.0 220.235123 8459.0 221.08078 15653486.0 221.932129 6429.0 222.084274 17510.0 290.135315 7654.0 294.917633 4576.0 294.954651 22701.0 318.132294 298450.0 318.278748 22766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106259 PEPMASS=271.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO3/c16-13-4-2-1-3-11(13)12-7-9-5-6-10(17)8-14(9)19-15(12)18/h1-8,17H INCHIAUX=BGMJHLCMSVMDLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106259 SCANS=3825 54.222321 37460.0 73.958382 41186.0 85.651283 40785.0 119.475433 46417.0 235.039551 210423.0 243.021744 663976.0 269.852509 183663.0 270.007233 182890.0 271.016357 244728464.0 272.188721 201407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106260 PEPMASS=273.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO3/c16-13-4-2-1-3-11(13)12-7-9-5-6-10(17)8-14(9)19-15(12)18/h1-8,17H INCHIAUX=BGMJHLCMSVMDLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106260 SCANS=3826 52.329609 3142.0 60.80027 2875.0 104.284866 3696.0 109.750847 3597.0 111.509499 2946.0 117.694832 3223.0 151.50499 2762.0 152.062683 3664.0 153.069489 14826.0 154.077515 4413.0 165.069962 29340.0 166.077652 49866.0 175.030563 4412.0 176.062729 4258.0 181.064056 92612.0 182.072327 275896.0 194.072495 125957.0 199.031128 15452.0 201.044357 4136.0 209.05983 13888.0 210.067108 606832.0 211.031281 4405.0 215.022552 4515.0 217.041016 1606554.0 229.039963 36646.0 237.053848 95143.0 238.061691 206456.0 238.448578 7888.0 245.035645 88502.0 271.864014 15078.0 272.603699 4666.0 273.030579 10440823.0 274.2034 14900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106261 PEPMASS=295.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO3/c16-13-4-2-1-3-11(13)12-7-9-5-6-10(17)8-14(9)19-15(12)18/h1-8,17H INCHIAUX=BGMJHLCMSVMDLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106261 SCANS=3827 64.964607 2082.0 65.939827 2185.0 73.952591 2415.0 82.397148 2917.0 90.970444 3441.0 90.976669 40964.0 92.375008 2291.0 126.249641 2577.0 136.131668 2256.0 145.683136 2301.0 158.96315 24994.0 227.967743 2278.0 233.154053 3314.0 280.966248 2238.0 295.012573 481092.0 295.115143 13111.0 295.151794 7770.0 295.187469 4906.0 313.023895 9599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106262 PEPMASS=543.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO3/c16-13-4-2-1-3-11(13)12-7-9-5-6-10(17)8-14(9)19-15(12)18/h1-8,17H INCHIAUX=BGMJHLCMSVMDLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106262 SCANS=3828 58.50499 2526.0 68.725998 2306.0 73.410889 2616.0 86.578011 2305.0 92.386009 2464.0 104.291656 3886.0 118.664658 2786.0 149.407135 2819.0 157.983368 4233.0 271.016479 244744.0 301.8862 2791.0 302.186005 2580.0 345.990753 2696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106263 PEPMASS=411.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-6-(acetyloxymethyl)-2-prop-2-enyloxy-2H-3,4,5,6-tetrahydropyra n-3-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h6,13-17H,1,7-8H2,2-5H3 INCHIAUX=CRUHDGOVWKFJBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106263 SCANS=3829 60.351822 2241.0 73.94178 3421.0 81.450233 2166.0 82.38224 2582.0 92.361023 2789.0 99.240356 2572.0 99.725639 2589.0 104.269508 3275.0 108.497063 2430.0 109.028633 5926.0 136.184219 2718.0 167.070892 3984.0 211.45694 3397.0 246.372192 2690.0 351.104248 32702.0 411.125519 518005.0 583.398682 2698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106264 PEPMASS=406.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-6-(acetyloxymethyl)-2-prop-2-enyloxy-2H-3,4,5,6-tetrahydropyra n-3-yl acetate CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h6,13-17H,1,7-8H2,2-5H3 INCHIAUX=CRUHDGOVWKFJBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106264 SCANS=3830 53.21825 2132.0 61.028961 2873.0 61.184681 2742.0 67.610733 2206.0 73.938972 3911.0 81.033821 23693.0 97.028412 31017.0 109.028381 632398.0 127.038902 137916.0 136.184067 3419.0 139.038452 35765.0 169.049377 337475.0 211.05983 48319.0 211.54834 3693.0 271.080719 77352.0 331.101746 121260.0 406.11264 3201.0 406.171448 15796.0 417.038666 2956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106265 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=paraxanthine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc2ncn(C)c2c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106265 SCANS=3831 78.071854 217531.0 92.364967 281643.0 124.050636 44509308.0 142.061066 18222162.0 159.06514 228602.0 181.071869 286183680.0 184.534973 242657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106266 PEPMASS=828.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=josamycin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 INCHIAUX=XJSFLOJWULLJQS-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106266 SCANS=3832 58.028992 34352.0 58.065491 1381826.0 58.720459 26686.0 59.049519 321799.0 65.038902 99979.0 66.046799 38411.0 67.054443 88147.0 69.030113 18287.0 69.033829 197093.0 70.06543 154567.0 71.01297 77760.0 71.04924 67632.0 71.073334 72427.0 71.085663 22054.0 72.080978 265281.0 73.052467 638554.0 77.039093 17023.0 79.054367 1544713.0 81.033653 826851.0 81.037987 17216.0 81.069992 2336677.0 82.065521 33900.0 83.049248 14696210.0 84.080833 938192.0 84.086647 20497.0 85.023018 28384.0 85.028488 592740.0 85.064857 6039257.0 86.060211 292316.0 86.096367 82064.0 87.04406 1093807.0 88.075699 5488791.0 91.05407 110712.0 93.069687 97556.0 95.048981 73675.0 95.085457 101566.0 96.080627 27528.0 97.064743 105023.0 98.059639 100467.0 98.096291 2967760.0 99.080498 175195.0 100.075478 1333013.0 101.059273 78125.0 101.083382 899271.0 102.091263 92465.0 103.074921 272848.0 105.069473 73404.0 107.085213 75800.0 109.064629 54790100.0 111.043793 32069.0 112.075668 258897.0 113.059387 34432.0 113.082947 79528.0 114.091133 1460729.0 115.098877 859783.0 116.070343 2841011.0 116.106598 192785.0 126.091423 327651.0 127.075119 811791.0 127.097321 21982.0 128.106628 145464.0 129.054184 261985.0 129.090195 25637.0 130.08548 227029.0 131.084793 39878.0 132.101715 1500681.0 133.100571 77057.0 143.085052 67352.0 143.105499 129587.0 144.101639 101886.0 145.049911 21763.0 145.102386 24418.0 147.081589 23998.0 147.116257 90607.0 156.101562 3075933.0 157.101242 27922.0 157.948593 17159.0 158.11763 230918.0 169.100098 20404.0 171.11734 24341.0 172.09639 267354.0 174.112137 35696304.0 175.059906 70383.0 183.115326 36803.0 185.098953 33150.0 185.11676 908717.0 185.13092 52559.0 187.148529 119239.0 189.089828 26794.0 192.121796 130968.0 195.115799 42221.0 197.132278 76199.0 202.106705 22754.0 209.131546 33323.0 211.109787 30660.0 211.132095 737323.0 221.131622 95855.0 229.142822 10510107.0 235.147415 31264.0 239.143066 39505.0 253.158005 42060.0 255.13736 91161.0 263.142609 34541.0 268.658203 21666.0 271.168152 36519.0 281.15271 255046.0 287.165375 26849.0 299.16333 316165.0 313.179932 80872.0 316.20993 90770.0 317.174469 66380.0 331.188538 168809.0 341.172607 33796.0 359.183014 97261.0 360.23764 156414.0 373.201233 146892.0 391.210205 470185.0 402.247192 1228868.0 409.221954 353780.0 582.324646 1101877.0 598.323242 152543.0 600.33606 4786303.0 810.455811 22818.0 828.471558 46317036.0 834.663696 25415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106267 PEPMASS=850.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=josamycin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 INCHIAUX=XJSFLOJWULLJQS-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106267 SCANS=3833 65.804657 6617.0 66.095833 6949.0 70.064873 7539.0 72.080978 116379.0 73.052071 10240.0 73.939568 7873.0 76.163406 7054.0 79.053978 34502.0 81.033333 24634.0 81.070007 61788.0 83.010063 28737.0 83.049232 358997.0 84.080399 30021.0 85.028519 62805.0 85.064873 245631.0 86.095886 33048.0 87.043732 11223.0 88.070328 7920.0 88.075706 176919.0 90.807991 6858.0 93.069733 13626.0 93.322006 5242.0 95.084831 12036.0 98.059059 7137.0 98.090157 8563.0 98.096352 181921.0 99.080063 8986.0 100.075157 38225.0 104.269028 6443.0 105.069328 16728.0 107.085167 6834.0 109.064613 1090639.0 112.075317 10860.0 114.091171 272385.0 116.070068 60423.0 116.105919 10143.0 117.655342 7129.0 122.056976 28464.0 127.074654 35011.0 128.106323 28045.0 129.053375 7863.0 132.10112 33419.0 133.024399 10095.0 136.072723 12132.0 138.090775 6918.0 139.036255 9469.0 147.116806 8959.0 149.057495 10549.0 151.035355 23954.0 151.072601 71312.0 154.082977 13136.0 156.087967 9362.0 156.101624 238010.0 158.116943 6550.0 167.066895 10677.0 169.045898 16312.0 169.100372 6981.0 171.341629 6830.0 174.096466 10440.0 174.112167 219316.0 178.082153 7387.0 185.115875 30796.0 185.367569 8116.0 196.094208 113273.0 205.083679 8675.0 207.09761 11202.0 212.088776 10286.0 225.111755 8095.0 227.053085 9237.0 229.142365 28550.0 237.07283 9035.0 251.124802 367564.0 265.104095 11972.0 267.082489 42841.0 267.115204 10229.0 269.134644 67575.0 273.145325 33761.0 293.135406 14420.0 295.111176 11024.0 303.378418 15857.0 303.412079 10327.0 304.222717 7936.0 309.164368 53661.0 321.147308 10392.0 322.164673 12444.0 325.163971 7664.0 327.191162 88260.0 329.171722 49254.0 335.144806 43777.0 337.161041 8544.0 338.193726 79741.0 339.155609 86975.0 341.17337 53306.0 345.203735 55627.0 353.171539 58132.0 355.132996 11539.0 357.164886 61446.0 364.209747 12034.0 367.126038 9883.0 367.172699 147237.0 371.181702 423800.0 373.154053 17499.0 373.204651 55818.0 379.171143 53913.0 381.184052 10971.0 389.192535 555975.0 395.167755 12015.0 397.181946 51206.0 399.181244 12667.0 401.192261 72799.0 404.238312 8095.0 413.191223 98508.0 417.183929 25520.0 424.22821 163263.0 431.203033 1453664.0 440.226074 10405.0 443.199677 48144.0 445.223419 10435.0 447.197144 28471.0 449.213379 1699841.0 455.2453 10468.0 459.197479 29221.0 473.207672 53778.0 477.211334 77936.0 485.206909 21664.0 487.228882 10080.0 491.228119 50870.0 499.226379 118963.0 500.30011 25207.0 503.224365 221354.0 505.23526 46005.0 517.239502 347780.0 518.304321 71454.0 519.21582 16109.0 532.279846 9163.0 541.237915 13279.0 544.286072 257153.0 559.25116 206918.0 562.296936 782902.0 577.260132 517708.0 588.30957 12648.0 604.307434 697452.0 622.318359 1794532.0 643.306274 13467.0 648.326843 25888.0 688.368042 27877.0 703.3349 14315.0 727.361694 10731.0 745.37677 179564.0 748.381531 70393.0 790.433655 124664.0 805.396057 141506.0 808.421021 8547.0 832.435425 11260.0 835.435547 14174.0 844.076965 48213.0 850.454224 38338860.0 856.903076 48298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106268 PEPMASS=872.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=josamycin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 INCHIAUX=XJSFLOJWULLJQS-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106268 SCANS=3834 64.312866 4504.0 66.743828 5225.0 71.013023 9355.0 73.028587 10859.0 73.952553 5152.0 81.033768 4857.0 82.395973 4801.0 88.546593 4740.0 99.044357 29872.0 101.060753 234272.0 102.227142 4484.0 102.697128 4518.0 105.019257 111680.0 113.060699 4909.0 115.07605 58240.0 119.635857 4836.0 126.091888 5669.0 126.874634 4205.0 127.039909 51726.0 127.07637 360012.0 128.071014 18425.0 129.092026 396591.0 139.064835 6228.0 139.076218 86132.0 143.070755 6862.0 144.102631 16434.0 154.086212 25911.0 157.08696 752680.0 172.082504 9244.0 172.097809 206645.0 183.103043 88634.0 201.113297 342175.0 229.602646 5589.0 245.139389 245413.0 287.163849 4772.0 315.159698 11040.0 347.186462 176995.0 418.244598 342597.0 426.307556 5330.0 464.250092 25631.0 478.26474 8402.0 601.306091 5014.0 636.579712 5426.0 682.381775 41870.0 766.439148 340020.0 812.444641 3416865.0 813.442932 32808.0 826.460388 1259224.0 827.466919 7578.0 872.465576 2620599.0 873.470581 23248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106269 PEPMASS=862.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=josamycin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 INCHIAUX=XJSFLOJWULLJQS-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106269 SCANS=3835 74.836601 3293.0 81.097816 3483.0 82.394913 4083.0 88.835419 3374.0 118.643852 3629.0 658.254272 4273.0 862.43689 608133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106270 PEPMASS=311.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-fluoroindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)C(=O)c2c[nH]c3cc(F)ccc23)cc1 INCHI=InChI=1S/C17H13FN2O3/c1-23-12-5-3-11(4-6-12)20-17(22)16(21)14-9-19-15-8-10(18)2-7-13(14)15/h2-9,19H,1H3,(H,20,22) INCHIAUX=LJHJFWIXYMUJEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106270 SCANS=3836 56.10709 3010.0 63.581799 3125.0 67.045982 3597.0 73.966583 3171.0 77.725517 3906.0 82.413437 3271.0 107.037537 22914.0 128.647583 3241.0 133.634781 4409.0 134.041107 5166957.0 146.961121 47098.0 162.035614 16231.0 167.884521 3408.0 174.955887 357932.0 204.990143 4297.0 242.943649 56644.0 266.985901 5325.0 268.065643 4552.0 270.980896 5495.0 290.987518 14000.0 296.021606 7252.0 296.06012 176089.0 309.646851 7757.0 309.683929 3838.0 311.083832 7641446.0 312.52887 6648.0 333.195587 3430.0 471.569611 3526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106271 PEPMASS=313.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-fluoroindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)C(=O)c2c[nH]c3cc(F)ccc23)cc1 INCHI=InChI=1S/C17H13FN2O3/c1-23-12-5-3-11(4-6-12)20-17(22)16(21)14-9-19-15-8-10(18)2-7-13(14)15/h2-9,19H,1H3,(H,20,22) INCHIAUX=LJHJFWIXYMUJEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106271 SCANS=3837 52.093601 2714.0 55.6483 2761.0 58.35186 2802.0 73.951897 3471.0 74.042343 2508.0 78.823196 2935.0 84.959808 6291.0 91.054398 22344.0 104.286003 2826.0 107.029022 10660.0 122.059822 6033.0 134.040482 12960.0 136.055939 32738.0 149.0233 16502.0 162.035019 6417386.0 162.572952 3125.0 163.038422 36726.0 174.900925 3138.0 192.909973 4147.0 230.8927 3282.0 233.14325 2927.0 240.003448 3030.0 248.900803 34979.0 266.911072 21309.0 268.264221 5255.0 271.916656 3586.0 295.82309 3437.0 313.098083 70069.0 313.321075 10295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106272 PEPMASS=337.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-oxo-2-[(4-prop-2-enyloxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1 INCHI=InChI=1S/C20H16O5/c1-3-10-24-15-7-4-13(5-8-15)11-18-19(21)16-12-14(20(22)23-2)6-9-17(16)25-18/h3-9,11-12H,1,10H2,2H3/b18-11- INCHIAUX=AHNXAHUSBYWGKH-WQRHYEAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106272 SCANS=3838 55.018509 2771.0 65.038971 3099.0 67.054626 56718.0 73.964256 3183.0 79.054482 14484.0 91.054413 20919.0 105.069649 11992.0 113.941963 3198.0 115.054558 5656.0 117.069687 41230.0 118.041283 106585.0 119.048477 2988.0 128.062057 3686.0 129.069611 13158.0 131.048553 3709.0 131.085449 14399.0 131.105453 2485.0 133.06456 6256.0 141.069717 5146.0 145.064789 41779.0 151.038834 4772.0 157.991013 3335.0 159.080612 15683.0 165.018631 15196.0 179.033737 177053.0 185.059723 4778.0 189.054871 12849.0 191.033798 17082.0 199.039261 3664.0 203.068802 4044.0 205.049423 60688.0 209.060196 16547.0 217.048935 15096.0 221.058945 12217.0 223.038742 13988.0 229.04895 13546.0 231.064743 16357.0 232.088013 5077.0 235.075439 5523.0 237.054199 29489.0 238.031906 3201.0 239.07045 20047.0 240.044266 3213.0 240.078247 5038.0 242.057144 21126.0 243.062744 5117.0 249.05423 2691.0 249.090027 13707.0 250.099228 7078.0 252.077744 13640.0 253.049164 13510.0 255.065201 47727.0 257.04538 4058.0 259.076019 11117.0 260.084442 6896.0 263.070129 30640.0 265.049255 14502.0 267.064789 144692.0 268.039062 5552.0 268.072388 165059.0 270.054169 3928.0 271.059082 19208.0 277.085693 38560.0 278.092438 23740.0 279.06488 67181.0 281.080688 14893.0 281.114532 4892.0 283.059845 159774.0 287.069336 22958.0 293.079834 4613.0 295.060211 151065.0 295.096069 19779.0 296.067413 578324.0 297.075592 30431.0 305.081696 35233.0 307.060516 5185.0 307.098755 3441.0 308.068329 27232.0 309.074615 9877.0 309.112549 47392.0 319.095306 66057.0 321.076447 13589.0 322.082458 19347.0 323.093384 4658.0 337.106567 3808768.0 355.987396 2927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106273 PEPMASS=336.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-oxo-2-[(4-prop-2-enyloxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1 INCHI=InChI=1S/C20H16O5/c1-3-10-24-15-7-4-13(5-8-15)11-18-19(21)16-12-14(20(22)23-2)6-9-17(16)25-18/h3-9,11-12H,1,10H2,2H3/b18-11- INCHIAUX=AHNXAHUSBYWGKH-WQRHYEAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106273 SCANS=3839 69.651756 2555.0 88.065804 2815.0 89.059723 2227.0 98.233879 2717.0 101.555817 2544.0 107.86367 2210.0 110.513283 2306.0 121.601959 2379.0 132.056946 52233.0 145.065277 17742.0 157.064697 3293.0 158.072159 5410.0 179.033554 50218.0 188.240189 2216.0 208.91391 4993.0 267.064789 155197.0 277.084717 2873.0 278.278107 2512.0 279.063843 5192.0 281.080475 2738.0 293.079468 5305.0 294.053223 16958.0 295.059723 802115.0 301.085571 2996.0 303.063049 2616.0 303.802094 2745.0 304.071777 3611.0 308.068573 4441.0 308.10376 4814.0 317.080292 17334.0 318.087006 20143.0 319.09848 8798.0 321.075592 50412.0 335.091827 19820.0 336.098663 504715.0 336.221344 10222.0 337.106476 15281.0 457.149292 2387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106274 PEPMASS=474.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-20-8-6-5-7-18(20)24-28-19(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)17-11-9-15(2)10-12-17/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=CWMYPKVXRSEIJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106274 SCANS=3840 73.951721 4071.0 79.287399 3321.0 91.054237 6336.0 92.377197 3461.0 96.044144 13849.0 107.049454 4068.0 119.085579 3769.0 121.064468 4881.0 122.06012 13308.0 122.338043 3044.0 131.049133 2021587.0 145.06514 6124.0 145.860886 3440.0 157.06485 5909.0 159.068283 4981.0 172.075592 18215.0 173.059479 28421.0 173.083649 5600.0 174.091125 40119.0 188.070236 13722.0 198.091156 18115.0 216.101776 2333815.0 257.126831 3921.0 259.064972 6654.0 301.012909 18940.0 302.021667 15047.0 474.099915 88174.0 474.159119 1830717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106275 PEPMASS=496.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-20-8-6-5-7-18(20)24-28-19(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)17-11-9-15(2)10-12-17/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=CWMYPKVXRSEIJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106275 SCANS=3841 57.902241 2592.0 63.244301 2664.0 69.098831 3011.0 81.825607 2943.0 90.427879 3093.0 131.049118 655808.0 163.046356 3088.0 172.075867 3186.0 173.05928 12385.0 174.091827 11715.0 210.0522 122613.0 216.101715 146803.0 279.031097 50044.0 280.038391 104371.0 281.046539 141188.0 321.962524 3730.0 467.101532 133963.0 468.106079 26728.0 496.14093 3339917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106276 PEPMASS=472.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-20-8-6-5-7-18(20)24-28-19(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)17-11-9-15(2)10-12-17/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=CWMYPKVXRSEIJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106276 SCANS=3842 57.97517 37038.0 60.36272 3095.0 65.013992 3697.0 74.183617 2638.0 81.308456 2966.0 84.751518 2735.0 92.025383 3624.0 92.385529 3400.0 150.242004 3111.0 155.061356 37800.0 197.060013 39426.0 198.067123 12513.0 214.041428 3288.0 225.078323 117894.0 255.034515 84522.0 256.042572 1439807.0 257.050262 145399.0 257.081482 3337.0 285.080841 23574.0 472.14505 636654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106277 PEPMASS=167.605 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(phenylethyl)(2-piperazinylquinazolin-4-yl)amine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=c1[nH]c(N2CCNCC2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C20H23N5/c1-15(16-7-3-2-4-8-16)22-19-17-9-5-6-10-18(17)23-20(24-19)25-13-11-21-12-14-25/h2-10,15,21H,11-14H2,1H3,(H,22,23,24) INCHIAUX=LOGWGZNWEWFTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106277 SCANS=3843 51.023529 5501.0 51.904739 2786.0 53.039181 4008.0 70.065483 259089.0 71.062424 4823.0 71.068848 66132.0 77.038933 5687.0 79.054482 152862.0 80.057793 59416.0 81.060913 3054.0 84.959869 46397.0 85.963333 7572.0 86.955757 21520.0 86.964188 5946.0 95.049454 5350.0 99.821449 3296.0 102.970062 5142.0 103.054161 87866.0 104.057472 55647.0 105.06987 3813217.0 106.073158 2599151.0 107.076447 184173.0 109.064682 5566.0 113.963318 7687.0 115.573677 18875.0 116.075241 34536.0 123.079353 3234.0 128.950607 13095.0 129.082581 3455.0 131.060898 3620.0 131.974274 5111.0 140.951248 4197.0 144.055573 13982.0 145.060043 2979.0 145.07579 14034.0 145.468018 5612.0 146.080231 6718.0 148.976562 4789.0 160.085953 6323.0 161.08197 436656.0 162.085693 312258.0 163.070175 5938.0 163.08876 21413.0 170.071289 6105.0 173.081772 4413.0 174.085068 4805.0 185.081635 28663.0 186.085739 34291.0 187.058395 10900.0 187.097656 1411349.0 188.100967 1541934.0 189.10408 145353.0 213.113007 38996.0 214.11647 66388.0 215.120636 3429.0 229.126953 5766.0 230.139694 727193.0 231.142776 1282906.0 232.145767 180916.0 256.347107 3119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106278 PEPMASS=334.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(phenylethyl)(2-piperazinylquinazolin-4-yl)amine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=c1[nH]c(N2CCNCC2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C20H23N5/c1-15(16-7-3-2-4-8-16)22-19-17-9-5-6-10-18(17)23-20(24-19)25-13-11-21-12-14-25/h2-10,15,21H,11-14H2,1H3,(H,22,23,24) INCHIAUX=LOGWGZNWEWFTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106278 SCANS=3844 60.55595 3921.0 62.23674 5194.0 68.431091 4392.0 69.734016 4585.0 70.065491 268261.0 71.921257 3859.0 79.05439 8834.0 81.825394 3725.0 82.412743 5027.0 87.091782 6731.0 92.393623 6397.0 103.054291 7111.0 104.304382 4826.0 105.069893 1306930.0 161.082031 1020174.0 173.082962 9856.0 185.081573 79157.0 187.097687 3280054.0 213.113434 110283.0 228.124283 20268.0 230.139771 2286106.0 265.144379 130917.0 291.160461 164126.0 319.179749 4565.0 332.624115 23636.0 334.202087 18709178.0 335.790741 22079.0 335.833252 4533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106279 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O4/c1-13-15(16-7-5-6-8-17(16)23-13)9-10-22-21(24)14-11-18(25-2)20(27-4)19(12-14)26-3/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=VLKOBKMDQICOFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106279 SCANS=3845 58.07185 3521.0 62.54084 3557.0 65.038834 5217.0 69.033752 4173.0 72.604149 3921.0 75.04422 5500.0 79.054558 40922.0 81.034012 16830.0 81.070168 26197.0 83.049477 7296.0 93.59066 3677.0 96.056961 6294.0 107.049149 5020.0 109.064743 46693.0 111.080528 7922.0 113.023308 21813.0 113.059578 5058.0 122.035851 28044.0 124.051758 40499.0 128.046494 42859.0 139.075302 165621.0 141.018127 54172.0 143.072769 46144.0 143.084747 5623.0 151.038452 5784.0 152.04657 147940.0 154.062012 4612.0 156.041504 87146.0 157.088531 24385.0 158.096329 3887900.0 167.07074 5768.0 169.0858 7145.0 172.841812 4291.0 173.106766 5177.0 180.041534 5677.0 184.036148 8773.0 185.082214 25425.0 194.36264 9597.0 195.065033 11874760.0 195.770859 12369.0 196.067673 16469.0 197.07048 16614.0 201.101379 36979.0 212.092026 17609.0 238.107391 53675.0 268.154144 4891.0 352.151978 35570.0 369.180145 2969224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106280 PEPMASS=391.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O4/c1-13-15(16-7-5-6-8-17(16)23-13)9-10-22-21(24)14-11-18(25-2)20(27-4)19(12-14)26-3/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=VLKOBKMDQICOFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106280 SCANS=3846 58.16827 3582.0 66.39344 3163.0 71.085983 3570.0 78.620506 2870.0 82.405067 4080.0 118.661911 4104.0 122.371117 3046.0 142.800919 3700.0 149.022522 26485.0 149.287109 4384.0 209.197678 12829.0 220.143066 3333.0 376.140839 12764.0 391.162109 10028256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106281 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O4/c1-13-15(16-7-5-6-8-17(16)23-13)9-10-22-21(24)14-11-18(25-2)20(27-4)19(12-14)26-3/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=VLKOBKMDQICOFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106281 SCANS=3847 95.013603 6824.0 130.066086 21538.0 132.511337 3459.0 144.081818 4852.0 153.019287 17875.0 156.081131 3378.0 164.034988 3160.0 172.098526 3057.0 181.038528 3736.0 193.038376 20722.0 194.045792 48836.0 195.054886 26906.0 196.0616 7000.0 208.061752 217843.0 210.077347 1163619.0 241.05957 11625.0 308.346893 3269.0 309.124359 12996.0 337.119293 199696.0 352.142914 183814.0 365.327087 3629.0 367.166504 6329789.0 369.021637 3730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106282 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O4/c1-13-15(16-7-5-6-8-17(16)23-13)9-10-22-21(24)14-11-18(25-2)20(27-4)19(12-14)26-3/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=VLKOBKMDQICOFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106282 SCANS=3848 52.009338 2338.0 61.004662 2580.0 61.370979 2249.0 62.947861 2407.0 69.023048 2454.0 92.398087 3830.0 98.167923 2743.0 107.926491 2794.0 177.956497 3018.0 208.061615 18971.0 209.52182 4575.0 210.077194 149574.0 214.935593 2536.0 337.119598 26931.0 339.787598 2591.0 352.144592 21483.0 367.166321 1091680.0 410.596558 2923.0 412.99173 11862.0 413.253143 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106283 PEPMASS=433.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dichlorophenyl)(4-quinolyl) 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C25H18Cl2N2O/c26-21-10-9-17(13-22(21)27)24-14-20(19-7-3-4-8-23(19)28-24)25(30)29-12-11-16-5-1-2-6-18(16)15-29/h1-10,13-14H,11-12,15H2 INCHIAUX=AFGBQSQUFYELFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106283 SCANS=3849 50.676781 3619.0 52.841599 3298.0 73.678787 3837.0 90.976791 8244.0 128.049561 4595.0 129.513168 3390.0 132.080795 688553.0 143.072845 5784.0 146.059616 14304.0 158.976288 6424.0 239.049133 19098.0 267.043213 6146.0 273.010803 6168.0 274.018219 5011455.0 289.005432 6102.0 302.01297 215010.0 304.999969 4419.0 317.024902 16293.0 329.022888 38478.0 340.027893 5248.0 398.118622 7854.0 405.090637 16060.0 430.762878 8969.0 432.079071 7599.0 433.086517 11427265.0 435.432861 8398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106284 PEPMASS=865.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dichlorophenyl)(4-quinolyl) 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C25H18Cl2N2O/c26-21-10-9-17(13-22(21)27)24-14-20(19-7-3-4-8-23(19)28-24)25(30)29-12-11-16-5-1-2-6-18(16)15-29/h1-10,13-14H,11-12,15H2 INCHIAUX=AFGBQSQUFYELFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106284 SCANS=3850 132.08075 103458.0 134.244446 3768.0 136.206726 4956.0 170.099243 4152.0 240.001511 4710.0 274.018158 614339.0 298.526367 4961.0 302.012939 26316.0 433.086304 3931981.0 438.217987 4079.0 646.821228 4378.0 741.596802 4566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106285 PEPMASS=470.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1-benzyl-7-(2-pyridyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1Cc1ccccc1)N=C(c1ccccn1)NC2(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C20H13F6N5O2/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)12-8-4-5-9-27-12)31(17(33)29-16(13)32)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,28,30)(H,29,32,33) INCHIAUX=KMUSEIBRPWHHJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106285 SCANS=3851 65.038986 96150.0 66.730614 3077.0 72.508423 2959.0 82.391296 4318.0 90.829941 3581.0 91.054367 4293814.0 115.38884 3155.0 126.998741 3649.0 132.598633 3399.0 154.102829 3100.0 164.720627 3407.0 290.049896 4453.0 310.053925 42626.0 313.03421 13834.0 349.049744 42159.0 363.030426 17641.0 400.099487 72175.0 410.0672 20444.0 450.096527 4958.0 470.104126 4773992.0 472.742645 4124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106286 PEPMASS=468.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1-benzyl-7-(2-pyridyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1Cc1ccccc1)N=C(c1ccccn1)NC2(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C20H13F6N5O2/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)12-8-4-5-9-27-12)31(17(33)29-16(13)32)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,28,30)(H,29,32,33) INCHIAUX=KMUSEIBRPWHHJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106286 SCANS=3852 68.995461 334818.0 92.37574 3571.0 112.985443 5990.0 118.654579 3550.0 204.038513 11633.0 209.793289 6283.0 224.044281 32767.0 265.033966 5969.0 289.090912 4150.0 292.031769 251661.0 308.040405 44783.0 329.100494 28867.0 354.097626 29348.0 355.081848 81528.0 385.072754 4055.0 398.087555 719953.0 399.096954 5304.0 425.084717 74989.0 468.090881 3389204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106287 PEPMASS=405.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-chlorophenyl)methyl]piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C21H25ClN2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-10-8-23(9-11-24)14-15-4-6-17(22)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3 INCHIAUX=IJMWMKKFSIJAJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106287 SCANS=3853 65.039093 4679.0 75.044289 6088.0 77.039146 3924.0 79.054626 41664.0 81.033852 7316.0 81.070152 28361.0 83.049072 5603.0 91.054337 4337.0 92.380577 4413.0 96.056686 12865.0 101.890747 3480.0 101.898041 3736.0 104.287109 4509.0 107.048943 4711.0 108.056664 5241.0 109.064774 42974.0 111.080177 16885.0 112.818932 3618.0 113.02317 25845.0 113.059647 6998.0 113.070663 4958.0 122.03627 25452.0 124.051872 44203.0 125.015266 58903.0 128.04689 45551.0 137.023514 6165.0 139.075394 145529.0 141.018417 40837.0 143.070511 17642.0 151.039093 7452.0 152.046722 148190.0 156.041763 71564.0 167.070114 13330.0 168.954071 3568.0 180.041214 6161.0 184.036453 15823.0 185.081284 27861.0 195.065216 10290537.0 209.084824 18276.0 238.108337 8674.0 288.055115 15703.0 319.072449 77576.0 405.157166 3527462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106288 PEPMASS=427.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-chlorophenyl)methyl]piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C21H25ClN2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-10-8-23(9-11-24)14-15-4-6-17(22)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3 INCHIAUX=IJMWMKKFSIJAJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106288 SCANS=3854 53.69455 2484.0 65.0224 2741.0 73.948982 2850.0 78.086693 2429.0 81.718483 2574.0 92.373642 3217.0 104.282066 2634.0 104.64344 2824.0 136.206711 2927.0 221.800034 3156.0 427.139282 1595347.0 444.990173 2963.0 445.149628 116318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106289 PEPMASS=373.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=56-47-3 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 INCHIAUX=VPGRYOFKCNULNK-ACXQXYJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106289 SCANS=3855 54.830399 312937.0 55.155689 334569.0 60.846611 274701.0 62.374111 264804.0 67.055061 395854.0 69.070633 373180.0 76.490982 298607.0 79.054916 2037602.0 80.68206 297041.0 81.070518 2299169.0 83.049767 2956256.0 85.065376 408635.0 91.054749 439594.0 93.070236 633068.0 95.086014 1523440.0 97.065323 73140880.0 101.024063 687734.0 104.276878 442240.0 105.070107 543251.0 107.0858 1473948.0 109.065163 52885980.0 119.086037 653566.0 121.064857 365657.0 121.101837 725956.0 123.080566 4258341.0 125.230202 321677.0 125.920197 304312.0 129.070068 462503.0 131.085159 722821.0 133.101578 499944.0 135.081467 386618.0 135.117172 450525.0 143.085495 370714.0 145.101364 2420032.0 147.117157 457268.0 157.100769 1432061.0 159.11702 1582928.0 161.133316 505702.0 162.490158 317968.0 163.111923 1413254.0 171.116867 2038570.0 173.132477 649244.0 175.148422 478800.0 177.127548 1402265.0 183.117096 563767.0 185.13266 674474.0 187.147705 593402.0 189.127197 736057.0 191.143204 350426.0 195.117416 512975.0 197.131912 639970.0 199.148346 1343538.0 203.142395 481662.0 210.279556 774782.0 211.14856 1330327.0 213.162857 589426.0 217.158264 609285.0 225.163971 1291083.0 231.173477 497716.0 237.164337 599081.0 245.187759 327280.0 253.195221 1693338.0 255.173004 511392.0 267.209961 549684.0 271.204437 1517574.0 277.195221 2801696.0 283.205627 465679.0 295.168488 360425.0 295.20517 10139133.0 303.398071 432534.0 313.215515 7704143.0 331.226379 10502181.0 355.226013 2030560.0 373.237061 174749856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106290 PEPMASS=373.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=56-47-3 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 INCHIAUX=VPGRYOFKCNULNK-ACXQXYJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106290 SCANS=3856 53.9664 3291.0 55.054852 3376.0 67.054611 7799.0 69.033859 4167.0 69.070107 11632.0 78.141312 2929.0 79.054413 46145.0 81.034088 3433.0 81.070129 52006.0 83.049347 83314.0 83.085732 3630.0 85.064941 13015.0 87.044167 6684.0 90.97654 3406.0 91.054443 14848.0 93.07003 24029.0 95.085548 38194.0 97.064857 1917152.0 101.023323 17842.0 101.059692 5163.0 105.070137 17474.0 107.048813 4253.0 107.085579 35182.0 109.064819 1457618.0 109.101631 16098.0 111.080093 4282.0 117.069504 4995.0 119.085861 27871.0 121.06456 17379.0 121.101486 23193.0 123.080406 109703.0 131.08519 29247.0 133.101044 39459.0 135.079956 11838.0 135.116776 14347.0 137.096024 16206.0 140.535278 3608.0 143.085495 20695.0 145.101089 47756.0 147.0802 5757.0 147.116638 28279.0 149.096283 23465.0 149.131927 6043.0 153.091324 13490.0 155.08548 5915.0 157.100967 32200.0 159.116882 38887.0 161.0961 5779.0 161.132553 19713.0 163.111374 28192.0 169.101395 12543.0 171.116882 49869.0 173.096558 4278.0 173.132904 31881.0 175.112411 5649.0 175.148071 14242.0 177.127319 49023.0 181.102005 4957.0 183.116837 18668.0 185.132324 38128.0 187.111404 12779.0 187.147797 29912.0 189.128052 24160.0 191.143494 14294.0 195.117111 7701.0 197.132462 20536.0 199.111588 3616.0 199.147995 40176.0 201.127411 6779.0 201.162628 3582.0 203.143005 7742.0 205.158188 15849.0 209.132996 5267.0 211.14827 31416.0 213.126038 5756.0 213.163116 32243.0 217.15921 28073.0 221.13205 17441.0 223.148697 5603.0 225.163101 30669.0 227.14238 4817.0 227.179031 5783.0 229.157959 7855.0 231.174042 16651.0 235.146881 12841.0 236.947067 3518.0 237.16507 26818.0 239.142746 6566.0 239.180527 4023.0 243.174835 14099.0 245.187546 3782.0 251.179291 13911.0 253.164078 5213.0 253.194778 58204.0 255.175797 11853.0 255.208466 4722.0 267.17804 6205.0 267.211151 22383.0 269.188538 6848.0 271.204498 63576.0 277.194885 70904.0 283.205261 5553.0 287.164581 5840.0 291.197845 11573.0 295.205292 275287.0 312.911987 6479.0 313.180908 7759.0 313.215759 247603.0 331.226227 302499.0 355.226471 46251.0 373.23703 4972297.0 375.112457 3960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106291 PEPMASS=207.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxycoumarin CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2ccc(=O)oc2c1OC INCHI=InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3 INCHIAUX=CHBBSMUTOCUVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106291 SCANS=3857 53.53418 3148.0 62.51292 3840.0 63.54829 2861.0 78.272926 3334.0 79.05452 6225.0 84.960068 5965.0 87.955803 3458.0 89.059517 3780.0 91.054321 8363.0 103.054161 41849.0 105.070084 17998.0 115.963997 8356.0 118.041298 57718.0 118.620811 2956.0 119.048653 25423.0 120.41964 3369.0 121.064934 3953.0 123.044792 4532.0 133.028091 25979.0 135.044281 4841.0 136.051941 21303.0 144.509964 6093.0 146.036453 79709.0 147.044022 76193.0 148.051849 156569.0 149.023697 15878.0 151.075394 76472.0 154.957932 3816.0 161.024887 19008.0 163.03894 440106.0 163.074783 86528.0 163.963699 5441.0 164.04686 173862.0 174.031189 172459.0 174.04834 6745.0 175.039276 50948.0 176.047974 12291.0 177.018539 21002.0 178.025192 34142.0 179.034225 22439.0 179.070251 38533.0 183.999512 4543.0 189.018143 18578.0 191.033783 190416.0 192.041611 3344172.0 207.06514 14203689.0 211.194366 4733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106292 PEPMASS=229.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxycoumarin CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2ccc(=O)oc2c1OC INCHI=InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3 INCHIAUX=CHBBSMUTOCUVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106292 SCANS=3858 73.942413 2467.0 74.85479 1907.0 79.02137 18559.0 84.959793 33251.0 92.362923 2725.0 97.356216 2006.0 100.243797 2278.0 136.187439 2630.0 149.230103 2150.0 157.950546 2270.0 171.496185 5046.0 189.787949 2273.0 198.488083 2894.0 205.997345 5206.0 215.004593 4835.0 229.046921 139965.0 229.140747 97856.0 229.165466 4184.0 229.236603 7372.0 247.057327 3136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106293 PEPMASS=356.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(trifluoromethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC INCHI=InChI=1S/C17H16F3NO4/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)21-12-6-4-11(5-7-12)17(18,19)20/h4-9H,1-3H3,(H,21,22) INCHIAUX=IEVLBLHBVULADI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106293 SCANS=3859 54.44318 3158.0 65.038788 4001.0 79.05455 13578.0 81.070183 32937.0 81.27491 3956.0 82.392776 3664.0 91.05455 15425.0 92.376244 3544.0 93.033112 6785.0 94.041946 4018.0 95.04924 4068.0 107.049187 7908.0 109.064857 125881.0 111.044197 5753.0 113.023758 4250.0 122.035927 7156.0 123.044113 7749.0 124.052177 24334.0 125.059486 4360.0 128.046402 5784.0 137.059708 133383.0 138.06749 254834.0 139.039108 84971.0 139.075256 76878.0 141.018066 5447.0 145.026184 4718.0 152.046799 34706.0 153.054794 24428.0 154.062378 3972805.0 156.041763 25327.0 160.036835 145825.0 168.025055 41099.0 169.085815 2985027.0 173.033264 4560.0 185.081345 4709.0 187.095062 5099.0 188.031677 181157.0 195.065079 1827634.0 196.068787 21634.0 206.04216 4159.0 210.11261 7426.0 222.595535 3791.0 341.087463 6023.0 356.109894 6265726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106294 PEPMASS=354.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(trifluoromethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC INCHI=InChI=1S/C17H16F3NO4/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)21-12-6-4-11(5-7-12)17(18,19)20/h4-9H,1-3H3,(H,21,22) INCHIAUX=IEVLBLHBVULADI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106294 SCANS=3860 50.746559 2728.0 57.008228 2734.0 58.385609 3161.0 66.744408 3087.0 78.032219 3479.0 78.707413 2794.0 92.38063 2625.0 95.012627 2954.0 100.927307 2996.0 104.289589 3281.0 105.547813 2627.0 109.028664 18705.0 135.032318 22503.0 137.0242 55149.0 186.017441 4474.0 196.487961 3135.0 208.440933 12555.0 213.524017 3720.0 265.039307 4976.0 267.990631 3594.0 269.031342 17704.0 280.022369 5916.0 296.053436 16312.0 306.03775 45082.0 308.054504 26483.0 309.025146 75192.0 310.069824 55003.0 323.041077 64606.0 324.048981 1615342.0 333.982361 3968.0 338.064636 221204.0 339.072479 532672.0 354.096252 4406487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106295 PEPMASS=390.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(trifluoromethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC INCHI=InChI=1S/C17H16F3NO4/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)21-12-6-4-11(5-7-12)17(18,19)20/h4-9H,1-3H3,(H,21,22) INCHIAUX=IEVLBLHBVULADI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106295 SCANS=3861 62.21114 2513.0 68.161972 2515.0 73.956123 2585.0 101.342972 2305.0 107.343422 2371.0 118.658829 2626.0 121.009041 2826.0 125.892647 2388.0 209.292953 9077.0 294.181488 2880.0 324.049103 68745.0 338.064911 16095.0 339.072113 55454.0 354.096069 436949.0 389.98703 3549.0 390.071594 19924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106296 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(trifluoromethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC INCHI=InChI=1S/C17H16F3NO4/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)21-12-6-4-11(5-7-12)17(18,19)20/h4-9H,1-3H3,(H,21,22) INCHIAUX=IEVLBLHBVULADI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106296 SCANS=3862 58.029381 2551.0 60.27195 2686.0 62.58992 3141.0 65.407303 2272.0 72.081146 5055.0 79.053673 2852.0 79.919563 3018.0 82.391968 3750.0 84.07238 2301.0 86.994522 2162.0 131.962814 2313.0 139.075317 3942.0 152.046661 3552.0 154.062607 19407.0 155.065948 5275.0 156.041458 3772.0 169.08577 17717.0 170.090164 4305.0 195.065247 1356381.0 196.068604 3591.0 308.90033 13605.0 315.107391 3595.0 331.91687 16658.0 335.111267 4193.0 355.106934 86398.0 355.246277 5271.0 356.109802 21378.0 596.743896 2680.0 607.792603 2448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106297 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methoxsalen CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106297 SCANS=3863 56.080441 2823.0 64.109009 2736.0 68.970657 3004.0 74.232803 3252.0 82.109932 2589.0 82.404984 3202.0 91.054573 5406.0 92.384323 3003.0 94.444107 2933.0 105.034073 4622.0 115.054047 48981.0 117.06955 35005.0 123.381088 4046.0 131.048782 15771.0 133.064774 6041.0 143.049042 2900.0 145.064743 21330.0 146.036057 4714.0 157.028656 3911.0 158.035797 41256.0 161.059555 305068.0 173.059494 119138.0 174.030777 82052.0 185.023132 198246.0 189.054199 208906.0 189.073608 4707.0 202.025787 1188058.0 217.049301 7522213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106298 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methoxsalen CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106298 SCANS=3864 50.414711 2602.0 57.695141 2674.0 61.006981 2959.0 61.011101 3974.0 69.603577 3172.0 82.400864 3348.0 91.054573 4525.0 92.38237 5735.0 103.054619 3553.0 105.033211 3613.0 115.054298 46647.0 117.069893 31313.0 131.049637 4745.0 133.065201 5540.0 143.0495 4927.0 145.064926 18375.0 157.011139 33823.0 157.027344 6493.0 158.035843 35291.0 161.059616 294211.0 171.056351 4595.0 173.059586 133339.0 174.031006 105251.0 174.984787 3987.0 185.023193 210680.0 189.054489 234344.0 202.02597 1187803.0 217.049438 7573201.0 234.988541 17432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106299 PEPMASS=239.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methoxsalen CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106299 SCANS=3865 50.20887 1834.0 53.734951 1708.0 56.075249 2526.0 73.957672 2272.0 81.11026 2472.0 92.384903 2890.0 101.421677 1974.0 104.291687 3846.0 106.165321 2096.0 192.909744 2699.0 215.921967 3146.0 239.031097 175033.0 239.088974 4834.0 239.123978 4332.0 239.160583 3314.0 257.041687 4305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106300 PEPMASS=239.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methoxsalen CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106300 SCANS=3866 65.372971 2143.0 71.075996 2148.0 75.507683 2056.0 79.021317 2425.0 86.988411 2339.0 104.290222 2972.0 108.695961 2390.0 119.167778 2117.0 133.465256 2138.0 136.222198 2527.0 151.958237 2102.0 176.9487 2240.0 211.938004 2328.0 215.920319 4566.0 239.031204 152224.0 239.089035 11055.0 239.126663 2611.0 239.162384 3373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106301 PEPMASS=345.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))-N-prop-2-enylca rboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)c1c(O)c2cc(OC)c(OC)cc2n(CC=C)c1=O INCHI=InChI=1S/C18H20N2O5/c1-5-7-19-17(22)15-16(21)11-9-13(24-3)14(25-4)10-12(11)20(8-6-2)18(15)23/h5-6,9-10,21H,1-2,7-8H2,3-4H3,(H,19,22) INCHIAUX=JAWKLKFGWBRHGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106301 SCANS=3867 52.98666 2920.0 53.00267 14152.0 53.761532 3203.0 58.065681 804636.0 87.06752 3879.0 112.436523 3357.0 120.013527 3263.0 128.364166 3716.0 161.0802 4762.0 164.034149 6820.0 176.070816 6738.0 179.057724 829614.0 189.078186 4719.0 190.049103 12916.0 190.086365 14827.0 192.065445 19129.0 192.102463 13816.0 205.072449 25922.0 218.081085 221515.0 220.096802 376362.0 220.673828 3191.0 227.05748 6596.0 228.064987 4194.0 232.060394 57216.0 234.076218 4165.0 236.091919 3664.0 242.043945 7878.0 244.060211 31970.0 245.06929 6203.0 246.075867 21923.0 247.04744 39615.0 247.071304 8984.0 250.069824 39030.0 255.053192 32949.0 256.060059 6219.0 257.067719 14014.0 258.040039 14539.0 260.058197 10244.0 260.091827 28153.0 262.10907 13303.0 269.092957 4158.0 271.071014 60958.0 272.05542 7445.0 273.063477 17621.0 285.087402 4911.0 286.068115 18922.0 286.094879 25929.0 287.076996 33421.0 288.086548 3379638.0 302.138519 70485.0 304.074646 10377.0 304.111938 29801.0 306.096954 2060748.0 308.099548 3523.0 327.134003 177000.0 328.116486 13030.0 345.144348 4391793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106302 PEPMASS=437.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H20O6S/c1-3-28-18-12-10-17(11-13-18)23-24(22(25)20-6-4-5-7-21(20)29-23)30-31(26,27)19-14-8-16(2)9-15-19/h4-15H,3H2,1-2H3 INCHIAUX=PGFUIWZVUGAQMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106302 SCANS=3868 55.018108 4324.0 65.03894 42397.0 67.054497 24264.0 88.667442 3109.0 89.326424 2968.0 91.049004 3882.0 91.054413 62991.0 95.049408 3207.0 109.064934 33408.0 119.059853 40653.0 121.028168 5110.0 126.177368 3171.0 139.021469 8243.0 148.951431 3338.0 155.015945 91017.0 181.063919 6941.0 197.059631 4044.0 210.06778 3613.0 225.054413 69075.0 226.061325 39801.0 232.251175 3339.0 237.054062 13326.0 249.815002 3537.0 253.049133 359979.0 253.084915 122596.0 254.056915 1388056.0 281.08017 101309.0 282.088165 4390354.0 437.104584 3739906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106303 PEPMASS=459.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H20O6S/c1-3-28-18-12-10-17(11-13-18)23-24(22(25)20-6-4-5-7-21(20)29-23)30-31(26,27)19-14-8-16(2)9-15-19/h4-15H,3H2,1-2H3 INCHIAUX=PGFUIWZVUGAQMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106303 SCANS=3869 55.448601 3203.0 66.30571 3116.0 77.870331 3235.0 221.04277 4561.0 275.030853 83188.0 276.037994 6511.0 304.070007 4888994.0 322.079407 13194.0 345.096466 31648.0 395.123779 5087.0 459.086517 3278902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106304 PEPMASS=459.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H20O6S/c1-3-28-18-12-10-17(11-13-18)23-24(22(25)20-6-4-5-7-21(20)29-23)30-31(26,27)19-14-8-16(2)9-15-19/h4-15H,3H2,1-2H3 INCHIAUX=PGFUIWZVUGAQMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106304 SCANS=3870 50.739979 2672.0 55.816181 2591.0 58.72226 2550.0 58.87215 2631.0 64.457283 2525.0 67.116341 3144.0 71.603104 2582.0 73.94693 2683.0 82.392082 3001.0 83.52285 2497.0 90.297531 2730.0 91.576637 2569.0 191.911255 2620.0 197.095123 5406.0 206.426331 2646.0 210.116364 4457.0 210.136154 4117.0 212.81601 2532.0 275.031372 14487.0 285.215057 3395.0 304.07016 1321349.0 315.18689 2733.0 345.097412 5258.0 418.047394 16593.0 436.06012 51600.0 459.086456 945702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106305 PEPMASS=463.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(4 -methoxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C29H38N2O3/c1-4-30(5-2)24-14-12-23(13-15-24)28-26-8-6-7-19-29(26,33)20-21-31(28)27(32)18-11-22-9-16-25(34-3)17-10-22/h9-18,26,28,33H,4-8,19-21H2,1-3H3/b18-11+ INCHIAUX=SZGUWLDVMTURRF-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106305 SCANS=3871 67.054512 23011.0 92.379799 14998.0 98.713966 14974.0 109.100861 63914.0 121.065102 27873.0 121.088531 20266.0 125.09594 62626.0 133.064545 178353.0 134.072556 304302.0 134.096497 175559.0 136.112167 126501.0 147.091644 99177.0 147.103073 15421.0 148.075607 332574.0 148.110855 16668.0 150.091248 60160.0 154.122437 768138.0 157.980606 15381.0 160.099152 20175.0 160.112457 76310.0 161.059586 9652366.0 162.114594 71029.0 162.128052 96055.0 173.106812 77848.0 174.114883 164587.0 175.12294 378640.0 176.327362 17326.0 177.103088 15896.0 187.121643 17021.0 188.093887 24865.0 188.129837 35929.0 189.090683 81718.0 203.117523 22057.0 204.125763 68745.0 211.004379 23362.0 211.135468 25015.0 214.14624 20570.0 215.119156 23164.0 217.132965 143518.0 225.101608 21414.0 227.153198 33712.0 229.132416 56340.0 231.146515 21147.0 232.097778 61321.0 238.122009 98837.0 239.167923 34998.0 240.124893 68405.0 240.17215 21523.0 243.149353 28000.0 253.145981 1839227.0 254.152573 32716.0 254.177338 337873.0 255.184998 668951.0 256.132904 189004.0 256.192474 341075.0 257.175476 75347.0 257.201416 119182.0 265.147156 29914.0 266.154358 61381.0 271.180054 1963243.0 272.158813 20558.0 272.187805 1303993.0 273.195648 2859708.0 274.182709 20784.0 278.113098 21393.0 280.134216 26633.0 281.163696 101150.0 282.172699 342686.0 284.164978 78773.0 285.232239 36711.0 289.130615 27860.0 292.1315 158234.0 293.163452 61545.0 293.201111 31185.0 295.153625 161184.0 296.15979 46086.0 299.175507 224874.0 300.183075 261536.0 307.143402 83275.0 308.152252 90230.0 309.15976 466597.0 309.194763 45329.0 311.20929 65006.0 313.190704 183617.0 314.173431 140914.0 319.143433 67624.0 320.151031 346095.0 321.158966 1667815.0 322.168427 20346.0 335.174561 2114845.0 388.250305 37751.0 391.200104 86224.0 415.23999 177888.0 416.244232 119643.0 417.252808 2705319.0 419.235596 29270.0 433.246765 189723.0 434.254883 259097.0 448.273987 30256.0 460.725586 24585.0 463.294647 67581608.0 465.885864 29223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106306 PEPMASS=232.151 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(4 -methoxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C29H38N2O3/c1-4-30(5-2)24-14-12-23(13-15-24)28-26-8-6-7-19-29(26,33)20-21-31(28)27(32)18-11-22-9-16-25(34-3)17-10-22/h9-18,26,28,33H,4-8,19-21H2,1-3H3/b18-11+ INCHIAUX=SZGUWLDVMTURRF-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106306 SCANS=3872 51.968498 2628.0 64.07621 2662.0 67.054604 2753.0 80.060623 2580.0 83.358307 2721.0 103.053833 4195.0 109.101143 5140.0 112.430702 2872.0 113.582817 2758.0 121.064774 46371.0 121.089188 3026.0 122.096497 50511.0 132.069443 3124.0 133.064697 157515.0 134.069046 2586.0 134.096695 19689.0 134.606857 5983.0 135.104294 3555.0 136.112167 43807.0 147.104263 15222.0 148.099457 4969.0 149.1073 5615.0 149.133713 2634.0 150.127411 20601.0 154.122437 4356.0 156.109116 5488.0 161.059601 2543930.0 161.107162 124573.0 162.062958 119066.0 162.11261 5528.0 162.127274 4851.0 169.099289 4899.0 174.127304 5154.0 175.123413 3535.0 177.138916 11864.0 185.406555 3586.0 187.625916 3734.0 190.08606 17108.0 190.146011 5269.0 198.127487 4886.0 208.954437 4243.0 211.872253 2687.0 212.143478 2699.0 213.96875 15820.0 217.838257 3236.0 223.145828 305609.0 223.647202 52846.0 226.159103 18114.0 227.168442 37499.0 228.173553 4155.0 232.151932 11137.0 255.184479 20053.0 256.207306 135723.0 257.203766 17248.0 268.205597 3024.0 283.215912 22737.0 285.232056 1628960.0 286.235199 140173.0 301.227356 11003.0 304.24469 22542.0 376.779663 3233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106307 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isosakuranetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=HMUJXQRRKBLVOO-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106307 SCANS=3873 60.88512 2817.0 65.002899 4781.0 69.544571 2238.0 78.958649 2341.0 80.170578 2442.0 83.013771 4802.0 88.128067 2179.0 88.314217 2535.0 104.291397 2444.0 107.013496 20665.0 148.956238 2680.0 151.003586 121272.0 164.01178 26169.0 175.076324 12663.0 182.531723 2434.0 184.054214 2947.0 186.032471 3656.0 187.040573 4270.0 196.001266 69930.0 198.068909 12253.0 199.07634 5028.0 201.055771 23473.0 217.087112 4610.0 226.063095 12766.0 241.056595 3331.0 241.087341 35620.0 243.067047 11382.0 269.043915 3953.0 270.053558 102349.0 285.076904 1135288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106308 PEPMASS=287.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isosakuranetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=HMUJXQRRKBLVOO-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106308 SCANS=3874 51.121769 24410.0 51.124069 17969.0 54.222919 17080.0 63.933289 19417.0 67.018318 71290.0 68.997681 41799.0 73.942703 21453.0 81.093033 20171.0 82.386009 17030.0 96.326607 19365.0 96.863052 19327.0 97.028702 18855.0 103.05397 24172.0 105.069977 42065.0 108.510071 17827.0 109.06469 99729.0 111.007599 39938.0 118.04142 40453.0 121.064774 493711.0 123.044342 33413.0 125.339859 22607.0 129.018097 35011.0 133.064804 2135923.0 135.043961 143045.0 135.080444 681592.0 135.090912 24060.0 136.189163 23447.0 137.059677 925241.0 151.03894 230356.0 153.018219 33424106.0 161.059677 24075638.0 171.028763 1242146.0 175.075714 41481.0 177.090515 75846.0 179.033783 704549.0 203.070267 471530.0 203.090027 26277.0 221.081573 121639.0 238.061691 25393.0 245.079727 265011.0 269.080231 382318.0 272.069702 39139.0 285.831573 28795.0 287.091095 86091896.0 288.358093 35494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106309 PEPMASS=571.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isosakuranetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=HMUJXQRRKBLVOO-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106309 SCANS=3875 55.49371 2699.0 58.010841 2485.0 63.883831 2742.0 82.40757 3137.0 104.297562 3201.0 128.897751 2938.0 157.983627 2709.0 286.36911 3008.0 297.964874 2817.0 434.87326 3900.0 502.852783 2953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106310 PEPMASS=148.094 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056305 CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19?/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-VKFAAQBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106310 SCANS=3876 50.632648 3361.0 54.786869 4253.0 55.05468 213890.0 56.049938 46738.0 56.058048 8538.0 57.057659 9230.0 57.571209 3709.0 65.038971 94936.0 67.054604 4259576.0 68.049782 100192.0 68.057907 115071.0 69.053383 6131.0 69.057587 113815.0 69.070183 105277.0 69.074112 6480.0 70.065468 48190.0 73.957207 4194.0 74.096893 4079.0 79.054459 177502.0 80.049713 716188.0 81.057716 246879.0 81.070091 1038905.0 82.065331 790269.0 82.07309 36032.0 82.399597 4664.0 83.06855 15876.0 83.073196 142620.0 83.08548 5798.0 84.0755 5968.0 84.080902 97397.0 86.049896 3921.0 91.054192 30808.0 92.049477 115674.0 92.5513 4928.0 93.057564 4931.0 93.069847 46190.0 94.047012 111106.0 94.06514 227315.0 94.07785 40570.0 94.548576 5406.0 95.073212 219160.0 95.085533 468780.0 96.080841 172654.0 96.088226 13710.0 98.049454 41898.0 98.096413 253686.0 100.046898 1155689.0 100.548721 66445.0 101.054703 1759984.0 101.556511 141785.0 104.559738 6362.0 105.057373 21021.0 105.069359 28485.0 107.054626 78129.0 107.085518 119836.0 107.556419 5793.0 108.080643 464860.0 108.093628 20349.0 109.087898 22810.0 109.10112 879501.0 110.096527 9299.0 110.104553 42214.0 111.057053 21908.0 113.05468 22195.0 114.062218 19160.0 118.06485 21861.0 118.747192 3801.0 120.062477 406387.0 120.564056 42840.0 121.070328 192413.0 121.571587 17201.0 122.096298 334769.0 123.100021 15821.0 127.070442 126864.0 127.572433 15934.0 129.057831 8311.0 130.065063 783882.0 131.068359 51776.0 132.080444 41299.0 133.052109 131490.0 134.056274 5502.0 134.078262 7684.0 136.112 397313.0 137.119995 152161.0 138.123077 4421.0 142.065308 7074.0 143.072968 22140.0 144.080551 26392.0 148.093719 4901763.0 148.595291 607394.0 154.065369 26090.0 156.081406 7553.0 157.052109 22469.0 158.059982 1091155.0 158.082001 154447.0 159.067825 3989075.0 159.091599 3088925.0 160.074707 755333.0 160.09465 185400.0 161.047333 24095.0 161.078644 37307.0 168.607178 18153.0 169.075089 9060.0 170.059494 7642.0 171.092789 6231.0 172.076126 33760.0 172.098465 5681.0 183.091858 33525.0 184.076279 6982.0 185.070312 57442.0 185.106735 5786.0 186.091156 22151.0 187.086319 3558798.0 188.089798 248440.0 189.101349 5564.0 199.086563 57154.0 201.101898 258373.0 202.105133 22228.0 210.154617 7628.0 212.106583 5889.0 213.101151 35231.0 226.122147 5805.0 226.145844 9599.0 227.117249 6946.0 227.153351 5648.0 239.118073 5676.0 241.13356 64449.0 242.135406 4854.0 253.131943 8536.0 255.148361 152773.0 256.151001 8984.0 266.152618 15768.0 275.599609 4110.0 307.08316 4241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106311 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056305 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19?/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-VKFAAQBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106311 SCANS=3877 55.05497 4671.0 56.05014 5105.0 58.065979 24109.0 65.039169 5137.0 66.56131 3394.0 66.744423 3364.0 67.054581 66491.0 68.050003 6397.0 69.053589 4405.0 69.057877 18100.0 69.604103 3290.0 70.065773 24414.0 70.18396 3072.0 79.054466 117856.0 80.049767 31766.0 81.070068 318808.0 82.065353 79845.0 84.08123 7564.0 91.054779 15514.0 92.376953 4219.0 93.070351 19834.0 94.065536 20210.0 95.07338 9207.0 95.085892 15748.0 96.08075 40002.0 105.070152 24826.0 106.065033 5410.0 107.085823 22866.0 108.080627 46076.0 109.088501 4909.0 109.101349 4343.0 110.09626 98029.0 120.081078 7999.0 122.096313 42691.0 124.111679 26259.0 130.064972 307234.0 132.080521 35882.0 134.096405 112613.0 135.104462 29885.0 136.111588 55135.0 137.11998 3581.0 138.128036 20976.0 142.064819 64027.0 143.072845 36089.0 144.08075 77382.0 148.111755 6617.0 152.108383 4188.0 154.064728 83293.0 154.077454 5523.0 155.073227 5970.0 156.044678 7181.0 156.080444 129554.0 158.060104 8681.0 159.068481 21376.0 166.065933 16345.0 166.122345 112222.0 166.13765 5655.0 167.073593 16952.0 168.080429 159103.0 169.075333 30560.0 170.097214 14390.0 171.091766 9156.0 172.074814 31520.0 180.079544 36959.0 181.075424 7172.0 182.096863 23677.0 183.091858 27390.0 184.076263 8009.0 192.080246 7174.0 194.095505 25994.0 195.091522 8323.0 196.111664 44721.0 197.106476 57030.0 204.080078 7228.0 205.089417 5329.0 206.096466 22599.0 208.111847 24353.0 209.107941 20947.0 210.127991 15538.0 218.094788 13719.0 219.105087 13569.0 220.112534 18879.0 220.634811 4044.0 221.108276 8059.0 222.114822 18059.0 223.122147 79642.0 224.142136 15060.0 232.111893 15112.0 234.127365 113832.0 235.122177 57654.0 236.126953 35540.0 246.128189 22779.0 248.142776 56448.0 249.138748 20074.0 252.137238 25532.0 266.154053 16200.0 267.186493 7251.0 275.152039 7984.0 277.169312 1113319.0 293.87326 23732.0 295.17981 18882842.0 296.495575 27131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106312 PEPMASS=325.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(4-fluorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1 INCHI=InChI=1S/C19H17FN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-9,16-17,21-22H,10H2,1H3 INCHIAUX=JIQYBJXVKDJNDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106312 SCANS=3878 50.81625 3808.0 57.706211 3799.0 60.044849 76720.0 78.008636 3899.0 88.039352 2291459.0 94.737671 4732.0 109.044357 44222.0 115.054787 6717.0 121.044662 4537.0 124.055573 69131.0 130.064835 212320.0 136.055634 127133.0 136.066162 7686.0 136.215775 5777.0 139.056091 6378.0 142.06488 50980.0 143.072479 30877.0 144.043762 36076.0 144.080185 31245.0 158.095886 8197.0 160.075348 1286436.0 170.059509 91737.0 188.070328 15358.0 194.062149 16434.0 196.076706 272835.0 197.075027 16859.0 202.085846 2031846.0 211.091293 25208.0 212.471741 7096.0 217.08905 31322.0 218.096115 184028.0 221.075882 90731.0 222.069061 34421.0 223.078781 155180.0 224.086487 1670782.0 235.079819 6893.0 236.086334 177475.0 237.094299 81699.0 237.151428 22492.0 238.101974 22065840.0 239.058701 21932.0 239.097412 38366.0 248.085373 33099.0 265.111908 106086.0 293.107819 7104.0 296.107269 21866.0 308.107117 93475.0 325.133606 7205202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106313 PEPMASS=323.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 1-(4-fluorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1 INCHI=InChI=1S/C19H17FN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-9,16-17,21-22H,10H2,1H3 INCHIAUX=JIQYBJXVKDJNDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106313 SCANS=3879 53.823502 2142.0 61.7757 2665.0 100.891823 2105.0 174.955994 3945.0 234.07254 27146.0 236.088181 177094.0 259.979645 2898.0 323.120209 252310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106314 PEPMASS=394.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C21H19N3O3S/c1-3-26-15-10-8-14(9-11-15)20-22-18(13(2)27-20)12-28-21-23-17-7-5-4-6-16(17)19(25)24-21/h4-11H,3,12H2,1-2H3,(H,23,24,25) INCHIAUX=XFNBMSHPJYQJEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106314 SCANS=3880 66.729286 2656.0 73.937828 2912.0 97.836868 2771.0 104.26506 4851.0 118.630257 4459.0 120.044647 19798.0 122.821457 3164.0 130.141647 3127.0 136.184082 3423.0 148.062698 5139.0 148.075607 103775.0 173.330566 3728.0 183.82695 2713.0 187.064194 3266.0 188.070709 75399.0 209.449203 3181.0 216.101883 4389318.0 257.128204 17775.0 353.061493 4360.0 362.068298 15313.0 373.574219 7056.0 394.121765 146174.0 394.246277 4253.0 765.86377 3457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106315 PEPMASS=416.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C21H19N3O3S/c1-3-26-15-10-8-14(9-11-15)20-22-18(13(2)27-20)12-28-21-23-17-7-5-4-6-16(17)19(25)24-21/h4-11H,3,12H2,1-2H3,(H,23,24,25) INCHIAUX=XFNBMSHPJYQJEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106315 SCANS=3881 53.919849 2751.0 96.777206 2628.0 118.639267 3366.0 120.044312 24888.0 148.075531 97789.0 161.471512 3150.0 178.676331 2773.0 188.070801 55313.0 201.008942 69707.0 206.582794 3051.0 216.101807 1311716.0 416.103424 2956715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106316 PEPMASS=392.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C21H19N3O3S/c1-3-26-15-10-8-14(9-11-15)20-22-18(13(2)27-20)12-28-21-23-17-7-5-4-6-16(17)19(25)24-21/h4-11H,3,12H2,1-2H3,(H,23,24,25) INCHIAUX=XFNBMSHPJYQJEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106316 SCANS=3882 50.46666 2668.0 57.97514 78417.0 61.46006 2288.0 66.93959 2359.0 104.442322 2757.0 136.203918 3223.0 145.040314 3717.0 176.00502 9907.0 177.012939 1105527.0 179.980576 2623.0 243.046677 5744.0 266.865906 2576.0 338.169434 2820.0 338.858398 3114.0 344.77182 2538.0 371.975342 3820.0 392.107544 606009.0 400.311401 2999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106317 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=VGALFAWDSNRXJK-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106317 SCANS=3883 51.023289 2843.0 65.038963 26130.0 88.039673 10282.0 90.046883 3110.0 91.054337 6327507.0 91.278976 3480.0 92.381828 3167.0 97.318138 2793.0 102.948372 3490.0 104.291344 3360.0 114.946983 4280.0 125.963333 5023.0 132.028824 6475.0 136.112061 4497.0 136.394333 3103.0 137.963745 13176.0 141.958527 12813.0 142.966827 3677.0 153.959045 40196.0 155.974609 86049.0 156.982651 24308.0 159.945465 17441.0 159.968506 5388.0 160.928925 2959.0 164.069931 29206.0 177.956223 56499.0 178.085983 33976.0 182.961044 11515.0 200.972137 196497.0 224.091293 416888.0 226.042984 25122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106318 PEPMASS=222.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=VGALFAWDSNRXJK-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106318 SCANS=3884 53.3722 1930.0 56.384911 2307.0 59.098061 2999.0 60.622162 2402.0 70.029587 75516.0 70.736557 2157.0 71.013542 162739.0 72.008873 67651.0 73.47332 2197.0 73.977638 2897.0 75.856422 2239.0 83.007561 2124.0 85.017021 16421.0 86.024689 18948.0 104.319641 2664.0 107.05011 26081.0 112.003906 76003.0 114.019592 972033.0 117.006927 3074.0 124.638817 2203.0 131.050293 4735.0 133.066071 20424.0 146.525116 2299.0 161.060669 65464.0 168.242142 2571.0 205.050461 147078.0 221.842896 10897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106319 PEPMASS=246.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=VGALFAWDSNRXJK-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106319 SCANS=3885 75.947861 2130.0 87.188942 2043.0 89.965446 2243.0 92.38472 2861.0 119.631897 2265.0 119.74115 2206.0 120.901863 2293.0 121.10627 2151.0 131.046494 2981.0 142.822357 2517.0 163.646072 2108.0 229.04657 3392.0 246.073318 399122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106320 PEPMASS=316.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-methyl(2H-benzo[3,4-d]1,3-dioxolen-5-yl))carboxamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc3c(cc2C)OCO3)cc1OC INCHI=InChI=1S/C17H17NO5/c1-10-6-15-16(23-9-22-15)8-12(10)18-17(19)11-4-5-13(20-2)14(7-11)21-3/h4-8H,9H2,1-3H3,(H,18,19) INCHIAUX=HPPOQVMYMMZSHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106320 SCANS=3886 55.62302 6476.0 55.62553 4207.0 68.997513 7388.0 73.280701 3694.0 77.038933 6389.0 79.054337 36481.0 82.041527 4657.0 89.547607 3982.0 92.025879 8025.0 92.359703 4031.0 94.041313 9113.0 95.012367 5858.0 95.049072 5257.0 98.036057 18895.0 105.101303 3571.0 107.049026 99362.0 109.028122 33331.0 109.064949 16516.0 110.647614 4031.0 111.007812 7959.0 120.04306 5102.0 122.036682 21910.0 123.043472 19531.0 124.051758 1076859.0 125.059967 6146.0 126.031219 34521.0 135.043869 271784.0 136.187729 4585.0 139.075211 1720335.0 141.053909 9104.0 148.038879 40911.0 150.054794 399365.0 151.074692 7030.0 153.053726 7798.0 155.070251 53809.0 165.054459 10945096.0 166.057159 34143.0 178.049469 183807.0 178.49614 4511.0 203.795685 4272.0 258.112457 15296.0 298.108704 5585.0 301.094147 23836.0 316.117218 16930640.0 317.573273 8597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106321 PEPMASS=338.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-methyl(2H-benzo[3,4-d]1,3-dioxolen-5-yl))carboxamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc3c(cc2C)OCO3)cc1OC INCHI=InChI=1S/C17H17NO5/c1-10-6-15-16(23-9-22-15)8-12(10)18-17(19)11-4-5-13(20-2)14(7-11)21-3/h4-8H,9H2,1-3H3,(H,18,19) INCHIAUX=HPPOQVMYMMZSHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106321 SCANS=3887 53.314251 2223.0 58.909969 2994.0 66.728889 3342.0 73.715927 3154.0 97.77684 2709.0 118.625999 4260.0 213.881622 3206.0 229.973389 2660.0 270.926086 2970.0 307.68689 3147.0 323.076019 4160.0 338.099274 4769920.0 339.716064 6319.0 356.10907 47798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106322 PEPMASS=314.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-methyl(2H-benzo[3,4-d]1,3-dioxolen-5-yl))carboxamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc3c(cc2C)OCO3)cc1OC INCHI=InChI=1S/C17H17NO5/c1-10-6-15-16(23-9-22-15)8-12(10)18-17(19)11-4-5-13(20-2)14(7-11)21-3/h4-8H,9H2,1-3H3,(H,18,19) INCHIAUX=HPPOQVMYMMZSHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106322 SCANS=3888 55.95504 2009.0 60.555229 2159.0 66.743393 2269.0 73.952408 2665.0 118.651482 3107.0 121.05365 4958.0 123.009201 8835.0 135.291107 2209.0 148.040375 3067.0 149.048203 5555.0 174.636581 2375.0 209.247116 2693.0 209.265411 2248.0 256.059601 4726.0 270.076721 5443.0 271.084961 11399.0 284.05481 16151.0 285.101349 8056.0 286.107025 15772.0 298.07312 3033.0 299.079315 9004.0 314.103668 214242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106323 PEPMASS=350.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-methyl(2H-benzo[3,4-d]1,3-dioxolen-5-yl))carboxamid e CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc3c(cc2C)OCO3)cc1OC INCHI=InChI=1S/C17H17NO5/c1-10-6-15-16(23-9-22-15)8-12(10)18-17(19)11-4-5-13(20-2)14(7-11)21-3/h4-8H,9H2,1-3H3,(H,18,19) INCHIAUX=HPPOQVMYMMZSHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106323 SCANS=3889 51.111561 2001.0 51.96278 1948.0 56.138458 2153.0 73.943047 2203.0 83.06002 2212.0 84.328468 2181.0 96.875923 2329.0 114.565086 2475.0 118.641647 2370.0 250.475693 2793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106324 PEPMASS=406.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C21H24ClNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=XPGFHNDBGHFQQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106324 SCANS=3890 61.837791 3035.0 63.899151 2676.0 82.395317 3286.0 82.400421 3892.0 92.376068 4818.0 118.651917 3719.0 161.083984 4450.0 188.069931 6255.0 206.080841 2131302.0 248.127548 2595933.0 329.575378 2850.0 331.059052 4354.0 346.082977 89940.0 358.626038 3130.0 406.140167 60445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106325 PEPMASS=404.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C21H24ClNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=XPGFHNDBGHFQQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106325 SCANS=3891 52.347672 2674.0 53.303471 3048.0 54.902199 2768.0 92.384293 3413.0 94.191322 2867.0 99.392441 3327.0 141.982574 901852.0 148.040222 4460.0 157.005997 302537.0 158.060974 12315.0 160.076599 56961.0 162.055832 5018.0 168.85556 3095.0 174.056992 2808.0 192.102753 2684.0 202.124512 4467.0 203.058563 67710.0 204.066422 35211.0 227.4319 3596.0 235.047821 32614.0 246.113388 412124.0 293.067932 4432.0 308.092468 3473.0 314.025696 4081.0 329.04483 7054.0 344.070282 18765.0 404.126923 2819513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106326 PEPMASS=428.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C21H24ClNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=XPGFHNDBGHFQQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106326 SCANS=3892 71.550667 2649.0 75.324432 2618.0 86.682426 2917.0 98.037567 2920.0 127.359589 2849.0 177.634323 2472.0 184.072983 16352.0 227.058289 2988.0 228.06308 34508.0 328.397888 2948.0 386.07547 104046.0 387.036896 11158.0 428.122742 3440207.0 446.133148 28463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106327 PEPMASS=450.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C21H24ClNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=XPGFHNDBGHFQQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106327 SCANS=3893 50.337479 2092.0 54.379189 2356.0 67.980232 2205.0 125.85009 2613.0 129.239136 2881.0 141.982574 37064.0 155.178421 2279.0 171.757629 2260.0 180.151764 2316.0 207.991165 14436.0 246.113327 28886.0 266.996857 3421.0 404.126831 211891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106328 PEPMASS=253.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-4-hydroxy-7-methyl-3-nitrochromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(=O)c([N+](=O)[O-])c(O)c2cc1Cl INCHI=InChI=1S/C10H6ClNO5/c1-4-2-7-5(3-6(4)11)9(13)8(12(15)16)10(14)17-7/h2-3,13H,1H3 INCHIAUX=ARQXTWGOJYMQRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106328 SCANS=3894 67.803703 2726.0 88.743713 2666.0 100.017731 2964.0 104.291496 3138.0 104.994583 2593.0 125.220543 2505.0 127.701027 2977.0 136.217117 3652.0 163.179977 3193.0 166.00705 5489.0 166.990753 6409.0 209.997757 62274.0 253.706284 5344.0 253.986435 5402687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106329 PEPMASS=306.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-dichlorophenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(Cl)ccc1Cl)N1CCc2ccccc2C1 INCHI=InChI=1S/C16H13Cl2NO/c17-13-5-6-15(18)14(9-13)16(20)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2 INCHIAUX=DTNCKZCYLUPFQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106329 SCANS=3895 58.539532 2642.0 73.948662 3497.0 82.391197 2846.0 90.976913 5038.0 91.05442 3270.0 93.069832 20800.0 98.905586 3058.0 104.277473 4620.0 105.069946 17354.0 107.085709 3998.0 107.966721 12546.0 117.069939 61583.0 132.080704 5483.0 135.080688 24592.0 144.960464 3265.0 160.075943 6952.0 171.972076 16378.0 172.955612 2530765.0 190.96582 21931.0 201.98349 3865.0 220.934814 4185.0 304.665344 3784.0 306.044434 5018136.0 307.431366 4493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106330 PEPMASS=328.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-dichlorophenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(Cl)ccc1Cl)N1CCc2ccccc2C1 INCHI=InChI=1S/C16H13Cl2NO/c17-13-5-6-15(18)14(9-13)16(20)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2 INCHIAUX=DTNCKZCYLUPFQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106330 SCANS=3896 66.74337 2165.0 82.397072 2339.0 87.664108 2386.0 129.140213 2313.0 129.987457 3601.0 130.446915 2663.0 136.2099 2353.0 214.518936 2769.0 258.806763 2195.0 328.026367 282225.0 346.036438 4122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106331 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106331 SCANS=3897 52.595901 7787.0 57.034149 31157.0 59.042381 8994.0 65.002899 18380.0 73.968941 8173.0 75.025093 7001.0 75.657013 6941.0 77.719803 6810.0 81.034416 910558.0 83.013489 204757.0 85.309608 7152.0 87.539963 7655.0 92.397797 11932.0 93.034607 162189.0 95.050179 12759.0 99.045029 13316.0 104.305801 10672.0 106.115227 6979.0 107.013908 41169.0 118.681252 8000.0 119.050346 2011064.0 123.045326 2786532.0 125.024544 1349799.0 135.045456 13857.0 136.236206 8150.0 141.976242 9131.0 145.02887 10116.0 147.044846 10908.0 149.024704 49019.0 151.003891 225887.0 163.076736 13998.0 166.027069 80231.0 166.470016 13800.0 167.035217 13624329.0 167.603104 13806.0 179.035309 313286.0 182.716949 8253.0 185.05954 8473.0 187.076355 144043.0 189.05571 235666.0 211.076279 12497.0 211.101242 9833.0 211.121567 9115.0 229.08725 359589.0 255.067429 18772.0 267.032349 9553.0 271.895355 33245.0 273.077179 22979272.0 274.265198 23232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106332 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106332 SCANS=3898 52.595749 4506.0 53.843719 4081.0 57.034149 15439.0 57.041111 3393.0 65.002876 16079.0 81.034317 495326.0 82.390823 5080.0 83.01339 126186.0 93.03434 92184.0 95.049957 7434.0 99.044647 14910.0 104.278679 5541.0 107.013802 23488.0 118.643707 5020.0 119.050041 1038769.0 122.037773 4465.0 123.044991 1530452.0 125.024162 677959.0 135.045029 8907.0 145.065796 4398.0 147.045349 9550.0 149.024017 29749.0 151.003494 119978.0 151.016647 7255.0 155.039276 4383.0 163.075958 14278.0 165.275452 3718.0 166.027023 44464.0 167.034653 7467646.0 179.034653 204825.0 185.062119 4101.0 187.076309 81194.0 189.055283 128244.0 189.072372 5391.0 213.383347 5252.0 229.086807 175182.0 229.111801 7411.0 231.067154 5568.0 255.066147 19326.0 273.076721 12176202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106333 PEPMASS=275.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106333 SCANS=3899 53.039261 6552.0 55.71534 2783.0 56.781601 3024.0 66.705482 2966.0 66.953743 2959.0 79.054359 5751.0 81.463966 2908.0 85.028763 5466.0 88.602722 3002.0 107.049103 7174699.0 121.064919 18997.0 127.038834 100002.0 140.954483 3522.0 149.046051 6284.0 149.059677 170381.0 151.038757 53704.0 167.071198 3467.0 169.049469 1479185.0 181.049072 22732.0 211.201172 3501.0 232.053802 3129.0 234.988602 3828.0 257.080902 15710.0 275.091034 658729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106334 PEPMASS=275.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106334 SCANS=3900 51.023609 2734.0 64.717201 2706.0 79.054459 4226.0 82.391983 2669.0 83.409653 2843.0 103.112732 2673.0 107.04911 3145703.0 118.644928 3431.0 121.064873 5580.0 127.038803 39725.0 128.264404 2828.0 149.059586 82705.0 151.039291 19788.0 169.049393 595926.0 176.327255 2530.0 181.049774 9963.0 187.709045 2634.0 197.419296 3187.0 205.987854 2596.0 229.818893 2776.0 248.747589 2719.0 257.081055 3181.0 260.911896 2733.0 275.091003 287322.0 296.512115 3101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106335 PEPMASS=547.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106335 SCANS=3901 56.842899 2647.0 82.42189 3399.0 94.919197 2609.0 100.012573 2571.0 119.050468 5722.0 123.045273 19961.0 125.024567 2933.0 136.244568 3260.0 167.03511 112990.0 179.035049 3885.0 206.711578 3344.0 270.807129 3132.0 273.077087 380977.0 333.747314 3145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106336 PEPMASS=547.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106336 SCANS=3902 53.277302 2543.0 82.398827 4320.0 86.864578 3034.0 123.04525 3395.0 167.034531 43725.0 220.639435 2921.0 273.076721 145186.0 329.596161 3009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106337 PEPMASS=346.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(1-methylbeta-carbolin-3-yl)carbonylamino]benzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12 INCHI=InChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26) INCHIAUX=JXKKWYPQTJBSEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106337 SCANS=3903 58.81665 3341.0 70.866226 3344.0 77.400917 3802.0 98.666313 3700.0 101.747513 3941.0 104.276947 4994.0 120.044312 493526.0 136.191956 5041.0 145.862823 3582.0 181.04895 4252.0 181.075241 149142.0 182.084503 5098.0 199.086411 4625707.0 201.090317 6683.0 209.070511 94537.0 212.055298 3828.0 222.102509 35969.0 227.081238 6004368.0 229.08432 5768.0 304.148529 27178.0 305.152069 142202.0 313.150574 14788.0 328.107513 497787.0 344.463104 4050.0 345.109222 5519.0 346.118011 7761583.0 347.784241 5447.0 530.602173 4151.0 583.2099 4805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106338 PEPMASS=344.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(1-methylbeta-carbolin-3-yl)carbonylamino]benzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12 INCHI=InChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26) INCHIAUX=JXKKWYPQTJBSEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106338 SCANS=3904 53.679249 2769.0 57.294651 2319.0 62.995201 3109.0 62.99897 2789.0 92.050682 28364.0 104.294594 3166.0 118.029137 11409.0 135.021713 2854.0 135.86377 2589.0 136.040527 195260.0 154.236877 2441.0 162.019485 17512.0 181.077393 255636.0 206.072632 11734.0 225.067139 5532.0 237.026031 2726.0 257.109314 3621.0 272.119659 6350.0 284.082001 11272.0 298.098755 6159.0 300.114502 1062060.0 326.093536 15028.0 343.983704 57214.0 344.104523 1954611.0 503.873749 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106339 PEPMASS=689.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(1-methylbeta-carbolin-3-yl)carbonylamino]benzoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12 INCHI=InChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26) INCHIAUX=JXKKWYPQTJBSEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106339 SCANS=3905 66.74411 4309.0 84.967918 3212.0 92.050362 3853.0 114.340508 3098.0 118.657356 3644.0 136.040619 52813.0 156.010284 2868.0 179.098587 3592.0 181.07724 68356.0 194.125656 3088.0 199.987442 3046.0 209.11438 6956.0 228.935623 3078.0 300.114655 272261.0 344.104431 878011.0 443.468719 3482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106340 PEPMASS=368.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(1-methylbeta-carbolin-3-yl)carbonylamino]benzoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12 INCHI=InChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26) INCHIAUX=JXKKWYPQTJBSEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106340 SCANS=3906 65.033501 2301.0 92.363724 4105.0 101.1483 2334.0 101.851898 2552.0 118.636551 2692.0 185.374817 2511.0 199.087097 3015.0 233.39209 2601.0 249.063416 73025.0 368.100128 551347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106341 PEPMASS=394.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl}-N-(3-methylphenyl)car boxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3cccc(C)c3)cc2)n1 INCHI=InChI=1S/C22H23N3O2S/c1-3-5-18-13-20(26)25-22(24-18)28-14-16-8-10-17(11-9-16)21(27)23-19-7-4-6-15(2)12-19/h4,6-13H,3,5,14H2,1-2H3,(H,23,27)(H,24,25,26) INCHIAUX=YFFZBDJDBQOLAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106341 SCANS=3907 58.46307 2389.0 66.046959 4392.0 78.986389 2751.0 89.038986 2931.0 89.309502 2793.0 106.065361 10655.0 107.049141 5365.0 116.016548 2969.0 118.041191 257518.0 119.049103 62702.0 132.044327 236356.0 146.059875 3443.0 148.021317 31469.0 149.005524 68554.0 155.081161 6525.0 158.016434 48329.0 169.100876 3729.0 179.085983 4655.0 181.086868 22145.0 194.096054 4505.0 195.064758 3643.0 196.111954 217170.0 198.079056 12784.0 206.096817 5726.0 209.081863 3316.0 211.084259 4386.0 223.098343 16813.0 224.106689 938064.0 226.109894 62467.0 227.117874 4818.0 228.102051 6676.0 231.058228 12943.0 235.089706 3176.0 238.068741 12455.0 249.071655 3851.0 253.09726 3209.0 254.103989 28587.0 259.089417 140785.0 265.133636 13029.0 273.068756 10989.0 287.084412 463463.0 288.0578 3787.0 291.078918 72629.0 305.094757 466267.0 306.06958 6128.0 343.166901 3795.0 362.058411 5490.0 376.14624 40219.0 394.090515 63741.0 394.157562 1492670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106342 PEPMASS=392.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl}-N-(3-methylphenyl)car boxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3cccc(C)c3)cc2)n1 INCHI=InChI=1S/C22H23N3O2S/c1-3-5-18-13-20(26)25-22(24-18)28-14-16-8-10-17(11-9-16)21(27)23-19-7-4-6-15(2)12-19/h4,6-13H,3,5,14H2,1-2H3,(H,23,27)(H,24,25,26) INCHIAUX=YFFZBDJDBQOLAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106342 SCANS=3908 51.331902 2648.0 57.972469 3754.0 57.975361 91902.0 58.316971 2537.0 66.759247 2595.0 67.929916 2638.0 73.971123 3554.0 92.405487 3064.0 118.689346 3655.0 122.621567 3217.0 132.045624 3516.0 135.056381 6438.0 137.006836 36119.0 137.072159 162066.0 140.004623 20443.0 153.012146 5163.0 153.662415 3592.0 168.036469 67219.0 169.044312 109476.0 171.995438 7062.0 181.043793 16137.0 182.069656 3631.0 216.085358 6646.0 225.103546 77773.0 240.049057 25037.0 241.056213 6347.0 249.105103 4314.0 254.064331 170190.0 256.080322 32121.0 259.092987 5204.0 270.059509 13054.0 280.06781 14644.0 306.085083 3213.0 315.151001 4278.0 349.137512 31073.0 350.122284 4229.0 358.156555 640143.0 359.163818 6041.0 390.120636 3563.0 391.137665 6394.0 392.144531 3453246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106343 PEPMASS=416.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl}-N-(3-methylphenyl)car boxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3cccc(C)c3)cc2)n1 INCHI=InChI=1S/C22H23N3O2S/c1-3-5-18-13-20(26)25-22(24-18)28-14-16-8-10-17(11-9-16)21(27)23-19-7-4-6-15(2)12-19/h4,6-13H,3,5,14H2,1-2H3,(H,23,27)(H,24,25,26) INCHIAUX=YFFZBDJDBQOLAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106343 SCANS=3909 58.564442 2954.0 84.148537 2545.0 104.306847 3415.0 122.15995 2776.0 128.082748 2727.0 129.408325 3013.0 130.255417 2594.0 161.067993 14218.0 171.746246 2908.0 185.438004 2851.0 278.061279 12501.0 280.077393 16416.0 370.665161 3142.0 416.139648 3460021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106344 PEPMASS=785.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl}-N-(3-methylphenyl)car boxamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3cccc(C)c3)cc2)n1 INCHI=InChI=1S/C22H23N3O2S/c1-3-5-18-13-20(26)25-22(24-18)28-14-16-8-10-17(11-9-16)21(27)23-19-7-4-6-15(2)12-19/h4,6-13H,3,5,14H2,1-2H3,(H,23,27)(H,24,25,26) INCHIAUX=YFFZBDJDBQOLAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106344 SCANS=3910 57.975208 31664.0 60.29071 4478.0 73.978157 4589.0 80.835411 3564.0 92.407227 3644.0 137.006699 6197.0 137.072311 74663.0 140.00592 4394.0 162.79744 3822.0 168.036758 41516.0 169.044342 83300.0 169.621826 3616.0 181.045029 6207.0 182.069901 3986.0 210.094284 4054.0 225.104156 28311.0 240.049255 7525.0 254.063721 96861.0 256.080902 8301.0 259.091614 3905.0 273.430389 4112.0 280.069641 5203.0 297.739471 3791.0 310.841248 4317.0 314.363281 3977.0 349.138214 25849.0 358.156677 359343.0 359.163605 13712.0 391.1409 5563.0 392.144592 3470871.0 785.29248 7189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106345 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GELSEMINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC12CN(C)C3C4COC(CC41)C1(C(O)=Nc4ccccc41)C32 INCHI=InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13?,15?,16?,17-,19-,20-/m0/s1 INCHIAUX=NFYYATWFXNPTRM-ZIWPNRSCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106345 SCANS=3911 58.065601 21645.0 61.957561 3270.0 68.049942 3834.0 70.06546 1182181.0 72.081123 14031.0 81.033836 7759.0 82.401779 4854.0 86.060204 96593.0 88.075706 50314.0 91.054207 6494.0 93.070328 7276.0 94.065292 14411.0 96.080994 4777.0 105.069656 7417.0 109.088478 5826.0 117.0131 3454.0 117.069542 54373.0 131.085297 72026.0 132.044022 25566.0 134.060043 17044.0 134.096573 6554.0 146.059723 53010.0 146.096008 4377.0 148.111725 5899.0 150.091599 4528.0 158.059586 41393.0 159.079956 66721.0 160.111755 4562.0 162.127823 18979.0 165.114182 5471.0 166.177567 3557.0 172.074707 7411.0 184.07486 13909.0 190.123154 33068.0 191.131195 23354.0 195.066452 34885.0 196.075363 60629.0 208.075531 19506.0 208.111084 4435.0 210.090881 53090.0 212.623138 4523.0 222.091217 7230.0 234.09137 14893.0 235.143555 20658.0 236.106491 462750.0 238.122269 140738.0 241.132645 3473.0 246.126678 4636.0 247.140945 4230.0 248.106857 21414.0 254.118942 5777.0 256.111237 3515.0 262.121735 31025.0 263.140839 24677.0 264.139191 7217.0 274.121521 25315.0 280.13446 6418.0 289.154022 41248.0 292.133667 22974.0 293.16571 6735.0 295.180023 3822.0 305.162872 16970.0 321.678711 6181.0 323.174561 11651523.0 324.68042 8014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106346 PEPMASS=359.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-[(2-fluorophenyl)methyl]piperazinyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1 INCHI=InChI=1S/C20H23FN2O3/c1-25-17-11-16(12-18(13-17)26-2)20(24)23-9-7-22(8-10-23)14-15-5-3-4-6-19(15)21/h3-6,11-13H,7-10,14H2,1-2H3 INCHIAUX=FFHSUCFCAFGRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106346 SCANS=3912 53.039028 3497.0 53.116951 3386.0 54.315338 3217.0 61.652248 3645.0 68.491158 3498.0 72.10498 3494.0 79.054451 6384.0 91.769676 3349.0 92.915024 3431.0 105.868858 3372.0 109.044823 282484.0 109.064461 23135.0 118.657097 4564.0 122.036186 86969.0 125.059486 27589.0 130.773026 3605.0 135.055038 7531.0 137.059341 37984.0 138.070312 3786.0 141.686615 3523.0 152.087234 6029.0 155.070145 747195.0 165.054596 5882078.0 178.085648 7014.0 193.113373 156707.0 208.096527 183305.0 209.479263 5646.0 220.09642 18068.0 232.096313 4835.0 234.112213 58448.0 241.065506 72498.0 242.073395 36083.0 258.06839 19698.0 273.091675 317036.0 278.978302 3806.0 316.13382 231374.0 344.15329 16574.0 359.176086 8401216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106347 PEPMASS=381.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-[(2-fluorophenyl)methyl]piperazinyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1 INCHI=InChI=1S/C20H23FN2O3/c1-25-17-11-16(12-18(13-17)26-2)20(24)23-9-7-22(8-10-23)14-15-5-3-4-6-19(15)21/h3-6,11-13H,7-10,14H2,1-2H3 INCHIAUX=FFHSUCFCAFGRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106347 SCANS=3913 50.804241 2631.0 59.916168 2418.0 68.047897 2377.0 73.95311 2917.0 92.377007 3552.0 128.737762 2526.0 162.128235 2765.0 241.863281 2925.0 274.643188 3555.0 275.376862 2703.0 356.081665 2509.0 381.158203 1567769.0 399.170654 23083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106348 PEPMASS=187.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-Hydroxy-2-naphthoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2c1O INCHI=InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) INCHIAUX=SJJCQDRGABAVBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106348 SCANS=3914 51.672199 224678.0 60.747681 231641.0 71.733719 212082.0 87.371407 220238.0 88.060463 230685.0 104.482513 235039.0 129.279953 214632.0 143.050354 157129968.0 187.040253 145400592.0 209.955139 451481.0 209.974564 331429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106349 PEPMASS=334.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SENECIPHYLLINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23 INCHI=InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 INCHIAUX=FCEVNJIUIMLVML-QPSVUOIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106349 SCANS=3915 53.039101 6750.0 56.049809 5276.0 62.422218 3448.0 66.642151 3725.0 67.054588 35206.0 68.049797 31716.0 69.033997 4062.0 70.065468 7193.0 73.938362 4364.0 77.661591 3075.0 79.05455 33488.0 80.049782 50246.0 81.057419 5501.0 81.069946 33606.0 82.065262 29022.0 82.382004 4146.0 82.606018 3575.0 84.044479 7657.0 86.060341 4117.0 91.054398 64428.0 92.049347 6087.0 92.358482 4079.0 93.069878 131833.0 94.065132 344640.0 95.049103 5398.0 95.085533 24220.0 96.080727 82318.0 103.054108 35701.0 105.06974 45595.0 106.064987 6387.0 107.072746 7553.0 107.085869 26370.0 108.08075 56476.0 109.064743 58665.0 110.060097 27480.0 110.09613 28224.0 117.068787 3257.0 118.06488 46627.0 119.08532 3892.0 120.080704 816142.0 121.08857 16057.0 122.096336 123055.0 123.080254 60040.0 131.085556 4223.0 132.079559 4670.0 133.064835 17804.0 134.096558 5204.0 135.080231 8177.0 136.075531 16949.0 138.091263 543371.0 140.106979 4997.0 145.101746 3936.0 148.111588 7368.0 151.075211 104216.0 172.112442 4905.0 176.106354 6294.0 179.070267 9055.0 197.082352 8639.0 230.152908 4036.0 232.928024 22976.0 238.462967 4538.0 246.148788 18084.0 250.939133 8319.0 274.142609 8503.0 288.158264 70502.0 290.175568 15454.0 306.169312 557477.0 334.164276 14099232.0 335.771057 5538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106350 PEPMASS=356.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SENECIPHYLLINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23 INCHI=InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 INCHIAUX=FCEVNJIUIMLVML-QPSVUOIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106350 SCANS=3916 87.161362 2662.0 92.367149 2690.0 94.78965 2336.0 120.080757 223567.0 159.148849 2609.0 161.142395 2589.0 175.072617 3648.0 180.249954 2846.0 185.375122 2490.0 193.439865 2390.0 219.06282 26767.0 237.072601 11179.0 243.539398 2576.0 356.146454 2471203.0 374.15625 3165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106351 PEPMASS=407.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-bromo-2-oxochromen-3-yl)-N-(2,2,6,6-tetramethyl(4-piperidyl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(N=C(O)c2cc3cc(Br)ccc3oc2=O)CC(C)(C)N1 INCHI=InChI=1S/C19H23BrN2O3/c1-18(2)9-13(10-19(3,4)22-18)21-16(23)14-8-11-7-12(20)5-6-15(11)25-17(14)24/h5-8,13,22H,9-10H2,1-4H3,(H,21,23) INCHIAUX=VXQMIYJIBBFRPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106351 SCANS=3917 57.070351 50645.0 58.065552 4574156.0 67.05455 80502.0 69.069901 6602.0 79.054199 22246.0 81.070053 534126.0 84.080971 26716.0 85.064842 154346.0 95.085609 86968.0 97.1017 4190.0 99.095177 3837.0 104.320763 4305.0 121.101402 10494.0 123.1166 2515609.0 140.143097 177906.0 152.562485 4269.0 175.347794 4291.0 249.948822 19405.0 250.932266 205996.0 267.960083 145116.0 268.943695 2267647.0 307.990143 97268.0 315.995758 233378.0 316.979645 245644.0 332.428131 5109.0 334.006287 4856789.0 335.602814 5976.0 345.06897 5875.0 390.069 483536.0 404.969238 21043.0 407.095276 17407364.0 409.239746 19745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106352 PEPMASS=429.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-bromo-2-oxochromen-3-yl)-N-(2,2,6,6-tetramethyl(4-piperidyl))carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(N=C(O)c2cc3cc(Br)ccc3oc2=O)CC(C)(C)N1 INCHI=InChI=1S/C19H23BrN2O3/c1-18(2)9-13(10-19(3,4)22-18)21-16(23)14-8-11-7-12(20)5-6-15(11)25-17(14)24/h5-8,13,22H,9-10H2,1-4H3,(H,21,23) INCHIAUX=VXQMIYJIBBFRPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106352 SCANS=3918 76.709099 2747.0 82.416847 2595.0 92.397926 2587.0 99.075172 2529.0 137.06694 2273.0 207.966339 2442.0 317.955048 2600.0 369.018005 2597.0 404.648956 3047.0 429.077637 635052.0 429.600983 3272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106353 PEPMASS=394.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3-phenoxyphenoxy)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cccc(Oc3ccccc3)c2)cc1OC INCHI=InChI=1S/C23H23NO5/c1-26-21-12-11-17(15-22(21)27-2)23(25)24-13-14-28-19-9-6-10-20(16-19)29-18-7-4-3-5-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,24,25) INCHIAUX=JUPBSBFFEQUASD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106353 SCANS=3919 79.018356 5077.0 79.054207 16202.0 94.040733 4340.0 98.03569 3541.0 109.027817 5869.0 109.064102 4856.0 113.351913 3605.0 117.057022 32380.0 118.6567 3201.0 122.035843 12749.0 122.720238 3343.0 126.031227 11074.0 155.070374 25614.0 164.070267 3527.0 165.054214 5579765.0 192.064957 19411.0 193.07251 22906.0 208.096252 3246803.0 210.09111 25456.0 212.070374 13425.0 213.054062 4212.0 220.07605 23387.0 238.085556 30892.0 256.095856 44413.0 346.143951 4703.0 376.152313 27014.0 394.163483 988695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106354 PEPMASS=416.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3-phenoxyphenoxy)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cccc(Oc3ccccc3)c2)cc1OC INCHI=InChI=1S/C23H23NO5/c1-26-21-12-11-17(15-22(21)27-2)23(25)24-13-14-28-19-9-6-10-20(16-19)29-18-7-4-3-5-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,24,25) INCHIAUX=JUPBSBFFEQUASD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106354 SCANS=3920 73.604134 3104.0 91.054291 5747.0 100.9384 3220.0 119.085243 827039.0 120.088562 492919.0 133.064896 13502.0 134.067993 6159.0 135.080215 4623.0 208.095581 3894.0 212.615982 3558.0 230.078171 3549.0 237.148941 3510.0 239.731995 3661.0 284.667725 3603.0 401.124298 15131.0 413.962677 6691.0 416.145477 9470710.0 418.343384 4305.0 457.170685 81188.0 478.518158 4332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106355 PEPMASS=428.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3-phenoxyphenoxy)ethyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cccc(Oc3ccccc3)c2)cc1OC INCHI=InChI=1S/C23H23NO5/c1-26-21-12-11-17(15-22(21)27-2)23(25)24-13-14-28-19-9-6-10-20(16-19)29-18-7-4-3-5-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,24,25) INCHIAUX=JUPBSBFFEQUASD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106355 SCANS=3921 62.8316 2456.0 165.20137 2721.0 180.121445 2559.0 180.42691 2889.0 185.535721 2990.0 186.493942 2681.0 236.17247 2402.0 291.882782 15200.0 306.224945 2514.0 343.982117 22586.0 346.171631 2281.0 359.870728 8965.0 361.001038 3901.0 427.988403 3716.0 428.122864 4170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106356 PEPMASS=438.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3-phenoxyphenoxy)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cccc(Oc3ccccc3)c2)cc1OC INCHI=InChI=1S/C23H23NO5/c1-26-21-12-11-17(15-22(21)27-2)23(25)24-13-14-28-19-9-6-10-20(16-19)29-18-7-4-3-5-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,24,25) INCHIAUX=JUPBSBFFEQUASD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106356 SCANS=3922 51.23473 2294.0 56.911491 2335.0 66.808983 2580.0 73.96862 3346.0 75.286522 2648.0 78.987373 2527.0 108.236038 2345.0 111.949638 2174.0 112.985649 10307.0 131.065186 2226.0 133.557327 2283.0 149.551727 2281.0 185.060822 52390.0 234.121521 4949.0 302.109619 12515.0 323.626801 3357.0 342.513947 2569.0 392.150238 8731.0 437.988037 2862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106357 PEPMASS=411.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl(1,2,4-triazol-3-yl)]carbonylamino}-4-methylthi obutanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O INCHI=InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28) INCHIAUX=UKBOMXRLBDDYBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106357 SCANS=3923 56.0499 59896.0 57.532669 2993.0 59.792519 4446.0 61.01104 329374.0 65.038757 6606.0 73.950737 4300.0 77.673279 3311.0 79.54641 3453.0 79.610863 4167.0 85.028618 5628.0 87.026268 18925.0 91.054672 6686.0 93.933296 3618.0 104.052292 23402.0 109.064346 4291.0 119.059967 14752.0 119.644211 3765.0 128.612473 3304.0 129.044159 5683.0 129.981323 3763.0 131.060165 111006.0 133.03154 75372.0 157.967499 4094.0 159.055496 5972.0 174.702774 4469.0 194.095474 65185.0 194.717773 3489.0 234.102142 4197.0 261.11264 24003.0 262.095734 71006.0 264.112305 74940.0 280.107483 4550311.0 282.113312 5438.0 287.127808 48711.0 289.143188 16529.0 301.144501 30738.0 305.138763 17766.0 317.138947 1814781.0 319.154938 34362.0 334.246643 4035.0 363.144257 727551.0 365.142151 668750.0 393.138824 5843.0 396.126953 7416.0 411.147552 7294608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106358 PEPMASS=409.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl(1,2,4-triazol-3-yl)]carbonylamino}-4-methylthi obutanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O INCHI=InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28) INCHIAUX=UKBOMXRLBDDYBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106358 SCANS=3924 60.540588 3100.0 63.332001 3592.0 75.537727 3410.0 104.294296 3256.0 106.065804 4971.0 125.615646 2665.0 126.019051 13125.0 131.061356 34922.0 136.2146 3057.0 174.022797 19886.0 184.301086 2604.0 189.993652 2765.0 209.108292 16124.0 225.857193 2787.0 234.103455 950953.0 254.98555 4005.0 264.064606 3169.0 282.981598 3750.0 303.124054 3567.0 304.982941 150941.0 317.140259 13568.0 324.988922 95911.0 344.99527 3251.0 348.971497 5987.0 361.130341 81209.0 365.14502 10157.0 367.116943 2840.0 368.979218 17134.0 388.987488 11151.0 408.995209 53282.0 409.134094 1942967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106359 PEPMASS=433.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl(1,2,4-triazol-3-yl)]carbonylamino}-4-methylthi obutanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O INCHI=InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28) INCHIAUX=UKBOMXRLBDDYBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106359 SCANS=3925 102.96917 3092.0 104.275497 3202.0 109.015968 2880.0 111.819038 2625.0 126.031029 28565.0 136.200012 3237.0 155.057877 55605.0 194.096115 107211.0 215.437012 2962.0 258.099731 509770.0 276.1091 5815.0 280.10672 3557.0 299.126648 6629.0 301.099884 4437.0 302.089172 143350.0 335.899963 4802.0 377.553772 3101.0 379.115112 4542.0 385.129517 5099.0 387.124268 4335.0 411.148193 4124.0 418.106232 5223.0 433.129578 4148304.0 451.140442 14963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106360 PEPMASS=445.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl(1,2,4-triazol-3-yl)]carbonylamino}-4-methylthi obutanoic acid CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O INCHI=InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28) INCHIAUX=UKBOMXRLBDDYBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106360 SCANS=3926 66.745369 3426.0 73.287163 3473.0 80.805122 2569.0 116.05056 6344.0 117.692841 2549.0 126.011513 24005.0 127.014603 10434.0 128.050491 13022.0 129.054077 3366.0 130.066544 4356.0 136.213104 3440.0 139.889236 2469.0 144.045425 29543.0 145.048676 11542.0 148.075928 3586.0 156.069244 3258.0 158.048141 12662.0 158.060944 31903.0 159.051025 5878.0 159.064362 16698.0 160.040115 5870.0 176.072296 3801.0 184.040344 12372.0 185.04335 14517.0 195.850769 2653.0 203.054993 4600.0 230.986725 3669.0 240.927597 2640.0 247.123871 47161.0 248.127396 87416.0 261.102478 12651.0 262.106812 23894.0 263.117279 3519.0 264.120728 6020.0 277.097198 10457.0 278.101501 30494.0 292.11731 20812.0 311.05896 63491.0 312.062378 134392.0 317.094269 4743.0 318.096222 27824.0 323.103851 23844.0 324.10675 56219.0 327.523163 2633.0 380.976715 24271.0 400.983887 9499.0 404.969177 2967.0 444.972137 25076.0 445.114227 906283.0 467.725159 2727.0 748.439575 3284.0 756.777283 2933.0 756.932861 2831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106361 PEPMASS=819.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl(1,2,4-triazol-3-yl)]carbonylamino}-4-methylthi obutanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O INCHI=InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28) INCHIAUX=UKBOMXRLBDDYBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106361 SCANS=3927 64.690613 3691.0 104.2938 4659.0 115.791573 3698.0 125.22438 4534.0 126.0196 5151.0 131.06131 43852.0 142.497574 3689.0 150.846939 4431.0 157.124008 4828.0 174.022964 7789.0 207.878738 23361.0 209.108749 7973.0 234.103775 853001.0 244.849747 3938.0 268.842346 3866.0 317.141113 4762.0 361.132141 37412.0 409.134308 2921917.0 459.074402 5298.0 503.182465 3830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106362 PEPMASS=299.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-[4-(tert-butyl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C19H19ClO/c1-19(2,3)16-9-7-15(8-10-16)18(21)13-6-14-4-11-17(20)12-5-14/h4-13H,1-3H3/b13-6+ INCHIAUX=KBJRQLPRQAHSQE-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106362 SCANS=3928 50.878651 35665.0 53.00264 90531.0 57.070381 55623700.0 57.495411 40867.0 81.283073 42177.0 102.046516 199501.0 103.054131 971849.0 104.295883 45477.0 104.711906 36355.0 105.033524 430884.0 131.049118 3120340.0 137.015259 2538774.0 141.009979 172008.0 161.096054 1741555.0 165.010178 26874076.0 189.052841 42434.0 200.126053 39342.0 207.081253 93660.0 208.08812 209952.0 208.181137 162463.0 215.061127 53305.0 225.04599 244284.0 228.034348 315387.0 241.041901 242751.0 243.056915 42319204.0 284.09198 291383.0 297.786865 60380.0 299.119293 114218680.0 303.387207 75989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106363 PEPMASS=120.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-aminobenzoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106363 SCANS=3929 51.68206 198090.0 59.78611 181026.0 65.039253 14886830.0 66.243507 168859.0 66.330338 209494.0 66.512123 206376.0 71.720978 185747.0 92.050003 89102584.0 92.277222 202270.0 92.358978 233996.0 104.266182 231019.0 110.06044 1125756.0 120.044632 102378952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106364 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-aminobenzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106364 SCANS=3930 50.820671 83006.0 56.608109 88650.0 59.340809 82867.0 63.510559 75797.0 89.190376 75669.0 92.049927 1014430.0 92.359306 113859.0 98.639687 88763.0 118.23513 89737.0 119.030708 90460.0 120.044693 23091790.0 138.054916 636407.0 139.150421 96379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106365 PEPMASS=136.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-aminobenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106365 SCANS=3931 50.466702 2994.0 88.918602 2808.0 92.050591 1136320.0 92.3731 3244.0 103.109306 2965.0 118.646156 3522.0 135.895203 4441.0 136.040451 197714.0 136.86293 14545.0 136.892853 2800.0 147.618301 2538.0 149.858719 2763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106366 PEPMASS=120.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)O INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106366 SCANS=3932 51.68206 198090.0 59.78611 181026.0 65.039253 14886830.0 66.243507 168859.0 66.330338 209494.0 66.512123 206376.0 71.720978 185747.0 92.050003 89102584.0 92.277222 202270.0 92.358978 233996.0 104.266182 231019.0 110.06044 1125756.0 120.044632 102378952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106367 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)O INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106367 SCANS=3933 50.820671 83006.0 56.608109 88650.0 59.340809 82867.0 63.510559 75797.0 89.190376 75669.0 92.049927 1014430.0 92.359306 113859.0 98.639687 88763.0 118.23513 89737.0 119.030708 90460.0 120.044693 23091790.0 138.054916 636407.0 139.150421 96379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106368 PEPMASS=136.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)O INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106368 SCANS=3934 50.466702 2994.0 88.918602 2808.0 92.050591 1136320.0 92.3731 3244.0 103.109306 2965.0 118.646156 3522.0 135.895203 4441.0 136.040451 197714.0 136.86293 14545.0 136.892853 2800.0 147.618301 2538.0 149.858719 2763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106369 PEPMASS=219.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ethyl vanillate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106369 SCANS=3935 59.27927 2381.0 59.884209 2608.0 105.069794 50319.0 108.43737 2877.0 115.054047 3970.0 120.044273 6282.0 121.048126 3819.0 121.064346 16779.0 133.064468 10589.0 149.059143 3457.0 154.514084 3577.0 176.447281 5681.0 177.054398 7720500.0 177.665009 4998.0 219.065002 721188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106370 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ethyl vanillate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106370 SCANS=3936 65.038963 189703.0 71.049538 3090.0 82.377243 3094.0 91.054489 16022.0 92.354332 3934.0 93.033562 815812.0 93.069923 81965.0 95.049278 4157.0 97.065063 17742.0 99.769386 3654.0 103.054153 6476.0 104.259003 2646.0 107.048912 29315.0 109.028252 4562.0 110.036201 244288.0 111.043999 1175633.0 113.963753 3187.0 119.085693 2742.0 121.064728 188219.0 123.044327 5197.0 124.051949 4863.0 125.059669 2314692.0 126.963661 4160.0 134.060272 26262.0 139.075455 6849.0 143.069717 3306.0 151.038864 542524.0 153.091888 3988.0 155.973618 5437.0 169.049438 2386246.0 173.981445 5481.0 179.070038 5959.0 197.080612 385657.0 197.17276 5171.0 210.078781 4452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106371 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ethyl vanillate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106371 SCANS=3937 56.948002 2498.0 65.038879 95746.0 77.546944 2968.0 79.054047 4076.0 91.054283 6573.0 91.89061 2549.0 92.427483 2695.0 93.033493 424809.0 93.069801 69591.0 96.86824 2757.0 97.06469 6016.0 103.053932 3725.0 105.136864 2962.0 107.048851 27461.0 109.985168 2620.0 110.036041 205888.0 111.043907 1033305.0 121.064598 173355.0 121.074562 4739.0 124.051743 5610.0 125.059517 2155229.0 133.033203 2718.0 134.059616 36617.0 136.279404 3213.0 138.066956 5108.0 139.074722 13620.0 143.069992 3207.0 144.510193 4987.0 151.038666 433277.0 153.090149 4553.0 153.516373 74602.0 155.97406 3296.0 156.01947 10545.0 162.091812 3044.0 162.521942 2916.0 165.024445 27749.0 169.049225 2193006.0 173.97702 3624.0 176.532547 3377.0 197.080414 374535.0 210.075623 5614.0 216.158188 3019.0 240.347 2466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106372 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ethyl vanillate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106372 SCANS=3938 91.920753 2377.0 92.428001 3205.0 92.928757 10633.0 102.615768 2611.0 107.013206 3042.0 123.00853 3958.0 130.992615 40494.0 137.024902 3405.0 139.793442 2259.0 151.003326 81890.0 167.034592 9432.0 176.894882 9849.0 180.042709 821129.0 194.905579 37313.0 194.989532 3930.0 195.066132 368822.0 214.000336 2903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106373 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ethyl vanillate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106373 SCANS=3939 61.247971 2253.0 73.945107 2515.0 79.100883 2214.0 87.472023 2308.0 92.367126 3585.0 92.929031 14280.0 103.63517 2077.0 104.2743 2681.0 107.014061 3074.0 123.008972 4736.0 127.112694 3107.0 130.992691 2254.0 150.915619 9115.0 151.003784 69446.0 152.011719 2933.0 167.03537 10484.0 168.926682 2665.0 176.89534 14595.0 180.042953 614925.0 182.904846 3672.0 194.906006 44353.0 195.066376 248112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106374 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylphenoxy)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-13-9-14(2)11-16(10-13)24-8-7-20-19(21)15-5-6-17(22-3)18(12-15)23-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,21) INCHIAUX=VXOWSCCBONVSRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106374 SCANS=3940 57.096722 3895.0 60.541451 5048.0 63.992939 3661.0 66.145897 4232.0 68.997612 7893.0 69.033867 4783.0 73.938553 3539.0 77.039192 5296.0 77.875603 3835.0 79.013969 4151.0 79.018211 11522.0 79.054337 37024.0 81.06955 7835.0 94.04129 5899.0 98.036133 17838.0 109.027977 31560.0 109.064453 20518.0 111.007599 6524.0 121.027229 5866.0 122.036362 43388.0 126.031563 40437.0 131.072495 34230.0 137.059479 16650.0 144.080444 9088.0 146.096191 419759.0 148.111694 6723.0 149.818634 4226.0 150.031738 6782.0 155.07016 62333.0 164.069733 7176.0 164.506577 7707.0 165.054428 17139930.0 165.60495 15683.0 174.091354 77202.0 192.065384 29783.0 192.101517 341968.0 193.072601 63233.0 208.096497 7518697.0 209.509735 5333.0 209.529587 8833.0 251.130692 6246.0 267.124359 7169.0 279.123779 4680.0 282.14856 74482.0 294.146942 36177.0 312.159027 93045.0 330.169006 2087157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106375 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylphenoxy)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-13-9-14(2)11-16(10-13)24-8-7-20-19(21)15-5-6-17(22-3)18(12-15)23-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,21) INCHIAUX=VXOWSCCBONVSRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106375 SCANS=3941 55.34198 2515.0 68.714722 2455.0 76.801193 2487.0 87.351173 2364.0 96.404388 2716.0 104.283997 3660.0 200.851639 2454.0 352.151123 2667539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106376 PEPMASS=364.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylphenoxy)ethyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-13-9-14(2)11-16(10-13)24-8-7-20-19(21)15-5-6-17(22-3)18(12-15)23-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,21) INCHIAUX=VXOWSCCBONVSRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106376 SCANS=3942 66.755959 2564.0 83.413437 2487.0 85.401382 2295.0 92.395241 3174.0 96.903511 2273.0 136.233719 2696.0 175.097153 2280.0 191.848053 2483.0 323.990967 2456.0 326.030731 2367.0 343.984131 23954.0 363.98996 12876.0 429.990692 2346.0 471.046265 2454.0 541.394348 2777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106377 PEPMASS=316.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-ena mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCc1ccc(Cl)cc1 INCHI=InChI=1S/C17H14ClNO3/c18-14-5-1-13(2-6-14)10-19-17(20)8-4-12-3-7-15-16(9-12)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b8-4+ INCHIAUX=CRWHAWNMCHVQSU-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106377 SCANS=3943 56.41172 22910.0 63.023479 28219.0 66.778664 26270.0 74.623703 22432.0 82.914543 23707.0 89.038399 285864.0 98.999527 33423.0 104.297859 28513.0 106.064888 105027.0 117.033524 229018.0 119.049873 30744.0 124.650482 24720.0 125.015182 50850252.0 135.043884 228218.0 140.02623 103430.0 144.043777 53570.0 145.028244 2178090.0 146.059448 35781.0 147.04361 100502.0 149.023071 35916.0 149.059662 151968.0 151.030182 536299.0 163.038651 973877.0 174.054993 253378.0 175.038788 31046168.0 176.026688 44708.0 186.054916 109308.0 190.049881 50812.0 212.499924 39813.0 245.036789 104991.0 299.049927 37173.0 316.072906 68572656.0 317.544586 30453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106378 PEPMASS=338.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-ena mide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCc1ccc(Cl)cc1 INCHI=InChI=1S/C17H14ClNO3/c18-14-5-1-13(2-6-14)10-19-17(20)8-4-12-3-7-15-16(9-12)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b8-4+ INCHIAUX=CRWHAWNMCHVQSU-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106378 SCANS=3944 59.726101 2472.0 75.463928 3042.0 92.38549 2748.0 96.671837 2306.0 101.177071 2344.0 102.710953 2875.0 117.420578 2307.0 127.155731 2199.0 338.054565 1083486.0 356.064941 4836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106379 PEPMASS=360.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-ena mide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCc1ccc(Cl)cc1 INCHI=InChI=1S/C17H14ClNO3/c18-14-5-1-13(2-6-14)10-19-17(20)8-4-12-3-7-15-16(9-12)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b8-4+ INCHIAUX=CRWHAWNMCHVQSU-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106379 SCANS=3945 51.400341 2041.0 53.67646 1861.0 54.55386 2240.0 57.750679 2210.0 73.968048 2287.0 89.315353 2101.0 96.543633 2162.0 106.583183 2253.0 118.685966 2262.0 129.218994 2202.0 137.646301 2390.0 158.007675 2757.0 163.625458 2610.0 241.565033 2673.0 291.882812 8994.0 308.107666 2567.0 314.057983 21337.0 359.978546 3626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106380 PEPMASS=350.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-ena mide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCc1ccc(Cl)cc1 INCHI=InChI=1S/C17H14ClNO3/c18-14-5-1-13(2-6-14)10-19-17(20)8-4-12-3-7-15-16(9-12)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b8-4+ INCHIAUX=CRWHAWNMCHVQSU-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106380 SCANS=3946 50.109402 2080.0 73.972763 2473.0 84.277237 2219.0 118.688187 2544.0 165.100632 2150.0 267.0383 2680.0 329.986816 3054.0 349.98465 3020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106381 PEPMASS=320.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methylthiophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C16H17NO2S2/c1-20-15-6-8-16(9-7-15)21(18,19)17-11-10-13-4-2-3-5-14(13)12-17/h2-9H,10-12H2,1H3 INCHIAUX=MLBPNGUHEYKUEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106381 SCANS=3947 53.039082 4371.0 55.018261 10946.0 55.05489 4310.0 58.99551 11087.0 61.011089 4081.0 65.039047 147113.0 66.046951 4920.0 70.995399 2658.0 73.010948 3185.0 74.990044 15147.0 77.674042 2456.0 79.018188 40213.0 79.054527 44225.0 80.948013 3128.0 81.033722 20209.0 83.049431 5028.0 84.00312 29715.0 84.974602 26869.0 85.010536 3312.0 92.381073 4493.0 94.041527 5615.0 97.010742 20249.0 97.844566 3050.0 99.026443 22321.0 105.069809 6095.0 108.020782 23028.0 109.011047 10326.0 111.850594 3394.0 111.99762 28691.0 123.026337 13825.0 127.020866 15640.0 130.065109 16954.0 130.732224 2838.0 132.08078 924255.0 133.088577 5250.0 137.042252 32844.0 139.021194 478994.0 141.036789 47072.0 151.03244 21376.0 167.016342 5675.0 186.988159 1347848.0 256.035736 3702.0 291.050842 34609.0 305.053284 3898.0 320.076996 1628159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106382 PEPMASS=342.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methylthiophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C16H17NO2S2/c1-20-15-6-8-16(9-7-15)21(18,19)17-11-10-13-4-2-3-5-14(13)12-17/h2-9H,10-12H2,1H3 INCHIAUX=MLBPNGUHEYKUEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106382 SCANS=3948 60.355251 2295.0 63.68668 2192.0 66.745163 2344.0 77.039238 2037.0 87.508537 2600.0 92.383774 2854.0 92.625328 2372.0 100.097137 2607.0 195.980743 2420.0 243.27475 2485.0 318.957062 9768.0 342.059113 808770.0 360.070038 4341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106383 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylflavonol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1 INCHI=InChI=1S/C16H12O3/c1-10-7-8-13-12(9-10)14(17)15(18)16(19-13)11-5-3-2-4-6-11/h2-9,18H,1H3 INCHIAUX=KLGALCMPMFKGDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106383 SCANS=3949 51.650742 2688.0 56.965061 3232.0 82.41111 2938.0 91.05442 4978.0 98.983917 20309.0 105.025848 6633.0 105.033401 104122.0 118.673401 4436.0 119.04908 72106.0 123.818466 3394.0 133.028427 4998.0 135.044022 71386.0 147.044052 51538.0 166.077377 4690.0 169.100739 5769.0 179.085632 23001.0 182.072083 17127.0 197.095459 16535.0 207.080246 5056.0 225.093277 3561.0 232.134842 5882.0 235.074982 19028.0 238.062439 14613.0 251.072281 4594.0 252.048904 3823.0 252.075912 6572.0 253.08551 12192778.0 254.128159 4183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106384 PEPMASS=390.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2ccc(OC)c(OC)c2)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO6/c1-6-26-18-11-14(12-19(27-7-2)20(18)28-8-3)21(23)22-15-9-10-16(24-4)17(13-15)25-5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=OZCAWKDKOKHTKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106384 SCANS=3950 54.50528 2940.0 81.033691 21438.0 81.069878 3818.0 84.097 3324.0 91.054237 20355.0 109.028389 437928.0 109.064827 39302.0 119.04921 21960.0 125.059067 7227.0 127.038857 388615.0 137.059631 229539.0 143.367889 3300.0 152.070435 186564.0 152.084381 6386.0 153.018265 52129.0 154.062256 6143.0 155.070114 542914.0 165.090805 12506.0 177.461136 3326.0 180.06517 11419.0 181.049316 147728.0 182.094131 24951.0 183.101425 861167.0 209.080612 979001.0 211.111877 3231.0 211.132629 236249.0 237.111801 846075.0 238.115921 13140.0 346.130249 6217.0 375.168915 4143.0 388.202515 3159.0 390.190521 4681852.0 392.192688 4779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106385 PEPMASS=412.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2ccc(OC)c(OC)c2)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO6/c1-6-26-18-11-14(12-19(27-7-2)20(18)28-8-3)21(23)22-15-9-10-16(24-4)17(13-15)25-5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=OZCAWKDKOKHTKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106385 SCANS=3951 66.299637 2973.0 92.383751 2895.0 98.964607 2973.0 118.662209 3494.0 144.171112 2716.0 157.438553 2969.0 157.983444 3762.0 170.09874 2806.0 197.244125 3313.0 369.773468 13306.0 370.777374 13669.0 383.132385 3834.0 397.147491 5570.0 411.819641 71584.0 412.172363 4642075.0 430.18338 109702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106386 PEPMASS=388.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2ccc(OC)c(OC)c2)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO6/c1-6-26-18-11-14(12-19(27-7-2)20(18)28-8-3)21(23)22-15-9-10-16(24-4)17(13-15)25-5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=OZCAWKDKOKHTKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106386 SCANS=3952 67.606934 2967.0 68.299744 2646.0 76.878677 3117.0 92.399963 3406.0 123.008942 6439.0 151.039108 5174.0 158.010864 3554.0 164.036316 3658.0 169.050507 3567.0 195.664429 3920.0 243.623749 3133.0 272.056 43985.0 273.101257 6916.0 284.057617 6051.0 285.062927 3694.0 286.036346 5351.0 286.083588 5929.0 300.051605 62244.0 300.087189 5645.0 301.059113 35490.0 301.095917 47762.0 302.068939 4761.0 312.082489 3620.0 313.09668 29993.0 314.066345 11826.0 315.035767 6451.0 315.075378 123912.0 316.082703 12780.0 322.787476 3386.0 329.049988 4630.0 329.091278 108158.0 330.098297 221128.0 330.131927 10634.0 344.066956 5461.0 344.114227 130203.0 358.130066 1619428.0 358.622894 3180.0 359.137787 125976.0 367.983002 5113.0 373.153473 1034378.0 388.177155 3616627.0 393.455872 3397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106387 PEPMASS=434.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2ccc(OC)c(OC)c2)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO6/c1-6-26-18-11-14(12-19(27-7-2)20(18)28-8-3)21(23)22-15-9-10-16(24-4)17(13-15)25-5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=OZCAWKDKOKHTKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106387 SCANS=3953 60.580841 2299.0 66.630997 2206.0 72.818764 2415.0 72.992844 17212.0 82.41819 2300.0 85.984871 2491.0 158.044724 2573.0 176.474258 2674.0 297.899475 9626.0 330.099457 11336.0 340.419861 2778.0 344.113831 11779.0 358.129913 69970.0 365.888184 5913.0 373.15332 46542.0 380.603271 2447.0 388.176941 333343.0 433.994629 4496.0 434.114563 3664.0 531.976257 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106388 PEPMASS=412.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-14-8-6-13(7-9-14)19-23-15(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=CQKIZXJBWFRKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106388 SCANS=3954 59.203449 2804.0 59.27055 3103.0 73.944794 4626.0 88.252274 3109.0 92.368698 4214.0 104.273857 3690.0 120.044296 105075.0 148.075531 416171.0 187.064117 4319.0 188.070404 256570.0 197.048096 35274.0 215.278885 5220.0 216.101746 7826263.0 216.929443 5398.0 222.762527 3726.0 257.127319 18728.0 412.143036 2281953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106389 PEPMASS=434.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-14-8-6-13(7-9-14)19-23-15(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=CQKIZXJBWFRKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106389 SCANS=3955 52.65353 2804.0 54.03923 2791.0 73.730713 2676.0 77.365623 3000.0 83.087181 2833.0 104.270599 4129.0 109.396553 3379.0 120.044388 19813.0 127.226883 2674.0 146.227951 2713.0 148.075531 68506.0 148.087585 5679.0 166.840042 3259.0 171.281769 2946.0 177.142731 2709.0 188.070511 45620.0 200.478424 2870.0 216.101715 912527.0 218.02301 102153.0 219.030869 476361.0 224.081131 5958.0 252.114624 6350.0 257.046814 3020.0 434.125031 4034715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106390 PEPMASS=410.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-14-8-6-13(7-9-14)19-23-15(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=CQKIZXJBWFRKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106390 SCANS=3956 51.222321 2407.0 58.519192 2393.0 82.400627 3286.0 92.382217 3501.0 100.695671 2965.0 104.292351 3263.0 105.44651 2466.0 112.670677 2527.0 112.986183 2734.0 163.062759 10504.0 193.019012 15907.0 194.026886 938989.0 195.034485 110825.0 212.571732 3337.0 266.969818 2830.0 305.987122 3526.0 410.129639 347928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106391 PEPMASS=372.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dichlorophenyl)-2-(4-hydroxy-6-propylpyrimidin-2-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C15H15Cl2N3O2S/c1-2-4-9-7-12(21)20-15(18-9)23-8-13(22)19-14-10(16)5-3-6-11(14)17/h3,5-7H,2,4,8H2,1H3,(H,19,22)(H,18,20,21) INCHIAUX=YAUGXEUJUJPFQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106391 SCANS=3957 53.63747 2892.0 66.742477 4597.0 67.054657 4324.0 71.87854 3075.0 82.028893 259269.0 105.136223 3829.0 117.011383 13429.0 124.075577 1958492.0 126.953049 3321.0 130.027161 3420.0 150.270523 3135.0 154.031708 28907.0 161.98584 5266.0 171.058411 31864.0 173.98645 5935.0 183.058395 2031456.0 188.853851 3508.0 211.053162 6372986.0 372.032562 1666676.0 379.882538 3561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106392 PEPMASS=370.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dichlorophenyl)-2-(4-hydroxy-6-propylpyrimidin-2-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C15H15Cl2N3O2S/c1-2-4-9-7-12(21)20-15(18-9)23-8-13(22)19-14-10(16)5-3-6-11(14)17/h3,5-7H,2,4,8H2,1H3,(H,19,22)(H,18,20,21) INCHIAUX=YAUGXEUJUJPFQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106392 SCANS=3958 54.169701 2223.0 57.97496 9825.0 61.765251 2514.0 66.748207 2678.0 72.975021 9479.0 82.403572 3232.0 92.385399 4025.0 105.762444 2591.0 114.985657 44108.0 135.056183 83150.0 137.071579 16522.0 141.036972 2926.0 148.589554 2853.0 152.082672 24110.0 153.066574 5821.0 159.972336 167111.0 169.043945 21452.0 176.933472 16336.0 181.043533 33750.0 183.05928 27100.0 209.038712 434310.0 260.059204 90149.0 260.819183 2535.0 266.092346 2639.0 296.035706 834104.0 298.065552 3821.0 334.040649 11678.0 370.018799 85007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106393 PEPMASS=394.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dichlorophenyl)-2-(4-hydroxy-6-propylpyrimidin-2-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C15H15Cl2N3O2S/c1-2-4-9-7-12(21)20-15(18-9)23-8-13(22)19-14-10(16)5-3-6-11(14)17/h3,5-7H,2,4,8H2,1H3,(H,19,22)(H,18,20,21) INCHIAUX=YAUGXEUJUJPFQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106393 SCANS=3959 81.862213 2780.0 92.35675 2667.0 95.505127 3094.0 104.280617 2665.0 109.678673 2848.0 161.067917 4851.0 205.039886 4900.0 207.05574 43601.0 227.673248 3448.0 229.727005 2802.0 233.034836 56656.0 255.937469 3593.0 257.698669 3102.0 257.951874 3329.0 305.988739 3412.0 394.014435 3638416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106394 PEPMASS=741.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dichlorophenyl)-2-(4-hydroxy-6-propylpyrimidin-2-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C15H15Cl2N3O2S/c1-2-4-9-7-12(21)20-15(18-9)23-8-13(22)19-14-10(16)5-3-6-11(14)17/h3,5-7H,2,4,8H2,1H3,(H,19,22)(H,18,20,21) INCHIAUX=YAUGXEUJUJPFQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106394 SCANS=3960 108.577797 3002.0 114.985931 16173.0 121.508873 3499.0 135.056442 16208.0 152.082748 4938.0 158.991058 3892.0 159.97197 44425.0 169.043915 3520.0 181.043976 15300.0 183.060715 5080.0 209.038498 206235.0 260.059448 57367.0 296.035767 395443.0 334.043427 13759.0 353.453125 3819.0 364.317932 3372.0 370.018433 588211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106395 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106395 SCANS=3961 54.854259 3102.0 55.746799 2731.0 59.013561 5487.0 65.039299 92868.0 65.28965 2988.0 66.740829 3027.0 67.018562 32158.0 72.222 2552.0 82.398392 2937.0 91.018997 94210.0 92.378952 3195.0 93.034737 12226.0 102.991493 3075.0 108.021477 3695.0 108.731667 6128.0 108.739471 2824.0 109.029709 5488641.0 109.329079 5427.0 117.034767 80342.0 118.652069 2980.0 119.050484 810966.0 135.009048 382691.0 137.025253 5735.0 145.029633 89080.0 149.024948 22257.0 153.019623 234498.0 158.951553 12077.0 161.024155 6411.0 186.929932 6179.0 187.133881 5484.0 211.078201 6204.0 213.056671 17367.0 215.290894 3008.0 237.055832 4372.0 254.907043 16686.0 254.940308 11383.0 255.06662 1251251.0 264.361145 4234.0 271.098083 3055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106396 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106396 SCANS=3962 53.00317 5402.0 57.337051 3061.0 60.528221 3303.0 61.414791 3169.0 63.545712 3331.0 68.997704 6780.0 81.033661 33021.0 82.384239 3581.0 87.79493 3438.0 96.021233 3881.0 102.021111 3397.0 103.054642 5216.0 104.265778 4390.0 137.023392 13603907.0 144.786865 3993.0 147.043915 28631.0 163.040085 4287.0 169.064346 17548.0 178.946213 4563.0 196.955994 5961.0 197.05925 19899.0 215.070251 57156.0 228.773758 3790.0 239.069901 220077.0 257.080444 1130332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106397 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106397 SCANS=3963 62.06757 2795.0 66.758942 3067.0 68.998047 2993.0 69.034348 39568.0 79.018753 35951.0 92.995949 2654.0 93.03479 3779.0 95.013878 33079.0 97.029381 24639.0 107.013969 99724.0 119.050323 906723.0 123.00872 49143.0 124.983582 2939.0 125.024544 111095.0 130.416656 2733.0 135.008881 644886.0 139.251465 2521.0 151.004486 3601.0 154.537018 2569.0 161.024292 3170.0 165.13768 2578.0 175.902985 2837.0 211.077194 6235.0 213.05484 2924.0 218.944672 3434.0 244.151245 2538.0 254.98671 66352.0 255.066589 2068518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106398 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106398 SCANS=3964 55.01844 15178.0 63.143421 3524.0 63.707291 2903.0 68.439781 4006.0 72.730186 3486.0 73.962402 3498.0 81.033958 41481.0 87.688492 4157.0 91.054413 40062.0 96.020691 28883.0 107.049072 88286.0 107.057083 4142.0 109.028587 41039.0 111.007423 6607.0 111.044052 60718.0 119.049156 334154.0 121.028397 26546.0 121.065048 23600.0 123.044067 29803.0 127.039093 5519.0 135.044098 113644.0 137.023392 3609846.0 147.044067 3079957.0 155.033371 35767.0 155.085724 5257.0 163.03894 472759.0 165.07016 23883.0 169.064194 3677.0 173.06012 5300.0 174.067642 108674.0 183.080399 64612.0 187.074554 27712.0 193.064514 4757.0 197.06012 17963.0 201.091064 27252.0 211.075378 276129.0 212.270142 3963.0 213.055252 6879.0 215.070709 70553.0 229.085831 178485.0 239.070007 403399.0 242.058121 41246.0 256.015747 8178.0 256.07254 4970.0 257.080627 10631919.0 258.152588 7245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106399 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106399 SCANS=3965 53.087952 2426.0 56.761841 2758.0 66.734978 3348.0 82.387352 3144.0 84.959587 5218.0 90.098969 2937.0 105.958092 2868.0 117.650528 2729.0 165.07074 4167.0 171.043793 4523.0 183.080688 4700.0 192.910339 3060.0 197.060486 28556.0 211.075256 4935.0 215.920441 4512.0 238.057571 32574.0 239.069977 6403663.0 252.626282 3074.0 452.39679 3573.0 487.935944 2988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106400 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106400 SCANS=3966 62.279049 2538.0 62.932259 2356.0 68.31958 2455.0 70.430481 2436.0 102.95713 3301.0 109.029808 16118.0 118.64167 3358.0 162.041397 2327.0 255.06546 28321.0 306.920654 3098.0 391.60849 2999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106401 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106401 SCANS=3967 50.515148 2517.0 63.603939 2421.0 66.761597 2971.0 81.040253 2372.0 82.420464 2825.0 85.298599 2626.0 88.128754 2305.0 108.358704 3100.0 119.050438 4801.0 135.009048 5462.0 136.492172 2603.0 238.933441 3641.0 255.066864 47314.0 306.916138 2994.0 368.735321 3237.0 389.783295 2733.0 400.68045 2701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106402 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4',6,7-Tetramethoxyisoflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1OC INCHI=InChI=1S/C19H18O6/c1-21-14-6-5-11(7-16(14)22-2)13-10-25-15-9-18(24-4)17(23-3)8-12(15)19(13)20/h5-10H,1-4H3 INCHIAUX=OYSKBZHHLYECLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106402 SCANS=3968 52.76342 4192.0 65.282791 3118.0 66.751404 3271.0 79.595718 3454.0 80.742241 3649.0 138.067673 4960.0 142.868896 3041.0 148.051895 28635.0 151.075058 50144.0 154.062088 4539.0 163.075653 4520.0 165.054825 7949.0 177.054825 4932.0 180.041611 24111.0 181.049484 59645.0 191.033783 22663.0 198.052139 98007.0 201.48349 2961.0 205.050598 5482.0 206.057343 143708.0 206.078232 6111.0 207.06459 5826.0 211.059677 54956.0 241.086655 13075.0 256.11026 12682.0 257.081543 25964.0 267.064697 34099.0 269.08017 21026.0 272.103882 7701.0 281.04599 7164.0 281.080719 155739.0 282.088135 162615.0 283.097137 6366.0 284.104767 25418.0 285.074677 17562.0 287.091644 6878.0 287.127716 135912.0 295.059753 37267.0 296.068848 14247.0 297.076233 41928.0 299.091309 244181.0 300.099487 6786.0 309.075165 70447.0 310.083038 253701.0 311.090576 53274.0 312.061218 4662.0 312.100586 6954.0 313.070557 110521.0 313.109985 6984.0 314.078094 19076.0 315.085938 7802.0 315.121613 4900.0 327.08606 1191324.0 328.093719 302679.0 341.437195 4536.0 341.480804 10943.0 343.117371 11384122.0 344.766205 8919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106403 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4',6,7-Tetramethoxyisoflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1OC INCHI=InChI=1S/C19H18O6/c1-21-14-6-5-11(7-16(14)22-2)13-10-25-15-9-18(24-4)17(23-3)8-12(15)19(13)20/h5-10H,1-4H3 INCHIAUX=OYSKBZHHLYECLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106403 SCANS=3969 53.510632 2741.0 66.756851 3347.0 77.908043 3023.0 79.264374 2918.0 104.308167 3604.0 173.714249 3618.0 213.859329 3017.0 226.532089 2812.0 350.077179 29899.0 365.099487 7707159.0 383.110504 110526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106404 PEPMASS=437.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-methoxyphen yl ketone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)c2ccccc2OC)cc1 INCHI=InChI=1S/C27H36N2O3/c1-4-28(5-2)21-15-13-20(14-16-21)25-23-11-8-9-17-27(23,31)18-19-29(25)26(30)22-10-6-7-12-24(22)32-3/h6-7,10,12-16,23,25,31H,4-5,8-9,11,17-19H2,1-3H3 INCHIAUX=CDRPREWFAAIKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106404 SCANS=3970 67.054527 20178.0 86.151939 4271.0 91.8629 4993.0 104.296341 4614.0 109.100998 61462.0 118.665337 4694.0 121.088539 23473.0 122.096619 7435.0 134.096298 83575.0 135.043869 3770872.0 136.11203 33917.0 136.219376 5608.0 147.091537 51777.0 147.104172 15991.0 148.075485 86204.0 148.111526 10562.0 149.106735 6742.0 150.090363 4938.0 152.070801 30547.0 153.054108 7950.0 154.122284 8604.0 160.112198 59515.0 161.106339 50115.0 162.114258 8716.0 162.127563 26149.0 164.070251 5889.0 175.085999 7808.0 175.122925 72668.0 176.106659 29059.0 188.093719 55877.0 189.10199 10801.0 200.130402 6433.0 201.137619 5771.0 203.119415 5372.0 210.126007 6142.0 211.135544 73219.0 212.142822 22677.0 213.151123 308411.0 217.133713 4606.0 224.143997 9702.0 226.158417 45918.0 228.137482 6561.0 229.148056 5418.0 229.329437 4460.0 230.153015 6538.0 237.138 4897.0 238.120407 31482.0 238.158859 10405.0 239.16629 483972.0 240.101456 7773.0 240.131363 5061.0 240.174026 201582.0 240.201614 7201.0 241.168198 8120.0 242.152344 21769.0 251.153976 7163.0 253.133301 20481.0 253.167862 7144.0 254.176712 43559.0 255.124298 27565.0 255.184891 438202.0 256.132629 84094.0 256.167694 26092.0 256.195435 6329.0 257.176422 132717.0 257.20401 8656.0 257.366699 6003.0 258.184418 95063.0 265.132751 93701.0 267.123901 20270.0 268.132721 8842.0 269.140839 26140.0 270.149963 14723.0 271.180542 74493.0 272.187622 91497.0 273.195465 1309472.0 279.148621 124860.0 281.127197 19120.0 281.164825 26229.0 282.136322 19206.0 282.172241 82971.0 283.143066 18070.0 283.178192 10131.0 284.162811 6880.0 286.144287 5938.0 286.215576 8493.0 288.157654 62400.0 291.14798 5835.0 292.156097 22435.0 295.143494 114204.0 296.152374 8051.0 299.137909 11296.0 299.175201 10201.0 300.1828 47372.0 301.190826 15262.0 309.158905 215923.0 310.167664 21240.0 331.217041 86867.0 346.180237 23224.0 359.211884 107913.0 361.187347 80429.0 362.196014 24283.0 362.241272 31235.0 372.222534 6295.0 373.225128 74896.0 375.206116 29940.0 377.22168 20959.0 389.221344 586154.0 390.229065 428830.0 391.237335 129876.0 393.218414 23266.0 407.231659 260721.0 408.239716 281722.0 419.270294 6163.0 434.921143 7436.0 437.27887 21226058.0 439.65564 7395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106405 PEPMASS=459.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-methoxyphen yl ketone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)c2ccccc2OC)cc1 INCHI=InChI=1S/C27H36N2O3/c1-4-28(5-2)21-15-13-20(14-16-21)25-23-11-8-9-17-27(23,31)18-19-29(25)26(30)22-10-6-7-12-24(22)32-3/h6-7,10,12-16,23,25,31H,4-5,8-9,11,17-19H2,1-3H3 INCHIAUX=CDRPREWFAAIKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106405 SCANS=3971 70.480667 2630.0 104.286743 3876.0 122.503403 2694.0 135.118378 3102.0 157.979202 4183.0 282.183075 11272.0 308.19751 5476.0 419.699066 3567.0 459.261047 2597524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106406 PEPMASS=380.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C22H21NO5/c1-2-27-21(25)13-15-7-9-17(10-8-15)23-12-11-19(24)18-14-16-5-3-4-6-20(16)28-22(18)26/h3-10,14,23H,2,11-13H2,1H3 INCHIAUX=NQRKVPYHMDZOEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106406 SCANS=3972 82.41153 2806.0 90.977432 2403.0 109.17218 2596.0 110.834808 2503.0 115.17086 2419.0 115.493973 2829.0 118.67569 3017.0 119.073463 4213.0 147.043671 9812.0 164.070526 129379.0 171.043732 3420.0 172.006729 2990.0 189.054199 58182.0 191.033752 4343.0 192.101715 1414683.0 201.054581 16952.0 288.101593 80075.0 362.138489 72213.0 380.149811 52294.0 380.201874 5844.0 395.348541 2608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106407 PEPMASS=402.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C22H21NO5/c1-2-27-21(25)13-15-7-9-17(10-8-15)23-12-11-19(24)18-14-16-5-3-4-6-20(16)28-22(18)26/h3-10,14,23H,2,11-13H2,1H3 INCHIAUX=NQRKVPYHMDZOEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106407 SCANS=3973 70.844971 7293.0 71.568611 7419.0 74.141121 6652.0 92.384819 9742.0 127.490646 7423.0 136.225555 8894.0 197.02179 77746.0 211.036255 2341247.0 211.488327 11983.0 214.083588 462498.0 223.036057 259789.0 228.09935 271943.0 252.063614 17930.0 264.368164 8647.0 329.098633 57900.0 340.78479 9350.0 374.099274 17882.0 400.042694 17579.0 402.130554 35583988.0 404.237701 26162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106408 PEPMASS=288.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)Galanthamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14?,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-XTIDWKMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106408 SCANS=3974 52.056332 15268.0 55.018269 147320.0 56.049969 64394.0 58.06554 2520595.0 59.254089 15629.0 59.730431 14410.0 65.573486 15584.0 70.369957 14246.0 72.081192 78385.0 80.049637 23879.0 81.069649 18347.0 91.054413 58895.0 93.069771 116284.0 94.065292 114728.0 97.166557 14479.0 105.070007 19669.0 106.065323 20906.0 107.049156 14912.0 109.064667 122986.0 119.094261 16350.0 121.06459 16610.0 124.076073 19866.0 132.080338 36771.0 133.064713 17782.0 133.088531 154172.0 134.096436 25593.0 135.080444 70332.0 137.05986 222779.0 143.04866 19695.0 143.085281 36206.0 150.091446 68890.0 151.075317 33872.0 151.098923 364190.0 157.954468 19394.0 159.08017 64608.0 161.095947 186901.0 162.067108 19129.0 163.075684 24115.0 166.077499 34235.0 167.085358 103850.0 171.079697 129483.0 175.075226 316375.0 175.111099 185174.0 178.086288 16677.0 179.085327 219848.0 181.064789 77592.0 181.100708 318961.0 182.072601 248356.0 183.080383 32006.0 185.09613 248885.0 187.075073 104205.0 189.091293 248160.0 191.085739 115613.0 193.100845 24428.0 194.072327 61660.0 195.080734 25653.0 197.063522 18111.0 197.095718 977800.0 198.067276 1251073.0 199.07515 567707.0 201.090637 20998.0 203.106369 869066.0 207.080048 238092.0 209.095734 1400496.0 210.067429 164097.0 210.102493 20273.0 210.127045 37838.0 211.111053 33255.0 213.090652 12555193.0 216.078064 69070.0 216.100403 26614.0 217.085251 17609.0 220.112091 31180.0 221.096207 77263.0 223.098404 17474.0 224.082581 32960.0 225.090607 3459620.0 226.098541 63085.0 227.106888 172192.0 229.085571 102127.0 229.120468 17934.0 231.101135 8677460.0 238.123169 31991.0 239.106018 159464.0 241.121277 114960.0 242.092941 71828.0 245.115707 155739.0 253.122009 37214.0 254.116379 28160.0 255.124847 414669.0 257.117279 344070.0 270.148224 4977158.0 273.137543 30760.0 288.158783 45970180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106409 PEPMASS=310.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)Galanthamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14?,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-XTIDWKMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106409 SCANS=3975 79.648956 3088.0 82.395714 3645.0 121.155067 3026.0 136.975021 4677.0 154.983688 5434.0 211.99585 4384.0 215.990112 6288.0 249.972946 6433.0 250.938461 3387.0 286.919891 25858.0 295.116882 31859.0 308.733185 6557.0 310.140747 13185838.0 311.558472 5614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106410 PEPMASS=403.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclooctyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidin e-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCCCCCC2)ccc1O INCHI=InChI=1S/C22H30N2O5/c1-3-28-18-13-15(11-12-17(18)25)20-19(14(2)23-22(27)24-20)21(26)29-16-9-7-5-4-6-8-10-16/h11-13,16,20,25H,3-10H2,1-2H3,(H2,23,24,27) INCHIAUX=LUCWJFFQULMITP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106410 SCANS=3976 55.054691 7744.0 59.022812 3757.0 61.04015 48479.0 69.070328 275291.0 84.044456 17164.0 84.136017 3415.0 91.054337 8132.0 91.086594 2850.0 91.353088 3021.0 104.270363 4149.0 111.116814 79806.0 115.054466 13774.0 136.192352 3553.0 137.034592 16886.0 143.049088 106347.0 145.027863 6855.0 155.045105 275393.0 158.059753 7460.0 159.044403 8069.0 161.059769 89042.0 161.190994 3572.0 163.03894 24869.0 166.086868 42104.0 171.081329 4161.0 175.062805 3703.0 177.053833 4331.0 186.055374 15730.0 187.038895 692159.0 189.054291 5050.0 189.091019 79868.0 191.070175 217860.0 203.056976 5022.0 204.041656 20321.0 204.065689 28917.0 204.101776 299457.0 205.049469 551518.0 206.117065 4663.0 215.070145 689845.0 217.086166 34235.0 232.096725 558073.0 233.080704 3343289.0 234.112518 3974.0 250.107193 395820.0 258.076019 17478.0 260.091125 3303.0 265.154358 25303.0 275.102173 122390.0 275.350006 3240.0 276.085907 73671.0 293.112793 381366.0 333.230438 3130.0 334.140442 6055.0 360.216675 88007.0 397.651703 3420.0 403.222656 3488563.0 405.322815 3657.0 421.22934 4992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106411 PEPMASS=805.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclooctyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidin e-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCCCCCC2)ccc1O INCHI=InChI=1S/C22H30N2O5/c1-3-28-18-13-15(11-12-17(18)25)20-19(14(2)23-22(27)24-20)21(26)29-16-9-7-5-4-6-8-10-16/h11-13,16,20,25H,3-10H2,1-2H3,(H2,23,24,27) INCHIAUX=LUCWJFFQULMITP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106411 SCANS=3977 61.037239 5038.0 61.040112 82385.0 62.675129 5048.0 69.070267 529470.0 73.596878 5936.0 81.59787 5426.0 83.085243 6326.0 84.044518 56298.0 90.346107 5093.0 91.054131 6434.0 92.365646 6603.0 95.3339 5778.0 102.047928 9142.0 102.054909 168793.0 110.023216 7008.0 111.108833 8419.0 111.116814 172874.0 113.422119 6159.0 115.054512 13452.0 128.033615 6491.0 136.196121 5539.0 137.034317 70397.0 138.054657 8332.0 138.826279 5272.0 143.048965 136855.0 145.027985 11876.0 155.044968 2372495.0 159.04332 5716.0 161.059525 162425.0 163.038467 22978.0 164.033585 56369.0 166.086166 554466.0 167.070526 6134.0 176.069641 7062.0 177.053848 6921.0 186.05397 11875.0 187.038712 822378.0 189.09079 263841.0 190.085953 6912.0 191.069962 261505.0 191.089096 11485.0 192.065277 796046.0 203.05751 5636.0 204.041626 33234.0 204.065369 37652.0 204.101654 383156.0 205.049316 1006099.0 206.117218 52836.0 212.033264 7512.0 212.164276 232333.0 215.069962 1117666.0 217.085815 48758.0 230.043839 11613.0 232.096558 1261276.0 233.080521 5514458.0 249.123245 117379.0 250.106979 641090.0 258.076843 40736.0 265.154236 1450534.0 274.687134 6722.0 275.101959 291069.0 276.085632 109179.0 293.11261 1332552.0 334.138641 9766.0 360.21579 91929.0 367.215759 5961.0 401.136108 25718.0 403.222168 13837981.0 405.325836 23636.0 421.235077 6742.0 444.248138 353538.0 463.275574 6505.0 786.502258 6167.0 805.4375 450046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106412 PEPMASS=401.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclooctyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidin e-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCCCCCC2)ccc1O INCHI=InChI=1S/C22H30N2O5/c1-3-28-18-13-15(11-12-17(18)25)20-19(14(2)23-22(27)24-20)21(26)29-16-9-7-5-4-6-8-10-16/h11-13,16,20,25H,3-10H2,1-2H3,(H2,23,24,27) INCHIAUX=LUCWJFFQULMITP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106412 SCANS=3978 73.963043 3779.0 87.282242 2542.0 104.296577 3295.0 118.992569 10465.0 125.443787 3199.0 136.228271 3190.0 164.921326 2941.0 189.055389 10828.0 204.103088 5910.0 211.960159 3147.0 211.97998 2593.0 220.983597 3546.0 227.044312 3730.0 230.986282 18068.0 243.041351 61624.0 244.049026 85832.0 258.063965 2991.0 263.14032 3943.0 264.991699 3124.0 266.987427 6133.0 273.08847 40979.0 275.105774 3558.0 294.98111 19701.0 295.142853 2647.0 312.161682 10081.0 314.988007 6312.0 316.983185 28554.0 328.155426 45531.0 329.164337 17077.0 330.172058 31520.0 332.977112 5248.0 336.990082 15610.0 340.985901 5695.0 352.985168 2878.0 358.202484 389666.0 360.974213 24392.0 380.978149 65463.0 400.984192 195833.0 401.208252 929852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106413 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[5-(phenylmethoxy)indol-3-yl]ethyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C19H20N2O2/c1-14(22)20-10-9-16-12-21-19-8-7-17(11-18(16)19)23-13-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22) INCHIAUX=NYFDZJCKTLWFCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106413 SCANS=3979 53.836769 2993.0 54.67392 3055.0 65.038979 12023.0 86.060204 134088.0 88.128403 3493.0 91.054321 1914805.0 103.054893 3224.0 108.04422 5812.0 114.121613 3069.0 117.069763 469201.0 122.060226 5010.0 125.841927 3120.0 134.060272 5868.0 136.206909 3883.0 144.080002 3407.0 146.059967 182337.0 158.060379 4730.0 159.067673 147991.0 160.075775 36172.0 161.276306 3399.0 172.07547 440783.0 175.086121 17113.0 189.102142 21596.0 200.093246 5117.0 203.55217 3643.0 205.258347 3675.0 214.086182 12946.0 217.096802 26808.0 220.076965 3543.0 221.083038 12910.0 222.127502 5708.0 224.10759 6712.0 231.112213 84826.0 234.092377 21790.0 235.098633 56406.0 238.122849 18721.0 248.106018 5262.0 249.108444 6276.0 250.122253 6384392.0 267.148132 41089.0 274.121857 22096.0 280.132782 12693.0 291.148651 197174.0 292.132568 355414.0 309.159149 1900650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106414 PEPMASS=331.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[5-(phenylmethoxy)indol-3-yl]ethyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C19H20N2O2/c1-14(22)20-10-9-16-12-21-19-8-7-17(11-18(16)19)23-13-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22) INCHIAUX=NYFDZJCKTLWFCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106414 SCANS=3980 55.527081 3174.0 67.675537 3239.0 90.776016 3259.0 94.026443 12138.0 98.984306 10619.0 118.649429 3721.0 168.042572 4987.0 209.89888 6453.0 240.086517 2329365.0 331.141052 4655549.0 337.098541 3206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106415 PEPMASS=307.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[5-(phenylmethoxy)indol-3-yl]ethyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C19H20N2O2/c1-14(22)20-10-9-16-12-21-19-8-7-17(11-18(16)19)23-13-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22) INCHIAUX=NYFDZJCKTLWFCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106415 SCANS=3981 55.869652 2317.0 58.029289 24858.0 65.345261 2087.0 66.177277 2100.0 66.822533 2111.0 67.005257 2217.0 92.995949 3637.0 97.568031 2695.0 102.956787 39140.0 112.985474 5212.0 118.665497 2431.0 121.704903 2476.0 136.221359 2879.0 137.889297 2392.0 144.045517 170008.0 144.058365 5771.0 145.053574 5171.0 157.053574 17497.0 157.982788 2369.0 159.032867 4947.0 160.040634 2972.0 170.944351 5434.0 216.090454 760430.0 216.990463 3949.0 220.984772 2962.0 221.084366 22416.0 235.09581 3959.0 236.107285 4052.0 242.986404 42909.0 248.108276 46190.0 266.98587 37607.0 286.994843 25784.0 306.986572 13193.0 307.145081 439469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106416 PEPMASS=353.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[5-(phenylmethoxy)indol-3-yl]ethyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C19H20N2O2/c1-14(22)20-10-9-16-12-21-19-8-7-17(11-18(16)19)23-13-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22) INCHIAUX=NYFDZJCKTLWFCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106416 SCANS=3982 75.629784 2578.0 82.410606 2682.0 92.389778 3446.0 102.94899 3337.0 146.938828 3580.0 148.957672 4638.0 190.928009 3577.0 215.498993 2543.0 216.089432 15865.0 216.94342 5220.0 262.059082 3132.0 266.98526 2634.0 280.870514 2647.0 294.073181 2652.0 307.145508 39329.0 332.978699 4812.0 352.985779 13644.0 353.11557 8850.0 353.200134 3670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106417 PEPMASS=469.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth ylphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C27H36N2O5/c1-18-8-10-20(11-9-18)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)19-15-22(32-2)26(34-4)23(16-19)33-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VNKCHUMFJCPYPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106417 SCANS=3983 56.049961 242033.0 67.054604 60450.0 69.034988 3889.0 79.255257 3903.0 81.07 8118.0 84.044693 40659.0 85.468323 3462.0 91.054314 21610.0 104.2911 3736.0 107.085617 29274.0 108.080757 417773.0 109.101067 45851.0 110.060204 6652.0 114.346657 3750.0 118.65683 5217.0 119.085602 79627.0 120.08078 1609398.0 134.096405 195127.0 135.402283 3390.0 148.075867 15254.0 154.062439 14018.0 159.092133 13698.0 165.102173 378320.0 166.062347 25443.0 167.069702 25792.0 169.085861 17230.0 173.106873 7536.0 177.078873 37436.0 177.102203 1194546.0 181.085815 660301.0 183.332016 3291.0 191.117752 1074036.0 192.0793 4336.0 195.102051 14656.0 197.081161 6071.0 204.078049 7564.0 205.122375 14491.0 207.101151 47475.0 208.096573 32639.0 219.10173 28194.0 230.129089 5682.0 233.117126 22691.0 243.137329 20374.0 244.145218 52467.0 256.147095 27282.0 261.148743 50222.0 273.14679 4945.0 274.142212 3818.0 275.16391 166184.0 279.159302 16988.0 284.131317 3655.0 284.164185 17827.0 285.171906 37710.0 286.144684 6850.0 286.178558 3820.0 287.164062 166247.0 288.159698 5563.0 293.174744 6506.0 302.174286 8621.0 305.173248 8057.0 316.190125 138023.0 334.200867 46335.0 343.164764 112405.0 451.258606 1365648.0 469.269318 4816852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106418 PEPMASS=513.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth ylphenyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C27H36N2O5/c1-18-8-10-20(11-9-18)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)19-15-22(32-2)26(34-4)23(16-19)33-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VNKCHUMFJCPYPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106418 SCANS=3984 82.029831 11271.0 82.629761 2795.0 82.979187 2594.0 92.996147 2589.0 104.307533 3293.0 106.066452 25606.0 148.076614 5936.0 189.103424 75238.0 467.25531 431827.0 513.26123 53310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106419 PEPMASS=491.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth ylphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C27H36N2O5/c1-18-8-10-20(11-9-18)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)19-15-22(32-2)26(34-4)23(16-19)33-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VNKCHUMFJCPYPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106419 SCANS=3985 72.439659 3099.0 74.537262 3339.0 75.685631 2820.0 92.385384 3370.0 189.052109 13922.0 199.084137 5687.0 210.495773 3219.0 286.117004 3546.0 473.240753 53481.0 491.251251 4498854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106420 PEPMASS=503.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth ylphenyl)acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C27H36N2O5/c1-18-8-10-20(11-9-18)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)19-15-22(32-2)26(34-4)23(16-19)33-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VNKCHUMFJCPYPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106420 SCANS=3986 57.30698 2058.0 73.971947 2515.0 92.398621 3838.0 92.662132 2665.0 185.439682 3188.0 212.918854 2748.0 215.575684 2916.0 227.922379 2619.0 503.233734 51993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106421 PEPMASS=231.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106421 SCANS=3987 51.815689 2993.0 56.049961 40108.0 58.277489 2974.0 74.023949 114052.0 83.92749 2637.0 92.381363 2886.0 94.015633 2939.0 98.040848 3323.0 102.054848 62274.0 118.06498 13387.0 119.21447 3134.0 130.064987 412740.0 132.080688 30184.0 143.072906 32294.0 144.080536 165247.0 145.075974 6623.0 146.05986 241007.0 146.095718 11689.0 147.391266 3575.0 154.051453 6062.0 154.065002 128714.0 156.08049 11959.0 157.08844 61432.0 158.096283 2546984.0 159.091263 22600.0 168.080536 359394.0 169.088333 14669.0 170.059555 12906.0 170.096024 42782.0 172.076263 20441.0 185.107437 57863.0 185.406326 3795.0 186.091141 3652.0 187.122314 46860.0 188.070297 967734.0 196.07515 38434.0 214.085876 1067458.0 231.112396 1006148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106422 PEPMASS=231.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106422 SCANS=3988 53.33477 2647.0 56.049999 48201.0 70.065598 5256.0 74.023956 111108.0 77.249763 2726.0 77.369331 2732.0 79.301178 2498.0 100.039688 3339.0 101.003113 77743.0 102.054832 98546.0 113.972961 3349.0 118.065063 6535.0 130.065125 526242.0 132.08075 47407.0 136.974564 4680.0 143.073074 22587.0 143.08493 3096.0 144.045181 3528.0 144.080765 202222.0 144.093796 6510.0 145.076157 17147.0 146.059937 286899.0 146.096298 19449.0 152.945236 6829.0 154.065048 135599.0 154.985214 10986.0 156.080566 17323.0 157.088531 66251.0 158.09639 2986263.0 159.091537 24419.0 164.982925 3238.0 167.074753 3223.0 168.080673 417442.0 169.088547 11659.0 170.060074 18941.0 170.096405 56824.0 170.955383 21431.0 172.075333 21932.0 175.605988 3211.0 185.107285 83041.0 187.122955 54292.0 188.070496 1330725.0 188.965698 12900.0 196.075714 49460.0 214.08609 1279745.0 231.112564 1036723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106423 PEPMASS=229.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106423 SCANS=3989 51.178928 1981.0 55.126678 2188.0 72.008888 40917.0 72.933289 2494.0 74.02475 5392.0 82.407997 2463.0 92.050598 103153.0 95.045341 2323.0 100.040527 550889.0 104.300247 2262.0 116.050697 433639.0 138.965271 13704.0 142.066299 164702.0 144.08197 5378.0 154.960236 5706.0 156.069046 11460.0 156.082367 16882.0 157.076874 9224.0 158.098022 9447.0 160.975174 2858.0 166.960098 5869.0 168.082123 14730.0 169.078598 3237.0 182.954803 135240.0 183.092957 55961.0 185.108536 325302.0 208.701752 2732.0 210.949875 48561.0 210.970352 3455.0 212.071442 2728.0 212.760941 2721.0 228.960358 19985.0 229.098373 663006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106424 PEPMASS=229.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106424 SCANS=3990 62.723282 2468.0 66.557961 2028.0 72.008621 25549.0 74.024452 3811.0 92.050331 60644.0 92.410507 3017.0 95.010597 2670.0 100.040283 365111.0 104.317673 2937.0 116.050423 315606.0 136.2547 2522.0 142.066132 120919.0 143.824524 2498.0 144.082779 2827.0 156.069504 9381.0 156.081863 9951.0 157.077225 5079.0 158.026489 2726.0 158.097427 8999.0 168.081894 19222.0 181.897995 4655.0 182.954025 9501.0 183.092453 39087.0 185.108185 220503.0 185.979248 2324.0 211.784637 3207.0 220.579498 2632.0 228.917709 4977.0 229.098007 608216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106425 PEPMASS=459.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106425 SCANS=3991 51.815559 2192.0 56.80608 2835.0 79.560471 2054.0 84.480278 2149.0 100.040382 22458.0 100.046997 2604.0 116.050468 18461.0 117.383186 2445.0 142.065964 9447.0 149.229172 2575.0 150.528137 2374.0 182.193878 2304.0 185.107941 12678.0 228.618546 2404.0 228.917801 3034.0 229.097931 195606.0 241.852585 2724.0 459.020996 2889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106426 PEPMASS=459.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106426 SCANS=3992 52.748562 2209.0 60.102211 2659.0 71.565208 2228.0 89.942757 2105.0 108.958382 2922.0 113.73703 2416.0 184.899979 2781.0 199.644287 2758.0 229.098389 41524.0 309.374756 2825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106427 PEPMASS=259.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-methyl-4-(piperazinylmethyl)chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCNCC3)cc(=O)oc2c1 INCHI=InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3 INCHIAUX=OKJVOMAJPDVZJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106427 SCANS=3993 56.049938 181802.0 57.057789 32865.0 58.065571 47361.0 58.363338 3460.0 65.608513 3905.0 66.728783 4295.0 68.049698 8295.0 70.065468 172013.0 71.060806 27350.0 72.081093 7732.0 73.076317 37793.0 79.635521 3124.0 82.065338 13124.0 82.083702 3722.0 83.06057 115357.0 84.06842 762437.0 85.076233 1264342.0 86.084023 318278.0 86.090179 7407.0 87.09185 114798.0 91.054443 9147.0 92.360558 4109.0 97.076073 81315.0 98.083572 35819.0 99.055634 5521.0 99.091667 348591.0 110.060013 9341.0 111.055672 4135.0 113.0709 17788.0 117.069794 16300.0 118.63475 4093.0 119.085213 4747.0 121.064667 16547.0 123.091759 34723.0 125.07103 7060.0 127.087219 6101.0 129.069656 18631.0 131.085342 48851.0 133.06488 23487.0 139.086334 8442.0 145.064651 795582.0 147.080444 160041.0 151.086166 59244.0 159.080307 96522.0 160.051849 19345.0 160.075409 9304.0 161.05954 424697.0 171.080063 15023.0 173.059509 245256.0 173.096695 5790.0 174.090881 46148.0 175.075195 807678.0 186.091171 64316.0 187.07486 38980.0 188.071564 8127.0 188.10672 60929.0 199.074753 14810.0 202.086288 35528.0 202.123383 5722.0 204.101181 24493.0 212.107162 5405.0 214.085876 99780.0 214.122314 4725.0 215.154846 7090.0 216.101852 803566.0 216.123962 45633.0 217.133636 25891.0 228.101868 5029.0 230.117188 188788.0 231.148758 127605.0 241.133163 113340.0 242.117142 25518.0 244.118637 6583.0 257.128326 19601.0 258.068207 7188.0 259.143738 17923098.0 260.225159 5326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106428 PEPMASS=281.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-methyl-4-(piperazinylmethyl)chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCNCC3)cc(=O)oc2c1 INCHI=InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3 INCHIAUX=OKJVOMAJPDVZJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106428 SCANS=3994 63.04578 2352.0 75.365791 2468.0 81.700119 2042.0 82.38781 2341.0 83.971733 1962.0 92.361862 2074.0 104.826683 2241.0 111.104942 2089.0 121.912468 2460.0 136.18721 3231.0 162.944046 2153.0 220.608643 2527.0 253.290787 2220.0 257.967621 2839.0 281.12558 303821.0 299.059509 4040.0 299.1362 11748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106429 PEPMASS=267.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Benzyloxytryptamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 INCHIAUX=JOYGWYISRWPUIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106429 SCANS=3995 59.580021 5045.0 65.038986 79974.0 78.768387 6440.0 82.396942 6029.0 89.038406 8537.0 90.04673 6576.0 91.054359 14483149.0 91.27906 6586.0 105.069321 6704.0 107.767952 6174.0 117.069901 121067.0 131.072983 26651.0 137.751099 5886.0 146.060471 52265.0 147.067993 13267.0 157.968811 5684.0 159.067627 196671.0 172.075623 323986.0 184.111679 8284.0 212.154861 6246.0 222.127243 70390.0 224.105408 8504.0 232.110016 7213.0 235.099487 10121.0 238.121506 77854.0 249.104721 20599.0 250.12233 23768060.0 251.146805 14244.0 267.118225 14662.0 267.148743 229487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106430 PEPMASS=533.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Benzyloxytryptamine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 INCHIAUX=JOYGWYISRWPUIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106430 SCANS=3996 57.725578 2981.0 91.054337 385752.0 92.378304 3542.0 113.643013 3125.0 125.443573 3125.0 125.833847 3126.0 157.968964 2896.0 220.641159 2838.0 250.12236 892291.0 267.148834 633722.0 462.460693 3108.0 533.286072 2938.0 533.452454 11694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106431 PEPMASS=265.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Benzyloxytryptamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 INCHIAUX=JOYGWYISRWPUIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106431 SCANS=3997 54.030521 2259.0 79.681297 2387.0 82.402046 2743.0 88.957191 2145.0 92.3815 2534.0 144.045319 13599.0 174.079956 69202.0 209.393005 2580.0 221.084854 20768.0 221.841736 2644.0 235.100006 41397.0 236.107086 19682.0 265.134979 2617442.0 267.090546 80232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106432 PEPMASS=311.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Benzyloxytryptamine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 INCHIAUX=JOYGWYISRWPUIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106432 SCANS=3998 50.015079 2085.0 56.273602 2290.0 73.963341 2316.0 78.40181 2324.0 82.410683 3196.0 83.173813 2113.0 96.41227 2361.0 104.302032 2890.0 146.961319 145534.0 146.974503 5569.0 148.957855 3608.0 149.553238 2723.0 174.956329 1015657.0 242.943985 127543.0 265.135071 552947.0 274.885101 10405.0 292.896881 13484.0 650.921875 2570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106433 PEPMASS=357.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[e]1,4-dioxan-6-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C20H20O6/c1-22-17-12-19(24-3)18(23-2)11-14(17)4-6-15(21)13-5-7-16-20(10-13)26-9-8-25-16/h4-7,10-12H,8-9H2,1-3H3/b6-4+ INCHIAUX=KATBYGFDUQDMDI-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106433 SCANS=3999 51.02409 21022.0 55.01844 18765.0 60.94149 17837.0 68.739754 19807.0 69.034264 19392.0 71.627663 23044.0 75.04454 26273.0 79.05439 21447.0 91.054771 28415.0 93.06974 33256.0 107.012871 88677.0 121.064484 38696.0 133.06514 48254.0 135.044693 21644.0 136.191269 25602.0 142.165909 27636.0 149.059814 15208135.0 153.05484 87015.0 157.950958 19154.0 161.059753 529227.0 162.067596 97567.0 163.038956 21943192.0 165.090622 21597.0 167.071182 92828.0 169.086533 161683.0 175.075714 39304.0 176.046432 21570.0 177.054947 185225.0 178.062637 106533.0 189.054611 13007055.0 190.062393 208784.0 191.033875 1478387.0 191.068451 185316.0 193.086472 212980.0 195.065201 3531847.0 205.049973 30440.0 206.057236 1348854.0 208.966446 83387.0 221.080811 5196216.0 223.076004 45110.0 251.066589 25329.0 255.101791 45735.0 266.097198 20185.0 269.081177 34649.0 270.646484 19946.0 283.095764 85883.0 300.099243 50546.0 315.122284 27940700.0 325.101532 25483.0 327.088898 29607.0 329.139465 36022.0 342.110504 89735.0 357.132782 29098334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106434 PEPMASS=379.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[e]1,4-dioxan-6-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C20H20O6/c1-22-17-12-19(24-3)18(23-2)11-14(17)4-6-15(21)13-5-7-16-20(10-13)26-9-8-25-16/h4-7,10-12H,8-9H2,1-3H3/b6-4+ INCHIAUX=KATBYGFDUQDMDI-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106434 SCANS=4000 79.327423 11891.0 89.03183 15610.0 102.119881 14649.0 201.053741 16065.0 201.395615 19202.0 215.201355 17212.0 281.080658 51175.0 309.075562 77250.0 310.082825 394719.0 318.046997 25724.0 325.106537 11264129.0 332.065033 252154.0 333.073853 77900.0 347.052673 23939.0 347.088165 1202630.0 349.104034 2438664.0 365.098846 1103808.0 365.151703 34852.0 377.204132 17600.0 379.114685 42429852.0 381.040497 27968.0 397.126129 90493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106435 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1 INCHI=InChI=1S/C19H14O4/c20-18(12-5-2-1-3-6-12)22-13-9-10-15-14-7-4-8-16(14)19(21)23-17(15)11-13/h1-3,5-6,9-11H,4,7-8H2 INCHIAUX=GZPDVRJCPPBBSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106435 SCANS=4001 50.105869 2416.0 51.02359 3573.0 53.038979 37549.0 57.06538 2350.0 61.913891 2395.0 65.788193 2537.0 77.038834 4590.0 87.093918 3560.0 87.280449 3036.0 92.392357 3090.0 95.048973 15360.0 97.860588 2829.0 105.033363 2020772.0 125.456009 2631.0 166.930557 2999.0 201.054596 3013.0 215.385727 2720.0 229.048798 6055.0 305.707123 3632.0 307.095551 4003184.0 320.041718 3301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106436 PEPMASS=329.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1 INCHI=InChI=1S/C19H14O4/c20-18(12-5-2-1-3-6-12)22-13-9-10-15-14-7-4-8-16(14)19(21)23-17(15)11-13/h1-3,5-6,9-11H,4,7-8H2 INCHIAUX=GZPDVRJCPPBBSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106436 SCANS=4002 58.124599 2211.0 62.898331 2190.0 64.798576 2259.0 76.645042 2321.0 78.433456 2495.0 80.453659 2305.0 98.984169 32367.0 104.297836 2506.0 174.991898 12815.0 176.988602 3161.0 274.067566 12728.0 300.070435 10350.0 301.077972 15425.0 329.076202 762258.0 336.867828 2488.0 347.087463 39228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106437 PEPMASS=305.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1 INCHI=InChI=1S/C19H14O4/c20-18(12-5-2-1-3-6-12)22-13-9-10-15-14-7-4-8-16(14)19(21)23-17(15)11-13/h1-3,5-6,9-11H,4,7-8H2 INCHIAUX=GZPDVRJCPPBBSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106437 SCANS=4003 52.430771 2385.0 55.060589 2407.0 57.888851 2273.0 58.94099 2225.0 68.330681 2131.0 68.853409 2346.0 71.124619 2389.0 121.029427 65470.0 146.961197 14443.0 174.956085 61692.0 185.450989 2222.0 197.518921 3123.0 254.985687 2462.0 277.087494 3914.0 287.073639 3061.0 303.06427 3317.0 304.983185 149957.0 305.08197 1302475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106438 PEPMASS=480.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208349 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC7(OCOC7(C(O)C23)C14)C5C6OC INCHI=InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15?,16+,17+,18?,19+,20?,21+,22?,23+,24-,25+,26?/m1/s1 INCHIAUX=XTLROSDJDZHIIK-LGNMFTCQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106438 SCANS=4004 53.923611 3737.0 56.049671 5243.0 58.065609 150796.0 71.049454 49561.0 72.081093 98199.0 75.044342 236238.0 84.080498 18805.0 85.027809 3850.0 85.064636 8395.0 86.060143 4222.0 86.095833 6980.0 88.075256 8162.0 91.053879 5957.0 92.374283 4458.0 93.069489 6190.0 98.059563 17069.0 98.095734 7958.0 101.059967 5362.0 102.091278 39621.0 102.545288 4297.0 104.274818 3902.0 104.282356 4982.0 105.069687 6324.0 107.048447 5126.0 108.080658 90386.0 109.064247 8493.0 114.090767 22109.0 116.069992 9892.0 117.069397 5961.0 119.04895 7441.0 119.085182 5315.0 121.064087 8069.0 122.095718 22834.0 124.075073 16199.0 124.112083 7293.0 128.106201 23287.0 129.068939 9799.0 130.085754 7843.0 131.084946 9915.0 134.095734 3838.0 135.079605 5150.0 136.075211 8199.0 137.05954 9353.0 138.090317 4293.0 140.106583 38063.0 142.085892 7290.0 143.084991 18124.0 145.063995 5961.0 147.079178 6552.0 150.09082 4609.0 151.074997 20076.0 152.105881 18072.0 154.121994 40989.0 155.085083 7168.0 157.100983 4216.0 161.095444 5285.0 167.070297 4485.0 167.084686 5331.0 169.009277 4490.0 169.100632 5809.0 171.079788 15480.0 173.095444 4560.0 175.109924 7193.0 179.085602 9592.0 181.10051 23472.0 183.116547 6027.0 184.13295 6092.0 186.126465 5245.0 191.084656 5375.0 193.100784 24007.0 195.115997 20665.0 197.095398 7823.0 204.137726 21011.0 205.100525 9262.0 207.115753 26149.0 209.132019 17621.0 211.111465 6876.0 216.13855 7834.0 219.116592 34285.0 221.095367 6774.0 221.131592 17543.0 223.111237 21656.0 223.14798 6509.0 225.125916 9023.0 231.11554 8440.0 233.132416 7266.0 235.111221 8947.0 237.126053 38382.0 239.106857 4539.0 240.140549 5097.0 247.111618 17075.0 249.126724 21231.0 251.141693 17182.0 253.155197 5040.0 260.163422 23578.0 265.12146 20879.0 269.152252 7391.0 276.172943 8334.0 277.122681 6120.0 278.153107 6090.0 279.135651 16140.0 280.167267 7280.0 281.150574 7480.0 282.184326 6567.0 283.166748 8637.0 294.1828 17034.0 297.147003 16320.0 298.216614 4984.0 300.193481 4845.0 302.169891 5328.0 304.167023 17124.0 308.199646 23687.0 310.17865 19646.0 311.16275 10131.0 312.195129 18616.0 313.202057 5799.0 322.17926 20152.0 324.195953 6321.0 326.21106 63052.0 327.157104 8048.0 328.193634 5290.0 329.171082 5200.0 336.195587 36351.0 338.207672 6257.0 340.186615 6616.0 340.228333 30649.0 341.197784 9235.0 342.20224 6536.0 343.194183 5041.0 352.223236 5192.0 354.205627 169922.0 356.222565 5579.0 358.197754 12265.0 358.238281 83982.0 368.222626 89700.0 370.237762 6229.0 372.253601 51581.0 373.22348 27327.0 384.251648 22456.0 386.231812 440608.0 390.219574 24017.0 390.262756 57667.0 398.2323 16849.0 400.247681 197326.0 402.265198 6152.0 404.277924 16763.0 416.237335 12922.0 418.257568 593705.0 430.259644 62978.0 432.270721 8179.0 448.268341 933453.0 450.28894 5840.0 477.572723 19769.0 480.294861 15733291.0 483.035492 19297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106439 PEPMASS=479.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208349 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC7(OCOC7(C(O)C23)C14)C5C6OC INCHI=InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15?,16+,17+,18?,19+,20?,21+,22?,23+,24-,25+,26?/m1/s1 INCHIAUX=XTLROSDJDZHIIK-LGNMFTCQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106439 SCANS=4005 68.394958 2612.0 71.048866 5341.0 72.080551 5192.0 73.042618 2958.0 73.084053 3234.0 75.043854 4577.0 110.096207 27447.0 111.079437 3824.0 111.099373 4352.0 115.813477 3268.0 169.558945 3137.0 262.069672 3471.0 295.132416 19004.0 296.135406 47248.0 299.181152 3656.0 312.153961 7740.0 313.161987 14310.0 314.169312 4908.0 321.166656 13142.0 325.196411 17903.0 328.159332 7760.0 333.223083 3948.0 343.214111 3375.0 345.185089 4744.0 345.226746 5761.0 347.203278 5894.0 353.193024 37752.0 355.209839 6873.0 357.223236 32516.0 361.257446 4496.0 367.20816 6094.0 373.216431 4326.0 375.23056 3328.0 384.214874 26742.0 385.219238 228431.0 387.235901 15823.0 388.24588 7540.0 389.250763 90225.0 399.235352 20196.0 403.22818 5740.0 416.241913 25558.0 417.245575 305636.0 419.263519 28576.0 420.272858 5725.0 421.277039 98998.0 431.260529 35740.0 447.256836 6153.0 448.268555 51260.0 449.271759 1122324.0 479.282532 3583235.0 480.296539 40217.0 610.962463 3760.0 946.89624 3965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106440 PEPMASS=345.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2,9-dimethyl-6-oxohydropurin-8-ylthio)methyl]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1 INCHI=InChI=1S/C16H16N4O3S/c1-9-17-13-12(14(21)18-9)19-16(20(13)2)24-8-10-4-6-11(7-5-10)15(22)23-3/h4-7H,8H2,1-3H3,(H,17,18,21) INCHIAUX=WPRMOGULDVXBPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106440 SCANS=4006 54.758209 2713.0 66.735031 3084.0 74.020576 3089.0 74.282402 3031.0 78.002357 3420.0 89.038651 4447.0 90.046913 12050.0 91.054398 7144.0 96.562607 3254.0 97.164078 3204.0 104.271461 5112.0 118.041351 61482.0 121.064812 556086.0 135.045197 3868.0 149.059753 4013808.0 157.957916 3573.0 190.085815 46977.0 196.041229 135602.0 209.139526 8255.0 252.101288 25664.0 280.095276 200991.0 284.090027 24949.0 285.080139 483259.0 286.087952 5971.0 313.074799 119154.0 317.071198 4897.0 331.08551 1784783.0 345.101318 4590522.0 531.35022 3625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106441 PEPMASS=367.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2,9-dimethyl-6-oxohydropurin-8-ylthio)methyl]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1 INCHI=InChI=1S/C16H16N4O3S/c1-9-17-13-12(14(21)18-9)19-16(20(13)2)24-8-10-4-6-11(7-5-10)15(22)23-3/h4-7H,8H2,1-3H3,(H,17,18,21) INCHIAUX=WPRMOGULDVXBPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106441 SCANS=4007 52.594189 2750.0 53.455189 3114.0 68.650787 3089.0 92.361076 3607.0 93.076607 3212.0 104.269234 3825.0 105.069908 147149.0 106.073036 28289.0 111.004372 3264.0 136.18483 3540.0 218.023193 1694635.0 236.034317 4645.0 259.049103 3348.0 272.997406 5565.0 308.071594 13091.0 352.059601 4598.0 366.583984 6830.0 367.08316 6733292.0 368.909851 4889.0 404.044983 7467.0 627.111023 3825.0 628.100159 25539.0 629.10022 17285.0 685.597473 4249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106442 PEPMASS=343.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2,9-dimethyl-6-oxohydropurin-8-ylthio)methyl]benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1 INCHI=InChI=1S/C16H16N4O3S/c1-9-17-13-12(14(21)18-9)19-16(20(13)2)24-8-10-4-6-11(7-5-10)15(22)23-3/h4-7H,8H2,1-3H3,(H,17,18,21) INCHIAUX=WPRMOGULDVXBPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106442 SCANS=4008 57.975311 5189.0 104.29232 3191.0 118.66114 2869.0 125.172707 2367.0 146.213806 2402.0 149.424606 2583.0 163.0625 30199.0 183.029434 2339.0 193.019302 21969.0 194.026947 1339472.0 206.897491 5347.0 213.015717 5374.0 213.094589 2602.0 274.88681 4070.0 300.081238 14544.0 332.753387 2860.0 342.990723 23606.0 343.086975 1073444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106443 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106443 SCANS=4009 65.039261 3273.0 65.926483 2972.0 66.73291 3500.0 73.944481 2821.0 85.141693 2770.0 91.018852 210294.0 92.360626 3340.0 102.956841 55421.0 104.270348 3278.0 108.021858 26368.0 109.029427 163742.0 112.986519 3544.0 135.008759 719050.0 148.002991 5686.0 148.016495 178323.0 151.086975 3185.0 153.019211 170360.0 167.086487 16890.0 169.066055 20111.0 180.00647 70930.0 183.913254 11369.0 193.065933 20044.0 195.081345 146278.0 197.060699 509809.0 208.317856 9425.0 208.336899 3201.0 211.075882 23295.0 238.062317 3277.0 238.106079 3937.0 239.071442 8337786.0 240.042404 4455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106444 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106444 SCANS=4010 53.39859 2611.0 68.758942 2489.0 91.01873 102577.0 92.401833 3553.0 102.956734 36784.0 108.021584 14051.0 109.029427 81053.0 112.985672 3199.0 119.822983 2742.0 130.993225 3575.0 135.008774 377065.0 136.016479 2738.0 136.790146 2816.0 148.016327 90170.0 153.019333 116342.0 155.063431 3167.0 167.086136 10631.0 169.065613 10592.0 171.081635 3894.0 180.00679 36631.0 193.066132 11166.0 195.081802 74303.0 197.060944 278203.0 211.076859 16102.0 221.060837 17543.0 226.606415 2804.0 234.006149 2946.0 238.061981 2946.0 239.071579 4965817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106445 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106445 SCANS=4011 55.018211 3513.0 64.101677 3095.0 68.997353 37873.0 71.012939 3266.0 73.701447 3122.0 73.960739 4018.0 77.038963 4028.0 79.054398 20940.0 79.696747 3903.0 81.033623 8214.0 91.054161 26242.0 103.054108 224420.0 105.033333 17374.0 105.069771 3438.0 107.049026 117076.0 107.057114 5268.0 111.043892 32172.0 117.033279 57535.0 118.023064 4087.0 131.049103 1736588.0 135.04393 81853.0 137.023254 2485907.0 143.085266 21083.0 153.06958 24387.0 155.033798 66856.0 155.085358 127543.0 157.064285 17458.0 163.038696 269456.0 165.06955 17309.0 167.085434 98168.0 171.080261 158376.0 176.960602 5708.0 177.069977 15353.0 178.077728 7451.0 179.084869 6854.0 181.064835 37364.0 185.0961 3142.0 195.080246 504054.0 198.067596 5421.0 199.075195 98399.0 213.090607 76093.0 223.075058 382082.0 226.062195 419421.0 230.761871 3800.0 240.121613 4472.0 241.085556 9352971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106446 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106446 SCANS=4012 54.768139 2795.0 62.769089 2794.0 68.997559 20043.0 69.184921 2876.0 79.054443 7376.0 81.654968 2893.0 84.959839 56491.0 89.330963 3113.0 90.0121 3579.0 91.054199 19881.0 92.601196 3334.0 103.054062 103605.0 104.269539 3965.0 105.033913 4635.0 107.049057 63138.0 111.043694 23545.0 117.03318 35159.0 117.480583 3375.0 131.049118 1231589.0 135.044006 57118.0 137.023315 1593755.0 143.08548 7459.0 144.895218 2882.0 153.069992 7023.0 155.034119 47308.0 155.047607 4994.0 155.08519 90066.0 157.064682 6611.0 162.973373 81149.0 163.038818 191813.0 163.054535 6699.0 165.069443 5005.0 167.08548 59202.0 171.080444 103889.0 177.069366 5105.0 178.077988 12892.0 179.085083 4948.0 180.984024 128766.0 181.047592 5186.0 181.064423 28757.0 185.096848 3823.0 195.080353 426577.0 198.994431 11995.0 199.075089 79456.0 203.99968 11879.0 213.090164 61825.0 223.075104 326750.0 226.06218 313457.0 240.11853 5962.0 241.085617 6916993.0 242.057236 5452.0 450.84201 3917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106447 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106447 SCANS=4013 54.617531 2958.0 65.039093 4224.0 69.034264 34126.0 79.018539 15243.0 81.034447 6816.0 83.013496 6221.0 85.029167 14072.0 91.018311 4485.0 93.034309 4129.0 95.013718 33132.0 97.029404 23255.0 101.039688 3920.0 102.956802 43632.0 107.013809 42282.0 108.021652 179819.0 109.029411 104708.0 117.03434 36539.0 119.049713 3571.0 121.029083 32416.0 123.008713 43780.0 125.024292 58996.0 131.05014 47772.0 133.029175 12258.0 135.008545 103563.0 137.0242 27490.0 141.870087 2848.0 143.050171 19156.0 147.0448 82540.0 148.01532 3578.0 157.065247 13483.0 161.0242 697600.0 165.070938 5816.0 167.086487 21094.0 169.065613 18136.0 169.10553 3607.0 180.058334 4438.0 181.018982 2992.0 182.036972 11708.0 183.081223 26856.0 183.913574 2812.0 193.065445 64006.0 195.047195 19995.0 195.081421 79114.0 196.053177 22057.0 197.060638 48157.0 209.06076 17776.0 210.068253 79056.0 211.076233 603151.0 220.05275 15192.0 221.060623 218305.0 221.085114 7067.0 222.067245 12463.0 224.048035 82382.0 237.055679 325739.0 238.062729 57116.0 238.087601 2879.0 238.104492 5607.0 239.071274 5979906.0 240.045181 5570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106448 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106448 SCANS=4014 55.01841 23670.0 73.947983 3719.0 75.265762 3019.0 82.391167 3119.0 83.013 3258.0 84.96003 267588.0 91.054443 16618.0 102.97036 31239.0 103.054291 128262.0 105.033638 16796.0 105.069878 5841.0 107.04924 16014.0 109.028671 5672.0 111.044083 18853.0 120.981216 5561.0 121.028236 2866.0 128.062637 3220.0 131.049362 1510301.0 135.044373 32358.0 136.19812 2978.0 137.023529 1730983.0 147.044144 15416.0 149.060318 20807.0 155.033768 5927.0 158.05809 6861.0 158.072708 153001.0 162.97374 365338.0 163.039078 140691.0 167.085693 74304.0 171.080963 17209.0 177.069458 3102.0 179.084732 4579.0 180.984329 888850.0 181.046265 12379.0 185.096466 42473.0 195.080643 291031.0 197.059723 13726.0 197.078537 3104.0 198.994736 97898.0 199.075714 80913.0 204.000259 69499.0 212.56665 3075.0 213.091019 168730.0 222.012344 3512.0 223.075394 484339.0 226.062286 19373.0 237.006775 4886.0 240.075333 3378.0 241.085983 3791825.0 251.022385 4983.0 254.195221 3170.0 269.035889 3540.0 375.486298 3130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106449 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106449 SCANS=4015 55.82679 2693.0 56.044521 2287.0 62.779732 2049.0 82.401573 2175.0 93.034843 17852.0 122.800209 2220.0 148.957413 13479.0 153.34523 2320.0 157.974411 3029.0 165.055832 193608.0 211.04071 8243.0 212.047607 4446.0 216.923157 4576.0 216.945526 2512.0 239.07164 63520.0 241.08757 14952.0 285.076874 42522.0 285.147705 2720.0 285.206757 21054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106450 PEPMASS=440.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C24H26FN3O4/c1-2-31-20-7-8-22-21(14-20)17(13-24(30)32-22)15-27-9-11-28(12-10-27)16-23(29)26-19-5-3-18(25)4-6-19/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,26,29) INCHIAUX=DYIHRLDJILTPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106450 SCANS=4016 55.042179 5235.0 56.049969 289750.0 57.05772 5731.0 58.06559 254261.0 62.371078 4014.0 64.137299 4524.0 68.049843 22805.0 69.04509 7846.0 70.065514 1525664.0 70.799263 4158.0 72.044823 43942.0 72.081131 521271.0 80.049553 8382.0 81.044777 5437.0 82.052773 111864.0 82.06517 35215.0 82.419067 4778.0 83.060753 29384.0 84.068459 33035.0 84.080856 23135.0 85.076103 63203.0 96.068489 37107.0 97.076103 8314948.0 98.083862 762724.0 98.454941 4957.0 99.084343 10982.0 99.091682 290911.0 111.091629 138856.0 111.09964 4381.0 112.099533 7854.0 112.134377 4252.0 113.462952 4642.0 113.686981 4779.0 124.055473 20202.0 133.064621 8469.0 136.242783 4766.0 138.07048 5805.0 147.043915 25304.0 149.059265 6677.0 158.010849 4373.0 175.038864 9856.0 175.075226 240922.0 176.050385 8051.0 177.054565 5293.0 189.090927 24497.0 191.070587 30778.0 195.092941 33938.0 201.055756 4570.0 202.085983 4594.0 203.070312 109235.0 205.085403 19059.0 216.101746 108675.0 217.085815 25239.0 218.116776 6350.0 227.071167 5819.0 230.08017 18376.0 230.117844 22715.0 235.111038 30741.0 236.119705 10849.0 244.096725 176508.0 246.112015 119657.0 256.095764 45726.0 258.081146 8585.0 258.112091 242538.0 260.131226 5926.0 270.112793 28690.0 272.124695 24154.0 273.126678 13855.0 273.159424 35336.0 275.138489 6417.0 283.145447 7252.0 286.130676 69377.0 287.13855 7039.0 288.147064 28223.0 289.15329 7908.0 299.139008 11043.0 301.154205 4979449.0 411.162201 7026.0 437.816742 5199.0 440.197418 16374991.0 442.597076 9029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106451 PEPMASS=484.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C24H26FN3O4/c1-2-31-20-7-8-22-21(14-20)17(13-24(30)32-22)15-27-9-11-28(12-10-27)16-23(29)26-19-5-3-18(25)4-6-19/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,26,29) INCHIAUX=DYIHRLDJILTPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106451 SCANS=4017 52.38369 2511.0 58.396851 2302.0 58.431412 2193.0 61.886162 2310.0 64.707077 2151.0 65.098267 2215.0 66.777252 2290.0 89.379211 2392.0 110.041107 6084.0 129.624573 2516.0 136.28038 3687.0 145.953934 2345.0 167.062775 5597.0 193.078217 5203.0 195.093719 17919.0 199.257812 2895.0 236.120087 5499.0 272.117157 14667.0 409.142883 13355.0 438.183411 288110.0 456.246368 2966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106452 PEPMASS=438.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C24H26FN3O4/c1-2-31-20-7-8-22-21(14-20)17(13-24(30)32-22)15-27-9-11-28(12-10-27)16-23(29)26-19-5-3-18(25)4-6-19/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,26,29) INCHIAUX=DYIHRLDJILTPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106452 SCANS=4018 64.927399 2805.0 66.779533 3591.0 82.029694 28749.0 110.041092 171910.0 136.055878 3316.0 161.024673 4634.0 161.061295 3816.0 167.062805 116564.0 173.047638 7357.0 173.81311 3490.0 174.032089 17701.0 179.062866 4386.0 188.034607 13969.0 189.041611 26046.0 193.078186 63911.0 195.093933 160458.0 197.048035 12157.0 201.042023 4776.0 202.087311 20325.0 203.071381 34143.0 207.094009 4176.0 214.051071 6281.0 215.058594 24259.0 216.066223 17709.0 217.074554 15799.0 218.082916 4933.0 219.096695 3040.0 220.089615 3259.0 220.757217 3044.0 230.081909 5074.0 234.105286 10217.0 236.120483 55386.0 243.078033 20958.0 244.086411 4168.0 254.106506 5262.0 256.085327 16536.0 257.093567 56806.0 270.100342 11494.0 271.107941 46083.0 272.11673 167592.0 298.095612 18985.0 299.102692 3453.0 327.135315 6954.0 373.11145 3000.0 408.136871 4830.0 409.14386 104378.0 410.152344 39522.0 438.183563 2814965.0 453.859619 2976.0 463.380676 3062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106453 PEPMASS=478.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)acetam ide CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C24H26FN3O4/c1-2-31-20-7-8-22-21(14-20)17(13-24(30)32-22)15-27-9-11-28(12-10-27)16-23(29)26-19-5-3-18(25)4-6-19/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,26,29) INCHIAUX=DYIHRLDJILTPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106453 SCANS=4019 57.3321 2986.0 66.755379 4264.0 68.891518 2941.0 78.842758 2913.0 90.751663 3225.0 118.677544 4152.0 131.563034 2856.0 274.356903 3285.0 304.08313 12715.0 352.472198 3285.0 442.173737 3183.0 463.12915 3972.0 478.150238 4908424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106454 PEPMASS=462.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C24H26FN3O4/c1-2-31-20-7-8-22-21(14-20)17(13-24(30)32-22)15-27-9-11-28(12-10-27)16-23(29)26-19-5-3-18(25)4-6-19/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,26,29) INCHIAUX=DYIHRLDJILTPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106454 SCANS=4020 53.380482 3098.0 56.052151 2878.0 58.359501 2602.0 66.279266 2708.0 73.967499 2910.0 77.996353 2878.0 128.885376 2802.0 185.440735 2908.0 209.432831 4154.0 225.43248 2682.0 250.982681 2949.0 287.411774 3176.0 462.179504 3031413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106455 PEPMASS=427.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)-N-benzylcarboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCc1ccccc1)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H22N2O4/c29-23(22-16-20-8-4-5-9-24(20)32-26(22)31)14-15-27-21-12-10-19(11-13-21)25(30)28-17-18-6-2-1-3-7-18/h1-13,16,27H,14-15,17H2,(H,28,30) INCHIAUX=LVKMUWHJXWDZBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106455 SCANS=4021 51.469879 3288.0 56.115959 3036.0 82.47374 2771.0 86.369728 2989.0 91.054314 536734.0 105.058022 4228.0 106.065239 49202.0 112.517982 3567.0 118.665062 3000.0 120.044113 27876.0 131.06044 7232.0 132.044327 162189.0 149.070007 5360.0 155.666336 3478.0 171.044434 31433.0 189.054367 251726.0 191.034424 14619.0 192.681808 3208.0 201.05484 66090.0 211.955368 3811.0 227.117966 16033.0 239.117477 5303931.0 240.085495 3998.0 241.167755 2980.0 276.10202 14373.0 280.14502 5948.0 302.080383 91766.0 320.091095 252758.0 409.102875 6072.0 409.153687 279338.0 427.164337 723149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106456 PEPMASS=449.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)-N-benzylcarboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCc1ccccc1)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H22N2O4/c29-23(22-16-20-8-4-5-9-24(20)32-26(22)31)14-15-27-21-12-10-19(11-13-21)25(30)28-17-18-6-2-1-3-7-18/h1-13,16,27H,14-15,17H2,(H,28,30) INCHIAUX=LVKMUWHJXWDZBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106456 SCANS=4022 68.747482 2412.0 71.943962 2513.0 72.877312 2654.0 83.049049 6160.0 108.204643 2607.0 211.035919 9833.0 261.099762 18991.0 275.114716 9580.0 297.216431 2647.0 337.023468 12785.0 393.086304 39015.0 449.146454 1259334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106457 PEPMASS=471.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)-N-benzylcarboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCc1ccccc1)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H22N2O4/c29-23(22-16-20-8-4-5-9-24(20)32-26(22)31)14-15-27-21-12-10-19(11-13-21)25(30)28-17-18-6-2-1-3-7-18/h1-13,16,27H,14-15,17H2,(H,28,30) INCHIAUX=LVKMUWHJXWDZBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106457 SCANS=4023 59.20042 2407.0 92.050507 34366.0 92.393623 4107.0 104.303322 2859.0 123.375603 2481.0 134.048462 6098.0 144.483383 3226.0 144.78714 2541.0 147.045258 10628.0 175.07666 12925.0 210.622437 5383.0 225.103546 471000.0 248.826019 2639.0 321.124237 4109.0 366.980408 10412.0 425.151062 35625.0 427.166199 60957.0 470.982178 6189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106458 PEPMASS=425.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)-N-benzylcarboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCc1ccccc1)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H22N2O4/c29-23(22-16-20-8-4-5-9-24(20)32-26(22)31)14-15-27-21-12-10-19(11-13-21)25(30)28-17-18-6-2-1-3-7-18/h1-13,16,27H,14-15,17H2,(H,28,30) INCHIAUX=LVKMUWHJXWDZBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106458 SCANS=4024 66.758827 2893.0 83.099327 2282.0 92.050522 78613.0 92.401947 3415.0 96.716949 2562.0 112.985001 3038.0 117.034737 2611.0 119.050232 31656.0 134.048416 16660.0 145.029251 10423.0 173.060669 5457.0 187.040207 66936.0 189.727127 2814.0 199.039322 3636.0 208.815643 13005.0 225.10347 1001182.0 237.103668 32637.0 319.10733 4188.0 380.977234 10679.0 404.977905 14190.0 424.983368 35027.0 425.151306 56245.0 826.690491 3599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106459 PEPMASS=490.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)c1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-8-10-16(11-9-14)30-22-20(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)17-6-5-7-19(32-3)21(17)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=XJHBPGOJTJZVHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106459 SCANS=4025 67.679863 2901.0 73.949242 3689.0 74.142563 3206.0 82.41584 3288.0 84.645416 2817.0 103.053864 4501.0 104.049362 3655.0 104.281883 3625.0 105.069817 6337.0 109.044983 4058.0 130.064819 16694.0 131.048965 3732.0 132.045074 3839.0 135.080154 27074.0 136.180817 3243.0 137.059586 61653.0 139.250229 3447.0 142.038376 3181.0 144.079681 3847.0 149.047714 4718.0 150.887665 2924.0 157.051453 5507.0 158.059982 45149.0 161.059525 16735.0 162.067398 70973.0 163.075531 11877.0 164.070267 142128.0 165.054306 4672.0 168.462158 3067.0 172.075699 4351.0 175.075485 5098.0 189.078308 7703.0 190.085968 88945.0 200.069992 4741.0 202.087097 6338.0 204.10202 4800.0 217.073212 27138.0 218.080597 12588.0 232.09642 3170225.0 259.063446 13774.0 306.18512 3623.0 316.598969 3012.0 320.34024 3349.0 343.13797 3616.0 416.80249 3706.0 453.313446 3433.0 490.15332 1705910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106460 PEPMASS=512.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)c1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-8-10-16(11-9-14)30-22-20(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)17-6-5-7-19(32-3)21(17)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=XJHBPGOJTJZVHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106460 SCANS=4026 54.58918 4279.0 59.526661 2993.0 69.427116 3243.0 73.953201 4223.0 105.310539 3306.0 130.065399 3396.0 135.080856 5958.0 137.059402 16677.0 158.059906 22536.0 162.067139 21807.0 163.074539 4263.0 164.070679 49179.0 183.199997 3393.0 190.086212 39184.0 199.091125 4797.0 210.051758 7574.0 217.073227 68754.0 222.887894 3414.0 232.096558 746559.0 238.047089 24126.0 239.054718 19560.0 240.06311 50925.0 271.045776 3435.0 279.030579 64873.0 280.006683 5945.0 280.038605 98054.0 281.046356 398243.0 350.774323 3776.0 454.094513 91288.0 468.109589 22332.0 482.087891 78706.0 489.041809 4258.0 496.103577 39768.0 497.111664 101417.0 507.557037 3386.0 512.135742 4995676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106461 PEPMASS=488.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)c1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-8-10-16(11-9-14)30-22-20(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)17-6-5-7-19(32-3)21(17)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=XJHBPGOJTJZVHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106461 SCANS=4027 50.467838 2812.0 57.975281 34547.0 68.279251 3080.0 73.957977 3127.0 80.869713 2926.0 81.376411 2906.0 82.400864 3540.0 90.512756 2763.0 104.287422 4462.0 104.29528 3097.0 110.328331 2689.0 118.659882 3581.0 129.999985 3162.0 155.061325 35625.0 157.977417 3286.0 197.059158 28835.0 198.066422 3547.0 225.07782 94565.0 255.034317 79108.0 256.042236 1118692.0 257.049896 125241.0 271.06543 73061.0 488.139954 380068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106462 PEPMASS=488.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(4-chlorophenyl)-3,3-dimethyl-10-[(phenylamino)thioxomethyl]-2,3,4-trihydro -5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(S)=Nc1ccccc1)C2c1ccc(Cl)cc1 INCHI=InChI=1S/C28H26ClN3OS/c1-28(2)16-22-25(24(33)17-28)26(18-12-14-19(29)15-13-18)32(23-11-7-6-10-21(23)31-22)27(34)30-20-8-4-3-5-9-20/h3-15,26,31H,16-17H2,1-2H3,(H,30,34) INCHIAUX=DAUPIKPDQLHIGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106462 SCANS=4028 50.570469 4789.0 53.039051 4599.0 55.05479 35337.0 61.434181 4340.0 70.434738 4025.0 74.226212 5026.0 83.049492 801900.0 94.065353 307618.0 104.28215 5588.0 109.010834 18309.0 118.650017 4170.0 119.060989 6866.0 125.015297 60843.0 133.076126 177868.0 136.021683 427704.0 138.995468 6578.0 151.032272 40681.0 157.075851 6823.0 157.963135 4152.0 163.031082 5807.0 173.107269 52379.0 176.36705 3989.0 179.06189 19188.0 185.071121 27396.0 188.234634 4638.0 199.033264 5553.0 203.06221 20400.0 210.104004 7761.0 215.11795 135414.0 217.086838 3732.0 221.072983 90690.0 223.123672 5515.0 224.106873 21440.0 226.122604 206619.0 227.02713 45229.0 228.125946 20934.0 234.115402 5892.0 237.100601 5391.0 238.616608 4843.0 241.13353 4148829.0 245.073578 4821.0 252.057709 26528.0 254.072891 26388.0 255.05925 46716.0 266.070801 9712.0 269.084381 22851.0 270.08139 5364.0 271.100006 27231.0 273.022644 5731.0 280.051788 5891.0 283.089813 1506798.0 294.102509 8244.0 297.079437 38427.0 308.120728 18173.0 311.037994 6165.0 311.130524 8742.0 313.055939 52177.0 318.104065 7024.0 320.116058 5122.0 322.098755 5804.0 332.174866 8658.0 335.131531 50590.0 336.115082 95211.0 337.122589 145512.0 339.03302 6312.0 342.159241 51327.0 351.125153 17211.0 353.141418 5467681.0 354.857422 4607.0 362.11795 6788.0 367.103088 22253.0 374.133423 5288.0 376.147827 6697.0 377.08551 7317.0 395.09787 2513176.0 454.168213 47730.0 488.15567 4630164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106463 PEPMASS=486.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(4-chlorophenyl)-3,3-dimethyl-10-[(phenylamino)thioxomethyl]-2,3,4-trihydro -5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(S)=Nc1ccccc1)C2c1ccc(Cl)cc1 INCHI=InChI=1S/C28H26ClN3OS/c1-28(2)16-22-25(24(33)17-28)26(18-12-14-19(29)15-13-18)32(23-11-7-6-10-21(23)31-22)27(34)30-20-8-4-3-5-9-20/h3-15,26,31H,16-17H2,1-2H3,(H,30,34) INCHIAUX=DAUPIKPDQLHIGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106463 SCANS=4029 58.846531 2700.0 66.747978 2435.0 82.404587 2495.0 92.050499 23741.0 104.287018 3101.0 108.021896 5613.0 112.69397 2597.0 117.045807 3095.0 131.061615 5300.0 145.041 5918.0 148.814194 2763.0 149.017715 12981.0 158.176956 2733.0 186.729034 2902.0 206.072876 14720.0 207.08046 27178.0 208.088074 174012.0 221.108765 4095.0 239.544312 2985.0 248.083084 13875.0 258.444061 3036.0 277.054474 15806.0 298.134033 3881.0 312.114166 174796.0 312.154114 6087.0 314.983124 3081.0 333.11618 75754.0 344.071228 19433.0 345.079651 103066.0 351.126953 328732.0 357.112122 3714.0 359.096466 17813.0 360.10437 18596.0 393.083771 28318.0 433.143402 19505.0 436.120178 4456.0 452.154053 787615.0 486.141266 586970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106464 PEPMASS=510.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(4-chlorophenyl)-3,3-dimethyl-10-[(phenylamino)thioxomethyl]-2,3,4-trihydro -5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(S)=Nc1ccccc1)C2c1ccc(Cl)cc1 INCHI=InChI=1S/C28H26ClN3OS/c1-28(2)16-22-25(24(33)17-28)26(18-12-14-19(29)15-13-18)32(23-11-7-6-10-21(23)31-22)27(34)30-20-8-4-3-5-9-20/h3-15,26,31H,16-17H2,1-2H3,(H,30,34) INCHIAUX=DAUPIKPDQLHIGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106464 SCANS=4030 54.190491 2984.0 60.45768 2864.0 70.016022 3299.0 73.951576 3865.0 86.983528 3502.0 88.313713 3046.0 95.283737 2951.0 135.461929 3934.0 154.815292 3320.0 168.720795 2926.0 375.12326 465945.0 416.149231 15390.0 417.079681 121150.0 454.167175 72789.0 458.105896 7256.0 469.129333 4222.0 476.149933 521544.0 510.137848 4708829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106465 PEPMASS=973.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(4-chlorophenyl)-3,3-dimethyl-10-[(phenylamino)thioxomethyl]-2,3,4-trihydro -5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(S)=Nc1ccccc1)C2c1ccc(Cl)cc1 INCHI=InChI=1S/C28H26ClN3OS/c1-28(2)16-22-25(24(33)17-28)26(18-12-14-19(29)15-13-18)32(23-11-7-6-10-21(23)31-22)27(34)30-20-8-4-3-5-9-20/h3-15,26,31H,16-17H2,1-2H3,(H,30,34) INCHIAUX=DAUPIKPDQLHIGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106465 SCANS=4031 73.962433 6517.0 92.050743 33234.0 104.298309 6193.0 112.986183 5653.0 120.881943 4215.0 131.061615 7877.0 145.040237 8045.0 149.017822 19785.0 206.073074 20407.0 207.080902 43527.0 208.088089 279451.0 208.373566 23476.0 208.909348 6796.0 221.106598 6067.0 248.082458 24828.0 250.098358 4462.0 266.995239 5801.0 277.053894 28583.0 312.11438 245540.0 330.161041 7403.0 333.116547 146130.0 344.073761 42460.0 345.080048 156203.0 351.127167 500730.0 359.095886 39345.0 360.103271 46894.0 393.08252 41721.0 433.145691 32700.0 436.119324 8331.0 452.154236 1171113.0 486.141632 2479578.0 583.193848 5539.0 611.374084 4540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106466 PEPMASS=490.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-{2-[(2-chlorophenyl)methoxy]phenyl}-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-oct ahydroacridine-1,8-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl INCHI=InChI=1S/C30H32ClNO3/c1-29(2)13-21-27(23(33)15-29)26(28-22(32-21)14-30(3,4)16-24(28)34)19-10-6-8-12-25(19)35-17-18-9-5-7-11-20(18)31/h5-12,26,32H,13-17H2,1-4H3 INCHIAUX=ZOTWMSRUNUERKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106466 SCANS=4032 61.697681 5012.0 69.329079 4278.0 74.731247 4212.0 78.604881 4309.0 84.83371 5120.0 89.038673 6554.0 101.444801 4708.0 125.015198 355234.0 188.107056 11343.0 216.101715 199389.0 216.123718 9236.0 228.137375 20207.0 242.118057 21058.0 256.13147 18004.0 271.003174 29392.0 272.164093 32463636.0 273.332794 27700.0 279.124725 45201.0 364.189728 28560.0 490.21347 3279791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106467 PEPMASS=512.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-{2-[(2-chlorophenyl)methoxy]phenyl}-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-oct ahydroacridine-1,8-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl INCHI=InChI=1S/C30H32ClNO3/c1-29(2)13-21-27(23(33)15-29)26(28-22(32-21)14-30(3,4)16-24(28)34)19-10-6-8-12-25(19)35-17-18-9-5-7-11-20(18)31/h5-12,26,32H,13-17H2,1-4H3 INCHIAUX=ZOTWMSRUNUERKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106467 SCANS=4033 51.93906 3440.0 65.116669 3818.0 174.08371 3294.0 203.474594 3781.0 221.398026 3948.0 223.564407 3609.0 272.163818 21424.0 275.127686 74469.0 291.125153 36776.0 294.14447 19722.0 298.08313 16534.0 303.122162 15143.0 312.156036 22563.0 313.106781 34318.0 326.151489 8904.0 336.135559 172174.0 344.16156 4813.0 346.177826 33173.0 347.187744 53161.0 351.156555 39465.0 351.296844 4115.0 354.145386 105896.0 358.175323 29013.0 359.185974 21073.0 368.163086 58758.0 369.169464 1049681.0 370.178894 59261.0 372.156036 21956.0 377.164673 5218.0 386.173859 71451.0 387.179932 1145482.0 401.15979 51040.0 410.195892 25925.0 428.208496 4699.0 496.166046 4884.0 509.217743 16076.0 512.196106 9989099.0 515.200134 18020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106468 PEPMASS=488.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-{2-[(2-chlorophenyl)methoxy]phenyl}-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-oct ahydroacridine-1,8-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl INCHI=InChI=1S/C30H32ClNO3/c1-29(2)13-21-27(23(33)15-29)26(28-22(32-21)14-30(3,4)16-24(28)34)19-10-6-8-12-25(19)35-17-18-9-5-7-11-20(18)31/h5-12,26,32H,13-17H2,1-4H3 INCHIAUX=ZOTWMSRUNUERKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106468 SCANS=4034 60.539879 2453.0 67.199577 2671.0 73.953743 2725.0 82.936348 2537.0 92.380524 5254.0 104.286491 3709.0 111.000603 3944.0 136.213715 2920.0 138.092224 3376.0 207.785065 19465.0 217.043716 3250.0 249.116699 2966.0 252.138092 5911.0 254.11937 3290.0 270.150024 160707.0 358.000061 47262.0 443.981689 3058.0 487.959808 22939.0 488.199951 1252377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106469 PEPMASS=534.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-{2-[(2-chlorophenyl)methoxy]phenyl}-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-oct ahydroacridine-1,8-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl INCHI=InChI=1S/C30H32ClNO3/c1-29(2)13-21-27(23(33)15-29)26(28-22(32-21)14-30(3,4)16-24(28)34)19-10-6-8-12-25(19)35-17-18-9-5-7-11-20(18)31/h5-12,26,32H,13-17H2,1-4H3 INCHIAUX=ZOTWMSRUNUERKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106469 SCANS=4035 56.236629 2892.0 104.28614 3245.0 130.062653 2704.0 197.517731 2529.0 270.150238 11509.0 452.709686 2947.0 488.199615 143273.0 533.991455 2729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106470 PEPMASS=439.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Schizandrin A CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2 INCHI=InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3 INCHIAUX=JEJFTTRHGBKKEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106470 SCANS=4036 56.99361 3458.0 82.412071 4529.0 87.509567 3141.0 104.300774 3724.0 125.951973 3679.0 139.24617 3310.0 208.828705 7310.0 208.849319 6893.0 281.691162 3617.0 393.165833 91990.0 409.161285 45759.0 424.183899 79679.0 436.821869 4494.0 439.207947 11691183.0 457.218292 373995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106471 PEPMASS=417.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Schizandrin A CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2 INCHI=InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3 INCHIAUX=JEJFTTRHGBKKEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106471 SCANS=4037 55.05463 3993.0 60.547459 3631.0 73.967339 3813.0 75.044228 14087.0 82.412437 3624.0 83.085487 24929.0 87.080322 14151.0 92.392693 4357.0 105.054367 4429.0 152.664246 2993.0 167.069565 7177.0 181.084381 6735.0 191.896759 3487.0 204.114777 3599.0 205.085205 5051.0 205.121338 4270.0 221.115814 19639.0 235.132263 23986.0 241.085236 17650.0 242.092026 38051.0 243.099915 5829.0 245.116562 4188.0 255.102005 13505.0 256.108795 6019.0 257.079285 4413.0 258.087891 19835.0 260.139618 12284.0 269.07785 5098.0 269.117096 5160.0 270.088318 18701.0 270.121124 5657.0 271.096191 23174.0 271.130646 3615.0 272.104156 8207.0 273.112152 44248.0 279.135834 7937.0 280.144928 4842.0 282.087463 7537.0 282.125366 3554.0 283.096252 13426.0 284.103516 5150.0 285.111267 359464.0 286.081909 13388.0 286.118958 42137.0 287.127167 18135.0 289.106903 5107.0 295.132233 18854.0 296.139099 4713.0 298.11853 21560.0 299.090942 18959.0 299.126648 17939.0 300.098755 28097.0 300.136108 17925.0 301.106171 712756.0 302.115509 25337.0 303.121002 5780.0 304.128784 4534.0 307.128693 8351.0 311.163025 19146.0 312.134186 16308.0 313.105469 28574.0 313.143341 12325.0 314.113281 24753.0 315.12149 169267.0 316.129517 1826007.0 317.10083 106474.0 317.138031 22736.0 319.117584 6770.0 320.123749 22707.0 323.127899 15156.0 324.133575 8285.0 327.122009 7764.0 327.157837 27468.0 328.127777 6638.0 329.137543 40365.0 330.147217 24442.0 331.115967 43340.0 331.153778 4978.0 332.124115 104035.0 333.132477 5360.0 334.140503 18877.0 335.149048 26467.0 339.15863 52264.0 340.166107 18246.0 341.137177 7447.0 343.154022 15191.0 343.19281 6337.0 344.161652 5775.0 345.131378 81297.0 346.139648 24390.0 347.147797 728071.0 354.182343 8218.0 355.150696 89735.0 355.191406 11507.0 356.161987 27545.0 359.144318 4737.0 370.176147 46372.0 371.184143 75588.0 373.164917 12591.0 385.199219 16187.0 386.207367 219498.0 387.174835 51852.0 402.202271 543737.0 417.225922 6256016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106472 PEPMASS=256.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-N-Acetyl-2-naphthylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc2ccccc2c1)C(=O)O INCHI=InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1 INCHIAUX=HGTIILKZSFKZMS-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106472 SCANS=4038 55.818401 2366.0 58.029381 584035.0 70.029404 3557.0 72.00885 25084.0 82.394867 3893.0 104.2826 2779.0 111.285873 3378.0 141.071243 862129.0 143.050507 27809.0 153.071167 277048.0 157.066208 4224.0 168.06691 4265.0 168.082169 65796.0 169.06601 66889.0 171.081467 12575.0 185.060669 16085.0 197.061066 1197252.0 208.72168 3570.0 210.09288 109823.0 212.108139 35037.0 214.087662 946025.0 256.098297 2046998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106473 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(R)-N-Acetyl-2-naphthylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc2ccccc2c1)C(=O)O INCHI=InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1 INCHIAUX=HGTIILKZSFKZMS-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106473 SCANS=4039 60.04472 12844.0 74.023949 7030.0 79.021156 3752.0 82.389297 4310.0 92.370003 4272.0 100.536903 3227.0 101.949722 19071.0 108.039627 3822.0 114.021446 3429.0 115.055237 3633.0 117.66864 3336.0 128.06192 5338.0 129.069626 22625.0 129.923553 3346.0 139.009003 3536.0 141.07048 16167.0 143.08548 59627.0 152.062622 12698.0 153.069641 383372.0 153.254623 3755.0 155.08577 6317.0 157.064667 414156.0 169.524353 3977.0 170.096252 6346370.0 171.080048 4037.0 179.962692 5814.0 180.06218 3709.0 180.080582 151879.0 181.06456 509954.0 194.096115 106880.0 197.974396 64238.0 198.09108 842816.0 199.075104 666694.0 212.10672 2252142.0 216.101654 3185184.0 216.977432 6803.0 217.977951 3614.0 219.157486 3227.0 222.091278 121326.0 234.951233 190769.0 234.987778 73674.0 235.029633 4498.0 237.502274 5364.0 240.101334 256832.0 252.965118 10146.0 257.96756 53563.0 258.112122 229962.0 258.278503 56896.0 270.080719 3815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106474 PEPMASS=280.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(R)-N-Acetyl-2-naphthylalanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc2ccccc2c1)C(=O)O INCHI=InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1 INCHIAUX=HGTIILKZSFKZMS-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106474 SCANS=4040 53.882038 2417.0 58.88628 2462.0 60.986092 2543.0 83.010422 3256.0 85.109848 2390.0 89.288696 3131.0 92.361313 3180.0 104.271118 2696.0 170.095291 3706.0 171.099014 3450.0 192.078308 32785.0 238.083481 46788.0 262.083252 14853.0 278.886139 5267.0 280.093811 4957949.0 281.30957 4023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106475 PEPMASS=513.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-N-Acetyl-2-naphthylalanine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc2ccccc2c1)C(=O)O INCHI=InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1 INCHIAUX=HGTIILKZSFKZMS-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106475 SCANS=4041 51.146919 2427.0 55.158211 2890.0 55.20871 2733.0 56.451031 2421.0 58.026772 3223.0 58.029449 57008.0 66.741882 3022.0 141.070786 86459.0 141.08255 4655.0 153.071182 27693.0 157.967972 3043.0 168.082062 4908.0 169.066437 5561.0 187.288269 3104.0 191.24588 2896.0 197.060669 122830.0 207.427048 6180.0 207.450577 15755.0 210.092331 5866.0 212.108444 2979.0 214.087463 90019.0 222.458115 2592.0 240.205032 2621.0 256.097992 954468.0 266.962982 2908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106476 PEPMASS=415.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C26H26N2O3/c1-18-21(14-15-27-26(29)22-10-6-7-11-25(22)30-2)23-16-20(12-13-24(23)28-18)31-17-19-8-4-3-5-9-19/h3-13,16,28H,14-15,17H2,1-2H3,(H,27,29) INCHIAUX=NQRDCKYGFHPVJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106476 SCANS=4042 53.039108 6533.0 58.258308 3457.0 60.12101 3550.0 77.038643 5944.0 79.054192 20566.0 86.262573 3467.0 91.054222 795772.0 92.026031 9125.0 92.384132 4756.0 95.049187 6523.0 103.054153 8198.0 107.048576 5854.0 111.701553 4967.0 115.053673 7446.0 117.069641 344699.0 119.085297 116591.0 122.059914 8675.0 134.059204 19477.0 135.043793 3561339.0 136.04747 4850.0 141.014359 25885.0 144.080795 8089.0 145.088547 48607.0 146.059555 6341.0 148.075699 27960.0 152.070343 193018.0 160.075287 253892.0 162.091644 5831.0 172.075241 88289.0 173.083145 1045223.0 174.07373 5934.0 174.090942 233639.0 178.085831 445219.0 186.090897 175308.0 217.096848 61280.0 225.090759 43846.0 236.142731 126466.0 238.121719 20304.0 240.062729 4090.0 249.113632 43578.0 252.136185 6440.0 258.967987 3881.0 263.128235 8028.0 264.137543 6858347.0 323.137512 53345.0 324.143768 13877.0 337.15448 9283.0 397.096252 34582.0 397.187927 32780.0 398.1745 67525.0 415.200287 3554978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106477 PEPMASS=437.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C26H26N2O3/c1-18-21(14-15-27-26(29)22-10-6-7-11-25(22)30-2)23-16-20(12-13-24(23)28-18)31-17-19-8-4-3-5-9-19/h3-13,16,28H,14-15,17H2,1-2H3,(H,27,29) INCHIAUX=NQRDCKYGFHPVJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106477 SCANS=4043 105.723572 4053.0 123.692543 3960.0 136.074234 3712.0 156.017807 26676.0 156.04155 7499.0 170.057175 18971.0 172.035828 5174.0 174.051407 16442.0 182.057281 582004.0 183.064331 5982.0 186.052032 338121.0 187.058426 4588.0 189.03981 5138.0 195.065018 25045.0 196.071884 27511.0 197.081116 4221.0 199.075806 4999.0 208.837082 16823.0 211.083786 50951.0 213.099152 61934.0 316.118134 5093.0 317.125793 32192.0 331.105042 21144.0 344.466461 4385.0 345.120392 137865.0 346.127777 6414643.0 422.157898 5264.0 434.823517 7236.0 437.182526 13981151.0 439.557098 6214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106478 PEPMASS=459.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C26H26N2O3/c1-18-21(14-15-27-26(29)22-10-6-7-11-25(22)30-2)23-16-20(12-13-24(23)28-18)31-17-19-8-4-3-5-9-19/h3-13,16,28H,14-15,17H2,1-2H3,(H,27,29) INCHIAUX=NQRDCKYGFHPVJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106478 SCANS=4044 52.56852 2578.0 59.606689 2264.0 60.549 2600.0 92.393593 4026.0 94.966202 2290.0 112.985474 3671.0 154.114761 2547.0 158.061157 46667.0 208.916153 14161.0 304.983154 4242.0 322.131805 233344.0 354.978333 69036.0 374.986389 38268.0 378.295746 3222.0 394.991516 4925.0 398.971344 3083.0 413.186646 346514.0 418.979706 6022.0 438.97818 4845.0 451.740784 2954.0 458.984467 42617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106479 PEPMASS=413.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C26H26N2O3/c1-18-21(14-15-27-26(29)22-10-6-7-11-25(22)30-2)23-16-20(12-13-24(23)28-18)31-17-19-8-4-3-5-9-19/h3-13,16,28H,14-15,17H2,1-2H3,(H,27,29) INCHIAUX=NQRDCKYGFHPVJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106479 SCANS=4045 51.16465 2740.0 54.903488 2770.0 73.96981 2815.0 77.426102 3083.0 84.990189 4959.0 104.310333 5090.0 118.679939 3869.0 118.991959 4625.0 136.040192 3880.0 142.805206 3417.0 144.044861 15245.0 145.052963 17955.0 148.039703 3975.0 150.055527 12167.0 156.026459 5707.0 158.060669 523845.0 159.068848 20916.0 161.047745 11858.0 162.054855 4256.0 167.715897 2813.0 168.989243 6115.0 171.068436 13273.0 173.047791 51944.0 174.056213 5615.0 180.990891 2749.0 181.038162 5455.0 188.035583 26627.0 190.050369 4479.0 191.057449 13038.0 192.98877 35064.0 229.036316 5656.0 242.985291 20710.0 254.985703 4230.0 262.12442 6131.0 274.487762 3433.0 299.062775 5388.0 315.425079 2898.0 322.131897 3188438.0 323.982544 5108.0 326.990631 3600.0 342.979218 12949.0 372.973053 4038.0 392.976318 153607.0 393.088531 11870.0 398.074799 3764.0 412.983765 113815.0 413.097504 68855.0 413.186462 1255680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106480 PEPMASS=631.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc([N+](=O)[O-])cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=DOFHBPYYAMNAKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106480 SCANS=4046 92.383537 3634.0 104.292442 3876.0 112.985588 39383.0 136.785141 3993.0 137.03566 492768.0 147.839355 3824.0 154.973221 18185.0 215.431396 3964.0 222.96138 32430.0 223.073761 3968.0 246.287308 3291.0 248.959717 4687.0 290.948792 49557.0 358.935944 23135.0 426.922119 36367.0 465.339294 5558.0 494.911926 40744.0 542.069702 4256.0 562.89563 12810.0 571.354248 39668.0 610.972961 4631.0 631.375977 5419456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106481 PEPMASS=633.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc([N+](=O)[O-])cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=DOFHBPYYAMNAKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106481 SCANS=4047 93.069504 16169.0 95.085709 44311.0 105.069397 19903.0 107.085426 34421.0 109.064697 3320.0 109.101059 20959.0 113.748161 3019.0 114.075371 3154.0 114.987396 3552.0 119.085381 39492.0 121.064667 4356.0 121.100807 38125.0 123.116943 31527.0 131.085083 3799.0 133.100952 28348.0 135.080185 7979.0 135.116882 50555.0 137.132828 12430.0 145.10054 6704.0 147.116608 19057.0 149.096146 24835.0 149.132095 21361.0 155.761871 3270.0 156.043854 3120.0 157.10144 5454.0 159.116547 15602.0 161.095795 6264.0 161.132385 26348.0 163.147964 5538.0 171.117325 7190.0 173.132828 24900.0 175.148102 57702.0 177.164032 20676.0 185.131638 4053.0 187.147827 14306.0 189.145248 6377.0 189.163712 149401.0 191.179001 13956.0 199.147934 22112.0 201.163742 5862.0 207.784241 17415.0 213.16391 5783.0 215.143463 7750.0 217.158371 59177.0 219.17337 5404.0 227.179886 5276.0 235.168701 3726.0 241.194382 6793.0 243.211365 3993.0 245.191559 3475.0 253.194321 7904.0 257.188843 5140.0 267.209534 5065.0 271.205505 20494.0 285.221588 5910.0 287.140411 5138.0 341.710175 3901.0 355.203308 28601.0 365.187469 4563.0 383.195953 3711.0 389.322784 26157.0 407.329712 62603.0 423.226349 3968.0 437.242157 18294.0 449.245422 3728.0 467.348541 5556.0 555.35553 28241.0 573.368713 674202.0 633.389282 1680759.0 704.72467 3368.0 780.566223 3715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106482 PEPMASS=1265.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc([N+](=O)[O-])cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=DOFHBPYYAMNAKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106482 SCANS=4048 91.054268 69934.0 93.069969 140321.0 95.048973 14340.0 95.085617 469800.0 97.064468 10827.0 97.100777 15973.0 102.543533 10884.0 104.260078 11808.0 105.069931 167175.0 107.085426 334358.0 109.064247 18319.0 109.101212 215708.0 111.079559 12314.0 111.116577 13680.0 117.068069 9145.0 119.085564 444513.0 121.063843 60033.0 121.10112 410925.0 123.08007 22734.0 123.116783 309271.0 125.095329 16863.0 129.069061 9438.0 131.08493 43257.0 133.064926 10696.0 133.090271 12899.0 133.10112 332200.0 135.080185 116995.0 135.116714 458901.0 136.179276 10662.0 137.095169 18153.0 137.132614 140285.0 139.049484 47482.0 139.110901 44010.0 145.101456 107292.0 147.07988 22069.0 147.116806 231704.0 149.0961 249635.0 149.119186 10644.0 149.132401 239020.0 151.110687 11865.0 157.101059 95372.0 159.116776 137010.0 161.095993 85820.0 161.132141 238431.0 163.110718 48961.0 163.148178 85086.0 169.100235 12773.0 171.116135 65337.0 173.095474 15359.0 173.11618 14182.0 173.132263 248161.0 175.111191 54891.0 175.148026 642422.0 177.126907 35951.0 177.163528 186296.0 183.116547 40238.0 185.13118 48924.0 187.148087 100112.0 189.125336 45266.0 189.163635 1521305.0 191.141571 16118.0 191.179474 169319.0 197.131683 52032.0 199.147995 233756.0 201.127747 13422.0 201.163666 115142.0 203.142593 19566.0 203.178101 39941.0 207.173355 9379.0 211.147018 46516.0 213.164032 87197.0 215.143448 123321.0 215.178696 102420.0 217.158707 637301.0 217.19397 16923.0 219.1745 75165.0 225.163406 23313.0 227.179062 87301.0 229.158401 40685.0 229.193817 45467.0 231.173035 41886.0 233.189041 11683.0 235.168121 42535.0 239.179184 36750.0 241.194702 81740.0 243.17688 35133.0 243.209076 55048.0 245.094681 10942.0 245.188919 53738.0 247.107361 14565.0 251.179443 20527.0 253.194412 164225.0 255.209549 19950.0 257.188568 70206.0 259.203186 19122.0 261.123169 104810.0 265.195129 13409.0 267.210297 99870.0 269.191986 16964.0 269.223816 15806.0 271.205109 184297.0 277.178894 65694.0 279.208374 23706.0 281.224976 20030.0 283.205109 22953.0 285.221588 99145.0 287.138641 42290.0 295.238251 11869.0 297.221985 15022.0 301.154877 69089.0 305.229218 14320.0 311.235779 20070.0 323.235474 12761.0 327.167908 11306.0 333.2565 11612.0 337.252411 15372.0 339.27063 9946.0 341.186737 38117.0 341.819977 9293.0 345.071503 10103.0 355.20163 294785.0 365.186707 22307.0 381.177094 14412.0 387.191406 14444.0 389.320129 247267.0 407.238037 14806.0 407.330139 467828.0 419.231628 21537.0 423.229492 13766.0 425.340881 14104.0 433.252106 14397.0 437.243225 201410.0 447.267456 14713.0 449.245575 20953.0 467.352325 55372.0 503.283478 12297.0 505.307617 10011.0 555.356873 221450.0 573.36853 5936924.0 574.369263 14280.0 633.389587 17127084.0 634.393433 60315.0 674.418701 50964.0 678.453003 14771.0 1165.381226 11192.0 1205.753418 46047.0 1265.772461 6326698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106483 PEPMASS=1263.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc([N+](=O)[O-])cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=DOFHBPYYAMNAKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106483 SCANS=4049 107.037621 9893.0 112.985184 13939.0 137.035568 750738.0 171.107605 7112.0 248.107086 6751.0 268.365692 7832.0 360.240082 8865.0 465.335663 12531.0 571.353333 62830.0 631.376038 8218260.0 635.55542 9793.0 1263.756714 10223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106484 PEPMASS=339.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl thiophene-2-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C18H10O5S/c19-13-10-16(15-3-1-7-21-15)23-14-6-5-11(9-12(13)14)22-18(20)17-4-2-8-24-17/h1-10H INCHIAUX=ZRAFDJUFNWCVER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106484 SCANS=4050 52.281559 2971.0 56.315331 3015.0 60.533058 2927.0 64.572281 3277.0 71.062393 3317.0 74.65049 3343.0 76.576759 3271.0 89.367538 2630.0 104.280693 2964.0 110.989906 2603395.0 118.647797 3058.0 121.991249 3055.0 141.393845 3401.0 143.968033 3031.0 162.364639 3005.0 181.121231 3036.0 185.383484 2983.0 211.039658 4507.0 228.042343 5907.0 229.049271 256126.0 255.028915 24535.0 339.031738 5622353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106485 PEPMASS=361.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl thiophene-2-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C18H10O5S/c19-13-10-16(15-3-1-7-21-15)23-14-6-5-11(9-12(13)14)22-18(20)17-4-2-8-24-17/h1-10H INCHIAUX=ZRAFDJUFNWCVER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106485 SCANS=4051 52.733799 2872.0 55.376911 2195.0 60.224461 2385.0 65.377113 2377.0 70.538628 2642.0 70.669289 2777.0 110.989143 2552.0 119.840691 2915.0 185.391327 3515.0 197.435471 2659.0 359.242249 3302.0 361.01355 2456282.0 379.023285 15908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106486 PEPMASS=460.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C24H21N5O3S/c1-14-8-10-16(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-18-15(2)32-23(27-18)17-6-4-5-7-19(17)31-3/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=ZHNUYZFQNDRIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106486 SCANS=4052 69.033859 3410.0 91.054108 4290.0 96.619164 2889.0 104.286461 2972.0 105.069717 19741.0 106.065422 3688.0 107.04892 50268.0 131.048981 34146.0 132.057037 14911.0 133.064865 19658.0 134.059921 332435.0 145.064758 7691.0 159.068161 4175.0 160.075562 141441.0 172.075287 6382.0 178.740662 3589.0 201.342026 4441.0 202.086029 4876302.0 209.867752 4877.0 243.113907 4815.0 259.063904 19416.0 327.091888 3488.0 343.824677 3335.0 460.142822 2471307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106487 PEPMASS=482.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C24H21N5O3S/c1-14-8-10-16(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-18-15(2)32-23(27-18)17-6-4-5-7-19(17)31-3/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=ZHNUYZFQNDRIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106487 SCANS=4053 52.111019 2904.0 54.549068 3145.0 60.530701 3025.0 61.860729 3166.0 64.754929 2671.0 66.400871 2977.0 68.139503 3128.0 75.21212 3416.0 90.059937 2977.0 96.634377 3445.0 105.069687 6821.0 107.04911 23210.0 112.935432 3009.0 115.849121 3539.0 120.864822 3557.0 131.048859 6144.0 132.080551 6324.0 133.065048 4211.0 134.059998 120510.0 140.399216 3511.0 160.075317 59495.0 172.075333 4403.0 194.417099 3397.0 202.08606 1382932.0 209.554276 6690.0 210.052582 83348.0 225.075211 4626.0 257.065186 4833.0 279.030548 114450.0 280.003479 4187.0 280.038391 148061.0 281.046265 312883.0 467.101318 106341.0 479.38623 5828.0 482.125153 5970807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106488 PEPMASS=458.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C24H21N5O3S/c1-14-8-10-16(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-18-15(2)32-23(27-18)17-6-4-5-7-19(17)31-3/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=ZHNUYZFQNDRIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106488 SCANS=4054 55.16584 2589.0 57.649948 2919.0 57.975231 28977.0 66.751488 2672.0 82.410088 2710.0 92.024879 2886.0 92.391647 3025.0 101.891113 2769.0 104.301552 2836.0 111.003487 2585.0 118.673553 2967.0 155.061844 35643.0 163.847809 3349.0 197.059402 38337.0 198.06813 10429.0 225.078262 112792.0 236.00824 3134.0 255.034744 75342.0 256.042725 1224870.0 257.050415 144158.0 271.066132 35867.0 458.129608 724616.0 480.969238 2895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106489 PEPMASS=210.578 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-6-propylpyrimidin-2-ylthio)-N-(2-phenyl(4-hydroimidazo[1,2-a]pyri din-3-yl))acetamide CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(-c3ccccc3)nc3ccccn23)n1 INCHI=InChI=1S/C22H21N5O2S/c1-2-8-16-13-18(28)26-22(23-16)30-14-19(29)25-21-20(15-9-4-3-5-10-15)24-17-11-6-7-12-27(17)21/h3-7,9-13H,2,8,14H2,1H3,(H,25,29)(H,23,26,28) INCHIAUX=IXMAERWORNOHRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106489 SCANS=4055 51.877441 3128.0 65.039047 18251.0 67.054619 135631.0 69.008667 4744.0 69.070267 5706.0 70.065468 57800.0 73.951141 3615.0 78.893188 3028.0 82.028931 119642.0 82.065086 7596.0 92.049797 12461.0 94.065102 6776.0 95.036774 13450.0 95.049149 82673.0 95.060463 15689.0 96.044296 15472.0 101.016747 6298.0 106.065437 3297.0 109.076233 6909.0 110.060219 6395.0 112.07563 130537.0 114.024513 15769.0 117.011459 26408.0 120.044273 7136.0 124.07563 761276.0 125.078796 27960.0 131.059906 5082.0 137.070938 126609.0 139.086472 132254.0 140.090775 4573.0 141.036942 3326.0 142.01947 536238.0 143.022797 15379.0 152.094299 18667.0 154.032501 23825.0 155.027298 81391.0 155.068787 2618.0 155.080963 33617.0 156.034927 110937.0 157.037979 4309.0 169.043076 25469.0 170.050644 304774.0 171.058472 84430.0 179.081299 66840.0 182.313004 3603.0 183.058609 737506.0 183.090027 175189.0 184.065338 80765.0 184.09462 11088.0 185.074036 138673.0 186.075302 4619.0 187.575302 5323.0 195.091476 4138.0 196.057968 13347.0 196.581772 5069.0 201.572495 17386.0 207.09137 38373.0 208.099838 250064.0 209.094559 874474.0 209.78923 4557.0 210.102371 2142695.0 210.577866 6378610.0 211.053482 499717.0 211.079208 969378.0 211.104782 160605.0 211.370697 4995.0 212.056198 27414.0 220.087875 6425.0 222.102295 92075.0 223.105423 4904.0 231.09137 19398.0 236.081558 278526.0 237.084625 18564.0 250.097153 130486.0 251.103043 28141.0 254.074844 5623.0 282.069122 90798.0 284.084564 312764.0 285.086884 33023.0 308.097595 4951.0 309.079834 167858.0 310.083038 25267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106490 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-6-propylpyrimidin-2-ylthio)-N-(2-phenyl(4-hydroimidazo[1,2-a]pyri din-3-yl))acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(-c3ccccc3)nc3ccccn23)n1 INCHI=InChI=1S/C22H21N5O2S/c1-2-8-16-13-18(28)26-22(23-16)30-14-19(29)25-21-20(15-9-4-3-5-10-15)24-17-11-6-7-12-27(17)21/h3-7,9-13H,2,8,14H2,1H3,(H,25,29)(H,23,26,28) INCHIAUX=IXMAERWORNOHRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106490 SCANS=4056 55.15546 4472.0 55.439232 4452.0 60.667332 5179.0 66.735558 4009.0 67.443428 4482.0 73.94194 4276.0 73.947159 5499.0 77.120049 9084.0 78.034973 22883.0 78.252274 4605.0 82.028893 9665.0 91.07016 4479.0 95.060097 23342.0 96.04422 19747.0 101.487717 4212.0 116.049133 6888.0 118.064781 63382.0 124.066597 6299.0 124.075661 106996.0 130.065613 4558.0 136.200882 5267.0 146.059525 11443.0 156.043488 6673.0 180.080948 5288.0 181.075775 160401.0 183.058914 182221.0 183.091339 235315.0 185.074158 58732.0 194.066147 4997.0 194.082199 32004.0 195.091522 174137.0 205.075348 31589.0 206.083237 8537.0 207.091309 27298.0 208.085785 92706.0 209.094437 1149129.0 210.102356 3753481.0 211.053391 116706.0 220.086777 27318.0 221.094818 10091.0 222.102249 2194215.0 223.086151 246513.0 223.11116 5783.0 232.086288 30951.0 233.070099 38433.0 235.073517 8987.0 235.139496 7462.0 236.081451 12636543.0 237.029587 6447.0 249.089508 5999.0 250.097 1769659.0 254.074341 140276.0 261.18457 5235.0 265.445557 4727.0 282.068939 968313.0 283.088562 6738.0 284.084198 23506.0 309.082642 11363.0 316.621246 5442.0 346.165192 27390.0 402.139709 19012.0 417.913849 18720.0 420.147888 17639290.0 422.396332 9957.0 429.742218 5993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106491 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-6-propylpyrimidin-2-ylthio)-N-(2-phenyl(4-hydroimidazo[1,2-a]pyri din-3-yl))acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(-c3ccccc3)nc3ccccn23)n1 INCHI=InChI=1S/C22H21N5O2S/c1-2-8-16-13-18(28)26-22(23-16)30-14-19(29)25-21-20(15-9-4-3-5-10-15)24-17-11-6-7-12-27(17)21/h3-7,9-13H,2,8,14H2,1H3,(H,25,29)(H,23,26,28) INCHIAUX=IXMAERWORNOHRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106491 SCANS=4057 52.033138 2877.0 55.15995 3116.0 57.975128 45503.0 70.433983 3013.0 72.974922 3166.0 73.496613 3246.0 109.076897 5454.0 114.985947 20850.0 116.928223 4502.0 135.056534 50085.0 137.071899 28231.0 153.066467 14639.0 165.805359 3450.0 169.044144 123895.0 181.043961 20034.0 183.059677 128260.0 208.088531 55322.0 209.039062 169041.0 233.083221 718863.0 301.145691 12292.0 317.13916 24224.0 343.143005 3351.0 343.693878 4719.0 344.151794 5071209.0 344.583984 4186.0 374.144104 6433.0 418.134247 400521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106492 PEPMASS=837.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-6-propylpyrimidin-2-ylthio)-N-(2-phenyl(4-hydroimidazo[1,2-a]pyri din-3-yl))acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(-c3ccccc3)nc3ccccn23)n1 INCHI=InChI=1S/C22H21N5O2S/c1-2-8-16-13-18(28)26-22(23-16)30-14-19(29)25-21-20(15-9-4-3-5-10-15)24-17-11-6-7-12-27(17)21/h3-7,9-13H,2,8,14H2,1H3,(H,25,29)(H,23,26,28) INCHIAUX=IXMAERWORNOHRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106492 SCANS=4058 61.889549 3979.0 73.959709 4158.0 80.709953 3665.0 92.388947 4762.0 96.896423 3828.0 107.156219 3700.0 118.665237 4541.0 135.241547 4188.0 144.211182 3606.0 156.51651 4125.0 157.54657 3376.0 169.044846 26950.0 183.060425 31392.0 208.088135 6496.0 209.039001 41641.0 215.475388 4131.0 233.083084 97221.0 266.996033 3415.0 344.151703 1345951.0 418.134369 740858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106493 PEPMASS=285.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-6-5-12(18)8-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=JQPWYZMMVLNRCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106493 SCANS=4059 53.94323 2743.0 60.335892 2789.0 70.611427 3196.0 90.14032 2725.0 92.389343 3407.0 104.299019 4388.0 118.668678 3979.0 131.58963 3166.0 133.029388 27521.0 148.956665 5502.0 150.995697 12720.0 162.636078 2858.0 186.266373 2730.0 241.04216 88071.0 243.021561 122025.0 244.983017 3459.0 249.054062 5255.0 257.035919 3645.0 264.990875 5127.0 285.032135 4727988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106494 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-6-5-12(18)8-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=JQPWYZMMVLNRCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106494 SCANS=4060 50.881271 3253.0 56.482861 2762.0 66.739754 2601.0 68.997398 4157.0 82.395027 3443.0 82.944794 3252.0 92.374077 4266.0 94.040947 7215.0 119.049042 28778.0 123.042923 3644.0 125.014748 5767.0 131.048859 6661.0 137.014679 42109.0 138.970123 2822.0 138.994568 3705.0 141.775757 3146.0 147.043747 15202.0 149.014496 31644.0 153.846588 3026.0 165.009888 12421.0 165.069687 3984.0 167.085312 6152.0 178.078293 4886.0 179.0849 4143.0 180.093658 5291.0 181.06488 5764.0 189.046249 12252.0 195.080139 38023.0 196.088165 42788.0 207.080322 14979.0 208.087845 67386.0 213.046997 5261.0 222.898804 3830.0 223.074844 68790.0 224.082718 528358.0 228.033554 14285.0 231.056473 293460.0 241.0401 5963.0 244.027527 33682.0 251.069397 38056.0 252.076462 6117.0 259.051025 62870.0 285.79248 4051.0 287.046204 7360657.0 288.311218 3041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106495 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-6-5-12(18)8-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=JQPWYZMMVLNRCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106495 SCANS=4061 56.65519 2131.0 62.277328 2252.0 82.459358 2007.0 82.969101 2245.0 87.656914 2338.0 104.279549 3080.0 117.556976 2308.0 129.063278 2083.0 157.964233 2550.0 169.477844 2520.0 211.395645 2255.0 211.416687 2369.0 273.834808 2508.0 309.028015 583028.0 327.038208 11826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106496 PEPMASS=571.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-6-5-12(18)8-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=JQPWYZMMVLNRCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106496 SCANS=4062 70.252357 2703.0 81.997879 2611.0 85.173286 2843.0 91.378937 2516.0 95.959923 2535.0 104.295357 2524.0 118.666847 3297.0 125.828941 2338.0 157.992905 2699.0 192.251816 3036.0 212.161682 3502.0 221.859207 2705.0 285.032074 353802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106497 PEPMASS=283.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Caffeic acid phenethyl ester CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1 INCHI=InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ INCHIAUX=SWUARLUWKZWEBQ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106497 SCANS=4063 87.631554 3334.0 101.440681 2598.0 121.029343 6587.0 133.029327 47445.0 134.037079 34779.0 135.04512 860170.0 137.0242 54256.0 139.039856 20038.0 148.052811 3408.0 150.031586 4469.0 161.024216 332014.0 178.027008 16509.0 179.034882 1041355.0 242.301285 3254.0 281.852203 4301.0 283.097473 3810183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106498 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Caffeic acid phenethyl ester CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1 INCHI=InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ INCHIAUX=SWUARLUWKZWEBQ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106498 SCANS=4064 53.03904 4714.0 55.554401 2777.0 79.054527 38421.0 91.054443 41504.0 92.367996 3533.0 103.054039 23059.0 105.069847 2601097.0 123.043999 13403.0 127.0728 5862.0 128.009399 2830.0 129.069687 10457.0 138.089081 16180.0 143.049118 2968.0 146.096283 4680.0 146.835022 2635.0 153.684174 2326.0 161.059357 17177.0 163.038635 12882.0 168.099518 18647.0 179.084824 4183.0 189.054474 44714.0 198.366318 2441.0 207.080841 11507.0 211.263321 2515.0 225.090622 152036.0 239.040192 4627.0 239.106964 19047.0 244.043579 3807.0 249.092148 3265.0 257.050262 6044.0 262.055237 29936.0 266.069061 2623.0 267.101074 118461.0 271.601868 2730.0 280.06601 17051.0 285.076569 4720.0 285.110229 3945.0 285.177856 170278.0 288.64679 2642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106499 PEPMASS=567.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Caffeic acid phenethyl ester CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1 INCHI=InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ INCHIAUX=SWUARLUWKZWEBQ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106499 SCANS=4065 51.31562 2505.0 55.215351 2588.0 63.53331 2514.0 65.929352 3354.0 68.445091 2884.0 90.306686 2639.0 135.044769 48255.0 161.023544 19439.0 179.034515 93577.0 179.051804 3843.0 208.663483 9354.0 283.09726 505280.0 309.054657 2965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106500 PEPMASS=307.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Caffeic acid phenethyl ester CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1 INCHI=InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ INCHIAUX=SWUARLUWKZWEBQ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106500 SCANS=4066 55.55534 2034.0 64.972214 2286.0 66.740677 2433.0 73.950104 3072.0 82.395103 2786.0 92.372498 2563.0 104.280006 3305.0 105.069649 23485.0 106.073036 4909.0 108.592209 2423.0 115.038689 1991.0 154.135101 2156.0 175.340256 2305.0 190.727219 2425.0 194.361847 2321.0 202.278793 2132.0 272.940063 2626.0 307.093323 576408.0 307.187195 29030.0 307.226654 7984.0 327.734924 2366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106501 PEPMASS=343.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106501 SCANS=4067 70.276314 3039.0 71.912354 3388.0 75.165359 3434.0 92.358307 3845.0 92.364616 3441.0 144.601715 3362.0 149.392822 2981.0 199.036591 3794.0 208.056808 3295.0 209.50148 12482.0 229.046677 458676.0 343.114594 12865629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106502 PEPMASS=321.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106502 SCANS=4068 55.018379 14074.0 63.69521 3962.0 66.730171 4166.0 79.054497 8557.0 81.070053 111152.0 91.054367 5158.0 91.404503 3842.0 92.358887 5127.0 93.070053 3677.0 97.065063 4306.0 109.064537 41573.0 110.307922 3428.0 127.075447 21736.0 135.080215 23843.0 140.31955 4615.0 152.006729 3881.0 159.043808 228103.0 175.074799 30469.0 177.054398 354070.0 179.07019 20975.0 193.049423 15594.0 195.064941 492737.0 207.064941 9311867.0 215.10585 42410.0 219.064499 56541.0 221.080612 25181.0 223.059982 95130.0 233.081161 14784.0 239.106293 19593.0 241.12149 18859.0 247.095749 17192.0 257.11499 5240.0 259.096436 41933.0 261.111603 49315.0 265.824036 3939.0 267.098877 5628.0 270.085022 12747.0 275.127167 1845522.0 279.120361 6432.0 279.99826 7397.0 285.111542 351719.0 303.121887 1616530.0 321.132446 9264417.0 323.137146 22460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106503 PEPMASS=319.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106503 SCANS=4069 59.01339 5453.0 64.019638 3348.0 73.029198 6045.0 73.958252 2654.0 95.049873 23439.0 112.985207 6225.0 134.665741 3499.0 135.045288 7224.0 136.215591 2909.0 137.024033 4527.0 149.060471 3750.0 157.978806 3776.0 161.060501 4879.0 161.097824 3455.0 173.060135 3987.0 177.020279 4849.0 178.027557 5248.0 179.034943 259377.0 187.075348 4459.0 189.092911 7263.0 191.035019 643699.0 192.042847 181600.0 193.049774 3816.0 199.112823 42767.0 201.092346 7414.0 203.034607 20283.0 205.050537 165242.0 207.066223 154434.0 209.128235 11242.0 215.107712 38709.0 216.116638 3537.0 219.06279 3672.0 224.032288 68164.0 225.091125 5651.0 231.066742 19216.0 232.074417 5149.0 233.082291 45453.0 241.0867 4448.0 243.067291 19281.0 243.102493 156729.0 245.081848 64379.0 247.097565 12468.0 257.116669 4285.0 259.097656 7375.0 265.677979 3313.0 269.082001 47924.0 275.129089 837099.0 285.077637 5542.0 287.092712 346618.0 291.126129 3884.0 301.108704 22503.0 319.118988 5308627.0 556.593018 3479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106504 PEPMASS=319.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106504 SCANS=4070 61.822262 2803.0 66.740753 3013.0 73.029152 5045.0 73.949867 2860.0 95.050201 16113.0 124.714729 3150.0 135.044952 12955.0 137.024979 4383.0 161.060806 3952.0 161.096725 5715.0 163.040466 3843.0 173.061111 4883.0 178.0271 6654.0 179.035126 159181.0 186.769287 2816.0 187.074768 3894.0 189.091995 4841.0 191.035233 471102.0 192.042938 123726.0 193.051025 3369.0 199.113113 29425.0 201.092285 4811.0 203.035431 17216.0 204.04216 3272.0 205.050766 137859.0 207.066132 73486.0 215.107681 25562.0 216.115448 3601.0 224.032654 49071.0 225.093719 4034.0 231.065948 13455.0 231.139847 2961.0 232.074875 3004.0 233.081467 20491.0 238.049072 3411.0 243.067673 11777.0 243.102539 97549.0 245.081924 45606.0 259.098328 9765.0 269.082581 32923.0 275.129364 510069.0 285.078339 5288.0 287.092926 199539.0 301.108002 19355.0 319.11908 3124940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106505 PEPMASS=321.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106505 SCANS=4071 56.900921 2392.0 57.411499 3356.0 81.070213 20382.0 89.163727 2636.0 89.683792 2696.0 92.367104 3285.0 104.276047 2957.0 109.064667 10784.0 127.075089 4150.0 132.532043 2639.0 149.288635 3583.0 159.043777 40141.0 175.076004 3175.0 177.05455 79548.0 185.117325 2998.0 195.064941 95119.0 207.065094 2114682.0 215.106125 4100.0 219.064636 10953.0 223.06012 21996.0 259.096039 3527.0 261.110443 10965.0 275.12735 375577.0 285.111145 74687.0 303.122101 282939.0 313.988373 3079.0 321.13269 2302545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106506 PEPMASS=343.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106506 SCANS=4072 51.523029 2722.0 63.338268 2538.0 73.758453 2391.0 78.78167 2935.0 104.271423 2821.0 104.597069 2668.0 118.639259 3464.0 119.179352 2658.0 136.193268 3198.0 229.046677 149141.0 258.382233 3492.0 343.114594 4642193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106507 PEPMASS=639.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106507 SCANS=4073 59.49638 2959.0 63.6726 2551.0 66.620583 2835.0 66.742561 2720.0 71.433357 2953.0 82.397942 4349.0 104.285133 3361.0 152.662231 2763.0 157.322006 3162.0 230.754044 2897.0 264.511963 2764.0 280.797607 2563.0 297.463837 3064.0 319.119446 50726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106508 PEPMASS=314.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3,4-dimethoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccccc2[N+](=O)[O-])cc1OC INCHI=InChI=1S/C17H15NO5/c1-22-16-10-8-13(11-17(16)23-2)15(19)9-7-12-5-3-4-6-14(12)18(20)21/h3-11H,1-2H3/b9-7+ INCHIAUX=HSDBVTMXXGJQGH-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106508 SCANS=4074 75.044273 5450.0 76.031151 5983.0 78.046509 4014.0 79.054779 4492.0 81.070107 4839.0 91.054558 16060.0 92.025772 465090.0 92.387413 4575.0 94.041832 4214.0 103.054169 9129.0 104.026176 9107.0 104.300507 5245.0 105.03344 49490.0 107.049187 25493.0 109.064903 16141.0 118.041039 31753.0 120.020576 686674.0 121.028313 6054.0 121.065613 4657.0 122.035652 5195.0 123.044357 16219.0 124.051903 231301.0 125.060089 6656.0 130.041306 4439.0 131.04892 44765.0 132.057205 48083.0 133.028748 4444.0 133.064346 8207.0 135.043686 6061.0 136.015579 170874.0 136.039398 23001.0 136.050842 5166.0 136.23056 5345.0 137.059738 201549.0 138.067459 114956.0 139.063644 7206.0 139.075302 163454.0 145.065369 4455.0 146.036392 25181.0 147.043396 4107.0 148.039291 30126.0 148.051849 30369.0 149.059677 31900.0 150.01857 4548682.0 151.074722 4049.0 152.034348 4126.0 161.046295 5885.0 161.059906 14679.0 163.074539 45163.0 164.083221 15669.0 165.070419 9089.0 167.08551 6705.0 168.029495 17139.0 175.038879 7900.0 176.034012 220898.0 178.049301 6126.0 178.078125 6607.0 179.084396 12952.0 183.080368 4928.0 191.070221 206305.0 193.063995 5227.0 195.081223 9261.0 197.095749 5047.0 207.080902 44167.0 208.087051 5544.0 209.095078 45725.0 210.069138 5284.0 221.096344 15951.0 223.075165 24571.0 225.091095 57215.0 235.074814 21326.0 237.05304 4983.0 237.091324 52366.0 238.099487 4585.0 239.106216 25749.0 240.076675 6296.0 241.0858 15658.0 249.090393 16037.0 251.069336 7861.0 252.063553 35728.0 253.0867 95893.0 254.081482 29033.0 255.093674 5519.0 264.06604 7312.0 266.080292 40748.0 267.054047 5042.0 267.101471 99964.0 268.062378 49347.0 268.105469 50986.0 269.077393 5397.0 271.088684 4838.0 272.092072 34802.0 281.067566 79319.0 282.075531 169937.0 283.082733 67351.0 284.062805 48271.0 284.100372 10374.0 296.091492 267190.0 297.099518 144576.0 298.07251 47142.0 299.088989 114226.0 300.098572 183930.0 314.101654 13929121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106509 PEPMASS=413.207 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vincristine sulfate CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C=O)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1 INCHI=InChI=1S/C46H56N4O10/c1-7-43(55)22-27-23-48(24-43)18-14-29-28-12-9-10-13-32(28)47-37(29)36(38(53)58-5)35(27)30-20-31-33(21-34(30)57-4)50(25-51)40-45(31)16-19-49-17-11-15-44(8-2,39(45)49)41(60-26(3)52)46(40,56)42(54)59-6/h9-13,15,20-21,25,27,35-36,39-41,47,55-56H,7-8,14,16-19,22-24H2,1-6H3/t27-,35+,36+,39-,40+,41+,43-,44+,45+,46-/m0/s1 INCHIAUX=JREDFFDGXSQDOD-GNOSTTNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106509 SCANS=4075 58.06535 169907.0 67.054497 66887.0 68.049538 61077.0 68.203362 33361.0 69.070343 33752.0 70.065277 48605.0 79.054153 191730.0 80.049744 92433.0 81.070099 257550.0 82.065102 129309.0 83.049088 55418.0 83.06749 29721.0 83.072731 34095.0 84.080994 224352.0 86.096741 31588.0 91.054024 42397.0 92.37085 29588.0 93.069893 353908.0 94.065048 149144.0 95.085533 324238.0 96.080673 52852.0 98.096024 49572.0 104.277672 34161.0 105.069527 59587.0 106.064682 114008.0 107.085129 158206.0 108.080673 1060439.0 109.571678 30273.0 110.096138 262395.0 112.074699 41333.0 112.112053 63793.0 113.083267 32216.0 121.088013 130277.0 122.096336 1970024.0 123.08004 53270.0 123.103317 43031.0 124.11203 1378017.0 126.091362 431213.0 126.127586 70341.0 127.098839 43994.0 128.485901 30136.0 130.064972 355676.0 132.0811 41499.0 133.051987 130563.0 133.06459 53500.0 134.06041 46491.0 134.096146 253842.0 135.080612 38647.0 136.111694 69194.0 137.028198 28841.0 138.127609 205090.0 140.106918 1489345.0 141.111771 50458.0 142.122787 500026.0 143.072647 57131.0 144.080612 1399060.0 145.083633 29849.0 148.075592 38838.0 150.091034 182444.0 154.122162 64552.0 156.138321 64685.0 158.095642 49306.0 162.090714 136956.0 167.069427 50278.0 173.085266 31658.0 174.090897 42297.0 180.439255 31677.0 184.07547 43527.0 186.089996 30010.0 188.087952 57352.0 193.07341 30854.0 202.085983 60664.0 204.101959 43375.0 212.069397 52776.0 214.086823 38654.0 216.103195 32086.0 234.633682 36081.0 237.611816 70583.0 239.625977 47142.0 248.632874 45435.0 251.608185 132477.0 252.111679 35700.0 254.61319 56145.0 264.61795 31891.0 264.646149 574063.0 265.145844 66708.0 265.65213 46273.0 268.611938 170293.0 269.631195 35942.0 270.133972 36610.0 270.644531 131084.0 271.626282 43900.0 272.644073 68440.0 277.621338 49290.0 278.641479 184700.0 279.144165 42794.0 279.651581 480856.0 280.151337 51682.0 281.620514 259006.0 282.12323 35303.0 284.189453 33897.0 284.646851 53190.0 285.650391 144242.0 286.148346 71596.0 286.658691 34687.0 288.655457 180430.0 291.661224 56851.0 292.150177 155912.0 292.653137 32445.0 293.164978 28425.0 293.64679 49666.0 300.147491 328349.0 305.65744 69481.0 306.154083 34607.0 307.638275 131763.0 308.658173 49693.0 309.664215 121729.0 314.168732 68878.0 314.672394 45717.0 316.164398 38080.0 318.176025 43719.0 318.663544 31702.0 320.15271 34422.0 321.66983 39316.0 323.174683 172815.0 323.679352 55032.0 328.164124 144319.0 328.664734 44494.0 330.182068 155146.0 330.67807 68922.0 332.178741 479112.0 332.679749 69412.0 333.155731 42028.0 335.173523 123252.0 335.664673 41039.0 336.166748 46115.0 337.173187 282530.0 337.674774 41042.0 338.162109 68671.0 339.188293 945929.0 339.690399 259365.0 342.164673 31956.0 344.180237 1719429.0 344.681641 438207.0 348.191895 166539.0 349.172852 137824.0 351.169922 49146.0 352.17511 42983.0 353.18515 8293229.0 353.686951 2237378.0 358.177826 297220.0 360.18689 38512.0 362.190491 5071865.0 362.691528 1243623.0 365.187469 46374.0 367.182587 1042979.0 367.683441 256037.0 369.19696 41717.0 374.19101 678218.0 374.692352 116509.0 375.168732 41061.0 377.181976 45567.0 383.195709 11271202.0 383.697449 2746169.0 383.754547 53859.0 392.201172 8904727.0 392.703003 2033544.0 393.181061 113556.0 395.196655 38287.0 398.696564 40596.0 404.200989 2680005.0 404.702881 660033.0 407.205536 42122.0 412.704254 331380.0 413.206268 85119064.0 413.707733 22380088.0 435.191406 321371.0 437.212402 36941.0 474.212524 132021.0 495.2099 154242.0 505.235809 116781.0 506.245758 114745.0 518.197205 44769.0 528.282959 64042.0 534.235168 267576.0 535.23938 61997.0 544.278931 243643.0 552.248535 68294.0 583.289124 41418.0 594.264282 55021.0 644.291565 42657.0 705.364502 59265.0 723.380493 343606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106510 PEPMASS=825.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vincristine sulfate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C=O)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1 INCHI=InChI=1S/C46H56N4O10/c1-7-43(55)22-27-23-48(24-43)18-14-29-28-12-9-10-13-32(28)47-37(29)36(38(53)58-5)35(27)30-20-31-33(21-34(30)57-4)50(25-51)40-45(31)16-19-49-17-11-15-44(8-2,39(45)49)41(60-26(3)52)46(40,56)42(54)59-6/h9-13,15,20-21,25,27,35-36,39-41,47,55-56H,7-8,14,16-19,22-24H2,1-6H3/t27-,35+,36+,39-,40+,41+,43-,44+,45+,46-/m0/s1 INCHIAUX=JREDFFDGXSQDOD-GNOSTTNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106510 SCANS=4076 58.065472 5180.0 66.692322 3530.0 66.735268 4491.0 67.054832 4838.0 82.065483 19785.0 82.388603 3693.0 84.081169 4253.0 93.069969 3471.0 95.085701 7409.0 108.081139 23108.0 110.096863 7175.0 121.088516 32528.0 122.09626 61745.0 123.104591 8856.0 124.112221 39954.0 126.091476 4533.0 130.065826 7991.0 134.097031 6205.0 136.112198 30239.0 138.127533 81186.0 140.106995 46639.0 144.080643 102256.0 144.092407 5800.0 150.091232 4670.0 154.123016 7537.0 156.080338 6403.0 156.138718 18391.0 162.092239 5642.0 200.104889 4844.0 208.134705 5913.0 208.580582 6249.0 208.600098 8276.0 214.086151 4884.0 222.111847 6265.0 224.129303 17158.0 225.138382 38828.0 237.139557 4919.0 238.083008 3919.0 251.152908 4068.0 265.170654 18732.0 266.11615 4783.0 277.168579 6622.0 283.180817 4223.0 288.35907 3824.0 320.149628 47006.0 337.19104 6845.0 353.186066 5795.0 395.196014 22597.0 409.207764 5567.0 453.194641 4583.0 455.220764 9127.0 502.272064 4152.0 507.27478 4342.0 511.42627 4620.0 538.280701 3840.0 604.302551 4988.0 687.361145 5902.0 705.363159 16783.0 719.342712 5069.0 747.374756 17493.0 765.384705 40404.0 807.39563 107681.0 825.406189 2881267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106511 PEPMASS=823.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vincristine sulfate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C=O)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1 INCHI=InChI=1S/C46H56N4O10/c1-7-43(55)22-27-23-48(24-43)18-14-29-28-12-9-10-13-32(28)47-37(29)36(38(53)58-5)35(27)30-20-31-33(21-34(30)57-4)50(25-51)40-45(31)16-19-49-17-11-15-44(8-2,39(45)49)41(60-26(3)52)46(40,56)42(54)59-6/h9-13,15,20-21,25,27,35-36,39-41,47,55-56H,7-8,14,16-19,22-24H2,1-6H3/t27-,35+,36+,39-,40+,41+,43-,44+,45+,46-/m0/s1 INCHIAUX=JREDFFDGXSQDOD-GNOSTTNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106511 SCANS=4077 59.013329 195796.0 75.008347 38640.0 82.321243 3197.0 82.410149 4015.0 92.391296 4451.0 104.303917 3762.0 119.894287 3425.0 122.097656 3402.0 135.810257 3258.0 170.923492 3385.0 279.075195 3575.0 346.85025 3459.0 607.439453 4243.0 629.311646 4885.0 643.322754 14302.0 661.340088 103840.0 668.911011 3801.0 671.327454 7402.0 673.340149 37354.0 675.354248 54179.0 703.353516 48278.0 731.345764 8372.0 733.361023 159768.0 735.374329 3946.0 763.367615 29227.0 791.360962 26400.0 823.393372 458982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106512 PEPMASS=584.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dihydroergotamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106512 SCANS=4078 58.065552 7704.0 70.065353 35006.0 94.06498 5270.0 95.718102 5433.0 98.059517 5438.0 104.280281 5255.0 120.080658 8376.0 127.086578 20535.0 130.06514 10558.0 131.048996 6214.0 144.081116 20437.0 151.050156 21786.0 154.06459 105925.0 155.072266 40195.0 156.080109 11856.0 167.073273 10513.0 168.080627 539000.0 169.087769 5587.0 170.096207 19732.0 180.080612 33454.0 182.09668 83943.0 184.099319 10583.0 192.080353 31187.0 194.0961 366180.0 195.104095 160043.0 196.077484 6403.0 196.112823 79326.0 197.106552 122587.0 206.067978 31938.0 207.090729 19395.0 208.075409 72589.0 209.1082 36098.0 210.091064 1097871.0 211.124741 18720.0 212.106766 5884.0 220.099838 7694.0 221.107559 8973.0 222.090958 109722.0 222.115158 48791.0 223.122589 39681.0 224.109238 6897.0 224.130844 32539.0 225.138245 1331480.0 226.146179 11803.0 227.117432 97353.0 228.101028 23328.0 235.122055 38966.0 237.138397 24909.0 238.109421 107463.0 241.133698 46948.0 245.128601 25128.0 251.118835 37286.0 252.149963 10883.0 253.133118 3192026.0 266.16333 7072.0 268.145721 9120.0 269.015594 6193.0 269.126892 7698.0 270.159576 10977938.0 271.143066 38250.0 271.312042 5765.0 286.154907 11335.0 294.159363 673160.0 297.122986 335883.0 312.172272 10069.0 314.151733 7683.0 322.154205 664898.0 469.224579 8100.0 538.281555 249515.0 566.275391 1172203.0 580.645447 7758.0 584.286011 14959507.0 587.957764 9767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106513 PEPMASS=582.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dihydroergotamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106513 SCANS=4079 85.040482 32679.0 86.024391 5543.0 87.008301 26661.0 91.055061 8526.0 92.37722 7709.0 107.025238 31118.0 111.019867 30519.0 113.072327 6322.0 113.604652 4046.0 114.055946 1882182.0 116.050598 36216.0 117.03421 4590.0 124.026779 4374.0 151.052063 6302.0 153.0578 6017.0 154.066498 5043.0 157.053223 40683.0 166.066116 36329.0 167.045639 22224.0 171.092545 469000.0 174.055725 9830.0 174.955978 41222.0 194.095032 16014.0 195.095276 5275.0 197.072723 6602.0 197.108032 35651.0 198.058197 8325.0 198.079376 260907.0 215.082489 169436.0 215.117401 29936.0 223.123825 8033.0 225.102234 30420.0 225.139359 24541.0 227.118683 55522.0 237.104233 17681.0 239.120773 14224.0 241.097733 9099.0 242.943542 17002.0 243.113632 149707.0 243.14061 7031.0 244.099335 7594.0 250.134766 29329.0 251.118805 345380.0 253.134827 6213.0 259.108185 9344.0 261.124176 209570.0 268.145844 160088.0 268.177795 9012.0 269.129822 60943.0 278.165924 10102.0 285.12381 8272.0 286.156006 165067.0 294.16098 21032.0 304.143707 5156.0 305.177002 544253.0 306.161804 36781.0 310.155212 33977.0 310.931 20026.0 312.135406 22726.0 313.119019 138133.0 319.156921 8542.0 320.140289 35861.0 322.156433 22931.0 330.14505 48939.0 331.156403 282053.0 332.1651 24708.0 337.16687 91071.0 338.150757 100922.0 364.158325 7928.0 375.349274 4028.0 378.918854 18625.0 382.192291 187762.0 392.171661 4597.0 395.226044 5888.0 423.218903 932051.0 428.206573 9799.0 446.907257 14745.0 467.20874 2371594.0 538.281799 93721.0 578.609314 7025.0 582.272705 9414685.0 583.272888 6547.0 585.971619 6465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106514 PEPMASS=606.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dihydroergotamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106514 SCANS=4080 58.832371 3905.0 63.423309 3768.0 73.95385 3918.0 77.404984 4229.0 92.379211 6266.0 99.057388 4522.0 103.606842 3712.0 104.283852 3608.0 138.052109 19554.0 225.13797 16583.0 231.405441 4674.0 251.117264 20884.0 253.133713 16924.0 257.089264 8253.0 267.110077 100122.0 275.113892 8786.0 285.084534 81925.0 285.119324 8084.0 292.141449 1815542.0 309.120361 471681.0 310.791656 4518.0 334.152039 200862.0 334.197327 6637.0 337.115234 3302461.0 354.142212 23998.0 362.149323 7454.0 378.142487 8563.0 381.123871 4202.0 382.136566 802886.0 491.202728 7596.0 509.217896 21147.0 545.613892 5132.0 588.259399 5493.0 606.268005 8463111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106515 PEPMASS=292.647 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dihydroergotamine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106515 SCANS=4081 70.065453 699990.0 71.068764 16063.0 91.054077 22327.0 92.374672 3059.0 98.060043 52388.0 98.074593 3018.0 101.915443 3005.0 103.053917 4736.0 104.284058 3287.0 116.071114 10397.0 120.080658 222003.0 120.090477 7201.0 121.085037 4091.0 124.07579 7067.0 130.064896 5426.0 131.049332 5799.0 144.080368 4716.0 153.065292 3345.0 154.075256 3811.0 155.073105 3336.0 156.080811 2971.0 167.081833 5081.0 168.080597 45116.0 172.075531 15480.0 172.112503 4133.0 182.096893 11516.0 190.086151 17790.0 194.095947 31380.0 195.103745 6016.0 196.111725 4393.0 197.107422 19916.0 199.123688 3724.0 200.071365 27685.0 206.068787 16380.0 210.090851 86657.0 214.918213 3923.0 217.133347 19245.0 218.081024 3350.0 222.09137 12411.0 225.138184 64678.0 227.117508 26814.0 228.065109 114502.0 229.070114 5430.0 232.928223 23049.0 241.132217 5120.0 245.128006 616274.0 246.131714 39844.0 249.131195 6035.0 250.937714 6886.0 252.149841 13499.0 253.133087 137523.0 254.136505 6221.0 255.645813 12474.0 262.086884 3248.0 269.127869 56994.0 269.64389 168302.0 270.159637 1854992.0 271.165588 139685.0 283.640961 172354.0 284.142731 31148.0 287.137207 25080.0 292.143219 7079.0 292.646423 1525293.0 293.147522 298781.0 294.159363 42884.0 297.122772 253562.0 298.126556 16270.0 312.169525 50887.0 315.133179 331141.0 316.135681 25141.0 322.153015 33350.0 323.157806 3910.0 441.230011 11424.0 469.222443 12902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106516 PEPMASS=618.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dihydroergotamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106516 SCANS=4082 57.462971 2634.0 65.845886 2558.0 67.962593 2838.0 82.410622 3670.0 87.008583 5957.0 92.387787 4170.0 104.300537 4396.0 111.246696 2839.0 114.046913 3619.0 114.056038 95700.0 136.228119 3374.0 145.403351 3248.0 171.092926 17772.0 198.080185 11151.0 238.882339 3026.0 243.113861 15714.0 250.137039 5022.0 251.118866 12111.0 261.124298 5058.0 268.147644 5302.0 305.176819 19661.0 313.118561 22603.0 331.1586 5859.0 338.150452 16205.0 382.193268 3365.0 407.341919 3116.0 423.218689 24955.0 467.209595 74714.0 582.272339 647790.0 618.248657 119394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106517 PEPMASS=428.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}-2-(2-1,2,3,4-tetrahydroisoquinolyl)a cetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc2)CC1 INCHI=InChI=1S/C23H29N3O3S/c1-18-10-14-26(15-11-18)30(28,29)22-8-6-21(7-9-22)24-23(27)17-25-13-12-19-4-2-3-5-20(19)16-25/h2-9,18H,10-17H2,1H3,(H,24,27) INCHIAUX=MTLSQUNSJCQDHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106517 SCANS=4083 57.479931 3461.0 73.962303 3822.0 91.05426 17196.0 92.388901 6181.0 98.096367 8695.0 104.298088 4140.0 105.069901 48849.0 110.452377 3619.0 111.767014 3589.0 115.054337 4821.0 117.069946 73248.0 119.085449 76090.0 129.069427 16594.0 130.064133 4231.0 131.073059 47658.0 134.096924 5838.0 136.226974 4626.0 144.081192 32378.0 146.096359 8042786.0 225.032928 31904.0 266.145935 17367.0 267.115417 56544.0 268.095642 5709.0 324.138763 14995.0 387.047119 8588.0 405.058014 14844.0 426.185822 5169.0 428.19986 9541733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106518 PEPMASS=426.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}-2-(2-1,2,3,4-tetrahydroisoquinolyl)a cetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc2)CC1 INCHI=InChI=1S/C23H29N3O3S/c1-18-10-14-26(15-11-18)30(28,29)22-8-6-21(7-9-22)24-23(27)17-25-13-12-19-4-2-3-5-20(19)16-25/h2-9,18H,10-17H2,1H3,(H,24,27) INCHIAUX=MTLSQUNSJCQDHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106518 SCANS=4084 58.029499 8043.0 66.752777 3191.0 79.957283 40491.0 87.803284 2949.0 92.050087 3870.0 92.396538 3174.0 107.0373 11795.0 113.079903 3207.0 116.049881 3444.0 122.02417 15312.0 123.032372 15931.0 130.065567 13670.0 136.235733 3585.0 144.081253 6602.0 146.097595 27126.0 155.004593 114122.0 181.991684 115795.0 253.101578 966487.0 293.096924 34354.0 322.123505 15700.0 328.088959 2940.0 425.567932 3880.0 426.186035 3565899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106519 PEPMASS=450.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}-2-(2-1,2,3,4-tetrahydroisoquinolyl)a cetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc2)CC1 INCHI=InChI=1S/C23H29N3O3S/c1-18-10-14-26(15-11-18)30(28,29)22-8-6-21(7-9-22)24-23(27)17-25-13-12-19-4-2-3-5-20(19)16-25/h2-9,18H,10-17H2,1H3,(H,24,27) INCHIAUX=MTLSQUNSJCQDHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106519 SCANS=4085 66.076622 2649.0 66.790092 2669.0 68.06971 2567.0 69.746094 2586.0 77.283432 3016.0 92.389931 2971.0 104.001404 2689.0 104.318619 2444.0 119.651772 2800.0 128.062973 2663.0 133.013214 2776.0 136.223328 2705.0 165.526169 2630.0 177.522156 2463.0 194.085953 2565.0 214.289597 2505.0 267.011749 3184.0 379.617645 2844.0 450.181793 1754075.0 468.191925 63438.0 470.200775 3156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106520 PEPMASS=462.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}-2-(2-1,2,3,4-tetrahydroisoquinolyl)a cetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc2)CC1 INCHI=InChI=1S/C23H29N3O3S/c1-18-10-14-26(15-11-18)30(28,29)22-8-6-21(7-9-22)24-23(27)17-25-13-12-19-4-2-3-5-20(19)16-25/h2-9,18H,10-17H2,1H3,(H,24,27) INCHIAUX=MTLSQUNSJCQDHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106520 SCANS=4086 70.945908 2388.0 104.305496 3597.0 118.673332 2995.0 121.365097 2618.0 210.134384 4517.0 246.610443 2553.0 253.100784 25881.0 257.920044 3575.0 284.779877 2736.0 359.335449 3079.0 387.700958 2495.0 426.185822 179980.0 449.064423 2991.0 462.163971 39068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106521 PEPMASS=354.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2-diphenylcyclopropyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1(c1ccccc1)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C25H23NO/c27-24(26-16-15-19-9-7-8-10-20(19)18-26)23-17-25(23,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,23H,15-18H2 INCHIAUX=DWBVHXRPXNOGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106521 SCANS=4087 62.574699 2778.0 66.333076 3010.0 73.944298 3786.0 77.979248 2909.0 91.054367 85604.0 104.27169 3320.0 105.033493 85269.0 105.0644 2513.0 105.07003 38526.0 115.054237 166682.0 116.06205 3394.0 117.069847 142210.0 118.640419 3249.0 119.085571 39438.0 129.069534 10795.0 130.065491 10846.0 131.049118 5762.0 132.08078 324922.0 134.09639 141944.0 142.065521 33021.0 143.049118 134525.0 143.069809 3067.0 144.081039 5386.0 145.064789 36103.0 159.104431 6720.0 160.075607 423024.0 165.070633 3310.0 167.085541 28132.0 172.07547 23013.0 178.077621 34305.0 186.091293 67087.0 187.099304 72225.0 191.085007 13098.0 193.101074 178794.0 202.07843 4243.0 203.085266 112671.0 221.095978 291689.0 222.126862 26679.0 232.110733 3345.0 248.143326 38945.0 276.138367 87805.0 299.915741 3015.0 313.380737 2974.0 326.979767 3210.0 336.173859 4012.0 341.605225 3090.0 353.176483 2971.0 353.266693 3441.0 354.184906 4071908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106522 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2-diphenylcyclopropyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1(c1ccccc1)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C25H23NO/c27-24(26-16-15-19-9-7-8-10-20(19)18-26)23-17-25(23,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,23H,15-18H2 INCHIAUX=DWBVHXRPXNOGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106522 SCANS=4088 92.373032 2964.0 113.504791 2834.0 127.561287 3383.0 129.976028 3161.0 141.071899 3038.0 209.282761 5645.0 334.033905 5377.0 352.996765 12926.0 375.395477 2893.0 376.16687 4118521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106523 PEPMASS=361.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc4ccccc4oc3=O)c2c1 INCHI=InChI=1S/C22H20N2O3/c1-13-7-8-19-17(11-13)16(14(2)24-19)9-10-23-21(25)18-12-15-5-3-4-6-20(15)27-22(18)26/h3-8,11-12,24H,9-10H2,1-2H3,(H,23,25) INCHIAUX=AESQSEBITWRZKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106523 SCANS=4089 51.26614 4302.0 60.235481 6742.0 60.23838 5357.0 66.75042 5043.0 113.806961 6121.0 129.068848 7753.0 131.074265 15472.0 131.08548 57158.0 144.080795 10313.0 145.100983 11684.0 146.096451 86305.0 155.085648 19008.0 156.079971 36515.0 157.088654 755312.0 158.096069 37556.0 159.099792 31199.0 160.111557 9136.0 170.096436 26611.0 171.104797 89379.0 171.515579 6903.0 171.531494 16207.0 172.112045 32392832.0 172.69603 10514.0 173.024948 16675.0 190.049408 58565.0 191.033661 147263.0 211.897858 5445.0 216.065201 341327.0 332.123779 7030.0 343.140717 33559.0 344.127411 27702.0 361.154175 7126039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106524 PEPMASS=383.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc4ccccc4oc3=O)c2c1 INCHI=InChI=1S/C22H20N2O3/c1-13-7-8-19-17(11-13)16(14(2)24-19)9-10-23-21(25)18-12-15-5-3-4-6-20(15)27-22(18)26/h3-8,11-12,24H,9-10H2,1-2H3,(H,23,25) INCHIAUX=AESQSEBITWRZKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106524 SCANS=4090 56.734509 3929.0 76.947441 3630.0 80.944862 3742.0 107.29818 3727.0 172.112274 20863.0 184.716049 3881.0 224.033325 14860.0 240.74649 4619.0 381.211029 17089.0 382.129852 16571.0 383.136566 19572440.0 385.081085 8506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106525 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1 INCHI=InChI=1S/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)/b8-7+ INCHIAUX=PGHXVUXXQIGFAM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106525 SCANS=4091 52.727921 2948.0 56.604061 2237.0 71.912292 2596.0 76.13829 2734.0 82.451286 3338.0 92.050293 5525.0 92.438011 3294.0 94.029579 13407.0 96.336502 2410.0 96.992973 4977.0 99.925583 23785.0 116.92807 3270.0 122.024651 54677.0 133.039963 2464.0 135.032486 107722.0 136.040237 44067.0 145.053009 3012.0 146.061005 104747.0 164.071625 2003626.0 165.055374 4471.0 190.050812 386211.0 205.860764 38405.0 218.082077 2560540.0 262.071747 380797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106526 PEPMASS=264.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1 INCHI=InChI=1S/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)/b8-7+ INCHIAUX=PGHXVUXXQIGFAM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106526 SCANS=4092 64.223969 2677.0 71.013092 21560.0 93.057327 4178.0 94.065071 194192.0 99.007568 530792.0 117.017906 4641.0 118.064758 6437.0 118.718597 2767.0 120.044159 228207.0 122.096222 32833.0 128.049484 5933.0 130.064606 12680.0 132.04422 52567.0 138.054718 603849.0 146.059769 221792.0 156.080582 5446.0 160.07518 13057.0 166.085983 1354167.0 174.054855 59194.0 174.091324 24093.0 176.033157 2544.0 190.049118 5546.0 200.033356 5350.0 202.085403 2951.0 218.044128 59628.0 218.080963 3379.0 232.54425 3095.0 246.075455 863193.0 251.309875 2931.0 264.085815 75547.0 264.127655 11723.0 264.157104 6207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106527 PEPMASS=525.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1 INCHI=InChI=1S/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)/b8-7+ INCHIAUX=PGHXVUXXQIGFAM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106527 SCANS=4093 59.848282 2884.0 60.93499 3005.0 63.419281 3223.0 78.013161 2784.0 84.844833 2887.0 96.992928 4556.0 108.617622 3086.0 122.02475 5246.0 135.033142 24626.0 136.040466 6701.0 145.054016 4020.0 146.061157 19132.0 164.071701 716756.0 190.050995 118615.0 210.144806 6236.0 218.082092 1010140.0 231.414368 3311.0 262.07196 2011843.0 387.881653 3251.0 545.25824 3599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106528 PEPMASS=246.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1 INCHI=InChI=1S/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)/b8-7+ INCHIAUX=PGHXVUXXQIGFAM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106528 SCANS=4094 82.445793 2822.0 95.048767 3006.0 102.430656 3191.0 104.049309 3140.0 108.999977 2913.0 115.934593 3126.0 117.057358 13581.0 118.064949 86786.0 118.721077 3397.0 119.072723 15160.0 120.044243 5440.0 120.079689 3302.0 128.049179 89491.0 129.069626 12195.0 130.064865 144800.0 131.049057 5397.0 131.07283 3585.0 132.044128 589055.0 132.080551 39155.0 136.287857 3643.0 142.064651 3180.0 144.043671 3475.0 145.051865 60601.0 146.059738 2304370.0 146.094543 46206.0 156.080429 79047.0 159.067612 22789.0 160.0392 14899.0 160.075272 141888.0 172.038605 52639.0 172.523224 3018.0 173.04715 22011.0 174.054626 682843.0 174.090775 236034.0 176.033585 42775.0 184.075043 37208.0 190.049301 80858.0 192.06369 3145.0 200.033463 112720.0 202.085907 71628.0 204.064621 33901.0 218.044296 520483.0 218.078506 29028.0 245.079391 3969.0 246.075424 5025400.0 247.07666 5267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106529 PEPMASS=247.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1LCPS5 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1 INCHI=InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3 INCHIAUX=FWYSBEAFFPBAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106529 SCANS=4095 50.78027 3691.0 55.018501 3744.0 59.049969 4444.0 59.21603 3265.0 59.314449 3485.0 63.0186 3247.0 66.630829 5143.0 71.012917 3537.0 71.554512 3484.0 73.06517 22727.0 75.858437 3855.0 79.054947 3710.0 83.205177 3521.0 83.564377 3899.0 84.959976 3313.0 85.710159 4384.0 103.054352 6382.0 117.069771 4036.0 129.070526 4363.0 131.048752 4078.0 136.19487 5093.0 142.077789 7742.0 145.101425 15505.0 147.044617 17952.0 155.085419 18218.0 158.072586 6876.0 159.04335 5342.0 159.080551 15824.0 160.052414 4503.0 167.087112 11456.0 168.917618 5546.0 173.06012 13772.0 173.095581 35156.0 175.038986 1852075.0 176.0466 207569.0 177.053757 18553.0 183.080917 55392.0 185.058884 5105.0 185.096817 15512.0 186.0672 28471.0 186.928513 5855.0 187.000427 6271.0 187.040024 7985.0 187.075394 22017.0 189.054367 82836.0 197.059921 9222.0 199.075821 5421.0 200.046829 5765.0 201.056412 8516.0 201.091049 75184.0 205.049393 6663.0 205.086578 6003.0 211.075363 132266.0 213.055008 88428.0 214.062546 160727.0 227.071472 17803.0 229.085922 2615625.0 246.095535 14471.0 247.096405 18694306.0 248.103638 12407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106530 PEPMASS=269.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1LCPS5 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1 INCHI=InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3 INCHIAUX=FWYSBEAFFPBAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106530 SCANS=4096 52.080662 2177.0 62.951012 2166.0 69.442642 1997.0 73.943962 2251.0 84.959862 8937.0 226.015076 9586.0 269.07843 1411592.0 287.08902 62870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106531 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106531 SCANS=4097 58.61729 2591.0 58.62199 2882.0 63.02354 12648.0 65.002937 10210.0 68.083237 2684.0 73.968964 4195.0 91.018951 3739.0 91.852692 3587.0 107.013847 22259.0 132.022125 3587.0 133.029602 68318.0 135.009048 6663.0 135.045822 5316.0 151.003632 5984.0 157.030396 12933.0 159.045273 33338.0 161.024277 6185.0 169.066208 14620.0 172.885834 4018.0 180.058029 15881.0 181.065903 62525.0 183.044632 29736.0 196.052826 14622.0 197.061218 34294.0 199.040085 15951.0 200.881073 47181.0 201.056335 59784.0 213.055878 15189.0 224.04805 41282.0 225.056137 74170.0 227.034714 21220.0 240.040817 16729.0 241.051132 20315.0 261.641876 3486.0 267.898895 6315.0 268.037476 14793.0 268.741669 16487.0 269.045959 11614566.0 269.368378 8281.0 270.200134 10752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106532 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106532 SCANS=4098 60.500099 1985.0 64.039337 2136.0 92.375221 2197.0 94.75988 2553.0 134.172424 2278.0 200.880722 16587.0 220.636993 2283.0 251.685028 2342.0 269.045563 417960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106533 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106533 SCANS=4099 54.38945 3224.0 54.620441 3083.0 60.518829 3194.0 91.054207 21708.0 91.537102 3038.0 92.347092 3996.0 104.251152 3333.0 111.007599 13390.0 117.608757 4186.0 119.049088 23599.0 121.028519 7578.0 131.049225 3900.0 133.027939 5448.0 133.065002 6126.0 145.028366 90880.0 147.081116 4342.0 149.023483 127564.0 153.018326 344626.0 159.044388 45029.0 165.017731 24937.0 169.064697 18554.0 173.058487 5724.0 183.028183 4821.0 187.038788 15066.0 187.075424 20413.0 197.05925 31285.0 201.054306 5968.0 215.070312 372252.0 225.052353 30878.0 227.069901 7915.0 236.384644 6505.0 243.065094 301728.0 247.892532 8311.0 253.0495 116534.0 269.91095 20695.0 270.051178 16449.0 271.060059 15511454.0 272.21701 21492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106534 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106534 SCANS=4100 51.194069 2379.0 52.375389 2476.0 56.968781 2531.0 75.953377 2623.0 85.563316 2383.0 92.360977 3755.0 108.99736 2582.0 111.008072 2379.0 119.049919 3233.0 145.028061 10588.0 149.023087 20635.0 153.017868 53445.0 159.043106 4866.0 187.036774 2414.0 215.069763 40527.0 225.052872 2943.0 236.386353 3220.0 243.064301 44173.0 245.389801 4450.0 247.892242 3953.0 253.049164 14870.0 256.900116 4678.0 268.456818 2758.0 271.05957 2326117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106535 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106535 SCANS=4101 54.36227 2659.0 61.335861 2430.0 62.176029 2398.0 63.19912 2308.0 66.757187 2724.0 68.059837 2705.0 68.300179 2483.0 73.134148 2452.0 92.156891 2733.0 92.394676 3331.0 116.237503 2890.0 183.691971 2705.0 269.045807 126220.0 423.223114 2594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106536 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106536 SCANS=4102 60.918579 2272.0 73.969559 2239.0 85.21476 2858.0 91.791489 2560.0 191.830429 2403.0 208.903061 5145.0 208.922485 3114.0 269.045441 27440.0 281.93042 2858.0 293.239227 2891.0 303.41217 3258.0 330.241394 2634.0 332.418457 2701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106537 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106537 SCANS=4103 69.719887 2382.0 82.379433 2689.0 104.262444 2755.0 153.327072 2111.0 208.68071 10036.0 208.702408 1837.0 242.391434 2236.0 243.907883 2328.0 256.469727 2927.0 261.463287 3062.0 270.468994 8172.0 293.041595 128636.0 293.13504 17543.0 293.172241 16220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106538 PEPMASS=294.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1 INCHI=InChI=1S/C15H19NO5/c1-3-20-14(18)10-9-13(17)16-12-7-5-11(6-8-12)15(19)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=PJVGSYUSNOAJLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106538 SCANS=4104 55.018291 53292.0 57.454769 2717.0 68.234947 2542.0 73.028618 171867.0 82.406891 3418.0 91.944397 3200.0 92.387222 2802.0 94.065147 25425.0 101.023193 2645116.0 110.891747 3597.0 119.03363 33153.0 120.044342 30532.0 122.095673 5370.0 127.011841 4330.0 129.054382 3200413.0 135.950699 2774.0 138.054382 24356.0 142.049164 12039.0 148.075348 76343.0 152.830475 2903.0 153.506714 3087.0 158.09613 3562.0 166.085892 92670.0 176.070236 432642.0 189.11145 3704.0 192.065125 14125.0 202.049973 31379.0 202.085297 3461.0 204.1008 11456.0 212.403305 4203.0 220.059586 29501.0 220.095963 7004.0 248.091095 1156753.0 276.122253 5354.0 294.13327 60271.0 294.17041 6462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106539 PEPMASS=316.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1 INCHI=InChI=1S/C15H19NO5/c1-3-20-14(18)10-9-13(17)16-12-7-5-11(6-8-12)15(19)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=PJVGSYUSNOAJLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106539 SCANS=4105 53.862961 2325.0 55.166 3482.0 57.2076 2525.0 77.925621 3044.0 82.411331 2742.0 105.25473 2580.0 113.984283 2542.0 161.803329 2637.0 167.686615 3121.0 204.855621 2788.0 218.480911 2595.0 243.08934 4080.0 247.710236 2738.0 279.078552 3111.0 288.086029 4292.0 316.114655 3947110.0 334.124786 10246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106540 PEPMASS=292.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1 INCHI=InChI=1S/C15H19NO5/c1-3-20-14(18)10-9-13(17)16-12-7-5-11(6-8-12)15(19)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=PJVGSYUSNOAJLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106540 SCANS=4106 53.002689 19552.0 59.925678 2604.0 60.544338 2613.0 68.929192 2792.0 80.99794 31781.0 92.816231 2707.0 93.525703 2870.0 118.620567 2648.0 121.029182 36913.0 134.036896 6505.0 135.032791 4529.0 146.061874 3072.0 147.044846 9804.0 156.044998 9974.0 160.040222 3702.0 164.071579 235122.0 173.048096 6390.0 174.032532 4287.0 174.05629 12155.0 175.076065 28035.0 176.035324 26295.0 190.050842 36958.0 203.071304 98781.0 217.037659 16966.0 218.046631 67843.0 218.082077 305833.0 246.077118 3113327.0 292.119293 11382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106541 PEPMASS=328.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1 INCHI=InChI=1S/C15H19NO5/c1-3-20-14(18)10-9-13(17)16-12-7-5-11(6-8-12)15(19)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=PJVGSYUSNOAJLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106541 SCANS=4107 54.55624 2728.0 82.408318 3053.0 86.071388 2328.0 87.89164 2343.0 92.388107 2701.0 157.103027 2373.0 191.946381 10338.0 203.095169 2421.0 212.970581 2331.0 218.083008 2300.0 226.082336 8857.0 246.07724 46096.0 268.073578 17194.0 270.071289 25784.0 275.160553 2152.0 292.119446 10325.0 328.028992 19607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106542 PEPMASS=451.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(4-chlorophenyl)methylthio]ethyl}[4-(2-1,2,3,4-tetrahydroisoquinolylmeth yl)phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C26H27ClN2OS/c27-25-11-7-21(8-12-25)19-31-16-14-28-26(30)23-9-5-20(6-10-23)17-29-15-13-22-3-1-2-4-24(22)18-29/h1-12H,13-19H2,(H,28,30) INCHIAUX=AZXGLTMPLAHQBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106542 SCANS=4108 50.296219 5109.0 50.34581 4935.0 61.01104 9907.0 65.038986 10586.0 66.04641 7963.0 74.006142 11716.0 78.880798 5947.0 79.169853 5033.0 89.038696 20783.0 90.046303 7394.0 91.054207 465381.0 92.38517 6483.0 102.000923 6535.0 103.053841 25721.0 104.016068 7909.0 105.033386 72915.0 105.06974 100463.0 106.064934 1327969.0 115.053726 45844.0 117.057213 42082.0 117.069473 151346.0 118.041077 1316126.0 119.04895 1044930.0 119.085274 136343.0 125.01503 4915202.0 127.012154 107828.0 129.069397 22397.0 130.064758 306776.0 130.075851 13297.0 131.073044 11142.0 132.080536 4732129.0 134.059753 2798437.0 134.0961 381496.0 135.026276 47269.0 135.067368 33548.0 137.014542 11907.0 137.041794 9760.0 139.030594 215482.0 140.025848 20538.0 142.064499 28898.0 142.759964 5667.0 144.080612 13291.0 145.063889 53760.0 145.088409 48829.0 146.059662 115468.0 146.09642 9375.0 149.041855 10805.0 151.030411 21656.0 159.067947 23465.0 160.075241 347233.0 162.090988 1541539.0 163.056625 54412.0 165.070389 13218.0 166.076843 7872.0 172.07457 13354.0 176.051651 9403.0 177.035782 59428.0 178.077271 30293.0 179.085083 502093.0 180.092773 180516.0 183.002472 12160.0 184.010178 56484.0 185.017776 42938.0 189.102997 10669.0 193.055115 1013896.0 193.09935 32662.0 195.117172 8454.0 200.028458 76301.0 205.100342 27071.0 207.080154 7862.0 213.045853 26277.0 214.054031 29918.0 215.061676 364659.0 221.09549 91775.0 222.090698 1518244.0 223.096466 51877.0 229.040833 1210536.0 231.037949 12033.0 233.094574 24021.0 241.040298 136398.0 243.030182 9157.0 243.057053 129603.0 245.017288 81081.0 247.033676 509933.0 248.105377 9474.0 249.031158 11026.0 250.121887 1184532.0 255.12529 6235.0 258.067261 2494138.0 260.064362 27784.0 261.048492 13863.0 268.132355 624970.0 275.028778 44363.0 275.065002 101792.0 276.077637 1207829.0 278.076111 10208.0 282.095123 14207.0 284.083313 9352.0 293.163574 63689.0 299.093079 40004.0 300.057404 40970.0 318.068787 87715.0 325.135681 11952.0 326.14209 7258.0 347.099457 44754.0 448.695129 56516.0 451.158844 36408804.0 453.640839 54269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106543 PEPMASS=473.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(4-chlorophenyl)methylthio]ethyl}[4-(2-1,2,3,4-tetrahydroisoquinolylmeth yl)phenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C26H27ClN2OS/c27-25-11-7-21(8-12-25)19-31-16-14-28-26(30)23-9-5-20(6-10-23)17-29-15-13-22-3-1-2-4-24(22)18-29/h1-12H,13-19H2,(H,28,30) INCHIAUX=AZXGLTMPLAHQBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106543 SCANS=4109 52.306278 2759.0 56.057339 2645.0 60.537811 2477.0 66.745567 2626.0 73.077637 2984.0 73.977913 2623.0 104.283813 3281.0 115.793922 2626.0 133.465851 3219.0 473.141174 1824124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106544 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(4-chlorophenyl)methylthio]ethyl}[4-(2-1,2,3,4-tetrahydroisoquinolylmeth yl)phenyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C26H27ClN2OS/c27-25-11-7-21(8-12-25)19-31-16-14-28-26(30)23-9-5-20(6-10-23)17-29-15-13-22-3-1-2-4-24(22)18-29/h1-12H,13-19H2,(H,28,30) INCHIAUX=AZXGLTMPLAHQBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106544 SCANS=4110 54.14772 2263.0 57.70134 2509.0 57.7052 2383.0 59.299992 2581.0 70.646332 2448.0 73.957733 2468.0 79.955109 2313.0 81.048027 2629.0 82.402847 2771.0 92.382874 2998.0 104.292099 3671.0 112.98526 5158.0 114.013908 2456.0 118.661041 2848.0 136.217804 2466.0 148.095825 2599.0 156.988464 43263.0 185.734589 2929.0 329.615753 3219.0 410.362305 2481.0 449.145996 35774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106545 PEPMASS=485.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(4-chlorophenyl)methylthio]ethyl}[4-(2-1,2,3,4-tetrahydroisoquinolylmeth yl)phenyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C26H27ClN2OS/c27-25-11-7-21(8-12-25)19-31-16-14-28-26(30)23-9-5-20(6-10-23)17-29-15-13-22-3-1-2-4-24(22)18-29/h1-12H,13-19H2,(H,28,30) INCHIAUX=AZXGLTMPLAHQBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106545 SCANS=4111 64.2948 2424.0 66.749161 3143.0 73.962273 2530.0 74.383659 2419.0 82.362152 2745.0 89.816902 2304.0 126.643158 2638.0 136.03334 2169.0 136.229782 3050.0 137.606018 2524.0 157.986252 2772.0 248.775223 2628.0 309.092682 3243.0 354.785889 2541.0 485.123199 16479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106546 PEPMASS=277.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-chlorophenoxy)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-1-4-11(5-2-9)19-8-14(18)12-6-3-10(16)7-13(12)17/h1-7,16-17H,8H2 INCHIAUX=DDBGVQHDFCGXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106546 SCANS=4112 51.127289 3044.0 53.451641 2529.0 56.80547 2867.0 72.430641 3527.0 92.382767 2913.0 93.03463 21171.0 95.050087 12397.0 105.034111 4064.0 109.02964 74033.0 118.655067 2915.0 121.029648 774239.0 122.03746 100251.0 123.04528 57965.0 126.99572 123596.0 135.008759 5015.0 148.016815 13919.0 149.024612 1330947.0 150.032394 514264.0 153.019958 2894.0 161.386536 3467.0 165.019119 14371.0 166.990555 57253.0 185.401398 2865.0 192.990128 21595.0 194.464951 2916.0 212.996948 3230.0 235.017029 18250.0 241.051895 13521.0 256.984833 3101.0 277.027588 2760195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106547 PEPMASS=279.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-chlorophenoxy)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-1-4-11(5-2-9)19-8-14(18)12-6-3-10(16)7-13(12)17/h1-7,16-17H,8H2 INCHIAUX=DDBGVQHDFCGXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106547 SCANS=4113 53.039028 3742.0 55.156261 3161.0 67.054459 6124.0 70.780006 2265.0 80.785408 2384.0 80.948021 14761.0 82.615593 2640.0 85.575073 2422.0 92.371834 3097.0 95.049187 72444.0 95.085716 2851.0 111.043961 17619.0 113.015198 38363.0 123.043983 1086983.0 129.009796 9770.0 133.028168 36154.0 134.036179 112531.0 136.201141 3181.0 137.023193 147047.0 141.010071 362250.0 149.023178 16166.0 151.03891 1107105.0 152.046646 102867.0 154.422485 2971.0 166.989304 5119.0 169.004684 14969.0 226.062195 12817.0 233.03598 69091.0 236.10582 4050.0 250.122971 10680.0 261.030914 140944.0 279.041351 363241.0 279.118225 13285.0 279.155365 10692.0 279.192871 9911.0 279.231018 10254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106548 PEPMASS=555.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-chlorophenoxy)ethan-1-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-1-4-11(5-2-9)19-8-14(18)12-6-3-10(16)7-13(12)17/h1-7,16-17H,8H2 INCHIAUX=DDBGVQHDFCGXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106548 SCANS=4114 52.482841 2554.0 60.47102 2544.0 60.566071 2502.0 78.014 2145.0 121.030037 6167.0 126.205391 2578.0 149.024368 24388.0 176.289627 2638.0 208.611862 6105.0 208.631088 3167.0 277.027527 100694.0 289.778168 2769.0 421.370483 3061.0 466.939087 2721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106549 PEPMASS=203.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=20315-68-8 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c3c(c2c1)CCNC3 INCHI=InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3 INCHIAUX=QYMDEOQLJUUNOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106549 SCANS=4115 52.594379 2923.0 57.34161 3174.0 80.16703 3437.0 104.316147 4777.0 105.788857 3670.0 130.065598 6500.0 131.072266 8059.0 143.073029 41011.0 159.067459 100408.0 160.075531 71379.0 173.083725 6270.0 173.495834 22899.0 174.091064 17304994.0 174.689377 22268.0 176.106705 39004.0 179.95726 3974.0 186.090714 148032.0 203.117447 1347286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106550 PEPMASS=286.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl](2-aminophenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)c2ccccc2N)ccc1O INCHI=InChI=1S/C15H15N3O3/c1-21-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16/h2-9,19H,16H2,1H3,(H,18,20)/b17-9+ INCHIAUX=RXJQWJMVEMUUPA-RQZCQDPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106550 SCANS=4116 52.018749 25393.0 65.026711 22521.0 65.038811 396273.0 65.042107 19404.0 72.472359 18989.0 92.049492 1930425.0 117.507896 23651.0 119.036438 26982.0 119.706543 106705.0 120.044319 111041160.0 120.384003 117904.0 138.053406 62067.0 150.054993 134884.0 167.081406 583235.0 180.101212 231686.0 193.062103 29306.0 212.925262 23624.0 254.080719 960857.0 268.107208 31875.0 284.37323 21038.0 286.118042 15697885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106551 PEPMASS=308.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl](2-aminophenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)c2ccccc2N)ccc1O INCHI=InChI=1S/C15H15N3O3/c1-21-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16/h2-9,19H,16H2,1H3,(H,18,20)/b17-9+ INCHIAUX=RXJQWJMVEMUUPA-RQZCQDPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106551 SCANS=4117 69.743561 2686.0 104.297333 2508.0 106.025658 2643.0 110.397453 2542.0 141.092697 2689.0 159.269714 2612.0 236.82515 2786.0 308.100067 3405199.0 326.109528 13576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106552 PEPMASS=284.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl](2-aminophenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)c2ccccc2N)ccc1O INCHI=InChI=1S/C15H15N3O3/c1-21-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16/h2-9,19H,16H2,1H3,(H,18,20)/b17-9+ INCHIAUX=RXJQWJMVEMUUPA-RQZCQDPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106552 SCANS=4118 50.42099 2026.0 69.363403 2595.0 73.964607 2699.0 91.98584 2566.0 92.388817 2525.0 104.301353 2705.0 105.022034 23447.0 108.021492 2839.0 117.045967 43085.0 133.01712 257293.0 134.024979 207069.0 135.032776 17814.0 135.056641 62674.0 142.668716 2414.0 148.040771 57201.0 149.044083 9672.0 150.056198 42703.0 269.080963 104889.0 284.10434 1156911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106553 PEPMASS=403.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yloxy]butanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CC)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C21H19ClO6/c1-3-16(21(24)25-4-2)27-13-9-10-14-18(11-13)26-12-19(20(14)23)28-17-8-6-5-7-15(17)22/h5-12,16H,3-4H2,1-2H3 INCHIAUX=FHMPOSFSXFAVBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106553 SCANS=4119 61.73716 4059.0 65.038727 4128.0 73.065063 7698.0 87.043991 16433.0 98.999321 4757.0 103.347397 3648.0 104.275299 3743.0 115.075394 4722.0 117.033577 3538.0 118.040733 3812.0 118.641853 3864.0 121.028397 179202.0 132.080307 6660.0 134.03566 15733.0 137.023392 81216.0 149.022842 8889.0 156.850616 3368.0 157.962036 3956.0 162.031097 7266.0 167.033981 386418.0 178.990265 27108.0 181.063126 4111.0 208.552429 8423.0 225.054337 14505.0 226.061905 3787.0 233.036179 7034.0 237.054779 5718.0 253.049011 102643.0 261.030304 15262.0 271.015533 7077.0 288.017334 7324.0 289.026001 4742111.0 301.030396 21410.0 329.058807 7464.0 375.062653 155318.0 382.14682 21247.0 399.74527 4624.0 403.094055 9813704.0 411.111877 14088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106554 PEPMASS=425.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yloxy]butanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CC)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C21H19ClO6/c1-3-16(21(24)25-4-2)27-13-9-10-14-18(11-13)26-12-19(20(14)23)28-17-8-6-5-7-15(17)22/h5-12,16H,3-4H2,1-2H3 INCHIAUX=FHMPOSFSXFAVBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106554 SCANS=4120 52.479271 2666.0 56.416031 2894.0 60.527431 3117.0 87.978577 3165.0 90.976547 7016.0 203.104584 3320.0 214.045609 3451.0 220.934937 6228.0 288.921967 28538.0 310.001526 3496.0 323.010864 5500.0 397.04837 3908.0 425.07605 6003570.0 443.086548 18535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106555 PEPMASS=296.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+ INCHIAUX=CLBYJZSPPMBDDF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106555 SCANS=4121 65.039238 37762.0 65.815742 32835.0 66.761551 33865.0 73.973763 46843.0 79.054413 67481.0 92.40284 35089.0 95.834587 29542.0 99.060066 35696.0 103.054047 43751.0 104.314087 31455.0 105.069633 52423.0 109.064682 143684.0 118.041283 162192.0 118.064919 66885.0 120.044319 9866316.0 121.013702 43958.0 121.028328 3666480.0 133.064682 4086078.0 134.743454 30923.0 136.076004 77803.0 137.059479 546275.0 146.059906 10962529.0 147.043823 1828083.0 154.971008 33744.0 160.075516 151194.0 161.059586 32154538.0 162.054749 9339840.0 188.070389 24587712.0 226.121964 145320.0 236.106598 2097394.0 237.091003 455100.0 239.092499 45550.0 253.110474 174307.0 254.117188 3784613.0 255.101212 1240243.0 278.117279 1152228.0 281.105316 188435.0 294.810425 64754.0 296.127655 122951024.0 297.451691 73596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106556 PEPMASS=294.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+ INCHIAUX=CLBYJZSPPMBDDF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106556 SCANS=4122 56.186668 4471.0 60.926701 3682.0 66.769531 5156.0 69.621933 19228.0 93.034286 10101.0 117.035233 5780.0 133.055496 4608.0 145.029968 5928.0 209.433411 9485.0 236.072342 9294.0 237.079239 870060.0 238.063507 10173.0 252.102951 2295458.0 253.084747 39031.0 262.086609 123847.0 264.066589 9882255.0 279.090057 680084.0 279.127563 9368.0 292.094696 6583.0 294.113556 30081208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106557 PEPMASS=318.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+ INCHIAUX=CLBYJZSPPMBDDF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106557 SCANS=4123 57.72805 2495.0 66.76001 2662.0 76.660217 2561.0 85.776398 3028.0 92.400223 3056.0 317.599518 12904.0 318.109528 2430930.0 336.120361 61982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106558 PEPMASS=340.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+ INCHIAUX=CLBYJZSPPMBDDF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106558 SCANS=4124 64.405922 2272.0 64.420593 2319.0 73.986473 2326.0 74.430923 2678.0 82.435677 2305.0 104.315582 2513.0 106.293503 2413.0 237.078979 3719.0 252.102737 43682.0 264.066528 115838.0 279.091766 5788.0 294.113739 871279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106559 PEPMASS=354.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trichodesmine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106559 SCANS=4125 56.049591 4634.0 57.070221 7933.0 67.041931 24482.0 68.049789 15385.0 72.988373 3757.0 79.054077 5004.0 80.049637 24522.0 82.065536 8439.0 83.049217 5485.0 85.064796 24387.0 92.666962 3646.0 93.057564 4402.0 93.069817 7527.0 94.065201 155360.0 95.07296 94723.0 96.080688 18239.0 104.28759 5458.0 105.75843 3945.0 106.06514 43270.0 108.080551 19582.0 110.060364 9123.0 120.080643 577389.0 121.088478 931449.0 122.096268 288825.0 122.106628 8055.0 123.402199 3841.0 127.075111 7792.0 136.075928 31267.0 136.111801 8331.0 138.091217 139798.0 139.098694 75292.0 140.10643 29895.0 145.085587 3925.0 146.095932 7136.0 148.11171 32629.0 153.07814 33501.0 156.101837 26110.0 157.970291 4994.0 158.50177 3991.0 164.106812 425589.0 166.085495 17318.0 174.091095 18892.0 180.101334 173309.0 182.117416 53111.0 184.096024 22990.0 185.068222 22293.0 192.10112 32155.0 200.085129 4217.0 208.097214 58911.0 208.132767 22245.0 210.112198 200853.0 212.127899 17007.0 222.148499 2112598.0 223.119904 797513.0 223.139206 12542.0 228.123276 68446.0 250.143616 118030.0 252.122208 9860.0 255.109818 5524.0 264.156311 6203.0 265.166809 236127.0 266.174591 257427.0 270.132904 16926.0 282.168945 68571.0 308.184937 757799.0 310.197571 6022.0 326.194122 44585.0 336.17865 27507.0 352.476013 23620.0 354.190399 18838632.0 355.916656 21000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106560 PEPMASS=376.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trichodesmine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106560 SCANS=4126 53.825939 2406.0 92.59716 2644.0 115.198334 2769.0 120.080742 174268.0 138.091644 3219.0 195.598053 2548.0 211.274002 2707.0 239.087097 5034.0 257.099854 4544.0 269.262299 2576.0 347.857361 10815.0 375.853149 11298.0 376.172516 2610619.0 376.248108 71980.0 393.860291 3530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106561 PEPMASS=383.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25) INCHIAUX=SAADZRJBOQGELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106561 SCANS=4127 53.330509 3120.0 65.887383 3035.0 75.044083 5174.0 82.413048 3656.0 104.305206 4837.0 118.065102 3356.0 130.064972 142832.0 132.749969 3974.0 136.051697 16466.0 142.064926 6262.0 143.072739 48446.0 144.080673 1450662.0 144.284729 3358.0 146.059998 45981.0 151.075043 7028.0 154.065018 58477.0 159.091476 20812.0 166.062347 229328.0 167.069534 33164.0 169.075668 13390.0 171.0914 274372.0 178.061844 40243.0 178.087067 3877.0 181.085724 1158732.0 188.070358 36660.0 193.0849 4317.0 196.096405 135158.0 204.080704 16859.0 208.096664 4226.0 210.11203 47461.0 215.081451 62186.0 218.096436 15855.0 232.075577 13467.0 234.091721 34683.0 236.109604 27578.0 246.090866 13837.0 247.098557 255594.0 248.072784 8515.0 248.106522 54074.0 254.101517 86699.0 262.08609 79686.0 263.093628 189341.0 264.101105 53298.0 265.107971 3594.0 266.084564 3767.0 266.117554 14691.0 276.101746 18167.0 277.109711 72703.0 278.117035 846476.0 279.089386 5853.0 279.124695 154824.0 280.096497 90655.0 280.130737 8187.0 293.106262 7964.0 294.111206 187149.0 295.12027 72742.0 296.127655 370246.0 308.127563 154609.0 309.135223 329135.0 309.16803 5706.0 310.143066 2557275.0 311.138428 20471.0 311.558319 3590.0 322.14328 18196.0 337.153229 7970.0 339.170044 37589.0 365.146698 3345.0 383.159271 3889698.0 385.16626 3668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106562 PEPMASS=381.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25) INCHIAUX=SAADZRJBOQGELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106562 SCANS=4128 53.030079 2237.0 54.787239 2416.0 59.880112 2525.0 60.308399 2030.0 61.479691 2298.0 70.558113 2800.0 72.008904 136086.0 78.92601 2409.0 92.05056 242845.0 92.401237 2851.0 116.050636 73117.0 127.118362 2510.0 138.032639 4796.0 153.055801 14077.0 156.06926 4315.0 167.061707 11493.0 169.077255 58499.0 177.140686 2784.0 217.077026 3407.0 252.088043 14307.0 264.102631 3300.0 265.073181 3541.0 275.054047 4426.0 275.083374 62133.0 276.088867 17825.0 278.082886 18052.0 280.097107 25367.0 282.015564 2741.0 289.098236 4422.0 290.110931 28417.0 291.080231 4137.0 291.113495 36948.0 292.088104 5872.0 293.105072 20334.0 295.122986 3140.0 305.097382 5834.0 305.131317 11192.0 307.109009 43061.0 308.128632 14109.0 320.128052 12800.0 335.140411 67580.0 337.155945 324544.0 381.14563 320228.0 397.82193 2378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106563 PEPMASS=405.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25) INCHIAUX=SAADZRJBOQGELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106563 SCANS=4129 63.034191 2243.0 67.638962 2443.0 73.843941 2882.0 73.84861 2489.0 86.067932 2559.0 96.005699 37671.0 102.053902 2959.0 118.678108 3076.0 120.456596 2471.0 151.559448 2493.0 157.997971 2410.0 209.564163 10292.0 310.142456 10822.0 332.125153 707892.0 350.133118 17018.0 373.152802 19740.0 387.227753 12609.0 405.142212 170159.0 405.232025 28713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106564 PEPMASS=427.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25) INCHIAUX=SAADZRJBOQGELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106564 SCANS=4130 59.262001 2195.0 73.973602 2217.0 80.054398 2267.0 92.050323 10393.0 104.31546 2663.0 118.690353 3624.0 133.01857 2174.0 280.80246 2919.0 332.986755 2586.0 335.140808 2896.0 337.155945 9699.0 381.144379 40737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106565 PEPMASS=414.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-{[4-(2-oxo-2-piperidylethyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-6-7-21-20(15-19)18(14-23(28)30-21)16-24-10-12-25(13-11-24)17-22(27)26-8-4-3-5-9-26/h6-7,14-15H,2-5,8-13,16-17H2,1H3 INCHIAUX=XLXGHNJJANFITF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106565 SCANS=4131 50.978531 4244.0 56.049961 201389.0 57.05788 4032.0 58.065578 216952.0 68.049942 8998.0 69.045403 9553.0 70.065514 1293888.0 72.081139 515538.0 82.052803 84916.0 82.065331 23491.0 83.060966 7816.0 84.081207 32106.0 85.076202 39256.0 86.096718 20038.0 87.738113 7674.0 92.378799 5783.0 96.068222 23570.0 97.07608 8748611.0 97.325012 4792.0 98.083839 725061.0 98.096169 30704.0 99.091728 48534.0 111.09169 53278.0 169.133011 48656.0 175.07637 37122.0 189.092316 8339.0 203.070709 66807.0 204.077942 5522.0 209.152023 8422.0 214.891083 5510.0 216.101898 78169.0 217.085953 19619.0 227.067184 8071.0 229.08699 5073.0 230.080566 6511.0 242.082748 7679.0 244.096039 181605.0 246.113022 30444.0 256.096863 43828.0 258.112305 212337.0 270.113647 26786.0 272.121063 10376.0 273.159576 30211.0 286.132233 72781.0 299.140045 22395.0 301.154144 8590137.0 302.520447 7063.0 398.206299 8716.0 412.057281 28657.0 414.238068 23867112.0 416.437195 31747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106566 PEPMASS=436.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-{[4-(2-oxo-2-piperidylethyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-6-7-21-20(15-19)18(14-23(28)30-21)16-24-10-12-25(13-11-24)17-22(27)26-8-4-3-5-9-26/h6-7,14-15H,2-5,8-13,16-17H2,1H3 INCHIAUX=XLXGHNJJANFITF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106566 SCANS=4132 50.651402 2574.0 70.151787 2969.0 118.661453 4230.0 172.495514 3047.0 232.142059 87247.0 387.394043 3614.0 433.867615 4204.0 436.220154 5584356.0 438.590759 4113.0 441.753204 3292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106567 PEPMASS=252.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-benzamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccccc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H13NO2/c18-16(17-14-7-2-1-3-8-14)13-10-12-6-4-5-9-15(12)19-11-13/h1-10H,11H2,(H,17,18) INCHIAUX=CAPXGPFLQGCKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106567 SCANS=4133 52.776009 2717.0 59.072552 3241.0 92.049744 12580.0 94.065269 15884.0 98.98455 3845.0 103.054314 20773.0 105.069473 9913.0 106.06517 70835.0 107.04921 109055.0 115.054337 95775.0 120.044601 43222.0 130.065323 31989.0 131.049347 110635.0 132.044083 27164.0 133.064865 54567.0 136.225159 3109.0 146.060028 189585.0 158.060104 661351.0 159.044128 1482124.0 176.070679 4352.0 177.054718 54627.0 198.091461 67158.0 199.085648 3666.0 200.06987 4137.0 206.096268 22582.0 209.083282 4194.0 210.091827 3692.0 216.080856 3952.0 224.107101 83868.0 233.084152 3366.0 234.091156 198113.0 252.101776 1852902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106568 PEPMASS=250.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-benzamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccccc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H13NO2/c18-16(17-14-7-2-1-3-8-14)13-10-12-6-4-5-9-15(12)19-11-13/h1-10H,11H2,(H,17,18) INCHIAUX=CAPXGPFLQGCKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106568 SCANS=4134 64.111702 2061.0 66.034523 4067.0 73.962303 2490.0 82.405457 2948.0 85.324966 2530.0 92.050323 17172.0 92.388023 3259.0 112.985786 13235.0 113.988853 10572.0 117.034447 3995.0 118.664589 2567.0 119.050163 2392.0 131.050079 1584343.0 145.029694 12416.0 175.038712 2974.0 197.073059 2790.0 250.087372 1003707.0 292.541351 2593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106569 PEPMASS=286.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-benzamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccccc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H13NO2/c18-16(17-14-7-2-1-3-8-14)13-10-12-6-4-5-9-15(12)19-11-13/h1-10H,11H2,(H,17,18) INCHIAUX=CAPXGPFLQGCKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106569 SCANS=4135 63.066071 1843.0 66.320107 2242.0 66.496162 2196.0 66.756737 2139.0 76.682404 2035.0 78.830772 2204.0 92.395943 2930.0 104.308548 2378.0 109.802368 1932.0 117.63237 2375.0 131.050079 11635.0 183.913208 9931.0 189.549316 2063.0 222.437714 2061.0 239.902649 2118.0 250.086578 17089.0 257.91394 2741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106570 PEPMASS=361.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-3-hydroxy-5,7-dimethoxychroman-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2=O INCHI=InChI=1S/C19H20O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,18-19,21H,1-4H3 INCHIAUX=LLNVRFWIUJTITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106570 SCANS=4136 59.856251 3007.0 65.457428 2670.0 68.394363 3233.0 75.136131 2809.0 91.054108 4757.0 92.392036 5812.0 104.30014 4495.0 107.049057 7484.0 108.05687 13555.0 121.064079 11963.0 123.079689 3773.0 136.05162 42100.0 137.059372 24788.0 139.074966 16299.0 147.043701 4617.0 148.052292 2907.0 151.075104 2752316.0 155.069916 98459.0 160.919846 3906.0 163.038788 5352.0 164.0466 82344.0 165.054077 14321.0 167.069748 33149.0 176.046509 21178.0 179.069855 240594.0 180.040848 17675.0 181.049118 757209.0 192.041672 25119.0 195.06485 55949.0 199.059174 23313.0 207.064743 715089.0 223.059555 85873.0 241.082581 3608.0 243.103043 3188.0 269.079834 21553.0 272.102478 4482.0 284.103241 142968.0 285.075836 21668.0 287.127045 617839.0 299.089996 19649.0 300.098358 112070.0 301.10672 41709.0 311.090515 5065.0 314.113708 58403.0 315.121765 1423938.0 327.085358 5138.0 328.093414 11585.0 343.116669 711128.0 361.127075 1531740.0 363.605255 3377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106571 PEPMASS=383.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-3-hydroxy-5,7-dimethoxychroman-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2=O INCHI=InChI=1S/C19H20O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,18-19,21H,1-4H3 INCHIAUX=LLNVRFWIUJTITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106571 SCANS=4137 60.546928 2946.0 87.006287 2811.0 108.491989 2645.0 118.676086 2581.0 129.574188 2891.0 203.030869 117077.0 210.919571 5620.0 358.385193 3639.0 365.096375 5666.0 368.084778 10089.0 383.1091 4285813.0 401.119141 15488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106572 PEPMASS=266.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GNF-Pf-4325 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2NCC(O)C2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3 INCHIAUX=YKJYKKNCCRKFSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106572 SCANS=4138 55.01841 4780.0 56.049919 78718.0 60.044868 270020.0 68.049881 44114.0 68.672989 4195.0 70.065529 106129.0 72.044647 38103.0 72.410072 4517.0 72.675636 3811.0 78.046829 5975.0 80.049789 23301.0 84.04451 37469.0 91.054207 37441.0 93.070312 4185.0 98.060097 400945.0 102.054939 38096.0 104.261429 4411.0 107.049744 4673.0 109.064423 5237.0 117.016121 4034.0 118.065369 9280.0 119.048782 8031.0 119.085922 4274.0 121.064796 6677448.0 123.933098 3735.0 129.069778 6084.0 131.071976 4078.0 132.056549 6773.0 133.065262 4650.0 135.080353 31238.0 144.056595 86601.0 145.064819 352451.0 146.072723 4972.0 147.068314 30235.0 147.080353 366214.0 149.083572 21414.0 149.096161 57673.0 150.09137 280616.0 150.101807 4632.0 151.075516 22524.0 156.080841 6941.0 157.08847 30033.0 159.08049 620759.0 160.075897 20566.0 161.096069 165121.0 162.091537 53594.0 163.07515 34274.0 163.09935 16918.0 164.107071 4510.0 171.080429 126940.0 173.083771 92991.0 176.106949 32189.0 177.090958 87757.0 178.122162 7591.0 179.531433 5109.0 184.54631 4314.0 186.09111 19218.0 188.106964 1319125.0 189.090866 138466.0 191.094711 6850.0 206.117569 4333818.0 214.202988 4788.0 224.127991 205819.0 248.128159 15588.0 251.115738 8957.0 266.138489 16519016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106573 PEPMASS=288.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GNF-Pf-4325 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2NCC(O)C2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3 INCHIAUX=YKJYKKNCCRKFSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106573 SCANS=4139 50.99155 2152.0 69.858879 2067.0 70.978867 1828.0 75.854233 2071.0 87.303131 2147.0 92.355087 2119.0 108.845596 2561.0 149.586517 2213.0 170.956192 2503.0 264.944183 2697.0 288.120605 335838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106574 PEPMASS=266.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL358188 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CC2NCC(O)C2OC(C)=O)c1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=JPQPWCGQXFYELU-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106574 SCANS=4140 52.724312 2802.0 56.049931 29002.0 60.044868 102523.0 60.048309 4417.0 66.738907 2954.0 68.049828 23353.0 70.065567 37598.0 72.044823 18225.0 73.954277 3496.0 79.719109 3028.0 80.04985 7075.0 84.044701 13742.0 86.45208 2879.0 91.054268 6877.0 98.060173 156807.0 102.054893 7265.0 121.064857 2507254.0 129.069962 3200.0 135.079987 6139.0 144.057114 36476.0 145.064743 123283.0 145.286285 3180.0 147.068451 10395.0 147.080322 145418.0 149.084076 6187.0 149.09523 22019.0 150.091202 90339.0 151.075211 7616.0 156.081573 3740.0 157.08873 7103.0 157.973862 3179.0 159.080383 232331.0 160.075516 4593.0 161.096237 60094.0 162.091431 18484.0 163.075256 15128.0 171.080078 54996.0 173.083771 32403.0 176.107834 12159.0 177.091354 36544.0 178.12262 3501.0 188.106934 466586.0 188.214432 3586.0 189.091019 52230.0 206.117554 1641602.0 224.127884 85479.0 248.128235 4173.0 251.116745 3796.0 265.014618 3927.0 266.138519 6177463.0 267.266785 6939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106575 PEPMASS=288.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL358188 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CC2NCC(O)C2OC(C)=O)c1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=JPQPWCGQXFYELU-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106575 SCANS=4141 67.910133 2161.0 72.10923 1841.0 81.388947 1869.0 104.288383 2952.0 127.30011 1906.0 128.920471 2649.0 155.33403 2130.0 157.980591 2347.0 179.063568 2325.0 193.575226 2303.0 271.477325 2849.0 288.120392 294229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106576 PEPMASS=271.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-fluorophenyl)-3-hydroxy-7-methylchromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(=O)c(O)c(-c3ccc(F)cc3)oc2c1 INCHI=InChI=1S/C16H11FO3/c1-9-2-7-12-13(8-9)20-16(15(19)14(12)18)10-3-5-11(17)6-4-10/h2-8,19H,1H3 INCHIAUX=BKDAOYAYNINOED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106576 SCANS=4142 53.599468 2397.0 60.542919 2405.0 60.65432 2836.0 68.384979 2924.0 71.425903 2519.0 82.406548 2953.0 101.962311 2700.0 110.329971 3192.0 115.715981 2814.0 119.048973 49179.0 123.023788 75908.0 135.043243 25763.0 145.814865 3192.0 147.042953 19540.0 151.438904 2641.0 167.084274 4589.0 184.068283 3110.0 197.076004 12672.0 213.758484 4907.0 215.086014 6177.0 223.075821 3346.0 253.065292 5188.0 256.051117 5753.0 270.06485 5896.0 271.075806 6318490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106577 PEPMASS=310.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methoxy-3-methylphenyl)-N-(2-oxochromen-6-yl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cccc1C(=O)Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C18H15NO4/c1-11-4-3-5-14(17(11)22-2)18(21)19-13-7-8-15-12(10-13)6-9-16(20)23-15/h3-10H,1-2H3,(H,19,21) INCHIAUX=IWJVSDJWYNJZEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106577 SCANS=4143 65.039108 5550.0 67.054543 5946.0 73.954063 3493.0 82.399246 3097.0 82.925659 2937.0 91.054352 108590.0 92.377617 5071.0 93.033813 3162.0 93.069946 45080.0 100.464592 4051.0 100.772461 3180.0 106.041656 14347.0 108.058151 3288.0 109.064774 4499.0 119.049339 27510.0 121.064636 30606.0 123.079948 5203.0 134.036407 57462.0 135.044098 7949.0 149.059784 8258105.0 150.063324 6246.0 152.04689 22258.0 160.03923 3419.0 161.04744 5077.0 162.054977 235274.0 163.039261 20448.0 179.962753 3641.0 181.085983 339798.0 188.033997 25701.0 211.257187 4863.0 250.084885 30500.0 251.07019 12183.0 252.064026 24522.0 266.080811 51604.0 267.088806 46850.0 278.079834 14189.0 280.060394 14061.0 286.92514 16555.0 292.097107 16796.0 294.076477 20465.0 295.08371 465007.0 310.107117 5188097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106578 PEPMASS=308.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methoxy-3-methylphenyl)-N-(2-oxochromen-6-yl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cccc1C(=O)Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C18H15NO4/c1-11-4-3-5-14(17(11)22-2)18(21)19-13-7-8-15-12(10-13)6-9-16(20)23-15/h3-10H,1-2H3,(H,19,21) INCHIAUX=IWJVSDJWYNJZEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106578 SCANS=4144 66.74913 3435.0 89.359947 2663.0 91.055496 2556.0 93.049652 3426.0 106.042252 23246.0 117.034653 6352.0 119.050194 15175.0 132.045273 3444.0 138.032059 24738.0 142.029846 16248.0 155.007111 2866.0 158.024765 262304.0 160.040482 339375.0 183.913467 3216.0 186.019791 334895.0 209.816086 4620.0 209.834427 3757.0 220.523605 2738.0 239.90303 3247.0 243.989288 3726.0 248.072662 18841.0 264.066986 14753.0 267.988525 3939.0 271.597321 3307.0 276.069214 9051.0 280.09787 13174.0 292.061401 39767.0 308.093018 2822838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106579 PEPMASS=332.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methoxy-3-methylphenyl)-N-(2-oxochromen-6-yl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cccc1C(=O)Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C18H15NO4/c1-11-4-3-5-14(17(11)22-2)18(21)19-13-7-8-15-12(10-13)6-9-16(20)23-15/h3-10H,1-2H3,(H,19,21) INCHIAUX=IWJVSDJWYNJZEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106579 SCANS=4145 65.726791 2327.0 74.636337 2271.0 92.803032 2231.0 99.602966 2344.0 104.276161 2843.0 215.373611 2312.0 332.08905 238040.0 350.100586 3722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106580 PEPMASS=344.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methoxy-3-methylphenyl)-N-(2-oxochromen-6-yl)carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cccc1C(=O)Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C18H15NO4/c1-11-4-3-5-14(17(11)22-2)18(21)19-13-7-8-15-12(10-13)6-9-16(20)23-15/h3-10H,1-2H3,(H,19,21) INCHIAUX=IWJVSDJWYNJZEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106580 SCANS=4146 70.441071 2222.0 82.407791 2639.0 82.451157 2285.0 92.389671 2652.0 100.89299 2300.0 104.294273 2423.0 118.666924 2772.0 119.428459 2096.0 144.427628 2172.0 185.413696 2737.0 207.931747 2677.0 209.027908 9377.0 294.077484 13465.0 308.092194 32146.0 314.406586 2325.0 321.701385 2501.0 343.984772 14781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106581 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106581 SCANS=4147 57.217072 268544.0 59.202278 262151.0 62.508659 247263.0 64.362473 255828.0 67.029762 437941.0 69.414864 233822.0 94.040512 9137934.0 98.056671 242646.0 112.885338 260825.0 121.051147 242787088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106582 PEPMASS=119.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106582 SCANS=4148 65.014008 632567.0 67.029739 156266.0 68.025009 96490.0 79.244583 71650.0 92.025291 1781481.0 101.335808 63755.0 102.325188 68656.0 112.35125 64920.0 119.036324 71677864.0 119.370209 68418.0 119.378868 75103.0 136.203445 66356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106583 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106583 SCANS=4149 52.018681 4966.0 66.021873 4065.0 67.029343 36601.0 82.959488 2855.0 86.46611 3030.0 87.604553 2750.0 94.040047 407678.0 100.504349 4343.0 108.016937 4148.0 112.050331 2961.0 116.417183 3152.0 120.043808 4149.0 120.202957 3171.0 120.705856 3505.0 121.05088 10592911.0 121.397339 4630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106584 PEPMASS=119.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106584 SCANS=4150 58.789261 2564.0 63.714668 2658.0 65.014107 79819.0 66.743874 3236.0 67.029823 26870.0 68.024902 15151.0 73.955048 3110.0 90.009506 11143.0 92.025307 223875.0 101.92411 6063.0 104.285088 4550.0 109.487129 2974.0 118.696213 3596.0 118.926102 68746.0 119.036293 7697266.0 119.37796 3770.0 131.762634 3333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106585 PEPMASS=143.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106585 SCANS=4151 56.943008 24091.0 57.94315 10108.0 63.396412 3777.0 72.937737 46940.0 73.938309 26093.0 73.954903 3074.0 90.948257 20540.0 91.94873 13485.0 100.860184 3484.0 113.964348 12648.0 114.966377 36954.0 118.967697 13515.0 120.02404 19692.0 131.974182 5121.0 132.97612 21738.0 136.205704 3680.0 141.983658 5612.0 143.032867 17305.0 149.978745 4812.0 163.581879 3673.0 163.841751 3548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106586 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=aconitine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-HLBYDYOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106586 SCANS=4152 51.0233 6172.0 53.039051 33215.0 56.049839 9350.0 58.062359 10245.0 58.065559 260888.0 59.04961 7230.0 66.736229 5110.0 71.049362 24153.0 72.080849 10000.0 75.044296 101331.0 77.249924 5370.0 79.054367 6362.0 81.033127 8934.0 81.07003 4975.0 84.081009 9991.0 85.028488 22542.0 87.044289 5957.0 88.075653 12103.0 91.054222 13103.0 94.39521 4684.0 95.049118 21940.0 96.080833 5958.0 97.064598 10281.0 102.091316 11847.0 105.03344 1676353.0 105.06955 12314.0 108.08065 38926.0 109.064598 51685.0 110.09613 74356.0 111.080269 101204.0 112.075218 20339.0 113.083473 19342.0 114.091293 8767.0 117.069633 33238.0 121.064537 25620.0 122.096153 33659.0 129.069229 36915.0 131.085266 40535.0 135.043961 11309.0 135.080322 9912.0 137.059448 31899.0 140.106598 38767.0 141.070679 17020.0 141.090668 38946.0 142.122604 66068.0 143.085342 9766.0 147.044022 24504.0 147.08075 12274.0 149.060135 5695.0 152.106735 66529.0 154.123367 7209.0 155.084869 12342.0 157.065079 20395.0 158.09613 7992.0 159.080383 12291.0 160.11174 11890.0 161.059143 5470.0 161.095764 21471.0 162.091019 12327.0 164.108017 6671.0 165.054428 25577.0 165.069046 9107.0 165.091156 10796.0 167.085266 20224.0 171.080612 20610.0 172.111847 20396.0 173.096436 6862.0 174.09111 93798.0 177.055222 7548.0 178.122665 9997.0 179.085205 19320.0 181.100586 10186.0 183.080032 8763.0 184.112625 12058.0 185.059616 6520.0 185.096283 23290.0 185.117966 6299.0 186.127457 28447.0 187.073746 8585.0 188.070129 30885.0 190.086365 9825.0 190.121887 21445.0 191.085678 23334.0 193.100723 30217.0 195.080124 22531.0 195.116058 7238.0 197.095657 12552.0 199.07547 11749.0 202.085861 22588.0 202.122635 25288.0 203.089813 24154.0 204.101105 6799.0 204.138763 10300.0 205.101196 63864.0 207.07988 20744.0 207.116348 21389.0 209.095551 27344.0 211.075058 7289.0 213.092209 5647.0 215.086868 8420.0 216.138535 22716.0 217.100693 24343.0 218.072372 8766.0 218.153839 112355.0 219.080124 20092.0 219.116394 8263.0 220.091339 6000.0 221.09581 31853.0 223.074432 9277.0 223.111038 31621.0 225.090622 12934.0 227.106018 6605.0 231.102692 7285.0 233.096832 77619.0 235.073837 8422.0 235.11232 53740.0 236.165527 9025.0 237.091232 30540.0 237.125214 11435.0 239.107239 18115.0 245.095535 25584.0 247.110504 19334.0 249.090942 19680.0 249.126022 8163.0 251.106995 57888.0 253.085968 6429.0 253.122269 9323.0 255.103577 5933.0 259.094727 63203.0 261.091309 70038.0 261.121216 8525.0 261.172455 9609.0 263.106171 43587.0 265.090973 8077.0 265.122253 54442.0 267.100128 9725.0 267.136597 9820.0 269.117767 9232.0 275.10611 10472.0 277.122772 9580.0 278.302307 5300.0 279.101166 33736.0 279.135406 6884.0 280.167511 6121.0 282.150665 7432.0 283.132141 8503.0 290.152771 26130.0 293.113434 54360.0 293.148376 5377.0 295.131317 25904.0 296.164612 9001.0 306.147278 19941.0 308.165039 10986.0 318.147064 29658.0 322.18103 26721.0 323.128937 9453.0 324.155701 13180.0 325.142609 33540.0 326.209991 12162.0 336.158203 27905.0 340.190277 101019.0 344.222656 49682.0 350.174255 112121.0 354.205627 132943.0 357.172119 10264.0 368.184753 1165916.0 372.216736 188911.0 376.247437 107406.0 382.20166 30367.0 383.128418 7805.0 386.23233 29449.0 400.211029 36428.0 404.242096 325207.0 414.227386 29191.0 418.222565 37001.0 430.201141 11456.0 432.235352 22090.0 440.185974 9530.0 444.218597 11076.0 446.196777 7685.0 447.178345 7752.0 458.193237 9288.0 462.224304 64476.0 472.212128 36252.0 476.242584 212404.0 478.224152 31560.0 490.221741 70175.0 492.239838 7893.0 494.253113 341522.0 504.237335 142230.0 508.268921 44057.0 510.247223 45113.0 522.248596 251785.0 526.279297 819900.0 536.263367 345015.0 536.3349 6915.0 554.273865 620587.0 568.285339 47707.0 586.299866 2013018.0 596.279785 62637.0 614.295776 31784.0 646.321167 23006258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106587 PEPMASS=308.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Allyladenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O INCHI=InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) INCHIAUX=WTYYPLSFICPDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106587 SCANS=4153 55.01836 21207.0 57.033951 74245.0 58.06562 3496.0 59.04953 3711.0 61.028938 8440.0 68.905052 3177.0 69.033974 25426.0 71.013153 8526.0 73.028687 49352.0 85.028717 61492.0 85.115646 3463.0 87.044418 8348.0 97.028511 27428.0 103.039299 11287.0 104.940987 3197.0 115.039337 42011.0 133.049332 38906.0 135.054306 22613.0 135.066772 5923.0 136.062103 14988.0 148.06192 16866.0 149.069717 6076.0 149.081955 21325.0 159.066116 33679.0 176.093018 14522264.0 218.104446 15518.0 308.134918 6753982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106588 PEPMASS=352.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Allyladenosine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O INCHI=InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) INCHIAUX=WTYYPLSFICPDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106588 SCANS=4154 73.954247 3533.0 85.61412 2498.0 92.890472 3003.0 104.28569 3377.0 133.039536 14614.0 174.078629 1695363.0 177.112595 2680.0 177.130569 2675.0 188.008606 2473.0 211.185257 4010.0 248.314407 2646.0 284.910767 3634.0 306.120911 195611.0 352.125885 35713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106589 PEPMASS=330.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Allyladenosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O INCHI=InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) INCHIAUX=WTYYPLSFICPDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106589 SCANS=4155 50.9044 2359.0 51.023079 2250.0 57.210251 2530.0 98.983597 3858.0 99.541153 2970.0 103.583549 2722.0 109.384201 2695.0 118.645279 3132.0 155.031311 4644.0 167.087357 2684.0 198.075119 27227.0 219.915527 2856.0 293.636047 2780.0 330.11676 3203167.0 347.855133 3763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106590 PEPMASS=306.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Allyladenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O INCHI=InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) INCHIAUX=WTYYPLSFICPDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106590 SCANS=4156 82.393028 3134.0 85.231857 2764.0 90.692993 2462.0 92.024948 5227.0 104.245903 2657.0 104.278717 2973.0 106.028603 12230.0 108.555161 2860.0 110.123032 2913.0 118.645767 3832.0 133.039429 127568.0 134.047577 5259.0 136.200226 3365.0 146.960861 4223.0 147.06752 32047.0 154.63353 2707.0 173.478485 3392.0 174.078644 3358730.0 174.956558 11294.0 175.959534 23926.0 239.325195 2888.0 306.120819 1114493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106591 PEPMASS=389.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(4-hydroimidazo[1,2-a]pyridin-2-ylmethylthio)-9-(4-methylphenyl)hydropurin-6 -one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cn4ccccc4n3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16N6OS/c1-13-5-7-15(8-6-13)26-18-17(19(27)22-12-21-18)24-20(26)28-11-14-10-25-9-3-2-4-16(25)23-14/h2-10,12H,11H2,1H3,(H,21,22,27) INCHIAUX=PFQUFHPKSRIFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106591 SCANS=4157 52.474419 18132.0 52.477039 18879.0 54.266369 9350.0 60.07856 10107.0 78.034203 38291.0 92.37896 12111.0 96.044319 66233.0 104.286301 11723.0 105.044617 717180.0 118.653992 11203.0 119.060242 64153.0 120.131729 10952.0 125.353943 8690.0 130.673828 12990.0 131.060272 30836600.0 131.448959 13679.0 132.067947 807959.0 133.075714 48050.0 136.210968 18175.0 149.070801 149936.0 150.10672 10351.0 156.037399 9286.0 163.032196 3848553.0 172.069946 11312.0 172.0867 304602.0 191.117432 22827.0 212.111923 14196.0 227.092331 1283600.0 271.063232 15351.0 323.877747 10301.0 346.111786 12556.0 355.129913 69605.0 356.137146 227002.0 387.140533 19466.0 388.108124 50153.0 389.117065 45353236.0 391.104553 18451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106592 PEPMASS=387.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(4-hydroimidazo[1,2-a]pyridin-2-ylmethylthio)-9-(4-methylphenyl)hydropurin-6 -one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cn4ccccc4n3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16N6OS/c1-13-5-7-15(8-6-13)26-18-17(19(27)22-12-21-18)24-20(26)28-11-14-10-25-9-3-2-4-16(25)23-14/h2-10,12H,11H2,1H3,(H,21,22,27) INCHIAUX=PFQUFHPKSRIFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106592 SCANS=4158 53.66106 2353.0 57.975239 37184.0 60.53883 2735.0 65.998154 3841.0 70.886711 2626.0 75.045998 2098.0 82.401077 4510.0 92.025093 4094.0 103.395752 2508.0 134.81958 2850.0 148.543915 2435.0 155.061722 60178.0 197.059647 33273.0 198.067566 9990.0 209.750031 2564.0 212.833389 3553.0 225.078293 206758.0 229.150711 3189.0 255.035065 90564.0 256.042816 1703449.0 287.452728 2665.0 310.3703 2598.0 312.914276 2888.0 344.097687 5055.0 385.292999 3179.0 387.103943 415769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106593 PEPMASS=411.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(4-hydroimidazo[1,2-a]pyridin-2-ylmethylthio)-9-(4-methylphenyl)hydropurin-6 -one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cn4ccccc4n3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16N6OS/c1-13-5-7-15(8-6-13)26-18-17(19(27)22-12-21-18)24-20(26)28-11-14-10-25-9-3-2-4-16(25)23-14/h2-10,12H,11H2,1H3,(H,21,22,27) INCHIAUX=PFQUFHPKSRIFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106593 SCANS=4159 51.1712 3056.0 59.2356 3113.0 61.441219 3057.0 90.053551 2892.0 93.959007 2853.0 131.060089 76224.0 185.014755 6828.0 249.072556 2989.0 279.03067 343084.0 280.038452 405234.0 352.114868 7192.0 375.73407 3067.0 397.043182 4226.0 408.950348 3827.0 410.094238 4886.0 411.099182 5594951.0 413.260986 5403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106594 PEPMASS=370.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}-1,3-dimethyl-3-hydrobenzimidazo l-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc3c(c2)n(C)c(=O)n3C)cc1OC INCHI=InChI=1S/C20H23N3O4/c1-22-15-7-6-14(12-16(15)23(2)20(22)25)21-10-9-17(24)13-5-8-18(26-3)19(11-13)27-4/h5-8,11-12,21H,9-10H2,1-4H3 INCHIAUX=GFOXPCVYLUSMJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106594 SCANS=4160 50.131088 3201.0 54.130989 2913.0 64.392868 3502.0 82.389313 4324.0 84.843224 3453.0 92.366043 3897.0 104.2715 5148.0 139.075104 8243.0 148.062988 38931.0 162.078674 187743.0 163.086655 125075.0 175.072952 24673.0 176.081772 5221.0 181.085663 166452.0 189.089081 38622.0 189.422119 19776.0 190.097351 15033142.0 190.77597 19423.0 191.100708 28521.0 327.210052 5615.0 370.174011 675325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106595 PEPMASS=392.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}-1,3-dimethyl-3-hydrobenzimidazo l-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc3c(c2)n(C)c(=O)n3C)cc1OC INCHI=InChI=1S/C20H23N3O4/c1-22-15-7-6-14(12-16(15)23(2)20(22)25)21-10-9-17(24)13-5-8-18(26-3)19(11-13)27-4/h5-8,11-12,21H,9-10H2,1-4H3 INCHIAUX=GFOXPCVYLUSMJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106595 SCANS=4161 57.532249 2859.0 59.896191 2414.0 62.22057 2601.0 81.291023 2986.0 92.367142 3619.0 118.639648 3493.0 127.432114 2667.0 149.21022 3053.0 184.139465 3179.0 195.303146 3212.0 203.067719 6484.0 212.079208 63392.0 308.343414 2968.0 377.13382 3587.0 392.157562 5104287.0 414.622162 3121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106596 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106596 SCANS=4162 52.818691 1991.0 53.82856 2290.0 63.917358 2026.0 66.746468 2073.0 73.955757 3678.0 92.383507 3052.0 118.656952 3577.0 128.075546 2140.0 133.029831 4461.0 136.209915 2728.0 148.957306 8795.0 151.003021 2663.0 169.479111 2136.0 216.921371 3415.0 216.967102 3171.0 217.052094 2749.0 223.210953 2337.0 266.907684 2495.0 272.626953 2384.0 285.040619 347867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106597 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106597 SCANS=4163 65.002869 56347.0 73.951157 16525.0 83.013588 60075.0 104.282387 18034.0 105.035011 15080.0 107.013893 203275.0 121.029808 16750.0 133.029373 1177928.0 148.957367 11983.0 149.0242 391996.0 151.003601 1335532.0 157.029388 11954.0 166.507431 13588.0 169.065582 47362.0 171.044998 64454.0 173.061951 13569.0 175.039948 771724.0 177.020279 22186.0 185.060165 29020.0 189.056564 22506.0 197.061569 115758.0 198.032028 71896.0 199.019211 25191.0 199.039948 659600.0 201.019638 215917.0 208.875931 29893.0 211.040283 23778.0 213.055573 143798.0 215.034515 91474.0 217.050522 501897.0 223.039978 90866.0 226.028732 20696.0 229.051208 59608.0 239.035019 56848.0 240.041275 18939.0 241.050385 488554.0 242.020706 26971.0 243.029907 287290.0 257.045135 207184.0 267.029572 106315.0 283.781342 40423.0 284.031067 45300.0 285.040619 61070632.0 286.307892 40573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106598 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106598 SCANS=4164 62.650558 3254.0 67.018219 6520.0 89.554268 3356.0 135.044327 36280.0 137.022903 8387.0 138.256485 4035.0 153.017914 147522.0 161.02356 8225.0 171.028519 8796.0 179.034973 6365.0 241.047821 13520.0 259.056854 4367.0 263.055084 7719.0 263.902618 8535.0 269.04303 19024.0 270.050079 15328.0 285.8013 25941.0 286.046967 15263.0 287.054565 20919738.0 288.315765 22169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106599 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106599 SCANS=4165 56.705811 2110.0 77.693047 2160.0 79.313187 2503.0 82.394913 2023.0 92.394089 3373.0 148.957108 4224.0 151.002762 3042.0 169.893402 2143.0 175.03923 2369.0 176.013062 2479.0 199.039734 2419.0 229.05069 2826.0 243.091156 2253.0 257.045715 12073.0 258.480652 2288.0 285.040405 564205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106600 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106600 SCANS=4166 51.009129 3657.0 51.558239 3758.0 61.30735 3365.0 67.01815 3951.0 68.997704 4500.0 71.756927 16882.0 73.938026 4633.0 93.944763 3345.0 135.043839 40267.0 137.022797 4840.0 153.018112 128731.0 161.023056 8112.0 171.02951 6675.0 212.0439 6092.0 241.048111 6409.0 245.92981 8032.0 259.060333 4224.0 263.904785 7369.0 263.941315 18505.0 269.044464 7695.0 270.050812 14341.0 285.805878 21342.0 286.048401 6268.0 287.054779 20960150.0 288.311859 22401.0 288.35202 7530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106601 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106601 SCANS=4167 51.74033 2633.0 69.931519 3104.0 70.232437 2902.0 74.958794 3306.0 89.632347 3209.0 94.626701 2531.0 137.021866 3107.0 153.017563 23621.0 228.062576 17250.0 255.376923 5003.0 263.903961 3941.0 270.051697 4916.0 285.795929 6257.0 287.054657 10157783.0 288.321625 7057.0 433.506439 3357.0 471.29068 3846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106602 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106602 SCANS=4168 50.65704 3066.0 65.314339 2744.0 73.957603 4332.0 112.504807 3238.0 133.029648 15005.0 135.755875 3050.0 149.024857 3061.0 151.003494 14222.0 174.955978 5104.0 175.039459 6443.0 199.04007 5596.0 217.05159 7039.0 241.049667 3818.0 285.040833 2265017.0 434.872375 3170.0 502.856445 4334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106603 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106603 SCANS=4169 69.115997 2872.0 77.549637 3288.0 92.380623 4793.0 104.287682 3480.0 132.365341 2832.0 133.029495 10556.0 135.02771 2943.0 151.003952 5485.0 174.955383 3297.0 175.039856 4762.0 175.063278 3320.0 199.040115 3471.0 204.425888 2829.0 285.040558 1528980.0 405.60965 3065.0 434.868958 6603.0 581.920227 3325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106604 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106604 SCANS=4170 50.218418 2336.0 53.877331 2373.0 54.45248 2216.0 59.59605 2691.0 69.479042 2972.0 70.124069 2703.0 118.680428 5026.0 151.002609 2880.0 167.162262 2614.0 174.9561 4494.0 213.052505 2682.0 278.816071 2697.0 285.040466 693246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106605 PEPMASS=371.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methyl-N-phenyl[3-(3,4,5-trimethoxyphenyl)(4,5-dihydroisoxazol-5-yl)]carboxa mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2=NOC(C(=O)N(C)c3ccccc3)C2)cc(OC)c1OC INCHI=InChI=1S/C20H22N2O5/c1-22(14-8-6-5-7-9-14)20(23)18-12-15(21-27-18)13-10-16(24-2)19(26-4)17(11-13)25-3/h5-11,18H,12H2,1-4H3 INCHIAUX=XQCJHHRUEVFJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106605 SCANS=4171 52.442101 3194.0 53.03912 5266.0 61.907921 2860.0 66.231537 2854.0 72.792831 3577.0 73.966591 3631.0 75.044456 4721.0 79.054604 26422.0 81.033707 12975.0 81.070213 7712.0 82.411919 3718.0 89.31353 3482.0 91.054291 6705.0 93.033813 4084.0 96.056908 4207.0 103.998482 3188.0 106.065033 24772.0 107.072906 7919.0 108.080841 32559.0 109.064857 7978.0 111.055031 5257.0 111.080421 5082.0 118.065033 36175.0 122.03611 13924.0 124.051849 31826.0 128.047729 4241.0 130.065384 3263.0 132.080963 64385.0 134.059998 13177.0 136.076553 4415.0 137.023163 5633.0 139.075302 37724.0 144.080948 12849.0 146.060089 924580.0 147.066772 3364.0 148.051682 7789.0 151.038269 6466.0 152.046799 58024.0 153.05481 12150.0 156.04187 13782.0 159.067505 7240.0 160.075775 255231.0 164.070648 104297.0 166.06221 4043.0 168.077957 15740.0 170.059418 15484.0 173.070679 6161.0 176.070129 5551.0 181.085617 61371.0 182.072418 4088.0 184.036392 23932.0 184.096405 3722.0 185.070465 5351.0 187.086456 51889.0 188.070282 15400.0 189.078018 6613.0 190.051285 3989.0 191.057587 5799.0 192.06546 236438.0 194.079773 3829.0 203.057007 39730.0 204.065125 28648.0 205.072418 4854.0 206.081268 21777.0 207.053986 4102.0 207.089233 104645.0 208.096771 118065.0 214.047394 3919.0 215.0811 13604.0 217.07309 13870.0 218.081161 182164.0 219.089005 8047.0 220.096695 13397.0 221.107239 6128.0 222.075119 6892.0 231.052246 19265.0 232.060104 40298.0 233.08374 13462.0 236.091858 13419.0 236.131714 3890.0 237.096146 7663.0 238.109344 3651.0 246.076599 11941.0 248.092499 7623.0 249.102905 16288.0 250.108612 3401.0 251.117432 5824.0 262.085693 29658.0 263.117645 87244.0 264.086884 21423.0 264.124969 16544.0 265.096802 4201.0 266.106384 6464.0 267.112854 5574.0 277.096771 37831.0 279.112885 90207.0 280.122711 6041.0 281.096802 6884.0 291.112549 63728.0 292.120209 13090.0 293.095459 5070.0 293.129211 70491.0 294.136688 38555.0 295.107605 89412.0 305.091736 7201.0 306.098633 3927.0 307.107452 114578.0 309.123444 111304.0 310.132599 12950.0 311.139404 16302.0 319.106964 45624.0 320.11554 14610.0 321.122711 34803.0 322.13205 37221.0 323.102814 181720.0 325.154602 120366.0 337.118134 108288.0 338.126251 64987.0 340.149841 4141.0 351.435608 6927.0 353.149445 7229680.0 354.874847 6572.0 371.159943 161809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106606 PEPMASS=393.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methyl-N-phenyl[3-(3,4,5-trimethoxyphenyl)(4,5-dihydroisoxazol-5-yl)]carboxa mide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2=NOC(C(=O)N(C)c3ccccc3)C2)cc(OC)c1OC INCHI=InChI=1S/C20H22N2O5/c1-22(14-8-6-5-7-9-14)20(23)18-12-15(21-27-18)13-10-16(24-2)19(26-4)17(11-13)25-3/h5-11,18H,12H2,1-4H3 INCHIAUX=XQCJHHRUEVFJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106606 SCANS=4172 104.306778 3661.0 108.386818 3106.0 150.159378 2894.0 184.073547 49994.0 186.052582 33281.0 216.062561 2969.0 219.656799 2798.0 260.70813 3415.0 375.131989 3469.0 377.108276 4274.0 378.115784 5341.0 385.165131 3389.0 393.141907 5152087.0 399.582855 3036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106607 PEPMASS=381.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,2-diphenylcyclopropyl)-N-(2-indol-3-ylethyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C26H24N2O/c29-25(27-16-15-19-18-28-24-14-8-7-13-22(19)24)23-17-26(23,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,23,28H,15-17H2,(H,27,29) INCHIAUX=TVVKUZNLZOBCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106607 SCANS=4173 53.90414 3336.0 65.793343 3444.0 68.34243 4340.0 89.679314 3707.0 91.054176 75256.0 92.367531 3220.0 103.054413 3554.0 105.033401 602533.0 110.753181 3969.0 115.054138 999524.0 117.06987 49803.0 118.064873 4982.0 130.06546 6408.0 132.080765 33894.0 143.049026 846918.0 143.633591 4970.0 144.080658 4706527.0 144.529236 5113.0 145.064316 3964.0 156.078903 4470.0 159.091415 15746.0 160.075531 49898.0 161.107117 629985.0 165.069183 24644.0 167.085281 177306.0 170.06076 5520.0 172.075546 8907.0 178.077454 213924.0 179.085693 8842.0 184.075699 16656.0 187.085754 14031.0 191.085052 16854.0 193.100937 901871.0 199.122665 15354.0 200.094345 4157.0 201.099777 5868.0 202.077026 45296.0 203.085236 726023.0 207.080139 25235.0 220.088394 6570.0 220.247452 5499.0 221.095764 4913881.0 231.091324 8167.0 232.156006 4625.0 234.456787 3836.0 238.122253 165057.0 264.13736 21405.0 273.115204 7719.0 276.586823 3802.0 330.128052 7763.0 331.135284 5908.0 336.176178 13502.0 346.160217 6726.0 352.169586 17206.0 353.202118 17128.0 363.183777 7879.0 364.168579 683881.0 381.195312 5155244.0 383.126373 5296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106608 PEPMASS=403.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,2-diphenylcyclopropyl)-N-(2-indol-3-ylethyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C26H24N2O/c29-25(27-16-15-19-18-28-24-14-8-7-13-22(19)24)23-17-26(23,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,23,28H,15-17H2,(H,27,29) INCHIAUX=TVVKUZNLZOBCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106608 SCANS=4174 73.946587 3391.0 80.270409 2932.0 92.367683 4280.0 101.473717 3251.0 159.721848 3169.0 181.012115 4399.0 195.064957 13935.0 283.059937 5724.0 283.262878 4398.0 284.265808 21769.0 401.092102 6601.0 402.169373 4450.0 403.177338 9782696.0 405.277557 9197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106609 PEPMASS=379.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,2-diphenylcyclopropyl)-N-(2-indol-3-ylethyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C26H24N2O/c29-25(27-16-15-19-18-28-24-14-8-7-13-22(19)24)23-17-26(23,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,23,28H,15-17H2,(H,27,29) INCHIAUX=TVVKUZNLZOBCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106609 SCANS=4175 92.050339 3463.0 92.378197 4065.0 98.702438 3448.0 114.389709 3687.0 116.050591 5809.0 117.782341 3067.0 130.065582 24447.0 142.066238 71489.0 143.049774 13071.0 146.961487 14359.0 154.969482 3679.0 157.077957 3738.0 159.092804 145636.0 161.048248 3390.0 167.086899 6078.0 170.061172 73865.0 174.956238 232016.0 181.077713 15080.0 185.072403 14613.0 191.086502 55567.0 193.102402 341409.0 197.072449 15054.0 199.087952 6046.0 219.081299 32643.0 236.108185 699071.0 242.943329 118177.0 242.987411 13312.0 292.982727 38813.0 310.931702 18952.0 330.978821 46385.0 358.975281 31302.0 377.257599 5734.0 378.982391 146094.0 379.181946 7919121.0 381.12204 6662.0 435.553833 3705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106610 PEPMASS=425.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,2-diphenylcyclopropyl)-N-(2-indol-3-ylethyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C26H24N2O/c29-25(27-16-15-19-18-28-24-14-8-7-13-22(19)24)23-17-26(23,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,23,28H,15-17H2,(H,27,29) INCHIAUX=TVVKUZNLZOBCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106610 SCANS=4176 66.740158 3156.0 68.995377 5605.0 73.94796 3459.0 82.393951 3550.0 92.3741 3318.0 112.985199 4734.0 136.20459 2349.0 142.06604 11943.0 159.092621 15663.0 168.989197 6512.0 170.06134 4824.0 176.035751 4722.0 191.086823 3378.0 192.989685 13061.0 193.102753 50943.0 201.191467 3206.0 204.990433 6309.0 208.985733 3174.0 236.108368 102923.0 242.986633 5821.0 254.98761 3076.0 258.983673 2888.0 263.936005 2388.0 286.257385 2393.0 292.981903 3057.0 354.980621 4853.0 356.976837 2807.0 358.978821 2752.0 364.981537 2787.0 379.181915 1577685.0 380.976044 10605.0 384.972961 3674.0 404.976776 59406.0 424.981812 92745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106611 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106611 SCANS=4177 56.745911 2750.0 86.801758 3083.0 105.033699 41036.0 107.012917 34069.0 108.590073 2626.0 118.655319 2899.0 125.023193 3443.0 129.03363 7147.0 135.007431 14072.0 153.018158 89355.0 153.070526 4860.0 180.132553 3188.0 181.064651 46600.0 199.075424 6930.0 209.059174 19775.0 213.923462 3259.0 227.069626 36558.0 237.054855 52979.0 255.065033 8093914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106612 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106612 SCANS=4178 52.503151 2573.0 55.67263 2588.0 66.767883 2570.0 82.402763 3535.0 100.148178 2316.0 103.054108 3285.0 105.033333 29689.0 107.01265 20418.0 129.033676 4839.0 135.007339 14537.0 153.017944 63306.0 169.064758 3832.0 181.064255 34442.0 195.530746 2726.0 199.074829 6501.0 209.059219 12887.0 227.069153 22630.0 231.897125 3773.0 237.053604 35548.0 238.061218 3365.0 255.06456 6085019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106613 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106613 SCANS=4179 52.172878 8304.0 59.950851 11022.0 95.013947 23697.0 102.516823 9275.0 104.303726 11235.0 107.013893 63437.0 123.008919 17497.0 136.232758 12199.0 141.070923 64728.0 151.003448 374408.0 153.071045 45527.0 155.050125 13830.0 157.06572 212514.0 165.070862 261330.0 169.065659 168984.0 171.081955 188057.0 173.060959 23386.0 180.058426 18125.0 181.065826 619397.0 183.045227 143310.0 196.054642 18160.0 197.060959 193979.0 201.055298 77544.0 208.052948 43651.0 209.037003 29963.0 209.06041 588806.0 224.047256 100610.0 225.055695 720086.0 252.001923 48426.0 252.043335 65629.0 253.050735 54666124.0 254.105911 59336.0 274.230927 15569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106614 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106614 SCANS=4180 52.536011 2634.0 55.456181 2605.0 62.309929 2453.0 67.154167 2560.0 74.36026 2639.0 90.524696 2472.0 104.308258 4328.0 107.013817 4208.0 116.928268 4251.0 136.239655 3014.0 141.070404 3880.0 151.003586 38921.0 157.066147 22458.0 165.07074 23157.0 169.065887 16378.0 171.081818 23238.0 181.065887 53403.0 183.045074 13952.0 197.061111 18587.0 201.055389 5379.0 209.060989 46468.0 224.047546 3514.0 225.055878 66731.0 232.984512 11955.0 251.999008 3637.0 252.042679 6229.0 253.05072 6266887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106615 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106615 SCANS=4181 55.032139 2342.0 57.436272 2695.0 65.192482 2328.0 66.755287 2895.0 68.545891 2498.0 73.966476 2610.0 102.956528 2701.0 104.309052 2717.0 113.927696 2375.0 133.598679 2721.0 253.050415 627903.0 370.548096 2715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106616 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106616 SCANS=4182 57.026619 2376.0 71.10141 2400.0 80.404671 2685.0 92.074593 2598.0 100.200539 2523.0 140.698456 2768.0 141.56514 2627.0 253.050827 205562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106617 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106617 SCANS=4183 64.68219 2288.0 66.741959 2318.0 71.925537 2368.0 78.137642 2092.0 92.375183 2385.0 106.650597 2015.0 115.770767 2207.0 132.027466 2239.0 151.354477 2249.0 180.924637 2094.0 201.956253 2335.0 215.712082 2246.0 277.012543 5255.0 277.047119 158844.0 277.1409 13433.0 277.177521 8518.0 294.918671 2730.0 295.058502 4819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106618 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106618 SCANS=4184 65.153687 2458.0 79.237297 2320.0 92.391769 2897.0 98.979874 2238.0 105.346458 1925.0 109.063461 2060.0 112.416077 2358.0 157.994904 2479.0 277.046295 69420.0 277.102173 3944.0 277.139923 10260.0 277.178772 3131.0 295.057129 2692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106619 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=DCKSICRIKDQGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106619 SCANS=4185 63.023682 7753.0 66.739189 7827.0 68.02597 70715.0 73.947159 7523.0 76.031036 9112.0 77.03875 16394.0 79.018044 53405.0 79.054459 29512.0 83.049103 12299.0 92.025436 68397.0 95.048943 9402.0 96.020607 10525.0 105.044991 9309.0 107.049042 65096.0 111.044006 30581.0 120.02137 10014.0 121.064682 628106.0 125.059662 455229.0 134.638306 15481.0 135.043976 25691530.0 135.451752 10808.0 148.075516 47310.0 164.070435 294601.0 192.065262 1827823.0 195.344894 8247.0 220.096695 182664.0 238.107056 832003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106620 PEPMASS=260.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=DCKSICRIKDQGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106620 SCANS=4186 51.019321 6437.0 87.86541 6334.0 136.512115 7290.0 137.02327 50542.0 149.577637 7588.0 232.055984 9007.0 260.089172 11654815.0 278.099304 34075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106621 PEPMASS=369.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-diethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C21H20O6/c1-4-25-17-8-6-13(10-18(17)26-5-2)11-19-20(22)15-12-14(21(23)24-3)7-9-16(15)27-19/h6-12H,4-5H2,1-3H3/b19-11+ INCHIAUX=USGMNLZFSTUZPH-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106621 SCANS=4187 53.03521 2892.0 70.322121 3196.0 73.51474 3164.0 74.848007 2851.0 95.049248 4253.0 95.085426 3849.0 104.296768 4047.0 110.035767 13098.0 118.668037 4390.0 121.028099 5633.0 121.065109 4147.0 123.043907 173099.0 123.079582 3127.0 131.048782 4414.0 133.064209 4383.0 135.043991 5279.0 136.226395 3253.0 137.058701 4297.0 138.067627 7011.0 145.064713 6838.0 149.059021 7471.0 151.061798 4175.0 151.075317 94353.0 151.63652 2979.0 161.023117 14062.0 161.060089 4898.0 165.018433 31409.0 165.05397 19231.0 167.085663 6542.0 178.869339 3662.0 179.033707 229113.0 189.055222 3505.0 191.033218 3641.0 195.080185 12446.0 201.055267 4784.0 203.069885 95847.0 205.048981 4590.0 213.090897 6105.0 219.064789 96346.0 223.074554 14522.0 225.054535 11856.0 226.064102 5395.0 229.087021 3745.0 231.065781 5098.0 232.07193 51942.0 236.046143 6355.0 239.070633 13951.0 243.064377 12637.0 251.069443 13176.0 253.04866 28774.0 254.056961 4549.0 257.080353 54531.0 263.03125 5363.0 263.069733 7802.0 266.05777 6924.0 267.032715 6827.0 267.065155 187176.0 281.043823 38240.0 281.079865 19400.0 283.059052 13268.0 284.031158 5305.0 284.066467 15036.0 285.074799 32668.0 285.111816 7136.0 294.05188 4062.0 295.060638 223754.0 295.096558 39851.0 297.075226 13128.0 298.046173 6342.0 305.080902 16474.0 309.076019 4991.0 310.121368 14307.0 311.054688 117569.0 312.061859 177766.0 313.070038 891723.0 321.074341 14012.0 322.083771 6465.0 323.091125 69316.0 325.069214 32198.0 339.08432 21334.0 340.093506 153557.0 341.101318 731620.0 369.132721 5908232.0 371.507568 3233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106622 PEPMASS=368.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-diethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C21H20O6/c1-4-25-17-8-6-13(10-18(17)26-5-2)11-19-20(22)15-12-14(21(23)24-3)7-9-16(15)27-19/h6-12H,4-5H2,1-3H3/b19-11+ INCHIAUX=USGMNLZFSTUZPH-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106622 SCANS=4188 57.301731 2235.0 179.03392 4877.0 210.679581 4517.0 252.367126 2735.0 255.064743 12129.0 262.251495 2807.0 281.043762 11909.0 283.05957 126413.0 284.034149 2589.0 284.068085 15639.0 294.051147 2782.0 295.059387 88262.0 297.0755 10332.0 311.054382 262525.0 312.062408 90600.0 323.091156 46193.0 325.070923 6287.0 339.08551 84958.0 340.093719 192925.0 367.114685 4681.0 368.124969 1142288.0 369.132233 16127.0 460.377686 2791.0 562.336121 2645.0 698.277222 2638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106623 PEPMASS=381.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C19H16F4N2O2/c1-10-11(12-4-2-3-5-15(12)25-10)6-7-24-16(26)9-27-19-17(22)13(20)8-14(21)18(19)23/h2-5,8,25H,6-7,9H2,1H3,(H,24,26) INCHIAUX=SCLHUQNHVPZCHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106623 SCANS=4189 57.896042 2627.0 71.83036 2896.0 78.919594 2991.0 85.052322 31699.0 92.401176 3568.0 104.310226 3391.0 117.05719 3472.0 117.070137 6244.0 120.843727 3629.0 130.065247 6594.0 132.08075 5606.0 136.247025 3350.0 141.069351 3441.0 143.072784 100259.0 144.080826 19938.0 145.08345 5315.0 156.080994 6290.0 157.088516 29011.0 158.096359 5589063.0 173.107315 3696.0 211.949524 3680.0 215.116409 5829.0 250.048477 41543.0 352.093018 3913.0 358.045563 3098.0 363.109222 5559.0 364.094666 12899.0 381.121399 1772113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106624 PEPMASS=403.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C19H16F4N2O2/c1-10-11(12-4-2-3-5-15(12)25-10)6-7-24-16(26)9-27-19-17(22)13(20)8-14(21)18(19)23/h2-5,8,25H,6-7,9H2,1H3,(H,24,26) INCHIAUX=SCLHUQNHVPZCHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106624 SCANS=4190 56.364361 2971.0 97.658508 2794.0 104.311127 3829.0 136.24057 3049.0 215.117661 4461.0 237.099609 43346.0 238.108368 5536.0 255.764969 3131.0 316.804779 3450.0 401.01355 10807.0 403.103302 7624662.0 405.209808 11246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106625 PEPMASS=425.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C19H16F4N2O2/c1-10-11(12-4-2-3-5-15(12)25-10)6-7-24-16(26)9-27-19-17(22)13(20)8-14(21)18(19)23/h2-5,8,25H,6-7,9H2,1H3,(H,24,26) INCHIAUX=SCLHUQNHVPZCHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106625 SCANS=4191 62.551479 2389.0 82.421928 2783.0 136.239304 2619.0 138.56488 2646.0 146.863495 2211.0 162.016296 3202.0 164.996948 171829.0 168.989746 3775.0 174.017136 9515.0 180.989365 5226.0 191.709152 2183.0 196.613663 2271.0 202.012344 258384.0 208.98558 2903.0 209.434784 8776.0 209.454071 2334.0 247.130264 2890.0 254.987 4029.0 292.983765 3898.0 320.982513 3545.0 339.094757 5630.0 356.833496 3364.0 359.102448 4334.0 379.107483 127676.0 380.980408 3807.0 384.974091 2969.0 391.865601 2692.0 404.978455 23768.0 424.986389 78550.0 425.066437 4045.0 828.345398 2703.0 856.480042 2615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106626 PEPMASS=379.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C19H16F4N2O2/c1-10-11(12-4-2-3-5-15(12)25-10)6-7-24-16(26)9-27-19-17(22)13(20)8-14(21)18(19)23/h2-5,8,25H,6-7,9H2,1H3,(H,24,26) INCHIAUX=SCLHUQNHVPZCHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106626 SCANS=4192 92.412361 3135.0 94.890182 2664.0 112.985497 3557.0 126.807709 2698.0 131.011566 34956.0 136.254013 3033.0 146.022034 27121.0 146.033615 3280.0 146.961426 31912.0 147.006866 3499.0 148.135468 3006.0 154.010788 13781.0 158.023132 4424.0 159.006805 2949.0 161.994263 3831.0 162.016891 41850.0 163.726883 2847.0 164.99704 1254403.0 172.001617 5180.0 174.017242 113686.0 174.956223 332384.0 182.006332 14563.0 196.021606 3140.0 196.077347 4376.0 202.012405 1614736.0 222.017731 11347.0 242.943924 175089.0 242.987381 13589.0 244.552383 3313.0 283.105438 6223.0 292.982025 17105.0 310.931793 30902.0 311.09906 12651.0 318.980591 2951.0 329.088501 4463.0 330.978729 4461.0 331.105804 5044.0 339.095123 39083.0 358.977875 15627.0 359.102875 36508.0 378.982574 146109.0 379.107452 163795.0 597.337769 2820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106627 PEPMASS=246.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-aminododecanedioic acid, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCCCCC(=O)O)CCCCC(=O)O INCHI=InChI=1S/C12H23NO4/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17) INCHIAUX=XYDQDGJOQQAPIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106627 SCANS=4193 50.559521 2700.0 55.018471 2862.0 59.15712 2995.0 60.650269 2845.0 66.743851 3016.0 67.05455 25377.0 69.070221 31125.0 79.054459 12165.0 81.070099 52001.0 83.049393 7322.0 83.085739 4817.0 85.065086 10256.0 91.054337 45332.0 92.379044 3994.0 93.07 7082.0 95.049156 34149.0 95.08532 3939.0 97.064789 43181.0 99.043793 3223.0 99.080147 23478.0 101.00341 3669.0 104.285423 3371.0 105.069977 36962.0 107.08535 14917.0 109.064636 35901.0 109.100601 3201.0 111.043877 12469.0 113.05957 49141.0 119.08551 58200.0 121.101189 18024.0 123.116127 26205.0 127.075256 3794.0 129.069595 11858.0 131.085709 15721.0 133.101105 40697.0 134.920319 5690.0 147.116638 639584.0 149.095917 36484.0 149.943466 4745.0 151.111069 5467.0 157.101013 145173.0 161.02179 2659.0 165.127167 146875.0 167.953552 44179.0 175.111465 496095.0 183.138336 4831.0 185.96402 72083.0 192.138412 15409.0 193.12204 1660999.0 210.148972 24003.0 211.113419 5128.0 211.132477 346669.0 228.158218 25405.0 229.142975 515984.0 246.16954 5063149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106628 PEPMASS=244.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-aminododecanedioic acid, chloride CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCCCCC(=O)O)CCCCC(=O)O INCHI=InChI=1S/C12H23NO4/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17) INCHIAUX=XYDQDGJOQQAPIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106628 SCANS=4194 50.00177 2406.0 58.029369 14404.0 73.967613 2678.0 78.246353 3010.0 83.05014 6042.0 97.065422 5323.0 118.674698 2802.0 126.092506 13185.0 165.128754 15523.0 174.956497 3438.0 175.959839 4461.0 179.257553 2550.0 182.155304 96465.0 188.405365 3221.0 200.165344 21753.0 208.134979 12028.0 209.118347 42445.0 215.460968 2826.0 226.145111 1591872.0 243.157654 4016.0 244.155655 4044906.0 279.972687 3551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106629 PEPMASS=268.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-aminododecanedioic acid, chloride CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCCCCC(=O)O)CCCCC(=O)O INCHI=InChI=1S/C12H23NO4/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17) INCHIAUX=XYDQDGJOQQAPIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106629 SCANS=4195 82.402077 2106.0 115.255913 2934.0 215.358383 2536.0 250.141312 12146.0 251.124725 55594.0 263.906311 2318.0 268.151703 861175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106630 PEPMASS=502.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[1-(tert-butyl)(1,2,3,4-tetraazol-5-yl)][4-benzylpiperazinyl]methyl}-6-etho xyhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 INCHI=InChI=1S/C28H35N7O2/c1-5-37-22-11-12-24-21(17-22)18-23(27(36)29-24)25(26-30-31-32-35(26)28(2,3)4)34-15-13-33(14-16-34)19-20-9-7-6-8-10-20/h6-12,17-18,25H,5,13-16,19H2,1-4H3,(H,29,36) INCHIAUX=NEHSMRMOOSXSBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106630 SCANS=4196 52.609982 3884.0 56.049919 7577.0 69.045151 5434.0 71.060783 24031.0 75.329231 4026.0 83.060638 1095274.0 84.067879 4003.0 91.05423 77076.0 92.384201 4653.0 105.606491 4185.0 109.346413 3873.0 119.167473 4509.0 132.080643 7474.0 134.096222 28293.0 145.503708 5899.0 158.060059 5794.0 161.107391 29620.0 163.123215 5629.0 173.107101 46718.0 173.51918 5009.0 174.115112 4541676.0 175.063019 6818.0 175.123123 91793.0 177.13858 35899.0 186.054657 133312.0 200.069275 6259.0 202.086136 482415.0 203.093887 343412.0 214.063202 6914.0 214.086395 162971.0 215.094345 24058.0 216.101807 19604.0 217.094955 37445.0 226.086197 276385.0 227.117447 6012.0 228.10228 97870.0 230.105469 24239.0 235.08287 37602.0 242.091949 72121.0 243.112762 92719.0 256.108582 20112.0 257.131622 33728.0 267.113403 8827.0 268.119598 54526.0 269.124878 7345.0 270.095856 20329.0 270.123901 46100.0 271.143097 10694.0 284.137939 46132.0 285.146881 2741819.0 294.061707 5285.0 298.154602 49092.0 302.11615 20150.0 316.133545 31161.0 326.161682 24240.0 333.159973 9076.0 347.164459 18570.0 360.171631 17974.0 374.312958 9647.0 376.201569 14880569.0 378.104523 8680.0 446.230682 61685.0 502.291931 3167660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106631 PEPMASS=524.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[1-(tert-butyl)(1,2,3,4-tetraazol-5-yl)][4-benzylpiperazinyl]methyl}-6-etho xyhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 INCHI=InChI=1S/C28H35N7O2/c1-5-37-22-11-12-24-21(17-22)18-23(27(36)29-24)25(26-30-31-32-35(26)28(2,3)4)34-15-13-33(14-16-34)19-20-9-7-6-8-10-20/h6-12,17-18,25H,5,13-16,19H2,1-4H3,(H,29,36) INCHIAUX=NEHSMRMOOSXSBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106631 SCANS=4197 66.745697 3576.0 83.060341 3832.0 104.289169 3568.0 174.115097 47039.0 186.08992 3100.0 196.096909 7413.0 199.120804 7498.0 224.06813 527968.0 225.076004 6505.0 226.086166 4128.0 236.068146 64226.0 239.078857 145579.0 250.069122 4354.0 251.079803 15261.0 264.074585 39770.0 265.094971 7801.0 278.090424 5807.0 285.147278 42981.0 290.089722 3732.0 292.08075 12648.0 293.261627 3356.0 305.026917 3780.0 307.128998 31745.0 346.399017 3279.0 348.14325 26494.0 370.097748 5115.0 370.152222 156108.0 376.201843 69138.0 398.183716 212228.0 413.192383 4805.0 416.194824 59277.0 468.211578 627593.0 495.223755 5805.0 524.274353 2840382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106632 PEPMASS=500.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[1-(tert-butyl)(1,2,3,4-tetraazol-5-yl)][4-benzylpiperazinyl]methyl}-6-etho xyhydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 INCHI=InChI=1S/C28H35N7O2/c1-5-37-22-11-12-24-21(17-22)18-23(27(36)29-24)25(26-30-31-32-35(26)28(2,3)4)34-15-13-33(14-16-34)19-20-9-7-6-8-10-20/h6-12,17-18,25H,5,13-16,19H2,1-4H3,(H,29,36) INCHIAUX=NEHSMRMOOSXSBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106632 SCANS=4198 50.28928 2531.0 56.80365 2722.0 61.618031 2341.0 66.764198 3253.0 73.219612 3135.0 78.533073 2598.0 85.137611 2511.0 97.070686 4812.0 97.077164 97981.0 98.491837 2424.0 122.973389 2504.0 183.032745 13273.0 197.036331 5472.0 212.071335 6315.0 226.07518 28287.0 290.344879 2646.0 291.52887 2760.0 305.143951 2899.0 345.147247 5778.0 374.186951 4581.0 400.191071 14850.0 457.259949 35259.0 500.278168 536843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106633 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Boldine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 INCHIAUX=LZJRNLRASBVRRX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106633 SCANS=4199 51.01017 3441.0 51.634281 3380.0 58.065418 5577.0 69.855766 3755.0 70.599838 3885.0 118.661942 4255.0 136.218384 4971.0 177.069 33202.0 205.064575 391890.0 206.638153 4468.0 207.078217 4953.0 209.096603 27048.0 219.080963 6558.0 222.066772 56779.0 225.091232 60203.0 233.059326 487159.0 234.06694 35515.0 236.08197 4481.0 237.090485 2186359.0 239.069183 6708.0 247.073563 5348.0 250.062134 76062.0 251.070145 17763.0 251.108795 6051.0 253.085449 173758.0 254.092453 54634.0 255.101471 9308.0 265.085419 5796865.0 266.092957 268437.0 267.064423 71348.0 268.075714 5121.0 269.117035 16860.0 270.089752 9541.0 279.101715 13846.0 282.08783 580557.0 285.110626 63765.0 297.11145 4517642.0 313.131805 15328.0 328.153503 8727364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106634 PEPMASS=327.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Boldine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 INCHIAUX=LZJRNLRASBVRRX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106634 SCANS=4200 52.706039 2121.0 61.291851 2221.0 78.66906 2610.0 92.382713 2793.0 98.984093 40685.0 132.194458 2934.0 152.865402 2496.0 159.069473 2451.0 174.991943 15228.0 207.079941 10405.0 224.083923 4391.0 232.086319 3003.0 235.075012 68150.0 237.088226 3180.0 250.096802 3189.0 251.070755 4870.0 251.102112 2909.0 253.086502 13443.0 258.368835 2248.0 263.069672 111699.0 264.077789 13878.0 265.085052 47376.0 267.099243 18090.0 269.08017 18978.0 278.09317 116875.0 279.101929 20436.0 281.080231 112681.0 283.093994 3547.0 284.103424 11497.0 295.091797 36673.0 296.102997 95054.0 297.111023 2925.0 298.142212 4044.0 312.120209 15136.0 326.137848 131214.0 327.144714 259015.0 328.154785 14461.0 670.798706 2540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106635 PEPMASS=326.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Boldine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 INCHIAUX=LZJRNLRASBVRRX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106635 SCANS=4201 50.01012 2177.0 53.628071 2139.0 57.333271 2092.0 106.958763 2475.0 114.77932 2178.0 136.240494 2379.0 150.688904 2484.0 163.81221 2336.0 183.739395 1985.0 210.835922 4536.0 267.065582 3627.0 273.615234 3064.0 279.856781 5180.0 283.085083 5224.0 296.091797 51787.0 298.108459 3447.0 311.074677 2892.0 311.115662 79137.0 311.1539 4035.0 326.102203 11033.0 326.139679 61399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106636 PEPMASS=327.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(F)cc3)c2c1 INCHI=InChI=1S/C19H19FN2O2/c1-12-16(17-11-15(24-2)7-8-18(17)22-12)9-10-21-19(23)13-3-5-14(20)6-4-13/h3-8,11,22H,9-10H2,1-2H3,(H,21,23) INCHIAUX=NMIHFBVYLBSSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106636 SCANS=4202 50.487438 2891.0 65.813362 2700.0 78.459969 2804.0 92.376907 4596.0 94.705292 2925.0 98.984383 43851.0 123.024002 228103.0 143.072571 7021.0 145.088608 3502.0 147.080185 6710.0 156.080994 4010.0 157.088501 38468.0 158.095856 23814.0 162.091476 13102.0 165.054642 5056.0 166.066132 181977.0 173.08345 222729.0 174.991165 25731.0 176.754333 3820.0 187.098846 7399.0 187.441467 6271.0 188.106812 7240638.0 188.776352 5769.0 251.000565 3939.0 275.696289 3572.0 292.112732 59380.0 303.919281 4023.0 309.139313 14036.0 310.12323 244586.0 327.149689 1774046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106637 PEPMASS=349.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(F)cc3)c2c1 INCHI=InChI=1S/C19H19FN2O2/c1-12-16(17-11-15(24-2)7-8-18(17)22-12)9-10-21-19(23)13-3-5-14(20)6-4-13/h3-8,11,22H,9-10H2,1-2H3,(H,21,23) INCHIAUX=NMIHFBVYLBSSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106637 SCANS=4203 50.02821 2972.0 52.243851 2468.0 60.860279 3214.0 92.381477 3134.0 128.474121 2881.0 132.080948 6132.0 173.971054 3458.0 174.091446 20648.0 216.101852 6460.0 290.558289 3082.0 334.109497 11515.0 347.446808 4195.0 349.131805 6429782.0 350.828064 4469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106638 PEPMASS=325.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(F)cc3)c2c1 INCHI=InChI=1S/C19H19FN2O2/c1-12-16(17-11-15(24-2)7-8-18(17)22-12)9-10-21-19(23)13-3-5-14(20)6-4-13/h3-8,11,22H,9-10H2,1-2H3,(H,21,23) INCHIAUX=NMIHFBVYLBSSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106638 SCANS=4204 64.317627 3406.0 73.952332 2263.0 85.352692 2520.0 91.016357 2814.0 138.036072 787782.0 145.053528 3659.0 158.06102 79143.0 159.069946 3584.0 173.04808 6286.0 174.056656 30915.0 183.033401 22744.0 188.036484 3275.0 191.059372 4130.0 198.00351 2793.0 208.836609 2734.0 239.23822 2534.0 276.742218 3007.0 280.98465 4160.0 282.523987 2671.0 304.942413 2918.0 304.950226 2361.0 304.982971 122542.0 310.112396 204691.0 324.991028 70657.0 325.135773 2197195.0 666.705505 2840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106639 PEPMASS=371.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(F)cc3)c2c1 INCHI=InChI=1S/C19H19FN2O2/c1-12-16(17-11-15(24-2)7-8-18(17)22-12)9-10-21-19(23)13-3-5-14(20)6-4-13/h3-8,11,22H,9-10H2,1-2H3,(H,21,23) INCHIAUX=NMIHFBVYLBSSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106639 SCANS=4205 53.608688 2338.0 92.390694 3237.0 104.300507 2540.0 118.670433 3346.0 138.03569 52610.0 155.163696 2356.0 158.060959 5103.0 166.924225 5038.0 174.958145 2684.0 195.403152 2985.0 266.98526 4585.0 286.993011 4542.0 310.11145 9253.0 325.135437 246867.0 370.983917 10411.0 371.250977 3625.0 393.872406 2579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106640 PEPMASS=464.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4 ,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C24H30ClNO6/c1-6-31-7-8-32-23(29)19-13(2)26-16-11-24(3,4)12-17(27)21(16)20(19)14-9-15(25)22(28)18(10-14)30-5/h9-10,20,26,28H,6-8,11-12H2,1-5H3 INCHIAUX=BAXOWSLWHQXBID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106640 SCANS=4206 52.40197 2642.0 59.626259 3780.0 79.894386 3687.0 97.092049 3135.0 119.240334 3852.0 136.198318 4552.0 141.705063 3351.0 175.372864 3512.0 178.048843 26552.0 189.115463 4195.0 209.171936 7013.0 216.101501 66281.0 218.117462 18437.0 226.678665 3860.0 227.062546 4417.0 234.112259 1929930.0 240.349808 4288.0 262.142792 19627.0 282.076294 17961.0 295.12085 5183.0 306.169586 4500684.0 314.095459 4603.0 323.115601 26221.0 324.121826 12734.0 330.087341 17381.0 338.138123 53405.0 342.088654 34708.0 344.067902 18883.0 358.084076 5192.0 359.091553 82180.0 374.114899 2510103.0 406.028229 16398.0 464.073059 53030.0 464.182861 305193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106641 PEPMASS=462.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4 ,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C24H30ClNO6/c1-6-31-7-8-32-23(29)19-13(2)26-16-11-24(3,4)12-17(27)21(16)20(19)14-9-15(25)22(28)18(10-14)30-5/h9-10,20,26,28H,6-8,11-12H2,1-5H3 INCHIAUX=BAXOWSLWHQXBID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106641 SCANS=4207 55.792122 2996.0 58.631569 2780.0 65.824928 3028.0 66.747864 3031.0 67.806839 2717.0 68.997704 4952.0 82.404694 4446.0 102.659332 2979.0 104.2938 4751.0 141.982697 734991.0 157.006241 221198.0 157.977478 4418.0 170.098053 5275.0 188.108658 29131.0 210.114426 3817.0 213.079437 3700.0 214.08786 13251.0 216.0672 15926.0 231.089966 15607.0 232.098343 3991.0 261.466064 3262.0 288.123749 4459.0 304.15567 303554.0 321.101959 14194.0 330.089722 4872.0 336.124573 6623.0 340.073364 3795.0 342.052887 24691.0 356.067596 4432.0 357.076019 12106.0 372.100281 30875.0 462.169495 2610908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106642 PEPMASS=486.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4 ,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C24H30ClNO6/c1-6-31-7-8-32-23(29)19-13(2)26-16-11-24(3,4)12-17(27)21(16)20(19)14-9-15(25)22(28)18(10-14)30-5/h9-10,20,26,28H,6-8,11-12H2,1-5H3 INCHIAUX=BAXOWSLWHQXBID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106642 SCANS=4208 56.131481 2872.0 57.299629 2928.0 63.347061 2750.0 64.391228 3274.0 70.353752 2776.0 73.943962 3197.0 74.387016 2744.0 92.3675 4277.0 94.0467 2858.0 104.275009 3604.0 124.936363 3216.0 125.206207 3084.0 130.982819 3226.0 156.314255 3277.0 213.453995 3169.0 471.142242 3742.0 486.16507 6260404.0 488.950897 5397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106643 PEPMASS=508.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4 ,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C24H30ClNO6/c1-6-31-7-8-32-23(29)19-13(2)26-16-11-24(3,4)12-17(27)21(16)20(19)14-9-15(25)22(28)18(10-14)30-5/h9-10,20,26,28H,6-8,11-12H2,1-5H3 INCHIAUX=BAXOWSLWHQXBID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106643 SCANS=4209 82.400711 3768.0 100.675041 2494.0 108.081886 2860.0 110.215538 2916.0 112.985283 3484.0 136.212738 2529.0 141.982224 11793.0 160.129364 2827.0 192.594757 2638.0 220.638916 2947.0 235.92572 12789.0 304.155334 13712.0 313.664185 2626.0 462.168701 83432.0 737.109192 3258.0 898.611023 2554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106644 PEPMASS=458.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C(=O)c3ccccc3)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C28H27NO5/c1-29-12-11-17-13-22(33-4)28(34-5)24-18-14-20(31-2)21(32-3)15-19(18)25(26(29)23(17)24)27(30)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3 INCHIAUX=MYSNZENUPZGNLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106644 SCANS=4210 53.038502 20578.0 59.037922 5074.0 82.377983 6661.0 91.054207 105720.0 105.033363 564789.0 105.041206 19889.0 105.225769 4856.0 118.62838 6231.0 119.743057 6651.0 136.178497 9304.0 179.900726 5903.0 185.349197 6887.0 209.613754 10155.0 234.065079 5582.0 264.099243 22486.0 265.10907 23301.0 279.125946 8425.0 280.095337 12771.0 281.106689 6955.0 292.09552 54107.0 293.104065 124633.0 294.112885 7506.0 295.119263 128449.0 296.12674 55974.0 306.111877 84916.0 307.119171 30335.0 308.091095 48104.0 308.126038 7690.0 309.098114 49766.0 309.133087 6969.0 310.142029 27415.0 320.091461 12308.0 321.099365 107842.0 322.106445 40851.0 322.144257 7780.0 323.114258 188350.0 324.122162 497573.0 334.105499 25795.0 336.12323 8616.0 337.092987 37650.0 337.132019 12006.0 338.138092 697091.0 339.145905 459389.0 339.193237 10266.0 350.100677 31620.0 350.142456 7642.0 351.108429 6977.0 352.116241 1856721.0 353.161163 767302.0 356.125122 8285.0 365.122742 8016.0 366.134064 32117.0 367.140747 3280800.0 369.133392 7204.0 380.148956 181311.0 381.151611 38467.0 383.149078 9077.0 384.11441 7245.0 384.164307 9704.0 385.126801 9741.0 393.129822 8787.0 394.137787 7485.0 395.146637 78656.0 396.122559 29747.0 397.122925 38433.0 398.135681 11954.0 399.135498 47351.0 399.191376 12304.0 400.154175 53576.0 409.166412 10373.0 410.171692 412552.0 411.140961 46269.0 412.154633 31141.0 413.123596 32262.0 414.169434 85814.0 425.156281 11629.0 426.166321 34527.0 427.133087 24421.0 427.184174 8066.0 428.148224 2605977.0 429.192444 108178.0 430.209015 65162.0 441.188629 351213.0 442.163971 355230.0 443.171356 2283661.0 455.661407 6144.0 458.195221 21271862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106645 PEPMASS=457.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C(=O)c3ccccc3)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C28H27NO5/c1-29-12-11-17-13-22(33-4)28(34-5)24-18-14-20(31-2)21(32-3)15-19(18)25(26(29)23(17)24)27(30)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3 INCHIAUX=MYSNZENUPZGNLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106645 SCANS=4211 52.964699 2949.0 55.15239 2670.0 61.386662 2745.0 81.567787 2397.0 82.386208 2957.0 91.054359 4614.0 94.901443 3097.0 104.272079 3823.0 105.033478 3027.0 140.377853 2674.0 198.80899 2765.0 219.779129 2740.0 294.110748 3374.0 295.118866 4170.0 308.091492 3290.0 322.105438 4367.0 323.114594 11205.0 349.130249 5902.0 352.153961 17332.0 365.140381 3119.0 366.150024 6390.0 380.148315 36141.0 382.144592 3910.0 384.121521 5542.0 392.125366 3790.0 394.143585 71265.0 396.159912 16004.0 398.138519 3180.0 399.147247 3375.0 409.166687 311616.0 410.138916 40305.0 411.150085 4815.0 414.734222 3500.0 424.152069 6067.0 425.162354 28306.0 426.135132 3522.0 427.143158 5891.0 440.18512 294139.0 442.164307 187314.0 457.188232 1518517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106646 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxyquinoline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc2ccccc2n1 INCHI=InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) INCHIAUX=LISFMEBWQUVKPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106646 SCANS=4212 52.982079 2477.0 67.112633 2501.0 72.401604 2632.0 97.089348 2946.0 122.019112 9732.0 123.022614 5564.0 128.049316 84173.0 129.277252 2661.0 142.474396 3071.0 146.059906 4606960.0 163.206436 2811.0 169.076828 3523.0 279.287079 2600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106647 PEPMASS=168.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxyquinoline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc2ccccc2n1 INCHI=InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) INCHIAUX=LISFMEBWQUVKPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106647 SCANS=4213 55.93475 3840.0 67.935028 2621.0 73.958099 3959.0 84.959877 125236.0 85.945229 3103.0 85.963226 24959.0 87.749527 1931.0 102.970108 17561.0 103.973053 2693.0 113.9636 4538.0 118.943062 5083.0 125.986557 3276.0 126.95533 35457.0 126.972107 10511.0 128.950653 30270.0 131.974365 2968.0 140.951218 25126.0 143.99678 2491.0 144.965454 29270.0 144.981796 2511.0 146.961227 15359.0 146.973511 4526.0 148.977386 2462.0 167.980743 3861.0 168.041092 11056.0 188.983307 2335.0 214.216492 2291.0 353.820221 2154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106648 PEPMASS=441.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 2-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}cyc lohexanecarboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1 INCHI=InChI=1S/C22H27F3N2O4/c1-13-15(18-11-14(30-2)7-8-19(18)27-13)9-10-26-20(28)16-5-3-4-6-17(16)21(29)31-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28) INCHIAUX=ZUXLEFNPFXHKRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106648 SCANS=4214 50.364052 11777.0 66.744949 14202.0 79.05452 108385.0 81.070137 4406742.0 85.439812 14485.0 92.382599 12409.0 93.672417 13077.0 109.064774 1057969.0 118.65699 13245.0 145.088776 19072.0 147.080383 16752.0 152.106796 13933.0 157.088379 120066.0 158.096481 26394.0 171.173691 14054.0 173.08345 615845.0 174.091888 29040.0 180.101669 170386.0 187.099701 112830.0 187.439041 19813.0 188.106796 39531576.0 188.780167 20969.0 205.097549 41801.0 205.133347 760122.0 209.078201 220772.0 232.524811 12509.0 237.072968 756152.0 255.084015 14549.0 280.116241 129537.0 324.159821 56442.0 341.185516 16533579.0 424.170746 31067.0 441.199066 21332502.0 451.711578 15780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106649 PEPMASS=463.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 2-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}cyc lohexanecarboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1 INCHI=InChI=1S/C22H27F3N2O4/c1-13-15(18-11-14(30-2)7-8-19(18)27-13)9-10-26-20(28)16-5-3-4-6-17(16)21(29)31-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28) INCHIAUX=ZUXLEFNPFXHKRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106649 SCANS=4215 73.960152 13193.0 130.560944 12766.0 149.08049 11795.0 176.0513 27699.0 176.067993 675535.0 188.106674 785204.0 188.1259 26568.0 208.440323 37624.0 208.460876 13637.0 210.089432 100867.0 237.890045 14322.0 341.186218 16006.0 363.167114 432390.0 448.156616 247592.0 454.766785 15188.0 460.594482 30889.0 463.180878 64943776.0 465.789612 59853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106650 PEPMASS=485.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 2-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}cyc lohexanecarboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1 INCHI=InChI=1S/C22H27F3N2O4/c1-13-15(18-11-14(30-2)7-8-19(18)27-13)9-10-26-20(28)16-5-3-4-6-17(16)21(29)31-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28) INCHIAUX=ZUXLEFNPFXHKRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106650 SCANS=4216 73.963997 3108.0 82.41246 3014.0 87.773613 2508.0 126.384392 2246.0 148.865509 2325.0 152.071808 369852.0 166.988968 2703.0 183.340317 2646.0 231.273392 2456.0 315.974091 2631.0 339.171509 321642.0 340.978668 2913.0 400.612518 3241.0 439.186523 26793.0 484.983154 15731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106651 PEPMASS=439.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 2-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}cyc lohexanecarboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1 INCHI=InChI=1S/C22H27F3N2O4/c1-13-15(18-11-14(30-2)7-8-19(18)27-13)9-10-26-20(28)16-5-3-4-6-17(16)21(29)31-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28) INCHIAUX=ZUXLEFNPFXHKRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106651 SCANS=4217 51.966129 2832.0 66.002518 3038.0 68.995399 33288.0 73.966713 3149.0 99.006477 33672.0 116.917709 3432.0 124.077316 5907.0 150.056229 12905.0 152.071777 3554143.0 174.05661 16907.0 186.056335 37154.0 188.071487 6626.0 199.393707 3427.0 243.073837 3121.0 295.701172 3405.0 296.153748 4686.0 304.984283 22731.0 339.171722 1999692.0 354.343018 3062.0 354.979797 50707.0 374.987183 16952.0 378.978363 13379.0 398.972778 7395.0 418.982574 21309.0 438.988525 47902.0 439.148407 354361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106652 PEPMASS=360.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-decyl-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCn1c(C)c(C(=O)OCC)c2cc(O)ccc21 INCHI=InChI=1S/C22H33NO3/c1-4-6-7-8-9-10-11-12-15-23-17(3)21(22(25)26-5-2)19-16-18(24)13-14-20(19)23/h13-14,16,24H,4-12,15H2,1-3H3 INCHIAUX=OUOYYPNXOHMEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106652 SCANS=4218 57.070431 52215.0 71.085693 15789.0 83.08596 3512.0 85.101181 12365.0 86.516006 3591.0 104.275574 3894.0 118.648178 3603.0 132.080399 4945.0 144.080368 16188.0 146.059692 5018.0 146.095688 4535.0 147.067688 51465.0 148.075699 267728.0 151.541077 3334.0 160.075623 254880.0 161.083374 44829.0 162.076157 5753.0 162.091431 142210.0 167.308273 3249.0 174.054901 182252.0 174.091187 17442.0 175.099014 18080.0 176.106888 105703.0 188.070114 4485.0 188.105774 25499.0 189.114807 5681.0 190.122513 64802.0 192.065887 3310.0 193.073242 13907.0 202.122955 27445.0 204.065567 20265.0 205.069626 4796.0 206.081146 13261.0 216.138382 7142.0 230.153992 13308.0 233.099274 4329.0 234.112778 7260.0 244.168686 13141.0 245.17749 4532.0 258.185333 13534.0 270.22049 30021.0 272.200714 136336.0 286.216614 20456.0 287.22406 281131.0 288.231903 524331.0 306.762238 3118.0 314.211121 2782219.0 316.263062 175448.0 326.749359 3261.0 331.210327 25339.0 332.221649 307975.0 342.243073 6488.0 347.180695 3342.0 360.253021 5913562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106653 PEPMASS=382.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-decyl-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCn1c(C)c(C(=O)OCC)c2cc(O)ccc21 INCHI=InChI=1S/C22H33NO3/c1-4-6-7-8-9-10-11-12-15-23-17(3)21(22(25)26-5-2)19-16-18(24)13-14-20(19)23/h13-14,16,24H,4-12,15H2,1-3H3 INCHIAUX=OUOYYPNXOHMEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106653 SCANS=4219 65.178383 2133.0 66.276917 2554.0 76.687469 2281.0 92.366814 2917.0 95.586601 2781.0 97.344948 2571.0 308.135895 2746.0 378.120514 2452.0 382.234528 944795.0 400.245789 8114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106654 PEPMASS=243.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1)c1ccccc1 INCHI=InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8- INCHIAUX=ABGIIXRNMHUKII-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106654 SCANS=4220 50.878971 3477.0 56.965271 4107.0 73.952751 3865.0 77.039413 3669.0 79.054863 3194.0 86.873787 3753.0 91.054428 30205.0 92.375618 4242.0 95.049019 6924.0 95.157112 3042.0 96.560043 3343.0 102.046654 15904.0 103.054283 106672.0 104.282669 4050.0 105.033607 777369.0 107.048973 13239.0 119.997368 4145.0 129.001984 6301.0 130.018295 17085.0 131.049255 331817.0 137.015427 300970.0 137.053238 3774.0 138.995117 3910.0 139.023041 26204.0 140.510376 60690.0 141.010086 50750.0 146.412445 3324.0 148.028229 323634.0 149.515579 35046.0 150.530991 18021.0 151.023026 16276.0 152.01915 4252.0 154.017578 5380.0 157.033539 377744.0 158.030609 22424.0 159.53627 155649.0 159.548447 3854.0 160.028076 22708.0 161.036194 22929.0 163.022949 76293.0 165.010376 3576378.0 166.038574 22196.0 167.035049 5531.0 168.541367 113380.0 169.033371 19244.0 169.050552 4274.0 170.050858 67366.0 171.044373 34471.0 172.028122 291029.0 172.544205 4877.0 174.530701 14531.0 177.547348 5549.0 179.05426 445484.0 179.084793 22892.0 180.04892 7680.0 180.093521 16600.0 181.033493 157264.0 181.556793 7417.0 182.048813 49123.0 183.536316 36297.0 188.059479 78834.0 190.038895 17800.0 190.562378 60267.0 191.054062 190129.0 192.541687 124106.0 200.059448 342192.0 201.547012 75415.0 202.561142 60448.0 204.048935 20195.0 207.080505 29481.0 208.088501 48269.0 209.064774 942132.0 211.56723 136354.0 212.077362 4611.0 215.062317 98933.0 215.556244 4206.0 218.070084 569188.0 219.071609 4098.0 220.572784 957865.0 221.077209 4584.0 223.074722 35305.0 225.046356 128475.0 228.03476 7468.0 229.577988 237488.0 230.087662 8427.0 232.08049 159514.0 234.991592 13135.0 241.085922 13610.0 241.596207 12562.0 242.080017 4032.0 243.057144 6388491.0 243.287231 139466.0 243.588852 4690.0 253.00174 20211.0 340.605621 4223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106655 PEPMASS=337.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-(methylamino)-1,3-thiazole-4-carboxam ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc(OC)c(OC)c2)s1 INCHI=InChI=1S/C14H16N4O4S/c1-16-14-17-10(11(15)19)13(23-14)18-12(20)7-4-5-8(21-2)9(6-7)22-3/h4-6H,1-3H3,(H2,15,19)(H,16,17)(H,18,20) INCHIAUX=YOEYAHAJBNRCQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106655 SCANS=4221 53.03894 3075.0 77.039078 4483.0 79.01799 3892.0 79.054443 21515.0 81.069763 4398.0 82.391037 3426.0 84.960289 4475.0 94.041397 7071.0 109.028282 17006.0 109.064636 6972.0 111.007759 3987.0 118.64856 2905.0 122.036148 31101.0 126.030693 26146.0 136.202942 2774.0 155.07016 37264.0 164.507339 3430.0 165.054443 6461476.0 165.604294 5181.0 166.058044 24805.0 174.032532 39470.0 185.383911 2644.0 256.413849 3365.0 269.846161 3156.0 319.084595 17790.0 320.069122 734950.0 337.096069 198544.0 337.162659 18553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106656 PEPMASS=359.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-(methylamino)-1,3-thiazole-4-carboxam ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc(OC)c(OC)c2)s1 INCHI=InChI=1S/C14H16N4O4S/c1-16-14-17-10(11(15)19)13(23-14)18-12(20)7-4-5-8(21-2)9(6-7)22-3/h4-6H,1-3H3,(H2,15,19)(H,16,17)(H,18,20) INCHIAUX=YOEYAHAJBNRCQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106656 SCANS=4222 51.84623 2405.0 53.621769 2554.0 55.674191 2574.0 55.828381 2450.0 59.59919 2295.0 82.391823 3062.0 112.885674 3184.0 120.180634 2441.0 136.197922 2349.0 161.046585 2733.0 165.054443 5799.0 194.02153 2758.0 215.424698 3199.0 280.030884 3812.0 299.620819 2941.0 316.071167 11357.0 316.689697 2676.0 318.046356 12396.0 336.057098 3778.0 342.051697 43678.0 359.077515 2838468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106657 PEPMASS=335.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-(methylamino)-1,3-thiazole-4-carboxam ide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc(OC)c(OC)c2)s1 INCHI=InChI=1S/C14H16N4O4S/c1-16-14-17-10(11(15)19)13(23-14)18-12(20)7-4-5-8(21-2)9(6-7)22-3/h4-6H,1-3H3,(H2,15,19)(H,16,17)(H,18,20) INCHIAUX=YOEYAHAJBNRCQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106657 SCANS=4223 55.02961 5308.0 57.975269 58224.0 66.071823 2477.0 66.752411 2835.0 69.008972 2938.0 96.020126 13142.0 96.986671 19987.0 101.017891 18699.0 113.004997 2786.0 114.997063 3623.0 126.01265 5067.0 127.020248 3406.0 128.02858 29738.0 136.224167 3112.0 138.984879 12268.0 154.007919 222227.0 170.026642 52967.0 180.067368 5615.0 205.062927 2685.0 235.073288 5138.0 262.029816 13050.0 277.053162 27541.0 292.076324 60857.0 320.058655 10289.0 335.082245 777208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106658 PEPMASS=406.217 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vinblastine sulfate CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1 INCHI=InChI=1S/C46H58N4O9/c1-8-43(54)23-27-24-49(25-43)19-15-29-28-13-10-11-14-32(28)47-37(29)36(38(52)57-6)35(27)30-21-31-33(22-34(30)56-5)48(4)40-45(31)17-20-50-18-12-16-44(9-2,39(45)50)41(59-26(3)51)46(40,55)42(53)58-7/h10-14,16,21-22,27,35-36,39-41,47,54-55H,8-9,15,17-20,23-25H2,1-7H3/t27-,35+,36?,39-,40+,41+,43-,44+,45+,46-/m0/s1 INCHIAUX=KPPBSXVQPGVPRR-ALERMRKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106658 SCANS=4224 58.06554 312450.0 67.054558 64490.0 68.049698 291292.0 69.070282 51951.0 70.065498 115892.0 71.073471 49866.0 73.949852 46665.0 77.92067 41395.0 79.054359 250392.0 80.049767 59766.0 81.070023 253044.0 82.065308 103658.0 83.049294 444654.0 83.074516 46980.0 84.080818 273594.0 91.053749 43090.0 93.069778 302425.0 95.085487 426291.0 96.080544 53334.0 98.096428 64731.0 100.075203 66744.0 104.275993 40465.0 105.069748 207970.0 106.064941 208374.0 107.08519 283098.0 108.080582 725815.0 110.096184 415761.0 112.075752 75605.0 119.036507 1085392.0 120.044113 79647.0 121.088463 72443.0 122.096329 2088781.0 123.080269 234651.0 123.102798 51127.0 124.101913 95640.0 124.111954 1881372.0 126.091011 457556.0 126.127823 80436.0 127.100121 47640.0 130.065002 557620.0 132.080688 79989.0 133.051971 652036.0 133.064636 693340.0 134.060013 666907.0 134.095734 217836.0 135.080353 115499.0 135.104141 75289.0 136.111832 206268.0 137.047104 212457.0 138.127594 203313.0 139.038345 60160.0 140.106873 1663436.0 141.113007 69468.0 142.122559 871848.0 143.072037 62843.0 144.080521 1758777.0 148.075333 212509.0 148.11232 78025.0 149.096802 46316.0 150.091217 1500435.0 150.114105 41787.0 151.063187 118928.0 151.075241 542432.0 152.070557 72327.0 154.122284 261684.0 156.080795 44692.0 156.138321 206597.0 158.096527 68022.0 161.082779 54482.0 162.091385 201381.0 167.070068 1122631.0 168.101532 356040.0 170.077805 480985.0 170.581085 84801.0 174.091248 226636.0 178.093842 62690.0 179.057419 476379.0 180.064774 210846.0 180.101868 113906.0 182.106461 48521.0 184.074692 62883.0 186.091766 92072.0 187.081131 127859.0 187.098999 535004.0 188.106537 579268.0 189.111984 76603.0 191.112015 248230.0 193.072113 578749.0 194.080994 543240.0 196.093872 209981.0 198.119995 909672.0 198.621384 76550.0 199.099762 60826.0 200.089615 527401.0 200.105591 509350.0 202.122772 234133.0 204.101608 57078.0 206.117004 102130.0 207.125717 92845.0 208.655533 97189.0 208.673203 66227.0 210.09079 72498.0 210.112122 1725685.0 212.105911 77902.0 214.085175 67717.0 214.122833 240593.0 215.091873 45476.0 222.112015 295541.0 224.124542 108407.0 225.062805 115166.0 225.137543 249552.0 226.103546 213784.0 227.112122 68757.0 228.10144 113511.0 228.635101 357762.0 232.639008 418517.0 233.141525 88680.0 239.078568 57685.0 241.643585 264627.0 242.146255 335402.0 242.650375 531452.0 246.636078 368768.0 247.136688 72199.0 248.633163 79216.0 251.155258 53247.0 255.641617 759742.0 256.14386 87016.0 258.110809 121754.0 258.645172 53176.0 260.128845 77403.0 262.648682 1567316.0 263.150208 346358.0 264.644867 94711.0 265.170105 124188.0 271.146454 59434.0 271.653717 20080900.0 272.126709 789835.0 272.155701 3776197.0 272.661621 112318.0 276.647339 60724.0 281.163788 65377.0 285.160248 82333.0 295.181396 83964.0 302.672943 199969.0 311.151611 108368.0 311.681122 80927.0 315.147858 85155.0 323.175079 75673.0 325.190613 990992.0 325.691528 94538.0 327.148376 122028.0 329.16153 93049.0 331.171692 375709.0 331.674316 214360.0 332.197327 284919.0 332.693451 95971.0 337.191437 417214.0 337.686584 68911.0 340.171661 58201.0 340.67981 227412.0 341.164368 101232.0 342.171417 1032420.0 343.179352 350820.0 346.19577 2409993.0 346.699219 574835.0 351.186493 237368.0 353.185425 81503.0 354.174744 98701.0 355.146973 122685.0 355.200897 2960882.0 355.700928 537787.0 360.192902 943913.0 360.698547 110853.0 361.183075 303646.0 361.684753 363416.0 362.188477 52827.0 367.200775 1118697.0 367.704742 107412.0 369.159821 120605.0 371.172913 678710.0 374.161194 94649.0 375.169067 55121.0 375.702332 121718.0 376.206085 29419182.0 376.707703 4930445.0 381.217102 76390.0 385.211304 3686397.0 385.713043 670529.0 389.185242 69462.0 391.70105 60638.0 397.211273 3491829.0 397.711761 678017.0 398.700531 64547.0 399.226166 73689.0 401.187744 98737.0 403.204895 61960.0 404.113129 65220.0 405.711243 908908.0 406.216644 159447776.0 406.717957 32949216.0 406.842529 203673.0 421.212067 67138.0 439.2211 81926.0 481.230652 95218.0 495.107941 51947.0 510.266449 76134.0 516.284851 978249.0 517.28833 98964.0 524.283508 120231.0 529.294189 68362.0 530.300781 1074538.0 531.303833 191011.0 541.322998 178566.0 542.298706 912911.0 543.29718 62655.0 559.330322 211422.0 561.28479 404429.0 562.283325 67056.0 709.395325 77321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106659 PEPMASS=811.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vinblastine sulfate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1 INCHI=InChI=1S/C46H58N4O9/c1-8-43(54)23-27-24-49(25-43)19-15-29-28-13-10-11-14-32(28)47-37(29)36(38(52)57-6)35(27)30-21-31-33(22-34(30)56-5)48(4)40-45(31)17-20-50-18-12-16-44(9-2,39(45)50)41(59-26(3)51)46(40,55)42(53)58-7/h10-14,16,21-22,27,35-36,39-41,47,54-55H,8-9,15,17-20,23-25H2,1-7H3/t27-,35+,36?,39-,40+,41+,43-,44+,45+,46-/m0/s1 INCHIAUX=KPPBSXVQPGVPRR-ALERMRKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106659 SCANS=4225 58.065571 41543.0 67.054497 10014.0 68.049622 8023.0 69.070473 5364.0 70.065521 6197.0 72.0811 9773.0 79.054443 10643.0 80.04953 8263.0 81.070068 8623.0 82.065498 42552.0 84.080917 23266.0 90.51857 4946.0 91.054138 21383.0 92.369652 6837.0 93.070053 81351.0 94.065292 10614.0 95.085564 12012.0 95.592697 6403.0 96.080566 8590.0 98.060387 4844.0 98.096443 23437.0 100.075531 6639.0 101.294769 5121.0 102.091408 9211.0 103.054207 5197.0 105.069633 9247.0 106.065163 9087.0 107.073036 33533.0 107.085518 24465.0 108.080841 76567.0 109.064201 5631.0 110.096298 182687.0 114.091057 6909.0 115.038727 6224.0 117.069847 8978.0 118.065399 8667.0 121.064796 64827.0 121.088654 11617.0 122.096352 283238.0 123.104393 5153.0 124.112068 279795.0 126.091797 6677.0 126.127922 22031.0 128.106857 32311.0 130.06517 37912.0 133.064926 32419.0 134.095871 39512.0 135.080368 22726.0 135.104431 63601.0 136.07663 4636.0 136.112106 141026.0 138.091278 10680.0 138.127625 165748.0 139.039719 6504.0 140.106903 172609.0 142.065491 9252.0 142.122665 22624.0 144.080704 657564.0 146.09668 23318.0 148.11171 47843.0 152.107315 37632.0 154.064926 12507.0 154.122391 163715.0 156.080566 60828.0 156.138153 57918.0 158.095978 38773.0 162.090759 59180.0 163.07663 8068.0 164.10701 118636.0 165.091125 8625.0 166.12236 37324.0 167.07048 57334.0 167.09407 25811.0 168.080994 43758.0 169.075607 42808.0 170.096512 31809.0 171.091904 24857.0 174.091232 73832.0 176.1073 21767.0 177.091583 9855.0 178.123734 6157.0 180.080795 5867.0 180.102036 8236.0 182.060898 6882.0 182.097305 10035.0 182.116974 5681.0 183.091949 6664.0 184.074966 12470.0 184.098419 6954.0 185.107315 11897.0 186.091599 12077.0 187.099243 11175.0 188.106766 156518.0 189.114151 8685.0 190.122238 6502.0 192.101868 25371.0 193.087982 7114.0 194.079666 11024.0 194.097397 22754.0 194.117584 74890.0 196.076233 10560.0 197.107224 10770.0 198.091904 11714.0 198.128372 13014.0 200.106613 105319.0 201.11554 9032.0 202.08667 29817.0 202.122238 140268.0 202.142502 6188.0 206.117798 29391.0 208.077255 9677.0 208.133682 5649.0 209.106689 10664.0 210.091675 8175.0 210.112442 29109.0 211.100769 5885.0 211.123398 5723.0 212.071228 5148.0 212.106995 32153.0 212.128632 47400.0 214.086288 71617.0 214.122482 130927.0 216.102509 21960.0 216.138351 23956.0 221.107071 10149.0 222.090576 28536.0 222.112946 89485.0 223.123047 19826.0 224.106979 31410.0 224.127792 813850.0 225.138306 524492.0 226.122192 19824.0 226.144012 55714.0 228.101517 71769.0 228.139313 6610.0 230.117371 9185.0 233.287598 5320.0 235.123489 10287.0 236.144974 9014.0 237.139404 8411.0 238.085266 6704.0 238.122482 9219.0 238.146332 24611.0 240.101883 28924.0 240.138138 9289.0 242.117783 18839.0 246.112793 24958.0 249.138977 29803.0 250.120956 7757.0 251.154953 25199.0 252.10112 28169.0 252.130203 34166.0 254.118225 37363.0 254.150528 4555.0 258.111664 59238.0 259.119781 6935.0 260.127777 107516.0 261.140625 7530.0 262.12146 7430.0 262.148254 6576.0 263.153168 64636.0 264.13739 5646.0 265.140137 6004.0 265.169586 148711.0 266.143097 9503.0 267.152283 6690.0 267.184448 8241.0 269.16687 7932.0 270.113098 25452.0 272.126831 56587.0 274.143188 6874.0 277.168823 112776.0 279.151337 20915.0 279.185852 9410.0 280.129761 8426.0 281.163788 60482.0 282.137268 22470.0 283.180298 65184.0 284.12793 23807.0 291.15155 8913.0 292.166199 6470.0 293.164459 28140.0 294.184204 7150.0 295.180115 235993.0 296.128998 9119.0 296.192017 5686.0 297.124695 6975.0 303.148224 10810.0 304.156708 5897.0 305.164276 159024.0 305.202179 7764.0 307.181061 9561.0 308.164001 6810.0 310.144287 9087.0 319.17984 10545.0 321.162415 11652.0 321.196045 50545.0 323.174469 196514.0 327.149475 7987.0 329.164673 31249.0 331.180908 12408.0 333.159576 6163.0 335.175018 36758.0 337.190643 278753.0 339.149719 9608.0 339.202454 17367.0 341.166473 28078.0 343.139893 5806.0 343.181091 32483.0 347.174683 19843.0 349.189941 65101.0 351.168823 8524.0 352.191101 9905.0 353.185364 269555.0 355.201141 739516.0 357.156799 12793.0 361.188934 6632.0 363.207092 10814.0 365.186554 26731.0 367.202209 23108.0 369.158813 10652.0 369.21048 7432.0 371.177551 9396.0 377.189148 7490.0 379.201935 57234.0 381.21814 77149.0 389.187012 7076.0 393.217316 7689.0 395.232269 26584.0 399.22522 8103.0 401.191284 5623.0 407.202576 6193.0 409.209351 8047.0 411.227905 9385.0 413.244537 33743.0 450.252472 9780.0 452.277069 5791.0 457.243683 5709.0 462.252777 64893.0 464.271088 66232.0 467.215332 10493.0 469.232391 89266.0 478.250763 6451.0 480.265686 71631.0 482.282135 50481.0 483.250153 11530.0 490.249512 55373.0 492.267456 36093.0 508.261414 38366.0 510.276733 46572.0 522.274414 213721.0 524.290833 117785.0 527.243774 20360.0 540.286133 75597.0 541.258118 8667.0 542.30072 210400.0 649.372375 85825.0 673.372437 9737.0 680.349976 12242.0 691.380005 26889.0 719.383911 11389.0 733.393005 44928.0 751.406128 280971.0 752.408081 6476.0 793.41687 150486.0 805.46228 9491.0 811.427002 11931871.0 817.468506 12059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106660 PEPMASS=476.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="oxolan-2-ylmethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C1C(C(=O)OCC2CCCO2)=C(C)NC2=C1C(=O)CCC2 INCHI=InChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3 INCHIAUX=LJEOYORKUIBZCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106660 SCANS=4226 71.698036 3394.0 73.956703 3234.0 81.029243 3237.0 90.273003 3376.0 96.705643 3359.0 145.990158 3745.0 160.075836 3210.0 188.070404 38574.0 190.085236 7186.0 206.080704 988907.0 212.954224 46907.0 215.524536 4296.0 239.09317 6075.0 251.501251 4088.0 252.100327 11897.0 264.100403 6018.0 266.114868 3978.0 280.096771 27429.0 290.137726 1013349.0 294.111145 43544.0 302.987885 13937.0 314.016998 19265.0 318.013 5371.0 330.01178 96778.0 331.020844 35440.0 342.011444 96548.0 343.990692 203850.0 346.04068 7949.0 358.007751 8251.0 359.014038 106047.0 372.021698 12213.0 374.037537 6405776.0 392.038605 18907.0 476.105103 717582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106661 PEPMASS=474.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="oxolan-2-ylmethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C1C(C(=O)OCC2CCCO2)=C(C)NC2=C1C(=O)CCC2 INCHI=InChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3 INCHIAUX=LJEOYORKUIBZCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106661 SCANS=4227 60.549801 2775.0 78.918541 1324495.0 96.929268 39345.0 104.301498 3385.0 122.415718 2637.0 124.981651 3055.0 130.293594 2719.0 148.039993 5576.0 154.950302 3730.0 158.060928 19914.0 160.076904 4661.0 162.055664 4418.0 174.056 6244.0 184.960495 155856.0 203.058594 55743.0 223.046265 3331.0 228.950653 46101.0 235.04834 26380.0 288.124023 943536.0 339.999298 11505.0 372.024078 19264.0 391.087067 3650.0 445.826935 3201.0 474.091858 1092738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106662 PEPMASS=498.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="oxolan-2-ylmethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C1C(C(=O)OCC2CCCO2)=C(C)NC2=C1C(=O)CCC2 INCHI=InChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3 INCHIAUX=LJEOYORKUIBZCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106662 SCANS=4228 60.53825 2933.0 69.847992 3173.0 145.843567 3203.0 184.072968 24156.0 228.062927 31076.0 252.099915 3254.0 253.77153 3233.0 287.472748 3322.0 379.988922 3661.0 396.023834 4999.0 414.028168 25091.0 465.050995 5467.0 465.30899 3708.0 498.087463 8020769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106663 PEPMASS=520.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="oxolan-2-ylmethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C1C(C(=O)OCC2CCCO2)=C(C)NC2=C1C(=O)CCC2 INCHI=InChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3 INCHIAUX=LJEOYORKUIBZCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106663 SCANS=4229 56.92815 2407.0 64.990936 2411.0 66.938637 2318.0 78.918404 24255.0 82.412117 2498.0 98.129677 2647.0 123.927383 2515.0 157.994797 2547.0 167.411026 2543.0 197.487518 2778.0 233.131577 2495.0 239.390717 3494.0 257.655121 2463.0 288.123138 18281.0 474.090912 48702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106664 PEPMASS=346.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO6/c1-22-14-9-12(10-15(23-2)16(14)24-3)17(20)19-13-7-5-11(6-8-13)18(21)25-4/h5-10H,1-4H3,(H,19,20) INCHIAUX=IXKWTAAJCJAUIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106664 SCANS=4230 56.08432 3725.0 64.168892 4407.0 65.038933 7874.0 67.054367 4952.0 79.054604 33521.0 81.033684 9040.0 81.070099 47833.0 82.401657 4025.0 83.049812 5605.0 91.054298 19109.0 92.381859 4846.0 93.03331 8732.0 94.041351 6845.0 95.049202 7282.0 96.057243 5446.0 106.065269 13983.0 107.048843 16073.0 107.962784 3870.0 108.02063 5735.0 109.056252 6396.0 109.064789 177641.0 111.044067 19183.0 111.080406 7663.0 113.023109 8371.0 113.059334 5149.0 119.036507 5225.0 122.036087 20760.0 122.059959 60222.0 123.043877 17294.0 124.052002 38192.0 125.059776 8301.0 128.046677 21657.0 134.059555 30887.0 135.044037 15768.0 137.059616 177478.0 138.067429 305783.0 139.038956 100311.0 139.075287 115155.0 141.01799 20628.0 143.070435 5502.0 146.023544 139803.0 150.054794 279144.0 152.046448 81336.0 153.054871 51642.0 154.062332 5431890.0 154.556381 5518.0 156.041809 48617.0 163.049911 26556.0 169.0858 3921302.0 169.65448 4475.0 178.049713 840849.0 184.037292 4780.0 185.080658 14210.0 195.065048 3863034.0 196.06842 15210.0 210.112 8871.0 252.672333 4059.0 270.110443 6504.0 287.117279 8456.0 314.102417 21146.0 331.104065 9338.0 346.127838 8287958.0 347.791351 4887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106665 PEPMASS=344.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO6/c1-22-14-9-12(10-15(23-2)16(14)24-3)17(20)19-13-7-5-11(6-8-13)18(21)25-4/h5-10H,1-4H3,(H,19,20) INCHIAUX=IXKWTAAJCJAUIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106665 SCANS=4231 50.022129 3069.0 64.742104 2611.0 81.034119 3775.0 86.25174 3209.0 95.013847 4130.0 104.308594 3434.0 109.029099 18041.0 120.008698 3287.0 135.032486 54856.0 137.024368 79289.0 150.055435 4440.0 153.019073 7053.0 155.034866 5821.0 157.997162 3285.0 259.047974 27298.0 270.042053 24750.0 284.055939 6365.0 285.06665 4808.0 286.071594 25171.0 296.057098 59292.0 298.069733 26077.0 299.043457 140996.0 300.087646 60939.0 313.060059 71836.0 314.067108 1640334.0 328.082428 260638.0 329.044678 8006.0 329.090454 506237.0 344.114075 4677313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106666 PEPMASS=380.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO6/c1-22-14-9-12(10-15(23-2)16(14)24-3)17(20)19-13-7-5-11(6-8-13)18(21)25-4/h5-10H,1-4H3,(H,19,20) INCHIAUX=IXKWTAAJCJAUIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106666 SCANS=4232 65.279907 2363.0 67.265633 2182.0 73.967033 2853.0 102.355827 3206.0 158.393127 2286.0 174.956421 3460.0 175.959778 5152.0 237.701736 2577.0 249.129547 2507.0 314.067627 47997.0 328.082886 13494.0 329.089172 22730.0 344.113983 259001.0 380.214081 15979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106667 PEPMASS=368.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO6/c1-22-14-9-12(10-15(23-2)16(14)24-3)17(20)19-13-7-5-11(6-8-13)18(21)25-4/h5-10H,1-4H3,(H,19,20) INCHIAUX=IXKWTAAJCJAUIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106667 SCANS=4233 51.49815 2396.0 54.691479 2460.0 58.69664 2525.0 77.420181 2774.0 113.732231 2669.0 118.653847 2512.0 122.939049 2154.0 188.462112 2298.0 250.162781 2491.0 368.10968 435050.0 386.119965 17310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106668 PEPMASS=414.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(3-carbazol-9-yl-2-hydroxypropyl)piperazinyl phenyl ketone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1 INCHI=InChI=1S/C26H27N3O2/c30-21(18-27-14-16-28(17-15-27)26(31)20-8-2-1-3-9-20)19-29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29/h1-13,21,30H,14-19H2 INCHIAUX=RUTWJFHUJLHOGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106668 SCANS=4234 50.015499 8573.0 51.023491 22612.0 53.03904 50750.0 56.04987 26620.0 58.065609 10681.0 70.065308 37276.0 77.038757 34649.0 81.033508 26899.0 82.065308 42122.0 83.060699 20957.0 84.063171 5777.0 84.068314 68803.0 84.081047 6593.0 85.07579 18537.0 87.087044 5125.0 87.091827 85608.0 95.049149 88179.0 97.075897 33777.0 99.091682 162984.0 100.075653 32236.0 104.754387 4393.0 105.033417 7020262.0 123.0914 10466.0 125.107162 204474.0 139.253448 5022.0 141.101929 10651.0 143.117493 6450.0 148.07547 560926.0 149.059464 18344.0 167.072922 17644.0 174.091125 761736.0 176.106979 6420.0 180.080521 3276257.0 182.094666 5404.0 191.072327 28914.0 191.115402 15664.0 194.097015 6097.0 203.117538 204906.0 204.080429 10066.0 206.096146 1408194.0 224.106567 103152.0 229.131973 7223.0 247.143478 364888.0 249.138077 8779.0 267.147919 55647.0 284.106659 22006.0 290.162689 5030.0 292.180359 174269.0 308.174469 70500.0 310.121277 5718.0 328.131439 7037.0 353.166901 5968.0 371.174438 498980.0 396.207733 70118.0 412.034149 10064.0 414.216644 20127344.0 416.413116 18873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106669 PEPMASS=436.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(3-carbazol-9-yl-2-hydroxypropyl)piperazinyl phenyl ketone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1 INCHI=InChI=1S/C26H27N3O2/c30-21(18-27-14-16-28(17-15-27)26(31)20-8-2-1-3-9-20)19-29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29/h1-13,21,30H,14-19H2 INCHIAUX=RUTWJFHUJLHOGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106669 SCANS=4235 60.30743 2840.0 71.752991 3426.0 72.03125 2759.0 118.644653 3021.0 119.058006 2909.0 177.127396 3301.0 216.499405 3099.0 247.789978 2801.0 284.374084 2981.0 436.198883 3938650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106670 PEPMASS=458.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-(3-carbazol-9-yl-2-hydroxypropyl)piperazinyl phenyl ketone CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1 INCHI=InChI=1S/C26H27N3O2/c30-21(18-27-14-16-28(17-15-27)26(31)20-8-2-1-3-9-20)19-29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29/h1-13,21,30H,14-19H2 INCHIAUX=RUTWJFHUJLHOGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106670 SCANS=4236 50.380951 2227.0 53.048 2198.0 53.793411 2200.0 72.273064 2093.0 73.957047 2278.0 76.60968 2131.0 82.403343 3156.0 92.384277 2171.0 110.459557 2699.0 136.211411 2321.0 210.013474 9760.0 266.981201 2910.0 278.729218 2620.0 324.044373 2563.0 436.964111 2891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106671 PEPMASS=448.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-(3-carbazol-9-yl-2-hydroxypropyl)piperazinyl phenyl ketone CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1 INCHI=InChI=1S/C26H27N3O2/c30-21(18-27-14-16-28(17-15-27)26(31)20-8-2-1-3-9-20)19-29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29/h1-13,21,30H,14-19H2 INCHIAUX=RUTWJFHUJLHOGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106671 SCANS=4237 50.83976 2549.0 55.159431 2596.0 58.044029 2231.0 71.961853 2527.0 73.952957 3062.0 74.220757 2344.0 74.944847 2400.0 260.441589 2586.0 313.748871 2389.0 338.728363 2647.0 448.180939 2567.0 450.74057 3106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106672 PEPMASS=390.204 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vinorelbine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2 INCHI=InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1 INCHIAUX=GBABOYUKABKIAF-IELIFDKJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106672 SCANS=4238 55.054829 39067.0 65.039574 22689.0 67.054588 44106.0 69.057709 39606.0 69.070351 91265.0 72.498047 23288.0 76.798271 23275.0 79.054237 56519.0 80.049828 38845.0 80.216721 23930.0 80.566643 22310.0 81.069977 33160.0 82.065399 35640.0 82.393707 26643.0 83.049316 96296.0 84.080963 3401640.0 85.084251 49301.0 91.054092 35415.0 93.057137 327791.0 93.070084 168116.0 94.065353 244718.0 95.085388 104568.0 96.080299 93726.0 98.096336 904237.0 105.06958 140353.0 106.065102 42270.0 107.072723 377060.0 107.085518 61927.0 108.080963 271762.0 108.981018 24432.0 110.096771 36632.0 111.80426 24717.0 118.256538 25882.0 119.03643 304933.0 121.088341 292307.0 122.096329 38634356.0 123.099777 1295552.0 124.111923 413238.0 130.064987 174560.0 132.080856 229050.0 133.052643 54372.0 133.064529 193145.0 134.059937 122688.0 134.095795 37347.0 135.104446 25110.0 136.111908 88674.0 144.080673 124795.0 148.075287 55015.0 150.091278 296308.0 151.075348 60513.0 157.960632 26617.0 158.083755 29676.0 160.074707 34399.0 162.091095 129206.0 167.070465 391689.0 168.080765 40822.0 168.100571 32447.0 170.059341 114046.0 172.076141 51501.0 174.090836 312247.0 175.0979 29058.0 177.086166 149722.0 179.057343 221024.0 180.080444 93607.0 182.09668 39784.0 183.085983 162822.0 186.089951 76362.0 187.09906 58303.0 188.106842 977259.0 189.111313 103005.0 190.089218 37752.0 190.107788 200665.0 190.607025 28609.0 193.072205 96090.0 194.060135 263044.0 194.080963 196621.0 198.09108 458032.0 198.127274 36918.0 199.098572 43040.0 200.10675 114681.0 202.087158 48329.0 202.122406 42606.0 207.092972 53282.0 208.075348 36242.0 210.110535 341009.0 210.612808 33661.0 211.116074 124178.0 212.108093 34367.0 214.085876 372143.0 217.116028 97147.0 220.103592 375508.0 222.111267 243017.0 225.630005 43468.0 226.086273 137586.0 228.101257 129301.0 232.096405 45206.0 234.124756 45243.0 238.086273 190935.0 239.077835 39271.0 239.153137 49728.0 240.101395 172952.0 241.127304 683515.0 241.630264 101133.0 247.126343 62759.0 248.633545 39502.0 251.627701 35261.0 252.101364 55097.0 255.6409 1111232.0 256.142639 188205.0 258.112518 441505.0 260.128052 405638.0 262.12265 163562.0 264.647461 104235.0 272.128204 270679.0 273.649078 37549.0 278.640808 26556.0 280.13385 46061.0 281.639008 49030.0 288.657867 42906.0 291.148102 47244.0 294.14917 132828.0 294.657013 349822.0 295.157623 41017.0 300.123718 59991.0 303.659119 62215.0 306.149597 31242.0 308.654877 108432.0 309.17688 171730.0 311.648163 328667.0 315.147949 99735.0 315.668976 121048.0 319.183014 37305.0 320.659485 30441.0 323.1745 619204.0 324.177032 31015.0 324.667145 2221729.0 325.169403 368115.0 327.148804 44675.0 328.657623 31095.0 329.164185 482920.0 329.663788 31585.0 330.180328 480874.0 330.687469 38787.0 331.182465 214209.0 337.190155 35609.0 339.188232 385856.0 339.689941 40532.0 341.659058 392130.0 342.135834 111991.0 344.179718 176680.0 345.678864 572638.0 346.183197 112212.0 347.171753 182594.0 351.188843 59781.0 351.681915 181346.0 353.162292 81866.0 354.677948 56930.0 355.198456 31800.0 357.158905 3201291.0 358.16272 288016.0 359.174896 144957.0 360.193054 6695288.0 360.694763 1502429.0 366.68338 34642.0 367.180756 125270.0 369.198425 590198.0 369.699738 172442.0 375.175171 84421.0 375.689941 723336.0 376.1922 186411.0 379.199554 145566.0 381.198578 472686.0 381.692993 356463.0 382.19043 49479.0 389.185028 986177.0 389.699432 219988.0 390.203491 29467482.0 390.704956 7007068.0 395.178955 40391.0 397.211945 341878.0 407.19635 168505.0 407.300964 29933.0 413.185303 100970.0 421.22287 27559.0 427.204163 560823.0 457.233063 626079.0 458.236816 51266.0 467.217896 294895.0 478.247955 39959.0 481.244293 44653.0 484.2612 30139.0 498.274109 41549.0 506.24704 35052.0 510.275208 145853.0 538.267761 136199.0 541.258667 31679.0 548.2547 116277.0 549.93158 28283.0 566.263855 550449.0 567.265869 46010.0 598.289307 1190440.0 599.296021 199591.0 608.271667 49617.0 626.285095 3571024.0 627.289429 613736.0 636.304016 141211.0 640.299011 61139.0 658.311401 9947336.0 659.315063 1955002.0 696.326172 576468.0 697.33136 43169.0 735.645203 30451.0 750.367615 34325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106673 PEPMASS=779.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vinorelbine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2 INCHI=InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1 INCHIAUX=GBABOYUKABKIAF-IELIFDKJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106673 SCANS=4239 56.271351 4456.0 73.954948 4752.0 84.08091 26220.0 88.33889 3754.0 93.057587 7966.0 93.069901 16792.0 94.065407 4607.0 98.096222 8425.0 104.285812 5992.0 104.741112 4156.0 107.072884 14780.0 108.080727 23216.0 110.096481 32539.0 121.088676 9373.0 122.096268 679422.0 124.112091 16101.0 130.065262 6803.0 133.064545 7759.0 134.060349 3783.0 134.096176 5405.0 136.112305 14758.0 144.080399 22351.0 151.669205 4480.0 154.064987 9184.0 156.080063 5541.0 162.090927 20411.0 167.06987 25170.0 170.06073 4914.0 172.075256 4305.0 174.090866 6834.0 188.106323 77972.0 192.101227 17981.0 193.087006 4771.0 194.080978 8923.0 197.133606 4044.0 198.090775 30486.0 200.10672 45640.0 202.087234 14000.0 202.122208 27668.0 212.106506 8166.0 214.085999 132028.0 220.077469 4449.0 222.112381 25763.0 224.128357 25102.0 228.10231 6913.0 237.137512 5088.0 240.100891 77333.0 252.100327 6823.0 258.112488 89902.0 260.128723 38985.0 263.153778 68436.0 272.129425 30721.0 291.148254 85948.0 303.36969 4884.0 304.156219 8261.0 311.155151 6526.0 312.158844 8620.0 314.139587 5189.0 317.162903 5515.0 319.180206 42432.0 321.158691 6153.0 323.174591 280412.0 325.132843 16495.0 327.150452 5849.0 328.155701 5678.0 329.1633 39983.0 331.142029 4920.0 331.180878 5506.0 347.173584 39106.0 355.143738 7702.0 357.108917 6965.0 357.158813 179125.0 359.173065 4660.0 365.184631 4918.0 367.182129 8585.0 377.185547 5615.0 379.202118 79660.0 389.184479 82587.0 397.212494 17983.0 407.196594 9662.0 427.20163 9424.0 457.231995 227813.0 467.215302 31130.0 469.232147 76077.0 478.25412 4583.0 486.274902 18078.0 510.274689 40064.0 512.289795 4606.0 527.238464 17640.0 538.270142 4989.0 566.266296 9089.0 576.304932 9554.0 588.3078 7174.0 598.290344 49496.0 617.347473 55893.0 626.285339 72015.0 636.306641 5290.0 648.327148 85355.0 658.310791 318807.0 696.326416 46802.0 701.360596 6613.0 719.379456 46979.0 761.391113 8218.0 779.399658 2754630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106674 PEPMASS=396.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-2-({[2,4,6-tris(methylethyl)phenyl]sulfonyl}amino)pentanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)O INCHI=InChI=1S/C21H35NO4S/c1-12(2)9-19(21(23)24)22-27(25,26)20-17(14(5)6)10-16(13(3)4)11-18(20)15(7)8/h10-15,19,22H,9H2,1-8H3,(H,23,24) INCHIAUX=ZVPZROOPCVBCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106674 SCANS=4240 58.80579 2480.0 63.962059 96406.0 64.969627 14774.0 81.415749 3124.0 90.933357 3396.0 92.388718 3663.0 148.043671 3415.0 192.927933 5103.0 230.952515 2886.0 267.142212 653874.0 282.153015 372564.0 385.021851 2829.0 396.221191 2767152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106675 PEPMASS=398.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-2-({[2,4,6-tris(methylethyl)phenyl]sulfonyl}amino)pentanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)O INCHI=InChI=1S/C21H35NO4S/c1-12(2)9-19(21(23)24)22-27(25,26)20-17(14(5)6)10-16(13(3)4)11-18(20)15(7)8/h10-15,19,22H,9H2,1-8H3,(H,23,24) INCHIAUX=ZVPZROOPCVBCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106675 SCANS=4241 59.04966 20312.0 61.81068 2893.0 66.744537 2870.0 80.37854 2466.0 82.398567 2361.0 86.096687 1092987.0 91.054359 6294.0 94.720978 2564.0 105.070007 4629.0 119.08551 5083.0 133.101517 3869.0 135.026657 3138.0 137.04187 18923.0 147.117294 2558.0 149.042145 32440.0 151.057602 10762.0 161.041733 20451.0 163.148178 16768.0 164.896347 3002.0 165.03743 14076.0 175.058289 2765.0 175.148453 13046.0 179.088791 16774.0 179.143631 5281.0 189.073074 61078.0 189.090927 3649.0 203.179459 24465.0 205.194962 19144.0 217.104858 13011.0 221.136566 4440.0 225.093658 3801.0 231.119675 2904.0 232.127899 47940.0 249.131042 47897.0 267.141052 365705.0 310.182373 63626.0 352.230377 36099.0 356.187775 19767.0 357.146332 6092.0 383.3237 3727.0 398.238647 11621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106676 PEPMASS=420.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-2-({[2,4,6-tris(methylethyl)phenyl]sulfonyl}amino)pentanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)O INCHI=InChI=1S/C21H35NO4S/c1-12(2)9-19(21(23)24)22-27(25,26)20-17(14(5)6)10-16(13(3)4)11-18(20)15(7)8/h10-15,19,22H,9H2,1-8H3,(H,23,24) INCHIAUX=ZVPZROOPCVBCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106676 SCANS=4242 52.355209 3140.0 55.35466 2640.0 66.305748 2795.0 73.95063 3004.0 76.311157 2808.0 78.736763 2881.0 82.396027 4086.0 90.755943 2632.0 108.078522 6436.0 109.116386 3072.0 112.708717 3073.0 121.678421 3184.0 129.292236 3059.0 136.207565 4564.0 207.281982 3596.0 216.030487 5567.0 227.176132 3559.0 337.380157 3293.0 420.217407 5004246.0 438.225891 7301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106677 PEPMASS=793.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-2-({[2,4,6-tris(methylethyl)phenyl]sulfonyl}amino)pentanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)O INCHI=InChI=1S/C21H35NO4S/c1-12(2)9-19(21(23)24)22-27(25,26)20-17(14(5)6)10-16(13(3)4)11-18(20)15(7)8/h10-15,19,22H,9H2,1-8H3,(H,23,24) INCHIAUX=ZVPZROOPCVBCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106677 SCANS=4243 63.962002 65073.0 64.969711 23161.0 80.222099 3810.0 82.8843 3276.0 99.907227 3802.0 104.296928 4836.0 112.985367 5242.0 136.227341 4828.0 178.301895 3756.0 207.586212 22385.0 267.142334 720744.0 272.7742 3895.0 282.153259 326954.0 304.871552 3970.0 384.939789 5911.0 396.221313 3493071.0 534.490051 3866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106678 PEPMASS=486.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(6,7-dimethoxy(2-1,2,3,4-tetrahydroisoquinolyl))-2-oxoethylthio]-4-phenyl -5,6,7-trihydrocyclopenta[1,2-b]pyridine-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(c(-c4ccccc4)c1C#N)CCC3)CC2 INCHI=InChI=1S/C28H27N3O3S/c1-33-24-13-19-11-12-31(16-20(19)14-25(24)34-2)26(32)17-35-28-22(15-29)27(18-7-4-3-5-8-18)21-9-6-10-23(21)30-28/h3-5,7-8,13-14H,6,9-12,16-17H2,1-2H3 INCHIAUX=HXKQKEQCNBMZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106678 SCANS=4244 58.560299 3526.0 62.821171 3212.0 115.696114 2854.0 117.861259 3322.0 131.928116 3439.0 165.090286 13692.0 177.025345 3338.0 177.091324 5742.0 192.100845 5071.0 194.116974 94916.0 208.108871 21055.0 237.047592 17315.0 238.068024 28260.0 263.063416 13829.0 264.070465 12899.0 265.078644 2476834.0 293.073395 5722657.0 486.183411 928312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106679 PEPMASS=508.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(6,7-dimethoxy(2-1,2,3,4-tetrahydroisoquinolyl))-2-oxoethylthio]-4-phenyl -5,6,7-trihydrocyclopenta[1,2-b]pyridine-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(c(-c4ccccc4)c1C#N)CCC3)CC2 INCHI=InChI=1S/C28H27N3O3S/c1-33-24-13-19-11-12-31(16-20(19)14-25(24)34-2)26(32)17-35-28-22(15-29)27(18-7-4-3-5-8-18)21-9-6-10-23(21)30-28/h3-5,7-8,13-14H,6,9-12,16-17H2,1-2H3 INCHIAUX=HXKQKEQCNBMZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106679 SCANS=4245 66.753769 3681.0 88.070923 3157.0 92.391907 5164.0 104.306931 3235.0 109.830544 3262.0 130.587921 3166.0 136.229584 3728.0 207.586533 3763.0 216.099609 3704.0 223.646103 3288.0 242.078598 6895.0 243.089081 19076.0 268.379333 4049.0 275.062531 5030.0 287.061676 18265.0 486.99942 4070.0 487.092834 3446.0 492.140137 6478.0 505.212585 5802.0 508.165527 6964953.0 511.140564 4947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106680 PEPMASS=172.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetylisoleucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=JDTWZSUNGHMMJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106680 SCANS=4246 58.02948 14642.0 61.988049 2499.0 68.209686 2243.0 73.957916 2124.0 97.93119 4414.0 103.920593 2813.0 113.927116 3828.0 118.652817 2265.0 128.108215 96983.0 128.119064 3282.0 128.878601 3962.0 130.087418 1205979.0 136.211838 3451.0 144.003372 2542.0 154.945724 2769.0 172.097977 484344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106681 PEPMASS=174.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetylisoleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=JDTWZSUNGHMMJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106681 SCANS=4247 60.044941 25247.0 66.107826 2788.0 69.070259 81083.0 69.074333 4034.0 70.22654 2307.0 72.044769 21257.0 72.081207 11060.0 84.959457 3285.0 86.096649 2607787.0 89.940819 2558.0 104.981789 2778.0 112.400497 2748.0 118.64827 3709.0 128.106949 1488303.0 130.519073 3895.0 130.966187 15708.0 131.929733 2921.0 132.101852 539912.0 132.930725 4389.0 139.524017 3440.0 148.977036 30212.0 150.014404 3709.0 150.94194 13843.0 150.972992 13036.0 156.101547 24890.0 171.992371 3421.0 174.054276 2516.0 174.092056 38426.0 174.111877 14712.0 174.126831 43970.0 174.197113 2532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106682 PEPMASS=196.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetylisoleucine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=JDTWZSUNGHMMJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106682 SCANS=4248 51.940418 12422.0 52.062439 2440.0 53.376518 2047.0 55.156979 2777.0 57.070469 2177.0 57.590439 2623.0 66.740952 3237.0 67.935341 2777.0 68.943024 3576.0 69.68499 1910.0 72.937309 12772.0 83.929916 47622.0 84.937767 11495.0 90.947769 9523.0 92.269119 2228.0 93.477333 2446.0 98.096588 4744.0 101.940147 14413.0 102.947983 23307.0 108.078217 15732.0 113.940033 13029.0 113.963623 116450.0 117.935097 24506.0 118.94294 46720.0 119.950783 41415.0 120.958946 2474.0 125.964027 97282.0 126.935143 4236.0 126.971947 4727.0 131.950592 51851.0 131.974045 69869.0 140.950882 37076.0 141.958725 3382.0 142.966446 16421.0 143.974411 32337.0 146.973816 4292.0 149.961365 47726.0 149.984741 10198.0 153.958786 5324.0 154.967056 38103.0 154.989746 22265.0 155.974304 8874.0 166.990356 3811.0 167.971283 4415.0 172.960159 4035.0 172.977264 125707.0 173.000504 39399.0 178.990219 11539.0 179.126328 3423.0 179.142059 18338.0 185.383011 2767.0 190.987045 18419.0 196.094177 793744.0 234.706909 2246.0 266.961121 2472.0 370.909302 2546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106683 PEPMASS=345.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetylisoleucine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=JDTWZSUNGHMMJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106683 SCANS=4249 53.206009 2453.0 54.691109 2549.0 58.029388 3587.0 64.040771 2518.0 74.180817 2238.0 80.328522 2686.0 107.36702 2568.0 115.91333 2638.0 127.870956 2907.0 128.108322 24261.0 128.87822 11742.0 130.087387 355451.0 157.171143 2998.0 159.860214 70567.0 172.098053 1580159.0 172.867752 13552.0 254.969269 12697.0 261.994629 3874.0 263.991486 2910.0 298.959381 25772.0 299.967041 11263.0 321.279663 2821.0 344.963257 15068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106684 PEPMASS=312.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 INCHI=InChI=1S/C17H15NO5/c1-21-13-6-10(7-14(8-13)22-2)16(19)18-12-3-4-15-11(5-12)9-23-17(15)20/h3-8H,9H2,1-2H3,(H,18,19) INCHIAUX=SXTYNPOTSCEKAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106684 SCANS=4250 66.775597 3499.0 70.492271 1976.0 73.989998 2561.0 82.439049 2929.0 84.213943 2364.0 84.712646 2145.0 92.423286 3641.0 95.01339 3984.0 95.370049 1934.0 104.336617 2571.0 118.711891 2478.0 124.328613 2200.0 136.264328 2143.0 136.276245 3814.0 158.046844 2843.0 175.958755 11253.0 217.68811 2636.0 229.209839 2307.0 260.060822 2392.0 268.097412 19405.0 297.064514 27242.0 312.087555 279260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106685 PEPMASS=314.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 INCHI=InChI=1S/C17H15NO5/c1-21-13-6-10(7-14(8-13)22-2)16(19)18-12-3-4-15-11(5-12)9-23-17(15)20/h3-8H,9H2,1-2H3,(H,18,19) INCHIAUX=SXTYNPOTSCEKAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106685 SCANS=4251 56.38525 3104.0 56.41497 3101.0 61.4716 2844.0 64.930397 2833.0 79.0541 3597.0 91.05423 4476.0 94.040916 5080.0 95.049187 14971.0 109.06488 5397.0 122.03598 31642.0 124.051567 102833.0 125.059563 7693.0 131.800812 3259.0 132.044296 7303.0 135.044205 4325.0 136.274719 3340.0 137.059174 13362.0 139.075058 280561.0 148.039124 15134.0 151.038712 696792.0 155.069946 296145.0 155.084702 6643.0 164.070648 19643.0 165.054398 2323742.0 166.05806 3738.0 176.033844 108047.0 202.149048 3365.0 212.914841 5553.0 255.086609 4105.0 267.929474 3832.0 270.112183 6444.0 296.090393 40198.0 314.101349 5811345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106686 PEPMASS=348.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 INCHI=InChI=1S/C17H15NO5/c1-21-13-6-10(7-14(8-13)22-2)16(19)18-12-3-4-15-11(5-12)9-23-17(15)20/h3-8H,9H2,1-2H3,(H,18,19) INCHIAUX=SXTYNPOTSCEKAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106686 SCANS=4252 58.029308 35992.0 70.029442 136152.0 73.040382 513906.0 86.024483 24375.0 97.040588 277079.0 98.024384 6983.0 113.035393 4796.0 115.051224 4633645.0 128.181259 3518.0 142.065918 15415.0 177.103363 460717.0 181.318176 4039.0 182.659668 3527.0 185.071732 33876.0 197.071808 19183.0 201.103775 14608.0 202.09729 6539.0 209.746979 7337.0 209.76973 6777.0 217.098145 36544.0 219.113922 1194537.0 232.426727 4469.0 244.109131 418199.0 289.134705 133477.0 297.06427 49306.0 306.160004 63908.0 312.087708 1232487.0 348.171844 8074631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106687 PEPMASS=336.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 INCHI=InChI=1S/C17H15NO5/c1-21-13-6-10(7-14(8-13)22-2)16(19)18-12-3-4-15-11(5-12)9-23-17(15)20/h3-8H,9H2,1-2H3,(H,18,19) INCHIAUX=SXTYNPOTSCEKAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106687 SCANS=4253 50.49424 2461.0 52.451149 2023.0 62.71529 2887.0 68.61673 2281.0 74.460747 2178.0 82.441841 2479.0 88.508263 2174.0 105.06974 44397.0 125.302856 2200.0 130.064774 2374.0 146.059814 8701.0 148.533432 2144.0 150.424561 2272.0 216.137421 2703.0 277.132965 115407.0 336.083344 170335.0 336.168915 40405.0 354.093262 15111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106688 PEPMASS=377.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxy(2-naphthyl))-N-[4-(morpholin-4-ylmethyl)phenyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccccc2cc1C(=O)Nc1ccc(CN2CCOCC2)cc1 INCHI=InChI=1S/C23H24N2O3/c1-27-22-15-19-5-3-2-4-18(19)14-21(22)23(26)24-20-8-6-17(7-9-20)16-25-10-12-28-13-11-25/h2-9,14-15H,10-13,16H2,1H3,(H,24,26) INCHIAUX=CBFCUSQKTDQXKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106688 SCANS=4254 57.19986 4210.0 60.27438 3764.0 66.745598 3497.0 92.3825 3803.0 95.255821 3655.0 104.288818 3989.0 107.049217 14737.0 114.046997 5184.0 124.261093 4025.0 126.047073 4050.0 127.04554 4840.0 127.055328 23155.0 129.069992 7991.0 136.218536 4017.0 142.041519 4574.0 170.037338 4228.0 185.059479 8824216.0 275.094635 4151.0 290.116913 8002167.0 348.658142 3479.0 377.185516 75325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106689 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxy(2-naphthyl))-N-[4-(morpholin-4-ylmethyl)phenyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccccc2cc1C(=O)Nc1ccc(CN2CCOCC2)cc1 INCHI=InChI=1S/C23H24N2O3/c1-27-22-15-19-5-3-2-4-18(19)14-21(22)23(26)24-20-8-6-17(7-9-20)16-25-10-12-28-13-11-25/h2-9,14-15H,10-13,16H2,1H3,(H,24,26) INCHIAUX=CBFCUSQKTDQXKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106689 SCANS=4255 58.652592 2325.0 62.089951 2388.0 63.634769 2703.0 71.346062 2680.0 73.320992 2700.0 80.227676 2751.0 82.403023 3431.0 94.012901 3017.0 135.904373 3231.0 343.15329 3219.0 399.167511 3707608.0 417.177765 59052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106690 PEPMASS=225.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FLAVANONE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2ccccc21 INCHI=InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 INCHIAUX=ZONYXWQDUYMKFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106690 SCANS=4256 51.45763 3707.0 55.175282 3114.0 65.038918 31053.0 66.73587 3472.0 73.948189 3772.0 77.039017 6890.0 79.006882 3601.0 79.021584 4477.0 79.054619 25497.0 91.054428 54829.0 93.033577 30504.0 95.049232 180120.0 103.054153 264111.0 104.27755 3976.0 105.033463 208843.0 105.041557 6806.0 105.069763 59525.0 107.049179 84880.0 111.043922 15579.0 119.049171 101260.0 121.028412 5348087.0 131.049164 1645043.0 139.039047 60705.0 140.38858 3999.0 147.044022 1173916.0 154.077377 4818.0 155.086273 6637.0 156.976059 6625.0 160.988083 5588.0 165.006073 12995.0 165.069077 25875.0 169.101135 23523.0 178.077698 62521.0 178.957291 4836.0 178.977829 6484.0 179.085449 1265920.0 182.071808 14665.0 183.07988 108167.0 197.095993 170337.0 201.972153 24739.0 201.993744 16208.0 207.080322 1073126.0 210.067413 2051806.0 224.082733 4168.0 225.09082 10353390.0 227.040543 5294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106691 PEPMASS=225.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FLAVANONE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2ccccc21 INCHI=InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 INCHIAUX=ZONYXWQDUYMKFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106691 SCANS=4257 51.448639 2911.0 58.378769 2628.0 65.039078 6130.0 73.942467 3094.0 79.054413 4062.0 82.384804 2651.0 89.347801 3219.0 90.817207 2494.0 91.054489 16922.0 93.033798 12361.0 95.04911 49450.0 101.950012 5345.0 103.054176 67291.0 104.270477 2889.0 105.033463 54374.0 105.069794 20279.0 107.049202 18381.0 119.049133 28485.0 121.028412 1520117.0 123.044067 3364.0 131.049133 454796.0 139.038986 11465.0 147.044006 321141.0 154.958694 5590.0 155.974625 3542.0 156.975159 4936.0 165.070099 5841.0 166.065186 11577.0 178.078308 15027.0 178.957962 5883.0 178.978195 5296.0 179.085464 345106.0 181.548706 2894.0 182.069992 2874.0 183.079041 17181.0 183.092468 19426.0 193.099152 2788.0 197.096024 43063.0 200.972107 4986.0 201.972717 37501.0 201.994019 17933.0 207.080322 277277.0 210.067444 573442.0 223.156387 2820.0 225.090897 2772781.0 225.139496 84185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106692 PEPMASS=380.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C20H17N3O3S/c1-12-17(21-19(26-12)13-7-9-14(25-2)10-8-13)11-27-20-22-16-6-4-3-5-15(16)18(24)23-20/h3-10H,11H2,1-2H3,(H,22,23,24) INCHIAUX=KTOSPVKPMBOSMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106692 SCANS=4258 52.730881 3072.0 56.555538 2815.0 57.389919 2888.0 85.118317 3023.0 133.064316 5751.0 134.060089 509303.0 140.867813 2960.0 159.130386 3314.0 193.944504 2871.0 201.325165 3325.0 201.346451 12746.0 202.086334 6289864.0 202.830887 9824.0 243.11293 25461.0 315.651398 3443.0 318.046753 6446.0 327.052643 6426.0 336.057312 17463.0 338.559692 4443.0 345.061432 5546.0 347.565399 7548.0 380.106262 196703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106693 PEPMASS=402.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C20H17N3O3S/c1-12-17(21-19(26-12)13-7-9-14(25-2)10-8-13)11-27-20-22-16-6-4-3-5-15(16)18(24)23-20/h3-10H,11H2,1-2H3,(H,22,23,24) INCHIAUX=KTOSPVKPMBOSMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106693 SCANS=4259 60.356312 3439.0 69.03344 4622.0 74.383461 2791.0 84.960297 4021.0 104.274193 4073.0 111.107277 3658.0 133.06517 5379.0 134.059982 555266.0 147.64975 3639.0 157.949158 3267.0 201.009308 292202.0 201.346008 5434.0 202.086197 4903069.0 202.83165 5389.0 224.068695 4918.0 264.464905 3732.0 356.100311 20138.0 382.022888 5822.0 387.06488 5311.0 399.963074 4567.0 400.020905 15028.0 402.08783 10721662.0 404.176849 12381.0 404.229279 4316.0 425.622437 3821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106694 PEPMASS=378.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C20H17N3O3S/c1-12-17(21-19(26-12)13-7-9-14(25-2)10-8-13)11-27-20-22-16-6-4-3-5-15(16)18(24)23-20/h3-10H,11H2,1-2H3,(H,22,23,24) INCHIAUX=KTOSPVKPMBOSMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106694 SCANS=4260 56.740669 2791.0 57.97517 495608.0 66.746033 4197.0 71.797073 3423.0 73.958122 4897.0 92.38163 3411.0 116.038078 14535.0 136.21666 3301.0 145.040375 24434.0 176.005051 61379.0 177.012985 6719363.0 210.068024 3915.0 236.047485 17063.0 243.047638 42568.0 300.077454 3722.0 328.072235 4628.0 344.104828 39603.0 363.071869 6911.0 378.092194 3744365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106695 PEPMASS=345.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',3,4',6'-tetramethoxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ INCHIAUX=BAHHZVVNFAOLAZ-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106695 SCANS=4261 63.562752 5009.0 78.562897 3109.0 89.038437 5175.0 91.158241 3463.0 97.064613 48721.0 104.254021 4297.0 104.261414 4394.0 109.064827 24765.0 117.033508 58090.0 123.714493 3740.0 125.060219 3749.0 128.523132 3668.0 135.044098 14860.0 136.176926 4287.0 137.02327 5083.0 137.059723 40897.0 145.02829 729889.0 149.059906 36113.0 151.038361 9004.0 152.046371 31371.0 153.054626 8271.0 163.039047 15832.0 165.054367 7283.0 165.090118 4670.0 167.06987 25095.0 177.054474 1475710.0 180.041412 165618.0 181.085846 4290.0 185.348129 5363.0 186.053345 7688.0 193.085022 15150.0 195.065033 9614141.0 198.051651 27257.0 303.122467 41858.0 327.086029 11039.0 327.122803 61952.0 329.102234 16690.0 330.10733 34784.0 343.48175 5001.0 345.132629 11867695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106696 PEPMASS=367.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',3,4',6'-tetramethoxychalcone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ INCHIAUX=BAHHZVVNFAOLAZ-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106696 SCANS=4262 52.01754 2981.0 56.514511 3084.0 63.557152 3168.0 68.653961 3118.0 73.942261 2741.0 76.278877 3265.0 99.429237 3478.0 101.002007 3286.0 136.1828 3232.0 257.671295 3339.0 352.089355 31653.0 366.162415 4005.0 367.114685 10528486.0 368.933655 13268.0 385.126129 33884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106697 PEPMASS=344.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',3,4',6'-tetramethoxychalcone CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ INCHIAUX=BAHHZVVNFAOLAZ-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106697 SCANS=4263 67.045258 2712.0 82.392143 3207.0 91.391586 2592.0 98.440323 2709.0 104.276176 2859.0 121.028397 27343.0 157.957382 3977.0 185.387039 3773.0 208.958328 6210.0 256.993622 3313.0 260.042236 3306.0 273.051514 3963.0 301.740631 3561.0 303.000214 110229.0 303.098816 6049965.0 321.111267 31982.0 344.125336 89832.0 344.279388 6274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106698 PEPMASS=343.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',3,4',6'-tetramethoxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ INCHIAUX=BAHHZVVNFAOLAZ-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106698 SCANS=4264 62.186008 2680.0 66.739197 2820.0 73.949791 2994.0 78.830017 3007.0 82.389954 3086.0 91.693993 3855.0 124.507439 2964.0 131.381622 3352.0 135.045441 3228.0 136.200378 2812.0 139.65831 2705.0 155.211639 2452.0 160.016724 6426.0 206.898376 12901.0 222.03212 15836.0 237.05661 23445.0 245.917114 2781.0 249.019333 27645.0 253.05011 11642.0 254.058289 39320.0 266.022308 17738.0 269.082184 34008.0 270.052765 10158.0 271.568817 2708.0 274.88501 10808.0 278.604858 3109.0 281.045898 60233.0 282.052185 4882.0 285.076385 26728.0 287.609497 2861.0 297.076538 10172.0 298.011078 4677.0 298.048767 105553.0 300.101257 5986.0 313.072296 129697.0 313.114014 4386.0 327.088257 2725.0 328.095764 879128.0 343.119141 1993227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106699 PEPMASS=402.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(tert-butyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC(C)(C)C)CC3)c2c1 INCHI=InChI=1S/C22H31N3O4/c1-5-28-17-6-7-19-18(13-17)16(12-21(27)29-19)14-24-8-10-25(11-9-24)15-20(26)23-22(2,3)4/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,23,26) INCHIAUX=CWEBXGYZIMRIBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106699 SCANS=4265 52.625938 3638.0 56.050011 41173.0 57.07037 21970.0 58.065559 43331.0 67.11956 2961.0 70.065514 242090.0 72.081093 96274.0 73.947533 3812.0 82.052887 14555.0 82.391327 3057.0 84.080597 2851.0 85.076111 4866.0 97.076111 1841493.0 98.083939 146891.0 98.090347 4469.0 99.091492 31192.0 101.070877 8155.0 111.091667 24654.0 141.089676 4610.0 146.711548 3417.0 175.074921 27051.0 203.070419 19172.0 211.302124 4508.0 216.101868 12803.0 217.084671 4300.0 241.475235 4791.0 244.095978 40251.0 246.111694 18132.0 248.394028 3664.0 256.097778 6236.0 258.111725 46954.0 270.110229 6472.0 272.116486 3436.0 286.131226 7262.0 288.144836 5409.0 289.15448 3914.0 299.135773 3281.0 301.074158 11829.0 301.109833 7422.0 301.154236 1962357.0 346.175659 386776.0 402.238159 6163864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106700 PEPMASS=424.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(tert-butyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC(C)(C)C)CC3)c2c1 INCHI=InChI=1S/C22H31N3O4/c1-5-28-17-6-7-19-18(13-17)16(12-21(27)29-19)14-24-8-10-25(11-9-24)15-20(26)23-22(2,3)4/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,23,26) INCHIAUX=CWEBXGYZIMRIBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106700 SCANS=4266 56.214611 2882.0 84.008667 2512.0 89.512756 2492.0 93.399689 2637.0 96.208794 2579.0 104.716888 2500.0 220.1418 16586.0 224.653748 3518.0 421.977722 3034.0 424.219971 2634624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106701 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2-hydroxy-4,5-dimethoxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(C)=O)cc1OC INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-9(13-2)10(14-3)5-8(7)12/h4-5,12H,1-3H3 INCHIAUX=KEQHBVWVKYHDCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106701 SCANS=4267 62.483822 2369.0 66.746834 2152.0 71.66964 2212.0 92.38166 3846.0 116.426842 2389.0 120.951057 2723.0 123.043892 20421.0 130.067474 2134.0 139.035446 9810.0 140.046799 338717.0 154.062256 2700.0 154.44783 2539.0 155.07019 628088.0 155.973419 9811.0 173.97876 3365.0 179.069824 14167.0 197.080765 1150687.0 266.999542 2282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106702 PEPMASS=326.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))carbo xamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=Nc2cccc(Cl)c2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C13H11Cl2N3O3/c1-17-9(6-10(19)18(2)13(17)21)12(20)16-8-5-3-4-7(14)11(8)15/h3-6H,1-2H3,(H,16,20) INCHIAUX=NFONLRGUULXOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106702 SCANS=4268 54.034569 2770.0 64.331253 2791.0 66.756973 3541.0 82.029671 162390.0 82.415817 3504.0 96.045509 3235.0 115.947807 2731.0 119.447594 3034.0 130.495621 3593.0 139.051239 2674900.0 159.972321 14819.0 179.051331 2780.0 183.040955 296176.0 185.364212 2874.0 185.951767 58006.0 189.931351 4850.0 212.113831 4719.0 326.010315 3133541.0 330.528259 3288.0 340.848999 3278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106703 PEPMASS=328.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))carbo xamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=Nc2cccc(Cl)c2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C13H11Cl2N3O3/c1-17-9(6-10(19)18(2)13(17)21)12(20)16-8-5-3-4-7(14)11(8)15/h3-6H,1-2H3,(H,16,20) INCHIAUX=NFONLRGUULXOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106703 SCANS=4269 50.115189 3073.0 51.493649 3075.0 56.04987 154237.0 56.053059 5063.0 60.634811 3310.0 68.013237 13551.0 72.044533 35658.0 81.044746 3904.0 82.028816 175547.0 82.406174 3301.0 84.039124 4892.0 84.044441 105660.0 92.386749 4324.0 95.060226 45913.0 97.075882 18492.0 100.03923 5963.0 109.039307 21026.0 113.070572 7039.0 127.050056 4206.0 141.065445 688548.0 155.04512 10655.0 157.060364 25285.0 167.04451 21544.0 167.727646 3619.0 171.970688 14714.0 185.986099 14699.0 187.965454 5329.0 200.997223 20629.0 208.039093 18234.0 211.965622 15043.0 212.553604 3476.0 213.979721 4079.0 243.007797 91354.0 252.991699 3617.0 271.002747 138566.0 284.03418 34845.0 292.048828 21784.0 295.997437 48546.0 296.981598 24723.0 300.027802 15002.0 326.492584 4947.0 328.023834 8428142.0 329.563019 9751.0 346.034332 4221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106705 PEPMASS=311.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methoxy]quinoline, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COc1cccc3cccnc13)CCC2 INCHI=InChI=1S/C20H27N2O/c1-22-13-3-2-10-18(22)17(9-6-14-22)15-23-19-11-4-7-16-8-5-12-21-20(16)19/h4-5,7-8,11-12,17-18H,2-3,6,9-10,13-15H2,1H3/q+1 INCHIAUX=SDWYKDOJNBOHCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106705 SCANS=4271 52.194221 2297.0 58.06575 2266.0 70.06546 3098.0 84.081223 2880.0 98.09613 3233.0 110.096123 9352.0 111.696739 2144.0 117.296577 2243.0 124.112167 2437.0 135.116669 2983.0 145.933228 2343.0 152.143082 34509.0 166.158813 352231.0 191.327744 2382.0 209.753113 2807.0 231.443359 2508.0 311.211029 1605280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106706 PEPMASS=239.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-5'-methylchalcone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(O)c(C(=O)C=Cc2ccccc2)c1 INCHI=InChI=1S/C16H14O2/c1-12-7-9-15(17)14(11-12)16(18)10-8-13-5-3-2-4-6-13/h2-11,17H,1H3/b10-8+ INCHIAUX=BPAVQKLQOSHOPN-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106706 SCANS=4272 53.039268 2877.0 66.749901 3284.0 70.604599 3289.0 73.96048 3507.0 77.038933 3789.0 79.054649 28813.0 91.054268 23459.0 98.052307 3083.0 103.054291 267280.0 104.297203 5579.0 105.033463 19576.0 105.069901 15836.0 106.111023 2945.0 107.049248 70283.0 109.064903 56901.0 115.054001 3889.0 119.049347 4626.0 131.049271 2428453.0 131.819061 3629.0 133.064453 49521.0 135.044113 2897081.0 153.054962 71844.0 155.085571 4746.0 161.059875 157480.0 169.10199 3456.0 178.077744 37329.0 179.086548 6285.0 182.014694 3214.0 183.116837 4765.0 192.912552 4888.0 193.101166 265505.0 196.088318 12526.0 197.095978 99922.0 209.058884 3817.0 210.925079 5213.0 211.111664 85025.0 212.255539 4336.0 221.096085 230120.0 224.083145 749576.0 239.106552 6818989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106707 PEPMASS=354.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(3-phenylpropyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCCc1ccccc1 INCHI=InChI=1S/C19H19N3O2S/c23-17(20-12-6-9-14-7-2-1-3-8-14)13-25-19-21-16-11-5-4-10-15(16)18(24)22-19/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,23)(H,21,22,24) INCHIAUX=WYPJFVQNRVOBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106707 SCANS=4273 58.4673 3274.0 60.201469 2543.0 68.476822 2502.0 70.951347 2616.0 73.941093 3037.0 73.951653 2970.0 82.541687 2680.0 91.054314 144080.0 92.364357 2873.0 93.521729 2973.0 105.069969 13475.0 119.085442 44176.0 132.044388 288970.0 136.112122 1242065.0 142.84935 2845.0 148.70076 2908.0 150.054962 49214.0 191.027237 279429.0 193.043015 5007.0 216.839783 2665.0 219.022171 2299255.0 298.634888 3142.0 303.201965 3570.0 354.126587 509386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106708 PEPMASS=352.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(3-phenylpropyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCCc1ccccc1 INCHI=InChI=1S/C19H19N3O2S/c23-17(20-12-6-9-14-7-2-1-3-8-14)13-25-19-21-16-11-5-4-10-15(16)18(24)22-19/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,23)(H,21,22,24) INCHIAUX=WYPJFVQNRVOBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106708 SCANS=4274 54.192009 2326.0 56.729752 2472.0 57.97488 11941.0 66.739479 2855.0 66.743179 2798.0 72.974709 4295.0 77.05407 2601.0 104.283249 3557.0 118.65226 3268.0 145.040115 18915.0 160.037033 4727.0 160.051331 111583.0 161.035599 19900.0 177.012222 37852.0 189.012131 17535.0 191.028137 106245.0 217.007782 44702.0 232.349167 2956.0 278.129669 1346788.0 278.774628 2676.0 318.124939 21336.0 352.112457 887477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106709 PEPMASS=376.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(3-phenylpropyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCCc1ccccc1 INCHI=InChI=1S/C19H19N3O2S/c23-17(20-12-6-9-14-7-2-1-3-8-14)13-25-19-21-16-11-5-4-10-15(16)18(24)22-19/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,23)(H,21,22,24) INCHIAUX=WYPJFVQNRVOBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106709 SCANS=4275 50.736031 2756.0 60.771412 2984.0 61.484032 2991.0 66.681473 3026.0 66.736633 2714.0 67.370087 2927.0 81.028664 2921.0 92.369888 4132.0 111.133919 2785.0 125.259377 2844.0 128.750778 3021.0 185.380005 3848.0 194.337158 3728.0 230.060379 29939.0 232.075806 4141.0 241.003998 423958.0 282.029053 6669.0 302.126312 20737.0 374.23111 8100.0 376.108673 7804006.0 377.996216 10754.0 378.048462 3946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106710 PEPMASS=387.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-(1-methyl-3-phenylthioindol-2-yl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1 INCHI=InChI=1S/C24H22N2OS/c1-17-12-14-18(15-13-17)25-23(27)16-22-24(28-19-8-4-3-5-9-19)20-10-6-7-11-21(20)26(22)2/h3-15H,16H2,1-2H3,(H,25,27) INCHIAUX=UUNUEWJUIFKEHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106710 SCANS=4276 53.561329 2691.0 75.026268 3852.0 82.388557 4162.0 91.054298 5187.0 92.366913 3570.0 93.036682 2989.0 104.275162 4027.0 118.065002 134335.0 130.065079 23177.0 132.080444 6603.0 135.026215 40767.0 136.187744 2666.0 144.067734 5069.0 144.080673 172476.0 145.088547 411333.0 146.059982 23889.0 175.045944 3651.0 176.052277 3893.0 197.041824 14627.0 211.057693 48364.0 218.096771 16835.0 219.103897 109414.0 219.126358 5848.0 220.111023 12042.0 221.041229 5375.0 235.057907 6331.0 236.053009 40035.0 237.060028 64274.0 249.897919 2886.0 250.068222 94131.0 251.074982 4167.0 252.083878 4134128.0 253.08725 12381.0 277.134033 4529.0 278.140808 78383.0 280.078552 332048.0 354.172577 4425.0 387.150635 147688.0 387.382935 58662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106711 PEPMASS=409.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-(1-methyl-3-phenylthioindol-2-yl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1 INCHI=InChI=1S/C24H22N2OS/c1-17-12-14-18(15-13-17)25-23(27)16-22-24(28-19-8-4-3-5-9-19)20-10-6-7-11-21(20)26(22)2/h3-15H,16H2,1-2H3,(H,25,27) INCHIAUX=UUNUEWJUIFKEHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106711 SCANS=4277 66.732803 2724.0 82.387497 2796.0 82.900162 3123.0 136.187927 3627.0 136.199493 3092.0 157.947632 3560.0 407.00238 3163.0 409.133911 3726858.0 450.160004 12413.0 543.344788 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106712 PEPMASS=385.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-(1-methyl-3-phenylthioindol-2-yl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1 INCHI=InChI=1S/C24H22N2OS/c1-17-12-14-18(15-13-17)25-23(27)16-22-24(28-19-8-4-3-5-9-19)20-10-6-7-11-21(20)26(22)2/h3-15H,16H2,1-2H3,(H,25,27) INCHIAUX=UUNUEWJUIFKEHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106712 SCANS=4278 61.63422 2752.0 71.615349 3685.0 85.317146 2847.0 92.380096 3559.0 106.386299 2893.0 109.011589 21950.0 111.041206 3100.0 112.985649 729830.0 116.050659 68155.0 116.494377 2869.0 117.274231 3448.0 122.519333 2974.0 122.917938 3030.0 130.066422 5867.0 132.650513 2814.0 135.027481 13836.0 160.022903 4440.0 174.038193 7242.0 175.045517 38212.0 177.025345 105118.0 180.973206 161789.0 191.093918 3189.0 204.082077 3062.0 206.097702 45618.0 215.416946 3837.0 225.416748 3151.0 236.052887 4480.0 237.06192 1168063.0 248.96077 285534.0 248.984116 3426.0 250.069748 17433.0 252.085464 4613789.0 253.135147 3966.0 278.064362 27741.0 296.075836 45334.0 316.947266 52436.0 384.980957 20004.0 385.138123 285348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106713 PEPMASS=421.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-(1-methyl-3-phenylthioindol-2-yl)acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1 INCHI=InChI=1S/C24H22N2OS/c1-17-12-14-18(15-13-17)25-23(27)16-22-24(28-19-8-4-3-5-9-19)20-10-6-7-11-21(20)26(22)2/h3-15H,16H2,1-2H3,(H,25,27) INCHIAUX=UUNUEWJUIFKEHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106713 SCANS=4279 53.173019 2503.0 63.683022 2736.0 66.316116 2217.0 67.669853 2284.0 73.952461 2945.0 82.397186 2956.0 92.375542 3537.0 100.201637 2524.0 101.876266 2488.0 104.283607 3084.0 108.176613 2276.0 118.649712 2734.0 130.583801 2290.0 132.430817 2172.0 148.956467 17729.0 155.035309 2383.0 164.491913 2283.0 209.434555 2919.0 216.944473 11225.0 222.933853 2354.0 237.062912 3456.0 252.085434 14054.0 284.931488 27357.0 316.981934 3248.0 336.989594 3343.0 352.856689 3468.0 352.918671 11347.0 354.979309 4316.0 385.136383 3797.0 395.346039 2555.0 420.97229 19770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106714 PEPMASS=324.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(6-aminopurin-9-yl)-7-ethoxy-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methan-1-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1 INCHI=InChI=1S/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16) INCHIAUX=GSAINKDJWMWPIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106714 SCANS=4280 54.238781 8206.0 55.821529 9137.0 57.034039 98560.0 59.04961 13607.0 69.033897 886783.0 71.049591 9166.0 71.5289 8591.0 73.028717 36285.0 73.065086 50845.0 85.028648 563994.0 85.064842 20355.0 87.044212 62022.0 90.654091 10427.0 91.429176 9457.0 92.375473 10872.0 94.040192 16540.0 97.028503 1616152.0 99.044296 120501.0 113.023331 57040.0 115.038979 884683.0 119.035263 44368.0 135.651794 9261.0 136.061829 30974398.0 137.045441 9476.0 143.03389 1192300.0 143.070175 288667.0 145.049454 715707.0 161.044693 32462.0 164.018814 10582.0 189.075638 4234304.0 192.872192 9848.0 202.07225 12839.0 233.736343 10363.0 250.09198 14166.0 278.060455 14608.0 278.087921 823142.0 324.129761 4467760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106715 PEPMASS=346.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(6-aminopurin-9-yl)-7-ethoxy-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methan-1-ol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1 INCHI=InChI=1S/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16) INCHIAUX=GSAINKDJWMWPIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106715 SCANS=4281 62.240379 2443.0 64.93277 2533.0 65.80674 2554.0 82.39415 3288.0 136.114426 2604.0 158.044174 13929.0 211.057816 4434.0 247.764038 2692.0 316.95462 2462.0 346.11203 3149325.0 355.016998 2564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106716 PEPMASS=368.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(6-aminopurin-9-yl)-7-ethoxy-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methan-1-ol CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1 INCHI=InChI=1S/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16) INCHIAUX=GSAINKDJWMWPIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106716 SCANS=4282 57.915119 2439.0 61.97583 2402.0 73.960403 2435.0 104.290604 3014.0 118.663467 2534.0 136.212921 2579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106717 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethoxy-10,10,10a-trimethyl-6,7,10a-trihydro-1,3-oxazolidino[4,3-a]phtha lazine-5,8-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(c1)C(O)=NN1C(=O)OC(C)(C)C21C INCHI=InChI=1S/C15H18N2O5/c1-14(2)15(3)11-9(6-8(20-4)7-10(11)21-5)12(18)16-17(15)13(19)22-14/h6-7H,1-5H3,(H,16,18) INCHIAUX=RPANMCXGIIAAQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106717 SCANS=4283 58.06567 56840.0 69.069977 3828.0 82.065353 3458.0 97.064789 8159.0 103.739677 3543.0 121.064949 4779.0 125.071098 5404.0 139.075974 4452.0 151.07486 5540.0 163.076263 6605.0 165.054657 476157.0 175.039551 5048.0 177.091171 19187.0 179.106598 96958.0 190.049301 44577.0 190.098373 4991.0 191.057434 94934.0 192.065842 4567.0 193.096695 5307.0 204.080688 5178.0 204.101013 25372.0 205.085968 399057.0 205.118881 39024.0 206.081161 1757586.0 207.092209 37009.0 213.100494 4687.0 215.091446 4325.0 216.066132 6864.0 217.122986 5319.0 219.101379 212370.0 220.096466 6982.0 221.09285 7190.0 222.11232 179336.0 228.138885 4790.0 231.087311 32445.0 233.091675 25540.0 233.116058 12836.0 234.124847 202771.0 235.13266 20973.0 245.128738 5386.0 246.11232 599836.0 247.107437 71195.0 248.115067 61502.0 261.124664 25303.0 263.138794 8202630.0 275.053223 6474.0 289.118011 124686.0 307.128418 3562624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106718 PEPMASS=329.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethoxy-10,10,10a-trimethyl-6,7,10a-trihydro-1,3-oxazolidino[4,3-a]phtha lazine-5,8-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(c1)C(O)=NN1C(=O)OC(C)(C)C21C INCHI=InChI=1S/C15H18N2O5/c1-14(2)15(3)11-9(6-8(20-4)7-10(11)21-5)12(18)16-17(15)13(19)22-14/h6-7H,1-5H3,(H,16,18) INCHIAUX=RPANMCXGIIAAQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106718 SCANS=4284 51.27747 2763.0 51.482151 3321.0 52.6628 2725.0 63.751949 2641.0 67.399963 2816.0 82.394493 3793.0 85.830406 3173.0 90.233063 2989.0 98.984329 36745.0 104.279572 4036.0 174.992432 13433.0 176.989288 3768.0 229.104675 3884.0 252.99826 4660.0 262.808624 3920.0 264.870209 4382.0 285.120728 65050.0 314.086548 11784.0 327.570709 4454.0 329.110474 6029150.0 330.659515 4553.0 347.121735 35962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106719 PEPMASS=215.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C(O)NC1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106719 SCANS=4285 54.242199 243115.0 55.15258 274836.0 55.3214 201831.0 63.06229 245538.0 65.418671 210469.0 66.733727 219402.0 67.054962 328409.0 69.070541 1187803.0 93.070007 321615.0 95.085907 1441699.0 96.045013 279020.0 99.055679 1467911.0 109.101517 1784146.0 111.055496 392558.0 117.304314 298010.0 118.64373 231394.0 119.085716 287964.0 136.112183 1744737.0 137.095963 376177.0 139.02359 246278.0 151.123795 306165.0 152.107651 243966.0 154.122421 2497285.0 167.256912 243251.0 179.117935 16993762.0 197.128525 149751840.0 215.139038 26764042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106720 PEPMASS=213.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C(O)NC1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106720 SCANS=4286 81.046806 69927.0 126.092468 319800.0 130.163864 81841.0 152.109299 106303.0 169.134674 6438145.0 170.118683 6510501.0 189.128525 89061.0 195.114212 89470.0 210.804657 108493.0 213.124634 50148860.0 227.66806 77741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106721 PEPMASS=237.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C(O)NC1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106721 SCANS=4287 72.998283 57076.0 82.385773 57004.0 100.494453 59469.0 118.908798 51448.0 136.188599 64626.0 213.921432 228750.0 237.120895 38483616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106722 PEPMASS=197.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C(O)NC1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106722 SCANS=4288 55.05508 25781.0 56.050301 33808.0 67.054878 300902.0 69.034111 15750.0 69.070557 545911.0 69.074493 24743.0 70.029556 15465.0 70.065819 159134.0 72.045303 14423.0 79.05497 69029.0 81.070427 141445.0 83.086273 29155.0 84.081398 29986.0 86.060722 16583.0 91.055092 56228.0 93.070534 243474.0 94.065613 33300.0 95.049797 13986.0 95.072861 12227.0 95.085983 445736.0 96.044968 125754.0 99.055748 496780.0 100.075844 17745.0 107.08593 28097.0 108.081108 57525.0 109.101509 751317.0 110.096573 128076.0 111.055702 389290.0 111.117104 111662.0 112.07589 28792.0 112.11235 27775.0 113.070702 20800.0 118.630417 17009.0 119.085541 161909.0 124.11219 24813.0 125.071487 60615.0 126.127792 159611.0 134.096283 59993.0 136.112106 948276.0 136.178864 15551.0 137.070709 109625.0 137.096176 282191.0 143.580078 14723.0 151.086136 59048.0 151.123016 200488.0 152.106888 82991.0 153.10228 138938.0 154.122559 723991.0 169.133423 139334.0 179.117844 5623982.0 196.417313 23558.0 197.128387 28372446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106723 PEPMASS=427.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C(O)NC1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106723 SCANS=4289 50.640511 2428.0 52.913231 2642.0 56.384029 2677.0 59.00272 2617.0 62.728458 2666.0 99.065826 2372.0 113.079376 2418.0 126.092682 2502.0 146.960693 5739.0 169.134506 55188.0 170.118698 52934.0 174.955841 16677.0 213.124512 1583795.0 256.29068 2646.0 297.077667 9870.0 417.303986 2849.0 427.03479 62046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106724 PEPMASS=448.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(4-ethoxy-3-(2-hydrobenzotriazol-2-yl)phenyl)methylthio]-2,9-dimethylhydrop urin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1-n1nc2ccccc2n1 INCHI=InChI=1S/C22H21N7O2S/c1-4-31-18-10-9-14(11-17(18)29-26-15-7-5-6-8-16(15)27-29)12-32-22-25-19-20(28(22)3)23-13(2)24-21(19)30/h5-11H,4,12H2,1-3H3,(H,23,24,30) INCHIAUX=UWTZZMDLSYUBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106724 SCANS=4290 65.039162 5291.0 72.518272 3165.0 84.842346 3176.0 93.0336 3847.0 107.806427 3307.0 118.648949 4210.0 167.072388 28496.0 196.075638 15363.0 198.055695 3262.0 223.073517 5323.0 224.081665 3828313.0 252.112854 3905570.0 397.322632 3530.0 425.401947 4065.0 448.15448 1194899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106725 PEPMASS=470.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(4-ethoxy-3-(2-hydrobenzotriazol-2-yl)phenyl)methylthio]-2,9-dimethylhydrop urin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1-n1nc2ccccc2n1 INCHI=InChI=1S/C22H21N7O2S/c1-4-31-18-10-9-14(11-17(18)29-26-15-7-5-6-8-16(15)27-29)12-32-22-25-19-20(28(22)3)23-13(2)24-21(19)30/h5-11H,4,12H2,1-3H3,(H,23,24,30) INCHIAUX=UWTZZMDLSYUBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106725 SCANS=4291 50.4627 3091.0 53.329319 3509.0 57.966011 3380.0 59.90189 3626.0 65.874924 2879.0 66.071671 3291.0 73.949051 3847.0 122.442711 3064.0 125.322311 3082.0 153.640152 3463.0 155.733994 3258.0 164.492889 3534.0 167.073303 3569.0 174.666977 3200.0 196.074326 3771.0 196.823029 3308.0 204.141479 4189.0 218.02301 948240.0 219.030609 17824.0 224.081512 927063.0 231.845917 3332.0 246.063553 69683.0 252.11261 84968.0 470.136322 6791792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106726 PEPMASS=446.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(4-ethoxy-3-(2-hydrobenzotriazol-2-yl)phenyl)methylthio]-2,9-dimethylhydrop urin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1-n1nc2ccccc2n1 INCHI=InChI=1S/C22H21N7O2S/c1-4-31-18-10-9-14(11-17(18)29-26-15-7-5-6-8-16(15)27-29)12-32-22-25-19-20(28(22)3)23-13(2)24-21(19)30/h5-11H,4,12H2,1-3H3,(H,23,24,30) INCHIAUX=UWTZZMDLSYUBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106726 SCANS=4292 57.9753 4010.0 60.534222 2687.0 73.948418 2765.0 82.395493 2954.0 84.634392 2573.0 90.544739 2681.0 104.280273 3307.0 163.062622 86637.0 193.018814 33399.0 194.026855 1638983.0 203.42897 2878.0 374.095825 4626.0 431.821716 2719.0 446.140747 504943.0 456.965576 2897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106727 PEPMASS=893.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(4-ethoxy-3-(2-hydrobenzotriazol-2-yl)phenyl)methylthio]-2,9-dimethylhydrop urin-6-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1-n1nc2ccccc2n1 INCHI=InChI=1S/C22H21N7O2S/c1-4-31-18-10-9-14(11-17(18)29-26-15-7-5-6-8-16(15)27-29)12-32-22-25-19-20(28(22)3)23-13(2)24-21(19)30/h5-11H,4,12H2,1-3H3,(H,23,24,30) INCHIAUX=UWTZZMDLSYUBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106727 SCANS=4293 63.839279 4192.0 73.95031 4968.0 103.281998 4082.0 104.280861 4927.0 129.493195 3508.0 140.368393 4235.0 163.062698 19910.0 194.026901 370816.0 206.058563 4498.0 208.93602 8294.0 242.102875 4234.0 257.87674 4367.0 288.812378 3430.0 347.259949 4016.0 446.141022 258475.0 557.858276 5682.0 635.211975 4027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106728 PEPMASS=402.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(2-chlorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-azabicyclo[4.4.0]de can-1-ol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2Cc2ccccc2Cl)ccc1O INCHI=InChI=1S/C23H28ClNO3/c1-28-21-14-16(9-10-20(21)26)22-18-7-4-5-11-23(18,27)12-13-25(22)15-17-6-2-3-8-19(17)24/h2-3,6,8-10,14,18,22,26-27H,4-5,7,11-13,15H2,1H3 INCHIAUX=YQITXDDUZAGSSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106728 SCANS=4294 52.144772 4442.0 57.506512 4421.0 60.53635 5588.0 65.038803 4273.0 66.017677 3673.0 66.406487 3917.0 66.697304 4525.0 67.054626 108680.0 68.654846 4254.0 73.78286 4129.0 79.05442 7064.0 81.070061 25714.0 85.664688 4331.0 89.038918 5450.0 93.069801 5671.0 98.999771 4569.0 107.085571 35359.0 109.101059 108239.0 122.036423 5847.0 122.096481 5116.0 125.01519 5195575.0 125.377007 5744.0 131.049133 22006.0 132.080292 5956.0 136.112015 10739.0 137.059616 3243827.0 151.030746 200780.0 151.074814 8653.0 153.549301 6064.0 154.041641 7609805.0 154.536713 6450.0 157.06488 26645.0 163.075195 103419.0 166.042923 8877.0 168.057281 2528435.0 171.116531 37744.0 175.075317 22568.0 185.096252 28406.0 189.090561 31361.0 199.111511 124000.0 201.045517 6621.0 217.122299 28919.0 230.131256 6919.0 231.137741 253442.0 235.132507 129433.0 248.118347 64329.0 258.148895 10775.0 259.151733 6842.0 261.065735 36986.0 276.078186 57449.0 384.171692 2021269.0 387.15921 7787.0 400.056427 5845.0 400.108124 15758.0 402.182251 17704974.0 404.267395 18804.0 404.328613 9172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106729 PEPMASS=371.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl-2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))acetam ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=Nc2nc3ccccc3s2)n(C)c1=O INCHI=InChI=1S/C16H14N6O3S/c1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h3-6,8H,7H2,1-2H3,(H,18,19,23) INCHIAUX=ABSGSRABKMESPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106729 SCANS=4295 81.045326 6098.0 81.051643 2689.0 82.393463 3164.0 84.519722 2918.0 89.066078 2915.0 91.054443 5079.0 91.70015 2839.0 108.055473 6932.0 109.039673 4409.0 109.612923 3510.0 125.078651 3225.0 136.05069 19678.0 149.082367 7113.0 151.032516 571496.0 163.032303 45520.0 191.027252 151221.0 193.072021 935212.0 211.082565 1524237.0 221.066925 914775.0 234.099228 3567.0 253.128677 5816.0 258.46402 2813.0 286.076691 3691.0 291.6026 3235.0 371.091858 3373605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106730 PEPMASS=369.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl-2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))acetam ide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=Nc2nc3ccccc3s2)n(C)c1=O INCHI=InChI=1S/C16H14N6O3S/c1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h3-6,8H,7H2,1-2H3,(H,18,19,23) INCHIAUX=ABSGSRABKMESPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106730 SCANS=4296 51.184422 2594.0 60.548538 3046.0 73.9664 3449.0 92.393951 3954.0 104.099312 2691.0 118.674561 3104.0 122.00724 4945.0 136.051392 17477.0 136.233276 3295.0 149.018021 2252111.0 149.150436 3557.0 164.047562 6039.0 164.927094 15422.0 174.956619 3354.0 179.057632 562036.0 185.428528 3377.0 209.068771 5137.0 219.052567 155657.0 232.91481 7199.0 355.398499 2900.0 369.078033 3634885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106731 PEPMASS=393.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl-2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))acetam ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=Nc2nc3ccccc3s2)n(C)c1=O INCHI=InChI=1S/C16H14N6O3S/c1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h3-6,8H,7H2,1-2H3,(H,18,19,23) INCHIAUX=ABSGSRABKMESPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106731 SCANS=4297 64.777786 3167.0 136.208115 2991.0 157.969437 3378.0 173.014481 67201.0 188.39772 2910.0 224.389099 3683.0 243.048813 117551.0 261.057678 2746.0 328.073242 3357.0 374.063843 3207.0 391.019012 3190.0 391.068481 4468.0 393.073822 5782848.0 395.093323 5102.0 397.457397 3173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106732 PEPMASS=739.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl-2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))acetam ide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=Nc2nc3ccccc3s2)n(C)c1=O INCHI=InChI=1S/C16H14N6O3S/c1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h3-6,8H,7H2,1-2H3,(H,18,19,23) INCHIAUX=ABSGSRABKMESPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106732 SCANS=4298 53.492081 2919.0 73.61264 3703.0 82.4105 3946.0 104.299522 4750.0 122.898857 2899.0 124.484009 3374.0 149.017776 272588.0 161.401657 2965.0 179.057144 52743.0 208.04921 18751.0 219.052856 15367.0 220.661285 3829.0 369.07785 691333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106733 PEPMASS=271.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1 INCHI=InChI=1S/C15H9ClO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=NRSYNYFTCOANQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106733 SCANS=4299 61.60434 2644.0 104.632477 2495.0 204.988861 14841.0 227.026077 10912.0 230.987961 2720.0 235.040009 12447.0 243.021683 42303.0 271.016571 3394354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106734 PEPMASS=273.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1 INCHI=InChI=1S/C15H9ClO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=NRSYNYFTCOANQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106734 SCANS=4300 55.151562 2915.0 73.943367 3212.0 104.271584 4088.0 106.148743 2491.0 106.296761 2551.0 145.025833 2770.0 165.069443 3409.0 166.077789 5572.0 167.890091 2818.0 181.064438 15010.0 182.07225 40656.0 194.072647 39515.0 207.038269 3204.0 210.0439 4086.0 210.067139 192646.0 217.041016 407820.0 229.040466 6471.0 237.054092 18041.0 238.062195 49070.0 238.448242 6065.0 245.034836 43470.0 265.091003 3353.0 271.862793 4292.0 272.60321 128998.0 273.03064 4400655.0 274.204132 5039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106735 PEPMASS=543.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1 INCHI=InChI=1S/C15H9ClO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=NRSYNYFTCOANQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106735 SCANS=4301 50.850689 2579.0 55.788601 2509.0 66.74511 2283.0 75.613571 2938.0 82.553902 2516.0 100.944206 2412.0 103.067993 2613.0 115.992027 2985.0 169.567459 2708.0 208.892822 14037.0 271.016541 398246.0 426.799835 2646.0 539.081726 3090.0 566.428833 3210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106736 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-methoxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc(-c3ccccc3Cl)c(=O)oc2c1 INCHI=InChI=1S/C16H11ClO3/c1-19-11-7-6-10-8-13(16(18)20-15(10)9-11)12-4-2-3-5-14(12)17/h2-9H,1H3 INCHIAUX=HATZHDHMJOVXHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106736 SCANS=4302 65.45208 2306.0 68.61451 2516.0 70.537292 2814.0 72.901169 2717.0 73.947304 2872.0 78.814468 3242.0 91.818192 2989.0 92.709686 2878.0 125.015083 4977.0 163.784332 3018.0 165.068954 5422.0 179.08197 2738.0 181.064697 4988.0 193.064117 11272.0 195.080215 30442.0 196.08786 125433.0 199.03035 3262.0 208.087845 48915.0 209.058228 19373.0 212.848145 3119.0 216.03157 3534.0 224.082596 190483.0 228.032715 15466.0 231.056534 654802.0 236.045502 6154.0 243.055969 16328.0 251.069473 29014.0 252.077225 167414.0 259.051514 44612.0 272.022461 12168.0 287.046112 4519445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106737 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-methoxychromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc(-c3ccccc3Cl)c(=O)oc2c1 INCHI=InChI=1S/C16H11ClO3/c1-19-11-7-6-10-8-13(16(18)20-15(10)9-11)12-4-2-3-5-14(12)17/h2-9H,1H3 INCHIAUX=HATZHDHMJOVXHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106737 SCANS=4303 64.154869 2466.0 70.815422 2197.0 73.943092 2580.0 96.518089 2081.0 113.476021 2269.0 138.030029 2464.0 303.584747 2273.0 309.027893 605586.0 327.039825 5509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106738 PEPMASS=356.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1 INCHI=InChI=1S/C21H25NO4/c1-12-17(20(24)26-5)18(13-6-8-14(25-4)9-7-13)19-15(22-12)10-21(2,3)11-16(19)23/h6-9,18,22H,10-11H2,1-5H3 INCHIAUX=CUBFDZOYQBNDSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106738 SCANS=4304 50.056831 2981.0 67.19883 3245.0 70.464149 2941.0 71.503548 3083.0 82.404213 3870.0 85.900177 2924.0 149.367188 3337.0 164.069992 3686.0 175.099136 3333.0 188.106842 19508.0 189.115814 17770.0 192.065292 71038.0 216.101852 161010.0 247.119934 13573.0 248.127731 9723724.0 249.141022 27529.0 356.182434 27205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106739 PEPMASS=354.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1 INCHI=InChI=1S/C21H25NO4/c1-12-17(20(24)26-5)18(13-6-8-14(25-4)9-7-13)19-15(22-12)10-21(2,3)11-16(19)23/h6-9,18,22H,10-11H2,1-5H3 INCHIAUX=CUBFDZOYQBNDSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106739 SCANS=4305 73.968773 2627.0 82.418694 2981.0 84.4646 2554.0 92.397987 3536.0 93.034691 4433.0 118.680862 2678.0 128.756851 3236.0 135.245667 2533.0 152.071793 3237.0 164.071594 10830.0 170.097809 3887.0 176.108658 10819.0 188.108475 20520.0 202.123291 4695.0 204.10228 3201.0 228.103302 17419.0 230.082291 3355.0 246.113495 258017.0 254.081314 4800.0 255.089981 11012.0 278.118774 5651.0 280.133728 39822.0 292.098236 10653.0 306.113678 5904.0 307.120819 16940.0 308.128876 6278.0 322.144989 43570.0 324.124298 15037.0 339.149109 4851.0 354.171082 2091252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106740 PEPMASS=378.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1 INCHI=InChI=1S/C21H25NO4/c1-12-17(20(24)26-5)18(13-6-8-14(25-4)9-7-13)19-15(22-12)10-21(2,3)11-16(19)23/h6-9,18,22H,10-11H2,1-5H3 INCHIAUX=CUBFDZOYQBNDSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106740 SCANS=4306 59.45155 2976.0 65.103951 3317.0 75.32653 2964.0 82.394989 3752.0 92.376312 3251.0 151.028931 3259.0 209.066315 4894.0 322.142914 5420.0 363.144775 4027.0 378.166534 7725107.0 380.088348 3552.0 396.177399 18663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106741 PEPMASS=390.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1 INCHI=InChI=1S/C21H25NO4/c1-12-17(20(24)26-5)18(13-6-8-14(25-4)9-7-13)19-15(22-12)10-21(2,3)11-16(19)23/h6-9,18,22H,10-11H2,1-5H3 INCHIAUX=CUBFDZOYQBNDSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106741 SCANS=4307 66.805511 2247.0 107.067619 2366.0 107.251534 2453.0 210.848038 6972.0 246.113693 23170.0 342.312012 2592.0 354.171234 367344.0 390.149597 18085.0 407.29187 2482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106742 PEPMASS=376.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbonylamino)but-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(N=C(O)c1ccccc1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C23H25N3O2/c1-15(2)21(26-22(27)17-9-5-4-6-10-17)23(28)24-14-13-18-16(3)25-20-12-8-7-11-19(18)20/h4-12,25H,13-14H2,1-3H3,(H,24,28)(H,26,27) INCHIAUX=LTNUPJFUCZABBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106742 SCANS=4308 55.07238 3277.0 64.722 3690.0 66.630188 3469.0 72.722313 3287.0 73.95475 4273.0 77.0392 6678.0 82.40139 4138.0 104.284607 3397.0 105.033562 1506352.0 130.065506 6750.0 131.085083 26784.0 138.295547 3977.0 143.073196 34257.0 157.088669 18757.0 157.58374 10042.0 158.096512 10359323.0 158.612198 6953.0 174.091461 189606.0 175.123047 3642570.0 175.723679 4240.0 202.086304 2874940.0 376.148804 4424.0 376.201233 118440.0 376.254608 4604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106743 PEPMASS=398.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbonylamino)but-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(N=C(O)c1ccccc1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C23H25N3O2/c1-15(2)21(26-22(27)17-9-5-4-6-10-17)23(28)24-14-13-18-16(3)25-20-12-8-7-11-19(18)20/h4-12,25H,13-14H2,1-3H3,(H,24,28)(H,26,27) INCHIAUX=LTNUPJFUCZABBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106743 SCANS=4309 75.994453 3483.0 79.035423 3854.0 79.829964 3523.0 82.391533 4551.0 104.276222 3431.0 135.4599 3670.0 158.096771 24739.0 179.069473 3583.0 185.378952 3884.0 197.105057 57372.0 210.69545 3457.0 214.198166 3766.0 224.067886 24940.0 227.720886 3917.0 241.094788 13380.0 253.092041 4569.0 284.362579 3961.0 380.176422 5339.0 398.183899 13684579.0 400.248749 5332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106744 PEPMASS=374.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbonylamino)but-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(N=C(O)c1ccccc1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C23H25N3O2/c1-15(2)21(26-22(27)17-9-5-4-6-10-17)23(28)24-14-13-18-16(3)25-20-12-8-7-11-19(18)20/h4-12,25H,13-14H2,1-3H3,(H,24,28)(H,26,27) INCHIAUX=LTNUPJFUCZABBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106744 SCANS=4310 50.596451 2716.0 67.116821 2565.0 89.999313 3610.0 96.045326 37764.0 98.102654 2820.0 104.321083 3874.0 118.692612 3224.0 120.045303 38509.0 131.037338 13347.0 132.630951 2827.0 139.050949 24260.0 147.081131 53852.0 156.081482 19219.0 171.092957 10847.0 173.108109 713018.0 174.092133 497468.0 199.087357 190547.0 200.071732 21511.0 202.087341 11042.0 209.237244 6687.0 217.09761 62192.0 224.54422 2702.0 264.389008 2792.0 277.135101 32815.0 296.140259 4670.0 356.176392 37962.0 374.187286 3111896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106745 PEPMASS=420.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbonylamino)but-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(N=C(O)c1ccccc1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C23H25N3O2/c1-15(2)21(26-22(27)17-9-5-4-6-10-17)23(28)24-14-13-18-16(3)25-20-12-8-7-11-19(18)20/h4-12,25H,13-14H2,1-3H3,(H,24,28)(H,26,27) INCHIAUX=LTNUPJFUCZABBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106745 SCANS=4311 62.027939 2611.0 64.969429 2525.0 71.649162 2641.0 71.733742 3355.0 96.045219 13443.0 118.690117 3293.0 120.04525 13736.0 139.051392 10286.0 141.546814 2758.0 147.081436 17496.0 156.081314 4314.0 173.108353 272329.0 174.092468 251124.0 174.288544 3386.0 199.087814 72346.0 200.072098 12216.0 209.087891 12698.0 217.09848 25076.0 249.848587 2751.0 277.134796 16781.0 356.176941 11506.0 374.187347 2257932.0 399.154694 2764.0 412.460541 3121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106746 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphondin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c2ccoc12 INCHI=InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 INCHIAUX=DLCJNIBLOSKIQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106746 SCANS=4312 61.011002 2765.0 74.107231 3161.0 82.379013 3057.0 104.258148 4016.0 105.069962 6115.0 128.950439 3781.0 131.049072 25702.0 133.064865 19627.0 136.171539 3521.0 146.036423 5582.0 146.960541 3327.0 157.010757 49784.0 161.059677 1058958.0 173.059753 13404.0 174.030289 12912.0 189.054489 476654.0 202.025757 140511.0 217.049484 8860703.0 234.987793 23296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106747 PEPMASS=436.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(5-methyl-2-(2-thienyl)(1,3-oxazol-4-yl))methylthio]-9-(4-methylphenyl)hydr opurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccs4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O2S2/c1-12-5-7-14(8-6-12)26-18-17(19(27)23-11-22-18)25-21(26)30-10-15-13(2)28-20(24-15)16-4-3-9-29-16/h3-9,11H,10H2,1-2H3,(H,22,23,27) INCHIAUX=QJBBYQCPYXBWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106747 SCANS=4313 66.733391 2949.0 69.033897 47668.0 82.386177 3555.0 92.363823 3283.0 104.26931 3158.0 110.005852 473159.0 110.989403 11217.0 145.850342 3538.0 150.195724 3076.0 167.002014 6705.0 178.032013 4952306.0 215.026031 4403.0 238.090424 3599.0 259.064453 930952.0 291.868103 4248.0 299.059326 6101.0 436.088989 2887683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106748 PEPMASS=458.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(5-methyl-2-(2-thienyl)(1,3-oxazol-4-yl))methylthio]-9-(4-methylphenyl)hydr opurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccs4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O2S2/c1-12-5-7-14(8-6-12)26-18-17(19(27)23-11-22-18)25-21(26)30-10-15-13(2)28-20(24-15)16-4-3-9-29-16/h3-9,11H,10H2,1-2H3,(H,22,23,27) INCHIAUX=QJBBYQCPYXBWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106748 SCANS=4314 50.899769 17894.0 52.858898 3523.0 55.552212 3931.0 65.80497 4530.0 65.903717 3679.0 69.033653 22000.0 69.586319 3773.0 73.947594 5195.0 92.371971 7316.0 110.005814 187267.0 118.649529 4317.0 130.030273 4016.0 178.031891 1294893.0 279.030457 901308.0 280.03833 940982.0 281.046143 1341264.0 320.057129 4312.0 322.071411 5670.0 455.528442 16605.0 457.060089 7117.0 458.070679 17863800.0 460.631012 9043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106749 PEPMASS=434.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(5-methyl-2-(2-thienyl)(1,3-oxazol-4-yl))methylthio]-9-(4-methylphenyl)hydr opurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccs4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O2S2/c1-12-5-7-14(8-6-12)26-18-17(19(27)23-11-22-18)25-21(26)30-10-15-13(2)28-20(24-15)16-4-3-9-29-16/h3-9,11H,10H2,1-2H3,(H,22,23,27) INCHIAUX=QJBBYQCPYXBWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106749 SCANS=4315 57.64069 2592.0 57.975189 29336.0 66.442322 2354.0 72.910507 2794.0 73.136177 2748.0 77.14666 2745.0 87.601517 2476.0 90.389343 2321.0 117.185051 2671.0 136.231903 3343.0 155.061493 32991.0 174.955811 5467.0 189.535522 2966.0 197.059174 38554.0 198.066986 5903.0 201.33725 2476.0 209.832825 3725.0 209.852325 4304.0 225.078339 94843.0 255.035019 79912.0 256.042694 1204822.0 257.050476 205440.0 297.902771 3029.0 344.195618 2679.0 391.067139 4374.0 408.901733 2777.0 434.075012 236473.0 456.759888 3294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106750 PEPMASS=167.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4,6-dimethylpyridine-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C(=O)O)c(N)n1 INCHI=InChI=1S/C8H10N2O2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H2,9,10)(H,11,12) INCHIAUX=XITZJLJVSFQXLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106750 SCANS=4316 63.188499 25478.0 77.038963 58095.0 80.049728 2470946.0 84.960037 335079.0 92.391579 33658.0 94.065498 49205.0 95.767059 28484.0 96.081139 190970.0 106.052834 49445.0 121.075897 898799.0 122.059998 862143.0 139.086304 395568.0 148.601639 39736.0 149.070908 113981200.0 157.990738 38751.0 167.081436 61085472.0 184.543533 31646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106751 PEPMASS=149.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4,6-dimethylpyridine-3-carboxylic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C(=O)O)c(N)n1 INCHI=InChI=1S/C8H10N2O2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H2,9,10)(H,11,12) INCHIAUX=XITZJLJVSFQXLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106751 SCANS=4317 53.039181 16518.0 67.054741 12744.0 79.864403 3235.0 80.049767 3141551.0 81.057457 4050.0 84.959824 3266.0 94.065269 177417.0 95.999283 3119.0 96.080887 88963.0 104.049423 55338.0 105.044518 4637.0 106.052528 67661.0 116.818657 3122.0 121.028954 6072.0 121.075996 723242.0 122.060013 313155.0 127.026787 2992.0 131.050537 5177.0 131.060379 62716.0 136.23848 3251.0 139.086517 220654.0 148.600174 3978.0 149.070892 4716781.0 149.543533 3384.0 151.024063 20255.0 167.055771 33921.0 167.080399 10937.0 169.019897 5076.0 169.034485 81463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106752 PEPMASS=165.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4,6-dimethylpyridine-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C(=O)O)c(N)n1 INCHI=InChI=1S/C8H10N2O2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H2,9,10)(H,11,12) INCHIAUX=XITZJLJVSFQXLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106752 SCANS=4318 60.550011 3345.0 73.224953 2551.0 73.966713 2646.0 80.050346 131925.0 82.415352 2942.0 90.770332 2749.0 94.786751 2698.0 96.960083 6823.0 96.969521 3831.0 99.413582 3135.0 104.304283 4047.0 105.045723 14563.0 118.677322 4269.0 121.077164 6723005.0 121.426842 4845.0 122.03595 33587.0 122.08046 5600.0 136.064163 3197.0 136.932465 27577.0 140.047119 5660.0 150.0186 21292.0 158.734955 3156.0 164.895874 41023.0 165.042511 640519.0 165.06694 1425511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106753 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H22N2O2/c1-14-17(18-5-3-4-6-19(18)22-14)11-12-21-20(23)13-15-7-9-16(24-2)10-8-15/h3-10,22H,11-13H2,1-2H3,(H,21,23) INCHIAUX=CYZXOWJMICQRCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106753 SCANS=4319 63.298851 3810.0 66.749634 4011.0 71.146568 3790.0 80.433937 4742.0 87.313438 3803.0 104.896461 3760.0 115.054672 4459.0 117.069572 9570.0 118.664864 5046.0 121.064743 477885.0 130.06517 19301.0 132.080719 24814.0 141.069611 6379.0 143.0728 159575.0 146.096573 8187.0 156.081406 5424.0 157.087418 23410.0 157.581604 6361.0 158.096359 18088894.0 158.61441 6152.0 166.086151 113649.0 175.122894 564401.0 192.1017 256177.0 198.090698 5404.0 222.884476 4436.0 272.527924 4609.0 278.153076 8114.0 288.136749 7798.0 294.150055 5228.0 305.164032 5238.0 305.206299 4702.0 306.148102 91674.0 323.174896 3858636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106754 PEPMASS=345.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H22N2O2/c1-14-17(18-5-3-4-6-19(18)22-14)11-12-21-20(23)13-15-7-9-16(24-2)10-8-15/h3-10,22H,11-13H2,1-2H3,(H,21,23) INCHIAUX=CYZXOWJMICQRCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106754 SCANS=4320 77.136559 2988.0 86.847542 2648.0 92.377708 2863.0 110.662216 2869.0 183.470963 3555.0 212.120377 3323.0 266.989014 3354.0 330.132385 4337.0 345.156982 6361758.0 364.862061 3211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106755 PEPMASS=321.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H22N2O2/c1-14-17(18-5-3-4-6-19(18)22-14)11-12-21-20(23)13-15-7-9-16(24-2)10-8-15/h3-10,22H,11-13H2,1-2H3,(H,21,23) INCHIAUX=CYZXOWJMICQRCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106755 SCANS=4321 50.85001 2717.0 56.376011 2675.0 65.839104 3118.0 66.36824 3083.0 92.389038 3186.0 100.291603 2638.0 106.042229 60004.0 108.021568 57957.0 116.928627 14312.0 125.677399 2759.0 138.032288 18127.0 138.162094 2568.0 148.198151 2777.0 156.082016 3433.0 157.81218 2281.0 162.795685 2977.0 164.071777 45024.0 164.414612 2715.0 173.108383 319798.0 174.956116 5150.0 178.71138 2957.0 199.087479 19161.0 203.637665 2439.0 207.446976 2436.0 254.986786 22806.0 280.985565 3135.0 320.976959 36806.0 321.160919 3394163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106756 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H22N2O2/c1-14-17(18-5-3-4-6-19(18)22-14)11-12-21-20(23)13-15-7-9-16(24-2)10-8-15/h3-10,22H,11-13H2,1-2H3,(H,21,23) INCHIAUX=CYZXOWJMICQRCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106756 SCANS=4322 60.9897 2846.0 99.556023 2313.0 102.461617 2183.0 104.297256 3399.0 106.042084 4535.0 155.538223 2365.0 173.108063 29794.0 184.757874 2374.0 213.698853 2788.0 282.981079 3094.0 302.986938 3399.0 305.271545 2235.0 321.160614 972148.0 346.99118 4097.0 366.982605 35703.0 367.214996 8394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106757 PEPMASS=459.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O INCHI=InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 INCHIAUX=FWZKNPRCZCUJMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106757 SCANS=4323 73.948357 5607.0 82.393227 5193.0 92.37162 5348.0 118.648514 4342.0 143.204956 4635.0 151.038925 18155.0 274.440582 4795.0 285.075012 15286.0 296.068939 10987.0 299.053345 54938.0 310.045685 6214.0 311.054596 139959.0 312.061646 5748.0 313.070831 21268.0 314.07843 103423.0 315.088104 6797.0 317.065125 224134.0 317.105286 9899.0 324.061798 10556.0 325.07019 116167.0 327.049286 77112.0 329.066162 45153.0 331.07843 8683.0 341.06485 66623.0 342.072845 1411280.0 343.079651 33861.0 345.059906 681758.0 357.099091 10356.0 359.075348 453583.0 360.083313 1195357.0 373.094147 21384.0 373.233398 5191.0 374.094604 35940.0 375.106842 8860729.0 402.093384 49679.0 414.921661 11441.0 416.107269 19044.0 417.11734 18902142.0 419.326996 10909.0 459.127625 2116970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106758 PEPMASS=481.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O INCHI=InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 INCHIAUX=FWZKNPRCZCUJMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106758 SCANS=4324 71.294968 3726.0 72.279709 3133.0 73.948647 3140.0 82.395668 4489.0 93.457573 3168.0 94.840988 3126.0 99.897827 3541.0 291.90155 3877.0 381.056824 8169.0 382.066132 4134.0 408.080109 3881.0 409.052643 28923.0 423.067749 54251.0 424.075958 23933.0 438.089844 35886.0 439.099152 859633.0 451.060974 24049.0 466.088135 35016.0 478.39035 6864.0 480.123779 5339.0 481.109894 7279740.0 483.852173 6204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106759 PEPMASS=459.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O INCHI=InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 INCHIAUX=FWZKNPRCZCUJMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106759 SCANS=4325 50.869949 3503.0 54.744171 3763.0 70.75322 3375.0 85.789436 3315.0 92.454033 3106.0 151.038589 4946.0 157.220535 3000.0 299.055298 16877.0 311.054565 34864.0 314.078247 30400.0 317.065338 68177.0 325.069977 32872.0 327.050232 21534.0 329.065308 7321.0 341.065979 17789.0 342.072784 352871.0 343.080078 3981.0 345.059875 176620.0 359.075623 109000.0 360.08313 298306.0 373.093994 3525.0 374.098724 13073.0 375.10672 2262440.0 402.094757 13384.0 417.117279 5057681.0 459.127686 499072.0 459.234894 5234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106760 PEPMASS=481.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O INCHI=InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 INCHIAUX=FWZKNPRCZCUJMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106760 SCANS=4326 81.329514 2801.0 85.319603 3237.0 119.56179 2977.0 136.180527 3087.0 170.626205 2768.0 294.375763 3340.0 345.430542 3297.0 350.180359 3064.0 381.055969 3840.0 381.570862 3026.0 409.05188 14186.0 423.068359 18320.0 424.074585 4976.0 438.090332 7136.0 439.099396 354945.0 451.065643 5166.0 466.08963 20233.0 481.109924 3121331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106761 PEPMASS=277.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]furan-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2cocc2C(=O)O)cc1OC INCHI=InChI=1S/C14H12O6/c1-18-11-4-3-8(5-12(11)19-2)13(15)9-6-20-7-10(9)14(16)17/h3-7H,1-2H3,(H,16,17) INCHIAUX=DZFTYZDYCLRQLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106761 SCANS=4327 60.693371 2832.0 64.22654 2853.0 72.529037 2592.0 95.012703 3707.0 105.491142 3298.0 107.048843 5388.0 107.35672 3113.0 109.028252 4003.0 115.05423 4294.0 118.673027 3353.0 123.007439 20580.0 124.051712 110914.0 129.069702 5395.0 135.043869 12214.0 139.002441 691421.0 139.07518 606220.0 141.017715 5706.0 143.04863 4062.0 144.056976 12782.0 147.079773 12058.0 153.153046 3610.0 157.013031 1367101.0 157.993698 3618.0 159.016754 3957.0 159.080154 4856.0 160.050995 4635.0 165.055344 5801.0 171.043213 6366.0 173.059464 5589.0 175.074875 23339.0 181.590561 3074.0 185.023285 5843.0 185.058807 19016.0 187.038635 4995.0 188.046265 12927.0 199.038589 43214.0 200.046051 11408.0 201.054291 15960.0 203.034302 4523.0 203.069595 54838.0 213.054703 29047.0 214.025681 5758.0 214.062073 12257.0 215.009918 4678.0 215.03363 103591.0 215.069565 5169.0 216.041138 48551.0 226.025513 57823.0 229.049377 42411.0 230.056732 93176.0 230.957062 4108.0 230.995697 4478.0 231.065048 37037.0 241.048569 30628.0 242.055878 23882.0 243.027664 6470.0 244.036118 144875.0 244.064575 4638.0 257.046326 5102.0 259.059692 4477580.0 277.07016 711614.0 277.141693 5810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106762 PEPMASS=275.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]furan-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2cocc2C(=O)O)cc1OC INCHI=InChI=1S/C14H12O6/c1-18-11-4-3-8(5-12(11)19-2)13(15)9-6-20-7-10(9)14(16)17/h3-7H,1-2H3,(H,16,17) INCHIAUX=DZFTYZDYCLRQLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106762 SCANS=4328 55.052422 2856.0 65.002747 21650.0 85.520332 2544.0 111.898827 2901.0 118.684601 3607.0 142.992233 4410.0 143.049606 5401.0 145.028717 5304.0 157.02916 12902.0 159.045242 11239.0 160.052399 3550.0 161.061081 4386.0 171.0448 3052.0 173.024094 96422.0 176.011368 3963.0 187.040405 11726.0 188.047653 140481.0 188.066803 5408.0 191.896545 2996.0 194.626297 3093.0 198.032135 17344.0 201.019119 1003554.0 203.071335 44708.0 205.049576 19054.0 206.897736 5185.0 209.909317 2824.0 215.034592 49632.0 216.042465 602331.0 231.066101 3218662.0 254.985077 3467.0 267.029572 3517.0 275.056305 40873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106763 PEPMASS=299.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]furan-3-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2cocc2C(=O)O)cc1OC INCHI=InChI=1S/C14H12O6/c1-18-11-4-3-8(5-12(11)19-2)13(15)9-6-20-7-10(9)14(16)17/h3-7H,1-2H3,(H,16,17) INCHIAUX=DZFTYZDYCLRQLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106763 SCANS=4329 51.73444 2403.0 59.397282 2393.0 62.447109 2131.0 65.463333 2151.0 73.047073 2763.0 86.360138 2309.0 92.394096 2768.0 97.787537 2450.0 104.23233 2229.0 104.30397 3318.0 124.82782 2354.0 185.429459 2488.0 224.97963 2614.0 253.095367 2842.0 276.060394 4584.0 299.052277 2138646.0 314.25119 2341.0 317.06308 3780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106764 PEPMASS=551.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]furan-3-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2cocc2C(=O)O)cc1OC INCHI=InChI=1S/C14H12O6/c1-18-11-4-3-8(5-12(11)19-2)13(15)9-6-20-7-10(9)14(16)17/h3-7H,1-2H3,(H,16,17) INCHIAUX=DZFTYZDYCLRQLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106764 SCANS=4330 50.187962 2515.0 173.023392 3574.0 175.868027 2818.0 201.019623 33958.0 208.457275 14322.0 216.04274 18682.0 231.066193 126316.0 275.056213 108635.0 303.25769 2977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106765 PEPMASS=351.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vinpocetine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 INCHIAUX=DDNCQMVWWZOMLN-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106765 SCANS=4331 56.04998 46958.0 56.7332 4601.0 58.065369 22565.0 68.049301 6584.0 70.065369 38950.0 78.498337 4314.0 84.080597 10889.0 92.375633 5345.0 97.807663 5190.0 98.095993 6701.0 112.111954 33889.0 132.07988 5516.0 135.103729 7185.0 136.111679 5712.0 144.080826 54540.0 146.096283 7534.0 156.078674 5267.0 157.972092 6776.0 158.095169 9296.0 171.090408 5975.0 181.089233 7272.0 185.105103 6963.0 194.096024 5305.0 204.083252 5094.0 206.095795 27396.0 207.103271 9518.0 208.111847 40587.0 208.133118 34342.0 209.121185 58656.0 210.127365 21447.0 219.105576 6507.0 220.112198 24304.0 221.119537 43606.0 222.127335 207342.0 223.134674 17705.0 230.117905 9073.0 232.132706 7842.0 234.127319 77293.0 235.135651 92277.0 236.143204 320988.0 237.15004 6302.0 238.089691 5227.0 246.126373 29621.0 248.143692 86432.0 249.140793 28462.0 249.145721 28353.0 250.159424 182305.0 251.093353 20858.0 251.153976 19846.0 252.100159 35445.0 253.110031 56741.0 254.118011 70267.0 260.142761 18353.0 262.121765 24027.0 262.158112 9298.0 265.109436 27237.0 266.11734 756364.0 267.124146 43384.0 268.131836 41229.0 274.119324 7308.0 276.128387 45663.0 277.105377 15505.0 277.137054 11366.0 277.16864 192154.0 278.116882 40374.0 278.176453 87395.0 279.128571 101686.0 279.184814 400554.0 280.132751 1405236.0 281.140869 114654.0 282.147888 333515.0 292.132935 60446.0 293.140381 61356.0 294.148132 1532776.0 295.144043 8772.0 296.164215 89733.0 304.133148 20204.0 305.134857 26685.0 305.164368 60081.0 306.111176 5062.0 306.148407 186168.0 307.155182 75395.0 308.163818 1454347.0 320.164886 61347.0 321.158997 137272.0 322.178467 1093925.0 323.174561 801349.0 324.195587 145613.0 334.178284 64395.0 349.50885 25969.0 350.19574 6862.0 351.206024 28118568.0 352.914856 29930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106766 PEPMASS=348.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-methoxy-4-[(4-phenyl(1,2,5,6-tetrahydropyridyl))methyl]chromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H21NO3/c1-25-19-7-8-20-18(13-22(24)26-21(20)14-19)15-23-11-9-17(10-12-23)16-5-3-2-4-6-16/h2-9,13-14H,10-12,15H2,1H3 INCHIAUX=OSDUWIFNRWRJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106766 SCANS=4332 51.114471 2750.0 55.01825 11832.0 92.388977 3434.0 104.301361 3692.0 133.671478 3431.0 136.075012 5106.0 136.227081 3199.0 145.064224 4341.0 147.080048 16679.0 158.060715 3964.0 161.059464 148483.0 162.054718 13558.0 162.090805 11590.0 164.070328 109853.0 173.059601 92719.0 175.075226 154106.0 176.070236 91523.0 177.05394 6260.0 189.054047 91022.0 190.085892 317021.0 191.069839 6489.0 201.053558 20111.0 216.065948 2892.0 217.250473 3445.0 218.08078 3906462.0 259.107574 6192.0 348.158478 893093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106767 PEPMASS=370.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-methoxy-4-[(4-phenyl(1,2,5,6-tetrahydropyridyl))methyl]chromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H21NO3/c1-25-19-7-8-20-18(13-22(24)26-21(20)14-19)15-23-11-9-17(10-12-23)16-5-3-2-4-6-16/h2-9,13-14H,10-12,15H2,1H3 INCHIAUX=OSDUWIFNRWRJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106767 SCANS=4333 57.08802 2066.0 60.551399 2209.0 66.75383 2427.0 68.695648 2125.0 104.307083 2170.0 104.781517 2766.0 105.805489 2314.0 106.561836 2969.0 134.295715 2452.0 138.372055 2247.0 170.133453 3097.0 174.273575 2433.0 220.676682 2666.0 357.129608 2985.0 370.140533 815062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106768 PEPMASS=644.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bulleyaconotine A CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14 INCHI=InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22?,23?,24?,25?,26-,27-,28?,29-,30+,32?,33-,34+,35?/m0/s1 INCHIAUX=GAZDXIGXYWVWQX-VHNYSHLJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106768 SCANS=4334 50.150421 6589.0 53.038971 10410.0 54.63908 6089.0 56.049839 92807.0 58.06234 10659.0 58.06554 316776.0 59.0494 24116.0 67.054459 8877.0 70.065353 36217.0 71.049454 61989.0 72.081093 326656.0 74.029953 5388.0 75.044327 197416.0 79.054291 14153.0 81.070137 7468.0 81.122467 5617.0 84.080803 40176.0 85.028381 43578.0 85.064903 12786.0 88.075729 42557.0 91.05439 47224.0 93.070084 10138.0 95.04908 8538.0 96.080742 7260.0 97.06469 11849.0 98.096367 26004.0 100.075798 10200.0 102.091248 312998.0 103.053001 6772.0 104.281349 5995.0 105.069504 26420.0 107.048531 8894.0 108.080528 174694.0 108.626694 5599.0 109.064713 13203.0 111.08007 11202.0 114.091438 13041.0 117.069519 32580.0 119.048866 13343.0 119.085007 8415.0 121.064682 35019.0 122.096382 44117.0 123.080078 32522.0 123.103767 7587.0 124.111473 14731.0 125.059669 29679.0 128.062561 6350.0 128.10672 27288.0 129.069687 47335.0 131.06015 6359.0 131.085342 53989.0 133.064514 8045.0 134.096497 14381.0 135.0439 5153072.0 136.212799 6441.0 137.059586 8249.0 140.106567 22834.0 141.069809 13482.0 143.085327 33596.0 145.065201 6818.0 145.100769 6185.0 147.080612 11830.0 148.111908 31857.0 148.920059 8375.0 149.05928 28247.0 149.095932 11733.0 151.075287 10644.0 151.099167 6767.0 152.106552 42192.0 153.069183 11283.0 154.122452 108789.0 155.085297 47545.0 157.065353 10058.0 158.096039 14825.0 159.080399 31609.0 160.111984 23618.0 162.090805 14207.0 162.128143 6124.0 163.075241 29062.0 165.070282 10062.0 166.123917 6334.0 167.070709 8000.0 167.08522 40804.0 169.100723 11808.0 171.080658 26690.0 172.111481 52002.0 173.095856 22540.0 174.091187 127390.0 174.127869 27774.0 175.075211 25091.0 175.112198 8616.0 176.106857 29338.0 177.091003 13653.0 178.122421 40935.0 179.084808 41259.0 180.138062 6686.0 181.101425 25162.0 183.079544 12302.0 184.111496 7477.0 185.095383 14656.0 186.127914 30093.0 187.074188 7541.0 187.112839 10122.0 188.106934 11552.0 188.143585 11485.0 189.092499 9743.0 190.12149 7199.0 190.158585 9217.0 191.085022 28492.0 193.101486 45865.0 195.078873 8505.0 195.116302 22329.0 197.095535 23684.0 198.127167 9613.0 199.111404 9307.0 200.10527 9356.0 200.142136 7781.0 202.122269 10403.0 203.086197 23860.0 203.105576 6838.0 204.094803 12512.0 204.138229 11313.0 205.101944 46384.0 206.118103 7368.0 207.080353 6392.0 207.117035 44726.0 209.096085 14546.0 210.444534 6686.0 211.11264 24503.0 213.091324 9856.0 215.086273 9640.0 216.136703 11345.0 217.101578 24690.0 218.11409 9026.0 218.154556 10793.0 219.080704 11003.0 219.116623 74318.0 219.15947 5764.0 220.16861 82165.0 221.094894 32447.0 221.132217 27060.0 223.11142 26061.0 225.127304 11660.0 229.100327 11218.0 231.117798 44187.0 232.087982 7155.0 233.095901 23275.0 233.130951 13700.0 235.111496 29787.0 237.12709 41380.0 239.107346 6376.0 240.136703 8161.0 241.123901 7216.0 247.110779 60047.0 249.126343 45822.0 251.108612 10687.0 251.143021 41987.0 253.122208 25631.0 259.109924 25228.0 261.126709 38564.0 262.159698 9300.0 265.121979 11645.0 265.159332 8201.0 267.138062 10902.0 268.134857 7535.0 269.154388 10203.0 276.141449 7188.0 276.174805 24242.0 278.157043 13474.0 279.13678 75173.0 280.166962 9461.0 281.153259 32561.0 282.186646 7576.0 283.168762 11635.0 290.153534 12337.0 292.169434 29966.0 293.15097 11138.0 294.18457 26532.0 304.168884 69882.0 308.163879 41610.0 308.200409 33015.0 310.181183 13389.0 311.163971 47159.0 313.106842 14849.0 322.17981 27621.0 324.196564 35591.0 326.213745 9893.0 330.205597 14301.0 336.194244 172959.0 337.199371 8234.0 338.211487 26354.0 340.190216 42431.0 340.227722 24000.0 342.205231 9550.0 354.204102 54979.0 356.151154 20136.0 368.220734 340044.0 369.229218 37713.0 370.236694 23724.0 372.217407 24255.0 386.234619 12859.0 400.246246 95782.0 430.201752 8698.0 431.191193 7912.0 434.19223 7616.0 456.214783 38378.0 460.211792 27896.0 462.228851 30844.0 463.218719 11392.0 468.240295 10430.0 474.222351 12263.0 475.238617 24551.0 478.225037 7898.0 488.241394 263976.0 490.259003 32326.0 492.239044 105589.0 494.255798 9862.0 495.242828 9187.0 506.251343 40779.0 510.255554 9118.0 520.268433 2263656.0 522.276794 6828.0 524.263245 797544.0 537.272339 12104.0 538.268066 20227.0 552.294678 5678604.0 570.308533 12740.0 582.309204 12861.0 583.301453 11022.0 584.32019 3868084.0 598.302368 8252.0 612.315308 157155.0 613.32196 10641.0 628.326355 7655.0 629.317932 41270.0 640.03656 7608.0 640.148499 17385.0 644.341736 36308940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106769 PEPMASS=474.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[2-methoxy-5-(6-methoxy(1,2,3,4-tetrahydrobeta-carbolinyl))phenyl]methoxy}- 2-methyl-1-nitrobenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 INCHI=InChI=1S/C27H27N3O5/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3 INCHIAUX=VDINKGAMNBIDDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106769 SCANS=4335 53.385551 4673.0 59.828911 4124.0 65.217056 4780.0 72.893967 5674.0 79.054176 6544.0 84.188339 4744.0 91.053818 22481.0 91.822472 4427.0 92.061638 29163.0 92.385773 6110.0 92.392128 5116.0 93.032997 7450.0 95.048973 25763.0 99.229584 4669.0 105.069763 6682.0 106.236397 5273.0 108.056679 7784.0 116.863403 4363.0 118.6688 5391.0 120.056717 42203.0 121.064461 5660.0 129.069489 6360.0 134.072296 67498.0 135.080017 41099.0 136.075256 6630.0 138.067383 10861.0 143.072632 5793.0 145.064072 102466.0 147.067642 11849.0 148.075439 478805.0 149.059753 9066.0 151.026047 10082.0 159.067657 29241.0 160.075424 468027.0 161.083191 21617.0 162.091888 37249.0 164.045151 8266.0 166.049576 241700.0 166.066071 7582.0 172.074982 36114.0 173.08345 24729.0 174.09111 855000.0 184.075027 10253.0 185.08223 11494.0 188.093552 31158.0 197.082428 11316.0 201.101044 40932.0 219.105057 7409.0 229.087418 4989.0 231.103455 66026.0 232.074341 22743.0 232.112549 18965.0 234.090958 32729.0 235.097931 9320.0 236.105957 25130.0 240.112579 43585.0 245.080765 5866.0 246.090637 123816.0 247.098541 272336.0 248.106323 111101.0 249.114426 82756.0 250.121994 475515.0 258.090027 26455.0 259.100525 9606.0 260.10672 276373.0 261.114258 1241589.0 262.085907 162029.0 262.121887 288325.0 263.09317 51925.0 263.129272 37091.0 264.101959 149785.0 264.137329 1210446.0 265.110901 5427.0 272.104553 7195.0 273.114227 165057.0 273.144989 8303.0 274.12149 55366.0 275.129028 11500.0 276.101288 54852.0 276.137329 82479.0 277.10907 1797252.0 278.116791 1219306.0 279.124725 1020246.0 280.13327 9901.0 281.104462 26213.0 286.106842 146256.0 289.109314 31164.0 290.116577 241722.0 291.125153 72265.0 292.132446 5539389.0 293.140228 2294601.0 294.111847 31126.0 295.118347 85961.0 301.116669 20057.0 304.132568 448423.0 305.141327 63809.0 306.109467 20052.0 308.126404 9455.0 321.158875 608285.0 325.127991 8772.0 384.158875 11644.0 427.166565 9911.0 430.15451 21685.0 431.158966 2788074.0 445.174866 10665842.0 457.174744 751316.0 457.251495 8784.0 474.201324 10053019.0 476.162231 7052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106770 PEPMASS=496.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[2-methoxy-5-(6-methoxy(1,2,3,4-tetrahydrobeta-carbolinyl))phenyl]methoxy}- 2-methyl-1-nitrobenzene CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 INCHI=InChI=1S/C27H27N3O5/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3 INCHIAUX=VDINKGAMNBIDDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106770 SCANS=4336 55.510578 3293.0 66.746437 3936.0 73.862511 3157.0 83.932587 3145.0 92.384247 5980.0 103.998611 3340.0 118.663559 4348.0 175.547119 3507.0 257.125366 3686.0 359.137848 7283.0 421.165985 6772.0 450.190582 72520.0 481.159851 19523.0 496.183441 6802684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106771 PEPMASS=518.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[2-methoxy-5-(6-methoxy(1,2,3,4-tetrahydrobeta-carbolinyl))phenyl]methoxy}- 2-methyl-1-nitrobenzene CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 INCHI=InChI=1S/C27H27N3O5/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3 INCHIAUX=VDINKGAMNBIDDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106771 SCANS=4337 66.205139 2837.0 66.952141 2529.0 68.858162 2742.0 75.529732 2637.0 82.416847 3020.0 87.200729 2783.0 104.311073 3286.0 110.429031 2579.0 118.684914 4430.0 152.035538 224384.0 158.002838 3317.0 160.158386 2864.0 216.685623 2570.0 226.976944 2497.0 286.215637 2591.0 352.65448 3445.0 472.188019 347299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106772 PEPMASS=472.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[2-methoxy-5-(6-methoxy(1,2,3,4-tetrahydrobeta-carbolinyl))phenyl]methoxy}- 2-methyl-1-nitrobenzene CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 INCHI=InChI=1S/C27H27N3O5/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3 INCHIAUX=VDINKGAMNBIDDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106772 SCANS=4338 58.080051 2924.0 62.440601 2713.0 66.757301 3638.0 85.429466 2755.0 92.394707 3073.0 104.308197 3074.0 122.037483 32295.0 136.238251 3866.0 152.035538 2592702.0 160.151932 3189.0 196.634628 3221.0 215.592896 3408.0 218.723511 2969.0 243.625809 3958.0 307.146942 2939.0 445.092621 4780.0 457.164581 21149.0 472.188721 1884836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106773 PEPMASS=375.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyano-4,5-dimethyl(2-thienyl))-3-(3,4,5-trimethoxyphenyl)propanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2sc(C)c(C)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C19H22N2O4S/c1-11-12(2)26-19(14(11)10-20)21-17(22)7-6-13-8-15(23-3)18(25-5)16(9-13)24-4/h8-9H,6-7H2,1-5H3,(H,21,22) INCHIAUX=BZCQRRHZWHLCQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106773 SCANS=4339 52.055698 2557.0 60.535789 2998.0 71.140778 2698.0 82.39415 3702.0 104.280907 4177.0 114.146629 3343.0 120.068657 4734.0 128.91362 2689.0 136.2043 3976.0 139.045685 3062.0 148.051651 15231.0 149.059158 2568.0 153.047928 179328.0 163.032761 3580.0 165.05365 3407.0 165.091049 10872.0 166.032135 18262.0 166.062256 22003.0 167.068466 22339.0 172.951462 3478.0 181.085739 1759669.0 182.089157 4079.0 190.062103 15562.0 190.250381 2902.0 191.070602 3405.0 195.102051 24494.0 208.071426 17253.0 223.096207 1092967.0 224.099457 4384.0 261.758911 3313.0 271.333923 2797.0 297.079468 5679.0 300.105682 3433.0 301.099884 64167.0 343.110779 39414.0 344.090393 4905.0 358.109985 316814.0 375.136444 575272.0 376.120422 132748.0 388.662079 3544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106774 PEPMASS=397.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyano-4,5-dimethyl(2-thienyl))-3-(3,4,5-trimethoxyphenyl)propanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2sc(C)c(C)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C19H22N2O4S/c1-11-12(2)26-19(14(11)10-20)21-17(22)7-6-13-8-15(23-3)18(25-5)16(9-13)24-4/h8-9H,6-7H2,1-5H3,(H,21,22) INCHIAUX=BZCQRRHZWHLCQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106774 SCANS=4340 66.741173 3275.0 73.948891 3951.0 79.514214 3122.0 81.115356 3562.0 92.37484 4145.0 111.380791 2556.0 113.420067 2806.0 113.761757 3102.0 125.045502 2661.0 189.051941 6387.0 382.091766 23533.0 395.082306 4838.0 397.118774 5984182.0 399.170105 6540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106775 PEPMASS=373.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-cyano-4,5-dimethyl(2-thienyl))-3-(3,4,5-trimethoxyphenyl)propanamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2sc(C)c(C)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C19H22N2O4S/c1-11-12(2)26-19(14(11)10-20)21-17(22)7-6-13-8-15(23-3)18(25-5)16(9-13)24-4/h8-9H,6-7H2,1-5H3,(H,21,22) INCHIAUX=BZCQRRHZWHLCQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106775 SCANS=4341 54.176498 3142.0 57.9753 3881.0 73.417091 3460.0 81.229462 3260.0 83.836418 3314.0 84.0009 2857.0 92.378288 3687.0 95.630661 2893.0 97.491051 2899.0 104.284943 3481.0 124.022926 24093.0 133.029724 4234.0 135.045197 31473.0 144.277664 3511.0 146.961426 10773.0 150.024872 295236.0 151.033386 23970.0 161.061661 2917.0 164.048264 5142.0 165.05574 501895.0 166.022522 2851.0 174.955368 27656.0 177.056061 4568.0 179.071091 42587.0 192.037735 4170.0 204.066498 3171.0 211.334442 3200.0 224.026245 57016.0 233.068634 16928.0 242.985947 15233.0 254.98558 3150.0 264.033569 39479.0 266.986145 16200.0 271.073792 14644.0 283.110687 3918.0 285.046875 23254.0 298.106873 4471.0 299.062256 45522.0 300.070068 105960.0 304.913788 42869.0 304.982941 13643.0 308.978394 6907.0 309.088409 44141.0 310.097198 14071.0 314.08551 133245.0 324.113464 21576.0 325.119415 63747.0 329.096161 11902.0 332.978455 22557.0 343.076141 86856.0 352.984161 26534.0 357.090851 18363.0 358.09903 146428.0 373.122894 3759992.0 390.088501 19072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106776 PEPMASS=501.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{5-[(4,5-diphenylimidazol-2-ylthio)methyl](1,3,4-oxadiazol-2-yl)}-1,2,3-trim ethoxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O4S/c1-32-20-14-19(15-21(33-2)25(20)34-3)26-31-30-22(35-26)16-36-27-28-23(17-10-6-4-7-11-17)24(29-27)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3,(H,28,29) INCHIAUX=CULOSTKKOWNTPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106776 SCANS=4342 89.917976 3132.0 90.344429 3398.0 115.671257 3302.0 118.631126 3343.0 133.064789 18454.0 135.044373 5170.0 149.058868 4755.0 150.067902 8335.0 162.06752 24387.0 163.038818 14147.0 165.091171 6395.0 178.062515 19831.0 193.086136 199600.0 195.065018 2602208.0 198.563446 3766.0 211.774185 3444.0 219.090576 3942.0 221.106934 12908.0 233.106842 3803.0 249.086639 651244.0 250.094757 4786.0 251.063553 20925.0 251.101746 29355.0 252.071182 989131.0 253.078613 5704.0 263.063904 13727.0 265.079163 13391.0 291.019226 3852.0 468.178833 5853.0 486.13385 6204.0 501.158356 4987281.0 504.069 4137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106777 PEPMASS=499.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{5-[(4,5-diphenylimidazol-2-ylthio)methyl](1,3,4-oxadiazol-2-yl)}-1,2,3-trim ethoxybenzene CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O4S/c1-32-20-14-19(15-21(33-2)25(20)34-3)26-31-30-22(35-26)16-36-27-28-23(17-10-6-4-7-11-17)24(29-27)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3,(H,28,29) INCHIAUX=CULOSTKKOWNTPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106777 SCANS=4343 52.093029 2551.0 57.97522 3520.0 58.400089 2986.0 66.743431 3655.0 73.954277 3330.0 79.769836 2783.0 87.172798 3512.0 88.648521 2884.0 92.377792 4158.0 104.285049 3284.0 136.207413 3374.0 145.498169 3282.0 148.022415 4977.0 161.322693 2789.0 208.369461 12840.0 210.079681 4004.0 234.080383 11335.0 240.990982 3399.0 249.049225 302242.0 250.057144 1071017.0 251.037277 5523.0 251.064865 111395.0 280.996063 3033.0 288.059937 39115.0 289.067993 54118.0 304.434235 2994.0 311.830139 2944.0 340.267548 2717.0 499.144958 1083101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106778 PEPMASS=523.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{5-[(4,5-diphenylimidazol-2-ylthio)methyl](1,3,4-oxadiazol-2-yl)}-1,2,3-trim ethoxybenzene CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O4S/c1-32-20-14-19(15-21(33-2)25(20)34-3)26-31-30-22(35-26)16-36-27-28-23(17-10-6-4-7-11-17)24(29-27)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3,(H,28,29) INCHIAUX=CULOSTKKOWNTPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106778 SCANS=4344 50.970058 2633.0 61.217991 2529.0 80.490959 3028.0 171.397247 3507.0 215.078918 3121.0 243.088531 15383.0 265.981842 3068.0 272.077148 4599.0 274.053009 331911.0 433.897552 3234.0 523.140442 2479576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106779 PEPMASS=999.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{5-[(4,5-diphenylimidazol-2-ylthio)methyl](1,3,4-oxadiazol-2-yl)}-1,2,3-trim ethoxybenzene CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O4S/c1-32-20-14-19(15-21(33-2)25(20)34-3)26-31-30-22(35-26)16-36-27-28-23(17-10-6-4-7-11-17)24(29-27)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3,(H,28,29) INCHIAUX=CULOSTKKOWNTPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106779 SCANS=4345 82.398399 4580.0 104.281754 4774.0 112.986221 3842.0 128.652466 3908.0 249.04924 44330.0 250.056686 151974.0 250.085678 5392.0 251.065475 17244.0 289.066589 6317.0 499.144867 399103.0 684.064148 4136.0 764.822693 5829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106780 PEPMASS=356.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-2-24-15-10-6-5-9-14(15)19-16(22)11-25-18-20-13-8-4-3-7-12(13)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=PZGLPZBXBKWMMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106780 SCANS=4346 62.330109 3150.0 81.817589 3049.0 109.051949 29565.0 110.059967 80801.0 121.065224 4904.0 122.059837 19843.0 125.559433 2885.0 129.817871 3320.0 132.04425 579960.0 138.091217 1071552.0 150.054855 106273.0 150.091019 6690.0 191.027023 463450.0 219.021957 3914738.0 313.482971 2932.0 356.105591 208481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106781 PEPMASS=354.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-2-24-15-10-6-5-9-14(15)19-16(22)11-25-18-20-13-8-4-3-7-12(13)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=PZGLPZBXBKWMMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106781 SCANS=4347 57.975151 10028.0 62.408791 2712.0 64.95369 3135.0 66.746193 2609.0 80.813728 2583.0 85.335564 2674.0 86.493057 2786.0 113.605202 2640.0 145.041077 31577.0 148.094208 2305.0 161.036118 28011.0 162.60936 3585.0 175.628632 2567.0 176.004898 3612.0 177.012985 159113.0 189.013062 39356.0 191.02861 214621.0 209.906479 4931.0 217.007904 133891.0 217.031235 4693.0 234.067322 86479.0 250.06218 41896.0 251.026611 4565.0 251.070053 330717.0 252.077774 55846.0 280.109314 1828138.0 330.901947 2925.0 354.091827 735574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106782 PEPMASS=378.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-2-24-15-10-6-5-9-14(15)19-16(22)11-25-18-20-13-8-4-3-7-12(13)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=PZGLPZBXBKWMMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106782 SCANS=4348 66.049927 3381.0 67.105911 3147.0 68.943512 3065.0 86.460678 2367.0 104.28006 3519.0 167.021591 3498.0 213.00882 19651.0 215.024628 72648.0 232.039505 15512.0 237.044281 28659.0 241.003738 322739.0 285.190002 3739.0 304.105896 28200.0 332.286835 3371.0 378.087585 5617020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106783 PEPMASS=372.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(benzo[c]1,2,5-thiadiazol-5-ylmethoxy)-3-methoxyphenyl]-N,N-diethylcarboxam ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCc2ccc3nsnc3c2)c(OC)c1 INCHI=InChI=1S/C19H21N3O3S/c1-4-22(5-2)19(23)14-7-9-17(18(11-14)24-3)25-12-13-6-8-15-16(10-13)21-26-20-15/h6-11H,4-5,12H2,1-3H3 INCHIAUX=ZJHLZLOYJSCIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106783 SCANS=4349 51.900341 2858.0 55.018021 4367.0 65.052429 2698.0 72.044739 213710.0 72.080673 6126.0 74.096764 204403.0 97.028328 5000.0 98.036186 6047.0 99.007118 13834.0 100.075691 451900.0 121.027908 5643.0 123.043869 47709.0 125.02317 5094.0 136.200897 3045.0 137.022644 15634.0 149.016296 1236375.0 150.031998 63730.0 151.038544 14805.0 151.377899 3173.0 154.02594 192586.0 185.498886 3216.0 190.043793 4054.0 194.117188 23983.0 200.4151 3013.0 204.100311 5824.0 208.097504 21997.0 208.882172 6577.0 209.104477 7041.0 211.031235 6301.0 222.112259 990173.0 223.120132 287904.0 223.141617 5094.0 239.026093 16421.0 267.023041 6155.0 271.053711 22506.0 299.048065 1063263.0 332.597412 3315.0 351.569519 3448.0 372.137085 4820115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106784 PEPMASS=394.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(benzo[c]1,2,5-thiadiazol-5-ylmethoxy)-3-methoxyphenyl]-N,N-diethylcarboxam ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCc2ccc3nsnc3c2)c(OC)c1 INCHI=InChI=1S/C19H21N3O3S/c1-4-22(5-2)19(23)14-7-9-17(18(11-14)24-3)25-12-13-6-8-15-16(10-13)21-26-20-15/h6-11H,4-5,12H2,1-3H3 INCHIAUX=ZJHLZLOYJSCIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106784 SCANS=4350 51.691509 2484.0 62.44659 2523.0 65.671898 2826.0 66.736618 2407.0 71.871277 2332.0 82.398842 2841.0 82.608879 2546.0 92.379967 2777.0 92.705887 2702.0 115.709412 2845.0 173.020782 108762.0 188.080963 2673.0 196.65892 2582.0 200.633926 2844.0 230.080414 4076.0 231.641037 2574.0 244.094513 35942.0 245.101974 251840.0 286.126953 6182.0 301.302826 2665.0 321.028809 28595.0 394.119171 2482958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106785 PEPMASS=360.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-iminochromen-3-yl)-N-(4-fluorophenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccc(Br)cc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H10BrFN2O2/c17-10-1-6-14-9(7-10)8-13(15(19)22-14)16(21)20-12-4-2-11(18)3-5-12/h1-8,19H,(H,20,21) INCHIAUX=LSRLKXQJZJBMEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106785 SCANS=4351 58.41795 2956.0 82.413643 4631.0 92.38916 3630.0 92.395599 3326.0 124.398193 3445.0 127.041557 53261.0 136.233841 3250.0 141.359726 2998.0 143.036758 22150.0 159.064545 4686.0 171.031387 85268.0 205.960052 79662.0 223.970947 20133.0 242.688766 3315.0 249.949554 2044332.0 250.97316 3335.0 264.069183 5539.0 267.960052 1642942.0 290.974792 26706.0 296.058624 6520.0 342.987244 1223580.0 343.970337 6630.0 359.230316 4181.0 360.997742 5968466.0 362.779083 5037.0 384.669128 3909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106786 PEPMASS=358.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-iminochromen-3-yl)-N-(4-fluorophenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccc(Br)cc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H10BrFN2O2/c17-10-1-6-14-9(7-10)8-13(15(19)22-14)16(21)20-12-4-2-11(18)3-5-12/h1-8,19H,(H,20,21) INCHIAUX=LSRLKXQJZJBMEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106786 SCANS=4352 50.451271 2132.0 53.865822 2306.0 65.998154 24193.0 70.317802 3278.0 78.91848 115784.0 92.995422 5488.0 110.041183 19536.0 163.607971 2304.0 192.987946 3600.0 194.944626 3974.0 218.010895 3019.0 219.940109 105332.0 221.95575 979101.0 242.986191 15558.0 247.934967 384733.0 248.942352 29872.0 254.985779 22222.0 274.992126 10386.0 279.056183 3646.0 291.924561 24321.0 292.98233 38711.0 314.994446 29513.0 331.973175 4378.0 338.983887 5338.0 339.965454 22751.0 340.973206 13620.0 355.546753 2941.0 358.983002 746010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106787 PEPMASS=394.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-iminochromen-3-yl)-N-(4-fluorophenyl)carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccc(Br)cc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H10BrFN2O2/c17-10-1-6-14-9(7-10)8-13(15(19)22-14)16(21)20-12-4-2-11(18)3-5-12/h1-8,19H,(H,20,21) INCHIAUX=LSRLKXQJZJBMEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106787 SCANS=4353 73.970917 3325.0 78.918442 2833.0 109.975594 2384.0 130.992538 14912.0 146.938324 4828.0 168.989304 4071.0 180.989349 15803.0 186.461166 2538.0 190.928726 19298.0 209.704391 2429.0 217.648941 3183.0 219.939865 3428.0 221.955811 60313.0 247.934677 18640.0 328.985992 2898.0 330.979584 134479.0 354.980042 43515.0 358.983612 164665.0 374.985626 41101.0 394.977295 65997.0 395.242554 15315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106788 PEPMASS=384.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prazosin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=N)c2cc1OC INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106788 SCANS=4354 68.526619 4056.0 70.065666 30513.0 88.311111 3861.0 95.012878 462380.0 120.044327 69861.0 138.054962 725273.0 163.086624 15065.0 164.07048 289962.0 181.096436 14472.0 184.870987 4483.0 186.452271 3688.0 189.887527 4207.0 203.092285 21778.0 204.078522 6828.0 205.072067 8189.0 217.071869 15679.0 219.087311 6975.0 220.094742 40733.0 221.103287 96404.0 222.086243 35614.0 229.070663 6034.0 231.087433 115537.0 232.095093 128910.0 233.10228 39633.0 245.102936 51951.0 247.118713 2021589.0 248.102768 8812.0 257.10318 15049.0 259.116486 4614.0 264.275452 4121.0 271.118195 4261.0 272.111664 3956.0 273.100861 6139.0 273.133942 56207.0 274.128296 32600.0 288.145325 105739.0 290.160461 4514.0 300.110168 13386.0 315.106812 49831.0 316.139832 116283.0 322.128693 5311.0 325.092194 7771.0 326.099487 6691.0 338.16272 16266.0 340.140381 30664.0 341.124023 194910.0 350.12326 50720.0 351.134399 15146.0 366.155792 475881.0 368.13446 233535.0 369.142273 120348.0 382.15097 8677.0 382.234222 9122.0 384.166138 14623981.0 386.114197 8517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106789 PEPMASS=406.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prazosin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=N)c2cc1OC INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106789 SCANS=4355 60.538239 3094.0 76.967621 2675.0 77.391373 2902.0 257.409637 2744.0 391.124634 3859.0 406.148132 2704389.0 408.272491 4548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106790 PEPMASS=418.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prazosin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=N)c2cc1OC INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106790 SCANS=4356 50.47422 2188.0 92.391083 3168.0 104.299942 2724.0 118.668282 2904.0 139.448853 2577.0 169.252426 2396.0 189.334198 2306.0 309.160583 2759.0 350.097839 2938.0 400.064056 2643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106791 PEPMASS=428.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prazosin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=N)c2cc1OC INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106791 SCANS=4357 77.44593 2222.0 82.414078 2327.0 104.300484 3316.0 136.230896 2938.0 220.669022 3190.0 291.882843 25007.0 350.802307 2640.0 359.869354 17859.0 382.151947 29923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106792 PEPMASS=382.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prazosin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=N)c2cc1OC INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106792 SCANS=4358 71.60627 2393.0 82.392471 2467.0 82.411308 3541.0 83.420593 2114.0 89.099716 2235.0 92.395157 2717.0 104.301613 3729.0 110.024811 15662.0 158.972473 2431.0 194.107956 2799.0 229.0728 15920.0 230.080582 12781.0 244.097076 3458.0 245.10408 2524.0 248.031357 2464.0 352.107178 26124.0 367.129059 25956.0 382.152161 162257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106793 PEPMASS=326.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc(C(C)=O)c2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+ INCHIAUX=GCBFLLRSFHXBHN-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106793 SCANS=4359 54.40649 3157.0 55.961971 2947.0 64.301933 3065.0 80.343903 3047.0 83.231232 3635.0 91.05452 4105.0 94.065292 26437.0 97.185493 3041.0 103.054222 3760.0 105.069641 15958.0 114.662903 3450.0 119.049156 6611.0 125.815239 3089.0 132.056839 7512.0 133.064682 20054.0 135.080154 6256.0 136.075531 15081.0 146.058838 3710.0 147.043961 3558.0 148.051849 36335.0 150.067261 18992.0 160.05162 41332.0 161.059143 14106.0 162.05455 13025.0 162.872223 3425.0 163.07518 303625.0 165.090469 30742.0 176.0466 66442.0 182.028412 3175.0 188.072403 3450.0 191.070053 6655834.0 192.073227 4563.0 192.921616 3680.0 209.360809 3977.0 209.379364 7251.0 266.115509 4401.0 284.127686 26553.0 308.123016 3588.0 326.138092 3790654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106794 PEPMASS=348.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc(C(C)=O)c2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+ INCHIAUX=GCBFLLRSFHXBHN-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106794 SCANS=4360 51.36924 2569.0 73.945976 3016.0 82.389839 3295.0 118.645203 3589.0 119.735893 2506.0 134.944061 2909.0 160.354721 3103.0 261.90744 3091.0 263.273743 3483.0 273.723267 3234.0 333.09726 11222.0 348.119965 5201021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106795 PEPMASS=324.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc(C(C)=O)c2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+ INCHIAUX=GCBFLLRSFHXBHN-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106795 SCANS=4361 55.167271 2677.0 59.840801 2556.0 67.506104 2367.0 85.947639 2428.0 92.392906 3031.0 116.386223 2747.0 118.675758 2829.0 119.946632 4281.0 133.029419 55138.0 134.060989 44117.0 136.773026 2923.0 141.97084 2444.0 147.044312 3362.0 160.039703 16339.0 173.046539 4064.0 177.616882 3042.0 186.055969 22477.0 215.536087 2507.0 217.479126 2854.0 250.08728 12269.0 251.072311 4584.0 266.083252 13827.0 280.097809 30513.0 281.106995 3932.0 290.082947 4678.0 293.069458 183140.0 294.077118 95585.0 301.091095 2935.0 306.077148 9874.0 308.092712 635389.0 309.101044 55077.0 324.124054 2293748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106796 PEPMASS=370.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc(C(C)=O)c2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+ INCHIAUX=GCBFLLRSFHXBHN-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106796 SCANS=4362 50.86866 2372.0 71.463707 2328.0 71.535973 2595.0 82.408562 3609.0 104.298576 2575.0 111.008087 2609.0 116.928391 16260.0 133.029297 3830.0 134.060883 9946.0 160.039764 5267.0 186.055664 5777.0 209.735703 11880.0 280.097229 4407.0 293.069031 28918.0 294.077759 29273.0 308.092865 270466.0 309.100739 24521.0 324.124054 1197166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106797 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=medroxyprogesterone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106797 SCANS=4363 55.0182 22272.0 55.054668 36036.0 60.01368 18059.0 66.779152 20833.0 67.054512 209983.0 69.034126 23437.0 69.070183 119108.0 71.049347 18504.0 79.054382 167138.0 81.069931 288767.0 83.04393 36215.0 83.049309 796842.0 83.054962 27264.0 83.08596 25691.0 85.064934 126811.0 87.043854 32387.0 91.054367 79741.0 92.35463 30406.0 93.069939 293284.0 95.049217 44160.0 95.085548 581856.0 96.369797 22475.0 97.064774 11969010.0 99.080406 163807.0 105.069794 255368.0 107.085373 480842.0 109.064468 148097.0 109.101372 245947.0 111.080299 202012.0 117.069298 25678.0 119.085442 487234.0 121.064423 85788.0 121.100998 457652.0 123.080299 27717954.0 125.095627 38840.0 127.076134 27557.0 131.085052 189376.0 133.10083 456010.0 135.080276 249950.0 135.116425 235642.0 137.095978 1420558.0 143.086014 171858.0 145.101059 692528.0 147.080338 37460.0 147.116638 477654.0 149.095535 196778.0 149.132675 166616.0 151.111252 140851.0 155.085739 22534.0 157.100967 297309.0 159.116592 529541.0 161.096298 189532.0 161.132599 400412.0 163.111649 521845.0 163.148193 108759.0 165.127548 100078.0 167.427734 22858.0 169.10054 196427.0 171.11676 455725.0 173.096649 50071.0 173.132217 856307.0 175.111908 251729.0 175.131073 42743.0 175.147949 536865.0 177.127472 570014.0 177.163269 41328.0 181.100861 22271.0 183.116852 180574.0 185.095764 24955.0 185.132126 402812.0 187.112213 210281.0 187.147888 460475.0 189.127228 399492.0 189.163544 112323.0 191.142715 495693.0 195.065216 102166.0 195.116302 110740.0 197.13208 344842.0 199.111984 41418.0 199.147598 397120.0 201.127197 91577.0 201.163773 158068.0 203.142303 319227.0 203.178925 96967.0 205.158371 581088.0 209.132477 109582.0 211.014435 30617.0 211.147919 323025.0 213.126724 117502.0 213.162949 311769.0 214.13475 159997.0 215.142151 436384.0 215.17923 25686.0 217.120193 24602.0 217.158081 328050.0 221.133118 35010.0 223.148163 139531.0 225.162979 316840.0 227.142883 48679.0 227.179062 415833.0 229.157913 191449.0 231.174225 209893.0 233.153778 40382.0 235.14566 80750.0 235.170807 24921.0 237.163132 81637.0 239.143112 234202.0 239.178238 173497.0 241.159058 77415.0 241.194534 113406.0 243.173859 126723.0 245.188797 250016.0 249.162064 49670.0 251.178299 213117.0 253.159027 100024.0 253.193085 33423.0 255.175247 146293.0 257.15329 895702.0 257.188568 168442.0 259.204987 137561.0 265.195557 164901.0 266.202698 109777.0 267.17514 85263.0 267.210175 1254887.0 269.189941 393748.0 271.204498 41832.0 273.184418 131799.0 275.163635 996806.0 275.197174 50557.0 281.225525 89084.0 283.206085 222881.0 284.213501 213936.0 285.220795 1427567.0 287.201721 46206.0 289.795685 28614.0 291.210419 303939.0 299.23642 107619.0 301.216095 79216.0 303.23233 111961.0 309.220642 1659162.0 327.231262 3721408.0 345.241791 80165128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106798 PEPMASS=389.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=medroxyprogesterone CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106798 SCANS=4364 92.365356 2721.0 107.956284 2588.0 109.329659 2169.0 184.95105 4272.0 320.885834 3467.0 379.404358 2506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106799 PEPMASS=405.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(piperidylcarbonyl)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(C(=O)N2CCCCC2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H24N2O4/c27-21(20-16-18-6-2-3-7-22(18)30-24(20)29)12-13-25-19-10-8-17(9-11-19)23(28)26-14-4-1-5-15-26/h2-3,6-11,16,25H,1,4-5,12-15H2 INCHIAUX=DBIBYDRSXVJOEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106799 SCANS=4365 59.54221 2733.0 66.758102 2932.0 69.070152 16877.0 82.415337 3142.0 97.029472 3223.0 112.075821 32728.0 120.044601 26979.0 132.044357 78286.0 154.58667 2542.0 189.054474 37719.0 191.033661 3952.0 201.054428 45739.0 209.504044 5735.0 217.133316 1939403.0 272.907776 2752.0 284.1828 2915.0 302.079895 33128.0 303.204559 4807.0 303.6138 2934.0 320.091248 183398.0 387.169464 190195.0 405.179962 886825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106800 PEPMASS=427.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(piperidylcarbonyl)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(C(=O)N2CCCCC2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H24N2O4/c27-21(20-16-18-6-2-3-7-22(18)30-24(20)29)12-13-25-19-10-8-17(9-11-19)23(28)26-14-4-1-5-15-26/h2-3,6-11,16,25H,1,4-5,12-15H2 INCHIAUX=DBIBYDRSXVJOEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106800 SCANS=4366 74.993279 3897.0 84.810204 3807.0 85.57959 3272.0 87.12606 4028.0 118.666328 4674.0 191.149048 4602.0 197.019302 4668.0 211.036118 267522.0 217.133499 7638.0 223.011703 5578.0 223.03624 96668.0 227.11554 36080.0 239.114975 562919.0 253.130585 175738.0 280.14032 9265.0 294.160767 4165.0 424.872345 7547.0 425.151825 6582.0 427.162018 17630986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106801 PEPMASS=403.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(piperidylcarbonyl)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(C(=O)N2CCCCC2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H24N2O4/c27-21(20-16-18-6-2-3-7-22(18)30-24(20)29)12-13-25-19-10-8-17(9-11-19)23(28)26-14-4-1-5-15-26/h2-3,6-11,16,25H,1,4-5,12-15H2 INCHIAUX=DBIBYDRSXVJOEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106801 SCANS=4367 55.307701 2673.0 68.785149 2825.0 75.023628 2659.0 78.380898 2515.0 80.271912 2703.0 104.2995 3204.0 117.034782 14674.0 118.672462 3373.0 119.0504 138952.0 143.051147 9768.0 144.103745 2752.0 145.029861 50998.0 172.480026 2541.0 173.061874 6936.0 187.040375 394186.0 203.11937 767641.0 254.986298 3198.0 257.130219 3902.0 265.884491 2629.0 298.993256 4785.0 353.857483 2780.0 402.986542 22716.0 403.166748 144198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106802 PEPMASS=280.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-ethylphenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 INCHI=InChI=1S/C18H17NO2/c1-2-13-7-9-16(10-8-13)19-18(20)15-11-14-5-3-4-6-17(14)21-12-15/h3-11H,2,12H2,1H3,(H,19,20) INCHIAUX=FYJJDACCKKEDKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106802 SCANS=4368 63.687111 19014.0 67.790581 17627.0 73.958351 22650.0 79.054443 78665.0 91.276138 18796.0 93.070168 28427.0 94.065353 76580.0 102.964218 21846.0 103.0541 274320.0 104.293716 27897.0 105.063133 24589.0 105.069801 193609.0 106.065193 410834.0 107.049088 1537432.0 115.054161 1871036.0 120.080719 1021000.0 121.028793 30301.0 121.088547 1300930.0 122.096458 389726.0 130.064529 34364.0 131.049088 1798329.0 133.064728 1029978.0 134.096375 1964466.0 146.096298 78229.0 147.043884 46469.0 148.075485 665375.0 158.06012 243033.0 158.096512 681777.0 159.044022 25675904.0 160.075378 787410.0 160.111877 26403.0 171.067719 24087.0 174.091263 4612507.0 177.054642 577847.0 186.091232 16154317.0 187.098373 82578.0 193.320831 18289.0 195.661713 22348.0 200.070694 34998.0 219.105042 27616.0 223.099396 130121.0 224.1073 92094.0 226.122467 1639758.0 227.117767 121989.0 233.083328 152910.0 234.091492 187824.0 234.127411 161767.0 237.11528 25998.0 238.121674 94302.0 247.098862 389375.0 251.088669 22876.0 252.103104 113823.0 252.137756 1305021.0 262.122284 2951140.0 265.109406 43908.0 279.123138 34413.0 280.132874 45363868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106803 PEPMASS=278.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-ethylphenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 INCHI=InChI=1S/C18H17NO2/c1-2-13-7-9-16(10-8-13)19-18(20)15-11-14-5-3-4-6-17(14)21-12-15/h3-11H,2,12H2,1H3,(H,19,20) INCHIAUX=FYJJDACCKKEDKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106803 SCANS=4369 55.388519 2184.0 62.41465 2441.0 74.961723 2784.0 89.144737 2597.0 97.441521 3082.0 101.588463 2423.0 117.035133 4166.0 119.049408 2296.0 120.081947 13109.0 130.042068 3381.0 131.050339 1472615.0 145.029739 11506.0 147.045074 2954.0 151.151581 2585.0 157.998169 2660.0 175.039627 3172.0 220.684921 3030.0 234.128952 3356.0 235.112564 3049.0 278.118744 1224673.0 285.395416 2445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106804 PEPMASS=314.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-ethylphenyl)carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 INCHI=InChI=1S/C18H17NO2/c1-2-13-7-9-16(10-8-13)19-18(20)15-11-14-5-3-4-6-17(14)21-12-15/h3-11H,2,12H2,1H3,(H,19,20) INCHIAUX=FYJJDACCKKEDKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106804 SCANS=4370 62.76939 2302.0 74.020119 2526.0 80.50164 2460.0 82.416771 2327.0 83.289108 2031.0 131.049927 3516.0 177.886322 2442.0 208.866928 9412.0 227.459915 2291.0 229.073288 2541.0 278.117279 4514.0 321.286804 2341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106805 PEPMASS=302.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-ethylphenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 INCHI=InChI=1S/C18H17NO2/c1-2-13-7-9-16(10-8-13)19-18(20)15-11-14-5-3-4-6-17(14)21-12-15/h3-11H,2,12H2,1H3,(H,19,20) INCHIAUX=FYJJDACCKKEDKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106805 SCANS=4371 53.355839 2180.0 63.25386 2183.0 82.403976 2339.0 84.358818 2715.0 104.295601 2627.0 132.420517 2195.0 143.897461 2384.0 254.170364 2525.0 302.114868 352595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106806 PEPMASS=398.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-10-14(22-18(27-10)12-5-7-13(26-4)8-6-12)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=OZMZVTIUAKGATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106806 SCANS=4372 66.580353 3743.0 69.033997 4233.0 70.803513 3741.0 82.38485 3429.0 92.3666 3813.0 104.270393 3402.0 133.064865 12232.0 134.059875 743145.0 135.044006 5791.0 136.192444 3679.0 187.062622 8011.0 188.381653 3430.0 197.048874 58189.0 201.34639 5630.0 202.086014 9244874.0 243.112503 21190.0 262.142639 5424.0 265.070679 3662.0 269.176361 3507.0 398.127289 2481236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106807 PEPMASS=420.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-10-14(22-18(27-10)12-5-7-13(26-4)8-6-12)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=OZMZVTIUAKGATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106807 SCANS=4373 52.356972 3321.0 65.53569 3244.0 74.245552 3137.0 91.137939 3593.0 104.273552 3682.0 105.668098 3165.0 128.540115 3498.0 134.059921 124033.0 156.471252 2915.0 202.086105 945285.0 218.022995 143244.0 219.030914 552724.0 242.149368 2914.0 405.082825 3808.0 413.457916 4306.0 420.109314 3941958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106808 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-10-14(22-18(27-10)12-5-7-13(26-4)8-6-12)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=OZMZVTIUAKGATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106808 SCANS=4374 74.728127 2216.0 75.169937 2439.0 92.391724 3419.0 92.799538 2393.0 119.277298 2174.0 163.062592 3881.0 185.423782 2387.0 191.946701 5061.0 193.019119 4833.0 194.026703 339555.0 195.0345 88713.0 233.405334 2875.0 298.681 2311.0 396.113434 274443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106809 PEPMASS=360.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CAPECITABINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(O)=Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106809 SCANS=4375 71.085892 96467.0 73.028549 4033.0 96.803101 3074.0 118.660477 3649.0 130.041107 770836.0 139.511719 2826.0 156.019928 6972.0 174.030884 1598484.0 244.108978 3823786.0 245.097412 3352.0 289.170929 3398.0 346.752289 3664.0 360.154785 40835.0 367.737396 3065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106810 PEPMASS=358.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CAPECITABINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(O)=Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106810 SCANS=4376 57.084209 2150.0 59.075619 2311.0 61.31245 2378.0 62.479382 2241.0 104.312851 2433.0 107.024017 2344.0 115.842751 2489.0 118.122047 2083.0 125.014954 3722.0 153.01004 28927.0 154.005661 323596.0 155.082291 4711.0 199.088837 13333.0 210.137115 3706.0 211.686798 3015.0 221.092743 3550.0 242.094879 17144.0 251.293991 2539.0 284.105377 5698.0 292.484528 2938.0 358.14209 1020562.0 379.842865 2778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106811 PEPMASS=382.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CAPECITABINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(O)=Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106811 SCANS=4377 50.992229 3174.0 60.5411 3098.0 67.082649 3370.0 69.53907 3352.0 76.602112 3053.0 79.220688 2415.0 99.322746 2935.0 104.293137 3044.0 115.871483 2673.0 118.662987 2710.0 119.393806 2955.0 152.009033 5941.0 152.022919 179804.0 160.880585 3620.0 178.001785 27551.0 184.79158 2948.0 247.960968 3249.0 248.510818 2935.0 264.96817 3306.0 265.083588 3451.0 266.090759 4659835.0 267.221405 4279.0 284.101868 14605.0 307.115784 28476.0 341.054962 3989.0 382.137787 1087581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106812 PEPMASS=717.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CAPECITABINE CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(O)=Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106812 SCANS=4378 55.76862 2910.0 104.312271 4333.0 153.010559 3679.0 154.005646 53345.0 207.781357 6620.0 207.80423 6218.0 222.185822 3121.0 315.033661 3897.0 339.37384 3537.0 358.141968 303376.0 417.241486 3095.0 471.175812 3400.0 555.389893 3843.0 566.021606 3349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106813 PEPMASS=351.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl morpholin-4-yl ketone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C21H22N2O3/c1-15-18-13-17(26-14-16-5-3-2-4-6-16)7-8-19(18)22-20(15)21(24)23-9-11-25-12-10-23/h2-8,13,22H,9-12,14H2,1H3 INCHIAUX=QDPVAKMAFHOZNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106813 SCANS=4379 56.58223 3429.0 60.04496 3058.0 63.618931 3702.0 66.420219 3014.0 70.029129 364302.0 73.773567 2842.0 73.94413 3930.0 88.075661 5224.0 91.054321 161571.0 92.365768 4130.0 92.606483 3268.0 93.07959 3245.0 93.448334 2991.0 95.810463 2941.0 104.270439 3404.0 107.066467 3473.0 114.054947 981471.0 118.63678 4171.0 145.051498 25934.0 160.039154 54094.0 173.047028 684454.0 190.049896 4286.0 208.111847 7885.0 218.096634 4243.0 220.11116 5696.0 235.098801 6119.0 236.106293 28710.0 249.079025 5429.0 256.643311 3376.0 259.107086 31238.0 260.111847 24306.0 262.995728 5509.0 264.101593 7416412.0 265.216034 6908.0 268.641266 3888.0 273.122253 40272.0 291.007263 3534.0 309.165375 4082.0 315.320984 3249.0 351.169861 2419329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106814 PEPMASS=701.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl morpholin-4-yl ketone CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C21H22N2O3/c1-15-18-13-17(26-14-16-5-3-2-4-6-16)7-8-19(18)22-20(15)21(24)23-9-11-25-12-10-23/h2-8,13,22H,9-12,14H2,1H3 INCHIAUX=QDPVAKMAFHOZNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106814 SCANS=4380 60.044762 3964.0 70.02507 6484.0 70.029114 139025.0 75.75721 3463.0 77.492416 3879.0 82.385902 5390.0 85.698883 3855.0 88.454483 3954.0 91.054337 61271.0 92.361862 6103.0 95.955437 4329.0 114.05497 488686.0 136.189209 4358.0 140.513199 3934.0 145.052948 5134.0 160.038559 7160.0 164.040558 3707.0 173.047073 139608.0 208.878571 5589.0 208.89682 5219.0 236.596329 4442.0 259.108032 14947.0 264.101685 3721311.0 273.121735 8372.0 316.666504 4405.0 351.170013 4724700.0 525.245667 3814.0 701.329468 7267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106815 PEPMASS=349.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl morpholin-4-yl ketone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C21H22N2O3/c1-15-18-13-17(26-14-16-5-3-2-4-6-16)7-8-19(18)22-20(15)21(24)23-9-11-25-12-10-23/h2-8,13,22H,9-12,14H2,1H3 INCHIAUX=QDPVAKMAFHOZNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106815 SCANS=4381 50.075668 2264.0 62.332748 2160.0 76.535629 2462.0 102.870613 2385.0 144.045471 2459.0 145.053314 35065.0 171.264572 2898.0 189.043015 19227.0 203.028229 2641.0 210.551407 5058.0 213.067169 5807.0 228.090073 16718.0 232.984726 4921.0 236.107605 5555.0 242.986206 3383.0 254.985687 3396.0 258.101227 1421929.0 282.421906 2709.0 282.981903 11854.0 304.982208 4223.0 328.983551 22515.0 348.985718 58550.0 349.155792 280050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106816 PEPMASS=385.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl morpholin-4-yl ketone CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C21H22N2O3/c1-15-18-13-17(26-14-16-5-3-2-4-6-16)7-8-19(18)22-20(15)21(24)23-9-11-25-12-10-23/h2-8,13,22H,9-12,14H2,1H3 INCHIAUX=QDPVAKMAFHOZNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106816 SCANS=4382 50.631039 2132.0 52.06432 2407.0 56.52317 2455.0 60.547039 2340.0 73.96357 3088.0 79.661507 2225.0 92.388023 2833.0 110.713966 2129.0 112.985741 152152.0 112.994743 4910.0 118.671547 2613.0 180.898758 3664.0 180.973358 34257.0 190.912567 2737.0 195.583481 2511.0 208.586258 2748.0 209.08963 2372.0 248.959946 47532.0 254.98671 5303.0 258.100983 14664.0 274.881348 2625.0 277.082062 2533.0 278.986328 9815.0 279.820679 2364.0 316.947784 5648.0 320.977783 11261.0 344.978455 15640.0 349.155731 13739.0 364.982483 14209.0 366.985382 10237.0 384.983429 33096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106817 PEPMASS=241.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[5-(methoxycarbonyl)-6,7-diazaspiro[2.4]hept-6-en-5-yl]propanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC1(C(=O)OC)CC2(CC2)N=N1 INCHI=InChI=1S/C11H16N2O4/c1-16-8(14)3-4-11(9(15)17-2)7-10(5-6-10)12-13-11/h3-7H2,1-2H3 INCHIAUX=BEVLZDHMHMPEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106817 SCANS=4383 51.023529 3104.0 52.645229 2615.0 53.03899 36164.0 55.018311 55678.0 62.22459 2681.0 63.90884 2621.0 67.023209 2803.0 73.97438 3113.0 76.523132 2686.0 77.038597 8050.0 79.054443 286878.0 81.033562 4683.0 81.069893 22937.0 82.423927 3491.0 85.064842 5264.0 85.494614 2697.0 91.054268 244801.0 92.402313 3158.0 93.069923 1750592.0 95.049088 25808.0 95.085518 32568.0 97.064812 4065.0 103.054062 287552.0 104.315933 3642.0 105.069504 6497.0 107.048889 52500.0 109.064636 16122.0 111.080254 226919.0 113.059402 28674.0 120.719643 3834.0 121.064613 2726487.0 123.080238 58800.0 125.095879 171845.0 135.07991 13570.0 137.059433 41281.0 139.075104 181783.0 141.054428 40251.0 149.059418 439552.0 153.090698 541557.0 181.085526 317373.0 209.090912 12992.0 235.974976 3186.0 241.047195 4500.0 241.117752 140945.0 246.060471 3178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106818 PEPMASS=263.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[5-(methoxycarbonyl)-6,7-diazaspiro[2.4]hept-6-en-5-yl]propanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC1(C(=O)OC)CC2(CC2)N=N1 INCHI=InChI=1S/C11H16N2O4/c1-16-8(14)3-4-11(9(15)17-2)7-10(5-6-10)12-13-11/h3-7H2,1-2H3 INCHIAUX=BEVLZDHMHMPEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106818 SCANS=4384 56.540451 2354.0 58.34634 2469.0 66.760048 2176.0 71.439957 2072.0 75.224533 2101.0 82.58297 2365.0 84.959702 2952.0 104.317497 2518.0 138.08226 2422.0 154.899796 2299.0 164.047241 2431.0 195.060959 3045.0 207.062225 9232.0 213.742249 2319.0 235.093719 109043.0 236.017731 2248.0 239.931595 5198.0 246.869492 2278.0 263.099731 981575.0 265.60733 2076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106819 PEPMASS=428.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-7-6-8-14(27-4)16(12)28-5)9-30-20-24-15-17(25(20)3)21-11(2)22-18(15)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=XQSRBHJKYQWLRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106819 SCANS=4385 52.535629 4236.0 69.033813 18647.0 73.943863 5679.0 75.222687 4256.0 76.986153 4933.0 79.05452 5466.0 92.363449 3987.0 96.044098 7671.0 98.530037 4180.0 103.05394 54448.0 104.049294 39738.0 105.069817 46134.0 109.064888 4557.0 117.069893 6193.0 120.056488 6225.0 121.064857 26436.0 130.065582 64260.0 131.049026 54655.0 132.044571 32059.0 133.064514 8787.0 133.542679 4443.0 135.080429 140571.0 137.059677 353536.0 144.057297 5449.0 144.080673 19830.0 145.064835 28214.0 146.061172 5306.0 147.068268 8137.0 148.052017 21704.0 148.075516 25519.0 149.047485 21326.0 149.059509 16524.0 150.055405 7460.0 151.039734 9077.0 157.052277 72883.0 158.060013 276987.0 159.067398 19738.0 160.052475 15613.0 160.075439 10280.0 161.059494 99665.0 161.083252 8665.0 162.056564 20592.0 162.067474 385903.0 162.091309 20956.0 163.075317 64741.0 164.070465 844251.0 172.07605 48075.0 173.060608 8661.0 174.055023 20391.0 175.062088 23045.0 175.076599 36688.0 188.069702 52978.0 189.07869 60998.0 190.086075 526949.0 197.049713 23447.0 200.069885 67438.0 201.078751 18668.0 202.08725 47340.0 203.069717 22245.0 204.066498 6959.0 204.102951 39525.0 215.092712 6159.0 216.066406 9095.0 217.072708 176738.0 218.080231 56622.0 231.183029 26256.0 232.096603 19554504.0 233.014969 22706.0 252.8367 4582.0 273.122009 36875.0 309.028809 4330.0 331.843018 5392.0 428.13797 6385188.0 430.442291 6643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106820 PEPMASS=450.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-7-6-8-14(27-4)16(12)28-5)9-30-20-24-15-17(25(20)3)21-11(2)22-18(15)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=XQSRBHJKYQWLRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106820 SCANS=4386 61.862801 4023.0 74.479553 4167.0 83.461456 3387.0 103.054337 4009.0 104.266708 4060.0 105.06955 6800.0 125.463898 3960.0 130.064728 4432.0 131.049301 3779.0 135.080505 24562.0 136.189392 3799.0 137.059692 40787.0 145.065018 4972.0 149.048416 4188.0 157.051666 6025.0 158.059998 56031.0 159.066849 4646.0 160.050339 3902.0 161.059677 8315.0 162.067551 70172.0 163.075363 5857.0 164.070175 122240.0 172.076004 7570.0 186.053024 16513.0 188.069901 9273.0 189.078583 5367.0 190.08609 104493.0 200.069733 7450.0 204.066788 5142.0 217.014999 9645.0 217.073349 116679.0 218.023041 354091.0 219.030945 1238452.0 232.096634 2389059.0 238.046432 36082.0 239.054382 58609.0 240.062439 171822.0 255.089981 4740.0 271.045166 21668.0 287.076691 16295.0 346.765137 4141.0 392.0784 113545.0 406.092712 41130.0 420.073212 213406.0 434.088959 77399.0 435.096344 338011.0 449.11319 4597.0 450.120117 12934260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106821 PEPMASS=426.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-7-6-8-14(27-4)16(12)28-5)9-30-20-24-15-17(25(20)3)21-11(2)22-18(15)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=XQSRBHJKYQWLRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106821 SCANS=4387 51.32246 2153.0 74.099426 2208.0 87.502419 2176.0 104.029449 2304.0 108.841103 2868.0 118.219978 2565.0 125.535789 2392.0 163.062485 4805.0 188.987122 2756.0 193.019104 5407.0 194.026749 259962.0 195.034653 69702.0 209.050507 44113.0 426.124237 208500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106822 PEPMASS=408.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-2-[(4-iodophenyl)amino]-4-oxo-4-phenylbut-2-enoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=CC(=O)c1ccccc1)Nc1ccc(I)cc1 INCHI=InChI=1S/C17H14INO3/c1-22-17(21)15(19-14-9-7-13(18)8-10-14)11-16(20)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11+ INCHIAUX=SIPWMMYQAMLGJU-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106822 SCANS=4388 53.038952 22734.0 82.393097 2539.0 95.049294 4276.0 103.054169 259171.0 105.033463 693750.0 121.450638 2703.0 136.195145 3454.0 137.709229 2799.0 161.722351 3382.0 193.088272 58358.0 203.057861 3853.0 204.065063 46428.0 206.655106 3104.0 207.928345 3099.0 212.155685 4629.0 217.945526 37280.0 220.075531 58826.0 221.083221 207526.0 222.091537 17473.0 232.075241 46261.0 245.940216 56422.0 248.070892 31090.0 249.077988 14335.0 253.072556 23043.0 264.1008 18166.0 269.940216 15194.0 280.097076 3144.0 287.950867 33610.0 347.987274 200067.0 375.982178 853512.0 389.998108 14078.0 408.008362 1501472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106823 PEPMASS=429.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-2-[(4-iodophenyl)amino]-4-oxo-4-phenylbut-2-enoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=CC(=O)c1ccccc1)Nc1ccc(I)cc1 INCHI=InChI=1S/C17H14INO3/c1-22-17(21)15(19-14-9-7-13(18)8-10-14)11-16(20)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11+ INCHIAUX=SIPWMMYQAMLGJU-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106823 SCANS=4389 53.616699 2635.0 94.927101 2792.0 97.600723 2763.0 101.809837 2542.0 152.23616 2437.0 154.077835 2450.0 311.293976 3337.0 331.382843 2803.0 389.234283 9646.0 429.990356 1235269.0 430.390533 5667.0 448.002228 3361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106824 PEPMASS=405.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl (2E)-2-[(4-iodophenyl)amino]-4-oxo-4-phenylbut-2-enoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=CC(=O)c1ccccc1)Nc1ccc(I)cc1 INCHI=InChI=1S/C17H14INO3/c1-22-17(21)15(19-14-9-7-13(18)8-10-14)11-16(20)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11+ INCHIAUX=SIPWMMYQAMLGJU-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106824 SCANS=4390 59.111992 2346.0 60.352112 2777.0 73.953087 3867.0 81.711708 2192.0 82.395683 2342.0 92.376663 2553.0 92.388786 2322.0 101.039833 66393.0 118.371338 2471.0 118.651237 2511.0 122.280746 2267.0 126.905159 219124.0 135.60231 2434.0 144.045532 44654.0 173.351395 2965.0 240.614975 2702.0 268.745667 2636.0 317.012512 2694.0 329.978149 10541.0 345.974091 78959.0 377.998199 18032.0 405.995087 436884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106825 PEPMASS=285.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azaprop-1-enyl)(4-amino(1,2,5-oxadiazol-3-yl))carboxami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C(O)c1nonc1N)c1c[nH]c2ccccc12 INCHI=InChI=1S/C13H12N6O2/c1-7(9-6-15-10-5-3-2-4-8(9)10)16-17-13(20)11-12(14)19-21-18-11/h2-6,15H,1H3,(H2,14,19)(H,17,20)/b16-7+ INCHIAUX=CRVCJBTZXIPJAO-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106825 SCANS=4391 56.03735 12686.0 56.439861 13355.0 57.045109 15015.0 63.023621 12979.0 65.038971 65435.0 66.118347 10738.0 67.417229 10977.0 86.034653 19048.0 89.038872 16905.0 91.224854 10952.0 92.049744 27106.0 98.034927 102547.0 110.035133 16607.0 111.042931 53067.0 115.054337 115775.0 116.049423 305076.0 117.057404 146358.0 118.065048 608332.0 120.043823 14448.0 130.065125 246413.0 132.044388 47554.0 133.051987 64097.0 134.060226 50159.0 138.053589 1882606.0 140.522171 15858.0 142.052719 543380.0 142.064987 5083279.0 143.060196 130314.0 143.072083 18699.0 144.056458 22100.0 144.080872 88431.0 156.066513 15362.0 157.075974 17579564.0 158.083679 581787.0 158.097717 22556.0 160.076401 13475.0 168.051407 647005.0 170.069916 13867.0 172.086899 187205.0 173.095413 63522.0 174.102341 44803.0 182.084229 52032.0 183.091537 95409.0 184.086563 256188.0 185.070557 506831.0 197.071121 56409.0 198.10228 172517.0 199.097137 26944.0 200.081528 421974.0 200.103043 14351.0 209.08168 27316.0 211.096497 109348.0 212.090302 203188.0 212.430542 18582.0 213.089401 134068.0 225.075851 21689.0 226.106964 111852.0 227.092407 1513910.0 227.112427 56805.0 237.099167 95445.0 238.08606 21175.0 240.087845 148649.0 243.087479 491367.0 244.082901 16578.0 255.111115 420691.0 267.099365 50400.0 285.10907 40377012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106826 PEPMASS=283.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azaprop-1-enyl)(4-amino(1,2,5-oxadiazol-3-yl))carboxami de CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C(O)c1nonc1N)c1c[nH]c2ccccc12 INCHI=InChI=1S/C13H12N6O2/c1-7(9-6-15-10-5-3-2-4-8(9)10)16-17-13(20)11-12(14)19-21-18-11/h2-6,15H,1H3,(H2,14,19)(H,17,20)/b16-7+ INCHIAUX=CRVCJBTZXIPJAO-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106826 SCANS=4392 54.468479 2320.0 57.009159 2358.0 61.52895 2173.0 66.378464 2399.0 73.96212 2595.0 76.015808 2644.0 82.409531 2697.0 84.020088 52335.0 87.428413 2061.0 104.302467 2676.0 127.025963 41642.0 142.066025 23703.0 146.961685 3766.0 152.978577 5119.0 155.06105 5085.0 166.036591 4743.0 169.712341 2173.0 198.066971 79931.0 225.078018 53174.0 241.072815 70484.0 242.989151 2850.0 262.996857 3061.0 283.00238 55001.0 283.094635 504700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106827 PEPMASS=307.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azaprop-1-enyl)(4-amino(1,2,5-oxadiazol-3-yl))carboxami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C(O)c1nonc1N)c1c[nH]c2ccccc12 INCHI=InChI=1S/C13H12N6O2/c1-7(9-6-15-10-5-3-2-4-8(9)10)16-17-13(20)11-12(14)19-21-18-11/h2-6,15H,1H3,(H2,14,19)(H,17,20)/b16-7+ INCHIAUX=CRVCJBTZXIPJAO-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106827 SCANS=4393 81.006287 3640.0 104.283798 3069.0 114.054817 5106.0 118.653168 2513.0 125.060516 4029.0 125.276016 2276.0 135.044037 232265.0 136.209641 3107.0 144.080444 8399.0 144.634644 2706.0 156.080872 30765.0 162.055588 3339.0 176.070633 3640.0 222.063843 28379.0 249.074295 57717.0 265.069214 11579.0 307.091125 867289.0 307.143494 131497.0 348.116516 10561.0 373.740295 2390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106828 PEPMASS=381.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[d]1,3-dioxolan-5-yl 3-amino-4-methyl-6-(trifluoromethyl)thiopheno[2,3 -b]pyridin-2-yl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc4c(c3)OCO4)c(N)c12 INCHI=InChI=1S/C17H11F3N2O3S/c1-7-4-11(17(18,19)20)22-16-12(7)13(21)15(26-16)14(23)8-2-3-9-10(5-8)25-6-24-9/h2-5H,6,21H2,1H3 INCHIAUX=ADHHBYXRSFZWLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106828 SCANS=4394 55.528412 3483.0 66.381416 3270.0 70.529823 3369.0 82.387993 3487.0 84.716621 2727.0 136.192047 4101.0 138.942535 3136.0 144.444595 3242.0 149.023071 165616.0 160.785339 3198.0 204.008087 7662.0 206.023697 13986.0 230.077637 3136.0 231.019592 206802.0 233.032181 3478.0 239.007706 58704.0 259.014313 3118701.0 272.044098 6946.0 303.040619 3128.0 311.045898 7469.0 353.057892 6765.0 360.035278 5437.0 361.044525 14659.0 363.041992 3323.0 365.018463 2999.0 380.042938 4964.0 381.05069 5479331.0 382.98288 3569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106829 PEPMASS=461.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-naph thylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C28H32N2O4/c1-34-25-17-20(12-13-24(25)31)27-22-10-4-5-14-28(22,33)15-16-30(27)18-26(32)29-23-11-6-8-19-7-2-3-9-21(19)23/h2-3,6-9,11-13,17,22,27,31,33H,4-5,10,14-16,18H2,1H3,(H,29,32) INCHIAUX=LCAMLBZQFNLJDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106829 SCANS=4395 54.20512 5003.0 56.049931 646712.0 66.750748 4283.0 67.054581 151791.0 69.070122 5731.0 79.054398 8833.0 81.070168 34290.0 84.044548 74232.0 91.05442 16172.0 93.070107 8405.0 107.085548 43330.0 109.064323 8566.0 109.101089 131710.0 119.085426 79475.0 122.096397 5250.0 125.059753 8039.0 129.06987 21537.0 131.048309 32060.0 134.096054 7578.0 136.112061 111841.0 137.059586 832553.0 141.069901 6565.0 143.048615 8050.0 144.080643 1266681.0 145.065063 6054.0 148.051331 5504.0 148.111328 9887.0 151.07489 25518.0 153.054764 35052.0 156.080643 3700853.0 157.064362 34967.0 161.05867 4571.0 163.075211 157682.0 164.070206 157522.0 168.082291 6216.0 170.096252 812958.0 171.080765 7147.0 171.116348 65850.0 175.075134 49388.0 182.095734 8438.0 184.074738 58448.0 185.094208 39865.0 187.075226 20982.0 189.090698 88122.0 195.091644 43781.0 199.111542 166523.0 201.102036 869283.0 209.107086 26754.0 211.111435 29571.0 213.101929 3172893.0 213.594254 4425.0 215.105499 5582.0 217.12178 24115.0 227.117523 2853935.0 229.121887 20094.0 230.116425 6597.0 231.137589 311464.0 240.137299 23020.0 243.137482 207309.0 244.133743 9892.0 248.165024 19246.0 257.141083 18362.0 258.149628 21482.0 259.156189 25581.0 272.163849 365992.0 278.120331 5520.0 290.174591 134818.0 307.179962 206654.0 319.180023 8748.0 335.138062 252960.0 337.189178 17508.0 374.874054 5429.0 443.231903 3060457.0 458.678925 8891.0 461.242584 12390975.0 463.823364 7870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106830 PEPMASS=505.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-naph thylacetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C28H32N2O4/c1-34-25-17-20(12-13-24(25)31)27-22-10-4-5-14-28(22,33)15-16-30(27)18-26(32)29-23-11-6-8-19-7-2-3-9-21(19)23/h2-3,6-9,11-13,17,22,27,31,33H,4-5,10,14-16,18H2,1H3,(H,29,32) INCHIAUX=LCAMLBZQFNLJDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106830 SCANS=4396 76.022079 2421.0 85.795326 2445.0 88.716827 2137.0 92.407928 3906.0 123.045708 4391.0 125.047981 2804.0 130.188553 2488.0 139.390778 2479.0 164.928558 3223.0 199.088028 244415.0 208.458008 12657.0 259.135193 9715.0 317.164612 18605.0 335.177124 29691.0 368.888336 3436.0 459.229309 218351.0 495.511322 2952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106831 PEPMASS=459.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-naph thylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C28H32N2O4/c1-34-25-17-20(12-13-24(25)31)27-22-10-4-5-14-28(22,33)15-16-30(27)18-26(32)29-23-11-6-8-19-7-2-3-9-21(19)23/h2-3,6-9,11-13,17,22,27,31,33H,4-5,10,14-16,18H2,1H3,(H,29,32) INCHIAUX=LCAMLBZQFNLJDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106831 SCANS=4397 75.039383 2906.0 92.406563 4438.0 108.021248 16420.0 118.687019 3732.0 123.044968 64259.0 142.065979 82295.0 148.113068 59028.0 198.349823 3255.0 199.08757 2932443.0 211.087952 12558.0 225.102829 6925.0 244.110352 28255.0 259.13382 181040.0 316.153687 3374.0 317.165649 112263.0 335.176819 399229.0 459.22937 1065449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106832 PEPMASS=483.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-naph thylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C28H32N2O4/c1-34-25-17-20(12-13-24(25)31)27-22-10-4-5-14-28(22,33)15-16-30(27)18-26(32)29-23-11-6-8-19-7-2-3-9-21(19)23/h2-3,6-9,11-13,17,22,27,31,33H,4-5,10,14-16,18H2,1H3,(H,29,32) INCHIAUX=LCAMLBZQFNLJDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106832 SCANS=4398 62.586319 2718.0 82.406052 4050.0 92.383247 3575.0 93.357964 2664.0 98.117859 3136.0 137.682098 2988.0 158.688507 2689.0 249.102768 3372.0 343.973206 2936.0 465.21344 27772.0 466.459106 3151.0 483.22467 2901419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106833 PEPMASS=344.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-phenyl-6-(phenylmethoxy)hydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(OCc3ccccc3)cc2c(O)c1-c1ccccc1 INCHI=InChI=1S/C22H17NO3/c24-21-18-13-17(26-14-15-7-3-1-4-8-15)11-12-19(18)23-22(25)20(21)16-9-5-2-6-10-16/h1-13H,14H2,(H2,23,24,25) INCHIAUX=CZIICUJFBWSQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106833 SCANS=4399 54.231812 3502.0 66.743263 3255.0 77.091438 4004.0 79.048103 3808.0 82.398392 3684.0 85.366631 3516.0 91.054314 446987.0 146.047607 3310.0 177.306717 3714.0 225.078094 1210802.0 235.062729 6272.0 238.086578 7084.0 252.062973 6453.0 253.072937 3256985.0 266.081055 15959.0 316.132324 142952.0 342.484467 17539.0 343.119385 6991.0 344.127502 11373070.0 345.783966 22258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106834 PEPMASS=342.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-phenyl-6-(phenylmethoxy)hydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(OCc3ccccc3)cc2c(O)c1-c1ccccc1 INCHI=InChI=1S/C22H17NO3/c24-21-18-13-17(26-14-15-7-3-1-4-8-15)11-12-19(18)23-22(25)20(21)16-9-5-2-6-10-16/h1-13H,14H2,(H2,23,24,25) INCHIAUX=CZIICUJFBWSQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106834 SCANS=4400 58.885769 2350.0 60.990921 2645.0 66.748581 2922.0 68.670593 2693.0 73.326729 2648.0 73.746323 2726.0 73.884567 3211.0 75.751389 3038.0 87.144531 2870.0 92.390556 3315.0 93.812378 2671.0 100.754082 2925.0 106.286324 2873.0 118.663986 2821.0 157.988541 3364.0 160.374023 2656.0 207.067688 26305.0 223.063858 22808.0 249.567871 2955.0 250.050949 6774.0 250.784698 3306.0 251.058533 3181739.0 288.432129 2963.0 321.982117 4056.0 335.842804 2907.0 342.11322 1320124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106835 PEPMASS=366.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-phenyl-6-(phenylmethoxy)hydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(OCc3ccccc3)cc2c(O)c1-c1ccccc1 INCHI=InChI=1S/C22H17NO3/c24-21-18-13-17(26-14-15-7-3-1-4-8-15)11-12-19(18)23-22(25)20(21)16-9-5-2-6-10-16/h1-13H,14H2,(H2,23,24,25) INCHIAUX=CZIICUJFBWSQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106835 SCANS=4401 63.349751 2208.0 80.114563 2777.0 184.543076 2453.0 189.446075 2488.0 258.739807 2584.0 275.054596 13711.0 309.338623 2855.0 366.109436 2311939.0 384.121368 4441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106836 PEPMASS=685.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-phenyl-6-(phenylmethoxy)hydroquinolin-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(OCc3ccccc3)cc2c(O)c1-c1ccccc1 INCHI=InChI=1S/C22H17NO3/c24-21-18-13-17(26-14-15-7-3-1-4-8-15)11-12-19(18)23-22(25)20(21)16-9-5-2-6-10-16/h1-13H,14H2,(H2,23,24,25) INCHIAUX=CZIICUJFBWSQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106836 SCANS=4402 82.409088 3693.0 135.162811 2880.0 136.228836 3683.0 140.67601 3075.0 199.019958 3913.0 211.34053 3197.0 251.058807 126277.0 342.113434 172854.0 432.756226 3479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106837 PEPMASS=401.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-chloro-4-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-o ne CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccc(F)cc4Cl)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H22ClFN2O2/c1-15-2-5-19-17(11-22(27)28-21(19)10-15)14-26-8-6-25(7-9-26)13-16-3-4-18(24)12-20(16)23/h2-5,10-12H,6-9,13-14H2,1H3 INCHIAUX=OFSGMVBATZQJCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106837 SCANS=4403 52.99733 3709.0 53.766159 4035.0 56.04995 61611.0 56.06493 7321.0 56.067581 4697.0 57.05772 9934.0 58.065498 17762.0 59.372028 5118.0 68.049927 6933.0 70.065407 10705.0 71.060692 9166.0 77.195824 4797.0 82.400833 5063.0 83.06057 1609474.0 84.068283 126482.0 85.07621 195304.0 85.458809 4471.0 86.083946 19892.0 87.091766 8043.0 97.075996 488720.0 98.083588 18823.0 99.091476 18232.0 104.287247 5292.0 107.029182 24036.0 108.037086 5855.0 118.65451 6857.0 125.014954 9327.0 142.012665 4732.0 143.005722 11427489.0 145.064392 73504.0 149.722061 4635.0 157.970932 5018.0 159.991348 4919.0 161.059387 10004.0 162.071762 5006.0 163.099045 113851.0 172.031845 5136.0 173.058807 38109.0 174.067551 25616.0 174.091537 7453.0 175.075562 23397.0 184.032043 20211.0 186.047821 231755.0 186.066544 10444.0 187.074356 7625.0 188.106262 24118.0 191.097504 10335.0 193.113464 126677.0 197.059937 5724.0 200.067886 6169.0 202.086395 34877.0 203.093979 76780.0 207.067017 9599.0 208.075653 21067.0 213.080383 6151.0 214.085907 68159.0 215.09491 34080.0 216.101562 572072.0 225.058029 21146.0 226.06514 10487.0 227.07399 54991.0 228.080261 10373.0 228.102173 24870.0 229.132965 18520.0 240.101166 18506.0 252.093094 7245.0 255.112137 26749.0 257.127838 518903.0 258.135742 550370.0 271.143616 9450.0 287.062805 28198.0 315.057831 20992.0 358.101959 7610.0 381.136017 170234.0 381.522156 5514.0 399.074463 7416.0 401.141907 21956800.0 403.223602 6797.0 405.593689 4870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106838 PEPMASS=423.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-chloro-4-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-o ne CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccc(F)cc4Cl)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H22ClFN2O2/c1-15-2-5-19-17(11-22(27)28-21(19)10-15)14-26-8-6-25(7-9-26)13-16-3-4-18(24)12-20(16)23/h2-5,10-12H,6-9,13-14H2,1H3 INCHIAUX=OFSGMVBATZQJCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106838 SCANS=4404 56.22887 2374.0 59.709351 2122.0 63.283199 2479.0 67.785141 2195.0 75.362648 2736.0 82.388931 2715.0 92.369743 2779.0 118.64492 2383.0 136.195847 2782.0 185.380219 2420.0 423.123993 177585.0 441.137024 3678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106839 PEPMASS=382.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-4-methylpentanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O INCHI=InChI=1S/C22H23NO5/c1-13(2)10-18(22(26)27)23-12-17-19(24)9-8-15-16(11-20(25)28-21(15)17)14-6-4-3-5-7-14/h3-9,11,13,18,23-24H,10,12H2,1-2H3,(H,26,27)/t18-/m1/s1 INCHIAUX=KKAMOXGUTPOGNY-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106839 SCANS=4405 52.444721 3114.0 55.26302 3208.0 56.049969 3677.0 62.123661 3147.0 63.703579 2975.0 66.734818 4050.0 69.070343 77739.0 84.636047 3670.0 86.096703 2285792.0 97.891769 3657.0 100.69603 3469.0 103.969353 3129.0 104.275032 4603.0 130.453201 3350.0 132.10199 3884131.0 136.193176 4441.0 167.085907 5640.0 169.064224 6937.0 195.08075 36313.0 197.059784 98936.0 208.923035 3736.0 223.075317 106082.0 251.070068 2497000.0 292.097473 4569.0 301.431854 3391.0 336.158905 491745.0 382.164307 1806251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106840 PEPMASS=380.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2R)-2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-4-methylpentanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O INCHI=InChI=1S/C22H23NO5/c1-13(2)10-18(22(26)27)23-12-17-19(24)9-8-15-16(11-20(25)28-21(15)17)14-6-4-3-5-7-14/h3-9,11,13,18,23-24H,10,12H2,1-2H3,(H,26,27)/t18-/m1/s1 INCHIAUX=KKAMOXGUTPOGNY-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106840 SCANS=4406 53.971519 2850.0 59.037861 2996.0 61.96534 3201.0 63.95266 2742.0 129.699951 3734.0 130.087418 5240743.0 130.476318 4474.0 174.956436 15121.0 175.959488 12854.0 206.073944 3965.0 221.061615 6461.0 237.055893 67241.0 243.945953 6240.0 249.056076 11871.0 250.063507 81502.0 251.072525 25274.0 266.082458 210103.0 282.053528 194904.0 301.429016 3493.0 336.161072 21272.0 380.151062 3799580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106841 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-4-methylpentanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O INCHI=InChI=1S/C22H23NO5/c1-13(2)10-18(22(26)27)23-12-17-19(24)9-8-15-16(11-20(25)28-21(15)17)14-6-4-3-5-7-14/h3-9,11,13,18,23-24H,10,12H2,1-2H3,(H,26,27)/t18-/m1/s1 INCHIAUX=KKAMOXGUTPOGNY-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106841 SCANS=4407 52.597092 2274.0 53.772961 2844.0 76.847076 2286.0 85.017174 2375.0 86.303497 2354.0 154.083878 599903.0 206.682922 2973.0 207.315308 2603.0 249.21225 3036.0 269.570068 2765.0 273.051971 201626.0 290.078705 121016.0 291.06311 13616.0 348.982727 2893.0 404.146301 1395336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106842 PEPMASS=359.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C18H18N2O6/c1-9(2)24-18(23)14-13(10-4-3-5-20-7-10)16-15(26-17(14)19)12(22)6-11(8-21)25-16/h3-7,9,13,21H,8,19H2,1-2H3 INCHIAUX=QZSPYIDISPEVBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106842 SCANS=4408 50.293789 3090.0 67.018059 28408.0 70.56459 3362.0 80.049698 19021.0 81.756104 4273.0 82.402893 4566.0 90.560516 4559.0 97.028374 7303.0 98.053307 3837.0 101.022926 7536.0 104.292152 3523.0 106.028214 15928.0 120.04454 9416.0 125.023041 17718.0 143.059158 7390.0 157.039474 41668.0 159.055161 23591.0 169.039413 33852.0 169.074982 5487.0 171.055161 32708.0 175.050583 27589.0 175.659897 3905.0 179.060638 5335.0 183.055435 4087.0 185.034073 117909.0 187.049713 78836.0 197.035812 40088.0 197.070618 153091.0 198.054062 9020.0 199.049606 36630.0 204.065491 16900.0 209.071228 5483.0 211.049255 6741.0 212.058533 4951.0 213.065674 74016.0 215.044998 15591.0 220.023651 17790.0 225.065628 104068.0 226.049835 16551.0 232.05983 818093.0 233.067719 16459.0 235.049988 4784.0 237.064575 8278.0 238.033264 59736.0 241.061798 27834.0 243.039246 5072.0 243.07518 16384.0 244.06105 6131.0 252.051865 5082.0 253.059982 590281.0 254.04364 38345.0 255.07399 5918.0 256.05899 38946.0 271.069458 92783.0 273.08667 22285.0 280.082367 4699.0 281.054718 346811.0 282.038635 15999.0 298.05899 6236.0 299.065399 5666461.0 300.047729 5138.0 317.075836 1717516.0 358.117462 3753.0 359.122681 11542459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106843 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C18H18N2O6/c1-9(2)24-18(23)14-13(10-4-3-5-20-7-10)16-15(26-17(14)19)12(22)6-11(8-21)25-16/h3-7,9,13,21H,8,19H2,1-2H3 INCHIAUX=QZSPYIDISPEVBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106843 SCANS=4409 53.541328 2364.0 55.422649 2352.0 59.747971 2171.0 63.10498 2213.0 65.998199 254291.0 82.414093 3209.0 83.270401 2533.0 92.397583 3206.0 104.303673 2354.0 118.676826 3250.0 126.055992 767368.0 132.104095 2931.0 141.01918 57491.0 157.999146 2630.0 199.05162 2571.0 201.936096 2710.0 224.861481 9266.0 229.098526 9808.0 230.045456 3486.0 268.850342 9933.0 297.051178 9762.0 312.839417 17382.0 356.833038 2626.0 357.112152 20085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106844 PEPMASS=381.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C18H18N2O6/c1-9(2)24-18(23)14-13(10-4-3-5-20-7-10)16-15(26-17(14)19)12(22)6-11(8-21)25-16/h3-7,9,13,21H,8,19H2,1-2H3 INCHIAUX=QZSPYIDISPEVBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106844 SCANS=4410 64.333267 2221.0 66.61367 2274.0 73.954742 2639.0 82.399323 2556.0 103.62796 2474.0 104.288582 2498.0 114.661591 2247.0 117.045578 2613.0 118.655663 3090.0 165.343399 2529.0 321.047974 25935.0 339.058594 2840.0 381.104706 272610.0 399.115356 13347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106845 PEPMASS=403.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C18H18N2O6/c1-9(2)24-18(23)14-13(10-4-3-5-20-7-10)16-15(26-17(14)19)12(22)6-11(8-21)25-16/h3-7,9,13,21H,8,19H2,1-2H3 INCHIAUX=QZSPYIDISPEVBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106845 SCANS=4411 65.998383 4109.0 66.747543 2496.0 73.960999 3333.0 74.891273 2563.0 88.617882 2549.0 126.055962 35222.0 136.224823 2505.0 141.01886 4467.0 199.672623 2503.0 357.111481 4028.0 393.058197 2507.0 397.028839 2494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106846 PEPMASS=344.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TETRAHYDROPAPAVERINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC INCHI=InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3 INCHIAUX=YXWQTVWJNHKSCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106846 SCANS=4412 63.580391 3921.0 71.060661 3950.0 84.623581 3507.0 91.054176 3849.0 103.053864 4874.0 105.069969 9639.0 107.049026 7899.0 118.652931 3592.0 120.231056 4336.0 121.06427 5010.0 124.052254 7481.0 128.061417 4180.0 129.069611 24562.0 131.085449 6056.0 136.051804 74585.0 137.059814 5929.0 139.075226 24167.0 144.056671 9847.0 145.063828 7169.0 146.072769 6779.0 147.080658 4647.0 150.067398 41353.0 151.075241 2089272.0 157.973572 5025.0 158.072556 299809.0 159.043945 14299.0 159.079926 58535.0 165.074875 6354.0 165.090744 275333.0 174.067322 514125.0 175.075607 7472.0 175.098419 7636.0 176.06926 39024.0 177.076508 42985.0 177.093475 6300.0 178.08371 4428.0 189.090836 2302234.0 191.416229 5405.0 192.101608 10107255.0 206.116821 13777.0 263.108002 8359.0 264.114014 32413.0 265.121033 26045.0 268.109589 6206.0 280.10791 9436.0 281.116211 103851.0 295.133636 59035.0 296.140015 435123.0 297.111298 47715.0 298.1203 9696.0 299.126617 15876.0 312.134033 159003.0 315.15918 6078.0 327.158325 2025940.0 329.163361 5996.0 344.184875 7289216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106847 PEPMASS=366.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TETRAHYDROPAPAVERINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC INCHI=InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3 INCHIAUX=YXWQTVWJNHKSCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106847 SCANS=4413 50.087971 2510.0 104.284889 2659.0 139.462006 2430.0 175.071899 10975.0 175.567291 2414.0 200.068024 28581.0 203.238129 2895.0 214.083557 5891.0 281.662628 2891.0 297.578735 2803.0 334.492371 2737.0 337.827637 3621.0 366.166931 1870289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106848 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106848 SCANS=4414 52.089481 210344.0 59.974548 225970.0 61.4692 232381.0 82.397629 252016.0 104.284393 266316.0 111.377037 259841.0 132.044296 1534347.0 160.039413 1010733.0 163.442261 248506.0 178.049774 119340608.0 188.034332 370189.0 206.044724 224424864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106849 PEPMASS=204.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106849 SCANS=4415 55.081299 2771.0 60.543201 3843.0 60.898911 2875.0 74.227837 2723.0 79.465118 2813.0 96.08622 3156.0 116.050507 156781.0 118.663589 3766.0 129.32283 3207.0 132.044922 6062.0 146.054016 6498.0 159.033051 14077.0 159.519501 3736.0 160.040314 6068933.0 174.019318 10958.0 175.027557 33118.0 204.030075 1725194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106850 PEPMASS=409.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106850 SCANS=4416 56.111229 2287.0 61.03484 2517.0 92.391251 2481.0 101.558327 2242.0 138.303497 2466.0 160.040497 33146.0 204.030334 81998.0 247.409103 2350.0 387.339874 2509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106851 PEPMASS=334.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-bromophenyl)-6-chlorochromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(Br)cc2)oc2ccc(Cl)cc12 INCHI=InChI=1S/C15H8BrClO2/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8H INCHIAUX=OKFJOQWIJPOHNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106851 SCANS=4417 72.886909 3771.0 73.945908 4305.0 74.096764 5777.0 83.728188 18463.0 83.743698 19561.0 86.999573 6234.0 104.273163 4838.0 117.115356 4522.0 126.995201 6313.0 129.010269 21662.0 139.006729 4857.0 154.989212 146277.0 165.070099 16629.0 172.999741 36564.0 180.965149 96051.0 192.366989 4982.0 206.944504 43098.0 212.039062 29297.0 221.059204 8989.0 228.033234 128663.0 255.021286 29062.0 256.029297 68726.0 271.983124 25854.0 278.957092 19705.0 288.018921 52472.0 299.974579 43122.0 333.373322 19430.0 333.939789 19249.0 334.94632 31153796.0 336.530396 20179.0 336.576904 8966.0 375.974426 17163.0 380.006226 9070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106852 PEPMASS=334.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-bromophenyl)-6-chlorochromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(Br)cc2)oc2ccc(Cl)cc12 INCHI=InChI=1S/C15H8BrClO2/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8H INCHIAUX=OKFJOQWIJPOHNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106852 SCANS=4418 57.859009 2772.0 73.951874 3631.0 82.396843 2850.0 84.959618 4305.0 117.558319 2989.0 130.331604 3138.0 153.302704 3008.0 154.989487 37426.0 166.489975 3646.0 180.964859 19296.0 206.944122 15045.0 212.038239 5065.0 228.03299 24670.0 255.020508 4009.0 256.028717 18399.0 278.957703 4393.0 288.018799 6492.0 299.975555 3899.0 333.364136 5009.0 334.946442 8115459.0 336.537201 5774.0 661.602844 3852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106853 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 8-methoxy(1,2,3,4-tetrahydroquinolyl) ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCCc3cccc(OC)c32)c1 INCHI=InChI=1S/C19H21NO4/c1-22-15-10-14(11-16(12-15)23-2)19(21)20-9-5-7-13-6-4-8-17(24-3)18(13)20/h4,6,8,10-12H,5,7,9H2,1-3H3 INCHIAUX=XDZOCYYGFXEJLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106853 SCANS=4419 61.906601 2672.0 64.008011 3312.0 65.316757 2796.0 79.018341 3599.0 79.05439 4599.0 81.317551 2861.0 92.02552 2965.0 92.399078 3230.0 95.856407 2824.0 98.983681 4983.0 109.064484 13695.0 122.036102 64062.0 125.059647 14800.0 135.05452 4311.0 137.059586 23887.0 150.030991 12958.0 155.070038 511223.0 162.090973 71888.0 164.506805 5069.0 165.054489 5369836.0 165.604141 3886.0 178.086014 6784.0 196.497269 2724.0 214.677475 3208.0 323.720947 3185.0 328.153534 1459143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106854 PEPMASS=350.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 8-methoxy(1,2,3,4-tetrahydroquinolyl) ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCCc3cccc(OC)c32)c1 INCHI=InChI=1S/C19H21NO4/c1-22-15-10-14(11-16(12-15)23-2)19(21)20-9-5-7-13-6-4-8-17(24-3)18(13)20/h4,6,8,10-12H,5,7,9H2,1-3H3 INCHIAUX=XDZOCYYGFXEJLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106854 SCANS=4420 82.42025 2671.0 335.113678 4175.0 348.429047 3566.0 350.135712 5744100.0 368.145294 20113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106855 PEPMASS=337.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]carbonylamino}acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2nc(C(=O)NCC(=O)O)nc2-c2ccccc2)cc1 INCHI=InChI=1S/C18H16N4O3/c1-12-7-9-14(10-8-12)22-17(13-5-3-2-4-6-13)20-16(21-22)18(25)19-11-15(23)24/h2-10H,11H2,1H3,(H,19,25)(H,23,24) INCHIAUX=LSQQSQMJIVFSQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106855 SCANS=4421 55.018059 4252.0 65.038887 23329.0 67.054413 5675.0 76.657433 3599.0 91.054977 8671.0 103.054131 8902.0 104.04921 3906.0 106.505241 3683.0 107.048622 7695.0 109.064667 23374.0 119.06031 58767.0 129.044678 28816.0 131.060272 375463.0 159.055954 30549.0 185.381088 3890.0 194.095184 36194.0 214.762344 4548.0 262.095459 113937.0 275.12793 16643.0 280.107666 7802628.0 282.112366 17388.0 291.123413 796795.0 292.129395 8409.0 293.285004 3925.0 319.11853 50886.0 337.128876 11743720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106856 PEPMASS=335.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]carbonylamino}acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2nc(C(=O)NCC(=O)O)nc2-c2ccccc2)cc1 INCHI=InChI=1S/C18H16N4O3/c1-12-7-9-14(10-8-12)22-17(13-5-3-2-4-6-13)20-16(21-22)18(25)19-11-15(23)24/h2-10H,11H2,1H3,(H,19,25)(H,23,24) INCHIAUX=LSQQSQMJIVFSQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106856 SCANS=4422 56.48177 2610.0 71.379539 2505.0 92.389091 2278.0 97.924713 2524.0 100.00396 110797.0 106.065567 13723.0 115.901329 2444.0 131.06134 80525.0 179.895279 3029.0 204.987595 2992.0 209.108322 14209.0 209.698959 4158.0 209.718613 4834.0 234.103439 820288.0 266.991547 2534.0 316.988159 4670.0 335.115143 2529211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106857 PEPMASS=359.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]carbonylamino}acetic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2nc(C(=O)NCC(=O)O)nc2-c2ccccc2)cc1 INCHI=InChI=1S/C18H16N4O3/c1-12-7-9-14(10-8-12)22-17(13-5-3-2-4-6-13)20-16(21-22)18(25)19-11-15(23)24/h2-10H,11H2,1H3,(H,19,25)(H,23,24) INCHIAUX=LSQQSQMJIVFSQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106857 SCANS=4423 53.189831 2384.0 61.368351 2534.0 64.318657 2993.0 70.698517 2465.0 77.674171 3071.0 83.168442 2597.0 86.928642 2790.0 91.974998 2538.0 126.031113 10997.0 136.198227 2999.0 139.367477 3183.0 155.057632 6950.0 194.096329 33177.0 210.993423 4718.0 236.118179 4329.0 248.879196 3252.0 258.099915 166376.0 266.718872 2838.0 274.38681 2963.0 276.112427 3712.0 302.088776 24599.0 314.114594 5531.0 359.110809 4736763.0 377.122009 20613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106858 PEPMASS=671.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]carbonylamino}acetic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2nc(C(=O)NCC(=O)O)nc2-c2ccccc2)cc1 INCHI=InChI=1S/C18H16N4O3/c1-12-7-9-14(10-8-12)22-17(13-5-3-2-4-6-13)20-16(21-22)18(25)19-11-15(23)24/h2-10H,11H2,1H3,(H,19,25)(H,23,24) INCHIAUX=LSQQSQMJIVFSQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106858 SCANS=4424 81.673126 3333.0 92.388496 4052.0 100.003853 37492.0 101.81881 2738.0 104.298927 3248.0 124.551308 3216.0 129.772156 3170.0 131.061493 12422.0 157.985092 3634.0 208.276505 16443.0 234.103546 305751.0 335.115265 2005033.0 497.150421 3648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106859 PEPMASS=243.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-heptylhexanedioic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) INCHIAUX=BXXCVHNCCFZMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106859 SCANS=4425 59.013241 138296.0 71.01358 42836.0 73.835762 32383.0 74.562576 30875.0 80.026459 138245.0 81.034187 62127.0 82.399719 41738.0 83.049911 1090425.0 95.050209 52179.0 106.700348 38677.0 141.128052 69064.0 152.423935 34451.0 153.128143 505620.0 157.123444 53527.0 174.95546 132191.0 179.143982 5352054.0 180.989777 48796.0 181.159668 56099784.0 199.170303 24533526.0 208.087769 180582.0 225.149765 950813.0 242.173691 132374.0 242.898376 115350.0 243.160141 135503344.0 244.153061 70483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106860 PEPMASS=227.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-heptylhexanedioic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) INCHIAUX=BXXCVHNCCFZMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106860 SCANS=4426 51.22929 1915.0 55.054699 29215.0 57.070461 31066.0 57.073528 3410.0 59.049599 3306.0 60.532398 1975.0 66.735764 2262.0 67.054588 15634.0 69.07029 44069.0 71.049454 4493.0 71.085838 20737.0 72.578209 2720.0 73.064789 2712.0 77.152184 2350.0 79.054199 8729.0 81.065918 2717.0 81.070251 54202.0 82.390892 2939.0 83.049133 4060.0 83.085823 82372.0 85.064903 10322.0 85.101143 9593.0 88.424202 2178.0 90.976723 33872.0 92.367653 2333.0 93.069962 20442.0 95.085548 31706.0 97.064949 33220.0 97.101303 64906.0 99.080231 4594.0 101.059898 3424.0 104.278793 2324.0 107.085564 47459.0 109.101013 12195.0 111.080673 25762.0 111.116447 4689.0 114.755913 2431.0 115.075256 8304.0 115.111504 2801.0 118.642326 2292.0 121.101089 39495.0 123.116386 12617.0 125.0961 25681.0 129.090439 3339.0 134.546021 2563.0 135.116821 15600.0 139.11145 14043.0 139.147903 4955.0 143.106857 4251.0 158.963852 4277.0 163.148071 188659.0 181.15863 70083.0 210.22554 4776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106861 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-heptylhexanedioic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) INCHIAUX=BXXCVHNCCFZMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106861 SCANS=4427 62.982071 23361.0 66.744614 2312.0 82.396988 3376.0 89.112167 2161.0 90.141541 2311.0 90.976463 4496.0 92.177307 2332.0 104.284576 3229.0 105.568626 2193.0 106.176117 2379.0 109.210373 2047.0 110.182404 2300.0 220.934555 8735.0 227.137726 5674.0 271.128082 3753.0 289.138245 1213561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106862 PEPMASS=487.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-heptylhexanedioic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) INCHIAUX=BXXCVHNCCFZMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106862 SCANS=4428 82.400574 2608.0 91.483711 2634.0 92.382217 2868.0 97.86853 2563.0 112.98584 2601.0 129.251038 3137.0 136.219193 2993.0 168.964478 2374.0 173.468735 2785.0 181.160156 37825.0 199.170822 15825.0 243.160416 205741.0 288.86972 3038.0 379.49884 2429.0 384.042664 2580.0 419.455231 2473.0 486.986755 4672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106863 PEPMASS=476.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 INCHI=InChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24,29H,5,8-9,13H2,1H3 INCHIAUX=FHJGOSHIILEXPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106863 SCANS=4429 62.557449 3549.0 65.038651 7175.0 70.973961 3968.0 74.27404 3508.0 91.054237 606023.0 95.339409 4022.0 154.224182 4022.0 154.989166 67194.0 172.075958 3886.0 181.004593 23634.0 186.073563 7289.0 186.090912 141633.0 188.06987 46720.0 190.086212 4215.0 200.069626 6242.0 201.077377 5381.0 205.072433 51827.0 206.080658 16637.0 208.059143 6795.0 212.069458 8525.0 214.085709 343477.0 224.994308 119384.0 230.07991 14569.0 231.087921 20938.0 240.064804 145824.0 250.122925 4123.0 252.137756 49119.0 253.160049 4022.0 258.075989 25464.0 278.117584 19762.0 285.055115 15409.0 296.127258 987959.0 298.062073 39949.0 304.097137 4690.0 312.041412 17264.0 312.077576 132202.0 322.061615 31567.0 322.141479 31033.0 323.069794 6183.0 324.07782 59146.0 326.057495 16536.0 333.097321 27356.0 339.065521 4362.0 340.07254 561312.0 350.056122 31851.0 366.052429 6469.0 367.06192 11962.0 368.067352 10122914.0 384.063171 62126.0 432.135101 28209.0 458.110138 41149.0 476.124695 3576385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106864 PEPMASS=474.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 INCHI=InChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24,29H,5,8-9,13H2,1H3 INCHIAUX=FHJGOSHIILEXPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106864 SCANS=4430 57.836651 2932.0 71.0252 2705.0 73.96524 3293.0 80.514526 3262.0 92.395523 2959.0 94.251709 2984.0 110.301804 2903.0 110.992371 4072.0 111.000671 63272.0 126.996391 3469.0 135.000458 14656.0 141.474243 3141.0 143.013733 222502.0 148.040756 3730.0 150.995071 11470.0 154.991425 4887.0 158.061386 6370.0 160.07579 4642.0 163.244492 2874.0 174.055954 6177.0 178.990585 3377191.0 203.05925 24122.0 235.048615 18674.0 254.512039 3054.0 264.270294 2896.0 291.635803 2882.0 294.113678 275434.0 322.061768 3164.0 338.058624 4361.0 366.05365 30862.0 384.980988 13977.0 399.24054 2941.0 428.972748 18176.0 474.111389 882481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106865 PEPMASS=498.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 INCHI=InChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24,29H,5,8-9,13H2,1H3 INCHIAUX=FHJGOSHIILEXPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106865 SCANS=4431 58.514221 3701.0 82.405571 3655.0 84.233566 3725.0 91.05423 31016.0 92.384712 4602.0 161.203812 3544.0 182.057587 6041.0 182.577591 4018.0 184.073059 6520.0 198.066254 3742.0 202.986649 17417.0 228.062866 16302.0 252.137695 54378.0 296.12735 114649.0 307.03653 25366.0 329.691681 4484.0 337.092621 8624.0 339.025604 7222.0 340.070526 27442.0 348.037292 3824.0 362.055359 114428.0 363.063629 19034.0 390.05011 18144.0 454.116425 22362.0 498.107025 10929836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106866 PEPMASS=510.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 INCHI=InChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24,29H,5,8-9,13H2,1H3 INCHIAUX=FHJGOSHIILEXPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106866 SCANS=4432 52.714272 2910.0 77.440468 2621.0 82.417419 2874.0 92.398247 2443.0 97.2463 2655.0 111.000572 4058.0 143.013885 14367.0 178.990433 338642.0 180.986465 3259.0 294.113586 29999.0 302.039093 2900.0 356.050751 5937.0 454.59436 3086.0 474.111237 259765.0 510.090637 11903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106867 PEPMASS=235.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxy-4-ethylcoumarin CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cc(=O)oc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C13H14O4/c1-4-8-5-13(14)17-10-7-12(16-3)11(15-2)6-9(8)10/h5-7H,4H2,1-3H3 INCHIAUX=KCNPGHAGVLUKKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106867 SCANS=4433 56.252949 3219.0 58.960819 16799.0 66.732742 4933.0 74.220886 3561.0 81.033928 5181.0 91.054337 22727.0 99.987007 55138.0 109.6922 3848.0 117.070053 4116.0 117.997208 23333.0 119.085693 13498.0 121.064812 19111.0 126.744263 3445.0 129.069489 7019.0 131.085205 4969.0 133.064835 14356.0 136.051666 33665.0 137.059097 6642.0 138.067413 23271.0 139.075348 3379.0 144.05687 7297.0 145.064651 31137.0 146.072983 14485.0 147.08046 97792.0 148.088486 7645.0 151.075287 301395.0 159.080414 28149.0 160.088013 177669.0 161.060013 36689.0 161.097427 5353.0 162.067413 6078.0 163.075134 5922.0 164.082932 51148.0 165.053238 6213.0 165.090729 7306.0 167.069092 4426.0 173.059219 6341.0 174.068207 29285.0 175.07489 56808.0 176.082809 148061.0 177.089478 5694.0 178.062408 19776.0 179.106506 420457.0 185.038177 19489.0 188.96727 15596.0 189.089966 6278.0 191.033539 15028.0 191.069885 161686.0 192.076065 17507.0 193.049255 19011.0 193.085907 20724.0 194.042496 104278.0 202.062286 19910.0 203.048981 7192.0 203.068756 6263.0 204.07695 4374.0 205.049637 43362.0 205.549545 7483.0 206.056473 43435.0 206.976425 5799.0 207.101242 102498.0 211.925293 12633.0 211.983704 18507.0 215.039429 20924.0 217.049088 7606.0 219.065033 440584.0 220.072754 607671.0 224.044083 36866.0 229.993759 6363.0 234.089249 9050.0 234.167145 7057.0 235.096176 19635554.0 236.029495 8861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106868 PEPMASS=257.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxy-4-ethylcoumarin CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cc(=O)oc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C13H14O4/c1-4-8-5-13(14)17-10-7-12(16-3)11(15-2)6-9(8)10/h5-7H,4H2,1-3H3 INCHIAUX=KCNPGHAGVLUKKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106868 SCANS=4434 53.079639 1999.0 64.473251 2178.0 77.197113 2121.0 79.021248 3093.0 82.380157 2757.0 95.9403 2325.0 102.970039 2355.0 114.942627 2493.0 122.975403 2188.0 147.694199 2612.0 150.952225 3361.0 158.404022 2194.0 178.946182 15178.0 196.956528 11074.0 198.108963 21861.0 207.114212 51739.0 216.11824 2471.0 218.623459 2894.0 237.115723 121568.0 257.078247 774574.0 257.266235 5194.0 257.62915 12314.0 275.089417 28567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106869 PEPMASS=317.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1 INCHI=InChI=1S/C20H16N2O2/c1-13-3-5-14(6-4-13)17-11-19(22-20(23)18(17)12-21)15-7-9-16(24-2)10-8-15/h3-11H,1-2H3,(H,22,23) INCHIAUX=JJIQOEMQWRVGMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106869 SCANS=4435 50.934181 2407.0 52.667561 2778.0 58.971809 2233.0 80.739906 2630.0 87.291634 2491.0 101.121964 2433.0 140.338409 2768.0 149.705139 2743.0 174.239609 3254.0 184.073837 3212.0 189.103226 2779.0 209.071045 33648.0 213.927902 2838.0 217.739655 2805.0 256.099213 39181.0 272.105896 5439.0 274.109528 144986.0 284.094238 34467.0 299.081879 5655.0 299.117401 107280.0 302.064789 4917.0 302.104462 185533.0 317.128052 3998518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106870 PEPMASS=315.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1 INCHI=InChI=1S/C20H16N2O2/c1-13-3-5-14(6-4-13)17-11-19(22-20(23)18(17)12-21)15-7-9-16(24-2)10-8-15/h3-11H,1-2H3,(H,22,23) INCHIAUX=JJIQOEMQWRVGMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106870 SCANS=4436 63.777679 2331.0 82.415283 3800.0 86.898819 2632.0 88.863586 2697.0 103.025528 3209.0 112.984917 11218.0 118.673714 2529.0 146.842285 2468.0 178.947906 3448.0 272.095551 11122.0 294.978485 4973.0 299.084259 3265.0 300.090729 1045628.0 314.972229 118118.0 315.114441 2931470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106871 PEPMASS=339.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1 INCHI=InChI=1S/C20H16N2O2/c1-13-3-5-14(6-4-13)17-11-19(22-20(23)18(17)12-21)15-7-9-16(24-2)10-8-15/h3-11H,1-2H3,(H,22,23) INCHIAUX=JJIQOEMQWRVGMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106871 SCANS=4437 82.396721 3292.0 108.895912 3393.0 125.665169 3080.0 170.859894 3147.0 324.088898 11921.0 337.503357 5092.0 339.110077 5510023.0 340.728851 5945.0 357.120392 22928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106872 PEPMASS=333.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H11FN2O3/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)25-17-12-3-1-2-4-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=IYVVHOGHQZNQAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106872 SCANS=4438 64.006081 10777.0 64.876747 10521.0 64.880241 6539.0 64.940262 8426.0 64.976357 42935.0 65.014107 27218048.0 65.049652 40462.0 65.086197 7658.0 65.151901 9945.0 74.896698 4983.0 80.001984 5201.0 160.040451 20176.0 195.852173 4589.0 208.942352 8204.0 208.964127 8733.0 228.987518 5340.0 242.55603 5082.0 257.563141 4283.0 274.264526 4549.0 314.970062 4495.0 333.068146 1867958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106873 PEPMASS=335.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H11FN2O3/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)25-17-12-3-1-2-4-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=IYVVHOGHQZNQAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106873 SCANS=4439 50.371929 2910.0 52.288399 2187.0 121.028343 38857.0 125.96328 2391.0 140.050568 3440.0 158.611847 2458.0 162.054977 11220.0 191.03212 3643.0 201.069794 23151.0 211.275574 3572.0 221.076462 11768.0 239.044754 2918156.0 240.049042 4256.0 259.051636 20761.0 264.082062 4323.0 265.06424 2952.0 266.06076 14672.0 266.251862 2666.0 269.060211 241456.0 290.152222 3143.0 292.076263 12060.0 308.070923 16591.0 318.056946 3028.0 335.081451 374827.0 335.120911 16035.0 335.180878 25874.0 335.220184 12962.0 339.115723 2947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106874 PEPMASS=369.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H11FN2O3/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)25-17-12-3-1-2-4-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=IYVVHOGHQZNQAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106874 SCANS=4440 52.05024 2741.0 53.929169 2274.0 65.014107 296364.0 92.404503 2481.0 118.992363 2653.0 164.927887 10634.0 168.988815 2521.0 170.987503 3272.0 209.712357 3317.0 216.989365 4408.0 232.914886 11672.0 254.987869 4081.0 282.982269 13558.0 284.095184 2788.0 304.987427 18521.0 305.055725 116973.0 328.984131 11792.0 333.068237 91670.0 348.972504 17330.0 368.973846 112477.0 369.01889 35674.0 369.227814 11932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106875 PEPMASS=602.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[N-benzylcarbamoyl]pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=NCc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-25(41)44-31-15-16-37(6)30(34(31,2)3)14-17-39(8)32(37)29(42)22-27-28-23-36(5,19-18-35(28,4)20-21-38(27,39)7)33(43)40-24-26-12-10-9-11-13-26/h9-13,22,28,30-32H,14-21,23-24H2,1-8H3,(H,40,43) INCHIAUX=CRTUOWVHFUZSPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106875 SCANS=4441 50.105381 3170.0 51.474319 2744.0 56.788342 3596.0 69.070312 4441.0 70.844109 2998.0 81.070389 22192.0 82.391228 3516.0 83.049454 3115.0 83.085648 3315.0 84.22657 2711.0 89.508797 3520.0 91.054413 47109.0 93.070198 4948.0 95.085533 32576.0 97.101349 4141.0 103.868492 3186.0 105.070213 5539.0 107.085579 17891.0 109.101151 20237.0 110.915649 2999.0 113.972603 3146.0 114.234657 3696.0 119.085587 33848.0 121.101402 24502.0 133.100861 25576.0 135.079544 3294.0 135.116714 23860.0 137.131638 3260.0 147.116867 20844.0 147.273911 3003.0 147.721863 3750.0 149.096054 11378.0 149.132202 4655.0 157.100525 3380.0 159.116425 4535.0 161.132706 12557.0 173.133102 15095.0 175.148178 52025.0 177.164062 14968.0 186.762527 2976.0 189.163681 127857.0 191.179794 31838.0 199.148621 12038.0 215.178009 4283.0 217.158188 53436.0 253.194016 3868.0 271.205719 13695.0 277.17981 15026.0 297.525757 3507.0 307.965759 3421.0 324.231018 44716.0 326.248596 13291.0 389.317261 3327.0 398.809723 3783.0 407.331635 5205.0 449.347473 2988.0 466.792023 4278.0 467.35083 54272.0 502.221558 3900.0 534.788208 3668.0 542.397766 4819.0 602.419983 1413751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106876 PEPMASS=624.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[N-benzylcarbamoyl]pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=NCc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-25(41)44-31-15-16-37(6)30(34(31,2)3)14-17-39(8)32(37)29(42)22-27-28-23-36(5,19-18-35(28,4)20-21-38(27,39)7)33(43)40-24-26-12-10-9-11-13-26/h9-13,22,28,30-32H,14-21,23-24H2,1-8H3,(H,40,43) INCHIAUX=CRTUOWVHFUZSPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106876 SCANS=4442 83.01062 13294.0 92.374863 3682.0 95.085762 3835.0 121.389313 3637.0 121.463699 3230.0 174.719727 3189.0 199.149277 3934.0 208.687531 6626.0 217.158585 4374.0 455.69928 3992.0 461.420166 3725.0 564.379028 7149.0 565.383911 279467.0 579.292236 4020.0 625.404907 5341141.0 643.415344 215931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106877 PEPMASS=646.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[N-benzylcarbamoyl]pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=NCc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-25(41)44-31-15-16-37(6)30(34(31,2)3)14-17-39(8)32(37)29(42)22-27-28-23-36(5,19-18-35(28,4)20-21-38(27,39)7)33(43)40-24-26-12-10-9-11-13-26/h9-13,22,28,30-32H,14-21,23-24H2,1-8H3,(H,40,43) INCHIAUX=CRTUOWVHFUZSPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106877 SCANS=4443 91.451088 3184.0 92.367271 3754.0 93.393387 2743.0 93.709251 2571.0 102.956863 38855.0 112.985336 16754.0 137.532135 2996.0 170.944061 4755.0 192.971252 3134.0 194.416855 3228.0 212.617462 2762.0 220.616714 4516.0 238.835281 6433.0 238.932419 23390.0 248.959503 11058.0 306.823639 3042.0 306.919861 27914.0 374.906799 24075.0 442.893219 12623.0 510.799164 5477.0 510.881744 31301.0 578.870361 6754.0 600.406311 80802.0 645.980408 4227.0 646.413147 106389.0 646.974121 14479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106878 PEPMASS=323.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,6-dimethyl-8-(morpholin-4-ylsulfonyl)hydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)N2CCOCC2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C15H18N2O4S/c1-10-7-12-11(2)9-14(18)16-15(12)13(8-10)22(19,20)17-3-5-21-6-4-17/h7-9H,3-6H2,1-2H3,(H,16,18) INCHIAUX=LIZLVLBJNYYYKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106878 SCANS=4444 53.20182 2920.0 63.07523 3181.0 70.065277 15729.0 79.054337 3197.0 86.06015 102761.0 87.067902 15300.0 88.075821 187885.0 97.192703 3012.0 103.792923 3127.0 104.269371 3266.0 120.080757 42064.0 144.080658 463937.0 148.075348 23767.0 154.712784 2952.0 160.075073 5203.0 172.0755 502768.0 173.082703 28332.0 174.067337 48261.0 174.090668 16264.0 175.0625 23189.0 176.07048 39306.0 187.062271 5120.0 188.070374 204042.0 190.085983 808811.0 200.081528 211988.0 200.098434 4801.0 200.102692 5485.0 213.102127 4463.0 220.042419 93925.0 236.037094 362125.0 238.051544 10527.0 254.047699 318349.0 296.098236 2983.0 308.079498 5020.0 323.105377 6722625.0 341.662994 3500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106879 PEPMASS=345.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,6-dimethyl-8-(morpholin-4-ylsulfonyl)hydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)N2CCOCC2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C15H18N2O4S/c1-10-7-12-11(2)9-14(18)16-15(12)13(8-10)22(19,20)17-3-5-21-6-4-17/h7-9H,3-6H2,1-2H3,(H,16,18) INCHIAUX=LIZLVLBJNYYYKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106879 SCANS=4445 53.39621 2212.0 73.097687 2575.0 73.952133 2441.0 81.033539 4784.0 82.03701 2973.0 82.395554 3445.0 92.371582 3954.0 104.282677 3210.0 124.320297 2682.0 132.452713 2670.0 133.781052 2373.0 134.380432 2855.0 141.130814 2477.0 150.327377 2602.0 157.965103 3070.0 163.151535 2598.0 168.478561 2447.0 208.911789 4088.0 208.930008 3138.0 227.583801 2850.0 345.087341 2477240.0 363.097626 146661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106880 PEPMASS=321.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,6-dimethyl-8-(morpholin-4-ylsulfonyl)hydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)N2CCOCC2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C15H18N2O4S/c1-10-7-12-11(2)9-14(18)16-15(12)13(8-10)22(19,20)17-3-5-21-6-4-17/h7-9H,3-6H2,1-2H3,(H,16,18) INCHIAUX=LIZLVLBJNYYYKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106880 SCANS=4446 73.952637 3447.0 88.553993 2044.0 92.377029 2801.0 97.633469 2332.0 104.28569 2839.0 116.928207 3562.0 132.045441 7816.0 139.022507 2101.0 146.060898 2521.0 146.961304 3956.0 172.076736 89128.0 174.955414 16881.0 187.063095 17834.0 188.072205 4467.0 225.886627 2583.0 227.119522 5222.0 236.038605 55403.0 236.997787 2549.0 254.986237 3117.0 277.064758 13850.0 320.97818 11864.0 321.091309 405897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106881 PEPMASS=344.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3-(1,3-dioxan-2-yl)phenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C3OCCCO3)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-16-8-7-13(12-17(16)23-2)18(21)20-15-6-3-5-14(11-15)19-24-9-4-10-25-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,21) INCHIAUX=TUCZCPOWNSCPMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106881 SCANS=4447 53.614552 3120.0 59.049599 28260.0 60.737049 3336.0 71.322327 2996.0 73.675003 2796.0 80.580078 2908.0 82.414948 3510.0 87.044724 4267.0 91.534767 3248.0 92.393379 3782.0 107.049057 55505.0 120.044167 35855.0 124.051918 545862.0 125.059669 14288.0 132.044373 421925.0 137.059845 7127.0 138.067932 7710.0 139.075333 890377.0 148.039291 162435.0 148.049576 3723.0 151.075272 49130.0 155.070663 3880.0 159.065659 4686.0 165.054626 2027270.0 227.104828 4409.0 238.086975 31999.0 239.094788 14014.0 240.101044 6437.0 254.082291 4663.0 255.089752 24892.0 269.104706 56090.0 270.112244 2796533.0 286.107178 3593507.0 288.122528 83017.0 344.148956 1603435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106882 PEPMASS=366.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3-(1,3-dioxan-2-yl)phenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C3OCCCO3)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-16-8-7-13(12-17(16)23-2)18(21)20-15-6-3-5-14(11-15)19-24-9-4-10-25-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,21) INCHIAUX=TUCZCPOWNSCPMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106882 SCANS=4448 59.57238 2546.0 66.029243 2836.0 67.10733 2620.0 92.395683 3071.0 104.305542 3743.0 118.676422 3284.0 132.200256 2571.0 136.235397 2765.0 247.413116 3107.0 268.836151 2767.0 312.435272 2751.0 349.645935 3099.0 366.131073 2767886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106883 PEPMASS=378.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3-(1,3-dioxan-2-yl)phenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C3OCCCO3)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-16-8-7-13(12-17(16)23-2)18(21)20-15-6-3-5-14(11-15)19-24-9-4-10-25-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,21) INCHIAUX=TUCZCPOWNSCPMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106883 SCANS=4449 55.478588 2422.0 56.270851 2317.0 68.711609 2450.0 88.285538 2400.0 92.307098 2242.0 104.307228 2729.0 139.305161 2461.0 141.08168 2252.0 174.956528 4932.0 184.140961 2273.0 281.394684 2507.0 293.985138 3563.0 491.244232 3029.0 528.631409 3116.0 603.91333 2664.0 616.13739 2326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106884 PEPMASS=342.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3-(1,3-dioxan-2-yl)phenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C3OCCCO3)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-16-8-7-13(12-17(16)23-2)18(21)20-15-6-3-5-14(11-15)19-24-9-4-10-25-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,21) INCHIAUX=TUCZCPOWNSCPMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106884 SCANS=4450 50.94714 2479.0 57.066109 2139.0 58.057659 2127.0 60.615299 2476.0 61.5289 2183.0 64.435608 2408.0 104.306763 2756.0 104.492126 2642.0 118.676567 2355.0 187.730026 2398.0 311.080719 10294.0 312.087799 62671.0 318.932068 2364.0 326.103119 67444.0 327.110413 29746.0 331.918182 2415.0 342.134796 667159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106885 PEPMASS=315.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-2-(2-methylphenyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1-c1cc(=O)c2cc(Br)ccc2o1 INCHI=InChI=1S/C16H11BrO2/c1-10-4-2-3-5-12(10)16-9-14(18)13-8-11(17)6-7-15(13)19-16/h2-9H,1H3 INCHIAUX=OPNDGMXTQUWZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106885 SCANS=4451 51.023449 3009.0 51.355469 2550.0 54.379749 2686.0 74.617996 3294.0 75.003151 2737.0 75.077042 2832.0 85.653633 3376.0 87.62957 2761.0 108.797394 2768.0 115.054443 6960.0 116.061859 6820.0 117.069603 14610.0 121.028267 41871.0 138.030899 5464.0 143.04921 10918.0 170.943756 3795.0 172.959549 15339.0 179.084747 4117.0 180.093155 3666.0 182.95459 3363.0 191.084747 6174.0 192.092896 5777.0 194.072357 5075.0 197.486816 3623.0 198.938538 39661.0 207.080093 70057.0 208.087845 63198.0 216.949692 15726.0 219.081482 10111.0 221.059235 48875.0 235.074524 33222.0 236.083344 20352.0 268.073395 6096.0 268.911011 3787.0 313.560699 8575.0 315.000916 7410485.0 316.450989 6884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106886 PEPMASS=326.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,4-dichlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccc(Cl)cc3Cl)nc12 INCHI=InChI=1S/C12H9Cl2N5S/c13-7-2-1-6(8(14)3-7)4-20-12-18-9-10(15)16-5-17-11(9)19-12/h1-3,5H,4H2,(H3,15,16,17,18,19) INCHIAUX=CDLPNZNDVSGKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106886 SCANS=4452 55.116402 7231.0 62.129509 5505.0 82.397034 7150.0 89.250427 6275.0 91.500618 5910.0 104.286079 7563.0 122.999702 10800.0 140.015045 37768.0 140.026169 9602.0 149.528381 6497.0 158.976379 12204376.0 167.026108 7150104.0 180.034073 77910.0 200.002625 10714.0 211.027145 7622.0 231.04306 25117.0 248.003281 7167.0 254.049271 168397.0 255.057785 15172.0 257.046997 59542.0 258.054321 11790.0 263.014587 29159.0 272.99942 124844.0 290.02597 3480591.0 291.008972 11983.0 326.002594 30427438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106887 PEPMASS=323.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,4-dichlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccc(Cl)cc3Cl)nc12 INCHI=InChI=1S/C12H9Cl2N5S/c13-7-2-1-6(8(14)3-7)4-20-12-18-9-10(15)16-5-17-11(9)19-12/h1-3,5H,4H2,(H3,15,16,17,18,19) INCHIAUX=CDLPNZNDVSGKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106887 SCANS=4453 50.016701 1984.0 55.144699 2060.0 56.804199 2049.0 57.97541 3112.0 59.625851 2512.0 66.761002 2115.0 82.421951 3412.0 104.316833 3146.0 136.252655 3062.0 138.00058 3622.0 165.011551 574017.0 190.014099 2573.0 245.26532 2340.0 288.012207 33579.0 323.988342 549436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106888 PEPMASS=359.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,4-dichlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccc(Cl)cc3Cl)nc12 INCHI=InChI=1S/C12H9Cl2N5S/c13-7-2-1-6(8(14)3-7)4-20-12-18-9-10(15)16-5-17-11(9)19-12/h1-3,5H,4H2,(H3,15,16,17,18,19) INCHIAUX=CDLPNZNDVSGKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106888 SCANS=4454 66.767097 2779.0 70.139183 2231.0 73.977707 2482.0 82.428131 2809.0 85.43679 2162.0 87.925209 3065.0 103.920143 3758.0 104.320793 2450.0 125.91256 2223.0 137.689575 2020.0 165.011429 120291.0 201.693649 2485.0 209.263733 10981.0 218.05452 3952.0 233.078079 4896.0 233.878235 9433.0 248.101883 2612.0 288.010956 3843.0 291.883331 31119.0 292.089325 3369.0 323.988495 380249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106889 PEPMASS=368.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C20H21N3O4/c1-12-4-5-14(10-19(12)23(25)26)20(24)21-9-8-16-13(2)22-18-7-6-15(27-3)11-17(16)18/h4-7,10-11,22H,8-9H2,1-3H3,(H,21,24) INCHIAUX=WQFVFHJJVUCINZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106889 SCANS=4455 51.99345 4049.0 70.546043 3660.0 77.039047 3995.0 77.76532 3357.0 117.069191 3946.0 132.506348 4256.0 133.028366 3951.0 136.206665 3675.0 141.967987 3718.0 143.073013 14433.0 144.081207 6774.0 145.088654 24273.0 147.031784 8822.0 147.080338 20210.0 156.080841 21874.0 157.08876 110676.0 158.059952 5416.0 158.095642 44894.0 160.076324 5432.0 160.111832 6048.0 162.090866 30867.0 164.034485 116080.0 172.075958 5526.0 173.083557 546148.0 174.091217 56020.0 175.094696 52356.0 176.070724 20359.0 176.107422 5074.0 186.092392 7555.0 187.099503 68192.0 188.106964 13366561.0 190.073441 25171.0 207.076294 291080.0 260.966766 4420.0 316.122223 7198.0 319.121857 6665.0 333.122864 63035.0 350.149414 9049.0 351.133514 303268.0 368.160217 5644189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106890 PEPMASS=366.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C20H21N3O4/c1-12-4-5-14(10-19(12)23(25)26)20(24)21-9-8-16-13(2)22-18-7-6-15(27-3)11-17(16)18/h4-7,10-11,22H,8-9H2,1-3H3,(H,21,24) INCHIAUX=WQFVFHJJVUCINZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106890 SCANS=4456 63.777649 2916.0 66.745613 3375.0 82.401993 3488.0 89.16684 3671.0 91.027641 2974.0 92.381706 3160.0 102.487541 2718.0 103.905823 2776.0 103.920677 5131.0 104.290024 4596.0 109.029442 12570.0 112.619492 3194.0 116.211349 3425.0 118.030113 14626.0 118.659073 4279.0 121.029198 22542.0 122.037613 17011.0 134.061111 20490.0 136.040344 70451.0 144.045258 4235.0 145.040955 16652.0 145.052887 7625.0 147.056793 3152.0 158.0616 5344.0 159.069107 4610.0 162.043106 18698.0 162.056534 31874.0 173.034027 3568.0 173.04892 4107.0 174.05629 53527.0 174.956543 13425.0 175.051239 33288.0 179.046341 1794271.0 179.936676 3237.0 181.955383 3648.0 186.056396 4422.0 188.034363 4529.0 192.054108 36085.0 224.044037 216132.0 229.098129 7453.0 235.925537 5526.0 297.901031 13049.0 319.150208 4574.0 351.122955 201879.0 360.022858 4144.0 364.320068 4716.0 366.146393 6840351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106891 PEPMASS=412.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C20H21N3O4/c1-12-4-5-14(10-19(12)23(25)26)20(24)21-9-8-16-13(2)22-18-7-6-15(27-3)11-17(16)18/h4-7,10-11,22H,8-9H2,1-3H3,(H,21,24) INCHIAUX=WQFVFHJJVUCINZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106891 SCANS=4457 65.031227 2644.0 65.146362 2600.0 67.525337 2449.0 92.383652 2984.0 97.421997 2676.0 104.293617 3389.0 129.643387 2354.0 136.04039 14411.0 143.581192 2907.0 175.051498 3807.0 179.046356 312075.0 192.053207 4040.0 211.251862 3393.0 224.044037 63739.0 351.123901 21826.0 366.146118 2113941.0 391.567932 2727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106892 PEPMASS=390.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C20H21N3O4/c1-12-4-5-14(10-19(12)23(25)26)20(24)21-9-8-16-13(2)22-18-7-6-15(27-3)11-17(16)18/h4-7,10-11,22H,8-9H2,1-3H3,(H,21,24) INCHIAUX=WQFVFHJJVUCINZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106892 SCANS=4458 82.395416 3057.0 104.28022 4532.0 216.802399 4128.0 219.981079 3758.0 375.120544 19678.0 390.142365 9775851.0 408.153259 13256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106893 PEPMASS=338.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-ethyl-4-(4-methylpiperidyl)-3-nitrohydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c([N+](=O)[O-])c(N2CCC(C)CC2)c2ccccc21 INCHI=InChI=1S/C17H21N3O3/c1-3-19-14-7-5-4-6-13(14)15(16(17(19)21)20(22)23)18-10-8-12(2)9-11-18/h4-7,12H,3,8-11H2,1-2H3 INCHIAUX=ZJTDUGXANJCHPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106893 SCANS=4459 64.541557 2167.0 87.630249 2523.0 92.40786 2475.0 99.080566 3321.0 127.441002 2425.0 143.034302 2471.0 165.054306 4441.0 167.357056 2981.0 178.554993 2273.0 185.117859 2452.0 188.703415 2648.0 212.498672 3148.0 225.062836 15575.0 226.071014 16035.0 236.080185 5777.0 241.057739 334830.0 241.168289 5038.0 249.086899 21990.0 269.164948 4123.0 270.112183 2660.0 276.111328 12172.0 282.085419 4440.0 288.110229 10927.0 298.154053 10024.0 302.125336 5399.0 320.136749 56671.0 321.143433 5582.0 338.146637 1809529.0 356.157043 6234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106894 PEPMASS=316.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-ethyl-4-(4-methylpiperidyl)-3-nitrohydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c([N+](=O)[O-])c(N2CCC(C)CC2)c2ccccc21 INCHI=InChI=1S/C17H21N3O3/c1-3-19-14-7-5-4-6-13(14)15(16(17(19)21)20(22)23)18-10-8-12(2)9-11-18/h4-7,12H,3,8-11H2,1-2H3 INCHIAUX=ZJTDUGXANJCHPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106894 SCANS=4460 54.231419 2738.0 56.360329 2579.0 69.033409 18431.0 69.069763 14408.0 71.049026 3674.0 73.971687 2697.0 79.054008 10134.0 80.061928 7071.0 81.070038 38736.0 96.080658 22783.0 98.096184 44151.0 99.079849 11586.0 108.080452 4368.0 118.685661 3245.0 119.452171 2727.0 145.038956 17472.0 147.054565 6625.0 157.075043 13466.0 159.090881 3642.0 160.074738 11766.0 172.049973 43711.0 173.06987 6817.0 175.086517 35688.0 176.070847 4669.0 185.070663 4912.0 186.064514 12376.0 188.069733 30860.0 199.073044 16153.0 200.08136 44732.0 204.064529 11708.0 212.129562 12979.0 213.103073 5679.0 214.096893 87582.0 219.075455 12139.0 225.101471 28468.0 226.095718 3605.0 226.120956 5301.0 227.115265 16032.0 228.112152 11579.0 230.092636 3794.0 230.127975 11859.0 238.096451 3970.0 239.117111 82548.0 240.125229 76003.0 242.128098 12633.0 252.112488 106416.0 253.134628 45667.0 254.127747 20795.0 254.162384 11910.0 264.111969 4853.0 266.128113 15549.0 267.148682 92634.0 270.12262 78313.0 270.158966 31094.0 280.143829 260726.0 281.152313 6089.0 282.15921 207713.0 296.824921 3933.0 298.154175 4065701.0 316.164673 1428634.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106895 PEPMASS=218.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=N)O INCHI=InChI=1S/C12H15N3O/c1-8-9(6-7-14-12(13)16)10-4-2-3-5-11(10)15-8/h2-5,15H,6-7H2,1H3,(H3,13,14,16) INCHIAUX=LQYGMXMCMKIKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106895 SCANS=4461 66.880127 3531.0 70.092613 3544.0 74.45015 3577.0 77.039017 3187.0 82.417709 4622.0 87.055489 57809.0 92.401138 4976.0 96.86879 3733.0 113.05954 4807.0 113.679382 3480.0 115.054314 4410.0 117.057404 6385.0 117.06974 16036.0 130.064987 41794.0 131.072861 3551.0 131.085251 5224.0 132.080765 6095.0 135.92572 4118.0 136.247177 4195.0 143.072937 149730.0 146.09668 15692.0 155.106613 8360.0 156.080795 44207.0 157.088547 14543.0 157.583206 5630.0 158.096344 14524530.0 158.61261 4925.0 173.107483 18830.0 175.09404 5511.0 175.123199 36574.0 183.090775 40600.0 184.075012 82902.0 201.102051 5513130.0 218.128586 236195.0 218.152603 7530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106896 PEPMASS=240.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=N)O INCHI=InChI=1S/C12H15N3O/c1-8-9(6-7-14-12(13)16)10-4-2-3-5-11(10)15-8/h2-5,15H,6-7H2,1H3,(H3,13,14,16) INCHIAUX=LQYGMXMCMKIKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106896 SCANS=4462 50.256931 2221.0 57.573559 2500.0 61.497429 2299.0 72.054604 2234.0 74.184547 2311.0 87.20015 2309.0 95.196777 2364.0 105.462761 2527.0 119.502274 2088.0 151.009293 3307.0 156.285202 2706.0 239.147736 2876.0 240.110413 2977131.0 241.080429 3678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106897 PEPMASS=216.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=N)O INCHI=InChI=1S/C12H15N3O/c1-8-9(6-7-14-12(13)16)10-4-2-3-5-11(10)15-8/h2-5,15H,6-7H2,1H3,(H3,13,14,16) INCHIAUX=LQYGMXMCMKIKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106897 SCANS=4463 59.024658 146480.0 62.9589 2074.0 66.765503 2257.0 68.414352 2286.0 87.461678 2625.0 88.981987 2333.0 118.726173 2336.0 122.894234 10433.0 125.873047 15792.0 126.882423 2842.0 156.08226 27625.0 157.863113 151403.0 170.871918 3278.0 173.108414 1211369.0 199.851181 10625.0 216.011841 4966.0 216.114243 595418.0 216.853592 24927.0 234.828827 2415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106898 PEPMASS=262.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=N)O INCHI=InChI=1S/C12H15N3O/c1-8-9(6-7-14-12(13)16)10-4-2-3-5-11(10)15-8/h2-5,15H,6-7H2,1H3,(H3,13,14,16) INCHIAUX=LQYGMXMCMKIKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106898 SCANS=4464 59.02475 2414.0 81.56089 1984.0 99.925827 52261.0 104.325409 2413.0 116.92894 12285.0 119.604393 1892.0 129.417297 2411.0 142.696259 2328.0 173.108826 36201.0 173.871872 5153.0 182.428558 2558.0 187.850555 8930.0 188.858856 10220.0 205.861191 77537.0 216.114273 146118.0 261.858063 2662.0 311.19635 2320.0 396.367889 2284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106899 PEPMASS=198.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-amino-3-(2-fluorophenyl)propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N)c1ccccc1F INCHI=InChI=1S/C10H12FNO2/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5,9H,6,12H2,1H3 INCHIAUX=SUVMVUFJILWDSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106899 SCANS=4465 79.188103 3179.0 90.321213 3422.0 91.054268 5266.0 95.029167 5816.0 101.039047 5285.0 108.037422 5263.0 109.044388 37501.0 117.070374 4549.0 121.044891 22762.0 123.024551 7715.0 124.032303 3775.0 124.05571 100213.0 126.955704 28951.0 133.950027 4302.0 139.055359 14197525.0 139.481735 4325.0 144.965973 17956.0 147.855438 3465.0 149.039642 1278409.0 151.9617 4230.0 156.965897 13724.0 161.05983 4153.0 174.986145 25188.0 180.696899 3444.0 181.065796 3705611.0 198.000626 14980.0 198.092285 382004.0 199.076813 51769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106900 PEPMASS=456.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-2,3,4,5,6,7,9,10-o ctahydroacridine-1,8-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 INCHI=InChI=1S/C30H33NO3/c1-18-6-10-20(11-7-18)31-22-14-29(2,3)16-24(33)27(22)26(19-8-12-21(32)13-9-19)28-23(31)15-30(4,5)17-25(28)34/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=MVASXTMGMWKCKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106900 SCANS=4466 53.94099 2427.0 60.491001 2783.0 60.549179 2668.0 66.755493 3136.0 78.746964 2896.0 82.314468 2626.0 82.412682 2822.0 100.816116 2483.0 124.233253 2389.0 130.09021 2660.0 193.979645 2934.0 215.507355 3219.0 306.147705 3530.0 362.210938 1438073.0 456.253418 95389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106901 PEPMASS=478.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-2,3,4,5,6,7,9,10-o ctahydroacridine-1,8-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 INCHI=InChI=1S/C30H33NO3/c1-18-6-10-20(11-7-18)31-22-14-29(2,3)16-24(33)27(22)26(19-8-12-21(32)13-9-19)28-23(31)15-30(4,5)17-25(28)34/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=MVASXTMGMWKCKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106901 SCANS=4467 96.062843 3169.0 118.681213 4226.0 122.148064 3483.0 185.424591 3603.0 215.341934 3473.0 300.871918 3685.0 303.228577 3732.0 337.039307 3635.0 344.133209 3227.0 463.211182 6165.0 475.531555 3618.0 478.234985 8971338.0 488.450439 3970.0 496.245209 88195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106902 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106902 SCANS=4468 52.582699 203848.0 55.17078 224037.0 57.07024 662546.0 59.049721 1029482.0 67.054802 529776.0 69.070374 1571681.0 70.029091 581483.0 72.044777 4400641.0 73.028923 392865.0 85.064949 3460348.0 86.096718 441495.0 87.080872 511755.0 90.055191 55760304.0 92.38813 302545.0 95.049423 1353132.0 98.02375 3838977.0 99.979683 241020.0 100.039543 475853.0 103.075531 3790634.0 113.059837 1145638.0 116.034264 7899342.0 120.600014 226391.0 124.07579 4890927.0 131.070175 367133.0 142.086456 2851332.0 154.944122 289399.0 156.102386 361694.0 160.097031 1127273.0 166.086151 1329712.0 170.135239 264009.0 174.112549 1697514.0 184.097031 15483497.0 202.107529 25423744.0 220.118011 43116420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106903 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106903 SCANS=4469 58.149349 147688.0 59.01371 655187.0 71.013763 5978192.0 71.050133 2787689.0 71.836357 158732.0 88.04055 69855896.0 92.379158 179962.0 99.045433 1041680.0 116.071953 896671.0 129.056366 493805.0 146.082581 31689844.0 163.913589 156466.0 209.764984 173895.0 209.786224 648532.0 218.10379 34519100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106904 PEPMASS=242.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106904 SCANS=4470 55.407799 47668.0 69.733749 48087.0 72.718102 43182.0 85.022423 61922.0 104.302811 59179.0 112.036919 1584356.0 112.044853 103469.0 120.868156 62746.0 136.221497 55331.0 146.913483 50400.0 153.052414 1483141.0 154.760193 47188.0 160.752228 48529.0 171.062271 92414.0 212.311508 88369.0 224.089584 1760866.0 242.100037 34690304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106905 PEPMASS=437.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106905 SCANS=4471 50.465229 20842.0 52.65044 19107.0 58.037521 19823.0 71.013687 201456.0 71.049973 46455.0 72.583717 21168.0 88.040512 2374535.0 100.782333 23290.0 116.071312 26820.0 146.082687 973256.0 147.694702 22307.0 174.113205 22510.0 209.57518 31036.0 209.594955 43489.0 218.103928 8777581.0 251.313919 23062.0 315.735138 23172.0 327.05899 24313.0 331.175995 24381.0 437.215515 86078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106906 PEPMASS=351.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Daphnoretin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O INCHI=InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 INCHIAUX=JRHMMVBOTXEHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106906 SCANS=4472 50.196941 3127.0 57.715672 3374.0 73.887093 3588.0 73.947502 4714.0 77.656197 3058.0 82.478073 3639.0 85.856117 4189.0 90.940033 3120.0 104.27845 4313.0 135.008911 43813.0 147.008438 6922.0 161.025772 22117.0 163.003983 1183679.0 178.026703 7004.0 190.999054 2963066.0 206.0224 218428.0 224.049667 6304.0 231.784439 3706.0 232.813354 3986.0 251.035721 8087.0 252.043381 168595.0 256.04245 4824.0 263.036133 15664.0 264.043549 43766.0 279.030304 43410.0 279.06665 24175.0 280.037567 77299.0 292.039062 48295.0 295.063232 37479.0 307.02478 22684.0 308.032501 96108.0 323.057037 78504.0 336.028381 2984970.0 349.335632 7432.0 351.051758 9484158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106907 PEPMASS=353.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daphnoretin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O INCHI=InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 INCHIAUX=JRHMMVBOTXEHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106907 SCANS=4473 61.075272 5787.0 65.190407 4965.0 68.997719 29846.0 75.981903 4952.0 86.354584 7856.0 88.273483 22715.0 89.038834 6694.0 95.04924 9126.0 103.05423 5595.0 107.049171 30144.0 107.385651 5620.0 117.033546 5775.0 118.041039 19665.0 121.028183 8284.0 133.028305 7353.0 135.043915 76831.0 145.028351 61984.0 146.036255 79435.0 146.047058 5503.0 147.044327 116558.0 149.023285 54028.0 150.031219 172070.0 151.038849 70746.0 161.023163 12243.0 162.031052 22154.0 163.039108 89474.0 164.011032 83527.0 164.046692 357905.0 165.018341 157033.0 173.022888 25689.0 177.018341 199561.0 178.026031 769373.0 179.033783 4007864.0 185.369629 5850.0 189.018097 187602.0 191.03392 212423.0 192.041489 646780.0 193.013443 46136.0 207.028778 21703.0 208.036453 425234.0 209.042068 10499.0 212.045792 23226.0 221.061996 45704.0 225.089035 6967.0 226.061462 18831.0 237.053345 24576.0 238.06189 68228.0 239.034454 24931.0 240.040802 56395.0 241.04953 9091.0 249.055923 7542.0 253.049866 20046.0 253.085968 32691.0 254.057648 64715.0 264.040588 20155.0 265.049652 45230.0 265.082123 7437.0 266.056366 21974.0 267.029266 12082.0 268.03656 24342.0 269.043945 25890.0 279.062347 5973.0 281.043518 104103.0 282.051758 159014.0 293.045593 26054.0 294.051849 156465.0 297.075073 30124.0 309.040741 17778.0 309.075195 267092.0 309.11557 8774.0 310.04657 1139189.0 321.03952 65067.0 325.06778 23469.0 335.054962 11838.0 336.987549 8387.0 337.034027 296980.0 338.041626 4853771.0 351.345581 26401.0 352.054016 22263.0 353.065063 36797152.0 354.79361 25731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106908 PEPMASS=375.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daphnoretin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O INCHI=InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 INCHIAUX=JRHMMVBOTXEHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106908 SCANS=4474 56.536152 2661.0 61.92004 2296.0 64.807037 2677.0 73.259781 2676.0 80.845589 2450.0 81.314781 2773.0 104.272797 3224.0 207.320724 2432.0 231.727463 2722.0 375.047302 2447857.0 393.057617 290617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106909 PEPMASS=330.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxy-2-phenylethyl)amino]-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-di one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCC(O)c3ccccc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-11(22)10-7-5-4-6-8-10/h4-8,11,22H,9H2,1-3H3,(H,17,18) INCHIAUX=JXNWYWZIOMMTSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106909 SCANS=4475 57.0453 10845.0 67.02977 6439.0 71.009651 3620.0 71.044151 3888.0 73.944672 4609.0 74.706879 4240.0 81.044998 5142.0 82.040878 8217.0 83.060669 199684.0 91.054268 33839.0 92.369171 4391.0 94.040161 314450.0 96.088333 4162.0 96.297401 4406.0 98.071274 7645.0 103.054207 5187.0 104.062286 10570.0 105.069817 19789.0 108.055702 17884.0 109.039978 17971.0 111.055351 143363.0 112.050613 19070.0 117.070137 6186.0 118.065323 49486.0 123.066231 19946.0 130.06514 26091.0 136.073868 6413.0 144.080811 28556.0 145.075623 45375.0 149.081573 7108.0 151.061523 793656.0 157.076538 5377.0 164.093918 7047.0 168.076736 154318.0 169.074677 8066.0 171.092224 34197.0 172.099442 7891.0 177.077209 103741.0 181.071991 587585.0 183.088943 8248.0 186.102249 140440.0 193.072388 6086.0 194.079391 9756.0 196.087723 21985.0 207.309128 5739.0 208.082947 4399580.0 209.092026 8473.0 210.099426 10047.0 212.105545 6850.0 226.096558 28057.0 227.12915 416519.0 234.098389 277435.0 238.097687 4621.0 240.101288 41417.0 255.123917 1130184.0 268.096771 6243.0 268.156403 7145.0 270.110046 7132.0 283.117493 85179.0 295.120392 25020.0 297.120972 63581.0 310.72464 21166.0 311.132355 5503.0 312.145203 17915932.0 313.5755 18108.0 330.155701 5836050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106910 PEPMASS=328.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxy-2-phenylethyl)amino]-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-di one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCC(O)c3ccccc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-11(22)10-7-5-4-6-8-10/h4-8,11,22H,9H2,1-3H3,(H,17,18) INCHIAUX=JXNWYWZIOMMTSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106910 SCANS=4476 50.46841 2854.0 82.398697 2926.0 104.287323 3984.0 107.049667 3974.0 111.039619 3010.0 141.648499 2667.0 141.674774 2868.0 178.049469 3377.0 182.706268 2807.0 191.946686 14448.0 193.073853 227272.0 198.588959 2495.0 206.068207 51992.0 207.076096 107797.0 207.097549 4939.0 208.083694 510439.0 222.099426 107833.0 222.124146 4545.0 222.341339 2869.0 230.68425 3179.0 235.071289 4874.0 237.062317 27417.0 250.094177 165196.0 326.125946 59522.0 328.141663 2708431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106911 PEPMASS=374.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxy-2-phenylethyl)amino]-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-di one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCC(O)c3ccccc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-11(22)10-7-5-4-6-8-10/h4-8,11,22H,9H2,1-3H3,(H,17,18) INCHIAUX=JXNWYWZIOMMTSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106911 SCANS=4477 66.740349 2727.0 82.396141 2629.0 104.283531 3334.0 136.207672 2808.0 179.488586 2687.0 193.073273 54546.0 206.069153 4591.0 207.076538 17039.0 208.084244 133482.0 222.099869 38674.0 237.95694 2746.0 250.094803 43332.0 269.31073 2719.0 326.126404 15315.0 328.141846 962891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106912 PEPMASS=312.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxy-2-phenylethyl)amino]-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-di one CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCC(O)c3ccccc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-11(22)10-7-5-4-6-8-10/h4-8,11,22H,9H2,1-3H3,(H,17,18) INCHIAUX=JXNWYWZIOMMTSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106912 SCANS=4478 53.704311 3461.0 56.37418 3257.0 57.045361 16566.0 65.80661 3060.0 66.818398 3540.0 73.942284 5524.0 81.045357 7284.0 82.040802 8131.0 83.060669 167179.0 91.054527 30096.0 94.040138 247885.0 98.071312 6056.0 104.062187 7619.0 104.27639 4422.0 104.68074 3979.0 105.070251 9028.0 108.055702 7495.0 109.039917 9193.0 111.055237 102680.0 112.050743 17936.0 117.070129 4184.0 118.065277 29896.0 123.06691 17590.0 126.066223 4166.0 127.050529 6212.0 130.004791 3706.0 130.06575 26413.0 135.066467 8240.0 136.074234 5233.0 142.060349 4375.0 144.080704 22051.0 145.075455 40973.0 149.082092 7537.0 151.061478 603686.0 157.076096 6713.0 159.091431 6840.0 168.076797 96594.0 169.074265 4656.0 171.091858 30990.0 172.098953 5617.0 177.077225 79806.0 181.072052 458106.0 183.08992 12141.0 186.102371 133003.0 194.080078 6737.0 196.086716 21758.0 208.082947 2794024.0 209.123535 4586.0 209.144592 8214.0 210.101562 5859.0 212.104294 13007.0 226.096512 14777.0 227.12912 361600.0 234.098297 183630.0 240.100906 47381.0 255.123901 844827.0 268.092041 4830.0 268.156677 7326.0 283.117584 54787.0 288.927612 4748.0 295.119507 16557.0 297.120697 54996.0 310.687622 5999.0 310.729248 17496.0 311.137207 4717.0 312.145172 15306443.0 313.573822 8664.0 313.612183 4392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106913 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208585 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26-,27+,29-,30+,31+,32?/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-COFCGGQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106913 SCANS=4479 55.018269 10197.0 56.049759 29908.0 58.065498 355721.0 59.049358 30113.0 67.054459 38890.0 68.499298 5367.0 70.065262 6326.0 70.206268 5688.0 71.049408 227568.0 72.081047 73960.0 75.04425 308441.0 79.054367 53483.0 81.033623 26252.0 81.07 32778.0 82.06514 14239.0 83.049232 23124.0 84.080879 313401.0 85.028412 27940.0 85.064827 45380.0 87.043983 31608.0 88.075783 189259.0 91.054291 93521.0 92.410217 6493.0 93.069794 45813.0 93.581589 6371.0 94.065048 22983.0 95.049026 40585.0 96.080681 15312.0 97.058159 11479.0 97.064758 40337.0 98.096031 24866.0 99.04393 8000.0 99.080498 6773.0 101.059464 69770.0 105.069839 68398.0 107.048767 32300.0 108.08049 54337.0 109.028267 14751.0 109.064453 60877.0 110.096092 25246.0 111.043869 39391.0 111.08078 6572.0 113.059341 54256.0 114.091072 9074.0 115.054283 10534.0 117.069679 100824.0 119.048843 11460.0 119.08551 36487.0 120.04422 342575.0 121.064346 57765.0 121.10022 6618.0 122.096329 36542.0 123.043793 32223.0 123.079742 17177.0 125.059303 58078.0 126.090919 6437.0 127.074272 6569.0 128.061951 11984.0 129.069595 350236.0 130.064484 5950.0 131.048599 10546.0 131.085251 288844.0 133.064316 10690.0 133.100769 35702.0 134.095963 30194.0 135.043915 13260.0 135.080048 25329.0 136.111481 9666.0 137.059662 87501.0 138.054825 56003.0 139.039536 9464.0 139.074966 10764.0 141.054657 28457.0 141.06955 68827.0 142.077469 23049.0 143.071701 15399.0 143.085358 110737.0 144.044052 43027.0 144.080887 12891.0 145.065002 32850.0 145.088608 11082.0 145.100845 42843.0 146.096405 27184.0 147.080276 37089.0 147.1035 13669.0 147.117081 11100.0 148.111862 51503.0 149.059372 24307.0 149.095886 23935.0 151.07515 31515.0 153.054688 36073.0 153.069763 28544.0 155.070663 13158.0 155.085037 217483.0 156.09317 27397.0 157.064606 39092.0 157.100845 375013.0 158.096619 34722.0 159.080353 74856.0 159.102951 8229.0 159.11647 142239.0 160.112 26727.0 161.059448 41870.0 161.095718 185488.0 162.054626 2710386.0 163.075043 8066.0 163.111511 6613.0 164.10672 8685.0 165.069092 45014.0 167.069733 41081.0 167.085281 135468.0 169.064713 7782.0 169.085617 12662.0 169.100815 143803.0 170.096008 9256.0 171.079865 52776.0 171.11644 28933.0 172.111481 28935.0 173.095612 60891.0 173.120361 21991.0 174.127258 133565.0 175.111649 10387.0 175.135254 27974.0 176.07048 9908.0 176.106567 10451.0 176.143753 9227.0 177.09111 11108.0 178.07785 28401.0 178.121964 12798.0 179.084991 111948.0 180.090469 14312.0 180.11969 6270.0 181.066254 8597.0 181.101074 167808.0 182.096252 27704.0 183.080536 41602.0 183.11676 64479.0 184.111557 34009.0 185.096146 66986.0 185.119614 41512.0 186.127869 34653.0 187.111237 63866.0 188.10672 10434.0 188.143921 11599.0 189.090714 24605.0 189.126343 9059.0 190.078537 9936.0 190.122467 6675.0 191.066376 9463.0 191.085037 107064.0 191.129898 9599.0 192.093399 26683.0 192.137894 11686.0 193.100525 299894.0 194.108109 6844.0 195.080124 42396.0 195.099579 7249.0 195.117432 152953.0 196.089584 10980.0 196.111969 42696.0 197.097336 55892.0 198.126923 99986.0 199.111496 63888.0 199.132645 9582.0 200.143173 39340.0 201.090622 14824.0 201.15123 8851.0 202.078644 11544.0 202.158203 48318.0 203.085587 52575.0 203.105331 10108.0 204.093002 159411.0 205.100769 184517.0 205.122025 10706.0 206.115356 45011.0 206.153412 15559.0 207.081802 12016.0 207.116684 161198.0 208.088089 21473.0 208.125916 7865.0 209.096802 77854.0 209.132309 215574.0 210.127075 476960.0 211.111252 74927.0 211.135391 64350.0 212.142776 387311.0 213.090652 7090.0 213.126709 31496.0 213.151245 62151.0 214.121414 12173.0 214.159164 23530.0 215.106552 14661.0 216.092957 27277.0 216.138062 13641.0 217.099915 47943.0 218.10965 11077.0 219.07814 21921.0 219.116577 714807.0 220.08754 10237.0 221.096375 122539.0 221.132034 215709.0 222.103592 26299.0 222.127991 37836.0 223.111557 141130.0 224.121246 9365.0 224.143753 30756.0 225.090668 14057.0 225.127899 85251.0 225.150055 13239.0 226.122955 8590.0 226.156326 7853.0 227.106781 87225.0 227.131561 6980.0 227.144363 9453.0 228.138412 24699.0 229.100861 84956.0 229.122681 20835.0 230.109879 8203.0 230.152451 10899.0 231.115448 85521.0 232.086884 44676.0 233.095551 8315.0 234.10376 10790.0 234.128281 7369.0 235.111176 90742.0 235.135086 17522.0 236.116699 25181.0 236.143585 58101.0 237.087708 9239.0 237.127197 303901.0 237.150452 19152.0 238.122314 30230.0 238.157562 65372.0 239.106125 36597.0 239.141678 50759.0 240.139511 8709.0 241.121674 8651.0 241.157913 30250.0 242.151474 53478.0 243.137848 10427.0 244.169281 32873.0 246.10257 25179.0 246.128189 9962.0 247.111115 387462.0 248.142136 69309.0 249.126495 131638.0 249.150436 19343.0 250.09639 8745.0 250.160934 48423.0 251.109985 19224.0 251.142105 332259.0 252.173065 8489.0 253.121536 76325.0 253.157272 35995.0 254.154205 14988.0 255.137573 30305.0 257.155304 7461.0 259.133026 74411.0 261.124847 60943.0 261.153564 12937.0 262.156677 8966.0 263.13385 49158.0 264.113312 22969.0 264.138397 37535.0 264.174133 193646.0 265.119537 113318.0 266.154297 45070.0 267.137634 41343.0 268.166962 7843.0 269.151947 102377.0 270.185181 57995.0 271.132019 35072.0 274.158173 124495.0 277.146881 13055.0 279.136963 476445.0 280.134949 8281.0 280.169128 242157.0 281.151245 103395.0 282.183136 28776.0 283.166534 49609.0 284.164673 25728.0 291.162262 9220.0 292.168823 485882.0 293.152954 25566.0 294.151367 9686.0 294.184601 27525.0 295.154846 84123.0 296.163635 37508.0 296.19928 169035.0 297.147766 127274.0 298.179718 213609.0 299.160431 12994.0 302.177185 10078.0 306.184998 150780.0 309.171875 38152.0 310.17691 48030.0 311.162323 204330.0 312.196594 29480.0 313.175842 13697.0 314.174255 13346.0 314.212433 8713.0 316.191101 51719.0 324.194702 1658167.0 327.181305 39517.0 328.18927 27978.0 328.226288 41064.0 329.171631 57039.0 330.204865 151713.0 338.21048 108563.0 342.205963 204439.0 343.192261 51826.0 346.199677 33542.0 356.220795 1383399.0 361.196198 8318.0 370.23468 63447.0 374.231628 518983.0 388.247009 836630.0 392.245209 26312.0 406.257538 509766.0 424.267029 184040.0 424.329742 12141.0 461.245941 8202.0 471.231812 9449.0 485.24765 12631.0 503.251678 179800.0 507.286865 44654.0 517.264404 12062.0 535.279358 621381.0 542.298767 8598.0 549.2948 11327.0 553.289856 59640.0 567.305176 613067.0 569.292358 9750.0 581.690491 36076.0 585.315735 37029484.0 588.974243 34579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106914 PEPMASS=607.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208585 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26-,27+,29-,30+,31+,32?/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-COFCGGQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106914 SCANS=4480 58.0653 11767.0 64.435341 2915.0 80.517921 2762.0 80.578827 3096.0 82.41436 2996.0 84.080994 38039.0 95.090202 2845.0 104.307663 4219.0 124.804291 3265.0 140.106506 3211.0 149.096298 3111.0 213.387939 3687.0 237.127029 3673.0 263.647766 2998.0 324.196594 6048.0 344.530945 3903.0 356.221344 50490.0 374.23111 70382.0 388.247406 691393.0 406.257843 756777.0 428.24173 24971.0 432.653412 3330.0 607.297852 910875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106915 PEPMASS=629.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208585 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26-,27+,29-,30+,31+,32?/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-COFCGGQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106915 SCANS=4481 50.70018 2908.0 82.432487 3290.0 92.414749 3533.0 130.557327 3112.0 160.040451 38391.0 193.749649 2926.0 198.641495 2809.0 349.743011 3095.0 375.428101 3034.0 458.044739 2579.0 629.299683 4533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106916 PEPMASS=619.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208585 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26-,27+,29-,30+,31+,32?/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-COFCGGQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106916 SCANS=4482 55.18272 2790.0 59.703308 3124.0 69.275528 2919.0 121.508499 2921.0 121.675682 2923.0 138.358673 2772.0 138.642822 3565.0 157.018219 2757.0 256.290497 2878.0 535.93634 2790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106917 PEPMASS=316.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C18H21NO4/c1-13-4-7-15(8-5-13)23-11-10-19-18(20)14-6-9-16(21-2)17(12-14)22-3/h4-9,12H,10-11H2,1-3H3,(H,19,20) INCHIAUX=RVFDXGHFHFPIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106917 SCANS=4483 65.512978 2721.0 73.953743 3585.0 74.172684 2752.0 79.054092 6531.0 92.376999 4090.0 94.04171 3757.0 98.58194 2993.0 109.028442 3919.0 118.652397 3683.0 122.036423 13341.0 126.030769 14708.0 132.080902 83828.0 150.520905 3331.0 155.070007 14090.0 160.075455 15349.0 164.506638 10663.0 165.054611 6250004.0 165.605515 5520.0 178.086288 55827.0 208.096664 420926.0 209.415604 5893.0 239.756271 2795.0 244.34697 3266.0 268.132721 19452.0 280.13147 4784.0 298.143616 51611.0 316.153809 719608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106918 PEPMASS=338.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C18H21NO4/c1-13-4-7-15(8-5-13)23-11-10-19-18(20)14-6-9-16(21-2)17(12-14)22-3/h4-9,12H,10-11H2,1-3H3,(H,19,20) INCHIAUX=RVFDXGHFHFPIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106918 SCANS=4484 61.437481 2734.0 62.14016 2233.0 77.960892 2363.0 92.372948 3116.0 104.281212 3226.0 118.141434 2579.0 130.541779 2523.0 140.431427 2632.0 323.109833 3018.0 336.534729 3291.0 338.135773 3417646.0 339.744934 3245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106919 PEPMASS=350.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C18H21NO4/c1-13-4-7-15(8-5-13)23-11-10-19-18(20)14-6-9-16(21-2)17(12-14)22-3/h4-9,12H,10-11H2,1-3H3,(H,19,20) INCHIAUX=RVFDXGHFHFPIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106919 SCANS=4485 66.123123 2021.0 104.285881 2641.0 121.029953 3333.0 122.024673 10218.0 152.035309 9772.0 157.96843 2795.0 170.03334 21086.0 172.379059 2322.0 196.025024 2896.0 278.016602 3957.0 293.041992 66011.0 324.480316 2548.0 344.957855 2355.0 350.063141 160859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106920 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H INCHIAUX=KPGMHZQXQVDYNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106920 SCANS=4486 67.392929 2287.0 90.60257 2650.0 92.402023 3115.0 93.03437 4373.0 104.311447 2902.0 107.373131 2469.0 118.679459 2614.0 121.029663 298091.0 133.029251 3060.0 139.040222 4556.0 149.024841 27665.0 153.612762 2050.0 153.780273 2224.0 172.885971 9161.0 195.045837 2988.0 197.06221 4313.0 200.881607 56046.0 212.219589 3951.0 213.055939 49641.0 224.047577 3474.0 225.055908 11577.0 241.05072 51704.0 269.045929 710080.0 269.286804 2294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106921 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H INCHIAUX=KPGMHZQXQVDYNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106921 SCANS=4487 57.02206 2928.0 66.755318 3170.0 71.049728 2884.0 71.421333 2646.0 82.411758 3198.0 87.116028 2795.0 105.033546 33570.0 121.028374 115121.0 133.028442 65672.0 136.232285 3832.0 137.023163 40694.0 149.023148 6760.0 151.038879 5263.0 153.069321 4031.0 159.078751 3638.0 169.064789 30396.0 181.06459 11735.0 187.075165 16449.0 197.05957 129977.0 215.070114 44875.0 225.029602 4589.0 225.05426 94092.0 242.056549 3778.0 243.064301 26854.0 247.89325 10948.0 253.049423 52986.0 271.059906 6167910.0 272.657532 2767.0 288.925751 4974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106922 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3',4'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H INCHIAUX=KPGMHZQXQVDYNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106922 SCANS=4488 60.689072 2499.0 73.970497 2542.0 75.800049 2562.0 92.785347 2974.0 121.0298 23627.0 136.245728 3220.0 158.007309 2641.0 209.018097 8257.0 209.038712 5021.0 213.056671 2945.0 269.045807 159942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106923 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lysergol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(CO)C=C2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15?/m0/s1 INCHIAUX=BIXJFIJYBLJTMK-MYHCZTBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106923 SCANS=4489 70.065552 8036.0 73.940369 3536.0 73.975342 4047.0 77.056793 3445.0 79.021606 5352.0 97.487343 3673.0 97.554077 3990.0 100.075539 7899.0 104.265503 4629.0 136.183777 5026.0 144.080917 23526.0 154.066055 15407.0 155.07341 4064.0 156.080673 19181.0 167.072327 10287.0 168.080582 189125.0 176.950623 23999.0 176.990005 4243.0 180.080231 90845.0 182.083023 32624.0 191.073212 5951.0 192.08165 19419.0 193.087662 29388.0 194.096191 301682.0 194.961212 22851.0 195.000473 16267.0 196.112289 50681.0 197.107162 473603.0 206.096451 75189.0 207.092072 5768.0 208.112183 7931.0 208.676651 4492.0 208.694473 9984.0 209.107422 27737.0 210.091141 123108.0 212.106522 161738.0 213.92131 8490.0 221.107956 5561.0 222.115402 24732.0 223.122559 60393.0 224.106934 528504.0 224.130341 52566.0 225.138397 17220.0 228.138138 4294.0 231.931824 7152.0 237.13826 80982.0 239.118042 15466.0 240.125336 1185621.0 254.09906 10745.0 254.139465 15781.0 255.148773 18820494.0 256.204681 8901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106924 PEPMASS=298.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC#N)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C17H19N3O2/c1-13-2-3-15-14(11-17(21)22-16(15)10-13)12-20-8-6-19(5-4-18)7-9-20/h2-3,10-11H,5-9,12H2,1H3 INCHIAUX=QXWPVMFVJXLDGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106924 SCANS=4490 56.04998 16773.0 58.06567 16220.0 65.757156 2522.0 70.065514 124871.0 72.081146 16469.0 82.052856 4877.0 83.060768 10927.0 83.225311 2460.0 96.06871 3164.0 97.07608 718210.0 98.083969 15626.0 99.091629 3453.0 111.0923 4465.0 118.654404 2599.0 124.086327 2624.0 125.094727 11403.0 145.064713 34345.0 157.967407 2726.0 173.059799 13390.0 175.076035 2766.0 184.487793 3019.0 186.09111 3341.0 189.236282 2630.0 213.976654 2512.0 214.086441 18730.0 216.101181 4564.0 226.085587 4393.0 228.101303 23177.0 271.143707 1649791.0 298.154541 882527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106925 PEPMASS=320.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC#N)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C17H19N3O2/c1-13-2-3-15-14(11-17(21)22-16(15)10-13)12-20-8-6-19(5-4-18)7-9-20/h2-3,10-11H,5-9,12H2,1H3 INCHIAUX=QXWPVMFVJXLDGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106925 SCANS=4491 55.084068 2841.0 62.444 2561.0 70.065308 16522.0 73.611847 2551.0 77.104553 2826.0 97.076042 153657.0 98.067627 2652.0 104.29937 2942.0 120.065826 28538.0 136.218262 2737.0 159.066177 3788.0 196.049744 28457.0 197.057419 5353.0 209.228027 2776.0 271.143799 168557.0 293.125488 312274.0 303.830963 3431.0 311.136108 63520.0 320.136444 4524065.0 334.15152 11639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106926 PEPMASS=441.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST082265 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 INCHIAUX=VYZPGMGWYUEREY-LCLDLZHKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106926 SCANS=4492 59.422089 3908.0 81.98378 3455.0 82.38015 3950.0 83.010674 48931.0 85.064529 3660.0 92.358337 5230.0 105.994133 3765.0 118.624077 3486.0 194.773712 4263.0 321.218445 158895.0 367.235168 5087.0 381.239502 827929.0 399.248291 5936.0 422.266693 17909.0 438.854156 5880.0 441.260834 14525764.0 443.682983 5594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106927 PEPMASS=441.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST082265 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 INCHIAUX=VYZPGMGWYUEREY-LCLDLZHKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106927 SCANS=4493 51.860909 3001.0 53.333351 2442.0 62.200371 3111.0 69.947487 3085.0 80.907333 3006.0 82.900124 3110.0 83.010727 6543.0 90.976677 3586.0 107.457062 3068.0 117.645973 3018.0 126.001892 3335.0 127.320969 2818.0 127.957237 3247.0 136.214355 3053.0 321.218811 41239.0 381.23996 206894.0 441.261353 4087314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106928 PEPMASS=419.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST082265 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 INCHIAUX=VYZPGMGWYUEREY-LCLDLZHKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106928 SCANS=4494 57.104321 2142.0 66.740211 2330.0 81.07032 9203.0 82.393517 2391.0 85.065117 33227.0 95.085693 4256.0 96.935089 2549.0 107.08551 12568.0 119.085114 3113.0 121.10157 3100.0 123.116638 4361.0 131.085587 6149.0 135.116684 4401.0 136.205185 2599.0 137.096725 2806.0 143.084839 2855.0 145.101761 10325.0 147.116547 9459.0 149.131882 3878.0 159.116791 16005.0 161.132431 5147.0 169.625702 2628.0 171.116821 12649.0 173.132843 12670.0 175.147568 3407.0 185.132187 3762.0 187.14801 3541.0 189.127853 22651.0 191.14241 11155.0 195.146225 2522.0 199.148041 10488.0 203.143188 5003.0 215.180176 3804.0 217.158875 5022.0 225.163483 6145.0 239.177841 3486.0 241.194519 4389.0 253.195526 4709.0 255.210297 9987.0 281.226318 100648.0 291.720734 2518.0 299.237 272502.0 300.234528 2625.0 359.25824 240868.0 397.202576 4352.0 415.213684 3334.0 419.159546 3630.0 419.22702 4947.0 419.282623 3373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106929 PEPMASS=419.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST082265 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 INCHIAUX=VYZPGMGWYUEREY-LCLDLZHKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106929 SCANS=4495 55.15279 2261.0 64.070557 2147.0 85.06472 2902.0 90.976547 3980.0 104.137787 2317.0 121.028282 2410.0 138.980209 3203.0 159.115646 3132.0 164.901398 2106.0 168.631546 2234.0 183.538544 2370.0 189.127182 9595.0 208.23024 11553.0 208.251144 2820.0 281.225708 29390.0 299.237091 74214.0 350.890778 8996.0 359.25824 67520.0 397.203888 9531.0 415.214233 5257.0 419.219391 25204.0 419.274597 9990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106930 PEPMASS=264.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=HHMXQTYZWQORAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106930 SCANS=4496 60.54916 2625.0 66.754883 2454.0 73.128998 2933.0 73.966637 2375.0 82.066162 10823.0 82.412537 3675.0 88.214859 2184.0 90.556259 2393.0 93.034531 16084.0 95.63797 2389.0 120.044792 3146.0 148.040695 17926.0 150.055878 10302.0 150.466965 2368.0 154.801315 2231.0 162.056137 40322.0 169.415955 2323.0 197.899277 2452.0 205.109436 18511.0 220.134354 563910.0 243.989685 13053.0 264.124176 1927967.0 397.567047 2716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106931 PEPMASS=266.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=HHMXQTYZWQORAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106931 SCANS=4497 53.039021 4332.0 54.145691 2954.0 58.610668 2917.0 63.02354 4837.0 67.67968 2613.0 73.960449 4089.0 74.792992 2934.0 77.038979 3842.0 83.777946 3650.0 85.675171 2606.0 86.09668 245435.0 92.02565 20806.0 95.025711 3265.0 120.021111 4941.0 125.059547 15119.0 135.044037 7868065.0 161.609299 3235.0 220.133026 45411.0 233.258942 3567.0 248.129013 17073.0 266.139069 100890.0 266.172852 79903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106932 PEPMASS=288.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=HHMXQTYZWQORAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106932 SCANS=4498 59.021511 3230.0 92.386574 3137.0 93.713226 2713.0 99.905663 2781.0 104.295776 2698.0 108.078041 14461.0 135.044174 11740.0 143.685516 2392.0 150.683212 2625.0 174.05394 2792.0 175.036667 50228.0 185.413193 2531.0 224.000229 4668.0 265.026398 20608.0 270.110474 4454.0 273.097595 2804.0 286.86261 3788.0 288.120148 4465466.0 289.386993 3448.0 306.130249 12667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106933 PEPMASS=529.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=HHMXQTYZWQORAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106933 SCANS=4499 66.756927 3614.0 69.585114 3229.0 82.414093 3105.0 92.397087 3602.0 93.034363 5661.0 97.717957 2735.0 118.677513 2920.0 136.241791 2457.0 148.040207 4040.0 157.999939 3579.0 162.056488 5809.0 166.020065 3214.0 209.086594 2872.0 209.104874 3418.0 220.134476 196543.0 264.124237 1404868.0 529.282959 3737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106934 PEPMASS=385.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxyphenyl 4-[(3-methoxyphenyl)carbonyl]piperazinyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)c1 INCHI=InChI=1S/C21H24N2O5/c1-26-16-7-4-6-15(14-16)20(24)22-10-12-23(13-11-22)21(25)17-8-5-9-18(27-2)19(17)28-3/h4-9,14H,10-13H2,1-3H3 INCHIAUX=GSOQOOJRRSBXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106934 SCANS=4500 53.039322 3132.0 72.981216 2818.0 75.36322 3100.0 77.039017 6199.0 79.054497 4474.0 82.405457 4170.0 85.341331 3085.0 92.025909 6727.0 92.387222 4559.0 95.049347 5030.0 105.032806 3331.0 107.01297 6802.0 107.04895 4191.0 109.02858 40802.0 109.064728 18106.0 121.028236 18288.0 122.03627 105343.0 125.059433 13596.0 125.922562 3247.0 132.009506 3468.0 135.044037 375332.0 137.023102 17558.0 150.031006 54765.0 164.507385 5798.0 165.054596 9507342.0 165.604843 5225.0 168.041473 45016.0 169.687302 3636.0 183.064682 20607.0 213.510315 3976.0 385.175354 1897250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106935 PEPMASS=407.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxyphenyl 4-[(3-methoxyphenyl)carbonyl]piperazinyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)c1 INCHI=InChI=1S/C21H24N2O5/c1-26-16-7-4-6-15(14-16)20(24)22-10-12-23(13-11-22)21(25)17-8-5-9-18(27-2)19(17)28-3/h4-9,14H,10-13H2,1-3H3 INCHIAUX=GSOQOOJRRSBXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106935 SCANS=4501 90.864929 3321.0 92.376427 5623.0 103.094994 3361.0 148.676849 4190.0 350.944153 4152.0 391.127289 7308.0 392.132599 40364.0 405.040253 8935.0 407.157166 13692026.0 409.2883 14280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106936 PEPMASS=546.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-[2-(3,4-diethoxyphenyl)ethyl]-1,3-dimethyl-1,3,5-trihydro-4-im idazolino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCn2c(C34CC5CC(CC(C5)C3)C4)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC INCHI=InChI=1S/C31H39N5O4/c1-5-39-23-8-7-19(14-24(23)40-6-2)9-10-35-25(31-15-20-11-21(16-31)13-22(12-20)17-31)18-36-26-27(32-29(35)36)33(3)30(38)34(4)28(26)37/h7-8,14,18,20-22H,5-6,9-13,15-17H2,1-4H3 INCHIAUX=YOZDAHIPRRIQRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106936 SCANS=4502 52.755138 3489.0 53.655621 4033.0 54.61565 3906.0 64.54985 4161.0 67.054459 17502.0 79.05455 40086.0 81.069893 8447.0 85.381882 3868.0 91.054283 138583.0 93.07 86899.0 104.280121 6798.0 107.085419 70382.0 109.06517 32476.0 110.378563 4278.0 119.04908 186965.0 119.085922 4033.0 121.06485 57983.0 135.116653 849710.0 136.051971 16027.0 137.059631 1568475.0 143.920898 4414.0 147.080368 4159.0 149.059433 4515.0 149.095963 15621.0 164.082947 55900.0 165.090881 2954487.0 191.105835 7068.0 192.112839 3992.0 193.12207 1811283.0 239.074448 3365.0 288.494263 4834.0 353.184143 37866.0 353.46402 4502.0 354.190308 47501.0 382.221558 6104.0 410.186859 5464.0 444.759064 4792.0 461.290039 16547.0 489.285828 90504.0 502.245361 5475.0 518.27771 21567.0 543.016602 5339.0 546.306702 12085270.0 549.630981 6856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106937 PEPMASS=568.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-[2-(3,4-diethoxyphenyl)ethyl]-1,3-dimethyl-1,3,5-trihydro-4-im idazolino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCn2c(C34CC5CC(CC(C5)C3)C4)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC INCHI=InChI=1S/C31H39N5O4/c1-5-39-23-8-7-19(14-24(23)40-6-2)9-10-35-25(31-15-20-11-21(16-31)13-22(12-20)17-31)18-36-26-27(32-29(35)36)33(3)30(38)34(4)28(26)37/h7-8,14,18,20-22H,5-6,9-13,15-17H2,1-4H3 INCHIAUX=YOZDAHIPRRIQRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106937 SCANS=4503 63.229149 2818.0 69.817062 2909.0 71.708969 3170.0 90.976761 3454.0 157.969574 3710.0 173.056702 3648.0 255.830826 4284.0 379.211639 3659.0 434.516754 3708.0 539.250793 13067.0 568.288757 4497364.0 571.814575 4264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106938 PEPMASS=441.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-1-methyl-4,6-dioxo-1,2,3,5,3a ,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)c1O INCHI=InChI=1S/C23H24N2O7/c1-4-32-15-11-7-8-12(19(15)26)18-16-17(23(2,24-18)22(29)30)21(28)25(20(16)27)13-9-5-6-10-14(13)31-3/h5-11,16-18,24,26H,4H2,1-3H3,(H,29,30) INCHIAUX=ZELOXWZXUZMIEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106938 SCANS=4504 50.49036 3945.0 53.03915 7138.0 55.05481 38095.0 66.771156 4794.0 69.865677 3865.0 70.065552 574510.0 79.14389 4035.0 80.049767 89385.0 81.033913 53809.0 82.0653 72954.0 88.03933 5955.0 90.160667 4658.0 92.418793 4401.0 94.065163 8399.0 96.044724 10359.0 98.060158 1085151.0 99.044296 8928.0 103.054291 105422.0 108.036186 7498.0 108.044403 191728.0 109.028816 6860.0 109.052521 10376.0 110.060089 21557.0 111.043808 10056.0 114.054527 32523.0 117.27359 4549.0 118.06543 6865.0 118.705307 4800.0 119.049606 5403.0 122.059891 37066.0 123.0439 57776.0 123.068024 19235.0 123.080139 5962.0 124.039627 41994.0 124.075737 476753.0 125.023163 4731.0 129.070419 4622.0 131.049194 531212.0 135.031357 4658.0 136.075699 6827.0 137.047394 55507.0 137.059692 16723.0 138.054947 111390.0 138.066086 5218.0 139.039368 25322.0 144.081329 4777.0 146.059555 48197.0 147.043976 64217.0 148.076202 5884.0 149.046295 7801.0 149.059784 161725.0 150.055023 158916.0 151.075424 191144.0 153.01828 29792.0 157.065002 19855.0 158.040268 4187.0 159.044037 247062.0 160.075806 24395.0 162.054993 105622.0 163.038132 5446.0 163.062592 23730.0 163.576477 4433.0 164.070816 87218.0 165.054688 7778.0 165.078583 17643.0 165.092148 14747.0 166.086258 734128.0 167.070114 55481.0 172.075317 38222.0 173.058975 6566.0 175.039139 101020.0 175.075699 117758.0 176.07077 19972.0 177.091034 953641.0 178.086365 23234.0 186.053513 4557.0 187.039688 6435.0 187.0755 6147.0 188.070999 51254.0 188.088257 4286.0 188.091522 4492.0 188.106827 45106.0 189.077011 45525.0 190.086243 867564.0 191.094025 116659.0 192.067841 45495.0 192.101746 378816.0 192.121979 6898.0 194.117477 28108.0 196.958664 4239.0 200.070755 18412.0 201.090927 228134.0 202.085815 8000.0 203.0345 37070.0 203.070236 443790.0 203.118362 84813.0 204.065506 99355.0 204.099747 34383.0 205.08606 153211.0 205.106598 6258.0 206.080536 42238.0 206.11644 47688.0 215.070526 74306.0 216.06575 34305.0 217.072906 36438.0 218.083908 40790.0 218.117523 1168657.0 219.066116 17744.0 220.097031 17051.0 220.132996 41953.0 228.102646 10579.0 229.085693 18938.0 230.079941 33197.0 231.065079 190295.0 232.096802 156217.0 232.120789 6682.0 236.091461 129322.0 237.099945 4968.0 238.107056 90020.0 244.068207 7321.0 244.096252 187397.0 246.09024 4986.0 246.112427 410987.0 247.107544 1045895.0 254.117645 5549.0 257.091522 141549.0 258.076111 84594.0 259.106964 17901.0 262.107086 23552.0 264.124542 5568.0 272.095917 11760.0 272.127625 88751.0 274.10788 24488.0 275.105469 6844.0 276.086884 69382.0 285.087708 6452.0 290.102325 68446.0 308.093384 8008.0 318.096527 54158.0 326.10141 7930.0 336.123901 24047.0 352.155548 32865.0 354.133179 458163.0 355.16507 25410.0 366.118256 7900.0 367.168182 51394.0 369.180603 986879.0 372.143707 34025.0 378.135376 31135.0 379.165863 5830.0 395.15976 2088864.0 396.906647 5404.0 397.175537 431418.0 412.129883 4494.0 413.169067 21303.0 423.154541 7566.0 429.989929 4662.0 441.165222 13531578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106939 PEPMASS=439.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-1-methyl-4,6-dioxo-1,2,3,5,3a ,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)c1O INCHI=InChI=1S/C23H24N2O7/c1-4-32-15-11-7-8-12(19(15)26)18-16-17(23(2,24-18)22(29)30)21(28)25(20(16)27)13-9-5-6-10-14(13)31-3/h5-11,16-18,24,26H,4H2,1-3H3,(H,29,30) INCHIAUX=ZELOXWZXUZMIEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106939 SCANS=4505 57.622471 3003.0 69.322533 3067.0 69.645889 3479.0 80.049957 5005.0 86.024696 150178.0 92.409157 4307.0 96.045593 14308.0 107.037827 95153.0 108.045563 13084.0 109.0298 8021.0 110.024811 3871.0 118.029846 17204.0 119.485222 3331.0 121.02977 3152.0 122.037727 19485.0 122.061333 229206.0 123.045441 52861.0 125.024529 19149.0 130.043152 3326.0 134.024872 20545.0 135.032974 84893.0 136.040802 65970.0 137.060989 8224.0 144.045135 12658.0 151.076523 29449.0 153.055786 3569.0 159.056808 6848.0 161.047852 6404.0 163.064209 336802.0 164.072021 664581.0 173.025406 7508.0 174.032379 56399.0 175.040192 14154.0 176.071671 31567.0 179.996628 3453.0 189.079483 19567.0 190.087891 37237.0 191.082932 877034.0 192.103333 870782.0 198.056717 8174.0 199.063599 6128.0 203.071701 198450.0 204.066879 124593.0 204.082962 3852.0 213.067383 15284.0 215.059372 17666.0 216.067307 5391.0 217.074188 23168.0 218.118713 42693.0 229.052399 5275.0 229.087952 14377.0 230.082581 891320.0 236.093094 1064825.0 244.093506 3643.0 244.178894 3744.0 245.09343 1029061.0 246.113373 47193.0 257.09317 3854.0 260.767273 3501.0 269.067505 3631.0 272.093018 4775.0 274.073669 15298.0 281.652863 3410.0 332.091095 5366.0 341.15097 578275.0 349.100037 11006.0 350.105621 5266.0 351.162872 3708.0 352.119598 64219.0 354.134094 25059.0 366.121735 15515.0 367.16748 6054.0 378.134766 47978.0 395.161591 916936.0 439.151581 1120516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106940 PEPMASS=463.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-1-methyl-4,6-dioxo-1,2,3,5,3a ,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)c1O INCHI=InChI=1S/C23H24N2O7/c1-4-32-15-11-7-8-12(19(15)26)18-16-17(23(2,24-18)22(29)30)21(28)25(20(16)27)13-9-5-6-10-14(13)31-3/h5-11,16-18,24,26H,4H2,1-3H3,(H,29,30) INCHIAUX=ZELOXWZXUZMIEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106940 SCANS=4506 57.484268 2378.0 63.142681 2703.0 68.446899 2754.0 70.659218 2918.0 100.713867 3458.0 117.400253 3026.0 118.704643 2963.0 171.923355 2770.0 173.057434 355311.0 186.578156 2930.0 189.102173 19185.0 211.08432 23028.0 213.051559 5738.0 216.099213 3291.0 226.048386 3986.0 229.095779 14937.0 254.07988 3147.0 260.089233 171220.0 269.089508 46534.0 281.090302 5263.0 296.127716 5804.0 318.109833 6583.0 336.120483 26670.0 375.106506 3527.0 376.114655 29043.0 391.163055 18347.0 417.142273 4608.0 419.156067 51196.0 441.16452 3974.0 445.135498 4710.0 463.147308 2051001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106941 PEPMASS=265.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Magnolol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=VVOAZFWZEDHOOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106941 SCANS=4507 59.820621 2007.0 96.959373 3488.0 104.327423 3371.0 135.530487 2227.0 142.541473 2111.0 210.369507 2202.0 224.08461 2156.0 245.097809 3497.0 247.113968 28123.0 265.123138 445555.0 265.146942 20285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106942 PEPMASS=267.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Magnolol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=VVOAZFWZEDHOOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106942 SCANS=4508 57.070499 3852.0 60.560131 2119.0 80.613548 2451.0 81.070137 3640.0 84.169228 2155.0 93.579269 2293.0 94.646698 2062.0 98.983612 11177.0 105.070236 2796.0 113.762711 2481.0 115.079979 2278.0 183.080246 4088.0 197.059555 76350.0 197.094742 19856.0 197.113358 2667.0 198.065826 2432.0 199.073853 3188.0 205.114487 2554.0 207.080124 11458.0 208.086823 4328.0 210.067169 12868.0 211.075089 81796.0 211.110657 4128.0 220.905365 3208.0 221.094986 5625.0 224.08223 9573.0 225.090652 106049.0 226.098404 194604.0 234.103195 9138.0 238.097824 32526.0 239.106216 130946.0 239.134125 5400.0 248.114456 4294.0 249.125275 14037.0 252.112137 2840.0 265.1203 8626.0 267.13739 699270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106943 PEPMASS=406.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(3-nitrophenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C19H16F3N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26) INCHIAUX=LVYDWCHLXYSJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106943 SCANS=4509 79.287109 2819.0 84.990494 16833.0 92.402817 3863.0 99.313698 2972.0 120.645691 3177.0 122.024689 19679.0 136.243759 3058.0 165.030579 926434.0 185.440155 2997.0 208.872528 6155.0 208.893311 6088.0 214.049164 16830.0 222.926743 3099.0 283.069061 6324.0 319.704193 2855.0 406.101929 3994941.0 413.718933 3125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106944 PEPMASS=408.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(3-nitrophenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C19H16F3N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26) INCHIAUX=LVYDWCHLXYSJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106944 SCANS=4510 59.374771 4208.0 75.882896 3315.0 92.392326 3543.0 98.072159 3363.0 109.944763 3567.0 111.332962 3126.0 129.069397 23568.0 136.039505 4914.0 144.080383 6368.0 150.018417 51233.0 156.068069 34152.0 156.08049 33501.0 157.088486 25666.0 157.979645 4215.0 159.068665 5165.0 161.063446 7543.0 170.083511 4264.0 171.091522 233310.0 172.099396 17760.0 174.091492 4917.0 176.087479 25575.0 179.05751 7824.0 187.086823 15351.0 188.094727 42913.0 193.06076 121859.0 202.065674 4499.0 209.653137 6774.0 209.672958 5042.0 214.047012 14540.0 216.063248 6359.0 227.054794 105280.0 241.070267 22079.0 242.078415 7864616.0 305.11322 4391.0 308.116089 5644.0 322.117981 421077.0 324.109772 54237.0 378.769165 3845.0 391.087524 29363.0 408.115997 2430416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106945 PEPMASS=452.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(3-nitrophenyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C19H16F3N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26) INCHIAUX=LVYDWCHLXYSJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106945 SCANS=4511 52.38834 2296.0 59.655529 2381.0 70.390923 2105.0 82.417892 2695.0 83.749878 2300.0 92.399101 4528.0 102.245537 2772.0 118.680107 3877.0 143.300522 2425.0 165.030563 35309.0 211.820892 2478.0 406.10141 183004.0 451.984863 13075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106946 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-methoxyflavanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(=O)c2ccccc2OC1c1ccc(O)cc1 INCHI=InChI=1S/C16H14O4/c1-19-16-14(18)12-4-2-3-5-13(12)20-15(16)10-6-8-11(17)9-7-10/h2-9,15-17H,1H3 INCHIAUX=ARFRWVLNDNZOTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106946 SCANS=4512 56.253078 20572.0 65.038963 321300.0 89.03894 42641.0 91.05426 142136.0 93.033783 307994.0 95.04924 1367691.0 98.036201 32016.0 103.054077 27067.0 107.049149 490953.0 110.036438 28574.0 111.044128 114727.0 111.309769 23355.0 117.03363 391477.0 119.049133 316820.0 121.028473 27892096.0 123.043503 184530.0 125.059914 175083.0 131.049103 54079.0 135.044281 46852.0 137.059845 236404.0 139.039261 430042.0 141.101257 24256.0 145.028473 4142526.0 147.044067 10722683.0 149.059845 458916.0 151.039032 134334.0 151.075439 692766.0 153.055405 173235.0 153.069901 22522.0 162.031021 52379.0 163.038727 349027.0 165.069855 652364.0 177.054642 11136914.0 183.080353 225702.0 193.064804 902994.0 194.072525 53891.0 197.058884 53792.0 197.096375 33930.0 207.756012 156678.0 210.020752 53671.0 210.067688 213061.0 211.074844 496481.0 211.969604 43548.0 213.055313 33558.0 221.059448 1384297.0 222.067017 146802.0 225.090897 1881512.0 226.063446 37833.0 227.066055 98693.0 228.067642 343562.0 229.086761 215688.0 235.075394 33207.0 238.061569 261094.0 239.023758 41236.0 239.070297 376550.0 240.077957 144460.0 241.049484 436106.0 243.100784 419096.0 253.085663 3575451.0 254.087967 29162.0 255.063812 185261.0 256.072784 6028410.0 271.095367 90010208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106947 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-methoxyflavanone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(=O)c2ccccc2OC1c1ccc(O)cc1 INCHI=InChI=1S/C16H14O4/c1-19-16-14(18)12-4-2-3-5-13(12)20-15(16)10-6-8-11(17)9-7-10/h2-9,15-17H,1H3 INCHIAUX=ARFRWVLNDNZOTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106947 SCANS=4513 57.540482 2196.0 70.574806 2463.0 84.9599 2319.0 92.370331 2465.0 98.984207 32357.0 99.278511 2423.0 119.612091 2134.0 136.677246 2259.0 151.038696 15201.0 165.068283 3127.0 193.066193 3338.0 221.05986 3166.0 225.091019 12770.0 229.993591 2779.0 236.275208 2378.0 253.085861 1803950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106948 PEPMASS=322.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-chlorophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2Cl)cc(OC)c1OC INCHI=InChI=1S/C16H16ClNO4/c1-20-13-8-10(9-14(21-2)15(13)22-3)16(19)18-12-7-5-4-6-11(12)17/h4-9H,1-3H3,(H,18,19) INCHIAUX=XXKFIILUUJFHPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106948 SCANS=4514 52.057659 2664.0 64.932587 3013.0 66.733978 2742.0 79.054482 3230.0 79.583923 2715.0 80.444489 2952.0 81.070107 13368.0 91.054283 4102.0 92.366348 5183.0 109.064842 47937.0 111.968903 2890.0 118.63504 3149.0 122.036682 3000.0 124.051826 3552.0 126.010429 135941.0 126.438522 2610.0 134.740555 2996.0 137.059708 64793.0 138.067459 91069.0 138.078873 4606.0 139.038803 23477.0 139.075531 23627.0 152.047028 14052.0 153.054291 13578.0 153.337448 2692.0 154.005524 151523.0 154.062347 1546350.0 156.041962 4668.0 161.576172 2768.0 169.085785 1380542.0 178.864227 3140.0 195.065048 654992.0 196.068237 5754.0 210.111786 5110.0 322.083527 2147323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106949 PEPMASS=352.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C19H17N3O2S/c1-2-12-22(14-8-4-3-5-9-14)17(23)13-25-19-20-16-11-7-6-10-15(16)18(24)21-19/h2-11H,1,12-13H2,(H,20,21,24) INCHIAUX=KOGVWBGSUZZTTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106949 SCANS=4515 51.640041 2845.0 55.054661 19629.0 66.982452 2720.0 74.843323 3280.0 92.371483 3457.0 93.05735 175706.0 102.748917 3350.0 104.919777 3034.0 106.06514 80976.0 117.057457 4941.0 118.065224 23499.0 132.044342 979404.0 134.096359 1679788.0 136.19487 3905.0 144.19545 4113.0 145.041016 3475.0 146.096222 50961.0 146.162048 3718.0 150.054901 159806.0 160.074509 4577.0 172.076035 4985.0 174.092682 4315.0 179.02684 3906.0 191.027145 720641.0 208.930954 3611.0 219.022049 5623238.0 352.110779 1009773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106950 PEPMASS=350.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C19H17N3O2S/c1-2-12-22(14-8-4-3-5-9-14)17(23)13-25-19-20-16-11-7-6-10-15(16)18(24)21-19/h2-11H,1,12-13H2,(H,20,21,24) INCHIAUX=KOGVWBGSUZZTTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106950 SCANS=4516 57.97522 17534.0 67.968277 2795.0 92.050438 4867.0 104.287857 3400.0 132.070435 6755.0 132.081818 168891.0 145.040649 144359.0 146.961899 4002.0 161.035324 13040.0 176.996277 5200.0 177.012589 99888.0 185.03508 5008.0 189.012665 473780.0 190.020447 72761.0 190.038635 17864.0 209.701981 5798.0 214.950333 3333.0 217.007553 3236506.0 233.071335 3426.0 234.080521 4191.0 267.05954 199316.0 276.11496 27074.0 278.094818 2830.0 285.040497 3187.0 350.09668 774208.0 360.248322 3950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106951 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C19H17N3O2S/c1-2-12-22(14-8-4-3-5-9-14)17(23)13-25-19-20-16-11-7-6-10-15(16)18(24)21-19/h2-11H,1,12-13H2,(H,20,21,24) INCHIAUX=KOGVWBGSUZZTTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106951 SCANS=4517 66.465736 2565.0 67.222557 2117.0 85.745712 2343.0 88.901237 2201.0 90.66333 2440.0 102.888474 2287.0 110.516403 2609.0 213.009079 20175.0 241.003784 115916.0 374.092743 2042736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106952 PEPMASS=415.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxyethy l)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H23ClN2O4/c1-14-18(13-21(26)24-10-11-28-2)19-12-17(29-3)8-9-20(19)25(14)22(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,26) INCHIAUX=IPWLVCQJIAIMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106952 SCANS=4518 50.015709 25420.0 55.77293 12045.0 59.049549 36659.0 66.120293 6370.0 73.904694 5883.0 75.022789 52097.0 76.07589 2550637.0 76.69445 5592.0 79.017822 32773.0 86.060127 198835.0 86.99968 237936.0 87.005478 10414.0 93.033371 7702.0 100.075523 8442.0 102.090973 8521.0 110.998802 71778.0 114.994209 28563.0 118.086037 352908.0 119.085403 5611.0 127.496101 6174.0 129.009888 64593.0 138.994263 27276212.0 139.419235 6348.0 146.075729 5626.0 157.005432 21906.0 160.075211 79909.0 174.090973 2483616.0 182.035919 94273.0 196.05275 9120.0 201.079361 5655.0 201.102097 9157.0 202.085983 118556.0 214.0625 185213.0 227.116364 8777.0 229.096481 28748.0 232.132507 13289.0 235.099152 88491.0 243.111572 38063.0 244.119156 41254.0 245.128128 72436.0 257.127686 27454.0 258.134888 9879.0 259.143555 98636.0 261.121948 56085.0 263.094025 29502.0 270.067108 1146532.0 275.138092 8027.0 276.102783 10584.0 276.147644 6285.0 277.108154 22919.0 280.59552 6456.0 281.059967 12079.0 282.033112 18120.0 282.066223 9870.0 284.082703 35953.0 296.046967 29772.0 297.054993 59516.0 298.062317 203547.0 312.077454 7492760.0 313.08078 9953.0 314.095062 44420.0 316.150909 6459.0 324.065765 23045.0 337.072205 28274.0 338.080322 48523.0 340.072235 386556.0 341.103363 8958.0 350.077209 9642.0 365.105774 66815.0 367.081085 7817.0 368.092896 6260.0 369.134003 13314.0 372.012756 5706.0 373.129852 415953.0 382.108398 43660.0 383.11441 3227043.0 397.129974 1006233.0 400.115387 11511.0 415.140533 17107810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106953 PEPMASS=437.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxyethy l)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H23ClN2O4/c1-14-18(13-21(26)24-10-11-28-2)19-12-17(29-3)8-9-20(19)25(14)22(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,26) INCHIAUX=IPWLVCQJIAIMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106953 SCANS=4519 51.613209 3645.0 72.435699 4152.0 73.960854 5320.0 140.991211 8009.0 208.749146 18505.0 293.132721 4612.0 392.087921 7642.0 422.098297 24050.0 434.776367 6902.0 437.122559 29471170.0 439.486694 7717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106954 PEPMASS=459.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxyethy l)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H23ClN2O4/c1-14-18(13-21(26)24-10-11-28-2)19-12-17(29-3)8-9-20(19)25(14)22(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,26) INCHIAUX=IPWLVCQJIAIMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106954 SCANS=4520 68.995377 3066.0 82.40905 2614.0 84.030151 2238.0 87.422783 2389.0 92.391006 3377.0 92.482628 2730.0 112.98555 14695.0 136.225937 2776.0 147.516953 2491.0 154.990479 45346.0 157.99173 3024.0 161.944611 2534.0 169.065872 2455.0 198.082153 2840.0 231.71286 2282.0 242.318375 2395.0 248.978592 3085.0 260.116455 3803.0 275.140228 38557.0 304.984039 5967.0 312.360077 2934.0 332.977448 4623.0 352.985931 3030.0 354.979462 130847.0 372.988464 3959.0 374.985718 71752.0 394.989105 3982.0 418.975464 14904.0 438.980621 14831.0 441.136017 3707.0 458.989288 55929.0 459.146729 59312.0 475.499481 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106955 PEPMASS=449.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxyethy l)acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H23ClN2O4/c1-14-18(13-21(26)24-10-11-28-2)19-12-17(29-3)8-9-20(19)25(14)22(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,26) INCHIAUX=IPWLVCQJIAIMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106955 SCANS=4521 53.509232 2254.0 63.98254 2187.0 73.425682 2470.0 73.958298 2326.0 77.595161 2248.0 81.942848 2243.0 82.404503 2933.0 91.630867 2207.0 92.384407 3578.0 94.822563 2269.0 97.384361 2304.0 116.071312 2120.0 156.987289 12372.0 207.709747 16636.0 262.044891 4101.0 316.984802 4362.0 332.05191 4066.0 344.97934 3364.0 364.986572 3524.0 382.973755 3054.0 428.976898 4575.0 431.119202 3558.0 448.981354 23905.0 449.122742 16372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106956 PEPMASS=326.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-6-8-16(9-7-15)20-19(22)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-12H,1-3H3,(H,20,22)/b11-5+ INCHIAUX=JJEDRQBBRDBTRN-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106956 SCANS=4522 53.560181 3528.0 94.065079 36452.0 103.053841 4899.0 105.069702 14666.0 117.561508 3346.0 132.057022 5013.0 133.06459 14007.0 135.080429 5654.0 136.075653 144766.0 145.041061 3175.0 146.060135 14704.0 148.051743 46648.0 150.067352 27400.0 160.051483 40412.0 161.059601 13788.0 162.054962 14075.0 163.075134 321009.0 165.091064 27217.0 176.0466 67359.0 188.071671 5910.0 191.069992 6077139.0 220.653198 3055.0 250.721436 2959.0 284.127441 48306.0 286.08963 20337.0 303.230194 4416.0 308.127991 6376.0 326.13797 4012325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106957 PEPMASS=324.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-6-8-16(9-7-15)20-19(22)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-12H,1-3H3,(H,20,22)/b11-5+ INCHIAUX=JJEDRQBBRDBTRN-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106957 SCANS=4523 54.428699 2746.0 57.540989 2548.0 57.704769 2525.0 63.717979 3067.0 89.027077 2706.0 92.392822 2833.0 94.474136 3234.0 96.946541 3005.0 104.309021 2629.0 105.034241 2947.0 119.946609 4166.0 123.008499 5327.0 133.029556 95298.0 134.061127 180088.0 147.044434 5354.0 159.032135 16645.0 160.040405 6022.0 173.048553 3817.0 174.032013 16885.0 175.040649 6537.0 250.062302 3737.0 250.08725 20051.0 251.071625 48759.0 265.087677 24129.0 266.082947 22018.0 267.005676 3289.0 268.097961 4874.0 278.082886 11311.0 280.097778 45206.0 290.082092 19997.0 293.069397 280564.0 294.07724 205760.0 294.115051 6355.0 306.077271 22576.0 308.092926 1056096.0 309.100677 138225.0 324.124268 4265354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106958 PEPMASS=370.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-6-8-16(9-7-15)20-19(22)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-12H,1-3H3,(H,20,22)/b11-5+ INCHIAUX=JJEDRQBBRDBTRN-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106958 SCANS=4524 54.14798 2257.0 59.25425 2330.0 62.42157 2562.0 71.567558 2298.0 116.92852 23473.0 130.073318 2668.0 133.029633 3911.0 134.061111 25932.0 178.460556 2855.0 185.391937 3150.0 209.157532 10700.0 280.098694 4420.0 293.07077 19385.0 294.077881 22272.0 308.092926 179170.0 309.09964 27249.0 324.124146 972197.0 349.254242 3216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106959 PEPMASS=651.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-6-8-16(9-7-15)20-19(22)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-12H,1-3H3,(H,20,22)/b11-5+ INCHIAUX=JJEDRQBBRDBTRN-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106959 SCANS=4525 53.120312 2737.0 63.454369 2653.0 80.574608 2870.0 82.914726 3064.0 84.062286 2929.0 104.299492 3499.0 112.521957 3010.0 117.249649 3183.0 136.075531 13511.0 163.075089 22715.0 176.047775 3741.0 191.070053 639405.0 218.794998 3221.0 284.12619 5209.0 291.304535 3273.0 326.138 1059851.0 395.16037 3170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106960 PEPMASS=341.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Norethisterone acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=IMONTRJLAWHYGT-ZCPXKWAGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106960 SCANS=4526 55.05484 4079.0 60.555531 2615.0 67.054832 31952.0 69.070107 5342.0 74.971207 3421.0 79.05455 54525.0 80.948387 4162.0 81.070221 77642.0 83.044029 5109.0 83.049454 141186.0 91.048264 3222.0 91.054489 77452.0 92.391617 3389.0 93.070084 93398.0 95.049088 5110.0 95.085648 54169.0 97.064629 14481.0 98.322693 2996.0 101.483551 3298.0 105.062958 5565.0 105.070007 106775.0 107.04911 65593.0 107.085571 60201.0 109.064903 352263.0 109.10112 15557.0 111.08017 5480.0 115.054413 6006.0 117.069847 77721.0 119.085617 189568.0 121.064728 6940.0 121.101181 34702.0 123.08046 24718.0 128.061905 6971.0 129.069809 51808.0 131.085587 123346.0 133.064484 19573.0 133.101257 77244.0 135.080658 37834.0 135.116592 17727.0 137.09584 12702.0 141.069748 22668.0 142.077698 3691.0 143.073257 5605.0 143.085587 124971.0 145.06485 4273.0 145.101212 187665.0 147.080399 21084.0 147.117004 39921.0 149.096298 54859.0 151.111542 3740.0 153.089981 4377.0 154.07785 3241.0 155.085327 41934.0 156.093445 15772.0 157.064209 13873.0 157.101227 90408.0 159.080521 53644.0 159.116852 78023.0 161.096252 38998.0 161.132538 3932.0 163.111801 48739.0 165.069 3737.0 167.085098 20977.0 168.093277 4353.0 169.101303 116901.0 171.079315 3467.0 171.116821 142287.0 173.09613 28347.0 173.132385 60667.0 175.111893 33055.0 177.127411 4293.0 179.08548 18391.0 181.101196 48144.0 183.116882 56532.0 185.095734 16920.0 185.132462 59802.0 187.111511 50502.0 189.126953 25471.0 191.142853 4991.0 193.101059 20078.0 195.116928 49065.0 197.096817 5175.0 197.132751 53429.0 199.111954 15508.0 199.147705 22628.0 201.126984 17065.0 206.109253 7490.0 207.117218 53763.0 208.124634 4708.0 209.132721 29299.0 211.111328 15002.0 211.147888 46256.0 213.126755 11740.0 213.164612 5271.0 215.143188 11439.0 219.116806 4046.0 220.124878 5097.0 221.132507 66879.0 222.14064 4035.0 223.148178 79451.0 225.126999 20304.0 225.164246 7119.0 227.142853 7307.0 231.17424 17249.0 234.139709 5513.0 235.148209 40509.0 237.162537 27239.0 239.142715 15666.0 239.179108 81436.0 241.157104 11995.0 248.154739 5647.0 253.15892 24741.0 253.195343 17433.0 255.17543 6487.0 257.163879 5138.0 257.189819 143547.0 263.179504 96839.0 265.158844 3597.0 281.18988 620539.0 299.200531 155757.0 323.198547 3951.0 341.211029 3569175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106961 PEPMASS=286.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Dehydroabietylamine ; Leelamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C INCHI=InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18?,19?,20-/m1/s1 INCHIAUX=JVVXZOOGOGPDRZ-SOAGJPPSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106961 SCANS=4527 55.054661 158725.0 57.070358 137072.0 66.422394 14819.0 69.070259 290588.0 70.006493 19307.0 81.069839 20110.0 82.278618 18332.0 82.394249 22642.0 83.085678 1401586.0 85.101059 37544.0 90.157143 15600.0 95.085373 80255.0 97.101112 493465.0 109.100983 87531.0 111.116608 217694.0 115.054192 30279.0 117.06971 480242.0 123.116783 224629.0 123.277328 16583.0 127.604378 18120.0 129.069504 170811.0 131.085403 2604497.0 133.101044 100461.0 141.068756 18366.0 143.085342 419401.0 145.101013 382182.0 147.116287 65390.0 157.101196 152380.0 159.116714 2938017.0 161.131958 76832.0 169.100891 70438.0 171.116577 528108.0 173.132309 34171656.0 185.132217 3547693.0 187.147873 1738432.0 199.147995 610687.0 201.163589 74051.0 211.147171 68166.0 213.163391 824293.0 227.179031 297089.0 269.225647 1523821.0 286.25235 28401510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106962 PEPMASS=314.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)/b11-5+ INCHIAUX=XEUJCUUVWDOVQY-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106962 SCANS=4528 60.544701 4133.0 72.132477 3591.0 84.541183 3476.0 91.054138 7019.0 92.049789 3477.0 103.054077 5326.0 105.034889 3813.0 105.069771 20414.0 122.059982 54140.0 123.068039 3904.0 124.075752 155756.0 132.05722 7466.0 133.064789 30568.0 135.080246 7598.0 147.04454 4243.0 148.05188 56588.0 150.054245 3658.0 150.067627 103394.0 159.044006 3807.0 160.052032 57573.0 161.059464 22230.0 161.083115 18710.0 162.087158 13917.0 163.075287 454082.0 165.091049 106355.0 176.046799 97001.0 176.071152 52455.0 190.389374 5819.0 191.07019 9409858.0 191.754547 4957.0 192.072769 5523.0 192.10202 41235.0 193.105209 49820.0 272.126129 13508.0 296.126984 15900.0 297.165161 4847.0 299.115204 19333.0 312.705353 4581.0 314.138245 8596063.0 315.583191 4632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106963 PEPMASS=336.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)/b11-5+ INCHIAUX=XEUJCUUVWDOVQY-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106963 SCANS=4529 73.966042 3563.0 78.17926 2472.0 82.412491 2996.0 92.393173 2648.0 93.501793 2625.0 104.302673 3346.0 126.050247 2640.0 130.93161 2483.0 145.909424 2635.0 321.097778 5572.0 336.12027 3521053.0 354.13031 19150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106964 PEPMASS=358.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)/b11-5+ INCHIAUX=XEUJCUUVWDOVQY-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106964 SCANS=4530 50.639061 2281.0 54.650581 2006.0 72.999298 2245.0 100.373016 2297.0 136.230057 2486.0 136.306427 2326.0 206.300034 2757.0 208.061844 12174.0 210.075577 4375.0 212.31398 3217.0 282.077881 3318.0 296.093628 9756.0 297.100677 103266.0 312.124359 323041.0 314.139404 21344.0 358.129822 124755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106965 PEPMASS=312.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)/b11-5+ INCHIAUX=XEUJCUUVWDOVQY-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106965 SCANS=4531 76.16584 2656.0 88.57885 2219.0 102.816849 2399.0 104.308929 2647.0 107.037697 9993.0 113.308006 3380.0 123.948067 2635.0 134.024597 60877.0 174.955902 2605.0 175.959106 5469.0 220.684921 2379.0 222.416809 2803.0 239.072296 34384.0 254.084869 3400.0 256.09903 3025.0 267.053375 35733.0 281.069855 25466.0 282.077576 137243.0 296.092987 74303.0 297.100616 947482.0 312.124329 1453390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106966 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hydrocotarnine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(cc3c1OCO3)CCN(C)C2 INCHI=InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3 INCHIAUX=XXANNZJIZQTCBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106966 SCANS=4532 65.749687 2292.0 65.921028 2512.0 66.986832 3184.0 66.997902 2553.0 71.4953 2906.0 82.398804 4698.0 82.507561 2449.0 90.459557 2692.0 93.069527 4788.0 97.453079 2862.0 121.064453 10418.0 133.065643 8972.0 135.080261 6837.0 145.894485 2729.0 147.183411 3204.0 149.058731 3009.0 151.07428 3560.0 160.075699 24131.0 161.059128 12988.0 163.074615 9981.0 164.106873 50384.0 165.054504 53978.0 169.438599 3108.0 175.074387 6430.0 177.078766 6206.0 179.070023 950550.0 191.07048 68360.0 191.091949 9432.0 192.101639 66592.0 193.085632 543776.0 195.101593 4055.0 205.08522 45668.0 207.08876 19000.0 222.112106 4929316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106967 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Salsolidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(C)NCC2 INCHI=InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3 INCHIAUX=HMYJLVDKPJHJCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106967 SCANS=4533 55.054699 3374.0 64.112343 3025.0 77.039917 2974.0 79.021431 4720.0 88.95282 20308.0 91.054428 17143.0 105.069878 7821.0 117.070229 4983.0 119.048981 5248.0 121.064781 84542.0 129.070053 6035.0 131.085419 39881.0 133.065338 7412.0 134.035965 20796.0 135.080536 7944.0 137.059708 41017.0 141.586823 4068.0 144.057373 32292.0 145.064789 17375.0 146.071838 4410.0 147.067505 24793.0 147.080658 23637.0 148.076645 26276.0 148.086823 3958.0 149.05957 83130.0 150.067535 55437.0 151.075394 20195.0 159.080399 99233.0 160.088135 1085742.0 161.059113 17078.0 161.082199 5662.0 161.095673 82729.0 163.075775 13732.0 164.083862 7291.0 165.090927 1459293.0 174.984512 43647.0 176.083038 715419.0 176.10643 50757.0 177.114075 7654.0 179.10675 188183.0 184.968887 400570.0 189.090942 21975.0 190.424286 7014.0 191.106461 6449171.0 191.79277 6170.0 193.109467 16506.0 202.981277 6867.0 207.358673 5177.0 207.985046 34050.0 208.13298 6001797.0 208.912827 6815.0 213.122345 3866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106968 PEPMASS=423.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-phenyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) 2-1,2,3,4-t etrahydroisoquinolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H17F3N4O/c24-23(25,26)20-12-18(16-7-2-1-3-8-16)27-21-13-19(28-30(20)21)22(31)29-11-10-15-6-4-5-9-17(15)14-29/h1-9,12-13H,10-11,14H2 INCHIAUX=HAABNOIHSDVBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106968 SCANS=4534 78.252411 21682.0 82.395943 18157.0 89.692322 26402.0 91.054482 133402.0 105.070183 189469.0 111.654793 15768.0 115.054131 703133.0 116.049393 28746.0 117.069733 4874057.0 124.540314 17850.0 130.065109 37081.0 132.080612 1395365.0 133.065033 21970.0 135.080292 73943.0 136.199356 19399.0 140.049133 40015.0 142.064987 2600405.0 154.028534 28453.0 160.075485 18751442.0 163.121964 19228.0 180.335953 18448.0 183.09111 92476.0 188.374298 19662.0 193.063431 25141.0 197.044495 35066.0 199.273468 19953.0 235.047104 45031.0 239.077133 24143.0 242.05191 273331.0 253.058365 26217.0 260.062714 129879.0 262.058838 88108.0 264.074127 326302.0 276.074066 22092.0 290.052002 1939457.0 308.063354 36930400.0 310.068878 45393.0 319.081665 34055.0 380.134247 124460.0 394.114288 42710.0 395.147156 39790.0 405.131287 163714.0 420.886719 38228.0 422.13501 90271.0 423.141754 97980984.0 425.418121 45270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106969 PEPMASS=445.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-phenyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) 2-1,2,3,4-t etrahydroisoquinolyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H17F3N4O/c24-23(25,26)20-12-18(16-7-2-1-3-8-16)27-21-13-19(28-30(20)21)22(31)29-11-10-15-6-4-5-9-17(15)14-29/h1-9,12-13H,10-11,14H2 INCHIAUX=HAABNOIHSDVBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106969 SCANS=4535 51.18549 18454.0 53.028381 19316.0 65.915123 24103.0 73.371643 19832.0 73.951134 23521.0 81.277267 20556.0 82.394943 21820.0 87.563843 23103.0 101.083649 20924.0 186.351791 23967.0 298.426147 24483.0 444.115082 94268.0 445.123962 110727640.0 463.131409 90194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106970 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Convolamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)OC2CC3CCC(C2)N3C)cc1OC INCHI=InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3 INCHIAUX=AEFPCFUCFQBXDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106970 SCANS=4536 53.039181 5527.0 56.050362 4146.0 65.039421 3025.0 67.054703 65118.0 68.050041 6085.0 70.065392 5179.0 71.438927 4055.0 81.033333 4394.0 81.070549 5219.0 82.065407 8352.0 91.054443 114804.0 92.36927 3995.0 93.070068 1283886.0 95.049187 4557.0 95.073029 8096.0 95.085541 73158.0 96.080704 28514.0 107.086647 4289.0 117.552429 3525.0 122.096489 4758.0 124.112167 4514462.0 165.054504 82934.0 193.650787 4017.0 217.642303 3466.0 290.137543 6015.0 291.144531 32304.0 304.7854 13544.0 306.169678 11553763.0 307.563049 10045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106971 PEPMASS=437.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-methoxyphenyl){2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinol yl)}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-17-7-13-22(14-8-17)31(28,29)26-16-19-6-4-3-5-18(19)15-23(26)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,23H,15-16H2,1-2H3,(H,25,27) INCHIAUX=RGYQVFLEJPGKKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106971 SCANS=4537 65.039093 58403.0 67.054649 41788.0 91.054169 57845.0 93.070099 5587.0 95.049637 14247.0 104.325447 3141.0 109.064842 77500.0 112.663742 3414.0 112.734398 3023.0 119.060371 74168.0 124.076073 14717.0 130.065201 839737.0 131.073273 22823.0 132.080795 397352.0 139.021179 17756.0 155.016098 925382.0 157.031647 44885.0 193.987427 4001.0 210.887436 5168.0 223.198822 3383.0 281.12323 4248.0 282.133362 5409.0 286.089417 4474869.0 303.121399 3734.0 437.143707 1189440.0 437.286346 23377.0 506.127106 2972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106972 PEPMASS=459.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-methoxyphenyl){2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinol yl)}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-17-7-13-22(14-8-17)31(28,29)26-16-19-6-4-3-5-18(19)15-23(26)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,23H,15-16H2,1-2H3,(H,25,27) INCHIAUX=RGYQVFLEJPGKKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106972 SCANS=4538 52.789749 3184.0 62.05909 2669.0 73.976784 4827.0 93.738998 2558.0 94.052643 2590.0 118.691681 3196.0 129.415283 3582.0 141.738297 3335.0 281.991913 3521.0 303.106628 3779.0 444.108307 4958.0 459.134613 4137499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106973 PEPMASS=435.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-methoxyphenyl){2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinol yl)}carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-17-7-13-22(14-8-17)31(28,29)26-16-19-6-4-3-5-18(19)15-23(26)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,23H,15-16H2,1-2H3,(H,25,27) INCHIAUX=RGYQVFLEJPGKKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106973 SCANS=4539 60.572701 3074.0 63.350422 2355.0 63.961861 50519.0 66.780533 3850.0 70.572731 2362.0 73.993843 2639.0 75.360939 2326.0 85.300377 2457.0 92.431419 3234.0 99.178467 2575.0 103.590248 2398.0 107.050003 5900.0 118.718147 3188.0 155.016907 1502508.0 174.95575 4840.0 243.35936 2652.0 254.986343 4335.0 278.983734 3647.0 295.90033 3256.0 304.912048 9448.0 304.981659 5324.0 328.982727 12734.0 374.984863 2911.0 394.975006 17462.0 406.973297 3985.0 414.981842 20845.0 416.978668 5257.0 434.982239 66278.0 435.135986 20200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106974 PEPMASS=471.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-methoxyphenyl){2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinol yl)}carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-17-7-13-22(14-8-17)31(28,29)26-16-19-6-4-3-5-18(19)15-23(26)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,23H,15-16H2,1-2H3,(H,25,27) INCHIAUX=RGYQVFLEJPGKKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106974 SCANS=4540 86.260727 2570.0 104.354988 2483.0 105.33445 2529.0 130.488739 2424.0 130.864197 2558.0 155.017059 17238.0 208.448257 2675.0 266.986176 3341.0 294.981201 4063.0 316.981232 5854.0 344.074097 2485.0 344.977539 4346.0 366.979004 32251.0 386.984222 20747.0 410.972626 3766.0 430.977112 10050.0 450.983612 12393.0 470.983032 38144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106975 PEPMASS=345.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C19H18F2N2O2/c1-12-14(15-4-2-3-5-17(15)23-12)8-9-22-19(24)11-25-18-7-6-13(20)10-16(18)21/h2-7,10,23H,8-9,11H2,1H3,(H,22,24) INCHIAUX=XFDRWJXKVPEHHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106975 SCANS=4541 60.101799 2695.0 67.332176 2860.0 82.398193 2720.0 85.052528 26203.0 86.910988 3110.0 117.057373 3582.0 117.069473 4871.0 130.065201 13003.0 132.080322 4762.0 141.069855 3540.0 143.07283 87931.0 144.080536 6779.0 156.081207 11467.0 157.087357 20054.0 158.096298 7033961.0 173.106689 3590.0 214.066727 63136.0 215.117691 15892.0 300.158447 15779.0 316.114563 3730.0 328.113434 21151.0 345.140076 1516816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106976 PEPMASS=367.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C19H18F2N2O2/c1-12-14(15-4-2-3-5-17(15)23-12)8-9-22-19(24)11-25-18-7-6-13(20)10-16(18)21/h2-7,10,23H,8-9,11H2,1H3,(H,22,24) INCHIAUX=XFDRWJXKVPEHHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106976 SCANS=4542 69.790169 2781.0 82.026299 3157.0 82.395264 3046.0 104.278221 3037.0 149.613754 3078.0 197.106567 3622.0 209.375839 5162.0 232.669769 3157.0 238.106857 14396.0 258.276123 2763.0 365.311584 3078.0 367.12207 4967507.0 368.949188 3742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106977 PEPMASS=343.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C19H18F2N2O2/c1-12-14(15-4-2-3-5-17(15)23-12)8-9-22-19(24)11-25-18-7-6-13(20)10-16(18)21/h2-7,10,23H,8-9,11H2,1H3,(H,22,24) INCHIAUX=XFDRWJXKVPEHHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106977 SCANS=4543 60.23597 3187.0 65.997726 2942.0 68.995171 4083.0 104.303711 2668.0 110.040817 40756.0 116.693611 2882.0 118.519539 2404.0 118.992271 6640.0 126.011917 24755.0 126.035927 4509.0 128.03125 15219.0 129.015457 237403.0 136.020233 30864.0 138.035767 182769.0 142.991974 18254.0 143.030579 11624.0 166.030579 1699994.0 169.01088 4360.0 173.107529 3080.0 180.988953 6369.0 184.076218 19207.0 186.036636 91801.0 192.988647 28185.0 206.896469 26455.0 236.980637 2713.0 265.113983 41005.0 274.884094 32057.0 282.978577 3312.0 292.981354 4762.0 295.125305 37655.0 299.163818 2739.0 310.451996 3350.0 322.980286 3208.0 323.119812 67274.0 342.979431 618147.0 343.125977 627536.0 642.650146 2965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106978 PEPMASS=389.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C19H18F2N2O2/c1-12-14(15-4-2-3-5-17(15)23-12)8-9-22-19(24)11-25-18-7-6-13(20)10-16(18)21/h2-7,10,23H,8-9,11H2,1H3,(H,22,24) INCHIAUX=XFDRWJXKVPEHHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106978 SCANS=4544 51.96542 2126.0 69.419548 2452.0 73.965973 2816.0 110.041237 4657.0 126.012192 3643.0 129.015549 34179.0 136.02002 2438.0 138.035843 27677.0 157.997894 2565.0 166.030777 258308.0 173.986282 2355.0 186.036728 9841.0 204.605301 2245.0 265.114716 4568.0 304.982391 35665.0 323.120239 11388.0 324.988434 9987.0 343.125916 282517.0 348.979279 3034.0 368.982086 9746.0 388.986389 19231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106979 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHEMBL4669133 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(CO)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13?,15-/m1/s1 INCHIAUX=UFKTZIXVYHGAES-CCWWQKHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106979 SCANS=4545 70.065407 5242.0 84.080788 13020.0 91.287712 3025.0 92.38073 3181.0 100.075661 28365.0 104.289284 4100.0 114.091133 17544.0 123.116562 4251.0 130.06485 30680.0 147.05748 3072.0 154.064743 33751.0 156.08075 24576.0 167.072357 29898.0 168.080536 32564.0 170.096085 66767.0 179.085373 5640.0 180.080338 33574.0 181.100677 7381.0 182.096207 111764.0 184.075516 15660.0 192.079971 3605.0 193.088516 36302.0 193.138229 3361.0 196.111633 46065.0 198.128525 4233.0 206.095367 3158.0 208.111786 303105.0 226.121994 23322.0 257.164246 8102028.0 258.232666 5282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106980 PEPMASS=383.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-diethyl[4-(2-indolinyl-2-oxoethoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCC(=O)N2CCc3ccccc32)c(OC)c1 INCHI=InChI=1S/C22H26N2O4/c1-4-23(5-2)22(26)17-10-11-19(20(14-17)27-3)28-15-21(25)24-13-12-16-8-6-7-9-18(16)24/h6-11,14H,4-5,12-13,15H2,1-3H3 INCHIAUX=QYAXVEMBOTZBCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106980 SCANS=4546 53.557381 2525.0 72.040527 5299.0 72.044701 106371.0 72.081032 15167.0 74.096764 12499.0 77.74012 2948.0 100.075661 255480.0 103.74427 2706.0 104.288551 3516.0 118.064957 133281.0 119.072884 217226.0 120.08075 37410.0 123.043854 3488.0 132.080658 441477.0 135.043884 22439.0 136.217896 3452.0 137.059402 17073.0 146.059891 62503.0 148.039093 4302.0 151.038589 24202.0 157.97644 3291.0 159.894882 3424.0 160.075531 186701.0 161.02327 13275.0 161.083344 508721.0 163.038879 32179.0 165.054672 54644.0 176.070221 6848.0 191.033676 108815.0 204.10173 28753.0 206.118546 6321.0 208.096573 6081.0 216.233627 2859.0 220.096497 4009.0 222.112076 28701.0 224.127731 20908.0 234.11203 19888.0 236.127762 69189.0 250.085419 27446.0 254.138367 13585.0 264.122589 115649.0 278.080231 47288.0 310.106506 216476.0 347.496277 2761.0 351.168701 6306.0 383.195862 3088663.0 401.209564 4420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106981 PEPMASS=405.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-diethyl[4-(2-indolinyl-2-oxoethoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCC(=O)N2CCc3ccccc32)c(OC)c1 INCHI=InChI=1S/C22H26N2O4/c1-4-23(5-2)22(26)17-10-11-19(20(14-17)27-3)28-15-21(25)24-13-12-16-8-6-7-9-18(16)24/h6-11,14H,4-5,12-13,15H2,1-3H3 INCHIAUX=QYAXVEMBOTZBCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106981 SCANS=4547 66.865227 3496.0 73.955338 3017.0 76.950539 3048.0 91.161186 3089.0 121.738388 3060.0 126.517853 2924.0 128.10675 3051.0 136.623199 2948.0 137.450073 3582.0 140.046814 15063.0 141.054596 42275.0 173.020889 63454.0 179.674881 3011.0 230.076569 4130.0 240.136185 3716.0 244.094528 16303.0 245.102493 14189.0 261.096771 19434.0 272.088654 3959.0 277.093109 12645.0 286.105103 15217.0 306.60144 3742.0 332.087921 5098.0 356.332245 3147.0 375.170227 6673.0 390.15448 6504.0 405.177765 6651798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106982 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106982 SCANS=4548 56.11594 2544.0 60.045109 3069.0 66.245949 2697.0 66.742249 2954.0 74.513939 3125.0 83.302696 2565.0 86.060417 35906.0 92.378983 2980.0 115.054482 14405.0 117.058128 2758.0 121.796204 2399.0 132.080841 54300.0 133.064743 9311.0 134.059845 5064.0 142.064316 3269.0 148.075668 4235.0 154.941177 5206.0 159.068298 3420.0 159.551926 4427.0 160.075836 4983333.0 160.602951 2964.0 172.952576 4200.0 174.09137 3670.0 177.102524 44394.0 184.075256 27257.0 190.087524 6362.0 196.012314 2873.0 201.102203 49044.0 202.086334 319004.0 219.112854 232370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106983 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106983 SCANS=4549 58.970509 73585.0 60.513512 81825.0 66.720779 88305.0 79.795609 76176.0 80.600197 90258.0 86.060463 502378.0 104.255013 86645.0 115.05471 131610.0 118.612747 109175.0 131.395798 73028.0 132.080856 753193.0 144.711655 76569.0 160.075745 65499768.0 177.10173 620371.0 184.076401 323887.0 190.086197 101800.0 201.083969 92654.0 201.101364 710334.0 202.086182 4201871.0 219.112549 2979464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106984 PEPMASS=241.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106984 SCANS=4550 66.740517 2754.0 73.94873 2327.0 80.920883 2241.0 84.959732 4528.0 86.272728 2803.0 104.282639 3114.0 135.074478 2588.0 135.491501 3151.0 136.207443 3257.0 141.904327 2321.0 144.176407 2833.0 159.065399 4247.0 176.958435 3811.0 181.047363 21403.0 194.669998 2877.0 241.094727 3458563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106985 PEPMASS=241.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106985 SCANS=4551 61.14719 36446.0 63.493591 35719.0 72.946892 40259.0 82.376183 38669.0 83.724503 36681.0 94.634178 42322.0 96.200523 34619.0 105.428268 36908.0 132.366943 38866.0 133.604004 37795.0 148.594086 37203.0 152.423691 40251.0 157.944748 37037.0 241.094574 16761949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106986 PEPMASS=217.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106986 SCANS=4552 58.029449 163979.0 58.032169 5936.0 60.543591 2789.0 64.190842 2162.0 82.407433 2511.0 95.178726 2108.0 116.928574 9997.0 118.667839 3278.0 130.066437 9377.0 131.037735 28729.0 132.045898 4126.0 144.045242 10126.0 145.048737 10445.0 146.060699 13288.0 157.053238 2183.0 158.061188 368181.0 159.859589 3446.0 175.087814 10805.0 199.851242 22181.0 216.853867 35535.0 217.098328 931231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106987 PEPMASS=437.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106987 SCANS=4553 56.643559 3425.0 86.060463 6160.0 104.280403 3208.0 132.081024 5832.0 160.075836 1453446.0 177.102234 17032.0 190.08696 3076.0 201.102112 44319.0 202.06926 3078.0 202.086426 87861.0 219.112976 1965171.0 343.411926 2769.0 437.214813 4649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106988 PEPMASS=217.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106988 SCANS=4554 50.698231 6799.0 55.87495 8085.0 58.029339 775603.0 66.740623 7028.0 71.594414 8182.0 88.466599 8938.0 104.282387 7787.0 130.06636 45315.0 131.037781 151042.0 131.048691 12288.0 132.044815 10188.0 144.044724 14217.0 146.061478 91034.0 153.001343 8314.0 157.053574 35271.0 157.958801 8938.0 158.061127 1905845.0 175.087585 44627.0 210.929688 8528.0 210.950851 11967.0 217.098267 5594821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106989 PEPMASS=263.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106989 SCANS=4555 51.716209 2024.0 52.347698 2005.0 58.029259 2710.0 61.713051 2501.0 69.744766 1929.0 82.410553 2338.0 90.694557 2105.0 92.388771 2485.0 92.929031 3270.0 93.206017 2375.0 100.926292 3552.0 104.303497 2018.0 132.694443 2178.0 136.226639 2247.0 158.061661 11003.0 206.861618 4693.0 211.126038 3756.0 217.098373 147298.0 263.066406 2738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106990 PEPMASS=320.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidine -2-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H17N3O3S/c1-7-6-8(2)17-13-10(7)11(16)12(22-13)14(19)18-5-3-4-9(18)15(20)21/h6,9H,3-5,16H2,1-2H3,(H,20,21)/t9-/m0/s1 INCHIAUX=ITJZBFQIKZAEDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106990 SCANS=4556 51.897091 3471.0 57.81324 3668.0 67.514359 3573.0 70.065529 50086.0 72.081169 35569.0 82.396927 4161.0 84.888718 4349.0 104.284363 4035.0 111.842529 3775.0 116.070511 110340.0 122.468277 3969.0 129.872528 4286.0 146.082962 5140.0 150.037201 23031.0 165.047729 15274.0 177.047897 864397.0 178.055374 5500.0 179.063721 45919.0 203.069824 5362.0 204.286896 4837.0 205.042847 7035861.0 207.059357 41260.0 212.069626 5143.0 220.625549 4410.0 223.052994 175421.0 253.069321 28570.0 259.090149 5433.0 260.106934 49596.0 273.077057 8397.0 274.101105 8809.0 276.116058 156317.0 288.102356 62841.0 292.111511 37100.0 318.631378 7140.0 320.105621 11806205.0 321.589386 6873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106991 PEPMASS=318.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidine -2-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H17N3O3S/c1-7-6-8(2)17-13-10(7)11(16)12(22-13)14(19)18-5-3-4-9(18)15(20)21/h6,9H,3-5,16H2,1-2H3,(H,20,21)/t9-/m0/s1 INCHIAUX=ITJZBFQIKZAEDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106991 SCANS=4557 56.342541 2612.0 74.94754 2674.0 82.408813 2764.0 86.711563 2754.0 92.384033 2842.0 110.060257 2564.0 112.985809 5900.0 114.047203 5598.0 114.056107 153593.0 131.062286 3913.0 141.045593 5033.0 148.023071 15205.0 160.009949 12471.0 163.033646 1143254.0 175.033752 70729.0 176.041611 31394.0 177.049255 30323.0 185.495087 2514.0 203.028214 56508.0 217.08049 5532.0 229.079788 10907.0 236.634171 2844.0 257.074799 10319.0 274.102051 265727.0 282.072052 3469.0 289.06604 10390.0 300.081177 394646.0 318.091797 576753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106992 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106992 SCANS=4558 54.641258 4530.0 55.05463 20205.0 56.79277 4023.0 57.070179 8725.0 60.974461 4243.0 67.054489 34411.0 69.033737 9477.0 69.070129 49564.0 71.049362 6758.0 79.054314 29711.0 81.070107 189071.0 82.388443 5927.0 83.049339 71926.0 83.085587 55504.0 85.064873 28616.0 91.054329 18978.0 93.069801 125199.0 95.049004 34414.0 95.085541 491041.0 97.064697 54578.0 97.101028 25840.0 99.080109 6931.0 105.069633 67305.0 107.048943 7032.0 107.085388 338068.0 109.06472 36179.0 109.101097 264707.0 111.080162 47455.0 111.116791 8899.0 113.096077 6238.0 119.085426 263689.0 121.064697 34761.0 121.101067 352472.0 123.080276 54498.0 123.116653 202632.0 125.095886 34185.0 131.085068 20676.0 133.101044 217775.0 135.080536 88816.0 135.116684 621744.0 137.096115 29186.0 137.132584 64044.0 139.075211 18094.0 139.111526 67002.0 143.085861 8718.0 145.101044 61931.0 147.080231 9016.0 147.116653 126110.0 149.095932 385048.0 149.132324 135663.0 151.111237 30453.0 151.148788 5936.0 153.091324 7058.0 153.127289 38407.0 157.100449 39944.0 159.116776 87867.0 161.096252 49523.0 161.132401 192108.0 163.111984 40925.0 163.147888 90521.0 165.090363 7745.0 165.126892 18434.0 165.163559 5683.0 167.106125 19652.0 171.116791 55377.0 173.095901 16126.0 173.132446 166833.0 175.111511 44531.0 175.14801 415810.0 177.126877 24626.0 177.163544 234215.0 177.181366 8745.0 179.106522 21268.0 179.1427 42649.0 181.120972 6563.0 183.116943 9954.0 185.131973 34032.0 187.112244 4998.0 187.147934 82263.0 189.126465 36620.0 189.163559 759861.0 191.143036 10584.0 191.17923 139464.0 193.122482 17062.0 193.158508 23488.0 197.13176 32133.0 199.147827 133187.0 201.126373 9296.0 201.163528 64406.0 203.143158 25607.0 203.179153 23814.0 205.122345 5492.0 205.158096 8724.0 207.174347 54416.0 209.190002 7690.0 211.147675 26676.0 213.163391 76034.0 214.125092 4916.0 215.121368 5973.0 215.142929 92383.0 215.178391 46221.0 217.158478 325934.0 217.195633 19888.0 219.137207 22622.0 219.174377 9499.0 221.153839 50735.0 225.162842 20292.0 227.178558 70159.0 229.157822 26965.0 229.19519 36144.0 231.173813 43613.0 233.153473 8885.0 235.168945 524489.0 239.178848 18367.0 241.194672 40801.0 243.173447 17424.0 243.21138 33261.0 245.155579 57339.0 245.188705 87966.0 253.194199 102674.0 255.210388 28383.0 257.188354 52681.0 259.168091 21885.0 259.205139 31103.0 261.148346 78566.0 261.180359 12583.0 263.164062 168133.0 263.197418 8683.0 265.194977 6994.0 267.21048 45451.0 269.225647 10791.0 271.204865 231867.0 273.183929 36723.0 273.220856 21136.0 275.16568 6843.0 275.199493 21473.0 277.179565 37935.0 277.214142 7663.0 281.227783 7024.0 285.186798 13180.0 285.218903 34966.0 287.201691 10680.0 289.179047 16561.0 289.21579 37655.0 291.195526 60617.0 299.200195 77172.0 299.23587 8501.0 301.216644 24132.0 303.194336 26097.0 303.231506 9340.0 311.197815 5488.0 311.237244 17855.0 313.214874 29601.0 315.233368 9080.0 317.210541 637409.0 327.233215 7211.0 329.208069 21092.0 331.224274 32001.0 339.229126 8156.0 343.226532 7801.0 345.239624 6173.0 359.265533 5859.0 359.816467 4801.0 365.24884 5403.0 389.319397 61304.0 393.230255 10543.0 407.329498 194131.0 411.241364 8701.0 425.340485 199078.0 435.325409 65762.0 453.335022 105198.0 468.646545 7365.0 468.720367 16854.0 471.346252 19627990.0 473.994934 10539.0 474.066101 8903.0 490.643616 5075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106993 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106993 SCANS=4559 56.896759 2998.0 60.046761 2748.0 63.258598 2873.0 66.747147 3069.0 66.753143 2858.0 69.069923 5841.0 73.957977 2599.0 79.05455 3879.0 81.070084 22655.0 83.049332 6979.0 83.08577 4645.0 88.490257 3005.0 88.704086 3270.0 93.069946 7256.0 95.085541 49654.0 97.065178 4103.0 104.295647 3117.0 105.069817 6413.0 107.085381 34373.0 109.101242 28780.0 111.081047 3485.0 119.085564 24901.0 120.782021 2882.0 121.101013 38455.0 123.080597 3858.0 123.116661 25850.0 133.100601 20674.0 135.080399 5756.0 135.116531 69537.0 137.132874 3571.0 139.111923 5139.0 143.084137 2836.0 145.101212 4734.0 147.116516 12885.0 149.096054 41794.0 149.132401 16442.0 151.110992 3592.0 153.127655 3744.0 159.11615 5437.0 161.095551 4904.0 161.131531 23630.0 163.148636 7309.0 171.116669 4329.0 173.115768 3259.0 173.13176 22315.0 175.147705 36924.0 177.162949 25521.0 187.147568 5752.0 189.128418 3571.0 189.163376 83151.0 191.179245 14375.0 199.148148 15059.0 201.162094 3582.0 213.163116 3225.0 215.142792 6431.0 215.182159 3574.0 217.158783 36396.0 221.152985 3974.0 227.179245 12177.0 235.169235 60214.0 245.153687 5596.0 245.189011 12633.0 253.195404 6559.0 255.21048 3075.0 257.190857 4176.0 261.149506 6876.0 263.163086 15445.0 267.209564 4765.0 271.204498 32069.0 277.180084 5739.0 285.219391 4354.0 289.215576 4791.0 291.198242 3880.0 299.200531 4206.0 317.2099 80226.0 407.33078 23097.0 425.344269 21614.0 427.544006 3612.0 435.324005 4557.0 453.334412 12819.0 471.346069 2678138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106994 PEPMASS=469.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106994 SCANS=4560 57.671711 4120.0 64.193733 4206.0 77.648651 4211.0 82.400002 4113.0 92.38456 5643.0 104.291489 4826.0 111.886124 4683.0 115.377029 4105.0 118.659561 5131.0 136.163803 3987.0 137.789291 3974.0 197.084869 3868.0 208.94397 18003.0 303.412994 5635.0 355.265594 9878.0 356.269165 55871.0 410.314636 25294.0 424.328918 25758.0 425.34198 41639.0 426.346039 1073266.0 467.670319 8553.0 470.335754 25560926.0 471.340088 6101.0 473.022858 8600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106995 PEPMASS=469.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106995 SCANS=4561 50.336121 2553.0 92.398079 3480.0 104.306183 3256.0 136.237228 3505.0 150.062225 2858.0 217.691711 2737.0 221.471741 2776.0 230.408264 3405.0 253.218781 2972.0 284.073395 2677.0 355.265198 9538.0 425.342834 93301.0 469.332489 2051165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106996 PEPMASS=515.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106996 SCANS=4562 112.737488 2809.0 174.956177 46967.0 242.943069 34775.0 259.781769 2775.0 310.931 19017.0 311.166748 3648.0 378.918976 20545.0 446.908142 3271.0 469.332367 179322.0 690.810303 2942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106997 PEPMASS=515.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106997 SCANS=4563 86.20063 2742.0 136.240082 2903.0 149.639832 2628.0 157.996674 2492.0 158.499649 3005.0 174.956406 5866.0 242.943924 9748.0 300.689453 2681.0 310.03714 2709.0 443.847443 2810.0 469.332428 141072.0 833.950317 3581.0 918.820984 3345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106998 PEPMASS=453.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106998 SCANS=4564 55.054661 3548.0 66.749222 3331.0 67.054626 2958.0 69.070267 3728.0 81.070061 22118.0 83.085693 4264.0 91.054527 3052.0 92.386993 4406.0 93.069901 10215.0 95.085533 44581.0 97.101318 4137.0 101.179848 2829.0 105.069641 6839.0 107.085228 34513.0 109.064629 4210.0 109.100937 25113.0 119.0849 20365.0 120.999298 2509.0 121.101067 28096.0 123.116798 31330.0 133.101105 17431.0 135.079971 3862.0 135.116684 26296.0 137.132919 11004.0 145.101059 6044.0 147.116669 15572.0 149.132141 41504.0 152.913681 2923.0 157.100891 5336.0 159.116653 10343.0 161.095917 2833.0 161.132172 18680.0 163.11171 3296.0 163.148041 15156.0 171.116745 4367.0 173.132111 15904.0 175.111969 4177.0 175.147873 27359.0 177.163635 12404.0 185.133026 3886.0 187.147995 6796.0 189.127106 3583.0 189.163834 37726.0 191.17952 3738.0 191.833298 3039.0 199.147766 6760.0 201.163574 6813.0 203.143005 3544.0 207.801376 12391.0 211.147736 4291.0 215.142395 6186.0 217.158371 43539.0 219.174332 3735.0 227.178192 4368.0 235.169983 10949.0 241.194351 13900.0 245.191483 3950.0 249.14859 5098.0 253.192825 4020.0 263.162842 2844.0 267.210846 14968.0 273.183502 3552.0 285.220825 19625.0 287.199127 4820.0 289.178009 5352.0 299.200989 3347.0 303.196259 6193.0 317.214417 4297.0 342.39798 2957.0 343.223694 3879.0 351.233551 3957.0 354.499084 2823.0 357.241455 3355.0 383.258942 5193.0 389.320679 17251.0 407.330841 54746.0 425.341034 3317.0 435.3255 56906.0 453.335541 2146291.0 END IONS BEGIN IONS TITLE=CCMSLIB00010106999 PEPMASS=407.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxin-6-yl-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxa mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C22H15ClN2O4/c23-16-4-2-1-3-15(16)22-25-17-12-14(6-8-18(17)29-22)24-21(26)13-5-7-19-20(11-13)28-10-9-27-19/h1-8,11-12H,9-10H2,(H,24,26) INCHIAUX=OJQVKVZCJCEDFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010106999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010106999 SCANS=4565 73.949158 3676.0 103.620934 3111.0 111.151268 3123.0 118.649368 4128.0 137.059341 21499.0 138.994629 4704.0 163.038742 215131.0 186.054306 12228.0 214.049698 64600.0 243.031113 16557.0 244.039642 17435.0 245.046906 6697.0 246.031036 212152.0 271.026337 106996.0 323.057617 42233.0 333.041046 13661.0 351.052338 345637.0 377.069672 6305.0 379.046478 23845.0 389.070312 6843.0 404.963806 5054.0 407.078552 7714110.0 409.20929 4318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107000 PEPMASS=429.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxin-6-yl-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxa mide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C22H15ClN2O4/c23-16-4-2-1-3-15(16)22-25-17-12-14(6-8-18(17)29-22)24-21(26)13-5-7-19-20(11-13)28-10-9-27-19/h1-8,11-12H,9-10H2,(H,24,26) INCHIAUX=OJQVKVZCJCEDFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107000 SCANS=4566 92.367737 2934.0 101.516808 3691.0 104.276131 3584.0 109.449921 2252.0 157.96669 2828.0 220.622452 2843.0 266.958893 2996.0 332.365417 2600.0 429.060394 909820.0 447.070892 284862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107001 PEPMASS=405.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxin-6-yl-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxa mide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C22H15ClN2O4/c23-16-4-2-1-3-15(16)22-25-17-12-14(6-8-18(17)29-22)24-21(26)13-5-7-19-20(11-13)28-10-9-27-19/h1-8,11-12H,9-10H2,(H,24,26) INCHIAUX=OJQVKVZCJCEDFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107001 SCANS=4567 68.995361 5126.0 69.034157 14714.0 73.954468 3583.0 79.018784 3966.0 81.034142 4972.0 91.813164 2638.0 95.01384 16610.0 97.02935 11718.0 105.022087 130521.0 105.439232 2737.0 107.006264 5140.0 107.013901 81964.0 118.657433 3054.0 123.009163 25142.0 125.024178 4202.0 135.044983 4365.0 149.011688 4391.0 200.881546 11152.0 208.391769 11858.0 243.032593 3934.0 254.98642 6344.0 268.869049 12189.0 269.01355 21906.0 278.986572 3463.0 297.069397 3622.0 305.049133 6163.0 321.047089 3339.0 332.036926 10721.0 333.04361 12836.0 337.815643 3502.0 344.979675 5036.0 349.039154 13012.0 364.985107 5967.0 375.053925 22226.0 377.034027 164525.0 384.987152 11552.0 404.978516 143508.0 405.06543 2061786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107002 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methoxyphenyl)-4-oxochromen-3-yloxy]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)O)cc1 INCHI=InChI=1S/C19H16O6/c1-11(19(21)22)24-18-16(20)14-5-3-4-6-15(14)25-17(18)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3,(H,21,22) INCHIAUX=QFVVEOVMEWNQHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107002 SCANS=4568 68.256737 3332.0 78.910439 3275.0 91.515404 3395.0 95.1511 3076.0 105.033073 3675.0 107.048523 3434.0 121.028488 34355.0 131.048859 3630.0 133.027878 5757.0 135.044144 14287.0 145.064804 18144.0 147.08046 12766.0 159.042435 3900.0 166.305878 3185.0 173.059341 13436.0 178.742294 3148.0 201.053635 5503.0 211.111511 12445.0 218.070953 3250.0 224.08313 6448.0 225.090454 5071.0 234.069168 4449.0 235.075531 6951.0 239.070541 42817.0 239.104355 25528.0 240.077332 11853.0 249.053436 3440.0 249.089798 11998.0 251.070206 26497.0 252.078033 17790.0 253.049347 17372.0 263.070282 6071.0 266.092529 4569.0 267.065399 70331.0 267.100403 19605.0 268.072388 649033.0 269.080109 71522.0 280.072571 36517.0 295.095795 3956212.0 296.407532 3993.0 323.090576 708568.0 340.090881 3426.0 341.101105 3260079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107003 PEPMASS=363.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methoxyphenyl)-4-oxochromen-3-yloxy]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)O)cc1 INCHI=InChI=1S/C19H16O6/c1-11(19(21)22)24-18-16(20)14-5-3-4-6-15(14)25-17(18)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3,(H,21,22) INCHIAUX=QFVVEOVMEWNQHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107003 SCANS=4569 60.536758 2842.0 66.739822 2590.0 106.034737 2782.0 133.623932 3072.0 174.398758 3084.0 225.943619 2961.0 234.171799 3057.0 237.143036 2911.0 243.405502 2872.0 275.029907 4780.0 290.05426 2895918.0 291.06192 70865.0 303.619751 2838.0 307.22937 3046.0 308.064209 6745.0 319.092224 34476.0 319.889221 3292.0 331.080872 18489.0 363.082947 2076232.0 363.216248 44738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107004 PEPMASS=339.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methoxyphenyl)-4-oxochromen-3-yloxy]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)O)cc1 INCHI=InChI=1S/C19H16O6/c1-11(19(21)22)24-18-16(20)14-5-3-4-6-15(14)25-17(18)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3,(H,21,22) INCHIAUX=QFVVEOVMEWNQHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107004 SCANS=4570 57.222469 2530.0 57.706551 2537.0 66.749832 2692.0 72.938713 2691.0 79.474403 2566.0 92.388496 3189.0 92.996201 2702.0 97.142937 2732.0 108.283783 2619.0 195.0448 3156.0 209.932938 3130.0 209.95311 3557.0 218.987915 3923.0 223.039719 4539.0 224.047653 4163.0 232.983383 2534.0 252.042557 131871.0 254.986191 22873.0 267.066193 823625.0 270.979523 3481.0 274.993805 8541.0 298.976959 11688.0 318.982941 14190.0 333.409241 2403.0 338.988403 25538.0 339.164917 3158.0 339.21463 14282.0 342.264404 2379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107005 PEPMASS=679.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methoxyphenyl)-4-oxochromen-3-yloxy]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)O)cc1 INCHI=InChI=1S/C19H16O6/c1-11(19(21)22)24-18-16(20)14-5-3-4-6-15(14)25-17(18)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3,(H,21,22) INCHIAUX=QFVVEOVMEWNQHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107005 SCANS=4571 58.162399 2900.0 74.580841 3349.0 82.406853 3432.0 87.871941 3536.0 104.297142 4585.0 112.985878 39000.0 116.154877 2909.0 180.973679 5388.0 196.34874 3042.0 224.047516 5543.0 246.324829 2848.0 248.960129 17108.0 252.042648 160373.0 267.066406 415913.0 339.087433 190301.0 364.08783 3614.0 394.218964 3099.0 411.257446 3056.0 577.439209 3218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107006 PEPMASS=433.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=13609-67-1 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 INCHIAUX=BMCQMVFGOVHVNG-TUFAYURCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107006 SCANS=4572 62.88826 3650.0 68.723732 3958.0 69.033653 7980.0 69.070236 20664.0 71.045067 7361.0 71.049469 160260.0 73.943497 5466.0 79.054573 27912.0 81.070061 57680.0 83.049271 76837.0 83.085518 6655.0 85.064911 10255.0 89.059662 35832.0 91.054314 38591.0 93.069946 94811.0 95.049187 7588.0 95.085579 89230.0 97.064751 265127.0 99.044037 33286.0 99.080589 16107.0 105.069679 74176.0 106.024223 3943.0 107.048973 18425.0 107.085182 73922.0 108.822151 5015.0 109.064667 77572.0 109.101227 20900.0 111.080452 27817.0 117.069557 33152.0 118.637657 4087.0 119.085403 107004.0 121.064667 2636025.0 121.100754 52346.0 123.080276 233373.0 128.062439 5886.0 129.069458 57681.0 131.08548 94023.0 133.064758 27969.0 133.101089 70224.0 135.080246 198365.0 135.116425 36429.0 137.059494 5599.0 137.095978 67333.0 141.069672 104198.0 143.085449 287263.0 145.064972 17197.0 145.101089 203011.0 146.109192 6955.0 147.080292 134706.0 147.116669 276114.0 149.095901 68900.0 149.132217 55759.0 151.075104 22633.0 151.111481 6806.0 153.069656 6352.0 153.091141 6238.0 155.085373 153721.0 157.064575 28489.0 157.101013 189368.0 159.080276 99737.0 159.116714 130309.0 161.095932 151953.0 161.131668 55132.0 163.096191 5707.0 163.111588 165031.0 165.069107 5096.0 165.090942 17510.0 167.085205 91582.0 169.100967 193065.0 170.511414 4380.0 171.080353 125133.0 171.096634 6208.0 171.100143 5265.0 171.116516 101635.0 172.124435 22376.0 173.095886 282934.0 173.13208 80472.0 175.11145 118366.0 175.147232 5364.0 177.12793 29726.0 179.085083 23443.0 179.105499 8346.0 181.101089 80236.0 183.079773 8884.0 183.116531 148798.0 185.095749 124155.0 185.132217 111584.0 186.140518 6472.0 187.092163 7262.0 187.11142 212852.0 187.148376 33710.0 189.091644 7053.0 189.126846 64823.0 191.106415 18681.0 193.101181 53571.0 193.121201 16281.0 195.116699 97788.0 197.096191 50214.0 197.13179 66853.0 199.111465 65934.0 199.147812 21094.0 200.118637 5751.0 201.127319 80933.0 203.106232 19953.0 203.143219 5772.0 205.100586 15047.0 205.122192 39115.0 207.116455 117866.0 207.138031 42437.0 208.124802 4650.0 209.095444 19036.0 209.132111 299899.0 210.139984 9293.0 211.112152 50914.0 211.147552 67604.0 213.126862 71437.0 215.106369 6033.0 215.142761 37649.0 217.122253 16524.0 218.106949 5602.0 219.116455 19077.0 219.137512 13254.0 220.124268 5941.0 221.132141 73650.0 223.112152 51322.0 223.147583 82561.0 225.127319 130029.0 225.163483 34531.0 227.10466 4929.0 227.143112 62979.0 229.122482 5224.0 229.158539 4475.0 231.114883 7032.0 231.137329 44819.0 233.131607 66166.0 234.14032 6305.0 235.111389 15864.0 235.148209 42177.0 236.155838 17942.0 237.126755 41744.0 237.163483 28930.0 239.1427 141811.0 239.178131 21544.0 240.186874 4639.0 241.158432 51621.0 241.192734 5887.0 243.137604 47567.0 243.173706 22335.0 244.122894 5724.0 245.152695 21862.0 247.14769 88141.0 248.155426 4377.0 249.128647 26862.0 249.163193 297317.0 250.171021 18140.0 251.142715 181114.0 251.178558 103048.0 252.149414 8671.0 253.126633 7959.0 253.158173 118242.0 253.189438 6416.0 255.174377 22818.0 257.15387 6526.0 258.140564 6862.0 261.164062 63313.0 263.142181 27991.0 263.178986 66131.0 265.157898 87558.0 266.16629 20175.0 267.173767 897577.0 268.181671 313074.0 268.215027 5405.0 269.154053 76040.0 269.188995 589415.0 271.167969 8228.0 273.163055 78810.0 276.149567 9174.0 279.173828 395623.0 281.153168 75687.0 281.189728 195910.0 281.22522 5994.0 282.159943 6676.0 283.165192 4916.0 285.184021 74667.0 286.192108 9732.0 287.167969 5893.0 287.199768 224234.0 291.173828 316874.0 294.161713 10208.0 296.175842 5454.0 297.184265 962269.0 299.163269 26404.0 299.200134 31851.0 301.179382 6099.0 309.184143 980979.0 315.195221 123537.0 327.194824 1740258.0 345.205383 3165010.0 357.240906 42027.0 386.234222 4748.0 397.234924 6487.0 415.248535 41640.0 433.257751 7769481.0 474.284149 22544.0 516.466431 4201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107007 PEPMASS=477.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=13609-67-1 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 INCHIAUX=BMCQMVFGOVHVNG-TUFAYURCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107007 SCANS=4573 66.745621 3262.0 71.643509 2527.0 74.626671 2618.0 87.045097 185646.0 90.742104 3252.0 92.382988 3646.0 110.894051 2488.0 130.018951 2782.0 137.061157 8967.0 157.973846 2830.0 221.181961 2620.0 227.057358 3129.0 329.176422 5164.0 343.191803 250667.0 378.943268 2557.0 389.198303 53731.0 401.233673 3398.0 431.243835 87108.0 477.249817 1025669.0 699.09491 3103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107008 PEPMASS=467.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=13609-67-1 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 INCHIAUX=BMCQMVFGOVHVNG-TUFAYURCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107008 SCANS=4574 72.732063 2457.0 75.129662 2529.0 78.554466 2661.0 118.688164 3251.0 139.332748 2524.0 139.892365 2430.0 143.498352 2750.0 262.928741 5342.0 330.915588 13637.0 361.376801 2860.0 398.903137 3277.0 467.220917 173770.0 481.667847 2600.0 673.561218 2872.0 953.639954 3234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107009 PEPMASS=455.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=13609-67-1 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 INCHIAUX=BMCQMVFGOVHVNG-TUFAYURCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107009 SCANS=4575 50.56308 2198.0 54.523609 2373.0 62.749401 2278.0 63.498379 2730.0 64.06282 2206.0 66.953362 2463.0 74.866524 2816.0 82.390419 2504.0 92.368813 3285.0 104.277107 2939.0 114.420563 2604.0 116.452141 2583.0 133.129166 2524.0 180.13063 2578.0 267.174255 4318.0 273.448395 2459.0 322.482758 3502.0 367.187317 134131.0 374.270447 3144.0 413.215485 11546.0 431.22644 4370.0 432.207855 3499.0 455.239929 1080756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107010 PEPMASS=489.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0] dec-3-yl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C26H33ClN2O5/c1-32-21-14-17(15-22(33-2)25(21)34-3)24-20-6-4-5-11-26(20,31)12-13-29(24)16-23(30)28-19-9-7-18(27)8-10-19/h7-10,14-15,20,24,31H,4-6,11-13,16H2,1-3H3,(H,28,30) INCHIAUX=GGLMSCZPJFBUAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107010 SCANS=4576 56.049919 465609.0 60.54179 4129.0 67.054573 184695.0 70.029083 6393.0 77.039017 4032.0 79.054237 16537.0 81.070122 21055.0 84.044533 50230.0 91.054153 24883.0 93.069801 7882.0 101.267349 4665.0 104.292488 5334.0 107.085403 66050.0 107.424683 4380.0 109.101059 137658.0 110.059769 9075.0 119.085403 120498.0 125.095703 7435.0 128.025925 174313.0 137.094803 3785.0 140.025986 2922845.0 148.112045 6524.0 151.075592 6481.0 154.041519 197239.0 154.062683 22443.0 166.062164 55713.0 167.070145 31216.0 169.051941 4945.0 169.085464 54570.0 171.907822 4370.0 176.083191 6965.0 177.077972 58762.0 179.037048 5699.0 181.085617 1445519.0 185.047318 427763.0 188.082932 5215.0 192.077347 8367.0 193.053101 3967.0 195.101654 18012.0 197.047348 2032919.0 197.080826 69937.0 201.089813 4606.0 201.125763 8026.0 202.099045 7677.0 204.077499 7884.0 205.085205 6592.0 205.122025 16160.0 207.101379 89279.0 208.096436 42839.0 209.178558 4294.0 211.062912 1759107.0 212.119598 5685.0 219.100845 42280.0 221.116867 6281.0 228.113678 6612.0 229.121292 6847.0 230.129807 36960.0 231.102234 9172.0 233.116714 51950.0 243.136795 26602.0 244.145203 99274.0 256.146729 41446.0 260.14035 18038.0 261.147797 105956.0 268.764465 4058.0 270.148926 8365.0 272.138306 7266.0 273.147034 19007.0 274.142303 17025.0 275.1633 352888.0 279.158966 58936.0 284.164124 21371.0 285.170929 50215.0 287.163574 342158.0 287.219635 5401.0 288.159088 20211.0 293.173584 84525.0 302.174133 27027.0 303.125275 8871.0 305.173737 54313.0 316.189667 147866.0 334.201538 59473.0 363.109039 115493.0 471.203491 2545702.0 474.184753 4638.0 489.214172 8347977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107011 PEPMASS=533.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0] dec-3-yl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C26H33ClN2O5/c1-32-21-14-17(15-22(33-2)25(21)34-3)24-20-6-4-5-11-26(20,31)12-13-29(24)16-23(30)28-19-9-7-18(27)8-10-19/h7-10,14-15,20,24,31H,4-6,11-13,16H2,1-3H3,(H,28,30) INCHIAUX=GGLMSCZPJFBUAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107011 SCANS=4577 64.392181 2444.0 73.976257 2702.0 80.5952 3010.0 82.029892 19872.0 82.034378 2671.0 82.420197 2576.0 111.565491 2782.0 126.011559 259280.0 136.24556 2838.0 166.007019 10694.0 168.023926 7479.0 183.032761 10453.0 209.048523 134753.0 267.046448 3338.0 286.517578 3416.0 304.156769 15904.0 487.20047 865747.0 533.206543 16464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107012 PEPMASS=487.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0] dec-3-yl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C26H33ClN2O5/c1-32-21-14-17(15-22(33-2)25(21)34-3)24-20-6-4-5-11-26(20,31)12-13-29(24)16-23(30)28-19-9-7-18(27)8-10-19/h7-10,14-15,20,24,31H,4-6,11-13,16H2,1-3H3,(H,28,30) INCHIAUX=GGLMSCZPJFBUAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107012 SCANS=4578 59.33952 2963.0 60.918449 3381.0 75.440063 3279.0 82.029617 211390.0 82.035149 7108.0 97.06572 5276.0 126.011612 2146423.0 151.040085 4192.0 151.990753 7507.0 166.006393 64331.0 166.063492 32679.0 168.021957 62203.0 179.072205 4439.0 183.033234 67135.0 198.054169 18715.0 209.048874 786218.0 217.89093 3723.0 259.134949 3988.0 286.145294 6982.0 289.132446 54757.0 301.111511 5031.0 304.155334 133931.0 311.208923 3638.0 342.240967 3943.0 360.180847 6073.0 430.774078 4001.0 460.325958 4387.0 469.191833 6813.0 484.393433 3804.0 487.201019 5560162.0 490.031799 5601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107013 PEPMASS=511.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0] dec-3-yl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C26H33ClN2O5/c1-32-21-14-17(15-22(33-2)25(21)34-3)24-20-6-4-5-11-26(20,31)12-13-29(24)16-23(30)28-19-9-7-18(27)8-10-19/h7-10,14-15,20,24,31H,4-6,11-13,16H2,1-3H3,(H,28,30) INCHIAUX=GGLMSCZPJFBUAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107013 SCANS=4579 59.41864 2862.0 71.934647 3009.0 97.486427 3364.0 134.594727 3279.0 145.395462 3438.0 146.590897 3490.0 174.474762 3628.0 206.130295 3061.0 221.083176 3542.0 353.495789 3492.0 422.76944 3432.0 493.1875 5026.0 511.196198 4314694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107014 PEPMASS=422.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-[2-(4-fluorophenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-[4-(methyl ethyl)phenyl]prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C=CC(=O)N2CCC3(O)CCCCC3C2c2ccc(F)cc2)cc1 INCHI=InChI=1S/C27H32FNO2/c1-19(2)21-9-6-20(7-10-21)8-15-25(30)29-18-17-27(31)16-4-3-5-24(27)26(29)22-11-13-23(28)14-12-22/h6-15,19,24,26,31H,3-5,16-18H2,1-2H3/b15-8+ INCHIAUX=ZNMDYRBJLIGPMV-OVCLIPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107014 SCANS=4580 59.585121 20481.0 62.27161 17930.0 63.022919 20921.0 66.747421 23797.0 67.054573 255714.0 69.070396 20789.0 77.038818 34001.0 79.054543 29857.0 81.070129 33200.0 91.054092 36191.0 92.386002 19527.0 93.070137 177955.0 101.236366 23736.0 103.054039 108216.0 104.292976 23026.0 105.069939 38604.0 109.044647 433211.0 109.100883 247352.0 119.085457 45345.0 124.055649 113297.0 131.049057 26637420.0 131.439423 28487.0 135.06012 263349.0 136.05571 114729.0 136.111923 42955.0 143.086075 25632.0 145.1008 440161.0 147.060165 112677.0 154.122223 267255.0 155.085403 51617.0 159.06076 186657.0 161.076477 41551.0 172.507339 24027.0 173.095932 33217180.0 185.415146 22173.0 187.091766 138939.0 189.106857 40142.0 190.122681 403000.0 203.123627 88924.0 215.122772 941462.0 216.138794 206185.0 232.149216 7956839.0 238.963333 25233.0 250.159744 1390229.0 296.142792 30373.0 326.210052 137933.0 404.237549 7510435.0 420.006348 40547.0 422.248108 45278548.0 424.506836 38305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107015 PEPMASS=444.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-[2-(4-fluorophenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-[4-(methyl ethyl)phenyl]prop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C=CC(=O)N2CCC3(O)CCCCC3C2c2ccc(F)cc2)cc1 INCHI=InChI=1S/C27H32FNO2/c1-19(2)21-9-6-20(7-10-21)8-15-25(30)29-18-17-27(31)16-4-3-5-24(27)26(29)22-11-13-23(28)14-12-22/h6-15,19,24,26,31H,3-5,16-18H2,1-2H3/b15-8+ INCHIAUX=ZNMDYRBJLIGPMV-OVCLIPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107015 SCANS=4581 68.077377 3192.0 79.974564 3474.0 85.188232 3172.0 92.384933 4550.0 92.519318 3374.0 323.909576 4861.0 429.210358 6418.0 444.230042 12520797.0 459.791779 4732.0 462.242157 26691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107016 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C=CC(=O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C18H16O5/c1-20-14-5-8-16(21-2)13(9-14)3-6-15(19)12-4-7-17-18(10-12)23-11-22-17/h3-10H,11H2,1-2H3/b6-3+ INCHIAUX=GHSGVKQCGCFKTI-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107016 SCANS=4582 53.043308 15591.0 56.94799 13726.0 58.368149 14558.0 65.039009 34508.0 67.018097 15793.0 68.997177 24468.0 71.049294 140403.0 77.038986 17394.0 79.054657 38303.0 85.489662 15317.0 91.054329 24066.0 92.368393 16328.0 95.012779 21803.0 105.069527 28181.0 123.044342 15646.0 135.043884 23497322.0 137.060913 16994.0 143.380676 19371.0 147.043411 162759.0 148.051498 94693.0 149.023163 11271882.0 149.492523 17479.0 153.069839 15837.0 158.597153 19317.0 163.074478 59848.0 165.054214 297123.0 168.239243 16112.0 173.058182 36806.0 174.067978 18757.0 175.038696 1500514.0 176.046539 1177681.0 177.054199 60917.0 181.064255 65831.0 185.059921 23960.0 191.069916 1554879.0 195.981049 18064.0 211.074265 31354.0 211.218338 17106.0 213.09053 266429.0 240.077988 36076.0 241.085617 463860.0 243.098206 107103.0 255.065308 62775.0 256.07251 19911.0 270.086334 22275.0 271.095886 27111992.0 272.603485 18858.0 280.072571 28029.0 281.080566 24168.0 282.084167 95790.0 285.112396 28452.0 298.082245 76027.0 311.677307 20892.0 313.106171 24961422.0 314.540619 19458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107017 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C=CC(=O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C18H16O5/c1-20-14-5-8-16(21-2)13(9-14)3-6-15(19)12-4-7-17-18(10-12)23-11-22-17/h3-10H,11H2,1-2H3/b6-3+ INCHIAUX=GHSGVKQCGCFKTI-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107017 SCANS=4583 60.47353 2522.0 66.604797 2149.0 66.740608 2729.0 69.628899 2227.0 70.966682 2006.0 73.780907 2609.0 86.006218 2258.0 92.376877 2773.0 157.964157 3195.0 224.028244 2315.0 320.420959 2586.0 335.088348 699892.0 335.215576 37681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107018 PEPMASS=322.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-(3,4-dimethylphenyl)isoxazol-5 -one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2=NOC(=O)C2=Cc2ccc3c(c2)OCO3)cc1C INCHI=InChI=1S/C19H15NO4/c1-11-3-5-14(7-12(11)2)18-15(19(21)24-20-18)8-13-4-6-16-17(9-13)23-10-22-16/h3-9H,10H2,1-2H3/b15-8- INCHIAUX=GTHIKWPDZKULJR-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107018 SCANS=4584 54.990768 11644.0 77.038872 27261.0 79.054466 203995.0 81.070023 12321.0 92.369133 12840.0 99.73085 14403.0 100.122917 12338.0 103.054413 55548.0 105.069817 440401.0 123.08033 103225.0 133.064728 33306408.0 133.468018 15051.0 134.067093 25293.0 161.022766 134218.0 188.03392 70063.0 206.044418 1266738.0 216.029709 30405.0 234.039398 773973.0 264.103119 122060.0 276.100494 149919.0 278.117218 64303.0 292.095917 122452.0 294.11264 226718.0 304.098053 108776.0 322.10675 43918328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107019 PEPMASS=321.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-(3,4-dimethylphenyl)isoxazol-5 -one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2=NOC(=O)C2=Cc2ccc3c(c2)OCO3)cc1C INCHI=InChI=1S/C19H15NO4/c1-11-3-5-14(7-12(11)2)18-15(19(21)24-20-18)8-13-4-6-16-17(9-13)23-10-22-16/h3-9H,10H2,1-2H3/b15-8- INCHIAUX=GTHIKWPDZKULJR-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107019 SCANS=4585 58.265339 2182.0 63.210388 2605.0 66.735573 2727.0 71.472023 2256.0 92.366364 2563.0 105.06987 5499.0 127.499481 2240.0 133.064743 1302147.0 184.889374 16905.0 212.393906 2511.0 234.504013 2454.0 252.874832 3237.0 257.418762 3108.0 274.852661 4899.0 290.118561 2681.0 321.098938 345998.0 321.166992 10963.0 321.239807 4361.0 322.106689 14910.0 473.056793 2653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107020 PEPMASS=287.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-methyl-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C14H14N4OS/c1-9-4-3-5-10(6-9)7-20-14-17-11-12(18(14)2)15-8-16-13(11)19/h3-6,8H,7H2,1-2H3,(H,15,16,19) INCHIAUX=RCJKACHYRIHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107020 SCANS=4586 51.023441 3710.0 53.039089 3854.0 60.548599 2428.0 79.054604 37703.0 93.085587 3199.0 95.049217 3614.0 103.05426 31676.0 104.791389 6662.0 105.069839 5995962.0 105.349983 5879.0 106.116966 2673.0 146.097092 4367.0 146.939331 3751.0 168.292557 3372.0 240.910767 4256.0 287.09552 1953124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107021 PEPMASS=309.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-methyl-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C14H14N4OS/c1-9-4-3-5-10(6-9)7-20-14-17-11-12(18(14)2)15-8-16-13(11)19/h3-6,8H,7H2,1-2H3,(H,15,16,19) INCHIAUX=RCJKACHYRIHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107021 SCANS=4587 80.860626 2486.0 82.415627 3654.0 90.435707 2604.0 92.394409 3581.0 105.069794 3915.0 127.012161 16052.0 156.927002 2639.0 158.008163 3362.0 179.05603 9764.0 204.007431 300597.0 309.077484 3723046.0 310.484283 3821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107022 PEPMASS=285.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=9-methyl-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C14H14N4OS/c1-9-4-3-5-10(6-9)7-20-14-17-11-12(18(14)2)15-8-16-13(11)19/h3-6,8H,7H2,1-2H3,(H,15,16,19) INCHIAUX=RCJKACHYRIHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107022 SCANS=4588 64.194283 2464.0 102.785439 2331.0 104.306969 2594.0 108.12397 2220.0 136.230865 3073.0 149.046844 11218.0 164.552521 2840.0 179.00444 3977.0 180.011169 522709.0 216.989761 3269.0 220.982605 2988.0 242.075043 3539.0 244.984665 3409.0 264.991272 4404.0 266.988434 3815.0 285.081665 659143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107023 PEPMASS=311.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22)/b12-5+ INCHIAUX=NJZQPGSNWQZNIH-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107023 SCANS=4589 50.119949 3306.0 51.11768 3390.0 54.473171 4391.0 73.944687 3558.0 79.054283 4554.0 82.38813 5324.0 89.039337 5419.0 94.907173 3625.0 102.046417 3845.0 103.053841 5793.0 105.069832 15647.0 107.060211 44293.0 109.076157 30468.0 118.041161 14678.0 120.056847 22718.0 133.064819 487926.0 135.05545 8467.0 135.080338 107345.0 146.035797 5523.0 149.070724 28740.0 151.086609 333601.0 160.520172 4850.0 160.534149 7708.0 161.059723 9196670.0 161.588379 8754.0 177.06575 108235.0 203.060852 7642.0 203.081589 157290.0 215.351608 4495.0 268.121399 21032.0 269.130676 35642.0 309.689301 4786.0 309.72937 15723.0 311.138641 11590919.0 312.558411 11845.0 312.594147 4453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107024 PEPMASS=333.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22)/b12-5+ INCHIAUX=NJZQPGSNWQZNIH-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107024 SCANS=4590 97.516487 3673.0 110.105553 2982.0 124.964317 3162.0 248.016281 3746.0 318.098053 13928.0 331.514618 3947.0 331.557129 13196.0 333.120605 12140086.0 334.696747 9516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107025 PEPMASS=309.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22)/b12-5+ INCHIAUX=NJZQPGSNWQZNIH-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107025 SCANS=4591 51.919521 3189.0 71.748131 2807.0 72.769753 2949.0 83.704712 3208.0 104.299026 3813.0 104.953712 19246.0 108.021843 3448.0 112.986023 3374.0 117.034737 19046.0 119.050217 5044.0 121.029381 7228.0 123.04525 3160.0 133.030151 4502.0 133.04071 39203.0 145.029648 62896.0 148.064484 50285.0 149.072113 265862.0 159.056183 6266.0 173.071533 5949.0 175.051392 138575.0 201.067551 22262.0 204.989258 18182.0 212.937408 3741.0 224.995728 18759.0 236.07196 22325.0 242.986267 5897.0 245.001358 4422.0 248.979019 7189.0 250.08847 21892.0 251.080383 36058.0 252.090393 18122.0 265.098694 32446.0 266.105164 28052.0 267.114685 52841.0 268.985718 4104.0 279.07785 62959.0 281.129761 11305.0 293.093506 1692270.0 294.101288 66919.0 309.124756 6318678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107026 PEPMASS=355.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22)/b12-5+ INCHIAUX=NJZQPGSNWQZNIH-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107026 SCANS=4592 53.978401 2366.0 73.953773 3211.0 79.855614 2273.0 100.293167 2740.0 145.03009 4125.0 149.072006 32288.0 157.978241 2541.0 160.209305 2498.0 175.051407 14980.0 186.549103 2887.0 201.068787 3765.0 212.111923 2557.0 266.107361 2602.0 267.114685 10243.0 270.981079 3180.0 279.077881 2746.0 293.093231 213773.0 294.101196 5693.0 309.124634 1459244.0 355.173584 2710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107027 PEPMASS=314.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[3-(4-chloro-6,7-dimethoxy-2H-benzo[3,4-d]1,3-dioxolen-5-yl)isoxazol-5-yl]meth an-1-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(Cl)c(-c3cc(CO)on3)c1OC)OCO2 INCHI=InChI=1S/C13H12ClNO6/c1-17-10-8(7-3-6(4-16)21-15-7)9(14)11-13(12(10)18-2)20-5-19-11/h3,16H,4-5H2,1-2H3 INCHIAUX=NSQLRHGFKIZZIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107027 SCANS=4593 53.56567 3533.0 55.01833 18833.0 79.493698 4116.0 83.012756 7913.0 84.9599 7368.0 89.375229 3179.0 91.054237 6830.0 97.027893 4810.0 98.035851 5195.0 98.999611 8276.0 111.959351 3320.0 113.014771 6152.0 114.994957 5129.0 126.994843 6426.0 128.027588 4093.0 129.0103 9092.0 132.044357 7226.0 133.052155 5872.0 138.067078 8433.0 141.009888 25989.0 142.989456 9136.0 143.026382 5799.0 144.020905 16938.0 154.005875 4638.0 156.020889 6551.0 157.005157 26589.0 159.020203 7273.0 162.054535 5474.0 163.039505 4590.0 164.070709 6732.0 166.990189 8080.0 167.033539 3415.0 167.057434 6776.0 168.020508 6730.0 169.00473 7429.0 170.983978 18410.0 171.020996 18840.0 172.999969 6827.0 173.037262 8665.0 177.041199 4433.0 178.049576 7257.0 180.040436 4298.0 181.99939 8046.0 182.04393 7397.0 183.007843 7154.0 184.999451 13702.0 186.007675 21254.0 186.030624 5167.0 189.041794 7854.0 190.050385 14389.0 191.057098 17186.0 192.044632 3766.0 192.064972 24103.0 194.043259 6492.0 195.008224 8558.0 195.065018 21583.0 195.995758 5637.0 196.014801 30316.0 197.000885 36086.0 197.020584 4959.0 197.994492 6008.0 198.030365 7815.0 198.981842 7111.0 199.00206 30590.0 199.018906 12730.0 199.987228 78867.0 200.995407 94847.0 201.030792 9286.0 201.989105 76317.0 202.024628 7609.0 202.997665 5926.0 205.035706 9187.0 206.045029 15604.0 207.051788 4514.0 208.013641 6173.0 208.06041 7114.0 209.995529 18523.0 210.030945 16735.0 210.076233 8367.0 210.957718 7272.0 210.980087 152002.0 211.002609 35041.0 212.011734 14739.0 213.017838 16879.0 214.002289 157628.0 214.02626 103561.0 214.975571 5543.0 215.011398 64137.0 216.020462 274323.0 217.012924 8904.0 217.03569 7395.0 218.043427 27946.0 219.052109 24815.0 220.060699 87905.0 221.067764 24270.0 221.994949 23646.0 222.039215 15220.0 223.002411 23035.0 224.010468 49795.0 225.01828 8268.0 225.98912 108599.0 226.026367 20215.0 226.994675 47494.0 227.981369 8304.0 228.002426 54422.0 228.041504 6773.0 229.025406 143241.0 229.997833 4470.0 230.021713 15951.0 231.005768 4833.0 231.029495 62969.0 232.03714 7715.0 232.059967 5154.0 233.066696 7945.0 234.040939 8000.0 235.047836 7065.0 236.012146 11571.0 236.054596 25290.0 237.018311 98040.0 237.060379 28700.0 237.986938 34441.0 238.026321 35562.0 238.998322 21041.0 240.005081 254956.0 241.013306 2424968.0 241.983109 27693.0 242.02063 43980.0 242.993118 22249.0 244.012329 7455.0 244.03598 60005.0 246.04071 28043.0 247.046402 33230.0 248.055573 44609.0 249.989853 22888.0 250.070602 19333.0 250.997162 16492.0 252.003845 54117.0 252.977737 30299.0 253.013336 250741.0 254.021332 74797.0 255.029022 115989.0 256.00235 19789.0 256.03653 351104.0 257.008118 25209.0 259.000763 5285.0 259.036041 15604.0 260.055603 5775.0 261.061768 15473.0 264.006683 14561.0 264.050049 61984.0 265.013428 158757.0 265.993805 20762.0 266.022949 8939.0 267.005585 5842.0 268.000549 2542295.0 269.017395 7219.0 270.01413 35599.0 278.064392 74464.0 279.073486 140486.0 281.008209 212668.0 281.043091 8299.0 283.024017 41843.0 283.994751 56215.0 284.031403 103056.0 296.032562 49094.0 298.013947 5378.0 299.018677 1027985.0 312.602478 8693.0 314.042084 11352059.0 315.489471 15482.0 330.514923 4970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107028 PEPMASS=336.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[3-(4-chloro-6,7-dimethoxy-2H-benzo[3,4-d]1,3-dioxolen-5-yl)isoxazol-5-yl]meth an-1-ol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(Cl)c(-c3cc(CO)on3)c1OC)OCO2 INCHI=InChI=1S/C13H12ClNO6/c1-17-10-8(7-3-6(4-16)21-15-7)9(14)11-13(12(10)18-2)20-5-19-11/h3,16H,4-5H2,1-2H3 INCHIAUX=NSQLRHGFKIZZIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107028 SCANS=4594 56.965469 2900.0 62.77676 2282.0 65.392174 1938.0 79.29245 2131.0 92.591652 2244.0 172.794205 2953.0 202.080307 2832.0 209.941238 4558.0 209.960739 3023.0 268.882599 2190.0 280.158722 3055.0 295.281311 2605.0 320.99939 25444.0 336.024109 1116639.0 354.033112 16406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107029 PEPMASS=314.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2Z)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(C#N)=Cc1ccc(OC(C)=O)c(OC)c1 INCHI=InChI=1S/C14H13NO5/c1-9(16)20-12-5-4-10(7-13(12)18-2)6-11(8-15)14(17)19-3/h4-7H,1-3H3/b11-6- INCHIAUX=NBVRGELKMHKHPP-WDZFZDKYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107029 SCANS=4595 53.56567 3533.0 55.01833 18833.0 79.493698 4116.0 83.012756 7913.0 84.9599 7368.0 89.375229 3179.0 91.054237 6830.0 97.027893 4810.0 98.035851 5195.0 98.999611 8276.0 111.959351 3320.0 113.014771 6152.0 114.994957 5129.0 126.994843 6426.0 128.027588 4093.0 129.0103 9092.0 132.044357 7226.0 133.052155 5872.0 138.067078 8433.0 141.009888 25989.0 142.989456 9136.0 143.026382 5799.0 144.020905 16938.0 154.005875 4638.0 156.020889 6551.0 157.005157 26589.0 159.020203 7273.0 162.054535 5474.0 163.039505 4590.0 164.070709 6732.0 166.990189 8080.0 167.033539 3415.0 167.057434 6776.0 168.020508 6730.0 169.00473 7429.0 170.983978 18410.0 171.020996 18840.0 172.999969 6827.0 173.037262 8665.0 177.041199 4433.0 178.049576 7257.0 180.040436 4298.0 181.99939 8046.0 182.04393 7397.0 183.007843 7154.0 184.999451 13702.0 186.007675 21254.0 186.030624 5167.0 189.041794 7854.0 190.050385 14389.0 191.057098 17186.0 192.044632 3766.0 192.064972 24103.0 194.043259 6492.0 195.008224 8558.0 195.065018 21583.0 195.995758 5637.0 196.014801 30316.0 197.000885 36086.0 197.020584 4959.0 197.994492 6008.0 198.030365 7815.0 198.981842 7111.0 199.00206 30590.0 199.018906 12730.0 199.987228 78867.0 200.995407 94847.0 201.030792 9286.0 201.989105 76317.0 202.024628 7609.0 202.997665 5926.0 205.035706 9187.0 206.045029 15604.0 207.051788 4514.0 208.013641 6173.0 208.06041 7114.0 209.995529 18523.0 210.030945 16735.0 210.076233 8367.0 210.957718 7272.0 210.980087 152002.0 211.002609 35041.0 212.011734 14739.0 213.017838 16879.0 214.002289 157628.0 214.02626 103561.0 214.975571 5543.0 215.011398 64137.0 216.020462 274323.0 217.012924 8904.0 217.03569 7395.0 218.043427 27946.0 219.052109 24815.0 220.060699 87905.0 221.067764 24270.0 221.994949 23646.0 222.039215 15220.0 223.002411 23035.0 224.010468 49795.0 225.01828 8268.0 225.98912 108599.0 226.026367 20215.0 226.994675 47494.0 227.981369 8304.0 228.002426 54422.0 228.041504 6773.0 229.025406 143241.0 229.997833 4470.0 230.021713 15951.0 231.005768 4833.0 231.029495 62969.0 232.03714 7715.0 232.059967 5154.0 233.066696 7945.0 234.040939 8000.0 235.047836 7065.0 236.012146 11571.0 236.054596 25290.0 237.018311 98040.0 237.060379 28700.0 237.986938 34441.0 238.026321 35562.0 238.998322 21041.0 240.005081 254956.0 241.013306 2424968.0 241.983109 27693.0 242.02063 43980.0 242.993118 22249.0 244.012329 7455.0 244.03598 60005.0 246.04071 28043.0 247.046402 33230.0 248.055573 44609.0 249.989853 22888.0 250.070602 19333.0 250.997162 16492.0 252.003845 54117.0 252.977737 30299.0 253.013336 250741.0 254.021332 74797.0 255.029022 115989.0 256.00235 19789.0 256.03653 351104.0 257.008118 25209.0 259.000763 5285.0 259.036041 15604.0 260.055603 5775.0 261.061768 15473.0 264.006683 14561.0 264.050049 61984.0 265.013428 158757.0 265.993805 20762.0 266.022949 8939.0 267.005585 5842.0 268.000549 2542295.0 269.017395 7219.0 270.01413 35599.0 278.064392 74464.0 279.073486 140486.0 281.008209 212668.0 281.043091 8299.0 283.024017 41843.0 283.994751 56215.0 284.031403 103056.0 296.032562 49094.0 298.013947 5378.0 299.018677 1027985.0 312.602478 8693.0 314.042084 11352059.0 315.489471 15482.0 330.514923 4970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107030 PEPMASS=367.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxy-4-prop-2-enyloxyphenyl)methylene]-3-oxobenzo[b]furan-5-ca rboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OC INCHI=InChI=1S/C21H18O6/c1-4-9-26-17-7-5-13(10-18(17)24-2)11-19-20(22)15-12-14(21(23)25-3)6-8-16(15)27-19/h4-8,10-12H,1,9H2,2-3H3/b19-11+ INCHIAUX=OWYIHNQLFJKFDI-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107030 SCANS=4596 56.32584 3169.0 58.54245 2984.0 66.747276 3688.0 69.033943 6391.0 91.054283 3565.0 94.041382 4630.0 102.046432 12834.0 104.292892 3849.0 107.049156 3476.0 115.054176 61684.0 121.028107 16394.0 122.036201 54235.0 129.069611 19022.0 130.041367 22295.0 131.049011 6834.0 134.036148 4821.0 135.043976 17779.0 137.059723 38028.0 143.049133 185031.0 144.056519 17567.0 147.043869 6459.0 147.080307 5578.0 148.051468 7121.0 149.060059 5837.0 151.038635 7435.0 157.064743 17166.0 159.044113 15238.0 160.051956 21983.0 161.059891 7524.0 163.039474 3803.0 163.07489 12287.0 165.018356 12939.0 171.080002 3874.0 173.023651 12380.0 175.075256 201683.0 179.033829 205116.0 184.076004 4136.0 189.054672 5853.0 189.089844 3810.0 191.033966 6973.0 193.049271 14550.0 196.036591 57904.0 202.076187 4126.0 205.048798 48946.0 210.749985 4115.0 217.048599 14842.0 219.080872 12681.0 220.088486 11855.0 220.654709 3915.0 221.05957 47818.0 229.049896 5692.0 235.073715 3618.0 237.057358 4026.0 243.065918 5982.0 247.075882 30359.0 248.047531 5562.0 248.08345 32814.0 249.054214 100525.0 252.077179 28630.0 253.049606 3385.0 258.068176 4910.0 263.070404 16367.0 263.104187 6595.0 264.077698 3874.0 265.049866 15349.0 265.087036 4249.0 266.056335 32872.0 267.064789 26461.0 275.070007 37605.0 276.077423 18086.0 277.048737 11627.0 279.064911 782494.0 280.072571 409212.0 283.06015 21186.0 285.053864 5051.0 289.08606 17600.0 291.064697 4094.0 291.099243 4397.0 292.073792 31570.0 293.047302 9755.0 293.080963 22320.0 294.051605 13473.0 295.059052 45658.0 297.075226 146321.0 298.081299 17376.0 303.064697 34665.0 307.059479 196375.0 307.09671 198591.0 308.067444 1011265.0 309.073608 29801.0 311.054718 32120.0 311.092072 11604.0 312.060425 4945.0 313.069305 7620.0 317.080872 51683.0 321.07489 5041.0 325.069641 103638.0 325.108368 5849.0 326.077606 600560.0 327.087463 4789.0 334.083038 4482.0 335.090637 314217.0 337.070465 6201.0 339.123169 45003.0 349.104004 30399.0 352.094238 21591.0 365.21106 3658.0 367.117218 4035797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107031 PEPMASS=366.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxy-4-prop-2-enyloxyphenyl)methylene]-3-oxobenzo[b]furan-5-ca rboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OC INCHI=InChI=1S/C21H18O6/c1-4-9-26-17-7-5-13(10-18(17)24-2)11-19-20(22)15-12-14(21(23)25-3)6-8-16(15)27-19/h4-8,10-12H,1,9H2,2-3H3/b19-11+ INCHIAUX=OWYIHNQLFJKFDI-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107031 SCANS=4597 52.36203 2456.0 55.725979 2803.0 58.19809 2094.0 66.740402 3851.0 85.179207 2793.0 102.524193 2791.0 104.284157 2595.0 118.388962 2815.0 144.135834 2325.0 147.043457 4434.0 166.23996 2852.0 179.033859 40165.0 182.072571 3061.0 184.562607 2715.0 188.078934 2515.0 197.095856 2948.0 203.260605 3034.0 208.38945 12418.0 210.065933 3280.0 229.921204 2547.0 237.053696 13674.0 241.084747 4258.0 251.069778 15325.0 265.04892 5753.0 266.060364 3073.0 269.079956 10363.0 279.065186 19355.0 282.052063 15760.0 294.051178 24079.0 295.059753 20617.0 297.075348 178096.0 307.064026 3072.0 308.06546 2597.0 310.047913 10593.0 310.841095 2582.0 325.070312 970828.0 334.081543 3813.0 335.089752 2651.0 340.279053 2349.0 366.111755 215656.0 367.120117 19005.0 383.759827 3000.0 465.634094 2746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107032 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[N-(4-methylphenyl)carbamoyl]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=OHHAQFFMXQEGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107032 SCANS=4598 50.477261 2339.0 53.737801 2793.0 55.018341 21324.0 68.99102 2338.0 71.013344 5770.0 85.92981 10721.0 92.397308 2391.0 99.008652 971609.0 101.924744 19208.0 104.306587 2477.0 106.066109 234259.0 157.862961 25848.0 160.076736 36425.0 160.842316 4998.0 161.849792 12989.0 162.092453 1119732.0 177.94014 2854.0 188.07164 407185.0 205.860718 4392.0 206.082153 778043.0 308.466766 2845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107033 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[N-(4-methylphenyl)carbamoyl]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=OHHAQFFMXQEGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107033 SCANS=4599 55.018211 53916.0 55.020802 3078.0 56.83498 2535.0 57.328659 3195.0 58.416111 3187.0 73.028763 49594.0 84.959801 114367.0 91.053886 37817.0 93.056923 23562.0 101.023239 718446.0 102.970108 12752.0 106.064934 39701.0 107.073273 4887.0 108.080673 2817734.0 112.038544 3663.0 118.673073 3377.0 119.033943 5490.0 119.085762 3502.0 120.080467 24086.0 125.985863 48578.0 130.06485 12587.0 134.059845 174469.0 134.096115 17527.0 143.996643 54269.0 144.080765 33550.0 157.992523 3722.0 162.007782 4191.0 162.091095 612543.0 167.012878 4106.0 184.969025 21203.0 189.406357 5037.0 190.085938 7464938.0 190.769302 6060.0 208.09639 226171.0 380.602142 3695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107034 PEPMASS=190.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[N-(4-methylphenyl)carbamoyl]propanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=OHHAQFFMXQEGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107034 SCANS=4600 55.01527 6354.0 55.018291 172196.0 57.125019 2888.0 58.84108 3481.0 65.038849 10502.0 73.028572 3345.0 79.054123 4139.0 87.008957 3187.0 91.054131 136309.0 106.065018 400546.0 107.072639 5377.0 108.080658 1027628.0 109.06469 21850.0 112.03923 5877.0 117.069817 23558.0 118.065437 6503.0 119.060211 5578.0 119.085701 24722.0 120.080681 138133.0 130.065018 55321.0 132.080505 3980.0 134.059891 1093578.0 134.096176 161378.0 144.080566 232014.0 149.04425 3468.0 152.07045 15383.0 162.091125 2233691.0 166.943192 5976.0 166.981415 7008.0 167.05603 5642.0 172.075806 5532.0 189.408646 12417.0 190.085938 9508859.0 190.76738 7006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107035 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[N-(4-methylphenyl)carbamoyl]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=OHHAQFFMXQEGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107035 SCANS=4601 55.01862 3140.0 80.124924 2316.0 89.555023 2680.0 99.008614 170276.0 104.224579 3010.0 104.820839 2691.0 106.065849 41592.0 154.974274 3201.0 160.076782 4154.0 162.092468 191234.0 188.071716 84939.0 188.089294 4987.0 206.08223 1156700.0 215.671661 3271.0 239.109634 2813.0 262.365021 3039.0 390.098328 3360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107036 PEPMASS=187.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Psoralen CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc3ccoc3cc2o1 INCHI=InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H INCHIAUX=ZCCUUQDIBDJBTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107036 SCANS=4602 55.934811 28707.0 66.367279 3650.0 83.085693 15230.0 88.021523 63003.0 89.03875 3568.0 90.948013 5688.0 92.069389 4385.0 105.9347 22015.0 115.054123 995574.0 116.951393 6814.0 117.960419 4269.0 118.94249 5784.0 118.967621 7197.0 123.945213 7813.0 128.950775 21276.0 131.049011 1116274.0 134.961899 7415.0 143.049026 1774619.0 143.53183 8527.0 146.961334 9197.0 148.979156 4958.0 152.535858 4358.0 154.957169 14498.0 159.043945 300901.0 163.939941 41311.0 163.963989 16910.0 181.949036 30676.0 186.030197 12539.0 187.038696 23605836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107037 PEPMASS=220.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trans-Zeatin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCNc1nc[nH]c2ncnc1-2)CO INCHI=InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ INCHIAUX=UZKQTCBAMSWPJD-FARCUNLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107037 SCANS=4603 57.07045 83590.0 67.054649 193333.0 78.560493 11748.0 78.978653 13549.0 82.514389 13005.0 85.065071 108728.0 89.939842 73242.0 90.94809 27707.0 91.28212 13224.0 92.115891 13676.0 94.065231 24961.0 109.051086 18275.0 119.035347 84306.0 121.05143 16761.0 134.956451 31860.0 135.066559 52011.0 136.061829 22722822.0 137.04567 57564.0 148.061691 3732135.0 149.279755 14944.0 150.951187 64768.0 157.948822 14627.0 159.066071 201089.0 173.08136 49604.0 175.098145 128583.0 178.945724 228436.0 185.082108 1383491.0 187.085083 51412.0 196.955505 134721.0 202.108627 6756073.0 205.610809 14337.0 220.119171 26437252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107038 PEPMASS=218.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trans-Zeatin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCNc1nc[nH]c2ncnc1-2)CO INCHI=InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ INCHIAUX=UZKQTCBAMSWPJD-FARCUNLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107038 SCANS=4604 82.393448 7382.0 87.168823 6600.0 92.025238 82057.0 102.354736 6439.0 106.028793 13367.0 107.036423 105642.0 117.021423 36111.0 119.27272 8023.0 132.031784 35834.0 133.03952 2557939.0 133.939758 9794.0 134.047333 9374536.0 136.200424 7801.0 144.032166 57240.0 146.047012 129127.0 148.063217 28175.0 158.047913 63336.0 160.062897 78000.0 172.063004 51383.0 173.068863 12976.0 173.08374 43761.0 184.062485 14886.0 186.079117 111438.0 187.086395 48571.0 187.948196 7902.0 188.094391 3354556.0 190.10997 26974.0 198.079544 9705.0 200.094467 4567698.0 210.953903 16954.0 216.089355 118743.0 218.104919 17746604.0 218.949829 9353.0 219.076614 17000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107039 PEPMASS=242.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trans-Zeatin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCNc1nc[nH]c2ncnc1-2)CO INCHI=InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ INCHIAUX=UZKQTCBAMSWPJD-FARCUNLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107039 SCANS=4605 58.98423 2953.0 73.935951 2692.0 82.379593 2743.0 84.954247 4236.0 84.959862 78650.0 85.229027 2392.0 85.963303 11608.0 98.931709 2469.0 102.970032 3907.0 134.918869 2969.0 136.177063 2798.0 158.044006 25312.0 162.973419 70984.0 163.976776 75753.0 170.043716 2794.0 180.984146 118498.0 181.326294 2442.0 181.987122 147740.0 198.995132 11183.0 199.997787 12822.0 205.002228 3433.0 224.092377 8712.0 242.100998 2346237.0 260.111755 10012.0 282.834503 2419.0 283.129211 3113.0 289.593353 2518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107040 PEPMASS=264.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trans-Zeatin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCNc1nc[nH]c2ncnc1-2)CO INCHI=InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ INCHIAUX=UZKQTCBAMSWPJD-FARCUNLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107040 SCANS=4606 61.39423 1789.0 73.943291 2008.0 77.599403 2241.0 81.996773 2086.0 92.365067 1953.0 104.272057 3075.0 123.322533 1998.0 136.190475 2599.0 138.257614 2426.0 157.949829 2199.0 187.313889 2248.0 189.332214 2536.0 210.717514 3710.0 218.104324 18072.0 261.890991 3279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107041 PEPMASS=363.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-3-7-15(8-4-13)11-26-20-23-17-18(21-12-22-19(17)25)24(20)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=HZXUEWPTAWEJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107041 SCANS=4607 53.03907 7153.0 70.111633 3138.0 70.830772 2778.0 79.05468 24369.0 82.394974 3742.0 90.9767 5203.0 103.054314 18851.0 105.069847 3029225.0 114.285294 2959.0 118.654846 3193.0 209.209808 13116.0 226.949341 4036.0 247.041122 2985.0 259.064392 326952.0 262.018951 4036.0 268.632812 2934.0 271.062195 3683.0 290.015411 12487.0 311.271637 2945.0 363.04776 499226.0 363.126526 1960043.0 363.211761 70408.0 381.108826 3257.0 598.108582 3300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107042 PEPMASS=385.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-3-7-15(8-4-13)11-26-20-23-17-18(21-12-22-19(17)25)24(20)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=HZXUEWPTAWEJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107042 SCANS=4608 84.932007 2924.0 92.652237 2430.0 105.069847 76729.0 108.170082 2617.0 118.637733 3404.0 127.012077 6184.0 279.030396 112499.0 280.038239 256294.0 281.046173 35660.0 305.375763 2715.0 333.034637 4111.0 364.555267 43780.0 365.057312 6304.0 383.160004 3455.0 385.027802 284158.0 385.108673 3128394.0 387.073975 4603.0 624.046143 4104.0 642.05542 21646.0 657.391174 3373.0 660.061768 3011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107043 PEPMASS=361.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-3-7-15(8-4-13)11-26-20-23-17-18(21-12-22-19(17)25)24(20)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=HZXUEWPTAWEJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107043 SCANS=4609 57.974949 12620.0 65.453346 2258.0 68.106468 2187.0 68.994911 4826.0 84.649193 2324.0 97.212997 2888.0 104.295769 2579.0 104.302917 3644.0 112.985542 24219.0 118.991982 3052.0 127.412567 2315.0 130.992325 2878.0 146.98703 13032.0 155.060699 15411.0 185.417938 3041.0 196.983902 4348.0 197.059052 9589.0 225.077896 79049.0 230.693115 3108.0 254.986115 11025.0 255.034744 28674.0 256.042328 729621.0 266.987762 5390.0 292.982422 15107.0 294.980347 3413.0 320.978058 11059.0 340.983459 14863.0 360.976044 63450.0 361.112915 590231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107044 PEPMASS=175.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-Dimethylchromone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(C)c(=O)c2c1 INCHI=InChI=1S/C11H10O2/c1-7-3-4-10-9(5-7)11(12)8(2)6-13-10/h3-6H,1-2H3 INCHIAUX=CNWMARIMEBTYMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107044 SCANS=4610 52.100021 2388.0 63.20916 2241.0 72.274902 2687.0 72.93782 2937.0 84.960007 25767.0 88.022034 24390.0 91.054466 32393.0 92.899918 19197.0 92.949669 12952.0 99.986076 2505.0 109.065536 3177.0 119.085632 11659.0 129.070038 6009.0 130.032211 14208.0 131.085358 6633.0 133.927994 39076.0 136.204483 2565.0 141.958496 4765.0 151.938416 80480.0 157.065842 4593.0 159.969269 5742.0 160.051559 3184.0 162.606644 2807.0 169.949417 3267.0 173.061249 3307.0 174.476471 5287.0 174.954956 16021.0 175.075577 6226820.0 175.677704 6339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107045 PEPMASS=368.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-on e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H17N5O2S/c1-10-13(21-17(25-10)12-7-5-4-6-8-12)9-26-18-22-14-15(23(18)3)19-11(2)20-16(14)24/h4-8H,9H2,1-3H3,(H,19,20,24) INCHIAUX=UQRZCMPZYZLOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107045 SCANS=4611 52.285591 2772.0 66.734901 3611.0 69.033913 42548.0 69.282707 3126.0 83.171402 3290.0 104.049316 473332.0 104.273849 3734.0 104.679237 3366.0 105.033501 12669.0 126.617111 3047.0 146.746063 3011.0 155.930328 3456.0 171.493347 4111.0 172.075439 6340217.0 197.048904 383782.0 213.101395 15025.0 216.493469 2949.0 232.132248 6826.0 368.116913 2175109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107046 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-on e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H17N5O2S/c1-10-13(21-17(25-10)12-7-5-4-6-8-12)9-26-18-22-14-15(23(18)3)19-11(2)20-16(14)24/h4-8H,9H2,1-3H3,(H,19,20,24) INCHIAUX=UQRZCMPZYZLOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107046 SCANS=4612 58.63509 2927.0 73.087547 2795.0 81.345779 2939.0 82.395111 2775.0 83.265427 2705.0 104.0494 33000.0 126.690331 2938.0 172.075409 227462.0 185.387024 3118.0 218.004135 4257.0 218.022858 220917.0 219.030716 348691.0 390.098572 2972287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107047 PEPMASS=366.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-on e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H17N5O2S/c1-10-13(21-17(25-10)12-7-5-4-6-8-12)9-26-18-22-14-15(23(18)3)19-11(2)20-16(14)24/h4-8H,9H2,1-3H3,(H,19,20,24) INCHIAUX=UQRZCMPZYZLOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107047 SCANS=4613 51.563259 2057.0 51.64595 2302.0 59.945591 2545.0 60.54195 2021.0 70.329948 2430.0 82.064629 2292.0 85.963699 2390.0 92.381569 3144.0 103.919998 5689.0 112.065643 2355.0 168.071381 2496.0 174.956131 14504.0 179.936508 3944.0 184.699738 2887.0 193.019913 3683.0 194.02681 300399.0 195.034592 133089.0 229.913818 3414.0 235.927094 5338.0 239.899216 2408.0 252.257294 2332.0 297.900879 17540.0 330.097076 2522.0 366.103638 321330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107048 PEPMASS=389.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-carbazol-9-ylpropyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCCn2c3ccccc3c3ccccc32)c1 INCHI=InChI=1S/C24H24N2O3/c1-28-18-14-17(15-19(16-18)29-2)24(27)25-12-7-13-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,25,27) INCHIAUX=NHCDNSNVHDZGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107048 SCANS=4614 51.74131 3172.0 53.038731 3622.0 60.43803 3316.0 73.967117 3283.0 79.054642 5171.0 82.415993 3417.0 84.263969 2706.0 92.026199 2861.0 104.307533 4608.0 109.064903 6955.0 122.036346 45746.0 125.059753 12075.0 136.23848 4101.0 137.059799 13209.0 147.390305 3686.0 151.075531 20080.0 155.070251 342345.0 158.010117 3884.0 165.054703 3029432.0 178.087662 3881.0 180.081543 14220.0 194.080368 3595.0 207.088547 3990.0 222.112427 3878845.0 250.632401 3762.0 353.456207 3467.0 389.185577 1690200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107049 PEPMASS=411.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-carbazol-9-ylpropyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCCn2c3ccccc3c3ccccc32)c1 INCHI=InChI=1S/C24H24N2O3/c1-28-18-14-17(15-19(16-18)29-2)24(27)25-12-7-13-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,25,27) INCHIAUX=NHCDNSNVHDZGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107049 SCANS=4615 54.345428 2590.0 63.166161 2601.0 66.758293 3059.0 82.477814 3538.0 92.395538 4068.0 133.115952 3148.0 158.007095 2925.0 163.52739 2796.0 190.356934 2686.0 361.340088 2849.0 396.143524 4907.0 411.167542 3364615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107050 PEPMASS=433.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-carbazol-9-ylpropyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCCn2c3ccccc3c3ccccc32)c1 INCHI=InChI=1S/C24H24N2O3/c1-28-18-14-17(15-19(16-18)29-2)24(27)25-12-7-13-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,25,27) INCHIAUX=NHCDNSNVHDZGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107050 SCANS=4616 50.411152 2573.0 81.717056 2797.0 90.862061 2437.0 92.430618 3657.0 112.985657 9196.0 118.722488 2514.0 166.066116 53173.0 208.116623 14948.0 209.669006 2578.0 216.049942 2452.0 246.395187 2475.0 304.986633 2518.0 328.975891 3099.0 366.978882 10476.0 372.974396 4443.0 387.171753 125929.0 391.886047 2357.0 392.977844 4968.0 412.985626 5736.0 432.981812 49131.0 433.119385 5672.0 433.180176 4025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107051 PEPMASS=423.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-carbazol-9-ylpropyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCCn2c3ccccc3c3ccccc32)c1 INCHI=InChI=1S/C24H24N2O3/c1-28-18-14-17(15-19(16-18)29-2)24(27)25-12-7-13-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,25,27) INCHIAUX=NHCDNSNVHDZGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107051 SCANS=4617 57.389519 2516.0 68.643517 3057.0 92.431862 3340.0 101.637459 2617.0 104.342789 2255.0 192.988388 2968.0 266.985992 9430.0 267.128418 2509.0 292.986267 4035.0 316.982483 17023.0 358.975922 3301.0 382.973938 17193.0 402.979095 25622.0 409.987213 2462.0 422.984619 44835.0 423.14856 18221.0 424.622375 2520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107052 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H INCHIAUX=SHGLJXBLXNNCTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107052 SCANS=4618 66.728249 3693.0 104.26786 2834.0 118.633034 3198.0 119.049072 13860.0 121.028267 18557.0 165.069702 2731.0 177.071365 4360.0 196.029831 5347.0 215.918976 5964.0 238.060928 6094.0 238.114807 6239.0 239.069931 10253794.0 240.029053 11839.0 351.875366 3189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107053 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H INCHIAUX=SHGLJXBLXNNCTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107053 SCANS=4619 82.399933 3112.0 83.993553 2731.0 117.034576 821282.0 130.905441 2460.0 151.006821 2829.0 183.965698 3072.0 193.066269 12592.0 209.061539 11353.0 236.102814 4285.0 237.055893 4124020.0 251.723633 2888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107054 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H INCHIAUX=SHGLJXBLXNNCTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107054 SCANS=4620 57.16362 1905.0 62.776581 1972.0 64.231003 1947.0 101.002777 8413.0 114.015823 2536.0 148.329773 2054.0 152.78035 1944.0 157.931839 2475.0 192.961487 10085.0 193.968735 4318.0 212.332916 2331.0 219.950729 2323.0 236.983185 2360.0 237.909042 17545.0 237.958359 16782.0 237.984802 13797.0 238.449539 2384.0 261.05188 256524.0 261.105042 6685.0 261.131226 37666.0 279.061127 2489.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107055 PEPMASS=475.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H INCHIAUX=SHGLJXBLXNNCTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107055 SCANS=4621 53.21497 2441.0 71.079033 2602.0 82.393578 3566.0 92.371819 2743.0 235.830032 2909.0 237.05603 12667.0 406.848389 3320.0 446.82608 2377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107056 PEPMASS=172.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107056 SCANS=4622 52.24231 199034.0 58.029308 483778.0 73.948463 226945.0 76.170738 206421.0 80.7966 199259.0 92.371208 251674.0 110.289467 191984.0 118.874969 209746.0 128.108185 3741955.0 130.087418 126453744.0 147.395111 219800.0 154.324234 217495.0 172.098099 31379374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107057 PEPMASS=174.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107057 SCANS=4623 60.0452 154187.0 72.045189 170923.0 72.049919 87678.0 82.008217 88123.0 82.376778 99914.0 86.09713 51573108.0 88.905922 92686.0 93.519302 86697.0 104.256149 98915.0 111.786057 98909.0 117.075607 97209.0 128.107254 13811992.0 132.102158 17822756.0 156.101837 552545.0 174.055008 504441.0 174.111923 186763.0 183.885162 98482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107058 PEPMASS=196.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107058 SCANS=4624 53.162239 13123.0 54.234371 12973.0 66.726067 11300.0 67.798622 13358.0 83.930397 13280.0 104.262688 15263.0 125.390747 13498.0 145.747665 15185.0 196.094528 2347935.0 200.224625 15287.0 211.277161 12404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107059 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107059 SCANS=4625 52.547298 20098.0 55.670719 20416.0 56.965549 37557.0 60.045238 32519.0 62.249161 22538.0 69.070511 23618.0 72.045219 32284.0 86.097076 14283178.0 92.359947 22245.0 128.107208 1623171.0 131.203842 24565.0 206.06958 32443.0 211.63501 30566.0 224.080521 34338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107060 PEPMASS=345.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107060 SCANS=4626 52.52425 5466.0 72.682152 4868.0 78.27462 5538.0 89.901649 5173.0 92.371696 7307.0 94.352798 5714.0 104.27681 5828.0 128.10849 6387.0 130.087372 286109.0 136.198212 7054.0 172.098221 1048071.0 209.84137 24544.0 221.018188 6247.0 303.424713 8072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107061 PEPMASS=418.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methylbenzoxazol-7-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl} carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2cccc(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c2o1 INCHI=InChI=1S/C21H18F3N3O3/c1-11-14(16-10-13(30-21(22,23)24)6-7-17(16)26-11)8-9-25-20(28)15-4-3-5-18-19(15)29-12(2)27-18/h3-7,10,26H,8-9H2,1-2H3,(H,25,28) INCHIAUX=QFOCXUHMQGMIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107061 SCANS=4627 62.723671 15276.0 66.755814 18719.0 70.06546 28241.0 74.515121 18333.0 79.342873 34454.0 79.347 20668.0 83.07267 25126.0 84.080971 71360.0 94.06498 22453.0 113.034286 69074.0 132.04393 45237.0 138.994614 19056.0 160.039246 2532405.0 167.055984 122886.0 168.964661 2780974.0 177.06572 97027.0 178.120911 315638.0 180.063965 599135.0 181.035202 297882.0 181.059143 717909.0 193.071915 1049769.0 193.106873 91371.0 194.065933 38498.0 194.081421 29957.0 194.967499 29382.0 203.081116 125098.0 205.108109 32362.0 206.080566 72489.0 206.116089 919426.0 207.074509 214425.0 209.990555 34085.0 220.082397 1478237.0 221.090164 112464.0 223.970398 25511.0 224.128113 138399.0 227.058029 36483.0 232.094727 97476.0 234.097977 923927.0 237.001358 305411.0 242.07843 10500355.0 248.113617 1417361.0 249.121658 50718168.0 250.143616 95518.0 262.128204 72138.0 264.997559 151337.0 289.133698 98301.0 308.002502 241733.0 332.138641 127621.0 347.086395 103776.0 361.063049 35455.0 375.079132 43753.0 415.868927 138230.0 418.086182 82984888.0 418.136627 3544150.0 420.310577 122504.0 463.146698 35067.0 838.078369 22224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107062 PEPMASS=416.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methylbenzoxazol-7-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl} carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2cccc(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c2o1 INCHI=InChI=1S/C21H18F3N3O3/c1-11-14(16-10-13(30-21(22,23)24)6-7-17(16)26-11)8-9-25-20(28)15-4-3-5-18-19(15)29-12(2)27-18/h3-7,10,26H,8-9H2,1-2H3,(H,25,28) INCHIAUX=QFOCXUHMQGMIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107062 SCANS=4628 56.841671 2694.0 73.729492 3739.0 73.974091 2783.0 76.257477 2285.0 84.990463 38796.0 108.88868 2977.0 113.366249 2532.0 132.045593 38122.0 175.051331 85090.0 194.333618 2958.0 214.048477 5862.0 240.063889 4311.0 247.106659 9698.0 254.696289 2782.0 416.123108 2171881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107063 PEPMASS=440.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methylbenzoxazol-7-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl} carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2cccc(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c2o1 INCHI=InChI=1S/C21H18F3N3O3/c1-11-14(16-10-13(30-21(22,23)24)6-7-17(16)26-11)8-9-25-20(28)15-4-3-5-18-19(15)29-12(2)27-18/h3-7,10,26H,8-9H2,1-2H3,(H,25,28) INCHIAUX=QFOCXUHMQGMIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107063 SCANS=4629 61.7505 2660.0 82.419891 3591.0 83.193497 2944.0 92.402763 4362.0 104.315361 4146.0 159.909088 3018.0 187.67009 3014.0 208.951859 11806.0 213.524612 3197.0 271.103668 323310.0 312.129974 4007.0 374.120758 3251.0 399.059357 53370.0 440.120087 5340094.0 481.087585 11742.0 481.153961 4761.0 684.460999 3794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107064 PEPMASS=462.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methylbenzoxazol-7-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl} carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2cccc(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c2o1 INCHI=InChI=1S/C21H18F3N3O3/c1-11-14(16-10-13(30-21(22,23)24)6-7-17(16)26-11)8-9-25-20(28)15-4-3-5-18-19(15)29-12(2)27-18/h3-7,10,26H,8-9H2,1-2H3,(H,25,28) INCHIAUX=QFOCXUHMQGMIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107064 SCANS=4630 54.447418 2120.0 55.21249 2165.0 66.27697 2463.0 74.227699 2449.0 87.890541 2574.0 90.00573 2349.0 99.012459 2184.0 127.957848 2578.0 175.051071 16231.0 208.141663 2720.0 248.115875 22931.0 416.12262 309401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107065 PEPMASS=243.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Lapachone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O INCHI=InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 INCHIAUX=QZPQTZZNNJUOLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107065 SCANS=4631 55.26461 2725.0 57.070259 3508.0 64.21666 2864.0 65.297127 2967.0 81.07016 41156.0 85.448624 3079.0 104.279343 3719.0 105.033783 6225.0 122.519608 3265.0 133.028381 68736.0 139.772369 3331.0 145.065018 5370.0 147.044098 4658.0 149.023849 4810.0 153.069717 6357.0 155.037354 3224.0 155.04863 24911.0 155.085464 12441.0 157.064758 27125.0 159.044113 213120.0 163.039154 13416.0 169.100952 5744.0 173.059708 57268.0 175.040955 4563.0 179.08519 33842.0 181.064697 75876.0 181.099289 4054.0 183.044067 259679.0 183.080368 209689.0 185.060074 33383.0 187.03894 3129529.0 197.061432 6219.0 197.096222 114664.0 199.075439 64792.0 200.047012 4538.0 201.054596 629239.0 201.090485 35196.0 205.049377 82437.0 207.080139 45302.0 210.066803 16407.0 213.091385 26136.0 214.062454 15690.0 215.071198 7302.0 215.106018 27936.0 219.065216 5543.0 225.090927 1086907.0 228.080353 24151.0 238.01532 3276.0 243.101425 7929975.0 298.841461 3472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107066 PEPMASS=265.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Lapachone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O INCHI=InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 INCHIAUX=QZPQTZZNNJUOLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107066 SCANS=4632 51.488491 12247.0 57.553089 11900.0 88.660332 12584.0 88.746429 11792.0 126.243217 13777.0 168.070969 13752.0 184.105331 14000.0 209.020996 21919168.0 227.031677 225483.0 250.047836 115724.0 265.083405 30355820.0 283.092834 135795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107067 PEPMASS=357.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1ODT5K CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1 INCHI=InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19-,21-,22+/m0/s1 INCHIAUX=CYSHNJQMYORNJI-BLKABHOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107067 SCANS=4633 56.066601 2116.0 73.967613 2772.0 93.034317 65701.0 95.013527 2204.0 114.483932 2103.0 134.9021 2152.0 136.016022 36642.0 136.232025 2780.0 137.023972 179555.0 149.09697 3367.0 181.660507 2795.0 219.176392 18348.0 231.218582 2654.0 267.027588 2638.0 357.206909 648799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107068 PEPMASS=341.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1ODT5K CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1 INCHI=InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19-,21-,22+/m0/s1 INCHIAUX=CYSHNJQMYORNJI-BLKABHOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107068 SCANS=4634 57.070309 2598.0 67.054787 4718.0 68.768272 2231.0 68.796562 2604.0 69.070282 21637.0 70.075539 2313.0 75.026367 6135.0 79.054703 3870.0 81.070213 67720.0 83.085983 4557.0 91.054321 15018.0 93.036629 15263.0 93.069832 19813.0 95.08567 86774.0 97.101013 11004.0 105.069908 237437.0 107.085533 29332.0 109.101334 70029.0 111.116524 3632.0 117.187149 3181.0 119.085541 245429.0 121.028412 664623.0 121.101082 36697.0 123.116753 290095.0 133.101166 71741.0 135.116638 12728.0 136.207535 2300.0 136.376678 2545.0 137.133026 2925.0 147.116867 145228.0 156.195496 2950.0 161.132431 52158.0 175.14798 44664.0 203.179367 737550.0 252.5439 2704.0 323.275482 20608.0 341.210693 321061.0 341.287567 14251.0 341.397125 20993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107069 PEPMASS=381.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1ODT5K CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1 INCHI=InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19-,21-,22+/m0/s1 INCHIAUX=CYSHNJQMYORNJI-BLKABHOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107069 SCANS=4635 57.511761 2951.0 57.820709 2584.0 69.524567 2856.0 71.049294 3723.0 81.069908 12089.0 93.069862 6585.0 95.085403 12139.0 105.06974 12939.0 107.085503 13309.0 109.101082 19017.0 119.085197 21651.0 121.101242 3706.0 123.116524 12611.0 132.10672 3080.0 133.100662 3870.0 135.116867 10260.0 147.116516 22457.0 149.132629 32921.0 161.020828 263614.0 161.130234 3180.0 179.031006 3783.0 183.891312 3245.0 203.179306 13452.0 221.189575 5292.0 235.574173 2875.0 243.171585 192068.0 249.59024 3176.0 291.773865 2950.0 381.203278 3807487.0 381.279999 114067.0 381.280762 111782.0 399.21347 16463.0 402.742432 3132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107070 PEPMASS=715.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1ODT5K CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1 INCHI=InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19-,21-,22+/m0/s1 INCHIAUX=CYSHNJQMYORNJI-BLKABHOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107070 SCANS=4636 51.04092 2749.0 56.080669 2713.0 65.666428 2600.0 77.103256 2723.0 87.908897 2679.0 93.034698 5723.0 136.228287 3624.0 137.024277 38323.0 253.634079 3151.0 357.20697 332282.0 417.210541 3265.0 631.26062 3676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107071 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-7-13(8-6-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=DJQWPYGHOMCTHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107071 SCANS=4637 64.55307 4773.0 69.033661 27947.0 73.952187 3483.0 75.386642 3903.0 91.054466 5390.0 102.980713 3712.0 117.069878 8585.0 118.064957 1240042.0 119.049538 8512.0 119.661598 4131.0 157.969421 4876.0 171.067307 5370.0 185.431305 6533.0 186.091095 14934916.0 186.753235 4551.0 197.048889 281742.0 227.117676 55280.0 246.148499 8385.0 322.772522 3704.0 382.132385 4500505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107072 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-7-13(8-6-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=DJQWPYGHOMCTHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107072 SCANS=4638 53.20274 2819.0 74.121689 2831.0 92.371017 3165.0 104.278893 3689.0 118.065033 110538.0 122.919693 2718.0 186.091141 810177.0 218.022995 256587.0 219.030884 659149.0 232.32016 3020.0 246.737259 3374.0 259.312408 3136.0 389.091003 4266.0 404.114441 4932648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107073 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-7-13(8-6-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=DJQWPYGHOMCTHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107073 SCANS=4639 52.187389 2813.0 60.538891 2547.0 90.016937 2642.0 104.290787 3010.0 116.052498 2413.0 174.955673 4571.0 175.959457 4968.0 177.686142 2430.0 194.02626 186381.0 195.034103 85665.0 302.240814 3265.0 380.118408 219473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107074 PEPMASS=302.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-4-methylthiobutanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15) INCHIAUX=WURIPAYKVUIDHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107074 SCANS=4640 59.744011 2878.0 63.079449 2421.0 63.961979 66752.0 72.304024 2275.0 73.958527 2278.0 79.88002 2255.0 86.029877 2398.0 92.379143 3034.0 92.385132 2901.0 104.290718 3163.0 107.050232 11148.0 121.177887 2540.0 155.017258 1389031.0 170.028152 171393.0 179.598022 2559.0 196.044693 19101.0 254.049179 64194.0 254.077255 3821.0 302.052673 1404683.0 312.553528 2776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107075 PEPMASS=304.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-4-methylthiobutanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15) INCHIAUX=WURIPAYKVUIDHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107075 SCANS=4641 55.018349 4778.0 56.04995 266606.0 59.167591 2737.0 61.011089 1150450.0 65.038971 23502.0 67.054543 13386.0 85.029472 3376.0 86.097267 2532.0 87.026207 2694.0 90.31955 3152.0 91.054031 27683.0 102.037003 22985.0 102.054771 19951.0 104.052757 493781.0 104.714546 2665.0 109.064507 18534.0 119.060387 24409.0 133.031525 30056.0 139.021378 5254.0 148.042664 3186.0 155.0159 133067.0 208.881912 4302.0 210.05806 129991.0 210.080902 5196.0 212.140366 3593.0 226.892212 11785.0 233.441803 2455.0 254.041641 3356.0 256.062103 9257.0 258.061279 1674077.0 280.867401 20391.0 303.74527 2735.0 303.885193 3898.0 304.06427 25503.0 311.602692 2993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107076 PEPMASS=326.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-4-methylthiobutanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15) INCHIAUX=WURIPAYKVUIDHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107076 SCANS=4642 50.737499 2581.0 67.944366 2496.0 73.952362 2887.0 90.701462 2806.0 94.365021 2567.0 95.851669 2436.0 103.684319 2702.0 118.754601 2777.0 122.302856 2912.0 144.355133 2825.0 187.766525 2965.0 278.045013 10359.0 310.348267 2599.0 324.532257 3559.0 326.048584 3910264.0 344.057434 9884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107077 PEPMASS=605.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-4-methylthiobutanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15) INCHIAUX=WURIPAYKVUIDHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107077 SCANS=4643 50.225891 2894.0 59.057732 3043.0 63.96191 17324.0 70.649147 2553.0 71.267639 2657.0 79.6269 2719.0 92.389328 3312.0 136.228119 3113.0 145.726898 2853.0 152.184372 3239.0 153.164688 2988.0 155.017212 472745.0 170.028091 57992.0 196.04335 11931.0 228.404877 2890.0 252.421753 3216.0 254.049347 18040.0 302.052704 1063193.0 529.193787 3202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107078 PEPMASS=485.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth oxyphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C27H36N2O6/c1-32-20-10-8-19(9-11-20)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)18-15-22(33-2)26(35-4)23(16-18)34-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VZZQGYIEVFTSFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107078 SCANS=4644 55.982052 3874.0 56.049931 464873.0 57.541382 3613.0 60.25563 4359.0 67.054626 113473.0 73.952293 4158.0 76.704651 3843.0 79.054001 16573.0 81.06987 22423.0 82.400482 4834.0 84.044678 44652.0 90.655571 3628.0 91.053841 24825.0 91.746208 3696.0 93.069427 6730.0 107.085342 48768.0 109.101112 68751.0 110.05986 9487.0 119.085403 126393.0 124.075607 854003.0 134.059616 8321.0 136.075623 2858416.0 148.111755 6071.0 149.321472 3885.0 150.091171 303837.0 154.061295 27378.0 163.085144 4838.0 164.070435 36047.0 166.06218 47365.0 167.070374 36121.0 169.085709 34397.0 175.087189 35789.0 177.07782 76740.0 181.082565 892917.0 181.098358 314307.0 189.101273 25841.0 190.084061 5507.0 192.077377 8821.0 193.096985 2192697.0 195.101227 17939.0 197.080643 26912.0 204.078049 9037.0 205.086304 6684.0 205.121414 15852.0 207.112839 1845119.0 208.096817 60296.0 219.101425 39180.0 221.115631 6512.0 228.113846 6932.0 229.12175 5006.0 230.129257 21344.0 231.101791 5539.0 233.117218 34915.0 243.13736 26302.0 244.145309 98890.0 245.115036 5130.0 256.145874 50642.0 260.13974 7433.0 261.148346 93155.0 270.147278 15050.0 272.138214 7034.0 273.147064 16129.0 274.142731 5212.0 275.163513 309946.0 279.158295 23444.0 284.163177 27471.0 285.172333 58306.0 286.142273 6526.0 287.163574 291557.0 288.158478 16713.0 293.173645 18134.0 299.175079 14999.0 302.173859 16729.0 305.176117 9661.0 316.190094 214665.0 334.200287 72682.0 359.159149 186476.0 410.991241 4484.0 452.23288 4710.0 467.253204 2298959.0 485.263855 8305011.0 488.038086 4638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107079 PEPMASS=529.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth oxyphenyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C27H36N2O6/c1-32-20-10-8-19(9-11-20)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)18-15-22(33-2)26(35-4)23(16-18)34-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VZZQGYIEVFTSFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107079 SCANS=4645 73.961884 2671.0 80.480423 2536.0 82.02964 2962.0 107.037354 13639.0 109.097092 2446.0 113.514664 2755.0 122.061699 2911.0 134.024765 29491.0 190.074539 10560.0 205.098877 26596.0 306.414368 2793.0 355.515167 2926.0 483.249695 213733.0 529.250244 36545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107080 PEPMASS=507.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth oxyphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C27H36N2O6/c1-32-20-10-8-19(9-11-20)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)18-15-22(33-2)26(35-4)23(16-18)34-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VZZQGYIEVFTSFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107080 SCANS=4646 53.947819 2620.0 78.910011 2901.0 92.376213 3834.0 106.294342 2669.0 136.414734 3037.0 189.05397 3893.0 215.081024 3042.0 328.792114 3507.0 489.238037 31248.0 492.225555 5244.0 507.246155 3347955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107081 PEPMASS=519.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth oxyphenyl)acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C27H36N2O6/c1-32-20-10-8-19(9-11-20)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)18-15-22(33-2)26(35-4)23(16-18)34-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VZZQGYIEVFTSFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107081 SCANS=4647 52.3512 2631.0 57.400219 2249.0 60.22646 2449.0 66.014717 2382.0 81.674423 2477.0 104.299957 3063.0 126.516899 2189.0 141.981766 2626.0 208.225967 10974.0 240.670258 2662.0 262.445618 3230.0 298.035309 2972.0 444.82785 3704.0 454.644562 2455.0 519.225098 53539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107082 PEPMASS=278.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(1H-1,2,3-triazol-5-ylthio)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1cnn[nH]1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C12H11N3O3S/c16-9(7-19-12-6-13-15-14-12)8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5-6H,3-4,7H2,(H,13,14,15) INCHIAUX=LHCSEROEGNNAEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107082 SCANS=4648 50.716591 2728.0 58.995541 25406.0 62.0065 12906.0 66.741707 2777.0 70.02932 2564.0 71.882729 2719.0 71.990768 11020.0 73.952316 3435.0 86.006111 143611.0 104.285851 3604.0 114.00148 10275.0 114.012047 308482.0 119.03701 4813.0 121.010628 4018.0 132.022583 168629.0 137.005356 3077.0 137.058823 4522.0 137.340775 3066.0 142.006989 1372770.0 148.039795 3829.0 149.005722 27747.0 149.05986 55336.0 154.015457 3112.0 157.974838 3316.0 161.059647 236571.0 162.054947 11279.0 163.038849 715587.0 164.07074 10442.0 165.000809 26520.0 175.045441 5256.0 175.062729 165248.0 176.069931 5145.0 177.078674 14493.0 178.062866 11398.0 179.016571 4841.0 181.031433 11102.0 188.070343 43253.0 189.054184 3578.0 189.078659 11614.0 190.086273 3326.0 192.024109 39037.0 193.031815 192617.0 204.06543 344263.0 205.031448 92033.0 206.080719 13366.0 207.034668 6699.0 208.041855 31590.0 213.922577 30010.0 216.064819 15288.0 217.073715 39195.0 220.042816 17185.0 221.029144 4332.0 221.049454 23885.0 222.058548 27099.0 231.932175 10741.0 232.042694 68641.0 233.026886 18716.0 236.937973 4475.0 250.052917 76331.0 278.059052 1344094.0 285.349548 2882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107083 PEPMASS=276.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(1H-1,2,3-triazol-5-ylthio)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1cnn[nH]1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C12H11N3O3S/c16-9(7-19-12-6-13-15-14-12)8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5-6H,3-4,7H2,(H,13,14,15) INCHIAUX=LHCSEROEGNNAEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107083 SCANS=4649 57.975151 5041.0 60.53735 2796.0 61.33168 2344.0 65.549538 2200.0 66.009338 54523.0 66.745003 2161.0 68.025047 824339.0 70.983276 4073.0 73.954529 2134.0 92.701927 2296.0 98.989632 271826.0 153.001846 3078.0 177.055664 13956.0 177.997253 3663.0 179.017242 11540.0 180.996552 76483.0 181.033783 10430.0 181.897263 8618.0 202.051392 5865.0 207.930679 9480.0 209.027786 234832.0 221.027466 4017.0 229.873154 8955.0 240.679367 2531.0 276.044708 454043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107084 PEPMASS=300.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(1H-1,2,3-triazol-5-ylthio)ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1cnn[nH]1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C12H11N3O3S/c16-9(7-19-12-6-13-15-14-12)8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5-6H,3-4,7H2,(H,13,14,15) INCHIAUX=LHCSEROEGNNAEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107084 SCANS=4650 54.632309 2217.0 59.589859 2524.0 64.01606 3246.0 69.242607 2733.0 91.694382 2439.0 93.972389 30574.0 111.982773 810697.0 136.207443 3242.0 138.677094 2724.0 161.059723 70238.0 163.038849 4279.0 200.0439 15610.0 201.052994 19995.0 215.380234 2747.0 232.034973 30227.0 272.034821 33171.0 276.899292 4687.0 300.041016 2514366.0 301.392029 2730.0 341.065735 12036.0 449.821808 2650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107085 PEPMASS=553.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(1H-1,2,3-triazol-5-ylthio)ethan-1-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1cnn[nH]1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C12H11N3O3S/c16-9(7-19-12-6-13-15-14-12)8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5-6H,3-4,7H2,(H,13,14,15) INCHIAUX=LHCSEROEGNNAEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107085 SCANS=4651 50.678951 2882.0 66.009232 6124.0 68.025017 104693.0 73.954552 2765.0 92.378288 3929.0 95.330307 2846.0 98.989517 33073.0 107.38636 2818.0 180.995758 3771.0 195.614624 2942.0 209.027634 34524.0 266.692047 2915.0 276.044861 339510.0 362.806915 2991.0 479.685028 3374.0 484.841919 2836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107086 PEPMASS=278.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-thienylmethyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2cccs2)c1 INCHI=InChI=1S/C14H15NO3S/c1-17-11-6-10(7-12(8-11)18-2)14(16)15-9-13-4-3-5-19-13/h3-8H,9H2,1-2H3,(H,15,16) INCHIAUX=KHYZTWGLKIAWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107086 SCANS=4652 50.82777 2412.0 53.039341 3444.0 68.651703 2804.0 73.953056 3063.0 77.599533 2901.0 81.973129 2934.0 82.393204 2624.0 97.010773 1863307.0 121.064796 4368.0 121.249748 2529.0 122.036537 5746.0 132.135666 3562.0 136.21167 2771.0 150.027161 3208.0 151.075363 1141032.0 151.410599 3256.0 155.070282 59418.0 165.054657 2235962.0 175.798904 2888.0 182.724442 2488.0 183.912277 3011.0 194.081146 531749.0 213.922409 21481.0 220.933167 3043.0 227.182953 2793.0 231.933563 4266.0 236.938629 11415.0 257.639557 4087.0 278.084686 178768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107087 PEPMASS=300.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-thienylmethyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2cccs2)c1 INCHI=InChI=1S/C14H15NO3S/c1-17-11-6-10(7-12(8-11)18-2)14(16)15-9-13-4-3-5-19-13/h3-8H,9H2,1-2H3,(H,15,16) INCHIAUX=KHYZTWGLKIAWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107087 SCANS=4653 54.832241 2278.0 66.741463 2568.0 80.10569 2392.0 82.399712 2713.0 87.540154 2343.0 97.010712 5703.0 104.284378 2780.0 156.445969 2640.0 173.481262 2278.0 197.889664 3124.0 212.294586 2905.0 276.898254 2767.0 300.066223 1805281.0 318.075531 11470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107088 PEPMASS=312.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-thienylmethyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2cccs2)c1 INCHI=InChI=1S/C14H15NO3S/c1-17-11-6-10(7-12(8-11)18-2)14(16)15-9-13-4-3-5-19-13/h3-8H,9H2,1-2H3,(H,15,16) INCHIAUX=KHYZTWGLKIAWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107088 SCANS=4654 58.48682 2121.0 64.714432 2550.0 82.417313 2167.0 92.391747 3602.0 174.956573 8337.0 175.959717 13426.0 208.395798 5993.0 290.792938 2360.0 312.1745 2643.0 378.104797 2400.0 533.322937 2282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107089 PEPMASS=424.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4ccc(C)c(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-19-5-4-17(2)21(25)13-19/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=RSBBEKUUSRJZBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107089 SCANS=4655 50.407261 3822.0 56.049961 130708.0 58.06559 118314.0 68.049858 4495.0 69.044853 5746.0 70.065483 807805.0 72.044769 18717.0 72.081146 121529.0 81.045151 4142.0 82.052757 62447.0 82.065033 7025.0 84.068336 5185.0 84.081337 4412.0 85.076248 31326.0 92.380463 4890.0 96.068192 7605.0 96.828903 5206.0 97.076057 4618117.0 98.083832 78967.0 99.091743 92933.0 104.284142 3998.0 111.09166 65828.0 112.099419 5706.0 129.777435 3934.0 134.693253 3875.0 145.064636 68972.0 152.086716 5930.0 159.08046 7010.0 161.060349 7168.0 173.059402 25058.0 175.075531 24225.0 186.091324 49669.0 187.0755 16329.0 200.070084 4355.0 200.107758 7073.0 209.108536 7679.0 214.085892 101194.0 216.102142 60332.0 226.086487 22576.0 228.101547 144918.0 240.101028 5864.0 242.117188 3660.0 243.148758 19452.0 245.128433 7608.0 249.127686 6925.0 256.120605 35488.0 258.136017 6825.0 271.143646 3862949.0 396.210388 4674.0 400.06604 3871.0 421.949768 11993.0 424.202362 11735494.0 426.474121 8250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107090 PEPMASS=446.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4ccc(C)c(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-19-5-4-17(2)21(25)13-19/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=RSBBEKUUSRJZBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107090 SCANS=4656 86.153107 2942.0 88.191711 2694.0 104.284851 3217.0 105.372414 2951.0 112.978043 2959.0 118.651451 2863.0 139.452087 3259.0 153.170807 3466.0 223.967316 3528.0 244.059525 3262.0 272.117523 7778.0 446.184509 7264515.0 487.209137 5783.0 588.441833 3495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107091 PEPMASS=468.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4ccc(C)c(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-19-5-4-17(2)21(25)13-19/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=RSBBEKUUSRJZBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107091 SCANS=4657 61.809078 2558.0 104.299477 3839.0 118.663986 2737.0 124.057037 24793.0 181.07782 10408.0 187.960052 2444.0 191.603729 2598.0 207.093307 3244.0 209.110275 12414.0 216.103317 3470.0 250.136124 11937.0 269.130768 3512.0 271.145081 11852.0 422.189362 250991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107092 PEPMASS=422.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4ccc(C)c(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-19-5-4-17(2)21(25)13-19/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=RSBBEKUUSRJZBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107092 SCANS=4658 53.55106 2420.0 57.944489 2697.0 82.029602 28993.0 85.634712 3066.0 87.856689 2970.0 92.094116 3106.0 104.297157 3754.0 118.665367 3614.0 124.056793 327043.0 131.050034 12366.0 143.967743 2843.0 145.066055 5971.0 159.045319 5559.0 161.060913 5633.0 164.052597 4998.0 171.045273 4627.0 171.081924 4394.0 172.076553 39069.0 173.060257 37302.0 181.07814 132352.0 185.048737 4773.0 187.063232 32283.0 188.071594 30412.0 200.071579 30803.0 200.1073 3641.0 205.0784 13659.0 207.094116 40630.0 209.10965 149824.0 214.087692 45520.0 216.102615 43068.0 220.660446 3512.0 221.110641 4785.0 224.120468 23199.0 234.10437 5689.0 240.090851 3661.0 241.09819 4464.0 248.120514 14885.0 250.135941 132422.0 255.115723 6505.0 269.129456 36344.0 271.145599 87111.0 297.125 19427.0 364.742065 2952.0 422.189331 2647614.0 445.818329 3447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107093 PEPMASS=503.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]cyclohexy l}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2CCCCC2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H34N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h11-14,17-18H,7-10H2,1-6H3,(H,27,29)(H,28,30) INCHIAUX=BSCUNUROVIZVIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107093 SCANS=4659 53.039021 3775.0 56.04985 28587.0 66.793022 3322.0 73.954826 4788.0 79.054451 42451.0 81.033813 6578.0 81.07003 90078.0 81.545181 3966.0 95.049263 3666.0 96.056976 5827.0 98.096413 691382.0 109.064819 24108.0 111.080002 7399.0 113.022659 7173.0 117.435371 3341.0 122.036232 20184.0 124.051453 24040.0 128.046356 20943.0 137.023514 4736.0 139.075241 94572.0 141.0177 21533.0 143.070419 4616.0 152.046463 96365.0 154.062271 23059.0 155.995117 3816.0 156.041611 64462.0 169.085907 66735.0 170.05574 4370.0 180.042023 6817.0 184.036316 5778.0 185.080429 16539.0 194.081497 6086.0 195.064957 5573620.0 212.0914 57858.0 243.78006 3585.0 245.127213 30531.0 250.259064 3713.0 258.137054 4747.0 261.122711 16167.0 276.146301 8724.0 291.169617 2395315.0 292.153442 439719.0 335.160248 37472.0 451.163971 3854.0 460.887115 3636.0 464.999542 3872.0 485.226501 21907.0 488.215759 5616.0 501.545197 3684.0 503.237671 3237457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107094 PEPMASS=547.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]cyclohexy l}carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2CCCCC2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H34N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h11-14,17-18H,7-10H2,1-6H3,(H,27,29)(H,28,30) INCHIAUX=BSCUNUROVIZVIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107094 SCANS=4660 61.361259 2514.0 78.891296 2524.0 89.390778 2563.0 92.391586 2803.0 104.292976 2807.0 104.300781 4632.0 109.968819 2869.0 128.527954 2542.0 136.229248 3189.0 136.676254 2706.0 153.019226 6021.0 179.071381 11832.0 196.061234 14322.0 206.897064 3738.0 208.66803 2663.0 209.474884 11910.0 210.076935 89386.0 246.113403 13495.0 275.116974 4734.0 303.244019 3784.0 471.176453 12564.0 501.224457 1041051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107095 PEPMASS=525.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]cyclohexy l}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2CCCCC2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H34N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h11-14,17-18H,7-10H2,1-6H3,(H,27,29)(H,28,30) INCHIAUX=BSCUNUROVIZVIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107095 SCANS=4661 53.88213 3402.0 62.109531 3575.0 68.934837 4255.0 69.943771 3658.0 77.951752 3402.0 92.377571 3624.0 104.288879 3172.0 134.908112 3094.0 157.972382 3350.0 162.652603 3410.0 184.013596 4852.0 201.015656 4520.0 220.63884 3283.0 309.670532 4602.0 331.161163 6296.0 417.178894 20065.0 435.189209 4152.0 449.168182 13188.0 463.184387 31087.0 467.176849 3739.0 481.192749 13871.0 491.178101 28392.0 495.173279 45737.0 509.190125 48566.0 510.199615 18959.0 525.220032 6611083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107096 PEPMASS=501.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]cyclohexy l}carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2CCCCC2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H34N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h11-14,17-18H,7-10H2,1-6H3,(H,27,29)(H,28,30) INCHIAUX=BSCUNUROVIZVIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107096 SCANS=4662 50.473911 3508.0 56.30426 3039.0 67.615257 3071.0 82.40873 3853.0 104.29924 3702.0 137.024124 6270.0 138.032028 4263.0 139.039459 3703.0 140.872437 3284.0 153.019531 38407.0 153.05545 14810.0 163.35257 3768.0 168.043716 4474.0 176.572052 3254.0 178.051239 4991.0 179.071228 167393.0 181.038239 44636.0 195.053665 37580.0 196.061676 108030.0 207.104568 3582.0 208.061188 11486.0 210.07724 495486.0 222.077759 22169.0 232.096649 15063.0 245.069672 4379.0 246.087814 5043.0 246.113937 71027.0 248.092072 12921.0 260.092468 19324.0 261.100433 3883.0 261.663116 3417.0 262.108582 3641.0 274.108673 8041.0 275.11618 33206.0 275.931793 3174.0 276.124054 16192.0 279.11203 3519.0 290.138794 59142.0 291.134369 16874.0 305.817139 3191.0 333.144775 17741.0 456.154816 24585.0 471.175659 69431.0 486.200317 68512.0 501.224701 5904196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107097 PEPMASS=458.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethyl-4-[(4-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methyl}piperaziny l)methyl]chromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(C)cc5)oc4C)CC3)c2c1 INCHI=InChI=1S/C28H31N3O3/c1-4-21-7-10-26-24(15-21)23(16-27(32)34-26)17-30-11-13-31(14-12-30)18-25-20(3)33-28(29-25)22-8-5-19(2)6-9-22/h5-10,15-16H,4,11-14,17-18H2,1-3H3 INCHIAUX=ULAZJDQQOJEKRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107097 SCANS=4663 50.950459 3631.0 60.52581 3729.0 69.03389 39849.0 83.060608 47270.0 84.068336 9466.0 85.076347 8906.0 91.054916 7707.0 97.075981 5141.0 104.270447 4139.0 117.069969 18652.0 118.065071 1590125.0 119.049454 34668.0 182.01561 5995.0 186.091278 17279390.0 188.105927 37523.0 189.091858 5289.0 194.081726 63426.0 227.118195 59936.0 230.118362 19584.0 246.148712 19257.0 262.106995 391568.0 271.142456 50581.0 273.159271 600099.0 341.184601 18563.0 372.161377 7499.0 458.243225 8508759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107098 PEPMASS=480.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethyl-4-[(4-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methyl}piperaziny l)methyl]chromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(C)cc5)oc4C)CC3)c2c1 INCHI=InChI=1S/C28H31N3O3/c1-4-21-7-10-26-24(15-21)23(16-27(32)34-26)17-30-11-13-31(14-12-30)18-25-20(3)33-28(29-25)22-8-5-19(2)6-9-22/h5-10,15-16H,4,11-14,17-18H2,1-3H3 INCHIAUX=ULAZJDQQOJEKRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107098 SCANS=4664 50.363178 2560.0 55.061359 2665.0 72.827621 2930.0 82.384819 2732.0 103.374336 2532.0 136.190048 3590.0 219.031601 3695.0 262.107422 11262.0 292.141266 24233.0 309.668427 3200.0 480.225525 3762745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107099 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4',7-Trihydroxyisoflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107099 SCANS=4665 52.946201 2886.0 68.850029 3237.0 91.018593 5095.0 92.121513 2766.0 92.375671 3639.0 106.460243 2801.0 115.17009 2786.0 133.029297 19488.0 135.008759 33386.0 149.024109 3401.0 153.019073 5490.0 157.967728 3604.0 161.024506 11974.0 169.066345 13354.0 172.886246 12962.0 183.044464 4917.0 185.060211 3509.0 195.04541 13807.0 196.052872 6918.0 197.061005 75131.0 199.039642 20459.0 200.881119 64324.0 201.056412 5983.0 211.040619 13834.0 213.055923 279603.0 223.040054 18909.0 224.047989 16574.0 225.055542 52858.0 226.027344 66399.0 227.035507 17284.0 239.035645 14575.0 240.041107 28268.0 241.050964 573213.0 251.034622 18026.0 252.043304 18171.0 255.753952 3534.0 267.029266 26932.0 267.892883 3722.0 268.039368 25507.0 269.045807 8977871.0 270.20694 4851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107100 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4',7-Trihydroxyisoflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107100 SCANS=4666 54.397968 3104.0 58.33424 2874.0 70.020447 2775.0 70.62307 2885.0 72.192909 2768.0 81.033478 2770.0 84.41909 3018.0 91.791359 2465.0 105.033493 4973.0 133.028259 4518.0 133.819122 3361.0 135.043533 6286.0 136.199188 3582.0 137.023331 229073.0 141.070007 5072.0 149.023239 6731.0 161.023407 37238.0 169.064941 25409.0 173.060242 4172.0 181.064056 28767.0 183.044235 6978.0 187.075821 28020.0 189.052994 4510.0 193.050888 3949.0 197.059433 56222.0 201.05394 27832.0 209.05928 5013.0 210.950485 10930.0 211.396759 3381.0 215.07016 230157.0 225.054352 211962.0 236.385422 4904.0 243.064606 60051.0 245.390259 11932.0 247.893845 13255.0 253.019272 5107.0 253.049454 152705.0 256.897888 4347.0 269.910309 4787.0 271.059784 7396581.0 272.216309 3966.0 288.925201 5026.0 290.635895 3505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107101 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4',7-Trihydroxyisoflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107101 SCANS=4667 57.229759 2496.0 71.898842 2629.0 75.530746 2638.0 81.018806 3458.0 82.398918 2948.0 92.373787 3651.0 104.284691 3392.0 126.942528 3006.0 204.931458 2880.0 232.929016 28748.0 250.938461 18580.0 262.990112 3642.0 293.041687 5439055.0 311.052155 59513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107102 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4',7-Trihydroxyisoflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107102 SCANS=4668 50.539501 2631.0 60.53973 2765.0 64.335571 2346.0 82.400436 2797.0 90.965523 2741.0 104.285027 2891.0 118.654747 3758.0 136.213257 3270.0 161.871536 3035.0 165.335602 2853.0 196.111877 2691.0 197.060684 3560.0 210.052048 6347.0 213.055634 5110.0 241.026871 2866.0 241.050781 24734.0 264.863586 3329.0 269.045715 1218664.0 303.425171 3483.0 475.098145 3074.0 521.48291 3059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107103 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,5-dimethylphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydro purin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-6-11(2)13(7-10)18-22-14(12(3)26-18)8-27-19-23-15-16(24(19)4)20-9-21-17(15)25/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=OGNQOWNBNTWYJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107103 SCANS=4669 57.619511 3948.0 64.32299 3852.0 65.356644 3660.0 69.033752 18032.0 82.39035 4067.0 89.588181 3440.0 93.130814 3684.0 117.057297 15800.0 118.641243 4169.0 132.080612 1378640.0 133.063705 5420.0 157.087784 6308.0 183.032974 17916.0 185.083511 5026.0 200.106659 17686268.0 208.75058 16760.0 241.132172 47665.0 260.16098 7828.0 293.289673 4055.0 382.132263 3382728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107104 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,5-dimethylphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydro purin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-6-11(2)13(7-10)18-22-14(12(3)26-18)8-27-19-23-15-16(24(19)4)20-9-21-17(15)25/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=OGNQOWNBNTWYJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107104 SCANS=4670 66.685493 2623.0 71.989609 3368.0 77.331306 2844.0 87.628281 2830.0 101.697807 2810.0 103.925293 2892.0 132.080551 169120.0 200.106674 1420227.0 204.007126 52430.0 205.015091 303010.0 281.027069 3120.0 404.114227 4040693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107105 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,5-dimethylphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydro purin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-6-11(2)13(7-10)18-22-14(12(3)26-18)8-27-19-23-15-16(24(19)4)20-9-21-17(15)25/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=OGNQOWNBNTWYJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107105 SCANS=4671 60.537121 2869.0 66.003349 2329.0 89.810097 2175.0 112.262466 2811.0 112.98484 2541.0 144.311844 2460.0 149.047058 13410.0 172.570221 2410.0 174.955933 4047.0 175.95929 3312.0 179.003525 4971.0 180.011307 662848.0 181.01915 84900.0 209.219238 2458.0 243.947266 3037.0 380.118835 270660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107106 PEPMASS=425.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-m ethylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O INCHI=InChI=1S/C25H32N2O4/c1-17-6-9-19(10-7-17)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)18-8-11-21(28)22(15-18)31-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29) INCHIAUX=OOBKXEZQNMWNQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107106 SCANS=4672 56.049931 813015.0 67.054573 193103.0 75.92733 4305.0 79.054527 8993.0 81.070107 51240.0 84.044472 108258.0 91.053932 48299.0 93.069817 18116.0 95.086273 4798.0 104.296349 4475.0 107.085411 48323.0 108.08065 1493069.0 109.064873 11886.0 109.101097 162221.0 110.059998 5708.0 111.114418 5121.0 111.891937 4265.0 118.065262 8982.0 119.085457 98654.0 120.080673 4892027.0 120.423363 5225.0 122.095329 5209.0 125.059433 9672.0 129.069855 6733.0 131.04866 56041.0 134.096268 718697.0 135.103897 5900.0 136.111969 135533.0 137.05957 1186682.0 143.048584 21253.0 146.095337 8083.0 147.091095 6693.0 148.051453 9858.0 148.075607 55296.0 151.075317 37537.0 153.054047 64810.0 157.064606 60749.0 159.091812 36884.0 161.058426 8364.0 163.059601 7124.0 163.075104 223616.0 164.07045 161871.0 165.102081 1599145.0 171.080048 19112.0 171.116364 82234.0 173.107361 47778.0 174.091599 5790.0 175.074753 74456.0 177.102036 4293604.0 179.721741 5016.0 183.080154 7902.0 183.116791 8578.0 185.095871 61764.0 187.074402 34780.0 189.090622 102511.0 191.117615 4192262.0 192.064255 6608.0 199.111542 230725.0 201.090927 5513.0 211.110214 49108.0 215.107178 6654.0 217.121689 24537.0 229.122116 21664.0 230.117401 5597.0 231.137573 507421.0 240.136932 8822.0 243.13739 314443.0 244.133347 11574.0 248.163834 29746.0 257.13974 18239.0 258.149139 24904.0 259.156494 31829.0 271.179962 310257.0 272.163818 500051.0 283.179504 23602.0 290.174042 169579.0 299.138184 338398.0 300.159943 7244.0 301.191132 10691.0 407.232025 4450196.0 422.9711 7204.0 425.24234 15173019.0 427.52655 7103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107107 PEPMASS=469.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-m ethylphenyl)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O INCHI=InChI=1S/C25H32N2O4/c1-17-6-9-19(10-7-17)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)18-8-11-21(28)22(15-18)31-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29) INCHIAUX=OOBKXEZQNMWNQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107107 SCANS=4673 52.51054 2540.0 66.755653 2680.0 78.291328 2342.0 80.211403 2438.0 104.30571 2870.0 106.066147 5613.0 108.021843 4590.0 118.118874 2448.0 123.04509 26670.0 148.113693 11207.0 163.087845 420654.0 175.088943 3134.0 218.424957 2952.0 244.110748 14485.0 248.33342 3629.0 259.134003 115837.0 281.165771 25384.0 299.176636 54409.0 423.229553 689361.0 453.628265 3177.0 469.234192 13302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107108 PEPMASS=423.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-m ethylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O INCHI=InChI=1S/C25H32N2O4/c1-17-6-9-19(10-7-17)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)18-8-11-21(28)22(15-18)31-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29) INCHIAUX=OOBKXEZQNMWNQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107108 SCANS=4674 55.304031 2913.0 57.892689 3304.0 61.931862 2832.0 73.967484 3409.0 73.971802 3400.0 80.687622 3308.0 92.399338 3085.0 106.066261 158039.0 108.021652 51748.0 109.064972 3148.0 123.045181 215779.0 123.081657 4338.0 148.052887 7481.0 148.113205 77583.0 149.059631 4295.0 161.060455 4051.0 163.087708 3448947.0 175.08812 29395.0 185.434341 3624.0 232.111404 12042.0 243.102753 3895.0 244.110397 159506.0 245.610641 3001.0 247.133774 17232.0 259.133942 1021577.0 281.165985 153073.0 281.200897 4759.0 299.176544 516229.0 316.154541 3610.0 347.670471 3478.0 423.229401 1950076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107109 PEPMASS=447.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-m ethylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O INCHI=InChI=1S/C25H32N2O4/c1-17-6-9-19(10-7-17)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)18-8-11-21(28)22(15-18)31-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29) INCHIAUX=OOBKXEZQNMWNQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107109 SCANS=4675 75.588219 2538.0 82.410469 3098.0 92.388786 3338.0 99.550194 3173.0 304.460236 3230.0 429.211975 27325.0 447.224579 2851207.0 467.932495 3073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107110 PEPMASS=414.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-14-16(24(19)2)20-9-21-17(14)25)22-18(28-10)11-6-5-7-13(26-3)15(11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=RJVYGERHTAVYQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107110 SCANS=4676 66.73835 3417.0 70.273163 3293.0 73.946114 2798.0 80.547852 3112.0 82.121101 3308.0 91.426514 2728.0 103.053772 5311.0 104.0494 3944.0 105.069649 4784.0 111.477074 3249.0 118.644539 3293.0 130.064896 5203.0 131.048676 5223.0 135.079926 22121.0 137.059677 50080.0 144.080917 4126.0 149.047302 4658.0 157.052155 11278.0 158.060181 42652.0 161.059814 12706.0 162.067505 57836.0 163.075027 13332.0 164.070343 132858.0 172.075851 12922.0 187.733765 3128.0 188.07016 5579.0 189.07843 5295.0 190.086258 86305.0 200.069473 4641.0 202.086227 5590.0 217.07283 35602.0 218.08165 12852.0 231.186234 4280.0 232.096634 3700464.0 273.122375 4941.0 414.122498 994966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107111 PEPMASS=436.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-14-16(24(19)2)20-9-21-17(14)25)22-18(28-10)11-6-5-7-13(26-3)15(11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=RJVYGERHTAVYQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107111 SCANS=4677 50.618061 4318.0 77.160599 3028.0 110.469658 3527.0 118.641937 3552.0 131.048889 3136.0 135.000916 2880.0 135.012695 3062.0 135.080338 7418.0 137.059692 25404.0 157.95929 3551.0 158.059998 25964.0 161.059418 5188.0 162.067444 29353.0 163.075226 3403.0 164.07048 60122.0 186.052338 4926.0 190.086426 54759.0 200.07045 3725.0 204.007797 61617.0 205.015381 431965.0 210.052155 5206.0 217.072891 63290.0 232.096695 1266019.0 238.047333 16109.0 239.055191 26553.0 240.062317 48345.0 301.732941 4183.0 337.845673 3392.0 378.062073 41724.0 392.078247 14793.0 406.05777 63365.0 420.073273 20497.0 421.080566 141206.0 433.759583 4407.0 436.104492 4852935.0 438.470856 4247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107112 PEPMASS=412.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-14-16(24(19)2)20-9-21-17(14)25)22-18(28-10)11-6-5-7-13(26-3)15(11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=RJVYGERHTAVYQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107112 SCANS=4678 65.479088 2389.0 67.578407 2306.0 70.414207 2360.0 92.382607 2872.0 95.635788 2749.0 149.046906 16081.0 179.003342 16087.0 180.011185 632625.0 181.018799 49332.0 195.034912 32352.0 214.449905 2468.0 332.907959 2505.0 412.108612 145783.0 425.009796 3018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107113 PEPMASS=345.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-ca rboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3 INCHIAUX=BWIORMZTMCRQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107113 SCANS=4679 66.737587 2214.0 92.369957 2981.0 107.645607 2636.0 134.09642 2623.0 204.064423 4567.0 208.663422 2597.0 232.060043 28428.0 238.034775 2803.0 253.060364 9024.0 271.071686 10887.0 272.052155 4357.0 281.054993 9851.0 299.027191 5613.0 299.065613 169082.0 313.115051 2719.0 317.076233 3468.0 345.107361 347676.0 366.115387 2979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107114 PEPMASS=343.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-ca rboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3 INCHIAUX=BWIORMZTMCRQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107114 SCANS=4680 53.326271 2197.0 60.542431 2011.0 62.360352 2105.0 64.540901 2107.0 65.998154 79101.0 71.168968 2313.0 71.843842 2294.0 86.642174 2316.0 104.291367 3924.0 112.040413 378205.0 118.581093 2270.0 136.213165 2363.0 141.019577 20122.0 175.929337 2227.0 202.678543 2241.0 206.898148 4809.0 215.082382 2456.0 274.885162 3851.0 287.578918 2943.0 343.094666 8225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107115 PEPMASS=367.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-ca rboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3 INCHIAUX=BWIORMZTMCRQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107115 SCANS=4681 50.831039 2400.0 58.694881 2617.0 62.544571 2316.0 65.871498 1935.0 67.148651 2102.0 80.063789 2677.0 92.363037 2750.0 101.130058 2427.0 312.974426 2933.0 321.048035 43344.0 367.089478 332356.0 375.2789 3018.0 385.101227 13899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107116 PEPMASS=389.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-ca rboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3 INCHIAUX=BWIORMZTMCRQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107116 SCANS=4682 65.998459 2826.0 79.112343 2187.0 84.646683 2515.0 92.368683 2723.0 112.040604 24411.0 118.643913 2427.0 131.675171 2141.0 174.955841 2640.0 195.650818 2457.0 224.411758 2315.0 254.099274 2629.0 265.420227 2355.0 343.093872 3061.0 357.812775 2566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107117 PEPMASS=346.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-sulfamoylphenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-24(22,23)16-7-5-15(6-8-16)19-17(21)12-20-10-9-13-3-1-2-4-14(13)11-20/h1-8H,9-12H2,(H,19,21)(H2,18,22,23) INCHIAUX=KMCSXFINGGBOFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107117 SCANS=4683 62.651272 3535.0 67.487419 3069.0 69.710739 3307.0 85.275093 3994.0 91.054207 18123.0 104.289886 4345.0 105.069763 36506.0 115.053757 3814.0 117.069633 44852.0 119.085289 50643.0 129.069458 15804.0 131.073166 36003.0 134.096802 4295.0 144.080902 21700.0 145.641357 4373.0 146.096268 6568712.0 146.553589 4550.0 157.973587 4411.0 185.037888 112690.0 194.388565 4059.0 225.0336 7918.0 234.722275 3560.0 242.058716 27468.0 266.143158 16435.0 343.178833 4597.0 346.121368 7179569.0 348.344391 3756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107118 PEPMASS=344.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-sulfamoylphenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-24(22,23)16-7-5-15(6-8-16)19-17(21)12-20-10-9-13-3-1-2-4-14(13)11-20/h1-8H,9-12H2,(H,19,21)(H2,18,22,23) INCHIAUX=KMCSXFINGGBOFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107118 SCANS=4684 51.884289 2455.0 55.287338 2409.0 66.75457 2736.0 73.151962 2241.0 77.965378 11982.0 89.457474 2161.0 92.394447 2756.0 93.407318 2306.0 136.233444 2290.0 142.307663 2143.0 157.996674 2731.0 171.023193 142214.0 197.002304 34150.0 201.480927 2199.0 211.018677 2902.0 344.10733 660546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107119 PEPMASS=380.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-sulfamoylphenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-24(22,23)16-7-5-15(6-8-16)19-17(21)12-20-10-9-13-3-1-2-4-14(13)11-20/h1-8H,9-12H2,(H,19,21)(H2,18,22,23) INCHIAUX=KMCSXFINGGBOFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107119 SCANS=4685 51.260071 2473.0 60.550758 3207.0 68.82679 2465.0 70.733833 2488.0 80.091637 2394.0 96.984482 2293.0 106.564102 2186.0 118.681511 2956.0 149.230835 2324.0 171.023697 20888.0 185.796249 2623.0 197.002533 3912.0 283.839386 2424.0 344.1073 122647.0 380.082764 3598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107120 PEPMASS=368.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-sulfamoylphenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-24(22,23)16-7-5-15(6-8-16)19-17(21)12-20-10-9-13-3-1-2-4-14(13)11-20/h1-8H,9-12H2,(H,19,21)(H2,18,22,23) INCHIAUX=KMCSXFINGGBOFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107120 SCANS=4686 58.156658 2059.0 62.846481 2199.0 117.649368 2053.0 136.214279 3057.0 156.447693 2650.0 157.978638 2326.0 185.408615 2731.0 192.384033 2366.0 245.217438 2196.0 270.472229 2636.0 368.103638 346374.0 380.717896 2296.0 382.436157 2550.0 386.112793 9735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107121 PEPMASS=432.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(9-ethylcarbazol-3-yl)-1-azavinyl](3,4,5-trimethoxyphenyl)carboxamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c2ccccc2c2cc(C=NN=C(O)c3cc(OC)c(OC)c(OC)c3)ccc21 INCHI=InChI=1S/C25H25N3O4/c1-5-28-20-9-7-6-8-18(20)19-12-16(10-11-21(19)28)15-26-27-25(29)17-13-22(30-2)24(32-4)23(14-17)31-3/h6-15H,5H2,1-4H3,(H,27,29)/b26-15+ INCHIAUX=ABCGVRYRJFTVKW-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107121 SCANS=4687 52.864559 3457.0 54.18668 3547.0 65.866837 3485.0 69.033707 5587.0 73.966454 3488.0 77.362061 3305.0 79.054497 5763.0 99.043671 3286.0 109.064774 8323.0 119.085533 121109.0 124.0513 4380.0 135.080353 31792.0 137.059464 8337.0 138.067749 32450.0 139.039474 5273.0 139.075623 30200.0 141.018021 4729.0 143.085373 3852.0 147.065063 4317.0 151.038589 5450.0 152.046036 25895.0 154.062332 261720.0 155.071869 5105.0 156.040939 13944.0 167.034485 4968.0 167.071365 3810.0 168.07991 26096.0 169.085815 254143.0 170.059937 191152.0 170.095963 78226.0 179.057541 5297.0 180.041306 6179.0 180.080444 21295.0 182.060913 4372.0 182.096359 13162.0 183.067993 20500.0 184.035477 4246.0 191.044556 29275.0 192.067703 25476.0 193.05983 4779.0 193.076019 104964.0 194.080475 14749.0 194.096802 34966.0 195.065125 1821823.0 196.060745 5553.0 196.111465 43464.0 197.082855 21311.0 198.091171 838988.0 205.074615 6766.0 207.03978 7767.0 207.091232 34522.0 210.074982 22571.0 210.094116 6832.0 211.062607 88908.0 211.084473 15085.0 212.0905 56625.0 212.110809 76077.0 220.101089 5341.0 221.107132 1397635.0 222.063141 6446.0 222.115005 256352.0 223.122971 46875.0 226.085785 37518.0 237.086502 121401.0 264.112793 146181.0 281.137115 16655.0 415.212341 53006.0 417.168854 15652.0 432.191162 6997213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107122 PEPMASS=454.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(9-ethylcarbazol-3-yl)-1-azavinyl](3,4,5-trimethoxyphenyl)carboxamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c2ccccc2c2cc(C=NN=C(O)c3cc(OC)c(OC)c(OC)c3)ccc21 INCHI=InChI=1S/C25H25N3O4/c1-5-28-20-9-7-6-8-18(20)19-12-16(10-11-21(19)28)15-26-27-25(29)17-13-22(30-2)24(32-4)23(14-17)31-3/h6-15H,5H2,1-4H3,(H,27,29)/b26-15+ INCHIAUX=ABCGVRYRJFTVKW-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107122 SCANS=4688 61.905121 3847.0 66.74028 3547.0 82.396698 3882.0 104.285156 5358.0 112.734169 3446.0 124.980743 3283.0 203.031448 40148.0 210.474747 6259.0 221.107742 26302.0 266.974823 4074.0 286.002258 3433.0 296.24054 3510.0 309.38739 3520.0 344.132874 3438.0 439.148438 26895.0 454.173157 11586165.0 456.692169 5543.0 472.183441 39279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107123 PEPMASS=430.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(9-ethylcarbazol-3-yl)-1-azavinyl](3,4,5-trimethoxyphenyl)carboxamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c2ccccc2c2cc(C=NN=C(O)c3cc(OC)c(OC)c(OC)c3)ccc21 INCHI=InChI=1S/C25H25N3O4/c1-5-28-20-9-7-6-8-18(20)19-12-16(10-11-21(19)28)15-26-27-25(29)17-13-22(30-2)24(32-4)23(14-17)31-3/h6-15H,5H2,1-4H3,(H,27,29)/b26-15+ INCHIAUX=ABCGVRYRJFTVKW-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107123 SCANS=4689 60.362091 2786.0 60.829899 3379.0 65.002876 19200.0 67.051003 2518.0 79.081093 2805.0 82.00589 7276.0 82.470238 2955.0 95.013962 3651.0 96.117462 2620.0 96.993073 4272.0 97.02935 62931.0 98.000893 6531.0 99.00843 12246.0 102.034821 12864.0 104.708092 2775.0 109.029503 3756.0 110.000877 57115.0 111.008308 3009.0 112.987808 14923.0 123.008797 4092.0 125.024483 51105.0 125.995796 84605.0 137.023941 28461.0 137.995804 119718.0 139.003876 12354.0 140.011841 4870.0 141.019379 25857.0 152.012512 3226.0 153.019302 483015.0 153.990524 37080.0 154.215363 2817.0 154.319534 3428.0 155.035507 6172.0 162.019775 6738.0 163.026596 4819.0 164.035507 4859.0 168.005768 3057.0 168.042953 33371.0 169.014084 15439.0 178.050827 37970.0 180.835846 3643.0 191.061371 44688.0 201.091187 3136.0 210.077576 16397.0 234.104767 3579.0 315.090637 4529.0 330.113922 15019.0 344.12973 47202.0 356.0914 3815.0 358.108276 6060.0 359.153259 7179.0 371.116211 15443.0 372.123993 29597.0 373.130432 5192.0 386.139587 18233.0 387.149048 16175.0 402.17337 29598.0 415.153687 25647.0 422.289154 2779.0 430.177368 2824148.0 442.489899 3116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107124 PEPMASS=861.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(9-ethylcarbazol-3-yl)-1-azavinyl](3,4,5-trimethoxyphenyl)carboxamid e CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c2ccccc2c2cc(C=NN=C(O)c3cc(OC)c(OC)c(OC)c3)ccc21 INCHI=InChI=1S/C25H25N3O4/c1-5-28-20-9-7-6-8-18(20)19-12-16(10-11-21(19)28)15-26-27-25(29)17-13-22(30-2)24(32-4)23(14-17)31-3/h6-15H,5H2,1-4H3,(H,27,29)/b26-15+ INCHIAUX=ABCGVRYRJFTVKW-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107124 SCANS=4690 60.546398 3817.0 77.145416 3710.0 97.029312 17109.0 102.034988 6053.0 110.000877 17887.0 112.985497 45628.0 125.024437 22842.0 125.046173 4007.0 125.99585 29479.0 137.995758 30633.0 153.019302 248393.0 153.033508 8760.0 153.990891 9018.0 162.019684 3808.0 168.043198 7079.0 178.050995 14680.0 179.555847 3965.0 180.973328 14981.0 191.062393 14186.0 210.077713 5281.0 220.66803 3914.0 248.960205 16269.0 316.948334 24690.0 330.113922 5181.0 338.141205 4004.0 344.127441 13155.0 358.105316 4835.0 372.123962 17418.0 384.933716 7683.0 386.140656 7146.0 387.145599 4483.0 430.177216 1669949.0 494.423828 3968.0 588.897888 7903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107125 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107125 SCANS=4691 53.281601 2883.0 60.538769 3108.0 63.02367 10457.0 65.002876 34469.0 66.260933 2907.0 71.778503 2454.0 83.013672 33354.0 89.428047 3255.0 104.291451 2881.0 107.013939 109572.0 109.02964 10783.0 121.029633 167277.0 125.024551 6007.0 139.039902 2988.0 149.024475 19943.0 151.003784 880943.0 161.024323 4697.0 163.003815 12726.0 163.04126 5550.0 164.012024 4599.0 164.92749 48914.0 165.019196 3186.0 169.01474 30728.0 174.956009 4755.0 178.998688 400924.0 187.040344 5444.0 193.013535 22421.0 201.05574 6095.0 205.050308 6096.0 211.040375 4157.0 214.915115 3117.0 227.034973 3185.0 229.049667 24468.0 232.925003 41840.0 239.033905 4394.0 245.046356 26374.0 254.907715 20556.0 255.028595 5990.0 257.045135 12830.0 273.040741 66754.0 288.999878 3051.0 299.020416 4533.0 301.035431 3282276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107126 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107126 SCANS=4692 65.310783 3368.0 67.509743 3615.0 68.997299 5385.0 73.949303 4589.0 74.096893 4269.0 88.46431 2983.0 93.033249 17868.0 95.048866 3628.0 109.02845 16112.0 111.007538 61272.0 121.028351 63765.0 123.043457 13354.0 127.038429 5999.0 137.023239 176403.0 149.022995 46901.0 153.018082 182227.0 158.120407 3699.0 159.064392 26191.0 161.060608 6845.0 163.038513 34302.0 165.018051 189937.0 166.025558 21619.0 177.017532 4064.0 183.028503 81311.0 183.044586 5250.0 187.037613 7158.0 191.032242 6297.0 191.068024 4085.0 194.411377 3998.0 195.028946 21538.0 201.054123 67673.0 205.049957 7314.0 213.053284 8028.0 219.028152 17872.0 219.06517 19491.0 229.049133 278727.0 233.044601 5229.0 247.059341 96460.0 257.043823 261305.0 274.046387 69042.0 275.053345 32156.0 285.039093 155428.0 286.049194 13269.0 301.678986 4481.0 302.038696 8584.0 303.049377 15589079.0 304.427887 5756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107127 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107127 SCANS=4693 51.308708 2331.0 58.39534 2390.0 65.003197 2699.0 82.395073 2548.0 83.013779 2439.0 91.947067 2710.0 93.084953 2296.0 104.280823 3689.0 107.014107 19408.0 107.994637 2704.0 114.668289 3062.0 121.02961 43083.0 136.203491 2571.0 149.024399 3534.0 151.003769 275252.0 163.00383 2777.0 164.927429 54993.0 165.958389 2706.0 169.013962 9529.0 174.956055 12151.0 178.998703 148353.0 185.505371 2650.0 193.014069 2707.0 211.040024 2551.0 229.050278 3130.0 232.925415 40772.0 254.906754 11750.0 255.028839 2808.0 257.046082 8989.0 273.04071 20143.0 301.035583 1225897.0 314.770569 2663.0 488.447601 2843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107128 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107128 SCANS=4694 60.013802 3383.0 60.696899 3136.0 63.02364 58849.0 65.002876 126819.0 65.046783 3507.0 66.747337 3179.0 73.960373 4546.0 83.013748 125498.0 93.034721 25651.0 107.013878 497180.0 108.992996 8127.0 109.02964 29689.0 109.686943 3258.0 111.008537 7037.0 121.029488 668239.0 125.024529 38012.0 135.009033 8681.0 135.764664 3072.0 136.223114 3900.0 137.024551 8479.0 139.040146 16531.0 147.008713 4574.0 147.045395 8912.0 147.074066 3367.0 148.0168 3966.0 149.024414 92210.0 151.003601 3432338.0 152.011307 7813.0 159.045853 7264.0 161.024475 24631.0 163.003754 62664.0 163.040268 28792.0 164.012207 28851.0 164.927658 15409.0 165.018967 21403.0 169.014236 121850.0 171.044266 5695.0 175.003326 4588.0 175.040604 20598.0 178.998611 1674240.0 183.044434 4372.0 185.061554 15267.0 187.0392 33963.0 189.018951 6698.0 189.055573 6352.0 192.005814 29373.0 193.013916 81202.0 193.602661 4028.0 196.001694 5203.0 201.055847 26143.0 203.034851 17535.0 205.051697 35121.0 211.040329 31647.0 213.056015 6612.0 214.027771 5547.0 215.035126 6165.0 217.049942 5512.0 227.034775 23387.0 228.042313 4612.0 229.0504 101945.0 231.030243 20979.0 232.925369 8048.0 233.047592 5825.0 239.034576 15224.0 240.042648 5962.0 243.031235 7166.0 245.045349 86525.0 255.029221 30872.0 256.036469 8303.0 257.045959 76624.0 259.023376 4659.0 273.040466 262365.0 284.032776 14604.0 299.02121 34584.0 299.670929 16344.0 300.02713 15409.0 301.035217 13353377.0 302.407257 16859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107129 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107129 SCANS=4695 55.152458 3103.0 65.039337 2395.0 73.946533 2691.0 93.033203 3990.0 93.893913 2681.0 111.007446 19313.0 121.028328 20692.0 137.023026 43473.0 140.86821 2802.0 149.022858 11525.0 153.017975 53238.0 159.064636 18877.0 163.038773 10369.0 165.017929 62068.0 166.025391 5849.0 183.028275 22919.0 195.028763 5223.0 201.05426 21346.0 219.027847 4057.0 219.06517 5116.0 229.048996 82929.0 237.468628 2919.0 247.059494 28707.0 257.043579 79963.0 274.04657 22286.0 275.054596 12964.0 285.038605 53877.0 303.049408 5633920.0 304.418671 3468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107130 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107130 SCANS=4696 58.2187 3240.0 60.539249 2703.0 92.378807 3189.0 111.007309 25982.0 120.006119 3086.0 121.028397 20763.0 125.507309 2898.0 133.525711 3500.0 137.023071 73991.0 149.023041 16156.0 153.018021 67382.0 159.065216 12378.0 163.038177 14681.0 165.018005 72816.0 183.029221 25626.0 191.032303 3790.0 195.028015 3494.0 201.053909 25775.0 213.054672 4495.0 213.306763 3486.0 215.033401 4987.0 219.027679 4901.0 219.065247 6372.0 229.049057 99975.0 247.060043 34710.0 257.043671 94268.0 274.047913 27369.0 275.054474 15933.0 281.150879 3201.0 285.007172 4443.0 285.039032 66238.0 286.047424 5085.0 302.038361 5466.0 303.049255 7411974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107131 PEPMASS=603.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107131 SCANS=4697 63.023441 4046.0 63.864971 2644.0 64.594971 2965.0 66.453796 3094.0 66.754784 2480.0 73.956467 3084.0 92.377876 3243.0 104.286163 3724.0 107.013832 19778.0 121.029404 30907.0 145.45105 2783.0 151.003479 187806.0 178.998367 96631.0 210.067612 5789.0 229.048584 3962.0 257.044983 6868.0 273.040497 22007.0 301.035065 1280649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107132 PEPMASS=603.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107132 SCANS=4698 51.994949 2642.0 55.155499 3286.0 55.98975 2651.0 60.773319 3216.0 76.012711 2820.0 90.229233 2624.0 96.614792 3023.0 104.276062 3381.0 107.013817 5618.0 121.029648 15401.0 151.003647 72574.0 157.952881 3188.0 178.998764 42286.0 273.040619 5182.0 301.0354 512275.0 319.136047 3141.0 384.062927 2791.0 428.735291 3426.0 586.73761 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107133 PEPMASS=603.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107133 SCANS=4699 61.683659 2804.0 66.548431 2735.0 151.003265 6129.0 171.672134 2870.0 178.998688 3556.0 209.396408 3183.0 271.116272 2555.0 301.035522 93475.0 320.776886 2659.0 418.648132 2824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107134 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,2',3'-TRIHYDROXYFLAVONE CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-8-4-5-13-10(6-8)12(18)7-14(20-13)9-2-1-3-11(17)15(9)19/h1-7,16-17,19H INCHIAUX=WAOMPPQDRVQLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107134 SCANS=4700 92.38604 2685.0 93.042374 2279.0 108.021729 3838.0 116.75869 2393.0 125.024628 3818.0 133.029602 100236.0 135.009048 9838.0 161.024399 5696.0 172.886505 4036.0 195.0457 3456.0 197.06015 4388.0 200.881485 28629.0 213.055725 9489.0 225.055267 24535.0 227.034836 5352.0 241.05043 22386.0 251.034744 13338.0 269.045715 1339559.0 285.037628 2315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107135 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2',3'-TRIHYDROXYFLAVONE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-8-4-5-13-10(6-8)12(18)7-14(20-13)9-2-1-3-11(17)15(9)19/h1-7,16-17,19H INCHIAUX=WAOMPPQDRVQLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107135 SCANS=4701 53.338268 4082.0 55.018501 4310.0 57.47028 3468.0 61.760761 3948.0 65.03923 5949.0 76.84494 4133.0 93.033577 4361.0 107.049232 44013.0 109.028809 10149.0 135.044144 83382.0 137.023422 1825157.0 149.023331 7167.0 153.071121 4161.0 161.023636 18282.0 169.066025 44094.0 181.064484 53377.0 197.058929 58091.0 209.059845 7481.0 210.948944 5849.0 215.069183 31566.0 225.05426 20797.0 228.960159 7548.0 243.064713 26916.0 253.049149 34457.0 254.057571 20876.0 269.901642 42456.0 270.051697 27251.0 271.059906 32988838.0 272.225281 42124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107136 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2',3'-TRIHYDROXYFLAVONE CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-8-4-5-13-10(6-8)12(18)7-14(20-13)9-2-1-3-11(17)15(9)19/h1-7,16-17,19H INCHIAUX=WAOMPPQDRVQLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107136 SCANS=4702 55.399551 2285.0 70.483772 2814.0 84.959793 4778.0 87.697479 2338.0 92.375832 2825.0 93.583267 2356.0 104.28363 3203.0 232.927841 31335.0 250.937576 34770.0 266.963928 2665.0 293.04184 621389.0 293.135895 56735.0 293.1698 7816.0 311.051849 31155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107137 PEPMASS=487.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-benzimidazol-2-ylthio-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-1,3,7-trih ydropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O INCHI=InChI=1S/C21H16Cl2N6O2S/c1-27-17-16(18(30)28(2)21(27)31)29(10-11-7-8-12(22)9-13(11)23)20(26-17)32-19-24-14-5-3-4-6-15(14)25-19/h3-9H,10H2,1-2H3,(H,24,25) INCHIAUX=BXNOECRMMABCPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107137 SCANS=4703 58.685169 3434.0 62.20401 3203.0 62.512901 3444.0 66.599922 3452.0 82.416969 3958.0 88.763184 3303.0 96.510193 3289.0 98.999138 4288.0 118.681053 5548.0 122.999763 16819.0 131.060257 19146.0 135.231476 2985.0 149.016602 80894.0 150.024338 74957.0 151.032227 102352.0 154.254822 3181.0 158.976028 4140857.0 172.955627 4787.0 184.037247 4558.0 185.986725 19546.0 198.021454 3834.0 200.002121 7933.0 204.531998 3349.0 218.54248 3833.0 243.056793 22573.0 252.009659 6418.0 269.090698 7141.0 270.098511 37660.0 271.051666 34979.0 272.016479 15913.0 273.023102 34156.0 277.028381 5905.0 288.052521 5781.0 303.064148 34706.0 306.987152 6313.0 327.065155 7778.0 328.072662 309643.0 337.023315 37199.0 338.03302 39171.0 339.040497 59796.0 402.035065 23255.0 430.029114 13160.0 435.428864 3663.0 446.019958 17497.0 479.571716 3796.0 487.049377 4217975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107138 PEPMASS=485.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-benzimidazol-2-ylthio-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-1,3,7-trih ydropurine-2,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O INCHI=InChI=1S/C21H16Cl2N6O2S/c1-27-17-16(18(30)28(2)21(27)31)29(10-11-7-8-12(22)9-13(11)23)20(26-17)32-19-24-14-5-3-4-6-15(14)25-19/h3-9H,10H2,1-2H3,(H,24,25) INCHIAUX=BXNOECRMMABCPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107138 SCANS=4704 57.975231 83331.0 58.603081 2753.0 69.866508 2792.0 111.999657 2648.0 112.644447 2382.0 137.021942 4564.0 149.017593 23028.0 153.000229 21226.0 154.008163 3234.0 174.257202 3425.0 179.057556 11760.0 196.005768 14260.0 204.385071 2714.0 209.998428 5928.0 210.021622 234755.0 211.029495 597827.0 220.691406 3358.0 268.083099 5749.0 293.160278 2952.0 325.051483 32206.0 326.05896 63881.0 384.080841 14459.0 414.088562 15132.0 445.073975 11513.0 449.059631 101502.0 451.047791 12304.0 478.102692 3062.0 485.036072 1025958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107139 PEPMASS=971.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-benzimidazol-2-ylthio-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-1,3,7-trih ydropurine-2,6-dione CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O INCHI=InChI=1S/C21H16Cl2N6O2S/c1-27-17-16(18(30)28(2)21(27)31)29(10-11-7-8-12(22)9-13(11)23)20(26-17)32-19-24-14-5-3-4-6-15(14)25-19/h3-9H,10H2,1-2H3,(H,24,25) INCHIAUX=BXNOECRMMABCPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107139 SCANS=4705 137.023575 5326.0 144.5345 4722.0 149.017868 24548.0 151.563736 6050.0 152.999741 29759.0 179.057236 32267.0 196.005692 28250.0 208.193115 32685.0 210.021667 363242.0 211.029526 904871.0 222.96106 6870.0 243.548477 4721.0 247.0103 4903.0 272.709015 5337.0 303.258392 7363.0 325.051666 32733.0 326.05899 147426.0 384.078705 34729.0 413.08609 5388.0 414.090698 34845.0 445.06958 24394.0 449.059296 168774.0 451.04715 30394.0 485.036194 5147858.0 562.894653 7008.0 680.387451 4959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107140 PEPMASS=509.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-benzimidazol-2-ylthio-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-1,3,7-trih ydropurine-2,6-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O INCHI=InChI=1S/C21H16Cl2N6O2S/c1-27-17-16(18(30)28(2)21(27)31)29(10-11-7-8-12(22)9-13(11)23)20(26-17)32-19-24-14-5-3-4-6-15(14)25-19/h3-9H,10H2,1-2H3,(H,24,25) INCHIAUX=BXNOECRMMABCPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107140 SCANS=4706 54.755852 2168.0 69.008926 2368.0 85.959953 2412.0 119.342743 2477.0 172.007889 2312.0 213.863724 3280.0 350.055786 17060.0 359.006531 13867.0 360.013672 65368.0 509.031769 546767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107141 PEPMASS=292.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[3-(4-fluorophenyl)isoxazol-5-yl]-7,8-dioxabicyclo[3.2.1]octan-2-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1(c2cc(-c3ccc(F)cc3)no2)CCC2COC1O2 INCHI=InChI=1S/C15H14FNO4/c16-10-3-1-9(2-4-10)12-7-13(21-17-12)15(18)6-5-11-8-19-14(15)20-11/h1-4,7,11,14,18H,5-6,8H2 INCHIAUX=PAXMEKGHHVGRDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107141 SCANS=4707 54.363491 2915.0 55.05471 39636.0 56.134079 2882.0 61.76939 2685.0 63.522209 2690.0 67.018112 5724.0 67.054581 4548.0 71.114693 2778.0 71.96666 3402.0 79.054512 38217.0 81.069893 5767.0 83.049316 456165.0 84.959663 3287.0 85.028397 3039.0 92.385597 3629.0 93.033463 5728.0 97.065117 5364.0 99.04422 4321.0 100.014877 3149.0 104.291962 3092.0 107.049019 36234.0 109.044853 13460.0 110.040169 2940.0 111.043854 56771.0 112.055527 4848.0 121.044533 39749.0 122.039787 36114.0 123.023788 69930.0 129.054535 4767.0 134.039932 24338.0 136.055527 69513.0 138.034988 4108.0 138.071136 4733.0 148.054794 3102.0 160.055939 4085.0 162.034729 488867.0 164.050323 170928.0 174.071396 13378.0 178.066162 22486.0 180.044846 25356.0 180.082092 3246.0 181.180023 3354.0 185.063583 13896.0 186.071671 6113.0 188.050583 22497.0 190.029465 35575.0 200.086853 70925.0 204.081787 6932.0 206.060883 877962.0 218.096771 27469.0 228.081451 312730.0 246.09198 248401.0 246.121552 5294.0 264.102478 3869.0 274.085754 17545.0 290.812775 4515.0 291.69574 2973.0 292.097321 4904027.0 293.394287 3359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107142 PEPMASS=314.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[3-(4-fluorophenyl)isoxazol-5-yl]-7,8-dioxabicyclo[3.2.1]octan-2-ol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1(c2cc(-c3ccc(F)cc3)no2)CCC2COC1O2 INCHI=InChI=1S/C15H14FNO4/c16-10-3-1-9(2-4-10)12-7-13(21-17-12)15(18)6-5-11-8-19-14(15)20-11/h1-4,7,11,14,18H,5-6,8H2 INCHIAUX=PAXMEKGHHVGRDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107142 SCANS=4708 84.959824 2668.0 90.109787 2493.0 92.377792 2639.0 104.281128 2521.0 107.585426 2591.0 244.537933 2314.0 267.927338 5259.0 273.040222 2323.0 314.079254 513635.0 332.090546 2400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107143 PEPMASS=290.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[3-(4-fluorophenyl)isoxazol-5-yl]-7,8-dioxabicyclo[3.2.1]octan-2-ol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1(c2cc(-c3ccc(F)cc3)no2)CCC2COC1O2 INCHI=InChI=1S/C15H14FNO4/c16-10-3-1-9(2-4-10)12-7-13(21-17-12)15(18)6-5-11-8-19-14(15)20-11/h1-4,7,11,14,18H,5-6,8H2 INCHIAUX=PAXMEKGHHVGRDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107143 SCANS=4709 53.17868 2308.0 63.737251 1930.0 71.79995 2113.0 94.781952 2169.0 111.141434 2859.0 114.203934 2217.0 127.610733 2357.0 232.041519 3360.0 243.879974 5319.0 245.893509 2252.0 261.8909 13722.0 290.083344 356023.0 313.217255 2213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107144 PEPMASS=527.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]acetylam ino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(O)=Nc1sc2c(c1C(=O)OC)CCCC2 INCHI=InChI=1S/C29H38N2O5S/c1-3-36-22-13-6-4-10-19(22)26-21-12-8-9-15-29(21,34)16-17-31(26)18-24(32)30-27-25(28(33)35-2)20-11-5-7-14-23(20)37-27/h4,6,10,13,21,26,34H,3,5,7-9,11-12,14-18H2,1-2H3,(H,30,32) INCHIAUX=HBAJJGLXFFHEFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107144 SCANS=4710 55.054531 5472.0 65.354843 3497.0 67.054581 55893.0 69.069946 4691.0 78.97953 3116.0 81.06987 14161.0 83.08577 37552.0 91.054192 12661.0 93.646973 3344.0 95.085472 7398.0 97.1007 3911.0 105.06955 5814.0 105.813629 2962.0 107.049072 49012.0 107.085213 16089.0 108.314056 3425.0 109.101082 61941.0 111.079811 7842.0 111.116692 4700.0 121.063667 4543.0 121.10099 3373.0 123.116478 24989.0 131.048676 3598.0 132.056702 3258.0 133.064362 36479.0 135.080231 219939.0 135.116852 3371.0 138.12738 3870.0 145.064728 28740.0 146.511353 3083.0 147.07991 34608.0 159.080597 8107.0 160.075638 7870.0 161.082428 14774.0 161.09613 30473.0 162.091171 21302.0 173.09584 15735.0 174.091156 13465.0 180.047211 4405.0 187.111877 16553.0 192.04744 138396.0 193.079529 36976.0 195.170074 3217.0 203.396057 3424.0 206.063629 36120.0 210.057999 42865.0 215.143463 6946.0 220.042374 199099.0 221.073792 29619.0 224.073303 5995.0 224.143082 3345.0 228.138412 34406.0 229.159851 45434.0 233.153259 14450.0 237.069336 38145.0 241.157761 4145.0 242.154297 40253.0 243.644653 4058.0 249.068771 697193.0 256.169403 58294.0 257.176819 142591.0 258.18634 4202.0 260.166168 3644.0 263.084564 131514.0 269.095276 14795.0 270.184631 78543.0 281.095367 52771.0 288.195465 43780.0 295.111176 30139.0 312.104889 19442.0 344.131073 7019.0 369.126038 152596.0 401.153564 7421.0 414.298737 3803.0 477.219788 473010.0 495.146851 7061.0 495.230286 266166.0 509.246124 734647.0 527.256775 3535282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107145 PEPMASS=549.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]acetylam ino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(O)=Nc1sc2c(c1C(=O)OC)CCCC2 INCHI=InChI=1S/C29H38N2O5S/c1-3-36-22-13-6-4-10-19(22)26-21-12-8-9-15-29(21,34)16-17-31(26)18-24(32)30-27-25(28(33)35-2)20-11-5-7-14-23(20)37-27/h4,6,10,13,21,26,34H,3,5,7-9,11-12,14-18H2,1-2H3,(H,30,32) INCHIAUX=HBAJJGLXFFHEFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107145 SCANS=4711 56.049721 7661.0 74.287804 3041.0 92.385033 4375.0 96.080429 4235.0 107.049133 6252.0 123.080078 4447.0 130.13208 3380.0 134.096191 4866.0 135.080414 123310.0 138.127426 22736.0 140.106186 6098.0 145.06424 7897.0 151.074997 24415.0 159.292267 3944.0 161.095734 3686.0 166.122116 4334.0 175.111465 3827.0 187.112015 14325.0 189.125931 4231.0 199.112854 3947.0 209.116379 6451.0 209.138306 7721.0 218.576874 3253.0 227.143036 51544.0 233.152252 7690.0 241.158234 25561.0 245.152008 16970.0 246.18399 6427.0 258.184814 57422.0 259.168671 8215.0 260.164886 7289.0 270.184509 139671.0 288.19519 1297391.0 310.177155 15178.0 322.467255 3683.0 517.212219 468056.0 549.238525 3589750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107146 PEPMASS=360.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phytoceramide C2 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC(O)C(O)C(CO)N=C(C)O INCHI=InChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20-/m0/s1 INCHIAUX=SZUJJDLBXJCDNT-ZCNNSNEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107146 SCANS=4712 55.054169 9600.0 56.04924 15472.0 57.069641 18182.0 60.044102 350122.0 67.054466 21615.0 69.069366 19847.0 70.064827 9422.0 70.068619 2722.0 71.085114 12720.0 72.043877 16561.0 74.059647 4078.0 74.069977 3544.0 79.053688 18320.0 79.058357 3535.0 81.069107 26515.0 82.0644 10786.0 83.048523 13289.0 83.085564 22105.0 84.043579 15103.0 85.100594 10598.0 86.060158 48323.0 90.054237 4702.0 92.368851 2494.0 93.070007 28077.0 93.512604 2798.0 95.085701 26616.0 96.079987 4026.0 97.064148 4706.0 97.100082 17021.0 97.106468 3058.0 102.054909 97092.0 107.085533 18869.0 109.100372 15033.0 114.054337 3931.0 116.069717 2785.0 121.101044 19510.0 122.514687 2607.0 132.064255 14493.0 135.115829 13190.0 149.131134 3895.0 157.953156 3081.0 247.241028 12413.0 252.267731 24361.0 254.282547 16138.0 264.268005 263183.0 265.251831 90408.0 270.278381 17301.0 282.278595 409305.0 294.279236 19393.0 300.289215 58327.0 306.278687 58446.0 324.288788 204535.0 342.2995 1205290.0 360.310089 349513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107147 PEPMASS=404.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phytoceramide C2 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC(O)C(O)C(CO)N=C(C)O INCHI=InChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20-/m0/s1 INCHIAUX=SZUJJDLBXJCDNT-ZCNNSNEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107147 SCANS=4713 55.345089 2338.0 58.029388 4601.0 59.013271 20959.0 68.444832 2472.0 70.029243 3834.0 76.80822 2993.0 84.044983 4399.0 88.778961 2741.0 92.379356 3474.0 100.040398 32902.0 102.055931 70937.0 114.05587 79981.0 124.693069 2503.0 124.900703 2870.0 168.21138 2505.0 208.279251 9151.0 225.221695 10399.0 236.466782 2498.0 237.376633 2500.0 253.217758 3213.0 255.232788 17435.0 267.233002 53098.0 280.264496 4851.0 322.274384 16227.0 326.271149 10426.0 358.296082 758473.0 404.301056 29006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107148 PEPMASS=382.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phytoceramide C2 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC(O)C(O)C(CO)N=C(C)O INCHI=InChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20-/m0/s1 INCHIAUX=SZUJJDLBXJCDNT-ZCNNSNEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107148 SCANS=4714 55.156391 2964.0 66.661667 2464.0 68.84491 2581.0 70.132874 2715.0 88.018463 3719.0 107.543228 3185.0 118.647827 4093.0 173.505615 3058.0 341.239899 21145.0 373.147919 3063.0 382.291992 4676370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107149 PEPMASS=358.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phytoceramide C2 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC(O)C(O)C(CO)N=C(C)O INCHI=InChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20-/m0/s1 INCHIAUX=SZUJJDLBXJCDNT-ZCNNSNEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107149 SCANS=4715 52.346771 2903.0 57.033989 8088.0 58.005569 13099.0 58.02932 190521.0 59.013321 404202.0 61.361851 3063.0 63.050419 3270.0 70.029442 102173.0 71.01355 38978.0 71.331429 2801.0 72.008461 6294.0 72.045082 80191.0 73.029152 3828.0 75.008423 2977.0 82.029404 12853.0 83.013344 3515.0 84.045227 143146.0 92.385139 4287.0 96.045319 38773.0 98.03698 5935.0 99.032501 13828.0 100.040337 571430.0 102.056023 1245675.0 112.040283 14216.0 114.055977 1660062.0 130.050766 7839.0 223.205383 8018.0 225.22229 184669.0 237.222427 23670.0 239.238907 7521.0 241.216919 7463.0 243.93927 3693.0 248.237915 5183.0 250.253799 7089.0 253.216949 62018.0 255.232925 299800.0 263.238495 14189.0 267.23291 1021227.0 278.248199 3685.0 279.234467 31962.0 280.264526 81588.0 284.258331 15882.0 292.264771 37836.0 294.279022 7528.0 297.242828 28563.0 308.259766 21238.0 310.273956 18454.0 312.253845 16652.0 316.285583 61734.0 320.624756 4214.0 322.275055 366015.0 326.270142 387325.0 328.285248 16882.0 340.285828 122795.0 358.296387 4663278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107150 PEPMASS=434.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1 INCHI=InChI=1S/C25H27N3O4/c1-17-3-8-22-20(14-25(31)32-23(22)13-17)15-27-9-11-28(12-10-27)16-24(30)26-21-6-4-19(5-7-21)18(2)29/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,30) INCHIAUX=KPWWSZUABJZBGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107150 SCANS=4716 56.04995 90911.0 58.06559 70329.0 60.956421 2981.0 65.704727 2981.0 68.050102 4125.0 70.065483 515357.0 72.044617 4497.0 72.081093 92114.0 82.052696 34537.0 82.065498 7111.0 84.068527 6560.0 84.081337 4943.0 85.076157 25310.0 96.068336 5373.0 97.076073 2843211.0 98.083832 51862.0 99.091667 83506.0 104.287628 4473.0 109.098831 3568.0 111.091667 42721.0 111.291313 4257.0 145.06459 59251.0 159.080566 5332.0 161.060852 4116.0 173.059372 19892.0 175.075607 15099.0 186.090469 24499.0 187.074402 5016.0 200.107101 4109.0 204.990509 3578.0 212.270935 4260.0 214.08577 75550.0 215.451935 3611.0 216.10173 49132.0 226.085602 8787.0 228.101624 102690.0 234.279587 3548.0 240.101181 12805.0 242.118637 4138.0 243.148972 13286.0 256.120789 23938.0 256.741119 3410.0 258.13504 14967.0 259.135254 5130.0 260.13855 15685.0 271.143646 2275478.0 391.185608 4368.0 392.197113 16267.0 434.206726 7032842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107151 PEPMASS=432.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1 INCHI=InChI=1S/C25H27N3O4/c1-17-3-8-22-20(14-25(31)32-23(22)13-17)15-27-9-11-28(12-10-27)16-24(30)26-21-6-4-19(5-7-21)18(2)29/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,30) INCHIAUX=KPWWSZUABJZBGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107151 SCANS=4717 50.416409 2535.0 51.56411 2599.0 61.94305 2812.0 71.591843 2879.0 82.029877 6596.0 82.408234 2787.0 83.407097 3523.0 86.536789 2765.0 86.748131 2748.0 92.050438 5040.0 117.943031 2625.0 124.25148 3071.0 134.061295 468789.0 160.038712 3147.0 171.080246 3058.0 172.076889 17969.0 173.06044 24478.0 174.056473 15153.0 187.063828 6654.0 188.071259 9303.0 191.08284 61037.0 200.072037 16175.0 214.088058 24818.0 215.082779 4035.0 216.103165 11315.0 217.097961 4312.0 219.11412 70678.0 231.114136 3809.0 240.090866 3341.0 244.109039 14602.0 255.116409 2885.0 258.125732 22148.0 260.140503 197531.0 269.130066 21084.0 271.145691 23197.0 297.125 6619.0 305.771484 2662.0 432.193176 2137158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107152 PEPMASS=456.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1 INCHI=InChI=1S/C25H27N3O4/c1-17-3-8-22-20(14-25(31)32-23(22)13-17)15-27-9-11-28(12-10-27)16-24(30)26-21-6-4-19(5-7-21)18(2)29/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,30) INCHIAUX=KPWWSZUABJZBGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107152 SCANS=4718 55.072849 2684.0 55.56575 2967.0 57.258469 2615.0 60.533878 2690.0 64.986008 2509.0 66.14431 2830.0 66.741722 3129.0 92.986397 2797.0 97.036789 3193.0 143.780991 3225.0 192.288513 3833.0 456.188782 4024371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107153 PEPMASS=478.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1 INCHI=InChI=1S/C25H27N3O4/c1-17-3-8-22-20(14-25(31)32-23(22)13-17)15-27-9-11-28(12-10-27)16-24(30)26-21-6-4-19(5-7-21)18(2)29/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,30) INCHIAUX=KPWWSZUABJZBGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107153 SCANS=4719 62.062729 2391.0 67.812714 2570.0 118.667137 3142.0 134.061356 23812.0 169.191315 2373.0 183.695587 2456.0 219.11499 4192.0 220.65892 2925.0 260.140381 9694.0 284.749237 2815.0 379.317322 2422.0 432.193329 148330.0 475.292725 3364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107154 PEPMASS=360.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Scopolamine N-butylbromide CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1 INCHIAUX=YBCNXCRZPWQOBR-WVHCHWADSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107154 SCANS=4720 52.011669 3287.0 53.600731 3578.0 56.049702 4331.0 57.034081 28080.0 57.070351 41106.0 58.065571 5800.0 60.044899 6084.0 66.243423 3717.0 66.499496 3850.0 67.054604 14316.0 68.050034 7725.0 70.065536 21272.0 72.044533 5492.0 73.02887 8133.0 74.060379 36544.0 79.054527 177035.0 80.050697 3824.0 81.033943 38876.0 81.070152 68152.0 82.065392 94766.0 83.049408 51860.0 84.081062 53779.0 86.09668 16384.0 88.161186 3539.0 91.054329 43466.0 93.069923 35528.0 94.065239 167415.0 95.049301 7830.0 96.04454 27492.0 96.08075 58181.0 97.052292 19332.0 97.064873 23477.0 98.060089 480953.0 98.096893 3994.0 103.054199 291471.0 104.292976 5365.0 107.049103 39078.0 108.08091 28769.0 109.065109 4541.0 110.059998 53654.0 110.09642 447868.0 120.080818 112888.0 121.064796 1160791.0 122.096413 255446.0 122.106689 6382.0 124.112053 3596.0 125.059837 4438.0 126.127678 24572.0 130.123093 6602.0 136.112335 5893.0 136.220032 3651.0 137.116653 3541.0 138.0914 1574579.0 140.107025 131909.0 140.118408 7149.0 152.107452 7588.0 154.086304 16387.0 154.12262 132947.0 156.101883 941603.0 164.143234 4634.0 192.876282 4540.0 194.153854 1696592.0 212.141205 10031.0 212.164322 277993.0 215.022034 4165.0 222.159271 4302.0 258.148254 5121.0 288.159271 46790.0 304.154358 94289.0 360.216461 13962068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107155 PEPMASS=355.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-(phenylcarbonyl)piperazinyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1 INCHI=InChI=1S/C20H22N2O4/c1-25-17-12-16(13-18(14-17)26-2)20(24)22-10-8-21(9-11-22)19(23)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3 INCHIAUX=OZFDJYNLTZUREV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107155 SCANS=4721 51.023579 8103.0 53.03912 22373.0 60.543819 4003.0 67.534416 3972.0 77.039093 7600.0 79.018356 4712.0 79.054443 7495.0 81.033798 4847.0 92.026031 4797.0 94.04158 5975.0 95.049393 19837.0 104.295067 3948.0 105.033623 1541225.0 107.013321 5496.0 109.064934 22296.0 119.387817 3407.0 122.036247 126665.0 125.059708 36685.0 135.054825 12444.0 137.059738 46175.0 150.031082 7884.0 155.070312 894912.0 165.054733 9628840.0 165.601685 3674.0 178.085938 7274.0 189.101288 29182.0 213.111801 3993.0 232.09697 3965.0 249.124237 6347.0 269.080902 14558.0 302.539032 4191.0 308.8974 8113.0 331.914215 4671.0 335.098236 30452.0 355.165009 3994914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107156 PEPMASS=377.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-(phenylcarbonyl)piperazinyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1 INCHI=InChI=1S/C20H22N2O4/c1-25-17-12-16(13-18(14-17)26-2)20(24)22-10-8-21(9-11-22)19(23)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3 INCHIAUX=OZFDJYNLTZUREV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107156 SCANS=4722 54.00803 2680.0 61.485081 2723.0 62.826962 3015.0 73.057693 2635.0 90.165443 3038.0 117.680817 2734.0 194.356796 3308.0 200.945679 3154.0 357.109741 16754.0 362.125092 5024.0 377.147003 6143767.0 395.160828 4748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107157 PEPMASS=307.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccccc2Cl)c(OC)c1 INCHI=InChI=1S/C16H15ClO4/c1-20-11-8-14(19)16(15(9-11)21-2)13(18)7-10-5-3-4-6-12(10)17/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=GXIYEKVMSPYQNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107157 SCANS=4723 58.714409 2929.0 62.790531 4176.0 71.096527 3001.0 82.385971 3958.0 90.976723 27430.0 104.264931 2914.0 114.603554 3124.0 121.064507 5037.0 125.01503 2371409.0 137.014923 5202.0 149.01506 19258.0 149.059357 16146.0 153.010101 3195.0 153.054123 12446.0 154.301559 3609.0 155.069626 35306.0 164.046295 128167.0 165.070267 4295.0 166.04071 13637.0 166.077118 4045.0 167.070099 71920.0 177.054077 31936.0 178.116913 3439.0 181.04892 148221.0 181.066254 6314.0 191.025482 14549.0 197.094955 11363.0 201.045822 6485.0 211.074341 5612.0 225.090912 36841.0 226.098358 39187.0 229.041458 36777.0 233.072296 22569.0 239.071274 4768.0 253.084534 16944.0 254.092941 93417.0 258.044708 6525.0 259.014404 33235.0 261.066864 378774.0 271.049957 4102.0 274.038239 472024.0 289.061737 1946052.0 307.072144 3233365.0 308.467163 3831.0 310.117401 3068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107158 PEPMASS=289.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccccc2Cl)c(OC)c1 INCHI=InChI=1S/C16H15ClO4/c1-20-11-8-14(19)16(15(9-11)21-2)13(18)7-10-5-3-4-6-12(10)17/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=GXIYEKVMSPYQNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107158 SCANS=4724 64.652153 2588.0 72.318451 3236.0 89.03862 5744.0 90.976662 164189.0 111.094742 2655.0 121.064743 3690.0 124.653557 3958.0 125.015068 3043102.0 136.197571 3466.0 137.014648 16337.0 149.014435 35907.0 149.059677 21828.0 153.053772 13615.0 158.964355 3584.0 164.046432 163550.0 165.008972 6784.0 165.070038 4916.0 166.041229 29664.0 166.07756 5337.0 177.054413 61179.0 191.025787 17347.0 194.072327 3740.0 197.095047 16026.0 201.046402 12041.0 204.943512 2944.0 210.067139 4267.0 211.074951 20207.0 216.581879 2867.0 220.934036 146138.0 225.09053 46505.0 226.098373 44707.0 229.040939 38555.0 233.071289 26652.0 239.069092 12403.0 243.056305 4376.0 246.044647 4955.0 253.08519 37411.0 254.092911 125851.0 254.12294 4542.0 257.035706 6256.0 258.043976 5313.0 259.014618 40624.0 261.067078 820462.0 271.05072 15224.0 274.038239 609235.0 289.062408 2163766.0 289.151855 175474.0 307.163361 6057.0 328.661255 3093.0 330.178528 14577.0 333.749573 3171.0 575.465149 3137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107159 PEPMASS=350.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-2-methylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(17)5-6-13(10)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=SXCOZSKHLZUXBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107159 SCANS=4725 54.877121 2626.0 66.736938 3097.0 79.054451 11965.0 82.3908 3534.0 92.371277 2911.0 94.041496 3357.0 99.571983 3310.0 106.065201 6075.0 107.049133 39771.0 109.028282 14905.0 122.036209 4712.0 124.051819 521623.0 125.985107 3134.0 133.05162 3326.0 136.974442 2966.0 137.060303 2869.0 139.075256 706290.0 152.635147 2909.0 155.070694 10724.0 157.959579 4941.0 165.054535 1559395.0 168.943283 3477.0 183.975449 195558.0 211.970093 78611.0 248.899551 3162.0 270.112701 4560.0 271.120514 12036.0 306.163147 3437.0 308.97345 6815.0 343.776184 2573.0 350.038025 2755629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107160 PEPMASS=372.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-2-methylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(17)5-6-13(10)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=SXCOZSKHLZUXBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107160 SCANS=4726 78.516273 2229.0 90.97673 4631.0 107.316727 2613.0 159.755554 3015.0 185.383286 2690.0 199.751587 2515.0 220.998047 2494.0 289.524017 2403.0 372.020081 758174.0 390.034149 3645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107161 PEPMASS=445.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-4-oxochromen-3-yl decanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)Oc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O INCHI=InChI=1S/C26H30O5/c1-3-4-5-6-7-8-9-14-23(27)31-26-24(28)21-12-10-11-13-22(21)30-25(26)19-15-17-20(29-2)18-16-19/h10-13,15-18H,3-9,14H2,1-2H3 INCHIAUX=ZEKYDSPAXXMQPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107161 SCANS=4727 52.754341 2880.0 63.74963 3178.0 75.779091 3608.0 79.224373 2977.0 80.181999 3086.0 80.188141 2807.0 88.821083 2968.0 90.976219 5110.0 104.282059 3480.0 234.201996 3311.0 290.053497 39817.0 291.062347 332731.0 332.089874 7071.0 442.785309 4965.0 445.198151 7556881.0 447.632843 3907.0 463.20993 4183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107162 PEPMASS=423.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-4-oxochromen-3-yl decanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)Oc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O INCHI=InChI=1S/C26H30O5/c1-3-4-5-6-7-8-9-14-23(27)31-26-24(28)21-12-10-11-13-22(21)30-25(26)19-15-17-20(29-2)18-16-19/h10-13,15-18H,3-9,14H2,1-2H3 INCHIAUX=ZEKYDSPAXXMQPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107162 SCANS=4728 57.070389 72989.0 60.060741 3457.0 64.403122 3386.0 67.054642 25172.0 69.070213 14019.0 71.085876 150887.0 71.488853 3807.0 81.070084 60588.0 83.086029 3706.0 85.016296 3277.0 85.095787 4538.0 85.101379 84131.0 95.085701 73629.0 105.033333 8595.0 107.049072 32139.0 114.498978 3728.0 121.02832 16872.0 121.610329 4015.0 133.028336 7730.0 135.043945 8726.0 136.211792 3751.0 137.132248 18721.0 140.633301 3573.0 155.142914 72160.0 195.079208 3568.0 226.062531 7445.0 237.055771 4441.0 254.056824 50057.0 268.072296 14464.0 269.080475 13823335.0 314.136902 4762.0 423.215729 995644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107163 PEPMASS=334.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-bromophenyl)-6-chlorochromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2Br)oc2ccc(Cl)cc12 INCHI=InChI=1S/C15H8BrClO2/c16-12-4-2-1-3-10(12)15-8-13(18)11-7-9(17)5-6-14(11)19-15/h1-8H INCHIAUX=QKMNJWQDYXKCNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107163 SCANS=4729 51.27808 3700.0 63.582561 3265.0 66.750198 3689.0 73.964943 3550.0 75.480598 3532.0 79.131264 3131.0 86.999619 8041.0 92.388634 4398.0 96.07679 4110.0 97.25444 3617.0 102.046822 5014.0 126.994453 5578.0 129.009842 19865.0 130.071564 3844.0 139.005844 3840.0 154.97554 5737.0 154.989243 129424.0 160.016006 4767.0 165.07045 38388.0 171.992126 15856.0 172.999374 26852.0 180.965515 38303.0 182.94368 8678.0 193.066269 7097.0 199.031479 8604.0 200.038086 5505.0 206.943802 22291.0 212.039093 93219.0 221.059464 19422.0 222.110504 4152.0 228.033539 95649.0 255.020111 62567.0 256.029053 34663.0 267.009216 5262.0 271.983948 7150.0 299.977936 8085.0 315.817474 4994.0 333.370819 20763.0 333.942627 12325.0 334.946625 20869178.0 336.532654 21984.0 336.577576 6034.0 375.974365 17009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107164 PEPMASS=428.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-({4-[2-(4-methylpiperidyl)-2-oxoethyl]piperazinyl}methyl)chromen-2- one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCC(C)CC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-3-30-20-4-5-22-21(15-20)19(14-24(29)31-22)16-25-10-12-26(13-11-25)17-23(28)27-8-6-18(2)7-9-27/h4-5,14-15,18H,3,6-13,16-17H2,1-2H3 INCHIAUX=GCDMXMNGOCMWHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107164 SCANS=4730 51.381882 2192.0 63.712261 2537.0 65.221138 2401.0 70.065247 11139.0 71.740547 2535.0 82.053352 3067.0 97.076027 99215.0 98.083763 4645.0 104.295418 2533.0 110.981071 2877.0 128.732971 2461.0 137.910645 2561.0 205.520996 2364.0 301.154083 117673.0 338.621857 2835.0 397.168335 2702.0 428.253479 361631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107165 PEPMASS=450.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-({4-[2-(4-methylpiperidyl)-2-oxoethyl]piperazinyl}methyl)chromen-2- one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCC(C)CC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-3-30-20-4-5-22-21(15-20)19(14-24(29)31-22)16-25-10-12-26(13-11-25)17-23(28)27-8-6-18(2)7-9-27/h4-5,14-15,18H,3,6-13,16-17H2,1-2H3 INCHIAUX=GCDMXMNGOCMWHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107165 SCANS=4731 50.123341 2818.0 60.72538 2605.0 66.485313 2946.0 71.713928 2662.0 79.461014 2925.0 92.388573 3506.0 104.296188 3395.0 131.337769 2674.0 158.089096 3039.0 172.386887 2933.0 173.329483 2725.0 173.785522 2843.0 246.157181 51707.0 246.184082 3703.0 301.680206 3127.0 450.235626 3720272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107166 PEPMASS=417.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CYPROTERONE ACETATE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C INCHI=InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1 INCHIAUX=UWFYSQMTEOIJJG-FDTZYFLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107166 SCANS=4732 57.070061 3453.0 57.283459 3029.0 58.964291 3773.0 59.049149 4988.0 62.133148 3099.0 63.51775 3580.0 66.539268 3336.0 66.597153 3279.0 67.054367 8243.0 69.033539 5868.0 69.069962 6977.0 73.945709 3634.0 79.054161 14384.0 81.070007 29450.0 83.048988 5350.0 85.028397 7064.0 85.064667 17201.0 91.054443 26879.0 93.06958 35751.0 95.048721 13457.0 95.08548 25661.0 97.064468 14595.0 99.07988 14348.0 105.069817 62917.0 107.049133 6575.0 107.085442 51165.0 109.064018 14676.0 109.101089 24450.0 117.069397 22900.0 119.085648 54296.0 120.734734 3883.0 121.064697 45131.0 121.101242 45690.0 123.080063 12792.0 123.116524 13760.0 129.069305 14852.0 131.085373 41453.0 133.064423 6589.0 133.089859 7653.0 133.101013 182988.0 135.079819 6550.0 135.116241 14767.0 136.192276 4015.0 141.046036 4449.0 141.068832 5220.0 141.56572 3382.0 143.085571 43057.0 145.064453 33691.0 145.100967 95726.0 147.080276 43825.0 147.116653 308441.0 149.095856 14553.0 151.111221 7456.0 155.026108 4316.0 155.061981 4297.0 155.085037 31118.0 156.092178 4214.0 157.040833 18221.0 157.063843 5485.0 157.100998 49818.0 158.072006 5809.0 159.080139 18944.0 159.116714 45674.0 161.09549 22451.0 163.074661 5369.0 163.111618 14802.0 165.045731 4192.0 165.127365 4707.0 167.025299 14277.0 167.084763 15466.0 168.093109 4710.0 169.041626 7057.0 169.101181 34167.0 171.080551 24598.0 171.116333 47963.0 173.094772 15694.0 175.075531 4667.0 175.111526 90179.0 177.045517 14356.0 177.126724 21363.0 179.024948 5247.0 179.06192 4405.0 179.084213 5589.0 180.093033 4570.0 181.041382 65890.0 181.078079 39225.0 181.099701 30468.0 182.107574 12378.0 183.056671 26126.0 183.080688 7558.0 183.11618 44148.0 185.096115 60434.0 185.132324 8303.0 187.074463 23708.0 187.111694 18472.0 189.045715 8501.0 189.089844 7273.0 189.126282 16436.0 191.025284 7799.0 191.061249 6292.0 193.041138 29650.0 193.100586 23589.0 195.056763 27266.0 195.077194 5645.0 195.116394 35467.0 196.124023 8239.0 197.096237 24290.0 197.132507 26991.0 199.111572 16950.0 201.046417 4207.0 201.126968 52566.0 203.06192 8207.0 204.093323 6914.0 205.041061 76266.0 205.077942 6272.0 205.10112 17925.0 206.109207 5438.0 207.056229 18002.0 207.116364 19572.0 208.124969 5927.0 209.074097 5693.0 209.095367 22554.0 209.131805 15629.0 210.105133 3692.0 211.111526 5633.0 213.090164 8418.0 213.127197 6761.0 215.06192 8173.0 217.077042 15877.0 217.098984 6004.0 218.107834 5221.0 219.03688 4337.0 219.057602 76582.0 219.094437 5070.0 219.116699 34719.0 220.123932 7878.0 221.072571 11557.0 221.095016 5625.0 221.132416 39796.0 222.140747 5328.0 223.110992 23619.0 223.147659 6411.0 225.126785 17790.0 227.060944 5674.0 227.105942 21895.0 229.076279 4668.0 230.084991 3551.0 231.05661 7661.0 231.092773 5434.0 231.116974 7412.0 232.124741 7100.0 233.072891 4755.0 233.106598 3504.0 233.132462 24254.0 234.140259 4960.0 235.089874 26341.0 235.112122 14002.0 235.148087 67436.0 236.117996 5497.0 236.154755 4424.0 237.126526 44272.0 237.162796 23919.0 241.07637 4367.0 245.072495 6690.0 245.106903 6282.0 245.132385 17154.0 246.139359 19540.0 247.146347 16144.0 248.154312 6394.0 249.130096 24182.0 249.163818 35080.0 250.135513 27753.0 250.170166 21968.0 251.142227 43498.0 251.179123 27755.0 253.156952 6493.0 255.09166 5585.0 257.1073 7059.0 259.086304 4830.0 259.147156 17916.0 260.154999 23160.0 261.131073 6418.0 261.163177 93320.0 262.13559 7343.0 263.1427 115449.0 264.149994 16876.0 265.159149 4848.0 269.073059 6522.0 271.0914 5301.0 271.123383 6824.0 273.102722 8502.0 275.17804 15338.0 277.15802 175528.0 278.166412 109873.0 279.173828 418605.0 281.109131 4559.0 285.102386 5683.0 285.163757 14411.0 286.929016 3695.0 287.119171 5683.0 288.150513 7351.0 293.154236 6475.0 293.189392 17415.0 295.124969 6615.0 296.133514 7252.0 297.141052 25833.0 298.110962 3804.0 299.119019 56210.0 303.174164 88684.0 306.161774 4687.0 313.134521 285149.0 314.142517 180085.0 315.150299 196871.0 321.184357 303548.0 331.149231 4256.0 339.151031 54489.0 357.160828 904046.0 375.171051 5240.0 417.181976 5808420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107167 PEPMASS=248.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-3-methyl-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(C)c(O)c2c1 INCHI=InChI=1S/C13H13NO4/c1-3-18-13(17)8-4-5-10-9(6-8)11(15)7(2)12(16)14-10/h4-6H,3H2,1-2H3,(H2,14,15,16) INCHIAUX=FEDDLCOMYQAPDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107167 SCANS=4733 50.789051 3284.0 58.360008 3401.0 73.940758 3823.0 92.362228 4892.0 118.636269 3779.0 130.064346 7832.0 156.044281 16475.0 158.059082 5724.0 164.034149 53824.0 174.054459 84101.0 175.039963 3975.0 175.046509 7096.0 175.064102 57107.0 176.070221 28525.0 192.066727 7856.0 202.049118 49441.0 202.085861 19636.0 220.060196 7070939.0 247.08696 16166.0 248.091293 15198557.0 249.102295 13303.0 249.132111 5303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107168 PEPMASS=246.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-3-methyl-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(C)c(O)c2c1 INCHI=InChI=1S/C13H13NO4/c1-3-18-13(17)8-4-5-10-9(6-8)11(15)7(2)12(16)14-10/h4-6H,3H2,1-2H3,(H2,14,15,16) INCHIAUX=FEDDLCOMYQAPDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107168 SCANS=4734 57.38052 2487.0 66.746223 2413.0 69.966187 2175.0 82.40078 2209.0 86.723846 2301.0 174.055908 130725.0 195.62207 2394.0 218.045685 94621.0 246.077072 736505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107169 PEPMASS=493.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-3-methyl-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(C)c(O)c2c1 INCHI=InChI=1S/C13H13NO4/c1-3-18-13(17)8-4-5-10-9(6-8)11(15)7(2)12(16)14-10/h4-6H,3H2,1-2H3,(H2,14,15,16) INCHIAUX=FEDDLCOMYQAPDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107169 SCANS=4735 66.01709 2329.0 104.294121 2689.0 135.987152 3156.0 147.171829 2452.0 174.056244 9930.0 208.888367 5154.0 218.046173 5501.0 246.077225 198203.0 292.42334 2685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107170 PEPMASS=495.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-3-methyl-2-oxohydroquinoline-6-carboxylate CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(C)c(O)c2c1 INCHI=InChI=1S/C13H13NO4/c1-3-18-13(17)8-4-5-10-9(6-8)11(15)7(2)12(16)14-10/h4-6H,3H2,1-2H3,(H2,14,15,16) INCHIAUX=FEDDLCOMYQAPDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107170 SCANS=4736 56.368771 2594.0 69.788933 2286.0 73.013496 2297.0 82.389893 2303.0 92.36647 3003.0 109.248993 2996.0 211.586975 4724.0 220.060425 81957.0 248.091476 439127.0 423.60144 2799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107171 PEPMASS=291.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-4-[(4-chlorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C16H15ClO3/c1-11(18)13-5-8-15(16(9-13)19-2)20-10-12-3-6-14(17)7-4-12/h3-9H,10H2,1-2H3 INCHIAUX=PKCZFUBMPFFRFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107171 SCANS=4737 89.03862 14229.0 90.046989 3731.0 92.368874 4341.0 108.119186 3124.0 123.044273 4032.0 124.055672 4342.0 125.015282 6439604.0 155.026367 4585.0 165.054428 13991.0 189.046097 4058.0 204.663361 3135.0 217.040436 4145.0 231.056915 22433.0 249.069092 21856.0 259.052032 81934.0 263.082581 11112.0 291.077911 1365919.0 291.193298 16740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107172 PEPMASS=289.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-acetyl-4-[(4-chlorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C16H15ClO3/c1-11(18)13-5-8-15(16(9-13)19-2)20-10-12-3-6-14(17)7-4-12/h3-9H,10H2,1-2H3 INCHIAUX=PKCZFUBMPFFRFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107172 SCANS=4738 59.389278 1815.0 64.037712 1942.0 71.219849 2184.0 92.382973 2750.0 93.344109 2372.0 112.985809 10327.0 118.655693 2252.0 140.559372 2179.0 174.955612 2678.0 204.98938 3189.0 248.978714 3893.0 274.040253 96425.0 288.992676 16968.0 289.063782 193187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107173 PEPMASS=121.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxybenzaldehyde CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1ccc(O)cc1 INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107173 SCANS=4739 50.756031 122192.0 50.945339 133040.0 55.804039 138446.0 57.432159 158335.0 58.447029 137520.0 82.38871 165124.0 91.018784 306645.0 92.362984 160141.0 93.034698 1005273.0 108.021667 1481081.0 114.437134 141786.0 121.029556 121789848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107174 PEPMASS=123.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxybenzaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1ccc(O)cc1 INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107174 SCANS=4740 51.023899 122166.0 53.039299 3237228.0 53.04195 155440.0 58.121059 95581.0 60.875881 80012.0 67.054932 514923.0 73.944603 107629.0 77.039307 87826.0 77.470512 87736.0 81.034019 436497.0 92.358963 85168.0 95.04969 48819476.0 105.045151 513011.0 118.640083 96808.0 123.044296 21079492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107175 PEPMASS=105.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxybenzaldehyde CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1ccc(O)cc1 INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107175 SCANS=4741 51.02372 606370.0 53.03933 11293656.0 55.01849 645817.0 58.272709 55673.0 68.99749 63722.0 70.252777 51706.0 75.734909 62977.0 77.039238 595119.0 81.034081 1341377.0 87.815331 54265.0 95.049667 5617297.0 98.945778 63238.0 105.033928 14363143.0 105.045227 1388150.0 113.017197 69063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107176 PEPMASS=175.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107176 SCANS=4742 51.995651 194156.0 52.384491 170845.0 53.113731 168334.0 54.305241 216885.0 92.363892 204736.0 104.271713 222555.0 118.640404 204599.0 129.85759 228378.0 130.065369 177693456.0 158.060196 13503334.0 175.086609 8795719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107177 PEPMASS=197.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107177 SCANS=4743 57.556561 67450.0 65.140823 54242.0 92.366913 60291.0 96.007339 54764.0 118.641907 61618.0 139.727676 56396.0 197.068497 5323914.0 212.218628 71300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107178 PEPMASS=173.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107178 SCANS=4744 56.798111 2629.0 65.148216 2077.0 65.478172 2331.0 82.065468 2426.0 92.359612 2779.0 104.270103 2969.0 105.165253 2496.0 124.876999 2515.0 128.050903 21240.0 128.878342 52891.0 129.058395 2271.0 130.06636 866922.0 137.717972 2645.0 144.045364 3941.0 146.061478 10630.0 154.947723 14426.0 157.95137 2635.0 161.048187 3007.0 172.041885 2768.0 172.831421 13038.0 173.072205 1866248.0 173.670547 2892.0 174.055893 3854.0 177.806427 2519.0 187.914536 2461.0 369.630096 2515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107179 PEPMASS=329.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Benzyl-7-hydroxy-3-phenylcoumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C22H16O3/c23-17-11-12-18-19(13-15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)22(24)25-20(18)14-17/h1-12,14,23H,13H2 INCHIAUX=UDGDPGYTQSJHSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107179 SCANS=4745 54.333469 2911.0 68.99733 4143.0 91.054413 291989.0 98.984207 54840.0 104.272041 3550.0 105.033493 26030.0 123.043991 37308.0 128.899597 3293.0 137.024017 3905.0 147.529358 2947.0 153.070312 5849.0 167.085541 137376.0 174.992294 17869.0 176.988678 3997.0 177.069855 21207.0 178.077774 17221.0 179.085968 30455.0 181.065002 49083.0 183.080261 14732.0 191.085541 167662.0 192.093155 32324.0 194.072906 6698.0 195.08046 334748.0 205.064651 18606.0 207.080414 255758.0 210.068008 12911.0 212.318222 5269.0 219.079239 4729.0 223.075272 793102.0 225.053375 3812.0 251.070068 721109.0 252.996552 4643.0 283.111084 5410.0 286.097473 15742.0 301.122284 12798.0 328.107666 14311.0 329.116913 7274442.0 330.530518 3238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107180 PEPMASS=327.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Benzyl-7-hydroxy-3-phenylcoumarin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C22H16O3/c23-17-11-12-18-19(13-15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)22(24)25-20(18)14-17/h1-12,14,23H,13H2 INCHIAUX=UDGDPGYTQSJHSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107180 SCANS=4746 56.136581 13022.0 79.992157 13625.0 82.392227 15129.0 91.018791 29326.0 92.842796 13461.0 117.03492 57324.0 135.008804 337830.0 153.019119 56081.0 165.070862 138284.0 176.094284 15119.0 181.06604 67511.0 191.086502 136277.0 198.448654 16178.0 208.052902 371485.0 209.060776 8688089.0 221.770035 15355.0 235.03978 33081.0 242.987045 25022.0 249.057297 64102.0 257.096985 22704.0 259.109589 45741.0 283.080322 24247.0 283.112 246398.0 285.091919 60360.0 299.106567 58314.0 325.080597 19576.0 325.560089 24715.0 326.094635 91487.0 327.1026 73544288.0 328.652863 19025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107181 PEPMASS=351.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Benzyl-7-hydroxy-3-phenylcoumarin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C22H16O3/c23-17-11-12-18-19(13-15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)22(24)25-20(18)14-17/h1-12,14,23H,13H2 INCHIAUX=UDGDPGYTQSJHSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107181 SCANS=4747 53.544369 2250.0 57.08609 2987.0 67.01651 2673.0 73.946838 3296.0 82.999496 2878.0 90.976517 5092.0 120.370117 2692.0 124.051697 27116.0 125.05513 19655.0 136.200089 2872.0 139.075699 38356.0 140.078827 40657.0 165.054489 74515.0 165.079376 2846.0 166.057999 91703.0 180.16481 2936.0 183.975388 5597.0 184.979324 4079.0 211.970901 4069.0 212.973129 4283.0 215.779663 2746.0 221.037369 2831.0 351.043243 314155.0 351.09845 3140276.0 369.110413 19868.0 392.125031 86803.0 393.136322 2940.0 408.08844 3023.0 591.552551 2985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107182 PEPMASS=655.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Benzyl-7-hydroxy-3-phenylcoumarin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C22H16O3/c23-17-11-12-18-19(13-15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)22(24)25-20(18)14-17/h1-12,14,23H,13H2 INCHIAUX=UDGDPGYTQSJHSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107182 SCANS=4748 58.555271 2683.0 65.601357 2621.0 82.40094 3592.0 88.414787 3266.0 92.379341 4585.0 104.286888 3879.0 111.358597 2996.0 118.653503 3858.0 154.811676 3031.0 157.965744 3447.0 209.059708 28446.0 327.102386 714842.0 570.747009 3189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107183 PEPMASS=239.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-bromoindol-3-yl)ethylamine, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2ccc(Br)cc12 INCHI=InChI=1S/C10H11BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2 INCHIAUX=CGHUQJRRADEHTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107183 SCANS=4749 61.535351 3897.0 71.526611 4667.0 74.09668 8689.0 89.039047 5961.0 115.055367 23160.0 142.066071 8190.0 143.072968 3483454.0 175.063248 8643.0 195.976044 20046.0 209.991821 104066.0 220.984787 18443.0 221.136658 38167.0 221.991196 38533740.0 222.853882 39089.0 239.017654 760524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107184 PEPMASS=237.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-bromoindol-3-yl)ethylamine, chloride CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2ccc(Br)cc12 INCHI=InChI=1S/C10H11BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2 INCHIAUX=CGHUQJRRADEHTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107184 SCANS=4750 66.760811 1971.0 66.764893 2195.0 78.918571 57726.0 88.919327 2000.0 92.407417 2125.0 100.498093 2139.0 103.920097 13762.0 104.318771 2070.0 104.920288 3201.0 118.690979 2212.0 128.256531 2116.0 190.852966 2515.0 191.930313 2310.0 236.983444 10624.0 237.003311 278214.0 296.815002 2169.0 403.296448 2649.0 485.803131 2171.0 487.781738 2192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107185 PEPMASS=342.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-N-(4-chlorophenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)Nc3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C19H20ClN3O/c1-12-3-8-18-17(11-12)16(13(2)22-18)9-10-21-19(24)23-15-6-4-14(20)5-7-15/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,24) INCHIAUX=WRCKFJVCWRAFLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107185 SCANS=4751 66.73822 4425.0 68.034393 5673.0 74.694504 3807.0 75.893593 3727.0 93.057701 35852.0 99.838173 4233.0 128.026169 1695091.0 130.023483 8398.0 131.074356 8503.0 131.085602 41625.0 132.022415 4330.0 144.08075 234978.0 145.085571 6571.0 145.100937 8801.0 146.096649 26111.0 155.085953 6414.0 156.082275 22849.0 157.088547 407583.0 158.096313 40138.0 159.099777 8986.0 160.111725 38905.0 170.096481 376277.0 171.031998 16739.0 171.10408 52592.0 171.526352 5702.0 172.112015 15641082.0 187.122864 342214.0 188.126251 22776.0 189.138977 156454.0 197.04747 122613.0 197.107071 28411.0 198.09166 52551.0 209.250458 8868.0 213.102493 53130.0 215.117813 9460605.0 215.941254 5786.0 283.509766 4804.0 308.165131 7203.0 342.136688 1516750.0 347.598785 4333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107186 PEPMASS=386.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-N-(4-chlorophenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)Nc3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C19H20ClN3O/c1-12-3-8-18-17(11-12)16(13(2)22-18)9-10-21-19(24)23-15-6-4-14(20)5-7-15/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,24) INCHIAUX=WRCKFJVCWRAFLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107186 SCANS=4752 53.654301 2550.0 56.848351 2596.0 89.117493 2434.0 111.073914 2636.0 112.985771 4629.0 126.011642 273370.0 146.050461 2935.0 155.984009 3211.0 187.124191 1169381.0 188.81015 2689.0 194.867371 3094.0 211.263672 3760.0 213.103455 156535.0 247.319977 2642.0 340.122284 1148931.0 386.000031 4589.0 386.05365 3384.0 386.12973 20151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107187 PEPMASS=364.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-N-(4-chlorophenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)Nc3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C19H20ClN3O/c1-12-3-8-18-17(11-12)16(13(2)22-18)9-10-21-19(24)23-15-6-4-14(20)5-7-15/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,24) INCHIAUX=WRCKFJVCWRAFLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107187 SCANS=4753 50.53722 2925.0 66.744118 3662.0 73.954773 2963.0 82.400177 3112.0 92.379066 3629.0 93.505814 3306.0 118.655403 2950.0 140.746475 2745.0 145.756516 2859.0 172.112061 19079.0 173.107971 13566.0 185.397369 3368.0 186.115555 13400.0 202.743561 3679.0 211.120377 18527.0 237.566406 3472.0 316.792694 3291.0 360.50943 3544.0 362.326385 3998.0 364.118256 7476282.0 365.92334 4277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107188 PEPMASS=340.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-N-(4-chlorophenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)Nc3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C19H20ClN3O/c1-12-3-8-18-17(11-12)16(13(2)22-18)9-10-21-19(24)23-15-6-4-14(20)5-7-15/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,24) INCHIAUX=WRCKFJVCWRAFLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107188 SCANS=4754 60.54092 3405.0 66.004257 2903.0 82.399597 3760.0 89.502838 3034.0 104.601562 2914.0 116.024567 2881.0 118.657837 3272.0 126.011749 1425366.0 158.097321 4093.0 170.001495 3636.0 173.147293 3685.0 187.124298 5285337.0 213.103561 421933.0 257.62146 3263.0 340.122375 434949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107189 PEPMASS=314.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-1,3-diphenylhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C21H15NO2/c23-20-17-13-7-8-14-18(17)22(16-11-5-2-6-12-16)21(24)19(20)15-9-3-1-4-10-15/h1-14,23H INCHIAUX=YWEIHGYPWBJOHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107189 SCANS=4755 55.507771 2587.0 57.71796 2655.0 66.736397 2884.0 68.857536 3253.0 71.182877 2825.0 84.959602 3420.0 176.553894 2863.0 180.081268 13235.0 196.075668 156073.0 208.075821 16919.0 220.075623 66497.0 238.085052 12556.0 267.931152 4880.0 285.937836 3956.0 296.106354 20371.0 312.679657 6292.0 313.109924 6399.0 314.117035 6253512.0 315.56488 4364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107190 PEPMASS=312.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-hydroxy-1,3-diphenylhydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C21H15NO2/c23-20-17-13-7-8-14-18(17)22(16-11-5-2-6-12-16)21(24)19(20)15-9-3-1-4-10-15/h1-14,23H INCHIAUX=YWEIHGYPWBJOHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107190 SCANS=4756 61.54982 2558.0 64.560608 2859.0 67.564934 2565.0 92.389008 2382.0 117.035049 3618.0 165.919632 2476.0 174.956024 3456.0 175.959793 4425.0 209.487732 5055.0 266.097839 4835.0 268.112701 28150.0 312.103302 1675716.0 391.843079 2513.0 433.271759 2906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107191 PEPMASS=336.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-1,3-diphenylhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C21H15NO2/c23-20-17-13-7-8-14-18(17)22(16-11-5-2-6-12-16)21(24)19(20)15-9-3-1-4-10-15/h1-14,23H INCHIAUX=YWEIHGYPWBJOHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107191 SCANS=4757 82.387688 3671.0 92.36097 3121.0 102.091072 4204.0 118.63829 4123.0 123.1166 5951.0 143.094543 3086.0 193.13913 3944.0 283.261932 4924.0 302.895172 5471.0 336.09906 3845626.0 354.10907 21007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107192 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(C)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O4/c1-10-3-8-13-14(9-10)21-17(16(19)15(13)18)11-4-6-12(20-2)7-5-11/h3-9,19H,1-2H3 INCHIAUX=HRLZMYLZXBEKDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107192 SCANS=4758 55.7514 2669.0 71.342323 2542.0 77.218033 3057.0 107.048897 17328.0 115.377586 2684.0 119.049072 78146.0 119.057907 5838.0 121.064774 67527.0 135.043869 135801.0 135.055603 4319.0 147.044174 44367.0 165.054703 11017.0 199.111511 3820.0 209.095642 6686.0 212.082596 16430.0 223.075012 12295.0 227.106522 20376.0 240.077637 72299.0 251.06929 28526.0 253.056793 3050.0 254.095383 3804.0 268.072083 198361.0 281.873352 4753.0 283.096008 8251092.0 284.327576 4306.0 284.356201 3978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107193 PEPMASS=324.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dichlorophenyl)(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(Cl)cc(Cl)c2)cc1OC INCHI=InChI=1S/C15H13Cl2NO3/c1-20-13-4-3-9(5-14(13)21-2)15(19)18-12-7-10(16)6-11(17)8-12/h3-8H,1-2H3,(H,18,19) INCHIAUX=HALSRJIYUZLPOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107193 SCANS=4759 73.957069 2886.0 82.404137 3000.0 105.022324 3164.0 106.992111 2556.0 107.626457 2934.0 119.947006 9150.0 129.975479 3895.0 202.024673 3099.0 230.52327 2515.0 279.993164 29484.0 293.973267 185630.0 305.010071 12019.0 307.988617 106961.0 308.996552 109799.0 312.07373 2598.0 324.020142 827248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107194 PEPMASS=326.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dichlorophenyl)(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(Cl)cc(Cl)c2)cc1OC INCHI=InChI=1S/C15H13Cl2NO3/c1-20-13-4-3-9(5-14(13)21-2)15(19)18-12-7-10(16)6-11(17)8-12/h3-8H,1-2H3,(H,18,19) INCHIAUX=HALSRJIYUZLPOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107194 SCANS=4760 77.03582 3618.0 79.054482 4690.0 82.392647 3593.0 92.026207 2912.0 98.036133 3496.0 107.049187 31823.0 108.057251 3714.0 109.028236 3745.0 122.036652 5165.0 124.051949 270325.0 126.031372 5863.0 139.075409 701832.0 159.972168 6186.0 165.054703 3438654.0 178.574188 3436.0 180.654144 2693.0 187.966507 36584.0 188.910187 3353.0 220.629593 2940.0 326.034241 3469299.0 474.752289 3113.0 595.271057 3332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107195 PEPMASS=359.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dichlorophenyl)(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(Cl)cc(Cl)c2)cc1OC INCHI=InChI=1S/C15H13Cl2NO3/c1-20-13-4-3-9(5-14(13)21-2)15(19)18-12-7-10(16)6-11(17)8-12/h3-8H,1-2H3,(H,18,19) INCHIAUX=HALSRJIYUZLPOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107195 SCANS=4761 55.159199 1994.0 73.955742 3011.0 104.291634 3511.0 110.087486 2265.0 120.860153 2321.0 207.876205 14770.0 244.016342 2514.0 277.831909 2600.0 279.994812 17048.0 293.610107 2503.0 293.972687 77285.0 303.262543 2955.0 305.01062 5416.0 307.988892 71154.0 308.027466 3913.0 308.996765 135058.0 324.020233 1107876.0 359.989807 5500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107196 PEPMASS=192.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Nitrocinnamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+ INCHIAUX=WWXMVRYHLZMQIG-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107196 SCANS=4762 60.53941 14028.0 61.988071 20922.0 64.184792 10933.0 65.03936 47895.0 66.034508 18188.0 67.018692 115978.0 76.019127 107275.0 78.034698 26182.0 79.018639 11896.0 90.034813 825008.0 91.018837 201527.0 92.050636 130954.0 92.379822 14351.0 93.034508 806869.0 95.013893 68272.0 95.050087 43205.0 102.035133 84227.0 104.289642 15235.0 105.022034 2361225.0 105.035042 74709.0 108.021843 66541.0 109.02951 12842.0 117.034599 336946.0 118.02993 786110.0 118.040421 30514.0 118.042862 22004.0 118.650383 11601.0 120.045464 135392.0 121.029579 2898027.0 123.008774 13373.0 131.037628 194454.0 132.021271 12524.0 133.029724 54195.0 134.037476 1146829.0 138.018982 18687.0 146.024231 19312.0 147.03273 388499.0 148.040604 6124994.0 149.024445 119743.0 164.034988 88977.0 166.051163 1502442.0 179.022903 11920.0 189.067047 42996.0 192.030518 9432923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107197 PEPMASS=385.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Nitrocinnamic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+ INCHIAUX=WWXMVRYHLZMQIG-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107197 SCANS=4763 56.742859 2378.0 73.954727 2687.0 90.03466 4632.0 93.03392 2932.0 103.920273 2613.0 104.286034 3350.0 105.021828 17295.0 112.985687 26164.0 118.029823 3364.0 121.029457 19770.0 134.037094 5191.0 148.040375 75522.0 154.973572 4173.0 164.159729 2532.0 166.051682 19377.0 180.973434 2809.0 192.030533 1361471.0 208.715683 4826.0 208.736801 7495.0 248.961258 15279.0 262.775238 2748.0 385.18512 3473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107198 PEPMASS=613.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1563295 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c([O-])c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C.[Na+] INCHI=InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26?,28+,31?,33-,34+;/m1./s1 INCHIAUX=RDHDUYAKDYQPEW-SUNJJJOWSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107198 SCANS=4764 53.101429 4386.0 68.156952 20993.0 72.268021 4617.0 73.953293 6869.0 92.372833 4656.0 95.085083 20473.0 113.095383 6773.0 121.100739 4834.0 128.068146 5041.0 141.090714 7840.0 179.142883 8074.0 179.555847 5221.0 221.153793 5608.0 241.083359 6789.0 259.094513 51597.0 259.166046 21367.0 261.181824 122617.0 263.161102 190315.0 277.177307 7239.0 301.212616 5742.0 315.2276 9989.0 317.206848 20973.0 323.160828 35150.0 326.997955 5722.0 329.209534 7240.0 341.171417 19487.0 347.217224 23879.0 359.25473 1227371.0 365.228119 7570.0 371.253235 6993.0 377.265259 5270963.0 399.241577 13955.0 399.28891 23477.0 413.302032 57419.0 431.310181 22928.0 437.266266 8777.0 461.265442 269372.0 463.244507 436676.0 473.303131 61373.0 479.27533 192600.0 481.254333 306413.0 497.283905 6583.0 499.269348 19960.0 517.333008 6094.0 531.342712 19073.0 533.357178 23201.0 541.324524 6456.0 551.368103 19331.0 559.338074 729544.0 569.375183 5162.0 577.348267 695549.0 595.359375 990584.0 609.441223 10353.0 613.369812 17380378.0 617.342346 10671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107199 PEPMASS=1225.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1563295 CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c([O-])c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C.[Na+] INCHI=InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26?,28+,31?,33-,34+;/m1./s1 INCHIAUX=RDHDUYAKDYQPEW-SUNJJJOWSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107199 SCANS=4765 86.018753 10357.0 93.069351 10322.0 95.085197 14758.0 99.107986 10469.0 104.281487 17208.0 138.023438 11270.0 209.006668 37827.0 259.093506 128453.0 259.166443 54174.0 261.181274 229585.0 263.161041 325484.0 281.072571 21502.0 303.158142 16577.0 315.229431 18470.0 317.207336 25849.0 323.160065 57777.0 329.207825 19682.0 341.17099 52431.0 347.218109 73640.0 359.254608 3620610.0 360.256683 19850.0 377.265045 12353005.0 378.266693 81732.0 399.241028 110269.0 399.299561 18191.0 405.261566 39408.0 406.260742 13399.0 413.301544 121076.0 437.260315 19489.0 461.26474 594708.0 463.243835 837537.0 473.302246 150611.0 479.275146 694915.0 481.254486 1064829.0 497.287201 64864.0 499.265472 76609.0 515.342896 15395.0 517.327148 17159.0 531.339844 25771.0 533.349304 77069.0 541.325439 18203.0 551.362427 75928.0 559.33783 2483441.0 560.345886 20515.0 569.377563 26494.0 577.348389 4377619.0 578.348511 24455.0 595.358948 2336475.0 596.363159 23508.0 609.378174 12693.0 609.474487 17940.0 613.369385 42993424.0 614.373047 454735.0 617.306274 19395.0 617.406189 18034.0 635.351013 238788.0 1225.731689 13316958.0 1226.734131 271825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107200 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1563295 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c([O-])c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C.[Na+] INCHI=InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26?,28+,31?,33-,34+;/m1./s1 INCHIAUX=RDHDUYAKDYQPEW-SUNJJJOWSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107200 SCANS=4766 50.835892 2931.0 55.82452 2644.0 62.78368 3218.0 73.971359 3426.0 90.421082 2842.0 99.080971 15161.0 121.065163 19242.0 153.128448 4333.0 173.097473 30612.0 189.092026 6060.0 191.107605 57121.0 196.085175 3093.0 208.926102 2950.0 217.086884 4092.0 235.097565 242683.0 274.586517 3197.0 303.403839 4357.0 303.439606 10047.0 370.965607 3352.0 431.300262 3293.0 487.530945 3168.0 528.670349 3251.0 571.362488 12548.0 589.375305 834397.0 657.36322 306432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107201 PEPMASS=647.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1563295 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c([O-])c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C.[Na+] INCHI=InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26?,28+,31?,33-,34+;/m1./s1 INCHIAUX=RDHDUYAKDYQPEW-SUNJJJOWSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107201 SCANS=4767 60.891071 2769.0 77.356178 2639.0 99.081337 3665.0 118.677383 3116.0 121.065933 3825.0 158.003235 3312.0 173.096725 6043.0 191.107422 16799.0 197.727509 3138.0 235.097473 71494.0 260.470154 2944.0 293.057098 3383.0 571.375122 3485.0 583.104919 3283.0 589.375793 117649.0 647.334717 147748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107202 PEPMASS=322.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4S)-6-chloro-4-(ethoxycarbonyl)-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinol ine-9-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Nc2c(Cl)ccc(C(=O)O)c2C2C=CCC12 INCHI=InChI=1S/C16H16ClNO4/c1-2-22-16(21)13-9-5-3-4-8(9)12-10(15(19)20)6-7-11(17)14(12)18-13/h3-4,6-9,13,18H,2,5H2,1H3,(H,19,20) INCHIAUX=DXRRYTCUQOXXIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107202 SCANS=4768 123.044327 4268.0 130.206223 3549.0 136.220932 3857.0 151.075241 14020.0 160.176666 3238.0 167.073166 20222.0 168.080734 26973.0 169.088882 39437.0 182.000305 243412.0 184.016129 7103.0 186.092438 3111.0 197.083557 4039.0 201.032623 4461.0 202.04158 25919.0 203.049973 5658.0 204.021179 24240.0 204.057434 366247.0 206.036911 18226.0 208.015671 15414.0 212.070343 17168.0 213.078033 12954.0 218.036652 15542.0 221.023758 6824.0 224.011703 4164.0 228.005051 33728.0 230.036575 439450.0 231.044205 16696.0 232.051849 46722.0 234.031845 34725.0 246.032272 5040.0 247.03923 6811.0 248.047134 5689189.0 249.058945 9100.0 249.086502 4306.0 250.063309 35729.0 252.004578 12855.0 256.036896 497801.0 258.031494 155412.0 262.063416 6282.0 276.042267 32609.0 276.077454 14493.0 280.036499 6644.0 294.051605 38637.0 294.089264 44894.0 304.07309 525894.0 322.083832 1298596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107203 PEPMASS=320.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4S)-6-chloro-4-(ethoxycarbonyl)-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinol ine-9-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Nc2c(Cl)ccc(C(=O)O)c2C2C=CCC12 INCHI=InChI=1S/C16H16ClNO4/c1-2-22-16(21)13-9-5-3-4-8(9)12-10(15(19)20)6-7-11(17)14(12)18-13/h3-4,6-9,13,18H,2,5H2,1H3,(H,19,20) INCHIAUX=DXRRYTCUQOXXIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107203 SCANS=4769 66.527473 2473.0 71.013458 4009.0 82.43293 2568.0 92.41687 3026.0 109.371849 2351.0 119.33033 2292.0 142.006546 2841.0 154.62149 2791.0 166.065948 6199.0 176.027313 5648.0 185.472885 2439.0 192.023605 3905.0 200.027344 141592.0 200.048218 5350.0 202.042984 267901.0 204.058304 5884.0 210.723328 3102.0 216.021927 35921.0 218.037796 36276.0 230.037415 59845.0 234.033218 11223.0 244.017029 34627.0 248.048386 419454.0 254.081314 5308.0 262.028015 5279.0 267.090118 2680.0 274.06424 31790.0 276.079407 81713.0 290.058716 14371.0 308.068237 3525.0 320.069611 1350769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107204 PEPMASS=641.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4S)-6-chloro-4-(ethoxycarbonyl)-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinol ine-9-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Nc2c(Cl)ccc(C(=O)O)c2C2C=CCC12 INCHI=InChI=1S/C16H16ClNO4/c1-2-22-16(21)13-9-5-3-4-8(9)12-10(15(19)20)6-7-11(17)14(12)18-13/h3-4,6-9,13,18H,2,5H2,1H3,(H,19,20) INCHIAUX=DXRRYTCUQOXXIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107204 SCANS=4770 50.336639 3017.0 53.93634 2599.0 70.274658 3059.0 76.64711 3444.0 158.254364 2767.0 200.02739 42574.0 202.043106 88354.0 209.504684 5685.0 209.523697 4006.0 230.03804 16295.0 248.048721 126960.0 250.647751 2945.0 276.079376 13023.0 320.06955 905665.0 464.418213 3122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107205 PEPMASS=304.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4S)-6-chloro-4-(ethoxycarbonyl)-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinol ine-9-carboxylic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Nc2c(Cl)ccc(C(=O)O)c2C2C=CCC12 INCHI=InChI=1S/C16H16ClNO4/c1-2-22-16(21)13-9-5-3-4-8(9)12-10(15(19)20)6-7-11(17)14(12)18-13/h3-4,6-9,13,18H,2,5H2,1H3,(H,19,20) INCHIAUX=DXRRYTCUQOXXIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107205 SCANS=4771 50.440811 2639.0 54.858551 2412.0 58.065651 38200.0 72.40522 2780.0 82.403633 3128.0 90.149246 2833.0 91.054413 130961.0 92.378937 2816.0 92.385872 3052.0 92.39473 2949.0 112.656288 2575.0 144.915909 2785.0 164.034271 3121.0 166.004959 3912.0 167.073074 38496.0 168.080917 10546.0 178.00528 12675.0 181.999725 5411.0 191.013474 26188.0 191.071487 3188.0 194.060593 3534.0 195.068619 4150.0 196.075623 40699.0 197.083435 70870.0 202.041702 98941.0 203.013611 15630.0 203.049362 28203.0 204.021744 5577.0 204.057922 18158.0 206.035507 19049.0 207.009094 4061.0 207.043701 13793.0 208.015182 3895.0 212.026688 24473.0 212.070099 6627.0 212.236786 86859.0 216.021133 28677.0 217.028885 11270.0 218.036667 167757.0 220.052017 3817.0 223.063461 3707.0 224.10701 6156.0 225.115082 21913.0 230.036621 758818.0 230.07814 153691.0 231.044281 253769.0 232.052185 413993.0 234.032486 3999.0 236.047195 14375.0 238.070908 18080.0 240.065399 10663.0 248.047089 132353.0 258.031342 243432.0 260.084686 4275.0 262.063416 3988.0 269.103394 3462.0 276.042145 93874.0 276.078766 96342.0 280.867554 3539.0 286.106262 16184.0 304.073242 1379192.0 304.299408 810293.0 322.083954 57223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107206 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-aminochromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C9H7NO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,10H2 INCHIAUX=ZOJAINJCZSVZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107206 SCANS=4772 58.943161 14368.0 65.399727 14194.0 68.013443 218558.0 73.96373 13569.0 74.937637 26205.0 79.054497 145498.0 84.959877 271725.0 89.038887 18894.0 89.939537 18158.0 91.05423 199949.0 95.049049 133367.0 98.962143 18200.0 102.970589 19119.0 106.065063 4342298.0 107.048798 18175.0 107.949593 21279.0 112.000526 14574.0 113.127457 13483.0 114.956017 251770.0 115.963638 111540.0 116.048897 121660.0 116.971832 187026.0 117.033279 17255.0 117.056976 55971.0 117.979591 58621.0 118.065063 683443.0 120.043663 18162.0 132.96698 93243.0 133.054153 18274.0 133.974655 24893.0 134.059921 10617789.0 143.997116 18427.0 144.043655 124054.0 161.047455 73581.0 161.521744 59152.0 162.054764 64180092.0 162.590866 30302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107207 PEPMASS=184.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-aminochromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C9H7NO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,10H2 INCHIAUX=ZOJAINJCZSVZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107207 SCANS=4773 56.942871 2857.0 72.937393 16839.0 73.938026 2762.0 82.41201 1929.0 89.100693 2307.0 89.857674 1960.0 90.947868 3573.0 91.94873 2026.0 106.942177 2045.0 113.963966 9638.0 114.96489 4425.0 120.904716 2036.0 141.959152 2535.0 142.961121 11571.0 156.975906 4324.0 159.968918 8102.0 160.972122 8827.0 161.880508 1997.0 165.04248 2037.0 184.03685 63582.0 184.0755 11750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107208 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O4/c1-13-16(17-12-15(25-2)6-7-18(17)23-13)9-10-22-21(24)14-5-8-19(26-3)20(11-14)27-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=FFTINBDACAAKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107208 SCANS=4774 61.694031 2820.0 62.777672 3147.0 68.997414 3820.0 74.931587 3298.0 79.054466 12441.0 94.041054 4978.0 107.048302 3170.0 109.028412 5488.0 109.064598 15345.0 115.080437 3658.0 122.036186 17554.0 126.030762 16528.0 155.069946 20891.0 157.088211 6406.0 157.7621 3952.0 158.095917 3337.0 162.091095 3792.0 164.507385 5771.0 165.054489 5874678.0 166.057892 5293.0 167.059326 6714.0 173.083054 69380.0 178.911484 3617.0 182.080948 7189.0 186.091965 6223.0 187.099228 19987.0 188.10672 2964695.0 208.096527 48467.0 214.08551 4939.0 231.11261 55541.0 291.652863 3293.0 334.143982 14274.0 351.167786 16223.0 352.153259 159452.0 369.180145 1937171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107209 PEPMASS=391.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O4/c1-13-16(17-12-15(25-2)6-7-18(17)23-13)9-10-22-21(24)14-5-8-19(26-3)20(11-14)27-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=FFTINBDACAAKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107209 SCANS=4775 50.136021 2874.0 51.367901 2754.0 62.743542 2755.0 66.734451 3978.0 69.119766 3283.0 73.94619 3445.0 118.639351 2608.0 136.196899 4352.0 149.022995 17452.0 167.956146 3135.0 192.915314 3126.0 204.133636 2900.0 209.083237 4724.0 376.13736 25104.0 389.156708 5130.0 391.162109 5569790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107210 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O4/c1-13-16(17-12-15(25-2)6-7-18(17)23-13)9-10-22-21(24)14-5-8-19(26-3)20(11-14)27-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=FFTINBDACAAKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107210 SCANS=4776 59.954472 2586.0 100.802963 2742.0 102.981583 2393.0 118.657272 2892.0 144.04541 2978.0 145.05365 5062.0 158.060944 135060.0 159.068558 10880.0 164.035919 18981.0 173.048431 21215.0 174.055984 32217.0 178.051346 21790.0 180.066483 414832.0 186.055359 5250.0 188.035446 9762.0 190.051666 4153.0 191.059586 5629.0 206.082932 3049.0 212.136581 3763.0 255.116074 2658.0 343.455719 2675.0 352.142609 268949.0 367.166565 2652326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107211 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O4/c1-13-16(17-12-15(25-2)6-7-18(17)23-13)9-10-22-21(24)14-5-8-19(26-3)20(11-14)27-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=FFTINBDACAAKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107211 SCANS=4777 82.401993 2401.0 101.619942 2344.0 114.872704 2352.0 158.060898 16938.0 174.640274 2577.0 180.066605 61971.0 210.35199 3736.0 352.14212 29184.0 367.166199 622248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107212 PEPMASS=474.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(2-butoxyphenyl)-7-(3-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazoli no[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccccc1-n1c(-c2cccc(OC)c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 INCHI=InChI=1S/C26H27N5O4/c1-5-6-14-35-21-13-8-7-12-19(21)31-20(17-10-9-11-18(15-17)34-4)16-30-22-23(27-25(30)31)28(2)26(33)29(3)24(22)32/h7-13,15-16H,5-6,14H2,1-4H3 INCHIAUX=CKRZGCPROGECTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107212 SCANS=4778 54.224369 3714.0 57.07037 43342.0 57.77631 3715.0 62.376171 3416.0 63.06781 4138.0 66.742737 3476.0 74.747849 3567.0 108.080803 7299.0 120.044327 6021.0 121.064819 26275.0 133.052383 4347.0 143.901901 3631.0 146.060333 4204.0 147.05484 6751.0 147.067581 22232.0 158.095657 3717.0 159.09903 16185.0 160.075424 5546.0 161.095718 16763.0 176.125488 5498.0 177.128784 3776.0 179.118408 37736.0 186.065598 8214.0 193.07193 7452.0 194.065155 4431.0 210.090729 5326.0 224.082138 4241.0 226.085938 83130.0 230.847794 3462.0 238.085388 44945.0 239.093689 54286.0 250.095505 3890.0 259.081482 5731.0 263.081177 5129.0 264.086639 4600.0 264.114746 6005.0 265.096039 35147.0 268.09491 23396.0 277.097687 43790.0 283.082611 5748.0 284.091553 8368.0 285.107208 5153.0 292.107941 150705.0 296.126831 29596.0 298.098206 6304.0 299.108856 30616.0 302.089081 4280.0 306.12262 17400.0 310.092041 72418.0 311.101196 7514.0 315.126526 5859.0 321.163391 5131.0 324.107422 18664.0 325.116638 62862.0 330.086914 19882.0 332.125885 6257.0 333.134003 416183.0 334.140259 16283.0 344.102081 20321.0 346.10495 56597.0 347.148682 5909.0 348.170593 126065.0 358.153473 5440.0 359.114136 18980.0 360.120209 46967.0 361.128967 874254.0 375.130768 4586.0 386.125244 17311.0 389.196747 160321.0 400.137787 32452.0 402.116669 4308.0 402.16806 21341.0 403.127625 32084.0 416.136597 47792.0 417.139832 167794.0 417.192047 496464.0 418.150452 1267290.0 439.077667 4593.0 459.188232 15725.0 474.213135 10477375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107213 PEPMASS=947.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(2-butoxyphenyl)-7-(3-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazoli no[1,2-h]purine-2,4-dione CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccccc1-n1c(-c2cccc(OC)c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 INCHI=InChI=1S/C26H27N5O4/c1-5-6-14-35-21-13-8-7-12-19(21)31-20(17-10-9-11-18(15-17)34-4)16-30-22-23(27-25(30)31)28(2)26(33)29(3)24(22)32/h7-13,15-16H,5-6,14H2,1-4H3 INCHIAUX=CKRZGCPROGECTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107213 SCANS=4779 73.959488 7170.0 89.99929 5457.0 92.383408 4819.0 129.056473 4679.0 186.065781 5090.0 210.091064 5582.0 226.086029 26747.0 238.086212 9949.0 239.093597 9705.0 265.098907 7721.0 277.096588 6941.0 292.108276 27564.0 299.112946 21371.0 310.093445 24964.0 325.115845 23103.0 333.134033 109045.0 344.104736 7994.0 348.171204 37995.0 360.122253 8312.0 361.128876 301486.0 389.195221 105530.0 400.137756 9180.0 402.16983 5743.0 403.128876 11681.0 416.136078 17217.0 417.139984 91209.0 417.192322 343553.0 418.150391 973955.0 474.213196 8604757.0 708.123413 5392.0 952.535156 6028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107214 PEPMASS=216.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3 INCHI=InChI=1S/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16) INCHIAUX=OWQQDAGRTDUORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107214 SCANS=4780 55.48053 2381.0 73.944473 2539.0 80.935143 2901.0 82.390213 3428.0 91.053909 2521.0 106.064796 4547.0 109.627159 2522.0 118.064407 2850.0 130.064957 330538.0 133.927353 19907.0 143.073029 8492.0 144.080887 21052.0 151.93811 38829.0 157.088104 4450.0 168.014877 2777.0 170.095825 5953.0 171.103882 18102.0 172.111771 1736599.0 174.055206 5773.0 174.954254 13169.0 185.083008 18084.0 188.065781 18722.0 188.106491 10481.0 192.95784 2830.0 198.090958 219390.0 211.561844 2892.0 214.086411 3541.0 216.101532 2677401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107215 PEPMASS=198.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3 INCHI=InChI=1S/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16) INCHIAUX=OWQQDAGRTDUORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107215 SCANS=4781 56.928589 2396.0 66.738701 2908.0 74.931061 10386.0 82.392822 3846.0 104.277603 4008.0 115.956802 5511.0 118.064941 2957.0 118.648018 2805.0 126.955017 16214.0 129.970856 3084.0 133.949768 4892.0 133.967941 6334.0 144.965225 6195.0 146.059875 12396.0 146.096161 66324.0 151.978729 4004.0 156.965698 12102.0 167.981735 3523.0 170.096344 22809.0 174.091064 92339.0 185.083099 25152.0 188.09108 3222.0 188.106613 146556.0 198.091064 4024974.0 216.10144 83305.0 227.35643 2646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107216 PEPMASS=214.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3 INCHI=InChI=1S/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16) INCHIAUX=OWQQDAGRTDUORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107216 SCANS=4782 81.175636 2305.0 92.382278 2654.0 93.686813 2323.0 155.867828 2028.0 170.097275 147233.0 170.113846 4712.0 193.012192 2250.0 197.990433 2226.0 198.995255 25999.0 208.454498 8838.0 214.020157 27194.0 214.087128 450037.0 322.435211 2325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107217 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c(O)c1 INCHI=InChI=1S/C19H18O7/c1-23-10-4-5-11(13(20)8-10)14(21)9-16-12-6-7-15(24-2)18(25-3)17(12)19(22)26-16/h4-8,16,20H,9H2,1-3H3 INCHIAUX=VZXVPSRSNZPPQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107217 SCANS=4783 65.039284 23921.0 67.054527 23785.0 95.049263 374393.0 105.070213 33727.0 108.020844 118305.0 118.647202 33489.0 119.277611 23583.0 123.044052 45862.0 133.065277 40973.0 136.01622 36968.0 150.547318 32236.0 150.561218 35870.0 151.039047 83251656.0 151.518448 29391.0 161.059784 44778.0 163.076294 24330.0 191.070282 5975601.0 193.049591 1515375.0 210.388229 36919.0 225.0103 21386.0 235.060364 158994.0 242.021027 21586.0 280.070953 22129.0 299.090057 239796.0 308.244598 21687.0 323.091064 593801.0 339.155945 21579.0 341.101776 4810703.0 359.112305 1761189.0 359.163971 23480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107218 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c(O)c1 INCHI=InChI=1S/C19H18O7/c1-23-10-4-5-11(13(20)8-10)14(21)9-16-12-6-7-15(24-2)18(25-3)17(12)19(22)26-16/h4-8,16,20H,9H2,1-3H3 INCHIAUX=VZXVPSRSNZPPQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107218 SCANS=4784 55.326321 2681.0 80.495598 2441.0 89.234222 2566.0 92.388908 2794.0 124.972908 2458.0 139.280136 2510.0 142.544144 3225.0 147.044769 3263.0 148.468384 2358.0 170.987 11186.0 209.6866 6995.0 221.038223 2386.0 224.048218 27820.0 239.070389 22573.0 240.042679 5062.0 241.049713 3200.0 242.986008 5229.0 251.072495 10180.0 252.042694 3349.0 252.331757 3017.0 253.050323 4879.0 253.084885 3025.0 255.066208 29294.0 265.049866 10425.0 266.985657 4567.0 267.066833 3548.0 268.037842 46894.0 268.852478 3019.0 269.081757 10902.0 270.981567 17904.0 282.053192 10235.0 283.061218 484328.0 290.987488 5666.0 292.982635 49841.0 297.077087 82847.0 298.08429 69985.0 313.108246 1507484.0 316.982849 39539.0 328.295776 3132.0 329.751648 2944.0 336.982208 32079.0 356.984711 41472.0 357.098419 30509.0 357.227356 4787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107219 PEPMASS=381.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c(O)c1 INCHI=InChI=1S/C19H18O7/c1-23-10-4-5-11(13(20)8-10)14(21)9-16-12-6-7-15(24-2)18(25-3)17(12)19(22)26-16/h4-8,16,20H,9H2,1-3H3 INCHIAUX=VZXVPSRSNZPPQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107219 SCANS=4785 55.156921 10313.0 77.090851 10892.0 89.38839 9869.0 102.998367 9615.0 103.830811 9885.0 105.994102 10568.0 112.724411 10301.0 173.020462 50100.0 231.062408 16693.0 293.049561 10565.0 361.100464 22470.0 366.07254 70473.0 379.171722 14778.0 381.094299 38006400.0 383.031219 20900.0 399.104065 53012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107220 PEPMASS=403.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c(O)c1 INCHI=InChI=1S/C19H18O7/c1-23-10-4-5-11(13(20)8-10)14(21)9-16-12-6-7-15(24-2)18(25-3)17(12)19(22)26-16/h4-8,16,20H,9H2,1-3H3 INCHIAUX=VZXVPSRSNZPPQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107220 SCANS=4786 51.943539 2143.0 54.928169 2073.0 55.14735 2336.0 55.478279 2380.0 61.98793 1210406.0 63.212841 2220.0 66.754433 2775.0 86.60067 2374.0 90.026268 2374.0 92.390984 4075.0 104.301537 3836.0 124.085228 2805.0 187.021515 3279.0 254.987091 4413.0 266.987427 3199.0 278.983521 5936.0 298.992828 10894.0 313.109131 3090.0 316.984467 2852.0 319.000092 2683.0 338.997131 2718.0 402.981689 22294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107221 PEPMASS=187.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=azelaic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107221 SCANS=4787 57.034161 1274184.0 71.503159 198790.0 97.065811 4818529.0 104.283348 289319.0 118.648354 244331.0 123.081306 1585353.0 125.097168 104708792.0 143.108032 1738977.0 169.087219 4161982.0 187.097641 80721072.0 191.852936 191383.0 198.04512 198001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107222 PEPMASS=171.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=azelaic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107222 SCANS=4788 52.440769 9495.0 53.03928 64018.0 55.018581 211674.0 55.054989 2366070.0 57.03426 49482.0 57.07058 11037.0 58.19075 12519.0 58.746601 10927.0 59.04987 73368.0 60.526958 13259.0 67.054939 418629.0 69.03421 274379.0 69.07061 470264.0 72.045197 86079.0 72.93795 11911.0 79.054863 525670.0 79.610298 11986.0 81.070534 552587.0 83.049828 153075.0 83.086159 1958242.0 85.065567 19484.0 87.04464 23536.0 88.953117 43275.0 89.071487 123800.0 91.054832 26089.0 93.070374 118879.0 95.085693 17084.0 97.101707 2912541.0 101.060226 13244.0 101.096199 88067.0 104.270073 16952.0 105.070168 14447.0 107.08596 660944.0 111.081032 40912.0 125.096291 920111.0 135.080475 73477.0 145.968323 11800.0 147.745209 11691.0 148.018921 25490.0 159.060852 10458.0 171.100006 46916.0 171.148819 177139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107223 PEPMASS=189.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=azelaic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107223 SCANS=4789 55.054989 82368.0 61.27113 8543.0 67.054863 18895.0 69.034264 20298.0 69.070534 13516.0 73.944931 10479.0 81.070518 13031.0 83.086182 122078.0 90.835281 9799.0 97.101692 384209.0 107.085899 88221.0 115.105293 9738.0 125.096252 439052.0 135.080688 56144.0 143.106689 16585.0 153.091171 20159.0 171.101593 42885.0 189.11235 212725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107224 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-6-hydroxy-4-methylcoumarin CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC INCHI=InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3 INCHIAUX=XVUGUSLJPOBMDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107224 SCANS=4790 55.018341 8690.0 62.804619 3922.0 68.442673 4831.0 76.886223 4906.0 77.215828 3742.0 91.054253 39889.0 92.114883 4255.0 105.069771 6612.0 107.048973 261812.0 117.438499 4340.0 119.049004 143933.0 121.027992 18428.0 121.064232 24164.0 123.043694 35726.0 128.171295 4172.0 131.048599 33861.0 133.064514 63276.0 135.043961 8125.0 135.079376 9270.0 135.344421 4100.0 136.051956 32274.0 137.023087 8276.0 137.059586 93189.0 138.067276 183796.0 139.074844 16304.0 145.064346 8424.0 147.043686 414117.0 148.051453 16721.0 148.407669 4678.0 149.023254 21664.0 149.05954 8713.0 151.061142 6352.0 151.075073 175281.0 160.05159 82533.0 161.059265 47014.0 162.067703 5396.0 163.038956 60312.0 163.075012 92899.0 165.054169 35328.0 165.06929 14417.0 167.08522 6171.0 175.039383 32683.0 175.075027 441983.0 176.082275 40252.0 177.054489 8113.0 179.085663 7926.0 181.064362 19387.0 182.071365 5815.0 183.079819 26814.0 189.053726 18557.0 191.069611 28702.0 193.065048 6291.0 194.072174 21565.0 195.080139 9969.0 197.095581 199752.0 202.098083 5885.0 203.070297 4619.0 205.065826 4777.0 207.080612 23561.0 208.088242 6330.0 209.059341 49655.0 209.095474 9513.0 209.18808 13866.0 210.065567 47271.0 211.074677 94254.0 221.058136 16500.0 222.066605 23234.0 223.074966 82281.0 224.082306 32093.0 225.065201 6699.0 225.090698 201521.0 226.06044 6465.0 226.073792 5251.0 226.098099 77762.0 227.069626 19895.0 227.107239 8340.0 235.075073 30670.0 236.083099 7824.0 237.054337 51860.0 237.089172 6218.0 238.062607 37142.0 238.09726 71514.0 239.070145 69901.0 239.106155 19330.0 240.078323 7794.0 241.087357 13737.0 242.092468 55428.0 243.099701 5144.0 248.898392 6688.0 250.063095 5415.0 251.040115 4596.0 251.069717 159143.0 252.07753 531973.0 253.084732 128012.0 254.092972 681674.0 255.064636 76853.0 257.116486 399087.0 262.065491 5983.0 265.048584 270745.0 266.057495 63061.0 267.064667 35050.0 267.100464 37705.0 269.079224 71086.0 270.087738 473447.0 271.096771 6936.0 279.065063 77149.0 280.036835 7393.0 280.072449 264820.0 281.080292 248750.0 282.086609 56528.0 283.059601 548867.0 285.111542 359378.0 296.103882 5576.0 297.07486 635977.0 298.082581 499834.0 311.664001 8905.0 312.097809 7544.0 313.10614 22485274.0 314.557281 17706.0 331.054047 5216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107225 PEPMASS=311.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-6-hydroxy-4-methylcoumarin CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC INCHI=InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3 INCHIAUX=XVUGUSLJPOBMDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107225 SCANS=4791 63.48098 2461.0 72.530724 2878.0 92.401016 3164.0 104.31073 3690.0 133.029434 4660.0 146.961365 55817.0 160.014999 5885.0 173.022766 3846.0 174.956131 247304.0 177.575974 3091.0 183.01149 4738.0 183.5728 3070.0 204.15332 2744.0 219.982574 2869.0 225.053604 3997.0 237.055481 32228.0 238.06311 12843.0 242.943909 33986.0 249.053757 3630.0 252.079269 43248.0 253.05069 72825.0 265.050537 30583.0 266.025543 5496.0 266.057526 60336.0 267.066437 140186.0 268.074127 115584.0 277.050659 33436.0 278.057587 34654.0 279.065887 88992.0 281.045502 747355.0 294.053284 11196.0 295.061035 333487.0 296.068817 709465.0 301.70639 3208.0 309.660004 4002.0 311.092712 4589795.0 311.167572 307205.0 312.537048 3944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107226 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-6-hydroxy-4-methylcoumarin CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC INCHI=InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3 INCHIAUX=XVUGUSLJPOBMDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107226 SCANS=4792 66.752167 3257.0 70.326927 2703.0 73.963074 3628.0 87.958893 2826.0 91.726013 2941.0 134.914719 2803.0 136.223358 3745.0 160.308594 3147.0 162.62677 3405.0 230.219803 3491.0 254.458755 2832.0 312.019928 2950.0 320.063965 16617.0 333.508575 6196.0 335.088104 7395386.0 336.678192 5957.0 353.098602 137563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107227 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-6-hydroxy-4-methylcoumarin CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC INCHI=InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3 INCHIAUX=XVUGUSLJPOBMDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107227 SCANS=4793 60.586731 2160.0 65.469582 2213.0 73.77845 2137.0 80.696602 2553.0 118.679993 3356.0 130.097382 2300.0 137.248062 2388.0 158.00737 2605.0 225.41954 2406.0 267.067078 3171.0 268.073151 4504.0 268.138733 2562.0 268.852051 2943.0 281.045776 34615.0 295.060516 20096.0 296.068817 66097.0 311.092621 509032.0 312.841644 3227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107228 PEPMASS=339.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bavachinin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2 INCHI=InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 INCHIAUX=VOCGSQHKPZSIKB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107228 SCANS=4794 57.920849 3045.0 64.957077 3147.0 65.961487 2666.0 67.054588 5795.0 69.070267 594192.0 73.268494 2997.0 74.096207 2657.0 87.359016 3141.0 91.054382 6205.0 104.276093 2925.0 107.04911 63656.0 119.049088 67364.0 121.028259 19768.0 121.064484 13033.0 123.043869 16318.0 135.079529 3317.0 147.044022 773180.0 149.059647 6557.0 151.038849 167865.0 161.095932 10785.0 169.049301 11410.0 176.04686 5421.0 177.054291 52246.0 181.049881 19608.0 189.054489 17345.0 189.527893 3350.0 190.062683 3877.0 192.748383 3558.0 203.069748 3484.0 217.12352 11558.0 219.101395 634849.0 225.09053 55025.0 227.106216 6661.0 229.086838 22913.0 233.116241 6941.0 236.282181 3148.0 245.117401 6854.0 253.085892 36861.0 255.064835 15044.0 255.101608 13732.0 256.072876 38473.0 265.085938 4724.0 269.080505 60712.0 269.112 5386.0 270.08902 78211.0 271.096008 472709.0 281.11792 17815.0 283.09613 215643.0 297.113403 4471.0 301.342163 3448.0 321.148163 18970.0 337.548462 4562.0 339.1586 5708827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107229 PEPMASS=337.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bavachinin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2 INCHI=InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 INCHIAUX=VOCGSQHKPZSIKB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107229 SCANS=4795 51.55537 2354.0 53.19471 2228.0 63.563412 2318.0 73.965218 3369.0 82.504219 2070.0 85.364632 2506.0 90.796799 2436.0 106.089417 2446.0 119.050301 570300.0 136.23201 2445.0 139.315643 2265.0 150.891861 2652.0 215.262192 2777.0 266.993713 2407.0 337.144653 576090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107230 PEPMASS=361.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bavachinin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2 INCHI=InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 INCHIAUX=VOCGSQHKPZSIKB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107230 SCANS=4796 50.384701 2524.0 54.39867 2119.0 65.862732 2206.0 74.88723 2349.0 80.851936 2412.0 82.406067 2506.0 92.385399 2899.0 118.350578 2231.0 118.662399 2406.0 207.698593 15464.0 361.140625 470245.0 361.238647 12651.0 379.152496 23172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107231 PEPMASS=383.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bavachinin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2 INCHI=InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 INCHIAUX=VOCGSQHKPZSIKB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107231 SCANS=4797 74.161987 2716.0 98.543953 2472.0 112.394562 2178.0 119.050323 35275.0 155.741135 2357.0 276.416779 2364.0 311.09198 12269.0 314.868744 3735.0 325.108948 10760.0 337.147064 11977.0 365.139191 4653.0 383.152802 33380.0 391.324005 2583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107232 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056341 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O INCHI=InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8?,10?,13?,15-/m0/s1 INCHIAUX=XJHDMGJURBVLLE-KWCXHHIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107232 SCANS=4798 62.817459 3257.0 69.033836 34420.0 83.04924 3464.0 90.707191 3318.0 91.054443 4027.0 97.06485 6560.0 107.085083 4427.0 114.649147 2970.0 114.931763 3238.0 115.054039 4585.0 117.070343 6926.0 119.085381 3220.0 121.064507 3586.0 121.101112 4706.0 125.060303 3045.0 128.063004 7520.0 128.073318 3429.0 129.069916 6601.0 131.085342 21523.0 135.080383 324465.0 136.196945 3445.0 143.086227 5159.0 145.101151 458909.0 147.079895 6945.0 149.095963 76279.0 155.085449 77239.0 157.953339 3322.0 158.072586 109600.0 159.080383 50906.0 159.117676 4559.0 161.096268 71912.0 163.075592 4621.0 163.11142 6012.0 171.080795 3666.0 172.088409 24348.0 173.0961 8300705.0 173.685699 5044.0 174.103729 102417.0 174.119415 5715.0 175.110077 4715.0 183.117157 13257.0 186.104248 30511.0 187.111526 44765.0 189.091461 13792.0 191.069809 13487.0 191.106384 47902.0 191.143326 21132.0 201.127243 688111.0 203.106781 15905.0 211.11203 22766.0 219.137604 49030.0 229.122101 200471.0 246.96846 7635.0 247.132599 1813722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107233 PEPMASS=327.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-ethyl-4H-pyrano[2,3-c]pyrazole-5-carbonitril e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)cc(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O3/c1-4-13-15-14(9-5-10(22-2)7-11(6-9)23-3)12(8-18)16(19)24-17(15)21-20-13/h5-7,14H,4,19H2,1-3H3,(H,20,21) INCHIAUX=GWVKOGFSVQRXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107233 SCANS=4799 59.400902 3124.0 61.734989 2499.0 96.593353 2700.0 98.984444 26286.0 113.071083 21197.0 123.055199 13819.0 125.992401 2413.0 129.940994 3531.0 151.075302 14613.0 174.992218 12818.0 176.318985 2827.0 185.069763 2965.0 188.07016 2814.0 189.076965 15476.0 200.05603 9035.0 214.087921 32486.0 215.081223 362096.0 216.088348 5530.0 229.098114 3266.0 230.08049 4425.0 231.112366 119164.0 232.10849 15974.0 244.095261 5123.0 247.108185 3281.0 251.000366 4641.0 255.076233 23213.0 255.111954 5739.0 261.122894 400834.0 262.130737 87822.0 264.076996 3309.0 268.106293 18010.0 272.101807 4584.0 282.122467 5624.0 285.10968 6234.0 287.125549 36924.0 295.119537 13255.0 296.127411 3647.0 300.133881 223213.0 310.118042 67007.0 327.144562 1485294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107234 PEPMASS=325.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-ethyl-4H-pyrano[2,3-c]pyrazole-5-carbonitril e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)cc(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O3/c1-4-13-15-14(9-5-10(22-2)7-11(6-9)23-3)12(8-18)16(19)24-17(15)21-20-13/h5-7,14H,4,19H2,1-3H3,(H,20,21) INCHIAUX=GWVKOGFSVQRXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107234 SCANS=4800 65.014168 124575.0 73.951828 3581.0 82.396683 2576.0 89.014229 10910.0 90.90554 2498.0 95.013657 5054.0 98.698723 2663.0 108.301498 2174.0 132.019974 5596.0 139.967667 2554.0 159.031204 11013.0 160.05159 11301.0 162.067139 2793.0 165.553741 3020.0 166.185791 2542.0 173.046432 4526.0 178.499771 2241.0 187.062347 187328.0 200.288651 2441.0 202.923004 2359.0 238.059235 2594.0 259.108643 9966.0 266.093384 4583.0 281.06665 2515.0 295.082825 30928.0 304.984558 9930.0 309.09903 32741.0 310.107208 168927.0 324.085388 4329.0 325.130829 2250170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107235 PEPMASS=349.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-ethyl-4H-pyrano[2,3-c]pyrazole-5-carbonitril e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)cc(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O3/c1-4-13-15-14(9-5-10(22-2)7-11(6-9)23-3)12(8-18)16(19)24-17(15)21-20-13/h5-7,14H,4,19H2,1-3H3,(H,20,21) INCHIAUX=GWVKOGFSVQRXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107235 SCANS=4801 59.47953 2197.0 85.66256 2538.0 136.189758 2812.0 146.072922 2620.0 182.401016 2304.0 200.709808 2541.0 231.651474 2683.0 349.126343 740790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107236 PEPMASS=259.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methoxyphenyl)-2-phenylethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Cc2ccccc2)c(O)cc1O INCHI=InChI=1S/C15H14O4/c1-19-15-8-11(13(17)9-14(15)18)12(16)7-10-5-3-2-4-6-10/h2-6,8-9,17-18H,7H2,1H3 INCHIAUX=KHQBUXVQVFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107236 SCANS=4802 76.635071 2642.0 91.054413 1003082.0 103.417519 2808.0 104.281036 4179.0 105.033539 54506.0 118.168587 2720.0 119.048927 23530.0 125.023697 4889.0 139.039001 14086.0 140.046738 78686.0 140.058289 5139.0 141.054886 4859.0 149.022675 9653.0 153.054626 29630.0 153.069977 23254.0 165.09079 5878.0 166.09436 36475.0 167.033844 602053.0 181.064911 50453.0 183.862015 3358.0 195.272934 2798.0 209.059631 881475.0 213.090881 320706.0 226.06131 24717.0 227.071594 4036.0 241.085709 546713.0 244.048111 3496.0 259.096283 2274175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107237 PEPMASS=257.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methoxyphenyl)-2-phenylethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Cc2ccccc2)c(O)cc1O INCHI=InChI=1S/C15H14O4/c1-19-15-8-11(13(17)9-14(15)18)12(16)7-10-5-3-2-4-6-10/h2-6,8-9,17-18H,7H2,1H3 INCHIAUX=KHQBUXVQVFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107237 SCANS=4803 62.007969 2937.0 63.861832 2950.0 92.70636 2582.0 92.995499 6695.0 95.013672 3220.0 103.108727 2814.0 123.008583 345072.0 124.016403 5029.0 124.794403 2790.0 136.218262 2772.0 139.039642 5921.0 149.995636 14916.0 151.002884 21221.0 165.018845 24654.0 166.027039 3352.0 171.044998 19031.0 172.052444 11229.0 192.989136 16003.0 197.060257 15517.0 198.069153 4306.0 199.038483 5441.0 204.042603 4740.0 208.984039 4477.0 210.950623 5014.0 213.055237 22548.0 214.063522 178521.0 216.986572 3582.0 236.977203 20792.0 241.050354 5843.0 242.058441 2707354.0 246.053467 12442.0 257.08197 4253459.0 260.719971 3488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107238 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methoxyphenyl)-2-phenylethan-1-one CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Cc2ccccc2)c(O)cc1O INCHI=InChI=1S/C15H14O4/c1-19-15-8-11(13(17)9-14(15)18)12(16)7-10-5-3-2-4-6-10/h2-6,8-9,17-18H,7H2,1H3 INCHIAUX=KHQBUXVQVFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107238 SCANS=4804 90.393387 2220.0 92.375969 2358.0 136.203018 2680.0 137.207855 2784.0 153.069565 29531.0 153.29306 2611.0 181.064774 39157.0 197.320618 2670.0 198.068161 3577.0 209.059647 756254.0 213.090927 295026.0 228.570587 2544.0 241.085693 851661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107239 PEPMASS=475.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-napht hylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C29H34N2O4/c1-2-35-26-18-21(13-14-25(26)32)28-23-11-5-6-15-29(23,34)16-17-31(28)19-27(33)30-24-12-7-9-20-8-3-4-10-22(20)24/h3-4,7-10,12-14,18,23,28,32,34H,2,5-6,11,15-17,19H2,1H3,(H,30,33) INCHIAUX=LIEPOPJIKJBLKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107239 SCANS=4805 56.049961 579555.0 67.054657 100177.0 79.054314 7501.0 81.069931 28800.0 84.04454 72332.0 91.054329 15059.0 107.085381 28614.0 109.101196 80340.0 110.06015 9761.0 119.085541 52881.0 123.044029 107464.0 123.116562 5223.0 127.360413 4105.0 129.069702 16360.0 131.049316 35172.0 132.043732 6437.0 134.096176 6128.0 136.112213 66876.0 143.048798 8602.0 143.084305 4429.0 144.080688 1057149.0 145.064575 5540.0 148.111679 7833.0 149.059418 28609.0 151.075287 612368.0 154.064804 6620.0 156.080734 3216942.0 157.06456 50979.0 161.059494 16242.0 163.075119 9355.0 165.091492 13060.0 167.070618 39484.0 168.08049 6536.0 170.096329 716446.0 171.11618 67227.0 175.07486 16169.0 177.091095 96305.0 178.086212 113302.0 182.096481 8131.0 183.117737 6687.0 184.075104 53469.0 185.093887 30078.0 189.090469 21037.0 195.091431 35011.0 199.111618 144564.0 201.102234 732090.0 203.106064 52808.0 209.10701 22118.0 211.11116 29616.0 213.102036 2741335.0 217.121735 9218.0 227.117645 2549667.0 229.121994 8304.0 231.136841 21039.0 233.135452 4211.0 240.137817 17951.0 243.138168 16788.0 244.133865 8371.0 245.153259 239163.0 257.153625 158785.0 258.149048 24651.0 262.179871 19532.0 272.165222 9719.0 273.172729 16369.0 276.158112 4883.0 286.179565 246260.0 292.131012 5003.0 304.190002 106662.0 307.179779 172775.0 319.176727 8035.0 337.189758 4486.0 349.154053 163200.0 457.247925 2354586.0 475.258484 10250070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107240 PEPMASS=519.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-napht hylacetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C29H34N2O4/c1-2-35-26-18-21(13-14-25(26)32)28-23-11-5-6-15-29(23,34)16-17-31(28)19-27(33)30-24-12-7-9-20-8-3-4-10-22(20)24/h3-4,7-10,12-14,18,23,28,32,34H,2,5-6,11,15-17,19H2,1H3,(H,30,33) INCHIAUX=LIEPOPJIKJBLKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107240 SCANS=4806 73.967842 2769.0 80.982773 2555.0 98.698753 2601.0 137.060806 3083.0 155.222641 3320.0 184.473648 2805.0 185.428177 2455.0 197.586029 2828.0 199.087891 104492.0 199.108353 4661.0 210.623199 4302.0 267.023041 2994.0 273.149994 6091.0 317.169189 2950.0 317.715729 3040.0 335.177368 12479.0 473.245148 138395.0 515.382935 2683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107241 PEPMASS=473.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-napht hylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C29H34N2O4/c1-2-35-26-18-21(13-14-25(26)32)28-23-11-5-6-15-29(23,34)16-17-31(28)19-27(33)30-24-12-7-9-20-8-3-4-10-22(20)24/h3-4,7-10,12-14,18,23,28,32,34H,2,5-6,11,15-17,19H2,1H3,(H,30,33) INCHIAUX=LIEPOPJIKJBLKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107241 SCANS=4807 56.295609 3312.0 57.084499 3080.0 75.557404 3390.0 108.021637 3438.0 109.029472 26575.0 118.67897 3239.0 125.959373 3353.0 136.240768 4561.0 137.060654 57989.0 142.066055 108437.0 148.113113 61797.0 199.087784 3327195.0 211.088547 12919.0 225.10379 16781.0 244.110809 21058.0 245.118958 29118.0 273.149994 259678.0 275.954681 3393.0 317.165924 99272.0 330.170258 6086.0 335.176941 482603.0 354.377319 3069.0 412.018402 3589.0 473.245361 1718336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107242 PEPMASS=497.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-napht hylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C29H34N2O4/c1-2-35-26-18-21(13-14-25(26)32)28-23-11-5-6-15-29(23,34)16-17-31(28)19-27(33)30-24-12-7-9-20-8-3-4-10-22(20)24/h3-4,7-10,12-14,18,23,28,32,34H,2,5-6,11,15-17,19H2,1H3,(H,30,33) INCHIAUX=LIEPOPJIKJBLKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107242 SCANS=4808 72.951042 4086.0 82.670227 2695.0 103.38858 3146.0 226.136841 3102.0 249.097855 5759.0 445.97113 2771.0 460.92038 3073.0 479.228333 20772.0 497.240417 2565837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107243 PEPMASS=415.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-chloro-4-fluorophenyl)methyl]piperazinyl}methyl)-6-ethylchromen-2-on e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4Cl)CC3)c2c1 INCHI=InChI=1S/C23H24ClFN2O2/c1-2-16-3-6-22-20(11-16)18(12-23(28)29-22)15-27-9-7-26(8-10-27)14-17-4-5-19(25)13-21(17)24/h3-6,11-13H,2,7-10,14-15H2,1H3 INCHIAUX=ARPMFGAHUJJAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107243 SCANS=4809 51.457512 3974.0 56.049961 20618.0 58.065231 4294.0 60.030739 3424.0 68.267761 3506.0 83.06057 559355.0 84.068314 41878.0 85.076202 61909.0 95.427757 3100.0 97.069443 6573.0 97.076073 145335.0 99.09137 4276.0 103.523407 3452.0 107.029404 3755.0 118.639862 4402.0 135.043961 15544.0 136.047134 6407.0 139.006073 3421.0 142.56575 3773.0 143.005737 4331429.0 143.448837 4144.0 159.080215 23067.0 160.241272 3874.0 168.056915 5928.0 177.115433 35219.0 184.031296 4943.0 186.047974 99931.0 187.074707 6991.0 188.083115 14326.0 193.11351 45720.0 198.04892 5920.0 201.089157 4896.0 202.084869 5777.0 202.121902 6705.0 203.089249 4214.0 207.068222 17086.0 208.076752 7248.0 210.091278 5186.0 216.101822 16023.0 217.109009 23295.0 218.080704 7896.0 219.083893 8436.0 225.05777 4076.0 227.074097 19731.0 228.100876 29654.0 229.109421 6276.0 230.11705 191322.0 242.114883 4424.0 243.149063 8442.0 254.116379 7314.0 271.143463 162068.0 272.151428 151590.0 272.183594 7130.0 281.070892 4394.0 282.070404 5586.0 301.077148 7744.0 395.152832 30961.0 412.982452 5285.0 415.157471 7720690.0 417.352173 5460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107244 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3',4'-Trimethoxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1OC INCHI=InChI=1S/C18H16O5/c1-20-14-9-8-11(10-15(14)21-2)17-18(22-3)16(19)12-6-4-5-7-13(12)23-17/h4-10H,1-3H3 INCHIAUX=BSKMLHOVEORMSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107244 SCANS=4810 50.09594 2682.0 52.484749 2844.0 53.065102 3179.0 53.18647 2963.0 57.744541 3289.0 64.471626 2937.0 66.738297 3490.0 76.184608 2947.0 91.054169 27196.0 92.37542 3723.0 120.510452 3466.0 121.028473 22146.0 129.044678 3678.0 130.689789 4301.0 147.043488 6491.0 149.023483 13717.0 149.059143 4581.0 157.963318 3884.0 165.054596 12450.0 165.069824 3439.0 177.054764 4875.0 237.055054 18856.0 239.070435 13904.0 248.89827 5538.0 251.070068 7052.0 252.077332 15765.0 253.049652 14338.0 255.064697 203673.0 267.064056 65585.0 269.078979 52960.0 270.054443 4165.0 270.087189 35462.0 279.066956 3599.0 281.081177 8270.0 283.059418 609803.0 284.067413 44512.0 297.075073 275300.0 297.106506 5517.0 298.082825 2953935.0 312.094757 4366.0 313.10611 10275351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107245 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3',4'-Trimethoxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1OC INCHI=InChI=1S/C18H16O5/c1-20-14-9-8-11(10-15(14)21-2)17-18(22-3)16(19)12-6-4-5-7-13(12)23-17/h4-10H,1-3H3 INCHIAUX=BSKMLHOVEORMSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107245 SCANS=4811 60.533901 2272.0 61.98225 2509.0 66.738297 2972.0 118.615631 2737.0 258.516663 2619.0 259.027527 2779.0 288.210693 2700.0 320.064453 80008.0 335.088257 2681114.0 353.09848 27102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107246 PEPMASS=291.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-methyl-N-phenylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C(=O)CSc1nc(N)cc(O)n1)c1ccccc1 INCHI=InChI=1S/C13H14N4O2S/c1-17(9-5-3-2-4-6-9)12(19)8-20-13-15-10(14)7-11(18)16-13/h2-7H,8H2,1H3,(H3,14,15,16,18) INCHIAUX=FOIZOEQPTTUHBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107246 SCANS=4812 51.564751 2900.0 51.586288 2613.0 54.60416 3619.0 56.845959 3602.0 68.010117 4136.0 68.013657 11009.0 82.391243 3445.0 91.053787 2989.0 92.369743 4031.0 93.057243 6491.0 97.039581 167705.0 104.278511 4966.0 108.080612 199348.0 113.792412 3732.0 117.011551 106726.0 118.646317 4769.0 120.080788 13316.0 121.655762 3571.0 126.99585 288415.0 130.043533 3866.0 138.99559 52433.0 144.022629 60129.0 148.075134 5688.0 156.022354 1745965.0 184.017273 10337744.0 291.090027 193257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107247 PEPMASS=289.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-methyl-N-phenylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C(=O)CSc1nc(N)cc(O)n1)c1ccccc1 INCHI=InChI=1S/C13H14N4O2S/c1-17(9-5-3-2-4-6-9)12(19)8-20-13-15-10(14)7-11(18)16-13/h2-7H,8H2,1H3,(H3,14,15,16,18) INCHIAUX=FOIZOEQPTTUHBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107247 SCANS=4813 53.61874 2649.0 57.975021 14340.0 62.142151 2653.0 64.36795 2349.0 65.998062 160471.0 66.009232 14981.0 66.182533 2043.0 72.974991 20076.0 78.899841 2729.0 82.065018 2351.0 84.624077 2352.0 106.065781 24905.0 108.020081 56030.0 110.035881 12009.0 114.001358 13070.0 114.99678 291405.0 126.030449 3949.0 139.991959 16023.0 140.975647 4353.0 154.007584 25432.0 155.015381 45257.0 155.029739 3904.0 158.038208 2906.0 182.002563 816378.0 210.446472 4753.0 210.685593 2277.0 220.730881 2319.0 232.054428 183995.0 288.996674 2841.0 289.076202 98696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107248 PEPMASS=313.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-methyl-N-phenylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C(=O)CSc1nc(N)cc(O)n1)c1ccccc1 INCHI=InChI=1S/C13H14N4O2S/c1-17(9-5-3-2-4-6-9)12(19)8-20-13-15-10(14)7-11(18)16-13/h2-7H,8H2,1H3,(H3,14,15,16,18) INCHIAUX=FOIZOEQPTTUHBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107248 SCANS=4814 58.24374 2914.0 72.126709 2626.0 87.372871 2651.0 91.054314 35090.0 118.644653 3116.0 132.016342 4695.0 149.022964 15410.0 174.899094 4474.0 178.004364 10786.0 204.044708 19011.0 205.999176 1408179.0 247.026306 5465.0 248.899887 29239.0 266.909332 15350.0 274.070038 3284.0 313.072235 3203549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107249 PEPMASS=459.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{4-[(3-chlorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2cccc(Cl)c2)cc1 INCHI=InChI=1S/C28H27ClN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-10-12-21(13-11-19)33-17-18-6-5-7-20(29)14-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=YCBIKDFZWKJKOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107249 SCANS=4815 55.05471 3147.0 55.51326 3767.0 66.846947 3142.0 68.057953 3663.0 68.558884 3325.0 83.044167 4505.0 83.049377 109927.0 104.293289 4346.0 125.015137 142188.0 125.025337 5195.0 132.067902 13767.0 133.075958 62544.0 157.07579 35494.0 159.091812 29086.0 173.106873 24090.0 185.070663 191147.0 199.124695 9829.0 211.087112 3770.0 213.139328 4250.0 215.117767 98588.0 223.12262 20587.0 224.106186 4034.0 241.133148 8166884.0 250.109634 4404.0 277.097839 7109.0 278.10791 3764.0 312.898071 3434.0 332.150177 4877.0 333.154083 11320.0 334.166962 7468.0 403.114197 3855.0 459.182556 2161023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107250 PEPMASS=481.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{4-[(3-chlorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2cccc(Cl)c2)cc1 INCHI=InChI=1S/C28H27ClN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-10-12-21(13-11-19)33-17-18-6-5-7-20(29)14-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=YCBIKDFZWKJKOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107250 SCANS=4816 65.424797 2622.0 65.428864 3241.0 66.744431 3953.0 73.955276 4174.0 74.672394 2816.0 84.852699 2911.0 104.290154 3980.0 120.065987 2769.0 126.360512 3031.0 148.243637 3089.0 212.345276 3472.0 355.141144 90481.0 481.164795 4211546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107251 PEPMASS=457.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{4-[(3-chlorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2cccc(Cl)c2)cc1 INCHI=InChI=1S/C28H27ClN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-10-12-21(13-11-19)33-17-18-6-5-7-20(29)14-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=YCBIKDFZWKJKOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107251 SCANS=4817 72.894409 2537.0 93.034508 71672.0 104.289124 4476.0 118.65802 2925.0 118.992493 3266.0 121.029457 17754.0 124.674477 2582.0 125.015541 3096.0 130.781952 2856.0 131.061127 39006.0 136.213913 3134.0 145.041 23155.0 163.05069 5109.0 192.988861 11375.0 197.107986 11765.0 201.091995 38970.0 211.088226 20232.0 217.042496 4054.0 223.089233 3090.0 226.111313 34790.0 239.119095 371213.0 247.088013 3422.0 254.987518 5433.0 275.083221 25415.0 299.11911 390231.0 313.135468 26263.0 314.142334 39425.0 317.129761 3621.0 327.150726 3548.0 331.143951 29670.0 332.153381 42485.0 342.978668 25554.0 346.131805 62316.0 348.414459 3173.0 371.021423 3241.0 392.978333 34773.0 412.98175 2941.0 416.977509 25823.0 436.978882 23455.0 439.158386 35525.0 456.97879 64878.0 457.169342 1404357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107252 PEPMASS=503.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{4-[(3-chlorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2cccc(Cl)c2)cc1 INCHI=InChI=1S/C28H27ClN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-10-12-21(13-11-19)33-17-18-6-5-7-20(29)14-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=YCBIKDFZWKJKOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107252 SCANS=4818 82.398521 2911.0 88.596931 2688.0 92.381363 2365.0 104.288177 2894.0 110.61129 2590.0 112.985687 2789.0 139.420792 2463.0 157.973694 2697.0 160.154709 2796.0 221.591919 2984.0 222.617767 2568.0 225.896896 2856.0 239.119675 5046.0 299.119659 4937.0 378.981323 5364.0 398.987793 5132.0 457.167999 43344.0 502.989685 12903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107253 PEPMASS=361.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-geranyloxypsoralen CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ INCHIAUX=SOVNCTNQAWWYAQ-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107253 SCANS=4819 56.207161 6273.0 60.502041 6136.0 69.07029 88744.0 70.276588 6542.0 81.070107 213833.0 95.085358 46839.0 137.132294 8791.0 224.007904 4757340.0 225.01564 10994576.0 242.018372 98997.0 243.026138 224251.0 265.034821 42488.0 266.042175 192246.0 361.140503 10799437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107254 PEPMASS=339.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-geranyloxypsoralen CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ INCHIAUX=SOVNCTNQAWWYAQ-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107254 SCANS=4820 55.054649 3417.0 57.07032 23952.0 66.878242 2982.0 67.054657 29747.0 68.045998 2873.0 69.070213 12547.0 75.026398 11522.0 79.054466 4327.0 81.070129 237619.0 82.389473 2664.0 91.688728 2198.0 92.37014 2825.0 93.036911 14050.0 93.070061 3114.0 95.08564 256124.0 97.101044 4042.0 109.101303 23309.0 137.132538 677411.0 147.043839 4136.0 157.959595 2526.0 159.763977 2863.0 175.039536 5243.0 185.022873 9929.0 195.098541 3152.0 201.018265 10669.0 202.026993 3072.0 203.033844 462276.0 204.634918 2734.0 206.974014 9982.0 216.332886 2404.0 220.984116 2411.0 229.049438 42291.0 234.968857 28040.0 243.065033 52469.0 248.9478 3983.0 264.980408 3386.0 274.963593 3710.0 292.975616 3766.0 297.979706 17152.0 315.990112 197338.0 317.150635 2694.0 321.149933 4111.0 321.260345 9820.0 323.241119 3576.0 326.776581 2631.0 334.005463 3221.0 339.005798 22873.0 339.157074 35385.0 339.206146 5254.0 339.274933 98146.0 357.015533 3303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107255 PEPMASS=429.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-({4-[(2,6-difluorophenyl)carbonyl]piperazinyl}methyl)-6-ethoxychromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(C(=O)c4c(F)cccc4F)CC3)c2c1 INCHI=InChI=1S/C23H22F2N2O4/c1-2-30-16-6-7-20-17(13-16)15(12-21(28)31-20)14-26-8-10-27(11-9-26)23(29)22-18(24)4-3-5-19(22)25/h3-7,12-13H,2,8-11,14H2,1H3 INCHIAUX=VDXUFSXJOAGRCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107255 SCANS=4821 68.049538 5457.0 83.060593 16142.0 84.068222 27975.0 92.373291 3239.0 97.076027 4246.0 98.083977 5841.0 109.048721 2729.0 119.048988 3791.0 138.880417 2924.0 141.014404 1277355.0 147.043808 110189.0 149.059601 11401.0 175.038666 28513.0 175.075012 195750.0 184.056427 86259.0 187.647049 3733.0 191.069946 67375.0 203.070023 98963.0 208.015366 3135.0 210.072021 154588.0 225.082718 28028.0 227.098709 14139.0 239.098404 31956.0 246.112518 31330.0 249.986618 3026.0 271.143921 31434.0 327.065094 6582.0 354.873505 3916.0 375.783142 3660.0 386.118591 193649.0 401.171814 25887.0 429.160889 3203380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107256 PEPMASS=451.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-({4-[(2,6-difluorophenyl)carbonyl]piperazinyl}methyl)-6-ethoxychromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(C(=O)c4c(F)cccc4F)CC3)c2c1 INCHI=InChI=1S/C23H22F2N2O4/c1-2-30-16-6-7-20-17(13-16)15(12-21(28)31-20)14-26-8-10-27(11-9-26)23(29)22-18(24)4-3-5-19(22)25/h3-7,12-13H,2,8-11,14H2,1H3 INCHIAUX=VDXUFSXJOAGRCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107256 SCANS=4822 88.903236 3598.0 92.366112 3388.0 101.185951 3520.0 104.277069 3149.0 113.49276 2718.0 118.641853 3773.0 123.418549 3248.0 422.110687 4291.0 451.142853 4767191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107257 PEPMASS=400.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=colchicine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107257 SCANS=4823 56.050331 8304.0 60.044861 61657.0 60.53307 5651.0 67.809479 5066.0 71.010117 4273.0 75.044884 22558.0 75.603493 4410.0 75.633842 4537.0 84.045174 32540.0 86.060661 10201.0 92.595123 4489.0 98.060593 9130.0 102.055389 5234.0 104.276337 5979.0 111.044411 6085.0 125.059647 5772.0 137.059631 72107.0 138.055618 7816.0 145.065582 7719.0 151.075836 11603.0 152.07074 39463.0 152.591675 5154.0 160.076248 8512.0 165.079208 32092.0 167.070557 11210.0 173.060196 7947.0 175.076492 5422.0 176.070831 34331.0 179.071075 10230.0 181.085693 112513.0 188.085159 11101.0 190.085983 15513.0 191.071213 21253.0 193.07373 24528.0 194.095032 5852.0 195.102051 5423.0 202.086899 10917.0 203.092865 47510.0 205.086349 30589.0 206.096115 9752.0 207.102188 53827.0 211.07724 6400.0 219.088593 28563.0 220.094208 7764.0 221.097427 10100.0 222.112335 26800.0 223.075195 10277.0 225.091049 9567.0 226.099701 11155.0 227.070969 9631.0 234.068436 10325.0 234.111893 179768.0 235.07608 25526.0 235.098694 9036.0 236.080917 6213.0 237.091583 22883.0 238.099792 35104.0 239.105453 55648.0 239.687271 5195.0 240.078857 5843.0 240.116486 7246.0 241.085999 20129.0 242.094086 56070.0 243.104248 7262.0 245.104355 11205.0 247.075012 10365.0 248.083603 23321.0 249.090424 65875.0 250.098618 73856.0 251.07103 36680.0 251.10701 54432.0 252.076797 20202.0 252.114151 46430.0 253.086884 27481.0 253.122177 10709.0 254.095261 44547.0 254.126892 5288.0 255.069046 16303.0 255.101608 60918.0 256.108978 25617.0 257.117279 32433.0 258.089844 22371.0 262.05957 6181.0 262.088806 7765.0 263.06781 37955.0 263.097656 6329.0 264.074921 9528.0 264.103516 24225.0 265.085968 54028.0 265.107605 12447.0 266.093018 84275.0 266.119293 28343.0 267.100769 252339.0 268.108948 76651.0 269.081146 34923.0 269.115845 21597.0 270.088898 84031.0 270.124847 52826.0 271.096069 33728.0 271.127136 12086.0 272.102631 7370.0 272.128906 8236.0 273.110931 39329.0 276.077271 5309.0 276.12439 7530.0 277.08429 83931.0 277.108734 11648.0 278.093231 225436.0 279.064575 61428.0 279.100861 111936.0 280.067505 8706.0 280.100525 64254.0 281.081787 16336.0 281.116699 267188.0 282.124725 860714.0 283.09433 173613.0 283.127502 40456.0 284.100403 91387.0 284.13446 11314.0 285.076294 16069.0 285.111023 435302.0 286.1203 53778.0 287.0914 53073.0 287.12558 15379.0 292.100067 59595.0 293.078552 26135.0 293.111908 47784.0 294.088043 137372.0 294.11499 91215.0 295.091125 407188.0 295.124969 113635.0 296.092743 81050.0 296.128601 41602.0 297.109161 58422.0 298.081909 23645.0 298.118378 205168.0 298.145935 163126.0 299.127197 122807.0 300.094299 16056.0 300.12854 82399.0 301.136292 58163.0 302.113098 78652.0 306.114502 20492.0 307.119263 30414.0 308.097198 24626.0 308.134186 88492.0 309.109253 396243.0 310.119141 1208319.0 311.085632 311734.0 311.121216 53440.0 312.12323 137620.0 313.105896 121582.0 313.143372 291860.0 314.10144 37340.0 314.138916 76955.0 315.11496 43274.0 316.154236 126034.0 320.090698 11225.0 321.098114 8761.0 322.141785 18075.0 323.11792 43794.0 324.122986 172626.0 324.162384 9602.0 325.135162 104801.0 326.110352 248499.0 326.139709 432519.0 327.15094 38195.0 328.117065 269286.0 329.127991 71555.0 330.131958 51887.0 330.170319 36047.0 334.107941 21597.0 335.11438 19511.0 336.121124 47446.0 338.138367 35190.0 339.146515 212916.0 340.154053 335269.0 340.200806 11346.0 341.137817 696819.0 342.132843 219059.0 343.140533 142830.0 349.132996 7995.0 350.137665 31390.0 351.146729 10266.0 352.11792 77391.0 353.122192 8440.0 354.172028 63961.0 356.141663 7540.0 357.155304 31855.0 358.164185 1289217.0 366.131592 25744.0 367.141388 183117.0 368.14917 137516.0 370.128479 11525.0 382.164246 508899.0 383.152527 7607.0 384.142487 18495.0 385.151642 53999.0 398.117126 30304.0 400.174896 26389128.0 402.247894 29123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107258 PEPMASS=422.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=colchicine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107258 SCANS=4824 50.495548 4222.0 52.009121 3731.0 63.519581 4225.0 73.947144 5959.0 84.661858 3772.0 104.28022 4311.0 105.527061 20908.0 148.061386 4502.0 167.056885 3952.0 208.701035 18158.0 305.078857 26941.0 333.139618 5783.0 341.137909 16938.0 348.120819 26335.0 350.1362 18541.0 360.119659 17907.0 362.134705 5669.0 364.116364 53124.0 376.111298 6424.0 378.129517 52735.0 379.137665 102142.0 392.105774 20985.0 392.147369 22232.0 394.161987 1891845.0 406.123627 49055.0 407.134186 84020.0 419.91684 15880.0 422.15683 23054242.0 424.411407 24214.0 440.164886 20579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107259 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107259 SCANS=4825 68.997208 7488.0 69.033836 9244.0 77.666496 7891.0 79.355904 7257.0 89.705437 8206.0 89.765266 7879.0 107.012863 74141.0 109.028343 13469.0 119.048958 42656.0 121.018997 15374.0 121.028526 291861.0 124.717484 7771.0 125.023361 35932.0 135.007935 12265.0 145.028183 131029.0 149.022598 9707.0 153.005646 9717.0 153.018158 206707.0 163.038879 13377.0 169.064865 41287.0 181.06369 15578.0 187.076279 15935.0 197.059097 104097.0 201.053925 9627.0 203.034302 35018.0 208.761673 33011.0 208.78714 15787.0 210.946487 9798.0 215.069901 127491.0 225.053619 125757.0 229.049316 79865.0 242.058456 10241.0 243.064941 271257.0 253.049179 36771.0 269.8815 15208.0 269.9133 25642.0 270.048431 12281.0 271.059967 41766320.0 272.212646 25746.0 272.244385 11697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107260 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107260 SCANS=4826 55.17572 24992.0 89.780586 24848.0 92.406067 32195.0 95.013779 158427.0 101.51963 23854.0 104.31002 28391.0 104.318367 32910.0 107.013809 262730.0 117.034554 370422.0 119.049583 41602.0 123.008751 292110.0 133.029251 56066.0 143.050659 107881.0 145.02916 63357.0 149.024078 40241.0 151.003662 1592162.0 157.065186 144908.0 167.050385 102387.0 169.013718 286634.0 169.065979 1133909.0 171.045609 126082.0 180.057922 177458.0 181.065918 185974.0 182.037048 60643.0 183.044373 179031.0 185.060547 777658.0 187.076462 48621.0 195.045624 436880.0 196.053223 301772.0 197.060898 1965451.0 198.031952 37528.0 199.040451 249097.0 210.031754 255348.0 212.047318 121824.0 213.056046 1247961.0 223.040558 451801.0 224.047546 545037.0 225.055817 2201267.0 239.035812 46802.0 240.042725 160062.0 241.050583 2603692.0 251.035385 139715.0 252.042267 180953.0 267.030334 65118.0 268.038818 361631.0 269.045502 161330928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107261 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107261 SCANS=4827 89.403267 14937.0 93.034637 68017.0 95.013817 35134.0 104.264557 23874.0 105.626373 14878.0 111.335983 19731.0 117.034416 23524.0 121.029602 1423890.0 123.008904 251108.0 133.029678 23246.0 136.182098 18614.0 137.03537 15382.0 139.039902 14755.0 147.009125 90796.0 148.896225 34894.0 149.02449 21971102.0 149.147476 18314.0 169.066116 151324.0 175.003525 204437.0 176.011963 64563.0 181.065964 84475.0 183.044601 23581.0 185.060776 34170.0 195.0457 80450.0 197.060944 241681.0 199.04071 33853.0 200.879669 29256.0 209.616119 29856.0 213.055542 69417.0 223.040802 210038.0 225.057053 184672.0 227.034851 102741.0 241.050873 162273.0 251.0345 216462.0 268.039398 68170.0 268.732239 89475.0 269.045776 77076376.0 269.341858 65087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107262 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107262 SCANS=4828 120.020897 6443.0 121.028427 760464.0 133.028595 29297.0 151.038971 265905.0 153.018356 21001.0 153.069763 4377.0 168.57045 3249.0 169.066223 4070.0 181.064026 5153.0 210.951416 5301.0 225.054718 14000.0 253.048721 16194.0 270.051117 12559.0 271.059937 11483350.0 288.929077 4481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107263 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107263 SCANS=4829 51.257 3187.0 71.410873 3040.0 73.070282 3596.0 82.412643 3823.0 82.41835 3443.0 158.002792 3140.0 158.543091 3683.0 197.061432 5246.0 210.212906 6673.0 213.05629 3911.0 225.055557 15242.0 241.050308 15776.0 269.045715 4608057.0 539.099976 21837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107264 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107264 SCANS=4830 52.975719 1922.0 67.860512 2139.0 84.959908 2407.0 136.237564 2668.0 158.004868 2661.0 158.927338 3898.0 185.439301 2283.0 210.016006 3425.0 232.928986 28254.0 250.938644 22712.0 270.581512 2453.0 293.041992 236022.0 293.137634 79556.0 293.174896 4403.0 311.052551 10176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107265 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107265 SCANS=4831 51.653549 2681.0 82.384827 2641.0 104.269997 3818.0 108.375252 2759.0 149.02449 83190.0 208.865906 11811.0 269.045776 738995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107266 PEPMASS=261.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-chlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1F)c1ccc(Cl)cc1 INCHI=InChI=1S/C15H10ClFO/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17/h1-10H/b10-7+ INCHIAUX=UVDHXQBYZSKOPE-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107266 SCANS=4832 50.015862 5112.0 51.023491 7068.0 59.21312 4718.0 64.788483 3484.0 66.738724 4061.0 75.023293 4520.0 75.165321 3204.0 77.039284 4824.0 86.999908 25646.0 91.0541 5240.0 97.044563 32677.0 101.039436 7917.0 105.033638 7050.0 111.000168 6509.0 117.970337 7167.0 121.044769 817756.0 123.024117 6691.0 125.02932 8492.0 125.039719 235680.0 129.010147 7047.0 129.044357 7289.0 130.041412 23686.0 137.015259 137781.0 138.994507 2128237.0 141.010574 5879.0 149.039703 5131448.0 149.95961 7109.0 154.935638 6465.0 162.07132 4433.0 165.010056 309516.0 177.069229 6535.0 178.078308 6488.0 196.067032 4023.0 197.075562 36373.0 198.083344 26143.0 210.747589 5080.0 225.070694 165835.0 226.078583 408288.0 233.052902 63932.0 241.041473 28015.0 243.036774 240570.0 243.065247 6465.0 246.023804 39140.0 260.039886 5174.0 261.047302 11722192.0 262.14151 6744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107267 PEPMASS=269.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-4-methoxy-2'-methylchalcone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2C)cc1 INCHI=InChI=1S/C17H16O3/c1-12-11-14(18)6-9-16(12)17(19)10-5-13-3-7-15(20-2)8-4-13/h3-11,18H,1-2H3/b10-5+ INCHIAUX=AJFTWGKYXHISKT-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107267 SCANS=4833 52.541969 12113.0 54.026711 11311.0 68.727524 11192.0 79.054314 64401.0 98.068443 11353.0 103.053993 23085.0 104.293961 13200.0 105.069923 66173.0 107.049217 170591.0 109.064827 99289.0 115.474739 10444.0 118.041367 55195.0 121.064552 97266.0 122.036369 14700.0 125.059914 23489.0 127.505592 11740.0 133.064682 1767692.0 135.04393 7897458.0 137.05954 603972.0 147.224274 12025.0 161.05957 15435851.0 166.094482 21118.0 168.112457 11925.0 208.088242 52801.0 209.096924 20299.0 223.111359 577357.0 234.312881 11411.0 251.106186 608487.0 254.093552 74402.0 269.116791 31769360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107268 PEPMASS=267.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-4-methoxy-2'-methylchalcone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2C)cc1 INCHI=InChI=1S/C17H16O3/c1-12-11-14(18)6-9-16(12)17(19)10-5-13-3-7-15(20-2)8-4-13/h3-11,18H,1-2H3/b10-5+ INCHIAUX=AJFTWGKYXHISKT-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107268 SCANS=4834 78.543861 3095.0 92.405067 3069.0 93.033623 3850.0 104.316689 3625.0 119.049751 93938.0 119.05864 5330.0 130.992325 6403.0 145.015778 5748.0 145.029022 154717.0 146.036789 139718.0 158.016403 3027.0 159.04454 53153.0 161.023773 83082.0 178.026733 662676.0 207.081543 25018.0 209.059799 4315.0 209.841934 6271.0 211.075836 28349.0 223.076111 68588.0 224.083954 66920.0 237.055603 42601.0 251.071075 276905.0 252.078842 1530602.0 267.102295 7731390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107269 PEPMASS=399.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[4-(4-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-14-5-7-15(8-6-14)24-9-11-25(12-10-24)18(26)13-28-20-22-17-4-2-1-3-16(17)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=OHKRLDZFQRHQGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107269 SCANS=4835 56.049992 11280.0 70.065521 6261.0 77.039307 5980.0 83.599792 4302.0 90.034889 8776.0 103.763443 4152.0 104.050087 4540.0 109.115784 5009.0 124.056053 22249.0 130.06456 8132.0 131.068665 7911.0 132.044373 2342255.0 136.05574 25313.0 138.071335 463498.0 145.040298 18453.0 146.058731 4899.0 150.054932 408756.0 150.070221 25365.0 150.93927 4344.0 158.059662 10235.0 159.063095 10909.0 164.087753 36828.0 178.090179 17353.0 179.026947 11270.0 179.097824 114983.0 180.105591 5686.0 181.113464 14400540.0 181.745056 4978.0 191.027267 2302765.0 207.092484 18670.0 219.022186 15750677.0 231.114075 8670.0 232.115906 29956.0 243.112595 60871.0 244.115463 110745.0 271.107544 158042.0 272.110809 376347.0 366.994965 7399.0 399.128021 4838660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107270 PEPMASS=397.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-[4-(4-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-14-5-7-15(8-6-14)24-9-11-25(12-10-24)18(26)13-28-20-22-17-4-2-1-3-16(17)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=OHKRLDZFQRHQGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107270 SCANS=4836 57.026562 3138.0 57.975159 21826.0 61.962799 2888.0 66.766373 3993.0 109.296997 3299.0 116.050377 5565.0 118.695534 3211.0 126.011581 23417.0 127.014877 15363.0 128.050476 13551.0 129.054062 7519.0 130.065964 22194.0 131.069534 14885.0 144.045242 17074.0 145.040436 218055.0 158.048782 11487.0 158.06105 20348.0 159.051086 8063.0 159.064438 18878.0 160.040192 25232.0 161.043701 14340.0 176.071823 13080.0 177.074585 7362.0 184.040939 12381.0 185.043549 16891.0 189.012726 1044540.0 190.020447 237427.0 192.928894 7271.0 197.107391 4232.0 198.112503 4506.0 199.124191 41393.0 200.127472 65538.0 201.103943 13536.0 202.050079 5784.0 202.106171 19341.0 202.72731 3103.0 203.05426 14167.0 209.06778 7851.0 213.103271 29030.0 214.106567 39693.0 215.118561 4387.0 216.122635 7716.0 216.772003 4237.0 217.00766 3622537.0 229.097412 31189.0 230.100677 40843.0 231.813553 3414.0 243.11351 13303.0 244.117035 21183.0 245.093369 8116.0 246.095413 7739.0 269.094025 14686.0 270.095978 30451.0 275.10257 4272.0 276.105438 25581.0 311.059174 32683.0 312.062225 111702.0 397.113922 5146614.0 419.467865 3747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107271 PEPMASS=398.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[4-(4-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-14-5-7-15(8-6-14)24-9-11-25(12-10-24)18(26)13-28-20-22-17-4-2-1-3-16(17)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=OHKRLDZFQRHQGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107271 SCANS=4837 70.065582 5348.0 81.215179 2897.0 101.818863 3012.0 115.473061 3240.0 118.660873 3379.0 122.582169 3799.0 130.065063 71407.0 130.074966 4723.0 132.544022 2819.0 134.598221 3083.0 136.214828 2864.0 144.044632 13466.0 146.060059 70658.0 146.072266 5178.0 158.060043 115901.0 173.070984 3802.0 181.112152 3190.0 186.055161 14756.0 201.066147 13473.0 215.117874 18576.0 219.021667 6950.0 220.02359 3790.0 231.112488 128863.0 241.218796 3129.0 243.112579 1049062.0 263.010742 59110.0 271.107361 3465759.0 284.139191 41422.0 299.99234 3903.0 365.993713 45262.0 398.019012 126742.0 398.080658 6605.0 398.137482 3553.0 398.248566 3601.0 469.114227 3348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107272 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](3-methyl-4-nitrophenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)NCCc2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-] INCHI=InChI=1S/C19H19N3O3/c1-12-11-14(7-8-18(12)22(24)25)19(23)20-10-9-15-13(2)21-17-6-4-3-5-16(15)17/h3-8,11,21H,9-10H2,1-2H3,(H,20,23) INCHIAUX=KKIVPOXYVUDHPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107272 SCANS=4838 57.589809 2681.0 61.36533 2722.0 68.072617 3057.0 82.399063 5281.0 112.109657 3213.0 117.069946 6493.0 130.065125 4641.0 131.085403 3839.0 132.080841 6793.0 135.56012 2936.0 143.072891 93379.0 144.081345 6463.0 156.079987 4914.0 157.08873 22560.0 158.096436 6678713.0 164.033936 31420.0 176.070877 3351.0 190.072571 4577.0 207.076263 133508.0 303.112305 5392.0 321.123871 44178.0 321.68576 2966.0 338.149445 1379908.0 341.950134 3288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107273 PEPMASS=336.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](3-methyl-4-nitrophenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)NCCc2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-] INCHI=InChI=1S/C19H19N3O3/c1-12-11-14(7-8-18(12)22(24)25)19(23)20-10-9-15-13(2)21-17-6-4-3-5-16(15)17/h3-8,11,21H,9-10H2,1-2H3,(H,20,23) INCHIAUX=KKIVPOXYVUDHPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107273 SCANS=4839 73.9617 3145.0 87.876007 3355.0 91.419594 2866.0 109.436913 2917.0 118.663757 3170.0 130.065826 26847.0 136.040421 249124.0 149.880402 3552.0 152.035721 3664.0 162.056488 30358.0 165.067551 30228.0 175.052872 3225.0 179.046463 2046746.0 192.054337 47718.0 193.062546 22141.0 199.088013 17303.0 202.389618 3149.0 209.095062 7111.0 209.114075 6251.0 224.045181 4576.0 261.893066 7043.0 336.135986 6420580.0 337.74939 3548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107274 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](3-methyl-4-nitrophenyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)NCCc2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-] INCHI=InChI=1S/C19H19N3O3/c1-12-11-14(7-8-18(12)22(24)25)19(23)20-10-9-15-13(2)21-17-6-4-3-5-16(15)17/h3-8,11,21H,9-10H2,1-2H3,(H,20,23) INCHIAUX=KKIVPOXYVUDHPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107274 SCANS=4840 72.226791 2390.0 79.379646 2147.0 92.391037 2478.0 104.303429 2524.0 136.040436 5814.0 179.046402 122074.0 212.062805 2250.0 313.927887 2590.0 336.135986 583453.0 381.982391 10783.0 382.102997 3205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107275 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](3-methyl-4-nitrophenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)NCCc2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-] INCHI=InChI=1S/C19H19N3O3/c1-12-11-14(7-8-18(12)22(24)25)19(23)20-10-9-15-13(2)21-17-6-4-3-5-16(15)17/h3-8,11,21H,9-10H2,1-2H3,(H,20,23) INCHIAUX=KKIVPOXYVUDHPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107275 SCANS=4841 50.419109 2611.0 55.574039 2601.0 61.346169 2220.0 62.256519 2603.0 66.084038 3022.0 68.053009 2539.0 73.949966 3330.0 92.371292 3164.0 118.652977 2418.0 144.080338 6449.0 157.088028 4442.0 158.096497 2679.0 186.245239 2881.0 208.068741 3322.0 278.562164 2470.0 336.892212 3294.0 359.622375 20152.0 360.131439 3124884.0 361.903961 3541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107276 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-methylpyrazol-5-yl]-N-propyl carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1c(N=C(O)c2ccc3c(c2)OCCO3)cnn1C INCHI=InChI=1S/C17H20N4O4/c1-3-6-18-17(23)15-12(10-19-21(15)2)20-16(22)11-4-5-13-14(9-11)25-8-7-24-13/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,22) INCHIAUX=QFQQOKVKOYAWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107276 SCANS=4842 50.86887 2597.0 59.94693 3159.0 60.081261 182918.0 66.769272 2810.0 76.149643 2776.0 124.050034 4193.0 129.069534 4153.0 130.065704 6438.0 137.059494 4461.0 144.080612 12749.0 150.0298 176319.0 153.054581 6263.0 156.080795 187691.0 163.03891 3058820.0 168.040344 182251.0 172.09938 82665.0 190.049332 4547.0 191.033829 120751.0 202.050476 4152.0 242.092819 5938.0 247.069794 5523.0 260.103546 36962.0 286.08194 1972439.0 299.118378 6551.0 327.111115 114014.0 345.121094 263575.0 345.155975 525797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107277 PEPMASS=343.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-methylpyrazol-5-yl]-N-propyl carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1c(N=C(O)c2ccc3c(c2)OCCO3)cnn1C INCHI=InChI=1S/C17H20N4O4/c1-3-6-18-17(23)15-12(10-19-21(15)2)20-16(22)11-4-5-13-14(9-11)25-8-7-24-13/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,22) INCHIAUX=QFQQOKVKOYAWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107277 SCANS=4843 58.0294 3377.0 70.045593 2573.0 73.986183 2574.0 91.713837 2627.0 92.422577 3949.0 96.056602 2963.0 105.02169 15095.0 107.013481 24374.0 122.035881 14924.0 135.045303 14378.0 158.643372 2424.0 171.043839 4817.0 186.067123 5298.0 202.048386 3800.0 206.89827 6104.0 207.090698 2905.0 213.015244 5722.0 216.055328 3556.0 228.078186 22046.0 230.057297 244207.0 243.065628 16932.0 256.071777 10310.0 258.088593 715081.0 315.110901 11964.0 343.141388 2102085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107278 PEPMASS=367.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-methylpyrazol-5-yl]-N-propyl carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1c(N=C(O)c2ccc3c(c2)OCCO3)cnn1C INCHI=InChI=1S/C17H20N4O4/c1-3-6-18-17(23)15-12(10-19-21(15)2)20-16(22)11-4-5-13-14(9-11)25-8-7-24-13/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,22) INCHIAUX=QFQQOKVKOYAWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107278 SCANS=4844 56.570919 2824.0 69.07328 3208.0 70.469017 2948.0 91.107582 2647.0 92.410477 3103.0 95.717216 3298.0 104.322144 3245.0 118.695023 3214.0 121.793503 3000.0 125.529938 2734.0 183.903244 2666.0 209.989304 5819.0 232.953339 2869.0 367.13736 4744272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107279 PEPMASS=379.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-methylpyrazol-5-yl]-N-propyl carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1c(N=C(O)c2ccc3c(c2)OCCO3)cnn1C INCHI=InChI=1S/C17H20N4O4/c1-3-6-18-17(23)15-12(10-19-21(15)2)20-16(22)11-4-5-13-14(9-11)25-8-7-24-13/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,22) INCHIAUX=QFQQOKVKOYAWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107279 SCANS=4845 60.638969 2061.0 72.3405 2434.0 90.151466 2195.0 101.333763 2374.0 103.930367 2096.0 106.483597 2245.0 107.902473 2482.0 120.597076 2301.0 136.26413 2269.0 146.961243 12455.0 174.956375 171258.0 193.676453 2760.0 230.05658 4636.0 242.943756 96082.0 258.088867 67093.0 310.931702 18191.0 320.816681 2466.0 343.141418 337861.0 378.981445 4372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107280 PEPMASS=354.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H15N5O2S/c1-10-12(20-16(24-10)11-6-4-3-5-7-11)8-25-17-21-13-14(22(17)2)18-9-19-15(13)23/h3-7,9H,8H2,1-2H3,(H,18,19,23) INCHIAUX=XQBJXYUIRHAXBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107280 SCANS=4846 60.857262 2687.0 67.449783 2795.0 69.033867 30205.0 85.984718 2922.0 86.369766 2779.0 104.049362 378557.0 104.275383 3832.0 104.282913 3244.0 105.033249 4454.0 171.493912 5745.0 172.075485 5803931.0 172.660263 5901.0 183.033478 90450.0 213.102432 17984.0 354.101227 1597596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107281 PEPMASS=376.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H15N5O2S/c1-10-12(20-16(24-10)11-6-4-3-5-7-11)8-25-17-21-13-14(22(17)2)18-9-19-15(13)23/h3-7,9H,8H2,1-2H3,(H,18,19,23) INCHIAUX=XQBJXYUIRHAXBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107281 SCANS=4847 63.07431 2996.0 67.700531 3652.0 68.285583 3386.0 69.033813 6370.0 104.049377 126867.0 158.96463 3511.0 168.022003 7508.0 172.075455 841045.0 186.032471 36882.0 196.017227 140153.0 197.396805 3291.0 204.007309 250856.0 205.015228 913575.0 215.989563 7009.0 227.007034 4310.0 269.015594 325398.0 350.436584 3866.0 363.011444 4097.0 366.000671 3402.0 374.187195 4615.0 376.083252 7414749.0 377.993195 3879.0 398.033997 3460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107282 PEPMASS=352.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-methyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H15N5O2S/c1-10-12(20-16(24-10)11-6-4-3-5-7-11)8-25-17-21-13-14(22(17)2)18-9-19-15(13)23/h3-7,9H,8H2,1-2H3,(H,18,19,23) INCHIAUX=XQBJXYUIRHAXBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107282 SCANS=4848 104.305107 2612.0 147.03096 2616.0 149.047134 28904.0 157.967422 2841.0 168.876663 2906.0 179.002716 28752.0 180.011246 1532092.0 181.019012 204850.0 181.037582 3746.0 241.667343 2413.0 292.754883 2582.0 303.219666 2325.0 313.505524 2475.0 352.087402 395509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107283 PEPMASS=158.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2R)-5-oxopyrrolidine-2-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CCC(O)=N1 INCHI=InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m1/s1 INCHIAUX=QYJOOVQLTTVTJY-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107283 SCANS=4849 51.10577 3381.0 55.935169 3533.0 56.04998 111754.0 56.965199 4092.0 70.942039 13073.0 78.997467 27824.0 83.845161 17014.0 84.04464 13121774.0 84.245193 18875.0 88.952637 4819.0 97.007637 64902.0 102.054909 5041.0 106.991951 159981.0 111.968307 20432.0 112.076027 14474.0 115.047256 4606.0 115.964157 16043.0 116.961433 6307.0 118.516953 3562.0 125.002419 303056.0 129.978622 4240.0 130.04982 233735.0 130.086197 411620.0 134.971802 5481.0 135.011414 4948.0 136.228592 3169.0 148.018417 13848.0 158.081116 2382254.0 163.783981 3297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107284 PEPMASS=180.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2R)-5-oxopyrrolidine-2-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CCC(O)=N1 INCHI=InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m1/s1 INCHIAUX=QYJOOVQLTTVTJY-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107284 SCANS=4850 56.965229 34253.0 68.119347 2213.0 72.625557 2169.0 72.714104 1929.0 79.510063 11030.0 83.1147 2119.0 83.772881 2229.0 84.044579 32366.0 84.959862 2484.0 88.515427 48426.0 91.018066 29871.0 93.623848 2035.0 97.520493 54610.0 97.991203 33141.0 100.023178 240113.0 102.512497 4178.0 109.028473 206248.0 111.517647 13121.0 111.531479 19740.0 113.929192 2245.0 114.020447 37134.0 116.00177 9782.0 118.033638 12250.0 120.522949 2844.0 120.536308 26601.0 123.025833 187153.0 125.962807 2484.0 128.036331 10106.0 132.031174 227469.0 134.533279 27271.0 137.041519 58621.0 140.001587 3413.0 141.036728 5499.0 143.538834 18738.0 146.047073 52022.0 148.549026 10415.0 155.974304 2536.0 156.975845 5005.0 167.996811 2785.0 174.98497 3937.0 180.013397 30866.0 180.029709 2918.0 180.062958 36536.0 180.079971 5376.0 185.271606 2260.0 185.423264 2417.0 186.007614 28182.0 190.562515 2128.0 204.018082 34559.0 209.022278 5198.0 210.509109 3191.0 222.02803 5258.0 227.034256 20496.0 245.043396 2274.0 299.887054 2064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107285 PEPMASS=271.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-fluorophenyl)-6-methoxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)c(-c3ccc(F)cc3)cc2c1 INCHI=InChI=1S/C16H11FO3/c1-19-13-6-7-15-11(8-13)9-14(16(18)20-15)10-2-4-12(17)5-3-10/h2-9H,1H3 INCHIAUX=DIIPKTTXXMDJGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107285 SCANS=4851 50.792561 3139.0 52.081951 3049.0 58.048698 2701.0 62.008709 2728.0 66.904373 3279.0 92.365837 4972.0 109.044662 121649.0 130.065018 28009.0 136.190414 3684.0 146.059799 14870.0 152.062454 4051.0 158.059158 26213.0 159.060364 12865.0 165.069199 24235.0 167.086227 7463.0 172.068283 26610.0 183.060104 69604.0 184.067917 76523.0 185.075424 36804.0 187.090897 72817.0 195.060699 20620.0 195.080582 29796.0 196.068085 13259.0 197.075912 24088.0 199.055115 13498.0 200.06282 229360.0 201.069702 5043.0 208.051498 36124.0 211.066238 5118.0 212.063553 54073.0 213.071426 7468.0 214.07901 5174.0 215.08638 947753.0 223.07457 3869.0 225.081848 5118.0 227.08667 26235.0 228.057419 21309.0 231.112946 48483.0 236.046799 17209.0 243.081268 159780.0 243.112579 142443.0 251.069962 109030.0 256.051086 26442.0 269.9245 8759.0 271.07605 8558719.0 271.101379 366599.0 272.234253 6828.0 284.139496 11976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107286 PEPMASS=338.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CC(O)=NCCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)12-19(23)21-10-9-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=FBHOQPSEXSIEEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107286 SCANS=4852 52.389999 25802.0 55.191811 27432.0 57.387341 36386.0 82.265167 27689.0 89.928123 31233.0 103.054733 40833.0 105.069908 1218217.0 115.054619 41716.0 122.09639 1061712.0 133.065018 48784.0 161.059845 178441.0 174.784012 40578.0 189.05452 83390336.0 217.049469 91525896.0 320.128601 311803.0 325.410095 34399.0 338.138214 14254370.0 357.868378 37051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107287 PEPMASS=336.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CC(O)=NCCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)12-19(23)21-10-9-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=FBHOQPSEXSIEEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107287 SCANS=4853 65.039177 120115.0 66.713371 14155.0 67.018303 60793.0 73.967331 14802.0 95.013428 15037.0 98.024727 61532.0 107.050423 20698.0 108.021446 504495.0 109.029297 8401652.0 109.328796 14572.0 117.070793 33897.0 121.029587 34206.0 121.065681 35782.0 122.024643 37653.0 130.042068 284996.0 133.02919 254329.0 135.044739 132078.0 145.065521 2718898.0 147.044983 283201.0 148.016235 812832.0 153.551956 15169.0 161.059998 188180.0 171.045242 109364.0 173.022873 19823.0 174.031906 334904.0 175.040619 75063.0 186.054794 33474.0 187.039719 2692798.0 188.047989 1444300.0 188.071457 459820.0 189.055389 4995417.0 190.051346 57051.0 200.070709 106933.0 201.079498 101641.0 202.05043 628001.0 202.087418 81262.0 204.065964 17751.0 214.050766 60728.0 214.086472 162334.0 215.034729 6489716.0 220.03685 211255.0 226.087173 341864.0 228.102982 98179.0 230.045364 154682.0 232.060669 292466.0 233.069199 66021.0 245.069641 63231.0 252.102921 77404.0 264.138702 20578.0 266.085968 32536.0 266.119385 121718.0 268.098022 263551.0 268.134033 265665.0 268.166412 26432.0 277.111267 152771.0 279.090118 64041.0 280.098267 24443.0 292.134064 1346596.0 293.104706 63661.0 294.113831 444235.0 303.24765 56594.0 308.127899 26521.0 318.112732 139452.0 321.100739 645432.0 334.510162 100012.0 335.685669 66961.0 336.124084 93127304.0 337.748688 100005.0 338.206787 18216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107288 PEPMASS=360.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CC(O)=NCCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)12-19(23)21-10-9-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=FBHOQPSEXSIEEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107288 SCANS=4854 61.107281 7845.0 73.95816 11607.0 90.866951 9687.0 97.767326 8610.0 105.069923 160680.0 106.072906 8904.0 157.985107 9734.0 217.10643 9879.0 297.032471 13360.0 298.065857 11432.0 314.503143 10654.0 358.365173 17834.0 359.116852 10616.0 359.617035 77029.0 360.120453 49125316.0 360.620117 69691.0 361.891663 17064.0 382.101471 15025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107289 PEPMASS=673.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CC(O)=NCCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)12-19(23)21-10-9-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=FBHOQPSEXSIEEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107289 SCANS=4855 53.304379 3373.0 68.597313 3171.0 69.129807 2906.0 80.090584 3144.0 92.396637 3041.0 108.021538 4451.0 109.029381 173669.0 120.272087 3220.0 145.065933 26225.0 148.016495 16849.0 187.039978 28880.0 188.048569 15712.0 188.072968 3145.0 189.055756 107781.0 202.050507 5118.0 209.480026 3357.0 215.034927 121271.0 232.061081 5195.0 277.108917 5034.0 280.484833 3782.0 292.133698 22976.0 294.114624 5052.0 321.101379 5733.0 336.124359 3526843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107290 PEPMASS=335.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-6-(piperazinylmethyl)-1,3,5-trihydro-1,3-thiazolino[3,2-h]purine- 2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3scc(CN4CCNCC4)n32)n(C)c1=O INCHI=InChI=1S/C14H18N6O2S/c1-17-11-10(12(21)18(2)14(17)22)20-9(8-23-13(20)16-11)7-19-5-3-15-4-6-19/h8,15H,3-7H2,1-2H3 INCHIAUX=QBAXPCNWEPVYSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107290 SCANS=4856 56.049961 109696.0 56.382832 3644.0 66.736877 3796.0 68.049843 4755.0 70.065529 7028.0 83.024063 5916.0 83.060516 16889.0 84.068459 57534.0 85.076286 728353.0 86.084267 47099.0 97.075844 6286.0 99.091713 52123.0 106.064774 4231.0 123.091751 82262.0 124.09951 353791.0 125.107147 37720.0 157.951172 4195.0 164.027084 5487.0 192.022446 20660.0 205.071381 6517.0 210.033493 39970.0 211.029831 3982.0 221.048065 7607.0 234.019669 5318.0 237.044052 4647.0 249.043854 5551298.0 251.057922 28242.0 253.074615 34408.0 266.647736 4349.0 267.05426 113678.0 278.106354 6440.0 285.970428 3887.0 292.086761 28992.0 312.229431 4997.0 320.103546 5889.0 328.759216 4575.0 333.550659 17668.0 335.128082 16691459.0 336.716248 15966.0 336.7612 4862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107291 PEPMASS=357.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-6-(piperazinylmethyl)-1,3,5-trihydro-1,3-thiazolino[3,2-h]purine- 2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3scc(CN4CCNCC4)n32)n(C)c1=O INCHI=InChI=1S/C14H18N6O2S/c1-17-11-10(12(21)18(2)14(17)22)20-9(8-23-13(20)16-11)7-19-5-3-15-4-6-19/h8,15H,3-7H2,1-2H3 INCHIAUX=QBAXPCNWEPVYSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107291 SCANS=4857 54.253201 2243.0 72.784126 2315.0 73.945732 2736.0 86.370934 2246.0 92.70945 2532.0 117.829063 2209.0 122.812042 2405.0 186.707718 2420.0 333.851593 3809.0 357.110107 411282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107292 PEPMASS=340.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylergonovine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CO)N=C(O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107292 SCANS=4858 54.166649 3249.0 55.054932 3847.0 72.081062 68148.0 82.404358 3588.0 90.091423 64005.0 92.383179 4468.0 103.296242 3435.0 124.629257 3280.0 126.091141 78217.0 127.046249 3516.0 142.568237 3722.0 144.101669 54404.0 167.07402 5424.0 168.080399 36886.0 180.080521 279590.0 181.086807 3534.0 182.081192 9736.0 182.086609 9903.0 182.097519 54018.0 183.292007 3764.0 191.072906 8505.0 192.080643 108456.0 192.099319 5290.0 193.075363 5119.0 194.05954 3648.0 194.096405 101741.0 195.10405 5372.0 196.113007 13881.0 197.106949 497673.0 203.872849 4659.0 207.068039 29689.0 207.091812 43250.0 208.075882 1528339.0 208.099319 290183.0 209.106796 6030.0 220.075928 16231.0 220.098526 4853.0 221.105759 59355.0 222.113403 26427.0 222.52356 4355.0 223.122543 2593719.0 224.093491 47181.0 225.101593 118959.0 225.139709 17198.0 236.092422 5966.0 237.100739 3688.0 250.134338 7873.0 251.117188 149478.0 251.152512 17548.0 254.105804 6148.0 269.127747 135821.0 269.160278 5984.0 279.113708 8279.0 279.148285 264782.0 297.158966 963012.0 307.166809 3719.0 309.157684 35620.0 322.190399 171796.0 325.177521 84532.0 338.583923 4225.0 340.20108 9962823.0 341.829041 6822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107293 PEPMASS=362.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylergonovine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CO)N=C(O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107293 SCANS=4859 57.52309 2152.0 65.095108 2300.0 65.981552 2296.0 82.397682 3250.0 92.37941 2424.0 99.91246 3278.0 102.962807 2756.0 106.996483 2410.0 136.207733 3227.0 291.1091 5104.0 319.140594 129302.0 319.182739 5003.0 320.89856 3173.0 338.909729 11967.0 344.171783 17269.0 362.183105 1802144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107294 PEPMASS=374.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methylergonovine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CO)N=C(O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107294 SCANS=4860 65.011047 2671.0 67.666313 2358.0 86.950592 2206.0 92.39164 3238.0 221.900864 2422.0 393.599182 2663.0 658.807373 2437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107295 PEPMASS=338.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methylergonovine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CO)N=C(O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107295 SCANS=4861 54.925571 2240.0 57.5233 1949.0 62.106091 2327.0 65.622467 2009.0 68.160828 2095.0 68.399513 1947.0 78.649193 2219.0 82.410362 2494.0 87.187973 2369.0 92.390381 3128.0 122.134781 2226.0 127.037407 2802.0 184.397034 2356.0 195.092926 9408.0 223.124298 21350.0 224.027176 2588.0 248.322876 2300.0 249.102417 8085.0 338.141479 5793.0 338.187714 176594.0 354.340942 2551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107296 PEPMASS=483.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4. 4.0]dec-3-yl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cc(C)ccc2C)cc(OC)c1OC INCHI=InChI=1S/C28H38N2O5/c1-18-9-10-19(2)22(14-18)29-25(31)17-30-13-12-28(32)11-7-6-8-21(28)26(30)20-15-23(33-3)27(35-5)24(16-20)34-4/h9-10,14-16,21,26,32H,6-8,11-13,17H2,1-5H3,(H,29,31) INCHIAUX=MGXWFQMOWOODPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107296 SCANS=4862 56.049961 201386.0 67.054672 57205.0 73.420311 3552.0 84.044418 23337.0 91.054108 13232.0 93.069817 5538.0 107.085503 31707.0 109.101288 44878.0 110.059608 8525.0 118.67382 4824.0 119.085457 65392.0 122.096352 510763.0 125.022919 3135.0 134.096375 1487884.0 140.161697 3493.0 148.111954 198960.0 151.075546 4731.0 151.412582 3507.0 154.062546 15642.0 162.090988 34670.0 166.062271 29671.0 167.070023 15907.0 169.085815 19391.0 173.107178 5210.0 177.078461 48425.0 179.117752 336695.0 181.08577 584354.0 187.122604 5616.0 191.117722 1029307.0 192.077667 6328.0 195.101608 14158.0 197.080276 7156.0 205.13353 942422.0 207.101364 43316.0 208.096954 38101.0 219.101913 24753.0 228.114624 5186.0 230.129837 15744.0 233.117966 30112.0 243.138687 7051.0 244.145523 57057.0 256.147308 27024.0 259.132294 5137.0 261.148834 46227.0 270.150238 6431.0 272.138641 4021.0 273.147095 3878.0 275.163727 155525.0 279.158661 3918.0 284.162781 14116.0 285.172638 36714.0 286.14505 5499.0 287.163879 134238.0 297.193176 6172.0 316.19043 143409.0 334.200165 51080.0 357.180542 102514.0 392.59021 4357.0 465.274139 1181514.0 483.284821 4509189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107297 PEPMASS=527.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4. 4.0]dec-3-yl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cc(C)ccc2C)cc(OC)c1OC INCHI=InChI=1S/C28H38N2O5/c1-18-9-10-19(2)22(14-18)29-25(31)17-30-13-12-28(32)11-7-6-8-21(28)26(30)20-15-23(33-3)27(35-5)24(16-20)34-4/h9-10,14-16,21,26,32H,6-8,11-13,17H2,1-5H3,(H,29,31) INCHIAUX=MGXWFQMOWOODPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107297 SCANS=4863 53.557121 2446.0 54.89003 2315.0 73.966698 3095.0 73.971298 3661.0 82.029701 17039.0 92.399597 3325.0 118.680183 2900.0 120.082039 47692.0 142.369186 2315.0 143.452209 2779.0 158.003983 3108.0 159.881958 2826.0 162.092453 5328.0 185.434021 2985.0 203.119064 57903.0 220.678787 3519.0 227.447525 2513.0 251.439697 3103.0 476.791809 3239.0 481.270538 380026.0 527.277405 44680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107298 PEPMASS=505.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4. 4.0]dec-3-yl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cc(C)ccc2C)cc(OC)c1OC INCHI=InChI=1S/C28H38N2O5/c1-18-9-10-19(2)22(14-18)29-25(31)17-30-13-12-28(32)11-7-6-8-21(28)26(30)20-15-23(33-3)27(35-5)24(16-20)34-4/h9-10,14-16,21,26,32H,6-8,11-13,17H2,1-5H3,(H,29,31) INCHIAUX=MGXWFQMOWOODPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107298 SCANS=4864 59.17252 2704.0 63.703011 2811.0 105.234398 3534.0 105.299843 3104.0 129.777634 2686.0 163.939651 3029.0 189.052017 7157.0 213.100266 6704.0 286.116669 4536.0 291.478699 3334.0 329.623413 3358.0 360.956909 2979.0 374.391205 3357.0 379.164429 4168.0 475.229065 3927.0 487.25708 49449.0 489.231171 3651.0 505.266754 4198080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107299 PEPMASS=517.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4. 4.0]dec-3-yl]acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cc(C)ccc2C)cc(OC)c1OC INCHI=InChI=1S/C28H38N2O5/c1-18-9-10-19(2)22(14-18)29-25(31)17-30-13-12-28(32)11-7-6-8-21(28)26(30)20-15-23(33-3)27(35-5)24(16-20)34-4/h9-10,14-16,21,26,32H,6-8,11-13,17H2,1-5H3,(H,29,31) INCHIAUX=MGXWFQMOWOODPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107299 SCANS=4865 60.71447 3134.0 73.960632 4131.0 80.614532 2654.0 92.385742 3091.0 100.432007 2551.0 118.66243 3385.0 126.689194 2652.0 172.889572 2461.0 243.676498 2550.0 245.277039 2569.0 517.247192 35358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107300 PEPMASS=368.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-furylcarbonylamino)phenyl 3,4-dimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1OC INCHI=InChI=1S/C20H17NO6/c1-24-16-9-8-13(11-18(16)25-2)20(23)27-15-6-3-5-14(12-15)21-19(22)17-7-4-10-26-17/h3-12H,1-2H3,(H,21,22) INCHIAUX=AQFMQERKASEFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107300 SCANS=4866 51.0238 3429.0 53.039299 3421.0 65.039017 7726.0 66.046593 4799.0 68.026382 3535.0 68.997513 13581.0 75.634903 3217.0 77.03904 5007.0 79.014153 3112.0 79.018829 18262.0 79.054489 38157.0 81.03421 4220.0 81.070183 13488.0 82.399078 3314.0 82.404053 4117.0 94.041298 19865.0 98.036377 14804.0 105.033783 5451.0 107.013496 3784.0 109.028748 30101.0 109.065071 33470.0 111.007843 6749.0 112.18737 4012.0 115.222107 2963.0 122.036186 50076.0 126.031181 38233.0 129.760132 3334.0 137.023407 14939.0 137.059677 7823.0 141.054291 7546.0 150.403656 4077.0 155.070984 62448.0 157.979584 3799.0 164.509155 4924.0 165.054733 14608238.0 166.569016 3575.0 230.043442 33019.0 239.113815 4947.0 307.969574 4347.0 368.11264 1211937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107301 PEPMASS=390.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-furylcarbonylamino)phenyl 3,4-dimethoxybenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1OC INCHI=InChI=1S/C20H17NO6/c1-24-16-9-8-13(11-18(16)25-2)20(23)27-15-6-3-5-14(12-15)21-19(22)17-7-4-10-26-17/h3-12H,1-2H3,(H,21,22) INCHIAUX=AQFMQERKASEFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107301 SCANS=4867 92.386574 3373.0 95.271988 3932.0 110.939201 3500.0 140.956345 3016.0 148.009018 3673.0 164.02507 3182.0 212.389282 3829.0 225.945724 4430.0 280.696686 3514.0 285.095215 3230.0 375.072876 20788.0 388.116486 6006.0 390.094513 9523397.0 392.090576 3776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107302 PEPMASS=366.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-furylcarbonylamino)phenyl 3,4-dimethoxybenzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1OC INCHI=InChI=1S/C20H17NO6/c1-24-16-9-8-13(11-18(16)25-2)20(23)27-15-6-3-5-14(12-15)21-19(22)17-7-4-10-26-17/h3-12H,1-2H3,(H,21,22) INCHIAUX=AQFMQERKASEFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107302 SCANS=4868 51.278179 2211.0 54.2285 2072.0 54.582241 2577.0 54.913559 2339.0 58.288071 2411.0 67.018547 73046.0 87.925232 4425.0 92.724327 2967.0 101.084793 2357.0 103.919937 9466.0 107.518013 2445.0 132.956573 2892.0 134.024734 43321.0 136.241302 2900.0 173.047455 4948.0 174.955826 8993.0 179.935867 5367.0 181.050171 4491.0 193.034775 2643.0 200.035034 3905.0 201.043488 29218.0 202.051117 3384.0 216.067657 5081.0 228.03064 9337.0 229.913834 5828.0 231.883469 2385.0 235.925278 3686.0 239.894226 3530.0 254.046677 3441.0 282.042114 3878.0 283.049255 4919.0 292.061646 5751.0 297.901093 27117.0 298.072479 19759.0 308.057495 9979.0 322.072052 12724.0 323.082794 3247.0 336.051849 25257.0 350.069702 21383.0 351.074707 17807.0 366.09845 922023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107303 PEPMASS=523.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(3 ,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C31H42N2O5/c1-6-32(7-2)24-14-12-23(13-15-24)29-25-10-8-9-17-31(25,35)18-19-33(29)28(34)16-11-22-20-26(36-3)30(38-5)27(21-22)37-4/h11-16,20-21,25,29,35H,6-10,17-19H2,1-5H3/b16-11+ INCHIAUX=UYBVBFZQKLNELJ-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107303 SCANS=4869 53.247509 3285.0 63.170361 3107.0 63.424351 2876.0 68.67942 3463.0 73.956108 4394.0 83.518669 2905.0 126.676376 2855.0 134.095718 5089.0 136.111832 12713.0 148.074905 3316.0 154.122345 48059.0 162.127869 31118.0 177.054535 4023.0 178.062531 4318.0 179.070007 67255.0 180.078278 3575.0 190.062119 52124.0 191.033554 6385.0 191.069931 70532.0 193.085861 49201.0 194.09346 65052.0 206.057419 17826.0 207.065109 16001.0 208.23703 3071.0 221.080505 1005237.0 222.088242 195188.0 222.113129 6035.0 249.11084 3427.0 255.184875 14835.0 256.203247 3590.0 260.198822 4321.0 268.204163 4146.0 271.179474 15819.0 272.187958 6402.0 273.19574 211982.0 274.214874 4535.0 285.231812 19228.0 286.214935 3300.0 295.627533 3099.0 298.141602 5099.0 301.226562 15231.0 311.185944 5751.0 313.163513 6713.0 342.203949 5304.0 356.18222 4545.0 369.180054 5401.0 374.196075 59418.0 381.181335 6131.0 395.194672 6936.0 473.695099 3123.0 477.27301 13328.0 505.304443 6997.0 523.315857 2695664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107304 PEPMASS=262.162 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(3 ,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C31H42N2O5/c1-6-32(7-2)24-14-12-23(13-15-24)29-25-10-8-9-17-31(25,35)18-19-33(29)28(34)16-11-22-20-26(36-3)30(38-5)27(21-22)37-4/h11-16,20-21,25,29,35H,6-10,17-19H2,1-5H3/b16-11+ INCHIAUX=UYBVBFZQKLNELJ-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107304 SCANS=4870 53.405048 2545.0 57.301701 2350.0 66.126488 2212.0 67.054558 2745.0 73.959297 3094.0 78.740318 2230.0 82.403214 2413.0 92.386597 3426.0 104.293922 3509.0 108.472801 2593.0 121.419121 2236.0 122.096336 14499.0 134.095993 5694.0 136.111908 12149.0 136.224182 3497.0 139.158722 2336.0 147.044312 5576.0 147.103867 2799.0 148.099121 4697.0 149.107315 5736.0 150.127411 9905.0 154.123398 2727.0 157.985153 3366.0 161.106995 65447.0 162.067078 16694.0 162.114243 2574.0 163.03833 4908.0 175.038666 4377.0 175.123383 2754.0 176.045349 4937.0 177.054001 4502.0 177.138443 12699.0 178.062271 19244.0 181.084763 20900.0 189.053589 10144.0 190.062042 102485.0 191.0336 24112.0 191.069229 12056.0 193.085648 68482.0 206.057022 39257.0 207.840881 12402.0 221.08049 1088468.0 222.083862 57869.0 227.153046 2752.0 227.167404 2432.0 231.308105 2672.0 255.184814 16077.0 256.190216 27779.0 257.199738 5536.0 262.150879 3257.0 283.215759 9226.0 285.231873 753407.0 286.234924 55201.0 301.225983 6115.0 304.245331 25800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107305 PEPMASS=355.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-octyltridecanedioic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KGDFFRUWAGMXRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107305 SCANS=4871 53.411091 27739.0 68.879288 31701.0 73.955353 33336.0 86.527657 47361.0 92.381203 32870.0 104.28756 51971.0 111.901367 28546.0 118.662956 33446.0 153.129013 35400.0 157.972214 37079.0 181.160172 127882.0 291.26532 50466.0 293.28537 8620259.0 309.279388 52773.0 311.295349 728824.0 337.275543 52743852.0 355.285889 156526544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107306 PEPMASS=357.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-octyltridecanedioic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KGDFFRUWAGMXRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107306 SCANS=4872 55.780659 2149.0 57.070271 11336.0 57.96529 2120.0 63.38549 2237.0 69.070137 4737.0 71.086014 5696.0 78.18364 2302.0 81.070137 2879.0 83.085793 8883.0 85.101151 5588.0 90.798599 2065.0 90.976639 3088.0 95.085342 3965.0 97.06443 2649.0 97.101028 2505.0 121.100754 2347.0 143.106628 3390.0 149.131805 2901.0 175.072571 2670.0 185.151184 2255.0 205.312317 2955.0 213.184616 3131.0 215.684921 2174.0 220.93251 2505.0 241.211731 2803.0 275.273468 9275.0 288.921478 3117.0 293.284119 21055.0 311.294373 28694.0 321.276672 14190.0 339.272156 2903.0 340.996796 2737.0 357.12558 46113.0 357.298553 8732.0 357.350464 3685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107307 PEPMASS=339.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-octyltridecanedioic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KGDFFRUWAGMXRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107307 SCANS=4873 52.951591 2112.0 55.05476 20214.0 57.070431 91164.0 59.525139 2462.0 64.190231 2187.0 67.054558 18355.0 69.070343 56080.0 71.049873 2831.0 71.085968 91716.0 73.948387 2506.0 74.083656 2676.0 79.054428 5896.0 81.070183 34536.0 83.049347 3008.0 83.085876 53161.0 85.064827 4124.0 85.101463 61519.0 92.370918 2751.0 93.069794 19565.0 95.085617 38118.0 96.818077 2588.0 97.064911 23707.0 97.101402 43199.0 99.08049 3774.0 99.116829 3358.0 101.059532 3586.0 107.085609 24748.0 109.101242 27634.0 111.08033 13684.0 111.109894 2242.0 111.116997 20358.0 113.132507 4976.0 113.899277 2263.0 115.075233 12294.0 115.674088 2137.0 119.013382 2304.0 121.101173 34517.0 123.116379 21150.0 125.096413 23254.0 125.132446 4916.0 129.090561 14906.0 135.116791 40360.0 137.132492 5219.0 139.112274 34197.0 143.106567 12398.0 149.13266 35458.0 151.148254 9716.0 153.127151 30321.0 157.122101 11137.0 163.147949 28536.0 167.143311 22499.0 171.137924 15473.0 177.163757 28369.0 181.159042 19863.0 185.153687 15230.0 191.178772 19142.0 193.194733 2556.0 195.174164 18875.0 199.169174 10986.0 205.194336 12165.0 209.189926 18174.0 210.086441 5144.0 213.184448 12125.0 219.210693 8867.0 223.205505 14241.0 227.201157 8580.0 232.567352 2228.0 233.22525 2954.0 237.220093 10475.0 241.21489 5942.0 275.273285 88734.0 282.237885 2495.0 293.283325 107773.0 311.295929 18106.0 321.277313 3282.0 339.170746 3815.0 339.272705 21439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107308 PEPMASS=711.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-octyltridecanedioic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KGDFFRUWAGMXRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107308 SCANS=4874 56.388241 3232.0 73.957626 3973.0 87.767311 2651.0 92.383011 5320.0 100.473663 3339.0 136.216034 3572.0 142.183609 2883.0 220.644302 3515.0 306.012146 2872.0 337.275269 61004.0 355.285828 326277.0 408.866455 3397.0 439.237488 6451.0 507.22525 5051.0 741.654907 3367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107309 PEPMASS=180.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=fusaric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(C(=O)O)nc1 INCHI=InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) INCHIAUX=DGMPVYSXXIOGJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107309 SCANS=4875 61.011139 95269.0 65.039093 63934.0 67.054771 25074.0 73.947403 21132.0 79.054337 158613.0 80.049637 65481.0 81.070061 30389.0 82.434143 16369.0 86.403313 17133.0 87.158348 14033.0 91.054443 71885.0 92.049492 770797.0 92.055946 29365.0 93.057442 17097.0 93.069847 106960.0 94.065193 20973.0 106.06485 118298.0 107.085358 122113.0 109.052658 104477.0 115.053963 99378.0 116.458801 16013.0 117.069817 284939.0 119.036827 16209.0 119.072731 137314.0 122.059196 17175.0 132.080566 125419.0 134.096252 624906.0 135.104614 30258.0 137.046646 16958.0 138.999725 22509.0 149.198654 15828.0 152.106873 45421380.0 153.112183 21912.0 154.111282 118072.0 156.973999 40404.0 157.010834 453215.0 157.954956 18047.0 162.091187 182524.0 171.818832 17343.0 174.984955 296020.0 175.122574 91831.0 179.466431 21843.0 179.481201 20813.0 180.101685 46838412.0 181.106827 22876.0 182.105316 81162.0 197.999496 17835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107310 PEPMASS=297.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cryptotanshinone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C INCHI=InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 INCHIAUX=GVKKJJOMQCNPGB-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107310 SCANS=4876 52.612709 2896.0 59.027779 2816.0 68.106873 2828.0 81.069962 4611.0 95.085289 4403.0 104.289146 4446.0 116.250267 2677.0 118.656914 3711.0 185.095627 3696.0 197.095535 13914.0 209.095825 25666.0 223.112228 3575.0 223.147446 12834.0 227.069351 18201.0 229.087234 4483.0 236.083954 3389.0 236.117767 5884.0 237.090637 49926.0 237.126083 16942.0 241.085327 11599.0 250.097229 14173.0 251.142517 378375.0 254.093338 238217.0 255.101135 35250.0 261.126678 15367.0 263.106171 3250.0 264.113831 29649.0 268.108582 118052.0 269.118744 4625.0 269.152771 17551.0 279.137329 401751.0 279.229889 24405.0 282.124023 154422.0 295.82962 4370.0 297.147919 6906541.0 298.47522 4711.0 329.962311 3013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107311 PEPMASS=319.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cryptotanshinone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C INCHI=InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 INCHIAUX=GVKKJJOMQCNPGB-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107311 SCANS=4877 55.732052 1859.0 58.242512 2400.0 73.994476 2371.0 82.946182 2188.0 252.212296 2766.0 319.129822 689275.0 319.222687 210613.0 360.157196 3172.0 364.688843 2178.0 400.365143 2469.0 642.010559 2497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107312 PEPMASS=265.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[1-benzylindol-2-yl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1cc2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C17H16N2O/c18-17(20)11-15-10-14-8-4-5-9-16(14)19(15)12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,18,20) INCHIAUX=JXWYZYYAIDZMBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107312 SCANS=4878 59.80632 3012.0 65.038887 22624.0 73.953453 3415.0 89.655746 2944.0 91.054298 3550485.0 130.065277 29793.0 132.080185 6254.0 142.065063 60106.0 157.052246 23085.0 159.091888 3657.0 170.059982 44489.0 173.071106 18069.0 174.078384 52392.0 178.078583 5565.0 179.085205 6777.0 187.086304 514679.0 193.100998 5257.0 203.084656 29816.0 204.080978 5314.0 205.088242 61064.0 206.096176 802196.0 218.095535 34887.0 220.11171 4635162.0 221.114944 18703.0 226.55484 3100.0 248.106461 450479.0 265.132965 3049553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107313 PEPMASS=287.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[1-benzylindol-2-yl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1cc2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C17H16N2O/c18-17(20)11-15-10-14-8-4-5-9-16(14)19(15)12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,18,20) INCHIAUX=JXWYZYYAIDZMBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107313 SCANS=4879 54.370739 2122.0 54.416939 2373.0 73.953583 2769.0 80.482567 2224.0 82.398727 2734.0 91.054131 3136.0 164.171814 2214.0 181.566315 2810.0 287.115112 1487117.0 305.123932 3184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107314 PEPMASS=263.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[1-benzylindol-2-yl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1cc2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C17H16N2O/c18-17(20)11-15-10-14-8-4-5-9-16(14)19(15)12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,18,20) INCHIAUX=JXWYZYYAIDZMBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107314 SCANS=4880 50.949821 1978.0 77.01812 2127.0 81.078506 2370.0 92.386223 2874.0 92.92878 3479.0 92.995728 4981.0 104.292412 2728.0 118.66613 2916.0 142.065338 3014.0 157.988861 2502.0 158.813019 2303.0 168.9897 18766.0 175.030182 2210.0 205.089798 2751.0 216.193619 2268.0 220.113373 164515.0 234.092697 3529.0 242.98642 77497.0 252.102737 48560.0 259.557678 2205.0 262.994354 27545.0 263.119049 255183.0 306.957367 2421.0 331.002228 2379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107315 PEPMASS=299.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[1-benzylindol-2-yl]acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1cc2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C17H16N2O/c18-17(20)11-15-10-14-8-4-5-9-16(14)19(15)12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,18,20) INCHIAUX=JXWYZYYAIDZMBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107315 SCANS=4881 51.291309 2026.0 52.347698 1941.0 58.818909 2404.0 72.481148 2134.0 75.286484 2465.0 82.405052 2607.0 87.093224 2130.0 89.891434 2388.0 94.924637 3317.0 230.968872 3084.0 232.984772 4694.0 254.986755 4204.0 263.119598 5034.0 278.985229 15944.0 298.980927 23268.0 299.186401 17732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107316 PEPMASS=315.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,5-dimethoxy-3-oxohydroisobenzofuranyl)pentane-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C(C(C)=O)C(C)=O INCHI=InChI=1S/C15H16O6/c1-7(16)11(8(2)17)13-9-5-6-10(19-3)14(20-4)12(9)15(18)21-13/h5-6,11,13H,1-4H3 INCHIAUX=QOWBQEQASKWPPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107316 SCANS=4882 73.956108 17063.0 83.464043 14034.0 92.382278 18120.0 98.871567 15536.0 104.291924 23140.0 125.740753 14182.0 163.038696 18563.0 191.070801 66123.0 193.049622 1778759.0 273.073425 269197.0 300.059509 61301.0 313.639221 30047.0 315.083679 53471764.0 316.539001 53184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107317 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,5-dimethoxy-3-oxohydroisobenzofuranyl)pentane-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C(C(C)=O)C(C)=O INCHI=InChI=1S/C15H16O6/c1-7(16)11(8(2)17)13-9-5-6-10(19-3)14(20-4)12(9)15(18)21-13/h5-6,11,13H,1-4H3 INCHIAUX=QOWBQEQASKWPPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107317 SCANS=4883 51.27977 2605.0 55.258209 4011.0 65.026672 2643.0 69.837753 2932.0 77.758667 2822.0 79.793228 2717.0 101.460083 2918.0 118.661797 2820.0 126.074348 3140.0 130.04158 7373.0 135.044067 6399.0 143.14563 2865.0 144.646255 3296.0 147.044144 6967.0 148.052032 6160.0 158.036102 5306.0 163.039093 31345.0 164.899933 3126.0 176.021439 3737.0 176.046906 206634.0 191.070328 6103167.0 193.049545 1285147.0 211.644775 3209.0 212.686981 3598.0 215.070511 37573.0 233.080795 717139.0 251.091614 99265.0 293.103607 4338.0 293.136017 14641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107318 PEPMASS=291.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4,5-dimethoxy-3-oxohydroisobenzofuranyl)pentane-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C(C(C)=O)C(C)=O INCHI=InChI=1S/C15H16O6/c1-7(16)11(8(2)17)13-9-5-6-10(19-3)14(20-4)12(9)15(18)21-13/h5-6,11,13H,1-4H3 INCHIAUX=QOWBQEQASKWPPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107318 SCANS=4884 57.034168 18102.0 71.935692 3067.0 114.293533 2668.0 117.070839 3025.0 118.993057 3336.0 123.008774 5234.0 130.992584 14594.0 131.050629 10699.0 145.066177 26467.0 147.081757 5836.0 148.213364 2773.0 148.231445 2487.0 158.034912 3550.0 174.0327 9939.0 175.040085 41002.0 180.989853 4845.0 189.055786 102200.0 190.063629 13917.0 191.925507 2873.0 202.027328 91303.0 204.043686 4060.0 204.079666 34252.0 205.087143 187894.0 207.029099 5216.0 217.050842 1222313.0 222.052322 3881.0 231.066513 22262.0 232.074341 1745983.0 246.982376 33047.0 247.097809 575929.0 270.980499 6129.0 290.979004 16778.0 291.013763 24776.0 291.086365 52434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107319 PEPMASS=375.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-naphthyloxy)-4-oxochromen-7-yl 2-methylpropanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 INCHI=InChI=1S/C23H18O5/c1-14(2)23(25)28-18-9-10-19-20(12-18)26-13-21(22(19)24)27-17-8-7-15-5-3-4-6-16(15)11-17/h3-14H,1-2H3 INCHIAUX=AUDVQGRPHFNHPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107319 SCANS=4885 73.948868 3696.0 90.977013 5281.0 92.098259 3385.0 103.054131 5018.0 115.054077 6037.0 116.136337 3292.0 121.028542 36623.0 127.055298 6552.0 128.061844 199049.0 137.023239 135302.0 141.069595 16385.0 143.048569 4336.0 144.057343 4234.0 149.023254 118632.0 155.048782 62958.0 167.033554 80082.0 167.049179 22319.0 169.065262 29794.0 179.086899 4209.0 195.043564 16244.0 208.782288 7061.0 231.079147 6828.0 249.090561 43501.0 259.075043 7804.0 276.077606 15813.0 277.084686 33765.0 287.069733 29572.0 304.072723 18665.0 305.0802 9777465.0 309.843475 3374.0 375.121918 2879046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107320 PEPMASS=397.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-naphthyloxy)-4-oxochromen-7-yl 2-methylpropanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 INCHI=InChI=1S/C23H18O5/c1-14(2)23(25)28-18-9-10-19-20(12-18)26-13-21(22(19)24)27-17-8-7-15-5-3-4-6-16(15)11-17/h3-14H,1-2H3 INCHIAUX=AUDVQGRPHFNHPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107320 SCANS=4886 57.452011 3211.0 66.73185 3046.0 69.671379 2944.0 89.562721 3207.0 93.97731 2984.0 99.041367 3927.0 119.085258 26110.0 127.733711 2540.0 130.037994 3224.0 135.080292 3527.0 207.040146 2995.0 326.056488 5896.0 327.062439 128632.0 380.307434 5227.0 397.104187 4812082.0 415.113464 27446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107321 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Methoxysalicylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)c(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) INCHIAUX=MRIXVKKOHPQOFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107321 SCANS=4887 55.3787 15243.0 55.56551 18117.0 61.81665 18542.0 80.026543 349388.0 81.034241 26034.0 107.943573 28220.0 108.021721 31883652.0 108.103348 23351.0 122.950783 25645.0 123.045197 32238036.0 138.929489 29335.0 152.011551 3013816.0 166.320862 18878.0 167.035019 36504312.0 185.423737 18806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107322 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Methoxysalicylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)c(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) INCHIAUX=MRIXVKKOHPQOFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107322 SCANS=4888 56.965271 3815.0 61.389992 2377.0 71.049294 3379.0 84.959923 4534.0 86.955887 38491.0 86.964203 22684.0 95.049217 17067.0 95.086037 4038.0 104.966087 5578.0 104.973709 2566.0 104.984108 2547.0 109.064758 4890.0 110.035622 3395.0 113.963608 10167.0 123.044296 2814.0 123.080872 3947.0 125.059799 25794.0 127.966728 5949.0 141.984116 2552.0 151.039047 4152029.0 157.378952 2712.0 169.049622 1314203.0 326.504608 2795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107323 PEPMASS=151.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Methoxysalicylic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)c(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) INCHIAUX=MRIXVKKOHPQOFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107323 SCANS=4889 61.300289 2047.0 65.038834 3190.0 66.038757 1895.0 67.054337 3801.0 68.952492 12840.0 68.982536 10199.0 69.173218 2011.0 82.01413 14759.0 86.992844 9788.0 89.465469 9899.0 95.049294 121153.0 98.470871 17654.0 100.024406 40762.0 105.003403 13147.0 107.475906 38303.0 108.020683 10377.0 110.008553 22789.0 110.036827 2773.0 113.702332 2337.0 116.068802 2791.0 116.481209 21291.0 118.034866 10412.0 118.625893 3199.0 118.984154 3416.0 123.013474 2442.0 123.044434 26522.0 123.081253 2421.0 125.486328 2505.0 128.019272 128152.0 146.029831 20289.0 151.039078 2125785.0 154.9077 9498.0 157.938553 2837.0 162.959351 2756.0 175.478165 2812.0 185.351944 2969.0 255.075516 2442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107324 PEPMASS=331.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-3-1-2-9(6-10)15-12-5-4-11(23)7-14(12)24-16(22)13(15)8-21/h1-7,15,23H,22H2 INCHIAUX=GPSVOIMROLVWKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107324 SCANS=4890 52.416012 2543.0 55.159569 2167.0 77.556038 2159.0 85.140266 2324.0 91.604813 2260.0 92.383347 2790.0 114.63501 2202.0 118.661102 2589.0 119.395737 2220.0 136.212112 2518.0 180.989456 16398.0 194.924423 4770.0 252.814316 2351.0 277.04892 2529.0 290.04248 29691.0 290.988922 3209.0 291.051147 82412.0 304.05899 53349.0 310.978516 10501.0 314.043915 5222.0 315.051605 18038.0 330.841431 3002.0 330.980103 141695.0 331.070038 537108.0 332.593048 2648.0 353.926178 2498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107325 PEPMASS=333.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-3-1-2-9(6-10)15-12-5-4-11(23)7-14(12)24-16(22)13(15)8-21/h1-7,15,23H,22H2 INCHIAUX=GPSVOIMROLVWKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107325 SCANS=4891 67.02932 3030.0 91.054237 7084.0 92.368042 3832.0 104.006943 3187.0 111.04393 167855.0 116.737793 2654.0 118.640251 4486.0 127.035263 186212.0 129.314072 2669.0 130.5159 2681.0 136.039047 4399.0 157.950668 2989.0 187.049896 658966.0 188.05278 22877.0 194.072433 14804.0 203.041214 11542.0 223.046005 3493.0 235.072983 13123.0 243.061371 3830.0 247.056229 108021.0 247.08165 3914.0 248.070251 117400.0 263.0672 42618.0 266.06134 10703.0 267.062225 444641.0 270.071716 10635.0 273.064819 101095.0 291.075836 154120.0 291.111938 6484.0 292.115326 14494.0 293.071381 59300.0 296.051666 4653.0 305.131104 4153.0 306.072937 4652.0 309.086212 914195.0 311.08194 220462.0 313.077484 114480.0 316.057678 13590.0 327.096588 15508.0 331.088623 19561.0 333.083771 2960752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107326 PEPMASS=663.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-3-1-2-9(6-10)15-12-5-4-11(23)7-14(12)24-16(22)13(15)8-21/h1-7,15,23H,22H2 INCHIAUX=GPSVOIMROLVWKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107326 SCANS=4892 50.984299 4056.0 55.45121 4271.0 65.014076 97622.0 82.403427 3981.0 92.382156 5775.0 114.034737 4762.0 141.045639 24015.0 145.026917 20626.0 157.913773 3775.0 158.024612 75272.0 159.997391 4050.0 160.040665 48340.0 185.035645 328688.0 229.026138 6638.0 237.055359 5472.0 248.047745 4061.0 261.020599 4474.0 261.026428 3967.0 261.052856 170349.0 265.048157 1009990.0 268.057709 9004.0 277.048706 6654.0 286.049255 24507.0 287.055511 26404.0 288.064362 64053.0 291.049133 7581.0 304.059692 24137.0 313.05954 14990.0 331.070129 6836562.0 332.659302 5128.0 533.713501 4074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107327 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107327 SCANS=4893 53.179581 2796.0 60.351841 3241.0 67.374252 3539.0 70.010551 2861.0 79.231583 3320.0 91.018837 12324.0 92.372963 4234.0 102.274757 3243.0 116.928459 5174.0 118.113663 3277.0 126.327606 3427.0 132.022507 6234.0 133.029495 23258.0 135.009262 33788.0 136.199234 4053.0 169.065308 7134.0 180.056335 4180.0 181.065308 6363.0 195.045319 7236.0 196.052643 15525.0 197.061615 34647.0 208.053024 22996.0 209.060928 90138.0 211.039444 7162.0 216.923203 5430.0 223.039536 16601.0 224.04718 78756.0 225.055557 66234.0 234.932526 5229.0 251.997726 24127.0 252.043335 38066.0 253.050827 17075264.0 254.109512 24451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107328 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107328 SCANS=4894 61.0508 3651.0 73.961197 3513.0 82.407043 3525.0 91.018784 6853.0 93.800056 3115.0 104.295837 4817.0 133.029633 19635.0 135.009048 38302.0 140.664597 3634.0 153.018692 5188.0 169.065201 5786.0 180.058182 7917.0 181.065796 6341.0 196.052658 17445.0 197.061508 31967.0 208.053284 25925.0 209.061218 87032.0 211.038834 4274.0 223.039658 6716.0 224.047501 76720.0 225.055756 62920.0 252.000259 7649.0 252.043839 27170.0 253.050659 17734994.0 254.107025 7601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107329 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107329 SCANS=4895 51.902771 3025.0 55.01804 4248.0 57.078739 3843.0 68.390228 3142.0 68.997589 3713.0 90.783768 3736.0 91.054367 15734.0 97.31498 3532.0 106.609306 4034.0 119.048897 19821.0 121.028481 7485.0 129.069427 13667.0 133.02832 31170.0 137.023224 300499.0 143.085587 5642.0 145.028168 57522.0 149.023117 22907.0 153.069321 21072.0 157.064163 36932.0 165.069061 7652.0 171.079132 26999.0 181.064514 40045.0 185.059601 17740.0 199.075241 580221.0 209.058746 16186.0 211.075455 16359.0 213.922455 14329.0 227.069824 282149.0 231.933533 6697.0 237.054352 99744.0 238.062286 7427.0 253.049637 4881.0 254.016602 26480.0 254.055923 8917.0 255.064789 18513788.0 256.119812 27266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107330 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107330 SCANS=4896 52.519459 4231.0 53.767349 3670.0 54.82251 3299.0 60.535271 4139.0 68.997452 4354.0 72.240189 3841.0 82.399063 3844.0 91.054466 19893.0 92.37394 3746.0 93.708817 3541.0 98.984154 4116.0 118.654984 5592.0 119.049347 30296.0 121.028214 15243.0 126.995743 4494.0 129.069595 15654.0 133.018433 4257.0 133.028366 38105.0 137.02327 385712.0 141.070511 5087.0 143.085403 4262.0 145.028107 80626.0 149.022812 20553.0 153.07016 26907.0 155.08551 6732.0 157.06427 55112.0 165.069916 15652.0 171.079193 36417.0 181.064728 49531.0 184.050369 6697.0 185.059402 24513.0 199.075287 722119.0 209.05957 21225.0 211.074875 20427.0 213.052887 5808.0 213.921127 6392.0 227.069916 373899.0 237.054443 115439.0 238.061813 7545.0 254.015091 37492.0 254.054901 8788.0 255.06485 24599190.0 256.121399 36325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107331 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107331 SCANS=4897 59.195911 2268.0 61.2873 2356.0 101.56765 2455.0 127.362213 2381.0 129.842682 2292.0 136.204605 2824.0 207.985016 2392.0 277.046875 2158491.0 294.920807 2471.0 295.058716 16604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107332 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107332 SCANS=4898 67.707359 2057.0 70.794594 2322.0 72.022881 2258.0 73.303833 2344.0 84.960167 2220.0 136.175934 2690.0 197.890488 2741.0 198.595642 2438.0 230.956238 3288.0 232.880783 3115.0 253.877945 3487.0 277.046936 1037935.0 277.140747 54406.0 295.058502 4703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107333 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107333 SCANS=4899 54.82803 2246.0 60.534168 2892.0 69.800438 2912.0 95.903717 2812.0 104.278313 2747.0 117.230522 2405.0 139.745865 2894.0 208.777802 10629.0 213.132629 2669.0 253.050735 325074.0 291.639374 3029.0 421.805908 4101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107334 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107334 SCANS=4900 51.146809 2139.0 52.591801 2291.0 54.412941 2455.0 61.690552 2206.0 63.49329 2495.0 65.32563 2303.0 65.563927 2229.0 68.419594 2324.0 73.954849 2930.0 89.489227 2356.0 117.182938 2751.0 127.606262 2265.0 130.45755 2770.0 253.050583 153929.0 264.404694 2700.0 333.873657 2595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107335 PEPMASS=262.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(trichloromethyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(Cl)(Cl)Cl)oc2ccccc12 INCHI=InChI=1S/C10H5Cl3O2/c11-10(12,13)9-5-7(14)6-3-1-2-4-8(6)15-9/h1-5H INCHIAUX=AMUJHRXELMDDIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107335 SCANS=4901 55.77253 3235.0 68.857399 2625.0 71.802834 2820.0 73.023468 3422.0 80.970901 2823.0 116.905891 7032.0 121.02932 17674.0 165.010406 3964.0 181.005768 3893.0 198.97113 323041.0 206.953293 18414.0 209.000397 3681.0 210.998535 3774.0 226.96637 27799.0 227.973877 3564064.0 228.868271 4337.0 234.948029 57968.0 239.93129 3533.0 261.842316 5186.0 262.942657 7490600.0 264.050659 6298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107336 PEPMASS=285.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2Cl)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-11-7-6-10(18)8-14(11)20-16(19)15(9)12-4-2-3-5-13(12)17/h2-8,18H,1H3 INCHIAUX=XEOWIRGIROIBPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107336 SCANS=4902 57.97522 3912.0 73.958847 3295.0 94.35453 3020.0 107.941963 3230.0 118.515007 2940.0 148.956482 6302.0 165.981293 2968.0 171.030563 3798.0 184.031387 4084.0 185.033203 5630.0 221.060394 79557.0 241.040527 3507.0 243.021072 5032.0 244.983765 3616.0 248.047806 24129.0 249.055573 372501.0 264.989441 11845.0 285.032379 7448895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107337 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2Cl)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-11-7-6-10(18)8-14(11)20-16(19)15(9)12-4-2-3-5-13(12)17/h2-8,18H,1H3 INCHIAUX=XEOWIRGIROIBPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107337 SCANS=4903 68.997559 14117.0 72.099136 3141.0 77.938744 3799.0 91.054153 17429.0 92.367752 6001.0 94.04126 17040.0 103.718262 3093.0 107.048866 7085.0 119.049019 75792.0 123.043762 5872.0 125.014893 17119.0 129.994232 3507.0 131.049057 21824.0 137.014709 67508.0 138.244583 3266.0 138.99437 5289.0 142.600204 3504.0 147.044067 45391.0 149.015137 75047.0 157.581924 3762.0 165.010452 17710.0 165.070557 5925.0 167.085342 41148.0 178.078094 6134.0 179.084473 11630.0 180.09346 13072.0 181.064606 17616.0 189.046539 5775.0 191.061172 4165.0 195.080536 88165.0 196.087997 87671.0 205.063614 3550.0 207.080917 25768.0 208.087814 139363.0 213.045731 7875.0 223.07486 176520.0 224.082733 635204.0 225.046249 3392.0 228.032211 23630.0 231.056656 536927.0 241.039215 5692.0 244.027405 52626.0 251.069412 98831.0 252.076202 7388.0 259.051239 137165.0 285.788544 12602.0 286.033691 12318.0 287.046326 11099148.0 288.311859 12236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107338 PEPMASS=345.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2Cl)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-11-7-6-10(18)8-14(11)20-16(19)15(9)12-4-2-3-5-13(12)17/h2-8,18H,1H3 INCHIAUX=XEOWIRGIROIBPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107338 SCANS=4904 50.735779 3121.0 61.050659 2927.0 74.246567 3566.0 80.453613 3226.0 82.969528 3243.0 104.294113 4153.0 111.548599 4017.0 272.022186 3287.0 280.983093 60962.0 287.011414 161093.0 287.047455 6309.0 299.982178 11627.0 300.01944 31288.0 301.027283 415764.0 302.0354 3718.0 304.981812 35240.0 313.027283 31184.0 315.006683 1887157.0 317.094452 4864.0 324.989685 24707.0 329.022156 926345.0 330.029999 1097896.0 345.053101 7193613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107339 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2Cl)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-11-7-6-10(18)8-14(11)20-16(19)15(9)12-4-2-3-5-13(12)17/h2-8,18H,1H3 INCHIAUX=XEOWIRGIROIBPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107339 SCANS=4905 60.122898 2119.0 63.717281 2121.0 85.067848 2321.0 92.369057 2484.0 107.562866 3267.0 203.66449 2294.0 234.969238 2535.0 252.357742 2756.0 288.443298 2464.0 309.028046 2003666.0 309.201843 17574.0 327.039185 24018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107340 PEPMASS=304.144 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CEPHARANTHINE CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C INCHI=InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 INCHIAUX=YVPXVXANRNDGTA-WDYNHAJCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107340 SCANS=4906 58.065498 16059.0 65.038834 5524.0 72.841293 3898.0 74.096527 7135.0 76.095711 4857.0 76.100258 5327.0 78.046257 7224.0 79.054382 10826.0 81.070107 46723.0 91.054207 51877.0 92.062134 7694.0 93.069679 4910.0 94.041344 8445.0 95.048927 21203.0 102.259148 4308.0 105.069733 22782.0 107.048927 147769.0 108.056908 192327.0 109.064796 168595.0 115.053841 6879.0 117.069168 5651.0 119.048698 6516.0 119.085083 18434.0 121.064659 132619.0 122.072533 506488.0 123.043678 25955.0 123.075607 19149.0 128.061295 4779.0 131.049149 9501.0 133.064362 20350.0 134.072357 11175.0 135.044205 7150.0 135.080017 41669.0 137.059616 117504.0 144.057144 6931.0 145.064316 29106.0 145.087677 4321.0 146.07309 36453.0 146.096512 8288.0 147.042801 7871.0 147.079712 19548.0 148.074936 23983.0 149.059341 20916.0 149.082855 8692.0 149.094833 5540.0 151.037842 36220.0 151.058929 4963.0 151.075577 8357.0 152.570297 43625.0 157.064423 10602.0 158.072586 108892.0 159.07991 44863.0 160.075043 17719.0 161.059631 37171.0 161.082428 9141.0 162.091064 34370.0 162.565216 21161.0 165.054062 10484.0 166.567245 98367.0 167.06813 5147.0 171.079208 10170.0 172.052032 76447.0 172.087875 20046.0 173.058456 20254.0 174.0905 78162.0 174.563126 14579.0 175.039261 8482.0 175.079132 5494.0 175.098419 19252.0 176.070099 21469.0 176.107468 44530.0 177.055969 5246.0 177.077911 21427.0 181.067398 5250.0 181.573029 86202.0 182.073181 27417.0 183.07933 23284.0 183.580612 7747.0 184.086304 26134.0 188.071472 7230.0 188.106262 17164.0 189.077911 83037.0 189.114731 18295.0 190.0858 636941.0 190.588257 77049.0 191.093399 92421.0 192.067688 9702.0 192.101929 67139.0 195.079498 19341.0 197.094086 55981.0 197.594864 7627.0 199.072525 9163.0 199.109344 6512.0 203.090607 5516.0 204.065033 9528.0 204.100357 6096.0 206.080322 68138.0 207.077896 6146.0 208.881302 7719.0 209.095657 25141.0 211.074997 57110.0 212.081161 10986.0 213.090851 170564.0 213.587997 6456.0 214.096054 27700.0 215.584991 6257.0 219.080948 17553.0 219.587936 20129.0 220.091827 75630.0 220.594452 10393.0 221.098083 7965.0 221.583832 9291.0 222.06575 8112.0 222.592789 19184.0 223.075104 17941.0 224.084396 14938.0 225.090256 30790.0 226.098267 22201.0 226.892624 10343.0 227.106323 216102.0 227.584198 34334.0 228.085953 6803.0 228.109222 17945.0 233.094559 9752.0 234.067001 4878.0 234.102859 5416.0 235.074036 18497.0 236.08252 38237.0 237.089478 39831.0 238.097626 9807.0 239.069077 23641.0 239.10701 44756.0 240.113739 6934.0 241.091446 8385.0 241.122192 139236.0 242.125839 8168.0 243.100922 45950.0 247.074875 5509.0 248.081833 40818.0 249.089035 43647.0 250.097229 22919.0 251.070724 19553.0 251.106216 44453.0 252.079071 39233.0 252.113632 23615.0 253.084976 40357.0 253.121002 24041.0 254.091507 7252.0 254.127975 20388.0 255.124634 7452.0 257.089172 15043.0 257.115723 14446.0 262.097839 6545.0 263.072784 9504.0 263.106567 25895.0 264.077087 51116.0 264.112854 55906.0 265.084625 54411.0 265.120544 19676.0 265.58963 6429.0 266.092377 17802.0 266.128052 20882.0 267.063782 47226.0 267.099182 24816.0 268.109436 10453.0 269.080261 23341.0 269.115051 7470.0 272.60788 6239.0 273.10199 71055.0 273.614502 21757.0 274.11203 8898.0 275.107819 10641.0 277.084656 6257.0 279.099579 11009.0 279.135864 6417.0 280.104645 9065.0 280.868195 32984.0 281.078827 9931.0 281.112 59870.0 282.619568 38069.0 283.09433 7129.0 283.126343 7384.0 288.125702 21079.0 288.62204 833436.0 289.08725 9153.0 289.123322 187604.0 289.628784 121050.0 290.131104 20388.0 293.079803 6213.0 295.094299 7864.0 296.128662 22923.0 296.631042 50980.0 297.134094 19094.0 302.779846 36301.0 303.13562 16648.0 303.638367 27046.0 304.143127 23789832.0 304.644562 5470489.0 305.516113 39801.0 306.022369 8361.0 306.111908 20110.0 307.096069 36961.0 308.127502 6873.0 309.108307 5986.0 317.11731 7849.0 318.115814 10908.0 319.096954 30849.0 322.104462 18668.0 324.122772 10922.0 324.656036 10761.0 325.12561 5827.0 332.127258 21301.0 333.112457 9322.0 336.122864 28817.0 337.128937 20608.0 338.133179 18683.0 339.098145 7011.0 343.13092 6276.0 349.157349 67341.0 350.137299 172520.0 351.141235 22095.0 352.150055 17804.0 362.138672 68850.0 363.135925 8445.0 364.151001 5528.0 365.154022 8153.0 366.12207 6931.0 367.165283 220557.0 368.169708 19429.0 369.149139 10295.0 371.16449 19136.0 373.142578 8531.0 376.130554 7323.0 380.172729 9360.0 382.14798 5282.0 385.148895 6752.0 386.149933 6175.0 387.119629 7527.0 388.130188 7092.0 395.127167 7635.0 400.19162 7017.0 401.134796 8899.0 408.159149 6350.0 410.150238 6075.0 415.154083 7442.0 425.146057 8338.0 426.165955 30296.0 427.169037 10114.0 439.153168 17749.0 440.184845 207705.0 441.186707 34327.0 442.162537 118587.0 443.169281 26821.0 454.15921 43802.0 455.167023 19487.0 456.179108 29224.0 463.1875 7101.0 473.175568 5772.0 475.189514 18992.0 485.20752 84513.0 486.208496 9579.0 491.183716 6896.0 501.169434 28850.0 502.181091 6656.0 503.183014 31173.0 505.199554 7611.0 506.173096 6279.0 518.175171 21456.0 520.211548 8496.0 521.193665 75522.0 522.199524 10763.0 532.203979 17607.0 533.194763 282953.0 534.198364 57276.0 535.209351 8069.0 548.205505 28174.0 549.208801 17084.0 564.236755 1669045.0 565.240295 361647.0 607.284241 8466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107341 PEPMASS=607.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CEPHARANTHINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C INCHI=InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 INCHIAUX=YVPXVXANRNDGTA-WDYNHAJCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107341 SCANS=4907 56.9212 3568.0 58.06562 90106.0 68.769089 3763.0 91.054192 8452.0 95.39489 4373.0 105.069733 19747.0 107.049019 8555.0 118.65976 4330.0 119.049553 4021.0 119.085312 5525.0 121.06498 39541.0 123.04348 6817.0 125.675407 3375.0 133.065201 7177.0 135.069443 5834.0 135.079483 28661.0 136.217407 5182.0 137.059738 17736.0 143.048752 5376.0 144.080063 13563.0 145.064682 15361.0 146.096359 24445.0 147.079742 7624.0 148.075897 19170.0 149.095871 6457.0 151.039169 7767.0 151.075821 5718.0 159.044403 4926.0 159.079758 27592.0 160.075363 20613.0 161.059555 8827.0 161.096436 4856.0 162.091461 28534.0 171.080261 8812.0 173.058975 4617.0 174.091064 170164.0 174.107422 8401.0 175.076141 6657.0 175.099548 23096.0 176.070282 17198.0 176.106567 58803.0 177.054306 5047.0 177.078888 7497.0 188.070206 30653.0 188.106735 24997.0 189.054459 5178.0 189.078415 23231.0 189.11467 20836.0 190.085785 41117.0 191.093994 24415.0 192.066574 4652.0 192.101608 128073.0 195.080139 5916.0 202.085495 7477.0 203.093781 35826.0 204.06514 32711.0 205.073349 5977.0 206.081085 34205.0 207.081375 5164.0 209.096283 16688.0 211.074631 9614.0 213.090851 87244.0 218.079788 16129.0 220.089783 4533.0 224.082596 4562.0 225.091599 9992.0 226.099045 4955.0 227.106522 107824.0 233.094452 6972.0 235.076447 15898.0 235.111191 4798.0 236.083618 15813.0 237.09079 16412.0 238.097198 7614.0 239.072464 5677.0 239.106415 41281.0 241.121765 53201.0 248.082489 23523.0 249.090515 18607.0 250.097946 8426.0 251.070786 17345.0 251.106476 19252.0 252.080688 10747.0 252.113495 8993.0 253.085663 9683.0 253.121964 27096.0 262.096985 5376.0 263.070435 9437.0 264.077942 50207.0 264.113678 31498.0 265.085846 37719.0 265.120239 15571.0 266.126617 6775.0 267.064423 8986.0 267.098297 8384.0 268.107239 5337.0 268.137512 5226.0 269.080139 4369.0 277.12088 6368.0 278.118713 4751.0 279.065186 14385.0 279.095886 4886.0 280.108307 15168.0 281.082062 16370.0 304.096069 5827.0 306.11142 19607.0 307.095642 7261.0 308.128815 9539.0 308.233246 5033.0 318.112518 8618.0 319.119629 9869.0 320.127594 5333.0 322.104828 9802.0 324.123627 16232.0 333.123138 7743.0 334.108337 18014.0 336.122528 17464.0 338.138153 26475.0 347.138123 8589.0 348.14856 9136.0 349.158173 31301.0 350.137909 19288.0 355.13382 6335.0 357.152954 5229.0 359.166321 7989.0 365.148926 472052.0 367.164734 16678.0 369.147369 17352.0 371.163879 16205.0 372.137512 19877.0 379.165344 20096.0 383.126709 6433.0 384.159515 19088.0 385.174927 5737.0 387.122864 5221.0 400.190887 39996.0 402.207123 9312.0 412.133392 5478.0 440.18045 4674.0 469.215912 7142.0 470.198883 6425.0 473.175171 5287.0 503.185303 6741.0 518.185364 7743.0 521.19873 19232.0 530.18927 9845.0 532.208923 22898.0 533.195435 77300.0 534.231079 5769.0 535.205505 5970.0 544.209412 21437.0 545.196411 27487.0 546.218811 20037.0 548.207764 20345.0 549.217224 5495.0 550.226074 6669.0 560.200867 18863.0 561.226135 7634.0 562.221069 6325.0 564.237549 250521.0 575.249329 31118.0 576.237183 175180.0 577.265564 29298.0 578.261047 30804.0 591.244202 31703.0 592.257446 6048.0 603.420105 16687.0 607.279541 9561803.0 611.176392 18577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107342 PEPMASS=347.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,6-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=MGEKSZJPCUJZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107342 SCANS=4908 52.01181 3468.0 72.317581 3957.0 73.954262 3806.0 92.37709 5057.0 104.285156 4479.0 115.054764 4908.0 117.057129 6171.0 117.069923 25525.0 130.065323 39172.0 131.085312 19178.0 132.080368 18850.0 141.069153 7984.0 143.072952 280252.0 156.081177 91124.0 157.088928 25573.0 157.583374 7468.0 158.096481 19735144.0 172.09935 24044.0 172.955414 339851.0 174.952652 278654.0 189.982254 43245.0 209.199783 6479.0 215.997864 243823.0 312.033508 14437.0 330.044403 41028.0 347.07132 3240193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107343 PEPMASS=369.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,6-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=MGEKSZJPCUJZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107343 SCANS=4909 57.588829 3683.0 64.231728 4329.0 130.065109 4729.0 141.866165 4138.0 153.13208 4404.0 157.088318 21006.0 157.812607 4816.0 158.095169 48629.0 159.099945 18447.0 162.089737 5695.0 163.094666 15840.0 164.033981 54085.0 165.03772 34928.0 173.083298 116278.0 174.087204 149935.0 175.094284 7061.0 176.070618 6580.0 187.099274 19208.0 188.10701 5569050.0 189.11026 7658019.0 207.076447 144117.0 208.079727 142997.0 295.032745 5517.0 310.123535 5327.0 320.124878 4965.0 334.12677 69800.0 352.137207 306411.0 368.542969 21961.0 369.053131 12741878.0 369.162872 6528798.0 410.078064 6323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107344 PEPMASS=345.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,6-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=MGEKSZJPCUJZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107344 SCANS=4910 50.98307 2380.0 61.183281 2153.0 73.814056 2437.0 82.399963 2609.0 92.374924 2632.0 103.439583 2531.0 115.513451 2484.0 118.992378 10977.0 130.992554 27555.0 144.961517 121416.0 144.974289 4113.0 164.11203 2633.0 164.458298 2428.0 168.988998 3800.0 187.966949 5170.0 199.087448 82376.0 280.982819 820195.0 290.960052 3005.0 300.989624 24894.0 304.982483 60888.0 324.989075 40179.0 344.980133 166768.0 345.056183 224512.0 385.944031 2927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107345 PEPMASS=391.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,6-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=MGEKSZJPCUJZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107345 SCANS=4911 51.736591 2210.0 61.98793 3537.0 66.744949 2517.0 71.802338 2318.0 77.651413 2048.0 136.216492 2528.0 174.95639 5325.0 230.984863 3021.0 241.389481 2572.0 254.984879 2905.0 266.985931 26229.0 280.982758 17849.0 286.992249 18011.0 295.438721 2458.0 304.983643 19306.0 306.996887 11652.0 330.980682 8361.0 344.980164 16777.0 345.056213 25404.0 346.878815 2413.0 370.973785 16939.0 379.125397 2560.0 390.97821 41940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107346 PEPMASS=444.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-1,3-dimethyl-8-benzyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine- 2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C26H29N5O2/c1-28-22-21(23(32)29(2)25(28)33)31-15-20(26-11-17-8-18(12-26)10-19(9-17)13-26)30(24(31)27-22)14-16-6-4-3-5-7-16/h3-7,15,17-19H,8-14H2,1-2H3 INCHIAUX=SBHHPPCAAYCRQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107346 SCANS=4912 50.467991 4370.0 52.367691 3027.0 57.259789 3107.0 65.03878 13903.0 67.054337 25608.0 69.070152 4021.0 79.054367 88671.0 81.07016 19330.0 91.054268 858273.0 93.069946 133432.0 102.074127 3130.0 104.286163 3720.0 107.08532 148579.0 113.819267 3451.0 117.489471 3514.0 119.475616 3535.0 133.101105 3873.0 135.116592 1792432.0 139.853836 3936.0 157.833572 3235.0 157.976822 3064.0 212.300629 5100.0 232.082199 30435.0 251.698563 4532.0 260.114014 6186.0 295.155823 8266.0 296.1138 32799.0 308.112671 24712.0 310.129211 15199.0 352.175781 279115.0 353.183716 57924.0 387.216461 29520.0 429.216034 6017.0 444.238312 7704580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107347 PEPMASS=887.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-1,3-dimethyl-8-benzyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine- 2,4-dione CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C26H29N5O2/c1-28-22-21(23(32)29(2)25(28)33)31-15-20(26-11-17-8-18(12-26)10-19(9-17)13-26)30(24(31)27-22)14-16-6-4-3-5-7-16/h3-7,15,17-19H,8-14H2,1-2H3 INCHIAUX=SBHHPPCAAYCRQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107347 SCANS=4913 62.300701 4531.0 78.186829 4054.0 79.054398 4185.0 81.611557 5626.0 87.699547 4108.0 91.054314 100358.0 92.3713 4265.0 93.069946 19949.0 107.085243 8003.0 118.647041 3856.0 135.116562 338284.0 209.841446 9461.0 352.176208 43991.0 444.238342 2449902.0 447.035797 5634.0 624.485046 4629.0 642.913757 3893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107348 PEPMASS=470.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-{[4-(tert-butyl)phenyl]carbonylamino}-3-(2-furyl)-N-[2-(2-methylindol-3 -yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccco1)NC(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C29H31N3O3/c1-19-23(24-9-5-6-10-25(24)31-19)15-16-30-28(34)26(18-22-8-7-17-35-22)32-27(33)20-11-13-21(14-12-20)29(2,3)4/h5-14,17-18,31H,15-16H2,1-4H3,(H,30,34)(H,32,33)/b26-18- INCHIAUX=VIFLWMXTJSJZPC-ITYLOYPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107348 SCANS=4914 57.06731 6359.0 57.070339 139871.0 66.747391 4303.0 91.054047 4327.0 106.028236 4941.0 106.843788 3773.0 134.556961 3496.0 142.262146 3518.0 143.061844 3939.0 143.073227 24772.0 146.072647 17086.0 157.088318 27006.0 158.09639 5143335.0 161.095963 2060103.0 162.018875 14783.0 169.064789 4066.0 174.092133 8435.0 175.122894 3109666.0 184.074951 7432.0 194.059875 5129.0 210.647507 6450.0 212.070206 86080.0 240.065201 190103.0 252.137802 15881.0 267.124359 9068.0 268.133026 142167.0 296.127716 5259339.0 297.13028 5299.0 452.237671 5501.0 470.243469 627709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107349 PEPMASS=468.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-{[4-(tert-butyl)phenyl]carbonylamino}-3-(2-furyl)-N-[2-(2-methylindol-3 -yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccco1)NC(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C29H31N3O3/c1-19-23(24-9-5-6-10-25(24)31-19)15-16-30-28(34)26(18-22-8-7-17-35-22)32-27(33)20-11-13-21(14-12-20)29(2,3)4/h5-14,17-18,31H,15-16H2,1-4H3,(H,30,34)(H,32,33)/b26-18- INCHIAUX=VIFLWMXTJSJZPC-ITYLOYPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107349 SCANS=4915 66.757843 3807.0 73.970612 3344.0 88.559334 3360.0 91.35939 3275.0 93.034286 4562.0 106.029831 21290.0 107.03759 70468.0 130.065781 3825.0 130.1922 4300.0 134.02478 42276.0 136.040695 5530.0 156.081787 65653.0 157.113754 3352.0 159.286865 3306.0 159.676025 3257.0 173.10817 328189.0 176.107742 96082.0 177.030441 22365.0 177.091904 7910.0 185.44043 4338.0 187.09996 22611.0 197.134918 4339.0 199.087555 98964.0 200.107132 5983.0 211.377228 4658.0 212.120605 5813.0 213.128326 62817.0 216.103943 3528.0 224.145355 7802.0 225.129044 17931.0 229.512253 3618.0 240.111206 5718.0 240.139145 240042.0 241.123199 655009.0 250.123947 7779.0 250.681641 3547.0 267.115509 7832.0 267.149506 13548.0 268.134216 404708.0 283.145203 180926.0 291.114044 22844.0 293.129517 369672.0 295.145782 8181.0 306.137665 61254.0 307.144196 17180.0 311.140137 490736.0 333.196228 56445.0 334.119324 4706.0 335.12738 4954.0 425.221893 14722.0 440.234711 20172.0 450.219696 58129.0 468.229523 7434902.0 468.975067 8160.0 530.115662 4500.0 765.068848 3836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107350 PEPMASS=492.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-{[4-(tert-butyl)phenyl]carbonylamino}-3-(2-furyl)-N-[2-(2-methylindol-3 -yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccco1)NC(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C29H31N3O3/c1-19-23(24-9-5-6-10-25(24)31-19)15-16-30-28(34)26(18-22-8-7-17-35-22)32-27(33)20-11-13-21(14-12-20)29(2,3)4/h5-14,17-18,31H,15-16H2,1-4H3,(H,30,34)(H,32,33)/b26-18- INCHIAUX=VIFLWMXTJSJZPC-ITYLOYPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107350 SCANS=4916 92.382393 10500.0 104.289574 7685.0 118.659409 8053.0 136.214584 8869.0 142.74826 7810.0 158.096527 152264.0 161.09639 11632.0 162.100174 10235.0 187.046814 8605.0 192.057205 36649.0 194.054016 61794.0 197.104553 214606.0 263.604706 14613.0 264.103455 8641.0 272.154694 10043.0 277.140686 8765.0 318.11087 32679.0 327.112885 9420.0 335.136169 34997.0 474.210236 99780.0 475.218536 12263.0 477.198364 92707.0 489.416473 40858.0 491.213562 17944.0 491.709656 185526.0 492.225098 41191484.0 495.058289 43799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107351 PEPMASS=514.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-{[4-(tert-butyl)phenyl]carbonylamino}-3-(2-furyl)-N-[2-(2-methylindol-3 -yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccco1)NC(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C29H31N3O3/c1-19-23(24-9-5-6-10-25(24)31-19)15-16-30-28(34)26(18-22-8-7-17-35-22)32-27(33)20-11-13-21(14-12-20)29(2,3)4/h5-14,17-18,31H,15-16H2,1-4H3,(H,30,34)(H,32,33)/b26-18- INCHIAUX=VIFLWMXTJSJZPC-ITYLOYPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107351 SCANS=4917 92.39444 4356.0 101.480721 2597.0 174.95607 13721.0 210.041489 2667.0 241.124786 5033.0 241.276016 2668.0 242.942749 4779.0 252.050461 2487.0 310.931122 4269.0 311.13855 3798.0 378.916962 10115.0 468.229065 94177.0 513.986816 5177.0 514.198975 3940.0 819.10791 2836.0 881.514038 3196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107352 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7,4'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H INCHIAUX=OBWHQJYOOCRPST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107352 SCANS=4918 50.472561 2681.0 60.350029 1933.0 64.858727 1930.0 66.576859 1908.0 66.625954 1996.0 82.407242 2263.0 90.191628 2233.0 118.667427 2285.0 118.921501 2172.0 146.010132 2156.0 172.886108 5429.0 190.450806 1833.0 200.881165 52345.0 234.947937 2351.0 269.045593 392888.0 278.506073 2309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107353 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7,4'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H INCHIAUX=OBWHQJYOOCRPST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107353 SCANS=4919 74.413689 3557.0 75.96685 2779.0 84.26107 3208.0 101.307938 3323.0 105.033508 5164.0 107.049049 6626.0 111.043953 3985.0 118.653687 3615.0 121.028313 136616.0 126.070953 3623.0 133.028549 30247.0 137.023163 114799.0 147.044144 4658.0 149.023117 91066.0 157.969681 3885.0 167.034714 22670.0 169.065018 16364.0 173.058838 5014.0 181.062714 3947.0 187.075821 7354.0 197.059296 62810.0 215.069901 80558.0 225.053711 53067.0 227.067123 3664.0 242.056122 32416.0 243.064087 26733.0 253.048706 18089.0 269.880371 4734.0 269.911072 17904.0 270.049683 5550.0 271.059662 13362616.0 272.216003 16278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107354 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7,4'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H INCHIAUX=OBWHQJYOOCRPST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107354 SCANS=4920 50.78117 2837.0 60.813992 2321.0 81.761009 2524.0 88.122673 2437.0 104.297417 3388.0 118.671181 2768.0 153.651398 2720.0 189.465179 3265.0 209.050888 12183.0 269.045807 565646.0 313.783051 2696.0 534.888733 2812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107355 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(1-oxo-2-hydrophthalazin-2-yl)acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1ncc2ccccc2c1=O INCHI=InChI=1S/C12H12N2O3/c1-2-17-11(15)8-14-12(16)10-6-4-3-5-9(10)7-13-14/h3-7H,2,8H2,1H3 INCHIAUX=QPVUXEHJLLUSPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107355 SCANS=4921 50.01598 4042.0 58.912048 3289.0 60.53043 3216.0 75.125366 3513.0 76.031174 7106.0 77.039146 7370.0 85.14959 3313.0 89.038567 6564.0 92.366783 3599.0 101.734467 4223.0 102.03405 3946.0 104.026047 18753.0 129.044617 4230.0 130.02919 16289.0 132.044052 82679.0 135.750275 3906.0 140.763046 3902.0 159.055084 12203371.0 159.572662 4800.0 177.065582 252313.0 187.04985 6814877.0 200.080978 28559.0 205.059204 6549.0 209.725677 7291.0 218.445206 3996.0 219.112686 20233.0 233.091553 887999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107356 PEPMASS=255.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(1-oxo-2-hydrophthalazin-2-yl)acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1ncc2ccccc2c1=O INCHI=InChI=1S/C12H12N2O3/c1-2-17-11(15)8-14-12(16)10-6-4-3-5-9(10)7-13-14/h3-7H,2,8H2,1H3 INCHIAUX=QPVUXEHJLLUSPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107356 SCANS=4922 73.947441 2844.0 82.39312 2777.0 92.372917 3016.0 128.19368 2651.0 129.817154 2876.0 169.811279 2889.0 255.073456 4704970.0 273.083618 14134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107357 PEPMASS=281.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-phenylprop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C17H16N2O2/c1-13(20)18-15-8-10-16(11-9-15)19-17(21)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,20)(H,19,21)/b12-7+ INCHIAUX=AABUHSBGEIUSRJ-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107357 SCANS=4923 54.394791 2607.0 56.47504 2682.0 103.054039 172223.0 105.069588 25439.0 107.060127 44466.0 109.076134 40883.0 110.059753 3341.0 118.532433 2730.0 118.664932 3181.0 131.049026 2221445.0 149.070831 45346.0 151.086365 437509.0 161.070694 41164.0 177.065628 18966.0 180.080185 12419.0 203.060501 5197.0 203.081268 103729.0 210.090744 3397.0 212.720459 3584.0 238.110168 3464.0 239.117599 77182.0 239.145218 3677.0 257.96402 3071.0 263.116272 14487.0 281.127869 4382791.0 295.999023 2894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107358 PEPMASS=303.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-phenylprop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C17H16N2O2/c1-13(20)18-15-8-10-16(11-9-15)19-17(21)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,20)(H,19,21)/b12-7+ INCHIAUX=AABUHSBGEIUSRJ-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107358 SCANS=4924 54.264568 2716.0 74.770508 2563.0 84.959702 4549.0 121.267113 2841.0 159.064438 4431.0 160.96434 2815.0 256.881409 11134.0 257.887299 3496.0 301.750671 3578.0 303.109711 4610869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107359 PEPMASS=279.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-phenylprop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C17H16N2O2/c1-13(20)18-15-8-10-16(11-9-15)19-17(21)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,20)(H,19,21)/b12-7+ INCHIAUX=AABUHSBGEIUSRJ-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107359 SCANS=4925 57.144039 2447.0 60.434841 2770.0 95.443024 2750.0 106.053574 3730.0 132.045364 4015.0 133.040512 66051.0 143.231903 2600.0 148.064011 33070.0 149.071762 345673.0 157.882202 2643.0 159.056213 10858.0 173.071671 27830.0 175.050934 235876.0 179.340805 3197.0 188.058029 5179.0 194.097595 6575.0 201.06636 33420.0 207.836411 3158.0 209.361664 2879.0 212.8797 3808.0 219.092468 3547.0 234.091858 14176.0 236.105606 17887.0 237.103073 92215.0 249.10463 4106.0 251.1194 22377.0 279.113617 3313453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107360 PEPMASS=325.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-phenylprop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C17H16N2O2/c1-13(20)18-15-8-10-16(11-9-15)19-17(21)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,20)(H,19,21)/b12-7+ INCHIAUX=AABUHSBGEIUSRJ-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107360 SCANS=4926 56.365711 2331.0 58.33004 2571.0 60.201599 2004.0 66.978394 2428.0 84.263741 2471.0 92.388657 2597.0 123.338539 2000.0 149.070831 2561.0 162.107437 2350.0 169.432617 2444.0 175.051559 2391.0 279.113586 306918.0 304.984985 4486.0 324.988495 4620.0 384.753326 2510.0 568.595703 2894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107361 PEPMASS=403.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2,3-dimethylphenyl)carboxami de CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)c2C)c1 INCHI=InChI=1S/C24H24N2O4/c1-15-8-7-11-21(16(15)2)25-24(28)20-9-5-6-10-22(20)26-23(27)17-12-18(29-3)14-19(13-17)30-4/h5-14H,1-4H3,(H,25,28)(H,26,27) INCHIAUX=DRBKOEZCXGYSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107361 SCANS=4927 50.815071 2715.0 61.717258 3025.0 71.271698 2530.0 73.969643 3167.0 82.420197 3188.0 92.050079 4778.0 95.013741 15955.0 120.081917 924935.0 136.243835 2976.0 137.060608 11042.0 164.073395 2955.0 168.98938 3210.0 177.059921 4339.0 181.050995 12719.0 197.955765 6486.0 221.107773 3793.0 226.050995 3441.0 237.381805 2904.0 240.066528 6405.0 241.075562 20003.0 247.08754 20271.0 256.098145 28593.0 265.098633 6093.0 266.120605 5206.0 266.986023 12513.0 268.499054 3320.0 284.130005 15895.0 286.98642 2451.0 316.982635 29394.0 342.985107 3455.0 346.91629 3354.0 359.177673 11560.0 382.973877 52240.0 385.155151 15808.0 388.026001 4464.0 402.978912 84234.0 403.166718 1853782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107362 PEPMASS=427.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2,3-dimethylphenyl)carboxami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)c2C)c1 INCHI=InChI=1S/C24H24N2O4/c1-15-8-7-11-21(16(15)2)25-24(28)20-9-5-6-10-22(20)26-23(27)17-12-18(29-3)14-19(13-17)30-4/h5-14H,1-4H3,(H,25,28)(H,26,27) INCHIAUX=DRBKOEZCXGYSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107362 SCANS=4928 79.561447 2787.0 79.823547 2737.0 104.288811 3103.0 124.928429 3157.0 174.112106 3354.0 190.221695 2904.0 226.018219 17617.0 228.015488 16799.0 268.13327 45423.0 304.743896 3291.0 409.151733 17287.0 424.887543 3412.0 427.162415 6054949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107363 PEPMASS=405.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2,3-dimethylphenyl)carboxami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)c2C)c1 INCHI=InChI=1S/C24H24N2O4/c1-15-8-7-11-21(16(15)2)25-24(28)20-9-5-6-10-22(20)26-23(27)17-12-18(29-3)14-19(13-17)30-4/h5-14H,1-4H3,(H,25,28)(H,26,27) INCHIAUX=DRBKOEZCXGYSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107363 SCANS=4929 50.014889 2981.0 50.492279 2605.0 60.51379 2423.0 61.767849 2836.0 71.944633 2645.0 79.085136 2823.0 80.002068 3251.0 102.387947 2904.0 122.036453 2588.0 122.096443 25925.0 146.02359 433805.0 155.070084 16838.0 164.034515 4542.0 165.054535 283410.0 176.08725 3665.0 182.944305 26170.0 188.086975 4056.0 206.097122 3673.0 220.438599 2690.0 266.998566 3114.0 269.068268 14327.0 282.855072 3050.0 284.091431 2873327.0 387.050507 22408.0 405.057739 13389.0 405.260406 12482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107364 PEPMASS=439.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2,3-dimethylphenyl)carboxami de CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)c2C)c1 INCHI=InChI=1S/C24H24N2O4/c1-15-8-7-11-21(16(15)2)25-24(28)20-9-5-6-10-22(20)26-23(27)17-12-18(29-3)14-19(13-17)30-4/h5-14H,1-4H3,(H,25,28)(H,26,27) INCHIAUX=DRBKOEZCXGYSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107364 SCANS=4930 79.231003 2257.0 79.93615 2294.0 86.032913 2736.0 120.081757 31467.0 166.924744 4215.0 214.831421 2361.0 234.91153 3086.0 266.982147 2477.0 302.900574 3112.0 304.983307 3988.0 354.97995 15166.0 358.131348 2431.0 374.988342 5313.0 378.97937 12007.0 390.984619 2517.0 398.981781 13244.0 403.167145 113823.0 418.981537 19421.0 438.982849 57949.0 441.230316 2845.0 465.341461 3025.0 488.839508 2772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107365 PEPMASS=423.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OC INCHI=InChI=1S/C21H21F3N2O4/c1-12-15(16-11-14(30-21(22,23)24)5-6-17(16)26-12)8-9-25-20(27)13-4-7-18(28-2)19(10-13)29-3/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27) INCHIAUX=XPEXIARUAOFFDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107365 SCANS=4931 53.038929 6077.0 65.039207 3295.0 66.046837 3819.0 66.061363 3483.0 75.17067 2876.0 78.012306 3109.0 79.018013 3972.0 79.054443 17263.0 82.410782 3216.0 94.040848 4354.0 104.298973 3565.0 109.028442 13128.0 109.064568 13454.0 118.667137 2899.0 122.03627 18073.0 126.031479 21687.0 128.792191 3052.0 131.536652 2963.0 134.972046 3222.0 141.055176 4749.0 142.089462 2885.0 142.671402 3139.0 155.070648 24198.0 164.507812 4535.0 165.054611 5144266.0 229.324066 3621.0 242.0784 218497.0 423.152008 1060157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107366 PEPMASS=421.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OC INCHI=InChI=1S/C21H21F3N2O4/c1-12-15(16-11-14(30-21(22,23)24)5-6-17(16)26-12)8-9-25-20(27)13-4-7-18(28-2)19(10-13)29-3/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27) INCHIAUX=XPEXIARUAOFFDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107366 SCANS=4932 50.542049 2850.0 60.19006 3501.0 70.021538 3269.0 84.990341 274955.0 89.406982 2818.0 123.008583 37925.0 135.026688 3337.0 142.065262 6744.0 148.956436 22689.0 151.027466 7843.0 163.026703 6239.0 164.034698 70541.0 165.042282 12797.0 166.050812 14567.0 170.084488 6754.0 178.050461 193297.0 180.066269 1060715.0 214.048508 20946.0 216.943604 12569.0 228.064545 5283.0 236.644424 3740.0 240.063278 42088.0 242.163712 3252.0 259.046082 21102.0 266.987061 7260.0 268.362457 3515.0 284.929749 26674.0 294.978455 4023.0 316.981476 14333.0 319.108917 12637.0 320.114594 3707.0 335.140717 21058.0 336.98938 15560.0 352.917542 7486.0 356.990143 3780.0 400.98526 5143.0 405.103149 4885.0 406.113831 56426.0 421.138184 6069399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107367 PEPMASS=445.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OC INCHI=InChI=1S/C21H21F3N2O4/c1-12-15(16-11-14(30-21(22,23)24)5-6-17(16)26-12)8-9-25-20(27)13-4-7-18(28-2)19(10-13)29-3/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27) INCHIAUX=XPEXIARUAOFFDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107367 SCANS=4933 64.850327 3261.0 74.5205 2778.0 81.623169 3212.0 85.091209 3213.0 91.0541 4612.0 104.297768 4494.0 104.305634 3786.0 112.199478 3362.0 133.614594 3024.0 136.230392 3785.0 181.720062 3880.0 195.26062 3232.0 202.807434 3163.0 219.360321 3312.0 283.043304 3662.0 301.476715 3254.0 309.796814 4113.0 355.610535 2966.0 364.40918 3796.0 430.110168 6388.0 442.720062 6308.0 445.133972 8570615.0 447.566895 5968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107368 PEPMASS=467.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OC INCHI=InChI=1S/C21H21F3N2O4/c1-12-15(16-11-14(30-21(22,23)24)5-6-17(16)26-12)8-9-25-20(27)13-4-7-18(28-2)19(10-13)29-3/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27) INCHIAUX=XPEXIARUAOFFDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107368 SCANS=4934 84.990593 3932.0 92.408974 3361.0 96.202583 2711.0 104.321701 2853.0 123.260651 2576.0 139.176086 2839.0 174.524261 2678.0 178.051498 3646.0 180.066559 42984.0 218.98288 2753.0 377.001007 2824.0 382.966797 2472.0 421.138214 237086.0 466.980133 5953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107369 PEPMASS=462.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-naphthylacetam ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=Nc2cccc3ccccc23)cc1 INCHI=InChI=1S/C30H27N3O2/c1-35-22-15-13-21(14-16-22)30-29-25(24-10-4-5-11-27(24)32-29)17-18-33(30)19-28(34)31-26-12-6-8-20-7-2-3-9-23(20)26/h2-16,30,32H,17-19H2,1H3,(H,31,34) INCHIAUX=RCHIWCZACIQOGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107369 SCANS=4935 50.62521 2695.0 52.572109 2935.0 53.55653 2613.0 85.917412 3142.0 91.111443 2795.0 92.387413 3034.0 104.22245 2478.0 118.667351 3635.0 121.064903 75940.0 124.893661 2884.0 136.22049 3284.0 144.080734 84965.0 145.064896 6263.0 148.07547 12184.0 152.880096 3172.0 156.080673 754116.0 171.090958 3714.0 182.059998 7009.0 184.075745 2915.0 195.091339 3377.0 213.101944 674222.0 218.095474 4122.0 230.095261 4384.0 235.099503 6650.0 236.106552 122474.0 250.122284 984971.0 262.122131 131101.0 264.138794 15401.0 281.163788 11129.0 291.149414 26303.0 319.143341 32391.0 343.995575 3060.0 442.68515 3168.0 462.216644 962065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107370 PEPMASS=484.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-naphthylacetam ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=Nc2cccc3ccccc23)cc1 INCHI=InChI=1S/C30H27N3O2/c1-35-22-15-13-21(14-16-22)30-29-25(24-10-4-5-11-27(24)32-29)17-18-33(30)19-28(34)31-26-12-6-8-20-7-2-3-9-23(20)26/h2-16,30,32H,17-19H2,1H3,(H,31,34) INCHIAUX=RCHIWCZACIQOGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107370 SCANS=4936 55.636711 2794.0 59.617271 2958.0 76.933418 2542.0 86.827393 2810.0 94.750702 2744.0 103.644447 2564.0 104.295441 2703.0 105.142616 2794.0 130.130524 3248.0 208.453049 10984.0 223.08432 4680.0 235.083832 310261.0 262.12262 16022.0 402.561279 2925.0 484.198975 1794117.0 502.204254 4640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107371 PEPMASS=460.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-naphthylacetam ide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=Nc2cccc3ccccc23)cc1 INCHI=InChI=1S/C30H27N3O2/c1-35-22-15-13-21(14-16-22)30-29-25(24-10-4-5-11-27(24)32-29)17-18-33(30)19-28(34)31-26-12-6-8-20-7-2-3-9-23(20)26/h2-16,30,32H,17-19H2,1H3,(H,31,34) INCHIAUX=RCHIWCZACIQOGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107371 SCANS=4937 62.456299 2845.0 70.257408 2791.0 85.10643 2785.0 97.865936 3259.0 110.021553 2732.0 138.943268 2414.0 142.066193 579554.0 184.07695 6230.0 199.071091 2571.0 199.087784 130555.0 211.087555 25655.0 223.087341 25114.0 232.076645 43507.0 233.084595 163470.0 236.108322 52937.0 248.108307 58874.0 249.966248 3308.0 259.088013 16048.0 260.095062 26437.0 275.119141 318621.0 291.150543 23442.0 317.12915 14635.0 355.982666 3899.0 460.203308 1089394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107372 PEPMASS=506.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-naphthylacetam ide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=Nc2cccc3ccccc23)cc1 INCHI=InChI=1S/C30H27N3O2/c1-35-22-15-13-21(14-16-22)30-29-25(24-10-4-5-11-27(24)32-29)17-18-33(30)19-28(34)31-26-12-6-8-20-7-2-3-9-23(20)26/h2-16,30,32H,17-19H2,1H3,(H,31,34) INCHIAUX=RCHIWCZACIQOGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107372 SCANS=4938 63.26453 2367.0 66.758301 2712.0 94.914627 3012.0 118.676369 2644.0 142.066147 22423.0 197.107498 3019.0 199.088318 3022.0 227.087265 2637.0 233.084259 3177.0 275.118469 11585.0 384.030884 2655.0 460.203125 86007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107373 PEPMASS=219.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(+)-Nootkatone, crystalline, 98+% CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1 INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1 INCHIAUX=WTOYNNBCKUYIKC-SLEUVZQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107373 SCANS=4939 55.054859 13936.0 57.070469 17423.0 63.81179 2857.0 67.054588 50637.0 68.624252 2613.0 69.033867 61520.0 69.070297 70923.0 71.049591 2811.0 73.941803 3846.0 79.054314 26086.0 81.070122 412100.0 83.049377 18106.0 83.085762 51310.0 85.065277 3244.0 89.060333 3173.0 91.054466 10625.0 92.292229 2748.0 92.364777 3008.0 93.07 117566.0 95.049026 4362.0 95.085648 207165.0 97.064819 143962.0 97.072052 4603.0 97.101357 12875.0 105.069923 49334.0 107.049011 6073.0 107.085518 126931.0 109.064857 41589.0 109.094551 2722.0 109.101128 226427.0 111.080406 245292.0 111.116501 4873.0 117.070221 6460.0 119.08564 92013.0 121.064827 53351.0 121.101181 151688.0 123.080383 78477.0 123.116821 222869.0 125.095947 47487.0 131.085541 43862.0 133.101089 54802.0 133.959 3330.0 135.080383 214752.0 135.116714 136311.0 137.0961 81749.0 137.132446 5055.0 139.111664 15316.0 145.101166 128122.0 147.116882 25261.0 149.0961 265748.0 149.132599 49095.0 151.111862 24008.0 159.116852 131726.0 161.096176 4735.0 161.132446 178721.0 163.111679 550586.0 173.132401 48407.0 175.111099 3117.0 175.147934 47620.0 176.119247 30670.0 177.127472 74951.0 177.145142 4947.0 177.163773 47486.0 178.111404 3325.0 185.372833 3018.0 191.178726 23671.0 201.163742 243719.0 204.152649 3349.0 207.869278 3018.0 219.174271 2913295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107374 PEPMASS=277.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(+)-Nootkatone, crystalline, 98+% CollisionEnergy:102040" [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1 INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1 INCHIAUX=WTOYNNBCKUYIKC-SLEUVZQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107374 SCANS=4940 50.810131 2110.0 77.141472 2118.0 79.957161 291636.0 80.965073 20367.0 92.375908 3484.0 107.854401 2638.0 109.084023 3015.0 121.029663 3951.0 127.11277 5354.0 134.037643 18872.0 158.422668 3049.0 165.807251 2652.0 201.062225 2457.0 202.998428 2610.0 205.158676 2896.0 215.182053 2725.0 216.822983 2436.0 233.156052 2938.0 235.014954 2589.0 277.184082 1758680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107375 PEPMASS=201.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(+)-Nootkatone, crystalline, 98+% CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1 INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1 INCHIAUX=WTOYNNBCKUYIKC-SLEUVZQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107375 SCANS=4941 55.054729 2977.0 57.07037 3480.0 66.733849 2518.0 67.054733 2730.0 69.070168 9919.0 75.865677 2107.0 79.054367 3675.0 79.572632 2362.0 81.070213 20519.0 93.06987 20793.0 95.085732 36439.0 102.862717 1967.0 102.957207 2709.0 104.268623 2758.0 105.070084 17200.0 107.085342 28592.0 109.101044 11369.0 114.054962 2714.0 114.324921 2414.0 117.069527 4793.0 118.357872 2041.0 119.085587 26754.0 121.101151 13053.0 128.950836 4715.0 131.085007 30071.0 133.101456 17226.0 145.101273 123142.0 146.109009 2486.0 147.117401 2468.0 150.062256 5088.0 153.958984 3930.0 155.97496 12779.0 158.095932 5226.0 159.102234 4524.0 159.116913 121363.0 173.13269 48278.0 177.956421 11456.0 177.977661 2852.0 178.093353 2931.0 189.60144 4372.0 200.972305 15415.0 201.163818 540616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107376 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl caffeate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ INCHIAUX=OCNYGKNIVPVPPX-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107376 SCANS=4942 88.185242 7285.0 90.933456 11357.0 93.034576 137317.0 104.598991 9458.0 106.042686 14118.0 108.021797 10326.0 109.02948 47085.0 111.008797 40121.0 111.837646 7262.0 118.636963 9023.0 121.029663 330779.0 124.016487 13161.0 132.022232 8336.0 133.029526 827668.0 134.03746 879713.0 136.016235 31683.0 137.024475 2270469.0 137.15274 8147.0 139.040146 708505.0 143.224899 7500.0 148.017227 14495.0 149.024597 55356.0 149.061462 26676.0 150.03215 257683.0 161.024521 3324034.0 163.039612 31048.0 165.019272 36090.0 178.027252 835274.0 192.350555 11522.0 192.860641 19416.0 193.050659 28658308.0 193.754379 16739.0 208.785706 28652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107377 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl caffeate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ INCHIAUX=OCNYGKNIVPVPPX-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107377 SCANS=4943 61.0112 3995.0 63.024059 3111.0 79.021538 26731.0 79.054543 4896.0 89.038437 38698.0 91.054558 2768.0 95.049278 3962.0 106.99173 4405.0 107.049187 35118.0 109.958313 2848.0 117.033386 100847.0 119.048798 5241.0 125.002411 5472.0 134.978592 3814.0 135.031357 4622.0 135.043976 400998.0 145.028336 568630.0 152.484344 2703.0 152.989182 3348.0 153.054581 41452.0 153.949265 3673.0 157.010712 14238.0 163.038834 6602781.0 164.042847 6252.0 166.995056 57379.0 174.221893 3021.0 185.00589 78819.0 186.054459 11910.0 194.989929 65024.0 195.065384 46285.0 195.100281 14597.0 212.999771 14545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107378 PEPMASS=387.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl caffeate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ INCHIAUX=OCNYGKNIVPVPPX-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107378 SCANS=4944 54.482559 2024.0 84.024139 2342.0 92.366539 3154.0 104.275902 2370.0 105.922752 2382.0 108.401703 2175.0 182.955643 3921.0 193.050812 102564.0 208.259399 4380.0 208.280334 4384.0 262.891571 4462.0 303.407166 2846.0 318.880798 3274.0 340.865509 5292.0 358.87912 4258.0 368.857574 3696.0 386.86972 3529.0 494.245605 2802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107379 PEPMASS=271.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(methylamino){[(3,4,5-trimethoxyphenyl)methyl]amino}methane-1-thione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NCc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C12H18N2O3S/c1-13-12(18)14-7-8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,7H2,1-4H3,(H2,13,14,18) INCHIAUX=IVRXLCJQFJUQAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107379 SCANS=4945 66.741959 3331.0 82.397408 3433.0 88.040627 2516.0 97.506348 2834.0 103.032593 5945.0 104.285141 4237.0 109.138443 3252.0 121.064392 3207.0 137.059631 12742.0 138.06752 15487.0 148.051895 81619.0 148.063812 3558.0 166.06279 4651.0 166.086182 12429.0 180.455307 6180.0 181.085953 6381014.0 181.720673 5403.0 271.110962 61251.0 271.149292 15890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107380 PEPMASS=315.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(methylamino){[(3,4,5-trimethoxyphenyl)methyl]amino}methane-1-thione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NCc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C12H18N2O3S/c1-13-12(18)14-7-8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,7H2,1-4H3,(H2,13,14,18) INCHIAUX=IVRXLCJQFJUQAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107380 SCANS=4946 66.387833 2562.0 66.754517 2771.0 73.966347 2338.0 98.564194 2257.0 103.610046 2631.0 161.41954 2357.0 161.871246 2371.0 174.500748 2500.0 191.737564 2479.0 200.87941 2771.0 268.868378 3226.0 269.096375 718770.0 301.533539 2762.0 321.76413 2891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107381 PEPMASS=269.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(methylamino){[(3,4,5-trimethoxyphenyl)methyl]amino}methane-1-thione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NCc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C12H18N2O3S/c1-13-12(18)14-7-8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,7H2,1-4H3,(H2,13,14,18) INCHIAUX=IVRXLCJQFJUQAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107381 SCANS=4947 53.50676 1972.0 57.975521 2415.0 63.962109 15768.0 66.801804 2397.0 70.171059 2441.0 81.874184 2374.0 82.415314 2432.0 104.30854 2914.0 118.676613 2312.0 166.050873 3471.0 170.245163 2289.0 172.8862 9710.0 180.066849 11984.0 185.002838 4579.0 200.88118 40276.0 205.06134 18866.0 210.169571 4885.0 248.97937 3755.0 253.065155 4295.0 254.074081 2998.0 255.897873 2308.0 268.986298 66592.0 269.096588 1142080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107382 PEPMASS=293.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(methylamino){[(3,4,5-trimethoxyphenyl)methyl]amino}methane-1-thione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NCc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C12H18N2O3S/c1-13-12(18)14-7-8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,7H2,1-4H3,(H2,13,14,18) INCHIAUX=IVRXLCJQFJUQAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107382 SCANS=4948 52.314091 2147.0 62.934761 2133.0 65.772743 1982.0 66.74556 2201.0 71.352547 1884.0 92.383171 2532.0 181.085739 9698.0 259.105194 96730.0 262.050232 5021.0 293.093018 586242.0 311.10257 12577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107383 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107383 SCANS=4949 71.20433 176513.0 78.034447 1754755.0 79.628326 201615.0 80.05011 11523686.0 96.038651 349710.0 96.044899 5975764.0 124.039528 173287152.0 129.985825 201548.0 133.424667 199792.0 140.034653 426820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107384 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107384 SCANS=4950 61.288429 118637.0 64.656174 117442.0 78.034203 883888.0 80.049873 5259882.0 82.383034 215620.0 83.062248 134270.0 96.044418 2536137.0 103.725243 126909.0 124.039497 100187232.0 135.942719 121996.0 140.034195 155426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107385 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107385 SCANS=4951 68.050293 66018.0 78.034447 370717.0 80.050087 3342550.0 81.053574 133499.0 82.397797 73818.0 96.044968 2048248.0 104.284958 65233.0 124.039574 50884888.0 124.058723 1711025.0 127.949623 79405.0 132.658569 61679.0 140.03392 106867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107386 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107386 SCANS=4952 62.010319 6042.0 68.04985 51903.0 73.933517 7009.0 78.034081 226707.0 79.042221 38675.0 80.049751 2194592.0 96.044456 1377600.0 96.050179 12345.0 106.028427 16340.0 118.621384 7918.0 122.023209 31519.0 123.681969 39704.0 124.03933 32121750.0 124.397774 43445.0 136.18071 7122.0 140.034134 89933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107387 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107387 SCANS=4953 51.696339 25229.0 55.967899 23938.0 78.033997 204252.0 80.049728 1300486.0 80.054863 58984.0 96.044449 736971.0 120.947433 23488.0 124.039413 22285894.0 124.399643 29575.0 136.237823 25028.0 140.034317 59140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107388 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107388 SCANS=4954 66.747581 14689.0 78.034683 217540.0 94.02951 145089.0 98.491386 17272.0 100.788383 16515.0 102.236313 16132.0 122.024803 675106.0 136.218155 20724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107389 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107389 SCANS=4955 63.911201 6394.0 66.747787 6112.0 78.034752 240470.0 78.342567 6129.0 82.403023 9204.0 89.537201 6145.0 94.029762 86481.0 118.657173 7317.0 122.025032 475034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107390 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107390 SCANS=4956 52.948181 4754.0 57.050228 4741.0 58.775429 5418.0 66.747993 6401.0 73.960121 5176.0 78.034866 56140.0 81.021889 5946.0 84.182167 5306.0 88.575302 5320.0 88.868973 4512.0 94.029587 40560.0 104.293373 8147.0 114.176666 4911.0 122.024742 210966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107391 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107391 SCANS=4957 50.311401 1661.0 52.647758 1918.0 66.580223 1996.0 69.402473 1742.0 78.03476 47419.0 81.021584 2926.0 82.394798 1984.0 84.441856 1731.0 92.374222 2238.0 94.029793 53358.0 94.29808 1712.0 104.191162 2177.0 118.1493 1796.0 122.024811 212698.0 137.638596 1799.0 137.702133 2302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107392 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107392 SCANS=4958 61.9883 2471.0 69.247063 1788.0 78.034683 18988.0 92.398827 2795.0 94.029831 22892.0 96.931267 1993.0 103.709442 1991.0 104.311974 2699.0 122.024841 92882.0 122.894653 9865.0 136.239166 2163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107393 PEPMASS=436.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-formylmethionylleucylphenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(O)=NC(CC(C)C)C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29) INCHIAUX=PRQROPMIIGLWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107393 SCANS=4959 57.034161 11573.0 62.51815 7102.0 66.034569 15191.0 72.008789 230716.0 73.012138 15703.0 82.029953 13257.0 82.065933 11848.0 84.045341 85673.0 85.048973 8529.0 91.055344 27936.0 92.058311 8868.0 95.024872 8999.0 98.024681 17646.0 99.028122 8383.0 99.056389 227958.0 100.052948 9241.0 100.059486 57070.0 101.071831 8677.0 105.909218 7070.0 109.040817 18342.0 110.024567 17184.0 112.07682 34658.0 114.092667 12699.0 115.096207 8507.0 116.05069 11183.0 117.053787 12051.0 117.903877 6754.0 118.066177 31440.0 119.069817 12375.0 125.03524 7816.0 127.051514 220572.0 128.055145 67443.0 129.103531 831002.0 130.03273 10780.0 130.107269 297196.0 134.09787 31032.0 135.101273 10565.0 139.087845 43549.0 140.072144 33997.0 140.090805 12139.0 142.701218 6893.0 147.045303 891489.0 147.059555 191027.0 148.048843 562592.0 148.062592 62604.0 148.077393 36386.0 149.081467 10496.0 151.618668 8043.0 152.108063 14785.0 153.111649 10802.0 155.082825 436619.0 156.086319 173095.0 157.043625 10479.0 157.098236 88346.0 158.028214 45859.0 158.101135 30029.0 159.031662 14830.0 164.071976 3340835.0 165.075348 2159579.0 165.101791 33283.0 166.10733 12652.0 167.118835 17645.0 168.122971 12538.0 169.136261 7903.0 174.055679 12719.0 174.152435 7800.0 175.054749 175910.0 176.0392 37364.0 176.057678 74611.0 177.103378 56948.0 178.087631 462954.0 178.105881 30828.0 179.091034 377509.0 179.118546 10455.0 180.122284 9594.0 186.125046 14375.0 192.066971 46626.0 193.070297 40624.0 194.129745 33387.0 195.114059 99143.0 195.133133 35165.0 196.117706 86239.0 197.110779 11846.0 197.129776 28231.0 198.133331 18481.0 202.074783 42651.0 203.078369 30402.0 207.598373 54358.0 212.140732 245410.0 213.143997 219071.0 215.043045 9118.0 215.082977 16062.0 216.087173 52878.0 216.140274 11817.0 217.14328 31582.0 222.124603 35519.0 223.127914 41536.0 225.107178 13337.0 226.090927 740788.0 227.094284 828017.0 227.121338 28005.0 228.126953 13145.0 229.1082 11668.0 232.152161 13184.0 233.166168 474577.0 234.028534 8656.0 234.169388 839641.0 240.13559 121591.0 241.13913 139628.0 242.118683 147984.0 243.121582 312866.0 244.121078 32614.0 258.135345 11140.0 259.144653 143419.0 260.147552 342898.0 261.149933 71314.0 262.133087 12122.0 262.161316 8160.0 270.128601 84533.0 271.109161 310281.0 272.115509 474234.0 277.155975 152527.0 278.158905 337451.0 288.139801 59414.0 289.143219 77564.0 300.182373 8466.0 316.201508 94949.0 317.20636 459984.0 327.192566 18070.0 344.202057 14160.0 345.199799 98738.0 347.199585 12580.0 365.208649 175638.0 375.196594 11048.0 389.193542 10068.0 391.189209 169259.0 392.201904 39730.0 393.204895 671409.0 409.198273 75896.0 422.171753 11439.0 437.194641 28537196.0 438.18866 37372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107394 PEPMASS=438.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-formylmethionylleucylphenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(O)=NC(CC(C)C)C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29) INCHIAUX=PRQROPMIIGLWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107394 SCANS=4960 50.831249 3601.0 56.049938 84263.0 61.011108 63333.0 61.014011 4205.0 68.264816 3923.0 69.070267 9217.0 71.085876 7848.0 80.226357 4029.0 85.890404 7873.0 86.096672 10851767.0 86.303513 9196.0 89.042221 49394.0 98.096413 20221.0 103.054176 21639.0 104.052803 463110.0 104.255989 4821.0 106.461777 3898.0 107.048553 6153.0 108.287193 3982.0 111.055023 18355.0 116.053169 32082.0 116.555298 3969.0 120.080833 1947489.0 123.054741 14008.0 131.049454 31444.0 132.048035 6588.0 137.84726 3895.0 149.060303 37007.0 151.123047 4314.0 159.058426 32007.0 160.042694 109274.0 166.086319 2230038.0 172.115402 51507.0 179.117935 111389.0 197.129166 15687.0 199.126312 22575.0 206.24054 4367.0 207.11322 4515.0 217.136795 78734.0 227.121185 219166.0 245.131729 679509.0 255.115982 497738.0 255.147614 7388.0 271.965698 4502.0 273.126495 3654900.0 279.170074 634075.0 289.154419 9393.0 374.197205 4559.0 390.203247 7299.0 392.200439 50662.0 395.291138 4519.0 396.879639 3987.0 401.971344 3985.0 410.210602 16076.0 420.19458 1331371.0 438.205109 309370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107395 PEPMASS=460.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-formylmethionylleucylphenylalanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(O)=NC(CC(C)C)C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29) INCHIAUX=PRQROPMIIGLWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107395 SCANS=4961 56.116409 4208.0 73.938309 4796.0 76.063217 4552.0 79.978409 4165.0 82.378571 4796.0 86.096733 28153.0 92.357323 5337.0 104.052528 4116.0 104.265739 4556.0 108.078468 5462.0 120.080803 31222.0 126.03466 10315.0 136.182938 6632.0 140.917252 4915.0 142.062195 9381.0 154.084229 56881.0 172.040588 28562.0 181.039627 11653.0 182.024292 35316.0 184.114365 4898.0 188.068192 285269.0 199.052597 6774.0 200.035187 2952291.0 267.113373 637369.0 277.098236 9317.0 295.108459 370743.0 301.150635 18058.0 311.136688 6587.0 312.133728 23687.0 313.118896 3985041.0 321.726135 6426.0 414.176758 15472.0 442.176392 99616.0 445.165222 37685.0 460.187256 27818266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107396 PEPMASS=873.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-formylmethionylleucylphenylalanine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(O)=NC(CC(C)C)C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29) INCHIAUX=PRQROPMIIGLWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107396 SCANS=4962 62.694889 4883.0 72.008873 40047.0 73.941742 4897.0 84.045197 8389.0 92.364029 5536.0 99.056488 48657.0 104.274628 4663.0 104.480743 5230.0 112.333847 4891.0 114.092377 6399.0 127.051697 52449.0 129.103409 149634.0 134.097549 5453.0 139.087936 9108.0 140.071304 7206.0 147.045441 257696.0 147.059479 41824.0 148.076645 9648.0 155.082687 89495.0 157.098434 24225.0 158.028412 7991.0 161.862152 4675.0 164.071838 1066068.0 165.102875 8264.0 174.056229 6617.0 175.05481 49976.0 177.103851 9953.0 178.087265 161535.0 192.066284 10740.0 194.129547 18420.0 195.114029 34747.0 197.128708 9253.0 202.075272 5229.0 212.140213 128242.0 215.082779 5967.0 216.138977 9347.0 222.125687 28484.0 226.065353 9135.0 226.091019 257530.0 233.165833 297496.0 240.135574 75196.0 242.118011 64664.0 243.117599 11029.0 259.145111 105043.0 260.144409 47662.0 262.515442 5803.0 270.128113 52484.0 271.11142 83456.0 271.141907 6871.0 277.155823 100538.0 288.139648 22921.0 316.203064 156341.0 344.198242 10645.0 364.207062 26952.0 390.18512 19421.0 392.201355 61343.0 408.197418 11488.0 433.81488 6523.0 436.191437 9797289.0 437.191284 46864.0 869.05719 5981.0 873.389893 106421.0 907.613159 5404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107397 PEPMASS=210.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bamethan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCNCC(O)c1ccc(O)cc1 INCHI=InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3 INCHIAUX=RDUHXGIIUDVSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107397 SCANS=4963 51.430519 10036.0 54.795738 10944.0 57.07029 464069.0 67.376518 11040.0 72.081078 157342.0 74.096657 26210.0 91.054237 867104.0 92.602539 13763.0 93.069962 16580.0 105.070229 12320.0 107.049637 66739.0 118.064873 68372.0 119.04895 1496272.0 121.064583 2950611.0 133.064438 63318.0 135.067535 524634.0 136.0755 4656278.0 150.091095 1657733.0 150.101456 29360.0 150.105331 20100.0 191.452225 24769.0 192.137894 46461752.0 192.826553 23522.0 210.148376 482251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107398 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bamethan CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCNCC(O)c1ccc(O)cc1 INCHI=InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3 INCHIAUX=RDUHXGIIUDVSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107398 SCANS=4964 57.00061 8686.0 57.07029 494992.0 57.073502 17110.0 71.508011 8583.0 72.081017 199066.0 73.970261 11582.0 74.096497 38124.0 91.054237 1103082.0 93.070068 16709.0 107.048714 87784.0 108.080872 11206.0 109.064163 18645.0 118.064919 80842.0 119.048973 1810019.0 121.064583 3402793.0 133.064392 108180.0 135.067505 673462.0 136.075485 5369704.0 150.091064 1762564.0 150.105377 12241.0 191.433365 12284.0 191.453033 18085.0 192.137878 35311516.0 192.826752 24498.0 192.845459 14000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107399 PEPMASS=355.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-[(4-piperidylpiperidyl)methyl]chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCC(N4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C22H30N2O2/c1-2-17-6-7-21-20(14-17)18(15-22(25)26-21)16-23-12-8-19(9-13-23)24-10-4-3-5-11-24/h6-7,14-15,19H,2-5,8-13,16H2,1H3 INCHIAUX=VCGSOIFZYSKTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107399 SCANS=4965 55.051849 9119.0 55.054749 264965.0 58.826469 4686.0 64.084297 4410.0 68.049683 6316.0 70.065483 10248.0 73.781189 4415.0 77.081482 9468.0 77.08651 8893.0 80.049683 5960.0 82.065361 28633.0 83.073013 27369.0 84.081093 66832.0 86.096657 57811.0 96.080841 131022.0 110.05957 4684.0 112.11203 22391.0 112.707397 4716.0 117.069717 11142.0 118.515518 4406.0 120.080818 7062.0 122.096512 59843.0 124.112137 23681.0 131.085037 10029.0 135.080566 8301.0 143.08493 8217.0 145.065048 9077.0 145.101151 26990.0 148.075943 18696.0 149.059128 5879.0 159.080536 211961.0 171.081329 14634.0 172.112442 6002.0 173.096283 211470.0 174.09137 8765.0 175.075058 138805.0 179.275192 4874.0 187.075241 172130.0 187.113754 7493.0 188.107605 20661.0 189.08902 17353.0 199.112396 6615.0 200.107071 25531.0 201.090988 21575.0 213.111969 39278.0 216.101883 657858.0 226.159256 30562.0 227.105453 19551.0 228.101822 427957.0 230.116211 7576.0 240.101913 8817.0 241.110596 8343.0 242.118332 88122.0 242.153641 673877.0 243.120651 9474.0 244.131577 15865.0 252.13829 21623.0 253.122986 7641.0 255.125839 8733.0 268.133301 28888.0 269.005829 21250.0 270.148621 14458386.0 271.298859 20535.0 331.915588 7795.0 353.516144 34323.0 355.237579 25716022.0 356.971802 36967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107400 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107400 SCANS=4966 58.029339 9465385.0 66.751587 155025.0 70.029488 5497853.0 72.008873 758355.0 72.096481 145010.0 79.15844 156739.0 91.055168 2347204.0 92.39193 173189.0 92.777573 138392.0 104.303612 188743.0 147.045227 12894053.0 147.198013 195782.0 157.99202 176553.0 162.092377 817590.0 164.071869 50257144.0 206.082367 32353418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107401 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107401 SCANS=4967 56.847481 124913.0 81.486214 127370.0 103.054932 194150.0 104.293121 147980.0 120.08107 66593020.0 131.049164 708457.0 145.453888 138636.0 149.059601 1057689.0 155.034622 124679.0 157.690598 119139.0 157.980408 122266.0 162.091385 16918806.0 166.086319 30012672.0 190.086929 488447.0 190.899078 128403.0 199.155457 127289.0 208.096695 678278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107402 PEPMASS=230.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107402 SCANS=4968 90.554787 11767.0 92.381699 15954.0 102.108589 13326.0 104.290497 19176.0 118.660278 18467.0 220.664001 13995.0 230.078476 1650937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107403 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107403 SCANS=4969 52.434891 6873.0 58.02948 48073.0 66.752586 5581.0 70.029503 35656.0 91.055603 6803.0 113.432938 6486.0 118.534286 5915.0 147.045624 64799.0 157.996124 9816.0 160.552795 7100.0 164.071716 303950.0 189.380524 6166.0 206.082291 1728001.0 336.1828 6941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107404 PEPMASS=190.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107404 SCANS=4970 55.935081 41773.0 56.965439 9285.0 60.356411 7593.0 66.748947 10211.0 72.937576 9483.0 91.05468 9335.0 92.389023 8861.0 103.054626 42756.0 104.297173 8035.0 107.048759 9239.0 120.081017 9912394.0 130.065353 50965.0 131.049362 62624.0 136.999603 6794.0 144.080994 14592.0 146.827362 7916.0 148.075455 174650.0 162.091278 926241.0 165.970673 12150.0 172.039322 38117.0 183.981964 13526.0 190.031906 38274.0 190.049744 315900.0 190.068634 14728.0 190.086823 32687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107405 PEPMASS=312.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenoxy)acetylamino]-3-phenylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(O)=NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22) INCHIAUX=FRCCOVWVDLDBBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107405 SCANS=4971 69.85305 2583.0 72.008682 6462.0 73.950668 3257.0 74.024406 12800.0 82.395981 4080.0 91.055069 4301.0 104.282768 3580.0 106.066147 103977.0 107.050179 1452246.0 113.011726 146091.0 118.065903 30331.0 119.050072 36687.0 121.065567 3621.0 130.065567 3412.0 146.060654 6311.0 147.044937 296449.0 149.060806 23228.0 157.969147 3056.0 160.076096 6288.0 162.055679 17346.0 164.071426 538659.0 174.05574 50147.0 174.955673 4506.0 175.959244 5943.0 176.071381 70987.0 204.066315 435361.0 210.128189 6935.0 223.113144 3212.0 254.118713 14057.0 312.124146 2762746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107406 PEPMASS=314.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenoxy)acetylamino]-3-phenylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(O)=NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22) INCHIAUX=FRCCOVWVDLDBBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107406 SCANS=4972 50.32439 3300.0 62.404209 3390.0 65.039001 31060.0 67.054443 15175.0 76.138206 3181.0 91.054253 216319.0 92.384727 3951.0 93.069923 353559.0 94.30854 3142.0 95.049133 4888.0 103.053993 20117.0 105.069817 181029.0 105.077637 7277.0 106.064888 7474.0 107.049088 12930.0 109.064827 23681.0 115.053947 15657.0 117.057167 39914.0 117.06958 46765.0 118.064636 14114.0 118.07769 32114.0 118.761772 3879.0 119.048943 16185.0 119.060303 34867.0 120.080688 770825.0 121.06469 2017479.0 130.065094 45208.0 131.049423 25612.0 132.080673 2770383.0 133.064606 75470.0 148.07489 7342.0 149.059647 14958.0 150.091125 22531.0 160.075363 32823.0 161.083176 52941.0 162.092499 3397.0 166.086151 103181.0 178.085968 188522.0 189.018524 4525.0 211.111588 204431.0 223.110703 15304.0 233.095947 4747.0 240.137772 398145.0 250.120926 21473.0 251.10675 8319.0 268.132721 7227298.0 296.12738 128528.0 304.433594 3533.0 314.137756 607674.0 331.306976 3744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107407 PEPMASS=625.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenoxy)acetylamino]-3-phenylpropanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(O)=NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22) INCHIAUX=FRCCOVWVDLDBBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107407 SCANS=4973 58.47728 3236.0 73.9534 3595.0 74.024101 3298.0 106.065933 20690.0 107.050262 289173.0 113.011948 38697.0 119.050056 6147.0 124.0009 3405.0 147.045074 65769.0 149.060577 6718.0 164.071701 116370.0 174.056122 13922.0 176.07196 6985.0 204.066437 69682.0 270.823242 3330.0 312.124176 1423832.0 319.059357 3551.0 395.533081 3555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107408 PEPMASS=336.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenoxy)acetylamino]-3-phenylpropanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(O)=NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22) INCHIAUX=FRCCOVWVDLDBBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107408 SCANS=4974 58.99268 2098.0 59.496052 2313.0 62.758018 2858.0 69.669937 2339.0 118.650032 2947.0 130.018387 2312.0 136.206436 3434.0 138.368698 2703.0 142.062637 129252.0 161.801315 2592.0 188.067902 30763.0 189.051971 223985.0 230.080017 3797.0 336.120026 2100680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107409 PEPMASS=348.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)-3-cyclohexylpropanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)CCC3CCCCC3)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H25NO5/c1-23-14-10-13-11-25-19(22)16(13)17(18(14)24-2)20-15(21)9-8-12-6-4-3-5-7-12/h10,12H,3-9,11H2,1-2H3,(H,20,21) INCHIAUX=ZKBGUGCNXHYECI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107409 SCANS=4975 52.390461 3469.0 55.054691 3936.0 61.87775 2882.0 62.40411 2815.0 67.054604 26484.0 69.070229 71638.0 79.054466 105435.0 81.069977 4187.0 83.085747 6379.0 91.723289 3705.0 93.069931 172085.0 94.064987 3254.0 95.085587 33004.0 104.28714 4282.0 111.116318 15153.0 121.101112 921276.0 122.059174 4240.0 139.111618 126827.0 154.086014 36507.0 166.050125 6302.0 177.042023 23050.0 182.08078 15028.0 195.052353 318643.0 209.293076 4353.0 210.075867 7184001.0 248.831268 3103.0 256.427155 3397.0 330.170807 3847.0 348.17981 591189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107410 PEPMASS=370.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)-3-cyclohexylpropanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)CCC3CCCCC3)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H25NO5/c1-23-14-10-13-11-25-19(22)16(13)17(18(14)24-2)20-15(21)9-8-12-6-4-3-5-7-12/h10,12H,3-9,11H2,1-2H3,(H,20,21) INCHIAUX=ZKBGUGCNXHYECI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107410 SCANS=4976 65.43306 3170.0 82.208366 3460.0 82.397949 3424.0 179.672211 2948.0 209.419159 5432.0 209.438248 4265.0 216.039124 7076.0 303.19519 5195.0 355.138428 7148.0 370.161835 8659301.0 388.170441 6191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107411 PEPMASS=194.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-4-hydroxychromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H INCHIAUX=HUMZENGQNOATEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107411 SCANS=4977 60.67514 1947.0 68.775742 2137.0 76.698929 2056.0 77.963867 2350.0 79.473083 2125.0 92.388786 2725.0 92.929024 15041.0 118.667061 2189.0 130.992706 45955.0 150.995804 127897.0 176.895493 10713.0 180.965164 2191.0 194.906418 44350.0 194.985718 613090.0 195.066177 12544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107412 PEPMASS=197.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-4-hydroxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H INCHIAUX=HUMZENGQNOATEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107412 SCANS=4978 51.023628 2786.0 68.997551 122541.0 82.400497 3063.0 84.930702 2910.0 86.5606 2879.0 86.999977 2981.0 92.368713 3812.0 113.014977 3272.0 125.015289 90237.0 129.010223 151628.0 138.067551 3581.0 139.03479 11928.0 140.047607 5906.0 141.01033 6195.0 153.009949 19777.0 154.062393 5499.0 154.98941 461873.0 155.070618 26313.0 155.973953 4450.0 163.03862 13709.0 165.539948 3627.0 167.069626 13879.0 169.086121 25974.0 172.042801 15457.0 173.00029 6332.0 173.979568 3191.0 174.545654 42319.0 177.758194 3145.0 179.067688 3837.0 182.05748 4603.0 183.550476 11573.0 186.053696 4457.0 196.288193 7226.0 197.000046 9089890.0 197.715958 5963.0 238.025833 5796.0 358.704285 3178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107413 PEPMASS=390.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-4-hydroxychromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H INCHIAUX=HUMZENGQNOATEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107413 SCANS=4979 51.009869 2891.0 51.583469 2137.0 57.28199 2178.0 64.457314 2250.0 70.383171 2074.0 92.386742 2482.0 113.35067 2452.0 150.995483 16232.0 194.985382 331521.0 209.833649 3953.0 272.23703 2567.0 316.265259 2818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107414 PEPMASS=429.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc(OC)c1OC INCHI=InChI=1S/C21H20N2O6S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20(24)23-21-22-14(11-30-21)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-11H,6-7H2,1-3H3,(H,22,23,24) INCHIAUX=OOKWNWMFBAPBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107414 SCANS=4980 53.038971 6551.0 57.632309 4128.0 65.038879 5302.0 69.034172 3782.0 69.588493 5408.0 74.212158 3439.0 75.044228 3936.0 75.83709 3420.0 79.054527 49081.0 81.033821 7240.0 81.070084 36974.0 82.403648 4981.0 95.048813 4976.0 96.056862 9030.0 99.9226 4220.0 107.049103 4555.0 108.056908 9334.0 109.064423 50683.0 111.08033 21229.0 113.023216 29238.0 113.059517 7271.0 122.036186 35030.0 124.051949 55587.0 128.046661 58817.0 136.218689 4649.0 137.022537 6244.0 139.075317 152933.0 139.08754 5579.0 141.018356 45965.0 143.070526 8354.0 151.03923 14183.0 152.04657 151667.0 155.035477 4073.0 156.041458 92465.0 157.987473 4837.0 171.064514 5548.0 180.041199 7348.0 184.036743 7067.0 185.081635 31020.0 194.35881 4997.0 195.065033 9251654.0 195.776367 4893.0 220.649551 4937.0 236.036682 7721.0 261.032166 206228.0 411.101105 82026.0 414.089111 9206.0 426.806488 5188.0 429.110626 8631689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107415 PEPMASS=427.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc(OC)c1OC INCHI=InChI=1S/C21H20N2O6S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20(24)23-21-22-14(11-30-21)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-11H,6-7H2,1-3H3,(H,22,23,24) INCHIAUX=OOKWNWMFBAPBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107415 SCANS=4981 73.966087 2600.0 104.300591 3336.0 112.985748 3147.0 114.496452 3336.0 136.240219 2556.0 142.992294 3789.0 159.699997 3036.0 162.99913 6007.0 180.989594 4411.0 192.989899 11681.0 203.999786 13820.0 216.865799 2951.0 221.056976 23899.0 232.031418 844439.0 233.038773 4776.0 235.073318 13034.0 239.405807 3667.0 292.982727 14512.0 310.43219 2862.0 320.979279 5167.0 340.983612 6173.0 342.980255 204990.0 362.986694 18540.0 366.981018 3913.0 371.071014 6948.0 383.073883 11143.0 384.04306 6299.0 386.97403 3144.0 397.049896 92199.0 399.065338 44294.0 406.978668 6234.0 411.067993 15915.0 412.073364 78461.0 426.985748 94057.0 427.097198 2242719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107416 PEPMASS=451.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc(OC)c1OC INCHI=InChI=1S/C21H20N2O6S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20(24)23-21-22-14(11-30-21)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-11H,6-7H2,1-3H3,(H,22,23,24) INCHIAUX=OOKWNWMFBAPBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107416 SCANS=4982 50.77356 2457.0 54.971279 2768.0 56.282089 3162.0 73.959686 3975.0 77.089859 3314.0 82.402206 3355.0 132.073135 3174.0 451.092773 3319765.0 469.105011 5393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107417 PEPMASS=855.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc(OC)c1OC INCHI=InChI=1S/C21H20N2O6S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20(24)23-21-22-14(11-30-21)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-11H,6-7H2,1-3H3,(H,22,23,24) INCHIAUX=OOKWNWMFBAPBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107417 SCANS=4983 67.018303 3855.0 73.96212 4577.0 92.388496 5499.0 104.589157 3869.0 118.666969 3496.0 137.01886 3277.0 142.178192 3149.0 164.031082 4148.0 174.9561 16683.0 175.326736 3736.0 183.959961 4204.0 189.664246 3513.0 215.568726 3839.0 232.031677 15735.0 242.944031 6496.0 278.318085 3323.0 310.932617 4609.0 378.918976 7362.0 427.098083 56534.0 591.255127 3711.0 609.094543 4670.0 680.335693 3323.0 887.547424 3544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107418 PEPMASS=318.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(1E)-2-(4-ethoxyphenyl)-1-azavinyl (2Z)-3-phenylprop-2-enoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=NOC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-2-21-17-11-8-16(9-12-17)14-19-22-18(20)13-10-15-6-4-3-5-7-15/h3-14H,2H2,1H3/b13-10-,19-14+ INCHIAUX=JCUUFOJYTJIZBH-JWQZUCLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107418 SCANS=4984 64.016243 3758.0 68.285957 2336.0 73.372932 2476.0 82.406487 2655.0 120.044563 2843.0 148.075363 31754.0 169.026733 8101.0 170.033798 9761.0 170.057693 85596.0 171.041504 95685.0 171.064896 29105.0 211.083099 3072.0 212.067703 3359.0 212.090439 2606.0 244.945099 2377.0 318.10965 1164404.0 318.239288 21797.0 336.119934 5517.0 354.290863 2481.0 359.136871 35766.0 398.617126 2477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107419 PEPMASS=296.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(1E)-2-(4-ethoxyphenyl)-1-azavinyl (2Z)-3-phenylprop-2-enoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=NOC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-2-21-17-11-8-16(9-12-17)14-19-22-18(20)13-10-15-6-4-3-5-7-15/h3-14H,2H2,1H3/b13-10-,19-14+ INCHIAUX=JCUUFOJYTJIZBH-JWQZUCLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107419 SCANS=4985 51.380859 2616.0 52.523602 2750.0 53.039139 33059.0 56.639622 2612.0 65.038986 62132.0 66.750351 2635.0 69.033813 11534.0 71.013206 4748.0 81.033783 4067.0 82.405952 3919.0 83.012863 18143.0 88.948013 2397.0 91.054398 87645.0 91.198502 2696.0 91.579109 2666.0 92.025192 3977.0 92.04982 9652.0 92.387718 2953.0 93.033157 3188.0 93.069969 5063.0 95.049301 13048.0 97.028381 16331.0 103.05423 75814.0 103.231354 2802.0 109.028633 3144.0 111.043869 12474.0 120.04438 492183.0 121.040001 6235.0 121.064758 14664.0 125.023247 6124.0 131.049118 366590.0 139.075333 121774.0 139.087509 4003.0 148.075607 3257826.0 149.05928 41585.0 149.070999 101540.0 189.102554 2581.0 194.871307 2777.0 211.535233 2773.0 252.138809 3035.0 268.085907 3279.0 268.254578 2693.0 296.118195 19279.0 304.207397 3345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107420 PEPMASS=244.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2 INCHI=InChI=1S/C14H13NO3/c16-13(17)8-15-12-7-2-1-4-10(12)9-5-3-6-11(9)14(15)18/h1-2,4,7H,3,5-6,8H2,(H,16,17) INCHIAUX=WUWDCYBBYOWOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107420 SCANS=4986 68.279869 2590.0 73.204483 2787.0 74.626617 2598.0 104.301147 3866.0 118.672508 3594.0 120.415527 2741.0 123.355713 2563.0 168.080856 18754.0 170.096436 330263.0 186.091339 267738.0 198.09137 1727631.0 220.905807 4378.0 226.086166 1191707.0 239.117554 27726.0 244.096756 2821533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107421 PEPMASS=242.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2 INCHI=InChI=1S/C14H13NO3/c16-13(17)8-15-12-7-2-1-4-10(12)9-5-3-6-11(9)14(15)18/h1-2,4,7H,3,5-6,8H2,(H,16,17) INCHIAUX=WUWDCYBBYOWOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107421 SCANS=4987 62.242371 2302.0 62.970821 2833.0 68.613564 2529.0 75.382637 2594.0 92.40435 3202.0 104.316383 3869.0 135.04512 80222.0 135.056137 4775.0 136.048477 86323.0 142.066116 137779.0 154.065659 6254.0 156.081665 29260.0 168.081741 61631.0 170.061493 11171.0 170.097443 2734.0 172.076355 31011.0 182.06073 24009.0 183.072296 2957.0 184.076843 542883.0 185.911407 3453.0 186.092117 4875.0 189.43837 3106.0 196.077942 4373.0 197.900055 3112.0 198.09259 3850839.0 200.071716 489035.0 210.208176 3148.0 212.071594 53413.0 216.101883 3211.0 242.082458 611623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107422 PEPMASS=266.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2 INCHI=InChI=1S/C14H13NO3/c16-13(17)8-15-12-7-2-1-4-10(12)9-5-3-6-11(9)14(15)18/h1-2,4,7H,3,5-6,8H2,(H,16,17) INCHIAUX=WUWDCYBBYOWOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107422 SCANS=4988 71.227997 2342.0 73.960373 2676.0 84.95974 6154.0 104.29393 3025.0 118.662842 3556.0 125.312027 2450.0 177.549744 2841.0 210.517899 12763.0 213.020233 2851.0 219.522354 15990.0 222.024551 2818.0 222.525375 3192.0 231.030884 4305.0 231.525986 2521.0 248.068161 77916.0 266.078491 2944385.0 284.089142 11528.0 284.121735 3631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107423 PEPMASS=485.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2 INCHI=InChI=1S/C14H13NO3/c16-13(17)8-15-12-7-2-1-4-10(12)9-5-3-6-11(9)14(15)18/h1-2,4,7H,3,5-6,8H2,(H,16,17) INCHIAUX=WUWDCYBBYOWOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107423 SCANS=4989 73.249702 2555.0 91.208328 2502.0 118.680069 2981.0 120.893066 2609.0 168.081436 2814.0 184.076569 16450.0 198.092468 110356.0 200.070694 21218.0 208.232681 9381.0 208.253143 4015.0 227.760971 2542.0 242.082275 340125.0 261.789429 2784.0 276.393799 3211.0 337.321838 2751.0 354.048981 2515.0 367.088898 2820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107424 PEPMASS=461.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-19-11-12-25(33-2)20(15-19)27-26-23(29-21-5-3-4-6-22(21)30-27)13-17(14-24(26)31)16-7-9-18(28)10-8-16/h3-12,15,17,27,29-30H,13-14H2,1-2H3 INCHIAUX=HHNXCEHQFRCPMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107424 SCANS=4990 62.945049 2645.0 71.53157 2634.0 133.075714 16337.0 157.075912 55140.0 165.009811 16069.0 183.091187 21109.0 185.070786 223644.0 211.086319 32651.0 255.068008 4754.0 287.082336 7224.0 297.075806 7496.0 323.094055 3568088.0 392.875 5353.0 461.161865 1163677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107425 PEPMASS=459.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-19-11-12-25(33-2)20(15-19)27-26-23(29-21-5-3-4-6-22(21)30-27)13-17(14-24(26)31)16-7-9-18(28)10-8-16/h3-12,15,17,27,29-30H,13-14H2,1-2H3 INCHIAUX=HHNXCEHQFRCPMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107425 SCANS=4991 63.95853 3391.0 67.920013 3532.0 68.283943 2664.0 69.942078 2693.0 75.202461 3180.0 82.413162 3049.0 94.34832 2637.0 111.000427 12143.0 112.985443 4268.0 117.045418 12080.0 121.028816 4621.0 123.044113 3089.0 131.061447 134149.0 143.061386 17920.0 145.04071 76587.0 154.991348 3430.0 157.998291 3422.0 162.997726 5380.0 163.051773 26441.0 167.060867 27207.0 174.954697 5172.0 176.047501 4486.0 200.994888 5347.0 253.053757 12278.0 261.103943 13833.0 264.045319 18018.0 265.054047 4583.0 267.069244 30391.0 270.982483 3204.0 273.0672 18790.0 277.053192 27053.0 279.11618 3469.0 282.079651 34432.0 283.086914 4427.0 288.089874 18963.0 289.095154 5405.0 290.061462 19565.0 290.097534 3179.0 290.987061 4590.0 291.069519 6401.0 295.065094 3893.0 297.102661 49359.0 299.084229 13743.0 301.098328 5184.0 303.06958 94702.0 303.108643 7511.0 304.981812 4954.0 305.091949 4202.0 307.064301 14510.0 308.071869 15547.0 314.105499 33078.0 315.115631 27211.0 320.046814 46596.0 321.080139 28922.0 322.885651 3828.0 324.99057 3419.0 329.130157 17711.0 334.06369 4702.0 354.97998 102578.0 372.987854 3649.0 374.985809 54133.0 377.088745 3922.0 393.079315 27658.0 394.087616 78838.0 394.993134 3533.0 397.112213 4780.0 407.097778 5522.0 408.1026 5918.0 409.111145 70214.0 411.0914 60575.0 412.09729 15079.0 418.975647 6864.0 425.107361 4443.0 426.114868 19319.0 427.120972 57242.0 438.983093 7379.0 439.121429 4782.0 441.137238 331430.0 458.998505 70590.0 459.148193 2664924.0 483.284088 3118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107426 PEPMASS=483.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-19-11-12-25(33-2)20(15-19)27-26-23(29-21-5-3-4-6-22(21)30-27)13-17(14-24(26)31)16-7-9-18(28)10-8-16/h3-12,15,17,27,29-30H,13-14H2,1-2H3 INCHIAUX=HHNXCEHQFRCPMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107426 SCANS=4992 50.381809 2652.0 57.43055 2900.0 61.97501 2680.0 82.394302 3296.0 104.279251 4287.0 151.546707 2858.0 159.381897 2596.0 173.610962 2818.0 254.235687 3164.0 278.970734 3075.0 332.068329 5136.0 345.076172 5990.0 351.075073 6160.0 375.909821 3240.0 429.134583 5085.0 468.12207 6896.0 469.123962 4633.0 483.144043 3391002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107427 PEPMASS=505.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-19-11-12-25(33-2)20(15-19)27-26-23(29-21-5-3-4-6-22(21)30-27)13-17(14-24(26)31)16-7-9-18(28)10-8-16/h3-12,15,17,27,29-30H,13-14H2,1-2H3 INCHIAUX=HHNXCEHQFRCPMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107427 SCANS=4993 66.7519 2457.0 92.389557 3319.0 104.299332 3042.0 130.436066 2463.0 131.807938 2242.0 131.906403 2404.0 136.227219 2692.0 164.92836 4196.0 183.119247 2525.0 208.310745 3454.0 208.329346 8462.0 242.94577 2803.0 243.024445 2631.0 340.984924 3950.0 364.820343 3004.0 368.890594 4310.0 459.148254 68111.0 504.984467 11822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107428 PEPMASS=423.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-5-(methylethyl)-1-(2-methylthioethyl)-4,6-dioxo- 1,2,3,5,3a,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O INCHI=InChI=1S/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27) INCHIAUX=XIJJZKASKOJNGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107428 SCANS=4994 56.04974 12272.0 60.335159 3436.0 61.011131 56749.0 63.706261 2882.0 67.054398 17510.0 68.04966 4081.0 71.382294 2993.0 73.957603 3398.0 82.065353 47994.0 92.049187 16343.0 92.384773 4318.0 95.048889 4547.0 100.03904 6542.0 102.037277 5458.0 103.053757 4303.0 104.293991 3509.0 110.059929 20726.0 120.044724 31454.0 131.049454 37405.0 137.059616 215702.0 138.054657 19145.0 140.052673 6105.0 152.070343 60565.0 153.053497 4731.0 153.065826 11937.0 159.043777 36655.0 163.075241 144694.0 164.034851 3306.0 164.070404 3710.0 168.047638 61281.0 168.833084 2800.0 169.096588 7033.0 180.101135 15868.0 181.096695 14726.0 182.043701 3241.0 183.04718 123678.0 188.070206 43123.0 189.054596 10857.0 189.075623 8062.0 190.085114 6232.0 191.069763 18601.0 195.112579 313162.0 205.096466 24740.0 216.101578 91105.0 218.116409 13626.0 234.076736 20679.0 236.074417 3488.0 243.115799 18120.0 244.096649 41406.0 264.10434 3834.0 272.09491 4212.0 276.122955 55902.0 281.094818 64200.0 281.870392 3068.0 282.080414 4631.0 287.101776 39807.0 299.105164 66714.0 299.140656 4326.0 303.169983 110452.0 303.208862 6401.0 329.148895 590974.0 351.173553 64619.0 375.152496 5687.0 377.152252 332310.0 379.166962 21587.0 423.157562 2750106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107429 PEPMASS=421.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-5-(methylethyl)-1-(2-methylthioethyl)-4,6-dioxo- 1,2,3,5,3a,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O INCHI=InChI=1S/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27) INCHIAUX=XIJJZKASKOJNGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107429 SCANS=4995 50.77462 2535.0 72.597321 2814.0 98.024857 13764.0 118.322006 2546.0 118.681923 2446.0 122.037453 4000.0 129.306168 2494.0 146.028 18971.0 146.938629 6222.0 148.256241 2379.0 174.055893 3177.0 175.063934 46102.0 189.05603 12256.0 190.087311 113672.0 190.92897 3949.0 193.098007 65450.0 225.707016 2849.0 226.091553 5332.0 234.077087 44127.0 238.090607 43528.0 241.10231 18757.0 259.086456 4065.0 274.108704 11016.0 276.124268 2709.0 280.869843 3812.0 282.080658 183993.0 309.441895 2642.0 329.150635 36378.0 352.85437 17299.0 377.153595 22204.0 421.143616 105503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107430 PEPMASS=445.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-5-(methylethyl)-1-(2-methylthioethyl)-4,6-dioxo- 1,2,3,5,3a,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O INCHI=InChI=1S/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27) INCHIAUX=XIJJZKASKOJNGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107430 SCANS=4996 58.241329 2769.0 61.011009 29472.0 62.616871 2961.0 66.744003 3762.0 83.057022 3419.0 83.063553 3070.0 92.380493 3684.0 95.060471 7663.0 113.295761 3317.0 115.332657 3234.0 140.049606 5680.0 143.063599 67268.0 159.04155 343564.0 176.070465 144831.0 184.039993 5324.0 185.110367 21552.0 192.045074 18448.0 199.036346 411980.0 207.092682 119236.0 211.283569 3033.0 214.083359 21951.0 217.048325 5479.0 218.117905 23666.0 225.102875 683753.0 240.071503 5829.0 240.099152 126142.0 258.076843 5243.0 258.109283 119860.0 262.087036 17414.0 265.097992 21021.0 273.0401 3728.0 277.099365 24084.0 277.82489 3038.0 295.109375 3708.0 298.104614 19054.0 306.076141 68955.0 314.081482 6196.0 314.874481 3005.0 321.086823 6104.0 325.152863 7170.0 353.146179 98933.0 360.183441 2954.0 373.155029 26414.0 383.140381 4068.0 397.133728 3806.0 399.130127 11390.0 401.150055 290947.0 423.156921 5380.0 427.128754 34404.0 430.116089 3771.0 439.131897 3339.0 445.139618 5298159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107431 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107431 SCANS=4997 55.693352 184840.0 61.01165 174175.0 63.03516 199046.0 66.723137 214087.0 72.531883 174127.0 104.254738 228298.0 121.738739 175964.0 130.065048 1474691.0 131.066956 196889.0 136.173721 253685.0 146.060181 2933387.0 174.055161 179724512.0 185.849762 192439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107432 PEPMASS=172.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107432 SCANS=4998 53.900459 20212.0 57.431641 22081.0 90.755257 21601.0 92.365967 32689.0 98.025162 22613.0 98.654167 22604.0 104.278816 29928.0 118.644623 26064.0 128.050583 18965590.0 144.045319 429390.0 146.061127 266694.0 172.040482 3196642.0 173.044113 24620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107433 PEPMASS=196.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107433 SCANS=4999 51.923771 5172.0 53.173389 4898.0 60.524811 4815.0 86.570183 5701.0 118.627312 6352.0 136.174469 5904.0 152.047256 2112545.0 164.191208 5573.0 170.057663 42253.0 173.007263 6026.0 173.022049 39492.0 176.354263 4983.0 178.02861 5608.0 182.122772 5727.0 183.910324 5278.0 196.037155 1436484.0 196.348236 5683.0 201.921967 5867.0 216.713486 5157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107434 PEPMASS=402.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[6-(methylsulfonyl)benzothiazol-2-yl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCc4ccccc4C3)sc2c1 INCHI=InChI=1S/C19H19N3O3S2/c1-27(24,25)15-6-7-16-17(10-15)26-19(20-16)21-18(23)12-22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10H,8-9,11-12H2,1H3,(H,20,21,23) INCHIAUX=VSZZYABXAZZKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107434 SCANS=5000 59.79763 2926.0 61.01358 3445.0 91.054268 7537.0 105.069771 7733.0 117.06974 33177.0 119.085442 31612.0 129.069321 11605.0 131.072525 22466.0 134.095901 4007.0 144.08046 19303.0 146.096191 5048230.0 174.091019 166614.0 174.104141 4205.0 209.984985 5442.0 226.811829 3420.0 229.00975 60794.0 241.011154 4659.0 269.003754 14676.0 284.293854 3645.0 323.109894 12735.0 402.093231 3957340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107435 PEPMASS=400.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[6-(methylsulfonyl)benzothiazol-2-yl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCc4ccccc4C3)sc2c1 INCHI=InChI=1S/C19H19N3O3S2/c1-27(24,25)15-6-7-16-17(10-15)26-19(20-16)21-18(23)12-22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10H,8-9,11-12H2,1H3,(H,20,21,23) INCHIAUX=VSZZYABXAZZKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107435 SCANS=5001 56.17038 3282.0 57.97514 6555.0 60.668789 2705.0 63.42725 2599.0 67.454399 2534.0 73.423599 3243.0 74.569893 3397.0 79.957008 6249.0 82.41716 3161.0 119.025108 3577.0 147.019073 4741.0 148.009735 6394.0 150.996933 6541.0 164.004944 7577.0 178.991379 21624.0 179.999344 18092.0 209.108627 12203.0 211.985855 5262.0 214.099442 4671.0 225.987442 119913.0 226.995438 2135837.0 296.017242 13934.0 321.095154 5879.0 324.080963 22977.0 353.084351 16848.0 385.055817 3645.0 397.993073 4518.0 400.079773 4510152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107436 PEPMASS=424.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[6-(methylsulfonyl)benzothiazol-2-yl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCc4ccccc4C3)sc2c1 INCHI=InChI=1S/C19H19N3O3S2/c1-27(24,25)15-6-7-16-17(10-15)26-19(20-16)21-18(23)12-22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10H,8-9,11-12H2,1H3,(H,20,21,23) INCHIAUX=VSZZYABXAZZKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107436 SCANS=5002 52.518681 2333.0 65.350723 2426.0 116.526787 2338.0 138.715607 2541.0 142.086029 2453.0 217.380493 2470.0 323.77597 2454.0 424.075073 457662.0 442.087433 5139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107437 PEPMASS=453.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-ylthio]methyl}hydroquinoli n-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(SCc2cc(O)nc3ccccc23)nnc1-c1cccc(Br)c1 INCHI=InChI=1S/C21H17BrN4OS/c1-2-10-26-20(14-6-5-7-16(22)11-14)24-25-21(26)28-13-15-12-19(27)23-18-9-4-3-8-17(15)18/h2-9,11-12H,1,10,13H2,(H,23,27) INCHIAUX=DCURNQBQRBZWTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107437 SCANS=5003 66.735817 4807.0 74.605293 3624.0 75.821548 3806.0 77.661774 4126.0 96.157707 3685.0 113.016632 5817.0 114.024673 3725.0 125.120087 3942.0 129.069534 4752.0 130.064941 272941.0 130.996231 4074.0 132.044174 17929.0 143.085388 4020.0 145.075745 6280.0 146.060043 32029.0 153.069443 5833.0 155.072067 5831.0 158.05986 418552.0 159.067642 476862.0 160.075333 21708.0 162.036896 7073.0 170.059143 18019.0 170.072571 8047.0 170.095917 97803.0 172.062393 37463.0 173.070709 44599.0 180.080597 115308.0 181.9599 6907.0 183.067612 99123.0 184.074478 93033.0 185.093872 12289.0 188.016098 36735.0 189.024033 118039.0 190.031738 1321429.0 192.047485 16540.0 196.075348 88277.0 197.083023 18161.0 198.090973 1211468.0 199.099075 150300.0 202.031555 34131.0 204.048218 4921.0 218.0634 14132.0 221.990067 4601.0 223.981293 97987.0 230.062927 286621.0 231.045685 17386.0 235.981277 51277.0 252.026382 3693.0 255.953308 73769.0 261.997864 32146.0 264.012451 1238747.0 276.012604 6620.0 279.953125 197332.0 280.973053 5375.0 293.968628 70814.0 294.976685 44579.0 295.986145 6608.0 326.966797 6696.0 341.138 5626.0 378.011139 7950.0 379.017548 104758.0 391.016754 16360.0 405.032257 4626.0 410.989868 81033.0 412.000092 16465.0 413.008942 12591.0 419.047943 111761.0 420.057739 19217.0 453.036896 9981897.0 455.548615 5986.0 467.461884 4310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107438 PEPMASS=451.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-ylthio]methyl}hydroquinoli n-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(SCc2cc(O)nc3ccccc23)nnc1-c1cccc(Br)c1 INCHI=InChI=1S/C21H17BrN4OS/c1-2-10-26-20(14-6-5-7-16(22)11-14)24-25-21(26)28-13-15-12-19(27)23-18-9-4-3-8-17(15)18/h2-9,11-12H,1,10,13H2,(H,23,27) INCHIAUX=DCURNQBQRBZWTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107438 SCANS=5004 78.91851 746308.0 81.045441 46205.0 91.967949 3420.0 92.383652 4851.0 101.498543 3374.0 104.296783 3338.0 109.190376 3801.0 113.923027 3743.0 150.146454 3187.0 157.053329 26719.0 158.060959 414945.0 160.021729 5736.0 188.017426 215729.0 188.036667 6942.0 189.043106 45730.0 221.966873 22318.0 229.032806 4107.0 237.961929 6156.0 248.741135 3245.0 252.93129 982748.0 253.939026 1146913.0 265.93927 27686.0 268.925964 25366.0 277.93808 8286.0 293.970306 1000037.0 310.27536 3086.0 377.003723 15497.0 378.012787 18211.0 379.017639 25449.0 408.975983 20654.0 409.982056 27965.0 410.989044 4700.0 417.03363 5111.0 451.023163 4765907.0 506.983887 3540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107439 PEPMASS=475.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-ylthio]methyl}hydroquinoli n-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(SCc2cc(O)nc3ccccc23)nnc1-c1cccc(Br)c1 INCHI=InChI=1S/C21H17BrN4OS/c1-2-10-26-20(14-6-5-7-16(22)11-14)24-25-21(26)28-13-15-12-19(27)23-18-9-4-3-8-17(15)18/h2-9,11-12H,1,10,13H2,(H,23,27) INCHIAUX=DCURNQBQRBZWTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107439 SCANS=5005 52.892052 2820.0 65.85376 3332.0 65.894859 3213.0 68.022583 3125.0 136.21698 3339.0 144.410919 3712.0 181.049454 150797.0 197.930603 3454.0 198.0896 3260.0 209.397064 6563.0 212.013672 69573.0 212.034317 4237.0 225.777664 3013.0 285.995239 34202.0 301.93512 98604.0 315.949951 21138.0 316.790466 4017.0 316.957764 50717.0 348.949768 25283.0 472.300995 4654.0 472.368652 6683.0 474.510498 107243.0 475.018799 7456784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107440 PEPMASS=394.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl]-1,2,3,4-tetrahydroisoqu inoline CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H21N3O4S2/c1-19(2)26(23,24)18-16-7-9-17(10-8-16)25(21,22)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3 INCHIAUX=MWZRJINWYQTYDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107440 SCANS=5006 60.957691 3422.0 63.961849 5391.0 64.96981 6385.0 66.746674 4324.0 79.957176 120690.0 80.964577 6420.0 92.050377 4892.0 94.024017 4268.0 94.029846 80487.0 96.003838 2949.0 96.00914 57368.0 97.403214 3312.0 107.037804 34962.0 108.01255 73538.0 121.016876 5389.0 122.024963 649842.0 138.002213 19621.0 153.996933 20324.0 155.004837 34174.0 157.990799 4647.0 198.050095 15293.0 199.054382 23572.0 201.033951 42695.0 214.042145 256682.0 262.008606 28783.0 263.016327 20234.0 286.078491 1637814.0 287.085724 32883.0 350.039246 5431.0 351.048431 4047.0 392.044403 14425.0 392.09726 4113.0 394.090576 9238148.0 396.147644 8257.0 427.806976 4193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107441 PEPMASS=396.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl]-1,2,3,4-tetrahydroisoqu inoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H21N3O4S2/c1-19(2)26(23,24)18-16-7-9-17(10-8-16)25(21,22)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3 INCHIAUX=MWZRJINWYQTYDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107441 SCANS=5007 73.947273 3953.0 76.301964 3445.0 80.049629 6785.0 81.05764 20627.0 82.065376 13614.0 90.034058 58957.0 91.041809 31309.0 92.016739 219751.0 92.049767 15211.0 92.367729 4839.0 94.065033 26265.0 95.036598 14837.0 96.044487 7915.0 104.277962 3909.0 105.070061 53540.0 108.011482 1266239.0 108.04422 33389.0 108.080803 19961.0 110.060257 21655.0 117.057838 4233.0 117.070091 5982.0 118.06459 5422.0 120.0681 7308.0 122.023216 13209.0 124.039284 4765.0 126.022583 4567.0 130.065369 23924.0 132.080917 1348092.0 133.088715 56393.0 134.096542 1560262.0 135.091629 65087.0 153.996445 4253.0 156.011826 20493.0 168.011475 13271.0 182.002228 6672.0 196.043015 5354.0 196.111786 5452.0 199.054214 13636.0 210.468155 6278.0 213.069107 39573.0 215.048584 542383.0 217.06456 16602.0 217.957855 113891.0 220.617355 3681.0 223.122986 109560.0 227.059723 60638.0 263.015442 1734968.0 264.006744 3800.0 285.727356 3342.0 287.0867 5726.0 288.095154 7104.0 322.021484 37862.0 351.046661 1449819.0 379.777985 3398.0 396.104645 3184762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107442 PEPMASS=791.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl]-1,2,3,4-tetrahydroisoqu inoline CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H21N3O4S2/c1-19(2)26(23,24)18-16-7-9-17(10-8-16)25(21,22)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3 INCHIAUX=MWZRJINWYQTYDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107442 SCANS=5008 67.661179 3859.0 73.953102 6520.0 90.033783 7994.0 92.016571 44321.0 105.069717 18156.0 108.011391 272127.0 108.044228 4939.0 118.64856 4181.0 130.38707 4729.0 132.080826 363342.0 133.088333 19732.0 134.096481 400141.0 135.091736 20190.0 202.313614 3433.0 208.701691 7791.0 208.721039 4765.0 213.069595 6455.0 215.048538 216842.0 217.95694 31495.0 227.059753 29868.0 263.015259 446099.0 287.083344 5469.0 288.09375 6839.0 322.019775 16570.0 351.0466 361689.0 396.104523 2911235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107443 PEPMASS=789.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl]-1,2,3,4-tetrahydroisoqu inoline CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H21N3O4S2/c1-19(2)26(23,24)18-16-7-9-17(10-8-16)25(21,22)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3 INCHIAUX=MWZRJINWYQTYDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107443 SCANS=5009 66.746307 3085.0 97.78109 2967.0 122.025002 6705.0 136.214737 3012.0 140.189087 3357.0 157.978516 3343.0 176.031708 4267.0 208.701736 8789.0 214.04216 3635.0 265.314453 3635.0 286.0784 19997.0 365.148254 3618.0 394.09024 217587.0 394.148499 7034.0 568.986328 3674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107444 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=emodin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 INCHIAUX=RHMXXJGYXNZAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107444 SCANS=5010 64.839882 1987.0 73.961128 2468.0 77.809998 2393.0 92.387772 3286.0 95.791367 2240.0 118.666672 3099.0 132.979538 3448.0 149.065887 2714.0 172.886429 5050.0 186.967682 2451.0 200.881302 34384.0 201.149292 3801.0 225.056824 33839.0 241.049622 9054.0 269.046021 1038606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107445 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=emodin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 INCHIAUX=RHMXXJGYXNZAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107445 SCANS=5011 72.408783 2168.0 73.975723 2080.0 104.644676 2330.0 173.045685 2598.0 183.212341 2621.0 200.880997 12813.0 225.055695 2964.0 269.045502 177184.0 269.175659 2669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107446 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=emodin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 INCHIAUX=RHMXXJGYXNZAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107446 SCANS=5012 52.141281 2448.0 95.012917 21077.0 104.30159 3447.0 109.259338 2578.0 118.672577 3176.0 173.059677 16059.0 197.059265 23780.0 201.054123 89316.0 203.034332 4517.0 203.071014 5192.0 225.053497 21722.0 229.049255 235628.0 243.064087 6265.0 253.048523 3756.0 269.905426 3519.0 271.059753 3324462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107447 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=emodin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 INCHIAUX=RHMXXJGYXNZAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107447 SCANS=5013 77.725594 2351.0 92.377792 2646.0 95.01252 14615.0 104.271446 2813.0 114.975594 2422.0 118.636253 3368.0 120.181992 2614.0 129.962357 2571.0 197.059128 14822.0 201.054245 59169.0 203.034119 3448.0 203.070648 4158.0 225.053467 13820.0 229.04921 154551.0 243.064529 3395.0 253.048721 3393.0 271.059631 2700922.0 271.317657 19336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107448 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Acetosyringone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)cc(OC)c1O INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 INCHIAUX=OJOBTAOGJIWAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107448 SCANS=5014 50.384079 2046.0 61.249519 2501.0 66.737511 2236.0 68.619347 2261.0 70.077637 2349.0 71.862793 2144.0 81.070343 2393.0 95.049149 12892.0 113.963898 3073.0 118.643929 3411.0 119.943283 3352.0 123.044144 74302.0 126.96489 4741.0 137.060883 3213.0 137.095459 2654.0 139.034363 3035.0 140.046814 463637.0 150.961273 3928.0 154.56955 2217.0 155.070251 1358963.0 155.973938 4824.0 173.080765 57653.0 173.978317 3888.0 182.052414 2559.0 191.989807 2479.0 196.097015 3163.0 197.08075 505732.0 209.842438 2822.0 216.79454 2305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107449 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Acetosyringone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)cc(OC)c1O INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 INCHIAUX=OJOBTAOGJIWAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107449 SCANS=5015 54.87677 2850.0 61.011169 10867.0 66.726051 2952.0 71.92981 3179.0 72.937477 3516.0 79.021553 4769.0 84.959747 2897.0 89.940117 12779.0 90.947746 18273.0 91.948433 3034.0 95.049332 14917.0 107.950363 9324.0 109.064857 2975.0 118.924179 3837.0 118.942551 5076.0 119.925362 2502.0 121.975769 2188.0 123.043983 81128.0 125.960983 9487.0 134.955597 8966.0 136.953308 4221.0 137.060135 2553.0 140.046844 525807.0 141.807327 2691.0 150.95079 17731.0 150.963074 2521.0 151.63942 2862.0 152.966888 4049.0 155.070282 1618170.0 155.974365 3022.0 157.011169 2671.0 157.743271 2944.0 165.049332 2419.0 168.961868 4286.0 168.991302 2934.0 173.065079 4705.0 173.080811 85598.0 178.946411 20158.0 179.071335 3165.0 185.963333 3420.0 187.001968 3583.0 196.433929 2809.0 196.956314 19409.0 197.08078 574215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107450 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Acetosyringone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)cc(OC)c1O INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 INCHIAUX=OJOBTAOGJIWAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107450 SCANS=5016 57.730511 1867.0 58.41708 1857.0 73.96331 2839.0 79.228149 2434.0 87.135193 1979.0 91.921677 2235.0 92.929123 17050.0 128.64502 2200.0 130.992508 49721.0 137.024277 4371.0 139.642776 2039.0 148.788834 2301.0 155.156601 2468.0 165.019348 150583.0 176.895203 14119.0 180.042908 621080.0 185.416702 2371.0 194.906296 29945.0 194.986877 3534.0 195.066315 244776.0 207.929794 2213.0 209.040466 3941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107451 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Acetosyringone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)cc(OC)c1O INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 INCHIAUX=OJOBTAOGJIWAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107451 SCANS=5017 52.98568 1931.0 54.403439 2151.0 66.525146 2104.0 74.973991 2191.0 92.928688 10474.0 130.99295 2232.0 132.16246 2047.0 134.92012 2372.0 150.915131 4716.0 165.018951 79822.0 168.925217 2685.0 176.895172 9237.0 176.929001 2390.0 180.042557 381470.0 194.905167 30220.0 195.065979 131567.0 195.082367 1951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107452 PEPMASS=405.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-(2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxohydropyridino[2,3-b]pyridi ne-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(Cl)c(F)cc2c1=O INCHI=InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3 INCHIAUX=JLSXYCZRMYCIMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107452 SCANS=5018 66.748039 4568.0 80.947662 3524.0 81.166451 2778.0 82.406578 3554.0 92.387642 3317.0 96.342201 2997.0 98.604691 2575.0 116.255341 3206.0 151.217972 2938.0 181.545944 3485.0 209.547119 2920.0 345.201447 6264.0 361.053162 3299.0 376.98877 15587.0 405.021088 4651424.0 423.031342 12073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107453 PEPMASS=383.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-(2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxohydropyridino[2,3-b]pyridi ne-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(Cl)c(F)cc2c1=O INCHI=InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3 INCHIAUX=JLSXYCZRMYCIMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107453 SCANS=5019 51.919621 2991.0 65.544151 3263.0 73.962997 3580.0 80.784119 3607.0 93.003098 3834.0 106.590446 3274.0 136.227798 3678.0 163.194702 4103.0 210.106796 6673.0 253.996201 7349.0 281.009247 13159.0 293.006287 24179.0 309.002411 116888.0 310.013275 7028.0 336.996826 477958.0 355.007996 9009049.0 356.76535 5263.0 357.012024 22523.0 378.025513 54534.0 383.039154 5293558.0 397.059265 5570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107454 PEPMASS=234.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[4-(tert-butyl)phenyl]carbonylamino}acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16) INCHIAUX=DGHGSRKOCYEOSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107454 SCANS=5020 54.92786 2517.0 82.411827 3975.0 101.9245 4780.0 108.021477 14371.0 109.779503 2579.0 118.675728 3640.0 158.000122 2919.0 160.088226 2175.0 188.108368 14181.0 190.123718 790127.0 218.796432 2389.0 220.097473 5692.0 234.113678 2618646.0 235.055679 3277.0 324.125977 2608.0 366.295197 3532.0 382.864044 2644.0 403.723846 2519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107455 PEPMASS=236.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[4-(tert-butyl)phenyl]carbonylamino}acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16) INCHIAUX=DGHGSRKOCYEOSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107455 SCANS=5021 53.414211 2482.0 56.895031 2524.0 70.363777 2658.0 71.445343 2542.0 82.620567 2666.0 91.054398 5820.0 105.069923 10622.0 139.419647 3024.0 143.35643 3483.0 146.072372 27095.0 151.112427 3673.0 160.569656 4684.0 161.095886 7071063.0 212.948868 2748.0 218.118118 4901.0 236.127884 159645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107456 PEPMASS=469.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[4-(tert-butyl)phenyl]carbonylamino}acetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16) INCHIAUX=DGHGSRKOCYEOSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107456 SCANS=5022 90.304413 2809.0 94.218117 2675.0 107.653236 2640.0 120.867767 2715.0 126.430153 2727.0 157.990768 3569.0 165.813217 2738.0 190.123901 134180.0 230.411499 2399.0 234.1138 1144182.0 243.179016 2572.0 270.725739 2601.0 286.434631 2766.0 306.940277 2514.0 468.987213 3989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107457 PEPMASS=258.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[4-(tert-butyl)phenyl]carbonylamino}acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16) INCHIAUX=DGHGSRKOCYEOSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107457 SCANS=5023 51.681141 2056.0 52.826069 2121.0 68.763351 2360.0 72.971077 2367.0 81.445061 2765.0 95.626091 2322.0 104.291168 2357.0 136.22229 2499.0 176.25209 2160.0 179.339417 2209.0 200.089005 2014.0 241.140045 2702.0 256.655243 2477.0 258.109528 1246096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107458 PEPMASS=416.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)OCCC(C)C)c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H29NO6/c1-15(2)11-12-30-23(26)20(16-9-7-6-8-10-16)24-22(25)17-13-18(27-3)21(29-5)19(14-17)28-4/h6-10,13-15,20H,11-12H2,1-5H3,(H,24,25) INCHIAUX=HCYOVKGEOKOZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107458 SCANS=5024 51.709728 3433.0 53.039059 3888.0 65.511803 3174.0 69.070282 5262.0 79.054482 23816.0 81.033829 5963.0 81.069977 12524.0 87.817436 3093.0 91.15004 2884.0 92.384216 3402.0 96.056763 4859.0 104.295631 4021.0 109.06488 18944.0 111.080887 4996.0 113.023201 12425.0 122.036453 7191.0 124.051781 20079.0 127.038879 3142.0 128.046783 20349.0 135.505905 3337.0 139.075226 77025.0 141.018433 21540.0 143.070404 4369.0 151.038879 5350.0 152.046478 76225.0 156.041229 36673.0 167.069962 3032.0 180.042862 2864.0 184.037582 3864.0 185.081085 12405.0 194.361679 2755.0 195.06514 5340082.0 195.774124 3366.0 208.465271 6533.0 283.096893 18638.0 300.122498 103924.0 323.213959 3096.0 328.117188 164604.0 346.125366 4493.0 359.027588 3305.0 416.206116 553394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107459 PEPMASS=438.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)OCCC(C)C)c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H29NO6/c1-15(2)11-12-30-23(26)20(16-9-7-6-8-10-16)24-22(25)17-13-18(27-3)21(29-5)19(14-17)28-4/h6-10,13-15,20H,11-12H2,1-5H3,(H,24,25) INCHIAUX=HCYOVKGEOKOZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107459 SCANS=5025 63.791618 2795.0 66.743202 2925.0 78.839813 2994.0 112.300484 2806.0 130.029099 3033.0 175.400024 3099.0 234.073181 13172.0 368.109344 66012.0 388.047668 4186.0 423.166901 4447.0 435.828064 4956.0 438.188232 5168498.0 440.566681 4640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107460 PEPMASS=777.694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Thyroxine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) INCHIAUX=XUIIKFGFIJCVMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107460 SCANS=5026 65.03933 6087.0 74.023888 57656.0 74.096619 6620.0 80.050148 7355.0 90.04644 6502.0 92.026176 7958.0 92.388252 6620.0 104.049316 88145.0 105.033508 10257.0 105.057388 33237.0 112.523529 5826.0 117.057198 558975.0 118.064957 234131.0 132.044037 43840.0 141.069901 39953.0 153.06897 7513.0 154.065109 8092.0 155.049072 36053.0 160.014954 9840.0 167.072479 12463.0 168.056747 12709.0 168.08075 74199.0 169.064697 171436.0 179.048996 77565.0 181.064499 126307.0 182.036194 30616.0 182.060394 6528.0 183.04422 32643.0 187.039658 6798.0 195.067581 22667.0 196.053055 27184.0 196.075455 333637.0 197.059616 640851.0 198.031235 9043.0 198.066757 8035.0 203.943573 12028.0 206.059219 11151.0 207.044037 199041.0 207.067657 24117.0 208.051727 10340.0 209.061264 55456.0 211.0383 29623.0 211.061325 8657.0 216.950684 419905.0 217.922165 37015.0 219.938599 25112.0 222.054794 9412.0 223.062622 1064346.0 224.070343 503998.0 225.054413 88072.0 230.003052 5873.0 231.938553 33133.0 232.945648 470755.0 233.915619 10594.0 235.039581 10385.0 238.049362 7678.0 239.056213 43408.0 242.953888 136400.0 243.937378 9851.0 243.960953 66360.0 244.969574 23155.0 245.940964 47106.0 253.049133 195023.0 257.940552 7395.0 259.956421 721300.0 263.928833 9518.0 272.939087 7256.0 276.959076 26061.0 280.948059 6797.0 287.927399 25334.0 294.961945 30682.0 295.968842 59153.0 305.952911 33922.0 306.962341 13160.0 308.940369 24335.0 309.948059 757008.0 312.939178 6475.0 320.94046 6965.0 321.975403 10124.0 322.955414 1097024.0 323.963684 2847398.0 324.93454 55413.0 332.827911 14337.0 333.945709 140777.0 334.954956 36022.0 335.96344 226747.0 336.935242 291899.0 337.942993 444439.0 338.947784 7877.0 344.825165 7942.0 345.833771 327079.0 349.967163 837927.0 350.976044 2229498.0 351.958313 385056.0 352.007568 12535.0 353.940369 6790.0 358.842346 121052.0 360.821167 152525.0 361.942596 49461.0 362.951019 56243.0 370.866425 58958.0 378.946136 136949.0 378.996124 8768.0 379.953491 897250.0 385.855896 29076.0 386.839264 32101.0 414.83197 33242.0 421.86615 12338.0 432.857269 79584.0 435.844788 10553.0 448.852142 384971.0 449.862396 45422.0 450.867981 562565.0 460.85379 65750.0 461.859619 57665.0 464.847504 137588.0 475.868683 11988.0 476.87027 213201.0 477.88031 121341.0 478.863617 144517.0 488.847961 165035.0 506.859833 59871.0 563.756531 31026.0 574.747314 8012.0 576.764771 413025.0 577.771423 110144.0 587.755737 50511.0 588.766296 29941.0 591.752197 113875.0 603.775391 55861.0 604.667358 9827.0 604.783142 709205.0 633.762085 1608962.0 650.795532 25968.0 718.656006 236482.0 731.687805 9021904.0 760.665894 374535.0 772.100037 8540.0 772.709167 50592.0 777.693115 9670439.0 795.700256 20963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107461 PEPMASS=775.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Thyroxine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) INCHIAUX=XUIIKFGFIJCVMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107461 SCANS=5027 69.461807 4261.0 72.008858 189185.0 95.386887 4272.0 118.678642 6331.0 126.905006 8733080.0 127.008614 5797.0 190.844131 4835.0 191.318497 4359.0 210.018082 11619.0 220.694687 4429.0 226.251907 5666.0 253.809143 29758.0 254.818512 7637.0 301.271484 4716.0 359.815399 51106.0 461.862091 7871.0 475.864532 28033.0 476.874268 70657.0 574.751038 296507.0 575.760742 7687.0 588.766724 78309.0 603.777954 668446.0 619.769897 22189.0 631.745728 25408.0 648.77533 86412.0 702.667786 50885.0 730.658447 7258.0 758.654236 214970.0 775.681152 2983308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107462 PEPMASS=821.685 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Thyroxine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) INCHIAUX=XUIIKFGFIJCVMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107462 SCANS=5028 66.940826 3296.0 72.473709 3394.0 82.418854 4298.0 96.357231 2998.0 118.686203 4170.0 126.904694 12874.0 142.248459 3176.0 162.613678 3413.0 477.369965 4508.0 775.681091 4744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107463 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(3-methylphenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(C)c1 INCHI=InChI=1S/C12H15NO3/c1-3-16-11(14)8-13-12(15)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=DKGJZABVHWZXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107463 SCANS=5029 59.8993 2636.0 65.038918 41780.0 67.054764 20445.0 77.681976 2962.0 91.054153 76368.0 91.060097 3581.0 109.064842 39443.0 118.647583 3441.0 119.049118 6723632.0 119.386307 4793.0 132.080872 11201.0 148.062653 6283.0 148.075592 121083.0 153.978989 3399.0 164.136322 3258.0 166.085587 2868.0 176.070404 349996.0 198.977448 3837.0 202.33754 3052.0 204.10173 29779.0 222.112137 143075.0 222.147125 4141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107464 PEPMASS=244.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(3-methylphenyl)carbonylamino]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(C)c1 INCHI=InChI=1S/C12H15NO3/c1-3-16-11(14)8-13-12(15)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=DKGJZABVHWZXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107464 SCANS=5030 51.479519 2145.0 74.599693 2433.0 86.476051 2352.0 92.370148 3192.0 103.888397 2252.0 107.966614 4550.0 118.646713 3154.0 211.614273 3531.0 226.138992 2686.0 244.094055 1238185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107465 PEPMASS=228.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-chlorophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C10H10ClNO3/c1-15-9(13)6-12-10(14)7-3-2-4-8(11)5-7/h2-5H,6H2,1H3,(H,12,14) INCHIAUX=DQTCDUUSFLMZQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107465 SCANS=5031 51.023441 5780.0 52.55056 2462.0 54.792839 2804.0 55.934811 3205.0 56.051609 2752.0 66.735901 2299.0 73.945267 4261.0 82.389389 3528.0 86.99971 20426.0 102.084106 3165.0 104.271606 3377.0 105.934174 4202.0 110.999809 14288.0 125.015213 11594.0 128.950851 13955.0 129.009323 3696.0 135.944824 2965.0 138.994446 3819038.0 146.960907 3777.0 152.025818 6140.0 157.005554 19236.0 163.939957 33534.0 168.020889 446389.0 181.950439 19961.0 182.036362 29757.0 186.031082 26203.0 186.956345 24480.0 196.015762 467893.0 210.031052 67427.0 228.016556 5301.0 228.041702 134369.0 228.231949 95884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107466 PEPMASS=250.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-chlorophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C10H10ClNO3/c1-15-9(13)6-12-10(14)7-3-2-4-8(11)5-7/h2-5H,6H2,1H3,(H,12,14) INCHIAUX=DQTCDUUSFLMZQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107466 SCANS=5032 54.991001 2638.0 55.018101 2244.0 55.50317 1986.0 79.026802 2597.0 86.256111 1917.0 92.367996 2551.0 138.994736 3083.0 203.939865 3055.0 208.942825 4147.0 226.923141 17151.0 226.953537 11602.0 227.639908 2806.0 249.939133 2637.0 250.023544 120127.0 256.338043 2475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107467 PEPMASS=401.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-{[(adamantanylmethyl)methylamino]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N(C)CC34CC5CC(CC(C5)C3)C4)cc12 INCHI=InChI=1S/C22H28N2O3S/c1-14-5-21(25)23-20-4-3-18(9-19(14)20)28(26,27)24(2)13-22-10-15-6-16(11-22)8-17(7-15)12-22/h3-5,9,15-17H,6-8,10-13H2,1-2H3,(H,23,25) INCHIAUX=FCUROAUACPVVLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107467 SCANS=5033 60.483829 2906.0 63.53101 2479.0 66.736328 2903.0 74.874588 3031.0 81.37915 2534.0 87.984779 2853.0 92.367233 3468.0 100.390106 2457.0 110.472908 3130.0 135.768768 3192.0 143.377716 2973.0 149.133179 21873.0 160.075409 28478.0 169.808365 2661.0 175.061874 2893.0 176.070328 57184.0 178.15892 153292.0 180.567535 3051.0 185.370453 3838.0 191.057785 35765.0 213.789032 2684.0 224.03775 21949.0 253.063431 25098.0 401.189056 4203436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107468 PEPMASS=399.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-{[(adamantanylmethyl)methylamino]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N(C)CC34CC5CC(CC(C5)C3)C4)cc12 INCHI=InChI=1S/C22H28N2O3S/c1-14-5-21(25)23-20-4-3-18(9-19(14)20)28(26,27)24(2)13-22-10-15-6-16(11-22)8-17(7-15)12-22/h3-5,9,15-17H,6-8,10-13H2,1-2H3,(H,23,25) INCHIAUX=FCUROAUACPVVLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107468 SCANS=5034 56.498241 2537.0 56.589569 2565.0 79.957222 56872.0 92.403328 2821.0 92.995506 4195.0 104.276062 2943.0 130.992294 5875.0 160.040359 120141.0 161.047333 5052.0 173.048065 208588.0 188.034454 2724.0 208.984283 6719.0 209.025909 8553.0 221.014969 21016.0 222.02243 6377.0 228.990341 4935.0 246.982086 11537.0 266.985565 5866.0 282.981476 4517.0 304.980682 4593.0 332.977203 11804.0 378.978516 41534.0 398.984344 113447.0 399.174683 2963505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107469 PEPMASS=285.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-6-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(O)cc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-8-12(18)5-6-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=AXTXAKVFCNXMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107469 SCANS=5035 62.474892 2763.0 70.924728 2530.0 73.956223 2893.0 80.119881 2774.0 87.89183 2551.0 103.444138 2580.0 131.427292 2934.0 133.248016 2594.0 148.956329 10751.0 150.675537 2695.0 160.016434 125792.0 161.449982 2597.0 207.596008 18445.0 215.390625 2841.0 225.069565 3510.0 229.041275 5230.0 241.042282 212890.0 243.020615 9890.0 244.985016 3538.0 247.039383 2655.0 249.05542 15570.0 256.029327 4617.0 257.037506 69988.0 257.068237 3604.0 264.989471 5827.0 270.008636 477606.0 283.016052 5505.0 284.024475 16587.0 285.032196 3849687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107470 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-6-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(O)cc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-8-12(18)5-6-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=AXTXAKVFCNXMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107470 SCANS=5036 55.243431 2458.0 63.467312 2457.0 64.022659 2352.0 67.620781 2578.0 75.840347 2254.0 82.522331 2366.0 93.062233 2913.0 119.048569 12473.0 131.048462 4814.0 137.014709 20185.0 147.043625 5715.0 161.671631 2774.0 165.009918 4765.0 167.085159 17580.0 195.079971 39329.0 196.087799 35522.0 207.080246 4156.0 208.087128 24130.0 222.897919 4873.0 223.074982 6449.0 224.082718 154414.0 231.056503 64808.0 240.909424 5817.0 241.039963 3669.0 251.070068 10592.0 259.049683 20078.0 283.530029 3145.0 285.790039 3914.0 286.037018 4884.0 287.046173 4429989.0 288.309418 6087.0 295.935577 2837.0 489.085205 2778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107471 PEPMASS=331.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-6-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(O)cc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-8-12(18)5-6-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=AXTXAKVFCNXMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107471 SCANS=5037 57.382099 1988.0 59.802361 2195.0 92.387047 2114.0 92.929512 3096.0 118.662178 2397.0 130.992691 2717.0 136.221466 2600.0 148.921051 2511.0 160.016937 3371.0 180.989929 14966.0 185.118179 2187.0 218.987564 2402.0 241.042114 23202.0 257.037201 3552.0 270.008301 27281.0 285.032074 591350.0 313.237061 3186.0 330.979431 153492.0 331.248779 70191.0 352.309448 2245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107472 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-6-hydroxy-4-methylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(O)cc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-8-12(18)5-6-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=AXTXAKVFCNXMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107472 SCANS=5038 55.527111 2028.0 127.210457 2540.0 162.073578 2322.0 166.666367 2523.0 179.214783 2633.0 212.105087 3531.0 309.027924 509853.0 309.13092 11921.0 309.166382 9650.0 309.202789 11599.0 327.038422 5554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107473 PEPMASS=257.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO2/c16-13-7-3-2-6-11(13)12-9-10-5-1-4-8-14(10)18-15(12)17/h1-9H INCHIAUX=DOJRAGZSWYBHIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107473 SCANS=5039 75.969208 3068.0 78.540611 3102.0 87.343727 3279.0 92.378319 4192.0 104.286324 3361.0 107.085899 3121.0 120.248466 3115.0 135.080658 13469.0 141.069977 4768.0 157.972198 3490.0 165.06955 192776.0 166.077454 472788.0 176.061768 7049.0 177.069534 68916.0 178.077469 348471.0 183.080154 24631.0 193.077148 31226.0 194.072327 642137.0 201.046173 870854.0 208.364578 6844.0 213.046707 54221.0 221.059433 111660.0 222.066849 22421.0 229.04126 70645.0 254.830536 3304.0 256.027863 5581.0 257.035767 9661751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107474 PEPMASS=279.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO2/c16-13-7-3-2-6-11(13)12-9-10-5-1-4-8-14(10)18-15(12)17/h1-9H INCHIAUX=DOJRAGZSWYBHIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107474 SCANS=5040 51.125999 2386.0 51.810539 1955.0 53.32243 2033.0 54.78611 2206.0 73.945633 2707.0 80.948174 23415.0 118.637627 2404.0 125.943382 2339.0 130.396149 2283.0 149.023102 13886.0 248.625275 2175.0 279.017487 91584.0 279.121552 9425.0 279.157135 2389.0 279.19281 14421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107475 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=INDOLE-3-CARBOXALDEHYDE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H INCHIAUX=OLNJUISKUQQNIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107475 SCANS=5041 52.757629 2491.0 56.193272 2249.0 62.209572 2454.0 87.148087 2362.0 91.054321 156996.0 92.35936 3271.0 96.110123 2503.0 116.004913 4374.0 117.057327 43364.0 117.734131 3986.0 118.065086 4688513.0 118.397568 3829.0 122.019188 15296.0 123.022713 11730.0 138.866531 3223.0 146.060059 1681005.0 157.328354 2728.0 240.642975 2891.0 263.726959 2894.0 282.299011 2566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107476 PEPMASS=144.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=INDOLE-3-CARBOXALDEHYDE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H INCHIAUX=OLNJUISKUQQNIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107476 SCANS=5042 56.10759 2082.0 66.737862 2528.0 69.211113 2130.0 77.251556 1847.0 78.084709 1959.0 86.836342 2385.0 108.378563 1985.0 113.008957 1779.0 132.222809 1967.0 144.045517 328648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107477 PEPMASS=409.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 INCHI=InChI=1S/C22H17ClN2O4/c1-27-15-9-13(10-16(12-15)28-2)21(26)24-14-7-8-20-19(11-14)25-22(29-20)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26) INCHIAUX=ATIWXSVSVPMBDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107477 SCANS=5043 79.348877 2685.0 86.364792 2682.0 118.648232 3738.0 124.05162 5611.0 139.075455 25306.0 151.039047 238694.0 155.070206 16710.0 165.054703 189815.0 243.031815 5599.0 246.031647 42320.0 271.027191 19400.0 273.986053 4786.0 330.109863 11718.0 351.051605 4073.0 366.012421 4773.0 381.038971 3410.0 381.636475 2775.0 391.084442 3981.0 394.071594 16013.0 406.963501 4268.0 409.094574 4031952.0 411.243134 4196.0 450.987823 3199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107478 PEPMASS=407.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 INCHI=InChI=1S/C22H17ClN2O4/c1-27-15-9-13(10-16(12-15)28-2)21(26)24-14-7-8-20-19(11-14)25-22(29-20)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26) INCHIAUX=ATIWXSVSVPMBDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107478 SCANS=5044 67.018517 26117.0 68.997833 4117.0 84.597847 2884.0 92.383568 3605.0 95.013718 320876.0 96.992943 28013.0 110.000717 16642.0 111.009102 10748.0 121.078751 3522.0 123.008636 41248.0 125.024246 4097.0 126.153816 2989.0 137.060944 13794.0 138.032089 72848.0 139.003418 5734.0 192.989975 4708.0 208.983994 3649.0 220.98468 2611.0 242.985718 5653.0 243.033844 13188.0 254.986954 4793.0 269.012146 51724.0 270.981689 6132.0 342.979767 77560.0 350.350677 3293.0 366.980957 22139.0 386.975739 30322.0 391.049438 38811.0 392.057251 145273.0 407.08078 2621763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107479 PEPMASS=431.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 INCHI=InChI=1S/C22H17ClN2O4/c1-27-15-9-13(10-16(12-15)28-2)21(26)24-14-7-8-20-19(11-14)25-22(29-20)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26) INCHIAUX=ATIWXSVSVPMBDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107479 SCANS=5045 55.192822 2294.0 56.56599 2818.0 90.976807 38585.0 91.269707 2638.0 101.246941 2845.0 122.473038 2901.0 136.211716 3138.0 158.964325 23718.0 164.667725 2585.0 226.951324 67242.0 253.356155 2850.0 294.939667 4875.0 362.9245 3796.0 380.010223 4824.0 431.016052 44102.0 431.076324 1046253.0 431.510223 13351.0 449.087128 375288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107480 PEPMASS=453.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 INCHI=InChI=1S/C22H17ClN2O4/c1-27-15-9-13(10-16(12-15)28-2)21(26)24-14-7-8-20-19(11-14)25-22(29-20)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26) INCHIAUX=ATIWXSVSVPMBDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107480 SCANS=5046 66.751556 3133.0 92.392677 2951.0 95.013786 5103.0 112.985619 441934.0 136.225723 3376.0 137.819458 2650.0 154.974655 3190.0 157.990952 4378.0 180.973129 144015.0 180.990616 5900.0 213.550568 3262.0 248.960556 332056.0 250.300583 3011.0 266.350555 2744.0 269.014252 3368.0 316.947845 233854.0 366.978302 4938.0 384.936157 28383.0 392.055176 25625.0 407.080841 385826.0 432.976959 11555.0 452.983765 29230.0 642.913879 3208.0 645.365479 3005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107481 PEPMASS=398.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-methoxyphenyl)-11-(4-pyridyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1 -f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccncc2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-30-19-8-6-16(7-9-19)18-14-22-24(23(29)15-18)25(17-10-12-26-13-11-17)28-21-5-3-2-4-20(21)27-22/h2-13,18,25,27-28H,14-15H2,1H3 INCHIAUX=JPSRTIPVKBXNMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107481 SCANS=5047 80.049721 2079012.0 92.049423 26628.0 93.057243 9793.0 104.049347 5743.0 104.275558 5414.0 106.065117 5569.0 107.060303 180009.0 108.068123 470513.0 109.075439 5210.0 117.070061 5698.0 118.064743 6558.0 119.060127 35846.0 120.043663 6906.0 121.064781 157336.0 130.065201 46318.0 132.044388 85366.0 132.068726 7193.0 133.065964 27982.0 133.075836 684344.0 135.044235 6843.0 135.080551 30346.0 138.076172 4948.0 144.044067 6419.0 145.064606 7996.0 145.076248 4906.0 146.059982 28235.0 147.080536 47462.0 148.074844 7670.0 156.044144 23940.0 157.051971 6608.0 157.076111 41403.0 157.959015 4950.0 158.060089 48807.0 159.079849 5434.0 161.059555 522409.0 169.07576 9248.0 171.055603 20030.0 172.476303 5259.0 183.092072 45633.0 184.074722 10185.0 185.070709 2093278.0 187.073364 6527.0 195.091309 5802.0 197.071274 9437.0 198.076859 6179.0 208.085724 4451.0 211.086212 99928.0 219.09137 56872.0 220.098572 7614.0 221.094223 24416.0 222.101349 47628.0 224.105804 48439.0 234.101959 29075.0 235.085953 29418.0 235.111069 16736.0 236.118637 130154.0 237.099548 5557.0 238.120789 38565.0 245.107178 5396.0 246.10231 202526.0 247.085693 95656.0 248.109253 33533.0 249.08963 24075.0 249.116867 6598.0 250.095215 9135.0 250.122223 26593.0 251.092621 7986.0 251.117432 164968.0 259.108978 5662.0 262.094269 8066.0 262.130066 30324.0 263.101318 39465.0 264.112366 286365.0 266.116943 526959.0 272.118622 47117.0 273.102722 17036.0 275.118042 17326.0 277.13205 43503.0 280.133301 11064.0 287.118774 8626.0 289.13562 6799.0 290.122742 89059.0 291.114258 7806.0 292.132538 122753.0 293.128754 25452.0 299.480042 5093.0 301.132721 23317.0 304.122986 11061.0 305.127991 62179.0 306.137146 39285.0 319.143433 2033788.0 320.147095 35346.0 331.14212 17977.0 339.151184 45912.0 343.138428 5594.0 353.164093 24358.0 354.156982 6067.0 355.143402 19579.0 356.1745 135946.0 363.146637 9246.0 365.1521 36644.0 367.145355 6842.0 369.158905 232211.0 370.191101 9593.0 380.175385 413405.0 381.15918 131080.0 382.15976 19931.0 383.161926 64979.0 396.138641 10828.0 397.175354 6489.0 398.185577 26435402.0 400.244293 10973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107482 PEPMASS=199.597 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-methoxyphenyl)-11-(4-pyridyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1 -f]1,4-diazepin-1-one CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccncc2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-30-19-8-6-16(7-9-19)18-14-22-24(23(29)15-18)25(17-10-12-26-13-11-17)28-21-5-3-2-4-20(21)27-22/h2-13,18,25,27-28H,14-15H2,1H3 INCHIAUX=JPSRTIPVKBXNMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107482 SCANS=5048 50.315731 3078.0 51.00679 2615.0 55.93486 49717.0 56.049911 5346.0 57.0075 3211.0 65.038773 24370.0 70.958282 39339.0 71.929497 3977.0 72.682327 3434.0 72.937447 21123.0 73.948387 3867.0 74.096771 108608.0 80.049767 69019.0 82.391747 5223.0 88.968552 71360.0 89.940063 15690.0 90.947777 12684.0 91.054329 7049.0 92.049583 368894.0 93.057426 537884.0 94.028969 7286.0 94.041473 15922.0 94.06076 13286.0 100.075821 30756.0 103.942963 6012.0 104.049217 25020.0 105.934387 6354.0 106.065323 30254.0 106.19474 3364.0 106.978828 5135.0 106.991867 8042.0 107.049019 4928.0 107.060158 14339.0 107.950272 45070.0 108.044518 46200.0 108.068024 38851.0 109.06517 28534.0 109.07621 13754.0 111.031158 16157.0 111.554848 5267.0 111.984879 6328.0 113.963539 5704.0 115.054092 20197.0 117.057503 4372.0 117.934799 17109.0 118.040947 5882.0 118.065323 4021.0 120.079681 4035.0 121.064743 420622.0 122.068024 15715.0 123.05687 16426.0 123.554939 6161.0 124.046463 7029.0 124.563263 13369.0 125.002373 6753.0 125.960938 32210.0 128.050552 4170.0 128.950699 398039.0 130.065125 188719.0 130.9664 19624.0 131.049225 14235.0 131.07254 5588.0 131.570587 85637.0 132.04454 99153.0 132.069366 22372.0 132.081238 5630.0 132.560181 47783.0 133.075928 6660175.0 134.079575 287033.0 135.043777 6409.0 135.945129 127594.0 136.562775 21856.0 137.054611 217175.0 137.556885 27061.0 145.053482 4448.0 145.064713 21688.0 145.076294 13545.0 145.568024 196326.0 146.070145 21931.0 146.08374 14686.0 146.961166 194290.0 148.977158 17494.0 153.955704 55131.0 157.05249 7212.0 158.002563 13753.0 158.059814 77358.0 158.961151 242638.0 159.043472 4772.0 159.091797 27934.0 161.059586 1010140.0 162.063065 57423.0 169.977005 36163.0 171.080124 13113.0 174.067276 202899.0 175.069916 13129.0 176.958572 10503.0 176.972366 89930.0 178.591415 26827.0 179.094788 4893.0 180.045334 3909.0 183.09169 17614.0 187.075653 12184.0 191.08345 12969.0 192.086929 4928.0 194.095535 7933.0 195.090942 6155.0 198.077896 4599.0 199.180267 56760.0 199.596603 317485.0 199.988312 17219.0 200.097702 52692.0 201.00856 4594.0 204.080124 31486.0 205.088333 69971.0 206.086914 5659.0 207.084717 3814.0 207.106659 4416.0 211.073059 31915.0 212.244675 4315.0 216.081467 4426.0 217.086807 23245.0 218.073227 4979.0 221.107925 117223.0 222.088989 38426.0 223.074768 16486.0 223.099991 63248.0 224.106247 32141.0 232.075546 4529.0 233.083099 68292.0 234.065781 8548.0 234.090088 90990.0 235.096344 8239.0 236.106339 99004.0 237.089432 7735.0 237.1129 13529.0 238.134033 459162.0 239.136963 37861.0 248.105698 28995.0 249.090195 6908.0 249.11618 6488.0 250.085876 145890.0 251.093918 66573.0 252.095596 4278.0 266.117157 3142900.0 267.120392 312476.0 273.101196 6870.0 305.126556 5488.0 319.145233 5079.0 418.728882 3301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107483 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-methoxyphenyl)-11-(4-pyridyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1 -f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccncc2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-30-19-8-6-16(7-9-19)18-14-22-24(23(29)15-18)25(17-10-12-26-13-11-17)28-21-5-3-2-4-20(21)27-22/h2-13,18,25,27-28H,14-15H2,1H3 INCHIAUX=JPSRTIPVKBXNMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107483 SCANS=5049 55.62112 3122.0 57.613338 2597.0 78.034073 3639.0 92.049713 17600.0 93.034172 4674.0 102.034576 3985.0 116.049767 3813.0 117.045776 27427.0 118.066437 35962.0 118.652519 3092.0 119.050293 4357.0 131.061554 301522.0 134.060608 4035.0 143.061249 23955.0 145.040817 146574.0 157.970337 3196.0 162.042786 5136.0 163.051529 51490.0 169.041 28959.0 181.42337 3003.0 191.946243 5996.0 208.08725 4523.0 210.078842 5864.0 220.087112 12947.0 234.07959 5853.0 234.104095 12607.0 241.391174 3515.0 244.062271 5883.0 244.087997 120025.0 245.071533 3683.0 245.191574 3102.0 247.087006 14738.0 248.09584 3618.0 249.07724 3766.0 249.103271 16615.0 257.095306 5187.0 258.07962 30007.0 261.100891 3308.0 263.118652 26912.0 268.08551 3728.0 270.103668 84492.0 271.085114 76719.0 271.112854 20482.0 273.10376 56765.0 274.09964 10265.0 284.095764 34640.0 285.103821 31153.0 286.109314 6876.0 288.088562 4853.0 289.098236 13190.0 290.119781 3620.0 291.115387 6594.0 299.118561 28933.0 303.114441 40209.0 304.120911 14192.0 317.128723 14593.0 335.106384 5957.0 348.113739 40213.0 361.121368 6610.0 362.130005 159782.0 363.137787 750624.0 376.14444 15175.0 377.153259 5341.0 378.161346 1177055.0 381.152222 3911.0 392.139771 7360.0 396.171906 4083643.0 410.148499 11476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107484 PEPMASS=432.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-methoxyphenyl)-11-(4-pyridyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1 -f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccncc2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-30-19-8-6-16(7-9-19)18-14-22-24(23(29)15-18)25(17-10-12-26-13-11-17)28-21-5-3-2-4-20(21)27-22/h2-13,18,25,27-28H,14-15H2,1H3 INCHIAUX=JPSRTIPVKBXNMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107484 SCANS=5050 62.592869 2273.0 63.607189 2202.0 72.194672 2206.0 75.901314 2602.0 78.88472 2500.0 82.731369 2239.0 131.061615 4844.0 145.040695 5024.0 244.085464 3240.0 282.229218 2626.0 292.053101 2460.0 363.137756 35110.0 378.162567 36376.0 396.171692 347486.0 432.147614 14830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107485 PEPMASS=423.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-({4-[(2,4-dimethoxyphenyl)carbonyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c(OC)c1 INCHI=InChI=1S/C24H26N2O5/c1-16-4-6-19-17(13-23(27)31-22(19)12-16)15-25-8-10-26(11-9-25)24(28)20-7-5-18(29-2)14-21(20)30-3/h4-7,12-14H,8-11,15H2,1-3H3 INCHIAUX=YBILDMIMCUBBKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107485 SCANS=5051 53.132141 2874.0 61.266029 2816.0 66.743568 2631.0 80.694397 2836.0 88.413177 3167.0 100.239487 2872.0 104.288483 3622.0 107.013489 3573.0 109.064713 11470.0 118.657013 3409.0 121.125992 2901.0 121.801949 2694.0 122.035828 5788.0 135.044128 3156.0 137.059525 4268.0 150.03157 13360.0 164.508057 3257.0 165.054535 5471965.0 165.60379 3326.0 224.232391 3275.0 295.253723 3973.0 423.190674 313481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107486 PEPMASS=445.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-({4-[(2,4-dimethoxyphenyl)carbonyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c(OC)c1 INCHI=InChI=1S/C24H26N2O5/c1-16-4-6-19-17(13-23(27)31-22(19)12-16)15-25-8-10-26(11-9-25)24(28)20-7-5-18(29-2)14-21(20)30-3/h4-7,12-14H,8-11,15H2,1-3H3 INCHIAUX=YBILDMIMCUBBKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107486 SCANS=5052 73.950699 2811.0 75.823036 3075.0 84.415047 2911.0 85.537231 3918.0 104.29081 3454.0 218.934494 2829.0 224.589249 3254.0 242.405624 2934.0 271.104919 17130.0 346.086548 3572.0 430.152069 5833.0 442.747345 6369.0 445.172607 5470067.0 447.617523 5862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107487 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107487 SCANS=5053 51.885201 3453.0 61.27821 3392.0 91.018944 389031.0 102.956833 38856.0 107.685341 3440.0 108.021782 17410.0 109.02948 107243.0 135.008911 1215070.0 141.776306 3651.0 148.016632 133896.0 153.01944 299079.0 167.086472 13518.0 169.066727 25045.0 180.006912 53786.0 183.912109 3818.0 195.081619 88564.0 197.060944 2760873.0 211.076981 16762.0 238.06192 12607.0 238.116577 5861.0 239.071564 14932861.0 240.032181 4968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107488 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107488 SCANS=5054 65.473373 2671.0 66.744034 3788.0 73.954491 2414.0 75.306152 2254.0 82.399483 3202.0 87.438232 2751.0 91.018791 38036.0 92.378723 2301.0 101.890533 2421.0 102.956802 28271.0 104.286217 2743.0 109.029388 10967.0 118.653503 2777.0 135.008835 134857.0 136.208527 3103.0 148.016434 19043.0 153.019012 31529.0 180.00676 2558.0 191.022629 2627.0 195.082001 8686.0 197.060791 307941.0 198.982391 3497.0 238.835556 3759.0 239.071442 2225296.0 245.083359 2314.0 251.793411 2374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107489 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107489 SCANS=5055 68.997383 10610.0 79.054283 2574.0 91.05426 3742.0 95.618141 2577.0 103.054123 50380.0 105.033371 10796.0 107.049103 29643.0 109.440483 2933.0 111.04409 5503.0 117.03331 16029.0 131.049118 424778.0 135.043579 27785.0 137.023315 600409.0 143.08522 4482.0 153.070221 5405.0 155.03511 8016.0 155.085419 24848.0 163.038773 96083.0 165.06987 3219.0 167.085419 20541.0 171.08017 29671.0 176.958878 4185.0 177.069565 2981.0 179.085754 3451.0 181.064575 5871.0 185.09581 2481.0 195.080444 124732.0 199.074982 35722.0 199.973129 2849.0 210.40686 5805.0 213.090164 19206.0 223.07515 93177.0 226.037079 4000.0 226.062302 92002.0 241.085678 2636135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107490 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107490 SCANS=5056 56.965199 6439.0 60.532791 3152.0 68.997612 21263.0 74.961327 3144.0 77.03894 4465.0 79.021492 6696.0 79.054413 15714.0 81.033623 4721.0 84.959808 230561.0 87.624161 3522.0 91.054298 22336.0 99.304733 3309.0 102.970154 21232.0 103.053932 134345.0 105.033073 47702.0 105.069733 7469.0 107.048988 93801.0 111.043983 38602.0 117.033348 42103.0 131.049042 1763209.0 134.978348 3994.0 135.043701 101183.0 137.023224 2273990.0 139.038925 17834.0 140.00293 6557.0 143.085541 19700.0 149.008499 52001.0 149.510651 14151.0 153.069626 18599.0 155.03363 78609.0 155.085281 128222.0 157.064377 22332.0 158.013245 5656.0 160.515533 6134.0 162.973389 398090.0 163.038589 418640.0 165.070801 5244.0 167.085434 83965.0 171.033356 3938.0 171.080246 146311.0 173.071655 6335.0 175.027145 7124.0 177.069962 6463.0 178.07869 6982.0 179.0849 15964.0 180.983978 615424.0 181.064713 36034.0 182.076797 33823.0 185.096298 4427.0 188.032822 6355.0 188.533524 5215.0 189.043335 18380.0 189.084457 8057.0 191.082581 5116.0 195.0802 553417.0 197.038635 4617.0 197.132614 7450.0 198.993973 42671.0 199.075195 147688.0 199.105743 6914.0 200.065689 5176.0 203.999847 62967.0 208.110779 8171.0 213.090454 84971.0 217.116455 33368.0 220.081909 21782.0 221.100342 66156.0 223.074951 440519.0 226.062103 413707.0 229.087082 4655.0 229.588654 3924.0 230.105865 186845.0 232.607117 4384.0 239.111282 138854.0 240.077179 5292.0 240.119705 6701.0 241.085464 11991545.0 241.61438 31306.0 242.056854 7809.0 248.117096 5168.0 250.618683 7311.0 271.168488 8552.0 285.185272 4661.0 302.543762 4102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107491 PEPMASS=479.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107491 SCANS=5057 61.086411 3119.0 70.569107 2947.0 104.292 3111.0 135.009247 2859.0 197.06105 10158.0 226.772049 2572.0 239.071503 172378.0 277.120453 3266.0 342.494598 2610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107492 PEPMASS=479.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107492 SCANS=5058 66.740189 2608.0 82.393784 2599.0 83.629517 2408.0 92.371696 3378.0 219.145203 2800.0 239.071289 21549.0 286.945831 2742.0 390.4776 2567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107493 PEPMASS=245.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Osthole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2ccc(=O)oc2c1CC=C(C)C INCHI=InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 INCHIAUX=MBRLOUHOWLUMFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107493 SCANS=5059 50.334511 2889.0 59.05019 2910.0 62.360149 2913.0 82.401253 3549.0 94.020844 2734.0 103.053963 6763.0 105.069481 6042.0 106.026688 2540.0 131.04895 473881.0 133.064423 17722.0 159.043686 103643.0 161.059448 74933.0 168.400345 3157.0 174.031616 3863.0 189.054199 4561010.0 203.069687 42141.0 245.116531 631769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107494 PEPMASS=267.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Osthole CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2ccc(=O)oc2c1CC=C(C)C INCHI=InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 INCHIAUX=MBRLOUHOWLUMFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107494 SCANS=5060 54.25774 2393.0 59.244541 2200.0 66.594757 1998.0 66.738892 2587.0 66.743233 2060.0 87.961723 2154.0 92.373047 1955.0 136.205887 2531.0 214.779816 2541.0 267.098572 1203987.0 285.110657 3841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107495 PEPMASS=412.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylthio)h ydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C20H21N5O3S/c1-11(2)27-14-7-5-13(6-8-14)19-23-15(12(3)28-19)9-29-20-24-16-17(25(20)4)21-10-22-18(16)26/h5-8,10-11H,9H2,1-4H3,(H,21,22,26) INCHIAUX=DZFXNMIAVKJPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107495 SCANS=5061 60.534531 2898.0 76.759804 2578.0 88.743874 3696.0 120.044296 84618.0 121.029114 3528.0 163.075226 3229.0 188.070389 973459.0 230.117264 2149086.0 271.144623 3499.0 370.882385 3650.0 412.142975 825233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107496 PEPMASS=434.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylthio)h ydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C20H21N5O3S/c1-11(2)27-14-7-5-13(6-8-14)19-23-15(12(3)28-19)9-29-20-24-16-17(25(20)4)21-10-22-18(16)26/h5-8,10-11H,9H2,1-4H3,(H,21,22,26) INCHIAUX=DZFXNMIAVKJPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107496 SCANS=5062 51.74062 2518.0 74.405029 2947.0 75.445808 3149.0 92.369713 3165.0 120.044228 36469.0 123.834137 3217.0 156.598404 2942.0 159.598038 3236.0 188.070389 527982.0 204.008072 24696.0 205.015213 301380.0 228.111771 3399.0 230.117203 370183.0 324.71167 3013.0 392.079071 5750.0 392.810577 3641.0 434.124939 2572199.0 443.035126 2963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107497 PEPMASS=410.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-methyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylthio)h ydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C20H21N5O3S/c1-11(2)27-14-7-5-13(6-8-14)19-23-15(12(3)28-19)9-29-20-24-16-17(25(20)4)21-10-22-18(16)26/h5-8,10-11H,9H2,1-4H3,(H,21,22,26) INCHIAUX=DZFXNMIAVKJPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107497 SCANS=5063 60.29137 2505.0 66.748451 2969.0 83.216187 2433.0 92.384743 3231.0 136.218292 3024.0 145.776077 3090.0 149.04744 32276.0 179.002625 19918.0 180.011307 1445799.0 181.019104 133627.0 209.838303 8539.0 217.034164 3199.0 236.044846 2847.0 305.987518 10887.0 336.824158 2993.0 410.129333 455932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107498 PEPMASS=402.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-{[5-((1E)-3-oxo-3-phenylprop-1-enyl)-2-methoxyphenyl]methoxy}phenyl)aceta mide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C25H23NO4/c1-18(27)26-22-10-12-23(13-11-22)30-17-21-16-19(9-15-25(21)29-2)8-14-24(28)20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-8+ INCHIAUX=YHTHSMNIYZFRTF-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107498 SCANS=5064 53.03915 58922.0 55.018379 600106.0 61.874748 25313.0 69.033798 62070.0 75.196808 26028.0 78.297447 26509.0 79.054413 133034.0 91.054413 1295243.0 91.060822 45765.0 95.049217 117394.0 105.033531 9457398.0 107.049263 210478.0 115.054169 618349.0 117.069839 681898.0 119.085426 320316.0 121.064621 147286.0 122.060089 129251.0 129.069702 40712.0 131.049332 152595.0 132.057007 141864.0 133.096451 30794.0 133.925812 27929.0 135.080154 148065.0 141.070175 34473.0 143.049149 58515.0 143.417938 33432.0 145.064713 904147.0 145.075562 56184.0 147.080414 9183255.0 149.059402 56552.0 153.069901 138177.0 165.069748 491791.0 166.077301 41227.0 167.085052 326546.0 169.101547 28965.0 173.059616 592899.0 177.06871 43573.0 178.07756 1847237.0 179.085556 1579328.0 180.093323 442192.0 181.064438 57808.0 181.101486 131126.0 190.077637 178275.0 191.085693 1501048.0 192.093384 285934.0 193.082321 55362.0 193.101318 1283172.0 194.072983 47885.0 195.080551 505581.0 195.116409 833983.0 197.095474 166916.0 202.077911 117571.0 203.0858 825750.0 204.09523 31275.0 205.101318 601289.0 206.072556 166461.0 207.080383 114591.0 208.08844 1341969.0 208.817856 56387.0 209.096512 293676.0 218.071365 194474.0 219.080139 718803.0 220.087723 322510.0 221.096024 10114102.0 222.103638 140914.0 223.111588 3243718.0 233.095825 1903294.0 234.105148 43547.0 236.083267 730321.0 239.106323 168107.0 249.102066 217807.0 251.106491 86912704.0 268.097076 52179.0 280.134003 224717.0 360.159027 594045.0 384.15683 115679.0 402.169464 11188354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107499 PEPMASS=424.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-{[5-((1E)-3-oxo-3-phenylprop-1-enyl)-2-methoxyphenyl]methoxy}phenyl)aceta mide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C25H23NO4/c1-18(27)26-22-10-12-23(13-11-22)30-17-21-16-19(9-15-25(21)29-2)8-14-24(28)20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-8+ INCHIAUX=YHTHSMNIYZFRTF-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107499 SCANS=5065 51.663219 15101.0 59.38311 14721.0 63.166698 13966.0 76.348373 13921.0 81.218582 13446.0 92.384842 15685.0 109.420113 13882.0 159.662308 15660.0 171.041428 74314.0 173.044678 937008.0 174.485275 16388.0 233.106567 19779.0 245.093536 119724.0 261.102051 72906.0 273.088623 85642.0 274.094543 129408.0 276.075745 99695.0 306.082458 122337.0 381.1362 101810.0 392.125549 101502.0 409.130981 67427.0 421.901489 52776.0 423.140869 24337.0 424.151398 74517664.0 426.417023 59616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107500 PEPMASS=446.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-{[5-((1E)-3-oxo-3-phenylprop-1-enyl)-2-methoxyphenyl]methoxy}phenyl)aceta mide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C25H23NO4/c1-18(27)26-22-10-12-23(13-11-22)30-17-21-16-19(9-15-25(21)29-2)8-14-24(28)20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-8+ INCHIAUX=YHTHSMNIYZFRTF-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107500 SCANS=5066 60.55402 2935.0 82.629532 2310.0 97.18084 2235.0 114.691544 2414.0 124.182938 2360.0 149.048264 21557.0 208.603241 2583.0 210.066422 8982.0 258.465912 2498.0 360.833649 2474.0 381.980499 3487.0 400.15509 13762.0 445.977203 2394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107501 PEPMASS=436.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-{[5-((1E)-3-oxo-3-phenylprop-1-enyl)-2-methoxyphenyl]methoxy}phenyl)aceta mide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C25H23NO4/c1-18(27)26-22-10-12-23(13-11-22)30-17-21-16-19(9-15-25(21)29-2)8-14-24(28)20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-8+ INCHIAUX=YHTHSMNIYZFRTF-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107501 SCANS=5067 61.571861 2379.0 65.54763 2665.0 73.975403 2589.0 82.424637 2561.0 90.305649 2738.0 92.401337 3419.0 104.315132 2850.0 118.572006 2487.0 132.045807 2554.0 158.011642 2961.0 200.571854 2775.0 215.720016 2443.0 337.172943 2619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107502 PEPMASS=436.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-methyl-N-phenylacetami de CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(C)c4ccccc4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O4/c1-3-31-21-9-10-23-22(16-21)19(15-25(30)32-23)17-27-11-13-28(14-12-27)18-24(29)26(2)20-7-5-4-6-8-20/h4-10,15-16H,3,11-14,17-18H2,1-2H3 INCHIAUX=NFPWBQWRWFYDFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107502 SCANS=5068 55.042332 4528.0 56.049999 110682.0 58.065609 94654.0 59.703602 3973.0 59.83176 3688.0 70.065559 741814.0 72.081177 268226.0 72.084747 5035.0 82.052834 55324.0 82.065399 8961.0 83.060516 4708.0 84.0812 6871.0 85.076286 22352.0 92.372849 4136.0 96.068291 9392.0 96.829376 6523.0 97.076157 4202104.0 98.083946 368062.0 99.091843 32573.0 104.282982 5115.0 104.775414 3972.0 108.187897 3886.0 111.092072 33327.0 120.081017 15962.0 136.204285 3871.0 148.076828 4923.0 175.074966 27355.0 180.681473 4793.0 191.117416 7759.0 203.070465 26590.0 216.102005 47834.0 217.085632 14291.0 227.069931 4348.0 244.09668 107015.0 246.113129 8054.0 256.095947 17883.0 258.112183 114799.0 270.113495 8140.0 271.109558 27709.0 273.159241 15286.0 280.162384 3741.0 286.13031 36096.0 299.10321 70069.0 299.139801 10884.0 301.154419 3685142.0 433.874725 7999.0 436.222748 9534919.0 438.586334 14925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107503 PEPMASS=458.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-methyl-N-phenylacetami de CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(C)c4ccccc4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O4/c1-3-31-21-9-10-23-22(16-21)19(15-25(30)32-23)17-27-11-13-28(14-12-27)18-24(29)26(2)20-7-5-4-6-8-20/h4-10,15-16H,3,11-14,17-18H2,1-2H3 INCHIAUX=NFPWBQWRWFYDFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107503 SCANS=5069 65.580559 3031.0 66.746407 3558.0 66.755089 3447.0 80.022293 3166.0 87.765984 3217.0 89.365311 3682.0 99.987183 4556.0 111.116203 3699.0 116.787971 3259.0 121.414238 3262.0 171.605362 3949.0 175.145599 3317.0 188.148651 3299.0 224.63681 2852.0 248.191132 3561.0 254.126007 95729.0 256.139984 3877.0 278.413635 3661.0 311.131226 3697.0 444.809723 3663.0 455.676819 4061.0 458.131775 2178100.0 458.20459 5424919.0 460.753204 4963.0 556.495422 3298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107504 PEPMASS=460.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O3S/c1-14-4-8-17(9-5-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-19-15(2)32-23(27-19)16-6-10-18(31-3)11-7-16/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=PJMZJUUEWIHESC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107504 SCANS=5070 59.71452 3682.0 104.280281 3952.0 134.05986 336799.0 184.389923 2884.0 199.165665 3056.0 202.086014 3558135.0 243.11232 3578.0 259.064697 69175.0 280.133026 3645.0 350.250366 3215.0 460.142731 1690099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107505 PEPMASS=482.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O3S/c1-14-4-8-17(9-5-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-19-15(2)32-23(27-19)16-6-10-18(31-3)11-7-16/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=PJMZJUUEWIHESC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107505 SCANS=5071 92.368439 4912.0 132.497391 3204.0 134.059952 97210.0 202.085968 691920.0 279.030609 73901.0 280.038605 61176.0 281.046173 256042.0 283.386627 3124.0 310.5802 3403.0 467.096832 4200.0 482.124939 3155875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107506 PEPMASS=458.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O3S/c1-14-4-8-17(9-5-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-19-15(2)32-23(27-19)16-6-10-18(31-3)11-7-16/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=PJMZJUUEWIHESC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107506 SCANS=5072 52.56599 2526.0 57.975231 27136.0 61.857151 2488.0 66.602013 2535.0 71.027229 2604.0 85.869537 2474.0 92.379158 2878.0 95.104057 2860.0 101.509567 2420.0 103.176971 2707.0 155.061707 24578.0 197.059631 31249.0 198.067078 6106.0 206.414337 2551.0 212.211349 2560.0 222.58551 2907.0 225.078125 96593.0 229.310394 3061.0 255.035126 66028.0 256.042755 1305572.0 257.050751 130122.0 458.129547 532672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107507 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Methoxy-4-methylcoumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3 INCHIAUX=UDFPKNSWSYBIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107507 SCANS=5073 50.051441 2981.0 55.018299 2806.0 57.78965 3261.0 61.010651 3132.0 62.429218 3297.0 66.73159 3808.0 67.279701 3001.0 73.943413 3791.0 79.054321 17237.0 83.104752 2996.0 91.054283 332554.0 92.699783 3683.0 93.070053 3691.0 103.054039 22259.0 104.061989 4049.0 105.069847 50298.0 105.962631 12957.0 107.04895 86911.0 113.962738 3965.0 115.054237 105409.0 116.062134 23522.0 117.069771 96895.0 119.049004 7039.0 119.085457 24287.0 120.057182 3832.0 128.061829 12850.0 129.069794 4778.0 131.049072 18076.0 132.056976 102056.0 135.080383 304879.0 145.065399 11089.0 147.080307 249065.0 148.051468 13172.0 149.953644 7320.0 154.9832 3819.0 163.075455 75761.0 167.962814 4104.0 176.046463 62700.0 191.070114 13186627.0 212.932907 3972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107508 PEPMASS=213.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Methoxy-4-methylcoumarin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3 INCHIAUX=UDFPKNSWSYBIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107508 SCANS=5074 51.709751 2063.0 55.728489 2030.0 60.529789 2010.0 80.014313 2154.0 88.075897 11244.0 92.359383 2546.0 104.272629 2460.0 105.407883 2378.0 116.005463 3096.0 131.004303 2357.0 136.194214 2416.0 146.507538 2133.0 151.032974 9123.0 154.019577 11562.0 155.512543 3608.0 163.024353 49495.0 164.517838 33883.0 172.029587 349342.0 173.523453 25411.0 174.532639 11950.0 181.034851 101916.0 181.053085 3559.0 183.537582 44889.0 192.543274 4604.0 193.025665 35125.0 194.519485 2183.0 202.031326 60749.0 212.001389 2278.0 213.052063 34970.0 213.108582 5346.0 213.161713 4196.0 213.204041 2922.0 213.53923 9049.0 216.780716 2271.0 221.543228 2558.0 453.723755 2514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107509 PEPMASS=336.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-{N-[2-(5-methylindol-3-yl)ethyl]carbamoyl}phenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H21N3O2/c1-13-3-8-19-18(11-13)16(12-22-19)9-10-21-20(25)15-4-6-17(7-5-15)23-14(2)24/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,25)(H,23,24) INCHIAUX=WILXIEXVWNJCGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107509 SCANS=5075 51.855629 3369.0 54.129589 2720.0 84.516281 3450.0 92.048958 3890.0 119.036728 6876.0 120.044098 1211408.0 121.028084 416012.0 124.061836 3480.0 131.085541 3738.0 136.075043 8119.0 143.07225 30835.0 146.096634 12653.0 157.087692 5468.0 158.096085 2667752.0 162.054504 5962143.0 172.075348 7224.0 179.080856 83446.0 201.100647 5370.0 205.097427 18583.0 207.285339 3431.0 209.359894 3677.0 209.379349 6020.0 230.749176 3405.0 257.119934 3392.0 260.105194 27769.0 262.109375 5261.0 266.998352 3658.0 267.972046 3644.0 272.548248 3922.0 277.132477 5177.0 304.120239 5511.0 319.142914 421176.0 336.088318 105496.0 336.169434 1705712.0 346.915985 3257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107510 PEPMASS=380.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-{N-[2-(5-methylindol-3-yl)ethyl]carbamoyl}phenyl)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H21N3O2/c1-13-3-8-19-18(11-13)16(12-22-19)9-10-21-20(25)15-4-6-17(7-5-15)23-14(2)24/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,25)(H,23,24) INCHIAUX=WILXIEXVWNJCGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107510 SCANS=5076 67.110413 2963.0 82.416039 3296.0 84.700928 2540.0 92.401962 2931.0 117.405167 2487.0 134.060532 10514.0 135.056396 213656.0 173.107483 3926.0 175.960403 3737.0 177.066956 121235.0 206.147842 2782.0 209.739075 5552.0 243.946671 3926.0 292.145569 877218.0 334.156158 2404787.0 380.110809 3213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107511 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-{N-[2-(5-methylindol-3-yl)ethyl]carbamoyl}phenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H21N3O2/c1-13-3-8-19-18(11-13)16(12-22-19)9-10-21-20(25)15-4-6-17(7-5-15)23-14(2)24/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,25)(H,23,24) INCHIAUX=WILXIEXVWNJCGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107511 SCANS=5077 50.133228 3438.0 53.897541 2713.0 58.309368 3105.0 61.987999 14054.0 88.661118 2740.0 92.050377 7515.0 104.310539 4195.0 125.590881 3423.0 129.975616 27870.0 130.066177 15447.0 134.050446 6182.0 134.061172 83870.0 135.056458 1481808.0 144.08168 15068.0 147.056 7110.0 158.004196 3387.0 173.108322 65658.0 177.066925 625173.0 189.067291 5714.0 220.684952 3216.0 292.145538 4894937.0 334.156036 6086374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107512 PEPMASS=358.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-{N-[2-(5-methylindol-3-yl)ethyl]carbamoyl}phenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H21N3O2/c1-13-3-8-19-18(11-13)16(12-22-19)9-10-21-20(25)15-4-6-17(7-5-15)23-14(2)24/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,25)(H,23,24) INCHIAUX=WILXIEXVWNJCGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107512 SCANS=5078 84.016563 3657.0 118.662086 3944.0 157.978424 4518.0 160.295898 3765.0 162.654602 4284.0 209.647995 9261.0 315.134827 24808.0 356.392639 6277.0 358.151306 15180404.0 359.915527 8716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107513 PEPMASS=400.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccc(Cl)cc2c1=O INCHI=InChI=1S/C21H18ClNO5/c1-10-17(21(26)27-2)18(19-14(23-10)4-3-5-15(19)24)13-9-28-16-7-6-11(22)8-12(16)20(13)25/h6-9,18,23H,3-5H2,1-2H3 INCHIAUX=JTZKILTYPNEPCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107513 SCANS=5079 50.477711 4455.0 61.77549 4038.0 73.965569 4163.0 73.969711 5578.0 82.414032 5022.0 104.309143 4408.0 117.433197 5336.0 141.496689 4808.0 154.989288 133497.0 158.096359 8777.0 160.075714 18935.0 168.081299 4233.0 178.085754 5981.0 181.003998 30205.0 186.091003 297605.0 188.069977 126294.0 200.070007 22932.0 201.078903 6112.0 208.059937 18855.0 211.015869 8392.0 212.070663 19884.0 214.085938 701062.0 220.096481 2540186.0 220.686127 6017.0 224.994446 234609.0 231.086761 6051.0 240.065048 316486.0 246.112076 107487.0 258.075989 61703.0 266.699829 5286.0 268.050079 6072.0 273.898163 4393.0 284.044403 6051.0 285.028137 6976.0 285.057709 7351.0 289.107422 5315.0 296.047821 8936.0 296.084412 10481.0 298.062408 79597.0 304.096313 23941.0 305.102631 8553.0 312.041595 26849.0 312.077393 288391.0 314.057373 10491.0 322.06308 55117.0 324.039795 7882.0 324.077698 124124.0 326.05722 33335.0 332.090485 6730.0 333.099701 45972.0 340.072845 1072002.0 350.05777 94020.0 351.0625 8391.0 353.043976 10212.0 355.385742 5368.0 366.049957 10306.0 366.247345 24019.0 367.058502 6656.0 368.067627 20267072.0 369.903229 23386.0 382.081238 34324.0 400.09375 4358995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107514 PEPMASS=422.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccc(Cl)cc2c1=O INCHI=InChI=1S/C21H18ClNO5/c1-10-17(21(26)27-2)18(19-14(23-10)4-3-5-15(19)24)13-9-28-16-7-6-11(22)8-12(16)20(13)25/h6-9,18,23H,3-5H2,1-2H3 INCHIAUX=JTZKILTYPNEPCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107514 SCANS=5080 56.6534 3681.0 60.547409 3060.0 65.420563 2981.0 75.699821 3516.0 81.647461 3779.0 82.863403 3886.0 136.228546 3450.0 202.986877 8193.0 220.09642 77006.0 369.852539 4054.0 387.110931 5465.0 390.048279 6583.0 419.843323 15190.0 422.075867 11977539.0 424.331696 7314.0 440.086182 45218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107515 PEPMASS=398.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccc(Cl)cc2c1=O INCHI=InChI=1S/C21H18ClNO5/c1-10-17(21(26)27-2)18(19-14(23-10)4-3-5-15(19)24)13-9-28-16-7-6-11(22)8-12(16)20(13)25/h6-9,18,23H,3-5H2,1-2H3 INCHIAUX=JTZKILTYPNEPCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107515 SCANS=5081 66.762444 3287.0 68.531433 3647.0 98.102287 3196.0 105.747337 3297.0 111.000542 97465.0 115.018211 3508.0 118.079399 3244.0 120.125961 3033.0 126.170357 3108.0 135.000549 28896.0 143.013611 359389.0 150.995438 15550.0 154.990433 12262.0 178.990417 5619077.0 203.058853 15610.0 210.125427 3636.0 218.082123 680187.0 224.918884 3063.0 235.049026 6755.0 322.067078 3252.0 358.08786 3449.0 366.055206 23389.0 398.079803 794184.0 409.646942 3143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107516 PEPMASS=434.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccc(Cl)cc2c1=O INCHI=InChI=1S/C21H18ClNO5/c1-10-17(21(26)27-2)18(19-14(23-10)4-3-5-15(19)24)13-9-28-16-7-6-11(22)8-12(16)20(13)25/h6-9,18,23H,3-5H2,1-2H3 INCHIAUX=JTZKILTYPNEPCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107516 SCANS=5082 69.666351 2465.0 74.654938 2233.0 94.842957 2914.0 112.391342 2649.0 143.013062 17125.0 174.95665 3788.0 178.990097 361629.0 199.657562 2617.0 218.082001 41721.0 239.893906 2739.0 297.898346 20205.0 302.04126 4427.0 356.052734 12417.0 365.888397 14208.0 398.079681 298447.0 416.073212 10933.0 434.057983 10731.0 456.914215 2536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107517 PEPMASS=295.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tanshinone IIA CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C INCHI=InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 INCHIAUX=HYXITZLLTYIPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107517 SCANS=5083 50.216591 9574.0 73.949333 10534.0 99.34185 8134.0 111.777542 9079.0 179.085205 15143.0 183.080872 14253.0 188.338943 8379.0 191.085281 11675.0 195.081436 10985.0 205.100677 11018.0 206.073502 9821.0 206.109146 171804.0 207.080444 261050.0 207.11673 57355.0 211.14798 41510.0 214.037735 9758.0 216.094208 33363.0 219.080215 51960.0 220.087219 85539.0 221.096268 65715.0 221.132187 319551.0 223.075348 36762.0 225.091309 53061.0 225.127121 132817.0 227.070389 46720.0 231.116028 172072.0 233.095993 14906.0 234.066574 17758.0 234.103317 372619.0 235.074905 1061477.0 235.110687 68958.0 237.090973 13589.0 238.061356 15768.0 238.100357 11924.0 239.069229 11788.0 239.142807 38028.0 247.112503 12583.0 248.083206 157134.0 248.112198 11395.0 249.093521 158454.0 249.126968 3709298.0 252.077591 1373356.0 253.085403 540233.0 253.115952 18026.0 259.111938 212464.0 262.098267 823727.0 265.086548 45788.0 266.093292 949402.0 267.102081 60451.0 267.137848 130096.0 277.121857 6849475.0 280.108856 995096.0 280.144928 11977.0 293.817169 16209.0 295.132355 35821080.0 296.45639 16554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107518 PEPMASS=317.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tanshinone IIA CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C INCHI=InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 INCHIAUX=HYXITZLLTYIPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107518 SCANS=5084 58.047001 10195.0 119.410362 9726.0 184.457092 9451.0 211.674957 15428.0 302.091644 12567.0 317.114197 50285276.0 318.574463 13462.0 335.124054 367509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107519 PEPMASS=277.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1cccc(Cl)c1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-3-1-2-8(4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2 INCHIAUX=UDMLVGSGFGXFEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107519 SCANS=5085 57.034069 4726.0 57.83197 2785.0 62.407681 2682.0 62.877171 2785.0 65.002769 27143.0 67.018463 13833.0 80.122726 2721.0 81.03421 144606.0 81.690887 2483.0 83.013496 45970.0 96.497772 3126.0 104.29789 3008.0 104.932358 2833.0 107.013634 79580.0 112.985458 4111.0 125.016457 9858.0 125.024277 150310.0 130.840088 2955.0 149.016052 6682.0 151.003906 439352.0 157.985733 3239.0 191.026871 47913.0 192.988754 16863.0 193.00647 16368.0 205.008316 3410.0 205.042587 17035.0 212.995239 4400.0 215.027054 4172.0 217.00798 3435.0 233.037247 602166.0 259.016266 52723.0 277.027069 4043724.0 278.240143 5322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107520 PEPMASS=279.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1cccc(Cl)c1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-3-1-2-8(4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2 INCHIAUX=UDMLVGSGFGXFEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107520 SCANS=5086 51.997681 2441.0 60.539459 2583.0 65.125893 2923.0 68.99762 12085.0 80.948097 29062.0 82.404984 2680.0 85.384399 2377.0 104.293877 2985.0 125.01516 852383.0 127.038872 63885.0 127.448433 3045.0 134.07959 2718.0 138.994339 49342.0 139.03923 20011.0 149.023895 76279.0 151.031067 3468.0 153.018173 473303.0 165.045456 3237.0 166.04184 9820.0 167.025146 52718.0 175.823059 2707.0 181.14592 3080.0 191.02562 41818.0 193.041565 43955.0 195.020477 401124.0 197.059082 13882.0 198.067368 16093.0 215.024979 3954.0 226.062042 127268.0 233.035919 186562.0 237.030853 96874.0 261.030914 220026.0 279.041321 1364671.0 289.34903 2812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107521 PEPMASS=555.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1cccc(Cl)c1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-3-1-2-8(4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2 INCHIAUX=UDMLVGSGFGXFEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107521 SCANS=5087 76.55719 2800.0 88.241463 2922.0 92.390297 3170.0 107.013611 3580.0 107.176643 3187.0 125.02401 10042.0 151.003754 52230.0 209.036697 11460.0 233.03685 45558.0 277.026917 706589.0 555.043823 6506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107522 PEPMASS=477.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-{2-[4-(diethylamino)phenyl]-6-hydr oxy-3-azabicyclo[4.4.0]dec-3-yl}prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C29H36N2O4/c1-3-30(4-2)23-12-10-22(11-13-23)28-24-7-5-6-16-29(24,33)17-18-31(28)27(32)15-9-21-8-14-25-26(19-21)35-20-34-25/h8-15,19,24,28,33H,3-7,16-18,20H2,1-2H3/b15-9+ INCHIAUX=JVVADJZDSMGGOB-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107522 SCANS=5088 66.741524 31233.0 67.976936 26921.0 82.394417 22453.0 109.101143 91211.0 117.033409 30717.0 118.040771 46902.0 119.085548 33438.0 125.095886 64535.0 134.09642 330517.0 135.043762 111457.0 136.112137 333686.0 142.395752 26381.0 145.028397 894082.0 146.035919 413107.0 147.044098 43265.0 147.091064 124593.0 147.103073 32608.0 148.051865 544806.0 148.075317 462195.0 148.098114 28518.0 150.091705 35923.0 154.122391 2031977.0 160.098801 36221.0 160.112167 65603.0 161.083405 239221.0 161.106461 121406.0 162.114944 74266.0 162.127487 317687.0 163.038147 335114.0 173.106079 103511.0 174.114716 161121.0 175.038818 14210460.0 175.122772 527324.0 176.046646 1530904.0 187.121155 37303.0 188.092453 34840.0 188.129196 38185.0 201.101395 24547.0 201.137558 39254.0 203.070297 48108.0 204.125336 38431.0 211.135391 34657.0 215.118652 40504.0 217.132401 201856.0 227.152771 34602.0 229.133347 57599.0 238.157028 32948.0 239.167267 35328.0 240.125534 60314.0 240.173706 43676.0 243.148926 32738.0 252.100021 39944.0 253.132996 153483.0 253.165878 86560.0 254.177216 462733.0 255.185287 1154963.0 256.133545 232478.0 256.192139 464035.0 257.175049 51617.0 257.200806 225275.0 266.120178 40494.0 267.124786 3233142.0 268.130951 45893.0 268.205811 54826.0 271.179901 2583230.0 272.187897 1896102.0 273.195587 9435313.0 280.134094 54789.0 281.163635 152448.0 282.172943 563424.0 285.197937 34617.0 285.233124 104833.0 286.213867 42305.0 287.151337 45999.0 288.159546 46131.0 295.180786 63233.0 296.162811 377012.0 298.142548 59084.0 299.175934 277305.0 300.183624 425544.0 301.22879 36582.0 306.111938 181162.0 307.14502 43716.0 309.135864 279773.0 310.143646 62775.0 311.209625 101560.0 312.181274 54562.0 313.191223 395319.0 321.123993 113324.0 322.130157 160661.0 323.13858 618243.0 323.175293 77989.0 327.146423 188900.0 328.152771 214636.0 333.12204 133151.0 334.129486 602779.0 335.138336 2107696.0 336.146149 63618.0 349.153717 2767197.0 402.230957 63320.0 405.180389 52682.0 429.215393 228204.0 430.222809 287347.0 431.231445 3146565.0 433.210236 42942.0 447.228302 297099.0 448.234924 421043.0 459.25705 99532.0 474.578186 115123.0 477.274078 106820016.0 479.992096 100633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107523 PEPMASS=239.141 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-{2-[4-(diethylamino)phenyl]-6-hydr oxy-3-azabicyclo[4.4.0]dec-3-yl}prop-2-en-1-one CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C29H36N2O4/c1-3-30(4-2)23-12-10-22(11-13-23)28-24-7-5-6-16-29(24,33)17-18-31(28)27(32)15-9-21-8-14-25-26(19-21)35-20-34-25/h8-15,19,24,28,33H,3-7,16-18,20H2,1-2H3/b15-9+ INCHIAUX=JVVADJZDSMGGOB-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107523 SCANS=5089 61.55138 2210.0 65.604248 2327.0 83.551712 2422.0 89.038727 10090.0 89.059731 3061.0 94.065483 2345.0 104.277046 3054.0 113.582741 2591.0 117.033539 23410.0 122.096252 30492.0 132.068771 2888.0 134.096329 12614.0 134.60672 3924.0 135.044189 22544.0 136.111908 23069.0 136.196579 2659.0 145.02832 137029.0 147.044281 12954.0 147.103867 3306.0 148.09967 4914.0 149.107025 5413.0 150.12793 4866.0 161.106888 71501.0 163.038727 74197.0 175.038864 1107804.0 176.042374 54140.0 177.138016 4119.0 186.055527 4114.0 226.157852 5426.0 227.169006 19058.0 228.161819 2890.0 230.135483 118836.0 230.637314 23053.0 239.164917 3888.0 255.185272 10639.0 256.207703 53334.0 257.202271 2906.0 283.216034 4442.0 285.231995 782054.0 286.235168 77373.0 303.242676 102384.0 304.246185 10644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107524 PEPMASS=172.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-cyclohexylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC1CCCCC1)C(=O)O INCHI=InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m1/s1 INCHIAUX=ORQXBVXKBGUSBA-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107524 SCANS=5090 53.361191 2771.0 55.054852 15634.0 57.987659 2807.0 66.043983 3880.0 67.054367 28372.0 71.929604 14733.0 72.044441 4383.0 72.937332 7147.0 74.096207 3154.0 83.085663 178229.0 89.070633 5216.0 89.939934 116813.0 90.074211 3597.0 92.376892 3443.0 97.101189 5735.0 104.285309 3372.0 107.950233 120616.0 109.101089 175742.0 112.955429 4151.0 113.96376 4958.0 125.761322 3738.0 125.960953 94020.0 126.127579 10103585.0 126.494873 4172.0 130.966187 418479.0 148.976746 680010.0 149.940155 5885.0 171.992722 46758.0 172.132904 1529622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107525 PEPMASS=170.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-cyclohexylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC1CCCCC1)C(=O)O INCHI=InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m1/s1 INCHIAUX=ORQXBVXKBGUSBA-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107525 SCANS=5091 66.762688 2079.0 77.334312 2332.0 82.424957 2430.0 92.406158 3092.0 103.920479 3499.0 116.62381 2323.0 126.880753 8866.0 151.833755 1917.0 170.118622 306521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107526 PEPMASS=450.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-[2-(2-ethoxyphenyl)-6-hydroxy-3-az abicyclo[4.4.0]dec-3-yl]prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)C=Cc1ccc2c(c1)OCO2 INCHI=InChI=1S/C27H31NO5/c1-2-31-22-9-4-3-7-20(22)26-21-8-5-6-14-27(21,30)15-16-28(26)25(29)13-11-19-10-12-23-24(17-19)33-18-32-23/h3-4,7,9-13,17,21,26,30H,2,5-6,8,14-16,18H2,1H3/b13-11+ INCHIAUX=SEAWKEDAGUOXED-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107526 SCANS=5092 63.023529 39425.0 66.405434 35036.0 67.054649 102421.0 73.578743 18782.0 83.085869 28443.0 89.038521 372699.0 91.054382 86122.0 107.049278 189896.0 107.085213 127574.0 109.101051 137402.0 111.080498 567050.0 117.03334 541416.0 119.085007 27086.0 121.064133 34489.0 123.080063 29199.0 131.050034 24130.0 133.064713 47838.0 135.043991 242560.0 135.080276 2782113.0 136.111649 221907.0 136.218521 31683.0 145.028305 6509254.0 145.063385 217962.0 147.043549 297933.0 147.080109 29815.0 149.059464 35891.0 150.090958 175996.0 151.075272 400479.0 154.122421 2215665.0 157.06459 25795.0 159.080032 27486.0 161.0961 42356.0 162.093048 22579.0 163.038788 2938442.0 173.095993 71858.0 175.038818 71005808.0 185.095612 105201.0 186.054642 303485.0 187.111862 44886.0 192.065384 831716.0 199.11174 36928.0 213.126709 30240.0 215.142044 118519.0 218.080841 4455928.0 229.157074 175563.0 233.153183 4152344.0 241.157791 699963.0 247.168701 28500.0 258.184784 7346696.0 259.168793 650030.0 276.19519 4598131.0 300.161316 142517.0 310.143738 87351.0 324.122833 42900.0 328.153351 2947456.0 432.216034 2515453.0 432.284546 43901.0 450.226532 44706504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107527 PEPMASS=472.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-[2-(2-ethoxyphenyl)-6-hydroxy-3-az abicyclo[4.4.0]dec-3-yl]prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)C=Cc1ccc2c(c1)OCO2 INCHI=InChI=1S/C27H31NO5/c1-2-31-22-9-4-3-7-20(22)26-21-8-5-6-14-27(21,30)15-16-28(26)25(29)13-11-19-10-12-23-24(17-19)33-18-32-23/h3-4,7,9-13,17,21,26,30H,2,5-6,8,14-16,18H2,1H3/b13-11+ INCHIAUX=SEAWKEDAGUOXED-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107527 SCANS=5093 53.044609 3489.0 64.136177 4797.0 68.716743 4138.0 69.762253 3672.0 80.299507 4012.0 92.395142 4335.0 136.223999 5072.0 141.212036 4023.0 155.70813 4205.0 210.759567 4501.0 250.119263 40766.0 296.160522 6212.0 383.143036 6186.0 426.156677 5568.0 443.167572 6568.0 469.550262 8201.0 471.201324 7144.0 472.208893 23880334.0 474.892975 7178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107528 PEPMASS=420.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(4-chlorophenoxy)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18ClNO4/c25-17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)26-14-13-22(27)21-15-16-3-1-2-4-23(16)30-24(21)28/h1-12,15,26H,13-14H2 INCHIAUX=FWRCWMGDQYHWCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107528 SCANS=5094 73.967293 3472.0 99.000137 3830.0 104.049133 14234.0 105.057343 39110.0 111.001091 3712.0 122.3703 3373.0 130.065094 7602.0 147.044037 4428.0 171.04454 31491.0 189.054398 518602.0 191.033798 54820.0 197.082397 4225.0 201.054413 119049.0 205.79361 3602.0 205.898468 3567.0 231.04483 4931.0 232.052094 8390030.0 233.054794 32847.0 273.0784 14435.0 274.085938 45904.0 275.092194 32359.0 402.088257 188085.0 407.302063 3383.0 420.095764 214807.0 420.188477 19974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107529 PEPMASS=442.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(4-chlorophenoxy)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18ClNO4/c25-17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)26-14-13-22(27)21-15-16-3-1-2-4-23(16)30-24(21)28/h1-12,15,26H,13-14H2 INCHIAUX=FWRCWMGDQYHWCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107529 SCANS=5095 57.152611 2552.0 58.07848 2679.0 59.003811 2631.0 68.944473 2606.0 73.963364 3319.0 75.926811 2675.0 82.408241 3612.0 101.454453 3110.0 115.530029 3329.0 138.359406 3301.0 142.744995 3489.0 157.993179 2927.0 196.923996 3259.0 197.020599 105969.0 208.56987 3046.0 210.028229 11943.0 211.03627 1514500.0 223.036575 23653.0 229.045731 4508.0 238.047089 5108.0 252.062714 33539.0 300.216309 3177.0 336.037781 5684.0 421.746796 3062.0 442.080841 2843857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107530 PEPMASS=454.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(4-chlorophenoxy)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18ClNO4/c25-17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)26-14-13-22(27)21-15-16-3-1-2-4-23(16)30-24(21)28/h1-12,15,26H,13-14H2 INCHIAUX=FWRCWMGDQYHWCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107530 SCANS=5096 66.761574 2375.0 73.67115 2280.0 73.973267 2744.0 82.420227 3163.0 92.401917 3686.0 112.383553 2505.0 112.985863 13980.0 113.988701 4606.0 128.020157 2425.0 135.05603 2367.0 157.50824 2321.0 204.812576 2606.0 207.912476 4657.0 248.961594 2583.0 249.963013 3209.0 254.005051 3580.0 303.257446 3397.0 317.951721 4059.0 433.973816 4415.0 453.982452 16169.0 454.049438 12616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107531 PEPMASS=464.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(4-chlorophenoxy)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18ClNO4/c25-17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)26-14-13-22(27)21-15-16-3-1-2-4-23(16)30-24(21)28/h1-12,15,26H,13-14H2 INCHIAUX=FWRCWMGDQYHWCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107531 SCANS=5097 61.33382 2517.0 69.191528 2448.0 73.974083 3461.0 81.668663 2608.0 82.422203 2617.0 90.254921 2104.0 136.249756 3192.0 173.061569 2780.0 174.750092 2460.0 191.946671 4157.0 208.431564 11194.0 217.42067 2610.0 218.037735 39027.0 264.103241 4927.0 418.084198 15683.0 420.102905 18724.0 443.974243 4042.0 463.984283 4990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107532 PEPMASS=283.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3 INCHIAUX=VEYNISLTHXQSGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107532 SCANS=5098 50.514778 2402.0 50.741001 2426.0 51.888882 2834.0 61.21394 2613.0 67.480118 2401.0 68.997276 3658.0 72.58889 3309.0 74.03196 2720.0 79.054642 3621.0 87.007858 93346.0 105.018692 4659.0 109.064796 5388.0 115.03894 193955.0 124.361893 2853.0 133.049881 25421.0 136.215225 3397.0 137.058945 9064.0 138.067703 12219.0 139.075424 16298.0 141.01799 4126.0 152.046371 19470.0 154.062347 213679.0 156.041824 12932.0 169.085846 928502.0 180.041077 4860.0 194.360245 4116.0 195.06514 3635012.0 195.773819 2745.0 196.068039 4640.0 209.084915 2974.0 216.273743 2840.0 237.075333 55591.0 283.11618 164333.0 283.14505 20081.0 283.224823 5470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107533 PEPMASS=305.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3 INCHIAUX=VEYNISLTHXQSGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107533 SCANS=5099 60.2673 2200.0 84.959587 4755.0 90.976883 19552.0 100.667992 2603.0 118.661903 2633.0 168.776672 2142.0 171.935043 2718.0 234.317734 2688.0 245.703781 2747.0 290.076111 4264.0 304.678772 5048.0 305.099213 1750506.0 323.108307 4908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107534 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107534 SCANS=5100 57.975189 9755.0 75.783478 2562.0 79.858078 2270.0 82.407043 2449.0 104.298058 3440.0 146.717285 2490.0 153.072083 2991.0 169.066467 11023.0 171.045975 4402.0 173.061234 2991.0 185.06105 3672.0 195.046707 4729.0 197.06105 19687.0 198.031479 4757.0 199.03978 5573.0 200.881256 12505.0 201.337418 2642.0 213.055862 19900.0 223.040604 5412.0 227.035324 5443.0 240.038956 4105.0 241.051208 4575.0 269.045654 2871968.0 273.18924 2466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107535 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107535 SCANS=5101 59.013351 16694.0 73.981339 2319.0 92.415268 3034.0 120.040283 2232.0 136.263382 2231.0 172.886459 8964.0 189.005875 2113.0 200.881363 45984.0 201.14978 49327.0 210.079224 7516.0 213.054642 2740.0 251.165558 8031.0 269.045837 393848.0 269.136139 9771.0 269.175079 18576.0 269.206055 2585.0 271.535553 2405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107536 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107536 SCANS=5102 51.675739 3175.0 57.950748 2964.0 66.740913 2914.0 82.394142 3058.0 82.918602 3396.0 91.054176 3728.0 92.377617 4501.0 104.284241 4064.0 105.033417 52902.0 105.371674 2962.0 131.049652 3674.0 153.017914 87585.0 165.017944 59982.0 174.519287 3787.0 183.027939 7183.0 197.058731 13069.0 215.06955 46785.0 225.053558 16176.0 229.363174 3566.0 242.056732 13754.0 247.057938 4924.0 253.049454 5121.0 269.906219 13272.0 270.04953 6293.0 271.05954 12406165.0 272.219025 14357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107537 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107537 SCANS=5103 52.859558 2372.0 79.077377 2461.0 82.421349 2614.0 86.861931 2913.0 105.03344 23716.0 109.946518 2572.0 122.655121 2699.0 124.090843 3076.0 153.018173 33276.0 165.01828 26852.0 174.417877 3100.0 197.058365 4467.0 215.070038 20113.0 225.052734 3126.0 228.396255 3332.0 236.386658 2961.0 245.390732 3779.0 269.907928 5393.0 270.049316 4521.0 271.060059 5826235.0 272.219086 5887.0 288.931244 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107538 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107538 SCANS=5104 56.166248 2910.0 63.615509 2258.0 66.522636 2223.0 68.81089 2861.0 106.814003 2627.0 136.615143 2626.0 163.779755 2380.0 269.044922 53211.0 357.153931 2794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107539 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107539 SCANS=5105 55.493172 2497.0 58.470772 2188.0 58.706619 2310.0 81.647423 2556.0 92.408592 2722.0 96.832314 2376.0 103.117577 2539.0 104.107719 2340.0 104.318626 2639.0 150.364212 3111.0 206.933823 2905.0 237.569092 2941.0 269.045502 32640.0 314.07428 2440.0 332.240234 2586.0 380.525665 2658.0 520.943726 2957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107540 PEPMASS=448.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-{[4-(2-indolinyl-2-oxoethyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCc5ccccc54)CC3)c2c1 INCHI=InChI=1S/C26H29N3O4/c1-2-32-21-7-8-24-22(16-21)20(15-26(31)33-24)17-27-11-13-28(14-12-27)18-25(30)29-10-9-19-5-3-4-6-23(19)29/h3-8,15-16H,2,9-14,17-18H2,1H3 INCHIAUX=RIOFFQYFQSEETA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107540 SCANS=5106 56.049969 160965.0 58.065578 133120.0 60.538952 3774.0 70.065498 793553.0 72.081131 298299.0 74.383987 4594.0 82.052803 61683.0 82.065353 17484.0 82.397652 5716.0 82.711479 3909.0 84.081009 9915.0 85.076172 23688.0 88.574997 4215.0 92.379478 4596.0 96.068466 14932.0 97.07608 4928903.0 98.083847 440387.0 99.091522 22998.0 104.284218 4594.0 108.698929 4368.0 111.091537 31150.0 132.080658 16561.0 145.620483 4025.0 175.075165 21275.0 189.092148 9152.0 194.117661 4512.0 203.070999 33393.0 216.101395 48157.0 217.087051 15131.0 227.069702 7379.0 230.08046 5968.0 244.096603 113592.0 246.111313 5176.0 256.096619 24067.0 258.112244 148972.0 270.111816 17629.0 272.119324 7441.0 273.159485 9041.0 286.131958 41264.0 299.138824 9911.0 299.810822 5086.0 301.154175 5380431.0 302.507843 5085.0 328.681305 4652.0 337.223999 4069.0 448.222382 10242139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107541 PEPMASS=470.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-{[4-(2-indolinyl-2-oxoethyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCc5ccccc54)CC3)c2c1 INCHI=InChI=1S/C26H29N3O4/c1-2-32-21-7-8-24-22(16-21)20(15-26(31)33-24)17-27-11-13-28(14-12-27)18-25(30)29-10-9-19-5-3-4-6-23(19)29/h3-8,15-16H,2,9-14,17-18H2,1H3 INCHIAUX=RIOFFQYFQSEETA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107541 SCANS=5107 89.430771 2606.0 90.703217 2765.0 118.653481 5847.0 131.203491 3282.0 132.928268 2917.0 266.126465 26142.0 371.48291 3519.0 398.462372 3242.0 470.204803 3954976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107542 PEPMASS=397.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbonylamino)propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27) INCHIAUX=GMUYSWQSSRROPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107542 SCANS=5108 54.21838 2803.0 65.038887 14582.0 68.049713 4576.0 70.065453 448673.0 82.609779 2687.0 91.054298 1261040.0 109.438217 2754.0 120.080528 17523.0 125.150513 2854.0 131.049057 14579.0 132.056931 23231.0 160.111816 535782.0 169.218018 2668.0 187.122375 3947.0 195.951096 2663.0 204.101456 6750.0 206.993042 3755.0 210.127594 27144.0 215.118073 20168.0 217.133453 21979.0 232.096756 24404.0 243.112213 16312.0 245.128967 3994.0 256.132568 153463.0 261.122437 31678.0 270.907257 5246.0 288.91748 4577.0 289.116638 19260.0 302.897095 28151.0 307.178009 3666.0 311.870087 5781.0 311.932007 19438.0 314.895416 4742.0 329.881439 27793.0 351.169922 29270.0 353.185089 1118830.0 355.896484 3884.0 373.937897 27489.0 379.159271 23191.0 396.95105 3611.0 397.17511 56773.0 397.232727 5709.0 403.704926 3055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107543 PEPMASS=395.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbonylamino)propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27) INCHIAUX=GMUYSWQSSRROPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107543 SCANS=5109 56.627689 2458.0 73.969131 2273.0 79.106339 3131.0 82.249352 2474.0 82.418716 3027.0 97.004051 3727.0 107.050163 5010.0 122.024147 2506.0 139.051178 267432.0 146.061203 24703.0 146.938065 4921.0 147.045105 79471.0 150.043625 20034.0 151.051041 41529.0 152.058899 12153.0 167.046127 192570.0 190.927734 16050.0 197.071548 14754.0 200.107773 13229.0 210.025543 3528.0 210.044678 3645.0 211.128708 2577.0 215.082352 25719.0 225.079636 5118.0 225.103394 114486.0 240.865067 2512.0 243.085953 5769.0 243.113892 175816.0 287.103821 1226917.0 326.90329 4217.0 330.980316 26285.0 339.432617 2550.0 394.980927 22028.0 395.161285 262560.0 409.826843 2960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107544 PEPMASS=419.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbonylamino)propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27) INCHIAUX=GMUYSWQSSRROPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107544 SCANS=5110 50.59219 2922.0 61.247898 2829.0 91.054176 53353.0 92.047096 6065.0 98.449463 2958.0 127.598503 3118.0 136.037033 3706.0 142.062286 5671.0 160.111938 48288.0 164.031372 13305.0 164.910141 3024.0 175.036743 29046.0 188.067429 5755.0 198.052872 3402.0 211.687073 3153.0 228.100342 3922.0 243.413162 3209.0 272.088684 579788.0 285.457581 3213.0 375.167694 13445.0 419.156647 4703244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107545 PEPMASS=791.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbonylamino)propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27) INCHIAUX=GMUYSWQSSRROPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107545 SCANS=5111 81.855301 4002.0 81.992447 4772.0 99.097649 3943.0 104.307518 6277.0 107.049767 6249.0 118.68531 3764.0 122.024101 4660.0 136.23613 4582.0 138.043457 9906.0 139.050934 609341.0 146.060837 62862.0 147.044724 155906.0 150.043167 33893.0 151.050964 119139.0 152.05867 24067.0 167.045822 520185.0 174.055511 18213.0 182.09726 9579.0 197.071259 10110.0 199.124207 8224.0 200.107224 32902.0 209.290421 16239.0 214.085709 4246.0 215.081711 39820.0 225.103027 366940.0 243.113556 372749.0 287.103577 2877070.0 395.161133 2802662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107546 PEPMASS=397.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinoly l)]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc1OC INCHI=InChI=1S/C23H28N2O4/c1-23(2,3)22(27)25-12-6-7-15-13-17(9-10-18(15)25)24-21(26)16-8-11-19(28-4)20(14-16)29-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26) INCHIAUX=KIENONKNUZTGNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107546 SCANS=5112 57.070381 822200.0 79.826752 3400.0 83.982391 3585.0 104.327377 4717.0 107.049011 22012.0 109.028526 4145.0 124.041588 7747.0 124.051872 223931.0 132.080795 153213.0 132.092148 4831.0 139.075333 237263.0 147.055313 33142.0 147.091782 75461.0 151.039032 5698.0 165.054626 1541452.0 166.057739 4143.0 175.086502 118591.0 175.103485 5065.0 182.081314 31993.0 209.023315 7219.0 209.044769 7347.0 231.149017 47671.0 259.143738 247383.0 285.122162 20619.0 295.143494 23244.0 298.129883 4532.0 312.14679 33937.0 313.120544 11282.0 313.154114 296736.0 331.572632 3443.0 340.451691 3896.0 364.180298 3693.0 365.183136 4114.0 369.18161 4138.0 379.201965 20317.0 382.1875 24689.0 395.155396 6261.0 397.211823 9142152.0 399.279175 3990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107547 PEPMASS=419.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinoly l)]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc1OC INCHI=InChI=1S/C23H28N2O4/c1-23(2,3)22(27)25-12-6-7-15-13-17(9-10-18(15)25)24-21(26)16-8-11-19(28-4)20(14-16)29-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26) INCHIAUX=KIENONKNUZTGNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107547 SCANS=5113 54.464378 2867.0 64.6082 2896.0 103.929672 3064.0 190.763626 3603.0 334.132233 6474.0 359.184631 3892.0 403.16214 14771.0 404.167603 23742.0 416.981018 7830.0 419.193695 9690760.0 421.423981 7119.0 422.116852 3825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107548 PEPMASS=395.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinoly l)]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc1OC INCHI=InChI=1S/C23H28N2O4/c1-23(2,3)22(27)25-12-6-7-15-13-17(9-10-18(15)25)24-21(26)16-8-11-19(28-4)20(14-16)29-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26) INCHIAUX=KIENONKNUZTGNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107548 SCANS=5114 66.782654 3336.0 82.447151 3782.0 107.013817 4539.0 118.726967 3330.0 118.993408 4666.0 123.009064 6957.0 123.045219 3138.0 130.992966 36502.0 137.024704 5314.0 138.032822 4156.0 146.938797 13368.0 168.989426 14195.0 173.038513 3236.0 180.990341 29934.0 190.928848 19899.0 209.120239 14971.0 257.130615 19251.0 279.087952 6732.0 294.114044 42102.0 295.108246 31179.0 304.987305 3472.0 309.124969 20206.0 310.096466 19026.0 310.132233 192421.0 323.104797 18777.0 330.980164 284109.0 350.985779 6646.0 351.171417 48791.0 354.980042 16516.0 364.143646 33541.0 365.150879 595824.0 367.165375 39557.0 374.984619 17023.0 379.166656 571577.0 380.174469 412688.0 395.197968 6835553.0 438.045135 3279.0 454.574036 3256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107549 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinoly l)]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc1OC INCHI=InChI=1S/C23H28N2O4/c1-23(2,3)22(27)25-12-6-7-15-13-17(9-10-18(15)25)24-21(26)16-8-11-19(28-4)20(14-16)29-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26) INCHIAUX=KIENONKNUZTGNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107549 SCANS=5115 79.319122 2511.0 110.932129 2464.0 125.028343 2348.0 146.283493 2555.0 147.605743 2214.0 174.956329 13307.0 247.922577 2520.0 266.987701 4686.0 303.839142 2467.0 304.913849 26456.0 310.126801 2847.0 316.982361 47415.0 336.989746 22561.0 354.98233 2917.0 356.994995 16709.0 365.15152 3509.0 379.165527 10302.0 380.173828 4737.0 380.981506 3447.0 395.197723 338847.0 400.984253 3163.0 420.98526 4641.0 440.996338 26215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107550 PEPMASS=294.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22) INCHIAUX=VAYRSTHMTWUHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107550 SCANS=5116 52.96806 2651.0 63.396931 2453.0 97.428207 2860.0 100.196571 2782.0 130.630768 2940.0 146.024796 75547.0 154.673508 2410.0 158.508987 5528.0 158.522034 3215.0 159.032761 3796755.0 159.559738 3619.0 178.394073 2720.0 191.939438 2473.0 219.293747 3119.0 234.045471 3245.0 250.087387 90969.0 264.068085 2961.0 293.987213 26674.0 294.077515 169141.0 323.298218 2599.0 336.141144 2671.0 416.515961 2900.0 481.068329 2742.0 542.310486 2924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107551 PEPMASS=296.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22) INCHIAUX=VAYRSTHMTWUHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107551 SCANS=5117 66.743301 2474.0 67.313568 2688.0 76.81086 2882.0 84.508377 2472.0 91.054123 3500.0 103.054077 83974.0 130.028656 43800.0 131.049088 28797.0 133.029144 2820.0 136.214249 4017.0 148.038773 14114.0 157.973953 2741.0 179.085205 3303.0 182.060074 4296.0 195.079971 14931.0 205.064148 24079.0 210.91922 4745.0 222.092117 6294.0 223.075058 78005.0 232.075317 619366.0 233.061615 3688.0 250.085876 2744176.0 278.080536 116585.0 296.090729 28936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107552 PEPMASS=340.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid CollisionEnergy:102040" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22) INCHIAUX=VAYRSTHMTWUHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107552 SCANS=5118 62.982059 12066.0 71.530418 2157.0 72.404953 2446.0 92.374702 2793.0 136.206238 2373.0 192.002869 19035.0 205.010803 350631.0 225.974258 2541.0 266.970673 2744.0 296.064758 10478.0 314.077362 3270.0 340.054962 1154853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107553 PEPMASS=340.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22) INCHIAUX=VAYRSTHMTWUHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107553 SCANS=5119 58.436699 1984.0 67.821007 2300.0 70.055313 2093.0 74.003433 2171.0 82.407372 3629.0 86.904198 2031.0 157.985214 2132.0 159.032623 70267.0 163.271408 2282.0 208.017593 2877.0 208.038269 11901.0 220.657562 2179.0 248.572037 2368.0 251.865341 2418.0 294.07666 26929.0 316.407562 2346.0 323.817139 2217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107554 PEPMASS=471.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methylphenyl)sulfonyl]-1-({[(4-methylphenyl)sulfonyl]amino}methyl)-1,2,3 ,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NCC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H26N2O4S2/c1-18-7-11-21(12-8-18)31(27,28)25-17-24-23-6-4-3-5-20(23)15-16-26(24)32(29,30)22-13-9-19(2)10-14-22/h3-14,24-25H,15-17H2,1-2H3 INCHIAUX=HGLYYRPUZKSRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107554 SCANS=5120 53.039169 4450.0 55.018471 13107.0 65.039047 122417.0 67.054733 66942.0 67.957069 3326.0 77.903801 4047.0 91.054337 117185.0 91.060204 5350.0 95.04924 26488.0 105.069672 18297.0 109.064873 106480.0 115.054337 35927.0 116.06205 31142.0 117.069847 119311.0 119.06041 138619.0 128.06221 7678.0 129.069855 14405.0 130.065048 42688.0 132.080795 881783.0 133.088455 6909.0 136.199921 5390.0 139.021469 15010.0 143.072906 8693.0 144.080811 3518970.0 145.088593 1028230.0 146.096359 9233.0 155.016068 706073.0 157.076111 7012.0 157.957428 3914.0 159.091919 36108.0 160.076065 18214.0 160.099777 18452.0 161.107269 549731.0 223.054428 27110.0 235.8936 3525.0 236.143341 5026.0 242.065628 3682.0 257.979492 3823.0 286.089417 88881.0 299.097168 5259.0 300.104919 4998414.0 315.116425 30256.0 316.12381 160629.0 408.84256 4898.0 471.140442 5239665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107555 PEPMASS=493.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methylphenyl)sulfonyl]-1-({[(4-methylphenyl)sulfonyl]amino}methyl)-1,2,3 ,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NCC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H26N2O4S2/c1-18-7-11-21(12-8-18)31(27,28)25-17-24-23-6-4-3-5-20(23)15-16-26(24)32(29,30)22-13-9-19(2)10-14-22/h3-14,24-25H,15-17H2,1-2H3 INCHIAUX=HGLYYRPUZKSRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107555 SCANS=5121 65.377487 3740.0 73.950241 3259.0 82.392838 3326.0 139.021179 7580.0 154.062576 21902.0 155.016296 14385.0 157.965607 3527.0 169.687225 3283.0 178.005859 15982.0 182.421951 3054.0 202.460022 3495.0 206.025253 14448.0 286.089355 55337.0 288.923553 7225.0 424.893219 4391.0 493.122345 7089334.0 511.131439 5084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107556 PEPMASS=469.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-methylphenyl)sulfonyl]-1-({[(4-methylphenyl)sulfonyl]amino}methyl)-1,2,3 ,4-tetrahydroisoquinoline CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NCC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H26N2O4S2/c1-18-7-11-21(12-8-18)31(27,28)25-17-24-23-6-4-3-5-20(23)15-16-26(24)32(29,30)22-13-9-19(2)10-14-22/h3-14,24-25H,15-17H2,1-2H3 INCHIAUX=HGLYYRPUZKSRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107556 SCANS=5122 50.98428 2450.0 63.962059 56470.0 63.965591 3414.0 68.995453 2916.0 82.40918 2804.0 106.06649 17501.0 107.050034 5211.0 136.224976 3384.0 155.017273 954612.0 168.989487 7115.0 170.028107 526253.0 170.987747 3243.0 201.362656 3104.0 204.989365 4137.0 220.984085 4383.0 242.985443 5807.0 266.986786 14482.0 270.978973 4245.0 282.980713 5085.0 304.040558 2990.0 304.983307 4566.0 316.577515 2871.0 316.983063 12781.0 332.976959 14976.0 336.599274 3203.0 352.984985 3530.0 354.983276 4962.0 359.983002 3756.0 382.973969 21264.0 402.97934 3509.0 404.975281 28025.0 420.972076 6866.0 428.977692 28028.0 448.972992 46972.0 468.974487 141827.0 469.125793 1161769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107557 PEPMASS=505.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-methylphenyl)sulfonyl]-1-({[(4-methylphenyl)sulfonyl]amino}methyl)-1,2,3 ,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NCC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H26N2O4S2/c1-18-7-11-21(12-8-18)31(27,28)25-17-24-23-6-4-3-5-20(23)15-16-26(24)32(29,30)22-13-9-19(2)10-14-22/h3-14,24-25H,15-17H2,1-2H3 INCHIAUX=HGLYYRPUZKSRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107557 SCANS=5123 52.33115 2503.0 53.905571 2814.0 71.662971 2392.0 72.726677 2962.0 82.404503 2792.0 85.13414 2746.0 92.384697 3083.0 103.066002 2234.0 104.294243 2767.0 118.664391 2945.0 119.06472 2529.0 130.037994 3486.0 136.223602 3051.0 148.085205 2792.0 148.820862 2572.0 155.016571 3371.0 164.927933 6419.0 171.011932 5080.0 174.956451 18508.0 207.809204 7204.0 232.915253 5805.0 242.942947 4628.0 242.986938 4016.0 254.987167 4096.0 300.902252 5595.0 300.970459 16150.0 303.255249 3644.0 304.98468 11232.0 317.486511 2790.0 340.983551 4310.0 354.97934 15186.0 368.890747 5413.0 368.955566 4843.0 378.980621 3260.0 417.076355 2972.0 420.973785 3818.0 464.974762 5753.0 469.12439 20185.0 484.980194 11375.0 504.982178 57644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107558 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=50-22-6 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107558 SCANS=5124 54.553829 196178.0 58.217072 186520.0 69.224533 225338.0 79.05452 364379.0 81.07019 1178810.0 83.049553 1381883.0 87.044533 369166.0 91.054817 402234.0 92.383667 202271.0 93.070297 1642744.0 95.086502 1505474.0 97.06517 5332257.0 99.044189 286870.0 101.059723 1725524.0 104.293129 289391.0 105.070053 892853.0 107.049316 243764.0 107.086014 2249150.0 109.065063 2699651.0 109.101173 341799.0 111.126732 266859.0 117.070099 232707.0 119.085854 1562866.0 121.064957 10192906.0 121.101219 874867.0 123.080498 4750541.0 129.069534 395463.0 129.618835 199389.0 131.08548 1234912.0 133.101074 2393296.0 135.080276 2246199.0 135.116714 953173.0 137.096207 443727.0 143.085648 847614.0 144.785919 198051.0 145.101028 2214908.0 147.079758 1133823.0 147.116745 1346047.0 149.096024 1036556.0 149.13237 331355.0 153.090866 259977.0 155.085739 255188.0 157.101044 2105097.0 159.079605 460364.0 159.117249 1699659.0 161.096252 1506928.0 161.13179 428701.0 163.111298 2380626.0 169.101501 936256.0 171.116562 2555481.0 173.095963 963290.0 173.132492 972104.0 175.111343 2197087.0 177.126785 1102082.0 183.116791 489037.0 185.095383 218242.0 185.132233 1393975.0 187.111176 1047247.0 187.147705 241730.0 189.127136 1636446.0 193.122528 1309471.0 195.11763 365936.0 195.136856 257378.0 197.132416 1406669.0 199.111542 290225.0 199.147888 328240.0 201.12709 836266.0 203.14444 272927.0 209.130859 949954.0 210.765244 341699.0 211.112 282334.0 211.14827 1324432.0 213.125626 390021.0 215.142685 463855.0 219.138382 307776.0 223.148102 504949.0 225.163361 322465.0 227.142365 266501.0 229.121246 280000.0 229.158371 1515854.0 233.152771 804738.0 235.148071 894150.0 237.126755 221763.0 237.162399 242134.0 239.142853 867705.0 241.159805 1566983.0 243.174622 321668.0 245.153336 386364.0 251.144699 361108.0 251.178406 1117092.0 253.158829 1473608.0 253.196274 226633.0 255.173538 314782.0 263.179535 238372.0 265.161499 658360.0 265.194977 1357174.0 267.173706 986256.0 269.188354 2356332.0 271.168182 849938.0 271.204956 808593.0 275.179169 1358278.0 281.189484 1265544.0 283.1698 313465.0 283.205536 440329.0 293.189148 7225486.0 299.199371 356592.0 311.199982 9518618.0 321.64151 217886.0 329.210632 26004540.0 347.22113 114771312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107559 PEPMASS=381.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=50-22-6 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107559 SCANS=5125 82.409157 26897.0 83.087273 14502.0 103.947029 17955.0 187.37381 17330.0 208.97879 67101.0 286.820831 19727.0 330.717865 14800.0 381.184357 732487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107560 PEPMASS=383.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25) INCHIAUX=UCESPARULGXJHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107560 SCANS=5126 71.705482 3062.0 75.04422 5410.0 98.698334 3488.0 104.29451 2921.0 123.080566 3588.0 130.06517 99699.0 136.051987 7293.0 136.217239 3745.0 143.07338 23092.0 144.080765 930629.0 146.060501 30914.0 154.064896 32749.0 159.091553 16754.0 166.062378 150020.0 167.06987 26187.0 169.07518 5222.0 171.075043 7213.0 171.091629 170687.0 178.062561 34921.0 178.078568 3378.0 178.086624 4523.0 179.069458 4157.0 181.085861 826210.0 188.071075 30751.0 196.097 93714.0 204.080948 18327.0 210.111771 30919.0 215.081894 44426.0 218.09639 5965.0 232.077087 5547.0 234.091522 17272.0 236.106781 16679.0 237.340652 3334.0 246.092056 5655.0 247.098862 165525.0 248.073044 4981.0 248.106628 30279.0 252.10144 5447.0 254.101761 49069.0 262.086029 55127.0 263.093781 136346.0 264.102448 24652.0 266.117096 4651.0 277.10968 51264.0 278.117188 576686.0 279.093262 5109.0 279.124756 96440.0 280.097137 49282.0 280.129669 5214.0 288.649475 3196.0 294.111938 132958.0 295.120361 53327.0 296.127655 253987.0 308.127563 94020.0 309.101471 3228.0 309.135284 232275.0 310.143219 1733091.0 311.137604 6662.0 337.1539 4083.0 339.170929 27918.0 383.159576 2881564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107561 PEPMASS=381.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25) INCHIAUX=UCESPARULGXJHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107561 SCANS=5127 72.00882 456915.0 89.09108 2879.0 92.050507 799480.0 92.380653 3527.0 104.289108 3394.0 104.863876 3113.0 116.050629 250431.0 118.658173 3251.0 123.045692 4318.0 136.040588 5184.0 137.263367 2940.0 138.032623 17335.0 138.499527 3479.0 139.040604 3007.0 142.066833 4034.0 153.055954 46152.0 156.069366 32751.0 166.063675 3979.0 167.061676 31507.0 169.077301 196257.0 208.098206 3415.0 213.067551 6076.0 217.077377 6649.0 224.8452 2898.0 230.082504 5161.0 245.108276 6605.0 246.055603 5867.0 248.07106 5975.0 249.08017 4909.0 252.088455 61527.0 259.06369 3260.0 263.056915 5680.0 264.104004 7061.0 265.074158 18250.0 274.088684 4202.0 275.083618 205463.0 276.091187 47880.0 278.082489 46995.0 280.098358 69661.0 280.132385 4874.0 289.100098 22084.0 290.081329 25550.0 290.111328 97432.0 291.080933 8640.0 291.114288 108218.0 292.086639 23978.0 293.106415 60439.0 303.116608 4084.0 305.094177 36891.0 305.133606 41846.0 306.114685 6015.0 307.1091 166316.0 308.129059 42670.0 309.124115 7126.0 320.129059 44176.0 321.123749 7278.0 322.134033 14431.0 335.140503 270147.0 337.156189 1162176.0 381.145935 1470343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107562 PEPMASS=405.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25) INCHIAUX=UCESPARULGXJHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107562 SCANS=5128 50.96069 2441.0 53.10331 2283.0 55.04113 2329.0 62.266399 2323.0 67.539284 2666.0 73.573463 2673.0 82.396507 2598.0 85.785896 2350.0 96.005859 27919.0 104.28273 3765.0 110.042442 2465.0 128.046066 2494.0 136.205902 3632.0 211.507629 3018.0 310.145081 10212.0 332.125214 576016.0 350.136017 15647.0 373.152222 12340.0 405.141418 131776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107563 PEPMASS=427.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25) INCHIAUX=UCESPARULGXJHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107563 SCANS=5129 50.264778 2504.0 55.161659 2578.0 65.167679 2682.0 71.136711 2336.0 73.959251 3257.0 74.287521 2671.0 92.050423 3675.0 92.38427 2439.0 172.3004 2591.0 208.542877 9116.0 215.020935 2170.0 303.250305 3977.0 324.127289 2981.0 337.155884 12701.0 381.147552 45000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107564 PEPMASS=175.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107564 SCANS=5130 53.47781 2619.0 92.388969 3313.0 102.970978 4817.0 118.966179 627214.0 131.050308 37135.0 131.091614 2733.0 133.028992 25371.0 133.953552 11003.0 146.494949 4442.0 146.961105 4566119.0 147.044952 18151.0 147.965714 3302.0 148.965103 6255.0 156.944199 18424.0 159.047882 3425.0 161.947647 27758.0 174.435211 4582.0 174.955978 428614.0 175.039948 3317161.0 175.649353 3468.0 190.95015 12368.0 194.281311 3086.0 203.426559 3447.0 205.432922 2873.0 211.67955 2996.0 253.628784 3108.0 276.782898 2706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107565 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107565 SCANS=5131 52.767632 3208.0 55.01825 11484.0 55.93486 11236.0 68.997513 20606.0 79.054443 40577.0 81.069893 14865.0 82.39682 3929.0 88.968117 4752.0 91.054291 16024.0 93.069733 13802.0 103.053963 38954.0 104.282539 4366.0 105.069801 416252.0 107.048851 5883.0 115.053719 21548.0 121.064568 160379.0 128.950958 45049.0 131.001999 3902.0 131.048645 11076.0 133.064407 102780.0 135.94516 14897.0 145.508865 37297.0 146.961533 28292.0 148.051575 15880.0 149.012131 19084.0 149.059586 47868.0 153.515656 6258.0 153.937515 6344.0 153.955353 6653.0 154.016113 16871.0 154.514328 185619.0 158.960876 3975.0 162.030609 3884.0 166.021332 12532.0 176.047394 22776.0 176.447571 14897.0 177.054443 12355098.0 177.664627 15647.0 177.681732 3731.0 225.112091 3175.0 280.439148 3800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107566 PEPMASS=175.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107566 SCANS=5132 65.229584 108587.0 66.737183 128002.0 66.741386 129959.0 73.949272 120333.0 80.467209 119485.0 104.276039 112491.0 118.96624 175312.0 131.050278 1596503.0 133.02948 852147.0 136.74408 115673.0 145.539703 105449.0 146.961334 1851163.0 147.045303 683207.0 162.196335 93839.0 175.040283 118319696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107567 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107567 SCANS=5133 79.05484 83135.0 82.378677 82848.0 91.054588 103275.0 92.353554 93790.0 96.428963 81049.0 103.054207 149759.0 104.256767 86958.0 104.455833 72989.0 105.07003 1770087.0 121.065041 759214.0 128.950882 123594.0 133.065048 524358.0 136.177383 78940.0 145.508926 324985.0 149.059906 87284.0 154.514389 1351686.0 166.022079 177696.0 176.046555 100939.0 177.05484 69008080.0 212.942245 114334.0 264.302948 78211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107568 PEPMASS=199.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107568 SCANS=5134 59.441238 1769.0 66.74366 2201.0 66.747276 2014.0 72.044823 2383.0 73.951393 2425.0 74.096733 115150.0 83.086151 2783.0 92.374191 2528.0 100.075378 32514.0 100.918541 1960.0 106.991837 8859.0 109.05603 1835.0 119.325851 2313.0 125.002663 19898.0 155.534073 3311.0 158.002945 12583.0 163.609192 2337.0 168.729401 1917.0 174.985764 2841.0 175.984802 11250.0 176.013229 4592.0 185.503204 2307.0 192.449219 2392.0 199.001678 4510.0 199.036362 48887.0 199.18042 57217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107569 PEPMASS=351.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107569 SCANS=5135 51.961189 2040.0 82.410568 2630.0 92.390053 3146.0 94.363457 2168.0 104.296928 2271.0 136.23027 2532.0 170.092743 2658.0 175.039856 5557.0 339.168427 2494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107570 PEPMASS=363.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 1-phenylpyrrolo[2,1-c]piperazin-2-yl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCn3cccc3C2c2ccccc2)cc1OC INCHI=InChI=1S/C22H22N2O3/c1-26-19-11-10-17(15-20(19)27-2)22(25)24-14-13-23-12-6-9-18(23)21(24)16-7-4-3-5-8-16/h3-12,15,21H,13-14H2,1-2H3 INCHIAUX=NNYOTTJMSLOBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107570 SCANS=5136 53.03931 3926.0 56.55386 2985.0 64.014488 3254.0 68.997063 3386.0 73.940552 4565.0 79.054359 12110.0 90.976379 2819.0 92.364067 3774.0 94.041229 5172.0 98.03627 4022.0 109.028343 10949.0 109.064377 6824.0 122.036461 11979.0 126.031342 3892.0 155.071136 23483.0 156.080994 21171.0 165.054626 5270554.0 166.988144 2794.0 167.059814 5071.0 169.811035 3095.0 197.108261 3719.0 208.09671 246713.0 242.079987 5174.0 258.112274 202479.0 290.074188 3735.0 296.12854 20879.0 363.1698 1514518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107571 PEPMASS=385.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 1-phenylpyrrolo[2,1-c]piperazin-2-yl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCn3cccc3C2c2ccccc2)cc1OC INCHI=InChI=1S/C22H22N2O3/c1-26-19-11-10-17(15-20(19)27-2)22(25)24-14-13-23-12-6-9-18(23)21(24)16-7-4-3-5-8-16/h3-12,15,21H,13-14H2,1-2H3 INCHIAUX=NNYOTTJMSLOBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107571 SCANS=5137 66.252022 2403.0 67.055298 2688.0 78.360008 3019.0 80.45623 2417.0 82.390419 2241.0 84.827271 2444.0 104.708771 2451.0 141.212555 2789.0 168.470261 2707.0 187.518845 2602.0 234.471436 3543.0 385.151794 2186879.0 403.16684 3686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107572 PEPMASS=602.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=IFUYCTDUAFKKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107572 SCANS=5138 55.054611 20909.0 57.070412 10392.0 59.049549 4500.0 65.039146 4938.0 67.054688 38257.0 67.159737 4032.0 69.070374 58042.0 71.085907 5924.0 76.33181 4326.0 79.054329 26655.0 81.070236 247037.0 81.075562 9682.0 82.387543 4587.0 83.049507 97623.0 83.085678 58992.0 91.054207 35089.0 93.070038 101626.0 95.049599 36899.0 95.085732 475579.0 97.064987 40926.0 97.101357 42041.0 105.069977 141937.0 107.048843 6752.0 107.085617 267515.0 108.08091 49742.0 109.064903 38068.0 109.093193 7989.0 109.101303 215203.0 111.080116 24948.0 111.116798 17034.0 119.085663 426812.0 121.064796 26386.0 121.101303 335184.0 123.080551 42927.0 123.116928 141769.0 125.096222 8280.0 131.085587 30039.0 133.101273 314745.0 134.059937 34615.0 135.080246 54321.0 135.116913 333766.0 137.095978 18587.0 137.132446 85077.0 139.111786 29448.0 143.085754 20168.0 145.101303 64380.0 147.080246 26030.0 147.116913 229100.0 149.083557 8581.0 149.096207 167341.0 149.132553 86838.0 151.112015 10243.0 157.101135 58610.0 159.079437 6194.0 159.116745 97987.0 161.096115 89965.0 161.118652 9321.0 161.132553 155156.0 163.111359 34473.0 163.147705 43646.0 165.127274 6432.0 171.116882 51823.0 173.096161 6861.0 173.132645 195687.0 175.112167 75348.0 175.148178 693575.0 176.10733 9328.0 177.127258 10748.0 177.163773 135792.0 183.116699 6127.0 185.132401 30809.0 187.14801 71758.0 189.127869 35827.0 189.163773 1442586.0 191.143219 24299.0 191.179413 240356.0 197.132309 27147.0 199.148132 186817.0 201.127151 24963.0 201.163895 67454.0 203.143753 28883.0 203.17897 23332.0 207.173401 9849.0 207.651367 13561.0 207.67366 8457.0 211.147797 29791.0 213.16391 52581.0 215.143448 71064.0 215.178085 58563.0 216.138535 8759.0 217.158783 711579.0 219.175659 33297.0 225.163834 18739.0 227.179352 41913.0 229.159042 17012.0 229.196259 19011.0 230.153366 47644.0 231.174698 28931.0 233.188339 6778.0 235.168564 36886.0 239.178467 18824.0 241.195404 28948.0 242.1539 9145.0 243.210739 23837.0 244.170609 9139.0 245.191925 33096.0 251.177734 5895.0 253.194839 75842.0 255.1763 6658.0 255.210358 22188.0 256.171051 7783.0 257.190338 42793.0 258.185547 31490.0 263.163818 7110.0 265.195587 6256.0 267.209198 37617.0 269.190674 6037.0 270.183472 9871.0 271.205841 161616.0 277.179504 115470.0 279.211151 7918.0 281.226074 9624.0 283.206451 16077.0 285.221375 26066.0 296.201202 6276.0 306.222717 6539.0 307.239288 6907.0 310.217041 27233.0 311.234802 8015.0 319.240753 8511.0 321.256744 6588.0 324.231842 392939.0 326.246613 51407.0 333.258667 6444.0 342.243713 37006.0 352.226776 19168.0 366.239594 6306.0 389.319824 98136.0 404.293427 4972.0 406.273254 37328.0 407.330505 196578.0 418.271606 8315.0 449.342957 24284.0 467.35202 442527.0 524.391296 32320.0 542.397339 96038.0 561.166687 8017.0 587.394287 7615.0 598.595947 16231.0 602.420593 12931386.0 606.277405 9530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107573 PEPMASS=1203.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=IFUYCTDUAFKKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107573 SCANS=5139 83.049423 332187.0 83.085854 233378.0 91.054382 343938.0 93.07003 643437.0 95.049423 183464.0 95.085693 2898497.0 97.064987 217146.0 97.10141 227971.0 103.054512 22423.0 105.069908 1131188.0 106.064491 17675.0 107.048866 71565.0 107.085533 1576514.0 108.080917 320090.0 109.064819 181131.0 109.101219 1347783.0 111.080437 145694.0 111.116783 66728.0 115.054321 23806.0 117.069397 37598.0 119.085541 2954824.0 121.064796 152200.0 121.101181 2278391.0 123.08049 219234.0 123.116692 772198.0 125.095863 82227.0 131.085434 176168.0 133.064651 27624.0 133.101166 2107850.0 134.060028 232495.0 135.0802 295444.0 135.11676 2298477.0 137.096558 120673.0 137.132431 564563.0 139.111404 168024.0 142.077011 25702.0 143.085464 194236.0 145.101196 434040.0 147.08078 155793.0 147.116776 1647923.0 149.083466 31314.0 149.096008 665594.0 149.132507 642982.0 151.111404 72442.0 151.148041 32420.0 153.126114 17629.0 155.086182 24789.0 156.094116 20613.0 157.101059 366290.0 159.080231 14883.0 159.116745 660946.0 160.126099 16666.0 161.081253 29429.0 161.096313 694557.0 161.132385 1197000.0 163.111496 229966.0 163.148041 333386.0 165.127121 28399.0 169.100876 31790.0 171.116974 359780.0 173.096344 60994.0 173.132507 1488114.0 175.112259 490615.0 175.148087 6223863.0 176.107315 79910.0 177.127075 96558.0 177.163742 1068622.0 179.14212 27193.0 183.116806 89855.0 184.123642 20159.0 185.132141 210268.0 187.111496 71831.0 187.14801 564727.0 189.125961 279061.0 189.163681 13169856.0 191.142624 99204.0 191.179276 2351004.0 193.157486 18264.0 197.13205 170498.0 199.148056 1627635.0 201.127304 90609.0 201.163467 661302.0 203.143356 201457.0 203.178467 206409.0 205.158966 16808.0 205.193451 19907.0 206.635849 30548.0 206.65387 25618.0 207.174896 124980.0 209.133011 25598.0 209.188797 18242.0 211.148453 188217.0 213.128876 19674.0 213.163742 377147.0 215.143585 490782.0 215.179153 559652.0 216.137955 97745.0 217.158661 7282201.0 219.174637 326591.0 223.147873 37009.0 225.164337 130054.0 227.142487 30426.0 227.179947 350025.0 228.140564 20018.0 229.157883 126359.0 229.195526 198816.0 230.154068 413897.0 231.174698 254084.0 233.189651 85025.0 235.168991 347200.0 237.164703 22360.0 239.180832 119824.0 241.195602 244868.0 242.153625 69827.0 243.174728 96690.0 243.210312 231897.0 243.323166 16719.0 244.169815 81442.0 245.158478 50704.0 245.189865 381713.0 247.204147 17619.0 251.179474 62756.0 253.194794 552388.0 255.176636 26313.0 255.209961 177317.0 256.170197 97392.0 257.18985 237926.0 257.225647 35592.0 258.186096 144291.0 259.20694 137924.0 263.164368 96345.0 265.194794 101949.0 267.210419 371812.0 268.168671 25396.0 269.189728 115752.0 269.226166 147916.0 270.184662 148253.0 271.205505 1354969.0 273.221313 107751.0 277.179352 1297824.0 279.211273 97409.0 281.191559 27256.0 281.226624 119085.0 282.184326 25961.0 283.206635 172471.0 283.240112 34961.0 285.220917 332992.0 287.238281 23822.0 291.210907 23185.0 293.22644 101448.0 295.243073 36039.0 296.202118 77755.0 297.219513 77423.0 298.215057 37802.0 299.201141 58319.0 299.236572 82029.0 305.226593 30282.0 306.221466 27231.0 307.241089 84768.0 308.200531 22165.0 309.219055 28501.0 309.259369 30382.0 310.217316 194705.0 311.234589 140928.0 312.228638 24324.0 313.251465 35180.0 319.240997 95744.0 321.258057 29307.0 322.220154 19460.0 323.237366 31416.0 324.23175 4470011.0 325.252686 32607.0 326.247345 714146.0 327.268829 28351.0 333.258087 102780.0 334.214294 146297.0 337.250122 20065.0 338.248627 34598.0 339.268677 33994.0 342.242645 109482.0 345.236542 28302.0 347.27536 37970.0 349.28949 27610.0 350.211334 63766.0 351.266998 29368.0 352.22525 186517.0 363.302887 26399.0 366.242126 94337.0 374.247711 28738.0 376.261932 37571.0 379.336639 32957.0 380.259491 22920.0 388.260986 66110.0 389.319611 1239993.0 391.332642 21903.0 392.260223 32468.0 402.277527 26359.0 404.294373 32371.0 406.274506 465392.0 407.330688 1975768.0 418.277435 138745.0 420.286407 22094.0 425.340668 70055.0 435.326202 24857.0 442.316284 34559.0 449.341797 315475.0 467.351868 3604835.0 524.391357 267758.0 542.398987 2936786.0 560.409485 24729.0 584.410645 30675.0 598.51947 22279.0 598.62616 68330.0 602.42041 97373552.0 603.424377 221840.0 606.243103 71327.0 643.448975 511787.0 647.475464 67970.0 675.498596 29991.0 1143.796021 237310.0 1203.833374 38698424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107574 PEPMASS=600.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=IFUYCTDUAFKKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107574 SCANS=5140 90.933273 18246.0 92.389267 4722.0 103.738983 3405.0 106.066116 90346.0 136.226212 4134.0 146.92337 4648.0 188.107712 9079.0 192.929199 20174.0 212.3909 5620.0 219.556732 3876.0 260.916504 9604.0 328.903931 22000.0 373.220154 3650.0 396.890656 31150.0 451.321564 43726.0 453.490234 4787.0 464.878876 18027.0 465.336548 22491.0 467.356262 5308.0 540.384949 238375.0 580.972534 15999.0 584.376831 20380.0 596.564758 6859.0 600.406616 11874849.0 600.965088 79173.0 604.281738 6044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107575 PEPMASS=646.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=IFUYCTDUAFKKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107575 SCANS=5141 56.337139 2754.0 73.824707 3142.0 73.960136 3248.0 85.744164 2970.0 92.38401 3559.0 102.956741 7063.0 106.065849 11301.0 107.666412 3085.0 112.985474 4373.0 135.328354 3137.0 209.897903 3657.0 209.917328 3003.0 210.241074 3016.0 238.8358 12356.0 259.509521 3118.0 306.824341 12010.0 374.809692 4280.0 409.525146 3253.0 485.468353 3244.0 540.382263 11799.0 600.406311 877696.0 646.407837 37125.0 646.973022 4289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107576 PEPMASS=450.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C21H24BrNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=GWPFFRCJJVYBJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107576 SCANS=5142 50.757259 3757.0 58.696678 3242.0 62.1562 2690.0 73.956123 3320.0 100.86013 3196.0 104.290703 3999.0 118.657204 4926.0 160.076096 4362.0 161.084488 7408.0 188.070297 17498.0 198.822113 3309.0 206.081039 3656483.0 228.953079 3147.0 248.127792 4292993.0 249.134705 3719.0 295.082642 3876.0 346.006226 4667.0 375.009247 7029.0 390.033081 124587.0 408.024353 6348.0 450.089752 147884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107577 PEPMASS=448.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C21H24BrNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=GWPFFRCJJVYBJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107577 SCANS=5143 51.816631 2771.0 59.391079 2587.0 60.54636 3104.0 78.918587 638268.0 96.939377 3219.0 118.670128 2771.0 136.231598 3124.0 148.040817 3523.0 158.060883 12824.0 160.076599 41767.0 185.93222 765772.0 200.955734 259935.0 203.059341 37987.0 204.066895 23918.0 235.048981 21495.0 246.113678 236716.0 266.082275 3701.0 293.071167 3678.0 357.974121 3256.0 388.018738 11918.0 416.271912 3443.0 448.076569 2419129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107578 PEPMASS=472.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C21H24BrNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=GWPFFRCJJVYBJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107578 SCANS=5144 50.81403 2692.0 50.966511 2841.0 66.742844 3244.0 71.254837 3086.0 77.42408 2988.0 82.398537 3570.0 84.447647 3211.0 97.944809 2895.0 98.035889 3507.0 104.286743 3553.0 110.79953 3107.0 164.412338 3536.0 184.07338 35592.0 190.712372 3485.0 228.063171 71265.0 266.979767 3650.0 430.025482 220873.0 469.425049 4409.0 471.058716 4955.0 472.072449 6379481.0 474.745026 5397.0 490.082581 48819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107579 PEPMASS=494.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C21H24BrNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=GWPFFRCJJVYBJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107579 SCANS=5145 53.964951 2611.0 61.102589 2319.0 78.918587 10564.0 92.39122 3076.0 100.275368 2655.0 118.676163 2277.0 164.148148 2324.0 165.543976 2774.0 184.615112 2615.0 185.932053 15109.0 357.923126 10889.0 425.912903 3540.0 448.076874 54988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107580 PEPMASS=276.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,5-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cc(Cl)ccc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-10(15)6-14-11(16)8-5-7(12)3-4-9(8)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=JDSIJRBVXPRIHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107580 SCANS=5146 63.849312 3055.0 66.455658 2784.0 67.584503 2854.0 68.84343 2899.0 73.941231 3709.0 84.984016 21162.0 99.986908 7825.0 108.984192 7491.0 120.960037 6359.0 137.986557 3565.0 144.961411 19501.0 172.367584 11189.0 172.955414 7467261.0 173.545578 12639.0 185.987137 73929.0 190.96582 85415.0 197.945374 4051.0 201.240295 3559.0 201.981873 2431426.0 211.983475 15603.0 219.992599 88136.0 229.976669 2917907.0 243.009018 5643.0 252.871506 7826.0 258.008057 176341.0 258.039001 5785.0 262.039673 28930.0 266.545593 3256.0 276.018341 415633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107581 PEPMASS=298.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,5-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cc(Cl)ccc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-10(15)6-14-11(16)8-5-7(12)3-4-9(8)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=JDSIJRBVXPRIHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107581 SCANS=5147 51.49538 2029.0 53.89616 1877.0 58.80006 2164.0 77.06691 2119.0 92.372589 3016.0 104.280342 3962.0 118.648643 2850.0 136.205246 2500.0 168.174194 2376.0 172.955399 9867.0 184.481827 2384.0 211.631607 2353.0 219.52037 2237.0 271.67514 2285.0 298.000275 917472.0 300.060059 2685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107582 PEPMASS=467.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-azabicyclo[4.4.0]dec-2-yl)methyl 5,7-diphenyl-8-hydropyrazolo[1,5-a]pyrimid ine-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 INCHI=InChI=1S/C29H30N4O2/c34-29(35-20-23-14-9-17-32-16-8-7-15-26(23)32)25-19-28-30-24(21-10-3-1-4-11-21)18-27(33(28)31-25)22-12-5-2-6-13-22/h1-6,10-13,18-19,23,26H,7-9,14-17,20H2 INCHIAUX=HXNGFYZLCLPCNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107582 SCANS=5148 56.049801 8323.0 58.06559 58312.0 60.236759 3394.0 67.054558 21483.0 69.070213 16842.0 70.065376 29847.0 79.054199 6390.0 81.070221 8835.0 82.06514 6351.0 84.08107 71292.0 92.369537 3792.0 93.069809 8476.0 96.08091 31980.0 98.096474 372263.0 107.085449 4114.0 109.101318 8356.0 110.096382 49712.0 124.112068 127719.0 137.119995 20325.0 150.127457 18669.0 150.29776 4553.0 152.143311 7462508.0 185.377975 4341.0 316.107849 89506.0 320.033356 4738.0 466.244385 4672.0 467.243622 12019041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107583 PEPMASS=489.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-azabicyclo[4.4.0]dec-2-yl)methyl 5,7-diphenyl-8-hydropyrazolo[1,5-a]pyrimid ine-2-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 INCHI=InChI=1S/C29H30N4O2/c34-29(35-20-23-14-9-17-32-16-8-7-15-26(23)32)25-19-28-30-24(21-10-3-1-4-11-21)18-27(33(28)31-25)22-12-5-2-6-13-22/h1-6,10-13,18-19,23,26H,7-9,14-17,20H2 INCHIAUX=HXNGFYZLCLPCNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107583 SCANS=5149 54.233028 2545.0 82.113647 2717.0 82.389267 3383.0 82.937637 2432.0 121.120979 2839.0 136.197784 3167.0 152.143356 1365392.0 253.754776 2823.0 338.089874 4983.0 366.44574 2904.0 378.609528 3099.0 461.206177 2995.0 463.332458 2778.0 489.225616 768232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107584 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-25(15-9-5-3-6-10-15)17(27)13-29-21-24-18-19(22-14-23-20(18)28)26(21)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,22,23,28) INCHIAUX=RBVLOKYUDKSWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107584 SCANS=5150 59.547451 3153.0 68.284767 3006.0 91.053543 3257.0 95.591026 3519.0 118.643066 3208.0 119.926453 3052.0 122.472252 3301.0 134.096588 13232.0 147.882675 3411.0 157.959717 3247.0 160.075378 4518.0 162.09108 6068.0 164.965027 3287.0 198.065399 40770.0 199.073959 26102.0 216.022675 22486.0 230.037949 408312.0 243.033279 114457.0 248.047745 43339.0 257.048737 1603889.0 279.477692 3652.0 285.043549 5627265.0 406.132507 1255656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107585 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-25(15-9-5-3-6-10-15)17(27)13-29-21-24-18-19(22-14-23-20(18)28)26(21)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,22,23,28) INCHIAUX=RBVLOKYUDKSWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107585 SCANS=5151 57.975231 20935.0 65.014023 16803.0 65.997993 6699.0 73.959389 3041.0 86.354584 2656.0 92.025337 28908.0 93.009628 3648.0 98.464813 3394.0 141.045959 215634.0 183.043427 18455.0 183.37262 2897.0 184.050781 6511.0 185.423172 3242.0 211.062637 661531.0 222.055191 21733.0 223.062897 6532.0 241.018509 58344.0 242.026855 889822.0 250.049423 18404.0 255.034592 164951.0 255.059662 3905.0 267.005859 2916.0 283.029572 736613.0 333.081116 5211.0 341.767609 2746.0 361.111877 12756.0 404.118713 737764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107586 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-25(15-9-5-3-6-10-15)17(27)13-29-21-24-18-19(22-14-23-20(18)28)26(21)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,22,23,28) INCHIAUX=RBVLOKYUDKSWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107586 SCANS=5152 52.78381 3031.0 80.800758 3678.0 92.361649 4878.0 104.719856 3216.0 106.404762 3530.0 115.92234 3555.0 120.080307 5257.0 124.940483 3132.0 141.961166 3282.0 142.062515 7735.0 162.091019 21659.0 184.072906 5684.0 213.472336 4042.0 216.04274 3431.0 235.057724 30682.0 248.06572 4135.0 265.014709 142820.0 266.022675 226598.0 267.030487 20099.0 275.053619 6886.0 279.029205 30684.0 306.98819 6080.0 307.025208 122171.0 307.085632 18328.0 338.886841 3458.0 428.114288 7293816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107587 PEPMASS=315.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc(N=C(C)O)cc2)c1 INCHI=InChI=1S/C17H18N2O4/c1-11(20)18-13-4-6-14(7-5-13)19-17(21)12-8-15(22-2)10-16(9-12)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21) INCHIAUX=YYTXSLFWIFLNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107587 SCANS=5153 53.038929 4830.0 57.896858 3037.0 60.59301 2950.0 73.956871 3197.0 73.961441 3014.0 79.054291 6905.0 88.641808 3837.0 92.380409 4123.0 107.060188 279001.0 108.056717 3638.0 109.064568 13945.0 111.125481 3554.0 122.035858 39276.0 124.051743 311408.0 125.059769 27702.0 135.055099 130723.0 137.059708 34069.0 139.075119 788609.0 147.500305 3241.0 149.070694 170460.0 151.038666 30638.0 155.069946 426072.0 163.037094 3374.0 165.054382 2667673.0 177.06546 560587.0 209.676453 7356.0 272.115204 5293.0 273.122406 51018.0 283.107361 53548.0 297.122986 44386.0 300.110596 18542.0 315.133026 7702895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107588 PEPMASS=337.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc(N=C(C)O)cc2)c1 INCHI=InChI=1S/C17H18N2O4/c1-11(20)18-13-4-6-14(7-5-13)19-17(21)12-8-15(22-2)10-16(9-12)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21) INCHIAUX=YYTXSLFWIFLNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107588 SCANS=5154 71.225273 2879.0 73.962463 3034.0 73.967117 2777.0 77.242691 3010.0 92.388351 3099.0 104.301224 2650.0 109.908051 2932.0 113.958687 3094.0 164.771957 2814.0 209.705505 2801.0 241.516785 3040.0 294.098053 4625.0 322.091492 12712.0 337.114929 6812433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107589 PEPMASS=313.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc(N=C(C)O)cc2)c1 INCHI=InChI=1S/C17H18N2O4/c1-11(20)18-13-4-6-14(7-5-13)19-17(21)12-8-15(22-2)10-16(9-12)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21) INCHIAUX=YYTXSLFWIFLNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107589 SCANS=5155 67.018517 5302.0 68.221573 2867.0 77.543793 2845.0 82.420082 2849.0 84.238853 2921.0 95.013733 79749.0 96.993019 4067.0 98.05043 3006.0 105.045593 3289.0 118.683243 2922.0 123.008133 4736.0 133.040512 98362.0 137.060364 19821.0 138.032227 15547.0 139.567749 2994.0 158.013016 3901.0 160.8983 3022.0 175.051071 390290.0 234.330978 3614.0 256.084991 20140.0 258.914703 3355.0 268.050262 5737.0 270.098602 29236.0 271.108337 32773.0 280.615021 2902.0 281.093964 6332.0 283.072174 1147025.0 297.086487 18427.0 298.055786 5810.0 298.095581 415563.0 313.119263 5721999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107590 PEPMASS=349.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc(N=C(C)O)cc2)c1 INCHI=InChI=1S/C17H18N2O4/c1-11(20)18-13-4-6-14(7-5-13)19-17(21)12-8-15(22-2)10-16(9-12)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21) INCHIAUX=YYTXSLFWIFLNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107590 SCANS=5156 51.27832 2275.0 51.39846 2004.0 118.571983 2321.0 118.688103 2909.0 168.972443 2962.0 197.991653 10812.0 207.568542 2375.0 213.015778 56078.0 213.036774 4906.0 255.003891 5165.0 313.120087 48065.0 329.680908 2696.0 348.991302 9893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107591 PEPMASS=349.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bio2_000264 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1 INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-12-9-16-17(7-11-5-3-4-6-15(11)21-16)22(12)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=OSVOWNIXMSYPLB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107591 SCANS=5157 57.03392 91106.0 66.450211 4807.0 81.505318 4422.0 110.106339 3586.0 135.24823 4687.0 168.068008 136027.0 169.075821 59923.0 181.075943 88939.0 182.083511 16504.0 185.392914 4293.0 187.649872 4845.0 194.096848 6733.0 195.089905 4058.0 204.081192 9438.0 206.096054 28551.0 208.062683 48320.0 219.090332 44037.0 220.099091 300626.0 221.107071 152807.0 222.077805 22530.0 232.113815 8705.0 234.129349 7168.0 235.087021 37272.0 236.093903 19038.0 246.078949 40336.0 246.1147 6033.0 247.085083 63728.0 248.093857 637705.0 249.10173 809790.0 249.133972 37686.0 250.073212 112213.0 259.121429 80265.0 260.10614 19558.0 261.137329 45141.0 262.108826 18420.0 263.081512 98749.0 263.112091 9828.0 264.088531 18862.0 272.092926 21697.0 274.072845 144157.0 275.080963 57748.0 275.11731 75697.0 276.055511 6353.0 276.088806 40644.0 276.123077 7736.0 277.097687 25520.0 277.132812 412808.0 280.083496 113867.0 287.116577 96466.0 289.096405 18118.0 290.103577 27612.0 291.075745 41045.0 291.112793 16723.0 292.083435 129408.0 292.119904 43847.0 293.0914 24040.0 293.125641 16160.0 303.112091 248309.0 304.11969 5892.0 305.127747 6085447.0 306.058868 5574.0 319.072266 22584.0 320.078186 717255.0 321.084473 27079.0 321.123871 36692.0 331.105652 45609.0 333.097778 32609.0 334.100647 17998.0 337.653107 17782.0 347.443939 13555.0 348.111481 10139.0 349.117554 24404368.0 350.804108 11774.0 350.851746 8501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107592 PEPMASS=347.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bio2_000264 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1 INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-12-9-16-17(7-11-5-3-4-6-15(11)21-16)22(12)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=OSVOWNIXMSYPLB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107592 SCANS=5158 54.860859 2278.0 82.40641 4149.0 92.385139 2432.0 104.292633 2957.0 123.044907 5044.0 129.550323 2619.0 166.999802 2464.0 167.061508 5231.0 212.473206 2296.0 230.083984 4863.0 246.080276 10320.0 247.087631 15415.0 259.123566 14433.0 263.482056 2529.0 288.090149 31447.0 303.113831 523020.0 346.880219 3054.0 347.10495 20638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107593 PEPMASS=371.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bio2_000264 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1 INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-12-9-16-17(7-11-5-3-4-6-15(11)21-16)22(12)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=OSVOWNIXMSYPLB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107593 SCANS=5159 64.001534 2225.0 73.953461 3149.0 78.0522 2044.0 85.32888 2439.0 114.509468 2056.0 129.051788 2591.0 133.049759 2729.0 137.211792 2515.0 327.109467 94580.0 345.121735 2708.0 357.528015 2511.0 370.882874 4577.0 371.099609 114849.0 389.112946 3227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107594 PEPMASS=319.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-chlorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 INCHI=InChI=1S/C21H15ClO/c22-20-8-4-5-16(15-20)9-14-21(23)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-15H/b14-9+ INCHIAUX=YHFXVZDDZVJFAN-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107594 SCANS=5160 82.3983 14700.0 90.444153 13592.0 101.03862 21834.0 102.04631 415631.0 104.287628 17380.0 113.015099 87353.0 125.015106 33321.0 137.015259 4909725.0 138.995056 25216.0 139.031326 15838.0 141.01001 198604.0 153.069824 155655.0 164.462463 17186.0 165.010162 28700524.0 165.560196 15225.0 178.040863 21677.0 178.078125 31924.0 179.085251 508151.0 181.064606 2378624.0 207.080444 1222649.0 210.10434 16395.0 255.115585 21799.0 256.122345 16195.0 265.099823 123357.0 266.108154 236562.0 275.063385 53973.0 283.112946 31986.0 284.119812 77553.0 291.094269 72639.0 301.077454 474144.0 304.063965 132332.0 317.616119 24048.0 318.083405 44585.0 319.087921 46614956.0 320.569183 29633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107595 PEPMASS=319.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-chlorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 INCHI=InChI=1S/C21H15ClO/c22-20-8-4-5-16(15-20)9-14-21(23)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-15H/b14-9+ INCHIAUX=YHFXVZDDZVJFAN-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107595 SCANS=5161 57.07037 2552.0 60.35717 2412.0 66.317383 2445.0 71.085716 2758.0 85.101143 2851.0 89.060043 19772.0 102.046272 13827.0 113.015213 3011.0 133.086487 3031.0 137.015152 159212.0 137.027145 5175.0 141.010513 3131.0 151.095901 5285.0 153.069656 5355.0 165.010117 1016214.0 178.04213 5398.0 179.085342 20416.0 181.06456 84849.0 207.080154 35302.0 211.713852 4280.0 272.855621 4523.0 284.121674 2718.0 301.077576 16702.0 319.088013 1619590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107596 PEPMASS=362.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-thienyl-N-[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2n[nH]c(=NC(=O)c3cccs3)o2)cc(OC)c1OC INCHI=InChI=1S/C16H15N3O5S/c1-21-10-7-9(8-11(22-2)13(10)23-3)15-18-19-16(24-15)17-14(20)12-5-4-6-25-12/h4-8H,1-3H3,(H,17,19,20) INCHIAUX=PZXUJTOKHCSNBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107596 SCANS=5162 53.627411 21244.0 60.690769 20365.0 67.244209 19090.0 68.979538 22112.0 79.054459 171221.0 81.033836 36310.0 81.070267 25767.0 82.04129 19552.0 93.033943 29767.0 97.010696 27257.0 98.989693 47243.0 99.014107 26032.0 109.064957 145694.0 110.005997 255010.0 110.990013 21314692.0 113.023529 41379.0 114.226547 26681.0 122.03653 52949.0 124.052094 138467.0 124.83712 20283.0 128.04715 29800.0 139.075439 296603.0 141.019028 38700.0 150.996613 98505.0 152.046951 431073.0 154.029816 26314.0 154.126846 21058.0 156.042343 109278.0 161.322723 20317.0 167.071579 26686.0 179.055786 24804.0 179.071396 30901.0 182.081299 172793.0 184.036835 577359.0 185.080948 32717.0 193.075134 25012.0 194.081619 108086.0 195.065338 7411945.0 211.852676 21981.0 213.074783 34646.0 220.060486 167056.0 230.026947 709322.0 232.042587 108167.0 243.03511 255125.0 246.022156 100392.0 248.03775 36640.0 258.048004 27995.0 260.038422 158196.0 261.045654 127386.0 273.031708 316642.0 275.047089 168884.0 276.068878 6219820.0 286.040894 167001.0 287.046906 38092.0 288.055847 223415.0 289.027557 275591.0 303.042389 102865.0 304.051025 244626.0 319.074554 56578068.0 362.080505 2762306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107597 PEPMASS=384.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-thienyl-N-[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2n[nH]c(=NC(=O)c3cccs3)o2)cc(OC)c1OC INCHI=InChI=1S/C16H15N3O5S/c1-21-10-7-9(8-11(22-2)13(10)23-3)15-18-19-16(24-15)17-14(20)12-5-4-6-25-12/h4-8H,1-3H3,(H,17,19,20) INCHIAUX=PZXUJTOKHCSNBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107597 SCANS=5163 76.388367 2343.0 76.707787 2253.0 82.510223 2568.0 261.137878 2438.0 341.05658 103439.0 384.062592 1635650.0 402.070587 4051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107598 PEPMASS=249.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-2-oxochromen-7-yloxy)propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12 INCHI=InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16) INCHIAUX=UDYRIQUHULSYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107598 SCANS=5164 52.550369 2365.0 52.65984 2562.0 92.383057 3408.0 104.291931 2751.0 105.069633 14017.0 121.064827 4569.0 124.365067 2502.0 133.064835 3029.0 133.135056 2632.0 176.047104 21197.0 176.883621 2717.0 177.05452 1523943.0 189.054733 3169.0 203.043976 3177.0 220.772949 2708.0 225.889206 2679.0 235.935791 2592.0 248.193802 2619.0 249.075424 2701063.0 250.096481 2656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107599 PEPMASS=247.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-2-oxochromen-7-yloxy)propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12 INCHI=InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16) INCHIAUX=UDYRIQUHULSYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107599 SCANS=5165 52.651348 2802.0 55.818439 2734.0 66.75856 3025.0 73.970612 3817.0 82.41713 2553.0 92.398903 3678.0 93.523788 3687.0 104.308472 2829.0 116.928757 25520.0 120.897797 3058.0 130.992783 3538.0 174.434006 3776.0 174.873749 5449.0 175.040192 6930757.0 175.64978 4377.0 178.949051 5574.0 200.881409 12634.0 203.071548 13848.0 246.982559 46495.0 247.061569 47143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107600 PEPMASS=495.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-2-oxochromen-7-yloxy)propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12 INCHI=InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16) INCHIAUX=UDYRIQUHULSYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107600 SCANS=5166 71.194153 2594.0 73.966949 3320.0 82.415077 4450.0 90.957603 2785.0 92.39637 3276.0 123.917107 2629.0 175.040298 2154774.0 208.056229 13053.0 243.905563 2829.0 247.061493 1436122.0 495.132446 24758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107601 PEPMASS=497.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-2-oxochromen-7-yloxy)propanoic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12 INCHI=InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16) INCHIAUX=UDYRIQUHULSYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107601 SCANS=5167 54.931252 2561.0 68.510002 2287.0 71.59063 2410.0 82.40136 3067.0 87.17601 2355.0 92.382111 3086.0 99.97847 2785.0 104.285301 2795.0 107.009804 2728.0 136.21521 3590.0 177.054504 105472.0 249.075363 637253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107602 PEPMASS=276.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HOMATROPINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3 INCHIAUX=ZTVIKZXZYLEVOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107602 SCANS=5168 50.6455 2980.0 63.428188 3098.0 67.054604 19493.0 68.049477 4138.0 70.065338 4444.0 73.95723 3765.0 82.065208 5591.0 83.073174 3776.0 87.073128 3862.0 91.054169 54539.0 92.380783 3645.0 93.069893 635362.0 95.085632 27713.0 96.080368 7067.0 98.095963 11389.0 107.049423 8765.0 124.111931 3065804.0 142.122467 813682.0 208.882523 23353.0 226.8927 17357.0 252.872757 44269.0 274.976196 5055.0 276.158722 14325444.0 277.348816 7681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107603 PEPMASS=414.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-ethyl-5-(methoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrid ine-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C=C(C(=O)OC)C(c2cc(OC)c(OC)c(OC)c2)C(C(=O)OC)=C1 INCHI=InChI=1S/C20H25NO7/c1-7-21-10-13(19(22)27-5)17(14(11-21)20(23)28-6)12-8-15(24-2)18(26-4)16(9-12)25-3/h8-11,17H,7H2,1-6H3 INCHIAUX=MTSBOWIATLFZGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107603 SCANS=5169 69.52002 3257.0 72.9683 2742.0 78.795082 2869.0 82.408409 3325.0 89.759811 2902.0 167.794907 3169.0 185.353653 2965.0 210.434265 3402.0 220.217346 3205.0 270.647369 2987.0 399.129456 26941.0 414.151581 5580487.0 432.161469 131986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107604 PEPMASS=428.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-N-[2-(2-methylindol-3-yl)ethyl]-2-[(4-methylphenyl)carbonylam ino]prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O3/c1-17-9-11-19(12-10-17)25(30)29-24(16-20-6-5-15-32-20)26(31)27-14-13-21-18(2)28-23-8-4-3-7-22(21)23/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=WENLZCZPDOADNI-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107604 SCANS=5170 65.039108 17078.0 65.989227 3563.0 66.74263 3824.0 67.05455 5190.0 73.954857 4400.0 91.054207 44701.0 92.379578 5156.0 106.02858 6061.0 109.064941 8331.0 112.33194 4131.0 119.049263 3383330.0 143.07373 44139.0 157.088486 28538.0 157.583633 8022.0 158.096542 8349332.0 158.611847 6884.0 160.039352 26069.0 162.018524 19916.0 175.123077 3876546.0 197.085114 7314.0 198.090714 36014.0 208.075302 23030.0 208.441513 16681.0 210.09201 27259.0 225.077286 30907.0 226.086288 457073.0 236.069565 8351.0 253.035736 4195.0 254.081161 6910409.0 256.092133 4942.0 266.117279 6457.0 294.111847 77085.0 410.187714 6506.0 428.190308 521751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107605 PEPMASS=426.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-N-[2-(2-methylindol-3-yl)ethyl]-2-[(4-methylphenyl)carbonylam ino]prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O3/c1-17-9-11-19(12-10-17)25(30)29-24(16-20-6-5-15-32-20)26(31)27-14-13-21-18(2)28-23-8-4-3-7-22(21)23/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=WENLZCZPDOADNI-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107605 SCANS=5171 50.22155 2747.0 73.966209 4009.0 75.652748 3349.0 76.910248 2619.0 92.392509 3677.0 104.302361 3419.0 106.029922 27313.0 107.037979 40786.0 134.024826 36905.0 134.061203 86346.0 135.045059 5812.0 143.086731 16286.0 145.053375 13892.0 145.06601 6148.0 149.035385 3776.0 155.086975 16490.0 156.082367 30651.0 170.073624 11019.0 171.081848 69059.0 173.108566 187362.0 177.031082 11181.0 181.065979 5236.0 182.097549 6752.0 183.08136 11520.0 198.092682 156479.0 199.074982 269411.0 208.077271 20459.0 209.93808 5580.0 224.072617 4521.0 226.08754 145821.0 241.09848 92333.0 241.123703 5105.0 251.083038 171727.0 253.098923 3353.0 264.090302 21632.0 265.098389 7025.0 269.093658 190622.0 273.13913 4268.0 291.151581 18044.0 342.979462 15281.0 398.190735 4785.0 408.17157 37807.0 426.182983 3054430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107606 PEPMASS=450.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-N-[2-(2-methylindol-3-yl)ethyl]-2-[(4-methylphenyl)carbonylam ino]prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O3/c1-17-9-11-19(12-10-17)25(30)29-24(16-20-6-5-15-32-20)26(31)27-14-13-21-18(2)28-23-8-4-3-7-22(21)23/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=WENLZCZPDOADNI-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107606 SCANS=5172 54.845791 3591.0 58.59433 3610.0 63.121799 3483.0 82.397568 4976.0 117.069008 3909.0 119.049019 23465.0 131.373276 3841.0 157.088196 6020.0 158.096603 112241.0 197.105026 84040.0 226.946899 4266.0 276.064087 20860.0 293.08963 14829.0 432.16156 5586.0 447.7258 24031.0 449.167145 8000.0 450.178925 18240352.0 450.669464 59679.0 452.654114 27364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107607 PEPMASS=472.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-N-[2-(2-methylindol-3-yl)ethyl]-2-[(4-methylphenyl)carbonylam ino]prop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O3/c1-17-9-11-19(12-10-17)25(30)29-24(16-20-6-5-15-32-20)26(31)27-14-13-21-18(2)28-23-8-4-3-7-22(21)23/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=WENLZCZPDOADNI-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107607 SCANS=5173 50.702991 2313.0 54.904388 2294.0 60.85215 2317.0 66.141098 2432.0 66.760147 3098.0 86.848511 2561.0 92.403664 2768.0 104.311928 2644.0 145.774826 2722.0 152.282974 2618.0 171.673599 2516.0 197.857727 2493.0 235.240784 2743.0 345.24649 2826.0 426.18222 96415.0 459.556152 2705.0 472.151978 2566.0 481.049011 2581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107608 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Salsolidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(C)NCC2 INCHI=InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3/t8-/m1/s1 INCHIAUX=HMYJLVDKPJHJCF-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107608 SCANS=5174 76.023972 3051.0 82.416069 3371.0 91.054268 5510.0 104.309982 3383.0 105.069839 6270.0 109.065613 3745.0 115.054832 5514.0 119.049057 5071.0 121.064667 86487.0 129.069687 5717.0 131.085068 35696.0 133.065079 12927.0 134.035828 15729.0 135.080338 17097.0 136.236572 4152.0 137.059265 38469.0 144.057129 29218.0 145.064499 15857.0 147.067551 23729.0 147.080551 30366.0 148.07605 33678.0 149.059372 77737.0 149.095688 5370.0 150.06723 54312.0 151.075516 18676.0 159.080414 104450.0 160.087921 1005573.0 161.059113 17705.0 161.082245 3614.0 161.095551 76491.0 163.075119 7900.0 163.112457 4611.0 164.083252 13418.0 165.090698 1311544.0 174.984482 63875.0 176.08284 662286.0 176.10611 37133.0 177.113998 7133.0 179.0923 8501.0 179.106384 170405.0 184.968857 458158.0 189.090668 20119.0 191.106216 5884849.0 193.109268 20563.0 202.98053 5357.0 207.984406 36334.0 208.132721 5249882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107609 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208540 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27?/m1/s1 INCHIAUX=KWVISVAMQJWJSZ-HPYXYLFXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107609 SCANS=5175 55.054588 4200.0 57.033741 4189.0 58.065529 19495.0 67.054543 36244.0 67.24659 4032.0 69.070251 32836.0 70.06546 383111.0 77.095703 3955.0 79.054283 18461.0 81.070007 82615.0 82.400467 4105.0 83.085518 9408.0 86.096512 8610.0 91.054077 18005.0 93.069901 45076.0 95.048859 5423.0 95.085403 66082.0 96.080704 46895.0 97.064827 5142.0 98.096413 7098.0 105.069527 30589.0 107.085449 163243.0 109.101051 239686.0 114.091293 258182.0 117.069794 8627.0 119.085381 48097.0 121.101044 262658.0 123.116982 30476.0 124.111893 207353.0 125.095993 4982.0 126.127571 366407.0 127.11132 29297.0 129.069931 7229.0 131.085648 69353.0 133.100998 174621.0 135.11644 56571.0 137.095932 9310.0 143.085266 56962.0 144.137924 17046.0 145.101059 131255.0 147.103592 8605.0 147.116638 256391.0 149.095886 37467.0 149.131546 10271.0 151.111267 71060.0 155.084198 7422.0 157.101028 448562.0 159.116638 276693.0 161.095886 6928.0 161.132187 29509.0 163.111969 42285.0 164.143112 5382.0 169.101044 16715.0 171.116562 127385.0 173.131912 58196.0 175.111618 191671.0 177.126923 29093.0 183.116394 50863.0 185.132019 42128.0 187.148804 7410.0 189.126678 6571.0 197.132629 103742.0 199.147598 9966.0 211.147507 87275.0 213.163834 53416.0 215.14325 7140.0 224.155334 24799.0 225.162766 66057.0 227.177811 7024.0 229.159164 6279.0 237.360428 6087.0 238.169922 9170.0 242.165756 5219.0 253.19455 1194737.0 271.205017 655734.0 378.317627 4975.0 379.294922 7797.0 396.325165 1540524.0 397.308899 22962.0 412.16983 17480.0 414.335693 19838306.0 416.520325 10450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107610 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Polygris CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3 INCHIAUX=DDUHZTYCFQRHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107610 SCANS=5176 53.002701 3902.0 63.060211 3016.0 69.033829 1166930.0 79.054626 3685.0 92.371117 3441.0 99.043823 22067.0 104.284798 3500.0 109.064484 4005.0 122.035942 5523.0 123.75016 3097.0 136.205841 3815.0 139.074783 4141.0 150.030472 6042.0 157.964645 3432.0 165.054459 1679066.0 183.064621 19339.0 197.035995 15434.0 199.986816 23401.0 207.371735 3119.0 209.027344 13074.0 215.010193 1530343.0 217.996887 28304.0 224.024323 5047.0 226.039398 4031.0 253.025726 38227.0 257.02533 4310.0 257.056122 41666.0 265.061859 24778.0 270.02832 45809.0 278.032806 13933.0 279.040894 16701.0 283.035706 20398.0 285.051697 1017886.0 293.056488 53373.0 306.026123 27747.0 311.028961 12103.0 311.066193 60422.0 321.051483 167445.0 321.094543 5411.0 348.895905 3465.0 353.07785 3617071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107611 PEPMASS=375.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Polygris CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3 INCHIAUX=DDUHZTYCFQRHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107611 SCANS=5177 50.52478 2823.0 53.868649 2309.0 55.15649 2453.0 72.830429 3025.0 99.043907 5618.0 185.958481 2468.0 205.014709 3240.0 205.740067 2785.0 250.619156 2622.0 357.199768 3106.0 360.038025 5487.0 375.059875 2773103.0 375.205719 58806.0 393.069122 5170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107612 PEPMASS=474.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-19-11-7-17(8-12-19)24-28-20(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)18-9-5-15(2)6-10-18/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=YOAVQNPEBHBVCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107612 SCANS=5178 69.03389 4792.0 78.522018 3895.0 89.82872 4620.0 92.373543 4825.0 120.034927 7496.0 120.04422 181966.0 147.08046 6206.0 148.075363 705575.0 149.68895 4102.0 173.084549 5128.0 187.062927 5465.0 188.07016 442745.0 215.282776 8251.0 216.101471 11009995.0 216.924362 13128.0 246.112839 19948.0 257.127899 22965.0 259.064453 152775.0 327.093689 5256.0 474.158203 5087792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107613 PEPMASS=496.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-19-11-7-17(8-12-19)24-28-20(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)18-9-5-15(2)6-10-18/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=YOAVQNPEBHBVCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107613 SCANS=5179 54.82832 2607.0 66.740517 2817.0 75.486023 2935.0 120.044403 22279.0 129.083572 2941.0 148.075485 84261.0 188.070145 62634.0 216.101624 880801.0 279.030121 70590.0 280.038269 58313.0 281.046204 278907.0 284.440796 3511.0 333.786652 2977.0 467.100281 4507.0 496.140564 3531711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107614 PEPMASS=472.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-19-11-7-17(8-12-19)24-28-20(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)18-9-5-15(2)6-10-18/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=YOAVQNPEBHBVCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107614 SCANS=5180 57.975071 24654.0 57.977859 2515.0 63.164162 2246.0 65.858337 2614.0 70.792839 2546.0 70.797302 2802.0 73.961884 2608.0 75.945374 2753.0 92.025436 2968.0 104.293243 2886.0 104.300278 2764.0 125.258636 2649.0 155.060974 15648.0 197.059845 19961.0 198.067703 4963.0 225.077972 58240.0 255.034409 51588.0 256.042603 845293.0 257.050354 75394.0 346.308899 2633.0 387.045868 3131.0 472.145111 316203.0 496.483765 3115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107615 PEPMASS=364.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(4-chlorophenoxy)ethyl]-2-purin-6-ylthioacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1ncnc2[nH]cnc12)=NCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C15H14ClN5O2S/c16-10-1-3-11(4-2-10)23-6-5-17-12(22)7-24-15-13-14(19-8-18-13)20-9-21-15/h1-4,8-9H,5-7H2,(H,17,22)(H,18,19,20,21) INCHIAUX=IWKUXWUNOUNTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107615 SCANS=5181 59.73193 3126.0 60.541111 3589.0 67.468132 2982.0 119.034714 22556.0 134.058578 25601.0 138.011475 3749.0 140.708832 3709.0 151.060837 5191.0 153.022675 16892.0 165.02272 1790009.0 167.038254 188203.0 172.051697 17885.0 192.325424 6615.0 193.017578 6930706.0 193.713531 6909.0 364.061981 1229197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107616 PEPMASS=362.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(4-chlorophenoxy)ethyl]-2-purin-6-ylthioacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1ncnc2[nH]cnc12)=NCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C15H14ClN5O2S/c16-10-1-3-11(4-2-10)23-6-5-17-12(22)7-24-15-13-14(19-8-18-13)20-9-21-15/h1-4,8-9H,5-7H2,(H,17,22)(H,18,19,20,21) INCHIAUX=IWKUXWUNOUNTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107616 SCANS=5182 52.34161 3087.0 82.420937 3985.0 117.02063 47673.0 119.036583 35579.0 126.995667 754885.0 132.043762 3413.0 150.000519 126820.0 151.008469 58324.0 160.062851 546255.0 163.008453 44556.0 164.015701 2872.0 165.024002 29735.0 167.824051 3029.0 185.358826 2719.0 189.011078 69054.0 191.003311 421948.0 201.065704 6315.0 204.034592 5015.0 234.04541 578729.0 267.974091 2967.0 275.487854 2707.0 288.065765 125915.0 313.410217 3039.0 337.548889 3297.0 362.048401 2289970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107617 PEPMASS=386.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(4-chlorophenoxy)ethyl]-2-purin-6-ylthioacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1ncnc2[nH]cnc12)=NCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C15H14ClN5O2S/c16-10-1-3-11(4-2-10)23-6-5-17-12(22)7-24-15-13-14(19-8-18-13)20-9-21-15/h1-4,8-9H,5-7H2,(H,17,22)(H,18,19,20,21) INCHIAUX=IWKUXWUNOUNTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107617 SCANS=5183 52.287189 2983.0 55.239059 2639.0 56.64526 2829.0 68.827271 2753.0 69.231857 3406.0 77.763786 2593.0 78.341393 2536.0 84.749977 2982.0 92.381973 3942.0 108.208847 2550.0 120.945107 2868.0 143.033127 4127.0 176.281906 3033.0 189.020401 27830.0 214.999741 19492.0 271.260071 3577.0 386.044128 4517728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107618 PEPMASS=725.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(4-chlorophenoxy)ethyl]-2-purin-6-ylthioacetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1ncnc2[nH]cnc12)=NCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C15H14ClN5O2S/c16-10-1-3-11(4-2-10)23-6-5-17-12(22)7-24-15-13-14(19-8-18-13)20-9-21-15/h1-4,8-9H,5-7H2,(H,17,22)(H,18,19,20,21) INCHIAUX=IWKUXWUNOUNTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107618 SCANS=5184 58.10783 3009.0 61.804008 2827.0 70.978622 3225.0 81.041206 3225.0 90.89624 3160.0 92.395653 3287.0 118.681824 4483.0 126.99575 52592.0 160.063492 41645.0 165.024292 3577.0 191.003708 37580.0 215.594376 2932.0 234.046066 47646.0 261.569183 3964.0 358.685699 3673.0 362.048279 324257.0 368.554657 4080.0 510.981018 3512.0 665.107056 3593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107619 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]hexanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C13H16ClNO3/c1-2-3-4-11(13(17)18)15-12(16)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=CGELAGQAQFTJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107619 SCANS=5185 51.492729 3285.0 61.152119 3793.0 61.7775 2537.0 62.76009 2744.0 66.752724 3590.0 71.671089 2723.0 80.050179 5320.0 82.065826 5159.0 82.410347 4568.0 92.393333 3500.0 104.29969 2991.0 111.000504 898913.0 112.195839 2980.0 118.673569 3414.0 120.045433 38851.0 121.029198 4850.0 126.995712 11780.0 130.445358 2963.0 131.721878 3127.0 136.22641 3017.0 141.011139 34321.0 154.006378 19472.0 154.990372 167200.0 186.092422 5259.0 188.107956 134379.0 204.102127 3578.0 209.754898 11808.0 220.0979 16221.0 222.067719 21210.0 224.084671 3388284.0 248.070389 3558.0 250.064957 4456.0 268.074463 5556149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107620 PEPMASS=270.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]hexanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C13H16ClNO3/c1-2-3-4-11(13(17)18)15-12(16)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=CGELAGQAQFTJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107620 SCANS=5186 51.02338 5628.0 57.275688 3109.0 60.283329 3113.0 69.070122 31428.0 75.0233 6116.0 86.096527 1785182.0 86.99968 22103.0 110.999847 20001.0 129.009766 4176.0 138.994278 6805666.0 157.005676 3551.0 199.228485 3013.0 224.08313 2165574.0 252.077972 179633.0 270.088257 283245.0 270.139069 5084.0 274.674408 3182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107621 PEPMASS=537.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]hexanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C13H16ClNO3/c1-2-3-4-11(13(17)18)15-12(16)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=CGELAGQAQFTJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107621 SCANS=5187 59.204262 2621.0 70.930183 2836.0 104.297562 3043.0 111.00058 213959.0 120.045509 6279.0 141.010849 3583.0 145.167603 3549.0 154.990372 28568.0 157.997787 3299.0 174.919785 2694.0 185.879288 3130.0 188.108185 21806.0 207.820297 20403.0 224.084641 479490.0 268.074554 2751552.0 537.157532 3474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107622 PEPMASS=252.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]hexanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C13H16ClNO3/c1-2-3-4-11(13(17)18)15-12(16)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=CGELAGQAQFTJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107622 SCANS=5188 55.163601 2574.0 55.16708 2655.0 56.96516 96854.0 60.393509 2750.0 67.055267 2687.0 69.070213 24051.0 71.952042 3528.0 72.959862 27253.0 73.961777 3135.0 75.023193 3025.0 84.959747 17018.0 95.558571 3046.0 100.148323 2528.0 110.999657 5368.0 115.075157 4815.0 138.010666 4607.0 138.994293 3223075.0 140.038284 14484.0 142.053802 16601.0 148.338882 2570.0 158.04837 22143.0 160.064499 26105.0 170.047775 35294.0 188.059219 53441.0 206.069443 388492.0 211.074371 4527.0 224.082642 1399700.0 229.085373 190828.0 247.095947 75433.0 248.116226 2961.0 252.075211 21916.0 252.103577 20639.0 270.112457 14933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107623 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homobutein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(O)cc2O)ccc1O INCHI=InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+ INCHIAUX=BWFSBUVPIAIXKJ-QHHAFSJGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107623 SCANS=5189 54.41156 2220.0 63.72913 2113.0 66.394188 2123.0 72.069733 1963.0 76.507973 2155.0 83.013283 2698.0 91.018768 3064.0 104.302017 2910.0 107.013931 4265.0 125.024467 33432.0 133.030182 17771.0 134.037827 10581.0 135.008942 29012.0 143.050522 9916.0 148.016373 2816.0 149.060806 21936.0 151.003723 37781.0 153.019226 17809.0 163.003082 4704.0 171.044556 9292.0 175.037949 2753.0 180.006683 8658.0 185.061462 3145.0 185.419144 2281.0 199.039688 3406.0 213.055984 21643.0 256.036835 2508.0 257.044983 9279.0 267.031769 3637.0 270.05368 14213.0 285.040466 469051.0 285.076721 166935.0 430.879059 2522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107624 PEPMASS=287.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homobutein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(O)cc2O)ccc1O INCHI=InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+ INCHIAUX=BWFSBUVPIAIXKJ-QHHAFSJGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107624 SCANS=5190 51.733459 4268.0 68.99749 6357.0 81.033707 22468.0 89.038803 16079.0 104.288116 5342.0 107.049156 14030.0 109.028397 4597.0 111.044243 32393.0 117.033463 120324.0 118.656471 4793.0 119.048828 3741.0 121.038933 3978.0 123.043854 15734.0 125.059532 27975.0 135.044006 49916.0 137.023285 3073285.0 145.028336 992297.0 149.059555 68601.0 150.030853 18103.0 151.038528 7230.0 151.075134 44073.0 153.054886 45029.0 153.067947 6222.0 155.033752 222475.0 162.030777 21574.0 163.038818 695394.0 165.016647 3451.0 169.064896 4369.0 177.054489 2707676.0 181.064301 43025.0 185.05957 7256.0 186.067886 13979.0 189.091156 5317.0 199.07489 24530.0 201.090408 21645.0 203.069977 13562.0 209.059311 37301.0 213.054382 8084.0 213.090256 14316.0 217.086288 32286.0 226.061722 13996.0 227.070206 39146.0 237.03035 4221.0 237.053757 40826.0 238.062103 5073.0 241.085632 89373.0 244.072067 5300.0 245.078873 37159.0 253.047409 4853.0 254.056076 28779.0 255.065811 14599.0 257.043274 4167.0 259.094971 4057.0 269.080261 205815.0 269.112976 8870.0 271.059753 23850.0 272.067444 140799.0 272.100342 5754.0 285.833405 8529.0 287.090881 9811817.0 288.353455 13338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107625 PEPMASS=472.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10- octahydroacridine-1,8-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 INCHI=InChI=1S/C30H33NO4/c1-29(2)14-22-27(24(33)16-29)26(18-6-10-20(32)11-7-18)28-23(15-30(3,4)17-25(28)34)31(22)19-8-12-21(35-5)13-9-19/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=OOEVXDPMQUDHKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107625 SCANS=5191 57.030891 2753.0 65.717232 2834.0 70.45816 2901.0 96.893013 3029.0 126.98391 2798.0 130.171356 2895.0 197.642334 3703.0 256.088593 3148.0 322.144226 19027.0 378.20575 3834288.0 440.552979 3461.0 472.247375 285700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107626 PEPMASS=494.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10- octahydroacridine-1,8-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 INCHI=InChI=1S/C30H33NO4/c1-29(2)14-22-27(24(33)16-29)26(18-6-10-20(32)11-7-18)28-23(15-30(3,4)17-25(28)34)31(22)19-8-12-21(35-5)13-9-19/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=OOEVXDPMQUDHKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107626 SCANS=5192 56.242828 2880.0 82.389709 3111.0 104.27668 3480.0 209.501724 6294.0 248.484375 3869.0 382.357971 3153.0 479.20932 3835.0 494.229614 4677470.0 498.428986 2917.0 512.240234 44691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107627 PEPMASS=516.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10- octahydroacridine-1,8-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 INCHI=InChI=1S/C30H33NO4/c1-29(2)14-22-27(24(33)16-29)26(18-6-10-20(32)11-7-18)28-23(15-30(3,4)17-25(28)34)31(22)19-8-12-21(35-5)13-9-19/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=OOEVXDPMQUDHKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107627 SCANS=5193 53.623699 2490.0 60.575439 2222.0 60.86055 2453.0 62.356239 2924.0 66.116432 2709.0 73.956657 2432.0 92.381523 2782.0 104.290039 3634.0 104.330818 2908.0 118.658279 2753.0 208.973862 5167.0 222.121124 2897.0 436.829376 2595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107628 PEPMASS=235.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxytryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107628 SCANS=5194 55.01836 4171.0 58.96088 3703.0 61.01099 6856.0 74.023643 6288.0 74.853218 3001.0 79.021332 7225.0 82.397133 4076.0 99.987053 6452.0 117.056938 4121.0 117.997543 4014.0 129.06955 5696.0 131.072647 5062.0 133.051956 29277.0 142.064804 3650.0 143.07283 29238.0 144.08017 7253.0 145.064209 4767.0 147.067612 10712.0 147.080063 4593.0 148.075623 419645.0 159.054153 6486.0 159.068039 110699.0 160.075653 44877.0 161.08316 25209.0 162.054428 13501.0 162.091339 154344.0 170.060471 6774.0 171.068222 4655.0 172.075577 160996.0 173.083893 58245.0 174.056747 27128.0 174.091339 616208.0 174.984894 7553.0 176.070587 2173797.0 182.05957 4522.0 185.047058 16447.0 189.066193 5234.0 189.102158 174092.0 190.086044 13901.0 200.070511 345812.0 204.101303 3363.0 211.926483 5454.0 216.977982 29396.0 217.060699 5545.0 218.081055 7403590.0 234.951904 71560.0 234.988327 276720.0 235.107819 157545.0 235.141861 15520.0 235.168915 19137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107629 PEPMASS=233.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Methoxytryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107629 SCANS=5195 55.53064 2204.0 66.749443 2712.0 72.00882 191034.0 74.024513 166763.0 82.256416 2349.0 95.489792 2322.0 97.339699 2254.0 100.186798 2480.0 131.03772 118620.0 134.916748 2755.0 136.932236 11452.0 144.045975 9248.0 145.053741 3241.0 146.061249 477755.0 147.032776 4393.0 157.05336 110380.0 158.061279 5744.0 160.076797 5219.0 164.927368 36774.0 172.077515 39650.0 173.072052 41884.0 174.080048 184609.0 186.948074 5367.0 187.088913 2958.0 189.066849 12523.0 189.103836 29387.0 191.06012 3299.0 210.017395 4086.0 214.913223 38510.0 216.066895 27323.0 218.069901 11342.0 232.924774 79424.0 233.093475 1344744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107630 PEPMASS=257.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxytryptophan CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107630 SCANS=5196 61.01112 23881.0 62.751751 2116.0 66.952454 2763.0 70.468239 2536.0 71.929512 4786.0 72.937309 12653.0 79.021393 5339.0 82.39592 2650.0 84.95977 25445.0 89.940041 35227.0 90.947533 24981.0 96.005638 87498.0 102.090973 3657.0 104.281891 3126.0 107.950233 14359.0 118.924751 4871.0 118.942596 20304.0 125.960999 5576.0 134.955856 52620.0 136.952957 5711.0 140.068314 4987.0 150.951019 59544.0 151.921539 3806.0 152.377853 2597.0 152.966705 23585.0 162.973541 21914.0 167.953491 3583.0 168.961716 10997.0 178.94577 437724.0 180.984085 34910.0 184.073517 5159.0 185.963486 2639.0 188.012985 3365.0 196.956406 342058.0 197.016998 49666.0 197.075806 3516.0 197.518158 3788.0 206.002075 2382.0 206.022964 14856.0 208.549408 2523.0 212.067856 86547.0 212.969727 12797.0 218.013977 24341.0 219.663849 2505.0 219.97226 14592.0 227.019135 106530.0 227.520233 15647.0 236.024811 4683.0 238.527267 5018.0 240.062851 125420.0 243.73175 2422.0 245.059647 11840.0 256.84729 2756.0 256.960999 31127.0 257.089203 614346.0 263.068542 4644.0 275.057007 9823.0 291.065643 25784.0 309.075256 13192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107631 PEPMASS=467.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Methoxytryptophan CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107631 SCANS=5197 51.6031 1900.0 55.462109 2441.0 59.868839 2166.0 89.225456 2284.0 92.38369 3113.0 104.29422 2786.0 129.904144 2545.0 146.061905 3196.0 156.454407 2621.0 185.806046 2433.0 233.093063 65240.0 311.704163 2642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107632 PEPMASS=295.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-hydroxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(O)cc1)O2 INCHI=InChI=1S/C17H12O5/c1-21-17(20)11-4-7-14-13(9-11)16(19)15(22-14)8-10-2-5-12(18)6-3-10/h2-9,18H,1H3/b15-8- INCHIAUX=PTQFQYKDIQOOMX-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107632 SCANS=5198 54.781422 2647.0 82.406723 2393.0 87.530617 2431.0 106.667374 2554.0 117.034477 296012.0 136.21933 2632.0 151.039902 2487.0 158.978363 4246.0 164.926651 23632.0 169.359131 2400.0 175.039856 88789.0 175.056931 2871.0 192.228195 2582.0 195.044571 5284.0 223.039642 3469.0 230.986038 305404.0 236.047836 4323.0 239.036621 3864.0 251.071396 17142.0 254.986954 16109.0 269.082031 4095.0 274.992432 4264.0 294.982849 71855.0 295.061188 2151383.0 482.139374 2845.0 597.181213 2838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107633 PEPMASS=297.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-hydroxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(O)cc1)O2 INCHI=InChI=1S/C17H12O5/c1-21-17(20)11-4-7-14-13(9-11)16(19)15(22-14)8-10-2-5-12(18)6-3-10/h2-9,18H,1H3/b15-8- INCHIAUX=PTQFQYKDIQOOMX-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107633 SCANS=5199 50.533211 2968.0 82.395233 3428.0 84.959869 6817.0 88.828117 3446.0 91.054207 41780.0 92.377373 2847.0 99.888 3515.0 107.049026 5496.0 119.049072 49704.0 121.028374 24304.0 133.028168 5738.0 135.043976 6455.0 141.069733 6251.0 145.028305 50954.0 151.039368 4938.0 153.069321 5560.0 154.077209 4817.0 158.928009 4419.0 165.018143 18438.0 165.069641 17013.0 166.077591 6487.0 169.101242 12342.0 178.077744 12740.0 178.547699 3264.0 179.033768 342789.0 179.084885 41910.0 181.064636 25607.0 182.072754 66167.0 190.077728 3480.0 191.034149 24995.0 193.064072 4751.0 194.072189 7036.0 197.096207 68334.0 202.545868 3024.0 207.080414 3479.0 209.059738 61051.0 210.067551 111906.0 214.917557 5837.0 221.059097 12629.0 225.090714 14982.0 232.928101 61932.0 235.074234 4353.0 237.054367 131610.0 238.061554 31676.0 241.085144 50417.0 250.938889 33695.0 251.070084 417485.0 253.085632 12696.0 254.059006 4127.0 255.064484 11617.0 255.944458 5836.0 256.172455 4376.0 265.049316 96189.0 269.050568 5448.0 269.080414 142447.0 273.952148 4491.0 279.06488 134285.0 280.06842 12095.0 282.053253 4056.0 296.065125 16692.0 297.07547 7335824.0 299.061371 7338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107634 PEPMASS=447.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=57524-89-7 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 INCHIAUX=FZCHYNWYXKICIO-FZNHGJLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107634 SCANS=5200 55.055241 3948.0 57.070381 123199.0 57.07357 4252.0 62.54776 3944.0 65.104424 3295.0 65.261017 3609.0 66.672539 3262.0 66.731018 3218.0 67.054451 14129.0 69.070198 7064.0 71.04937 3945.0 73.940826 4460.0 79.054527 23935.0 81.033623 3783.0 81.070236 53089.0 83.049316 40247.0 85.065018 116781.0 91.054466 20138.0 93.069939 64232.0 95.049179 14658.0 95.085587 71555.0 97.064789 163737.0 99.043854 13791.0 99.080399 6855.0 103.075317 23545.0 105.069946 65687.0 107.049118 7366.0 107.085571 51087.0 109.064796 58548.0 109.10144 16043.0 111.08049 15306.0 117.069527 28965.0 119.085617 69707.0 121.064796 1422320.0 121.101067 27934.0 123.080406 140971.0 123.090607 5043.0 128.062637 3957.0 129.070114 37886.0 131.085587 60185.0 133.064865 34923.0 133.101303 56302.0 135.080399 115570.0 135.116653 27149.0 137.096054 30324.0 139.075546 4341.0 141.069748 66165.0 142.077209 6545.0 143.085495 206645.0 145.064728 6762.0 145.101181 123433.0 147.080566 87415.0 147.11676 155973.0 149.09613 45872.0 149.132477 31614.0 151.075897 5638.0 153.07048 3660.0 154.078629 5423.0 155.085587 81219.0 156.094254 3967.0 157.065445 6312.0 157.101196 105231.0 159.080551 56762.0 159.116623 85786.0 161.096069 85334.0 161.132797 33441.0 163.074783 3998.0 163.111633 96735.0 165.069748 6452.0 165.09137 5017.0 167.085663 57163.0 168.091812 3900.0 169.101089 113506.0 171.080688 88163.0 171.096909 5992.0 171.116577 65027.0 172.124985 14704.0 173.096069 157027.0 173.131958 35915.0 175.111618 64730.0 177.090561 4439.0 177.127121 18514.0 179.085846 7975.0 179.105911 5089.0 181.101364 47928.0 183.116821 88202.0 184.124603 4516.0 185.09639 68170.0 185.13269 69009.0 187.074585 3716.0 187.111786 107734.0 187.147858 16358.0 187.626526 3879.0 189.126907 33411.0 191.105698 8540.0 193.102325 35316.0 193.120377 7705.0 195.116699 51664.0 197.095795 27124.0 197.132751 40347.0 199.111969 38678.0 199.147675 14415.0 201.127441 43317.0 203.107101 5241.0 205.10173 12748.0 205.122665 19893.0 207.117218 76078.0 207.137512 13364.0 208.125015 5363.0 209.097305 6665.0 209.132523 166834.0 210.139328 5853.0 211.111694 31924.0 211.147705 45826.0 213.12793 44094.0 215.142166 16707.0 218.110641 5191.0 219.115982 15077.0 221.132965 43980.0 223.112579 26912.0 223.147781 40800.0 225.127457 62276.0 225.163788 28170.0 227.143127 40170.0 231.137863 24104.0 232.124542 5134.0 233.131943 38771.0 235.110199 5024.0 235.147339 20048.0 236.155853 5055.0 237.126404 17698.0 237.163101 25040.0 239.142578 93815.0 239.180237 6871.0 241.158127 19485.0 243.138824 25069.0 243.173492 14766.0 245.155014 8223.0 247.148254 35072.0 248.154739 3952.0 249.132187 7750.0 249.163681 159430.0 250.171265 4924.0 251.142883 105833.0 251.178894 57486.0 252.154144 9887.0 253.158417 84454.0 255.174774 4362.0 261.163483 39336.0 263.142578 15902.0 263.178436 29334.0 265.158234 51394.0 266.165283 8883.0 267.174042 483797.0 268.181885 182640.0 268.214783 7128.0 269.154236 32790.0 269.189301 298092.0 273.163483 37565.0 276.150269 5009.0 279.173981 190396.0 281.153107 33180.0 281.189728 96953.0 285.184601 36411.0 286.192017 8831.0 287.200195 95658.0 291.174011 151601.0 294.161072 18713.0 297.18457 486879.0 299.163086 16649.0 299.200623 13850.0 309.184448 498917.0 315.194366 59005.0 327.195099 791129.0 345.205658 1603761.0 371.25824 16821.0 429.261963 18189.0 447.273773 3347105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107635 PEPMASS=491.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=57524-89-7 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 INCHIAUX=FZCHYNWYXKICIO-FZNHGJLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107635 SCANS=5201 77.898888 2724.0 101.060928 62953.0 109.3134 2636.0 118.651138 2631.0 129.987137 2727.0 151.89946 2523.0 213.867737 2839.0 343.191559 51705.0 389.198853 9690.0 404.84436 2804.0 445.259735 24295.0 491.265411 312080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107636 PEPMASS=469.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=57524-89-7 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 INCHIAUX=FZCHYNWYXKICIO-FZNHGJLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107636 SCANS=5202 54.121239 3267.0 60.362339 2676.0 78.615913 2941.0 125.057587 3832.0 132.213074 3139.0 184.996689 3024.0 225.163071 5758.0 239.378922 3262.0 267.174957 5630.0 367.187408 570418.0 382.218048 3063.0 385.197998 14401.0 403.26355 2830.0 408.211121 6745.0 408.842682 3056.0 427.232239 17785.0 445.241577 6090.0 446.226685 3947.0 457.715363 3802.0 469.255585 4139009.0 487.265564 6165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107637 PEPMASS=481.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=57524-89-7 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 INCHIAUX=FZCHYNWYXKICIO-FZNHGJLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107637 SCANS=5203 52.51223 2217.0 106.852173 2674.0 109.695229 2501.0 114.715347 2384.0 130.490189 2508.0 155.362793 2466.0 166.077393 2336.0 258.339905 2558.0 344.877777 5588.0 412.864105 3410.0 481.235809 98535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107638 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Reichstein S CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16?,17?,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-HMGFGKNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107638 SCANS=5204 67.054657 273750.0 77.070717 244558.0 79.054787 500823.0 81.070343 1429074.0 83.049797 2070465.0 93.070267 1021234.0 95.085899 1096683.0 97.065247 37246784.0 105.069908 430952.0 107.085709 543669.0 109.065086 29940440.0 109.101143 287198.0 111.080383 233643.0 114.343788 269582.0 117.069893 268405.0 119.085693 890670.0 121.064903 910230.0 121.101379 313291.0 123.080452 2825306.0 131.08519 1076702.0 133.101288 894935.0 135.080887 308192.0 135.116867 246758.0 143.085281 1037512.0 145.101059 1654115.0 147.079971 352431.0 147.116165 900332.0 149.096069 550005.0 155.086075 284824.0 157.101089 1069315.0 159.117004 1649174.0 161.0961 889126.0 161.131927 807045.0 163.111389 1404665.0 169.100983 1182980.0 171.116287 1345605.0 173.095901 470958.0 173.132172 1568024.0 175.111511 247157.0 175.147919 371583.0 177.127319 402716.0 183.117371 852641.0 185.132568 1215067.0 187.11116 399182.0 187.147873 441413.0 189.127625 448460.0 195.117035 303540.0 197.13266 510250.0 201.127258 292603.0 203.143082 1181766.0 209.132065 489038.0 210.389633 424092.0 211.147156 1073022.0 213.127747 272462.0 215.142578 342057.0 225.164276 524679.0 227.140945 339157.0 229.159088 799846.0 235.148254 337194.0 241.1577 486364.0 243.172729 1077838.0 245.153564 282290.0 249.163498 275372.0 251.178696 1067817.0 253.158722 1394218.0 253.195023 1472496.0 265.19339 355324.0 269.189575 2850592.0 271.205292 1285932.0 275.177917 313449.0 281.189819 842736.0 283.204834 853727.0 287.200836 267022.0 293.189484 2504426.0 299.200592 2630244.0 301.214752 240034.0 304.366028 248255.0 311.199799 5257047.0 317.211029 447373.0 329.210724 6838482.0 347.221191 181616560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107639 PEPMASS=381.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Reichstein S CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16?,17?,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-HMGFGKNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107639 SCANS=5205 50.481571 18276.0 61.868149 20079.0 82.813522 19361.0 92.402802 37302.0 115.532021 19745.0 179.107117 22321.0 381.132202 38936.0 381.183929 864703.0 385.666138 26120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107640 PEPMASS=345.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Reichstein S CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16?,17?,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-HMGFGKNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107640 SCANS=5206 51.834869 2378.0 59.01334 3527.0 71.108017 2935.0 73.984291 2708.0 75.352966 2382.0 104.329277 3604.0 113.286743 2982.0 117.124001 2789.0 131.617889 2678.0 185.473328 3318.0 213.256165 2617.0 221.358414 3169.0 271.1698 4379.0 283.171265 19359.0 285.185944 518166.0 297.152405 4908.0 299.165344 343306.0 301.181946 3019.0 303.195953 34708.0 313.18103 2380419.0 315.196594 399791.0 327.196564 251633.0 329.175781 20705.0 345.168152 6212.0 345.20816 12903.0 347.186371 245134.0 359.184296 3633.0 367.783112 2833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107641 PEPMASS=228.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chlorophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H10ClNO3/c1-15-9(13)6-12-10(14)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,12,14) INCHIAUX=DMKJJRYYEGTEFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107641 SCANS=5207 59.189251 2349.0 75.023277 2927.0 86.999619 3967.0 105.935013 3636.0 105.946289 2597.0 110.999657 4633.0 114.442368 2635.0 128.950287 12218.0 138.572128 3066.0 138.9944 4151727.0 139.419113 3275.0 146.850922 2569.0 146.96106 4682.0 163.939865 29417.0 163.964081 2869.0 165.354416 2767.0 165.371796 2915.0 168.020782 170503.0 175.490448 2607.0 181.950806 20203.0 182.036346 14641.0 186.031693 4020.0 186.956314 25865.0 196.015686 285685.0 204.96701 3592.0 210.03125 36227.0 220.791245 2892.0 228.041809 115259.0 228.231766 87706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107642 PEPMASS=250.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chlorophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H10ClNO3/c1-15-9(13)6-12-10(14)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,12,14) INCHIAUX=DMKJJRYYEGTEFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107642 SCANS=5208 52.382271 2009.0 61.005009 2296.0 69.189919 1976.0 73.441467 1843.0 92.372803 2966.0 93.599693 2439.0 101.118134 2415.0 139.808273 2128.0 203.939285 2562.0 208.94371 8788.0 224.928101 2397.0 226.922836 11292.0 226.953812 10294.0 250.023468 85822.0 250.053207 2979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107643 PEPMASS=226.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chlorophenyl)carbonylamino]acetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H10ClNO3/c1-15-9(13)6-12-10(14)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,12,14) INCHIAUX=DMKJJRYYEGTEFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107643 SCANS=5209 50.830879 1854.0 52.09164 1962.0 54.278339 2192.0 68.482536 2061.0 69.308937 2056.0 79.746742 2304.0 82.401688 2505.0 83.426117 2143.0 96.483994 1933.0 118.656128 2595.0 122.893387 2852.0 123.901917 10110.0 136.909164 2359.0 141.912216 14794.0 150.011551 46515.0 166.005814 3748.0 194.001419 201247.0 226.027725 24747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107644 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lysergole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(CO)C=C2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m0/s1 INCHIAUX=BIXJFIJYBLJTMK-BONVTDFDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107644 SCANS=5210 63.14679 3709.0 65.42849 3154.0 66.739906 3220.0 70.065392 7335.0 82.566261 3429.0 83.153847 4174.0 87.035744 3464.0 100.075974 4921.0 112.695503 3671.0 121.895569 3688.0 129.001816 3980.0 136.203842 4291.0 144.080566 33631.0 154.064804 18329.0 156.080673 20246.0 167.071518 5678.0 168.08049 183448.0 170.097595 4626.0 180.080231 91224.0 182.08255 38370.0 191.073822 8107.0 192.081024 16148.0 193.08786 22359.0 194.076614 7922.0 194.096191 268968.0 196.113083 48664.0 197.107071 470733.0 206.096466 71685.0 207.092133 8212.0 208.111832 14909.0 209.106628 32497.0 210.091095 95979.0 212.106644 143816.0 213.922394 21504.0 221.107742 7383.0 222.115692 28321.0 223.122314 75828.0 224.106873 521823.0 224.130142 56593.0 225.13829 15541.0 226.330704 4071.0 231.932205 5477.0 237.138351 94846.0 239.117599 23799.0 240.125168 1274830.0 253.132233 7191.0 254.140457 7299.0 255.148682 18341810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107645 PEPMASS=426.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylth io)hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C21H23N5O3S/c1-11(2)28-15-8-6-14(7-9-15)20-24-16(12(3)29-20)10-30-21-25-17-18(26(21)5)22-13(4)23-19(17)27/h6-9,11H,10H2,1-5H3,(H,22,23,27) INCHIAUX=DZQHJSGGXCUACQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107645 SCANS=5211 51.877151 7319.0 69.033852 29182.0 72.013046 7117.0 76.457352 7576.0 76.46167 6721.0 83.875664 6754.0 105.589577 6963.0 119.037773 11545.0 119.049316 13527.0 120.044243 1541213.0 121.028816 13677.0 187.063644 35698.0 188.070389 15679585.0 197.049026 148136.0 200.070862 38119.0 208.37384 9316.0 208.392975 21379.0 230.117249 30873868.0 265.072906 10722.0 271.143402 46546.0 320.548462 6687.0 365.52832 7501.0 396.110901 10321.0 426.158386 13642927.0 449.829803 7279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107646 PEPMASS=448.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylth io)hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C21H23N5O3S/c1-11(2)28-15-8-6-14(7-9-15)20-24-16(12(3)29-20)10-30-21-25-17-18(26(21)5)22-13(4)23-19(17)27/h6-9,11H,10H2,1-5H3,(H,22,23,27) INCHIAUX=DZQHJSGGXCUACQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107646 SCANS=5212 69.033577 3511.0 93.556633 3646.0 120.044273 127266.0 128.710953 3744.0 147.534317 3555.0 188.070404 1625057.0 210.052643 18319.0 218.023026 244647.0 219.030853 1122003.0 230.117203 1018849.0 252.529831 3760.0 258.722168 3721.0 405.087952 6588.0 406.093048 59838.0 418.094574 15125.0 448.140625 8847668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107647 PEPMASS=424.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylth io)hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C21H23N5O3S/c1-11(2)28-15-8-6-14(7-9-15)20-24-16(12(3)29-20)10-30-21-25-17-18(26(21)5)22-13(4)23-19(17)27/h6-9,11H,10H2,1-5H3,(H,22,23,27) INCHIAUX=DZQHJSGGXCUACQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107647 SCANS=5213 58.547058 2281.0 63.68042 2416.0 73.95034 2383.0 83.534737 2128.0 85.062119 2189.0 90.212357 2335.0 92.375893 2469.0 118.654137 3774.0 123.701714 2505.0 163.06189 4055.0 193.01915 4285.0 194.026917 350436.0 195.034485 83960.0 204.640656 2361.0 215.505249 2795.0 228.088699 2627.0 424.145264 222589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107648 PEPMASS=383.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-chlorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23ClN2O2/c1-16-2-7-20-18(13-22(26)27-21(20)12-16)15-25-10-8-24(9-11-25)14-17-3-5-19(23)6-4-17/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=SWVQYIJFRLRPMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107648 SCANS=5214 56.0499 18332.0 78.763687 3547.0 83.060638 651043.0 84.06855 46523.0 85.076172 62518.0 86.060349 5413.0 86.084183 7331.0 89.038467 29746.0 97.076134 125251.0 98.999588 7801.0 110.838226 3279.0 125.015244 6881450.0 145.06398 6567.0 149.023438 5473.0 163.099335 24570.0 168.057526 47057.0 173.059341 5022.0 174.115265 5645.0 175.073822 4041.0 202.086212 5860.0 203.093918 13815.0 209.084702 16773.0 210.0905 5252.0 212.120743 3914.0 214.086029 18011.0 215.094147 6427.0 216.101807 100080.0 240.100784 5557.0 255.114349 7985.0 257.127991 350848.0 258.136292 203932.0 297.067505 14593.0 340.10849 4246.0 347.174805 38031.0 353.299652 4347.0 381.214447 3840.0 383.15152 9021674.0 385.100739 5692.0 401.091705 7376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107649 PEPMASS=242.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(3-chlorophenyl)carbonylamino]acetate, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H,13,15) INCHIAUX=ATNIQYFSDQIEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107649 SCANS=5215 50.015621 3976.0 50.26128 3070.0 51.023449 12142.0 64.273308 3449.0 64.403763 3064.0 66.26754 2929.0 75.02327 5810.0 76.539223 2971.0 79.017967 4853.0 81.881302 3277.0 86.999771 52146.0 90.472443 2771.0 110.998772 26436.0 114.994537 3579.0 122.229042 3449.0 125.015007 29084.0 129.010056 13076.0 137.034943 3383.0 138.994446 7760634.0 139.420181 3309.0 141.958618 7374.0 152.025986 67659.0 157.004974 70190.0 159.968491 4445.0 168.020905 1829256.0 182.984085 3899.0 184.051971 3383.0 184.585007 3587.0 185.98587 10143.0 186.031296 100229.0 196.015823 2615864.0 201.039551 3698.0 208.411804 4486.0 208.430756 6561.0 209.048264 6700.0 214.215851 3812.0 224.022003 5973.0 224.046844 183040.0 228.077866 20841.0 242.057434 391340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107650 PEPMASS=264.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(3-chlorophenyl)carbonylamino]acetate, chloride CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H,13,15) INCHIAUX=ATNIQYFSDQIEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107650 SCANS=5216 58.013851 2380.0 60.523319 2530.0 60.838032 2191.0 73.953163 3510.0 84.044403 2746.0 105.03273 2424.0 133.028076 4583.0 138.994049 8803.0 188.070908 12743.0 206.081085 468364.0 211.946136 9558.0 220.097702 5303.0 235.947113 2595.0 240.970596 2993.0 263.941925 42252.0 264.039459 291335.0 264.122833 1558935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107651 PEPMASS=435.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(2-methylpiperidyl)carbonyl]phenyl}(2,3,4-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)N2CCCCC2C)c(OC)c1OC INCHI=InChI=1S/C23H28N2O5/c1-15-9-7-8-14-25(15)23(27)16-10-5-6-11-18(16)24-22(26)17-12-13-19(28-2)21(30-4)20(17)29-3/h5-6,10-13,15H,7-9,14H2,1-4H3,(H,24,26) INCHIAUX=ZNLOZQFWYMUGDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107651 SCANS=5217 73.947281 3322.0 82.39238 3655.0 86.724243 3071.0 120.078056 3375.0 172.849472 3210.0 186.999603 13298.0 198.727356 3769.0 201.015503 14443.0 203.030899 26044.0 219.047775 9770.0 220.614334 4162.0 224.104889 7910.0 239.115768 22115.0 240.123123 7535.0 241.13089 279977.0 248.065979 4928.0 276.062561 14865.0 288.922699 5488.0 294.074463 26764.0 305.064087 4899.0 323.078369 3871.0 336.083099 41502.0 373.149017 4986.0 377.146851 7550.0 389.150024 5109.0 391.163452 23139.0 401.147919 3913.0 405.141876 60083.0 419.15564 30810.0 420.165619 26669.0 432.844269 5806.0 435.188446 7436564.0 437.552338 5462.0 476.213226 13846.0 627.00177 4177.0 763.263916 4964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107652 PEPMASS=413.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(2-methylpiperidyl)carbonyl]phenyl}(2,3,4-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)N2CCCCC2C)c(OC)c1OC INCHI=InChI=1S/C23H28N2O5/c1-15-9-7-8-14-25(15)23(27)16-10-5-6-11-18(16)24-22(26)17-12-13-19(28-2)21(30-4)20(17)29-3/h5-6,10-13,15H,7-9,14H2,1-4H3,(H,24,26) INCHIAUX=ZNLOZQFWYMUGDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107652 SCANS=5218 67.806122 2835.0 72.491829 3078.0 78.87352 2861.0 86.810249 2567.0 92.369743 2995.0 100.112129 330208.0 122.631416 3286.0 122.645271 2830.0 146.023529 37877.0 165.336761 2512.0 179.03418 27626.0 195.065125 185559.0 212.980484 2890.0 214.087891 2681.0 242.08226 6097.0 243.089996 4827.0 268.059845 3214.0 270.076752 5192.0 284.05426 10822.0 298.651855 2994.0 299.078125 38773.0 314.101776 1996232.0 413.204407 3811.0 413.266663 4612.0 443.1474 3305.0 461.693542 3206.0 471.389282 2849.0 487.84137 2723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107653 PEPMASS=176.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-acetyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C11H13NO/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-12/h2-5H,6-8H2,1H3 INCHIAUX=JBPPSLURCSFQDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107653 SCANS=5219 61.404949 3354.0 65.434891 3920.0 72.04483 5858.0 77.039001 7131.0 84.589409 3547.0 91.054367 13717.0 92.375183 4450.0 93.06987 23874.0 97.007988 4198.0 104.282677 4210.0 105.069901 1266547.0 106.991753 16297.0 107.08564 7578.0 115.054207 6713.0 117.069839 211448.0 119.072456 5479.0 125.002083 24676.0 132.080566 43033.0 134.096436 8577612.0 135.080582 46991.0 158.002716 5270.0 174.0914 5448.0 175.505539 4764.0 176.106964 11897031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107654 PEPMASS=198.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-acetyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C11H13NO/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-12/h2-5H,6-8H2,1H3 INCHIAUX=JBPPSLURCSFQDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107654 SCANS=5220 53.939911 2058.0 54.553471 2183.0 59.703121 2134.0 71.381104 2039.0 74.93132 8587.0 82.392792 2205.0 96.732529 2446.0 113.963448 3625.0 115.956383 2659.0 115.964256 9661.0 126.955559 28307.0 133.950134 9809.0 133.968124 4278.0 144.954651 2050.0 144.96611 17532.0 146.98175 2332.0 156.965668 17314.0 174.091156 2702.0 174.976456 1991.0 174.986664 2457.0 198.000763 3916.0 198.089355 33620.0 266.957367 2574.0 378.569427 2183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107655 PEPMASS=335.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl]-4-oxo-4-phenylbutanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)CCC(=O)c1ccccc1 INCHI=InChI=1S/C21H22N2O2/c1-15-17(18-9-5-6-10-19(18)23-15)13-14-22-21(25)12-11-20(24)16-7-3-2-4-8-16/h2-10,23H,11-14H2,1H3,(H,22,25) INCHIAUX=GGDVLEZRUWOZCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107655 SCANS=5221 59.248051 7414.0 63.510078 6342.0 77.039383 30478.0 82.416298 7678.0 103.053749 9725.0 105.03334 822026.0 105.069527 45932.0 115.054108 355282.0 115.063393 8816.0 117.069847 160193.0 133.064636 1419608.0 143.048691 14205.0 143.073059 66576.0 157.087967 28281.0 158.096283 13260398.0 161.059448 14259981.0 175.122711 2016403.0 178.086105 123122.0 204.101624 52464.0 303.185272 16520.0 317.163879 681365.0 318.146484 7029.0 335.17453 4960134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107656 PEPMASS=357.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl]-4-oxo-4-phenylbutanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)CCC(=O)c1ccccc1 INCHI=InChI=1S/C21H22N2O2/c1-15-17(18-9-5-6-10-19(18)23-15)13-14-22-21(25)12-11-20(24)16-7-3-2-4-8-16/h2-10,23H,11-14H2,1H3,(H,22,25) INCHIAUX=GGDVLEZRUWOZCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107656 SCANS=5222 51.918331 7971.0 66.756363 9455.0 68.397278 7933.0 70.737572 7908.0 71.928093 8251.0 82.126572 8256.0 82.830322 8525.0 102.586288 8846.0 138.366333 8738.0 169.426346 9354.0 172.167374 9616.0 298.099304 10200.0 339.142456 18206.0 357.156677 36444948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107657 PEPMASS=333.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl]-4-oxo-4-phenylbutanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)CCC(=O)c1ccccc1 INCHI=InChI=1S/C21H22N2O2/c1-15-17(18-9-5-6-10-19(18)23-15)13-14-22-21(25)12-11-20(24)16-7-3-2-4-8-16/h2-10,23H,11-14H2,1H3,(H,22,25) INCHIAUX=GGDVLEZRUWOZCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107657 SCANS=5223 62.33728 2410.0 66.938492 2208.0 68.522797 2363.0 73.980179 2733.0 82.001427 2120.0 86.779533 2117.0 92.410103 3933.0 95.733673 2581.0 97.693771 2711.0 98.024673 58478.0 110.518417 2639.0 112.985619 3187.0 118.694267 2863.0 133.065567 13886.0 158.061111 74237.0 159.044708 4519.0 173.108047 14230.0 176.071274 15435.0 216.629044 2417.0 255.114456 2837.0 292.982788 8749.0 299.449097 2505.0 312.988678 3302.0 314.971985 3479.0 332.985382 14891.0 333.160645 347479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107658 PEPMASS=379.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl]-4-oxo-4-phenylbutanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)CCC(=O)c1ccccc1 INCHI=InChI=1S/C21H22N2O2/c1-15-17(18-9-5-6-10-19(18)23-15)13-14-22-21(25)12-11-20(24)16-7-3-2-4-8-16/h2-10,23H,11-14H2,1H3,(H,22,25) INCHIAUX=GGDVLEZRUWOZCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107658 SCANS=5224 73.973671 2745.0 100.924316 2291.0 104.319107 2115.0 115.60405 2166.0 136.250839 3147.0 144.031754 2180.0 146.961273 19724.0 158.020416 2318.0 174.955994 221370.0 195.030853 2216.0 196.189194 2595.0 220.0634 2999.0 242.943588 125369.0 310.930511 20544.0 333.160858 29634.0 378.98114 28907.0 436.491974 2720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107659 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=17199-29-0 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 INCHIAUX=IWYDHOAUDWTVEP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107659 SCANS=5225 65.039513 15087.0 81.029343 7687.0 92.389969 9920.0 93.034653 132738.0 96.844704 8743.0 104.301643 8394.0 105.034698 19785.0 107.050484 3415817.0 121.029678 343795.0 136.22699 9469.0 151.040298 7011481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107660 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=17199-29-0 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 INCHIAUX=IWYDHOAUDWTVEP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107660 SCANS=5226 53.178139 8230.0 76.970413 8747.0 104.303658 11216.0 106.992996 14218.0 107.050377 376662.0 121.029739 41843.0 151.0401 635481.0 158.000381 9642.0 162.980957 8623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107661 PEPMASS=303.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=17199-29-0 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 INCHIAUX=IWYDHOAUDWTVEP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107661 SCANS=5227 73.962997 2442.0 151.026291 4189.0 151.040009 112269.0 179.631119 2442.0 210.922363 3117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107662 PEPMASS=318.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-2-oxochromene-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc2cc(Br)ccc2oc1=O INCHI=InChI=1S/C12H9BrO4/c1-2-16-11(14)9-6-7-5-8(13)3-4-10(7)17-12(9)15/h3-6H,2H2,1H3 INCHIAUX=RXGDNKCWEKUYQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107662 SCANS=5228 82.390533 2568.0 85.990387 2636.0 92.371033 3002.0 220.122025 2547.0 220.631989 2364.0 318.956512 1474399.0 319.151672 9979.0 319.18692 216939.0 319.220551 8197.0 333.59671 2752.0 336.967529 4446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107663 PEPMASS=296.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-2-oxochromene-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc2cc(Br)ccc2oc1=O INCHI=InChI=1S/C12H9BrO4/c1-2-16-11(14)9-6-7-5-8(13)3-4-10(7)17-12(9)15/h3-6H,2H2,1H3 INCHIAUX=RXGDNKCWEKUYQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107663 SCANS=5229 50.993469 2913.0 74.096764 4137.0 75.861313 2972.0 89.610313 3681.0 104.282547 4484.0 118.041443 3340.0 123.386673 3071.0 166.948563 60940.0 206.94249 4539.0 222.938141 107382.0 222.961838 5885.0 232.926987 12558.0 250.932709 254036.0 268.943512 10121706.0 270.947601 20801.0 279.19339 11102.0 296.97467 1541722.0 299.059174 5393.0 309.967743 3924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107664 PEPMASS=294.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1ccc(Cl)cc1Cl)c1ccc(O)cc1O INCHI=InChI=1S/C14H10Cl2O3/c15-9-2-1-8(12(16)6-9)5-13(18)11-4-3-10(17)7-14(11)19/h1-4,6-7,17,19H,5H2 INCHIAUX=ISVZIHOQKCBQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107664 SCANS=5230 51.39254 2546.0 59.018902 2280.0 68.994766 2941.0 75.217987 2382.0 91.018852 76148.0 92.377197 4121.0 104.499611 2468.0 108.021622 5613.0 109.021927 2274.0 109.029572 44915.0 118.648956 2690.0 135.008789 274664.0 136.016495 10529.0 136.206589 3594.0 136.932648 2803.0 142.990097 4170.0 153.006409 4665.0 153.019379 87612.0 158.977432 25156.0 164.926788 17708.0 177.541321 2643.0 184.956375 13398.0 195.044067 3575.0 212.197205 3342.0 215.027267 96911.0 217.006577 13447.0 223.039032 3355.0 226.966263 2810.0 227.249069 2941.0 230.986328 79551.0 231.021652 45869.0 254.98674 14360.0 259.016937 734983.0 274.994507 4398.0 276.982635 11519.0 294.993652 2161942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107665 PEPMASS=297.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1ccc(Cl)cc1Cl)c1ccc(O)cc1O INCHI=InChI=1S/C14H10Cl2O3/c15-9-2-1-8(12(16)6-9)5-13(18)11-4-3-10(17)7-14(11)19/h1-4,6-7,17,19H,5H2 INCHIAUX=ISVZIHOQKCBQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107665 SCANS=5231 61.654869 2453.0 75.0233 2877.0 84.959953 12635.0 92.36834 3091.0 106.829826 2644.0 118.646606 3614.0 123.044083 92899.0 125.731758 2742.0 133.029129 5279.0 137.023376 136794.0 143.507965 2581.0 151.038879 23294.0 158.927643 5659.0 158.976334 257168.0 172.956314 3352.0 181.064819 77332.0 186.952377 3950.0 186.97113 81177.0 187.030746 5914.0 204.931625 4869.0 214.918488 13095.0 215.025528 38898.0 216.033783 57410.0 232.92807 50740.0 233.035767 3331.0 244.028503 45957.0 250.941086 44231.0 251.00238 987429.0 255.942551 5769.0 264.470551 3249.0 273.95517 5739.0 278.997253 288160.0 279.230133 4624.0 297.007843 2128734.0 299.061462 13321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107666 PEPMASS=590.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethan-1-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1ccc(Cl)cc1Cl)c1ccc(O)cc1O INCHI=InChI=1S/C14H10Cl2O3/c15-9-2-1-8(12(16)6-9)5-13(18)11-4-3-10(17)7-14(11)19/h1-4,6-7,17,19H,5H2 INCHIAUX=ISVZIHOQKCBQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107666 SCANS=5232 97.016724 3027.0 104.283684 2293.0 114.304688 2797.0 118.65419 2539.0 130.024338 2916.0 132.112656 3470.0 135.00943 4472.0 146.047333 3787.0 155.834366 2698.0 169.629501 2577.0 188.836685 2701.0 198.490723 2864.0 259.017059 27195.0 294.993591 179299.0 350.000214 3337.0 455.750977 2912.0 590.984192 17697.0 683.297607 2995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107667 PEPMASS=345.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(3-chloro-2-methylphenyl)amino]azamethylene}-1-(2-hydroxyethyl)-4-methyl-2 ,6-dioxohydropyridine-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1cccc(Cl)c1C INCHI=InChI=1S/C16H15ClN4O3/c1-9-11(8-18)15(23)21(6-7-22)16(24)14(9)20-19-13-5-3-4-12(17)10(13)2/h3-5,19,22H,6-7H2,1-2H3/b20-14- INCHIAUX=RSXQBPOUDUEDHQ-ZHZULCJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107667 SCANS=5233 65.998039 24629.0 71.515984 3047.0 73.977753 3184.0 76.73539 2632.0 77.014183 4058.0 86.024872 9738.0 91.030113 51373.0 98.81205 2934.0 102.644928 3087.0 107.02449 3233.0 112.985741 4650.0 119.024673 5732.0 120.032883 4541.0 121.04071 22821.0 133.040741 35773.0 135.02002 29225.0 137.011612 3031.0 137.035507 31809.0 148.028366 3727.0 149.035507 73667.0 166.006134 43025.0 175.051025 11593.0 177.029999 3551.0 178.06189 13019.0 179.04599 14820.0 179.069733 21507.0 179.845398 2594.0 181.025513 5075.0 188.046753 2872.0 191.046799 3323.0 193.061798 15218.0 200.046753 6085.0 204.041672 21730.0 205.049438 5460.0 207.064713 56631.0 215.037796 24289.0 218.0569 63655.0 222.066696 20280.0 231.032562 11124.0 238.059692 4166.0 256.029205 3116.0 258.043549 20297.0 264.064575 12115.0 273.042999 20592.0 278.986755 3597.0 280.982605 62286.0 287.060669 4716.0 291.092987 3209.0 294.977753 3155.0 299.05899 16200.0 301.049225 12781.0 304.98175 22453.0 309.057617 4075.0 309.098236 10921.0 315.056244 3632.0 317.069794 30527.0 324.987396 12001.0 327.064301 18007.0 345.075928 3777683.0 448.70932 3112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107668 PEPMASS=347.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[(3-chloro-2-methylphenyl)amino]azamethylene}-1-(2-hydroxyethyl)-4-methyl-2 ,6-dioxohydropyridine-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1cccc(Cl)c1C INCHI=InChI=1S/C16H15ClN4O3/c1-9-11(8-18)15(23)21(6-7-22)16(24)14(9)20-19-13-5-3-4-12(17)10(13)2/h3-5,19,22H,6-7H2,1-2H3/b20-14- INCHIAUX=RSXQBPOUDUEDHQ-ZHZULCJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107668 SCANS=5234 51.441189 3061.0 62.06036 11506.0 65.039001 14320.0 70.028961 3921.0 72.044678 5047.0 80.947952 4894.0 82.415932 3944.0 89.039124 3552.0 93.044571 2959.0 106.065117 54730.0 111.055023 6233.0 117.05732 32845.0 125.015121 50000.0 128.025894 27709.0 135.055267 5923.0 136.049637 4901.0 136.238708 3874.0 140.002228 17202.0 140.026016 261752.0 141.033875 2538463.0 143.02565 6843.0 147.054962 7331.0 149.034363 13852.0 151.0504 4424.0 152.025879 13632.0 153.021469 39020.0 158.011414 6019.0 159.018616 12642.0 159.055557 4841.0 162.066132 74391.0 164.025894 3279.0 164.045013 15117.0 165.052979 3423.0 174.065231 4762.0 175.050064 14455.0 176.045242 40850.0 177.050583 3517.0 177.064941 25958.0 178.060608 37842.0 189.066284 30419.0 190.060852 452482.0 202.060852 345085.0 215.035614 6658.0 223.074219 4931.0 230.046707 5008.0 231.033356 5117.0 241.01651 12148.0 243.031311 20859.0 245.607742 3375.0 251.093933 3855.0 255.406876 3398.0 257.058746 5831.0 258.042664 94465.0 260.057373 3576.0 266.115936 16661.0 267.0867 45459.0 268.025391 5287.0 276.052246 6596.0 277.084198 19092.0 284.091278 5778.0 285.052979 19210.0 286.036713 86208.0 286.071991 3659.0 293.102631 34212.0 294.110748 17089.0 301.084656 15423.0 303.064117 7179.0 304.044098 28989.0 311.071503 14706.0 311.112915 136307.0 312.052429 84073.0 312.118958 7018.0 313.059143 5711.0 314.05661 33945.0 319.093048 3954.0 319.189301 3407.0 329.079285 2060167.0 330.131866 13155.0 332.02179 5007.0 332.064362 30428.0 347.089905 4014021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107669 PEPMASS=369.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[(3-chloro-2-methylphenyl)amino]azamethylene}-1-(2-hydroxyethyl)-4-methyl-2 ,6-dioxohydropyridine-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1cccc(Cl)c1C INCHI=InChI=1S/C16H15ClN4O3/c1-9-11(8-18)15(23)21(6-7-22)16(24)14(9)20-19-13-5-3-4-12(17)10(13)2/h3-5,19,22H,6-7H2,1-2H3/b20-14- INCHIAUX=RSXQBPOUDUEDHQ-ZHZULCJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107669 SCANS=5235 50.19429 2581.0 53.957119 2185.0 80.792412 2330.0 88.634918 2438.0 93.383652 2492.0 97.463181 2422.0 115.547913 2342.0 135.537735 2254.0 165.054123 5994.0 256.048645 5675.0 284.090698 5794.0 321.074188 3268.0 335.090271 22050.0 349.10672 91554.0 358.061279 3360.0 368.0737 13071.0 369.071747 1707573.0 387.081879 21722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107670 PEPMASS=335.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=strychnine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 INCHIAUX=QMGVPVSNSZLJIA-FVWCLLPLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107670 SCANS=5236 50.296341 3183.0 56.96711 3084.0 61.640968 2992.0 63.629051 3291.0 73.955803 4138.0 84.632973 3309.0 92.379936 4543.0 114.58094 4439.0 120.397423 3800.0 144.671158 3959.0 184.075775 55782.0 212.249527 3383.0 213.344772 4403.0 220.074966 14138.0 222.090836 22120.0 234.090317 5176.0 248.105774 7117.0 262.121246 15610.0 264.101501 79019.0 266.117584 5029.0 272.108276 6143.0 290.118683 13193.0 292.13089 7578.0 307.142761 29092.0 333.587646 4509.0 335.174683 13950810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107671 PEPMASS=498.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sodium taurodeoxycholate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107671 SCANS=5237 53.475651 2538.0 54.22044 3180.0 56.59697 3110.0 104.272629 3956.0 106.383308 2840.0 106.605339 3061.0 106.981102 4373.0 118.646469 3409.0 124.007179 17494.0 139.462982 2915.0 171.026245 3421.0 207.756943 7412.0 207.777939 9629.0 303.409424 3833.0 329.555115 3243.0 458.269104 3511.0 498.289795 5917074.0 499.292969 17017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107672 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sodium taurodeoxycholate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107672 SCANS=5238 67.054626 5092.0 79.054749 2970.0 81.070312 15805.0 82.381599 2633.0 83.085876 5332.0 87.093803 3697.0 93.07 10318.0 95.085648 16756.0 105.069893 12226.0 107.085602 18347.0 109.101181 14809.0 119.08548 12532.0 119.962807 2944.0 121.101082 14605.0 123.761299 2960.0 126.021942 119872.0 133.101379 10893.0 135.116989 29859.0 145.101425 6410.0 147.116867 18196.0 149.096359 3329.0 149.132919 22518.0 157.100388 4044.0 159.116455 14326.0 161.132721 22908.0 163.14769 5132.0 169.101181 4630.0 173.132111 4558.0 175.14769 12751.0 177.127716 6377.0 187.147842 10893.0 189.127197 5257.0 189.164566 4274.0 190.265106 3508.0 191.142807 10490.0 199.148422 5366.0 201.164078 12725.0 203.143585 18361.0 203.179199 4505.0 208.064423 28553.0 211.148468 19344.0 213.163971 4861.0 215.179337 42754.0 220.938766 2803.0 222.079208 5372.0 225.163986 11005.0 227.179993 4799.0 229.15892 22321.0 229.195267 14577.0 239.179062 4572.0 243.174484 6109.0 243.210403 6689.0 245.192291 2700.0 257.18924 5790.0 274.110596 5357.0 297.256592 3926.0 316.155762 3120.0 321.25766 33288.0 328.157318 11146.0 339.268555 79648.0 354.174042 14418.0 382.204742 11751.0 464.282928 975007.0 482.293671 188588.0 500.304535 132483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107673 PEPMASS=522.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sodium taurodeoxycholate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107673 SCANS=5239 54.977741 3747.0 66.73745 3150.0 71.590767 3186.0 83.235359 3632.0 85.49572 3278.0 91.933167 3750.0 92.359818 3739.0 107.085533 4582.0 117.490341 3260.0 125.096519 3746.0 125.799118 4003.0 130.977356 15155.0 135.116425 4421.0 148.003937 1506441.0 159.116501 4441.0 211.146362 4435.0 220.614853 3318.0 225.163315 4154.0 229.159012 7339.0 297.220825 6188.0 321.25882 25595.0 339.268402 16995.0 361.249939 97183.0 378.281891 5540.0 379.260712 50424.0 397.27121 697552.0 468.251953 16944.0 486.264618 858443.0 493.766937 3941.0 504.27536 1442365.0 522.286011 2918031.0 540.281433 21687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107674 PEPMASS=385.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-[(2-methoxyphenyl)carbonyl]piperazinyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(C(=O)c3ccccc3OC)CC2)cc1OC INCHI=InChI=1S/C21H24N2O5/c1-26-17-7-5-4-6-16(17)21(25)23-12-10-22(11-13-23)20(24)15-8-9-18(27-2)19(14-15)28-3/h4-9,14H,10-13H2,1-3H3 INCHIAUX=PPJFQUVPDBWDNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107674 SCANS=5240 53.03912 11874.0 66.74601 3859.0 73.955643 3276.0 74.562912 3002.0 77.038727 8613.0 79.054649 26915.0 80.952118 2933.0 92.025848 7124.0 94.041809 4939.0 95.049454 3658.0 100.952904 2981.0 107.049492 5035.0 109.028503 6016.0 109.064819 6399.0 116.613564 3198.0 120.020569 3466.0 122.036461 12774.0 126.03096 4757.0 131.995026 3038.0 135.044052 3053907.0 136.218094 2975.0 155.069641 22704.0 164.506393 5358.0 165.054642 5284111.0 165.605927 7083.0 385.175446 1154649.0 389.089874 3247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107675 PEPMASS=407.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-[(2-methoxyphenyl)carbonyl]piperazinyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(C(=O)c3ccccc3OC)CC2)cc1OC INCHI=InChI=1S/C21H24N2O5/c1-26-17-7-5-4-6-16(17)21(25)23-12-10-22(11-13-23)20(24)15-8-9-18(27-2)19(14-15)28-3/h4-9,14H,10-13H2,1-3H3 INCHIAUX=PPJFQUVPDBWDNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107675 SCANS=5241 71.877983 3007.0 74.42437 2902.0 82.39679 3215.0 86.680313 3616.0 104.286987 3593.0 115.247513 3277.0 118.338577 2961.0 124.940514 3137.0 142.354141 3262.0 305.622284 3403.0 334.548492 3497.0 392.132874 15472.0 407.157257 8142933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107676 PEPMASS=452.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxyindol-3-yl)ethyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetamid e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)C(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2c1 INCHI=InChI=1S/C28H25N3O3/c1-31-24-11-7-6-10-21(24)25(26(31)18-8-4-3-5-9-18)27(32)28(33)29-15-14-19-17-30-23-13-12-20(34-2)16-22(19)23/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,33) INCHIAUX=NNIGFZPZRIVZTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107676 SCANS=5242 54.749161 4623.0 73.940361 5505.0 76.527748 3490.0 79.17083 4210.0 81.896156 4027.0 92.362007 5136.0 118.634804 4640.0 157.948624 4370.0 159.067596 25639.0 159.29628 4881.0 173.083603 9003.0 174.091156 532971.0 178.076859 6673.0 189.103668 7827.0 190.067093 4854.0 199.084839 6189.0 204.083664 9201.0 205.089951 7647.0 208.111984 277534.0 217.097046 146270.0 219.068115 25757.0 227.080795 21599.0 233.082443 8584.0 233.169968 15015.0 234.091034 16454080.0 235.019104 6971.0 244.111038 6746.0 245.093307 7232.0 271.064758 5898.0 279.113525 5891.0 299.057617 18701.0 406.186676 6892.0 424.200867 313411.0 434.185333 354747.0 452.196136 3462388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107677 PEPMASS=474.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxyindol-3-yl)ethyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetamid e CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)C(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2c1 INCHI=InChI=1S/C28H25N3O3/c1-31-24-11-7-6-10-21(24)25(26(31)18-8-4-3-5-9-18)27(32)28(33)29-15-14-19-17-30-23-13-12-20(34-2)16-22(19)23/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,33) INCHIAUX=NNIGFZPZRIVZTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107677 SCANS=5243 51.3144 2949.0 54.328671 2959.0 69.78833 3912.0 73.942574 3072.0 97.76413 3060.0 124.320358 3043.0 150.79248 3077.0 191.290665 3155.0 239.078201 6481.0 459.154572 30855.0 474.178497 6230550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107678 PEPMASS=496.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxyindol-3-yl)ethyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetamid e CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)C(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2c1 INCHI=InChI=1S/C28H25N3O3/c1-31-24-11-7-6-10-21(24)25(26(31)18-8-4-3-5-9-18)27(32)28(33)29-15-14-19-17-30-23-13-12-20(34-2)16-22(19)23/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,33) INCHIAUX=NNIGFZPZRIVZTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107678 SCANS=5244 76.221802 2312.0 92.37645 2805.0 109.706612 2445.0 118.654373 3120.0 144.046066 3887.0 204.08194 22122.0 211.630646 2934.0 214.557465 2567.0 218.061096 6008.0 277.098541 3169.0 291.883209 3492.0 359.869995 3772.0 427.8591 4081.0 435.159332 10231.0 450.182251 499152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107679 PEPMASS=450.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxyindol-3-yl)ethyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetamid e CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)C(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2c1 INCHI=InChI=1S/C28H25N3O3/c1-31-24-11-7-6-10-21(24)25(26(31)18-8-4-3-5-9-18)27(32)28(33)29-15-14-19-17-30-23-13-12-20(34-2)16-22(19)23/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,33) INCHIAUX=NNIGFZPZRIVZTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107679 SCANS=5245 59.690681 3220.0 60.26506 2827.0 63.852051 2711.0 91.786591 2762.0 104.281143 3589.0 107.706787 3531.0 118.659668 3231.0 128.050629 5093.0 136.207275 3432.0 144.045303 98412.0 145.05304 17372.0 147.03244 3604.0 157.053116 26542.0 158.06102 4007.0 159.03273 5641.0 160.040512 5641.0 172.041077 3775.0 192.081558 6897.0 201.067368 13156.0 204.081406 351422.0 206.097794 61950.0 207.068802 39150.0 208.739395 3370.0 208.924072 10371.0 213.06723 3956.0 215.082809 25450.0 218.060715 190705.0 220.076309 5066.0 222.091873 13440.0 225.076675 4956.0 234.090485 3123.0 246.055679 7354.0 248.070251 31589.0 248.108459 15369.0 249.078033 3500.0 249.104294 6001.0 257.62851 3135.0 264.066559 3495.0 266.082092 12912.0 273.10498 3293.0 277.097626 153139.0 277.130341 5599.0 278.8638 3234.0 291.114227 7450.0 303.24704 4373.0 435.158569 190999.0 447.689728 3976.0 450.182678 4691292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107680 PEPMASS=364.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(phenylmethoxy)phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC INCHI=InChI=1S/C22H21NO4/c1-25-20-13-8-17(14-21(20)26-2)22(24)23-18-9-11-19(12-10-18)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,23,24) INCHIAUX=VBCMXIZVHOISSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107680 SCANS=5246 65.038887 39422.0 70.751427 3731.0 79.054489 5507.0 91.054329 2890584.0 98.036133 4469.0 98.990898 3040.0 107.049171 29401.0 109.028343 4267.0 118.651939 3443.0 122.035812 3945.0 124.051781 401962.0 126.030296 3273.0 136.2099 3535.0 139.075226 358184.0 145.149796 3787.0 151.074066 4815.0 155.069519 4268.0 165.054504 1516730.0 198.090225 7402.0 214.098099 21462.0 229.121185 7038.0 273.099701 13699.0 349.132782 7094.0 364.153625 6270652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107681 PEPMASS=386.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(phenylmethoxy)phenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC INCHI=InChI=1S/C22H21NO4/c1-25-20-13-8-17(14-21(20)26-2)22(24)23-18-9-11-19(12-10-18)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,23,24) INCHIAUX=VBCMXIZVHOISSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107681 SCANS=5247 58.637112 2911.0 85.658821 2767.0 159.12999 3035.0 188.071548 2920.0 208.59169 4238.0 208.610001 3998.0 233.232025 3014.0 295.079773 27987.0 338.988708 3138.0 345.040955 5597.0 371.111877 5644.0 384.122101 3904.0 384.176727 3893.0 386.135681 5315086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107682 PEPMASS=398.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(phenylmethoxy)phenyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC INCHI=InChI=1S/C22H21NO4/c1-25-20-13-8-17(14-21(20)26-2)22(24)23-18-9-11-19(12-10-18)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,23,24) INCHIAUX=VBCMXIZVHOISSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107682 SCANS=5248 63.550709 1814.0 64.610298 2775.0 73.970772 2084.0 74.158188 2392.0 104.300583 3932.0 136.226273 2395.0 150.194382 2254.0 164.330048 2878.0 164.641495 2342.0 165.395294 2170.0 397.980988 4100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107683 PEPMASS=362.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(phenylmethoxy)phenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC INCHI=InChI=1S/C22H21NO4/c1-25-20-13-8-17(14-21(20)26-2)22(24)23-18-9-11-19(12-10-18)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,23,24) INCHIAUX=VBCMXIZVHOISSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107683 SCANS=5249 58.210602 2501.0 90.016083 2555.0 134.02475 34358.0 186.567612 2658.0 197.085236 20059.0 215.444412 2330.0 228.066315 5639.0 241.037872 44621.0 256.061707 233534.0 271.085144 1453047.0 347.118256 3651.0 362.139923 176406.0 374.393005 2644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107684 PEPMASS=554.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C29H32BrNO5/c1-5-35-23-14-19(13-20(30)27(23)33)25-24(28(34)36-12-11-18-9-7-6-8-10-18)17(2)31-21-15-29(3,4)16-22(32)26(21)25/h6-10,13-14,25,31,33H,5,11-12,15-16H2,1-4H3 INCHIAUX=LQJYTRZVKSKKGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107684 SCANS=5250 60.528759 4501.0 69.320457 3311.0 94.652763 3465.0 105.069893 115826.0 178.050049 70611.0 216.1017 40505.0 218.118164 5127.0 234.112244 3851715.0 324.121521 5044.0 338.174591 8979557.0 403.042328 7179.0 432.079498 139224.0 554.153137 605794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107685 PEPMASS=552.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C29H32BrNO5/c1-5-35-23-14-19(13-20(30)27(23)33)25-24(28(34)36-12-11-18-9-7-6-8-10-18)17(2)31-21-15-29(3,4)16-22(32)26(21)25/h6-10,13-14,25,31,33H,5,11-12,15-16H2,1-4H3 INCHIAUX=LQJYTRZVKSKKGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107685 SCANS=5251 53.09726 3438.0 54.596088 3245.0 78.918716 993514.0 82.8162 3235.0 99.965919 3016.0 101.202133 3281.0 154.078201 3065.0 161.374924 3054.0 161.949448 3314.0 170.097687 13699.0 185.932251 482771.0 186.940079 300486.0 188.108139 232574.0 214.087845 5761.0 214.971512 216333.0 216.066483 15541.0 231.088058 4370.0 232.097992 93403.0 238.04866 3796.0 293.105927 3690.0 320.131531 4518.0 321.099701 17287.0 336.16095 155692.0 374.040344 13572.0 386.00235 21472.0 402.034058 4444.0 430.066345 34586.0 448.075134 7243.0 552.139587 3143043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107686 PEPMASS=576.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C29H32BrNO5/c1-5-35-23-14-19(13-20(30)27(23)33)25-24(28(34)36-12-11-18-9-7-6-8-10-18)17(2)31-21-15-29(3,4)16-22(32)26(21)25/h6-10,13-14,25,31,33H,5,11-12,15-16H2,1-4H3 INCHIAUX=LQJYTRZVKSKKGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107686 SCANS=5252 51.602631 3547.0 58.81078 3207.0 71.231232 3364.0 72.235817 3371.0 73.028877 3570.0 73.94487 3426.0 100.80619 3396.0 102.619118 3585.0 105.069923 16279.0 121.269707 3957.0 162.689529 3808.0 207.83876 3147.0 472.07724 4906.0 547.096375 6384.0 561.107361 4583.0 572.58252 5617.0 576.135254 8218002.0 579.717957 5127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107687 PEPMASS=598.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C29H32BrNO5/c1-5-35-23-14-19(13-20(30)27(23)33)25-24(28(34)36-12-11-18-9-7-6-8-10-18)17(2)31-21-15-29(3,4)16-22(32)26(21)25/h6-10,13-14,25,31,33H,5,11-12,15-16H2,1-4H3 INCHIAUX=LQJYTRZVKSKKGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107687 SCANS=5253 57.066212 3049.0 78.918747 44415.0 118.659401 3262.0 138.509155 2690.0 166.323425 2915.0 179.278946 3089.0 185.931778 24741.0 186.485611 2645.0 186.939926 12794.0 188.107346 9084.0 232.098434 4099.0 257.921539 3627.0 258.144714 2961.0 318.76886 3173.0 336.159424 5221.0 552.139404 262255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107688 PEPMASS=234.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-5-hydroxy-1-(2-hydroxyethyl)-2-methylindole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCO)c2ccc(O)cc12 INCHI=InChI=1S/C13H15NO3/c1-8-13(9(2)16)11-7-10(17)3-4-12(11)14(8)5-6-15/h3-4,7,15,17H,5-6H2,1-2H3 INCHIAUX=GREBWDHJEBOBJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107688 SCANS=5254 55.167252 2804.0 66.752693 3875.0 82.411057 3888.0 84.959793 14553.0 87.044273 246178.0 90.061653 3028.0 90.209824 2999.0 92.39489 2888.0 104.301453 3903.0 133.05249 6709.0 136.231293 4176.0 146.060303 6873.0 146.096451 67161.0 147.067963 34324.0 148.075424 61963.0 159.067871 4847.0 160.075699 19002.0 174.091339 455705.0 182.914749 2868.0 190.082901 5237.0 191.093674 38371.0 192.101791 2948135.0 193.129608 4081.0 210.950912 27156.0 216.102325 4090.0 228.961761 10979.0 234.112274 7177583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107689 PEPMASS=256.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-5-hydroxy-1-(2-hydroxyethyl)-2-methylindole CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCO)c2ccc(O)cc12 INCHI=InChI=1S/C13H15NO3/c1-8-13(9(2)16)11-7-10(17)3-4-12(11)14(8)5-6-15/h3-4,7,15,17H,5-6H2,1-2H3 INCHIAUX=GREBWDHJEBOBJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107689 SCANS=5255 67.322617 1881.0 71.253807 2087.0 82.40889 2830.0 84.960167 3926.0 140.715378 2229.0 158.9272 3594.0 199.623657 2310.0 210.684433 2519.0 223.808868 2619.0 232.927063 20706.0 250.938263 9678.0 256.09433 554042.0 256.263489 13292.0 273.962555 2320.0 274.104309 23219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107690 PEPMASS=278.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-5-hydroxy-1-(2-hydroxyethyl)-2-methylindole CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCO)c2ccc(O)cc12 INCHI=InChI=1S/C13H15NO3/c1-8-13(9(2)16)11-7-10(17)3-4-12(11)14(8)5-6-15/h3-4,7,15,17H,5-6H2,1-2H3 INCHIAUX=GREBWDHJEBOBJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107690 SCANS=5256 52.637871 1884.0 61.523399 2195.0 71.543716 2002.0 74.9907 2083.0 92.406227 2551.0 105.638527 2490.0 107.418541 1993.0 125.833397 2070.0 136.245346 2446.0 143.859772 2049.0 187.063644 3451.0 232.098419 16352.0 246.681274 2166.0 278.066071 3140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107691 PEPMASS=409.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-({4-[(4-methoxyphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)cc4)CC3)c2c1 INCHI=InChI=1S/C24H28N2O4/c1-3-29-21-8-9-23-22(15-21)19(14-24(27)30-23)17-26-12-10-25(11-13-26)16-18-4-6-20(28-2)7-5-18/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=IGQOSHNIDKUQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107691 SCANS=5257 51.023338 5778.0 54.926369 3602.0 62.204071 3305.0 65.039047 3716.0 73.945602 3737.0 77.039253 3369.0 78.046204 31513.0 78.137199 3745.0 78.926323 3617.0 83.060577 22148.0 84.068703 4231.0 91.054161 57725.0 93.069313 3628.0 95.049408 5471.0 106.041229 6135.0 120.721657 8341.0 121.064827 13191755.0 121.40947 7673.0 212.400223 4029.0 269.846375 4080.0 287.138763 103983.0 289.026794 3789.0 409.211792 1298657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107692 PEPMASS=431.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-({4-[(4-methoxyphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)cc4)CC3)c2c1 INCHI=InChI=1S/C24H28N2O4/c1-3-29-21-8-9-23-22(15-21)19(14-24(27)30-23)17-26-12-10-25(11-13-26)16-18-4-6-20(28-2)7-5-18/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=IGQOSHNIDKUQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107692 SCANS=5258 53.596939 2524.0 59.410919 2309.0 75.298431 2470.0 92.365593 2416.0 94.024727 2893.0 97.03437 2478.0 146.640991 2426.0 157.957596 2511.0 163.353149 2420.0 181.049149 2511.0 283.153595 2810.0 418.840759 2730.0 431.193573 976986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107693 PEPMASS=267.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=COUMESTROL CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107693 SCANS=5259 51.82259 2920.0 82.406036 3485.0 92.384911 3490.0 104.292107 4240.0 115.013573 2926.0 135.008652 16346.0 136.223022 3226.0 153.019104 4090.0 167.051453 3446.0 169.50943 3325.0 195.045273 18600.0 211.040161 44667.0 213.853577 3606.0 223.040131 17154.0 232.03653 3443.0 239.035141 150925.0 265.886841 7078.0 265.913635 4318.0 266.022003 269869.0 267.029846 10052397.0 268.17926 8691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107694 PEPMASS=267.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=COUMESTROL CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107694 SCANS=5260 53.757759 2644.0 58.055939 3103.0 111.030418 3430.0 135.008347 19477.0 142.838165 4093.0 153.019028 4967.0 195.045425 13278.0 196.831604 3514.0 211.040146 51198.0 212.060562 6987.0 223.039673 18799.0 239.034882 161001.0 266.021729 262154.0 267.029633 11930346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107695 PEPMASS=269.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=COUMESTROL CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107695 SCANS=5261 66.928963 3083.0 75.270187 2810.0 77.710487 2730.0 95.163673 3044.0 121.731033 4442.0 141.069626 7613.0 157.064606 6185.0 169.063629 22738.0 175.612518 3668.0 197.059418 760773.0 213.029892 6251.0 213.054169 368924.0 225.054184 372993.0 241.049011 1302416.0 268.037537 7389.0 269.043854 9918663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107696 PEPMASS=269.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=COUMESTROL CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107696 SCANS=5262 57.317081 2618.0 68.997673 4158.0 92.387497 2915.0 109.580963 2665.0 126.176582 3738.0 129.425659 2738.0 141.070099 5392.0 157.064545 6952.0 169.064407 17867.0 197.059387 620574.0 213.054184 308406.0 225.054245 280473.0 241.048981 1049862.0 252.040833 5195.0 268.037598 3293.0 269.043823 7944695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107697 PEPMASS=385.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24) INCHIAUX=HROYKUUQJQTILM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107697 SCANS=5263 57.61615 2804.0 58.68013 2450.0 63.023602 200850.0 64.018761 5185.0 67.018608 22978.0 68.997566 4194.0 72.992622 3568.0 91.018738 3167.0 92.396446 3375.0 95.01368 87800.0 96.992767 3188.0 104.309212 3784.0 112.985443 137873.0 123.008537 6129.0 136.235565 3672.0 148.056992 3638.0 153.006439 17585.0 167.009552 695192.0 172.574738 2958.0 180.973282 31631.0 185.020508 29248.0 189.029037 2825.0 193.026016 4806.0 201.512146 3063.0 208.035187 11178.0 210.01561 166027.0 210.999634 36678.0 217.078156 383789.0 248.96077 40293.0 268.311523 3273.0 278.98761 4499.0 310.858215 3676.0 320.976837 5894.0 328.417664 3533.0 338.095276 13137.0 340.073914 11688.0 344.977844 18979.0 364.98407 17957.0 367.084442 3814.0 385.095673 2085054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107698 PEPMASS=387.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24) INCHIAUX=HROYKUUQJQTILM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107698 SCANS=5264 53.710892 3048.0 58.722469 3381.0 74.097031 3423.0 82.409782 5134.0 111.666344 3337.0 129.069046 13247.0 135.04863 5108.0 135.059982 6203.0 148.055756 15576.0 149.076416 6267.0 150.071381 12909.0 156.080826 24428.0 157.993484 3298.0 159.060455 6773.0 161.063339 191796.0 162.071289 27401.0 163.074219 19460.0 175.079163 33454.0 175.483795 7294.0 176.086884 9077650.0 176.693405 5219.0 182.943787 23575.0 188.088028 4557.0 195.003906 24790.0 224.040939 29812.0 238.045441 181596.0 323.025848 4524.0 370.083557 27981.0 387.109253 3482391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107699 PEPMASS=431.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24) INCHIAUX=HROYKUUQJQTILM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107699 SCANS=5265 63.023628 10030.0 63.641701 2549.0 65.402687 2566.0 95.013893 5806.0 100.766731 2521.0 104.312477 2840.0 167.01001 63517.0 209.021851 9678.0 210.015472 5930.0 217.077805 19908.0 294.884552 4798.0 306.983551 2819.0 344.980621 3037.0 385.095856 394698.0 390.980957 3524.0 410.975983 4070.0 430.981079 25665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107700 PEPMASS=386.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24) INCHIAUX=HROYKUUQJQTILM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107700 SCANS=5266 55.57914 2297.0 56.134338 2824.0 66.136963 2543.0 68.449944 2323.0 82.4011 2948.0 111.048073 2444.0 136.215012 3188.0 145.475815 2607.0 148.055603 4592.0 162.071274 994923.0 174.071411 37793.0 175.079056 914281.0 176.086182 21817.0 190.089981 6192.0 191.093552 15015.0 195.002914 2952.0 229.985153 2637.0 368.108887 3040.0 386.097656 145029.0 387.10968 5929.0 479.247803 2453.0 609.182312 3438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107701 PEPMASS=270.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(1,1-dimethylpyrrolidin-2-yl)-5-bromo-2-pyridylamine, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1(C)CCCC1c1cc(Br)cnc1N INCHI=InChI=1S/C11H17BrN3/c1-15(2)5-3-4-10(15)9-6-8(12)7-14-11(9)13/h6-7,10H,3-5H2,1-2H3,(H2,13,14)/q+1 INCHIAUX=VRYZQXKLNLFTAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107701 SCANS=5267 54.16325 20829.0 58.065578 1376583.0 61.49905 19432.0 65.336777 19178.0 69.830276 22680.0 72.081039 34103.0 84.081001 524019.0 84.557037 20797.0 92.367302 22587.0 98.096428 231133.0 103.998329 26015.0 104.276604 24720.0 118.066017 22863.0 118.647537 20682.0 129.057739 49559.0 131.059967 256978.0 145.075607 855164.0 146.083694 1993785.0 148.099716 119262.0 157.959167 27779.0 184.970551 54993.0 186.98645 242826.0 196.970276 135569.0 198.986389 197954.0 207.974518 162334.0 208.970505 224543.0 209.978394 3565736.0 222.986084 470987.0 225.001801 55368204.0 225.98587 125473.0 227.017365 996263.0 239.01738 659625.0 253.033218 37398.0 270.059448 79646440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107703 PEPMASS=405.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[2-(trifluoromethyl)phenyl]carbonylamino}propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccccc1C(F)(F)F INCHI=InChI=1S/C21H19F3N2O3/c1-2-29-20(28)18(11-13-12-25-17-10-6-4-7-14(13)17)26-19(27)15-8-3-5-9-16(15)21(22,23)24/h3-10,12,18,25H,2,11H2,1H3,(H,26,27) INCHIAUX=WAGNWXIYKDGUFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107703 SCANS=5269 66.736778 3308.0 118.065109 14026.0 130.064926 350897.0 132.081192 3258.0 142.064774 14698.0 143.072723 21844.0 144.080521 17624.0 145.025116 22837.0 146.060089 41077.0 158.083481 68218.0 160.075562 59523.0 164.277542 2847.0 170.042282 3697.0 170.04567 2673.0 170.059677 162204.0 173.02066 1926254.0 174.090988 23635.0 177.623901 2958.0 188.070343 153523.0 202.196182 3047.0 213.568695 3054.0 213.589386 3921.0 216.101562 288334.0 230.042404 12465.0 271.085785 32424.0 288.085541 4996.0 290.022614 3386.0 291.092499 21372.0 293.08786 28158.0 311.097626 4851.0 313.093872 48511.0 331.10434 2436594.0 341.088165 47446.0 345.203033 3582.0 359.099182 970189.0 387.131561 15266.0 388.112549 3355.0 405.140594 413354.0 405.231293 12182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107704 PEPMASS=427.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[2-(trifluoromethyl)phenyl]carbonylamino}propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccccc1C(F)(F)F INCHI=InChI=1S/C21H19F3N2O3/c1-2-29-20(28)18(11-13-12-25-17-10-6-4-7-14(13)17)26-19(27)15-8-3-5-9-16(15)21(22,23)24/h3-10,12,18,25H,2,11H2,1H3,(H,26,27) INCHIAUX=WAGNWXIYKDGUFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107704 SCANS=5270 72.677513 2831.0 148.33017 2661.0 337.319672 3239.0 366.997528 4897.0 427.122772 4766977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107705 PEPMASS=403.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[2-(trifluoromethyl)phenyl]carbonylamino}propanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccccc1C(F)(F)F INCHI=InChI=1S/C21H19F3N2O3/c1-2-29-20(28)18(11-13-12-25-17-10-6-4-7-14(13)17)26-19(27)15-8-3-5-9-16(15)21(22,23)24/h3-10,12,18,25H,2,11H2,1H3,(H,26,27) INCHIAUX=WAGNWXIYKDGUFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107705 SCANS=5271 61.88105 3164.0 68.995453 50101.0 73.949493 2796.0 81.993378 4736.0 84.993919 3133.0 86.764183 2769.0 92.706528 2816.0 98.990273 3864.0 98.996323 58902.0 102.034988 6465.0 116.050613 43857.0 118.648438 2767.0 120.045799 10939.0 123.192223 3057.0 128.035522 347631.0 132.045761 6824.0 144.026001 3360.0 145.027252 372799.0 158.024796 27880.0 162.036545 32143.0 164.034973 14146.0 180.026611 7032.0 184.038101 374099.0 189.01683 28161.0 204.045013 4171.0 204.06665 126730.0 206.026627 3062.0 228.028061 1248019.0 234.058044 24488.0 246.038071 27738.0 272.886414 3191.0 274.069977 2459731.0 316.982513 17355.0 357.083191 6016.0 382.978241 6191.0 402.981842 28029.0 403.127808 1055098.0 422.365509 2939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107706 PEPMASS=449.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[2-(trifluoromethyl)phenyl]carbonylamino}propanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccccc1C(F)(F)F INCHI=InChI=1S/C21H19F3N2O3/c1-2-29-20(28)18(11-13-12-25-17-10-6-4-7-14(13)17)26-19(27)15-8-3-5-9-16(15)21(22,23)24/h3-10,12,18,25H,2,11H2,1H3,(H,26,27) INCHIAUX=WAGNWXIYKDGUFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107706 SCANS=5272 52.083858 2397.0 60.208408 2833.0 60.538898 2311.0 61.039009 2286.0 68.995361 5048.0 82.397362 2906.0 98.996033 3604.0 104.28553 4239.0 106.229897 2415.0 119.725754 2848.0 128.035233 37735.0 145.027084 26710.0 184.037811 27771.0 204.067169 14674.0 228.027878 125346.0 234.056595 3651.0 274.069672 202606.0 279.590271 3300.0 334.516235 2858.0 403.127625 330517.0 428.980164 3127.0 448.984222 18320.0 449.09137 3286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107707 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107707 SCANS=5273 54.5397 2507.0 59.01302 2951.0 60.53598 2544.0 63.672009 2171.0 68.851532 2568.0 75.052017 2443.0 82.398453 2946.0 104.283386 3439.0 118.649887 3195.0 134.822586 3999.0 145.647491 2686.0 152.978409 4059.0 185.398773 3258.0 208.359634 12938.0 215.164856 16956.0 218.919983 4189.0 230.68428 2967.0 236.930649 12764.0 240.041916 3508.0 268.037872 1462531.0 283.061432 3127123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107708 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107708 SCANS=5274 52.440491 2583.0 52.618542 2356.0 71.845016 2454.0 73.964287 2488.0 92.394043 3837.0 108.629257 2475.0 157.99823 3260.0 163.003845 11003.0 177.951019 2805.0 209.024216 4764.0 209.042633 3073.0 224.047943 2534.0 238.935547 2807.0 267.031921 4423.0 268.037598 1231809.0 283.061035 2115957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107709 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107709 SCANS=5275 55.160568 3063.0 64.471542 2252.0 66.743874 2546.0 82.398407 2215.0 92.382683 3042.0 133.063919 3728.0 137.656372 2229.0 147.285477 2665.0 157.089035 2485.0 168.616409 2446.0 205.829269 2368.0 213.769363 2741.0 242.056534 15248.0 270.051514 212022.0 285.075073 2016634.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107710 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107710 SCANS=5276 51.176449 3482.0 51.542252 3520.0 53.036369 3126.0 62.841709 2952.0 74.096252 3100.0 103.948601 2941.0 133.064453 31847.0 153.017914 31127.0 240.231583 19868.0 242.056686 150732.0 268.07254 6516.0 270.051727 599241.0 283.833527 15986.0 284.065948 5349.0 285.075226 13838634.0 286.324097 14413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107711 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107711 SCANS=5277 50.231979 2843.0 60.468361 2502.0 61.46648 2488.0 88.535973 2673.0 92.386971 3108.0 96.807327 2681.0 104.295982 3059.0 118.663986 3008.0 133.029312 35510.0 136.220764 2514.0 152.978119 5510.0 163.156433 2685.0 164.419586 2513.0 184.505081 2682.0 211.038895 3841.0 218.920135 3276.0 224.047577 34520.0 236.930969 17516.0 239.034866 4799.0 240.041931 16672.0 240.065521 2618.0 267.030121 27458.0 268.037811 687709.0 283.061279 2673854.0 415.812073 2908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107712 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107712 SCANS=5278 73.949997 2576.0 74.66964 2882.0 87.3134 2871.0 90.867348 2646.0 94.293861 2459.0 97.326736 2865.0 104.279869 2932.0 106.996857 2637.0 117.294823 2910.0 131.507339 2803.0 132.26593 2686.0 142.007935 2901.0 151.038788 6687.0 189.265259 2686.0 219.205963 3353.0 242.057236 70781.0 257.07901 3531.0 270.051941 107130.0 283.834351 2818.0 285.0755 4613308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107713 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107713 SCANS=5279 61.114681 2453.0 63.379452 2484.0 66.233437 2607.0 73.955429 2815.0 76.626999 2587.0 82.401016 2804.0 92.380058 3261.0 116.054871 2687.0 118.658302 3315.0 163.102798 3135.0 188.734192 2716.0 211.370499 3887.0 219.353134 2573.0 246.286743 3201.0 268.036377 21227.0 283.061371 83962.0 287.896149 2842.0 333.337555 2869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107714 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107714 SCANS=5280 58.842781 2387.0 66.631332 2390.0 82.282028 2516.0 86.873817 2777.0 92.398582 2965.0 95.490967 2727.0 114.017517 2576.0 118.681183 2531.0 209.344177 11981.0 268.037842 16820.0 283.060944 75712.0 303.430267 3348.0 457.544037 3009.0 497.590729 2713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107715 PEPMASS=416.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-6-8-11(9-7-10)21(22,23)24)15-17(30-18(16)25)12-4-2-3-5-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=YYTOWLHCHFHNNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107715 SCANS=5281 53.2131 13204.0 60.546928 14770.0 60.857021 11180.0 65.998199 10723968.0 66.071533 10945.0 95.112289 12220.0 97.955009 28728.0 98.024696 31443092.0 117.034531 396178.0 120.898811 14055.0 127.376732 12415.0 157.995682 16626.0 160.017136 18558.0 161.024323 28129850.0 185.412796 13486.0 209.255432 50501.0 274.108917 11303.0 276.846893 15070.0 355.190735 17068.0 384.048676 3461844.0 416.074799 6232681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107716 PEPMASS=418.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-6-8-11(9-7-10)21(22,23)24)15-17(30-18(16)25)12-4-2-3-5-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=YYTOWLHCHFHNNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107716 SCANS=5282 52.1064 3097.0 58.0289 4613.0 68.013321 80701.0 90.97657 133303.0 100.039093 347529.0 103.278122 2805.0 104.298264 4302.0 121.028084 205558.0 136.224731 3582.0 163.038483 340447.0 173.020386 117432.0 173.035583 3431.0 183.059433 4622.0 183.847122 3066.0 191.033539 13995.0 199.035934 16303.0 203.066833 4607.0 207.027939 15409.0 212.067963 7007.0 215.613327 4066.0 218.875092 3105.0 223.0728 20239.0 224.030762 27922.0 236.052505 3696.0 240.028305 52624.0 242.040375 6441.0 243.024902 15900.0 245.587204 3046.0 251.066849 107022.0 256.057892 13137.0 258.039459 4777.0 258.477814 3300.0 266.041779 21048.0 271.055145 6131.0 272.05426 116331.0 291.062286 13801.0 297.054626 7713.0 299.050354 281975.0 301.047394 4998.0 317.060303 23982.0 319.056549 2181692.0 350.134918 206885.0 351.491699 3300.0 353.005005 3586.0 358.066437 12956.0 359.05191 4001.0 366.055573 7518.0 368.051788 19602.0 368.144806 11478.0 386.062103 1810885.0 391.160461 22077.0 418.087921 1874240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107717 PEPMASS=833.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-6-8-11(9-7-10)21(22,23)24)15-17(30-18(16)25)12-4-2-3-5-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=YYTOWLHCHFHNNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107717 SCANS=5283 65.111656 3556.0 65.998093 555260.0 67.826591 3829.0 92.395538 4060.0 98.024719 1229244.0 102.314583 3739.0 117.034416 20750.0 125.796761 4131.0 145.855301 4020.0 149.410187 3868.0 158.008011 3988.0 161.024429 1331336.0 187.664124 4071.0 384.048492 144161.0 416.074921 1533599.0 471.023254 4522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107718 PEPMASS=462.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:102040" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-6-8-11(9-7-10)21(22,23)24)15-17(30-18(16)25)12-4-2-3-5-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=YYTOWLHCHFHNNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107718 SCANS=5284 58.53109 2269.0 62.97871 4685.0 62.98209 87213.0 65.037567 2261.0 65.958023 2478.0 82.414917 2431.0 88.218887 2532.0 92.392616 2759.0 144.00296 1255857.0 156.839279 2644.0 185.029526 14485.0 201.724686 3188.0 207.002472 5605.0 208.644363 15344.0 421.052094 4843.0 462.052277 268069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107719 PEPMASS=304.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1Cl INCHI=InChI=1S/C15H8Cl2O3/c16-9-2-4-11(13(17)6-9)12-5-8-1-3-10(18)7-14(8)20-15(12)19/h1-7,18H INCHIAUX=BWLCJPSUKHSVKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107719 SCANS=5285 50.11747 12345.0 82.404709 14312.0 104.298538 14122.0 112.375572 13569.0 174.95517 80992.0 190.8311 14433.0 276.98053 91131.0 303.970123 22208.0 304.977234 66216756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107720 PEPMASS=306.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1Cl INCHI=InChI=1S/C15H8Cl2O3/c16-9-2-4-11(13(17)6-9)12-5-8-1-3-10(18)7-14(8)20-15(12)19/h1-7,18H INCHIAUX=BWLCJPSUKHSVKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107720 SCANS=5286 69.045952 2518.0 70.394638 3060.0 72.998299 3109.0 82.399277 4584.0 87.647293 2861.0 90.976677 6454.0 106.170311 3106.0 151.003235 22722.0 151.732834 3281.0 152.999939 25691.0 165.069565 13046.0 181.064346 60832.0 187.030594 6758.0 199.031677 5104.0 200.038712 5673.0 209.042267 8875.0 215.025055 40114.0 216.033142 59080.0 228.033051 66952.0 237.054474 30496.0 244.028015 205500.0 251.001923 794517.0 263.000763 19776.0 271.01416 29283.0 272.022705 252083.0 278.553406 3069.0 278.996185 41259.0 303.642365 3124.0 305.981903 3818.0 306.991486 5083061.0 307.187317 41736.0 308.391174 3359.0 327.081482 4086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107721 PEPMASS=610.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1Cl INCHI=InChI=1S/C15H8Cl2O3/c16-9-2-4-11(13(17)6-9)12-5-8-1-3-10(18)7-14(8)20-15(12)19/h1-7,18H INCHIAUX=BWLCJPSUKHSVKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107721 SCANS=5287 92.391777 3176.0 104.302811 3113.0 136.230011 3937.0 157.994736 3109.0 188.809525 2823.0 304.977386 826671.0 346.982239 3708.0 643.579407 3275.0 669.094238 3212.0 905.482544 3207.0 952.182007 3426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107722 PEPMASS=417.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(4-hydroxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(O)cc1)Nc1ccccc1N2 INCHI=InChI=1S/C25H21ClN2O2/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(29)12-10-15)28-21-8-4-3-7-20(21)27-22/h1-12,16,25,27-29H,13-14H2 INCHIAUX=WRRWDRFYUZNHQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107722 SCANS=5288 57.077728 3185.0 66.744728 3965.0 78.831444 3354.0 107.048607 6685.0 124.79174 3045.0 125.014603 16066.0 131.059616 13747.0 132.067612 14110.0 133.065033 6711.0 133.075714 147179.0 136.213394 4050.0 137.014206 21401.0 139.133438 3112.0 157.075668 63051.0 158.082886 15032.0 159.090881 4153.0 164.995148 7347.0 165.009827 137812.0 183.09137 6873.0 185.070465 326870.0 185.396469 3596.0 191.024979 13697.0 196.780823 3448.0 198.077927 6922.0 211.085297 17430.0 219.09021 5271.0 232.085419 4005.0 234.090073 12806.0 235.271591 2930.0 243.056778 3840.0 255.06781 54352.0 261.101227 5442.0 267.054932 5755.0 269.084106 12740.0 279.112213 13500.0 281.082672 28131.0 285.067474 49006.0 287.115692 18232.0 295.098022 16271.0 297.078156 95811.0 305.082367 6998.0 322.080688 3524.0 323.093475 5130315.0 324.096527 3948.0 358.101837 3248.0 372.113312 13832.0 375.121918 3403.0 399.123688 15372.0 400.107513 19794.0 417.135071 2640999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107723 PEPMASS=415.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(4-hydroxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(O)cc1)Nc1ccccc1N2 INCHI=InChI=1S/C25H21ClN2O2/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(29)12-10-15)28-21-8-4-3-7-20(21)27-22/h1-12,16,25,27-29H,13-14H2 INCHIAUX=WRRWDRFYUZNHQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107723 SCANS=5289 77.284317 2476.0 80.506653 2501.0 80.57412 2429.0 82.415512 2471.0 86.433357 2643.0 92.393417 2888.0 93.034363 59847.0 103.012947 2829.0 118.674622 4331.0 119.04985 188202.0 131.061218 30846.0 143.061111 5223.0 145.040634 10686.0 161.06073 6081.0 183.056152 57280.0 195.056702 6262.0 197.071625 3147.0 209.070908 23935.0 211.26564 4469.0 223.087555 3042.0 232.379532 2595.0 235.088608 11057.0 253.052444 14047.0 264.043823 3070.0 273.101715 3042.0 278.852081 4217.0 278.913208 9799.0 283.051453 21387.0 284.09726 3451.0 285.102997 295617.0 289.101135 2812.0 303.113922 3939.0 308.06311 4570.0 309.071808 3792.0 321.080139 36749.0 346.906647 3046.0 361.134216 32339.0 379.14093 9687.0 397.111481 145117.0 415.121582 1984324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107724 PEPMASS=439.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(4-hydroxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(O)cc1)Nc1ccccc1N2 INCHI=InChI=1S/C25H21ClN2O2/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(29)12-10-15)28-21-8-4-3-7-20(21)27-22/h1-12,16,25,27-29H,13-14H2 INCHIAUX=WRRWDRFYUZNHQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107724 SCANS=5290 54.64912 2505.0 57.240829 2296.0 59.498489 2427.0 73.952362 3589.0 105.496223 2562.0 439.117157 1552995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107725 PEPMASS=451.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(4-hydroxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(O)cc1)Nc1ccccc1N2 INCHI=InChI=1S/C25H21ClN2O2/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(29)12-10-15)28-21-8-4-3-7-20(21)27-22/h1-12,16,25,27-29H,13-14H2 INCHIAUX=WRRWDRFYUZNHQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107725 SCANS=5291 67.040428 2261.0 69.984818 2048.0 75.619904 2380.0 87.67897 2326.0 92.388329 3610.0 103.010437 2344.0 104.295776 2780.0 137.692215 2275.0 168.071915 2218.0 285.102722 3836.0 340.557312 3137.0 378.406281 3488.0 395.219299 2402.0 415.121033 74547.0 451.094238 2725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107726 PEPMASS=455.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-amino-6-(3-pyridyl)-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl 2-1,2,3, 4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12 INCHI=InChI=1S/C23H17F3N4OS/c24-23(25,26)16-10-17(14-6-3-8-28-11-14)29-21-18(16)19(27)20(32-21)22(31)30-9-7-13-4-1-2-5-15(13)12-30/h1-6,8,10-11H,7,9,12,27H2 INCHIAUX=DOVMSFJCLOMVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107726 SCANS=5292 80.421783 3386.0 82.394501 3748.0 92.374268 4132.0 92.898514 2766.0 132.080429 45265.0 134.096146 94927.0 136.205688 3734.0 170.781906 2967.0 183.473114 3887.0 210.247864 4628.0 242.93689 3218.0 279.019867 14749.0 294.029755 437185.0 296.045593 291501.0 322.024658 1076731.0 324.039703 32541.0 340.033966 5623.0 351.050018 4112.0 360.00415 3888.0 455.113678 3898439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107727 PEPMASS=297.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC INCHI=InChI=1S/C17H16N2O3/c1-21-15-8-5-13(11-16(15)22-2)17(20)19-14-6-3-12(4-7-14)9-10-18/h3-8,11H,9H2,1-2H3,(H,19,20) INCHIAUX=HLOLWHVKOIURMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107727 SCANS=5293 51.96579 2900.0 53.039051 4911.0 68.38736 2847.0 79.01857 3879.0 79.054604 13494.0 81.033913 3537.0 82.449127 3251.0 94.041153 4727.0 94.527451 2896.0 98.035957 4252.0 103.277206 3013.0 104.286758 2991.0 107.049088 91971.0 108.057159 7169.0 109.028236 22040.0 109.064743 12768.0 116.049088 3934.0 122.036957 5732.0 124.051857 1180196.0 126.031433 7318.0 131.060333 161253.0 132.044434 7698.0 139.075302 1760291.0 147.054764 4537.0 148.057938 5302.0 151.039169 5490.0 155.070267 14997.0 159.040253 6384.0 159.055252 178994.0 165.054535 3508323.0 232.928925 13170.0 234.279999 3090.0 250.939316 4298.0 256.094818 4045.0 270.112122 57264.0 282.099243 6504.0 297.122864 5177401.0 299.062317 14459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107728 PEPMASS=295.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC INCHI=InChI=1S/C17H16N2O3/c1-21-15-8-5-13(11-16(15)22-2)17(20)19-14-6-3-12(4-7-14)9-10-18/h3-8,11H,9H2,1-2H3,(H,19,20) INCHIAUX=HLOLWHVKOIURMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107728 SCANS=5294 69.717422 2748.0 71.688232 2527.0 73.532333 2746.0 83.265587 2171.0 83.509933 2441.0 84.411629 2342.0 92.394173 2991.0 118.676338 3599.0 136.230576 3266.0 157.040359 4441.0 158.977905 11051.0 180.988373 2663.0 209.695175 9507.0 230.98616 288014.0 233.885895 2582.0 250.994659 2995.0 251.081238 3632.0 262.075043 4120.0 264.053619 5303.0 265.061554 106760.0 279.077271 105894.0 280.08548 159801.0 294.984833 48047.0 295.108917 2933384.0 346.049957 3452.0 508.946899 3048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107729 PEPMASS=319.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC INCHI=InChI=1S/C17H16N2O3/c1-21-15-8-5-13(11-16(15)22-2)17(20)19-14-6-3-12(4-7-14)9-10-18/h3-8,11H,9H2,1-2H3,(H,19,20) INCHIAUX=HLOLWHVKOIURMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107729 SCANS=5295 53.570011 2228.0 66.667862 2218.0 73.956818 3010.0 74.667717 2251.0 104.289619 2415.0 119.224457 2858.0 120.676178 2528.0 157.971375 3236.0 210.888458 2754.0 225.002777 2469.0 319.104584 1690012.0 337.115204 6088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107730 PEPMASS=331.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC INCHI=InChI=1S/C17H16N2O3/c1-21-15-8-5-13(11-16(15)22-2)17(20)19-14-6-3-12(4-7-14)9-10-18/h3-8,11H,9H2,1-2H3,(H,19,20) INCHIAUX=HLOLWHVKOIURMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107730 SCANS=5296 55.16832 2235.0 61.774811 2439.0 66.499336 2145.0 77.618057 2582.0 80.177933 2361.0 92.929077 7223.0 118.668457 2207.0 137.024429 2330.0 198.805038 2285.0 209.500885 3976.0 209.520416 4272.0 262.852356 2601.0 279.079315 2836.0 295.108704 105478.0 330.982086 12273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107731 PEPMASS=334.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(tert-butyl)phenyl]-4-oxochromen-3-yloxy}ethanenitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C21H19NO3/c1-21(2,3)15-10-8-14(9-11-15)19-20(24-13-12-22)18(23)16-6-4-5-7-17(16)25-19/h4-11H,13H2,1-3H3 INCHIAUX=YRKSSYNPYUTKRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107731 SCANS=5297 54.078281 2798.0 57.070358 6227.0 66.739243 2524.0 69.226936 2749.0 84.82724 2962.0 92.373672 3153.0 117.095779 2535.0 117.908272 2578.0 154.580566 2739.0 161.095474 6791.0 163.043961 2842.0 198.85817 2819.0 237.05426 15598.0 251.069855 23088.0 252.077682 16598.0 278.082123 5034.0 279.100952 1163659.0 293.115112 10710.0 294.12439 1384578.0 307.131714 19408.0 322.29892 2597.0 334.143036 1706206.0 339.51767 2613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107732 PEPMASS=356.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(tert-butyl)phenyl]-4-oxochromen-3-yloxy}ethanenitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C21H19NO3/c1-21(2,3)15-10-8-14(9-11-15)19-20(24-13-12-22)18(23)16-6-4-5-7-17(16)25-19/h4-11H,13H2,1-3H3 INCHIAUX=YRKSSYNPYUTKRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107732 SCANS=5298 51.637661 2719.0 58.95372 2815.0 66.735336 2583.0 73.944801 2666.0 82.388878 3443.0 83.926041 2592.0 104.696869 2598.0 118.639977 3161.0 152.644562 3215.0 153.757721 2902.0 301.082977 47366.0 314.655212 3279.0 316.106171 1736112.0 332.914734 3613.0 334.116028 3726.0 356.124878 1464193.0 357.132111 29206.0 374.136169 4966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107733 PEPMASS=292.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-chlorophenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cccc(Cl)c2)c1 INCHI=InChI=1S/C15H14ClNO3/c1-19-13-6-10(7-14(9-13)20-2)15(18)17-12-5-3-4-11(16)8-12/h3-9H,1-2H3,(H,17,18) INCHIAUX=NLIPFLQVQQSGQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107733 SCANS=5299 54.916019 2365.0 62.35598 2621.0 70.712387 2570.0 75.513069 2172.0 88.815773 2433.0 89.920837 2557.0 118.656189 2336.0 120.137947 2308.0 122.036003 4809.0 124.051979 102262.0 125.757378 2319.0 126.010902 27849.0 137.059921 3342.0 139.075333 221644.0 154.005722 21619.0 155.070114 58992.0 165.054626 473104.0 208.828583 5763.0 208.848145 3245.0 292.073151 1137806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107734 PEPMASS=290.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-chlorophenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cccc(Cl)c2)c1 INCHI=InChI=1S/C15H14ClNO3/c1-19-13-6-10(7-14(9-13)20-2)15(18)17-12-5-3-4-11(16)8-12/h3-9H,1-2H3,(H,17,18) INCHIAUX=NLIPFLQVQQSGQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107734 SCANS=5300 60.56496 3569.0 67.018494 92328.0 67.022186 5878.0 68.997833 24814.0 71.013351 4527.0 74.214348 3797.0 82.434219 4459.0 85.983971 3610.0 95.01371 1301068.0 96.992996 134424.0 97.018066 4465.0 99.277908 3829.0 104.331863 3675.0 110.000633 71694.0 111.008614 35066.0 122.038857 17795.0 123.008583 154790.0 124.016548 4169.0 125.024323 8739.0 126.011513 47563.0 126.994759 3631.0 136.269913 5517.0 137.060623 98873.0 138.03212 275788.0 139.003937 33644.0 151.990707 163407.0 153.020248 4836.0 158.051056 3540.0 162.017548 3773.0 170.804535 3782.0 187.605896 3532.0 211.062714 5625.0 231.021759 18270.0 232.015762 6037.0 238.050873 15395.0 239.058502 8981.0 246.034851 6302.0 254.081848 8107.0 260.013855 26619.0 273.993896 8673.0 274.027924 234527.0 275.035645 2797515.0 288.044128 5814.0 290.05899 17864998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107735 PEPMASS=326.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-chlorophenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cccc(Cl)c2)c1 INCHI=InChI=1S/C15H14ClNO3/c1-19-13-6-10(7-14(9-13)20-2)15(18)17-12-5-3-4-11(16)8-12/h3-9H,1-2H3,(H,17,18) INCHIAUX=NLIPFLQVQQSGQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107735 SCANS=5301 60.56065 2214.0 65.12471 2743.0 77.870506 2134.0 99.669312 2396.0 103.106598 2458.0 136.255661 2609.0 145.942429 7707.0 189.931747 5428.0 275.035278 4633.0 290.058838 64233.0 305.984253 7797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107736 PEPMASS=314.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-chlorophenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cccc(Cl)c2)c1 INCHI=InChI=1S/C15H14ClNO3/c1-19-13-6-10(7-14(9-13)20-2)15(18)17-12-5-3-4-11(16)8-12/h3-9H,1-2H3,(H,17,18) INCHIAUX=NLIPFLQVQQSGQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107736 SCANS=5302 59.434521 2052.0 60.786499 2027.0 73.957527 2426.0 82.39122 1940.0 84.596268 1891.0 86.965683 2139.0 104.290649 2661.0 154.060837 2521.0 170.089081 4596.0 291.11499 2837.0 314.055389 48177.0 314.119812 16231.0 314.286255 2466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107737 PEPMASS=468.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yloxy]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(OCC(O)=NC4CCCCC4)ccc3o2)cc(OC)c1OC INCHI=InChI=1S/C26H29NO7/c1-30-23-11-16(12-24(31-2)26(23)32-3)22-14-20(28)19-13-18(9-10-21(19)34-22)33-15-25(29)27-17-7-5-4-6-8-17/h9-14,17H,4-8,15H2,1-3H3,(H,27,29) INCHIAUX=VMPZSBSETDXPSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107737 SCANS=5303 55.054729 279478.0 58.02919 5825.0 60.04491 41699.0 64.411774 4285.0 83.085777 230323.0 98.096474 6504.0 112.112038 19772.0 121.028557 31329.0 149.023392 326001.0 163.917114 5705.0 167.033005 9080.0 193.084793 6691.0 195.066437 32719.0 212.083115 17426.0 252.077957 7532.0 254.094742 10885.0 257.11496 6076.0 267.065063 65087.0 268.07254 9379.0 270.08786 8218.0 275.090698 26150.0 279.063904 20945.0 280.072327 81532.0 281.079498 5829.0 282.088104 35674.0 283.059906 74618.0 285.076202 9269.0 285.110687 93682.0 295.024323 6630.0 295.060669 112898.0 295.097565 17269.0 296.067535 21904.0 297.074615 26023.0 298.082001 24755.0 299.055573 18614.0 300.100281 50161.0 307.061707 16019.0 308.066864 49451.0 310.083954 38166.0 311.053955 66404.0 311.090485 351624.0 312.086243 16228.0 313.069092 82547.0 313.106476 262388.0 314.076782 17436.0 323.054382 60193.0 323.090027 6144.0 325.067474 22463.0 325.099976 15802.0 326.077057 42712.0 327.086243 5800.0 328.093597 350506.0 329.101349 1167473.0 335.054474 7479.0 339.047546 32265.0 340.080994 596945.0 341.101379 2853525.0 342.095459 49801.0 352.079224 33316.0 353.0914 80426.0 354.064301 6094.0 356.075867 187486.0 368.113007 25580.0 369.096191 242418.0 370.09137 164439.0 371.099762 101004.0 386.122742 6094502.0 422.157379 9234.0 453.174469 48002.0 468.201141 19244840.0 470.844421 7400.0 486.209229 24622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107738 PEPMASS=490.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yloxy]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(OCC(O)=NC4CCCCC4)ccc3o2)cc(OC)c1OC INCHI=InChI=1S/C26H29NO7/c1-30-23-11-16(12-24(31-2)26(23)32-3)22-14-20(28)19-13-18(9-10-21(19)34-22)33-15-25(29)27-17-7-5-4-6-8-17/h9-14,17H,4-8,15H2,1-3H3,(H,27,29) INCHIAUX=VMPZSBSETDXPSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107738 SCANS=5304 85.474922 4534.0 92.367554 3738.0 97.989388 5142.0 136.199905 4925.0 208.144333 4389.0 235.998093 4355.0 444.140289 23817.0 460.129883 6434.0 474.154022 18942.0 475.156158 57312.0 487.325012 5446.0 487.399323 16785.0 490.183014 22311326.0 492.992828 17117.0 493.073547 5366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107739 PEPMASS=512.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yloxy]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(OCC(O)=NC4CCCCC4)ccc3o2)cc(OC)c1OC INCHI=InChI=1S/C26H29NO7/c1-30-23-11-16(12-24(31-2)26(23)32-3)22-14-20(28)19-13-18(9-10-21(19)34-22)33-15-25(29)27-17-7-5-4-6-8-17/h9-14,17H,4-8,15H2,1-3H3,(H,27,29) INCHIAUX=VMPZSBSETDXPSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107739 SCANS=5305 52.364658 3120.0 54.750301 2233.0 57.05423 2270.0 73.955307 3890.0 92.378807 2873.0 104.290192 3980.0 139.701736 2501.0 146.841644 2443.0 168.476654 2335.0 194.922058 2919.0 201.077957 2588.0 263.815491 2363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107740 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Wogonin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 INCHIAUX=XLTFNNCXVBYBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107740 SCANS=5306 50.521271 2599.0 54.881432 2750.0 56.062771 2580.0 61.49213 2874.0 63.010769 2821.0 73.953369 2763.0 105.033386 11907.0 118.655563 2802.0 119.2575 2748.0 125.925636 2799.0 146.262314 2596.0 166.637863 3286.0 173.891724 3161.0 224.023865 6470.0 270.051819 1872654.0 283.83371 6805.0 285.075317 5373443.0 286.325653 5845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107741 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Wogonin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 INCHIAUX=XLTFNNCXVBYBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107741 SCANS=5307 60.54694 2099.0 77.583252 2514.0 80.869926 3100.0 92.8601 2383.0 137.024292 15453.0 139.868607 2785.0 141.60556 2491.0 149.974213 2792.0 163.00351 37691.0 165.99028 6207.0 171.044449 3518.0 184.05307 12181.0 196.052765 13552.0 198.032211 13971.0 211.040451 3188.0 212.050018 3570.0 215.165756 3036.0 224.047638 10683.0 239.034256 10482.0 240.042633 11598.0 260.321259 2541.0 267.031311 14453.0 268.03772 1484867.0 283.061096 1030084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107742 PEPMASS=503.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{4-[(4-bromophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-b enzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C28H27BrN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-6-4-3-5-22(23)30-24)19-9-13-21(14-10-19)33-17-18-7-11-20(29)12-8-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=NLQOUEKNYYLECS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107742 SCANS=5308 57.611309 2669.0 58.3699 2868.0 66.737396 3236.0 72.490967 2864.0 81.666763 2758.0 83.04937 25021.0 104.276901 4658.0 110.519402 3151.0 133.076111 25639.0 136.2043 4197.0 136.21817 3003.0 157.075867 14175.0 159.091766 5269.0 168.964508 194656.0 173.106903 6789.0 185.070816 87312.0 185.381119 3377.0 192.533035 3077.0 215.117752 35031.0 223.122589 5128.0 241.133148 3257785.0 332.14978 3634.0 461.157745 5312.0 503.131866 874133.0 520.352905 3490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107743 PEPMASS=525.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{4-[(4-bromophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-b enzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C28H27BrN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-6-4-3-5-22(23)30-24)19-9-13-21(14-10-19)33-17-18-7-11-20(29)12-8-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=NLQOUEKNYYLECS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107743 SCANS=5309 50.967911 2703.0 65.149361 2842.0 223.191406 3129.0 263.116272 3422.0 283.401978 3048.0 355.140533 95084.0 525.114075 3801439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107744 PEPMASS=501.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{4-[(4-bromophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-b enzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C28H27BrN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-6-4-3-5-22(23)30-24)19-9-13-21(14-10-19)33-17-18-7-11-20(29)12-8-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=NLQOUEKNYYLECS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107744 SCANS=5310 73.96312 2820.0 78.918579 46187.0 92.857094 2647.0 93.0345 52907.0 99.942146 2557.0 118.671753 3682.0 121.029419 15661.0 131.061737 41049.0 145.040909 14676.0 150.346817 3100.0 163.051788 4619.0 197.108841 6775.0 201.092789 26019.0 211.087677 16333.0 223.087067 5987.0 226.111435 24810.0 239.119049 283613.0 260.991821 4427.0 275.080627 19400.0 296.890839 3494.0 299.118988 320624.0 313.134796 19193.0 314.142212 53803.0 315.149811 4180.0 317.12915 4362.0 331.145264 17519.0 332.153748 39201.0 346.131989 65267.0 348.133331 3071.0 416.977417 15926.0 460.970642 4503.0 480.973358 4926.0 483.107819 40049.0 500.981262 43238.0 501.118561 1134038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107745 PEPMASS=547.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{4-[(4-bromophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-b enzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C28H27BrN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-6-4-3-5-22(23)30-24)19-9-13-21(14-10-19)33-17-18-7-11-20(29)12-8-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=NLQOUEKNYYLECS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107745 SCANS=5311 56.25803 2482.0 60.45396 2899.0 68.995621 3582.0 81.120461 2879.0 99.890938 2556.0 112.985497 22812.0 118.667023 3133.0 206.897949 3748.0 227.310104 2863.0 239.117584 4725.0 299.11853 5513.0 342.879852 3699.0 352.982422 3626.0 390.561523 3329.0 501.118469 39674.0 547.02301 4349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107746 PEPMASS=264.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H15NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,17) INCHIAUX=SOHDJPBMTCUKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107746 SCANS=5312 55.018421 3585.0 71.013481 4562.0 79.559677 2814.0 82.421242 3079.0 91.042717 3304.0 92.05014 5992.0 92.40451 2924.0 94.607826 2560.0 99.008659 957414.0 102.35965 3048.0 135.032623 124258.0 136.040421 47065.0 148.077194 3957.0 164.071793 1552913.0 192.066406 22466.0 220.097687 74154.0 246.077698 12833.0 264.087646 293839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107747 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H15NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,17) INCHIAUX=SOHDJPBMTCUKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107747 SCANS=5313 55.018341 54450.0 56.528679 3140.0 62.942749 2775.0 63.686588 2916.0 69.846413 2756.0 70.086052 2817.0 73.02877 54565.0 84.718224 2870.0 91.747231 3144.0 92.049454 3281.0 94.058456 5462.0 94.065193 151698.0 101.023262 406411.0 104.290489 3287.0 105.069939 6775.0 106.064873 3218.0 113.193176 2894.0 115.494247 3389.0 120.044289 263016.0 120.080498 22867.0 122.096283 22186.0 130.065125 12236.0 138.054886 453679.0 144.080261 6791.0 144.480301 3100.0 148.075455 206876.0 158.095505 6467.0 164.034805 3815.0 164.070816 10952.0 166.086136 1491941.0 176.070419 1155182.0 186.091141 3756.0 192.064941 33134.0 195.102219 2940.0 202.049667 105251.0 204.100693 42991.0 220.060364 105511.0 220.096878 18048.0 241.329391 2889.0 248.091385 2254694.0 266.069977 4561.0 266.102234 120185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107748 PEPMASS=248.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H15NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,17) INCHIAUX=SOHDJPBMTCUKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107748 SCANS=5314 51.30101 2661.0 55.018349 79858.0 56.783909 2504.0 65.077637 2672.0 68.245033 2957.0 81.447731 2536.0 92.049538 12328.0 94.065224 113145.0 104.295341 2634.0 105.069908 12349.0 106.065117 3833.0 120.044342 145533.0 120.080559 45991.0 122.096313 26306.0 130.065094 27504.0 138.054947 3766.0 144.080734 17879.0 148.075546 360717.0 158.096497 16852.0 164.034225 12680.0 164.070801 26924.0 166.085938 15892.0 174.054489 4346.0 176.070526 2108236.0 186.090637 11119.0 192.065323 71851.0 202.049515 197542.0 202.082794 5921.0 204.101807 93108.0 220.060257 253835.0 220.095108 27746.0 224.925049 3775.0 248.091431 1623446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107749 PEPMASS=529.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H15NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,17) INCHIAUX=SOHDJPBMTCUKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107749 SCANS=5315 50.565208 2973.0 51.776821 2965.0 55.018372 3042.0 77.971771 2854.0 81.725487 2990.0 91.042931 3656.0 92.050217 4331.0 92.403557 3400.0 99.008614 788202.0 99.725922 2940.0 104.312233 3366.0 122.358856 2892.0 135.032684 69632.0 136.04007 27136.0 164.071732 1290849.0 167.590378 3056.0 192.065247 11095.0 209.424484 11987.0 220.098114 49956.0 245.577728 3446.0 246.076614 6640.0 264.087677 2616652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107750 PEPMASS=401.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-((1Z)-2-{[4-(3-nitrophenyl)(1,3-thiazol-2-yl)]amino}-2-azavinyl)-2,6-dimetho xyphenol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O INCHI=InChI=1S/C18H16N4O5S/c1-26-15-6-11(7-16(27-2)17(15)23)9-19-21-18-20-14(10-28-18)12-4-3-5-13(8-12)22(24)25/h3-10,23H,1-2H3,(H,20,21)/b19-9- INCHIAUX=POQVSPHJDYXGDL-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107750 SCANS=5316 66.747177 3438.0 69.721909 3230.0 70.676727 2950.0 78.237961 2919.0 79.054428 3266.0 80.049637 12368.0 82.243462 2933.0 93.033417 4368.0 94.028618 12077.0 95.049026 30517.0 106.064888 16736.0 107.072708 5831.0 110.03582 5811.0 111.043732 5676.0 119.784973 3061.0 120.04438 11128.0 121.05191 5345.0 122.005203 4875.0 122.022858 3921.0 122.059898 61953.0 123.043762 115137.0 125.059441 23267.0 126.963203 3237.0 134.059662 15233.0 136.038727 5348.0 136.219223 3254.0 137.047134 41178.0 138.055023 13219.0 140.046616 215599.0 142.025772 6187.0 149.047104 11985.0 150.054611 96317.0 152.070435 32598.0 153.053894 11873.0 155.070007 172013.0 162.054443 31075.0 163.061157 3887.0 164.033585 6769.0 165.042023 7596.0 166.049454 46776.0 167.056961 32958.0 170.080246 5019.0 173.016846 4124.0 174.024368 493575.0 175.032227 5322.0 180.065186 453182.0 181.072983 434795.0 181.091461 7818.0 182.080917 2927079.0 191.027603 4244.0 193.006775 4890.0 195.064178 5342.0 199.042999 5635.0 203.014023 76472.0 203.056168 6744.0 207.077423 3391.0 208.029022 13033.0 220.017105 190558.0 221.024704 95984.0 222.032639 70122.0 247.027802 20695.0 312.614105 3473.0 328.103546 4948.0 342.107239 27192.0 353.085388 5442.0 369.063232 84198.0 374.082581 3936.0 386.066772 6757.0 401.090515 3138824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107751 PEPMASS=399.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-((1Z)-2-{[4-(3-nitrophenyl)(1,3-thiazol-2-yl)]amino}-2-azavinyl)-2,6-dimetho xyphenol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O INCHI=InChI=1S/C18H16N4O5S/c1-26-15-6-11(7-16(27-2)17(15)23)9-19-21-18-20-14(10-28-18)12-4-3-5-13(8-12)22(24)25/h3-10,23H,1-2H3,(H,20,21)/b19-9- INCHIAUX=POQVSPHJDYXGDL-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107751 SCANS=5317 57.975151 26971.0 60.974751 16922.0 70.983109 89333.0 71.991051 37866.0 85.970268 14191.0 87.986237 3506.0 92.928467 4557.0 104.315727 3462.0 113.040268 3407.0 148.003937 50684.0 149.035995 5089.0 162.001984 3719.0 163.027649 72983.0 163.803375 3679.0 173.020523 4595.0 175.038223 4987.0 177.996674 46639.0 178.051193 84305.0 189.013153 12371.0 193.008102 4848.0 194.924332 6178.0 202.00824 75812.0 205.007782 38753.0 206.009171 17942.0 218.003021 176011.0 219.01091 2625026.0 220.0186 321989.0 260.293457 3376.0 262.909149 4058.0 311.023926 4356.0 324.024414 3778.0 329.042542 30220.0 332.979401 4764.0 353.035858 3625.0 369.034058 4567.0 378.982483 12913.0 384.049988 107654.0 399.07666 2692381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107752 PEPMASS=400.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-((1Z)-2-{[4-(3-nitrophenyl)(1,3-thiazol-2-yl)]amino}-2-azavinyl)-2,6-dimetho xyphenol CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O INCHI=InChI=1S/C18H16N4O5S/c1-26-15-6-11(7-16(27-2)17(15)23)9-19-21-18-20-14(10-28-18)12-4-3-5-13(8-12)22(24)25/h3-10,23H,1-2H3,(H,20,21)/b19-9- INCHIAUX=POQVSPHJDYXGDL-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107752 SCANS=5318 57.717609 2770.0 65.039192 3485.0 75.845879 2491.0 78.046494 3908.0 79.05452 4445.0 81.033577 3905.0 82.041367 12701.0 83.012718 2723.0 85.028419 6577.0 92.049606 2663.0 93.033508 16722.0 94.028732 6047.0 95.048988 3846.0 102.503967 2505.0 105.033119 4245.0 106.064873 21983.0 107.048843 5417.0 109.028587 5247.0 109.999977 3018.0 110.03614 20792.0 111.043747 5471.0 120.044113 10665.0 122.059837 11060.0 123.043716 6180.0 125.059837 44623.0 133.028336 4713.0 134.060242 33204.0 136.235016 3906.0 137.047287 45306.0 137.058899 5292.0 150.054962 16656.0 151.038193 15284.0 152.07019 33286.0 153.054657 13455.0 161.046921 62676.0 162.054764 399013.0 163.06192 18899.0 166.025742 5462.0 166.049576 14012.0 168.724289 2984.0 174.024124 54526.0 175.031998 61743.0 178.049454 15231.0 179.056976 12953.0 180.065292 406910.0 181.072739 11378.0 182.080276 5920.0 184.036636 26609.0 194.067261 4429.0 198.051727 35552.0 204.02243 14291.0 205.03035 25887.0 206.036057 3676.0 207.022247 5255.0 208.029739 4233.0 220.017319 14462.0 221.025024 495761.0 222.032608 48774.0 267.008606 2905.0 340.042572 3000.0 370.072266 62073.0 382.071686 6214.0 383.080688 87796.0 385.060577 13733.0 399.074463 45032.0 400.082001 593908.0 401.091248 12165.0 425.910919 2962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107753 PEPMASS=419.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl] piperazinyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 INCHI=InChI=1S/C24H26N4O3/c1-17-21(18(2)28(25-17)20-6-4-3-5-7-20)15-26-10-12-27(13-11-26)24(29)19-8-9-22-23(14-19)31-16-30-22/h3-9,14H,10-13,15-16H2,1-2H3 INCHIAUX=BKZYAVMAJSKPSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107753 SCANS=5319 59.250431 3458.0 73.960091 3835.0 74.175751 3430.0 77.039711 25394.0 82.06501 4070.0 84.309273 3114.0 89.608887 3285.0 92.387817 4635.0 103.054413 3572.0 117.069946 4614.0 118.065712 20989.0 128.049454 4757.0 128.862183 4153.0 130.064697 4001.0 133.076599 4066.0 136.845001 3546.0 140.539795 3245.0 143.073273 17959.0 144.080429 83851.0 158.096375 6560.0 167.074539 4618.0 168.080978 19965.0 169.075638 6891.0 170.084747 26541.0 183.091415 5360.0 184.097305 5118.0 184.45787 7109.0 185.107285 14645064.0 185.759796 6330.0 350.890198 5770.0 419.204376 38173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107754 PEPMASS=441.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl] piperazinyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 INCHI=InChI=1S/C24H26N4O3/c1-17-21(18(2)28(25-17)20-6-4-3-5-7-20)15-26-10-12-27(13-11-26)24(29)19-8-9-22-23(14-19)31-16-30-22/h3-9,14H,10-13,15-16H2,1-2H3 INCHIAUX=BKZYAVMAJSKPSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107754 SCANS=5320 53.42318 2930.0 74.087822 3575.0 82.402489 3217.0 88.108932 2887.0 168.638367 3100.0 247.834503 2954.0 432.395447 3225.0 441.189392 5225936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107755 PEPMASS=405.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chlormadinone acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=QMBJSIBWORFWQT-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107755 SCANS=5321 58.020679 3207.0 67.05452 5634.0 77.350304 2887.0 77.594818 2991.0 79.054558 3818.0 81.070152 17427.0 83.049301 6261.0 85.06501 12812.0 91.054047 5447.0 93.07003 25838.0 95.08551 19242.0 97.064911 39469.0 99.080452 16595.0 105.06987 14199.0 107.085457 25040.0 109.064537 6032.0 109.10112 35321.0 111.080803 3649.0 119.085678 16928.0 121.064873 4674.0 121.100731 12819.0 123.07991 4268.0 131.085526 31708.0 133.101105 132287.0 133.112259 6126.0 135.080429 4724.0 137.095367 3570.0 141.070877 3477.0 143.08519 31317.0 145.101318 59499.0 147.116577 29325.0 149.096359 6640.0 151.112183 4027.0 155.085129 26731.0 157.100754 14743.0 159.080048 4166.0 159.116638 4106.0 161.096359 5734.0 165.046646 3467.0 169.040451 4972.0 169.101242 16191.0 171.056778 3848.0 171.080566 55387.0 171.116821 20817.0 173.096146 34965.0 173.131882 28374.0 175.111908 58179.0 177.046738 4120.0 181.041321 7046.0 181.100983 15240.0 183.11647 48637.0 185.133209 5399.0 187.111755 7719.0 189.046387 18468.0 189.12796 3640.0 191.062561 6524.0 193.04364 3852.0 193.101135 16674.0 195.056915 12845.0 195.076981 3280.0 195.116653 7841.0 196.124649 3731.0 197.096878 22798.0 197.131546 4347.0 197.874023 3659.0 199.112213 5458.0 203.061569 5590.0 203.106171 4877.0 205.042053 11012.0 205.077957 14284.0 205.100143 7163.0 207.057144 79627.0 207.116714 43555.0 209.095688 7477.0 209.132584 54261.0 210.139435 12739.0 211.111938 25282.0 212.118362 3781.0 213.091049 14274.0 213.128204 7567.0 215.106628 29981.0 217.077484 7396.0 217.122345 12959.0 219.093079 3898.0 220.123932 3953.0 221.132797 12852.0 223.11142 14872.0 223.147949 64658.0 225.127686 25997.0 225.163498 3474.0 229.076981 11624.0 229.120575 3765.0 233.073181 6572.0 233.132111 27797.0 235.087204 35896.0 235.110474 3828.0 235.14772 7292.0 237.127228 14970.0 238.134613 3552.0 238.1698 4763.0 239.144089 4226.0 239.179855 3597.0 243.09256 30215.0 244.101425 4884.0 245.108704 72911.0 247.147598 35067.0 248.155731 17265.0 249.130783 6913.0 249.163406 115618.0 250.135193 15772.0 251.143082 80034.0 257.073456 16028.0 257.109283 27560.0 258.139618 4862.0 261.103821 5672.0 263.144501 6304.0 263.177338 9141.0 265.158264 208368.0 266.166107 148624.0 266.197723 4859.0 267.173981 517066.0 268.184784 3997.0 269.109009 6802.0 273.162903 19970.0 275.119537 6238.0 283.125092 14232.0 285.140045 61502.0 286.110138 12093.0 287.11908 48607.0 291.174438 115151.0 301.134979 713455.0 302.142792 212625.0 303.110382 5723.0 303.150543 282142.0 309.184418 1122972.0 327.150696 83974.0 345.110748 8945.0 345.124359 17389.0 345.161041 1167803.0 405.182159 1882288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107756 PEPMASS=467.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(4-meth ylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C25H26N2O5S/c1-17-8-10-20(11-9-17)26-25(28)22-14-18-6-4-5-7-19(18)16-27(22)33(29,30)21-12-13-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28) INCHIAUX=VSAFJVVYQJLSNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107756 SCANS=5322 53.03912 17874.0 55.018532 6562.0 56.26593 3333.0 59.585201 2767.0 60.827042 3008.0 65.039169 24442.0 68.026154 8170.0 68.997559 57244.0 69.033997 7594.0 74.086678 3106.0 75.044456 14086.0 77.681923 3237.0 79.018173 15815.0 79.054764 34454.0 80.025948 5052.0 81.033722 20318.0 81.069878 7069.0 82.041641 25358.0 83.049454 16397.0 85.02858 8065.0 92.389183 3577.0 94.041313 16027.0 95.012878 12498.0 97.028526 7244.0 97.149841 3618.0 98.036346 73612.0 99.044113 5133.0 101.2761 4362.0 105.033417 3916.0 107.049469 4195.0 109.028511 129702.0 109.065102 24812.0 110.036217 3599.0 111.007599 64397.0 111.044273 4538.0 113.059883 5153.0 122.036018 43093.0 125.060623 5684.0 126.031281 212558.0 126.041733 8155.0 129.436096 4718.0 130.065292 106272.0 132.080856 976799.0 137.023758 16895.0 137.059341 33015.0 138.031601 4203.0 140.046448 5509.0 141.054489 57082.0 150.354889 3524.0 153.054657 530398.0 155.070312 380026.0 165.065948 144754.0 172.112137 4243.0 178.085709 4679.0 201.021637 1228887.0 205.456985 4365.0 210.254822 3667.0 223.091156 4455.0 277.234894 3514.0 312.477478 4307.0 332.094879 3866349.0 370.055908 3433.0 467.163391 1211610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107757 PEPMASS=489.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(4-meth ylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C25H26N2O5S/c1-17-8-10-20(11-9-17)26-25(28)22-14-18-6-4-5-7-19(18)16-27(22)33(29,30)21-12-13-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28) INCHIAUX=VSAFJVVYQJLSNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107757 SCANS=5323 64.109291 3457.0 77.306999 3526.0 83.007767 3334.0 129.055328 14293.0 136.227493 4594.0 141.305939 3518.0 154.062317 14966.0 155.070923 7846.0 264.685791 3087.0 287.116516 28498.0 474.122803 14772.0 489.145477 9362522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107758 PEPMASS=465.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(4-meth ylphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C25H26N2O5S/c1-17-8-10-20(11-9-17)26-25(28)22-14-18-6-4-5-7-19(18)16-27(22)33(29,30)21-12-13-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28) INCHIAUX=VSAFJVVYQJLSNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107758 SCANS=5324 57.647831 2654.0 61.252548 2710.0 63.962029 74684.0 64.974854 2532.0 67.018509 6957.0 68.002159 2941.0 71.116867 3161.0 73.971359 2659.0 74.403816 2878.0 79.957237 74931.0 88.586082 2736.0 104.31134 2961.0 107.05011 5125.0 111.00872 3995.0 111.781647 3430.0 112.965309 2579.0 123.008904 5442.0 123.045326 145113.0 137.060837 31078.0 138.032455 45071.0 139.004166 4447.0 153.055832 3925.0 158.007172 4337.0 181.051025 20159.0 184.955185 2752.0 185.999619 11481.0 201.023178 2480082.0 211.258682 3412.0 360.982941 3407.0 424.987823 3133.0 444.981018 4403.0 464.987213 34413.0 465.149048 62592.0 474.698639 3264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107759 PEPMASS=511.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(4-meth ylphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C25H26N2O5S/c1-17-8-10-20(11-9-17)26-25(28)22-14-18-6-4-5-7-19(18)16-27(22)33(29,30)21-12-13-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28) INCHIAUX=VSAFJVVYQJLSNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107759 SCANS=5325 50.061378 2919.0 58.373329 2628.0 63.96204 2963.0 73.562889 2647.0 73.968117 3203.0 79.957336 3772.0 80.647453 2425.0 91.420128 2453.0 102.957176 4653.0 112.387306 2382.0 112.985817 11336.0 118.683327 2910.0 123.046318 2682.0 152.903534 2611.0 201.022705 187325.0 238.933014 3469.0 250.404083 2864.0 306.920349 3159.0 406.684509 3181.0 462.979614 2757.0 465.14801 34448.0 510.982269 17614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107760 PEPMASS=380.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c1-11(17-21-14-8-4-5-9-15(14)22-17)20-16(25)10-27-19-23-13-7-3-2-6-12(13)18(26)24-19/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=JHPMZSYLGXPICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107760 SCANS=5326 59.026409 3463.0 63.451801 3783.0 67.738037 3251.0 70.063911 3529.0 74.992813 3332.0 82.379433 4523.0 92.04953 6510.0 92.35881 3853.0 102.126373 3359.0 118.62722 4253.0 119.060333 92119.0 131.060303 21915.0 132.044342 492660.0 145.075974 3587062.0 147.055176 4126.0 147.09256 5781.0 150.054932 82423.0 159.05542 16307.0 160.086823 305192.0 162.102493 2900458.0 165.478577 4195.0 174.102982 6128.0 177.04715 6797.0 178.286926 3353.0 179.027115 6196.0 184.087067 116238.0 187.073975 73996.0 188.08165 665696.0 191.027191 518405.0 193.041977 13187.0 202.09729 961988.0 218.038406 23171.0 219.02211 2119284.0 234.068924 81658.0 236.048431 50223.0 306.133911 7883.0 344.603546 3897.0 362.106171 196945.0 380.116974 5924069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107761 PEPMASS=378.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c1-11(17-21-14-8-4-5-9-15(14)22-17)20-16(25)10-27-19-23-13-7-3-2-6-12(13)18(26)24-19/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=JHPMZSYLGXPICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107761 SCANS=5327 61.42844 2423.0 81.171318 2371.0 92.385643 2757.0 143.061661 3609.0 157.981094 3396.0 160.051727 190643.0 160.087906 79738.0 161.036697 3051.0 177.012756 21824.0 189.013199 5515.0 191.028625 16325.0 200.584991 3012.0 217.007736 52777.0 220.647461 2568.0 234.03479 4167.0 241.882324 2471.0 255.823761 2255.0 266.819702 2422.0 304.120453 296120.0 335.904266 2772.0 378.103088 298865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107762 PEPMASS=190.562 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c1-11(17-21-14-8-4-5-9-15(14)22-17)20-16(25)10-27-19-23-13-7-3-2-6-12(13)18(26)24-19/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=JHPMZSYLGXPICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107762 SCANS=5328 51.259991 2755.0 60.09129 2883.0 72.937477 4748.0 73.086906 3173.0 90.948311 2827.0 92.049522 37238.0 92.367416 2952.0 104.270943 3742.0 113.963417 28871.0 119.060364 189150.0 120.04425 65712.0 120.064453 4201.0 121.048218 2728.0 121.965401 3859.0 130.059525 2731.0 131.973999 12998.0 132.044388 677018.0 132.067764 81247.0 133.04776 28270.0 136.462524 12960.0 141.958725 3582.0 145.041245 73190.0 145.076004 3285269.0 145.467255 27842.0 146.023697 6218.0 146.079559 166992.0 147.055359 12853.0 149.941025 4954.0 149.955536 17738.0 150.054916 242835.0 158.047913 20652.0 158.961746 4374.0 159.969299 12253.0 160.086853 99951.0 162.00119 20727.0 162.102448 199895.0 163.049744 32932.0 163.106186 5814.0 166.942261 3944.0 177.066101 3422.0 178.019333 118993.0 178.036209 5735.0 179.027176 43593.0 182.048615 5062.0 190.562302 781139.0 191.027206 585141.0 191.061646 83400.0 192.030273 30713.0 193.042557 4112.0 218.038239 18091.0 219.022095 2251678.0 220.025238 132957.0 236.046951 4610.0 236.059128 3962.0 236.084702 50673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107763 PEPMASS=362.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3-ca rboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO7/c1-22-13-6-10(7-14(23-2)16(13)24-3)15-11(17(20)25-4)8-19-9-12(15)18(21)26-5/h6-9,15,19H,1-5H3 INCHIAUX=SQXBIMXUPKOHRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107763 SCANS=5329 65.002831 241331.0 65.039078 51549.0 67.018448 33904.0 68.997757 44713.0 69.034058 28498.0 73.97464 25741.0 74.292557 28155.0 81.03437 231585.0 82.005722 228924.0 82.415138 32697.0 92.049896 34888.0 93.03434 121245.0 95.013603 123434.0 96.993027 225360.0 97.02935 542403.0 98.000549 138787.0 98.024361 151169.0 99.008408 163854.0 99.539436 28808.0 106.029877 56535.0 107.049873 180140.0 108.021362 65351.0 108.04493 36420.0 109.029114 466395.0 110.000877 998010.0 111.008888 37990.0 112.987534 173865.0 113.488792 27288.0 118.030006 55799.0 120.993149 62688.0 122.024727 3640319.0 123.008499 162600.0 123.044907 172132.0 124.003883 117878.0 124.040298 1556804.0 124.987869 234890.0 125.024384 1075845.0 125.995796 1766856.0 134.024673 933004.0 136.040482 53249.0 136.988663 46321.0 137.024323 1926210.0 137.06076 616530.0 137.995789 1848323.0 138.056183 118740.0 139.003525 199611.0 139.027466 575283.0 140.011627 227380.0 140.982834 65632.0 141.019241 1025485.0 150.020477 38585.0 150.055862 1280537.0 151.027222 38874.0 152.035446 41180.0 152.048187 49261.0 153.019302 1967451.0 153.055649 4213300.0 153.990829 1028535.0 155.035034 309578.0 162.019424 230730.0 166.050873 1821617.0 167.071198 530275.0 168.042847 1181383.0 169.014038 371774.0 180.029984 659028.0 181.051773 54629.0 182.061264 37327.0 192.030701 34088.0 193.284973 34782.0 194.045731 2713070.0 196.038239 39612.0 197.047379 31591.0 202.018677 28109.0 208.99234 92543.0 211.060593 499076.0 226.049866 37611.0 228.066193 36259.0 229.039078 65440.0 240.030548 45046.0 241.037308 824599.0 242.047989 60851.0 244.024567 179140.0 255.055008 34331.0 256.06134 479041.0 257.033325 136311.0 258.040985 374011.0 268.02597 421944.0 269.032623 1004198.0 270.041046 282208.0 270.073273 56874.0 272.02066 54018.0 272.056091 410932.0 272.091888 133210.0 273.064117 2089773.0 283.049377 246613.0 284.019989 261772.0 284.056366 821351.0 285.027985 721568.0 285.06424 64267.0 286.071075 140316.0 287.079132 45587.0 288.087555 4809810.0 298.071075 213369.0 299.04306 1361651.0 300.050842 3038828.0 301.056915 147000.0 302.065582 47170.0 314.066986 5359087.0 315.074615 868460.0 316.08429 224801.0 317.053497 68959.0 330.098206 6224558.0 331.070129 117624.0 332.076813 838538.0 332.117188 68704.0 346.09317 352491.0 347.1008 2872691.0 360.329742 57324.0 362.124573 109127984.0 363.929291 99912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107764 PEPMASS=386.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3-ca rboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO7/c1-22-13-6-10(7-14(23-2)16(13)24-3)15-11(17(20)25-4)8-19-9-12(15)18(21)26-5/h6-9,15,19H,1-5H3 INCHIAUX=SQXBIMXUPKOHRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107764 SCANS=5330 66.750633 3655.0 73.960022 3417.0 75.516121 3322.0 82.40313 3092.0 82.409332 3536.0 88.033249 3549.0 91.586594 3499.0 105.06749 3196.0 291.560303 3141.0 371.095642 51299.0 384.1138 3766.0 384.16449 7863.0 386.120056 9345058.0 388.091614 7552.0 404.130676 219281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107765 PEPMASS=398.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3-ca rboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO7/c1-22-13-6-10(7-14(23-2)16(13)24-3)15-11(17(20)25-4)8-19-9-12(15)18(21)26-5/h6-9,15,19H,1-5H3 INCHIAUX=SQXBIMXUPKOHRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107765 SCANS=5331 62.413471 2683.0 82.426826 2541.0 122.024857 10404.0 125.995407 3145.0 134.023941 2366.0 153.055634 10951.0 166.050797 2821.0 208.758026 6659.0 208.77948 3865.0 227.090714 2355.0 261.851196 4724.0 288.088348 9900.0 300.050049 4474.0 314.066406 14534.0 330.09491 2881.0 347.102264 3667.0 347.88269 3038.0 362.12439 336819.0 397.981842 3033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107766 PEPMASS=363.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3-ca rboxylate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO7/c1-22-13-6-10(7-14(23-2)16(13)24-3)15-11(17(20)25-4)8-19-9-12(15)18(21)26-5/h6-9,15,19H,1-5H3 INCHIAUX=SQXBIMXUPKOHRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107766 SCANS=5332 50.546341 2467.0 79.324417 2520.0 93.033699 4970.0 111.043571 6080.0 125.059227 10306.0 153.054382 146106.0 157.980759 3393.0 168.077805 515223.0 169.036301 4991.0 196.060074 732960.0 211.629395 3130.0 229.067642 5172.0 244.096466 5252.0 256.061493 3545.0 258.075806 11401.0 271.08371 2540.0 274.070282 15238.0 288.085846 66045.0 289.089661 3954.0 300.085693 95627.0 304.117126 85313.0 316.081085 53263.0 317.085083 17492.0 330.095337 11246.0 331.104187 75713.0 332.072174 5319.0 332.111847 57812.0 333.079102 36928.0 347.095642 6344.0 348.106445 99023.0 363.127136 515299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107767 PEPMASS=425.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(4,4,11-trimethyl-2-oxo-10-phenylspiro[1,3-diazaperhydroine-6,2'-chro mane]-13-yloxy)acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1cc(C)c2c(c1)OC1(CC2c2ccccc2)CC(C)(C)N=C(O)N1 INCHI=InChI=1S/C24H28N2O5/c1-15-10-17(30-13-20(27)29-4)11-19-21(15)18(16-8-6-5-7-9-16)12-24(31-19)14-23(2,3)25-22(28)26-24/h5-11,18H,12-14H2,1-4H3,(H2,25,26,28) INCHIAUX=AEGHZJXZHSSEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107767 SCANS=5333 58.065632 318537.0 69.070084 5743.0 73.943764 3746.0 84.044647 32441.0 85.051987 3147.0 85.478706 2778.0 90.97699 4739.0 91.054092 13768.0 94.714394 3066.0 95.072884 4448.0 101.063438 6114.0 101.070992 159825.0 105.033386 12843.0 105.070587 4149.0 110.402893 3142.0 129.070175 29997.0 130.065353 6521.0 131.08609 3704.0 136.195023 2893.0 141.069229 14572.0 145.101151 81931.0 146.09639 169154.0 154.077774 7221.0 169.101212 94677.0 170.109238 4401.0 172.075439 59632.0 174.340546 3116.0 186.128006 42879.0 195.080139 4144.0 209.080658 43491.0 220.934402 4386.0 221.097137 4405.0 223.096222 7032.0 225.09082 20052.0 229.133408 1122660.0 233.080536 81361.0 235.111115 5102.0 247.096161 13471.0 249.091568 7567.0 253.08522 4888.0 261.112549 4695.0 263.106354 19653.0 274.119781 39161.0 285.111816 1091487.0 287.127869 51854.0 288.920898 12603.0 300.022186 3349.0 305.155151 6885.0 309.111359 58165.0 309.14679 4670.0 322.119812 21278.0 323.128204 32921.0 325.143921 35564.0 365.174286 683913.0 407.195129 12884.0 425.20636 1886157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107768 PEPMASS=447.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(4,4,11-trimethyl-2-oxo-10-phenylspiro[1,3-diazaperhydroine-6,2'-chro mane]-13-yloxy)acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1cc(C)c2c(c1)OC1(CC2c2ccccc2)CC(C)(C)N=C(O)N1 INCHI=InChI=1S/C24H28N2O5/c1-15-10-17(30-13-20(27)29-4)11-19-21(15)18(16-8-6-5-7-9-16)12-24(31-19)14-23(2,3)25-22(28)26-24/h5-11,18H,12-14H2,1-4H3,(H2,25,26,28) INCHIAUX=AEGHZJXZHSSEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107768 SCANS=5334 66.740547 2615.0 74.841362 3269.0 85.715233 2830.0 104.282967 3750.0 123.06794 2839.0 124.90609 3379.0 126.008163 3677.0 147.054016 3202.0 162.076202 33985.0 163.084076 107239.0 172.287827 2923.0 204.10994 3682.0 208.107666 4116.0 209.103775 3483.0 219.062454 15219.0 226.120911 2916.0 235.072876 24426.0 237.098755 7353.0 251.114975 74951.0 252.122986 14010.0 260.687317 3009.0 285.110046 6047.0 307.093597 441411.0 319.920624 3575.0 348.116974 3821.0 393.875214 3095.0 404.183411 38922.0 447.188568 4485806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107769 PEPMASS=583.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biliverdin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O INCHI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15- INCHIAUX=RCNSAJSGRJSBKK-YKSNQIBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107769 SCANS=5335 104.273033 254340.0 143.463531 218899.0 157.954819 266542.0 183.829315 230907.0 209.108734 356736.0 212.092804 269731.0 212.146759 245594.0 225.102234 981579.0 227.118286 1401198.0 237.10141 1493723.0 238.110382 1017782.0 239.119034 351677.0 251.118362 870907.0 253.097168 264608.0 253.133713 1956838.0 255.294312 246602.0 261.405823 248729.0 269.128601 3206824.0 271.107941 1621502.0 271.141357 428411.0 279.113495 2045569.0 285.007507 254243.0 285.122742 1127074.0 297.123322 79665792.0 298.125488 2808907.0 299.139038 6954960.0 375.84256 258203.0 390.185516 298239.0 450.197083 430279.0 451.211456 1345783.0 463.213593 266642.0 465.225983 1883427.0 509.217255 548355.0 510.226898 537756.0 514.667969 259833.0 523.234985 1559167.0 524.239258 398043.0 555.257385 578987.0 565.240356 2776265.0 566.235168 484858.0 583.255554 323252448.0 583.752747 2910661.0 584.258423 27357794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107770 PEPMASS=581.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biliverdin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O INCHI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15- INCHIAUX=RCNSAJSGRJSBKK-YKSNQIBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107770 SCANS=5336 59.013401 64211.0 60.533482 7216.0 72.086929 7594.0 77.999268 9264.0 92.372261 7865.0 104.27845 9666.0 120.081612 61087.0 121.053596 80545.0 122.061203 206341.0 134.06102 16704.0 137.420303 7542.0 160.064728 81032.0 198.128265 9120.0 213.103729 498986.0 225.103607 29140.0 226.111649 18267.0 239.119415 1918625.0 241.135056 754097.0 251.120651 17400.0 253.135345 116942.0 267.149475 70361.0 285.124908 3510303.0 449.199738 10775.0 465.225983 8767.0 493.261475 231507.0 537.251892 2231250.0 581.242004 2885803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107771 PEPMASS=249.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Indolo[2,1-b]quinazoline-6,12-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2-n2c1nc1ccccc1c2=O INCHI=InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H INCHIAUX=VQQVWGVXDIPORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107771 SCANS=5337 55.979752 7359.0 68.215088 7826.0 72.515747 7258.0 73.953217 7858.0 102.034897 16497.0 118.656174 8628.0 121.028488 69740.0 130.028732 313865.0 130.039139 13067.0 146.023438 90058.0 206.06131 13290.0 211.372131 9245.0 221.070862 326823.0 248.05603 48533.0 249.065506 37086552.0 250.085205 9781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107772 PEPMASS=249.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Indolo[2,1-b]quinazoline-6,12-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2-n2c1nc1ccccc1c2=O INCHI=InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H INCHIAUX=VQQVWGVXDIPORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107772 SCANS=5338 52.467468 2972.0 66.959579 2858.0 103.610352 3582.0 121.028381 20232.0 130.028595 97180.0 146.023148 33110.0 157.987305 4805.0 206.063232 4776.0 221.070572 96958.0 248.057114 19174.0 249.065491 13227937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107773 PEPMASS=271.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Indolo[2,1-b]quinazoline-6,12-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2-n2c1nc1ccccc1c2=O INCHI=InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H INCHIAUX=VQQVWGVXDIPORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107773 SCANS=5339 60.200489 2497.0 63.887241 2248.0 76.009033 2008.0 77.664383 1926.0 79.446381 1979.0 81.353821 2177.0 84.959801 4554.0 105.364853 2219.0 118.657784 2780.0 130.674194 2046.0 225.488434 2172.0 236.495377 2591.0 238.211868 2194.0 269.146362 2825.0 271.04718 307484.0 271.116943 12126.0 271.151337 13440.0 289.058594 3139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107774 PEPMASS=271.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Indolo[2,1-b]quinazoline-6,12-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2-n2c1nc1ccccc1c2=O INCHI=InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H INCHIAUX=VQQVWGVXDIPORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107774 SCANS=5340 61.15979 2080.0 68.798241 2423.0 69.622124 2015.0 84.959999 19557.0 92.37941 2265.0 102.970741 2860.0 110.620468 1808.0 113.619728 2088.0 126.582626 2413.0 136.210388 2519.0 211.969452 4261.0 240.231613 12598.0 248.023758 3378.0 256.065125 2344.0 266.03125 2233.0 271.047729 191818.0 271.087646 32647.0 271.274414 13377.0 273.310303 2001.0 288.92926 2647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107775 PEPMASS=233.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(9S,1R)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-diene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CC2CC(C1)c1cccc(=O)n1C2 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3/t10-,11+/m0/s1 INCHIAUX=WCRIKJOQMRFVPX-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107775 SCANS=5341 50.387619 2920.0 62.01878 4890.0 70.065773 3878.0 76.37529 3161.0 84.960068 4957.0 86.060387 4817.0 94.993767 2777.0 102.998543 5539.0 134.061966 4548.0 148.075623 494509.0 151.076889 3790.0 160.075623 221567.0 162.091537 15074.0 172.952759 4557.0 189.101425 4136.0 190.085922 7143.0 191.117752 1271036.0 204.933289 5111.0 205.524109 3912.0 220.90625 4171.0 232.212387 17182.0 233.128281 13867218.0 234.049606 19429.0 250.938614 5602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107776 PEPMASS=255.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(9S,1R)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-diene CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CC2CC(C1)c1cccc(=O)n1C2 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3/t10-,11+/m0/s1 INCHIAUX=WCRIKJOQMRFVPX-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107776 SCANS=5342 61.011139 3236.0 79.021217 4604.0 82.383583 4855.0 83.372887 2767.0 92.361076 3451.0 176.9505 18885.0 194.960693 12832.0 195.000381 6153.0 211.178055 5554.0 213.921921 17671.0 216.47963 3257.0 223.062881 2965.0 231.931824 6291.0 254.062515 4856.0 255.110153 9119529.0 256.190765 3478.0 273.119904 4606.0 298.555817 4018.0 328.955902 3482.0 458.770935 3889.0 469.006622 3104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107777 PEPMASS=297.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxyphenyl)-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O2/c1-2-3-12-14-13(9-4-6-10(21)7-5-9)11(8-17)15(18)22-16(14)20-19-12/h4-7,13,21H,2-3,18H2,1H3,(H,19,20) INCHIAUX=VSLVXHGVRYHBFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107777 SCANS=5343 65.253349 29849.0 68.049988 37765.0 72.501503 24572.0 73.4095 24170.0 82.065308 43023.0 92.049942 32829.0 92.420563 33705.0 94.041328 52590.0 97.040207 27985.0 107.049271 127045.0 109.076088 138238.0 111.055542 31654.0 112.075668 40620.0 115.958839 23003.0 118.065552 36267.0 120.044563 41245.0 121.064659 296319.0 122.059952 134857.0 125.071114 102785.0 127.086693 172459.0 137.070786 947855.0 137.214264 23930.0 139.086655 265629.0 146.060104 389967.0 147.044296 56678.0 152.081665 669439.0 152.094849 39881.0 159.067856 46227.0 160.07608 58197.0 161.045181 221006.0 161.070847 99724.0 162.054794 608699.0 171.055267 146251.0 172.039124 219145.0 172.075195 44898.0 173.042969 52190.0 174.054871 59372.0 175.061646 57121.0 178.082031 23719.0 178.097092 204484.0 186.054504 90245.0 186.091217 135932.0 187.062897 33992.0 187.098801 352472.0 188.10611 284230.0 189.06546 2213312.0 191.052521 104191.0 192.037338 50209.0 192.055466 54570.0 198.091537 86944.0 200.070999 54293.0 201.06543 52791.0 203.092804 5116684.0 204.090683 157128.0 212.96402 32724.0 214.065063 25777.0 214.086014 681933.0 214.108078 46389.0 215.095245 51861.0 215.116959 405615.0 230.202438 38951.0 231.112396 85154440.0 232.026337 43199.0 232.120026 3050096.0 257.1138 40851.0 270.12323 300475.0 279.106049 245169.0 280.106567 96949.0 295.806274 31804.0 297.134033 71012408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107778 PEPMASS=295.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxyphenyl)-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O2/c1-2-3-12-14-13(9-4-6-10(21)7-5-9)11(8-17)15(18)22-16(14)20-19-12/h4-7,13,21H,2-3,18H2,1H3,(H,19,20) INCHIAUX=VSLVXHGVRYHBFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107778 SCANS=5344 65.014069 455246.0 65.998352 3222.0 66.783447 3371.0 89.014236 5854.0 92.431328 4403.0 93.03466 20363.0 98.281258 3378.0 107.037773 4005.0 119.050323 11526.0 127.223892 2875.0 127.786583 2763.0 129.54187 3197.0 135.056534 6487.0 144.045303 37003.0 145.038239 3739.0 145.048401 15481.0 146.049957 4107.0 150.067245 34593.0 158.978409 2860.0 159.031555 12705.0 164.926559 3356.0 168.044739 3365.0 169.040268 14735.0 171.027985 4862.0 172.040451 3616.0 173.072525 5567.0 173.097153 12494.0 174.066757 13072.0 182.593002 3895.0 196.041306 2844.0 199.051208 15057.0 201.078308 171947.0 212.108673 5696.0 213.093597 3731.0 214.170929 3859.0 229.098099 397469.0 230.98645 36123.0 237.065659 4059.0 237.091431 4997.0 240.103577 5212.0 250.09642 5723.0 252.114441 46248.0 265.072845 5680.0 268.100372 4039.0 278.092865 52710.0 281.068451 17317.0 295.119873 6882624.0 298.070374 17204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107779 PEPMASS=591.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxyphenyl)-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O2/c1-2-3-12-14-13(9-4-6-10(21)7-5-9)11(8-17)15(18)22-16(14)20-19-12/h4-7,13,21H,2-3,18H2,1H3,(H,19,20) INCHIAUX=VSLVXHGVRYHBFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107779 SCANS=5345 73.946159 2543.0 75.099426 2609.0 82.444008 3254.0 103.705757 2786.0 104.344597 2838.0 118.71579 3505.0 149.263107 2698.0 157.130692 2500.0 158.054611 2807.0 170.216293 2574.0 212.842255 3576.0 229.097565 20007.0 295.119415 29806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107780 PEPMASS=392.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2-methoxyethyl)-5-methyl-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylene] azoline-4-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)C(C(=O)OC)=C1C INCHI=InChI=1S/C20H25NO7/c1-12-17(20(23)28-6)14(19(22)21(12)7-8-24-2)9-13-10-15(25-3)18(27-5)16(11-13)26-4/h9-11H,7-8H2,1-6H3/b14-9- INCHIAUX=AAMRZVJDVFHDSC-ZROIWOOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107780 SCANS=5346 59.049629 55824.0 92.386848 3663.0 100.075577 28486.0 105.326797 2887.0 118.672653 3036.0 119.074142 3820.0 154.085541 4173.0 166.062027 5887.0 166.086365 4442.0 166.536728 3000.0 167.069595 4921.0 172.997574 3646.0 178.189987 2967.0 181.085175 18952.0 181.767715 3147.0 194.080383 24389.0 213.078339 3426.0 215.514984 3473.0 228.077744 47451.0 231.102051 4734.0 239.094315 24806.0 240.102646 3453.0 241.074142 5125.0 241.108414 5131.0 242.079956 7148.0 243.088669 13520.0 244.073288 21933.0 252.323547 2925.0 253.07225 11436.0 254.081329 6069.0 256.059265 12801.0 256.09549 11145.0 257.06601 4562.0 257.104614 3857.0 258.077728 4756.0 258.11145 3228.0 259.097443 87835.0 260.094543 3167.0 261.075958 4340.0 267.088623 19951.0 268.096405 14348.0 269.068604 13904.0 269.101501 9328.0 270.075348 18738.0 271.083496 130596.0 272.055603 11296.0 272.091156 17531.0 272.125549 11551.0 273.098297 12707.0 273.133209 5128.0 274.105011 15087.0 275.113861 4067.0 282.07489 40606.0 283.084106 4941.0 284.091766 46664.0 285.098816 17510.0 286.073792 5845.0 286.106934 26278.0 287.079132 24958.0 287.114807 13010.0 288.122284 5184.0 290.138733 4501.0 295.08252 16832.0 296.091492 25501.0 298.07019 106958.0 298.107178 24915.0 299.114441 7146.0 300.086609 6563.0 300.122742 25255.0 301.097198 6227.0 301.13028 33470.0 302.102905 64772.0 304.115875 13435.0 304.154633 12734.0 306.133484 15406.0 312.087128 13055.0 313.094147 30115.0 314.102234 42728.0 316.117035 24486.0 317.126862 62203.0 318.134186 5251.0 327.109863 6020.0 328.117401 238000.0 329.124817 62002.0 330.09613 43220.0 332.148285 192533.0 333.155579 7011.0 334.127686 152427.0 344.110199 6213.0 345.121918 22110.0 349.151306 160193.0 360.143494 1003803.0 364.174805 333273.0 377.14328 4491.0 392.169739 2588880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107781 PEPMASS=414.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2-methoxyethyl)-5-methyl-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylene] azoline-4-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)C(C(=O)OC)=C1C INCHI=InChI=1S/C20H25NO7/c1-12-17(20(23)28-6)14(19(22)21(12)7-8-24-2)9-13-10-15(25-3)18(27-5)16(11-13)26-4/h9-11H,7-8H2,1-6H3/b14-9- INCHIAUX=AAMRZVJDVFHDSC-ZROIWOOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107781 SCANS=5347 54.665859 2894.0 56.086689 3008.0 61.2257 3188.0 62.4748 3077.0 92.388931 4149.0 136.22551 3051.0 140.094345 3323.0 157.324234 3080.0 177.341782 2892.0 194.59494 3180.0 212.80188 4336.0 266.747284 3399.0 319.13092 3698.0 334.010651 3256.0 384.107635 4845.0 399.127625 40896.0 414.151672 7334473.0 420.29892 3794.0 432.164276 26730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107782 PEPMASS=301.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H16N4OS/c1-9-4-5-10(2)11(6-9)7-21-15-18-12-13(19(15)3)16-8-17-14(12)20/h4-6,8H,7H2,1-3H3,(H,16,17,20) INCHIAUX=RGHPXFUJDAJHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107782 SCANS=5348 50.208019 2991.0 51.052361 3436.0 77.039017 4129.0 79.05452 4282.0 80.370018 3094.0 82.398239 3595.0 91.048271 4119.0 91.054253 98424.0 93.070053 3903.0 103.054497 7706.0 104.061867 5070.0 117.06955 36234.0 118.749458 7639.0 119.08548 10474990.0 119.422409 7831.0 136.212936 3447.0 157.971664 3612.0 164.144684 3951.0 183.033737 22820.0 219.658249 3958.0 277.903992 3517.0 301.111115 1388512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107783 PEPMASS=323.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H16N4OS/c1-9-4-5-10(2)11(6-9)7-21-15-18-12-13(19(15)3)16-8-17-14(12)20/h4-6,8H,7H2,1-3H3,(H,16,17,20) INCHIAUX=RGHPXFUJDAJHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107783 SCANS=5349 52.029129 2775.0 118.652924 2683.0 119.085449 51074.0 136.204178 2945.0 141.489655 2578.0 158.167618 3015.0 204.007385 300017.0 205.015747 37857.0 206.286377 2500.0 212.095963 3143.0 232.050034 2481.0 299.986176 6057.0 323.093079 2660347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107784 PEPMASS=299.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H16N4OS/c1-9-4-5-10(2)11(6-9)7-21-15-18-12-13(19(15)3)16-8-17-14(12)20/h4-6,8H,7H2,1-3H3,(H,16,17,20) INCHIAUX=RGHPXFUJDAJHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107784 SCANS=5350 55.011211 2496.0 82.422684 1989.0 90.88118 2568.0 102.751968 2343.0 118.684372 2555.0 147.902756 2324.0 149.046509 2460.0 179.003784 5057.0 180.011368 564251.0 192.990997 2815.0 212.516388 2430.0 232.984818 4447.0 278.986908 8374.0 298.994568 12316.0 299.097382 422842.0 299.181824 9505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107785 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SENECIONINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23 INCHI=InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 INCHIAUX=HKODIGSRFALUTA-JTLQZVBZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107785 SCANS=5351 55.22871 2737.0 66.744614 2796.0 67.054497 3913.0 68.049919 6037.0 73.9534 3002.0 79.05426 5204.0 80.049522 16654.0 81.07019 5280.0 82.065453 5128.0 89.65435 3177.0 91.054237 18478.0 93.069939 45198.0 94.065086 104577.0 96.080833 24255.0 98.805717 2912.0 103.05397 16393.0 104.285744 3719.0 105.069641 4824.0 107.08535 12925.0 108.080482 12369.0 109.064453 6569.0 109.10083 4308.0 110.059898 3714.0 110.096458 4320.0 118.064934 20874.0 120.080612 357603.0 121.088654 4707.0 122.096313 40041.0 125.095993 14409.0 135.080246 6726.0 138.091202 197769.0 153.091034 44419.0 157.971817 4058.0 171.468765 2842.0 181.083069 3342.0 220.132431 13431.0 248.136841 2971.0 290.173218 13900.0 292.191315 5972.0 308.184479 178032.0 330.91745 3049.0 334.591644 10647.0 336.179565 6460715.0 337.77948 6426.0 345.009064 2954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107786 PEPMASS=414.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-15-16(24(19)2)20-9-21-17(15)25)22-18(28-10)11-5-6-13(26-3)14(7-11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=YORPMRGBVBGCRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107786 SCANS=5352 77.668282 3227.0 81.350616 2992.0 92.385811 3810.0 102.136909 3189.0 104.297043 4226.0 162.776245 3535.0 163.074951 12312.0 164.07045 539042.0 165.056076 3502.0 179.135834 3102.0 183.033188 6238.0 212.872513 4092.0 217.073242 13985.0 231.181305 4304.0 232.096588 6567811.0 239.341827 3227.0 273.123505 5888.0 362.850098 4024.0 414.122437 1611498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107787 PEPMASS=436.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-15-16(24(19)2)20-9-21-17(15)25)22-18(28-10)11-5-6-13(26-3)14(7-11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=YORPMRGBVBGCRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107787 SCANS=5353 52.587181 2702.0 63.83107 3134.0 65.253563 2877.0 78.981232 2979.0 92.389091 3087.0 104.298126 3340.0 118.666801 3369.0 128.766098 2970.0 164.070496 155934.0 202.252991 3424.0 204.007782 42496.0 205.015289 425375.0 217.073425 3983.0 220.829422 3010.0 232.096603 1154746.0 421.084625 3477.0 436.10434 3511485.0 454.156219 3364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107788 PEPMASS=412.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-15-16(24(19)2)20-9-21-17(15)25)22-18(28-10)11-5-6-13(26-3)14(7-11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=YORPMRGBVBGCRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107788 SCANS=5354 51.981121 2594.0 57.975109 3800.0 59.445301 2527.0 69.963943 2750.0 82.41951 2529.0 87.512573 2269.0 92.401352 3839.0 104.313423 3698.0 149.046875 17167.0 179.002319 18654.0 180.011261 951826.0 181.01915 77535.0 211.293884 3050.0 282.667236 2636.0 298.115967 2616.0 412.108917 155168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107789 PEPMASS=419.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3-chlorophenyl)carbonyl]piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc(OC)c1OC INCHI=InChI=1S/C21H23ClN2O5/c1-27-17-12-15(13-18(28-2)19(17)29-3)21(26)24-9-7-23(8-10-24)20(25)14-5-4-6-16(22)11-14/h4-6,11-13H,7-10H2,1-3H3 INCHIAUX=BZCVKAZXZWZULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107789 SCANS=5355 53.039009 4059.0 62.050049 3041.0 65.356323 2906.0 68.995667 2661.0 72.099701 3262.0 79.05439 19380.0 81.033943 5494.0 81.07 15579.0 82.396202 3133.0 87.871529 3101.0 90.97644 3495.0 92.374153 3809.0 104.847519 2857.0 109.064888 20982.0 111.080452 5885.0 113.023392 6229.0 122.036163 6467.0 124.051826 20565.0 128.046753 15431.0 135.044449 3226.0 135.672607 3221.0 138.994446 64706.0 139.075455 72567.0 141.018356 14550.0 151.0392 4273.0 152.046707 64858.0 156.041641 43331.0 170.058151 3188.0 175.61853 3404.0 185.081253 15877.0 195.065201 5255564.0 268.945312 3008.0 350.892334 5246.0 419.136475 411116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107790 PEPMASS=441.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3-chlorophenyl)carbonyl]piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc(OC)c1OC INCHI=InChI=1S/C21H23ClN2O5/c1-27-17-12-15(13-18(28-2)19(17)29-3)21(26)24-9-7-23(8-10-24)20(25)14-5-4-6-16(22)11-14/h4-6,11-13H,7-10H2,1-3H3 INCHIAUX=BZCVKAZXZWZULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107790 SCANS=5356 66.73645 3728.0 73.945938 3455.0 82.390938 3848.0 89.107857 3461.0 92.369476 3090.0 95.477913 3108.0 98.17115 3264.0 106.529243 3312.0 118.643471 3180.0 136.199249 4017.0 160.358841 3494.0 166.459152 3086.0 191.868744 3537.0 426.095276 13190.0 441.118591 9339553.0 450.110107 3853.0 459.129395 17178.0 466.396301 4543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107791 PEPMASS=379.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4O2S/c1-13-3-7-15(8-4-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-5-9-16(26-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=XZSVGKAEAMDRKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107791 SCANS=5357 53.039009 3294.0 70.056061 2854.0 73.941063 2879.0 78.046532 6061.0 81.439034 3321.0 88.498337 3329.0 91.053993 12926.0 91.479897 2698.0 93.069771 2995.0 118.638863 3186.0 121.064682 4451677.0 132.022934 2877.0 287.595459 4196.0 351.042175 3172.0 379.121796 194724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107792 PEPMASS=401.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4O2S/c1-13-3-7-15(8-4-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-5-9-16(26-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=XZSVGKAEAMDRKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107792 SCANS=5358 56.31535 2839.0 58.907391 2941.0 61.20327 2640.0 104.27858 3192.0 118.645393 4701.0 121.064728 592545.0 122.067963 4548.0 132.080521 13881.0 136.199829 2949.0 200.106567 75870.0 201.110321 6674.0 209.839798 3850.0 279.030762 90205.0 280.038574 196203.0 401.103577 2718032.0 438.086365 3852.0 584.643005 3106.0 602.102234 24736.0 620.107666 4170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107793 PEPMASS=377.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(4-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4O2S/c1-13-3-7-15(8-4-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-5-9-16(26-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=XZSVGKAEAMDRKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107793 SCANS=5359 57.97509 16913.0 82.406158 2838.0 92.025436 3516.0 92.995354 14853.0 111.266327 2915.0 144.757797 3027.0 155.061218 43431.0 168.988602 2720.0 197.059052 25323.0 198.067642 5654.0 209.075073 5017.0 209.094971 3653.0 225.078079 288804.0 240.411179 2783.0 242.985291 25168.0 255.034225 49537.0 256.04245 2078398.0 262.993103 3645.0 270.980408 3994.0 292.982849 235756.0 296.039093 2850.0 312.989929 31518.0 316.983734 6397.0 334.101196 4153.0 336.972839 5899.0 356.982971 13062.0 376.989075 68728.0 377.107819 725123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107794 PEPMASS=465.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3S,8S,6R,7R)-8-hydroxy-2,2,6,8-tetramethyl-7-[(2-oxochromen-7-yloxy)methyl]bi cyclo[4.4.0]dec-3-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C INCHI=InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22-,25+,26-/m0/s1 INCHIAUX=RIPKCRCUFJSKKD-LTJIRPSMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107794 SCANS=5360 83.010567 4038.0 92.36763 4364.0 136.203079 3871.0 163.038361 4847.0 220.617188 4114.0 405.203186 909355.0 412.174561 4752.0 423.213562 327670.0 446.228271 61275.0 462.583771 4874.0 462.647827 12107.0 465.224396 16902638.0 467.826202 11162.0 467.899109 5882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107795 PEPMASS=443.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3S,8S,6R,7R)-8-hydroxy-2,2,6,8-tetramethyl-7-[(2-oxochromen-7-yloxy)methyl]bi cyclo[4.4.0]dec-3-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C INCHI=InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22-,25+,26-/m0/s1 INCHIAUX=RIPKCRCUFJSKKD-LTJIRPSMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107795 SCANS=5361 55.05479 6792.0 67.054672 12006.0 67.197693 3001.0 69.070328 16663.0 73.938843 3448.0 79.054626 4229.0 81.070053 63788.0 82.380829 3272.0 83.085823 19354.0 91.054291 5894.0 93.070107 32640.0 95.085609 178532.0 97.064041 3063.0 97.101479 5114.0 98.975372 6368.0 104.260201 3373.0 105.069862 50976.0 107.085457 74523.0 109.10112 206286.0 111.116814 5075.0 113.096283 4098.0 116.985626 3237.0 119.049217 4704.0 119.085487 109835.0 121.101067 60822.0 123.116783 41362.0 130.645737 3075.0 133.101196 152998.0 135.11673 74450.0 137.132278 22219.0 139.862671 2746.0 147.116806 179533.0 149.132172 2842.0 151.111313 4132.0 151.1483 3298.0 159.117752 3273.0 160.124664 5260.0 161.13237 88534.0 161.146378 5009.0 163.038879 883959.0 163.147934 58475.0 175.038895 15803.0 175.148239 30176.0 177.163483 17538.0 187.039078 4168.0 189.054169 25178.0 189.162872 4065.0 199.038925 7408.0 201.054153 14280.0 203.179398 547512.0 213.054245 26944.0 215.069809 33116.0 221.189651 50356.0 227.07019 4734.0 229.086914 14242.0 231.10025 24401.0 239.358704 3151.0 241.086273 4011.0 243.099396 3520.0 255.101715 12014.0 269.117279 22290.0 279.018646 3396.0 283.131775 5074.0 295.132202 5559.0 309.148651 6555.0 344.556763 3068.0 346.306519 3174.0 364.313721 3830.0 365.169861 7516.0 365.210693 336142.0 383.221252 1948615.0 443.132263 3969.0 443.243591 65685.0 454.049347 3063.0 463.177979 4455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107796 PEPMASS=487.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3S,8S,6R,7R)-8-hydroxy-2,2,6,8-tetramethyl-7-[(2-oxochromen-7-yloxy)methyl]bi cyclo[4.4.0]dec-3-yl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C INCHI=InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22-,25+,26-/m0/s1 INCHIAUX=RIPKCRCUFJSKKD-LTJIRPSMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107796 SCANS=5362 84.698212 2448.0 118.646767 2513.0 130.008484 2642.0 139.516312 2924.0 168.048294 2341.0 183.343643 2677.0 289.437866 2931.0 487.234863 12693.0 494.848114 2633.0 765.723389 3063.0 769.063965 2639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107797 PEPMASS=477.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3S,8S,6R,7R)-8-hydroxy-2,2,6,8-tetramethyl-7-[(2-oxochromen-7-yloxy)methyl]bi cyclo[4.4.0]dec-3-yl acetate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C INCHI=InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22-,25+,26-/m0/s1 INCHIAUX=RIPKCRCUFJSKKD-LTJIRPSMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107797 SCANS=5363 51.319889 2142.0 51.856758 2581.0 54.237759 2135.0 104.279633 3668.0 120.710213 2793.0 158.323425 2571.0 207.601761 14004.0 237.313263 2662.0 303.421051 5192.0 477.203644 2927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107798 PEPMASS=344.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-fluorophenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-furyl ketone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccco1)N1CCC2(O)CCCCC2C1c1ccc(F)cc1 INCHI=InChI=1S/C20H22FNO3/c21-15-8-6-14(7-9-15)18-16-4-1-2-10-20(16,24)11-12-22(18)19(23)17-5-3-13-25-17/h3,5-9,13,16,18,24H,1-2,4,10-12H2 INCHIAUX=UZUAFNVLJJODHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107798 SCANS=5364 67.054649 161866.0 69.033989 13071.0 69.070343 6118.0 71.432281 2568.0 79.054428 13040.0 81.070129 30719.0 83.049377 3083.0 91.054253 12732.0 91.952164 2907.0 93.069977 68107.0 94.519211 3057.0 95.012871 845295.0 97.044548 3625.0 100.657722 3355.0 105.069901 12250.0 109.044769 182285.0 109.101212 149953.0 109.109627 6051.0 112.039299 1110625.0 118.606911 2983.0 119.085403 24148.0 123.060509 3446.0 124.039291 293348.0 125.03965 54895.0 135.060394 110989.0 137.07637 3771.0 138.054962 231541.0 147.06044 51005.0 149.076004 12386.0 159.060455 122791.0 161.075989 45792.0 173.076111 63384.0 175.055405 42787.0 187.091446 68451.0 189.107605 22425.0 199.294693 2957.0 203.104645 3632.0 207.118027 18766.0 215.122971 708414.0 218.06105 53960.0 220.132538 13677.0 230.116699 21920.0 232.149582 5363.0 233.133148 118958.0 233.157806 5716.0 241.235413 24319.0 248.102249 4023.0 248.126251 23848.0 326.064728 5220.0 326.154663 1453323.0 344.165161 1541207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107799 PEPMASS=366.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-fluorophenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-furyl ketone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccco1)N1CCC2(O)CCCCC2C1c1ccc(F)cc1 INCHI=InChI=1S/C20H22FNO3/c21-15-8-6-14(7-9-15)18-16-4-1-2-10-20(16,24)11-12-22(18)19(23)17-5-3-13-25-17/h3,5-9,13,16,18,24H,1-2,4,10-12H2 INCHIAUX=UZUAFNVLJJODHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107799 SCANS=5365 58.788349 2588.0 66.751923 2854.0 104.298576 3915.0 114.29953 2717.0 140.025818 6389.0 211.063416 48075.0 346.143951 3642.0 366.14743 3717104.0 367.970673 4302.0 384.157776 38055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107800 PEPMASS=123.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1cccnc1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107800 SCANS=5366 51.319191 178887.0 51.364288 160579.0 60.164452 196403.0 78.034317 1036759.0 79.042068 255411.0 80.050087 21420318.0 89.508598 192430.0 92.373367 187464.0 92.379219 204117.0 96.044907 5286084.0 106.029343 1493985.0 123.055511 158004240.0 124.039528 2042802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107801 PEPMASS=123.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1cccnc1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107801 SCANS=5367 50.41293 52061.0 54.134861 42407.0 68.141533 51511.0 78.034554 63166.0 79.042282 51630.0 80.050087 4837245.0 82.732697 53609.0 89.957268 50498.0 92.371902 59067.0 92.827652 46243.0 95.349091 52257.0 96.044853 1290189.0 96.899193 46164.0 106.028976 409026.0 106.765579 52209.0 118.646896 68044.0 120.363091 49915.0 123.055489 37360668.0 124.039612 400214.0 201.365036 46526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107802 PEPMASS=348.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-8-oxo-4-(4-quinolyl)-4H-pyrano[3,2-b]pyran-3-carboni trile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccnc2ccccc12 INCHI=InChI=1S/C19H13N3O4/c20-8-13-16(12-5-6-22-14-4-2-1-3-11(12)14)18-17(26-19(13)21)15(24)7-10(9-23)25-18/h1-7,16,23H,9,21H2 INCHIAUX=MPIYQRSUKPUUFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107802 SCANS=5368 51.037251 3460.0 67.018066 28672.0 74.798027 3175.0 83.196007 3121.0 98.275948 3969.0 104.278343 3322.0 129.058548 4711.0 130.065033 1920405.0 133.052109 21960.0 135.018646 21546.0 136.203583 4206.0 143.073013 3757.0 161.046616 3271.0 168.067917 142314.0 168.513458 3134.0 169.075729 100947.0 173.033951 59720.0 184.787018 3580.0 190.219177 3371.0 201.02919 241321.0 206.069824 3256.0 219.039658 1133934.0 220.086853 21655.0 234.065582 5428.0 241.931686 3163.0 248.080643 28991.0 266.079468 6521.0 274.09726 12548.0 283.083405 15451.0 302.091766 15016.0 303.073944 4847.0 321.086456 17482.0 330.085724 62105.0 331.070496 15126.0 347.091766 5088.0 348.097107 7569997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107803 PEPMASS=346.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-8-oxo-4-(4-quinolyl)-4H-pyrano[3,2-b]pyran-3-carboni trile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccnc2ccccc12 INCHI=InChI=1S/C19H13N3O4/c20-8-13-16(12-5-6-22-14-4-2-1-3-11(12)14)18-17(26-19(13)21)15(24)7-10(9-23)25-18/h1-7,16,23H,9,21H2 INCHIAUX=MPIYQRSUKPUUFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107803 SCANS=5369 51.91687 2198.0 65.014107 1628835.0 67.659576 2326.0 68.013687 15474.0 80.013863 4015.0 94.029533 3594.0 95.01355 20647.0 99.008873 3479.0 108.009163 24231.0 122.02494 19851.0 136.218018 2822.0 154.065811 5094.0 182.0616 3903.0 186.171753 2599.0 218.072327 33795.0 223.050751 28068.0 234.06813 3075.0 237.067352 26218.0 238.050995 48185.0 245.054947 3911.0 246.066467 15668.0 248.081345 3698.0 260.083435 5215.0 263.047516 4955.0 265.061188 33587.0 272.082642 3305.0 275.085449 3792.0 280.06076 6116.0 288.079376 3581.0 301.064423 3476.0 302.092529 10165.0 303.076508 4868.0 319.07254 325594.0 328.073334 23089.0 346.082916 141265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107804 PEPMASS=408.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-phenylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H25NO5/c1-27-21-15-18(16-22(28-2)23(21)29-3)24(26)25-13-14-30-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,25,26) INCHIAUX=RLHSBYZNSQPGCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107804 SCANS=5370 53.038979 4640.0 57.63905 3300.0 62.651508 3397.0 65.039108 3454.0 69.840782 4030.0 77.205238 4254.0 79.054413 38277.0 81.033653 6314.0 81.069946 22420.0 82.398003 4562.0 94.041237 4864.0 109.064583 24027.0 111.080132 8270.0 113.022774 19184.0 115.366943 3328.0 122.036209 24822.0 124.051826 35911.0 128.0466 33760.0 139.075119 99724.0 141.018585 32112.0 143.070145 5440.0 151.038361 6963.0 152.046417 123237.0 154.062195 4217.0 156.041061 61582.0 166.061691 4418.0 167.070663 5131.0 169.085922 6522.0 180.041168 5645.0 180.07872 4490.0 181.085358 17264.0 182.096344 7541.0 184.036102 3950.0 185.080612 16722.0 192.064941 112830.0 192.082352 6666.0 193.087875 18613.0 194.079544 6698.0 194.096451 33843.0 195.064835 8573352.0 196.075653 4585.0 196.111328 7570.0 204.065445 5283.0 205.072479 25691.0 208.056931 24814.0 208.076233 16781.0 209.479233 5799.0 220.07402 4064.0 222.069077 5315.0 222.092896 95638.0 223.083237 19626.0 238.106781 1848847.0 240.10025 17729.0 295.181 3473.0 326.117981 4691.0 340.134308 13744.0 342.111389 15827.0 372.154266 13377.0 390.168976 103438.0 408.179413 2036752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107805 PEPMASS=430.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-phenylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H25NO5/c1-27-21-15-18(16-22(28-2)23(21)29-3)24(26)25-13-14-30-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,25,26) INCHIAUX=RLHSBYZNSQPGCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107805 SCANS=5371 134.528839 2769.0 147.697617 2738.0 181.412018 3040.0 196.047211 3910.0 226.951492 4205.0 238.106079 38881.0 246.073929 3891.0 260.089417 5721.0 299.770111 2982.0 332.501465 2800.0 415.14151 7086.0 430.161438 6803587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107806 PEPMASS=442.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-phenylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H25NO5/c1-27-21-15-18(16-22(28-2)23(21)29-3)24(26)25-13-14-30-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,25,26) INCHIAUX=RLHSBYZNSQPGCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107806 SCANS=5372 50.26582 2427.0 60.134628 2250.0 68.820839 2605.0 70.839943 2326.0 104.326172 2724.0 185.455765 2188.0 188.639664 2322.0 218.274384 2753.0 220.705719 2972.0 318.430817 2595.0 396.427704 2517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107807 PEPMASS=452.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-phenylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H25NO5/c1-27-21-15-18(16-22(28-2)23(21)29-3)24(26)25-13-14-30-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,25,26) INCHIAUX=RLHSBYZNSQPGCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107807 SCANS=5373 66.925751 2148.0 73.017632 2236.0 82.429337 3452.0 84.751961 2192.0 112.985603 29711.0 116.0355 2505.0 132.65065 2359.0 136.263519 3486.0 136.740051 2222.0 169.065445 16711.0 180.972229 3594.0 191.011658 2961.0 248.960022 13675.0 293.615051 2541.0 316.947479 11560.0 451.986084 10389.0 746.705627 2850.0 782.61554 2695.0 887.776978 2532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107808 PEPMASS=398.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-14-8-6-5-7-12(14)18-22-13(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=RGMGYJSGTCRQPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107808 SCANS=5374 91.054077 13025.0 96.044327 14354.0 97.66996 2974.0 100.061363 3114.0 107.049179 6527.0 108.10466 3448.0 118.648453 3981.0 120.044724 12998.0 122.059967 14759.0 124.314423 3213.0 129.069412 4384.0 131.049088 2659644.0 145.064697 16255.0 146.874115 3257.0 147.079865 14583.0 151.38707 3312.0 157.064682 4475.0 172.075378 21149.0 173.059647 33225.0 173.08313 19555.0 174.055496 4706.0 174.091187 52707.0 188.070099 4763.0 198.091614 18907.0 208.601562 14231.0 216.101715 4205742.0 348.09903 3229.0 398.127411 1526492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107809 PEPMASS=420.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-14-8-6-5-7-12(14)18-22-13(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=RGMGYJSGTCRQPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107809 SCANS=5375 51.534389 3129.0 66.742363 3062.0 70.640373 2694.0 83.434402 3128.0 92.375923 3001.0 103.054657 3255.0 105.652313 3210.0 116.363541 2764.0 117.181557 3232.0 121.065231 2849.0 131.049072 1114802.0 135.886398 3133.0 147.08046 4367.0 172.07515 6442.0 173.059692 15622.0 173.082443 3267.0 174.091309 18317.0 198.090561 7510.0 204.007584 47660.0 205.01532 252816.0 210.052139 100002.0 215.417526 3407.0 216.101685 333545.0 264.711365 3280.0 271.079987 3565.0 345.837006 3113.0 391.069977 134042.0 392.078613 28645.0 395.435852 3899.0 414.482971 3614.0 420.109192 4343090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107810 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-14-8-6-5-7-12(14)18-22-13(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=RGMGYJSGTCRQPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107810 SCANS=5376 57.161949 2240.0 59.959808 2283.0 61.538769 2407.0 66.74839 3407.0 84.806763 2425.0 96.047279 3093.0 104.292763 3026.0 130.023209 2861.0 136.223083 2993.0 146.033966 2494.0 149.046509 23093.0 149.265884 2210.0 155.384262 2573.0 179.003769 5401.0 180.011124 907175.0 181.018616 56386.0 191.003281 2428.0 191.945831 11669.0 209.049957 10156.0 219.085724 2330.0 233.566727 2757.0 396.11322 196607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107811 PEPMASS=199.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=12-Hydroxydodecanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCO INCHI=InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) INCHIAUX=ZDHCZVWCTKTBRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107811 SCANS=5377 55.054939 4546396.0 57.03421 719014.0 57.07058 4171831.0 59.049599 267047.0 67.054993 1727701.0 67.058197 178335.0 69.070503 6486311.0 71.049812 1521301.0 71.086113 2989885.0 73.065468 760211.0 77.462013 177706.0 79.054657 1080971.0 81.070503 7596028.0 83.049606 742914.0 83.086067 11955946.0 83.091713 394550.0 85.065498 1880403.0 85.10173 1962803.0 93.070389 3343433.0 95.086014 4581964.0 97.065247 4225468.0 97.101601 8373831.0 99.080704 874195.0 101.059822 770204.0 104.322777 196541.0 107.085793 6032859.0 109.101471 2135178.0 111.08062 3056370.0 111.117233 348020.0 113.096672 417859.0 115.075447 1086927.0 115.112167 278013.0 121.101433 4333095.0 123.116562 1636214.0 125.096123 3306064.0 129.091095 908795.0 135.116592 2002475.0 137.132965 312768.0 139.111938 1258564.0 139.148056 1228008.0 143.106247 338737.0 163.14798 18210530.0 181.158554 7247852.0 199.168503 445420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107812 PEPMASS=215.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=12-Hydroxydodecanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCO INCHI=InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) INCHIAUX=ZDHCZVWCTKTBRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107812 SCANS=5378 53.986519 88172.0 60.553768 108493.0 64.529922 96283.0 72.325233 123949.0 82.38208 107506.0 104.317146 136944.0 169.159973 2451447.0 197.155334 1160913.0 213.149384 497607.0 215.165436 116820568.0 225.152893 108430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107813 PEPMASS=217.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=12-Hydroxydodecanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCO INCHI=InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) INCHIAUX=ZDHCZVWCTKTBRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107813 SCANS=5379 55.05497 17643.0 58.877651 9151.0 59.380878 10884.0 66.432968 8196.0 66.763367 14780.0 67.055122 11586.0 69.070541 58452.0 71.08596 15777.0 79.029373 9301.0 81.070213 36305.0 83.08606 48919.0 92.407417 9147.0 93.070297 14499.0 94.138046 10067.0 95.085922 15320.0 97.064819 12002.0 97.101593 48003.0 103.851921 10054.0 107.085869 24522.0 115.074677 9261.0 121.101662 21919.0 123.117737 11586.0 125.096123 38446.0 158.024796 10531.0 163.148071 121811.0 181.158264 38270.0 203.231171 9469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107814 PEPMASS=317.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzimidazole-2-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)13-19(24)22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=LPRNUUPBTWJJNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107814 SCANS=5380 52.573639 2856.0 68.937767 3086.0 82.403412 3795.0 87.745064 3381.0 92.384087 3702.0 105.069763 25237.0 115.054413 19762.0 117.057159 13061.0 117.069557 51620.0 119.085472 7343.0 124.279037 3360.0 129.069794 49206.0 130.065155 171118.0 130.076279 7105.0 130.581741 3415.0 131.073059 7618.0 132.080688 2983335.0 144.080261 6598.0 146.096298 1194905.0 174.091202 818440.0 186.066467 4356.0 201.076111 7062.0 215.117554 16241.0 248.574631 3722.0 317.139099 6832060.0 318.603699 5516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107815 PEPMASS=339.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzimidazole-2-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)13-19(24)22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=LPRNUUPBTWJJNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107815 SCANS=5381 51.229069 2689.0 51.741299 2393.0 55.53117 2606.0 57.004391 2631.0 57.410839 2350.0 57.777119 2447.0 62.743809 2426.0 91.730499 2978.0 136.211868 2623.0 152.920227 2321.0 163.712296 2277.0 339.120911 1546870.0 357.132477 4127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107816 PEPMASS=351.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzimidazole-2-carbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)13-19(24)22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=LPRNUUPBTWJJNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107816 SCANS=5382 60.710678 1974.0 62.651039 2104.0 73.970757 2369.0 82.692734 1913.0 104.308456 2671.0 179.747803 2077.0 201.246979 2305.0 213.454163 2871.0 220.677185 2537.0 242.985825 10827.0 244.983688 4559.0 262.9935 3343.0 266.986023 3982.0 282.981049 2920.0 286.989441 2880.0 310.977692 12026.0 330.9823 21402.0 343.478577 2511.0 350.988098 121547.0 562.248352 2543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107817 PEPMASS=361.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzimidazole-2-carbonitrile CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)13-19(24)22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=LPRNUUPBTWJJNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107817 SCANS=5383 56.607811 2184.0 61.430641 2269.0 73.967194 2485.0 82.413383 2892.0 83.472878 2608.0 101.535072 2369.0 107.196182 2534.0 112.985603 3266.0 118.678886 3044.0 254.985367 3488.0 258.366852 2566.0 274.975494 4197.0 340.983887 5079.0 360.985779 35294.0 531.504517 2418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107818 PEPMASS=494.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-6-ethoxychromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)c2c1 INCHI=InChI=1S/C27H28ClN3O4/c1-3-33-22-8-9-25-23(15-22)20(14-26(32)35-25)16-30-10-12-31(13-11-30)17-24-18(2)34-27(29-24)19-4-6-21(28)7-5-19/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=BNIQFAPHTLCOKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107818 SCANS=5384 54.904549 26568.0 56.049931 11576.0 69.033913 618838.0 70.06575 8060.0 76.072708 11711.0 76.07756 12074.0 83.055222 7487.0 83.060623 195881.0 84.068459 128533.0 85.076309 109981.0 86.084007 25903.0 87.091438 13177.0 97.075996 92986.0 99.091667 44124.0 104.276291 5765.0 111.000023 11128.0 111.080109 7163.0 135.090866 6009.0 137.015045 13010.0 138.010529 3162954.0 138.994598 70384.0 147.044785 6914.0 149.059128 6501.0 150.214752 6433.0 156.020691 10492.0 175.075027 71327.0 179.036453 8662.0 189.090851 8387.0 191.071198 38190.0 203.069992 57278.0 205.085907 31662.0 205.276001 40049.0 206.036713 27095868.0 206.8013 37907.0 208.05249 74373.0 244.097107 11036.0 246.112869 80889.0 247.063354 72878.0 258.113037 8013.0 260.125977 13203.0 266.094635 49325.0 271.145569 6878.0 287.138763 245786.0 288.146332 32936.0 289.154358 3426907.0 301.15332 38072.0 357.179016 29190.0 380.1026 8392.0 408.100037 146620.0 491.288055 6999.0 491.362701 27786.0 494.183746 19031884.0 497.028229 29142.0 497.107086 10464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107819 PEPMASS=516.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-6-ethoxychromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)c2c1 INCHI=InChI=1S/C27H28ClN3O4/c1-3-33-22-8-9-25-23(15-22)20(14-26(32)35-25)16-30-10-12-31(13-11-30)17-24-18(2)34-27(29-24)19-4-6-21(28)7-5-19/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=BNIQFAPHTLCOKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107819 SCANS=5385 51.315479 2757.0 52.52993 3095.0 56.020451 2560.0 82.398659 3818.0 236.579208 3249.0 516.166321 3247394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107820 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-3-Phenyllactic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccccc1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107820 SCANS=5386 54.37574 2059.0 55.269169 2130.0 72.992767 192193.0 82.413857 1844.0 96.960327 3115.0 103.055351 4822.0 117.930382 2312.0 118.678833 1954.0 119.050201 222051.0 121.029449 9617.0 136.932373 44338.0 147.045273 1135190.0 164.895264 28536.0 164.926971 5027.0 165.05574 523062.0 166.543533 2427.0 168.985275 2496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107821 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-3-Phenyllactic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccccc1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107821 SCANS=5387 72.992889 192504.0 85.986443 2245.0 96.960381 20486.0 96.969582 12846.0 97.247833 2357.0 103.055481 10560.0 108.937569 3510.0 119.050331 235920.0 121.029694 3447.0 136.932556 156397.0 147.045395 1101025.0 164.89537 10149.0 164.927505 14109.0 165.055939 433333.0 183.912949 4481.0 206.842636 2268.0 232.462738 2588.0 309.011505 2592.0 319.795898 2569.0 324.745514 2299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107822 PEPMASS=331.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-3-Phenyllactic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccccc1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107822 SCANS=5388 55.171532 2597.0 69.801132 2256.0 72.256973 2285.0 72.992599 3803.0 73.968292 2681.0 75.295639 2061.0 78.206673 2035.0 84.664223 2318.0 90.897858 2124.0 92.400269 2734.0 99.752319 2510.0 104.310516 2816.0 119.050308 5100.0 139.687592 2473.0 147.045197 76694.0 165.055679 389519.0 204.815582 2463.0 243.709427 2348.0 285.001556 2755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107823 PEPMASS=479.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dexamethasone 21-acetate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107823 SCANS=5389 50.986259 2470.0 59.013409 293778.0 73.960541 3209.0 79.801758 3186.0 91.284813 2724.0 101.024727 9532.0 107.075897 2631.0 250.327087 2695.0 274.882141 2994.0 307.134613 13961.0 311.165558 5383.0 325.144348 5474.0 341.176117 2760.0 343.167847 2686.0 345.150879 3110.0 353.17627 83990.0 355.913666 2828.0 361.182465 93074.0 373.179504 19970.0 391.190857 24027.0 403.192383 4890.0 413.19812 23088.0 415.193237 5153.0 433.203461 280130.0 479.208649 105245.0 502.842316 2996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107824 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dexamethasone 21-acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107824 SCANS=5390 54.823021 2447.0 55.05455 3376.0 61.028641 4347.0 67.054352 3976.0 69.033859 4757.0 81.070061 5511.0 93.069748 11113.0 95.048943 5894.0 95.085419 11743.0 96.453667 3045.0 97.064697 4427.0 101.023178 28286.0 105.069572 6778.0 107.085487 36854.0 109.064484 6828.0 109.101028 4716.0 111.976044 2605.0 112.081398 2931.0 115.074654 4088.0 119.085228 11820.0 121.064621 36091.0 121.100838 14809.0 123.080093 11949.0 123.116547 3795.0 131.085068 11973.0 133.064194 6148.0 133.100891 14983.0 135.080383 24963.0 137.096176 6848.0 145.064133 6743.0 145.100754 4120.0 147.080261 152388.0 149.095993 37443.0 151.074707 6434.0 151.111328 13231.0 153.090652 14563.0 156.697037 3020.0 159.080292 41896.0 161.058029 3451.0 161.095932 43584.0 161.473007 2808.0 162.804672 2732.0 163.073578 3395.0 163.11142 6248.0 167.106049 12869.0 171.079971 57475.0 173.095627 60716.0 175.111542 3387.0 177.090561 21858.0 179.085907 3361.0 183.080444 6131.0 185.095566 43649.0 187.074951 35834.0 187.111023 18458.0 195.082047 2972.0 195.100983 16929.0 196.087936 4751.0 197.095047 17014.0 199.110626 13673.0 203.104691 4034.0 207.116318 4015.0 209.095612 19300.0 209.131531 5197.0 210.101578 3814.0 211.111298 53248.0 212.118332 4072.0 213.090622 4293.0 213.126205 22050.0 219.116653 4717.0 221.095367 15781.0 222.103226 20838.0 223.111725 32855.0 224.118607 3462.0 225.088867 4072.0 225.127167 33050.0 227.142639 78924.0 234.102371 3151.0 235.112396 48699.0 237.12709 148464.0 239.105637 4519.0 239.141937 33499.0 241.12178 6888.0 248.118439 4825.0 249.127884 22015.0 251.143112 24820.0 253.121857 17993.0 253.15773 31997.0 255.137894 19414.0 259.110901 3107.0 260.116302 3801.0 261.125732 22697.0 262.133575 10530.0 263.11026 4520.0 263.140961 26749.0 265.157257 15545.0 267.137329 16731.0 267.173828 15213.0 273.125671 3505.0 275.142944 22098.0 276.149811 14004.0 277.124207 6986.0 277.157623 50365.0 278.165009 4042.0 279.142731 4873.0 279.174164 41932.0 281.156189 8202.0 281.188904 38457.0 286.134491 14551.0 289.15683 3991.0 291.139954 5983.0 291.173431 120707.0 292.193176 2828.0 293.150513 5156.0 295.132568 8782.0 295.167603 23606.0 301.158112 62943.0 307.167297 17117.0 309.184204 204205.0 319.168671 169214.0 325.178406 4906.0 327.194366 53065.0 337.178833 189651.0 339.174286 4943.0 351.194916 15747.0 355.189514 121617.0 357.183563 5479.0 361.179138 4499.0 373.198822 6158.0 379.189514 43723.0 392.66803 2877.0 397.199768 255973.0 415.210663 147567.0 417.206268 3376.0 423.151825 3338.0 435.153778 4502.0 435.217072 56536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107825 PEPMASS=457.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dexamethasone 21-acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107825 SCANS=5391 53.08839 3270.0 82.384903 4463.0 95.201973 3321.0 146.188919 3828.0 164.189758 3239.0 208.693436 3680.0 208.710861 7653.0 254.769501 3620.0 303.376099 3938.0 377.17038 4358.0 397.182495 5732.0 419.181976 41375.0 422.170776 16481.0 437.192596 445343.0 457.199036 8858354.0 475.210052 479745.0 475.291718 5625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107826 PEPMASS=433.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dexamethasone 21-acetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107826 SCANS=5392 58.124069 3190.0 58.981701 13487.0 59.01342 5997868.0 59.04385 5244.0 59.046551 4293.0 62.257462 3244.0 71.013397 4144.0 73.029137 25270.0 83.148781 3266.0 99.044952 7361.0 101.024338 55654.0 108.248711 3538.0 111.11718 3301.0 121.06588 21200.0 133.066086 13374.0 135.043777 3550.0 149.060547 3778.0 185.417007 3850.0 189.093781 3921.0 191.072113 5904.0 217.088516 4351.0 230.301437 3689.0 241.12413 21165.0 252.054535 3141.0 281.154816 4100.0 291.102905 4656.0 292.111237 65734.0 307.134186 126339.0 307.172974 4930.0 309.150177 5838.0 310.119965 25929.0 311.165497 170821.0 319.133179 6346.0 323.129822 4111.0 323.166809 5542.0 325.144714 113938.0 325.183441 14477.0 327.142365 4508.0 331.171875 14763.0 335.166443 21049.0 337.143768 30918.0 337.58252 3707.0 338.154083 13962.0 339.16037 54787.0 341.174866 33464.0 343.190125 7017.0 345.150574 31974.0 345.191864 4967.0 351.161041 4910.0 353.176208 1650683.0 359.167542 40077.0 361.182465 680697.0 371.188629 17510.0 373.182556 290764.0 377.176422 8180.0 385.179901 5032.0 391.193329 41091.0 393.170868 14364.0 395.188416 7505.0 403.193695 22664.0 413.197052 65470.0 415.192993 15952.0 417.17511 6916.0 433.203583 1391599.0 445.469849 3823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107827 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Andreson CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107827 SCANS=5393 51.127441 221501.0 55.431679 229357.0 69.070557 324921.0 70.123169 252390.0 81.07016 1133484.0 82.403526 346212.0 83.049561 538002.0 93.070183 1762132.0 95.086143 519970.0 97.065063 870467.0 105.069977 2525728.0 107.085297 1717807.0 119.085426 1364472.0 121.064957 5788655.0 121.10112 986921.0 123.080544 526590.0 130.964401 237880.0 131.08548 361754.0 131.760269 225449.0 133.064728 411269.0 133.101196 441271.0 135.080627 2114936.0 135.116791 1310026.0 137.095947 411667.0 139.063568 250111.0 139.075195 1443111.0 143.085648 1078920.0 145.101334 3176203.0 147.080185 1887107.0 149.095779 1071288.0 155.086441 255465.0 157.100601 474993.0 159.080261 904684.0 159.116089 307061.0 161.095825 1275524.0 163.111557 27476364.0 171.080826 344223.0 171.116531 456213.0 173.095718 890576.0 175.112 328786.0 179.106689 384405.0 181.101364 321949.0 183.116653 594697.0 185.095047 400522.0 185.398361 256859.0 187.111908 973422.0 189.091019 470186.0 189.127731 263316.0 195.116669 363787.0 197.133209 264044.0 197.517319 243680.0 199.111725 316321.0 201.126709 390891.0 209.132507 314551.0 210.099411 457750.0 211.111572 273766.0 213.126572 485169.0 221.132004 453709.0 223.111038 379831.0 223.148315 351779.0 225.126205 417753.0 237.127579 382873.0 237.162766 440813.0 239.142548 1580934.0 241.122665 419512.0 241.158127 605907.0 243.173798 395604.0 249.127106 270487.0 255.137405 367157.0 255.17131 556350.0 257.152527 522380.0 258.161591 511178.0 261.161255 242086.0 265.158508 1498941.0 267.141907 301338.0 267.174591 1834533.0 279.17334 597864.0 283.168427 2306483.0 284.177765 568012.0 285.150421 268057.0 285.185242 1206783.0 295.166534 448967.0 297.185608 608717.0 299.163666 2456537.0 300.170837 303108.0 301.179596 2918020.0 303.407654 263050.0 307.170074 836014.0 313.178864 1290637.0 325.178741 1760363.0 343.190369 5334012.0 361.200348 175668032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107828 PEPMASS=395.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andreson CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107828 SCANS=5394 73.963837 41433.0 76.840714 30461.0 77.271187 28404.0 88.245049 28898.0 120.757202 32601.0 146.102753 32320.0 157.995789 36549.0 209.729843 65483.0 299.163818 59005.0 301.180634 155202.0 327.159821 295933.0 329.176422 629603.0 395.162964 7607135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107829 PEPMASS=359.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andreson CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107829 SCANS=5395 53.380169 6025.0 57.034168 54654.0 73.681793 7406.0 73.966591 6333.0 81.034157 7656.0 92.399384 9038.0 107.050102 10190.0 109.065857 146073.0 123.045311 142569.0 123.081757 131185.0 125.051491 8186.0 125.060768 171496.0 135.04483 14015.0 135.081573 78851.0 136.052032 33210.0 137.060837 1052503.0 138.031082 8945.0 147.081451 7864.0 149.060715 83956.0 150.030319 7230.0 151.039352 36847.0 161.096649 15954.0 163.075851 27459.0 168.042786 24485.0 179.107132 47967.0 203.107544 80515.0 205.123383 9288.0 210.908615 7572.0 257.154999 115299.0 259.13385 66071.0 271.13385 78766.0 283.169128 10228.0 284.140137 22078.0 299.165161 493147.0 301.180786 1940684.0 311.165253 536626.0 315.161774 9897.0 317.176422 29496.0 326.152008 76368.0 327.160248 1821127.0 329.175964 5658744.0 341.175507 314700.0 343.153412 9465.0 359.187775 14551.0 361.165802 91360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107830 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-methyl-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-14-8-10-16(11-9-14)26-19-18(20(28)23-13-22-19)24-21(26)29-12-17(27)25(2)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,23,28) INCHIAUX=DPFIIOZOQMDUIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107830 SCANS=5396 73.944 4538.0 77.45089 4095.0 88.883057 3843.0 91.212486 3423.0 99.128166 3684.0 120.080406 9580.0 135.068161 3568.0 148.07515 8423.0 165.848953 4095.0 168.022461 43755.0 186.032623 114434.0 190.03064 6989.0 196.017105 556613.0 208.567276 16455.0 212.081299 115934.0 213.089462 48488.0 215.989868 28883.0 216.060074 5757.0 227.005264 7669.0 230.037506 100749.0 238.082153 5441.0 244.053192 1048194.0 257.04834 315432.0 257.079285 8677.0 259.061401 4484.0 262.064026 79349.0 269.015442 1437567.0 271.064026 3620966.0 284.032837 5377.0 299.058899 12496072.0 406.135925 2253712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107831 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-methyl-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-14-8-10-16(11-9-14)26-19-18(20(28)23-13-22-19)24-21(26)29-12-17(27)25(2)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,23,28) INCHIAUX=DPFIIOZOQMDUIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107831 SCANS=5397 67.030693 3796.0 80.010887 3865.0 82.519699 3275.0 117.468689 3943.0 118.637604 6295.0 150.054703 62600.0 157.953568 4855.0 178.086166 75463.0 202.029297 7963.0 217.0737 3938.0 218.080765 262716.0 245.116653 4902.0 246.111862 6035045.0 249.073868 65733.0 279.030182 153165.0 280.038116 301529.0 281.045898 23678.0 289.069 15897.0 293.047119 47059.0 321.040466 198917.0 364.414246 3750.0 385.506958 3950.0 425.839996 4544.0 428.114655 8603182.0 430.414734 5545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107832 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-methyl-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-14-8-10-16(11-9-14)26-19-18(20(28)23-13-22-19)24-21(26)29-12-17(27)25(2)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,23,28) INCHIAUX=DPFIIOZOQMDUIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107832 SCANS=5398 50.48341 2968.0 57.9753 39545.0 63.360641 3364.0 65.013863 10730.0 65.997772 10618.0 66.75312 2980.0 74.786293 3231.0 92.025513 21911.0 106.068237 3290.0 121.753754 2709.0 128.615082 2914.0 147.652878 3167.0 155.061569 178536.0 197.05899 18238.0 198.06665 10823.0 209.939682 5259.0 225.078186 479113.0 225.998672 81000.0 236.069839 30828.0 237.0784 6244.0 255.034378 47258.0 256.04245 706437.0 264.064331 29768.0 269.050293 153735.0 270.058899 3481.0 297.045044 631358.0 343.046356 2795.0 347.097321 4727.0 361.114075 13904.0 404.119385 706546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107833 PEPMASS=177.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3E)-4-(4-methoxyphenyl)but-3-en-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(C)=O)cc1 INCHI=InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+ INCHIAUX=WRRZKDVBPZBNJN-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107833 SCANS=5399 65.369797 2371.0 69.033829 12464.0 70.986656 2595.0 82.389526 2598.0 91.054466 5385.0 97.561996 2709.0 103.054207 15777.0 105.069427 4066.0 107.04895 16724.0 115.054062 5797.0 116.061783 4108.0 117.069656 6233.0 119.08551 3330.0 119.522774 3761.0 120.056778 15738.0 121.064774 61006.0 128.061569 14940.0 128.950439 13153.0 129.069748 37342.0 131.085648 10926.0 135.04361 3118.0 135.080215 74024.0 135.926056 13172.0 135.945419 2740.0 136.197571 3409.0 142.525101 4626.0 144.056839 244908.0 145.064667 22631.0 146.073074 4126.0 146.961166 5322.0 147.080246 36306.0 149.0112 4650.0 149.095779 64551.0 153.32901 2732.0 153.936356 28581.0 154.033783 6378.0 155.060455 3979.0 157.075867 12527.0 159.080231 1278350.0 161.058258 3046.0 162.067123 16877.0 165.878525 3213.0 177.090759 3465091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107834 PEPMASS=159.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3E)-4-(4-methoxyphenyl)but-3-en-2-one CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(C)=O)cc1 INCHI=InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+ INCHIAUX=WRRZKDVBPZBNJN-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107834 SCANS=5400 55.934841 116511.0 57.034149 11350.0 60.91711 2079.0 65.405724 2556.0 67.032921 2129.0 68.70005 2451.0 69.112556 2216.0 70.958382 13098.0 71.376633 2176.0 71.929443 2934.0 72.044838 14640.0 72.081123 3747.0 72.937523 11962.0 73.946007 3280.0 75.204567 2484.0 76.928253 11988.0 76.933456 11870.0 88.968391 26835.0 89.939934 5195.0 90.947693 27316.0 90.97673 15677.0 91.05452 5830.0 94.943581 3086.0 103.054176 37729.0 105.934898 13698.0 106.992233 2457.0 107.950371 28370.0 111.984192 3505.0 113.963928 4717.0 114.054527 5253.0 115.054413 5401.0 116.062103 16106.0 117.934776 5713.0 117.959557 86741.0 118.644287 3388.0 123.944656 3849.0 125.002441 3569.0 125.960793 28378.0 127.054893 2375.0 128.061844 52320.0 128.950577 144844.0 129.069748 84051.0 131.048691 2723.0 131.085312 13147.0 135.94519 88113.0 135.969818 27732.0 136.194229 2951.0 143.04808 2424.0 144.056854 573710.0 145.064514 30370.0 146.961044 77799.0 147.080215 65931.0 148.976868 4335.0 153.955704 54094.0 155.060089 25543.0 157.075607 27864.0 158.072479 3079.0 158.961151 13628.0 158.98616 11255.0 159.080276 1420393.0 169.97728 20738.0 176.971786 2869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107835 PEPMASS=327.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(methylethyl)phenyl (2E)-3-(2,4-dimethoxyphenyl)prop-2-enoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Oc2ccc(C(C)C)cc2)c(OC)c1 INCHI=InChI=1S/C20H22O4/c1-14(2)15-5-9-17(10-6-15)24-20(21)12-8-16-7-11-18(22-3)13-19(16)23-4/h5-14H,1-4H3/b12-8+ INCHIAUX=IJEFZWYCCMROKK-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107835 SCANS=5401 50.997871 20974.0 52.964378 21399.0 59.358761 25013.0 62.638908 19075.0 65.482826 19461.0 83.280952 21968.0 91.053703 30115.0 92.369911 28105.0 103.054062 140102.0 104.27549 25521.0 105.069679 303883.0 107.048576 41519.0 118.640793 23675.0 120.0569 31014.0 131.049606 24987.0 132.057266 32245.0 133.028137 100238.0 135.080322 1103945.0 136.282043 27578.0 137.059586 307992.0 148.051758 1368268.0 161.058762 26224.0 163.075546 446533.0 176.0466 5718408.0 191.070053 96289232.0 208.886948 54034.0 208.907272 31401.0 285.148743 36880.0 292.694122 25163.0 327.158447 673005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107836 PEPMASS=349.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(methylethyl)phenyl (2E)-3-(2,4-dimethoxyphenyl)prop-2-enoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Oc2ccc(C(C)C)cc2)c(OC)c1 INCHI=InChI=1S/C20H22O4/c1-14(2)15-5-9-17(10-6-15)24-20(21)12-8-16-7-11-18(22-3)13-19(16)23-4/h5-14H,1-4H3/b12-8+ INCHIAUX=IJEFZWYCCMROKK-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107836 SCANS=5402 51.3792 2103.0 63.94133 2111.0 65.06884 2009.0 81.481506 2457.0 105.95433 2338.0 118.644569 2599.0 200.385071 2747.0 210.416885 2412.0 213.051651 4144.0 349.14035 885816.0 349.274323 20973.0 367.150116 5383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107837 PEPMASS=413.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-adamantanyl-1-(2-hydroxyethyl)-7,9-dimethyl-5,7,9-trihydro-4H-1,2,4-triazino [4,3-h]purine-6,8-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3CCO)n(C)c1=O INCHI=InChI=1S/C21H28N6O3/c1-24-17-16(18(29)25(2)20(24)30)26-11-15(23-27(3-4-28)19(26)22-17)21-8-12-5-13(9-21)7-14(6-12)10-21/h12-14,28H,3-11H2,1-2H3 INCHIAUX=GQAXLRYUMUNPLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107837 SCANS=5403 56.04982 3135.0 86.875168 3203.0 92.379913 3039.0 99.055237 43227.0 118.651314 2961.0 126.066101 3742.0 135.116684 190130.0 135.128403 6037.0 136.209793 3202.0 141.065765 12702.0 144.080917 6066.0 150.066116 13308.0 158.096634 28319.0 165.076813 17691.0 167.092529 5864.0 168.076599 42794.0 169.784821 3360.0 177.076889 46342.0 178.059357 3997.0 195.087372 55628.0 208.082962 24804.0 209.068848 7430.0 209.090195 86990.0 211.082214 96469.0 222.098267 138833.0 225.098648 5485.0 234.098175 425183.0 235.081787 61720.0 242.164978 34264.0 252.108673 1611374.0 270.159943 4525.0 278.292694 3096.0 327.180695 206331.0 327.224182 7801.0 345.156464 25448.0 349.063171 12361.0 385.150024 5754.0 413.073608 66156.0 413.228821 3714259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107838 PEPMASS=435.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-adamantanyl-1-(2-hydroxyethyl)-7,9-dimethyl-5,7,9-trihydro-4H-1,2,4-triazino [4,3-h]purine-6,8-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3CCO)n(C)c1=O INCHI=InChI=1S/C21H28N6O3/c1-24-17-16(18(29)25(2)20(24)30)26-11-15(23-27(3-4-28)19(26)22-17)21-8-12-5-13(9-21)7-14(6-12)10-21/h12-14,28H,3-11H2,1-2H3 INCHIAUX=GQAXLRYUMUNPLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107838 SCANS=5404 51.804489 2687.0 76.087372 2924.0 91.561119 3358.0 109.037109 4139.0 113.106873 19095.0 121.147713 2993.0 139.924789 2920.0 215.053619 184582.0 274.090363 92602.0 304.461395 3149.0 327.180237 6904.0 349.163025 257150.0 350.170563 167271.0 351.62149 3034.0 390.18689 4162.0 434.206024 3665.0 435.211029 4750340.0 437.571381 4399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107839 PEPMASS=457.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-adamantanyl-1-(2-hydroxyethyl)-7,9-dimethyl-5,7,9-trihydro-4H-1,2,4-triazino [4,3-h]purine-6,8-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3CCO)n(C)c1=O INCHI=InChI=1S/C21H28N6O3/c1-24-17-16(18(29)25(2)20(24)30)26-11-15(23-27(3-4-28)19(26)22-17)21-8-12-5-13(9-21)7-14(6-12)10-21/h12-14,28H,3-11H2,1-2H3 INCHIAUX=GQAXLRYUMUNPLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107839 SCANS=5405 66.753632 2519.0 72.990639 2498.0 85.046837 2683.0 85.861839 2444.0 97.868431 2643.0 116.403557 2701.0 153.07962 2447.0 157.996078 3662.0 164.388229 2579.0 174.955368 2851.0 250.094345 9880.0 266.988464 2628.0 304.53894 2465.0 370.983917 2499.0 392.975647 22394.0 411.214844 15642.0 416.976929 3290.0 436.975525 5694.0 456.981598 31523.0 457.217407 29141.0 491.036163 2601.0 502.940704 2633.0 828.667542 2890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107840 PEPMASS=478.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C23H28BrNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=YZQDTLNDMAXRBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107840 SCANS=5406 50.388161 2857.0 107.97953 3410.0 161.083893 9507.0 188.070938 40576.0 206.080994 3030135.0 276.159027 6110524.0 283.703308 4129.0 295.775696 3520.0 310.105438 4391.0 375.009308 5261.0 376.29776 3940.0 390.032806 113276.0 478.121033 204966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107841 PEPMASS=476.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C23H28BrNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=YZQDTLNDMAXRBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107841 SCANS=5407 55.16687 2705.0 55.368759 3006.0 58.749371 3509.0 66.75042 3380.0 77.05365 2628.0 78.918633 400471.0 82.406143 2803.0 120.109207 2536.0 136.222595 3093.0 158.060211 3299.0 160.07695 5979.0 185.931992 406388.0 200.95546 136350.0 203.058655 18776.0 209.578445 5268.0 235.048935 6268.0 254.684631 2811.0 274.144806 138440.0 293.069885 3288.0 388.018829 5705.0 476.107788 1245922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107842 PEPMASS=500.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C23H28BrNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=YZQDTLNDMAXRBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107842 SCANS=5408 56.019939 2826.0 72.838821 2907.0 118.570862 3259.0 213.611694 2808.0 277.507507 2723.0 459.154114 14957.0 500.103943 2746952.0 518.116028 16736.0 527.939453 3452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107843 PEPMASS=522.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C23H28BrNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=YZQDTLNDMAXRBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107843 SCANS=5409 78.918449 24109.0 88.62648 2304.0 89.383492 2494.0 112.97834 2521.0 112.985619 20572.0 144.661667 2713.0 185.931946 38618.0 200.955765 4816.0 248.959503 2964.0 249.965179 5284.0 274.144073 26316.0 385.939087 3790.0 437.572723 2651.0 476.108063 246151.0 521.993958 2543.0 524.611023 2695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107844 PEPMASS=430.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-(2-chlorophenyl)-3-[(6-methoxy-2-oxochromen-3-yl)carbonylamino]propano ate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CC(N=C(O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1Cl INCHI=InChI=1S/C22H20ClNO6/c1-3-29-20(25)12-18(15-6-4-5-7-17(15)23)24-21(26)16-11-13-10-14(28-2)8-9-19(13)30-22(16)27/h4-11,18H,3,12H2,1-2H3,(H,24,26) INCHIAUX=IQQCKAZHPZJGRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107844 SCANS=5410 52.81929 2919.0 56.247898 3212.0 77.039322 3275.0 82.737328 3214.0 92.947899 3566.0 102.128242 3009.0 103.054314 21268.0 113.015373 30637.0 113.023033 3136.0 118.672127 3209.0 125.015228 31397.0 133.633469 3905.0 137.015411 20432.0 139.030884 113235.0 141.010223 722449.0 165.010086 153037.0 167.025833 4649.0 167.062698 5684.0 169.041519 1908122.0 183.021164 13726.0 202.050369 3457.0 203.033356 91142.0 211.051376 27074.0 220.060471 2196965.0 221.044449 2500911.0 229.062561 6172.0 267.37381 3745.0 338.436096 3618.0 342.052521 1313553.0 384.062927 653037.0 430.104767 1262098.0 442.43222 3378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107845 PEPMASS=452.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-(2-chlorophenyl)-3-[(6-methoxy-2-oxochromen-3-yl)carbonylamino]propano ate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CC(N=C(O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1Cl INCHI=InChI=1S/C22H20ClNO6/c1-3-29-20(25)12-18(15-6-4-5-7-17(15)23)24-21(26)16-11-13-10-14(28-2)8-9-19(13)30-22(16)27/h4-11,18H,3,12H2,1-2H3,(H,24,26) INCHIAUX=IQQCKAZHPZJGRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107845 SCANS=5411 73.962982 2617.0 104.303429 3096.0 216.345352 3802.0 283.438507 3014.0 337.03833 2971.0 354.112427 3089.0 381.354919 2913.0 437.067535 3566.0 452.087036 3719267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107846 PEPMASS=292.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-2-(trichloromethyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1 INCHI=InChI=1S/C11H7Cl3O3/c1-16-6-2-3-9-7(4-6)8(15)5-10(17-9)11(12,13)14/h2-5H,1H3 INCHIAUX=MBMVBGLILKKHSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107846 SCANS=5412 50.895161 2833.0 80.408379 3360.0 82.398201 3283.0 91.476608 3532.0 104.283531 3479.0 107.048897 3849.0 115.230186 3026.0 118.653603 3362.0 127.019096 3285.0 130.065063 122611.0 131.06868 17112.0 131.731216 3730.0 148.051697 4780.0 169.989182 4171.0 171.091736 19723.0 195.021042 7376.0 200.98616 4204.0 214.981094 15495.0 215.095016 3949.0 217.995667 3719.0 220.062347 4686.0 221.73645 3789.0 228.981461 287950.0 229.990143 6898.0 236.963593 4252.0 238.072083 5186.0 241.009552 4879.0 242.960083 14246.0 246.989487 5699.0 251.501205 3990.0 251.998825 22549.0 256.976196 14455.0 257.984253 3336321.0 260.506775 19343.0 261.004028 33101.0 264.957733 18810.0 272.014709 3893.0 272.513092 19139.0 273.013367 5241.0 292.953003 7578082.0 293.125275 48742.0 331.923584 14639.0 333.978333 14668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107847 PEPMASS=383.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylene}-3-oxobenzo[b]furan-5 -carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCC(C)C)c(OC)c1)O2 INCHI=InChI=1S/C22H22O6/c1-13(2)12-27-18-7-5-14(9-19(18)25-3)10-20-21(23)16-11-15(22(24)26-4)6-8-17(16)28-20/h5-11,13H,12H2,1-4H3/b20-10- INCHIAUX=FQTGLAHXUFXARQ-JMIUGGIZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107847 SCANS=5413 57.070351 90108.0 60.612011 5772.0 81.842888 4659.0 88.360443 11155.0 88.366348 11244.0 91.054077 7372.0 95.049294 10294.0 101.206146 5558.0 103.05426 6249.0 104.292633 6987.0 105.069809 5169.0 107.048988 10328.0 121.028427 8112.0 121.064621 22004.0 123.043953 244242.0 131.049164 10542.0 134.036133 344899.0 135.044205 30730.0 136.221359 4621.0 137.022537 11322.0 147.00708 6836.0 148.051575 10240.0 149.059814 68887.0 151.038589 12039.0 152.062119 8503.0 161.022568 5294.0 165.018188 160594.0 165.053986 8792.0 165.069229 10140.0 166.077652 8215.0 167.085175 56273.0 175.039078 90136.0 178.077301 28329.0 179.033707 1257241.0 179.083878 61515.0 180.056015 4807.0 189.054459 24419.0 191.034363 10944.0 192.056503 34231.0 193.065094 19074.0 194.071854 18789.0 195.080353 81460.0 197.042953 7700.0 205.049286 405823.0 208.051147 10425.0 211.075409 7639.0 212.046036 5323.0 217.051132 5031.0 218.056854 125895.0 219.042862 10523.0 219.064789 7353.0 220.052963 5160.0 221.059265 22210.0 222.067123 23859.0 223.075256 145125.0 224.045349 8284.0 225.054153 11423.0 226.061539 5218.0 227.106644 33462.0 235.037216 19996.0 235.062195 5662.0 236.046143 80061.0 237.054871 9995.0 239.069946 132358.0 240.077942 81289.0 249.055038 40547.0 250.062332 10152.0 251.070267 120230.0 252.040894 27816.0 253.04892 36394.0 255.066162 39480.0 256.072266 40086.0 257.079468 7956.0 263.033691 70440.0 263.066528 9100.0 265.048645 8685.0 266.057007 33657.0 267.064728 1707048.0 268.071747 76138.0 271.09613 61200.0 280.036407 97163.0 281.043823 38090.0 281.080078 82158.0 283.061432 8464.0 283.095947 19171.0 283.994019 6303.0 284.030853 150213.0 284.067169 109087.0 285.076813 7955.0 294.052277 33122.0 295.05954 2174713.0 296.065582 23299.0 297.074829 29522.0 298.046295 166058.0 298.079803 6549.0 299.090912 95378.0 309.075378 111409.0 310.077789 22433.0 311.054291 277508.0 312.062286 2884087.0 313.069672 75137.0 316.0578 10109.0 324.133881 34214.0 325.06842 8477.0 325.528503 5807.0 325.566559 14998.0 326.075928 102094.0 327.085724 20327286.0 328.618805 7627.0 328.65683 6285.0 336.895447 5450.0 341.100739 89434.0 381.225372 17513.0 383.148254 19406232.0 385.092804 9254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107848 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylene}-3-oxobenzo[b]furan-5 -carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCC(C)C)c(OC)c1)O2 INCHI=InChI=1S/C22H22O6/c1-13(2)12-27-18-7-5-14(9-19(18)25-3)10-20-21(23)16-11-15(22(24)26-4)6-8-17(16)28-20/h5-11,13H,12H2,1-4H3/b20-10- INCHIAUX=FQTGLAHXUFXARQ-JMIUGGIZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107848 SCANS=5414 54.49094 2653.0 56.28352 2811.0 57.07011 3437.0 66.019783 2487.0 68.385979 2542.0 69.710312 2728.0 70.011551 2381.0 82.405647 2799.0 92.382713 2636.0 113.041733 3333.0 136.733215 2458.0 148.051086 12926.0 179.033676 3176.0 194.274704 2337.0 195.357269 2601.0 213.30014 2279.0 224.651993 3169.0 266.05661 3378.0 267.065491 3714.0 279.062775 10176.0 283.059998 64431.0 295.059296 113893.0 297.076019 3905.0 298.082336 10829.0 300.063232 10176.0 308.067169 4783.0 309.044037 4649.0 309.075043 176436.0 311.054596 104626.0 325.070221 331424.0 326.078003 1848495.0 327.085846 26289.0 359.004883 5853.0 382.140717 383440.0 382.283142 27815.0 383.146606 19524.0 435.791107 3330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107849 PEPMASS=512.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3,4,5-triethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)c1cc(OCC)c(OCC)c(OCC)c1 INCHI=InChI=1S/C30H41NO6/c1-5-34-24-15-10-9-13-22(24)27-23-14-11-12-16-30(23,33)17-18-31(27)29(32)21-19-25(35-6-2)28(37-8-4)26(20-21)36-7-3/h9-10,13,15,19-20,23,27,33H,5-8,11-12,14,16-18H2,1-4H3 INCHIAUX=BIWBWLXLEJJNPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107849 SCANS=5415 56.25573 3246.0 63.091 3387.0 65.508797 2995.0 74.087837 3029.0 84.235367 3211.0 91.054207 5467.0 107.04892 4895.0 107.085716 5396.0 111.080627 24472.0 116.832497 3543.0 125.023117 4251.0 133.065201 4014.0 133.845596 3078.0 135.080521 123863.0 136.234848 3748.0 145.064819 17945.0 151.075348 6830.0 153.018051 48546.0 181.049347 172296.0 183.101746 13825.0 185.096069 3515.0 193.050369 4410.0 209.080734 1379543.0 211.13295 5683.0 215.143738 3650.0 233.15332 130833.0 233.17952 4907.0 237.111938 3237237.0 241.158325 37011.0 254.138077 48565.0 258.185516 22822.0 259.169067 20198.0 278.13913 6897.0 280.153839 260526.0 332.598022 3955.0 338.92514 3770.0 341.176361 5971.0 362.233612 4015.0 372.2164 178834.0 386.190338 4230.0 390.229401 24056.0 398.195862 42875.0 494.289429 150373.0 512.300293 2271349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107850 PEPMASS=534.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3,4,5-triethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)c1cc(OCC)c(OCC)c(OCC)c1 INCHI=InChI=1S/C30H41NO6/c1-5-34-24-15-10-9-13-22(24)27-23-14-11-12-16-30(23,33)17-18-31(27)29(32)21-19-25(35-6-2)28(37-8-4)26(20-21)36-7-3/h9-10,13,15,19-20,23,27,33H,5-8,11-12,14,16-18H2,1-4H3 INCHIAUX=BIWBWLXLEJJNPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107850 SCANS=5416 51.431839 3725.0 58.00531 3110.0 64.508293 3168.0 75.304466 3273.0 81.566307 3382.0 118.68412 3415.0 141.576187 3147.0 185.447235 3227.0 210.822281 3796.0 250.120758 4771.0 257.289001 3202.0 259.92749 3286.0 296.162231 5857.0 476.204987 5604.0 480.433563 4025.0 490.220764 22547.0 505.24173 5736.0 534.282532 5147539.0 537.484497 4102.0 552.293518 5369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107851 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-5-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)c(O)c(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-11-8-5-9-12-13(11)14(17)15(18)16(20-12)10-6-3-2-4-7-10/h2-9,18H,1H3 INCHIAUX=WHLQVYWQNZFUPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107851 SCANS=5417 105.033592 4231.0 137.242844 2772.0 142.554413 2687.0 176.297836 2897.0 198.097702 2604.0 253.049393 92903.0 254.025604 5322.0 254.057083 456948.0 269.080505 3026502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107852 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-5-methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)c(O)c(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-11-8-5-9-12-13(11)14(17)15(18)16(20-12)10-6-3-2-4-7-10/h2-9,18H,1H3 INCHIAUX=WHLQVYWQNZFUPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107852 SCANS=5418 61.518711 2081.0 62.220699 2125.0 67.411789 2184.0 71.233871 1942.0 79.102837 2221.0 92.374496 2845.0 104.282448 2492.0 124.076241 3125.0 125.015007 13296.0 148.494507 2366.0 156.455276 2515.0 157.513443 2650.0 185.391083 2992.0 276.791901 2802.0 291.062225 554684.0 291.157257 9282.0 291.191742 8330.0 309.072021 10706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107853 PEPMASS=370.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1CC)c1ccccc1 INCHI=InChI=1S/C18H19N5O2S/c1-3-10-23(13-8-6-5-7-9-13)14(24)11-26-18-21-15-16(22(18)4-2)19-12-20-17(15)25/h3,5-9,12H,1,4,10-11H2,2H3,(H,19,20,25) INCHIAUX=IPELEXNOSJVRKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107853 SCANS=5419 55.0546 12425.0 70.05143 3415.0 82.386307 3178.0 91.054001 4441.0 106.065514 2978.0 111.258797 3640.0 117.057007 3772.0 118.064857 31638.0 132.045853 3300.0 134.096436 4256.0 137.045547 14933.0 146.096405 40789.0 149.046173 3612.0 162.090454 4167.0 165.077087 7100.0 172.075714 4238.0 175.061584 29123.0 179.368774 4214.0 181.017624 193696.0 195.033218 256764.0 197.048721 5712.0 209.012512 83060.0 209.048843 1208737.0 221.047745 3981.0 227.059372 6917.0 236.099823 5407.0 237.043625 7225535.0 237.994659 4438.0 250.075089 14348.0 282.457458 3552.0 282.743378 3381.0 370.132324 1417532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107854 PEPMASS=392.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1CC)c1ccccc1 INCHI=InChI=1S/C18H19N5O2S/c1-3-10-23(13-8-6-5-7-9-13)14(24)11-26-18-21-15-16(22(18)4-2)19-12-20-17(15)25/h3,5-9,12H,1,4,10-11H2,2H3,(H,19,20,25) INCHIAUX=IPELEXNOSJVRKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107854 SCANS=5420 50.73217 2719.0 60.182232 3330.0 65.313072 3445.0 82.377663 3152.0 104.260147 3298.0 118.560303 2933.0 132.080902 5497.0 136.177383 4711.0 141.040771 3612.0 146.096802 6622.0 153.967453 3101.0 172.035675 4791.0 187.058167 11976.0 195.300873 3767.0 196.071289 3987.0 216.72522 3354.0 217.014984 69905.0 218.02298 257460.0 219.030304 20566.0 231.031433 28559.0 232.03833 162886.0 234.822525 3212.0 250.814667 3236.0 259.025269 91540.0 262.841125 3186.0 390.11676 5188.0 392.114441 5934060.0 394.128906 4397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107855 PEPMASS=368.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1CC)c1ccccc1 INCHI=InChI=1S/C18H19N5O2S/c1-3-10-23(13-8-6-5-7-9-13)14(24)11-26-18-21-15-16(22(18)4-2)19-12-20-17(15)25/h3,5-9,12H,1,4,10-11H2,2H3,(H,19,20,25) INCHIAUX=IPELEXNOSJVRKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107855 SCANS=5421 55.26395 2520.0 57.975101 5110.0 58.67717 2948.0 72.66909 2690.0 73.955063 2559.0 82.40168 3702.0 109.035973 2770.0 121.042267 2967.0 135.031006 45333.0 163.062576 443620.0 173.047501 21058.0 175.062485 5308.0 179.003586 75536.0 192.023438 6734.0 194.026932 2095265.0 195.033829 3960.0 205.989624 3840.0 207.034821 168594.0 208.042664 3856.0 208.600296 3187.0 208.619232 6972.0 210.004654 2845.0 235.029709 1682748.0 259.106354 4318.0 285.081696 40433.0 325.112488 66559.0 368.118896 1160121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107856 PEPMASS=464.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Choloylglycine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) INCHIAUX=RFDAIACWWDREDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107856 SCANS=5422 50.595329 3487.0 73.943787 3523.0 74.024544 1909822.0 82.387787 3916.0 92.365242 4308.0 95.050293 6339.0 100.118401 3212.0 104.271263 4575.0 141.321091 3471.0 175.620987 3678.0 196.605698 3425.0 204.824448 3746.0 336.113586 3568.0 353.248016 4768.0 382.277283 13769.0 384.289612 8159.0 400.286102 52512.0 402.301147 221897.0 418.299805 4689.0 420.312622 27353.0 446.290283 7028.0 464.301849 9044280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107857 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Choloylglycine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) INCHIAUX=RFDAIACWWDREDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107857 SCANS=5423 55.054649 13547.0 67.054657 7398.0 69.07019 3943.0 73.23114 3330.0 73.933212 3260.0 76.039574 215694.0 79.054153 3277.0 81.07032 36249.0 83.760147 3664.0 85.064919 31152.0 85.69648 3490.0 91.054367 4029.0 93.069893 30548.0 95.085564 40317.0 97.101097 4793.0 105.069733 39300.0 106.2761 4504.0 107.085426 52785.0 107.324127 3398.0 108.164818 3752.0 109.101013 25986.0 109.999931 3260.0 114.055161 6163.0 117.069557 5594.0 119.085442 44130.0 121.100952 37111.0 123.080208 15315.0 123.116562 13802.0 125.095703 5097.0 129.069275 3758.0 130.049988 3672.0 131.085892 22977.0 133.10112 34559.0 135.080368 4414.0 135.116699 26130.0 135.611572 3515.0 137.095749 12233.0 138.090668 5194.0 143.085175 21175.0 145.101288 45959.0 147.116959 43616.0 149.095688 7547.0 149.132492 6678.0 151.111008 3676.0 155.085358 4096.0 156.065155 5734.0 157.100998 40016.0 158.081116 128050.0 159.116714 69631.0 161.132233 32044.0 163.112915 4048.0 169.10051 20893.0 171.116043 32975.0 173.095917 4462.0 173.132446 25054.0 175.11084 13819.0 175.147842 16446.0 177.128159 6135.0 181.100708 4909.0 183.116699 32084.0 184.096832 12930.0 185.095917 5843.0 185.131897 43630.0 187.111206 15660.0 187.148392 16010.0 189.125809 14453.0 189.163376 6321.0 195.116455 8128.0 197.131882 25586.0 198.11409 22328.0 199.147888 95214.0 201.163406 30771.0 203.142624 5230.0 209.132126 177086.0 210.112549 5251.0 211.147827 62937.0 212.128616 4734.0 213.163574 128657.0 215.142227 5478.0 215.178696 20369.0 217.158966 4907.0 223.148315 36041.0 224.12738 5513.0 225.163452 50672.0 227.142609 128402.0 227.178787 80516.0 229.158524 29888.0 231.174911 4671.0 237.1642 28179.0 239.17897 20364.0 241.158707 25863.0 241.194626 47107.0 243.174438 30066.0 249.1633 5929.0 251.178085 4793.0 253.194916 13127.0 254.199875 4631.0 255.174179 16824.0 255.209061 4458.0 263.179474 19316.0 264.158539 4822.0 265.194336 6605.0 269.190308 4643.0 277.194702 18432.0 278.174316 3363.0 281.189453 4788.0 281.224823 4071.0 283.202545 3664.0 293.225647 31339.0 295.205231 24460.0 295.241669 39676.0 302.173126 5868.0 304.190216 14433.0 309.257172 19807.0 316.191162 6778.0 318.205627 5731.0 319.198639 8064.0 319.241333 277352.0 337.251953 628093.0 355.262268 47774.0 370.238037 15365.0 373.273468 17712.0 394.272827 14286.0 412.283997 2053951.0 430.294464 1178431.0 448.304962 419246.0 466.201263 11656.0 466.315613 372078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107858 PEPMASS=488.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Choloylglycine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) INCHIAUX=RFDAIACWWDREDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107858 SCANS=5424 53.671619 3634.0 54.250511 25954.0 54.505489 4124.0 60.294849 3833.0 83.551804 4277.0 98.021278 67233.0 208.147751 15844.0 208.16803 7705.0 395.25354 93275.0 412.28363 7622.0 413.265381 1268361.0 426.289948 8276.0 431.276215 25015.0 434.256012 5481.0 452.274536 144179.0 470.28714 1122950.0 479.255188 6244.0 485.510254 7342.0 488.297607 23357232.0 491.108734 8592.0 506.30719 10036.0 509.256042 9609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107859 PEPMASS=929.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Choloylglycine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) INCHIAUX=RFDAIACWWDREDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107859 SCANS=5425 74.024452 651169.0 74.031349 26858.0 82.38768 5495.0 83.594254 4619.0 88.321457 4753.0 89.714684 4448.0 98.147133 4781.0 136.189423 6489.0 207.379242 29381.0 402.302643 72233.0 420.313049 9108.0 446.288452 5457.0 461.696442 10453.0 464.301971 10499345.0 465.304077 31902.0 466.928925 7914.0 534.859009 5502.0 599.814026 5619.0 687.846069 5294.0 710.634277 5144.0 728.756409 5667.0 929.611938 694387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107860 PEPMASS=165.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RICININE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccn(C)c(=O)c1C#N INCHI=InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 INCHIAUX=PETSAYFQSGAEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107860 SCANS=5426 53.230572 6969.0 61.011051 8848.0 62.018929 58489.0 62.123291 6762.0 68.049843 75877.0 70.065437 49317.0 79.021461 182437.0 80.049721 68423.0 82.028908 201196.0 82.065247 32092.0 83.013206 50199.0 84.044579 443853.0 84.954231 11771.0 84.959892 213787.0 86.956047 17359.0 92.049843 16240.0 94.064934 9018.0 95.012642 15936.0 96.044296 17978.0 97.02877 9854.0 102.969872 10259.0 108.044533 165101.0 109.075798 9584.0 110.022926 9424.0 110.060066 207962.0 112.645943 7334.0 114.487457 58395.0 114.986122 160757.0 115.980461 25963.0 123.493179 121967.0 123.991676 123440.0 124.039146 11633.0 126.055443 50213.0 133.040192 9022.0 134.920364 12341.0 136.977264 9161.0 137.071533 11628.0 137.475693 28817.0 138.055008 2513367.0 144.9879 46648.0 146.480972 9756.0 150.042191 124688.0 150.95134 64702.0 164.514496 9631.0 165.065903 34373640.0 167.953552 8847.0 168.961029 58855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107861 PEPMASS=187.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RICININE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccn(C)c(=O)c1C#N INCHI=InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 INCHIAUX=PETSAYFQSGAEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107861 SCANS=5427 55.934799 30651.0 61.010971 6227.0 70.583656 4571.0 88.02179 43758.0 105.93457 21220.0 116.017082 5919.0 116.951271 7332.0 117.959557 8487.0 118.615883 6209.0 118.967552 6542.0 123.945236 5767.0 128.950668 13273.0 131.461319 5765.0 134.961761 6550.0 135.946075 6511.0 142.949905 8002.0 146.960556 5832.0 150.951004 12120.0 157.009827 5847.0 159.006226 26362.0 163.939957 42405.0 163.964111 18827.0 168.990555 12957.0 181.950974 22897.0 187.047806 3879005.0 187.126144 35972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107862 PEPMASS=346.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chloro-4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H13ClFNO3/c19-14-10-12(5-6-15(14)20)21-8-7-16(22)13-9-11-3-1-2-4-17(11)24-18(13)23/h1-6,9-10,21H,7-8H2 INCHIAUX=OOIFJNWQZVCUFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107862 SCANS=5428 54.260891 2628.0 69.931236 2672.0 92.397598 4117.0 101.3592 2987.0 122.040482 3104.0 123.047409 3513.0 145.501678 2829.0 146.036667 2718.0 147.043594 4785.0 158.016693 2191043.0 171.043945 218714.0 189.054504 1692773.0 191.033432 13257.0 199.043976 2869.0 201.05455 91645.0 201.075836 3431.0 262.493774 3367.0 292.074982 10884.0 328.052917 96245.0 346.062286 13056.0 346.127777 11389.0 346.311066 3468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107863 PEPMASS=328.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chloro-4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H13ClFNO3/c19-14-10-12(5-6-15(14)20)21-8-7-16(22)13-9-11-3-1-2-4-17(11)24-18(13)23/h1-6,9-10,21H,7-8H2 INCHIAUX=OOIFJNWQZVCUFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107863 SCANS=5429 55.174099 3145.0 62.98233 4472.0 66.761978 3927.0 68.959343 2677.0 85.59317 2803.0 91.054352 13770.0 92.401321 3441.0 103.054169 83435.0 103.698997 2756.0 104.313606 3562.0 107.049133 49417.0 115.054176 24946.0 129.987167 7135.0 131.049225 11335.0 140.025955 18362.0 140.050308 12616.0 147.04393 269282.0 148.056458 20827.0 155.048981 35983.0 156.00087 6577.0 158.017166 13444.0 159.044113 161897.0 173.059845 37631.0 182.016663 539282.0 183.044067 121525.0 189.054459 12746.0 206.017212 30883.0 222.010559 29059.0 234.011566 295906.0 235.019058 28133.0 248.089554 4206.0 259.946228 3492.0 263.07428 19657.0 264.081177 40812.0 265.090424 12279.0 267.041443 3032.0 272.06662 6377.0 275.074341 5603.0 276.081543 12240.0 280.054779 4124.0 282.048767 27509.0 286.042877 3243.0 290.061951 5808.0 291.069061 45047.0 292.076508 979298.0 293.084167 112874.0 300.021973 22127.0 300.058868 63080.0 308.047546 34060.0 310.042938 14511.0 310.084991 3013.0 311.926147 2865.0 326.037445 69183.0 328.053162 2812968.0 346.063599 6417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107864 PEPMASS=344.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chloro-4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H13ClFNO3/c19-14-10-12(5-6-15(14)20)21-8-7-16(22)13-9-11-3-1-2-4-17(11)24-18(13)23/h1-6,9-10,21H,7-8H2 INCHIAUX=OOIFJNWQZVCUFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107864 SCANS=5430 51.54163 2550.0 73.968849 2583.0 92.395508 2849.0 117.034477 26330.0 119.050217 101856.0 128.183884 2478.0 143.049881 4984.0 144.00209 668547.0 145.029388 43506.0 145.066315 2798.0 173.060165 34447.0 187.04007 342617.0 198.012955 11397.0 209.144089 9099.0 238.006775 2365.0 246.704941 2875.0 343.985321 20811.0 344.049713 87382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107865 PEPMASS=380.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chloro-4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H13ClFNO3/c19-14-10-12(5-6-15(14)20)21-8-7-16(22)13-9-11-3-1-2-4-17(11)24-18(13)23/h1-6,9-10,21H,7-8H2 INCHIAUX=OOIFJNWQZVCUFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107865 SCANS=5431 57.233631 2151.0 66.296303 2438.0 70.531822 2445.0 92.402771 2420.0 122.494904 2145.0 174.95636 12726.0 175.959625 14346.0 212.248032 2675.0 243.946854 4883.0 379.983032 23882.0 433.509338 2591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107866 PEPMASS=467.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-cyclohexyl-2-[(2-methoxy-5-(1,2,3,4-tetrahydrobeta-carbolinyl)phenyl)methoxy ]benzene, acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C31H34N2O2/c1-34-28-16-15-22(30-31-26(17-18-32-30)25-12-5-7-13-27(25)33-31)19-23(28)20-35-29-14-8-6-11-24(29)21-9-3-2-4-10-21/h5-8,11-16,19,21,30,32-33H,2-4,9-10,17-18,20H2,1H3 INCHIAUX=FIQQLJZRRJZKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107866 SCANS=5432 65.03891 5049.0 67.48938 4190.0 81.070068 30581.0 91.054382 64328.0 93.07019 53023.0 95.049202 33583.0 104.335678 5657.0 105.069893 36778.0 107.049507 10340.0 109.064888 11959.0 117.057358 6552.0 121.064827 1097224.0 124.567467 4608.0 130.06514 165060.0 131.072845 7444.0 133.053497 9998.0 133.064758 88094.0 135.080399 333724.0 144.080841 440899.0 145.064667 157381.0 147.080292 21858.0 148.075699 1627425.0 149.083466 22054.0 154.06488 10278.0 158.096405 6415.0 160.075668 212806.0 161.082947 34544.0 162.091843 55703.0 169.075912 6143.0 171.091553 102924.0 173.095367 7737.0 174.091278 223694.0 180.080536 20372.0 187.111694 35361.0 189.127365 124522.0 195.034393 4428.0 204.08197 27877.0 205.089279 10812.0 206.095825 8171.0 217.088211 134607.0 218.095612 44048.0 219.104294 53087.0 220.112427 193196.0 230.096222 266883.0 231.104172 651943.0 232.075485 26479.0 232.112167 218939.0 233.083633 20372.0 233.120193 42169.0 234.090805 47885.0 234.127579 699868.0 235.097626 5142.0 240.365845 5925.0 242.0952 29641.0 243.104141 304100.0 244.111481 44590.0 246.092117 21462.0 246.127136 55824.0 247.098999 1266455.0 248.106842 560250.0 249.114731 623539.0 250.122025 45411.0 259.099213 26871.0 259.125366 6173.0 260.106934 291581.0 261.115753 68588.0 262.122498 6351829.0 263.130249 1458236.0 264.138062 2077268.0 265.110077 6816.0 266.117249 11658.0 274.122284 646319.0 275.129364 51595.0 276.136078 30968.0 291.148865 1240619.0 292.156677 19094.0 295.118591 10676.0 307.168854 379928.0 309.184723 169278.0 324.195953 27212.0 342.145782 35406.0 356.164215 110158.0 397.050415 6229.0 424.226532 1787201.0 438.242249 3058922.0 450.242218 436855.0 464.674286 7960.0 467.269073 10932076.0 469.891296 8328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107867 PEPMASS=466.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-cyclohexyl-2-[(2-methoxy-5-(1,2,3,4-tetrahydrobeta-carbolinyl)phenyl)methoxy ]benzene, acetic acid CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C31H34N2O2/c1-34-28-16-15-22(30-31-26(17-18-32-30)25-12-5-7-13-27(25)33-31)19-23(28)20-35-29-14-8-6-11-24(29)21-9-3-2-4-10-21/h5-8,11-16,19,21,30,32-33H,2-4,9-10,17-18,20H2,1H3 INCHIAUX=FIQQLJZRRJZKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107867 SCANS=5433 74.612419 3147.0 75.496674 2988.0 91.093597 3127.0 95.108391 3239.0 104.334084 3770.0 108.802223 3355.0 118.704353 3858.0 125.07029 3650.0 128.911667 3289.0 165.10614 2872.0 260.128113 6797.0 261.137482 59798.0 262.142548 73276.0 275.117737 29011.0 276.121307 30629.0 289.133087 273179.0 290.139038 986941.0 291.144135 969316.0 292.119446 26416.0 293.123077 37116.0 322.130463 5376.0 323.134338 15314.0 383.1745 14625.0 384.176758 79505.0 466.25647 5164572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107868 PEPMASS=349.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-fluoro-3-phenoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(F)c(Oc3ccccc3)c2)oc2ccccc12 INCHI=InChI=1S/C21H13FO4/c22-16-11-10-13(12-18(16)25-14-6-2-1-3-7-14)21-20(24)19(23)15-8-4-5-9-17(15)26-21/h1-12,24H INCHIAUX=VEMBTCCVVHCOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107868 SCANS=5434 56.87294 3149.0 58.709099 2858.0 65.038887 5656.0 92.364212 3483.0 95.531837 3668.0 105.033417 46374.0 118.639549 3481.0 121.028419 169875.0 130.028946 3434.0 130.247345 3211.0 133.02858 37858.0 138.666061 3369.0 151.039413 5318.0 174.739136 3411.0 187.054825 13309.0 199.055359 175230.0 199.076813 5583.0 200.062744 13976.0 215.050339 81973.0 223.038803 6116.0 227.049927 202251.0 228.057922 97882.0 237.054565 15984.0 238.043747 4400.0 243.045532 33841.0 255.044968 430227.0 256.052643 498007.0 271.039032 39143.0 272.04895 7086.0 275.085907 80852.0 288.04425 26093.0 293.096283 4038.0 303.084167 4784.0 318.991882 334901.0 328.56076 4272.0 329.0802 13813.0 331.075073 6370.0 347.407349 6566.0 348.077271 17379.0 349.086578 9713296.0 350.779907 6703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107869 PEPMASS=347.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-fluoro-3-phenoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(F)c(Oc3ccccc3)c2)oc2ccccc12 INCHI=InChI=1S/C21H13FO4/c22-16-11-10-13(12-18(16)25-14-6-2-1-3-7-14)21-20(24)19(23)15-8-4-5-9-17(15)26-21/h1-12,24H INCHIAUX=VEMBTCCVVHCOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107869 SCANS=5435 67.546356 2463.0 68.784317 2555.0 81.243027 2051.0 87.608414 2268.0 90.388542 2963.0 93.034317 29485.0 94.189484 2850.0 98.135117 2462.0 118.659958 2682.0 142.125153 2530.0 146.523056 2627.0 185.040573 17850.0 213.036377 21257.0 214.043457 9621.0 215.051712 18694.0 226.044739 14810.0 241.031036 16660.0 270.070282 4547.0 271.076355 21939.0 279.183441 13057.0 290.074341 10393.0 291.08255 31635.0 318.070557 15030.0 319.077881 48300.0 347.072662 1004653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107870 PEPMASS=347.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H18N2O3/c1-13-15(16-7-3-4-8-18(16)23-13)10-11-22-20(24)17-12-14-6-2-5-9-19(14)26-21(17)25/h2-9,12,23H,10-11H2,1H3,(H,22,24) INCHIAUX=DTPLZEGQWLMEFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107870 SCANS=5436 56.60936 2930.0 75.306633 3217.0 90.010208 3342.0 91.054367 4718.0 92.415291 3725.0 117.069901 15316.0 130.065598 12677.0 131.085831 5524.0 132.080658 21073.0 139.951126 4779.0 141.07016 4536.0 143.07309 128528.0 144.080551 13633.0 145.084015 5118.0 157.088196 36991.0 157.583008 4328.0 158.096466 10689334.0 158.61142 7191.0 172.039307 11897.0 190.049515 26986.0 191.033844 44433.0 194.033295 3608.0 212.06842 66817.0 216.065613 91177.0 329.126129 7461.0 330.112305 7753.0 347.138397 2026209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107871 PEPMASS=369.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H18N2O3/c1-13-15(16-7-3-4-8-18(16)23-13)10-11-22-20(24)17-12-14-6-2-5-9-19(14)26-21(17)25/h2-9,12,23H,10-11H2,1H3,(H,22,24) INCHIAUX=DTPLZEGQWLMEFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107871 SCANS=5437 54.135578 2988.0 61.195759 3406.0 73.419563 2773.0 82.428574 4433.0 104.325668 3352.0 118.701347 3653.0 124.855217 3558.0 158.23941 3152.0 209.968491 6451.0 236.559433 3193.0 239.235748 3126.0 299.190857 3507.0 341.066986 4023.0 368.115051 5456.0 369.120758 9273121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107872 PEPMASS=379.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lagochiline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19?,20?/m0/s1 INCHIAUX=XYPPDQHBNJURHU-KBXWKRFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107872 SCANS=5438 57.0345 3880.0 65.970833 3857.0 85.490807 4251.0 94.039337 4081.0 331.229645 5518.0 377.348206 33117.0 379.244812 23117952.0 381.154419 30204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107873 PEPMASS=339.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lagochiline CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19?,20?/m0/s1 INCHIAUX=XYPPDQHBNJURHU-KBXWKRFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107873 SCANS=5439 52.064999 3006.0 55.054771 24674.0 57.03381 3568.0 57.070332 15737.0 67.054527 46617.0 69.033943 18181.0 69.070236 43987.0 71.049423 21077.0 75.329979 2754.0 77.8498 3043.0 79.054451 55269.0 81.033737 4810.0 81.070091 162787.0 81.075531 6410.0 83.049347 1587805.0 83.085732 21352.0 85.06488 14433.0 91.054451 19472.0 93.069901 210473.0 95.049202 6883.0 95.085579 250696.0 97.064812 69963.0 97.101334 19846.0 99.080498 12780.0 101.059753 4286.0 105.069763 73873.0 107.085426 328451.0 109.064659 37539.0 109.101128 242519.0 111.080406 50476.0 113.096024 13820.0 115.075317 14309.0 116.600952 4308.0 119.085442 81590.0 121.064484 6291.0 121.10112 257476.0 123.08065 27879.0 123.116737 140916.0 125.059341 4927.0 125.095863 32459.0 127.07531 38872.0 129.091034 5090.0 131.085449 44019.0 133.101074 199062.0 135.080307 22701.0 135.116699 237412.0 137.095963 76255.0 137.132263 50137.0 139.111633 67812.0 141.09079 15229.0 143.085297 20703.0 145.085983 16161.0 145.101181 70384.0 147.079849 4270.0 147.116776 147733.0 149.09613 110631.0 149.132431 946305.0 151.111542 56797.0 151.148712 11457.0 153.09079 100227.0 153.127197 13372.0 155.106354 53507.0 157.10083 36064.0 157.123245 3674.0 159.102417 8055.0 159.116623 113172.0 161.132401 83942.0 163.111588 48990.0 163.148026 39169.0 165.091095 4719.0 165.126846 47967.0 167.106567 734390.0 169.101654 14264.0 169.12207 68902.0 171.102371 5000.0 171.116852 41382.0 173.116516 6255.0 173.132523 88132.0 175.111725 16645.0 175.14801 123049.0 177.127121 29781.0 177.163818 68625.0 179.106293 15114.0 179.142334 6235.0 181.12233 43368.0 183.116562 24406.0 183.136353 5441.0 185.117004 1177217.0 187.148056 86076.0 189.126572 13536.0 189.163483 52904.0 191.143066 8030.0 193.12236 6418.0 193.158691 35955.0 195.137756 6213.0 195.174301 5012.0 197.114075 3849.0 197.13176 30185.0 199.148209 63419.0 201.163086 54041.0 203.143997 27049.0 203.178467 32572.0 205.158722 98087.0 207.138382 11297.0 207.174393 42523.0 208.763428 4088.0 209.153214 4472.0 211.14827 30873.0 213.163727 25362.0 215.142715 11768.0 215.179276 46344.0 217.159027 15794.0 217.194885 7746.0 219.175308 13037.0 221.152893 16485.0 221.189819 13975.0 223.168884 32811.0 225.164291 31981.0 227.179733 64290.0 229.158539 15181.0 229.194519 34369.0 231.208923 4291.0 233.18956 50669.0 235.168732 5524.0 239.178299 25439.0 241.194977 53662.0 243.173721 16503.0 243.211548 4722.0 245.189743 108125.0 245.218552 5742.0 247.168259 6040.0 251.200348 18881.0 255.210022 80813.0 257.191986 5742.0 257.226868 14940.0 259.205719 13477.0 261.184387 4939.0 261.219543 6705.0 263.200348 103250.0 267.210266 78050.0 273.220917 308753.0 275.236267 8026.0 281.210693 225919.0 285.220856 258818.0 291.177032 4997.0 291.231323 338092.0 303.231323 361481.0 309.241852 896519.0 309.960297 4186.0 315.883698 4562.0 321.241913 323860.0 339.25238 748376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107874 PEPMASS=401.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lagochiline CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19?,20?/m0/s1 INCHIAUX=XYPPDQHBNJURHU-KBXWKRFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107874 SCANS=5440 57.156219 2213.0 57.664028 2374.0 66.745293 2664.0 81.04232 2498.0 82.401367 3030.0 130.006058 2540.0 364.848816 2918.0 400.831421 5287.0 401.2547 453851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107875 PEPMASS=357.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lagochiline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19?,20?/m0/s1 INCHIAUX=XYPPDQHBNJURHU-KBXWKRFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107875 SCANS=5441 55.054958 3067.0 67.054619 5330.0 69.070236 5532.0 71.049606 3717.0 79.05455 5080.0 81.070084 27270.0 83.049347 47178.0 83.080307 2499.0 83.085732 5089.0 92.36161 2560.0 93.069901 20915.0 95.085487 50300.0 97.064819 28960.0 97.101059 2765.0 99.080437 3262.0 105.069687 14693.0 107.085289 36181.0 109.100937 29435.0 111.080597 10843.0 119.085663 14899.0 121.101097 36494.0 123.080391 5890.0 123.116814 11499.0 125.095413 8427.0 131.085297 16872.0 133.101425 23562.0 135.080505 3231.0 135.117203 25824.0 137.096832 4757.0 143.085678 3847.0 145.100876 39238.0 147.117126 24949.0 149.096771 3368.0 149.132446 48501.0 151.111649 6122.0 155.106476 3362.0 157.101089 14407.0 159.101898 4648.0 159.116165 36098.0 161.132248 21784.0 163.111313 10924.0 163.148239 5251.0 165.127853 3259.0 167.106461 13315.0 169.101028 4472.0 171.116257 26773.0 173.13266 28148.0 175.148163 43089.0 177.127258 6320.0 177.164047 18797.0 183.116486 10083.0 185.116684 41576.0 185.132782 31349.0 187.14798 25930.0 189.127029 4108.0 189.163132 19716.0 191.142822 14663.0 193.121155 4886.0 197.132294 10383.0 199.148224 31792.0 201.126862 2982.0 201.163422 17117.0 203.142197 11656.0 205.158524 33407.0 207.139053 4578.0 207.174179 47523.0 209.15332 4717.0 211.14769 14246.0 213.1633 19171.0 215.143738 10228.0 215.178741 13277.0 217.158356 5425.0 221.153366 3411.0 223.169266 18725.0 225.163635 13441.0 227.179077 29092.0 229.158127 4304.0 229.19487 15949.0 233.154068 4602.0 233.190445 3623.0 239.178818 5406.0 241.195099 24779.0 243.173248 2786.0 245.18985 71896.0 255.210327 80844.0 257.226227 9968.0 259.206543 3727.0 261.218903 3336.0 263.20047 11071.0 267.209717 33351.0 273.220856 180209.0 275.234344 3898.0 281.210083 14110.0 285.220734 163185.0 291.231354 85562.0 303.231232 262136.0 309.241852 93739.0 321.241821 171267.0 339.252411 101058.0 357.26236 33595.0 377.275299 2998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107876 PEPMASS=391.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lagochiline CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19?,20?/m0/s1 INCHIAUX=XYPPDQHBNJURHU-KBXWKRFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107876 SCANS=5442 55.153801 2414.0 56.481781 2463.0 60.985039 2230.0 61.658588 2944.0 63.415749 2165.0 75.133133 2378.0 99.473938 2132.0 136.198074 2686.0 196.18129 2484.0 210.221649 5292.0 254.908676 2634.0 294.89621 3951.0 341.862701 2563.0 344.875977 15064.0 365.493195 2848.0 391.226013 15715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107877 PEPMASS=345.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[(4-methoxyphenyl)sulfonyl][2-(2-methylindol-3-yl)ethyl]amine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O3S/c1-13-16(17-5-3-4-6-18(17)20-13)11-12-19-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,19-20H,11-12H2,1-2H3 INCHIAUX=KWYFXNWJEHLKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107877 SCANS=5443 50.985401 2571.0 73.938408 3383.0 81.2108 2815.0 104.267471 3474.0 121.91304 3406.0 130.065079 4944.0 141.069229 3445.0 143.073074 81865.0 143.085602 2983.0 144.08075 53770.0 145.084167 51609.0 146.095734 3327.0 157.088852 5905.0 157.583893 6568.0 158.096497 7180549.0 158.611435 8304.0 223.917358 3315.0 285.075287 2918.0 313.070465 4012.0 328.033447 4499.0 328.103363 4334.0 328.615631 3226.0 342.604431 4289.0 345.12674 299954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107878 PEPMASS=343.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[(4-methoxyphenyl)sulfonyl][2-(2-methylindol-3-yl)ethyl]amine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O3S/c1-13-16(17-5-3-4-6-18(17)20-13)11-12-19-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,19-20H,11-12H2,1-2H3 INCHIAUX=KWYFXNWJEHLKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107878 SCANS=5444 63.962261 7111.0 67.325569 3218.0 78.973419 13360.0 92.99588 3147.0 98.119698 3176.0 107.037743 91437.0 112.985313 4393.0 118.992371 14340.0 121.529556 3144.0 125.369553 3159.0 142.992111 10568.0 146.728149 3497.0 170.99971 393850.0 184.008469 3451.0 184.732193 3387.0 185.844254 7023.0 186.023285 7554589.0 192.99115 24226.0 206.897919 17342.0 208.925598 4272.0 208.944901 4162.0 274.884949 5892.0 282.981873 5277.0 292.982391 5110.0 322.977936 7203.0 342.981506 415251.0 343.112549 3356115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107879 PEPMASS=367.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[(4-methoxyphenyl)sulfonyl][2-(2-methylindol-3-yl)ethyl]amine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O3S/c1-13-16(17-5-3-4-6-18(17)20-13)11-12-19-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,19-20H,11-12H2,1-2H3 INCHIAUX=KWYFXNWJEHLKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107879 SCANS=5445 57.117962 2794.0 65.267273 3013.0 68.462952 2895.0 69.971497 2747.0 104.265373 3141.0 107.322746 3174.0 109.382401 3233.0 118.631691 3986.0 138.586197 2879.0 153.052719 3048.0 158.096222 10881.0 210.019028 15823.0 367.108459 6604878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107880 PEPMASS=389.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[(4-methoxyphenyl)sulfonyl][2-(2-methylindol-3-yl)ethyl]amine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O3S/c1-13-16(17-5-3-4-6-18(17)20-13)11-12-19-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,19-20H,11-12H2,1-2H3 INCHIAUX=KWYFXNWJEHLKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107880 SCANS=5446 51.915749 2573.0 53.51952 2266.0 72.751793 2360.0 79.459427 2805.0 82.405701 3142.0 90.891823 2490.0 90.900124 2606.0 104.29425 3332.0 107.037308 6137.0 118.659081 4119.0 136.221252 3192.0 150.289017 2628.0 157.364655 3007.0 170.999451 51384.0 171.013718 4719.0 176.886337 3028.0 186.023087 1239247.0 254.986053 2969.0 282.981232 5394.0 304.982635 62003.0 320.887329 3607.0 324.989563 15224.0 343.112366 1457698.0 348.973114 5530.0 368.979004 5511.0 388.98526 25552.0 413.125397 2782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107881 PEPMASS=380.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=C6-ceramide CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCC INCHI=InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 INCHIAUX=NPRJSFWNFTXXQC-QFWQFVLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107881 SCANS=5447 51.8036 3394.0 55.054852 10201.0 56.049931 94455.0 57.070339 50312.0 60.044868 88841.0 64.815666 4090.0 67.051071 5466.0 67.054604 93770.0 69.070137 57419.0 69.84317 3493.0 70.065392 24693.0 71.085907 89838.0 72.13871 3109.0 74.060059 4558.0 75.228477 3643.0 79.054527 75667.0 81.057793 5987.0 81.070091 97025.0 82.065323 352181.0 82.398277 4229.0 83.049301 4024.0 83.085564 51727.0 84.080467 8583.0 85.101128 21399.0 86.060066 5853.0 93.069901 84981.0 94.870247 3198.0 96.080742 73393.0 97.064613 5245.0 97.101089 35749.0 99.080383 36086.0 104.287148 4010.0 107.085533 50421.0 108.371498 3460.0 109.101212 53369.0 110.096024 14145.0 111.116524 13957.0 113.684807 3284.0 116.106857 157767.0 118.656982 3335.0 121.101143 82458.0 123.116463 18351.0 135.116852 55389.0 137.130737 3543.0 140.106659 15795.0 149.132141 17262.0 151.14743 6146.0 158.117264 27250.0 163.14801 4751.0 165.164276 5690.0 211.205154 33903.0 247.241226 61076.0 252.268188 675383.0 262.250305 5258.0 263.16568 5440.0 264.268127 7801737.0 265.252014 21567.0 282.278625 739873.0 350.340942 243109.0 362.340912 441079.0 380.351593 3125940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107882 PEPMASS=420.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=C6-ceramide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCC INCHI=InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 INCHIAUX=NPRJSFWNFTXXQC-QFWQFVLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107882 SCANS=5448 52.203251 2998.0 60.539581 3567.0 78.595039 3343.0 84.044037 3075.0 90.964577 2928.0 92.380524 2991.0 102.085876 2580.0 118.270447 2728.0 118.661209 2577.0 151.308456 3288.0 166.313141 3473.0 199.679291 3302.0 203.327377 2856.0 317.682678 2797.0 420.344055 4614380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107883 PEPMASS=442.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=C6-ceramide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCC INCHI=InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 INCHIAUX=NPRJSFWNFTXXQC-QFWQFVLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107883 SCANS=5449 76.401527 2535.0 86.480507 2504.0 89.570107 2413.0 114.092003 4596.0 118.668831 3007.0 126.011017 2241.0 128.47406 2351.0 140.108261 16447.0 237.223526 3518.0 267.665527 2310.0 348.326721 3152.0 396.347992 130704.0 442.354095 18656.0 844.883972 2435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107884 PEPMASS=432.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=C6-ceramide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCC INCHI=InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 INCHIAUX=NPRJSFWNFTXXQC-QFWQFVLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107884 SCANS=5450 50.82737 2089.0 52.028599 2259.0 64.941292 2379.0 92.394753 2649.0 96.685364 2278.0 98.160332 2181.0 137.264603 2549.0 208.465149 5733.0 422.4888 2545.0 432.324219 25781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107885 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2CCCCC2C(=O)O)cc1OC INCHI=InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=YWDCGKQJXZBZGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107885 SCANS=5451 60.461102 3182.0 60.654572 2860.0 69.611542 3008.0 72.104843 3173.0 79.054413 4403.0 81.070107 98851.0 82.394218 3066.0 105.069878 16655.0 109.064461 35660.0 118.116402 2951.0 127.075287 19963.0 133.064529 30021.0 134.0728 5128.0 135.045074 3653.0 135.080246 13032.0 138.067505 34829.0 150.067322 174016.0 150.089432 5170.0 154.085907 4985.0 155.070145 54914.0 158.399399 2820.0 165.090881 2137535.0 180.101929 31338.0 182.11734 335730.0 191.963577 3088.0 208.095978 10518.0 253.828629 2987.0 266.910614 2847.0 268.132355 11237.0 286.143127 128126.0 318.16922 1990572.0 336.179993 376981.0 336.227966 5311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107886 PEPMASS=334.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2CCCCC2C(=O)O)cc1OC INCHI=InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=YWDCGKQJXZBZGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107886 SCANS=5452 61.988239 3308.0 65.880699 3337.0 66.323402 2766.0 73.95945 3110.0 104.701736 2803.0 109.31884 2637.0 119.374512 3187.0 121.029701 6875.0 121.169594 2687.0 123.008949 19945.0 124.076973 283353.0 126.092613 11985.0 129.975967 11822.0 134.061554 53735.0 136.053207 95633.0 136.064331 4916.0 138.032104 11918.0 152.071945 743140.0 168.043045 49295.0 179.372925 2909.0 216.426254 3211.0 287.116394 6640.0 288.160889 182303.0 290.174164 4388.0 301.130127 3033.0 302.139679 11121.0 316.155823 1812417.0 334.166595 1765504.0 345.095337 2961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107887 PEPMASS=358.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2CCCCC2C(=O)O)cc1OC INCHI=InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=YWDCGKQJXZBZGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107887 SCANS=5453 55.766548 2367.0 55.879871 2461.0 73.534668 2440.0 73.963814 2766.0 169.485367 2987.0 177.05249 58675.0 197.999924 2831.0 201.626984 2769.0 204.099304 2196406.0 204.858276 2967.0 211.781235 2987.0 222.110123 16959.0 245.12587 32753.0 279.419556 2867.0 358.161774 2673484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107888 PEPMASS=669.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2CCCCC2C(=O)O)cc1OC INCHI=InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=YWDCGKQJXZBZGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107888 SCANS=5454 50.336739 3021.0 87.984894 3341.0 92.387123 4200.0 104.293472 4071.0 113.411819 4452.0 124.077072 52769.0 134.061234 6187.0 136.052811 4624.0 152.071945 194013.0 168.043259 6428.0 174.956284 6392.0 288.16037 45465.0 290.175446 3763.0 303.256561 4080.0 316.155762 429095.0 334.166565 1142493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107889 PEPMASS=466.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-ethoxyphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chro men-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H22F3NO6/c1-2-31-17-5-3-4-6-18(17)32-21-19(29)14-7-8-16(28)15(13-27-9-11-30-12-10-27)20(14)33-22(21)23(24,25)26/h3-8,28H,2,9-13H2,1H3 INCHIAUX=VGAYRQZKEXRRFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107889 SCANS=5455 65.039124 7271.0 66.187668 2761.0 70.065468 85073.0 75.624397 3364.0 82.391876 3881.0 85.021637 3441.0 86.06015 37621.0 87.757362 3244.0 88.075844 1814841.0 93.033386 3827.0 94.041389 4922.0 107.114662 3320.0 109.028343 13145.0 110.036186 6788.0 111.044434 7863.0 121.028343 48646.0 121.064751 5736.0 135.043884 3888.0 145.06337 4107.0 147.043961 135838.0 148.052124 17059.0 149.0233 53715.0 149.060486 4065.0 150.031113 18954.0 159.043762 5710.0 161.060303 4712.0 167.03392 37108.0 173.059937 18242.0 176.505722 3068.0 179.075897 3115.0 201.054779 27991.0 202.063828 6212.0 203.031738 5659.0 213.051117 4180.0 215.030304 11361.0 221.041077 5645.0 222.04866 13910.0 223.020416 17084.0 225.052811 5904.0 229.04686 20524.0 231.025314 12158.0 241.047379 19673.0 242.054352 25865.0 243.026932 19263.0 243.06163 5052.0 249.034927 101168.0 250.015686 3999.0 250.042953 89099.0 251.051788 5888.0 253.046616 6037.0 269.041351 130149.0 270.049316 97033.0 271.057098 53130.0 282.051666 20422.0 310.083252 48060.0 331.041016 14624.0 334.045074 48282.0 335.051941 45447.0 339.063568 5284.0 351.04541 41144.0 351.086609 3993.0 379.034027 11514.0 379.077911 903966.0 466.146454 4043295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107890 PEPMASS=464.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-ethoxyphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chro men-4-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H22F3NO6/c1-2-31-17-5-3-4-6-18(17)32-21-19(29)14-7-8-16(28)15(13-27-9-11-30-12-10-27)20(14)33-22(21)23(24,25)26/h3-8,28H,2,9-13H2,1H3 INCHIAUX=VGAYRQZKEXRRFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107890 SCANS=5456 61.015911 2971.0 68.501122 3498.0 69.456543 3542.0 70.871353 3067.0 82.401993 3543.0 108.021721 34608.0 109.02932 6723.0 121.029541 23256.0 136.016098 13690.0 138.809326 3340.0 149.024094 28243.0 165.019257 70490.0 167.034317 6595.0 182.914795 3191.0 190.087463 39982.0 201.01683 33189.0 204.06633 6782.0 204.967972 3312.0 209.005981 6759.0 210.082092 8874.0 210.102448 3533.0 213.017319 49072.0 223.040115 12206.0 229.011887 97107.0 230.019516 5684.0 234.077042 486840.0 241.011703 159626.0 242.019547 19566.0 252.088196 35492.0 257.006653 261529.0 274.009857 30322.0 281.044891 19203.0 294.120758 3640.0 309.07486 3398.0 327.072418 92558.0 336.086578 6354.0 344.163422 3353.0 349.030334 30622.0 366.097839 86920.0 377.060028 25439.0 378.071899 62327.0 379.079437 32376.0 390.059479 4622.0 406.089325 7717.0 410.061707 317362.0 446.684906 3407.0 452.200958 3924.0 464.132721 5676747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107891 PEPMASS=488.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-ethoxyphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chro men-4-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H22F3NO6/c1-2-31-17-5-3-4-6-18(17)32-21-19(29)14-7-8-16(28)15(13-27-9-11-30-12-10-27)20(14)33-22(21)23(24,25)26/h3-8,28H,2,9-13H2,1H3 INCHIAUX=VGAYRQZKEXRRFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107891 SCANS=5457 59.37331 2962.0 60.252079 3023.0 66.733231 3142.0 80.992554 3081.0 81.145554 3031.0 91.26516 3122.0 92.366386 4018.0 104.271347 4691.0 114.123993 3588.0 115.589561 3152.0 118.635437 3855.0 184.394531 3480.0 401.059998 4133235.0 413.992218 3427.0 442.08667 43175.0 453.904846 3628.0 488.128296 1316122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107892 PEPMASS=343.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(3-chloro-4-cyanophenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2ccc(C#N)c(Cl)c2)cc1OCC INCHI=InChI=1S/C18H17ClN2O3/c1-3-23-16-8-6-12(9-17(16)24-4-2)18(22)21-14-7-5-13(11-20)15(19)10-14/h5-10H,3-4H2,1-2H3,(H,21,22) INCHIAUX=NRLOPQFPDTZMFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107892 SCANS=5458 51.65115 3489.0 58.100632 3023.0 60.301109 2774.0 60.573639 3437.0 67.018494 3366.0 71.639648 2964.0 82.34304 2838.0 92.164436 3195.0 92.432747 3383.0 103.960426 3163.0 104.014214 3171.0 105.022079 19672.0 106.326973 2713.0 107.013649 35606.0 109.029007 6397.0 110.742767 3420.0 121.38533 2922.0 135.995956 15073.0 142.992615 17436.0 151.006531 21584.0 175.015549 5502.0 176.986923 4803.0 180.990173 11566.0 191.389069 2998.0 192.988846 23016.0 206.897629 25623.0 241.017273 18977.0 269.013733 26533.0 271.028168 81887.0 274.886047 19193.0 275.047516 4750.0 277.060272 4690.0 278.738556 3189.0 283.027008 3975.0 285.007294 1152389.0 286.015137 62509.0 287.024048 3743.0 297.044342 13014.0 299.022827 1010627.0 313.038635 192409.0 314.046539 364812.0 342.983185 450258.0 343.08548 4890502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107893 PEPMASS=345.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(3-chloro-4-cyanophenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2ccc(C#N)c(Cl)c2)cc1OCC INCHI=InChI=1S/C18H17ClN2O3/c1-3-23-16-8-6-12(9-17(16)24-4-2)18(22)21-14-7-5-13(11-20)15(19)10-14/h5-10H,3-4H2,1-2H3,(H,21,22) INCHIAUX=NRLOPQFPDTZMFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107893 SCANS=5459 65.038979 39523.0 65.918358 3534.0 66.819809 3356.0 67.557991 2967.0 82.437553 3966.0 91.054153 17621.0 93.033478 121531.0 93.069847 84131.0 103.053772 6949.0 109.028839 4176.0 111.0439 1253792.0 112.432442 3556.0 121.064621 224969.0 137.023148 352873.0 138.067307 7838.0 139.07515 1520044.0 151.005447 81397.0 165.054382 1488501.0 167.106369 934547.0 179.000229 129468.0 192.032242 6010.0 193.085602 3471402.0 194.087936 4926.0 208.955109 11799.0 208.976212 6706.0 221.375916 3294.0 238.141937 3458.0 242.242111 3748.0 267.112579 3792.0 315.986786 3896.0 317.063263 3520.0 345.099091 4708213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107894 PEPMASS=379.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(3-chloro-4-cyanophenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2ccc(C#N)c(Cl)c2)cc1OCC INCHI=InChI=1S/C18H17ClN2O3/c1-3-23-16-8-6-12(9-17(16)24-4-2)18(22)21-14-7-5-13(11-20)15(19)10-14/h5-10H,3-4H2,1-2H3,(H,21,22) INCHIAUX=NRLOPQFPDTZMFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107894 SCANS=5460 55.917091 2276.0 79.133476 2420.0 116.400833 2534.0 125.20681 2928.0 130.992508 2740.0 136.222977 2368.0 140.153152 2774.0 146.961411 36884.0 149.214127 2701.0 155.136887 2541.0 174.9561 272621.0 210.058334 9929.0 242.943375 143397.0 242.987045 8287.0 271.029144 3790.0 285.007233 100342.0 286.016113 3306.0 292.98288 41854.0 299.022644 113693.0 310.930847 24125.0 313.03833 23219.0 314.045776 64191.0 314.988007 3786.0 330.979675 14738.0 343.085358 816963.0 358.974915 43190.0 378.980652 169970.0 379.104858 4290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107895 PEPMASS=384.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxan-6-yl 4-amino-2-[(4-methoxyphenyl)amino](1,3-thiaz ol-5-yl) ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-24-13-5-3-12(4-6-13)21-19-22-18(20)17(27-19)16(23)11-2-7-14-15(10-11)26-9-8-25-14/h2-7,10H,8-9,20H2,1H3,(H,21,22) INCHIAUX=HTSYHYQFATXWMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107895 SCANS=5461 55.16029 3509.0 55.709881 3804.0 59.99057 17430.0 66.953163 4280.0 67.585716 3715.0 68.997566 8665.0 69.034073 4526.0 71.990623 31021.0 82.851738 5011.0 87.001167 28764.0 95.012444 4623.0 101.480797 3891.0 107.01265 16920.0 108.056969 5015.0 114.996071 167494.0 122.059914 8575.0 124.075439 7170.0 131.191223 3776.0 134.059967 239201.0 140.028992 19342.0 148.062988 5629.0 149.070892 169675.0 149.084335 6013.0 153.053833 7643.0 162.503143 4388.0 163.038834 3729360.0 165.024429 45758.0 174.054398 4672.0 175.062805 41429.0 178.032181 120788.0 179.015457 4878.0 181.043457 4250.0 206.02594 34820.0 207.011017 55147.0 208.043793 4537.0 209.026291 20056.0 220.05365 391957.0 223.01712 7359.0 233.024994 14628.0 234.021667 337693.0 236.036804 33232.0 248.048492 3338394.0 251.047989 291225.0 276.042633 7864.0 328.07663 6705.0 369.07608 25647.0 382.088074 3798.0 382.11026 4058.0 382.164429 16630.0 384.100677 14321544.0 386.049591 19203.0 386.104736 8432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107896 PEPMASS=382.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxan-6-yl 4-amino-2-[(4-methoxyphenyl)amino](1,3-thiaz ol-5-yl) ketone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-24-13-5-3-12(4-6-13)21-19-22-18(20)17(27-19)16(23)11-2-7-14-15(10-11)26-9-8-25-14/h2-7,10H,8-9,20H2,1H3,(H,21,22) INCHIAUX=HTSYHYQFATXWMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107896 SCANS=5462 56.335918 3359.0 74.891899 2608.0 75.743156 3326.0 79.696083 2880.0 81.824532 2432.0 93.607002 2911.0 104.00824 2477.0 116.767532 2652.0 118.647667 4090.0 132.03299 409800.0 154.031052 3018.0 162.000961 3063.0 205.991196 5553.0 209.028534 12010.0 213.609238 3108.0 233.014709 6245.0 234.023102 81883.0 305.195587 3457.0 337.050446 3180.0 339.03299 23683.0 367.063232 822959.0 382.087036 2182519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107897 PEPMASS=406.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxan-6-yl 4-amino-2-[(4-methoxyphenyl)amino](1,3-thiaz ol-5-yl) ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-24-13-5-3-12(4-6-13)21-19-22-18(20)17(27-19)16(23)11-2-7-14-15(10-11)26-9-8-25-14/h2-7,10H,8-9,20H2,1H3,(H,21,22) INCHIAUX=HTSYHYQFATXWMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107897 SCANS=5463 62.80867 2265.0 68.451958 2709.0 108.258942 3022.0 118.652199 3161.0 121.498749 2634.0 222.912933 2462.0 256.726685 3404.0 263.011841 2718.0 295.346375 2620.0 406.082733 1507924.0 424.094055 27411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107898 PEPMASS=288.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(ethoxycarbonyl)carbonylamino]benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(=O)Nc1ccccc1C(=O)OCC INCHI=InChI=1S/C13H15NO5/c1-3-18-12(16)9-7-5-6-8-10(9)14-11(15)13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,14,15) INCHIAUX=MCGVHZPGPJVACJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107898 SCANS=5464 53.523418 2490.0 54.589939 2626.0 62.714409 2657.0 73.94677 3528.0 139.402542 2680.0 170.020386 3878.0 188.068604 2774.0 216.063385 2705.0 242.043259 5664.0 260.05368 4719.0 288.083679 2789870.0 306.094757 20568.0 307.14267 2911.0 309.661102 2587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107899 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(ethoxycarbonyl)carbonylamino]benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(=O)Nc1ccccc1C(=O)OCC INCHI=InChI=1S/C13H15NO5/c1-3-18-12(16)9-7-5-6-8-10(9)14-11(15)13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,14,15) INCHIAUX=MCGVHZPGPJVACJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107899 SCANS=5465 53.41386 2454.0 53.681889 2598.0 54.06041 2803.0 56.96529 21304.0 66.736877 3973.0 68.97757 2554.0 73.94516 2815.0 89.467247 2341.0 92.049622 5368.0 118.645111 3037.0 120.044487 57369.0 129.987762 5350.0 130.028519 15309.0 130.064987 92995.0 131.067291 2973.0 132.080658 123756.0 133.083893 18067.0 136.022827 5547.0 143.029755 3306.0 146.023529 419458.0 148.039169 890598.0 152.036713 10293.0 157.572418 2759.0 158.060135 75465.0 164.03421 34461.0 174.021896 11122.0 176.070831 24120.0 177.990097 2771.0 183.550262 3685.0 184.074966 38401.0 185.081039 3869.0 192.028931 663376.0 192.063385 18722.0 192.554306 32586.0 193.055389 6236.0 201.559921 58587.0 202.060501 13099.0 204.061981 32677.0 204.563812 12366.0 206.049759 3658.0 210.564835 181725.0 211.0448 3058.0 211.066757 66404.0 211.568283 2855.0 213.046692 4349.0 213.067673 80716.0 213.569641 33600.0 219.050934 3276.0 219.57048 36290.0 220.060181 2932687.0 222.072784 194031.0 222.574448 87703.0 223.076385 3985.0 224.575562 37436.0 225.077271 17729.0 231.078857 5343.0 231.580887 4417.0 233.580826 46452.0 234.082184 38075.0 234.585175 3442.0 243.095184 3900.0 245.087982 3461.0 253.027634 17394.0 255.04364 3002.0 266.102051 10015.0 266.173431 3120.0 271.038269 51814.0 272.041931 5516.0 273.053741 15684.0 289.048279 18897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107900 PEPMASS=352.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-propoxyphenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C21H21NO4/c1-2-13-25-17-9-7-16(8-10-17)22-12-11-19(23)18-14-15-5-3-4-6-20(15)26-21(18)24/h3-10,14,22H,2,11-13H2,1H3 INCHIAUX=ACCFPOJSWWQBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107900 SCANS=5466 58.596458 3152.0 87.549553 2589.0 95.049568 2796.0 104.293053 4127.0 121.051872 4348.0 122.059921 260558.0 133.026672 2736.0 142.528824 3296.0 152.105728 4802.0 157.983398 2544.0 160.087021 11120.0 164.106888 3724627.0 165.110107 25169.0 189.054352 48747.0 191.033218 15164.0 201.054245 64481.0 202.057861 6220.0 293.947693 3184.0 334.143005 77316.0 347.870178 3419.0 352.15036 159623.0 352.338074 3103.0 358.132507 3283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107901 PEPMASS=374.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-propoxyphenyl)amino]propanoyl}chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C21H21NO4/c1-2-13-25-17-9-7-16(8-10-17)22-12-11-19(23)18-14-15-5-3-4-6-20(15)26-21(18)24/h3-10,14,22H,2,11-13H2,1H3 INCHIAUX=ACCFPOJSWWQBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107901 SCANS=5467 52.881069 2979.0 78.351807 2631.0 82.407707 4577.0 91.961166 2749.0 104.296242 3691.0 118.670692 3236.0 122.982521 2740.0 136.224243 2939.0 152.895889 2431.0 172.075531 10731.0 197.020584 63837.0 211.036316 1257778.0 223.036774 11303.0 229.046646 10333.0 238.045914 3546.0 252.062744 20030.0 268.094727 3938.0 374.135712 1251884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107902 PEPMASS=270.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(2-fluorophenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccccc1F)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H12FNO2/c17-13-6-2-3-7-14(13)18-16(19)12-9-11-5-1-4-8-15(11)20-10-12/h1-9H,10H2,(H,18,19) INCHIAUX=LQHZWBYAOGGKKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107902 SCANS=5468 50.469269 2616.0 52.953461 2626.0 66.745598 2840.0 73.955063 4425.0 103.054077 75420.0 105.069817 13261.0 107.049088 69365.0 109.82589 2804.0 110.039963 31409.0 112.055809 11895.0 115.054108 233712.0 124.055382 43463.0 128.136032 2987.0 130.261581 2750.0 131.048996 291507.0 133.064651 84544.0 138.034439 39507.0 148.055664 20616.0 152.131866 3333.0 159.043915 3040426.0 164.050522 64874.0 176.050369 342592.0 177.054428 189921.0 177.072159 5012.0 194.061142 26965.0 198.070084 4140.0 200.069931 10466.0 216.08168 127741.0 217.076538 11271.0 219.101425 3706.0 219.820984 2835.0 232.075256 5009.0 242.097031 72097.0 252.081375 99667.0 270.091888 1664963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107903 PEPMASS=268.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(2-fluorophenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccccc1F)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H12FNO2/c17-13-6-2-3-7-14(13)18-16(19)12-9-11-5-1-4-8-15(11)20-10-12/h1-9H,10H2,(H,18,19) INCHIAUX=LQHZWBYAOGGKKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107903 SCANS=5469 60.546619 2809.0 81.472542 2070.0 82.41288 2641.0 83.225739 2102.0 95.73909 2214.0 104.301727 2910.0 108.304947 2070.0 110.041351 2529.0 110.661552 2118.0 118.030022 151160.0 118.66967 2852.0 131.050354 154568.0 145.940918 2084.0 220.077118 57026.0 248.071945 76785.0 267.989838 3099.0 268.078125 165856.0 272.54245 2176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107904 PEPMASS=461.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(3-{[(4-methylphenyl)sulfonyl]amino}quinoxalin-2-yl)amino]phenyl}pr op-2-enoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N=c2[nH]c3ccccc3nc2Nc2cccc(C=CC(=O)O)c2)cc1 INCHI=InChI=1S/C24H20N4O4S/c1-16-9-12-19(13-10-16)33(31,32)28-24-23(26-20-7-2-3-8-21(20)27-24)25-18-6-4-5-17(15-18)11-14-22(29)30/h2-15H,1H3,(H,25,26)(H,27,28)(H,29,30)/b14-11+ INCHIAUX=GEHGBJVCVGLZQW-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107904 SCANS=5470 56.39875 3625.0 65.038727 17334.0 67.05468 7948.0 78.015839 3320.0 82.394501 3945.0 87.460991 3288.0 88.556419 3604.0 91.054176 23640.0 95.156197 3363.0 109.064438 8100.0 114.973557 4916.0 119.060333 8858.0 134.07132 14780.0 144.055664 8610.0 155.016205 24944.0 160.049881 7408.0 161.0466 5813.0 161.081955 6459.0 178.352936 3594.0 185.384262 4298.0 234.089569 6920.0 235.09726 130112.0 239.426346 3625.0 244.086014 7997.0 245.096756 4801.0 246.089096 99036.0 247.098511 49207.0 259.097565 300398.0 260.074768 8298.0 260.10556 283874.0 261.113159 1263324.0 262.121033 181565.0 263.091888 37625.0 265.106964 6823.0 266.078766 22629.0 268.09613 4393.0 270.090179 18110.0 271.097473 135082.0 275.092896 13895.0 277.107025 35885.0 281.106354 3586.0 287.056183 6551.0 287.092163 144148.0 288.100098 529544.0 289.108887 52254.0 290.09079 4073.0 292.093079 5643.0 305.102722 2005687.0 306.110474 1271335.0 321.074341 6684.0 387.072784 4375.0 392.876862 5373.0 409.782776 4241.0 417.139038 6229.0 442.61673 4248.0 443.116638 952230.0 458.557892 4234.0 461.127197 5960802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107905 PEPMASS=459.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(3-{[(4-methylphenyl)sulfonyl]amino}quinoxalin-2-yl)amino]phenyl}pr op-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N=c2[nH]c3ccccc3nc2Nc2cccc(C=CC(=O)O)c2)cc1 INCHI=InChI=1S/C24H20N4O4S/c1-16-9-12-19(13-10-16)33(31,32)28-24-23(26-20-7-2-3-8-21(20)27-24)25-18-6-4-5-17(15-18)11-14-22(29)30/h2-15H,1H3,(H,25,26)(H,27,28)(H,29,30)/b14-11+ INCHIAUX=GEHGBJVCVGLZQW-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107905 SCANS=5471 63.96207 6875.0 67.272247 3169.0 68.99527 4041.0 73.9627 3362.0 82.40612 3239.0 95.399597 2908.0 111.848557 2763.0 114.143753 2860.0 118.066437 6865.0 118.663979 2985.0 127.905777 3343.0 155.017273 267039.0 161.893326 3000.0 162.055984 86002.0 174.956696 4544.0 232.087677 27202.0 233.096176 44922.0 259.099213 136993.0 260.108154 27029.0 261.114349 22517.0 263.094025 43875.0 296.051239 4129.0 303.088898 138280.0 304.096832 14404.0 304.394745 3258.0 304.982635 6278.0 305.104431 73141.0 322.887268 6693.0 324.148682 29422.0 332.981567 3816.0 351.161407 13766.0 354.979706 135344.0 355.029388 5035.0 368.140472 72915.0 374.986023 81594.0 394.988464 14319.0 398.974701 5643.0 415.128052 5039.0 418.977478 12983.0 438.981476 16924.0 456.549683 3997.0 459.113525 3761469.0 906.392578 3617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107906 PEPMASS=921.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(3-{[(4-methylphenyl)sulfonyl]amino}quinoxalin-2-yl)amino]phenyl}pr op-2-enoic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N=c2[nH]c3ccccc3nc2Nc2cccc(C=CC(=O)O)c2)cc1 INCHI=InChI=1S/C24H20N4O4S/c1-16-9-12-19(13-10-16)33(31,32)28-24-23(26-20-7-2-3-8-21(20)27-24)25-18-6-4-5-17(15-18)11-14-22(29)30/h2-15H,1H3,(H,25,26)(H,27,28)(H,29,30)/b14-11+ INCHIAUX=GEHGBJVCVGLZQW-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107906 SCANS=5472 87.099419 4081.0 104.282478 4948.0 124.050522 3791.0 136.210876 4816.0 151.908493 3652.0 170.646179 3953.0 235.096283 5067.0 259.098724 20661.0 260.105194 14183.0 261.113983 75799.0 262.120758 17362.0 271.097626 5247.0 287.093903 6299.0 288.101471 34739.0 305.10318 119980.0 306.110565 87328.0 443.118958 32149.0 461.127563 671726.0 511.326813 3971.0 518.902222 4265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107907 PEPMASS=919.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(3-{[(4-methylphenyl)sulfonyl]amino}quinoxalin-2-yl)amino]phenyl}pr op-2-enoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N=c2[nH]c3ccccc3nc2Nc2cccc(C=CC(=O)O)c2)cc1 INCHI=InChI=1S/C24H20N4O4S/c1-16-9-12-19(13-10-16)33(31,32)28-24-23(26-20-7-2-3-8-21(20)27-24)25-18-6-4-5-17(15-18)11-14-22(29)30/h2-15H,1H3,(H,25,26)(H,27,28)(H,29,30)/b14-11+ INCHIAUX=GEHGBJVCVGLZQW-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107907 SCANS=5473 66.749893 4553.0 76.826462 3441.0 78.254433 3562.0 92.385887 4918.0 104.299477 3950.0 129.30072 3928.0 155.016327 6807.0 157.990051 5039.0 177.621933 4254.0 292.896271 3954.0 385.897858 3773.0 459.113281 199858.0 950.353699 3979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107908 PEPMASS=349.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Camptothecin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 INCHIAUX=VSJKWCGYPAHWDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107908 SCANS=5474 50.514969 3113.0 50.906799 3557.0 57.0056 3359.0 57.03392 46714.0 66.739182 4047.0 103.94117 3480.0 107.095512 3545.0 116.787086 3824.0 116.79702 3328.0 134.252274 3291.0 144.150314 3394.0 157.954727 3843.0 168.06813 55119.0 169.075806 21704.0 176.237122 3944.0 181.07605 38962.0 193.236313 3890.0 206.096619 14520.0 208.063019 19271.0 219.093246 20364.0 220.098953 135466.0 221.106842 71902.0 222.077621 12753.0 232.11116 3876.0 235.086563 21671.0 236.093933 6500.0 246.079025 18584.0 247.085098 29464.0 248.09404 269395.0 249.101883 376598.0 249.135605 20519.0 250.073441 58337.0 259.120972 40137.0 260.105957 7143.0 261.139252 25060.0 262.113403 6076.0 263.081909 38783.0 263.112823 4694.0 264.088135 6018.0 272.094055 5864.0 274.073212 77284.0 275.081085 30850.0 275.117737 35533.0 276.090149 20792.0 276.124908 7474.0 277.097046 13258.0 277.132599 187506.0 280.083893 49854.0 285.10434 4403.0 287.117157 38275.0 288.925995 4479.0 289.096313 5925.0 290.104095 13197.0 291.075104 18823.0 291.111145 11461.0 292.08371 71724.0 292.120453 20228.0 293.093719 7433.0 293.127869 4651.0 303.112427 125841.0 304.119324 5049.0 305.127747 2921190.0 319.070587 6539.0 320.078125 346769.0 321.083466 5322.0 321.122986 15858.0 326.235016 4015.0 331.107147 21141.0 341.073486 4162.0 347.434998 8102.0 348.111023 7170.0 349.117554 11518445.0 350.812256 8081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107909 PEPMASS=347.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+)-Camptothecin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 INCHIAUX=VSJKWCGYPAHWDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107909 SCANS=5475 73.966263 2641.0 89.071854 2230.0 104.300819 2513.0 104.30822 2370.0 110.797417 2381.0 118.675278 2985.0 123.045486 20196.0 143.739273 2363.0 167.061646 15040.0 219.092621 2683.0 230.085159 14093.0 246.079529 14212.0 247.087341 19120.0 259.12381 22613.0 278.914703 5956.0 288.091125 48522.0 303.114075 839392.0 318.887421 3031.0 346.879181 5321.0 347.0849 23988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107910 PEPMASS=340.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16FN3O3/c1-11-15(16-10-13(19)5-6-17(16)21-11)7-8-20-18(23)12-3-2-4-14(9-12)22(24)25/h2-6,9-10,21H,7-8H2,1H3,(H,20,23) INCHIAUX=SYQKUQPABHSGQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107910 SCANS=5476 59.46999 2502.0 63.758678 2657.0 80.035881 3009.0 90.023537 2798.0 104.298492 4033.0 108.021873 5598.0 122.024658 55335.0 148.057205 18791.0 165.030731 1796359.0 207.972672 12642.0 210.028091 4504.0 217.078293 17970.0 292.828613 3440.0 333.94101 3136.0 340.110504 5462563.0 347.121521 2942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107911 PEPMASS=342.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16FN3O3/c1-11-15(16-10-13(19)5-6-17(16)21-11)7-8-20-18(23)12-3-2-4-14(9-12)22(24)25/h2-6,9-10,21H,7-8H2,1H3,(H,20,23) INCHIAUX=SYQKUQPABHSGQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107911 SCANS=5477 73.951668 3593.0 82.397552 3673.0 92.377068 4941.0 95.048714 5869.0 135.060776 4819.0 148.056137 14819.0 150.018265 44542.0 150.071213 6128.0 151.038971 1752594.0 152.042343 1291395.0 156.079941 6413.0 157.493652 3725.0 161.063019 74066.0 161.076355 4154.0 162.071564 6164.0 175.078003 24704.0 176.087006 10993198.0 179.056625 4351.0 191.070526 21906.0 192.073624 29589.0 193.060883 200835.0 203.073349 4159.0 272.102661 4585.0 280.070923 14757.0 281.079285 5499.0 293.994202 3403.0 299.091492 8268.0 300.095032 87391.0 300.131958 4190.0 307.089386 16512.0 309.074066 7240.0 314.111816 8696.0 324.029327 5846.0 324.094269 258185.0 325.097565 67620.0 342.126099 2425903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107912 PEPMASS=386.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16FN3O3/c1-11-15(16-10-13(19)5-6-17(16)21-11)7-8-20-18(23)12-3-2-4-14(9-12)22(24)25/h2-6,9-10,21H,7-8H2,1H3,(H,20,23) INCHIAUX=SYQKUQPABHSGQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107912 SCANS=5478 60.547779 2784.0 65.741364 2216.0 74.346581 2901.0 75.508621 2367.0 77.003731 2270.0 92.391983 2540.0 107.657318 2872.0 108.32476 1995.0 112.356682 2267.0 118.674751 2863.0 122.024353 2762.0 136.236038 2675.0 136.352402 3112.0 158.00444 3451.0 165.030685 156510.0 186.079758 2740.0 208.783646 9204.0 236.989761 2408.0 328.486694 2502.0 340.110168 670243.0 386.099335 3070.0 406.939819 2420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107913 PEPMASS=437.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[N-(2-{2-[(2E)-3-(ethoxycarbonyl)prop-2-enoylamino]phenyl}phenyl) carbamoyl]prop-2-enoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=CC(O)=Nc1ccccc1-c1ccccc1N=C(O)C=CC(=O)OCC INCHI=InChI=1S/C24H24N2O6/c1-3-31-23(29)15-13-21(27)25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)26-22(28)14-16-24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,28)/b15-13+,16-14+ INCHIAUX=IFBXZGNMQKYVQK-WXUKJITCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107913 SCANS=5479 53.00275 38469.0 55.018299 274191.0 59.82579 3699.0 71.013092 155977.0 82.145683 4471.0 99.007637 1498295.0 99.043968 71349.0 117.018097 15748.0 127.038841 1379613.0 131.345718 3589.0 157.972778 4876.0 167.073166 16503.0 168.080948 27007.0 168.231705 3718.0 185.106705 51157.0 195.091568 18712.0 204.080368 15578.0 219.091278 326933.0 220.074814 56779.0 220.099228 46552.0 221.106506 14819.0 237.101837 45927.0 246.078339 6041.0 247.08606 964947.0 248.070038 20963.0 257.069824 4805.0 265.096558 1433403.0 266.077545 3873.0 271.085052 8733.0 273.06778 4636.0 275.08017 17718.0 275.112976 4856.0 281.069214 14075.0 282.079041 5656.0 283.083923 6456.0 291.827057 4336.0 292.119904 5908.0 293.127747 5815689.0 299.080536 85383.0 303.075043 6139.0 309.064423 69244.0 311.138031 196583.0 313.816315 4051.0 317.091339 79420.0 321.122406 55318.0 321.159882 7774.0 327.075623 155840.0 327.116333 8403.0 345.085083 240283.0 345.123718 21872.0 355.106201 73873.0 363.086975 53837.0 363.139465 76726.0 373.117615 120901.0 374.217834 4166.0 391.127686 644817.0 395.15979 61572.0 396.138733 7166.0 401.148163 23291.0 419.159058 1230861.0 437.169556 4145310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107914 PEPMASS=435.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[N-(2-{2-[(2E)-3-(ethoxycarbonyl)prop-2-enoylamino]phenyl}phenyl) carbamoyl]prop-2-enoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=CC(O)=Nc1ccccc1-c1ccccc1N=C(O)C=CC(=O)OCC INCHI=InChI=1S/C24H24N2O6/c1-3-31-23(29)15-13-21(27)25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)26-22(28)14-16-24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,28)/b15-13+,16-14+ INCHIAUX=IFBXZGNMQKYVQK-WXUKJITCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107914 SCANS=5480 57.033901 3994.0 64.702301 2922.0 69.034073 11220.0 70.029167 6874.0 71.013443 318088.0 71.049759 17938.0 75.170753 2974.0 78.243736 2789.0 81.034332 39779.0 82.417801 3523.0 84.021156 12874.0 92.396568 3011.0 95.013634 5931.0 96.008987 59996.0 96.993027 5171.0 99.04496 29692.0 107.013947 26593.0 109.029716 6511.0 115.039917 18064.0 118.678543 4193.0 124.016457 41158.0 125.023811 16287.0 125.060516 3745.0 131.947327 3017.0 136.253571 3074.0 139.003601 4237.0 142.050842 87070.0 143.034851 653662.0 149.995605 16709.0 153.055634 170929.0 166.066055 198077.0 167.034958 4225.0 193.07843 4130.0 197.04509 14765.0 209.072159 40655.0 217.077011 20369.0 219.092514 26963.0 235.085541 3704.0 243.093689 24217.0 245.072205 23549.0 246.057877 3386.0 256.077118 12665.0 271.088501 55931.0 273.102875 13384.0 289.09845 6079.0 291.113129 58169.0 299.082214 120932.0 304.096863 4949.0 309.123657 32634.0 316.086761 3918.0 335.103363 3794.0 343.070404 5308.0 345.123993 32851.0 360.074554 14523.0 389.113647 136773.0 435.155884 3961135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107915 PEPMASS=459.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[N-(2-{2-[(2E)-3-(ethoxycarbonyl)prop-2-enoylamino]phenyl}phenyl) carbamoyl]prop-2-enoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=CC(O)=Nc1ccccc1-c1ccccc1N=C(O)C=CC(=O)OCC INCHI=InChI=1S/C24H24N2O6/c1-3-31-23(29)15-13-21(27)25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)26-22(28)14-16-24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,28)/b15-13+,16-14+ INCHIAUX=IFBXZGNMQKYVQK-WXUKJITCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107915 SCANS=5481 56.604279 2640.0 61.698811 2657.0 72.178978 2822.0 75.751762 3209.0 89.019028 2775.0 93.834167 2655.0 128.012466 3266.0 136.219513 3011.0 172.349533 3126.0 190.707138 3833.0 245.816025 2988.0 262.075104 3167.0 385.118774 4458.0 417.141876 5937.0 431.118225 23879.0 456.738617 3164.0 459.151917 4586338.0 477.166321 4643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107916 PEPMASS=471.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[N-(2-{2-[(2E)-3-(ethoxycarbonyl)prop-2-enoylamino]phenyl}phenyl) carbamoyl]prop-2-enoate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=CC(O)=Nc1ccccc1-c1ccccc1N=C(O)C=CC(=O)OCC INCHI=InChI=1S/C24H24N2O6/c1-3-31-23(29)15-13-21(27)25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)26-22(28)14-16-24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,28)/b15-13+,16-14+ INCHIAUX=IFBXZGNMQKYVQK-WXUKJITCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107916 SCANS=5482 53.26506 2165.0 55.909142 2294.0 58.256771 2619.0 61.267349 2296.0 68.995323 4242.0 71.013573 23849.0 82.413757 2440.0 92.390488 3300.0 92.397034 3606.0 102.666649 2494.0 104.371834 2316.0 112.985588 55266.0 118.677597 2462.0 142.051193 4901.0 143.034622 50560.0 151.874542 2874.0 153.055252 15306.0 166.066162 5876.0 168.186142 2320.0 180.878189 2357.0 291.114105 3198.0 299.084412 9621.0 316.983612 3042.0 366.979919 12848.0 386.987457 3487.0 389.108795 2811.0 435.155548 461746.0 450.979034 3988.0 470.982635 18887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107917 PEPMASS=477.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Panaxatriol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30-/m0/s1 INCHIAUX=QFJUYMMIBFBOJY-AQIAMZLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107917 SCANS=5483 54.325031 24659.0 55.05463 52621.0 57.070309 157982.0 59.049591 177829.0 59.781769 27143.0 67.05452 677017.0 69.070168 859213.0 71.049393 53425.0 71.085762 128075.0 73.967842 37548.0 79.05439 296179.0 81.070061 3388031.0 83.085587 401482.0 85.064873 43947.0 91.054398 149612.0 93.069862 614135.0 95.085503 3783501.0 97.064774 34005.0 97.101067 230510.0 99.080353 3870027.0 105.069717 710654.0 107.085373 1882903.0 109.101067 9348875.0 109.388168 26816.0 111.080299 191327.0 111.116791 235111.0 117.069794 31028.0 119.085342 1345611.0 121.101044 1842435.0 123.116638 4935114.0 125.095619 41029.0 127.111557 10262460.0 131.085434 182722.0 131.229141 24724.0 133.101013 1714701.0 135.080353 61849.0 135.116638 1193434.0 136.233414 37455.0 137.095886 176505.0 137.132034 332063.0 139.111862 215411.0 143.085052 37877.0 145.100983 708880.0 145.113312 43793.0 147.116592 1834315.0 149.096115 52805.0 149.132294 864691.0 151.111572 453812.0 151.147415 60905.0 153.127457 35128.0 153.202744 28434.0 157.100891 112501.0 159.116684 731194.0 161.132126 1963902.0 163.111938 53908.0 163.147614 751300.0 165.127441 113763.0 165.161926 31163.0 169.100937 43239.0 169.121658 51904.0 171.116333 230071.0 173.132324 640581.0 175.147629 661994.0 177.127106 168565.0 177.163422 331816.0 179.143082 161668.0 183.115891 51096.0 185.132339 378351.0 187.147766 2351486.0 189.163254 1405757.0 191.14299 56993.0 191.178864 247463.0 193.156937 44637.0 197.131729 101895.0 199.147263 303453.0 201.163132 560750.0 203.143448 158060.0 203.179047 2224017.0 205.158249 655853.0 205.194565 131881.0 207.173843 1956274.0 211.147888 111700.0 213.162674 296274.0 213.740906 33365.0 215.17894 874524.0 217.157822 99816.0 217.194595 3284674.0 219.173981 125793.0 219.21048 119657.0 221.188858 157553.0 223.170013 63536.0 225.163773 149852.0 227.177628 288283.0 229.195175 245769.0 231.17334 124625.0 231.210159 174411.0 233.189697 459946.0 235.205414 142658.0 237.162842 39450.0 239.178604 190421.0 241.193954 246580.0 243.173798 26207.0 243.209808 232092.0 245.19043 56734.0 245.226273 185367.0 253.193573 197394.0 255.209686 283999.0 257.190216 134961.0 257.226532 250131.0 259.204865 261270.0 259.240753 120085.0 261.219757 41723.0 265.195282 61671.0 267.209534 130692.0 269.224487 271534.0 271.20517 157510.0 271.241791 247636.0 273.221436 203018.0 273.257629 92671.0 279.211334 90216.0 281.224457 307265.0 283.238861 293597.0 285.220703 128375.0 287.236084 28119.0 293.226288 117632.0 295.240814 225879.0 297.222473 41846.0 297.25592 188972.0 299.236267 159136.0 301.25058 171117.0 307.243805 31080.0 309.255707 120441.0 311.235474 105233.0 311.272705 158553.0 313.250885 245594.0 315.268433 110157.0 321.257324 42233.0 323.273346 58705.0 325.289368 28830.0 327.267975 136433.0 329.284119 59440.0 335.272034 137089.0 337.289001 140122.0 339.265839 44965.0 341.283264 57623.0 345.278168 113274.0 349.287994 642169.0 363.301178 45065.0 365.320862 276948.0 367.29837 1058109.0 383.330048 430328.0 385.308472 433983.0 403.318115 36808.0 405.350525 3223645.0 423.360779 8794971.0 441.371429 8191570.0 459.38205 11521226.0 477.392792 22517318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107918 PEPMASS=459.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Panaxatriol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30-/m0/s1 INCHIAUX=QFJUYMMIBFBOJY-AQIAMZLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107918 SCANS=5484 50.245628 4234.0 53.03944 4507.0 55.054649 46051.0 57.07021 40080.0 59.04607 9183.0 59.04948 221307.0 65.3144 3864.0 67.054543 137811.0 67.686974 4072.0 69.033737 6162.0 69.070152 317248.0 69.812233 4378.0 71.049347 31194.0 71.08577 35664.0 78.683907 4378.0 79.054352 60264.0 81.070007 564497.0 83.048538 4383.0 83.085632 143912.0 85.064941 27496.0 85.101303 8024.0 91.054253 45495.0 93.069839 198347.0 95.085457 746262.0 97.064774 23018.0 97.101059 56397.0 99.080276 448176.0 105.069702 174730.0 107.08532 502609.0 109.06456 49173.0 109.101013 1325680.0 111.080338 52033.0 111.1166 97855.0 113.095879 75151.0 117.069633 8396.0 119.085327 525902.0 121.090714 9500.0 121.100922 424688.0 123.080177 31678.0 123.116562 792743.0 125.096268 23484.0 125.132278 5933.0 127.100517 7797.0 127.111458 372186.0 131.085342 68957.0 133.100952 686244.0 135.080002 22842.0 135.116531 350539.0 136.238037 4178.0 137.09581 65731.0 137.132294 108534.0 139.111496 85371.0 141.127106 10671.0 143.085434 16885.0 145.100906 272615.0 147.116501 374384.0 149.095383 33128.0 149.132233 221313.0 151.111435 142007.0 151.124115 7481.0 151.14772 32774.0 153.126999 33543.0 157.101089 55177.0 158.10878 5283.0 159.116501 210470.0 161.132095 366738.0 163.11171 50708.0 163.147766 227224.0 165.127274 30197.0 165.1633 10055.0 167.144073 5483.0 169.100937 8642.0 169.122391 17268.0 169.970932 5198.0 171.11647 73614.0 172.124725 7943.0 173.132172 183396.0 175.111374 9445.0 175.147751 207544.0 177.127121 38192.0 177.163452 141004.0 179.143082 41015.0 179.179153 18610.0 183.116653 23955.0 185.132278 108808.0 187.147644 648416.0 189.127396 18719.0 189.163269 345289.0 191.14267 47835.0 191.178955 77165.0 193.158234 26268.0 193.194427 9936.0 195.117142 4782.0 197.132156 30515.0 199.147781 78550.0 201.163177 150660.0 203.145721 50848.0 203.178925 312429.0 205.158432 180965.0 205.191772 37194.0 207.173782 237921.0 211.148605 42032.0 213.163239 81971.0 215.178772 270682.0 217.157593 27431.0 217.19458 338652.0 219.173553 53863.0 219.209595 34907.0 221.189529 162805.0 223.147415 9249.0 223.170578 8043.0 225.163132 29698.0 227.178421 59740.0 229.194611 91590.0 231.17421 22540.0 231.210052 49412.0 233.189377 98453.0 235.204361 55016.0 237.162811 20417.0 239.179703 38651.0 241.194458 86056.0 243.209167 65263.0 245.190201 25381.0 245.224945 44558.0 253.194824 49149.0 255.209534 75089.0 257.190277 37817.0 257.226379 67960.0 259.205139 53621.0 259.241608 21215.0 261.219513 8969.0 267.209595 29350.0 269.193237 9364.0 269.225433 75113.0 271.205872 30118.0 271.241547 69349.0 273.220551 36165.0 273.255981 19787.0 275.235596 9058.0 279.210297 11376.0 281.224976 40679.0 283.241943 43485.0 285.220245 26382.0 285.257812 22115.0 287.236786 19485.0 289.252472 21710.0 293.225159 37254.0 295.241852 70530.0 297.220459 14988.0 297.257294 42599.0 299.235809 25769.0 301.252258 31075.0 309.255859 18377.0 311.235535 25764.0 311.27301 73987.0 313.25058 55195.0 315.268616 20186.0 321.257385 27418.0 323.273895 24515.0 325.287231 7698.0 327.269531 42312.0 329.244019 8895.0 329.282959 57848.0 331.261353 7753.0 335.27301 28884.0 337.288239 44208.0 339.266724 30860.0 339.305145 7675.0 341.28537 18956.0 345.278625 6327.0 347.25708 22318.0 349.285675 45676.0 353.281219 19158.0 355.300751 17268.0 357.275269 7611.0 363.301117 6562.0 365.319519 123594.0 367.298462 68898.0 371.292847 9304.0 383.330536 106442.0 385.308899 32241.0 395.369354 6217.0 403.320679 24373.0 405.350433 441668.0 423.360687 1248314.0 441.29892 7772.0 441.371155 867879.0 459.381958 15222686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107919 PEPMASS=442.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{5-[3-(trifluoromethyl)phenyl]-2-furyl}-1,3,5,7,8,9,10-heptahydropyrimidino[ 4,5-b]quinoline-2,4,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CCCC2=C1C(c1ccc(-c3cccc(C(F)(F)F)c3)o1)c1c(O)nc(O)nc1N2 INCHI=InChI=1S/C22H16F3N3O4/c23-22(24,25)11-4-1-3-10(9-11)14-7-8-15(32-14)17-16-12(5-2-6-13(16)29)26-19-18(17)20(30)28-21(31)27-19/h1,3-4,7-9,17H,2,5-6H2,(H3,26,27,28,30,31) INCHIAUX=ALTHFZGWMKPLDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107919 SCANS=5485 63.08963 3270.0 77.641708 4713.0 118.67823 3988.0 126.169212 3737.0 129.873444 3652.0 145.027023 52747.0 169.027115 263571.0 186.067154 14608.0 187.05159 199213.0 189.016785 23202.0 209.951813 10627.0 211.037735 247641.0 230.057281 5505992.0 373.112183 3627.0 374.36908 3741.0 399.095581 73226.0 424.092285 4961.0 442.10257 9505171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107920 PEPMASS=885.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{5-[3-(trifluoromethyl)phenyl]-2-furyl}-1,3,5,7,8,9,10-heptahydropyrimidino[ 4,5-b]quinoline-2,4,6-trione CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CCCC2=C1C(c1ccc(-c3cccc(C(F)(F)F)c3)o1)c1c(O)nc(O)nc1N2 INCHI=InChI=1S/C22H16F3N3O4/c23-22(24,25)11-4-1-3-10(9-11)14-7-8-15(32-14)17-16-12(5-2-6-13(16)29)26-19-18(17)20(30)28-21(31)27-19/h1,3-4,7-9,17H,2,5-6H2,(H3,26,27,28,30,31) INCHIAUX=ALTHFZGWMKPLDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107920 SCANS=5486 65.95723 4395.0 66.756073 4441.0 73.967934 6336.0 82.414597 4681.0 92.395241 6600.0 104.304802 6872.0 145.026825 28719.0 169.02713 75015.0 187.05162 43946.0 187.749191 5521.0 189.0168 5874.0 207.68869 16401.0 211.037399 88869.0 230.057022 2347855.0 303.222351 5276.0 316.572113 4282.0 365.836365 4458.0 399.095764 35694.0 442.102478 4679925.0 470.179565 4662.0 885.213135 375176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107921 PEPMASS=466.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{5-[3-(trifluoromethyl)phenyl]-2-furyl}-1,3,5,7,8,9,10-heptahydropyrimidino[ 4,5-b]quinoline-2,4,6-trione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CCCC2=C1C(c1ccc(-c3cccc(C(F)(F)F)c3)o1)c1c(O)nc(O)nc1N2 INCHI=InChI=1S/C22H16F3N3O4/c23-22(24,25)11-4-1-3-10(9-11)14-7-8-15(32-14)17-16-12(5-2-6-13(16)29)26-19-18(17)20(30)28-21(31)27-19/h1,3-4,7-9,17H,2,5-6H2,(H3,26,27,28,30,31) INCHIAUX=ALTHFZGWMKPLDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107921 SCANS=5487 52.71246 2939.0 57.379169 2422.0 66.699501 2647.0 66.748756 2943.0 70.125893 3097.0 104.294403 2699.0 136.221039 3573.0 238.280212 2507.0 254.053452 79471.0 281.527344 3024.0 349.610321 2867.0 466.098328 2501525.0 484.108826 137942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107922 PEPMASS=276.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-10(15)6-14-11(16)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=BQCHYYSNTUWIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107922 SCANS=5488 52.138531 2279.0 55.401718 2810.0 58.960972 3931.0 73.945587 2956.0 82.392677 3179.0 84.984444 3294.0 99.986954 14127.0 104.276604 3513.0 108.984123 2959.0 111.111214 2840.0 144.960831 4059.0 145.229263 2713.0 172.369232 3909.0 172.955505 4288534.0 173.544601 3819.0 185.986893 19046.0 190.965485 44005.0 201.981964 625433.0 211.983658 13855.0 215.955322 2926.0 219.99231 15123.0 229.976715 1184860.0 252.873489 5626.0 258.007843 66525.0 262.040802 6040.0 276.018494 241181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107923 PEPMASS=298.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-10(15)6-14-11(16)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=BQCHYYSNTUWIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107923 SCANS=5489 82.38784 2599.0 85.943863 2683.0 128.168015 2173.0 172.955307 11569.0 174.952438 2835.0 205.898376 2333.0 287.091431 2176.0 298.000336 628349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107924 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxy-2-methoxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+ INCHIAUX=ODLVGCCGMXGMGZ-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107924 SCANS=5490 56.279659 2644.0 62.340672 2958.0 63.977211 2925.0 81.033699 6090.0 82.409973 3819.0 91.055077 2982.0 104.298759 2609.0 105.069809 89567.0 107.048958 13326.0 114.235153 2885.0 115.054733 2962.0 118.041252 5651.0 118.668358 3036.0 121.065002 5054.0 123.043869 180254.0 133.06459 21055.0 135.043915 13054.0 137.023193 1558467.0 146.036148 26648.0 147.043564 2916.0 155.034164 4655.0 161.059525 2004529.0 163.038177 43192.0 165.054932 5581.0 169.064453 19315.0 183.080688 10353.0 194.598373 3312.0 197.059296 51958.0 201.090988 16238.0 211.07457 14916.0 229.085541 214318.0 241.049591 4416.0 248.12204 4411.0 253.086365 3736.0 256.072357 33815.0 270.210419 3394.0 271.095886 1864931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107925 PEPMASS=269.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxy-2-methoxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+ INCHIAUX=ODLVGCCGMXGMGZ-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107925 SCANS=5491 52.83955 2513.0 53.253288 2473.0 66.756287 3327.0 68.998047 4823.0 73.967598 3622.0 79.018929 4988.0 79.684898 2745.0 80.026337 2915.0 80.78463 2503.0 90.558113 2617.0 91.018806 31389.0 95.013649 5657.0 107.013847 153747.0 108.02169 85561.0 109.029243 17376.0 117.034126 3382.0 123.008873 49648.0 123.045303 2848.0 124.016617 2976.0 135.008682 85193.0 136.016464 325084.0 148.016846 22098.0 153.019379 24589.0 158.002045 3030.0 161.024521 41396.0 180.006271 13877.0 182.986237 3790.0 185.426605 2886.0 193.065887 21783.0 195.045944 9943.0 200.880569 25044.0 209.060837 10395.0 213.056137 11658.0 225.091064 5733.0 227.070724 29688.0 237.055542 112571.0 253.050079 9964.0 254.057999 6500.0 268.989197 79871.0 269.08197 4260827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107926 PEPMASS=269.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxy-2-methoxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+ INCHIAUX=ODLVGCCGMXGMGZ-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107926 SCANS=5492 67.018509 3960.0 68.998001 12697.0 69.034286 5667.0 71.235298 3204.0 74.189323 2615.0 79.018738 6301.0 80.026672 11625.0 91.01889 54204.0 91.833313 2723.0 95.013924 15020.0 107.013893 288944.0 108.021713 177295.0 109.029427 36873.0 117.034988 5047.0 122.999817 3225.0 123.008781 89096.0 123.045013 3892.0 124.016251 16417.0 133.028976 3632.0 135.00882 156651.0 136.016525 608101.0 145.028824 3488.0 148.01651 40776.0 153.019104 46118.0 160.097015 2996.0 161.024445 72556.0 180.00676 23843.0 182.583237 3206.0 184.882385 2962.0 193.065857 36113.0 195.045319 31081.0 200.879776 20336.0 209.060989 16815.0 209.721039 4927.0 213.055405 23964.0 225.091537 13919.0 227.071228 35118.0 237.028442 6592.0 237.055603 183837.0 240.36586 2895.0 253.051468 19425.0 254.058502 21044.0 269.081879 5595436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107927 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxy-2-methoxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+ INCHIAUX=ODLVGCCGMXGMGZ-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107927 SCANS=5493 51.754509 2849.0 55.018459 3081.0 65.007431 2742.0 79.054771 3293.0 81.033974 7140.0 91.054489 4169.0 92.357826 4893.0 105.07 163953.0 107.049629 27438.0 111.044228 5075.0 115.054359 4851.0 118.041344 7549.0 118.632301 4548.0 121.06459 12917.0 123.044144 315752.0 133.065125 31982.0 135.044327 28255.0 137.023529 2732300.0 139.038544 4728.0 146.036331 62571.0 147.044357 6105.0 148.051956 5115.0 155.033936 21267.0 157.065521 3776.0 161.059875 3607844.0 163.039108 75228.0 163.064774 3447.0 165.054626 6287.0 165.069397 3993.0 169.065186 41702.0 177.319946 3658.0 183.080048 14064.0 197.05983 90775.0 201.09111 27868.0 202.032623 3379.0 211.075134 19098.0 229.085983 403294.0 238.064529 4126.0 241.050629 4355.0 253.084717 5035.0 256.072723 46608.0 271.096283 3151238.0 271.31842 31437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107928 PEPMASS=385.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxy-3-methoxyphenyl)-4-phenyl-2-thioxo-1,3,6-trihydropyrimidine -5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C20H20N2O4S/c1-3-26-19(24)16-17(12-7-5-4-6-8-12)21-20(27)22-18(16)13-9-10-14(23)15(11-13)25-2/h4-11,18,23H,3H2,1-2H3,(H2,21,22,27) INCHIAUX=NCLGVWTUJZAGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107928 SCANS=5494 50.30167 3488.0 52.605251 2635.0 54.58952 3328.0 64.645203 3018.0 77.017174 24340.0 82.403053 3130.0 89.023842 3538.0 103.054207 3439.0 104.0495 140809.0 105.033722 26438.0 108.672623 3590.0 111.044342 3329.0 111.985184 22129.0 117.033531 7697.0 125.059769 39657.0 129.033524 42870.0 136.209579 3617.0 145.028549 221786.0 146.059525 25898.0 152.070374 34234.0 153.054855 98366.0 156.044189 48998.0 161.193298 3562.0 164.016449 5449.0 169.031876 47799.0 170.023529 5461.0 171.055664 50715.0 174.055023 184235.0 175.075912 3360.0 177.054764 968257.0 181.085983 267849.0 184.075897 13351.0 186.056 5073.0 187.032852 18466.0 188.016373 5296.0 189.065506 30154.0 192.046921 14603.0 194.027374 27783.0 202.049667 7165.0 202.086624 13954.0 215.027435 170021.0 216.01152 14690.0 217.097061 91649.0 222.066605 7096.0 233.037964 149737.0 237.091141 226705.0 244.042755 134398.0 250.063278 19945.0 252.101913 724905.0 261.069244 841951.0 263.07074 44100.0 264.079834 3804.0 265.085968 840412.0 280.096863 519538.0 281.081085 5087.0 282.11438 4249.0 297.0578 15714.0 309.112091 1455298.0 311.086456 4097.0 322.053864 66011.0 326.138641 745212.0 339.079681 61938.0 368.094971 248099.0 385.121613 3000196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107929 PEPMASS=383.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxy-3-methoxyphenyl)-4-phenyl-2-thioxo-1,3,6-trihydropyrimidine -5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C20H20N2O4S/c1-3-26-19(24)16-17(12-7-5-4-6-8-12)21-20(27)22-18(16)13-9-10-14(23)15(11-13)25-2/h4-11,18,23H,3H2,1-2H3,(H2,21,22,27) INCHIAUX=NCLGVWTUJZAGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107929 SCANS=5495 57.975201 771673.0 60.554192 2395.0 61.68243 2393.0 64.628807 2638.0 66.75882 2723.0 77.534081 2606.0 79.144081 2488.0 80.684822 2315.0 103.269211 2256.0 120.856331 2430.0 158.007645 2842.0 169.041382 3488.0 175.040588 5312.0 175.498703 3090.0 217.368011 2516.0 220.09877 2247.0 246.933182 3298.0 267.033508 2767.0 286.818481 2534.0 292.097748 3847.0 293.082031 3330.0 308.092285 15724.0 309.100159 2813.0 324.123779 59370.0 334.096771 16522.0 337.062927 2748.0 349.119354 75260.0 382.987579 12103.0 383.107086 154616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107930 PEPMASS=360.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C19H21NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=MUZUXRFKLNSQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107930 SCANS=5496 53.03907 4370.0 54.291672 2719.0 65.038803 3100.0 66.750458 2944.0 69.033562 2971.0 79.054443 22372.0 81.033798 12454.0 81.070053 14569.0 82.409714 3855.0 96.057007 3727.0 97.563812 2825.0 102.739853 2767.0 104.296547 3268.0 109.064613 25414.0 111.080643 6247.0 113.022903 12225.0 120.080688 79476.0 122.036247 15441.0 123.249657 3331.0 124.052048 23571.0 128.04657 19724.0 139.075485 72830.0 141.018219 20943.0 143.070374 5235.0 146.439087 2954.0 152.046753 74259.0 156.04187 29747.0 185.080658 14454.0 195.065109 5756776.0 195.770508 4504.0 314.138947 6300.0 360.143463 94344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107931 PEPMASS=358.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C19H21NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=MUZUXRFKLNSQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107931 SCANS=5497 66.760551 3926.0 74.894547 2418.0 91.055206 13339.0 92.403839 3701.0 93.034149 2807.0 102.034752 4321.0 104.312912 2995.0 113.375137 2691.0 125.025177 2971.0 125.99649 3382.0 137.99614 5899.0 146.061172 19834.0 147.045151 104919.0 147.057785 5364.0 153.02005 19925.0 153.032104 3011.0 153.055878 45116.0 158.014786 2813.0 167.035065 3565.0 168.04277 3254.0 193.037979 37334.0 195.054916 4764.0 208.061584 295227.0 210.077194 227782.0 211.061127 3276.0 211.201599 5414.0 223.087158 3013.0 236.094131 3726.0 267.06665 6373.0 284.093536 5572.0 298.109283 14980.0 299.11673 17189.0 312.12326 4496.0 314.096527 4954.0 314.140076 480189.0 358.130096 2528401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107932 PEPMASS=382.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C19H21NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=MUZUXRFKLNSQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107932 SCANS=5498 50.079109 3196.0 52.88636 3036.0 56.049339 2620.0 56.431511 2894.0 62.901051 2354.0 62.993919 2452.0 99.891563 2826.0 142.062607 21522.0 195.06517 27054.0 210.833527 5431.0 228.684433 3579.0 235.057037 39018.0 243.897781 3460.0 309.094971 2585.0 350.291229 3300.0 364.11441 5342.0 382.125885 3389992.0 395.219696 2711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107933 PEPMASS=717.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C19H21NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=MUZUXRFKLNSQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107933 SCANS=5499 51.40958 3831.0 51.81599 3568.0 59.56152 4321.0 73.524727 3977.0 91.055061 8043.0 102.035179 4311.0 104.306137 5599.0 107.051819 5088.0 136.232864 5491.0 146.061432 17396.0 147.045349 109073.0 153.019623 19001.0 153.055679 75792.0 193.038391 25049.0 195.054916 5039.0 208.061752 404881.0 210.077454 300015.0 211.061569 5770.0 263.490234 4058.0 267.06723 16522.0 282.091553 6237.0 284.093231 18162.0 298.108429 25031.0 299.116974 23075.0 314.139954 340244.0 358.130127 6189129.0 364.874634 4085.0 568.542236 4314.0 687.689636 4241.0 717.27771 8621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107934 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107934 SCANS=5500 67.054573 106802.0 69.033813 24790.0 69.070267 132440.0 71.049469 130517.0 75.023033 18390.0 77.578667 15770.0 77.599312 15737.0 79.054459 101720.0 81.070152 439233.0 82.391243 16934.0 83.049339 320832.0 83.085831 32881.0 85.06498 2193704.0 91.054382 86263.0 92.368156 28058.0 93.069847 333887.0 95.085617 623973.0 97.064827 4497345.0 99.043869 62942.0 99.080307 79914.0 105.069717 333607.0 107.049469 30861.0 107.085449 575014.0 109.064713 158182.0 109.101173 315335.0 111.080116 90726.0 113.0961 32811.0 117.069733 28057.0 119.07621 34216.0 119.085518 653665.0 121.064743 304246.0 121.100983 396963.0 123.080368 816617.0 123.11647 90886.0 125.095673 33245.0 129.069962 26758.0 131.085342 262295.0 131.236053 18709.0 133.065353 22293.0 133.101013 633774.0 135.080353 3869151.0 135.116745 332920.0 137.058975 81090.0 137.096008 2536557.0 139.111969 29661.0 143.085434 104735.0 145.10112 587645.0 147.080688 132128.0 147.116684 547914.0 149.095917 346321.0 149.132553 192068.0 151.111633 221014.0 155.085388 80775.0 157.101151 383186.0 159.080261 35117.0 159.116592 649904.0 161.096161 361993.0 161.132416 371133.0 163.111603 352637.0 163.147598 66272.0 169.100891 209859.0 171.116699 545446.0 173.096878 129847.0 173.132294 751977.0 175.111679 516349.0 175.148361 201936.0 177.016861 24367.0 177.127396 785932.0 177.16275 25705.0 179.106186 21243.0 179.142746 40805.0 181.101212 26545.0 183.116699 265471.0 185.096191 76569.0 185.132202 392553.0 187.111832 438303.0 187.147949 300593.0 189.127213 790083.0 189.162781 32464.0 191.142868 352569.0 193.122726 18706.0 193.158508 41965.0 195.116989 106948.0 197.131805 209766.0 199.111526 86940.0 199.14798 313498.0 201.127411 201543.0 201.162476 302795.0 203.142776 403114.0 203.177216 26155.0 205.158401 88316.0 207.684891 18205.0 209.132507 142508.0 211.112244 38319.0 211.147934 230649.0 213.12851 128067.0 213.163986 265768.0 215.142792 255542.0 215.180069 32182.0 217.158325 265724.0 219.173615 124711.0 221.132935 32958.0 223.147858 93757.0 225.12674 91558.0 225.163361 653427.0 227.142258 177339.0 227.179459 251368.0 229.157364 152526.0 231.173965 452185.0 235.146744 129131.0 239.143341 142584.0 239.179123 110759.0 241.158356 229205.0 241.192627 28871.0 243.174118 519769.0 245.189468 194874.0 249.163345 111375.0 251.179565 344724.0 253.158447 452737.0 255.174057 41986.0 257.153137 180725.0 257.189392 191647.0 263.178253 23275.0 265.195038 166581.0 266.202911 22783.0 267.173889 237297.0 267.209991 662797.0 269.189514 624020.0 271.170319 22745.0 275.162354 202803.0 281.189362 210634.0 281.225769 125608.0 283.206024 307500.0 285.220886 1302653.0 291.210236 477010.0 299.19928 71405.0 301.21463 65536.0 309.220673 3320040.0 311.578217 17568.0 327.231201 9108893.0 345.241821 39073736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107935 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107935 SCANS=5501 50.085369 7606.0 55.054871 9381.0 67.054764 52253.0 69.033943 11846.0 69.070396 54516.0 71.049606 58534.0 73.931793 7974.0 75.894753 6917.0 79.054482 49070.0 81.070183 187666.0 83.049477 112235.0 83.085823 8836.0 85.06501 947673.0 91.054466 41516.0 92.353607 13216.0 93.070007 136740.0 95.049438 10905.0 95.085632 254418.0 97.064857 1877372.0 99.04425 28162.0 99.080566 17975.0 100.374657 7046.0 103.191704 7028.0 105.069893 145686.0 107.049187 11682.0 107.08551 235994.0 109.064667 91586.0 109.101173 132670.0 109.129471 7129.0 111.08049 45732.0 113.096191 14557.0 117.069733 17614.0 119.076271 14840.0 119.085579 292386.0 121.064796 129985.0 121.101257 149371.0 123.080399 365347.0 123.11705 48586.0 125.096237 15855.0 131.085419 116724.0 133.10112 278863.0 135.080444 1593473.0 135.116776 150152.0 137.059723 43338.0 137.09613 1120665.0 137.416077 7432.0 143.085403 68354.0 145.101181 244439.0 147.080856 52504.0 147.116791 229311.0 149.09613 141884.0 149.132523 80954.0 149.157791 7924.0 151.111588 76103.0 157.101318 156306.0 159.080933 12635.0 159.11673 288842.0 161.096146 152272.0 161.132217 153269.0 163.111588 139723.0 163.147873 30365.0 165.127182 15408.0 169.101105 115827.0 171.116821 239597.0 173.096649 56993.0 173.132385 328299.0 175.11174 195896.0 175.148209 103644.0 177.127502 355304.0 179.105057 8149.0 179.143082 18857.0 181.102036 13126.0 183.116776 116308.0 185.096863 29410.0 185.132294 156403.0 187.111801 213999.0 187.147827 126681.0 189.108643 16965.0 189.127396 352255.0 189.161499 26264.0 191.143112 162814.0 193.122955 18274.0 193.159393 26478.0 195.116837 36335.0 197.132507 89504.0 199.112335 38301.0 199.147949 137647.0 201.127762 83772.0 201.163025 110572.0 203.143204 174354.0 205.123535 7627.0 205.158829 47268.0 207.116516 11891.0 209.132523 69105.0 211.147736 106121.0 213.127869 50896.0 213.163116 137501.0 215.143097 115534.0 215.179703 8840.0 217.159271 107793.0 219.173843 48170.0 221.132416 12009.0 223.14827 51883.0 224.158218 11163.0 225.12767 34769.0 225.163788 250895.0 227.143326 64697.0 227.179276 115312.0 229.158173 59058.0 231.174255 184953.0 235.147537 46209.0 237.164383 15522.0 239.142883 58748.0 239.178345 58099.0 241.15889 106506.0 241.194992 16628.0 243.174164 224749.0 245.189301 99490.0 249.163162 45988.0 251.179199 165413.0 253.158051 184616.0 255.174835 13820.0 257.154236 91644.0 257.18927 77043.0 265.195862 80060.0 267.174408 114475.0 267.210785 263875.0 269.18988 295351.0 271.166718 10277.0 275.163086 85784.0 281.190033 81320.0 281.227051 43559.0 283.205475 125260.0 285.221008 579276.0 291.210724 200301.0 299.200867 47196.0 299.235931 11868.0 301.216217 12540.0 309.220947 1485960.0 327.231445 3868465.0 345.242157 15552317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107936 PEPMASS=389.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107936 SCANS=5502 56.17498 1928.0 64.581909 2206.0 92.397614 3538.0 96.687111 2227.0 104.30851 2574.0 136.238846 3377.0 148.573151 2653.0 204.990387 2803.0 282.98114 5056.0 304.982361 35099.0 324.988739 10557.0 328.984253 4022.0 348.980835 11250.0 368.980164 13234.0 388.985352 36497.0 389.230682 9412.0 439.19931 2204.0 574.457275 2605.0 663.468628 2460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107937 PEPMASS=327.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107937 SCANS=5503 51.511379 2379.0 63.15794 2619.0 64.868156 2240.0 69.070107 3812.0 71.049721 4046.0 72.799423 2620.0 81.070107 15248.0 83.049332 13607.0 85.065079 75417.0 93.069862 10992.0 95.085777 24314.0 97.06488 65395.0 98.984283 66894.0 105.069733 6175.0 107.085564 19620.0 109.064484 2714.0 109.10096 14936.0 119.085762 23946.0 121.064934 10411.0 121.10125 13161.0 123.080093 24006.0 131.08519 5500.0 133.100906 17872.0 135.080521 74670.0 135.116287 10610.0 136.175308 2751.0 137.096161 39555.0 145.100983 21196.0 147.080383 3876.0 147.116608 16772.0 149.095566 12950.0 149.13353 3189.0 151.111847 5749.0 157.100876 13500.0 159.116989 21882.0 161.096405 19015.0 161.133392 4084.0 163.111603 12223.0 169.100861 15489.0 171.116623 25555.0 173.095718 3059.0 173.132736 20540.0 174.992416 27662.0 175.11203 21269.0 177.127609 20463.0 179.142502 3473.0 183.117218 13448.0 185.132294 17428.0 187.112137 22944.0 189.127426 36136.0 191.143127 11284.0 195.11676 3324.0 197.132584 6073.0 199.147964 14807.0 201.127274 5267.0 201.16394 3035.0 203.14328 13597.0 209.131531 3085.0 211.148132 11162.0 213.126816 3025.0 213.162994 11058.0 215.143173 12228.0 217.157791 10492.0 221.132294 3595.0 223.146896 3719.0 225.164154 29078.0 227.142776 5915.0 227.17955 5165.0 229.158829 4782.0 231.174622 5822.0 235.14743 3052.0 239.143921 5746.0 239.177597 4574.0 241.158936 6074.0 243.146683 3021.0 243.174316 16137.0 245.18924 4007.0 251.000183 12635.0 251.178909 16263.0 253.158569 17246.0 262.928284 4129.0 265.193756 5977.0 267.174255 13650.0 267.210571 23701.0 269.190186 37994.0 281.189575 4282.0 283.206146 5597.0 285.221802 29160.0 291.211914 22827.0 299.201019 4505.0 309.221008 195290.0 327.231659 1209901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107938 PEPMASS=327.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107938 SCANS=5504 51.43586 2482.0 67.054459 12180.0 69.033737 3627.0 69.070213 4403.0 71.049522 11077.0 73.629997 3024.0 75.344948 2629.0 75.367409 2522.0 77.052437 2414.0 79.054367 10310.0 79.214737 2728.0 81.070007 34589.0 83.049477 35813.0 83.085564 3293.0 85.06498 173970.0 91.0541 4687.0 93.070007 22479.0 93.345398 2802.0 95.085632 58359.0 97.064819 137757.0 98.977493 4153.0 98.984207 75379.0 99.080116 5198.0 105.070007 22412.0 107.085548 46807.0 109.064697 10317.0 109.101334 27155.0 111.079826 10545.0 114.417526 2745.0 118.659119 3108.0 119.085564 49811.0 121.064629 20837.0 121.10112 34382.0 123.080231 44149.0 123.116737 5414.0 125.095543 7201.0 131.08551 21578.0 133.101227 41184.0 135.080353 165136.0 135.116776 22892.0 137.095963 87306.0 139.11142 2884.0 143.085617 16991.0 145.101349 46202.0 147.08049 10490.0 147.116928 32817.0 149.096008 18183.0 149.132233 6325.0 151.111816 23210.0 155.085388 5379.0 157.100815 27752.0 159.117065 51293.0 161.096161 34873.0 161.132416 21611.0 163.111725 26420.0 169.100647 17608.0 171.116577 63586.0 173.096146 13390.0 173.132309 45968.0 174.991531 33025.0 175.111755 44852.0 175.148056 15222.0 177.127014 45474.0 179.142273 3925.0 181.100647 3537.0 183.116699 27985.0 185.095444 5849.0 185.13266 41515.0 187.111404 60423.0 187.147842 16305.0 189.12709 102628.0 189.163239 5524.0 191.142868 25916.0 195.116104 6639.0 197.131393 24022.0 199.110992 6526.0 199.147415 31647.0 201.127274 18571.0 201.162888 16773.0 203.143234 34416.0 205.15802 5168.0 209.132523 16578.0 211.147202 20500.0 213.127609 16415.0 213.162903 17197.0 215.14209 22447.0 217.158234 14924.0 221.130814 5605.0 223.14798 11577.0 225.126648 6124.0 225.163895 60419.0 227.142166 20791.0 227.178757 18847.0 229.158051 15671.0 231.173355 15610.0 235.148041 6837.0 237.163757 4238.0 239.143127 14610.0 239.178726 13303.0 241.15863 23148.0 243.174805 46848.0 245.189819 18446.0 249.162796 13678.0 250.999268 14733.0 251.17865 42000.0 253.157669 45522.0 257.153442 6375.0 257.19046 13190.0 265.194397 18994.0 265.417786 3259.0 267.174072 25176.0 267.210052 51719.0 269.189362 77106.0 271.171387 3253.0 281.188477 17217.0 281.221924 5667.0 283.205139 19885.0 285.22049 72666.0 291.210876 59200.0 294.196106 4240.0 299.201447 15092.0 309.177917 5200.0 309.220581 403996.0 327.231201 2963711.0 336.608368 3533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107939 PEPMASS=389.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107939 SCANS=5505 56.58931 2445.0 56.594349 2003.0 66.842873 2165.0 78.962593 2236.0 98.820007 2265.0 104.590988 2466.0 129.277237 2536.0 184.950089 12729.0 191.26944 2660.0 228.782669 2462.0 304.670593 2289.0 320.88562 4589.0 388.893433 3953.0 389.192108 3228.0 401.888702 2342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107940 PEPMASS=379.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107940 SCANS=5506 55.95602 2347.0 55.972641 2648.0 58.290668 2144.0 80.181313 2327.0 92.995811 2587.0 104.29921 2942.0 112.022339 2528.0 112.985771 4113.0 126.564331 2372.0 146.961212 27731.0 148.197159 2403.0 174.956131 232778.0 223.081085 2202.0 230.986176 4654.0 242.943726 120945.0 242.987839 7879.0 266.988068 2700.0 272.672577 2558.0 291.54715 2653.0 292.983978 11842.0 294.663422 2624.0 310.93161 14893.0 318.980042 3351.0 358.976929 10656.0 378.982086 97178.0 379.204437 16953.0 428.583008 2629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107941 PEPMASS=379.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107941 SCANS=5507 61.096149 2536.0 67.926147 2545.0 70.191254 2147.0 73.460121 2463.0 77.568542 3122.0 82.391144 3306.0 92.371971 2796.0 94.036491 2410.0 97.330963 2490.0 104.27578 3954.0 112.159859 1958.0 119.859497 2383.0 144.321548 2564.0 146.961411 56281.0 174.956299 541846.0 175.959427 5431.0 242.943787 309792.0 310.931824 43487.0 379.209412 9533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107942 PEPMASS=349.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-methylphenyl)methylthio]-9-phenylhydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C19H16N4OS/c1-13-7-5-6-8-14(13)11-25-19-22-16-17(20-12-21-18(16)24)23(19)15-9-3-2-4-10-15/h2-10,12H,11H2,1H3,(H,20,21,24) INCHIAUX=ZORGHBRGZDFFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107942 SCANS=5508 51.02364 3362.0 53.039021 7699.0 77.038841 6287.0 77.04364 3386.0 79.054497 86826.0 92.371986 3507.0 95.048737 3391.0 103.054123 56614.0 105.069809 8596124.0 105.348457 5712.0 108.676666 3443.0 157.965561 3307.0 165.121826 3681.0 167.661392 3045.0 240.471786 3834.0 245.048584 184410.0 257.048279 15055.0 298.843964 3622.0 300.421387 3739.0 311.783173 3475.0 349.110962 4436577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107943 PEPMASS=371.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-methylphenyl)methylthio]-9-phenylhydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C19H16N4OS/c1-13-7-5-6-8-14(13)11-25-19-22-16-17(20-12-21-18(16)24)23(19)15-9-3-2-4-10-15/h2-10,12H,11H2,1H3,(H,20,21,24) INCHIAUX=ZORGHBRGZDFFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107943 SCANS=5509 72.159576 3010.0 73.944962 2821.0 92.368523 2681.0 104.273354 3328.0 105.069702 18813.0 130.573898 3177.0 188.534668 3115.0 265.015076 143533.0 265.04657 6399.0 266.022644 297663.0 267.030396 21660.0 335.787231 2960.0 370.083313 5074.0 371.093048 4264945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107944 PEPMASS=347.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-methylphenyl)methylthio]-9-phenylhydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C19H16N4OS/c1-13-7-5-6-8-14(13)11-25-19-22-16-17(20-12-21-18(16)24)23(19)15-9-3-2-4-10-15/h2-10,12H,11H2,1H3,(H,20,21,24) INCHIAUX=ZORGHBRGZDFFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107944 SCANS=5510 57.975151 12180.0 68.995323 5110.0 76.489273 3254.0 83.2257 2573.0 90.183327 2433.0 92.024887 2570.0 92.386383 2333.0 97.022926 2722.0 112.985573 26378.0 134.879684 2355.0 141.045563 16973.0 170.987869 3547.0 183.044312 20966.0 184.052429 5738.0 191.457886 2686.0 211.062592 95673.0 241.019119 68580.0 242.026962 1560812.0 280.984009 19139.0 286.975647 5312.0 306.981384 12470.0 326.987457 3904.0 346.972565 50553.0 347.097321 587542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107945 PEPMASS=321.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=vulpinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 INCHI=InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+ INCHIAUX=OMZRMXULWNMRAE-BMRADRMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107945 SCANS=5511 66.755913 2841.0 66.937469 2530.0 81.163719 2560.0 92.39489 3305.0 93.034393 17073.0 101.03968 41054.0 104.306938 3271.0 112.353569 2532.0 113.640053 2992.0 117.034492 68579.0 121.02932 3857.0 145.028809 3324.0 161.025635 2800.0 209.90538 5304.0 217.066772 5144.0 219.08136 20741.0 221.060486 10844.0 233.097534 17679.0 234.068863 154630.0 249.092178 450081.0 262.06369 177536.0 264.784393 2588.0 277.087067 39762.0 321.076965 1583951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107946 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vulpinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 INCHI=InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+ INCHIAUX=OMZRMXULWNMRAE-BMRADRMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107946 SCANS=5512 55.194931 2608.0 55.301861 2665.0 75.026161 3011.0 81.664307 2667.0 89.038963 4911.0 92.381371 3450.0 93.036072 3648.0 102.681328 2667.0 105.033234 11216.0 117.033249 6801.0 118.407791 2899.0 118.659554 3307.0 129.261703 2766.0 145.028366 56528.0 154.075897 2979.0 157.027115 4890.0 175.039139 2772.0 178.077454 5668.0 179.085281 107061.0 189.069611 16192.0 207.080139 1159238.0 217.064209 68501.0 219.080551 3497.0 235.074936 659153.0 245.059174 49986.0 263.069733 2618635.0 291.064484 1193208.0 323.090698 540153.0 323.209381 4332.0 323.272461 29615.0 329.596039 2978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107947 PEPMASS=345.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vulpinic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 INCHI=InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+ INCHIAUX=OMZRMXULWNMRAE-BMRADRMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107947 SCANS=5513 61.734718 2182.0 66.746223 2313.0 73.954536 2481.0 74.272133 2404.0 75.13102 2292.0 96.865784 2454.0 101.005737 2677.0 105.069412 2455.0 111.59687 2063.0 122.630859 2424.0 137.060104 2668.0 147.117157 2610.0 155.486313 2479.0 191.117889 2406.0 209.186584 2535.0 214.910309 2662.0 267.171844 4422.0 285.185303 14579.0 298.894684 2676.0 345.072632 768572.0 345.203156 14841.0 363.084015 8988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107948 PEPMASS=420.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methoxyphenyl)ethyl]-2-(4,6,9-trimethyl-2-oxofurano[3,2-g]chromen-3-yl )acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CCN=C(O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O INCHI=InChI=1S/C25H25NO5/c1-14-13-30-23-16(3)24-19(11-18(14)23)15(2)20(25(28)31-24)12-22(27)26-10-9-17-7-5-6-8-21(17)29-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,27) INCHIAUX=KYSCSIRRSFCLNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107948 SCANS=5514 55.076908 2622.0 74.115883 2605.0 100.55336 2951.0 104.278427 3174.0 113.809471 2791.0 128.117737 3129.0 131.57132 2420.0 135.08017 37227.0 138.161484 2676.0 152.10672 40783.0 156.868164 2678.0 158.250336 2754.0 184.383972 2928.0 195.065125 21866.0 196.068451 24661.0 212.104614 3693.0 213.089981 10832.0 241.085693 1453948.0 269.080536 1261283.0 349.16095 3149.0 420.180145 534857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107949 PEPMASS=442.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methoxyphenyl)ethyl]-2-(4,6,9-trimethyl-2-oxofurano[3,2-g]chromen-3-yl )acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CCN=C(O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O INCHI=InChI=1S/C25H25NO5/c1-14-13-30-23-16(3)24-19(11-18(14)23)15(2)20(25(28)31-24)12-22(27)26-10-9-17-7-5-6-8-21(17)29-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,27) INCHIAUX=KYSCSIRRSFCLNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107949 SCANS=5515 50.305489 2780.0 73.95063 3818.0 145.324783 3154.0 174.739014 2922.0 233.108139 3464.0 264.073517 4071.0 321.096283 12192.0 427.137512 4754.0 442.161987 3961962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107950 PEPMASS=285.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methyl-2-[4-benzylpiperazinyl]-3-hydropyrimidin-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(N2CCN(Cc3ccccc3)CC2)n1 INCHI=InChI=1S/C16H20N4O/c1-13-11-15(21)18-16(17-13)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,17,18,21) INCHIAUX=AQSRLOWDIDQDBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107950 SCANS=5516 56.330051 3320.0 65.035271 3704.0 65.039047 19971.0 68.050079 3880.0 70.065582 14294.0 73.964172 4097.0 74.686234 2982.0 84.044533 18375.0 84.85981 3191.0 91.054329 2023427.0 92.394691 4199.0 104.299797 3724.0 105.06971 5842.0 109.040222 12698.0 110.060158 7469.0 117.069794 36700.0 126.06617 69046.0 132.081039 6724.0 134.096252 321622.0 138.065872 5517.0 149.057877 12927.0 150.065887 86581.0 152.081711 5408883.0 160.112045 136589.0 161.108307 6457.0 176.082306 21730.0 178.097305 247594.0 180.112961 228061.0 192.099976 4335.0 193.108093 271418.0 194.114151 6979.0 206.744751 3891.0 216.112854 15096.0 242.128403 143959.0 285.170471 8284692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107951 PEPMASS=307.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methyl-2-[4-benzylpiperazinyl]-3-hydropyrimidin-4-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(N2CCN(Cc3ccccc3)CC2)n1 INCHI=InChI=1S/C16H20N4O/c1-13-11-15(21)18-16(17-13)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,17,18,21) INCHIAUX=AQSRLOWDIDQDBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107951 SCANS=5517 53.47337 2175.0 67.790588 2270.0 80.266586 2521.0 82.409363 3520.0 84.350327 2153.0 91.222229 2816.0 114.337662 2304.0 141.435791 2322.0 174.063873 10059.0 222.046677 2314.0 307.152344 1409849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107952 PEPMASS=468.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oxethazaine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107952 SCANS=5518 56.04998 49269.0 56.54612 3410.0 58.06559 23240.0 60.532299 4040.0 66.735313 3235.0 70.203278 3155.0 72.044571 43454.0 74.06041 1133187.0 86.060257 267381.0 91.054367 178170.0 92.370483 3416.0 100.841019 3956.0 101.071053 23994.0 105.069672 4693.0 115.086617 58485.0 115.095123 4859.0 132.065781 6915.0 133.101196 106052.0 136.196442 3631.0 143.081711 17299.0 144.647049 4470.0 145.097137 5118295.0 145.55014 4577.0 157.962112 3481.0 164.143524 83947.0 173.092316 20690.0 174.540833 3793.0 186.123413 38016.0 195.454788 3414.0 204.134201 1309183.0 210.050064 3588.0 251.857025 4491.0 263.598175 3689.0 277.190704 1065939.0 305.188416 6511.0 336.227539 702677.0 373.68219 4533.0 440.224762 4397.0 465.713898 5361.0 468.321747 4660706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107953 PEPMASS=490.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oxethazaine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107953 SCANS=5519 66.737717 3175.0 77.088219 3547.0 122.216423 3363.0 153.063416 6850.0 165.099854 3336.0 167.079025 6042.0 195.074295 16069.0 195.091827 6336.0 195.110367 126662.0 222.121002 15903.0 226.115967 1572843.0 269.162018 17841.0 299.172485 14801.0 307.31134 3799.0 354.214783 22258.0 358.209473 914992.0 436.020935 4084.0 443.319031 4398.0 449.036072 14948.0 467.058014 17913.0 490.303497 6903228.0 493.11792 4778.0 506.272614 3731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107954 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbo nitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O3/c1-3-10-14-13(8-4-5-11(21)12(6-8)22-2)9(7-17)15(18)23-16(14)20-19-10/h4-6,13,21H,3,18H2,1-2H3,(H,19,20) INCHIAUX=GCFBQCLCBDJAGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107954 SCANS=5520 56.61319 2066.0 64.920433 1944.0 73.398193 2195.0 91.054382 27054.0 92.37043 3183.0 112.625504 2082.0 149.022919 11910.0 161.044449 2668.0 164.081329 2386.0 189.058777 4394.0 189.076828 86658.0 191.367859 2443.0 215.079559 3531.0 219.075104 4350.0 230.081451 5234.0 231.111877 2663.0 232.084152 3697.0 247.107193 491896.0 248.11467 14366.0 248.899933 14992.0 248.969757 3324.0 266.909882 5259.0 286.117157 11220.0 313.128662 248052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107955 PEPMASS=311.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbo nitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O3/c1-3-10-14-13(8-4-5-11(21)12(6-8)22-2)9(7-17)15(18)23-16(14)20-19-10/h4-6,13,21H,3,18H2,1-2H3,(H,19,20) INCHIAUX=GCFBQCLCBDJAGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107955 SCANS=5521 55.89558 2910.0 65.014183 68916.0 77.172234 2660.0 146.961258 29562.0 159.043915 6229.0 160.051254 4684.0 174.956345 195561.0 185.035385 11035.0 186.054504 13047.0 187.062653 80850.0 206.846313 2765.0 218.044861 11626.0 224.045517 3577.0 230.069458 30290.0 231.077515 43138.0 242.943909 29378.0 245.093933 45243.0 252.078613 10712.0 267.052185 3676.0 268.110443 5132.0 269.081146 11823.0 294.090607 4580.0 295.083618 101662.0 296.091797 601090.0 311.115417 2717114.0 380.777344 3019.0 385.342987 3608.0 457.87207 2904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107956 PEPMASS=335.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbo nitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O3/c1-3-10-14-13(8-4-5-11(21)12(6-8)22-2)9(7-17)15(18)23-16(14)20-19-10/h4-6,13,21H,3,18H2,1-2H3,(H,19,20) INCHIAUX=GCFBQCLCBDJAGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107956 SCANS=5522 52.835979 2362.0 54.27877 2093.0 57.040791 2338.0 65.960617 2155.0 67.929543 2244.0 71.089882 2286.0 74.177673 2352.0 100.093857 2143.0 118.640968 3316.0 126.200821 2093.0 136.198029 2640.0 153.577454 2302.0 157.957993 2369.0 242.174988 2355.0 290.11087 2381.0 335.110687 320480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107957 PEPMASS=399.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[4-(2-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccccc2F)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-15-6-2-4-8-17(15)24-9-11-25(12-10-24)18(26)13-28-20-22-16-7-3-1-5-14(16)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=JEMBKQSZZOKYTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107957 SCANS=5523 75.160316 2747.0 76.986183 3011.0 82.403618 4220.0 118.655869 3147.0 124.055832 4858.0 132.044327 459052.0 136.20665 3748.0 138.071259 144158.0 150.05484 80155.0 178.089996 3213.0 179.097824 24212.0 181.113419 3350318.0 191.027222 417596.0 191.042404 9005.0 212.530472 4098.0 219.022141 2641380.0 262.92392 3169.0 399.128052 739051.0 414.317078 3411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107958 PEPMASS=397.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-[4-(2-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccccc2F)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-15-6-2-4-8-17(15)24-9-11-25(12-10-24)18(26)13-28-20-22-16-7-3-1-5-14(16)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=JEMBKQSZZOKYTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107958 SCANS=5524 51.31002 2201.0 66.926132 2525.0 83.223846 2324.0 90.933311 5575.0 99.834679 2756.0 104.310112 4106.0 112.985947 4360.0 118.682968 2535.0 145.040817 40367.0 189.012802 215707.0 190.020538 54037.0 192.929123 9741.0 217.00769 709463.0 260.915436 3477.0 328.904755 3688.0 351.213135 2699.0 396.985992 17418.0 397.11377 865038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107959 PEPMASS=421.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[4-(2-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccccc2F)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-15-6-2-4-8-17(15)24-9-11-25(12-10-24)18(26)13-28-20-22-16-7-3-1-5-14(16)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=JEMBKQSZZOKYTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107959 SCANS=5525 54.68029 2553.0 73.579887 2534.0 77.611526 2748.0 86.497528 2820.0 92.374939 2587.0 104.282127 5087.0 106.628471 2779.0 213.008606 3725.0 241.003922 518249.0 259.014923 3749.0 275.0625 6759.0 280.505096 4247.0 282.030579 11380.0 329.584656 3364.0 421.109894 3898485.0 423.360504 3650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107960 PEPMASS=482.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107960 SCANS=5526 64.884499 224886.0 82.329247 235533.0 82.429192 289328.0 104.324318 267796.0 113.653549 217470.0 124.007668 302656.0 158.029007 196057.0 179.708603 233897.0 253.105225 243432.0 363.5448 308857.0 424.045349 220883.0 482.295044 286859264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107961 PEPMASS=466.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107961 SCANS=5527 55.054901 89377.0 67.055 334153.0 69.070297 71765.0 70.53624 39259.0 78.357407 35996.0 79.05468 74267.0 81.070488 1107018.0 83.086227 432983.0 85.065392 69690.0 91.054733 55583.0 92.379982 52487.0 93.070518 486352.0 95.086037 1070302.0 97.1017 42004.0 105.070084 190109.0 107.085968 748877.0 108.011627 152680.0 109.101357 957261.0 111.081108 60424.0 119.0858 212453.0 120.316422 40841.0 121.101433 1064417.0 121.134377 39546.0 123.081238 57688.0 123.11705 207018.0 123.999992 41050.0 126.02211 7372126.0 131.085876 65661.0 133.100937 398978.0 135.116959 1317993.0 136.212051 55304.0 137.132462 67476.0 145.101227 229337.0 147.11673 564870.0 149.095947 87942.0 149.132507 1188168.0 151.111877 158450.0 157.101761 65544.0 159.116684 358712.0 161.132172 433240.0 163.111877 249459.0 163.14827 732996.0 165.127182 67586.0 173.13298 303954.0 175.14827 256336.0 177.127335 892308.0 177.163925 389622.0 179.142532 56858.0 185.132156 65768.0 185.403412 70249.0 187.148285 260588.0 189.163666 433379.0 191.142746 302373.0 191.178604 52542.0 192.800308 39443.0 193.358414 46732.0 199.148163 159594.0 201.163528 219801.0 203.179092 380567.0 205.15831 152731.0 208.063843 1032001.0 208.475296 187382.0 213.163254 397220.0 215.180023 193492.0 217.158981 77415.0 217.194717 294530.0 219.173935 74250.0 222.079666 273219.0 227.178604 310522.0 229.195465 67379.0 231.174454 198408.0 231.211456 87628.0 234.079391 82107.0 236.094849 60539.0 241.195435 214345.0 245.190002 213566.0 245.223785 51180.0 248.095245 84514.0 249.261551 46104.0 259.206116 99953.0 262.111115 191366.0 267.209656 47893.0 269.299896 43138.0 274.111023 59975.0 276.125763 461154.0 288.125977 220691.0 290.141693 322684.0 299.271942 66083.0 302.141785 581749.0 304.156555 211782.0 316.156647 432391.0 318.173462 175440.0 323.272858 2071577.0 330.17395 319798.0 341.283417 3729246.0 344.111938 48658.0 344.189087 231052.0 346.204102 52027.0 356.189026 257310.0 358.203308 168862.0 370.204102 350670.0 384.221008 242582.0 466.298218 36869408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107962 PEPMASS=484.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107962 SCANS=5528 50.26543 8138.0 50.292591 7704.0 81.070763 16155.0 85.06543 15163.0 85.396027 7511.0 95.08622 21122.0 105.070267 7971.0 109.101372 13719.0 112.317352 8280.0 119.086067 8403.0 121.101631 19456.0 126.022087 305766.0 131.495102 8623.0 135.116898 19624.0 147.117065 14374.0 149.132065 12931.0 159.117722 16071.0 163.14769 10607.0 177.12677 17662.0 191.143234 8574.0 208.06395 16746.0 276.129364 10742.0 323.273529 74367.0 341.283844 108112.0 382.309143 8595.0 464.780304 9159.0 466.298096 1262351.0 484.307953 19981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107963 PEPMASS=428.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-6-7-14(27-4)15(8-12)28-5)9-30-20-24-16-17(25(20)3)21-11(2)22-18(16)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=NJWNAPZNQCBEIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107963 SCANS=5529 53.309151 3033.0 53.659389 3137.0 53.80434 3283.0 54.463909 2959.0 67.575974 3041.0 73.145523 3252.0 118.641159 3813.0 163.075439 7783.0 164.070389 613962.0 197.048462 26956.0 217.073883 14469.0 232.096497 5898981.0 273.122314 6055.0 333.119324 3423.0 420.603577 3354.0 428.137787 1794119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107964 PEPMASS=450.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-6-7-14(27-4)15(8-12)28-5)9-30-20-24-16-17(25(20)3)21-11(2)22-18(16)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=NJWNAPZNQCBEIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107964 SCANS=5530 61.705551 3203.0 83.009506 3411.0 84.912643 3027.0 92.368301 3981.0 164.070389 119101.0 218.023026 102105.0 219.030853 380676.0 232.096497 846265.0 381.213989 3464.0 399.194183 3281.0 435.093658 4399.0 450.119904 3366270.0 474.473297 3626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107965 PEPMASS=426.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-6-7-14(27-4)15(8-12)28-5)9-30-20-24-16-17(25(20)3)21-11(2)22-18(16)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=NJWNAPZNQCBEIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107965 SCANS=5531 51.023369 2673.0 73.956017 3564.0 78.629082 2294.0 81.97876 2249.0 104.289589 3108.0 163.063629 3333.0 172.271912 2568.0 179.932831 2581.0 193.019455 12146.0 194.02681 551340.0 195.034668 77025.0 218.89769 2291.0 426.124146 198502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107966 PEPMASS=296.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](6-oxo(3-hydropyridyl))carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21) INCHIAUX=SJWYPBBKAVINBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107966 SCANS=5532 51.512989 3084.0 96.044327 6297.0 101.282677 3840.0 104.297241 3959.0 117.069946 4878.0 122.023697 514184.0 130.065216 6027.0 131.086334 4057.0 132.080139 5608.0 139.050674 32367.0 143.072983 72527.0 146.09642 7212.0 151.049713 4769.0 156.080444 4550.0 157.088699 25498.0 157.58049 3877.0 158.096512 7466978.0 158.615601 4062.0 161.059464 3931.0 165.065887 147211.0 175.123062 333362.0 201.101288 4027.0 261.101105 3522.0 279.112213 56165.0 296.139221 1117601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107967 PEPMASS=294.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](6-oxo(3-hydropyridyl))carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21) INCHIAUX=SJWYPBBKAVINBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107967 SCANS=5533 65.268784 2256.0 84.498848 2160.0 94.029793 185947.0 101.818489 2771.0 104.324242 2516.0 135.019745 3426.0 137.035751 551747.0 149.03566 10055.0 173.108566 131327.0 202.99968 2517.0 211.39563 3490.0 294.125244 2261276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107968 PEPMASS=340.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](6-oxo(3-hydropyridyl))carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21) INCHIAUX=SJWYPBBKAVINBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107968 SCANS=5534 50.502491 2421.0 73.815971 2459.0 76.167282 2672.0 82.421967 3381.0 87.542572 3187.0 90.361282 2714.0 94.029892 109060.0 136.254013 2628.0 137.035736 511333.0 173.108612 75938.0 195.74675 2963.0 250.964722 5222.0 294.125244 2966551.0 294.95401 3344.0 339.951996 3583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107969 PEPMASS=318.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](6-oxo(3-hydropyridyl))carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21) INCHIAUX=SJWYPBBKAVINBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107969 SCANS=5535 52.321468 2870.0 77.539047 2677.0 82.401581 2886.0 92.382309 3407.0 99.602989 2612.0 114.553627 3044.0 118.664223 3843.0 157.980408 3205.0 234.798904 2993.0 246.912308 2904.0 279.981171 2695.0 282.147064 10631.0 300.160767 10674.0 316.656799 5838.0 318.121002 6909274.0 319.593445 6049.0 339.733124 3202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107970 PEPMASS=508.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O INCHI=InChI=1S/C29H33NO7/c1-17-24(28(33)37-12-11-36-19-9-7-6-8-10-19)25(18-13-22(34-4)27(32)23(14-18)35-5)26-20(30-17)15-29(2,3)16-21(26)31/h6-10,13-14,25,30,32H,11-12,15-16H2,1-5H3 INCHIAUX=SYSQDCXRTHUHHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107970 SCANS=5536 50.945808 3593.0 51.877689 3978.0 58.96077 4356.0 66.746696 3220.0 70.84343 3042.0 73.957817 4364.0 92.383614 3564.0 95.981743 3264.0 118.661217 3289.0 121.064697 3488.0 122.378937 3264.0 157.984711 3183.0 178.050201 28573.0 204.101212 4257.0 216.10173 84016.0 217.145737 20287.0 221.104202 39007.0 234.112274 1384235.0 239.830566 3322.0 260.127472 6398.0 309.620575 3089.0 338.138428 6134.0 352.450958 5675.0 354.169678 4601919.0 355.896851 4428.0 370.164948 46917.0 410.578217 3462.0 508.191803 57124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107971 PEPMASS=506.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O INCHI=InChI=1S/C29H33NO7/c1-17-24(28(33)37-12-11-36-19-9-7-6-8-10-19)25(18-13-22(34-4)27(32)23(14-18)35-5)26-20(30-17)15-29(2,3)16-21(26)31/h6-10,13-14,25,30,32H,11-12,15-16H2,1-5H3 INCHIAUX=SYSQDCXRTHUHHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107971 SCANS=5537 53.99345 3175.0 65.039337 8947.0 66.755287 4145.0 66.758751 4641.0 68.836807 3513.0 92.397652 4566.0 92.971458 4377.0 93.034554 3932428.0 111.008583 4667.0 118.680122 4769.0 121.029869 8072.0 123.008667 87765.0 138.032227 413416.0 153.055649 534711.0 188.107803 84188.0 211.465561 4568.0 211.485962 5654.0 232.098755 17881.0 310.108917 25340.0 320.131073 16625.0 322.108368 30061.0 325.134094 6183.0 326.13913 15850.0 336.125366 12915.0 337.134033 13137.0 338.103485 43529.0 352.156433 63881.0 353.126801 187448.0 368.15033 542695.0 371.076324 4430.0 382.128265 8504.0 397.152832 19868.0 412.176727 333042.0 460.413025 4036.0 491.197113 7598.0 506.218719 5055955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107972 PEPMASS=530.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O INCHI=InChI=1S/C29H33NO7/c1-17-24(28(33)37-12-11-36-19-9-7-6-8-10-19)25(18-13-22(34-4)27(32)23(14-18)35-5)26-20(30-17)15-29(2,3)16-21(26)31/h6-10,13-14,25,30,32H,11-12,15-16H2,1-5H3 INCHIAUX=SYSQDCXRTHUHHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107972 SCANS=5538 55.166679 3578.0 66.749313 3973.0 85.034363 4104.0 92.38652 4076.0 181.06929 4178.0 212.103958 7069.0 256.09433 20676.0 414.19043 7409.0 436.178101 4916.0 514.187561 4628.0 515.189148 31244.0 526.990051 5322.0 527.079773 7640.0 530.2146 16349360.0 533.377869 12374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107973 PEPMASS=552.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O INCHI=InChI=1S/C29H33NO7/c1-17-24(28(33)37-12-11-36-19-9-7-6-8-10-19)25(18-13-22(34-4)27(32)23(14-18)35-5)26-20(30-17)15-29(2,3)16-21(26)31/h6-10,13-14,25,30,32H,11-12,15-16H2,1-5H3 INCHIAUX=SYSQDCXRTHUHHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107973 SCANS=5539 54.02866 2511.0 82.781029 3094.0 92.393784 4562.0 93.034508 71238.0 101.086952 2690.0 103.596817 2385.0 104.2995 2909.0 118.673447 2670.0 139.676056 2652.0 180.810944 2983.0 187.305862 2386.0 306.490234 3327.0 368.149048 12418.0 412.181885 3400.0 506.218414 126513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107974 PEPMASS=254.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{3-[(methylsulfonyl)amino]phenyl}prop-2-enoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C11H13NO4S/c1-16-11(13)7-6-9-4-3-5-10(8-9)12-17(2,14)15/h3-8,12H,1-2H3/b7-6+ INCHIAUX=VMCLCMXWSFKFAX-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107974 SCANS=5540 63.865311 2532.0 63.96204 33965.0 73.956558 2864.0 75.008553 9571.0 76.970009 286922.0 79.957176 29773.0 83.513527 2505.0 92.378563 2905.0 102.034264 3674.0 115.334961 2531.0 119.050293 3355.0 130.029968 4698.0 133.261475 2675.0 144.045593 4913.0 145.029404 26382.0 146.024216 4248.0 158.060959 21167.0 174.055908 4673.0 175.063858 82536.0 176.035553 47634.0 176.071442 352169.0 177.05571 27639.0 178.051071 4538.0 190.087646 5187.0 191.058151 3374.0 206.044037 3792.0 254.04924 3005819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107975 PEPMASS=256.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{3-[(methylsulfonyl)amino]phenyl}prop-2-enoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C11H13NO4S/c1-16-11(13)7-6-9-4-3-5-10(8-9)12-17(2,14)15/h3-8,12H,1-2H3/b7-6+ INCHIAUX=VMCLCMXWSFKFAX-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107975 SCANS=5541 62.067009 2444.0 64.452744 2551.0 86.793633 2715.0 92.368233 3834.0 103.049896 2882.0 116.049301 5116.0 117.057007 6042.0 125.330544 3225.0 125.698433 2698.0 132.044662 3863.0 133.029922 3058.0 144.044403 77375.0 144.601852 3895.0 145.052155 4390386.0 145.505356 4469.0 146.059921 161157.0 157.958771 4166.0 158.060089 16432.0 160.038986 47453.0 160.075546 11127.0 161.047546 4036.0 162.05455 4403.0 176.016205 3418.0 176.070801 48624.0 177.078186 56350.0 205.086548 2828.0 206.026825 125590.0 211.028442 6165.0 211.548462 2460.0 213.554916 3365.0 224.037277 471756.0 232.92836 4347.0 239.023666 4354.0 256.063446 548996.0 256.263153 6261.0 274.071442 3407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107976 PEPMASS=278.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{3-[(methylsulfonyl)amino]phenyl}prop-2-enoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C11H13NO4S/c1-16-11(13)7-6-9-4-3-5-10(8-9)12-17(2,14)15/h3-8,12H,1-2H3/b7-6+ INCHIAUX=VMCLCMXWSFKFAX-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107976 SCANS=5542 66.26828 2244.0 66.738129 2878.0 72.583862 2522.0 72.588058 2573.0 92.370979 2443.0 104.276138 2654.0 136.200211 2379.0 203.003464 2910.0 209.783035 4922.0 213.922867 3445.0 278.045441 899922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107977 PEPMASS=353.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C20H20N2O4/c1-25-16-8-7-11(9-17(16)26-2)18-19-13(10-15(22-18)20(23)24)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-22H,10H2,1-2H3,(H,23,24) INCHIAUX=JLKKXFLIQLNLAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107977 SCANS=5543 66.373627 2631.0 73.940987 3606.0 74.024063 22894.0 75.918472 3050.0 96.576981 2870.0 118.636673 3101.0 130.065231 35678.0 144.08078 152208.0 146.059937 26195.0 151.075302 1375389.0 154.064926 16757.0 159.0914 13404.0 163.075577 4259.0 166.086136 58208.0 171.091705 63631.0 180.100983 27154.0 188.069977 28739.0 192.101532 5427.0 204.080353 6012.0 206.096924 6126.0 215.081131 41985.0 217.088287 26116.0 218.097382 5407.0 222.091232 5430.0 224.090424 30584.0 226.283829 3440.0 232.075516 5051.0 233.083481 34995.0 234.091644 12585.0 235.09903 11959.0 236.10704 60497.0 247.098587 18662.0 248.106659 809958.0 249.115005 35617.0 250.085617 27309.0 251.093414 5961.0 264.101532 108340.0 265.109436 47162.0 266.117218 923300.0 278.116943 125181.0 279.124878 251824.0 280.132843 1913260.0 292.13205 29392.0 307.143066 3698.0 309.159546 76419.0 318.109314 5643.0 335.136078 4863.0 336.122375 18888.0 353.149048 1627251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107978 PEPMASS=351.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C20H20N2O4/c1-25-16-8-7-11(9-17(16)26-2)18-19-13(10-15(22-18)20(23)24)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-22H,10H2,1-2H3,(H,23,24) INCHIAUX=JLKKXFLIQLNLAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107978 SCANS=5544 52.714691 3024.0 52.901459 2439.0 67.248657 2530.0 71.013557 3991.0 72.008827 281366.0 82.402641 4218.0 92.050507 263580.0 97.395203 2617.0 108.022087 4899.0 109.029488 12617.0 116.050652 646988.0 123.045258 97336.0 136.053085 6221.0 141.046158 3240.0 144.081146 9422.0 156.069519 34532.0 167.061508 39774.0 168.04277 3687.0 168.069427 5281.0 169.077133 75853.0 185.405426 3364.0 209.329605 5480.0 222.077316 158292.0 248.071686 32809.0 250.087204 22739.0 260.071991 46086.0 261.078033 3158.0 262.087219 11343.0 263.065338 3269.0 263.095306 60182.0 275.095184 34509.0 276.103119 18852.0 277.098328 100552.0 278.118439 42786.0 279.11438 54475.0 280.133026 4765.0 289.098053 15237.0 290.11853 41474.0 291.112549 21860.0 292.12265 59576.0 296.094635 3259.0 302.518768 2870.0 305.129456 184598.0 306.097687 3599.0 307.145264 850373.0 351.135162 1027062.0 351.572266 3087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107979 PEPMASS=397.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C20H20N2O4/c1-25-16-8-7-11(9-17(16)26-2)18-19-13(10-15(22-18)20(23)24)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-22H,10H2,1-2H3,(H,23,24) INCHIAUX=JLKKXFLIQLNLAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107979 SCANS=5545 60.917358 2358.0 73.590622 2367.0 92.050613 5241.0 98.741379 2444.0 100.682457 2172.0 116.050453 13844.0 217.045486 2298.0 222.076294 2398.0 307.145813 16053.0 351.135254 63918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107980 PEPMASS=399.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,3-difluorophenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbo xamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc(F)c1F INCHI=InChI=1S/C19H15F5N2O2/c1-10-12(7-8-25-18(27)13-3-2-4-15(20)17(13)21)14-9-11(28-19(22,23)24)5-6-16(14)26-10/h2-6,9,26H,7-8H2,1H3,(H,25,27) INCHIAUX=FCSGXJKHYFRMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107980 SCANS=5546 50.74519 3646.0 70.596992 5290.0 97.007294 3560.0 120.925034 3528.0 128.06189 5310.0 129.069656 72102.0 130.065521 4208.0 132.080917 20799.0 141.01445 137737.0 156.080307 93247.0 157.088394 61955.0 158.041534 33565.0 160.075592 15328.0 161.063766 9810.0 173.083679 9234.0 174.091019 21686.0 175.062531 5354.0 176.086929 60696.0 184.056458 280682.0 202.064987 16834.0 214.046448 31223.0 215.068726 5086.0 216.062775 16764.0 225.052597 6017.0 227.054596 274839.0 241.068909 18190.0 241.106018 4858.0 242.078033 18169204.0 255.085266 20108.0 270.108124 188895.0 278.082581 4811.0 284.088348 6056.0 293.107788 41367.0 295.10321 42885.0 295.136566 4032.0 296.085938 38180.0 313.113708 392299.0 347.701569 4784.0 382.085907 22818.0 399.11145 4241888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107981 PEPMASS=397.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,3-difluorophenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbo xamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc(F)c1F INCHI=InChI=1S/C19H15F5N2O2/c1-10-12(7-8-25-18(27)13-3-2-4-15(20)17(13)21)14-9-11(28-19(22,23)24)5-6-16(14)26-10/h2-6,9,26H,7-8H2,1H3,(H,25,27) INCHIAUX=FCSGXJKHYFRMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107981 SCANS=5547 51.188869 2646.0 55.015621 2842.0 60.5532 2807.0 61.34473 3224.0 73.971573 3567.0 84.990433 19271.0 92.398643 3297.0 92.928619 3901.0 93.014282 4314.0 96.747581 2702.0 96.916618 2618.0 104.308907 2689.0 113.020767 88844.0 114.023849 57884.0 115.027603 4175.0 118.687149 2909.0 137.072449 2847.0 146.593933 2527.0 156.026352 33225.0 157.03006 37565.0 158.015396 4567.0 158.031479 14993.0 194.92392 17227.0 208.983994 4564.0 216.988907 3239.0 242.042572 3780.0 247.204224 3040.0 260.682861 2804.0 262.911194 2796.0 266.986481 17367.0 282.981384 4621.0 283.069824 4158.0 284.073029 42968.0 285.075989 63181.0 304.981445 3547.0 309.984406 3972.0 330.901978 4076.0 332.976624 26308.0 358.976074 3335.0 359.091919 6472.0 378.979156 46063.0 379.097534 36308.0 397.024719 4522.0 398.981201 143412.0 399.104187 3178451.0 401.203094 3919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107982 PEPMASS=443.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,3-difluorophenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbo xamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc(F)c1F INCHI=InChI=1S/C19H15F5N2O2/c1-10-12(7-8-25-18(27)13-3-2-4-15(20)17(13)21)14-9-11(28-19(22,23)24)5-6-16(14)26-10/h2-6,9,26H,7-8H2,1H3,(H,25,27) INCHIAUX=FCSGXJKHYFRMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107982 SCANS=5548 92.399391 2708.0 102.95681 40508.0 112.985229 20181.0 113.020691 5010.0 118.68412 2943.0 127.191597 2481.0 138.355255 2474.0 156.023987 2483.0 170.944656 5603.0 178.991989 2276.0 212.926514 2476.0 238.931595 33451.0 242.985336 3602.0 248.957886 2860.0 269.572479 3104.0 271.223785 2545.0 306.918762 26062.0 356.979736 3789.0 397.0979 226090.0 422.97641 4548.0 424.967468 4169.0 442.976227 79703.0 463.766693 3084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107983 PEPMASS=696.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RIFAMYCIN CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 INCHIAUX=HJYYPODYNSCCOU-ODRIEIDWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107983 SCANS=5549 51.347931 5080.0 59.013439 108319.0 79.813087 4471.0 82.398293 5484.0 83.050087 12272.0 92.372002 5354.0 103.02002 10716.0 104.28215 6009.0 118.652077 6327.0 123.08181 138413.0 125.061157 49054.0 133.521622 6156.0 136.07695 24713.0 164.072144 5722.0 175.149857 5857.0 179.390869 4875.0 224.308609 4852.0 229.039108 6195.0 244.060379 36734.0 245.043732 11219.0 256.06424 6801.0 257.0466 92944.0 258.053497 89351.0 259.061584 32225.0 270.041199 8361.0 271.048706 132475.0 272.056915 12031625.0 273.065338 244507.0 274.072113 12853.0 284.067871 7408.0 285.077545 27222.0 297.0784 9722.0 298.085144 25044.0 299.044373 29244.0 299.092743 76756.0 299.190826 5065.0 300.050262 10130.0 308.092834 7145.0 309.077118 6767.0 318.089233 20907.0 321.114258 6726.0 322.081329 24147.0 333.113586 158702.0 339.074432 8458.0 350.116455 8304.0 351.077606 11672.0 351.124573 50946.0 352.084564 8942.0 361.097443 20072.0 364.084534 40803.0 365.09079 384407.0 366.096558 9188.0 374.102814 6954.0 375.110138 7854.0 376.119568 130135.0 379.112305 8011.0 393.119751 16553.0 394.129852 249119.0 395.135132 11315.0 422.126526 20813.0 423.132568 132983.0 480.169067 40552.0 481.1745 166982.0 538.200317 18478.0 551.25415 7903.0 586.247009 8934.0 604.256592 241607.0 606.276245 6220.0 636.281799 95891.0 637.288635 8626.0 664.276489 70213.0 665.285217 7370.0 681.289856 10233.0 696.304321 18548536.0 697.309143 33919.0 701.046875 7111.0 701.160095 8059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107984 PEPMASS=720.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RIFAMYCIN CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 INCHIAUX=HJYYPODYNSCCOU-ODRIEIDWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107984 SCANS=5550 55.79702 3918.0 62.280121 3695.0 82.386749 4573.0 92.362534 3798.0 95.009857 4732.0 95.0495 5926.0 95.085548 23330.0 109.025879 17260.0 109.064743 6317.0 118.038918 5166.0 123.080368 18961.0 131.047089 4286.0 135.080551 6162.0 136.190475 5015.0 145.061935 64029.0 151.075287 20185.0 153.091476 4393.0 157.945862 4343.0 174.065384 6670.0 175.072952 28495.0 177.088943 31895.0 179.104034 24983.0 190.08371 30889.0 204.113052 5134.0 205.121048 4948.0 207.098724 23257.0 207.134171 7380.0 208.107071 8972.0 215.104263 7020.0 223.130875 4254.0 233.114273 27417.0 233.886017 4133.0 235.131485 8935.0 239.123322 5082.0 242.041718 17623.0 248.126938 4238.0 265.140686 20054.0 279.025177 5598.0 280.033112 16588.0 281.041351 19972.0 293.136353 5967.0 294.036743 9640.0 295.044495 236548.0 296.052704 97429.0 297.060791 6400.0 301.176849 5184.0 306.520081 4409.0 318.200134 4737.0 323.052124 31977.0 325.1651 5189.0 338.063538 38131.0 339.070648 8359.0 372.083832 6362.0 417.118317 7129.0 418.125183 18240.0 419.132263 4498.0 446.121094 63285.0 447.129517 17296.0 448.136169 30144.0 452.130615 6913.0 472.138916 14950.0 478.060547 5921.0 490.144073 41549.0 504.162048 25212.0 548.188354 30634.0 556.230896 18264.0 574.240051 74005.0 575.245911 9736.0 610.239563 9949.0 628.250671 167413.0 630.267639 7871.0 634.260681 8059.0 642.266357 8814.0 660.277039 251213.0 661.283813 21388.0 688.271973 426295.0 702.287964 45140.0 705.273071 5929.0 720.298035 7288127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107985 PEPMASS=350.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-(2-phenylethyl)propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCc1ccccc1 INCHI=InChI=1S/C21H23N3O2/c1-15(25)24-20(13-17-14-23-19-10-6-5-9-18(17)19)21(26)22-12-11-16-7-3-2-4-8-16/h2-10,14,20,23H,11-13H2,1H3,(H,22,26)(H,24,25) INCHIAUX=WSPZTWKRAWQQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107985 SCANS=5551 77.03923 3434.0 77.057404 2928.0 79.054314 6678.0 86.160637 3118.0 92.424728 4402.0 103.053711 6821.0 105.069748 1666023.0 114.760651 3567.0 122.09623 3711579.0 130.064819 117074.0 132.080551 72696.0 142.064438 3547.0 144.080246 36702.0 146.060043 7043.0 146.096283 7630.0 156.079941 4363.0 158.083755 12968.0 159.0914 1167325.0 160.075226 44169.0 169.075699 73042.0 170.059586 122911.0 183.091415 66470.0 184.075058 50091.0 187.086212 505185.0 188.070129 48748.0 201.101837 1595991.0 211.086319 78248.0 229.096634 1667657.0 291.148407 37551.0 308.173706 31729.0 332.17453 16601.0 350.184906 220333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107986 PEPMASS=372.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-(2-phenylethyl)propanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCc1ccccc1 INCHI=InChI=1S/C21H23N3O2/c1-15(25)24-20(13-17-14-23-19-10-6-5-9-18(17)19)21(26)22-12-11-16-7-3-2-4-8-16/h2-10,14,20,23H,11-13H2,1H3,(H,22,26)(H,24,25) INCHIAUX=WSPZTWKRAWQQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107986 SCANS=5552 67.080597 2818.0 82.443863 3342.0 87.944023 2694.0 139.188431 2716.0 216.342239 2967.0 251.078476 6129.0 337.80777 3338.0 354.157532 4173.0 357.616364 3067.0 370.313049 7784.0 372.167175 6612554.0 374.032959 6198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107987 PEPMASS=348.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-(2-phenylethyl)propanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCc1ccccc1 INCHI=InChI=1S/C21H23N3O2/c1-15(25)24-20(13-17-14-23-19-10-6-5-9-18(17)19)21(26)22-12-11-16-7-3-2-4-8-16/h2-10,14,20,23H,11-13H2,1H3,(H,22,26)(H,24,25) INCHIAUX=WSPZTWKRAWQQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107987 SCANS=5553 50.47298 3320.0 58.029442 11704.0 70.029556 39986.0 73.04052 244112.0 86.024406 3006.0 97.040779 113179.0 98.024857 4291.0 103.191406 2360.0 104.348846 4958.0 115.051361 1427721.0 124.498154 3062.0 142.066376 5182.0 176.573044 2920.0 177.103317 172839.0 185.072342 7001.0 197.07373 3102.0 217.09819 14497.0 219.113876 395993.0 244.1091 127133.0 273.314423 2864.0 289.134399 46931.0 306.161682 19746.0 348.171906 2148861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107988 PEPMASS=394.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-(2-phenylethyl)propanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCc1ccccc1 INCHI=InChI=1S/C21H23N3O2/c1-15(25)24-20(13-17-14-23-19-10-6-5-9-18(17)19)21(26)22-12-11-16-7-3-2-4-8-16/h2-10,14,20,23H,11-13H2,1H3,(H,22,26)(H,24,25) INCHIAUX=WSPZTWKRAWQQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107988 SCANS=5554 52.195438 2289.0 60.569939 2454.0 70.029533 5966.0 72.039948 2491.0 73.040512 50923.0 73.992043 3159.0 82.441254 2841.0 97.040779 31171.0 115.051369 457740.0 142.066498 3003.0 145.94191 3419.0 155.03981 2851.0 177.103531 34118.0 185.071854 2767.0 185.487335 3049.0 189.932388 4845.0 219.11409 51170.0 229.272964 2870.0 244.109421 18608.0 289.13504 5077.0 315.155365 2907.0 348.171875 1265099.0 416.523529 3152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107989 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3'-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H INCHIAUX=QZESEGHSLFKZIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107989 SCANS=5555 54.179581 2411.0 68.098297 2857.0 75.220863 2640.0 105.033447 42764.0 121.028343 148333.0 124.883057 2617.0 133.028244 78148.0 136.211884 3575.0 143.035706 3088.0 151.038757 10271.0 153.069855 18102.0 165.069504 14639.0 171.0802 18579.0 181.064194 35268.0 199.075089 55414.0 209.059265 54547.0 211.076019 4541.0 213.921829 4127.0 226.063187 4071.0 227.069244 33417.0 237.05455 13407.0 254.054886 4887.0 255.06485 6939188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107990 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H INCHIAUX=QZESEGHSLFKZIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107990 SCANS=5556 68.247192 2482.0 74.805656 2758.0 80.484627 2727.0 85.575363 2541.0 87.783577 2523.0 88.798714 2549.0 91.878723 2415.0 94.521309 2902.0 116.92836 6266.0 141.642822 2753.0 145.029358 10766.0 167.049179 4554.0 169.065704 16150.0 170.347656 3113.0 180.057495 11524.0 181.065521 15017.0 185.117661 3790.0 195.045013 446240.0 196.048157 3558.0 197.060654 678123.0 207.044983 4265.0 208.053085 23238.0 209.06044 23709.0 210.031265 3290.0 211.039108 4371.0 216.92334 3636.0 223.038986 30811.0 224.047638 80307.0 225.055634 305962.0 234.934052 4761.0 253.050766 2290198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107991 PEPMASS=265.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3,4-dihydronaphthalen-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1 INCHI=InChI=1S/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-7,10-12H,8-9H2,1H3/b15-12+ INCHIAUX=QYTJDCMWDKBJFO-NTCAYCPXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107991 SCANS=5557 59.329361 2307.0 81.518959 2703.0 91.048286 5020.0 91.054253 73811.0 92.378967 2539.0 93.069847 15968.0 103.054169 10991.0 107.048767 3363.0 109.064659 35957.0 111.127663 2496.0 115.054733 3056.0 118.652786 3521.0 121.064697 628591.0 129.069794 94031.0 130.045197 2938.0 130.72261 3359.0 131.049438 3914.0 135.043762 19627.0 137.059647 54690.0 147.080109 61289.0 149.059219 3550.0 157.065033 20281.0 159.080307 15574.0 198.655762 2603.0 215.08493 33385.0 216.093277 13374.0 232.087982 39954.0 236.887039 3709.0 237.126022 5799.0 247.11116 172024.0 265.121857 2528840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107992 PEPMASS=287.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3,4-dihydronaphthalen-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1 INCHI=InChI=1S/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-7,10-12H,8-9H2,1H3/b15-12+ INCHIAUX=QYTJDCMWDKBJFO-NTCAYCPXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107992 SCANS=5558 50.471981 2318.0 54.198601 2674.0 61.564991 2390.0 69.299362 2171.0 75.757263 2019.0 84.21566 2336.0 84.677467 2162.0 92.387367 2307.0 118.664078 3245.0 177.310104 2404.0 287.103882 1134071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107993 PEPMASS=427.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(5,6,7-trimethoxy-3-oxohydroisobenzofuran-4-yl)methylthio]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1SCc1c(OC)c(OC)c(OC)c2c1C(=O)OC2 INCHI=InChI=1S/C20H20O7S/c1-23-16-12-9-27-20(22)15(12)13(17(24-2)18(16)25-3)10-28-14-8-6-5-7-11(14)19(21)26-4/h5-8H,9-10H2,1-4H3 INCHIAUX=IKYNGNXORONYOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107993 SCANS=5559 65.925957 2699.0 85.489777 3055.0 126.275047 2730.0 160.754272 3274.0 163.190735 3088.0 190.006302 43375.0 229.047119 18466.0 237.076828 6821.0 245.042419 31018.0 260.065308 19367.0 292.055542 3845.0 395.055054 17527.0 412.057495 3897.0 427.081757 4647552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107994 PEPMASS=405.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(5,6,7-trimethoxy-3-oxohydroisobenzofuran-4-yl)methylthio]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1SCc1c(OC)c(OC)c(OC)c2c1C(=O)OC2 INCHI=InChI=1S/C20H20O7S/c1-23-16-12-9-27-20(22)15(12)13(17(24-2)18(16)25-3)10-28-14-8-6-5-7-11(14)19(21)26-4/h5-8H,9-10H2,1-4H3 INCHIAUX=IKYNGNXORONYOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107994 SCANS=5560 55.723122 3144.0 98.777817 2908.0 118.651642 3145.0 133.955994 2873.0 135.079971 5372.0 145.548721 2719.0 149.005539 6323.0 149.059372 4941.0 150.067886 5115.0 151.038666 3543.0 155.774094 2932.0 163.039337 27272.0 163.075226 5949.0 177.054749 13115.0 179.034454 4831.0 179.069504 12015.0 185.389297 3744.0 192.041702 34943.0 193.049423 346839.0 193.082321 9484.0 196.019073 3416.0 204.041473 56886.0 207.029556 23965.0 207.064911 70897.0 212.160065 3508.0 212.467041 3313.0 221.044403 15123.0 222.052139 860840.0 237.0755 4013029.0 252.947845 3562.0 255.085953 5759.0 297.130737 4183.0 307.213593 3203.0 373.073547 61669.0 391.084167 173072.0 405.266571 22218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107995 PEPMASS=394.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-[(2-methylpropoxy)carbonylamino]propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)OCC(C)C)cc1 INCHI=InChI=1S/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-18-10-8-16(3)9-11-18)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=NZIJRCURXAGCBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107995 SCANS=5561 57.070431 73545.0 58.679649 3065.0 63.73597 2789.0 64.629677 2910.0 73.954323 3094.0 75.89875 3151.0 82.40007 3406.0 92.379089 3816.0 108.080849 25601.0 117.058327 3452.0 119.221092 3535.0 130.065292 119518.0 132.080856 251246.0 135.044693 3552.0 144.299026 2877.0 159.091812 1874763.0 160.0755 16843.0 169.076141 140420.0 169.092377 6048.0 170.059937 142168.0 170.076416 5305.0 172.112564 3976.0 185.071014 134701.0 187.0867 687709.0 200.612366 3813.0 203.081558 761382.0 208.751877 10424.0 213.066574 15137.0 215.154022 7524.0 231.076477 691567.0 243.148941 3646.0 249.137451 6810.0 259.144196 2862446.0 277.133209 38872.0 287.139008 1534679.0 294.158905 34661.0 320.138885 12006.0 394.21228 366091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107996 PEPMASS=416.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-[(2-methylpropoxy)carbonylamino]propanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)OCC(C)C)cc1 INCHI=InChI=1S/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-18-10-8-16(3)9-11-18)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=NZIJRCURXAGCBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107996 SCANS=5562 54.42382 3238.0 75.654457 3272.0 82.394608 4216.0 105.033524 64551.0 119.085472 34799.0 120.088821 19347.0 130.065918 6231.0 154.777893 3059.0 234.182816 3159.0 281.080841 113439.0 281.122284 5199.0 292.097809 6364.0 295.437531 3904.0 316.142273 49588.0 342.121338 197260.0 356.266541 51974.0 416.194519 9218045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107997 PEPMASS=392.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-[(2-methylpropoxy)carbonylamino]propanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)OCC(C)C)cc1 INCHI=InChI=1S/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-18-10-8-16(3)9-11-18)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=NZIJRCURXAGCBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107997 SCANS=5563 53.671101 2784.0 71.740479 2572.0 72.004837 3674.0 72.008781 81727.0 86.330078 2732.0 104.301437 2952.0 106.066116 45551.0 118.672997 3604.0 132.045059 13061.0 133.783463 2684.0 134.060501 2896.0 142.056351 2773.0 142.066223 46328.0 161.071762 199481.0 168.045624 5248.0 177.06723 3233.0 185.07077 3698.0 188.058838 158689.0 189.066788 868548.0 211.050385 4285.0 247.123627 3645.0 275.119263 83770.0 308.7789 2829.0 318.124634 1407717.0 391.984344 5659.0 392.198547 205674.0 392.97583 32991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107998 PEPMASS=438.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-[(2-methylpropoxy)carbonylamino]propanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)OCC(C)C)cc1 INCHI=InChI=1S/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-18-10-8-16(3)9-11-18)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=NZIJRCURXAGCBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107998 SCANS=5564 66.482712 2939.0 66.758774 3103.0 72.008636 17075.0 73.970497 2620.0 75.504433 2931.0 83.70887 2475.0 104.31131 3093.0 106.066223 4438.0 118.680557 2722.0 128.997055 2765.0 142.065323 20088.0 152.825195 2659.0 157.995392 2194.0 161.072235 37189.0 168.045532 3987.0 188.05925 135845.0 189.067078 235529.0 202.073608 2749.0 211.051147 3653.0 211.462799 3407.0 275.119415 67512.0 318.124878 997729.0 392.198212 330996.0 437.982361 5187.0 445.321381 2767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010107999 PEPMASS=373.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(7-ethyl-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)COc3ccc(F)cc3F)c(C)[nH]c12 INCHI=InChI=1S/C21H22F2N2O2/c1-3-14-5-4-6-17-16(13(2)25-21(14)17)9-10-24-20(26)12-27-19-8-7-15(22)11-18(19)23/h4-8,11,25H,3,9-10,12H2,1-2H3,(H,24,26) INCHIAUX=YZYDSXGJSSYZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010107999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010107999 SCANS=5565 52.737911 3363.0 56.516869 3597.0 71.562927 3196.0 74.662407 3454.0 85.05246 43739.0 92.36631 4804.0 98.615837 4059.0 117.069656 7875.0 143.07312 6417.0 144.080032 14020.0 145.101013 8398.0 156.08107 19090.0 157.088562 368850.0 158.096313 297509.0 160.111816 19910.0 166.067169 5043.0 170.095993 4893.0 171.103943 65590.0 172.112061 47001.0 173.115906 41383.0 184.112808 29897.0 185.119446 75641.0 185.474976 17495.0 186.127563 13146250.0 186.783325 20001.0 190.334396 3930.0 194.062347 8116.0 201.139236 7952.0 214.067337 109607.0 214.087891 7285.0 226.118744 4874.0 243.148422 36822.0 355.163666 5419.0 356.145386 18951.0 373.1716 5017149.0 375.039825 5729.0 382.035339 4270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108000 PEPMASS=395.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(7-ethyl-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)COc3ccc(F)cc3F)c(C)[nH]c12 INCHI=InChI=1S/C21H22F2N2O2/c1-3-14-5-4-6-17-16(13(2)25-21(14)17)9-10-24-20(26)12-27-19-8-7-15(22)11-18(19)23/h4-8,11,25H,3,9-10,12H2,1-2H3,(H,24,26) INCHIAUX=YZYDSXGJSSYZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108000 SCANS=5566 58.842911 2598.0 94.026077 4304.0 108.059212 2932.0 159.045563 3026.0 185.11937 3826.0 208.586197 11900.0 250.714249 2851.0 266.139282 6363.0 268.152283 3107.0 302.916962 2873.0 393.122559 3269.0 395.1539 4876551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108001 PEPMASS=371.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(7-ethyl-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)COc3ccc(F)cc3F)c(C)[nH]c12 INCHI=InChI=1S/C21H22F2N2O2/c1-3-14-5-4-6-17-16(13(2)25-21(14)17)9-10-24-20(26)12-27-19-8-7-15(22)11-18(19)23/h4-8,11,25H,3,9-10,12H2,1-2H3,(H,24,26) INCHIAUX=YZYDSXGJSSYZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108001 SCANS=5567 65.997841 4771.0 95.02977 6673.0 110.0411 115588.0 118.652641 4579.0 126.012222 44368.0 126.03611 12930.0 127.23497 2986.0 128.031433 43876.0 129.015656 499093.0 136.020203 71262.0 136.212173 3487.0 138.035889 411628.0 143.031097 18177.0 146.02272 3058.0 166.030792 3084072.0 166.924408 6846.0 169.011108 6331.0 184.112717 6280.0 185.391373 2912.0 186.036942 174957.0 201.138824 4225.0 211.042618 4435.0 212.108032 25970.0 254.986481 11470.0 266.983734 5231.0 286.991486 3148.0 293.145782 82423.0 304.983398 49143.0 313.151855 5018.0 323.156006 29741.0 351.151306 125636.0 370.975739 94753.0 371.157654 1434441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108002 PEPMASS=417.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(7-ethyl-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)COc3ccc(F)cc3F)c(C)[nH]c12 INCHI=InChI=1S/C21H22F2N2O2/c1-3-14-5-4-6-17-16(13(2)25-21(14)17)9-10-24-20(26)12-27-19-8-7-15(22)11-18(19)23/h4-8,11,25H,3,9-10,12H2,1-2H3,(H,24,26) INCHIAUX=YZYDSXGJSSYZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108002 SCANS=5568 50.118099 2804.0 68.702827 2697.0 79.93248 2609.0 82.40152 2975.0 92.383789 2664.0 102.259567 2293.0 110.040977 16794.0 110.825653 2346.0 118.055977 2391.0 126.012321 6214.0 128.031647 3242.0 129.015778 73691.0 129.025925 4646.0 136.020584 6046.0 138.036102 68495.0 157.977905 2699.0 164.980148 2955.0 166.031128 474405.0 186.037949 20509.0 209.056824 10252.0 212.107391 3612.0 246.983551 15605.0 256.890381 2538.0 266.987976 5679.0 290.987732 3579.0 291.159698 3162.0 293.14505 9664.0 332.534576 2982.0 332.976227 11054.0 351.151215 26529.0 352.981049 2831.0 356.979218 15674.0 371.157806 659601.0 376.98349 6002.0 396.983856 10839.0 416.977936 167923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108003 PEPMASS=386.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2,3-dimethoxyphenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1OC INCHI=InChI=1S/C19H19N3O4S/c1-25-15-9-5-6-12(17(15)26-2)10-20-16(23)11-27-19-21-14-8-4-3-7-13(14)18(24)22-19/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22,24) INCHIAUX=WWPWNKLJCMIRFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108003 SCANS=5569 80.056236 2583.0 82.383377 3225.0 91.05468 11776.0 98.04319 2930.0 110.290649 2769.0 121.064743 19666.0 123.080338 13155.0 132.044266 171043.0 135.044159 10302.0 136.051758 456155.0 139.075027 14835.0 150.05481 37057.0 151.07518 1590542.0 159.459778 2738.0 168.1017 751175.0 191.027145 151397.0 209.197525 6496.0 219.021912 1063479.0 244.625366 2909.0 303.223846 3638.0 386.115936 218331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108004 PEPMASS=384.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(2,3-dimethoxyphenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1OC INCHI=InChI=1S/C19H19N3O4S/c1-25-15-9-5-6-12(17(15)26-2)10-20-16(23)11-27-19-21-14-8-4-3-7-13(14)18(24)22-19/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22,24) INCHIAUX=WWPWNKLJCMIRFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108004 SCANS=5570 57.974918 5554.0 72.974968 11423.0 82.399132 3327.0 118.252502 3077.0 145.040863 43346.0 152.071014 3537.0 160.051605 6694.0 161.035797 34319.0 172.051453 15676.0 174.067352 35796.0 177.012909 85940.0 187.651337 2878.0 189.012741 29633.0 191.028671 177333.0 210.140579 4767.0 217.008148 74722.0 248.050339 21313.0 262.063293 4361.0 263.068634 6693.0 264.077667 20103.0 278.093475 68169.0 280.07309 124126.0 294.089539 27995.0 310.120087 1648563.0 350.11438 14611.0 384.102814 1248008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108005 PEPMASS=408.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2,3-dimethoxyphenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1OC INCHI=InChI=1S/C19H19N3O4S/c1-25-15-9-5-6-12(17(15)26-2)10-20-16(23)11-27-19-21-14-8-4-3-7-13(14)18(24)22-19/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22,24) INCHIAUX=WWPWNKLJCMIRFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108005 SCANS=5571 71.650124 2535.0 82.38839 4133.0 82.393532 2676.0 106.304817 2922.0 109.476723 3012.0 118.395363 2766.0 126.8703 2608.0 134.550507 3002.0 173.04364 4003.0 190.084091 20065.0 200.002579 4544.0 201.008606 3547.0 209.032761 5106.0 215.024216 15465.0 241.003723 360502.0 262.05011 25388.0 264.067963 2724.0 334.11615 15576.0 393.076416 5764.0 408.098145 3683197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108006 PEPMASS=379.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C20H18N4O2S/c1-13-6-8-15(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-4-3-5-16(10-14)26-2/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=VXPFXXTZSHHVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108006 SCANS=5572 53.039082 18601.0 60.539532 3389.0 64.705681 3018.0 65.039078 22735.0 78.046692 14018.0 89.836708 3388.0 91.054314 266159.0 93.069748 5623.0 98.119072 3093.0 99.905441 2958.0 106.041107 17113.0 121.064697 5300368.0 135.699432 3351.0 136.215332 4412.0 144.982498 3756.0 146.896652 3555.0 162.090057 5261.0 209.942276 6864.0 257.051453 4826.0 271.062866 6098.0 379.121582 4893267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108007 PEPMASS=377.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(3-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C20H18N4O2S/c1-13-6-8-15(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-4-3-5-16(10-14)26-2/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=VXPFXXTZSHHVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108007 SCANS=5573 57.975109 10829.0 59.730591 2910.0 87.919617 2699.0 92.995483 17223.0 126.695747 2297.0 136.216278 3979.0 144.454819 2499.0 144.674469 2948.0 155.061584 45603.0 157.980804 2539.0 169.714844 2433.0 184.030624 2526.0 197.059067 10779.0 198.068375 3755.0 209.640701 5669.0 225.078217 337046.0 242.986069 29123.0 255.034103 25444.0 256.042603 1454549.0 262.994904 2982.0 266.988037 2949.0 270.97998 5901.0 292.983063 257442.0 309.898529 2788.0 312.988678 37070.0 316.983917 5448.0 334.103119 11383.0 336.971771 3151.0 356.981506 17472.0 376.988647 84134.0 377.107788 656891.0 478.238251 3726.0 492.17038 3345.0 647.57019 3121.0 673.763306 2637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108008 PEPMASS=401.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C20H18N4O2S/c1-13-6-8-15(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-4-3-5-16(10-14)26-2/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=VXPFXXTZSHHVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108008 SCANS=5574 66.742493 3337.0 74.547379 3138.0 104.284683 4066.0 121.065048 3628.0 147.83223 2441.0 164.226425 2697.0 174.540787 2495.0 210.956833 3378.0 233.899094 3019.0 234.324829 2916.0 279.030365 131038.0 280.038544 187987.0 401.103668 2908015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108009 PEPMASS=398.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro(3-pyridyl))-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccnc1Cl INCHI=InChI=1S/C18H15ClF3N3O2/c1-10-12(6-8-24-17(26)13-3-2-7-23-16(13)19)14-9-11(27-18(20,21)22)4-5-15(14)25-10/h2-5,7,9,25H,6,8H2,1H3,(H,24,26) INCHIAUX=WBPBZJALVPENLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108009 SCANS=5575 51.57428 2882.0 66.761887 3389.0 92.384239 4039.0 106.028641 4016.0 112.039146 14188.0 118.658173 4128.0 118.66684 3578.0 129.069504 17172.0 130.166992 3988.0 139.989822 135871.0 141.987 38544.0 141.999481 3121.0 142.0047 4211.0 150.5914 2911.0 156.080704 34076.0 157.015869 25501.0 157.088654 19142.0 161.063889 4240.0 176.086884 18127.0 183.031952 80435.0 192.057724 22879.0 214.047577 7287.0 216.064468 5420.0 227.054932 83210.0 240.063385 7661.0 241.069839 5368.0 242.078537 6227977.0 247.086151 4822.0 248.096207 4540.0 256.079193 4444.0 268.039917 4591.0 269.04715 132476.0 276.113373 35858.0 283.064117 22292.0 312.089966 97459.0 342.103577 39886.0 362.111145 4321.0 381.058319 4427.0 398.087494 2069582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108010 PEPMASS=396.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro(3-pyridyl))-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccnc1Cl INCHI=InChI=1S/C18H15ClF3N3O2/c1-10-12(6-8-24-17(26)13-3-2-7-23-16(13)19)14-9-11(27-18(20,21)22)4-5-15(14)25-10/h2-5,7,9,25H,6,8H2,1H3,(H,24,26) INCHIAUX=WBPBZJALVPENLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108010 SCANS=5576 57.87344 2971.0 61.987881 5791.0 73.96978 2882.0 82.415382 3018.0 84.990517 6443.0 104.308647 3563.0 111.995888 43780.0 118.677383 3655.0 155.001785 139129.0 191.946274 17443.0 259.933899 3499.0 283.070099 66506.0 331.982788 20655.0 396.073364 2630906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108011 PEPMASS=442.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro(3-pyridyl))-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccnc1Cl INCHI=InChI=1S/C18H15ClF3N3O2/c1-10-12(6-8-24-17(26)13-3-2-7-23-16(13)19)14-9-11(27-18(20,21)22)4-5-15(14)25-10/h2-5,7,9,25H,6,8H2,1H3,(H,24,26) INCHIAUX=WBPBZJALVPENLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108011 SCANS=5577 51.754971 2208.0 58.636169 2369.0 66.757294 2350.0 82.417381 2879.0 92.399971 3884.0 114.593582 2836.0 146.186569 2503.0 155.001587 11923.0 200.036224 2512.0 201.639725 2833.0 305.916046 3784.0 317.986053 4012.0 396.073059 225711.0 441.996277 2752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108012 PEPMASS=420.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro(3-pyridyl))-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccnc1Cl INCHI=InChI=1S/C18H15ClF3N3O2/c1-10-12(6-8-24-17(26)13-3-2-7-23-16(13)19)14-9-11(27-18(20,21)22)4-5-15(14)25-10/h2-5,7,9,25H,6,8H2,1H3,(H,24,26) INCHIAUX=WBPBZJALVPENLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108012 SCANS=5578 58.84214 2385.0 73.960098 2712.0 74.30085 2740.0 76.299377 2539.0 104.292412 2866.0 176.087708 4477.0 420.069244 1825766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108013 PEPMASS=444.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(2-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NC(=Cc1ccco1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C26H25N3O4/c1-17-19(20-9-3-5-11-22(20)28-17)13-14-27-26(31)23(16-18-8-7-15-33-18)29-25(30)21-10-4-6-12-24(21)32-2/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b23-16- INCHIAUX=LLVXGQBNGWJCSK-KQWNVCNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108013 SCANS=5579 58.92598 3648.0 65.532738 3217.0 75.348801 3382.0 77.039108 7974.0 81.033997 3173.0 92.02607 4715.0 92.38472 4241.0 93.756157 3966.0 106.028778 68724.0 108.982964 4527.0 118.664963 4077.0 121.029114 5444.0 135.043961 4402157.0 157.088287 6553.0 158.096329 732953.0 162.018539 60936.0 175.12291 256854.0 175.140472 6840.0 196.075562 15144.0 197.060684 5495.0 213.077866 21936.0 214.086395 41615.0 224.071457 15346.0 227.058304 31550.0 242.080734 427673.0 255.053909 14467.0 268.92804 4444.0 269.065857 5267.0 270.075714 12317482.0 271.230774 4322.0 302.473297 4073.0 303.226959 8407.0 444.191681 71376.0 444.674042 6218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108014 PEPMASS=442.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(2-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NC(=Cc1ccco1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C26H25N3O4/c1-17-19(20-9-3-5-11-22(20)28-17)13-14-27-26(31)23(16-18-8-7-15-33-18)29-25(30)21-10-4-6-12-24(21)32-2/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b23-16- INCHIAUX=LLVXGQBNGWJCSK-KQWNVCNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108014 SCANS=5580 66.756401 3414.0 69.777367 2853.0 73.96859 3010.0 77.1642 2668.0 78.046593 3183.0 81.034607 2775.0 89.874939 3038.0 93.03437 3537.0 104.305733 2816.0 106.030006 20229.0 107.037727 55465.0 108.045723 5934.0 118.03019 4521.0 134.024887 27679.0 146.024689 12378.0 149.03569 15809.0 150.04393 4611.0 150.055817 23843.0 152.035461 15288.0 154.341003 2940.0 156.081543 5291.0 166.065628 3968.0 172.052933 3139.0 173.108612 123232.0 177.030731 337407.0 181.054688 3289.0 182.061539 69705.0 183.044998 13166.0 187.076065 3412.0 199.066223 5609.0 199.087921 33108.0 200.048203 80530.0 200.06958 6486.0 210.056015 118184.0 214.087677 13250.0 215.071365 97116.0 225.067413 27588.0 226.051849 6828.0 227.060684 22286.0 228.068802 3521.0 242.08371 42911.0 253.061996 89246.0 257.093506 17740.0 259.041504 3185.0 267.077332 101151.0 270.065063 3608.0 280.085327 5273.0 285.088287 119019.0 291.114594 3687.0 305.025757 3203.0 307.144348 20977.0 316.110504 6915.0 317.987946 5082.0 334.119843 204571.0 335.128082 14534.0 382.155731 2940.0 392.142883 7305.0 405.337555 3511.0 410.150696 35441.0 424.166901 293956.0 442.17746 2530102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108015 PEPMASS=466.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(2-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NC(=Cc1ccco1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C26H25N3O4/c1-17-19(20-9-3-5-11-22(20)28-17)13-14-27-26(31)23(16-18-8-7-15-33-18)29-25(30)21-10-4-6-12-24(21)32-2/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b23-16- INCHIAUX=LLVXGQBNGWJCSK-KQWNVCNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108015 SCANS=5581 50.054821 3653.0 52.647331 4296.0 60.48674 3938.0 66.749352 4836.0 78.969727 3723.0 118.664192 4510.0 143.009995 4750.0 146.254639 4473.0 156.04097 7106.0 157.978775 4270.0 158.096176 74506.0 158.108337 4625.0 187.047852 33783.0 197.104843 70806.0 209.069122 9117.0 269.090729 5583.0 291.076019 5366.0 292.057678 378258.0 309.084808 19081.0 331.126678 33781.0 448.161987 20356.0 463.58313 22282.0 466.173553 20137018.0 468.783661 22808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108016 PEPMASS=488.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(2-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NC(=Cc1ccco1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C26H25N3O4/c1-17-19(20-9-3-5-11-22(20)28-17)13-14-27-26(31)23(16-18-8-7-15-33-18)29-25(30)21-10-4-6-12-24(21)32-2/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b23-16- INCHIAUX=LLVXGQBNGWJCSK-KQWNVCNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108016 SCANS=5582 55.298641 2468.0 66.757797 3499.0 102.886162 2423.0 117.77916 2486.0 132.760483 2537.0 137.626862 2476.0 173.108414 3760.0 177.030655 12519.0 210.056183 2986.0 212.31514 2430.0 212.33757 2974.0 239.727509 2630.0 253.062073 3122.0 285.088928 4055.0 306.708435 2415.0 315.413483 2496.0 334.118988 4363.0 375.553497 2715.0 424.163116 5410.0 442.176941 203389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108017 PEPMASS=494.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-6-ethoxychromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)c2c1 INCHI=InChI=1S/C27H28ClN3O4/c1-3-33-22-7-8-25-23(15-22)20(14-26(32)35-25)16-30-9-11-31(12-10-30)17-24-18(2)34-27(29-24)19-5-4-6-21(28)13-19/h4-8,13-15H,3,9-12,16-17H2,1-2H3 INCHIAUX=YECWXFKOSKEVBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108017 SCANS=5583 54.232521 31560.0 56.04982 138343.0 56.383732 28211.0 62.838379 26677.0 69.033867 5102882.0 70.065376 60336.0 73.72374 27925.0 76.073189 33602.0 83.060623 1005174.0 84.068367 745925.0 85.076286 701390.0 86.083832 161959.0 87.091408 63848.0 97.07592 703194.0 99.091904 247250.0 104.286957 40630.0 106.032539 29853.0 109.873367 35291.0 138.010452 12898625.0 138.99472 285676.0 156.020752 141158.0 175.075363 349723.0 179.035706 50325.0 189.090836 60357.0 191.070389 150982.0 203.070053 316147.0 205.085831 196025.0 205.272552 68216.0 206.036591 109191336.0 206.806854 52118.0 208.052002 359803.0 211.372208 44483.0 244.096451 71774.0 246.112122 522698.0 247.063202 281924.0 260.126038 46569.0 266.095306 60943.0 271.14325 54594.0 287.138458 1049649.0 288.14621 162161.0 289.154175 15566609.0 291.115784 46900.0 301.153595 173471.0 357.181396 63610.0 380.101929 124889.0 408.099609 731417.0 491.345062 36848.0 494.183472 87321992.0 497.041595 38114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108018 PEPMASS=516.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-6-ethoxychromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)c2c1 INCHI=InChI=1S/C27H28ClN3O4/c1-3-33-22-7-8-25-23(15-22)20(14-26(32)35-25)16-30-9-11-31(12-10-30)17-24-18(2)34-27(29-24)19-5-4-6-21(28)13-19/h4-8,13-15H,3,9-12,16-17H2,1-2H3 INCHIAUX=YECWXFKOSKEVBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108018 SCANS=5584 56.013241 2563.0 62.409889 3041.0 88.826523 2780.0 165.392365 3494.0 208.499985 3156.0 259.249451 3155.0 312.087616 6393.0 516.165955 3618619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108019 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxycinnamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108019 SCANS=5585 58.004471 193714.0 58.760151 176290.0 59.747478 184829.0 62.880951 169284.0 66.733147 197848.0 72.164978 179481.0 85.926323 216992.0 91.055412 216810.0 92.364563 260244.0 116.134377 168535.0 117.034576 885300.0 119.050377 187525680.0 163.040298 8425700.0 165.755814 216899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108020 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxycinnamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108020 SCANS=5586 53.039051 105219.0 58.778439 31120.0 68.210533 28787.0 69.788879 25984.0 91.054413 886410.0 92.354286 37672.0 93.070122 302897.0 95.04924 457171.0 103.054253 6230387.0 104.262749 39928.0 119.049316 137769.0 121.057426 29203.0 121.064873 1306721.0 123.044113 9498364.0 147.044113 9109617.0 165.054489 307337.0 168.181198 33083.0 177.281555 27637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108021 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxycinnamic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108021 SCANS=5587 53.03915 53504.0 59.043869 27407.0 69.97081 25052.0 78.183937 31203.0 82.378952 35503.0 83.919502 27682.0 91.054398 1844477.0 92.354187 28454.0 103.054283 6490124.0 106.072639 28174.0 109.390953 29397.0 110.284447 27949.0 114.456306 32206.0 116.133423 27635.0 119.048882 70948.0 147.044174 13312218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108022 PEPMASS=355.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-1,3-dihydroquinazoline-2,4-dio ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Cn2c(=O)c3ccccc3n(C)c2=O)cc1OC INCHI=InChI=1S/C19H18N2O5/c1-20-14-7-5-4-6-13(14)18(23)21(19(20)24)11-15(22)12-8-9-16(25-2)17(10-12)26-3/h4-10H,11H2,1-3H3 INCHIAUX=VWPLJCWJTKHHMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108022 SCANS=5588 56.014 15119.0 86.90226 3603.0 92.381538 4050.0 92.388184 3980.0 104.050171 7565.0 115.835197 3909.0 129.942993 3109.0 132.044189 95892.0 134.059952 18607.0 145.075714 6165.0 146.023758 6886.0 150.055176 7351.0 151.075256 21371.0 159.054947 177614.0 161.070786 134094.0 161.085037 6842.0 165.054382 40161.0 166.057922 4041.0 176.45755 4562.0 177.065598 5318600.0 177.677582 5173.0 188.394699 4476.0 189.065506 4440757.0 189.741837 4666.0 207.076126 3044319.0 209.077911 3792.0 216.235336 6119.0 217.060425 6064572.0 230.092087 24715.0 266.970856 3861.0 308.900574 7926.0 337.117371 22365.0 355.12793 3667428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108023 PEPMASS=377.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-1,3-dihydroquinazoline-2,4-dio ne CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Cn2c(=O)c3ccccc3n(C)c2=O)cc1OC INCHI=InChI=1S/C19H18N2O5/c1-20-14-7-5-4-6-13(14)18(23)21(19(20)24)11-15(22)12-8-9-16(25-2)17(10-12)26-3/h4-10H,11H2,1-3H3 INCHIAUX=VWPLJCWJTKHHMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108023 SCANS=5589 58.04575 3054.0 68.129501 2860.0 80.826797 3216.0 101.486557 2792.0 117.980614 2997.0 222.07164 2723.0 232.600662 2876.0 264.614655 3265.0 362.087433 13567.0 375.216217 3513.0 377.110077 5245021.0 379.015381 5613.0 395.121826 7074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108024 PEPMASS=254.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[(ethylpropyl)amino]methyl}-2,6-dimethoxyphenol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)NCc1cc(OC)c(O)c(OC)c1 INCHI=InChI=1S/C14H23NO3/c1-5-11(6-2)15-9-10-7-12(17-3)14(16)13(8-10)18-4/h7-8,11,15-16H,5-6,9H2,1-4H3 INCHIAUX=XZWUNDVEERAKAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108024 SCANS=5590 51.948792 2915.0 60.543369 3151.0 71.08596 47816.0 74.487648 2920.0 82.409683 3960.0 88.112373 2315102.0 95.513092 3683.0 106.041992 5080.0 123.043777 12228.0 124.051758 6271.0 137.060333 3588.0 149.055527 5385.0 151.039795 4968.0 152.047562 12305.0 155.974792 4613.0 164.070587 147116.0 165.07431 313545.0 167.070343 9722073.0 231.841248 3381.0 254.156342 91139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108025 PEPMASS=348.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluorophenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3cccc(F)c3)n(C)c2n1 INCHI=InChI=1S/C15H14FN5O2S/c1-8-17-13-12(14(23)18-8)20-15(21(13)2)24-7-11(22)19-10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=IDEUREXSPXSIDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108025 SCANS=5591 52.672619 3037.0 56.72258 3111.0 62.54023 3276.0 63.103439 3589.0 63.780201 2628.0 76.708672 3364.0 86.423187 3287.0 87.646461 3349.0 104.272293 3314.0 124.055527 54419.0 127.493942 3122.0 147.3293 3582.0 152.049622 4338.0 154.007202 23945.0 163.062073 4979.0 164.068161 4102.0 165.076996 17935.0 168.024521 3863.0 195.03331 1356392.0 196.041916 17098.0 197.049103 3850.0 209.048889 1306875.0 222.020966 5317.0 224.968033 4077.0 236.097488 7230.0 237.043655 7929315.0 237.995148 14073.0 250.076096 4730.0 330.08017 32629.0 348.091736 935881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108026 PEPMASS=346.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluorophenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3cccc(F)c3)n(C)c2n1 INCHI=InChI=1S/C15H14FN5O2S/c1-8-17-13-12(14(23)18-8)20-15(21(13)2)24-7-11(22)19-10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=IDEUREXSPXSIDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108026 SCANS=5592 56.051418 2571.0 57.975121 14261.0 60.540901 3223.0 79.029663 4196.0 87.793068 2995.0 93.045891 2977.0 104.291382 2945.0 110.041451 4017.0 142.33638 2620.0 149.027878 22106.0 152.027908 3115.0 154.012909 18245.0 157.978302 3192.0 162.001801 71155.0 163.062576 292538.0 164.028961 6069.0 166.028244 3396.0 166.044357 94350.0 177.316513 3502.0 178.073578 12425.0 179.057999 16815.0 182.008347 232432.0 193.019669 11144.0 194.026855 762244.0 195.034714 465734.0 207.034561 41559.0 209.050354 257761.0 209.427856 4516.0 209.447723 5079.0 209.927933 3445.0 235.029373 121166.0 272.09549 253561.0 303.072418 15229.0 312.08963 4595.0 346.078156 1541889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108027 PEPMASS=370.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluorophenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3cccc(F)c3)n(C)c2n1 INCHI=InChI=1S/C15H14FN5O2S/c1-8-17-13-12(14(23)18-8)20-15(21(13)2)24-7-11(22)19-10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=IDEUREXSPXSIDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108027 SCANS=5593 67.977661 3204.0 73.943573 3028.0 82.387398 3687.0 92.365387 3374.0 118.638962 3583.0 120.211403 2858.0 121.429382 2599.0 129.950974 3216.0 136.194305 3219.0 154.783051 3128.0 187.059219 32857.0 218.022827 268462.0 227.054855 3629.0 231.031723 3733.0 259.024963 26491.0 311.949585 3092.0 367.83902 3050.0 370.0737 6759244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108028 PEPMASS=693.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluorophenyl)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3cccc(F)c3)n(C)c2n1 INCHI=InChI=1S/C15H14FN5O2S/c1-8-17-13-12(14(23)18-8)20-15(21(13)2)24-7-11(22)19-10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=IDEUREXSPXSIDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108028 SCANS=5594 66.7491 3271.0 73.960861 3178.0 74.042122 3486.0 77.468468 3203.0 90.769997 3014.0 92.388611 3971.0 96.824966 3259.0 163.06279 18435.0 165.686279 3096.0 166.044617 4820.0 182.008377 12055.0 194.026962 58810.0 195.034546 33656.0 209.050491 7404.0 235.02803 4388.0 272.095459 15090.0 316.432556 3443.0 346.077972 298669.0 417.957428 3092.0 446.979858 3697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108029 PEPMASS=382.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chloro-2,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl INCHI=InChI=1S/C18H20ClNO6/c1-22-13-9-12(14(23-2)8-11(13)19)20-18(21)10-6-15(24-3)17(26-5)16(7-10)25-4/h6-9H,1-5H3,(H,20,21) INCHIAUX=IEDPPUZDACCCIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108029 SCANS=5595 53.039211 3329.0 65.038803 3739.0 66.738747 3934.0 67.639214 3460.0 70.962952 3006.0 71.70298 2848.0 73.94825 3510.0 75.044411 3024.0 79.05442 40751.0 81.033653 6982.0 81.069832 24594.0 91.717903 3250.0 92.370148 2830.0 96.056961 7102.0 104.277092 3662.0 107.048569 3329.0 108.056923 3955.0 109.064484 44428.0 111.079674 5784.0 113.02298 17546.0 113.059647 4300.0 122.036057 18726.0 124.051567 36007.0 127.038803 3732.0 128.04689 33557.0 137.023621 5575.0 139.075195 112000.0 141.017868 29564.0 141.054535 3907.0 143.070572 3895.0 151.038773 4736.0 152.04657 118177.0 154.062439 60312.0 156.04155 55882.0 167.070328 4531.0 169.085876 38197.0 180.041504 5805.0 180.568817 3473.0 184.036926 6862.0 185.080917 14282.0 195.064911 6735724.0 195.776047 3645.0 196.067017 5821.0 208.60614 7012.0 262.909882 3391.0 364.093445 12945.0 382.104218 917830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108030 PEPMASS=404.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chloro-2,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl INCHI=InChI=1S/C18H20ClNO6/c1-22-13-9-12(14(23-2)8-11(13)19)20-18(21)10-6-15(24-3)17(26-5)16(7-10)25-4/h6-9H,1-5H3,(H,20,21) INCHIAUX=IEDPPUZDACCCIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108030 SCANS=5596 50.46508 2197.0 75.945419 2585.0 76.368599 2556.0 104.278587 2629.0 129.140289 2267.0 160.864349 2356.0 182.033707 2572.0 193.156738 2429.0 238.290848 2848.0 240.948105 2568.0 303.230103 4898.0 404.086395 953518.0 422.096771 3797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108031 PEPMASS=380.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chloro-2,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl INCHI=InChI=1S/C18H20ClNO6/c1-22-13-9-12(14(23-2)8-11(13)19)20-18(21)10-6-15(24-3)17(26-5)16(7-10)25-4/h6-9H,1-5H3,(H,20,21) INCHIAUX=IEDPPUZDACCCIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108031 SCANS=5597 72.53492 2292.0 73.236504 2084.0 80.944641 2158.0 91.525948 2527.0 91.699654 2161.0 104.290993 2394.0 128.389465 2106.0 153.01886 3592.0 174.955872 5337.0 175.959457 10808.0 206.303177 2317.0 207.698105 2235.0 243.947601 3024.0 319.025299 3701.0 334.048553 14494.0 349.996552 3673.0 350.043488 74602.0 365.067169 13369.0 379.984344 11616.0 380.091064 272566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108032 PEPMASS=358.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-chloro-3-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-16(14)21-11)8-9-20-18(23)12-6-7-15(19)17(10-12)22(24)25/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=BCBYZBBSAIDXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108032 SCANS=5598 57.1693 3240.0 60.53347 2757.0 73.945969 3251.0 115.054581 4457.0 117.070038 6442.0 120.667137 2820.0 129.069519 4869.0 130.064835 5356.0 131.085648 3606.0 132.080856 13680.0 143.072906 104015.0 144.080902 21751.0 145.084213 18418.0 149.886719 2959.0 156.080887 68963.0 157.088593 26645.0 158.096344 5979308.0 172.09938 27304.0 183.979324 24857.0 185.976669 31892.0 188.107117 24485.0 213.017654 16827.0 227.021576 106432.0 289.154694 3282.0 329.067322 3829.0 334.856537 4006.0 341.068939 27771.0 358.094818 1554098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108033 PEPMASS=356.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-chloro-3-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-16(14)21-11)8-9-20-18(23)12-6-7-15(19)17(10-12)22(24)25/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=BCBYZBBSAIDXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108033 SCANS=5599 62.069069 2932.0 84.990547 3778.0 92.998009 4610.0 104.280632 3047.0 110.295174 2675.0 116.595947 2862.0 130.066772 6920.0 141.982361 20930.0 151.997116 6257.0 155.985977 483550.0 159.019791 3938.0 182.001816 16873.0 188.772675 3499.0 198.991806 1349380.0 199.087616 122722.0 199.976166 34302.0 243.988098 3784.0 298.561859 3320.0 354.331635 4326.0 356.081055 5011303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108034 PEPMASS=402.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-chloro-3-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-16(14)21-11)8-9-20-18(23)12-6-7-15(19)17(10-12)22(24)25/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=BCBYZBBSAIDXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108034 SCANS=5600 67.396858 2455.0 73.954086 3294.0 81.056671 2615.0 82.39946 2846.0 104.288712 2696.0 118.657707 3648.0 129.975815 6054.0 154.321518 2603.0 155.985825 100292.0 179.88588 2569.0 198.99176 185162.0 199.086777 11408.0 209.135666 9403.0 231.341461 2525.0 245.093155 2563.0 309.976044 2589.0 356.081055 1629297.0 401.988586 11894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108035 PEPMASS=380.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-chloro-3-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-16(14)21-11)8-9-20-18(23)12-6-7-15(19)17(10-12)22(24)25/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=BCBYZBBSAIDXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108035 SCANS=5601 58.178242 2748.0 83.481056 2540.0 92.375267 2791.0 104.281448 2945.0 144.080658 52392.0 145.084061 15051.0 157.088684 25461.0 158.095367 24152.0 159.099319 4987.0 212.423904 2775.0 217.23732 3023.0 239.540604 3171.0 378.16861 3398.0 379.567993 214773.0 380.076416 2552557.0 380.565247 25476.0 398.089844 4147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108036 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Genkwanin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 INCHIAUX=JPMYFOBNRRGFNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108036 SCANS=5602 56.777229 2057.0 58.147861 1989.0 59.013359 2473.0 62.095482 1987.0 66.086403 2266.0 67.791809 2223.0 82.398689 2583.0 84.703773 2165.0 87.084053 2243.0 91.551712 2475.0 100.909286 2392.0 128.702362 2356.0 136.205963 3670.0 145.633194 2747.0 152.978363 9820.0 215.165939 16208.0 218.919418 3034.0 236.931152 14591.0 268.037628 118569.0 283.061401 352179.0 283.098969 28144.0 283.191193 10043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108037 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Genkwanin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 INCHIAUX=JPMYFOBNRRGFNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108037 SCANS=5603 50.460461 3239.0 96.300697 3350.0 102.785599 3350.0 116.237999 3897.0 118.643547 4157.0 119.048889 12825.0 145.02829 4567.0 164.258102 4326.0 167.03389 82597.0 185.045074 3860.0 225.054169 17475.0 240.231796 17785.0 242.056732 116578.0 244.06662 4730.0 246.816925 4071.0 268.073212 6015.0 270.05188 293694.0 283.05835 6956.0 283.826721 24666.0 284.067322 6842.0 285.075409 16158004.0 286.329834 19366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108038 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Genkwanin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 INCHIAUX=JPMYFOBNRRGFNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108038 SCANS=5604 57.347229 2753.0 65.215492 2379.0 65.572456 2738.0 67.008461 2825.0 103.94532 2469.0 105.580093 2517.0 155.001572 2517.0 200.461456 2637.0 216.480133 2542.0 283.062378 16975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108039 PEPMASS=338.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-[2-(2-chlorophenoxy)ethy l]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCCOc2ccccc2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C15H16ClN3O4/c1-18-11(9-13(20)19(2)15(18)22)14(21)17-7-8-23-12-6-4-3-5-10(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21) INCHIAUX=ZBJDHQSCZOIQIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108039 SCANS=5605 56.049931 71053.0 58.065472 19443.0 68.049767 6997.0 69.033768 31810.0 70.029022 7890.0 72.044533 32364.0 80.049553 6931.0 82.028893 359162.0 82.065269 73894.0 83.024323 8068.0 83.060402 41544.0 84.044533 107742.0 92.382019 3893.0 96.044434 26298.0 97.075859 15763.0 98.059937 7266.0 106.138847 3487.0 108.044273 27682.0 109.075577 7128.0 110.02327 4881.0 110.059776 19785.0 111.055038 64195.0 112.038887 6156.0 124.039253 29206.0 125.070808 620915.0 126.045219 3580.0 126.054024 25216.0 129.010025 14524.0 136.039001 29163.0 139.049286 7912.0 141.065674 100453.0 144.08049 36644.0 153.065628 2203389.0 154.073364 431214.0 154.094009 5268.0 155.02562 35980.0 155.044418 5176.0 155.081329 48540.0 166.060532 15159.0 166.073959 16020.0 167.044815 82677.0 167.080872 41278.0 168.089081 92354.0 182.09169 21005.0 185.408661 4182.0 186.062531 7317.0 196.072067 4334.0 210.08699 2587129.0 229.577393 3900.0 254.92511 3718.0 277.037994 4246.0 281.067322 4849.0 316.096619 15086.0 318.08728 124541.0 338.089386 8723014.0 338.602448 13842.0 353.838684 3715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108040 PEPMASS=336.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-[2-(2-chlorophenoxy)ethy l]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCCOc2ccccc2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C15H16ClN3O4/c1-18-11(9-13(20)19(2)15(18)22)14(21)17-7-8-23-12-6-4-3-5-10(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21) INCHIAUX=ZBJDHQSCZOIQIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108040 SCANS=5606 60.170681 2547.0 63.907951 2484.0 66.75766 3687.0 85.481163 2332.0 85.696907 2668.0 91.046822 2445.0 118.679176 3855.0 126.894081 3101.0 126.995491 2663140.0 139.051865 5008.0 146.118927 2650.0 184.432678 2866.0 211.17662 3328.0 217.557907 2559.0 335.929413 4437.0 336.078491 6112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108041 PEPMASS=372.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-[2-(2-chlorophenoxy)ethy l]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCCOc2ccccc2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C15H16ClN3O4/c1-18-11(9-13(20)19(2)15(18)22)14(21)17-7-8-23-12-6-4-3-5-10(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21) INCHIAUX=ZBJDHQSCZOIQIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108041 SCANS=5607 52.268829 2195.0 73.971809 2994.0 92.400177 2728.0 104.309929 4094.0 107.002617 2307.0 116.175003 2190.0 120.610863 2208.0 126.995743 666804.0 136.237808 2938.0 147.563797 2889.0 235.926605 21780.0 238.705612 2548.0 299.364136 2538.0 329.676941 2581.0 336.075928 114709.0 372.000916 10211.0 372.051575 12515.0 387.536499 2478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108042 PEPMASS=675.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-[2-(2-chlorophenoxy)ethy l]carboxamide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCCOc2ccccc2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C15H16ClN3O4/c1-18-11(9-13(20)19(2)15(18)22)14(21)17-7-8-23-12-6-4-3-5-10(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21) INCHIAUX=ZBJDHQSCZOIQIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108042 SCANS=5608 56.049931 5822.0 69.033691 6229.0 82.029007 43426.0 82.065247 7962.0 82.410507 4093.0 83.060471 4983.0 84.044617 14606.0 104.29557 3869.0 111.055038 4736.0 125.070824 95493.0 126.055023 4532.0 134.253677 3662.0 141.065491 13297.0 153.065613 616273.0 154.073318 43204.0 155.026031 6950.0 167.045364 17165.0 168.088821 5585.0 210.08699 810935.0 222.55127 3276.0 338.089417 4153825.0 450.40683 4496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108043 PEPMASS=524.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C29H33NO8/c1-15-25(29(32)38-7)26(18-13-23(35-4)28(37-6)24(14-18)36-5)27-19(30-15)10-17(11-20(27)31)16-8-9-21(33-2)22(12-16)34-3/h8-9,12-14,17,26,30H,10-11H2,1-7H3 INCHIAUX=GZEFCMIQEJLETH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108043 SCANS=5609 82.399323 3973.0 87.427307 3789.0 95.153969 3447.0 106.238319 3272.0 118.655884 3781.0 124.051918 15195.0 131.072815 15179.0 139.075134 73149.0 146.095764 17554.0 149.046768 20223.0 151.063568 3613.0 151.075195 34811.0 158.059845 40657.0 160.038864 44673.0 164.070435 65898.0 164.511307 4549.0 168.550629 3935.0 174.091171 55426.0 179.093597 7105.0 181.895874 3562.0 186.054688 114712.0 190.085861 117924.0 191.07074 6296.0 192.065125 870270.0 196.520599 3413.0 218.08075 641242.0 236.090805 50537.0 296.123352 4918.0 308.090393 5330.0 312.122375 4771.0 314.138611 6432.0 324.122131 52727.0 326.101624 94658.0 328.116028 5011.0 340.116119 54427.0 341.125824 16377.0 354.417755 5018.0 356.148438 6634756.0 357.892059 5692.0 370.821259 3969.0 446.157379 7453.0 462.154572 4732.0 492.200897 84736.0 524.227539 66741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108044 PEPMASS=546.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C29H33NO8/c1-15-25(29(32)38-7)26(18-13-23(35-4)28(37-6)24(14-18)36-5)27-19(30-15)10-17(11-20(27)31)16-8-9-21(33-2)22(12-16)34-3/h8-9,12-14,17,26,30H,10-11H2,1-7H3 INCHIAUX=GZEFCMIQEJLETH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108044 SCANS=5610 81.154373 3387.0 104.272057 5057.0 123.600609 3400.0 127.71666 3483.0 133.141037 3732.0 200.790436 3450.0 440.133759 4404.0 454.157532 4832.0 472.168823 8387.0 484.18045 9207.0 485.144775 4083.0 488.163055 5467.0 498.143738 10097.0 500.165405 15483.0 502.179504 29503.0 512.169434 28079.0 516.161499 96626.0 530.180298 31137.0 531.184204 87955.0 542.920227 6341.0 546.209106 9035837.0 549.52533 5412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108045 PEPMASS=522.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C29H33NO8/c1-15-25(29(32)38-7)26(18-13-23(35-4)28(37-6)24(14-18)36-5)27-19(30-15)10-17(11-20(27)31)16-8-9-21(33-2)22(12-16)34-3/h8-9,12-14,17,26,30H,10-11H2,1-7H3 INCHIAUX=GZEFCMIQEJLETH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108045 SCANS=5611 65.002853 20565.0 81.034378 26168.0 82.006157 4480.0 93.034187 7266.0 95.013573 18478.0 96.992943 18095.0 97.029404 39655.0 98.001701 5149.0 99.00885 4573.0 106.066147 5302.0 109.029671 43666.0 110.000923 51861.0 112.987373 7400.0 120.993103 20311.0 123.008492 21074.0 124.987823 15306.0 125.024467 69592.0 125.995796 89648.0 137.024338 232329.0 137.060883 6451.0 137.99588 94495.0 138.03212 22797.0 139.003403 16763.0 140.01123 15606.0 141.019196 47802.0 146.024231 3569.0 149.047928 22602.0 153.019333 176741.0 153.055756 114898.0 153.990646 52657.0 155.03508 49724.0 155.35881 4055.0 158.061279 7427.0 164.071701 168991.0 168.042847 68054.0 169.014221 21974.0 181.013489 6652.0 181.038162 17183.0 187.987411 3974.0 203.05806 8980.0 211.061249 6056.0 216.066422 118997.0 264.102356 5813.0 266.08786 4070.0 266.119324 33766.0 268.061676 4794.0 268.094818 4196.0 270.078491 7610.0 278.119019 18064.0 280.097351 21827.0 281.10495 8802.0 283.084442 6020.0 284.094238 7852.0 284.129517 29310.0 294.114319 23305.0 296.093933 8359.0 296.128937 118816.0 298.108643 13907.0 299.080292 22117.0 299.115479 6427.0 300.087402 13911.0 310.107361 7812.0 312.126953 4456.0 314.10376 103067.0 315.111084 31034.0 322.109161 5918.0 324.08783 151866.0 324.128662 5065.0 325.094879 59406.0 326.139923 7294.0 338.103516 155696.0 339.111206 92459.0 340.11908 169609.0 342.099182 7064.0 352.119659 6301.0 354.134613 559137.0 362.666748 4907.0 389.12616 5494.0 400.112396 4727.0 401.131775 4300.0 416.15097 25370.0 417.121552 66669.0 418.129272 113643.0 428.115479 18224.0 429.123322 6194.0 430.083557 25898.0 432.145111 193112.0 433.152649 197824.0 445.115845 57049.0 446.161133 24599.0 448.17691 171865.0 448.248322 5418.0 460.140106 150842.0 460.21228 7090.0 461.148041 58478.0 462.119629 5368.0 463.161804 6225.0 464.171356 14989.0 474.155273 8310.0 475.162994 5458.0 476.174347 72110.0 477.145721 51962.0 478.189941 6445.0 481.362244 4163.0 490.184418 33373.0 492.166168 202244.0 506.186096 15496.0 507.191101 103829.0 519.098511 13531.0 522.213806 9332024.0 525.359985 15123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108046 PEPMASS=568.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C29H33NO8/c1-15-25(29(32)38-7)26(18-13-23(35-4)28(37-6)24(14-18)36-5)27-19(30-15)10-17(11-20(27)31)16-8-9-21(33-2)22(12-16)34-3/h8-9,12-14,17,26,30H,10-11H2,1-7H3 INCHIAUX=GZEFCMIQEJLETH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108046 SCANS=5612 103.828499 3083.0 104.291946 2445.0 104.30014 2563.0 107.422897 3644.0 112.986092 2968.0 130.787033 2670.0 135.781906 2624.0 137.024506 4826.0 153.057098 4160.0 157.982788 2709.0 206.654343 2502.0 227.96553 20123.0 295.953156 27692.0 354.134094 23376.0 431.931824 5757.0 432.144745 5090.0 448.1763 6319.0 450.960602 3166.0 460.136749 3832.0 522.213501 380959.0 535.477905 2695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108047 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cortodoxone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1 INCHIAUX=WHBHBVVOGNECLV-VLAJLFEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108047 SCANS=5613 60.05109 4562.0 60.52113 4094.0 67.054573 19065.0 69.070251 14985.0 69.634163 4219.0 75.568497 2954.0 79.054382 59469.0 81.070084 85334.0 83.043999 7145.0 83.049347 148816.0 83.085831 5713.0 91.054314 17162.0 93.069946 47093.0 95.049393 5349.0 95.085548 62822.0 97.064819 2158305.0 99.043953 5496.0 103.796799 4121.0 104.088654 3832.0 104.257843 3952.0 105.069908 52142.0 107.049248 5073.0 107.085548 57666.0 109.064774 1712449.0 109.101303 21404.0 111.08036 6541.0 113.059563 7915.0 116.398247 3559.0 117.069702 7014.0 119.085426 78636.0 121.064568 54390.0 121.1007 37396.0 123.080353 179791.0 125.059608 17670.0 127.075256 4451.0 129.069656 15758.0 131.085541 58389.0 133.065109 6119.0 133.101044 55616.0 135.080246 33913.0 135.116745 14788.0 137.09613 24218.0 141.069901 13757.0 143.08548 62562.0 145.101074 88456.0 147.080353 33665.0 147.116592 59267.0 149.096161 55426.0 149.132706 8338.0 151.075577 13709.0 151.110825 6639.0 153.090927 12553.0 155.085892 25582.0 157.101288 64123.0 159.079636 14152.0 159.116699 93171.0 161.096481 64923.0 161.132309 63207.0 163.111496 82005.0 163.148529 4161.0 167.085236 5476.0 169.101349 68315.0 171.079941 5624.0 171.116486 58643.0 173.096008 42824.0 173.132431 85506.0 175.112 36069.0 175.148148 27449.0 177.127243 53285.0 179.106735 8367.0 181.101135 23374.0 183.11673 56088.0 185.095367 17847.0 185.132355 70370.0 187.111725 49424.0 187.147842 46389.0 189.127335 45779.0 191.142563 16823.0 193.101791 3757.0 195.11705 40332.0 196.125717 4249.0 197.132034 44025.0 199.111313 20685.0 199.147263 26483.0 201.127579 34369.0 201.162613 6906.0 202.134384 3852.0 203.143112 59951.0 205.121841 6440.0 207.116592 12614.0 207.136948 4827.0 209.132919 51624.0 211.110809 6053.0 211.147934 46014.0 213.126602 19754.0 213.162933 24680.0 215.142654 49716.0 217.158371 7848.0 219.137634 17433.0 221.153214 16997.0 223.111053 5532.0 223.147598 31555.0 225.126083 4861.0 225.163681 58828.0 227.142548 22481.0 227.179138 5540.0 229.121002 3984.0 229.158401 39580.0 231.173477 5008.0 233.130737 5603.0 233.153534 20166.0 235.149307 30996.0 237.127548 7250.0 237.162628 5258.0 239.142288 14408.0 239.180298 4371.0 241.158432 27236.0 241.183701 4260.0 243.174576 44566.0 245.154343 7220.0 245.189682 4820.0 247.168793 15806.0 249.165298 25374.0 251.143143 14144.0 251.178604 73950.0 252.186829 19279.0 253.158112 60747.0 253.194458 60584.0 255.174652 8781.0 259.169586 7754.0 260.367126 3741.0 263.178223 14750.0 265.160339 5316.0 265.194946 30969.0 266.906647 5302.0 267.173523 14151.0 269.155548 7955.0 269.189331 165992.0 269.222809 5979.0 270.195557 27611.0 271.171204 7616.0 271.205109 80089.0 275.179657 35778.0 281.18924 60223.0 283.203369 48148.0 287.200134 21323.0 293.189514 159333.0 299.2005 112585.0 301.214294 12422.0 311.199951 293716.0 317.21109 44463.0 329.210602 410151.0 345.553955 7436.0 347.221222 8353788.0 348.903381 7762.0 350.217255 3746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108048 PEPMASS=391.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cortodoxone CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1 INCHIAUX=WHBHBVVOGNECLV-VLAJLFEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108048 SCANS=5614 52.927639 2471.0 71.858078 3031.0 73.949112 3506.0 92.373573 2493.0 96.960693 2275.0 118.649811 2857.0 174.955658 2988.0 267.061127 2502.0 285.186127 160963.0 294.897644 3648.0 299.165497 44914.0 303.195831 12869.0 313.181183 819557.0 315.196747 152245.0 327.196472 47481.0 329.175079 3295.0 330.661469 2595.0 344.876068 14238.0 345.207092 100738.0 347.186554 81872.0 360.610687 2634.0 391.21347 148054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108049 PEPMASS=381.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cortodoxone CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1 INCHIAUX=WHBHBVVOGNECLV-VLAJLFEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108049 SCANS=5615 57.356232 2111.0 64.283623 2635.0 66.913628 2328.0 67.930107 2386.0 72.366013 2180.0 77.431229 2094.0 78.164413 2492.0 80.371391 2325.0 82.118927 2770.0 99.021561 2285.0 120.358047 2153.0 174.955963 9837.0 176.455246 2737.0 188.541519 2820.0 209.712448 4062.0 215.528625 2577.0 244.947067 3847.0 268.411835 2423.0 381.183441 70373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108050 PEPMASS=452.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazinyl}-N-(3-methylthiophenyl)ace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cccc(SC)c4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O3S/c1-3-18-7-8-23-22(13-18)19(14-25(30)31-23)16-27-9-11-28(12-10-27)17-24(29)26-20-5-4-6-21(15-20)32-2/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29) INCHIAUX=NGTSRFJHFKEKPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108050 SCANS=5616 56.049938 20403.0 56.746109 2830.0 58.065639 16999.0 64.566177 2810.0 70.065483 103513.0 72.081146 17377.0 76.266724 2654.0 85.076462 3805.0 92.41375 3508.0 97.07605 624806.0 98.08387 12491.0 99.091927 6729.0 105.983269 2712.0 111.091637 5379.0 142.855347 3556.0 159.080719 4100.0 200.107788 6441.0 228.101944 6636.0 235.830658 2767.0 240.103638 3483.0 242.11795 19546.0 270.13623 3153.0 285.159271 532407.0 299.104309 3850.0 321.884003 2938.0 452.199341 1655036.0 474.198303 3165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108051 PEPMASS=474.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazinyl}-N-(3-methylthiophenyl)ace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cccc(SC)c4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O3S/c1-3-18-7-8-23-22(13-18)19(14-25(30)31-23)16-27-9-11-28(12-10-27)17-24(29)26-20-5-4-6-21(15-20)32-2/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29) INCHIAUX=NGTSRFJHFKEKPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108051 SCANS=5617 60.430759 2524.0 61.499088 2660.0 73.981209 3018.0 79.711342 2735.0 85.463287 2565.0 97.376007 2714.0 104.325783 3162.0 105.931923 2661.0 132.237991 3045.0 174.546356 2783.0 211.115219 3338.0 211.819351 2741.0 286.097656 13204.0 474.181396 3093022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108052 PEPMASS=496.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazinyl}-N-(3-methylthiophenyl)ace tamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cccc(SC)c4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O3S/c1-3-18-7-8-23-22(13-18)19(14-25(30)31-23)16-27-9-11-28(12-10-27)17-24(29)26-20-5-4-6-21(15-20)32-2/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29) INCHIAUX=NGTSRFJHFKEKPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108052 SCANS=5618 72.343597 2297.0 73.976967 2771.0 91.271111 2804.0 92.407028 2986.0 138.038757 4874.0 150.00267 4291.0 154.197098 2510.0 223.092072 3481.0 254.793335 2692.0 264.117462 3993.0 291.883759 3458.0 346.655731 2499.0 359.871796 3637.0 427.861481 5559.0 450.186737 137897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108053 PEPMASS=450.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazinyl}-N-(3-methylthiophenyl)ace tamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cccc(SC)c4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O3S/c1-3-18-7-8-23-22(13-18)19(14-25(30)31-23)16-27-9-11-28(12-10-27)17-24(29)26-20-5-4-6-21(15-20)32-2/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29) INCHIAUX=NGTSRFJHFKEKPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108053 SCANS=5619 57.844929 3252.0 58.646118 3580.0 73.833458 3323.0 82.029663 61140.0 92.40918 3727.0 109.077538 5054.0 110.061783 5523.0 121.066513 3602.0 123.015167 106156.0 123.025513 4083.0 135.056442 5676.0 138.038605 644120.0 145.066299 24512.0 147.08197 14396.0 150.00206 171870.0 159.081879 16526.0 161.024826 4833.0 164.017868 18835.0 164.054321 5857.0 174.092773 6454.0 175.077057 23299.0 185.061218 5416.0 185.097733 22129.0 186.092621 94426.0 187.076782 107513.0 187.113632 5768.0 195.06012 271183.0 199.06366 12065.0 200.108475 7253.0 201.078842 43287.0 202.087494 55273.0 207.060989 13590.0 212.072708 4370.0 214.087921 59816.0 214.124496 19704.0 219.060287 39109.0 221.075882 99495.0 223.0914 323265.0 227.096329 13333.0 228.103134 85832.0 230.119049 69350.0 235.091522 16155.0 238.10228 46242.0 240.139847 4878.0 247.0914 6013.0 248.08522 23303.0 254.104248 3369.0 255.115402 6018.0 257.093658 103650.0 262.103241 26336.0 264.087952 8084.0 264.117706 223626.0 267.14975 3871.0 269.130096 17550.0 283.145416 50251.0 285.161346 127596.0 293.130646 4919.0 311.140167 43568.0 313.564209 3266.0 362.117401 4402.0 450.186676 5340933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108054 PEPMASS=297.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 INCHI=InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21) INCHIAUX=MZLDSYCNJZQTAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108054 SCANS=5620 63.708672 2378.0 67.018532 35041.0 67.476479 2138.0 68.995399 5053.0 69.034233 9787.0 82.408989 2338.0 91.680794 2315.0 92.92765 3188.0 100.003609 2687.0 110.024803 89784.0 112.985687 75919.0 116.050484 34715.0 118.664879 4531.0 119.979301 2581.0 123.455116 2281.0 124.040604 58974.0 142.066605 3009.0 149.608963 2194.0 150.019516 18503.0 159.092926 2473.0 166.923737 2703.0 168.030441 351467.0 183.056625 2613.0 185.07222 14729.0 186.0569 4218.0 253.098587 95946.0 259.718231 2530.0 297.088226 1061946.0 319.013977 3151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108055 PEPMASS=299.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 INCHI=InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21) INCHIAUX=MZLDSYCNJZQTAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108055 SCANS=5621 55.641102 2730.0 73.945534 3925.0 74.760529 2697.0 80.049812 4033.0 81.033768 49507.0 91.054329 358817.0 94.028793 3328.0 95.012787 503666.0 96.044441 26539.0 104.274849 3418.0 108.044273 51931.0 110.060112 50917.0 112.039093 32879.0 113.023582 5056.0 118.065063 39164.0 118.645348 3332.0 118.92672 3016.0 130.065063 982535.0 132.08046 18350.0 136.039215 542708.0 142.064972 22980.0 144.044281 174365.0 144.080521 28516.0 146.059921 152065.0 152.034363 6675.0 157.074997 3375.0 157.954651 3459.0 158.060379 22860.0 158.083374 45496.0 159.091583 67398.0 160.075516 94359.0 164.033691 20621.0 167.07312 15581.0 168.080673 7026.0 170.044586 7198.0 170.059799 171740.0 180.080368 44962.0 182.044632 56943.0 182.096237 92951.0 185.070694 106888.0 185.087799 5389.0 185.383118 2623.0 188.070312 651295.0 192.081192 6090.0 196.074234 3850.0 207.072617 5746.0 208.075394 66342.0 210.091019 229514.0 224.070023 6543.0 224.093307 3500.0 225.100937 4511.0 226.085754 5968.0 235.086502 34913.0 236.04277 3639.0 236.070038 125625.0 253.096756 3003709.0 263.081207 15576.0 266.948212 3152.0 280.538544 3688.0 281.091492 221807.0 282.075684 14340.0 299.102356 278434.0 299.139038 39657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108056 PEPMASS=321.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 INCHI=InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21) INCHIAUX=MZLDSYCNJZQTAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108056 SCANS=5622 50.209358 2524.0 52.144409 2523.0 76.840828 2444.0 76.897888 2222.0 89.584503 3178.0 92.375023 4240.0 135.005066 55418.0 136.20462 2860.0 181.073456 333349.0 185.386139 2796.0 189.546799 2551.0 210.05217 4747.0 248.42659 2836.0 321.084045 3821674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108057 PEPMASS=595.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 INCHI=InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21) INCHIAUX=MZLDSYCNJZQTAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108057 SCANS=5623 55.426949 2899.0 59.890598 2925.0 67.018478 21886.0 69.034088 4412.0 82.406464 3823.0 101.375778 2677.0 110.016876 5094.0 110.024673 78261.0 116.050583 28013.0 122.450951 2811.0 124.04039 51948.0 150.019379 14223.0 168.030121 226614.0 185.071915 17276.0 253.098892 38211.0 297.088135 1894963.0 303.257904 5340.0 311.314789 3070.0 498.272919 3589.0 511.837158 3299.0 595.177002 4527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108058 PEPMASS=420.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c1 INCHI=InChI=1S/C25H29N3O3/c1-17-4-6-19(3)22(12-17)26-24(29)16-28-10-8-27(9-11-28)15-20-14-25(30)31-23-13-18(2)5-7-21(20)23/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,29) INCHIAUX=KZTNBUSIRSVZGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108058 SCANS=5624 50.816799 2726.0 53.890949 2937.0 56.049919 45556.0 58.065498 34802.0 69.044693 3449.0 70.065437 253025.0 72.081108 42610.0 73.977921 4298.0 74.667648 2808.0 80.47345 3471.0 82.052773 25475.0 85.076187 7321.0 92.411728 4063.0 97.076019 1588841.0 98.083817 26685.0 99.091599 18066.0 104.319557 4927.0 111.091614 18413.0 134.096497 4614.0 145.064972 5174.0 174.862656 3219.0 186.09108 22556.0 187.074387 4126.0 214.085785 33048.0 216.100647 4213.0 226.086166 7006.0 228.101334 50883.0 243.1474 4263.0 256.119141 3960.0 271.143524 1537235.0 420.227234 3787772.0 422.459564 4908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108059 PEPMASS=442.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c1 INCHI=InChI=1S/C25H29N3O3/c1-17-4-6-19(3)22(12-17)26-24(29)16-28-10-8-27(9-11-28)15-20-14-25(30)31-23-13-18(2)5-7-21(20)23/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,29) INCHIAUX=KZTNBUSIRSVZGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108059 SCANS=5625 61.978931 2694.0 70.058403 3487.0 76.165443 2969.0 82.385582 2685.0 92.409264 3468.0 101.26725 2413.0 201.909271 2707.0 202.228745 3533.0 215.830002 3341.0 268.14212 14093.0 270.721161 2870.0 309.950378 3265.0 442.20932 2451304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108060 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cccc([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C19H19N3O3/c1-12-6-7-18-17(10-12)16(13(2)21-18)8-9-20-19(23)14-4-3-5-15(11-14)22(24)25/h3-7,10-11,21H,8-9H2,1-2H3,(H,20,23) INCHIAUX=OSOBBRZDJXXSCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108060 SCANS=5626 66.002411 3706.0 66.007309 3314.0 66.762222 3042.0 74.778252 3641.0 82.419907 3948.0 104.310692 4046.0 115.053963 4389.0 128.309265 4501.0 131.074554 9060.0 131.08548 26332.0 144.080246 4730.0 146.096237 25010.0 150.018738 48854.0 150.59964 3389.0 155.085403 5720.0 156.080811 6304.0 157.088562 316014.0 158.095901 54511.0 159.09993 41220.0 170.095596 5249.0 171.104538 56803.0 171.529984 6201.0 172.111908 12472699.0 172.69754 6997.0 179.057159 8356.0 193.060577 245483.0 215.709625 4884.0 267.042236 4226.0 303.112427 5369.0 309.122253 7052.0 321.122375 69172.0 326.498596 14409.0 338.149292 3661509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108061 PEPMASS=336.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cccc([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C19H19N3O3/c1-12-6-7-18-17(10-12)16(13(2)21-18)8-9-20-19(23)14-4-3-5-15(11-14)22(24)25/h3-7,10-11,21H,8-9H2,1-2H3,(H,20,23) INCHIAUX=OSOBBRZDJXXSCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108061 SCANS=5627 60.553131 2482.0 65.719879 3198.0 74.445824 2568.0 82.418633 3743.0 87.524139 2600.0 103.79998 2778.0 104.310623 3608.0 108.021912 18163.0 110.456703 2681.0 110.761543 2748.0 122.024773 73654.0 124.040817 2802.0 138.650009 3633.0 144.082367 4488.0 152.928467 2999.0 161.155304 2509.0 165.030701 1197804.0 189.43399 2692.0 209.462082 13448.0 210.028351 4530.0 212.376694 3604.0 213.103134 20202.0 238.981781 3128.0 241.000336 2700.0 250.431778 2961.0 299.19281 3166.0 336.135986 3218999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108062 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cccc([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C19H19N3O3/c1-12-6-7-18-17(10-12)16(13(2)21-18)8-9-20-19(23)14-4-3-5-15(11-14)22(24)25/h3-7,10-11,21H,8-9H2,1-2H3,(H,20,23) INCHIAUX=OSOBBRZDJXXSCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108062 SCANS=5628 72.835388 2683.0 73.973824 3265.0 106.639839 2359.0 122.024681 12599.0 137.109283 2576.0 158.019485 2461.0 165.03038 210616.0 211.548355 2868.0 239.369095 2556.0 245.029907 2396.0 336.13559 1073245.0 381.980804 18827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108063 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cccc([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C19H19N3O3/c1-12-6-7-18-17(10-12)16(13(2)21-18)8-9-20-19(23)14-4-3-5-15(11-14)22(24)25/h3-7,10-11,21H,8-9H2,1-2H3,(H,20,23) INCHIAUX=OSOBBRZDJXXSCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108063 SCANS=5629 54.121639 2275.0 70.331131 2207.0 82.420486 3211.0 116.118721 2455.0 136.248932 3238.0 158.096512 5766.0 173.832672 2590.0 185.462418 2521.0 220.175049 3156.0 241.358688 2730.0 359.11615 2438.0 359.622192 13435.0 360.131348 2964764.0 370.541504 2772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108064 PEPMASS=285.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate, chloride CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C11H11ClN2O5/c1-2-19-10(15)6-13-11(16)7-3-4-8(12)9(5-7)14(17)18/h3-5H,2,6H2,1H3,(H,13,16) INCHIAUX=URAYMAONOUOAOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108064 SCANS=5630 64.018784 2568.0 66.752579 2227.0 77.573463 2088.0 77.911484 2222.0 81.326714 2604.0 81.993111 2216.0 92.97625 2455.0 98.995888 10274.0 113.946289 2988.0 115.030296 11122.0 128.035324 56698.0 130.017258 3099.0 130.864868 2792.0 136.985245 4231.0 145.041016 2777.0 148.957245 3971.0 155.985825 85779.0 155.99942 4744.0 157.988922 3532.0 159.019836 5402.0 194.996704 189232.0 199.975723 9767.0 208.988586 5498.0 210.991394 19940.0 213.006943 2980.0 216.944977 3229.0 238.986664 1089057.0 244.984756 9975.0 254.588821 2814.0 256.992523 11610.0 264.990387 12783.0 284.984192 16944.0 285.028534 355299.0 285.169983 5307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108065 PEPMASS=287.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate, chloride CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C11H11ClN2O5/c1-2-19-10(15)6-13-11(16)7-3-4-8(12)9(5-7)14(17)18/h3-5H,2,6H2,1H3,(H,13,16) INCHIAUX=URAYMAONOUOAOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108065 SCANS=5631 73.952209 3589.0 82.399719 3120.0 82.94413 2123.0 92.375191 2397.0 101.003166 2565.0 157.975845 2811.0 165.263657 2443.0 169.9767 11749.0 179.175201 2498.0 183.979446 850954.0 185.92923 2348.0 195.07988 2431.0 197.011139 5635.0 201.989639 11727.0 208.872025 2311.0 211.73703 2215.0 213.005829 470943.0 231.016541 70526.0 241.00061 462998.0 245.930923 3859.0 254.031281 5003.0 269.031891 16920.0 273.061462 4983.0 287.008972 3407.0 287.042694 56886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108066 PEPMASS=331.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate, chloride CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C11H11ClN2O5/c1-2-19-10(15)6-13-11(16)7-3-4-8(12)9(5-7)14(17)18/h3-5H,2,6H2,1H3,(H,13,16) INCHIAUX=URAYMAONOUOAOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108066 SCANS=5632 56.429081 2400.0 69.805618 2169.0 76.783089 2278.0 90.610107 2229.0 92.928886 4467.0 118.713333 2522.0 120.379478 2369.0 124.733368 2260.0 126.978432 2503.0 128.035187 13054.0 155.985947 26552.0 162.330414 2388.0 194.923721 3118.0 194.996613 69399.0 209.69487 5226.0 210.991913 8250.0 232.487152 2242.0 238.986694 287834.0 257.153442 2399.0 285.028503 565324.0 330.980591 17839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108067 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homoeriodictyol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108067 SCANS=5633 50.087379 2172.0 55.36565 2122.0 62.91317 2342.0 65.002739 4004.0 83.013344 3201.0 104.298843 3266.0 107.014076 20782.0 115.599449 3176.0 125.024437 5280.0 134.037369 21855.0 136.227524 2960.0 149.060806 73314.0 151.003708 308279.0 156.335632 2328.0 157.987823 2707.0 164.012024 10164.0 164.927063 27070.0 165.02002 3146.0 169.013809 3856.0 174.032349 9878.0 174.956268 3764.0 177.020096 3195.0 196.000824 22058.0 199.03978 4398.0 201.01915 9183.0 232.924881 16064.0 239.977798 2343.0 242.058914 15041.0 254.906174 4668.0 257.081909 19328.0 258.052887 4481.0 268.034149 2783.0 286.047852 13300.0 301.071838 784779.0 333.78833 2236.0 347.914032 2342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108068 PEPMASS=303.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homoeriodictyol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108068 SCANS=5634 67.018044 5018.0 82.728363 3013.0 91.678978 2957.0 104.281548 3418.0 117.033363 24057.0 123.044029 5837.0 125.060204 10602.0 129.017334 3280.0 137.05986 38755.0 145.028397 372715.0 149.059158 19576.0 151.039139 17574.0 151.075485 36771.0 153.018188 1142550.0 159.065094 14752.0 163.039261 16186.0 166.025696 3162.0 171.02861 154518.0 177.05452 930318.0 179.014954 5376.0 179.033691 171624.0 219.064529 15754.0 237.075836 2848.0 261.075256 11530.0 285.074738 16734.0 303.085876 2969979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108069 PEPMASS=603.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homoeriodictyol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108069 SCANS=5635 56.1954 2748.0 56.258301 2574.0 56.926102 2982.0 81.881981 2706.0 82.40696 2500.0 82.913963 2744.0 151.003632 5713.0 172.025146 2509.0 174.06012 2998.0 179.39299 2829.0 210.041779 5633.0 301.071838 111198.0 532.373108 3820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108070 PEPMASS=302.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homoeriodictyol CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108070 SCANS=5636 64.763947 2802.0 92.363792 3104.0 95.317429 2314.0 110.582047 2075.0 111.683487 2316.0 150.020569 2854.0 212.199432 2231.0 226.014267 2383.0 239.073837 2428.0 261.052124 399155.0 270.397369 3093.0 279.061401 12310.0 302.079681 8894.0 302.140381 2767.0 302.24646 3828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108071 PEPMASS=435.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(6-chloro-2-fluorophenyl)methyl]-8-[(4-ethylpiperazinyl)methyl]-3-methyl-1, 3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CCN(Cc2nc3c(c(O)nc(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 INCHI=InChI=1S/C20H24ClFN6O2/c1-3-26-7-9-27(10-8-26)12-16-23-18-17(19(29)24-20(30)25(18)2)28(16)11-13-14(21)5-4-6-15(13)22/h4-6H,3,7-12H2,1-2H3,(H,24,29,30) INCHIAUX=WZUBMARCOGTQAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108071 SCANS=5637 53.942421 3482.0 56.04998 4458.0 58.06562 28856.0 60.88903 3404.0 64.445534 3597.0 70.065529 106120.0 72.081253 17975.0 73.943588 4393.0 76.947853 3129.0 84.081108 142332.0 98.083809 21638.0 99.091476 4703.0 99.321648 3376.0 104.275597 4182.0 112.099472 18562.0 113.107323 290968.0 114.115318 6329.0 115.122864 8511.0 122.647049 3964.0 127.122993 632663.0 137.940247 3526.0 141.109802 3711.0 143.005905 4694415.0 149.73201 3866.0 157.950607 3617.0 184.032043 26189.0 214.341675 3550.0 218.087418 3892.0 222.177841 3563.0 239.246246 3463.0 250.053772 85604.0 278.050446 7214.0 285.077423 94500.0 286.085724 723069.0 296.059967 49552.0 301.048065 4533.0 318.075256 14175.0 321.054504 2004315.0 339.065247 43087.0 435.170197 6011918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108072 PEPMASS=382.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-chlorophenyl)phenylmethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(c2ccccc2)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C22H20ClNO3/c1-26-19-13-10-17(14-20(19)27-2)22(25)24-21(15-6-4-3-5-7-15)16-8-11-18(23)12-9-16/h3-14,21H,1-2H3,(H,24,25) INCHIAUX=BSYIKQPEJZCEAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108072 SCANS=5638 74.444237 3544.0 78.875053 3030.0 91.43679 3882.0 104.274483 4036.0 141.069183 21228.0 165.055557 16918.0 165.069458 404607.0 166.077438 1267207.0 169.063934 13460.0 183.080399 78547.0 193.075714 78811.0 199.03067 8847.0 200.037048 5438.0 201.046143 13444800.0 208.760529 13388.0 246.101303 4219.0 382.119141 588186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108073 PEPMASS=404.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-chlorophenyl)phenylmethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(c2ccccc2)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C22H20ClNO3/c1-26-19-13-10-17(14-20(19)27-2)22(25)24-21(15-6-4-3-5-7-15)16-8-11-18(23)12-9-16/h3-14,21H,1-2H3,(H,24,25) INCHIAUX=BSYIKQPEJZCEAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108073 SCANS=5639 78.010567 2901.0 82.392174 2569.0 85.980011 2956.0 166.077484 3878.0 169.053146 2757.0 201.046967 10528.0 203.043991 5966.0 206.142761 2650.0 227.748428 2901.0 251.069199 10329.0 271.0 3485.0 389.077942 3558.0 404.101501 3312358.0 422.111755 6214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108074 PEPMASS=426.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-chlorophenyl)phenylmethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(c2ccccc2)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C22H20ClNO3/c1-26-19-13-10-17(14-20(19)27-2)22(25)24-21(15-6-4-3-5-7-15)16-8-11-18(23)12-9-16/h3-14,21H,1-2H3,(H,24,25) INCHIAUX=BSYIKQPEJZCEAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108074 SCANS=5640 63.504471 2176.0 67.018768 3495.0 90.449249 2222.0 99.495567 2577.0 102.034866 9491.0 104.291428 2715.0 111.008507 3545.0 123.00872 40322.0 136.217468 2815.0 178.71521 2591.0 185.40773 2756.0 201.531845 2454.0 209.069794 9294.0 211.76181 2499.0 242.037994 4238.0 380.105927 296301.0 405.978668 5334.0 425.983704 11083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108075 PEPMASS=380.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-chlorophenyl)phenylmethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(c2ccccc2)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C22H20ClNO3/c1-26-19-13-10-17(14-20(19)27-2)22(25)24-21(15-6-4-3-5-7-15)16-8-11-18(23)12-9-16/h3-14,21H,1-2H3,(H,24,25) INCHIAUX=BSYIKQPEJZCEAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108075 SCANS=5641 67.018494 111932.0 68.997864 6809.0 73.951401 3259.0 82.428558 2570.0 83.013557 13781.0 84.992416 3162.0 94.860168 2958.0 102.03492 157011.0 108.021446 5474.0 109.029587 3300.0 110.000763 11148.0 111.000664 37055.0 111.008789 93723.0 112.9879 11200.0 123.008827 590761.0 123.044983 23568.0 125.013672 2873.0 125.023827 4902.0 135.995682 6137.0 138.032166 43999.0 139.003922 10884.0 146.024734 16662.0 154.990936 3318.0 163.163116 3027.0 174.9561 3825.0 175.959869 13253.0 178.897415 2683.0 220.94516 2902.0 224.071609 19041.0 238.050873 3251.0 242.037643 69074.0 243.947128 5085.0 307.053009 6892.0 332.048187 2932.0 350.058105 14138.0 364.076294 13603.0 365.082184 13202.0 380.106079 2664535.0 404.912872 3277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108076 PEPMASS=265.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Honokiol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=FVYXIJYOAGAUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108076 SCANS=5642 51.02145 2410.0 71.566177 2517.0 80.438202 2492.0 82.407677 4029.0 82.419731 2650.0 104.295532 3088.0 119.050339 2855.0 133.066422 3237.0 157.987045 3199.0 209.06073 16332.0 211.165619 3758.0 221.133545 9825.0 223.075821 46870.0 224.084183 358712.0 237.091095 4435.0 247.112747 10367.0 249.091766 11335.0 250.099442 79696.0 263.108765 4721.0 264.113098 4949.0 265.123199 3064975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108077 PEPMASS=267.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Honokiol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=FVYXIJYOAGAUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108077 SCANS=5643 58.123741 2385.0 66.622597 2431.0 73.950737 2165.0 82.394203 2167.0 104.287666 2905.0 105.06974 2603.0 133.064499 3105.0 134.067612 2367.0 146.604416 2339.0 169.06459 4955.0 170.072067 9762.0 179.08548 3639.0 183.079437 15874.0 187.987717 2691.0 189.513138 2504.0 193.064651 2927.0 193.100433 3476.0 197.059296 129270.0 197.095154 15710.0 198.067017 44650.0 199.074722 14655.0 207.080612 14170.0 208.086975 10334.0 209.095459 2665.0 210.066956 19151.0 211.075012 135341.0 211.111816 15265.0 220.087234 2420.0 221.095245 6176.0 223.074615 4539.0 224.081863 14851.0 224.117203 2392.0 225.090622 125297.0 226.098389 512980.0 234.100525 4249.0 237.09021 4846.0 238.095901 40715.0 239.10614 594492.0 249.126083 11437.0 252.109802 11471.0 265.12207 5451.0 266.126251 4654.0 267.13681 897962.0 273.788666 2865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108078 PEPMASS=266.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Honokiol CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=FVYXIJYOAGAUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108078 SCANS=5644 55.16185 2169.0 58.587589 2620.0 77.143677 2176.0 82.402847 3005.0 96.912117 2250.0 119.048843 3564.0 131.048813 3070.0 132.05687 10279.0 133.064819 19899.0 134.072571 21448.0 136.216141 2410.0 147.07991 4874.0 171.079697 3609.0 180.297256 2190.0 181.06456 3655.0 182.071747 3141.0 184.051071 13590.0 195.0802 8838.0 196.087616 3921.0 197.059036 32976.0 197.095428 5738.0 205.100525 5023.0 207.079529 5195.0 208.087921 3502.0 209.095871 16946.0 210.067474 24045.0 219.079895 4039.0 221.095856 4698.0 223.075302 22471.0 223.11145 26879.0 224.083145 23522.0 225.089523 68218.0 233.095963 15782.0 236.081985 4733.0 237.090546 159165.0 237.126556 7994.0 238.098541 9612.0 238.132706 2983.0 239.105576 3973.0 247.111786 13040.0 248.11911 4516.0 249.126938 23902.0 251.106415 61253.0 265.121613 41190.0 266.129547 1160952.0 387.642609 2690.0 417.691345 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108079 PEPMASS=531.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Honokiol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=FVYXIJYOAGAUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108079 SCANS=5645 53.107491 2729.0 55.165901 2608.0 73.961967 2627.0 74.771294 2489.0 92.384064 3003.0 98.288528 2717.0 105.610062 2437.0 117.869453 2468.0 136.226669 3014.0 194.548706 2500.0 232.318222 2729.0 235.684418 2849.0 265.123352 55896.0 440.005707 2671.0 444.651306 2801.0 531.237671 3035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108080 PEPMASS=192.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Benzoyl-DL-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14) INCHIAUX=UAQVHNZEONHPQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108080 SCANS=5646 61.987999 48384.0 75.801079 2325.0 93.034523 10745.0 106.921501 2353.0 120.045219 20714.0 146.061371 13399.0 148.076782 1115314.0 163.951218 11275.0 174.056061 4792.0 192.066605 1449882.0 198.516052 2453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108081 PEPMASS=194.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Benzoyl-DL-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14) INCHIAUX=UAQVHNZEONHPQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108081 SCANS=5647 50.015808 2953.0 53.039082 25078.0 58.960449 2372.0 59.457859 2589.0 67.56546 2887.0 74.246498 2426.0 77.038689 5131.0 82.888962 2547.0 92.392929 2511.0 95.04895 4968.0 104.305077 2627.0 105.033348 3085448.0 110.852013 2480.0 125.963058 2431.0 136.230865 2969.0 141.969604 4624.0 148.075348 99517.0 149.059616 4696.0 157.999054 2707.0 170.972778 5162.0 176.070358 17835.0 193.990219 3481.0 194.080795 37693.0 194.11795 9562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108082 PEPMASS=216.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Benzoyl-DL-alanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14) INCHIAUX=UAQVHNZEONHPQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108082 SCANS=5648 50.031582 2170.0 56.41457 1967.0 88.188179 2085.0 97.029037 2386.0 105.033257 3574.0 133.927292 2104.0 151.937912 7876.0 214.336884 2080.0 216.062744 267607.0 216.127411 4702.0 232.003677 1971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108083 PEPMASS=385.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Benzoyl-DL-alanine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14) INCHIAUX=UAQVHNZEONHPQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108083 SCANS=5649 101.638367 2224.0 118.353432 2482.0 118.683189 2378.0 130.212845 2984.0 148.076736 90472.0 188.228668 2437.0 192.066589 717567.0 209.892258 2823.0 209.91217 5102.0 216.988922 3018.0 225.416321 2352.0 303.242767 4242.0 375.215485 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108084 PEPMASS=207.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxyethyl)-1,3-dihydroquinazoline-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc(O)n1CCO INCHI=InChI=1S/C10H10N2O3/c13-6-5-12-9(14)7-3-1-2-4-8(7)11-10(12)15/h1-4,13H,5-6H2,(H,11,15) INCHIAUX=DSUNWRHRAQZLNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108084 SCANS=5650 50.612091 2810.0 53.933899 2741.0 65.582893 2646.0 67.702271 3404.0 70.029572 3464.0 90.034569 14120.0 92.391434 3571.0 115.963608 5623.0 145.039673 40456.0 146.023575 2158650.0 164.034042 29625.0 171.054886 13547.0 185.428635 3897.0 189.065659 9601311.0 207.076248 904616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108085 PEPMASS=205.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxyethyl)-1,3-dihydroquinazoline-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc(O)n1CCO INCHI=InChI=1S/C10H10N2O3/c13-6-5-12-9(14)7-3-1-2-4-8(7)11-10(12)15/h1-4,13H,5-6H2,(H,11,15) INCHIAUX=DSUNWRHRAQZLNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108085 SCANS=5651 69.397018 2207.0 90.99855 2539.0 92.408913 2429.0 104.320747 2324.0 118.029671 11009.0 131.061157 3084.0 145.040497 118314.0 158.95079 8918.0 161.0354 93271.0 161.849091 3544.0 175.050888 36716.0 187.051056 158213.0 203.046204 18034.0 205.061722 1923144.0 206.033554 2553.0 212.859772 3067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108086 PEPMASS=189.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxyethyl)-1,3-dihydroquinazoline-2,4-dione CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc(O)n1CCO INCHI=InChI=1S/C10H10N2O3/c13-6-5-12-9(14)7-3-1-2-4-8(7)11-10(12)15/h1-4,13H,5-6H2,(H,11,15) INCHIAUX=DSUNWRHRAQZLNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108086 SCANS=5652 63.789951 2820.0 73.958069 3655.0 73.962463 3226.0 82.408867 3061.0 84.658501 3322.0 90.033623 30797.0 119.957001 5329.0 145.039795 109249.0 146.023605 4404243.0 163.050476 13756.0 164.033844 79526.0 171.054657 23872.0 185.419403 2925.0 188.055664 4380.0 188.394348 5528.0 189.065689 9685295.0 189.740311 5272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108087 PEPMASS=367.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=ODDVNORAOOELKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108087 SCANS=5653 50.53746 2872.0 57.013988 3542.0 57.848221 3010.0 59.214649 2951.0 59.24651 2884.0 66.739639 3735.0 77.26857 2949.0 83.029152 28712.0 104.28038 4404.0 108.750343 4290.0 109.044724 3895928.0 118.645119 3481.0 150.071014 12968.0 199.09079 3202.0 251.701035 3831.0 257.048645 125659.0 257.601074 3381.0 258.05658 105450.0 271.063965 31472.0 282.633026 3843.0 365.242584 3804.0 365.2883 4423.0 367.101471 5562803.0 368.928131 4462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108088 PEPMASS=389.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=ODDVNORAOOELKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108088 SCANS=5654 54.751251 2434.0 59.56015 2435.0 59.988781 2536.0 71.93248 2709.0 72.686707 2999.0 73.94986 3023.0 74.201958 2773.0 79.144058 2455.0 97.421463 2596.0 104.279579 3800.0 125.140793 2801.0 223.564194 2700.0 279.03067 104612.0 280.038483 163934.0 280.858185 2580.0 375.826141 2352.0 389.083527 2500663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108089 PEPMASS=365.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=ODDVNORAOOELKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108089 SCANS=5655 57.975182 26264.0 119.267479 2523.0 136.221893 2668.0 155.06163 26687.0 169.040939 2667.0 180.912323 2725.0 197.059082 20075.0 198.066559 3504.0 225.078308 119973.0 255.034531 50104.0 256.042511 891720.0 259.045685 2861.0 330.47348 3556.0 344.977966 10744.0 345.081848 27897.0 364.978027 15569.0 365.087708 442304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108090 PEPMASS=298.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MeSAdo CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) INCHIAUX=WUUGFSXJNOTRMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108090 SCANS=5656 50.239311 3875.0 61.011059 521670.0 64.870697 3315.0 66.021843 3880.0 69.033623 32811.0 71.013443 3566.0 74.210732 5046.0 75.026581 190318.0 76.308853 3636.0 82.372711 5208.0 94.039581 5380.0 97.028389 226935.0 103.021263 62682.0 115.03804 13188.0 119.035271 16514.0 120.402527 4332.0 135.641312 5444.0 135.652786 18546.0 136.061783 20246520.0 136.472778 16532.0 137.046448 3727.0 145.031693 402740.0 163.04216 618576.0 180.578445 4250.0 182.049667 16518.0 192.961853 8927.0 203.548798 4133.0 236.983261 9152.0 237.906952 6662.0 237.958176 22048.0 237.984421 41619.0 238.076675 28176.0 298.096375 3348470.0 300.060669 23263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108091 PEPMASS=342.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MeSAdo CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) INCHIAUX=WUUGFSXJNOTRMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108091 SCANS=5657 61.953838 2221.0 66.736656 2166.0 85.715797 2160.0 86.12635 2153.0 134.04744 350359.0 215.141922 2429.0 263.888 4758.0 296.082092 47008.0 332.219299 3356.0 341.864349 4992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108092 PEPMASS=296.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MeSAdo CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) INCHIAUX=WUUGFSXJNOTRMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108092 SCANS=5658 55.063271 2506.0 55.57724 2506.0 59.746601 2381.0 107.036247 9268.0 118.646523 2537.0 134.047348 1221609.0 296.082245 203931.0 305.253479 2231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108093 PEPMASS=432.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenyl-N-prop-2-enylacetamid e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1)c1ccccc1 INCHI=InChI=1S/C23H21N5O2S/c1-3-13-27(17-7-5-4-6-8-17)19(29)14-31-23-26-20-21(24-15-25-22(20)30)28(23)18-11-9-16(2)10-12-18/h3-12,15H,1,13-14H2,2H3,(H,24,25,30) INCHIAUX=HUCGVLJKTNWNCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108093 SCANS=5659 92.369377 4444.0 118.639587 3559.0 162.091522 3667.0 184.510773 3524.0 212.080582 30075.0 213.088898 8543.0 230.038422 23781.0 244.053329 296347.0 257.020264 6615.0 257.048553 150860.0 262.063599 32342.0 271.064209 2019863.0 297.72113 5789.0 298.050781 5148.0 299.059082 8479778.0 300.406219 8203.0 330.380035 4427.0 432.147858 2327144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108094 PEPMASS=454.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenyl-N-prop-2-enylacetamid e CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1)c1ccccc1 INCHI=InChI=1S/C23H21N5O2S/c1-3-13-27(17-7-5-4-6-8-17)19(29)14-31-23-26-20-21(24-15-25-22(20)30)28(23)18-11-9-16(2)10-12-18/h3-12,15H,1,13-14H2,2H3,(H,24,25,30) INCHIAUX=HUCGVLJKTNWNCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108094 SCANS=5660 50.851082 3506.0 51.82827 2950.0 68.474762 3321.0 101.473877 4095.0 118.06424 4588.0 132.080658 17564.0 146.096298 15109.0 171.027344 49957.0 196.073334 6956.0 202.999405 6604.0 217.136353 4256.0 249.074982 53154.0 261.074951 39390.0 279.030457 296397.0 280.038269 272515.0 281.046387 36250.0 293.047363 51948.0 294.053864 216249.0 321.040771 115328.0 451.631317 7629.0 453.125702 4246.0 454.130035 11579801.0 456.652832 8467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108095 PEPMASS=430.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenyl-N-prop-2-enylacetamid e CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1)c1ccccc1 INCHI=InChI=1S/C23H21N5O2S/c1-3-13-27(17-7-5-4-6-8-17)19(29)14-31-23-26-20-21(24-15-25-22(20)30)28(23)18-11-9-16(2)10-12-18/h3-12,15H,1,13-14H2,2H3,(H,24,25,30) INCHIAUX=HUCGVLJKTNWNCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108095 SCANS=5661 65.013977 18867.0 65.997917 21653.0 68.013779 5155.0 92.025368 43292.0 110.032112 2822.0 127.926857 3725.0 139.443771 3042.0 155.061371 301744.0 162.32338 3043.0 197.059616 23714.0 198.066681 16302.0 208.571732 14965.0 225.07814 1104597.0 235.204788 3216.0 236.07016 43549.0 237.078842 25502.0 254.038742 4480.0 255.034256 48392.0 256.04248 1573406.0 264.065674 43231.0 265.075409 3382.0 269.05011 293716.0 270.056671 6300.0 297.045044 975188.0 321.12027 2973.0 347.097198 23468.0 387.128204 16860.0 429.50177 4113.0 430.134186 1151309.0 788.07373 3491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108096 PEPMASS=355.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[2-(4-ethylphenoxy)ethyl]amino}-3-nitrochromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1 INCHI=InChI=1S/C19H18N2O5/c1-2-13-7-9-14(10-8-13)25-12-11-20-17-15-5-3-4-6-16(15)26-19(22)18(17)21(23)24/h3-10,20H,2,11-12H2,1H3 INCHIAUX=DWMYALNTYIWGGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108096 SCANS=5662 51.023571 3623.0 53.038979 23384.0 55.018131 4755.0 65.038887 14483.0 66.750557 3614.0 67.054764 4003.0 73.964218 3161.0 74.787247 3139.0 78.034088 5050.0 79.049057 5734.0 79.054413 171030.0 89.038673 22616.0 91.054207 96827.0 93.033417 5951.0 93.069839 310472.0 95.049156 13554.0 103.054077 58628.0 105.069633 65609.0 107.048943 57226.0 107.085327 147705.0 109.064743 28004.0 116.049156 12945.0 117.069717 4106.0 118.596733 3769.0 118.67466 3196.0 119.048973 49103.0 119.085564 13859.0 120.044167 5519.0 120.056633 14643.0 121.064613 1066034.0 121.101273 13866.0 123.080093 29048.0 129.044479 4597.0 130.040253 6741.0 131.085464 7342.0 132.0439 3493.0 133.052063 13685.0 133.06456 36978.0 133.075867 50559.0 134.060028 13939.0 135.080215 418763.0 137.160629 3259.0 145.087952 6411.0 147.055298 5293.0 147.080292 17476.0 148.038879 40990.0 148.087952 336089.0 149.095871 385504.0 157.999924 2985.0 162.054886 4477.0 164.082779 6920.0 173.034607 3890.0 174.054062 6213.0 175.050644 5447.0 176.03389 53982.0 176.050461 4298.0 177.041214 4320.0 186.041611 50001.0 187.049744 485733.0 188.070175 349886.0 189.06163 3693.0 189.079422 71002.0 191.044647 75929.0 191.062836 3928.0 199.050873 21344.0 200.057816 5959.0 201.065491 47183.0 203.044296 106405.0 215.04538 36050.0 216.052795 18067.0 217.060364 75165.0 218.068665 17162.0 221.067551 76719.0 232.502075 3095.0 233.054764 30866.0 241.060547 11909.0 267.014038 3901.0 308.900391 15571.0 309.134857 96101.0 313.129059 4991.0 321.122528 16583.0 331.915222 12863.0 337.11734 57913.0 338.125732 5276.0 341.090515 3801.0 341.124756 178974.0 355.127838 3860282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108097 PEPMASS=353.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-{[2-(4-ethylphenoxy)ethyl]amino}-3-nitrochromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1 INCHI=InChI=1S/C19H18N2O5/c1-2-13-7-9-14(10-8-13)25-12-11-20-17-15-5-3-4-6-16(15)26-19(22)18(17)21(23)24/h3-10,20H,2,11-12H2,1H3 INCHIAUX=DWMYALNTYIWGGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108097 SCANS=5663 65.998016 4991.0 67.02977 15339.0 82.422997 3266.0 93.034393 20116.0 102.034813 19098.0 105.058708 3054.0 106.042412 41128.0 108.021698 29785.0 116.050568 44532.0 117.034378 13677.0 118.029793 730759.0 118.943481 3546.0 120.045273 18823.0 120.08181 73546.0 121.065804 2027265.0 127.029701 7455.0 131.037491 20214.0 132.045059 13777.0 133.029343 14462.0 138.032532 12831.0 141.045517 3915.0 142.029327 6991.0 143.024719 31098.0 144.045609 27257.0 145.040512 16130.0 146.024704 19671.0 146.060837 39715.0 147.033173 3884.0 147.044968 4332.0 148.956604 6559.0 156.033493 5304.0 157.053833 4233.0 158.023987 5913.0 159.056168 25942.0 160.040344 62619.0 161.024521 18029.0 169.040939 23130.0 170.04892 24222.0 171.019867 20360.0 171.033951 3910.0 171.056549 7578.0 172.027527 25410.0 173.047836 21034.0 174.01915 6978.0 174.056122 81430.0 178.087891 40947.0 184.040451 23850.0 185.035675 106624.0 186.020081 3776.0 187.051697 6097.0 189.03096 12897.0 190.014694 15040.0 191.022385 90758.0 200.022751 348873.0 201.026489 15101.0 201.046387 69287.0 202.050995 402056.0 213.03064 218427.0 214.03833 407608.0 216.944412 4852.0 231.040955 78758.0 246.027603 15852.0 266.986786 16423.0 275.082336 3777.0 276.089661 3153.0 284.928253 3643.0 288.055267 15024.0 289.062378 6706.0 289.097229 4504.0 291.114136 5458.0 301.06076 4498.0 301.096893 4356.0 302.068848 14999.0 303.077606 23428.0 317.092834 112880.0 318.100891 159382.0 332.977997 39833.0 352.984619 49069.0 353.11438 2642899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108098 PEPMASS=377.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[2-(4-ethylphenoxy)ethyl]amino}-3-nitrochromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1 INCHI=InChI=1S/C19H18N2O5/c1-2-13-7-9-14(10-8-13)25-12-11-20-17-15-5-3-4-6-16(15)26-19(22)18(17)21(23)24/h3-10,20H,2,11-12H2,1H3 INCHIAUX=DWMYALNTYIWGGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108098 SCANS=5664 51.318359 2566.0 61.832779 2676.0 67.507111 3246.0 68.800797 2640.0 84.283386 2924.0 84.769981 3097.0 96.79879 3120.0 118.215431 2482.0 134.411057 2541.0 162.319687 3059.0 163.316681 2906.0 163.331909 2915.0 208.023849 4047.0 213.026642 40390.0 237.027542 5424.0 238.034424 27809.0 309.227692 2711.0 377.109802 3307888.0 395.12326 5479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108099 PEPMASS=389.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-{[2-(4-ethylphenoxy)ethyl]amino}-3-nitrochromen-2-one CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1 INCHI=InChI=1S/C19H18N2O5/c1-2-13-7-9-14(10-8-13)25-12-11-20-17-15-5-3-4-6-16(15)26-19(22)18(17)21(23)24/h3-10,20H,2,11-12H2,1H3 INCHIAUX=DWMYALNTYIWGGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108099 SCANS=5665 55.010189 2158.0 55.157249 2138.0 64.858093 2644.0 73.240479 2197.0 73.96714 3355.0 85.011803 2507.0 90.154266 2451.0 104.310463 2318.0 108.778152 2332.0 118.028969 2598.0 121.065964 12190.0 133.283813 2720.0 169.394135 2517.0 174.957886 2743.0 214.037888 2953.0 259.094849 2541.0 304.982513 14209.0 324.986542 2714.0 348.97406 2954.0 353.114441 89280.0 353.784668 2204.0 368.982025 14311.0 388.986511 33895.0 646.160889 2452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108100 PEPMASS=209.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+/-)-Epibatidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Clc1ccc(C2CC3CCC2N3)cn1 INCHI=InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2 INCHIAUX=NLPRAJRHRHZCQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108100 SCANS=5666 56.04995 1582171.0 58.067039 7788.0 68.865692 7787.0 70.065323 46607.0 79.054443 10224.0 82.065353 18867.0 97.017387 10682.0 106.76075 8814.0 118.637993 9675.0 126.010452 2908360.0 128.02652 10545.0 131.073318 18355.0 132.080643 35119.0 146.059174 33685.0 148.074005 11472.0 151.018326 51266.0 152.026596 34956.0 154.041672 669432.0 156.080811 53102.0 157.088379 45095.0 164.009979 9584.0 164.02597 546649.0 166.041687 2490902.0 167.036514 73688.0 173.106781 14008.0 174.091095 36220.0 177.034058 16229.0 180.057465 177430.0 185.927429 82920.0 190.041611 40237.0 192.057266 9107381.0 203.937668 158140.0 209.083786 32903928.0 226.953568 138331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108101 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(6-amino-5-cyano-3-propyl(4H-pyrano[3,2-d]pyrazol-4-yl))-2,6-dimethoxyphenyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c(OC(C)=O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C20H22N4O5/c1-5-6-13-17-16(12(9-21)19(22)29-20(17)24-23-13)11-7-14(26-3)18(28-10(2)25)15(8-11)27-4/h7-8,16H,5-6,22H2,1-4H3,(H,23,24) INCHIAUX=GVJYJSFOEHJIQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108101 SCANS=5667 64.852333 3545.0 66.037193 2987.0 82.397453 4368.0 97.038811 3786.0 97.601433 3065.0 104.288063 4050.0 123.04467 6152.0 127.086403 51302.0 131.031998 3804.0 135.044067 16029.0 136.208084 6156.0 137.071381 28373.0 153.05452 17489.0 155.070297 17528.0 161.045944 29660.0 174.052994 38740.0 178.097229 14954.0 178.122528 37962.0 180.065277 8049.0 203.092636 6142581.0 203.844467 6052.0 216.05275 7482.0 222.074692 4693.0 231.07637 175983.0 231.105988 6631.0 231.113083 7049.0 244.096405 5201.0 244.33046 4163.0 249.086166 8399.0 259.1026 20780.0 261.123138 33198.0 271.070648 8247.0 273.086823 7936.0 275.138977 17285.0 276.108215 6175.0 279.0979 4263.0 283.084717 4826.0 291.133484 1730700.0 292.141327 13750.0 296.416595 3411.0 298.112885 4176.0 302.112396 7139.0 311.113464 8083.0 315.122314 4436.0 316.129608 3548.0 317.134827 15782.0 324.122833 4002.0 325.128265 17960.0 326.13913 24529.0 330.142517 164657.0 333.144592 32640.0 339.144806 15782.0 340.128143 44743.0 342.131836 17340.0 357.155182 2659649.0 372.153503 22667.0 381.190155 6843.0 399.164612 1834243.0 404.064178 3326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108102 PEPMASS=421.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(6-amino-5-cyano-3-propyl(4H-pyrano[3,2-d]pyrazol-4-yl))-2,6-dimethoxyphenyl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c(OC(C)=O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C20H22N4O5/c1-5-6-13-17-16(12(9-21)19(22)29-20(17)24-23-13)11-7-14(26-3)18(28-10(2)25)15(8-11)27-4/h7-8,16H,5-6,22H2,1-4H3,(H,23,24) INCHIAUX=GVJYJSFOEHJIQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108102 SCANS=5668 50.884281 3112.0 60.539532 3399.0 66.117416 3359.0 73.957603 3338.0 80.960213 4237.0 107.110657 3959.0 118.663116 3917.0 135.044388 6815.0 136.252853 3412.0 202.349747 3735.0 205.189529 3323.0 403.17276 32481.0 406.12146 12507.0 421.147522 9029163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108103 PEPMASS=397.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(6-amino-5-cyano-3-propyl(4H-pyrano[3,2-d]pyrazol-4-yl))-2,6-dimethoxyphenyl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c(OC(C)=O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C20H22N4O5/c1-5-6-13-17-16(12(9-21)19(22)29-20(17)24-23-13)11-7-14(26-3)18(28-10(2)25)15(8-11)27-4/h7-8,16H,5-6,22H2,1-4H3,(H,23,24) INCHIAUX=GVJYJSFOEHJIQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108103 SCANS=5669 65.014061 255636.0 90.932938 5970.0 92.404411 3941.0 92.410133 3150.0 98.112358 2831.0 118.693138 4140.0 139.039871 3221.0 145.040588 4563.0 172.039474 10646.0 176.083542 3319.0 185.046982 14087.0 192.928635 6807.0 200.071686 3336.0 201.078079 120060.0 210.410767 4808.0 215.045792 4799.0 259.072876 18382.0 269.092896 3935.0 274.096375 6663.0 275.102051 22038.0 284.853912 3152.0 296.105988 5913.0 297.059418 3865.0 298.082855 24348.0 324.089417 4054.0 325.094208 148782.0 331.130493 6978.0 337.135529 3779.0 339.109619 256161.0 340.117249 237837.0 340.164917 4642.0 353.124481 6214.0 354.133789 20100.0 367.104584 112765.0 370.144562 3585.0 382.128235 31949.0 397.151642 3248486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108104 PEPMASS=351.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-[(4-methylphenyl)carbonylamino]propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H22N2O3/c1-3-26-21(25)19(23-20(24)15-10-8-14(2)9-11-15)12-16-13-22-18-7-5-4-6-17(16)18/h4-11,13,19,22H,3,12H2,1-2H3,(H,23,24) INCHIAUX=VUXVVLJZRAQTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108104 SCANS=5670 55.107231 2635.0 59.487099 2466.0 65.038918 16448.0 67.054573 4643.0 67.211617 2829.0 77.955017 3076.0 79.467789 2952.0 83.878738 3588.0 86.193298 2960.0 87.456322 3182.0 91.054283 50906.0 92.378838 2971.0 92.385323 3106.0 98.874817 3132.0 109.06485 7159.0 114.353416 3356.0 118.652786 3415.0 119.049088 2613616.0 130.065002 125027.0 136.075607 5113.0 144.080612 5675.0 146.059937 16812.0 160.076004 13258.0 170.059921 46501.0 174.092072 23295.0 176.071091 26795.0 188.070282 83225.0 213.504257 2729.0 216.101639 191470.0 240.18988 3128.0 249.667633 3154.0 259.122986 25882.0 273.796509 3246.0 277.133057 1609485.0 287.117645 30533.0 305.127777 582864.0 333.158997 108308.0 334.142944 19020.0 351.169678 562462.0 368.087555 3256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108105 PEPMASS=373.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-[(4-methylphenyl)carbonylamino]propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H22N2O3/c1-3-26-21(25)19(23-20(24)15-10-8-14(2)9-11-15)12-16-13-22-18-7-5-4-6-17(16)18/h4-11,13,19,22H,3,12H2,1-2H3,(H,23,24) INCHIAUX=VUXVVLJZRAQTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108105 SCANS=5671 62.944408 2937.0 85.23877 2644.0 120.332268 3285.0 149.402588 3374.0 162.133011 2899.0 209.438293 6209.0 234.733383 2777.0 277.789581 3148.0 345.118927 11774.0 373.151611 4953339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108106 PEPMASS=349.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-[(4-methylphenyl)carbonylamino]propanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H22N2O3/c1-3-26-21(25)19(23-20(24)15-10-8-14(2)9-11-15)12-16-13-22-18-7-5-4-6-17(16)18/h4-11,13,19,22H,3,12H2,1-2H3,(H,23,24) INCHIAUX=VUXVVLJZRAQTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108106 SCANS=5672 57.118729 2143.0 59.355339 2225.0 60.710529 2129.0 62.10289 2259.0 104.310287 2370.0 107.163269 2943.0 107.462967 2626.0 116.050568 4110.0 124.543533 2751.0 130.066147 54232.0 146.060883 12365.0 148.07579 4314.0 162.056473 3431.0 174.056061 855058.0 192.06691 45251.0 220.09787 723506.0 247.952652 2977.0 254.985641 2708.0 282.98056 15092.0 304.982544 3710.0 320.978333 2802.0 328.983032 20066.0 348.97699 39398.0 349.155762 278658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108107 PEPMASS=395.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-[(4-methylphenyl)carbonylamino]propanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H22N2O3/c1-3-26-21(25)19(23-20(24)15-10-8-14(2)9-11-15)12-16-13-22-18-7-5-4-6-17(16)18/h4-11,13,19,22H,3,12H2,1-2H3,(H,23,24) INCHIAUX=VUXVVLJZRAQTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108107 SCANS=5673 57.881458 2465.0 58.64035 2446.0 66.428352 2310.0 66.751259 2952.0 82.410896 2518.0 84.165092 2412.0 90.854919 2420.0 92.995453 2314.0 102.215012 2281.0 102.948303 2931.0 128.047958 2454.0 130.992538 5351.0 146.938721 11137.0 168.99057 3082.0 172.207336 2928.0 174.056229 56529.0 176.035507 11822.0 180.989563 10750.0 187.264221 2834.0 190.927948 21768.0 192.066681 4623.0 220.098022 37813.0 222.182358 2477.0 258.916077 4991.0 260.054901 3014.0 306.980804 2892.0 330.979462 80257.0 349.08139 2833.0 349.155579 81226.0 354.979889 36856.0 374.986542 31323.0 394.981476 47811.0 395.123566 11312.0 395.245758 20211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108108 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,4'-trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=HJCIUNMVLYBADX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108108 SCANS=5674 53.836769 3668.0 54.67672 4312.0 61.403679 4247.0 68.997597 44308.0 81.033882 4406.0 92.378052 4457.0 95.012802 5498.0 135.044342 96330.0 136.212952 6161.0 137.023422 272683.0 155.034607 69148.0 157.06424 7981.0 161.023697 113869.0 169.065842 9902.0 185.060226 27478.0 197.058823 9774.0 210.952423 5817.0 215.069595 20645.0 229.049484 6792.0 243.064499 30444.0 253.049545 30167.0 254.057266 18499.0 256.897339 6090.0 269.915894 15436.0 270.051758 26587.0 271.06015 31648962.0 272.211975 17408.0 288.924805 6129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108109 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,4'-trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=HJCIUNMVLYBADX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108109 SCANS=5675 51.39349 25483.0 51.912682 20652.0 66.02961 21529.0 73.662643 24830.0 91.018837 623284.0 102.8908 23303.0 132.022491 61614.0 133.029541 18425750.0 135.008804 6810468.0 135.033096 34976.0 136.22702 25604.0 141.323471 25055.0 153.019348 1393937.0 157.995346 31530.0 160.016022 31880.0 169.066177 56484.0 181.066574 30993.0 182.03804 29901.0 195.047791 28874.0 196.052841 29302.0 197.061081 311053.0 199.040237 159347.0 201.056229 839090.0 208.055145 50845.0 212.328781 28813.0 213.057083 200775.0 223.040726 43880.0 224.048019 394852.0 225.056076 1808408.0 226.027603 250435.0 227.034851 1110811.0 241.050568 951433.0 251.034561 180897.0 251.148865 31742.0 252.041946 44381.0 267.891205 164716.0 268.038849 125236.0 269.045746 126644848.0 270.049805 28022.0 270.207428 166270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108110 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,4'-trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=HJCIUNMVLYBADX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108110 SCANS=5676 53.887821 2560.0 61.580391 2732.0 104.301041 3888.0 105.773903 2878.0 107.04229 2910.0 133.029449 37571.0 135.008835 17513.0 141.835831 3032.0 153.019135 6148.0 209.291733 12543.0 269.045715 1337909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108111 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,4'-trihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=HJCIUNMVLYBADX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108111 SCANS=5677 60.29924 2091.0 68.029602 2037.0 75.067383 2325.0 78.424522 2073.0 84.960281 2712.0 89.048569 1974.0 92.379547 2477.0 99.00235 2159.0 136.210693 3019.0 214.917679 2892.0 232.928268 31492.0 250.938324 21013.0 287.79071 2176.0 293.042084 369080.0 293.13974 100226.0 293.644806 3404.0 311.052521 14908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108112 PEPMASS=437.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(4-methoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-benzylcarbo xamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccccc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-30-21-11-13-22(14-12-21)31(28,29)26-17-20-10-6-5-9-19(20)15-23(26)24(27)25-16-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,25,27) INCHIAUX=LSTHYABUMHFFIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108112 SCANS=5678 65.038719 6774.0 68.025833 8048.0 73.335243 4320.0 73.954422 5238.0 79.01812 7010.0 91.054337 643505.0 96.019783 6617.0 104.286507 6108.0 107.010674 6994.0 107.048943 7629.0 108.080551 17426.0 123.034447 5005.0 123.043953 114763.0 125.059502 26300.0 130.065048 166821.0 132.080688 2329300.0 135.054932 77243.0 157.075745 129166.0 171.010818 1492085.0 211.053268 17145.0 215.416672 5185.0 220.111084 19107.0 220.754868 5027.0 222.127029 7944.0 239.048264 23695.0 249.138779 11548.0 261.05835 6934.0 265.135437 5224.0 302.083923 1765072.0 303.119598 212138.0 345.089172 230305.0 392.130737 435416.0 407.180389 11002.0 422.163971 39993.0 434.840302 31510.0 436.182007 10317.0 437.193939 28502364.0 439.565704 26241.0 439.994202 6333.0 478.214264 8072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108113 PEPMASS=459.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(4-methoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-benzylcarbo xamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccccc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-30-21-11-13-22(14-12-21)31(28,29)26-17-20-10-6-5-9-19(20)15-23(26)24(27)25-16-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,25,27) INCHIAUX=LSTHYABUMHFFIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108113 SCANS=5679 68.064697 3351.0 136.206589 3640.0 154.062866 6604.0 156.041962 23022.0 174.056458 3281.0 208.470154 10338.0 217.561005 3065.0 269.05423 3194.0 287.11557 21192.0 459.134247 6807571.0 461.692444 3716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108114 PEPMASS=481.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(4-methoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-benzylcarbo xamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccccc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-30-21-11-13-22(14-12-21)31(28,29)26-17-20-10-6-5-9-19(20)15-23(26)24(27)25-16-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,25,27) INCHIAUX=LSTHYABUMHFFIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108114 SCANS=5680 55.677639 2659.0 62.953892 2597.0 66.441727 2317.0 78.576103 2575.0 134.650604 2800.0 171.012161 44593.0 189.07341 2605.0 213.116837 2245.0 247.813141 2311.0 446.040588 2780.0 460.981628 4306.0 480.98288 17794.0 497.266998 2995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108115 PEPMASS=347.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1OC INCHI=InChI=1S/C21H18N2O3/c1-13-4-6-14(7-5-13)16-11-18(23-21(24)17(16)12-22)15-8-9-19(25-2)20(10-15)26-3/h4-11H,1-3H3,(H,23,24) INCHIAUX=QXOQWTXWEZIZOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108115 SCANS=5681 51.223782 2575.0 55.18853 3141.0 63.399601 2898.0 70.329887 2866.0 71.02137 2678.0 73.971184 3300.0 82.418343 4484.0 90.983009 2717.0 92.399651 5405.0 92.487846 3241.0 97.088829 2854.0 123.04364 5343.0 136.242142 3660.0 184.075165 3941.0 190.834686 3218.0 209.070343 4024.0 210.078552 5671.0 211.086105 22809.0 224.572906 3307.0 241.060425 5377.0 242.06897 4345.0 271.088165 4968.0 274.110809 6642.0 285.100433 22948.0 286.111176 26700.0 289.096741 17193.0 298.109558 25383.0 299.081116 5895.0 300.088013 5585.0 313.097504 16903.0 314.104645 149615.0 315.11087 29878.0 316.1203 5715.0 317.091797 101900.0 318.099335 50643.0 329.089966 6286.0 329.12851 54092.0 331.107361 990907.0 332.115143 232613.0 332.160156 8165.0 345.467865 4824.0 347.138641 7185214.0 348.820587 4457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108116 PEPMASS=345.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1OC INCHI=InChI=1S/C21H18N2O3/c1-13-4-6-14(7-5-13)16-11-18(23-21(24)17(16)12-22)15-8-9-19(25-2)20(10-15)26-3/h4-11H,1-3H3,(H,23,24) INCHIAUX=QXOQWTXWEZIZOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108116 SCANS=5682 52.889549 2630.0 59.461029 2788.0 61.987091 3910.0 118.718201 3319.0 123.026573 11615.0 136.282089 4435.0 140.934464 3063.0 178.610382 3237.0 179.935165 3280.0 211.520981 3668.0 260.076019 3701.0 280.982117 70011.0 287.082336 134026.0 300.088776 22784.0 301.098083 316710.0 304.983856 30842.0 313.099213 5923.0 315.077484 1235342.0 324.989838 24837.0 329.09317 638286.0 330.100983 507267.0 345.124603 5392448.0 346.820496 2729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108117 PEPMASS=369.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1OC INCHI=InChI=1S/C21H18N2O3/c1-13-4-6-14(7-5-13)16-11-18(23-21(24)17(16)12-22)15-8-9-19(25-2)20(10-15)26-3/h4-11H,1-3H3,(H,23,24) INCHIAUX=QXOQWTXWEZIZOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108117 SCANS=5683 51.544231 2519.0 66.758842 3243.0 68.07827 2328.0 68.858017 2354.0 73.970703 2635.0 74.897636 2928.0 83.389389 2930.0 104.309937 3882.0 136.241089 2636.0 148.712097 2997.0 220.293945 2749.0 246.896637 3045.0 354.09906 5358.0 369.120819 3435282.0 387.129944 13695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108118 PEPMASS=691.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1OC INCHI=InChI=1S/C21H18N2O3/c1-13-4-6-14(7-5-13)16-11-18(23-21(24)17(16)12-22)15-8-9-19(25-2)20(10-15)26-3/h4-11H,1-3H3,(H,23,24) INCHIAUX=QXOQWTXWEZIZOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108118 SCANS=5684 66.777451 2782.0 73.99028 4160.0 79.063316 3674.0 94.28389 2781.0 119.675293 3016.0 136.279068 3507.0 141.43486 2991.0 168.83757 2731.0 223.553635 3115.0 227.985428 3409.0 287.082489 4615.0 301.09848 15054.0 315.077881 51673.0 329.093445 28786.0 330.100891 31325.0 345.124512 363385.0 359.467926 3171.0 385.654175 3221.0 483.8909 3109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108119 PEPMASS=287.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(2-carbamoylphenyl)carbamoyl]propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(=N)O INCHI=InChI=1S/C13H16N2O4/c1-2-19-12(17)8-7-11(16)15-10-6-4-3-5-9(10)13(14)18/h3-6H,2,7-8H2,1H3,(H2,14,18)(H,15,16) INCHIAUX=YSOVETZXAKQVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108119 SCANS=5685 52.333431 2974.0 69.644234 2695.0 104.290749 2899.0 105.455513 2983.0 118.660103 3134.0 132.606567 2799.0 153.563782 3077.0 159.052933 13678.0 163.807999 2977.0 171.275024 3568.0 221.752335 3013.0 252.872894 3965.0 255.373489 3247.0 259.067902 19401.0 269.08728 5112.0 270.073334 16483.0 285.844482 14545.0 287.099609 8564238.0 288.363403 15544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108120 PEPMASS=265.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(2-carbamoylphenyl)carbamoyl]propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(=N)O INCHI=InChI=1S/C13H16N2O4/c1-2-19-12(17)8-7-11(16)15-10-6-4-3-5-9(10)13(14)18/h3-6H,2,7-8H2,1H3,(H2,14,18)(H,15,16) INCHIAUX=YSOVETZXAKQVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108120 SCANS=5686 51.295891 2624.0 55.01585 3085.0 55.018471 16468.0 61.931061 2756.0 73.028641 14620.0 83.055206 3017.0 101.023293 360956.0 111.214493 3166.0 118.653458 3679.0 120.044502 11767.0 129.05455 264871.0 132.044205 3813.0 174.054855 558359.0 175.062851 3888.0 202.049728 2023448.0 209.526031 4712.0 219.075836 14593.0 220.059433 5404.0 248.091415 3052033.0 265.110168 5185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108121 PEPMASS=388.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)C(CC)Sc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C18H21N5O3S/c1-4-13(16(24)21-11-8-6-7-9-12(11)26-5-2)27-18-22-14-15(23(18)3)19-10-20-17(14)25/h6-10,13H,4-5H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=DFIBVWPLRARQTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108121 SCANS=5687 50.367378 2978.0 64.334373 3258.0 68.252907 3412.0 69.033836 16565.0 86.632538 3350.0 109.052383 4064.0 110.059937 7942.0 135.068573 3361.0 136.039215 319385.0 138.091095 53698.0 144.018555 3395.0 150.091293 22288.0 160.075745 17258.0 164.071899 5361.0 164.106689 6285.0 176.832047 3516.0 178.122192 48353.0 181.018036 79978.0 182.02562 101491.0 183.033508 71538.0 186.521835 3358.0 195.033386 27549.0 198.076904 3087.0 206.117584 5130.0 207.035599 3366.0 223.06459 2363174.0 250.035706 4326.0 251.059372 6535525.0 252.089218 4548.0 370.134155 15433.0 388.142883 322205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108122 PEPMASS=386.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)C(CC)Sc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C18H21N5O3S/c1-4-13(16(24)21-11-8-6-7-9-12(11)26-5-2)27-18-22-14-15(23(18)3)19-10-20-17(14)25/h6-10,13H,4-5H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=DFIBVWPLRARQTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108122 SCANS=5688 53.727531 3031.0 56.691841 3092.0 56.69524 2680.0 73.956619 2828.0 79.029793 12941.0 98.991142 3530.0 101.485481 2849.0 106.040573 3241.0 118.659782 2550.0 119.741676 3029.0 125.852142 3063.0 134.024384 14297.0 136.213348 3942.0 149.046982 991249.0 159.98378 2971.0 179.00354 19372.0 180.011353 1409000.0 181.019104 266046.0 207.036331 5097.0 209.050507 98190.0 223.066315 77058.0 236.075333 147802.0 249.046051 29896.0 255.076599 15851.0 284.115967 129016.0 293.652985 2833.0 343.123169 4419.0 352.143188 3465.0 386.129822 787807.0 393.815674 3019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108123 PEPMASS=410.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)C(CC)Sc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C18H21N5O3S/c1-4-13(16(24)21-11-8-6-7-9-12(11)26-5-2)27-18-22-14-15(23(18)3)19-10-20-17(14)25/h6-10,13H,4-5H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=DFIBVWPLRARQTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108123 SCANS=5689 56.420681 2957.0 73.741661 2846.0 83.577293 3100.0 140.069519 2675.0 142.790726 2916.0 146.405136 2746.0 161.743851 3270.0 173.043457 3985.0 184.073517 5303.0 193.033066 3038.0 199.059402 4399.0 204.007431 279813.0 205.015335 556652.0 211.345383 5354.0 213.074341 132547.0 214.083572 139441.0 217.015442 16351.0 218.02388 27283.0 228.099731 45408.0 245.046158 33180.0 246.055588 14736.0 260.071808 11785.0 273.040527 49226.0 302.47113 3728.0 366.064697 5359.0 381.086609 16789.0 382.094879 12131.0 410.125214 6175112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108124 PEPMASS=773.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)C(CC)Sc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C18H21N5O3S/c1-4-13(16(24)21-11-8-6-7-9-12(11)26-5-2)27-18-22-14-15(23(18)3)19-10-20-17(14)25/h6-10,13H,4-5H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=DFIBVWPLRARQTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108124 SCANS=5690 54.976791 3224.0 61.191528 3167.0 70.223778 3476.0 74.220703 3177.0 82.400726 3661.0 104.286819 3079.0 114.01136 3522.0 128.526718 3511.0 149.046906 145904.0 149.060104 6737.0 180.01123 212416.0 181.018906 45285.0 185.405807 3695.0 209.050003 14055.0 223.067154 13080.0 236.075775 21873.0 249.045105 5041.0 284.115448 12644.0 289.925079 3248.0 386.129761 516410.0 619.851257 3577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108125 PEPMASS=285.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-(acetylamino)-N-(2-furylmethyl)-3-phenylprop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=NCc1ccco1 INCHI=InChI=1S/C16H16N2O3/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-10H,11H2,1H3,(H,17,20)(H,18,19)/b15-10+ INCHIAUX=XHRZBKIFQAMKNF-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108125 SCANS=5691 51.02343 4022.0 53.036739 2812.0 53.039028 25086.0 81.033707 5781923.0 91.054451 16555.0 97.990936 4282.0 98.060043 960895.0 104.279449 3191.0 106.670952 3127.0 118.064987 1728004.0 132.080399 5372.0 146.059799 101776.0 160.075394 139476.0 166.893311 3075.0 175.086594 4903.0 178.084381 3372.0 188.070312 3905799.0 198.091064 11419.0 226.085815 33110.0 240.101471 4998.0 243.112488 85994.0 268.094818 7060.0 285.121216 16684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108126 PEPMASS=307.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-(acetylamino)-N-(2-furylmethyl)-3-phenylprop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=NCc1ccco1 INCHI=InChI=1S/C16H16N2O3/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-10H,11H2,1H3,(H,17,20)(H,18,19)/b15-10+ INCHIAUX=XHRZBKIFQAMKNF-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108126 SCANS=5692 82.385674 3192.0 83.790581 2889.0 104.27829 3223.0 210.052032 15600.0 224.030563 3003.0 289.094147 13395.0 306.09726 3619.0 307.104584 10702686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108127 PEPMASS=283.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-2-(acetylamino)-N-(2-furylmethyl)-3-phenylprop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=NCc1ccco1 INCHI=InChI=1S/C16H16N2O3/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-10H,11H2,1H3,(H,17,20)(H,18,19)/b15-10+ INCHIAUX=XHRZBKIFQAMKNF-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108127 SCANS=5693 58.029339 4907.0 64.762337 3097.0 67.018494 56785.0 79.018646 18166.0 82.405762 3246.0 92.382957 2916.0 94.029556 6629.0 96.045433 93827.0 100.229156 2915.0 116.050636 347950.0 118.066269 111371.0 118.075851 4208.0 126.551773 2777.0 133.066025 713701.0 138.056046 93317.0 149.035767 273011.0 149.049683 5108.0 152.978317 3127.0 160.076508 6977.0 171.081619 21950.0 185.072159 810298.0 198.094101 3409.0 207.169968 3247.0 208.516724 6203.0 208.539062 5123.0 223.087265 3082.0 224.071426 3072.0 241.09848 1996946.0 265.098328 433293.0 267.076904 12175.0 283.004456 31853.0 283.108948 967519.0 303.25946 3150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108128 PEPMASS=329.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-2-(acetylamino)-N-(2-furylmethyl)-3-phenylprop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=NCc1ccco1 INCHI=InChI=1S/C16H16N2O3/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-10H,11H2,1H3,(H,17,20)(H,18,19)/b15-10+ INCHIAUX=XHRZBKIFQAMKNF-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108128 SCANS=5694 51.034451 2163.0 68.177361 2356.0 82.384789 2065.0 82.40419 2900.0 90.933067 3836.0 112.985573 3049.0 116.050507 4872.0 133.066071 11248.0 149.035202 4183.0 180.747757 2755.0 185.071518 14162.0 192.929138 4456.0 211.197906 4104.0 217.121613 2256.0 241.098694 25855.0 265.098572 5461.0 283.108948 115414.0 308.806091 2317.0 328.677338 2858.0 329.160919 9941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108129 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-TRIMETHOXYBENZALDEHYDE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1OC INCHI=InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3 INCHIAUX=OPHQOIGEOHXOGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108129 SCANS=5695 63.651299 2404.0 81.070297 5697.0 92.385246 2718.0 93.033577 3437.0 94.04129 3992.0 95.048988 12051.0 96.057243 5132.0 108.056686 2784.0 109.064774 49875.0 111.043968 14786.0 122.035927 11617.0 123.043762 36049.0 124.051819 28546.0 125.05938 18854.0 126.067253 24116.0 137.059982 19912.0 138.067413 1105746.0 139.039276 39710.0 139.075226 164700.0 139.08757 5415.0 154.062256 1155172.0 155.974152 2694.0 159.728531 2606.0 169.085709 3378179.0 173.981384 4651.0 197.080551 347924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108130 PEPMASS=373.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O6/c1-10-18(22)21-13-9-12(5-6-14(13)27-10)20-19(23)11-7-15(24-2)17(26-4)16(8-11)25-3/h5-10H,1-4H3,(H,20,23)(H,21,22) INCHIAUX=GHRNOBUOWKUCAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108130 SCANS=5696 51.10363 3301.0 53.061008 2702.0 59.905251 2827.0 65.038857 4326.0 66.435806 3519.0 79.054298 8131.0 81.070053 18286.0 82.392677 4102.0 109.064682 66474.0 113.023361 6049.0 118.120247 4112.0 123.044273 3340.0 123.054787 7274.0 124.051773 12200.0 128.046509 16025.0 134.022308 3676.0 136.204681 3876.0 137.059692 47860.0 138.067444 86160.0 139.039078 24944.0 139.075211 52006.0 141.018555 7983.0 143.070831 5188.0 146.082474 3487.0 152.046371 38593.0 153.055191 7261.0 154.062256 1552910.0 156.041901 18511.0 169.085693 992387.0 177.065628 212421.0 177.083389 7558.0 185.081711 7561.0 187.050095 13450.0 195.064957 2321988.0 196.068527 8052.0 205.060471 223139.0 211.088379 4630.0 211.109955 4011.0 345.145294 34301.0 355.124847 3730.0 356.110962 6758.0 358.118317 5566.0 373.138611 5535730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108131 PEPMASS=371.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O6/c1-10-18(22)21-13-9-12(5-6-14(13)27-10)20-19(23)11-7-15(24-2)17(26-4)16(8-11)25-3/h5-10H,1-4H3,(H,20,23)(H,21,22) INCHIAUX=GHRNOBUOWKUCAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108131 SCANS=5697 55.72192 3076.0 66.752327 4314.0 68.967659 3424.0 82.406532 4112.0 109.029739 3905.0 132.03302 3173.0 135.03273 3818.0 137.024261 11517.0 148.064301 6396.0 153.019058 4152.0 154.994431 3203.0 155.036041 2935.0 157.984711 3109.0 160.040268 17373.0 161.03511 16923.0 176.059479 118571.0 200.030212 2914.0 203.046112 62219.0 209.91391 5772.0 242.045715 5812.0 245.069153 3863.0 255.065796 22553.0 257.069061 17756.0 270.029724 4209.0 273.063812 7197.0 284.054688 5666.0 285.051971 82038.0 297.088318 17852.0 298.072571 87797.0 299.069031 5048.0 300.075836 52816.0 311.102295 4504.0 312.085205 11991.0 313.095673 224767.0 315.098999 860289.0 317.115021 4697.0 323.069885 23016.0 324.075958 3679.0 325.084839 4369.0 326.055328 57937.0 327.097626 15254.0 328.119293 293091.0 340.069427 32631.0 341.078186 678213.0 343.132416 25320.0 353.114868 2969.0 355.09317 55392.0 356.101624 304376.0 371.125366 4931236.0 375.193115 3440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108132 PEPMASS=417.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O6/c1-10-18(22)21-13-9-12(5-6-14(13)27-10)20-19(23)11-7-15(24-2)17(26-4)16(8-11)25-3/h5-10H,1-4H3,(H,20,23)(H,21,22) INCHIAUX=GHRNOBUOWKUCAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108132 SCANS=5698 65.381264 2683.0 65.822121 2897.0 82.406502 3384.0 104.294052 3643.0 105.565453 2691.0 123.568893 2568.0 136.218552 2661.0 157.985321 3271.0 176.058792 5532.0 207.486176 2605.0 209.878983 3419.0 209.898743 3598.0 214.957001 2380.0 234.667435 2472.0 294.973602 2842.0 298.069763 3375.0 300.073486 3343.0 313.097107 23759.0 315.099182 129176.0 328.12027 44671.0 340.070038 3271.0 341.077942 86191.0 343.130188 3590.0 355.093994 13210.0 356.101501 46321.0 371.125275 939568.0 374.767273 2885.0 416.983337 4861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108133 PEPMASS=745.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O6/c1-10-18(22)21-13-9-12(5-6-14(13)27-10)20-19(23)11-7-15(24-2)17(26-4)16(8-11)25-3/h5-10H,1-4H3,(H,20,23)(H,21,22) INCHIAUX=GHRNOBUOWKUCAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108133 SCANS=5699 63.40247 3521.0 64.268211 3402.0 64.97773 4638.0 82.387756 3567.0 92.363602 3780.0 96.601547 4216.0 108.441063 3838.0 109.064873 16505.0 136.189621 4607.0 137.059402 13741.0 137.764969 3776.0 138.067245 7324.0 139.039871 4735.0 139.074539 3457.0 154.062271 434321.0 163.238892 3714.0 169.085663 203966.0 169.102066 6641.0 177.065811 49080.0 195.064941 546165.0 201.285263 3811.0 205.060562 47322.0 211.658447 4972.0 244.646576 3881.0 262.119843 3936.0 373.138641 2435898.0 447.003265 4455.0 549.367065 3881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108134 PEPMASS=305.152 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Methylocoteamine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1OCc1c(O)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-13-11-24-18-33(42-3)34-20-27(24)29(38)16-23-7-10-31(40)32(17-23)45-26-8-5-22(6-9-26)15-30-36-25(12-14-39(30)2)19-35(43-4)37(41)28(36)21-44-34/h5-10,17-20,29-30,40-41H,11-16,21H2,1-4H3/t29-,30+/m1/s1 INCHIAUX=KFOTVHQUFWAKNY-IHLOFXLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108134 SCANS=5700 50.632271 2671.0 56.215279 2421.0 62.635632 2883.0 82.402061 2730.0 87.885628 2710.0 94.041061 5651.0 95.048927 3631.0 107.049454 18665.0 108.056557 12430.0 121.064301 5380.0 123.043648 20842.0 145.064835 3201.0 146.07251 10683.0 158.072922 33338.0 159.079224 2909.0 162.090714 4671.0 174.091202 6527.0 176.106369 5092.0 186.661118 2938.0 188.082993 16346.0 189.588303 10635.0 190.086594 12474.0 191.09375 27251.0 198.101486 38290.0 198.603531 4024.0 199.074997 5666.0 204.101166 4308.0 211.075012 4482.0 213.090393 23959.0 220.596191 14802.0 221.09729 2969.0 222.112045 13401.0 225.091415 3131.0 227.106094 12079.0 228.107773 12499.0 237.091156 3595.0 250.098557 3628.0 252.115906 2641.0 280.108002 3559.0 281.11618 4486.0 282.122498 5510.0 289.629913 86165.0 290.132019 15047.0 290.638062 31499.0 291.140137 4935.0 297.64035 3232.0 305.151245 2579459.0 305.652588 600431.0 366.169434 11761.0 383.194305 12522.0 456.217163 4210.0 535.214661 19015.0 566.153198 4286.0 566.253418 116085.0 567.253967 24186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108135 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Methylocoteamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1OCc1c(O)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-13-11-24-18-33(42-3)34-20-27(24)29(38)16-23-7-10-31(40)32(17-23)45-26-8-5-22(6-9-26)15-30-36-25(12-14-39(30)2)19-35(43-4)37(41)28(36)21-44-34/h5-10,17-20,29-30,40-41H,11-16,21H2,1-4H3/t29-,30+/m1/s1 INCHIAUX=KFOTVHQUFWAKNY-IHLOFXLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108135 SCANS=5701 57.03603 3250.0 58.06551 33991.0 64.57605 3045.0 66.748878 4104.0 91.054207 4968.0 96.227943 3757.0 121.064972 5034.0 135.080307 3979.0 146.096756 12469.0 151.074936 5481.0 159.080322 14288.0 160.075302 5012.0 161.082932 4117.0 162.091248 7553.0 163.074341 3534.0 167.070358 4821.0 173.058472 3858.0 174.09108 64165.0 175.076035 3861.0 175.09938 7615.0 176.106644 48965.0 181.084442 3883.0 188.107727 4216.0 189.093887 3605.0 190.086121 14419.0 191.094086 14914.0 192.102097 31572.0 199.074646 24318.0 202.084702 3464.0 204.102173 20120.0 206.081375 14105.0 206.117035 17554.0 211.075439 7888.0 213.091202 18776.0 219.12532 6316.0 220.095352 5062.0 222.111282 22426.0 225.090759 18790.0 227.107162 18762.0 234.112396 6021.0 235.077103 3927.0 237.090668 7887.0 238.097794 5653.0 239.106476 6842.0 249.090668 7598.0 250.098831 7282.0 252.113129 3753.0 264.117645 4233.0 265.085724 6849.0 267.100128 4089.0 280.108307 11986.0 281.11441 5528.0 323.127411 4321.0 326.137665 4688.0 340.153687 6494.0 343.129578 6190.0 355.130646 4273.0 357.147339 6340.0 381.180298 110815.0 386.170319 5007.0 503.191223 4033.0 520.198792 6287.0 532.206238 5818.0 534.224121 8233.0 535.214233 16710.0 546.229126 6041.0 547.220276 4630.0 550.223511 6029.0 562.227844 13495.0 563.247559 6478.0 566.251221 57859.0 577.269104 8335.0 578.25238 75364.0 580.273987 4447.0 593.262207 5736.0 609.295044 3637313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108136 PEPMASS=365.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-dimethyl(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C21H20N2O4/c1-23(2)20(25)14-7-9-16(10-8-14)22-12-11-18(24)17-13-15-5-3-4-6-19(15)27-21(17)26/h3-10,13,22H,11-12H2,1-2H3 INCHIAUX=FURYXBSHROYTFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108136 SCANS=5702 64.774261 3070.0 66.003563 2995.0 68.943039 2886.0 72.044708 198616.0 92.382187 4035.0 101.344757 2740.0 102.792931 2834.0 104.286812 3658.0 105.057343 6296.0 106.064667 5917.0 120.044197 76487.0 132.044312 309787.0 165.102356 20410.0 171.044632 25379.0 177.102097 6819576.0 189.054443 214585.0 191.034607 24567.0 201.054459 165667.0 261.186737 3296.0 302.080902 153006.0 320.091064 344960.0 324.037323 12545.0 342.049194 3708.0 347.138367 471978.0 352.78717 3961.0 365.148895 656782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108137 PEPMASS=387.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-dimethyl(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C21H20N2O4/c1-23(2)20(25)14-7-9-16(10-8-14)22-12-11-18(24)17-13-15-5-3-4-6-19(15)27-21(17)26/h3-10,13,22H,11-12H2,1-2H3 INCHIAUX=FURYXBSHROYTFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108137 SCANS=5703 51.33746 2685.0 104.297127 2984.0 146.32077 2780.0 149.658554 2662.0 199.084076 45087.0 211.036316 26503.0 213.099869 15350.0 223.037064 5818.0 225.902695 3223.0 240.959885 2535.0 242.859375 2635.0 346.022644 3262.0 387.131134 1920186.0 405.946106 2748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108138 PEPMASS=363.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N,N-dimethyl(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C21H20N2O4/c1-23(2)20(25)14-7-9-16(10-8-14)22-12-11-18(24)17-13-15-5-3-4-6-19(15)27-21(17)26/h3-10,13,22H,11-12H2,1-2H3 INCHIAUX=FURYXBSHROYTFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108138 SCANS=5704 50.42968 2315.0 53.229771 2347.0 73.975594 2468.0 115.920731 2640.0 117.034828 13358.0 119.050232 100748.0 120.961769 2143.0 127.900658 3061.0 136.250504 2309.0 143.049942 4749.0 145.029617 30843.0 148.064392 5285.0 158.977829 2817.0 163.087891 482180.0 173.061249 8971.0 187.040207 218799.0 199.744415 2279.0 294.885345 3092.0 342.98175 3938.0 362.986359 10927.0 363.136108 30321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108139 PEPMASS=458.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cc(F)ccc4F)CC3)c2c1 INCHI=InChI=1S/C24H25F2N3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-21-12-17(25)3-5-20(21)26/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=HHZAEBUIGZNNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108139 SCANS=5705 56.04998 67096.0 58.065609 52245.0 59.869839 3193.0 70.065498 321492.0 72.076607 4190.0 72.081146 107430.0 72.306732 3521.0 77.259323 3342.0 82.052757 22212.0 82.06562 5544.0 82.413406 3214.0 83.060608 5291.0 84.068367 15236.0 85.076134 18555.0 92.391861 3438.0 96.068298 4668.0 97.076111 1825293.0 98.08387 174918.0 99.091743 105360.0 104.299591 3616.0 111.091812 41545.0 120.810822 3346.0 130.743164 3705.0 147.044098 7347.0 175.038788 5065.0 175.075226 81973.0 185.331314 3639.0 191.070145 12635.0 203.069855 26199.0 213.08194 6160.0 216.101471 17643.0 217.084671 3964.0 230.116745 5059.0 234.749039 3616.0 244.096863 35812.0 246.112198 35640.0 251.815704 3417.0 253.101013 8239.0 254.109009 4971.0 256.095734 7703.0 258.112 57765.0 258.68573 3231.0 272.12442 4734.0 273.15918 4835.0 286.131226 20546.0 287.065857 8198.0 288.149231 5923.0 301.154236 1189151.0 458.188019 5143152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108140 PEPMASS=440.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cc(F)ccc4F)CC3)c2c1 INCHI=InChI=1S/C24H25F2N3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-21-12-17(25)3-5-20(21)26/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=HHZAEBUIGZNNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108140 SCANS=5706 56.049961 76861.0 58.06559 67283.0 60.540298 3375.0 60.543861 3573.0 63.150089 3560.0 69.045113 3621.0 70.065552 448649.0 72.044762 6718.0 72.081139 78224.0 82.052673 28562.0 82.065399 4418.0 84.081169 4410.0 85.07621 16028.0 92.385567 4275.0 96.068512 7914.0 97.076149 2466372.0 98.083817 48727.0 99.091797 58515.0 111.091888 48796.0 131.086639 4102.0 145.064789 43163.0 159.080032 7470.0 173.06015 6784.0 175.074951 7506.0 186.091431 30291.0 187.075073 5751.0 214.085724 62053.0 216.102478 26888.0 225.079575 4378.0 226.085693 14899.0 228.102188 67118.0 242.118073 5504.0 243.151291 12659.0 256.120819 21615.0 258.133789 11288.0 265.098206 6150.0 271.14386 1872731.0 440.173218 6113414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108141 PEPMASS=456.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cc(F)ccc4F)CC3)c2c1 INCHI=InChI=1S/C24H25F2N3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-21-12-17(25)3-5-20(21)26/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=HHZAEBUIGZNNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108141 SCANS=5707 54.112202 2510.0 92.395073 2371.0 125.028442 3951.0 126.036469 11253.0 128.032181 52825.0 132.021423 3348.0 136.02063 35867.0 150.036392 22158.0 152.015259 3294.0 158.009781 2703.0 161.061203 4762.0 173.048431 23963.0 174.032059 5610.0 175.04007 3875.0 175.75386 2814.0 177.047028 33781.0 185.053818 3067.0 186.815094 3276.0 197.160324 2454.0 201.043716 17967.0 202.088196 32489.0 203.071655 27848.0 213.085602 2883.0 214.0495 3217.0 214.80217 3157.0 215.059906 15615.0 217.075287 5132.0 217.768661 2624.0 230.083008 24050.0 234.105972 19677.0 252.095688 3692.0 254.112183 5266.0 257.093201 5225.0 270.100159 3919.0 272.117523 10306.0 290.081299 2761.0 293.810608 3040.0 407.129608 45737.0 408.13269 3269.0 412.030579 3551.0 436.169067 74191.0 456.175323 942729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108142 PEPMASS=492.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cc(F)ccc4F)CC3)c2c1 INCHI=InChI=1S/C24H25F2N3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-21-12-17(25)3-5-20(21)26/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=HHZAEBUIGZNNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108142 SCANS=5708 56.770699 2445.0 63.70277 2575.0 91.654282 2532.0 103.289627 2361.0 116.93998 2679.0 156.09996 2959.0 172.22261 2459.0 208.053696 13940.0 303.257111 3259.0 456.175171 39579.0 492.153778 3125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108143 PEPMASS=297.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O INCHI=InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3 INCHIAUX=LWYJCVVIVLBLID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108143 SCANS=5709 63.887119 3183.0 69.588753 2970.0 89.549049 2930.0 96.508034 2938.0 136.184998 3642.0 152.147186 2750.0 161.662476 3115.0 232.926865 23642.0 250.938553 15118.0 254.093155 77147.0 279.195343 11725.0 282.087982 1210259.0 295.792999 10121.0 296.103058 4218.0 297.11142 6960994.0 298.439789 6110.0 299.059937 15130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108144 PEPMASS=297.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O INCHI=InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3 INCHIAUX=LWYJCVVIVLBLID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108144 SCANS=5710 61.011169 5138.0 66.996841 2959.0 79.021606 14976.0 93.83165 3105.0 129.95166 3016.0 133.587051 3128.0 133.846878 2966.0 149.059357 4629.0 218.972626 6130.0 232.926926 4852.0 236.983841 244766.0 250.939056 6610.0 254.093201 73819.0 259.999359 4067.0 282.088379 1071050.0 296.102966 4574.0 296.989685 90736.0 297.111816 6401822.0 299.060303 13754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108145 PEPMASS=295.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O INCHI=InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3 INCHIAUX=LWYJCVVIVLBLID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108145 SCANS=5711 50.179699 2118.0 63.274101 2396.0 89.077766 2675.0 92.38958 2353.0 130.521133 2280.0 158.978043 3120.0 164.927094 11705.0 209.858078 3106.0 209.877197 3804.0 230.986237 69615.0 252.077972 23073.0 254.985855 5307.0 274.99295 4068.0 280.074066 786643.0 294.982727 19430.0 295.097443 1139337.0 385.623566 2676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108146 PEPMASS=319.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O INCHI=InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3 INCHIAUX=LWYJCVVIVLBLID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108146 SCANS=5712 59.901211 2216.0 61.833889 2003.0 67.627274 2261.0 69.059593 2116.0 69.078949 2052.0 85.361763 2027.0 91.08564 1921.0 163.480392 2561.0 165.054779 9120.0 209.221588 4461.0 319.094421 340132.0 319.186615 140922.0 319.22049 9208.0 337.105865 12943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108147 PEPMASS=295.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O INCHI=InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3 INCHIAUX=LWYJCVVIVLBLID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108147 SCANS=5713 53.127621 2100.0 61.797939 2056.0 66.361313 2271.0 73.953346 2314.0 92.375664 3469.0 115.482773 2200.0 118.657059 2645.0 130.983826 3955.0 132.02182 2537.0 139.485962 2249.0 158.951111 4283.0 158.978592 17996.0 164.927795 22690.0 171.498627 2410.0 209.920395 9086.0 220.634247 2737.0 252.079269 65199.0 276.878571 2376.0 280.074158 679619.0 294.290253 2516.0 295.097565 838342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108148 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108148 SCANS=5714 68.108757 2385.0 73.970833 2456.0 82.42041 2935.0 91.018791 55005.0 92.398827 2570.0 109.029251 4274.0 132.109024 3246.0 135.008774 532349.0 135.04512 1054513.0 136.241608 3368.0 141.091843 5043.0 146.000534 2967.0 151.003693 5146.0 153.019287 483248.0 161.024612 16228.0 177.020416 2743.0 213.01561 2832.0 218.323898 2642.0 241.327133 2769.0 252.939941 2798.0 253.050629 43415.0 271.061279 1177826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108149 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108149 SCANS=5715 55.263939 2967.0 66.75354 3614.0 67.018242 3839.0 68.997543 7193.0 82.411743 3116.0 91.054169 11843.0 92.396393 4188.0 95.049232 13728.0 104.3032 3447.0 107.048897 44042.0 109.286873 3139.0 111.007477 6560.0 119.049004 129804.0 121.028023 13462.0 121.064903 15805.0 123.043877 100209.0 129.0186 3671.0 137.023224 17466.0 147.043945 1661722.0 151.039307 25811.0 153.018097 2660252.0 163.038834 18919.0 171.028488 85295.0 179.033508 38001.0 189.054443 46978.0 207.065445 7349.0 210.202179 3295.0 227.071426 3098.0 231.065475 27642.0 255.064667 28063.0 271.913483 4942.0 273.075165 8460496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108150 PEPMASS=543.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108150 SCANS=5716 55.114738 2388.0 57.345181 2310.0 64.16478 2538.0 67.896172 2390.0 73.97377 2847.0 76.879181 2432.0 81.248192 2792.0 98.747757 2633.0 118.689758 2796.0 119.05143 2419.0 141.558121 2626.0 151.003342 5253.0 170.144989 3020.0 228.79541 3094.0 234.244629 2740.0 271.061249 41127.0 322.015594 2522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108151 PEPMASS=436.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-Bromo-4,5-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Br)c(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC INCHI=InChI=1S/C21H26BrNO4/c1-23-7-6-13-9-18(24-2)20(26-4)11-15(13)17(23)8-14-10-19(25-3)21(27-5)12-16(14)22/h9-12,17H,6-8H2,1-5H3 INCHIAUX=LGEHGMJWQAKLLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108151 SCANS=5717 55.671299 4502.0 58.065559 10031.0 84.817039 5429.0 91.05481 4919.0 107.049072 19190.0 121.064987 7596.0 129.070587 5031.0 131.086563 7065.0 137.059723 6860.0 144.080582 6179.0 145.064606 39669.0 146.072891 6030.0 147.079758 5822.0 149.059937 17809.0 150.0672 34589.0 151.075272 949750.0 152.083191 17829.0 158.07251 120534.0 159.043594 9203.0 159.080276 26597.0 160.07515 6208.0 161.059998 8923.0 162.887161 4206.0 163.075104 88417.0 164.083084 119215.0 165.090866 268533.0 173.06041 8866.0 174.067322 185818.0 174.091095 139977.0 175.076263 33805.0 175.098953 178159.0 176.083984 48219.0 176.10675 26214.0 177.090973 63169.0 178.086121 24430.0 179.107391 6113.0 184.960617 6387.0 188.082962 48229.0 188.106659 23283.0 189.090912 570557.0 189.112732 23724.0 190.084732 49419.0 191.091476 43361.0 192.101486 127447.0 193.109558 101010.0 204.101776 59501.0 205.110352 60690.0 206.117401 3248769.0 207.124313 19129.0 208.476776 23169.0 213.961288 33651.0 218.117538 20070.0 220.132156 10336.0 220.448517 5329.0 227.977982 65133.0 228.985596 2725306.0 239.106598 5484.0 243.001129 287561.0 244.997787 24075.0 251.104477 10577.0 252.114395 22972.0 263.106476 10635.0 264.114014 56591.0 265.118866 6950.0 267.001495 10640.0 267.102051 22754.0 268.109192 34356.0 269.115723 6245.0 271.132629 18478.0 279.100464 60414.0 280.109039 97068.0 281.116638 32480.0 282.092407 8301.0 282.124084 55645.0 283.132202 933344.0 284.104095 7397.0 293.117218 20406.0 294.124146 117608.0 295.132324 704503.0 296.102722 32111.0 296.139832 15897.0 297.113098 10518.0 297.147186 50243.0 298.119415 124147.0 299.126923 247675.0 300.136261 48255.0 309.144684 9665.0 310.117981 45039.0 311.127014 973408.0 313.143005 389075.0 314.150543 816767.0 325.101837 6851.0 325.142456 256792.0 326.150452 1166750.0 328.166656 126502.0 340.161835 18397.0 342.16806 28251.0 356.139191 6546.0 356.184692 126406.0 357.192596 317384.0 359.025726 11048.0 374.049591 56291.0 375.02359 10163.0 379.051361 8773.0 390.043671 97954.0 393.068695 246724.0 404.078552 6623.0 405.069 970380.0 407.084412 26735.0 421.088745 31242.0 433.753937 7226.0 436.111053 18551610.0 438.486694 6632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108152 PEPMASS=376.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H18FNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=WSMUAKDGOFXEQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108152 SCANS=5718 56.74094 3065.0 70.2864 2769.0 82.387756 3241.0 83.013138 3342.0 96.681557 3204.0 101.023361 4469.0 104.269287 3208.0 109.044884 34505.0 123.024261 26865.0 133.044388 3500.0 137.039474 4777.0 147.060425 7155.0 148.346954 2857.0 160.054276 3222.0 161.039688 5836.0 175.055847 30476.0 203.050049 65667.0 204.058365 29258.0 216.045364 4522.0 219.046387 3432.0 221.061996 5489.0 229.82785 2995.0 231.044647 23332.0 234.055649 3125.0 238.034348 51157.0 242.061127 6505.0 244.077286 4564.0 245.060684 131013.0 248.072815 4834.0 249.055573 1097394.0 250.063339 215534.0 255.043365 3825.0 258.053589 2798.0 270.055145 7041.0 271.039307 5271.0 272.071991 27039.0 273.055328 103703.0 273.087708 4675.0 286.050507 10511.0 287.058105 21633.0 288.066711 32412.0 289.013672 7345.0 289.050171 196425.0 290.082092 135954.0 291.066498 3908.0 297.045105 5825.0 298.05014 13764.0 315.053253 75630.0 316.061218 864352.0 317.046021 19180.0 331.097076 64842.0 331.137512 4345.0 333.063843 35044.0 334.071716 352206.0 359.088196 3412.0 376.118713 2447906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108153 PEPMASS=374.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H18FNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=WSMUAKDGOFXEQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108153 SCANS=5719 54.10685 2829.0 65.9981 1070027.0 66.383682 2945.0 67.987083 2829.0 83.013557 6152.0 84.008873 15453.0 85.029167 5149.0 99.008751 16838.0 113.024406 3632.0 126.056107 4118910.0 126.427391 3567.0 127.040283 3533.0 141.019394 316713.0 160.057022 4839.0 186.036072 3636.0 208.857895 11466.0 214.031174 3506.0 219.047516 3172.0 230.463806 3343.0 231.032501 4974.0 246.056244 3222.0 246.093292 32361.0 247.041 21429.0 270.057831 16848.0 274.088898 3397.0 314.046875 62009.0 347.095184 3311.0 374.10498 123314.0 384.557861 3127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108154 PEPMASS=393.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H18FNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=WSMUAKDGOFXEQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108154 SCANS=5720 56.965302 5345.0 66.737358 2945.0 81.033783 119828.0 82.037018 5010.0 92.368607 3101.0 108.206863 3588.0 114.032303 2895.0 122.488083 2884.0 136.195328 3683.0 200.06427 3086.0 249.054947 26383.0 250.064926 5372.0 254.05101 6351.0 254.080978 185039.0 255.084488 63037.0 277.049927 24751.0 279.067932 3655.0 307.027954 3666.0 309.560547 2943.0 317.573944 10302.0 323.022522 4421.0 323.056458 47548.0 325.039215 34424.0 326.04184 4761.0 330.134125 5406.0 343.049011 12635.0 346.039337 11662.0 352.115082 3903111.0 363.05542 6178.0 364.050262 15793.0 365.058777 4115.0 365.103912 76741.0 370.123566 32279.0 372.015839 4066.0 375.085327 3990.0 381.064056 13773.0 390.028229 13077.0 391.035034 4013.0 393.095673 54769.0 393.142181 99102.0 393.224518 14900.0 404.080017 4327.0 408.039398 4401.0 432.074188 23943.0 432.68634 3362.0 433.078613 4993.0 450.086945 30271.0 451.087616 13590.0 455.100983 3549.0 473.102509 5930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108155 PEPMASS=420.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H18FNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=WSMUAKDGOFXEQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108155 SCANS=5721 65.998138 52960.0 70.280312 2429.0 75.146637 2120.0 85.84655 2244.0 87.319 2259.0 92.372993 2521.0 107.716766 2358.0 126.056053 238381.0 136.20491 3299.0 139.611053 2677.0 141.019318 21706.0 208.254547 10553.0 208.275101 2352.0 314.046448 3658.0 320.091644 3625.0 322.108673 15799.0 374.104828 44749.0 420.001373 24738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108156 PEPMASS=442.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-[2-(2-phenylphenoxy)ethyl]propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1ccccc1-c1ccccc1 INCHI=InChI=1S/C27H27N3O3/c1-19(31)30-25(17-21-18-29-24-13-7-5-11-22(21)24)27(32)28-15-16-33-26-14-8-6-12-23(26)20-9-3-2-4-10-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,32)(H,30,31) INCHIAUX=IAQQPKKCHJCVJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108156 SCANS=5722 58.849258 2856.0 59.282509 2739.0 70.499527 3015.0 73.959557 2909.0 84.995293 3024.0 104.301247 3265.0 113.070671 6331.0 130.064972 59611.0 132.080566 36268.0 141.023895 3629.0 143.081253 13335.0 144.080368 13075.0 155.0811 15012.0 159.091476 507321.0 160.075439 15681.0 169.075745 40143.0 170.059586 55189.0 183.091217 35476.0 184.075836 23811.0 187.086411 209609.0 188.07045 18811.0 197.096329 5184.0 201.10199 551944.0 211.065125 3582.0 211.086197 29636.0 214.12236 4350072.0 229.096695 355592.0 234.351593 3122.0 249.37558 3050.0 258.690155 3481.0 272.139008 5782.0 383.172913 4507.0 400.19928 5791.0 424.203827 4756.0 442.211487 287470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108157 PEPMASS=464.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-[2-(2-phenylphenoxy)ethyl]propanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1ccccc1-c1ccccc1 INCHI=InChI=1S/C27H27N3O3/c1-19(31)30-25(17-21-18-29-24-13-7-5-11-22(21)24)27(32)28-15-16-33-26-14-8-6-12-23(26)20-9-3-2-4-10-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,32)(H,30,31) INCHIAUX=IAQQPKKCHJCVJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108157 SCANS=5723 51.281479 2892.0 54.195919 3097.0 55.966412 3171.0 59.138229 2965.0 63.403111 3938.0 73.959923 3707.0 100.984093 3612.0 143.081467 4931.0 155.082092 5823.0 158.400406 3491.0 159.091934 5901.0 181.073486 4282.0 184.045975 3630.0 184.728775 3691.0 223.08429 35908.0 236.103821 3982.0 237.098846 12287.0 251.079697 28324.0 252.110641 31722.0 257.548157 4457.0 294.121765 14236.0 307.390167 3636.0 446.184845 47386.0 464.193817 10397879.0 466.787048 3714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108158 PEPMASS=486.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-[2-(2-phenylphenoxy)ethyl]propanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1ccccc1-c1ccccc1 INCHI=InChI=1S/C27H27N3O3/c1-19(31)30-25(17-21-18-29-24-13-7-5-11-22(21)24)27(32)28-15-16-33-26-14-8-6-12-23(26)20-9-3-2-4-10-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,32)(H,30,31) INCHIAUX=IAQQPKKCHJCVJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108158 SCANS=5724 55.169159 2618.0 56.554211 2550.0 60.549839 2517.0 66.757637 2449.0 82.41581 4143.0 92.399109 2639.0 99.056702 3074.0 104.305672 3540.0 111.056236 3370.0 111.145622 3402.0 118.680382 3692.0 136.232971 3072.0 141.066772 18116.0 159.03212 2476.0 169.065659 428332.0 182.111984 2345.0 270.124176 66036.0 274.318817 2437.0 440.197449 377274.0 501.491211 3031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108159 PEPMASS=440.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-[2-(2-phenylphenoxy)ethyl]propanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1ccccc1-c1ccccc1 INCHI=InChI=1S/C27H27N3O3/c1-19(31)30-25(17-21-18-29-24-13-7-5-11-22(21)24)27(32)28-15-16-33-26-14-8-6-12-23(26)20-9-3-2-4-10-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,32)(H,30,31) INCHIAUX=IAQQPKKCHJCVJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108159 SCANS=5725 52.97776 2793.0 57.096889 3050.0 89.041283 3500.0 92.402603 3910.0 96.032661 5743.0 99.05632 50486.0 104.314346 4294.0 111.056183 62436.0 141.06665 201862.0 169.065643 5459556.0 209.26593 7263.0 235.925446 19431.0 270.124573 867114.0 440.197693 2134199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108160 PEPMASS=380.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c25-17(20-10-9-16-21-14-7-3-4-8-15(14)22-16)11-27-19-23-13-6-2-1-5-12(13)18(26)24-19/h1-8H,9-11H2,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=SDVKWLHBCPEBEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108160 SCANS=5726 52.855591 3563.0 69.791977 3568.0 73.832428 4035.0 89.978302 3645.0 92.049217 4382.0 104.263603 6439.0 114.291649 3710.0 120.044441 4291.0 129.985733 3920.0 132.044281 595866.0 133.075851 835533.0 134.624619 3572.0 145.075851 1564624.0 150.054733 98262.0 162.102356 6713032.0 172.08699 30051.0 173.071793 5832.0 188.081512 800636.0 191.026993 666368.0 193.042664 6330.0 202.097168 667697.0 216.060776 4908.0 218.037918 13867.0 219.021896 2531411.0 230.037735 51286.0 234.069107 198746.0 236.048782 50337.0 306.133698 14577.0 362.052795 5361.0 362.106049 478993.0 380.116638 6484331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108161 PEPMASS=190.562 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c25-17(20-10-9-16-21-14-7-3-4-8-15(14)22-16)11-27-19-23-13-6-2-1-5-12(13)18(26)24-19/h1-8H,9-11H2,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=SDVKWLHBCPEBEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108161 SCANS=5727 72.937477 4067.0 75.215172 3326.0 77.038834 5417.0 79.10907 3749.0 79.583946 3448.0 82.384239 3710.0 89.598228 3525.0 90.033821 6919.0 92.049393 6654.0 92.361542 4469.0 102.40023 3566.0 103.35952 3364.0 113.963287 23564.0 117.044403 13100.0 119.035896 4571.0 120.035011 6543.0 120.044273 134555.0 131.974152 7510.0 132.044296 1778242.0 132.067825 193846.0 133.048737 73475.0 133.075851 1843854.0 134.079636 75429.0 136.462616 6659.0 137.047028 4269.0 141.958542 7350.0 144.067993 218950.0 145.039597 310820.0 145.075851 1348637.0 145.46759 17623.0 146.023804 14317.0 146.042755 14285.0 146.07933 67477.0 147.055191 19888.0 149.941544 4333.0 149.955795 13099.0 150.054764 556494.0 151.058441 25160.0 158.047409 19759.0 158.961258 3854.0 159.968765 4597.0 160.086685 33193.0 162.001068 15528.0 162.102356 3355244.0 163.049774 71252.0 163.105927 163309.0 167.949493 4358.0 172.086792 17682.0 178.019363 245071.0 179.026932 123580.0 181.557434 24732.0 186.042572 4062.0 187.050858 12618.0 188.08107 19285.0 190.123413 3827.0 190.562103 590808.0 191.027023 1178204.0 191.063156 73974.0 192.031097 63486.0 193.043106 16165.0 203.104858 4354.0 217.030029 5861.0 218.037186 6403.0 218.074387 4324.0 219.021896 2915284.0 220.025177 168405.0 234.068741 4434.0 236.057709 5663.0 236.084824 157878.0 237.087479 4969.0 340.36972 3908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108162 PEPMASS=378.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c25-17(20-10-9-16-21-14-7-3-4-8-15(14)22-16)11-27-19-23-13-6-2-1-5-12(13)18(26)24-19/h1-8H,9-11H2,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=SDVKWLHBCPEBEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108162 SCANS=5728 51.94376 3270.0 53.97332 3580.0 54.396881 2738.0 82.394699 3562.0 117.045418 4998.0 131.061752 4320.0 142.185654 3763.0 143.061188 81467.0 145.040085 22694.0 160.051376 2270144.0 160.08609 135169.0 161.03537 31309.0 162.798523 3672.0 177.01207 42978.0 186.067123 4356.0 189.012466 18657.0 191.028152 107800.0 200.046982 17091.0 217.007355 107927.0 234.034653 20581.0 304.12027 2215559.0 315.824615 3769.0 344.115112 5018.0 378.102966 2016055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108163 PEPMASS=426.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1C(F)(F)F INCHI=InChI=1S/C20H18F3NO6/c1-9(2)28-19(27)15-14(11-5-3-4-6-12(11)20(21,22)23)17-16(30-18(15)24)13(26)7-10(8-25)29-17/h3-7,9,14,25H,8,24H2,1-2H3 INCHIAUX=JRTIAKFTPBQKSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108163 SCANS=5729 55.018169 6666.0 67.018097 31549.0 69.756149 3127.0 83.012703 22062.0 101.022942 4436.0 104.282982 4609.0 111.143547 2925.0 113.02314 4899.0 124.015053 22037.0 125.329903 3035.0 129.899948 2968.0 139.034851 15599.0 143.034546 4717.0 159.041229 17176.0 167.029831 14230.0 173.022583 3195.0 183.042984 16801.0 184.051529 22471.0 195.025497 35512.0 197.056992 6142.0 198.034241 4144.0 199.056381 4320.0 203.049988 6715.0 205.045731 12819.0 206.057434 3523.0 210.053741 6643.0 211.036789 3834.0 224.051102 5732.0 225.051575 35140.0 227.005936 3279.0 230.057358 146864.0 231.043823 8094.0 233.040695 42943.0 235.035217 4888.0 236.047562 4162.0 251.052094 33704.0 252.039246 3625.0 252.066238 5415.0 253.018829 6276.0 253.046722 135042.0 254.058487 18449.0 259.039398 117807.0 260.017578 7282.0 260.047638 116378.0 262.049286 7030.0 266.023804 6083.0 268.060394 81655.0 270.055359 4584.0 271.057892 5542.0 275.050018 4406.0 277.048676 6022.0 279.048248 15020.0 280.055115 34645.0 281.042389 29598.0 282.054962 7399.0 292.05719 7981.0 294.020599 23210.0 294.07193 4134.0 295.025177 4177.0 295.057678 56857.0 296.055084 71270.0 298.070648 26268.0 299.052094 1098211.0 299.998962 6072.0 300.061829 163197.0 303.04715 5092.0 306.038208 15283.0 317.047668 13459.0 320.050293 10548.0 321.036835 7398.0 322.068451 36347.0 323.051544 4131.0 324.050323 7303.0 326.044189 26409.0 330.040771 3344.0 336.047516 53809.0 337.05481 80342.0 338.062805 18508.0 339.045441 62473.0 340.078796 279703.0 344.055573 30749.0 346.051361 42730.0 348.047791 22372.0 349.031952 4893.0 364.062714 20292.0 365.050171 273698.0 366.0578 1513764.0 367.04422 23692.0 381.093567 5601.0 383.060394 314521.0 384.068237 467599.0 403.124908 7468.0 426.115234 4537588.0 448.141907 4792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108164 PEPMASS=448.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1C(F)(F)F INCHI=InChI=1S/C20H18F3NO6/c1-9(2)28-19(27)15-14(11-5-3-4-6-12(11)20(21,22)23)17-16(30-18(15)24)13(26)7-10(8-25)29-17/h3-7,9,14,25H,8,24H2,1-2H3 INCHIAUX=JRTIAKFTPBQKSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108164 SCANS=5730 54.517059 2421.0 63.808651 3186.0 66.743134 3247.0 73.955177 3559.0 91.301514 2410.0 92.378143 3050.0 100.939873 2614.0 104.288422 3281.0 117.070297 3475.0 193.124374 2786.0 202.542221 2352.0 279.625336 2885.0 294.098572 2813.0 321.034912 6339.0 387.983032 5470.0 388.039795 158876.0 406.051819 21885.0 407.03476 21543.0 414.338745 3199.0 425.048218 4224.0 448.097321 1203184.0 466.108643 51007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108165 PEPMASS=424.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1C(F)(F)F INCHI=InChI=1S/C20H18F3NO6/c1-9(2)28-19(27)15-14(11-5-3-4-6-12(11)20(21,22)23)17-16(30-18(15)24)13(26)7-10(8-25)29-17/h3-7,9,14,25H,8,24H2,1-2H3 INCHIAUX=JRTIAKFTPBQKSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108165 SCANS=5731 65.998192 201894.0 84.008926 3272.0 84.990379 3815.0 101.504066 2346.0 110.070953 2572.0 118.67543 3055.0 126.055992 691890.0 141.019394 64681.0 148.16777 2395.0 220.672134 2944.0 274.48526 2413.0 311.028137 2545.0 329.636566 3533.0 424.039185 2758.0 424.099243 19403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108166 PEPMASS=657.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108166 SCANS=5732 53.039268 6411.0 61.02877 59329.0 73.221413 4861.0 81.033783 301008.0 82.392616 5807.0 85.028267 6841.0 97.028488 321890.0 99.044159 13061.0 109.028488 5322375.0 111.675423 5042.0 123.044258 30707.0 127.039001 1550385.0 139.039108 346367.0 139.049026 8795.0 141.055176 6419.0 149.022995 29545.0 152.010757 9289.0 153.017349 6527.0 169.049545 2586565.0 170.020981 22490.0 179.034973 6138.0 185.413391 5414.0 211.060089 413006.0 229.088028 61166.0 253.049454 26768.0 257.081238 21951.0 269.0448 6084.0 270.05191 127445.0 271.080872 809488.0 283.825409 12619.0 284.066956 11716.0 285.07547 21148824.0 327.085846 3788998.0 331.101715 1390309.0 375.086456 10003.0 387.066437 43006.0 615.169983 3377565.0 657.180786 340112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108167 PEPMASS=679.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108167 SCANS=5733 53.792969 5595.0 57.307739 5288.0 65.736008 5310.0 70.140518 6277.0 81.033791 99896.0 83.010399 6380.0 97.028427 61513.0 105.786201 6860.0 109.028374 711908.0 118.411133 11939.0 118.419182 7916.0 125.020317 12490.0 127.038887 227444.0 139.039093 42504.0 149.020691 11939.0 169.034256 10486.0 169.049423 221540.0 191.013641 7028.0 191.031281 123432.0 209.130997 6828.0 211.059662 81147.0 233.017563 9331.0 233.041702 131108.0 251.052216 708240.0 285.075073 83227.0 293.0625 491253.0 303.3685 6247.0 306.050323 26918.0 307.057037 488327.0 313.071869 13578.0 334.045685 11757.0 337.06781 8635.0 347.090149 25883.0 347.380463 7418.0 349.067566 15096057.0 350.767578 9460.0 351.085541 12926.0 353.083313 1718316.0 365.102173 8954.0 367.077576 39268.0 375.085999 53507.0 390.093323 68835.0 393.0961 47412.0 402.711273 7839.0 457.089386 11964.0 475.098816 23333.0 517.108643 27635.0 559.115906 6543.0 577.128906 83745.0 619.140503 511947.0 637.151611 940372.0 650.460022 7975.0 664.142212 32363.0 674.594727 12067.0 679.162537 32386034.0 683.783508 10053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108168 PEPMASS=679.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108168 SCANS=5734 50.461079 4382.0 67.492661 5022.0 70.385262 4086.0 81.033623 40704.0 83.010292 4605.0 94.128754 4412.0 97.028084 20558.0 109.028313 256850.0 113.386269 4532.0 125.020203 4768.0 127.03875 78473.0 139.038086 19501.0 142.366394 4606.0 151.992508 4722.0 169.049179 90961.0 187.805481 4327.0 191.031662 54904.0 211.06015 27812.0 218.131073 5109.0 229.073502 4803.0 233.042023 45164.0 251.052277 211246.0 285.074219 33913.0 293.062469 158666.0 307.056732 159356.0 319.091125 5084.0 347.090973 5001.0 349.067657 5371434.0 353.083435 593015.0 353.156219 7168.0 367.079132 8175.0 375.087433 9704.0 390.093964 27669.0 393.093628 19079.0 435.108368 4816.0 517.112061 6561.0 577.131897 23337.0 619.140869 164411.0 637.151794 330512.0 664.140442 8080.0 679.162598 11228480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108169 PEPMASS=657.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108169 SCANS=5735 52.867901 4712.0 53.039131 10160.0 57.443119 4730.0 61.028858 50032.0 69.406921 5103.0 75.491783 4894.0 81.033691 316318.0 81.039261 10638.0 97.028358 284998.0 99.044006 12167.0 104.264343 6238.0 109.028374 5457384.0 123.043938 25813.0 127.038857 1469060.0 139.03894 342266.0 149.023376 29974.0 152.01059 24152.0 153.017532 19416.0 158.561844 6086.0 160.117249 5535.0 160.188248 6863.0 169.049377 2751445.0 170.020508 12472.0 187.05864 6949.0 211.05983 410369.0 229.087784 57856.0 253.04837 30557.0 257.080078 23715.0 269.045685 10695.0 270.050903 124432.0 271.08075 783642.0 283.837799 30518.0 284.067932 12746.0 285.075287 21889996.0 286.322571 36716.0 327.085602 3811432.0 331.101593 1350276.0 387.067596 39943.0 615.1698 3321756.0 657.18103 359476.0 657.309509 8523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108170 PEPMASS=701.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108170 SCANS=5736 51.868462 2757.0 55.321491 2727.0 57.728809 2767.0 69.014221 3031.0 92.385811 3784.0 92.392403 2887.0 104.298103 3633.0 112.985687 4471.0 122.077812 3858.0 136.224167 2881.0 182.264145 3584.0 195.816162 3513.0 283.061981 17852.0 321.422607 3233.0 355.928284 2976.0 508.34433 3103.0 613.153809 17213.0 701.151001 5839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108171 PEPMASS=701.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108171 SCANS=5737 66.740913 2711.0 72.988571 2941.0 84.96933 2721.0 92.377899 3345.0 112.985229 11592.0 180.902557 3174.0 221.93541 2889.0 237.048264 3116.0 283.060425 5555.0 613.155396 5349.0 662.546204 3114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108172 PEPMASS=691.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108172 SCANS=5738 51.662731 2914.0 56.480129 2804.0 73.958138 3112.0 81.883347 2884.0 82.402893 3217.0 91.191643 2797.0 99.530083 2854.0 112.985764 3284.0 129.009354 3199.0 339.6716 3280.0 397.893402 3558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108173 PEPMASS=375.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3 INCHIAUX=BYLCNWQEOASNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108173 SCANS=5739 66.092308 20080.0 68.611237 22707.0 85.647751 22695.0 91.048271 47580.0 91.054314 1086613.0 105.033836 192069.0 107.049072 1143396.0 115.292641 21799.0 121.028191 110948.0 121.064728 31128.0 123.043968 108574.0 125.283546 28002.0 137.023071 479633.0 137.05957 52177.0 143.374695 22809.0 143.951706 21730.0 149.023285 122866.0 151.037827 28298.0 153.069931 131071.0 163.038895 162297.0 165.054382 398914.0 165.069931 97200.0 167.085068 35074.0 169.064896 25370.0 177.705597 25404.0 181.064407 738135.0 182.071976 33482.0 183.080231 497177.0 185.094376 29269.0 185.416367 26693.0 193.064819 443871.0 194.072113 51905.0 195.080185 140010.0 197.05957 117041.0 199.075363 367361.0 207.08017 48587.0 208.928253 37288.0 208.947433 43019.0 209.058868 278992.0 210.067123 101015.0 211.07486 159746.0 213.090698 3364810.0 221.059082 48608.0 223.075241 120132.0 224.082199 31461.0 225.053253 31853.0 225.091034 473029.0 226.061035 38720.0 227.069519 143038.0 231.080292 29431.0 237.054535 214659.0 237.089325 53959.0 238.096954 25897.0 239.087341 46516.0 241.084564 378763.0 244.088623 59185.0 245.095932 139860.0 249.054367 129996.0 251.069931 139057.0 253.082458 211803.0 255.082367 229062.0 256.088379 185317.0 257.093658 163019.0 259.110229 117067.0 261.089172 26312.0 265.049561 135898.0 268.088409 151113.0 269.096497 238456.0 270.101776 44241.0 271.075409 285115.0 271.111694 143246.0 272.082489 156784.0 273.091095 520187.0 275.107483 47925.0 277.121948 134396.0 281.094574 32083.0 283.061676 247114.0 284.082947 510324.0 285.090942 579816.0 286.066986 35470.0 286.096771 195544.0 287.070282 117111.0 287.106659 416745.0 288.114258 121354.0 289.086029 196084.0 289.122742 94420.0 291.100861 42325.0 297.091766 261780.0 298.097534 167381.0 299.069977 326351.0 299.106598 163299.0 300.07724 425497.0 300.114807 718900.0 301.085663 620117.0 301.121887 59057.0 303.100311 97028.0 304.110107 266922.0 313.084503 528693.0 314.093079 5037141.0 315.06424 64617.0 315.101074 562934.0 316.108734 5580404.0 317.079956 614461.0 319.132263 7168423.0 325.085449 160531.0 327.064758 254948.0 327.100342 30801.0 328.072205 375805.0 329.079407 236903.0 331.096405 366398.0 332.103638 7088325.0 341.080231 674993.0 342.086304 438578.0 343.095551 1829916.0 344.063232 36071.0 344.10379 417425.0 345.073547 321728.0 345.115845 43601.0 347.127747 1323165.0 359.053131 31830.0 359.090424 1615424.0 360.098602 3203250.0 373.256012 33738.0 375.12204 118790360.0 376.999908 48733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108174 PEPMASS=373.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3 INCHIAUX=BYLCNWQEOASNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108174 SCANS=5740 52.99231 14874.0 68.921471 10878.0 87.251633 11040.0 89.405312 16974.0 89.494537 11178.0 91.372513 14170.0 92.39135 15830.0 104.302528 14203.0 128.443542 10334.0 174.95665 50566.0 266.022003 25743.0 271.076813 12848.0 287.073151 18986.0 299.07431 12941.0 300.080872 52607.0 304.914032 43545.0 315.066467 3462606.0 328.073822 227782.0 329.082001 2512833.0 330.087372 78207.0 341.081879 201284.0 342.051788 11689.0 343.061401 19723258.0 344.725281 11030.0 357.076935 4908634.0 358.084869 7365476.0 371.234192 54063.0 373.108154 60317776.0 374.995026 49378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108175 PEPMASS=397.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3 INCHIAUX=BYLCNWQEOASNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108175 SCANS=5741 54.43924 2486.0 60.293949 2379.0 60.54451 2450.0 73.960472 2893.0 82.405739 2555.0 92.384903 3004.0 129.678085 2879.0 138.098511 2878.0 161.46904 2939.0 301.189362 2864.0 301.23877 3458.0 312.506989 2527.0 382.083649 3508.0 397.104218 2262344.0 415.113373 40322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108176 PEPMASS=747.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3 INCHIAUX=BYLCNWQEOASNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108176 SCANS=5742 56.117432 3290.0 92.391907 4592.0 101.469238 3231.0 104.301964 5131.0 115.080467 3404.0 118.669746 3408.0 140.734375 3146.0 175.057388 3214.0 315.069092 4002.0 329.083038 13193.0 342.470215 3375.0 343.014771 6903.0 343.060699 100928.0 357.075409 22149.0 358.085297 79119.0 373.108215 720824.0 374.306091 4069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108177 PEPMASS=373.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3 INCHIAUX=BYLCNWQEOASNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108177 SCANS=5743 52.893848 2334.0 54.219681 2186.0 56.066441 2219.0 56.228909 2146.0 57.48082 2220.0 76.877342 2255.0 81.49527 2718.0 97.775093 2397.0 146.961029 16819.0 174.955994 72122.0 185.40625 2710.0 196.939697 2379.0 289.628082 2738.0 304.914276 107299.0 305.179291 49512.0 315.06662 16647.0 329.080109 19752.0 343.013123 4427.0 343.061066 161996.0 357.076935 39142.0 358.0849 90920.0 373.108276 627358.0 430.935486 2416.0 740.610962 2502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108178 PEPMASS=368.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxyquinazolin-2-ylthio)-1-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin -4-yl))ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)N(C(=O)CSc1nc(O)c3ccccc3n1)CCO2 INCHI=InChI=1S/C19H17N3O3S/c1-12-6-7-16-15(10-12)22(8-9-25-16)17(23)11-26-19-20-14-5-3-2-4-13(14)18(24)21-19/h2-7,10H,8-9,11H2,1H3,(H,20,21,24) INCHIAUX=FXMQMKLMUBWARF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108178 SCANS=5744 56.126129 2774.0 72.719231 3595.0 75.401047 2815.0 92.360138 3652.0 122.05986 7069.0 132.044266 499805.0 132.080429 39676.0 145.040131 3388.0 147.067795 4302.0 150.054855 84070.0 150.091202 869544.0 150.12735 22109.0 162.090927 22572.0 175.062363 19546.0 190.085739 33278.0 191.027054 421038.0 219.021973 4101079.0 223.474319 3213.0 271.022614 3210.0 291.513885 3373.0 368.10495 268665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108179 PEPMASS=366.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxyquinazolin-2-ylthio)-1-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin -4-yl))ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)N(C(=O)CSc1nc(O)c3ccccc3n1)CCO2 INCHI=InChI=1S/C19H17N3O3S/c1-12-6-7-16-15(10-12)22(8-9-25-16)17(23)11-26-19-20-14-5-3-2-4-13(14)18(24)21-19/h2-7,10H,8-9,11H2,1H3,(H,20,21,24) INCHIAUX=FXMQMKLMUBWARF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108179 SCANS=5745 53.559799 2681.0 66.739517 3160.0 73.950867 3498.0 77.027573 2987.0 82.396301 3380.0 84.251022 2649.0 87.925117 4681.0 103.920853 3016.0 120.916367 2655.0 132.046005 3392.0 145.040848 71861.0 148.076935 75839.0 174.956848 10702.0 177.01329 12169.0 179.936661 3900.0 189.013107 325502.0 190.020905 69289.0 191.028458 13741.0 201.661575 2735.0 216.073593 3095.0 217.008057 2262629.0 221.10849 2837.0 235.928116 4093.0 253.565018 2713.0 292.112274 3016.0 292.146881 26312.0 297.900482 15153.0 366.091431 493196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108180 PEPMASS=390.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxyquinazolin-2-ylthio)-1-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin -4-yl))ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)N(C(=O)CSc1nc(O)c3ccccc3n1)CCO2 INCHI=InChI=1S/C19H17N3O3S/c1-12-6-7-16-15(10-12)22(8-9-25-16)17(23)11-26-19-20-14-5-3-2-4-13(14)18(24)21-19/h2-7,10H,8-9,11H2,1H3,(H,20,21,24) INCHIAUX=FXMQMKLMUBWARF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108180 SCANS=5746 51.690331 2728.0 54.71656 3176.0 86.241333 3112.0 112.954407 3451.0 132.858521 3176.0 140.651321 2956.0 167.021591 6021.0 208.991013 7160.0 213.009018 80301.0 219.022064 5402.0 241.003754 339082.0 389.083771 3789.0 390.087555 6542640.0 392.090057 3303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108181 PEPMASS=135.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylpurine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=SYMHUEFSSMBHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108181 SCANS=5747 65.580933 22703.0 65.668793 22288.0 66.030479 22466.0 66.740829 24442.0 67.029556 340617.0 74.346207 21252.0 79.350243 20048.0 81.045029 84820.0 86.001747 22329.0 86.381073 21489.0 92.373932 27099.0 94.034019 33557.0 94.040169 670628.0 108.055687 1012846.0 118.039909 584611.0 134.059509 36993.0 134.65892 150862.0 135.066666 104887448.0 135.475662 136051.0 136.050171 274551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108182 PEPMASS=133.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Methylpurine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=SYMHUEFSSMBHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108182 SCANS=5748 52.52179 2339.0 59.632801 2637.0 65.014107 63830.0 66.009361 5085.0 66.743973 2634.0 68.024933 2678.0 75.50219 3116.0 84.848412 2750.0 92.025337 127972.0 100.672592 2891.0 106.041161 23891.0 115.920731 130791.0 117.020889 12516.0 125.029633 2847.0 132.043533 5974.0 132.649902 5103.0 132.867889 13151.0 132.923462 4735.0 133.052078 10723994.0 133.45575 3902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108183 PEPMASS=157.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylpurine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=SYMHUEFSSMBHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108183 SCANS=5749 50.466091 1957.0 53.93969 25914.0 56.965439 2720.0 66.741386 2823.0 70.94236 2024.0 74.938187 11185.0 79.021782 10688.0 86.973503 10052.0 87.944733 2023.0 88.952797 4180.0 90.228302 2368.0 92.376579 2691.0 92.948601 3244.0 97.99173 1899.0 105.955566 11005.0 115.964317 58259.0 123.966217 8111.0 126.955544 41168.0 133.949814 26105.0 133.97438 21107.0 144.965729 21006.0 151.960617 15884.0 155.975037 15793.0 156.977966 2703.0 157.048569 58688.0 291.326599 2217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108184 PEPMASS=404.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[({[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]amino}thioxomethyl)ami no]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(S)=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11+ INCHIAUX=GMGLAYQWZCOBKG-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108184 SCANS=5750 50.183601 3726.0 65.038933 23370.0 67.054649 6332.0 67.557266 4218.0 68.026009 4260.0 69.033997 8738.0 73.956734 4577.0 75.044197 20774.0 79.054489 122174.0 81.033607 40691.0 81.070137 84936.0 83.04921 22759.0 85.028526 9276.0 91.054291 22491.0 92.026001 4366.0 92.049393 6863.0 93.057426 170458.0 94.041771 15771.0 95.049217 7136.0 96.056938 34406.0 97.028214 8762.0 98.036148 6838.0 99.043793 4370.0 104.287712 4397.0 106.065247 14821.0 107.049004 23970.0 107.072662 5092.0 108.056641 22040.0 108.080673 114162.0 109.027893 4518.0 109.05735 6856.0 109.064819 123382.0 111.043877 6105.0 111.080322 42289.0 113.023453 69954.0 113.05928 26695.0 119.072899 5461.0 120.044319 956247.0 120.080818 36600.0 120.270531 4610.0 122.035957 68578.0 122.05954 34716.0 123.043617 5299.0 124.041473 5509.0 124.051826 145758.0 125.023468 5108.0 125.059723 9065.0 127.039009 5657.0 128.046646 127833.0 133.05246 4636.0 133.063217 24281.0 134.059982 88786.0 135.025543 4842.0 135.043716 6679.0 135.067688 16428.0 136.075485 45089.0 137.022995 8650.0 137.047272 8127.0 137.059845 8496.0 138.0672 27011.0 139.039291 6492.0 139.075226 301420.0 140.046967 5593.0 141.018158 124573.0 141.054489 9646.0 143.070358 34029.0 145.039673 9000.0 147.054871 8152.0 148.039017 55282.0 148.075424 66974.0 148.087433 6509.0 149.083435 15698.0 150.024704 16136.0 150.054749 125683.0 151.04071 5300.0 151.0625 17770.0 152.049118 331707.0 152.070419 2691079.0 153.054504 8654.0 154.062286 216819.0 155.033646 8080.0 156.041504 249700.0 159.054382 4404.0 160.050369 7014.0 161.046692 16480.0 162.013245 5887.0 162.054901 42351.0 163.049469 5710.0 163.063217 20442.0 164.037689 24464.0 164.070435 352391.0 166.049271 8993.0 166.085907 53759.0 167.056976 10924.0 167.07045 78101.0 168.078003 8644.0 169.085709 202899.0 170.057617 5722.0 171.064667 7770.0 176.05751 17061.0 176.071915 7254.0 177.012253 21398.0 177.065598 35817.0 178.048935 14349.0 179.026291 9714.0 179.056824 61845.0 180.065323 566460.0 181.071609 84067.0 181.086685 19023.0 185.080841 75606.0 191.027466 34028.0 192.035934 49277.0 192.076782 27860.0 193.073029 21757.0 194.027588 58432.0 194.081039 1799832.0 195.088837 3993670.0 196.096725 1745117.0 199.041763 5883.0 202.019394 5654.0 205.006683 21196.0 205.060547 49529.0 207.02182 181328.0 209.037827 96406.0 211.031036 14139.0 211.054123 58321.0 211.107407 530131.0 213.057755 438155.0 219.02211 25958.0 220.029694 285458.0 221.037689 7939.0 222.045624 9056.0 223.016647 113043.0 226.052444 85216.0 228.06813 16950.0 236.048157 17883.0 237.031631 35813.0 238.040161 80081.0 253.063721 4695441.0 307.092621 9787.0 324.098297 5513.0 330.131226 8315.0 338.111267 5877.0 340.09137 8962.0 342.131287 20635.0 343.128204 45918.0 354.105469 5055.0 358.069702 6703.0 370.139435 80271.0 372.09903 26166.0 402.031403 5685.0 404.126709 8594721.0 406.237457 4341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108185 PEPMASS=402.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[({[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]amino}thioxomethyl)ami no]benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(S)=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11+ INCHIAUX=GMGLAYQWZCOBKG-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108185 SCANS=5751 50.105949 3258.0 57.975288 321402.0 61.987751 15798.0 63.96212 13858.0 69.53257 3289.0 72.986389 4153.0 73.968033 3717.0 91.042358 7392.0 92.396057 4443.0 97.375816 3767.0 101.593307 3575.0 103.326759 3612.0 112.094788 3190.0 119.025017 13467.0 129.97583 35397.0 135.032593 306136.0 147.019989 23196.0 148.026825 4705.0 149.035446 13329.0 150.056015 4151029.0 151.03952 29210.0 164.022263 15778.0 166.063599 56203.0 168.042618 4910.0 175.051193 654120.0 178.038406 15413.0 179.046082 338818.0 188.505157 3482.0 193.06163 183560.0 194.06958 1922557.0 197.962753 6315.0 198.052872 39630.0 209.09317 2906938.0 211.29718 4546.0 253.082993 60962.0 343.12854 26563.0 372.049713 27846.0 374.108673 16487.0 387.075928 17500.0 402.113251 3379306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108186 PEPMASS=426.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[({[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]amino}thioxomethyl)ami no]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(S)=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11+ INCHIAUX=GMGLAYQWZCOBKG-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108186 SCANS=5752 60.11132 2336.0 62.643559 3236.0 66.744217 3159.0 73.629387 2548.0 75.290588 2534.0 82.397491 2834.0 129.767838 2517.0 136.212753 2531.0 174.052383 177829.0 215.078476 5352.0 216.063171 16008.0 275.045563 116340.0 299.465454 2864.0 316.071503 5158.0 384.467316 2811.0 420.155121 3301.0 426.10849 574376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108187 PEPMASS=805.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[({[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]amino}thioxomethyl)ami no]benzoate CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(S)=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11+ INCHIAUX=GMGLAYQWZCOBKG-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108187 SCANS=5753 57.975399 6692.0 66.750282 3319.0 71.375099 2924.0 74.360092 3125.0 82.408333 3137.0 96.15361 3292.0 104.298668 4694.0 111.134041 3150.0 112.986183 3008.0 114.949188 2973.0 135.032532 7812.0 136.227875 5564.0 139.795914 3514.0 150.056137 108730.0 175.051605 17670.0 179.046509 6245.0 194.069641 51207.0 208.910156 4899.0 208.928696 7107.0 209.093658 64831.0 225.018143 3340.0 225.298996 4043.0 271.275726 3439.0 334.082886 3657.0 402.113159 326586.0 432.624481 3636.0 786.864441 4064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108188 PEPMASS=348.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cc(F)ccc1F INCHI=InChI=1S/C16H11F2N3O2S/c17-9-5-6-11(18)13(7-9)19-14(22)8-24-16-20-12-4-2-1-3-10(12)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=ATFAJFKXOLFLQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108188 SCANS=5754 51.575089 2715.0 54.23037 2517.0 55.160381 2790.0 57.873798 2686.0 74.518944 2989.0 78.585449 2666.0 82.39032 3663.0 86.292526 3009.0 115.222382 2975.0 132.044418 917380.0 137.365128 3452.0 140.387848 2933.0 142.046555 45167.0 145.040283 4202.0 150.054977 174131.0 179.026031 3093.0 191.027267 550899.0 219.022186 4128046.0 219.862274 3426.0 348.060822 602531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108189 PEPMASS=346.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cc(F)ccc1F INCHI=InChI=1S/C16H11F2N3O2S/c17-9-5-6-11(18)13(7-9)19-14(22)8-24-16-20-12-4-2-1-3-10(12)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=ATFAJFKXOLFLQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108189 SCANS=5755 53.86311 3069.0 57.975079 17711.0 58.90012 3038.0 61.822319 2687.0 61.98774 6079.0 63.17057 2662.0 80.32238 2997.0 92.377327 3326.0 92.471313 2506.0 95.927818 2415.0 101.430557 2797.0 104.284157 3022.0 105.921402 2835.0 118.651108 3624.0 128.031586 91821.0 145.040375 51632.0 161.035095 17094.0 177.012466 169464.0 181.612946 3136.0 185.384369 3282.0 189.012543 113037.0 191.028198 131905.0 217.007431 891877.0 252.057648 581355.0 272.064056 1986442.0 281.984833 19934.0 346.046478 340119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108190 PEPMASS=370.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cc(F)ccc1F INCHI=InChI=1S/C16H11F2N3O2S/c17-9-5-6-11(18)13(7-9)19-14(22)8-24-16-20-12-4-2-1-3-10(12)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=ATFAJFKXOLFLQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108190 SCANS=5756 59.333271 2736.0 62.492241 2523.0 62.9687 2769.0 64.011597 2668.0 91.054237 5663.0 104.272163 2821.0 115.115913 3479.0 122.188957 2969.0 132.043716 12108.0 136.111603 6274.0 144.644562 2923.0 167.021362 3790.0 169.035995 5853.0 191.026688 15711.0 196.540314 12595.0 205.544647 5845.0 215.023773 6511.0 219.021973 85304.0 220.022034 4294.0 241.003708 37593.0 249.000183 16780.0 267.010986 31740.0 292.990662 5622.0 296.059998 3747.0 302.513947 6437.0 370.041962 6105161.0 370.568329 66082.0 392.070862 3818.0 404.016693 12976.0 410.080933 12673.0 411.065613 4488.0 526.232178 3420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108191 PEPMASS=312.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{5-[(cyclopropylamino)sulfonyl]-2-methoxyphenyl}prop-2-enoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cc(S(=O)(=O)NC2CC2)ccc1OC INCHI=InChI=1S/C14H17NO5S/c1-19-13-7-6-12(21(17,18)15-11-4-5-11)9-10(13)3-8-14(16)20-2/h3,6-9,11,15H,4-5H2,1-2H3/b8-3+ INCHIAUX=GNJJGWWCQOQWCZ-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108191 SCANS=5757 53.10154 2528.0 56.049911 182766.0 57.0578 3426.0 60.53949 2920.0 79.054192 3008.0 88.161308 2857.0 91.054314 5079.0 94.935997 2477.0 95.645073 2798.0 103.054039 7229.0 105.069939 29951.0 106.00322 2619.0 115.054512 4229.0 131.048843 63731.0 132.056686 20766.0 133.028687 3487.0 133.064819 7135.0 135.044312 3511.0 144.020599 17163.0 146.036179 17107.0 148.051682 75198.0 149.059158 11860.0 151.075089 4467.0 159.043823 117261.0 160.05246 6231.0 161.059555 1300585.0 163.039017 4843.0 163.074997 59574.0 167.015717 3282.0 171.079224 3053.0 173.059082 3222.0 174.090439 3460.0 175.039505 3341.0 176.046631 222935.0 177.054276 3673.0 179.016098 37643.0 179.070099 103934.0 187.050003 6667.0 191.069977 451528.0 192.041321 186659.0 195.012131 5745.0 198.091339 3923.0 207.011703 29454.0 207.064926 268981.0 208.018829 5075.0 209.080414 5672.0 219.05127 4126.0 219.075851 121431.0 225.021271 13493.0 239.036804 64272.0 241.015991 561394.0 249.152466 2860.0 255.031662 892295.0 262.052979 4854.0 270.078857 92062.0 273.042145 879653.0 280.063232 1207348.0 288.927734 15526.0 312.089233 160273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108192 PEPMASS=334.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{5-[(cyclopropylamino)sulfonyl]-2-methoxyphenyl}prop-2-enoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cc(S(=O)(=O)NC2CC2)ccc1OC INCHI=InChI=1S/C14H17NO5S/c1-19-13-7-6-12(21(17,18)15-11-4-5-11)9-10(13)3-8-14(16)20-2/h3,6-9,11,15H,4-5H2,1-2H3/b8-3+ INCHIAUX=GNJJGWWCQOQWCZ-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108192 SCANS=5758 56.282909 2380.0 63.68763 2741.0 71.405167 2405.0 92.374359 3288.0 92.380348 3357.0 103.602509 2552.0 192.942856 2688.0 211.373093 4052.0 214.060394 2791.0 329.114441 3130.0 334.071198 4349910.0 352.080261 5726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108193 PEPMASS=310.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{5-[(cyclopropylamino)sulfonyl]-2-methoxyphenyl}prop-2-enoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cc(S(=O)(=O)NC2CC2)ccc1OC INCHI=InChI=1S/C14H17NO5S/c1-19-13-7-6-12(21(17,18)15-11-4-5-11)9-10(13)3-8-14(16)20-2/h3,6-9,11,15H,4-5H2,1-2H3/b8-3+ INCHIAUX=GNJJGWWCQOQWCZ-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108193 SCANS=5759 54.104382 2130.0 63.961891 5352.0 64.969963 11945.0 79.957169 12998.0 84.375557 2312.0 92.38443 2527.0 108.949257 2104.0 130.084 2285.0 134.135849 2214.0 137.876572 2198.0 159.0457 4567.0 177.055862 9294.0 179.034973 10092.0 191.07132 11096.0 192.043167 5007.0 199.063782 3073.0 203.071915 15427.0 205.052628 2333.0 214.088089 4455.0 230.082642 11360.0 231.089554 24356.0 235.030182 8687.0 236.039612 3189.0 236.481506 2867.0 250.055313 2578.0 255.032806 30642.0 278.04837 10123.0 292.843658 2506.0 298.015381 2789.0 307.73642 2604.0 309.882538 20282.0 310.075714 435934.0 395.808502 2337.0 409.96106 2322.0 496.926178 2269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108194 PEPMASS=374.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-({4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}methyl)benzenecarbonitri le CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccccc4C#N)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H23N3O2/c1-17-6-7-21-20(13-23(27)28-22(21)12-17)16-26-10-8-25(9-11-26)15-19-5-3-2-4-18(19)14-24/h2-7,12-13H,8-11,15-16H2,1H3 INCHIAUX=LCTQCQGYPSEPAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108194 SCANS=5760 56.049831 18041.0 57.05764 3112.0 58.06559 7435.0 59.22316 2960.0 62.668049 3019.0 68.049759 5390.0 70.065277 6423.0 71.060562 5894.0 71.073143 4580.0 79.04586 2641.0 80.652412 2773.0 83.060593 75756.0 84.06839 109261.0 84.318024 2884.0 85.076233 38210.0 87.379402 2690.0 91.554077 2916.0 97.076042 426981.0 98.083794 51306.0 104.277512 3182.0 116.04937 63135.0 118.064537 27640.0 119.153374 3247.0 131.084946 4260.0 132.06813 4804.0 133.075912 22884.0 134.059723 6473.0 141.49855 2942.0 144.06839 47492.0 144.080154 5854.0 145.064682 168232.0 145.075592 9774.0 147.080154 11496.0 156.068207 43543.0 157.076187 18343.0 158.083176 5833.0 159.091614 265160.0 161.059845 30666.0 163.099152 72739.0 171.091324 15657.0 172.051788 3520.0 173.059921 27877.0 173.107162 6463.0 174.067093 19526.0 175.075928 21503.0 183.091614 16450.0 184.527496 3247.0 188.106628 21171.0 198.103378 23256.0 199.109528 27677.0 200.11853 30367.0 201.077637 3006.0 201.125687 4588.0 202.085907 13072.0 202.133942 5720.0 203.094177 38859.0 213.12355 9840.0 214.086075 18379.0 216.1017 430009.0 228.102341 5242.0 229.134247 5773.0 230.117294 6524.0 242.116531 5519.0 257.128387 12909.0 258.135803 173236.0 284.49118 3315.0 346.190094 26525.0 357.160034 4798.0 374.185638 4106614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108195 PEPMASS=396.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-({4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}methyl)benzenecarbonitri le CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccccc4C#N)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H23N3O2/c1-17-6-7-21-20(13-23(27)28-22(21)12-17)16-26-10-8-25(9-11-26)15-19-5-3-2-4-18(19)14-24/h2-7,12-13H,8-11,15-16H2,1H3 INCHIAUX=LCTQCQGYPSEPAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108195 SCANS=5761 58.770821 3071.0 113.879784 2854.0 136.204697 3038.0 174.343155 3123.0 194.001389 2554.0 246.682861 2882.0 364.577393 2939.0 396.167816 3866318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108196 PEPMASS=451.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}aceta mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C26H24F2N2O3/c1-17-21(11-12-29-26(31)16-33-25-10-7-19(27)13-23(25)28)22-14-20(8-9-24(22)30-17)32-15-18-5-3-2-4-6-18/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,29,31) INCHIAUX=KPZCSKLFVKISKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108196 SCANS=5762 50.032471 3538.0 64.634216 3525.0 65.038879 19151.0 71.109802 3760.0 77.7845 3685.0 83.160408 4486.0 85.052277 85699.0 91.054268 2629350.0 103.053757 4533.0 115.054283 6461.0 117.069679 634525.0 122.059517 8381.0 122.466438 4453.0 132.080475 5777.0 142.560318 4198.0 143.030441 5787.0 145.064255 7609.0 145.088577 40993.0 146.059631 27694.0 147.066803 3956.0 148.075272 48073.0 159.067337 6016.0 160.075363 664151.0 162.090179 5549.0 166.065735 16039.0 172.075241 346971.0 173.083206 1906168.0 174.090958 123985.0 186.090973 436778.0 188.09404 9562.0 194.060806 27267.0 202.107193 6016.0 212.093826 5149.0 213.101944 15253.0 214.06691 230818.0 230.105026 4870.0 231.104538 6829.0 234.090195 8393.0 236.104599 5724.0 236.142899 77801.0 238.121887 19284.0 242.098007 5617.0 246.126511 5599.0 248.108398 4074.0 249.11496 56478.0 250.121628 28904.0 251.124924 20821.0 262.121582 22811.0 263.028778 4766.0 263.129547 34150.0 264.137634 9374087.0 265.252472 6255.0 304.157501 31227.0 321.158447 17621.0 341.106079 5320.0 342.115417 6205.0 359.11853 99738.0 360.126984 74980.0 373.134674 117714.0 422.151855 6285.0 423.186127 7582.0 433.171082 373748.0 434.158386 46977.0 448.707428 5995.0 451.18158 7692282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108197 PEPMASS=473.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}aceta mide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C26H24F2N2O3/c1-17-21(11-12-29-26(31)16-33-25-10-7-19(27)13-23(25)28)22-14-20(8-9-24(22)30-17)32-15-18-5-3-2-4-6-18/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,29,31) INCHIAUX=KPZCSKLFVKISKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108197 SCANS=5763 50.620911 3145.0 54.751148 3201.0 56.458809 3224.0 57.465038 3281.0 64.977432 8300.0 67.06292 3525.0 78.678917 3569.0 92.374168 3942.0 118.51162 3738.0 118.648277 4069.0 182.05722 107775.0 188.999756 3573.0 195.063828 5261.0 195.901291 3901.0 200.951126 6999.0 206.387863 3554.0 211.082916 7445.0 212.09407 5708.0 222.032654 52981.0 225.062149 7356.0 233.330917 3869.0 240.08606 49974.0 249.732925 4133.0 253.093872 264860.0 336.921082 4218.0 344.14978 4585.0 362.104034 8143.0 382.108917 3074388.0 470.513 13232.0 473.163605 9295385.0 475.83783 10316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108198 PEPMASS=449.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}aceta mide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C26H24F2N2O3/c1-17-21(11-12-29-26(31)16-33-25-10-7-19(27)13-23(25)28)22-14-20(8-9-24(22)30-17)32-15-18-5-3-2-4-6-18/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,29,31) INCHIAUX=KPZCSKLFVKISKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108198 SCANS=5764 60.156319 2579.0 73.964462 2580.0 82.410896 3976.0 92.205849 3145.0 104.299873 2919.0 110.040733 4399.0 129.015549 574634.0 136.020264 5615.0 138.03566 42037.0 141.588638 3096.0 142.022812 14650.0 144.044571 6440.0 145.052704 5536.0 151.019836 4431.0 157.052719 3109.0 158.060791 192326.0 158.075943 6098.0 159.068863 12575.0 161.047623 2768.0 166.030579 496820.0 171.068329 16080.0 173.047653 22924.0 174.012848 5274.0 174.055908 5367.0 179.038193 10312.0 186.036835 38964.0 188.035095 12982.0 191.058426 3678.0 199.061203 2766.0 208.087387 17079.0 253.163727 2882.0 262.122711 13002.0 280.101074 3697.0 316.979401 4229.0 338.10672 120429.0 358.113342 1362940.0 371.155579 11576.0 382.9729 3753.0 424.782623 3174.0 428.9758 4536.0 429.162109 59088.0 448.979065 39297.0 449.167999 779092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108199 PEPMASS=495.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}aceta mide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C26H24F2N2O3/c1-17-21(11-12-29-26(31)16-33-25-10-7-19(27)13-23(25)28)22-14-20(8-9-24(22)30-17)32-15-18-5-3-2-4-6-18/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,29,31) INCHIAUX=KPZCSKLFVKISKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108199 SCANS=5765 53.595711 2450.0 68.994148 2323.0 74.690277 3167.0 112.98542 15006.0 126.140869 2818.0 129.015594 72886.0 137.621277 2387.0 138.036102 5030.0 141.482254 2723.0 154.974319 4340.0 158.060638 24485.0 166.030884 56406.0 168.990524 5174.0 218.985916 39095.0 220.671127 2500.0 290.949158 6238.0 338.107635 10650.0 358.113342 130372.0 358.661438 3370.0 358.935303 3098.0 426.923615 9649.0 429.161926 6409.0 449.168304 263839.0 494.977142 26738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108200 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=anisodamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2 INCHI=InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3 INCHIAUX=WTQYWNWRJNXDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108200 SCANS=5766 52.509769 3741.0 56.050091 5734.0 58.065498 49605.0 60.545841 3116.0 60.79282 3227.0 70.065598 4126.0 73.052383 8053.0 79.054428 45404.0 80.050369 3948.0 81.057877 4413.0 81.065483 3888.0 81.069923 35974.0 82.065247 280566.0 83.049316 22242.0 86.971397 3882.0 91.054207 163026.0 92.392967 3822.0 93.069946 8964.0 94.059273 3787.0 94.064957 33956.0 96.080818 13472.0 97.088577 64378.0 103.053787 48088.0 104.301567 4273.0 107.072617 4400.0 109.064659 72695.0 114.091972 4140.0 118.670471 3712.0 121.064598 238351.0 122.096207 535184.0 127.28199 3808.0 140.106781 3735884.0 140.910126 3808.0 141.114914 17438.0 158.117157 35261.0 166.137894 3721.0 173.10434 14266.0 177.84404 4365.0 230.150665 4982.0 258.148621 5635.0 270.91449 4011.0 276.159027 75970.0 288.158386 66883.0 304.789459 16680.0 306.169067 14849386.0 307.560364 8353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108201 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetrahydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=BXPBSBBFPNTFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108201 SCANS=5767 59.48111 2495.0 63.813931 2080.0 87.432487 2239.0 93.034363 3386.0 107.01371 3222.0 118.661949 2705.0 120.28981 2801.0 121.029243 59989.0 121.063004 2311.0 125.02404 4393.0 135.00856 47053.0 148.956985 10515.0 149.024368 18268.0 163.003525 66341.0 211.041168 3008.0 213.056107 2905.0 216.923065 5075.0 216.966125 3198.0 229.050659 14594.0 239.035034 10290.0 240.042038 2487.0 241.050598 7913.0 257.04541 21261.0 285.040405 542972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108202 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetrahydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=BXPBSBBFPNTFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108202 SCANS=5768 55.658878 3444.0 60.93124 3535.0 65.03891 5769.0 65.37867 3760.0 81.033539 6391.0 93.033447 20392.0 95.049004 8005.0 99.49704 3815.0 104.267738 4219.0 109.028343 24501.0 110.035439 5954.0 111.043541 6759.0 118.629288 3986.0 118.638962 4293.0 121.028374 519605.0 136.190536 4392.0 137.02327 715083.0 141.06987 16655.0 147.042496 5329.0 149.0233 302208.0 157.064713 33819.0 161.059402 6177.0 163.038879 7931.0 165.017471 18921.0 167.034531 52124.0 169.064453 17574.0 175.075516 16657.0 179.033966 16222.0 185.040634 4716.0 185.059723 149823.0 189.052856 6555.0 191.033493 9350.0 197.059006 37453.0 203.070755 52482.0 213.054367 498826.0 217.048309 17889.0 223.039169 7277.0 231.045074 4911.0 231.064667 187711.0 241.048935 377900.0 245.930679 25027.0 251.033936 8222.0 258.051788 22587.0 259.060028 109553.0 263.939209 39248.0 269.043671 185220.0 270.049683 9339.0 286.048431 14182.0 287.054535 25356974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108203 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetrahydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=BXPBSBBFPNTFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108203 SCANS=5769 73.954987 3068.0 78.591629 2506.0 108.468559 2670.0 121.029701 12731.0 135.00885 15857.0 163.003601 30670.0 176.770187 2569.0 208.676895 11450.0 257.045044 3982.0 284.404449 2731.0 285.040466 330106.0 326.800568 3329.0 497.069275 3247.0 588.022827 3162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108204 PEPMASS=278.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-3-yloxy)ethanenitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCOc1c(-c2ccccc2)oc2ccccc2c1=O INCHI=InChI=1S/C17H11NO3/c18-10-11-20-17-15(19)13-8-4-5-9-14(13)21-16(17)12-6-2-1-3-7-12/h1-9H,11H2 INCHIAUX=FTCBYDOZFZVKAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108204 SCANS=5770 53.197128 3237.0 58.87524 3091.0 60.536129 3507.0 92.380234 4364.0 105.033218 39277.0 133.028625 3984.0 159.308578 2966.0 167.085419 16727.0 181.065308 13184.0 195.079559 4427.0 209.060028 4344.0 210.067566 46102.0 211.075378 14713.0 213.922806 7111.0 223.075836 4445.0 232.096802 51781.0 237.054245 1469311.0 238.061966 5691301.0 251.069809 344383.0 278.080627 2515743.0 279.28363 3387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108205 PEPMASS=300.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-3-yloxy)ethanenitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCOc1c(-c2ccccc2)oc2ccccc2c1=O INCHI=InChI=1S/C17H11NO3/c18-10-11-20-17-15(19)13-8-4-5-9-14(13)21-16(17)12-6-2-1-3-7-12/h1-9H,11H2 INCHIAUX=FTCBYDOZFZVKAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108205 SCANS=5771 65.645844 2137.0 66.745453 2812.0 83.459183 2458.0 95.357727 2179.0 119.990547 2543.0 211.673447 2733.0 220.652023 2608.0 232.0961 25093.0 260.043884 1089188.0 276.896759 2889.0 278.055267 4036.0 300.0625 435782.0 301.071289 10469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108206 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=BYVNWEGWXASECK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108206 SCANS=5772 60.84742 3014.0 82.40461 3741.0 109.029228 7210.0 128.470734 3203.0 133.02951 1072284.0 135.008942 11818.0 160.016251 75655.0 161.025146 6370.0 169.066238 12096.0 172.886871 3237.0 185.05896 5529.0 190.554077 3639.0 194.045975 3034.0 195.046387 3832.0 196.051773 3144.0 197.060715 28591.0 199.041412 4996.0 200.880188 23454.0 211.041718 4004.0 213.056168 19441.0 223.040894 5587.0 224.04744 23234.0 225.055817 93938.0 226.027451 4174.0 227.03537 18024.0 240.043259 21801.0 241.050674 96364.0 251.033264 21893.0 252.042984 12285.0 254.022659 3835.0 267.030121 11977.0 267.894348 6979.0 268.038544 15003.0 269.045624 8792767.0 270.204376 10377.0 283.661102 3929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108207 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=BYVNWEGWXASECK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108207 SCANS=5773 55.018398 4939.0 57.470798 3386.0 60.53326 3812.0 61.006302 3609.0 68.997513 5342.0 84.95993 4667.0 94.919518 3828.0 102.416206 3583.0 104.277603 3565.0 109.028664 6743.0 111.044228 3870.0 118.641052 5087.0 135.04425 63911.0 136.204803 4221.0 137.023285 134858.0 141.070099 5365.0 153.070328 6737.0 161.023315 25221.0 169.066254 35450.0 181.064102 32510.0 187.076324 6066.0 197.058945 67844.0 210.950378 16619.0 215.069992 50793.0 225.054123 23654.0 243.064438 19577.0 253.04895 26760.0 254.05629 17880.0 269.913483 24732.0 270.050629 18655.0 271.059753 25947990.0 272.213989 27129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108208 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=BYVNWEGWXASECK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108208 SCANS=5774 52.11198 2364.0 61.780701 2490.0 68.025993 2567.0 73.953217 3009.0 83.186981 2856.0 114.321732 2618.0 133.029434 31935.0 150.931717 2647.0 177.185028 2421.0 269.045685 996827.0 270.045227 3190.0 298.978241 2757.0 342.043549 3474.0 364.349243 3679.0 372.515472 2804.0 530.648926 3008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108209 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=BYVNWEGWXASECK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108209 SCANS=5775 51.416 1840.0 60.297352 2417.0 82.397217 2450.0 84.959969 2735.0 85.274437 1910.0 94.723068 2686.0 104.280144 2682.0 110.898933 1981.0 158.927063 2706.0 176.938019 3029.0 199.011276 2173.0 204.933304 4590.0 214.918015 3136.0 222.943359 2999.0 232.903946 2988.0 232.92807 45375.0 250.937775 44390.0 281.071899 2091.0 293.041748 202265.0 293.137421 22810.0 311.052094 14429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108210 PEPMASS=343.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-4-cyano-3-methylthiop hene-2-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1sc(N=C(O)c2ccc3c(c2)OCO3)c(C#N)c1C INCHI=InChI=1S/C16H12N2O5S/c1-8-10(6-17)15(24-13(8)16(20)21-2)18-14(19)9-3-4-11-12(5-9)23-7-22-11/h3-5H,7H2,1-2H3,(H,18,19) INCHIAUX=HQLYXMOPLKUDAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108210 SCANS=5776 57.975128 5586.0 63.272141 2763.0 68.995613 5356.0 72.155533 2772.0 80.316383 2644.0 93.034492 106356.0 97.410294 2640.0 117.948624 3134.0 118.992752 13630.0 121.029427 50520.0 123.00222 22891.0 135.002258 43828.0 141.456558 2810.0 142.992401 22533.0 162.996826 26445.0 174.019089 3734.0 180.989548 4948.0 185.399918 3602.0 192.989639 30044.0 194.015045 44067.0 195.023178 26201.0 206.898178 6712.0 213.030579 2961.0 216.986786 3072.0 223.052353 5995.0 228.036392 17262.0 251.044449 3119.0 254.015121 6119.0 255.023163 85034.0 256.03125 48256.0 274.885742 13236.0 282.981262 13748.0 283.017639 105417.0 284.026062 30944.0 292.98291 6852.0 302.983185 10147.0 307.108917 5714.0 313.029663 11511.0 315.044586 313796.0 322.990479 5691.0 341.024078 13320.0 342.981079 664545.0 343.03894 4041675.0 488.008759 3215.0 491.019043 2956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108211 PEPMASS=345.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-4-cyano-3-methylthiop hene-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1sc(N=C(O)c2ccc3c(c2)OCO3)c(C#N)c1C INCHI=InChI=1S/C16H12N2O5S/c1-8-10(6-17)15(24-13(8)16(20)21-2)18-14(19)9-3-4-11-12(5-9)23-7-22-11/h3-5H,7H2,1-2H3,(H,18,19) INCHIAUX=HQLYXMOPLKUDAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108211 SCANS=5777 55.018169 3190.0 56.256538 2814.0 65.038788 22989.0 68.997337 12375.0 71.155777 2758.0 73.956383 2996.0 73.961372 3297.0 77.687843 2902.0 82.410103 3009.0 84.111908 2819.0 87.160942 2697.0 93.033524 12189.0 95.012947 7037.0 95.04921 6923.0 104.300613 3473.0 107.797333 3209.0 111.044327 20417.0 123.044113 96779.0 149.023376 4111823.0 195.022507 4585.0 198.022308 14855.0 223.01738 47374.0 237.210022 2881.0 279.327209 2758.0 313.028656 4664.0 327.043365 25306.0 345.053711 1175842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108212 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108212 SCANS=5778 63.023701 4685.0 63.937771 3158.0 65.002777 6539.0 76.296928 3155.0 83.013847 13373.0 88.728188 2865.0 92.37664 3848.0 92.382568 4503.0 95.264931 2903.0 104.287727 3208.0 104.296249 2494.0 107.013847 55325.0 109.029373 33515.0 112.985657 371297.0 118.659271 4052.0 123.007881 2985.0 125.024467 32406.0 137.024384 439011.0 138.944382 2788.0 151.003723 730089.0 152.011246 3890.0 162.574448 2993.0 163.003708 17328.0 164.010315 6002.0 165.019318 33904.0 169.013931 30663.0 178.998688 781441.0 180.972992 50234.0 185.405991 3274.0 190.999268 6841.0 192.006958 42310.0 193.014435 46454.0 198.497559 2985.0 199.384521 2961.0 206.139954 3112.0 219.03009 3123.0 227.03479 15171.0 238.737198 3035.0 245.045593 14309.0 248.901642 3140.0 248.960175 14818.0 255.029251 5031.0 261.038971 5810.0 267.577087 3662.0 271.02478 27751.0 288.884674 5715.0 289.035736 20030.0 299.019501 22886.0 317.030396 4477452.0 353.718231 2978.0 600.627319 3311.0 645.046753 3010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108213 PEPMASS=319.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108213 SCANS=5779 52.15826 2937.0 60.534439 3209.0 68.997498 8264.0 93.075996 3389.0 99.611603 3466.0 103.579102 3214.0 109.028343 22412.0 111.007637 154523.0 117.102951 3058.0 121.028389 3532.0 125.023468 12625.0 126.031097 3849.0 127.038963 25963.0 137.023315 84096.0 139.039261 13316.0 153.018265 504330.0 153.054642 20300.0 165.018326 289065.0 166.025986 29810.0 167.034302 4326.0 177.05484 14443.0 179.033981 88168.0 183.028702 84987.0 189.018356 4111.0 189.054779 18157.0 193.013596 28725.0 194.02095 7438.0 195.028671 54840.0 199.038239 3787.0 203.034622 18342.0 207.028473 21606.0 217.049255 94959.0 219.028564 6149.0 221.043854 19677.0 227.033691 18624.0 229.048767 15304.0 231.028305 19435.0 232.038757 5857.0 233.045074 3954.0 235.023941 24617.0 235.059937 15496.0 245.044281 295213.0 249.037552 5680.0 255.028839 46608.0 257.044037 4305.0 262.046387 5444.0 263.05481 93582.0 272.032623 4030.0 273.039001 448999.0 283.022522 12331.0 290.04187 121008.0 291.048523 20677.0 301.03418 133769.0 302.042969 4683.0 303.409149 3945.0 317.576691 6686.0 319.044495 11984626.0 320.523224 7120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108214 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108214 SCANS=5780 53.459332 3055.0 54.54792 3042.0 56.069092 3514.0 56.219311 3152.0 59.177471 3231.0 60.546719 3317.0 60.7729 4065.0 63.023659 24897.0 65.002823 59289.0 71.449417 3501.0 71.498878 3027.0 82.408363 4947.0 83.013672 57763.0 85.054268 3828.0 107.013779 248680.0 109.029358 159178.0 111.50238 3334.0 112.985603 156542.0 123.008324 8399.0 123.345512 4281.0 125.024193 72657.0 137.024338 1283564.0 151.003632 2048314.0 152.011185 5035.0 163.003723 59820.0 164.010529 25232.0 165.019058 96506.0 169.01413 102644.0 178.998688 1682680.0 180.973007 19758.0 190.998032 33727.0 191.033875 5436.0 192.006836 124664.0 193.014557 101300.0 196.001709 4682.0 199.040176 5585.0 203.034943 11928.0 221.046616 5359.0 227.034637 42207.0 229.013824 4443.0 229.048325 4786.0 231.030655 4331.0 243.029404 14423.0 245.044174 36168.0 248.959991 6108.0 255.029495 19659.0 261.040649 23603.0 271.025177 90241.0 273.03949 7843.0 288.884979 5547.0 289.035889 60193.0 299.018555 54552.0 300.025299 6195.0 317.030212 12689059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108215 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108215 SCANS=5781 58.008518 2647.0 62.48584 2431.0 65.002953 5069.0 67.744102 2606.0 73.948303 2943.0 83.013672 6902.0 97.268333 3177.0 104.274681 3238.0 107.01384 38236.0 109.021843 2918.0 109.029259 24408.0 112.985703 700514.0 118.936203 2812.0 125.024406 17024.0 137.011948 3117.0 137.024384 301008.0 151.003677 517411.0 163.003784 11023.0 164.010727 3248.0 165.018997 23449.0 169.014175 15221.0 169.42012 2845.0 178.998581 548905.0 180.97316 99473.0 191.036911 2682.0 192.006546 35163.0 193.015015 24167.0 223.340927 2821.0 227.034805 6515.0 245.045044 12149.0 248.9599 37795.0 253.595673 2927.0 255.029037 3581.0 261.039948 3679.0 271.025696 16468.0 288.884155 6539.0 289.035126 19408.0 299.019684 6994.0 317.030212 3393883.0 559.505249 3488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108216 PEPMASS=319.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108216 SCANS=5782 68.997307 4163.0 73.962753 3029.0 73.967163 3436.0 92.699654 2614.0 104.299911 2695.0 105.313507 2881.0 109.028664 6347.0 111.007568 62351.0 126.029999 3586.0 127.039108 11272.0 127.27858 3028.0 137.023285 33908.0 139.038483 3455.0 153.018127 202390.0 153.054565 4403.0 165.018173 143699.0 166.025909 16234.0 177.054932 4357.0 179.034409 34828.0 183.028595 33561.0 189.054138 11577.0 193.012863 7170.0 195.029816 23039.0 203.033905 11058.0 207.028275 6539.0 217.049423 46575.0 227.034317 6855.0 229.048706 6265.0 231.028122 10752.0 235.022629 10661.0 245.044113 133119.0 255.02832 16974.0 258.494324 3988.0 259.023132 5085.0 263.054382 34573.0 273.038879 205574.0 290.04129 51275.0 291.049591 6233.0 301.034698 59711.0 317.572235 4578.0 319.044342 5388588.0 320.530029 5667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108217 PEPMASS=319.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108217 SCANS=5783 58.584381 3101.0 60.52684 3171.0 66.732437 3153.0 68.997421 5363.0 71.755943 3142.0 95.011513 3107.0 104.267143 4058.0 109.028023 15391.0 111.007477 68072.0 125.023247 3891.0 127.038231 12329.0 137.023224 37499.0 139.038773 3120.0 153.018005 221145.0 153.054489 4498.0 155.493622 3235.0 156.062729 14503.0 165.018082 152034.0 166.025803 13645.0 177.055466 3360.0 179.033615 44760.0 180.983582 6540.0 183.028198 40868.0 186.014999 7141.0 189.054413 10941.0 193.012314 14967.0 195.029037 23256.0 203.034042 6494.0 207.029053 5387.0 217.048889 59382.0 221.043427 7193.0 229.04892 5362.0 231.028625 6238.0 235.022949 12271.0 245.044144 138127.0 255.028503 22902.0 263.054413 35774.0 273.038757 200901.0 273.072357 6687.0 283.0224 3917.0 290.042297 61625.0 291.049072 11980.0 295.950928 3342.0 301.034271 52553.0 317.576111 4206.0 319.04425 6132077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108218 PEPMASS=635.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108218 SCANS=5784 50.10601 3003.0 102.230904 3721.0 107.013977 6113.0 118.652657 2922.0 137.024643 51894.0 151.003815 109760.0 165.020142 4059.0 178.998856 122324.0 193.015045 5394.0 208.380768 3607.0 208.399994 8749.0 289.033875 3348.0 303.433014 4707.0 316.721161 2803.0 317.030396 1124961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108219 PEPMASS=635.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108219 SCANS=5785 58.219139 2713.0 66.736168 2869.0 67.402496 2950.0 73.946129 4862.0 82.390457 3217.0 92.368973 3943.0 104.276558 4401.0 110.895149 2691.0 121.626747 2628.0 137.024857 17379.0 151.003754 35240.0 178.998505 36142.0 182.529724 2893.0 225.447891 3028.0 236.014526 3146.0 317.030334 375548.0 457.426117 2786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108220 PEPMASS=635.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108220 SCANS=5786 50.868629 2862.0 66.752289 3128.0 70.114807 2896.0 92.390938 4404.0 118.665421 3097.0 127.98848 3705.0 136.634506 3236.0 137.024612 16523.0 151.003464 25273.0 158.996933 3148.0 178.99881 33700.0 212.104156 5241.0 317.030273 318729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108221 PEPMASS=430.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccccc3)c(C)o2)c1 INCHI=InChI=1S/C23H19N5O2S/c1-14-7-6-8-16(11-14)22-26-18(15(2)30-22)12-31-23-27-19-20(24-13-25-21(19)29)28(23)17-9-4-3-5-10-17/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=TTWSEPJFBBCEEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108221 SCANS=5787 52.660919 3000.0 60.528809 3822.0 61.656429 3365.0 69.033836 18631.0 82.388763 3516.0 92.366127 3649.0 98.470863 2899.0 104.271751 3568.0 105.395554 3600.0 116.771843 3632.0 118.065002 447012.0 119.04908 4353.0 166.457123 3289.0 185.436798 3598.0 186.091171 4520710.0 227.117813 21979.0 245.020325 6932.0 245.048843 192504.0 350.994049 3726.0 430.132446 2391254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108222 PEPMASS=452.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccccc3)c(C)o2)c1 INCHI=InChI=1S/C23H19N5O2S/c1-14-7-6-8-16(11-14)22-26-18(15(2)30-22)12-31-23-27-19-20(24-13-25-21(19)29)28(23)17-9-4-3-5-10-17/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=TTWSEPJFBBCEEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108222 SCANS=5788 55.29776 2622.0 60.64822 3466.0 60.85994 3002.0 69.033699 4547.0 71.800179 2844.0 73.941559 3891.0 78.508949 3025.0 78.845688 2555.0 82.342232 2611.0 118.064972 100042.0 130.037918 3699.0 186.091141 543338.0 236.169525 3304.0 265.014465 82226.0 266.022675 100205.0 267.03064 343468.0 292.882751 3435.0 354.899719 2740.0 452.114441 4025643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108223 PEPMASS=428.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccccc3)c(C)o2)c1 INCHI=InChI=1S/C23H19N5O2S/c1-14-7-6-8-16(11-14)22-26-18(15(2)30-22)12-31-23-27-19-20(24-13-25-21(19)29)28(23)17-9-4-3-5-10-17/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=TTWSEPJFBBCEEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108223 SCANS=5789 50.22657 2578.0 54.291569 2599.0 57.975182 42590.0 61.29525 2827.0 64.779091 3054.0 65.01416 3803.0 69.081039 2582.0 72.037483 2772.0 86.55307 2634.0 90.332947 2804.0 92.024971 4262.0 104.286217 3485.0 118.13858 2823.0 141.045685 63417.0 183.043564 44815.0 184.051346 17931.0 197.430923 4086.0 211.062607 212918.0 223.41069 3327.0 241.018921 162794.0 241.04689 5808.0 242.026886 2667971.0 243.034531 316041.0 291.882843 13063.0 343.983246 20770.0 359.869049 5260.0 363.987671 3183.0 385.113892 5001.0 428.1185 877405.0 430.678162 3217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108224 PEPMASS=326.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C17H15N3O2S/c1-11-6-8-12(9-7-11)18-15(21)10-23-17-19-14-5-3-2-4-13(14)16(22)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20,22) INCHIAUX=RLTHKSGARBYDSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108224 SCANS=5790 52.153809 2697.0 69.908684 2684.0 78.176804 3229.0 90.034477 3159.0 93.069969 4562.0 100.816803 2838.0 104.267769 3776.0 108.080757 186331.0 120.080673 44027.0 132.044403 589854.0 145.04158 3885.0 148.074997 5455.0 150.054916 104211.0 166.94809 2927.0 191.027283 457513.0 193.04248 3106.0 219.022156 4187574.0 242.468643 2906.0 308.087738 4891.0 326.095428 263465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108225 PEPMASS=324.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C17H15N3O2S/c1-11-6-8-12(9-7-11)18-15(21)10-23-17-19-14-5-3-2-4-13(14)16(22)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20,22) INCHIAUX=RLTHKSGARBYDSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108225 SCANS=5791 50.631931 2354.0 57.18018 2318.0 57.97514 10968.0 82.395027 2887.0 89.055206 2774.0 92.373871 2584.0 104.288567 2749.0 122.067513 2849.0 131.061478 46498.0 145.041245 25971.0 161.035583 16815.0 176.00441 3073.0 177.012924 172801.0 189.013336 19352.0 191.028564 141510.0 213.850143 2666.0 217.007614 64330.0 240.683487 2559.0 250.09874 2343608.0 290.092804 5030.0 324.081329 605540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108226 PEPMASS=348.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C17H15N3O2S/c1-11-6-8-12(9-7-11)18-15(21)10-23-17-19-14-5-3-2-4-13(14)16(22)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20,22) INCHIAUX=RLTHKSGARBYDSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108226 SCANS=5792 73.939499 3099.0 82.382446 2535.0 84.596024 2971.0 92.357361 3015.0 103.940826 2142.0 124.241623 2597.0 142.494278 2654.0 144.202774 2288.0 157.937454 3532.0 202.028946 4648.0 213.008575 4167.0 215.024277 5983.0 241.003906 71976.0 274.093475 3150.0 297.063354 3731.0 307.04837 5321.0 331.492645 2522.0 347.5672 3053.0 348.077148 2018364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108227 PEPMASS=423.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Schisandrin B CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2 INCHI=InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 INCHIAUX=RTZKSTLPRTWFEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108227 SCANS=5793 66.743767 12883.0 78.365753 7616.0 113.999298 9594.0 265.607788 8050.0 377.135437 56818.0 393.129639 42058.0 408.151245 108643.0 420.875183 10398.0 420.938354 21544.0 423.177063 35101840.0 425.434509 18513.0 441.187469 646970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108228 PEPMASS=401.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Schisandrin B CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2 INCHI=InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 INCHIAUX=RTZKSTLPRTWFEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108228 SCANS=5794 53.824951 4972.0 55.054581 20741.0 75.044243 20849.0 83.08593 40173.0 83.090363 5660.0 87.080421 9218.0 95.085739 6570.0 109.064827 10685.0 111.043716 4816.0 137.059723 39301.0 151.074982 8106.0 165.054703 8140.0 173.495071 4957.0 181.085831 61257.0 189.091522 5972.0 191.070663 7477.0 195.101181 6059.0 197.059067 5164.0 198.068604 9902.0 199.075378 6110.0 203.105408 9191.0 204.1147 5455.0 211.074295 21398.0 211.607315 6043.0 212.081635 8485.0 213.090714 11749.0 218.092499 35999.0 219.101181 66284.0 220.645844 6013.0 221.116516 12694.0 224.08316 7461.0 226.062134 8478.0 227.069748 86577.0 229.086472 6477.0 233.117767 70085.0 234.124268 88661.0 235.133698 56272.0 239.070419 30449.0 240.077759 28930.0 241.085922 76816.0 242.093369 292930.0 243.064896 33984.0 243.101181 26432.0 244.10878 8611.0 245.117355 9897.0 253.084778 20098.0 254.093063 10634.0 254.125534 7596.0 255.069962 45646.0 255.098343 52389.0 256.074463 19749.0 256.109802 32763.0 257.08075 103440.0 257.112213 10899.0 258.088287 221565.0 259.131653 9378.0 265.121246 23899.0 266.092224 7747.0 267.064606 21918.0 268.073212 35593.0 269.080505 161983.0 269.114899 19708.0 270.088196 433327.0 271.059998 59541.0 271.096222 135046.0 271.131104 10506.0 272.101929 40728.0 273.079407 22677.0 273.111603 377920.0 279.100952 11455.0 279.137512 8409.0 280.144867 21463.0 281.082794 8900.0 281.116302 20661.0 282.086761 9561.0 283.062683 15272.0 283.095795 56554.0 283.127289 11663.0 284.069489 16052.0 284.104065 90356.0 285.075653 563856.0 285.110504 42522.0 286.083191 156935.0 286.118073 15140.0 287.091034 31934.0 287.126953 34707.0 288.098175 10550.0 292.111969 6189.0 293.116791 35458.0 295.097717 8380.0 295.13385 31906.0 296.140259 12599.0 297.074646 26493.0 297.111847 42136.0 297.148987 34679.0 298.083374 10587.0 298.119843 30976.0 299.052551 11435.0 299.09137 278597.0 299.125793 19045.0 300.098846 3209401.0 301.071655 58796.0 301.106537 1026049.0 302.114807 48866.0 303.121368 29449.0 304.092621 11876.0 307.097412 7091.0 307.130981 17306.0 308.140442 41188.0 309.11203 38135.0 309.145996 15849.0 311.090881 9885.0 311.126617 40958.0 311.164215 29026.0 312.098846 10413.0 312.171967 6998.0 313.10614 72525.0 313.142426 15040.0 314.113831 62574.0 315.084808 60360.0 315.122681 94571.0 316.093567 228518.0 317.100189 9404.0 318.110809 23598.0 319.117188 43389.0 323.125824 37061.0 324.135254 26823.0 325.104553 12109.0 325.14325 79095.0 326.151764 11343.0 327.12146 40354.0 327.158936 29385.0 328.12851 31191.0 328.170013 11075.0 329.101074 130821.0 329.139679 12407.0 330.109833 61092.0 331.117096 1652923.0 339.11969 38021.0 339.159424 102997.0 340.122498 11147.0 340.16629 196013.0 341.135681 71312.0 342.146851 12301.0 343.116455 9780.0 343.190857 64267.0 344.125122 9334.0 345.131256 20602.0 354.144318 50832.0 355.152252 129294.0 356.159363 48869.0 357.132538 21209.0 369.170197 12390.0 370.135071 8884.0 370.176727 497343.0 371.186279 540067.0 386.127594 12946.0 386.171509 827838.0 401.195312 15264572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108229 PEPMASS=332.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-[(3,5-dioxo(2H,4H-1,2,4-tria zin-6-yl))amino]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)CNc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H17N7O3/c1-21(2)10-5-3-9(4-6-10)7-16-18-11(22)8-15-12-13(23)17-14(24)20-19-12/h3-7H,8H2,1-2H3,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-7+ INCHIAUX=TWYCSUHRKMCSIR-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108229 SCANS=5795 55.140732 2951.0 63.271801 2957.0 79.05455 43644.0 79.847321 3323.0 80.050049 3742.0 81.033752 26589.0 81.05735 6561.0 91.05426 15049.0 93.069847 13003.0 96.080582 29190.0 103.053596 3747.0 104.049149 6671.0 105.057312 20827.0 107.072884 7910.0 111.029716 6165.0 118.064789 5158.0 120.08078 64397.0 122.09626 80689.0 124.075989 28532.0 131.060562 5045.0 132.067932 78592.0 134.08371 28878.0 134.096222 27814.0 136.200562 4054.0 139.024948 229971.0 141.040543 333748.0 145.075989 73113.0 146.083786 22701.0 147.091522 2313242.0 148.079544 5269.0 148.099319 479372.0 149.107193 1013708.0 150.091171 14910.0 153.077591 4266.0 159.092484 4056.0 160.099319 6357.0 161.107193 57333.0 162.079041 4055.0 162.102417 53553.0 163.110229 6520.0 164.118103 1734227.0 167.019974 64268.0 169.035904 23863.0 174.102707 20845.0 176.082077 55804.0 176.117981 675263.0 183.061722 7387.0 184.045975 34015.0 190.097061 15744.0 191.100296 30628.0 204.112549 79299.0 275.123932 4279.0 300.107544 16929.0 308.903076 6194.0 332.145844 6609344.0 354.928284 3259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108230 PEPMASS=330.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-[(3,5-dioxo(2H,4H-1,2,4-tria zin-6-yl))amino]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)CNc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H17N7O3/c1-21(2)10-5-3-9(4-6-10)7-16-18-11(22)8-15-12-13(23)17-14(24)20-19-12/h3-7H,8H2,1-2H3,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-7+ INCHIAUX=TWYCSUHRKMCSIR-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108230 SCANS=5796 69.009003 3976.0 79.8339 2611.0 80.025208 12240.0 87.710693 2370.0 96.020508 9235.0 97.004143 2823.0 98.036057 217231.0 99.925873 5543.0 103.422867 2274.0 104.305878 2305.0 124.014977 2542.0 127.014999 3108.0 139.02623 37887.0 140.033707 6055.0 141.04216 9602.0 155.021744 3343.0 167.021072 63903.0 182.031281 5462.0 184.04747 10356.0 199.80278 2346.0 205.861679 8852.0 244.1203 13589.0 261.850647 21834.0 287.126343 62376.0 330.132263 820027.0 408.755646 2952.0 448.28125 2470.0 627.590759 2697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108231 PEPMASS=331.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-[(3,5-dioxo(2H,4H-1,2,4-tria zin-6-yl))amino]acetamide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)CNc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H17N7O3/c1-21(2)10-5-3-9(4-6-10)7-16-18-11(22)8-15-12-13(23)17-14(24)20-19-12/h3-7H,8H2,1-2H3,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-7+ INCHIAUX=TWYCSUHRKMCSIR-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108231 SCANS=5797 53.680531 2284.0 55.935558 2446.0 65.826691 2352.0 66.56411 2070.0 70.472557 2195.0 71.664543 2695.0 85.699402 3182.0 92.374771 3033.0 98.983971 18668.0 121.088226 2384.0 136.205994 3094.0 145.075989 26593.0 146.08371 177000.0 147.091629 22866.0 148.099426 432293.0 149.107635 3109.0 163.110123 30006.0 164.117615 3424.0 170.695557 2480.0 176.988998 3160.0 189.718689 2352.0 190.097336 702419.0 203.104919 12821.0 227.498535 2664.0 325.62265 2756.0 331.138306 214062.0 332.146606 4086.0 429.525604 2730.0 517.209167 2373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108232 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC(=O)c1c(O)cc(O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-4-8(13)9-6(11)2-5(10)3-7(9)12/h2-3,10-12H,4H2,1H3 INCHIAUX=FYRXXSCCOWRCLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108232 SCANS=5798 68.773323 2921.0 77.833076 2264.0 81.034218 3943.0 91.639107 2504.0 92.404701 3035.0 95.013649 3129.0 109.029587 3307.0 113.024437 11218.0 121.029297 21323.0 125.024406 111169.0 130.980621 2395.0 137.02449 70660.0 138.03241 29107.0 150.981247 2551.0 151.004227 23847.0 152.011581 32743.0 153.055786 588289.0 158.01445 2360.0 165.019424 531300.0 181.01442 98483.0 182.022217 258657.0 182.040939 5740.0 197.045822 1961606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108233 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC(=O)c1c(O)cc(O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-4-8(13)9-6(11)2-5(10)3-7(9)12/h2-3,10-12H,4H2,1H3 INCHIAUX=FYRXXSCCOWRCLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108233 SCANS=5799 50.167271 2658.0 55.018242 4285.0 64.215988 2775.0 64.297974 2353.0 68.985626 3042.0 68.997467 4450.0 69.635094 2550.0 71.324303 2456.0 74.096817 120900.0 78.5578 2768.0 82.41021 3443.0 92.391724 5086.0 93.033569 2600.0 97.007584 2671.0 100.07576 37993.0 106.991699 14789.0 111.044098 62084.0 121.028236 31236.0 123.043861 13054.0 125.002457 27597.0 125.059914 4784.0 127.037842 3775.0 137.008545 6630.0 138.031357 5008.0 139.038986 2370104.0 146.014175 50573.0 149.023315 792093.0 151.006485 4445.0 153.054565 559552.0 155.019379 4859.0 157.050293 6046.0 157.521591 3593.0 158.002823 33153.0 167.033829 2821002.0 171.065125 132710.0 175.962219 4110.0 176.01239 12571.0 176.025391 9631.0 181.049393 489479.0 185.04451 25090.0 197.342865 3072.0 199.060059 221265.0 199.180557 84116.0 208.059906 14627.0 213.00766 3680.0 309.108032 2971.0 339.046509 3579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108234 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC(=O)c1c(O)cc(O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-4-8(13)9-6(11)2-5(10)3-7(9)12/h2-3,10-12H,4H2,1H3 INCHIAUX=FYRXXSCCOWRCLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108234 SCANS=5800 82.358017 2180.0 82.421959 2205.0 92.401642 2862.0 110.750359 2527.0 137.060028 2345.0 146.939148 2994.0 182.022415 5480.0 185.443359 2379.0 190.92868 8538.0 197.045746 118554.0 209.486023 5010.0 248.972626 26761.0 280.997742 36886.0 316.959106 10264.0 327.003326 98176.0 327.04425 4462.0 348.984833 10186.0 367.351685 2178.0 401.717133 2402.0 416.062775 2366.0 424.251404 2448.0 548.082886 2337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108235 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDROXYPROGESTERONE CAPROATE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108235 SCANS=5801 52.903702 3556.0 55.054691 4218.0 67.054466 14193.0 69.07019 4240.0 71.049927 3642.0 71.085823 211851.0 73.94017 3424.0 79.054466 23514.0 81.070068 40427.0 83.049347 89155.0 85.064873 5686.0 91.054199 7888.0 92.358063 3951.0 93.069931 30224.0 95.08548 82370.0 97.064774 598278.0 98.177643 3635.0 99.080383 187649.0 105.069572 29524.0 107.085213 31660.0 109.06472 463485.0 109.100838 19511.0 111.080307 78485.0 119.085281 48658.0 119.746887 3447.0 121.064774 33243.0 121.101273 32038.0 123.080238 92000.0 129.070236 4678.0 131.084946 34863.0 132.342102 3923.0 133.063782 3878.0 133.101196 47805.0 135.080338 5967.0 135.116516 16921.0 137.095596 8067.0 141.069031 3632.0 143.085464 38040.0 145.100983 112718.0 147.080734 6519.0 147.116653 91122.0 149.095322 17791.0 149.131989 14839.0 151.111832 5275.0 155.085526 8013.0 157.100983 46359.0 159.116623 83021.0 161.095871 15107.0 161.132172 38424.0 163.111496 47921.0 163.147934 16569.0 169.101074 33109.0 171.116501 107317.0 173.095596 13507.0 173.132202 87977.0 175.111969 27379.0 175.148071 122860.0 175.164597 4478.0 177.127182 37778.0 181.10051 6622.0 183.116394 40358.0 185.131897 41414.0 187.111572 6273.0 187.148102 74311.0 189.126968 21305.0 189.163742 21812.0 191.142639 14501.0 195.116318 16491.0 197.132126 60485.0 199.111984 6091.0 199.147491 48260.0 201.127213 7736.0 201.163132 4771.0 203.142868 26421.0 205.1586 86447.0 207.115433 5787.0 209.131775 14333.0 209.695435 6322.0 211.147736 76392.0 213.128021 28900.0 213.163422 95435.0 215.142609 12969.0 217.15831 34855.0 221.133667 5973.0 223.148026 6959.0 225.127533 4527.0 225.162888 17984.0 227.142593 12379.0 227.179459 7126.0 229.158203 21904.0 231.173553 67293.0 235.147308 12111.0 237.163467 52848.0 239.142929 7986.0 241.156952 8188.0 251.180405 34093.0 252.187347 32652.0 253.16217 12442.0 253.194534 288417.0 255.174484 34660.0 267.173584 12702.0 267.20813 4704.0 269.158875 5544.0 269.189636 112980.0 270.197174 36133.0 271.205109 882751.0 277.193604 48778.0 285.187622 4168.0 291.935028 3920.0 295.204956 289375.0 297.185303 3578.0 313.215576 2881902.0 331.0578 4846.0 331.222229 5337.0 354.24292 5217.0 387.289185 16552.0 402.198853 3720.0 429.299316 2405663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108236 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108236 SCANS=5802 50.468021 3109.0 89.038818 12078.0 100.659187 3255.0 117.033127 16295.0 122.035461 4688.0 125.387009 2905.0 133.028336 1341393.0 134.03624 6328.0 136.20787 3302.0 137.059586 231004.0 146.974686 4728.0 147.618073 2679.0 149.059555 168343.0 150.031189 7372.0 152.007904 3687.0 157.976822 3970.0 161.022781 32025.0 164.865631 3829.0 165.054504 299381.0 169.98996 12909.0 178.025894 603655.0 192.340256 3467.0 192.35791 11831.0 193.049347 13152828.0 193.743942 13701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108237 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108237 SCANS=5803 61.01112 3433.0 64.444687 3035.0 66.738853 3067.0 77.532402 3063.0 82.390587 3910.0 84.959892 4836.0 88.749893 2885.0 89.038559 14453.0 90.876183 3236.0 91.448593 3901.0 95.084061 3101.0 107.959373 5686.0 117.033081 11413.0 119.071518 3282.0 122.035423 5454.0 125.00222 6045.0 133.028244 1264410.0 134.036118 6794.0 135.043427 3209.0 137.05957 223429.0 137.071671 7414.0 147.022537 6781.0 149.059357 171360.0 150.031403 6024.0 151.950897 7030.0 161.022858 31234.0 165.034012 30135.0 165.054398 285130.0 169.991409 4904.0 178.025772 574750.0 192.356689 17659.0 193.04924 13168711.0 193.744812 22324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108238 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108238 SCANS=5804 55.470921 2085.0 55.942089 1823.0 58.193291 2030.0 62.740601 2063.0 83.808357 2049.0 87.924667 2278.0 90.404213 1865.0 92.392799 3007.0 96.179527 2232.0 102.948776 44379.0 103.920151 4127.0 104.02668 3740.0 104.300858 2175.0 146.938629 24249.0 148.016678 13474.0 162.892059 2519.0 176.011307 468991.0 191.034821 171979.0 206.83728 2149.0 371.014221 2307.0 383.440918 2238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108239 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108239 SCANS=5805 60.858372 2288.0 87.925247 13456.0 92.383423 2660.0 102.948822 119249.0 103.920326 26450.0 104.026817 27654.0 104.29229 2841.0 146.898117 2385.0 146.938812 68274.0 148.016769 84021.0 162.893921 2987.0 176.011734 1786687.0 180.00647 3879.0 191.035202 635646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108240 PEPMASS=215.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108240 SCANS=5806 74.096687 13805.0 84.960098 4643.0 92.382607 2040.0 155.591888 2065.0 158.927872 2732.0 204.932312 3907.0 215.031296 71538.0 215.124695 14058.0 232.928528 4061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108241 PEPMASS=215.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108241 SCANS=5807 50.65947 1998.0 51.567451 1854.0 53.82045 2328.0 54.914989 2359.0 56.96516 17246.0 58.804749 2242.0 69.020203 2496.0 70.781273 2250.0 73.945473 3097.0 74.096657 9553.0 79.016563 2888.0 79.021431 66589.0 82.393433 2418.0 84.959877 13286.0 96.532753 2885.0 98.974922 2424.0 104.280647 2666.0 106.999817 12025.0 108.493134 10102.0 111.055153 2113.0 116.004929 42875.0 118.645523 2668.0 119.918251 3211.0 130.117645 2191.0 131.352448 2220.0 134.012833 4223.0 136.767517 2271.0 136.974045 9992.0 143.017517 10672.0 152.022034 16704.0 154.984879 21636.0 155.00798 31845.0 155.510391 4260.0 156.502121 4753.0 158.927948 4616.0 163.997971 4661.0 164.013794 145076.0 164.515564 33305.0 165.012344 3447.0 165.507462 83216.0 166.008728 14097.0 173.019287 904212.0 173.520935 192815.0 173.538635 4003.0 174.018478 47365.0 174.512665 54461.0 174.985687 4249.0 175.014313 11378.0 175.242828 2441.0 175.521194 12355.0 176.024368 2864.0 177.015381 3529.0 182.024429 233426.0 182.526062 49314.0 183.024216 9951.0 184.527344 63695.0 185.029755 19233.0 192.041534 32431.0 193.04483 4526.0 193.533096 5650.0 194.01564 74568.0 194.516586 21267.0 195.015518 5840.0 195.510162 10349.0 203.02092 146651.0 203.522095 48800.0 204.020172 16811.0 204.932785 4550.0 214.529175 12916.0 215.031693 68326.0 215.088806 3546.0 215.125153 35041.0 232.927902 3727.0 250.938187 2807.0 251.99379 16130.0 270.005005 2820.0 293.988831 3135.0 305.345978 2365.0 307.235413 2481.0 311.997284 13858.0 313.006287 2587.0 333.660492 2448.0 365.285278 2644.0 439.311523 2584.0 440.325287 2791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108242 PEPMASS=464.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-3-9-17(10-4-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)15-5-7-16(24)8-6-15/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=JCQYRYKNJKGRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108242 SCANS=5808 64.590279 3135.0 65.837448 3236.0 69.033867 62025.0 92.377991 4333.0 104.283829 4162.0 138.010239 343994.0 138.994278 3563.0 156.022247 3284.0 157.972168 3504.0 169.347153 4186.0 186.091003 38680.0 187.093964 13876.0 203.265503 3370.0 205.26944 3320.0 206.036392 4771114.0 210.417603 6791.0 216.207565 4206.0 247.062317 19256.0 259.064209 1410606.0 266.097076 3559.0 316.677521 3175.0 327.088867 5419.0 463.627563 36041.0 464.093231 4283005.0 741.142456 5142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108243 PEPMASS=462.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-3-9-17(10-4-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)15-5-7-16(24)8-6-15/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=JCQYRYKNJKGRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108243 SCANS=5809 57.975159 38898.0 64.848511 2412.0 70.790199 3136.0 75.158279 2477.0 82.41021 4060.0 92.02533 4343.0 92.389442 4438.0 104.297333 3372.0 118.665619 3016.0 155.061462 46899.0 164.929977 2711.0 179.234528 3050.0 179.351013 3065.0 187.033768 3721.0 197.059113 42017.0 198.067505 11214.0 212.128662 3412.0 225.07811 117737.0 244.884811 3204.0 255.034592 92256.0 256.042542 1342133.0 257.050171 431627.0 257.081879 5057.0 309.345276 2976.0 419.07312 10324.0 462.079834 491085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108244 PEPMASS=486.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-3-9-17(10-4-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)15-5-7-16(24)8-6-15/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=JCQYRYKNJKGRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108244 SCANS=5810 50.64817 3389.0 52.179272 2837.0 52.776428 3287.0 61.543659 2841.0 63.898041 3014.0 69.03389 6272.0 74.362778 3009.0 90.042 3420.0 95.919167 3428.0 104.28936 4074.0 111.656647 3429.0 119.848427 2659.0 138.010132 52080.0 206.036377 284209.0 208.033569 13175.0 209.395782 4583.0 279.030243 259194.0 280.002014 5896.0 280.038208 260912.0 281.045959 350741.0 449.976715 4072.0 486.075043 6096497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108245 PEPMASS=356.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(5-hydroxy-7-methyl(4-hydro-1,2,4-triazolo[1,5-a]pyrimi din-6-yl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2c(C)nc3ncnn3c2O)cc1OCC INCHI=InChI=1S/C17H19N5O4/c1-4-25-12-7-6-11(8-13(12)26-5-2)15(23)21-14-10(3)20-17-18-9-19-22(17)16(14)24/h6-9,24H,4-5H2,1-3H3,(H,21,23) INCHIAUX=WSEYCFRTHRBUAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108245 SCANS=5811 66.755676 2308.0 92.397408 2676.0 127.667168 2657.0 130.134598 2743.0 144.138855 2707.0 163.050217 200300.0 164.057999 4997.0 190.037704 14459.0 298.058441 14880.0 312.074005 56500.0 327.098114 9459.0 356.136719 593158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108246 PEPMASS=358.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(5-hydroxy-7-methyl(4-hydro-1,2,4-triazolo[1,5-a]pyrimi din-6-yl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2c(C)nc3ncnn3c2O)cc1OCC INCHI=InChI=1S/C17H19N5O4/c1-4-25-12-7-6-11(8-13(12)26-5-2)15(23)21-14-10(3)20-17-18-9-19-22(17)16(14)24/h6-9,24H,4-5H2,1-3H3,(H,21,23) INCHIAUX=WSEYCFRTHRBUAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108246 SCANS=5812 86.690361 2810.0 123.066338 3649.0 136.226822 2953.0 137.023346 252863.0 149.624237 2903.0 157.989044 3817.0 165.054672 992260.0 192.392838 4320.0 193.085953 4225535.0 193.782547 4184.0 194.089249 4801.0 226.035156 3090.0 277.652161 2988.0 296.07486 3352.0 312.108459 11632.0 335.077362 13859.0 340.140106 216105.0 353.088715 3399.0 358.15094 166815.0 358.202393 6131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108247 PEPMASS=380.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(5-hydroxy-7-methyl(4-hydro-1,2,4-triazolo[1,5-a]pyrimi din-6-yl))carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2c(C)nc3ncnn3c2O)cc1OCC INCHI=InChI=1S/C17H19N5O4/c1-4-25-12-7-6-11(8-13(12)26-5-2)15(23)21-14-10(3)20-17-18-9-19-22(17)16(14)24/h6-9,24H,4-5H2,1-3H3,(H,21,23) INCHIAUX=WSEYCFRTHRBUAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108247 SCANS=5813 50.755402 2873.0 52.331409 2752.0 91.119072 2902.0 91.832817 2998.0 104.297699 4020.0 137.023193 16623.0 165.054352 31246.0 166.055771 3197.0 169.539719 3469.0 193.085922 105831.0 208.916718 3376.0 336.072815 3832.0 340.139038 32642.0 378.223022 6215.0 380.132538 7282477.0 382.056946 5943.0 391.19165 3357.0 398.141998 96230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108248 PEPMASS=713.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(5-hydroxy-7-methyl(4-hydro-1,2,4-triazolo[1,5-a]pyrimi din-6-yl))carboxamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2c(C)nc3ncnn3c2O)cc1OCC INCHI=InChI=1S/C17H19N5O4/c1-4-25-12-7-6-11(8-13(12)26-5-2)15(23)21-14-10(3)20-17-18-9-19-22(17)16(14)24/h6-9,24H,4-5H2,1-3H3,(H,21,23) INCHIAUX=WSEYCFRTHRBUAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108248 SCANS=5814 55.091389 2876.0 58.226219 2543.0 59.818508 2772.0 60.54908 3952.0 61.805111 3191.0 73.96666 3069.0 82.415558 3038.0 89.337196 3026.0 92.393547 3406.0 163.050049 140447.0 190.037048 13605.0 298.05777 6245.0 312.074341 36723.0 327.097382 7628.0 356.136658 668124.0 374.034821 3629.0 588.006104 3332.0 656.149719 4163.0 682.603699 3265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108249 PEPMASS=403.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-3-(trifluoromethyl)(2H-3,4,5,6,7,3a-hexahydroindazol-2-yl) 3,4,5-tri methoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc(OC)c1OC INCHI=InChI=1S/C18H21F3N2O5/c1-26-13-8-10(9-14(27-2)15(13)28-3)16(24)23-17(25,18(19,20)21)11-6-4-5-7-12(11)22-23/h8-9,11,25H,4-7H2,1-3H3 INCHIAUX=ZAGYMEMGJYEJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108249 SCANS=5815 55.736568 2583.0 60.534439 2906.0 65.492149 3017.0 73.94677 2996.0 79.054283 13699.0 81.069702 5494.0 90.250313 2718.0 92.371101 2688.0 104.945183 2755.0 106.799118 2825.0 109.064453 14749.0 113.02317 4972.0 124.051651 15518.0 128.046249 12414.0 139.075241 32913.0 141.01799 11312.0 148.764969 2940.0 151.038742 4478.0 152.046265 43885.0 156.041748 27853.0 185.081635 4695.0 195.065033 4372616.0 196.068069 4031.0 385.135559 14671.0 403.147247 62322.0 403.243378 7105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108250 PEPMASS=385.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-3-(trifluoromethyl)(2H-3,4,5,6,7,3a-hexahydroindazol-2-yl) 3,4,5-tri methoxyphenyl ketone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc(OC)c1OC INCHI=InChI=1S/C18H21F3N2O5/c1-26-13-8-10(9-14(27-2)15(13)28-3)16(24)23-17(25,18(19,20)21)11-6-4-5-7-12(11)22-23/h8-9,11,25H,4-7H2,1-3H3 INCHIAUX=ZAGYMEMGJYEJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108250 SCANS=5816 53.039001 5544.0 53.209419 2280.0 59.79702 3048.0 66.294228 2555.0 66.741707 2363.0 78.666641 2744.0 79.054443 15651.0 81.0336 5681.0 81.070053 10380.0 96.057167 10562.0 99.957321 2448.0 109.064697 17164.0 111.080299 4638.0 122.035896 10269.0 124.051857 17559.0 128.046906 5573.0 136.20874 3128.0 139.075134 43268.0 141.017899 10603.0 152.046539 46885.0 156.041611 16517.0 184.036636 3516.0 195.065079 2279422.0 210.71315 4340.0 218.223999 3032.0 245.573044 2791.0 365.99408 2602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108251 PEPMASS=396.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=benzo[d]furan-2-yl-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C25H17NO4/c1-15-12-18(26-24(27)23-14-17-7-3-4-8-21(17)29-23)10-11-19(15)20-13-16-6-2-5-9-22(16)30-25(20)28/h2-14H,1H3,(H,26,27) INCHIAUX=MPBPMDGZIQBQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108251 SCANS=5817 66.316071 3530.0 73.804001 2643.0 74.335632 2751.0 89.038643 7497.0 91.048141 4728.0 91.05423 82189.0 104.301537 3257.0 107.048637 4455.0 119.048927 110960.0 145.028168 626877.0 156.043411 5595.0 159.043228 3021.0 179.084991 6420.0 186.756668 3103.0 191.084518 6593.0 194.095444 3508.0 197.095505 20350.0 200.654572 3406.0 206.09671 6922.0 207.080566 4401.0 216.081039 4350.0 219.066574 3697.0 222.09082 45150.0 223.073395 10181.0 225.089691 3809.0 234.090805 102024.0 234.116028 6220.0 235.075104 147071.0 250.085632 507614.0 253.085297 13395.0 263.081909 3994.0 274.084564 4392.0 278.080475 297516.0 290.080414 4040.0 322.121246 6269.0 334.122955 4168.0 340.13269 18026.0 350.116028 31102.0 365.37854 3438.0 368.128448 38787.0 378.11145 184316.0 396.122009 3951929.0 414.132111 62514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108252 PEPMASS=418.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=benzo[d]furan-2-yl-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C25H17NO4/c1-15-12-18(26-24(27)23-14-17-7-3-4-8-21(17)29-23)10-11-19(15)20-13-16-6-2-5-9-22(16)30-25(20)28/h2-14H,1H3,(H,26,27) INCHIAUX=MPBPMDGZIQBQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108252 SCANS=5818 52.987801 3362.0 56.526699 3152.0 63.25771 3260.0 73.877647 2886.0 74.19294 2916.0 82.406807 4109.0 85.639053 2967.0 157.990967 3621.0 357.788239 3410.0 415.896515 7180.0 417.09845 6690.0 418.103943 9845951.0 420.326355 6647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108253 PEPMASS=394.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=benzo[d]furan-2-yl-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C25H17NO4/c1-15-12-18(26-24(27)23-14-17-7-3-4-8-21(17)29-23)10-11-19(15)20-13-16-6-2-5-9-22(16)30-25(20)28/h2-14H,1H3,(H,26,27) INCHIAUX=MPBPMDGZIQBQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108253 SCANS=5819 55.172932 3409.0 61.358559 2619.0 66.759651 3125.0 82.419418 3478.0 84.550468 2824.0 93.034637 3771.0 93.2444 2803.0 104.312897 4787.0 107.050232 33690.0 109.244942 3008.0 117.034576 1863240.0 118.680573 3120.0 121.080544 3400.0 133.029144 5861.0 142.390717 3161.0 161.024506 64962.0 172.040222 64161.0 180.508713 2940.0 189.931595 5291.0 208.573639 9172.0 232.076767 59110.0 248.072128 36067.0 258.056335 24335.0 260.071899 12471.0 274.050598 23418.0 276.066467 552985.0 300.06604 4355.0 303.250427 5042.0 348.103668 5539.0 366.113251 48389.0 394.108582 3733385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108254 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-DIHYDROXYACETOPHENONE CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108254 SCANS=5820 50.767601 2690.0 52.924561 2922.0 54.16272 2519.0 55.940861 2063.0 63.0028 5257.0 65.035583 4415.0 65.039307 109559.0 79.880783 2528.0 91.01899 47252.0 92.72982 2831.0 106.985977 2758.0 106.993423 44051.0 107.050453 136455.0 109.029678 400804.0 115.288696 2448.0 122.959579 13009.0 129.744095 2413.0 133.029831 44362.0 135.009064 219524.0 151.040298 3428671.0 153.019501 92897.0 168.834152 2426.0 215.122223 3195.0 220.76857 2512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108255 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-DIHYDROXYACETOPHENONE CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108255 SCANS=5821 65.039284 3286546.0 68.599136 85745.0 80.434509 89693.0 82.183594 88959.0 82.402733 111768.0 91.018913 1883606.0 92.381477 127731.0 97.477127 92908.0 104.288116 90201.0 107.042686 167489.0 107.050392 3835934.0 107.789703 90110.0 108.380501 105665.0 109.029617 11454442.0 109.534126 116430.0 118.655258 132544.0 120.126984 91788.0 133.029694 1398853.0 135.009018 6891467.0 136.01593 116203.0 151.040298 86602024.0 153.019577 1887124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108256 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-DIHYDROXYACETOPHENONE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108256 SCANS=5822 58.16732 61084.0 92.34938 89810.0 93.034126 118746.0 101.01622 64975.0 104.25518 82838.0 107.049622 1776339.0 111.044647 665634.0 111.968498 79328.0 112.297028 66552.0 125.060547 82594.0 135.044235 10362989.0 136.172058 96939.0 153.054794 48327884.0 157.928879 76099.0 169.421082 73033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108257 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-DIHYDROXYACETOPHENONE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108257 SCANS=5823 53.341339 2504.0 55.934978 2450.0 56.96537 11124.0 70.202682 2837.0 70.94207 51432.0 70.958076 25266.0 72.937683 2342.0 77.582809 2685.0 84.959732 3860.0 88.952477 17212.0 88.968437 3369.0 92.3591 2758.0 93.069893 4492.0 107.04895 107605.0 107.085472 3270.0 111.043892 49337.0 111.080063 3518.0 111.968224 126182.0 111.984367 5722.0 113.963753 5046.0 123.008018 4042.0 129.978912 47898.0 130.016678 15586.0 130.045944 3942.0 135.043869 802369.0 153.054443 3671942.0 155.730103 2727.0 162.947388 2825.0 202.094208 2569.0 279.473175 2483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108258 PEPMASS=263.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108258 SCANS=5824 53.2766 2599.0 53.388569 2854.0 57.034191 10843.0 59.01334 13569.0 66.187721 2725.0 69.034241 5371.0 70.707108 3019.0 71.013512 41834.0 71.050148 5031.0 73.955498 2855.0 83.049911 16676.0 85.029266 11371.0 93.070831 2848.0 95.04995 15550.0 97.023102 3820.0 97.029518 68351.0 97.065819 10695.0 104.29306 2864.0 105.070839 5430.0 107.050087 18899.0 108.057907 33347.0 109.029488 56133.0 109.065697 18636.0 111.045113 115828.0 111.081467 15319.0 113.060722 70025.0 119.08622 12923.0 121.065613 24746.0 122.037193 16165.0 123.045677 5614.0 123.081627 55438.0 124.052521 11612.0 125.060661 76329.0 125.096893 5364.0 135.081238 18611.0 136.052887 105098.0 137.060501 17886.0 137.097366 11923.0 138.068527 78709.0 139.040176 4260.0 139.076401 268623.0 147.08139 3361.0 148.052704 27705.0 149.060364 24369.0 151.07634 607672.0 152.047668 60721.0 152.084152 505270.0 153.091904 100578.0 155.988083 2490.0 159.118286 19900.0 161.097076 68869.0 161.567215 2902.0 163.076324 96792.0 163.113327 2731.0 165.056686 3860.0 167.070511 26999.0 170.058029 12671.0 175.076797 4663.0 175.112946 6315.0 176.928635 3971.0 177.092026 3665.0 177.128891 4546.0 179.106873 2675.0 181.047943 2505.0 183.118835 5182.0 185.096924 6732.0 186.104523 14202.0 188.084747 11655.0 189.091904 14099.0 189.127747 3816.0 191.142181 2786.0 194.937927 3089.0 195.064484 3739.0 199.11499 2516.0 200.723053 2688.0 201.128387 329606.0 203.107468 71471.0 204.115387 576798.0 209.583252 9680.0 216.921875 4692.0 219.138885 1081453.0 236.106018 11247.0 245.11853 12951.0 248.10527 11403.0 262.927063 11825.0 263.128784 727362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108259 PEPMASS=287.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108259 SCANS=5825 88.261948 2830.0 101.953484 2698.0 106.936081 2255.0 117.116386 2653.0 118.648857 3686.0 123.190521 3184.0 245.929672 5931.0 263.907104 6073.0 263.942078 18636.0 269.114014 17386.0 285.868652 3722.0 287.124939 5455790.0 288.388885 4981.0 305.133453 4037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108260 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108260 SCANS=5826 55.05481 6869.0 57.07032 12823.0 59.04977 4249.0 65.039093 13832.0 66.744713 4695.0 67.054642 20855.0 69.033836 272370.0 69.070236 7721.0 70.232018 3074.0 79.021797 3412.0 79.054382 25941.0 81.070053 72519.0 83.049347 307934.0 87.044441 5948.0 91.054153 40287.0 92.379784 6168.0 93.033539 31487.0 93.069946 85916.0 95.049263 41931.0 95.085426 7871.0 97.028427 160688.0 97.064934 15822.0 105.069893 57484.0 107.049309 7522.0 107.085457 110152.0 109.028351 313431.0 109.064743 200996.0 109.101158 40004.0 111.043953 108632.0 111.080559 16013.0 113.059563 4077.0 115.054497 3847.0 117.069801 27324.0 119.049217 3255.0 119.085587 111812.0 121.028351 76903.0 121.064659 261547.0 121.101143 82019.0 122.07193 3999.0 123.044037 6714.0 123.079933 28969.0 125.059677 16920.0 127.038788 3939.0 128.062103 12258.0 129.069809 11994.0 131.085556 112871.0 131.096588 5036.0 132.057068 5076.0 133.064804 18189.0 133.101166 112184.0 135.044418 5354.0 135.080353 374078.0 135.117264 4796.0 136.088623 4016.0 136.211105 5017.0 137.059525 160010.0 137.095917 62789.0 139.039261 65218.0 139.075668 7893.0 141.070038 6380.0 142.077759 5274.0 143.085144 47435.0 144.093201 32097.0 145.064621 109795.0 145.101044 93730.0 147.080261 68784.0 149.060318 30260.0 149.096008 466782.0 150.103836 100632.0 150.117203 3573.0 151.075348 22437.0 151.111771 97662.0 153.090729 42232.0 155.085297 27429.0 156.093185 4637.0 157.101059 38382.0 158.072403 4563.0 158.108978 72984.0 159.080429 159797.0 159.116714 411927.0 160.088608 34848.0 161.095901 107891.0 161.132172 4636.0 163.075211 547066.0 163.110489 54967.0 165.090759 55881.0 167.084976 3857.0 168.093048 30272.0 169.101105 28885.0 170.108978 95940.0 171.080673 18359.0 171.116943 6791.0 172.088043 121786.0 173.060532 25043.0 173.096161 475611.0 173.132324 781149.0 175.075027 24994.0 175.111832 15320.0 175.148499 16795.0 177.091187 22590.0 177.127365 20821.0 178.0793 3712.0 181.064865 7791.0 183.116714 158823.0 183.134232 6915.0 185.095413 16528.0 185.132599 79576.0 186.103775 235785.0 186.926971 7559.0 187.111572 2203234.0 188.119415 6661.0 189.090836 67323.0 189.127487 7462.0 191.070068 772432.0 191.143265 7762.0 193.100708 27126.0 196.087997 69279.0 199.074509 6996.0 201.127197 1875824.0 203.143082 54646.0 205.086273 19709.0 205.122086 276265.0 211.111343 261241.0 214.098221 55214.0 219.137741 214233.0 229.122055 2451990.0 246.969391 12702.0 247.132538 3092248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108261 PEPMASS=263.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108261 SCANS=5827 51.547649 2436.0 57.034 2974.0 63.853539 2687.0 66.756447 2503.0 71.013382 10170.0 83.049599 3696.0 90.73671 2186.0 92.39637 3101.0 95.049606 3390.0 97.02935 14904.0 104.296898 2484.0 104.309303 2797.0 107.050667 2623.0 108.057732 10200.0 109.029167 11516.0 109.065727 2719.0 111.044968 17801.0 113.060837 10773.0 113.292976 2195.0 115.500893 2349.0 121.066017 2615.0 123.081543 11166.0 125.060768 16813.0 135.081131 3294.0 136.053085 19144.0 137.060516 2845.0 138.068924 11896.0 139.03949 2294.0 139.076584 61526.0 149.06073 3141.0 151.076447 125544.0 152.047623 12228.0 152.084396 108484.0 153.092072 24847.0 159.11734 2248.0 161.09729 11042.0 163.076492 19057.0 166.522018 2543.0 167.070602 3220.0 201.128677 77072.0 203.107635 13069.0 204.11554 138267.0 216.922546 2600.0 219.104187 18802.0 219.139038 262157.0 228.481613 2645.0 245.118332 2537.0 263.095459 7564.0 263.128784 222083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108262 PEPMASS=287.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108262 SCANS=5828 50.294182 2614.0 51.745811 2360.0 62.719238 2159.0 70.604523 2118.0 72.469704 2356.0 112.655952 2229.0 118.339447 2210.0 137.987976 2370.0 138.764542 2752.0 167.563156 2373.0 192.096329 2606.0 210.993988 3736.0 222.235413 2739.0 263.903717 9657.0 287.124847 2239216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108263 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108263 SCANS=5829 51.550671 3014.0 55.054482 4110.0 57.070271 2957.0 58.110611 2582.0 59.04911 2738.0 67.054459 4905.0 69.029961 4595.0 69.033813 85857.0 79.054024 10605.0 81.070183 19555.0 83.049347 93187.0 88.326057 2754.0 91.054611 10278.0 92.381783 3163.0 93.03344 5322.0 93.069923 25327.0 95.049263 10066.0 95.085571 4686.0 97.028473 56053.0 99.0439 3158.0 104.288971 4103.0 105.069862 17843.0 107.049042 2795.0 107.085297 31320.0 109.028214 83192.0 109.064728 63450.0 109.101151 4795.0 111.043793 33387.0 117.069313 5830.0 118.6567 3045.0 119.085449 32802.0 121.028389 20979.0 121.064629 76601.0 121.101021 22356.0 123.044258 2783.0 123.080292 10920.0 125.059639 4500.0 129.068954 3465.0 129.99733 2840.0 131.085266 30434.0 133.065094 4380.0 133.100983 33212.0 135.080246 109766.0 137.05954 45271.0 137.096069 22739.0 139.039032 22507.0 143.085709 6374.0 144.092621 6177.0 145.06485 29333.0 145.100723 26759.0 147.080597 23989.0 149.095993 151893.0 149.109268 5708.0 150.104111 28560.0 151.075394 3939.0 151.111282 26560.0 153.090668 12900.0 155.085205 6138.0 157.100922 15341.0 158.109222 20255.0 159.080231 48369.0 159.116592 123892.0 160.088654 5565.0 161.095856 31191.0 163.075165 179882.0 163.111298 20511.0 165.090714 16823.0 168.092239 11276.0 169.100876 4115.0 170.108688 25675.0 171.079361 3607.0 172.087891 42155.0 173.058868 4578.0 173.096146 148697.0 173.132233 230483.0 175.075012 4533.0 175.14856 3561.0 177.091278 4888.0 177.12709 4885.0 181.32547 2754.0 183.116684 56701.0 185.09581 5465.0 185.132095 24986.0 186.103653 72810.0 187.111465 672676.0 189.090302 19204.0 191.070023 236062.0 191.142929 3029.0 193.100677 5428.0 196.087921 17560.0 201.12709 534436.0 203.142761 17794.0 205.086548 3550.0 205.122009 77435.0 211.111542 86937.0 214.097885 20103.0 219.137848 64232.0 229.121964 685896.0 247.13237 982952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108264 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108264 SCANS=5830 57.070301 49227.0 59.049549 34631.0 60.761452 3230.0 67.054619 15164.0 68.99762 6206.0 69.033821 46858.0 69.070343 4854.0 79.054558 13213.0 81.070183 13192.0 83.049347 181507.0 83.085693 19832.0 85.028572 7379.0 85.065048 14636.0 91.054413 14550.0 93.069847 55839.0 95.049179 65996.0 95.08551 22565.0 97.028519 14947.0 97.06485 63086.0 99.044067 5039.0 101.059471 3300.0 104.289307 3669.0 105.06987 29247.0 105.662697 2979.0 107.049202 6054.0 107.085358 112913.0 109.028473 30055.0 109.064713 127499.0 109.100922 35576.0 111.043922 121921.0 111.080276 83978.0 113.023407 7030.0 113.059647 206715.0 117.069527 34805.0 119.049103 4062.0 119.085472 163385.0 121.028526 5825.0 121.064682 207928.0 121.101311 43455.0 123.043404 12782.0 123.080383 48508.0 123.456284 3900.0 125.059509 22603.0 125.095787 45376.0 127.038643 4515.0 127.075363 5413.0 129.070389 3095.0 131.085571 19707.0 133.064453 6749.0 133.100784 31232.0 135.080322 405168.0 135.116577 44190.0 136.217316 3820.0 137.059616 16938.0 137.096085 42515.0 139.038712 37237.0 139.075073 34862.0 143.085526 13291.0 145.064819 88849.0 145.101212 37799.0 147.080276 77485.0 149.059692 71730.0 149.095932 79044.0 149.132416 3931.0 151.075287 136568.0 153.053619 4756.0 153.090897 250455.0 153.12822 6248.0 155.085983 3509.0 155.106842 15902.0 157.101227 15862.0 158.109589 7043.0 159.080688 31712.0 159.116608 91475.0 160.088394 14462.0 161.059326 12561.0 161.096252 81065.0 161.131989 12762.0 163.075226 622093.0 163.110825 70532.0 165.090881 90946.0 167.069427 6169.0 170.108688 24550.0 172.088348 19084.0 173.05986 29498.0 173.096619 37351.0 173.132431 148279.0 175.111282 5402.0 175.147537 7262.0 177.091003 15620.0 177.127258 80249.0 181.085678 335007.0 183.116974 39177.0 185.131943 46362.0 186.103668 28979.0 187.111542 278733.0 189.090897 39331.0 189.126358 5014.0 191.070084 212225.0 191.143097 16615.0 196.088928 4127.0 201.127182 321938.0 203.142868 42313.0 205.10527 5145.0 205.122025 325888.0 207.101166 40810.0 209.080597 724937.0 211.111511 36033.0 219.137711 262773.0 227.089966 10972.0 229.122055 403626.0 237.147369 4658.0 247.132492 1135179.0 250.10701 5753.0 265.143005 2277839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108265 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108265 SCANS=5831 55.05476 2585.0 57.070259 17285.0 59.04937 11004.0 60.47863 2330.0 67.05439 3754.0 67.19973 2496.0 69.033859 19694.0 69.070297 2743.0 71.049477 2778.0 73.949593 2717.0 79.054359 4038.0 82.686401 2185.0 83.049294 63768.0 83.085762 3012.0 85.064789 3458.0 91.054222 3256.0 93.069893 13135.0 95.049072 27059.0 95.085388 3593.0 97.028374 2984.0 97.064743 19838.0 105.069923 10112.0 107.085541 37013.0 109.027428 2808.0 109.064636 52791.0 109.100967 14474.0 111.044167 33883.0 111.080353 30199.0 113.022888 3713.0 113.059486 54833.0 117.069557 13004.0 118.651756 3312.0 119.085297 49957.0 121.064613 60100.0 121.1007 11129.0 123.080276 19535.0 125.059502 4899.0 125.096001 14074.0 127.074409 3355.0 131.085327 9973.0 133.066101 3191.0 133.100891 10783.0 135.080246 134144.0 135.116821 16030.0 137.05899 3774.0 137.095917 15037.0 139.038544 12901.0 139.075012 10174.0 140.141891 2266.0 145.064682 32964.0 145.101074 15761.0 147.080261 18901.0 149.059677 26219.0 149.096039 13810.0 151.075104 52990.0 153.090683 76298.0 155.070038 3203.0 157.101181 3286.0 158.109192 3327.0 159.080246 4072.0 159.116898 28741.0 160.088959 2851.0 161.058716 2497.0 161.096436 24442.0 161.13269 3682.0 163.075119 199389.0 163.110611 21888.0 165.090759 27295.0 170.108734 6027.0 171.08046 3040.0 172.088638 3642.0 173.059494 4686.0 173.096283 3678.0 173.132095 42573.0 175.148331 3094.0 177.090759 3369.0 177.127441 31354.0 181.085556 107987.0 181.123657 3063.0 183.116974 4842.0 185.13205 13930.0 186.103943 5573.0 187.11145 69313.0 189.090698 11256.0 191.070099 62774.0 201.127167 75743.0 203.142197 5661.0 205.121964 108126.0 207.100677 13157.0 209.080505 255149.0 211.112381 9409.0 219.13768 79187.0 229.121964 111906.0 247.132339 299949.0 265.142792 796977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108266 PEPMASS=527.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108266 SCANS=5832 50.04303 2592.0 52.554501 2883.0 57.652111 3343.0 64.433388 2845.0 66.750702 3509.0 66.983849 2785.0 67.389816 2544.0 71.013542 23998.0 85.029701 4084.0 92.386597 3046.0 95.050301 5605.0 97.023697 3339.0 97.029541 36887.0 97.066032 3574.0 104.295227 3206.0 107.050613 5291.0 108.058228 21494.0 109.029457 14203.0 111.04525 38007.0 111.081749 4751.0 113.060982 40123.0 121.065422 3569.0 123.043839 3763.0 123.08181 28293.0 124.053009 2911.0 125.060852 28379.0 130.114349 3554.0 136.052811 30042.0 137.061554 5020.0 138.068817 20572.0 139.076477 129069.0 148.051987 3613.0 149.060776 11558.0 151.076538 318555.0 152.047821 34674.0 152.084305 183622.0 153.092056 62530.0 157.991974 3601.0 159.117371 4453.0 161.097076 20144.0 163.076141 28088.0 167.071091 11377.0 201.128601 89303.0 203.107178 6528.0 204.115677 136361.0 207.763748 20206.0 219.139114 330711.0 263.128998 1745315.0 319.678619 3225.0 527.264832 43172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108267 PEPMASS=527.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108267 SCANS=5833 71.013733 3193.0 74.095139 2913.0 83.211853 2653.0 97.02961 5745.0 102.94487 2393.0 108.05806 10991.0 109.029587 3358.0 111.045052 12155.0 113.061012 11432.0 123.081337 4452.0 125.060493 4522.0 136.052658 5591.0 136.233521 3229.0 137.036346 2910.0 138.067505 3953.0 139.076279 42803.0 151.076477 89927.0 152.047455 5164.0 152.084381 47744.0 153.092148 17679.0 158.003113 2972.0 161.09639 4612.0 163.076462 6563.0 201.128021 27835.0 204.115921 40067.0 212.516647 3328.0 219.139175 103187.0 263.128906 587721.0 295.107635 2955.0 413.725311 3448.0 423.646637 3166.0 527.26239 19529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108268 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitri le CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1 INCHI=InChI=1S/C16H16N4O3/c1-8-13-14(9-4-10(21-2)6-11(5-9)22-3)12(7-17)15(18)23-16(13)20-19-8/h4-6,14H,18H2,1-3H3,(H,19,20) INCHIAUX=BTSYQAFRWYWCHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108268 SCANS=5834 51.868591 3171.0 82.399277 4297.0 91.054466 33173.0 92.381157 4014.0 99.055267 38795.0 104.285843 3538.0 118.659264 3706.0 124.05056 11453.0 137.059052 8851.0 139.075165 3874.0 149.023163 15420.0 150.066849 9490.0 157.978439 3149.0 160.076019 3747.0 164.070801 12053.0 172.06282 11333.0 175.06102 76626.0 188.07045 4234.0 190.098999 11958.0 200.056168 18670.0 200.0746 25984.0 210.065598 4333.0 214.944702 3061.0 215.081329 824337.0 216.089951 19676.0 217.096985 294338.0 218.094894 40865.0 230.082825 16820.0 231.110825 3504.0 232.084274 3837.0 233.091705 19690.0 238.059341 3798.0 239.093933 4088.0 240.052322 6947.0 240.077484 4083.0 241.085815 13235.0 247.107285 938407.0 248.115158 202282.0 248.900482 12598.0 250.083405 20898.0 253.095825 3776.0 254.091736 18368.0 255.07576 78674.0 255.103973 3726.0 258.087463 33387.0 265.084625 3910.0 266.091095 6976.0 266.910919 5399.0 267.087372 5981.0 268.108948 6945.0 269.092407 5006.0 270.123138 5430.0 271.094666 26253.0 272.102203 4918.0 273.111298 89427.0 281.105621 41904.0 282.111511 17560.0 286.118073 597253.0 296.102142 160512.0 298.105347 5110.0 313.128815 3180666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108269 PEPMASS=335.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitri le CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1 INCHI=InChI=1S/C16H16N4O3/c1-8-13-14(9-4-10(21-2)6-11(5-9)22-3)12(7-17)15(18)23-16(13)20-19-8/h4-6,14H,18H2,1-3H3,(H,19,20) INCHIAUX=BTSYQAFRWYWCHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108269 SCANS=5835 50.16684 2056.0 50.69022 2071.0 60.259682 2084.0 73.675034 2372.0 75.188911 2595.0 80.894096 2323.0 82.401291 2679.0 100.096268 2508.0 106.434486 2104.0 118.660004 2492.0 192.624908 2353.0 335.110718 884413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108270 PEPMASS=311.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitri le CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1 INCHI=InChI=1S/C16H16N4O3/c1-8-13-14(9-4-10(21-2)6-11(5-9)22-3)12(7-17)15(18)23-16(13)20-19-8/h4-6,14H,18H2,1-3H3,(H,19,20) INCHIAUX=BTSYQAFRWYWCHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108270 SCANS=5836 52.260311 2148.0 53.963661 2044.0 56.947811 2372.0 61.641411 2445.0 65.014023 39615.0 73.969963 2636.0 75.947304 2293.0 82.41494 2852.0 92.398193 3055.0 104.304657 2743.0 111.470909 2126.0 118.679153 2477.0 146.961411 30215.0 165.920059 2219.0 173.047058 40673.0 174.956161 186933.0 242.943298 33758.0 270.984955 2547.0 281.067535 9987.0 284.1073 3888.0 296.091553 72931.0 310.996643 13608.0 311.115112 843734.0 363.909332 2407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108271 PEPMASS=377.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc4ccccc4oc3=O)c2c1 INCHI=InChI=1S/C22H20N2O4/c1-13-16(17-12-15(27-2)7-8-19(17)24-13)9-10-23-21(25)18-11-14-5-3-4-6-20(14)28-22(18)26/h3-8,11-12,24H,9-10H2,1-2H3,(H,23,25) INCHIAUX=KXBZBBGZKWRRHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108271 SCANS=5837 53.940121 2824.0 61.309231 2757.0 61.772572 3468.0 73.973793 3012.0 80.599319 2984.0 82.19062 3149.0 82.418602 4168.0 143.073624 6343.0 145.088348 6635.0 147.081009 7607.0 156.080826 12745.0 157.089005 58532.0 158.096054 31557.0 162.091232 24804.0 172.039383 7926.0 172.075562 3508.0 173.083618 342532.0 174.090897 25609.0 175.09436 19871.0 176.108475 4011.0 186.092911 4557.0 187.09935 35286.0 188.107101 9360273.0 190.049759 13397.0 191.03392 50933.0 216.065445 93970.0 225.43454 3848.0 248.552582 3621.0 280.236359 3099.0 296.038208 3391.0 296.328094 3987.0 359.138336 16511.0 360.122467 4444.0 377.149475 2415503.0 391.775238 4347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108272 PEPMASS=399.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc4ccccc4oc3=O)c2c1 INCHI=InChI=1S/C22H20N2O4/c1-13-16(17-12-15(27-2)7-8-19(17)24-13)9-10-23-21(25)18-11-14-5-3-4-6-20(14)28-22(18)26/h3-8,11-12,24H,9-10H2,1-2H3,(H,23,25) INCHIAUX=KXBZBBGZKWRRHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108272 SCANS=5838 54.056992 3032.0 73.970154 5217.0 85.362343 2897.0 91.792267 2606.0 92.057182 2708.0 96.725998 3201.0 97.260307 3445.0 128.446335 3166.0 136.238571 3809.0 224.033249 3802.0 267.035797 3175.0 384.108215 29801.0 398.121582 3543.0 399.1315 6982731.0 401.196655 5638.0 401.253021 4128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108273 PEPMASS=245.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108273 SCANS=5839 52.47385 2571.0 58.029388 83208.0 58.032459 3766.0 70.029518 147211.0 72.008904 10034.0 72.045197 5215.0 74.02449 479825.0 80.343689 2302.0 98.024803 93883.0 104.287697 2478.0 114.019669 5903.0 116.035553 321635.0 116.050034 99615.0 116.363518 2426.0 126.732826 2536.0 130.06633 13037.0 142.066238 15265.0 157.96582 2509.0 157.981033 3202.0 159.092072 25111.0 160.02536 2998.0 167.469635 3050.0 180.98967 103503.0 183.09317 12003.0 186.056564 14313.0 201.103516 93848.0 203.082901 953397.0 240.245468 2705.0 245.093445 1488611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108274 PEPMASS=247.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108274 SCANS=5840 65.753357 2883.0 73.943047 3215.0 79.074799 2922.0 88.039413 44078.0 116.871071 3294.0 118.065071 41074.0 120.491127 3394.0 130.049728 35065.0 130.065018 738238.0 132.080612 141601.0 142.065369 16071.0 143.072983 6487.0 144.080688 67773.0 146.059875 352871.0 156.080643 7191.0 158.083771 22858.0 159.091537 1680821.0 160.075272 54501.0 168.917282 20058.0 168.990768 12819.0 169.076111 42546.0 170.046616 3958.0 170.059723 196615.0 174.091232 25165.0 183.091156 48563.0 184.075134 62754.0 186.927673 41761.0 187.001465 32558.0 187.086273 389086.0 188.070328 2328230.0 201.102005 2481324.0 201.50679 2931.0 205.096863 923214.0 209.943878 4437.0 211.086197 88391.0 229.096756 395181.0 230.080948 35920.0 246.931366 12603.0 247.002258 4423.0 247.107254 282619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108275 PEPMASS=269.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-tryptophan CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108275 SCANS=5841 65.257011 2218.0 68.85791 2476.0 112.394867 2208.0 117.404427 2689.0 153.347839 2228.0 157.412796 2658.0 181.073166 46139.0 182.059784 2173.0 210.053329 4122.0 227.078445 27505.0 251.078659 5844.0 269.089203 2636050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108276 PEPMASS=491.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-tryptophan CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108276 SCANS=5842 70.029533 32620.0 74.024467 98116.0 82.402969 3433.0 97.832916 2768.0 98.024651 10685.0 111.349586 2877.0 116.035393 82547.0 116.050232 13586.0 139.032623 2745.0 140.79425 2940.0 187.385681 2722.0 201.1026 23493.0 203.08252 231785.0 208.956711 4048.0 208.977036 5809.0 245.093216 1992073.0 270.310822 3266.0 274.170776 3620.0 334.596741 2683.0 491.193726 6175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108277 PEPMASS=265.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(1,2,3,4-tetrahydrobeta-carbolinyl)phenol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1 INCHI=InChI=1S/C17H16N2O/c20-12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17/h1-8,16,18-20H,9-10H2 INCHIAUX=QENZPDLDEMHHOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108277 SCANS=5843 54.01342 2729.0 57.119671 3195.0 66.479492 2565.0 74.843887 3167.0 86.752579 3011.0 104.309258 2946.0 107.049362 18582.0 118.064934 3381.0 118.685043 3414.0 119.050133 4625.0 122.060066 23049.0 130.064987 55789.0 131.049225 28155.0 142.064209 3152.0 144.080719 100948.0 159.091583 69309.0 171.091751 14867.0 180.082031 3567.0 195.081451 4338.0 208.11171 5550.0 209.096573 3999.0 217.0896 3349.0 218.095673 30260.0 219.081116 17220.0 220.075455 6030.0 220.112396 2979.0 221.083847 36919.0 222.091125 1962618.0 230.096848 7046.0 234.091125 18636.0 236.106644 4357339.0 246.090698 5181.0 248.106598 553484.0 265.133118 668686.0 267.049774 3035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108278 PEPMASS=263.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(1,2,3,4-tetrahydrobeta-carbolinyl)phenol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1 INCHI=InChI=1S/C17H16N2O/c20-12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17/h1-8,16,18-20H,9-10H2 INCHIAUX=QENZPDLDEMHHOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108278 SCANS=5844 60.55584 2119.0 66.38369 1865.0 71.795403 2602.0 75.926781 2171.0 88.443047 2189.0 92.402924 2959.0 92.928932 4623.0 93.034737 12510.0 100.926117 2813.0 128.747787 2237.0 134.652466 2153.0 136.248474 2149.0 159.743164 2204.0 169.077347 216971.0 188.316635 2397.0 206.863083 3065.0 232.076401 37184.0 233.084717 44130.0 234.09227 3517.0 263.119476 226961.0 273.498871 2238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108279 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=theophylline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc[nH]c2n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108279 SCANS=5845 69.045357 901210.0 76.189743 155187.0 89.887817 147721.0 96.056023 2158313.0 112.927872 186076.0 124.050713 37751856.0 137.08223 687555.0 142.060944 1405142.0 181.071976 178505440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108280 PEPMASS=179.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=theophylline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc[nH]c2n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108280 SCANS=5846 63.968441 106177.0 64.663963 112356.0 66.095322 112245.0 66.744164 124268.0 67.181938 127450.0 69.197144 106976.0 82.399612 114083.0 94.041313 124863.0 104.322807 128571.0 122.036163 4304915.0 134.988144 156989.0 140.046692 757342.0 164.034225 13864710.0 179.057709 128477320.0 199.922928 123158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108281 PEPMASS=203.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=theophylline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc[nH]c2n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108281 SCANS=5847 66.41481 31683.0 66.734818 36761.0 70.025528 31344.0 70.583153 30630.0 71.517357 37756.0 77.845047 31503.0 82.387451 31078.0 92.367958 44967.0 116.895844 30834.0 140.89122 29326.0 141.764389 31013.0 146.926498 38366.0 203.053894 7997133.0 217.219223 31923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108282 PEPMASS=491.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-adamantanyl-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}ace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H31ClN2O3/c1-17-24(13-27(33)31-29-14-18-9-19(15-29)11-20(10-18)16-29)25-12-23(35-2)7-8-26(25)32(17)28(34)21-3-5-22(30)6-4-21/h3-8,12,18-20H,9-11,13-16H2,1-2H3,(H,31,33) INCHIAUX=JOHIXLHDLHQWFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108282 SCANS=5848 51.023369 4064.0 67.054604 87800.0 69.070099 10317.0 70.519608 4556.0 77.038986 8087.0 79.054413 265527.0 81.070038 60006.0 86.999649 8977.0 90.976562 5625.0 91.054008 34585.0 93.069908 392500.0 105.069183 5290.0 107.085426 406320.0 129.010239 5360.0 135.116699 17038930.0 138.99437 2483638.0 139.019135 16131.0 140.991058 6382.0 160.074997 4665.0 174.09111 5642.0 176.14325 53232.0 209.865356 15008.0 214.546555 4574.0 245.773407 4255.0 296.04538 9297.0 303.209534 4891.0 312.078979 33960.0 314.09375 146516.0 355.083221 94877.0 357.100525 18917.0 467.901703 4887.0 491.208679 8630399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108283 PEPMASS=513.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-adamantanyl-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}ace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H31ClN2O3/c1-17-24(13-27(33)31-29-14-18-9-19(15-29)11-20(10-18)16-29)25-12-23(35-2)7-8-26(25)32(17)28(34)21-3-5-22(30)6-4-21/h3-8,12,18-20H,9-11,13-16H2,1-2H3,(H,31,33) INCHIAUX=JOHIXLHDLHQWFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108283 SCANS=5849 62.196629 2952.0 77.024673 3800.0 126.635094 3536.0 369.911591 4100.0 478.221436 4697.0 498.168793 8041.0 510.201782 15515.0 510.454956 4321.0 513.191101 12064652.0 516.21051 12630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108284 PEPMASS=525.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-adamantanyl-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}ace tamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H31ClN2O3/c1-17-24(13-27(33)31-29-14-18-9-19(15-29)11-20(10-18)16-29)25-12-23(35-2)7-8-26(25)32(17)28(34)21-3-5-22(30)6-4-21/h3-8,12,18-20H,9-11,13-16H2,1-2H3,(H,31,33) INCHIAUX=JOHIXLHDLHQWFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108284 SCANS=5850 51.430569 2423.0 60.18465 2351.0 66.766037 2986.0 80.563133 2577.0 82.427177 2493.0 98.600456 2965.0 102.136513 2898.0 112.984833 3322.0 124.365967 2646.0 134.998383 2324.0 156.987183 6035.0 225.341721 2837.0 227.402542 2835.0 234.698151 2155.0 247.695404 2520.0 267.582062 2638.0 348.079559 3318.0 359.335052 2721.0 524.976746 18248.0 525.174438 86766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108285 PEPMASS=535.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-adamantanyl-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}ace tamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H31ClN2O3/c1-17-24(13-27(33)31-29-14-18-9-19(15-29)11-20(10-18)16-29)25-12-23(35-2)7-8-26(25)32(17)28(34)21-3-5-22(30)6-4-21/h3-8,12,18-20H,9-11,13-16H2,1-2H3,(H,31,33) INCHIAUX=JOHIXLHDLHQWFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108285 SCANS=5851 60.560009 3398.0 63.089668 2312.0 70.977997 2435.0 85.185722 2389.0 92.929703 2372.0 112.985832 3803.0 154.99054 47400.0 158.029251 2645.0 194.923309 3277.0 262.912018 2668.0 330.897827 3822.0 334.134644 2988.0 351.20874 25853.0 398.8862 5583.0 534.976807 17224.0 535.201721 10979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108286 PEPMASS=542.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2, 6-dioxo(1,3,7-trihydropurin-8-ylthio)}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OC INCHI=InChI=1S/C26H28FN5O5S/c1-30-23-22(24(34)31(2)26(30)35)32(14-17-7-5-6-8-18(17)27)25(29-23)38-15-21(33)28-12-11-16-9-10-19(36-3)20(13-16)37-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33) INCHIAUX=FWSVZRJCNNFMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108286 SCANS=5852 56.49184 3921.0 57.01413 8761.0 57.737629 3968.0 63.91394 4023.0 82.392082 5314.0 83.02951 77702.0 88.188469 4421.0 89.038597 5962.0 92.370117 5597.0 105.070267 7261.0 108.749603 7261.0 109.044907 7631433.0 109.340813 7200.0 119.479973 4435.0 121.065392 5386.0 123.023979 92017.0 123.060387 4408.0 133.064926 6328.0 135.060516 94651.0 135.079712 6916.0 136.055878 46687.0 136.200745 5905.0 137.076508 19625.0 141.016373 7989.0 149.059921 19106.0 150.068756 78992.0 151.075348 55920.0 152.045975 5400.0 153.016602 8903.0 153.06311 4483.0 164.083221 205501.0 165.091019 397859.0 168.022232 6126.0 177.082886 58122.0 180.101608 15608.0 181.071838 8265.0 182.117767 33761.0 183.047272 6306.0 187.067413 5269.0 192.101746 20888.0 193.071609 5805.0 194.118378 19291.0 203.0616 7336.0 205.058029 5011.0 205.077591 27159.0 205.109238 9486.0 208.097 17424.0 211.028503 244873.0 213.107483 10240.0 223.027634 4232.0 225.044098 211030.0 226.081696 6036.0 229.947769 5205.0 232.087418 7556.0 236.067734 19488.0 239.023697 21056.0 239.05954 20004.0 241.102219 30849.0 245.072021 103396.0 245.097534 7082.0 248.065582 10880.0 248.091919 5481.0 251.023224 5698.0 253.038879 1096473.0 258.104858 122086.0 258.13327 6547.0 262.099121 31416.0 265.038239 45050.0 267.054596 22627.0 273.128265 749942.0 276.058258 39156.0 278.076904 7952.0 287.093262 9245.0 289.10965 84635.0 290.154663 153158.0 299.058594 40070.0 299.091766 4651.0 304.054352 41545.0 319.065765 462363.0 333.082275 55996.0 361.076355 5223327.0 485.165527 9811.0 524.178955 33817.0 538.922424 8813.0 542.18689 10100858.0 545.483459 12832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108287 PEPMASS=564.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2, 6-dioxo(1,3,7-trihydropurin-8-ylthio)}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OC INCHI=InChI=1S/C26H28FN5O5S/c1-30-23-22(24(34)31(2)26(30)35)32(14-17-7-5-6-8-18(17)27)25(29-23)38-15-21(33)28-12-11-16-9-10-19(36-3)20(13-16)37-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33) INCHIAUX=FWSVZRJCNNFMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108287 SCANS=5853 66.733452 3839.0 82.390427 4154.0 83.530243 3682.0 92.367554 3400.0 115.832283 3666.0 164.08316 24950.0 187.073181 32964.0 204.099274 17530.0 214.085693 4318.0 215.053528 40364.0 216.063034 18854.0 218.04071 3416.0 230.078125 14002.0 233.009995 37678.0 234.018204 22119.0 243.048248 22041.0 245.102814 15323.0 246.01683 8723.0 247.025711 79457.0 248.03389 43607.0 248.071747 5419.0 263.172791 3798.0 275.020416 94285.0 276.066284 541846.0 278.08139 20540.0 291.040527 15661.0 304.046753 42694.0 309.075653 25099.0 310.083374 197116.0 311.090729 76739.0 402.352081 3999.0 422.142456 32050.0 455.123322 393385.0 505.191833 5082.0 549.145569 4051.0 560.71228 11617.0 564.168884 7550314.0 567.658752 11858.0 567.749329 4257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108288 PEPMASS=586.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2, 6-dioxo(1,3,7-trihydropurin-8-ylthio)}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OC INCHI=InChI=1S/C26H28FN5O5S/c1-30-23-22(24(34)31(2)26(30)35)32(14-17-7-5-6-8-18(17)27)25(29-23)38-15-21(33)28-12-11-16-9-10-19(36-3)20(13-16)37-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33) INCHIAUX=FWSVZRJCNNFMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108288 SCANS=5854 68.706886 2993.0 72.975143 4176.0 82.399384 3564.0 99.06044 2625.0 136.20961 3129.0 141.780762 2576.0 143.675873 2609.0 161.969269 2663.0 187.119781 2729.0 194.046997 5933.0 194.068542 59480.0 209.575195 4580.0 224.037079 3314.0 252.069687 27079.0 267.091248 3316.0 282.101013 5072.0 293.993683 3158.0 299.061371 31817.0 303.089294 46658.0 313.076782 26442.0 319.067261 29879.0 358.152374 182533.0 362.969513 2774.0 466.189178 3085.0 540.172546 91732.0 586.175049 3577.0 592.881592 2905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108289 PEPMASS=576.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2, 6-dioxo(1,3,7-trihydropurin-8-ylthio)}acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OC INCHI=InChI=1S/C26H28FN5O5S/c1-30-23-22(24(34)31(2)26(30)35)32(14-17-7-5-6-8-18(17)27)25(29-23)38-15-21(33)28-12-11-16-9-10-19(36-3)20(13-16)37-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33) INCHIAUX=FWSVZRJCNNFMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108289 SCANS=5855 51.274899 2580.0 51.840721 2675.0 85.968727 3336.0 92.391243 3212.0 98.339508 2835.0 104.301086 3676.0 110.35955 2886.0 210.999512 2681.0 319.068024 2976.0 374.112488 3083.0 429.347961 2667.0 511.81131 2889.0 576.150574 36638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108290 PEPMASS=323.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethyl-1,3,7-trihydropurine-2,6-dion e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Cl)n2Cc2ccccc2F)n(C)c1=O INCHI=InChI=1S/C14H12ClFN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3 INCHIAUX=MJPHWHYVQFDTNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108290 SCANS=5856 57.01395 4113.0 65.262428 3371.0 67.490578 2929.0 73.960854 3060.0 76.237244 3308.0 83.029221 27226.0 102.445137 3219.0 107.028992 3282.0 107.596031 3534.0 109.04467 5692021.0 123.023407 4812.0 136.220856 4291.0 150.071075 37083.0 155.756424 3591.0 160.258209 2894.0 178.041016 27058.0 188.021469 4195.0 194.017807 19258.0 214.024429 4824.0 221.046051 5093.0 230.071304 6125.0 232.550522 3484.0 238.054565 7213.0 245.042267 36205.0 266.04776 27230.0 272.964996 3346.0 305.101166 3523.0 308.046967 5239.0 310.123749 3278.0 323.069611 4828059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108291 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208200 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1OC1C(O)=NC(CC(C)C)C(O)=NCCC(C)C INCHI=InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13?,14-/m0/s1 INCHIAUX=SRVFFFJZQVENJC-HPNRGHHYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108291 SCANS=5857 55.018391 12392.0 59.049438 3367.0 61.028889 5717.0 68.997528 16175.0 69.034027 6910.0 69.070251 86373.0 70.029007 6470.0 71.013153 85929.0 71.085876 242042.0 82.029503 3283.0 82.388512 3025.0 83.049347 7409.0 84.044579 4947.0 84.081123 22852.0 86.023613 23216.0 86.096657 703345.0 87.007782 5983.0 88.039413 5093.0 88.112267 2532454.0 89.023468 173923.0 96.080757 3358.0 98.022614 3406.0 99.007248 6047.0 99.043732 4690.0 100.675423 2957.0 100.907066 3079.0 101.0233 24484.0 104.034607 3978.0 111.080193 12635.0 112.039101 27845.0 112.07563 28514.0 114.018372 3813.0 114.091621 5658.0 115.002563 23654.0 115.038963 17970.0 116.398209 3077.0 117.054527 218177.0 126.018463 18310.0 126.091133 21356.0 127.038651 22621.0 129.054596 16483.0 132.065872 3954.0 133.049744 6161.0 138.091064 15189.0 140.034515 32427.0 142.122818 14211.0 143.033813 32495.0 146.059967 7752.0 154.086304 20268.0 156.101852 12645.0 156.174728 49782.0 157.096909 5346.0 160.060272 34864.0 164.070618 23045.0 168.065643 11527.0 172.06041 6186.0 172.096588 66636.0 182.081314 47702.0 183.185928 3216.0 184.169418 21584.0 194.337402 3250.0 199.180481 23116.0 200.091766 16903.0 200.127808 25947.0 201.195679 23253.0 208.861023 16042.0 210.111481 6181.0 211.180344 38685.0 227.174377 19441.0 228.122833 855803.0 241.190399 6441.0 246.133347 247542.0 256.117493 71521.0 258.133087 3137.0 269.184021 5533.0 325.211426 17695.0 327.023468 3589.0 343.222382 3196673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108292 PEPMASS=365.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208200 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1OC1C(O)=NC(CC(C)C)C(O)=NCCC(C)C INCHI=InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13?,14-/m0/s1 INCHIAUX=SRVFFFJZQVENJC-HPNRGHHYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108292 SCANS=5858 51.948761 3630.0 66.738968 3625.0 75.97715 3278.0 92.294647 3561.0 108.078339 43604.0 122.820969 3696.0 137.059845 4709.0 150.089035 39900.0 167.03154 43588.0 178.084503 6037.0 202.669083 3127.0 221.162201 581685.0 223.177933 6285.0 233.161758 16602.0 250.10527 21157.0 254.745987 3756.0 263.172699 1361645.0 278.09906 3615.0 281.183655 16732.0 304.197632 14091.0 319.158997 4132.0 337.17453 4102.0 363.407135 15699.0 365.204132 11332284.0 367.013031 19532.0 383.212341 6594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108293 PEPMASS=341.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208200 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1OC1C(O)=NC(CC(C)C)C(O)=NCCC(C)C INCHI=InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13?,14-/m0/s1 INCHIAUX=SRVFFFJZQVENJC-HPNRGHHYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108293 SCANS=5859 66.034523 5990.0 68.997849 18879.0 69.00174 3198.0 70.029823 3014.0 71.013527 2780.0 72.008659 23760.0 72.992912 28547.0 73.958061 2546.0 76.232567 2783.0 80.050301 3440.0 82.066116 41079.0 83.024712 12967.0 84.008942 10815.0 85.065804 5288.0 87.008827 21290.0 95.049744 3234.0 97.004349 5020.0 98.01223 5394.0 100.076317 2867.0 111.019913 36420.0 111.899544 2450.0 112.076538 2822.0 114.092117 14828.0 115.040154 82643.0 118.66217 3777.0 126.007233 3085.0 126.092529 55643.0 128.108002 5404.0 129.05545 3899.0 129.103226 6297.0 130.087112 3040.0 138.081619 2911.0 138.091965 24211.0 139.087479 4514.0 140.071655 79297.0 141.055832 15614.0 141.103287 15093.0 143.118759 12693.0 144.102936 21348.0 151.087448 6483.0 152.070282 3551.0 153.103226 41794.0 154.08696 16208.0 164.07045 3282.0 166.074722 68171.0 166.088348 7418.0 167.082214 11098.0 168.090347 66905.0 168.175308 3390.0 169.098282 236539.0 181.098206 11191.0 182.106125 84231.0 182.156357 3115.0 183.077713 12232.0 183.113861 38856.0 184.097397 3928.0 184.170135 4395.0 185.406708 3016.0 196.084702 3285.0 197.094635 3128.0 197.165878 89104.0 198.149887 19345.0 199.181244 12717.0 208.859726 11712.0 209.165527 17212.0 210.114517 3578.0 211.181015 11088.0 221.165634 112705.0 223.145432 24436.0 225.160782 147890.0 237.16095 430209.0 239.176514 1346757.0 249.159805 3383.0 251.176926 4196.0 252.148209 2768.0 267.171356 34830.0 271.166229 112093.0 277.154785 8934.0 283.166809 46529.0 295.166473 67831.0 341.208008 820021.0 355.347778 3118.0 356.946198 3527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108294 PEPMASS=387.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208200 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1OC1C(O)=NC(CC(C)C)C(O)=NCCC(C)C INCHI=InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13?,14-/m0/s1 INCHIAUX=SRVFFFJZQVENJC-HPNRGHHYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108294 SCANS=5860 50.55846 2441.0 68.555237 2220.0 82.065453 4102.0 82.487282 2351.0 85.59346 2520.0 92.38073 2622.0 104.290619 2889.0 115.039726 5322.0 126.092117 5939.0 140.071701 3680.0 153.10376 3303.0 166.074661 11546.0 168.090744 9320.0 169.097916 22800.0 182.105789 5192.0 192.281403 2374.0 197.166382 10229.0 218.139709 2424.0 221.165192 15117.0 225.161041 14087.0 237.160233 30274.0 239.176407 145971.0 271.166595 5926.0 283.164856 5502.0 295.164215 4271.0 341.20813 481552.0 386.594818 2520.0 386.866364 2479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108295 PEPMASS=398.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-13-7-5-12(6-8-13)18-22-14(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=VOOMIIVLBKBSAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108295 SCANS=5861 50.870522 2887.0 61.80677 3197.0 67.894493 3875.0 87.254044 3137.0 104.278778 4248.0 109.203972 3805.0 120.044258 131932.0 147.080185 7022.0 148.0755 560862.0 173.083786 5933.0 183.033218 16087.0 188.070374 362161.0 216.101685 11523138.0 257.128235 27723.0 286.033539 4287.0 303.188812 5280.0 303.223907 5391.0 357.069794 5653.0 375.081116 19843.0 386.532227 4376.0 398.127411 2609638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108296 PEPMASS=420.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-13-7-5-12(6-8-13)18-22-14(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=VOOMIIVLBKBSAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108296 SCANS=5862 77.754333 2641.0 84.194229 2693.0 92.370796 2980.0 104.287178 3726.0 118.648033 3800.0 120.044228 25589.0 120.798317 3294.0 148.075546 120702.0 152.642426 3687.0 180.873184 3076.0 188.070236 80368.0 204.007492 51478.0 205.015213 614037.0 211.805603 4242.0 216.101654 1566090.0 273.261475 3626.0 331.039673 3638.0 333.043091 3784.0 351.052979 15679.0 369.062561 16506.0 391.067902 5748.0 420.109161 4851075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108297 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-13-7-5-12(6-8-13)18-22-14(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=VOOMIIVLBKBSAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108297 SCANS=5863 57.975269 4519.0 59.609711 2844.0 86.331512 3061.0 104.294823 3120.0 147.03157 3486.0 149.04631 22800.0 179.003021 31125.0 180.010941 1452286.0 181.018646 122057.0 194.69754 3038.0 209.693985 4238.0 226.492844 2789.0 303.233826 4456.0 396.113525 362535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108298 PEPMASS=393.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolan-5-yl-N-(6-chloro-2-phenyl(2-hydrobenzotriazol-5-yl ))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C20H13ClN4O3/c21-14-9-16-17(24-25(23-16)13-4-2-1-3-5-13)10-15(14)22-20(26)12-6-7-18-19(8-12)28-11-27-18/h1-10H,11H2,(H,22,26) INCHIAUX=ONIJBEJILUFKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108298 SCANS=5864 53.002701 7791.0 55.01844 4688.0 65.039017 29430.0 68.997513 25609.0 70.577812 3305.0 73.95697 3125.0 74.087433 3126.0 82.689041 3226.0 86.357826 3458.0 95.013062 26324.0 96.863831 3563.0 105.070084 5078.0 119.085854 24896.0 123.044228 15433.0 125.023529 7562.0 147.080383 18050.0 149.023483 7862470.0 149.494736 5083.0 152.976639 4908.0 154.064484 5920.0 211.921585 3666.0 243.044281 6794.0 246.043442 16840.0 247.096939 41990.0 261.11145 16869.0 271.039917 8320.0 357.097351 44148.0 358.098572 29122.0 393.07486 4357171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108299 PEPMASS=391.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolan-5-yl-N-(6-chloro-2-phenyl(2-hydrobenzotriazol-5-yl ))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C20H13ClN4O3/c21-14-9-16-17(24-25(23-16)13-4-2-1-3-5-13)10-15(14)22-20(26)12-6-7-18-19(8-12)28-11-27-18/h1-10H,11H2,(H,22,26) INCHIAUX=ONIJBEJILUFKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108299 SCANS=5865 56.536388 2303.0 65.083061 2103.0 79.447227 2239.0 82.410057 3170.0 92.390961 2625.0 112.98584 2765.0 130.366089 2472.0 136.233673 2520.0 148.999237 2478.0 174.95636 12597.0 192.989288 4179.0 210.826111 4639.0 254.98674 5803.0 266.98587 10661.0 274.99353 3018.0 278.896881 3048.0 286.991821 3295.0 304.983612 33417.0 322.885834 5515.0 342.980377 3696.0 350.981812 2514.0 370.97345 46982.0 390.979858 84628.0 391.060638 671597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108300 PEPMASS=785.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolan-5-yl-N-(6-chloro-2-phenyl(2-hydrobenzotriazol-5-yl ))carboxamide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C20H13ClN4O3/c21-14-9-16-17(24-25(23-16)13-4-2-1-3-5-13)10-15(14)22-20(26)12-6-7-18-19(8-12)28-11-27-18/h1-10H,11H2,(H,22,26) INCHIAUX=ONIJBEJILUFKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108300 SCANS=5866 57.082909 5428.0 65.039047 21305.0 66.003883 4642.0 66.245628 4065.0 68.997559 10935.0 73.112167 4277.0 92.377922 4983.0 95.012863 16172.0 103.665169 4484.0 104.288986 6077.0 145.274765 5261.0 149.023392 4977633.0 154.064545 5968.0 157.97551 4947.0 173.369934 4831.0 193.673859 3989.0 243.041458 4926.0 246.043228 57808.0 267.870026 5953.0 271.04068 7480.0 357.098114 163307.0 391.061279 23507.0 393.074646 7911512.0 724.907959 4422.0 783.571899 4877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108301 PEPMASS=339.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-ethyl-7,9-dimethyl-3-phenyl-5,7,9-trihydro-1H,4H-1,2,4-triazino[4,3-h]purine -6,8-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21 INCHI=InChI=1S/C17H18N6O2/c1-4-11-12(10-8-6-5-7-9-10)19-20-16-18-14-13(23(11)16)15(24)22(3)17(25)21(14)2/h5-9,11H,4H2,1-3H3,(H,18,20) INCHIAUX=XBTOSBZKBNJHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108301 SCANS=5867 66.733101 3319.0 68.049881 15315.0 73.938797 3816.0 74.011749 2617.0 109.076088 29004.0 110.070976 5932.0 112.050293 4979.0 115.9814 2804.0 127.049789 3773.0 134.071121 2900.0 136.189453 2887.0 136.413712 2849.0 137.070999 152912.0 146.096069 10944.0 148.291229 2703.0 151.097794 54569.0 152.044601 3672.0 155.082184 11707.0 162.065811 3497.0 169.071884 13970.0 179.092743 416217.0 181.072998 3197.0 194.066956 21088.0 194.090485 4018.0 195.074997 74373.0 196.083496 37182.0 199.111511 2592.0 220.204849 3036.0 236.114059 2051392.0 309.108185 4207.0 310.112549 14390.0 315.886444 4695.0 322.129578 6715.0 339.156097 2270531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108302 PEPMASS=337.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-ethyl-7,9-dimethyl-3-phenyl-5,7,9-trihydro-1H,4H-1,2,4-triazino[4,3-h]purine -6,8-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21 INCHI=InChI=1S/C17H18N6O2/c1-4-11-12(10-8-6-5-7-9-10)19-20-16-18-14-13(23(11)16)15(24)22(3)17(25)21(14)2/h5-9,11H,4H2,1-3H3,(H,18,20) INCHIAUX=XBTOSBZKBNJHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108302 SCANS=5868 55.035469 2205.0 66.742081 2649.0 73.952263 3695.0 73.956757 2427.0 95.555107 2153.0 98.151077 2040.0 104.283318 2229.0 115.970161 2597.0 136.202789 2435.0 178.037689 4707.0 193.060501 286456.0 200.881348 10579.0 219.075348 2877.0 232.984619 3572.0 234.099548 122615.0 268.869019 5535.0 292.984894 3933.0 298.471191 2372.0 308.102875 3370.0 316.983398 5213.0 336.986267 15063.0 337.142029 335206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108303 PEPMASS=338.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-ethyl-7,9-dimethyl-3-phenyl-5,7,9-trihydro-1H,4H-1,2,4-triazino[4,3-h]purine -6,8-dione CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21 INCHI=InChI=1S/C17H18N6O2/c1-4-11-12(10-8-6-5-7-9-10)19-20-16-18-14-13(23(11)16)15(24)22(3)17(25)21(14)2/h5-9,11H,4H2,1-3H3,(H,18,20) INCHIAUX=XBTOSBZKBNJHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108303 SCANS=5869 50.446651 2388.0 66.730812 2230.0 81.348427 2210.0 85.130173 2868.0 86.2537 2712.0 113.032173 2908.0 236.113968 10475.0 305.805328 3136.0 309.109222 798850.0 338.148102 285393.0 338.195984 6355.0 339.15744 12234.0 410.585083 2895.0 623.83551 2574.0 646.825012 2491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108304 PEPMASS=360.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C17H14ClN3O2S/c1-10-12(18)6-4-8-13(10)19-15(22)9-24-17-20-14-7-3-2-5-11(14)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WZGYKTFLMDEVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108304 SCANS=5870 82.388107 3556.0 132.044388 1321200.0 142.041763 33537.0 145.039673 4981.0 147.067627 39224.0 150.054916 224380.0 154.041946 57649.0 162.000885 5716.0 182.03656 3686.0 191.027267 1004485.0 193.042175 14982.0 218.18808 5945.0 219.022156 7307414.0 219.864014 3326.0 342.046173 15780.0 360.056244 1272328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108305 PEPMASS=358.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C17H14ClN3O2S/c1-10-12(18)6-4-8-13(10)19-15(22)9-24-17-20-14-7-3-2-5-11(14)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WZGYKTFLMDEVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108305 SCANS=5871 57.975071 6445.0 65.914146 3208.0 66.750237 2723.0 68.768143 2733.0 71.911789 2614.0 92.38633 3300.0 104.294823 2638.0 106.419632 2829.0 107.87056 2413.0 114.382423 2348.0 118.663361 3620.0 128.328293 2493.0 140.027191 10060.0 145.040985 18391.0 158.667191 2908.0 161.035889 25075.0 165.022644 40142.0 166.976227 2641.0 177.012802 135062.0 189.012405 24580.0 191.013672 3088.0 191.028534 112542.0 217.00769 128900.0 222.940384 3098.0 284.059845 1908884.0 324.056824 3218.0 326.097107 2930.0 358.042572 402737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108306 PEPMASS=382.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C17H14ClN3O2S/c1-10-12(18)6-4-8-13(10)19-15(22)9-24-17-20-14-7-3-2-5-11(14)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WZGYKTFLMDEVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108306 SCANS=5872 66.734497 2869.0 73.943764 3676.0 76.915848 3828.0 82.387283 3000.0 84.947807 3405.0 126.026299 3476.0 132.044037 4217.0 148.058807 3754.0 169.037415 4922.0 184.08432 2866.0 186.981552 3175.0 191.026657 3498.0 215.022873 22038.0 219.021439 3828.0 240.977402 4650.0 241.00386 91946.0 308.057281 3557.0 380.107544 4305.0 381.527618 32280.0 382.038208 7106807.0 383.983643 3874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108307 PEPMASS=341.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Cn2nc(-c3ccccc3)oc2=O)cc1OC INCHI=InChI=1S/C18H16N2O5/c1-23-15-9-8-13(10-16(15)24-2)14(21)11-20-18(22)25-17(19-20)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3 INCHIAUX=YCWIBJPTKQSXQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108307 SCANS=5873 53.038979 3873.0 77.039192 4607.0 79.05442 4518.0 92.376266 3624.0 92.447662 3227.0 104.049492 310893.0 104.283508 4034.0 105.033531 826989.0 105.199379 4201.0 107.04937 3549.0 113.307503 3462.0 118.650787 3682.0 122.036636 5359.0 131.06044 1065113.0 133.051865 3395.0 135.044037 172355.0 136.047409 111509.0 139.075928 5276.0 146.023483 3308.0 148.039291 23082.0 149.046951 21314.0 151.075378 1072181.0 154.026169 5881.0 155.069336 4718.0 163.063309 25421.0 164.044754 3962.0 165.054657 531230.0 166.085892 35711.0 175.050201 666994.0 176.070618 47260.0 177.040741 3500.0 177.07811 13863.0 179.071213 28404.0 192.06546 4547820.0 194.081131 100282.0 195.065475 13377.0 210.912888 4083.0 220.060425 3787704.0 240.101334 17931.0 269.128113 54535.0 297.123352 48324.0 298.105133 4450.0 309.093018 21019.0 341.113037 1177870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108308 PEPMASS=363.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Cn2nc(-c3ccccc3)oc2=O)cc1OC INCHI=InChI=1S/C18H16N2O5/c1-23-15-9-8-13(10-16(15)24-2)14(21)11-20-18(22)25-17(19-20)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3 INCHIAUX=YCWIBJPTKQSXQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108308 SCANS=5874 55.872219 2360.0 73.956802 3073.0 74.560226 2513.0 91.165627 3022.0 103.630608 2558.0 114.755363 2834.0 141.01561 2467.0 146.059967 2815.0 158.964722 3240.0 167.21788 2409.0 171.042099 14141.0 198.975266 2574.0 319.105072 238925.0 328.101776 3877.0 350.914185 2524.0 361.303802 2979.0 363.095032 2311623.0 381.102783 6406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108309 PEPMASS=431.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(2-oxochromen-3-yl)carboxa mide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C22H17F3N2O4/c1-12-15(16-11-14(31-22(23,24)25)6-7-18(16)27-12)8-9-26-20(28)17-10-13-4-2-3-5-19(13)30-21(17)29/h2-7,10-11,27H,8-9H2,1H3,(H,26,28) INCHIAUX=BMRVDOUFKKHOIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108309 SCANS=5875 61.533669 3784.0 75.252998 3507.0 90.976471 12553.0 104.326736 3465.0 109.50499 3301.0 114.48365 3422.0 129.069672 22825.0 132.08136 5271.0 156.081039 42925.0 157.088791 21738.0 158.964035 4302.0 161.06427 6663.0 173.026474 5346.0 174.090881 38758.0 176.086807 32708.0 190.049728 51141.0 191.033859 124803.0 214.046875 14479.0 216.064987 81409.0 226.950974 14508.0 227.055161 122065.0 237.581619 3943.0 240.065018 6118.0 241.070038 15055.0 241.107712 4831.0 242.078506 9223596.0 243.055664 7065.0 345.123474 86741.0 413.104004 6848.0 431.12085 3075983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108310 PEPMASS=453.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(2-oxochromen-3-yl)carboxa mide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C22H17F3N2O4/c1-12-15(16-11-14(31-22(23,24)25)6-7-18(16)27-12)8-9-26-20(28)17-10-13-4-2-3-5-19(13)30-21(17)29/h2-7,10-11,27H,8-9H2,1H3,(H,26,28) INCHIAUX=BMRVDOUFKKHOIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108310 SCANS=5876 50.925301 3016.0 81.737717 2879.0 96.28878 3424.0 109.623688 3062.0 151.464386 3334.0 157.962692 4693.0 168.13562 3557.0 190.222473 3010.0 196.783829 3294.0 202.787201 2682.0 450.618561 6313.0 453.102814 5809904.0 455.608704 4629.0 461.840912 3970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108311 PEPMASS=429.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(2-oxochromen-3-yl)carboxa mide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C22H17F3N2O4/c1-12-15(16-11-14(31-22(23,24)25)6-7-18(16)27-12)8-9-26-20(28)17-10-13-4-2-3-5-19(13)30-21(17)29/h2-7,10-11,27H,8-9H2,1H3,(H,26,28) INCHIAUX=BMRVDOUFKKHOIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108311 SCANS=5877 66.752739 2762.0 82.41114 3393.0 84.990356 27843.0 86.694153 2610.0 87.380142 2680.0 96.008919 6143.0 112.985191 2974.0 117.03466 600670.0 119.050621 4588.0 144.045547 127893.0 145.029617 492631.0 161.02446 24694.0 174.054611 2787.0 188.035553 25608.0 202.051346 35964.0 206.106445 2835.0 230.986008 3353.0 242.98819 3950.0 255.075226 25250.0 266.98938 3108.0 281.054596 24916.0 283.070221 139798.0 299.120056 3621.0 323.065491 11033.0 335.065979 5994.0 342.981049 3898.0 351.100372 2895.0 368.979034 4083.0 379.553375 2968.0 385.118347 15959.0 388.974579 3943.0 408.979919 12969.0 428.979309 117980.0 429.107056 2501818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108312 PEPMASS=475.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(2-oxochromen-3-yl)carboxa mide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C22H17F3N2O4/c1-12-15(16-11-14(31-22(23,24)25)6-7-18(16)27-12)8-9-26-20(28)17-10-13-4-2-3-5-19(13)30-21(17)29/h2-7,10-11,27H,8-9H2,1H3,(H,26,28) INCHIAUX=BMRVDOUFKKHOIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108312 SCANS=5878 73.962044 3291.0 77.989792 2669.0 78.767464 2295.0 82.40786 2961.0 83.986023 2503.0 90.743652 2544.0 104.297127 3068.0 110.101082 3149.0 117.034653 25624.0 141.741913 2719.0 144.045441 5682.0 145.029373 37883.0 146.377182 2488.0 168.989304 6256.0 170.465576 2822.0 230.984634 3521.0 242.984314 2969.0 254.986221 2696.0 280.983337 10695.0 304.983002 4281.0 429.106842 449878.0 434.973114 5503.0 454.97583 39347.0 474.979431 87592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108313 PEPMASS=298.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108313 SCANS=5879 61.011372 4382683.0 75.026939 1678910.0 82.392357 186788.0 97.029114 1489866.0 101.396721 179547.0 103.021591 339987.0 107.016647 221471.0 136.061935 157739920.0 136.190613 222223.0 140.724808 176640.0 145.031967 3609615.0 163.042313 4931068.0 172.082352 180729.0 197.826294 186107.0 200.049774 178997.0 290.553528 190534.0 298.096527 31994414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108314 PEPMASS=320.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108314 SCANS=5880 50.703941 6066.0 86.213577 6502.0 128.811813 6252.0 135.124344 7405.0 158.043472 61065.0 185.374603 8384.0 213.71933 7108.0 281.184631 7482.0 311.569519 7244.0 320.078491 3880540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108315 PEPMASS=332.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108315 SCANS=5881 57.6908 3320.0 57.700039 3062.0 66.748787 3330.0 67.086273 2718.0 73.957039 2683.0 80.595261 3054.0 81.828682 2845.0 82.404991 3497.0 91.801949 2804.0 163.415909 2996.0 177.349792 3021.0 244.257507 3199.0 332.059601 14514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108316 PEPMASS=296.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108316 SCANS=5882 60.543789 2933.0 82.406326 2741.0 92.025063 4226.0 107.036201 16875.0 113.024292 3985.0 114.076149 2455.0 134.047089 2741520.0 146.121887 2380.0 148.061447 3036.0 158.04364 2477.0 203.171478 2718.0 277.003662 3023.0 296.082306 488119.0 299.854279 2902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108317 PEPMASS=325.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1532401 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=COC1O2 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8?,18-/m1/s1 INCHIAUX=UTSVPXMQSFGQTM-MDNBJBEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108317 SCANS=5883 51.535259 2910.0 64.584534 2630.0 73.426582 2759.0 76.408157 3046.0 83.086182 3221.0 87.573967 2569.0 157.966141 2966.0 208.427811 2747.0 214.278809 2914.0 230.674103 3096.0 254.0569 3865.0 265.047882 3050.0 281.044067 169346.0 281.078857 6290.0 282.052216 103188.0 284.047852 2718.0 290.89093 3841.0 293.046997 5041.0 296.067841 4223.0 297.039276 4035.0 297.075562 77273.0 309.040161 4444.0 310.046753 1078261.0 325.070312 4321737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108318 PEPMASS=347.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1532401 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=COC1O2 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8?,18-/m1/s1 INCHIAUX=UTSVPXMQSFGQTM-MDNBJBEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108318 SCANS=5884 52.61488 2514.0 55.15799 2429.0 60.53833 2466.0 72.414383 2436.0 76.503937 2542.0 77.052948 2415.0 82.398399 3317.0 113.564133 2426.0 149.041916 2356.0 157.970886 3000.0 210.937653 3878.0 255.095276 2740.0 347.052216 1991444.0 365.062286 48588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108319 PEPMASS=428.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methy lhydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-5-28-14-7-6-12(8-15(14)27-4)19-23-13(11(2)29-19)9-30-20-24-16-17(25(20)3)21-10-22-18(16)26/h6-8,10H,5,9H2,1-4H3,(H,21,22,26) INCHIAUX=BEGBNXSTFAFESI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108319 SCANS=5885 56.320518 3207.0 62.597759 2901.0 66.993507 2810.0 68.681534 2636.0 77.482727 3673.0 81.636108 2909.0 102.730713 3150.0 104.275467 3612.0 139.822113 3029.0 150.054581 118134.0 170.420258 3016.0 172.42598 2963.0 178.085922 153639.0 203.095078 3155.0 217.343262 3021.0 218.080673 373231.0 218.699799 3289.0 246.111832 4035017.0 247.115143 3683.0 427.367554 3144.0 428.137299 1024813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108320 PEPMASS=450.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methy lhydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-5-28-14-7-6-12(8-15(14)27-4)19-23-13(11(2)29-19)9-30-20-24-16-17(25(20)3)21-10-22-18(16)26/h6-8,10H,5,9H2,1-4H3,(H,21,22,26) INCHIAUX=BEGBNXSTFAFESI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108320 SCANS=5886 65.2257 2860.0 67.414253 3203.0 73.944771 5219.0 76.249496 3199.0 82.388748 4196.0 88.147186 3089.0 92.366638 3482.0 92.614548 2893.0 94.56559 3455.0 97.973091 2928.0 104.272957 3056.0 118.639313 3078.0 126.802788 3223.0 150.054565 67878.0 178.085922 81712.0 204.006943 53448.0 205.015137 518669.0 218.080734 197649.0 218.105392 4530.0 246.111923 1357387.0 420.072815 4096.0 450.119629 4544600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108321 PEPMASS=426.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methy lhydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-5-28-14-7-6-12(8-15(14)27-4)19-23-13(11(2)29-19)9-30-20-24-16-17(25(20)3)21-10-22-18(16)26/h6-8,10H,5,9H2,1-4H3,(H,21,22,26) INCHIAUX=BEGBNXSTFAFESI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108321 SCANS=5887 81.10125 2418.0 92.389297 3466.0 136.224731 3387.0 149.046341 38372.0 179.003036 41790.0 180.011002 1648030.0 181.018906 116085.0 209.295349 3673.0 209.315094 4294.0 228.160019 2821.0 366.13681 3189.0 426.124481 257984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108322 PEPMASS=396.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen- 3-yl)propanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)c(CCC(O)=NCc3ccc4c(c3)OCO4)c(=O)oc2c1 INCHI=InChI=1S/C22H21NO6/c1-13-16-5-4-15(26-2)10-19(16)29-22(25)17(13)6-8-21(24)23-11-14-3-7-18-20(9-14)28-12-27-18/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H,23,24) INCHIAUX=NOXAIIKFHLFPJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108322 SCANS=5888 51.023781 14621.0 71.400681 3387.0 75.849113 3910.0 77.039223 17421.0 79.054626 37963.0 95.049362 7180.0 105.033401 15675.0 107.049553 3710.0 118.988297 3710.0 125.260178 3948.0 132.840591 3908.0 135.044067 10747045.0 136.203598 4210.0 203.070236 1539835.0 217.064087 3701.0 217.085861 171136.0 245.080627 2860166.0 332.043427 8810.0 396.143799 1541545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108323 PEPMASS=418.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen- 3-yl)propanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)c(CCC(O)=NCc3ccc4c(c3)OCO4)c(=O)oc2c1 INCHI=InChI=1S/C22H21NO6/c1-13-16-5-4-15(26-2)10-19(16)29-22(25)17(13)6-8-21(24)23-11-14-3-7-18-20(9-14)28-12-27-18/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H,23,24) INCHIAUX=NOXAIIKFHLFPJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108323 SCANS=5889 71.091072 3892.0 73.950157 3570.0 104.281219 3826.0 111.671387 3630.0 116.409851 3759.0 118.651543 3799.0 135.044418 7049.0 191.900696 3485.0 403.105438 15407.0 415.924072 17436.0 418.125916 15539821.0 420.344574 18833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108324 PEPMASS=368.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C18H17N5O2S/c1-10-5-4-6-12(7-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=QLAYDVWGSCFURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108324 SCANS=5890 55.600552 3134.0 56.858631 3188.0 66.749207 3233.0 67.591469 2952.0 68.655838 2943.0 69.033958 28361.0 70.238487 3934.0 91.054573 3559.0 92.38472 5085.0 113.650017 2988.0 118.064957 688245.0 118.664948 3737.0 119.049049 7384.0 136.498703 3264.0 152.849258 2909.0 170.682831 3651.0 171.067902 4173.0 183.033356 65626.0 185.082504 3947.0 186.091095 9070188.0 209.727753 6764.0 227.117783 43137.0 246.149017 13584.0 282.93692 5282.0 300.945435 4411.0 326.924133 13549.0 368.116852 2653719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108325 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C18H17N5O2S/c1-10-5-4-6-12(7-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=QLAYDVWGSCFURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108325 SCANS=5891 51.852249 2604.0 55.161949 3260.0 69.033943 3298.0 73.955032 3259.0 76.677559 3158.0 82.401016 3387.0 89.421066 3021.0 92.382004 4109.0 102.004242 3119.0 118.065048 116754.0 146.288895 2819.0 157.976746 3003.0 165.039917 3630.0 167.314453 3127.0 167.472626 3234.0 186.091156 938397.0 204.007584 131455.0 205.015244 688047.0 388.116211 5847.0 390.098846 5252799.0 392.101501 6562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108326 PEPMASS=366.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C18H17N5O2S/c1-10-5-4-6-12(7-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=QLAYDVWGSCFURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108326 SCANS=5892 58.760849 2431.0 64.257751 2263.0 66.7575 2683.0 76.077316 2831.0 80.916603 24555.0 88.596703 2539.0 89.245247 2510.0 90.417007 2249.0 104.305489 3080.0 112.985573 17007.0 114.03141 2402.0 136.23764 4154.0 149.046875 16751.0 172.580338 2872.0 174.955673 9455.0 179.00441 3995.0 180.011215 723212.0 181.018982 94039.0 209.876617 8732.0 229.911713 3749.0 229.964539 119518.0 271.953125 34547.0 275.946838 3071.0 297.902496 13052.0 297.951691 108737.0 319.934357 12164.0 365.939148 9631.0 366.102966 268337.0 448.288666 2942.0 637.568726 2805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108327 PEPMASS=380.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-(6-methyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-7 -yloxy))acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)COc2ccc3c4c(c(=O)oc3c2C)CCC4)c1 INCHI=InChI=1S/C22H21NO5/c1-13-19(27-12-20(24)23-14-5-3-6-15(11-14)26-2)10-9-17-16-7-4-8-18(16)22(25)28-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,24) INCHIAUX=OWEIRXJAOJVYMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108327 SCANS=5893 52.89032 2747.0 71.271698 2590.0 71.444183 2805.0 72.819366 2475.0 76.092438 2983.0 104.049149 3618.0 104.28392 3656.0 106.065163 4609.0 116.640602 2841.0 121.064301 5413.0 122.072746 23156.0 123.067833 123983.0 124.075699 75938.0 132.044373 12544.0 134.059998 6689.0 136.075668 404500.0 147.079788 4727.0 158.073059 3184.0 162.135284 2861.0 164.070465 108735.0 164.085602 5404.0 165.078369 38936.0 166.084976 4311.0 171.079956 11306.0 173.095871 3228.0 187.075623 15351.0 188.083038 7325.0 189.091064 14242.0 201.090805 145916.0 215.069962 16024.0 216.077774 83279.0 216.09964 4629.0 217.085678 1018407.0 224.3293 3381.0 229.08551 185615.0 257.08017 38535.0 329.622955 2577.0 362.13855 3732.0 380.14859 3403693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108328 PEPMASS=378.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-(6-methyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-7 -yloxy))acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)COc2ccc3c4c(c(=O)oc3c2C)CCC4)c1 INCHI=InChI=1S/C22H21NO5/c1-13-19(27-12-20(24)23-14-5-3-6-15(11-14)26-2)10-9-17-16-7-4-8-18(16)22(25)28-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,24) INCHIAUX=OWEIRXJAOJVYMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108328 SCANS=5894 52.226921 3072.0 92.394341 4748.0 92.601791 2860.0 108.021812 4372.0 122.060051 3401.0 123.045319 50860.0 130.701904 3134.0 136.241669 3494.0 174.955124 3570.0 175.269547 3502.0 196.887131 2965.0 199.077271 3549.0 214.064804 4642.0 214.087631 15379.0 215.071655 5247249.0 227.069977 4740.0 247.474487 3456.0 255.06665 27444.0 293.984406 4853.0 320.085632 5652.0 320.12915 243672.0 378.134857 1742147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108329 PEPMASS=424.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-(6-methyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-7 -yloxy))acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)COc2ccc3c4c(c(=O)oc3c2C)CCC4)c1 INCHI=InChI=1S/C22H21NO5/c1-13-19(27-12-20(24)23-14-5-3-6-15(11-14)26-2)10-9-17-16-7-4-8-18(16)22(25)28-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,24) INCHIAUX=OWEIRXJAOJVYMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108329 SCANS=5895 50.696442 2203.0 53.27113 2400.0 53.459751 2444.0 53.46286 2723.0 63.602322 2289.0 82.427696 2248.0 84.990173 3740.0 89.1465 2484.0 92.394348 3508.0 95.982697 2793.0 103.406807 2330.0 118.673279 3298.0 151.996185 3442.0 184.89328 2491.0 208.889618 9858.0 215.071579 502790.0 226.387589 2740.0 320.128693 19039.0 355.405243 2259.0 378.134827 458439.0 436.718292 2601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108330 PEPMASS=759.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-(6-methyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-7 -yloxy))acetamide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)COc2ccc3c4c(c(=O)oc3c2C)CCC4)c1 INCHI=InChI=1S/C22H21NO5/c1-13-19(27-12-20(24)23-14-5-3-6-15(11-14)26-2)10-9-17-16-7-4-8-18(16)22(25)28-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,24) INCHIAUX=OWEIRXJAOJVYMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108330 SCANS=5896 54.317921 3514.0 74.332787 4305.0 106.065239 5879.0 118.667953 5158.0 123.067848 82813.0 124.075768 65451.0 132.044403 4450.0 134.060257 4378.0 136.075684 424799.0 136.22316 4053.0 157.995987 3997.0 164.070511 128492.0 165.07843 52538.0 166.085892 4156.0 187.075302 7288.0 189.090103 5198.0 201.090973 101424.0 215.070465 20992.0 216.077774 57118.0 217.08577 692504.0 229.085831 207093.0 257.080536 32329.0 306.042603 3981.0 362.141754 5254.0 380.148773 4367714.0 539.086853 3782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108331 PEPMASS=415.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=carbamoylmethyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}a cetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCC(=N)O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O5/c1-12-16(10-20(26)29-11-19(23)25)17-9-15(28-2)7-8-18(17)24(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H2,23,25) INCHIAUX=BJUOEHKZBXSYNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108331 SCANS=5897 75.023239 3978.0 79.017937 3881.0 86.999718 28241.0 104.287643 4334.0 110.999123 6774.0 129.00975 7814.0 138.994125 5161725.0 139.997299 4784.0 174.091019 86690.0 179.39032 3996.0 196.015625 4153.0 200.070038 6284.0 247.098404 4801.0 248.108261 4942.0 249.113525 5844.0 254.069458 5212.0 259.105408 14604.0 262.085846 15830.0 267.044922 28054.0 268.049377 4565.0 276.100952 19455.0 277.108704 8175.0 281.058624 24056.0 282.030396 51690.0 282.067596 33582.0 284.08252 13943.0 287.050049 56342.0 296.046204 71696.0 297.026855 4071.0 297.054199 155846.0 312.07724 7858359.0 313.509705 3970.0 340.071869 540401.0 346.814819 3336.0 370.081238 4621.0 373.034088 85474.0 374.036713 696279.0 394.54892 44368.0 397.093658 7667.0 398.077789 21758.0 403.554169 21495.0 404.054871 5273.0 407.009247 7411.0 415.105743 244727.0 415.559967 5009.0 425.020081 19066.0 427.014893 4269.0 502.046997 8087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108332 PEPMASS=437.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=carbamoylmethyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}a cetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCC(=N)O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O5/c1-12-16(10-20(26)29-11-19(23)25)17-9-15(28-2)7-8-18(17)24(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H2,23,25) INCHIAUX=BJUOEHKZBXSYNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108332 SCANS=5898 92.3778 3631.0 115.5867 3212.0 131.608749 3762.0 140.991257 3648.0 396.022644 4867.0 422.0625 14262.0 437.086029 11389587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108333 PEPMASS=459.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=carbamoylmethyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}a cetate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCC(=N)O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O5/c1-12-16(10-20(26)29-11-19(23)25)17-9-15(28-2)7-8-18(17)24(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H2,23,25) INCHIAUX=BJUOEHKZBXSYNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108333 SCANS=5899 68.624458 2252.0 68.995354 18392.0 69.015671 2721.0 74.024391 27023.0 82.416733 2775.0 92.396294 2685.0 104.305748 2495.0 112.985527 150417.0 118.674599 2624.0 154.990479 71566.0 199.06459 33989.0 200.07132 14709.0 200.995087 5096.0 227.254562 2931.0 248.513062 2929.0 254.035248 3418.0 267.045715 26359.0 275.103882 68316.0 279.045471 3360.0 282.069916 27121.0 290.986267 5142.0 295.04007 4012.0 304.983826 4737.0 310.063599 3550.0 324.987427 5314.0 332.976501 3969.0 338.058746 171287.0 349.039032 16554.0 354.979706 93199.0 369.523315 2765.0 372.98645 2376.0 374.985748 57400.0 394.991364 4857.0 413.090851 240914.0 418.975677 5259.0 438.982513 11408.0 458.983612 65266.0 525.275635 2977.0 543.370361 2688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108334 PEPMASS=413.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=carbamoylmethyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}a cetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCC(=N)O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O5/c1-12-16(10-20(26)29-11-19(23)25)17-9-15(28-2)7-8-18(17)24(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H2,23,25) INCHIAUX=BJUOEHKZBXSYNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108334 SCANS=5900 54.71524 2669.0 56.039371 2871.0 57.260681 2796.0 74.024544 478458.0 82.417511 3203.0 100.004044 42441.0 118.679077 3225.0 118.992447 3625.0 136.233856 3400.0 154.990463 75196.0 157.053055 3670.0 158.006912 4018.0 166.874924 3259.0 168.989273 5511.0 175.330643 3285.0 184.040237 122355.0 192.990128 4846.0 199.063797 466766.0 200.071823 4925.0 204.869385 2892.0 208.370956 3527.0 208.389755 10770.0 246.094452 4358.0 257.092346 4970.0 265.029541 3099.0 266.037689 92501.0 267.045593 351961.0 268.052734 3214.0 279.045288 67693.0 280.017975 3912.0 280.053162 19214.0 281.022522 3698.0 282.068756 156684.0 294.03299 12398.0 294.06839 13265.0 295.040527 58023.0 297.056 28226.0 300.078949 6894.0 304.984192 5726.0 306.981171 5276.0 310.064331 49845.0 312.079071 30620.0 323.035461 44492.0 323.074219 4378.0 324.215332 3014.0 324.267853 2846.0 326.058319 5598.0 338.05896 2073927.0 340.061493 3447.0 355.08783 20798.0 368.976074 14348.0 370.085815 6444.0 372.975128 4409.0 392.976807 24155.0 412.985443 65037.0 413.090576 782098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108335 PEPMASS=458.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3,4,5-trimethoxyphenyl)(1,3-oxazol-4-yl)]methylth io}hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc(OC)c1OC INCHI=InChI=1S/C21H23N5O5S/c1-10-13(9-32-21-25-16-18(26(21)3)22-11(2)23-19(16)27)24-20(31-10)12-7-14(28-4)17(30-6)15(8-12)29-5/h7-8H,9H2,1-6H3,(H,22,23,27) INCHIAUX=UDDHQXIMPZISOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108335 SCANS=5901 52.952808 3273.0 56.26841 2866.0 68.28598 3094.0 105.573288 3486.0 123.175484 3622.0 128.946671 3248.0 133.885834 3367.0 138.047577 3089.0 156.34079 3541.0 167.022568 3286.0 178.050354 7401.0 189.399353 3311.0 193.087311 8047.0 194.081116 812845.0 197.03183 3732.0 197.047882 30686.0 199.398773 3753.0 210.631866 6792.0 216.065369 19221.0 229.073395 65187.0 247.084427 26112.0 252.320999 3795.0 262.107147 7220889.0 268.944275 3383.0 303.133423 14346.0 303.202057 4241.0 362.433533 3398.0 458.148682 2295164.0 467.277313 3856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108336 PEPMASS=480.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3,4,5-trimethoxyphenyl)(1,3-oxazol-4-yl)]methylth io}hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc(OC)c1OC INCHI=InChI=1S/C21H23N5O5S/c1-10-13(9-32-21-25-16-18(26(21)3)22-11(2)23-19(16)27)24-20(31-10)12-7-14(28-4)17(30-6)15(8-12)29-5/h7-8H,9H2,1-6H3,(H,22,23,27) INCHIAUX=UDDHQXIMPZISOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108336 SCANS=5902 57.042759 2773.0 57.288681 3465.0 57.488731 3306.0 92.356827 3262.0 92.373596 5886.0 106.034058 3144.0 113.264977 3719.0 128.675797 3974.0 194.08107 272034.0 217.014923 14503.0 218.022903 196718.0 218.046844 6278.0 219.03093 733662.0 229.073074 21536.0 247.084442 4884.0 262.107056 1484175.0 304.1698 3538.0 450.079651 5528.0 456.573029 3764.0 464.098083 13088.0 465.110107 8183.0 480.130768 6552203.0 482.856567 6115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108337 PEPMASS=456.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3,4,5-trimethoxyphenyl)(1,3-oxazol-4-yl)]methylth io}hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc(OC)c1OC INCHI=InChI=1S/C21H23N5O5S/c1-10-13(9-32-21-25-16-18(26(21)3)22-11(2)23-19(16)27)24-20(31-10)12-7-14(28-4)17(30-6)15(8-12)29-5/h7-8H,9H2,1-6H3,(H,22,23,27) INCHIAUX=UDDHQXIMPZISOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108337 SCANS=5903 52.529259 2683.0 58.664299 2038.0 61.98912 2292.0 64.677849 2860.0 85.853287 2558.0 118.658318 2495.0 144.146118 2620.0 144.400635 2910.0 163.062408 5059.0 186.081665 2516.0 193.019196 13145.0 194.026962 610460.0 195.034653 88273.0 199.140228 2537.0 217.485825 2604.0 371.115448 2690.0 456.135254 247091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108338 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',5'-Trihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+ INCHIAUX=NXTSNFDLQUTBRV-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108338 SCANS=5904 58.44537 2672.0 68.811882 2790.0 68.998177 4243.0 69.034302 29493.0 71.013733 3849.0 76.188942 2405.0 79.019073 13272.0 81.034576 54383.0 85.029556 51855.0 85.40667 2785.0 92.995857 16080.0 93.034599 161045.0 95.013924 59186.0 97.029549 13977.0 99.008919 5236.0 107.013924 37821.0 108.021851 185823.0 109.02961 2645215.0 117.034668 63896.0 119.050308 411859.0 123.008797 61301.0 124.983681 3990.0 125.024437 37344.0 135.008896 164586.0 135.020554 6248.0 137.024353 29024.0 145.017944 3870.0 145.029633 48698.0 149.024506 79541.0 161.024536 302075.0 194.332092 2981.0 196.052887 5464.0 209.060623 18744.0 211.07634 20836.0 213.054779 3916.0 237.055908 48346.0 243.066467 5226.0 254.98616 123362.0 255.066498 1182906.0 255.159897 34235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108339 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',5'-Trihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+ INCHIAUX=NXTSNFDLQUTBRV-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108339 SCANS=5905 54.07288 2449.0 81.033752 34005.0 91.054207 3932.0 96.020866 27867.0 103.054352 23933.0 107.049332 15554.0 109.028938 3415.0 111.00808 4757.0 119.049149 12927.0 121.029388 3035.0 127.038857 12729.0 135.043991 16660.0 137.023331 5553842.0 137.441055 3322.0 147.043732 37185.0 156.274109 3326.0 163.038879 634783.0 169.064209 4349.0 187.075775 6514.0 193.15657 3111.0 197.05986 15114.0 211.075714 5755.0 215.070053 241912.0 228.771423 3301.0 239.069931 959457.0 257.080444 737679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108340 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',5'-Trihydroxychalcone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+ INCHIAUX=NXTSNFDLQUTBRV-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108340 SCANS=5906 51.58147 2461.0 66.76313 2946.0 73.976273 2685.0 82.42466 2655.0 85.028908 4081.0 88.175591 2526.0 92.401154 2649.0 92.694771 2383.0 93.03447 19974.0 95.013649 4591.0 108.021927 21494.0 109.029533 287257.0 119.050362 30298.0 135.008728 17403.0 137.023804 2942.0 138.827103 2457.0 145.029327 2600.0 149.025467 3222.0 161.02449 27168.0 210.256531 5514.0 237.056061 3686.0 255.066483 759213.0 306.91626 2669.0 414.345276 2809.0 466.339569 2784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108341 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',5'-Trihydroxychalcone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+ INCHIAUX=NXTSNFDLQUTBRV-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108341 SCANS=5907 54.613571 2385.0 66.752052 2426.0 68.061653 2515.0 69.353737 2554.0 87.736298 2581.0 102.445107 2438.0 105.032822 2740.0 131.048843 6431.0 135.043716 5631.0 141.069275 2802.0 155.085495 6474.0 165.069885 14039.0 183.080643 15872.0 211.074997 21969.0 224.081757 2977.0 238.058136 57127.0 239.069977 4803916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108342 PEPMASS=602.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(C)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-10-12-26(13-11-24)40-33(43)36(6)19-18-35(5)20-21-38(8)27(28(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,28,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=SITLREUMPRXNMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108342 SCANS=5908 55.054852 4743.0 66.735657 3418.0 67.054626 4935.0 69.070442 4887.0 81.070084 40415.0 83.049271 14138.0 83.085609 3711.0 90.977051 4602.0 93.069878 20242.0 95.048523 3314.0 95.08564 71196.0 97.064491 5701.0 104.275421 3773.0 105.070084 24693.0 107.085533 37200.0 108.08078 6805.0 109.101189 36779.0 119.085381 73042.0 121.101097 51982.0 123.080467 4137.0 123.116608 24910.0 133.101196 50629.0 135.07991 8050.0 135.116714 65989.0 136.197006 4868.0 137.132431 12931.0 143.085709 3637.0 145.101135 6262.0 147.116684 41459.0 149.096008 21752.0 149.13237 15586.0 159.117065 19292.0 161.096222 13017.0 161.132202 30330.0 163.111176 3245.0 163.1483 4670.0 171.11618 7247.0 173.132843 35707.0 175.112228 19469.0 175.147934 121898.0 177.163696 23943.0 185.380783 3905.0 187.14772 13068.0 189.163544 256673.0 191.179108 42271.0 197.132202 3906.0 199.149384 29708.0 201.127625 3848.0 201.163834 8046.0 203.14267 4185.0 213.162323 6036.0 215.143417 7206.0 215.180252 4752.0 217.158615 120137.0 227.17926 3381.0 230.154541 5611.0 231.17514 5239.0 235.171204 3368.0 253.193863 8144.0 258.185211 4244.0 267.209625 4541.0 271.205444 28936.0 277.179932 27735.0 284.548309 3276.0 324.231171 55815.0 326.247223 7384.0 389.320374 14447.0 398.807892 3570.0 407.3302 30042.0 413.050629 4477.0 448.330627 3698.0 449.341675 6452.0 467.351685 135492.0 542.397766 17270.0 602.4198 2588824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108343 PEPMASS=624.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(C)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-10-12-26(13-11-24)40-33(43)36(6)19-18-35(5)20-21-38(8)27(28(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,28,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=SITLREUMPRXNMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108343 SCANS=5909 90.976662 18126.0 103.761757 2957.0 133.815292 3176.0 136.197906 3626.0 158.963928 6770.0 177.023712 3050.0 191.87471 3589.0 216.922653 13624.0 217.158463 5541.0 226.951599 27627.0 247.928589 3311.0 284.812439 4831.0 352.800903 4345.0 352.898041 23008.0 362.927246 4028.0 420.884094 17850.0 488.788208 5065.0 488.872223 24427.0 556.765991 5128.0 556.859863 3921.0 564.381714 118210.0 582.391235 13399.0 605.403931 7007.0 624.401917 1414053.0 625.300903 4857.0 642.412231 221869.0 665.428955 217379.0 684.459351 15899.0 1074.923462 3716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108344 PEPMASS=600.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(C)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-10-12-26(13-11-24)40-33(43)36(6)19-18-35(5)20-21-38(8)27(28(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,28,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=SITLREUMPRXNMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108344 SCANS=5910 87.952942 3101.0 90.933449 4925.0 104.293472 3086.0 106.066109 21754.0 112.866272 3224.0 112.985123 4818.0 136.218597 3729.0 146.922226 3301.0 173.299118 4376.0 188.107849 6463.0 192.928879 6668.0 260.916443 5523.0 303.215271 4514.0 312.132141 3029.0 328.902924 17516.0 396.890839 20474.0 405.811249 3229.0 451.319763 27964.0 464.879944 15536.0 465.340881 4787.0 540.384766 96456.0 584.373779 4208.0 600.406738 3767571.0 600.973694 22518.0 852.108582 3976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108345 PEPMASS=646.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(C)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-10-12-26(13-11-24)40-33(43)36(6)19-18-35(5)20-21-38(8)27(28(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,28,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=SITLREUMPRXNMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108345 SCANS=5911 92.381119 3530.0 102.956711 55432.0 109.858803 3321.0 112.985367 29511.0 136.880814 2743.0 138.627213 2848.0 170.944046 11911.0 193.114105 4104.0 238.835876 13920.0 238.931824 28713.0 248.961502 4605.0 306.823395 15412.0 306.919434 49905.0 316.946259 3509.0 374.811798 11845.0 374.906647 36633.0 384.932495 3475.0 442.89444 20826.0 485.257141 3392.0 510.793976 5657.0 510.879639 39617.0 540.382629 3963.0 578.868713 16545.0 600.406494 835380.0 646.414001 33873.0 646.975769 12951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108346 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108346 SCANS=5912 55.150089 148723.0 57.330502 121726.0 75.649452 129513.0 92.35994 151535.0 94.050659 150576.0 94.61367 141055.0 104.26693 177709.0 119.050377 146669680.0 126.377037 131790.0 138.083618 125183.0 162.839111 129050.0 163.040207 24141136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108347 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108347 SCANS=5913 50.08329 2243.0 59.143631 2424.0 66.363388 2024.0 82.429482 2298.0 92.995529 4223.0 103.92041 4942.0 107.829933 2196.0 116.929237 2314.0 118.944183 2734.0 118.992638 85043.0 119.050262 1711850.0 134.894913 2558.0 142.993256 9582.0 146.690063 2487.0 162.839783 5395.0 162.893539 83609.0 163.0401 345788.0 167.252029 2409.0 173.322235 2502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108348 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108348 SCANS=5914 67.070702 2915.0 68.340981 3292.0 92.371246 3102.0 93.034477 5948.0 104.276894 2804.0 117.034233 4168.0 118.650017 3256.0 118.711273 3908.0 118.958252 10169.0 119.050232 8014744.0 119.138153 8896.0 119.390739 3856.0 162.893951 26902.0 163.040115 1187847.0 179.419495 2851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108349 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108349 SCANS=5915 50.195351 43979.0 71.049202 41193.0 80.912903 50403.0 91.05481 665024.0 104.25396 57652.0 119.049423 4982063.0 123.044273 264975.0 147.044128 35783172.0 165.054535 1025414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108350 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108350 SCANS=5916 65.039429 59434.0 67.47802 29955.0 73.933922 34101.0 82.378304 41873.0 82.904747 30254.0 85.914352 30743.0 91.05481 3606773.0 92.355331 34117.0 96.275864 32850.0 118.620911 38924.0 119.049454 12570609.0 147.044128 12076208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108351 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108351 SCANS=5917 65.039124 3797.0 69.912888 2704.0 72.538269 2621.0 75.589104 2464.0 79.123306 2521.0 86.820808 2519.0 91.054367 51030.0 95.048973 3941.0 118.674423 2732.0 119.049217 569816.0 123.04438 33421.0 126.475594 2669.0 146.583145 5938.0 147.044067 4800909.0 147.507294 4324.0 165.054611 142985.0 165.09024 2719.0 165.127228 2943.0 186.050278 2799.0 287.692322 3216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108352 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108352 SCANS=5918 65.039093 15660.0 66.735474 2820.0 73.8498 2367.0 89.7686 2449.0 91.054321 586625.0 92.365479 3183.0 97.007584 5627.0 117.003113 3065.0 119.04911 1905491.0 122.018188 3559.0 123.964272 16938.0 124.014816 41056.0 125.7519 2856.0 137.011551 26541.0 147.043945 1803830.0 155.022339 18164.0 165.006546 10028.0 185.486206 2355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108353 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108353 SCANS=5919 64.92778 5448.0 65.03907 3765.0 91.054451 256368.0 92.398651 3003.0 104.308472 3559.0 105.95401 3974.0 119.049248 1050788.0 123.964417 72526.0 124.015137 46952.0 133.16539 2258.0 142.025604 4325.0 147.044098 1124039.0 162.296478 2476.0 238.467529 2781.0 254.356125 2708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108354 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108354 SCANS=5920 51.22224 2700.0 60.524502 2954.0 62.018909 30147.0 65.03923 5238.0 67.499611 2510.0 71.142159 2434.0 79.0214 73443.0 82.381287 3846.0 84.959877 198165.0 86.956047 25750.0 86.963997 12454.0 87.673981 2863.0 91.054253 85011.0 92.357246 2917.0 95.049103 5328.0 102.970131 26054.0 105.481613 2607.0 105.980858 3628.0 114.487862 31330.0 114.98613 66572.0 115.981354 5971.0 116.479012 3299.0 118.728416 2911.0 119.04911 866478.0 123.044113 49152.0 123.492859 83800.0 123.99131 74102.0 134.919586 4902.0 135.000397 3713.0 135.499863 11313.0 137.0121 5749.0 137.476242 14117.0 144.422409 3258.0 144.489761 4786.0 144.988235 23837.0 145.983109 4368.0 146.582474 4993.0 147.043976 7493807.0 147.506821 4199.0 150.950851 25964.0 155.022476 3971.0 164.970062 3694.0 165.006332 15761.0 165.038391 6096.0 165.054565 181482.0 165.128784 4126.0 167.953217 3371.0 168.960938 32738.0 182.980423 15412.0 185.964615 10417.0 192.104263 3401.0 199.243851 2783.0 199.266998 3125.0 203.154068 3173.0 268.739807 3116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108355 PEPMASS=327.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108355 SCANS=5921 59.227001 1955.0 69.646172 1997.0 72.974701 2058.0 82.429283 2520.0 87.462692 1906.0 108.461937 2471.0 113.836693 2297.0 118.697853 2932.0 119.050339 44265.0 136.263992 2264.0 146.938477 5019.0 163.040115 32498.0 171.571274 2426.0 177.188583 2103.0 190.928757 4933.0 237.092255 2900.0 239.108231 2484.0 283.097778 8894.0 327.087097 91893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108356 PEPMASS=459.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-furylmethyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]d ec-3-yl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=NCc2ccco2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O6/c1-30-20-13-17(14-21(31-2)24(20)32-3)23-19-8-4-5-9-25(19,29)10-11-27(23)16-22(28)26-15-18-7-6-12-33-18/h6-7,12-14,19,23,29H,4-5,8-11,15-16H2,1-3H3,(H,26,28) INCHIAUX=GNGWXSYWMDWUTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108356 SCANS=5922 53.0392 32581.0 56.049931 43739.0 67.054611 356372.0 71.060654 64304.0 73.961594 6411.0 75.04451 7671.0 75.055634 43921.0 79.044388 6004.0 79.049591 5318.0 79.054733 44290.0 80.845589 17527.0 81.033737 19296716.0 81.070229 69145.0 81.222527 13169.0 85.03968 32160.0 85.076569 6704.0 87.055443 472203.0 91.054314 82353.0 93.069946 26063.0 94.065399 6189.0 95.085449 7287.0 96.044319 7794.0 98.060181 9511.0 99.055283 312759.0 104.294197 5033.0 107.049004 23408.0 107.085457 167524.0 107.093269 5807.0 109.101158 257437.0 110.059937 108965.0 113.07077 247092.0 118.065208 6566.0 119.085457 442765.0 122.059708 6674.0 122.260933 6304.0 124.075928 12330.0 125.070679 21588.0 125.095879 6871.0 136.075577 124905.0 137.059647 6960.0 137.070908 11688.0 137.095963 12714.0 139.086624 13831.0 148.051559 9006.0 149.07106 26907.0 151.075394 14018.0 154.062012 62872.0 155.08136 1515284.0 157.992981 5593.0 163.087296 54057.0 164.070816 10249.0 166.062393 149792.0 167.081497 3476963.0 169.085739 108524.0 176.082794 8235.0 177.077682 10193.0 179.070862 6894.0 181.084717 1996784.0 181.097458 2284829.0 188.083252 31596.0 189.090927 8581.0 191.070374 13652.0 192.077789 41120.0 195.101364 53539.0 197.080276 96478.0 201.090607 7963.0 201.127228 9425.0 202.098663 9213.0 203.10762 6936.0 204.077942 49952.0 205.085541 22378.0 205.121979 22876.0 206.093765 10799.0 207.101288 219936.0 208.096588 13575.0 212.118317 7973.0 213.126663 10613.0 219.100998 102742.0 220.108795 6488.0 221.116562 10821.0 228.114807 32801.0 229.122086 26476.0 230.130325 58868.0 231.101242 34442.0 233.116959 98299.0 240.949142 12774.0 243.138489 65170.0 244.145554 260930.0 245.11763 20279.0 245.154343 6910.0 256.146179 149997.0 259.138214 12847.0 260.139923 33746.0 261.148499 287095.0 265.11618 12442.0 270.149872 29093.0 272.139618 11334.0 273.155945 42903.0 274.144989 11264.0 275.163574 930540.0 279.158203 77448.0 284.163544 71077.0 285.172333 165202.0 286.144226 10890.0 287.163666 1024827.0 288.158844 36146.0 291.16861 22274.0 293.1745 95202.0 302.175354 41198.0 305.174805 66589.0 316.190002 556240.0 333.144348 248100.0 334.200439 100498.0 441.237701 7264834.0 444.228851 8113.0 456.718018 21773.0 459.248199 22469366.0 461.794769 25966.0 461.865906 6455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108357 PEPMASS=481.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-furylmethyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]d ec-3-yl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=NCc2ccco2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O6/c1-30-20-13-17(14-21(31-2)24(20)32-3)23-19-8-4-5-9-25(19,29)10-11-27(23)16-22(28)26-15-18-7-6-12-33-18/h6-7,12-14,19,23,29H,4-5,8-11,15-16H2,1-3H3,(H,26,28) INCHIAUX=GNGWXSYWMDWUTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108357 SCANS=5923 53.848881 2735.0 57.38699 2908.0 73.95813 3436.0 104.293808 3243.0 113.637367 3556.0 118.289017 3562.0 142.92984 2899.0 155.774826 3695.0 189.063629 11551.0 210.375732 6856.0 274.309753 3253.0 342.435333 3446.0 427.93985 3967.0 463.218567 58668.0 466.210693 3845.0 481.23053 5070123.0 483.992096 3410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108358 PEPMASS=503.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-furylmethyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]d ec-3-yl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=NCc2ccco2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O6/c1-30-20-13-17(14-21(31-2)24(20)32-3)23-19-8-4-5-9-25(19,29)10-11-27(23)16-22(28)26-15-18-7-6-12-33-18/h6-7,12-14,19,23,29H,4-5,8-11,15-16H2,1-3H3,(H,26,28) INCHIAUX=GNGWXSYWMDWUTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108358 SCANS=5924 92.397362 2707.0 93.088173 2618.0 100.787827 2660.0 102.659073 2253.0 118.676773 2483.0 139.862366 2358.0 145.657257 3210.0 198.525772 2622.0 319.175934 2487.0 382.47934 2748.0 490.456421 2813.0 503.238281 15619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108359 PEPMASS=493.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-furylmethyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]d ec-3-yl]acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=NCc2ccco2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O6/c1-30-20-13-17(14-21(31-2)24(20)32-3)23-19-8-4-5-9-25(19,29)10-11-27(23)16-22(28)26-15-18-7-6-12-33-18/h6-7,12-14,19,23,29H,4-5,8-11,15-16H2,1-3H3,(H,26,28) INCHIAUX=GNGWXSYWMDWUTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108359 SCANS=5925 51.85973 2208.0 61.242321 2928.0 66.309036 2673.0 73.967339 2616.0 99.848557 2883.0 102.220657 2456.0 104.299767 2880.0 104.317627 3061.0 117.268639 2424.0 154.230392 2219.0 171.248489 2477.0 210.863922 3019.0 260.845856 2720.0 266.387482 2793.0 288.979889 2600.0 337.459534 2791.0 493.209595 12291.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108360 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-10(2)11-4-6-12(7-5-11)20-13(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h4-7,9-10H,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=NPPPAQHDLFSFKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108360 SCANS=5926 71.188553 2627.0 82.407387 4229.0 94.440536 2801.0 95.967613 2523.0 106.065193 5123.0 134.059982 24301.0 144.081161 3556.0 151.062042 3551.0 158.50972 3230.0 159.103745 2661.0 181.017731 99491.0 181.034866 5413.0 195.033493 540285.0 207.096848 2509.0 209.628113 2644.0 210.809631 2707.0 213.044617 4143.0 220.988556 2757.0 223.028336 3158559.0 236.060059 3707.0 299.164734 2879.0 340.121613 26534.0 358.132629 333730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108361 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-10(2)11-4-6-12(7-5-11)20-13(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h4-7,9-10H,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=NPPPAQHDLFSFKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108361 SCANS=5927 52.467442 2508.0 79.029716 6272.0 111.48732 2634.0 134.0233 4440.0 138.624603 3289.0 149.047043 694999.0 152.029175 25700.0 165.042099 16135.0 172.077408 19950.0 173.085205 4220.0 178.069901 3825.0 179.003418 12684.0 180.011292 830200.0 181.019089 317204.0 193.019287 29791.0 195.03479 194190.0 206.064651 173621.0 207.916656 2681.0 221.014023 105159.0 282.101776 6468.0 282.136169 134489.0 313.112823 13868.0 356.118988 1605019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108362 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-10(2)11-4-6-12(7-5-11)20-13(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h4-7,9-10H,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=NPPPAQHDLFSFKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108362 SCANS=5928 51.897919 2683.0 59.893589 2855.0 66.753067 4154.0 76.386383 2903.0 104.299347 4773.0 106.545448 3171.0 173.043243 22337.0 204.007385 103177.0 213.037918 11505.0 217.015198 6631.0 230.059204 10827.0 245.010071 72376.0 365.092316 3739.0 380.114746 5356929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108363 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-10(2)11-4-6-12(7-5-11)20-13(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h4-7,9-10H,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=NPPPAQHDLFSFKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108363 SCANS=5929 55.066299 3608.0 58.769051 2737.0 66.361549 2998.0 66.758133 2701.0 67.042648 3531.0 67.556297 2840.0 82.416908 5175.0 92.397873 4289.0 104.308807 3611.0 118.679863 3776.0 136.238754 3630.0 149.046768 125852.0 158.005722 4233.0 172.077377 6152.0 180.011246 150814.0 181.018875 64898.0 181.035278 4351.0 195.034164 25439.0 206.06369 22664.0 221.013931 17848.0 282.13623 21118.0 303.218781 6525.0 356.118896 717737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108364 PEPMASS=397.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H25ClN2O5/c1-5-6-7-8-27-18(24)15-11(2)22(3)19(25)21-16(15)12-9-13(20)17(23)14(10-12)26-4/h9-10,16,23H,5-8H2,1-4H3,(H,21,25) INCHIAUX=HYLVOBYVKYVWPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108364 SCANS=5930 54.71999 3489.0 56.04998 979398.0 59.412071 3541.0 60.000431 2774.0 71.086098 5264.0 74.060349 4246.0 75.055557 63723.0 90.415298 3178.0 98.060043 52814.0 114.054657 3869.0 118.659012 3235.0 126.994682 6513.0 142.047974 2804.0 145.065659 4059.0 151.050583 23534.0 159.020905 6313.0 169.060715 132349.0 171.021194 14736.0 177.009979 12302.0 178.988556 4756.0 184.133392 5502.0 186.148926 7281.0 187.01561 76723.0 194.01297 4770.0 203.094574 2779.0 206.036636 4532.0 209.036026 52322.0 211.015366 51965.0 212.010895 19554.0 212.551331 3416.0 219.971375 2914.0 220.015198 5064.0 221.000397 14612.0 224.046829 31331.0 230.080765 4612.0 234.031769 20475.0 235.015366 121822.0 238.062561 35254.0 239.138596 216775.0 252.042572 28173.0 253.02594 289091.0 257.094055 10724.0 266.057404 344197.0 268.07312 4816.0 284.067841 67934.0 309.063477 16042.0 323.103729 30556.0 340.129303 16225.0 354.146088 1219058.0 368.853821 3150.0 397.152039 2180550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108365 PEPMASS=793.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H25ClN2O5/c1-5-6-7-8-27-18(24)15-11(2)22(3)19(25)21-16(15)12-9-13(20)17(23)14(10-12)26-4/h9-10,16,23H,5-8H2,1-4H3,(H,21,25) INCHIAUX=HYLVOBYVKYVWPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108365 SCANS=5931 56.049969 547962.0 60.12328 3683.0 71.085617 5150.0 71.461906 4875.0 73.958229 3703.0 75.055573 34224.0 93.143333 4666.0 98.060059 478012.0 102.757507 4222.0 109.299217 4229.0 116.070442 115906.0 142.049881 153292.0 151.049698 22038.0 169.060547 103652.0 171.020493 6042.0 174.675064 4528.0 177.008865 5889.0 186.148682 1024548.0 187.015366 56189.0 209.036118 23494.0 211.016266 9940.0 212.010635 961967.0 212.127762 92064.0 220.998093 5487.0 224.047943 20053.0 234.031601 9010.0 235.015167 80907.0 238.0047 5019.0 238.062943 19120.0 239.138733 149495.0 252.041519 23964.0 253.025864 136608.0 257.092224 9716.0 266.057373 260668.0 284.067291 71656.0 309.062195 16927.0 323.103363 22783.0 354.145935 349317.0 397.151978 4927448.0 438.177032 35210.0 771.490967 4196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108366 PEPMASS=395.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H25ClN2O5/c1-5-6-7-8-27-18(24)15-11(2)22(3)19(25)21-16(15)12-9-13(20)17(23)14(10-12)26-4/h9-10,16,23H,5-8H2,1-4H3,(H,21,25) INCHIAUX=HYLVOBYVKYVWPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108366 SCANS=5932 55.265491 2581.0 58.613998 2796.0 60.549549 2892.0 68.995552 3474.0 73.035599 3069.0 96.045448 3386.0 104.305801 3520.0 107.613503 2746.0 110.445381 2416.0 112.985626 2652.0 115.271439 2898.0 130.992325 22215.0 141.982544 3791.0 146.938324 16902.0 168.989761 5725.0 178.20842 2720.0 180.989273 12170.0 184.016861 16000.0 190.928848 26545.0 222.032623 6226.0 249.019028 4795.0 258.915253 10463.0 259.193787 2663.0 264.04303 12319.0 280.982635 5175.0 326.906311 3002.0 330.980103 229830.0 337.109009 266557.0 350.98819 4808.0 352.132416 876989.0 354.979706 34715.0 374.987579 34177.0 380.110168 4047.0 383.48764 3194.0 394.97937 71856.0 395.138153 472782.0 811.607727 2567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108367 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3',4'-Trihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)c(O)c1O INCHI=InChI=1S/C15H12O4/c16-12(8-6-10-4-2-1-3-5-10)11-7-9-13(17)15(19)14(11)18/h1-9,17-19H/b8-6+ INCHIAUX=MSDGTBGJKOTHCN-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108367 SCANS=5933 72.174057 3505.0 77.0392 4058.0 79.018341 3687.0 79.05452 4100.0 84.960426 4491.0 91.054337 5146.0 103.054199 324421.0 105.033928 5288.0 107.012642 21851.0 107.04924 26194.0 125.023331 36037.0 125.94294 3174.0 127.038811 4333.0 131.049194 2931284.0 133.028259 7364.0 135.007004 3698.0 137.023407 27462.0 137.712265 2934.0 140.068604 5325.0 151.039322 20113.0 152.009628 3921.0 153.018219 1406540.0 155.08551 34542.0 161.023865 5840.0 165.070145 35093.0 167.086014 4774.0 169.065048 16060.0 171.027634 16737.0 179.03389 110513.0 179.050293 6444.0 183.080276 48533.0 187.075912 7562.0 193.064804 138873.0 193.084167 6267.0 197.059845 6281.0 211.075241 178639.0 215.070282 38409.0 221.05983 66301.0 229.0858 6545.0 239.069977 563116.0 242.057144 250952.0 256.017761 4202.0 257.080566 7280800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108368 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3',4'-Trihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)c(O)c1O INCHI=InChI=1S/C15H12O4/c16-12(8-6-10-4-2-1-3-5-10)11-7-9-13(17)15(19)14(11)18/h1-9,17-19H/b8-6+ INCHIAUX=MSDGTBGJKOTHCN-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108368 SCANS=5934 79.416809 2513.0 82.899094 2408.0 92.995613 13868.0 95.01387 11966.0 107.013969 33111.0 109.029533 13404.0 123.009041 42130.0 124.016586 15750.0 125.024879 23239.0 141.071167 5550.0 151.003799 91749.0 155.086533 3844.0 157.065933 5757.0 164.01181 39204.0 167.086304 3431.0 169.014221 19724.0 169.066254 17321.0 171.082108 5324.0 175.481201 2727.0 176.36261 2450.0 183.081726 37880.0 185.06073 11767.0 193.066193 2847.0 196.001358 12717.0 199.076157 5520.0 209.060318 10750.0 211.076706 64910.0 213.055939 51850.0 214.994339 3122.0 227.071579 123462.0 237.054993 10157.0 254.986801 115013.0 255.066605 2410471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108369 PEPMASS=307.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=CVTKOXCKAZRIDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108369 SCANS=5935 63.023521 4933.0 65.001846 3374.0 72.984673 5110.0 73.95752 3754.0 82.404442 4806.0 89.038712 26063.0 92.383957 2998.0 98.999863 6697.0 103.606888 3141.0 124.654716 7241.0 125.015343 8575827.0 125.377022 14228.0 154.042007 4495.0 165.608704 3414.0 166.041672 50153.0 182.025787 32813.0 186.521454 3678.0 195.033264 5554.0 206.642853 3591.0 263.693542 3740.0 271.06485 17977.0 305.655273 5118.0 307.041046 5949681.0 308.436462 6405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108370 PEPMASS=329.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=CVTKOXCKAZRIDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108370 SCANS=5936 57.93478 2442.0 69.958717 2224.0 92.383522 3272.0 98.984306 38648.0 118.662857 3302.0 174.992508 10758.0 176.989609 4310.0 204.007675 254292.0 239.934464 2903.0 247.960388 3004.0 252.995193 2852.0 271.06424 18188.0 274.949219 2481.0 293.045074 6047.0 329.023224 2424687.0 346.072266 2847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108371 PEPMASS=305.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=CVTKOXCKAZRIDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108371 SCANS=5937 57.975269 3346.0 68.483879 2385.0 69.148956 2486.0 70.778641 2092.0 72.117737 2422.0 78.723083 2100.0 85.079117 2337.0 92.395813 3946.0 104.30629 2870.0 111.071404 2258.0 146.96138 28368.0 148.172592 2358.0 149.046753 32580.0 154.991379 3232.0 174.956161 87586.0 179.003845 9333.0 180.011292 985364.0 202.334534 2465.0 220.984299 13777.0 243.655975 2563.0 304.918213 17008.0 305.02713 344290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108372 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,3'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)13-7-12(18)10-4-5-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=ZJZSQGDOCUHCCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108372 SCANS=5938 52.424171 4074.0 68.997398 4557.0 69.033813 7105.0 73.943604 3475.0 92.365013 3801.0 95.148933 3696.0 104.270393 4820.0 107.012337 40970.0 109.028488 5208.0 119.048714 20118.0 121.028252 150441.0 125.023048 9499.0 135.007507 9575.0 137.022827 7023.0 145.016052 4341.0 145.027924 96581.0 153.017822 96506.0 163.038757 4988.0 169.064407 16476.0 181.066299 3956.0 197.058899 68178.0 203.033096 18758.0 215.069962 50940.0 225.053848 75337.0 229.049271 43173.0 243.064499 142347.0 253.048706 25554.0 254.056396 16031.0 269.911255 29544.0 270.051758 18171.0 271.059509 24116082.0 272.215027 32632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108373 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,3'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)13-7-12(18)10-4-5-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=ZJZSQGDOCUHCCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108373 SCANS=5939 77.222092 21529.0 83.649498 20798.0 86.928284 22281.0 87.187027 16573.0 95.013557 72793.0 107.014053 160460.0 117.034363 222156.0 118.670441 18843.0 119.049721 34246.0 123.009262 166200.0 133.029495 91960.0 135.008499 32912.0 143.050034 26028.0 149.023254 33217.0 151.003677 936171.0 157.065536 37493.0 167.050064 32751.0 169.013779 104090.0 169.049255 23983.0 169.066086 628314.0 169.082748 22437.0 171.045837 41188.0 180.057877 127915.0 181.066498 107628.0 183.044785 103836.0 185.060501 494659.0 195.04541 258120.0 196.053238 189648.0 197.060944 1213589.0 198.032074 36825.0 199.040436 79003.0 203.070877 24206.0 210.031967 137083.0 210.174866 32181.0 213.056213 685428.0 223.041275 242505.0 224.047958 356337.0 225.056 1301561.0 240.042664 103697.0 241.050735 1604553.0 251.034714 105305.0 252.042679 105562.0 268.03949 249240.0 269.045807 113613320.0 270.051392 27326.0 270.189056 28643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108374 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,3'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)13-7-12(18)10-4-5-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=ZJZSQGDOCUHCCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108374 SCANS=5940 51.647091 2914.0 74.094337 2913.0 92.384857 3304.0 104.282272 2669.0 215.084641 2832.0 215.684219 3228.0 218.134399 2955.0 225.054581 4722.0 269.045654 1700486.0 539.098694 10875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108375 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,3'-Trihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)13-7-12(18)10-4-5-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=ZJZSQGDOCUHCCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108375 SCANS=5941 55.15834 1997.0 73.951622 2470.0 76.307327 2235.0 79.553619 2192.0 84.959892 4911.0 90.582336 2073.0 92.375977 3899.0 118.652603 2442.0 127.220139 2014.0 136.209076 2293.0 151.966019 2037.0 156.380768 2132.0 158.927689 2894.0 174.421143 2088.0 176.936249 2130.0 186.922531 3988.0 204.932556 4401.0 214.917526 4247.0 232.927628 45930.0 234.950912 3037.0 250.938339 32373.0 293.041382 208085.0 293.137726 46974.0 293.171448 6247.0 311.052612 9609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108376 PEPMASS=427.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinolyl)](3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O5/c1-24(2,3)23(28)26-11-7-8-15-12-17(9-10-18(15)26)25-22(27)16-13-19(29-4)21(31-6)20(14-16)30-5/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) INCHIAUX=DEOQTDCSEWZNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108376 SCANS=5942 55.242081 2869.0 57.07045 462578.0 66.75161 3401.0 66.760139 3793.0 71.429619 2930.0 109.065048 24211.0 125.519913 3089.0 128.047638 3768.0 132.08078 71081.0 137.059814 7337.0 138.067551 6298.0 139.075089 5118.0 147.055801 6324.0 147.092102 29181.0 154.062576 454240.0 166.214264 3557.0 169.069565 6678.0 169.086105 195251.0 175.086731 45772.0 181.049988 20723.0 195.065384 711772.0 208.491501 10076.0 212.09166 6951.0 213.333481 3192.0 231.149887 28795.0 259.144257 212929.0 315.132233 5317.0 325.154205 4771.0 327.133392 4605.0 328.142334 4294.0 342.157379 14353.0 343.165131 85375.0 412.199188 16066.0 424.942505 3819.0 427.222748 4806290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108377 PEPMASS=449.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinolyl)](3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O5/c1-24(2,3)23(28)26-11-7-8-15-12-17(9-10-18(15)26)25-22(27)16-13-19(29-4)21(31-6)20(14-16)30-5/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) INCHIAUX=DEOQTDCSEWZNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108377 SCANS=5943 50.933979 2677.0 56.37973 3052.0 62.05579 2652.0 80.90065 3189.0 103.890427 2907.0 126.351067 2726.0 132.481644 3026.0 203.031784 13240.0 222.40509 2910.0 234.397949 3494.0 403.164001 4627.0 419.156189 5949.0 434.18103 13389.0 449.204559 6087210.0 451.674835 4058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108378 PEPMASS=425.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinolyl)](3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O5/c1-24(2,3)23(28)26-11-7-8-15-12-17(9-10-18(15)26)25-22(27)16-13-19(29-4)21(31-6)20(14-16)30-5/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) INCHIAUX=DEOQTDCSEWZNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108378 SCANS=5944 73.969162 2790.0 75.389549 2691.0 82.416641 3380.0 92.398872 3478.0 137.024139 5048.0 168.989273 3376.0 187.337982 2912.0 208.455994 12259.0 211.063705 2851.0 257.130768 3016.0 324.123901 3630.0 325.120972 11037.0 340.142792 43374.0 353.114838 4258.0 355.605804 3044.0 379.165314 2763.0 380.138153 10970.0 381.180359 5376.0 394.151733 11871.0 395.161896 460033.0 397.180573 4276.0 404.97995 16496.0 409.178223 105813.0 410.185638 204144.0 424.992157 39290.0 425.209167 2596934.0 533.536865 3018.0 598.684143 3055.0 610.871643 2838.0 796.650208 3106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108379 PEPMASS=471.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinolyl)](3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O5/c1-24(2,3)23(28)26-11-7-8-15-12-17(9-10-18(15)26)25-22(27)16-13-19(29-4)21(31-6)20(14-16)30-5/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) INCHIAUX=DEOQTDCSEWZNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108379 SCANS=5945 63.296452 2418.0 89.299103 2685.0 92.395782 3790.0 97.061882 2978.0 100.852882 2303.0 104.303368 2967.0 112.985512 9812.0 136.236542 2748.0 199.579086 3058.0 213.137299 2576.0 268.205383 2810.0 340.141876 5722.0 366.980804 15355.0 386.984741 4150.0 395.16156 88796.0 409.175995 22591.0 410.185089 43657.0 425.209015 554107.0 436.347717 2645.0 470.987732 14657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108380 PEPMASS=445.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromo-2-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-on e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccc(Br)cc4F)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H22BrFN2O2/c1-15-2-5-19-17(11-22(27)28-21(19)10-15)14-26-8-6-25(7-9-26)13-16-3-4-18(23)12-20(16)24/h2-5,10-12H,6-9,13-14H2,1H3 INCHIAUX=XPKIWYDHUXICBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108380 SCANS=5946 50.247791 2877.0 55.838169 3356.0 56.0499 5538.0 62.618641 3141.0 68.426422 3583.0 71.060699 5031.0 83.060661 370934.0 83.106003 3440.0 84.068542 31637.0 85.076279 55220.0 85.700348 2863.0 87.091751 4205.0 97.07608 155816.0 99.091614 4102.0 104.293221 4307.0 107.029282 5633.0 108.03701 3105.0 113.515968 3554.0 145.064804 20718.0 159.077698 3354.0 163.099274 27015.0 170.510788 3851.0 173.059601 5832.0 174.067657 7133.0 175.074814 6346.0 186.955307 2926937.0 188.106476 4835.0 188.954025 4161.0 202.08577 6642.0 203.095001 24272.0 214.08577 19257.0 215.092957 7318.0 215.981354 4593.0 216.101913 179788.0 227.980957 5845.0 228.100159 5093.0 229.132599 6054.0 229.997513 99551.0 251.016068 23010.0 257.128326 118982.0 258.136139 158655.0 271.023102 7281.0 365.165924 6728.0 445.091675 5416578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108381 PEPMASS=467.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromo-2-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-on e CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccc(Br)cc4F)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H22BrFN2O2/c1-15-2-5-19-17(11-22(27)28-21(19)10-15)14-26-8-6-25(7-9-26)13-16-3-4-18(23)12-20(16)24/h2-5,10-12H,6-9,13-14H2,1H3 INCHIAUX=XPKIWYDHUXICBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108381 SCANS=5947 66.579247 2617.0 73.590729 2361.0 104.310532 2658.0 115.09874 2352.0 136.245743 2658.0 215.547165 3534.0 249.324097 2484.0 259.098633 2907.0 467.073883 271384.0 493.081879 2937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108382 PEPMASS=359.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[methyl(methylsulfonyl)amino]phenoxy}methyl)hydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(c1ccc(OCc2cc(O)nc3ccccc23)cc1)S(C)(=O)=O INCHI=InChI=1S/C18H18N2O4S/c1-20(25(2,22)23)14-7-9-15(10-8-14)24-12-13-11-18(21)19-17-6-4-3-5-16(13)17/h3-11H,12H2,1-2H3,(H,19,21) INCHIAUX=RMLHZPKNJJJCAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108382 SCANS=5948 52.089581 3040.0 54.280941 2978.0 65.804848 3547.0 79.93792 3190.0 94.065353 5529.0 121.051819 5281.0 122.059967 1852081.0 127.154419 4022.0 130.065033 54342.0 135.067871 7652.0 141.056778 7037.0 146.059845 36572.0 158.059998 36882.0 159.06778 4858302.0 169.362549 3348.0 201.045151 122050.0 205.768723 3658.0 248.071075 7342.0 251.117889 17351.0 261.102875 5793.0 262.110321 8038.0 263.118256 14002.0 264.089294 45559.0 265.097229 39585.0 278.910522 5485.0 279.112152 122495.0 280.120178 3840794.0 321.694092 4037.0 327.96524 3536.0 359.105316 3880094.0 360.875732 4465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108383 PEPMASS=381.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[methyl(methylsulfonyl)amino]phenoxy}methyl)hydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(c1ccc(OCc2cc(O)nc3ccccc23)cc1)S(C)(=O)=O INCHI=InChI=1S/C18H18N2O4S/c1-20(25(2,22)23)14-7-9-15(10-8-14)24-12-13-11-18(21)19-17-6-4-3-5-16(13)17/h3-11H,12H2,1-2H3,(H,19,21) INCHIAUX=RMLHZPKNJJJCAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108383 SCANS=5949 66.740372 2976.0 77.411652 3441.0 79.769157 3096.0 82.393982 3377.0 92.37429 3010.0 97.814392 3397.0 104.277283 2938.0 130.065338 3751.0 144.041916 74508.0 147.716232 3236.0 159.067551 5992.0 181.049545 468616.0 185.524261 3141.0 223.027267 4656.0 273.076141 4708.0 301.094543 43967.0 302.101654 18280.0 381.087219 7513539.0 383.018372 3696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108384 PEPMASS=357.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-({4-[methyl(methylsulfonyl)amino]phenoxy}methyl)hydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(c1ccc(OCc2cc(O)nc3ccccc23)cc1)S(C)(=O)=O INCHI=InChI=1S/C18H18N2O4S/c1-20(25(2,22)23)14-7-9-15(10-8-14)24-12-13-11-18(21)19-17-6-4-3-5-16(13)17/h3-11H,12H2,1-2H3,(H,19,21) INCHIAUX=RMLHZPKNJJJCAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108384 SCANS=5950 54.850849 2029.0 63.962101 115698.0 77.474419 2937.0 78.985802 834568.0 82.397293 2397.0 92.376503 3393.0 99.394157 2333.0 101.446381 2257.0 104.285873 3043.0 134.061554 5176.0 157.053284 49104.0 158.061096 65197.0 161.284409 2560.0 172.076141 4228.0 189.042999 82570.0 224.861557 3595.0 259.08786 13586.0 268.849945 3999.0 277.063568 4030.0 277.098083 119801.0 293.129486 11835.0 312.840607 5412.0 357.091492 345315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108385 PEPMASS=823.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rifampicin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+ INCHIAUX=JQXXHWHPUNPDRT-VOINHNLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108385 SCANS=5951 58.06554 173061.0 59.04948 14743.0 65.038673 57123.0 67.054527 451455.0 69.029457 9246.0 69.033798 250235.0 69.07019 269146.0 70.065407 66676.0 71.0494 58681.0 72.081337 9412.0 73.065224 6725.0 75.776443 6694.0 77.038963 7011.0 79.054443 233297.0 81.033684 14540.0 81.070053 372342.0 83.049263 130757.0 83.085793 65796.0 84.068466 9041.0 85.028671 28661.0 85.064934 187223.0 85.076462 9185.0 87.043663 7179.0 91.054169 328906.0 93.06987 732510.0 94.077713 10923.0 95.049133 902000.0 95.085518 2321337.0 97.02832 67687.0 97.064713 462119.0 97.0756 128531.0 97.101044 52294.0 98.083977 83963.0 99.043907 50003.0 99.08017 31758.0 99.091713 318520.0 100.099602 83572.0 101.107193 1097848.0 103.053917 12906.0 105.069763 563069.0 107.049294 23952.0 107.085373 1881445.0 108.056503 24773.0 109.028397 10414.0 109.064682 945341.0 109.101028 595168.0 111.043983 57898.0 111.080254 471157.0 113.059189 54237.0 113.095886 13124.0 114.102341 37041.0 115.039322 7210.0 115.054222 26659.0 116.117317 6911.0 117.069641 101125.0 119.085403 581009.0 120.057289 6868.0 121.064636 382386.0 121.101044 661851.0 123.080254 2235665.0 123.116158 125941.0 125.059837 51042.0 125.095901 475034.0 127.074982 14590.0 128.061829 11893.0 129.069534 30498.0 130.077698 54709.0 131.085281 143800.0 133.064713 135370.0 133.101028 542932.0 135.080246 795898.0 135.116592 368848.0 137.059509 94392.0 137.095947 717635.0 137.132385 87400.0 139.07518 237596.0 139.111603 50794.0 141.090927 41893.0 142.07753 34917.0 143.085251 123553.0 144.093185 15726.0 145.100983 844418.0 146.072708 8429.0 147.080414 125938.0 147.116577 623404.0 149.060013 70843.0 149.09584 176667.0 149.132385 110179.0 151.075195 3930183.0 151.111435 142987.0 153.090714 498764.0 153.126236 8979.0 155.085205 40124.0 155.106476 160007.0 156.093262 27773.0 157.101059 264961.0 158.072449 14144.0 158.108826 37790.0 159.080521 74247.0 159.116577 490221.0 160.088058 29150.0 161.095871 902853.0 161.131195 91078.0 163.111511 2623554.0 165.090973 39150.0 165.12706 332763.0 167.069412 12735.0 167.085327 10587.0 169.085907 20264.0 169.101074 36362.0 170.108612 59731.0 171.080093 27132.0 171.101166 12955.0 171.116653 184366.0 172.087433 16081.0 172.123947 14120.0 173.095901 608621.0 173.132202 457486.0 174.103348 10795.0 174.138306 9649.0 175.074997 28365.0 175.111481 596883.0 175.147644 151000.0 176.119385 25261.0 177.090637 171993.0 177.127182 229223.0 177.163666 7493.0 179.106369 1757124.0 181.101425 30692.0 181.12204 140311.0 183.116699 108284.0 183.137589 46453.0 184.124542 8592.0 185.095398 54835.0 185.132202 264083.0 186.103699 42819.0 187.111374 62812.0 187.147736 113579.0 189.091049 101682.0 189.127304 91373.0 189.163208 26212.0 191.106308 1079061.0 191.141861 58299.0 193.102768 17701.0 193.121933 268785.0 195.116669 67004.0 195.137695 39939.0 196.124115 11054.0 197.095596 10348.0 197.132355 71498.0 198.139755 39947.0 199.112061 84837.0 199.147552 89003.0 200.155899 12372.0 201.091644 8559.0 201.126968 316681.0 201.160126 10007.0 203.1073 60285.0 203.142685 170443.0 205.121918 56818.0 207.100632 33314.0 207.119186 10794.0 207.13678 8833.0 208.12439 9352.0 209.115967 562831.0 210.139938 10269.0 211.111465 25321.0 211.130127 17376.0 211.148239 39431.0 211.433456 8488.0 213.127243 131333.0 213.163712 28433.0 215.10585 12914.0 215.143326 57638.0 216.151077 9155.0 217.121704 93319.0 217.158295 44885.0 219.137558 301121.0 221.114563 10149.0 221.133148 13154.0 221.15274 75219.0 222.139664 13941.0 223.111374 40842.0 223.148926 57839.0 224.119232 11780.0 225.126999 26295.0 225.163895 55979.0 227.104919 9271.0 227.143646 55132.0 227.179321 12205.0 229.122543 25013.0 231.112808 12650.0 231.137482 216922.0 233.11702 7687.0 233.154068 12175.0 235.130463 13901.0 236.154648 8387.0 237.12529 52271.0 237.149017 33953.0 238.133636 7204.0 239.142731 52678.0 241.122345 24842.0 241.159042 46411.0 241.194351 38616.0 243.173904 40662.0 245.114807 7676.0 245.153 7711.0 245.18718 7419.0 246.139725 12818.0 247.133011 7653.0 249.150543 49767.0 251.146606 8716.0 251.17868 108881.0 253.158981 87870.0 255.138016 34151.0 255.173828 46860.0 257.056213 9265.0 257.152954 30311.0 259.168304 29618.0 261.158936 51901.0 261.189392 11539.0 264.149902 39468.0 269.189331 173763.0 271.168915 151166.0 273.184387 10261.0 277.179535 12888.0 279.173798 286538.0 285.18515 13094.0 287.199951 80983.0 289.17923 135061.0 297.184143 581611.0 299.065186 179434.0 315.194672 486646.0 333.2052 179563.0 357.204895 31175.0 375.216125 77869.0 397.152557 11901.0 398.155701 40264.0 399.165405 1886872.0 451.159393 15896.0 452.167511 9317.0 469.169769 27516.0 686.554016 7166.0 731.360779 44080.0 773.37085 39570.0 785.655334 7904.0 791.384705 7910940.0 797.17865 8760.0 805.398987 7664.0 823.40979 1952253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108386 PEPMASS=821.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rifampicin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+ INCHIAUX=JQXXHWHPUNPDRT-VOINHNLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108386 SCANS=5952 59.013371 26093.0 59.4683 3723.0 60.535702 3893.0 66.57711 3983.0 67.208267 3957.0 83.049957 17484.0 91.191757 4018.0 104.283157 5174.0 113.944794 4663.0 118.647797 6890.0 123.081337 42487.0 125.060539 5370.0 136.07663 48209.0 143.403473 4618.0 164.071228 38605.0 204.103546 5449.0 225.832397 4314.0 259.050354 8425.0 270.040649 186255.0 271.048309 29689.0 272.058197 18925.0 282.042511 19327.0 283.050049 22021.0 284.057678 16960.0 285.06601 18742.0 296.056854 50011.0 297.051605 498333.0 298.059387 442655.0 299.067902 122396.0 300.049713 6621.0 303.038177 17710.0 309.06369 8003.0 310.072754 5457.0 322.073608 17109.0 323.081024 24763.0 324.088715 18998.0 325.048431 24184.0 325.096466 21082.0 364.083862 6846.0 376.083313 18078.0 377.079102 6924.0 380.128326 23809.0 381.132904 28697.0 382.140991 23730.0 390.090851 22375.0 391.093628 38448.0 393.114716 5284.0 397.151764 631908.0 401.116608 9215.0 404.112671 4631.0 419.118713 4818.0 420.135376 37757.0 476.223145 4441.0 490.188721 22402.0 501.217041 5688.0 519.223816 7179.0 534.212891 4759.0 606.270935 6360.0 626.265747 20337.0 627.260193 4239.0 630.262512 20183.0 690.275208 19058.0 722.309387 54706.0 729.349304 30839.0 761.380737 5479.0 789.376099 18429.0 821.400024 4300792.0 822.391418 38798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108387 PEPMASS=845.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rifampicin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+ INCHIAUX=JQXXHWHPUNPDRT-VOINHNLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108387 SCANS=5953 59.0495 5255.0 65.038742 4788.0 65.781799 4546.0 67.054451 28411.0 69.033791 6561.0 69.070122 11168.0 70.065407 56869.0 72.081047 4743.0 74.407043 4892.0 77.482727 5422.0 79.054092 6894.0 80.581238 5264.0 81.070038 24933.0 82.052658 5107.0 83.049263 5502.0 84.08091 7686.0 85.410843 5404.0 87.044037 21946.0 91.054398 8145.0 93.06974 24959.0 95.049026 20015.0 95.085541 159131.0 97.064796 23007.0 97.075958 170581.0 98.083687 47947.0 99.091583 91698.0 101.107002 8034.0 105.069817 18395.0 107.085457 66773.0 109.025436 10348.0 109.06424 49211.0 109.100937 9325.0 109.304428 4798.0 112.086792 24769.0 119.085373 11994.0 121.064056 8743.0 121.101349 20750.0 123.080132 88094.0 125.095337 8770.0 133.102051 5421.0 135.079971 29390.0 137.097183 7994.0 138.102478 8569.0 145.06221 29257.0 145.100983 9445.0 147.077988 5598.0 147.548874 4758.0 151.074814 74160.0 153.090378 10767.0 159.115982 6737.0 161.082199 13449.0 161.095291 8450.0 162.088608 28602.0 163.11116 27641.0 175.072571 31395.0 175.111023 5877.0 177.088333 22784.0 179.104111 21154.0 190.083603 232220.0 191.10527 9661.0 207.099655 44657.0 218.115128 11789.0 233.114151 44138.0 235.094101 22605.0 235.12944 36256.0 248.125015 82117.0 265.139923 53069.0 267.120056 25822.0 279.027435 10978.0 293.135284 41399.0 295.044189 8736.0 300.191406 11733.0 301.17868 5593.0 302.184875 6495.0 305.030029 7041.0 306.037628 24256.0 307.044373 69112.0 308.052277 9094.0 318.203064 50342.0 320.040344 77379.0 321.047607 160584.0 322.054321 83037.0 323.06488 8765.0 325.081085 6364.0 325.160828 10314.0 350.0737 7447.0 364.131805 7727.0 372.213287 240273.0 374.229218 25049.0 386.114075 11720.0 387.214294 9994.0 397.080872 8339.0 398.088257 9767.0 400.07959 11359.0 402.128754 8760.0 404.118591 5492.0 404.240448 114735.0 405.126038 7958.0 416.098114 5584.0 420.138916 96478.0 421.144043 6987.0 428.112915 7684.0 429.117523 24176.0 430.12915 5911.0 432.23349 109448.0 443.120789 29506.0 444.123627 9322.0 455.119965 35948.0 457.115051 9269.0 458.120636 30545.0 464.260101 57597.0 471.114777 72625.0 472.125763 8607.0 473.130951 21531.0 506.321899 6146.0 516.159363 6229.0 525.213013 28988.0 543.21875 43101.0 553.205933 23421.0 571.217102 35058.0 583.24231 24355.0 585.236511 6990.0 586.23999 7664.0 599.243591 8844.0 601.258972 8986.0 629.25415 6868.0 637.250854 9696.0 640.253967 10782.0 653.248901 36323.0 655.263489 7665.0 659.254639 7319.0 669.279297 24422.0 685.272522 33889.0 687.26355 6321.0 699.334778 6852.0 713.271118 55296.0 730.280334 165408.0 732.299133 9650.0 735.337036 6780.0 745.293823 435989.0 747.311584 18366.0 753.345154 131518.0 759.356079 8459.0 785.372803 76280.0 786.372009 7641.0 813.366882 1693817.0 827.381531 9262.0 839.064331 18708.0 845.393188 9953692.0 851.798706 10223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108388 PEPMASS=406.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(phenylcarbonyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H23NO5/c1-28-20-13-16(14-21(29-2)23(20)30-3)15-25-24(27)19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,25,27) INCHIAUX=TVVJVONSGQXDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108388 SCANS=5954 66.735832 4302.0 73.945137 4121.0 75.559097 3381.0 77.131577 2888.0 78.046463 2942.0 91.054352 5881.0 116.251511 2922.0 123.044373 2864.0 136.051514 24405.0 136.198044 3610.0 137.05899 22196.0 138.067307 17140.0 148.051743 89978.0 151.039291 4736.0 165.054657 5144.0 166.062256 208446.0 169.085922 3199.0 177.032776 3166.0 181.085693 6594944.0 209.059372 209775.0 209.077438 4555.0 210.062958 3365.0 216.766571 3520.0 238.086914 6286.0 374.139008 6425.0 380.298798 4237.0 406.163147 67061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108389 PEPMASS=450.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(phenylcarbonyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H23NO5/c1-28-20-13-16(14-21(29-2)23(20)30-3)15-25-24(27)19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,25,27) INCHIAUX=TVVJVONSGQXDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108389 SCANS=5955 60.99258 2715.0 61.107731 2424.0 63.059849 2464.0 79.792473 3244.0 104.280701 2630.0 109.257507 2763.0 148.088547 2400.0 165.04306 10717.0 178.049561 4336.0 180.066315 99468.0 181.065506 67924.0 192.029984 3701.0 199.076218 13384.0 211.157288 4220.0 222.075806 3706.0 261.626251 2437.0 274.530243 2527.0 359.074982 4100.0 374.101776 30790.0 388.121887 4244.0 404.150085 1001138.0 450.153961 4592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108390 PEPMASS=428.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(phenylcarbonyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H23NO5/c1-28-20-13-16(14-21(29-2)23(20)30-3)15-25-24(27)19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,25,27) INCHIAUX=TVVJVONSGQXDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108390 SCANS=5956 66.74218 2871.0 73.949577 3273.0 92.373451 4186.0 104.284988 3531.0 137.42395 3511.0 181.086044 7048.0 185.400299 3571.0 413.124359 14425.0 428.146027 7161200.0 434.536591 3141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108391 PEPMASS=404.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(phenylcarbonyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H23NO5/c1-28-20-13-16(14-21(29-2)23(20)30-3)15-25-24(27)19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,25,27) INCHIAUX=TVVJVONSGQXDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108391 SCANS=5957 53.182949 2944.0 56.077709 3303.0 60.99247 6605.0 63.229351 2561.0 73.9599 3071.0 90.881248 3233.0 121.028893 12495.0 150.019241 14889.0 153.019318 4075.0 153.055206 3570.0 164.035812 5292.0 165.042938 265407.0 165.60054 3440.0 178.05098 92707.0 179.058456 13886.0 180.066513 868145.0 181.065735 540432.0 192.030167 62887.0 192.066895 5268.0 197.061142 30490.0 199.076279 92675.0 206.046127 5122.0 207.053513 17955.0 208.457626 15914.0 222.076492 37133.0 225.055771 13510.0 248.875488 3441.0 274.500336 3252.0 331.086731 4161.0 358.068787 3901.0 359.080109 163645.0 374.103149 179956.0 374.157196 7063.0 388.119812 46719.0 389.128784 15011.0 404.15033 5600941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108392 PEPMASS=254.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14) INCHIAUX=JUSWZYFYLXTMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108392 SCANS=5958 55.899929 3011.0 60.063709 2565.0 63.961979 82489.0 63.965519 3958.0 64.969757 10700.0 82.407379 2735.0 87.957657 2333.0 92.383148 2606.0 93.034554 36052.0 103.349403 2294.0 104.294594 3832.0 141.001694 2819776.0 182.129395 3303.0 193.222412 2528.0 254.049683 882619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108393 PEPMASS=256.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14) INCHIAUX=JUSWZYFYLXTMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108393 SCANS=5959 50.015678 18772.0 51.023441 23778.0 53.039101 132455.0 53.618359 3479.0 54.405361 2957.0 55.01836 7376.0 55.15657 3523.0 55.193192 3232.0 69.057991 5683.0 70.065567 83240.0 70.069656 3552.0 71.87265 3324.0 77.034126 11272.0 77.03949 96412.0 79.49176 3833.0 81.033752 53483.0 82.392593 4191.0 84.044487 4661.0 92.373451 3900.0 95.049301 135220.0 105.044769 49765.0 108.509399 3527.0 118.06385 4374.0 118.648438 5616.0 133.959137 15480.0 141.000488 2876963.0 159.010788 34228.0 177.949127 16964.0 195.959534 15224.0 209.274658 20938.0 210.058273 14494423.0 210.84726 19797.0 232.926865 4044.0 255.179642 4174.0 256.063568 472826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108394 PEPMASS=278.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14) INCHIAUX=JUSWZYFYLXTMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108394 SCANS=5960 61.04948 2625.0 65.369453 3120.0 88.95858 3214.0 100.459991 3127.0 118.637108 3722.0 151.944748 3569.0 157.94693 4977.0 164.534668 2961.0 174.953171 5734.0 278.045593 7828797.0 296.056244 20918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108395 PEPMASS=509.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14) INCHIAUX=JUSWZYFYLXTMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108395 SCANS=5961 63.96225 3573.0 66.746078 2873.0 67.446129 2628.0 71.188477 2431.0 86.005417 2991.0 92.382828 2855.0 141.001602 247988.0 142.349716 2691.0 170.223969 2879.0 254.049576 416561.0 258.490143 3054.0 440.976929 3668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108396 PEPMASS=279.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 8-chloro-1,2,3,4-tetrahydropyridino[4,3-b]indole-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 INCHI=InChI=1S/C14H15ClN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3 INCHIAUX=WIJWERWHPCJVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108396 SCANS=5962 50.735569 3004.0 52.355419 3218.0 57.153938 2724.0 58.065529 6021.0 62.02422 28897.0 65.85186 2582.0 74.684227 3055.0 77.07756 2993.0 79.828888 2949.0 80.947861 13769.0 82.405373 3868.0 90.055038 41877.0 92.38414 4110.0 99.105721 3637.0 102.047867 4024.0 102.054947 65475.0 128.061752 4881.0 143.073532 3847.0 145.088394 4420.0 149.023254 20101.0 154.065048 74663.0 155.072952 477026.0 163.030487 12353.0 164.02623 96614.0 170.083771 3889.0 171.091675 5676.0 172.098083 10285.0 178.041824 352412.0 180.056396 30066.0 190.041824 7054929.0 192.058243 25582.0 198.07843 20421.0 206.058792 31937.0 207.049255 23909.0 207.068375 33139.0 218.073944 7061.0 233.047363 168103.0 243.112869 7156.0 244.120377 17536.0 249.041306 3887.0 250.065964 38263.0 251.039459 39004.0 251.061539 16143.0 279.089813 2232162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108397 PEPMASS=277.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 8-chloro-1,2,3,4-tetrahydropyridino[4,3-b]indole-2-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 INCHI=InChI=1S/C14H15ClN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3 INCHIAUX=WIJWERWHPCJVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108397 SCANS=5963 59.572788 2554.0 88.040092 3677.0 92.40229 2448.0 110.021561 2570.0 117.94519 2792.0 176.027374 1853457.0 185.436981 3185.0 185.550217 3334.0 192.989395 37483.0 203.016479 8993.0 203.038025 168120.0 205.054428 4892.0 208.341629 3871.0 208.360779 9693.0 212.995636 6265.0 231.033508 30796.0 233.04985 16725.0 234.73407 3115.0 248.227676 2828.0 255.626709 3466.0 256.983521 4509.0 277.075104 2892164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108398 PEPMASS=313.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 8-chloro-1,2,3,4-tetrahydropyridino[4,3-b]indole-2-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 INCHI=InChI=1S/C14H15ClN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3 INCHIAUX=WIJWERWHPCJVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108398 SCANS=5964 60.300831 1908.0 66.75631 3164.0 71.231003 2239.0 78.826897 2128.0 85.289146 2385.0 91.70607 2443.0 92.393272 2688.0 95.498154 2243.0 107.666481 2277.0 120.090767 2455.0 132.814758 2217.0 193.802872 2400.0 222.059982 2177.0 234.075516 2264.0 250.971802 2454.0 268.983063 9720.0 277.076843 13486.0 292.983643 53880.0 295.069122 2728.0 312.991486 32263.0 313.239685 4451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108399 PEPMASS=421.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-18(14-21(30-2)22(20)31-3)24(28)26-19-11-9-17(10-12-19)23(27)25-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=YTGBEQXRJJEIIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108399 SCANS=5965 62.447151 3015.0 65.038902 49684.0 90.277153 3398.0 91.054291 2787376.0 92.363907 3549.0 103.385384 3541.0 109.064407 4378.0 118.638603 3833.0 121.028397 20180.0 136.186798 3670.0 138.06691 7749.0 146.023407 16397.0 152.046707 3854.0 154.062271 140533.0 157.952438 3991.0 163.049896 21692.0 169.08548 85493.0 175.049652 17514.0 181.049149 68934.0 181.085464 4485.0 191.373596 3357.0 195.064865 831834.0 210.090942 112433.0 218.023193 3265.0 231.675873 3740.0 244.108505 41120.0 253.096878 67653.0 259.131683 14831.0 288.121613 20379.0 292.998962 3004.0 313.116364 5731.0 314.101349 347928.0 343.127838 5932.0 378.169922 4158.0 406.148315 4808.0 421.174591 4645930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108400 PEPMASS=419.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-18(14-21(30-2)22(20)31-3)24(28)26-19-11-9-17(10-12-19)23(27)25-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=YTGBEQXRJJEIIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108400 SCANS=5966 66.122391 2419.0 75.096603 2722.0 109.029846 3428.0 120.581146 2504.0 127.535828 2628.0 135.032761 14308.0 137.023895 20515.0 147.161942 2497.0 168.752808 2868.0 236.979874 5908.0 251.082703 59464.0 305.408478 2797.0 314.987152 3884.0 334.094849 10341.0 345.086853 5766.0 361.119812 5553.0 370.095001 3619.0 371.103821 14294.0 374.091522 46428.0 375.134094 12652.0 385.120575 10466.0 388.106995 28960.0 389.114319 405079.0 403.129242 43772.0 404.138275 64111.0 419.161346 1423574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108401 PEPMASS=443.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-18(14-21(30-2)22(20)31-3)24(28)26-19-11-9-17(10-12-19)23(27)25-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=YTGBEQXRJJEIIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108401 SCANS=5967 53.490589 2702.0 53.494289 2587.0 66.737869 2575.0 69.821327 2379.0 92.373123 2630.0 101.231934 2963.0 104.370064 2429.0 118.649048 3060.0 185.382095 3798.0 206.26149 3057.0 266.812988 2747.0 281.90799 3047.0 392.642273 3059.0 402.105804 34556.0 443.157013 2645899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108402 PEPMASS=465.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-18(14-21(30-2)22(20)31-3)24(28)26-19-11-9-17(10-12-19)23(27)25-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=YTGBEQXRJJEIIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108402 SCANS=5968 57.770908 2177.0 61.545311 2600.0 73.468483 2589.0 74.925163 2341.0 87.452904 2447.0 90.934174 2433.0 92.383957 3084.0 104.293427 2868.0 112.745293 2333.0 114.205177 2312.0 118.660347 2552.0 132.017471 2539.0 138.119278 2473.0 207.957123 13853.0 378.113586 2380.0 389.115387 28201.0 404.137817 3462.0 419.161377 107065.0 464.981659 9783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108403 PEPMASS=339.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24) INCHIAUX=IUJUDKHYWKXAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108403 SCANS=5969 50.476528 3832.0 51.02327 4400.0 54.129269 4283.0 63.02356 5284.0 64.031273 6343.0 68.02594 16674.0 73.337257 3770.0 76.030792 7294.0 77.039047 20529.0 79.018028 9149.0 79.054443 7293.0 92.025467 43076.0 92.755524 4382.0 95.049171 13502.0 104.026123 4442.0 107.04921 7256.0 120.020737 8911.0 125.059723 63015.0 130.06488 163944.0 132.080505 83246.0 134.638702 20994.0 135.043808 22176804.0 135.451538 15713.0 137.056625 9851.0 146.059906 17098.0 152.070267 27555.0 158.004196 4797.0 159.091385 3223007.0 160.075058 5504.0 170.060547 6383.0 188.070312 99258.0 192.065659 15100.0 209.077301 23146.0 215.610016 4651.0 276.101166 16374.0 293.127441 636591.0 321.122284 156991.0 322.105743 25999.0 339.132812 1384233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108404 PEPMASS=337.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24) INCHIAUX=IUJUDKHYWKXAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108404 SCANS=5970 62.117611 2523.0 66.761497 3007.0 73.971817 2751.0 82.422256 2678.0 92.401016 3678.0 93.034088 3602.0 103.681458 2249.0 104.315781 3534.0 116.050346 53592.0 130.066559 5356.0 142.066345 10666.0 148.040375 23616.0 149.048141 9889.0 150.055817 212767.0 151.039215 11851.0 164.071426 108217.0 175.027542 42686.0 176.071228 5331.0 190.051193 32655.0 200.880508 5089.0 208.061249 331123.0 232.984116 4541.0 252.98999 4026.0 253.548355 3382.0 259.0867 2619.0 268.867798 16778.0 275.119385 3373.0 293.129547 115436.0 316.98175 3049.0 337.119141 1508409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108405 PEPMASS=361.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24) INCHIAUX=IUJUDKHYWKXAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108405 SCANS=5971 70.017067 2981.0 82.412621 2805.0 131.141739 3223.0 135.044144 15891.0 159.090393 3011.0 175.036057 37074.0 181.073166 153985.0 182.057816 23958.0 186.051804 3895.0 210.051666 45319.0 297.098541 12836.0 307.497589 3548.0 316.13559 6494.0 343.102783 21861.0 346.091522 5100.0 361.114929 6803862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108406 PEPMASS=675.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24) INCHIAUX=IUJUDKHYWKXAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108406 SCANS=5972 66.758636 4456.0 82.420517 4606.0 87.834427 4100.0 116.050468 62013.0 118.683678 4557.0 130.066284 4333.0 138.4505 3263.0 142.066406 5473.0 147.372726 3452.0 148.040268 24587.0 149.048553 5738.0 150.055801 347167.0 151.040009 15983.0 164.071518 222827.0 175.027435 43333.0 176.071503 6787.0 190.050507 60251.0 197.621918 3426.0 208.06134 440156.0 238.095291 3963.0 260.093719 5074.0 262.487488 4111.0 269.904327 3849.0 293.129242 116123.0 333.059998 4250.0 337.119141 3711244.0 369.446533 3719.0 656.70874 3915.0 675.246155 8595.0 691.971069 4104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108407 PEPMASS=271.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-8,17-18H,9H2,1-2H3 INCHIAUX=UOBGWTOQZALQPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108407 SCANS=5973 52.73201 2655.0 53.399849 2586.0 82.013069 2981.0 91.055183 5594.0 93.489441 2235.0 107.050247 20205.0 112.073624 2732.0 123.045181 162827.0 135.045242 540759.0 136.052963 119994.0 137.06073 23444.0 147.045227 70131.0 148.016541 25760.0 149.023926 22675.0 158.012924 3085.0 158.237198 3171.0 163.023727 4374.0 163.0401 537658.0 164.047974 985973.0 167.035095 6465.0 179.034912 14617.0 196.038788 3409.0 202.21907 2773.0 204.989426 17179.0 229.086761 15541.0 270.983154 69260.0 271.097778 2381500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108408 PEPMASS=273.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-8,17-18H,9H2,1-2H3 INCHIAUX=UOBGWTOQZALQPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108408 SCANS=5974 51.141411 2945.0 61.304001 3069.0 65.039146 12932.0 66.752029 2455.0 67.054657 4648.0 68.997437 2768.0 74.694389 3137.0 81.070122 18316.0 91.05442 43359.0 93.069962 97214.0 107.048759 3760.0 109.064842 188365.0 119.049026 10896.0 119.060013 4312.0 121.064812 788660.0 123.043861 2886.0 125.059708 46274.0 129.405411 2536.0 137.059769 1566705.0 147.044128 102257.0 148.051788 184112.0 149.059723 69775.0 151.038986 196759.0 163.039032 11622.0 165.054672 1690458.0 166.062408 138373.0 166.07605 4887.0 176.260574 2770.0 180.689194 3160.0 183.064209 3474.0 206.081833 3926.0 227.106537 149290.0 238.450012 4984.0 255.10141 306153.0 273.111847 413941.0 273.167023 13742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108409 PEPMASS=137.06 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethan-1-one CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-8,17-18H,9H2,1-2H3 INCHIAUX=UOBGWTOQZALQPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108409 SCANS=5975 54.778599 1776.0 55.280998 1993.0 57.070339 2361.0 63.986229 1976.0 66.085381 1971.0 67.054626 4624.0 69.03373 9168.0 69.070381 2457.0 79.054352 23626.0 81.064827 4268.0 81.070137 121368.0 88.582703 2421.0 91.054291 9104.0 92.385078 2413.0 95.049026 3409.0 95.085564 36159.0 100.748154 2297.0 107.048843 2775.0 109.056229 4192.0 109.064781 125069.0 114.760567 2508.0 118.662903 2210.0 137.059647 554146.0 137.132782 18255.0 157.985046 2771.0 273.6073 2126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108410 PEPMASS=135.045 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethan-1-one CollisionEnergy:102040" [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-8,17-18H,9H2,1-2H3 INCHIAUX=UOBGWTOQZALQPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108410 SCANS=5976 59.161289 1805.0 73.970284 2259.0 82.420082 2556.0 104.313423 2300.0 134.865295 62503.0 134.894699 15756.0 134.98761 2260.0 135.045166 40252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108411 PEPMASS=279.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-hydroxy-3-methoxyphenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O INCHI=InChI=1S/C17H12O4/c1-21-15-9-10(6-7-14(15)18)8-13-16(19)11-4-2-3-5-12(11)17(13)20/h2-9,18H,1H3 INCHIAUX=NPHKQWBQYOBTKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108411 SCANS=5977 50.262699 2517.0 69.717567 2133.0 70.384071 2353.0 72.746277 2575.0 92.370453 3197.0 104.276421 2742.0 122.190033 2742.0 133.280685 2320.0 148.956421 5197.0 205.064728 2628.0 214.92659 10599.0 232.92482 14583.0 236.047501 97777.0 247.040222 3241.0 264.042542 371106.0 279.065948 784362.0 286.522095 2600.0 316.2724 2782.0 547.509949 2576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108412 PEPMASS=281.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-hydroxy-3-methoxyphenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O INCHI=InChI=1S/C17H12O4/c1-21-15-9-10(6-7-14(15)18)8-13-16(19)11-4-2-3-5-12(11)17(13)20/h2-9,18H,1H3 INCHIAUX=NPHKQWBQYOBTKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108412 SCANS=5978 73.046379 3574.0 74.744423 2969.0 82.387718 4335.0 87.541702 2655.0 88.951698 2832.0 92.36087 3205.0 95.049438 3734.0 103.054176 31764.0 105.033409 28019.0 107.049088 18747.0 115.054497 4778.0 118.982529 3186.0 121.028427 62083.0 122.801903 3370.0 123.043983 191350.0 129.033676 3622.0 131.04924 197842.0 133.028412 187141.0 134.036346 20032.0 135.043884 34030.0 137.023453 5034.0 143.047806 4734.0 143.205032 3376.0 144.057953 3916.0 147.04425 48835.0 159.044098 1258902.0 165.069855 135795.0 166.077347 21421.0 177.070419 3637.0 178.078354 8076.0 179.084656 33393.0 181.065552 4469.0 189.069656 23267.0 191.084915 16379.0 192.057449 6039.0 193.045135 5668.0 193.064819 170243.0 194.072647 101909.0 195.0811 5400.0 197.059631 7394.0 198.066345 5232.0 205.064026 14284.0 207.080444 66865.0 209.058701 4485.0 210.067596 71279.0 211.075577 5417.0 212.20755 5490.0 216.945786 3549.0 217.064941 84507.0 217.086685 3896.0 219.079834 14969.0 220.051895 92551.0 221.059616 789565.0 222.067413 253818.0 223.075073 6116.0 225.055008 8225.0 225.089676 31526.0 226.062485 75380.0 233.058273 7348.0 234.065857 5916.0 234.951614 65350.0 235.074936 150196.0 237.054276 31454.0 237.09201 4726.0 238.061966 124042.0 239.069351 20069.0 245.059769 15046.0 248.04715 37311.0 249.054382 607593.0 251.068146 5716.0 253.058426 4303.0 253.08577 103883.0 257.938202 5988.0 257.967804 112092.0 260.97644 3507.0 263.069763 352055.0 265.049896 48155.0 266.057007 183813.0 266.081177 5064.0 280.073334 6531.0 281.080475 10011547.0 299.061798 5212.0 303.839569 3930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108413 PEPMASS=407.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cobadex CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108413 SCANS=5979 73.755898 2975.0 92.387466 3029.0 97.973137 2926.0 118.668213 2956.0 123.044891 10751.0 125.061012 23757.0 160.862396 2937.0 172.346283 2797.0 189.092178 33733.0 209.883148 5942.0 234.055893 2909.0 240.458084 2760.0 245.893951 4322.0 274.895721 14353.0 282.127045 31952.0 283.17041 6296.0 289.885986 12395.0 292.904144 12101.0 297.149689 180874.0 301.181 262753.0 310.914062 10851.0 313.181152 5405.0 315.160461 78309.0 319.192535 9608.0 329.176086 1145244.0 331.19162 453347.0 338.860931 4207.0 343.191345 52280.0 345.168945 5332.0 357.873657 11400.0 361.150757 4291.0 361.202087 121919.0 361.250671 5640.0 363.181885 143820.0 373.162323 4048.0 406.903137 39045.0 407.207733 515482.0 509.210449 3029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108414 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cobadex CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108414 SCANS=5980 55.054871 4280.0 61.517639 3156.0 62.39011 2959.0 67.054527 3441.0 69.033691 3977.0 69.069656 9048.0 71.049423 4059.0 79.054459 13867.0 81.070084 36179.0 83.049202 31405.0 89.98349 3329.0 91.054077 21144.0 92.364799 4743.0 93.069946 39938.0 95.049118 3707.0 95.085617 28257.0 97.064743 173820.0 99.043983 21231.0 100.491341 3090.0 103.038742 4857.0 104.269569 4460.0 105.069931 42455.0 107.048737 3778.0 107.085274 24945.0 109.064667 98478.0 109.101189 5419.0 111.08017 5728.0 117.069519 17109.0 119.085442 70066.0 121.064667 662832.0 121.100693 25382.0 123.080238 118537.0 128.061722 3401.0 129.069397 17816.0 131.085434 45871.0 133.064468 14664.0 133.101166 41888.0 135.080322 80658.0 135.116348 18753.0 136.644791 3071.0 137.060013 4215.0 137.096024 18712.0 139.075211 3844.0 141.069504 20389.0 143.085587 62176.0 143.574265 3472.0 145.064316 14648.0 145.100967 102883.0 147.080353 59361.0 147.11676 90441.0 149.096054 38228.0 149.132431 16191.0 151.075455 7486.0 153.069 4407.0 155.085846 31542.0 157.100998 86575.0 159.080215 34395.0 159.116516 70742.0 160.069504 2951.0 161.095734 43700.0 161.13208 21677.0 163.11142 72837.0 165.090179 5416.0 165.126419 3550.0 167.085144 13282.0 169.100983 62459.0 171.080765 26215.0 171.116516 50886.0 172.12442 4437.0 173.096024 61725.0 173.132339 26996.0 175.111649 61446.0 177.090332 3617.0 177.127319 7823.0 179.085052 3692.0 179.105957 3713.0 181.101044 31417.0 183.116653 60127.0 185.095764 32337.0 185.132629 42975.0 187.111588 79181.0 187.148254 4390.0 189.126907 27450.0 191.105911 4169.0 193.100952 7184.0 193.121033 4759.0 195.116272 33378.0 195.654068 3001.0 197.096436 13273.0 197.131393 27030.0 199.111435 27430.0 199.147797 17553.0 201.126892 46841.0 203.106644 6819.0 203.143112 4635.0 205.100632 3520.0 205.121643 6723.0 207.11615 23629.0 207.137253 10683.0 209.09668 4425.0 209.132721 61082.0 211.112122 16806.0 211.147186 24346.0 213.127228 36601.0 213.162491 3633.0 215.142212 21724.0 219.13736 6875.0 220.123291 3317.0 221.131866 21163.0 223.110687 7930.0 223.147812 39013.0 225.126923 45563.0 225.163116 16346.0 227.142548 30441.0 229.157898 16741.0 231.137192 21243.0 233.132935 5031.0 235.147568 4376.0 237.125702 7399.0 237.164856 5422.0 239.142303 55866.0 239.177887 13727.0 241.120972 3241.0 241.128021 4197.0 241.158081 85694.0 243.137939 7016.0 243.173187 36378.0 245.153641 6019.0 247.147781 7762.0 249.128067 4409.0 249.163361 46782.0 251.142776 48378.0 251.17807 22511.0 253.158325 23632.0 255.175232 5453.0 263.142273 14743.0 263.178558 21305.0 265.15863 29904.0 267.141205 8008.0 267.173584 179626.0 268.181274 21302.0 269.154053 15242.0 269.189026 116266.0 271.168457 6788.0 273.162842 16474.0 279.173798 40990.0 281.152832 31713.0 281.189056 70339.0 283.167358 11599.0 285.184204 33425.0 287.200195 16901.0 291.139496 5704.0 291.17392 85115.0 297.184387 131290.0 299.165375 5515.0 299.198486 26527.0 301.178528 4240.0 309.184204 294191.0 315.194122 34284.0 321.897675 3563.0 327.194824 424618.0 345.156921 5878.0 345.205383 232633.0 363.216003 3668909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108415 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cobadex CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108415 SCANS=5981 63.922581 148268.0 76.711243 152356.0 79.054733 192617.0 81.070374 786766.0 83.049469 609034.0 91.054703 259100.0 93.070236 880186.0 93.465538 152130.0 95.085999 366065.0 97.065407 3083101.0 99.044243 266731.0 105.070198 862165.0 107.08593 875081.0 109.065063 1878418.0 109.101784 177875.0 117.069817 184741.0 119.085587 1158269.0 121.065041 13530367.0 121.100952 213070.0 123.080772 2216104.0 129.070297 216722.0 131.08551 933396.0 133.101105 860931.0 135.080505 1660180.0 135.116898 211453.0 136.211502 243263.0 137.096436 246183.0 141.069168 202481.0 143.085938 1322119.0 145.101257 1842925.0 147.081146 1170984.0 147.116653 1848816.0 149.09552 304155.0 149.132599 334648.0 155.085526 621156.0 157.101456 1314474.0 157.965668 155626.0 159.080032 780291.0 159.116928 1170145.0 161.096313 1036048.0 161.133026 245067.0 163.111694 1629107.0 169.10141 1460171.0 171.08075 352521.0 171.116882 1174727.0 173.096054 1227849.0 173.132584 336071.0 174.984848 167483.0 175.111938 1024276.0 181.101074 369593.0 183.116974 1261461.0 185.096252 327340.0 185.132507 647206.0 187.111679 1816187.0 189.127487 581710.0 195.116653 736492.0 197.095993 293735.0 197.132248 866496.0 199.112045 340905.0 199.148193 282308.0 201.127686 741061.0 207.116501 644434.0 207.137222 193146.0 209.132721 1146488.0 211.147415 349757.0 213.127258 740144.0 215.143539 576151.0 221.133209 607505.0 223.147552 793643.0 225.126404 1091307.0 225.164093 614136.0 227.143143 727796.0 229.15889 286149.0 231.138458 204676.0 235.151093 189140.0 239.142929 1014223.0 241.15947 1673684.0 243.174332 816370.0 249.163757 984619.0 251.143021 952174.0 251.17868 321745.0 253.158768 670271.0 263.144043 182117.0 263.178345 317103.0 265.15744 567157.0 267.174683 3831857.0 268.181946 573255.0 269.156677 367588.0 269.188965 2487823.0 271.170624 210013.0 273.162598 233743.0 279.173523 983672.0 281.153503 578871.0 281.18988 1614952.0 283.539825 151590.0 285.184723 337235.0 286.192535 202236.0 287.200134 184743.0 291.173889 1863952.0 297.184479 2759880.0 299.199524 263387.0 309.18454 5620674.0 315.194305 617527.0 327.195343 7769045.0 345.205566 4511218.0 363.216278 73055464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108416 PEPMASS=397.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cobadex CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108416 SCANS=5982 56.630421 24351.0 66.725906 21212.0 66.754112 26659.0 75.192009 22523.0 77.491463 20786.0 91.246246 21355.0 104.303009 25986.0 136.307281 23218.0 161.786346 20538.0 178.013199 25613.0 213.236923 33357.0 397.178955 5889023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108417 PEPMASS=397.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cobadex CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108417 SCANS=5983 51.56905 1867.0 60.262249 2385.0 78.011269 2505.0 90.933243 3438.0 104.299278 2728.0 176.856644 2714.0 192.929245 5098.0 314.841766 2427.0 328.902588 3089.0 334.144287 2441.0 397.178741 540863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108418 PEPMASS=445.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[(2,4-dimethoxyphenyl)(phenylsulfonyl)amino]acetylamino}acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C19H22N2O7S/c1-26-14-9-10-16(17(11-14)27-2)21(13-18(22)20-12-19(23)28-3)29(24,25)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,20,22) INCHIAUX=PZHUMPLOKKLFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108418 SCANS=5984 50.711632 3336.0 50.749439 2866.0 56.289459 2964.0 67.060913 2902.0 70.766869 3202.0 73.953987 3195.0 82.406929 3163.0 90.849457 3567.0 92.379646 4515.0 94.646828 2986.0 96.018219 5972.0 104.314827 3296.0 125.661873 2820.0 138.016037 164696.0 144.034286 3540.0 151.062744 13409.0 166.086166 51037.0 170.057175 6982.0 171.065506 4755.0 172.049194 13811.0 174.052444 50010.0 188.067917 918765.0 199.046951 6918.0 229.093338 6823.0 236.059631 3480.0 273.084961 31668.0 276.108704 3715.0 289.078674 202885.0 303.094482 487019.0 304.102325 1506436.0 445.10318 3119286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108419 PEPMASS=423.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[(2,4-dimethoxyphenyl)(phenylsulfonyl)amino]acetylamino}acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C19H22N2O7S/c1-26-14-9-10-16(17(11-14)27-2)21(13-18(22)20-12-19(23)28-3)29(24,25)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,20,22) INCHIAUX=PZHUMPLOKKLFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108419 SCANS=5985 66.748337 3555.0 73.95768 2965.0 86.739693 2875.0 133.051727 3731.0 138.092773 2753.0 139.925491 3386.0 148.07608 3182.0 150.054855 6830.0 151.062576 98798.0 166.086166 1769445.0 168.696686 3065.0 182.665314 2593.0 198.611313 2918.0 210.091507 5365.0 211.099854 3960.0 212.070389 2665.0 229.364227 3099.0 242.115967 6240.0 249.328354 3062.0 267.096436 5813.0 282.120544 2668798.0 306.078949 66136.0 423.119629 58310.0 423.230011 4062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108420 PEPMASS=389.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Diacetoxyscirpenol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-ZLJUKNTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108420 SCANS=5986 58.035561 3160.0 60.539188 2967.0 66.105438 3049.0 72.278687 3251.0 84.037949 3447.0 100.88102 3062.0 105.267082 3359.0 130.052307 3657.0 146.228058 3229.0 172.602814 3224.0 185.404343 2919.0 212.65715 3945.0 247.133621 12351.0 329.13504 3661.0 389.156555 9185023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108421 PEPMASS=349.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Diacetoxyscirpenol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-ZLJUKNTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108421 SCANS=5987 55.01833 3683.0 55.022221 2929.0 65.683907 2943.0 67.054558 6699.0 69.033791 16201.0 71.049583 6166.0 79.054466 19315.0 81.07019 104771.0 83.049454 27568.0 90.916313 3254.0 91.054703 12612.0 93.069923 63030.0 95.04258 4707.0 95.049187 104993.0 95.085716 22493.0 97.064796 23564.0 101.02359 2863.0 102.296753 2758.0 104.287643 3488.0 105.069923 204070.0 107.049156 16214.0 107.085564 110215.0 109.064888 60301.0 111.044243 34904.0 117.06974 16482.0 118.658432 4346.0 119.049042 17239.0 119.085426 32323.0 121.064743 89547.0 121.101212 7316.0 123.043777 13673.0 123.080498 57222.0 125.059853 59275.0 129.069748 7463.0 131.085587 55806.0 133.064423 12915.0 133.100983 23620.0 135.080338 16186.0 135.11705 20744.0 137.059769 14902.0 137.095795 3294.0 139.075211 13031.0 141.069656 5150.0 142.077667 16935.0 143.085419 34633.0 145.064697 15702.0 145.101089 87719.0 147.080612 26624.0 147.116547 28764.0 149.059036 5702.0 149.096252 11667.0 149.13266 5878.0 151.075119 6350.0 153.054382 36103.0 155.086182 21354.0 157.101196 91140.0 159.080399 34685.0 159.116714 63728.0 161.059845 3642.0 161.095856 31796.0 161.132538 4892.0 162.613113 2726.0 163.111664 253393.0 167.070084 7050.0 167.085876 4677.0 168.093613 21064.0 169.101379 26936.0 171.11673 36609.0 173.09613 26728.0 173.132568 99697.0 175.094269 5828.0 175.111679 183685.0 177.127197 40227.0 179.106766 3984.0 181.101685 6620.0 183.116852 110413.0 185.096375 14392.0 185.133591 10545.0 186.103867 3268.0 187.075516 4157.0 187.11142 40782.0 189.127518 16366.0 191.142578 12360.0 193.101288 23540.0 196.088898 14842.0 197.09584 5950.0 197.131851 3593.0 199.111679 297541.0 201.127274 265656.0 203.106781 12957.0 203.142471 11759.0 205.122971 4253.0 210.330658 2973.0 211.089844 4400.0 211.111664 100916.0 215.143219 5726.0 217.12265 31846.0 219.137741 94746.0 229.122147 419005.0 235.133194 42347.0 237.147644 7338.0 238.260574 2878.0 247.132614 577118.0 253.689743 2883.0 261.148071 13540.0 263.081512 3857.0 265.143127 130901.0 271.132568 13668.0 289.142975 433830.0 307.153412 327030.0 307.213013 4247.0 315.005371 3691.0 349.163727 1471653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108422 PEPMASS=414.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-cyclohexylphenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)COc2ccc(C3CCCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H31NO5/c1-27-21-13-17(14-22(28-2)24(21)29-3)15-25-23(26)16-30-20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-14,18H,4-8,15-16H2,1-3H3,(H,25,26) INCHIAUX=FWWLWBDGWKGENO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108422 SCANS=5988 71.407623 3141.0 73.232117 2936.0 91.054123 5495.0 94.046021 2957.0 104.29464 3916.0 107.04879 4572.0 121.064919 2870.0 123.080841 4295.0 136.051804 26404.0 137.059418 15958.0 138.067444 12737.0 145.123962 3851.0 148.051559 65367.0 157.986603 4638.0 164.070084 79370.0 166.062134 242691.0 169.084885 3257.0 181.085541 6653044.0 208.901596 15428.0 238.106796 13319.0 239.109879 13920.0 266.302277 3521.0 348.279938 2885.0 382.199677 20109.0 414.133118 38258.0 414.224884 129546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108423 PEPMASS=436.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-cyclohexylphenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)COc2ccc(C3CCCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H31NO5/c1-27-21-13-17(14-22(28-2)24(21)29-3)15-25-23(26)16-30-20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-14,18H,4-8,15-16H2,1-3H3,(H,25,26) INCHIAUX=FWWLWBDGWKGENO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108423 SCANS=5989 51.51408 3069.0 53.720058 3560.0 73.961456 3722.0 74.331573 2965.0 76.612793 3484.0 77.928596 3084.0 111.081177 3662.0 118.766907 2901.0 140.193542 2979.0 163.412857 3212.0 164.914963 3218.0 181.084854 3784.0 188.120209 2866.0 246.073471 13264.0 316.525146 3532.0 329.637817 4032.0 354.12915 6394.0 378.134094 26069.0 388.108856 3753.0 404.112427 4538.0 421.186096 12742.0 436.208282 7104477.0 438.591675 3406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108424 PEPMASS=412.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-cyclohexylphenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)COc2ccc(C3CCCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H31NO5/c1-27-21-13-17(14-22(28-2)24(21)29-3)15-25-23(26)16-30-20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-14,18H,4-8,15-16H2,1-3H3,(H,25,26) INCHIAUX=FWWLWBDGWKGENO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108424 SCANS=5990 57.351509 2373.0 60.549519 2648.0 60.817921 2704.0 61.359749 2228.0 74.163467 3097.0 81.011871 2602.0 90.120163 2457.0 91.91758 2607.0 92.396317 3120.0 100.384651 2302.0 115.393593 2394.0 118.678726 2858.0 124.441406 2586.0 166.050964 19116.0 171.934235 2501.0 175.11264 5095.0 189.128174 263380.0 215.107346 134614.0 215.131042 3809.0 231.125702 43651.0 382.16687 5749.0 412.212921 874643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108425 PEPMASS=340.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(phenylethyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C18H17N3O2S/c1-12(13-7-3-2-4-8-13)19-16(22)11-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=FBLJEDPGYDQXTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108425 SCANS=5991 53.039021 3285.0 61.246151 3025.0 77.039093 4295.0 79.054443 31652.0 103.053917 19082.0 104.767708 3642.0 105.069923 2707364.0 110.345444 3092.0 117.069672 4731.0 122.096413 752027.0 132.044388 517715.0 145.03981 6575.0 150.055008 88771.0 160.086823 51865.0 179.026199 4616.0 191.011261 7580.0 191.027237 523203.0 219.022156 5939491.0 236.048599 297314.0 324.132446 5308.0 340.111725 1041292.0 340.164215 190679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108426 PEPMASS=338.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(phenylethyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C18H17N3O2S/c1-12(13-7-3-2-4-8-13)19-16(22)11-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=FBLJEDPGYDQXTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108426 SCANS=5992 57.97525 5803.0 92.130676 2743.0 106.2062 2505.0 117.18441 2432.0 128.180023 2636.0 145.041 33937.0 159.76593 2689.0 160.051636 77225.0 160.066635 5138.0 161.035751 39435.0 176.004425 3960.0 177.012772 76398.0 189.012863 24660.0 191.02858 208268.0 201.275711 2606.0 209.397507 9794.0 211.064407 2351.0 217.007675 71477.0 264.114288 1129557.0 267.517578 2883.0 304.107361 5133.0 322.69696 2889.0 338.097046 959253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108427 PEPMASS=362.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(phenylethyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C18H17N3O2S/c1-12(13-7-3-2-4-8-13)19-16(22)11-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=FBLJEDPGYDQXTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108427 SCANS=5993 53.310909 2478.0 53.822769 2708.0 71.506157 2645.0 82.392014 3138.0 92.373863 2999.0 203.661758 2608.0 216.044983 16561.0 241.004013 186161.0 339.537689 2492.0 360.315826 4697.0 360.935974 2862.0 362.092987 3562705.0 363.881744 4339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108428 PEPMASS=399.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc(OC)c(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C22H26N2O5/c1-13-16(17-12-15(26-2)6-7-18(17)24-13)8-9-23-22(25)14-10-19(27-3)21(29-5)20(11-14)28-4/h6-7,10-12,24H,8-9H2,1-5H3,(H,23,25) INCHIAUX=ZQUYQJDCVIWITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108428 SCANS=5994 58.65329 3555.0 63.791149 3239.0 79.054382 47160.0 81.033867 6247.0 81.070068 19964.0 83.049301 6302.0 91.053719 3848.0 92.371384 3869.0 96.057182 4936.0 109.064697 40078.0 111.080467 8215.0 113.023087 16683.0 113.059723 5646.0 114.466476 3876.0 122.036247 20896.0 124.051949 46550.0 124.512558 3691.0 128.046951 39608.0 137.022354 3736.0 139.075394 117733.0 141.018448 33251.0 143.070328 18963.0 144.098801 3749.0 151.038895 6078.0 152.046692 121613.0 156.041519 76004.0 156.080994 4389.0 157.08873 24271.0 158.095795 4715.0 162.090652 4036.0 167.070282 6324.0 169.086334 5770.0 173.083267 104614.0 180.041183 5990.0 184.036377 5778.0 185.080948 19250.0 187.099289 35521.0 188.106781 4139906.0 195.065033 8889116.0 196.067947 7543.0 197.07019 5870.0 208.565094 17609.0 212.091705 7982.0 213.103729 4746.0 214.085144 3898.0 231.112564 75937.0 238.107315 72047.0 364.153015 16796.0 381.181732 23129.0 382.164124 225395.0 399.190857 3264356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108429 PEPMASS=421.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc(OC)c(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C22H26N2O5/c1-13-16(17-12-15(26-2)6-7-18(17)24-13)8-9-23-22(25)14-10-19(27-3)21(29-5)20(11-14)28-4/h6-7,10-12,24H,8-9H2,1-5H3,(H,23,25) INCHIAUX=ZQUYQJDCVIWITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108429 SCANS=5995 51.27523 3289.0 53.606209 3159.0 59.81321 2848.0 63.20969 2823.0 67.173851 3286.0 77.615547 3679.0 119.818489 3577.0 136.198547 4637.0 157.953598 4778.0 406.147919 50465.0 421.172516 10286257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108430 PEPMASS=397.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc(OC)c(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C22H26N2O5/c1-13-16(17-12-15(26-2)6-7-18(17)24-13)8-9-23-22(25)14-10-19(27-3)21(29-5)20(11-14)28-4/h6-7,10-12,24H,8-9H2,1-5H3,(H,23,25) INCHIAUX=ZQUYQJDCVIWITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108430 SCANS=5996 57.771801 2676.0 60.541809 2274.0 73.957863 2709.0 90.933037 5840.0 92.383232 3181.0 104.295479 2947.0 112.985031 2920.0 136.221542 2630.0 144.04538 3109.0 158.060959 66336.0 159.068298 4747.0 173.047638 11071.0 174.055389 5490.0 188.035049 3652.0 192.928711 9971.0 194.045929 16115.0 196.504547 2703.0 208.061661 38882.0 210.077072 202983.0 211.934662 4043.0 247.446793 2939.0 339.136353 3608.0 346.277588 3238.0 367.132294 24434.0 382.15332 163241.0 397.177155 1836134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108431 PEPMASS=443.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc(OC)c(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C22H26N2O5/c1-13-16(17-12-15(26-2)6-7-18(17)24-13)8-9-23-22(25)14-10-19(27-3)21(29-5)20(11-14)28-4/h6-7,10-12,24H,8-9H2,1-5H3,(H,23,25) INCHIAUX=ZQUYQJDCVIWITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108431 SCANS=5997 53.014278 2549.0 54.27739 2439.0 55.077431 2137.0 68.321068 2241.0 88.695137 2882.0 92.379303 3048.0 102.95681 18067.0 109.710342 2694.0 112.985893 3845.0 118.652893 2826.0 136.211761 3234.0 143.877823 2600.0 158.060928 19785.0 159.131516 2394.0 170.945221 3553.0 208.062256 10618.0 210.076874 52675.0 238.930954 11348.0 306.917908 10757.0 367.131012 10689.0 374.888275 9790.0 382.153137 25018.0 397.176819 648215.0 442.984833 3537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108432 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=salicylamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccccc1O INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108432 SCANS=5998 53.23204 78077.0 55.59486 87010.0 57.71719 92689.0 62.956989 72161.0 65.039322 167871.0 66.498978 69574.0 70.54818 71539.0 95.049713 2715630.0 121.028748 35280696.0 136.187286 84238.0 138.055054 19221588.0 139.039261 385871.0 146.818512 89114.0 219.527771 94068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108433 PEPMASS=136.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=salicylamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccccc1O INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108433 SCANS=5999 58.507549 11084.0 65.073608 10572.0 73.951012 18518.0 77.325523 13116.0 81.492607 12500.0 82.397469 12744.0 91.018967 220536.0 93.034622 644819.0 93.041199 29332.0 104.280746 17285.0 118.030083 1806172.0 118.649597 13754.0 121.029747 56454.0 136.040634 3216253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108434 PEPMASS=543.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-{1-[(4-chlorophenyl)carbon yl]-5-methoxy-2-methylindol-3-yl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1c(C)n(C)n(-c3ccccc3)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H27ClN4O4/c1-18-24(17-27(36)32-28-19(2)33(3)35(30(28)38)22-8-6-5-7-9-22)25-16-23(39-4)14-15-26(25)34(18)29(37)20-10-12-21(31)13-11-20/h5-16H,17H2,1-4H3,(H,32,36) INCHIAUX=FSLFZTDAWFXTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108434 SCANS=6000 50.525452 4190.0 55.242001 3861.0 56.04995 285600.0 58.065449 7244.0 59.811981 3441.0 70.281799 3798.0 82.410027 4633.0 83.060623 67791.0 85.076118 49955.0 86.999741 7606.0 94.065231 47527.0 94.998322 3592.0 104.049393 4150.0 104.301521 4251.0 111.054993 26527.0 138.994476 3749286.0 145.076065 17559.0 146.060303 29108.0 158.059753 5464.0 159.091431 98724.0 173.070511 28747.0 174.091202 1191831.0 187.086273 92338.0 189.089142 21688.0 202.097855 28958.0 204.112976 1229099.0 214.097656 31668.0 230.09314 29417.0 246.122955 6769.0 270.068939 5949.0 293.498413 4134.0 312.07782 1442407.0 324.089264 20301.0 340.073303 19203.0 342.100555 21325.0 387.180054 93253.0 501.172516 4614.0 525.168701 88188.0 543.178772 5556840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108435 PEPMASS=565.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-{1-[(4-chlorophenyl)carbon yl]-5-methoxy-2-methylindol-3-yl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1c(C)n(C)n(-c3ccccc3)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H27ClN4O4/c1-18-24(17-27(36)32-28-19(2)33(3)35(30(28)38)22-8-6-5-7-9-22)25-16-23(39-4)14-15-26(25)34(18)29(37)20-10-12-21(31)13-11-20/h5-16H,17H2,1-4H3,(H,32,36) INCHIAUX=FSLFZTDAWFXTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108435 SCANS=6001 51.023331 5201.0 62.64455 3426.0 65.571808 4031.0 69.392677 3399.0 83.060677 16926.0 85.064087 4132.0 87.000099 6546.0 92.393806 6246.0 98.596313 3954.0 103.022926 4596.0 105.024834 3965.0 105.042412 19847.0 108.851868 3623.0 111.139397 3933.0 132.623871 3947.0 136.236404 4464.0 138.994522 1270597.0 160.02504 8848.0 161.032104 46831.0 168.273727 3661.0 174.091614 16300.0 196.073273 15917.0 210.063766 15880.0 224.079269 8169.0 225.087326 60127.0 236.07959 24985.0 252.074173 102379.0 253.081894 25737.0 254.089386 111131.0 312.07782 21803.0 411.141937 119760.0 445.133484 6015.0 524.092773 24588.0 550.135071 49338.0 561.681213 8907.0 565.16095 12279548.0 568.673828 9251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108436 PEPMASS=541.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-{1-[(4-chlorophenyl)carbon yl]-5-methoxy-2-methylindol-3-yl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1c(C)n(C)n(-c3ccccc3)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H27ClN4O4/c1-18-24(17-27(36)32-28-19(2)33(3)35(30(28)38)22-8-6-5-7-9-22)25-16-23(39-4)14-15-26(25)34(18)29(37)20-10-12-21(31)13-11-20/h5-16H,17H2,1-4H3,(H,32,36) INCHIAUX=FSLFZTDAWFXTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108436 SCANS=6002 68.995132 3854.0 92.043709 4393.0 92.050392 135863.0 92.405586 3008.0 109.040588 16911.0 111.056297 73896.0 112.985687 31251.0 150.642609 2902.0 161.072235 3322.0 175.088257 4115.0 182.082535 3075.0 202.098557 97848.0 214.062225 108853.0 215.069794 5353.0 228.077454 14452.0 229.08551 236814.0 230.093338 378628.0 282.032135 4519.0 283.041443 26358.0 287.582062 2844.0 297.055267 10433.0 298.064026 76583.0 310.06427 3344.0 312.078918 14245.0 422.067657 4054.0 422.12796 93602.0 490.638702 3579.0 526.135071 3583.0 541.164612 457938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108437 PEPMASS=587.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-{1-[(4-chlorophenyl)carbon yl]-5-methoxy-2-methylindol-3-yl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1c(C)n(C)n(-c3ccccc3)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H27ClN4O4/c1-18-24(17-27(36)32-28-19(2)33(3)35(30(28)38)22-8-6-5-7-9-22)25-16-23(39-4)14-15-26(25)34(18)29(37)20-10-12-21(31)13-11-20/h5-16H,17H2,1-4H3,(H,32,36) INCHIAUX=FSLFZTDAWFXTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108437 SCANS=6003 82.427849 3046.0 91.512077 2742.0 92.025009 3501.0 92.050529 5277.0 97.237106 2866.0 104.326561 3294.0 104.561043 2610.0 112.985687 4367.0 136.25769 2940.0 159.28624 2594.0 214.062103 3201.0 215.752991 2869.0 224.030624 2361.0 229.085373 16030.0 237.093475 2590.0 267.253815 3011.0 314.64917 2836.0 422.128082 5633.0 503.021912 2715.0 541.164978 88073.0 586.987488 5615.0 594.409973 3016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108438 PEPMASS=350.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-3-methylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(5-6-13(10)17)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=GNWHZQLSJKLODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108438 SCANS=6004 53.039188 4321.0 67.951141 2945.0 69.029587 2868.0 73.950027 3318.0 74.006073 2962.0 79.054489 18494.0 94.041733 4456.0 98.036377 4426.0 107.049179 57433.0 109.028748 22713.0 109.065117 11909.0 113.723282 2883.0 118.557259 3092.0 122.036087 12714.0 124.051849 730038.0 126.031113 16146.0 136.974701 4266.0 139.075302 921445.0 151.643997 3549.0 155.070648 13733.0 157.970444 3571.0 165.054565 3032739.0 172.890518 3013.0 183.975464 162492.0 209.957306 3196.0 211.970276 70215.0 271.116089 3492.0 308.97406 4246.0 335.012177 4248.0 348.345734 3346.0 350.038055 4766882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108439 PEPMASS=348.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-3-methylphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(5-6-13(10)17)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=GNWHZQLSJKLODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108439 SCANS=6005 50.46706 2214.0 66.748734 2651.0 67.018272 2531.0 71.021118 2657.0 78.91404 4484.0 78.918694 79891.0 95.013741 3080.0 105.022049 28036.0 107.013641 24313.0 120.043091 2632.0 122.735367 3306.0 123.008598 3015.0 129.254364 2548.0 185.418671 3151.0 209.239502 2986.0 209.257248 4936.0 301.98175 9988.0 303.264496 3677.0 303.998505 50698.0 316.967407 33015.0 317.977173 395878.0 331.947876 6793.0 331.993134 269219.0 333.000641 228700.0 348.024414 1988949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108440 PEPMASS=384.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-3-methylphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(5-6-13(10)17)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=GNWHZQLSJKLODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108440 SCANS=6006 52.44841 2295.0 66.745377 2611.0 67.119728 2405.0 76.55938 2054.0 78.020729 2300.0 79.429657 2182.0 130.708466 2405.0 139.310333 2351.0 164.838501 2726.0 183.036392 2434.0 185.400009 2980.0 317.975403 2753.0 331.992859 5083.0 348.023865 39598.0 383.99762 10078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108441 PEPMASS=372.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-3-methylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(5-6-13(10)17)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=GNWHZQLSJKLODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108441 SCANS=6007 51.7887 2084.0 62.24649 2057.0 63.063671 3067.0 69.092918 2145.0 82.381073 3235.0 90.976761 2746.0 99.261673 2279.0 143.930069 2271.0 160.213699 2261.0 161.49733 2295.0 208.402481 10746.0 372.019989 277148.0 384.527222 2405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108442 PEPMASS=341.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(benzimidazol-2-ylmethylthio)-5,6-dimethoxybenzimidazole CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1OC INCHI=InChI=1S/C17H16N4O2S/c1-22-14-7-12-13(8-15(14)23-2)21-17(20-12)24-9-16-18-10-5-3-4-6-11(10)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=QZHSQWAMWLUDAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108442 SCANS=6008 57.442268 3586.0 58.177731 3349.0 79.010559 3289.0 100.413643 3335.0 104.049278 42086.0 118.678513 4110.0 130.672989 4478.0 131.060272 4799564.0 132.067993 103400.0 133.075668 20622.0 158.002121 3719.0 163.032623 19715.0 164.057648 6498.0 167.781143 3740.0 172.086441 20960.0 178.074127 12240.0 179.081314 275722.0 180.034744 3352.0 191.081635 23796.0 195.022003 30803.0 196.03009 13316.0 209.037796 23362.0 210.045517 260706.0 211.053345 2254175.0 265.107819 3302.0 293.102448 123729.0 307.118134 17225.0 308.126038 489912.0 326.079376 12039.0 339.481995 6101.0 341.106049 7235703.0 342.741486 5980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108443 PEPMASS=339.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(benzimidazol-2-ylmethylthio)-5,6-dimethoxybenzimidazole CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1OC INCHI=InChI=1S/C17H16N4O2S/c1-22-14-7-12-13(8-15(14)23-2)21-17(20-12)24-9-16-18-10-5-3-4-6-11(10)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=QZHSQWAMWLUDAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108443 SCANS=6009 53.72821 2584.0 57.975182 3392.0 61.928329 2496.0 62.8867 3200.0 73.348259 2829.0 82.421204 3021.0 92.403961 3817.0 126.391922 2856.0 136.253479 3041.0 144.643402 2693.0 152.03653 2759.0 165.47757 2962.0 178.99234 261166.0 180.50383 3756.0 193.007721 43618.0 194.0159 1396409.0 208.031448 4169.0 209.039413 2463980.0 209.836777 3345.0 213.043564 2941.0 228.753632 2988.0 275.056274 3964.0 309.045197 34457.0 324.069458 112750.0 339.092651 2256046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108444 PEPMASS=363.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(benzimidazol-2-ylmethylthio)-5,6-dimethoxybenzimidazole CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1OC INCHI=InChI=1S/C17H16N4O2S/c1-22-14-7-12-13(8-15(14)23-2)21-17(20-12)24-9-16-18-10-5-3-4-6-11(10)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=QZHSQWAMWLUDAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108444 SCANS=6010 51.351391 2815.0 54.9701 2610.0 67.777367 2544.0 109.748108 2516.0 115.539337 3200.0 143.094025 3311.0 153.042435 3559.0 185.014069 5316.0 195.030228 2920.0 201.063095 36274.0 202.106857 2953.0 217.004318 6408.0 232.027435 515080.0 233.035217 140990.0 233.062042 4141.0 251.04866 3709.0 296.564636 2771.0 337.359772 2795.0 363.088135 2363933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108445 PEPMASS=375.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(benzimidazol-2-ylmethylthio)-5,6-dimethoxybenzimidazole CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1OC INCHI=InChI=1S/C17H16N4O2S/c1-22-14-7-12-13(8-15(14)23-2)21-17(20-12)24-9-16-18-10-5-3-4-6-11(10)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=QZHSQWAMWLUDAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108445 SCANS=6011 57.758228 2646.0 59.16497 2318.0 66.205856 2457.0 73.43956 2059.0 142.530502 2604.0 149.764359 2329.0 152.729904 2163.0 158.13858 2107.0 167.151367 2357.0 194.015747 46034.0 209.039124 96244.0 233.009705 2429.0 307.814972 3100.0 308.488556 2383.0 336.338165 2372.0 339.092255 212403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108446 PEPMASS=345.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenoxy)-7-(2-oxopropoxy)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C18H13ClO5/c1-11(20)9-22-12-6-7-13-16(8-12)23-10-17(18(13)21)24-15-5-3-2-4-14(15)19/h2-8,10H,9H2,1H3 INCHIAUX=FJKRCBVJIUJMSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108446 SCANS=6012 68.781303 20609.0 72.846962 24227.0 73.97213 25320.0 79.054588 50188.0 121.028091 174648.0 126.993919 43255.0 133.028702 24972.0 135.043839 103651.0 137.023621 214810.0 147.044159 204190.0 149.059402 28490.0 162.030701 26182.0 167.032761 185686.0 175.038605 103474.0 176.047791 40414.0 177.054321 1612399.0 178.989334 288336.0 191.035629 26774.0 193.049149 787915.0 197.059784 26679.0 208.036133 34759.0 209.440369 34637.0 223.035126 41798.0 223.059662 1264147.0 224.045425 26732.0 225.054352 590027.0 252.040863 55276.0 253.05014 192277.0 259.017456 80431.0 260.02301 3269296.0 267.065704 198436.0 272.02536 29253.0 273.030823 576067.0 285.111206 117341.0 288.017761 6398772.0 289.025513 5933409.0 301.025726 707770.0 302.033508 679171.0 304.013245 183579.0 309.075134 696412.0 323.058075 35168.0 327.040192 118971.0 343.391998 87883.0 344.041748 25887.0 345.051605 112023712.0 346.718353 94461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108447 PEPMASS=367.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenoxy)-7-(2-oxopropoxy)chromen-4-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C18H13ClO5/c1-11(20)9-22-12-6-7-13-16(8-12)23-10-17(18(13)21)24-15-5-3-2-4-14(15)19/h2-8,10H,9H2,1H3 INCHIAUX=FJKRCBVJIUJMSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108447 SCANS=6013 101.033501 9558.0 154.462677 9705.0 181.368439 12656.0 209.443832 23161.0 323.01004 47145.0 324.015259 11890.0 367.033722 32872186.0 368.857666 14013.0 385.042511 107386.0 408.06012 473488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108448 PEPMASS=343.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenoxy)-7-(2-oxopropoxy)chromen-4-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C18H13ClO5/c1-11(20)9-22-12-6-7-13-16(8-12)23-10-17(18(13)21)24-15-5-3-2-4-14(15)19/h2-8,10H,9H2,1H3 INCHIAUX=FJKRCBVJIUJMSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108448 SCANS=6014 60.564789 2170.0 68.995338 3526.0 72.169373 2530.0 92.419533 2669.0 96.826241 2930.0 112.985313 2707.0 118.992653 5799.0 130.381531 2747.0 130.535248 2321.0 142.992767 11993.0 145.175827 2656.0 180.989594 3566.0 186.307419 2499.0 192.989304 17453.0 202.857758 2464.0 206.897949 4492.0 209.612823 7290.0 216.992294 3107.0 242.013474 4999.0 256.982635 2637.0 258.007202 8014.0 282.981506 5844.0 284.996063 22289.0 286.003845 111553.0 287.011108 9414.0 292.983124 4104.0 298.991577 4544.0 302.989014 3190.0 322.980988 5052.0 342.980103 417524.0 343.037476 661350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108449 PEPMASS=360.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(1-methylindol-3-yl)methylene]-1-(3-methylphenyl)-1,3-dihydropyrimidine-2,4 ,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N2C(=O)N=C(O)C(=Cc3cn(C)c4ccccc34)C2=O)c1 INCHI=InChI=1S/C21H17N3O3/c1-13-6-5-7-15(10-13)24-20(26)17(19(25)22-21(24)27)11-14-12-23(2)18-9-4-3-8-16(14)18/h3-12H,1-2H3,(H,22,25,27)/b17-11+ INCHIAUX=YIKVTTODIBALQN-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108449 SCANS=6015 68.870773 2777.0 80.61174 3324.0 118.064369 6212.0 130.065048 300140.0 132.079483 3673.0 134.059662 33595.0 142.065369 53889.0 156.080215 11968.0 158.059937 6073.0 159.091522 6199.0 160.075272 6578.0 162.056198 3231.0 181.075882 18774.0 182.06044 7115.0 182.957504 3396.0 183.06839 4092.0 183.091263 15498.0 184.0755 198206.0 185.070923 63547.0 188.070496 84082.0 199.087311 4031.0 200.069824 27430.0 209.070724 487251.0 210.054718 266972.0 210.07785 6236.0 227.081085 109019.0 228.065323 158914.0 231.076492 3898.0 249.138855 12541.0 253.060394 225962.0 257.164185 4108.0 271.122253 5849.0 273.137085 29968.0 284.095734 3450.0 289.133759 5630.0 299.117493 147035.0 317.127777 448099.0 342.121521 5571.0 345.11203 5258.0 358.374115 4692.0 360.133636 4587711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108450 PEPMASS=382.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(1-methylindol-3-yl)methylene]-1-(3-methylphenyl)-1,3-dihydropyrimidine-2,4 ,6-trione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N2C(=O)N=C(O)C(=Cc3cn(C)c4ccccc34)C2=O)c1 INCHI=InChI=1S/C21H17N3O3/c1-13-6-5-7-15(10-13)24-20(26)17(19(25)22-21(24)27)11-14-12-23(2)18-9-4-3-8-16(14)18/h3-12H,1-2H3,(H,22,25,27)/b17-11+ INCHIAUX=YIKVTTODIBALQN-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108450 SCANS=6016 52.816608 2581.0 61.1689 2286.0 68.514374 2759.0 68.774002 2315.0 73.949677 3147.0 87.778633 2295.0 110.808662 2276.0 182.642258 3264.0 382.11557 2544883.0 384.063263 3689.0 400.126007 10457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108451 PEPMASS=358.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(1-methylindol-3-yl)methylene]-1-(3-methylphenyl)-1,3-dihydropyrimidine-2,4 ,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N2C(=O)N=C(O)C(=Cc3cn(C)c4ccccc34)C2=O)c1 INCHI=InChI=1S/C21H17N3O3/c1-13-6-5-7-15(10-13)24-20(26)17(19(25)22-21(24)27)11-14-12-23(2)18-9-4-3-8-16(14)18/h3-12H,1-2H3,(H,22,25,27)/b17-11+ INCHIAUX=YIKVTTODIBALQN-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108451 SCANS=6017 68.96701 2039.0 73.623741 2153.0 73.696678 2271.0 73.96447 2002.0 92.389893 2444.0 99.164253 2471.0 100.627434 2270.0 108.821068 2081.0 176.529785 2475.0 203.374161 2528.0 220.668884 2937.0 261.404297 2819.0 317.986481 2644.0 337.991516 4058.0 358.000366 2592.0 358.119904 22483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108452 PEPMASS=381.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-chloro-3-{[1-benzyl(4-piperidyl)]amino}naphthalene-1,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(Cl)=C(NC2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21 INCHI=InChI=1S/C22H21ClN2O2/c23-19-20(22(27)18-9-5-4-8-17(18)21(19)26)24-16-10-12-25(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,24H,10-14H2 INCHIAUX=ZQLPKRQGSUVDAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108452 SCANS=6018 55.13475 3130.0 56.049858 6809.0 65.038971 22326.0 69.070259 4421.0 70.065552 17081.0 82.065407 55350.0 82.398071 4564.0 84.081009 76970.0 91.054367 3075842.0 118.064903 3748.0 120.080467 6789.0 129.069855 7750.0 131.085373 6430.0 132.080566 4243.0 145.100967 19794.0 146.096436 15259.0 172.110916 25887.0 174.127609 5508588.0 234.031387 6791.0 298.063416 16386.0 334.898224 5379.0 381.135834 4151720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108453 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tamarixetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108453 SCANS=6019 66.733887 2781.0 82.388802 2461.0 92.364464 3023.0 95.233109 2352.0 136.082367 2595.0 151.002777 5289.0 157.541611 2322.0 162.006821 2890.0 178.949127 22304.0 187.98671 2870.0 268.86795 2726.0 269.071045 3674.0 300.027435 383773.0 314.873566 10570.0 315.051025 657187.0 421.89917 2250.0 467.516296 2302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108454 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tamarixetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108454 SCANS=6020 58.92141 3045.0 68.949951 3184.0 70.189163 2604.0 84.990356 3198.0 92.02597 6193.0 92.352509 3741.0 93.033852 5951.0 103.91716 3344.0 104.253777 5280.0 111.007927 13143.0 121.028267 7774.0 137.02298 3528.0 139.039246 31689.0 151.038788 40733.0 153.01828 127204.0 163.03891 14869.0 165.018372 44434.0 177.054489 7895.0 183.029572 6425.0 187.494034 3991.0 201.05513 15236.0 228.042313 11904.0 229.048889 60038.0 233.0439 4474.0 243.064957 5776.0 246.051956 34751.0 257.044281 94886.0 260.03183 4008.0 261.075195 32562.0 271.060638 26816.0 273.039825 40959.0 274.012909 6488.0 274.047211 205296.0 284.030792 14094.0 285.039185 204910.0 286.046783 4525.0 287.020264 4199.0 288.062439 19358.0 302.041962 1117684.0 315.611603 5757.0 317.06543 10053102.0 318.529449 6147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108455 PEPMASS=631.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tamarixetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108455 SCANS=6021 54.482769 2720.0 70.19548 3190.0 71.777527 2661.0 82.385353 3733.0 82.738487 2941.0 92.36528 4281.0 101.83873 2639.0 106.903633 2654.0 118.635986 2840.0 157.945084 4508.0 209.850082 4971.0 266.560974 2903.0 300.027618 136995.0 315.051361 336851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108456 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kaempferide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108456 SCANS=6022 58.426601 2731.0 61.479031 2346.0 84.641983 2621.0 92.369377 3788.0 107.013412 3927.0 123.150681 2533.0 149.995255 6206.0 150.991669 3644.0 151.003876 70876.0 163.000931 2684.0 163.382965 2486.0 164.0112 10496.0 184.949677 6072.0 213.147446 3033.0 227.036224 3803.0 256.034149 11224.0 284.032593 959763.0 299.056152 2028359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108457 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Kaempferide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108457 SCANS=6023 77.558029 2925.0 93.526749 2713.0 105.741493 3035.0 121.064049 3672.0 127.618713 2895.0 135.043961 50217.0 137.022873 7365.0 139.038879 105992.0 149.059799 3851.0 153.018143 65735.0 161.059158 11715.0 165.018112 48318.0 169.41507 3084.0 183.028168 13272.0 213.053818 5133.0 222.940353 3171.0 227.069977 3816.0 229.048645 3198.0 230.056595 13214.0 241.048615 15987.0 245.079834 19246.0 251.300095 3394.0 255.067032 3125.0 257.042328 4351.0 258.052002 65061.0 269.043732 15493.0 271.006866 3246.0 272.067108 29967.0 273.074615 3480.0 284.066833 4579.0 286.046722 169729.0 299.725433 4721.0 301.070251 7210203.0 302.42334 6005.0 312.13797 3445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108458 PEPMASS=599.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kaempferide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108458 SCANS=6024 56.317181 2570.0 58.592411 2865.0 61.056721 2380.0 72.249786 2399.0 73.945351 2573.0 82.389236 4059.0 92.450439 2794.0 125.579163 2769.0 135.011856 2718.0 136.191376 3015.0 146.279556 2307.0 284.033081 10378.0 299.056671 43031.0 358.671539 2878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108459 PEPMASS=328.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1 INCHI=InChI=1S/C18H21N3O3/c1-2-23-15-3-4-17-16(12-15)14(11-18(22)24-17)13-21-9-7-20(6-5-19)8-10-21/h3-4,11-12H,2,6-10,13H2,1H3 INCHIAUX=DIBVDMNGVYXRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108459 SCANS=6025 56.049961 97527.0 58.06562 73507.0 63.243328 3790.0 68.049911 3557.0 69.044907 3965.0 70.065514 544781.0 72.081123 157657.0 73.548447 3489.0 82.065277 8034.0 82.395973 4382.0 83.060608 23086.0 84.081192 4806.0 85.076157 13789.0 96.068169 15108.0 97.07608 2991098.0 98.083862 268490.0 98.091217 7745.0 99.091721 32136.0 111.091667 19819.0 118.650787 4304.0 123.079773 4688.0 124.087158 6246.0 125.095177 14199.0 133.064499 3513.0 147.043884 66835.0 147.080154 3795.0 175.038773 32041.0 175.075409 99649.0 182.661285 3760.0 189.091812 5042.0 203.070297 70016.0 205.086563 4412.0 216.100906 39234.0 217.086563 6177.0 230.080292 4903.0 230.117371 5863.0 244.096237 59723.0 246.112167 14958.0 256.09668 17200.0 258.112244 83177.0 270.111633 4712.0 272.11734 6966.0 273.158936 7022.0 283.139893 3643.0 286.130463 26517.0 299.140472 12659.0 299.804688 4998.0 301.154175 6731222.0 302.511444 4221.0 328.165009 3703315.0 336.473206 4010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108460 PEPMASS=350.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1 INCHI=InChI=1S/C18H21N3O3/c1-2-23-15-3-4-17-16(12-15)14(11-18(22)24-17)13-21-9-7-20(6-5-19)8-10-21/h3-4,11-12H,2,6-10,13H2,1H3 INCHIAUX=DIBVDMNGVYXRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108460 SCANS=6026 57.261559 2353.0 58.73645 2478.0 60.535851 2483.0 70.065666 18960.0 72.080887 4249.0 84.135712 2580.0 91.573624 2316.0 95.998672 2865.0 97.069366 4699.0 97.076088 125015.0 98.083458 12093.0 104.281883 3075.0 120.065727 19446.0 138.088043 2397.0 172.302628 3024.0 226.059708 24940.0 227.067856 3978.0 250.546982 3005.0 272.662628 2708.0 301.153992 130944.0 323.136108 170414.0 323.180542 5574.0 341.146362 29094.0 348.456757 2932.0 350.147034 3240750.0 364.163635 11056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108461 PEPMASS=588.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-methyl-2-[3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbo nylamino)propanoylamino]pentanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C INCHI=InChI=1S/C32H43N3O6/c1-22(2)19-26(30(38)41-32(3,4)5)34-28(36)25(20-23-13-8-6-9-14-23)33-29(37)27-17-12-18-35(27)31(39)40-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,33,37)(H,34,36) INCHIAUX=YNHVJZWTLPPFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108461 SCANS=6027 91.054512 28605.0 92.047081 6233.0 108.816048 4405.0 136.036514 5282.0 136.216812 3483.0 142.06218 5052.0 160.111969 85830.0 164.031738 4364.0 175.036118 15643.0 188.067078 27318.0 198.052856 14149.0 228.099731 8164.0 271.104248 7268.0 272.088745 1305784.0 278.117157 6329.0 283.10553 16166.0 312.957764 3785.0 357.156921 4739.0 373.151428 147824.0 375.167084 43367.0 390.645844 3774.0 395.939148 3929.0 401.14682 14896.0 418.170197 17154.0 419.156708 2009685.0 486.240356 5484.0 488.246765 29833.0 529.071838 5213.0 532.240906 4185761.0 535.444519 4694.0 584.622498 4653.0 588.303345 4703930.0 592.026062 5514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108462 PEPMASS=566.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-methyl-2-[3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbo nylamino)propanoylamino]pentanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C INCHI=InChI=1S/C32H43N3O6/c1-22(2)19-26(30(38)41-32(3,4)5)34-28(36)25(20-23-13-8-6-9-14-23)33-29(37)27-17-12-18-35(27)31(39)40-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,33,37)(H,34,36) INCHIAUX=YNHVJZWTLPPFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108462 SCANS=6028 53.103741 2967.0 65.039001 6854.0 67.443771 2869.0 70.065483 240271.0 86.096619 27774.0 91.054337 956937.0 115.087196 4483.0 120.08075 65883.0 132.102005 17485.0 157.71669 3159.0 157.994431 3825.0 160.111908 433500.0 193.100632 4943.0 195.449341 3280.0 204.101776 20444.0 210.127472 157653.0 215.117798 4314.0 217.133163 118847.0 222.14856 48822.0 226.950943 3484.0 232.096619 134999.0 243.111786 3694.0 245.128021 167953.0 261.12323 13789.0 276.417877 3343.0 289.118164 24941.0 307.179932 41535.0 335.175079 6740.0 351.169586 257349.0 358.211609 12211.0 369.216949 60205.0 379.164429 536213.0 402.202667 7094.0 464.250946 4703.0 466.269501 293318.0 492.248077 102743.0 510.259338 696651.0 520.174866 7220.0 522.187439 6638.0 538.215759 4188.0 566.179565 47512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108463 PEPMASS=610.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-methyl-2-[3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbo nylamino)propanoylamino]pentanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C INCHI=InChI=1S/C32H43N3O6/c1-22(2)19-26(30(38)41-32(3,4)5)34-28(36)25(20-23-13-8-6-9-14-23)33-29(37)27-17-12-18-35(27)31(39)40-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,33,37)(H,34,36) INCHIAUX=YNHVJZWTLPPFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108463 SCANS=6029 53.048351 2416.0 73.96846 3185.0 78.131104 2873.0 85.624184 2574.0 86.914482 2704.0 89.445473 2747.0 92.397636 2599.0 92.858727 2776.0 100.163559 3029.0 112.487381 2949.0 113.050201 2748.0 118.680443 2591.0 139.051361 540648.0 190.08371 3062.0 223.963272 2889.0 224.54805 2781.0 287.698334 2749.0 350.69342 3520.0 394.22702 3464.0 456.250671 322663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108464 PEPMASS=600.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-methyl-2-[3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbo nylamino)propanoylamino]pentanoate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C INCHI=InChI=1S/C32H43N3O6/c1-22(2)19-26(30(38)41-32(3,4)5)34-28(36)25(20-23-13-8-6-9-14-23)33-29(37)27-17-12-18-35(27)31(39)40-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,33,37)(H,34,36) INCHIAUX=YNHVJZWTLPPFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108464 SCANS=6030 84.153839 2317.0 90.290512 2602.0 92.405083 3173.0 95.379318 2792.0 96.572563 2700.0 98.456337 2907.0 139.051437 14195.0 197.275925 2511.0 456.255829 4144.0 600.285583 131506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108465 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Geraldol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3 INCHIAUX=WRFQRUBJBPLPAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108465 SCANS=6031 62.15416 3980.0 66.74929 5406.0 72.851051 4619.0 82.409187 3901.0 91.018852 29656.0 104.298866 6584.0 108.021339 27581.0 117.901291 4281.0 118.671204 3878.0 123.008926 3511.0 135.008896 326717.0 147.009064 15008.0 148.016739 194119.0 153.019424 103535.0 175.004211 14554.0 180.004913 4368.0 200.046936 32363.0 207.607376 16124.0 207.631622 8105.0 211.040207 30964.0 212.047226 13939.0 223.039932 7351.0 227.034576 67354.0 228.043503 50065.0 230.654144 3904.0 239.035019 70348.0 240.042221 17829.0 255.030197 75911.0 256.037476 81355.0 267.027954 39723.0 271.049835 5793.0 283.025208 13175.0 284.032745 6568548.0 297.708893 6868.0 299.056061 15234008.0 300.41095 6216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108466 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Geraldol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3 INCHIAUX=WRFQRUBJBPLPAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108466 SCANS=6032 72.851257 42320.0 73.970772 23695.0 79.527283 22503.0 80.708267 21119.0 91.018517 181882.0 104.303452 30816.0 107.013878 26961.0 108.021767 133817.0 123.008774 37142.0 135.008606 2949787.0 136.015579 34539.0 136.7117 24692.0 147.008682 52062.0 148.016434 1699354.0 153.019012 608332.0 172.051819 36851.0 175.004227 241308.0 176.011139 35901.0 184.053589 32937.0 195.045425 34376.0 200.046967 270659.0 210.123093 45868.0 210.144058 27875.0 211.039963 289251.0 212.047318 97356.0 223.039368 87045.0 227.034592 482512.0 228.042999 329685.0 239.03447 518481.0 240.040527 168178.0 255.029877 619574.0 256.037506 626986.0 267.028625 346947.0 283.025543 106085.0 284.032562 51904200.0 297.70462 78818.0 299.055878 110576768.0 300.41571 78819.0 303.434509 38012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108467 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Geraldol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3 INCHIAUX=WRFQRUBJBPLPAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108467 SCANS=6033 51.104111 3052.0 51.579369 2717.0 61.255089 2917.0 82.372421 2938.0 93.033218 4571.0 121.028038 20211.0 123.044289 28691.0 137.023254 100355.0 149.023392 24339.0 150.030243 3880.0 151.038315 21860.0 160.502502 3005.0 163.038239 7665.0 185.057922 3940.0 202.060822 3915.0 207.945145 17146.0 212.045837 4765.0 213.053879 41524.0 216.012177 3511.0 229.049698 5653.0 230.056351 44572.0 241.048996 84275.0 244.034668 5434.0 245.080215 22620.0 255.066086 4414.0 256.68161 3167.0 257.043945 20878.0 258.051758 202352.0 258.082733 7505.0 268.03595 12481.0 269.043854 219361.0 270.050873 4070.0 283.062988 5647.0 286.046509 1085027.0 300.06192 5463.0 301.070007 8682890.0 303.371826 4230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108468 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Geraldol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3 INCHIAUX=WRFQRUBJBPLPAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108468 SCANS=6034 65.527359 3135.0 66.374184 2862.0 88.202026 2655.0 121.028648 11972.0 123.043877 34842.0 137.023163 100685.0 142.041794 3253.0 149.023514 19149.0 151.039108 16195.0 163.039322 3354.0 182.138138 3092.0 185.061493 4983.0 192.871262 2976.0 202.06218 4735.0 212.044022 3250.0 213.054291 36850.0 227.071518 4378.0 230.056854 43729.0 238.639099 3027.0 241.048889 67486.0 244.035538 4424.0 245.080383 13893.0 257.044067 18349.0 258.051819 159167.0 268.035675 6405.0 269.043915 187725.0 270.049713 3448.0 272.066895 6101.0 273.07254 3733.0 283.06015 3549.0 286.046539 951692.0 299.716156 3319.0 301.069946 7045504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108469 PEPMASS=345.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C18H15ClO5/c1-9-11-7-12(19)13(20)8-15(11)24-18(21)17(9)10-4-5-14(22-2)16(6-10)23-3/h4-8,20H,1-3H3 INCHIAUX=JTCIOJBYCMFIEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108469 SCANS=6035 50.735779 3121.0 61.050659 2927.0 74.246567 3566.0 80.453613 3226.0 82.969528 3243.0 104.294113 4153.0 111.548599 4017.0 272.022186 3287.0 280.983093 60962.0 287.011414 161093.0 287.047455 6309.0 299.982178 11627.0 300.01944 31288.0 301.027283 415764.0 302.0354 3718.0 304.981812 35240.0 313.027283 31184.0 315.006683 1887157.0 317.094452 4864.0 324.989685 24707.0 329.022156 926345.0 330.029999 1097896.0 345.053101 7193613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108470 PEPMASS=347.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C18H15ClO5/c1-9-11-7-12(19)13(20)8-15(11)24-18(21)17(9)10-4-5-14(22-2)16(6-10)23-3/h4-8,20H,1-3H3 INCHIAUX=JTCIOJBYCMFIEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108470 SCANS=6036 63.165581 2598.0 63.522812 2549.0 97.866783 2710.0 104.281067 3544.0 118.650787 2683.0 123.043633 3663.0 135.044342 2818.0 135.079971 4951.0 135.661621 2963.0 136.052002 7080.0 137.058777 4765.0 138.06752 47405.0 139.86792 3653.0 141.009705 47205.0 147.044022 6732.0 151.07518 77700.0 153.010025 15994.0 157.004822 3804.0 160.051926 17812.0 161.058426 3701.0 162.066315 3708.0 163.074951 28529.0 165.054413 11691.0 171.020782 7221.0 175.075058 60411.0 176.083237 4077.0 181.004456 29609.0 191.069931 5098.0 195.020706 3611.0 196.999374 6211.0 201.092392 2985.0 224.083939 4640.0 241.085159 2891.0 245.035522 3609.0 252.077225 6109.0 253.084763 12227.0 255.101868 11272.0 257.036011 14376.0 259.052734 5831.0 260.319 3270.0 268.074036 2930.0 269.080688 29307.0 271.013672 13155.0 272.057831 4282.0 273.030548 11628.0 276.052979 4721.0 283.095428 58407.0 284.103455 141888.0 285.030548 29475.0 286.038361 105571.0 287.045349 27314.0 288.054016 178334.0 289.026825 17907.0 291.077606 58732.0 299.010498 52833.0 300.016632 6952.0 301.027496 5300.0 303.041809 17096.0 304.049225 158528.0 313.025238 12393.0 314.0336 77688.0 315.041138 68798.0 316.051819 20548.0 317.019989 89821.0 317.057373 5038.0 319.072388 102513.0 331.035858 122061.0 332.001038 2864.0 332.043579 111145.0 347.067322 4962918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108471 PEPMASS=369.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C18H15ClO5/c1-9-11-7-12(19)13(20)8-15(11)24-18(21)17(9)10-4-5-14(22-2)16(6-10)23-3/h4-8,20H,1-3H3 INCHIAUX=JTCIOJBYCMFIEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108471 SCANS=6037 57.554741 2315.0 92.37278 3097.0 137.724426 2148.0 175.436371 2673.0 187.816528 2485.0 369.049164 1531956.0 387.059937 36403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108472 PEPMASS=330.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H12FN3O2S/c17-10-5-7-11(8-6-10)18-14(21)9-23-16-19-13-4-2-1-3-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=AXMPTEOOOUFDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108472 SCANS=6038 71.443222 3599.0 77.039207 4483.0 88.999207 3408.0 90.034447 3453.0 97.273956 3035.0 98.984772 3938.0 104.04998 3474.0 109.044792 23302.0 112.055809 49491.0 124.055611 133867.0 132.044357 2211289.0 145.04068 19930.0 150.054871 394753.0 152.050522 22953.0 162.000671 8461.0 179.027451 17781.0 191.027222 1667111.0 193.042603 18777.0 219.022079 13500178.0 312.058258 23310.0 330.070038 1483477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108473 PEPMASS=328.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H12FN3O2S/c17-10-5-7-11(8-6-10)18-14(21)9-23-16-19-13-4-2-1-3-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=AXMPTEOOOUFDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108473 SCANS=6039 57.97509 2965.0 66.492981 2466.0 79.541 2643.0 81.909592 2566.0 82.402847 4616.0 92.384567 3386.0 94.502419 2598.0 104.287659 2770.0 135.035889 22751.0 136.217545 3327.0 145.041107 5094.0 146.697433 2995.0 161.035751 11940.0 177.012756 171998.0 189.013046 13603.0 191.028564 132068.0 191.048233 3327.0 191.946655 16504.0 217.00769 72560.0 243.99028 24186.0 248.712082 2779.0 253.790268 4209.0 254.073608 2971281.0 254.34761 3099.0 272.252838 3138.0 284.068542 3126.0 294.069702 4894.0 328.056152 893528.0 362.778564 3067.0 521.122559 2820.0 622.312012 3071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108474 PEPMASS=352.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H12FN3O2S/c17-10-5-7-11(8-6-10)18-14(21)9-23-16-19-13-4-2-1-3-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=AXMPTEOOOUFDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108474 SCANS=6040 78.280403 2927.0 80.146973 2832.0 92.857613 2855.0 113.775208 2933.0 206.002884 3142.0 215.025162 4198.0 241.004318 102798.0 278.069733 4540.0 352.052063 5926681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108475 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Pachycarpine HI, (+)-Sparteine HI CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12?,13?,14-,15?/m1/s1 INCHIAUX=SLRCCWJSBJZJBV-MIGSVPMKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108475 SCANS=6041 61.011051 6117.0 68.958107 2834.0 71.472511 2727.0 73.935448 3754.0 79.021347 13629.0 82.379677 3453.0 98.096298 29093.0 99.986893 16185.0 117.853432 3556.0 117.997147 6512.0 174.984467 14928.0 211.930405 8909.0 211.984787 5529.0 214.947784 4816.0 216.977539 35983.0 233.200821 74548.0 234.284958 16926.0 234.951721 86949.0 234.98822 231181.0 235.216705 13412674.0 236.153564 14235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108476 PEPMASS=118.112 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Pachycarpine HI, (+)-Sparteine HI CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12?,13?,14-,15?/m1/s1 INCHIAUX=SLRCCWJSBJZJBV-MIGSVPMKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108476 SCANS=6042 55.054871 6975.0 56.050011 25181.0 56.965271 46727.0 57.070511 26709.0 58.065632 37930.0 58.98814 6283.0 59.070358 3323.0 59.07336 29569.0 62.049911 511667.0 62.551559 21715.0 62.990391 4698.0 63.998169 8818.0 67.054863 8901.0 67.552223 26047.0 67.993462 19151.0 68.049858 6310.0 69.05761 21078.0 69.070122 17792.0 69.487152 8230.0 70.065628 15102.0 74.976097 3998.0 75.291573 3424.0 76.93309 44261.0 76.998581 265187.0 77.073174 67014.0 78.013603 4412.0 78.49218 22767.0 79.021561 48918.0 79.054573 4769.0 80.049873 16311.0 81.070328 4564.0 81.567818 5434.0 81.765343 3544.0 82.065086 6264.0 84.080872 83508.0 86.003777 782874.0 87.49733 6603.0 88.506798 6973.0 88.575363 14143.0 90.080933 5678036.0 90.48288 34069.0 90.582748 509136.0 93.069733 5152.0 94.06517 13704.0 94.943619 20181.0 95.008949 154762.0 95.085587 40475.0 95.58326 201407.0 96.084793 23199.0 97.088676 66089.0 97.511711 34649.0 97.590652 6297.0 97.994499 8576.0 98.09655 21883.0 98.984322 8606.0 99.086014 111261.0 99.488243 577632.0 99.587624 8627.0 104.030617 3905.0 104.096169 19420.0 105.069412 5347.0 107.000053 155695.0 107.989449 16669.0 108.080597 66493.0 108.493477 1292451.0 109.598457 44355.0 110.095718 11727.0 110.593987 47373.0 110.996078 20326.0 116.005302 273472.0 117.498756 141792.0 117.781143 8767.0 117.959473 5700.0 118.086983 244701.0 118.11203 10953596.0 118.444641 8248.0 118.613747 1519523.0 120.001534 50168.0 120.079964 3902.0 123.091553 310028.0 124.095016 8080.0 124.112267 4353.0 125.010986 7520.0 127.512802 8710.0 134.096268 7790.0 136.112595 17924.0 136.185425 3863.0 137.107391 324108.0 138.110657 22644.0 138.625305 68887.0 139.12648 6498.0 150.127747 93776.0 162.12793 29150.0 164.143173 23500.0 167.154221 7630.0 178.158966 53986.0 179.154007 184992.0 180.157349 7370.0 181.168594 3283.0 190.158844 74419.0 191.162506 5666.0 192.176453 6537.0 193.169815 685721.0 194.173355 60869.0 195.185974 6685.0 206.189957 20371.0 207.18515 25948.0 208.18837 4937.0 218.190079 120755.0 219.193848 14998.0 235.217163 3820.0 240.571243 3775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108477 PEPMASS=497.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1S,2S,19S,12R)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetrame thyl-5,7-dioxapentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosa-14,17-dien-16-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17?,19?,21?,22?,23-,24?/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-OYLLFREASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108477 SCANS=6043 52.241669 3316.0 82.404259 2607.0 90.472351 2433.0 92.388199 2791.0 177.876007 2624.0 187.040146 10907.0 209.866058 6246.0 275.107117 4664.0 279.140167 5562.0 293.119049 3013.0 309.150299 4406.0 313.123779 2928.0 315.497192 2691.0 317.598022 3220.0 320.107971 3363.0 335.127747 3839.0 340.112183 25886.0 355.135223 123430.0 373.145508 71672.0 375.143463 24077.0 393.152527 83466.0 411.180359 5423.0 413.181396 4427.0 431.187958 168319.0 451.193787 19091.0 469.704742 3093.0 497.199799 1057983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108478 PEPMASS=453.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1S,2S,19S,12R)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetrame thyl-5,7-dioxapentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosa-14,17-dien-16-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17?,19?,21?,22?,23-,24?/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-OYLLFREASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108478 SCANS=6044 55.018471 5065.0 59.04958 66582.0 65.038887 3977.0 69.033928 11933.0 79.054413 5019.0 81.064949 3347.0 81.070007 4089.0 83.048988 5158.0 85.028259 2997.0 91.054207 11779.0 92.371338 3840.0 93.070061 23639.0 95.049362 5256.0 95.085403 12807.0 97.028214 14159.0 99.044609 4403.0 101.023087 4919.0 105.070053 23846.0 107.08551 5825.0 109.064636 16497.0 111.043938 5553.0 115.038757 5841.0 117.069778 5570.0 119.085129 4495.0 121.064743 420240.0 125.059189 15131.0 131.085495 6454.0 133.06456 29917.0 135.080429 50868.0 137.059509 20161.0 137.075882 12336.0 139.055206 12800.0 139.075104 6451.0 141.054306 3659.0 143.086105 4809.0 145.064865 29935.0 147.080231 38955.0 149.059418 4496.0 149.076019 3364.0 151.075836 13238.0 153.055099 6623.0 153.070023 4734.0 155.070007 18390.0 157.063553 3587.0 158.072174 5698.0 159.080185 49034.0 161.059509 17510.0 161.095917 6245.0 163.0755 11467.0 165.07045 14650.0 169.064484 13687.0 171.080276 54330.0 173.096054 7664.0 175.07515 12567.0 177.070648 6314.0 179.069702 10356.0 179.086212 15954.0 181.065674 11892.0 183.081055 14181.0 185.059723 28545.0 185.076828 4272.0 185.095047 23418.0 187.074738 18217.0 189.071045 12972.0 191.087418 6032.0 193.101837 5217.0 195.080505 15818.0 195.117035 5932.0 196.087433 6005.0 197.096619 30864.0 199.074493 4635.0 199.110214 5872.0 201.09079 5462.0 205.066223 29448.0 205.101303 6712.0 207.117035 4383.0 208.087875 12967.0 209.095551 31232.0 210.104279 4147.0 211.074951 15225.0 211.111496 54214.0 212.119339 18978.0 213.091476 5535.0 213.126709 17266.0 221.096344 33506.0 222.103149 23490.0 223.073959 6409.0 223.11171 116580.0 225.091507 12754.0 225.126938 20639.0 227.105957 7543.0 229.101654 4410.0 231.080994 5559.0 231.11705 14539.0 232.088745 5224.0 233.095459 12683.0 233.133469 6416.0 234.10437 13798.0 235.111526 63185.0 236.119598 4570.0 237.089676 6227.0 237.12767 58017.0 239.106735 57927.0 239.133041 4935.0 241.084503 3843.0 241.096741 3503.0 241.12262 44900.0 243.116974 11581.0 245.095444 4555.0 245.132126 7341.0 246.103058 18639.0 247.110657 33572.0 248.119278 15401.0 249.095795 5723.0 249.126968 67136.0 250.097107 4956.0 250.134567 4768.0 251.106369 50092.0 251.142731 43979.0 253.122162 129674.0 255.1147 4232.0 255.140457 7133.0 258.102844 14014.0 259.112244 35010.0 260.118591 7312.0 261.09552 7395.0 261.127014 90891.0 262.09903 5964.0 263.106079 27320.0 263.142975 43301.0 264.115479 4319.0 265.12207 25252.0 267.103973 3760.0 267.137573 16479.0 271.149323 3628.0 273.127533 70436.0 275.10611 13264.0 276.114136 14921.0 277.122375 92620.0 278.127625 3852.0 279.104187 7185.0 279.137268 82997.0 281.130432 17490.0 281.157257 5829.0 283.111755 5086.0 286.098907 4077.0 289.121246 25781.0 291.137695 109236.0 293.119049 19923.0 294.125854 5255.0 295.13266 43866.0 297.152191 11609.0 299.141296 16300.0 301.119324 42336.0 304.108459 4016.0 307.132721 29827.0 309.149078 67488.0 311.144714 22980.0 315.139252 4515.0 319.131958 139376.0 321.127869 11780.0 325.142365 14103.0 327.161987 3638.0 329.156158 28920.0 331.149109 14928.0 337.142487 311523.0 339.13916 47356.0 341.133942 4138.0 347.162476 3537.0 349.159912 17477.0 355.153473 148668.0 357.148529 94183.0 359.143707 26647.0 361.147766 10872.0 365.155304 13213.0 375.159332 97600.0 377.155029 45438.0 395.174438 15661.0 397.179016 3660.0 413.195068 349866.0 415.191101 84117.0 433.201141 319508.0 435.196899 12965.0 453.207367 576483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108479 PEPMASS=487.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1S,2S,19S,12R)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetrame thyl-5,7-dioxapentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosa-14,17-dien-16-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17?,19?,21?,22?,23-,24?/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-OYLLFREASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108479 SCANS=6045 65.36335 2565.0 67.188637 2776.0 83.127182 2805.0 112.677078 2675.0 117.71875 2903.0 118.662773 3489.0 487.170532 984345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108480 PEPMASS=272.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-indol-3-ylethyl)-N'-prop-2-enylethane-1,2-diamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H17N3O2/c1-2-8-16-14(19)15(20)17-9-7-11-10-18-13-6-4-3-5-12(11)13/h2-6,10,18H,1,7-9H2,(H,16,19)(H,17,20) INCHIAUX=LIDRLXKWMJTFDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108480 SCANS=6046 50.431068 2661.0 51.611961 2502.0 58.06554 6043.0 74.740211 3157.0 75.207199 2883.0 82.408096 2666.0 84.044472 7014.0 104.298347 4038.0 115.05442 4359.0 117.069763 47783.0 118.065163 15517.0 130.064819 18436.0 131.068405 5786.0 132.080109 40421.0 143.072906 46993.0 143.634109 11892.0 144.080551 8232249.0 144.529617 10221.0 155.059494 3938.0 155.081787 4146.0 158.059784 13827.0 169.074768 21994.0 170.059296 22465.0 171.092072 12010.0 184.111069 32821.0 187.08638 7366.0 212.64566 3099.0 215.081146 14214.0 225.088196 5799.0 226.427963 3918.0 235.729004 2885.0 236.117935 12644.0 243.112167 61341.0 248.902267 3853.0 254.128189 1437773.0 255.112106 127957.0 255.142136 4834.0 266.908844 3108.0 272.138458 267087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108481 PEPMASS=294.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-indol-3-ylethyl)-N'-prop-2-enylethane-1,2-diamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H17N3O2/c1-2-8-16-14(19)15(20)17-9-7-11-10-18-13-6-4-3-5-12(11)13/h2-6,10,18H,1,7-9H2,(H,16,19)(H,17,20) INCHIAUX=LIDRLXKWMJTFDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108481 SCANS=6047 53.523571 2134.0 64.379349 2769.0 68.297279 2268.0 71.43602 2472.0 77.02462 2456.0 105.88829 2435.0 110.005867 2586.0 115.184502 2486.0 144.080566 123219.0 145.083908 10680.0 195.064987 47274.0 209.923874 5201.0 244.568283 3012.0 269.346954 2651.0 281.081299 2741.0 294.120453 3655223.0 295.073761 5206.0 316.104584 26487.0 334.111725 5283.0 424.154175 16348.0 438.996429 3101.0 442.164642 4396.0 444.161133 6127.0 470.905212 2953.0 580.19104 2711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108482 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pimelic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108482 SCANS=6048 66.756638 180581.0 67.054199 137185.0 69.034332 185422.0 73.029373 198430.0 81.034378 545682.0 82.414757 146580.0 83.050247 1017598.0 93.03463 268500.0 95.050171 5776093.0 97.065857 75770616.0 115.076424 23312594.0 118.680878 160954.0 132.062424 129909.0 141.055801 2802575.0 159.066345 36695608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108483 PEPMASS=143.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pimelic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108483 SCANS=6049 69.070557 105226.0 79.054688 12859.0 79.84948 6760.0 82.294884 6206.0 97.064903 8756.0 103.597183 7546.0 116.428284 6585.0 120.023743 47655.0 127.065811 7447.0 143.071671 39003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108484 PEPMASS=379.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-6-[(phenylmethoxy)carbonylamino]hexanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CCCCN=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23) INCHIAUX=BDHUTRNYBGWPBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108484 SCANS=6050 66.756523 2608.0 73.970917 2764.0 82.419357 2758.0 92.402283 3449.0 98.061073 3769.0 107.050247 48321.0 110.060738 36282.0 111.044647 2370.0 112.985481 6365.0 125.071617 15966.0 146.960938 3939.0 153.066772 76806.0 154.050583 64624.0 174.955688 120420.0 197.056458 1259646.0 242.9431 66715.0 292.98288 3002.0 305.113983 564727.0 310.933075 5292.0 358.978424 3149.0 367.692108 2626.0 378.979095 30663.0 379.187378 61502.0 603.767456 3154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108485 PEPMASS=403.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-6-[(phenylmethoxy)carbonylamino]hexanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CCCCN=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23) INCHIAUX=BDHUTRNYBGWPBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108485 SCANS=6051 50.317089 3425.0 73.966164 3756.0 74.133102 3102.0 91.054161 5117.0 106.062447 21316.0 114.351791 2791.0 131.046448 13699.0 136.612854 3391.0 149.848328 3093.0 175.036133 55932.0 195.073959 6231.0 225.042191 3110.0 242.11438 30121.0 248.104324 3435.0 258.109558 839023.0 259.142273 4257.0 285.123535 4200.0 286.104065 64873.0 303.13089 2485882.0 347.120667 2688374.0 401.095734 3470.0 403.183044 3081424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108486 PEPMASS=759.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-6-[(phenylmethoxy)carbonylamino]hexanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CCCCN=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23) INCHIAUX=BDHUTRNYBGWPBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108486 SCANS=6052 69.307098 3515.0 73.97007 5075.0 92.400169 3658.0 95.72023 3736.0 98.060753 5222.0 104.307419 5221.0 107.050194 76546.0 108.115067 4006.0 110.061043 73565.0 125.072304 26128.0 153.06694 131657.0 154.050995 145085.0 171.436935 5749.0 197.056747 1629086.0 234.612534 4063.0 305.031494 4866.0 305.114105 1088586.0 379.187347 1604056.0 759.389404 7705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108487 PEPMASS=381.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-6-[(phenylmethoxy)carbonylamino]hexanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CCCCN=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23) INCHIAUX=BDHUTRNYBGWPBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108487 SCANS=6053 50.271439 2106.0 82.407204 2276.0 84.081108 16835.0 89.105637 2103.0 91.05423 138586.0 92.384827 2539.0 104.29921 2576.0 114.5625 2364.0 118.665756 2614.0 128.070541 3931.0 129.101715 3245.0 130.086212 5734.0 157.991592 2457.0 220.132523 27396.0 237.159225 53695.0 281.148865 130997.0 337.071655 5596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108488 PEPMASS=370.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-fluorophenyl)methyl]-2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)cc2oc(=O)c(CC(O)=NCc3ccc(F)cc3)c(C)c12 INCHI=InChI=1S/C21H20FNO4/c1-12-8-17(26-3)20-13(2)16(21(25)27-18(20)9-12)10-19(24)23-11-14-4-6-15(22)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,24) INCHIAUX=ZQPYXGSAADTTIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108488 SCANS=6054 52.572041 3003.0 55.066269 2901.0 70.76239 2775.0 73.361061 3012.0 73.966057 5167.0 90.459358 3379.0 92.391457 4099.0 107.177902 3176.0 109.044884 287244.0 109.053284 9474.0 128.062271 4679.0 133.099701 4406.0 136.231323 4749.0 159.080505 23529.0 161.095581 5285.0 174.067688 5598.0 189.091965 24514.0 202.063049 14995.0 217.085892 6892573.0 217.917328 5716.0 244.091232 4930.0 245.080658 6763297.0 370.145233 564311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108489 PEPMASS=392.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-fluorophenyl)methyl]-2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)cc2oc(=O)c(CC(O)=NCc3ccc(F)cc3)c(C)c12 INCHI=InChI=1S/C21H20FNO4/c1-12-8-17(26-3)20-13(2)16(21(25)27-18(20)9-12)10-19(24)23-11-14-4-6-15(22)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,24) INCHIAUX=ZQPYXGSAADTTIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108489 SCANS=6055 56.66983 3324.0 66.976547 3481.0 76.552803 3915.0 82.410568 3225.0 88.95401 3492.0 133.340332 3893.0 150.488388 3127.0 158.067871 7915.0 159.091583 16099.0 160.094513 15848.0 183.177963 3406.0 185.059753 42465.0 186.063278 67443.0 187.065445 66362.0 188.068054 36142.0 209.168564 6689.0 346.152161 4579.0 377.100861 22524.0 392.126465 10375753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108490 PEPMASS=250.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-(phenylcarbonylamino)pentanedioic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=LPJXPACOXRZCCP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108490 SCANS=6056 59.01339 3142.0 61.003651 2394.0 66.754356 2411.0 83.014267 2783.0 85.029388 3322.0 87.828293 2324.0 92.392807 2358.0 120.04567 124278.0 121.029633 265551.0 128.035309 28608.0 160.076752 5817.0 162.092606 109132.0 164.455154 2509.0 170.061356 8195.0 188.071884 28141.0 206.08252 223217.0 232.061996 77186.0 250.072327 676070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108491 PEPMASS=252.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-(phenylcarbonylamino)pentanedioic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=LPJXPACOXRZCCP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108491 SCANS=6057 50.33305 2859.0 50.86322 2603.0 51.02343 3605.0 51.907219 2532.0 53.039089 19602.0 56.05003 6384.0 65.402939 2712.0 77.039047 12394.0 84.044632 497662.0 95.049423 15629.0 102.054932 285441.0 104.75602 4689.0 105.033493 4496934.0 105.312263 4651.0 118.668022 3372.0 130.04985 604972.0 131.721878 2650.0 150.981308 2607.0 151.596405 3141.0 206.080917 147910.0 234.075882 146420.0 242.54303 2971.0 252.086334 226064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108492 PEPMASS=274.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-(phenylcarbonylamino)pentanedioic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=LPJXPACOXRZCCP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108492 SCANS=6058 50.43848 2185.0 54.342911 2300.0 57.044231 2082.0 57.259529 2448.0 66.749237 2398.0 72.154243 2449.0 104.297737 3285.0 105.033623 3570.0 120.424538 2584.0 124.036568 19811.0 125.146698 2691.0 128.827393 2306.0 145.025803 4087.0 152.031464 2856.0 168.770279 2825.0 196.111938 5038.0 223.577545 2782.0 250.876221 4453.0 256.05722 39479.0 274.068268 2358787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108493 PEPMASS=501.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-(phenylcarbonylamino)pentanedioic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=LPJXPACOXRZCCP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108493 SCANS=6059 54.162788 2643.0 59.641541 2316.0 82.413513 3312.0 101.703056 2470.0 118.675072 2886.0 121.028992 3842.0 162.093033 2766.0 206.082077 4285.0 206.601807 2772.0 207.782135 3214.0 209.386871 6603.0 250.072006 64770.0 303.251984 4160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108494 PEPMASS=582.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-(morpholin-4-ylcarbonyl)-12-oxopentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)N5CCOCC5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C36H55NO5/c1-23(38)42-28-10-11-34(6)27(31(28,2)3)9-12-36(8)29(34)26(39)21-24-25-22-33(5,30(40)37-17-19-41-20-18-37)14-13-32(25,4)15-16-35(24,36)7/h21,25,27-29H,9-20,22H2,1-8H3 INCHIAUX=LDLFCQGXYDOEPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108494 SCANS=6060 53.9594 15163.0 55.054619 70654.0 57.07032 16894.0 62.35342 17574.0 67.054543 106843.0 69.033562 32997.0 69.070259 137856.0 70.029182 136056.0 73.951622 21925.0 79.054382 86178.0 81.064888 35649.0 81.070129 934906.0 83.049393 255948.0 83.085777 172773.0 86.060158 33374.0 88.070183 30916.0 88.075851 776192.0 91.054237 76409.0 93.07 308988.0 95.049133 114555.0 95.085617 1810912.0 97.064827 160347.0 97.10128 129870.0 105.069847 609517.0 107.048973 29308.0 107.085472 777843.0 109.064598 82222.0 109.101128 770947.0 111.080269 81939.0 114.054932 853704.0 116.071274 18182.0 119.085487 2038999.0 121.064507 77966.0 121.101067 999983.0 123.079948 104993.0 123.116692 386003.0 125.095848 24018.0 131.085541 114392.0 133.10112 1222796.0 135.080505 152461.0 135.116714 1102645.0 135.128372 38163.0 137.095673 39582.0 137.132401 188905.0 139.111496 97591.0 143.08551 66535.0 145.101364 184595.0 147.080368 63686.0 147.103745 38540.0 147.116745 888007.0 149.09581 362813.0 149.132675 340989.0 153.127441 16530.0 157.100952 217979.0 159.07991 21262.0 159.11676 383218.0 161.096191 262031.0 161.132294 759155.0 163.111053 113086.0 163.14772 189624.0 165.126328 19428.0 171.116592 224352.0 173.096558 32511.0 173.132416 741802.0 175.112015 227368.0 175.147995 2285932.0 177.126953 32798.0 177.163651 1246561.0 183.117538 27105.0 185.132004 79944.0 187.110809 39115.0 187.147552 252651.0 189.126129 194662.0 189.163574 8654978.0 191.143066 89944.0 191.179047 553276.0 197.132294 86973.0 199.148056 782783.0 201.126404 41341.0 201.163055 293525.0 203.142883 78246.0 203.178986 37526.0 207.174789 150358.0 209.189407 38240.0 210.149445 128021.0 211.14798 38694.0 213.163727 151849.0 215.143417 266330.0 215.178986 263919.0 217.158463 2497079.0 217.196014 66084.0 219.173737 80716.0 225.163315 30178.0 227.179779 187045.0 229.158096 93855.0 229.194733 92549.0 231.174301 295670.0 233.188187 24098.0 235.169312 311378.0 238.18013 27259.0 239.180115 77999.0 241.194595 98092.0 243.174271 114780.0 243.209198 175936.0 245.190155 291998.0 249.184982 82576.0 253.195068 278262.0 255.17215 23685.0 255.20932 81982.0 257.190918 151585.0 259.205719 70905.0 263.16275 133076.0 265.192841 33245.0 267.208984 158416.0 269.189636 36441.0 269.225433 37774.0 271.205353 1300667.0 273.220184 37376.0 277.17923 1886323.0 281.227295 39692.0 283.203979 113918.0 283.238922 22778.0 285.220642 131719.0 290.211884 34504.0 293.226013 25540.0 295.240967 21430.0 297.218231 24652.0 299.234619 21734.0 304.22644 3145539.0 306.242615 289425.0 311.235657 42364.0 322.236237 138895.0 323.23703 26450.0 327.270081 23520.0 332.221039 119487.0 333.25824 26857.0 343.225647 28449.0 345.239624 77955.0 386.267181 37323.0 389.319641 370833.0 407.33078 731873.0 425.345795 24550.0 449.341949 470818.0 467.35144 12961448.0 495.344604 73914.0 522.392944 149114.0 526.271606 22040.0 567.384644 23511.0 578.779236 72928.0 582.414673 59560432.0 586.077637 76935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108495 PEPMASS=604.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-(morpholin-4-ylcarbonyl)-12-oxopentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)N5CCOCC5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C36H55NO5/c1-23(38)42-28-10-11-34(6)27(31(28,2)3)9-12-36(8)29(34)26(39)21-24-25-22-33(5,30(40)37-17-19-41-20-18-37)14-13-32(25,4)15-16-35(24,36)7/h21,25,27-29H,9-20,22H2,1-8H3 INCHIAUX=LDLFCQGXYDOEPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108495 SCANS=6061 55.327679 3858.0 81.069572 4547.0 83.009506 37009.0 92.373528 5602.0 93.069237 4436.0 95.085587 34709.0 104.280891 4340.0 107.084633 5678.0 109.099861 8634.0 114.053551 6082.0 119.084129 7233.0 121.099747 19254.0 135.116333 6996.0 147.115936 6812.0 149.131958 16040.0 154.695358 4455.0 159.114807 4764.0 161.13176 5392.0 163.146851 4091.0 175.14621 23370.0 177.163498 6663.0 189.16362 43778.0 191.177933 6962.0 199.1465 8014.0 201.162949 8366.0 209.981537 5503.0 217.158661 45995.0 219.172577 9374.0 285.220032 10449.0 303.219849 26205.0 304.224701 18759.0 311.232239 8209.0 389.31781 35866.0 407.330536 111603.0 522.394775 10695.0 544.375427 1327612.0 545.387329 6595.0 585.393616 7133.0 598.047607 4883.0 600.553589 9631.0 604.39679 18795720.0 608.275024 16515.0 622.409729 70666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108496 PEPMASS=442.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[4-(4-chlorophenoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24ClNO5/c1-28-22-14-16(15-23(29-2)24(22)30-3)21(27)12-13-26-18-6-10-20(11-7-18)31-19-8-4-17(25)5-9-19/h4-11,14-15,26H,12-13H2,1-3H3 INCHIAUX=WDCBUZQBEHTVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108496 SCANS=6062 66.752083 3863.0 71.145233 3351.0 92.392433 6271.0 102.316513 4036.0 104.049339 8786.0 105.057373 51309.0 111.044403 3312.0 126.994293 4265.0 137.046906 4208.0 154.062286 59559.0 157.86763 3822.0 169.085938 133836.0 170.070557 5779.0 179.434158 3875.0 193.085587 4768.0 195.064713 60756.0 197.082153 5156.0 210.088318 14793.0 211.096313 513187.0 231.142609 20265.0 232.052078 11593812.0 232.96666 18769.0 273.07843 15761.0 442.140228 631004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108497 PEPMASS=441.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[4-(4-chlorophenoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24ClNO5/c1-28-22-14-16(15-23(29-2)24(22)30-3)21(27)12-13-26-18-6-10-20(11-7-18)31-19-8-4-17(25)5-9-19/h4-11,14-15,26H,12-13H2,1-3H3 INCHIAUX=WDCBUZQBEHTVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108497 SCANS=6063 66.749008 2175.0 66.81765 2301.0 75.461548 2921.0 75.885483 2279.0 82.411186 2378.0 83.80307 2152.0 85.180412 2524.0 104.29361 3424.0 104.301224 3932.0 119.961159 2330.0 130.47551 2590.0 136.230118 2612.0 143.083603 2778.0 149.059921 2906.0 153.054581 24309.0 167.070999 2747.0 168.077621 13895.0 169.085617 4174.0 176.505783 3269.0 183.065353 5112.0 195.065201 140358.0 196.068985 31769.0 197.079758 2774.0 201.651184 2446.0 210.088577 319214.0 219.044632 28982.0 223.096909 3022.0 226.949829 4692.0 228.368347 3229.0 231.044113 10888.0 231.083862 5411.0 232.0522 128148.0 244.052383 3251.0 244.337723 2669.0 245.060364 27665.0 272.04657 3206.0 399.118347 3800.0 422.115784 5161.0 441.132782 808521.0 687.646973 3513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108498 PEPMASS=486.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[4-(4-chlorophenoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24ClNO5/c1-28-22-14-16(15-23(29-2)24(22)30-3)21(27)12-13-26-18-6-10-20(11-7-18)31-19-8-4-17(25)5-9-19/h4-11,14-15,26H,12-13H2,1-3H3 INCHIAUX=WDCBUZQBEHTVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108498 SCANS=6064 52.854252 2172.0 58.684502 2179.0 67.394287 2704.0 72.840919 2458.0 73.963959 3123.0 82.557808 2252.0 82.98642 2184.0 146.96109 2871.0 193.182251 2768.0 218.038116 5518.0 485.974548 4050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108499 PEPMASS=476.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[4-(4-chlorophenoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24ClNO5/c1-28-22-14-16(15-23(29-2)24(22)30-3)21(27)12-13-26-18-6-10-20(11-7-18)31-19-8-4-17(25)5-9-19/h4-11,14-15,26H,12-13H2,1-3H3 INCHIAUX=WDCBUZQBEHTVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108499 SCANS=6065 75.734451 2333.0 84.250092 2741.0 85.364273 2357.0 105.317169 2282.0 136.220047 3195.0 212.192871 3613.0 243.268799 2386.0 352.800232 2400.0 455.977142 4561.0 475.978455 9863.0 476.093536 3908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108500 PEPMASS=285.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-4,7-dimethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-8-14-11(2)16(17(19)20-15(14)9-10)12-4-6-13(18)7-5-12/h3-9H,1-2H3 INCHIAUX=BEXWVDUZDJNLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108500 SCANS=6066 53.37207 3065.0 67.013481 2570.0 67.297043 2710.0 69.338829 2782.0 77.688538 2870.0 80.948051 5533.0 87.527527 3072.0 92.380241 2565.0 98.314598 3354.0 105.069321 4093.0 108.918182 2846.0 117.06958 21027.0 118.658791 3057.0 125.015038 10808.0 129.070038 14366.0 137.015411 49295.0 145.064804 17685.0 149.015076 35886.0 151.030121 3832.0 165.010056 11874.0 178.07814 13051.0 179.085693 12283.0 191.085159 13301.0 192.869629 2726.0 193.101074 65682.0 194.109085 82247.0 201.045807 4929.0 204.091827 4700.0 205.100098 6178.0 206.109009 82302.0 221.09523 22670.0 222.10376 450981.0 226.054596 25517.0 229.077576 186213.0 240.232437 11742.0 242.04895 33173.0 244.59079 3122.0 249.090637 29128.0 257.071228 34581.0 284.055725 12698.0 285.067352 6145908.0 285.288147 21340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108501 PEPMASS=307.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-4,7-dimethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-8-14-11(2)16(17(19)20-15(14)9-10)12-4-6-13(18)7-5-12/h3-9H,1-2H3 INCHIAUX=BEXWVDUZDJNLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108501 SCANS=6067 57.584549 2079.0 67.348473 2095.0 68.813911 2319.0 82.412376 2308.0 90.9767 11742.0 103.331268 2226.0 104.299431 2918.0 133.355728 2489.0 143.157791 2300.0 143.224258 2106.0 157.993805 2502.0 177.520996 2372.0 226.4785 2362.0 245.725281 2349.0 267.934143 2290.0 307.049011 469452.0 307.184235 7105.0 307.223755 3525.0 325.060089 3047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108502 PEPMASS=416.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-car boxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c(F)cccc1Cl INCHI=InChI=1S/C21H15ClFNO5/c1-2-27-20(25)17-15(14-11(22)7-5-8-12(14)23)16-18(29-19(17)24)10-6-3-4-9-13(10)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=BMWPVVXCNDZFQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108502 SCANS=6068 60.811619 2902.0 66.896004 2677.0 68.013283 5622.0 86.023842 56146.0 92.366821 4098.0 114.054993 45436.0 121.028687 13304.0 134.197662 3221.0 156.985031 153257.0 163.038712 60136.0 182.016449 15202.0 207.027832 12036.0 207.995712 6708.0 209.329437 7009.0 212.03447 4897.0 214.049149 35541.0 226.005707 4879.0 240.028748 638708.0 244.661423 2994.0 250.008133 4282.0 258.03949 174160.0 258.070435 6390.0 266.064819 3233.0 267.044708 576848.0 268.052216 3432.0 281.055206 14194.0 286.070587 1346411.0 303.021057 95859.0 323.589539 3021.0 334.051422 12719.0 342.033569 3937.0 350.020813 21121.0 370.027039 533810.0 416.068787 1123066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108503 PEPMASS=438.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-car boxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c(F)cccc1Cl INCHI=InChI=1S/C21H15ClFNO5/c1-2-27-20(25)17-15(14-11(22)7-5-8-12(14)23)16-18(29-19(17)24)10-6-3-4-9-13(10)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=BMWPVVXCNDZFQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108503 SCANS=6069 57.36327 2915.0 60.437119 2666.0 121.443459 2967.0 228.796051 3453.0 237.877487 2914.0 387.276611 2888.0 392.008911 770934.0 410.018951 7019.0 433.036652 51794.0 438.050964 2692155.0 456.060181 20216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108504 PEPMASS=414.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-car boxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c(F)cccc1Cl INCHI=InChI=1S/C21H15ClFNO5/c1-2-27-20(25)17-15(14-11(22)7-5-8-12(14)23)16-18(29-19(17)24)10-6-3-4-9-13(10)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=BMWPVVXCNDZFQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108504 SCANS=6070 58.26897 2365.0 65.998154 502277.0 73.959084 2707.0 84.008881 4196.0 112.040527 1843657.0 117.034576 4586.0 161.024582 453505.0 209.680435 5244.0 209.927826 26486.0 210.018005 2754.0 285.656281 3168.0 330.041412 16330.0 348.007721 5197.0 368.012817 10597.0 378.074524 3852.0 394.048645 267405.0 414.055145 83873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108505 PEPMASS=422.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C19H20BrNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=QGTAUUCNYSAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108505 SCANS=6071 60.53886 2979.0 91.054314 5945.0 100.912354 3618.0 117.713074 2945.0 139.423172 3372.0 157.972336 4071.0 160.075607 90322.0 161.084534 21986.0 188.070465 596175.0 190.087143 5055.0 218.542694 3300.0 219.253204 7185.0 220.096771 12874263.0 220.944519 8512.0 252.233017 3789.0 264.122986 14898.0 266.976013 4124.0 283.297943 4716.0 295.082031 4363.0 310.104767 4925.0 375.010071 5107.0 390.032898 89884.0 422.058228 143713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108506 PEPMASS=420.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C19H20BrNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=QGTAUUCNYSAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108506 SCANS=6072 53.870411 2867.0 55.165359 3195.0 59.00182 2728.0 61.48864 3307.0 64.891876 3319.0 69.069748 2842.0 78.918633 981137.0 92.388573 3227.0 93.62352 3274.0 99.983856 3617.0 132.934479 2679.0 136.224716 4518.0 148.039062 3522.0 160.077286 6188.0 162.055908 4818.0 164.073318 3136.0 167.096603 3797.0 182.21637 3071.0 185.932312 1092016.0 200.95578 301094.0 203.058182 37732.0 203.343445 3379.0 218.082291 458250.0 235.047623 22177.0 293.069153 11185.0 325.097107 5450.0 357.971863 14214.0 388.019592 22722.0 420.045624 3044877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108507 PEPMASS=444.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C19H20BrNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=QGTAUUCNYSAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108507 SCANS=6073 56.261532 3246.0 85.821404 3569.0 100.838631 3585.0 104.279373 3186.0 111.694099 3134.0 123.189529 3162.0 183.91008 3946.0 220.097336 4854.0 353.024506 3918.0 381.069763 3843.0 441.632385 5461.0 444.041229 9244682.0 462.052643 79860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108508 PEPMASS=466.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C19H20BrNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=QGTAUUCNYSAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108508 SCANS=6074 78.918579 19993.0 104.298531 2732.0 118.664597 2844.0 179.639191 2500.0 185.932007 45421.0 218.081879 15629.0 314.586945 2583.0 389.799591 2480.0 420.045227 213808.0 822.962585 2600.0 874.323364 2642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108509 PEPMASS=238.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCN(C)C)cc1OC INCHI=InChI=1S/C13H19NO3/c1-14(2)8-7-11(15)10-5-6-12(16-3)13(9-10)17-4/h5-6,9H,7-8H2,1-4H3 INCHIAUX=HSSNCUJHRGPSFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108509 SCANS=6075 51.453209 7823.0 56.049751 52641.0 57.95129 13272.0 58.06559 26193766.0 58.180191 11141.0 136.20787 10993.0 220.621857 7856.0 238.143295 1216500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108510 PEPMASS=260.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCN(C)C)cc1OC INCHI=InChI=1S/C13H19NO3/c1-14(2)8-7-11(15)10-5-6-12(16-3)13(9-10)17-4/h5-6,9H,7-8H2,1-4H3 INCHIAUX=HSSNCUJHRGPSFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108510 SCANS=6076 79.36657 2009.0 83.333313 2020.0 116.8461 2012.0 136.217316 2191.0 231.901657 2299.0 241.88356 2192.0 254.888199 4607.0 259.894867 2626.0 259.964722 2460.0 260.125366 110591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108511 PEPMASS=418.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-4-oxochromen-3-yl 4-nitrobenzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C23H15NO7/c1-29-17-12-8-14(9-13-17)21-22(20(25)18-4-2-3-5-19(18)30-21)31-23(26)15-6-10-16(11-7-15)24(27)28/h2-13H,1H3 INCHIAUX=QVTSETREFGZLNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108511 SCANS=6077 50.015888 7357.0 54.30711 3333.0 62.194721 3583.0 63.023369 5620.0 64.031143 6432.0 74.652046 4081.0 75.023407 5630.0 76.027122 4891.0 76.03067 27662.0 76.747467 3580.0 92.025787 1183237.0 104.025208 36514.0 120.020576 1433980.0 136.015518 389745.0 136.025009 5857.0 150.018555 10893562.0 168.029221 82980.0 208.402496 9215.0 235.616333 4657.0 268.073792 7312.0 292.880646 4111.0 362.101044 18209.0 403.066193 6965.0 418.091095 8469935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108512 PEPMASS=440.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-4-oxochromen-3-yl 4-nitrobenzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C23H15NO7/c1-29-17-12-8-14(9-13-17)21-22(20(25)18-4-2-3-5-19(18)30-21)31-23(26)15-6-10-16(11-7-15)24(27)28/h2-13H,1H3 INCHIAUX=QVTSETREFGZLNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108512 SCANS=6078 77.987457 2250.0 78.778976 2338.0 82.391632 3707.0 84.971802 2245.0 92.367996 3288.0 110.989647 12098.0 115.776909 2562.0 118.64389 2736.0 125.098244 2346.0 125.363403 2838.0 137.355392 2462.0 150.018585 39093.0 151.667557 2734.0 157.921371 2808.0 163.80896 2594.0 168.964737 365593.0 170.962677 359584.0 193.874725 2876.0 329.167145 2422.0 343.049805 4840.0 359.996948 5533.0 393.079224 17637.0 439.924469 436091.0 440.072906 489697.0 440.408966 13727.0 440.56958 27235.0 481.098053 10823.0 489.406616 2769.0 509.284698 3044.0 731.12384 10743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108513 PEPMASS=194.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-7-hydroxychromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(Cl)c(O)cc2o1 INCHI=InChI=1S/C9H5ClO3/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,11H INCHIAUX=CFVSMUGHMLAHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108513 SCANS=6079 54.655891 2004.0 66.753143 2905.0 70.413116 2462.0 74.537659 2547.0 79.06398 2197.0 92.928993 16308.0 110.775169 2297.0 111.515961 2246.0 123.36676 2087.0 130.992706 63465.0 159.008423 30014.0 166.990799 15689.0 176.895309 14870.0 194.906723 54195.0 194.985535 2069602.0 196.409927 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108514 PEPMASS=197.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-hydroxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(Cl)c(O)cc2o1 INCHI=InChI=1S/C9H5ClO3/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,11H INCHIAUX=CFVSMUGHMLAHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108514 SCANS=6080 58.144081 2599.0 59.342171 2698.0 71.728508 2996.0 89.038681 24125.0 104.291748 2999.0 117.034027 20968.0 118.041328 25888.0 118.661743 3894.0 122.549423 3906.0 122.984131 18369.0 125.015213 82433.0 133.028503 15589.0 134.036224 34932.0 135.04454 2866.0 138.067688 57686.0 139.075012 10851.0 140.04805 3869.0 141.010178 371294.0 153.010147 380707.0 154.062485 66940.0 155.070099 11239.0 155.973984 4880.0 169.004807 53310.0 169.025497 13592.0 169.085953 175791.0 179.069748 5631.0 196.288376 5574.0 197.0 7010964.0 197.715744 5648.0 215.010056 2890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108515 PEPMASS=525.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108515 SCANS=6081 77.839409 184559.0 87.608002 193644.0 92.359177 241544.0 94.041817 1968678.0 99.050751 200891.0 104.049316 194635.0 109.028221 375194.0 117.057579 1744066.0 118.064873 417716.0 118.625999 234334.0 131.333786 229863.0 132.044342 266081.0 149.008499 208298.0 153.069443 468948.0 157.063934 850768.0 161.023697 401901.0 165.06955 375299.0 171.079971 745168.0 174.699112 208448.0 180.081375 199100.0 181.048767 289619.0 181.064651 4523260.0 184.000519 192449.0 184.051971 1623134.0 185.059448 3054305.0 197.059769 1747599.0 198.068954 236231.0 198.090836 421788.0 199.075195 7178127.0 209.058807 2283102.0 210.06691 1191878.0 213.054062 252436.0 216.949753 1165792.0 224.070511 413819.0 225.055923 292014.0 225.077209 2053683.0 226.085876 3229007.0 232.945938 2301985.0 237.054077 1633676.0 245.917236 731259.0 255.064758 415324.0 259.956665 1056073.0 287.928223 1698612.0 311.96463 1616744.0 322.954437 358269.0 324.971558 10568962.0 325.979858 4320674.0 335.961426 364011.0 336.970551 1492288.0 339.958008 2390932.0 351.981537 1535211.0 352.990265 19566490.0 353.973236 227186.0 358.841034 964486.0 372.820282 428602.0 381.969055 16703959.0 386.836639 297776.0 414.83252 813881.0 456.204712 201261.0 466.863281 4678552.0 479.894775 70591632.0 508.873413 5385434.0 525.90033 57482880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108516 PEPMASS=523.886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108516 SCANS=6082 50.872261 76158.0 54.506161 89033.0 59.303089 77053.0 72.008789 4162391.0 84.395348 81497.0 102.033737 74622.0 104.274857 106615.0 125.520737 85675.0 126.905052 55139692.0 185.381989 103597.0 322.958527 592459.0 379.956787 564316.0 395.975647 320375.0 396.981812 339774.0 506.859772 9160154.0 523.886536 37877360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108517 PEPMASS=559.863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108517 SCANS=6083 72.008919 35096.0 72.825943 3115.0 104.2631 4413.0 107.418427 3416.0 118.630493 3786.0 126.905037 428164.0 211.226746 4042.0 232.615341 3516.0 271.472595 3247.0 322.954254 4888.0 506.860168 65416.0 511.980042 3574.0 523.886292 721275.0 548.214417 3583.0 559.859131 6968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108518 PEPMASS=177.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Esculetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(O)c(O)cc2o1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108518 SCANS=6084 56.47794 20753.0 60.853458 19629.0 77.039368 38265.0 81.034317 437193.0 82.390007 29261.0 89.039467 1426878.0 91.707024 22647.0 93.034401 120145.0 95.050591 69623.0 105.034508 3948466.0 107.013817 148143.0 109.029312 98601.0 121.029327 111765.0 123.044731 30403.0 133.029465 13099977.0 135.264847 24134.0 139.039871 32673.0 149.024384 1449067.0 176.406952 48294.0 176.852142 150920.0 177.019302 119446736.0 177.634705 42872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108519 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Esculetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(O)c(O)cc2o1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108519 SCANS=6085 51.815441 3037.0 52.922119 3089.0 55.934738 15873.0 56.942699 27623.0 60.09206 3006.0 61.011051 168741.0 69.649651 3168.0 70.95813 22400.0 71.929642 42469.0 72.933197 4567.0 72.937424 100730.0 74.952957 16040.0 77.00576 16569.0 79.021469 81855.0 80.472328 2974.0 82.383667 4122.0 84.959778 5088.0 86.649803 2765.0 87.906677 3394.0 88.913696 3731.0 88.932037 5078.0 88.968613 20833.0 89.939934 157762.0 90.947723 189026.0 99.83094 3260.0 100.485863 3907.0 100.931793 5295.0 101.003128 7057.0 101.939583 7078.0 102.947777 13286.0 105.916687 17037.0 105.934692 5851.0 105.97094 18165.0 106.924911 3540.0 106.999863 27970.0 107.048561 3770.0 107.500488 12360.0 107.942337 4321.0 107.950203 116032.0 107.997429 37133.0 108.492989 3908.0 108.958 28155.0 108.995483 4587.0 109.028236 4341.0 109.49115 7112.0 109.993736 3814.0 113.963943 3614.0 116.005089 92626.0 116.506554 18860.0 117.002899 104995.0 117.033257 4252.0 118.001404 17583.0 118.925133 30547.0 118.942589 95601.0 118.999268 12428.0 120.940361 7058.0 123.043831 235051.0 123.945267 3849.0 125.010597 3679.0 125.950363 4423.0 125.960747 109546.0 126.008583 4487.0 127.513519 3325.0 128.950653 3913.0 130.487778 3839.0 130.965805 3818.0 133.028244 290001.0 134.920151 6425.0 134.955902 169813.0 135.043762 88644.0 135.927383 3153.0 136.935471 16521.0 136.952866 62777.0 137.999466 17463.0 139.924255 4022.0 147.004715 19871.0 148.975937 5295.0 149.00264 3379.0 149.941956 3643.0 150.950912 319423.0 151.038834 259925.0 151.921783 20144.0 152.966446 122359.0 155.504135 11759.0 155.954041 19126.0 155.974564 17076.0 156.004227 9563.0 158.022141 4656.0 166.945969 16477.0 167.011948 6046.0 167.953415 20927.0 168.96138 105629.0 169.933075 38583.0 175.982712 5168.0 178.025726 11012.0 178.946106 39293.0 179.033676 7081188.0 184.956177 16135.0 185.96524 25899.0 186.933899 6222.0 187.944031 34899.0 191.976822 4027.0 196.956009 35917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108520 PEPMASS=355.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Esculetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(O)c(O)cc2o1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108520 SCANS=6086 53.627918 2061.0 76.794853 2171.0 117.185837 2462.0 143.03479 2411.0 157.950272 2188.0 177.019409 153066.0 181.956909 2358.0 209.84198 4487.0 240.903473 2343.0 268.903046 2367.0 286.911774 8754.0 342.847473 2704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108521 PEPMASS=290.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(2-methyl-3-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-tr ione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(NN=C2C(O)=NC(=O)N=C2O)cccc1[N+](=O)[O-] INCHI=InChI=1S/C11H9N5O5/c1-5-6(3-2-4-7(5)16(20)21)14-15-8-9(17)12-11(19)13-10(8)18/h2-4,14H,1H3,(H2,12,13,17,18,19) INCHIAUX=SQTZIZRZYBUMMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108521 SCANS=6087 65.01487 3281.0 65.998283 116842.0 68.224022 2856.0 84.00914 44274.0 90.035057 2552.0 97.004807 12182.0 102.914413 2658.0 103.320099 2793.0 104.038094 4590.0 104.300301 3387.0 121.029579 6036.0 127.015457 33705.0 136.041992 3174.0 137.994888 6491.0 140.010437 6906.0 141.018372 2609.0 141.382965 3581.0 143.244797 2981.0 144.045975 5762.0 145.030411 9273.0 145.041656 6147.0 145.05336 36631.0 146.037369 38634.0 146.049057 53502.0 151.051407 691739.0 152.035416 18713.0 158.036377 10638.0 158.049225 5538.0 159.032578 7411.0 159.044617 47692.0 160.040451 10632.0 161.035934 45316.0 165.857925 3465.0 171.031586 5560.0 175.051422 263543.0 176.047607 955392.0 177.029999 3821.0 188.035934 4572.0 189.044678 3845.0 192.042816 2924.0 194.058105 4301.0 201.042801 24696.0 203.058167 109470.0 204.041306 54963.0 216.042114 3776.0 217.051102 3732.0 219.041992 3886.0 231.041336 16214.0 232.049225 26334.0 244.035751 13261.0 245.043777 17723.0 247.024063 4499.0 247.047363 229691.0 262.046906 77867.0 290.053467 3832161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108522 PEPMASS=292.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[(2-methyl-3-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-tr ione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(NN=C2C(O)=NC(=O)N=C2O)cccc1[N+](=O)[O-] INCHI=InChI=1S/C11H9N5O5/c1-5-6(3-2-4-7(5)16(20)21)14-15-8-9(17)12-11(19)13-10(8)18/h2-4,14H,1H3,(H2,12,13,17,18,19) INCHIAUX=SQTZIZRZYBUMMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108522 SCANS=6088 56.943439 1913.0 57.428398 2409.0 59.08041 2327.0 60.54171 2444.0 71.420822 2600.0 73.958153 3249.0 80.049843 19461.0 84.959808 4201.0 89.491531 2604.0 92.384483 2376.0 93.051033 4178.0 93.057426 80976.0 107.060387 46019.0 109.354027 2181.0 118.662819 2423.0 121.052147 3773.0 125.046944 17843.0 135.055222 270264.0 148.062912 3192.0 151.050125 55422.0 152.057922 303853.0 201.053345 4490.0 204.039871 5058.0 222.050919 15183.0 246.074615 149021.0 247.045166 9483.0 249.062988 2848.0 250.045624 22767.0 257.506744 3330.0 274.056183 4939.0 292.067139 530737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108523 PEPMASS=319.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-4,7-dimethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)c(-c3ccc(Cl)cc3Cl)c(=O)oc2c1 INCHI=InChI=1S/C17H12Cl2O2/c1-9-3-5-12-10(2)16(17(20)21-15(12)7-9)13-6-4-11(18)8-14(13)19/h3-8H,1-2H3 INCHIAUX=HAUGHISBJWSRRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108523 SCANS=6089 66.743942 2946.0 70.930557 2985.0 82.399651 3248.0 104.288307 3285.0 105.069687 4359.0 105.948051 2726.0 117.06971 11427.0 136.21434 4259.0 145.064224 11513.0 158.976364 11187.0 170.97583 34054.0 181.064163 12025.0 182.976685 29250.0 192.092865 18991.0 193.101349 30094.0 198.970551 3713.0 205.100693 36721.0 212.414276 4043.0 220.08696 3920.0 221.096069 15052.0 225.045395 4772.0 227.06192 71351.0 228.069794 63604.0 236.141586 2753.0 239.062286 6575.0 240.069672 66660.0 255.056183 22736.0 256.064606 214395.0 260.014832 13296.0 263.038574 99290.0 263.675873 2818.0 276.010468 20145.0 283.050751 36849.0 284.060242 2938.0 287.08902 2854.0 291.033905 36824.0 319.028229 3652210.0 319.220764 28433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108524 PEPMASS=341.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-4,7-dimethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)c(-c3ccc(Cl)cc3Cl)c(=O)oc2c1 INCHI=InChI=1S/C17H12Cl2O2/c1-9-3-5-12-10(2)16(17(20)21-15(12)7-9)13-6-4-11(18)8-14(13)19/h3-8H,1-2H3 INCHIAUX=HAUGHISBJWSRRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108524 SCANS=6090 53.353069 2477.0 75.026047 2410.0 101.642181 2778.0 113.769707 2282.0 248.149567 2522.0 341.010132 610118.0 341.244263 4549.0 359.01944 15868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108525 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(5-ethoxy-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran -1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(O)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-4-26-11-5-7-14(21)13(9-11)15(22)10-17-12-6-8-16(24-2)19(25-3)18(12)20(23)27-17/h5-9,17,21H,4,10H2,1-3H3 INCHIAUX=QEIYHZJYLTZCCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108525 SCANS=6091 75.907997 11696.0 81.033684 100566.0 88.331352 10520.0 96.020859 86891.0 103.052567 12045.0 104.522148 11058.0 105.069588 71602.0 108.020554 22752.0 109.028526 411593.0 115.054161 11805.0 118.696831 13799.0 121.208977 13311.0 124.051407 83419.0 133.065231 116280.0 136.016235 22580.0 137.023361 1364721.0 155.070404 52423.0 161.059448 110292.0 163.039307 65580.0 163.075211 41239.0 165.054703 34136980.0 176.046829 48096.0 191.070251 5743552.0 193.0495 1714839.0 213.179214 11117.0 266.058441 13535.0 267.064514 88775.0 270.053406 15425.0 283.095001 16505.0 284.06723 19200.0 285.076721 47450.0 298.083252 14390.0 299.089691 14024.0 309.075836 199445.0 311.054321 18255.0 313.106628 1686875.0 327.085632 129605.0 337.1073 58246.0 355.11731 2522670.0 373.12793 863518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108526 PEPMASS=395.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(5-ethoxy-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran -1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(O)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-4-26-11-5-7-14(21)13(9-11)15(22)10-17-12-6-8-16(24-2)19(25-3)18(12)20(23)27-17/h5-9,17,21H,4,10H2,1-3H3 INCHIAUX=QEIYHZJYLTZCCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108526 SCANS=6092 53.865978 4277.0 73.98307 5358.0 92.412933 6226.0 119.261879 4920.0 124.614319 4665.0 131.244263 4246.0 158.034454 4654.0 187.033966 6277.0 191.069626 5957.0 211.084381 6709.0 215.031097 7800.0 231.063354 10500.0 268.815704 4589.0 276.997711 5693.0 336.331329 5395.0 366.072662 39461.0 380.08905 27127.0 393.083191 5894.0 395.109985 19188582.0 397.150391 6973.0 398.679535 5994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108527 PEPMASS=371.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(5-ethoxy-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran -1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(O)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-4-26-11-5-7-14(21)13(9-11)15(22)10-17-12-6-8-16(24-2)19(25-3)18(12)20(23)27-17/h5-9,17,21H,4,10H2,1-3H3 INCHIAUX=QEIYHZJYLTZCCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108527 SCANS=6093 53.921181 2097.0 54.28368 2655.0 69.741119 2511.0 74.005669 2681.0 92.442207 4170.0 118.065567 2489.0 150.656982 2376.0 157.222366 2393.0 158.078232 3307.0 166.923874 4296.0 167.251907 2404.0 242.270203 2183.0 266.986206 13250.0 283.061096 34667.0 286.993378 4450.0 298.08429 184268.0 304.983917 13132.0 319.900696 2514.0 327.123627 217245.0 330.980682 4275.0 364.564484 2542.0 370.975311 47230.0 371.113159 5672.0 371.245178 3696.0 746.675659 2423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108528 PEPMASS=743.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(5-ethoxy-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran -1-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(O)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-4-26-11-5-7-14(21)13(9-11)15(22)10-17-12-6-8-16(24-2)19(25-3)18(12)20(23)27-17/h5-9,17,21H,4,10H2,1-3H3 INCHIAUX=QEIYHZJYLTZCCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108528 SCANS=6094 60.575649 3096.0 74.00074 2944.0 79.076721 3255.0 79.188652 2831.0 82.449226 4276.0 104.351753 4762.0 118.725388 3571.0 134.756775 3124.0 175.128784 3675.0 184.273895 3416.0 209.14119 17002.0 268.03775 7843.0 283.060852 94785.0 298.084595 444238.0 303.216309 3979.0 327.123779 449385.0 371.113495 456205.0 528.295715 3886.0 716.770813 3296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108529 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-4'-Methoxychalcone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccccc2)c(O)c1 INCHI=InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+ INCHIAUX=GUNGQVJAKLIYDG-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108529 SCANS=6095 72.160828 2597.0 77.472397 3011.0 79.05455 5075.0 91.054314 11902.0 92.371948 3680.0 95.04911 5208.0 103.054161 112865.0 107.049248 23612.0 121.064934 12199.0 125.059181 2792.0 131.049164 774176.0 136.197937 2802.0 149.060013 38636.0 151.038971 923584.0 165.070511 3876.0 169.049454 50887.0 177.054764 80037.0 177.070541 5523.0 178.077805 16834.0 179.085007 3333.0 194.072922 25178.0 195.080185 6130.0 205.065216 21152.0 209.096161 342915.0 212.083694 5012.0 213.089951 9844.0 222.066956 6130.0 223.075592 6742.0 224.081802 3106.0 227.106583 42616.0 237.090515 141020.0 240.077713 145930.0 255.10141 3930720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108530 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-4'-Methoxychalcone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccccc2)c(O)c1 INCHI=InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+ INCHIAUX=GUNGQVJAKLIYDG-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108530 SCANS=6096 52.686192 2337.0 53.537441 2698.0 63.794979 2126.0 66.731033 3231.0 71.085617 2764.0 79.021393 3027.0 82.498947 2354.0 92.362968 2892.0 93.03672 3001.0 103.054329 31056.0 104.164291 2305.0 105.032654 2716.0 107.049217 15845.0 110.98999 6188.0 121.064682 2929.0 125.060051 2760.0 131.049133 390015.0 149.059128 18213.0 151.03894 423863.0 169.049454 26844.0 171.500671 3071.0 177.05481 44549.0 178.077271 3624.0 180.605774 2847.0 193.033585 2893.0 194.00383 3512.0 194.072723 5369.0 205.06488 5855.0 209.096069 191428.0 212.014328 25287.0 213.090668 5028.0 217.585068 2690.0 221.019531 56172.0 223.075836 3588.0 223.521454 14116.0 224.032166 2791.0 227.106445 21636.0 232.52681 11324.0 237.090408 84969.0 237.114975 4525.0 240.077698 86731.0 255.067398 91001.0 255.101227 2292833.0 313.03833 3820.0 328.546112 2705.0 423.036743 3222.0 476.675415 2903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108531 PEPMASS=313.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-4'-Methoxychalcone CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccccc2)c(O)c1 INCHI=InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+ INCHIAUX=GUNGQVJAKLIYDG-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108531 SCANS=6097 59.656181 1980.0 64.75869 2131.0 81.807259 2248.0 82.398743 2997.0 92.381699 2670.0 104.287109 2711.0 109.029747 2763.0 121.029442 14192.0 123.045143 18704.0 127.654297 2258.0 133.029816 17042.0 137.024368 3849.0 153.054047 2438.0 161.060318 23542.0 174.956528 8625.0 187.038986 3074.0 209.935455 2959.0 281.082031 335741.0 312.908844 3793.0 313.10849 156986.0 313.167969 41386.0 313.237671 17471.0 538.111084 2856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108532 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Datiscetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H INCHIAUX=WCNLFPKXBGWWDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108532 SCANS=6098 60.058762 2003.0 70.743507 2425.0 70.954338 2092.0 83.013519 8606.0 84.113998 2162.0 88.666206 2074.0 104.299744 2827.0 107.013977 11164.0 113.179916 2355.0 121.275414 2302.0 125.024559 30530.0 133.029175 18311.0 143.050446 3401.0 151.003647 44447.0 163.003494 4531.0 169.06543 4587.0 171.044983 10317.0 182.148407 2065.0 199.039413 3471.0 213.056183 16545.0 241.050888 3088.0 257.043762 9156.0 267.029297 4741.0 285.040558 358204.0 285.073486 16759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108533 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Datiscetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H INCHIAUX=WCNLFPKXBGWWDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108533 SCANS=6099 58.344429 3272.0 68.543587 3584.0 68.997368 24083.0 92.378403 3719.0 105.033333 7753.0 107.04921 29010.0 109.028526 3510.0 111.007683 195017.0 121.028374 246233.0 121.064537 4056.0 127.038902 4070.0 129.069565 4263.0 133.028412 234469.0 135.043762 7525.0 137.023132 59856.0 141.069778 4522.0 145.06459 27607.0 147.043915 58073.0 151.038925 14143.0 153.018127 313267.0 157.064529 37787.0 161.02298 7573.0 165.018112 323283.0 169.064819 14654.0 171.043594 14885.0 175.039124 12624.0 183.010284 6850.0 183.028687 194378.0 185.059692 20942.0 189.05368 26106.0 194.020569 3366.0 197.059433 54075.0 203.033463 12692.0 203.070068 20672.0 213.054291 379579.0 225.053848 18455.0 231.064789 203629.0 241.049164 491613.0 258.051727 113642.0 259.059296 49537.0 263.904205 7434.0 269.043976 240580.0 285.797333 8218.0 286.047028 4749.0 287.054657 12189864.0 288.319916 9922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108534 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=UWQJWDYDYIJWKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108534 SCANS=6100 56.015259 14739.0 60.04673 16265.0 63.795139 16156.0 66.934486 16741.0 91.018677 19133.0 92.02668 15896.0 92.432793 21936.0 108.021248 24576.0 135.008194 87476.0 143.290939 19190.0 152.061615 28536.0 153.070908 130559.0 165.071823 19509.0 169.06456 42489.0 171.082199 23343.0 180.057602 359391.0 181.06546 239088.0 195.045135 244627.0 196.052917 22099.0 197.06076 491974.0 207.043976 86063.0 208.052826 776782.0 209.060638 525453.0 210.030518 38724.0 223.038559 181573.0 224.047211 201516.0 225.055115 833788.0 236.046295 173859.0 251.996979 89249.0 252.04332 105707.0 253.050247 100243584.0 254.082642 21520.0 254.110001 85905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108535 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=UWQJWDYDYIJWKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108535 SCANS=6101 54.92207 2074.0 62.846481 2188.0 66.773338 2412.0 67.345787 2264.0 69.546341 2391.0 73.670158 2199.0 83.651016 3036.0 104.332291 3142.0 105.033409 10943.0 137.023315 14715.0 149.023178 12286.0 153.573746 1969.0 181.064789 4530.0 199.074799 3902.0 255.064651 2359645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108536 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-dihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=UWQJWDYDYIJWKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108536 SCANS=6102 70.703812 2651.0 74.005318 2454.0 81.314194 2528.0 102.624474 2435.0 253.050476 530761.0 254.053894 13301.0 284.771149 2877.0 375.871124 3108.0 440.711121 2967.0 532.835938 2586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108537 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=santonin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O INCHI=InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 INCHIAUX=XJHDMGJURBVLLE-BOCCBSBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108537 SCANS=6103 50.683941 1950.0 50.713039 1868.0 51.236118 1847.0 53.262661 2239.0 66.756027 2150.0 68.219162 2025.0 90.740334 2122.0 104.30912 2758.0 118.678833 2314.0 135.080078 22107.0 139.161484 2203.0 140.950089 2259.0 145.065155 2268.0 145.101135 37027.0 155.085373 3462.0 158.072266 4351.0 159.080475 4109.0 161.095657 4232.0 172.087997 2407.0 173.095886 569301.0 174.102921 8415.0 191.107437 4639.0 191.142792 4160.0 201.126785 71186.0 219.138519 20564.0 229.046494 2121.0 229.122253 19557.0 229.143951 2228.0 247.059387 2864.0 247.132156 172023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108538 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavanone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccc(O)cc21 INCHI=InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 INCHIAUX=JMSUEPQZGKBECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108538 SCANS=6104 52.008732 3741.0 60.31588 3633.0 63.023499 3485.0 68.997627 4700.0 81.033821 85234.0 83.013077 4590.0 91.054497 14986.0 96.020897 64856.0 103.054367 47060.0 107.049004 40950.0 109.028549 24933.0 111.007912 20677.0 119.048714 32515.0 121.028572 21692.0 127.039642 25140.0 133.768372 4479.0 135.044235 51040.0 136.609161 20731.0 137.023514 13762958.0 137.439957 21700.0 147.044113 123216.0 155.033768 34913.0 159.080856 5619.0 163.039062 1164719.0 169.06485 18975.0 183.080399 4551.0 187.075729 30446.0 197.059708 34327.0 197.079453 5218.0 211.075806 14015.0 212.201187 7587.0 215.070297 643390.0 232.686432 4182.0 239.07016 1395034.0 251.982834 14024.0 257.080658 1477337.0 257.26059 17402.0 274.54834 3761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108539 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavanone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccc(O)cc21 INCHI=InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 INCHIAUX=JMSUEPQZGKBECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108539 SCANS=6105 68.99778 11990.0 69.034241 35733.0 71.013397 11479.0 73.956413 3421.0 79.018509 20419.0 79.65345 2405.0 81.034286 66065.0 85.029266 63683.0 89.448799 2802.0 92.381027 3544.0 93.034477 236525.0 95.007156 4277.0 95.013733 89171.0 97.029213 22253.0 100.307358 3526.0 100.543419 2662.0 107.01368 41435.0 108.021683 248551.0 109.029472 3303539.0 109.328163 3001.0 113.024147 5968.0 117.034653 67421.0 119.050194 544669.0 119.433144 2882.0 123.008774 92964.0 125.024498 57295.0 135.00882 214030.0 137.02446 33372.0 143.070526 3079.0 145.02948 60084.0 149.024231 106949.0 158.951279 4489.0 161.024414 483858.0 186.929031 5729.0 187.135437 3541.0 193.066498 3735.0 196.053223 7008.0 209.060883 32009.0 211.076584 35331.0 213.05571 5138.0 237.055679 73336.0 243.065247 5923.0 253.048782 3337.0 254.907211 12979.0 254.939957 16349.0 255.066406 1290382.0 260.909302 3076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108540 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavanone CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccc(O)cc21 INCHI=InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 INCHIAUX=JMSUEPQZGKBECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108540 SCANS=6106 55.487179 2720.0 56.913979 2844.0 60.155411 2768.0 60.530472 3113.0 84.959846 17033.0 89.740753 2866.0 96.758743 2627.0 137.315659 3199.0 141.069687 3616.0 153.070236 4812.0 155.085373 17524.0 165.069733 31775.0 183.081055 32295.0 211.075333 70731.0 215.104996 3185.0 215.920105 5264.0 221.059921 4313.0 237.053055 3046.0 238.058014 118220.0 238.118637 10960.0 239.070068 8227858.0 240.027344 6980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108541 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavanone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccc(O)cc21 INCHI=InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 INCHIAUX=JMSUEPQZGKBECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108541 SCANS=6107 50.985069 2301.0 66.426857 2453.0 81.034264 2597.0 81.040527 2471.0 93.034813 10778.0 95.013962 2667.0 108.021927 12723.0 109.029556 121845.0 115.638748 2654.0 119.050743 11083.0 135.009369 5744.0 158.000854 2699.0 161.024078 18029.0 196.47377 2858.0 255.066559 279555.0 363.078857 2648.0 393.661102 2571.0 401.622437 2557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108542 PEPMASS=276.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(2-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2ccccc2[N+](=O)[O-])C(O)=N1 INCHI=InChI=1S/C10H7N5O5/c16-8-7(9(17)12-10(18)11-8)14-13-5-3-1-2-4-6(5)15(19)20/h1-4,13H,(H2,11,12,16,17,18) INCHIAUX=FIXGXGBHRCVWST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108542 SCANS=6108 84.008652 3297.0 92.392883 2967.0 104.299042 2382.0 112.985413 9197.0 118.456963 2133.0 132.032288 2917.0 137.035187 87267.0 161.021591 2886.0 161.03566 46227.0 162.018875 13374.0 162.031281 85202.0 179.937286 2475.0 181.897491 3150.0 189.041077 9162.0 207.931183 11218.0 222.32753 2233.0 229.873627 4776.0 233.031631 38603.0 248.030792 5441.0 276.037201 395179.0 300.796448 2381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108543 PEPMASS=272.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(2-methoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C15H13NO4/c1-18-12-5-3-2-4-11(12)16-15(17)10-6-7-13-14(8-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=SWYRUPJFIGXWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108543 SCANS=6109 50.130699 2603.0 53.002899 3204.0 55.018291 2887.0 57.49876 3014.0 60.256451 3229.0 60.540119 3014.0 63.023762 2832.0 65.039177 6429.0 68.997459 14295.0 91.033257 2821.0 95.01284 4080.0 104.286369 3521.0 148.552719 4668.0 149.0233 6744805.0 149.495499 5592.0 165.053787 3380.0 169.004486 6003.0 254.08078 5182.0 254.211685 17134.0 272.09137 440808.0 272.256805 3644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108544 PEPMASS=294.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(2-methoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C15H13NO4/c1-18-12-5-3-2-4-11(12)16-15(17)10-6-7-13-14(8-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=SWYRUPJFIGXWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108544 SCANS=6110 50.467041 2695.0 66.742798 2746.0 82.39901 3508.0 94.287613 2416.0 97.375053 2289.0 104.286598 2578.0 294.073303 2129449.0 296.711853 2548.0 312.083282 10633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108545 PEPMASS=304.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pipemidic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 INCHI=InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) INCHIAUX=JOHZPMXAZQZXHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108545 SCANS=6111 55.15226 2978.0 70.065498 78071.0 75.542328 3743.0 92.367683 3554.0 92.897079 2825.0 112.49353 2910.0 133.275558 3872.0 175.001984 3364.0 176.082123 5039.0 180.888168 7669.0 189.07692 134520.0 190.097412 7490.0 190.872086 4998.0 191.092316 77690.0 208.882584 40859.0 215.055176 5750.0 215.09198 5811.0 217.108185 2968016.0 219.476654 3077.0 226.89325 33641.0 231.35791 3982.0 233.06633 5882.0 243.123627 177279.0 243.867294 4904.0 249.876251 3061.0 252.872925 5531.0 258.134857 3429.0 260.149994 305345.0 261.097748 323291.0 262.856049 4958.0 266.870483 4748.0 280.866455 82344.0 286.128906 69094.0 287.113739 12720.0 299.894165 3032.0 299.933197 3183.0 302.767578 3938.0 304.139801 6902291.0 305.523102 4246.0 470.89978 3323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108546 PEPMASS=352.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-{[imino(nitroamino)methyl]amino}-2-[(4-methylphenyl)carbonylamino]pen tanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C15H21N5O5/c1-10-5-7-11(8-6-10)13(21)18-12(14(22)25-2)4-3-9-17-15(16)19-20(23)24/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H3,16,17,19) INCHIAUX=FZTZGUHMZVISAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108546 SCANS=6112 55.400761 3164.0 56.037281 3936.0 58.065571 13781.0 59.048351 452557.0 60.056129 21237.0 70.065582 241244.0 71.049629 16518.0 72.056084 66495.0 73.063904 768570.0 74.071823 30209.0 80.127937 2831.0 82.394653 3485.0 83.060707 25902.0 84.266457 2928.0 85.063744 15339.0 86.071602 745819.0 87.079399 1485724.0 91.05452 7647.0 99.6754 3598.0 100.087059 1140210.0 103.073753 3353.0 105.053391 94363.0 109.746513 4192.0 112.086983 179847.0 113.058731 5082.0 116.081917 19351.0 119.049263 565700.0 119.069038 1339468.0 127.097923 81041.0 128.070648 370972.0 128.079529 5303.0 130.086304 57959.0 132.883362 3183.0 144.076904 18018.0 154.073425 4514.0 155.081757 7561.0 157.071762 17609.0 157.966049 3394.0 167.331467 2856.0 170.092575 7590.0 171.100281 19677.0 172.108078 325759.0 173.091782 18123.0 187.118851 110762.0 200.113495 2958.0 208.075836 3307.0 233.127762 3320.0 246.113113 18355.0 247.155441 371027.0 248.127609 13988.0 263.163055 4988.0 273.122742 3309.0 274.142548 109794.0 278.137665 3858.0 290.149628 58343.0 291.141998 5166.0 305.163208 7399.0 306.168396 1939615.0 320.135071 78136.0 321.156036 7228.0 322.162903 96704.0 338.158539 131009.0 352.161316 1193748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108547 PEPMASS=350.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 5-{[imino(nitroamino)methyl]amino}-2-[(4-methylphenyl)carbonylamino]pen tanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C15H21N5O5/c1-10-5-7-11(8-6-10)13(21)18-12(14(22)25-2)4-3-9-17-15(16)19-20(23)24/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H3,16,17,19) INCHIAUX=FZTZGUHMZVISAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108547 SCANS=6113 54.47102 2548.0 57.523811 2942.0 61.00396 354238.0 66.034401 4673.0 67.029709 7625.0 85.999458 6732845.0 102.384758 2966.0 103.026138 18148.0 104.309311 3578.0 131.233414 3198.0 134.060806 6433.0 156.081787 5547.0 158.097351 383290.0 160.325012 3819.0 176.071091 4134.0 202.086838 3704.0 208.952942 14890.0 209.775452 3258.0 212.119965 45080.0 228.114227 24983.0 253.925797 3612.0 256.1091 717022.0 274.130646 5764.0 318.120758 501999.0 350.149048 4162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108548 PEPMASS=396.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 5-{[imino(nitroamino)methyl]amino}-2-[(4-methylphenyl)carbonylamino]pen tanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C15H21N5O5/c1-10-5-7-11(8-6-10)13(21)18-12(14(22)25-2)4-3-9-17-15(16)19-20(23)24/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H3,16,17,19) INCHIAUX=FZTZGUHMZVISAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108548 SCANS=6114 61.003849 62146.0 69.899338 2724.0 78.970543 2463.0 85.999443 1522492.0 103.026123 4480.0 118.659103 3243.0 143.643677 2512.0 157.737228 2967.0 158.097549 85084.0 163.311432 2757.0 191.94751 10023.0 212.119553 6405.0 228.114761 5544.0 256.109436 162341.0 259.93222 3163.0 318.12085 880106.0 350.147278 136676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108549 PEPMASS=374.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-{[imino(nitroamino)methyl]amino}-2-[(4-methylphenyl)carbonylamino]pen tanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C15H21N5O5/c1-10-5-7-11(8-6-10)13(21)18-12(14(22)25-2)4-3-9-17-15(16)19-20(23)24/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H3,16,17,19) INCHIAUX=FZTZGUHMZVISAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108549 SCANS=6115 53.472988 3353.0 60.532021 3696.0 81.018623 4922.0 81.03006 4629.0 94.037727 5447.0 96.848053 3512.0 101.50602 3585.0 104.281601 3567.0 108.053223 6003.0 110.021271 314884.0 111.005051 20125.0 119.0494 7799.0 122.06884 1013901.0 124.036682 21018.0 134.032333 4654.0 134.068878 4741.0 135.041336 4579.0 135.052353 7526.0 144.054977 4873.0 149.080078 7989.0 150.05278 6234.0 158.057343 48635.0 162.461716 3654.0 166.058762 115210.0 177.075394 5345.0 180.074142 5546.0 184.073151 96435.0 192.074554 28561.0 194.090179 7652.0 198.088715 5767.0 200.081116 32879.0 203.056519 5278.0 207.110611 3829.0 209.100082 27295.0 228.061905 7732.0 229.07077 1257412.0 242.078476 608204.0 243.08638 39167.0 252.111404 6654.0 255.108734 5806.0 256.093964 355793.0 261.060455 58062.0 269.137054 153512.0 270.109985 87661.0 275.078278 39206.0 279.097595 5856.0 286.127991 6633.0 287.136169 238424.0 287.172455 8016.0 296.126404 7252.0 297.129639 7626.0 311.123657 339837.0 312.131317 1268117.0 313.115601 46975.0 327.142395 109878.0 328.15036 315424.0 330.141846 802106.0 344.144379 6563.0 372.277557 4849.0 374.143127 7872140.0 376.017212 5326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108550 PEPMASS=301.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoro-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C(F)(F)F)c2c1 INCHI=InChI=1S/C14H15F3N2O2/c1-8-10(5-6-18-13(20)14(15,16)17)11-7-9(21-2)3-4-12(11)19-8/h3-4,7,19H,5-6H2,1-2H3,(H,18,20) INCHIAUX=IXHCCEUPNCGRLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108550 SCANS=6116 62.029301 3103.0 73.947983 3166.0 82.194069 3256.0 82.485077 2887.0 92.372253 3636.0 92.380058 3038.0 100.176048 3117.0 104.276894 3453.0 118.648682 3948.0 125.008614 3531.0 128.579575 3108.0 132.081009 5326.0 140.031845 39037.0 143.072784 5003.0 145.088593 7916.0 147.067871 5043.0 147.080856 13038.0 157.088669 56765.0 158.060852 5511.0 158.096085 23393.0 160.076324 16076.0 161.083145 7831.0 162.090942 33918.0 166.83551 3538.0 172.075577 12928.0 173.083405 284950.0 174.090881 30824.0 175.094772 98666.0 182.344833 3999.0 187.100082 4544.0 188.106888 5803066.0 219.092178 6936.0 232.927109 3814.0 272.088562 19206.0 283.104065 5039.0 284.089569 19995.0 301.115417 5193033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108551 PEPMASS=299.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoro-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C(F)(F)F)c2c1 INCHI=InChI=1S/C14H15F3N2O2/c1-8-10(5-6-18-13(20)14(15,16)17)11-7-9(21-2)3-4-12(11)19-8/h3-4,7,19H,5-6H2,1-2H3,(H,18,20) INCHIAUX=IXHCCEUPNCGRLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108551 SCANS=6117 52.4109 2407.0 68.995407 698814.0 82.402412 2846.0 82.796967 2473.0 112.001541 944027.0 118.659073 3414.0 123.552399 2462.0 133.537247 2773.0 138.017426 11149.0 152.778854 2581.0 156.998566 5212.0 174.055801 394701.0 186.055771 50490.0 209.621567 5292.0 229.097977 771316.0 232.984772 6170.0 239.832764 2988.0 254.985748 10398.0 278.987091 13866.0 284.075409 3690.0 298.973694 28831.0 299.064697 325753.0 299.101379 1020482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108552 PEPMASS=300.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoro-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C(F)(F)F)c2c1 INCHI=InChI=1S/C14H15F3N2O2/c1-8-10(5-6-18-13(20)14(15,16)17)11-7-9(21-2)3-4-12(11)19-8/h3-4,7,19H,5-6H2,1-2H3,(H,18,20) INCHIAUX=IXHCCEUPNCGRLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108552 SCANS=6118 75.59597 2550.0 86.613503 2553.0 92.377274 3072.0 104.285156 2832.0 159.067261 13434.0 172.075089 4550.0 174.091293 3472029.0 186.09111 5443.0 187.098587 165567.0 188.106705 3359.0 253.879974 4337.0 276.896667 10761.0 300.106689 365956.0 356.985657 2777.0 518.588318 2749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108553 PEPMASS=345.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoro-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C(F)(F)F)c2c1 INCHI=InChI=1S/C14H15F3N2O2/c1-8-10(5-6-18-13(20)14(15,16)17)11-7-9(21-2)3-4-12(11)19-8/h3-4,7,19H,5-6H2,1-2H3,(H,18,20) INCHIAUX=IXHCCEUPNCGRLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108553 SCANS=6119 51.80381 2067.0 54.607281 2276.0 68.711403 2306.0 68.995308 9680.0 92.380836 4473.0 104.292633 2423.0 112.00174 9728.0 130.992218 4561.0 168.990128 2345.0 185.402542 2777.0 192.988983 2155.0 223.00676 2351.0 229.097702 11321.0 271.92691 2441.0 277.174927 2576.0 280.98288 306186.0 290.599731 2761.0 299.101044 103813.0 300.988525 3016.0 304.982849 32153.0 324.989716 23181.0 344.978882 70528.0 345.067505 2846.0 464.075043 2383.0 517.201111 2492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108554 PEPMASS=366.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C18H15N5O2S/c24-16(19-9-15-20-13-7-3-4-8-14(13)21-15)10-26-18-22-12-6-2-1-5-11(12)17(25)23-18/h1-8H,9-10H2,(H,19,24)(H,20,21)(H,22,23,25) INCHIAUX=FYPLYEPDXWXDRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108554 SCANS=6120 55.41312 3372.0 57.813351 3163.0 62.16951 3429.0 68.421387 3341.0 73.607132 3606.0 78.49472 3407.0 92.367401 3955.0 99.759079 4232.0 100.677948 3604.0 119.060349 44111.0 120.044327 33964.0 131.060318 2208045.0 132.044312 578506.0 132.067947 6527.0 145.075317 4816.0 146.071213 1213510.0 148.086792 4145538.0 150.054855 88520.0 159.055618 19690.0 160.08812 5403.0 162.06575 26897.0 170.071075 160139.0 171.055374 13626.0 174.066025 629130.0 179.027664 6650.0 188.081619 948007.0 191.027145 596341.0 193.042526 40645.0 203.026962 27183.0 213.23703 4264.0 218.037796 86809.0 219.022034 2641961.0 220.053864 143451.0 236.049316 6479.0 247.064468 24089.0 275.093109 6581.0 292.119049 107814.0 331.06311 5153.0 348.090607 476261.0 349.074341 17126.0 366.101349 5823736.0 367.920959 4796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108555 PEPMASS=364.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C18H15N5O2S/c24-16(19-9-15-20-13-7-3-4-8-14(13)21-15)10-26-18-22-12-6-2-1-5-11(12)17(25)23-18/h1-8H,9-10H2,(H,19,24)(H,20,21)(H,22,23,25) INCHIAUX=FYPLYEPDXWXDRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108555 SCANS=6121 57.9753 2634.0 82.394386 3614.0 120.263702 2863.0 145.040451 6378.0 146.072372 236258.0 160.051605 874959.0 161.035919 18958.0 167.964005 3148.0 172.051743 17746.0 177.01265 63531.0 185.386322 3358.0 189.013321 22345.0 191.028503 64374.0 198.652817 3151.0 217.00769 128381.0 234.033768 5785.0 290.105011 2482084.0 297.475281 2965.0 364.087799 1219410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108556 PEPMASS=183.555 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C18H15N5O2S/c24-16(19-9-15-20-13-7-3-4-8-14(13)21-15)10-26-18-22-12-6-2-1-5-11(12)17(25)23-18/h1-8H,9-10H2,(H,19,24)(H,20,21)(H,22,23,25) INCHIAUX=FYPLYEPDXWXDRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108556 SCANS=6122 51.672871 2578.0 52.571301 2394.0 54.966251 2496.0 56.94268 27312.0 72.937447 282292.0 73.937866 12123.0 74.952858 5748.0 88.932259 24627.0 89.939774 18303.0 90.033607 3620.0 90.941353 4624.0 90.947792 110996.0 91.948479 3332.0 99.947853 18591.0 101.949753 131951.0 102.947594 3117.0 104.048958 4419.0 106.94236 23186.0 107.95015 17796.0 108.958122 13498.0 112.955513 5035.0 113.963661 310166.0 114.966057 20315.0 117.95784 3051.0 118.942177 3158.0 119.060204 28434.0 119.96035 57399.0 120.04438 74516.0 122.020981 3400.0 123.080063 11570.0 124.953247 13101.0 125.960823 13401.0 129.959229 2689.0 130.965897 34213.0 131.060318 972824.0 131.974213 117704.0 132.044357 290480.0 132.064224 42470.0 132.976501 4884.0 133.048218 8927.0 137.046875 2997.0 137.970932 47087.0 141.958603 160567.0 142.960251 14569.0 142.974747 3980.0 145.039581 69173.0 146.02359 10978.0 146.071213 126925.0 147.055283 6221.0 147.075592 3431.0 148.086761 317212.0 148.976532 40644.0 149.0896 12066.0 150.042236 5419.0 150.054962 100658.0 150.955673 5392.0 152.561646 2699.0 154.990112 13263.0 155.982224 4314.0 158.047256 58734.0 159.969025 178915.0 160.970947 22501.0 160.986816 36846.0 162.000931 3057.0 163.050125 40755.0 167.064636 4303.0 178.019394 133635.0 178.997345 4997.0 179.027008 27155.0 182.98526 22989.0 183.55452 404700.0 184.05632 47449.0 184.073654 5461.0 185.374588 3249.0 189.08934 11129.0 191.027008 222967.0 192.03093 14908.0 193.042328 5161.0 193.813919 3010.0 218.037369 9764.0 219.022003 634044.0 220.024597 39530.0 220.050858 5659.0 222.047073 4633.0 222.069351 76023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108557 PEPMASS=225.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(2-chloro-5-nitrophenyl)prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+ INCHIAUX=IHTLKLSRRSWIGD-DAFODLJHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108557 SCANS=6123 62.9207 2141.0 76.019096 2120.0 83.908119 1980.0 87.21891 2081.0 90.034607 12467.0 91.018944 42236.0 92.396759 3221.0 118.0299 39590.0 119.013893 94659.0 123.901833 2855.0 132.022461 2149.0 141.912567 4866.0 146.024979 4246.0 150.996262 3862.0 154.990631 93749.0 157.569107 2337.0 164.998322 11121.0 167.99791 15509.0 180.993225 5455.0 182.001587 335570.0 200.011963 4864.0 225.991409 236169.0 226.059433 20426.0 228.994354 2435.0 246.503189 2499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108558 PEPMASS=452.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(2-chloro-5-nitrophenyl)prop-2-enoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+ INCHIAUX=IHTLKLSRRSWIGD-DAFODLJHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108558 SCANS=6124 71.376877 2588.0 74.377357 2203.0 82.419998 2995.0 91.01857 5221.0 101.352707 2205.0 104.312286 2858.0 112.985489 3992.0 118.684486 3255.0 119.013771 15273.0 129.475235 2583.0 136.244034 2917.0 154.990631 13329.0 155.371292 2352.0 182.001678 64989.0 209.218506 5632.0 209.23851 3136.0 211.85228 2926.0 225.991333 616482.0 304.9823 3859.0 363.751587 2600.0 452.978546 5185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108559 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=22395-24-0 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3 INCHIAUX=VSFZYCDPDWSYSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108559 SCANS=6125 59.474701 3636.0 82.381477 3558.0 91.054771 5551.0 94.515381 3231.0 101.829514 3796.0 117.630981 3388.0 118.630058 3432.0 135.0439 5367.0 136.974609 3938.0 151.039001 6558.0 163.075516 4748.0 176.046829 14631.0 189.054733 3261.0 240.078568 4303.0 248.899338 15288.0 248.970932 14241.0 255.066437 5107.0 266.911346 7534.0 266.981934 6874.0 269.080444 352912.0 270.08667 23449.0 281.081177 16183.0 283.059998 86101.0 284.067688 126981.0 295.060181 22392.0 297.075592 1579005.0 298.083252 626741.0 311.091064 4997.0 311.678131 6820.0 313.106781 11866489.0 314.544922 10683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108560 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=22395-24-0 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3 INCHIAUX=VSFZYCDPDWSYSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108560 SCANS=6126 51.758869 2219.0 64.496582 2330.0 65.329483 2262.0 70.797394 2542.0 85.72683 2310.0 118.635902 3576.0 317.207031 4966.0 335.088684 1823125.0 335.218445 654794.0 338.565643 2526.0 353.099274 59608.0 376.115173 81382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108561 PEPMASS=178.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108561 SCANS=6127 52.837761 142395.0 56.01363 206382.0 64.76387 126688.0 66.736702 108187.0 77.039673 125150.0 77.867477 131787.0 92.359177 140682.0 93.034889 190590.0 99.908783 114961.0 102.035133 236402.0 104.261963 106291.0 118.634483 115012.0 121.029373 151559.0 132.045837 288479.0 134.061279 28421666.0 148.040283 197916.0 177.052292 139239.0 178.051117 23634370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108562 PEPMASS=178.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108562 SCANS=6128 52.65847 2271.0 56.013901 3422.0 60.813141 2098.0 62.38903 2017.0 77.039787 2635.0 81.817108 2615.0 93.034554 19301.0 100.191437 1991.0 102.035217 15104.0 108.021729 2533.0 121.02961 10183.0 132.045349 21520.0 134.06134 1274407.0 134.988159 2936.0 136.19487 2614.0 137.229538 2800.0 146.024979 2449.0 148.040344 15386.0 149.957809 3549.0 150.954056 10285.0 160.040741 4133.0 178.051254 975825.0 179.120132 2118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108563 PEPMASS=180.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108563 SCANS=6129 53.03931 541679.0 56.983929 60748.0 62.17757 60374.0 77.039284 93303.0 82.385696 62620.0 95.049492 128447.0 104.269272 81929.0 105.033958 59336816.0 134.060028 95447.0 136.188965 81065.0 162.055374 64938.0 166.671432 65902.0 180.065933 353391.0 197.144058 61966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108564 PEPMASS=180.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108564 SCANS=6130 50.015678 5774.0 51.023651 13507.0 52.291512 2894.0 53.039162 15642.0 61.01112 136743.0 77.038551 30630.0 81.033836 16137.0 95.0494 44982.0 97.007446 4613.0 100.024452 4385.0 101.949783 4347.0 104.024857 2847.0 104.755783 3645.0 105.033562 11282042.0 105.313187 3887.0 118.500687 3323.0 121.188164 2758.0 134.059937 34881.0 135.954498 3511.0 139.000458 38140.0 151.950562 3654.0 156.973694 13681.0 157.011078 642068.0 162.054977 23366.0 174.98494 159667.0 175.055878 3720.0 180.027527 16274.0 180.065384 88404.0 198.00148 12678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108565 PEPMASS=202.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108565 SCANS=6131 54.677639 5904.0 58.015129 5452.0 59.433861 5844.0 76.181061 6071.0 136.179321 9783.0 179.743362 7175.0 198.935684 6807.0 202.047455 313052.0 203.069916 5646.0 224.916336 6509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108566 PEPMASS=202.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108566 SCANS=6132 62.06039 19764.0 63.870251 2228.0 75.033127 2119.0 82.390221 2157.0 84.960007 16760.0 92.368141 3245.0 94.402962 2074.0 102.091377 13645.0 104.275543 3560.0 129.092941 1952.0 136.195923 2118.0 161.012344 4597.0 162.973373 2953.0 178.501328 2822.0 178.957336 3292.0 179.023254 9970.0 180.983948 3122.0 201.993729 9470.0 202.047531 183412.0 202.112885 3593.0 202.180328 66421.0 220.612152 2571.0 252.91864 2929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108567 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108567 SCANS=6133 53.671139 2556.0 55.787891 2179.0 56.140369 2160.0 60.525982 2544.0 66.566643 2411.0 72.886993 2725.0 73.939453 3577.0 82.380569 3248.0 85.43425 2344.0 107.467049 2386.0 109.264381 2385.0 118.634201 3081.0 134.06163 52053.0 140.233734 2784.0 178.051117 460231.0 212.469208 2346.0 356.99823 2879.0 357.075195 4760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108568 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108568 SCANS=6134 58.730869 2558.0 60.605572 2154.0 77.243843 2164.0 91.19635 2238.0 104.273643 2978.0 118.151802 2541.0 118.638977 2415.0 120.975891 2109.0 134.060791 7258.0 140.239151 2330.0 157.952393 2600.0 178.051285 57850.0 274.893951 13765.0 289.88446 2631.0 292.90332 10035.0 310.915192 28802.0 317.679535 2234.0 356.920837 8404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108569 PEPMASS=375.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxymethyl)-4,5,6-trimethoxy-3-hydroisobenzo furan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(COc3ccc4c(c3)OCO4)c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H18O8/c1-21-16-11(7-24-10-4-5-13-14(6-10)27-9-26-13)15-12(8-25-19(15)20)17(22-2)18(16)23-3/h4-6H,7-9H2,1-3H3 INCHIAUX=KOZMMOUBJZDHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108569 SCANS=6135 73.960533 3273.0 107.085487 4021.0 132.499008 3258.0 135.07988 12539.0 149.059952 7162.0 150.03125 11366.0 150.067337 5447.0 151.038818 79176.0 163.038986 24515.0 163.074921 18219.0 176.046677 3579.0 177.054825 12865.0 179.070404 15148.0 192.041931 45294.0 193.049362 357284.0 193.082184 9970.0 204.041611 52368.0 207.028992 29649.0 207.064606 71724.0 221.044571 17371.0 222.051956 1069879.0 225.074875 3916.0 236.134262 3235.0 237.075333 5364359.0 238.078232 13840.0 243.902786 3164.0 255.086288 11423.0 297.135681 4282.0 375.105957 154592.0 379.31311 3796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108570 PEPMASS=397.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxymethyl)-4,5,6-trimethoxy-3-hydroisobenzo furan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(COc3ccc4c(c3)OCO4)c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H18O8/c1-21-16-11(7-24-10-4-5-13-14(6-10)27-9-26-13)15-12(8-25-19(15)20)17(22-2)18(16)23-3/h4-6H,7-9H2,1-3H3 INCHIAUX=KOZMMOUBJZDHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108570 SCANS=6136 53.06567 3082.0 60.124081 2686.0 82.403191 5145.0 85.78405 2773.0 104.293716 3339.0 118.665222 2626.0 130.749588 2848.0 136.487762 2856.0 160.012939 310847.0 201.039322 4122.0 207.455353 3173.0 214.058517 3528.0 229.04689 47095.0 245.041733 53305.0 246.047928 10532.0 260.065033 184271.0 278.07724 3875.0 292.054657 76506.0 301.090881 4292.0 333.243683 3014.0 339.082794 6415.0 397.088745 3724230.0 415.100067 4949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108571 PEPMASS=337.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methyl-2-oxochromen-7-yl 4-(tert-butyl)benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc12 INCHI=InChI=1S/C21H20O4/c1-13-11-19(22)25-18-12-16(9-10-17(13)18)24-20(23)14-5-7-15(8-6-14)21(2,3)4/h5-12H,1-4H3 INCHIAUX=GEEWFZIZCNGMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108571 SCANS=6137 58.581268 2884.0 74.412903 2853.0 91.05439 3984.0 95.800728 2572.0 104.288589 3036.0 105.069908 5758.0 144.211884 2524.0 146.072983 19024.0 161.095993 2179394.0 203.033859 5172.0 218.368637 3176.0 266.98175 3258.0 302.157257 3064.0 337.142883 2516545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108572 PEPMASS=359.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methyl-2-oxochromen-7-yl 4-(tert-butyl)benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc12 INCHI=InChI=1S/C21H20O4/c1-13-11-19(22)25-18-12-16(9-10-17(13)18)24-20(23)14-5-7-15(8-6-14)21(2,3)4/h5-12H,1-4H3 INCHIAUX=GEEWFZIZCNGMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108572 SCANS=6138 52.858139 2442.0 65.393784 2523.0 68.874496 2119.0 70.503387 2395.0 76.282547 2291.0 91.054741 2148.0 92.380348 3210.0 108.629066 2233.0 208.014175 4327.0 218.965607 2659.0 333.167877 2815.0 359.124786 825656.0 377.13562 44046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108573 PEPMASS=335.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methyl-2-oxochromen-7-yl 4-(tert-butyl)benzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc12 INCHI=InChI=1S/C21H20O4/c1-13-11-19(22)25-18-12-16(9-10-17(13)18)24-20(23)14-5-7-15(8-6-14)21(2,3)4/h5-12H,1-4H3 INCHIAUX=GEEWFZIZCNGMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108573 SCANS=6139 66.858047 2546.0 73.966858 2519.0 82.416039 2869.0 92.394386 2710.0 209.49556 2535.0 291.139191 29789.0 314.985596 3514.0 319.099182 8795.0 334.97702 19587.0 335.12915 640380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108574 PEPMASS=347.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)15-7-6-12(19)10-16(15)20/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=VFJAYHOMYNXHIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108574 SCANS=6140 66.814491 3781.0 117.069817 6835.0 130.065018 6905.0 131.085678 3258.0 132.080383 4767.0 143.072983 90284.0 152.425156 3230.0 156.080887 83950.0 157.088043 15861.0 157.583588 4382.0 158.09639 6585614.0 158.612869 3825.0 172.098587 32965.0 172.955353 140291.0 174.952454 273952.0 189.982132 5988.0 215.99765 117020.0 278.894684 4589.0 312.036224 5583.0 330.045654 21448.0 345.277954 3277.0 347.07193 1169985.0 347.153534 31319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108575 PEPMASS=369.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)15-7-6-12(19)10-16(15)20/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=VFJAYHOMYNXHIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108575 SCANS=6141 50.373779 2757.0 50.776371 2534.0 53.234169 2716.0 54.276661 2509.0 104.288673 3008.0 115.256683 2502.0 118.036324 2810.0 136.206467 3475.0 140.693588 3300.0 152.948517 2997.0 158.09639 24317.0 159.099533 2980.0 176.582123 3371.0 211.522949 3962.0 277.022217 3823.0 368.543457 17321.0 369.052887 5838160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108576 PEPMASS=345.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)15-7-6-12(19)10-16(15)20/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=VFJAYHOMYNXHIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108576 SCANS=6142 55.157299 2403.0 56.836189 2289.0 82.413437 3711.0 82.424362 2504.0 105.78273 3300.0 144.961929 74987.0 169.566849 2801.0 187.967743 141370.0 187.986938 5748.0 188.951599 4887.0 199.087753 251391.0 278.988159 3119.0 280.983063 97787.0 304.982544 30432.0 316.986664 4852.0 324.988922 22279.0 344.979736 69904.0 345.056763 1742209.0 374.86676 2702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108577 PEPMASS=391.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)15-7-6-12(19)10-16(15)20/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=VFJAYHOMYNXHIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108577 SCANS=6143 64.349541 2502.0 64.639908 2180.0 73.973351 2239.0 77.563103 2184.0 104.310463 2489.0 107.061523 32658.0 108.064697 10113.0 136.24614 3375.0 150.056168 8176.0 168.990128 3968.0 187.967499 4976.0 192.989075 9857.0 199.088303 4848.0 201.13414 2233.0 204.203247 2910.0 209.405243 11336.0 254.986893 5405.0 266.986389 8696.0 280.98288 3566.0 286.991547 10154.0 304.982941 39697.0 322.887268 3992.0 345.056671 226809.0 350.983887 3293.0 370.973785 27044.0 390.980194 88010.0 391.149536 25931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108578 PEPMASS=189.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peganine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1CCN2Cc3ccccc3N=C12 INCHI=InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2 INCHIAUX=YIICVSCAKJMMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108578 SCANS=6144 50.481911 18224.0 57.03516 21409.0 60.47393 21034.0 60.68026 21457.0 73.943733 22013.0 78.799667 26295.0 92.363586 24253.0 104.27253 31182.0 106.065437 45544.0 118.065033 549870.0 136.188889 25070.0 144.081406 73184.0 154.065231 132214.0 169.075226 43275.0 171.091614 9192981.0 188.094528 30119.0 188.425674 23565.0 189.102081 102381144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108579 PEPMASS=189.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peganine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1CCN2Cc3ccccc3N=C12 INCHI=InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2 INCHIAUX=YIICVSCAKJMMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108579 SCANS=6145 55.159882 15475.0 55.97345 12427.0 60.539371 14259.0 66.745399 14613.0 73.954277 14001.0 74.497223 12211.0 104.286148 19673.0 106.065559 61130.0 118.064941 522009.0 143.072784 27566.0 144.081177 103831.0 154.065094 103760.0 169.075348 60338.0 171.091431 7485007.0 188.093262 30703.0 189.101868 72047848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108580 PEPMASS=211.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peganine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1CCN2Cc3ccccc3N=C12 INCHI=InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2 INCHIAUX=YIICVSCAKJMMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108580 SCANS=6146 52.208099 2149.0 57.740162 1860.0 84.959671 2747.0 93.32119 1954.0 104.286987 2294.0 118.654556 2341.0 205.936035 2692.0 211.060928 3326.0 211.083893 81940.0 228.95282 2263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108581 PEPMASS=436.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C22H26ClNO6/c1-4-29-8-9-30-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=QWKAHPGKRHHXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108581 SCANS=6147 65.915627 3130.0 92.372337 3882.0 101.520653 3181.0 109.087799 3401.0 111.369171 3547.0 122.147957 3139.0 139.187393 3278.0 154.566193 3264.0 160.075745 13459.0 161.084717 7293.0 162.089798 3551.0 180.83905 3188.0 188.070526 119645.0 190.085251 26777.0 206.080994 2409442.0 234.111679 21089.0 239.094254 4858.0 267.057129 4920.0 267.088135 11913.0 268.095306 4101.0 275.033783 4732.0 278.138214 5081998.0 279.333801 3257.0 280.096954 3417.0 282.112091 3565.0 286.062073 5201.0 295.083344 55121.0 296.091797 23539.0 302.056213 31211.0 303.06427 5005.0 310.106812 70666.0 314.057373 52032.0 316.035339 24400.0 330.051758 7938.0 331.059875 139003.0 346.083466 2811790.0 392.807831 3773.0 436.151215 103711.0 448.218475 3999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108582 PEPMASS=434.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C22H26ClNO6/c1-4-29-8-9-30-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=QWKAHPGKRHHXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108582 SCANS=6148 53.953789 2700.0 80.958008 2880.0 96.279869 3124.0 103.92009 3476.0 104.302933 3041.0 118.672508 3440.0 136.229782 3466.0 141.982742 755995.0 146.061142 3088.0 148.040695 6002.0 157.006256 262416.0 157.994186 3289.0 158.061066 17688.0 160.076508 32622.0 162.056503 6092.0 174.05513 6101.0 174.955994 4682.0 186.056274 4309.0 203.058853 59054.0 204.066513 10836.0 235.048279 27054.0 265.075043 3695.0 276.124329 353689.0 293.070892 11748.0 297.901154 14694.0 301.046295 3791.0 302.058136 4404.0 308.090973 3349.0 312.042725 3768.0 314.024139 11616.0 328.038849 12834.0 329.046997 12518.0 344.07019 32822.0 365.888 14457.0 434.137878 2538611.0 437.34848 2999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108583 PEPMASS=458.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C22H26ClNO6/c1-4-29-8-9-30-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=QWKAHPGKRHHXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108583 SCANS=6149 53.02187 3410.0 54.7356 3212.0 55.46769 2887.0 59.44619 3463.0 60.400311 3706.0 68.641068 3945.0 84.427757 2834.0 92.368912 4039.0 104.274857 3500.0 108.430344 3091.0 138.566238 3643.0 149.867966 3162.0 210.375809 6328.0 216.952835 3679.0 235.720062 4137.0 455.592804 6475.0 458.133362 8164316.0 460.691132 6043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108584 PEPMASS=480.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C22H26ClNO6/c1-4-29-8-9-30-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=QWKAHPGKRHHXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108584 SCANS=6150 65.859787 2847.0 92.389343 2668.0 128.679138 2762.0 141.982407 19155.0 193.567581 2977.0 219.955734 2404.0 230.949326 2635.0 232.88028 2230.0 276.124695 12654.0 434.137421 168207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108585 PEPMASS=494.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{4-[(7-methyl-2-oxochromen-4-yl)methy l]piperazinyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(C(F)(F)F)ccc4Cl)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H23ClF3N3O3/c1-15-2-4-18-16(11-23(33)34-21(18)10-15)13-30-6-8-31(9-7-30)14-22(32)29-20-12-17(24(26,27)28)3-5-19(20)25/h2-5,10-12H,6-9,13-14H2,1H3,(H,29,32) INCHIAUX=JHJWCPYUNRSIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108585 SCANS=6151 56.049969 108965.0 58.065609 70152.0 66.742729 4389.0 68.049957 6182.0 70.065491 542140.0 72.044662 15227.0 72.081093 77595.0 78.809799 3949.0 82.052834 49053.0 82.065102 7770.0 83.060654 5898.0 84.068268 18258.0 84.080994 4314.0 85.076233 23746.0 96.068321 15680.0 96.924454 3528.0 97.076073 2781276.0 98.083847 72449.0 99.091713 137060.0 104.435738 4311.0 104.540833 3660.0 111.091583 65859.0 114.364227 4066.0 117.069679 4078.0 136.210846 4368.0 138.852066 3699.0 145.064636 131300.0 147.079956 7768.0 155.500763 3530.0 156.081207 3752.0 159.0802 12913.0 161.059189 17447.0 171.081696 3486.0 173.059341 27482.0 175.075668 28412.0 186.091248 37097.0 187.075714 16511.0 188.107941 4833.0 200.107101 7096.0 208.013824 4822.0 214.086365 69918.0 216.101746 60307.0 226.086578 22029.0 228.10144 99944.0 240.101334 6004.0 243.149994 5342.0 256.120117 24203.0 258.136353 21719.0 266.962708 4526.0 271.143646 1775704.0 287.382019 4200.0 319.066864 7690.0 320.077667 5336.0 466.151031 6674.0 494.144684 7690376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108586 PEPMASS=492.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{4-[(7-methyl-2-oxochromen-4-yl)methy l]piperazinyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(C(F)(F)F)ccc4Cl)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H23ClF3N3O3/c1-15-2-4-18-16(11-23(33)34-21(18)10-15)13-30-6-8-31(9-7-30)14-22(32)29-20-12-17(24(26,27)28)3-5-19(20)25/h2-5,10-12H,6-9,13-14H2,1H3,(H,29,32) INCHIAUX=JHJWCPYUNRSIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108586 SCANS=6152 62.269161 2415.0 71.891068 2343.0 82.412712 2296.0 84.590591 2909.0 84.990646 3415.0 108.337631 2418.0 127.44487 2398.0 136.23381 3440.0 141.207916 2766.0 142.172195 2903.0 198.463409 2874.0 209.112473 9506.0 320.452789 3018.0 329.628418 2949.0 492.130951 642213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108587 PEPMASS=241.157 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EMETINE CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-CKBKHPSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108587 SCANS=6153 55.03083 2910.0 56.049919 12295.0 72.652184 2828.0 79.735542 3117.0 83.085518 5714.0 84.080757 14684.0 92.369507 3795.0 105.069557 16457.0 108.080544 11725.0 110.096268 272433.0 111.099861 4345.0 133.064468 16476.0 134.072021 4651.0 134.095917 3788.0 135.080505 5563.0 136.111908 3033.0 147.079758 6432.0 149.059464 3191.0 150.067322 97060.0 151.074539 14117.0 152.862885 2821.0 159.064789 12812.0 159.08017 10513.0 160.074402 4238.0 160.088181 2869.0 163.074677 13213.0 165.090805 695762.0 166.09436 28831.0 170.465469 2528.0 171.080322 15259.0 173.059799 4870.0 175.075256 39950.0 176.08287 86833.0 177.090469 26614.0 181.046783 67182.0 189.090088 6542.0 190.09874 164432.0 191.104858 18346.0 192.10141 133695.0 193.105652 5899.0 194.117538 31838.0 202.098328 15299.0 203.106064 3491.0 205.109222 22924.0 209.621429 6492.0 216.630051 11769.0 217.134506 5851.0 217.617859 6326.0 217.638962 5403.0 218.117126 10977.0 219.634567 16408.0 220.133896 16798.0 224.626221 18581.0 225.131149 1026919.0 225.632874 151866.0 225.651367 3552.0 226.6427 16165.0 230.129288 6494.0 231.137497 6559.0 232.136444 12871.0 232.642944 1432911.0 233.144653 241114.0 233.164673 3673.0 233.172073 4865.0 233.644928 11047.0 240.138428 3768.0 240.649307 4018.0 241.067505 115653.0 241.09668 5300.0 241.156021 267717.0 241.657883 42218.0 245.153503 3280.0 246.148148 96399.0 247.150162 4746.0 256.133423 6560.0 258.158936 2759.0 260.161865 3630.0 270.148254 10902.0 272.164825 3953.0 274.17926 97896.0 275.183807 5755.0 284.16272 11515.0 285.170013 46487.0 286.176025 4630.0 300.195892 46583.0 317.221802 33428.0 318.225891 3323.0 403.871246 2740.0 420.026459 2988.0 436.246338 6042.0 450.262512 16265.0 451.266113 5026.0 452.278442 207632.0 453.281708 31741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108588 PEPMASS=481.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EMETINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-CKBKHPSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108588 SCANS=6154 57.470451 3065.0 57.971119 2859.0 59.392448 2804.0 60.532799 3344.0 66.677513 2700.0 67.304031 2801.0 73.07254 3230.0 73.947311 3709.0 84.080612 4245.0 104.27787 3008.0 136.200363 3959.0 147.06778 7051.0 150.067108 3344.0 151.075073 15648.0 160.08844 6725.0 161.083542 5764.0 162.091385 24228.0 164.083176 4719.0 165.090775 118138.0 176.083374 12588.0 177.09111 73387.0 179.09166 4493.0 179.106689 59493.0 189.090622 7094.0 189.602402 2968.0 190.085052 4441.0 191.107529 45623.0 192.1017 85392.0 193.122299 6494.0 194.117477 121683.0 201.090881 6660.0 203.106064 17336.0 204.100449 5417.0 205.10907 21313.0 206.117081 36904.0 215.254852 3487.0 217.121796 4487.0 218.116226 4554.0 220.133179 30536.0 226.133728 3235.0 230.118286 7764.0 244.133011 20571.0 246.148331 478328.0 256.135223 3033.0 257.153473 16720.0 258.149689 19001.0 270.147095 4688.0 272.163605 70409.0 274.179504 243767.0 275.001984 3052.0 286.181458 26077.0 288.194885 7304.0 300.195526 22096.0 401.744232 3309.0 434.228516 5354.0 436.246277 30136.0 448.247498 21390.0 451.257721 4990.0 462.261475 5455.0 464.278534 142643.0 465.272522 16513.0 479.287384 23503.0 481.305237 4649191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108589 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[5-(2-methylpropyl)-4-oxo(1,3-dioxan-5-yl)]benzamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1(N=C(O)c2ccccc2)COCOC1=O INCHI=InChI=1S/C15H19NO4/c1-11(2)8-15(9-19-10-20-14(15)18)16-13(17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17) INCHIAUX=ZJPYVGCXULFGJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108589 SCANS=6155 50.927422 2382.0 51.023621 3194.0 53.039089 31224.0 68.830994 2824.0 69.070122 13419.0 72.044746 300114.0 73.028648 3224.0 77.038933 11130.0 78.071571 2868.0 79.054787 2987.0 81.033638 3910.0 81.070023 22375.0 83.085533 4848.0 95.049316 10824.0 97.064621 18379.0 98.096481 30580.0 99.080597 3438.0 100.039307 53944.0 100.112061 32050.0 101.223137 2906.0 101.936028 2781.0 104.049606 5891.0 104.294273 3324.0 104.456917 2405.0 104.755928 2745.0 105.03347 3396509.0 110.096283 26308.0 112.1119 56136.0 118.049294 4500.0 122.059967 226242.0 127.075394 4561.0 128.106888 596518.0 129.09082 166675.0 132.335709 2899.0 138.090469 3207.0 146.060257 3947.0 156.101807 120563.0 169.544373 2875.0 176.070633 3623.0 202.101044 6191.0 202.122345 157146.0 204.064987 11975.0 213.921799 5304.0 220.132828 115828.0 222.075806 430376.0 231.932602 2907.0 232.132935 90508.0 248.127777 190672.0 249.112442 11169.0 250.143234 107089.0 260.12735 17691.0 275.828247 3197.0 278.138184 401218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108590 PEPMASS=300.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[5-(2-methylpropyl)-4-oxo(1,3-dioxan-5-yl)]benzamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1(N=C(O)c2ccccc2)COCOC1=O INCHI=InChI=1S/C15H19NO4/c1-11(2)8-15(9-19-10-20-14(15)18)16-13(17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17) INCHIAUX=ZJPYVGCXULFGJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108590 SCANS=6156 64.015846 5626.0 65.144112 2884.0 66.753326 3314.0 80.769829 3044.0 82.411072 3510.0 105.033539 3585.0 126.031082 5530.0 128.106689 12424.0 138.957687 2575.0 144.100555 2915.0 145.025803 212669.0 148.073349 3548.0 148.583893 2788.0 150.089035 13471.0 156.041351 11797.0 167.068039 26711.0 177.124084 2896.0 209.374298 2740.0 210.446243 4505.0 211.281311 3115.0 226.119095 5564.0 240.098526 64576.0 256.130157 13425.0 270.109558 244902.0 272.124908 53773.0 276.333649 3007.0 298.768982 6154.0 299.630829 10474.0 300.120117 6309086.0 301.481873 4720.0 318.13092 24431.0 322.773132 3070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108591 PEPMASS=276.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[5-(2-methylpropyl)-4-oxo(1,3-dioxan-5-yl)]benzamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1(N=C(O)c2ccccc2)COCOC1=O INCHI=InChI=1S/C15H19NO4/c1-11(2)8-15(9-19-10-20-14(15)18)16-13(17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17) INCHIAUX=ZJPYVGCXULFGJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108591 SCANS=6157 56.19418 2382.0 57.14658 2194.0 82.411034 2423.0 104.303383 2303.0 119.419289 2363.0 128.594101 2211.0 163.70639 2322.0 181.8965 2181.0 185.42308 2522.0 199.12825 2064.0 200.495743 1869.0 202.124161 2380.0 216.102829 72415.0 229.873611 2764.0 255.988953 3204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108592 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-PHENYLALANINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) INCHIAUX=COLNVLDHVKWLRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108592 SCANS=6158 51.023479 22227.0 60.537079 24145.0 77.039146 105655.0 77.117798 23168.0 79.054398 220673.0 91.053612 211322.0 93.069977 433175.0 103.054153 2957189.0 107.049057 2053288.0 107.055763 45490.0 118.065109 30455.0 119.741386 72451.0 120.080719 116617024.0 120.421349 92211.0 121.064484 38710.0 131.049072 4324386.0 148.075439 42539.0 149.05957 1769986.0 166.086121 5606740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108593 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-PHENYLALANINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) INCHIAUX=COLNVLDHVKWLRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108593 SCANS=6159 61.011002 4403.0 62.01902 4632.0 72.271439 2475.0 77.039017 3231.0 79.021492 5808.0 79.05442 6813.0 84.959923 25988.0 87.906647 3711.0 87.956093 13360.0 90.9478 3347.0 91.054466 6685.0 93.069962 18281.0 103.054176 151583.0 104.244987 2923.0 105.326874 3017.0 107.049118 113498.0 114.985909 6097.0 120.080833 7053313.0 121.065323 3368.0 123.990829 3033.0 131.049225 274769.0 132.923584 2974.0 136.159698 3287.0 138.012833 15097.0 142.966537 21060.0 149.059692 120390.0 156.022949 4120.0 166.00766 24017.0 166.086288 336253.0 172.093384 2836.0 212.676514 2818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108594 PEPMASS=188.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-PHENYLALANINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) INCHIAUX=COLNVLDHVKWLRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108594 SCANS=6160 56.9426 2126.0 63.444721 1984.0 66.742111 1758.0 66.746078 2722.0 78.197563 2324.0 82.400391 2875.0 88.021561 2918.0 92.380966 2609.0 113.135246 1858.0 143.453278 2759.0 146.449112 2243.0 167.055267 7862.0 188.034073 11265.0 188.067963 84833.0 188.127945 3497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108595 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-PHENYLALANINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) INCHIAUX=COLNVLDHVKWLRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108595 SCANS=6161 51.04406 2026.0 59.760441 1968.0 62.074059 1964.0 70.411552 2179.0 72.008743 240726.0 87.925003 11099.0 92.384354 2778.0 103.055267 2419.0 103.920174 23528.0 115.920357 2726.0 116.928391 14804.0 119.05011 21015.0 123.946762 2689.0 134.894592 10821.0 136.932251 2321.0 147.045151 815530.0 153.959366 2129.0 164.071747 640482.0 164.895264 10132.0 167.411743 2338.0 173.123459 2201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108596 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-PHENYLALANINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) INCHIAUX=COLNVLDHVKWLRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108596 SCANS=6162 61.987808 4292.0 63.378521 1861.0 72.008781 36075.0 82.452133 2024.0 83.973053 2053.0 87.924973 2212.0 92.359833 2349.0 96.960327 3086.0 98.486557 2225.0 103.920486 5135.0 104.265717 2574.0 118.631622 2230.0 119.050903 3029.0 134.674942 2265.0 136.932556 13986.0 147.045242 136052.0 164.071823 85019.0 164.896133 2255.0 181.897217 2888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108597 PEPMASS=365.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(5,6,7,8,9-pentahydro-4aH-carbazol-3-ylmethyl)carboxam ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1 INCHI=InChI=1S/C22H24N2O3/c1-26-16-10-15(11-17(12-16)27-2)22(25)23-13-14-7-8-21-19(9-14)18-5-3-4-6-20(18)24-21/h7-12,24H,3-6,13H2,1-2H3,(H,23,25) INCHIAUX=XOZBTZNDHNCLEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108597 SCANS=6163 82.405708 3413.0 84.959824 3596.0 99.043877 19282.0 100.047157 5977.0 104.296303 4180.0 125.060219 5194.0 138.067184 4566.0 139.069916 5778.0 151.075455 87863.0 155.070084 8853.0 156.08046 68211.0 165.054718 147422.0 166.062149 18937.0 167.065399 8750.0 169.087906 6535.0 170.096237 17224.0 172.111862 136421.0 182.096741 16359.0 183.104218 15214.0 183.450043 4199.0 183.467178 18199.0 184.112091 17458214.0 184.760223 17342.0 194.081863 37338.0 199.123383 18755.0 200.124527 29330.0 365.184021 444529.0 365.227325 25710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108598 PEPMASS=387.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(5,6,7,8,9-pentahydro-4aH-carbazol-3-ylmethyl)carboxam ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1 INCHI=InChI=1S/C22H24N2O3/c1-26-16-10-15(11-17(12-16)27-2)22(25)23-13-14-7-8-21-19(9-14)18-5-3-4-6-20(18)24-21/h7-12,24H,3-6,13H2,1-2H3,(H,23,25) INCHIAUX=XOZBTZNDHNCLEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108598 SCANS=6164 51.495621 3124.0 56.965191 4176.0 82.397003 3221.0 87.900963 3004.0 96.016953 2975.0 104.287979 3777.0 115.297958 2805.0 118.650871 4236.0 119.085579 15341.0 135.08075 3497.0 136.210373 4321.0 160.10466 3003.0 160.927765 2916.0 172.13385 3452.0 184.111832 32121.0 185.012863 3292.0 190.041901 16210.0 204.062927 17596.0 206.093842 24259.0 227.080734 3692.0 232.051529 12923.0 233.048187 19309.0 236.089508 3551.0 241.054642 4852.0 279.089233 12160.0 299.087463 27565.0 299.588287 12634.0 300.088257 4004.0 319.602753 4669.0 331.129364 14011.0 331.383392 3108.0 360.19281 3574.0 366.123901 19546.0 366.625427 20568.0 367.122559 5159.0 372.144287 14250.0 387.167877 7281185.0 405.178253 6214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108599 PEPMASS=409.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(5,6,7,8,9-pentahydro-4aH-carbazol-3-ylmethyl)carboxam ide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1 INCHI=InChI=1S/C22H24N2O3/c1-26-16-10-15(11-17(12-16)27-2)22(25)23-13-14-7-8-21-19(9-14)18-5-3-4-6-20(18)24-21/h7-12,24H,3-6,13H2,1-2H3,(H,23,25) INCHIAUX=XOZBTZNDHNCLEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108599 SCANS=6165 61.409229 2598.0 64.378998 2224.0 73.20858 2571.0 90.845818 2402.0 92.394524 2448.0 92.401413 2298.0 93.333328 2496.0 97.484467 2527.0 118.68045 2342.0 130.117126 2406.0 136.243256 2420.0 143.826996 2642.0 168.989212 3302.0 180.066666 18683.0 192.990753 2945.0 203.926025 2661.0 282.980743 3985.0 304.983521 48789.0 324.990326 26166.0 342.977905 14054.0 363.172272 25964.0 368.9776 5554.0 388.98172 11682.0 408.975983 54666.0 409.1409 48613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108600 PEPMASS=431.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-chloro-4-fluorophenyl)methyl]piperazinyl}methyl)-6-ethoxychromen-2-o ne CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4Cl)CC3)c2c1 INCHI=InChI=1S/C23H24ClFN2O3/c1-2-29-19-5-6-22-20(13-19)17(11-23(28)30-22)15-27-9-7-26(8-10-27)14-16-3-4-18(25)12-21(16)24/h3-6,11-13H,2,7-10,14-15H2,1H3 INCHIAUX=RWGICQVVLVXCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108600 SCANS=6166 56.04998 38156.0 57.05788 5790.0 57.58041 5880.0 57.583401 5235.0 58.065552 6239.0 67.272621 3759.0 70.065536 9653.0 71.060852 7988.0 72.908897 3547.0 82.398216 5891.0 83.060677 931888.0 84.068459 322515.0 84.140747 4708.0 85.076317 123045.0 86.084007 20738.0 87.091766 9481.0 92.864754 3604.0 97.076134 341257.0 98.083763 10351.0 99.091713 32493.0 104.282051 3741.0 107.029137 10843.0 136.211365 5245.0 143.005905 9030306.0 147.043945 7921.0 168.057617 26821.0 175.039566 4906.0 175.076248 68772.0 176.047348 5992.0 184.0327 21394.0 186.048065 187451.0 191.098343 7860.0 193.112717 129150.0 198.047668 5784.0 200.109039 5500.0 202.062271 20488.0 203.070084 20057.0 204.079453 46464.0 205.086716 4609.0 207.068176 28411.0 208.075699 21378.0 210.091141 7971.0 217.086548 6303.0 218.118851 10719.0 225.06041 10154.0 226.066879 10167.0 227.075134 47713.0 228.082413 6953.0 230.080872 6105.0 232.097672 19798.0 233.105835 51384.0 242.07872 5026.0 244.096268 66615.0 245.104706 24731.0 246.112213 360263.0 258.112244 23513.0 259.142944 8838.0 260.15097 10346.0 261.049072 6547.0 270.11203 17222.0 273.122345 15773.0 285.121582 9875.0 287.101959 9228.0 287.138794 329675.0 288.146362 347512.0 317.0737 23753.0 345.068939 10905.0 398.623474 5188.0 402.117645 6721.0 411.146057 83760.0 415.11554 6131.0 428.807129 4955.0 431.152985 16758058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108601 PEPMASS=453.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-chloro-4-fluorophenyl)methyl]piperazinyl}methyl)-6-ethoxychromen-2-o ne CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4Cl)CC3)c2c1 INCHI=InChI=1S/C23H24ClFN2O3/c1-2-29-19-5-6-22-20(13-19)17(11-23(28)30-22)15-27-9-7-26(8-10-27)14-16-3-4-18(25)12-21(16)24/h3-6,11-13H,2,7-10,14-15H2,1H3 INCHIAUX=RWGICQVVLVXCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108601 SCANS=6167 73.541313 2494.0 92.379921 3538.0 101.928436 2813.0 108.975647 2574.0 111.09993 2470.0 136.207977 3192.0 435.939636 3154.0 449.604218 2683.0 453.134521 268837.0 471.143707 5156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108602 PEPMASS=251.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3aR)-(+)-Sclareolide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12 INCHI=InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11?,12?,15-,16?/m0/s1 INCHIAUX=IMKJGXCIJJXALX-WYDTTWCOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108602 SCANS=6168 55.05492 12079.0 57.070438 25079.0 58.738781 2595.0 59.049419 2736.0 60.525711 2431.0 60.529301 2909.0 65.109932 2986.0 65.187134 2425.0 66.534111 2431.0 67.054604 25575.0 69.070221 51072.0 70.675636 3029.0 71.085861 5388.0 73.944733 3425.0 79.054604 4138.0 81.070129 125385.0 82.387558 3090.0 83.085739 57519.0 85.065163 4885.0 85.101463 18567.0 91.054604 3233.0 93.069969 35997.0 95.085564 278372.0 97.064949 11020.0 97.101089 61383.0 98.98452 21715.0 101.059669 3439.0 104.273468 4007.0 105.069939 3953.0 107.085419 84983.0 109.064972 3689.0 109.101151 302973.0 111.080299 5646.0 111.116898 15658.0 119.085381 49615.0 119.183273 2668.0 121.064293 6346.0 121.101089 121511.0 121.110367 5670.0 123.080269 15107.0 123.116699 128157.0 125.05983 3371.0 125.096542 5757.0 125.132248 15251.0 127.074677 19188.0 133.101242 19002.0 133.853958 2654.0 133.970444 3207.0 135.080063 6413.0 135.116714 114636.0 137.095917 16825.0 137.132431 154757.0 137.144287 6429.0 139.075378 43934.0 141.091049 24039.0 145.101196 14737.0 147.116364 5939.0 149.096405 10728.0 149.132477 45267.0 151.111725 16502.0 151.148102 5886.0 153.090698 59473.0 155.106522 51317.0 159.116348 46570.0 161.132233 3808.0 163.111481 23899.0 163.147186 5229.0 167.106567 55784.0 169.122162 25953.0 173.132217 27812.0 175.148102 36903.0 177.12709 33059.0 181.105362 4971.0 181.122223 65306.0 189.163651 122970.0 191.17923 2145286.0 195.137726 81562.0 205.195084 15144.0 211.919281 3578.0 212.482162 3044.0 215.179214 233881.0 228.031464 4221.0 233.189682 747281.0 251.200256 1293475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108603 PEPMASS=233.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3aR)-(+)-Sclareolide CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12 INCHI=InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11?,12?,15-,16?/m0/s1 INCHIAUX=IMKJGXCIJJXALX-WYDTTWCOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108603 SCANS=6169 55.054668 2490.0 55.293449 2987.0 55.933571 2612.0 56.96542 5944.0 57.070332 26870.0 58.002331 2718.0 59.5541 2578.0 67.054703 14094.0 69.034027 11135.0 69.070213 36717.0 79.054466 3315.0 81.070053 52353.0 82.396782 3048.0 82.967934 2299.0 83.049202 4102.0 83.085617 22840.0 85.065109 5133.0 88.805733 2326.0 91.054283 3012.0 93.069977 34616.0 94.017448 2843.0 95.085564 239883.0 97.064842 18711.0 97.101288 5994.0 104.372833 2642.0 105.06974 41830.0 107.085403 96537.0 109.064934 15950.0 109.101097 190507.0 110.942482 2548.0 111.080406 56467.0 117.069733 3903.0 119.085457 275902.0 121.064796 70518.0 121.101082 122358.0 121.108521 4065.0 121.635353 3018.0 123.080276 29719.0 123.1166 56860.0 125.095886 22806.0 131.085083 26744.0 133.101089 82970.0 135.080002 11938.0 135.116653 78876.0 136.208466 3169.0 137.096008 28917.0 137.132462 10533.0 139.111908 5218.0 145.101151 105123.0 147.11676 47498.0 149.096039 14529.0 149.132385 86268.0 151.111664 13108.0 159.116776 267060.0 161.132248 61004.0 163.111618 46679.0 163.148117 27809.0 164.118896 3835.0 165.127319 13159.0 173.132324 151095.0 173.1492 5475.0 175.147964 151422.0 177.127182 108686.0 187.027344 10258.0 187.147964 43472.0 189.163559 438201.0 191.142944 159215.0 191.179031 175397.0 191.198929 5440.0 205.158417 3237.0 205.195038 25357.0 215.179245 843375.0 217.158325 3153.0 233.189713 1818399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108604 PEPMASS=355.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(indol-3-ylcarbonylamino)-4,5-dimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)cc1N=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H18N2O5/c1-24-16-8-12(19(23)26-3)15(9-17(16)25-2)21-18(22)13-10-20-14-7-5-4-6-11(13)14/h4-10,20H,1-3H3,(H,21,22) INCHIAUX=HMIYYBDQYHLTOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108604 SCANS=6170 54.297531 3048.0 60.082939 2608.0 64.707832 2852.0 66.743027 3521.0 89.038651 3805.0 92.377243 3341.0 95.601402 2686.0 116.049667 10882.0 127.36264 3111.0 136.207626 3747.0 143.597214 3197.0 144.044327 4173885.0 144.493439 4971.0 180.065521 33751.0 196.060028 2712.0 206.044571 6457.0 211.08374 5682.0 212.090149 26596.0 223.959244 3030.0 308.901062 14632.0 323.101776 72719.0 331.915863 13610.0 355.128296 69365.0 355.243958 34299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108605 PEPMASS=353.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-(indol-3-ylcarbonylamino)-4,5-dimethoxybenzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)cc1N=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H18N2O5/c1-24-16-8-12(19(23)26-3)15(9-17(16)25-2)21-18(22)13-10-20-14-7-5-4-6-11(13)14/h4-10,20H,1-3H3,(H,21,22) INCHIAUX=HMIYYBDQYHLTOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108605 SCANS=6171 82.415787 3826.0 90.607552 3507.0 94.091537 3669.0 111.349777 3147.0 116.050598 998658.0 118.683937 3884.0 136.039963 39426.0 138.17485 3796.0 141.046524 6159.0 142.787613 3732.0 146.938766 5771.0 165.006912 4576.0 180.030243 615866.0 190.928802 6580.0 195.053802 4304198.0 209.945984 5708.0 210.077255 809314.0 216.944489 6510.0 262.857819 3871.0 266.986847 22715.0 280.864899 4481.0 291.043396 6716.0 295.607941 4276.0 304.985016 3653.0 306.064789 21193.0 321.088623 34202.0 332.977631 40792.0 338.090912 156618.0 353.114655 8020513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108606 PEPMASS=377.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(indol-3-ylcarbonylamino)-4,5-dimethoxybenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)cc1N=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H18N2O5/c1-24-16-8-12(19(23)26-3)15(9-17(16)25-2)21-18(22)13-10-20-14-7-5-4-6-11(13)14/h4-10,20H,1-3H3,(H,21,22) INCHIAUX=HMIYYBDQYHLTOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108606 SCANS=6172 55.524689 2715.0 81.792267 2515.0 82.408386 3699.0 109.264183 2808.0 157.992126 3603.0 186.653152 2504.0 217.051239 3892.0 362.088165 10965.0 377.110413 3746926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108607 PEPMASS=389.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-(indol-3-ylcarbonylamino)-4,5-dimethoxybenzoate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)cc1N=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H18N2O5/c1-24-16-8-12(19(23)26-3)15(9-17(16)25-2)21-18(22)13-10-20-14-7-5-4-6-11(13)14/h4-10,20H,1-3H3,(H,21,22) INCHIAUX=HMIYYBDQYHLTOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108607 SCANS=6173 70.699203 2391.0 79.70417 2296.0 82.412613 2526.0 85.692337 2286.0 87.811859 2300.0 104.306 2486.0 116.05085 4696.0 116.990242 2350.0 120.405327 2197.0 136.229797 2892.0 170.690231 2345.0 174.95665 4067.0 195.053619 22096.0 210.077316 12608.0 282.980377 4907.0 304.983276 50937.0 324.98822 18608.0 328.981476 4306.0 330.403656 2372.0 348.97699 11520.0 353.114136 138611.0 368.981293 14019.0 371.699188 2398.0 388.986176 29703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108608 PEPMASS=282.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-Methyladenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108608 SCANS=6174 55.018471 164094.0 56.385979 169944.0 57.034241 657549.0 65.731651 145759.0 69.034187 235124.0 73.029022 269250.0 85.02903 347767.0 90.026161 136274.0 92.358871 231371.0 95.774139 149670.0 96.403389 141617.0 97.028481 209707.0 112.697441 128841.0 114.624046 158755.0 115.039307 269577.0 133.049683 731524.0 133.475739 156222.0 136.183395 182178.0 150.077484 142013600.0 153.351364 151626.0 162.799652 156917.0 282.119354 59552576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108609 PEPMASS=304.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-Methyladenosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108609 SCANS=6175 51.303101 3282.0 54.637871 4374.0 62.55415 4778.0 72.455551 4167.0 80.289978 4404.0 114.793259 4183.0 124.183891 4306.0 137.992294 4051.0 172.059326 9083.0 190.872238 5104.0 208.883057 20963.0 226.89296 24039.0 254.049744 3934.0 280.866852 65306.0 298.876465 4747.0 304.101227 3216044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108610 PEPMASS=316.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-Methyladenosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108610 SCANS=6176 98.836502 2283.0 104.284767 3609.0 148.062714 5160.0 185.391693 3067.0 220.624619 2347.0 241.948227 2408.0 276.591827 2485.0 316.081299 32558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108611 PEPMASS=280.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-Methyladenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108611 SCANS=6177 50.251621 2424.0 92.381622 2945.0 104.288193 3057.0 105.515663 2348.0 133.039276 27145.0 136.215088 4234.0 148.062897 2097004.0 158.171219 2751.0 166.176407 3081.0 279.856567 9829.0 280.104889 151674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108612 PEPMASS=148.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Methyloxindole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(O)=Nc2ccccc21 INCHI=InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) INCHIAUX=BBZCPUCZKLTAJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108612 SCANS=6178 66.726723 131172.0 79.054604 329147.0 83.502151 126020.0 102.514473 123832.0 103.054573 2562708.0 105.033913 2397242.0 107.134148 113583.0 118.065163 207196.0 118.618927 140612.0 120.081009 6619251.0 130.065308 10792051.0 131.049484 316575.0 131.178711 132899.0 133.052475 5090877.0 148.07576 72798696.0 157.93338 159733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108613 PEPMASS=447.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108613 SCANS=6179 52.732239 4720.0 59.92944 3846.0 67.68602 4515.0 85.028549 9254.0 107.049332 6071.0 123.043968 54296.0 136.219696 4453.0 149.022888 63852.0 152.010132 53125.0 153.017792 26722.0 164.949219 4791.0 170.020889 73304.0 179.033829 20966.0 201.054245 5026.0 229.085739 146667.0 242.056885 21378.0 252.043655 15088.0 253.048416 96133.0 257.080444 42044.0 268.071075 6112.0 269.042023 32935.0 270.051575 285697.0 283.837494 30549.0 284.066833 8953.0 285.075317 28638008.0 286.321411 33727.0 330.134583 8166.0 447.127686 2840741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108614 PEPMASS=491.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108614 SCANS=6180 92.387733 4896.0 101.024368 7158.0 109.311043 3444.0 119.035347 3969.0 131.909271 3370.0 157.982391 4668.0 186.567291 3626.0 189.52626 3068.0 211.535797 4117.0 252.043488 5626.0 267.066376 13610.0 268.038055 459715.0 282.054901 6753.0 283.061615 5485882.0 297.079254 6233.0 305.081818 13856.0 325.072113 70990.0 349.070801 6439.0 355.084167 4895.0 367.082214 5546.0 445.11441 440305.0 491.120178 281565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108615 PEPMASS=447.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108615 SCANS=6181 57.033482 4222.0 63.940788 3901.0 85.028343 6590.0 107.049187 5659.0 108.075531 4287.0 118.041496 7162.0 123.044113 45048.0 139.040634 4793.0 149.023193 55074.0 152.010284 43722.0 153.018066 17348.0 153.259811 4833.0 170.021423 39479.0 179.03421 17062.0 229.086014 111268.0 242.056732 14693.0 252.041153 9100.0 253.048462 74888.0 257.083191 35624.0 269.044373 22629.0 270.051758 242909.0 283.059998 8697.0 283.836761 18952.0 284.067169 8780.0 285.07547 23838342.0 286.324127 14556.0 330.133331 6058.0 447.128021 2540384.0 448.990112 5876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108616 PEPMASS=491.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108616 SCANS=6182 54.7672 3374.0 57.822151 3012.0 59.012939 5008.0 60.685459 3126.0 66.745033 4915.0 74.926987 3059.0 82.401207 3580.0 89.023949 3676.0 92.380577 3799.0 101.023987 4760.0 104.289124 3485.0 119.034233 3829.0 136.213272 5268.0 185.402176 3463.0 207.051971 5040.0 208.256134 15935.0 209.180374 3629.0 267.065796 15207.0 268.037628 445628.0 281.046875 4194.0 282.053253 4049.0 283.06134 5536015.0 297.076202 5225.0 305.082977 13471.0 325.071533 76039.0 349.069946 3989.0 355.082947 5809.0 367.081696 4929.0 445.114441 485037.0 491.120422 357711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108617 PEPMASS=481.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108617 SCANS=6183 55.900398 2397.0 81.846268 2574.0 82.411407 2832.0 85.258102 2463.0 104.300491 3254.0 130.014282 2589.0 136.226089 2925.0 268.038055 120854.0 283.061523 1610941.0 344.877167 4528.0 412.864258 3853.0 481.091034 311044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108618 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108618 SCANS=6184 59.013729 8830.0 63.891811 3427.0 66.200127 3491.0 66.754997 4454.0 68.947731 3519.0 68.99839 5940.0 71.013947 6562.0 89.024803 15385.0 92.394432 4722.0 101.02446 34821.0 104.304047 3938.0 119.035629 18990.0 122.842842 4395.0 132.022476 6337.0 207.766449 22788.0 215.072174 9496.0 223.039474 4005.0 224.048248 21465.0 239.035767 16874.0 239.07193 4781.0 240.043793 5651.0 252.043762 61647.0 253.050018 4973.0 254.058014 6991.0 267.030975 36168.0 267.066315 53436.0 268.038147 2775577.0 281.045959 6645.0 282.05545 36633.0 283.061493 15678162.0 285.077332 23654.0 290.06073 9286.0 295.059692 6771.0 296.070618 5356.0 297.078278 48365.0 299.055206 6093.0 300.06311 9351.0 305.080475 67240.0 307.058807 5092.0 310.0495 7542.0 311.056244 16188.0 325.072113 304129.0 349.070435 35589.0 355.079803 14228.0 367.081848 19615.0 445.113678 48555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108619 PEPMASS=469.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108619 SCANS=6185 53.34127 3036.0 87.334557 3098.0 91.549973 2751.0 123.755043 3023.0 129.487701 2658.0 185.042175 18728.0 191.015839 2778.0 210.365387 3850.0 210.384216 3282.0 307.05722 455504.0 328.02121 3210.0 343.066864 5371.0 348.084076 4215.0 353.572235 3512.0 363.599152 3002.0 385.077393 3159.0 469.109955 2652724.0 487.121918 26078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108620 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108620 SCANS=6186 51.1614 3430.0 52.280521 3012.0 54.905109 3659.0 59.013538 7750.0 59.791161 3564.0 64.999779 4408.0 68.997513 4078.0 71.014328 3331.0 73.950844 3849.0 81.877457 3508.0 83.047913 3769.0 89.024147 14414.0 101.024338 17987.0 119.035378 14321.0 119.55706 3809.0 132.022095 6341.0 151.021637 3306.0 208.020767 16640.0 223.039764 4204.0 224.046005 5780.0 238.064835 4679.0 239.036072 16100.0 240.042938 4047.0 252.043732 36011.0 254.057556 6138.0 267.032379 24772.0 267.066528 33509.0 268.038025 1858338.0 275.36554 3948.0 281.817596 6785.0 282.054108 21608.0 283.061493 10454424.0 284.313141 6628.0 285.076965 19934.0 290.059387 4248.0 295.065125 4941.0 297.077209 26218.0 305.080627 29258.0 307.058868 4626.0 311.056061 6878.0 325.072357 176463.0 330.712738 4201.0 349.072052 23659.0 355.082153 7558.0 367.081451 5872.0 445.117889 28441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108621 PEPMASS=469.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108621 SCANS=6187 56.50074 2201.0 58.87265 2532.0 59.41449 2591.0 82.386909 3581.0 111.043022 2851.0 130.689453 2796.0 132.959061 2537.0 162.359436 3180.0 201.638748 2696.0 207.448349 20222.0 307.057098 182045.0 313.326965 2677.0 469.10965 1301461.0 470.524475 2618.0 487.119568 11785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108622 PEPMASS=398.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C16H14F3N5O2S/c1-2-24-13-12(14(26)21-8-20-13)23-15(24)27-7-11(25)22-10-6-4-3-5-9(10)16(17,18)19/h3-6,8H,2,7H2,1H3,(H,22,25)(H,20,21,26) INCHIAUX=KFYWLOZRWANOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108622 SCANS=6188 59.935631 3183.0 61.483521 2816.0 69.134323 2925.0 71.063217 3436.0 72.054283 2979.0 73.941803 3471.0 78.839577 2832.0 92.363083 4021.0 137.045502 18562.0 147.72348 3856.0 149.045624 5716.0 151.062027 4858.0 154.046326 6768.0 164.103531 3197.0 174.052139 4097.0 175.061295 29274.0 177.2612 3198.0 181.017685 266597.0 195.012863 7505.0 195.033432 264180.0 209.012527 69136.0 209.048981 1099712.0 215.396652 4754.0 227.057785 4523.0 237.043808 4966804.0 250.074783 5567.0 255.033737 6419.0 309.997406 4497.0 310.038818 131746.0 338.069916 138920.0 358.076233 203860.0 360.075958 4426.0 380.079102 16366.0 398.088806 1198571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108623 PEPMASS=396.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C16H14F3N5O2S/c1-2-24-13-12(14(26)21-8-20-13)23-15(24)27-7-11(25)22-10-6-4-3-5-9(10)16(17,18)19/h3-6,8H,2,7H2,1H3,(H,22,25)(H,20,21,26) INCHIAUX=KFYWLOZRWANOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108623 SCANS=6189 57.975151 7140.0 60.59676 3497.0 66.318153 2994.0 77.666153 2949.0 79.129044 2890.0 82.397827 4639.0 93.045723 22103.0 135.031189 100614.0 136.205872 3360.0 144.77449 3105.0 151.062027 5092.0 152.029037 3790.0 157.031845 3087.0 163.062622 627785.0 166.044632 14389.0 167.003235 31747.0 173.046799 14318.0 176.999405 31961.0 178.073547 85537.0 179.003265 62425.0 179.057587 128978.0 191.946045 4062.0 194.026886 1025573.0 195.034698 1976785.0 199.025131 69986.0 204.009552 22916.0 204.052612 6895.0 207.034714 82033.0 209.050293 275907.0 211.998505 13752.0 216.993118 5763.0 218.067612 14249.0 232.00499 289480.0 235.029572 456586.0 259.931152 3014.0 302.086914 5858.0 322.092346 246162.0 353.069061 19084.0 396.075195 3181041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108624 PEPMASS=420.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C16H14F3N5O2S/c1-2-24-13-12(14(26)21-8-20-13)23-15(24)27-7-11(25)22-10-6-4-3-5-9(10)16(17,18)19/h3-6,8H,2,7H2,1H3,(H,22,25)(H,20,21,26) INCHIAUX=KFYWLOZRWANOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108624 SCANS=6190 96.487961 3397.0 115.995422 3292.0 162.571854 3153.0 187.059326 6350.0 211.748764 3760.0 217.013962 24033.0 218.023102 164151.0 256.001709 3649.0 257.036102 3142.0 259.024841 4062.0 310.0383 19943.0 332.019836 63534.0 338.071228 53259.0 360.051971 428700.0 380.058289 473016.0 400.063385 23633.0 420.070679 5642415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108625 PEPMASS=793.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C16H14F3N5O2S/c1-2-24-13-12(14(26)21-8-20-13)23-15(24)27-7-11(25)22-10-6-4-3-5-9(10)16(17,18)19/h3-6,8H,2,7H2,1H3,(H,22,25)(H,20,21,26) INCHIAUX=KFYWLOZRWANOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108625 SCANS=6191 82.394463 4140.0 92.371696 3929.0 112.985497 14881.0 136.202698 3276.0 163.062576 21891.0 164.243362 2952.0 170.965668 3133.0 186.095108 3585.0 194.026855 42375.0 195.034531 69000.0 212.07634 3261.0 212.566452 4324.0 231.796402 3386.0 232.007965 3614.0 235.028183 11070.0 254.044693 4198.0 322.090363 3956.0 396.07489 230506.0 555.402222 3365.0 710.284729 3464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108626 PEPMASS=236.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methoxy-3-nitrochromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO6/c1-16-5-2-3-6-7(4-5)17-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=XANZFICLJFFUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108626 SCANS=6192 50.896679 2519.0 51.709 2528.0 87.919731 4117.0 87.925293 103108.0 99.925583 4907.0 102.948807 18207.0 103.920319 285756.0 104.928146 46168.0 105.935867 12455.0 106.943169 3101.0 119.915047 11765.0 122.286392 2675.0 123.946388 40100.0 133.016724 13416.0 137.305084 2422.0 141.570679 2482.0 146.938629 87455.0 147.008606 2743.0 190.928299 50817.0 192.030701 3510.0 203.358582 3570.0 210.181534 2449.0 215.542068 3195.0 220.640335 2780.0 220.99675 14698.0 235.073761 2920.0 236.020187 3993907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108627 PEPMASS=238.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methoxy-3-nitrochromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO6/c1-16-5-2-3-6-7(4-5)17-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=XANZFICLJFFUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108627 SCANS=6193 51.023571 15118.0 53.039131 45478.0 55.018311 3579.0 61.323971 2210.0 63.023659 4298.0 64.018661 5964.0 65.039101 84537.0 66.046806 3874.0 68.997658 4929.0 69.992767 73217.0 69.997017 3207.0 73.944344 3313.0 77.039009 13759.0 78.034286 21620.0 79.018211 90780.0 81.033691 4179.0 82.389908 3128.0 89.026253 2863.0 90.034019 5877.0 92.025673 2703.0 92.049812 8908.0 95.049309 16344.0 96.044411 12541.0 102.03389 16097.0 103.029037 3270.0 104.049278 4272.0 105.045563 2894.0 106.041557 10963.0 107.012833 106487.0 108.142487 2421.0 117.020958 302393.0 118.639153 3880.0 120.044487 229962.0 130.040359 19152.0 133.015823 15595.0 150.031433 10684.0 168.041718 10323.0 176.016693 3940.0 176.034271 117239.0 208.036758 147741.0 210.812485 3592.0 220.024109 1817245.0 220.611023 2322.0 238.034546 203681.0 254.607773 3460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108628 PEPMASS=260.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methoxy-3-nitrochromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO6/c1-16-5-2-3-6-7(4-5)17-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=XANZFICLJFFUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108628 SCANS=6194 52.227879 2150.0 80.622803 2635.0 83.520416 2333.0 104.281677 2172.0 177.532455 2353.0 219.927948 2270.0 260.016632 279096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108629 PEPMASS=340.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-5-hydroxy-2-methylindole-3-c arboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12 INCHI=InChI=1S/C19H17NO5/c1-11-18(19(22)23-2)14-8-13(21)4-5-15(14)20(11)9-12-3-6-16-17(7-12)25-10-24-16/h3-8,21H,9-10H2,1-2H3 INCHIAUX=QIPMTOONDXOZBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108629 SCANS=6195 51.023811 20455.0 66.745064 3632.0 79.054588 70485.0 82.401382 5108.0 92.447594 3804.0 95.049294 5055.0 105.033447 26521.0 134.639206 4851.0 135.044037 18314112.0 135.450577 5625.0 136.047302 24112.0 174.090042 5137.0 192.087006 4283.0 209.820877 4950.0 218.055908 4404.0 218.080978 356666.0 308.091217 1489896.0 340.117615 5456995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108630 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108630 SCANS=6196 51.09029 2814.0 52.75119 2373.0 66.753143 2291.0 81.629089 2187.0 92.39006 2362.0 109.896469 2402.0 112.985649 3762.0 114.989937 3919.0 138.4897 2271.0 208.452087 9134.0 223.077377 2655.0 251.071564 2109173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108631 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108631 SCANS=6197 51.256302 2409.0 64.541679 2494.0 104.656487 2827.0 112.985687 5886.0 121.498993 2721.0 134.064163 3206.0 152.688812 2858.0 168.207458 2884.0 193.084885 3230.0 207.080093 13427.0 222.066635 21590.0 223.076218 18042.0 236.049164 3896.0 250.033859 3888.0 250.061172 15494.0 251.071579 7279509.0 283.057434 37730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108632 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108632 SCANS=6198 55.01844 3506.0 64.26403 3088.0 68.997307 6379.0 79.850121 3527.0 85.255013 3740.0 91.054153 30625.0 98.983597 4074.0 115.054001 74743.0 115.426819 3558.0 117.069458 37762.0 119.048973 6844.0 123.043549 15118.0 129.06929 4014.0 133.027527 3881.0 137.023148 405451.0 141.070221 13380.0 143.04895 14043.0 147.043503 30394.0 154.077911 3737.0 155.085541 33596.0 157.099731 5011.0 167.085449 15535.0 169.101013 13454.0 178.076859 3803.0 179.085648 83738.0 182.072311 107431.0 183.080017 16162.0 185.095688 5315.0 195.079559 3638.0 197.095871 1086638.0 207.077286 24302.0 210.066666 22689.0 211.075195 7664.0 225.090683 86550.0 225.114288 5340.0 235.074326 12180.0 237.055984 5826.0 238.060394 22244.0 251.072006 3865.0 252.076355 4687.0 253.085449 11901296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108633 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108633 SCANS=6199 55.018551 16586.0 68.997833 37347.0 82.393463 11388.0 91.054451 102662.0 96.946053 7535.0 98.984421 10901.0 104.278008 10484.0 107.050323 8486.0 115.054268 234711.0 117.06987 126458.0 119.049187 43182.0 123.044296 45621.0 129.069458 10874.0 131.049408 10028.0 133.028946 9753.0 137.023438 1221573.0 141.07074 35255.0 143.049988 48350.0 147.04393 87638.0 155.086365 84327.0 157.100723 12106.0 167.084656 55745.0 169.100876 62815.0 175.039291 8967.0 178.077072 12118.0 179.0858 239403.0 181.064529 11068.0 182.072449 301446.0 183.079559 59935.0 185.096161 26262.0 194.073669 13182.0 195.080215 34215.0 197.096237 3313282.0 207.07811 73703.0 210.067612 97099.0 211.0755 39986.0 225.09137 258028.0 235.077438 56847.0 237.054779 33790.0 238.062469 159508.0 251.071198 9667.0 252.075775 12777.0 253.085831 40965256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108634 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108634 SCANS=6200 66.735138 2282.0 194.204071 2374.0 210.950211 4353.0 228.959305 2653.0 234.9897 3519.0 272.821991 2640.0 274.970459 4079.0 275.06778 231438.0 275.161835 27164.0 293.07901 9684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108635 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108635 SCANS=6201 78.642891 2320.0 89.221573 2691.0 104.298958 2445.0 107.635651 2690.0 117.098503 2905.0 133.96756 2542.0 142.114243 2681.0 157.988708 2841.0 251.071365 179756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108636 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108636 SCANS=6202 93.613922 2941.0 100.475143 2442.0 104.281197 2773.0 146.179031 2494.0 160.372406 2938.0 174.956177 5705.0 230.516785 2880.0 251.072327 17656.0 304.914612 4534.0 434.87207 5533.0 438.842407 2598.0 453.834229 2700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108637 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,2',3'-Tetrahydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H INCHIAUX=KQRPHHDERPYSPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108637 SCANS=6203 51.417019 12991.0 68.998131 17383.0 69.034416 106405.0 79.014107 17232.0 79.01857 126894.0 82.403038 18983.0 85.029221 97085.0 85.12587 14883.0 93.034576 87960.0 95.013908 159259.0 95.050163 74381.0 97.029266 71614.0 100.322403 16382.0 105.034332 21274.0 107.013748 274327.0 108.021744 141567.0 109.029457 952009.0 121.021927 29512.0 121.029472 1447158.0 123.008972 174030.0 125.024338 235405.0 131.013901 209681.0 135.008759 1571405.0 147.008911 208604.0 148.016953 28581.0 149.024368 20452388.0 161.025131 17070.0 163.003693 2095851.0 167.050842 21398.0 169.065704 26955.0 170.423813 17044.0 175.003708 2420714.0 176.011536 281470.0 177.019653 237165.0 183.04364 15273.0 185.059723 35231.0 185.406113 18204.0 195.045242 149790.0 196.053909 21109.0 197.06221 113423.0 201.057175 23585.0 207.995346 49300.0 208.01857 32200.0 211.040543 172259.0 213.056091 334608.0 223.040192 82871.0 229.050766 1214239.0 239.035248 479722.0 240.042511 24631.0 241.050598 677431.0 245.34964 17807.0 257.045715 2244908.0 266.022644 140357.0 267.030029 1743813.0 267.063629 33884.0 283.78714 27364.0 284.033783 18868.0 285.040619 51375196.0 286.30304 32484.0 304.440643 18078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108638 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,2',3'-Tetrahydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H INCHIAUX=KQRPHHDERPYSPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108638 SCANS=6204 50.867882 3001.0 55.018452 3495.0 63.872238 2849.0 63.875771 3177.0 70.236 2700.0 92.373901 4378.0 93.033272 4315.0 97.308113 3130.0 101.002869 3102.0 109.028442 7515.0 110.036148 5470.0 121.028412 198208.0 132.479645 3165.0 136.321472 3866.0 137.0233 172312.0 149.0233 211685.0 150.030838 3931.0 157.06456 6039.0 167.034943 34990.0 167.048889 6169.0 175.075043 14999.0 179.032516 3033.0 184.169327 29425.0 185.059875 70565.0 185.407166 3560.0 191.032761 5501.0 197.05957 16388.0 203.070236 32113.0 213.054352 285531.0 217.049072 12688.0 226.044495 3412.0 231.064835 162420.0 241.04921 255650.0 245.930725 13784.0 258.051971 5870.0 259.059723 123541.0 263.905212 13321.0 263.941406 33256.0 269.043365 43960.0 285.800171 4607.0 287.054535 8481224.0 288.316071 4648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108639 PEPMASS=747.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Nigericin sodium salt CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC(CC2CCC(C)C(C(C)C(=O)[O-])O2)OC2(OC(C)(C3CCC(C)(C4OC(C5OC(O)(CO)C(C)CC5C)CC4C)O3)CC2C)C1C.[Na+] INCHI=InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/q;+1/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+;/m0./s1 INCHIAUX=MOYOTUKECQMGHE-PDEFJWSRSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108639 SCANS=6205 52.921162 13442.0 59.836319 12785.0 92.375809 15378.0 141.891602 15072.0 209.381653 14852.0 209.40123 23992.0 237.109375 1755091.0 383.351929 19461.0 391.246124 61783.0 393.223419 33817.0 457.294159 57520.0 475.300659 336255.0 483.308014 291461.0 501.318451 2044773.0 527.332336 335377.0 577.369324 63404.0 585.411865 66241.0 623.38031 20992.0 629.407349 83043.0 635.437744 113028.0 653.437317 497518.0 671.44873 421015.0 679.418213 275569.0 685.465332 1247087.0 697.429016 1249503.0 703.475159 5213781.0 715.437439 846373.0 729.453918 5700418.0 742.182068 158803.0 747.465027 81785936.0 752.808472 144184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108640 PEPMASS=729.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Nigericin sodium salt CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC(CC2CCC(C)C(C(C)C(=O)[O-])O2)OC2(OC(C)(C3CCC(C)(C4OC(C5OC(O)(CO)C(C)CC5C)CC4C)O3)CC2C)C1C.[Na+] INCHI=InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/q;+1/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+;/m0./s1 INCHIAUX=MOYOTUKECQMGHE-PDEFJWSRSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108640 SCANS=6206 50.74445 2710.0 66.470177 2855.0 104.282013 3067.0 105.178802 3478.0 107.218323 3386.0 117.604156 3735.0 119.466476 3191.0 122.891579 3583.0 195.548416 3009.0 213.538452 3658.0 237.109909 15898.0 242.182343 3251.0 245.047699 3343.0 288.402313 3700.0 365.450073 3342.0 457.286926 4231.0 483.309601 16144.0 585.412964 6133.0 594.405212 3695.0 629.401428 6900.0 685.466675 62874.0 697.432251 5490.0 729.454224 1122413.0 739.573059 3733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108641 PEPMASS=346.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H12ClN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=WHPOTYIWWOSLHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108641 SCANS=6207 59.3825 2586.0 128.025421 3816.0 132.044312 828537.0 133.052307 14457.0 137.05542 3213.0 140.026138 35517.0 145.040375 4907.0 150.054764 144814.0 162.001938 5283.0 191.0271 538637.0 198.19841 3534.0 218.188568 3710.0 219.022018 4545665.0 219.861206 3850.0 346.040497 549929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108642 PEPMASS=344.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H12ClN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=WHPOTYIWWOSLHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108642 SCANS=6208 57.97504 12718.0 66.743851 2727.0 97.412338 2832.0 126.011391 22140.0 145.040787 32554.0 147.465225 2804.0 151.006409 65456.0 161.035416 21648.0 170.771881 2767.0 177.012604 295023.0 189.012436 53033.0 191.028412 195784.0 209.443817 5729.0 217.007523 322950.0 266.972321 3028.0 270.044128 3932238.0 290.462738 2919.0 300.037567 3345.0 309.416229 3197.0 344.026764 1007343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108643 PEPMASS=368.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H12ClN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=WHPOTYIWWOSLHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108643 SCANS=6209 69.31366 3154.0 115.7603 2758.0 126.998993 2889.0 132.044479 4485.0 214.566315 3449.0 215.025436 13481.0 219.021973 4576.0 241.00354 96187.0 294.039459 5257.0 338.909668 3640.0 367.511597 26885.0 368.0224 6669948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108644 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran-1-on e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-23-11-5-7-15(24-2)13(9-11)14(21)10-17-12-6-8-16(25-3)19(26-4)18(12)20(22)27-17/h5-9,17H,10H2,1-4H3 INCHIAUX=BGSRXSHSZTZIOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108644 SCANS=6210 50.503792 2763.0 53.039089 5770.0 79.018333 6107.0 79.054459 20799.0 81.070168 5799.0 82.407791 3410.0 92.389969 3545.0 94.041359 20411.0 95.048927 3622.0 97.646759 3056.0 105.033287 6845.0 105.06926 6375.0 106.284988 3091.0 109.064857 59174.0 122.036148 29280.0 125.059433 28676.0 129.649307 2974.0 132.200043 3218.0 133.064728 5997.0 135.054626 23273.0 137.059448 6456.0 150.030884 21506.0 161.059402 16104.0 163.038986 11389.0 164.507797 4628.0 165.054596 6956784.0 165.604523 4160.0 168.041214 29283.0 185.422073 3861.0 191.070129 707989.0 193.049408 279739.0 207.065063 20761.0 208.068573 20722.0 245.299561 3332.0 355.11792 51204.0 373.127563 62657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108645 PEPMASS=395.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran-1-on e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-23-11-5-7-15(24-2)13(9-11)14(21)10-17-12-6-8-16(25-3)19(26-4)18(12)20(22)27-17/h5-9,17H,10H2,1-4H3 INCHIAUX=BGSRXSHSZTZIOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108645 SCANS=6211 64.150299 2583.0 69.663193 3055.0 73.962311 3636.0 92.391823 3468.0 104.299881 2842.0 133.064301 3401.0 138.669861 2836.0 157.984787 3073.0 161.060516 2991.0 165.054657 15468.0 191.070312 48481.0 229.048004 6907.0 288.862671 3002.0 291.292816 3210.0 380.088593 25486.0 395.10965 4653173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108646 PEPMASS=371.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran-1-on e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-23-11-5-7-15(24-2)13(9-11)14(21)10-17-12-6-8-16(25-3)19(26-4)18(12)20(22)27-17/h5-9,17H,10H2,1-4H3 INCHIAUX=BGSRXSHSZTZIOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108646 SCANS=6212 82.415703 2602.0 104.307007 3565.0 105.64183 2081.0 129.570862 2874.0 141.816544 2369.0 142.709229 2155.0 166.924774 4196.0 174.954987 4313.0 196.141708 2202.0 209.840225 4693.0 221.060715 5326.0 236.084076 5507.0 266.092255 3009.0 266.986603 14649.0 267.024597 3075.0 269.080383 5093.0 282.054779 18316.0 283.098816 2737.0 284.106384 18457.0 286.993073 4299.0 297.077026 58053.0 299.129456 3154.0 311.092957 9535.0 312.100281 62245.0 327.123718 108238.0 330.984222 2515.0 370.974426 17643.0 371.113251 10619.0 371.242188 11739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108647 PEPMASS=443.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(adamantanylcarbonyl)piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O5/c1-30-20-11-19(12-21(31-2)22(20)32-3)23(28)26-4-6-27(7-5-26)24(29)25-13-16-8-17(14-25)10-18(9-16)15-25/h11-12,16-18H,4-10,13-15H2,1-3H3 INCHIAUX=YBKIMRLMFLYGOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108647 SCANS=6213 60.531399 3285.0 62.491199 3208.0 67.054543 9603.0 77.039169 5031.0 78.750252 3640.0 79.054443 60986.0 81.070038 14507.0 85.696388 3860.0 93.069939 67936.0 107.085548 67555.0 109.361031 4003.0 109.823769 4062.0 122.035553 5447.0 134.711304 8950.0 135.116821 11674546.0 135.524658 8187.0 139.075211 19588.0 141.019211 4741.0 152.047043 20068.0 156.04213 7527.0 176.144028 28286.0 195.065216 2344671.0 208.210571 9129.0 234.40654 3600.0 279.098755 8854.0 279.133636 275616.0 281.14975 19283.0 305.513641 4475.0 415.258636 1827889.0 443.25351 3856794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108648 PEPMASS=465.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(adamantanylcarbonyl)piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O5/c1-30-20-11-19(12-21(31-2)22(20)32-3)23(28)26-4-6-27(7-5-26)24(29)25-13-16-8-17(14-25)10-18(9-16)15-25/h11-12,16-18H,4-10,13-15H2,1-3H3 INCHIAUX=YBKIMRLMFLYGOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108648 SCANS=6214 73.948174 3361.0 92.373466 3929.0 109.822433 3192.0 112.39624 3253.0 122.059868 3381.0 137.363754 3904.0 207.498367 3807.0 450.213623 14341.0 462.658875 4570.0 465.235901 9759724.0 467.835022 7954.0 483.248047 5586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108649 PEPMASS=513.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-2-{[(3-chlorophenyl)amino]methyl}-5-methoxy-1-phenylindole-3-car boxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CNc2cccc(Cl)c2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C25H22BrClN2O3/c1-3-32-25(30)24-19-13-23(31-2)20(26)14-21(19)29(18-10-5-4-6-11-18)22(24)15-28-17-9-7-8-16(27)12-17/h4-14,28H,3,15H2,1-2H3 INCHIAUX=NAYDBWIOBZOTTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108649 SCANS=6215 73.951668 3574.0 75.142502 3085.0 84.979431 3197.0 104.283623 3613.0 136.208633 5025.0 140.026184 105389.0 163.989426 3459.0 166.004578 26388.0 185.397354 3746.0 220.075623 7947.0 234.091339 164326.0 235.099014 82312.0 248.106522 13439.0 261.079163 29351.0 263.093536 6463.0 263.129517 7689.0 264.064056 5311.0 278.080811 185058.0 279.088806 348533.0 288.001129 4274.0 297.98468 6720.0 298.992798 5244.0 301.008728 14016.0 307.120087 137895.0 312.001404 91302.0 313.00943 86829.0 313.998474 68614.0 327.996796 31284.0 329.991608 3816.0 339.996246 106244.0 342.012115 52800.0 343.065277 4219.0 352.118042 7953.0 353.128235 125192.0 356.998718 41763.0 357.076813 4954.0 358.0065 66285.0 358.084961 32916.0 359.094818 6677.0 360.082092 5656.0 371.058685 13852.0 373.073639 36108.0 385.07486 6452.0 386.038116 2679380.0 387.089417 6722.0 388.097382 220132.0 431.035156 24598.0 432.044312 5952.0 451.976196 20581.0 466.001587 5265.0 467.007599 1564379.0 484.007965 4099.0 513.039978 996335.0 535.414734 4122.0 992.200745 3637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108650 PEPMASS=551.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-2-{[(3-chlorophenyl)amino]methyl}-5-methoxy-1-phenylindole-3-car boxylate CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CNc2cccc(Cl)c2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C25H22BrClN2O3/c1-3-32-25(30)24-19-13-23(31-2)20(26)14-21(19)29(18-10-5-4-6-11-18)22(24)15-28-17-9-7-8-16(27)12-17/h4-14,28H,3,15H2,1-2H3 INCHIAUX=NAYDBWIOBZOTTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108650 SCANS=6216 63.24942 2648.0 69.060226 2734.0 74.531227 2768.0 82.392929 3164.0 92.371536 3087.0 138.522461 2995.0 367.971924 12305.0 412.014557 3610.0 551.016907 1087686.0 551.347107 22395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108651 PEPMASS=454.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(met hoxycarbonyl)-1,4-dihydropyridine-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C23H20FN3O6/c1-31-17-10-12(4-9-16(17)28)18-15(11-25)21(26)27(14-7-5-13(24)6-8-14)20(23(30)33-3)19(18)22(29)32-2/h4-10,18,28H,26H2,1-3H3 INCHIAUX=DYHGLPLHYDTWHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108651 SCANS=6217 60.02449 3479.0 70.014778 3235.0 80.948357 3819.0 85.557617 3096.0 109.044617 16560.0 112.055801 17412.0 118.211227 3839.0 125.0597 4805.0 136.054703 4529.0 137.05101 795335.0 152.049164 4365.0 152.070618 87602.0 161.050934 15971.0 165.054138 13629.0 167.070419 144753.0 176.046356 7755.0 177.029694 32881.0 177.054413 8148.0 178.077545 93599.0 180.045792 15538.0 202.049332 33068.0 204.041199 15725.0 219.065262 17308.0 220.05986 32972.0 226.049713 76833.0 230.044632 20900.0 234.051819 14570.0 234.076569 42984.0 238.041779 16131.0 239.068726 6108.0 240.056076 4350.0 242.07254 4738.0 243.056763 19378.0 245.045044 22907.0 246.070175 26735.0 249.075714 79370.0 251.045212 22840.0 253.062607 4616.0 254.045319 33603.0 255.04454 4185.0 256.051483 7334.0 258.075378 6030.0 262.072571 4828.0 266.035645 15746.0 267.063293 14330.0 269.055969 6549.0 270.067444 78945.0 271.050293 19670.0 277.069916 27478.0 283.072418 14785.0 284.054871 15939.0 286.070709 34285.0 296.072357 7420.0 297.081543 6998.0 298.060699 32836.0 300.077332 3546.0 302.094879 43824.0 303.081604 13929.0 306.10672 4419.0 315.057159 6626.0 319.076263 42431.0 320.08429 55931.0 330.088318 1471182.0 331.076111 25655.0 332.08313 54266.0 334.101135 34357.0 335.10553 7036.0 337.09967 7156.0 345.065826 12932.0 346.099762 16802.0 347.069702 256703.0 348.082031 65533.0 358.064178 7087.0 362.095001 572917.0 363.105682 166027.0 364.077026 5682.0 373.06842 4155.0 375.06543 22193.0 377.092896 249779.0 379.097321 16464.0 390.08844 171606.0 391.094849 7929.0 394.06134 8122.0 394.119446 238760.0 395.121979 6650.0 405.089569 20010.0 407.087311 5914.0 422.114197 2081068.0 433.122955 30031.0 433.625214 8493.0 437.114227 7943.0 451.650543 5333.0 454.140564 5808092.0 456.652405 5180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108652 PEPMASS=452.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(met hoxycarbonyl)-1,4-dihydropyridine-2-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C23H20FN3O6/c1-31-17-10-12(4-9-16(17)28)18-15(11-25)21(26)27(14-7-5-13(24)6-8-14)20(23(30)33-3)19(18)22(29)32-2/h4-10,18,28H,26H2,1-3H3 INCHIAUX=DYHGLPLHYDTWHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108652 SCANS=6218 50.083271 2573.0 53.837521 2860.0 56.1045 2390.0 65.014168 274023.0 66.750183 2835.0 82.407852 2777.0 108.022163 3940.0 109.084961 2375.0 123.009277 10614.0 134.037918 17793.0 135.034546 13101.0 149.061417 10000.0 150.032669 4696.0 150.055862 37966.0 184.028427 14229.0 199.050934 19958.0 207.041229 11774.0 217.039902 3085.0 220.041855 11036.0 226.041977 3114.0 227.818024 2922.0 232.062759 9710.0 252.046829 3165.0 258.068909 77473.0 261.041504 4076.0 266.950653 2945.0 283.074829 4110.0 284.072845 4796.0 291.810211 2899.0 295.077576 4023.0 310.055298 3110.0 310.100403 11928.0 312.06662 19999.0 340.063324 4356.0 346.063843 14570.0 371.081543 56560.0 377.082489 3157.0 386.105164 754946.0 420.100494 136857.0 452.126892 196034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108653 PEPMASS=476.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(met hoxycarbonyl)-1,4-dihydropyridine-2-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C23H20FN3O6/c1-31-17-10-12(4-9-16(17)28)18-15(11-25)21(26)27(14-7-5-13(24)6-8-14)20(23(30)33-3)19(18)22(29)32-2/h4-10,18,28H,26H2,1-3H3 INCHIAUX=DYHGLPLHYDTWHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108653 SCANS=6219 54.842739 2689.0 63.55003 2960.0 75.32766 3004.0 76.534988 2471.0 89.042671 2853.0 104.283379 3584.0 233.904755 3299.0 287.344604 3067.0 375.712677 3699.0 450.111084 3693.0 476.122803 3121820.0 494.130066 26423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108654 PEPMASS=488.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(met hoxycarbonyl)-1,4-dihydropyridine-2-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C23H20FN3O6/c1-31-17-10-12(4-9-16(17)28)18-15(11-25)21(26)27(14-7-5-13(24)6-8-14)20(23(30)33-3)19(18)22(29)32-2/h4-10,18,28H,26H2,1-3H3 INCHIAUX=DYHGLPLHYDTWHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108654 SCANS=6220 53.23061 2410.0 65.014053 3374.0 73.962067 2945.0 82.408592 2864.0 87.724869 2369.0 90.753929 2057.0 92.389748 2732.0 104.300552 3752.0 114.669083 2491.0 128.94072 2694.0 146.70256 2383.0 178.295135 2523.0 230.687103 2911.0 386.105438 16334.0 452.126923 2552.0 490.381805 2716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108655 PEPMASS=346.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)xanthen-9-ylcarboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 INCHI=InChI=1S/C22H19NO3/c1-2-25-16-13-11-15(12-14-16)23-22(24)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)21/h3-14,21H,2H2,1H3,(H,23,24) INCHIAUX=XGHKWZSARVKCCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108655 SCANS=6221 70.784683 3585.0 92.374542 4059.0 103.659332 3082.0 104.280037 4238.0 108.044373 5916.0 136.075851 20869.0 138.090729 4418.0 163.851822 3833.0 163.965652 3954.0 165.069763 4917.0 180.056824 7488.0 180.433792 6463.0 181.064682 8150476.0 181.699081 3965.0 182.067245 6130.0 183.080399 155709.0 206.058777 5315.0 209.059769 20531.0 252.102142 14906.0 317.103271 4148.0 328.004395 3461.0 328.131958 38145.0 330.116913 3784.0 344.477753 4920.0 346.143372 8695945.0 347.818878 4679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108656 PEPMASS=368.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)xanthen-9-ylcarboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 INCHI=InChI=1S/C22H19NO3/c1-2-25-16-13-11-15(12-14-16)23-22(24)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)21/h3-14,21H,2H2,1H3,(H,23,24) INCHIAUX=XGHKWZSARVKCCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108656 SCANS=6222 55.749168 2578.0 56.20348 2670.0 74.313507 2535.0 149.877731 2802.0 177.733719 2378.0 195.064835 14081.0 210.867981 3876.0 235.054932 2833.0 239.934097 3170.0 278.203827 2755.0 293.635254 3174.0 317.884369 2849.0 368.125458 3757436.0 386.136566 22548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108657 PEPMASS=380.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)xanthen-9-ylcarboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 INCHI=InChI=1S/C22H19NO3/c1-2-25-16-13-11-15(12-14-16)23-22(24)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)21/h3-14,21H,2H2,1H3,(H,23,24) INCHIAUX=XGHKWZSARVKCCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108657 SCANS=6223 55.92321 2526.0 72.224388 2125.0 90.603554 2566.0 92.381012 2678.0 104.290604 2798.0 118.660027 2527.0 143.172195 2326.0 174.955902 11297.0 175.959137 10968.0 242.943832 2260.0 243.94574 4508.0 359.979889 4058.0 379.98526 22244.0 764.122131 2375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108658 PEPMASS=331.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-c arboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C16H14N2O6/c1-22-16(21)12-11(8-3-2-4-18-6-8)14-13(24-15(12)17)10(20)5-9(7-19)23-14/h2-6,11,19H,7,17H2,1H3 INCHIAUX=SOLOGPKQXAYSGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108658 SCANS=6224 60.527 3266.0 66.731056 3805.0 67.018227 25010.0 80.049873 23338.0 82.100563 3209.0 97.02858 14546.0 98.984322 6478.0 106.028923 14744.0 118.633537 3468.0 120.044533 12777.0 125.023773 6182.0 147.622253 3219.0 157.03952 22229.0 159.055954 23694.0 169.039932 16093.0 169.075684 7298.0 170.059952 4641.0 171.054932 21890.0 175.05069 13343.0 183.054779 4057.0 185.034454 103247.0 186.055405 3857.0 187.049973 61855.0 197.03537 37965.0 197.070511 85492.0 198.05574 5071.0 199.049774 24466.0 203.057388 3554.0 203.080536 4827.0 204.065674 12728.0 207.055573 5565.0 211.051392 7088.0 213.065933 53716.0 215.046051 7133.0 220.023727 26833.0 225.065628 69530.0 226.049942 6084.0 232.060211 609525.0 233.068451 25857.0 235.049606 5311.0 241.061676 18971.0 241.193573 3531.0 243.075867 20034.0 252.05011 61606.0 253.060379 343521.0 254.044159 31889.0 271.070587 73543.0 272.054291 5739.0 281.055237 198474.0 281.090271 7428.0 282.038879 17586.0 297.732727 4093.0 298.058746 6060.0 299.065857 2931362.0 307.110535 3810.0 317.076782 35768.0 329.540314 4971.0 331.091888 5908664.0 332.65863 6368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108659 PEPMASS=329.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-c arboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C16H14N2O6/c1-22-16(21)12-11(8-3-2-4-18-6-8)14-13(24-15(12)17)10(20)5-9(7-19)23-14/h2-6,11,19H,7,17H2,1H3 INCHIAUX=SOLOGPKQXAYSGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108659 SCANS=6225 50.467319 2653.0 65.998253 73242.0 73.954987 2464.0 84.355782 2094.0 90.933739 4079.0 92.378342 2851.0 95.003693 2373.0 98.024803 370352.0 111.178436 2154.0 120.267273 2744.0 141.019638 13902.0 153.330414 2551.0 192.929855 3293.0 209.205292 3061.0 209.223618 3780.0 246.420288 2287.0 297.052277 3452.0 305.793243 2410.0 329.078461 3631.0 347.950378 2378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108660 PEPMASS=353.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-c arboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C16H14N2O6/c1-22-16(21)12-11(8-3-2-4-18-6-8)14-13(24-15(12)17)10(20)5-9(7-19)23-14/h2-6,11,19H,7,17H2,1H3 INCHIAUX=SOLOGPKQXAYSGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108660 SCANS=6226 60.52961 2533.0 63.254681 2182.0 104.272057 2503.0 123.398407 2122.0 224.237885 2214.0 310.571503 2240.0 321.047729 26217.0 346.794525 2352.0 353.073883 166716.0 371.08667 5473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108661 PEPMASS=511.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl xanthen-9-yl ketone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)cc1 INCHI=InChI=1S/C33H38N2O3/c1-3-34(4-2)24-18-16-23(17-19-24)31-27-13-9-10-20-33(27,37)21-22-35(31)32(36)30-25-11-5-7-14-28(25)38-29-15-8-6-12-26(29)30/h5-8,11-12,14-19,27,30-31,37H,3-4,9-10,13,20-22H2,1-2H3 INCHIAUX=PUPFZYBRXNAWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108661 SCANS=6227 50.955471 3807.0 62.371262 4525.0 67.054573 3930.0 70.028961 6365.0 81.069878 4370.0 84.889938 4067.0 89.162956 4385.0 91.054443 3910.0 93.069847 4078.0 98.023743 37470.0 106.065102 5722.0 108.530998 4013.0 111.045174 4252.0 119.085411 18231.0 122.087067 6876.0 122.096321 136437.0 132.081161 5298.0 134.096375 875411.0 136.11232 31991.0 137.09584 15845.0 148.075562 52191.0 148.112411 14959.0 149.107452 5410.0 149.119614 20500.0 150.091095 76301.0 150.129532 4388.0 154.122498 76252.0 159.105423 3916.0 160.111771 32320.0 161.107101 21365.0 162.091583 28582.0 162.127487 41317.0 163.135544 104453.0 172.111694 6007.0 174.127243 5716.0 175.122086 7117.0 180.101547 50336.0 181.064651 1996340.0 181.107971 50505.0 184.051376 45366.0 184.111786 5281.0 186.127975 33277.0 188.143417 9119.0 189.101746 21459.0 202.158615 47942.0 208.051651 159885.0 209.095276 43955.0 211.135605 6894.0 212.046921 8718.0 212.142334 8651.0 214.159042 23753.0 226.085739 4736.0 228.1745 161124.0 240.174179 51394.0 245.164749 7200.0 246.185379 63271.0 257.200836 287257.0 258.156281 7086.0 258.185089 143205.0 259.192505 9111.0 260.198944 5451.0 268.205566 6025.0 272.151672 16684.0 273.195648 598695.0 274.216003 70969.0 275.226868 12528.0 283.179901 234942.0 286.216278 4794.0 290.612732 4730.0 301.190552 2269625.0 302.234589 16832.0 329.221985 40926.0 330.18634 4982.0 330.227234 8009.0 343.153625 4625.0 362.173187 16538.0 511.294952 11905778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108662 PEPMASS=533.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl xanthen-9-yl ketone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)cc1 INCHI=InChI=1S/C33H38N2O3/c1-3-34(4-2)24-18-16-23(17-19-24)31-27-13-9-10-20-33(27,37)21-22-35(31)32(36)30-25-11-5-7-14-28(25)38-29-15-8-6-12-26(29)30/h5-8,11-12,14-19,27,30-31,37H,3-4,9-10,13,20-22H2,1-2H3 INCHIAUX=PUPFZYBRXNAWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108662 SCANS=6228 55.114609 2826.0 78.607651 3209.0 92.38147 3660.0 97.428284 2811.0 100.804947 3229.0 118.660027 3165.0 184.185898 2988.0 282.183563 7216.0 351.202545 3479.0 399.84201 3093.0 533.277222 2996101.0 555.328979 3117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108663 PEPMASS=447.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1S,3S)-5,7,8-tribromo-1,3-diprop-2-enyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCC1Cc2c(Br)cc(Br)c(Br)c2C(CC=C)N1 INCHI=InChI=1S/C15H16Br3N/c1-3-5-9-7-10-11(16)8-12(17)15(18)14(10)13(19-9)6-4-2/h3-4,8-9,13,19H,1-2,5-7H2/t9-,13-/m0/s1 INCHIAUX=NYJWXZCVBOZRFZ-ZANVPECISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108663 SCANS=6229 70.065399 42466.0 76.927673 4718.0 77.986504 4051.0 81.19352 4135.0 87.421112 4645.0 106.524818 4625.0 205.96109 17753.0 209.954178 9913.0 230.979401 27796.0 237.948578 6203.0 248.004471 6469.0 258.356689 4409.0 271.88147 5328.0 283.881744 53899.0 284.877747 799956.0 285.891571 22279.0 297.897705 31953.0 298.893188 79170.0 299.913147 21332.0 309.898407 153906.0 311.899536 8388.0 316.866486 22719.0 325.916565 47874.0 326.924744 67692.0 348.785004 31365.0 350.793671 7879.0 351.796631 9449.0 362.800781 37795.0 363.795959 5830103.0 364.804016 444644.0 376.804779 39819.0 377.810394 51245.0 388.814392 42403.0 403.726959 13346.0 403.826019 7516.0 405.842926 13141824.0 407.970123 20372.0 445.442902 18001.0 447.889801 12272765.0 450.362091 16459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108664 PEPMASS=386.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(=O)Nc1ccc(C(C)C)cc1 INCHI=InChI=1S/C19H23N5O2S/c1-5-14(17(25)22-13-8-6-12(7-9-13)11(2)3)27-19-23-15-16(24(19)4)20-10-21-18(15)26/h6-11,14H,5H2,1-4H3,(H,22,25)(H,20,21,26) INCHIAUX=LBBHWQWQLGTRIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108664 SCANS=6230 65.326447 3547.0 70.078407 2814.0 75.471458 2534.0 92.368393 4532.0 102.00528 3283.0 104.276497 3334.0 107.085274 3493.0 120.044067 11621.0 128.239059 3259.0 134.096283 137941.0 162.091095 117701.0 176.142761 13839.0 176.410843 3308.0 180.10289 3707.0 181.017868 39327.0 182.025711 51709.0 183.033447 49141.0 195.032959 12271.0 223.012527 7495.0 223.064484 1416775.0 251.059296 3898141.0 320.605377 3344.0 368.152466 11943.0 386.163635 362049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108665 PEPMASS=384.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(=O)Nc1ccc(C(C)C)cc1 INCHI=InChI=1S/C19H23N5O2S/c1-5-14(17(25)22-13-8-6-12(7-9-13)11(2)3)27-19-23-15-16(24(19)4)20-10-21-18(15)26/h6-11,14H,5H2,1-4H3,(H,22,25)(H,20,21,26) INCHIAUX=LBBHWQWQLGTRIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108665 SCANS=6231 56.990379 3038.0 73.011482 5891.0 79.029793 6394.0 98.990837 3595.0 112.985657 3065.0 149.046951 720049.0 173.131744 2722.0 179.003616 25424.0 180.011246 1276387.0 181.019058 390077.0 200.107361 4876.0 207.974579 14098.0 221.050171 3889.0 223.065979 136627.0 234.095688 192064.0 235.667221 3136.0 249.044861 31029.0 282.136169 85271.0 298.114136 6569.0 319.470428 3165.0 338.984772 6160.0 341.143066 6978.0 384.150146 1154875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108666 PEPMASS=408.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(=O)Nc1ccc(C(C)C)cc1 INCHI=InChI=1S/C19H23N5O2S/c1-5-14(17(25)22-13-8-6-12(7-9-13)11(2)3)27-19-23-15-16(24(19)4)20-10-21-18(15)26/h6-11,14H,5H2,1-4H3,(H,22,25)(H,20,21,26) INCHIAUX=LBBHWQWQLGTRIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108666 SCANS=6232 58.771961 3006.0 89.822731 2913.0 92.990936 2889.0 104.274132 3385.0 106.864128 2850.0 130.51767 2914.0 144.414291 3528.0 173.042404 3814.0 187.473114 3626.0 204.007507 229378.0 204.029465 7492.0 205.015289 492157.0 212.104172 62185.0 226.119934 25023.0 245.046143 4409.0 273.039612 26709.0 408.145782 4839040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108667 PEPMASS=769.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(=O)Nc1ccc(C(C)C)cc1 INCHI=InChI=1S/C19H23N5O2S/c1-5-14(17(25)22-13-8-6-12(7-9-13)11(2)3)27-19-23-15-16(24(19)4)20-10-21-18(15)26/h6-11,14H,5H2,1-4H3,(H,22,25)(H,20,21,26) INCHIAUX=LBBHWQWQLGTRIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108667 SCANS=6233 98.314949 3053.0 100.609772 3415.0 118.678101 3288.0 149.046616 111710.0 149.060104 5525.0 158.813385 3514.0 163.179245 3357.0 180.010834 230586.0 181.018585 64608.0 223.06665 28082.0 234.095535 29476.0 249.046906 3966.0 252.944412 3701.0 282.137329 14167.0 360.144348 3815.0 384.149841 574209.0 422.261749 4189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108668 PEPMASS=405.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitri le CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H18N2O6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-13(10-23)21(24)30-19-12-6-4-5-7-14(12)29-22(25)18(17)19/h4-9,17H,24H2,1-3H3 INCHIAUX=UKTFMPQSNSFGKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108668 SCANS=6234 56.79707 2549.0 65.014214 2654492.0 66.748482 3434.0 82.407784 2560.0 86.20871 2842.0 118.65937 2746.0 144.858093 2835.0 157.982803 2809.0 173.596909 3071.0 211.974014 4072.0 268.867798 11676.0 320.977112 3488.0 336.85965 4094.0 404.976562 6337.0 405.1091 192757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108669 PEPMASS=429.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitri le CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H18N2O6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-13(10-23)21(24)30-19-12-6-4-5-7-14(12)29-22(25)18(17)19/h4-9,17H,24H2,1-3H3 INCHIAUX=UKTFMPQSNSFGKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108669 SCANS=6235 51.59713 2603.0 56.302559 2543.0 60.613571 2384.0 82.921478 2673.0 118.646606 3263.0 123.243988 2574.0 130.855606 2418.0 184.753098 2463.0 204.217896 2474.0 220.621841 2548.0 320.161346 3103.0 429.105225 388466.0 447.1138 13834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108670 PEPMASS=424.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitri le CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H18N2O6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-13(10-23)21(24)30-19-12-6-4-5-7-14(12)29-22(25)18(17)19/h4-9,17H,24H2,1-3H3 INCHIAUX=UKTFMPQSNSFGKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108670 SCANS=6236 73.950783 4256.0 83.231163 2412.0 121.027893 3722.0 215.416321 2644.0 239.044724 1568773.0 323.846954 3262.0 397.109161 3437.0 406.113647 3189.0 424.1185 12680.0 424.187683 3243.0 449.758698 2690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108671 PEPMASS=441.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitri le CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H18N2O6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-13(10-23)21(24)30-19-12-6-4-5-7-14(12)29-22(25)18(17)19/h4-9,17H,24H2,1-3H3 INCHIAUX=UKTFMPQSNSFGKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108671 SCANS=6237 65.014137 335150.0 67.009354 2886.0 68.995651 4690.0 82.409012 2979.0 92.389801 3670.0 104.300278 2899.0 112.985512 35362.0 174.955933 8966.0 199.943207 2624.0 297.877136 2957.0 304.912567 19146.0 326.645142 2467.0 372.890198 20527.0 372.97287 2532.0 405.109161 94230.0 440.980865 10805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108672 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1OC INCHI=InChI=1S/C18H16O5/c1-20-15-7-4-12(9-17(15)21-2)3-6-14(19)13-5-8-16-18(10-13)23-11-22-16/h3-10H,11H2,1-2H3/b6-3+ INCHIAUX=GGMKKMHAXFYCRV-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108672 SCANS=6238 52.143829 3925.0 55.01833 3760.0 60.53231 3015.0 68.997292 6192.0 82.743149 3926.0 87.477531 3446.0 91.054237 35296.0 95.013443 4150.0 103.054169 5399.0 105.070107 25879.0 119.049393 5409.0 120.056763 4476.0 124.051819 4013.0 132.056717 18111.0 133.06456 29212.0 135.043976 286895.0 135.080231 8636.0 138.067459 14715.0 139.074799 17339.0 146.036224 5569.0 147.043854 27175.0 148.051758 91699.0 149.023285 1387335.0 149.617218 3814.0 151.075516 4392.0 159.043823 4699.0 160.051743 78438.0 161.059677 32718.0 163.075226 626015.0 167.069977 8957.0 175.038849 444387.0 176.046844 115253.0 191.070114 5572679.0 202.254913 3814.0 208.088135 14700.0 208.108871 4248.0 215.080597 5034.0 223.077057 4279.0 224.08313 7965.0 227.106201 8516.0 239.069061 3886.0 240.077911 6853.0 248.899582 16969.0 251.071167 5964.0 252.078796 29853.0 255.100586 56891.0 266.911285 7222.0 268.073273 5138.0 270.084137 4595.0 271.09671 55772.0 271.917603 4852.0 280.073456 8383.0 281.080658 7438.0 282.087433 21308.0 283.063171 5227.0 283.096344 85056.0 285.112061 53536.0 289.408722 4594.0 294.946655 4643.0 295.093903 26029.0 298.081787 24533.0 311.673157 6371.0 313.106415 11817847.0 314.548523 5852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108673 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1OC INCHI=InChI=1S/C18H16O5/c1-20-15-7-4-12(9-17(15)21-2)3-6-14(19)13-5-8-16-18(10-13)23-11-22-16/h3-10H,11H2,1-2H3/b6-3+ INCHIAUX=GGMKKMHAXFYCRV-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108673 SCANS=6239 60.514771 2005.0 69.63208 2275.0 74.505127 2129.0 118.640503 2377.0 148.19455 2600.0 335.088226 396332.0 335.125366 16673.0 335.181763 15449.0 335.218781 96084.0 339.571655 2218.0 353.099213 4136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108674 PEPMASS=318.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(dibenzo[b,d]furan-2-ylsulfonyl)methylamino]acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C15H13NO5S/c1-16(9-15(17)18)22(19,20)10-6-7-14-12(8-10)11-4-2-3-5-13(11)21-14/h2-8H,9H2,1H3,(H,17,18) INCHIAUX=PRFLFNZNIONTPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108674 SCANS=6240 51.873878 2696.0 63.962009 31322.0 64.969902 26108.0 79.681908 2745.0 82.437187 3161.0 104.335136 3059.0 104.342323 2650.0 112.985611 21014.0 113.989113 11361.0 118.709297 3077.0 143.049866 5780.0 145.545303 2909.0 167.050339 726607.0 183.045807 24953.0 185.061737 5966.0 196.078201 4164.0 210.310654 5955.0 210.328629 3289.0 211.039948 99061.0 231.012207 3271167.0 260.038879 69715.0 288.062897 6423.0 318.044159 1751393.0 318.111572 53215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108675 PEPMASS=320.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(dibenzo[b,d]furan-2-ylsulfonyl)methylamino]acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C15H13NO5S/c1-16(9-15(17)18)22(19,20)10-6-7-14-12(8-10)11-4-2-3-5-13(11)21-14/h2-8H,9H2,1H3,(H,17,18) INCHIAUX=PRFLFNZNIONTPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108675 SCANS=6241 52.62862 2041.0 63.607151 1995.0 76.629288 2288.0 79.802162 2267.0 82.438751 2568.0 88.039291 4373.0 96.524132 2204.0 102.516098 2417.0 115.054077 51343.0 124.005569 2302.0 124.035133 2984.0 139.05368 22739.0 143.04921 33886.0 152.044952 11785.0 167.050262 11138.0 169.064209 11541.0 171.043762 117944.0 181.085602 70086.0 183.043854 57473.0 185.059341 97682.0 195.054932 397137.0 208.072754 2437.0 209.153641 2296.0 211.894928 4902.0 231.010559 567801.0 274.052551 446683.0 320.058289 90160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108676 PEPMASS=342.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(dibenzo[b,d]furan-2-ylsulfonyl)methylamino]acetic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C15H13NO5S/c1-16(9-15(17)18)22(19,20)10-6-7-14-12(8-10)11-4-2-3-5-13(11)21-14/h2-8H,9H2,1H3,(H,17,18) INCHIAUX=PRFLFNZNIONTPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108676 SCANS=6242 54.358002 2241.0 63.47604 2383.0 67.013367 2548.0 89.363663 2419.0 158.04895 2498.0 208.85495 2341.0 212.129898 3014.0 246.022568 2565.0 251.429214 2822.0 255.666214 2667.0 342.039734 2107280.0 360.050659 5879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108677 PEPMASS=637.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(dibenzo[b,d]furan-2-ylsulfonyl)methylamino]acetic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C15H13NO5S/c1-16(9-15(17)18)22(19,20)10-6-7-14-12(8-10)11-4-2-3-5-13(11)21-14/h2-8H,9H2,1H3,(H,17,18) INCHIAUX=PRFLFNZNIONTPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108677 SCANS=6243 60.577 3735.0 63.962009 8454.0 64.969833 7321.0 66.787277 3174.0 69.02533 3042.0 88.312622 3984.0 104.353058 4395.0 118.732094 4838.0 151.639008 3181.0 167.050156 259754.0 183.04451 7193.0 211.040039 36130.0 231.012024 1734988.0 260.038452 35437.0 263.322815 3583.0 269.495789 3151.0 296.223755 3090.0 318.044098 3270654.0 441.957916 3740.0 637.100586 5766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108678 PEPMASS=372.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1L9EVY CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC INCHI=InChI=1S/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4/h7-8,12-14,18H,9-11H2,1-6H3/q+1 INCHIAUX=RVBHVIRGZXRPRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108678 SCANS=6244 50.246971 3259.0 56.049919 14446.0 58.065601 3388382.0 71.073288 8752.0 72.080971 5015.0 73.95578 4350.0 75.351486 3617.0 91.054482 5242.0 105.070084 4991.0 119.559776 3527.0 121.064438 15905.0 123.079811 4835.0 129.06926 5635.0 130.065567 4615.0 131.085587 6263.0 136.051895 41500.0 136.214432 4420.0 139.075317 35590.0 143.000687 4293.0 144.056793 7012.0 145.06427 5000.0 150.067688 60943.0 151.075272 1303802.0 158.072357 132156.0 159.080368 33523.0 160.088028 8303.0 161.096832 4253.0 163.075073 43936.0 165.090851 527412.0 174.067459 238856.0 174.0849 6886.0 175.074966 6896.0 176.082611 22314.0 177.090744 50170.0 179.106659 20309.0 189.09079 1580426.0 190.121872 45358.0 191.106445 73572.0 192.101669 22535.0 193.124435 8263.0 203.10672 21173.0 206.117294 183432.0 207.125381 98735.0 208.132828 23607.0 210.473984 4934.0 220.132187 41589.0 221.141037 22326.0 240.113632 5093.0 253.121567 5363.0 264.113159 14478.0 265.121857 8935.0 266.129059 21775.0 268.108063 6693.0 269.120361 5112.0 269.153687 23915.0 279.137726 6049.0 280.107239 5043.0 281.116028 42425.0 282.12558 19229.0 295.132751 16241.0 296.139984 236107.0 297.110687 17365.0 297.148712 28763.0 298.119537 5731.0 298.155273 18496.0 299.127716 7291.0 300.134277 32671.0 312.134827 87046.0 314.15097 20012.0 327.158356 755498.0 329.174103 275764.0 340.193634 6472.0 341.199921 34595.0 357.193329 56546.0 370.352753 15503.0 372.216278 14665146.0 374.091583 7219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108679 PEPMASS=251.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,11-dioxododecanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C12H20O4/c1-10(13)6-2-3-7-11(14)8-4-5-9-12(15)16/h2-9H2,1H3,(H,15,16) INCHIAUX=OIAVTFGRDNUKCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108679 SCANS=6245 51.103939 2570.0 56.518299 2904.0 58.99894 2776.0 59.049591 46205.0 68.107063 3051.0 86.535851 3177.0 95.842842 2687.0 98.984032 23231.0 117.0905 13718.0 127.800301 3153.0 136.194183 3354.0 186.92662 4286.0 207.898712 3216.0 230.16362 6800.0 230.666245 15383.0 250.097961 6813.0 251.124908 8438305.0 252.159592 5138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108680 PEPMASS=227.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,11-dioxododecanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C12H20O4/c1-10(13)6-2-3-7-11(14)8-4-5-9-12(15)16/h2-9H2,1H3,(H,15,16) INCHIAUX=OIAVTFGRDNUKCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108680 SCANS=6246 57.034039 36693.0 63.179852 2246.0 69.034348 4543.0 71.050003 3519.0 81.034218 3514.0 83.050049 166139.0 97.065941 33604.0 99.08152 37902.0 99.524353 2292.0 104.291191 2245.0 111.081573 2859.0 113.097153 4624.0 125.060799 110014.0 125.09697 3284.0 130.984589 2903.0 134.513779 2202.0 136.21489 2920.0 139.11264 28124.0 142.992661 4770.0 143.071457 56798.0 149.097458 8688.0 155.108109 2320.0 158.978516 10861.0 162.998947 3273.0 165.128433 24042.0 183.103455 2963.0 183.138931 15702.0 191.10762 10401.0 209.11853 422349.0 227.129181 1172664.0 272.249084 2538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108681 PEPMASS=211.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,11-dioxododecanoic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C12H20O4/c1-10(13)6-2-3-7-11(14)8-4-5-9-12(15)16/h2-9H2,1H3,(H,15,16) INCHIAUX=OIAVTFGRDNUKCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108681 SCANS=6247 53.039188 3523.0 55.05468 52919.0 59.049648 30857.0 59.999031 3057.0 67.054604 164170.0 69.070312 6253.0 71.049423 5591.0 77.038872 3710.0 77.597717 3408.0 79.054466 107005.0 79.326248 3245.0 81.070122 2490663.0 83.049362 202074.0 83.057747 3538.0 83.085274 5033.0 85.065109 34106.0 91.054314 173626.0 93.070053 33668.0 95.048912 5846.0 95.085274 7619.0 96.809952 3224.0 98.0597 13164.0 99.080452 134141.0 101.059669 905537.0 105.069794 203743.0 107.085457 122057.0 109.064774 3200261.0 111.043983 1151505.0 113.05999 5252.0 117.069923 5149.0 119.085342 83898.0 121.101082 37540.0 123.117264 4612.0 124.92881 3423.0 125.059624 7966.0 127.075233 309313.0 129.054474 473071.0 131.085403 87299.0 133.101074 445056.0 135.080338 49330.0 137.059158 3787.0 142.077881 3418.0 145.0858 122185.0 147.065292 135868.0 147.116669 1530947.0 149.096512 4345.0 149.132156 64067.0 151.111603 698984.0 153.09082 19336.0 157.101151 68083.0 165.127228 101179.0 171.101349 3576.0 175.111588 373013.0 187.959747 13664.0 193.122101 1455695.0 211.132538 241377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108682 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,11-dioxododecanoic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C12H20O4/c1-10(13)6-2-3-7-11(14)8-4-5-9-12(15)16/h2-9H2,1H3,(H,15,16) INCHIAUX=OIAVTFGRDNUKCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108682 SCANS=6248 50.348721 1973.0 50.913799 2035.0 73.952377 2624.0 81.63195 2161.0 82.666023 1875.0 90.906288 2166.0 125.060997 2268.0 143.599747 2216.0 164.071838 2228.0 208.604828 8847.0 208.984207 4981.0 209.118195 9223.0 227.128891 78105.0 227.152893 4182.0 273.134521 9470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108683 PEPMASS=357.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Arachidic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) INCHIAUX=VKOBVWXKNCXXDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108683 SCANS=6249 51.416309 159552.0 54.650219 147536.0 55.054989 224491.0 67.054962 1223443.0 69.070427 314456.0 79.054817 311274.0 81.070412 3246532.0 83.086113 1372492.0 85.06498 195624.0 90.621819 155943.0 91.05471 200315.0 92.404182 175741.0 93.07045 1383059.0 95.085922 4010019.0 99.044197 358920.0 101.059967 367063.0 105.070267 1076360.0 107.0858 2642335.0 109.101547 3228231.0 119.085548 1670324.0 121.101257 2336717.0 123.080238 209771.0 123.117126 611515.0 127.075577 235219.0 131.085938 241725.0 131.496552 147576.0 133.101303 2099913.0 135.116776 3856400.0 137.096634 168442.0 137.132294 178588.0 141.090805 139139.0 145.10141 908108.0 147.116882 2924046.0 149.096161 631094.0 149.132599 3385416.0 153.091064 862655.0 159.116592 909565.0 161.132217 2817253.0 163.111572 212281.0 163.147751 1708726.0 167.106506 841767.0 169.100067 177925.0 173.132538 674243.0 175.147812 2377196.0 177.12706 692187.0 177.164215 696108.0 181.121826 1039724.0 185.131607 285818.0 185.456802 180565.0 187.147949 1256791.0 189.126328 258424.0 189.162811 1395285.0 193.121643 364288.0 195.137802 1790690.0 199.148453 307790.0 201.163345 1816699.0 203.144012 258940.0 203.178787 877870.0 207.137039 1268864.0 209.153351 364158.0 209.537811 643479.0 211.148468 1265313.0 213.16275 166955.0 215.179413 4247924.0 217.195251 573362.0 221.153412 3609396.0 223.168533 304058.0 225.164413 571943.0 227.175186 178843.0 229.158295 819266.0 229.194977 1569784.0 233.153687 215869.0 235.169006 1329523.0 241.194046 168486.0 243.175064 198883.0 243.210663 1580190.0 247.168488 3447544.0 249.18457 965566.0 257.227905 222754.0 261.184235 2716311.0 263.2005 222452.0 275.200165 2375084.0 297.258179 258692.0 301.215271 850509.0 320.362579 168437.0 321.257446 1805383.0 339.267548 4309001.0 357.278198 90267096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108684 PEPMASS=468.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro(2-pyridyl))-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindo l-3-yl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc(Cl)cn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H19Cl2N3O3/c1-14-19(12-23(30)28-22-10-7-17(26)13-27-22)20-11-18(32-2)8-9-21(20)29(14)24(31)15-3-5-16(25)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,28,30) INCHIAUX=FMBYXXBOTCCMFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108684 SCANS=6250 75.023232 16567.0 78.491859 3660.0 82.396263 4772.0 86.999893 63848.0 93.037773 4477.0 110.999603 21679.0 129.010757 20748.0 129.021149 325285.0 138.571274 5021.0 138.9944 8113921.0 139.419525 6744.0 151.279861 4034.0 153.021606 6878.0 154.987656 6708.0 155.000427 96972.0 171.03241 6494.0 174.091187 970421.0 184.074478 5901.0 202.085632 15811.0 225.76976 3751.0 248.99736 72227.0 267.008331 125494.0 270.066864 19738.0 297.055206 16321.0 310.073669 5870.0 311.293915 39516.0 312.077789 2256551.0 314.093719 114459.0 340.072327 142017.0 351.614136 4053.0 368.35141 52014.0 435.052155 44894.0 450.075897 266397.0 468.086823 7023233.0 468.438934 279002.0 470.719696 5258.0 928.997864 4775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108685 PEPMASS=466.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro(2-pyridyl))-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindo l-3-yl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc(Cl)cn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H19Cl2N3O3/c1-14-19(12-23(30)28-22-10-7-17(26)13-27-22)20-11-18(32-2)8-9-21(20)29(14)24(31)15-3-5-16(25)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,28,30) INCHIAUX=FMBYXXBOTCCMFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108685 SCANS=6251 54.42062 2108.0 55.515259 2679.0 73.96434 2761.0 111.000443 5555.0 118.777779 2484.0 127.006653 129348.0 136.224548 3379.0 157.052963 3141.0 158.060486 34958.0 184.040649 11112.0 199.063446 29631.0 255.045685 31310.0 260.641022 2554.0 264.993317 4406.0 266.036987 4731.0 267.046112 31611.0 269.029419 4004.0 269.061157 30176.0 270.069519 11852.0 279.045074 23710.0 282.03241 34795.0 282.069672 11493.0 294.06955 16036.0 295.040405 14001.0 297.055969 95430.0 301.050903 9771.0 310.064606 12293.0 312.079926 95463.0 323.035736 4729.0 329.04837 4652.0 338.05896 157363.0 386.997131 2617.0 388.037811 3911.0 466.072815 666843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108686 PEPMASS=490.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro(2-pyridyl))-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindo l-3-yl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc(Cl)cn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H19Cl2N3O3/c1-14-19(12-23(30)28-22-10-7-17(26)13-27-22)20-11-18(32-2)8-9-21(20)29(14)24(31)15-3-5-16(25)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,28,30) INCHIAUX=FMBYXXBOTCCMFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108686 SCANS=6252 51.423458 2322.0 53.58807 2393.0 59.845909 2399.0 60.7701 2978.0 64.209259 2615.0 80.181747 2604.0 82.399658 3489.0 118.655434 2799.0 129.197098 2586.0 139.488205 2640.0 142.767807 3109.0 148.572205 2765.0 169.416245 2674.0 208.964005 7488.0 305.778748 2433.0 354.40509 2386.0 490.068909 1201875.0 490.341522 16228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108687 PEPMASS=502.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro(2-pyridyl))-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindo l-3-yl}acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc(Cl)cn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H19Cl2N3O3/c1-14-19(12-23(30)28-22-10-7-17(26)13-27-22)20-11-18(32-2)8-9-21(20)29(14)24(31)15-3-5-16(25)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,28,30) INCHIAUX=FMBYXXBOTCCMFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108687 SCANS=6253 50.21521 2787.0 78.283096 2426.0 118.672363 2724.0 127.006897 10487.0 127.300972 2442.0 127.758667 2439.0 129.003494 4976.0 131.431137 2847.0 136.223282 2770.0 154.990311 11828.0 155.007812 9532.0 156.98732 13015.0 192.416885 2671.0 207.621948 14374.0 247.028717 3085.0 297.055603 3274.0 303.712891 2700.0 330.054749 6281.0 332.051208 10220.0 346.067719 12105.0 365.894196 3734.0 366.141724 3467.0 406.66629 2634.0 466.070709 40793.0 501.980988 5031.0 502.0578 5114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108688 PEPMASS=388.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C21H25NO6/c1-11-17(21(24)28-5)18(19-13(22-11)7-6-8-14(19)23)12-9-15(25-2)20(27-4)16(10-12)26-3/h9-10,18,22H,6-8H2,1-5H3 INCHIAUX=OQVPVEPWRLNVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108688 SCANS=6254 52.533321 3695.0 54.611969 3453.0 55.181759 3096.0 55.416248 3049.0 56.697449 2693.0 59.248051 3104.0 66.768967 3873.0 73.86264 3443.0 73.880592 3419.0 99.104233 3319.0 141.190292 3852.0 143.237091 3433.0 160.075516 86617.0 161.083267 26623.0 175.098984 18407.0 188.07045 475936.0 209.093094 13294.0 220.09671 13135330.0 220.952042 4514.0 221.09906 7002.0 298.108063 4089.0 312.120667 5165.0 326.100891 17259.0 356.148621 183094.0 388.175201 28569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108689 PEPMASS=386.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C21H25NO6/c1-11-17(21(24)28-5)18(19-13(22-11)7-6-8-14(19)23)12-9-15(25-2)20(27-4)16(10-12)26-3/h9-10,18,22H,6-8H2,1-5H3 INCHIAUX=OQVPVEPWRLNVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108689 SCANS=6255 52.43811 2811.0 56.625149 2570.0 64.26342 3167.0 65.002892 5763.0 68.998001 3088.0 81.034393 12219.0 82.00592 6872.0 82.446167 3708.0 93.034348 3413.0 95.013771 3731.0 96.993309 6508.0 97.02951 26917.0 99.009499 3648.0 104.345612 3821.0 109.029701 16865.0 110.000816 41220.0 112.987251 6531.0 123.008469 6028.0 123.045349 5356.0 124.987984 4769.0 125.024498 47461.0 125.995956 68706.0 134.062256 3153.0 137.024429 88882.0 137.995926 67258.0 138.031647 5774.0 139.003891 12197.0 140.012177 6823.0 141.019516 41087.0 142.065994 4178.0 148.04071 5830.0 148.077103 30282.0 149.048538 12638.0 153.01947 71228.0 153.055862 187984.0 153.990738 41419.0 155.035049 20326.0 158.061157 25309.0 160.07666 43375.0 160.869736 3051.0 162.056366 12115.0 163.06395 14465.0 164.071396 32269.0 168.042923 37845.0 169.014175 7033.0 174.056442 4988.0 174.092041 16029.0 190.087646 14686.0 191.059677 6193.0 203.059036 85739.0 204.064911 4459.0 209.081497 3283.0 211.061768 5241.0 212.084534 6041.0 216.066437 3750.0 217.767792 3501.0 218.082413 800525.0 235.048462 40372.0 280.098328 11854.0 281.069946 4309.0 282.077759 13917.0 292.060547 6257.0 294.077362 5252.0 296.092987 75307.0 297.100494 66518.0 299.080536 3606.0 300.086761 3949.0 309.064514 20766.0 310.109039 17097.0 312.124359 149625.0 314.103333 57252.0 315.111389 33312.0 324.088013 112958.0 325.094971 26201.0 326.103333 6924.0 338.104034 7260.0 339.11084 24584.0 340.119873 82679.0 341.090118 14375.0 354.135071 32661.0 356.114349 122868.0 370.125244 4037.0 371.137726 127956.0 386.161377 5263117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108690 PEPMASS=410.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C21H25NO6/c1-11-17(21(24)28-5)18(19-13(22-11)7-6-8-14(19)23)12-9-15(25-2)20(27-4)16(10-12)26-3/h9-10,18,22H,6-8H2,1-5H3 INCHIAUX=OQVPVEPWRLNVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108690 SCANS=6256 82.431671 3894.0 104.29409 4301.0 106.636887 3318.0 115.311577 3170.0 115.504913 3472.0 266.017975 3880.0 380.109253 12885.0 389.205841 4117.0 394.123718 4928.0 395.131958 40419.0 410.156616 10413319.0 412.313141 4092.0 428.167267 192888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108691 PEPMASS=422.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C21H25NO6/c1-11-17(21(24)28-5)18(19-13(22-11)7-6-8-14(19)23)12-9-15(25-2)20(27-4)16(10-12)26-3/h9-10,18,22H,6-8H2,1-5H3 INCHIAUX=OQVPVEPWRLNVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108691 SCANS=6257 50.72057 2489.0 56.378349 2249.0 68.528137 2370.0 75.189003 2860.0 82.452873 3670.0 92.439751 4152.0 94.884972 2706.0 97.029381 2623.0 112.796577 2347.0 125.994621 2583.0 130.449875 2965.0 135.691483 2505.0 153.018585 2841.0 153.056 15496.0 168.04213 3104.0 203.059143 4461.0 211.064499 3273.0 213.678192 2792.0 218.082352 70195.0 312.123016 18356.0 315.111511 4657.0 340.119934 3095.0 356.114777 12160.0 371.138824 13939.0 386.161377 719348.0 422.138641 20628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108692 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-3-10-6-4-5-7-11(10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JGNWJKYXIYCHLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108692 SCANS=6258 52.459709 2632.0 70.771233 2506.0 78.798973 2598.0 80.894913 2735.0 83.004311 3172.0 91.09565 2562.0 104.285233 3180.0 106.065002 14506.0 130.064743 5740.0 134.05986 18876.0 134.096146 18688.0 144.080627 25342.0 145.088531 21197.0 151.062042 5466.0 159.065506 4304.0 160.075668 3624.0 163.061584 5023.0 181.017441 113971.0 186.68161 3464.0 194.023346 3558.0 195.033218 710717.0 223.028 5513228.0 236.060989 4576.0 297.068573 2940.0 326.10553 71278.0 344.116608 644608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108693 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-3-10-6-4-5-7-11(10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JGNWJKYXIYCHLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108693 SCANS=6259 57.975288 5793.0 79.030083 11361.0 104.068352 2733.0 104.309486 3206.0 106.040977 3283.0 115.446068 3220.0 118.678093 3365.0 127.471527 2868.0 134.023514 4010.0 145.077408 3662.0 149.046921 1104225.0 150.782486 3159.0 152.028503 28598.0 159.069214 15115.0 162.055466 4237.0 164.054352 4221.0 165.042023 94893.0 179.004028 5797.0 180.011322 1211170.0 181.01915 845299.0 192.049088 364079.0 193.019302 54548.0 195.034805 298446.0 221.014114 262953.0 232.636581 3293.0 268.120544 227855.0 271.102448 3118.0 284.097076 3498.0 299.097015 34177.0 342.103271 2811101.0 353.36441 3076.0 363.490448 3374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108694 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-3-10-6-4-5-7-11(10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JGNWJKYXIYCHLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108694 SCANS=6260 67.346321 3002.0 82.404457 3512.0 92.385178 3805.0 173.042755 46056.0 195.033554 4905.0 204.007263 194790.0 205.015762 15409.0 213.038361 12576.0 216.04512 28554.0 217.014938 19163.0 223.029144 4907.0 245.009674 121664.0 273.174866 3174.0 365.574249 40311.0 366.098999 10238716.0 444.616364 3934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108695 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-3-10-6-4-5-7-11(10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JGNWJKYXIYCHLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108695 SCANS=6261 50.39938 2597.0 54.270081 3174.0 55.58643 2834.0 82.41745 3532.0 92.398613 2929.0 115.546783 2891.0 144.059067 3011.0 149.04689 53701.0 158.008011 4416.0 180.011017 64481.0 181.018829 46444.0 192.049225 12492.0 195.035385 6364.0 208.298447 5971.0 208.319077 12538.0 221.014587 12565.0 268.120667 5307.0 342.103027 390225.0 368.395721 3106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108696 PEPMASS=369.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-{N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3c(C)ccc(F)c23)cc1 INCHI=InChI=1S/C21H21FN2O3/c1-12-4-9-17(22)18-16(13(2)24-19(12)18)10-11-23-20(25)14-5-7-15(8-6-14)21(26)27-3/h4-9,24H,10-11H2,1-3H3,(H,23,25) INCHIAUX=IGRYTYLFEVLZJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108696 SCANS=6262 53.967442 2628.0 136.243561 3529.0 149.063583 5293.0 163.038483 136325.0 164.086487 4857.0 165.043045 3376.0 170.096039 5096.0 175.078629 65597.0 180.064789 5407.0 188.230499 2602.0 189.093063 4771.0 190.102264 2949075.0 206.080658 150688.0 222.512955 3277.0 349.155762 6065.0 369.021118 12270.0 369.159973 582716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108697 PEPMASS=391.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-{N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3c(C)ccc(F)c23)cc1 INCHI=InChI=1S/C21H21FN2O3/c1-12-4-9-17(22)18-16(13(2)24-19(12)18)10-11-23-20(25)14-5-7-15(8-6-14)21(26)27-3/h4-9,24H,10-11H2,1-3H3,(H,23,25) INCHIAUX=IGRYTYLFEVLZJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108697 SCANS=6263 59.642872 2559.0 92.405411 2738.0 97.728867 2758.0 149.023087 20327.0 228.174179 2886.0 278.402222 2654.0 347.208313 2983.0 391.141693 3963968.0 409.147125 3101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108698 PEPMASS=367.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-{N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3c(C)ccc(F)c23)cc1 INCHI=InChI=1S/C21H21FN2O3/c1-12-4-9-17(22)18-16(13(2)24-19(12)18)10-11-23-20(25)14-5-7-15(8-6-14)21(26)27-3/h4-9,24H,10-11H2,1-3H3,(H,23,25) INCHIAUX=IGRYTYLFEVLZJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108698 SCANS=6264 54.58791 2841.0 57.985748 2445.0 66.759262 2937.0 69.53801 2382.0 82.417267 3658.0 121.029282 11411.0 149.083359 2508.0 159.966751 2525.0 162.072693 11106.0 163.593872 2505.0 178.050858 514919.0 192.067764 4589.0 208.834106 11073.0 208.854248 3899.0 215.398499 2703.0 279.714874 2723.0 280.050262 3290.0 313.455261 2560.0 319.506226 2458.0 323.157166 14416.0 326.985474 5207.0 329.047699 11389.0 333.028992 3230.0 346.993713 4133.0 366.977692 90628.0 367.146179 1779689.0 497.798492 3250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108699 PEPMASS=413.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-{N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3c(C)ccc(F)c23)cc1 INCHI=InChI=1S/C21H21FN2O3/c1-12-4-9-17(22)18-16(13(2)24-19(12)18)10-11-23-20(25)14-5-7-15(8-6-14)21(26)27-3/h4-9,24H,10-11H2,1-3H3,(H,23,25) INCHIAUX=IGRYTYLFEVLZJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108699 SCANS=6265 50.381329 2397.0 56.497799 2580.0 87.728973 2457.0 106.422127 2452.0 107.357117 2262.0 117.634789 2465.0 134.147018 2395.0 168.990417 3135.0 174.066086 2781.0 178.05011 22759.0 192.989822 5459.0 220.690964 2472.0 220.715714 2198.0 242.986633 5572.0 256.690979 2724.0 306.980957 4791.0 321.570404 2524.0 367.145752 114776.0 368.984589 3501.0 372.973999 3617.0 392.975403 32365.0 412.97525 88268.0 413.126801 3746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108700 PEPMASS=471.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST086022 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH+]c(O)c(CN(CC3CCCO3)[S+](=O)([O-])c3cccc4nsnc34)cc2c1 INCHI=InChI=1S/C22H22N4O4S2/c1-14-7-8-18-15(10-14)11-16(22(27)23-18)12-26(13-17-4-3-9-30-17)32(28,29)20-6-2-5-19-21(20)25-31-24-19/h2,5-8,10-11,17H,3-4,9,12-13H2,1H3,(H-,23,27,28,29)/p+1 INCHIAUX=FROWBEJFMUEXFK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108700 SCANS=6266 63.023861 3973.0 67.386017 3554.0 82.679382 4252.0 85.064796 7207.0 98.059807 16741.0 115.054413 5972.0 117.069618 4926.0 128.061996 6006.0 129.069611 22482.0 132.043274 4868.0 142.065628 8279.0 143.072556 16174.0 144.080673 592829.0 154.065063 4808.0 157.052277 18477.0 160.076019 32540.0 165.054489 25169.0 171.492477 7309.0 172.075546 15594357.0 172.662949 7449.0 174.091293 94273.0 190.085892 45620.0 213.10202 213357.0 213.125046 7232.0 217.133179 7369.0 232.133224 9655.0 387.055817 36252.0 468.490723 3944.0 471.11499 4218822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108701 PEPMASS=493.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST086022 CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH+]c(O)c(CN(CC3CCCO3)[S+](=O)([O-])c3cccc4nsnc34)cc2c1 INCHI=InChI=1S/C22H22N4O4S2/c1-14-7-8-18-15(10-14)11-16(22(27)23-18)12-26(13-17-4-3-9-30-17)32(28,29)20-6-2-5-19-21(20)25-31-24-19/h2,5-8,10-11,17H,3-4,9,12-13H2,1H3,(H-,23,27,28,29)/p+1 INCHIAUX=FROWBEJFMUEXFK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108701 SCANS=6267 54.783749 21084.0 58.197941 3677.0 65.286667 3760.0 73.963783 5108.0 74.163467 3960.0 76.527512 3469.0 82.410057 3907.0 92.38298 4623.0 92.390091 6920.0 93.120758 3834.0 96.845596 3705.0 98.524193 5525.0 104.192818 4401.0 120.042419 9306.0 130.065765 5113.0 144.080353 18688.0 165.054443 21276.0 172.075577 377244.0 186.009689 9071.0 194.057495 1262345.0 195.066223 9032.0 209.066879 6859.0 210.053009 4906.0 210.802261 5016.0 223.083984 2630923.0 249.971481 76511.0 293.125549 270528.0 320.013733 10058.0 322.028564 148074.0 397.713165 4864.0 478.075592 5635.0 493.096985 16286973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108702 PEPMASS=469.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST086022 CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH+]c(O)c(CN(CC3CCCO3)[S+](=O)([O-])c3cccc4nsnc34)cc2c1 INCHI=InChI=1S/C22H22N4O4S2/c1-14-7-8-18-15(10-14)11-16(22(27)23-18)12-26(13-17-4-3-9-30-17)32(28,29)20-6-2-5-19-21(20)25-31-24-19/h2,5-8,10-11,17H,3-4,9,12-13H2,1H3,(H-,23,27,28,29)/p+1 INCHIAUX=FROWBEJFMUEXFK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108702 SCANS=6268 55.879509 2896.0 59.948471 2797.0 63.96199 4926.0 64.969963 15263.0 72.276299 2741.0 135.002304 39241.0 136.243301 2573.0 138.436371 2778.0 150.012863 28010.0 150.997421 39149.0 153.01297 30156.0 163.020981 24715.0 166.588577 3057.0 198.964264 360164.0 212.398315 3741.0 226.982819 6186.0 234.07077 114196.0 269.130371 26766.0 298.032654 538070.0 301.264435 2903.0 306.070526 3286.0 320.075836 6186.0 350.307281 2893.0 405.139221 303316.0 469.100983 749256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108703 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rotenone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108703 SCANS=6269 62.040699 3259.0 70.717453 3309.0 72.076508 2897.0 73.038239 3698.0 82.388412 3034.0 85.664528 3232.0 92.371773 3680.0 101.502899 3064.0 109.064308 12522.0 124.05162 29550.0 133.064743 7902.0 135.043869 24234.0 139.075134 215661.0 147.043884 17050.0 147.080093 48475.0 151.036621 3602.0 151.074753 37446.0 153.053925 7711.0 155.070084 17244.0 159.043686 4340.0 161.022827 12976.0 161.059021 32606.0 162.067307 29238.0 163.075058 4168.0 165.054092 4670.0 165.090195 23694.0 167.070053 270361.0 171.079697 5930.0 175.038788 13034.0 175.075134 7649.0 176.046387 4720.0 177.05484 25285.0 178.061722 27451.0 179.069931 268140.0 181.04924 5795.0 184.035507 3124.0 185.060394 10276.0 185.095413 12729.0 189.090668 196632.0 189.110077 7225.0 191.069855 160570.0 192.077698 779791.0 193.050766 3385.0 193.085251 117115.0 195.065018 8895.0 195.080505 112597.0 198.067291 44195.0 201.088821 4023.0 203.069916 430516.0 207.064102 3909.0 213.090591 959575.0 215.106964 7356.0 215.138992 3099.0 217.085007 4303.0 219.043137 3096.0 219.06543 30428.0 220.071533 22526.0 223.074417 6500.0 229.085846 12200.0 241.085419 204165.0 321.111847 6473.0 327.086761 4372.0 336.137238 3231.0 343.719818 3800.0 364.13089 5327.0 367.153046 137296.0 377.136993 29491.0 380.124756 13819.0 393.120026 6310.0 395.148071 5681421.0 395.256653 426435.0 397.194275 5744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108704 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rotenone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108704 SCANS=6270 50.461899 2488.0 61.32832 2433.0 66.649712 2533.0 76.941887 2749.0 90.767517 2799.0 113.407593 3119.0 124.051758 5070.0 135.043915 6047.0 139.075363 59946.0 147.044434 4460.0 147.080582 14580.0 147.187546 2315.0 148.051987 2898.0 151.075317 17416.0 153.054718 4010.0 155.07077 9892.0 161.022537 5385.0 161.059601 4837.0 162.067429 4139.0 165.091171 10874.0 167.070129 60572.0 171.080353 4108.0 175.075409 3834.0 177.054108 10935.0 178.062927 3996.0 179.070206 64020.0 185.095978 2754.0 189.090729 44038.0 191.070267 41698.0 192.077911 189245.0 193.085632 24254.0 195.080688 34652.0 198.067276 15220.0 203.06987 107030.0 213.090805 255371.0 220.072754 10474.0 223.076843 2587.0 241.08606 49869.0 327.081329 2866.0 367.153992 44837.0 377.137878 3205.0 380.122528 3244.0 395.148438 1397559.0 395.258331 60995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108705 PEPMASS=417.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rotenone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108705 SCANS=6271 71.683678 2492.0 129.258575 2571.0 311.163696 18096.0 374.413696 2852.0 402.106781 4562.0 417.130157 2839011.0 435.140686 160830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108706 PEPMASS=417.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rotenone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108706 SCANS=6272 56.1413 2790.0 62.318218 3131.0 73.945541 4048.0 77.852119 2529.0 83.198303 3184.0 152.361404 2864.0 156.181213 2771.0 157.954758 3565.0 160.038544 2887.0 178.955292 2926.0 230.532196 2845.0 402.107788 13078.0 404.96405 3156.0 417.129883 5269689.0 424.221985 3817.0 435.140686 235693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108707 PEPMASS=393.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rotenone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108707 SCANS=6273 53.093979 2250.0 61.205299 2291.0 66.126587 2230.0 66.744034 3101.0 67.422653 2197.0 74.917908 1941.0 82.399078 2746.0 89.714249 2301.0 155.072083 2519.0 157.066147 3073.0 158.157394 2604.0 158.947906 2776.0 161.024628 14564.0 176.047348 3215.0 201.055695 16421.0 203.166046 2763.0 218.112701 2176.0 256.91037 12656.0 295.827576 2498.0 303.733398 2884.0 324.899445 12158.0 363.087738 16838.0 378.111481 10717.0 393.135529 156115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108708 PEPMASS=550.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}carbamoyl)meth ylthio]pyridine-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSc2ncccc2C(=O)O)cc1OC INCHI=InChI=1S/C28H27N3O7S/c1-35-22-11-16-7-9-29-21(19(16)13-24(22)37-3)10-17-12-23(36-2)25(38-4)14-20(17)31-26(32)15-39-27-18(28(33)34)6-5-8-30-27/h5-9,11-14H,10,15H2,1-4H3,(H,31,32)(H,33,34) INCHIAUX=BJVAIYSAEBZQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108708 SCANS=6274 61.123699 25945.0 66.743881 4764.0 73.711456 5253.0 76.860939 5129.0 78.034027 5931.0 82.147957 5736.0 96.044563 21293.0 109.192627 5767.0 110.005836 5953.0 124.021538 923963.0 138.000793 1175710.0 138.055084 35300.0 142.031998 40033.0 149.984192 5705.0 152.016434 1365870.0 153.078217 104469.0 166.086548 20910.0 168.011322 5033553.0 168.175995 4833.0 171.067978 69712.0 187.061844 6453.0 188.575485 5406.0 190.085938 46452.0 195.300613 6874.0 196.00621 8604889.0 202.086136 2771894.0 203.093719 173753.0 243.11145 6213.0 287.08255 8145.0 301.096588 45728.0 302.104034 80262.0 307.118103 30296.0 309.125 7041.0 315.041351 7627.0 315.077423 7367.0 315.11261 13041.0 322.106812 31968.0 323.140411 88403.0 324.123322 49007.0 325.11795 50058.0 330.098511 61171.0 331.107391 123980.0 333.123077 12221.0 337.128784 28832.0 338.137817 57826.0 339.132721 83182.0 340.141144 107038.0 343.072998 26973.0 345.122894 693873.0 346.13092 239171.0 347.101776 137949.0 347.145081 8789.0 354.154694 5797.0 355.164673 9567569.0 361.117798 156955.0 362.125519 32017.0 365.11087 31855.0 366.117767 8693.0 367.127136 8034.0 377.148895 1076505.0 381.143707 248946.0 395.160492 27904.0 476.176697 5824.0 506.174988 65873.0 532.152893 25139.0 535.136658 8418.0 546.76355 5784.0 546.84906 9269.0 550.163757 17507588.0 553.507751 11529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108709 PEPMASS=548.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}carbamoyl)meth ylthio]pyridine-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSc2ncccc2C(=O)O)cc1OC INCHI=InChI=1S/C28H27N3O7S/c1-35-22-11-16-7-9-29-21(19(16)13-24(22)37-3)10-17-12-23(36-2)25(38-4)14-20(17)31-26(32)15-39-27-18(28(33)34)6-5-8-30-27/h5-9,11-14H,10,15H2,1-4H3,(H,31,32)(H,33,34) INCHIAUX=BJVAIYSAEBZQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108709 SCANS=6275 58.19194 2928.0 72.974983 45647.0 77.706444 2936.0 78.356796 3818.0 81.043243 3343.0 84.365479 2606.0 85.848282 2750.0 93.045967 25118.0 94.02977 62936.0 95.211609 3153.0 104.308342 5321.0 110.007057 240577.0 114.739113 2934.0 123.014587 6620.0 124.022636 104727.0 138.002106 15960.0 150.001999 639280.0 198.043701 59042.0 205.022232 5261.0 219.03714 5864.0 220.043961 23684.0 292.060486 6422.0 293.061005 5369.0 306.079041 3585.0 307.085754 24601.0 308.080261 48116.0 322.107513 4689.0 323.10379 149877.0 338.127106 48069.0 339.134399 4574.0 349.07901 6322.0 350.09079 41575.0 353.151245 61549.0 365.114868 67487.0 379.131531 4408.0 386.11673 5955.0 400.130432 114585.0 415.154694 81319.0 416.162109 104679.0 430.177246 288492.0 456.156982 3408.0 472.13562 4884.0 474.168427 82636.0 489.135986 17389.0 504.16037 778539.0 516.12854 5910.0 548.150452 613427.0 561.333313 3574.0 566.039062 3496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108710 PEPMASS=275.586 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}carbamoyl)meth ylthio]pyridine-3-carboxylic acid CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSc2ncccc2C(=O)O)cc1OC INCHI=InChI=1S/C28H27N3O7S/c1-35-22-11-16-7-9-29-21(19(16)13-24(22)37-3)10-17-12-23(36-2)25(38-4)14-20(17)31-26(32)15-39-27-18(28(33)34)6-5-8-30-27/h5-9,11-14H,10,15H2,1-4H3,(H,31,32)(H,33,34) INCHIAUX=BJVAIYSAEBZQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108710 SCANS=6276 51.417931 2141.0 51.668991 2611.0 54.196411 2286.0 58.103821 2316.0 65.923058 2120.0 82.40097 2676.0 89.116867 2266.0 104.288773 2503.0 138.000809 222527.0 139.003967 4021.0 153.078171 2835.0 157.788849 2891.0 168.011368 431506.0 169.014328 15184.0 171.067535 9833.0 177.078766 12523.0 184.086472 11153.0 189.686813 2511.0 196.006287 674569.0 197.009964 18112.0 202.086349 157275.0 203.093414 22316.0 208.882233 4155.0 211.984192 6071.0 221.177872 2754.0 226.893616 4808.0 245.575333 36801.0 246.075699 3061.0 252.582901 129724.0 252.872833 19032.0 253.084259 20119.0 266.580109 121037.0 267.082214 11221.0 275.585541 61536.0 276.087158 9482.0 316.639099 2759.0 323.136993 3966.0 340.141479 4837.0 355.164703 874994.0 356.168701 73430.0 365.150177 18511.0 367.164825 31607.0 368.165588 3014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108711 PEPMASS=327.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-chlorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2)N1 INCHI=InChI=1S/C18H15ClN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23) INCHIAUX=PWUCZOIMMZEDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108711 SCANS=6277 59.60704 3445.0 74.023972 270352.0 98.984123 37171.0 117.056236 3587.0 118.064934 21608.0 125.015053 63102.0 130.065018 349620.0 140.025818 28935.0 142.064713 5877.0 144.080704 53744.0 145.075562 12877.0 146.059891 175361.0 149.014786 3229.0 152.025696 47001.0 152.69194 3695.0 154.04126 14557.0 155.821533 3405.0 158.084152 24420.0 159.091522 80451.0 166.041672 4889.0 170.05957 4960.0 174.991577 18025.0 188.070358 528103.0 198.031494 132989.0 198.052094 4969.0 204.080505 27294.0 205.088531 17060.0 217.088394 38669.0 218.096115 618287.0 219.103928 259863.0 222.590851 3605.0 231.104614 4266.0 239.048416 6194.0 240.057053 671136.0 242.073273 33967.0 252.056778 82808.0 253.03157 5403.0 253.064697 128054.0 254.072708 7764276.0 255.127701 6577.0 266.071991 33689.0 281.058044 6635.0 281.08429 25970.0 283.099091 150742.0 310.061127 13384.0 327.088959 2722592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108712 PEPMASS=325.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(4-chlorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2)N1 INCHI=InChI=1S/C18H15ClN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23) INCHIAUX=PWUCZOIMMZEDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108712 SCANS=6278 61.408852 2524.0 63.58778 2403.0 72.008827 128546.0 80.364403 2655.0 82.408417 2871.0 92.050537 45047.0 92.385902 4863.0 116.050636 1410107.0 125.016487 46582.0 130.212173 3058.0 144.082001 3651.0 150.011444 5677.0 156.069412 91917.0 169.077515 14565.0 196.017273 257461.0 239.050797 38498.0 252.058838 83878.0 253.053986 26023.0 254.074417 69074.0 264.058533 51561.0 279.069794 51623.0 281.085236 461962.0 325.075165 967593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108713 PEPMASS=371.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(4-chlorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2)N1 INCHI=InChI=1S/C18H15ClN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23) INCHIAUX=PWUCZOIMMZEDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108713 SCANS=6279 55.095058 2037.0 66.214363 1985.0 77.610184 2060.0 80.709923 2094.0 91.486313 2505.0 116.050797 13258.0 139.971161 2293.0 185.419693 2519.0 210.129028 4640.0 265.374176 2347.0 281.086334 9321.0 303.245514 3377.0 320.910492 2469.0 325.074951 35806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108714 PEPMASS=345.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC INCHI=InChI=1S/C17H18N2O6/c1-23-14-8-11(9-15(24-2)16(14)25-3)10-18-17(20)12-4-6-13(7-5-12)19(21)22/h4-9H,10H2,1-3H3,(H,18,20) INCHIAUX=YFGQYAGVKLHWNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108714 SCANS=6280 56.5853 3044.0 66.743843 2968.0 76.068367 3003.0 82.403084 3705.0 82.60363 3862.0 92.026382 26851.0 93.034119 3568.0 95.01371 25256.0 108.021698 38691.0 118.66066 3921.0 122.02462 1693758.0 132.045166 4304.0 136.004044 4765.0 138.019348 59958.0 140.035172 37470.0 149.096893 279821.0 150.020386 4441.0 150.100266 351036.0 151.103439 46575.0 152.105377 21714.0 153.019409 6881.0 155.9561 3310.0 162.055008 5981.0 164.035095 5795.0 165.042801 127363.0 166.014404 165807.0 168.014465 22584.0 168.042877 3939.0 168.989334 54013.0 169.015396 3382.0 178.050751 158120.0 179.058548 13161.0 180.06636 661625.0 192.031372 56143.0 192.066666 20304.0 193.037674 33937.0 194.030212 279641.0 195.033585 178962.0 206.045456 4128.0 207.053391 13269.0 212.014084 5291.0 222.076706 65600.0 280.982422 213500.0 300.038727 64717.0 301.083832 5164.0 315.061768 131158.0 317.112701 4294.0 324.972748 16485.0 329.077271 129658.0 330.085022 41196.0 345.108002 6072500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108715 PEPMASS=391.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC INCHI=InChI=1S/C17H18N2O6/c1-23-14-8-11(9-15(24-2)16(14)25-3)10-18-17(20)12-4-6-13(7-5-12)19(21)22/h4-9H,10H2,1-3H3,(H,18,20) INCHIAUX=YFGQYAGVKLHWNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108715 SCANS=6281 66.747269 3056.0 77.155708 3189.0 85.771317 2860.0 85.835243 3100.0 92.026443 5807.0 95.013702 4761.0 108.021538 11956.0 112.985046 12297.0 122.024513 604092.0 138.019684 13552.0 140.035767 10564.0 157.976624 3085.0 165.04277 16370.0 166.014053 46544.0 178.050522 31906.0 179.058182 4432.0 180.066086 252917.0 192.029495 12692.0 207.054321 4767.0 222.077072 23054.0 230.663483 3176.0 254.836502 2741.0 266.985565 12620.0 280.981506 3860.0 286.992615 3905.0 291.565399 3355.0 300.039032 6638.0 315.062195 56334.0 329.078979 25503.0 329.170898 2705.0 330.086609 6513.0 345.108826 3332396.0 346.976776 3835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108716 PEPMASS=347.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC INCHI=InChI=1S/C17H18N2O6/c1-23-14-8-11(9-15(24-2)16(14)25-3)10-18-17(20)12-4-6-13(7-5-12)19(21)22/h4-9H,10H2,1-3H3,(H,18,20) INCHIAUX=YFGQYAGVKLHWNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108716 SCANS=6282 57.070358 19246.0 61.43222 3521.0 66.73629 4463.0 71.55188 3390.0 80.947906 7335.0 88.466507 3308.0 91.054268 14771.0 104.27504 4507.0 106.041977 4653.0 123.080338 8187.0 136.051147 38358.0 137.058838 5774.0 138.067093 8006.0 148.051514 56799.0 149.059006 4570.0 150.018433 31509.0 151.039169 3576.0 153.091248 7447.0 155.338654 3958.0 165.054916 4460.0 166.017975 23113.0 166.062042 456779.0 167.021103 7712.0 168.013428 159491.0 168.028168 7972.0 169.020844 104868.0 170.028641 69825.0 171.033691 27955.0 179.018799 6450.0 180.021912 6456.0 180.440079 3719.0 180.45784 14372.0 181.085526 8797782.0 181.717117 13239.0 194.049271 39479.0 195.051743 67979.0 196.044525 562840.0 197.048065 406477.0 263.057709 5716.0 290.087036 36570.0 291.089813 111550.0 315.097015 3828.0 319.121704 22396.0 345.486938 4378.0 347.152588 4913319.0 348.833832 5360.0 375.703644 4290.0 439.758636 3903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108717 PEPMASS=346.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC INCHI=InChI=1S/C17H18N2O6/c1-23-14-8-11(9-15(24-2)16(14)25-3)10-18-17(20)12-4-6-13(7-5-12)19(21)22/h4-9H,10H2,1-3H3,(H,18,20) INCHIAUX=YFGQYAGVKLHWNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108717 SCANS=6283 57.07024 49752.0 62.298969 3210.0 64.959717 2853.0 78.803291 3253.0 82.392067 4528.0 120.020378 3976.0 121.064636 5892.0 121.100327 4279.0 136.060944 4877.0 136.75647 3656.0 139.075577 5649.0 150.018402 147086.0 150.054184 4421.0 154.022766 6354.0 166.017883 102762.0 167.023026 74383.0 167.06955 26545.0 168.013504 454446.0 168.029968 45217.0 169.020981 213030.0 169.033752 24160.0 169.085785 7322.0 170.029129 134825.0 177.127472 6211.0 179.01857 25904.0 181.072266 15334.0 181.086502 16300.0 194.049255 323883.0 195.052063 356359.0 196.044632 1831389.0 196.096313 118776.0 209.039719 7414.0 256.046204 14336.0 262.055115 27417.0 289.094025 55471.0 290.087067 346029.0 299.065247 4804.0 301.117401 29419.0 313.081512 8071.0 315.096741 73283.0 318.119019 59227.0 329.111847 46146.0 331.091309 80377.0 344.490845 6771.0 346.152161 11124559.0 347.824738 14367.0 513.954407 3575.0 667.420959 3908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108718 PEPMASS=476.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-1-benzyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyri dine-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C25H27NO7/c1-29-20-11-17(12-21(30-2)23(20)31-3)22-18(24(27)32-4)14-26(15-19(22)25(28)33-5)13-16-9-7-6-8-10-16/h6-12,14-15,22H,13H2,1-5H3 INCHIAUX=QBGLQLKLSKZRQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108718 SCANS=6284 53.506519 3113.0 54.507629 2763.0 55.121071 3192.0 60.976822 2907.0 64.829903 3253.0 66.739868 3507.0 74.803886 3728.0 82.390427 3446.0 92.369652 3859.0 93.809212 3015.0 115.35096 3466.0 125.09227 2868.0 136.20105 3053.0 162.957443 3925.0 170.370361 3156.0 192.882812 4257.0 402.135071 5447.0 461.141052 45767.0 466.635956 3692.0 476.167999 8732254.0 494.178589 200904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108719 PEPMASS=422.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}propa namide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H31N3O3/c1-16(2)20-10-9-17(3)13-24(20)31-12-11-26-25(30)23(28-18(4)29)14-19-15-27-22-8-6-5-7-21(19)22/h5-10,13,15-16,23,27H,11-12,14H2,1-4H3,(H,26,30)(H,28,29) INCHIAUX=CPAITHGIZYENCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108719 SCANS=6285 58.810219 2645.0 62.526329 2980.0 67.913063 2732.0 109.064552 27791.0 130.064819 64225.0 132.080841 32873.0 135.081253 3323.0 143.081238 17709.0 144.080902 4661.0 151.110947 30769.0 152.106689 17059.0 155.081467 12417.0 156.0793 3153.0 158.08342 3749.0 159.091385 588235.0 160.075424 16755.0 167.08754 3246.0 169.075699 46429.0 170.05957 67094.0 170.074539 4980.0 183.091461 31962.0 184.074966 23947.0 187.086258 244859.0 188.070602 26803.0 194.15361 1981525.0 201.101837 764475.0 211.086502 38214.0 229.096664 922591.0 235.180099 6600.0 272.138824 17407.0 283.873444 3918.0 347.780975 3016.0 352.528351 3760.0 363.203613 5706.0 380.230438 11387.0 404.233002 5524.0 422.242615 291992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108720 PEPMASS=444.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}propa namide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H31N3O3/c1-16(2)20-10-9-17(3)13-24(20)31-12-11-26-25(30)23(28-18(4)29)14-19-15-27-22-8-6-5-7-21(19)22/h5-10,13,15-16,23,27H,11-12,14H2,1-4H3,(H,26,30)(H,28,29) INCHIAUX=CPAITHGIZYENCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108720 SCANS=6286 50.775681 3342.0 51.91275 2782.0 52.220249 3060.0 52.989948 2887.0 82.393478 3916.0 91.202278 3211.0 99.870201 2916.0 130.066406 4302.0 142.188004 3398.0 210.477707 3429.0 223.083313 46196.0 237.098572 27363.0 251.078674 15412.0 252.109161 31749.0 294.124084 5483.0 402.176056 16247.0 426.214111 16600.0 441.798798 5707.0 444.224487 9337650.0 446.676361 4692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108721 PEPMASS=466.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}propa namide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H31N3O3/c1-16(2)20-10-9-17(3)13-24(20)31-12-11-26-25(30)23(28-18(4)29)14-19-15-27-22-8-6-5-7-21(19)22/h5-10,13,15-16,23,27H,11-12,14H2,1-4H3,(H,26,30)(H,28,29) INCHIAUX=CPAITHGIZYENCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108721 SCANS=6287 52.036629 2347.0 54.05434 2477.0 54.314251 2343.0 71.716957 2520.0 77.136543 2572.0 90.044212 2540.0 96.032677 2373.0 99.056351 13337.0 111.056358 20283.0 141.06691 86994.0 149.097031 545473.0 158.643448 2871.0 196.490524 2759.0 208.681717 8980.0 270.124573 186764.0 291.530731 2928.0 303.240265 4148.0 376.372925 3419.0 420.228821 759172.0 466.230194 2778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108722 PEPMASS=420.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}propa namide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H31N3O3/c1-16(2)20-10-9-17(3)13-24(20)31-12-11-26-25(30)23(28-18(4)29)14-19-15-27-22-8-6-5-7-21(19)22/h5-10,13,15-16,23,27H,11-12,14H2,1-4H3,(H,26,30)(H,28,29) INCHIAUX=CPAITHGIZYENCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108722 SCANS=6288 73.959396 3619.0 94.75457 3422.0 95.875633 3227.0 96.032562 13509.0 99.056084 69261.0 99.990356 2938.0 105.464691 3114.0 111.047562 4685.0 111.056107 114486.0 113.869102 2930.0 123.650047 3932.0 141.066513 488997.0 148.972153 3515.0 149.09668 3368059.0 149.227692 3558.0 216.244019 3189.0 230.230347 3229.0 233.479691 3986.0 270.12439 1687410.0 277.979553 3508.0 291.170898 19971.0 399.98465 3875.0 420.22876 2439578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108723 PEPMASS=327.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(methylethyl)-4H-pyrano[2,3-c]pyrazole -5-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)ccc1O INCHI=InChI=1S/C17H18N4O3/c1-8(2)15-14-13(9-4-5-11(22)12(6-9)23-3)10(7-18)16(19)24-17(14)21-20-15/h4-6,8,13,22H,19H2,1-3H3,(H,20,21) INCHIAUX=IQTCHXYOZMFANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108723 SCANS=6289 73.946533 4141.0 85.904961 3672.0 92.370453 4250.0 98.984154 31072.0 103.713028 3298.0 110.03537 4046.0 120.81076 3434.0 123.044006 12785.0 125.070343 3857.0 127.086128 28336.0 136.05043 5840.0 137.070587 33497.0 139.086716 3449.0 144.043564 4151.0 150.054596 7932.0 152.069824 3842.0 152.081497 30406.0 159.054489 4147.0 161.045776 81881.0 170.023224 3874.0 174.991852 14114.0 175.165405 4281.0 176.070404 13104.0 178.097244 49636.0 186.042313 15768.0 187.049652 15048.0 188.069382 5471.0 191.080215 4661.0 192.064896 38679.0 201.065613 88370.0 202.048782 3930.0 203.092453 732730.0 204.053024 6799.0 214.085602 13188.0 219.07608 502178.0 228.101746 5008.0 229.096954 29919.0 230.080307 13624.0 231.075623 4607.0 231.112366 23476.0 244.070847 5769.0 244.096024 65574.0 245.128021 16796.0 246.098816 32968.0 247.107071 16027.0 255.111771 5048.0 258.086609 29703.0 260.036224 3650.0 261.122864 5016048.0 262.130585 119550.0 262.216736 3659.0 268.07077 3457.0 268.107635 4599.0 272.10199 4818.0 280.070038 4415.0 282.12207 3901.0 285.109711 16713.0 287.125549 17842.0 295.120026 7416.0 300.133362 163165.0 309.137115 5065.0 310.11853 24362.0 312.120575 4666.0 325.580383 4819.0 325.618835 4679.0 327.144409 5222240.0 328.680634 6116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108724 PEPMASS=325.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(methylethyl)-4H-pyrano[2,3-c]pyrazole -5-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)ccc1O INCHI=InChI=1S/C17H18N4O3/c1-8(2)15-14-13(9-4-5-11(22)12(6-9)23-3)10(7-18)16(19)24-17(14)21-20-15/h4-6,8,13,22H,19H2,1-3H3,(H,20,21) INCHIAUX=IQTCHXYOZMFANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108724 SCANS=6290 54.30547 2161.0 60.536011 2432.0 65.014221 18391.0 73.949898 2789.0 94.236412 2547.0 97.237389 2252.0 118.34156 2323.0 170.692673 2397.0 173.059448 15242.0 185.03421 2677.0 196.952652 2149.0 200.07074 8994.0 201.078873 26414.0 232.060944 14238.0 244.085007 4757.0 245.094177 16874.0 259.110046 3990.0 283.096497 3104.0 304.984161 3413.0 309.100189 26024.0 310.107422 119598.0 325.130981 613219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108725 PEPMASS=349.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(methylethyl)-4H-pyrano[2,3-c]pyrazole -5-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)ccc1O INCHI=InChI=1S/C17H18N4O3/c1-8(2)15-14-13(9-4-5-11(22)12(6-9)23-3)10(7-18)16(19)24-17(14)21-20-15/h4-6,8,13,22H,19H2,1-3H3,(H,20,21) INCHIAUX=IQTCHXYOZMFANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108725 SCANS=6291 60.664188 2121.0 86.965981 2280.0 92.760483 2087.0 96.355232 2622.0 113.312981 2631.0 118.645988 2487.0 123.991913 2363.0 137.297073 2139.0 349.12616 261905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108726 PEPMASS=452.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C25H24ClNO5/c1-13-22(25(30)32-3)23(15-6-9-19(28)21(12-15)31-2)24-18(27-13)10-16(11-20(24)29)14-4-7-17(26)8-5-14/h4-9,12,16,23,27-28H,10-11H2,1-3H3 INCHIAUX=UAZDNJMTGTUBQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108726 SCANS=6292 66.754852 4191.0 73.041367 2887.0 73.968063 3279.0 80.916611 5503.0 91.01857 6014.0 95.013512 5631.0 102.025124 2937.0 104.307098 3665.0 108.021606 31007.0 111.008781 22079.0 118.641853 2772.0 123.008774 5304.0 123.045181 60278.0 124.016457 37635.0 149.048294 4452.0 151.504913 3014.0 164.071686 70716.0 187.929825 6172.0 216.066299 44973.0 252.057602 6081.0 258.068634 11851.0 267.034576 3779.0 268.054047 3540.0 270.072815 32197.0 271.085541 3018.0 272.022919 3356.0 273.055969 5294.0 284.051849 4991.0 284.086517 5540.0 287.049042 5268.0 300.0802 6865.0 313.050354 29312.0 328.07431 233710.0 376.074585 42200.0 377.082336 14723.0 378.090027 182716.0 388.073364 3746.0 390.051666 30398.0 404.068939 14758.0 405.07785 15985.0 408.1008 16579.0 413.458893 2934.0 420.101898 24993.0 422.07962 29418.0 437.101807 14817.0 452.127319 3266013.0 461.530243 2923.0 786.960693 3292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108727 PEPMASS=454.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C25H24ClNO5/c1-13-22(25(30)32-3)23(15-6-9-19(28)21(12-15)31-2)24-18(27-13)10-16(11-20(24)29)14-4-7-17(26)8-5-14/h4-9,12,16,23,27-28H,10-11H2,1-3H3 INCHIAUX=UAZDNJMTGTUBQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108727 SCANS=6293 68.996109 2790.0 75.95591 2944.0 80.090172 2990.0 83.240051 3585.0 83.622337 3175.0 92.386337 3769.0 104.292824 3893.0 113.303658 3078.0 118.657127 2886.0 121.975533 2982.0 136.220078 3481.0 160.039001 12002.0 164.070328 19588.0 167.025085 3550.0 180.856857 3128.0 190.088409 4683.0 192.06517 170954.0 192.085312 6008.0 197.617172 3155.0 207.084534 5583.0 208.085678 4225.0 218.081406 29756.0 248.1297 3590.0 249.13121 12547.0 250.133621 17839.0 270.069153 4490.0 271.076172 6813.0 275.917816 3556.0 298.062286 76796.0 330.08847 5779107.0 422.118286 3302.0 454.082428 3278.0 454.129547 6313.0 457.798492 3383.0 508.913544 3376.0 782.308167 3448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108728 PEPMASS=476.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C25H24ClNO5/c1-13-22(25(30)32-3)23(15-6-9-19(28)21(12-15)31-2)24-18(27-13)10-16(11-20(24)29)14-4-7-17(26)8-5-14/h4-9,12,16,23,27-28H,10-11H2,1-3H3 INCHIAUX=UAZDNJMTGTUBQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108728 SCANS=6294 64.105698 2816.0 65.012543 2899.0 65.890404 2819.0 66.746246 3562.0 73.956947 3781.0 104.287743 3408.0 110.351967 3171.0 119.51503 3063.0 134.196289 3250.0 145.560684 3160.0 210.740097 3521.0 461.098328 5127.0 476.122833 6848631.0 478.818634 4111.0 494.133362 17847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108729 PEPMASS=498.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C25H24ClNO5/c1-13-22(25(30)32-3)23(15-6-9-19(28)21(12-15)31-2)24-18(27-13)10-16(11-20(24)29)14-4-7-17(26)8-5-14/h4-9,12,16,23,27-28H,10-11H2,1-3H3 INCHIAUX=UAZDNJMTGTUBQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108729 SCANS=6295 60.546471 3801.0 62.57943 2437.0 65.259659 2358.0 66.751846 3110.0 69.045113 2390.0 72.424393 2739.0 74.693169 2613.0 90.978958 2896.0 111.008583 2709.0 117.636208 2584.0 142.987305 2731.0 152.772049 2287.0 208.026627 13895.0 328.075073 3286.0 378.090576 5054.0 452.126953 200405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108730 PEPMASS=354.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,7-diamino-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc(OC)c1OC INCHI=InChI=1S/C19H19N3O4/c1-23-15-6-10(7-16(24-2)18(15)25-3)17-12-5-4-11(21)8-14(12)26-19(22)13(17)9-20/h4-8,17H,21-22H2,1-3H3 INCHIAUX=DFKOPXRKBDNAIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108730 SCANS=6296 104.300018 2687.0 107.944633 2846.0 110.059982 16485.0 111.127876 3143.0 117.869003 2953.0 120.22802 2767.0 127.158386 3245.0 143.060394 2868.0 161.071487 4166.0 186.065994 3251446.0 245.091644 17865.0 292.071014 2962.0 293.077759 5537.0 296.103271 3862.0 307.096741 4155.0 308.102661 79941.0 322.117554 21344.0 323.125488 133702.0 324.09671 54725.0 337.118103 5155.0 339.120453 17536.0 354.14386 628568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108731 PEPMASS=376.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,7-diamino-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc(OC)c1OC INCHI=InChI=1S/C19H19N3O4/c1-23-15-6-10(7-16(24-2)18(15)25-3)17-12-5-4-11(21)8-14(12)26-19(22)13(17)9-20/h4-8,17H,21-22H2,1-3H3 INCHIAUX=DFKOPXRKBDNAIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108731 SCANS=6297 53.66148 2616.0 65.535629 2655.0 80.726227 2739.0 82.93013 2630.0 89.863907 2498.0 105.666718 3162.0 129.889893 3286.0 203.05957 3050.0 286.537933 3311.0 361.10257 17362.0 376.125977 5894341.0 378.015991 5148.0 394.137054 43255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108732 PEPMASS=184.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108732 SCANS=6298 84.251472 128673.0 92.360497 161289.0 108.105209 145593.0 138.054611 756855.0 148.039185 18789620.0 166.049789 98074648.0 184.060257 28898046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108733 PEPMASS=206.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108733 SCANS=6299 54.030918 25532.0 55.406971 23023.0 58.453491 21958.0 61.54007 22512.0 82.096527 20895.0 95.000092 25359.0 107.778526 25135.0 126.133163 27152.0 132.041992 6475489.0 136.186478 32283.0 159.876266 26243.0 162.052368 7052770.0 163.232361 29889.0 188.03157 1615797.0 206.042175 3641177.0 212.470978 30069.0 212.714569 31739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108734 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="butyl 4-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H23NO5/c1-4-5-12-26-20(23)14-6-9-16(10-7-14)21-19(22)15-8-11-17(24-2)18(13-15)25-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22) INCHIAUX=PUBGXKVSYDAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108734 SCANS=6300 53.002701 8099.0 57.070339 167913.0 57.272381 7250.0 65.038681 11454.0 66.732536 11133.0 77.039017 14391.0 79.054413 73235.0 79.207802 7203.0 81.070107 11136.0 92.049561 93670.0 92.364059 11901.0 94.041527 31072.0 95.867973 6763.0 96.429733 7346.0 96.824387 6579.0 98.036346 12058.0 103.017754 30878.0 106.06514 32642.0 107.049042 227850.0 108.044029 32915.0 108.056831 14150.0 109.02816 69766.0 109.065033 46463.0 120.044281 193573.0 121.028259 16461.0 122.036377 46338.0 124.051826 2931282.0 126.031128 30527.0 133.07634 7273.0 136.039307 48855.0 139.075272 2929779.0 141.05513 8144.0 146.023651 143380.0 155.070267 49421.0 164.02153 22458.0 164.034058 1717211.0 165.054504 11520922.0 166.057785 32628.0 173.138672 9301.0 186.586594 7759.0 192.10173 179120.0 205.09671 31924.0 220.096436 389974.0 257.107452 34995.0 258.112091 455973.0 284.092133 63985.0 302.102661 147554.0 314.415009 7534.0 343.137695 14645.0 356.416168 15035.0 358.164215 25014020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108735 PEPMASS=356.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="butyl 4-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H23NO5/c1-4-5-12-26-20(23)14-6-9-16(10-7-14)21-19(22)15-8-11-17(24-2)18(13-15)25-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22) INCHIAUX=PUBGXKVSYDAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108735 SCANS=6301 67.018799 16682.0 68.998154 4090.0 69.034477 6639.0 72.61795 3268.0 77.083443 3163.0 79.196922 3038.0 81.034576 19362.0 84.990623 12886.0 92.385384 3629.0 95.014023 16775.0 97.029663 14857.0 105.022003 190972.0 107.013893 133755.0 118.665039 3927.0 122.024658 49013.0 123.008904 42188.0 125.024742 20206.0 130.054657 3511.0 136.22403 5082.0 137.024414 7554.0 138.032578 9019.0 192.103561 8555.0 218.080597 4572.0 225.043472 13383.0 226.050232 6291.0 240.0672 18108.0 255.091599 7869.0 256.06192 4344.0 256.095917 7437.0 269.118469 20107.0 270.039642 18538.0 282.113464 38529.0 284.055237 17882.0 285.066071 34807.0 297.113403 5334.0 298.108917 21073.0 300.087311 97604.0 310.108582 91351.0 312.124023 256186.0 322.108826 4588.0 324.126587 7746.0 325.095703 170321.0 326.103485 2300452.0 338.103485 21431.0 340.022552 8026.0 340.118958 1402711.0 341.12674 604274.0 356.150482 12547934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108736 PEPMASS=392.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="butyl 4-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H23NO5/c1-4-5-12-26-20(23)14-6-9-16(10-7-14)21-19(22)15-8-11-17(24-2)18(13-15)25-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22) INCHIAUX=PUBGXKVSYDAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108736 SCANS=6302 50.93074 2621.0 52.737862 2310.0 66.747429 2495.0 78.594589 2330.0 83.131371 2259.0 83.821091 2393.0 92.38298 2974.0 104.291313 2498.0 118.159393 2515.0 129.69371 2359.0 215.515442 2812.0 326.1026 15216.0 340.121429 4756.0 341.127258 9757.0 356.150513 142285.0 371.979553 3073.0 391.984955 10548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108737 PEPMASS=380.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="butyl 4-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H23NO5/c1-4-5-12-26-20(23)14-6-9-16(10-7-14)21-19(22)15-8-11-17(24-2)18(13-15)25-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22) INCHIAUX=PUBGXKVSYDAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108737 SCANS=6303 71.495552 2286.0 72.316628 2632.0 97.808838 2675.0 149.646149 2195.0 165.053772 2832.0 369.906158 2544.0 380.14621 509250.0 398.156677 77079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108738 PEPMASS=324.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-2-oxo-3-benzylhydroquinoline-6-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C19H17NO4/c1-2-24-19(23)13-8-9-16-14(11-13)17(21)15(18(22)20-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,21,22) INCHIAUX=CCJNYIQCWWBZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108738 SCANS=6304 55.018459 18245.0 66.735237 3006.0 85.410469 3502.0 91.054367 44154.0 97.172096 2916.0 104.27639 3655.0 104.667229 3268.0 119.171013 3285.0 120.044418 4632.0 146.060074 30621.0 173.046997 4826.0 174.054977 215090.0 200.034134 183576.0 202.086411 13294.0 216.028381 3206.0 218.044617 2599876.0 246.075729 3130059.0 251.096085 20728.0 259.071106 20299.0 264.086578 3916.0 282.937317 4280.0 287.100525 33329.0 296.091217 106767.0 306.132599 3973.0 323.113281 5675.0 324.122467 8271465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108739 PEPMASS=322.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-2-oxo-3-benzylhydroquinoline-6-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C19H17NO4/c1-2-24-19(23)13-8-9-16-14(11-13)17(21)15(18(22)20-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,21,22) INCHIAUX=CCJNYIQCWWBZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108739 SCANS=6305 92.383324 3144.0 131.037704 3610.0 144.045609 6008.0 149.695236 3476.0 159.032639 18812.0 168.23114 3086.0 203.058105 5531.0 231.05249 5746.0 237.078094 4156.0 249.080719 13045.0 250.087311 648338.0 294.07724 421455.0 320.596344 4153.0 322.108459 4426764.0 323.626892 4060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108740 PEPMASS=346.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-2-oxo-3-benzylhydroquinoline-6-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C19H17NO4/c1-2-24-19(23)13-8-9-16-14(11-13)17(21)15(18(22)20-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,21,22) INCHIAUX=CCJNYIQCWWBZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108740 SCANS=6306 56.965279 5491.0 60.531601 2534.0 60.534809 2390.0 61.540531 2082.0 69.258629 2249.0 81.033813 4552.0 111.117523 2312.0 114.308594 2318.0 168.714172 2585.0 252.075958 2463.0 270.076233 2467.0 305.013092 35122.0 307.999756 3736.0 311.338715 3208.0 323.024323 51051.0 324.122467 2791.0 335.009155 2500.0 346.104492 1246088.0 354.921021 2925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108741 PEPMASS=645.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-2-oxo-3-benzylhydroquinoline-6-carboxylate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C19H17NO4/c1-2-24-19(23)13-8-9-16-14(11-13)17(21)15(18(22)20-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,21,22) INCHIAUX=CCJNYIQCWWBZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108741 SCANS=6307 54.33416 3126.0 58.939709 2600.0 66.645592 3357.0 80.606567 2933.0 91.499413 2774.0 98.119621 3478.0 124.688057 2781.0 150.133087 3197.0 242.396133 2970.0 250.086868 37941.0 265.113525 3161.0 294.077362 42238.0 322.10849 806581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108742 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Isoboldine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 INCHIAUX=LINHZVMHXABQLB-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108742 SCANS=6308 58.06567 6471.0 78.011047 7688.0 87.501259 5904.0 92.372749 6319.0 99.41082 6800.0 104.279457 8164.0 116.132088 6153.0 132.389938 5944.0 140.604996 6715.0 157.957581 7036.0 177.06897 7950.0 185.380997 6526.0 191.085495 31174.0 195.078796 7740.0 205.064743 299677.0 209.096909 47039.0 219.042984 14866.0 219.080734 36117.0 222.066193 65153.0 223.07486 8339.0 233.059464 1063105.0 234.066574 29422.0 235.0755 10755.0 236.082993 6117.0 237.090561 1038719.0 239.986435 7781.0 240.07843 33623.0 241.084457 8975.0 247.074738 14531.0 250.062302 213804.0 251.070419 36224.0 251.104462 7287.0 253.085922 25928.0 254.093185 40871.0 264.075409 7205.0 265.08551 10296937.0 266.090912 56672.0 267.064819 26257.0 267.101105 40762.0 269.116425 30281.0 279.09787 28620.0 282.08786 373208.0 285.110382 26467.0 296.127319 60809.0 297.111572 13225701.0 313.131989 10136.0 328.153625 9228748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108743 PEPMASS=434.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C23H28ClNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=BRBKMOQVYCGFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108743 SCANS=6309 104.278397 5439.0 160.075638 9369.0 161.084503 26749.0 188.070801 101006.0 205.316025 4414.0 206.081085 7661321.0 208.293762 17611.0 248.12764 46209.0 274.9711 10236.0 276.159149 15967437.0 277.356232 10320.0 295.083313 7120.0 296.087524 4868.0 302.059052 7713.0 310.108643 9061.0 316.035736 5230.0 331.060242 40302.0 344.064148 5663.0 346.083588 399228.0 362.080292 10186.0 434.063293 25981.0 434.175201 393930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108744 PEPMASS=432.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C23H28ClNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=BRBKMOQVYCGFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108744 SCANS=6310 53.357941 2891.0 59.351662 3226.0 59.355301 3101.0 69.49337 3008.0 76.497437 3231.0 78.918518 13599.0 82.401382 2948.0 82.760201 2808.0 98.156982 2770.0 102.678932 3087.0 103.020683 2860.0 115.297943 3325.0 136.2173 3396.0 137.14003 3199.0 141.982742 1265759.0 142.066086 4779.0 148.040421 7625.0 155.632111 3031.0 157.00618 463069.0 158.061127 16238.0 160.076447 33541.0 160.286148 3534.0 162.056244 12680.0 174.056305 13398.0 186.05542 6382.0 203.058655 78622.0 204.066635 20368.0 223.047607 4186.0 230.155182 3435.0 235.04863 45732.0 263.760834 3520.0 265.073395 3911.0 266.043488 3650.0 274.145142 608524.0 293.068787 22339.0 300.041656 4361.0 302.058014 5123.0 308.092865 6461.0 314.023163 18672.0 328.039398 17204.0 329.046936 14755.0 344.070038 40645.0 417.131897 4644.0 432.158417 3973272.0 434.517303 3745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108745 PEPMASS=456.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C23H28ClNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=BRBKMOQVYCGFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108745 SCANS=6311 50.01799 2999.0 74.021744 3041.0 82.391983 2752.0 104.277641 3828.0 157.955383 3247.0 183.898392 2876.0 195.784454 3246.0 289.329529 2799.0 339.97583 3047.0 360.266937 2825.0 456.154388 4131342.0 471.406342 3733.0 474.165039 37280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108746 PEPMASS=478.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C23H28ClNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=BRBKMOQVYCGFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108746 SCANS=6312 78.918694 28443.0 79.410118 3022.0 80.91671 549868.0 91.956039 3166.0 104.294067 3746.0 128.992508 3190.0 137.663376 3177.0 141.982529 12289.0 185.932388 20875.0 186.935532 6954.0 187.930191 850017.0 188.107956 34081.0 202.953598 223557.0 216.06572 3868.0 231.089676 13976.0 232.098404 14119.0 244.335388 3442.0 274.14505 317985.0 294.116943 3336.0 321.099823 6197.0 328.959076 3224.0 336.123138 4799.0 381.16449 3215.0 388.000427 16853.0 403.018677 3197.0 418.047974 16907.0 432.158264 91669.0 478.106445 4014204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108747 PEPMASS=346.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-[(4-aminophenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien- 6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-14-4-6-15(7-5-14)24(22,23)19-9-12-8-13(11-19)16-2-1-3-17(21)20(16)10-12/h1-7,12-13H,8-11,18H2 INCHIAUX=VGDNTYWCSGTKDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108747 SCANS=6313 54.739571 3454.0 57.83147 3352.0 65.038902 19908.0 66.765541 3965.0 68.04557 3815.0 68.049728 112835.0 69.033691 6055.0 78.033836 15099.0 79.01786 14886.0 80.049553 3914.0 82.065247 73994.0 92.049339 61113.0 93.057037 4245.0 95.036232 4127.0 96.044296 20786.0 108.044189 637437.0 109.052231 52537.0 110.059776 21818.0 118.691628 3428.0 118.700844 3646.0 122.851089 4425.0 134.059799 26615.0 134.949234 3692.0 140.016144 30675.0 146.059753 158583.0 147.067474 335720.0 148.075302 41466.0 148.228195 3361.0 148.680954 3663.0 156.011032 2364729.0 158.649933 3589.0 160.075485 18060.0 163.099457 13655.0 189.101776 229033.0 190.109329 140578.0 190.127487 6701.0 191.117462 940087.0 199.053146 28978.0 207.112122 16527.0 229.005112 3835.0 283.575562 3830.0 303.077942 18174.0 344.466034 13515.0 346.121124 12472372.0 347.789978 5953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108748 PEPMASS=368.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-[(4-aminophenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien- 6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-14-4-6-15(7-5-14)24(22,23)19-9-12-8-13(11-19)16-2-1-3-17(21)20(16)10-12/h1-7,12-13H,8-11,18H2 INCHIAUX=VGDNTYWCSGTKDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108748 SCANS=6314 56.180359 2887.0 66.948273 2984.0 79.075523 2620.0 89.814011 3164.0 92.405853 4066.0 149.938736 2941.0 212.093674 5704.0 362.043976 3707.0 366.282654 12565.0 368.103088 7077319.0 369.936462 15214.0 386.116608 3494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108749 PEPMASS=341.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-[4-(acetylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H20N2O4/c1-13(22)20-15-6-8-16(9-7-15)21-19(23)11-5-14-4-10-17(24-2)18(12-14)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23)/b11-5+ INCHIAUX=CAJRMIREDGTYSA-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108749 SCANS=6315 55.078751 2966.0 75.879829 2764.0 92.37709 3070.0 92.831444 2892.0 101.614609 2936.0 103.054459 2921.0 103.083733 2712.0 105.069817 11210.0 107.060211 5274.0 109.075783 11633.0 109.683868 2790.0 109.734177 2947.0 110.267014 2586.0 118.040001 3150.0 119.050377 3212.0 120.057198 3101.0 132.057587 3734.0 133.06485 12449.0 135.08049 4716.0 136.211731 3337.0 148.052048 33427.0 150.067459 18267.0 151.086548 90551.0 160.051407 24342.0 161.05867 5750.0 161.072021 5278.0 163.075363 190981.0 165.091446 17890.0 176.046173 36033.0 177.065826 17202.0 191.070267 3798839.0 203.081268 40749.0 255.514587 4019.0 299.138031 61121.0 321.497192 3562.0 323.137054 4935.0 326.125305 4143.0 338.750824 3543.0 341.149353 3212452.0 342.787262 3692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108750 PEPMASS=363.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-[4-(acetylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H20N2O4/c1-13(22)20-15-6-8-16(9-7-15)21-19(23)11-5-14-4-10-17(24-2)18(12-14)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23)/b11-5+ INCHIAUX=CAJRMIREDGTYSA-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108750 SCANS=6316 73.957497 2689.0 76.025879 2985.0 77.846474 2533.0 93.559677 2630.0 98.096336 4998.0 107.259789 3108.0 120.677948 2896.0 140.979507 2959.0 157.989853 4169.0 158.963745 3928.0 226.951691 5305.0 251.070511 5906.0 322.087158 6014.0 348.112244 8181.0 348.159058 35455.0 363.131104 5696239.0 364.188477 16122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108751 PEPMASS=339.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-[4-(acetylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H20N2O4/c1-13(22)20-15-6-8-16(9-7-15)21-19(23)11-5-14-4-10-17(24-2)18(12-14)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23)/b11-5+ INCHIAUX=CAJRMIREDGTYSA-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108751 SCANS=6317 77.072151 3214.0 133.0289 67235.0 133.040237 16323.0 136.232986 3074.0 141.132141 3114.0 147.044357 6776.0 148.064102 40858.0 149.071976 80147.0 168.93541 3035.0 175.035797 26618.0 175.051132 36704.0 201.066284 5480.0 209.103119 8528.0 253.098846 13705.0 265.064941 4065.0 265.097809 17440.0 266.082428 58371.0 267.077698 44484.0 279.509857 2844.0 280.099457 22030.0 281.092377 50354.0 282.1008 36624.0 283.106812 4574.0 291.077393 5874.0 293.056793 14969.0 293.092896 6140.0 295.109528 26001.0 296.120056 6903.0 297.124329 46445.0 305.093353 41110.0 307.071686 10468.0 307.109131 4488.0 308.080292 331053.0 309.088074 241131.0 321.088989 6507.0 323.103699 1102066.0 324.111725 163890.0 339.13504 4981169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108752 PEPMASS=385.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-[4-(acetylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H20N2O4/c1-13(22)20-15-6-8-16(9-7-15)21-19(23)11-5-14-4-10-17(24-2)18(12-14)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23)/b11-5+ INCHIAUX=CAJRMIREDGTYSA-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108752 SCANS=6318 55.171249 2679.0 63.228458 2935.0 70.575539 2607.0 73.965912 2418.0 74.71312 2563.0 75.322807 2542.0 92.396744 3412.0 102.238281 2538.0 104.304916 2476.0 112.985626 157294.0 149.071564 17649.0 180.899826 3316.0 180.973022 37841.0 201.067108 4735.0 216.990646 2738.0 248.960541 52509.0 282.100067 9447.0 295.109222 3092.0 296.12384 3187.0 297.124298 12707.0 308.080658 10197.0 309.087708 25697.0 323.103638 237040.0 324.111908 61000.0 333.266602 2454.0 339.134918 1725797.0 403.286499 2872.0 748.879456 2709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108753 PEPMASS=325.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(2-5,6,7,8-tetrahydronaphthyloxy)ethan -1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(COc1ccc2c(c1)CCCC2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C20H20O4/c21-18(16-6-8-19-20(12-16)23-10-9-22-19)13-24-17-7-5-14-3-1-2-4-15(14)11-17/h5-8,11-12H,1-4,9-10,13H2 INCHIAUX=VMLBYIAVHBDFGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108753 SCANS=6319 51.028271 2728.0 51.58012 3358.0 53.635288 2870.0 60.534679 3599.0 70.343513 3127.0 79.054482 4255.0 91.054337 50691.0 92.372993 3021.0 93.07 13564.0 105.069748 14489.0 107.049088 54792.0 119.085327 7937.0 121.064552 27153.0 122.03521 5325.0 123.043602 7689.0 128.061584 4159.0 129.068954 4254.0 133.101059 51933.0 136.051834 73911.0 137.059616 50516.0 143.085373 44663.0 147.043961 3721.0 147.080246 93080.0 148.087845 32217.0 149.059601 2590430.0 149.095688 200028.0 150.066864 4944.0 159.091568 29475.0 161.095917 1047569.0 163.03862 92857.0 164.04277 6378.0 171.080246 123047.0 175.074936 18488.0 177.054474 3263695.0 178.062225 992255.0 189.09079 264322.0 214.993454 3390.0 237.09108 4072.0 264.11319 4592.0 279.110077 4766.0 279.13739 199235.0 307.132141 184391.0 325.142761 2729559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108754 PEPMASS=347.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(2-5,6,7,8-tetrahydronaphthyloxy)ethan -1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(COc1ccc2c(c1)CCCC2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C20H20O4/c21-18(16-6-8-19-20(12-16)23-10-9-22-19)13-24-17-7-5-14-3-1-2-4-15(14)11-17/h5-8,11-12H,1-4,9-10,13H2 INCHIAUX=VMLBYIAVHBDFGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108754 SCANS=6320 71.41748 2689.0 81.586052 2443.0 82.397148 3623.0 86.017647 2993.0 92.549828 2813.0 136.207901 3626.0 170.069748 6000.0 209.664963 4840.0 232.331146 2517.0 309.014618 3109.0 347.124786 4805345.0 365.135132 31528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108755 PEPMASS=333.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2-chlorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2Cl)c(OC)c1 INCHI=InChI=1S/C18H17ClO4/c1-21-13-10-16(22-2)18(17(11-13)23-3)15(20)9-8-12-6-4-5-7-14(12)19/h4-11H,1-3H3/b9-8+ INCHIAUX=VALXXUGYOUKCIH-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108755 SCANS=6321 56.37112 18645.0 66.73275 20630.0 77.334091 19020.0 82.027878 19496.0 92.362503 27318.0 102.046654 37742.0 104.268112 18683.0 118.633453 21445.0 125.01561 166215.0 135.04393 43377.0 136.184662 29882.0 137.015198 1442006.0 137.059738 125287.0 141.009247 41440.0 152.046555 206807.0 155.071198 23431.0 155.922195 21420.0 165.010162 7997625.0 165.053955 123837.0 167.070023 28350.0 180.041443 1074844.0 193.085693 132612.0 195.065155 49761520.0 195.771027 25123.0 198.051941 112692.0 207.064468 35064.0 270.125 46145.0 283.095947 31411.0 291.077423 316363.0 297.113953 23005.0 305.092957 84363.0 315.076385 40130.0 318.066223 93658.0 331.522522 29028.0 333.088379 58904664.0 334.667114 23191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108756 PEPMASS=355.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2-chlorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2Cl)c(OC)c1 INCHI=InChI=1S/C18H17ClO4/c1-21-13-10-16(22-2)18(17(11-13)23-3)15(20)9-8-12-6-4-5-7-14(12)19/h4-11H,1-3H3/b9-8+ INCHIAUX=VALXXUGYOUKCIH-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108756 SCANS=6322 53.99778 8676.0 118.638641 12356.0 127.055321 9995.0 175.102448 9444.0 185.369675 12387.0 193.452255 10461.0 208.279099 30830.0 297.111389 67381.0 303.178589 10325.0 340.046753 21028.0 355.070312 24353176.0 373.081665 151416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108757 PEPMASS=355.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2-chlorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2Cl)c(OC)c1 INCHI=InChI=1S/C18H17ClO4/c1-21-13-10-16(22-2)18(17(11-13)23-3)15(20)9-8-12-6-4-5-7-14(12)19/h4-11H,1-3H3/b9-8+ INCHIAUX=VALXXUGYOUKCIH-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108757 SCANS=6323 66.737602 2746.0 73.947563 3008.0 81.776237 2294.0 92.369308 3031.0 97.18959 2267.0 101.597717 2350.0 104.277199 2842.0 149.852737 2335.0 157.955505 2008.0 161.279755 2404.0 189.444473 2450.0 218.867798 4129.0 276.87381 3368.0 308.89975 21547.0 331.862854 2281.0 331.916412 14940.0 355.070526 882976.0 373.081177 5129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108758 PEPMASS=321.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonylamino)-2-(methylamino)-1,3-thiazole -4-carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C13H12N4O4S/c1-15-13-16-9(10(14)18)12(22-13)17-11(19)6-2-3-7-8(4-6)21-5-20-7/h2-4H,5H2,1H3,(H2,14,18)(H,15,16)(H,17,19) INCHIAUX=LLKVRDSQUYLVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108758 SCANS=6324 53.266949 2720.0 55.01844 4289.0 56.39893 2987.0 65.039108 15842.0 68.997498 15839.0 82.388817 3779.0 84.055779 4668.0 84.261147 3483.0 92.366173 3292.0 95.012947 12829.0 95.644272 2972.0 104.271873 3207.0 112.915901 2959.0 128.027832 12948.0 128.069427 3508.0 148.553955 7040.0 149.0233 6359927.0 149.494888 4956.0 150.026443 16809.0 155.038391 27475.0 156.022598 16206.0 157.0065 14960.0 174.033035 220287.0 187.049088 5386.0 188.11824 3519.0 200.0121 19033.0 204.011475 5720.0 303.053955 52991.0 304.038147 2970773.0 306.923889 3191.0 321.064453 469458.0 321.164093 23894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108759 PEPMASS=343.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonylamino)-2-(methylamino)-1,3-thiazole -4-carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C13H12N4O4S/c1-15-13-16-9(10(14)18)12(22-13)17-11(19)6-2-3-7-8(4-6)21-5-20-7/h2-4H,5H2,1H3,(H2,14,18)(H,15,16)(H,17,19) INCHIAUX=LLKVRDSQUYLVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108759 SCANS=6325 56.607262 2147.0 71.084663 3404.0 82.391006 2284.0 143.091812 2289.0 188.356903 2425.0 191.625031 3666.0 219.905151 2602.0 326.019714 14055.0 343.046722 1375926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108760 PEPMASS=319.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonylamino)-2-(methylamino)-1,3-thiazole -4-carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C13H12N4O4S/c1-15-13-16-9(10(14)18)12(22-13)17-11(19)6-2-3-7-8(4-6)21-5-20-7/h2-4H,5H2,1H3,(H2,14,18)(H,15,16)(H,17,19) INCHIAUX=LLKVRDSQUYLVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108760 SCANS=6326 52.595482 2101.0 54.355671 2622.0 55.02993 2236.0 57.975281 59847.0 66.747299 2356.0 81.334793 2145.0 96.986519 15252.0 101.018028 18782.0 111.002518 2766.0 114.997421 2980.0 118.662407 3043.0 121.146317 2361.0 128.028595 18173.0 138.984695 9325.0 154.008011 126467.0 157.9841 2991.0 164.034912 3717.0 170.027466 3155.0 192.015411 2639.0 214.99324 2431.0 219.041229 3341.0 229.023682 2312.0 229.557892 2437.0 276.044434 43931.0 298.976837 3049.0 300.601074 2459.0 304.027008 3684.0 318.988647 29718.0 319.050598 444569.0 320.897644 2341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108761 PEPMASS=233.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-hydroxyspiro[chromane-2,1'-cyclohexane]-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC2(CCCCC2)Oc2ccc(O)cc21 INCHI=InChI=1S/C14H16O3/c15-10-4-5-13-11(8-10)12(16)9-14(17-13)6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,9H2 INCHIAUX=MWAGQRLEBNHEKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108761 SCANS=6327 55.018349 5950.0 67.054642 13400.0 76.901588 2659.0 79.054489 33548.0 81.070061 65344.0 92.383926 2958.0 95.085617 74966.0 104.293732 2896.0 105.069687 5584.0 107.048866 3962.0 118.663933 3059.0 123.043907 25596.0 123.080147 54360.0 134.850586 2936.0 135.043823 16759.0 137.023163 1205450.0 137.967529 2464.0 145.065308 8868.0 147.043732 185422.0 149.059479 11230.0 151.121048 2479.0 165.054276 69235.0 169.101166 5174.0 173.059494 32766.0 187.074951 22744.0 187.111588 15458.0 191.069794 2965.0 191.106308 36670.0 214.971603 37733.0 215.106277 164489.0 233.116745 2397459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108762 PEPMASS=332.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]-4-methylthiobutanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(O)c1cc(-c2ccccc2)oc1C)C(=O)O INCHI=InChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=IEJWBVLGUKNGAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108762 SCANS=6328 62.616539 2359.0 64.505913 2420.0 89.825127 2301.0 101.944344 2401.0 119.049789 4898.0 126.019836 5430.0 129.264984 2603.0 157.065704 288106.0 158.010468 2963.0 207.790619 9665.0 212.071487 15189.0 226.087143 65319.0 240.102753 86296.0 254.082321 3398.0 284.092712 159129.0 288.106415 122325.0 331.985565 33884.0 332.09613 1463775.0 332.250305 40864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108763 PEPMASS=334.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]-4-methylthiobutanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(O)c1cc(-c2ccccc2)oc1C)C(=O)O INCHI=InChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=IEJWBVLGUKNGAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108763 SCANS=6329 54.709671 2900.0 56.04689 4847.0 56.04987 87493.0 61.01099 29123.0 82.415947 2785.0 100.597321 3118.0 104.052689 523124.0 115.054001 37730.0 128.062073 11825.0 129.06958 52058.0 157.064499 381291.0 159.080063 6925.0 185.059357 5154116.0 201.921555 3203.0 240.101089 45392.0 286.10675 92758.0 288.104309 56981.0 316.099182 46447.0 334.110046 236365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108764 PEPMASS=665.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]-4-methylthiobutanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(O)c1cc(-c2ccccc2)oc1C)C(=O)O INCHI=InChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=IEJWBVLGUKNGAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108764 SCANS=6330 52.016769 3189.0 53.69371 2788.0 57.037498 3277.0 66.129143 3665.0 78.32608 3078.0 82.029343 3844.0 92.406853 4157.0 96.153793 3683.0 119.050056 16142.0 126.019691 12909.0 136.256363 4451.0 142.454361 3671.0 143.478729 3319.0 147.282288 3550.0 157.065765 451709.0 197.097015 4916.0 209.075195 6974.0 209.095108 3741.0 212.071671 36512.0 214.054489 5854.0 226.087128 125997.0 240.103012 150730.0 254.082794 8255.0 273.348755 4045.0 284.092743 210150.0 288.106262 161602.0 332.096252 4274456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108765 PEPMASS=356.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]-4-methylthiobutanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(O)c1cc(-c2ccccc2)oc1C)C(=O)O INCHI=InChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=IEJWBVLGUKNGAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108765 SCANS=6331 55.578178 2364.0 73.96302 2695.0 79.259933 2370.0 106.31411 2287.0 112.983841 2760.0 126.034447 16565.0 139.097946 2556.0 155.219711 2709.0 225.051697 3684.0 324.290741 2659.0 356.091705 1759515.0 356.247711 61988.0 374.098053 3663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108766 PEPMASS=318.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-fluorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC(N=C(O)CCc1cccc(F)c1)C(O)c1ccccc1 INCHI=InChI=1S/C18H20FNO3/c19-15-8-4-5-13(11-15)9-10-17(22)20-16(12-21)18(23)14-6-2-1-3-7-14/h1-8,11,16,18,21,23H,9-10,12H2,(H,20,22) INCHIAUX=JOSJTULYHFZVBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108766 SCANS=6332 60.54718 2724.0 65.462837 2808.0 74.334023 2944.0 81.901352 3026.0 91.054413 32664.0 92.367447 2867.0 96.48159 2722.0 103.054123 21428.0 105.070038 14668.0 109.045853 6377.0 115.054176 25725.0 117.057426 38537.0 120.080902 1218637.0 123.060463 336906.0 130.065613 5326.0 132.080887 1890729.0 133.053711 5219.0 133.064972 122864.0 136.205002 3386.0 150.091461 1019218.0 151.05455 24374.0 164.0867 4931.0 168.08197 3518.0 217.875275 3073.0 270.128784 568514.0 274.940399 34812.0 282.128784 605131.0 297.564545 3194.0 300.139343 2161852.0 317.945923 156282.0 318.013367 5557.0 318.064514 3372.0 318.113342 5089.0 318.149872 37490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108767 PEPMASS=362.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-fluorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]propanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC(N=C(O)CCc1cccc(F)c1)C(O)c1ccccc1 INCHI=InChI=1S/C18H20FNO3/c19-15-8-4-5-13(11-15)9-10-17(22)20-16(12-21)18(23)14-6-2-1-3-7-14/h1-8,11,16,18,21,23H,9-10,12H2,(H,20,22) INCHIAUX=JOSJTULYHFZVBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108767 SCANS=6333 61.414711 2517.0 71.087936 2957.0 86.964394 2733.0 92.389748 2755.0 103.054863 3395.0 105.034912 3864.0 118.664711 5069.0 121.029411 4170.0 121.046173 11647.0 125.253777 2511.0 125.819069 2670.0 131.050217 178883.0 136.225143 2752.0 149.041077 45051.0 149.060806 90084.0 149.075653 4858.0 151.880508 2696.0 166.06752 169511.0 166.086884 28090.0 167.051453 230417.0 175.040115 3745.0 185.409531 2946.0 192.083191 171511.0 208.077896 99902.0 268.115173 12953.0 281.477478 2730.0 298.125061 5682.0 308.66217 3056.0 316.135468 2378129.0 361.983276 3078.0 365.038177 3041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108768 PEPMASS=316.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-fluorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]propanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC(N=C(O)CCc1cccc(F)c1)C(O)c1ccccc1 INCHI=InChI=1S/C18H20FNO3/c19-15-8-4-5-13(11-15)9-10-17(22)20-16(12-21)18(23)14-6-2-1-3-7-14/h1-8,11,16,18,21,23H,9-10,12H2,(H,20,22) INCHIAUX=JOSJTULYHFZVBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108768 SCANS=6334 54.61776 2891.0 59.162209 3423.0 59.465191 3437.0 70.029373 4411.0 72.008682 7020.0 80.916611 5103.0 81.021683 6015.0 92.384506 3540.0 95.030289 27259.0 96.045486 24097.0 99.860924 3437.0 101.039658 6095.0 103.05513 27103.0 104.301582 3784.0 105.034477 26076.0 107.049713 6470.0 109.045647 18933.0 111.02462 4013.0 117.034691 15232.0 118.066101 40329.0 119.050308 38055.0 121.029793 70054.0 121.045647 185905.0 123.04483 4864.0 123.061089 5503.0 130.065598 3748.0 131.050171 1306978.0 134.986115 3144.0 137.041031 19303.0 140.480408 3653.0 146.061432 7757.0 147.044708 27907.0 148.056808 13583.0 149.040771 396031.0 149.060806 992328.0 151.005905 3437.0 151.056473 14048.0 163.056534 4758.0 165.036148 13374.0 165.072098 26629.0 166.067413 1200549.0 166.087097 230982.0 167.051315 1842274.0 172.077057 16475.0 175.040024 63371.0 180.083618 4277.0 190.067581 30720.0 192.083054 1195736.0 208.077927 689841.0 209.343842 6474.0 210.094086 13162.0 225.10849 20600.0 268.114685 91257.0 279.955109 18699.0 284.109863 21793.0 298.124847 115919.0 316.135437 6048561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108769 PEPMASS=300.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-fluorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]propanamide CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC(N=C(O)CCc1cccc(F)c1)C(O)c1ccccc1 INCHI=InChI=1S/C18H20FNO3/c19-15-8-4-5-13(11-15)9-10-17(22)20-16(12-21)18(23)14-6-2-1-3-7-14/h1-8,11,16,18,21,23H,9-10,12H2,(H,20,22) INCHIAUX=JOSJTULYHFZVBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108769 SCANS=6335 50.84486 3140.0 56.965351 45695.0 58.061699 3278.0 77.038727 4709.0 91.054337 69522.0 103.054321 38764.0 105.069901 24533.0 106.064636 5116.0 109.045464 12249.0 109.651367 4341.0 115.054153 36197.0 115.739128 4422.0 117.057457 71048.0 120.08091 3070405.0 123.060501 704480.0 130.065231 8665.0 132.080902 4704772.0 133.064835 254076.0 140.016281 5526.0 146.074142 4076.0 150.091476 2882474.0 151.055359 72399.0 164.086746 6028.0 168.082016 18249.0 177.537109 4100.0 178.041092 4116.0 186.541397 17866.0 192.032944 4687.0 195.065033 140322.0 196.067978 32745.0 198.049057 7320.0 208.028412 19167.0 226.039078 15107.0 235.582565 3985.0 235.608231 4482.0 237.984207 5260.0 242.900909 3902.0 245.092285 4738.0 255.996384 35566.0 258.558685 72278.0 259.059967 56338.0 259.56012 6476.0 267.564392 199339.0 268.065552 129476.0 268.564392 20064.0 270.128784 1370717.0 274.005127 16633.0 276.569733 1131565.0 277.071167 799544.0 277.569946 179043.0 278.07373 5840.0 279.072601 62578.0 279.573212 52352.0 280.070984 4596.0 282.128723 1458319.0 285.575928 26275.0 286.075562 18800.0 288.07785 265721.0 288.578979 180017.0 288.615417 5199.0 289.077545 39508.0 299.585327 40292.0 300.139313 4494551.0 387.089935 3717.0 401.062073 3850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108770 PEPMASS=195.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methoxy-4-(methylethoxy)benzaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OC(C)C INCHI=InChI=1S/C11H14O3/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-8H,1-3H3 INCHIAUX=BSVXIKDDVDCMIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108770 SCANS=6336 54.85125 2862.0 62.1926 2545.0 65.038948 141132.0 69.037392 2457.0 71.952332 5320.0 76.298988 2421.0 76.316032 2756.0 79.763199 2395.0 93.033607 694609.0 95.048752 3933.0 97.065033 6044.0 104.28598 4177.0 107.049339 3655.0 110.036217 74050.0 111.044037 780908.0 112.966766 5259.0 121.101387 4302.0 125.059677 2255667.0 134.05986 51854.0 143.529526 2494.0 153.054535 4337895.0 187.935501 2779.0 194.080399 4369.0 195.101929 102766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108771 PEPMASS=389.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-bromophenyl)-N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)ccc(F)c2c1CCNC(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C19H18BrFN2O/c1-11-3-8-16(21)17-15(12(2)23-18(11)17)9-10-22-19(24)13-4-6-14(20)7-5-13/h3-8,23H,9-10H2,1-2H3,(H,22,24) INCHIAUX=HQCPQPWREIXMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108771 SCANS=6337 58.282429 2994.0 66.803223 3446.0 69.467247 3368.0 75.633911 3940.0 149.063141 6964.0 149.075485 8067.0 156.852097 3320.0 162.070938 15303.0 164.086884 31739.0 170.096512 34051.0 174.073242 4422.0 175.079041 237092.0 176.086182 27270.0 177.090195 26183.0 182.943832 505084.0 184.941772 394924.0 184.957138 7524.0 188.087372 109764.0 188.106277 19358.0 189.094269 20400.0 190.102432 9242791.0 199.970612 17893.0 204.106079 7079.0 212.237244 5325.0 212.500748 4376.0 225.985886 547248.0 249.389084 3659.0 369.059265 22812.0 371.053864 3489.0 372.038849 20760.0 389.065186 2588921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108772 PEPMASS=387.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4-bromophenyl)-N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)ccc(F)c2c1CCNC(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C19H18BrFN2O/c1-11-3-8-16(21)17-15(12(2)23-18(11)17)9-10-22-19(24)13-4-6-14(20)7-5-13/h3-8,23H,9-10H2,1-2H3,(H,22,24) INCHIAUX=HQCPQPWREIXMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108772 SCANS=6338 73.971237 3610.0 78.918503 16894.0 92.40081 3349.0 139.059265 2887.0 162.072556 13594.0 182.665146 2613.0 182.898804 2726.0 197.95575 813726.0 199.952698 3338.0 204.989502 10611.0 208.98558 3203.0 216.610138 2782.0 220.983459 4372.0 254.985458 10721.0 270.981506 23342.0 280.984192 3256.0 316.98288 5725.0 320.977692 19814.0 342.980652 18145.0 366.979736 93868.0 375.14682 3326.0 386.968964 175433.0 387.051422 2323831.0 527.54126 3087.0 707.307983 2917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108773 PEPMASS=411.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-bromophenyl)-N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)ccc(F)c2c1CCNC(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C19H18BrFN2O/c1-11-3-8-16(21)17-15(12(2)23-18(11)17)9-10-22-19(24)13-4-6-14(20)7-5-13/h3-8,23H,9-10H2,1-2H3,(H,22,24) INCHIAUX=HQCPQPWREIXMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108773 SCANS=6339 52.69249 2913.0 55.991138 2717.0 66.484108 2604.0 68.983757 2601.0 81.430206 2713.0 104.302391 4348.0 118.667137 2908.0 129.718475 3008.0 130.22052 2632.0 130.883118 2686.0 155.504944 3010.0 175.078995 15299.0 184.942093 4812.0 190.102402 105582.0 191.105789 39779.0 198.067154 3587.0 383.085846 5268.0 408.901978 4192.0 409.553406 2913.0 410.473328 6530.0 410.538849 392052.0 411.046997 4058020.0 411.536591 25310.0 413.21051 4477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108774 PEPMASS=433.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4-bromophenyl)-N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)ccc(F)c2c1CCNC(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C19H18BrFN2O/c1-11-3-8-16(21)17-15(12(2)23-18(11)17)9-10-22-19(24)13-4-6-14(20)7-5-13/h3-8,23H,9-10H2,1-2H3,(H,22,24) INCHIAUX=HQCPQPWREIXMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108774 SCANS=6340 55.732422 2352.0 61.362862 2375.0 92.398651 2516.0 98.169518 2147.0 107.738052 2524.0 117.403763 2837.0 131.200638 2188.0 134.718338 2240.0 144.415573 2232.0 158.013397 2800.0 169.179504 2240.0 192.989304 4544.0 197.956482 36825.0 199.953842 9937.0 227.806244 2514.0 306.981323 9976.0 326.990112 4088.0 328.982697 4375.0 335.790619 2982.0 348.990112 2823.0 366.979645 5723.0 372.973999 3609.0 387.051636 139037.0 392.979797 18159.0 412.984772 17819.0 432.985748 70442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108775 PEPMASS=337.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-bromophenyl)-1-naphthylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Br)cc1)c1cccc2ccccc12 INCHI=InChI=1S/C19H13BrO/c20-16-11-8-14(9-12-16)10-13-19(21)18-7-3-5-15-4-1-2-6-17(15)18/h1-13H/b13-10+ INCHIAUX=VMGROOLBINBCGY-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108775 SCANS=6341 60.539761 4583.0 65.40303 15771.0 65.406754 10144.0 66.743279 5539.0 74.096863 4503.0 75.023857 5343.0 81.085602 4671.0 82.998497 4721.0 101.039146 13726.0 102.046318 874634.0 103.054207 27337.0 104.288116 5130.0 128.06192 46141.0 129.033096 6694.0 130.041275 1218642.0 130.952286 4513.0 141.070023 18723.0 144.56459 5822.0 145.065048 10657.0 152.062485 20179.0 153.069794 364402.0 153.084076 11724.0 155.048889 307592.0 155.060303 16739.0 156.964508 16862.0 157.974884 6720.0 168.96431 25599.0 170.976227 59090.0 180.056442 28407.0 180.96463 4122298.0 181.064636 1186177.0 182.942627 11762.0 184.959396 27124.0 198.9711 383781.0 199.970596 5182.0 208.959518 19248082.0 215.085068 67045.0 216.093658 73056.0 221.991074 29272.0 228.092926 19617.0 229.100616 104142.0 230.108765 136875.0 239.085892 28034.0 240.091492 58671.0 241.099289 10480.0 243.079697 21877.0 257.096008 120652.0 258.103455 622939.0 295.011536 55071.0 309.026123 155592.0 309.064056 9368.0 319.010864 671042.0 321.99707 51178.0 336.010834 10186.0 337.021515 19806892.0 338.658569 6206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108776 PEPMASS=493.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(3 ,4-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H40N2O4/c1-5-31(6-2)24-14-12-23(13-15-24)29-25-9-7-8-18-30(25,34)19-20-32(29)28(33)17-11-22-10-16-26(35-3)27(21-22)36-4/h10-17,21,25,29,34H,5-9,18-20H2,1-4H3/b17-11+ INCHIAUX=JUVWKLNEQWVVNU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108776 SCANS=6342 60.461121 8607.0 67.054527 15442.0 67.127983 9577.0 71.430321 9573.0 77.167793 9011.0 109.101067 17182.0 121.088364 10486.0 125.095863 20431.0 132.05603 11590.0 134.096344 101406.0 135.615494 11266.0 136.112045 166185.0 147.091537 22655.0 148.05159 15464.0 148.075653 129148.0 149.059235 19466.0 150.090912 10475.0 151.075134 53895.0 154.122437 794815.0 160.052505 14702.0 160.098892 14122.0 160.112045 49252.0 161.05957 660795.0 161.083588 60241.0 161.10759 50995.0 162.114197 18045.0 162.127457 120188.0 163.074921 189582.0 164.082962 430612.0 173.10704 13744.0 174.11499 51300.0 175.122772 164718.0 176.046707 36858.0 177.054321 195817.0 180.807861 9242.0 187.122055 11117.0 188.131088 17751.0 191.070023 13005695.0 192.077805 753413.0 192.093643 10875.0 201.138382 13956.0 205.085419 38236.0 215.117355 13342.0 217.133011 91400.0 219.101486 20742.0 227.153702 13312.0 229.134247 17145.0 239.168793 14767.0 240.124908 17589.0 253.133408 54231.0 253.16745 13571.0 254.17688 184389.0 255.184998 376423.0 256.131927 68408.0 256.191376 87476.0 257.174377 18999.0 257.20163 37073.0 260.200653 21147.0 268.132568 76534.0 268.205078 17765.0 271.179901 864153.0 272.187958 545182.0 272.222015 16182.0 273.195557 2839071.0 281.166443 36083.0 282.172882 134485.0 283.156036 633317.0 285.160217 14578.0 285.198151 14688.0 285.231445 104729.0 296.163635 20589.0 299.175293 85909.0 300.184113 69248.0 301.226624 22153.0 311.211914 11893.0 312.19577 94088.0 313.192139 118108.0 314.175995 39943.0 319.14325 15409.0 322.144196 47068.0 324.19516 19477.0 325.165375 22214.0 326.175171 44547.0 335.140778 10448.0 337.113159 11553.0 337.154663 66639.0 338.159027 11109.0 339.169067 213888.0 343.175903 21685.0 344.185059 381940.0 349.153503 17299.0 350.161285 86288.0 351.169586 520002.0 352.180084 10200.0 365.184998 776341.0 421.2099 23385.0 445.24762 58511.0 446.256226 23291.0 447.263062 870232.0 449.2435 17684.0 463.258331 74130.0 464.265625 95909.0 475.298248 46266.0 478.282715 39365.0 493.305298 35508596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108777 PEPMASS=247.157 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(3 ,4-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H40N2O4/c1-5-31(6-2)24-14-12-23(13-15-24)29-25-9-7-8-18-30(25,34)19-20-32(29)28(33)17-11-22-10-16-26(35-3)27(21-22)36-4/h10-17,21,25,29,34H,5-9,18-20H2,1-4H3/b17-11+ INCHIAUX=JUVWKLNEQWVVNU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108777 SCANS=6343 53.169781 2389.0 62.24044 2508.0 74.134857 2491.0 78.218842 2741.0 82.403236 2978.0 99.695633 2802.0 105.069679 2748.0 113.58345 2939.0 119.049149 3329.0 122.096443 44609.0 132.055862 3687.0 134.095749 19244.0 134.607147 3824.0 135.103897 3480.0 136.112122 26685.0 136.218094 2609.0 144.474609 2653.0 147.044647 2910.0 147.104813 4137.0 148.051773 16895.0 148.099869 4608.0 149.056595 2744.0 149.10759 12903.0 150.127823 11198.0 151.075241 43104.0 154.123001 4085.0 156.109329 4955.0 160.051956 16068.0 161.059479 3157.0 161.107208 103719.0 161.122147 4000.0 162.112137 3767.0 162.12735 3719.0 163.07518 98209.0 164.079926 3366.0 164.275497 2463.0 169.075836 6375.0 170.085037 3729.0 175.121887 3388.0 176.046341 21664.0 177.138809 15421.0 190.146072 11511.0 191.070038 2219215.0 192.073273 113665.0 198.127121 3727.0 202.861664 2598.0 220.095352 2984.0 226.158829 13698.0 227.168457 22238.0 228.171555 2499.0 229.09726 11199.0 238.150894 231846.0 238.652756 46188.0 240.174957 4220.0 242.033432 3037.0 247.156113 20931.0 255.185715 18406.0 256.201965 63415.0 257.202484 6671.0 283.216431 23263.0 285.231964 1350644.0 286.235168 119501.0 301.228668 5518.0 303.242279 293841.0 304.245758 27443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108778 PEPMASS=340.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-y l))acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(Cc1nnc(O)nc1O)=NN=Cc1c(O)ccc2ccccc12 INCHI=InChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+ INCHIAUX=SQGCPNYRAGYYMA-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108778 SCANS=6344 52.213711 3067.0 53.505009 2654.0 55.02953 42126.0 72.488968 2791.0 81.224213 2552.0 83.024261 28803.0 86.882874 3244.0 91.51342 2547.0 115.054321 26324.0 118.644402 3571.0 124.420471 2781.0 125.04586 6615.0 126.029716 293095.0 142.065308 51821.0 143.049194 16046.0 144.040298 145569.0 145.064987 19354.0 153.01767 4150.0 153.039795 3089.0 154.024643 219355.0 154.065277 3850.0 167.056305 11543.0 168.051529 5309.0 169.075745 78669.0 170.059906 1686255.0 171.051529 17016.0 171.067795 24933.0 172.60199 3553.0 187.086456 1213129.0 196.0466 57290.0 213.06665 7122.0 308.065674 20388.0 340.103577 2538840.0 363.249756 2867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108779 PEPMASS=338.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-y l))acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(Cc1nnc(O)nc1O)=NN=Cc1c(O)ccc2ccccc12 INCHI=InChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+ INCHIAUX=SQGCPNYRAGYYMA-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108779 SCANS=6345 66.743263 3270.0 68.108162 2060.0 73.951553 2434.0 91.957642 2156.0 92.375969 2352.0 98.02459 10353.0 118.652252 3015.0 126.030861 28499.0 136.213715 3083.0 152.010269 152296.0 152.024277 6162.0 157.066071 63175.0 168.028763 3501.0 168.045349 4643.0 185.07251 44039.0 185.504547 2450.0 194.032181 3516.0 269.906158 2636.0 294.962891 2725.0 295.085083 2935.0 306.050629 3109.0 338.089905 222795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108780 PEPMASS=362.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-y l))acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(Cc1nnc(O)nc1O)=NN=Cc1c(O)ccc2ccccc12 INCHI=InChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+ INCHIAUX=SQGCPNYRAGYYMA-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108780 SCANS=6346 63.266151 2960.0 72.668983 2310.0 76.145981 2540.0 86.846428 2585.0 136.207977 2548.0 141.302383 3095.0 170.042343 3423.0 176.006744 31685.0 185.502167 2703.0 195.064331 3415.0 209.068268 4740.0 209.275314 5759.0 218.028122 17460.0 315.6875 2896.0 321.066467 5051.0 339.076294 37834.0 362.085236 2898733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108781 PEPMASS=677.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-y l))acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(Cc1nnc(O)nc1O)=NN=Cc1c(O)ccc2ccccc12 INCHI=InChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+ INCHIAUX=SQGCPNYRAGYYMA-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108781 SCANS=6347 56.593349 4040.0 63.011349 3013.0 80.013863 20551.0 83.024834 15124.0 96.008888 8392.0 97.040962 3466.0 98.024658 54445.0 108.020027 8047.0 125.02298 3682.0 126.030884 160447.0 139.229279 3723.0 151.026199 7611.0 152.010178 721461.0 157.065903 461375.0 167.061935 3894.0 168.029343 21709.0 168.045624 37915.0 169.036484 13583.0 170.061356 6925.0 185.053696 6216.0 185.072159 183410.0 194.03302 5130.0 211.051102 6261.0 227.367828 4257.0 239.396103 3735.0 267.077271 7521.0 295.085205 5723.0 338.089996 3190639.0 420.859955 4121.0 491.454315 3950.0 521.869812 4576.0 547.766785 3708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108782 PEPMASS=376.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-{2-[(3-chlorophenyl)methylthio]eth yl}prop-2-enamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCCSCc1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClNO3S/c20-16-3-1-2-15(10-16)12-25-9-8-21-19(22)7-5-14-4-6-17-18(11-14)24-13-23-17/h1-7,10-11H,8-9,12-13H2,(H,21,22)/b7-5+ INCHIAUX=YTPAFQIMFNEEJJ-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108782 SCANS=6348 63.02037 17492.0 63.023708 63143.0 65.749748 12947.0 89.038483 354652.0 117.033371 642716.0 125.014938 235219.0 135.043823 164847.0 136.236206 21889.0 145.028229 6155991.0 147.043823 395714.0 149.059494 19110.0 163.038666 2794278.0 175.038712 61447700.0 185.017639 130757.0 186.054596 292868.0 202.045837 20821.0 218.08107 175687.0 376.075836 3920574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108783 PEPMASS=398.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-{2-[(3-chlorophenyl)methylthio]eth yl}prop-2-enamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCCSCc1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClNO3S/c20-16-3-1-2-15(10-16)12-25-9-8-21-19(22)7-5-14-4-6-17-18(11-14)24-13-23-17/h1-7,10-11H,8-9,12-13H2,(H,21,22)/b7-5+ INCHIAUX=YTPAFQIMFNEEJJ-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108783 SCANS=6349 50.014912 3070.0 50.724991 2779.0 82.40535 4032.0 86.501694 2899.0 92.38607 3228.0 117.297623 2793.0 158.260406 3102.0 272.034027 7147.0 273.040894 6221.0 398.058014 7542950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108784 PEPMASS=420.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-{2-[(3-chlorophenyl)methylthio]eth yl}prop-2-enamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCCSCc1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClNO3S/c20-16-3-1-2-15(10-16)12-25-9-8-21-19(22)7-5-14-4-6-17-18(11-14)24-13-23-17/h1-7,10-11H,8-9,12-13H2,(H,21,22)/b7-5+ INCHIAUX=YTPAFQIMFNEEJJ-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108784 SCANS=6350 87.340584 2555.0 102.439301 2395.0 118.690353 2668.0 135.952072 2443.0 156.987869 26908.0 184.892853 2429.0 215.704056 2775.0 238.623993 2421.0 355.044189 2566.0 374.064117 18015.0 379.983368 2688.0 399.979919 5601.0 419.981964 24502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108785 PEPMASS=410.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-{2-[(3-chlorophenyl)methylthio]eth yl}prop-2-enamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCCSCc1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClNO3S/c20-16-3-1-2-15(10-16)12-25-9-8-21-19(22)7-5-14-4-6-17-18(11-14)24-13-23-17/h1-7,10-11H,8-9,12-13H2,(H,21,22)/b7-5+ INCHIAUX=YTPAFQIMFNEEJJ-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108785 SCANS=6351 61.256512 2213.0 66.678993 2253.0 67.115913 2789.0 72.239304 2499.0 74.488907 2671.0 74.887672 2467.0 82.416122 2529.0 86.874413 2020.0 92.397491 3363.0 115.968086 2262.0 136.072632 2036.0 143.191299 2401.0 158.007965 2321.0 208.169022 11220.0 245.098328 2403.0 307.622162 2414.0 371.176239 2565.0 410.112457 4239.0 426.002563 2514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108786 PEPMASS=320.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)-Scopolamine N-oxide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12?,13-,14-,15-,16+,18?/m0/s1 INCHIAUX=GSYQNAMOFFWAPF-LPCKZPPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108786 SCANS=6352 58.029259 39106.0 58.065639 59651.0 60.04488 234603.0 62.18293 9173.0 65.039017 14179.0 67.054642 391120.0 68.049683 16508.0 68.914223 9076.0 69.033791 15332.0 69.070297 15639.0 70.06546 45868.0 72.044838 46550.0 79.054497 558192.0 81.03376 133525.0 81.057579 65124.0 82.065338 42963.0 84.08139 12921.0 86.060043 17857.0 88.039398 13974.0 90.625053 9800.0 91.054527 63837.0 93.057518 94197.0 93.070007 90199.0 94.065262 4319169.0 95.049202 176708.0 95.073013 393308.0 96.080833 155157.0 98.060127 106481.0 98.096497 123295.0 100.112579 10228.0 103.054207 1005658.0 108.080727 307027.0 109.088699 76203.0 110.059753 85754.0 110.096527 82143.0 111.067734 10549.0 112.075539 12243.0 113.083153 10764.0 115.861237 8734.0 120.080688 165970.0 121.064743 1486107.0 121.138092 12230.0 125.084442 10867.0 126.091072 188062.0 127.099213 38646.0 136.075699 346122.0 137.083344 171295.0 138.073303 14966.0 138.079193 22379.0 138.091354 954389.0 154.086227 4898259.0 155.093948 489076.0 172.09671 3973017.0 212.918823 11380.0 247.378723 9545.0 290.141144 11014.0 303.14566 47783.0 319.142487 14929.0 320.148804 38795324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108787 PEPMASS=364.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(-)-Scopolamine N-oxide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12?,13-,14-,15-,16+,18?/m0/s1 INCHIAUX=GSYQNAMOFFWAPF-LPCKZPPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108787 SCANS=6353 56.777851 2343.0 61.927361 2237.0 71.451187 2223.0 82.417953 2726.0 118.489166 2406.0 119.817711 2545.0 136.240784 2517.0 158.432129 2276.0 185.426163 2650.0 332.230042 2682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108788 PEPMASS=318.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(-)-Scopolamine N-oxide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12?,13-,14-,15-,16+,18?/m0/s1 INCHIAUX=GSYQNAMOFFWAPF-LPCKZPPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108788 SCANS=6354 71.011223 2201.0 79.046539 2145.0 79.292397 2352.0 86.867867 2020.0 91.820663 1938.0 103.055138 2941.0 117.03434 11232.0 147.04483 58793.0 199.235657 2186.0 208.616821 2390.0 215.134369 2024.0 228.892151 3143.0 272.882812 4547.0 326.458771 2573.0 554.375 2602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108789 PEPMASS=356.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(OCc2ccccc2)OC(CO)C(O)C1O INCHI=InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18) INCHIAUX=SKOZFDIGKDPQBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108789 SCANS=6355 55.018372 3497.0 59.013302 9396.0 73.960007 2517.0 83.013397 15491.0 100.040314 80224.0 101.024117 3147.0 112.040337 109098.0 126.054527 2921.0 128.035004 24168.0 129.461273 2269.0 142.051086 9671.0 154.050446 4894.0 157.987427 2405.0 193.468582 3265.0 202.071854 158411.0 310.129608 560322.0 356.135834 41801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108790 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(OCc2ccccc2)OC(CO)C(O)C1O INCHI=InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18) INCHIAUX=SKOZFDIGKDPQBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108790 SCANS=6356 56.0499 4067.0 60.044891 46531.0 61.028919 14951.0 64.701424 3022.0 66.735649 3043.0 69.03363 6798.0 72.044937 12108.0 80.049629 6755.0 81.033722 31817.0 84.044601 227325.0 91.054337 459591.0 96.044403 126536.0 97.028374 45743.0 98.060043 171845.0 98.065681 2794.0 98.067619 3563.0 99.044067 20056.0 100.039162 4588.0 108.044083 8035.0 109.028442 63441.0 114.05481 15626.0 116.070297 3362.0 124.039177 12202.0 126.054893 1022927.0 127.038887 52127.0 136.194046 3371.0 138.054932 3191680.0 140.070648 12336.0 144.065445 747687.0 156.065247 5953.0 162.075623 6620.0 163.176712 3606.0 168.065384 1464671.0 169.065613 4881.0 174.090652 6715.0 186.075882 1734961.0 199.075073 3487.0 204.086487 2768967.0 216.101837 17719.0 217.086716 5826.0 234.11145 5276.0 271.026672 3050.0 294.133514 67938.0 311.530151 3396.0 312.143799 60667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108791 PEPMASS=334.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(OCc2ccccc2)OC(CO)C(O)C1O INCHI=InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18) INCHIAUX=SKOZFDIGKDPQBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108791 SCANS=6357 53.888062 2942.0 70.759827 2826.0 73.944817 4903.0 79.910583 2995.0 84.956863 2874.0 85.111351 2920.0 98.070877 3177.0 102.091476 3806.0 104.27227 3980.0 104.640587 3045.0 123.116524 3584.0 147.153961 3073.0 226.068344 16623.0 334.125488 10001588.0 352.135834 19746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108792 PEPMASS=310.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(OCc2ccccc2)OC(CO)C(O)C1O INCHI=InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18) INCHIAUX=SKOZFDIGKDPQBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108792 SCANS=6358 55.018459 14367.0 58.029388 49190.0 59.013371 72071.0 71.013573 37878.0 72.008568 4055.0 72.992897 2855.0 73.960617 3006.0 79.643806 2361.0 82.02964 15967.0 83.013657 88146.0 84.045326 12410.0 85.029266 10967.0 86.024521 26214.0 89.024277 23964.0 89.925652 3056.0 94.029877 6398.0 97.02951 2630.0 99.009064 11471.0 100.040413 726586.0 101.024521 31366.0 103.920776 6390.0 107.050621 2769.0 110.024681 6699.0 112.040443 1016738.0 113.024612 19931.0 114.055969 25082.0 123.137733 2670.0 124.040382 14895.0 125.024513 4966.0 126.055763 5832.0 128.035309 252129.0 136.040359 15697.0 140.035217 12426.0 142.050888 92717.0 154.050659 44115.0 154.524933 2429.0 157.491302 3039.0 166.051559 4334.0 184.061996 12543.0 196.17215 2866.0 202.072296 1203056.0 203.075165 2637.0 215.666245 2885.0 310.129974 556832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108793 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ginkgolide B CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-SRJUFZACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108793 SCANS=6359 56.450581 2890.0 57.034081 7315.0 69.034103 30639.0 71.013687 4140.0 71.04998 12705.0 72.992844 374739.0 73.029037 31123.0 76.737793 3292.0 81.034348 3395.0 85.029297 19424.0 85.245811 3433.0 92.39357 3953.0 95.437943 2980.0 97.02951 69557.0 97.036041 4099.0 99.045227 15918.0 109.029716 6473.0 110.044991 3192.0 113.024551 749884.0 118.674347 3818.0 121.02951 4369.0 125.024544 852698.0 141.019592 141212.0 143.03508 31991.0 149.061264 13421.0 149.098633 4586.0 159.448044 3228.0 163.113403 3891.0 165.056274 7251.0 165.129028 3748.0 174.032455 18028.0 175.040176 13962.0 177.09082 4310.0 177.128845 5218.0 179.107864 39692.0 181.123718 7510.0 193.1241 6142.0 203.108215 5819.0 204.115982 14927.0 205.12355 5043.0 207.103592 13333.0 209.046173 17810.0 209.119797 4500.0 215.145111 16893.0 217.124664 4743.0 225.114334 14465.0 231.103287 32906.0 231.139557 6168.0 232.110352 49587.0 233.155319 13933.0 243.138474 48518.0 247.134583 11150.0 249.114883 13872.0 259.134247 15947.0 261.149597 64250.0 263.12973 17147.0 269.119598 4026.0 275.12854 21987.0 277.145203 19742.0 281.10379 14644.0 287.129547 52852.0 289.141357 4027.0 305.139191 57582.0 307.119812 38779.0 321.134491 5330.0 323.150421 11854.0 331.120819 3544.0 349.129791 115303.0 367.140228 3267579.0 379.145142 4097.0 395.135071 355661.0 405.117798 13349.0 423.130157 1099888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108794 PEPMASS=847.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ginkgolide B CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-SRJUFZACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108794 SCANS=6360 66.877342 4652.0 69.034119 51534.0 71.013382 6269.0 71.049812 6735.0 72.992844 499417.0 73.029297 67628.0 80.168472 5254.0 85.029343 26677.0 97.029411 107674.0 99.044899 24587.0 101.024147 5115.0 104.452721 5356.0 113.024429 1620110.0 125.024323 1795556.0 132.186478 5097.0 136.218842 5278.0 141.019165 186234.0 143.034561 56441.0 149.060791 25826.0 157.98381 5529.0 165.055649 11113.0 174.031982 28605.0 175.039871 8434.0 177.128204 6455.0 179.107666 87649.0 181.122574 6411.0 193.123627 22696.0 197.117661 8907.0 203.106613 7143.0 204.11525 26834.0 205.122467 7328.0 207.102631 23203.0 208.072311 11235.0 209.04509 51467.0 209.118088 5128.0 215.14357 36452.0 217.12326 6519.0 225.113434 12631.0 231.102249 95265.0 231.139481 12201.0 232.110153 129704.0 233.119431 6560.0 233.154419 42569.0 243.139709 100785.0 247.133865 20170.0 249.113419 41443.0 249.15123 4934.0 253.108078 6127.0 259.134979 30219.0 261.149475 217117.0 263.128448 11475.0 275.129181 54044.0 276.23114 4981.0 277.144012 32550.0 279.160553 5893.0 281.101868 21213.0 287.12851 147190.0 291.125031 6378.0 293.140442 9087.0 303.431061 9874.0 305.139435 136866.0 307.120667 50459.0 323.148254 35608.0 331.119293 5158.0 335.113831 6182.0 349.129547 259455.0 367.140015 5772979.0 368.143097 26142.0 379.138428 10929.0 395.134644 760989.0 405.121246 20525.0 423.130066 6227469.0 424.133362 21347.0 557.890503 6343.0 668.078064 5683.0 719.250732 5535.0 847.268127 3096537.0 848.269409 22103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108795 PEPMASS=447.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ginkgolide B CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-SRJUFZACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108795 SCANS=6361 64.384888 4139.0 68.754227 3958.0 96.273949 3464.0 101.06086 3992.0 104.2864 5996.0 105.771187 3813.0 140.434418 3854.0 190.655624 4176.0 210.084503 5653.0 401.037048 6354.0 444.686462 22264.0 447.125275 21706708.0 449.585266 22998.0 449.651184 6299.0 465.133453 21906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108796 PEPMASS=425.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ginkgolide B CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-SRJUFZACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108796 SCANS=6362 55.05444 6433.0 57.03381 23370.0 57.036678 4014.0 57.070301 102659.0 59.049511 53835.0 67.054619 7046.0 69.033653 16343.0 69.070168 45856.0 71.012787 3907.0 71.085899 41131.0 73.028488 6065.0 79.054207 5791.0 81.069878 8766.0 82.397491 3859.0 83.012978 86772.0 83.048981 6815.0 83.085892 34363.0 84.045563 4410.0 85.028557 5353.0 87.080421 6923.0 91.054703 6524.0 93.069633 24528.0 95.049057 5668.0 95.085579 105344.0 97.027946 21172.0 97.064987 32716.0 101.023247 14011.0 105.069344 18689.0 107.049072 5558.0 107.085693 14139.0 109.064583 31985.0 111.080276 54417.0 113.022987 19523.0 113.087509 6188.0 113.095947 143578.0 115.038567 8874.0 117.069344 6500.0 119.049049 6149.0 119.08506 23456.0 121.064491 8478.0 121.101662 4536.0 123.043503 4603.0 123.080406 5359.0 125.02314 9417.0 127.038368 25429.0 129.069717 17214.0 131.048767 8510.0 131.085297 20133.0 133.064819 29391.0 133.100845 5759.0 135.043503 6643.0 135.08075 4800.0 137.059158 7627.0 139.038193 5922.0 141.070053 6853.0 142.077347 6350.0 143.03334 15683.0 143.085541 33052.0 144.092514 4454.0 145.028 8357.0 145.049362 18261.0 145.064438 128789.0 145.100998 59377.0 147.043381 18165.0 147.080688 31872.0 147.116241 19012.0 149.022446 5533.0 149.059753 28929.0 151.038177 5298.0 151.074432 9137.0 153.018021 7630.0 155.085114 26354.0 156.092453 9239.0 157.063995 20862.0 157.100845 82648.0 157.971268 5024.0 159.044266 19588.0 159.080276 52391.0 159.116974 27885.0 160.089462 4377.0 161.059952 43418.0 161.095703 21135.0 163.038712 62318.0 163.074203 9761.0 163.111755 17058.0 165.017212 5291.0 165.054581 8631.0 165.090439 4257.0 167.085144 19584.0 169.064072 6987.0 169.100418 31446.0 171.043167 6078.0 171.080276 62226.0 171.116684 33842.0 173.060181 39253.0 173.095795 95959.0 175.039001 42795.0 175.07518 38655.0 175.110992 34115.0 177.017944 5167.0 177.054276 105180.0 177.090561 20577.0 179.03302 26655.0 179.085831 7777.0 181.063858 4871.0 181.100952 16497.0 182.108368 4360.0 183.043442 6480.0 183.079712 48625.0 183.116562 8860.0 185.059891 49063.0 185.0961 150706.0 185.13121 8976.0 186.103561 7197.0 187.038315 15691.0 187.075256 71771.0 187.11142 74224.0 187.147171 5625.0 189.017426 20320.0 189.054611 49365.0 189.090515 32626.0 189.127701 5712.0 191.033691 39226.0 191.069183 28653.0 191.106247 32324.0 193.049164 20027.0 195.028915 6496.0 195.079773 16504.0 195.116074 23070.0 197.043976 17906.0 197.061523 6255.0 197.095932 60048.0 197.131287 38213.0 199.038467 20419.0 199.075546 57570.0 199.110428 39935.0 200.082962 4261.0 201.018326 8813.0 201.055359 45274.0 201.090714 125852.0 201.126541 8328.0 202.061279 7169.0 203.033035 23674.0 203.070129 55028.0 203.105408 51542.0 205.049622 58285.0 205.084366 29392.0 205.120819 4873.0 207.028671 89221.0 207.063431 5296.0 207.117462 27957.0 209.044281 8335.0 209.095703 19382.0 209.131866 22386.0 210.102676 16305.0 211.075638 53672.0 211.111053 25282.0 213.053665 25463.0 213.090607 210041.0 213.12561 51640.0 214.098663 5455.0 215.034088 9989.0 215.070801 63209.0 215.106308 80856.0 215.141541 36056.0 217.049637 51383.0 217.085602 58446.0 217.121979 16824.0 219.029755 30094.0 219.064636 36017.0 219.100876 101957.0 221.043762 66181.0 221.115906 7091.0 222.102798 4533.0 223.075058 21205.0 223.111511 53559.0 225.053848 4495.0 225.090744 96702.0 225.127136 97629.0 227.033447 42250.0 227.06929 56057.0 227.10614 59430.0 227.14299 39916.0 229.048996 66846.0 229.085648 201800.0 229.121338 22927.0 231.02858 8211.0 231.063828 36937.0 231.101196 188761.0 231.137924 19277.0 233.043182 19124.0 233.07782 32849.0 233.117813 7806.0 233.152756 6525.0 235.05957 19644.0 235.112869 37571.0 237.088745 6130.0 237.128464 35775.0 238.098297 9185.0 239.070404 34777.0 239.106247 18008.0 241.049149 7316.0 241.054703 7790.0 241.08519 147392.0 241.121414 92763.0 242.09227 4420.0 243.065308 30055.0 243.100937 102676.0 243.136917 73948.0 245.044205 68551.0 245.080154 133555.0 245.116165 26826.0 247.059662 49866.0 247.095901 109957.0 249.0383 16281.0 249.111313 22610.0 251.074448 7850.0 251.106079 84387.0 253.08609 33183.0 253.12146 170537.0 254.093155 4619.0 255.027985 15821.0 255.065125 17016.0 255.100708 51503.0 255.137405 61343.0 257.046356 15314.0 257.08017 274410.0 257.115204 26319.0 259.061127 19068.0 259.095886 209342.0 259.131775 72845.0 261.041901 4776.0 261.076416 23525.0 261.111633 44501.0 261.147858 36087.0 263.056519 14531.0 263.091309 18287.0 263.10733 18097.0 265.107178 41074.0 267.066803 6652.0 269.0802 55735.0 269.116364 173836.0 270.087769 9030.0 271.063263 8786.0 271.095886 84042.0 271.132172 133961.0 271.163422 6587.0 273.038666 79015.0 273.075165 33088.0 273.111298 30722.0 273.147095 18451.0 275.055481 34746.0 275.090607 387952.0 277.073456 9111.0 277.106049 63931.0 277.139374 7624.0 279.10083 95834.0 281.117157 110921.0 283.062469 7015.0 283.095184 28183.0 283.132416 32788.0 285.075043 55927.0 285.111267 20428.0 287.053314 21236.0 287.090515 73786.0 287.127228 136387.0 289.071228 9769.0 289.10611 122316.0 289.142609 83316.0 291.04834 20412.0 293.100311 27656.0 297.076447 18199.0 297.111389 225447.0 299.09671 7653.0 299.127075 189777.0 301.033875 19769.0 301.069366 28804.0 301.106384 28814.0 301.138916 50405.0 303.085388 50449.0 303.122131 41093.0 305.101532 404626.0 305.13736 44100.0 307.097198 47378.0 307.153259 4557.0 309.110382 38673.0 315.085297 41803.0 315.121857 314356.0 317.137665 82903.0 319.043701 69957.0 319.117096 27636.0 321.09613 250957.0 321.131622 9054.0 323.075714 4479.0 325.10614 172511.0 327.121765 156866.0 327.165649 5204.0 329.065277 6633.0 331.116364 6032.0 333.058716 9191.0 333.132294 162407.0 335.108673 4517.0 335.149078 22300.0 337.055054 110268.0 343.116821 401743.0 345.132019 104264.0 347.112793 33397.0 349.09259 4917.0 351.067657 5000.0 351.106323 5169.0 351.144379 66994.0 353.101074 69592.0 355.064941 26550.0 361.12735 1000073.0 363.143433 48292.0 369.151825 7680.0 371.111694 183849.0 379.137787 1009379.0 389.12207 514413.0 397.150299 7658.0 407.132629 470958.0 425.143219 5031755.0 443.153809 2340605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108797 PEPMASS=490.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-5-8-17(9-6-14)30-22-21(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)16-7-10-19(32-3)20(11-16)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=YONVAMYEXVEOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108797 SCANS=6363 53.075871 3073.0 70.502319 3331.0 92.376457 3241.0 131.048798 13101.0 148.039093 4332.0 163.07605 6631.0 164.070328 712949.0 165.054825 6028.0 189.079803 6360.0 216.10144 6786.0 217.073349 7136.0 231.183594 6388.0 232.09642 6458357.0 233.014343 6373.0 259.063843 87954.0 273.122803 6845.0 395.618225 3683.0 490.15332 3153443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108798 PEPMASS=512.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-5-8-17(9-6-14)30-22-21(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)16-7-10-19(32-3)20(11-16)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=YONVAMYEXVEOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108798 SCANS=6364 57.701561 3156.0 58.519272 2779.0 66.739319 3175.0 70.842697 3399.0 73.95034 4306.0 82.396217 3458.0 104.28598 3800.0 106.85463 2769.0 136.202728 3761.0 164.070328 166120.0 199.854813 3285.0 232.096497 989671.0 279.030731 80186.0 280.038055 72101.0 281.046234 299757.0 321.064056 3774.0 496.101685 5229.0 512.13562 3840573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108799 PEPMASS=488.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-5-8-17(9-6-14)30-22-21(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)16-7-10-19(32-3)20(11-16)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=YONVAMYEXVEOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108799 SCANS=6365 57.975109 79920.0 92.025421 6508.0 92.386787 3529.0 118.669121 3355.0 136.222794 3477.0 148.900848 3625.0 155.061539 89810.0 197.059586 94551.0 198.066986 20824.0 204.144257 3289.0 212.123688 4156.0 222.716049 3220.0 225.078156 272596.0 251.527649 3374.0 255.00351 6598.0 255.034698 192403.0 256.042572 3364647.0 257.050232 355963.0 445.134003 14719.0 476.479492 3787.0 488.139832 1334107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108800 PEPMASS=405.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O4/c1-15-9-11-17(12-10-15)26-23(25-19-8-6-5-7-18(19)24(26)27)16-13-20(28-2)22(30-4)21(14-16)29-3/h5-14,23,25H,1-4H3 INCHIAUX=OHXCBORNDQQAJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108800 SCANS=6366 56.443951 3784.0 73.955643 4148.0 101.957787 3139.0 120.044357 83418.0 124.107651 3200.0 130.028778 541190.0 132.044388 368216.0 150.05484 33850.0 167.069534 29751.0 181.088455 5458.0 195.066681 4900.0 196.075684 13053.0 198.09111 13561.0 208.075455 8059.0 208.532227 15817.0 209.082657 16372.0 210.091125 3936.0 212.069534 7556.0 224.070831 44624.0 225.077728 5295.0 226.086151 19943.0 236.069916 19157.0 237.077805 32177.0 238.085693 7881.0 239.093719 6070.0 240.065262 43012.0 250.050507 3682.0 252.065445 103562.0 254.08078 89284.0 255.089432 32346.0 264.064178 13662.0 265.072937 76178.0 266.081665 5209.0 267.08728 15272.0 268.060455 94114.0 269.066681 3525.0 270.111725 20267.0 282.076538 25057.0 283.08371 96484.0 286.144928 30400.0 298.107086 5449897.0 303.198242 4113.0 341.126526 3649.0 387.169403 45605.0 405.180237 3104079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108801 PEPMASS=427.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O4/c1-15-9-11-17(12-10-15)26-23(25-19-8-6-5-7-18(19)24(26)27)16-13-20(28-2)22(30-4)21(14-16)29-3/h5-14,23,25H,1-4H3 INCHIAUX=OHXCBORNDQQAJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108801 SCANS=6367 75.149162 3189.0 96.001877 3027.0 104.279701 2963.0 212.86908 3131.0 411.131714 3966.0 412.135895 4026.0 427.162537 6741526.0 429.450867 4101.0 445.171631 38010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108802 PEPMASS=449.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin-4-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O4/c1-15-9-11-17(12-10-15)26-23(25-19-8-6-5-7-18(19)24(26)27)16-13-20(28-2)22(30-4)21(14-16)29-3/h5-14,23,25H,1-4H3 INCHIAUX=OHXCBORNDQQAJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108802 SCANS=6368 51.840069 2954.0 54.707779 2433.0 70.893799 2454.0 73.965073 2739.0 82.405403 2104.0 86.007523 2756.0 122.873528 2705.0 161.699463 2577.0 235.087036 3205.0 242.180908 2361.0 267.054169 3570.0 282.077393 24137.0 297.10025 15675.0 403.166351 98371.0 408.974823 2852.0 448.983307 12877.0 449.144836 12084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108803 PEPMASS=439.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin-4-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O4/c1-15-9-11-17(12-10-15)26-23(25-19-8-6-5-7-18(19)24(26)27)16-13-20(28-2)22(30-4)21(14-16)29-3/h5-14,23,25H,1-4H3 INCHIAUX=OHXCBORNDQQAJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108803 SCANS=6369 54.899578 2643.0 55.18679 2515.0 66.755043 2563.0 87.190979 2278.0 92.393089 2588.0 112.525436 2406.0 136.237885 2932.0 138.571411 2306.0 211.050674 2725.0 263.737793 2478.0 304.985168 2594.0 352.986145 3080.0 354.980499 18747.0 374.988129 3009.0 418.974335 3558.0 438.98407 18550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108804 PEPMASS=338.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-[2-(4-chloropyrazolyl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NCCn2cc(Cl)cn2)cc1OCC INCHI=InChI=1S/C16H20ClN3O3/c1-3-22-14-6-5-12(9-15(14)23-4-2)16(21)18-7-8-20-11-13(17)10-19-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,21) INCHIAUX=ARACFQIIJDHDAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108804 SCANS=6370 58.12365 2907.0 66.499474 3150.0 66.767937 2837.0 68.166107 2950.0 82.428596 3343.0 91.069588 3102.0 92.413963 4264.0 93.10022 2736.0 137.023315 196708.0 165.054596 894825.0 193.085892 4828709.0 208.096603 39519.0 211.823318 3338.0 236.127914 308597.0 320.118073 3155.0 338.126282 498286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108805 PEPMASS=360.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-[2-(4-chloropyrazolyl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NCCn2cc(Cl)cn2)cc1OCC INCHI=InChI=1S/C16H20ClN3O3/c1-3-22-14-6-5-12(9-15(14)23-4-2)16(21)18-7-8-20-11-13(17)10-19-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,21) INCHIAUX=ARACFQIIJDHDAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108805 SCANS=6371 51.54245 2764.0 52.916229 2685.0 73.014442 2683.0 86.874443 2462.0 92.419594 3439.0 117.029503 2456.0 193.089188 3128.0 212.104111 3195.0 360.108032 2097330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108806 PEPMASS=382.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-[2-(4-chloropyrazolyl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NCCn2cc(Cl)cn2)cc1OCC INCHI=InChI=1S/C16H20ClN3O3/c1-3-22-14-6-5-12(9-15(14)23-4-2)16(21)18-7-8-20-11-13(17)10-19-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,21) INCHIAUX=ARACFQIIJDHDAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108806 SCANS=6372 55.002861 2128.0 73.980209 2378.0 100.991203 268373.0 104.333267 2197.0 210.845398 5466.0 305.667114 2565.0 336.112396 234696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108807 PEPMASS=372.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-[2-(4-chloropyrazolyl)ethyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NCCn2cc(Cl)cn2)cc1OCC INCHI=InChI=1S/C16H20ClN3O3/c1-3-22-14-6-5-12(9-15(14)23-4-2)16(21)18-7-8-20-11-13(17)10-19-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,21) INCHIAUX=ARACFQIIJDHDAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108807 SCANS=6373 55.214119 1980.0 55.626579 2316.0 85.092583 2122.0 92.427147 2593.0 104.346321 2692.0 118.718384 2498.0 123.027496 2873.0 136.288864 2767.0 139.061432 2364.0 178.125793 2304.0 188.492096 2320.0 235.925919 20380.0 351.197052 2281.0 372.091064 5613.0 372.161194 2301.0 392.816071 2483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108808 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(4-ethylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2CC)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-5-7-12(8-6-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=JYCNLFBNRVJTDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108808 SCANS=6374 61.200371 2997.0 106.06485 18261.0 130.06424 5212.0 134.060013 32078.0 134.096298 13871.0 137.045395 18714.0 145.088211 24721.0 151.060699 7037.0 160.075043 5930.0 175.061218 26970.0 181.017654 241370.0 185.377869 3255.0 195.012756 7509.0 195.033188 291773.0 209.012253 81215.0 209.048828 1437901.0 218.660187 3601.0 227.058624 6748.0 237.04361 8576858.0 250.075043 25412.0 261.378204 3969.0 275.077545 3871.0 279.714569 3371.0 340.12088 50832.0 358.132263 676456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108809 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(4-ethylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2CC)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-5-7-12(8-6-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=JYCNLFBNRVJTDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108809 SCANS=6375 71.148987 2376.0 87.462067 2661.0 93.046059 5223.0 94.401642 2957.0 115.884033 2399.0 135.031235 72682.0 158.061081 41731.0 163.062424 518060.0 166.044479 6132.0 179.002502 28264.0 179.057617 10277.0 192.048737 112159.0 194.02652 534788.0 195.034271 180991.0 207.034439 19588.0 209.050095 102370.0 235.029358 71641.0 282.135986 56537.0 306.591492 2863.0 313.11319 6393.0 356.118744 984208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108810 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(4-ethylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2CC)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-5-7-12(8-6-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=JYCNLFBNRVJTDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108810 SCANS=6376 60.475441 3212.0 60.532379 2710.0 75.956673 2689.0 84.041946 3295.0 84.802452 3144.0 114.491867 3211.0 118.647263 3233.0 125.125031 2890.0 138.105499 2797.0 187.058563 25009.0 208.314758 8982.0 208.336685 4975.0 216.044891 11332.0 218.023026 122575.0 227.053711 5159.0 231.030106 4730.0 259.025513 65737.0 365.091736 3214.0 380.114349 5023345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108811 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(4-ethylphenyl)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2CC)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-5-7-12(8-6-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=JYCNLFBNRVJTDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108811 SCANS=6377 73.957138 2797.0 82.402802 3255.0 85.10556 3712.0 104.291832 4489.0 121.424896 3139.0 136.218811 3373.0 163.0625 51654.0 179.003647 3671.0 192.048599 6764.0 194.026306 57246.0 195.034897 21079.0 208.131989 9739.0 235.029526 3936.0 238.846176 3287.0 249.91806 3658.0 304.915314 4146.0 356.119049 293270.0 573.396851 3499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108812 PEPMASS=290.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-11-yl)propanisothioc yanate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(CCCN=C=S)C1 INCHI=InChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2 INCHIAUX=UQILZNTYUBFCSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108812 SCANS=6378 50.456348 3235.0 51.398491 3166.0 52.01004 3268.0 52.36795 3233.0 55.148331 3545.0 66.731628 3397.0 67.04216 17923.0 71.990829 5583.0 74.006279 37417.0 91.776337 2948.0 92.537086 3077.0 100.021606 73143.0 108.904312 3652.0 112.021683 14138.0 113.328209 3994.0 132.044312 18888.0 133.05275 13851.0 134.059784 7907.0 146.060242 29068.0 146.096329 14338.0 148.075745 473502.0 155.683975 3351.0 158.06012 52341.0 160.07576 824602.0 161.083755 21950.0 162.091339 6401.0 172.075836 77184.0 174.091415 280889.0 187.086807 56419.0 189.102707 7037.0 191.11795 2306991.0 199.086044 16915.0 204.048737 12560.0 206.0634 3984.0 216.113159 351403.0 228.113342 4955.0 231.058029 5764.0 233.074265 5419308.0 256.144287 132877.0 273.104767 6379.0 288.859558 5620.0 290.131958 7692886.0 291.411774 4843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108813 PEPMASS=312.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-11-yl)propanisothioc yanate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(CCCN=C=S)C1 INCHI=InChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2 INCHIAUX=UQILZNTYUBFCSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108813 SCANS=6379 62.404709 3284.0 69.807426 2674.0 79.02124 3431.0 89.269409 2800.0 118.636078 3353.0 213.099747 470131.0 231.1082 3810.0 238.094986 157197.0 240.110947 52338.0 256.14386 21339.0 270.915649 6724.0 288.926514 30568.0 307.821533 3575.0 310.695007 16057.0 312.113617 11263713.0 313.540863 15743.0 313.580658 5414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108814 PEPMASS=288.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-11-yl)propanisothioc yanate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(CCCN=C=S)C1 INCHI=InChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2 INCHIAUX=UQILZNTYUBFCSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108814 SCANS=6380 50.694519 2587.0 52.341049 2676.0 52.866169 2557.0 55.381859 2373.0 57.975288 15516.0 64.019028 4320.0 66.736343 3093.0 73.94487 3164.0 93.359756 2400.0 94.029968 2669.0 98.007133 524213.0 104.27375 2568.0 108.045731 16514.0 120.045578 52923.0 136.197296 2826.0 146.061325 199736.0 153.007278 2246.0 157.953232 3194.0 189.103561 275162.0 212.393082 2763.0 254.129074 3264.0 259.895721 10061.0 288.118103 1570447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108815 PEPMASS=324.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-11-yl)propanisothioc yanate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(CCCN=C=S)C1 INCHI=InChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2 INCHIAUX=UQILZNTYUBFCSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108815 SCANS=6381 58.908562 1968.0 65.571129 2471.0 69.102493 2041.0 91.071747 2210.0 92.375107 3183.0 103.4403 2577.0 174.957306 2467.0 257.881195 2862.0 288.11853 14306.0 325.014618 2652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108816 PEPMASS=485.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST092794 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3 INCHIAUX=RMIVRCBSQPCSCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108816 SCANS=6382 55.054779 13469.0 55.176041 4803.0 59.049671 10465.0 67.054688 42243.0 69.033913 12221.0 69.070312 71891.0 71.049583 9501.0 79.054382 33605.0 81.070168 219053.0 83.049477 119778.0 83.085777 55536.0 85.065063 21820.0 91.054382 27134.0 92.637817 6877.0 93.070053 147850.0 95.049423 54454.0 95.08567 525670.0 97.064957 54188.0 97.100998 33240.0 99.080147 9071.0 105.070007 100423.0 107.0494 7334.0 107.085579 387061.0 109.064552 30747.0 109.093063 10707.0 109.10128 295476.0 111.080467 54610.0 111.117104 10248.0 119.076233 12139.0 119.085564 306219.0 121.06469 37393.0 121.101196 492244.0 123.080162 61825.0 123.116676 183904.0 123.237869 6326.0 125.096024 36027.0 130.088135 7798.0 131.08551 23713.0 133.101181 228890.0 135.080261 110659.0 135.116791 603487.0 137.096008 33141.0 137.132416 87483.0 139.075958 10024.0 139.111816 56531.0 143.085785 14045.0 145.101181 73225.0 147.08075 9297.0 147.116898 173996.0 149.096085 461594.0 149.132614 140249.0 151.111786 26164.0 151.147888 12786.0 153.127853 11856.0 155.10643 36203.0 157.101227 49474.0 159.116928 122581.0 161.096573 75951.0 161.132446 205835.0 163.111847 65542.0 163.147781 109772.0 165.126404 9989.0 171.117004 64390.0 173.096161 9592.0 173.132446 223700.0 175.111954 58920.0 175.148163 538978.0 177.12709 38504.0 177.163864 254383.0 179.106567 11998.0 179.142609 51165.0 181.121811 11292.0 185.132599 26316.0 187.111847 9452.0 187.147919 105880.0 189.127945 44500.0 189.163681 1315081.0 191.144073 24020.0 191.179398 190576.0 193.122864 6861.0 193.158478 29144.0 195.138626 7312.0 197.132141 35373.0 199.148102 252987.0 201.127533 22499.0 201.163422 73377.0 202.71965 6643.0 203.143051 28208.0 203.179413 35005.0 205.158112 8891.0 207.13829 7944.0 207.174942 76174.0 211.148499 33815.0 213.163483 80274.0 215.143402 129801.0 215.179596 56274.0 217.158493 503735.0 217.193253 45176.0 219.173874 23516.0 221.153427 57954.0 225.163116 24766.0 227.180054 87530.0 229.158218 30155.0 229.195984 42995.0 231.174744 64948.0 231.209457 9964.0 233.153885 12864.0 235.16925 293379.0 235.197327 9617.0 239.179764 13015.0 241.194122 58862.0 243.174301 8558.0 243.210938 52852.0 245.156082 9688.0 245.189758 91607.0 249.184616 269724.0 253.194321 137746.0 255.210159 41797.0 257.189941 72678.0 259.169281 94247.0 259.205261 27631.0 261.182434 7342.0 263.164917 13889.0 267.158539 8445.0 267.210541 55740.0 269.192474 11894.0 269.226105 13645.0 271.1716 11519.0 271.204987 292981.0 271.23584 12666.0 273.183533 12565.0 273.220703 8511.0 275.165924 48785.0 275.195984 8717.0 277.179657 90541.0 281.228729 7630.0 283.206207 11366.0 285.221252 47647.0 287.199951 12142.0 289.21521 12936.0 291.194733 43062.0 299.20224 21428.0 303.233032 42241.0 305.212036 41072.0 311.23642 9832.0 313.215363 49981.0 315.232788 11538.0 317.210663 14772.0 327.233002 22928.0 331.226288 449160.0 343.227142 23351.0 345.242004 28065.0 379.264526 9819.0 389.317169 59189.0 407.331268 146581.0 425.340942 256176.0 449.339783 57554.0 467.352356 116976.0 485.362305 22994926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108817 PEPMASS=969.718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST092794 CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3 INCHIAUX=RMIVRCBSQPCSCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108817 SCANS=6383 67.054398 9639.0 69.069633 12255.0 77.183983 5466.0 79.053818 8135.0 81.070129 58249.0 82.395859 6711.0 83.048759 31223.0 83.085564 8149.0 85.064827 8511.0 90.335777 6567.0 93.069527 22317.0 95.048683 21127.0 95.085632 148294.0 97.064407 6970.0 105.069153 30618.0 107.08548 102171.0 109.064278 7114.0 109.100983 89674.0 111.079514 21752.0 119.085342 90373.0 121.064072 9442.0 121.101112 152130.0 123.079948 7887.0 123.116493 65552.0 125.09549 7178.0 133.101059 73595.0 135.079529 32372.0 135.11676 222155.0 136.206528 5966.0 137.095734 7542.0 137.132111 11542.0 139.110672 31610.0 145.100159 13781.0 147.11644 54701.0 149.096115 110026.0 149.132553 63879.0 151.110886 8030.0 153.126404 10836.0 155.105347 11256.0 157.10112 6927.0 159.115936 31229.0 161.096466 20663.0 161.132477 80750.0 163.111023 11348.0 163.147278 40904.0 166.861404 6418.0 171.115753 11728.0 173.132187 79313.0 175.111099 19295.0 175.132141 8064.0 175.148117 219063.0 177.126541 8703.0 177.163422 117861.0 179.106812 7691.0 179.141968 30635.0 181.121536 6515.0 185.130936 6426.0 187.146896 36134.0 189.163498 640645.0 191.142059 8580.0 191.179459 112060.0 193.122833 6547.0 199.147873 72184.0 201.127045 6408.0 201.162384 23640.0 203.14209 8443.0 203.179001 8155.0 207.174606 42890.0 211.147919 7669.0 213.162689 26946.0 215.141708 34944.0 215.178513 33827.0 217.158386 208657.0 217.194275 9112.0 219.173828 8758.0 221.153946 13977.0 227.140961 7564.0 227.178192 36719.0 229.194519 7158.0 231.173325 24053.0 233.151947 10320.0 235.168961 178712.0 241.19368 25156.0 243.211258 9055.0 245.153275 7294.0 245.188965 59388.0 249.184631 184264.0 253.193604 34936.0 255.208908 11667.0 257.187622 21153.0 259.168701 30304.0 259.200409 7422.0 267.209198 24260.0 271.204956 115251.0 273.218903 8925.0 275.164886 12652.0 277.180054 84465.0 285.221222 23629.0 287.200012 13382.0 291.193756 11606.0 299.197906 11105.0 301.218079 7885.0 303.230988 25304.0 305.210724 38501.0 313.214722 11383.0 317.212067 10105.0 331.226196 317199.0 341.246704 7967.0 343.225708 8141.0 389.317383 44752.0 407.330658 111176.0 425.340759 165062.0 433.187256 5755.0 449.339661 46161.0 467.352814 77630.0 483.350677 9200.0 484.351593 10766.0 485.362 14919995.0 486.363983 23515.0 487.374817 7428.0 526.383118 6595.0 969.716125 623508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108818 PEPMASS=247.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=17695-46-4 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3 INCHIAUX=WKPUJZVCZXWKCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108818 SCANS=6384 65.572701 2958.0 66.369751 2594.0 71.049393 5823.0 77.724289 2824.0 78.277672 2827.0 92.380112 3609.0 105.069763 50529.0 121.064728 13406.0 133.064545 7432.0 149.060333 3579.0 176.432312 3349.0 176.447556 5997.0 177.054428 10045381.0 177.664795 6477.0 237.03096 3486.0 247.096008 760892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108819 PEPMASS=236.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(2-methylpropanoylamino)benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1N=C(O)C(C)C INCHI=InChI=1S/C13H17NO3/c1-4-17-13(16)10-7-5-6-8-11(10)14-12(15)9(2)3/h5-9H,4H2,1-3H3,(H,14,15) INCHIAUX=IJLJGYLZERRALS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108819 SCANS=6385 50.599838 2595.0 53.002762 12399.0 70.481812 2642.0 71.04953 145806.0 79.60688 3243.0 82.408867 3010.0 86.227783 2157.0 120.044449 585160.0 165.054428 4241.0 166.086319 462889.0 190.086227 2453114.0 204.017532 13029.0 204.516983 2779.0 213.022583 5648.0 214.07814 2321.0 215.524841 4175.0 218.117249 4029.0 224.531021 3958.0 236.128006 19616.0 236.170471 3345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108820 PEPMASS=258.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(2-methylpropanoylamino)benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1N=C(O)C(C)C INCHI=InChI=1S/C13H17NO3/c1-4-17-13(16)10-7-5-6-8-11(10)14-12(15)9(2)3/h5-9H,4H2,1-3H3,(H,14,15) INCHIAUX=IJLJGYLZERRALS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108820 SCANS=6386 52.269001 2108.0 56.96526 44970.0 58.331848 2524.0 70.348083 2051.0 70.477821 2351.0 72.714844 2037.0 81.460388 2308.0 136.2229 2616.0 144.322403 2448.0 167.164185 1847.0 194.012253 16389.0 199.973206 2231.0 212.022919 131070.0 212.893677 2590.0 217.028427 4802.0 230.033524 62331.0 235.038864 46438.0 241.585815 2541.0 249.019363 2604.0 253.049179 15246.0 258.056427 11126.0 258.109863 276548.0 286.038269 2295.0 319.869873 2398.0 473.633179 2580.0 514.791504 2492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108821 PEPMASS=340.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C18H17N3O2S/c1-11-6-5-9-14(12(11)2)19-16(22)10-24-18-20-15-8-4-3-7-13(15)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=IKRHZOXFNZXZRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108821 SCANS=6387 75.971497 3262.0 105.069206 3876.0 107.073029 4792.0 107.085403 3401.0 117.070396 4026.0 119.08503 4373.0 122.096367 428368.0 132.044342 781893.0 134.096344 56599.0 137.653763 2965.0 145.04129 3871.0 147.068024 7073.0 150.054901 128917.0 162.091446 21648.0 164.990906 3050.0 177.066498 3123.0 191.027191 669231.0 193.042679 14606.0 212.154953 3482.0 212.862503 2987.0 218.185822 2947.0 219.022079 5619470.0 222.667389 3050.0 233.20842 3001.0 298.099121 5155.0 322.100067 6611.0 340.110809 645181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108822 PEPMASS=338.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C18H17N3O2S/c1-11-6-5-9-14(12(11)2)19-16(22)10-24-18-20-15-8-4-3-7-13(15)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=IKRHZOXFNZXZRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108822 SCANS=6388 57.975399 6032.0 64.753807 2510.0 68.369499 2561.0 92.378616 2466.0 104.284142 3006.0 136.20932 2851.0 143.815109 3186.0 145.040787 17614.0 145.077118 28491.0 161.035583 23425.0 176.004807 4776.0 177.012894 111222.0 189.013031 12446.0 191.028717 111384.0 217.007309 43812.0 224.752991 2776.0 254.54332 2680.0 264.11438 1554904.0 287.964661 2654.0 291.938843 3640.0 338.097015 404009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108823 PEPMASS=362.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C18H17N3O2S/c1-11-6-5-9-14(12(11)2)19-16(22)10-24-18-20-15-8-4-3-7-13(15)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=IKRHZOXFNZXZRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108823 SCANS=6389 67.331444 2818.0 69.29084 2443.0 92.367973 2951.0 100.905273 2815.0 167.021393 4369.0 174.803589 2825.0 197.391144 2623.0 211.714096 3115.0 213.008667 11071.0 215.024811 15793.0 241.003708 106023.0 319.527008 2676.0 338.593719 3008.0 362.092621 3840682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108824 PEPMASS=440.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26ClN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-13-19(25)5-4-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=BUQYDIOQGKXORD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108824 SCANS=6390 56.049961 76861.0 58.06559 67283.0 60.540298 3375.0 60.543861 3573.0 63.150089 3560.0 69.045113 3621.0 70.065552 448649.0 72.044762 6718.0 72.081139 78224.0 82.052673 28562.0 82.065399 4418.0 84.081169 4410.0 85.07621 16028.0 92.385567 4275.0 96.068512 7914.0 97.076149 2466372.0 98.083817 48727.0 99.091797 58515.0 111.091888 48796.0 131.086639 4102.0 145.064789 43163.0 159.080032 7470.0 173.06015 6784.0 175.074951 7506.0 186.091431 30291.0 187.075073 5751.0 214.085724 62053.0 216.102478 26888.0 225.079575 4378.0 226.085693 14899.0 228.102188 67118.0 242.118073 5504.0 243.151291 12659.0 256.120819 21615.0 258.133789 11288.0 265.098206 6150.0 271.14386 1872731.0 440.173218 6113414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108825 PEPMASS=462.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26ClN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-13-19(25)5-4-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=BUQYDIOQGKXORD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108825 SCANS=6391 104.303093 5448.0 106.064949 6269.0 118.672974 3609.0 130.064865 6049.0 132.043915 26583.0 158.059006 3566.0 186.955399 37414.0 187.252548 3771.0 187.958481 13169.0 188.952744 32364.0 189.956573 19941.0 203.081604 6915.0 208.529388 6059.0 208.549423 7032.0 215.081375 29990.0 228.988647 4377.0 229.997421 4657.0 231.000656 4713.0 231.995331 13792.0 243.076065 15922.0 267.018555 3963.0 272.026123 4973.0 274.023254 3987.0 282.361572 3444.0 288.08609 16734.0 396.0336 5122.0 441.002869 16590.0 441.505188 51723.0 442.003693 99094.0 450.507599 6600.0 451.00824 12694.0 462.001404 269232.0 462.154907 7855759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108826 PEPMASS=438.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26ClN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-13-19(25)5-4-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=BUQYDIOQGKXORD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108826 SCANS=6392 59.3965 2357.0 59.818581 2962.0 73.972099 3271.0 77.880333 2675.0 82.015442 2551.0 82.029778 4537.0 82.419823 3515.0 92.401138 2977.0 118.226059 3028.0 140.02742 152981.0 158.011856 2473.0 161.060501 2867.0 172.077194 13282.0 173.061005 14646.0 187.064423 10639.0 188.072342 6165.0 197.048996 50290.0 200.07222 11750.0 208.018799 14582.0 214.088455 21454.0 216.103897 11052.0 221.049423 6482.0 223.065018 13514.0 225.080353 46558.0 240.091339 11047.0 248.095657 3825.0 250.075607 4666.0 264.091705 10632.0 265.273743 2778.0 266.106903 78631.0 269.1315 10153.0 271.145721 33791.0 313.540009 2815.0 352.444733 2668.0 402.889679 2917.0 438.159912 1255591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108827 PEPMASS=323.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=decylubiquinone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O INCHI=InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 INCHIAUX=VMEGFMNVSYVVOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108827 SCANS=6393 55.05476 13644.0 57.070301 12181.0 67.054558 5648.0 69.070198 17807.0 69.285431 2822.0 71.085777 5575.0 79.054558 3126.0 81.070038 6746.0 83.085716 22601.0 91.054588 4205.0 91.519081 3026.0 93.069862 6899.0 95.085808 6487.0 97.10096 6002.0 105.069702 2793.0 109.064781 15188.0 111.043488 4205.0 121.064819 11291.0 123.0439 6047.0 123.080162 28786.0 127.075287 5647.0 133.063782 3508.0 136.051895 19333.0 137.059555 77341.0 139.063446 2711.0 139.075439 16050.0 140.046234 3937.0 147.043411 3089.0 149.059235 5642.0 151.075256 237493.0 153.054886 5733.0 154.06221 146239.0 155.07019 31047.0 161.059875 20791.0 161.096512 6156.0 163.074814 9934.0 164.047089 10623.0 165.054504 12054.0 167.070084 74920.0 169.085815 207448.0 170.056808 5440.0 175.075348 14847.0 179.069702 25806.0 181.085571 6569.0 182.057205 99825.0 183.064957 47108.0 183.802185 2891.0 185.080276 4471.0 189.091614 5617.0 193.085938 37976.0 196.073624 4841.0 197.080704 3851538.0 198.08403 6574.0 207.101822 32279.0 211.096558 18225.0 231.176071 4148.0 259.169281 32469.0 291.193329 35850.0 295.226288 4982.0 305.213409 3552.0 323.221069 1229336.0 341.081635 3158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108828 PEPMASS=322.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=decylubiquinone CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O INCHI=InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 INCHIAUX=VMEGFMNVSYVVOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108828 SCANS=6394 50.422359 2122.0 50.95966 1955.0 53.198738 2565.0 69.069923 2862.0 82.398949 2800.0 92.376534 3701.0 125.828217 2453.0 136.211502 2811.0 137.059769 2746.0 150.067123 9504.0 151.075104 3454.0 153.054413 9635.0 167.070114 5423.0 168.07753 8459.0 169.049637 24827.0 169.084946 4809.0 170.056488 4785.0 177.055817 2851.0 178.061981 9521.0 181.048615 12449.0 182.057007 2979.0 183.064667 5455.0 184.07254 10867.0 191.069611 18685.0 196.072891 100121.0 197.080612 273939.0 209.043488 2397.0 223.094391 8702.0 237.112488 2989.0 322.212799 386108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108829 PEPMASS=461.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(phenylethyl)a cetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-17(19-7-5-4-6-8-19)29-26(31)16-23-18(2)30(25-14-13-22(33-3)15-24(23)25)27(32)20-9-11-21(28)12-10-20/h4-15,17H,16H2,1-3H3,(H,29,31) INCHIAUX=OJLHSPQQDBREDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108829 SCANS=6395 50.015598 3314.0 51.023399 15147.0 54.43359 3806.0 54.500309 3042.0 72.138252 3942.0 74.47538 3423.0 75.022789 4158.0 75.874748 3213.0 79.017998 5371.0 79.05452 36161.0 79.756279 4273.0 82.417557 3762.0 86.999641 22929.0 103.054169 31229.0 105.069893 2427583.0 110.999924 7331.0 122.09713 4921.0 122.54969 3623.0 129.010696 3731.0 129.5634 3450.0 136.247345 4113.0 138.994507 4029763.0 174.091187 102028.0 180.143082 3411.0 201.102203 5738.0 202.086472 19378.0 208.392395 17279.0 270.064423 3709.0 298.065826 4405.0 303.224121 4578.0 312.077972 1366468.0 339.089569 33954.0 340.072723 132625.0 357.099579 3131144.0 461.161896 1817205.0 474.427917 4075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108830 PEPMASS=483.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(phenylethyl)a cetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-17(19-7-5-4-6-8-19)29-26(31)16-23-18(2)30(25-14-13-22(33-3)15-24(23)25)27(32)20-9-11-21(28)12-10-20/h4-15,17H,16H2,1-3H3,(H,29,31) INCHIAUX=OJLHSPQQDBREDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108830 SCANS=6396 73.963493 3701.0 118.674026 4746.0 133.154755 3659.0 157.993637 4630.0 192.743423 3627.0 239.143265 29579.0 240.147079 3998.0 254.63504 4362.0 278.894958 3917.0 394.618805 3339.0 415.114594 3458.0 462.203491 25941.0 462.706207 19337.0 468.123596 6320.0 480.339355 4871.0 480.41217 9306.0 483.144318 8864126.0 485.901947 6640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108831 PEPMASS=505.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(phenylethyl)a cetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-17(19-7-5-4-6-8-19)29-26(31)16-23-18(2)30(25-14-13-22(33-3)15-24(23)25)27(32)20-9-11-21(28)12-10-20/h4-15,17H,16H2,1-3H3,(H,29,31) INCHIAUX=OJLHSPQQDBREDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108831 SCANS=6397 61.9879 10421.0 62.24271 2130.0 65.175941 2428.0 66.984901 2428.0 73.976952 2850.0 81.765869 2609.0 112.985367 3275.0 147.768509 2482.0 154.990387 101190.0 196.020691 2449.0 210.776642 5538.0 219.61087 2804.0 238.642914 2656.0 241.30957 3152.0 297.054718 15684.0 302.533844 2666.0 306.136749 14564.0 312.078949 12120.0 321.160553 116508.0 459.147369 74506.0 504.979431 17003.0 505.152252 24665.0 528.612915 2937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108832 PEPMASS=495.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(phenylethyl)a cetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-17(19-7-5-4-6-8-19)29-26(31)16-23-18(2)30(25-14-13-22(33-3)15-24(23)25)27(32)20-9-11-21(28)12-10-20/h4-15,17H,16H2,1-3H3,(H,29,31) INCHIAUX=OJLHSPQQDBREDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108832 SCANS=6398 59.704731 2332.0 71.226662 2389.0 117.870934 2318.0 156.987625 12400.0 163.091751 2353.0 189.431351 2744.0 218.986557 3131.0 230.987518 4935.0 289.772766 2548.0 348.146545 2812.0 430.973511 5781.0 474.974579 3514.0 494.982178 27936.0 495.123749 58268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108833 PEPMASS=434.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-diethoxyphenyl)ethyl](6-methoxy-2-oxochromen-3-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCN=C(O)c2cc3cc(OC)ccc3oc2=O)cc1OCC INCHI=InChI=1S/C23H25NO6/c1-4-28-20-8-6-15(12-21(20)29-5-2)10-11-24-22(25)18-14-16-13-17(27-3)7-9-19(16)30-23(18)26/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,25) INCHIAUX=KEGAETFXPFKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108833 SCANS=6399 51.430191 2996.0 59.718288 3519.0 72.160637 2769.0 87.65419 3054.0 92.377243 3521.0 192.123871 3274.0 194.12941 2956.0 249.753098 2849.0 254.042236 3833.0 262.740234 3092.0 390.094086 19883.0 405.118286 6526.0 434.156464 5435886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108834 PEPMASS=412.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-diethoxyphenyl)ethyl](6-methoxy-2-oxochromen-3-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCN=C(O)c2cc3cc(OC)ccc3oc2=O)cc1OCC INCHI=InChI=1S/C23H25NO6/c1-4-28-20-8-6-15(12-21(20)29-5-2)10-11-24-22(25)18-14-16-13-17(27-3)7-9-19(16)30-23(18)26/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,25) INCHIAUX=KEGAETFXPFKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108834 SCANS=6400 52.368511 3337.0 55.78619 2829.0 64.32341 3068.0 66.745033 3774.0 71.67337 3748.0 74.463654 3140.0 83.824547 2799.0 88.726883 2971.0 91.054253 136067.0 91.485413 3452.0 93.069977 5334.0 104.286346 3341.0 109.064789 33374.0 119.049042 160628.0 119.058868 5509.0 119.086037 5688.0 121.064758 40102.0 136.051331 13465.0 136.215347 4532.0 137.05957 1542746.0 147.079987 6852.0 149.060196 3359.0 149.097046 3198.0 164.083374 42610.0 165.09082 2042666.0 175.03949 5592.0 193.122009 2524767.0 203.034927 18453.0 210.02121 14321.0 221.043945 310950.0 246.07576 14923.0 309.103149 4162.0 348.119843 7247.0 350.100433 6020.0 366.132812 68563.0 384.142944 70804.0 394.164001 270614.0 412.174469 3091771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108835 PEPMASS=436.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-(4-methoxy phenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)C=Cc1ccc(OC)cc1 INCHI=InChI=1S/C27H33NO4/c1-3-32-24-10-5-4-8-22(24)26-23-9-6-7-17-27(23,30)18-19-28(26)25(29)16-13-20-11-14-21(31-2)15-12-20/h4-5,8,10-16,23,26,30H,3,6-7,9,17-19H2,1-2H3/b16-13+ INCHIAUX=NWNQOAZCDWMOGB-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108835 SCANS=6401 53.918961 21433.0 62.317669 23382.0 67.054413 89852.0 73.948097 24637.0 79.05423 98575.0 83.085854 51271.0 89.0392 34966.0 91.054062 35832.0 103.053726 94836.0 104.28157 32958.0 105.06955 103766.0 107.048927 141904.0 107.085487 105869.0 109.100883 136173.0 111.08033 447195.0 118.041023 119434.0 119.060608 24519.0 121.064987 45980.0 123.079689 25627.0 127.492241 27963.0 133.064651 2936953.0 135.080292 2312353.0 136.112183 156775.0 145.065308 192771.0 146.035736 53158.0 147.080536 21091.0 150.090866 133912.0 151.07518 218323.0 154.122391 1045683.0 160.531403 118586.0 161.059555 85642152.0 161.590698 103883.0 162.091599 31564.0 173.095032 36478.0 176.105606 29276.0 178.086349 549551.0 185.095993 39691.0 199.111374 29378.0 204.101654 3998913.0 213.867035 26099.0 215.142731 115711.0 229.159271 151140.0 230.152802 26536.0 233.153091 3062710.0 241.157883 333989.0 249.626694 26244.0 256.169342 31407.0 258.184784 7444488.0 259.168427 289711.0 274.179504 37560.0 276.195221 5805316.0 286.179321 110288.0 296.164795 91622.0 314.174072 2513907.0 418.236237 2093121.0 433.890106 32892.0 436.247345 45315220.0 438.618713 40605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108836 PEPMASS=458.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-(4-methoxy phenyl)prop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)C=Cc1ccc(OC)cc1 INCHI=InChI=1S/C27H33NO4/c1-3-32-24-10-5-4-8-22(24)26-23-9-6-7-17-27(23,30)18-19-28(26)25(29)16-13-20-11-14-21(31-2)15-12-20/h4-5,8,10-16,23,26,30H,3,6-7,9,17-19H2,1-2H3/b16-13+ INCHIAUX=NWNQOAZCDWMOGB-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108836 SCANS=6402 54.542839 5111.0 55.396252 4792.0 61.346111 4765.0 74.675797 4566.0 77.677811 5395.0 84.035606 5417.0 87.679398 5822.0 118.646233 5482.0 157.967545 7379.0 212.701263 6778.0 250.120834 75123.0 296.159668 6553.0 429.194061 7998.0 443.208405 28716.0 455.702942 7353.0 458.229309 26599550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108837 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108837 SCANS=6403 64.101097 132237.0 66.61705 147592.0 73.02919 736994.0 92.360199 175120.0 108.063171 131734.0 117.05455 239557.0 118.629417 146860.0 135.954254 138104.0 136.061935 130842832.0 206.235657 147960.0 252.108978 16983708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108838 PEPMASS=274.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108838 SCANS=6404 58.950508 4321.0 62.264111 3901.0 70.279358 3700.0 72.507027 4194.0 74.113052 3814.0 75.981819 3625.0 83.629631 4383.0 88.539688 4486.0 115.949738 3755.0 115.984863 3540.0 118.646233 5199.0 139.03595 6682.0 147.934479 4455.0 148.49675 4436.0 148.547256 4048.0 152.246078 4600.0 158.043686 82947.0 171.043259 4559.0 274.09079 632063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108839 PEPMASS=286.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108839 SCANS=6405 60.09647 2131.0 72.066704 2166.0 73.955872 2514.0 82.398697 2531.0 97.814667 1980.0 104.286522 3209.0 136.210007 2485.0 155.141617 2373.0 181.898941 2636.0 183.913818 20860.0 239.90387 12437.0 257.913605 19023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108840 PEPMASS=250.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108840 SCANS=6406 69.373734 2269.0 71.122993 2058.0 73.946518 2265.0 112.985657 9289.0 113.988998 4924.0 116.061691 2208.0 120.5065 2534.0 134.047287 417327.0 138.750977 2067.0 155.976669 3928.0 157.9543 2805.0 250.094711 212913.0 347.148468 2693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108841 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(2,4-dimethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OC)cc1OC)O2 INCHI=InChI=1S/C19H16O6/c1-22-13-6-4-11(16(10-13)23-2)9-17-18(20)14-8-12(19(21)24-3)5-7-15(14)25-17/h4-10H,1-3H3/b17-9- INCHIAUX=ACQNDKXMOBGYKN-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108841 SCANS=6407 52.108669 2660.0 52.17614 2745.0 59.081749 3118.0 60.23988 3707.0 62.852558 2947.0 64.392868 3096.0 79.054573 5598.0 83.498337 3533.0 89.646477 3069.0 91.054382 4548.0 93.070213 3716.0 105.069977 45351.0 108.700958 3528.0 109.064888 37545.0 121.064003 4373.0 122.690536 3057.0 130.067734 3440.0 133.028229 17259.0 135.07991 6768.0 137.059662 562546.0 147.044159 3765.0 148.051758 739255.0 149.059418 48351.0 161.060013 6257.0 162.066788 3811.0 163.074814 4996.0 165.054596 14277.0 179.033737 100047.0 189.054443 19112.0 199.949783 4130.0 205.049393 358802.0 207.982895 11333.0 208.005875 6212.0 239.07016 12106.0 253.084915 20826.0 254.093307 21559.0 266.056549 27820.0 267.065308 18501.0 279.065552 15377.0 280.073669 4524.0 281.080627 89285.0 282.086304 34366.0 283.05954 58329.0 285.110992 6789.0 294.051544 93098.0 295.060181 18783.0 297.076111 25375.0 298.082886 88245.0 308.067474 8311.0 309.075104 611058.0 310.078613 25540.0 311.053497 69050.0 311.091095 27372.0 313.106201 16488.0 325.07016 169676.0 326.077911 775486.0 341.101471 9718934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108842 PEPMASS=363.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(2,4-dimethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OC)cc1OC)O2 INCHI=InChI=1S/C19H16O6/c1-22-13-6-4-11(16(10-13)23-2)9-17-18(20)14-8-12(19(21)24-3)5-7-15(14)25-17/h4-10H,1-3H3/b17-9- INCHIAUX=ACQNDKXMOBGYKN-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108842 SCANS=6408 55.015301 2298.0 71.753197 2149.0 73.947083 2568.0 88.215149 2240.0 90.977051 12627.0 97.111931 2538.0 101.162086 2561.0 104.275223 2341.0 118.640762 2125.0 156.080811 2719.0 158.964417 3993.0 172.95549 9915.0 208.495316 3044.0 208.514908 10105.0 226.95192 4875.0 342.336456 2540.0 345.054108 18969.0 363.08371 241425.0 363.213562 10970.0 363.250977 11372.0 381.093719 10212.0 386.949768 3023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108843 PEPMASS=173.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tryptoline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c3c([nH]c2c1)CNCC3 INCHI=InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2 INCHIAUX=CFTOTSJVQRFXOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108843 SCANS=6409 77.038902 6246.0 82.401917 3480.0 90.903221 17970.0 99.00341 3393.0 101.028954 3200.0 115.054718 3188.0 122.019096 50810.0 130.064941 36580.0 131.929413 23321.0 132.003876 17205.0 143.072342 24910.0 143.634705 21199.0 144.080597 13617963.0 144.528503 18213.0 146.095917 19574.0 148.976685 5276.0 149.939926 63053.0 149.977783 15164.0 150.013947 123995.0 156.080673 93916.0 173.107071 965512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108844 PEPMASS=343.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin- 6-yl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc1OC INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-13-9-12(5-7-14(13)25-10)19-18(22)11-4-6-15(23-2)16(8-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=NJXTVYAUIUVGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108844 SCANS=6410 50.666271 2397.0 52.715752 2735.0 53.84219 3924.0 77.988373 2712.0 79.054497 6446.0 82.396729 2906.0 92.374283 2939.0 103.536148 2974.0 104.280411 3386.0 105.003769 2723.0 107.049217 25785.0 109.02832 14190.0 109.064613 4467.0 119.112213 2705.0 120.187103 3146.0 122.03624 7167.0 123.684357 2839.0 124.051903 330941.0 126.030899 3702.0 134.022903 2867.0 139.075317 342234.0 150.599487 2996.0 155.070068 10751.0 165.054626 2073498.0 177.065887 122381.0 177.083176 4910.0 187.050171 13546.0 205.06073 158895.0 298.107239 5420.0 315.133667 21987.0 328.102753 3548.0 343.12851 3173516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108845 PEPMASS=341.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin- 6-yl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc1OC INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-13-9-12(5-7-14(13)25-10)19-18(22)11-4-6-15(23-2)16(8-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=NJXTVYAUIUVGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108845 SCANS=6411 53.739189 2382.0 72.759857 2473.0 79.170631 2442.0 83.27652 2696.0 83.3358 3012.0 92.379799 3558.0 108.021667 4026.0 132.033539 3125.0 157.972122 2785.0 160.040634 4843.0 176.059402 36164.0 180.989426 4967.0 190.154999 2674.0 203.046005 12820.0 209.019547 6119.0 227.059998 6049.0 254.045364 4875.0 255.041687 25215.0 267.080994 3363.0 268.062256 23571.0 270.065277 15900.0 281.093323 3696.0 282.075806 9748.0 283.085571 95048.0 285.088287 526439.0 297.088684 4662.0 298.108643 181574.0 299.103851 3030.0 311.067719 82154.0 313.118866 19866.0 320.97818 2699.0 325.083008 34293.0 326.090881 100885.0 341.114624 1899840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108846 PEPMASS=387.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin- 6-yl))carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc1OC INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-13-9-12(5-7-14(13)25-10)19-18(22)11-4-6-15(23-2)16(8-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=NJXTVYAUIUVGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108846 SCANS=6412 57.521801 2386.0 57.572609 2125.0 59.034649 2214.0 75.766068 2668.0 82.401894 2505.0 112.985229 3527.0 126.981453 2294.0 136.209991 2362.0 139.875473 2407.0 164.20462 2481.0 185.004898 2262.0 185.399765 2608.0 283.084442 9313.0 285.088074 62002.0 298.108612 24182.0 311.06723 9996.0 326.091339 11745.0 341.114258 293283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108847 PEPMASS=685.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin- 6-yl))carboxamide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc1OC INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-13-9-12(5-7-14(13)25-10)19-18(22)11-4-6-15(23-2)16(8-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=NJXTVYAUIUVGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108847 SCANS=6413 53.002411 3146.0 53.688061 3183.0 58.872162 3206.0 75.559982 2869.0 75.980026 3548.0 107.04921 4223.0 124.051857 78428.0 139.075363 96005.0 142.910278 3215.0 157.964661 4911.0 165.054565 481138.0 177.066452 27565.0 205.059708 39526.0 322.096741 3745.0 343.128448 1457065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108848 PEPMASS=375.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,6-diamino-5-cyanothiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carboxa mide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH]c1=N INCHI=InChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26) INCHIAUX=XYPBUYGIBVMVEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108848 SCANS=6414 64.772087 2705.0 65.014091 47892.0 65.998177 42304.0 67.001633 3932.0 68.23027 2316.0 74.310898 2361.0 76.254707 2535.0 80.916733 22807.0 82.407089 3345.0 88.274033 2892.0 91.116096 2584.0 92.387283 3063.0 96.993637 2756.0 97.691788 3077.0 102.956993 5662.0 116.025291 5625.0 141.020721 94022.0 143.036392 75330.0 158.047348 527190.0 159.031464 116390.0 162.01329 221486.0 175.008606 129738.0 185.129333 3781.0 189.024231 468716.0 209.164429 2859.0 215.003586 88366.0 263.94577 4741.0 274.972198 3300.0 290.935425 5415.0 291.94043 17815.0 301.120941 400748.0 330.962921 5831.0 346.957092 4606.0 374.953705 56117.0 375.10376 1393762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108849 PEPMASS=377.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,6-diamino-5-cyanothiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carboxa mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH]c1=N INCHI=InChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26) INCHIAUX=XYPBUYGIBVMVEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108849 SCANS=6415 82.399452 3589.0 88.832397 3360.0 92.380852 3936.0 93.537537 2997.0 104.2826 3556.0 115.871422 3697.0 117.07 16976.0 118.653091 3218.0 121.921257 3297.0 143.073044 36418.0 144.08078 4137144.0 155.058563 3577.0 161.107254 2323950.0 162.333588 3380.0 177.022598 35234.0 189.022812 655088.0 207.032135 4789.0 217.0177 1040163.0 331.972351 21949.0 359.109222 3406.0 376.957031 74017.0 377.116455 49090.0 377.193054 4246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108850 PEPMASS=399.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,6-diamino-5-cyanothiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carboxa mide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH]c1=N INCHI=InChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26) INCHIAUX=XYPBUYGIBVMVEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108850 SCANS=6416 58.59095 2269.0 59.486309 2733.0 65.191643 2841.0 65.646317 2472.0 69.107986 3206.0 82.395523 3720.0 87.720657 2992.0 92.375458 4507.0 104.284241 2951.0 115.411263 2802.0 136.202606 3937.0 144.080276 3084.0 156.017624 2958.0 159.67009 2805.0 399.099365 4455930.0 401.175873 2909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108851 PEPMASS=411.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,6-diamino-5-cyanothiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carboxa mide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH]c1=N INCHI=InChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26) INCHIAUX=XYPBUYGIBVMVEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108851 SCANS=6417 53.437969 2131.0 82.404373 2629.0 82.409317 2108.0 100.021744 2381.0 104.29821 3911.0 108.437462 2393.0 126.481567 2429.0 141.020721 11553.0 143.036514 9704.0 158.047058 79718.0 159.031082 19458.0 162.013321 28587.0 175.008377 15721.0 189.023895 70980.0 197.13475 2521.0 208.469727 3208.0 208.488434 7130.0 215.003296 16856.0 220.65535 2954.0 224.259338 2342.0 301.120789 59317.0 333.061005 2636.0 375.103424 492380.0 410.985138 3337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108852 PEPMASS=327.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-bromophenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H12BrNO2/c17-13-5-7-14(8-6-13)18-16(19)12-9-11-3-1-2-4-15(11)20-10-12/h1-9H,10H2,(H,18,19) INCHIAUX=STAPMTFRDQEWMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108852 SCANS=6418 53.079441 3015.0 61.774529 2502.0 73.959267 3152.0 78.918701 142343.0 92.386833 3225.0 117.034813 48237.0 118.667053 3366.0 119.050278 6274.0 130.042542 20440.0 130.65744 3692.0 131.050446 3400290.0 131.445084 3343.0 143.449173 3069.0 145.02977 47066.0 147.045639 12962.0 169.164658 3051.0 169.960999 61160.0 175.039398 3963.0 184.438889 2848.0 191.947159 5897.0 221.956711 10513.0 284.99411 13667.0 300.003998 4093.0 327.99826 3566728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108853 PEPMASS=330.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-bromophenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H12BrNO2/c17-13-5-7-14(8-6-13)18-16(19)12-9-11-3-1-2-4-15(11)20-10-12/h1-9H,10H2,(H,18,19) INCHIAUX=STAPMTFRDQEWMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108853 SCANS=6419 62.661739 3062.0 89.368889 2826.0 89.942551 2867.0 92.373619 3622.0 103.054024 54499.0 104.281509 3686.0 105.069763 17716.0 107.049103 74444.0 112.154343 2976.0 115.054092 135720.0 122.995956 2917.0 131.049042 225565.0 133.064758 85613.0 145.052124 10342.0 157.052246 15700.0 158.060272 16590.0 159.043961 2281639.0 169.959732 24989.0 170.968231 5481.0 171.975494 5786.0 175.887268 3019.0 177.054474 114553.0 183.975739 48951.0 197.955109 26796.0 200.070541 6847.0 205.089081 4707.0 207.975082 33200.0 222.091003 4452.0 223.098953 52009.0 223.970245 92762.0 231.572754 3037.0 233.083282 36570.0 234.090897 154894.0 235.970139 751373.0 236.07016 81159.0 248.069412 6170.0 249.076889 3344.0 250.085846 89651.0 251.093674 319631.0 253.980713 6832.0 276.001282 123201.0 276.997528 18316.0 284.005646 5244.0 302.016541 36571.0 312.001312 133811.0 330.011841 2858982.0 626.100891 3272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108854 PEPMASS=363.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-bromophenyl)carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H12BrNO2/c17-13-5-7-14(8-6-13)18-16(19)12-9-11-3-1-2-4-15(11)20-10-12/h1-9H,10H2,(H,18,19) INCHIAUX=STAPMTFRDQEWMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108854 SCANS=6420 51.080132 2757.0 55.480572 2253.0 57.252449 2691.0 60.628502 2520.0 78.918633 4101.0 83.580223 2514.0 131.050323 333515.0 145.029205 3340.0 169.961212 4214.0 269.243866 2306.0 275.23349 2345.0 327.99823 1084297.0 363.979248 10593.0 532.130798 3307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108855 PEPMASS=615.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-{6-[(2Z)-3-phenyl-2-(phenylcarbonylamino)prop-2-enoylamino]hexyl}-3-phe nyl-2-(phenylcarbonylamino)prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1)C(=Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C38H38N4O4/c43-35(31-21-11-5-12-22-31)41-33(27-29-17-7-3-8-18-29)37(45)39-25-15-1-2-16-26-40-38(46)34(28-30-19-9-4-10-20-30)42-36(44)32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-27-,34-28+ INCHIAUX=ZBEUUNSYABTFRU-DENOHBPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108855 SCANS=6421 53.039009 17078.0 55.05471 35869.0 77.039261 6968.0 83.085709 70654.0 91.054337 6816.0 95.048737 5470.0 98.096588 32765.0 100.112099 1817647.0 105.03347 2263434.0 117.138573 1625460.0 118.065033 211063.0 127.122864 8181.0 146.059723 5977.0 162.054321 43132.0 186.993042 4644.0 190.049515 66827.0 204.138123 9338.0 206.096741 17942.0 217.808746 4335.0 221.164886 28658.0 222.090866 43399.0 231.984268 4833.0 244.179581 42856.0 245.164703 219462.0 249.10199 154799.0 250.085907 2738826.0 261.101746 4931.0 331.177734 7339.0 348.206421 551390.0 349.134064 6349.0 366.21701 6450821.0 413.459259 5217.0 493.258911 132959.0 579.272888 9121.0 597.17334 4935.0 597.285034 335050.0 615.295776 1947627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108856 PEPMASS=613.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-{6-[(2Z)-3-phenyl-2-(phenylcarbonylamino)prop-2-enoylamino]hexyl}-3-phe nyl-2-(phenylcarbonylamino)prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1)C(=Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C38H38N4O4/c43-35(31-21-11-5-12-22-31)41-33(27-29-17-7-3-8-18-29)37(45)39-25-15-1-2-16-26-40-38(46)34(28-30-19-9-4-10-20-30)42-36(44)32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-27-,34-28+ INCHIAUX=ZBEUUNSYABTFRU-DENOHBPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108856 SCANS=6422 51.380852 3244.0 60.9342 3733.0 66.747803 4206.0 66.751381 4376.0 73.973244 3650.0 78.606117 3595.0 92.385277 5195.0 101.039619 54888.0 104.294693 5124.0 116.050629 78523.0 117.034752 34656.0 118.663834 3599.0 120.04586 27322.0 121.029243 7573.0 131.037766 253126.0 136.222168 6055.0 144.045746 35756.0 157.954865 3800.0 157.986557 4725.0 158.011658 4134.0 162.056839 9698.0 179.085297 4256.0 186.783081 3701.0 193.065475 29946.0 195.081757 2375047.0 205.066635 6461.0 206.073975 9158.0 209.792267 8520.0 219.15033 73218.0 222.092804 62300.0 228.149475 7202.0 247.087967 224525.0 249.103485 6612.0 254.129288 4818.0 259.087646 4437.0 260.095642 282554.0 273.147308 4380.0 286.157349 41558.0 312.132263 14323.0 346.193787 24804.0 364.20343 1822399.0 372.174683 4535.0 390.18277 566998.0 450.217346 8916.0 468.227112 6453.0 492.227264 5671.0 504.212708 4177.0 517.22467 13894.0 551.274597 4638.0 577.262756 18175.0 595.272461 2577150.0 613.282898 5105832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108857 PEPMASS=637.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-{6-[(2Z)-3-phenyl-2-(phenylcarbonylamino)prop-2-enoylamino]hexyl}-3-phe nyl-2-(phenylcarbonylamino)prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1)C(=Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C38H38N4O4/c43-35(31-21-11-5-12-22-31)41-33(27-29-17-7-3-8-18-29)37(45)39-25-15-1-2-16-26-40-38(46)34(28-30-19-9-4-10-20-30)42-36(44)32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-27-,34-28+ INCHIAUX=ZBEUUNSYABTFRU-DENOHBPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108857 SCANS=6423 56.019199 3918.0 65.447639 3985.0 83.085274 6064.0 100.112129 35498.0 105.026253 4602.0 105.033493 96720.0 139.120285 4801.0 141.352432 4104.0 157.872284 3547.0 183.813507 3751.0 205.279373 4082.0 243.787827 4009.0 250.058929 7053.0 250.085815 127662.0 272.068542 6502.0 370.18985 16382.0 371.169403 13301.0 386.180725 4486.0 388.198822 881523.0 398.184418 59587.0 414.176208 18945.0 418.656219 4027.0 534.243469 6124.0 593.28418 6475.0 619.268921 62256.0 633.130554 5954.0 637.277832 7751550.0 641.480347 6183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108858 PEPMASS=649.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-{6-[(2Z)-3-phenyl-2-(phenylcarbonylamino)prop-2-enoylamino]hexyl}-3-phe nyl-2-(phenylcarbonylamino)prop-2-enamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1)C(=Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C38H38N4O4/c43-35(31-21-11-5-12-22-31)41-33(27-29-17-7-3-8-18-29)37(45)39-25-15-1-2-16-26-40-38(46)34(28-30-19-9-4-10-20-30)42-36(44)32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-27-,34-28+ INCHIAUX=ZBEUUNSYABTFRU-DENOHBPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108858 SCANS=6424 83.958427 2563.0 92.383942 3364.0 101.03936 3601.0 104.288528 3366.0 116.050667 5372.0 131.037979 25392.0 190.614273 3513.0 195.081696 201970.0 207.895691 14710.0 219.152054 3879.0 222.092682 3973.0 247.087784 22934.0 260.095032 26279.0 364.203247 130682.0 390.182281 40494.0 444.49353 2850.0 481.703461 3219.0 564.045715 3692.0 577.273743 3201.0 595.271362 192985.0 613.282654 771452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108859 PEPMASS=338.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-benzylpropanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CCC(O)=NCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=AGTZTXGFEZHYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108859 SCANS=6425 51.502369 2681.0 58.921631 3073.0 59.954979 3072.0 62.185829 2698.0 62.197361 3293.0 62.893688 2896.0 73.954239 2985.0 85.991043 3147.0 91.054359 167104.0 108.080597 5005.0 110.040291 3439.0 136.211182 2982.0 185.40863 3219.0 189.054413 2553181.0 203.070023 560095.0 230.160599 3955.0 231.064911 5352083.0 231.977081 3806.0 338.137909 837538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108860 PEPMASS=336.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-benzylpropanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CCC(O)=NCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=AGTZTXGFEZHYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108860 SCANS=6426 59.147709 2705.0 60.548111 2923.0 60.58728 2963.0 63.0802 3432.0 70.921593 2838.0 82.411911 4197.0 109.029694 54769.0 121.273743 2968.0 135.045227 31634.0 148.077042 54707.0 159.047165 3246.0 159.081573 11455.0 161.06131 6118.0 175.040192 344109.0 187.020615 5836.0 187.040176 258352.0 188.047989 416161.0 200.071747 148736.0 203.071747 102188.0 220.038025 87852.0 226.087891 16338.0 229.051498 3647.0 239.699982 3102.0 243.880524 3919.0 261.891144 6224.0 334.517273 3398.0 336.124664 4663598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108861 PEPMASS=360.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-benzylpropanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CCC(O)=NCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=AGTZTXGFEZHYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108861 SCANS=6427 79.887993 3083.0 88.382553 2891.0 105.978973 2679.0 117.713493 2827.0 184.279221 3080.0 201.442764 3168.0 209.493408 4456.0 224.978699 2792.0 234.769226 2716.0 237.910492 3588.0 336.884949 4701.0 360.120209 5421157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108862 PEPMASS=673.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-benzylpropanamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CCC(O)=NCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=AGTZTXGFEZHYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108862 SCANS=6428 82.411484 4210.0 97.476959 3296.0 109.029541 5782.0 126.878853 3700.0 175.03981 55763.0 187.03952 36847.0 188.048035 33882.0 200.072052 31973.0 203.071304 25940.0 220.037628 13205.0 226.088394 3819.0 250.992096 3640.0 329.64444 3223.0 336.124603 1662838.0 338.949097 3239.0 574.766052 3767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108863 PEPMASS=407.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108863 SCANS=6429 67.7071 3702.0 69.03437 51037.0 79.957336 64320.0 86.98497 3726.0 92.380836 3971.0 93.026543 4046.0 95.050056 32058.0 113.570801 3776.0 118.651176 3986.0 205.159042 5715.0 207.175705 8046.0 233.191254 6834.0 245.895172 5558.0 249.18576 9177.0 251.201981 56362.0 274.892914 16937.0 289.217529 88758.0 289.886292 9816.0 310.91568 7084.0 323.23761 7580.0 325.252625 57165.0 327.268768 56936.0 338.860168 5168.0 341.25 37252.0 343.264648 396549.0 345.279419 128962.0 353.24823 57276.0 357.239197 4487.0 361.274689 16725.0 363.290466 255291.0 371.261292 35768.0 387.255249 17152.0 389.269653 113523.0 405.134003 11082.0 405.268646 28786.0 406.966797 152028.0 407.280731 17307330.0 409.445038 12113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108864 PEPMASS=407.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108864 SCANS=6430 66.040489 92309.0 69.033928 184972.0 82.415459 96985.0 84.502312 104346.0 95.050003 209889.0 98.339012 90419.0 107.089233 95967.0 117.483681 112543.0 157.998917 131892.0 173.567734 93136.0 208.465607 493202.0 236.905914 103641.0 251.201569 510907.0 263.694244 90067.0 289.216797 826946.0 323.235748 163057.0 325.254211 611790.0 327.269836 557020.0 341.247559 203762.0 343.264893 3367459.0 345.279236 1265899.0 353.248444 516932.0 361.273895 129590.0 363.290436 3029449.0 371.259216 491368.0 389.268494 822790.0 405.264984 159617.0 407.280823 184583344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108865 PEPMASS=453.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108865 SCANS=6431 82.398911 3848.0 112.985733 104888.0 134.610443 2631.0 136.459778 3392.0 180.973495 35755.0 214.223511 2980.0 248.961029 80805.0 316.949036 44761.0 335.769318 2966.0 343.265686 3606.0 357.876465 3468.0 363.291779 6573.0 407.281036 2887244.0 453.286377 18556.0 464.998199 3373.0 837.010986 2931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108866 PEPMASS=431.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108866 SCANS=6432 62.841202 3298.0 75.772842 3421.0 88.470573 3339.0 90.422653 3944.0 94.693497 3500.0 203.965057 3905.0 208.32959 19094.0 264.862793 4079.0 355.263824 17832.0 356.266998 18018.0 357.264984 4810.0 357.664673 4257.0 360.412872 4272.0 371.178406 5135.0 377.230896 6416.0 395.248505 3774.0 413.258453 7898.0 428.94809 3894.0 431.276031 15185650.0 449.285828 183187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108867 PEPMASS=815.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108867 SCANS=6433 92.381943 5117.0 104.290176 5842.0 112.985153 27560.0 137.896072 5136.0 343.265625 51667.0 345.280609 31900.0 353.242737 6952.0 363.290375 95140.0 389.270203 34149.0 405.136749 6518.0 407.280762 13883289.0 408.2836 128601.0 475.269257 12034.0 611.244446 6907.0 679.233948 24255.0 815.569885 3040768.0 816.580078 34627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108868 PEPMASS=817.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108868 SCANS=6434 67.054413 79550.0 69.070267 41405.0 78.911568 21566.0 79.05442 79198.0 81.07045 390866.0 82.404572 23505.0 83.085953 136998.0 85.064919 92068.0 91.05442 43945.0 92.389687 22721.0 93.070312 213691.0 95.085907 316282.0 97.064812 17986.0 97.101448 22935.0 99.04425 129980.0 101.059967 263140.0 105.070183 399099.0 107.078117 25907.0 107.08577 457197.0 109.101486 250471.0 117.069473 88270.0 119.077309 21833.0 119.085617 382631.0 121.064697 19198.0 121.101448 291024.0 122.750099 18165.0 123.080063 96923.0 123.11692 126992.0 127.075172 26816.0 131.085556 222079.0 133.090942 23323.0 133.101181 390353.0 135.079437 30305.0 135.116547 277927.0 137.095428 71133.0 141.090546 42456.0 143.085083 104633.0 145.101044 659215.0 147.079697 19657.0 147.116791 494583.0 149.095413 95002.0 149.13176 98238.0 151.110901 21210.0 153.090805 97840.0 155.085205 22760.0 157.100952 187504.0 157.990356 22402.0 159.116623 755035.0 161.117798 24135.0 161.132233 382225.0 163.111374 30855.0 163.147308 73096.0 167.106049 162573.0 169.100662 111072.0 171.116348 224933.0 173.132141 272901.0 175.111145 89000.0 175.148376 172341.0 177.126816 24448.0 181.121887 119658.0 183.116318 159484.0 185.114975 22032.0 185.132309 434508.0 187.111343 31910.0 187.147888 196350.0 189.127396 33052.0 189.163879 176028.0 191.106247 29983.0 191.141617 20006.0 193.122101 195708.0 195.116257 30987.0 195.137009 124300.0 197.132294 90833.0 199.147903 707681.0 201.16333 258533.0 207.138062 148135.0 208.986908 58802.0 209.006821 20571.0 209.132278 413143.0 209.152618 47571.0 211.147675 241322.0 213.163437 1214157.0 215.143677 25798.0 215.179642 342571.0 221.153107 150235.0 223.147964 93330.0 225.163025 195598.0 227.142288 578485.0 227.178833 621378.0 229.15744 86992.0 229.193893 40737.0 231.136322 27830.0 231.173965 29464.0 233.152786 88404.0 235.16861 94106.0 237.163147 188638.0 239.177719 102181.0 241.158844 76634.0 241.194244 512244.0 243.171982 61844.0 245.153015 975940.0 245.181824 30908.0 247.16922 459433.0 249.161392 31626.0 251.178116 33249.0 253.193726 42789.0 254.20224 283964.0 255.174072 106273.0 255.209717 245425.0 259.16806 333027.0 261.184235 447041.0 273.18512 418440.0 275.199951 34496.0 277.19281 21133.0 281.190125 23684.0 285.184998 41349.0 286.926788 22972.0 287.199493 100671.0 289.21524 29861.0 293.225464 32138.0 295.206329 37408.0 295.24173 74334.0 299.199249 157415.0 301.215515 66801.0 309.256561 85990.0 313.214417 217533.0 319.241425 804973.0 337.251709 1178371.0 355.262512 22839282.0 356.99707 21841.0 373.273132 21323388.0 391.28363 1253505.0 391.32959 22273.0 409.298676 34730.0 504.256104 17932.0 643.209961 22513.0 763.542114 28348.0 781.558655 426534.0 799.401062 41468.0 799.571167 1527373.0 817.581604 4753553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108869 PEPMASS=817.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108869 SCANS=6435 66.280281 5529.0 67.054268 34000.0 69.070091 12601.0 69.284363 4769.0 79.054169 35109.0 80.060898 6887.0 81.070152 155727.0 83.049103 11876.0 83.085747 65348.0 85.065033 55058.0 91.054382 23758.0 92.377808 5771.0 93.070068 94306.0 95.085533 157859.0 97.064461 6619.0 97.100883 8979.0 99.044029 76063.0 101.059448 93314.0 105.069832 176472.0 107.078232 9191.0 107.085487 185678.0 109.06472 5582.0 109.09433 6658.0 109.101059 101502.0 117.069427 22738.0 119.085373 154222.0 120.604431 4930.0 121.101151 110830.0 123.079742 32916.0 123.117104 41854.0 127.074669 31509.0 131.085068 110225.0 133.090012 6768.0 133.101151 160326.0 135.079742 11076.0 135.116562 111448.0 136.199036 5776.0 137.095917 8848.0 141.090195 27819.0 143.084702 34705.0 145.088562 10573.0 145.10112 273311.0 147.078537 6372.0 147.103882 7994.0 147.116638 213125.0 149.095474 25548.0 149.132385 50319.0 151.111115 8864.0 153.090515 34462.0 155.085327 9115.0 157.101044 87822.0 159.116714 290087.0 161.118713 8890.0 161.132431 163097.0 163.111282 9853.0 163.147461 20802.0 167.10643 72571.0 169.100586 24792.0 171.116776 84498.0 173.096069 5279.0 173.132584 110363.0 173.397919 5779.0 175.111084 28021.0 175.147873 77951.0 177.127365 12159.0 179.10643 9209.0 181.121536 45624.0 183.116577 61603.0 185.096909 8039.0 185.132477 163890.0 187.11116 20799.0 187.148117 69531.0 189.127167 8936.0 189.163513 64687.0 191.105515 9737.0 193.122055 70352.0 195.11644 10477.0 195.137329 46016.0 197.131699 33010.0 199.147766 300376.0 201.163712 91472.0 203.142349 12769.0 203.178894 6347.0 205.121857 24038.0 205.154739 6223.0 207.137787 60816.0 209.132385 159707.0 209.152817 21253.0 211.147507 125244.0 213.163513 506568.0 215.142593 11392.0 215.179337 123421.0 217.157578 7396.0 219.137573 9300.0 221.152786 64446.0 223.148315 38963.0 225.162933 72154.0 227.142273 208510.0 227.17865 267838.0 229.157867 36194.0 229.194611 10490.0 231.174286 11864.0 233.153427 33923.0 235.145187 8155.0 235.169022 32951.0 237.163513 57995.0 239.179214 42734.0 241.158432 35781.0 241.194199 197676.0 243.173294 23047.0 245.153244 442868.0 247.142227 9195.0 247.169098 165385.0 249.16066 9400.0 249.187332 8363.0 251.178299 20882.0 253.194427 25277.0 254.202179 120922.0 255.173996 28448.0 255.209915 122224.0 259.168243 151792.0 261.18457 157749.0 263.178314 23913.0 265.196838 7772.0 269.190186 6220.0 271.166565 7217.0 273.184235 167718.0 275.200287 13336.0 277.193848 20503.0 281.191406 6608.0 285.186584 9280.0 287.200958 48231.0 293.225159 20836.0 295.204834 20421.0 295.241791 35628.0 299.198975 56330.0 301.21463 31480.0 309.221954 7972.0 309.257965 29434.0 313.215363 83572.0 319.241302 291932.0 337.252014 531062.0 355.262573 9369644.0 357.000549 7308.0 373.273071 8570754.0 391.283264 479137.0 409.294373 11740.0 619.307434 6042.0 665.893005 7144.0 763.5495 21321.0 781.56134 186046.0 799.571167 733913.0 817.581543 2450813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108870 PEPMASS=815.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108870 SCANS=6436 69.853439 8808.0 104.296654 8787.0 125.501587 8668.0 136.223145 9338.0 221.212357 8675.0 249.922958 9557.0 327.272491 10519.0 336.248657 8425.0 343.26474 97185.0 345.279297 36887.0 363.291351 155413.0 389.268372 39646.0 405.127594 18695.0 407.280762 22366550.0 408.28067 13950.0 409.397888 10058.0 409.44986 17072.0 423.083038 10811.0 543.910583 9084.0 815.569458 6305472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108871 PEPMASS=426.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108871 SCANS=6437 66.318916 7201.0 66.74958 12465.0 73.960098 8086.0 81.069588 40051.0 83.085457 9317.0 92.388649 8534.0 93.069801 10323.0 95.085472 18504.0 95.421837 7128.0 97.101189 9009.0 101.059669 7345.0 105.06958 26524.0 107.08506 52413.0 109.100983 13383.0 118.665909 8837.0 119.084778 36234.0 121.10096 10148.0 131.084976 12233.0 133.100616 38584.0 135.116119 15301.0 145.101257 71472.0 147.115723 49662.0 157.100189 31646.0 159.117035 74963.0 161.1315 42489.0 163.112473 8439.0 167.106094 11845.0 169.100677 9044.0 173.13121 31185.0 175.112152 9015.0 183.116013 15645.0 185.131943 35739.0 187.146942 11631.0 193.120712 11665.0 195.137009 11050.0 199.147964 68564.0 201.162888 15921.0 207.137833 9010.0 209.131119 35052.0 211.146744 16163.0 213.163864 112547.0 215.179092 11486.0 221.151611 10735.0 225.162704 8481.0 227.143585 55572.0 227.177872 47293.0 235.168549 11186.0 241.193665 39591.0 245.15332 103567.0 247.167297 50582.0 254.20137 34880.0 255.211884 16448.0 259.16806 33713.0 261.184082 39030.0 273.183258 31865.0 313.216705 9163.0 319.24115 72050.0 337.251831 138726.0 355.262573 2588983.0 359.742126 8293.0 373.273224 2074929.0 391.283478 187712.0 426.18512 131651.0 426.320984 593244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108872 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108872 SCANS=6438 55.055 3943.0 63.413509 2766.0 67.054893 13882.0 69.07019 3630.0 73.941887 2815.0 75.652542 2432.0 79.054527 4280.0 81.070137 34679.0 82.896858 2736.0 83.08596 11706.0 85.300827 2630.0 91.054192 4320.0 93.069809 21022.0 95.085632 39333.0 99.043961 9508.0 100.496147 2826.0 101.059967 13865.0 101.924873 2640.0 105.069878 32889.0 107.085587 41465.0 109.101196 34417.0 109.720528 2601.0 113.061501 2743.0 119.085663 26524.0 121.101257 27222.0 123.116676 3979.0 131.085602 19416.0 133.101242 35317.0 135.116821 37727.0 141.091507 4040.0 143.085617 6351.0 145.101089 44510.0 147.116669 50918.0 149.023163 19458.0 149.095779 5054.0 149.132309 22861.0 153.091187 2748.0 157.101242 14037.0 157.946747 2700.0 159.116486 60678.0 161.132294 47335.0 163.147919 20068.0 167.10733 5780.0 169.100281 2760.0 171.11676 17064.0 172.680954 2672.0 173.132401 22717.0 175.112198 4444.0 175.148575 21858.0 179.106705 3504.0 181.122345 5651.0 183.116608 3135.0 185.13205 21984.0 187.147964 14762.0 189.126999 4387.0 189.163452 5462.0 191.106644 17656.0 193.122055 24388.0 197.13118 3347.0 199.147949 28546.0 201.163803 20334.0 205.122284 18679.0 207.138443 19781.0 209.132492 14295.0 211.148453 15824.0 213.163437 106383.0 215.056931 2787.0 215.179779 20055.0 221.15274 5101.0 223.148697 3680.0 225.163788 3629.0 227.142715 11708.0 227.178696 25519.0 229.158218 3086.0 231.174149 12252.0 233.153595 4235.0 237.162979 5448.0 241.158951 3525.0 241.194687 29303.0 243.172836 3704.0 245.152969 39522.0 247.168152 26953.0 254.20282 6686.0 255.209381 5644.0 259.169952 25504.0 261.184814 12334.0 273.18512 12960.0 299.199158 11246.0 309.218872 4735.0 309.256927 70064.0 313.215698 16528.0 319.241577 42657.0 327.2677 16836.0 337.252197 130209.0 355.262634 1557789.0 368.031464 2947.0 373.273071 347325.0 391.211304 15807.0 391.283661 291882.0 394.161621 2637.0 409.206543 3048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108873 PEPMASS=413.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dichlorophenyl)sulfonyl]methylamino}-1-(2-1,2,3,4-tetrahydroisoquinol yl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cc(Cl)ccc1Cl INCHI=InChI=1S/C18H18Cl2N2O3S/c1-21(26(24,25)17-10-15(19)6-7-16(17)20)12-18(23)22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10H,8-9,11-12H2,1H3 INCHIAUX=WULPIXWTBIBZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108873 SCANS=6439 57.148178 3538.0 62.963451 27953.0 68.997223 4494.0 76.345779 3865.0 84.984093 276804.0 88.978912 8929.0 89.72551 5619.0 94.364349 4378.0 97.907944 5059.0 104.28894 4908.0 105.06955 25441.0 108.983963 4596.0 112.978638 37076.0 113.986717 5330.0 117.06958 22028.0 119.085251 25975.0 119.253487 4455.0 120.960533 126286.0 126.994637 40854.0 128.002426 71483.0 130.064911 23147.0 131.073349 5761.0 132.080566 267339.0 133.088531 19260.0 134.096191 522140.0 135.052612 4063.0 144.959488 93299.0 145.004288 6093.0 145.087936 33259.0 146.095963 44967.0 152.933975 5301.0 158.975922 60309.0 160.0755 148940.0 160.955368 52608.0 164.932327 59673.0 172.966553 433146.0 173.083267 6134.0 174.090759 4644.0 187.123169 17839.0 196.042023 4687.0 203.116943 25077.0 208.922104 4676727.0 226.933136 54949.0 239.083344 4022.0 249.947556 48685.0 251.964081 7208900.0 267.078857 69836.0 312.985107 7688.0 342.010223 105194.0 370.005524 1246400.0 385.051819 26190.0 413.047699 11747842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108874 PEPMASS=435.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dichlorophenyl)sulfonyl]methylamino}-1-(2-1,2,3,4-tetrahydroisoquinol yl)ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cc(Cl)ccc1Cl INCHI=InChI=1S/C18H18Cl2N2O3S/c1-21(26(24,25)17-10-15(19)6-7-16(17)20)12-18(23)22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10H,8-9,11-12H2,1H3 INCHIAUX=WULPIXWTBIBZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108874 SCANS=6440 53.685711 3366.0 63.068859 3496.0 73.130669 3076.0 134.900742 2975.0 138.952377 2933.0 150.932846 3377.0 154.062744 8409.0 208.349167 16695.0 211.083984 7926.0 225.098587 4753.0 226.109756 6410.0 259.504822 3576.0 330.094604 68306.0 409.046509 4241.0 432.681335 13817.0 435.029694 10643203.0 437.397186 7793.0 453.039642 15142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108875 PEPMASS=409.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(2,5-dimethylindol-3-yl)ethyl][(4-methoxynaphthyl)sulfonyl]amine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c2ccccc12 INCHI=InChI=1S/C23H24N2O3S/c1-15-8-9-21-20(14-15)17(16(2)25-21)12-13-24-29(26,27)23-11-10-22(28-3)18-6-4-5-7-19(18)23/h4-11,14,24-25H,12-13H2,1-3H3 INCHIAUX=BXKYIPDXFXQNPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108875 SCANS=6441 53.699131 3264.0 73.943443 3278.0 76.757462 4390.0 80.947777 4233.0 107.498016 3676.0 131.074738 4408.0 131.085342 22348.0 144.080902 13513.0 145.101166 5499.0 149.006744 4741.0 154.054199 3749.0 155.086075 4761.0 156.080872 6302.0 157.077316 4306.0 157.088654 260404.0 158.096497 333303.0 159.102249 145131.0 160.111572 5657.0 170.096161 6338.0 171.104431 6559.0 171.529221 5350.0 172.112061 11036802.0 172.698013 6672.0 173.059219 34336.0 175.075348 21058.0 179.016449 12991.0 187.123047 40328.0 188.13002 25141.0 215.407883 4730.0 221.02771 13173.0 251.085022 22777.0 392.132111 24647.0 409.047638 89914.0 409.157471 966584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108876 PEPMASS=431.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(2,5-dimethylindol-3-yl)ethyl][(4-methoxynaphthyl)sulfonyl]amine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c2ccccc12 INCHI=InChI=1S/C23H24N2O3S/c1-15-8-9-21-20(14-15)17(16(2)25-21)12-13-24-29(26,27)23-11-10-22(28-3)18-6-4-5-7-19(18)23/h4-11,14,24-25H,12-13H2,1-3H3 INCHIAUX=BXKYIPDXFXQNPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108876 SCANS=6442 52.667091 3687.0 54.0201 3656.0 57.95005 2982.0 60.53437 3740.0 62.296631 2993.0 73.950523 4191.0 79.562599 3435.0 79.567871 3213.0 90.976173 6033.0 96.076958 3194.0 172.111938 86604.0 207.429535 3651.0 226.950699 6208.0 227.444885 3841.0 232.531281 3826.0 260.034515 48291.0 416.120148 5315.0 428.844421 13884.0 430.137299 4140.0 431.139679 13649371.0 433.452332 14788.0 433.514984 4904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108877 PEPMASS=453.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[2-(2,5-dimethylindol-3-yl)ethyl][(4-methoxynaphthyl)sulfonyl]amine CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c2ccccc12 INCHI=InChI=1S/C23H24N2O3S/c1-15-8-9-21-20(14-15)17(16(2)25-21)12-13-24-29(26,27)23-11-10-22(28-3)18-6-4-5-7-19(18)23/h4-11,14,24-25H,12-13H2,1-3H3 INCHIAUX=BXKYIPDXFXQNPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108877 SCANS=6443 104.294868 3955.0 112.985657 84507.0 118.668182 3794.0 127.827553 2494.0 157.053131 17805.0 180.973007 21528.0 211.124283 2699.0 221.014542 53339.0 234.023529 6162.0 236.038818 436802.0 237.213776 2797.0 248.960632 53216.0 283.312164 2821.0 316.948059 38838.0 316.985016 5850.0 328.982635 4833.0 366.979431 15432.0 407.143616 637860.0 432.97287 19793.0 452.976837 50959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108878 PEPMASS=407.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[2-(2,5-dimethylindol-3-yl)ethyl][(4-methoxynaphthyl)sulfonyl]amine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c2ccccc12 INCHI=InChI=1S/C23H24N2O3S/c1-15-8-9-21-20(14-15)17(16(2)25-21)12-13-24-29(26,27)23-11-10-22(28-3)18-6-4-5-7-19(18)23/h4-11,14,24-25H,12-13H2,1-3H3 INCHIAUX=BXKYIPDXFXQNPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108878 SCANS=6444 63.961891 14900.0 69.360764 3345.0 77.965332 48945.0 78.973297 6750.0 79.957008 24943.0 92.995506 5525.0 95.776657 3309.0 104.298393 3409.0 143.049973 17633.0 157.053513 296147.0 158.037476 6116.0 170.061188 53310.0 180.989029 3830.0 201.028198 39615.0 208.984406 4821.0 221.015091 800785.0 234.023575 124526.0 235.092606 7007.0 235.785782 5098.0 236.039017 6482021.0 236.991226 4554.0 242.985184 13321.0 270.980408 7493.0 320.977539 5230.0 335.665802 3904.0 340.983185 6138.0 342.97937 129185.0 366.980652 41124.0 384.736511 3467.0 386.976746 52833.0 406.982422 91264.0 407.144073 4611992.0 409.305267 6398.0 537.988159 4176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108879 PEPMASS=402.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-4-bromo-3-phenylpyrazolyl 3,4-dimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)n2nc(-c3ccccc3)c(Br)c2N)cc1OC INCHI=InChI=1S/C18H16BrN3O3/c1-24-13-9-8-12(10-14(13)25-2)18(23)22-17(20)15(19)16(21-22)11-6-4-3-5-7-11/h3-10H,20H2,1-2H3 INCHIAUX=RCMOZWIDDIEOMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108879 SCANS=6445 73.955223 2858.0 76.03186 3858.0 77.152046 2829.0 79.054573 6058.0 92.714493 2729.0 94.041397 3233.0 100.768059 3001.0 109.064934 3409.0 109.708542 2671.0 122.036362 11559.0 126.031174 5276.0 137.148468 2497.0 149.081375 2520.0 150.251083 3142.0 155.070251 11298.0 165.054672 3832381.0 402.043549 24779.0 495.691559 2791.0 698.878357 3170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108880 PEPMASS=435.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3 INCHIAUX=PVAMXWLZJKTXFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108880 SCANS=6446 59.013229 4428.0 73.94368 3301.0 92.364868 3178.0 95.013283 13604.0 104.273811 3998.0 121.028877 3658.0 122.037247 26840.0 123.045036 12247.0 132.651978 3269.0 136.192612 4530.0 157.956863 3132.0 174.955826 6215.0 201.340775 3532.0 221.155441 26710.0 222.687347 3565.0 247.171494 5514.0 249.186234 6111.0 261.889008 3821.0 263.165619 41640.0 281.175568 17282.0 304.913513 12995.0 327.234009 41487.0 337.181244 42381.0 339.866241 3828.0 343.227234 32450.0 345.206299 45023.0 345.246124 8507.0 351.197205 14799.0 353.212433 694250.0 359.223999 4678.0 371.223206 2633446.0 389.233826 1078454.0 417.228394 20110.0 435.239044 1169048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108881 PEPMASS=373.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3 INCHIAUX=PVAMXWLZJKTXFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108881 SCANS=6447 51.7943 3884.0 51.84267 3667.0 55.054691 8294.0 55.32938 4014.0 65.922119 3962.0 66.397034 3815.0 67.054604 52284.0 69.033813 7616.0 69.070107 19826.0 71.049393 6503.0 73.936928 5142.0 74.25013 3333.0 79.054543 58844.0 81.033752 17360.0 81.070213 190762.0 82.379761 3827.0 83.04924 8446.0 83.085907 32638.0 85.028358 22152.0 85.064957 18518.0 91.054489 67497.0 93.063477 7331.0 93.070053 192877.0 95.049179 15310.0 95.085693 214051.0 95.61525 3535.0 97.064842 22282.0 97.10112 6015.0 99.080109 5399.0 105.033157 4375.0 105.069969 179451.0 106.502327 4723.0 107.049011 18803.0 107.085564 210876.0 109.028183 20297.0 109.064697 34645.0 109.101227 91467.0 110.930191 3291.0 111.080299 17285.0 113.060204 6363.0 117.069908 58545.0 119.085579 144551.0 121.06485 74765.0 121.10125 158961.0 123.043854 14646.0 123.080406 55789.0 123.116623 18388.0 125.023033 19544.0 125.060242 37010.0 125.0961 6158.0 127.038834 29254.0 129.069992 42183.0 131.085587 166802.0 133.064941 14475.0 133.101257 215296.0 135.080414 43924.0 135.116852 188972.0 137.060089 28654.0 137.096115 21838.0 139.038696 25724.0 139.075363 63065.0 141.054962 8840.0 141.069794 27557.0 143.085648 105957.0 144.093475 4921.0 145.064926 8916.0 145.101273 231150.0 147.080795 33177.0 147.116821 184703.0 149.059311 21726.0 149.096085 22211.0 149.132568 75643.0 151.075562 28833.0 151.111725 27685.0 153.055069 36953.0 153.067474 6168.0 153.090347 6478.0 155.070831 10593.0 155.085327 69655.0 157.064926 5411.0 157.101379 166261.0 157.940186 3914.0 159.081024 37251.0 159.116959 339234.0 161.096558 36845.0 161.132507 217654.0 163.075256 47018.0 163.111893 90076.0 163.147842 8201.0 165.090881 8110.0 165.127869 4135.0 167.070526 6598.0 167.085541 21327.0 167.106339 3752.0 169.101257 90552.0 170.109695 4714.0 171.0802 8088.0 171.116913 102555.0 173.096664 34136.0 173.132721 99489.0 175.075104 63104.0 175.111923 28127.0 175.148239 51434.0 177.091049 75002.0 177.127274 18426.0 181.085861 6196.0 181.101639 57204.0 183.117203 111597.0 185.095673 18415.0 185.132553 246175.0 187.074829 18399.0 187.11235 28783.0 187.148254 80440.0 189.091003 72826.0 189.12706 8928.0 189.163666 24784.0 191.106552 34130.0 193.085587 17606.0 193.101608 14837.0 195.117157 107106.0 197.096893 15015.0 197.132584 108452.0 199.11235 20667.0 199.148163 127573.0 200.157013 4722.0 201.091339 17412.0 201.127258 40701.0 201.16333 44585.0 203.1073 68758.0 203.143204 64493.0 203.17894 8426.0 205.122055 17105.0 205.158768 4634.0 207.098907 7242.0 207.119125 29921.0 208.479218 8971.0 208.498886 5797.0 209.095779 16413.0 209.132568 111301.0 211.113388 36101.0 211.148132 124334.0 213.090988 8418.0 213.128036 52886.0 213.163605 90575.0 215.106644 26058.0 215.143402 46139.0 215.179428 155811.0 217.122757 36090.0 217.158783 45389.0 221.135361 38325.0 223.112015 5708.0 223.148499 61866.0 225.127365 23903.0 225.163818 39564.0 227.106735 83091.0 227.143311 60335.0 227.179077 18631.0 229.122406 108904.0 229.159149 29703.0 229.194794 57805.0 231.138458 30450.0 231.173828 17136.0 235.14949 70107.0 237.127701 15342.0 237.164047 44970.0 239.143631 15731.0 239.179398 63430.0 241.122238 67802.0 241.158417 17496.0 243.137833 51250.0 245.116089 5954.0 245.154739 8533.0 247.133301 23424.0 249.133728 6843.0 249.163666 68782.0 251.179337 101385.0 253.125168 5069.0 253.158463 15714.0 253.194916 62662.0 255.138 99211.0 255.17038 6422.0 255.20755 5128.0 257.153351 19514.0 259.133728 4739.0 259.169891 3906.0 261.163727 19625.0 263.146515 9753.0 263.179626 31568.0 265.164398 4794.0 265.194366 37719.0 267.138336 15251.0 267.174194 54800.0 267.210846 21251.0 269.153778 30291.0 269.187286 11078.0 271.168671 17730.0 271.204315 22926.0 273.147552 51279.0 275.179749 17654.0 277.160248 11131.0 277.194305 128555.0 279.174683 28908.0 279.208557 4065.0 281.153381 67187.0 281.189941 12307.0 281.226654 22126.0 283.169128 8350.0 285.184937 36605.0 286.169495 4724.0 291.175385 11958.0 291.21051 239697.0 293.190643 13319.0 293.22699 41469.0 294.953796 5235.0 295.168762 35396.0 295.205872 73444.0 297.184784 25942.0 299.165405 17378.0 301.195251 45883.0 307.204865 6433.0 309.185944 25533.0 309.221008 517777.0 311.199615 38848.0 311.238495 15143.0 313.214783 34148.0 319.205383 249556.0 322.190247 5231.0 325.212433 5869.0 327.232086 92914.0 337.216034 1902530.0 354.959686 5081.0 355.123688 17888.0 355.226685 2358077.0 373.237305 6506027.0 391.246948 8185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108882 PEPMASS=413.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3 INCHIAUX=PVAMXWLZJKTXFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108882 SCANS=6448 55.05452 4613.0 56.08448 3727.0 56.965149 8223.0 66.731049 3704.0 67.054459 8488.0 69.172768 3865.0 70.847923 3565.0 74.409058 3472.0 79.054337 16892.0 81.070213 28710.0 82.385231 3792.0 83.085533 7225.0 91.054031 5697.0 93.070152 26911.0 95.085228 21287.0 105.069618 16232.0 107.085487 39113.0 109.100853 17886.0 119.085281 16640.0 121.100739 23377.0 129.968185 3745.0 133.100891 17340.0 135.117142 50342.0 147.00528 5775.0 147.116562 25326.0 149.021011 164047.0 149.132431 6321.0 159.116592 6518.0 159.159134 3526.0 161.132797 43537.0 162.13588 6747.0 167.945419 3671.0 173.133118 4288.0 173.635361 3808.0 178.606415 3849.0 188.262482 3679.0 188.292053 3653.0 195.654556 3587.0 201.005142 4846.0 215.179214 16296.0 224.107697 5262.0 229.195618 31417.0 255.424026 3770.0 333.159912 8681.0 333.658997 5214.0 337.216309 9394.0 351.229279 106105.0 355.182983 4952.0 355.226288 34533.0 356.22998 7430.0 374.200165 283185.0 374.70163 301692.0 375.202332 42818.0 377.208527 148144.0 383.205566 124971.0 383.706238 129946.0 384.210907 18242.0 392.21051 62170.0 392.712494 73497.0 393.168579 5379.0 393.21991 4252.0 394.716003 19197.0 395.219269 4068854.0 401.219696 6340.0 401.717072 5141.0 411.183868 42366.0 412.187286 8162.0 413.229828 11227746.0 429.196716 27990.0 430.198059 7106.0 431.240112 633448.0 436.243408 41135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108883 PEPMASS=389.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3 INCHIAUX=PVAMXWLZJKTXFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108883 SCANS=6449 59.013481 48995.0 60.992619 5715.0 69.034302 4848.0 70.191833 3188.0 74.999237 3406.0 82.390381 3652.0 87.045242 14528.0 92.372726 4845.0 95.013893 101653.0 95.050346 4203.0 97.029602 922857.0 97.066223 13162.0 99.044693 3745.0 104.278648 4791.0 121.029778 14490.0 121.066109 3253.0 122.037407 74059.0 123.045097 24572.0 135.08226 4415.0 139.040176 310740.0 149.061295 5349.0 149.841064 3364.0 167.832916 3200.0 181.123779 8197.0 217.161484 3605.0 221.154831 260115.0 237.186157 8119.0 245.154846 8019.0 247.170456 101023.0 247.197388 5784.0 249.185379 36733.0 263.165375 403474.0 275.201599 14903.0 281.175903 183767.0 297.222168 19791.0 299.20459 6477.0 299.237396 34756.0 301.218353 24723.0 309.222961 6602.0 315.232391 48104.0 317.248322 18439.0 325.217804 45422.0 327.198944 7996.0 327.233185 201569.0 329.213623 12230.0 331.227386 6873.0 337.18103 168033.0 338.190735 4512.0 343.227417 108069.0 345.20636 237627.0 345.245239 158079.0 351.196686 32404.0 353.212372 1718929.0 356.200745 15066.0 359.223358 49084.0 361.239166 26394.0 371.223053 4423962.0 389.233734 5367609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108884 PEPMASS=275.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methysticin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccc3c(c2)OCO3)C1 INCHI=InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m1/s1 INCHIAUX=GTEXBOVBADJOQH-JRBALWBOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108884 SCANS=6450 55.018341 20822.0 59.0495 4554.0 60.538849 2739.0 68.997368 6514.0 75.023369 3677.0 78.987694 2709.0 80.212311 2881.0 85.466019 3030.0 94.041283 24274.0 99.04377 10989.0 101.038834 4910.0 103.039108 3093.0 103.0541 76374.0 109.064697 156965.0 115.05423 5920.0 117.033539 13424.0 129.069656 3960.0 131.049194 11202.0 131.177582 3004.0 135.044098 18710.0 139.054214 7023.0 141.069809 49615.0 143.049255 15212.0 157.064636 16695.0 158.035782 3718.0 159.04393 5560233.0 167.04866 30626.0 169.064682 60185.0 171.080154 13347.0 173.059296 129071.0 175.074249 3855.0 184.050934 3265.0 185.059662 45166.0 187.075455 17222.0 188.046707 13909.0 195.044022 15116.0 197.059433 93876.0 198.066803 6326.0 199.054474 4445.0 199.075043 116590.0 201.054276 79013.0 203.070053 6565.0 213.054214 68034.0 215.069778 53749.0 216.07785 13259.0 225.054047 185405.0 227.069733 101077.0 229.085449 174830.0 231.101303 49875.0 233.080475 85457.0 239.069794 71493.0 243.064697 385312.0 257.080109 253167.0 261.416809 3811.0 275.090729 332439.0 275.161835 17792.0 275.276276 84550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108885 PEPMASS=297.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methysticin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccc3c(c2)OCO3)C1 INCHI=InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m1/s1 INCHIAUX=GTEXBOVBADJOQH-JRBALWBOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108885 SCANS=6451 55.11253 2328.0 56.12355 2232.0 57.38509 2107.0 66.629761 2071.0 66.748306 2466.0 66.905632 2539.0 70.553093 2686.0 70.819733 2120.0 73.100327 2090.0 84.316704 2739.0 104.29744 3021.0 117.601173 2757.0 133.213181 2405.0 134.958328 2465.0 210.393127 3708.0 226.024246 2323.0 253.082306 11991.0 266.984375 3122.0 297.072815 1503108.0 315.082855 48918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108886 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methysticin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccc3c(c2)OCO3)C1 INCHI=InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m1/s1 INCHIAUX=GTEXBOVBADJOQH-JRBALWBOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108886 SCANS=6452 55.018311 226616.0 55.689831 3293.0 59.54459 3187.0 61.87439 3269.0 85.028572 19444.0 95.464569 2894.0 104.301048 3451.0 108.056763 5225.0 118.669777 3684.0 128.061691 4054.0 139.053925 39670.0 141.06955 28468.0 143.08461 4587.0 153.069489 6112.0 155.048462 6389.0 155.08548 4340.0 157.065048 5240.0 159.044403 25803.0 167.048981 107593.0 168.05687 16404.0 169.064255 63662.0 171.080246 185628.0 172.051315 5414.0 181.064438 13171.0 183.044373 26461.0 183.08046 16613.0 184.051941 45616.0 185.059677 17664.0 189.054825 8020.0 195.043579 65225.0 196.051437 25335.0 197.059509 361516.0 198.066742 17158.0 199.075119 766278.0 200.046051 12305.0 201.054962 23807.0 201.090729 4844.0 201.336655 4192.0 202.06395 3870.0 203.069168 26080.0 209.05925 56369.0 211.075089 7569.0 212.04567 47501.0 213.055054 17978.0 214.062622 14534.0 215.069962 847774.0 224.046432 300657.0 225.054291 303217.0 226.061905 7272.0 227.069901 1344006.0 229.085526 347152.0 239.069824 4552840.0 241.04924 6177.0 242.056763 42178.0 257.080322 4625187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108887 PEPMASS=373.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yloxy]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 INCHI=InChI=1S/C20H17ClO5/c1-12(2)26-19(22)11-24-15-7-8-16-18(9-15)25-10-17(20(16)23)13-3-5-14(21)6-4-13/h3-10,12H,11H2,1-2H3 INCHIAUX=IZAIZVXHZHBHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108887 SCANS=6453 50.99189 2748.0 66.857079 2780.0 69.160767 2851.0 85.41613 3462.0 95.114471 3179.0 107.92894 2816.0 151.303131 3220.0 244.029007 43486.0 257.037506 3071.0 272.022919 125458.0 272.05368 6286.0 273.030792 415363.0 285.029938 38883.0 286.039917 6810.0 322.21347 3577.0 331.036133 3720772.0 373.083038 5473794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108888 PEPMASS=395.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yloxy]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 INCHI=InChI=1S/C20H17ClO5/c1-12(2)26-19(22)11-24-15-7-8-16-18(9-15)25-10-17(20(16)23)13-3-5-14(21)6-4-13/h3-10,12H,11H2,1-2H3 INCHIAUX=IZAIZVXHZHBHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108888 SCANS=6454 52.585972 2336.0 108.362518 2364.0 158.05983 11489.0 292.101166 2487.0 306.929108 2771.0 353.016602 3416.0 395.064819 817861.0 395.25705 19921.0 413.074646 12956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108889 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=PVFGJHYLIHMCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108889 SCANS=6455 69.475723 2041.0 92.396111 2343.0 104.311752 2254.0 111.806091 2522.0 133.029556 107971.0 135.008926 41272.0 153.019775 9654.0 165.684891 2143.0 172.88562 8532.0 188.892014 2603.0 200.881256 37275.0 201.055801 3045.0 208.192642 7283.0 208.215637 5024.0 224.048065 2356.0 225.056046 8472.0 227.035553 4386.0 241.049911 3737.0 241.811813 2313.0 269.045807 866954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108890 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=PVFGJHYLIHMCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108890 SCANS=6456 52.863338 2922.0 60.54493 2777.0 68.997452 7355.0 76.916557 2608.0 88.297577 3044.0 95.012917 4299.0 104.295288 2922.0 135.044098 25845.0 137.023239 76670.0 155.033768 15698.0 161.023178 29708.0 169.17981 3309.0 185.060272 7505.0 197.059891 4274.0 215.069717 3975.0 236.384155 5936.0 243.06427 4727.0 245.390579 17532.0 247.895203 13478.0 253.048828 4268.0 256.898956 6064.0 269.909271 5903.0 270.049164 5617.0 271.059845 10031204.0 272.217834 5435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108891 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3',4'-Trihydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=PVFGJHYLIHMCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108891 SCANS=6457 50.28067 2593.0 68.824463 2813.0 70.352562 2774.0 74.45369 2529.0 75.09668 2892.0 82.421021 2889.0 101.44191 3020.0 133.029434 22535.0 135.009003 6594.0 136.251556 4846.0 158.022064 4406.0 225.054459 2991.0 269.045868 815557.0 322.230988 3133.0 329.052887 2758.0 383.24469 3070.0 433.672943 2977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108892 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4'-Trihydroxyflavone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=PVFGJHYLIHMCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108892 SCANS=6458 51.704109 2349.0 52.071819 2110.0 57.68882 2022.0 77.686447 2035.0 80.32132 1908.0 81.891533 2109.0 82.408524 2730.0 113.302567 2580.0 118.668053 2473.0 130.131592 3004.0 132.461029 2551.0 184.062286 2155.0 233.069275 2850.0 271.129456 2799.0 293.041779 345551.0 293.13916 95356.0 293.172455 10436.0 293.643677 4918.0 311.052032 10234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108893 PEPMASS=463.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[6-hydroxy-2-(4-methoxyphenyl)-3-azabicyclo[4.4.0]dec -3-yl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)cc1 INCHI=InChI=1S/C24H28Cl2N2O3/c1-31-18-8-5-16(6-9-18)23-19-4-2-3-11-24(19,30)12-13-28(23)15-22(29)27-21-10-7-17(25)14-20(21)26/h5-10,14,19,23,30H,2-4,11-13,15H2,1H3,(H,27,29) INCHIAUX=VVNRXHLRZKJTDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108893 SCANS=6459 51.241131 3236.0 56.04998 326042.0 64.587914 3305.0 67.054657 98209.0 70.029099 7770.0 73.964813 4124.0 79.054329 5666.0 81.070068 19576.0 84.044518 23094.0 84.873451 3428.0 91.054237 13245.0 92.391258 3944.0 93.069687 6458.0 107.085152 5579.0 109.101089 85191.0 119.085487 6608.0 121.064789 553044.0 134.097458 3910.0 135.08017 19185.0 137.059967 38785.0 147.080276 114726.0 148.075882 35134.0 148.111877 3899.0 159.080719 53060.0 161.059387 6743.0 161.986435 23708.0 171.079971 16190.0 173.096283 56644.0 173.987198 1603424.0 188.002655 62817.0 189.053864 6569.0 199.112946 4092.0 201.127899 24807.0 213.126968 5356.0 214.123032 5974.0 215.142899 208617.0 216.270828 3233.0 219.008606 215506.0 224.380783 3194.0 227.142731 95236.0 231.008484 1055066.0 232.168808 6696.0 242.154266 16220.0 243.161575 8242.0 245.024109 988005.0 247.021652 3765.0 248.268005 3568.0 253.601517 3383.0 256.169159 98862.0 256.198639 4430.0 274.179932 33515.0 275.138733 7598.0 337.049194 60861.0 337.090271 6046.0 349.234161 3615.0 430.243256 4523.0 445.143951 1551708.0 463.154449 4211623.0 465.746674 3778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108894 PEPMASS=485.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[6-hydroxy-2-(4-methoxyphenyl)-3-azabicyclo[4.4.0]dec -3-yl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)cc1 INCHI=InChI=1S/C24H28Cl2N2O3/c1-31-18-8-5-16(6-9-18)23-19-4-2-3-11-24(19,30)12-13-28(23)15-22(29)27-21-10-7-17(25)14-20(21)26/h5-10,14,19,23,30H,2-4,11-13,15H2,1H3,(H,27,29) INCHIAUX=VVNRXHLRZKJTDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108894 SCANS=6460 50.938862 2707.0 65.415497 2645.0 100.307877 2509.0 118.657883 3866.0 137.059647 6545.0 156.080948 3474.0 157.980957 3290.0 164.070496 3341.0 213.100693 3696.0 234.189941 2555.0 243.138107 12321.0 297.669434 2668.0 314.175629 5806.0 335.138184 6766.0 377.149933 5206.0 411.338745 2933.0 485.136566 2158840.0 485.232483 62797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108895 PEPMASS=273.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-4-(N-naphthylcarbamoyl)butanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCC(O)=Nc1cccc2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O3/c16-12(15(19)20)8-9-14(18)17-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12H,8-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1 INCHIAUX=QOGFVABMAJFJDJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108895 SCANS=6461 56.049999 16914.0 60.508492 3028.0 75.038872 3412.0 75.560013 2994.0 84.044579 1867526.0 85.028511 23509.0 102.05484 57273.0 103.053757 6590.0 112.096878 3739.0 125.468384 2872.0 128.349503 3780.0 130.049805 1322758.0 142.065247 4637.0 143.072983 15417.0 143.634872 4500.0 144.080673 7290880.0 170.059692 12376.0 207.333923 2884.0 209.106705 54519.0 210.090988 63532.0 211.930496 3523.0 213.90242 3764.0 227.091812 6167.0 227.117401 170288.0 228.103119 4282.0 238.449188 4096.0 255.111877 84259.0 256.096252 921254.0 273.122833 1116978.0 286.548828 3285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108896 PEPMASS=271.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-4-(N-naphthylcarbamoyl)butanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCC(O)=Nc1cccc2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O3/c16-12(15(19)20)8-9-14(18)17-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12H,8-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1 INCHIAUX=QOGFVABMAJFJDJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108896 SCANS=6462 57.359299 2232.0 67.93042 2315.0 68.72361 2676.0 69.163689 2368.0 82.029663 11232.0 82.4067 2765.0 82.725014 2361.0 84.045021 2766.0 85.029167 9516.0 86.291786 3049.0 100.040024 5475.0 101.357246 2260.0 111.779831 2772.0 128.035294 1037945.0 136.221954 2739.0 142.066162 497269.0 196.07692 13071.0 227.119217 32798.0 253.09816 89789.0 271.108978 1577687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108897 PEPMASS=543.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-4-(N-naphthylcarbamoyl)butanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCC(O)=Nc1cccc2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O3/c16-12(15(19)20)8-9-14(18)17-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12H,8-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1 INCHIAUX=QOGFVABMAJFJDJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108897 SCANS=6463 65.884758 2451.0 72.909248 2705.0 75.235649 2467.0 82.403542 3291.0 88.871002 2610.0 128.035355 37768.0 140.380707 2367.0 142.066483 16957.0 255.270477 2596.0 271.108673 134162.0 438.2323 3082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108898 PEPMASS=231.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Parthenolide CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21 INCHI=InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13?,15?/m0/s1 INCHIAUX=KTEXNACQROZXEV-CDQRVUJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108898 SCANS=6464 50.456261 3261.0 55.05479 31497.0 57.034081 4708.0 57.070301 5478.0 65.038849 3181.0 67.054619 51746.0 68.015892 3098.0 69.033974 24262.0 69.070343 45862.0 70.187263 3133.0 71.049568 13532.0 73.466133 3257.0 75.574753 3373.0 77.039642 3813.0 79.054512 87161.0 79.059372 4508.0 81.033783 3749.0 81.070236 537536.0 83.049721 6198.0 83.085991 16456.0 85.065407 8058.0 87.044502 5512.0 89.448303 3068.0 91.054428 129814.0 93.070068 246544.0 95.049561 7176.0 95.085693 222092.0 95.219673 3468.0 97.065201 14843.0 99.04451 5869.0 101.003067 23790.0 103.054123 7155.0 105.069946 346319.0 107.049232 16953.0 107.085571 165615.0 109.028397 34298.0 109.06485 29379.0 109.101349 38309.0 111.08049 7372.0 115.054657 15298.0 117.069939 126240.0 119.049248 29545.0 119.085648 200245.0 121.064987 49140.0 121.101212 115691.0 123.044327 29091.0 123.081131 29951.0 125.060081 16199.0 128.061981 31564.0 129.069977 195336.0 130.077972 18564.0 131.085648 416620.0 132.09346 53006.0 133.06485 78613.0 133.101303 132719.0 135.043961 24155.0 135.080582 17118.0 137.05983 90687.0 139.075607 7294.0 141.070267 17415.0 142.077866 34262.0 143.085693 665338.0 144.093719 22502.0 145.06514 21911.0 145.101349 716190.0 146.109177 131080.0 147.044937 4389.0 147.080505 88951.0 147.116409 26253.0 149.059723 51738.0 151.07547 223330.0 153.069565 13301.0 155.085632 57413.0 156.093643 47209.0 157.065063 66684.0 157.101364 532436.0 158.072815 3727.0 158.109268 7584.0 159.081284 55125.0 159.116928 401468.0 161.059875 98737.0 161.096146 108939.0 161.132446 34043.0 163.075607 46664.0 165.069702 30882.0 167.085999 16541.0 169.10112 51077.0 170.109116 83642.0 170.955612 6111.0 171.080612 213823.0 171.116913 195727.0 171.133804 5571.0 172.088028 8346.0 173.096283 283769.0 173.132263 6930.0 175.075516 487192.0 175.11171 93403.0 175.147598 24257.0 175.955978 3990.0 176.082886 7795.0 177.091766 34627.0 177.127045 5495.0 180.093582 55113.0 183.080139 5518.0 183.116745 41280.0 184.089096 5584.0 185.095154 73052.0 185.132645 2482590.0 186.140656 5752.0 187.111435 23309.0 187.148178 111955.0 189.091095 268663.0 189.127197 176299.0 190.09874 7631.0 195.116989 276877.0 198.103012 32054.0 201.12822 4737.0 203.107407 278283.0 203.142822 402381.0 212.973877 19963.0 213.127472 773067.0 231.138031 4271277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108899 PEPMASS=271.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Parthenolide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21 INCHI=InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13?,15?/m0/s1 INCHIAUX=KTEXNACQROZXEV-CDQRVUJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108899 SCANS=6465 57.515781 2412.0 79.148819 2431.0 136.17804 3267.0 139.880722 2378.0 180.169785 2626.0 181.948334 3603.0 201.491669 2328.0 215.078186 2968.0 227.140198 37067.0 247.896378 3401.0 248.122147 3102.0 271.130524 2847669.0 289.141113 46296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108900 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoreserpine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-VPHNHGCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108900 SCANS=6466 56.04982 27584.0 67.691093 29020.0 68.049797 7101.0 69.033913 6310.0 70.065407 58056.0 71.04924 28703.0 75.044243 6953.0 79.054398 46025.0 80.049713 25672.0 81.033768 8288.0 81.069893 25488.0 91.054314 44671.0 93.070084 10291.0 94.065224 126026.0 95.049423 5784.0 97.064499 10626.0 105.069649 10392.0 106.064774 47253.0 108.056824 11541.0 108.080643 32464.0 109.064507 49617.0 111.043938 132121.0 111.080116 9484.0 113.059502 7521.0 115.053909 25161.0 117.069557 21465.0 118.064941 38993.0 119.085098 7729.0 120.080757 103166.0 121.064362 20958.0 122.036201 25655.0 123.080009 32279.0 124.051773 31313.0 126.091087 10938.0 128.046707 25454.0 129.069244 6925.0 130.065018 32347.0 131.049149 7313.0 131.07283 57581.0 131.085205 30170.0 132.080688 85230.0 133.064499 7795.0 135.080124 7470.0 136.0755 22402.0 137.058685 17641.0 139.075378 122772.0 141.018295 34253.0 142.064529 24626.0 143.072662 106348.0 144.080734 89821.0 145.08815 21434.0 146.096436 7016.0 147.067276 19106.0 147.080383 63763.0 147.092499 6437.0 148.075394 291693.0 149.059998 28148.0 149.094543 6525.0 150.091217 13415.0 152.046677 119630.0 156.041122 71468.0 156.080017 7807.0 158.059616 11997.0 159.067657 252008.0 159.078934 9195.0 160.075485 217539.0 161.059738 26605.0 161.082306 41320.0 162.091476 53696.0 163.075027 30610.0 163.098938 13372.0 164.106705 51009.0 165.090256 7099.0 166.086517 13420.0 167.071198 12444.0 169.085846 29551.0 172.075317 56584.0 173.083694 25485.0 174.091141 6950926.0 175.075287 36956.0 176.106827 109682.0 178.085297 43036.0 179.069611 22931.0 181.086166 14217.0 184.075378 6268.0 185.081177 46329.0 186.091263 77069.0 187.099457 23158.0 188.106644 124643.0 190.085571 63443.0 192.101593 870083.0 193.085358 38391.0 195.064926 9056575.0 198.091522 25293.0 199.100906 40871.0 200.107086 189776.0 201.101761 34795.0 204.101334 229483.0 206.117493 13752.0 207.100632 12412.0 210.090958 24329.0 210.113022 11591.0 211.099365 10365.0 212.106613 47424.0 214.110138 32712.0 215.117416 125821.0 222.111038 54566.0 224.106659 30770.0 224.12764 436387.0 225.113846 5960.0 226.122635 11290.0 227.116882 50170.0 228.125778 36659.0 229.134354 22767.0 236.12764 1163503.0 237.114807 6569.0 238.122879 40776.0 240.126404 6604.0 242.114624 9373.0 247.098801 10708.0 248.107361 28602.0 250.122086 27932.0 251.118271 12065.0 253.133209 69399.0 254.140076 39893.0 262.121613 41802.0 263.127106 11339.0 265.133209 49859.0 266.141541 29773.0 267.148804 24604.0 273.117615 5929.0 274.119171 7566.0 275.13028 8104.0 276.136993 85605.0 281.1651 7409.0 286.142395 6594.0 288.139069 58103.0 289.14505 8916.0 290.116852 30027.0 294.144714 8651.0 304.133545 42916.0 305.165466 44010.0 308.126556 9916.0 308.163879 13540.0 316.132446 23868.0 322.144348 41737.0 333.159485 49034.0 336.158203 146301.0 337.19165 12702.0 338.09903 11449.0 348.159485 56105.0 350.162964 23621.0 353.126221 28679.0 363.173401 8084.0 365.184814 599822.0 368.141998 96742.0 368.188202 33001.0 380.18515 23767.0 381.182098 13931.0 382.186005 38883.0 395.191376 10244.0 396.200775 26837.0 397.211273 2892174.0 404.17157 9846.0 413.205231 66547.0 416.166962 10840.0 434.176636 10007.0 436.195068 242364.0 448.195496 1328838.0 577.255188 95370.0 591.2724 6897.0 593.255798 8205.0 594.252136 78315.0 605.304565 8299.0 605.415771 13066.0 608.263123 24206.0 609.279419 26625670.0 613.186951 11324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108901 PEPMASS=653.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoreserpine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-VPHNHGCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108901 SCANS=6467 50.988781 3487.0 65.042091 3666.0 82.406761 3966.0 109.029297 5866.0 109.641777 3424.0 110.000473 3981.0 137.024353 35025.0 140.701111 3358.0 153.019348 12542.0 153.055588 31807.0 155.034958 11606.0 164.659027 3342.0 181.014236 64998.0 182.021545 3455.0 197.045258 12789.0 211.060928 130548.0 215.473709 3222.0 229.168701 3010.0 319.022369 3622.0 349.153931 4039.0 380.173309 42255.0 577.21991 64457.0 592.243164 194086.0 607.266479 2421802.0 608.263123 3683.0 653.27124 32054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108902 PEPMASS=631.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoreserpine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-VPHNHGCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108902 SCANS=6468 90.848061 3394.0 138.278824 3848.0 153.473419 3535.0 174.090927 35146.0 192.101257 8291.0 235.056946 26801.0 236.128113 15041.0 397.213196 42223.0 419.193054 899955.0 616.237671 20288.0 631.261414 5437875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108903 PEPMASS=643.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoreserpine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-VPHNHGCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108903 SCANS=6469 51.42337 2718.0 53.162239 2723.0 64.597839 2999.0 66.75209 3656.0 104.30407 3132.0 115.588867 2439.0 118.956398 2618.0 121.85537 3716.0 124.279991 2633.0 146.32692 2793.0 159.17131 2649.0 188.122726 2572.0 191.727264 2755.0 194.057755 3150.0 203.119324 2800.0 221.586899 3420.0 234.388809 2687.0 417.491241 3088.0 463.289795 2792.0 596.995483 3189.0 643.243347 74851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108904 PEPMASS=270.159 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-({4-[(3,4-dimethoxyphenyl)carbonylamino]cyclohexyl} methyl)cyclohexyl]carboxamide CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCC(CC3CCC(N=C(O)c4ccc(OC)c(OC)c4)CC3)CC2)cc1OC INCHI=InChI=1S/C31H42N2O6/c1-36-26-15-9-22(18-28(26)38-3)30(34)32-24-11-5-20(6-12-24)17-21-7-13-25(14-8-21)33-31(35)23-10-16-27(37-2)29(19-23)39-4/h9-10,15-16,18-21,24-25H,5-8,11-14,17H2,1-4H3,(H,32,34)(H,33,35) INCHIAUX=FUOILINTOZKZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108904 SCANS=6470 55.05481 16455.0 57.070412 4346.0 61.279129 3101.0 67.05468 24663.0 69.070343 31174.0 69.074097 4466.0 79.05455 39810.0 81.033699 4019.0 81.070183 104874.0 83.085922 35086.0 93.070061 19946.0 95.085617 117446.0 104.285454 3773.0 107.049133 253820.0 107.085403 19415.0 108.056587 15345.0 109.028313 39367.0 109.064583 17218.0 109.101196 15002.0 111.116608 6381.0 121.101547 33456.0 123.043747 8639.0 124.051903 2855460.0 125.054764 70007.0 135.116516 25937.0 138.091171 4483.0 139.075317 4132588.0 140.07872 123710.0 144.583221 15631.0 151.591568 19201.0 155.070557 5707.0 157.0858 5021.0 158.598587 15072.0 164.070251 38326.0 165.05455 1040841.0 166.057983 36208.0 167.05722 14359.0 177.163849 7250.0 179.623001 4389.0 182.081055 822635.0 183.085129 33043.0 199.020706 3683.0 200.862915 3816.0 220.169113 7466.0 254.147598 4010.0 262.143738 15874.0 262.647919 35532.0 263.147614 4136.0 269.016357 6210.0 269.657928 5069.0 270.159088 5209420.0 270.660583 769807.0 271.31012 6141.0 276.159546 16583.0 290.174561 7840.0 290.674774 6199.0 302.174194 13897.0 304.190033 19548.0 304.985748 3530.0 316.190277 22611.0 358.236969 368363.0 359.240631 34837.0 375.263336 55154.0 401.242889 2299749.0 402.246094 228868.0 402.30661 5572.0 427.997253 3221.0 445.395752 3512.0 448.243744 4335.0 569.774109 3759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108905 PEPMASS=539.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-({4-[(3,4-dimethoxyphenyl)carbonylamino]cyclohexyl} methyl)cyclohexyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCC(CC3CCC(N=C(O)c4ccc(OC)c(OC)c4)CC3)CC2)cc1OC INCHI=InChI=1S/C31H42N2O6/c1-36-26-15-9-22(18-28(26)38-3)30(34)32-24-11-5-20(6-12-24)17-21-7-13-25(14-8-21)33-31(35)23-10-16-27(37-2)29(19-23)39-4/h9-10,15-16,18-21,24-25H,5-8,11-14,17H2,1-4H3,(H,32,34)(H,33,35) INCHIAUX=FUOILINTOZKZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108905 SCANS=6471 51.02367 6710.0 56.176121 4301.0 61.833321 4332.0 66.04689 17892.0 67.05455 23236.0 68.378906 4536.0 68.414688 7492.0 68.418282 5366.0 68.997337 8856.0 73.030838 4665.0 73.950638 5989.0 75.815941 5028.0 77.03904 7414.0 79.018219 15220.0 79.054512 87236.0 81.033386 9210.0 81.070183 129459.0 82.041481 6036.0 92.026031 9321.0 94.041412 34491.0 95.049553 5598.0 95.085709 95565.0 98.036293 26100.0 104.283791 6396.0 107.013359 5955.0 107.049042 57612.0 108.057266 8035.0 109.028557 41452.0 109.064491 54135.0 109.100777 8186.0 111.007553 11140.0 121.028923 10065.0 121.100662 18560.0 121.323013 5015.0 122.036179 73689.0 124.051849 519051.0 126.031357 56285.0 135.116592 19033.0 137.058502 5921.0 139.075302 1238562.0 141.053879 20088.0 154.025574 6380.0 155.07045 98271.0 164.070602 110572.0 164.504852 27455.0 165.054581 22684808.0 165.607468 31974.0 166.057678 6127.0 177.161835 6368.0 182.0811 414517.0 190.785797 5384.0 194.190323 185084.0 209.152267 11180.0 305.960052 5275.0 357.252808 135690.0 358.237091 277676.0 393.246399 5423.0 401.243073 48500.0 439.937531 4661.0 524.288086 11303.0 536.069336 9201.0 539.311096 10462428.0 542.581726 8640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108906 PEPMASS=583.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-({4-[(3,4-dimethoxyphenyl)carbonylamino]cyclohexyl} methyl)cyclohexyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCC(CC3CCC(N=C(O)c4ccc(OC)c(OC)c4)CC3)CC2)cc1OC INCHI=InChI=1S/C31H42N2O6/c1-36-26-15-9-22(18-28(26)38-3)30(34)32-24-11-5-20(6-12-24)17-21-7-13-25(14-8-21)33-31(35)23-10-16-27(37-2)29(19-23)39-4/h9-10,15-16,18-21,24-25H,5-8,11-14,17H2,1-4H3,(H,32,34)(H,33,35) INCHIAUX=FUOILINTOZKZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108906 SCANS=6472 65.630333 2826.0 73.954277 2846.0 86.640091 2946.0 92.382523 3064.0 104.292038 3143.0 107.501137 2335.0 120.562698 2811.0 128.146469 2622.0 157.812637 2545.0 173.268127 2991.0 174.956375 49146.0 208.61322 11089.0 242.943176 25576.0 303.262756 3504.0 310.931427 18815.0 378.920349 11979.0 446.905304 12921.0 537.298767 10976.0 583.302979 176171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108907 PEPMASS=573.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-({4-[(3,4-dimethoxyphenyl)carbonylamino]cyclohexyl} methyl)cyclohexyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCC(CC3CCC(N=C(O)c4ccc(OC)c(OC)c4)CC3)CC2)cc1OC INCHI=InChI=1S/C31H42N2O6/c1-36-26-15-9-22(18-28(26)38-3)30(34)32-24-11-5-20(6-12-24)17-21-7-13-25(14-8-21)33-31(35)23-10-16-27(37-2)29(19-23)39-4/h9-10,15-16,18-21,24-25H,5-8,11-14,17H2,1-4H3,(H,32,34)(H,33,35) INCHIAUX=FUOILINTOZKZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108907 SCANS=6473 50.246689 2493.0 54.60614 2864.0 62.597809 2925.0 63.382469 2479.0 72.518158 2709.0 82.406113 2830.0 125.723106 2957.0 164.927673 5441.0 233.472839 3014.0 409.491028 2677.0 573.274048 114476.0 573.375061 4790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108908 PEPMASS=415.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-methyl-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18N2O5/c1-14-7-8-17(13-21(14)26(29)30)23(27)25-18-9-10-19(15(2)11-18)20-12-16-5-3-4-6-22(16)31-24(20)28/h3-13H,1-2H3,(H,25,27) INCHIAUX=FHGIYKZDHZKFAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108908 SCANS=6474 50.95673 2944.0 65.039009 7734.0 78.160172 3304.0 80.049751 7240.0 80.521927 3127.0 81.033287 3321.0 83.305344 3366.0 91.054466 4555.0 92.049782 6091.0 93.741837 2979.0 104.284882 5072.0 105.033813 3718.0 107.012733 12790.0 108.045097 4936.0 118.041931 3902.0 119.049156 360317.0 119.08564 46452.0 120.044067 4867.0 131.049301 4596.0 133.028503 58194.0 135.043869 51674.0 138.030655 5215.0 138.05481 4698.0 146.023911 15127.0 147.031448 194304.0 148.039368 77018.0 150.054871 3583.0 151.025864 5694.0 156.043884 5071.0 163.050262 6807.0 164.034134 1028741.0 179.085052 31155.0 191.085007 6660.0 197.095963 54223.0 198.884277 3286.0 205.449585 3498.0 207.080383 12837.0 222.091263 12212.0 223.074722 7519.0 223.097885 4582.0 224.106232 3521.0 225.09108 15567.0 234.091034 66132.0 235.075073 112530.0 250.086029 50972.0 251.096756 3940.0 253.086761 43570.0 278.080627 36445.0 288.923065 3280.0 300.10025 3407.0 307.134674 5037.0 323.116089 5340.0 326.105286 13731.0 328.098145 4001.0 331.117584 3800.0 338.117493 4665.0 339.123413 5197.0 340.132233 18689.0 341.129578 5775.0 350.114838 22250.0 351.118652 33868.0 352.12204 5323.0 354.098877 5615.0 359.138153 17273.0 366.114624 11738.0 367.119354 4830.0 369.125702 15907.0 370.131531 28974.0 379.108063 17962.0 380.114807 49438.0 383.114532 84576.0 387.132324 56233.0 397.118103 295903.0 415.128418 5323696.0 433.138855 152008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108909 PEPMASS=413.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-methyl-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18N2O5/c1-14-7-8-17(13-21(14)26(29)30)23(27)25-18-9-10-19(15(2)11-18)20-12-16-5-3-4-6-22(16)31-24(20)28/h3-13H,1-2H3,(H,25,27) INCHIAUX=FHGIYKZDHZKFAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108909 SCANS=6475 63.339039 2962.0 66.757156 3498.0 80.669388 2486.0 87.789238 2760.0 92.397537 2974.0 100.427078 2901.0 108.541718 3009.0 109.029251 30013.0 121.029716 45755.0 122.037369 25728.0 136.02887 5471.0 136.040421 112716.0 136.23848 3297.0 168.989059 11765.0 172.040146 42086.0 192.98938 35553.0 208.771774 13088.0 222.456375 2838.0 232.076508 34591.0 242.985748 23601.0 248.071594 28185.0 254.986465 5137.0 258.056244 10979.0 276.066528 214069.0 306.978851 5138.0 323.982666 4001.0 342.980347 6247.0 344.975525 4796.0 354.345398 3098.0 372.976349 13656.0 384.981171 4564.0 385.069519 2886.0 385.118439 26629.0 390.761658 2720.0 392.97641 170745.0 395.103912 23147.0 396.113403 16254.0 412.986206 158824.0 413.114227 2655767.0 563.642639 2865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108910 PEPMASS=437.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-methyl-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18N2O5/c1-14-7-8-17(13-21(14)26(29)30)23(27)25-18-9-10-19(15(2)11-18)20-12-16-5-3-4-6-22(16)31-24(20)28/h3-13H,1-2H3,(H,25,27) INCHIAUX=FHGIYKZDHZKFAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108910 SCANS=6476 62.698051 3487.0 83.244019 2897.0 89.480797 3335.0 92.377319 5431.0 112.407837 3142.0 117.742172 3163.0 146.845367 2912.0 212.455948 3086.0 253.377365 2915.0 391.118134 6067.0 437.110504 7125696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108911 PEPMASS=827.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-methyl-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18N2O5/c1-14-7-8-17(13-21(14)26(29)30)23(27)25-18-9-10-19(15(2)11-18)20-12-16-5-3-4-6-22(16)31-24(20)28/h3-13H,1-2H3,(H,25,27) INCHIAUX=FHGIYKZDHZKFAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108911 SCANS=6477 66.697617 3142.0 66.751671 3605.0 67.936943 3271.0 75.209976 4088.0 109.029617 15233.0 121.029373 21592.0 121.640404 3755.0 122.037079 7556.0 136.040604 55548.0 157.993378 4473.0 172.040222 21209.0 185.425949 4047.0 208.167496 12319.0 232.077469 19631.0 248.073212 13764.0 276.066406 97206.0 303.254883 4709.0 385.115051 8820.0 395.102478 15599.0 413.114166 1664356.0 677.355957 4024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108912 PEPMASS=375.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran -3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O8/c1-25-17(22)13-12(9-4-2-3-5-10(9)19(23)24)15-14(27-16(13)18)11(21)6-8(7-20)26-15/h2-6,12,20H,7,18H2,1H3 INCHIAUX=QVNCBRMSRLGETO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108912 SCANS=6478 55.018341 36991.0 57.034111 13419.0 65.039062 3749.0 66.731621 4828.0 67.018158 132802.0 68.997643 19519.0 69.992844 5123.0 72.421532 3558.0 73.028954 7813.0 82.029297 4861.0 82.383583 4899.0 83.012863 92550.0 85.028618 49420.0 85.033974 4625.0 87.138748 4257.0 89.191948 3726.0 90.034103 4217.0 91.042221 3871.0 92.026016 5921.0 92.049591 8005.0 95.012627 5012.0 96.043327 3333.0 97.028389 19342.0 101.023216 216350.0 102.034653 4076.0 103.04158 7564.0 103.550812 3238.0 104.049477 21509.0 105.033401 6593.0 106.065277 7537.0 111.00779 25056.0 113.02356 19950.0 114.0336 45320.0 115.038849 6873.0 115.054024 8768.0 116.049423 42192.0 117.057098 7853.0 118.065231 16902.0 119.036293 7853.0 119.060417 5279.0 120.044212 168162.0 122.059807 6396.0 126.018608 4897.0 127.041443 5342.0 128.049347 35614.0 129.018341 17904.0 129.045624 4746.0 130.028595 76112.0 130.06485 49573.0 131.06073 17418.0 132.044342 135379.0 133.052002 34824.0 134.059952 34215.0 135.031479 28928.0 135.054611 28152.0 137.04715 9279.0 140.049149 8793.0 141.018097 113569.0 141.044617 33223.0 141.777969 4136.0 142.02861 7666.0 142.052551 29225.0 142.065094 23227.0 143.034103 30276.0 143.060074 28567.0 144.04422 80658.0 145.03981 13862.0 145.051758 5903.0 146.023544 52925.0 146.059799 69009.0 147.055557 7873.0 148.039581 9401.0 148.074402 4267.0 150.054794 318938.0 153.017975 4078.0 153.044434 14866.0 154.028214 8017.0 154.065094 34695.0 155.060776 27115.0 156.044479 31197.0 157.039429 51161.0 157.052048 6282.0 157.07576 67880.0 158.023392 18641.0 158.04744 35683.0 158.059631 35609.0 159.029495 74158.0 159.054977 123952.0 159.068909 7403.0 160.039139 219111.0 160.075363 4690.0 161.034363 33263.0 161.047714 22564.0 161.070831 5644.0 162.054581 66168.0 163.050278 51482.0 167.036163 4520.0 167.060059 7819.0 168.030075 6514.0 168.044495 5194.0 169.039246 234539.0 169.075943 18047.0 170.008987 5958.0 170.023605 20110.0 170.046616 14916.0 170.06012 81185.0 171.030396 6055.0 171.054855 96494.0 171.069321 5550.0 172.039322 51642.0 173.071457 20272.0 174.054596 68396.0 175.049957 19379.0 176.034195 39471.0 176.05397 3713.0 176.071457 4537.0 177.041763 42398.0 178.04953 41546.0 179.060608 20707.0 180.068802 17108.0 181.012268 12965.0 182.060669 28037.0 183.054337 30539.0 184.039078 6039.0 185.033417 85517.0 185.070801 23705.0 186.039276 3597.0 186.05603 57151.0 187.022751 5608.0 187.030502 5472.0 187.049896 110395.0 188.033966 106637.0 188.053284 4389.0 188.070679 4824.0 189.065308 7499.0 190.049118 37582.0 191.045258 7924.0 194.045471 7072.0 195.056 20277.0 196.038727 14124.0 197.034256 381392.0 197.070389 17874.0 198.055038 69438.0 198.079361 18624.0 199.04863 72584.0 200.03392 22852.0 200.071762 9177.0 201.065506 311382.0 202.051483 47886.0 202.070984 7183.0 203.044312 36822.0 203.080536 5709.0 204.028625 22179.0 204.066315 6355.0 205.059845 56202.0 207.055038 4950.0 208.023422 18012.0 208.063934 16185.0 209.068542 5019.0 210.054871 20521.0 211.050018 18016.0 212.034607 18205.0 213.039642 24449.0 213.06575 48640.0 214.050232 84554.0 215.043762 81539.0 216.028534 14980.0 216.068649 27191.0 217.061127 25153.0 218.044571 320840.0 220.061905 5382.0 221.071426 5030.0 223.049911 22089.0 224.05751 7786.0 225.028381 16224.0 225.065536 17750.0 226.01387 4649.0 226.032684 6095.0 226.053055 44960.0 227.043182 8070.0 227.059647 5832.0 227.081833 4915.0 228.064713 73422.0 229.024765 20330.0 229.060867 162730.0 230.040955 67231.0 231.03952 16438.0 232.060287 21501.0 235.049133 47860.0 236.030975 8662.0 236.057556 231727.0 237.065674 17592.0 238.050308 29997.0 239.041916 32445.0 240.026703 5584.0 240.049789 57975.0 241.036331 5620.0 241.060837 33009.0 242.043945 25204.0 243.039108 241998.0 244.023453 4679.0 244.060486 95058.0 245.055588 24452.0 246.038986 15097.0 247.070251 5182.0 250.074127 20424.0 251.05954 48470.0 252.02684 6286.0 252.053833 13850.0 253.060333 416612.0 254.044144 115996.0 254.070862 6947.0 255.050034 33957.0 256.059753 30074.0 257.054626 93225.0 258.036285 36295.0 258.065063 28132.0 259.045319 6336.0 260.054901 213558.0 261.05014 17407.0 262.072876 6007.0 263.046417 7850.0 264.052399 781408.0 265.060852 4995.0 267.042328 24963.0 267.075928 47031.0 268.055603 50775.0 269.052673 38777.0 270.03775 26141.0 271.037628 19974.0 271.071594 23333.0 272.053864 93969.0 273.060852 7380.0 275.065735 67920.0 278.067993 20627.0 279.040771 15509.0 280.048645 52922.0 281.055115 577655.0 282.06488 223983.0 283.046631 525237.0 284.054108 32528.0 285.049438 32354.0 286.037079 10771.0 286.07074 20633.0 287.039276 6201.0 289.057648 15877.0 295.035919 13701.0 295.071808 23286.0 296.079163 251495.0 297.053223 59677.0 298.059448 183962.0 299.066864 1440444.0 300.048798 178532.0 302.065399 7581.0 308.041962 97293.0 309.049103 7091.0 311.065002 5485.0 312.048859 35272.0 313.044739 20748.0 313.081146 125435.0 314.065033 60038.0 315.068878 70420.0 316.071259 65229.0 325.044739 841867.0 326.05368 79139.0 327.065979 5767.0 329.081512 18676.0 330.059875 46477.0 332.075195 58133.0 335.856903 5083.0 339.061401 6853.0 340.068085 5331.0 341.075867 8754.0 343.055237 412094.0 344.064514 8396.0 347.089752 6080.0 348.070679 15999.0 357.070801 1993175.0 358.051361 58854.0 373.209747 5476.0 375.08139 3744018.0 376.965485 5358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108913 PEPMASS=357.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran -3-carboxylate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O8/c1-25-17(22)13-12(9-4-2-3-5-10(9)19(23)24)15-14(27-16(13)18)11(21)6-8(7-20)26-15/h2-6,12,20H,7,18H2,1H3 INCHIAUX=QVNCBRMSRLGETO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108913 SCANS=6479 55.01812 3371.0 67.018242 57709.0 68.235077 2894.0 68.997337 3533.0 73.938797 3397.0 83.012703 6437.0 85.028419 26251.0 101.02301 18237.0 113.023117 29187.0 120.043983 6025.0 122.563347 3277.0 141.043793 4222.0 142.05246 61534.0 154.064453 4026.0 155.059998 12244.0 156.044174 3426.0 157.039307 13254.0 157.074722 10901.0 158.046555 6336.0 160.039215 7469.0 167.036346 4981.0 168.031937 3812.0 168.06781 3789.0 169.022858 6506.0 169.039352 182917.0 170.046295 6712.0 170.060959 5420.0 171.054855 5901.0 174.054352 5629.0 177.041794 11873.0 179.060364 13929.0 183.054916 50037.0 184.060898 5792.0 185.033783 36430.0 185.070969 17894.0 186.04129 5217.0 187.049133 4987.0 195.054352 13835.0 196.062775 7291.0 197.03392 48627.0 197.070068 5952.0 198.039856 8202.0 199.049301 4914.0 200.057236 15922.0 201.065186 35628.0 207.054184 4504.0 208.063202 10759.0 209.047882 4105.0 209.070633 4766.0 210.055756 3544.0 211.04863 30348.0 212.032715 4567.0 213.030258 5097.0 213.065826 13048.0 214.036835 5531.0 215.045288 13546.0 216.052536 4933.0 221.070786 6739.0 222.057297 3084.0 223.048767 7141.0 224.057327 15615.0 225.065414 6441.0 226.050781 4651.0 227.044983 5200.0 229.060196 5210.0 235.049637 70049.0 236.057632 34887.0 237.064941 14786.0 238.048233 7687.0 239.043472 14119.0 240.044037 3470.0 241.059418 5859.0 243.051743 5008.0 249.064728 12483.0 250.047699 4414.0 250.074219 22015.0 251.055389 19510.0 252.051712 57878.0 253.060303 209994.0 254.068039 13075.0 255.050903 12495.0 256.060028 6905.0 257.055023 17237.0 263.045502 6879.0 264.05307 24942.0 265.060577 14878.0 267.047882 8141.0 267.07666 71728.0 268.05954 80444.0 269.058563 6706.0 270.064392 60144.0 271.047089 4978.0 278.068329 22775.0 279.075684 13438.0 280.047363 47393.0 281.027863 8770.0 281.054962 406337.0 282.062958 838814.0 283.046509 113786.0 295.071106 32857.0 296.079681 259500.0 297.050018 20651.0 298.057861 3280351.0 299.040161 6890.0 308.001892 6826.0 308.042114 158657.0 311.06543 18878.0 312.049438 291907.0 313.080994 86805.0 325.044861 319950.0 327.062622 7331.0 329.075836 6429.0 340.069061 56919.0 357.070892 1946077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108914 PEPMASS=373.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran -3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O8/c1-25-17(22)13-12(9-4-2-3-5-10(9)19(23)24)15-14(27-16(13)18)11(21)6-8(7-20)26-15/h2-6,12,20H,7,18H2,1H3 INCHIAUX=QVNCBRMSRLGETO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108914 SCANS=6480 53.005531 2546.0 62.090542 2151.0 65.998207 135493.0 71.477448 2118.0 75.008751 3525.0 82.398529 2919.0 98.024818 704438.0 99.008476 4245.0 118.647537 2430.0 141.019501 45060.0 146.961243 3850.0 158.569199 2898.0 161.036255 17279.0 170.062637 2854.0 172.040359 3570.0 174.956116 26045.0 196.042435 3651.0 198.057007 9315.0 202.051239 4566.0 211.734558 2556.0 212.035233 5637.0 213.030624 3374.0 230.044769 2543.0 240.030396 3740.0 242.046371 33865.0 242.987946 3311.0 254.045761 20877.0 267.044678 2927.0 270.041931 10193.0 280.027985 4238.0 297.053284 18736.0 298.036224 9753.0 304.914795 32217.0 308.98288 3905.0 330.064301 16677.0 355.057007 3700.0 373.069794 27499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108915 PEPMASS=192.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-nitrophenyl)prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+ INCHIAUX=XMMRNCHTDONGRJ-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108915 SCANS=6481 51.20293 1809.0 58.758289 1897.0 61.987949 61896.0 68.523933 2238.0 73.969177 2044.0 78.492218 2235.0 80.570976 2000.0 81.281761 1963.0 82.415359 2235.0 102.387169 2038.0 117.034378 8747.0 121.029427 11727.0 133.030289 2518.0 148.0401 168725.0 148.763702 2069.0 158.00589 2098.0 163.951614 10912.0 185.858414 1987.0 191.946167 3768.0 192.030243 11709.0 212.147934 2289.0 213.412155 2170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108916 PEPMASS=385.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-nitrophenyl)prop-2-enoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+ INCHIAUX=XMMRNCHTDONGRJ-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108916 SCANS=6482 64.002312 2557.0 73.245903 2352.0 109.138458 2436.0 112.985573 4360.0 117.034462 6019.0 121.029213 17569.0 133.029297 4646.0 148.040451 384745.0 192.030472 831100.0 217.912872 2629.0 232.984283 2920.0 236.996872 2276.0 248.959396 2684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108917 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dimethoxyflavanone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2CC(=O)c3ccccc3O2)c1OC INCHI=InChI=1S/C17H16O4/c1-19-15-9-5-7-12(17(15)20-2)16-10-13(18)11-6-3-4-8-14(11)21-16/h3-9,16H,10H2,1-2H3 INCHIAUX=JQWFJSITMYCDOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108917 SCANS=6483 53.318241 2660.0 65.038849 27257.0 71.049408 45035.0 91.054428 5561.0 92.375198 4643.0 93.033623 16711.0 95.049103 17189.0 99.044144 11785.0 103.054413 5770.0 105.069473 3242.0 107.049057 219675.0 111.044678 2905.0 119.049232 30420.0 121.028328 4789564.0 123.044167 13624.0 131.04863 6951.0 133.06514 3051.0 135.080566 5330.0 136.051331 5196.0 137.059647 372789.0 139.039261 3120.0 139.075226 13103.0 145.064331 4516.0 146.857193 2954.0 147.043884 523844.0 149.059601 7177.0 151.075394 3856.0 153.070023 5027.0 163.075409 11769.0 165.054565 42724.0 165.06958 11795.0 167.070251 3918.0 171.043594 4318.0 176.046783 70426.0 183.080338 95143.0 191.070007 616768.0 197.096863 4627.0 211.074844 75976.0 215.106705 23444.0 215.290863 2811.0 225.090942 19566.0 236.081039 4675.0 239.107224 4336.0 240.231049 3739.0 243.101166 308758.0 245.361847 3503.0 252.077225 4952.0 254.090927 5552.0 255.063965 39093.0 267.10141 17021.0 270.088379 57348.0 285.111603 1228332.0 285.202667 180660.0 285.286743 10553.0 303.01709 35072.0 303.223083 3624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108918 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)ccc1O INCHI=InChI=1S/C19H18O7/c1-23-14-7-5-11-15(26-19(22)17(11)18(14)25-3)9-13(21)10-4-6-12(20)16(8-10)24-2/h4-8,15,20H,9H2,1-3H3 INCHIAUX=RJRUWUYYTDHBGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108918 SCANS=6484 52.031551 22917.0 58.162842 12377.0 65.039124 72856.0 67.054527 69579.0 71.012993 62318.0 80.025887 15755.0 84.020683 22195.0 84.525421 12948.0 85.028557 74422.0 91.05426 33749.0 95.012657 56061.0 95.048683 14691.0 104.09713 13047.0 105.069839 263684.0 108.020699 93166.0 112.015457 76856.0 115.054337 63968.0 118.041489 19813.0 123.043533 14449.0 133.06488 457584.0 136.015533 76920.0 139.038925 15240.0 141.054077 143021.0 146.036697 28312.0 148.052322 28905.0 150.559021 26498.0 151.039017 47163652.0 151.520767 19437.0 161.059494 442063.0 163.039612 20219.0 163.075348 209311.0 168.911743 16578.0 173.059891 56509.0 176.046204 20005.0 191.070282 19448396.0 193.0495 1173333.0 211.172028 27703.0 246.345566 19360.0 299.090393 198144.0 341.101349 355037.0 359.112122 439276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108919 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)ccc1O INCHI=InChI=1S/C19H18O7/c1-23-14-7-5-11-15(26-19(22)17(11)18(14)25-3)9-13(21)10-4-6-12(20)16(8-10)24-2/h4-8,15,20H,9H2,1-3H3 INCHIAUX=RJRUWUYYTDHBGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108919 SCANS=6485 52.047371 6885.0 53.32592 6591.0 67.018372 43808.0 67.028198 7686.0 67.931267 8773.0 69.033958 9282.0 69.821053 7998.0 80.026398 9707.0 93.034348 15840.0 95.013832 133856.0 103.055496 42551.0 105.034714 87563.0 107.014091 87995.0 108.014374 10796.0 108.021721 222561.0 108.530373 7016.0 109.029266 10533.0 111.008553 30613.0 115.054741 19109.0 119.050041 130620.0 121.019386 18480.0 121.029457 744730.0 123.008751 1173161.0 123.0448 83086.0 124.016533 100993.0 125.023956 53681.0 131.050201 122210.0 133.05542 10774.0 133.06575 237814.0 134.037552 19512.0 138.031998 142914.0 147.045135 137580.0 148.053329 14750.0 149.024292 1340518.0 149.060532 268904.0 150.032822 11737.0 150.990265 11265.0 151.003281 202435.0 160.017761 10473.0 161.024185 32112.0 163.003571 140636.0 163.039612 44543.0 163.076416 93535.0 173.023499 75627.0 175.040543 15966.0 176.011765 98107.0 177.019669 55539.0 179.07196 8470.0 191.034882 607604.0 193.049927 35749.0 207.06546 186600.0 211.076508 32815.0 213.711685 11085.0 224.047455 47275.0 225.090958 30315.0 238.06279 13239.0 239.070984 155780.0 240.043961 54681.0 241.08812 15035.0 251.03717 11135.0 253.085526 11731.0 254.055801 78589.0 255.066574 196037.0 267.065948 223991.0 268.03772 435892.0 269.080963 289433.0 271.059448 55284.0 281.083466 12072.0 282.054535 44037.0 283.061096 1655526.0 289.026947 14774.0 297.076813 693172.0 298.046417 18166.0 298.083923 424919.0 299.054626 16553.0 312.029633 85706.0 313.074951 36400.0 313.107941 796161.0 314.0802 64521.0 327.050385 214203.0 330.073059 95476.0 341.067841 92116.0 342.074615 11455953.0 357.098053 36176480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108920 PEPMASS=381.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)ccc1O INCHI=InChI=1S/C19H18O7/c1-23-14-7-5-11-15(26-19(22)17(11)18(14)25-3)9-13(21)10-4-6-12(20)16(8-10)24-2/h4-8,15,20H,9H2,1-3H3 INCHIAUX=RJRUWUYYTDHBGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108920 SCANS=6486 82.395393 16212.0 104.281059 11488.0 118.653488 8288.0 133.064896 8807.0 136.202606 10845.0 151.039139 38251.0 173.020432 66028.0 191.070023 178389.0 215.031311 35913.0 366.069031 87673.0 379.180756 13849.0 381.094391 38793020.0 396.625732 8957.0 399.104004 52375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108921 PEPMASS=364.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(3,4,5-trimethoxyphenyl)-1,3,4-trihydrobenzo[h]quinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(O)=Nc3c2ccc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H21NO4/c1-25-18-10-14(11-19(26-2)22(18)27-3)17-12-20(24)23-21-15-7-5-4-6-13(15)8-9-16(17)21/h4-11,17H,12H2,1-3H3,(H,23,24) INCHIAUX=GEZCJKIEQAXQPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108921 SCANS=6487 68.937798 3151.0 92.373367 3416.0 101.801361 3297.0 104.284821 4723.0 118.649391 3089.0 134.179504 3220.0 169.085052 11425.0 170.060135 25516.0 178.064621 91676.0 180.07843 7215.0 182.485519 3112.0 195.065979 5834.0 195.101395 6419.0 195.368286 3935.0 196.0755 7054070.0 196.786789 4467.0 219.09137 3197.0 364.152954 291696.0 364.212341 16133.0 384.687622 3211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108922 PEPMASS=386.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(3,4,5-trimethoxyphenyl)-1,3,4-trihydrobenzo[h]quinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(O)=Nc3c2ccc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H21NO4/c1-25-18-10-14(11-19(26-2)22(18)27-3)17-12-20(24)23-21-15-7-5-4-6-13(15)8-9-16(17)21/h4-11,17H,12H2,1-3H3,(H,23,24) INCHIAUX=GEZCJKIEQAXQPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108922 SCANS=6488 50.631119 2394.0 59.189732 2545.0 104.284149 3307.0 113.74398 2414.0 136.207642 3108.0 193.125458 2652.0 302.8479 2544.0 307.565674 2804.0 371.111145 3715.0 386.135773 2902064.0 404.145294 29079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108923 PEPMASS=408.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazol idinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2N=C(O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 INCHI=InChI=1S/C21H19N3O6/c1-12-3-5-14(6-4-12)22-18(25)10-24-20(26)15(23-21(24)27)7-13-8-16(28-2)19-17(9-13)29-11-30-19/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,27)/b15-7+ INCHIAUX=BHJYQXRYNDTLHD-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108923 SCANS=6489 68.99762 249113.0 84.008141 18253.0 92.385162 22116.0 97.003647 34037.0 106.065567 73584.0 108.021202 25619.0 110.011322 22363.0 118.029289 36714.0 118.661713 22076.0 121.02845 27681.0 122.036636 42102.0 122.124069 16324.0 123.019409 571988.0 124.015388 19256.0 126.005417 23594.0 131.036682 77931.0 132.021057 133928.0 134.036682 21064.0 136.015503 31448.0 137.023544 162891.0 146.023987 174189.0 146.037231 72742.0 147.032059 355384.0 147.04425 41322.0 148.015076 19173.0 148.039642 67038.0 149.047226 29820.0 151.038727 19990.0 159.031769 83182.0 159.044571 108747.0 160.015686 86206.0 160.039978 78512.0 161.023087 22556.0 161.047607 167814.0 161.071472 149186.0 162.031677 45119.0 162.055542 87266.0 174.016266 185008.0 174.03299 194086.0 174.056335 25004.0 175.026382 690804.0 175.039154 52343.0 176.035049 140769.0 186.057236 29472.0 187.013748 291919.0 188.034805 187390.0 188.058762 101872.0 189.028183 96394.0 189.04303 389738.0 189.066254 1899702.0 190.033127 34053.0 190.050674 629253.0 191.045517 27952.0 202.014801 41961.0 203.022217 612962.0 203.043777 47343.0 204.032166 26341.0 204.052948 76940.0 214.036987 157218.0 214.051926 134882.0 215.021866 92792.0 215.045578 24758.0 216.015854 64902.0 216.053696 95606.0 217.021851 454544.0 218.046371 553878.0 219.041595 73561.0 230.047791 211814.0 231.014984 24833.0 231.040176 679176.0 232.048218 1112044.0 233.055481 89127.0 242.032791 115892.0 243.040024 24186.0 244.049515 40381.0 245.019913 111249.0 245.055862 114087.0 246.027725 24606.0 246.063736 164924.0 247.071823 635449.0 248.04425 34453.0 257.02002 182335.0 258.04071 1625186.0 259.0354 121607.0 260.043488 399731.0 261.051361 386036.0 264.038055 868445.0 264.062225 18705.0 273.051453 437092.0 274.060974 41506.0 275.066742 2536348.0 278.053528 42724.0 285.016876 27084.0 286.02063 22936.0 292.033508 214508.0 292.081116 17378.0 301.046173 900836.0 308.103821 24105.0 320.10379 23005.0 321.085693 144795.0 322.094055 24786.0 325.116577 67970.0 335.090637 113891.0 336.09845 116867.0 337.105988 270116.0 348.096771 83194.0 349.107086 494227.0 350.085297 43083.0 363.083405 137273.0 364.093323 4355781.0 365.100861 3235485.0 375.089813 23206.0 377.102081 182768.0 377.150055 21032.0 378.110168 37607.0 379.117096 981696.0 380.07251 38820.0 380.12439 856659.0 392.088989 548124.0 392.140076 19325.0 393.096832 854519.0 407.111481 130105.0 408.119507 70554096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108924 PEPMASS=410.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazol idinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2N=C(O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 INCHI=InChI=1S/C21H19N3O6/c1-12-3-5-14(6-4-12)22-18(25)10-24-20(26)15(23-21(24)27)7-13-8-16(28-2)19-17(9-13)29-11-30-19/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,27)/b15-7+ INCHIAUX=BHJYQXRYNDTLHD-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108924 SCANS=6490 53.18774 8301.0 91.568283 9246.0 102.053726 11205.0 107.072456 12201.0 108.080627 702463.0 120.08078 115359.0 132.044144 113053.0 134.060028 12823.0 144.043915 18444.0 146.060104 14499.0 160.038437 75558.0 162.054901 79149.0 172.03952 40863.0 174.05481 86177.0 178.04953 215174.0 188.033813 916901.0 189.065094 140964.0 190.049149 278681.0 191.035828 22264.0 191.05838 92537.0 192.065231 47722.0 202.049911 138980.0 204.065262 199451.0 206.044525 337637.0 207.028854 12841.0 215.045883 14023.0 216.028671 3264503.0 217.060089 513310.0 218.045197 55132.0 219.049728 15958.0 220.059967 345808.0 230.045151 96674.0 231.015869 228927.0 231.07605 14323.0 232.060257 178404.0 234.038971 457814.0 236.054688 1530658.0 244.047073 44419.0 245.055145 806567.0 246.039047 6133486.0 247.069794 38884.0 257.054901 10222.0 260.042572 66215.0 263.066071 47451.0 264.049591 3187280.0 275.06543 12980399.0 293.075958 5616987.0 303.060242 7107557.0 316.092133 199134.0 335.123901 57323.0 392.061676 14602.0 392.122833 1294823.0 410.133545 11298897.0 418.757507 10586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108925 PEPMASS=432.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazol idinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2N=C(O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 INCHI=InChI=1S/C21H19N3O6/c1-12-3-5-14(6-4-12)22-18(25)10-24-20(26)15(23-21(24)27)7-13-8-16(28-2)19-17(9-13)29-11-30-19/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,27)/b15-7+ INCHIAUX=BHJYQXRYNDTLHD-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108925 SCANS=6491 51.752468 3366.0 66.728554 3929.0 82.380493 3623.0 92.357742 4342.0 100.313171 3286.0 101.477814 3411.0 213.12912 3872.0 220.588882 4100.0 246.03862 5382.0 275.063568 3819.0 392.127045 6934.0 417.093933 17259.0 431.109772 4845.0 432.115417 12182432.0 450.128998 14282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108926 PEPMASS=817.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazol idinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2N=C(O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 INCHI=InChI=1S/C21H19N3O6/c1-12-3-5-14(6-4-12)22-18(25)10-24-20(26)15(23-21(24)27)7-13-8-16(28-2)19-17(9-13)29-11-30-19/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,27)/b15-7+ INCHIAUX=BHJYQXRYNDTLHD-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108926 SCANS=6492 59.077209 3504.0 73.958214 4129.0 81.763222 3199.0 89.87233 3342.0 92.383667 5228.0 104.292587 4321.0 115.88166 3445.0 167.700653 3933.0 189.066727 14586.0 218.044159 5613.0 232.049103 5388.0 247.0728 6132.0 258.040161 16512.0 263.738464 3462.0 275.066132 32773.0 301.045929 8341.0 320.25708 3594.0 364.094177 31434.0 365.103516 35920.0 379.115448 15838.0 380.125183 6745.0 393.095032 12509.0 408.119446 983467.0 496.985901 4115.0 664.736206 3739.0 667.301758 4145.0 711.467651 4146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108927 PEPMASS=314.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Br)c1 INCHI=InChI=1S/C15H9BrO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=XQBJCRXLZYNHQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108927 SCANS=6493 58.446732 2699.0 73.962273 3175.0 78.918503 288161.0 81.599487 3094.0 89.870163 4073.0 92.385643 3558.0 100.346588 3383.0 104.293709 3393.0 112.985023 13256.0 137.273331 3122.0 178.947922 5001.0 197.392166 3111.0 203.59964 4065.0 208.417206 14364.0 235.03952 50642.0 239.033066 5111.0 255.029831 12864.0 268.037231 5903.0 270.976959 3588.0 283.111389 5586.0 286.96936 35264.0 294.981323 16350.0 298.022278 5700.0 313.505951 6282.0 314.965912 8777724.0 316.43512 4794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108928 PEPMASS=316.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Br)c1 INCHI=InChI=1S/C15H9BrO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=XQBJCRXLZYNHQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108928 SCANS=6494 57.901211 3318.0 73.983597 3102.0 83.463127 3229.0 85.439499 3747.0 89.097153 3172.0 104.284523 5523.0 156.10759 3748.0 160.825943 3768.0 182.072372 29060.0 194.07251 25685.0 210.067001 1430910.0 232.023682 59925.0 237.053848 20423.0 238.061722 4278604.0 260.054901 20123.0 260.990417 93002.0 288.982727 28609.0 289.08139 53782.0 315.528809 5961.0 316.979736 9147533.0 318.442383 4794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108929 PEPMASS=630.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Br)c1 INCHI=InChI=1S/C15H9BrO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=XQBJCRXLZYNHQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108929 SCANS=6495 94.20079 2727.0 100.96804 2760.0 112.985443 14216.0 154.973419 5525.0 222.960907 11986.0 290.948456 18859.0 314.965912 707217.0 320.914215 2906.0 358.934235 3305.0 359.478638 3250.0 426.925293 5641.0 494.910431 17320.0 528.194336 3146.0 562.892883 4559.0 742.882446 4091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108930 PEPMASS=387.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bufalin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O INCHI=InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18+,19+,20-,22+,23-,24-/m1/s1 INCHIAUX=QEEBRPGZBVVINN-ONGIWDLKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108930 SCANS=6496 55.054699 3756.0 64.45826 3764.0 65.423027 2849.0 67.054688 33687.0 69.070396 5465.0 79.054558 31699.0 80.395554 2950.0 81.070091 106563.0 81.141182 3370.0 82.411743 4452.0 83.085663 15831.0 83.231682 3141.0 86.907204 3190.0 91.054497 23030.0 92.394661 4536.0 93.069931 73639.0 95.079308 5418.0 95.085587 91334.0 97.028526 7382.0 97.10112 3890.0 97.680809 3060.0 98.715118 3179.0 105.069771 66033.0 107.048943 7366.0 107.085449 148965.0 109.101196 76019.0 117.069931 16755.0 119.085571 61171.0 121.064827 12112.0 121.101112 122427.0 123.043892 18991.0 123.080353 18504.0 123.116447 26682.0 129.069565 5043.0 131.085358 57238.0 133.064499 11870.0 133.101074 85890.0 135.044037 21416.0 135.080185 6889.0 135.11673 112772.0 137.059708 16063.0 137.095215 3621.0 143.08548 33597.0 145.101059 96116.0 147.080002 17791.0 147.116714 143694.0 149.05925 6326.0 149.095963 5085.0 149.132324 74472.0 151.075531 14327.0 155.085297 16406.0 157.101288 32498.0 159.116806 102752.0 161.096024 49371.0 161.132172 146615.0 163.111923 3814.0 163.148438 22919.0 165.090973 7949.0 167.070419 15080.0 169.101852 23718.0 171.080811 8072.0 171.116318 41000.0 173.096222 19687.0 173.132141 69086.0 175.075439 18004.0 175.111511 4502.0 175.148224 47185.0 177.091019 12071.0 179.070435 7570.0 179.10611 7385.0 181.100632 4463.0 183.116531 19561.0 185.095703 15376.0 185.131943 37472.0 187.075348 4999.0 187.111389 12699.0 187.14801 38569.0 189.090729 32017.0 189.127106 3501.0 189.163803 7969.0 191.106201 16255.0 193.120972 4371.0 195.116638 17958.0 197.096359 6562.0 197.131943 31339.0 199.111954 15813.0 199.147202 48708.0 201.091339 15010.0 201.127701 12479.0 201.16333 45156.0 203.10582 25195.0 203.142181 5274.0 203.17865 4413.0 209.132507 18030.0 211.14772 21673.0 213.127075 19769.0 213.162888 41236.0 215.106049 17567.0 215.142715 11890.0 215.179901 36456.0 217.122589 18889.0 217.161179 3580.0 217.193024 3801.0 219.138519 4744.0 221.132828 4569.0 223.111664 12484.0 223.147781 18459.0 225.127319 19291.0 225.162933 10570.0 227.10614 4826.0 227.142883 6240.0 227.178955 15459.0 229.121307 26003.0 229.193817 22699.0 231.138016 23845.0 234.028091 3464.0 235.148117 14282.0 237.125565 7467.0 237.164307 5384.0 239.179153 6050.0 241.122574 35103.0 241.156876 4504.0 241.194824 7236.0 243.137878 40039.0 245.153458 14647.0 249.163589 7997.0 251.142685 4351.0 251.178833 6682.0 253.194183 31078.0 255.13913 28175.0 255.210236 244406.0 256.217682 6873.0 257.15271 21655.0 257.226196 13934.0 259.169922 4369.0 263.179077 4515.0 265.192474 6327.0 267.211578 29842.0 269.153564 37000.0 271.166229 6773.0 273.220459 20385.0 277.193665 6166.0 279.20874 4238.0 281.154602 4552.0 283.168335 6378.0 285.222565 5003.0 289.194855 12546.0 291.176971 4702.0 291.210266 25754.0 295.169373 13541.0 295.239807 3937.0 305.190063 7125.0 305.224396 42997.0 307.242065 3879.0 309.182556 6968.0 309.220367 6635.0 315.21048 7627.0 323.235657 33781.0 333.220551 69317.0 339.229187 4725.0 341.248596 26285.0 351.231201 321241.0 369.163452 4562.0 369.241913 228631.0 387.25238 6211674.0 389.230652 5313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108931 PEPMASS=409.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bufalin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O INCHI=InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18+,19+,20-,22+,23-,24-/m1/s1 INCHIAUX=QEEBRPGZBVVINN-ONGIWDLKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108931 SCANS=6497 82.406067 3288.0 82.481773 2965.0 83.288689 3496.0 110.663277 3106.0 118.664291 2976.0 166.062775 3193.0 183.206757 3251.0 312.169617 3486.0 409.234467 7289249.0 427.24469 698569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108932 PEPMASS=431.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bufalin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O INCHI=InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18+,19+,20-,22+,23-,24-/m1/s1 INCHIAUX=QEEBRPGZBVVINN-ONGIWDLKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108932 SCANS=6498 51.896061 2299.0 58.641239 2332.0 65.09449 2362.0 65.817833 2297.0 69.170067 2177.0 74.378319 2218.0 82.416077 3091.0 82.623367 2288.0 83.544029 2158.0 216.933548 2422.0 231.29007 2326.0 235.785706 2310.0 294.885406 2793.0 431.240875 3371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108933 PEPMASS=421.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bufalin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O INCHI=InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18+,19+,20-,22+,23-,24-/m1/s1 INCHIAUX=QEEBRPGZBVVINN-ONGIWDLKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108933 SCANS=6499 52.6082 2725.0 56.595982 2145.0 57.31012 2524.0 65.516083 2348.0 102.647186 2241.0 104.30838 2360.0 105.232033 2247.0 118.680511 3229.0 148.957275 3303.0 158.019333 2581.0 158.531265 2745.0 181.700485 2274.0 210.029953 2316.0 213.54364 2820.0 271.677429 2671.0 308.294983 2761.0 374.675629 2659.0 421.216705 3969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108934 PEPMASS=384.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropur in-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O3S/c1-10-13(21-17(26-10)11-4-6-12(25-3)7-5-11)8-27-18-22-14-15(23(18)2)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=IKXCICPDRKELQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108934 SCANS=6500 84.98172 15331.0 84.986504 22629.0 92.100906 13536.0 92.38588 16691.0 102.864487 14958.0 118.200737 17031.0 134.059891 423474.0 134.070129 20724.0 137.045746 22481.0 142.045975 26171.0 149.046387 32653.0 150.053925 24920.0 151.062256 73784.0 161.047745 13884.0 163.061554 61948.0 168.020889 16680.0 174.052429 272496.0 181.017578 2566830.0 182.025253 57823.0 182.041641 54957.0 183.03331 97813.0 195.033325 14606429.0 202.086014 14871467.0 208.005417 31768.0 211.64798 23494.0 213.043442 91139.0 222.167252 50169.0 223.028061 85089096.0 223.893463 57803.0 236.059525 74616.0 344.061157 28421.0 364.065277 197451.0 366.010986 18329.0 366.063049 483092.0 384.070068 16350467.0 384.109039 1383396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108935 PEPMASS=406.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropur in-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O3S/c1-10-13(21-17(26-10)11-4-6-12(25-3)7-5-11)8-27-18-22-14-15(23(18)2)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=IKXCICPDRKELQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108935 SCANS=6501 73.965698 3623.0 92.391167 4870.0 95.50885 3120.0 100.268028 3225.0 134.059967 94931.0 136.596146 3566.0 173.042252 29289.0 202.086136 1847576.0 204.007385 228734.0 204.02916 7936.0 205.015289 1092646.0 245.009918 23439.0 389.463715 4018.0 391.07132 6590.0 406.054321 8317805.0 406.100006 3207515.0 408.177094 6451.0 802.178101 3753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108936 PEPMASS=382.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropur in-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O3S/c1-10-13(21-17(26-10)11-4-6-12(25-3)7-5-11)8-27-18-22-14-15(23(18)2)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=IKXCICPDRKELQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108936 SCANS=6502 57.975121 89670.0 66.765862 7560.0 69.057449 7017.0 73.979027 7389.0 79.029716 28522.0 82.428078 8375.0 92.411148 8574.0 106.041443 8269.0 122.035789 32571.0 134.022888 11385.0 135.142395 8383.0 137.004181 8385.0 137.046494 37394.0 138.012909 32782.0 141.567886 7430.0 147.030624 8905.0 149.046677 2454756.0 152.028564 378662.0 152.042389 12970.0 160.037903 10681.0 161.045761 7844.0 162.05394 10975.0 164.057526 302414.0 165.041626 354871.0 176.998734 79091.0 179.002701 60976.0 180.010941 6631015.0 181.018723 6843284.0 185.032806 46611.0 190.036499 30346.0 191.015396 11946.0 191.992981 84139.0 193.0186 497401.0 195.034348 3213671.0 196.985519 8491.0 199.02475 692468.0 204.009521 419969.0 204.052826 46229.0 209.134399 14043.0 211.998688 154389.0 216.994019 67468.0 221.01358 1764001.0 232.004669 3100717.0 238.734238 7245.0 308.076416 4696685.0 311.055237 64139.0 324.052795 86930.0 339.052643 159752.0 348.070282 44774.0 382.059021 25028868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108937 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2,3-dihydroxy-4-methoxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1O INCHI=InChI=1S/C9H10O4/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-4,11-12H,1-2H3 INCHIAUX=VCONERRCKOKCHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108937 SCANS=6503 55.782211 2288.0 56.94276 33015.0 72.937531 419409.0 73.944656 2545.0 74.952972 2902.0 80.482368 3159.0 88.932259 33855.0 89.939957 28510.0 90.947899 169393.0 92.368347 3477.0 95.049217 6503.0 97.968681 6652.0 99.749298 2666.0 99.948334 26245.0 100.93264 3865.0 102.947746 6007.0 106.942619 35434.0 107.950218 26335.0 108.958344 28139.0 109.028473 19280.0 112.955978 13203.0 113.963753 553544.0 115.943443 3335.0 117.958557 10990.0 118.943024 11329.0 118.967163 3956.0 123.043571 20924.0 123.080193 3806.0 124.952904 13297.0 125.96122 27803.0 126.031029 13820.0 129.958572 3687.0 130.966537 55824.0 131.974289 207639.0 136.196823 3441.0 141.054626 506158.0 141.958679 362575.0 147.969101 5272.0 148.531616 2961.0 148.976868 90559.0 150.031036 37516.0 150.955978 15233.0 151.038559 15261.0 154.989822 39439.0 155.069489 6118.0 155.974625 14152.0 156.098114 2656.0 159.969131 333958.0 165.054657 195067.0 165.089859 3447.0 168.04068 3042.0 171.993011 10636.0 177.955948 3356.0 177.980103 5085.0 182.424591 3608.0 182.985199 68221.0 183.065201 3221250.0 266.936615 3035.0 279.507904 2918.0 284.460571 3510.0 324.066284 3167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108938 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-acetyl-2,3-dihydroxy-4-methoxybenzene CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1O INCHI=InChI=1S/C9H10O4/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-4,11-12H,1-2H3 INCHIAUX=VCONERRCKOKCHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108938 SCANS=6504 59.721901 2066.0 68.99543 19280.0 82.405724 3022.0 86.986389 3935.0 92.91996 9355.0 92.993729 44596.0 112.985703 93597.0 117.505379 2214.0 136.222778 2616.0 136.909882 14822.0 136.983704 285917.0 166.027237 746949.0 180.840195 2370.0 180.973175 84334.0 180.989502 382021.0 181.050659 389451.0 210.636902 2414.0 251.404312 2616.0 374.289703 2143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108939 PEPMASS=205.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2,3-dihydroxy-4-methoxybenzene CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1O INCHI=InChI=1S/C9H10O4/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-4,11-12H,1-2H3 INCHIAUX=VCONERRCKOKCHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108939 SCANS=6505 55.934952 2627.0 113.963463 3482.0 128.981155 2170.0 149.023499 15142.0 153.090836 2208.0 154.992218 2058.0 163.939865 2734.0 181.987991 9190.0 187.049805 4096.0 199.999161 30778.0 205.046097 36864.0 205.061539 31312.0 206.06398 8441.0 218.00853 3541.0 220.607285 2491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108940 PEPMASS=478.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C23H28BrNO5/c1-11(2)30-22(28)18-12(3)25-15-9-23(4,5)10-16(26)20(15)19(18)13-7-14(24)21(27)17(8-13)29-6/h7-8,11,19,25,27H,9-10H2,1-6H3 INCHIAUX=PAJOMZBUVDHRHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108940 SCANS=6506 60.723541 4262.0 82.395149 3904.0 136.20137 4204.0 175.10083 5220.0 178.049622 50923.0 189.115799 17474.0 216.10173 15326.0 234.112183 7042949.0 274.973083 4397.0 276.159058 8892869.0 338.137177 15482.0 386.037201 5146.0 403.040802 19839.0 418.063904 238501.0 436.055481 7063.0 478.12146 930197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108941 PEPMASS=476.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C23H28BrNO5/c1-11(2)30-22(28)18-12(3)25-15-9-23(4,5)10-16(26)20(15)19(18)13-7-14(24)21(27)17(8-13)29-6/h7-8,11,19,25,27H,9-10H2,1-6H3 INCHIAUX=PAJOMZBUVDHRHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108941 SCANS=6507 61.760769 3219.0 65.536407 4139.0 78.918716 1644164.0 79.128326 3505.0 92.38237 3849.0 92.644859 3641.0 105.253517 3530.0 131.902466 3496.0 136.209686 3335.0 162.056702 5207.0 170.097763 8632.0 180.103424 5999.0 185.932175 1870873.0 188.107941 102354.0 190.087692 4953.0 200.955658 498367.0 209.828217 3789.0 213.079636 6407.0 214.087585 8699.0 216.066406 41276.0 230.155273 6202.0 230.787567 3750.0 231.090378 29685.0 232.097595 46208.0 247.938568 3765.0 256.134949 4469.0 258.111694 5172.0 266.118958 3472.0 274.144958 529279.0 294.11438 7871.0 321.101776 16861.0 374.035767 4252.0 386.003113 22705.0 401.028107 4306.0 416.05069 41663.0 434.059113 4437.0 461.085449 5424.0 461.637939 4114.0 476.10788 6943506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108942 PEPMASS=500.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C23H28BrNO5/c1-11(2)30-22(28)18-12(3)25-15-9-23(4,5)10-16(26)20(15)19(18)13-7-14(24)21(27)17(8-13)29-6/h7-8,11,19,25,27H,9-10H2,1-6H3 INCHIAUX=PAJOMZBUVDHRHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108942 SCANS=6508 80.963707 3012.0 87.909157 3396.0 104.275681 4863.0 114.19722 3061.0 122.386009 3320.0 167.589508 3042.0 169.948486 3005.0 175.032059 2852.0 201.083435 3118.0 212.103989 43305.0 230.114746 13864.0 256.093964 96251.0 458.056488 142448.0 499.089539 4484.0 500.10379 7168837.0 518.112183 42838.0 522.183289 3611.0 541.130432 272036.0 542.126038 4242.0 560.166077 6397.0 605.99585 3939.0 624.944763 3881.0 748.98761 3532.0 941.691162 4031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108943 PEPMASS=522.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C23H28BrNO5/c1-11(2)30-22(28)18-12(3)25-15-9-23(4,5)10-16(26)20(15)19(18)13-7-14(24)21(27)17(8-13)29-6/h7-8,11,19,25,27H,9-10H2,1-6H3 INCHIAUX=PAJOMZBUVDHRHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108943 SCANS=6509 78.918617 27017.0 81.603973 2826.0 104.290703 3095.0 112.985519 11683.0 151.448669 2615.0 180.997055 2270.0 185.931808 47498.0 200.957077 4875.0 225.141495 3263.0 248.961639 3366.0 249.964874 5609.0 258.460205 2550.0 274.145111 31674.0 384.93219 2684.0 385.938873 4013.0 408.086121 2542.0 459.303284 3205.0 476.107788 320423.0 929.366821 2803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108944 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ETHYL GALLATE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108944 SCANS=6510 54.02137 4831.0 58.044621 4416.0 59.113361 4341.0 65.003014 26168.0 67.018547 16925.0 68.997993 10053.0 71.013634 25701.0 72.992668 21275.0 73.952019 6604.0 83.013687 31013.0 87.008492 15723.0 88.303513 4326.0 92.176422 4570.0 95.013924 7848.0 96.993538 5654.0 99.008858 5795.0 110.000893 21643.0 111.00882 200460.0 118.649399 5882.0 123.008453 10638.0 124.015694 97826.0 125.024422 1490611.0 127.003754 78243.0 136.988037 144097.0 136.998688 6701.0 139.003586 198830.0 140.011566 357153.0 151.003571 27313.0 152.00943 6673.0 154.998886 22140.0 157.967728 7907.0 168.006516 1000330.0 169.014313 4375167.0 181.012421 4805.0 196.326584 19635.0 197.045578 18283292.0 197.767654 11286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108945 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ETHYL GALLATE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108945 SCANS=6511 56.96521 58547.0 56.968208 2969.0 60.76926 3070.0 61.011021 6968.0 63.998131 10782.0 69.033913 6487.0 74.096703 89516.0 74.975471 2749.0 79.021446 514025.0 81.033684 25982.0 81.070023 11731.0 84.959641 14345.0 84.996193 4544.0 86.003563 4870.0 89.037086 3034.0 91.054321 21223.0 92.366737 3611.0 96.02063 43646.0 97.028137 3157.0 100.07576 28715.0 103.006401 17796.0 104.271271 3771.0 106.992172 9876.0 107.012459 38014.0 109.028343 320657.0 109.064377 37689.0 119.049011 22298.0 121.017349 6520.0 125.002411 14609.0 125.023216 89091.0 127.038857 1809797.0 130.000168 3176.0 131.008972 13615.0 134.358261 2812.0 134.978546 212444.0 135.006912 10718.0 137.034714 12343.0 137.059708 110493.0 137.935135 3129.0 139.006287 12634.0 139.039413 6873.0 140.014008 51662.0 143.998535 56236.0 145.024902 5131.0 151.52243 3780.0 152.988968 200442.0 153.003738 201281.0 153.018051 1237038.0 153.505356 12576.0 154.021225 19028.0 155.070175 18494.0 158.002411 17270.0 158.015213 5302.0 159.00676 35718.0 162.008835 101494.0 162.972961 4423.0 163.009903 12087.0 163.038406 10189.0 164.510941 5624.0 167.018784 11616.0 171.02861 1154039.0 173.516449 4905.0 174.983963 5123.0 175.983963 15687.0 176.006744 13579.0 176.024521 73309.0 180.983078 12158.0 181.020416 141122.0 181.048584 53873.0 182.023132 4021.0 182.996338 16776.0 185.029663 16681.0 187.532547 3866.0 193.016556 5787.0 199.000931 15720.0 199.02919 22342.0 199.059799 175248.0 199.093521 16440.0 199.132111 3281.0 199.180084 59836.0 201.006607 71054.0 202.008362 3018.0 208.975082 25337.0 211.027588 18831.0 215.022812 9799.0 219.01741 18408.0 220.900787 2805.0 226.985703 52364.0 229.037888 65191.0 230.040878 2754.0 233.033676 3497.0 243.015945 5228.0 244.996109 59474.0 247.048721 25137.0 263.007202 31296.0 273.027679 40389.0 286.990051 25642.0 289.023407 2793.0 291.038269 22628.0 304.959625 6026.0 304.999573 173247.0 306.00351 11317.0 323.009644 41156.0 328.014679 6286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108946 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ETHYL GALLATE CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108946 SCANS=6512 59.284969 2266.0 59.780769 2360.0 64.276497 2086.0 77.110909 2238.0 92.369057 2773.0 96.359756 2154.0 146.938766 5279.0 157.958923 2594.0 169.014267 10950.0 174.955826 3130.0 190.928833 18971.0 197.045593 294729.0 211.891495 3844.0 231.051453 2617.0 253.00322 12868.0 258.912537 11263.0 280.998016 137475.0 326.900085 11808.0 327.002899 10576.0 348.98526 61756.0 394.968384 10771.0 444.736115 2648.0 794.425293 2856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108947 PEPMASS=339.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST057234 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9- INCHIAUX=DBMJZOMNXBSRED-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108947 SCANS=6513 50.928848 4509.0 57.070419 7050.0 67.054558 31957.0 69.070183 82165.0 75.026459 9424.0 75.833313 4107.0 76.733429 4211.0 79.054543 24582.0 81.070084 778323.0 83.049492 9384.0 88.106117 4012.0 91.054237 8065.0 93.036377 5754.0 93.070236 6153.0 95.085487 193539.0 109.101128 6628.0 117.20063 4454.0 119.04937 9431.0 130.001755 4608.0 131.049011 80788.0 137.132401 126808.0 145.527878 4585.0 147.043869 239611.0 159.043823 233777.0 174.030518 6955.0 175.038666 68568.0 191.034653 7519.0 202.025208 7112.0 203.033691 12258238.0 215.034378 58716.0 229.049698 25979.0 238.996155 4568.0 248.005005 24224.0 250.506104 6519.0 255.099106 5711.0 257.08078 4439.0 259.5112 19486.0 283.095673 8606.0 311.163757 6350.0 339.158478 364938.0 339.271179 95515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108948 PEPMASS=361.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST057234 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9- INCHIAUX=DBMJZOMNXBSRED-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108948 SCANS=6514 54.780289 2606.0 60.53508 2557.0 63.39838 2291.0 80.130089 2534.0 129.017532 2734.0 135.624252 2246.0 144.380371 2773.0 170.616211 2239.0 197.254013 2555.0 209.363892 5789.0 224.007889 65913.0 225.015549 125359.0 266.041321 4036.0 361.140503 403965.0 361.271637 9656.0 379.150696 9911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108949 PEPMASS=337.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST057234 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9- INCHIAUX=DBMJZOMNXBSRED-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108949 SCANS=6515 50.466331 2552.0 59.93919 3118.0 64.992706 2610.0 76.897797 2781.0 77.488022 2447.0 79.675369 2572.0 82.397438 3730.0 99.083832 2892.0 136.199844 2489.0 177.532425 2649.0 189.01976 41880.0 200.881104 15765.0 201.019577 93260.0 209.06163 10794.0 210.068832 79476.0 211.041016 4616.0 214.026581 3278.0 216.006439 5190.0 223.076614 76278.0 225.055939 13051.0 226.063431 14774.0 227.034668 18999.0 239.071594 17093.0 240.079529 10641.0 253.050781 64672.0 254.058548 149320.0 255.065811 18330.0 267.066437 132163.0 268.074188 46359.0 268.868286 15292.0 337.144836 2332538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108950 PEPMASS=208.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=SIEIOUWSTGWJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108950 SCANS=6516 51.529289 2300.0 52.241089 2520.0 58.22707 2623.0 58.348259 2760.0 73.58149 2698.0 78.390182 2548.0 79.018791 4209.0 83.958138 2777.0 85.92981 3092.0 87.925179 218372.0 92.027107 4808.0 92.397461 2474.0 93.034523 72603.0 95.014122 18802.0 103.920227 374501.0 104.305687 2667.0 104.928078 33894.0 105.935707 32724.0 107.050377 3904.0 108.021683 15805.0 118.943451 10942.0 119.915207 27245.0 120.045731 5441.0 123.008636 3759.0 123.94632 90656.0 125.872643 3025.0 127.870277 5275.0 146.023575 3222.0 148.040268 100101.0 149.048035 170774.0 151.039474 19535.0 157.863113 26259.0 159.859528 36838.0 162.055664 26316.0 162.839005 14107.0 162.933228 11868.0 163.847137 27259.0 163.94249 4574.0 164.071686 1936695.0 175.02681 13127.0 179.936066 121646.0 190.051376 9635.0 194.045792 11456.0 208.061478 2918846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108951 PEPMASS=210.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=SIEIOUWSTGWJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108951 SCANS=6517 53.039001 4597.0 57.417858 2488.0 59.547131 2647.0 65.343384 3034.0 68.0261 3970.0 68.457703 2821.0 77.038513 3295.0 92.025749 14901.0 104.30233 3189.0 125.059517 14786.0 134.638428 6044.0 135.043884 6547500.0 135.451645 6607.0 186.927216 4111.0 186.964828 2739.0 208.70903 3507.0 210.074783 10943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108952 PEPMASS=232.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=SIEIOUWSTGWJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108952 SCANS=6518 51.589668 2097.0 69.450706 1997.0 79.951698 2883.0 90.89537 2264.0 92.39711 3613.0 104.307159 2647.0 124.932602 1802.0 135.044144 10094.0 174.127823 2701.0 208.954559 2885.0 213.967712 9449.0 232.057541 409850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108953 PEPMASS=417.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]acetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=SIEIOUWSTGWJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108953 SCANS=6519 74.365646 2508.0 92.397903 3098.0 93.034142 2838.0 117.928352 4175.0 149.048248 4274.0 163.022842 2498.0 164.071579 86269.0 208.061569 796534.0 208.677979 10570.0 302.981873 2898.0 350.715515 2680.0 387.950226 2687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108954 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-10(2)11(6-9)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JICVQXRGWUXWMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108954 SCANS=6520 56.168758 17440.0 82.412666 19165.0 84.98674 17816.0 107.085342 92862.0 117.069641 46778.0 119.085693 36999.0 130.065475 29755.0 132.080093 24252.0 134.096283 775194.0 137.045166 25029.0 144.081085 203830.0 145.088623 721101.0 147.068176 163444.0 149.04567 77776.0 150.053925 78588.0 151.061752 239121.0 160.07576 108711.0 162.053986 25327.0 162.091141 272043.0 163.061142 79760.0 168.021255 34201.0 176.053207 23858.0 181.017609 2866416.0 183.033752 45941.0 195.033401 14950662.0 208.005157 67101.0 213.044052 138946.0 223.028214 80731864.0 223.900238 31237.0 236.059753 94054.0 311.082703 44385.0 326.105865 735729.0 344.116974 8363225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108955 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-10(2)11(6-9)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JICVQXRGWUXWMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108955 SCANS=6521 57.974899 116240.0 60.86026 11522.0 65.013924 19381.0 65.830528 9730.0 65.997993 16870.0 69.907654 11810.0 77.712753 9806.0 79.029701 236831.0 80.129761 10186.0 100.057671 12920.0 101.247711 12128.0 106.040733 71931.0 108.105392 10641.0 114.702843 11212.0 122.035156 22959.0 124.050453 10671.0 134.022919 115206.0 138.012741 25368.0 145.07663 52668.0 147.030914 19252.0 148.917709 16141.0 149.046448 12586765.0 149.168396 12576.0 152.02832 338981.0 158.060638 2184624.0 162.054108 26295.0 164.05719 20764.0 165.041321 790307.0 179.002686 216134.0 179.841232 15758.0 180.010757 14135524.0 180.174179 16306.0 181.018555 7339875.0 192.048447 1656004.0 193.018463 672473.0 193.033859 20128.0 195.034103 2896502.0 208.374634 43276.0 221.013519 3194424.0 268.120056 2677727.0 271.101898 42127.0 284.09903 15158.0 299.096558 361542.0 308.115234 56222.0 341.655579 21934.0 342.102783 23264108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108956 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-10(2)11(6-9)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JICVQXRGWUXWMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108956 SCANS=6522 51.905579 2783.0 54.606659 3338.0 96.241379 3685.0 107.268143 3477.0 108.039726 3555.0 134.150833 3600.0 145.112366 3839.0 170.0578 4512.0 173.04306 58888.0 202.998291 4313.0 204.007339 312253.0 205.015961 23006.0 211.325943 4849.0 213.038803 19053.0 216.044403 14987.0 217.014694 42386.0 245.009857 187336.0 245.038681 6934.0 312.856903 4545.0 366.09906 16331727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108957 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-10(2)11(6-9)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JICVQXRGWUXWMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108957 SCANS=6523 52.48621 2709.0 58.681999 3122.0 80.760658 3487.0 80.892319 3218.0 82.419739 3999.0 83.374107 2765.0 133.273865 2723.0 149.046844 54135.0 158.061386 6191.0 180.01123 76046.0 181.018753 29453.0 184.039993 3587.0 192.047729 3610.0 195.034958 11525.0 221.014114 6120.0 254.757736 2815.0 268.120056 6849.0 342.102844 325941.0 419.131866 2904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108958 PEPMASS=259.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Biotin methyl ester CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,10-/m0/s1 INCHIAUX=BHEWJAXNLVWPSC-NRPADANISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108958 SCANS=6524 55.055031 8384.0 58.06575 4219.0 58.995838 5043.0 60.524639 3878.0 60.57502 7284.0 60.577999 5605.0 61.011299 4674.0 61.040081 90355.0 61.323811 3766.0 67.054909 27108.0 69.070717 6481.0 71.049637 4434.0 73.06514 4462.0 76.021988 43010.0 79.054802 23975.0 81.070419 24465.0 82.029343 14675.0 83.049553 19410.0 85.010719 37222.0 86.006462 4857.0 86.629753 4069.0 91.054611 17410.0 92.354927 4427.0 95.085983 17441.0 97.010803 54160.0 97.039627 428042.0 97.065193 5435.0 98.096626 18751.0 99.027023 5956.0 99.055153 5846.0 100.021873 18182.0 100.075447 4476.0 101.004883 4477.0 101.041527 5534.0 102.001152 8215.0 105.06987 103423.0 107.085587 24214.0 108.080833 42962.0 109.06498 8228.0 111.026329 34205.0 112.021347 6235.0 113.04174 40771.0 115.057793 39436.0 115.075981 5784.0 120.081078 6921.0 121.06472 71992.0 122.096764 16050.0 123.026207 261972.0 123.036293 8583.0 125.031662 7251.0 125.041718 84016.0 131.027374 18429.0 132.081345 8328.0 133.065018 51401.0 133.088821 7623.0 134.060104 5726.0 137.043365 5014.0 138.000183 5896.0 138.037384 9034.0 138.091995 6228.0 139.05751 209016.0 141.012146 8690.0 143.027527 68629.0 143.052078 6260.0 148.075943 7796.0 149.041779 76676.0 150.091751 65426.0 151.086243 47935.0 153.10199 18409.0 154.06691 4778.0 155.027573 8474.0 156.048248 9688.0 156.08342 32251.0 163.086533 18777.0 164.053177 17400.0 165.090561 22043.0 165.102509 22741.0 166.068451 444388.0 167.052399 518917.0 180.983383 5682.0 181.095779 13539.0 182.062988 65587.0 182.116745 5282.0 183.057678 5363.0 184.04129 7952.0 184.079056 327401.0 185.074554 39015.0 192.047531 135864.0 193.096252 39436.0 199.089935 395459.0 209.074234 508935.0 210.057251 44099.0 215.88942 4807.0 226.200424 9124.0 227.084686 18276032.0 227.975418 9420.0 235.951553 20233.0 235.987366 8549.0 245.095673 125241.0 259.110779 10351046.0 260.195007 5639.0 262.822998 5244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108959 PEPMASS=281.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Biotin methyl ester CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,10-/m0/s1 INCHIAUX=BHEWJAXNLVWPSC-NRPADANISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108959 SCANS=6525 59.518318 3041.0 59.90897 3021.0 63.24197 2733.0 64.61129 2701.0 68.545433 2728.0 82.383003 2960.0 93.331459 3259.0 104.261902 3659.0 110.443703 2841.0 234.951752 64096.0 257.938568 5118.0 257.967194 104449.0 279.844818 4076.0 279.877228 12693.0 281.092712 8251791.0 282.319214 10727.0 299.060516 11683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108960 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tectochrysin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 INCHIAUX=IRZVHDLBAYNPCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108960 SCANS=6526 70.533249 2795.0 80.559967 3055.0 82.389641 3919.0 92.366852 4101.0 110.800941 3273.0 121.100807 3236.0 129.033005 6382.0 136.201553 2801.0 167.033371 28533.0 185.042252 3135.0 209.059555 16750.0 226.061768 71683.0 251.199738 4371.0 254.056793 157335.0 268.073853 7163.0 269.080414 10788732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108961 PEPMASS=327.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tectochrysin CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 INCHIAUX=IRZVHDLBAYNPCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108961 SCANS=6527 65.705727 2542.0 73.960243 2940.0 91.763367 2468.0 102.948097 3973.0 133.320435 2385.0 146.938324 20254.0 190.928986 18317.0 254.022156 15154.0 258.909271 10227.0 266.994232 2515.0 269.045471 56721.0 283.06076 16749.0 297.040283 556547.0 311.056335 14866.0 312.063782 306855.0 320.256012 2682.0 327.087372 1239381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108962 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tectochrysin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 INCHIAUX=IRZVHDLBAYNPCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108962 SCANS=6528 52.7202 2185.0 66.746773 2220.0 82.40313 2502.0 92.381981 2329.0 104.290771 3407.0 111.009117 2460.0 157.249298 2339.0 157.976624 2609.0 162.263672 2363.0 182.045593 2405.0 223.040039 38479.0 224.047714 11984.0 252.042847 394958.0 267.066345 766002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108963 PEPMASS=321.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-on e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C16H10Cl2O3/c17-12-4-1-10(7-13(12)18)2-5-14(19)11-3-6-15-16(8-11)21-9-20-15/h1-8H,9H2/b5-2+ INCHIAUX=KSMNIYKXKSRXHJ-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108963 SCANS=6529 62.285259 3913.0 72.858093 3076.0 73.949432 4961.0 82.395157 4793.0 111.036926 3584.0 117.033386 8630.0 135.0 5244.0 136.007401 137918.0 145.02858 19303.0 147.044052 14183.0 149.0233 193178.0 157.969147 4688.0 162.601669 3675.0 165.069336 7081.0 170.976318 1542906.0 172.813309 3908.0 175.038696 28159.0 198.247208 13540.0 198.971207 8630495.0 199.698746 14747.0 200.037979 22630.0 208.211868 17328.0 212.000854 13880.0 221.057877 5441.0 228.033951 29132.0 235.007965 22046.0 255.021576 7379.0 256.028412 43970.0 263.001923 128698.0 272.985382 7234.0 290.99704 332122.0 293.012115 7186.0 302.996887 18807.0 319.521942 4566.0 321.007568 8765907.0 321.23822 110871.0 322.50116 8211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108964 PEPMASS=416.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(4-methyl-1-oxo(2-hydrophthalazin-2-yl))phenyl]carb oxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)c4ccccc4c3=O)cc2)cc1OC INCHI=InChI=1S/C24H21N3O4/c1-15-19-6-4-5-7-20(19)24(29)27(26-15)18-11-9-17(10-12-18)25-23(28)16-8-13-21(30-2)22(14-16)31-3/h4-14H,1-3H3,(H,25,28) INCHIAUX=CGDWTQJAKSBXSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108964 SCANS=6530 53.039139 3681.0 60.531952 3738.0 70.103783 3329.0 79.054443 18438.0 85.742981 3430.0 104.273659 4077.0 104.280922 3914.0 107.049141 36844.0 109.028389 15975.0 109.064758 7266.0 122.036163 14136.0 124.051941 340147.0 126.03054 14452.0 130.065018 5326.0 133.039932 7071.0 139.075394 177083.0 145.699478 4269.0 146.060349 58929.0 151.039001 96743.0 155.070297 29417.0 163.039017 18568.0 165.054642 3272428.0 179.371246 3775.0 233.067657 3498.0 234.102158 73070.0 236.048386 18652.0 250.097244 255414.0 251.105972 15692.0 261.065674 25930.0 278.092133 644411.0 300.218628 3252.0 375.094543 6571.0 384.13559 6145.0 398.150818 13203.0 400.128387 7588.0 401.136353 21491.0 413.965363 4006.0 416.160004 7429985.0 418.364746 4818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108965 PEPMASS=438.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(4-methyl-1-oxo(2-hydrophthalazin-2-yl))phenyl]carb oxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)c4ccccc4c3=O)cc2)cc1OC INCHI=InChI=1S/C24H21N3O4/c1-15-19-6-4-5-7-20(19)24(29)27(26-15)18-11-9-17(10-12-18)25-23(28)16-8-13-21(30-2)22(14-16)31-3/h4-14H,1-3H3,(H,25,28) INCHIAUX=CGDWTQJAKSBXSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108965 SCANS=6531 55.962601 3214.0 65.670982 2831.0 104.277611 3425.0 208.544724 9679.0 208.564102 3729.0 346.27298 3392.0 377.66394 2869.0 384.435699 2934.0 395.610382 3143.0 422.112885 6210.0 423.118408 13141.0 438.141998 5640348.0 452.755463 3192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108966 PEPMASS=414.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(4-methyl-1-oxo(2-hydrophthalazin-2-yl))phenyl]carb oxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)c4ccccc4c3=O)cc2)cc1OC INCHI=InChI=1S/C24H21N3O4/c1-15-19-6-4-5-7-20(19)24(29)27(26-15)18-11-9-17(10-12-18)25-23(28)16-8-13-21(30-2)22(14-16)31-3/h4-14H,1-3H3,(H,25,28) INCHIAUX=CGDWTQJAKSBXSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108966 SCANS=6532 59.293499 2272.0 64.015167 2549.0 66.90406 2451.0 73.953323 2541.0 78.663963 2583.0 82.401558 2578.0 104.038094 43408.0 105.022141 11261.0 107.013817 5586.0 123.008957 11377.0 144.045273 40865.0 209.760239 4520.0 209.92688 5937.0 239.047592 3096.0 253.062485 13695.0 254.070129 14150.0 262.062561 14742.0 269.093323 25454.0 281.733887 2890.0 297.089294 10906.0 327.266937 2638.0 368.102997 3010.0 370.120544 4986.0 383.090729 14627.0 384.099518 97104.0 398.115753 49659.0 399.122711 40857.0 414.146301 803300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108967 PEPMASS=460.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(4-methyl-1-oxo(2-hydrophthalazin-2-yl))phenyl]carb oxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)c4ccccc4c3=O)cc2)cc1OC INCHI=InChI=1S/C24H21N3O4/c1-15-19-6-4-5-7-20(19)24(29)27(26-15)18-11-9-17(10-12-18)25-23(28)16-8-13-21(30-2)22(14-16)31-3/h4-14H,1-3H3,(H,25,28) INCHIAUX=CGDWTQJAKSBXSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108967 SCANS=6533 73.952293 3145.0 78.602798 2457.0 92.168404 2877.0 92.376518 2846.0 104.280869 3077.0 118.651489 2497.0 140.173935 2469.0 217.531738 2751.0 272.729858 2874.0 357.293976 2665.0 414.143707 23843.0 421.779633 2523.0 464.474548 2389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108968 PEPMASS=301.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NORDIHYDROGUAIARETIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 INCHIAUX=HCZKYJDFEPMADG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108968 SCANS=6534 52.243439 2803.0 73.964127 3323.0 93.0345 2871.0 104.300163 3120.0 108.021873 122786.0 109.020943 3823.0 109.02964 159917.0 121.029083 15000.0 122.037453 337413.0 123.03611 5974.0 123.045357 133524.0 124.016617 95706.0 135.044891 3516.0 136.016647 18712.0 137.02449 185167.0 145.418472 3608.0 149.060684 12272.0 151.075714 4020.0 153.019257 14742.0 154.027237 214698.0 164.927322 40091.0 174.955399 3311.0 177.091995 29424.0 191.106873 3430.0 209.829315 7025.0 232.924103 34658.0 254.907043 19978.0 273.150146 97916.0 276.801819 3253.0 283.134216 13363.0 299.78067 4300.0 301.144867 10221842.0 302.148071 4942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108969 PEPMASS=603.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NORDIHYDROGUAIARETIC ACID CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 INCHIAUX=HCZKYJDFEPMADG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108969 SCANS=6535 50.582489 2314.0 50.668221 2865.0 50.682709 2522.0 72.004967 2867.0 73.964577 3498.0 84.936096 2595.0 127.712677 3174.0 136.225449 3025.0 148.969818 3071.0 150.869431 2611.0 202.794647 3031.0 210.065216 7884.0 210.085602 4266.0 240.064362 3017.0 301.144684 414128.0 349.66864 2979.0 487.174744 2986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108970 PEPMASS=314.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Br)cc1 INCHI=InChI=1S/C15H9BrO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QMKNKUCTQSRDGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108970 SCANS=6536 73.965958 2662.0 78.918602 114553.0 104.303307 2918.0 112.985252 14180.0 118.67189 2737.0 140.637955 2742.0 178.947205 3214.0 183.092499 2667.0 185.421951 3466.0 209.864716 6406.0 235.039627 3306.0 242.249344 2643.0 283.110138 17217.0 286.97049 28321.0 294.979889 13239.0 314.575958 3298.0 314.965942 3808773.0 315.13266 50401.0 501.877197 3270.0 502.395294 2729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108971 PEPMASS=316.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Br)cc1 INCHI=InChI=1S/C15H9BrO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QMKNKUCTQSRDGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108971 SCANS=6537 60.53727 2769.0 65.150414 2982.0 111.026627 2790.0 153.408264 3086.0 182.071854 5580.0 194.071991 3615.0 210.067154 712781.0 216.39064 3090.0 237.054016 14153.0 238.06192 2396075.0 260.990265 43902.0 288.982941 16484.0 315.522308 3258.0 316.980011 5422239.0 318.447968 4799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108972 PEPMASS=630.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Br)cc1 INCHI=InChI=1S/C15H9BrO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QMKNKUCTQSRDGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108972 SCANS=6538 99.839394 2732.0 104.296387 3759.0 112.985382 19894.0 154.995682 3250.0 161.605988 2848.0 172.066895 3036.0 180.972885 4811.0 185.266129 3523.0 185.419174 3686.0 222.960464 6395.0 260.02417 2822.0 290.949615 15640.0 313.126831 2906.0 314.966095 769235.0 358.934265 7210.0 387.546234 2962.0 426.924255 13929.0 430.542725 3436.0 489.71814 3272.0 494.908264 16221.0 528.89325 3622.0 562.902832 5301.0 1079.784668 3489.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108973 PEPMASS=431.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)amino]-3-indol-3-ylpropano ate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H22N2O6S/c1-2-27-21(24)18(11-14-13-22-17-6-4-3-5-16(14)17)23-30(25,26)15-7-8-19-20(12-15)29-10-9-28-19/h3-8,12-13,18,22-23H,2,9-11H2,1H3 INCHIAUX=PFSOVYWTHGNVBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108973 SCANS=6539 55.054501 4695.0 59.14381 3283.0 66.74041 4343.0 68.997437 22979.0 69.033882 17059.0 70.473701 3327.0 92.373947 4012.0 95.013107 4615.0 107.012848 9237.0 113.023514 5789.0 117.069443 6510.0 118.065269 50449.0 130.065262 623825.0 131.073303 35875.0 132.08136 33100.0 135.044922 4483.0 142.065094 49035.0 143.073029 452317.0 144.044998 35995.0 144.080887 428250.0 146.046722 6139.0 146.060104 187413.0 151.038986 61869.0 153.054855 52693.0 156.067917 5752.0 157.076126 887054.0 158.083984 2342117.0 159.091553 36128.0 160.07579 7928.0 163.050186 126370.0 170.06012 158862.0 172.112183 139969.0 173.07045 8336.0 174.091476 1184865.0 175.032013 7815.0 183.010941 8820.0 188.070435 49785.0 188.107254 5390.0 199.005951 242057.0 203.08049 16641.0 208.390961 5148.0 208.410172 7055.0 216.102036 5355861.0 221.037781 8295.0 231.1129 264664.0 232.120331 39024.0 330.078918 6106.0 357.09021 2311099.0 368.057983 15435.0 385.084808 22909.0 390.142242 1181043.0 414.098419 25325.0 414.161499 3904.0 431.127014 2457026.0 449.146637 5322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108974 PEPMASS=453.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)amino]-3-indol-3-ylpropano ate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H22N2O6S/c1-2-27-21(24)18(11-14-13-22-17-6-4-3-5-16(14)17)23-30(25,26)15-7-8-19-20(12-15)29-10-9-28-19/h3-8,12-13,18,22-23H,2,9-11H2,1H3 INCHIAUX=PFSOVYWTHGNVBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108974 SCANS=6540 70.6614 3642.0 72.125877 3425.0 80.566483 4119.0 81.624367 3943.0 81.682114 3257.0 89.636833 3530.0 124.037132 6939.0 238.013779 6185.0 322.033325 37203.0 379.071472 35805.0 386.395538 4326.0 425.068756 27210.0 425.134247 5414.0 443.130707 18272.0 450.629791 6848.0 453.108948 14696238.0 455.610504 8847.0 471.121277 60246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108975 PEPMASS=429.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)amino]-3-indol-3-ylpropano ate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H22N2O6S/c1-2-27-21(24)18(11-14-13-22-17-6-4-3-5-16(14)17)23-30(25,26)15-7-8-19-20(12-15)29-10-9-28-19/h3-8,12-13,18,22-23H,2,9-11H2,1H3 INCHIAUX=PFSOVYWTHGNVBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108975 SCANS=6541 55.16156 3593.0 61.987942 802275.0 62.35606 3265.0 62.911201 3099.0 63.962002 85438.0 66.980423 3489.0 79.957298 6958.0 92.37989 5506.0 109.029427 4259.0 112.985786 4543.0 122.024429 20806.0 123.008537 23145.0 135.045197 274156.0 135.776581 3665.0 150.032196 14963.0 151.04039 13229.0 154.052689 4199.0 179.034531 4832.0 185.395599 4455.0 196.272568 3676.0 198.273392 5430.0 199.007217 6712894.0 208.637604 6757.0 214.018097 597795.0 236.072128 26085.0 253.006485 24568.0 254.013519 13504.0 299.046539 72528.0 355.076111 271367.0 383.070221 19069.0 383.144318 16307.0 401.080353 15823.0 429.112823 2524043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108976 PEPMASS=475.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)amino]-3-indol-3-ylpropano ate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H22N2O6S/c1-2-27-21(24)18(11-14-13-22-17-6-4-3-5-16(14)17)23-30(25,26)15-7-8-19-20(12-15)29-10-9-28-19/h3-8,12-13,18,22-23H,2,9-11H2,1H3 INCHIAUX=PFSOVYWTHGNVBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108976 SCANS=6542 63.96212 5465.0 81.246521 2869.0 92.386673 3051.0 92.393349 3080.0 135.045868 20058.0 168.991119 2801.0 199.007294 970230.0 209.082474 3357.0 209.101807 6033.0 214.018356 70491.0 253.004364 4044.0 299.048798 4460.0 334.495026 3028.0 355.075745 57611.0 429.112793 1079463.0 474.987335 13917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108977 PEPMASS=343.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2N1 INCHI=InChI=1S/C18H18N2O3S/c21-18-8-5-14-11-16(6-7-17(14)19-18)24(22,23)20-10-9-13-3-1-2-4-15(13)12-20/h1-4,6-7,11H,5,8-10,12H2,(H,19,21) INCHIAUX=NCDYPYGOVNWUMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108977 SCANS=6543 55.018291 36304.0 55.12796 2959.0 67.054543 14749.0 68.013649 4407.0 71.26445 3630.0 78.010963 3258.0 79.054382 17427.0 80.049721 68526.0 91.054237 15318.0 94.065231 127270.0 95.049156 13706.0 98.316277 3362.0 104.049492 21844.0 105.069923 42950.0 106.06498 22148.0 107.049538 5370.0 108.044289 157279.0 117.056923 5010.0 118.065048 102695.0 121.052094 4570.0 122.022919 3593.0 122.050789 6365.0 122.059952 114370.0 124.039391 19655.0 126.957474 3342.0 128.652542 3339.0 130.065292 49237.0 132.080719 1927121.0 133.088501 13831.0 134.059982 17443.0 134.096329 163338.0 136.039261 70852.0 146.059921 132912.0 146.072144 4830.0 147.06871 21581.0 148.075562 120438.0 149.046875 5213.0 150.055084 20369.0 157.982788 5301.0 160.07515 14872.0 162.05481 1057816.0 163.062683 40790.0 164.070404 256704.0 167.015686 5109.0 170.026428 8041.0 173.412003 3278.0 174.06604 246326.0 179.057434 236557.0 196.042343 5207.0 210.021729 2594120.0 211.609756 6367.0 212.036774 41926.0 228.033005 6812.0 239.047668 23266.0 261.137634 4651.0 283.090332 22439.0 314.082947 32365.0 343.110535 7304391.0 361.120514 8043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108978 PEPMASS=341.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2N1 INCHI=InChI=1S/C18H18N2O3S/c21-18-8-5-14-11-16(6-7-17(14)19-18)24(22,23)20-10-9-13-3-1-2-4-15(13)12-20/h1-4,6-7,11H,5,8-10,12H2,(H,19,21) INCHIAUX=NCDYPYGOVNWUMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108978 SCANS=6544 64.692871 2254.0 73.487167 2466.0 73.968559 2557.0 79.957222 47725.0 84.008743 2271.0 85.024788 2638.0 86.536346 2619.0 102.387161 2219.0 118.677551 3046.0 123.079071 2728.0 145.055466 3241.0 146.061386 13078.0 148.040787 68227.0 158.007095 2909.0 161.048569 245783.0 180.990173 10416.0 204.988434 2900.0 209.015823 15355.0 210.023209 3713.0 228.990097 2898.0 230.986145 9618.0 236.996078 9793.0 254.987015 11714.0 257.003998 2886.0 296.977783 3856.0 320.978973 13376.0 341.000275 30187.0 341.097137 1500337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108979 PEPMASS=466.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] indolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3 INCHIAUX=VBLJWXWPBWHHOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108979 SCANS=6545 53.03896 4749.0 64.415009 2793.0 67.047447 3079.0 79.054428 24498.0 81.033569 3528.0 81.070137 15166.0 96.056877 6151.0 99.766632 2926.0 101.032654 2923.0 104.288986 2896.0 107.049149 2982.0 108.056381 3716.0 109.044708 365884.0 109.06353 24623.0 111.080727 4189.0 112.310211 3131.0 113.022957 6958.0 118.72245 2749.0 122.036133 16882.0 124.051872 25493.0 128.046829 19049.0 137.023972 4673.0 139.075302 69331.0 141.018066 15546.0 151.039017 4399.0 151.483154 3290.0 152.046814 67553.0 154.062714 4547.0 156.04129 41976.0 157.97908 4029.0 169.08606 11930.0 184.037949 3607.0 185.081024 14871.0 195.065048 4605562.0 211.096375 31621.0 215.497971 3113.0 228.883179 3006.0 237.397446 2969.0 244.275284 3242.0 254.096848 5246.0 256.077301 7108.0 309.033508 3779.0 448.154633 293012.0 466.164734 149399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108980 PEPMASS=488.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] indolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3 INCHIAUX=VBLJWXWPBWHHOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108980 SCANS=6546 57.426281 3179.0 58.965981 3497.0 86.407471 3420.0 102.066597 3396.0 121.310226 2982.0 210.22551 4191.0 210.961136 3438.0 233.078217 127191.0 233.10405 5528.0 274.104919 5164.0 278.058258 3277802.0 296.068451 38917.0 319.084961 98890.0 473.123413 3805.0 488.147339 5208812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108981 PEPMASS=510.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] indolin-2-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3 INCHIAUX=VBLJWXWPBWHHOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108981 SCANS=6547 59.24202 2352.0 73.971497 2336.0 82.418243 3119.0 101.317703 2379.0 104.308998 3011.0 111.09407 2312.0 111.141434 2584.0 112.300499 2491.0 137.859558 2217.0 197.56572 2529.0 208.887726 11970.0 209.082245 5389.0 210.073029 16799.0 252.082901 26376.0 256.706665 2920.0 392.166199 12558.0 420.160583 37001.0 446.142761 18650.0 464.15097 97839.0 535.35437 2644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108982 PEPMASS=464.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] indolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3 INCHIAUX=VBLJWXWPBWHHOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108982 SCANS=6548 55.01244 2408.0 58.85947 2466.0 60.567169 2565.0 69.929626 2482.0 70.645767 3044.0 95.030228 15498.0 109.930519 2719.0 118.674072 2920.0 125.025131 2552.0 125.995598 4093.0 131.037781 3353.0 137.023758 4470.0 137.995911 3696.0 144.045364 13257.0 146.024765 6477.0 149.060944 4473.0 153.01947 16477.0 153.055801 46681.0 160.040634 9888.0 166.063095 5785.0 168.04306 18094.0 181.050308 3655.0 189.575165 2728.0 191.945847 5093.0 198.053207 6262.0 209.081558 55278.0 210.07254 222601.0 217.003967 3067.0 224.088318 32548.0 235.220978 2488.0 238.067963 4595.0 250.067093 17220.0 252.083069 249480.0 255.070938 11653.0 266.082733 6240.0 270.092316 2919.0 279.795532 2532.0 281.073212 3375.0 281.106262 9843.0 294.07901 4032.0 296.096649 3536.0 296.129639 17691.0 307.048279 5816.0 310.10849 3392.0 322.071442 11126.0 337.095306 4043.0 362.121521 10755.0 375.091522 17202.0 377.14093 3668.0 386.124664 2811.0 388.099121 4081.0 389.108765 3482.0 390.115448 13327.0 392.166534 124924.0 402.154602 5369.0 404.12973 10713.0 405.137878 18777.0 416.092834 4181.0 419.118286 3548.0 420.16156 256549.0 431.118286 11662.0 436.156586 16486.0 446.141663 100213.0 464.151703 221183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108983 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(S)-(+)-Ketoprofen CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108983 SCANS=6549 51.023521 4201.0 53.039082 24913.0 54.77161 2933.0 68.903343 2579.0 70.002121 2892.0 75.026337 2524.0 77.034737 3489.0 77.0392 11160.0 81.033447 2800.0 82.384697 2525.0 93.070351 3187.0 95.049179 11536.0 103.054031 23285.0 105.033493 1981331.0 105.069893 18226.0 107.049187 5536.0 121.06485 4225.0 131.04892 71268.0 177.054489 353842.0 181.100327 11664.0 191.086685 3182.0 194.072571 144943.0 209.096069 4036587.0 213.625595 4367.0 232.037949 18960.0 255.065903 224668.0 255.100952 1471932.0 273.112335 11419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108984 PEPMASS=253.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(S)-(+)-Ketoprofen CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108984 SCANS=6550 60.53569 2347.0 64.48439 2051.0 68.515739 2124.0 72.497704 1991.0 91.900787 2081.0 92.134697 2122.0 108.20417 2209.0 114.727043 2173.0 116.928497 11807.0 162.408325 2387.0 185.118729 2929.0 185.382141 2762.0 197.060852 80244.0 208.727432 10364.0 216.923157 3633.0 234.932739 9482.0 253.050659 425564.0 253.180481 4179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108985 PEPMASS=507.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(S)-(+)-Ketoprofen CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108985 SCANS=6551 60.432529 2386.0 70.622673 2333.0 88.049362 3195.0 92.372887 2812.0 102.733948 2374.0 167.427917 2468.0 184.949448 5250.0 197.060806 76118.0 215.123245 3707.0 245.161728 2594.0 253.086792 27282.0 397.35965 2564.0 439.042908 4101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108986 PEPMASS=408.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(2-cyclohex-1-enylethyl)-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCC2=CCCCC2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H29NO4/c1-17-23(25(28)30-15-14-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)13-12-18-8-4-3-5-9-18/h6-8,10-11,16,27H,3-5,9,12-15H2,1-2H3 INCHIAUX=XOPVRRBQWLCQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108986 SCANS=6552 50.46909 2433.0 59.049591 5157.0 65.650711 2765.0 67.054573 255758.0 70.2472 2451.0 70.506432 2238.0 81.070297 20035.0 109.101082 288812.0 136.216202 2675.0 194.00116 2353.0 195.321518 2674.0 210.091217 2819.0 224.070084 126446.0 224.095001 4393.0 232.38414 2394.0 236.069855 36352.0 312.122803 6443.0 313.126526 4030.0 332.163757 1707285.0 408.079895 4115.0 408.214081 82714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108987 PEPMASS=430.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(2-cyclohex-1-enylethyl)-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCC2=CCCCC2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H29NO4/c1-17-23(25(28)30-15-14-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)13-12-18-8-4-3-5-9-18/h6-8,10-11,16,27H,3-5,9,12-15H2,1-2H3 INCHIAUX=XOPVRRBQWLCQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108987 SCANS=6553 84.767647 2538.0 92.384628 4215.0 98.229767 2772.0 130.666016 2889.0 137.002396 3289.0 160.042496 3035.0 311.292267 3733.0 326.016144 3168.0 346.46106 3229.0 374.482666 2888.0 430.197815 2921113.0 448.21048 17642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108988 PEPMASS=406.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(2-cyclohex-1-enylethyl)-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCC2=CCCCC2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H29NO4/c1-17-23(25(28)30-15-14-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)13-12-18-8-4-3-5-9-18/h6-8,10-11,16,27H,3-5,9,12-15H2,1-2H3 INCHIAUX=XOPVRRBQWLCQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108988 SCANS=6554 56.085152 2537.0 66.75605 2520.0 68.426491 2576.0 82.41684 3015.0 89.366051 2587.0 90.813942 2732.0 97.315964 2577.0 127.008362 2131.0 134.492874 2723.0 194.060883 10369.0 221.903839 2621.0 238.050613 3431.0 239.05835 2844.0 266.08374 3457.0 283.854919 2512.0 297.100647 309117.0 298.106628 3597.0 405.984222 3762.0 406.202362 274470.0 428.414825 2912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108989 PEPMASS=309.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2-oxo-4-hydroquinolyl)methyl]-4,7,3a,7a-tetrahydroisoindole-1,3-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2CC=CCC2C(=O)N1Cc1cc(O)nc2ccccc12 INCHI=InChI=1S/C18H16N2O3/c21-16-9-11(12-5-3-4-8-15(12)19-16)10-20-17(22)13-6-1-2-7-14(13)18(20)23/h1-5,8-9,13-14H,6-7,10H2,(H,19,21) INCHIAUX=BZSGALZQKCIGFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108989 SCANS=6555 66.551964 3624.0 72.64814 3064.0 75.407959 2622.0 79.054649 21937.0 81.070122 60982.0 81.769119 2857.0 83.843399 3196.0 84.959518 5031.0 92.384323 3997.0 104.294907 3721.0 107.04911 44843.0 110.591797 3104.0 118.658432 2868.0 130.06517 138099.0 158.06015 69430.0 175.087006 28272.0 185.071182 4373.0 201.065704 96142.0 235.085861 12106.0 255.076263 511526.0 263.118317 20292.0 291.111847 13384.0 307.722534 5844.0 309.123047 6527592.0 310.53299 6737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108990 PEPMASS=331.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2-oxo-4-hydroquinolyl)methyl]-4,7,3a,7a-tetrahydroisoindole-1,3-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2CC=CCC2C(=O)N1Cc1cc(O)nc2ccccc12 INCHI=InChI=1S/C18H16N2O3/c21-16-9-11(12-5-3-4-8-15(12)19-16)10-20-17(22)13-6-1-2-7-14(13)18(20)23/h1-5,8-9,13-14H,6-7,10H2,(H,19,21) INCHIAUX=BZSGALZQKCIGFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108990 SCANS=6556 62.71833 2599.0 82.402428 3629.0 95.352478 2597.0 98.984093 11268.0 99.059708 2333.0 101.308861 2636.0 103.31678 2567.0 104.288849 2598.0 121.577682 2562.0 331.105164 3895526.0 349.115692 72404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108991 PEPMASS=331.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2Z)-2-(acetylamino)-N-(2,5-dimethylphenyl)-3-phenylprop-2-enamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=Nc1cc(C)ccc1C INCHI=InChI=1S/C19H20N2O2/c1-13-9-10-14(2)17(11-13)21-19(23)18(20-15(3)22)12-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,22)(H,21,23)/b18-12- INCHIAUX=MCLSHRDNYBXRGT-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108991 SCANS=6557 53.080761 2516.0 55.225761 2548.0 59.501839 2842.0 59.505348 2750.0 66.747528 3028.0 92.382347 3091.0 92.87635 3324.0 94.186752 2913.0 98.984009 10831.0 129.487335 2890.0 132.080978 4585.0 146.096161 11263.0 157.988983 3104.0 165.091644 3778.0 165.418503 2578.0 176.989746 3156.0 210.051834 12008.0 249.137726 3204.0 290.137299 3695.0 308.062286 6631.0 313.130341 39695.0 331.140869 5254653.0 333.009674 3103.0 334.022278 2657.0 349.151947 4267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108992 PEPMASS=307.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2Z)-2-(acetylamino)-N-(2,5-dimethylphenyl)-3-phenylprop-2-enamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=Nc1cc(C)ccc1C INCHI=InChI=1S/C19H20N2O2/c1-13-9-10-14(2)17(11-13)21-19(23)18(20-15(3)22)12-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,22)(H,21,23)/b18-12- INCHIAUX=MCLSHRDNYBXRGT-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108992 SCANS=6558 60.733791 2505.0 71.112053 2438.0 92.396271 2374.0 102.956802 78964.0 104.304222 2639.0 112.985153 11430.0 116.050346 88207.0 118.066147 70181.0 120.081673 413576.0 133.065765 63984.0 142.065536 11885.0 144.08165 13475.0 162.092102 3595.0 164.070755 3520.0 170.943741 6081.0 171.09169 2751.0 172.100586 3536.0 173.071793 6197.0 185.428558 3307.0 186.055817 257739.0 208.096603 13946.0 216.089752 3786.0 216.988846 6149.0 220.671051 2482.0 220.983551 2767.0 222.128265 3153.0 242.985901 47090.0 262.993469 3389.0 263.15451 13022.0 265.134399 569279.0 266.986145 24936.0 286.974304 11402.0 289.134369 87064.0 300.982819 2784.0 303.220306 2818.0 303.252625 3845.0 306.986603 5197.0 307.144897 528526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108993 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2Z)-2-(acetylamino)-N-(2,5-dimethylphenyl)-3-phenylprop-2-enamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=Nc1cc(C)ccc1C INCHI=InChI=1S/C19H20N2O2/c1-13-9-10-14(2)17(11-13)21-19(23)18(20-15(3)22)12-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,22)(H,21,23)/b18-12- INCHIAUX=MCLSHRDNYBXRGT-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108993 SCANS=6559 55.16943 3071.0 82.414886 3268.0 84.969208 3469.0 89.439713 3138.0 91.054176 30075.0 105.06971 17433.0 107.072708 28420.0 117.057213 4260.0 118.064957 2504466.0 122.09626 2988898.0 123.080254 4070.0 146.049683 3512.0 146.05983 125237.0 160.075409 192665.0 188.070236 5497656.0 208.902496 3597.0 225.499954 3199.0 250.122498 19073.0 267.14859 66343.0 309.128601 4883.0 309.165253 17103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108994 PEPMASS=343.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2Z)-2-(acetylamino)-N-(2,5-dimethylphenyl)-3-phenylprop-2-enamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=Nc1cc(C)ccc1C INCHI=InChI=1S/C19H20N2O2/c1-13-9-10-14(2)17(11-13)21-19(23)18(20-15(3)22)12-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,22)(H,21,23)/b18-12- INCHIAUX=MCLSHRDNYBXRGT-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108994 SCANS=6560 51.83461 2325.0 79.319206 2331.0 87.877617 2216.0 118.066307 3789.0 120.081917 15760.0 139.483932 2247.0 180.378296 2210.0 186.055923 16692.0 206.897812 26951.0 206.916245 2779.0 220.237289 2902.0 265.134918 51633.0 268.369659 2571.0 274.884857 30198.0 307.144989 231742.0 324.972137 19040.0 342.976318 36842.0 380.016998 2384.0 649.699402 2990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108995 PEPMASS=368.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H17N5O2S/c1-10-6-4-5-7-12(10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=PKWCDBNRWKKNLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108995 SCANS=6561 50.8176 3264.0 52.32938 3172.0 64.672691 3118.0 65.138641 3407.0 66.741333 3636.0 69.03389 22709.0 71.853539 3692.0 82.397278 5022.0 88.513023 3540.0 91.054489 3867.0 117.057953 3172.0 118.06501 638384.0 136.210052 3539.0 183.033966 16996.0 186.091187 8417882.0 210.571976 6592.0 227.117783 31296.0 277.750793 3469.0 282.936951 6019.0 326.925262 6330.0 368.116974 1804628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108996 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H17N5O2S/c1-10-6-4-5-7-12(10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=PKWCDBNRWKKNLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108996 SCANS=6562 64.05793 4032.0 69.033699 20099.0 70.355949 3801.0 118.065018 420549.0 120.321213 3866.0 130.2742 3625.0 140.007126 8502.0 170.738373 4715.0 186.091156 3528980.0 196.017029 59984.0 204.007416 245191.0 204.029282 7861.0 205.015244 1161626.0 206.036118 20241.0 208.033554 128334.0 212.256165 3382.0 227.116501 3637.0 246.040207 5272.0 269.015839 134054.0 271.765442 4085.0 323.319977 4114.0 371.770813 4915.0 388.086365 6714.0 389.08847 4986.0 390.09903 12075764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108997 PEPMASS=366.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H17N5O2S/c1-10-6-4-5-7-12(10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=PKWCDBNRWKKNLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108997 SCANS=6563 58.701759 2470.0 66.86528 2417.0 74.585121 2381.0 77.18895 2336.0 80.91629 15895.0 87.924896 2727.0 92.394676 2393.0 103.919968 4100.0 112.985367 15987.0 136.236343 3879.0 146.961319 3463.0 149.046616 25094.0 174.955948 24154.0 179.00322 11603.0 180.010834 1036638.0 181.018616 157648.0 181.037018 4877.0 210.613602 4367.0 210.633804 2876.0 229.912186 2972.0 229.963913 80357.0 229.98967 3162.0 235.925705 14438.0 269.062805 2667.0 271.951904 11582.0 297.901306 17048.0 297.951385 68427.0 319.932312 13359.0 323.096008 3417.0 366.1026 464705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108998 PEPMASS=203.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Allyloxycoumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C12H10O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h2-6,8H,1,7H2 INCHIAUX=KWNHWLBNDYLDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108998 SCANS=6564 53.002571 8750.0 53.997681 3711.0 55.018261 4676.0 56.965221 237718.0 57.92062 3678.0 62.343601 3582.0 68.99733 18250.0 73.88044 3127.0 73.947853 3708.0 81.03363 6471.0 91.054329 96597.0 91.995827 3331.0 92.3722 4803.0 94.451134 3528.0 97.990578 3700.0 103.053917 18719.0 104.280647 3299.0 105.033386 3963.0 105.069572 21463.0 107.048973 23766.0 109.02816 4476.0 115.054077 27139.0 116.061653 27785.0 117.069557 22355.0 119.049301 28060.0 119.085068 27468.0 121.028038 4337.0 126.033447 3661.0 128.062164 32901.0 129.069778 291359.0 130.078018 3969.0 131.048508 27744.0 131.085342 68026.0 133.028656 31739.0 133.064545 46151.0 134.036179 145537.0 139.023346 45433.0 139.520798 5859.0 141.069443 36521.0 141.524124 25907.0 144.057343 41749.0 145.064987 5796.0 147.043976 89054.0 147.080109 87905.0 148.027893 143063.0 148.528625 14575.0 149.023193 5754.0 150.530609 118966.0 151.032913 6695.0 157.03363 140453.0 157.049149 8410.0 157.06459 220607.0 157.53511 13144.0 158.072495 50549.0 159.080521 31860.0 159.535965 930503.0 160.037323 80078.0 160.051926 18730.0 161.023621 67886.0 161.059723 51402.0 162.03093 2899265.0 163.038712 811593.0 166.038193 5496.0 168.541168 738478.0 169.042938 62298.0 171.043945 201940.0 171.545563 25633.0 175.038818 1448657.0 175.075073 713078.0 177.546585 21306.0 179.001221 8153.0 180.026215 13818.0 180.048782 59985.0 182.551544 18947.0 185.059448 88480.0 197.012482 8483.0 203.070068 11502274.0 204.979858 4500.0 218.995865 46384.0 222.989822 17916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010108999 PEPMASS=201.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Allyloxycoumarin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C12H10O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h2-6,8H,1,7H2 INCHIAUX=KWNHWLBNDYLDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010108999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010108999 SCANS=6565 51.300529 1934.0 57.74617 1994.0 59.013401 43360.0 62.663132 2009.0 74.626083 2144.0 91.561089 2004.0 92.382156 2394.0 120.065788 2017.0 154.539139 2145.0 172.886093 17232.0 173.92894 2167.0 182.955475 2486.0 200.88063 5030.0 201.055984 370040.0 201.149612 16013.0 208.347229 2580.0 208.36821 8783.0 212.406586 2300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109000 PEPMASS=456.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazi nyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl INCHI=InChI=1S/C24H26ClN3O4/c1-16-3-5-19-17(12-24(30)32-22(19)11-16)14-27-7-9-28(10-8-27)15-23(29)26-18-4-6-21(31-2)20(25)13-18/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=GAOZNCOLSXAHGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109000 SCANS=6566 55.042149 4204.0 56.04998 194954.0 58.06562 150773.0 68.050003 5548.0 69.04493 6015.0 70.065529 1107775.0 72.044823 17678.0 72.081161 168522.0 72.759987 4424.0 73.969948 4258.0 80.319717 3728.0 82.052773 75524.0 82.06517 16700.0 83.060608 8309.0 84.068527 10196.0 84.081123 10667.0 84.639458 4572.0 85.07618 54822.0 92.399101 4012.0 96.068497 23639.0 97.076111 6139424.0 98.083923 113268.0 99.091728 122233.0 103.93644 4168.0 104.306297 5546.0 111.09182 98420.0 127.7351 3912.0 145.064682 86180.0 159.081024 18009.0 161.060516 6006.0 170.037048 10324.0 173.060181 33124.0 175.075272 25825.0 184.051849 6421.0 186.091248 80891.0 187.074982 32349.0 199.075485 7010.0 200.106918 9422.0 213.536743 5582.0 214.086243 159221.0 216.102005 79075.0 226.086426 43835.0 228.101746 183776.0 228.126114 7925.0 240.101944 17693.0 241.074219 16991.0 243.149277 32830.0 256.120422 44169.0 258.135376 6961.0 271.143768 4619408.0 281.094086 8947.0 318.640472 4896.0 441.144196 5805.0 456.167938 13238805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109001 PEPMASS=478.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazi nyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl INCHI=InChI=1S/C24H26ClN3O4/c1-16-3-5-19-17(12-24(30)32-22(19)11-16)14-27-7-9-28(10-8-27)15-23(29)26-18-4-6-21(31-2)20(25)13-18/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=GAOZNCOLSXAHGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109001 SCANS=6567 57.3321 2986.0 66.755379 4264.0 68.891518 2941.0 78.842758 2913.0 90.751663 3225.0 118.677544 4152.0 131.563034 2856.0 274.356903 3285.0 304.08313 12715.0 352.472198 3285.0 442.173737 3183.0 463.12915 3972.0 478.150238 4908424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109002 PEPMASS=454.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazi nyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl INCHI=InChI=1S/C24H26ClN3O4/c1-16-3-5-19-17(12-24(30)32-22(19)11-16)14-27-7-9-28(10-8-27)15-23(29)26-18-4-6-21(31-2)20(25)13-18/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=GAOZNCOLSXAHGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109002 SCANS=6568 51.606201 2281.0 52.6269 2786.0 52.659031 2451.0 87.472282 2379.0 101.247711 2496.0 129.598495 2613.0 140.998749 18428.0 156.021652 4669.0 167.985916 1180585.0 173.061737 4439.0 198.020844 3670.0 213.042755 4045.0 214.086609 2852.0 216.102448 3873.0 226.051987 3622.0 266.070312 4602.0 267.08017 2839.0 269.127808 3681.0 271.14621 5365.0 282.102509 4947.0 297.125061 4920.0 439.131409 59523.0 454.154205 1449723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109003 PEPMASS=500.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazi nyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl INCHI=InChI=1S/C24H26ClN3O4/c1-16-3-5-19-17(12-24(30)32-22(19)11-16)14-27-7-9-28(10-8-27)15-23(29)26-18-4-6-21(31-2)20(25)13-18/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=GAOZNCOLSXAHGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109003 SCANS=6569 51.433441 2573.0 58.569439 2375.0 66.777977 2396.0 89.209229 2605.0 92.426819 2889.0 127.455704 2805.0 131.441895 2780.0 132.589752 2675.0 140.99913 3039.0 150.113739 2670.0 158.050812 2955.0 167.985916 312462.0 208.595779 12928.0 269.129791 3139.0 272.276215 3007.0 401.918579 2700.0 439.125641 3964.0 454.154236 700036.0 467.885559 3103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109004 PEPMASS=549.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-4-phenyl-3-[5-phenyl-1-(3-pyridylcarbonyl)(2-pyrazolin-3-yl)]hydroquin olin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cccnc1)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1ccccc1 INCHI=InChI=1S/C30H21BrN4O2/c31-22-13-14-24-23(16-22)27(20-10-5-2-6-11-20)28(29(36)33-24)25-17-26(19-8-3-1-4-9-19)35(34-25)30(37)21-12-7-15-32-18-21/h1-16,18,26H,17H2,(H,33,36) INCHIAUX=HXVQHOVDSWSQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109004 SCANS=6570 50.01564 5483.0 51.023491 20847.0 53.03904 4332.0 78.034088 345152.0 80.049667 9099.0 91.054291 28484.0 92.391907 4004.0 93.04464 4175.0 96.04435 68005.0 96.960007 4074.0 102.74189 3865.0 103.054176 187609.0 104.049469 4690.0 104.300377 5310.0 105.044617 5204.0 106.028687 1638869.0 108.044144 28403.0 115.05423 38544.0 118.668381 4062.0 119.060516 20953.0 120.055496 48315.0 121.039436 14328.0 123.055893 4603.0 130.06517 20575.0 133.038681 6222.0 136.226013 3781.0 145.275864 4031.0 156.246719 3713.0 164.032135 3761.0 168.17308 4573.0 179.560532 3669.0 205.029099 3664.0 211.087143 50193.0 215.663971 4326.0 217.088242 25989.0 230.096924 6043.0 244.063141 4673.0 249.049393 4505.0 250.097855 26905.0 260.093842 15117.0 262.073517 6297.0 267.014313 4253.0 271.087341 6106.0 281.990326 7591.0 300.001221 47098.0 303.103027 9317.0 304.112427 8176.0 309.985626 478883.0 310.993774 55538.0 311.989014 56749.0 313.557068 3535.0 315.099365 4288.0 319.122101 51060.0 320.103333 4646.0 321.100922 29173.0 324.000824 101948.0 324.996521 331673.0 325.981415 43748.0 329.106293 45604.0 330.115417 23396.0 333.112244 16172.0 339.012054 145912.0 340.991241 22711.0 343.99054 42264.0 347.117615 107766.0 348.125641 52375.0 348.996368 26323.0 382.021057 44059.0 383.017975 5517.0 384.029449 17057.0 394.02002 18493.0 399.002228 13201.0 399.04953 30392.0 400.032135 28796.0 401.02771 14165.0 402.023712 39023.0 408.023102 6229.0 409.033173 54500.0 410.014587 28204.0 411.04895 4925.0 412.025513 293519.0 413.042633 6223.0 414.048523 4935.0 425.029449 24987.0 426.059357 196660.0 427.043304 921184.0 428.029205 5207.0 442.053802 76275.0 445.028259 94363.0 471.04599 22521.0 531.081177 49337.0 545.781738 5649.0 549.091614 8187891.0 552.430054 7506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109005 PEPMASS=547.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-bromo-4-phenyl-3-[5-phenyl-1-(3-pyridylcarbonyl)(2-pyrazolin-3-yl)]hydroquin olin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cccnc1)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1ccccc1 INCHI=InChI=1S/C30H21BrN4O2/c31-22-13-14-24-23(16-22)27(20-10-5-2-6-11-20)28(29(36)33-24)25-17-26(19-8-3-1-4-9-19)35(34-25)30(37)21-12-7-15-32-18-21/h1-16,18,26H,17H2,(H,33,36) INCHIAUX=HXVQHOVDSWSQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109005 SCANS=6571 54.100731 3180.0 64.942436 3204.0 69.811157 3042.0 73.971367 4363.0 78.918678 238638.0 79.29538 3348.0 84.899544 2571.0 92.400223 4584.0 99.438622 2891.0 104.308731 4052.0 117.034508 3990.0 118.684082 3497.0 121.040779 187063.0 138.928589 3183.0 166.44165 2982.0 185.440994 3924.0 196.076904 49141.0 206.899094 2998.0 297.98645 4054.0 322.982483 16717.0 342.105377 3942.0 385.102814 3176.0 412.032349 4204.0 422.030121 3602.0 424.045776 45949.0 425.026337 4221.0 439.899689 2852.0 473.062469 3795.0 529.068665 53466.0 547.078369 1110921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109006 PEPMASS=571.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-4-phenyl-3-[5-phenyl-1-(3-pyridylcarbonyl)(2-pyrazolin-3-yl)]hydroquin olin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cccnc1)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1ccccc1 INCHI=InChI=1S/C30H21BrN4O2/c31-22-13-14-24-23(16-22)27(20-10-5-2-6-11-20)28(29(36)33-24)25-17-26(19-8-3-1-4-9-19)35(34-25)30(37)21-12-7-15-32-18-21/h1-16,18,26H,17H2,(H,33,36) INCHIAUX=HXVQHOVDSWSQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109006 SCANS=6572 50.35891 3219.0 73.543877 3289.0 74.954857 3400.0 82.501167 3047.0 92.391212 3407.0 104.99176 4154.0 176.77211 3148.0 186.964996 3248.0 247.914062 3594.0 392.707001 3702.0 497.020538 4123.0 570.068176 4448.0 570.568848 42519.0 571.073792 6972617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109007 PEPMASS=307.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bisdemethoxycurcumin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109007 SCANS=6573 68.997749 32111.0 69.720909 4962.0 80.96727 4248.0 81.969261 4164.0 102.956688 28491.0 115.055359 18605.0 117.034683 82796.0 119.05014 10292513.0 120.940582 4353.0 143.050095 5208269.0 144.052994 19467.0 145.029327 1630487.0 157.995682 6602.0 161.060638 161436.0 163.0401 156928.0 187.039886 6443502.0 201.053146 9069.0 211.074738 5622.0 214.926102 18216.0 260.930786 8493.0 271.112274 4825.0 278.942413 9083.0 307.09726 2147120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109008 PEPMASS=309.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bisdemethoxycurcumin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109008 SCANS=6574 57.06707 3412.0 66.742599 5146.0 68.997437 147851.0 71.013008 8819.0 77.566399 3671.0 91.054382 35682.0 92.380493 3733.0 93.069817 5490.0 93.77372 3728.0 103.054169 5768.0 107.049042 460788.0 119.049026 296302.0 121.028313 275499.0 121.064651 499369.0 123.043297 4686.0 131.049072 957411.0 133.064758 20458.0 136.208038 5016.0 145.064758 134973.0 146.584427 7025.0 147.043915 8428342.0 147.50563 6534.0 149.059448 109750.0 159.080063 4824.0 161.059097 44255.0 163.039444 39686.0 169.06424 16359.0 169.100082 6884.0 171.043777 20240.0 173.05983 56723.0 179.084564 35336.0 182.072968 8886.0 187.074554 38165.0 189.054321 780888.0 191.069656 25871.0 197.061752 29168.0 197.095886 118731.0 199.075348 51824.0 203.069427 60285.0 207.080276 27661.0 210.067413 54439.0 215.069839 142795.0 223.074509 26891.0 224.081772 6605.0 224.220779 4839.0 225.090652 6792771.0 225.964096 5400.0 237.091614 4024.0 239.080338 4858.0 239.105972 101935.0 245.095108 6359.0 251.068619 4852.0 263.104523 16993.0 267.1008 33191.0 291.100067 21195.0 307.712769 7580.0 309.111389 7144647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109009 PEPMASS=331.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bisdemethoxycurcumin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109009 SCANS=6575 92.37603 2625.0 98.984383 4383.0 118.652184 3156.0 136.207306 2925.0 140.55629 2566.0 331.093384 2315648.0 349.10257 4164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109010 PEPMASS=615.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bisdemethoxycurcumin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109010 SCANS=6576 83.022308 2683.0 93.818222 2933.0 101.120811 2684.0 104.307289 2905.0 119.049896 30962.0 143.049744 15654.0 145.029449 47221.0 187.040405 23838.0 197.059372 3310.0 199.077164 3401.0 211.076523 6838.0 215.071899 24402.0 241.051346 17428.0 251.071915 15014.0 283.061798 11912.0 289.087921 4318.0 307.097229 31981.0 349.107971 27629.0 361.108276 15676.0 398.069122 3375.0 403.11911 6535.0 449.187683 3078.0 451.153442 26114.0 453.13443 6507.0 495.145569 25666.0 615.203247 98505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109011 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,2',4'-Tetrahydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-7-2-4-12-10(5-7)13(19)14(20)15(21-12)9-3-1-8(17)6-11(9)18/h1-6,16-18,20H INCHIAUX=DNISTMYBAOCXPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109011 SCANS=6577 56.85984 2657.0 66.747902 3576.0 69.034172 12670.0 70.637833 2331.0 82.406067 2767.0 91.018913 2639.0 95.013763 13230.0 97.029587 3277.0 107.013687 17151.0 108.021523 3785.0 109.029549 38902.0 118.661797 2779.0 121.029228 11455.0 123.008476 16410.0 123.04435 3958.0 125.024384 23634.0 131.014221 3254.0 135.008652 91085.0 147.008591 68728.0 148.016418 110384.0 148.956833 5235.0 149.0242 921172.0 157.985275 3081.0 175.003525 56059.0 176.010391 3619.0 199.038773 3430.0 211.040436 3814.0 213.055557 15363.0 214.024841 2463.0 216.922409 4272.0 216.96553 2699.0 229.050323 24044.0 241.049866 24834.0 257.045563 79497.0 267.030334 3590.0 285.040283 1720523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109012 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,2',4'-Tetrahydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-7-2-4-12-10(5-7)13(19)14(20)15(21-12)9-3-1-8(17)6-11(9)18/h1-6,16-18,20H INCHIAUX=DNISTMYBAOCXPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109012 SCANS=6578 55.01841 7395.0 65.039268 7252.0 68.99762 22581.0 70.485771 4228.0 81.033913 7794.0 90.587311 4461.0 94.562683 3823.0 95.013069 16498.0 101.002937 4181.0 104.265556 4897.0 105.034279 5656.0 109.028709 19565.0 111.044151 20104.0 121.028397 594689.0 123.044121 35715.0 133.064911 6681.0 135.044617 6631.0 135.07962 4378.0 137.0233 950271.0 145.06424 7604.0 147.044098 18208.0 149.023315 968657.0 151.038269 4946.0 154.293686 5065.0 157.06459 9596.0 161.059708 27590.0 163.038849 31027.0 167.033829 157421.0 169.066727 4737.0 171.043091 9457.0 175.039291 15733.0 175.076157 19962.0 177.017639 63714.0 185.059708 84651.0 189.054184 140321.0 191.033539 9892.0 197.059296 101452.0 199.039001 25779.0 201.053543 8001.0 203.034927 45631.0 203.070129 83860.0 213.030411 8341.0 213.054321 455959.0 217.049332 532374.0 219.065598 39300.0 225.054428 25998.0 227.034149 23628.0 231.064835 482382.0 241.049194 1031687.0 245.04425 216826.0 245.931625 19430.0 251.035828 7586.0 258.052307 95900.0 259.059509 31017.0 263.941467 26991.0 269.043823 258346.0 270.051819 6649.0 285.799011 21321.0 286.045898 18694.0 287.054596 25332422.0 288.318939 23006.0 305.03241 39461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109013 PEPMASS=350.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-12-oxa-8,17-diazaheptacyclo[15.5.2.0<1,18>.0<2,7>.0<8,22>.0<11,21>.0<1 5,20>]tetracosa-2(7),3,5,14-tetraen-9-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc2c(c1)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 INCHI=InChI=1S/C21H23N3O2/c22-12-1-2-15-14(7-12)21-4-5-23-10-11-3-6-26-16-9-18(25)24(15)20(21)19(16)13(11)8-17(21)23/h1-3,7,13,16-17,19-20H,4-6,8-10,22H2 INCHIAUX=NRGHCWQGTHPFTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109013 SCANS=6579 60.544231 3716.0 60.733479 3798.0 73.963051 4194.0 76.685173 4405.0 81.069939 4090.0 81.865097 3752.0 93.070152 3919.0 104.299469 6468.0 108.080467 9394.0 111.359177 3495.0 122.059547 5568.0 140.409622 3906.0 159.091599 17519.0 191.802933 4264.0 199.086441 156425.0 201.100128 7846.0 209.108536 5405.0 211.085999 28277.0 213.101944 21641.0 213.153076 5724.0 225.102753 16211.0 227.078659 6117.0 235.086456 17877.0 236.094437 4471.0 237.101517 84459.0 249.10051 5727.0 253.096344 7764.0 263.118774 6281.0 277.135529 44918.0 279.112549 271631.0 279.146881 10949.0 281.126953 19086.0 287.114685 31093.0 289.131592 19916.0 293.12558 4954.0 303.680756 5454.0 304.141876 8190.0 305.127258 57139.0 307.143616 41500.0 321.158539 41807.0 322.153961 124163.0 334.169006 8565.0 349.175873 6257.0 350.18573 25061186.0 351.916687 5143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109014 PEPMASS=699.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-12-oxa-8,17-diazaheptacyclo[15.5.2.0<1,18>.0<2,7>.0<8,22>.0<11,21>.0<1 5,20>]tetracosa-2(7),3,5,14-tetraen-9-one CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc2c(c1)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 INCHI=InChI=1S/C21H23N3O2/c22-12-1-2-15-14(7-12)21-4-5-23-10-11-3-6-26-16-9-18(25)24(15)20(21)19(16)13(11)8-17(21)23/h1-3,7,13,16-17,19-20H,4-6,8-10,22H2 INCHIAUX=NRGHCWQGTHPFTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109014 SCANS=6580 65.651901 3260.0 73.963921 3630.0 84.61541 2992.0 96.411942 3548.0 121.028687 3756.0 136.227768 5426.0 157.989304 4944.0 220.028748 3675.0 225.650192 3394.0 259.42569 3467.0 350.18573 2542518.0 699.365845 28207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109015 PEPMASS=398.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(2-thienylcarbonyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H19NO5S/c1-25-16-11-14(12-17(26-2)20(16)27-3)21(24)22-15-8-6-13(7-9-15)19(23)18-5-4-10-28-18/h4-12H,1-3H3,(H,22,24) INCHIAUX=OENOHGHVLWIBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109015 SCANS=6581 53.429291 2435.0 60.562569 2823.0 79.054077 2992.0 82.435059 3358.0 88.302788 2713.0 93.661453 3307.0 102.424873 2751.0 108.119331 2780.0 109.064796 15150.0 110.989754 135821.0 117.068398 3008.0 118.38427 2502.0 121.028358 6621.0 124.051987 4236.0 128.046219 4925.0 137.059052 3844.0 138.067368 21533.0 139.039154 5220.0 139.075226 17569.0 141.017441 4407.0 146.023529 36220.0 152.046707 14699.0 154.062134 277382.0 156.040848 11681.0 158.88652 3397.0 169.085648 154708.0 174.037033 22986.0 175.317795 2782.0 181.048737 13941.0 195.064819 805352.0 205.031494 19001.0 209.179901 11641.0 218.063217 15012.0 230.026443 139808.0 270.11319 3173.0 314.101013 16483.0 338.708282 3446.0 351.742035 2832.0 383.07782 3186.0 398.104645 1577280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109016 PEPMASS=396.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(2-thienylcarbonyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H19NO5S/c1-25-16-11-14(12-17(26-2)20(16)27-3)21(24)22-15-8-6-13(7-9-15)19(23)18-5-4-10-28-18/h4-12H,1-3H3,(H,22,24) INCHIAUX=OENOHGHVLWIBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109016 SCANS=6582 82.434761 3315.0 82.515953 2576.0 135.032532 5215.0 137.023865 18744.0 151.69873 2740.0 190.615906 2670.0 191.945587 12606.0 202.032089 3161.0 259.934326 3941.0 308.351868 2740.0 311.024689 5088.0 331.9823 6439.0 348.03479 15759.0 350.050842 13683.0 351.021851 20470.0 352.065887 29480.0 365.035278 28847.0 366.005615 16439.0 366.043976 716437.0 380.059814 112739.0 381.067596 184454.0 396.091125 2216193.0 415.733765 2945.0 705.085754 3454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109017 PEPMASS=420.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(2-thienylcarbonyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H19NO5S/c1-25-16-11-14(12-17(26-2)20(16)27-3)21(24)22-15-8-6-13(7-9-15)19(23)18-5-4-10-28-18/h4-12H,1-3H3,(H,22,24) INCHIAUX=OENOHGHVLWIBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109017 SCANS=6583 55.106659 2380.0 82.438118 3150.0 104.331619 3173.0 119.605263 2906.0 123.783089 2917.0 209.355347 12237.0 209.374802 2812.0 221.705566 2850.0 419.577942 13695.0 420.086426 2597640.0 438.097717 43170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109018 PEPMASS=432.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(2-thienylcarbonyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H19NO5S/c1-25-16-11-14(12-17(26-2)20(16)27-3)21(24)22-15-8-6-13(7-9-15)19(23)18-5-4-10-28-18/h4-12H,1-3H3,(H,22,24) INCHIAUX=OENOHGHVLWIBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109018 SCANS=6584 104.331528 2853.0 137.024948 2585.0 153.862396 2637.0 211.133255 2430.0 365.038818 3555.0 366.043304 84879.0 370.453888 2714.0 380.059052 19222.0 381.068054 24863.0 396.090851 433675.0 432.067505 3735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109019 PEPMASS=529.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(N=C(O)CN2CCC3(O)CCCCC3C2c2ccc(O)c(OC)c2)sc2c1CCCC2 INCHI=InChI=1S/C28H36N2O6S/c1-35-21-15-17(10-11-20(21)31)25-19-8-5-6-12-28(19,34)13-14-30(25)16-23(32)29-26-24(27(33)36-2)18-7-3-4-9-22(18)37-26/h10-11,15,19,25,31,34H,3-9,12-14,16H2,1-2H3,(H,29,32) INCHIAUX=ZXNGDFHZTPSPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109019 SCANS=6585 56.049839 24570.0 67.054657 55620.0 81.070038 14460.0 91.054237 4816.0 107.085197 22138.0 109.101212 56193.0 110.060188 5143.0 119.085602 21336.0 131.049026 7086.0 134.095856 6109.0 135.103897 4494.0 136.111969 24592.0 137.059662 390296.0 138.127655 4493.0 149.41777 3662.0 151.075134 17973.0 153.054565 18243.0 157.06514 18142.0 163.075012 104999.0 164.070221 23116.0 168.044571 3583.0 171.080795 4355.0 171.116348 27602.0 175.075104 21243.0 180.047531 33970.0 185.095566 7060.0 187.075134 4530.0 189.091064 45594.0 192.047516 386296.0 193.079041 83817.0 194.062241 6489.0 199.11171 89749.0 206.063339 233925.0 207.094772 15393.0 208.432861 10280.0 210.058044 102247.0 211.111069 6748.0 212.073547 18396.0 217.079071 20471.0 217.107224 7299.0 220.04248 718372.0 221.073395 56593.0 222.059372 5603.0 224.073883 44646.0 229.121948 15770.0 230.117355 21083.0 231.137665 196553.0 231.163498 8208.0 235.089966 8194.0 237.069016 224406.0 238.089264 26551.0 243.116318 4046.0 243.138474 73515.0 245.074829 37106.0 248.164536 26284.0 249.068924 1723323.0 258.148926 51552.0 259.156311 119979.0 261.069 5904.0 263.084564 909351.0 269.095154 141460.0 272.16452 72852.0 281.095032 290934.0 286.303101 3777.0 290.174652 127816.0 295.110687 629567.0 300.161133 4564.0 314.084381 27470.0 343.146057 47614.0 346.111298 7898.0 371.105316 70842.0 375.172882 16662.0 403.131927 7348.0 405.185089 4906.0 479.199341 334260.0 497.209686 187345.0 497.276154 4158.0 511.225739 1116519.0 529.236145 5745458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109020 PEPMASS=551.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(N=C(O)CN2CCC3(O)CCCCC3C2c2ccc(O)c(OC)c2)sc2c1CCCC2 INCHI=InChI=1S/C28H36N2O6S/c1-35-21-15-17(10-11-20(21)31)25-19-8-5-6-12-28(19,34)13-14-30(25)16-23(32)29-26-24(27(33)36-2)18-7-3-4-9-22(18)37-26/h10-11,15,19,25,31,34H,3-9,12-14,16H2,1-2H3,(H,29,32) INCHIAUX=ZXNGDFHZTPSPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109020 SCANS=6586 56.050091 4662.0 60.443218 2887.0 66.736977 3224.0 86.509666 3081.0 92.3806 3031.0 104.290108 3964.0 118.66153 3328.0 134.096512 6436.0 136.111618 4177.0 136.208405 3442.0 137.059677 61440.0 159.041916 13245.0 187.656616 3217.0 229.122116 6973.0 230.024902 10976.0 243.136749 5454.0 247.133301 4640.0 248.164871 6255.0 272.164368 84666.0 290.174622 280796.0 312.156189 109785.0 519.192078 156515.0 533.615601 3545.0 551.218079 1737932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109021 PEPMASS=258.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-chloroacetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCl)cc1OC INCHI=InChI=1S/C12H16ClNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15) INCHIAUX=WWBJEBQJHYKQHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109021 SCANS=6587 60.486961 2560.0 63.0396 2494.0 79.05471 14368.0 82.390244 2967.0 87.106453 3058.0 91.054443 3799.0 103.054352 15439.0 104.942589 2858.0 105.070023 101042.0 107.049583 3889.0 118.040916 4456.0 119.049217 3997.0 120.021156 16877.0 120.057373 14223.0 121.065033 11090.0 127.053329 3282.0 133.064835 108376.0 133.075851 4525.0 134.072861 52852.0 135.044327 15379.0 135.080246 52813.0 137.097031 4583.0 149.061493 4456.0 150.067627 584764.0 150.090942 23054.0 164.54274 3215.0 165.091141 6491006.0 165.643051 3886.0 209.036957 17950.0 209.573471 3304.0 214.422119 3496.0 220.683319 3854.0 226.062561 37241.0 241.062195 84830.0 258.089081 511615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109022 PEPMASS=280.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-chloroacetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCl)cc1OC INCHI=InChI=1S/C12H16ClNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15) INCHIAUX=WWBJEBQJHYKQHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109022 SCANS=6588 57.01273 2170.0 83.59742 2585.0 118.653221 2082.0 129.234863 2339.0 131.182007 2492.0 165.090622 4378.0 170.580872 2366.0 188.509262 2385.0 194.117508 5396.0 236.383896 2383.0 280.070892 1751914.0 280.130249 53411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109023 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-7-4-8-11-12(10)13(17)14(18)15(19-11)9-5-2-1-3-6-9/h1-8,16,18H INCHIAUX=QHYWQIVTVQAKQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109023 SCANS=6589 51.58519 2520.0 55.48333 2487.0 65.593941 2624.0 82.380463 2823.0 83.085876 2662.0 93.036613 4061.0 95.479019 2536.0 105.033524 18408.0 109.290359 2601.0 127.28685 2752.0 137.0233 40746.0 149.023422 35436.0 153.069595 4489.0 180.575851 2898.0 181.064484 2987.0 199.075439 19360.0 218.002411 2510.0 254.007996 4588.0 255.064911 5737933.0 256.127167 2978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109024 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-7-4-8-11-12(10)13(17)14(18)15(19-11)9-5-2-1-3-6-9/h1-8,16,18H INCHIAUX=QHYWQIVTVQAKQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109024 SCANS=6590 82.392601 2636.0 116.928543 15787.0 165.070877 22066.0 171.237015 2181.0 195.044891 44015.0 197.060684 104643.0 208.052734 17012.0 209.060867 14848.0 224.047775 10715.0 225.055695 48335.0 253.050674 542677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109025 PEPMASS=315.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-bromophenyl)-4-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Br)cc2)c(=O)oc2ccccc12 INCHI=InChI=1S/C16H11BrO2/c1-10-13-4-2-3-5-14(13)19-16(18)15(10)11-6-8-12(17)9-7-11/h2-9H,1H3 INCHIAUX=DVTCIAWPGXYKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109025 SCANS=6591 50.3675 2890.0 52.961571 3091.0 82.394272 4184.0 100.14077 3114.0 111.476967 2988.0 115.054138 5018.0 131.048843 7048.0 165.070236 13953.0 177.027527 2744.0 178.079071 4173.0 179.085815 20558.0 180.093018 71720.0 180.964035 4353.0 191.085678 42972.0 192.092972 194852.0 207.079742 64339.0 208.087906 791695.0 214.73172 3197.0 219.082077 4023.0 235.074921 882221.0 236.082642 133640.0 259.012329 21210.0 287.007721 4248.0 313.561279 5823.0 313.991241 4963.0 315.000641 7068901.0 316.451111 4208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109026 PEPMASS=336.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-bromophenyl)-4-methylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Br)cc2)c(=O)oc2ccccc12 INCHI=InChI=1S/C16H11BrO2/c1-10-13-4-2-3-5-14(13)19-16(18)15(10)11-6-8-12(17)9-7-11/h2-9H,1H3 INCHIAUX=DVTCIAWPGXYKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109026 SCANS=6592 67.928551 2266.0 73.950058 2040.0 80.948067 8222.0 121.772682 2668.0 152.908173 2236.0 172.737762 2087.0 203.938965 2469.0 336.982635 175478.0 337.233704 3735.0 354.99353 2996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109027 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Chrysoeriol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 INCHIAUX=SCZVLDHREVKTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109027 SCANS=6593 67.967583 2624.0 73.949501 3036.0 91.970467 2645.0 92.375107 2928.0 97.756607 2661.0 104.281593 2781.0 125.111526 2668.0 135.466446 2782.0 151.003479 2942.0 171.69603 2738.0 184.950394 6218.0 189.391525 2940.0 230.956528 3487.0 235.347687 2762.0 256.037415 152247.0 270.048309 3402.0 283.026062 3682.0 284.032745 1649064.0 297.704193 4171.0 298.044067 21577.0 299.056152 2853581.0 300.421417 2597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109028 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chrysoeriol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 INCHIAUX=SCZVLDHREVKTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109028 SCANS=6594 55.148701 3172.0 58.210491 3318.0 113.47097 3727.0 118.628143 3667.0 136.185699 5309.0 153.018982 15755.0 185.366989 4406.0 212.022507 4267.0 234.757889 4015.0 248.61615 3565.0 258.052063 119238.0 273.073151 5227.0 284.070587 4002.0 286.046814 2694181.0 299.723541 14712.0 300.061188 15071.0 301.070251 14269064.0 302.426727 13988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109029 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chrysoeriol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 INCHIAUX=SCZVLDHREVKTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109029 SCANS=6595 50.47356 3153.0 64.99472 3447.0 66.572006 3388.0 73.94313 3388.0 82.38633 2951.0 104.274529 3654.0 118.458923 3216.0 118.640587 4289.0 153.018433 4701.0 185.291153 3742.0 258.052002 79185.0 286.046814 1852114.0 299.055725 4330.0 299.707703 4304.0 300.063263 5632.0 301.070221 10833347.0 302.439545 7555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109030 PEPMASS=599.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Chrysoeriol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 INCHIAUX=SCZVLDHREVKTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109030 SCANS=6596 60.538651 3019.0 61.447399 2448.0 61.98431 2795.0 66.743973 3290.0 73.954376 3279.0 78.058037 2716.0 82.399841 3218.0 92.37928 3403.0 124.364197 2386.0 143.007248 2898.0 208.406906 10469.0 281.937378 2784.0 284.034485 27525.0 299.056 94673.0 501.349365 3567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109031 PEPMASS=443.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=NCc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-17(14-21(30-2)22(20)31-3)23(27)26-19-12-8-7-11-18(19)24(28)25-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27) INCHIAUX=QWRKJDKSNXUZOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109031 SCANS=6597 60.713329 3459.0 72.925903 3490.0 91.053833 5274.0 138.088486 4868.0 178.912186 4014.0 248.092102 4153.0 296.194885 4831.0 381.119965 8376.0 399.127472 4304.0 425.144012 4713.0 427.128235 4573.0 428.131927 26102.0 440.754974 7178.0 443.156586 13706548.0 445.575073 8462.0 445.639709 4288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109032 PEPMASS=421.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=NCc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-17(14-21(30-2)22(20)31-3)23(27)26-19-12-8-7-11-18(19)24(28)25-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27) INCHIAUX=QWRKJDKSNXUZOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109032 SCANS=6598 58.160858 2825.0 61.01088 3386.0 65.039009 3500.0 66.469673 3360.0 67.42598 2799.0 73.933929 3264.0 76.22126 3550.0 79.05423 24885.0 81.033997 5937.0 81.070129 12962.0 91.054268 193494.0 101.943657 2972.0 104.259338 4465.0 108.080582 199959.0 109.064468 16668.0 113.02272 7113.0 122.036133 7403.0 124.051613 22070.0 128.046326 16041.0 129.906113 3345.0 130.607315 3147.0 131.300888 3399.0 139.075134 63188.0 141.018341 17684.0 142.360626 3475.0 143.069519 3673.0 146.023438 979148.0 152.046524 69129.0 156.041489 31345.0 170.083755 3766.0 195.064865 3115740.0 220.589844 4058.0 226.951431 6441.0 240.069839 4128.0 268.059814 23721.0 284.056763 6449.0 299.078369 21515.0 312.666351 5423.0 314.101318 5931498.0 315.544861 6526.0 413.91391 3912.0 421.173248 30897.0 421.247894 4708.0 421.329071 4893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109033 PEPMASS=419.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=NCc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-17(14-21(30-2)22(20)31-3)23(27)26-19-12-8-7-11-18(19)24(28)25-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27) INCHIAUX=QWRKJDKSNXUZOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109033 SCANS=6599 68.560677 3035.0 111.443977 2848.0 114.940331 3131.0 118.992401 37476.0 134.570694 2834.0 137.024551 5260.0 137.996704 4705.0 153.019089 66736.0 153.055466 33094.0 168.989197 12445.0 183.030502 5676.0 192.989395 2902.0 211.061691 14030.0 211.174286 4054.0 220.983841 3777.0 223.08815 6953.0 224.095444 19154.0 232.984756 4131.0 233.071442 16896.0 242.986694 4895.0 250.073746 20227.0 251.082703 68267.0 254.987564 3914.0 255.053406 4827.0 256.060974 27019.0 266.983826 5994.0 270.077484 44595.0 271.084503 19754.0 282.062347 21698.0 282.9823 6225.0 284.054291 3126.0 286.107605 15777.0 300.123352 5402.0 304.9823 19178.0 312.088562 4292.0 314.105072 3386.0 327.113617 17109.0 332.978027 35591.0 340.082397 3679.0 341.09259 35263.0 343.108856 12440.0 354.979095 33967.0 356.079834 22846.0 370.095276 12152.0 370.975372 33419.0 371.102753 160848.0 375.135223 3903.0 378.978943 38033.0 385.119324 73420.0 388.105865 3678.0 389.1138 231088.0 390.979309 6105.0 398.974487 63040.0 401.150604 32758.0 403.131042 16779.0 404.137787 67045.0 418.976166 392636.0 419.160767 2481045.0 809.228271 2987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109034 PEPMASS=455.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=NCc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-17(14-21(30-2)22(20)31-3)23(27)26-19-12-8-7-11-18(19)24(28)25-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27) INCHIAUX=QWRKJDKSNXUZOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109034 SCANS=6600 73.955307 2890.0 82.402832 2779.0 92.383797 2855.0 112.985352 13016.0 136.216568 3335.0 153.017899 3086.0 192.9879 2998.0 208.440765 5282.0 208.464096 4940.0 242.985489 2837.0 254.98642 5371.0 255.453354 2504.0 282.674683 3729.0 304.981659 22280.0 358.800873 3222.0 368.97876 3269.0 370.098969 2794.0 370.974426 12912.0 371.101349 21491.0 385.119446 3379.0 389.11499 19106.0 390.97995 2955.0 393.395477 2699.0 404.136292 11172.0 412.840118 2879.0 414.977386 4001.0 419.160919 354554.0 434.97995 5871.0 454.975922 50319.0 647.3479 2888.0 721.078247 2724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109035 PEPMASS=341.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-butyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbo nitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C18H20N4O3/c1-3-4-5-12-16-15(10-6-7-13(23)14(8-10)24-2)11(9-19)17(20)25-18(16)22-21-12/h6-8,15,23H,3-5,20H2,1-2H3,(H,21,22) INCHIAUX=DXYBBQYHWQUFRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109035 SCANS=6601 57.070591 2782.0 92.373711 3667.0 104.280907 3831.0 107.547333 3273.0 111.054764 6211.0 121.492577 2970.0 123.09124 10378.0 124.051407 11759.0 126.092247 3157.0 137.059509 11605.0 139.086929 3400.0 141.101822 15303.0 144.043945 3970.0 151.086319 77310.0 161.045792 15162.0 165.090927 4453.0 166.09729 11588.0 173.070084 4181.0 175.059875 4814.0 176.071259 4370.0 185.383072 3302.0 192.064774 18403.0 192.112656 23973.0 201.06575 31192.0 204.093506 2821.0 217.108109 330558.0 219.075775 54938.0 233.09108 13678.0 234.099243 18888.0 243.112564 16067.0 245.129211 6717.0 258.111938 28620.0 259.14325 3497.0 260.114899 19351.0 261.121796 4073.0 275.138367 2257058.0 276.146515 52229.0 285.504456 2858.0 299.127319 4945.0 301.139557 5267.0 314.149017 72859.0 324.132324 6462.0 327.715912 2804.0 341.160034 2324875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109036 PEPMASS=339.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-butyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbo nitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C18H20N4O3/c1-3-4-5-12-16-15(10-6-7-13(23)14(8-10)24-2)11(9-19)17(20)25-18(16)22-21-12/h6-8,15,23H,3-5,20H2,1-2H3,(H,21,22) INCHIAUX=DXYBBQYHWQUFRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109036 SCANS=6602 52.969219 2132.0 53.6474 2092.0 58.870899 2523.0 65.014053 22542.0 75.875137 2175.0 82.398659 2897.0 104.288986 2917.0 111.111671 2276.0 114.698357 2188.0 172.038437 2326.0 215.093735 25334.0 228.239227 2680.0 258.102295 11167.0 259.10849 17823.0 273.125366 4847.0 281.067657 2819.0 282.074402 3243.0 323.115021 25232.0 324.12262 102431.0 339.146088 630049.0 363.235748 2720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109037 PEPMASS=351.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-bromophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccc(Br)cc2)c(OC)c1 INCHI=InChI=1S/C16H15BrO4/c1-20-12-8-14(19)16(15(9-12)21-2)13(18)7-10-3-5-11(17)6-4-10/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=UYYVLBUXWSTNAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109037 SCANS=6603 75.04435 5888.0 78.33844 3718.0 83.860741 3715.0 85.084511 3019.0 89.039162 5782.0 90.046478 7464.0 90.9767 8620.0 92.388992 4274.0 109.064774 6507.0 111.04406 4255.0 118.04126 298812.0 121.829781 3814.0 122.036713 3704.0 124.05204 4895.0 124.580017 3559.0 125.059418 6390.0 137.059601 27988.0 140.045547 3511.0 145.643051 4224.0 149.059494 16113.0 153.054596 6770.0 154.062088 26347.0 155.070129 208462.0 163.039658 5288.0 164.047043 25613.0 166.077774 5799.0 167.053665 8618.0 167.07019 522042.0 168.964615 4626516.0 177.054413 55322.0 181.049347 390196.0 182.942688 26624.0 192.964828 4429.0 194.072739 4675.0 195.064499 43597.0 195.081161 14721.0 196.958878 48974.0 198.103256 4784.0 209.990402 4761.0 211.075394 46021.0 224.082184 3560.0 225.090164 44275.0 226.098434 67595.0 237.092407 4463.0 239.069992 45044.0 253.086197 36650.0 254.093384 229525.0 272.990845 42758.0 275.005249 7832.0 277.026978 4492.0 286.970184 13684.0 287.002014 3774.0 289.990784 5937.0 291.000732 8302.0 301.993195 50746.0 302.964691 211507.0 305.016663 660624.0 317.988068 1442532.0 318.996674 4130.0 333.011566 2363815.0 351.022125 7333371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109038 PEPMASS=349.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-bromophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccc(Br)cc2)c(OC)c1 INCHI=InChI=1S/C16H15BrO4/c1-20-12-8-14(19)16(15(9-12)21-2)13(18)7-10-3-5-11(17)6-4-10/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=UYYVLBUXWSTNAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109038 SCANS=6604 56.689152 2161.0 68.273239 2424.0 72.312408 2466.0 78.084099 2371.0 78.918694 158626.0 79.339363 2161.0 105.034576 2479.0 124.016563 2431.0 137.024033 3860.0 138.032288 24151.0 153.055557 56367.0 165.018921 58446.0 179.035721 3875.0 194.944839 38779.0 211.196869 2453.0 216.989563 4142.0 282.983124 5217.0 304.983551 5982.0 318.960358 3497.0 328.984589 13523.0 333.985809 5049.0 349.00885 970993.0 357.829193 2596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109039 PEPMASS=363.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-6-8-16(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)26-11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PLJXLEGHOLUORM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109039 SCANS=6605 51.023411 2947.0 53.039082 3364.0 79.054428 32630.0 99.073486 2563.0 103.047707 2926.0 103.053841 23465.0 105.069862 2478509.0 109.863319 3125.0 127.611732 2596.0 130.800659 3270.0 191.05896 2690.0 193.731079 3155.0 212.324432 3388.0 259.065826 11185.0 271.064545 5894.0 275.19812 4554.0 334.460876 3345.0 345.202423 3629.0 353.667572 3113.0 363.126862 2277518.0 363.212158 67086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109040 PEPMASS=385.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-6-8-16(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)26-11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PLJXLEGHOLUORM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109040 SCANS=6606 63.739288 2542.0 87.16745 2701.0 88.544182 2444.0 92.801826 2513.0 94.124741 2638.0 96.307053 2831.0 112.089996 2403.0 127.012207 16566.0 133.413757 2573.0 156.449966 2480.0 157.895737 2493.0 157.94899 2697.0 213.460541 3120.0 279.030548 95400.0 280.003296 3416.0 280.03833 139469.0 385.108948 2113228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109041 PEPMASS=361.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-6-8-16(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)26-11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PLJXLEGHOLUORM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109041 SCANS=6607 57.97514 13342.0 61.98838 2623.0 62.330711 2412.0 66.469704 2262.0 68.160713 2329.0 68.995323 12399.0 70.227119 2232.0 112.985649 33448.0 118.992157 5198.0 124.360252 2350.0 129.957336 2553.0 130.993576 2491.0 136.228546 2639.0 138.455383 2491.0 146.987198 6124.0 155.061325 14757.0 162.982712 3347.0 196.984314 3428.0 197.059769 12026.0 198.067719 2688.0 210.109131 2811.0 225.078171 76075.0 240.973999 4680.0 254.98732 5764.0 255.034576 27553.0 256.042694 672506.0 291.615601 2528.0 292.984619 5926.0 294.981964 10020.0 312.55249 2574.0 320.978607 12950.0 340.984406 18675.0 360.975616 62761.0 361.113098 642043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109042 PEPMASS=377.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-methylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C22H20N2O4/c1-13-5-7-14(8-6-13)16-11-18(24-22(25)17(16)12-23)15-9-19(26-2)21(28-4)20(10-15)27-3/h5-11H,1-4H3,(H,24,25) INCHIAUX=LJHWHJIZCYEPIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109042 SCANS=6608 79.435112 2976.0 92.386299 4561.0 93.84729 3294.0 153.053665 3764.0 153.879272 3322.0 211.085419 5942.0 240.007965 3744.0 261.100739 5838.0 273.101624 13903.0 277.09552 5114.0 285.104462 7624.0 286.108368 7518.0 287.081451 15912.0 287.116821 84158.0 288.126038 64001.0 290.102875 5668.0 298.110474 7954.0 299.084564 4372.0 301.097198 33639.0 303.110016 23736.0 313.095581 6057.0 314.103943 53233.0 315.076141 10248.0 315.111603 174053.0 316.119873 172771.0 317.12735 13091.0 318.09906 5677.0 319.107452 76994.0 326.104065 54600.0 327.114319 5372.0 328.121429 6288.0 329.091125 72219.0 330.097595 19144.0 331.107147 493379.0 332.114807 6292.0 333.082825 6564.0 333.122467 102670.0 343.107422 184392.0 344.115082 326713.0 345.081909 5208.0 345.123779 36748.0 346.090179 6474.0 346.130707 29106.0 347.101959 628461.0 348.109375 12953.0 361.117676 227232.0 362.125488 60468.0 377.148926 7257843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109043 PEPMASS=375.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-methylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C22H20N2O4/c1-13-5-7-14(8-6-13)16-11-18(24-22(25)17(16)12-23)15-9-19(26-2)21(28-4)20(10-15)27-3/h5-11H,1-4H3,(H,24,25) INCHIAUX=LJHWHJIZCYEPIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109043 SCANS=6609 53.168381 2761.0 56.025509 2328.0 56.607399 2531.0 59.30975 2906.0 69.314598 2631.0 73.965874 2900.0 102.957024 19843.0 106.412231 2959.0 112.985237 3373.0 134.049026 2845.0 136.24295 3166.0 138.937454 2926.0 142.991928 5181.0 154.942596 2815.0 158.986465 3108.0 170.352753 2967.0 180.989761 6484.0 208.984009 14446.0 222.408005 3104.0 238.93222 5279.0 242.986343 16356.0 270.091309 2978.0 286.075134 5012.0 286.110443 4195.0 287.083038 5232.0 290.070465 3659.0 302.069397 91242.0 302.105835 4485.0 304.981689 5211.0 306.064636 2852.0 308.978912 17204.0 313.098907 3591.0 314.069977 4164.0 314.105835 9950.0 315.078857 24021.0 316.086304 4817.0 317.092896 41093.0 327.077606 52635.0 329.094696 4708.0 330.065094 61295.0 330.98111 17779.0 331.109192 42633.0 341.090149 4516.0 342.099792 10529.0 345.088287 955764.0 354.979736 69401.0 359.104248 87677.0 360.111969 238803.0 374.090637 5420.0 374.989014 86508.0 375.135468 2460201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109044 PEPMASS=399.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-methylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C22H20N2O4/c1-13-5-7-14(8-6-13)16-11-18(24-22(25)17(16)12-23)15-9-19(26-2)21(28-4)20(10-15)27-3/h5-11H,1-4H3,(H,24,25) INCHIAUX=LJHWHJIZCYEPIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109044 SCANS=6610 64.248329 2702.0 79.669113 2697.0 92.365532 2550.0 136.214798 3673.0 136.226395 2927.0 172.075638 15019.0 365.176514 3274.0 368.410889 3203.0 399.131012 3069983.0 417.140625 12664.0 440.156677 52301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109045 PEPMASS=751.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-methylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C22H20N2O4/c1-13-5-7-14(8-6-13)16-11-18(24-22(25)17(16)12-23)15-9-19(26-2)21(28-4)20(10-15)27-3/h5-11H,1-4H3,(H,24,25) INCHIAUX=LJHWHJIZCYEPIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109045 SCANS=6611 59.949348 3282.0 73.334869 3330.0 83.164703 3219.0 104.303261 4782.0 120.430542 3743.0 140.426743 2936.0 149.516434 3063.0 150.255997 3356.0 217.562378 3769.0 252.695419 3798.0 302.067505 4151.0 303.256287 9449.0 317.094055 3799.0 327.077576 5470.0 330.065704 6262.0 331.109283 11975.0 345.088379 236892.0 345.509186 3127.0 359.104065 20101.0 360.112701 82059.0 374.092987 5213.0 375.135529 974952.0 433.833221 3651.0 604.910278 3907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109046 PEPMASS=398.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1F INCHI=InChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CUESTXISHWZOQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109046 SCANS=6612 50.838211 2486.0 53.00753 2447.0 56.847511 2214.0 57.310188 2488.0 62.70507 2515.0 65.998207 413071.0 66.357224 2555.0 112.040413 1437285.0 117.034378 14049.0 123.852226 2751.0 126.169479 2912.0 136.234894 2457.0 161.024338 733747.0 183.52977 2557.0 352.042328 34301.0 378.078735 13868.0 398.084167 133511.0 398.142761 4560.0 407.19397 2933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109047 PEPMASS=400.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1F INCHI=InChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CUESTXISHWZOQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109047 SCANS=6613 66.746727 3136.0 68.013191 7239.0 82.4039 3084.0 86.023613 77773.0 104.292648 3996.0 114.054649 121439.0 121.02784 27812.0 141.01387 14223.0 163.038467 361740.0 166.045868 82039.0 167.029694 11887.0 191.031189 3536.0 191.065445 12422.0 192.024277 13942.0 207.028091 7221.0 209.024551 3904.0 210.036423 3412.0 214.049271 30058.0 219.060547 71870.0 230.080368 3068.0 240.028275 318041.0 258.038574 50490.0 267.044128 401480.0 281.054382 2892.0 286.069977 522326.0 287.050385 1732244.0 300.477783 3515.0 326.059235 3484.0 328.075592 4076.0 334.048035 23616.0 354.055908 993780.0 400.097626 1064738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109048 PEPMASS=422.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1F INCHI=InChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CUESTXISHWZOQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109048 SCANS=6614 54.755878 2289.0 74.604042 2505.0 75.91925 3147.0 82.468872 2420.0 91.036003 3071.0 102.320259 2483.0 119.754021 2394.0 136.036514 106621.0 234.390182 2379.0 244.677002 2682.0 267.044403 20960.0 307.03714 12505.0 309.032837 4988.0 357.843018 2908.0 376.034454 3238.0 422.07962 1481212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109049 PEPMASS=797.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1F INCHI=InChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CUESTXISHWZOQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109049 SCANS=6615 56.923191 3388.0 65.9981 151308.0 92.394669 3363.0 95.441856 3482.0 97.578819 3171.0 109.287811 2915.0 109.994507 3114.0 112.040314 387777.0 126.401978 3464.0 136.23584 3976.0 161.024353 256101.0 174.956085 3948.0 209.331451 15248.0 246.886475 4046.0 283.264557 3578.0 301.600922 3473.0 352.042725 17450.0 367.258759 3729.0 398.084259 354501.0 439.798584 4028.0 493.706329 3588.0 533.484497 3498.0 770.419128 3799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109050 PEPMASS=394.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid, hydrate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27) INCHIAUX=GZLRNTMXOXBIRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109050 SCANS=6616 52.731758 3831.0 65.039078 20168.0 89.039146 6448.0 91.054398 2621498.0 104.034111 16705.0 105.033531 21874.0 117.033958 6347.0 118.065208 5031.0 119.072342 4490.0 122.060097 51792.0 132.081116 5430.0 134.059647 4544.0 135.043884 39906.0 135.067902 5153.0 136.075348 18177.0 146.036346 4751.0 146.059753 6030.0 147.043976 22036.0 148.075562 26034.0 150.054916 399838.0 152.071259 4498.0 153.069977 5592.0 163.062592 24457.0 164.070572 46496.0 165.069794 5649.0 166.077606 31308.0 167.084854 8012.0 178.077789 69659.0 179.084763 30587.0 181.101059 490255.0 184.111908 5533.0 187.885712 3895.0 195.079437 5644.0 197.058945 20169.0 198.068726 5531.0 199.0755 17057.0 205.065125 9999.0 206.072556 84766.0 211.55896 4950.0 212.106674 32757.0 213.089584 15330.0 222.091187 135963.0 223.074783 86121.0 223.09906 89022.0 224.083221 106677.0 224.107544 18089.0 227.06958 9038.0 240.100952 55427.0 241.109375 137735.0 286.107025 8010.0 304.117218 7006.0 330.149384 4718.0 332.164093 8620865.0 333.745178 7187.0 373.191162 80039.0 376.153564 289450.0 394.169281 32869.0 394.216949 5411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109051 PEPMASS=392.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid, hydrate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27) INCHIAUX=GZLRNTMXOXBIRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109051 SCANS=6617 72.008667 2567872.0 74.02433 2167301.0 99.009888 3762.0 102.019409 5237.0 106.029556 4060.0 118.658234 3752.0 136.016205 429341.0 137.024063 5438.0 148.040039 320128.0 153.019043 7995.0 166.050385 67166.0 183.080856 31200.0 193.014282 6593.0 198.070358 5290.0 209.07431 7381.0 211.07637 42665.0 223.078568 4666.0 225.055252 13976.0 226.063248 122174.0 226.086349 7855.0 227.071075 913520.0 238.086182 3469.0 239.094727 152782.0 240.102814 31996.0 256.098175 26688.0 301.095184 6947.0 303.247803 4843.0 317.118073 92865.0 330.149841 5547.0 392.150604 7325925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109052 PEPMASS=376.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid, hydrate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27) INCHIAUX=GZLRNTMXOXBIRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109052 SCANS=6618 65.038986 36880.0 89.038773 3985.0 91.054337 2810061.0 94.064758 3652.0 105.03299 4064.0 106.065086 22738.0 108.080673 11030.0 119.072807 3631.0 122.059807 40841.0 124.490318 3791.0 132.044342 34723.0 132.080551 5534.0 134.059814 15987.0 135.043915 20690.0 136.075989 5651.0 147.044189 15639.0 148.07637 5479.0 150.05484 223513.0 152.070404 7604.0 153.06958 5575.0 159.129761 3386.0 162.055084 6152.0 163.062317 12807.0 164.070312 31029.0 165.069626 11483.0 166.077393 58797.0 167.085297 3884.0 170.096588 6333.0 178.077438 31181.0 179.085464 25753.0 181.100998 513162.0 194.042496 2963.0 195.079605 4859.0 196.111526 6931.0 197.058533 6217.0 197.095184 3660.0 206.07309 24489.0 207.082001 3821.0 209.059647 3214.0 211.074326 14966.0 212.106461 22446.0 222.091293 46047.0 223.075012 42721.0 223.098969 23847.0 224.082718 24422.0 224.106705 13613.0 225.091858 4134.0 238.086487 5071.0 239.094727 12937.0 240.101364 40573.0 241.109222 124839.0 249.614395 3721.0 269.130371 3779.0 284.142761 3965.0 286.15686 4209.0 301.122559 36651.0 302.153778 5953.0 304.170929 23173.0 314.153625 5100.0 330.14801 66836.0 332.163879 2771944.0 333.741974 3615.0 335.173889 12672.0 348.876312 2957.0 358.1427 4678.0 359.125061 6466.0 373.19104 20091.0 376.153442 1454381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109053 PEPMASS=785.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid, hydrate CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27) INCHIAUX=GZLRNTMXOXBIRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109053 SCANS=6619 65.525574 2900.0 72.00885 115302.0 74.024544 140348.0 92.373268 3581.0 92.383369 3215.0 92.390022 3287.0 118.66111 3381.0 122.833107 3041.0 136.016541 34267.0 148.040314 25483.0 220.914413 3260.0 226.061356 4654.0 227.070755 39571.0 306.398193 3357.0 392.150452 1129455.0 505.713867 3597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109054 PEPMASS=243.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109054 SCANS=6620 78.958839 86362768.0 96.969551 2148031.0 103.534729 143730.0 150.980667 250012.0 157.95224 173342.0 174.95575 161633.0 197.022217 240418.0 213.251694 142708.0 225.053513 769618.0 243.063889 32693796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109055 PEPMASS=267.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109055 SCANS=6621 54.047451 9037.0 57.42794 7675.0 65.291573 8339.0 73.0289 73774.0 73.602943 9398.0 76.838158 9043.0 92.358047 9477.0 95.010712 17021.0 101.060173 52999.0 104.266548 10283.0 120.96627 457982.0 123.041847 2460064.0 141.052322 44841.0 148.99736 123831.0 174.976639 228852.0 221.018433 2610386.0 239.027954 15809.0 252.866394 9256.0 267.060333 253351.0 288.947693 9143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109056 PEPMASS=487.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109056 SCANS=6622 59.793041 5681.0 64.963287 5888.0 78.958839 1919133.0 96.969391 57590.0 100.679176 6769.0 111.396698 6581.0 129.4487 6766.0 225.053528 9992.0 243.064041 3931967.0 321.879333 5838.0 323.029785 13030.0 487.134979 111615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109057 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=theobromine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109057 SCANS=6623 67.029938 199450.0 69.045517 264018.0 72.994751 118468.0 88.851143 124141.0 92.358017 125901.0 93.129921 133381.0 96.056053 766954.0 108.055893 1318118.0 110.071571 1356907.0 122.059067 214248.0 135.066391 1649738.0 137.070923 248490.0 137.082275 5141549.0 138.066269 4838833.0 163.061295 2115461.0 181.072113 131072680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109058 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=theobromine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109058 SCANS=6624 65.698769 2864.0 67.029358 30735.0 69.04509 51704.0 70.942169 5650.0 72.856003 2794.0 83.060387 5644.0 86.695396 3460.0 88.95224 3457.0 92.380821 3442.0 94.039864 7629.0 96.049316 4457.0 96.055656 75719.0 108.055511 119312.0 110.071243 155165.0 110.568123 2541.0 111.968086 5606.0 118.655724 3404.0 122.058891 36853.0 135.054657 6430.0 135.066345 203238.0 137.082108 544491.0 138.066071 393085.0 156.078445 3939.0 157.972778 6813.0 163.061295 176386.0 166.047974 6043.0 174.985458 4702.0 175.984329 6431.0 181.071777 10996042.0 181.701477 4702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109059 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=theobromine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109059 SCANS=6625 56.96529 4467.0 58.853588 3174.0 61.0112 3184.0 62.018711 4051.0 63.006981 3989.0 65.9217 2746.0 67.029388 2320.0 69.045197 2638.0 70.942123 3205.0 71.95208 5951.0 79.021469 11921.0 84.959869 1693226.0 89.940117 4401.0 90.947792 4028.0 94.321503 2619.0 96.055717 12246.0 102.970139 232555.0 104.930733 2690.0 108.05587 11069.0 110.071167 23498.0 111.968063 5368.0 118.633873 3170.0 120.980499 46540.0 122.940941 5648.0 125.961609 3533.0 125.985977 10496.0 130.972015 3400.0 134.978302 30039.0 135.066437 23619.0 136.95256 10187.0 137.082275 90219.0 138.066071 91829.0 138.990784 3896.0 139.96312 4474.0 139.976181 3235.0 143.996246 3417.0 147.950546 4895.0 149.965805 4135.0 152.951126 46753.0 152.989166 19814.0 157.011063 11537.0 157.973846 5400.0 158.012787 4308.0 162.97345 487138.0 163.060898 29653.0 170.961472 18236.0 175.98468 3991.0 180.98407 837381.0 181.071823 2356472.0 198.994446 74826.0 203.999847 19822.0 223.032349 4303.0 374.345703 2798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109060 PEPMASS=388.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-3-5-11(18)6-4-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VSHXMIBZVBYIMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109060 SCANS=6626 50.472321 3017.0 69.03389 127701.0 77.990143 3293.0 81.576057 3549.0 82.707458 3253.0 92.388077 3807.0 98.277657 3100.0 102.761101 3437.0 110.584427 3717.0 118.66893 4090.0 137.015091 3457.0 138.010468 683155.0 138.994614 16039.0 179.035995 3711.0 183.033432 364208.0 206.036682 7288460.0 208.220703 5778.0 208.243866 6434.0 247.063766 36676.0 388.0625 2943429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109061 PEPMASS=410.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-3-5-11(18)6-4-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VSHXMIBZVBYIMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109061 SCANS=6627 56.322338 2644.0 60.50325 3456.0 68.874474 2797.0 69.033913 7078.0 71.757088 3291.0 78.427757 2704.0 138.010727 50523.0 138.464661 2829.0 162.726181 2915.0 204.007645 190736.0 204.029282 6437.0 205.015488 454843.0 206.036667 310909.0 253.021622 12071.0 283.106598 3936.0 356.183777 4137.0 410.044617 4485590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109062 PEPMASS=386.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-3-5-11(18)6-4-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VSHXMIBZVBYIMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109062 SCANS=6628 57.97541 12900.0 90.780167 3256.0 126.625778 3113.0 138.01297 5381.0 147.031128 5954.0 149.046875 123960.0 170.085022 2890.0 179.00354 70545.0 180.011337 4143637.0 181.019104 992294.0 198.525894 2750.0 208.554733 13228.0 208.574966 3382.0 213.377487 3132.0 222.590744 3105.0 316.032562 5797.0 323.930359 2837.0 333.831146 3572.0 343.04245 15766.0 386.048645 835002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109063 PEPMASS=307.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2)c(OC)c1 INCHI=InChI=1S/C16H15ClO4/c1-20-12-8-14(19)16(15(9-12)21-2)13(18)7-10-3-5-11(17)6-4-10/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=DYISXICBFOMHBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109063 SCANS=6629 51.02359 3325.0 57.760422 3399.0 57.83321 3266.0 60.550999 3226.0 65.416161 3059.0 66.729118 4315.0 73.93689 4340.0 75.044342 12920.0 77.277519 3972.0 88.704117 3707.0 89.038597 7088.0 90.976707 25779.0 92.353783 3709.0 98.999634 4379.0 104.714363 3168.0 107.835037 3198.0 109.064812 7685.0 118.627838 3801.0 121.064529 5461.0 125.01503 4620671.0 137.014511 7271.0 137.059769 26027.0 138.994247 26016.0 149.014572 24311.0 149.05954 21606.0 153.009766 139895.0 153.055283 5861.0 153.927994 3553.0 154.061981 24105.0 155.069901 231631.0 163.038712 5042.0 164.04631 48128.0 165.009552 4516.0 167.069916 576529.0 177.054245 66278.0 181.049088 312492.0 191.025436 8847.0 195.064346 62339.0 195.985474 3711.0 201.046219 6146.0 209.825974 7707.0 211.074997 7449.0 219.057892 3433.0 225.065247 3567.0 225.090332 24654.0 226.098099 36395.0 229.041077 50767.0 230.047592 4832.0 231.056152 7821.0 233.072495 7672.0 239.069687 19102.0 243.020309 3870.0 247.051392 23244.0 253.085297 8697.0 254.092712 180631.0 257.037903 5174.0 258.044403 48666.0 259.014404 104761.0 261.066925 791822.0 271.054443 4868.0 274.038208 1543864.0 275.045563 6439.0 279.07724 3764.0 289.061737 2597673.0 292.049164 4210.0 307.072113 7360767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109064 PEPMASS=305.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2)c(OC)c1 INCHI=InChI=1S/C16H15ClO4/c1-20-12-8-14(19)16(15(9-12)21-2)13(18)7-10-3-5-11(17)6-4-10/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=DYISXICBFOMHBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109064 SCANS=6630 62.30587 2414.0 64.475761 2261.0 118.660744 2537.0 125.015747 4915.0 138.031921 17849.0 146.961349 5080.0 150.995346 23357.0 153.055618 57026.0 159.544098 2336.0 165.019272 39999.0 174.955734 22466.0 179.034714 3454.0 247.01503 2876.0 275.011719 31229.0 290.036255 14409.0 304.9841 69276.0 305.058502 604886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109065 PEPMASS=236.619 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=puromycin CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(O)=NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109065 SCANS=6631 55.934799 18775.0 56.049999 16793.0 60.044708 4659.0 61.3848 3819.0 62.024189 4739.0 65.488853 2954.0 69.033813 65654.0 70.028999 3569.0 71.013138 41467.0 72.044762 15667.0 79.054443 17407.0 81.102982 3540.0 82.029022 17909.0 84.044518 21114.0 85.028519 16728.0 86.023697 15363.0 86.060181 7527.0 90.054863 29785.0 91.054024 35892.0 93.069771 14960.0 96.044403 5816.0 97.028389 58810.0 98.023697 25560.0 103.054047 16036.0 105.069847 108027.0 107.048653 6055.0 107.085121 5745.0 108.05735 11503.0 108.666603 3606.0 109.064453 7049.0 112.039131 14914.0 114.05481 7755.0 115.038803 13484.0 117.057358 4186.0 117.069862 4774.0 118.064957 342037.0 119.072433 18179.0 120.056862 300229.0 121.064697 415981.0 122.068077 16025.0 123.080208 44720.0 128.552597 4114.0 132.065292 5859.0 133.064697 194360.0 134.05957 13091.0 134.07106 3706.0 135.080231 1118384.0 136.075119 25457.0 136.08522 46196.0 137.059082 6964.0 140.033936 12654.0 140.876648 3627.0 147.080276 4433.0 149.058746 5036.0 150.091232 2808963.0 151.0755 10293.0 151.094543 128961.0 154.079285 8172.0 158.044495 33827.0 159.080154 6269.0 161.059448 500290.0 162.063293 27034.0 162.090775 11173.0 163.549774 6151.0 164.092926 5526416.0 164.638245 6262.0 165.096649 215418.0 174.090546 3430.0 175.075073 60410.0 176.070053 14028.0 176.107208 3619.0 177.075912 23531.0 178.08577 41243.0 181.671738 3703.0 183.911682 34167.0 189.088196 25108.0 192.087296 15186.0 192.103745 7492.0 201.922623 24808.0 202.086334 7757.0 203.937866 13265.0 205.084854 32307.0 206.103683 22816.0 207.099976 1462004.0 207.60144 186411.0 213.922287 180972.0 214.107635 326635.0 214.609161 47803.0 216.100159 3325.0 219.099716 101505.0 219.601059 5417.0 219.932465 4694.0 228.105057 1722499.0 228.606567 253967.0 231.932877 31046.0 232.097061 7809.0 234.111359 5356.0 236.618988 54104.0 236.936569 27851.0 237.11319 6853.0 246.109268 3856.0 248.113022 6895.0 250.106537 45897.0 262.12915 6922.0 264.121338 5259.0 292.117249 46296.0 293.130859 4395.0 295.150574 992056.0 296.153687 80338.0 305.134125 7176.0 321.129669 542890.0 322.131866 48303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109066 PEPMASS=472.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=puromycin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(O)=NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109066 SCANS=6632 66.739632 4391.0 69.033813 23733.0 72.044617 7672.0 74.546188 2973.0 84.044601 21596.0 86.060173 6432.0 90.055077 4840.0 96.044441 6406.0 97.028229 54167.0 100.039223 4730.0 114.054733 8093.0 115.039383 4412.0 121.064468 59422.0 124.039169 24876.0 132.065155 13712.0 135.0802 4960.0 142.049911 40676.0 150.091217 1666827.0 160.060196 252270.0 161.059616 7881.0 164.092911 1080939.0 178.085754 6522.0 178.391403 3302.0 178.411758 3002.0 182.490875 2994.0 188.078079 5863.0 192.102417 6056.0 215.90773 3481.0 232.096466 13595.0 264.123749 7978.0 274.105255 3576.0 281.149902 16281.0 291.133453 22000.0 292.11734 57102.0 301.006226 3767.0 309.143677 1886608.0 422.397949 3739.0 454.219635 17692.0 472.229431 2312325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109067 PEPMASS=470.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=puromycin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(O)=NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109067 SCANS=6633 69.903847 2835.0 71.024818 3205.0 91.157501 3150.0 103.560852 3195.0 103.90416 3396.0 104.301437 5227.0 136.228149 4066.0 147.054596 26454.0 162.078369 4420012.0 193.097595 3560.0 207.984833 9183.0 208.00766 5493.0 250.616058 2833.0 307.131561 24871.0 470.215332 1247646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109068 PEPMASS=506.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=puromycin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(O)=NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109068 SCANS=6634 50.519939 2324.0 55.048439 2844.0 60.547649 3807.0 69.619553 2653.0 75.31691 2671.0 75.927277 2907.0 81.815033 2682.0 92.39183 4029.0 94.733772 3609.0 96.954872 3083.0 104.301643 3345.0 162.07843 757708.0 185.081665 2683.0 268.967987 3114.0 307.128296 4827.0 470.215363 556109.0 506.191833 223214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109069 PEPMASS=288.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Methylbenzoic acid (octahydro-1H-quinolizine-1-yl)methyl ester CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1C(=O)OCC1CCCN2CCCCC12 INCHI=InChI=1S/C18H25NO2/c1-14-7-2-3-9-16(14)18(20)21-13-15-8-6-12-19-11-5-4-10-17(15)19/h2-3,7,9,15,17H,4-6,8,10-13H2,1H3 INCHIAUX=BKGMTYVUVOSNDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109069 SCANS=6635 50.433498 2621.0 50.96917 3069.0 53.580139 2578.0 58.065689 2985.0 78.553223 3399.0 79.054489 3905.0 84.081161 13198.0 91.054733 13194.0 93.070023 3865.0 96.081253 4709.0 98.096603 22189.0 109.286057 3096.0 116.914223 2756.0 119.049217 947126.0 124.112396 11301.0 152.143433 1237885.0 168.138474 11808.0 204.199966 3332.0 288.195618 7805453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109070 PEPMASS=327.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(C=CC(O)=NCc2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C17H14N2O5/c20-17(8-4-12-1-5-14(6-2-12)19(21)22)18-10-13-3-7-15-16(9-13)24-11-23-15/h1-9H,10-11H2,(H,18,20)/b8-4+ INCHIAUX=ZTWUFEUCLJMZBC-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109070 SCANS=6636 51.023739 80688.0 61.334511 14007.0 73.971893 17484.0 77.039001 101454.0 77.398987 16325.0 79.054604 205388.0 92.398827 18784.0 98.98423 20542.0 101.607941 16828.0 101.656326 15420.0 105.033173 85652.0 118.041458 19166.0 130.04126 291480.0 135.043915 65759700.0 139.23912 17408.0 146.035919 27922.0 172.674911 22269.0 176.034027 8841801.0 192.073685 14796.0 205.060593 990998.0 211.361252 27009.0 223.070709 31061.0 233.410507 18303.0 327.097351 1053635.0 327.141052 132874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109071 PEPMASS=371.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamid e CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(C=CC(O)=NCc2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C17H14N2O5/c20-17(8-4-12-1-5-14(6-2-12)19(21)22)18-10-13-3-7-15-16(9-13)24-11-23-15/h1-9H,10-11H2,(H,18,20)/b8-4+ INCHIAUX=ZTWUFEUCLJMZBC-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109071 SCANS=6637 51.42667 2317.0 54.398472 2170.0 75.620567 2297.0 82.420311 3648.0 118.686813 3201.0 121.029449 4917.0 124.784523 2473.0 133.017639 2694.0 133.029175 4431.0 136.040314 14981.0 136.243484 2955.0 146.02504 6150.0 148.040604 103884.0 148.054138 3600.0 161.780731 2820.0 168.997635 2526.0 175.026749 3859.0 176.035263 79304.0 202.052307 2789.0 203.656693 2325.0 208.025665 4862.0 216.988586 4410.0 221.42868 2513.0 234.913452 3134.0 242.987183 4013.0 244.983749 2732.0 253.075638 5582.0 264.066437 2967.0 265.071503 2851.0 266.98584 32157.0 282.077332 43312.0 282.983459 3616.0 286.993774 18166.0 287.110321 2666.0 304.983795 11451.0 306.998199 5935.0 325.083008 1079627.0 330.98407 10526.0 350.986359 4679.0 370.976349 49199.0 371.249146 21574.0 392.3591 2566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109072 PEPMASS=325.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(C=CC(O)=NCc2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C17H14N2O5/c20-17(8-4-12-1-5-14(6-2-12)19(21)22)18-10-13-3-7-15-16(9-13)24-11-23-15/h1-9H,10-11H2,(H,18,20)/b8-4+ INCHIAUX=ZTWUFEUCLJMZBC-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109072 SCANS=6638 57.992882 12433.0 58.029652 5136.0 67.019073 3205.0 68.995537 4422.0 74.134422 3158.0 77.003952 2854.0 93.034698 6804.0 96.045853 4821.0 97.480453 2835.0 104.01445 3506.0 111.00618 3608.0 116.014259 63231.0 117.034637 45768.0 118.030067 43287.0 118.684349 4723.0 120.045532 16668.0 121.029556 85015.0 122.024887 25030.0 123.008797 3776.0 133.016983 114616.0 133.029419 29927.0 134.024872 98374.0 134.036423 9639.0 136.040405 185357.0 146.024796 140513.0 146.037964 4514.0 146.987473 4422.0 147.033707 20999.0 147.044693 3458.0 148.040451 889748.0 149.048294 77791.0 150.05658 15144.0 153.067505 5572.0 159.03273 7051.0 160.040161 5789.0 160.127304 3297.0 164.034683 3641.0 172.039948 4776.0 173.047638 3023.0 174.019623 11384.0 174.056244 14056.0 175.027496 66023.0 176.035309 704650.0 188.035355 22404.0 189.030334 5468.0 190.014603 13673.0 190.03833 20203.0 192.030563 48247.0 192.989426 3625.0 195.080078 9770.0 196.081772 3904.0 202.051071 97927.0 204.988998 2936.0 208.025177 66764.0 221.79985 3176.0 223.076462 18608.0 252.066254 22030.0 253.074402 89708.0 254.082764 18848.0 254.987289 18745.0 258.980713 5783.0 264.067078 31575.0 265.074951 13832.0 280.061218 6246.0 280.982513 12727.0 282.077209 651418.0 295.077026 19766.0 297.054047 5469.0 297.087158 30470.0 304.983032 600592.0 310.049835 4533.0 324.991608 347033.0 325.08316 3248990.0 325.18399 146832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109073 PEPMASS=759.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nonactin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1 INCHI=InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- INCHIAUX=RMIXHJPMNBXMBU-QIIXEHPYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109073 SCANS=6639 56.82605 4120.0 57.77766 4088.0 71.797813 4179.0 78.621193 3703.0 82.824623 4061.0 89.359863 4283.0 91.840302 4512.0 97.957771 4674.0 98.408508 4066.0 103.234207 4215.0 104.294533 4707.0 118.664337 5324.0 136.220642 6130.0 138.127045 4193.0 207.098953 1237737.0 218.157288 5239.0 258.199707 4077.0 324.378357 4869.0 347.218903 85998.0 347.263977 6554.0 349.161835 7500.0 391.208313 2154581.0 531.329041 23042.0 575.318054 708444.0 715.435791 10523.0 754.0 6563.0 759.427917 8527526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109074 PEPMASS=737.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nonactin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1 INCHI=InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- INCHIAUX=RMIXHJPMNBXMBU-QIIXEHPYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109074 SCANS=6640 55.054729 26598.0 57.033981 10373.0 60.470169 5015.0 67.054581 285004.0 69.033829 359926.0 69.070259 51470.0 71.049438 65652.0 75.044373 110170.0 79.054283 21361.0 81.070007 56697.0 83.049438 49447.0 83.085701 154024.0 83.091187 8504.0 91.054283 36872.0 92.382927 6028.0 93.069931 871711.0 97.064659 66533.0 97.762787 4522.0 98.210457 4352.0 99.080406 24157.0 105.070122 9657.0 107.085457 28412.0 109.065033 6526.0 111.080353 1648746.0 119.082817 4390.0 121.064819 27133.0 121.101067 747641.0 123.080231 46519.0 125.059578 343311.0 125.070152 10937.0 129.091415 7377.0 131.085495 22319.0 139.111572 133302.0 139.121872 5046.0 143.07016 893870.0 149.095947 281930.0 149.109695 9597.0 165.090393 37769.0 167.106506 2833536.0 183.101257 120779.0 183.118423 7271.0 185.117004 4123137.0 203.127457 245578.0 243.057587 4557.0 287.148682 10816.0 295.189331 6422.0 309.168213 19406.0 327.178986 151206.0 327.222046 5936.0 333.204712 11228.0 349.199646 8017.0 351.215546 338562.0 367.212158 20315.0 369.22641 3173632.0 387.237366 76756.0 396.952148 5027.0 493.27948 29389.0 511.289062 52660.0 535.325195 100821.0 551.324341 6680.0 553.336243 1510834.0 571.345703 26100.0 695.399658 63307.0 719.436157 148610.0 737.445862 1355514.0 755.456482 86811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109075 PEPMASS=292.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,6-trimethoxy-7-nitro-3-hydroisobenzofuran-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c([N+](=O)[O-])c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C11H11NO7/c1-16-8-5-4-19-11(13)6(5)7(12(14)15)9(17-2)10(8)18-3/h4H2,1-3H3 INCHIAUX=JMAOAQFSDJMMJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109075 SCANS=6641 50.51001 2486.0 66.763168 2120.0 92.379837 2319.0 99.167824 2182.0 104.288521 2517.0 118.656723 2905.0 136.21315 2287.0 177.132202 2912.0 185.404358 2992.0 214.711136 2701.0 266.544464 2273.0 292.042511 906218.0 306.224396 2872.0 310.052307 13102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109076 PEPMASS=270.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,6-trimethoxy-7-nitro-3-hydroisobenzofuran-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c([N+](=O)[O-])c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C11H11NO7/c1-16-8-5-4-19-11(13)6(5)7(12(14)15)9(17-2)10(8)18-3/h4H2,1-3H3 INCHIAUX=JMAOAQFSDJMMJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109076 SCANS=6642 53.039101 3341.0 57.489849 2703.0 57.50132 2827.0 65.039032 2716.0 66.034309 2778.0 66.260063 2500.0 67.018112 4469.0 71.976112 2334.0 72.550697 2204.0 79.054161 3849.0 80.049767 3728.0 82.028954 4456.0 82.409843 3444.0 83.013496 7270.0 83.049309 13311.0 91.054123 6099.0 92.392097 3349.0 94.029007 4079.0 95.04908 10049.0 96.044777 5827.0 99.044258 2868.0 105.069527 4247.0 106.028351 3161.0 107.036324 4241.0 107.049263 5287.0 108.044327 5838.0 110.024117 2955.0 110.059769 3435.0 111.04409 3155.0 119.049316 4736.0 120.044792 2536.0 121.065201 4935.0 122.022926 3207.0 122.059639 2724.0 123.030777 4147.0 123.044083 12617.0 124.039551 13257.0 135.032349 2761.0 135.043747 19683.0 136.039047 15561.0 136.049713 3010.0 137.011429 5652.0 137.023209 3489.0 137.047058 2941.0 137.059052 4185.0 138.018234 3252.0 138.05481 29613.0 140.033951 10572.0 141.054184 4732.0 148.051529 4070.0 149.02327 3703.0 149.059433 9571.0 150.017349 2962.0 150.055405 9813.0 151.026489 5271.0 151.038589 18276.0 152.034302 25297.0 152.045792 6513.0 153.041534 6274.0 154.013702 11755.0 154.050766 2972.0 162.017807 5565.0 163.038788 13360.0 164.034164 54290.0 165.054459 12565.0 166.049622 48074.0 166.062912 12123.0 167.034195 4754.0 167.057022 4718.0 168.065994 3045.0 177.054962 12423.0 178.049942 5111.0 179.034973 29760.0 179.05722 41540.0 180.028702 45120.0 181.051041 26505.0 182.044693 35801.0 190.012665 3265.0 191.034332 3946.0 193.050049 10763.0 194.044769 46543.0 195.066544 18723.0 196.039032 4548.0 196.056839 22100.0 197.045975 4073.0 205.050171 3819.0 206.044037 9278.0 207.028732 17161.0 208.022018 26614.0 209.044556 12409.0 210.039871 12159.0 212.054092 2478.0 222.039688 5471.0 223.045639 5737.0 224.053207 28500.0 226.071091 15719.0 236.055191 14300.0 237.026031 10616.0 240.050125 4839.0 253.05809 135099.0 255.900009 4114.0 270.060577 2446210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109077 PEPMASS=299.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methoxy-5-methylphenyl)-N'-benzylethane-1,2-diamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1NC(=O)C(=O)NCc1ccccc1 INCHI=InChI=1S/C17H18N2O3/c1-12-8-9-15(22-2)14(10-12)19-17(21)16(20)18-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21) INCHIAUX=MTMZJSMNELDDRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109077 SCANS=6643 65.039146 21706.0 91.054382 4373441.0 106.065399 3730.0 118.649117 3729.0 121.064034 3391.0 123.067978 4365.0 126.804604 3377.0 132.080841 5526.0 136.202896 2732.0 137.084183 3013.0 138.091461 51789.0 148.0755 29298.0 150.091415 22594.0 160.629929 3176.0 162.054993 17212.0 176.070496 48529.0 207.076187 102792.0 221.091705 46693.0 222.003876 2800.0 226.122543 17696.0 228.138885 27361.0 236.107147 19304.0 238.121765 78803.0 239.092972 5263.0 254.117218 72040.0 281.095825 4514.0 281.12738 33811.0 299.108276 45677.0 299.13974 310978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109078 PEPMASS=321.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methoxy-5-methylphenyl)-N'-benzylethane-1,2-diamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1NC(=O)C(=O)NCc1ccccc1 INCHI=InChI=1S/C17H18N2O3/c1-12-8-9-15(22-2)14(10-12)19-17(21)16(20)18-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21) INCHIAUX=MTMZJSMNELDDRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109078 SCANS=6644 66.959373 2518.0 77.044952 2182.0 91.054367 102993.0 92.057693 2592.0 140.249435 2233.0 186.693726 2407.0 251.706039 2674.0 274.852539 2364.0 321.120605 534792.0 321.240997 13480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109079 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-ethoxy-4-hydroxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)ccc1O INCHI=InChI=1S/C19H16O6/c1-3-24-16-8-11(4-6-14(16)20)9-17-18(21)13-10-12(19(22)23-2)5-7-15(13)25-17/h4-10,20H,3H2,1-2H3/b17-9- INCHIAUX=SFHGIKBNUCLDBR-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109079 SCANS=6645 54.059738 2633.0 63.59409 3128.0 80.947868 3591.0 84.484734 3230.0 105.033073 5356.0 107.049019 4572.0 116.995468 2918.0 121.028 4665.0 123.034576 5542.0 123.044006 105887.0 123.116867 3759.0 134.036224 3190.0 135.043884 16587.0 137.023453 4751.0 149.059418 3346.0 150.951569 2939.0 158.096512 3198.0 159.100037 4146.0 161.023727 21030.0 165.018143 37965.0 165.052979 3176.0 167.085434 6834.0 179.033859 224318.0 179.08551 4744.0 181.065796 4984.0 191.033234 3891.0 195.080383 16491.0 197.060715 4250.0 198.070206 3333.0 200.145493 3912.0 201.05455 5107.0 203.06987 51258.0 204.306 2823.0 205.049561 3899.0 208.051651 3625.0 209.579987 5598.0 213.090942 5908.0 219.064789 67794.0 223.075043 20130.0 225.053925 13230.0 226.062286 7065.0 229.084351 4215.0 232.072601 33762.0 236.046585 10988.0 237.052673 3581.0 239.069946 19258.0 243.064957 19035.0 247.987244 4733.0 251.069656 5480.0 253.048676 28383.0 254.057281 3993.0 257.080566 75861.0 263.034424 3611.0 266.059509 9382.0 267.064911 234599.0 269.08078 4216.0 281.045074 49145.0 281.077972 7507.0 282.088959 7338.0 284.030914 11631.0 284.066315 12748.0 285.076141 37391.0 295.06012 230326.0 295.09491 13508.0 296.06192 3286.0 298.046936 5188.0 308.064667 3151.0 311.05484 61499.0 312.062286 98594.0 313.07016 774922.0 323.090637 12278.0 341.101654 4102654.0 356.847015 2990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109080 PEPMASS=339.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-ethoxy-4-hydroxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)ccc1O INCHI=InChI=1S/C19H16O6/c1-3-24-16-8-11(4-6-14(16)20)9-17-18(21)13-10-12(19(22)23-2)5-7-15(13)25-17/h4-10,20H,3H2,1-2H3/b17-9- INCHIAUX=SFHGIKBNUCLDBR-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109080 SCANS=6646 82.403961 3567.0 92.384277 3240.0 95.013092 3233.0 97.84362 2664.0 104.293991 4603.0 123.008324 3185.0 132.021744 108842.0 133.029251 27956.0 142.497025 3097.0 146.326141 2711.0 151.040268 30015.0 159.00885 3653.0 161.061279 3487.0 183.045105 3371.0 211.039993 6481.0 223.040543 11099.0 251.037125 5391.0 253.050034 5041.0 254.060471 5294.0 254.986267 12401.0 258.006226 2884.0 266.06012 21058.0 267.031219 4601.0 267.066223 6861.0 274.992676 4392.0 278.987 3445.0 282.05365 329758.0 293.04599 55756.0 298.97644 6646.0 310.048645 1467230.0 311.056396 169377.0 318.982819 18240.0 339.087677 2885065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109081 PEPMASS=367.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DESMOSTEROL CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=AVSXSVCZWQODGV-DPAQBDIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109081 SCANS=6647 55.054939 249836.0 56.153839 140477.0 57.07058 1080101.0 60.55352 118731.0 60.929619 140213.0 67.054932 1354054.0 67.668701 133448.0 69.070473 2098681.0 71.086113 1627468.0 79.054787 601973.0 81.070457 5357993.0 83.086143 2100197.0 85.101639 600548.0 91.054787 696857.0 93.070183 1718237.0 95.085983 4684732.0 97.101913 1084101.0 105.070084 1821203.0 107.085869 2416729.0 108.430191 130550.0 109.101479 4211624.0 111.117302 1118899.0 117.07019 209780.0 119.085793 1747800.0 121.101288 2373143.0 123.117126 2112766.0 125.132202 295073.0 128.310532 145916.0 131.085571 981299.0 133.101196 5055448.0 135.105286 156985.0 135.116852 4073630.0 137.132446 1470033.0 140.155334 175571.0 145.101089 2823824.0 147.103455 234611.0 147.116776 7341879.0 149.132309 2327790.0 151.148346 636868.0 157.101379 1316931.0 158.658691 143500.0 159.116623 5973861.0 161.132355 5121497.0 161.147537 182291.0 163.148132 1616677.0 165.16362 345103.0 171.116867 678539.0 173.132446 2894349.0 175.148056 2829283.0 177.163788 1125167.0 179.179306 626077.0 185.132004 1006651.0 187.148026 2277957.0 189.163651 1783880.0 191.178955 931544.0 193.195297 533187.0 199.147995 1169086.0 201.16362 1057652.0 203.179626 2204446.0 205.194977 675383.0 207.210129 300021.0 209.006195 300037.0 213.163605 3715035.0 215.179352 2423821.0 217.194229 1398923.0 219.21077 549386.0 227.178787 1378400.0 229.194656 1336290.0 231.21019 1243001.0 233.226257 2042628.0 241.194397 2126377.0 243.210526 1313157.0 245.225769 779588.0 247.241669 563064.0 254.205658 140163.0 255.210846 2556675.0 257.22583 2704359.0 259.241058 891406.0 269.225739 307970.0 271.240326 1227674.0 273.466034 138089.0 283.241577 759008.0 285.257965 1788287.0 297.255646 178587.0 301.285004 156287.0 311.273254 756274.0 325.289337 192512.0 367.33548 86175424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109082 PEPMASS=385.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DESMOSTEROL CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=AVSXSVCZWQODGV-DPAQBDIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109082 SCANS=6648 55.055012 65030.0 57.070591 371886.0 66.743073 63824.0 67.054863 264769.0 69.070572 549985.0 71.086243 397821.0 81.070473 926883.0 83.086258 583029.0 85.101662 280841.0 91.055283 77489.0 93.070396 340096.0 95.086037 1052450.0 97.1017 369743.0 97.613983 54132.0 105.069847 427340.0 107.085777 466132.0 109.101448 879922.0 111.117279 354651.0 117.069817 73192.0 119.085999 432585.0 121.101486 348581.0 123.108437 50681.0 123.116997 463773.0 125.132812 224596.0 131.085464 379738.0 133.101181 1261539.0 135.117142 388531.0 137.132568 135520.0 142.456726 52678.0 143.086456 78502.0 145.101227 921348.0 147.116837 849274.0 149.132324 472357.0 151.111832 976518.0 151.147827 66078.0 157.101471 76586.0 159.116882 1715132.0 159.130905 99121.0 161.132431 686927.0 163.11203 408716.0 163.148041 118969.0 165.127274 131857.0 165.16333 87630.0 171.116638 233725.0 173.132278 605908.0 175.148254 291695.0 177.127029 331124.0 177.16452 79610.0 179.179962 133474.0 185.132507 129530.0 187.14827 967963.0 189.164169 215839.0 191.143585 75370.0 191.180435 123449.0 193.195221 116428.0 199.147415 453616.0 201.163986 326432.0 203.179108 385874.0 205.158249 408716.0 205.195175 222352.0 213.16362 818791.0 215.178955 434928.0 217.193893 81480.0 219.174576 73176.0 219.210648 295613.0 227.179153 311716.0 229.194092 119846.0 231.174088 273395.0 231.211563 78800.0 233.188873 59291.0 233.226395 507779.0 233.586746 53127.0 241.193298 482175.0 243.211441 61290.0 245.190063 74732.0 245.226761 78428.0 247.240814 198696.0 255.210648 368525.0 257.226074 282250.0 259.208344 182608.0 259.240448 113933.0 269.226135 72357.0 271.241638 75925.0 273.219086 64189.0 285.257111 100300.0 311.273132 321248.0 325.289642 320927.0 327.303894 77075.0 367.335358 8625286.0 385.346039 11229976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109083 PEPMASS=440.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2,3-dimethoxy-9-phenyl(7-hydropyrrolo[2,1-a]isoquinolin-10-yl))-1,2-dimetho xybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC INCHI=InChI=1S/C28H25NO4/c1-30-23-11-10-20(15-24(23)31-2)27-22(18-8-6-5-7-9-18)17-29-13-12-19-14-25(32-3)26(33-4)16-21(19)28(27)29/h5-17H,1-4H3 INCHIAUX=IWZUSEMDGJYEJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109083 SCANS=6649 56.219971 3044.0 61.06144 3761.0 73.949852 4610.0 78.192902 3606.0 105.03334 6007.0 107.798798 4215.0 115.284843 3720.0 118.240219 4102.0 136.208496 4860.0 182.165497 3549.0 190.085938 17941.0 203.094009 4859.0 204.064468 5111.0 208.483261 14452.0 208.502869 3976.0 288.101898 6589.0 302.118469 4397.0 303.123169 5640.0 304.130676 5879.0 322.10733 33890.0 334.10733 4870.0 336.135895 5212.0 337.1315 16837.0 348.122864 30572.0 350.111511 4571.0 351.12204 6044.0 352.134521 5272.0 362.117462 7137.0 364.130402 23747.0 365.140808 25615.0 366.14682 70954.0 367.111786 5325.0 367.156677 13252.0 377.096771 5401.0 377.142212 7736.0 378.148224 15468.0 379.117035 20037.0 380.126038 7998.0 381.131775 65858.0 382.142334 73183.0 392.124237 29337.0 393.131439 63610.0 394.141785 235685.0 395.156342 29059.0 396.158295 349461.0 397.162811 92229.0 406.142426 16749.0 407.149902 29487.0 408.161469 39873.0 409.170197 207420.0 410.136322 350951.0 411.146484 20478.0 412.156189 4767.0 424.153412 1554459.0 425.15921 375664.0 425.214111 5460.0 438.167755 5619.0 439.170135 4821.0 440.184509 12140897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109084 PEPMASS=439.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2,3-dimethoxy-9-phenyl(7-hydropyrrolo[2,1-a]isoquinolin-10-yl))-1,2-dimetho xybenzene CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC INCHI=InChI=1S/C28H25NO4/c1-30-23-11-10-20(15-24(23)31-2)27-22(18-8-6-5-7-9-18)17-29-13-12-19-14-25(32-3)26(33-4)16-21(19)28(27)29/h5-17H,1-4H3 INCHIAUX=IWZUSEMDGJYEJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109084 SCANS=6650 65.982857 3118.0 66.739227 3943.0 80.752357 3222.0 91.053947 3385.0 104.042053 3132.0 116.517487 3414.0 116.766273 3074.0 124.055656 19297.0 138.071182 103719.0 193.085907 48738.0 197.155228 3100.0 303.124359 16103.0 304.094482 5542.0 332.090149 3910.0 336.140778 4427.0 348.102905 7524.0 349.110962 7393.0 350.117523 30856.0 350.157257 4380.0 351.123322 4783.0 352.13324 34795.0 361.10788 7055.0 362.116638 6707.0 363.124817 36168.0 364.132965 52721.0 365.1409 151683.0 366.105377 24570.0 366.15036 16096.0 374.120422 4332.0 375.123932 4653.0 376.09375 30011.0 377.102539 13082.0 378.109528 64675.0 379.119263 20531.0 380.126312 119799.0 380.1716 6314.0 381.135345 95225.0 391.120636 20221.0 392.127411 160831.0 393.134979 302542.0 394.100098 18653.0 394.153442 37085.0 395.151184 130707.0 396.158997 310766.0 406.142944 5608.0 408.121429 60453.0 409.130127 405726.0 422.137115 6196.0 423.14502 82406.0 424.15332 603782.0 439.177216 6165256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109085 PEPMASS=365.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17FN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=FPIIEKNPVZZBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109085 SCANS=6651 73.956223 4362.0 76.413651 3388.0 82.402512 3428.0 85.716202 2935.0 90.242126 3146.0 92.383713 3904.0 99.571716 4012.0 104.295822 3380.0 129.069382 13683.0 133.044754 4580.0 135.059769 6304.0 136.215759 3649.0 148.055527 15161.0 149.075638 6574.0 150.071289 6411.0 156.080429 8018.0 159.061035 6090.0 161.063278 140248.0 172.039291 7142.0 173.024719 5995.0 175.07901 26883.0 175.483902 5698.0 176.086929 11332802.0 176.692825 5959.0 176.709549 3895.0 190.049469 33935.0 191.033508 90496.0 191.070038 19427.0 216.065292 84170.0 238.003906 13845.0 250.043793 16281.0 297.072388 14080.0 297.574432 7255.0 301.074219 3523.0 324.081696 5778.0 329.431488 3371.0 341.070679 3747.0 342.072723 40483.0 343.655212 3621.0 347.115814 13057.0 360.081512 6398.0 365.12915 2286957.0 365.231201 63083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109086 PEPMASS=387.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17FN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=FPIIEKNPVZZBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109086 SCANS=6652 50.135269 2812.0 52.285309 2990.0 55.414021 2679.0 65.504448 2812.0 67.181328 3009.0 93.451157 3039.0 108.721893 2945.0 112.80825 3291.0 316.308899 3012.0 385.15152 3766.0 387.110962 8007444.0 389.082581 4247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109087 PEPMASS=363.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17FN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=FPIIEKNPVZZBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109087 SCANS=6653 60.563648 2699.0 65.749969 2573.0 82.431236 3286.0 92.416962 2460.0 92.909828 2537.0 92.995682 2684.0 104.306183 2335.0 116.590462 2113.0 117.034683 130045.0 118.992302 4593.0 122.763542 2380.0 130.155029 2266.0 136.270828 3085.0 137.524582 2502.0 142.992447 12229.0 144.045471 33927.0 145.029541 177147.0 161.024063 3851.0 168.989227 4740.0 180.989914 2952.0 188.035767 12712.0 189.082642 3781.0 192.989563 12944.0 202.050629 14666.0 215.063095 15636.0 217.078003 74196.0 230.305893 2549.0 257.072632 3813.0 269.073486 2939.0 292.985474 4571.0 319.125061 4930.0 322.97702 11066.0 334.98053 3095.0 342.979797 176744.0 344.865051 3129.0 362.98587 110977.0 363.115265 698565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109088 PEPMASS=409.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17FN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=FPIIEKNPVZZBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109088 SCANS=6654 66.768478 3089.0 75.092697 2311.0 93.79213 2369.0 99.195107 2686.0 145.029877 12535.0 148.516876 2311.0 157.64505 2872.0 254.986633 4010.0 282.979431 3993.0 304.982941 127409.0 324.989746 59800.0 342.980103 12114.0 348.973419 4592.0 363.115356 85167.0 368.982117 10165.0 388.982391 12797.0 408.986572 58414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109089 PEPMASS=326.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-indol-3-yl-2-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)prop-2-enenitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C21H17N3O/c22-12-17(11-18-13-23-20-8-4-3-7-19(18)20)21(25)24-10-9-15-5-1-2-6-16(15)14-24/h1-8,11,13,23H,9-10,14H2/b17-11+ INCHIAUX=HJZXKNAUJPBYOD-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109089 SCANS=6655 65.998047 34087952.0 66.905678 23084.0 68.697456 20274.0 75.259979 18639.0 90.594597 18093.0 102.5317 21773.0 116.050171 723208.0 130.065689 25930.0 165.047379 96700.0 167.060699 631653.0 168.044907 316911.0 195.055176 29129.0 207.916275 92772.0 209.071777 291299.0 218.053085 42177.0 222.06633 167155.0 259.123505 2022910.0 285.103882 81062.0 299.118073 39987.0 325.12326 36871.0 326.129578 90719056.0 327.656342 41168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109090 PEPMASS=328.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-indol-3-yl-2-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)prop-2-enenitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C21H17N3O/c22-12-17(11-18-13-23-20-8-4-3-7-19(18)20)21(25)24-10-9-15-5-1-2-6-16(15)14-24/h1-8,11,13,23H,9-10,14H2/b17-11+ INCHIAUX=HJZXKNAUJPBYOD-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109090 SCANS=6656 62.189091 20167.0 65.268257 15764.0 70.012283 17455.0 73.693359 16025.0 80.013344 115885.0 98.10891 19709.0 105.069946 121026.0 115.054466 94121.0 117.069557 244742.0 118.06498 393871.0 121.097237 19336.0 130.064697 140896.0 132.080704 1894476.0 134.096313 16744257.0 140.048828 326208.0 142.065063 148601.0 154.064758 121131.0 157.966187 19941.0 160.075531 1433042.0 167.059998 353671.0 168.045135 69912.0 169.07608 432774.0 170.060196 72966.0 179.060211 41016.0 184.075714 555315.0 194.04747 17897.0 195.055038 47286204.0 197.070557 854945.0 211.086258 7096607.0 211.104584 103560.0 216.693054 22762.0 232.085541 30931.0 232.111588 878128.0 261.13913 29530.0 300.147369 152363.0 311.115295 28258.0 327.130371 35445.0 328.143738 37393788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109091 PEPMASS=350.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-indol-3-yl-2-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)prop-2-enenitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C21H17N3O/c22-12-17(11-18-13-23-20-8-4-3-7-19(18)20)21(25)24-10-9-15-5-1-2-6-16(15)14-24/h1-8,11,13,23H,9-10,14H2/b17-11+ INCHIAUX=HJZXKNAUJPBYOD-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109091 SCANS=6657 62.661209 4120.0 66.742271 4377.0 82.397919 4922.0 92.374458 4758.0 154.06221 8385.0 178.463348 3849.0 207.915268 26181.0 219.052444 327026.0 261.137482 37795.0 283.119293 102512.0 350.12561 12768154.0 368.135254 59665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109092 PEPMASS=359.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-7-methyl-2-[4-(phenylmethoxy)phenyl]chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)cc3)oc2c1 INCHI=InChI=1S/C23H18O4/c1-15-7-12-19-20(13-15)27-23(22(25)21(19)24)17-8-10-18(11-9-17)26-14-16-5-3-2-4-6-16/h2-13,25H,14H2,1H3 INCHIAUX=WSYFPEGOIIMZQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109092 SCANS=6658 50.613129 2574.0 65.038986 12559.0 73.953194 3535.0 75.607903 2588.0 78.839333 2644.0 81.948692 2524.0 82.400978 3469.0 85.54377 2753.0 91.054314 756907.0 111.16993 2664.0 133.826538 2733.0 135.043976 11135.0 188.042526 2898.0 211.076935 3068.0 212.083435 13799.0 240.077759 120029.0 240.105911 4207.0 268.072418 496475.0 271.678253 2999.0 281.081879 3385.0 331.131897 22472.0 341.114685 4071.0 359.126953 2547341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109093 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MLS000877024 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 INCHIAUX=SBHXYTNGIZCORC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109093 SCANS=6659 58.797081 2606.0 63.023479 12104.0 65.002792 50686.0 65.08802 2967.0 73.947937 2967.0 83.013718 33254.0 104.386688 2825.0 107.013901 165386.0 107.424583 2987.0 109.029427 26647.0 116.281067 2390.0 118.646873 3924.0 125.024437 101483.0 135.045303 1299143.0 151.003784 2738382.0 161.024841 15147.0 165.019424 5187.0 169.014542 37156.0 177.019073 10837.0 212.214569 3117.0 225.055847 4061.0 258.918152 4280.0 268.902802 18912.0 269.04483 26377.0 287.056122 948559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109094 PEPMASS=289.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MLS000877024 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 INCHIAUX=SBHXYTNGIZCORC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109094 SCANS=6660 51.99688 2503.0 67.018532 5026.0 68.997803 6556.0 84.011124 2737.0 90.976753 35098.0 94.942307 3046.0 104.26619 3449.0 107.048859 3350.0 111.007584 62870.0 111.043831 14704.0 117.032944 28133.0 118.631073 4346.0 123.043968 65643.0 127.037949 3429.0 131.004166 3127.0 135.043884 86380.0 136.211456 2760.0 137.022751 3760.0 137.059494 6451.0 139.038757 36035.0 145.015274 6421.0 145.028168 161314.0 151.03833 26039.0 153.018051 1592257.0 159.044098 16553.0 161.059219 18628.0 163.038757 1762080.0 167.667847 3483.0 171.028503 77695.0 179.033707 185805.0 179.069824 4442.0 187.038437 69504.0 201.054047 4281.0 205.049194 35881.0 210.44339 3267.0 211.880707 4467.0 216.853241 3436.0 220.933273 31390.0 223.061066 4831.0 225.052612 3740.0 229.048965 5493.0 247.060242 26781.0 253.04895 16943.0 265.90329 5105.0 271.059479 88899.0 284.011688 4019.0 286.039917 3844.0 289.070007 5195511.0 302.02597 4347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109095 PEPMASS=575.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MLS000877024 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 INCHIAUX=SBHXYTNGIZCORC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109095 SCANS=6661 54.968891 3280.0 54.97205 2897.0 59.88588 2738.0 65.002808 2611.0 69.076447 2558.0 73.475838 3357.0 75.538696 2664.0 82.392303 3593.0 83.013786 6498.0 107.013977 35666.0 109.029602 3000.0 125.024208 25276.0 135.045166 281353.0 139.808563 2828.0 151.003647 653763.0 161.024841 3516.0 169.013016 6379.0 208.483765 11394.0 218.999084 4044.0 269.046631 3878.0 287.056091 1481939.0 304.803467 3345.0 356.990631 12789.0 371.008209 22494.0 392.988495 15694.0 438.994873 5754.0 460.976746 37582.0 506.979248 6345.0 528.963562 39225.0 575.121826 4262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109096 PEPMASS=554.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)ccc1O INCHI=InChI=1S/C34H35NO6/c1-4-40-30-20-24(12-15-28(30)36)32-31(34(38)41-17-16-22-8-6-5-7-9-22)21(2)35-27-18-25(19-29(37)33(27)32)23-10-13-26(39-3)14-11-23/h5-15,20,25,32,35-36H,4,16-19H2,1-3H3 INCHIAUX=RDNRFMJRXXIZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109096 SCANS=6662 55.337059 3113.0 76.736603 3038.0 98.223557 3817.0 104.296654 5841.0 105.070023 42990.0 109.064941 4914.0 150.055466 27633.0 160.03833 7236.0 176.070618 19527.0 178.04985 895196.0 204.065414 88432.0 219.813721 3625.0 222.074585 6091.0 242.631805 3552.0 264.88739 4079.0 266.99054 3656.0 282.111908 89286.0 286.710022 3710.0 294.111389 14547.0 312.122681 1671980.0 373.203461 3585.0 416.185333 5296018.0 432.181152 6502.0 448.108917 4804.0 554.25354 30123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109097 PEPMASS=552.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)ccc1O INCHI=InChI=1S/C34H35NO6/c1-4-40-30-20-24(12-15-28(30)36)32-31(34(38)41-17-16-22-8-6-5-7-9-22)21(2)35-27-18-25(19-29(37)33(27)32)23-10-13-26(39-3)14-11-23/h5-15,20,25,32,35-36H,4,16-19H2,1-3H3 INCHIAUX=RDNRFMJRXXIZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109097 SCANS=6663 65.738113 3072.0 67.018532 3692.0 70.934402 3297.0 80.031197 2730.0 82.414627 3121.0 91.018867 6662.0 92.397247 4455.0 95.013519 5808.0 104.310143 3224.0 106.065819 4550.0 108.022003 27617.0 109.02948 135179.0 111.008888 27487.0 123.008713 13328.0 124.016533 30895.0 136.236252 3362.0 137.060837 101847.0 139.003876 3957.0 150.056213 3528.0 155.405106 2769.0 158.06131 3043.0 185.442383 3007.0 209.622269 8600.0 239.059189 3219.0 251.094452 4777.0 254.117752 3602.0 266.118866 233549.0 303.254669 3207.0 310.109283 34184.0 356.127319 5394.0 360.125031 26401.0 372.124359 19053.0 373.131165 4100.0 374.140228 80774.0 386.103851 6945.0 400.122131 24435.0 401.126831 4750.0 404.187683 12633.0 414.172516 34512.0 430.165436 22282.0 448.175659 12167.0 498.951996 3246.0 508.176483 17605.0 523.200684 3420.0 552.239807 1844183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109098 PEPMASS=576.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)ccc1O INCHI=InChI=1S/C34H35NO6/c1-4-40-30-20-24(12-15-28(30)36)32-31(34(38)41-17-16-22-8-6-5-7-9-22)21(2)35-27-18-25(19-29(37)33(27)32)23-10-13-26(39-3)14-11-23/h5-15,20,25,32,35-36H,4,16-19H2,1-3H3 INCHIAUX=RDNRFMJRXXIZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109098 SCANS=6664 53.373459 3660.0 56.882229 3499.0 66.746696 3596.0 71.394119 3620.0 92.381859 4532.0 104.289902 3580.0 105.070107 6929.0 142.37619 4768.0 172.518295 3907.0 235.88118 3558.0 240.210754 3967.0 266.98056 3775.0 270.935455 3782.0 290.11496 31741.0 308.122864 4186.0 334.103821 28211.0 416.189087 4195.0 547.196472 22492.0 561.211975 16178.0 576.235474 10842996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109099 PEPMASS=598.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)ccc1O INCHI=InChI=1S/C34H35NO6/c1-4-40-30-20-24(12-15-28(30)36)32-31(34(38)41-17-16-22-8-6-5-7-9-22)21(2)35-27-18-25(19-29(37)33(27)32)23-10-13-26(39-3)14-11-23/h5-15,20,25,32,35-36H,4,16-19H2,1-3H3 INCHIAUX=RDNRFMJRXXIZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109099 SCANS=6665 60.36768 2608.0 82.403793 3270.0 87.361023 2874.0 96.024529 2564.0 104.292389 4329.0 136.217468 3098.0 215.587494 2866.0 266.119232 5010.0 274.528137 3272.0 549.181702 2804.0 552.240356 81654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109100 PEPMASS=407.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lincomycin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1CC(C(O)=NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109100 SCANS=6666 64.837807 3533.0 66.173981 3607.0 69.070328 6109.0 70.065643 6322.0 82.06546 15574.0 83.073357 5059.0 86.695633 3404.0 88.282654 3322.0 103.401283 3212.0 104.272621 3940.0 124.1119 3930.0 126.127792 5656648.0 134.304733 3323.0 156.904373 4120.0 157.952271 3830.0 171.343613 3127.0 171.71257 3743.0 172.133453 31984.0 185.377151 4667.0 198.076889 4179.0 216.086899 5080.0 234.096619 4394.0 299.197296 17787.0 317.205963 42329.0 341.207458 6277.0 359.217255 480180.0 389.210388 160626.0 407.220642 6483482.0 416.125183 3796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109101 PEPMASS=405.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lincomycin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1CC(C(O)=NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109101 SCANS=6667 59.013439 3021.0 66.743042 2698.0 71.013557 64887.0 78.34977 2657.0 80.050827 2243.0 81.034523 10554.0 83.050018 10124.0 85.029442 27974.0 87.008583 5229.0 89.024277 13854.0 97.029373 10820.0 99.045303 11894.0 109.029282 18578.0 111.045181 5736.0 115.039917 12505.0 124.040672 3289.0 127.040077 69724.0 169.134674 113881.0 170.118103 27827.0 185.39447 3637.0 197.129654 2432.0 208.684494 7513.0 209.166122 9992.0 223.146164 4074.0 225.160156 4988.0 235.145187 4546.0 237.161667 10877.0 239.17569 3095.0 241.156509 19808.0 253.156418 21467.0 259.145599 14973.0 265.15271 3231.0 267.17099 22754.0 277.155396 23011.0 297.18161 18221.0 325.160095 16247.0 405.206726 611665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109102 PEPMASS=451.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lincomycin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1CC(C(O)=NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109102 SCANS=6668 50.806919 2373.0 52.59388 2154.0 60.540009 3004.0 71.01342 10265.0 95.20713 2644.0 101.39444 3124.0 109.029137 3179.0 148.2146 2655.0 169.134369 15598.0 277.158112 2878.0 279.003357 2710.0 319.664612 2531.0 405.206848 146535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109103 PEPMASS=429.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lincomycin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1CC(C(O)=NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109103 SCANS=6669 57.79414 2832.0 67.026321 2466.0 72.41407 2367.0 82.393707 2940.0 100.757187 2966.0 102.363632 2454.0 123.029251 2692.0 126.127533 26999.0 194.11554 23537.0 258.075287 3093.0 276.08783 69373.0 411.19046 24928.0 429.202698 1745692.0 447.214294 3397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109104 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEHP CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109104 SCANS=6670 57.070572 6863619.0 63.58379 127506.0 71.086166 11092203.0 89.409233 125311.0 113.132668 1969515.0 142.265625 137257.0 149.0233 55868424.0 167.033783 13291895.0 221.393768 124456.0 274.069397 141998.0 279.15799 2061917.0 300.753876 131301.0 391.288635 266999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109105 PEPMASS=413.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEHP CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109105 SCANS=6671 73.968987 130454.0 78.975197 104524.0 82.126823 96487.0 85.255898 103742.0 114.669151 107687.0 121.47715 115085.0 123.527962 102313.0 149.733902 108965.0 165.502808 124328.0 171.005112 729395.0 189.015533 886777.0 209.842484 324096.0 215.137115 123335.0 301.140747 5128663.0 301.177582 235833.0 359.108093 142324.0 413.265656 98465272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109106 PEPMASS=547.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-2-(1,1-dioxothiol an-3-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSC2CCS(=O)(=O)C2)cc1OC INCHI=InChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29) INCHIAUX=ZHRUQGSDRAEIQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109106 SCANS=6672 55.05444 4657.0 56.498001 3874.0 59.600899 4349.0 69.66938 3755.0 73.957199 5841.0 101.565666 4302.0 130.453201 4013.0 138.054489 9312.0 148.051178 6000.0 152.070175 7858.0 153.077957 21479.0 157.752335 4460.0 165.003983 38648.0 166.085709 7642.0 167.093674 34287.0 171.067963 99094.0 172.075592 17532.0 187.062363 17843.0 188.070862 5228.0 190.085983 42881.0 202.085922 1837967.0 203.093628 215127.0 210.298752 4657.0 221.049194 8193.0 222.057571 31626.0 227.093002 6116.0 230.08017 6590.0 243.112595 5230.0 284.072144 16381.0 292.095734 5461.0 294.111786 18695.0 301.095032 16040.0 302.103577 36887.0 307.12088 43556.0 308.124146 5587.0 309.123932 6791.0 315.113129 7745.0 319.109131 8486.0 322.105774 370167.0 323.137726 20533.0 324.123169 33361.0 325.119659 15542.0 330.097992 22231.0 331.106537 53757.0 333.125793 14368.0 336.12381 5863.0 337.129944 565332.0 338.137787 276738.0 339.133484 121185.0 340.138794 39505.0 345.122437 464292.0 345.158722 7174.0 345.173004 4652.0 346.129791 175981.0 347.101105 73080.0 347.140228 13912.0 349.116974 19584.0 350.137451 25634.0 351.144836 20624.0 353.147858 17020.0 354.157349 20464.0 355.164276 1383366.0 361.116974 119463.0 362.124847 24893.0 363.13266 255026.0 364.140228 18210.0 365.149292 79549.0 367.126343 22174.0 367.170776 7385.0 377.14856 844412.0 378.157257 33793.0 379.164185 9762.0 381.141998 108192.0 395.159393 7843.0 429.146942 39452.0 455.16214 117780.0 502.134491 7454.0 503.130829 8287.0 515.125854 6399.0 529.143494 50296.0 531.12439 95884.0 532.130371 46780.0 547.155701 13992624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109107 PEPMASS=545.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-2-(1,1-dioxothiol an-3-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSC2CCS(=O)(=O)C2)cc1OC INCHI=InChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29) INCHIAUX=ZHRUQGSDRAEIQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109107 SCANS=6673 53.13723 2924.0 60.55006 3101.0 92.395523 3064.0 115.673866 2568.0 118.676819 3996.0 281.094666 4097.0 292.062134 17920.0 296.117462 6000.0 309.08844 100936.0 324.111694 167388.0 339.135315 314957.0 351.099274 31165.0 363.965332 3511.0 381.14566 3637.0 385.230255 3031.0 397.088806 6287.0 412.109741 4953.0 427.133728 1032009.0 476.791382 3125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109108 PEPMASS=569.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-2-(1,1-dioxothiol an-3-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSC2CCS(=O)(=O)C2)cc1OC INCHI=InChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29) INCHIAUX=ZHRUQGSDRAEIQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109108 SCANS=6674 53.440849 3109.0 55.146969 2599.0 58.73233 2587.0 61.687599 2673.0 65.958267 2648.0 71.337807 2632.0 82.409576 3450.0 137.303345 2768.0 185.414062 3214.0 214.980545 11096.0 362.121246 3382.0 377.146576 255950.0 451.129456 18675.0 487.651184 3157.0 569.137756 1783594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109109 PEPMASS=591.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-2-(1,1-dioxothiol an-3-ylthio)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSC2CCS(=O)(=O)C2)cc1OC INCHI=InChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29) INCHIAUX=ZHRUQGSDRAEIQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109109 SCANS=6675 50.978321 2548.0 52.46983 2353.0 62.214321 2595.0 62.299759 2934.0 73.320824 2623.0 73.967201 2640.0 81.591797 2701.0 87.549881 2689.0 104.305161 4914.0 113.010437 2330.0 140.906784 2801.0 165.418732 3130.0 211.982346 3071.0 212.002991 3175.0 279.576874 3777.0 288.143127 2925.0 302.276428 3167.0 324.112823 6753.0 339.135834 24975.0 427.134216 87205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109110 PEPMASS=456.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(4-fluorophenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(2-nitrophen yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1N=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C22H18FN3O5S/c23-17-9-11-18(12-10-17)32(30,31)25-14-16-6-2-1-5-15(16)13-21(25)22(27)24-19-7-3-4-8-20(19)26(28)29/h1-12,21H,13-14H2,(H,24,27) INCHIAUX=UBTHPQRFRMYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109110 SCANS=6676 50.015598 41415.0 51.017639 4544.0 51.02346 85893.0 52.658119 3605.0 53.700588 4037.0 66.808723 4499.0 71.029572 158551.0 75.023117 9857.0 79.018066 46888.0 92.412567 5045.0 92.80619 4186.0 94.080589 4004.0 95.030602 45584.0 99.024147 45549.0 103.054359 14865.0 104.062569 4100.0 104.32431 5679.0 111.023872 26106.0 111.043472 5460.0 113.039673 119814.0 123.035263 209318.0 130.065094 6080825.0 130.45047 4980.0 131.072815 104882.0 132.08075 112657.0 142.215347 5209.0 142.996338 68900.0 158.035339 4295.0 158.990952 2616497.0 161.006393 91738.0 185.450012 5058.0 197.90242 4750.0 200.015594 4360.0 242.396866 5037.0 271.40509 4639.0 288.051605 6068.0 288.791534 29858.0 290.064117 16447986.0 291.345825 27957.0 456.101624 638313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109111 PEPMASS=454.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(4-fluorophenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(2-nitrophen yl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1N=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C22H18FN3O5S/c23-17-9-11-18(12-10-17)32(30,31)25-14-16-6-2-1-5-15(16)13-21(25)22(27)24-19-7-3-4-8-20(19)26(28)29/h1-12,21H,13-14H2,(H,24,27) INCHIAUX=UBTHPQRFRMYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109111 SCANS=6677 56.484459 2889.0 60.73325 2830.0 81.743294 2719.0 93.034981 2606.0 95.030342 240619.0 99.111992 2867.0 101.874367 3230.0 111.025299 14687.0 112.985962 5763.0 137.035889 61768.0 139.02002 13159.0 158.992371 2073031.0 208.517502 12213.0 303.221802 3532.0 454.088409 705864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109112 PEPMASS=478.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(4-fluorophenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(2-nitrophen yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1N=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C22H18FN3O5S/c23-17-9-11-18(12-10-17)32(30,31)25-14-16-6-2-1-5-15(16)13-21(25)22(27)24-19-7-3-4-8-20(19)26(28)29/h1-12,21H,13-14H2,(H,24,27) INCHIAUX=UBTHPQRFRMYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109112 SCANS=6678 79.179733 3092.0 121.331863 3163.0 276.88559 3175.0 280.093384 3733.0 281.750183 3282.0 290.065826 4339.0 478.083984 6292313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109113 PEPMASS=490.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(4-fluorophenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(2-nitrophen yl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1N=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C22H18FN3O5S/c23-17-9-11-18(12-10-17)32(30,31)25-14-16-6-2-1-5-15(16)13-21(25)22(27)24-19-7-3-4-8-20(19)26(28)29/h1-12,21H,13-14H2,(H,24,27) INCHIAUX=UBTHPQRFRMYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109113 SCANS=6679 58.96497 2474.0 66.77092 2442.0 68.995293 2152.0 73.859383 2244.0 73.984528 2847.0 92.418167 2997.0 104.052132 2679.0 118.708267 2904.0 149.703293 2687.0 157.712357 2343.0 158.992081 37336.0 201.960464 3081.0 207.074677 2391.0 212.605667 3829.0 235.266144 3084.0 238.188202 2443.0 405.980835 4776.0 454.088898 31545.0 489.988159 10336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109114 PEPMASS=504.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C25H30BrNO5/c1-13-20(24(30)32-15-7-5-6-8-15)21(14-9-16(26)23(29)19(10-14)31-4)22-17(27-13)11-25(2,3)12-18(22)28/h9-10,15,21,27,29H,5-8,11-12H2,1-4H3 INCHIAUX=HXKURAVERIWKLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109114 SCANS=6680 82.392921 3427.0 149.057526 3104.0 178.049667 30468.0 185.388474 3190.0 216.102219 4010.0 234.112015 4062088.0 302.174377 3445364.0 338.136597 5785.0 394.235626 3517.0 394.825928 3597.0 418.063416 98814.0 418.119843 4035.0 436.070923 18020.0 504.136902 561759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109115 PEPMASS=502.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C25H30BrNO5/c1-13-20(24(30)32-15-7-5-6-8-15)21(14-9-16(26)23(29)19(10-14)31-4)22-17(27-13)11-25(2,3)12-18(22)28/h9-10,15,21,27,29H,5-8,11-12H2,1-4H3 INCHIAUX=HXKURAVERIWKLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109115 SCANS=6681 52.463112 3250.0 53.251251 3014.0 56.187191 3244.0 63.156422 2798.0 70.137711 2901.0 75.917267 3415.0 78.918571 1044900.0 88.40715 2873.0 104.309731 4000.0 112.987457 3314.0 170.097382 3783.0 172.076324 4248.0 185.932129 1237792.0 188.107864 88837.0 190.087555 5418.0 200.955597 353035.0 206.118301 4454.0 214.088135 4198.0 216.066498 17535.0 218.877808 3735.0 231.090073 22013.0 232.097168 32140.0 263.080109 4813.0 297.901245 5245.0 300.160339 355455.0 321.099976 7052.0 365.887695 6516.0 386.005035 20632.0 416.051208 31152.0 433.884186 3797.0 487.09375 3670.0 502.123749 4205523.0 512.968384 3515.0 524.811279 3792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109116 PEPMASS=526.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C25H30BrNO5/c1-13-20(24(30)32-15-7-5-6-8-15)21(14-9-16(26)23(29)19(10-14)31-4)22-17(27-13)11-25(2,3)12-18(22)28/h9-10,15,21,27,29H,5-8,11-12H2,1-4H3 INCHIAUX=HXKURAVERIWKLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109116 SCANS=6682 67.960449 3287.0 82.397713 3482.0 95.234756 3286.0 104.288521 4773.0 124.066612 3406.0 157.973846 3918.0 201.38118 3520.0 210.609406 3149.0 212.10434 63172.0 215.460999 3272.0 230.115021 18513.0 256.094116 114803.0 262.591888 4797.0 314.133331 3839.0 365.108856 3059.0 458.056793 311377.0 499.081787 4475.0 526.119568 5552212.0 544.130249 34466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109117 PEPMASS=548.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C25H30BrNO5/c1-13-20(24(30)32-15-7-5-6-8-15)21(14-9-16(26)23(29)19(10-14)31-4)22-17(27-13)11-25(2,3)12-18(22)28/h9-10,15,21,27,29H,5-8,11-12H2,1-4H3 INCHIAUX=HXKURAVERIWKLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109117 SCANS=6683 68.337402 2473.0 75.546539 2623.0 78.918579 35314.0 86.06546 2566.0 90.702606 2560.0 102.879227 2763.0 104.301048 3101.0 104.309464 2571.0 107.374496 2538.0 179.221008 2634.0 185.932419 36732.0 188.107605 4372.0 220.684174 2849.0 274.945068 2427.0 292.233948 2462.0 300.160309 13636.0 303.858124 2655.0 312.225586 2475.0 502.123505 200617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109118 PEPMASS=349.167 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(1,6-dihydroxy-3-methyl-5-(methylethyl)-8-{[(2-methylphenyl)amino]methylene} -7-oxo(2-naphthyl))-3,8-dihydroxy-6-methyl-4-(methylethyl)-1-{[(2-methylphenyl )amino]methylene}naphthalen-2-one CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1NC=C1C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNc3ccccc3C)C(=O)C(O)=C4C(C)C)c(O)c21 INCHI=InChI=1S/C44H44N2O6/c1-21(2)33-27-17-25(7)35(41(49)37(27)29(39(47)43(33)51)19-45-31-15-11-9-13-23(31)5)36-26(8)18-28-34(22(3)4)44(52)40(48)30(38(28)42(36)50)20-46-32-16-12-10-14-24(32)6/h9-22,45-46,49-52H,1-8H3/b29-19-,30-20- INCHIAUX=MCXDMGNXXINCKU-NAZWXXJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109118 SCANS=6684 71.484558 2576.0 78.736633 2949.0 81.208557 2524.0 88.513771 2539.0 90.672577 2514.0 91.054268 15981.0 106.064911 11196.0 107.072884 318885.0 108.081581 26097.0 118.065018 82100.0 162.417496 2591.0 214.06189 27665.0 214.195969 2675.0 227.070663 24398.0 228.075089 3806.0 242.093765 51464.0 243.101196 122822.0 244.104721 11027.0 272.628357 2983.0 286.624847 10273.0 288.118713 12127.0 288.621307 16889.0 295.630463 40392.0 319.136597 4794.0 328.142792 15862.0 340.16153 4335.0 340.653473 20121.0 341.153259 10477.0 341.656891 10584.0 348.158508 22519.0 348.660217 4803.0 349.166626 2691565.0 349.668274 643173.0 469.164276 12366.0 473.195343 14805.0 483.17923 3275.0 548.205078 2772.0 552.214233 3017.0 576.23291 6253.0 580.272522 4967.0 590.251038 14587.0 591.260437 3429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109119 PEPMASS=697.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(1,6-dihydroxy-3-methyl-5-(methylethyl)-8-{[(2-methylphenyl)amino]methylene} -7-oxo(2-naphthyl))-3,8-dihydroxy-6-methyl-4-(methylethyl)-1-{[(2-methylphenyl )amino]methylene}naphthalen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1NC=C1C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNc3ccccc3C)C(=O)C(O)=C4C(C)C)c(O)c21 INCHI=InChI=1S/C44H44N2O6/c1-21(2)33-27-17-25(7)35(41(49)37(27)29(39(47)43(33)51)19-45-31-15-11-9-13-23(31)5)36-26(8)18-28-34(22(3)4)44(52)40(48)30(38(28)42(36)50)20-46-32-16-12-10-14-24(32)6/h9-22,45-46,49-52H,1-8H3/b29-19-,30-20- INCHIAUX=MCXDMGNXXINCKU-NAZWXXJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109119 SCANS=6685 51.34491 3489.0 53.853279 3377.0 60.532471 3626.0 82.392319 4403.0 91.054359 8390.0 93.057373 69297.0 106.065063 4777.0 107.072906 28140.0 108.080727 1752076.0 113.145126 4374.0 114.273643 4416.0 118.065147 40006.0 118.280724 3390.0 139.397079 4520.0 149.964951 4016.0 189.053619 4456.0 235.054321 4438.0 243.100861 25578.0 288.234497 5567.0 348.158508 78313.0 425.1427 6280.0 430.138275 5414.0 437.176086 18988.0 440.123352 15572.0 441.170532 17180.0 446.287781 4316.0 450.147522 4149.0 453.133057 26032.0 455.184387 24025.0 465.168945 55153.0 468.156128 203366.0 473.195526 35149.0 483.179596 3308512.0 519.209412 5640.0 548.206909 25532.0 575.228455 5769.0 590.252991 3775488.0 697.325317 527990.0 697.440979 14221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109120 PEPMASS=695.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-(1,6-dihydroxy-3-methyl-5-(methylethyl)-8-{[(2-methylphenyl)amino]methylene} -7-oxo(2-naphthyl))-3,8-dihydroxy-6-methyl-4-(methylethyl)-1-{[(2-methylphenyl )amino]methylene}naphthalen-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1NC=C1C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNc3ccccc3C)C(=O)C(O)=C4C(C)C)c(O)c21 INCHI=InChI=1S/C44H44N2O6/c1-21(2)33-27-17-25(7)35(41(49)37(27)29(39(47)43(33)51)19-45-31-15-11-9-13-23(31)5)36-26(8)18-28-34(22(3)4)44(52)40(48)30(38(28)42(36)50)20-46-32-16-12-10-14-24(32)6/h9-22,45-46,49-52H,1-8H3/b29-19-,30-20- INCHIAUX=MCXDMGNXXINCKU-NAZWXXJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109120 SCANS=6686 104.291252 5081.0 106.066322 136412.0 111.316994 3923.0 112.985603 18335.0 118.661369 4074.0 152.977707 20991.0 154.972717 4123.0 180.97316 6630.0 206.409805 4363.0 217.461807 4423.0 219.984009 4856.0 220.964798 4146.0 241.087036 32323.0 248.959305 9800.0 256.098877 32999.0 287.971741 5731.0 348.159882 44021.0 355.958527 15612.0 384.937347 5511.0 395.134247 4213.0 410.157684 42758.0 411.165375 5478.0 423.128235 5473.0 423.947327 8980.0 425.174988 18496.0 426.183258 9447.0 438.147491 56849.0 439.155182 19622.0 441.166901 5050.0 442.178375 5096.0 453.171844 84785.0 454.176819 29835.0 455.184296 9816.0 466.146606 4404.0 471.111206 8150.0 471.181427 139743.0 474.157104 3825.0 481.165802 990922.0 482.173889 25058.0 483.182617 31252.0 484.835022 4885.0 491.932617 8595.0 525.490967 4405.0 559.921509 21928.0 560.244751 239538.0 570.229004 17163.0 588.239746 2372850.0 589.232056 5030.0 674.968018 6205.0 680.289062 7226.0 695.313782 5076264.0 700.126404 6076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109121 PEPMASS=413.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Mevastatin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109121 SCANS=6687 56.149799 2597.0 60.534012 3085.0 61.19841 3066.0 62.41288 3093.0 66.401398 2662.0 81.26104 2982.0 93.499336 3399.0 103.769081 2504.0 110.446548 2920.0 111.00573 2956.0 111.932793 2603.0 139.022751 2910.0 247.274658 2609.0 311.161285 237914.0 328.126953 11692.0 349.239166 2933.0 413.229279 3415823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109122 PEPMASS=391.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Mevastatin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109122 SCANS=6688 52.314812 2904.0 52.68766 2257.0 57.900269 2451.0 66.743279 2470.0 71.456261 2262.0 79.054512 27012.0 81.070282 3373.0 82.388763 2474.0 83.049583 17807.0 85.065086 2453.0 93.636429 2288.0 97.064827 13347.0 104.278374 2534.0 106.45356 2300.0 107.049187 11461.0 117.070511 2793.0 125.059723 15317.0 129.070068 4568.0 131.085266 4568.0 143.07045 25298.0 143.085587 16865.0 145.101257 24964.0 149.023621 12279.0 155.085526 11320.0 157.101532 18107.0 159.116714 210739.0 169.101303 11990.0 171.116516 5168.0 178.636841 2568.0 183.116409 21287.0 185.132355 291173.0 187.148087 21588.0 197.131943 13580.0 201.164474 4027.0 209.132126 24231.0 211.148041 145209.0 211.171188 4747.0 225.163071 44418.0 229.158478 160850.0 235.148132 48348.0 253.158356 68196.0 253.186096 4285.0 271.168701 104947.0 289.180298 22548.0 391.16153 4118.0 391.246887 22373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109123 PEPMASS=435.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Mevastatin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109123 SCANS=6689 52.59647 2662.0 56.091499 2172.0 65.610268 2462.0 76.993858 2279.0 96.849876 2291.0 118.653671 2264.0 149.327087 2592.0 157.144852 2316.0 412.157715 2820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109124 PEPMASS=425.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Mevastatin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109124 SCANS=6690 58.87566 2337.0 76.406799 2530.0 79.232002 2338.0 85.087471 2338.0 92.388107 3122.0 118.663902 3093.0 185.412491 2495.0 248.387543 2673.0 250.313049 2764.0 407.958313 2660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109125 PEPMASS=295.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-hydroxy-2-oxo(3-hydroquinolyl))-N-benzylcarboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccccc1)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C17H14N2O3/c20-15-12-8-4-5-9-13(12)19-17(22)14(15)16(21)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)(H2,19,20,22) INCHIAUX=WKAZEVUZAKRWHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109125 SCANS=6691 50.015652 3266.0 51.02367 5505.0 55.91349 2730.0 63.02335 3203.0 63.53643 2859.0 65.039017 61768.0 70.917877 2957.0 76.447723 3487.0 89.038757 3745.0 90.046783 5912.0 91.054382 9202912.0 108.080566 30813.0 113.166328 3021.0 132.080627 18268.0 133.064606 36020.0 136.111923 3227.0 178.622772 3497.0 206.0448 16280.0 217.060333 16689.0 229.054123 3376.0 252.102707 21700.0 277.0961 4227.0 278.081116 6038.0 295.107269 1019754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109126 PEPMASS=293.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-hydroxy-2-oxo(3-hydroquinolyl))-N-benzylcarboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccccc1)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C17H14N2O3/c20-15-12-8-4-5-9-13(12)19-17(22)14(15)16(21)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)(H2,19,20,22) INCHIAUX=WKAZEVUZAKRWHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109126 SCANS=6692 66.764542 2814.0 92.995644 11707.0 118.686897 2987.0 130.992706 5979.0 142.029709 191586.0 160.040436 33726.0 165.915009 2975.0 184.028595 3967.0 186.01976 1428674.0 204.030334 14999.0 242.98555 6312.0 248.996445 4539.0 252.991669 3126.0 292.085571 2994.0 292.986084 174572.0 293.093323 3079667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109127 PEPMASS=312.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccccc1 INCHI=InChI=1S/C16H13N3O2S/c20-14(17-11-6-2-1-3-7-11)10-22-16-18-13-9-5-4-8-12(13)15(21)19-16/h1-9H,10H2,(H,17,20)(H,18,19,21) INCHIAUX=KDRIURZVJMYZNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109127 SCANS=6693 70.512558 2695.0 89.834587 3017.0 94.065323 54208.0 97.852463 2669.0 106.065071 51246.0 118.634117 3150.0 132.044434 545074.0 134.060059 4109.0 136.182358 3248.0 145.039856 4444.0 150.041962 5582.0 150.054993 97048.0 150.090973 2786.0 151.98056 3388.0 181.22348 3298.0 191.027374 430976.0 193.042587 3287.0 218.185226 3522.0 219.022247 3937290.0 219.863449 2964.0 222.516052 2966.0 260.935638 4442.0 269.937744 2612.0 288.928406 21188.0 312.079651 278445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109128 PEPMASS=310.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccccc1 INCHI=InChI=1S/C16H13N3O2S/c20-14(17-11-6-2-1-3-7-11)10-22-16-18-13-9-5-4-8-12(13)15(21)19-16/h1-9H,10H2,(H,17,20)(H,18,19,21) INCHIAUX=KDRIURZVJMYZNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109128 SCANS=6694 57.975071 24638.0 73.953239 2898.0 76.764229 2849.0 82.401093 4770.0 94.891258 2881.0 104.286453 3424.0 113.167686 3681.0 114.681107 3483.0 117.045677 116042.0 134.753616 3016.0 145.041031 75945.0 161.035889 50935.0 176.00473 14709.0 177.01297 543704.0 189.013168 73765.0 190.038132 10910.0 191.028656 496580.0 217.007629 229288.0 234.071609 3650.0 235.074844 4073.0 235.134415 6691.0 235.831024 6659.0 236.083115 7012380.0 236.347748 5639.0 237.037048 7324.0 239.358017 3323.0 242.176819 20696.0 264.158936 30296.0 266.075134 4316.0 276.07959 3985.0 310.065857 1759608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109129 PEPMASS=334.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccccc1 INCHI=InChI=1S/C16H13N3O2S/c20-14(17-11-6-2-1-3-7-11)10-22-16-18-13-9-5-4-8-12(13)15(21)19-16/h1-9H,10H2,(H,17,20)(H,18,19,21) INCHIAUX=KDRIURZVJMYZNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109129 SCANS=6695 66.733078 2910.0 104.275833 3422.0 115.992401 2321.0 142.974228 2652.0 167.021225 3111.0 175.698959 3022.0 187.737717 3090.0 188.013611 4357.0 215.023544 4359.0 241.004059 78969.0 260.079926 3936.0 290.100159 4777.0 291.107056 4279.0 301.092743 4334.0 302.100159 20076.0 306.131165 4656.0 318.096313 11829.0 319.10376 2891.0 334.061676 2463398.0 334.125549 173201.0 356.81604 2796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109130 PEPMASS=299.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Auraptene CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ INCHIAUX=RSDDHGSKLOSQFK-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109130 SCANS=6696 55.054779 3084.0 57.070221 15472.0 58.071869 2948.0 62.328941 3037.0 67.054543 22459.0 69.070251 33817.0 73.955528 3010.0 77.424026 2876.0 79.054237 12123.0 81.070107 405474.0 91.054321 21665.0 93.070091 2733.0 95.085548 191012.0 97.100632 14096.0 107.049026 46167.0 109.10099 11702.0 112.042236 2803.0 119.049026 80025.0 135.044144 4765.0 137.13237 302312.0 153.553406 2851.0 155.085037 3851.0 159.043564 16002.0 159.116165 4275.0 163.038803 4683684.0 167.221664 2934.0 173.059387 5153.0 175.039215 30841.0 185.397095 3689.0 187.075394 5033.0 189.035812 5849.0 189.054245 141073.0 201.05423 72385.0 203.069794 60643.0 208.008621 15741.0 210.052078 5100.0 211.147385 18129.0 215.06987 116849.0 217.084686 5872.0 229.084457 3497.0 231.100693 5512.0 234.968674 3789.0 243.101227 5959.0 253.194656 63402.0 263.229401 3013.0 266.958496 3755.0 291.043213 3046.0 299.163696 774089.0 299.198517 49221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109131 PEPMASS=321.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Auraptene CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ INCHIAUX=RSDDHGSKLOSQFK-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109131 SCANS=6697 69.773819 2097.0 73.949226 2493.0 81.069969 2691.0 92.37336 3800.0 106.512497 2219.0 153.803452 2452.0 185.020645 40720.0 220.635864 2827.0 321.145447 715830.0 321.238434 230631.0 336.22348 2381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109132 PEPMASS=464.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[3-(3,4-dimethylphenyl)adamantanyl]methyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC INCHI=InChI=1S/C29H37NO4/c1-18-6-7-23(8-19(18)2)29-14-20-9-21(15-29)13-28(12-20,16-29)17-30-27(31)22-10-24(32-3)26(34-5)25(11-22)33-4/h6-8,10-11,20-21H,9,12-17H2,1-5H3,(H,30,31) INCHIAUX=ZPVQMYRFHAQJAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109132 SCANS=6698 67.054657 6521.0 79.054337 19128.0 81.070099 31668.0 91.054169 40624.0 92.387703 4932.0 93.069839 51922.0 95.085533 62196.0 97.100754 3784.0 105.069809 97529.0 107.085617 31887.0 109.064659 25170.0 109.101097 6280.0 119.085419 574785.0 121.101196 45238.0 121.228172 2974.0 133.101074 77338.0 137.059616 25857.0 138.067398 17500.0 145.101013 63104.0 145.809235 3042.0 147.116608 94965.0 153.054352 4647.0 154.062241 697270.0 157.100876 63444.0 159.116531 32365.0 169.085739 375586.0 169.100418 21261.0 171.11644 64668.0 173.13266 6580.0 183.115997 43134.0 185.132034 14571.0 190.122162 31942.0 195.064972 226696.0 197.132126 70765.0 211.148575 14064.0 212.090851 34719.0 225.164459 6383.0 239.179474 3454.0 253.194336 101191.0 271.011383 3177.0 389.748749 4244.0 423.407166 3990.0 449.25885 15900.0 464.278687 5233866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109133 PEPMASS=486.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[3-(3,4-dimethylphenyl)adamantanyl]methyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC INCHI=InChI=1S/C29H37NO4/c1-18-6-7-23(8-19(18)2)29-14-20-9-21(15-29)13-28(12-20,16-29)17-30-27(31)22-10-24(32-3)26(34-5)25(11-22)33-4/h6-8,10-11,20-21H,9,12-17H2,1-5H3,(H,30,31) INCHIAUX=ZPVQMYRFHAQJAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109133 SCANS=6699 51.639881 2625.0 66.750351 2977.0 73.962418 3079.0 79.98085 3010.0 82.408569 3088.0 92.389427 4071.0 92.939758 3100.0 98.333092 3349.0 100.553963 3279.0 114.320473 2976.0 122.297279 3058.0 146.930878 2991.0 202.919846 3194.0 204.998291 3652.0 212.301254 4342.0 226.987869 3184.0 235.224762 3002.0 471.234985 5671.0 486.26059 4798634.0 504.272308 7630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109134 PEPMASS=498.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[3-(3,4-dimethylphenyl)adamantanyl]methyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC INCHI=InChI=1S/C29H37NO4/c1-18-6-7-23(8-19(18)2)29-14-20-9-21(15-29)13-28(12-20,16-29)17-30-27(31)22-10-24(32-3)26(34-5)25(11-22)33-4/h6-8,10-11,20-21H,9,12-17H2,1-5H3,(H,30,31) INCHIAUX=ZPVQMYRFHAQJAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109134 SCANS=6700 63.168781 2313.0 73.209427 2861.0 75.816101 2532.0 81.840973 2923.0 253.235062 3116.0 377.64798 2482.0 497.971344 12338.0 498.243042 30436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109135 PEPMASS=508.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[3-(3,4-dimethylphenyl)adamantanyl]methyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC INCHI=InChI=1S/C29H37NO4/c1-18-6-7-23(8-19(18)2)29-14-20-9-21(15-29)13-28(12-20,16-29)17-30-27(31)22-10-24(32-3)26(34-5)25(11-22)33-4/h6-8,10-11,20-21H,9,12-17H2,1-5H3,(H,30,31) INCHIAUX=ZPVQMYRFHAQJAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109135 SCANS=6701 73.970932 3188.0 92.400322 2636.0 99.925568 3184.0 266.253235 2630.0 366.401489 2549.0 440.204803 3128.0 507.980804 3149.0 508.137604 21380.0 508.272278 16974.0 508.97876 3333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109136 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-formyl-6-methoxyphenyl morpholine-4-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1OC(=O)N1CCOCC1 INCHI=InChI=1S/C13H15NO5/c1-17-11-3-2-10(9-15)8-12(11)19-13(16)14-4-6-18-7-5-14/h2-3,8-9H,4-7H2,1H3 INCHIAUX=NRVUFSWVIXWMBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109136 SCANS=6702 55.153198 2369.0 57.466019 2702.0 58.222431 2840.0 60.044842 17164.0 61.914478 2745.0 66.742996 3121.0 70.029167 1313054.0 72.044724 13269.0 80.212898 3457.0 86.203033 2905.0 88.03981 4979.0 101.615067 3122.0 103.271523 3769.0 111.05455 3199.0 113.740509 6865.0 114.055031 6738555.0 114.371513 6714.0 115.242409 3279.0 132.064667 3820.0 222.518402 3566.0 248.75589 2830.0 266.102051 524028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109137 PEPMASS=288.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-formyl-6-methoxyphenyl morpholine-4-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1OC(=O)N1CCOCC1 INCHI=InChI=1S/C13H15NO5/c1-17-11-3-2-10(9-15)8-12(11)19-13(16)14-4-6-18-7-5-14/h2-3,8-9H,4-7H2,1H3 INCHIAUX=NRVUFSWVIXWMBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109137 SCANS=6703 91.033783 2466.0 102.315231 2024.0 104.233269 2139.0 104.278473 2825.0 110.190147 2194.0 114.055229 4832.0 142.070129 2315.0 189.576904 2418.0 203.380447 2612.0 204.391434 2156.0 226.973679 2696.0 231.980133 2722.0 247.003784 3075.0 249.991394 4613.0 265.014099 3124.0 288.083984 605691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109138 PEPMASS=368.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O2S/c1-10-4-6-12(7-5-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=UDFCQTBFAYDADD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109138 SCANS=6704 53.327911 2662.0 60.062691 2795.0 66.750061 3680.0 69.033997 5953.0 77.770866 3064.0 79.76667 3128.0 82.408234 5136.0 83.22892 3354.0 84.246986 2797.0 91.05481 3197.0 92.386208 3800.0 106.61306 3715.0 118.065063 351649.0 138.176544 3305.0 152.849289 2797.0 165.844604 2823.0 183.033478 22541.0 185.4366 4519.0 186.091278 4852638.0 186.749939 6031.0 227.116898 13495.0 246.149979 3533.0 282.938629 6614.0 292.171265 3159.0 294.153656 3200.0 300.944702 3209.0 326.926025 6125.0 368.117065 1217874.0 368.158051 43365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109139 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O2S/c1-10-4-6-12(7-5-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=UDFCQTBFAYDADD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109139 SCANS=6705 59.227798 2515.0 65.207787 3152.0 89.851334 3274.0 104.300453 3553.0 118.05574 5839.0 118.064949 122604.0 182.384521 3110.0 186.091187 936292.0 196.017899 4816.0 204.007492 100581.0 205.01532 622689.0 237.043549 5317.0 257.218262 3158.0 269.015778 18653.0 390.09906 4630426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109140 PEPMASS=366.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O2S/c1-10-4-6-12(7-5-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=UDFCQTBFAYDADD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109140 SCANS=6706 73.975632 2523.0 80.916527 21332.0 101.673332 2292.0 103.920273 3137.0 112.985481 13869.0 117.902771 2492.0 136.247101 2707.0 148.642761 2557.0 149.047195 27313.0 174.956406 17073.0 179.003372 12263.0 180.011322 1366552.0 181.019058 143113.0 229.912018 2842.0 229.964722 100096.0 235.925995 10156.0 271.953094 28433.0 297.901123 11890.0 297.951721 110213.0 297.987518 5438.0 319.932678 5205.0 323.097626 3475.0 360.185333 2588.0 366.102966 386090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109141 PEPMASS=263.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109141 SCANS=6707 57.034031 4036.0 62.03933 2910.0 67.054642 21019.0 69.033813 527629.0 69.07029 5489.0 71.049507 63435.0 71.149078 2883.0 79.054123 11553.0 81.070084 22592.0 83.049149 36377.0 83.085167 3284.0 91.054382 12348.0 92.202454 3120.0 93.069878 61503.0 95.049179 47800.0 95.085381 30137.0 97.064774 25569.0 99.043938 45854.0 105.069839 43056.0 107.085403 23783.0 109.028374 5709.0 109.064659 42199.0 109.101387 22362.0 111.080009 3828.0 113.05928 25407.0 115.093971 3576.0 117.070251 4214.0 119.049232 7032.0 119.08548 99005.0 121.06456 58360.0 121.10125 8059.0 122.072304 3139.0 123.043694 27424.0 123.080231 83979.0 125.059639 21764.0 127.038918 22550.0 128.062317 5476.0 129.069763 17729.0 131.085251 31496.0 133.064484 36990.0 133.101044 63955.0 135.080231 35811.0 136.217819 3181.0 137.059555 5519.0 137.095963 99112.0 139.075058 3437.0 140.118744 3396.0 142.077637 4472.0 143.085327 88268.0 144.092926 7039.0 145.064575 7881.0 145.100815 33040.0 147.080292 267973.0 147.116821 58440.0 148.088516 5467.0 149.059662 17558.0 149.095856 51287.0 151.075226 14416.0 155.085587 7336.0 155.106903 25413.0 156.093475 51102.0 157.064575 17501.0 157.101273 34521.0 158.072845 13107.0 159.080048 60971.0 159.115677 5271.0 160.088028 13133.0 160.598724 3507.0 161.059967 42370.0 161.095871 187854.0 161.132248 89563.0 163.074921 17111.0 165.09082 74399.0 166.077042 4543.0 168.092926 3854.0 171.080261 729849.0 171.116318 204372.0 172.088028 436363.0 173.096207 43868.0 173.132309 20468.0 174.104218 19036.0 175.075424 62116.0 175.111343 94214.0 177.090683 16061.0 181.101486 28832.0 184.087997 110394.0 185.095291 6360.0 187.111267 6699.0 188.082031 4138.0 189.091629 98059.0 189.127121 466840.0 191.10675 41733.0 193.086197 30102.0 193.12178 7400.0 195.101532 4930.0 199.111526 796211.0 201.090988 5116.0 201.127182 49199.0 202.097504 4460.0 203.070465 4062.0 203.106323 19789.0 207.137619 66013.0 209.095886 5807.0 212.08194 5621.0 217.12204 500558.0 219.102371 17491.0 227.106308 75587.0 230.093307 4525.0 235.132462 255586.0 244.972168 4600.0 245.116791 178722.0 262.025665 7422.0 263.12735 8310823.0 264.236145 12623.0 269.588043 3774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109142 PEPMASS=263.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109142 SCANS=6708 57.034061 4422.0 64.786507 2899.0 67.054543 23655.0 69.033859 374434.0 69.070267 4558.0 71.049477 44641.0 79.054443 3623.0 79.891747 2891.0 81.069817 13551.0 83.049301 19356.0 85.065071 4706.0 87.862579 3106.0 91.054329 7647.0 91.46933 3301.0 93.070053 46612.0 95.049217 39190.0 95.085487 17267.0 97.064781 17384.0 99.044006 34857.0 105.069687 34922.0 107.049149 4383.0 107.085503 17607.0 109.028313 6842.0 109.06469 34772.0 109.100868 17351.0 111.080757 5580.0 113.059807 21194.0 117.069794 3381.0 119.085564 86493.0 121.064583 52583.0 121.10125 13249.0 123.043716 15168.0 123.080383 73032.0 125.05954 14293.0 127.038818 19128.0 129.069839 16431.0 131.085861 32091.0 133.064911 20761.0 133.101105 42832.0 135.07988 31444.0 137.060318 4908.0 137.095978 91182.0 139.075745 4733.0 141.070465 3074.0 141.884491 2930.0 143.085464 66025.0 144.09317 7414.0 145.064407 4663.0 145.101257 30183.0 147.080292 216896.0 147.116501 52367.0 149.059662 12172.0 149.095551 39816.0 151.075073 21780.0 155.08577 5593.0 155.106293 29145.0 156.093918 36021.0 157.064255 6957.0 157.101105 29690.0 158.072479 6224.0 159.080063 47878.0 159.117432 4284.0 160.087723 5561.0 161.05983 25309.0 161.096085 158421.0 161.132156 70182.0 163.074997 6507.0 165.090744 65005.0 166.077759 5199.0 167.192017 3041.0 171.080292 557442.0 171.116302 155660.0 172.088074 354779.0 173.096085 33786.0 173.132614 7043.0 174.103775 14297.0 175.03894 6743.0 175.075241 55174.0 175.111435 69152.0 177.090866 14976.0 179.070007 4271.0 181.101135 30633.0 184.088287 86704.0 185.095764 5037.0 187.074814 6245.0 187.111481 4011.0 188.08345 7440.0 189.091293 89582.0 189.127197 348880.0 191.106766 35022.0 193.085785 23286.0 195.101379 4146.0 199.111542 611083.0 201.127014 40912.0 203.106064 14631.0 207.137863 42881.0 212.083008 5831.0 212.109756 3587.0 212.130478 4236.0 217.122025 380058.0 219.101685 14047.0 221.114838 3522.0 227.10643 61370.0 235.132538 213295.0 245.116638 152796.0 262.02887 3880.0 263.12738 6021424.0 264.236694 3310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109143 PEPMASS=307.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109143 SCANS=6709 70.408852 1951.0 82.078972 2268.0 91.982468 2280.0 98.049713 2204.0 102.956718 46616.0 112.985497 5439.0 146.960464 3657.0 170.94397 4809.0 174.956192 9600.0 176.960648 4730.0 199.112564 38558.0 214.926712 83646.0 216.942093 14324.0 217.123718 2868.0 243.101517 4187.0 260.931946 72332.0 261.11319 15346.0 278.942505 75705.0 306.935944 9647.0 306.97699 9249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109144 PEPMASS=307.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109144 SCANS=6710 61.44537 2292.0 83.475037 2150.0 91.75425 2730.0 92.927513 2095.0 102.956612 21950.0 136.235199 2380.0 156.548096 2031.0 158.00235 2570.0 174.956543 4412.0 176.962173 2755.0 199.112106 54692.0 214.926102 45134.0 216.940613 2973.0 232.936417 2945.0 242.049271 2454.0 243.103287 5027.0 260.931976 32288.0 261.11319 27982.0 278.94223 37774.0 306.937378 2177.0 307.115662 2347.0 328.2724 2492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109145 PEPMASS=261.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109145 SCANS=6711 54.968349 2281.0 69.034279 11802.0 73.96933 2628.0 83.049873 3029.0 90.933456 10691.0 107.049919 19743.0 121.06575 3465.0 127.004822 2561.0 135.081406 57517.0 143.085678 2779.0 146.923859 2452.0 157.102829 3764.0 170.074173 2858.0 172.053391 14284.0 173.060333 9588.0 175.1129 5600.0 181.102509 3549.0 183.081787 36054.0 184.088943 18697.0 189.127426 3597.0 197.063797 2346.0 197.097336 76289.0 198.068268 3138.0 199.112961 971118.0 201.05632 24617.0 201.091202 2803.0 213.092178 4633.0 214.926727 32975.0 215.433411 2529.0 216.079071 10439.0 216.941681 4407.0 217.123627 42813.0 243.1026 70541.0 244.108154 2369.0 260.932007 22796.0 261.113007 117888.0 261.142639 4709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109146 PEPMASS=261.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109146 SCANS=6712 57.176819 2099.0 61.254299 2169.0 65.526756 2068.0 67.705597 2269.0 69.034264 17170.0 75.737556 2394.0 83.050247 3316.0 90.93309 4192.0 92.396523 2718.0 107.050323 21576.0 132.7509 2470.0 135.081406 60114.0 135.092026 3815.0 159.082611 2403.0 162.067978 3256.0 170.072723 2771.0 172.052338 18692.0 173.060364 13049.0 175.1129 4909.0 181.102524 2803.0 183.081451 43197.0 184.088715 16072.0 187.076019 2753.0 188.083542 3834.0 189.128006 10573.0 197.097 63808.0 199.112762 1036902.0 201.055252 18777.0 212.329926 2798.0 213.092529 9229.0 214.926697 19993.0 216.078766 5637.0 217.123413 43724.0 243.102356 84332.0 243.128098 4870.0 260.931854 13568.0 261.081177 5282.0 261.112793 158838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109147 PEPMASS=290.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,8-dichloro-2-phenylchromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(Cl)cc(Cl)cc12 INCHI=InChI=1S/C15H8Cl2O2/c16-10-6-11-13(18)8-14(9-4-2-1-3-5-9)19-15(11)12(17)7-10/h1-8H INCHIAUX=GDMGCDYCMWRPOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109147 SCANS=6713 62.910339 2957.0 64.1912 3085.0 64.952873 2692.0 73.96698 3178.0 84.983917 6540.0 85.101379 3353.0 89.059753 18603.0 97.732803 2850.0 103.05407 16156.0 104.30378 3842.0 105.03344 3793.0 118.257446 3086.0 129.033234 12707.0 133.085968 4202.0 136.22879 2816.0 150.707581 3256.0 151.095932 16145.0 157.997833 3369.0 160.955338 3845.0 165.069839 5994.0 172.967102 5728.0 188.950745 29376.0 199.031433 15776.0 200.038803 12849.0 206.961411 6161.0 212.038345 16055.0 227.025803 3946.0 228.033539 79088.0 228.471054 2873.0 235.007385 13438.0 255.019775 12282.0 256.028687 37986.0 289.990967 3675.0 290.997101 6948979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109148 PEPMASS=342.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-(2-imidazol-4-ylethyl)-2-(3-methoxyphenyl)-5-oxo-3-pyrrol ine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2cnc[nH]2)c1 INCHI=InChI=1S/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,16,23H,6-7H2,1-2H3,(H,19,20) INCHIAUX=UQMOXDGZRXGLEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109148 SCANS=6714 60.540642 8590.0 68.049896 57204.0 69.045181 75310.0 77.556343 7259.0 77.768242 7866.0 82.052757 50520.0 82.406441 8809.0 83.060577 73711.0 94.0522 7857.0 95.060493 3779539.0 96.068527 8578.0 109.039467 15183.0 109.063232 16349.0 110.071243 71033.0 112.086731 80871.0 121.06424 13184.0 134.071243 295032.0 135.055237 15173.0 136.086914 359044.0 138.066132 72444.0 150.090744 72253.0 157.990585 11757.0 159.080109 78411.0 161.059509 674842.0 174.091782 63578.0 175.076828 9021.0 185.059708 95495.0 186.091125 105913.0 187.073257 68950.0 188.070389 78865.0 188.106537 12189.0 197.082703 17354.0 198.091385 17454.0 200.070389 61101.0 201.077713 12282.0 202.086258 205719.0 203.070297 284464.0 210.091125 11773.0 211.086243 17191.0 212.070297 46499.0 213.077667 13522.0 214.085938 239490.0 215.093994 56580.0 216.076584 290958.0 216.101654 145398.0 225.101059 9825.0 226.085312 10165.0 226.100082 10039.0 230.080978 727019.0 230.125824 33344.0 237.103195 11852.0 240.11348 13902.0 242.080017 56706.0 243.088531 52216.0 244.096481 55758.0 244.144028 30580.0 248.091949 14014.0 251.117767 35659.0 253.120911 16189.0 254.128555 576113.0 255.112823 59570.0 256.097809 10067.0 263.106354 10708.0 264.112213 52697.0 265.097198 19606.0 267.107269 14703.0 268.143677 82837.0 278.127167 87967.0 279.111053 39251.0 280.106873 33891.0 281.115479 1265749.0 282.123383 2103598.0 286.155212 33030.0 296.138885 811624.0 297.122589 49701.0 299.126038 234534.0 300.133392 72440.0 306.122955 102362.0 324.13385 8402286.0 342.144348 27399102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109149 PEPMASS=340.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-(2-imidazol-4-ylethyl)-2-(3-methoxyphenyl)-5-oxo-3-pyrrol ine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2cnc[nH]2)c1 INCHI=InChI=1S/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,16,23H,6-7H2,1-2H3,(H,19,20) INCHIAUX=UQMOXDGZRXGLEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109149 SCANS=6715 53.668522 2120.0 61.916191 2390.0 66.755959 3030.0 79.093826 2486.0 82.417908 2562.0 82.661957 2324.0 89.571953 2618.0 92.397919 3145.0 93.045837 3399.0 99.016281 2488.0 108.057022 4283.0 110.072311 10781.0 127.137497 2519.0 133.065521 3706.0 136.051605 116232.0 136.233551 2835.0 145.066223 28481.0 146.037094 5631.0 151.912308 2194.0 160.053314 2975.0 161.061035 21908.0 172.059433 2933.0 175.076401 25108.0 178.026855 4048.0 180.076859 4476.0 185.047028 3469.0 188.047592 11052.0 200.071472 2974.0 203.071594 5941.0 204.066788 4829.0 216.066513 2667.0 218.817078 2342.0 228.067276 16759.0 230.04657 15021.0 246.076065 5930.0 268.146118 4147.0 270.124695 13278.0 280.108673 4885.0 298.11969 420870.0 322.121033 3000.0 325.105408 20431.0 340.130157 1211794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109150 PEPMASS=375.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenyl(2-hydrobenzotriazol-5-yl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3nn(-c4ccccc4)nc3c2)cc1OC INCHI=InChI=1S/C21H18N4O3/c1-27-19-11-8-14(12-20(19)28-2)21(26)22-15-9-10-17-18(13-15)24-25(23-17)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,26) INCHIAUX=KMUJUXYSXQZEPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109150 SCANS=6716 53.038971 6426.0 53.798481 2868.0 66.33902 2804.0 68.997383 4110.0 70.713242 2645.0 79.054337 10975.0 81.070091 3185.0 94.041199 7186.0 98.036324 4533.0 109.028473 14409.0 109.064629 11496.0 118.655083 3185.0 122.036346 21211.0 124.051933 3791.0 126.030769 18845.0 139.075699 11097.0 155.070358 26043.0 164.507828 5303.0 165.054535 5122364.0 165.605072 3906.0 166.057892 3454.0 237.077103 19752.0 249.317719 3043.0 375.144501 2205778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109151 PEPMASS=373.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenyl(2-hydrobenzotriazol-5-yl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3nn(-c4ccccc4)nc3c2)cc1OC INCHI=InChI=1S/C21H18N4O3/c1-27-19-11-8-14(12-20(19)28-2)21(26)22-15-9-10-17-18(13-15)24-25(23-17)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,26) INCHIAUX=KMUJUXYSXQZEPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109151 SCANS=6717 62.118629 2268.0 100.42598 2994.0 104.299072 3049.0 105.022202 33287.0 107.014076 27477.0 108.990898 6623.0 123.009109 5465.0 137.025284 3257.0 140.890564 2783.0 149.623169 2734.0 174.956055 12256.0 190.543015 3238.0 192.989807 25425.0 208.984924 3845.0 212.177567 3818.0 236.979797 59040.0 242.985855 4244.0 258.23819 3123.0 266.986938 23364.0 272.425415 3037.0 286.993378 4221.0 299.092804 5343.0 304.914734 17466.0 304.984528 5870.0 315.089935 15202.0 327.088043 18330.0 329.105804 44933.0 332.976959 42017.0 339.088898 14232.0 342.075775 48876.0 343.084167 390909.0 352.981293 29649.0 355.086517 3224.0 357.099762 268708.0 358.063995 2456.0 358.107574 108872.0 372.988739 49730.0 373.131104 2115527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109152 PEPMASS=397.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenyl(2-hydrobenzotriazol-5-yl))carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3nn(-c4ccccc4)nc3c2)cc1OC INCHI=InChI=1S/C21H18N4O3/c1-27-19-11-8-14(12-20(19)28-2)21(26)22-15-9-10-17-18(13-15)24-25(23-17)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,26) INCHIAUX=KMUJUXYSXQZEPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109152 SCANS=6718 51.747051 2251.0 52.641201 2964.0 63.174252 2316.0 64.900223 2346.0 73.258507 2646.0 111.02549 2497.0 118.649292 3298.0 119.085533 4247.0 153.386871 2445.0 212.731659 2490.0 397.126617 1256135.0 415.137726 55180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109153 PEPMASS=409.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenyl(2-hydrobenzotriazol-5-yl))carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3nn(-c4ccccc4)nc3c2)cc1OC INCHI=InChI=1S/C21H18N4O3/c1-27-19-11-8-14(12-20(19)28-2)21(26)22-15-9-10-17-18(13-15)24-25(23-17)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,26) INCHIAUX=KMUJUXYSXQZEPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109153 SCANS=6719 50.055038 2463.0 50.624599 2424.0 58.44474 2078.0 78.124077 2156.0 81.082321 2501.0 112.986076 2755.0 128.289703 2451.0 194.221436 2349.0 266.81308 2381.0 292.985687 2927.0 304.984009 21344.0 324.98999 12970.0 342.98111 12907.0 343.083191 11912.0 357.099701 11429.0 358.105927 4934.0 368.980011 4866.0 373.13092 107284.0 388.985413 3901.0 408.972931 57830.0 409.105194 4182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109154 PEPMASS=373.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-[(4-fluorophenyl)carbonyl]piperazinyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C20H21FN2O4/c1-26-17-11-15(12-18(13-17)27-2)20(25)23-9-7-22(8-10-23)19(24)14-3-5-16(21)6-4-14/h3-6,11-13H,7-10H2,1-2H3 INCHIAUX=PQFWIRHWRKARQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109154 SCANS=6720 55.15929 2758.0 66.743538 3934.0 79.054764 3869.0 82.400589 3116.0 90.754463 3010.0 92.37793 4972.0 109.064499 5264.0 118.095993 2806.0 122.036186 58024.0 123.024094 278232.0 125.05957 16725.0 135.055115 4054.0 137.059906 17138.0 155.070251 404255.0 165.054703 4189461.0 185.401047 3855.0 193.935089 2805.0 208.92659 6448.0 227.842514 2957.0 269.043823 16776.0 332.022064 12395.0 350.034302 18461.0 373.155487 1275587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109155 PEPMASS=395.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-[(4-fluorophenyl)carbonyl]piperazinyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C20H21FN2O4/c1-26-17-11-15(12-18(13-17)27-2)20(25)23-9-7-22(8-10-23)19(24)14-3-5-16(21)6-4-14/h3-6,11-13H,7-10H2,1-2H3 INCHIAUX=PQFWIRHWRKARQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109155 SCANS=6721 52.251888 2515.0 56.561459 3077.0 59.457211 2649.0 67.79113 2575.0 84.960022 14760.0 115.726227 2648.0 123.341057 2447.0 136.210892 3648.0 142.684509 2578.0 192.925873 2809.0 204.187592 2685.0 205.240906 2922.0 269.046417 3382.0 323.996216 2712.0 331.01712 3054.0 354.036652 3872.0 371.008545 2835.0 372.009827 36356.0 372.746735 2722.0 390.021545 10686.0 395.137634 2914545.0 413.145782 4803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109156 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methoxyphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-7-4-11(17)9-14(13)20-15/h2-9,17H,1H3/b15-8- INCHIAUX=CVEOFOQULTXCSE-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109156 SCANS=6722 55.75132 2360.0 57.465569 2642.0 59.669979 2817.0 65.678383 2769.0 68.405762 2744.0 68.80793 2641.0 69.298286 2435.0 69.534897 2274.0 77.029572 2920.0 92.39991 3642.0 195.045105 2993.0 212.609604 3196.0 213.219604 3272.0 216.98848 4518.0 223.040161 104239.0 224.047867 43601.0 252.042984 1756933.0 266.98645 62807.0 267.066528 3349490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109157 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methoxyphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-7-4-11(17)9-14(13)20-15/h2-9,17H,1H3/b15-8- INCHIAUX=CVEOFOQULTXCSE-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109157 SCANS=6723 58.969688 2773.0 68.997292 3135.0 82.41198 3242.0 84.593712 3394.0 92.394447 3495.0 103.560539 3103.0 105.070099 4977.0 107.049133 117495.0 118.041229 129199.0 118.050797 4441.0 123.044418 4224.0 133.065018 44380.0 135.044464 5142.0 136.015396 22062.0 137.023254 141676.0 147.043915 7436.0 154.025986 51841.0 163.038849 77835.0 171.080917 5482.0 176.04718 4831.0 181.064926 12362.0 182.072174 13780.0 183.080338 4404.0 195.079422 7300.0 197.059418 6565.0 198.067368 24873.0 199.075089 16410.0 201.089554 4193.0 209.060562 4322.0 213.090897 657441.0 225.053497 10447.0 226.06192 53501.0 237.054459 237234.0 239.069366 11706.0 241.084427 45405.0 253.049255 87782.0 254.057068 341849.0 267.940125 6232.0 268.07016 4135.0 269.080536 9161734.0 270.228851 7256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109158 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methoxyphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-7-4-11(17)9-14(13)20-15/h2-9,17H,1H3/b15-8- INCHIAUX=CVEOFOQULTXCSE-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109158 SCANS=6724 53.492451 2506.0 55.79649 2611.0 56.76609 2666.0 68.174927 2693.0 73.973701 3266.0 76.982513 2744.0 149.257156 2651.0 201.754608 3151.0 206.414215 2480.0 252.042587 30627.0 267.066437 112408.0 414.9263 3032.0 433.820679 3081.0 449.177917 2528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109159 PEPMASS=579.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,3,4-trihydro-5 H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC INCHI=InChI=1S/C30H31BrN2O5/c1-5-38-27-16-19(12-20(31)30(27)37-4)29-28-23(32-21-8-6-7-9-22(21)33-29)13-18(14-24(28)34)17-10-11-25(35-2)26(15-17)36-3/h6-12,15-16,18,29,32-33H,5,13-14H2,1-4H3 INCHIAUX=GATNHYRPUOFIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109159 SCANS=6725 51.84164 3735.0 65.748642 3703.0 68.536217 4391.0 73.957771 5844.0 89.141724 3741.0 94.091087 4220.0 98.089218 3674.0 104.289833 4042.0 125.322067 3932.0 133.075851 131110.0 139.074951 30899.0 141.62532 4110.0 151.075058 48807.0 157.07579 232460.0 158.083023 5542.0 158.855728 4302.0 159.09053 7931.0 163.075287 4820.0 166.063934 5323.0 170.687439 4221.0 172.099289 77677.0 174.862701 4490.0 175.074295 5927.0 176.046463 7187.0 183.091293 602434.0 184.062592 19185.0 185.070557 1137756.0 191.069809 141239.0 194.060013 24163.0 197.070435 5273.0 198.077911 23055.0 199.086029 25706.0 204.077637 5649.0 207.599503 8536.0 207.62236 12485.0 211.086151 1448913.0 225.101959 9272.0 274.109924 39410.0 281.12854 9432.0 289.097198 6220.0 291.110016 6644.0 303.220856 5562.0 305.127655 48015.0 306.994476 18098.0 307.105255 8408.0 307.144653 17665.0 315.113617 5417.0 316.120514 114209.0 317.130066 15620.0 319.106476 26912.0 323.137787 19072.0 331.144501 9070.0 333.122375 250821.0 334.130127 95632.0 347.460449 5653.0 348.147675 6031.0 349.153656 8101715.0 350.157684 16566.0 350.859314 7920.0 385.015869 7512.0 415.05896 8307.0 447.076935 13816.0 471.19278 4856.0 499.221893 9676.0 579.147583 3535799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109160 PEPMASS=601.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,3,4-trihydro-5 H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC INCHI=InChI=1S/C30H31BrN2O5/c1-5-38-27-16-19(12-20(31)30(27)37-4)29-28-23(32-21-8-6-7-9-22(21)33-29)13-18(14-24(28)34)17-10-11-25(35-2)26(15-17)36-3/h6-12,15-16,18,29,32-33H,5,13-14H2,1-4H3 INCHIAUX=GATNHYRPUOFIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109160 SCANS=6726 103.919312 4305.0 118.662109 4398.0 121.491219 3743.0 159.873901 3952.0 164.083298 3294.0 258.043396 5392.0 314.004974 55641.0 314.50647 40333.0 315.005157 67071.0 315.506073 16945.0 334.519745 6537.0 335.516327 13552.0 375.959717 5487.0 457.025543 21030.0 457.524628 15262.0 458.023804 66499.0 458.525177 20911.0 478.538177 5443.0 571.089294 5508.0 586.101318 29248.0 597.338867 19108.0 601.129517 11438456.0 604.9646 13007.0 642.161743 4380.0 774.811462 4426.0 1163.239868 4383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109161 PEPMASS=577.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,3,4-trihydro-5 H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC INCHI=InChI=1S/C30H31BrN2O5/c1-5-38-27-16-19(12-20(31)30(27)37-4)29-28-23(32-21-8-6-7-9-22(21)33-29)13-18(14-24(28)34)17-10-11-25(35-2)26(15-17)36-3/h6-12,15-16,18,29,32-33H,5,13-14H2,1-4H3 INCHIAUX=GATNHYRPUOFIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109161 SCANS=6727 78.918678 1444790.0 92.393227 5019.0 104.303864 4176.0 116.444061 2978.0 117.046448 4685.0 131.06134 199192.0 143.061569 3932.0 145.040771 55679.0 162.044388 3622.0 163.051041 20650.0 174.956039 13626.0 186.939606 11457.0 216.990112 3296.0 232.3461 2892.0 238.629868 3106.0 261.105042 3715.0 264.089478 3969.0 277.09549 3222.0 279.113678 5489.0 289.095459 3905.0 293.13031 5589.0 304.91391 16805.0 305.130005 4786.0 319.10553 4291.0 347.14151 12472.0 373.260376 3512.0 406.126984 3262.0 421.157227 5601.0 439.164459 4809.0 440.890228 3572.0 515.058655 11907.0 533.077881 3792.0 544.107117 6259.0 559.123047 125320.0 576.081482 3562.0 577.134216 1744826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109162 PEPMASS=623.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,3,4-trihydro-5 H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC INCHI=InChI=1S/C30H31BrN2O5/c1-5-38-27-16-19(12-20(31)30(27)37-4)29-28-23(32-21-8-6-7-9-22(21)33-29)13-18(14-24(28)34)17-10-11-25(35-2)26(15-17)36-3/h6-12,15-16,18,29,32-33H,5,13-14H2,1-4H3 INCHIAUX=GATNHYRPUOFIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109162 SCANS=6728 97.399834 2511.0 114.790611 3215.0 131.061935 24027.0 145.041443 10830.0 159.825073 2718.0 163.837479 2777.0 169.36824 2619.0 197.004868 3163.0 213.294495 2996.0 226.342316 3275.0 337.464417 2903.0 349.823578 3076.0 497.927307 3086.0 515.062622 6779.0 559.121216 12978.0 577.134216 912024.0 990.964966 3660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109163 PEPMASS=472.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(dibenzo[b,d]furan-2-ylsulfonyl)amino]-3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C23H21NO8S/c1-28-19-12-16(23(25)31-4)20(22(30-3)21(19)29-2)24-33(26,27)13-9-10-18-15(11-13)14-7-5-6-8-17(14)32-18/h5-12,24H,1-4H3 INCHIAUX=LWUWUBBAEPLFDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109163 SCANS=6729 64.508171 2741.0 66.732178 3483.0 72.979736 2767.0 73.941704 3256.0 82.38488 3233.0 84.279747 3380.0 84.437592 2605.0 116.326859 3022.0 127.58667 2758.0 133.434357 3199.0 138.05455 3797.0 159.796051 2910.0 166.049286 15637.0 194.044647 83106.0 196.059647 23675.0 208.060562 3151.0 209.067047 15105.0 211.049347 3019.0 212.054047 40080.0 226.07045 718743.0 241.093857 2259667.0 242.677505 3469.0 308.792877 2870.0 315.09317 2969.0 343.083496 4037.0 376.115662 11680.0 440.079224 79450.0 472.328552 3054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109164 PEPMASS=494.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(dibenzo[b,d]furan-2-ylsulfonyl)amino]-3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C23H21NO8S/c1-28-19-12-16(23(25)31-4)20(22(30-3)21(19)29-2)24-33(26,27)13-9-10-18-15(11-13)14-7-5-6-8-17(14)32-18/h5-12,24H,1-4H3 INCHIAUX=LWUWUBBAEPLFDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109164 SCANS=6730 58.368431 3499.0 81.555893 3030.0 82.391731 3171.0 104.275452 4209.0 108.743584 2771.0 133.56366 3140.0 136.195847 4038.0 136.462448 3538.0 208.059906 27692.0 216.026276 87205.0 248.052261 1228199.0 263.075775 1642629.0 266.061462 4803.0 289.079346 13431.0 304.102631 3470.0 398.098083 6939.0 494.086853 3349698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109165 PEPMASS=470.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-[(dibenzo[b,d]furan-2-ylsulfonyl)amino]-3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C23H21NO8S/c1-28-19-12-16(23(25)31-4)20(22(30-3)21(19)29-2)24-33(26,27)13-9-10-18-15(11-13)14-7-5-6-8-17(14)32-18/h5-12,24H,1-4H3 INCHIAUX=LWUWUBBAEPLFDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109165 SCANS=6731 53.1231 2424.0 61.9879 2613.0 63.183998 2420.0 73.068413 2515.0 82.401627 2765.0 83.004562 2870.0 122.996178 11386.0 129.975906 6253.0 157.974762 2996.0 167.050232 38390.0 194.555618 2543.0 220.648346 3292.0 231.011978 214691.0 231.037811 7175.0 310.988342 2795.0 361.059082 14738.0 375.075562 3798.0 376.083588 10420.0 397.026031 11099.0 412.051819 6273.0 425.021881 27567.0 429.77005 2955.0 440.044678 82904.0 455.068115 88705.0 470.091309 721191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109166 PEPMASS=364.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(4-bromophenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OCC INCHI=InChI=1S/C17H18BrNO3/c1-3-21-15-10-5-12(11-16(15)22-4-2)17(20)19-14-8-6-13(18)7-9-14/h5-11H,3-4H2,1-2H3,(H,19,20) INCHIAUX=PNXRWQYEGKOFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109166 SCANS=6732 57.95953 3048.0 65.038933 18232.0 91.054314 6479.0 93.033653 55554.0 93.070023 55160.0 111.044037 742265.0 121.064743 176748.0 121.074631 3751.0 125.32872 3042.0 134.060089 4346.0 137.023239 59927.0 138.067398 4081.0 139.075302 851086.0 165.05455 380423.0 165.6521 3186.0 167.106537 279620.0 169.959915 102427.0 169.97641 3809.0 185.383179 2828.0 193.085815 1151684.0 197.954758 98053.0 209.208435 9252.0 364.053619 3617547.0 506.823303 2887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109167 PEPMASS=362.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(4-bromophenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OCC INCHI=InChI=1S/C17H18BrNO3/c1-3-21-15-10-5-12(11-16(15)22-4-2)17(20)19-14-8-6-13(18)7-9-14/h5-11H,3-4H2,1-2H3,(H,19,20) INCHIAUX=PNXRWQYEGKOFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109167 SCANS=6733 51.024109 2768.0 60.13261 2649.0 73.957443 3043.0 78.914093 3664.0 78.918663 68525.0 82.402962 3117.0 86.931747 2729.0 97.364464 3224.0 101.323723 2949.0 105.022118 43840.0 107.013901 38809.0 108.51825 2971.0 108.940483 2545.0 109.029343 4045.0 118.505707 2465.0 121.029297 3008.0 195.938919 3260.0 252.067032 2937.0 258.963837 6563.0 259.972168 4418.0 287.966248 28550.0 289.982117 26871.0 302.95285 33966.0 303.961395 776222.0 304.969238 26325.0 317.97702 285466.0 331.947021 5338.0 331.992737 190188.0 333.000641 329069.0 362.039948 2700691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109168 PEPMASS=398.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(4-bromophenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OCC INCHI=InChI=1S/C17H18BrNO3/c1-3-21-15-10-5-12(11-16(15)22-4-2)17(20)19-14-8-6-13(18)7-9-14/h5-11H,3-4H2,1-2H3,(H,19,20) INCHIAUX=PNXRWQYEGKOFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109168 SCANS=6734 60.964352 2432.0 65.014122 18162.0 66.745773 2594.0 67.014473 2375.0 77.377197 2215.0 84.351242 2656.0 109.017609 2029.0 208.826782 2875.0 208.846298 7738.0 216.45311 2497.0 303.96106 12087.0 317.977753 4059.0 331.996887 3683.0 332.115265 24704.0 333.000885 14787.0 347.885315 3289.0 362.040192 153261.0 398.016846 12350.0 402.99234 2663.0 520.993652 2640.0 549.639954 2468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109169 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-acetyloxyphenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CNC(=O)c1ccc(OC(C)=O)cc1 INCHI=InChI=1S/C13H15NO5/c1-3-18-12(16)8-14-13(17)10-4-6-11(7-5-10)19-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,17) INCHIAUX=PVFYINWNSJDUSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109169 SCANS=6735 65.039284 4459.0 70.029099 19782.0 72.358803 2613.0 82.389687 2677.0 104.274567 3688.0 114.055138 99159.0 118.64518 2841.0 121.028503 3903752.0 163.039001 1725360.0 178.049957 12855.0 192.065979 19136.0 199.883606 2854.0 220.060394 172627.0 248.091843 15300.0 266.071014 5632.0 266.102264 113607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109170 PEPMASS=288.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-acetyloxyphenyl)carbonylamino]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CNC(=O)c1ccc(OC(C)=O)cc1 INCHI=InChI=1S/C13H15NO5/c1-3-18-12(16)8-14-13(17)10-4-6-11(7-5-10)19-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,17) INCHIAUX=PVFYINWNSJDUSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109170 SCANS=6736 56.999088 2556.0 73.948959 2173.0 92.36882 2857.0 121.028549 3634.0 139.74617 2500.0 214.669479 3057.0 217.900787 2726.0 253.373001 4399.0 288.084198 2167002.0 306.093628 9186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109171 PEPMASS=382.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lavendustin A CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O INCHI=InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28) INCHIAUX=ULTTYPMRMMDONC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109171 SCANS=6737 51.02372 5240.0 55.018459 8021.0 65.03904 12212.0 67.054527 125190.0 77.038902 13174.0 79.054382 162232.0 79.059097 8850.0 92.37664 5223.0 95.049103 123431.0 97.087227 5002.0 106.762756 7309.0 107.049004 11608771.0 107.336388 7236.0 110.0606 10006.0 119.049149 23999.0 122.691307 6465.0 123.043854 10302952.0 123.397881 6614.0 135.031189 26628.0 135.043655 25792.0 136.0392 164189.0 148.039062 106042.0 153.041672 215821.0 154.049591 2809436.0 161.970886 5628.0 166.049561 1532401.0 209.142517 12361.0 211.074326 13227.0 229.085327 378108.0 240.063812 36617.0 241.072754 55973.0 242.080566 461792.0 256.059448 28219.0 258.07547 595560.0 259.082855 144230.0 260.091125 7062499.0 261.178131 5833.0 266.975616 5659.0 272.089844 12420.0 274.070007 51278.0 275.077881 50224.0 276.085876 5485186.0 288.086823 37884.0 304.114899 21087.0 306.130585 28240.0 315.637939 5776.0 322.125549 9935.0 332.110565 11360.0 350.119385 6155.0 364.115051 78217.0 382.12793 7831000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109172 PEPMASS=380.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lavendustin A CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O INCHI=InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28) INCHIAUX=ULTTYPMRMMDONC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109172 SCANS=6738 52.27951 2407.0 55.167759 2745.0 58.814571 2780.0 92.771767 2852.0 108.045357 109404.0 121.029648 3007.0 128.470001 3036.0 136.227386 3585.0 151.027374 20641.0 152.035278 2556367.0 176.607819 2873.0 208.134262 2990.0 211.174484 2747.0 257.068939 4221.0 258.077026 845754.0 273.064545 3495.0 274.072021 1055589.0 295.429688 2889.0 380.113342 144432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109173 PEPMASS=809.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109173 SCANS=6739 61.73917 3462.0 66.748444 3798.0 69.344566 3531.0 72.045189 3435.0 82.406197 3815.0 85.029457 17213.0 102.166069 3546.0 104.296516 3659.0 117.476212 3579.0 123.045319 6334.0 129.50383 3861.0 136.120026 3638.0 139.934372 3925.0 196.875076 3724.0 216.383209 3785.0 217.032333 3934.0 270.912354 3546.0 373.242981 4453.0 503.303894 21553.0 633.363403 30373.0 763.428223 287827.0 809.434509 2540154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109174 PEPMASS=809.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109174 SCANS=6740 67.63755 3082.0 79.889687 3255.0 82.415993 3061.0 123.044968 3837.0 136.237152 4400.0 165.709702 3420.0 183.692093 3593.0 336.093506 4153.0 404.075714 3966.0 503.30304 14364.0 514.765259 3506.0 537.03186 3964.0 633.359436 18101.0 763.427124 151963.0 809.433167 1255181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109175 PEPMASS=787.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109175 SCANS=6741 56.305092 5091.0 67.117622 5084.0 94.917442 3994.0 94.950188 3999.0 108.459381 4053.0 218.823425 4516.0 257.098083 5525.0 283.114471 93958.0 343.136658 5294.0 387.162079 95580.0 657.360046 7952.0 781.730103 7160.0 787.423218 9319328.0 787.924377 129486.0 788.42627 92093.0 793.189758 9719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109176 PEPMASS=787.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109176 SCANS=6742 61.23373 3360.0 61.648411 3292.0 92.379257 4606.0 99.164467 3667.0 124.521233 3817.0 185.401443 4276.0 222.462387 4363.0 231.074661 4164.0 262.392181 4685.0 283.114685 51667.0 387.162933 34900.0 474.427338 3984.0 534.238831 3776.0 787.423218 4645148.0 788.432922 37424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109177 PEPMASS=799.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109177 SCANS=6743 73.990479 3477.0 92.395233 4617.0 103.402161 4073.0 129.461823 3885.0 385.61145 3630.0 491.623627 3529.0 501.0896 4252.0 504.782471 3496.0 799.404724 771293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109178 PEPMASS=799.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109178 SCANS=6744 73.960632 4089.0 82.408203 4372.0 82.862228 2943.0 103.974586 3040.0 202.403732 3302.0 209.877258 5760.0 220.658005 3996.0 222.609131 4044.0 271.908539 3767.0 597.049072 3672.0 799.405701 1172955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109179 PEPMASS=404.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylat e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO4/c1-4-17-9-11-18(12-10-17)26-16(2)23(25(28)30-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=IUMNYWCESZBOBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109179 SCANS=6745 53.19117 3202.0 65.627289 3326.0 66.746391 4305.0 79.383636 2512.0 82.404602 2942.0 89.754883 3013.0 108.14695 2639.0 125.750328 3295.0 130.595932 2947.0 208.207962 2828.0 270.092712 5531.0 271.097473 17534.0 285.113983 11593.0 299.093079 40137.0 299.127808 6242.0 300.135986 25910.0 313.10965 42925.0 326.601776 5179.0 328.132507 4541124.0 329.674347 5203.0 336.972015 2914.0 346.139435 3538.0 372.158478 12027.0 404.158173 197601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109180 PEPMASS=426.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylat e CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO4/c1-4-17-9-11-18(12-10-17)26-16(2)23(25(28)30-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=IUMNYWCESZBOBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109180 SCANS=6746 52.27813 2729.0 104.295219 3495.0 117.885033 2950.0 136.218536 3618.0 191.199005 3136.0 207.659897 2818.0 210.328079 5860.0 275.025757 3532.0 411.145752 4908.0 426.166748 4144273.0 428.45755 3580.0 444.177826 49017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109181 PEPMASS=402.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylat e CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO4/c1-4-17-9-11-18(12-10-17)26-16(2)23(25(28)30-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=IUMNYWCESZBOBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109181 SCANS=6747 56.46051 2426.0 61.987949 9871.0 63.40247 2506.0 70.726379 2352.0 92.390793 2450.0 92.811028 2471.0 122.88092 2545.0 129.975693 22177.0 145.045547 2416.0 154.984253 2709.0 183.127777 2476.0 203.197739 3508.0 265.953278 3043.0 267.010071 2542.0 284.108215 4999.0 285.120392 2664.0 297.100067 37565.0 299.131378 15593.0 387.147369 65598.0 402.171356 289174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109182 PEPMASS=405.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc(OC)c1OC INCHI=InChI=1S/C22H20N4O4/c1-27-15-9-13(10-16(28-2)20(15)29-3)17-14(11-23)21(24)30-22-18(17)19(25-26-22)12-7-5-4-6-8-12/h4-10,17H,24H2,1-3H3,(H,25,26) INCHIAUX=IFUVPYAVLVQULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109182 SCANS=6748 76.570801 3162.0 79.964737 3082.0 140.049347 3375.0 146.05983 3161.0 154.062546 6259.0 157.968079 2990.0 161.07106 11604.0 167.060394 18019.0 169.086212 23203.0 171.054947 33817.0 192.055405 13670.0 194.070389 24822.0 201.065598 4692.0 208.07251 3115.0 209.081619 4063.0 211.115952 6114.0 212.059387 5912.0 212.081894 23367.0 215.044525 14867.0 220.049728 51970.0 230.067276 5173.0 237.076828 2843742.0 238.079987 11380.0 245.091965 63646.0 253.766876 2888.0 270.08725 4704.0 277.09549 5425.0 282.128082 3823.0 285.087036 15422.0 293.091705 15808.0 295.106842 11951.0 306.097717 6134.0 309.121155 25134.0 323.102173 14751.0 324.110992 4922.0 330.12616 4354.0 339.133392 380823.0 340.141327 5882.0 345.131378 13999.0 347.112305 3617.0 348.095459 5181.0 350.115143 4345.0 357.102234 5466.0 358.118591 6874.0 359.113922 27433.0 363.123505 4426.0 365.137268 6795.0 373.128845 46354.0 374.136597 83467.0 375.105682 22714.0 378.144714 70423.0 388.127686 12169.0 390.133484 4684.0 405.154907 1159121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109183 PEPMASS=403.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc(OC)c1OC INCHI=InChI=1S/C22H20N4O4/c1-27-15-9-13(10-16(28-2)20(15)29-3)17-14(11-23)21(24)30-22-18(17)19(25-26-22)12-7-5-4-6-8-12/h4-10,17H,24H2,1-3H3,(H,25,26) INCHIAUX=IFUVPYAVLVQULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109183 SCANS=6749 54.212528 2845.0 55.91325 2727.0 59.75293 2766.0 65.013222 53071.0 92.387192 3075.0 107.991127 3080.0 109.287971 3148.0 157.989487 3057.0 169.039383 13827.0 172.026779 14728.0 187.051178 31190.0 209.045059 8944.0 213.030685 11201.0 235.063141 27266.0 262.592682 2782.0 279.076294 5379.0 303.215576 4119.0 307.072174 16619.0 318.087769 4900.0 322.090027 5322.0 323.104279 13863.0 330.076416 25994.0 341.103851 19029.0 345.099091 98864.0 346.086365 6313.0 357.10025 5093.0 359.11557 62132.0 369.098602 15904.0 371.115295 6069.0 373.094147 1077761.0 376.125153 3055.0 387.109955 132588.0 388.11795 151810.0 403.141388 3489229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109184 PEPMASS=427.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc(OC)c1OC INCHI=InChI=1S/C22H20N4O4/c1-27-15-9-13(10-16(28-2)20(15)29-3)17-14(11-23)21(24)30-22-18(17)19(25-26-22)12-7-5-4-6-8-12/h4-10,17H,24H2,1-3H3,(H,25,26) INCHIAUX=IFUVPYAVLVQULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109184 SCANS=6750 52.645 2607.0 58.52467 3199.0 66.742943 2753.0 68.20182 2634.0 76.716316 2647.0 141.794357 2996.0 163.904633 2923.0 412.113434 6045.0 418.436523 3413.0 427.137085 4275510.0 429.426727 3766.0 445.146088 29375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109185 PEPMASS=807.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc(OC)c1OC INCHI=InChI=1S/C22H20N4O4/c1-27-15-9-13(10-16(28-2)20(15)29-3)17-14(11-23)21(24)30-22-18(17)19(25-26-22)12-7-5-4-6-8-12/h4-10,17H,24H2,1-3H3,(H,25,26) INCHIAUX=IFUVPYAVLVQULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109185 SCANS=6751 65.014099 75492.0 74.881439 3289.0 78.990738 2827.0 89.697571 3110.0 92.385338 3746.0 98.776901 3050.0 248.093231 3573.0 343.224792 3554.0 373.09494 16535.0 403.141571 94337.0 726.57428 3416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109186 PEPMASS=373.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 5-[(3,5-dimethoxyphenyl)carbonylamino]-4-cyano-3-methylthiophene-2-carbo xylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)c2cc(OC)cc(OC)c2)c(C#N)c1C INCHI=InChI=1S/C18H18N2O5S/c1-5-25-18(22)15-10(2)14(9-19)17(26-15)20-16(21)11-6-12(23-3)8-13(7-11)24-4/h6-8H,5H2,1-4H3,(H,20,21) INCHIAUX=DBTBWHAWUUWAFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109186 SCANS=6752 59.02977 2448.0 59.168159 2332.0 73.998207 2544.0 92.433434 3123.0 99.829643 2543.0 104.352074 2867.0 135.002563 9479.0 136.009323 4867.0 136.296555 2521.0 152.632309 2938.0 174.956406 10460.0 179.438339 2755.0 208.031021 31266.0 212.780563 3202.0 215.045776 11062.0 236.979111 2749.0 242.063583 2270.0 252.05365 3876.0 253.062088 13814.0 259.03186 3502.0 266.986145 10892.0 269.002563 5618.0 270.011078 13681.0 282.077209 17858.0 284.024567 4486.0 285.035553 19618.0 286.04126 23452.0 288.032257 2798.0 299.048676 14425.0 300.057007 13120.0 301.065613 104984.0 304.913177 17578.0 312.021576 5685.0 313.028534 8796.0 315.045563 3183.0 325.082642 68489.0 329.060303 3150.0 331.051392 26182.0 332.979736 24566.0 337.040741 2967.0 345.054626 36610.0 352.983246 19314.0 357.055786 4696.0 358.063171 179874.0 373.086548 1641641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109187 PEPMASS=375.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 5-[(3,5-dimethoxyphenyl)carbonylamino]-4-cyano-3-methylthiophene-2-carbo xylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)c2cc(OC)cc(OC)c2)c(C#N)c1C INCHI=InChI=1S/C18H18N2O5S/c1-5-25-18(22)15-10(2)14(9-19)17(26-15)20-16(21)11-6-12(23-3)8-13(7-11)24-4/h6-8H,5H2,1-4H3,(H,20,21) INCHIAUX=DBTBWHAWUUWAFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109187 SCANS=6753 92.416924 2751.0 104.332237 3201.0 109.064583 5201.0 118.927307 2713.0 122.036484 39277.0 124.051651 20887.0 125.059647 16284.0 137.059662 10741.0 139.075378 117832.0 155.070251 234963.0 165.054688 1751070.0 166.05809 5669.0 178.086578 3968.0 209.000839 4603.0 211.012817 3671.0 211.222229 2749.0 237.03215 3405.0 243.825485 2503.0 312.286621 2550.0 329.05777 33105.0 347.069183 191632.0 357.090576 19626.0 363.583984 3782.0 373.796509 3196.0 375.100525 772858.0 375.248779 11553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109188 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 5-[(3,5-dimethoxyphenyl)carbonylamino]-4-cyano-3-methylthiophene-2-carbo xylate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)c2cc(OC)cc(OC)c2)c(C#N)c1C INCHI=InChI=1S/C18H18N2O5S/c1-5-25-18(22)15-10(2)14(9-19)17(26-15)20-16(21)11-6-12(23-3)8-13(7-11)24-4/h6-8H,5H2,1-4H3,(H,20,21) INCHIAUX=DBTBWHAWUUWAFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109188 SCANS=6754 55.33157 2690.0 104.328873 2526.0 155.07045 27385.0 165.054596 313056.0 215.846008 2750.0 221.012115 10972.0 276.102142 12759.0 288.397552 2464.0 329.057953 4795.0 350.072418 3055.0 353.578766 37857.0 354.082336 2610.0 362.585144 93338.0 363.085846 14560.0 368.078308 9726.0 371.590088 14017.0 374.093964 47833.0 374.596375 11832.0 383.098328 2872.0 417.315704 2408.0 449.069824 3122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109189 PEPMASS=424.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)(2-bromo-3,4,5-trimethoxyphenyl)carb oxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2ccc3c(c2)OCO3)c(Br)c(OC)c1OC INCHI=InChI=1S/C18H18BrNO6/c1-22-14-7-11(15(19)17(24-3)16(14)23-2)18(21)20-8-10-4-5-12-13(6-10)26-9-25-12/h4-7H,8-9H2,1-3H3,(H,20,21) INCHIAUX=BTLGECQNWBWUCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109189 SCANS=6755 63.18362 3611.0 72.180061 3691.0 72.464867 3435.0 77.03875 16195.0 77.155403 3445.0 79.054443 44548.0 105.033028 8598.0 118.6894 4346.0 135.043793 10797722.0 149.664688 4941.0 199.944977 4214.0 229.956848 40962.0 246.99527 3686.0 272.974884 5387929.0 274.971405 15778.0 302.000824 91110.0 424.037567 2402112.0 570.181519 4488.0 574.110046 4856.0 636.696594 4316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109190 PEPMASS=446.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)(2-bromo-3,4,5-trimethoxyphenyl)carb oxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2ccc3c(c2)OCO3)c(Br)c(OC)c1OC INCHI=InChI=1S/C18H18BrNO6/c1-22-14-7-11(15(19)17(24-3)16(14)23-2)18(21)20-8-10-4-5-12-13(6-10)26-9-25-12/h4-7H,8-9H2,1-3H3,(H,20,21) INCHIAUX=BTLGECQNWBWUCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109190 SCANS=6756 60.909 3076.0 66.758003 3349.0 67.916656 3080.0 93.513603 3089.0 118.685364 3855.0 135.043915 7536.0 136.047562 3379.0 139.133926 3368.0 145.17189 3881.0 158.012177 4030.0 206.730469 3863.0 209.427994 11463.0 230.942261 3101.0 387.067352 7183.0 405.076111 5870.0 423.044952 14910.0 430.997559 4516.0 446.019714 5968763.0 464.030334 15478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109191 PEPMASS=349.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-chloro-4,5-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(F)c(F)cc1Cl INCHI=InChI=1S/C18H15ClF2N2O/c1-10-11(12-4-2-3-5-17(12)23-10)6-7-22-18(24)13-8-15(20)16(21)9-14(13)19/h2-5,8-9,23H,6-7H2,1H3,(H,22,24) INCHIAUX=WQVBIOASHIQGLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109191 SCANS=6757 56.90369 2789.0 73.949341 3084.0 76.774857 3022.0 82.393867 4782.0 87.447502 3103.0 92.372581 3784.0 92.992607 2898.0 102.787262 2978.0 117.069611 6684.0 118.648697 3445.0 130.065063 15181.0 131.085541 4863.0 132.080429 5098.0 143.07283 95538.0 144.080124 3597.0 145.083939 5741.0 156.080856 48370.0 157.087723 24507.0 158.096283 6292080.0 163.986542 3170.0 172.098572 24768.0 174.975082 36420.0 176.972214 59604.0 218.017624 123014.0 240.584473 4213.0 314.052765 4863.0 332.062134 12356.0 349.091003 1308563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109192 PEPMASS=371.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-chloro-4,5-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(F)c(F)cc1Cl INCHI=InChI=1S/C18H15ClF2N2O/c1-10-11(12-4-2-3-5-17(12)23-10)6-7-22-18(24)13-8-15(20)16(21)9-14(13)19/h2-5,8-9,23H,6-7H2,1H3,(H,22,24) INCHIAUX=WQVBIOASHIQGLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109192 SCANS=6758 51.800301 2704.0 55.157009 2251.0 58.88731 2984.0 69.504204 2898.0 82.395714 3362.0 151.399826 2978.0 158.096329 16231.0 178.050751 3534.0 249.304031 3028.0 370.562378 25583.0 371.072693 4035283.0 372.92868 4590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109193 PEPMASS=347.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-chloro-4,5-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(F)c(F)cc1Cl INCHI=InChI=1S/C18H15ClF2N2O/c1-10-11(12-4-2-3-5-17(12)23-10)6-7-22-18(24)13-8-15(20)16(21)9-14(13)19/h2-5,8-9,23H,6-7H2,1H3,(H,22,24) INCHIAUX=WQVBIOASHIQGLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109193 SCANS=6759 53.320961 2190.0 57.306351 1998.0 64.817612 2438.0 82.418266 3450.0 92.400757 3653.0 93.993729 2514.0 104.313332 3549.0 110.934128 2902.0 134.405991 2174.0 140.57309 2125.0 142.629944 2412.0 146.981964 120025.0 158.009964 2878.0 168.989532 13818.0 174.515564 2622.0 189.9879 45711.0 195.106857 2421.0 199.087616 254988.0 201.010498 2760.0 230.986771 23421.0 247.807449 2927.0 280.98288 9313.0 306.980286 5473.0 326.979004 3062.0 346.975159 79287.0 347.076599 750044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109194 PEPMASS=393.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-chloro-4,5-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(F)c(F)cc1Cl INCHI=InChI=1S/C18H15ClF2N2O/c1-10-11(12-4-2-3-5-17(12)23-10)6-7-22-18(24)13-8-15(20)16(21)9-14(13)19/h2-5,8-9,23H,6-7H2,1H3,(H,22,24) INCHIAUX=WQVBIOASHIQGLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109194 SCANS=6760 55.440311 2237.0 58.645111 2155.0 58.898281 1987.0 61.9879 2576.0 68.995361 2457.0 70.993591 3835.0 82.476059 2440.0 84.145912 2200.0 112.985619 3716.0 118.992813 11135.0 130.99324 2832.0 134.402863 2324.0 144.992264 11964.0 146.982727 12226.0 162.982224 5164.0 168.98912 9464.0 180.991272 4146.0 186.982758 4922.0 189.989471 3087.0 192.989136 4891.0 199.088089 15106.0 206.98909 3595.0 208.984756 5357.0 228.991241 5899.0 242.98555 10243.0 306.980225 2604.0 308.977997 4498.0 320.171875 2751.0 324.975616 4761.0 330.981537 3758.0 347.076447 258618.0 352.967041 54855.0 372.973083 16934.0 374.968597 15265.0 392.9776 95548.0 799.013367 2592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109195 PEPMASS=366.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl (2S,3R)-3-hydroxy-2-[(phenylmethoxy)carbonylamino]butanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(N=C(O)OCc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1 INCHIAUX=VBKUVUJWFDXTMS-PBHICJAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109195 SCANS=6761 51.93692 2665.0 55.706589 3400.0 66.005402 2775.0 66.740349 3506.0 91.054443 20123.0 96.00547 11290.0 101.357826 2974.0 114.264076 2797.0 123.727882 3296.0 186.088455 15842.0 187.060013 13713.0 278.115173 4388.0 322.139252 9702.0 366.130524 5807008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109196 PEPMASS=344.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl (2S,3R)-3-hydroxy-2-[(phenylmethoxy)carbonylamino]butanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(N=C(O)OCc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1 INCHIAUX=VBKUVUJWFDXTMS-PBHICJAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109196 SCANS=6762 56.049839 2891.0 65.038963 32078.0 74.06031 43972.0 86.060127 3733.0 91.054337 3441043.0 92.367653 3161.0 102.05471 26929.0 104.274551 3981.0 107.049438 5350.0 113.618874 2735.0 118.050697 2879.0 118.064362 3448.0 120.065491 66226.0 120.080566 3539.0 128.710602 2974.0 132.065247 23237.0 140.47998 3324.0 146.044815 4905.0 146.096451 13334.0 153.070038 3895.0 162.091385 6845.0 164.070267 4033.0 164.106812 69985.0 165.069748 15379.0 166.063293 4298.0 166.077682 76530.0 179.085434 16575.0 181.100967 904096.0 192.10173 111116.0 208.096619 60962.0 236.09111 3669.0 236.68866 2864.0 246.89653 3215.0 254.153595 13280.0 282.14859 61992.0 300.158783 906489.0 307.578125 3002.0 344.153351 3401.0 344.206116 12698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109197 PEPMASS=260.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-ethyl-N-(2-indol-3-ylethyl)ethane-1,2-diamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H17N3O2/c1-2-15-13(18)14(19)16-8-7-10-9-17-12-6-4-3-5-11(10)12/h3-6,9,17H,2,7-8H2,1H3,(H,15,18)(H,16,19) INCHIAUX=IBPYGNCTHLSCOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109197 SCANS=6763 72.044579 5682.0 72.739853 2804.0 101.31665 3665.0 103.053528 3734.0 115.054268 3631.0 117.069817 29810.0 118.065224 6066.0 130.065567 3514.0 131.068619 3383.0 132.080795 25268.0 143.072327 30275.0 143.634689 3285.0 144.080643 5608847.0 144.528763 5112.0 158.060211 4737.0 169.076096 11656.0 170.06012 14398.0 171.091705 3656.0 187.086288 4716.0 195.42131 3176.0 215.081131 12068.0 224.11821 5840.0 231.112625 45636.0 242.128265 917149.0 243.112442 94513.0 260.138855 172765.0 260.170013 6661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109198 PEPMASS=282.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-ethyl-N-(2-indol-3-ylethyl)ethane-1,2-diamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H17N3O2/c1-2-15-13(18)14(19)16-8-7-10-9-17-12-6-4-3-5-11(10)12/h3-6,9,17H,2,7-8H2,1H3,(H,15,18)(H,16,19) INCHIAUX=IBPYGNCTHLSCOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109198 SCANS=6764 53.03915 11584.0 60.410309 3196.0 65.038887 6865.0 66.74852 2838.0 67.054443 40268.0 68.049797 3621.0 68.640953 2991.0 70.065453 1704842.0 71.073257 295220.0 71.149857 2868.0 71.983177 3159.0 72.081123 18232.0 77.038887 4053.0 79.054398 14249.0 90.498909 3040.0 91.054253 58123.0 92.386269 3529.0 95.049133 15741.0 103.053902 7185.0 105.033417 34652.0 106.041008 5603.0 107.049469 6157.0 108.316429 2993.0 109.028587 6211.0 109.06427 3023.0 119.048866 15640.0 131.049072 6804.0 134.026291 5164.0 144.080566 99540.0 144.092422 5476.0 145.084671 3723.0 147.043716 233229.0 165.054352 66307.0 175.049866 288729.0 179.218353 3745.0 211.005478 554752.0 229.016052 62989.0 240.030777 29573.0 264.067932 13036.0 280.858765 4630.0 282.079742 4089062.0 282.121063 2998585.0 304.102814 16221.0 322.111969 11366.0 343.905121 3434.0 400.155396 15956.0 420.1633 4907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109199 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-11-5-2-4-10(8-11)15-9-13(18)16-12(17)6-3-7-14(16)20-15/h2-9,17H,1H3 INCHIAUX=IPQOBEBHJDIMQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109199 SCANS=6765 63.26157 2470.0 64.666924 3189.0 65.172737 2956.0 95.085487 3878.0 104.263107 3556.0 133.064453 4067.0 136.179276 4547.0 137.023117 14620.0 222.822952 3244.0 226.062103 320570.0 241.087143 3556.0 251.199814 13337.0 254.057037 340308.0 267.938507 3012.0 268.075104 11451.0 269.080475 10553603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109200 PEPMASS=268.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-11-5-2-4-10(8-11)15-9-13(18)16-12(17)6-3-7-14(16)20-15/h2-9,17H,1H3 INCHIAUX=IPQOBEBHJDIMQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109200 SCANS=6766 60.47591 2658.0 66.49054 2925.0 78.001007 2760.0 80.222054 2602.0 81.034233 2865.0 81.040092 2756.0 82.393539 2785.0 92.370621 3513.0 107.013313 4492.0 108.02076 6761.0 117.319771 3014.0 118.041298 13309.0 119.048958 3847.0 121.028549 13226.0 122.036171 16895.0 131.049133 52149.0 131.374908 3244.0 132.05687 53790.0 133.828262 3231.0 134.03566 2870.0 136.015396 2892.0 137.023468 1076191.0 147.044174 14499.0 150.031143 31585.0 154.026337 11071.0 155.034058 6542.0 158.037918 3148.0 159.044067 2745.0 165.070496 3381.0 166.077072 3355.0 168.041672 31240.0 175.038895 13512.0 181.065353 4049.0 194.072922 5691.0 197.059387 15039.0 200.566345 2656.0 205.065887 4484.0 221.059143 22996.0 222.066483 19111.0 223.074799 12445.0 225.053589 13976.0 233.060501 3526.0 234.95015 3956.0 236.046722 4346.0 237.055466 27202.0 239.070267 62362.0 240.07811 163743.0 244.93631 12284.0 249.05452 228272.0 250.062363 44806.0 251.069946 118439.0 252.040466 6226.0 253.047607 26007.0 254.057114 14060.0 267.064819 121021.0 268.072845 3543123.0 269.214172 3610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109201 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-3'-methoxyflavone CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-11-5-2-4-10(8-11)15-9-13(18)16-12(17)6-3-7-14(16)20-15/h2-9,17H,1H3 INCHIAUX=IPQOBEBHJDIMQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109201 SCANS=6767 58.82196 2675.0 60.303329 2309.0 63.520618 2363.0 66.055351 2286.0 72.989388 2175.0 104.272079 2679.0 137.023102 3110.0 137.064194 2682.0 138.027039 3932.0 139.027954 10033.0 140.030914 5176.0 164.638702 2377.0 185.364853 2549.0 244.936127 4501.0 254.079742 3144.0 262.928741 9378.0 270.077209 16574.0 271.081329 154182.0 280.937561 9607.0 286.104736 1186251.0 286.310333 112254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109202 PEPMASS=212.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=COYZIYOEXGRBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109202 SCANS=6768 60.619221 2057.0 70.510117 2307.0 81.600639 2252.0 104.290573 2676.0 111.000664 535060.0 120.045372 88487.0 123.008461 3832.0 132.045364 34574.0 135.995697 14930.0 139.003632 4200.0 148.040314 3783.0 153.006607 15310.0 154.990479 97360.0 164.034973 5161.0 166.006149 3528.0 168.022018 1306184.0 177.14772 2738.0 182.001144 19364.0 194.000916 4897.0 196.996399 70251.0 199.004089 21510.0 211.557373 4756.0 212.011749 1022797.0 218.707733 2771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109203 PEPMASS=214.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=COYZIYOEXGRBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109203 SCANS=6769 50.015591 3986.0 51.023418 11056.0 73.94899 3174.0 75.023163 7024.0 83.036263 3046.0 83.309319 3172.0 86.999718 38043.0 90.903351 4640.0 110.999687 19040.0 129.010681 3467.0 131.929581 67104.0 138.994278 10238005.0 141.000534 7112.0 147.950256 2757.0 149.927322 5652.0 149.940186 108737.0 150.00708 5551.0 157.004562 12222.0 158.027084 5717.0 168.02066 59571.0 172.955902 31265.0 173.023117 5296.0 186.031113 4300.0 196.01535 51962.0 214.025894 150130.0 214.250687 3684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109204 PEPMASS=425.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=COYZIYOEXGRBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109204 SCANS=6770 66.748451 2628.0 88.32151 2364.0 96.565193 2681.0 103.920387 3782.0 111.000633 86668.0 120.045601 10837.0 132.044922 2775.0 135.995438 3079.0 154.990311 5492.0 168.022125 219539.0 180.899826 4352.0 181.999771 3145.0 184.123749 2801.0 208.47551 12847.0 212.011917 1196758.0 356.935303 27527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109205 PEPMASS=196.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=COYZIYOEXGRBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109205 SCANS=6771 51.02359 2550.0 51.940578 12074.0 56.965179 42215.0 67.935379 3230.0 68.943153 3638.0 71.952133 20140.0 72.937378 36282.0 72.959953 124639.0 78.718117 2420.0 82.39196 2273.0 83.929916 47353.0 83.944801 2846.0 84.937943 16250.0 85.945389 3086.0 86.99987 5109.0 87.213509 2694.0 89.617767 2727.0 90.947723 12440.0 99.947609 3299.0 101.940117 20578.0 101.963943 3906.0 102.948059 26017.0 104.280296 3969.0 109.539238 2855.0 112.966751 3160.0 113.940437 14369.0 113.963608 205911.0 113.986107 175532.0 116.37648 2735.0 117.93541 23188.0 117.958321 15995.0 118.645767 3097.0 118.94294 42801.0 119.950783 45270.0 125.963989 107520.0 129.958008 33099.0 131.950745 55737.0 131.974075 76026.0 131.996597 256199.0 135.969193 4918.0 138.994354 1351460.0 139.998047 14382.0 140.951126 36587.0 140.99144 6539.0 141.959183 11452.0 142.9664 19084.0 143.97435 29420.0 146.974869 9332.0 147.968597 34787.0 149.961792 55083.0 150.007172 1271058.0 152.011017 3193.0 153.959122 6015.0 154.967056 41977.0 154.989212 26412.0 155.011902 32723.0 155.974457 11470.0 163.995148 4093.0 166.991318 6543.0 167.972153 11913.0 168.018066 473263.0 170.984573 38128.0 172.977356 138778.0 173.023041 263367.0 178.990341 16754.0 186.029404 3059.0 187.998871 6367.0 188.995483 74054.0 190.987915 19485.0 191.033356 65170.0 192.054535 5615.0 195.992844 15162.0 196.015656 28367.0 196.03923 23601.0 212.011414 5598.0 214.049805 4273.0 243.944305 5499.0 261.957489 5091.0 264.982391 5308.0 273.029358 2925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109206 PEPMASS=366.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13F2N5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-10-4-3-8(16)5-9(10)17/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=BFEINOCSJGXGAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109206 SCANS=6772 53.187729 3454.0 54.85146 3510.0 62.449711 4078.0 63.51828 3994.0 64.859573 3658.0 66.732941 3447.0 69.557808 3312.0 78.090523 3829.0 81.147636 4002.0 127.034889 8947.0 137.045227 36915.0 142.04628 41465.0 149.045959 16117.0 151.061096 13703.0 168.023407 14700.0 175.06102 61015.0 176.069153 7981.0 180.990967 5678.0 181.017532 500960.0 195.033157 632868.0 196.040909 8804.0 209.012543 163511.0 209.048798 2726925.0 227.058975 14360.0 236.059372 5192.0 236.104233 6542.0 237.043564 12403458.0 237.987549 8530.0 250.075974 23856.0 348.069977 55363.0 366.082184 1918242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109207 PEPMASS=364.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13F2N5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-10-4-3-8(16)5-9(10)17/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=BFEINOCSJGXGAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109207 SCANS=6773 60.53746 2998.0 73.951683 3384.0 92.682472 2607.0 118.652527 2759.0 135.031265 19102.0 136.020691 4465.0 139.608337 2471.0 147.189102 2445.0 163.062271 90211.0 166.044724 3853.0 172.003448 4495.0 179.003372 10722.0 179.056946 41219.0 179.992599 13030.0 194.026474 178240.0 195.034317 144030.0 199.978714 3635.0 199.998138 35438.0 207.034683 13323.0 209.049942 31592.0 235.02948 51705.0 256.064484 2575.0 284.095734 11713.0 290.08667 30755.0 296.806305 2545.0 344.062256 291402.0 364.068634 207515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109208 PEPMASS=388.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13F2N5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-10-4-3-8(16)5-9(10)17/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=BFEINOCSJGXGAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109208 SCANS=6774 65.740112 3002.0 75.259644 3500.0 80.674721 3565.0 87.897911 3519.0 89.267036 3910.0 153.474762 3514.0 187.058289 28237.0 211.94252 3292.0 217.017471 4189.0 218.022949 226793.0 220.599579 3516.0 259.025085 33602.0 280.954742 3685.0 388.064148 11198368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109209 PEPMASS=729.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13F2N5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-10-4-3-8(16)5-9(10)17/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=BFEINOCSJGXGAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109209 SCANS=6775 54.63517 2720.0 80.611099 2745.0 99.617058 2741.0 100.528633 2969.0 104.288269 3783.0 105.010986 3163.0 115.379753 3221.0 125.186562 3881.0 135.030869 5631.0 157.231064 2924.0 163.062668 21123.0 179.057419 16213.0 179.991302 4250.0 194.026398 42841.0 195.034286 34380.0 199.998871 6107.0 208.349655 8708.0 209.05069 4126.0 235.02977 4046.0 284.095795 4546.0 290.08728 4141.0 344.062683 67688.0 364.068665 260364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109210 PEPMASS=465.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(4-ethoxyphenyl)sulfonyl](4-methylphenyl)amino}-1-(2-1,2,3,4-tetrahydroiso quinolyl)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H28N2O4S/c1-3-32-24-12-14-25(15-13-24)33(30,31)28(23-10-8-20(2)9-11-23)19-26(29)27-17-16-21-6-4-5-7-22(21)18-27/h4-15H,3,16-19H2,1-2H3 INCHIAUX=CCIHFNCEUSGBES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109210 SCANS=6776 50.14196 3790.0 65.039368 4659.0 70.346207 2996.0 92.374977 3444.0 107.048981 16600.0 107.073196 42350.0 117.069946 6630.0 120.080879 1945801.0 130.065216 47812.0 131.073059 257357.0 131.084442 6894.0 132.080887 112957.0 134.059723 4960.0 134.096512 108316.0 135.080536 101676.0 136.075928 3819.0 144.080994 3716.0 145.088669 535152.0 149.059265 5497.0 154.031845 14997.0 160.075317 4397.0 164.01709 14777.0 172.076508 6276.0 173.083588 953829.0 174.091614 57110.0 182.026871 12700.0 185.027023 31137.0 205.073593 12543.0 263.153503 4392.0 279.149292 39770.0 280.156891 1613307.0 304.099884 182628.0 315.115417 32124.0 343.109955 36278.0 465.184235 2005978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109211 PEPMASS=487.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(4-ethoxyphenyl)sulfonyl](4-methylphenyl)amino}-1-(2-1,2,3,4-tetrahydroiso quinolyl)ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H28N2O4S/c1-3-32-24-12-14-25(15-13-24)33(30,31)28(23-10-8-20(2)9-11-23)19-26(29)27-17-16-21-6-4-5-7-22(21)18-27/h4-15H,3,16-19H2,1-2H3 INCHIAUX=CCIHFNCEUSGBES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109211 SCANS=6777 57.2024 3324.0 64.016159 13729.0 67.395233 3277.0 74.839706 2899.0 92.373589 3735.0 97.124977 2958.0 97.255379 3200.0 102.349586 3137.0 128.05957 5816.0 129.054733 17180.0 129.231476 3988.0 131.046631 15060.0 142.062866 95356.0 154.062729 217053.0 155.070435 89384.0 160.049484 48263.0 160.073532 3838.0 183.065887 4501.0 187.060287 6542.0 195.08902 5080.0 215.054703 32849.0 244.110306 16817.0 301.13031 72564.0 302.138489 358528.0 334.127228 4156.0 343.162811 4426.0 350.891571 4361.0 487.166107 4338914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109212 PEPMASS=406.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(indol-3-ylmethylene)-1,3-diphenyl-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2c[nH]c3ccccc23)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 INCHI=InChI=1S/C25H17N3O3/c29-23-21(15-17-16-26-22-14-8-7-13-20(17)22)24(30)28(19-11-5-2-6-12-19)25(31)27(23)18-9-3-1-4-10-18/h1-16,26H INCHIAUX=VSTWCIUULOBCGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109212 SCANS=6778 60.561138 3052.0 63.73732 2792.0 68.200249 2869.0 73.981819 3039.0 74.616043 2638.0 79.711281 2691.0 136.265244 4078.0 140.051071 12248.0 158.028397 3222.0 165.046173 6510.0 168.045654 611734.0 243.092896 1424340.0 287.083466 28158.0 355.297516 3093.0 406.119995 2535854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109213 PEPMASS=408.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(indol-3-ylmethylene)-1,3-diphenyl-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2c[nH]c3ccccc23)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 INCHI=InChI=1S/C25H17N3O3/c29-23-21(15-17-16-26-22-14-8-7-13-20(17)22)24(30)28(19-11-5-2-6-12-19)25(31)27(23)18-9-3-1-4-10-18/h1-16,26H INCHIAUX=VSTWCIUULOBCGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109213 SCANS=6779 73.963669 3929.0 77.165779 3006.0 92.389977 4090.0 102.713318 2999.0 109.797653 3379.0 115.054047 3866.0 118.0653 4892.0 120.044342 177868.0 128.049606 38228.0 130.065048 30920.0 142.064835 15684.0 144.044113 16391.0 146.023514 22152.0 146.060074 22024.0 170.060013 289874.0 174.71994 3109.0 196.03923 74100.0 199.015366 5536.0 213.047287 3735.0 214.049698 169952.0 216.08017 3788.0 221.106781 37679.0 233.106064 5736.0 239.350067 3103.0 243.092667 27906.0 245.106567 85753.0 247.086487 4216.0 261.102081 55020.0 271.086273 437089.0 287.081238 11643.0 289.096741 1406273.0 294.739471 3760.0 349.226654 3576.0 408.133911 3734533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109214 PEPMASS=430.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(indol-3-ylmethylene)-1,3-diphenyl-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2c[nH]c3ccccc23)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 INCHI=InChI=1S/C25H17N3O3/c29-23-21(15-17-16-26-22-14-8-7-13-20(17)22)24(30)28(19-11-5-2-6-12-19)25(31)27(23)18-9-3-1-4-10-18/h1-16,26H INCHIAUX=VSTWCIUULOBCGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109214 SCANS=6780 51.636189 2228.0 55.34692 2268.0 70.518806 2552.0 78.537842 2465.0 94.061378 2844.0 108.829201 2405.0 119.89257 2430.0 122.255417 2661.0 206.967438 3133.0 212.13446 3189.0 369.256195 2883.0 389.172333 21073.0 395.029022 2960.0 430.115875 1480466.0 448.127136 18920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109215 PEPMASS=186.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-amino-2-oxohydroquinoline-3-carbonitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(O)nc2ccccc2c1N INCHI=InChI=1S/C10H7N3O/c11-5-7-9(12)6-3-1-2-4-8(6)13-10(7)14/h1-4H,(H3,12,13,14) INCHIAUX=WDULLPIFJCJVCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109215 SCANS=6781 62.227039 2350.0 74.668983 2673.0 84.959793 21011.0 92.373016 3087.0 114.955482 4341.0 115.953621 5725.0 116.971962 3868.0 132.044571 5608.0 132.96637 3481.0 133.964249 6280.0 136.205444 3153.0 141.044586 33487.0 150.58905 2478.0 168.056229 20525.0 185.056946 3457.0 186.066177 5571591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109216 PEPMASS=184.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-amino-2-oxohydroquinoline-3-carbonitrile CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(O)nc2ccccc2c1N INCHI=InChI=1S/C10H7N3O/c11-5-7-9(12)6-3-1-2-4-8(6)13-10(7)14/h1-4H,(H3,12,13,14) INCHIAUX=WDULLPIFJCJVCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109216 SCANS=6782 52.234169 2164.0 65.014191 3238.0 65.998047 20212.0 95.040352 2160.0 105.532837 2146.0 116.92878 24525.0 123.673782 2317.0 125.922157 4920.0 138.930191 3851.0 139.345535 2075.0 141.046143 27693.0 183.914017 24279.0 184.051941 1978715.0 184.218628 2222.0 203.519547 2218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109217 PEPMASS=208.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-amino-2-oxohydroquinoline-3-carbonitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(O)nc2ccccc2c1N INCHI=InChI=1S/C10H7N3O/c11-5-7-9(12)6-3-1-2-4-8(6)13-10(7)14/h1-4H,(H3,12,13,14) INCHIAUX=WDULLPIFJCJVCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109217 SCANS=6783 64.518784 2340.0 80.875412 1958.0 84.959953 79632.0 87.767509 2125.0 88.952904 2436.0 102.970253 10456.0 118.048462 2614.0 125.986359 24642.0 128.665863 2283.0 143.996887 36444.0 162.007736 2954.0 184.968552 29100.0 208.04808 891405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109218 PEPMASS=220.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-amino-2-oxohydroquinoline-3-carbonitrile CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(O)nc2ccccc2c1N INCHI=InChI=1S/C10H7N3O/c11-5-7-9(12)6-3-1-2-4-8(6)13-10(7)14/h1-4H,(H3,12,13,14) INCHIAUX=WDULLPIFJCJVCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109218 SCANS=6784 60.06263 2344.0 66.752151 2110.0 75.100639 2092.0 75.429039 2229.0 92.389526 2254.0 100.459381 2084.0 104.306534 2214.0 161.857773 4689.0 184.051941 78259.0 219.845581 22548.0 223.247772 2300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109219 PEPMASS=327.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-naphthylprop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1Cl)c1cccc2ccccc12 INCHI=InChI=1S/C19H12Cl2O/c20-15-10-8-14(18(21)12-15)9-11-19(22)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H/b11-9+ INCHIAUX=JUFIJEPROUYJLV-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109219 SCANS=6785 52.803589 3961.0 58.725399 3681.0 62.796452 5993.0 72.780922 4654.0 80.483109 3582.0 84.76619 4057.0 94.648788 3758.0 98.984283 77711.0 100.862198 4081.0 103.053833 7094.0 129.070129 5342.0 134.999969 9565.0 136.007309 169182.0 141.070053 9150.0 145.064728 9307.0 153.069916 242225.0 154.121277 4000.0 155.048965 199185.0 158.976486 29931.0 170.976303 3302939.0 172.956375 5559.0 174.97258 32347.0 174.991425 45658.0 181.064743 507246.0 190.545288 4326.0 198.224014 3730.0 198.971176 13438443.0 199.699661 6764.0 211.163528 6748.0 212.002014 34039.0 228.093933 16236.0 229.100906 24324.0 239.085678 23154.0 240.190613 4923.0 244.028732 5261.0 249.047516 7905.0 250.054352 5895.0 250.999771 7838.0 256.087708 22181.0 257.069641 5364.0 257.095306 49530.0 263.061035 30739.0 264.070038 8737.0 267.929291 4783.0 274.054016 18852.0 277.040161 4362.0 278.874207 5602.0 285.022797 19454.0 291.056488 86003.0 292.064667 117578.0 299.038727 84568.0 309.022675 625488.0 312.008789 24946.0 326.377655 20019.0 327.033264 14161922.0 327.379303 48091.0 328.570038 5544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109220 PEPMASS=327.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-naphthylprop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1Cl)c1cccc2ccccc12 INCHI=InChI=1S/C19H12Cl2O/c20-15-10-8-14(18(21)12-15)9-11-19(22)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H/b11-9+ INCHIAUX=JUFIJEPROUYJLV-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109220 SCANS=6786 53.476669 2502.0 92.372833 3677.0 98.9842 26022.0 136.007523 34727.0 137.707474 2942.0 153.069595 40861.0 155.048828 39340.0 158.975754 4619.0 170.976044 620670.0 174.970535 5413.0 174.99263 6671.0 178.992676 3372.0 181.064453 96850.0 198.970947 2729384.0 212.002762 17157.0 228.0952 3845.0 239.084244 4685.0 257.095337 4776.0 286.566772 6812.0 291.056763 16944.0 292.064514 23458.0 295.070007 5278.0 295.570099 26672.0 299.037415 15780.0 299.887939 3984.0 306.578766 6844.0 307.077454 13025.0 309.022583 118753.0 324.331238 3807.0 327.033051 3000260.0 327.381958 5370.0 346.252197 3038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109221 PEPMASS=425.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)pr op-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(COc3cccc(C)c3C)c2)cc1 INCHI=InChI=1S/C26H26O4/c1-18-6-5-7-25(19(18)2)30-17-22-16-20(9-15-26(22)29-4)8-14-24(27)21-10-12-23(28-3)13-11-21/h5-16H,17H2,1-4H3/b14-8+ INCHIAUX=QAGHHHJTLDMMTR-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109221 SCANS=6787 73.321877 4067.0 85.78405 4332.0 135.043472 4763.0 143.047592 4060.0 144.054321 103951.0 171.041229 103290.0 180.432846 4755.0 263.069214 30553.0 273.086731 24443.0 275.104248 88901.0 276.07489 7715.0 288.921997 20539.0 289.084473 33285.0 303.098083 217563.0 304.106415 122524.0 305.114594 129321.0 306.085266 248519.0 336.096283 184010.0 344.127441 6508.0 345.136414 4366.0 357.146393 7019.0 393.14325 8583.0 410.146149 81485.0 422.903503 20115.0 424.161743 7406.0 425.171356 23923294.0 427.454102 17329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109222 PEPMASS=403.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)pr op-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(COc3cccc(C)c3C)c2)cc1 INCHI=InChI=1S/C26H26O4/c1-18-6-5-7-25(19(18)2)30-17-22-16-20(9-15-26(22)29-4)8-14-24(27)21-10-12-23(28-3)13-11-21/h5-16H,17H2,1-4H3/b14-8+ INCHIAUX=QAGHHHJTLDMMTR-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109222 SCANS=6788 55.01545 16754.0 55.018318 435142.0 66.744843 14034.0 67.393562 12103.0 69.005333 10820.0 69.033813 18450.0 71.049423 155743.0 76.600288 11156.0 77.252548 11466.0 79.054367 50242.0 85.028633 58815.0 91.053833 39012.0 92.382431 10544.0 95.048973 16995.0 104.290222 11930.0 105.069794 23318.0 106.962631 11899.0 107.085419 25898.0 115.054237 53292.0 117.069641 93789.0 121.064659 701693.0 131.049164 13500.0 133.065125 17655.0 135.043869 2385294.0 135.080276 1719234.0 143.049896 12911.0 145.064621 646979.0 147.080475 25616.0 149.05928 60578.0 159.080948 13835.0 161.059387 345754.0 161.073868 14338.0 165.070114 23438.0 167.086212 13824.0 173.059525 433156.0 174.067566 17662.0 178.077591 53945.0 179.085541 54386.0 180.093948 24300.0 183.080231 19339.0 189.069458 14341.0 190.077393 45968.0 191.08519 149770.0 192.093033 40824.0 193.101913 91831.0 194.072418 25405.0 195.080063 198096.0 196.088318 21904.0 197.095703 47714.0 202.07872 10969.0 206.072769 80483.0 207.080109 42040.0 208.088013 445536.0 209.095856 335943.0 210.103622 98908.0 210.360001 13630.0 210.380051 12341.0 211.075653 23705.0 213.090927 13200.0 218.072235 65552.0 219.079788 103455.0 220.088089 95785.0 221.095627 842950.0 222.103638 198761.0 223.07431 40952.0 223.111511 499801.0 224.08255 44946.0 225.090469 233147.0 225.12764 162167.0 226.099686 93852.0 227.10582 157642.0 233.095932 177627.0 234.06662 96526.0 235.073639 21640.0 235.111603 72602.0 236.08223 133451.0 237.091797 75511.0 238.098282 525202.0 239.106018 163423.0 240.77623 11210.0 248.082474 176284.0 249.090408 501878.0 250.097961 155583.0 251.106125 2489467.0 252.113068 105179.0 253.097702 11452.0 253.121796 1119562.0 263.106079 1821067.0 264.114349 21766.0 265.086182 19419.0 266.09314 452390.0 269.116699 1683175.0 279.103271 20585.0 279.8909 16166.0 281.116669 29473882.0 282.124542 19232.0 282.351685 15613.0 403.189392 6235105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109223 PEPMASS=425.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)pr op-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(COc3cccc(C)c3C)c2)cc1 INCHI=InChI=1S/C26H26O4/c1-18-6-5-7-25(19(18)2)30-17-22-16-20(9-15-26(22)29-4)8-14-24(27)21-10-12-23(28-3)13-11-21/h5-16H,17H2,1-4H3/b14-8+ INCHIAUX=QAGHHHJTLDMMTR-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109223 SCANS=6789 50.177219 2517.0 53.451099 3002.0 73.948532 2855.0 82.391869 3234.0 94.927322 2536.0 143.580154 2856.0 144.054565 5537.0 171.041489 6338.0 185.385101 3547.0 216.7771 2811.0 274.097229 3322.0 275.10498 6794.0 288.921051 3820.0 303.098633 26436.0 304.106049 14659.0 305.113495 14060.0 306.085541 27850.0 336.09613 23176.0 365.193024 6023.0 410.148712 5194.0 417.116241 3650.0 425.171234 3263616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109224 PEPMASS=345.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl][benzylsulfonyl]amine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O3S/c1-23-16-7-8-18-17(11-16)15(12-19-18)9-10-20-24(21,22)13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3 INCHIAUX=MGHVRUUNDIWVKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109224 SCANS=6790 65.03894 41027.0 87.527153 3448.0 91.054321 4670317.0 103.053886 6701.0 104.304718 4194.0 115.054176 6076.0 117.060493 7320.0 117.069801 219245.0 119.085136 8239.0 120.080597 207660.0 129.070328 3856.0 130.065643 4826.0 131.072861 8489.0 132.080368 4618.0 136.075546 26900.0 142.065643 7046.0 143.07283 36124.0 144.080627 19336.0 145.088257 14113.0 147.067551 5676.0 147.080215 5686.0 148.075272 32278.0 155.072495 25473.0 158.059265 5159.0 158.082794 4001.0 159.067612 162270.0 160.075485 250077.0 161.081787 135852.0 162.055634 8274.0 162.091095 333153.0 172.075241 12774.0 173.066956 8226.0 173.083435 197490.0 174.091156 6148811.0 176.071426 4713.0 186.091019 181297.0 189.102081 90378.0 190.1091 31636.0 200.838684 3806.0 207.102814 6567.0 217.088287 15436.0 218.095993 15955.0 221.119354 5210.0 232.112259 27313.0 233.119797 39694.0 234.091064 30074.0 235.097916 58494.0 236.112717 4682.0 236.142944 75273.0 238.122009 17850.0 248.106949 32985.0 249.114105 121076.0 249.141983 5737.0 252.137665 118457.0 262.120728 4841.0 264.137787 5110546.0 281.164276 268251.0 345.125702 581523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109225 PEPMASS=367.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl][benzylsulfonyl]amine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O3S/c1-23-16-7-8-18-17(11-16)15(12-19-18)9-10-20-24(21,22)13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3 INCHIAUX=MGHVRUUNDIWVKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109225 SCANS=6791 63.28664 3018.0 68.636871 2887.0 78.618752 2861.0 92.391678 2710.0 95.693291 2580.0 109.932861 3315.0 118.74588 2684.0 122.51223 3011.0 124.995323 2813.0 194.02533 5745.0 205.478485 3883.0 206.025055 3168.0 235.461563 3486.0 259.050934 6367.0 352.08374 5223.0 367.108063 5974318.0 368.932831 3429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109226 PEPMASS=343.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl][benzylsulfonyl]amine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O3S/c1-23-16-7-8-18-17(11-16)15(12-19-18)9-10-20-24(21,22)13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3 INCHIAUX=MGHVRUUNDIWVKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109226 SCANS=6792 53.171371 3149.0 54.4809 2993.0 63.96204 74499.0 64.969971 56840.0 66.89753 2874.0 70.031471 3305.0 73.969231 2792.0 78.973099 258216.0 79.525291 2671.0 79.957336 2818.0 80.964996 36259.0 82.41774 3418.0 91.981163 56432.0 92.99543 3228.0 93.960426 298034.0 112.985657 4059.0 134.491058 3270.0 140.36438 3056.0 142.993027 4896.0 145.053665 3775.0 146.987457 17563.0 158.006775 4149.0 160.040451 112708.0 169.875092 4080.0 170.028183 3786031.0 170.189896 3063.0 178.993515 12064.0 187.088303 3109.0 189.103668 13498.0 192.989426 14156.0 206.897736 21075.0 228.991959 4563.0 230.985229 6480.0 258.981934 5331.0 274.886292 17775.0 278.987732 3919.0 282.980347 5617.0 283.796997 3069.0 298.994446 11821.0 302.96814 21629.0 322.987152 7049.0 324.972687 4041.0 328.089417 5529.0 342.981018 200631.0 343.112427 1939333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109227 PEPMASS=389.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl][benzylsulfonyl]amine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O3S/c1-23-16-7-8-18-17(11-16)15(12-19-18)9-10-20-24(21,22)13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3 INCHIAUX=MGHVRUUNDIWVKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109227 SCANS=6793 54.902241 2406.0 78.973122 3929.0 82.419281 2492.0 92.400726 3904.0 93.960007 3584.0 102.391373 2496.0 104.310837 3671.0 118.682114 4120.0 154.994019 3102.0 170.028305 228295.0 170.988129 5606.0 190.993866 4876.0 211.155701 2621.0 211.933502 3046.0 216.989777 4157.0 240.989639 4831.0 254.986221 10587.0 274.992645 2921.0 282.981293 12753.0 302.987518 14993.0 304.982513 111529.0 320.889191 3303.0 324.988617 33386.0 343.112152 423544.0 348.973419 12156.0 350.999878 2666.0 368.977264 17899.0 388.988373 38918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109228 PEPMASS=389.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(24R)-12,25-dimethyldispiro[1,3-dioxolane-4,4'-1,3-dioxolane-5',14''-tetracycl o[8.7.0.0<2,7>.0<11,15>]heptadecane]-16-en-15-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC21OCOC12COCO2 INCHI=InChI=1S/C23H32O5/c1-20-8-5-16(24)11-15(20)3-4-17-18(20)6-9-21(2)19(17)7-10-22(21)23(28-14-26-22)12-25-13-27-23/h11,17-19H,3-10,12-14H2,1-2H3/t17?,18?,19?,20?,21?,22-,23?/m1/s1 INCHIAUX=WFZVFCIUAYURKP-RHFCGKNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109228 SCANS=6794 50.802639 15940.0 50.872021 13906.0 51.522011 14672.0 55.018269 28823.0 55.054749 15708.0 67.054573 55667.0 69.070236 65859.0 70.096687 15850.0 79.054413 209031.0 81.070107 328972.0 83.049294 486620.0 85.064819 33525.0 89.023468 242362.0 91.054466 36387.0 93.069931 183160.0 95.049103 18187.0 95.085579 225438.0 97.064796 8265899.0 98.851433 15904.0 99.043442 20458.0 101.059731 16770.0 105.069862 176601.0 107.085503 189895.0 109.064751 7532640.0 109.101173 84706.0 111.044113 17697.0 111.080223 62122.0 113.059647 30416.0 117.070053 53965.0 118.646156 19975.0 119.085571 192873.0 121.064987 194857.0 121.100868 108202.0 123.080269 498945.0 125.095787 28686.0 129.069931 33778.0 131.085434 208606.0 133.064362 23876.0 133.100952 324105.0 135.080536 109751.0 135.116516 111538.0 137.095703 99753.0 143.085205 199094.0 145.100967 444219.0 147.080124 94837.0 147.11673 302010.0 149.096283 137691.0 149.131851 33259.0 151.111664 34536.0 155.085175 134939.0 157.101257 215367.0 159.081024 33825.0 159.116592 388760.0 161.095734 143841.0 161.131775 253476.0 163.075989 115722.0 163.11145 332841.0 165.09108 70221.0 167.087738 16356.0 169.100662 306754.0 171.116577 318677.0 173.096222 118335.0 173.132217 624746.0 175.111847 157676.0 175.147614 178951.0 177.126968 186283.0 181.100479 88635.0 183.116013 186694.0 185.095963 26572.0 185.132217 341380.0 187.110748 121633.0 187.147949 427221.0 189.126968 211988.0 189.16539 18018.0 191.106323 23326.0 191.142593 71642.0 193.099579 18116.0 195.117523 129341.0 197.132431 392830.0 199.112076 69711.0 199.147644 236824.0 201.128769 122098.0 201.163986 34646.0 203.142746 278619.0 205.122726 25586.0 205.159149 61326.0 207.116791 35786.0 207.13652 18134.0 209.131943 183506.0 211.147675 235688.0 213.126511 56957.0 213.163635 188386.0 213.597946 23208.0 215.142685 441494.0 215.70433 15568.0 217.158661 97016.0 221.132507 68889.0 221.154144 26072.0 223.147415 128462.0 225.12674 23563.0 225.162933 151811.0 227.143997 127952.0 227.178421 28072.0 229.158676 133528.0 231.138641 30904.0 231.172623 23720.0 233.132141 18323.0 233.15387 179880.0 235.147156 125156.0 237.163605 29063.0 239.144165 21679.0 239.179642 16319.0 241.158768 111303.0 241.195206 27821.0 243.17337 29206.0 245.153381 229445.0 247.170593 25543.0 249.163406 31284.0 251.138992 23200.0 251.178101 217859.0 253.158813 148855.0 253.194595 326438.0 255.173935 67243.0 257.152069 23107.0 259.168335 95331.0 263.160767 194169.0 265.161224 32191.0 265.194305 172316.0 267.174194 99690.0 267.20636 19413.0 269.189056 1293756.0 271.205139 462248.0 275.180054 179100.0 277.175659 127673.0 281.187592 119859.0 283.171295 41588.0 283.204773 401049.0 283.238525 31408.0 290.073914 18833.0 293.151703 20426.0 293.189514 924161.0 295.205109 119470.0 299.199036 218949.0 301.215485 2191859.0 311.199768 1487943.0 313.214966 71629.0 323.199554 95450.0 329.210358 1372439.0 341.209961 1078101.0 359.168732 32609.0 359.220734 1572896.0 389.231445 47563692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109229 PEPMASS=313.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1-carbamoyl-2-phenylethyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(Cc1ccccc1)N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H16N2O4/c18-16(20)13(8-11-4-2-1-3-5-11)19-17(21)12-6-7-14-15(9-12)23-10-22-14/h1-7,9,13H,8,10H2,(H2,18,20)(H,19,21) INCHIAUX=ASOPKRIVVRPMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109229 SCANS=6795 60.53685 3547.0 65.039139 9116.0 66.742867 3307.0 73.950737 2970.0 91.018593 3217.0 91.054413 28440.0 104.280884 2933.0 112.641029 2941.0 149.023376 5737948.0 157.968353 3371.0 164.839935 3752.0 169.161499 3393.0 225.090256 41179.0 248.900528 7285.0 266.964935 4165.0 268.096619 2958440.0 269.235474 3462.0 296.091431 1756471.0 313.117432 16991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109230 PEPMASS=335.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1-carbamoyl-2-phenylethyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(Cc1ccccc1)N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H16N2O4/c18-16(20)13(8-11-4-2-1-3-5-11)19-17(21)12-6-7-14-15(9-12)23-10-22-14/h1-7,9,13H,8,10H2,(H2,18,20)(H,19,21) INCHIAUX=ASOPKRIVVRPMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109230 SCANS=6796 55.06324 2317.0 56.596432 2441.0 75.87381 3115.0 92.1511 2753.0 92.375237 3278.0 113.505951 2543.0 118.358322 2793.0 143.157684 2763.0 154.220795 2786.0 229.887634 2539.0 318.07428 6228.0 333.571075 2938.0 335.099731 2905643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109231 PEPMASS=311.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1-carbamoyl-2-phenylethyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(Cc1ccccc1)N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H16N2O4/c18-16(20)13(8-11-4-2-1-3-5-11)19-17(21)12-6-7-14-15(9-12)23-10-22-14/h1-7,9,13H,8,10H2,(H2,18,20)(H,19,21) INCHIAUX=ASOPKRIVVRPMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109231 SCANS=6797 60.541988 2368.0 65.742607 2365.0 73.959007 2965.0 74.570351 2669.0 77.100418 2403.0 92.385117 2504.0 98.363358 2489.0 129.993988 2594.0 146.061142 285053.0 146.960999 30835.0 164.03537 969531.0 174.956055 209931.0 206.893509 2426.0 210.416397 4685.0 220.049072 40310.0 242.383316 2378.0 242.943436 39354.0 266.081573 2942.0 281.749817 2863.0 311.104126 921951.0 388.452515 2819.0 545.349426 2552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109232 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1-carbamoyl-2-phenylethyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(Cc1ccccc1)N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H16N2O4/c18-16(20)13(8-11-4-2-1-3-5-11)19-17(21)12-6-7-14-15(9-12)23-10-22-14/h1-7,9,13H,8,10H2,(H2,18,20)(H,19,21) INCHIAUX=ASOPKRIVVRPMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109232 SCANS=6798 59.42334 2165.0 60.440479 2411.0 66.198853 2353.0 72.739639 2235.0 91.04805 2276.0 96.023758 2070.0 109.86866 2209.0 138.985672 2240.0 146.06131 48195.0 164.035507 195158.0 166.925064 2278.0 220.049744 3490.0 268.849884 3408.0 311.104004 565728.0 312.840759 4464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109233 PEPMASS=519.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[4-({[(3,4,5-trimethoxyphenyl)methyl]amino}sulfonyl)phenyl]methyl}benzo[c]a zolidine-1,3-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N2O7S/c1-32-21-12-17(13-22(33-2)23(21)34-3)14-26-35(30,31)18-10-8-16(9-11-18)15-27-24(28)19-6-4-5-7-20(19)25(27)29/h4-13,26H,14-15H2,1-3H3 INCHIAUX=CPYHXXZSEBKRQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109233 SCANS=6799 63.903351 2696.0 66.737503 2924.0 86.997322 2607.0 102.011337 2786.0 113.444412 2830.0 136.584488 2606.0 146.47374 2592.0 181.085983 73416.0 212.962387 3173.0 332.872162 2626.0 519.119507 1408962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109234 PEPMASS=497.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[4-({[(3,4,5-trimethoxyphenyl)methyl]amino}sulfonyl)phenyl]methyl}benzo[c]a zolidine-1,3-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N2O7S/c1-32-21-12-17(13-22(33-2)23(21)34-3)14-26-35(30,31)18-10-8-16(9-11-18)15-27-24(28)19-6-4-5-7-20(19)25(27)29/h4-13,26H,14-15H2,1-3H3 INCHIAUX=CPYHXXZSEBKRQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109234 SCANS=6800 66.076263 2670.0 72.047188 2453.0 87.332108 2517.0 107.048813 5615.0 125.584953 2893.0 130.028702 70469.0 136.051697 11177.0 138.067657 12869.0 148.051804 11436.0 154.062378 47152.0 160.039673 17273.0 166.062439 115319.0 169.085861 219312.0 181.085922 1343777.0 195.088043 4264.0 196.095779 12636.0 197.100143 5582.0 220.608139 2789.0 236.070343 158587.0 251.056198 31967.0 264.076416 139156.0 318.042572 203337.0 329.058685 171318.0 465.113678 3067.0 480.1073 5955.0 497.137207 51531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109235 PEPMASS=495.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[4-({[(3,4,5-trimethoxyphenyl)methyl]amino}sulfonyl)phenyl]methyl}benzo[c]a zolidine-1,3-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N2O7S/c1-32-21-12-17(13-22(33-2)23(21)34-3)14-26-35(30,31)18-10-8-16(9-11-18)15-27-24(28)19-6-4-5-7-20(19)25(27)29/h4-13,26H,14-15H2,1-3H3 INCHIAUX=CPYHXXZSEBKRQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109235 SCANS=6801 55.158909 2827.0 63.962181 6336.0 63.993141 2948.0 64.969849 19269.0 112.985413 6692.0 134.025116 4671.0 146.024521 305006.0 163.027634 3666.0 164.928009 2998.0 178.05072 14818.0 180.066422 5187.0 196.434631 2833.0 210.521744 3468.0 266.968597 3632.0 290.951172 3429.0 300.033295 88502.0 315.044495 4172.0 388.834259 3835.0 434.056671 6644.0 435.064911 13393.0 464.067871 48954.0 465.075867 18173.0 470.418457 2929.0 479.092285 140332.0 480.100983 22473.0 495.123779 1430156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109236 PEPMASS=991.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[4-({[(3,4,5-trimethoxyphenyl)methyl]amino}sulfonyl)phenyl]methyl}benzo[c]a zolidine-1,3-dione CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N2O7S/c1-32-21-12-17(13-22(33-2)23(21)34-3)14-26-35(30,31)18-10-8-16(9-11-18)15-27-24(28)19-6-4-5-7-20(19)25(27)29/h4-13,26H,14-15H2,1-3H3 INCHIAUX=CPYHXXZSEBKRQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109236 SCANS=6802 81.756432 4752.0 81.864273 4058.0 112.986214 6514.0 120.144821 3975.0 146.024673 188182.0 146.036911 7790.0 174.955933 8786.0 178.051346 21319.0 300.033783 64022.0 315.042023 4665.0 435.066986 6280.0 464.069031 27937.0 465.076782 21519.0 479.092621 151532.0 495.12384 1219785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109237 PEPMASS=464.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109237 SCANS=6803 53.883171 141746.0 64.043839 165629.0 66.946327 146971.0 73.95031 136570.0 74.02449 35047892.0 78.068207 152774.0 85.607193 135420.0 90.889893 145944.0 92.376091 162575.0 102.041039 143327.0 104.282379 147354.0 118.647041 129313.0 136.198685 152310.0 157.968689 175345.0 212.117844 173201.0 349.304169 168192.0 400.28656 919024.0 402.302399 3897116.0 420.313293 237048.0 446.290131 304648.0 464.302094 185494864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109238 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109238 SCANS=6804 53.86895 68312.0 56.495892 76324.0 72.003113 69147.0 76.039879 1144001.0 81.070297 114765.0 85.065163 81101.0 93.070107 74808.0 95.085938 152483.0 105.069717 77979.0 107.085693 181831.0 109.101486 161186.0 118.638817 85306.0 118.750038 65833.0 119.085876 118638.0 121.101448 119781.0 121.633499 66813.0 133.101395 103965.0 145.100815 143828.0 147.116547 113287.0 157.101105 94400.0 158.081345 572511.0 159.116531 158420.0 161.131989 132125.0 171.116058 132948.0 183.116592 104411.0 185.132782 111002.0 187.148956 80254.0 199.147598 329018.0 201.163422 127558.0 209.132126 697193.0 211.148849 133226.0 213.16362 540984.0 215.178299 85244.0 223.147995 93085.0 225.163132 431695.0 227.143036 691860.0 227.180176 303581.0 241.19455 154133.0 243.174881 113632.0 263.180023 77280.0 293.224274 118563.0 295.241241 158644.0 319.242157 1044585.0 337.252136 2535532.0 354.252563 82582.0 355.262543 154631.0 412.284027 8686308.0 430.294434 4763520.0 448.305054 1766537.0 466.314728 1439311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109239 PEPMASS=448.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109239 SCANS=6805 51.155418 25998.0 55.05442 47834.0 60.258091 31754.0 66.05674 30009.0 76.039886 956807.0 79.054176 33494.0 81.069893 140962.0 85.064774 71349.0 93.069733 63861.0 95.086029 234345.0 105.069817 114864.0 107.085022 203696.0 109.100647 191239.0 119.085167 152151.0 121.100883 74218.0 131.084946 114809.0 133.100861 67298.0 135.115997 147342.0 136.192093 33526.0 137.094757 30021.0 145.100586 166178.0 147.116043 190913.0 152.375931 32535.0 157.100571 203276.0 158.0811 588132.0 159.116974 305680.0 161.131851 113050.0 169.100998 58159.0 171.116104 142449.0 173.132202 109110.0 175.111847 48332.0 175.147476 52153.0 183.116196 75603.0 185.095474 32151.0 185.13237 244837.0 185.374664 33783.0 187.14711 58060.0 189.12619 58958.0 195.117111 33598.0 197.132111 63388.0 198.11171 51838.0 199.147995 474042.0 201.162827 127875.0 209.132019 605839.0 211.148148 212056.0 213.163864 528614.0 215.178055 68837.0 223.146576 155436.0 224.126434 43672.0 225.162781 161091.0 227.142609 555644.0 227.17923 351006.0 229.157196 128260.0 237.163101 133208.0 239.178329 54549.0 241.157089 71525.0 241.194794 219383.0 243.173172 68592.0 249.163544 36742.0 250.14357 45691.0 253.192444 39649.0 255.17421 65034.0 263.178314 57321.0 281.18866 63048.0 293.225159 157570.0 295.206787 91170.0 295.241791 151888.0 304.190826 50550.0 309.25827 59461.0 318.206116 63989.0 319.203033 58185.0 319.241699 1198681.0 337.252106 3378754.0 355.26123 153367.0 370.237091 58570.0 373.272675 32722.0 394.27359 51779.0 412.284027 10498856.0 430.294525 5038388.0 448.305145 2706425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109240 PEPMASS=929.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109240 SCANS=6806 67.439796 6161.0 74.024467 1393541.0 193.261536 6128.0 299.845398 5985.0 400.284302 27270.0 401.448547 6875.0 402.301849 126488.0 420.310242 27581.0 446.289886 25675.0 464.302063 21144272.0 465.302856 26407.0 519.29834 7589.0 520.414246 6573.0 929.612061 1608386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109241 PEPMASS=447.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prednisolone acetate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109241 SCANS=6807 92.382027 3341.0 101.024597 23482.0 101.126457 2790.0 104.290863 2887.0 109.16906 2631.0 110.705078 2516.0 111.868446 2456.0 118.658623 4377.0 137.059479 2707.0 142.319839 2499.0 146.961349 17290.0 152.458176 2500.0 174.955948 219724.0 175.95961 3563.0 184.631378 2877.0 187.076767 3139.0 207.853943 15167.0 242.915222 6230.0 242.94339 183319.0 295.134644 5646.0 299.164581 24867.0 303.450958 3186.0 310.930664 63660.0 313.143188 3652.0 327.159698 56007.0 329.176392 71954.0 341.175293 42057.0 359.186951 13386.0 361.165222 3835.0 365.174744 3614.0 371.186676 62517.0 378.917999 19969.0 383.18689 24284.0 401.197144 555644.0 417.206818 3762.0 447.203033 213100.0 566.554626 2719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109242 PEPMASS=403.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prednisolone acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109242 SCANS=6808 52.765228 2743.0 61.02879 7177.0 69.070267 5591.0 73.949333 3385.0 79.054192 3690.0 81.069969 14372.0 82.393417 3409.0 83.049294 6570.0 85.064987 15992.0 91.054153 5961.0 93.069794 14520.0 95.085632 13836.0 97.064781 12842.0 97.345886 2789.0 99.043854 10118.0 99.080223 4121.0 101.023399 60078.0 101.059593 13956.0 103.038483 4505.0 104.278549 4477.0 105.069817 18683.0 107.085953 21990.0 109.064972 6632.0 111.080063 3383.0 115.039047 2825.0 117.069153 3505.0 119.085617 27151.0 121.064774 92480.0 121.100601 3329.0 123.080353 5862.0 125.05954 4508.0 127.455544 3059.0 131.085342 14044.0 131.303589 3369.0 133.064667 15098.0 133.101151 6174.0 135.0802 52079.0 139.075272 23356.0 143.070694 3464.0 143.084793 12072.0 145.064804 4558.0 145.101105 13882.0 147.08049 391803.0 149.096405 12658.0 151.074524 4541.0 155.086136 4638.0 157.063583 3114.0 157.101257 13339.0 158.073074 3467.0 159.080521 30480.0 161.096008 46707.0 163.074753 13978.0 163.111084 3016.0 165.091309 25876.0 169.970245 3399.0 171.080338 143969.0 173.096054 115854.0 179.106522 3962.0 183.079819 5252.0 185.095795 31998.0 187.111542 15027.0 191.106796 4865.0 195.080521 5643.0 195.116119 4411.0 197.096786 40719.0 199.111343 41049.0 207.100052 10347.0 208.087769 5886.0 209.096405 31506.0 210.103409 4637.0 211.077042 3319.0 211.112427 40683.0 213.091003 11334.0 213.127274 17503.0 215.106003 5212.0 221.0961 32147.0 221.133224 5264.0 222.103607 7176.0 223.111755 135589.0 224.119263 5678.0 225.126907 35400.0 227.142471 11678.0 235.11113 20230.0 237.089279 4829.0 237.127243 102383.0 239.142807 130193.0 245.097443 3156.0 245.132874 4963.0 246.106354 3418.0 247.111923 23335.0 247.13765 2740.0 248.119263 5246.0 249.127518 26902.0 251.108704 5874.0 251.143005 27410.0 253.121201 5554.0 255.137177 4585.0 259.112244 5432.0 260.118652 15124.0 261.127075 20316.0 261.159332 3134.0 263.142822 57091.0 264.15152 5415.0 265.122742 12683.0 265.158173 135521.0 266.166138 16345.0 267.174469 14465.0 271.147156 3989.0 274.135284 25825.0 277.158539 4130.0 279.138184 41178.0 279.174164 142801.0 283.167175 21686.0 285.185455 12620.0 289.158478 272324.0 292.144104 3155.0 295.169342 5403.0 297.184052 17362.0 307.168915 434061.0 325.179535 305697.0 343.190552 18234.0 349.179993 43289.0 367.190338 141643.0 385.200745 572304.0 403.21109 116804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109243 PEPMASS=385.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prednisolone acetate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109243 SCANS=6809 55.018589 4709.0 55.05476 16292.0 61.028831 56024.0 66.941689 3520.0 67.054604 21572.0 67.309624 3450.0 69.033958 15510.0 69.070091 30810.0 71.049583 16621.0 79.054588 30840.0 81.033882 8128.0 81.070053 59829.0 83.049561 37271.0 83.085411 4218.0 85.064957 46730.0 86.223373 3646.0 87.04435 6735.0 91.054268 46456.0 93.070023 73710.0 95.049248 17162.0 95.085587 47660.0 97.064796 61732.0 99.044151 40631.0 99.080391 20320.0 101.023293 318133.0 101.059647 48005.0 103.03891 25201.0 105.069794 90770.0 107.048973 17824.0 107.085472 112162.0 109.064819 41167.0 109.100891 8053.0 111.043983 25834.0 111.080498 21068.0 113.059937 9365.0 115.054527 5957.0 115.075363 6882.0 117.069649 27455.0 119.048576 4613.0 119.085541 135812.0 121.064728 527359.0 121.100929 29384.0 123.044029 5650.0 123.08062 50421.0 125.059631 58656.0 127.075142 7163.0 128.061462 4051.0 129.055939 4276.0 129.069763 21774.0 131.08551 86879.0 133.064819 91294.0 133.101105 54157.0 135.080368 431419.0 137.059723 23722.0 137.096222 23865.0 139.075363 104750.0 139.825546 3928.0 143.072464 5826.0 143.085648 57491.0 145.064972 59047.0 145.101288 79555.0 147.080414 1876644.0 149.096039 76348.0 151.075455 52703.0 151.111603 7157.0 153.069763 4816.0 153.09082 8356.0 155.071701 6051.0 155.085114 35526.0 157.064331 15139.0 157.086884 6843.0 157.100769 75342.0 157.961472 3618.0 158.072525 22182.0 159.080338 156284.0 159.116699 17518.0 161.095963 237955.0 163.075317 66094.0 163.111099 28987.0 165.090958 104585.0 165.126785 4548.0 166.078445 5830.0 167.085602 23507.0 169.101334 18830.0 171.080368 647787.0 171.115463 45057.0 173.096039 749871.0 175.111588 50042.0 177.089905 27994.0 179.088409 4252.0 179.106659 21744.0 180.092911 6191.0 181.085541 23884.0 181.101349 41274.0 183.080307 24907.0 183.116196 9129.0 184.087997 5685.0 185.061737 5136.0 185.095978 158388.0 185.13118 4567.0 186.104294 5175.0 187.076447 28903.0 187.111786 106866.0 189.090836 24236.0 189.127014 8297.0 190.077316 4345.0 191.106888 62944.0 193.101288 16585.0 195.080475 31194.0 195.117096 33942.0 196.088089 18193.0 197.096161 184625.0 197.129456 7781.0 198.103882 5619.0 199.077057 7582.0 199.111618 208418.0 201.127563 24118.0 203.106064 8448.0 205.101105 28807.0 205.122437 16931.0 206.109497 4985.0 207.100693 25970.0 207.117661 15573.0 208.088257 44536.0 209.096283 118701.0 209.131516 26692.0 210.103149 30845.0 211.075974 8482.0 211.111603 186223.0 211.146225 4980.0 212.118912 15452.0 213.091599 34023.0 213.127228 116346.0 215.106354 22345.0 217.102112 4640.0 217.122284 65050.0 219.078903 4935.0 219.11702 29870.0 221.095718 101055.0 221.132751 38784.0 222.10405 61511.0 223.111557 569900.0 224.119003 40686.0 225.090118 7609.0 225.09967 5319.0 225.127258 165949.0 226.134903 22839.0 227.105865 16165.0 227.143021 53494.0 232.123306 7658.0 233.095566 24941.0 234.103546 29170.0 235.111511 73464.0 236.120209 6930.0 237.092178 22001.0 237.126999 476419.0 238.133438 6106.0 239.142654 484751.0 241.123566 10656.0 241.158951 26723.0 245.09491 8678.0 245.132385 16229.0 246.103928 7731.0 247.111404 75762.0 247.146896 18881.0 248.12001 28622.0 249.127182 111572.0 249.162949 35709.0 250.135193 9170.0 251.107361 21792.0 251.142792 140083.0 253.121429 19656.0 253.156815 4143.0 255.137772 57089.0 256.124878 5826.0 259.112183 32777.0 260.119049 48535.0 261.127258 84102.0 261.163696 32441.0 263.142548 179928.0 264.120972 4875.0 264.149445 36805.0 265.122406 46087.0 265.158112 456876.0 266.165558 129273.0 267.140503 14034.0 267.172882 89097.0 271.146484 33103.0 274.134918 116404.0 274.166595 6222.0 275.144226 4000.0 276.150635 16354.0 277.159088 53165.0 278.12854 4607.0 279.138153 120596.0 279.173981 517029.0 281.153931 19012.0 283.168762 62779.0 285.184448 141061.0 287.141907 4951.0 289.158264 977760.0 292.146393 8724.0 294.161316 7560.0 295.168701 35008.0 297.148132 14067.0 297.184387 80253.0 307.168762 1422138.0 313.178711 7163.0 321.184082 5807.0 325.179382 927298.0 331.169067 5018.0 339.193909 17513.0 343.189392 143380.0 349.179535 156703.0 357.202667 4648.0 363.488251 3851.0 367.189728 487609.0 383.254059 6736.0 385.2005 5376617.0 387.164337 4124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109244 PEPMASS=401.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prednisolone acetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109244 SCANS=6810 50.076561 2697.0 58.895061 5056.0 58.981911 3937.0 59.013512 4918217.0 59.13221 3688.0 71.013634 3739.0 73.029221 25526.0 90.995689 3162.0 92.381813 3833.0 101.024513 25911.0 104.289467 3543.0 112.13179 3204.0 112.986061 3098.0 118.658081 2892.0 123.045326 4903.0 125.061188 6910.0 137.061188 15563.0 172.053116 3905.0 173.098511 3077.0 187.076447 31003.0 202.24321 3452.0 211.577591 2908.0 264.360443 3628.0 280.111206 23500.0 284.141174 5513.0 295.135223 37851.0 299.164948 86312.0 311.165741 4653.0 313.145172 15199.0 326.15155 4044.0 327.160461 130983.0 327.202118 6159.0 329.176025 90145.0 341.176056 172937.0 345.169556 12290.0 371.188202 26227.0 383.187592 6386.0 400.835663 5083.0 401.197052 592265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109245 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5- INCHIAUX=BOJKULTULYSRAS-ACAGNQJTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109245 SCANS=6811 53.59745 2614.0 60.5354 2554.0 92.373817 3460.0 136.205368 3273.0 146.938431 14030.0 147.44722 2129.0 190.928619 29981.0 204.797104 2696.0 211.298218 2718.0 258.913086 14541.0 287.20163 222408.0 303.197388 3484.0 319.191711 15566.0 326.899078 12092.0 331.191589 722158.0 349.201935 103908.0 377.195923 4346.0 395.207458 188829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109246 PEPMASS=333.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5- INCHIAUX=BOJKULTULYSRAS-ACAGNQJTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109246 SCANS=6812 55.054588 4826.0 67.054466 22341.0 69.070183 16865.0 73.942642 2910.0 78.51722 2864.0 79.054352 19449.0 81.070137 47638.0 83.049202 14041.0 83.085472 4457.0 91.054176 17110.0 93.070183 44537.0 95.085587 76256.0 97.064537 16799.0 99.044418 3163.0 105.069901 62867.0 107.085487 56990.0 109.064667 11753.0 109.10112 55982.0 110.885963 2948.0 111.044006 76479.0 111.080383 174573.0 113.022797 3549.0 115.039047 6765.0 117.069588 18976.0 119.076202 4545.0 119.085487 86709.0 121.101067 75465.0 123.116531 16366.0 123.292351 2797.0 124.674004 2844.0 125.059334 6271.0 125.0951 2674.0 129.054565 20692.0 129.069168 13055.0 131.085556 48422.0 133.064529 4092.0 133.101181 95613.0 135.079926 11397.0 135.116241 16920.0 137.05957 6862.0 137.096161 14951.0 137.820175 2601.0 139.111481 6396.0 143.085953 21639.0 145.101151 176199.0 147.116714 205456.0 149.095276 4923.0 149.13237 17909.0 151.075104 6473.0 151.111649 13542.0 155.085327 14353.0 157.101273 27078.0 159.080399 6984.0 159.11673 56636.0 161.096573 4410.0 161.132187 22237.0 163.07518 18223.0 163.111557 4825.0 163.147568 6818.0 165.090637 5921.0 169.101212 22626.0 169.882309 3045.0 171.080643 5285.0 171.116486 24879.0 173.05899 5315.0 173.095215 5033.0 173.132568 34855.0 174.14122 3921.0 175.07518 12243.0 175.148071 278524.0 176.156235 21520.0 177.091156 37639.0 177.163513 20950.0 181.10051 10444.0 183.116638 17249.0 185.095673 6428.0 185.132523 12165.0 185.371414 3461.0 187.074493 15341.0 187.148026 265394.0 188.155762 22467.0 189.090744 25104.0 189.163361 6681.0 191.106049 22950.0 191.142426 12403.0 193.085541 5461.0 195.116959 12010.0 197.097336 4038.0 197.132645 5207.0 199.112656 5151.0 199.147858 16926.0 201.091904 24528.0 201.163574 16401.0 203.106598 36458.0 205.085663 6147.0 205.123245 8845.0 205.158615 253052.0 206.166214 12776.0 207.101059 19893.0 209.13205 11432.0 211.147888 26212.0 213.090897 7189.0 213.128525 4538.0 213.163925 23196.0 215.106659 38697.0 217.122452 19756.0 219.099915 4524.0 221.116699 31360.0 227.10643 40945.0 229.122314 25739.0 231.138947 4277.0 233.116699 12398.0 235.13147 5595.0 237.126373 4449.0 239.142105 12017.0 241.121765 53083.0 243.13736 11171.0 245.117767 4221.0 251.178894 12004.0 253.194916 3078.0 255.137741 68425.0 257.153442 206448.0 259.132782 4554.0 269.153625 15821.0 269.188904 6905.0 273.148224 6890.0 273.183411 3413.0 275.164001 67801.0 285.184662 274506.0 287.199554 14772.0 297.18454 219957.0 303.195251 163561.0 315.194977 297777.0 333.205566 1092603.0 352.002441 2999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109247 PEPMASS=385.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5- INCHIAUX=BOJKULTULYSRAS-ACAGNQJTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109247 SCANS=6813 59.559761 2356.0 63.75079 2156.0 66.878014 2182.0 81.135406 2370.0 99.618759 2422.0 104.291924 2979.0 108.952759 2215.0 112.985786 215072.0 118.661621 2855.0 119.405083 2954.0 154.974396 2482.0 180.973038 41757.0 208.128952 2642.0 209.499878 10211.0 243.879654 12704.0 248.960403 92839.0 248.988312 3863.0 261.890259 13429.0 298.870789 3591.0 316.88092 11130.0 316.949402 12047.0 317.882599 3309.0 338.862518 10423.0 339.867645 10374.0 357.878845 11855.0 385.178894 370448.0 641.720337 2599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109248 PEPMASS=381.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3-methoxy-4-propoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic ac id CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C22H24N2O4/c1-3-10-28-18-9-8-13(11-19(18)27-2)20-21-15(12-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-9,11,17,20,23-24H,3,10,12H2,1-2H3,(H,25,26) INCHIAUX=ATSXTPFQAGOKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109248 SCANS=6814 53.333988 3140.0 63.103081 2991.0 74.02404 14857.0 88.309441 3008.0 121.064499 12972.0 130.065201 27568.0 137.059738 751965.0 144.080933 33679.0 146.060104 15141.0 149.060013 5288.0 152.07016 12856.0 154.065262 35813.0 159.091202 7753.0 169.076218 5518.0 171.091629 183189.0 171.108215 6478.0 172.099243 3422.0 172.111954 154908.0 179.106598 1379654.0 188.070419 21109.0 194.117477 38480.0 204.080673 6281.0 206.096558 46390.0 206.115509 5288.0 208.113495 4145.0 208.133072 29309.0 210.077393 4187.0 213.110275 3694.0 215.081329 62890.0 216.079834 3546.0 217.08847 12046.0 220.074738 5602.0 222.090714 5465.0 232.075287 24843.0 233.083298 36877.0 234.091095 242122.0 236.070374 3215.0 236.079575 5619.0 236.106445 82113.0 248.10675 619617.0 249.115524 5403.0 250.086258 16134.0 251.093994 42170.0 252.101074 215753.0 264.101562 195884.0 265.110413 16450.0 266.11734 807828.0 275.130066 3469.0 276.13797 178992.0 292.13147 7154.0 294.148438 821902.0 306.148407 77107.0 307.156281 304143.0 308.164093 1148136.0 320.16507 18059.0 337.190521 60046.0 346.144379 6030.0 363.168457 4546.0 364.154236 14382.0 381.180511 2076146.0 383.122894 4230.0 387.039124 3409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109249 PEPMASS=379.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3-methoxy-4-propoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic ac id CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C22H24N2O4/c1-3-10-28-18-9-8-13(11-19(18)27-2)20-21-15(12-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-9,11,17,20,23-24H,3,10,12H2,1-2H3,(H,25,26) INCHIAUX=ATSXTPFQAGOKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109249 SCANS=6815 60.536758 3808.0 65.216988 2549.0 66.225723 2754.0 71.013206 5823.0 72.008873 371633.0 80.756828 2648.0 92.050552 401837.0 108.022118 3957.0 109.029091 6873.0 116.050713 543068.0 123.045288 110894.0 123.055237 4365.0 136.053131 5052.0 144.081528 4685.0 146.960678 11872.0 156.069885 31631.0 167.061707 39035.0 168.068451 5234.0 169.077362 111796.0 174.956299 117392.0 200.071106 6051.0 204.103745 3496.0 242.943832 61124.0 248.072281 24438.0 250.088791 12444.0 250.109451 166351.0 260.071777 43630.0 262.087341 6321.0 263.095612 94409.0 263.554535 3152.0 275.095917 72335.0 276.10379 27564.0 277.098572 119069.0 289.098755 18812.0 291.114166 47012.0 292.122345 114678.0 296.094421 5159.0 306.108459 5307.0 306.15036 44159.0 307.145721 80478.0 310.930786 11705.0 318.150818 60809.0 333.161621 308476.0 335.083221 7618.0 335.177155 1216716.0 379.167053 1557261.0 455.113953 3185.0 512.273926 3399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109250 PEPMASS=425.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3-methoxy-4-propoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic ac id CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C22H24N2O4/c1-3-10-28-18-9-8-13(11-19(18)27-2)20-21-15(12-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-9,11,17,20,23-24H,3,10,12H2,1-2H3,(H,25,26) INCHIAUX=ATSXTPFQAGOKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109250 SCANS=6816 53.45446 1968.0 54.189201 2305.0 54.36282 2421.0 72.008919 4543.0 73.949829 3454.0 81.302879 2401.0 92.050583 4855.0 116.050774 10247.0 118.647957 2690.0 136.19928 2489.0 207.838058 14169.0 250.109207 3009.0 263.096466 2337.0 307.148712 2474.0 335.177887 19362.0 379.167542 73490.0 421.062195 2438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109251 PEPMASS=304.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1cccnc1 INCHI=InChI=1S/C12H13N7O3/c20-9(17-15-7-8-2-1-4-13-6-8)3-5-14-10-11(21)16-12(22)19-18-10/h1-2,4,6-7H,3,5H2,(H,14,18)(H,17,20)(H2,16,19,21,22)/b15-7+ INCHIAUX=PCNVPYXJHIVHBW-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109251 SCANS=6817 55.018311 13816.0 59.817131 2468.0 62.51194 2585.0 105.044693 121933.0 106.052742 4782.0 107.48185 3416.0 112.810333 3115.0 113.870064 2778.0 122.07119 2031274.0 129.040466 22511.0 141.040573 963697.0 148.050232 6704.0 158.071548 3423.0 164.081894 30259.0 176.081711 329343.0 180.888153 13369.0 183.051086 485731.0 190.872162 13518.0 197.890121 5576.0 198.898209 3456.0 208.882767 69536.0 217.171616 3274.0 224.879776 3599.0 226.893188 72385.0 252.87326 6431.0 266.868896 3083.0 280.867126 188848.0 298.87616 4778.0 303.882904 18569.0 304.114685 1876125.0 430.527679 2803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109252 PEPMASS=302.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1cccnc1 INCHI=InChI=1S/C12H13N7O3/c20-9(17-15-7-8-2-1-4-13-6-8)3-5-14-10-11(21)16-12(22)19-18-10/h1-2,4,6-7H,3,5H2,(H,14,18)(H,17,20)(H2,16,19,21,22)/b15-7+ INCHIAUX=PCNVPYXJHIVHBW-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109252 SCANS=6818 54.125641 2262.0 56.702019 2246.0 66.747177 2817.0 67.068687 2238.0 82.403442 2524.0 84.020172 291006.0 120.056908 32235.0 126.018356 10897.0 127.026268 1282439.0 138.030807 21123.0 139.026428 32010.0 174.067291 44308.0 181.036713 117779.0 198.062958 22614.0 209.982513 4879.0 215.094986 2520.0 261.430756 2525.0 302.100708 585775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109253 PEPMASS=326.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1cccnc1 INCHI=InChI=1S/C12H13N7O3/c20-9(17-15-7-8-2-1-4-13-6-8)3-5-14-10-11(21)16-12(22)19-18-10/h1-2,4,6-7H,3,5H2,(H,14,18)(H,17,20)(H2,16,19,21,22)/b15-7+ INCHIAUX=PCNVPYXJHIVHBW-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109253 SCANS=6819 53.280899 2376.0 68.105919 2072.0 92.378731 2367.0 104.288696 2500.0 118.660187 2457.0 136.208267 3044.0 141.605652 2193.0 154.396622 2342.0 157.970718 2157.0 157.984787 2898.0 259.358826 2212.0 272.068695 2794.0 288.647919 2324.0 326.096466 345079.0 335.57547 2495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109254 PEPMASS=605.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1cccnc1 INCHI=InChI=1S/C12H13N7O3/c20-9(17-15-7-8-2-1-4-13-6-8)3-5-14-10-11(21)16-12(22)19-18-10/h1-2,4,6-7H,3,5H2,(H,14,18)(H,17,20)(H2,16,19,21,22)/b15-7+ INCHIAUX=PCNVPYXJHIVHBW-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109254 SCANS=6820 73.677834 2508.0 82.401947 3405.0 84.020126 6662.0 88.41964 2578.0 127.025887 27867.0 136.218231 3327.0 186.28186 2967.0 266.968048 3154.0 302.100403 62544.0 336.00058 3141.0 549.463257 3089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109255 PEPMASS=276.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,6-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-9(15)6-14-11(16)10-7(12)4-3-5-8(10)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=JSKAWULWNFPKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109255 SCANS=6821 51.049671 2943.0 58.96093 3395.0 95.454803 2540.0 99.986832 15590.0 104.270401 2729.0 108.984734 4062.0 117.997581 3273.0 118.641701 2974.0 120.077003 2775.0 172.36911 5867.0 172.955627 4744046.0 185.987335 46490.0 201.982086 616079.0 208.88298 16103.0 211.983521 23413.0 219.992798 45226.0 226.893311 14600.0 229.976852 941511.0 252.872787 36826.0 258.007996 107505.0 275.889954 6457.0 275.985992 6127.0 276.01886 145494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109256 PEPMASS=298.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,6-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-9(15)6-14-11(16)10-7(12)4-3-5-8(10)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=JSKAWULWNFPKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109256 SCANS=6822 50.176609 2367.0 54.3223 1958.0 61.92873 2424.0 63.662941 2220.0 78.054207 2417.0 80.337891 2364.0 82.164459 1943.0 84.959618 3295.0 109.418243 2449.0 130.852661 3175.0 155.935059 2340.0 194.92218 2475.0 198.058914 3352.0 298.000824 997759.0 300.06192 2386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109257 PEPMASS=323.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)carbonylamino]-1,3-thiazol-4-yl}acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(CC(=O)O)cs2)cc1OC INCHI=InChI=1S/C14H14N2O5S/c1-20-10-4-3-8(5-11(10)21-2)13(19)16-14-15-9(7-22-14)6-12(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)(H,15,16,19) INCHIAUX=IMLACUXSWYHVFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109257 SCANS=6823 51.35656 2765.0 53.039169 3580.0 54.116261 2426.0 60.108509 2860.0 66.04657 2937.0 69.784447 3426.0 79.018341 3170.0 79.05455 18138.0 79.092972 3445.0 94.042091 3640.0 98.036186 3388.0 109.028183 5861.0 109.06498 5277.0 109.711761 2903.0 122.036507 14966.0 126.031242 12540.0 137.059692 3870.0 155.070221 27630.0 164.508072 3962.0 165.054718 5442880.0 165.604172 3834.0 185.001526 22558.0 277.063995 115520.0 305.059143 24579.0 318.093506 4366.0 323.069397 2330686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109258 PEPMASS=321.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)carbonylamino]-1,3-thiazol-4-yl}acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(CC(=O)O)cs2)cc1OC INCHI=InChI=1S/C14H14N2O5S/c1-20-10-4-3-8(5-11(10)21-2)13(19)16-14-15-9(7-22-14)6-12(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)(H,15,16,19) INCHIAUX=IMLACUXSWYHVFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109258 SCANS=6824 52.1819 2507.0 57.975208 156366.0 84.112961 2079.0 92.398888 3203.0 112.009987 13729.0 115.224533 2463.0 116.929047 3648.0 118.684486 2420.0 131.866211 2730.0 144.508163 2511.0 146.96106 3442.0 148.75737 2306.0 151.884232 2421.0 158.002853 2928.0 158.933136 2396.0 161.163101 2650.0 164.335037 2351.0 174.941269 2757.0 174.955399 22637.0 182.00386 17877.0 190.03862 41941.0 191.046555 13263.0 191.409882 2521.0 197.027863 86134.0 201.791183 2668.0 202.074692 4684.0 205.061966 350526.0 209.672867 5057.0 209.691254 3969.0 223.715424 2749.0 247.01915 5607.0 250.054901 12252.0 262.041809 54403.0 277.065399 1960308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109259 PEPMASS=345.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)carbonylamino]-1,3-thiazol-4-yl}acetic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(CC(=O)O)cs2)cc1OC INCHI=InChI=1S/C14H14N2O5S/c1-20-10-4-3-8(5-11(10)21-2)13(19)16-14-15-9(7-22-14)6-12(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)(H,15,16,19) INCHIAUX=IMLACUXSWYHVFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109259 SCANS=6825 82.410156 2542.0 92.387321 2746.0 271.288544 3027.0 301.061584 135254.0 315.121582 2858.0 345.051331 2934075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109260 PEPMASS=337.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109260 SCANS=6826 55.96452 2060.0 78.229156 2507.0 87.008476 9679.0 92.386757 2676.0 97.030182 2559.0 101.342407 2319.0 109.029663 348930.0 109.066772 2429.0 112.15316 2074.0 134.585663 2534.0 159.117981 16078.0 162.627594 2384.0 175.112244 3820.0 200.881195 5194.0 203.108063 131741.0 262.891266 3771.0 268.868958 10309.0 290.890076 3706.0 291.053162 4687.0 291.08786 96607.0 293.104156 4920.0 308.893219 4053.0 337.093781 36897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109261 PEPMASS=337.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109261 SCANS=6827 52.670528 2194.0 55.168732 2227.0 87.008827 3106.0 95.729424 2617.0 109.029442 326016.0 114.080048 2617.0 159.117981 17957.0 164.255142 2584.0 164.270844 2398.0 175.113724 4786.0 200.880875 2831.0 203.107819 120460.0 262.889404 3520.0 291.08728 84978.0 293.102051 3666.0 337.091949 25326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109262 PEPMASS=291.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109262 SCANS=6828 65.039398 4200.0 67.018707 3492.0 69.03418 4553.0 75.720673 2813.0 79.055389 3239.0 83.013817 65616.0 83.050217 28521.0 86.447807 3181.0 87.008812 118731.0 95.013634 3297.0 95.050323 13918.0 97.029671 21759.0 105.071098 12198.0 107.050842 18904.0 108.021538 24280.0 109.029671 3419461.0 111.045311 33258.0 119.08683 45334.0 122.037537 44690.0 123.045357 83386.0 125.060944 13747.0 127.2714 2738.0 133.065857 6621.0 135.044937 27314.0 135.081619 16364.0 137.025055 5823.0 137.06105 6480.0 143.086899 19238.0 145.030014 6231.0 147.081863 15924.0 149.097046 3860.0 153.056152 3720.0 157.066574 2972.0 157.101913 20479.0 157.987793 2865.0 159.083618 6390.0 159.118088 227067.0 161.024048 4506.0 161.098129 19214.0 162.0327 4510.0 170.073853 6284.0 173.060928 10680.0 173.097824 5866.0 175.112961 118021.0 183.081207 3117.0 185.097641 46381.0 187.076157 24765.0 188.084671 49607.0 201.092667 13923.0 202.064316 5902.0 203.108078 566456.0 208.365707 12465.0 219.10318 3595.0 229.08606 6302.0 247.097763 6531.0 262.890747 16747.0 291.08786 140911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109263 PEPMASS=327.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109263 SCANS=6829 50.962879 2281.0 58.77776 1931.0 82.411842 2854.0 83.132927 2102.0 89.75132 2253.0 92.392853 2285.0 92.773071 2368.0 97.593918 2154.0 104.303238 3506.0 118.674454 2574.0 146.256531 2444.0 146.938492 2562.0 151.003906 4866.0 190.928741 2520.0 208.955872 11631.0 232.741486 2551.0 286.35733 2608.0 311.455475 2476.0 324.315918 2475.0 325.376129 2472.0 327.063751 89230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109264 PEPMASS=315.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109264 SCANS=6830 66.743301 3195.0 87.906662 2761.0 92.378967 3014.0 95.60733 2842.0 136.214462 2770.0 242.052994 3092.0 255.080872 3141.0 273.925446 11325.0 296.951843 3797.0 315.083282 2362024.0 333.093384 96082.0 338.052155 3275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109265 PEPMASS=315.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109265 SCANS=6831 52.935268 2056.0 60.314411 2391.0 102.512543 2285.0 140.457413 2181.0 153.911774 2698.0 168.233597 2604.0 222.498093 2741.0 315.083313 1413032.0 333.093628 67051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109266 PEPMASS=291.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109266 SCANS=6832 62.618111 2378.0 69.034103 2408.0 77.266991 2346.0 83.013649 34100.0 83.049843 17761.0 83.716187 2297.0 87.008583 69893.0 95.014183 2404.0 95.050102 4505.0 97.029442 13049.0 105.071312 4542.0 107.05027 13450.0 108.021782 5993.0 109.029472 1757478.0 111.045189 15330.0 118.685379 2763.0 119.0868 22649.0 119.095131 2979.0 122.037201 27491.0 123.045197 39492.0 125.060547 3698.0 133.221741 2364.0 135.044785 5652.0 135.082077 8831.0 137.024643 2398.0 137.060089 3292.0 143.086288 3476.0 145.02977 4908.0 147.081528 4177.0 157.102768 6188.0 159.043991 3202.0 159.080704 3476.0 159.117966 117349.0 161.097458 11527.0 170.073715 9327.0 175.112595 59859.0 178.751648 2398.0 185.097153 32199.0 187.076736 14963.0 188.083939 31196.0 201.092377 4581.0 203.107864 290479.0 247.097778 4103.0 262.891083 10346.0 291.087433 78063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109267 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109267 SCANS=6833 51.704739 3070.0 52.74276 2632.0 55.018269 4546.0 55.762451 2672.0 63.337559 2239.0 66.738747 2813.0 67.054497 5412.0 69.033821 5414.0 71.013428 2777.0 73.951607 3169.0 79.054581 2863.0 81.070137 5362.0 84.960007 22227.0 85.02858 2374.0 90.053131 2659.0 91.054466 3859.0 92.37294 2935.0 93.07019 4886.0 95.049133 15433.0 95.720497 2410.0 97.064491 3329.0 99.007599 2589.0 101.08551 2409.0 105.069839 22481.0 105.306717 2445.0 107.048813 2268.0 107.085663 11214.0 109.064796 17707.0 111.044189 15038.0 113.05954 10119.0 117.070053 5259.0 119.049477 3573.0 119.085609 17711.0 121.064667 15407.0 123.043877 15176.0 125.05983 5432.0 129.054382 2689.0 129.069214 8742.0 130.0784 2739.0 131.085602 17618.0 133.064697 17477.0 133.101318 24405.0 135.043777 9525.0 135.080338 4064.0 137.05983 55409.0 137.071426 4294.0 139.038925 4341.0 142.077866 17202.0 143.085464 14264.0 144.092377 2986.0 145.064774 15780.0 145.101059 33481.0 147.080322 33314.0 147.117416 6025.0 149.096085 42823.0 150.185303 2265.0 151.039307 10415.0 153.054062 4566.0 155.070084 24967.0 155.085419 10086.0 157.065231 2788.0 157.100967 74315.0 158.073547 2871.0 158.926758 3836.0 159.080704 30066.0 159.116974 11955.0 160.088928 3457.0 161.059509 17078.0 161.095764 58501.0 163.075851 4236.0 165.09079 2885.0 167.085358 3368.0 171.080261 9880.0 172.089294 2776.0 173.059448 3295.0 173.095901 55789.0 175.075912 10591.0 175.111526 45113.0 177.091171 13225.0 183.08049 14701.0 185.09584 80561.0 187.075348 22349.0 187.111908 11940.0 189.054855 4355.0 189.090622 10009.0 191.070267 5482.0 191.10643 18144.0 193.0858 6288.0 201.090866 68028.0 203.106598 68551.0 205.086243 24283.0 211.074417 10186.0 213.091125 13688.0 219.101364 71559.0 221.116058 3524.0 229.085663 68075.0 231.101242 32452.0 232.927612 26944.0 233.081451 17458.0 247.096359 131716.0 249.017731 13690.0 249.519409 4918.0 250.937653 18750.0 257.08139 29545.0 258.022522 15636.0 258.524902 4401.0 265.107147 32850.0 275.091309 65521.0 293.101898 558842.0 293.134796 53068.0 293.173065 23035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109268 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109268 SCANS=6834 55.018219 4407.0 59.049568 3499.0 67.054619 3910.0 69.033867 3692.0 81.070007 3117.0 82.409286 2869.0 84.959663 4379.0 93.070053 4556.0 95.04911 12031.0 97.065041 4026.0 105.069809 14373.0 107.085571 9894.0 109.064507 10175.0 111.043747 9402.0 113.059509 10082.0 117.069443 9592.0 119.085449 14068.0 121.064598 10890.0 121.10096 2577.0 123.043907 13469.0 123.080933 2363.0 125.059219 4163.0 128.905792 2453.0 129.069946 5122.0 131.085526 9701.0 133.064819 5688.0 133.100967 15748.0 135.043823 3375.0 135.079834 3468.0 137.059464 30302.0 137.347656 2682.0 138.994461 2327.0 139.039169 4197.0 142.077652 9272.0 143.085449 11225.0 145.064484 11181.0 145.100952 22875.0 147.080429 20163.0 147.116653 8826.0 148.088654 4743.0 149.096161 25033.0 151.038773 5111.0 153.054565 3936.0 155.070099 12716.0 155.084656 2598.0 157.100845 50524.0 158.073792 3470.0 159.080582 20502.0 159.11673 5184.0 161.059525 10914.0 161.095932 47093.0 161.245728 2389.0 163.07518 5449.0 163.112732 2578.0 165.09079 3479.0 167.085907 3316.0 169.102066 2324.0 173.060852 3964.0 173.095871 36262.0 175.075089 9347.0 175.111725 31489.0 177.090057 4022.0 183.080566 10131.0 185.096039 48221.0 187.075256 19433.0 187.111145 2495.0 191.106705 11697.0 193.085571 4031.0 201.090637 53042.0 203.106506 47561.0 205.085693 18234.0 211.075745 5335.0 213.0905 12556.0 219.101166 50392.0 229.085312 51503.0 231.101349 25946.0 233.080856 11323.0 237.112732 3529.0 247.095947 91431.0 257.079865 22880.0 258.02301 5342.0 260.043884 2595.0 265.107117 24114.0 275.090546 50043.0 293.101624 388586.0 293.135132 43469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109269 PEPMASS=480.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-{[(1,3,6-trimethyl-2-oxo(3-hydrobenzimidazol-5-yl))s ulfonyl]amino}benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C INCHI=InChI=1S/C21H25N3O8S/c1-11-8-13-14(24(3)21(26)23(13)2)10-16(11)33(27,28)22-17-12(20(25)32-7)9-15(29-4)18(30-5)19(17)31-6/h8-10,22H,1-7H3 INCHIAUX=CVGAINFJTLYTKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109269 SCANS=6835 50.89846 2904.0 51.331718 2663.0 64.774429 3049.0 64.988083 2949.0 82.40992 3636.0 84.897301 3471.0 92.390251 3542.0 104.298683 3750.0 115.134323 3416.0 138.054855 4592.0 154.679382 2872.0 161.070557 12295.0 165.065567 3870.0 166.049301 22545.0 170.093979 3364.0 175.0867 16144.0 176.033661 3696.0 178.049728 4929.0 181.048904 3743.0 184.06012 6587.0 188.751175 2953.0 191.081497 47414.0 194.044601 171424.0 196.060104 51741.0 198.075516 6077.0 208.060928 19608.0 208.084213 20856.0 209.067551 20755.0 210.075684 24033.0 211.048096 5884.0 212.054749 72083.0 226.070694 1304056.0 240.08577 5524.0 241.094101 4067203.0 354.107727 5151.0 369.13147 12369.0 384.101379 5112.0 384.152527 35241.0 448.116058 34223.0 480.142578 241661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109270 PEPMASS=502.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-{[(1,3,6-trimethyl-2-oxo(3-hydrobenzimidazol-5-yl))s ulfonyl]amino}benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C INCHI=InChI=1S/C21H25N3O8S/c1-11-8-13-14(24(3)21(26)23(13)2)10-16(11)33(27,28)22-17-12(20(25)32-7)9-15(29-4)18(30-5)19(17)31-6/h8-10,22H,1-7H3 INCHIAUX=CVGAINFJTLYTKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109270 SCANS=6836 89.534248 4020.0 102.471199 3412.0 104.115883 3264.0 110.20681 3346.0 110.25779 2972.0 199.267136 3212.0 208.060608 19403.0 208.30661 14266.0 216.026642 120850.0 225.079559 3767.0 232.057281 6493.0 234.072876 6596.0 248.052536 1922737.0 262.068329 16075.0 263.07605 2963472.0 266.062622 3870.0 280.944458 3441.0 289.079163 14352.0 303.215271 5121.0 304.103577 6689.0 420.520508 3497.0 438.15918 33591.0 487.10553 4154.0 502.124695 4313014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109271 PEPMASS=478.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-{[(1,3,6-trimethyl-2-oxo(3-hydrobenzimidazol-5-yl))s ulfonyl]amino}benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C INCHI=InChI=1S/C21H25N3O8S/c1-11-8-13-14(24(3)21(26)23(13)2)10-16(11)33(27,28)22-17-12(20(25)32-7)9-15(29-4)18(30-5)19(17)31-6/h8-10,22H,1-7H3 INCHIAUX=CVGAINFJTLYTKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109271 SCANS=6837 51.955662 2903.0 61.970089 11063.0 63.271271 2754.0 63.96196 6101.0 73.965637 2969.0 76.601799 2703.0 79.980911 54962.0 80.96479 14524.0 82.41497 3411.0 89.66523 3209.0 91.105553 2819.0 92.394211 4029.0 103.387733 2698.0 122.996483 16895.0 166.014938 4045.0 180.029938 3091.0 191.083527 3008.0 208.024277 5257.0 210.040436 5749.0 220.844269 2838.0 221.038513 17837.0 239.049561 547213.0 309.074951 2924.0 310.084991 23614.0 323.44812 3139.0 324.098511 14449.0 337.071167 19557.0 338.076294 3988.0 339.085724 3428.0 340.127045 4121.0 351.084351 17108.0 352.093719 24487.0 366.11026 6886.0 369.096222 26594.0 384.119385 39919.0 399.143036 14602.0 405.061859 16399.0 416.053467 3294.0 420.088684 18806.0 433.058899 41300.0 446.103363 26657.0 448.009521 3682.0 448.081909 164173.0 463.105591 204358.0 478.128998 2116823.0 483.492096 3113.0 487.66864 3682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109272 PEPMASS=325.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-3-phenyl-2-[2-(phenylcarbonylamino)acetylamino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=CCLJGZGVIQBNDH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109272 SCANS=6838 72.008438 2645.0 99.019852 16742.0 104.281288 3485.0 116.050308 3311.0 120.046013 19961.0 121.029556 13118.0 134.060806 9582.0 147.044998 41381.0 159.056412 29355.0 160.026001 5000.0 160.040375 88442.0 160.077408 3145.0 164.071716 170100.0 164.087296 5521.0 177.066956 449883.0 177.533966 2723.0 257.05069 24648.0 281.129486 68096.0 304.982819 4956.0 325.119446 868201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109273 PEPMASS=327.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-3-phenyl-2-[2-(phenylcarbonylamino)acetylamino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=CCLJGZGVIQBNDH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109273 SCANS=6839 51.023392 7328.0 62.444092 3874.0 66.732643 3631.0 70.098557 3647.0 74.096802 5442.0 77.038338 30625.0 78.637016 3825.0 82.386948 5182.0 87.843369 4251.0 90.391808 4358.0 91.054192 13891.0 91.253906 4005.0 92.361763 3836.0 93.069893 4120.0 95.048767 17115.0 98.984138 51311.0 101.473511 4031.0 103.054024 49243.0 103.501953 3728.0 105.033348 4209740.0 107.048882 23638.0 118.065277 4749.0 120.080597 5710770.0 131.049011 123981.0 132.080582 28999.0 134.059784 1127129.0 148.074982 5502.0 149.059555 118875.0 152.069992 17906.0 162.054657 3440472.0 166.085953 9061950.0 174.991425 19817.0 177.10173 161964.0 205.096008 24182.0 207.112656 4773.0 251.000443 8758.0 263.117157 6928.0 309.123962 51119.0 327.133331 81109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109274 PEPMASS=349.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-3-phenyl-2-[2-(phenylcarbonylamino)acetylamino]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=CCLJGZGVIQBNDH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109274 SCANS=6840 50.782261 2971.0 53.117771 3318.0 63.383831 3084.0 70.371986 3889.0 105.03334 4171.0 120.08033 15222.0 123.029747 3199.0 142.062531 59730.0 151.971115 3406.0 183.052231 13079.0 184.036728 40631.0 188.06781 547805.0 198.052856 4863.0 201.061951 6152.0 202.047089 1921411.0 277.328278 3596.0 282.936432 3708.0 326.160461 3429.0 330.665436 3147.0 331.102112 13141.0 344.481659 3395.0 347.419952 3830.0 349.115021 11059840.0 350.817261 3934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109275 PEPMASS=651.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-3-phenyl-2-[2-(phenylcarbonylamino)acetylamino]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=CCLJGZGVIQBNDH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109275 SCANS=6841 72.008797 4339.0 92.376671 3851.0 95.372292 3621.0 99.019783 14823.0 104.285011 4147.0 115.446861 2962.0 116.050552 4686.0 118.654152 3683.0 120.045212 23701.0 121.02906 15551.0 147.045166 54278.0 159.056686 35546.0 160.040314 110195.0 164.071579 196141.0 177.066849 665142.0 208.36235 15229.0 264.10379 5954.0 267.066559 3992.0 281.12854 39841.0 325.119659 2830946.0 438.628326 3480.0 595.806396 3812.0 651.252502 18800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109276 PEPMASS=398.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-ethoxy-4-hydroxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihy drochromene-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C20H21N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25H,4,7-8,22H2,1-3H3 INCHIAUX=NWQDNQOXIZHQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109276 SCANS=6842 50.955891 7836.0 65.014137 14073051.0 116.600731 8198.0 136.218491 10910.0 153.007156 46219.0 154.013809 15522.0 157.978348 9087.0 164.585449 9067.0 167.859024 9234.0 180.030212 19441.0 182.046005 100246.0 186.091705 76981.0 213.092178 123148.0 215.082687 334539.0 275.079529 292144.0 303.074738 2359837.0 304.082397 617730.0 304.121735 17696.0 332.114075 20806316.0 333.705231 14059.0 369.097809 87571.0 370.105621 13688.0 398.135406 2932472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109277 PEPMASS=400.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-ethoxy-4-hydroxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihy drochromene-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C20H21N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25H,4,7-8,22H2,1-3H3 INCHIAUX=NWQDNQOXIZHQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109277 SCANS=6843 53.825291 2104.0 54.113991 2500.0 55.208611 2310.0 63.093262 2189.0 66.740517 2335.0 67.295303 2122.0 83.049301 22264.0 86.664551 2326.0 133.065964 2448.0 143.894073 2702.0 154.496323 2466.0 161.034393 16104.0 162.472839 2351.0 175.088821 2548.0 189.978958 2351.0 197.521484 2207.0 208.02356 3093.0 217.097092 174769.0 266.937958 3085.0 278.065033 4282.0 295.848145 2746.0 316.116547 5280.0 334.127075 23475.0 337.118256 3509.0 352.139801 3991.0 365.131775 8853.0 382.137543 13898.0 383.124756 3388.0 400.149872 320189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109278 PEPMASS=422.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-ethoxy-4-hydroxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihy drochromene-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C20H21N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25H,4,7-8,22H2,1-3H3 INCHIAUX=NWQDNQOXIZHQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109278 SCANS=6844 81.093857 2510.0 104.277328 2856.0 119.369873 2574.0 122.696136 2458.0 196.203171 2853.0 213.677917 3501.0 422.131592 658714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109279 PEPMASS=434.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-ethoxy-4-hydroxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihy drochromene-3-carbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C20H21N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25H,4,7-8,22H2,1-3H3 INCHIAUX=NWQDNQOXIZHQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109279 SCANS=6845 56.268539 2398.0 64.058693 2581.0 65.014061 40631.0 73.964241 3044.0 80.499863 2645.0 84.402687 2438.0 87.924583 2659.0 123.945251 2283.0 138.015778 2470.0 174.954987 3963.0 208.389282 4605.0 208.411926 10656.0 215.080978 3123.0 220.668427 2711.0 289.112915 2527.0 297.8992 10775.0 303.074036 8992.0 303.257416 3423.0 323.869354 2822.0 332.11377 97043.0 365.888428 5523.0 387.958221 11210.0 398.135315 78339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109280 PEPMASS=325.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2,5-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3 -carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1 INCHI=InChI=1S/C18H16N2O4/c1-9-3-4-10(2)12(5-9)15-13(7-19)18(20)24-16-14(22)6-11(8-21)23-17(15)16/h3-6,15,21H,8,20H2,1-2H3 INCHIAUX=YYASEJLMBGRAMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109280 SCANS=6846 52.892391 2684.0 55.015461 4454.0 55.01828 97293.0 64.334473 3000.0 67.018227 36771.0 68.99733 3759.0 82.384453 4576.0 83.012947 46433.0 92.364342 3391.0 95.01284 5218.0 101.023247 56153.0 118.637543 3976.0 127.312782 3271.0 129.069351 5592.0 130.828461 3694.0 133.064606 23395.0 143.084366 11146.0 153.069717 6137.0 155.08519 5241.0 157.06485 37896.0 166.077713 4809.0 167.084976 12915.0 168.079956 30087.0 168.093918 4376.0 169.100632 3860.0 170.096283 4957.0 171.079514 3566.0 173.033844 4696.0 174.018005 12822.0 179.084976 46139.0 180.080322 24679.0 181.064453 29024.0 181.100662 17391.0 182.096817 38094.0 183.07872 6933.0 184.075058 5985.0 184.111908 5127.0 185.058136 5716.0 189.068939 6115.0 191.086502 11737.0 192.080521 4322.0 193.087448 4745.0 194.096405 29932.0 194.114014 3960.0 195.078903 23221.0 196.073532 24714.0 196.110855 5798.0 197.106888 19732.0 198.090836 14213.0 203.07103 14032.0 204.080154 17478.0 205.064468 16693.0 206.060211 17602.0 206.096146 58864.0 207.081314 40874.0 208.054794 3921.0 208.075745 106317.0 208.110413 41948.0 209.062866 4082.0 209.095978 14260.0 210.054947 4830.0 210.091202 38678.0 212.107254 5846.0 213.090027 4962.0 214.098099 3351.0 216.059875 3767.0 216.080551 20028.0 218.095657 6392.0 219.039169 14254.0 219.082291 32353.0 220.051743 8329.0 220.075378 52356.0 221.059586 6640.0 221.083084 16605.0 222.09166 45384.0 223.085266 16629.0 224.069046 49164.0 224.106308 40134.0 225.102417 81193.0 226.085754 7743.0 232.075165 79030.0 233.104828 5301.0 234.054718 84761.0 234.090881 140186.0 235.074997 322389.0 236.071136 11513.0 236.107208 86911.0 237.076218 12089.0 238.085999 39852.0 240.101334 5059.0 241.084518 47031.0 242.093903 40678.0 244.074951 71076.0 247.062042 3512.0 248.070877 6529.0 249.076157 12701.0 249.102707 22354.0 250.0858 132738.0 251.094437 45735.0 251.118637 9129.0 252.101456 67922.0 253.085739 7464.0 254.116455 21844.0 255.100357 6152.0 259.096313 6474.0 260.073456 3585.0 260.101776 25254.0 261.101959 5121.0 262.085663 180746.0 263.068695 78807.0 263.096802 3967.0 264.101837 44331.0 265.097778 5597.0 266.0784 3910.0 267.113342 21466.0 272.071625 22526.0 276.064819 5540.0 279.083862 69483.0 279.113678 37555.0 280.096191 1275419.0 281.080811 21916.0 282.112061 55190.0 290.080353 130133.0 293.067291 64244.0 297.122314 6756.0 307.107147 95991.0 308.090912 221372.0 310.092041 4669.0 323.603455 4885.0 325.117554 5747174.0 326.639557 3705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109281 PEPMASS=323.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2,5-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3 -carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1 INCHI=InChI=1S/C18H16N2O4/c1-9-3-4-10(2)12(5-9)15-13(7-19)18(20)24-16-14(22)6-11(8-21)23-17(15)16/h3-6,15,21H,8,20H2,1-2H3 INCHIAUX=YYASEJLMBGRAMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109281 SCANS=6847 63.94038 2086.0 65.01416 642385.0 65.049896 2152.0 98.21209 2274.0 104.288452 2838.0 112.907791 2257.0 118.653419 2678.0 146.961349 2700.0 169.262619 2643.0 174.956177 4336.0 210.096695 2374.0 213.690002 2254.0 256.405457 2741.0 283.947571 2098.0 296.090607 2877.0 323.104492 9042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109282 PEPMASS=647.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2,5-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3 -carbonitrile CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1 INCHI=InChI=1S/C18H16N2O4/c1-9-3-4-10(2)12(5-9)15-13(7-19)18(20)24-16-14(22)6-11(8-21)23-17(15)16/h3-6,15,21H,8,20H2,1-2H3 INCHIAUX=YYASEJLMBGRAMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109282 SCANS=6848 65.014099 159445.0 104.28392 4351.0 323.103546 31647.0 544.870422 2866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109283 PEPMASS=392.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,4-diethoxyphenyl)carbonylamino]-3-(4-chlorophenyl)propanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NC(CC(=O)O)c2ccc(Cl)cc2)cc1OCC INCHI=InChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24) INCHIAUX=MMCFYHQLVGGLGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109283 SCANS=6849 51.157291 2833.0 81.369843 3731.0 97.118332 3238.0 101.367447 3297.0 111.044006 34853.0 121.064819 6184.0 137.023376 272184.0 139.075348 48873.0 141.010284 56301.0 149.023224 5317.0 165.054611 1097940.0 167.106659 38806.0 182.035629 3379.0 193.085876 5349908.0 193.780914 4813.0 210.112289 381421.0 332.104645 11668.0 374.113373 37340.0 392.125397 314131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109284 PEPMASS=390.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3,4-diethoxyphenyl)carbonylamino]-3-(4-chlorophenyl)propanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NC(CC(=O)O)c2ccc(Cl)cc2)cc1OCC INCHI=InChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24) INCHIAUX=MMCFYHQLVGGLGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109284 SCANS=6850 59.013378 35966.0 67.869087 2763.0 69.917152 2928.0 119.492157 2717.0 123.00882 3319.0 137.016434 4304.0 160.114838 2942.0 179.058533 23179.0 181.00647 72913.0 208.098145 1213546.0 336.603851 2645.0 344.10498 3982.0 346.121307 5929.0 388.099579 4184.0 390.111786 3011894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109285 PEPMASS=414.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,4-diethoxyphenyl)carbonylamino]-3-(4-chlorophenyl)propanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NC(CC(=O)O)c2ccc(Cl)cc2)cc1OCC INCHI=InChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24) INCHIAUX=MMCFYHQLVGGLGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109285 SCANS=6851 55.165249 2794.0 61.630501 3026.0 79.178688 3151.0 82.405518 3487.0 86.164833 2788.0 92.386482 3812.0 104.296997 4234.0 165.055222 7013.0 193.086365 21916.0 210.997055 5931.0 232.094177 263207.0 232.891495 2684.0 233.078491 14666.0 246.670349 2845.0 250.104996 6731.0 250.652298 3426.0 264.367157 2784.0 273.122528 6947.0 275.089905 3669.0 300.664337 2787.0 414.107361 3580967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109286 PEPMASS=781.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3,4-diethoxyphenyl)carbonylamino]-3-(4-chlorophenyl)propanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NC(CC(=O)O)c2ccc(Cl)cc2)cc1OCC INCHI=InChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24) INCHIAUX=MMCFYHQLVGGLGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109286 SCANS=6852 57.2938 3335.0 57.445511 3517.0 59.006359 3764.0 59.013401 20018.0 59.98222 3696.0 66.758324 3857.0 93.384789 3822.0 108.78334 3601.0 136.232513 4092.0 137.016495 5073.0 137.059402 4122.0 168.465088 4191.0 179.058609 13936.0 181.00647 52244.0 208.098038 929835.0 212.313477 5995.0 385.978516 4841.0 390.111786 4392845.0 781.234131 21409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109287 PEPMASS=356.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(2-methoxy-5-methylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-11-7-8-15(24-2)14(9-11)19-16(22)10-25-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=WTESMECAXKDUJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109287 SCANS=6853 82.380608 4157.0 92.359818 3917.0 123.067619 82918.0 132.044327 760410.0 135.068298 3399.0 137.083572 4481.0 138.091278 1893068.0 145.040161 6743.0 146.060135 7276.0 147.067719 5457.0 150.054916 131206.0 150.091141 21884.0 162.001007 4527.0 163.062561 7170.0 178.086304 15100.0 179.027435 3791.0 191.0271 597082.0 193.041489 3384.0 211.058228 6210.0 218.185715 3554.0 219.022018 5002757.0 235.80368 2988.0 288.51059 3357.0 356.105713 236334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109288 PEPMASS=354.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(2-methoxy-5-methylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-11-7-8-15(24-2)14(9-11)19-16(22)10-25-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=WTESMECAXKDUJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109288 SCANS=6854 57.975491 2574.0 59.970989 2692.0 68.140121 2254.0 82.405586 3300.0 92.386391 2826.0 97.593613 2294.0 101.114952 2729.0 104.28994 2568.0 104.296577 3135.0 130.164658 2659.0 145.041107 17523.0 146.043381 2781.0 157.980789 2767.0 161.03598 12281.0 177.012939 20160.0 178.016174 13774.0 179.008194 70584.0 185.411102 2718.0 189.013077 3240.0 190.015213 2800.0 191.008362 13694.0 191.029144 19792.0 192.032852 18924.0 193.023743 82535.0 209.633713 5830.0 217.007263 5563.0 218.011292 12548.0 219.002945 62815.0 220.335175 3119.0 248.083344 39365.0 250.088654 10509.0 264.078125 3602.0 265.085938 165086.0 266.08844 21119.0 267.091125 48700.0 278.051208 2752.0 280.109528 884237.0 281.113159 112665.0 282.115356 363150.0 356.091309 478092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109289 PEPMASS=378.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(2-methoxy-5-methylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-11-7-8-15(24-2)14(9-11)19-16(22)10-25-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=WTESMECAXKDUJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109289 SCANS=6855 53.813068 2847.0 72.545357 2571.0 75.735252 2915.0 82.381409 3199.0 86.255249 2632.0 89.029022 3268.0 89.679947 3172.0 90.406929 2647.0 139.130722 2948.0 147.703613 2981.0 157.94313 4032.0 213.009354 16622.0 215.024582 71917.0 231.516922 3518.0 232.040436 13765.0 234.055847 4523.0 241.003769 372211.0 257.091705 3044.0 304.104889 31240.0 307.177094 3146.0 354.805115 4353.0 363.06601 6875.0 376.191345 4625.0 378.087738 6090169.0 379.999634 6206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109290 PEPMASS=318.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19) INCHIAUX=CGRCVIZBNRUWLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109290 SCANS=6856 63.961971 190163.0 66.759613 3365.0 72.008751 31384.0 73.971497 3417.0 78.738869 2915.0 82.417862 2677.0 91.055206 11014.0 106.066147 13833.0 107.050346 28705.0 112.985703 13955.0 113.021629 3149.0 113.989357 6704.0 147.045166 166637.0 152.24086 3094.0 155.017242 3146575.0 170.028137 634548.0 174.347672 3020.0 185.736206 3076.0 209.781097 7902.0 209.801468 3065.0 273.946777 6202.0 318.080566 2966579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109291 PEPMASS=320.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19) INCHIAUX=CGRCVIZBNRUWLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109291 SCANS=6857 55.018341 10410.0 65.038979 57220.0 67.054688 39034.0 82.39695 2414.0 91.054176 52204.0 92.374458 3250.0 93.070374 2792.0 95.049049 9724.0 103.054047 13077.0 107.04866 3856.0 107.720337 2653.0 109.064743 39380.0 118.065163 15087.0 119.060303 68758.0 119.072853 76479.0 120.080711 672626.0 134.059814 20416.0 139.021469 5585.0 147.360352 2470.0 154.190536 3023.0 155.015915 416157.0 173.026474 3377.0 204.685211 2546.0 270.460846 2696.0 274.089111 1255586.0 320.095001 3967.0 320.155731 5636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109292 PEPMASS=342.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19) INCHIAUX=CGRCVIZBNRUWLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109292 SCANS=6858 78.010872 2480.0 80.562782 2351.0 154.039352 2302.0 160.087463 4255.0 181.821518 2637.0 305.010895 2296.0 330.65921 2456.0 342.076477 1904469.0 360.086182 10909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109293 PEPMASS=637.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19) INCHIAUX=CGRCVIZBNRUWLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109293 SCANS=6859 63.961849 40962.0 72.008728 13269.0 89.728256 3531.0 107.04985 3617.0 120.347023 3143.0 147.045258 47061.0 155.017212 1036048.0 170.01181 7576.0 170.028061 203445.0 170.29364 3439.0 318.080627 2458815.0 454.989685 3493.0 569.032043 27598.0 643.381226 3508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109294 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=griseofulvin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109294 SCANS=6860 53.002762 4301.0 54.263611 3228.0 68.997276 3537.0 69.033852 950217.0 72.597603 2729.0 73.608269 3224.0 73.95507 3347.0 92.377327 3603.0 99.044067 16304.0 102.190247 2812.0 104.286942 4484.0 117.644638 2808.0 122.035957 5431.0 126.61039 3136.0 128.027008 3213.0 134.264053 3008.0 139.075531 3575.0 139.909973 2509.0 146.539963 3101.0 165.054489 1393232.0 183.064636 19823.0 197.036301 15837.0 199.987396 11989.0 215.010239 1203063.0 217.997513 18058.0 222.08812 5855.0 224.024323 5545.0 253.026627 37264.0 257.055939 36490.0 265.062378 13320.0 270.028198 35679.0 277.025665 6364.0 278.033295 16737.0 279.040497 17233.0 283.036102 13148.0 285.051697 861261.0 293.056946 49202.0 306.028473 28064.0 311.029968 10876.0 311.066986 59357.0 321.05188 135729.0 335.06842 5139.0 353.077881 3032855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109295 PEPMASS=375.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=griseofulvin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109295 SCANS=6861 82.397728 3479.0 92.376457 4201.0 99.043922 23134.0 112.578003 3574.0 118.647423 2249.0 150.136307 2817.0 157.976532 3233.0 166.945145 3254.0 178.999451 3362.0 180.224167 3059.0 205.015503 10882.0 207.690872 15516.0 254.645584 2968.0 303.049957 2689.0 360.039001 6281.0 375.059814 3916637.0 393.069916 15843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109296 PEPMASS=464.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-7-9-15(10-8-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)16-5-3-4-6-17(16)24/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=SDJRGEOVOXSBCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109296 SCANS=6862 58.89188 4423.0 69.033859 300552.0 74.203392 4101.0 81.641319 4140.0 92.376663 4517.0 105.06955 5489.0 112.490929 4653.0 138.010406 1840118.0 138.994827 21091.0 156.020874 20818.0 167.001785 8910.0 179.036621 7153.0 205.275787 9428.0 206.036499 10976601.0 206.801773 7416.0 247.062607 110150.0 259.064301 1060419.0 266.094727 7944.0 327.090729 8970.0 461.525879 5247.0 464.093597 7549376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109297 PEPMASS=486.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-7-9-15(10-8-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)16-5-3-4-6-17(16)24/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=SDJRGEOVOXSBCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109297 SCANS=6863 56.16531 3390.0 64.370667 3182.0 69.033813 23330.0 75.591179 3262.0 78.270691 3211.0 79.148567 3442.0 94.337288 3156.0 118.652397 3548.0 138.010452 141042.0 154.080704 3130.0 179.35527 3579.0 185.40329 4172.0 206.03653 620936.0 209.873093 5124.0 209.892059 5077.0 233.434998 3537.0 247.065567 4644.0 279.030548 336084.0 280.038422 352586.0 281.046234 393199.0 320.445923 3459.0 337.053558 3457.0 370.258392 3961.0 381.642365 3337.0 394.392334 4401.0 462.305664 3752.0 486.075531 7442508.0 488.862366 3927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109298 PEPMASS=462.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-7-9-15(10-8-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)16-5-3-4-6-17(16)24/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=SDJRGEOVOXSBCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109298 SCANS=6864 57.97522 64660.0 67.551491 2912.0 73.963432 3371.0 73.968567 2616.0 81.071617 2686.0 82.951958 2763.0 89.959877 3019.0 92.025223 5682.0 92.394768 3465.0 95.770668 2883.0 128.574493 3338.0 147.253326 3213.0 155.061493 72075.0 187.033646 3048.0 197.059464 62097.0 198.068024 21160.0 225.078262 217874.0 247.052277 2764.0 255.034775 142639.0 256.042633 2224455.0 257.050354 472096.0 257.081604 6680.0 257.115814 4052.0 331.685028 3082.0 419.073303 6281.0 462.079834 904473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109299 PEPMASS=380.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(C2CCCCC2)c2cc(Br)c(O)cc12 INCHI=InChI=1S/C18H22BrNO3/c1-3-23-18(22)17-11(2)20(12-7-5-4-6-8-12)15-10-14(19)16(21)9-13(15)17/h9-10,12,21H,3-8H2,1-2H3 INCHIAUX=ULPISVROMYWDNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109299 SCANS=6865 51.466019 2949.0 55.054722 84635.0 83.085762 173543.0 90.97673 5861.0 107.966621 6093.0 133.051788 13579.0 134.63414 3072.0 146.060303 4404.0 147.067688 256216.0 153.384201 3453.0 157.954544 3269.0 160.075607 86509.0 173.046753 40901.0 174.054932 3467.0 175.099014 266774.0 185.372635 3038.0 190.050003 7641.0 191.05751 267836.0 204.065048 12187.0 219.088791 203054.0 223.970413 68441.0 224.977997 119980.0 225.985886 121652.0 226.953262 4535.0 228.136581 5289.0 229.145584 31482.0 242.673111 3194.0 243.942429 3877.0 251.965057 734308.0 254.016754 5210.0 257.176727 20609.0 268.966797 11788.0 269.97583 107807.0 272.127228 3476.0 273.135345 106055.0 286.144257 6485.0 298.006866 291368.0 301.166626 418805.0 307.055573 66657.0 308.063507 15029.0 334.043091 995478.0 351.045685 7821.0 352.053497 130818.0 380.0849 3848814.0 382.015869 3999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109300 PEPMASS=231.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-N-(2-naphthyl)propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17) INCHIAUX=JOPLDMLMXHNTAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109300 SCANS=6866 55.595119 2866.0 59.924702 14226.0 60.044861 7850710.0 60.165451 12690.0 66.75296 4035.0 100.279327 3764.0 144.080673 1134427.0 156.081543 3459.0 168.080566 14309.0 184.075409 110239.0 196.075546 4857.0 231.112473 896858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109301 PEPMASS=253.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-N-(2-naphthyl)propanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17) INCHIAUX=JOPLDMLMXHNTAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109301 SCANS=6867 59.42263 2202.0 66.254829 2202.0 81.860443 2347.0 90.513458 2333.0 92.393433 2930.0 93.573723 2599.0 98.983879 11607.0 147.147308 2415.0 155.355423 2433.0 162.992172 2206.0 177.033493 2230.0 183.634964 2587.0 198.12941 2790.0 223.083649 5035.0 253.094345 1618843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109302 PEPMASS=229.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-N-(2-naphthyl)propanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17) INCHIAUX=JOPLDMLMXHNTAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109302 SCANS=6868 60.552109 2419.0 71.684082 2408.0 78.349327 2365.0 81.931831 2134.0 88.003891 5081.0 88.89286 2249.0 89.316757 2365.0 104.310181 2481.0 136.244141 2917.0 142.066513 1398658.0 168.044388 2768.0 169.087006 3889.0 181.898056 3743.0 182.95491 12452.0 182.988846 3719.0 186.056442 3556.0 186.358124 2277.0 197.072433 274685.0 199.087372 14328.0 225.683731 2449.0 228.993805 3399.0 229.098358 247296.0 230.678741 2364.0 240.082794 2567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109303 PEPMASS=265.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-N-(2-naphthyl)propanamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17) INCHIAUX=JOPLDMLMXHNTAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109303 SCANS=6869 63.454491 1892.0 73.974892 2378.0 75.594398 2409.0 81.838997 2035.0 92.410431 2242.0 130.040665 2189.0 136.346298 2531.0 142.066559 14844.0 193.892212 2431.0 205.991699 2093.0 208.771255 2775.0 229.098038 24534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109304 PEPMASS=254.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-dimethoxyphenyl)carbonylamino]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C12H15NO5/c1-16-9-5-4-8(6-10(9)17-2)12(15)13-7-11(14)18-3/h4-6H,7H2,1-3H3,(H,13,15) INCHIAUX=FJKYJWSUSRUZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109304 SCANS=6870 64.324539 2505.0 68.997353 3300.0 79.018204 4945.0 79.054543 6292.0 92.363258 3440.0 98.036011 3757.0 104.266937 2852.0 109.02832 5117.0 109.064423 11774.0 111.007607 3666.0 122.036247 16309.0 125.898308 2582.0 126.03083 14597.0 127.02169 3023.0 136.190689 2980.0 141.054672 2996.0 155.07016 24368.0 162.2733 2759.0 164.504486 5638.0 165.054581 5517562.0 165.60643 3672.0 166.058044 12091.0 252.157135 2986.0 254.100571 21401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109305 PEPMASS=276.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-dimethoxyphenyl)carbonylamino]acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C12H15NO5/c1-16-9-5-4-8(6-10(9)17-2)12(15)13-7-11(14)18-3/h4-6H,7H2,1-3H3,(H,13,15) INCHIAUX=FJKYJWSUSRUZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109305 SCANS=6871 55.155949 2193.0 58.960369 2517.0 60.235569 2433.0 65.426872 2371.0 74.797256 2051.0 82.394661 2938.0 83.206787 2163.0 85.974548 2670.0 99.986923 8500.0 104.282066 2747.0 111.978691 2431.0 117.997757 2797.0 118.618668 2523.0 121.195412 2211.0 180.88649 2231.0 197.890915 2539.0 208.883301 32173.0 211.985123 10223.0 213.406799 2206.0 215.903671 3096.0 226.893402 33092.0 229.994583 5079.0 252.872543 79894.0 275.889618 16798.0 276.083954 904439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109306 PEPMASS=331.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl](phenylsulfonyl)amine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1 INCHI=InChI=1S/C17H18N2O3S/c1-22-14-7-8-17-16(11-14)13(12-18-17)9-10-19-23(20,21)15-5-3-2-4-6-15/h2-8,11-12,18-19H,9-10H2,1H3 INCHIAUX=YKYHIPLHJFINIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109306 SCANS=6872 67.236412 3182.0 78.131844 3502.0 79.283234 3378.0 98.983803 7945.0 113.859253 3370.0 115.053879 12967.0 117.069809 7505.0 118.690613 3663.0 130.065109 12017.0 131.072357 22427.0 134.060486 3189.0 141.000031 21482.0 142.064926 19478.0 143.0728 83132.0 144.080154 28614.0 146.059937 6869.0 146.096481 5307.0 147.080246 17986.0 148.07576 7488.0 158.060425 5283.0 159.067566 365117.0 160.075699 59231.0 161.081375 72245.0 162.090683 76103.0 173.083633 4676.0 173.498413 6547.0 174.091049 9433123.0 174.68631 7152.0 189.102386 5602.0 190.109848 14253.0 310.530731 4036.0 314.084167 3941.0 331.109985 580016.0 349.976379 3346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109307 PEPMASS=353.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl](phenylsulfonyl)amine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1 INCHI=InChI=1S/C17H18N2O3S/c1-22-14-7-8-17-16(11-14)13(12-18-17)9-10-19-23(20,21)15-5-3-2-4-6-15/h2-8,11-12,18-19H,9-10H2,1H3 INCHIAUX=YKYHIPLHJFINIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109307 SCANS=6873 56.28072 3167.0 74.499939 2743.0 108.997223 3029.0 128.88826 2738.0 129.65863 2667.0 180.009216 3615.0 209.998383 4024.0 210.017502 5784.0 338.069427 12428.0 353.092285 7142152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109308 PEPMASS=329.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl](phenylsulfonyl)amine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1 INCHI=InChI=1S/C17H18N2O3S/c1-22-14-7-8-17-16(11-14)13(12-18-17)9-10-19-23(20,21)15-5-3-2-4-6-15/h2-8,11-12,18-19H,9-10H2,1H3 INCHIAUX=YKYHIPLHJFINIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109308 SCANS=6874 60.63205 2837.0 78.973221 9215.0 90.933289 16207.0 92.050392 119642.0 92.056648 6006.0 110.992928 2569.0 112.985153 3213.0 141.001663 25475.0 145.053619 12381.0 146.923035 4341.0 156.012558 3645501.0 160.040344 118145.0 192.929489 13075.0 208.348572 3527.0 208.367996 17671.0 242.985886 3624.0 280.147278 2817.0 308.980377 4252.0 314.073486 4480.0 328.990143 45229.0 329.06076 66559.0 329.096649 1244109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109309 PEPMASS=375.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl](phenylsulfonyl)amine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1 INCHI=InChI=1S/C17H18N2O3S/c1-22-14-7-8-17-16(11-14)13(12-18-17)9-10-19-23(20,21)15-5-3-2-4-6-15/h2-8,11-12,18-19H,9-10H2,1H3 INCHIAUX=YKYHIPLHJFINIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109309 SCANS=6875 59.786381 2484.0 92.407959 3054.0 94.590393 2463.0 102.956802 35568.0 108.165337 2456.0 112.98558 11236.0 118.695053 2999.0 121.446442 2525.0 123.693466 2132.0 140.251556 2193.0 156.012421 108641.0 170.944305 5407.0 225.680649 2478.0 238.931931 15928.0 242.985962 2897.0 244.203125 2739.0 270.982056 2816.0 290.293488 2735.0 299.879089 3350.0 306.918121 3035.0 329.096588 145030.0 354.981598 5468.0 374.984558 14483.0 444.288483 2855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109310 PEPMASS=416.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methyl-N-phenyl-2-[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-ylthio)]acet amide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=O)N(C)c3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C20H21N3O5S/c1-23(14-8-6-5-7-9-14)17(24)12-29-20-22-21-19(28-20)13-10-15(25-2)18(27-4)16(11-13)26-3/h5-11H,12H2,1-4H3 INCHIAUX=ZOTSMXYSBJIWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109310 SCANS=6876 56.716999 3522.0 73.943382 3702.0 73.948174 4283.0 79.05381 6577.0 87.984947 8240.0 90.470642 3220.0 91.054268 62969.0 93.056664 22306.0 94.065018 142559.0 97.009956 15373.0 101.665588 3452.0 106.065063 47016.0 107.06501 4861.0 107.072731 79740.0 108.080566 176523.0 118.064247 15175.0 120.08049 172861.0 128.091293 3628.0 133.05275 4078.0 133.064163 13538.0 134.059753 123394.0 134.809402 3729.0 137.028336 24056.0 138.036942 501924.0 139.073853 6344.0 141.835266 3472.0 146.059723 145080.0 148.075348 213507.0 148.088699 7823.0 150.06665 4580.0 151.130371 4236.0 152.047073 6211.0 157.954849 4778.0 162.066956 14272.0 165.090012 7276.0 178.049194 108736.0 178.06427 6645.0 180.04747 118578.0 192.064209 5015.0 193.072266 1178309.0 194.080643 55425.0 195.064774 2147202.0 206.044937 3623.0 211.041046 19030.0 220.059921 101501.0 221.013123 15131.0 221.036362 13223.0 223.028519 61098.0 223.052902 47356.0 224.038147 4374.0 234.058914 4250.0 235.071625 30621.0 236.036819 35681.0 237.029358 3946.0 237.086349 147431.0 238.015579 37385.0 238.049911 7707.0 249.086304 2964752.0 250.039871 37537.0 251.010071 5241.0 253.038239 8782.0 254.046921 76448.0 263.012146 6639.0 266.034821 37963.0 267.055389 30097.0 269.057617 18570.0 281.058136 277363.0 309.052856 2039906.0 382.13678 7061.0 416.126068 4621274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109311 PEPMASS=438.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methyl-N-phenyl-2-[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-ylthio)]acet amide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=O)N(C)c3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C20H21N3O5S/c1-23(14-8-6-5-7-9-14)17(24)12-29-20-22-21-19(28-20)13-10-15(25-2)18(27-4)16(11-13)26-3/h5-11H,12H2,1-4H3 INCHIAUX=ZOTSMXYSBJIWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109311 SCANS=6877 59.458229 2738.0 66.73317 3830.0 80.633232 3180.0 88.277451 3195.0 103.336197 2876.0 127.180344 2691.0 154.611191 2882.0 193.387436 2863.0 202.029221 3109.0 216.062927 19044.0 241.021011 2682.0 245.034958 714622.0 263.044037 3044.0 286.061615 6890.0 360.242859 3190.0 387.326965 2921.0 438.108215 3576107.0 456.118835 14495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109312 PEPMASS=459.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl](3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O7/c1-15-10-18(11-16(2)22(15)33-14-21(27)26-6-8-32-9-7-26)25-24(28)17-12-19(29-3)23(31-5)20(13-17)30-4/h10-13H,6-9,14H2,1-5H3,(H,25,28) INCHIAUX=ANODJSBBJYGIOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109312 SCANS=6878 50.468441 3418.0 74.091438 4030.0 81.070236 3846.0 82.7463 3042.0 88.075943 52789.0 92.379547 4238.0 100.075684 8060.0 107.342407 3495.0 109.064438 6467.0 114.055153 47247.0 122.03595 5871.0 124.052399 5193.0 128.046814 15914.0 130.086349 53061.0 133.820511 3613.0 139.07547 33408.0 141.018188 7414.0 146.059647 6727.0 152.046585 29204.0 154.062653 17251.0 156.041687 19117.0 169.086227 17101.0 180.039398 4490.0 181.050308 5882.0 195.065109 7311558.0 212.091431 5961.0 215.273392 3437.0 239.802368 3802.0 247.142685 13182.0 248.128265 14703.0 265.626068 3530.0 291.133362 6606.0 314.138275 31020.0 330.132996 232095.0 331.140686 306874.0 372.144196 69541.0 441.200562 87050.0 459.211884 3534264.0 477.222565 6113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109313 PEPMASS=481.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl](3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O7/c1-15-10-18(11-16(2)22(15)33-14-21(27)26-6-8-32-9-7-26)25-24(28)17-12-19(29-3)23(31-5)20(13-17)30-4/h10-13H,6-9,14H2,1-5H3,(H,25,28) INCHIAUX=ANODJSBBJYGIOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109313 SCANS=6879 52.74485 3632.0 56.126869 3173.0 62.021229 2955.0 90.309189 2791.0 118.653481 4028.0 121.04966 5190.0 121.328857 3006.0 152.031158 5323.0 152.067795 25297.0 153.039276 5547.0 171.587677 3363.0 241.093002 3940.0 329.886902 3386.0 352.115997 14816.0 353.122925 74817.0 364.112823 3398.0 369.483276 3686.0 385.113556 49028.0 421.134766 11852.0 435.153137 28800.0 436.159546 51136.0 438.174805 4041.0 448.163177 4335.0 465.161896 4080.0 466.17215 22803.0 481.194305 5717539.0 483.933075 3544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109314 PEPMASS=503.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl](3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O7/c1-15-10-18(11-16(2)22(15)33-14-21(27)26-6-8-32-9-7-26)25-24(28)17-12-19(29-3)23(31-5)20(13-17)30-4/h10-13H,6-9,14H2,1-5H3,(H,25,28) INCHIAUX=ANODJSBBJYGIOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109314 SCANS=6880 92.393387 3349.0 103.982819 2594.0 104.303612 2689.0 162.056351 3170.0 196.090805 2661.0 239.062271 2629.0 279.901001 2581.0 299.079712 11506.0 314.10318 46363.0 329.126892 204567.0 448.463715 3073.0 457.198364 171965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109315 PEPMASS=457.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl](3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O7/c1-15-10-18(11-16(2)22(15)33-14-21(27)26-6-8-32-9-7-26)25-24(28)17-12-19(29-3)23(31-5)20(13-17)30-4/h10-13H,6-9,14H2,1-5H3,(H,25,28) INCHIAUX=ANODJSBBJYGIOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109315 SCANS=6881 59.013248 4637.0 66.752258 4798.0 82.411407 6565.0 128.071045 5955.0 136.05249 5414.0 146.061356 3738.0 146.272186 3441.0 153.018707 7313.0 157.991592 4078.0 162.055923 203523.0 175.064468 27858.0 176.071411 15029.0 178.051331 27633.0 178.409348 3547.0 179.517502 3663.0 188.035248 4630.0 210.07637 43831.0 256.076019 30037.0 262.131836 5168.0 271.098145 48517.0 283.085571 48819.0 284.05603 47090.0 284.092957 14849.0 286.107178 30034.0 296.091583 35655.0 299.079834 875780.0 311.116241 21988.0 314.103394 2057095.0 326.143311 10972.0 328.119904 38728.0 329.126892 8502420.0 370.128204 54349.0 442.172516 27741.0 457.198181 3204494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109316 PEPMASS=497.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}ca rboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h7-14H,1-6H3,(H,27,29)(H,28,30) INCHIAUX=YJPVRJMXYWJIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109316 SCANS=6882 53.039059 6555.0 57.860241 3670.0 65.039017 6495.0 66.417137 3426.0 68.557793 3374.0 70.709679 3948.0 79.054543 63779.0 81.033943 19680.0 81.069977 30411.0 83.04911 8867.0 95.049278 5246.0 96.056793 16212.0 97.027901 4329.0 100.580383 3195.0 107.048973 4042.0 108.057083 4903.0 109.028313 6132.0 109.064484 61600.0 110.755722 3746.0 111.044029 5024.0 111.080338 19022.0 113.023277 29390.0 113.059486 6723.0 122.036003 33469.0 122.863068 4383.0 124.051773 60537.0 128.046936 43748.0 135.044189 4488.0 139.075348 154138.0 141.018341 50440.0 143.070221 15190.0 151.038452 5205.0 152.046555 176041.0 156.041382 89932.0 167.069366 5976.0 180.041092 8587.0 184.036774 7324.0 185.081055 21277.0 194.362595 4502.0 195.065018 9569803.0 239.079849 41746.0 252.091644 4390.0 255.07579 22719.0 269.091766 15463.0 285.122803 1307081.0 373.439758 4329.0 393.873444 4098.0 479.179779 96918.0 497.190918 1584817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109317 PEPMASS=495.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}ca rboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h7-14H,1-6H3,(H,27,29)(H,28,30) INCHIAUX=YJPVRJMXYWJIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109317 SCANS=6883 50.531052 2580.0 51.31052 2636.0 85.568947 2486.0 104.293098 3543.0 132.032867 30746.0 133.040512 175235.0 137.023621 27844.0 151.039642 5847.0 153.05574 6652.0 211.061783 12918.0 214.038971 14944.0 225.067535 14498.0 229.061005 33392.0 238.036133 3489.0 253.06163 51255.0 254.07045 4045.0 255.042435 7228.0 260.968018 3564.0 268.085693 18842.0 270.064819 23799.0 283.109253 19585.0 285.08786 11385.0 295.07251 3800.0 297.050293 5496.0 300.111877 63767.0 311.068451 3987.0 312.075623 18469.0 327.098816 144639.0 363.098938 5287.0 410.109711 4071.0 421.098572 3788.0 436.129303 4179.0 447.120209 7039.0 449.137909 5189.0 450.1073 14911.0 464.120789 3219.0 465.130127 244741.0 477.163727 4357.0 479.146698 13964.0 480.154663 100404.0 495.177551 2393321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109318 PEPMASS=519.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}ca rboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h7-14H,1-6H3,(H,27,29)(H,28,30) INCHIAUX=YJPVRJMXYWJIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109318 SCANS=6884 60.533329 3826.0 62.48653 3197.0 73.947441 4022.0 140.770065 3397.0 195.066147 7887.0 201.014923 5230.0 203.030975 26111.0 207.99202 18924.0 221.138351 4466.0 382.854767 4345.0 411.131622 6541.0 457.131622 4615.0 475.147736 5177.0 485.133698 5368.0 489.127197 19671.0 501.159241 24115.0 503.141968 16585.0 504.15033 21848.0 519.173096 8740470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109319 PEPMASS=531.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}ca rboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h7-14H,1-6H3,(H,27,29)(H,28,30) INCHIAUX=YJPVRJMXYWJIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109319 SCANS=6885 60.542728 2715.0 64.077583 2638.0 112.929604 2514.0 131.641022 2807.0 132.033188 4218.0 133.040634 33513.0 190.928558 4098.0 229.061584 10874.0 253.062057 10512.0 299.744965 3739.0 300.077759 3004.0 300.110931 26334.0 327.097382 36678.0 449.139648 3458.0 450.107025 5708.0 465.130524 133083.0 479.147675 4045.0 480.157135 21862.0 495.177368 1061621.0 531.15332 30384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109320 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dioxo-5-{[4-benzylpiperidyl]methyl}-1,3-dihydropyrimidine-4-carboxylic aci d CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc(O)nc(O)c1CN1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C18H21N3O4/c22-16-14(15(17(23)24)19-18(25)20-16)11-21-8-6-13(7-9-21)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,23,24)(H2,19,20,22,25) INCHIAUX=PDIOUUAXUGLNSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109320 SCANS=6886 50.620201 8194.0 54.034569 7829.0 56.050018 15204.0 68.857483 8773.0 69.057617 14742.0 70.065407 9769.0 80.013329 55156.0 82.028976 195902.0 82.065437 76718.0 83.877388 7824.0 84.081001 10805.0 91.053993 98126.0 98.02372 1024403.0 98.096863 12582.0 100.039452 240740.0 105.069839 10625.0 110.023758 49497.0 116.034058 9863.0 117.069679 92344.0 125.034538 1329931.0 126.018562 414540.0 127.05014 225953.0 129.06958 15708.0 131.085724 33425.0 131.313797 8503.0 139.050064 8215.0 145.101746 8332.0 157.101852 9923.0 162.786987 7776.0 169.024292 1543021.0 174.127655 621689.0 175.136276 9463.0 176.143326 7867031.0 187.03476 162630.0 188.143295 2657345.0 300.170166 700990.0 322.100952 10003.0 344.160095 28937504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109321 PEPMASS=342.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,6-dioxo-5-{[4-benzylpiperidyl]methyl}-1,3-dihydropyrimidine-4-carboxylic aci d CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc(O)nc(O)c1CN1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C18H21N3O4/c22-16-14(15(17(23)24)19-18(25)20-16)11-21-8-6-13(7-9-21)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,23,24)(H2,19,20,22,25) INCHIAUX=PDIOUUAXUGLNSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109321 SCANS=6887 54.108002 5161.0 59.89323 4661.0 92.376266 6347.0 95.025093 6118.0 97.040527 33921.0 111.019974 6562.0 112.514076 5365.0 118.655083 6067.0 123.020126 42317.0 124.027023 48319.0 125.035789 23962.0 141.030579 8971.0 156.017502 45792.0 166.994247 8670.0 167.009933 176503.0 174.092972 49021.0 190.073914 10220.0 253.134796 29015.0 255.150375 1707871.0 298.15625 15494181.0 342.145966 1834660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109322 PEPMASS=366.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dioxo-5-{[4-benzylpiperidyl]methyl}-1,3-dihydropyrimidine-4-carboxylic aci d CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc(O)nc(O)c1CN1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C18H21N3O4/c22-16-14(15(17(23)24)19-18(25)20-16)11-21-8-6-13(7-9-21)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,23,24)(H2,19,20,22,25) INCHIAUX=PDIOUUAXUGLNSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109322 SCANS=6888 50.42638 2696.0 92.373177 2996.0 114.344238 2417.0 114.9198 2376.0 136.20607 2276.0 176.14328 82647.0 180.311066 2830.0 191.006271 185653.0 198.125107 17181.0 209.016983 3211.0 247.63063 2286.0 322.152222 212920.0 327.666962 2848.0 366.142059 864329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109323 PEPMASS=362.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N4-Anisoyl-2'-deoxycytidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N=c2ccn(C3CC(O)C(CO)O3)c(O)n2)cc1 INCHI=InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24) INCHIAUX=ZASFNFUJGOZQBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109323 SCANS=6889 54.211899 2558.0 56.572048 2983.0 56.942059 2898.0 60.52317 2857.0 62.755829 3106.0 64.20105 2830.0 67.383659 2591.0 72.888062 3288.0 75.664497 3138.0 87.209396 3240.0 92.025902 3877.0 92.354286 3554.0 113.463181 3092.0 117.054398 11722.0 119.717003 3842.0 125.059631 3373.0 127.967857 2909.0 134.64006 3841.0 135.044006 3715522.0 208.027588 13737.0 213.749496 3591.0 226.038452 47722.0 228.077606 5274.0 244.048401 6273.0 245.091476 3952.0 246.087097 3984869.0 291.74295 3646.0 292.905701 4062.0 302.043091 41820.0 320.054016 71148.0 320.89917 11889.0 332.330414 3224.0 338.909912 19238.0 362.050568 28629.0 362.134064 21567.0 380.05777 18821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109324 PEPMASS=360.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N4-Anisoyl-2'-deoxycytidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N=c2ccn(C3CC(O)C(CO)O3)c(O)n2)cc1 INCHI=InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24) INCHIAUX=ZASFNFUJGOZQBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109324 SCANS=6890 50.553341 2715.0 50.828789 2324.0 50.835018 2704.0 53.4231 2739.0 66.034576 45781.0 66.736816 3016.0 82.393089 2946.0 88.455017 2706.0 91.030113 39263.0 92.366737 3297.0 93.045677 44590.0 104.273888 3239.0 118.64209 3541.0 150.055878 5717.0 151.039642 19874.0 174.055695 16790.0 183.894638 3063.0 199.05098 23471.0 201.066635 10666.0 203.083145 3889.0 211.051651 13049.0 212.059479 6766.0 227.082611 459806.0 241.097763 6081.0 244.072632 85916.0 269.093079 14256.0 270.087982 31814.0 291.88443 5105.0 302.404541 3027.0 317.114136 2224339.0 360.1203 2738327.0 374.809601 2731.0 617.620117 3027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109325 PEPMASS=384.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N4-Anisoyl-2'-deoxycytidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N=c2ccn(C3CC(O)C(CO)O3)c(O)n2)cc1 INCHI=InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24) INCHIAUX=ZASFNFUJGOZQBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109325 SCANS=6891 56.18652 2724.0 60.008362 2697.0 92.35778 4532.0 135.015671 4950.0 185.376099 3462.0 253.043396 5164.0 268.06897 5764206.0 269.210114 3717.0 286.078369 4638.0 384.116119 1358604.0 390.155457 3372.0 397.722046 3411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109326 PEPMASS=406.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N4-Anisoyl-2'-deoxycytidine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N=c2ccn(C3CC(O)C(CO)O3)c(O)n2)cc1 INCHI=InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24) INCHIAUX=ZASFNFUJGOZQBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109326 SCANS=6892 53.954762 2646.0 53.95792 2314.0 68.505577 2053.0 82.386467 2616.0 132.968964 2405.0 136.030502 2293.0 227.08168 20833.0 244.07373 4247.0 274.894318 5502.0 297.336243 2729.0 317.114288 79064.0 338.85965 4079.0 360.120178 362303.0 406.902985 13605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109327 PEPMASS=389.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quassin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(C)C2CC3OC(=O)CC4C(C)=C(OC)C(=O)C(C2(C)C1=O)C34C INCHI=InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 INCHIAUX=IOSXSVZRTUWBHC-LBTVDEKVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109327 SCANS=6893 59.04932 6074.0 63.77124 2868.0 67.054619 7010.0 85.064636 5281.0 91.054108 5136.0 93.069717 12312.0 95.049332 12511.0 95.085564 6096.0 105.069572 7411.0 107.085381 35688.0 109.064629 5053.0 111.0802 3450.0 117.069298 4484.0 119.085297 3005.0 121.064667 61016.0 123.079659 6468.0 125.096428 29119.0 127.075279 31978.0 131.085281 6940.0 133.100998 27088.0 135.080292 22110.0 137.095993 16736.0 139.07515 6309.0 139.111679 17713.0 141.090851 20437.0 143.08551 11444.0 145.064835 51463.0 149.05954 4642.0 149.096008 3505.0 151.074844 18639.0 153.090851 55683.0 159.080307 97488.0 161.095886 48452.0 162.069305 3802.0 163.075317 34656.0 165.091003 111365.0 165.127029 6872.0 167.106293 22622.0 171.0802 95937.0 173.09642 12252.0 175.111694 21206.0 177.090851 158007.0 178.098267 12574.0 179.10675 7225.0 183.115906 23874.0 189.091003 24675.0 190.098846 5506.0 191.070007 5138.0 191.106476 181730.0 193.122101 264806.0 195.101303 4389.0 199.11171 14278.0 203.106491 152555.0 205.085709 17053.0 205.122559 3767.0 208.072662 90867.0 209.080292 183593.0 209.131378 5384.0 217.085464 44734.0 217.122116 3926.0 219.100967 6102.0 222.086792 6981.0 223.096161 1567061.0 227.105331 4221.0 229.086716 4017.0 229.121567 4749.0 231.101151 20870.0 233.080597 17255.0 233.130859 4857.0 236.119217 15538.0 237.11113 396745.0 238.134735 20427.0 241.123703 4013.0 247.095291 44800.0 249.111694 343397.0 251.091568 4241.0 251.142853 88560.0 254.12999 3686.0 255.138306 5443.0 263.127838 5211.0 264.11319 4399.0 265.123505 4132.0 268.145355 3883.0 269.118683 6904.0 269.153015 33855.0 279.138184 38411.0 280.148285 5339.0 283.13562 7255.0 283.16922 63343.0 287.130341 3475.0 287.164764 3934.0 293.153503 17062.0 295.168518 3480.0 297.147919 85623.0 299.127777 4186.0 301.143036 7841.0 301.179443 48063.0 307.13443 4780.0 311.163055 87804.0 312.170593 4439.0 313.178253 17717.0 315.12204 4002.0 315.159515 13957.0 325.142639 40233.0 325.18042 23130.0 329.129456 3790.0 329.174133 106788.0 330.181427 6387.0 339.157166 25251.0 343.189819 261568.0 357.169098 147924.0 371.184326 40914.0 375.176727 3557.0 389.195129 1891862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109328 PEPMASS=411.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quassin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(C)C2CC3OC(=O)CC4C(C)=C(OC)C(=O)C(C2(C)C1=O)C34C INCHI=InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 INCHIAUX=IOSXSVZRTUWBHC-LBTVDEKVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109328 SCANS=6894 51.172749 3419.0 64.084541 2806.0 65.614723 3302.0 72.638 2938.0 73.953323 4072.0 91.009178 3591.0 104.287933 3839.0 209.814911 6825.0 209.835617 3887.0 236.445557 3511.0 337.139923 34711.0 358.703918 3958.0 381.125732 4594.0 393.165283 6360.0 396.155945 7305.0 411.177216 7381135.0 413.3461 4758.0 429.187805 230810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109329 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Atropine-N-oxideHCl CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?,18? INCHIAUX=HGWPFSBHDACWNL-LZYIFBDPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109329 SCANS=6895 55.05479 4978.0 60.044861 8428.0 67.054893 22705.0 70.065933 5236.0 73.800453 5000.0 74.060303 5852.0 79.054497 9715.0 81.057571 39190.0 81.070259 11937.0 82.057091 6903.0 82.059662 10714.0 82.065338 540426.0 83.073174 844201.0 84.08091 24844.0 88.251923 4162.0 91.054413 47699.0 93.069969 615379.0 94.065117 120914.0 95.072952 73699.0 95.085403 52504.0 96.080856 69975.0 98.095993 7663.0 103.054161 6119.0 107.073143 11044.0 108.080772 23202.0 114.090897 4868.0 121.064613 71110.0 122.096413 54405.0 123.104263 257714.0 124.112022 2009714.0 125.119583 10055.0 140.106949 3032994.0 141.114761 9639.0 146.169464 5832.0 146.909897 5538.0 158.117477 25938.0 272.164337 47236.0 276.159241 28189.0 288.157562 70835.0 289.166565 238961.0 306.169434 20900126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109330 PEPMASS=611.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Atropine-N-oxideHCl CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?,18? INCHIAUX=HGWPFSBHDACWNL-LZYIFBDPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109330 SCANS=6896 60.533352 4060.0 79.86348 2842.0 82.065437 22530.0 82.069862 3693.0 83.073174 43345.0 93.070137 26624.0 104.273697 3058.0 123.104141 4117.0 124.112053 81625.0 140.106964 177017.0 197.145432 3567.0 289.167145 17888.0 306.169556 1926754.0 335.752563 3493.0 551.314392 3301.0 611.332031 552261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109331 PEPMASS=513.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-phenyl-3-phenylcarbonyloxy-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-diox achromen-4-yl benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 INCHI=InChI=1S/C28H26O8/c1-31-28-24(35-26(30)19-13-7-3-8-14-19)23(34-25(29)18-11-5-2-6-12-18)22-21(33-28)17-32-27(36-22)20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3 INCHIAUX=CGMUHSNJRXPSSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109331 SCANS=6897 69.033836 3853.0 70.119751 3569.0 81.033707 60021.0 85.064758 4791.0 91.054352 20497.0 105.033417 101193.0 109.02813 26734.0 111.043694 4686.0 113.059753 17556.0 121.064552 68710.0 141.054306 22991.0 155.740173 3866.0 157.950958 3331.0 187.565887 3895.0 209.859741 5446.0 243.396942 3302.0 250.893143 3307.0 263.090302 14690.0 307.850647 3393.0 369.133575 4383.0 391.114075 48219.0 512.147278 3622.0 513.151367 5789981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109332 PEPMASS=508.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-phenyl-3-phenylcarbonyloxy-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-diox achromen-4-yl benzoate CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 INCHI=InChI=1S/C28H26O8/c1-31-28-24(35-26(30)19-13-7-3-8-14-19)23(34-25(29)18-11-5-2-6-12-18)22-21(33-28)17-32-27(36-22)20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3 INCHIAUX=CGMUHSNJRXPSSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109332 SCANS=6898 53.03904 12176.0 62.877609 2881.0 81.028816 3967.0 81.033722 68727.0 87.408096 2601.0 88.49649 3127.0 90.976677 3243.0 91.054337 140834.0 99.043854 2592.0 105.033463 492662.0 106.064819 14931.0 109.028313 32272.0 110.235519 2834.0 118.656273 2884.0 121.064369 12260.0 141.054306 24627.0 149.059616 216936.0 157.960861 3792.0 161.281219 2885.0 201.054672 4770.0 203.069534 5094.0 215.069931 3816.0 231.064545 15050.0 242.937103 2928.0 254.5298 3008.0 263.092041 3534.0 303.892975 2756.0 330.931458 2764.0 337.104858 5338.0 353.101044 123871.0 369.132385 19045.0 385.071167 5355.0 385.127563 182561.0 459.143036 324902.0 491.166351 26616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109333 PEPMASS=384.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-{[4-(methylethoxy)phenyl]methyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O3S/c1-13(2)26-15-9-7-14(8-10-15)11-21-18(24)12-27-20-22-17-6-4-3-5-16(17)19(25)23-20/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23,25) INCHIAUX=ZQKLYOOSZMFMNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109333 SCANS=6899 53.03894 2855.0 90.046898 3247.0 98.525543 3448.0 104.275482 4091.0 107.049042 3154420.0 118.644203 3478.0 132.044189 106374.0 149.095978 2614866.0 150.054459 16282.0 163.110855 2796.0 174.498398 3193.0 189.939865 3669.0 191.027283 104323.0 219.021942 1569005.0 233.959396 3331.0 328.238373 3129.0 384.136536 734939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109334 PEPMASS=382.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-{[4-(methylethoxy)phenyl]methyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O3S/c1-13(2)26-15-9-7-14(8-10-15)11-21-18(24)12-27-20-22-17-6-4-3-5-16(17)19(25)23-20/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23,25) INCHIAUX=ZQKLYOOSZMFMNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109334 SCANS=6900 57.975231 26168.0 62.784271 2513.0 64.291023 2676.0 66.741562 2509.0 66.919479 2683.0 72.975014 11407.0 74.102982 2852.0 114.228188 2847.0 145.041107 28442.0 157.960541 3556.0 159.043808 59952.0 160.051819 24130.0 161.034866 20518.0 165.906052 2785.0 172.051437 4530.0 176.022385 6396.0 177.01326 43754.0 189.012863 25182.0 190.038742 3244.0 191.028671 142297.0 217.007523 54637.0 231.028061 3960.0 264.077942 230938.0 265.085754 30777.0 265.609497 2874.0 278.095215 2788.0 308.140778 1870860.0 348.133392 19331.0 382.123474 1212584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109335 PEPMASS=406.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-{[4-(methylethoxy)phenyl]methyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O3S/c1-13(2)26-15-9-7-14(8-10-15)11-21-18(24)12-27-20-22-17-6-4-3-5-16(17)19(25)23-20/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23,25) INCHIAUX=ZQKLYOOSZMFMNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109335 SCANS=6901 79.074089 3373.0 82.388092 3425.0 90.381157 2641.0 94.632011 2958.0 107.049004 98431.0 125.54718 3166.0 136.194809 3640.0 149.096619 5018.0 179.507202 2603.0 201.992111 3171.0 213.01004 2996.0 225.507751 3104.0 241.003723 191576.0 260.070984 6842.0 289.080078 2909.0 406.118744 3816270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109336 PEPMASS=326.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-benzylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1 INCHI=InChI=1S/C17H15N3O2S/c21-15(18-10-12-6-2-1-3-7-12)11-23-17-19-14-9-5-4-8-13(14)16(22)20-17/h1-9H,10-11H2,(H,18,21)(H,19,20,22) INCHIAUX=CHMIQKBMAHSAPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109336 SCANS=6902 65.039017 9695.0 66.73423 4796.0 69.845688 4097.0 77.039139 6202.0 91.054337 3062104.0 91.279778 5524.0 95.049049 5782.0 101.940117 3880.0 107.04924 50155.0 107.790718 4808.0 108.080688 3882038.0 131.654099 4371.0 132.044296 2308380.0 145.040268 22597.0 147.055618 4628.0 148.075272 6763.0 150.054901 362689.0 162.001694 7688.0 165.991867 4750.0 172.381592 4680.0 179.026184 8834.0 191.027145 2149763.0 193.041977 38391.0 218.012192 5864.0 218.187057 31651.0 219.022003 18641920.0 219.861725 32425.0 247.10701 5919.0 305.574524 26972.0 309.069397 18075.0 326.095032 2519494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109337 PEPMASS=324.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-benzylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1 INCHI=InChI=1S/C17H15N3O2S/c21-15(18-10-12-6-2-1-3-7-12)11-23-17-19-14-9-5-4-8-13(14)16(22)20-17/h1-9H,10-11H2,(H,18,21)(H,19,20,22) INCHIAUX=CHMIQKBMAHSAPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109337 SCANS=6903 54.06546 2539.0 66.741478 2530.0 70.997093 2283.0 73.92775 2167.0 92.379692 3102.0 145.040482 28272.0 157.965561 4675.0 157.978607 2494.0 161.035675 9459.0 168.318283 2632.0 176.006348 3209.0 177.012756 27788.0 182.212662 2375.0 189.013214 9778.0 191.028625 79148.0 191.045456 2961.0 217.007278 25832.0 250.098633 1006830.0 290.092834 5597.0 324.081207 377696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109338 PEPMASS=348.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-benzylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1 INCHI=InChI=1S/C17H15N3O2S/c21-15(18-10-12-6-2-1-3-7-12)11-23-17-19-14-9-5-4-8-13(14)16(22)20-17/h1-9H,10-11H2,(H,18,21)(H,19,20,22) INCHIAUX=CHMIQKBMAHSAPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109338 SCANS=6904 59.421398 2644.0 66.512207 2694.0 73.951202 3920.0 97.38665 3000.0 100.216049 3218.0 104.285767 3546.0 127.766899 2809.0 167.021805 4317.0 202.028946 24591.0 213.009247 4274.0 241.003784 330518.0 274.092712 21797.0 348.077087 6253436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109339 PEPMASS=400.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-methyl-5-oxo(1,2-diaz olinyl)]-4-methyl-1,3-thiazole-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N2N=C(C)C(=Cc3ccc4c(c3)OCO4)C2=O)nc1C INCHI=InChI=1S/C19H17N3O5S/c1-4-25-18(24)16-11(3)20-19(28-16)22-17(23)13(10(2)21-22)7-12-5-6-14-15(8-12)27-9-26-14/h5-8H,4,9H2,1-3H3/b13-7+ INCHIAUX=PIEIRMCQWOGXLE-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109339 SCANS=6905 66.399017 10649.0 66.74157 16317.0 70.097191 10136.0 70.217003 11180.0 92.378571 12261.0 96.420197 14324.0 122.036201 10749.0 129.011063 16499.0 129.979309 10967.0 129.995285 55041.0 135.043884 94330.0 145.028259 66495.0 157.006027 81633.0 157.990311 14379.0 158.05928 17911.0 160.038818 71824.0 173.0215 12746.0 173.059036 164132.0 175.038605 642617.0 183.021942 684669.0 185.000732 167749.0 186.054535 83634.0 188.070236 779864.0 196.039017 14271.0 198.032898 269274.0 199.037827 25817.0 204.063553 80453.0 211.054169 22846.0 212.143845 12315.0 214.048935 80459.0 216.064651 232185.0 245.037079 25483.0 250.028305 88436.0 269.036285 78800.0 273.031403 102610.0 291.042511 147365.0 297.029755 23876.0 303.042786 168715.0 326.060303 18659.0 327.069397 49833.0 328.072632 107244.0 329.059174 12181.0 341.023132 22365.0 342.052094 54716.0 344.069122 107126.0 354.053711 54763.0 372.063812 19030796.0 398.016479 25770.0 400.095032 45424448.0 402.185913 40608.0 404.359406 15332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109340 PEPMASS=422.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-methyl-5-oxo(1,2-diaz olinyl)]-4-methyl-1,3-thiazole-5-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N2N=C(C)C(=Cc3ccc4c(c3)OCO4)C2=O)nc1C INCHI=InChI=1S/C19H17N3O5S/c1-4-25-18(24)16-11(3)20-19(28-16)22-17(23)13(10(2)21-22)7-12-5-6-14-15(8-12)27-9-26-14/h5-8H,4,9H2,1-3H3/b13-7+ INCHIAUX=PIEIRMCQWOGXLE-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109340 SCANS=6906 62.024441 3197.0 73.946777 3607.0 82.391251 3458.0 84.907967 3665.0 88.102043 3372.0 94.841873 3178.0 104.277946 3765.0 118.646057 4233.0 157.310547 4494.0 225.533432 3555.0 349.049774 13006.0 394.046021 72511.0 422.076874 12837606.0 440.088257 21762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109341 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109341 SCANS=6907 66.750214 3240.0 73.961739 4332.0 74.624359 3087.0 80.973267 3391.0 83.013512 4458.0 84.583473 3363.0 92.387611 6401.0 98.474632 3204.0 104.297379 4808.0 114.769981 3582.0 121.411217 3461.0 125.024277 66253.0 129.694809 3188.0 134.037399 31471.0 135.045898 3732.0 149.060608 8512.0 151.003708 75435.0 160.166534 3806.0 164.011475 45942.0 165.018585 3492.0 173.060608 12655.0 174.032394 42385.0 175.003647 17169.0 175.03833 4771.0 177.018631 4181.0 185.025085 4309.0 196.00148 82899.0 199.040344 48485.0 200.047958 8550.0 201.020035 40534.0 202.026398 3799.0 207.53096 21465.0 213.056015 3642.0 214.064163 4053.0 215.034805 24153.0 215.071793 8100.0 216.042725 4487.0 217.051208 17762.0 224.046875 4087.0 227.035202 17866.0 233.081711 8235.0 235.195923 3901.0 239.070267 4191.0 240.042709 15481.0 241.050446 8361.0 242.058929 120299.0 257.08194 69552.0 258.05365 47296.0 268.038177 21413.0 282.053772 4254.0 283.062531 41412.0 285.038696 13661.0 286.012665 7469.0 286.048706 233666.0 299.057251 29301.0 300.060333 26068.0 301.072174 3048010.0 307.061371 4420.0 310.049225 23795.0 315.090302 4924.0 325.072052 124391.0 343.082977 38227.0 411.525879 4032.0 609.18335 1727943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109342 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109342 SCANS=6908 82.402184 3751.0 83.013474 16118.0 95.849411 4114.0 107.013641 5664.0 119.094742 3362.0 125.014557 4294.0 125.024361 101624.0 134.037369 38546.0 135.045151 3585.0 136.016296 5303.0 149.061157 24572.0 151.003662 90334.0 157.970779 4631.0 158.037003 7824.0 164.011673 52018.0 173.060364 16552.0 174.032379 50444.0 175.003464 18263.0 177.020477 6655.0 185.024719 5954.0 195.981995 6826.0 196.001251 111808.0 199.040192 77505.0 200.010849 4148.0 200.047302 20872.0 201.019775 57704.0 213.057007 4414.0 214.063156 6832.0 215.034698 35439.0 215.070969 16185.0 216.042816 6218.0 217.050766 23213.0 224.046356 5618.0 227.035736 19696.0 227.192642 3652.0 233.082336 8309.0 239.07196 5874.0 240.042343 21954.0 241.051163 20335.0 242.030746 7334.0 242.058701 180561.0 257.051666 5517.0 257.082153 112103.0 258.053192 69843.0 259.060883 6233.0 268.037933 21588.0 282.052765 5511.0 283.061615 56838.0 285.039825 7181.0 286.048431 335908.0 299.054688 8068.0 300.060486 7414.0 301.071869 4825202.0 310.046448 29986.0 315.087128 7582.0 325.071808 129506.0 343.081696 56203.0 407.615417 3850.0 414.144318 5099.0 463.688843 4328.0 564.701904 3943.0 609.1828 1744481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109343 PEPMASS=633.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109343 SCANS=6909 58.338501 4422.0 70.565353 6206.0 71.049408 6183.0 73.950218 5161.0 118.647179 5536.0 157.967514 5486.0 169.047211 11893.0 175.000168 101875.0 185.04184 27100.0 193.011948 6869.0 203.914749 4940.0 217.011215 7769.0 243.083847 18934.0 247.021667 26310.0 259.077881 9118.0 289.091034 10196.0 301.0289 9279.0 313.08847 7254.0 319.043396 18530.0 325.067139 197419.0 331.099335 666026.0 337.052429 219114.0 337.097107 8200.0 373.110352 10158.0 465.09964 19161.0 478.608063 6006.0 483.110229 207454.0 487.120392 73908.0 615.163757 8199.0 618.164429 8035.0 629.056763 10827.0 633.178345 25939024.0 637.345581 8395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109344 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109344 SCANS=6910 57.034081 36113.0 57.104961 3414.0 69.033928 54343.0 71.049553 386978.0 75.044258 19537.0 78.069687 3228.0 81.598869 3557.0 83.049278 7351.0 85.028664 517367.0 87.044083 8576.0 92.376083 3765.0 94.938263 3421.0 97.028503 6524.0 99.043091 4715.0 111.04377 21904.0 127.038597 7621.0 129.054596 215253.0 134.109039 3903.0 135.043579 7458.0 137.059677 4657.0 145.049545 7983.0 147.065231 95295.0 151.038544 7394.0 151.075302 20718.0 153.018188 256446.0 165.018478 28818.0 168.725891 3632.0 171.028656 85485.0 177.018631 7439.0 177.054626 287063.0 179.017578 5588.0 179.033691 67588.0 179.994492 3698.0 183.028305 16280.0 191.033554 20490.0 191.903351 3309.0 195.028824 277277.0 201.054733 4383.0 203.033585 8799.0 217.04985 5706.0 219.028748 98790.0 221.044891 5387.0 231.02916 16943.0 233.042099 4495.0 245.044373 88840.0 261.03891 21195.0 261.072266 4870.0 263.054688 140684.0 279.049774 5122.0 281.065186 92920.0 285.0755 16073.0 297.060211 6396.0 299.074432 6420.0 301.071625 20204.0 302.073425 13239.0 303.085815 1877336.0 309.118134 5373.0 315.085876 46864.0 327.086365 42264.0 335.6474 3446.0 345.096313 255885.0 369.096222 130439.0 381.096283 8339.0 395.111145 41257.0 399.107666 3973.0 407.097656 5391.0 411.108643 23718.0 413.122589 233767.0 429.117462 33602.0 431.132996 251840.0 437.126099 4194.0 443.132385 4748.0 447.127716 129418.0 449.143524 534247.0 465.138092 362683.0 473.143768 8632.0 489.138123 18753.0 491.148773 4868.0 539.150208 5535.0 557.166016 30252.0 575.173462 17123.0 593.183411 14119.0 611.193604 74556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109345 PEPMASS=633.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109345 SCANS=6911 72.849983 3483.0 97.432678 4275.0 104.267822 4244.0 108.767769 3887.0 131.420151 3845.0 139.782928 4177.0 169.046631 4709.0 173.785339 4270.0 175.000015 64217.0 185.04216 17023.0 209.045029 4428.0 209.065765 9524.0 243.083466 8867.0 247.021866 5511.0 281.379333 4741.0 289.091949 6064.0 319.04364 8895.0 325.067261 108458.0 331.099091 433724.0 337.052856 136382.0 356.15979 4874.0 373.112793 6735.0 459.444092 5213.0 465.097809 8336.0 483.110962 134178.0 487.121338 36153.0 615.164368 7187.0 633.178162 16457407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109346 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109346 SCANS=6912 57.033901 54317.0 57.188049 3487.0 60.11684 4042.0 69.030128 3512.0 69.033859 80924.0 71.0495 529203.0 73.028503 6364.0 73.702919 3945.0 75.044228 22040.0 83.049217 16198.0 85.028587 690117.0 87.044037 16120.0 92.364906 4588.0 97.028053 6639.0 97.234268 3837.0 99.043869 6700.0 105.260178 4128.0 111.00721 4574.0 111.043663 25156.0 127.038727 14642.0 129.05452 296398.0 135.044189 13884.0 137.059799 16100.0 145.028946 4787.0 145.049149 14864.0 147.065063 98081.0 149.296204 3601.0 151.038361 5413.0 151.075256 29049.0 153.018158 367842.0 163.038757 6396.0 165.018097 46977.0 171.028656 84882.0 177.017792 19450.0 177.054504 396942.0 179.033524 86445.0 183.028336 15292.0 191.032852 19416.0 193.012421 3864.0 195.028641 316472.0 201.05397 8916.0 203.033875 23976.0 207.02861 16512.0 217.050186 14606.0 219.028656 143402.0 221.04332 14425.0 231.02919 16017.0 237.038513 6175.0 245.044144 114123.0 249.038116 3734.0 261.03952 28879.0 263.054474 180500.0 270.809814 3415.0 281.065277 116891.0 285.075562 20941.0 292.885773 3414.0 297.059387 5846.0 299.074768 8022.0 301.072723 8181.0 302.073059 14044.0 303.085907 2507985.0 309.11499 7320.0 315.084839 67121.0 327.085876 70277.0 339.073364 5872.0 345.096344 307119.0 369.096191 183007.0 369.14743 7163.0 381.096069 26056.0 395.111603 58834.0 399.10672 6956.0 407.095856 6506.0 411.106293 26062.0 413.122375 319789.0 425.110168 6608.0 429.116852 34955.0 431.133118 344153.0 437.123199 4764.0 447.127991 151717.0 449.143585 670521.0 459.127594 8948.0 465.138519 440135.0 471.126862 4517.0 473.143951 19337.0 489.140289 27323.0 491.150055 16079.0 557.165894 22882.0 575.168457 27094.0 593.18512 8246.0 611.194336 83882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109347 PEPMASS=645.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109347 SCANS=6913 50.568951 2798.0 73.935493 3037.0 92.385498 5036.0 125.024719 6214.0 149.060532 3714.0 151.003983 5152.0 174.031754 4505.0 179.509506 3138.0 196.002045 6520.0 199.041168 5978.0 201.020325 3897.0 215.033112 3563.0 220.648483 3841.0 226.493866 3303.0 242.058929 23233.0 257.081451 12316.0 258.053253 5582.0 258.778198 3347.0 283.06189 7038.0 286.047821 48044.0 301.072144 905439.0 304.914307 4832.0 325.070618 17330.0 327.565369 3259.0 343.079315 4861.0 609.183289 649839.0 645.160522 79537.0 649.89209 3614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109348 PEPMASS=645.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109348 SCANS=6914 51.46735 3272.0 78.003258 2907.0 82.395737 3804.0 88.231323 2843.0 101.157829 3210.0 109.782173 3063.0 113.240303 3066.0 125.024094 6872.0 134.036819 3027.0 151.003433 6896.0 153.389862 2918.0 169.860703 2971.0 174.955124 4550.0 179.809814 3330.0 196.000198 4321.0 197.955597 3180.0 242.058502 15974.0 257.082245 4776.0 258.053223 5147.0 283.061584 4417.0 286.048523 36904.0 301.071808 808542.0 304.915649 6142.0 325.071411 6014.0 343.081085 3217.0 609.182678 658123.0 645.159851 93789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109349 PEPMASS=370.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cryptopine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3 INCHI=InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3 INCHIAUX=XPOJSWHIKCNLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109349 SCANS=6915 58.065559 44679.0 73.939629 6255.0 82.080383 4118.0 91.054428 5525.0 91.091133 4289.0 92.361481 4958.0 104.262733 5106.0 105.069862 25687.0 107.048828 42556.0 119.048943 9380.0 133.065155 22555.0 134.073212 8785.0 135.043686 88114.0 135.080643 23148.0 143.048828 5431.0 147.044128 57039.0 148.052704 4971.0 149.05957 415891.0 150.06752 202013.0 151.075165 100730.0 161.08342 5978.0 162.090561 5615.0 163.039093 27297.0 163.075729 7245.0 165.055511 248066.0 165.090912 1843206.0 173.059952 28355.0 174.092026 7487.0 175.038879 212871.0 175.074142 41302.0 175.099106 29423.0 176.071075 18733.0 177.053467 37115.0 177.091171 27759.0 178.085983 19006.0 179.070465 8051.0 180.663422 4727.0 188.069763 48050.0 189.075577 6370.0 189.091721 19057.0 190.086029 580948.0 192.102463 33766.0 193.109482 241991.0 193.129837 7940.0 194.117294 187904.0 203.069443 26000.0 204.101746 2269601.0 205.109528 1793909.0 206.083496 33980.0 206.11731 138323.0 208.132996 43222.0 209.093735 5714.0 217.109421 6087.0 220.094269 31304.0 222.112305 437875.0 225.087646 13280.0 237.090942 25709.0 238.099991 7373.0 241.123047 31898.0 248.082779 22703.0 249.09111 25093.0 250.097412 6398.0 251.106705 21088.0 252.075806 10838.0 253.088806 54330.0 253.121368 45895.0 260.082489 18052.0 263.106049 258183.0 265.087036 27271.0 265.123047 4966.0 266.09375 16825.0 267.101257 58233.0 269.117493 25612.0 276.078949 24009.0 277.08609 18198.0 278.092072 62479.0 279.100922 53875.0 280.108307 46537.0 281.116882 94828.0 282.088776 26243.0 283.095612 166118.0 289.084808 52544.0 290.092987 119031.0 291.100677 432321.0 292.108337 26655.0 294.148773 18941.0 295.097931 34643.0 296.105286 33203.0 297.11322 6786.0 299.128143 90665.0 306.085297 32138.0 308.104095 66594.0 309.111511 129946.0 311.127014 219770.0 320.129059 69724.0 321.110748 117722.0 321.140778 59584.0 322.107086 16130.0 322.141205 11247.0 323.126678 23383.0 324.099518 32585.0 327.118256 33230.0 336.12146 87174.0 337.128082 69463.0 339.122345 188133.0 350.139465 44793.0 352.153748 334735.0 355.139557 43283.0 368.322723 5995.0 370.164337 22137834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109350 PEPMASS=259.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2-thienyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C14H10O3S/c15-12(5-4-11-2-1-7-18-11)10-3-6-13-14(8-10)17-9-16-13/h1-8H,9H2/b5-4+ INCHIAUX=SLFHNYISGYKFCO-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109350 SCANS=6916 58.856609 2415.0 65.03923 2646.0 80.947929 2626.0 82.410263 2379.0 93.704437 2354.0 109.010643 77769.0 118.669189 3290.0 137.005417 1365776.0 149.009583 3820.0 149.022949 85356.0 175.038757 27034.0 201.03627 18954.0 225.726105 2541.0 229.031387 24952.0 259.041748 1433898.0 263.881897 2774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109351 PEPMASS=293.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-(3-methylbutyl)-N-[2-(4-methylphenoxy)ethyl]ethane-1,2-diamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCNC(=O)C(=O)NCCC(C)C)cc1 INCHI=InChI=1S/C16H24N2O3/c1-12(2)8-9-17-15(19)16(20)18-10-11-21-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,17,19)(H,18,20) INCHIAUX=NRLYXUSZNSYAJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109351 SCANS=6917 51.631592 2645.0 69.070351 6901.0 71.085663 26795.0 72.044662 1383317.0 88.112038 6963.0 92.420029 3262.0 107.084846 3180.0 115.049957 103644.0 129.065063 3484.0 135.080078 44094.0 152.106552 35014.0 162.090912 23710.0 178.085602 3335.0 185.128067 4698585.0 293.184845 438828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109352 PEPMASS=315.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-(3-methylbutyl)-N-[2-(4-methylphenoxy)ethyl]ethane-1,2-diamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCNC(=O)C(=O)NCCC(C)C)cc1 INCHI=InChI=1S/C16H24N2O3/c1-12(2)8-9-17-15(19)16(20)18-10-11-21-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,17,19)(H,18,20) INCHIAUX=NRLYXUSZNSYAJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109352 SCANS=6918 64.184418 2400.0 65.216263 2274.0 66.883667 2108.0 69.270653 2445.0 71.085991 2532.0 83.702927 2338.0 84.060829 2457.0 87.5364 2160.0 109.928108 2406.0 158.053024 2840.0 165.054367 16345.0 166.057724 16354.0 168.382019 2417.0 170.448456 2528.0 185.128113 14457.0 207.110077 23789.0 210.181702 4785.0 222.370148 2548.0 257.057098 5796.0 261.140564 4831.0 267.607849 2588.0 315.106384 117542.0 315.166809 803191.0 337.148743 5655.0 343.134857 2765.0 355.159302 9921.0 356.193115 5216.0 485.137695 2352.0 517.877319 2621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109353 PEPMASS=399.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(2-hydroxyethyl)piperazinyl]-N-[6-(methylsulfonyl)benzothiazol-2-yl]aceta mide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCN(CCO)CC3)sc2c1 INCHI=InChI=1S/C16H22N4O4S2/c1-26(23,24)12-2-3-13-14(10-12)25-16(17-13)18-15(22)11-20-6-4-19(5-7-20)8-9-21/h2-3,10,21H,4-9,11H2,1H3,(H,17,18,22) INCHIAUX=BGKTXLVMUADCRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109353 SCANS=6919 56.04998 9073.0 58.06559 42275.0 66.749557 6051.0 69.219353 6674.0 70.065483 1511544.0 82.065323 13781.0 86.060066 11062.0 92.385399 7422.0 97.076012 46009.0 98.083832 1121749.0 99.091957 9118.0 100.07563 1452720.0 104.296043 6006.0 112.099327 25645.0 113.107224 268841.0 128.094131 172869.0 137.680939 5995.0 141.102264 12833.0 143.117752 12039423.0 157.985458 7087.0 171.112503 1488253.0 214.972443 6762.0 229.009598 134788.0 241.010193 6654.0 269.005035 13153.0 280.086456 6658.0 320.128418 46767.0 330.007141 6532.0 399.114746 16337279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109354 PEPMASS=397.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(2-hydroxyethyl)piperazinyl]-N-[6-(methylsulfonyl)benzothiazol-2-yl]aceta mide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCN(CCO)CC3)sc2c1 INCHI=InChI=1S/C16H22N4O4S2/c1-26(23,24)12-2-3-13-14(10-12)25-16(17-13)18-15(22)11-20-6-4-19(5-7-20)8-9-21/h2-3,10,21H,4-9,11H2,1H3,(H,17,18,22) INCHIAUX=BGKTXLVMUADCRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109354 SCANS=6920 60.552311 3322.0 77.67421 3460.0 79.457207 3046.0 79.95723 3718.0 82.421387 2940.0 89.02243 2962.0 90.93338 3719.0 98.209923 2752.0 104.309982 3708.0 118.683632 3303.0 148.011047 12618.0 164.005081 5546.0 178.992355 6467.0 180.000427 6706.0 189.350494 2976.0 211.119354 3171.0 214.250748 3009.0 225.987793 49602.0 226.995941 1525263.0 238.255692 3086.0 318.119568 3302.0 321.101044 10897.0 350.106567 21718.0 397.101685 4444806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109355 PEPMASS=421.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(2-hydroxyethyl)piperazinyl]-N-[6-(methylsulfonyl)benzothiazol-2-yl]aceta mide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCN(CCO)CC3)sc2c1 INCHI=InChI=1S/C16H22N4O4S2/c1-26(23,24)12-2-3-13-14(10-12)25-16(17-13)18-15(22)11-20-6-4-19(5-7-20)8-9-21/h2-3,10,21H,4-9,11H2,1H3,(H,17,18,22) INCHIAUX=BGKTXLVMUADCRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109355 SCANS=6921 60.546589 3236.0 71.262154 2349.0 73.28315 2483.0 74.532097 2584.0 82.411903 2864.0 92.392853 3238.0 104.303619 3094.0 184.422974 3516.0 351.579681 2416.0 421.096558 938368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109356 PEPMASS=374.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2c(OC)c(OC)cc3c2C(=O)OC3)cc1OC INCHI=InChI=1S/C19H19NO7/c1-23-12-6-5-10(7-13(12)24-2)18(21)20-16-15-11(9-27-19(15)22)8-14(25-3)17(16)26-4/h5-8H,9H2,1-4H3,(H,20,21) INCHIAUX=XNEFJIBAXHRUDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109356 SCANS=6922 57.757271 2767.0 60.533951 3175.0 66.04705 4252.0 68.394867 3407.0 68.997223 5475.0 73.948196 3147.0 77.03907 3140.0 79.018066 5162.0 79.054291 27067.0 81.069633 4028.0 92.025803 3319.0 92.369186 3611.0 93.906631 3317.0 94.041031 13859.0 98.036591 3458.0 107.048561 3847.0 109.02813 18819.0 109.064369 18567.0 111.007187 4710.0 122.036247 28886.0 126.030991 32320.0 141.05426 4259.0 155.070297 33755.0 157.209579 3119.0 163.372574 3324.0 164.505356 4353.0 165.054428 8170917.0 165.605667 4912.0 212.007156 3043.0 374.122406 129956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109357 PEPMASS=396.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2c(OC)c(OC)cc3c2C(=O)OC3)cc1OC INCHI=InChI=1S/C19H19NO7/c1-23-12-6-5-10(7-13(12)24-2)18(21)20-16-15-11(9-27-19(15)22)8-14(25-3)17(16)26-4/h5-8H,9H2,1-4H3,(H,20,21) INCHIAUX=XNEFJIBAXHRUDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109357 SCANS=6923 59.291962 2964.0 66.738876 3357.0 73.948013 3373.0 74.00148 3025.0 75.89521 3092.0 91.641388 2931.0 104.281013 3720.0 111.052208 2912.0 115.060219 2771.0 199.022842 5306.0 208.126419 3837.0 216.02478 4380.0 380.076782 4767.0 381.079803 28215.0 396.104584 5297879.0 400.787018 3410.0 414.113129 6610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109358 PEPMASS=334.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-(4-nitrophenylthio)-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic aci d CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1OC2C3CC(C2Sc2ccc([N+](=O)[O-])cc2)C(C(=O)O)C13 INCHI=InChI=1S/C15H13NO6S/c17-14(18)10-9-5-8-11(10)15(19)22-12(8)13(9)23-7-3-1-6(2-4-7)16(20)21/h1-4,8-13H,5H2,(H,17,18) INCHIAUX=IAZPUYOEEIBQDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109358 SCANS=6924 61.988159 2966.0 71.013519 238876.0 92.391823 3942.0 95.750679 2507.0 106.139511 2565.0 115.003799 654956.0 123.998642 4421.0 129.975571 12365.0 138.02002 5312.0 140.06012 2710.0 153.996948 775967.0 167.004196 3761.0 180.012985 5673.0 212.073364 3267.0 213.938614 2363.0 218.027786 15918.0 246.058868 13421.0 290.049622 66612.0 334.039215 827219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109359 PEPMASS=669.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-(4-nitrophenylthio)-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic aci d CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1OC2C3CC(C2Sc2ccc([N+](=O)[O-])cc2)C(C(=O)O)C13 INCHI=InChI=1S/C15H13NO6S/c17-14(18)10-9-5-8-11(10)15(19)22-12(8)13(9)23-7-3-1-6(2-4-7)16(20)21/h1-4,8-13H,5H2,(H,17,18) INCHIAUX=IAZPUYOEEIBQDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109359 SCANS=6925 63.903049 3046.0 66.752129 3245.0 71.013527 190711.0 74.406914 3632.0 75.084312 3074.0 104.295677 3865.0 115.003777 527642.0 123.998894 3740.0 136.776215 3328.0 138.019592 4661.0 153.996918 669935.0 154.730865 3402.0 158.334885 3816.0 174.956329 17432.0 180.012726 4415.0 198.957169 3724.0 208.244751 15467.0 218.028152 8008.0 219.20079 3625.0 246.058929 23076.0 283.85025 3609.0 290.049622 38440.0 303.245178 5336.0 334.039276 2653137.0 375.188416 3695.0 464.997803 5788.0 612.071533 3441.0 669.088501 39830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109360 PEPMASS=318.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-nitrophenylthio)-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic aci d CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1OC2C3CC(C2Sc2ccc([N+](=O)[O-])cc2)C(C(=O)O)C13 INCHI=InChI=1S/C15H13NO6S/c17-14(18)10-9-5-8-11(10)15(19)22-12(8)13(9)23-7-3-1-6(2-4-7)16(20)21/h1-4,8-13H,5H2,(H,17,18) INCHIAUX=IAZPUYOEEIBQDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109360 SCANS=6926 50.191761 2367.0 59.52087 2487.0 65.039124 3715.0 67.054741 166587.0 79.054626 29897.0 91.054443 52079.0 95.049301 16130.0 96.044296 2636.0 99.007584 9879.0 107.049553 3159.0 110.018867 3326.0 122.00663 5299.0 122.018463 17967.0 123.044113 93756.0 124.039436 11684.0 133.738098 2744.0 135.026367 5622.0 135.044098 21731.0 140.016602 188613.0 168.011581 50771.0 174.050125 12402.0 195.010544 3871.0 197.04483 58680.0 203.039993 2768.0 220.042816 21990.0 224.07991 3044.0 246.05777 2896.0 262.053314 10217.0 272.050415 135720.0 279.276917 2320.0 290.048584 23799.0 300.031128 3047.0 301.04068 15704.0 318.042877 864178.0 331.719147 2610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109361 PEPMASS=339.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-3-indol-3-yl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1 INCHIAUX=AHYFYYVVAXRMKB-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109361 SCANS=6927 51.861809 2242.0 60.59494 2518.0 63.610401 2213.0 63.950039 2204.0 65.038979 2463.0 66.740303 2768.0 70.386238 2642.0 79.266487 2595.0 81.908958 2427.0 82.394127 4286.0 91.054367 494989.0 115.053902 2656.0 117.069809 11105.0 118.648621 3068.0 130.054581 4725.0 130.065125 105872.0 143.074158 3137.0 144.043777 4062.0 144.080475 13166.0 156.07991 3524.0 158.059143 5260.0 158.083511 32198.0 164.49765 2783.0 200.06987 16197.0 206.096024 26925.0 208.112106 34331.0 218.096237 88894.0 220.111923 171663.0 222.127396 66046.0 232.111633 35926.0 236.106766 94771.0 249.138412 160165.0 259.123077 3863.0 260.1073 17821.0 261.086578 3337.0 264.908508 2599.0 277.133423 25775.0 278.117188 1218544.0 293.126373 11244.0 295.143707 254145.0 315.882507 3858.0 321.122467 19665.0 339.13327 74072.0 339.174316 4276.0 339.213013 3148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109362 PEPMASS=337.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-3-indol-3-yl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1 INCHIAUX=AHYFYYVVAXRMKB-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109362 SCANS=6928 58.237621 2004.0 68.686852 2267.0 68.790916 2514.0 72.008774 18351.0 76.839943 2257.0 76.944656 2680.0 82.406738 2601.0 92.385513 3555.0 100.004021 65258.0 104.294456 3247.0 105.253433 2709.0 116.050613 4230.0 130.066483 23474.0 136.216522 2547.0 142.066223 197837.0 154.993408 2558.0 185.072296 16354.0 186.056015 163816.0 199.367035 2687.0 200.881226 10168.0 204.989395 5006.0 210.186005 5229.0 220.983658 5243.0 229.06189 1070158.0 239.420624 2304.0 266.987396 3778.0 268.868439 10223.0 269.957794 2756.0 270.980133 11277.0 292.981934 20927.0 296.477173 2503.0 298.54129 2387.0 316.982849 22194.0 336.975128 32503.0 338.63913 2853.0 352.558258 2490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109363 PEPMASS=361.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-3-indol-3-yl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1 INCHIAUX=AHYFYYVVAXRMKB-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109363 SCANS=6929 66.74984 2836.0 73.960091 4020.0 75.180542 3404.0 79.043823 3111.0 91.05439 51004.0 96.005524 12698.0 104.284081 3353.0 118.658257 3608.0 142.062393 17745.0 175.036362 41833.0 181.073425 540144.0 182.057083 14164.0 186.0522 65602.0 210.052963 27901.0 210.544373 6422.0 244.109833 17045.0 253.057556 6325.0 272.103699 40414.0 300.099396 11562.0 317.125458 195011.0 361.115326 7671049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109364 PEPMASS=675.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-3-indol-3-yl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1 INCHIAUX=AHYFYYVVAXRMKB-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109364 SCANS=6930 65.747627 3642.0 72.008911 75435.0 73.965767 4069.0 74.516724 3674.0 74.529083 3789.0 88.748528 4092.0 92.391861 5527.0 96.972954 3634.0 98.99614 6691.0 100.004059 456107.0 104.304443 4286.0 116.050842 25701.0 130.066086 85931.0 142.066162 812127.0 157.077209 8850.0 184.479446 5081.0 185.072006 73321.0 186.056015 894837.0 208.652023 3590.0 228.815475 9457.0 229.061874 6919013.0 317.66803 4676.0 337.119446 1505897.0 533.557068 4740.0 601.830444 4146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109365 PEPMASS=397.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-prop-2-enylace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H21ClN2O3/c1-4-11-24-21(26)13-18-14(2)25(20-10-9-17(28-3)12-19(18)20)22(27)15-5-7-16(23)8-6-15/h4-10,12H,1,11,13H2,2-3H3,(H,24,26) INCHIAUX=OVTPINAIVKIBDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109365 SCANS=6931 51.02335 26076.0 58.065559 180136.0 68.608162 3118.0 69.477203 3303.0 79.018143 4036.0 81.281883 3740.0 86.999863 34881.0 92.426407 2969.0 100.075508 28839.0 110.99987 13010.0 114.994476 5925.0 128.326508 4130.0 129.010101 12840.0 138.994339 5889722.0 160.075531 6693.0 174.090942 126117.0 202.086121 5647.0 235.098358 13408.0 241.132828 26619.0 243.113129 27554.0 256.696838 3271.0 270.067688 118186.0 277.109528 3955.0 284.080475 3691.0 298.063354 38965.0 312.077637 1006606.0 314.094086 5841.0 337.072845 14525.0 338.083038 4383.0 340.072388 52207.0 355.118744 23730.0 364.095703 5827.0 379.06424 7815.0 379.119873 304714.0 397.130432 2945911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109366 PEPMASS=419.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-prop-2-enylace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H21ClN2O3/c1-4-11-24-21(26)13-18-14(2)25(20-10-9-17(28-3)12-19(18)20)22(27)15-5-7-16(23)8-6-15/h4-10,12H,1,11,13H2,2-3H3,(H,24,26) INCHIAUX=OVTPINAIVKIBDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109366 SCANS=6932 72.008247 2968.0 75.893471 2970.0 91.20401 2862.0 136.283844 3453.0 138.993698 5113.0 151.629379 3164.0 174.73111 2891.0 206.678406 3294.0 240.235886 3622.0 261.282837 3540.0 404.08725 3811.0 419.112122 7532585.0 421.3396 4529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109367 PEPMASS=441.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-prop-2-enylace tamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H21ClN2O3/c1-4-11-24-21(26)13-18-14(2)25(20-10-9-17(28-3)12-19(18)20)22(27)15-5-7-16(23)8-6-15/h4-10,12H,1,11,13H2,2-3H3,(H,24,26) INCHIAUX=OVTPINAIVKIBDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109367 SCANS=6933 50.657619 2437.0 54.718739 1977.0 60.57095 3390.0 66.779518 2571.0 82.445053 2929.0 84.333939 2565.0 85.58329 2836.0 92.43045 3195.0 104.34626 3561.0 112.985443 2804.0 116.020042 2487.0 118.723831 3414.0 154.990326 38813.0 155.001465 2562.0 168.9888 2991.0 174.956177 9588.0 191.059326 14041.0 192.991852 2486.0 223.048538 46672.0 229.94635 2447.0 250.872162 2700.0 257.129486 40560.0 304.915222 18683.0 304.982452 2980.0 316.983795 10215.0 336.989563 9951.0 350.127045 195037.0 354.981232 11194.0 356.993378 3562.0 395.117218 4883.0 400.983276 3108.0 420.975464 10070.0 440.980286 44852.0 441.182007 95313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109368 PEPMASS=431.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-prop-2-enylace tamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H21ClN2O3/c1-4-11-24-21(26)13-18-14(2)25(20-10-9-17(28-3)12-19(18)20)22(27)15-5-7-16(23)8-6-15/h4-10,12H,1,11,13H2,2-3H3,(H,24,26) INCHIAUX=OVTPINAIVKIBDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109368 SCANS=6934 50.08395 2810.0 50.159451 2164.0 61.199612 2394.0 73.997269 2593.0 79.485649 2351.0 80.733078 2406.0 92.433273 3165.0 118.992264 2644.0 137.173096 2742.0 209.076996 4890.0 266.985901 4211.0 278.985565 4895.0 316.982849 3770.0 344.977692 11029.0 366.980042 3749.0 367.948456 2582.0 382.976837 3492.0 390.981567 10804.0 410.977661 19988.0 430.976105 113207.0 431.10498 2642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109369 PEPMASS=340.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]-1H-benzo[d]azolidin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=C2C(O)=Nc3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C19H17NO5/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(21)10-13-12-6-4-5-7-14(12)20-19(13)22/h4-10H,1-3H3,(H,20,22)/b13-10- INCHIAUX=VLARYZURBZCEOD-RAXLEYEMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109369 SCANS=6935 65.75676 2921.0 66.925262 2785.0 68.820419 2868.0 79.054466 3320.0 87.865143 3028.0 104.292549 4125.0 116.049431 210898.0 120.044411 23570.0 124.052277 4361.0 132.044846 4475.0 136.218796 3455.0 139.075424 19057.0 141.018478 4819.0 144.044205 71007.0 148.418808 3598.0 152.046661 18699.0 156.04187 14150.0 157.984207 3642.0 158.059891 18829.0 167.070541 19015.0 171.45665 4061.0 172.039276 4607194.0 172.624588 5460.0 185.080536 3831.0 195.065231 2108503.0 210.093124 4389.0 212.668976 3225.0 236.07016 28052.0 237.077194 13298.0 238.087189 4330.0 243.387436 3109.0 247.062637 13377.0 248.070679 6102.0 250.086121 13349.0 255.089325 6655.0 261.079498 6519.0 264.066071 12943.0 265.073151 69331.0 266.079803 26335.0 267.675964 3683.0 268.098022 6141.0 270.112396 41473.0 275.058472 6073.0 278.082031 15829.0 279.086914 24674.0 280.096497 237945.0 281.102173 3538.0 282.07605 68948.0 283.084473 6444.0 289.075714 4373.0 292.059814 21643.0 294.113403 3807.0 296.091278 27460.0 297.098999 144232.0 298.106934 72129.0 307.084564 27305.0 312.12262 1048935.0 322.107239 96390.0 323.112457 3997.0 340.117737 2054430.0 362.123627 3584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109370 PEPMASS=362.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]-1H-benzo[d]azolidin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=C2C(O)=Nc3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C19H17NO5/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(21)10-13-12-6-4-5-7-14(12)20-19(13)22/h4-10H,1-3H3,(H,20,22)/b13-10- INCHIAUX=VLARYZURBZCEOD-RAXLEYEMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109370 SCANS=6936 53.06348 2305.0 53.147362 2231.0 102.6633 2792.0 118.402443 2437.0 118.663033 2390.0 119.639076 2241.0 157.976715 3239.0 166.071747 2375.0 186.040054 2811.0 232.58252 2435.0 331.1492 3351.0 347.073608 3518.0 362.099487 1775102.0 380.112823 4133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109371 PEPMASS=380.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-bromophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)c2ccccc2Br)cc(OC)c1OC INCHI=InChI=1S/C17H18BrNO4/c1-21-14-8-11(9-15(22-2)16(14)23-3)10-19-17(20)12-6-4-5-7-13(12)18/h4-9H,10H2,1-3H3,(H,19,20) INCHIAUX=CIWPPKOBHCIDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109371 SCANS=6937 75.026718 3006.0 77.397713 2977.0 118.647034 3845.0 123.043877 3508.0 136.051804 18476.0 137.059586 17145.0 138.067535 14313.0 148.051682 78627.0 151.039078 5534.0 166.049515 3355.0 166.062363 144004.0 181.08577 5352088.0 182.943832 144349.0 209.066422 3203.0 211.96991 15008.0 266.670929 3238.0 279.649536 3689.0 307.275146 3208.0 348.022339 14910.0 380.046387 31016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109372 PEPMASS=402.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-bromophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)c2ccccc2Br)cc(OC)c1OC INCHI=InChI=1S/C17H18BrNO4/c1-21-14-8-11(9-15(22-2)16(14)23-3)10-19-17(20)12-6-4-5-7-13(12)18/h4-9H,10H2,1-3H3,(H,19,20) INCHIAUX=CIWPPKOBHCIDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109372 SCANS=6938 52.94455 2901.0 69.107437 3447.0 70.685699 2530.0 77.268349 2724.0 77.989899 2776.0 94.948242 2572.0 104.284607 3862.0 118.648598 3233.0 119.034187 2794.0 181.086197 6497.0 260.880493 2739.0 362.145142 2989.0 402.030579 3583120.0 420.040558 57885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109373 PEPMASS=310.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-benzo[d]azolidin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=C2C(O)=Nc3ccccc32)cc1OC INCHI=InChI=1S/C18H15NO4/c1-22-16-8-7-11(9-17(16)23-2)15(20)10-13-12-5-3-4-6-14(12)19-18(13)21/h3-10H,1-2H3,(H,19,21)/b13-10- INCHIAUX=SVEZBECVWLMTGK-RAXLEYEMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109373 SCANS=6939 54.388439 2634.0 57.776939 3325.0 61.987598 3150.0 66.747543 3752.0 67.054619 15872.0 72.126427 2904.0 73.797287 2634.0 75.940163 3166.0 77.90683 2997.0 81.070282 15836.0 89.038971 3882.0 92.385529 3096.0 93.07003 3286.0 116.049591 217099.0 144.04451 79723.0 165.054901 208946.0 172.039474 6125857.0 248.070419 4983.0 249.078293 18452.0 250.086487 4979.0 263.907227 3042.0 267.088257 2901.0 268.096863 287594.0 277.074432 28824.0 282.112549 52205.0 285.301605 3226.0 286.926605 22223.0 292.096832 158002.0 292.226807 32696.0 310.107391 1452442.0 310.237732 268822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109374 PEPMASS=332.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-benzo[d]azolidin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=C2C(O)=Nc3ccccc32)cc1OC INCHI=InChI=1S/C18H15NO4/c1-22-16-8-7-11(9-17(16)23-2)15(20)10-13-12-5-3-4-6-14(12)19-18(13)21/h3-10H,1-2H3,(H,19,21)/b13-10- INCHIAUX=SVEZBECVWLMTGK-RAXLEYEMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109374 SCANS=6940 55.96981 2972.0 58.502449 2096.0 65.07856 2357.0 67.682823 2308.0 82.528427 2498.0 92.377113 3686.0 104.282043 2310.0 122.27845 2358.0 125.66243 2714.0 128.629807 2411.0 185.39389 2589.0 208.900864 2817.0 209.238297 4117.0 209.257019 4482.0 209.371979 2534.0 332.089355 1846502.0 350.10022 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109375 PEPMASS=387.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)[2-(2,5-dimethylindol-3-yl)ethyl]am ine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1 INCHI=InChI=1S/C20H22N2O4S/c1-13-3-5-18-17(11-13)16(14(2)22-18)7-8-21-27(23,24)15-4-6-19-20(12-15)26-10-9-25-19/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=YLPJGUIDEISKHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109375 SCANS=6941 51.86533 3664.0 66.747421 3563.0 131.085388 16622.0 135.914978 2711.0 156.080917 7256.0 157.088531 151480.0 158.0961 62977.0 159.10025 54020.0 160.111374 5994.0 172.111893 7023665.0 224.543198 3337.0 255.170624 3899.0 387.136597 875421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109376 PEPMASS=409.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)[2-(2,5-dimethylindol-3-yl)ethyl]am ine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1 INCHI=InChI=1S/C20H22N2O4S/c1-13-3-5-18-17(11-13)16(14(2)22-18)7-8-21-27(23,24)15-4-6-19-20(12-15)26-10-9-25-19/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=YLPJGUIDEISKHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109376 SCANS=6942 78.577202 2742.0 80.846786 3153.0 82.495789 3667.0 92.381317 4241.0 110.871483 3145.0 172.112061 42667.0 185.402969 4842.0 199.044983 3624.0 212.330887 3595.0 238.015152 37920.0 306.832031 3216.0 377.074738 3620.0 409.118896 9538123.0 418.226074 3623.0 434.888 3237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109377 PEPMASS=431.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)[2-(2,5-dimethylindol-3-yl)ethyl]am ine CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1 INCHI=InChI=1S/C20H22N2O4S/c1-13-3-5-18-17(11-13)16(14(2)22-18)7-8-21-27(23,24)15-4-6-19-20(12-15)26-10-9-25-19/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=YLPJGUIDEISKHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109377 SCANS=6943 50.0616 2385.0 62.99958 2149.0 68.630043 2621.0 70.578346 2280.0 80.640808 2851.0 92.402847 3314.0 112.946503 2424.0 122.024902 4612.0 174.955719 3230.0 209.026108 5688.0 214.018036 349671.0 256.64624 2611.0 313.109344 2575.0 385.123108 450052.0 390.988007 3677.0 410.976929 2949.0 430.979553 23423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109378 PEPMASS=385.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)[2-(2,5-dimethylindol-3-yl)ethyl]am ine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1 INCHI=InChI=1S/C20H22N2O4S/c1-13-3-5-18-17(11-13)16(14(2)22-18)7-8-21-27(23,24)15-4-6-19-20(12-15)26-10-9-25-19/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=YLPJGUIDEISKHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109378 SCANS=6944 52.147411 2926.0 63.691971 3002.0 73.256111 3258.0 78.96862 4119.0 78.973473 11679.0 80.964996 3094.0 112.985641 162992.0 120.045509 3772.0 122.024773 329384.0 135.26738 3134.0 136.347839 3256.0 137.422821 3054.0 143.75885 3247.0 180.973038 29298.0 184.007263 28638.0 185.986984 80685.0 199.007324 25635.0 214.018204 7066520.0 242.981857 3700.0 248.96077 52942.0 254.986069 4136.0 278.988098 4588.0 297.167694 3182.0 316.946259 5363.0 344.979065 14118.0 364.984894 16542.0 385.123108 3257478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109379 PEPMASS=410.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyr ano[3,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl INCHI=InChI=1S/C19H17ClFNO6/c1-8(2)26-19(25)15-14(13-10(20)4-3-5-11(13)21)17-16(28-18(15)22)12(24)6-9(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=IAADFZLZWMXVCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109379 SCANS=6945 67.01432 4704.0 67.018257 100233.0 71.764076 4198.0 95.255882 3511.0 112.325737 3298.0 113.022957 6118.0 118.904343 3431.0 124.015129 19959.0 125.022949 8571.0 130.011078 3986.0 143.033386 3816.0 156.984924 14610.0 165.817749 3522.0 167.00563 22990.0 182.016617 18715.0 192.001358 8209.0 194.017059 7722.0 208.552216 16172.0 219.043274 8976.0 220.022186 6136.0 231.044983 19838.0 238.014481 21160.0 238.034302 53583.0 239.026749 14822.0 247.039841 3096937.0 248.047943 298350.0 248.077408 6427.0 249.055038 124080.0 251.027649 4836.0 256.004028 21183.0 265.006042 8165.0 270.05481 28576.0 274.014618 9124.0 276.022095 19037.0 278.03772 60713.0 279.021271 106952.0 283.016449 368269.0 284.024292 238474.0 286.050842 274161.0 294.033325 6849.0 304.01651 64047.0 306.032196 151365.0 307.014099 5767.0 314.045319 285008.0 315.05246 25885.0 320.010986 102202.0 321.01944 139425.0 321.061676 4957.0 322.028748 42085.0 323.009796 162201.0 324.042786 486783.0 332.012634 51488.0 332.052917 6400.0 348.96228 4980.0 349.014252 562441.0 350.022125 3758309.0 351.006042 39936.0 365.060455 34358.0 366.968567 4279.0 367.02478 544137.0 368.032532 726341.0 393.050781 5899.0 410.07962 7922351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109380 PEPMASS=432.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyr ano[3,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl INCHI=InChI=1S/C19H17ClFNO6/c1-8(2)26-19(25)15-14(13-10(20)4-3-5-11(13)21)17-16(28-18(15)22)12(24)6-9(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=IAADFZLZWMXVCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109380 SCANS=6946 50.549801 2818.0 50.990429 2842.0 71.004593 2527.0 82.385307 4724.0 92.360626 2994.0 136.187927 3129.0 215.341629 3130.0 246.791626 3024.0 259.770416 2954.0 304.998566 36914.0 372.004028 644412.0 390.014526 57123.0 409.070709 6150.0 427.079956 13460.0 431.045624 3884.0 432.061493 2917893.0 450.071716 117019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109381 PEPMASS=230.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HVHVSXVMYPKOKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109381 SCANS=6947 70.029404 3572.0 72.045212 18994.0 82.029533 36659.0 98.024696 470906.0 98.141937 2548.0 99.008781 59390.0 111.032211 17982.0 112.076447 11011.0 113.060173 4113.0 115.920197 3841.0 122.928207 2850.0 130.08725 3067135.0 140.071564 101639.0 140.107864 16902.0 142.123764 60120.0 166.087234 10335.0 168.102814 363585.0 181.897247 31244.0 184.876205 4777.0 186.113022 5723.0 202.88649 4369.0 212.09288 1938106.0 230.103363 116346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109382 PEPMASS=232.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HVHVSXVMYPKOKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109382 SCANS=6948 54.742771 2869.0 55.018471 25481.0 64.079536 2742.0 66.66301 3053.0 69.070396 226746.0 72.045013 13192.0 73.028877 129737.0 73.065277 4708.0 73.969017 3288.0 79.518829 2800.0 82.412453 3039.0 82.417267 3136.0 84.044777 6643.0 86.096802 3844544.0 89.496277 3086.0 92.394096 4080.0 95.476067 3569.0 97.065132 12671.0 100.039513 722353.0 101.023514 1122379.0 107.596817 2803.0 108.939713 2525.0 110.33902 3107.0 112.039391 48210.0 115.075523 30192.0 119.034103 7181.0 126.055283 5128.0 132.102112 1154762.0 144.438705 2711.0 168.102112 1331657.0 174.128082 3588.0 186.112656 1317778.0 196.09549 9874.0 208.955627 4869.0 209.005936 3268.0 213.502457 4493.0 213.96846 5118.0 214.107544 1054555.0 220.409149 3306.0 232.118088 180289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109383 PEPMASS=254.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HVHVSXVMYPKOKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109383 SCANS=6949 79.153763 2529.0 83.450348 2939.0 86.096649 4966.0 104.300957 3357.0 108.078629 22303.0 123.0056 45458.0 141.015991 780829.0 154.084 427838.0 155.974396 11156.0 183.96553 2848.0 197.066116 3071.0 236.089096 14983.0 253.05452 5099.0 254.09996 6267217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109384 PEPMASS=461.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HVHVSXVMYPKOKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109384 SCANS=6950 57.554039 2706.0 59.766689 2850.0 64.065132 2935.0 72.653061 3158.0 74.837318 2760.0 77.085533 2762.0 82.029694 6238.0 92.403267 3675.0 98.024788 151822.0 98.08873 3032.0 99.008629 12425.0 118.050133 2918.0 130.087418 963138.0 136.786072 3511.0 140.071609 26352.0 140.108231 3806.0 142.123642 6627.0 168.103241 115426.0 208.434738 16221.0 212.093231 1084347.0 227.645248 3060.0 230.10376 1950112.0 253.825607 3065.0 424.701782 3155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109385 PEPMASS=588.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-phenylcarbamoyl)pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO4/c1-24(40)43-30-15-16-36(6)29(33(30,2)3)14-17-38(8)31(36)28(41)22-26-27-23-35(5,32(42)39-25-12-10-9-11-13-25)19-18-34(27,4)20-21-37(26,38)7/h9-13,22,27,29-31H,14-21,23H2,1-8H3,(H,39,42) INCHIAUX=HLIGTICNBKYEOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109385 SCANS=6951 55.054699 8148.0 57.070301 9923.0 65.038872 4158.0 67.054703 43655.0 67.05806 5375.0 69.03363 4369.0 69.070297 51950.0 79.054466 21710.0 80.62381 4005.0 81.064949 9555.0 81.070152 233009.0 83.049477 82354.0 83.085709 44018.0 85.065002 4425.0 85.101181 4231.0 91.054176 26498.0 93.069977 112079.0 94.065109 29180.0 95.049042 26205.0 95.085648 440707.0 97.064682 35882.0 97.101227 36209.0 105.069839 150822.0 107.049332 6232.0 107.08551 253716.0 109.064827 31731.0 109.101227 197494.0 111.080261 26604.0 111.116707 6184.0 117.070007 5945.0 119.085533 431189.0 120.044327 36331.0 121.064774 20211.0 121.101212 335088.0 123.080482 40052.0 123.116737 143332.0 125.095734 6975.0 131.085022 31421.0 133.101212 276041.0 135.080292 56934.0 135.116776 362472.0 136.075226 5477.0 137.095901 17089.0 137.132431 88645.0 139.11171 27054.0 143.085419 19066.0 145.101212 60758.0 149.096039 162367.0 149.13237 96068.0 151.111115 7716.0 157.101196 57824.0 159.116837 90226.0 161.096542 72886.0 161.132431 172872.0 162.091034 6300.0 163.111252 29429.0 163.148209 43380.0 171.116547 58882.0 173.096573 5365.0 173.132492 213977.0 175.112106 74037.0 175.148102 672846.0 176.152969 4434.0 177.127747 18584.0 177.147446 7141.0 177.163849 158120.0 183.116974 18698.0 185.132462 32517.0 187.113159 13444.0 187.129837 6919.0 187.14769 71463.0 189.126648 44255.0 189.163666 1483746.0 189.861008 4441.0 191.143677 23351.0 191.179306 209778.0 197.132736 34700.0 199.147888 175639.0 201.127075 25411.0 201.163925 73181.0 202.12265 8055.0 203.143295 23215.0 203.179199 18522.0 207.174103 10160.0 209.132492 5183.0 211.146896 35573.0 213.163773 51636.0 215.143539 80039.0 215.179169 56403.0 216.138336 34723.0 217.158585 748152.0 219.174133 32597.0 223.149643 6769.0 225.163895 18796.0 227.179779 55342.0 228.138641 4916.0 229.159073 24026.0 229.195404 23436.0 230.15358 6794.0 231.17421 21709.0 233.189301 10161.0 235.169846 32732.0 239.179413 23211.0 241.16156 5775.0 241.194656 29598.0 243.174423 7643.0 243.210236 29871.0 244.169952 22789.0 245.154755 5889.0 245.189941 50887.0 249.186768 6390.0 253.19487 82234.0 255.210312 23355.0 256.169556 17975.0 257.189484 34166.0 259.2052 17574.0 265.195374 7227.0 267.210602 39760.0 269.190277 7663.0 269.222382 5332.0 271.205231 185283.0 273.221161 7095.0 277.179413 157304.0 281.190765 6236.0 281.224335 5635.0 283.206268 22458.0 285.221497 32322.0 293.22699 5116.0 296.19989 10754.0 299.199951 7652.0 307.242584 8054.0 310.215973 345819.0 312.231598 43734.0 313.25589 5705.0 319.241455 6897.0 320.202087 8937.0 328.227661 38689.0 333.253479 12130.0 338.212372 30332.0 345.243103 5931.0 351.270721 6282.0 352.227997 6093.0 389.319855 132279.0 392.257355 45336.0 404.258179 6112.0 407.330048 223043.0 407.388824 9235.0 449.341461 19287.0 461.271759 4822.0 467.351562 609495.0 510.372131 35283.0 528.381836 98571.0 584.734009 5842.0 588.40448 12426032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109386 PEPMASS=1175.8 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-phenylcarbamoyl)pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO4/c1-24(40)43-30-15-16-36(6)29(33(30,2)3)14-17-38(8)31(36)28(41)22-26-27-23-35(5,32(42)39-25-12-10-9-11-13-25)19-18-34(27,4)20-21-37(26,38)7/h9-13,22,27,29-31H,14-21,23H2,1-8H3,(H,39,42) INCHIAUX=HLIGTICNBKYEOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109386 SCANS=6952 81.070152 829289.0 83.044937 12195.0 83.049522 227834.0 83.0858 152796.0 85.064278 11122.0 90.368233 11845.0 91.054321 162646.0 93.063393 16704.0 93.069931 396016.0 94.065224 84670.0 95.04921 126483.0 95.085609 1761250.0 97.064827 150510.0 97.101318 141354.0 103.053978 15686.0 105.069817 623309.0 107.048843 28533.0 107.085426 907199.0 109.064857 121922.0 109.101097 791708.0 111.080238 91591.0 111.116737 30042.0 117.070328 22888.0 119.085426 1902135.0 120.044403 102952.0 121.06485 86846.0 121.101089 1236052.0 123.080353 162845.0 123.116676 549571.0 125.096039 49157.0 131.085175 131703.0 133.064346 19030.0 133.101028 1298788.0 135.080307 194873.0 135.116669 1356783.0 137.095779 80980.0 137.13237 318337.0 139.111465 129276.0 143.085281 74092.0 145.101089 303028.0 146.108887 16648.0 149.095963 490177.0 149.13237 395430.0 151.111526 51227.0 151.147827 26283.0 153.127518 14901.0 157.100922 258116.0 158.109909 14046.0 159.081177 14988.0 159.116608 467769.0 161.095901 419639.0 161.132263 759369.0 162.090378 15443.0 163.111282 116018.0 163.147766 227798.0 165.127594 27360.0 165.164291 18423.0 169.100708 29740.0 171.116699 224762.0 173.096436 26457.0 173.132278 902840.0 175.112213 282632.0 175.14798 3755915.0 177.127136 21970.0 177.163528 906517.0 179.142578 15451.0 183.116364 53158.0 185.131424 90585.0 187.110947 13835.0 187.147842 309398.0 189.163559 8766013.0 191.143585 89435.0 191.179153 1192971.0 193.15979 12880.0 197.131882 118242.0 199.147873 940433.0 200.105164 16262.0 201.127258 76237.0 201.16362 445923.0 201.827759 20384.0 201.845123 13579.0 202.122803 56726.0 203.142929 110212.0 203.17836 128515.0 207.174347 84376.0 209.132004 22638.0 211.147995 102073.0 213.163422 247445.0 215.143143 332281.0 215.17923 295531.0 216.137848 181910.0 217.158508 4485127.0 219.174103 212992.0 223.149185 25353.0 225.1633 78326.0 227.142761 16240.0 227.178711 252370.0 228.138245 48779.0 229.158371 83569.0 229.194855 104993.0 230.153687 27896.0 231.17334 215245.0 233.190247 52487.0 235.168808 240581.0 239.179337 78949.0 241.19397 148978.0 242.155106 24981.0 243.173798 61678.0 243.211044 115185.0 244.168091 108353.0 245.152771 28356.0 245.189728 287213.0 251.179214 47903.0 253.194809 381523.0 255.177734 24190.0 255.210617 130312.0 256.169067 81631.0 257.189758 189261.0 257.219788 21206.0 259.205994 100322.0 263.16507 63125.0 265.195099 79226.0 267.210693 241267.0 269.191223 59826.0 269.226227 76958.0 271.205078 1039372.0 273.222595 54385.0 277.17923 966082.0 279.210236 55410.0 281.226013 63953.0 282.18692 29066.0 283.205322 98518.0 283.239624 24870.0 284.200989 27029.0 285.220795 205793.0 293.223175 84013.0 295.239319 23425.0 296.199371 113766.0 297.221741 49284.0 299.200409 21357.0 299.237701 27938.0 305.224548 53732.0 307.24234 55545.0 309.221466 17408.0 310.21579 2295186.0 311.236603 75765.0 312.232025 287767.0 313.254089 45289.0 319.242157 67051.0 320.201355 51481.0 323.236267 27731.0 325.253326 16887.0 327.266418 25346.0 328.228729 61914.0 333.257568 69870.0 336.192169 28089.0 337.253845 17549.0 338.211792 105718.0 339.266327 18193.0 345.242737 45190.0 346.264709 18372.0 347.270966 25276.0 352.226868 58079.0 362.247681 20145.0 374.2453 30050.0 378.243073 24931.0 389.319458 831639.0 390.282043 23402.0 392.256744 381412.0 404.258392 70621.0 407.330078 1442119.0 413.308319 15698.0 417.31427 24040.0 425.338867 45047.0 435.326233 21088.0 449.340912 251893.0 467.351349 3080480.0 510.372223 142311.0 528.38269 1741500.0 529.398987 16713.0 570.388245 16557.0 584.722534 79186.0 588.404175 69064768.0 589.401672 193917.0 592.120789 73506.0 610.396973 21522.0 629.432556 198908.0 633.461121 47181.0 1115.779663 164770.0 1165.404663 17221.0 1175.801025 23626934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109387 PEPMASS=632.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-phenylcarbamoyl)pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO4/c1-24(40)43-30-15-16-36(6)29(33(30,2)3)14-17-38(8)31(36)28(41)22-26-27-23-35(5,32(42)39-25-12-10-9-11-13-25)19-18-34(27,4)20-21-37(26,38)7/h9-13,22,27,29-31H,14-21,23H2,1-8H3,(H,39,42) INCHIAUX=HLIGTICNBKYEOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109387 SCANS=6953 92.05043 5896.0 92.386238 3084.0 115.920677 4348.0 136.217133 3593.0 169.066162 3250.0 275.594299 3533.0 430.151611 3462.0 451.321472 4484.0 526.369385 29795.0 570.369019 3548.0 586.39093 3590897.0 612.973267 5407.0 631.983093 18345.0 632.396301 139376.0 632.980164 83908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109388 PEPMASS=586.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-phenylcarbamoyl)pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO4/c1-24(40)43-30-15-16-36(6)29(33(30,2)3)14-17-38(8)31(36)28(41)22-26-27-23-35(5,32(42)39-25-12-10-9-11-13-25)19-18-34(27,4)20-21-37(26,38)7/h9-13,22,27,29-31H,14-21,23H2,1-8H3,(H,39,42) INCHIAUX=HLIGTICNBKYEOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109388 SCANS=6954 53.746841 3176.0 54.344341 3432.0 59.013409 53364.0 64.306953 3301.0 66.746643 4962.0 71.017677 3705.0 82.40271 3850.0 92.050484 343362.0 92.381912 4143.0 104.290024 3361.0 123.8965 3726.0 174.09259 35099.0 184.457626 3343.0 206.898666 4613.0 230.348251 3824.0 234.278625 3402.0 243.290527 4036.0 246.891098 4423.0 281.293701 3735.0 317.554016 3804.0 391.301636 14083.0 451.321411 91599.0 453.751556 4206.0 465.342133 38474.0 526.368958 320784.0 570.364197 5049.0 586.391296 8339777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109389 PEPMASS=389.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-(3-cyano-4,6-diphenyl-2-pyridylthio)propanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C)Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N INCHI=InChI=1S/C23H20N2O2S/c1-3-27-23(26)16(2)28-22-20(15-24)19(17-10-6-4-7-11-17)14-21(25-22)18-12-8-5-9-13-18/h4-14,16H,3H2,1-2H3 INCHIAUX=UYKHSYATOFJBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109389 SCANS=6955 53.234341 2773.0 56.527889 3275.0 60.922218 3036.0 63.748569 2721.0 73.954826 2889.0 92.197884 2821.0 121.712959 2742.0 136.213898 3142.0 165.627228 3044.0 184.889359 3546.0 194.183685 2855.0 207.876541 2736.0 210.97699 6115.0 212.486404 2764.0 248.245483 3006.0 255.091644 12931.0 257.106689 41670.0 274.067169 4123.0 281.112823 12455.0 287.06488 3303.0 288.079681 7172.0 289.079712 41653.0 290.4646 3251.0 300.070953 6917.0 314.087646 5242.0 315.094208 2289219.0 317.112946 3719.0 343.089142 671678.0 361.098724 5401.0 389.130859 2425788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109390 PEPMASS=411.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-(3-cyano-4,6-diphenyl-2-pyridylthio)propanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C)Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N INCHI=InChI=1S/C23H20N2O2S/c1-3-27-23(26)16(2)28-22-20(15-24)19(17-10-6-4-7-11-17)14-21(25-22)18-12-8-5-9-13-18/h4-14,16H,3H2,1-2H3 INCHIAUX=UYKHSYATOFJBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109390 SCANS=6956 54.379509 2271.0 58.382969 2567.0 74.228928 2325.0 102.185959 2788.0 172.223572 2489.0 210.582443 3041.0 272.838104 2977.0 281.116852 22182.0 281.147217 2775.0 304.897064 2751.0 311.062897 4336.0 411.11261 3065845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109391 PEPMASS=374.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H15N5O4S/c1-21-13-12(14(23)18-8-17-13)20-16(21)26-7-11(22)19-10-6-4-3-5-9(10)15(24)25-2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=ILCNEOMCPLRRAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109391 SCANS=6957 52.872108 2765.0 68.667572 3006.0 77.722481 2734.0 92.983887 4250.0 104.289146 3846.0 120.044373 3326.0 120.080551 5948.0 125.435204 2991.0 132.044754 4388.0 132.826202 2896.0 146.023758 13695.0 151.061508 99776.0 162.054871 53948.0 162.980804 3098.0 163.061401 101445.0 168.502686 3010.0 181.017715 174863.0 182.025467 66581.0 185.093414 2926.0 192.011307 19393.0 192.065613 12456.0 195.033463 822463.0 213.04422 6716.0 223.02829 6432259.0 236.059891 3766.0 309.08728 21354.0 324.054474 66472.0 342.065094 483581.0 356.07901 3994.0 374.091003 555835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109392 PEPMASS=372.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H15N5O4S/c1-21-13-12(14(23)18-8-17-13)20-16(21)26-7-11(22)19-10-6-4-3-5-9(10)15(24)25-2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=ILCNEOMCPLRRAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109392 SCANS=6958 52.626591 2514.0 60.300739 2411.0 73.967644 3202.0 90.98584 575230.0 92.050423 120925.0 104.303833 2458.0 118.675957 2965.0 136.04039 1321124.0 149.006882 27671.0 149.046875 173359.0 163.062866 13637.0 164.017319 4868.0 164.057938 56723.0 176.035355 3442.0 179.057343 4172.0 180.011185 389163.0 181.019089 94820.0 182.390717 2826.0 190.036789 38358.0 192.012161 5109.0 193.019333 13247.0 194.027634 4223.0 195.034698 475698.0 207.033539 3022.0 208.006882 4002.0 209.049927 11577.0 221.014984 29853.0 222.023651 15653.0 235.029724 20870.0 235.926376 29200.0 250.406357 3012.0 254.105042 3508.0 266.06778 20938.0 298.094849 30224.0 340.051392 21537.0 347.819275 3178.0 372.077484 667166.0 375.984009 3033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109393 PEPMASS=396.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H15N5O4S/c1-21-13-12(14(23)18-8-17-13)20-16(21)26-7-11(22)19-10-6-4-3-5-9(10)15(24)25-2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=ILCNEOMCPLRRAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109393 SCANS=6959 51.02747 2655.0 85.12912 2807.0 91.159729 3732.0 92.37793 3290.0 104.283157 4925.0 125.183762 3320.0 136.208496 3232.0 156.041656 17641.0 157.965088 3845.0 166.203339 3320.0 173.043411 39605.0 186.052673 3951.0 204.007553 471793.0 213.037689 5897.0 214.046387 4308.0 217.014984 13511.0 220.632965 4565.0 245.010178 113777.0 246.019638 47344.0 257.854401 3608.0 304.07782 4370.0 364.006042 3287.0 364.046967 246549.0 396.073242 8231089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109394 PEPMASS=745.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H15N5O4S/c1-21-13-12(14(23)18-8-17-13)20-16(21)26-7-11(22)19-10-6-4-3-5-9(10)15(24)25-2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=ILCNEOMCPLRRAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109394 SCANS=6960 70.197968 2972.0 75.305611 2742.0 85.599792 3932.0 90.985603 31535.0 92.050491 5616.0 104.309433 3434.0 119.64827 3410.0 123.21714 3029.0 136.040344 60040.0 149.04715 7781.0 175.445206 3985.0 180.011581 21758.0 181.019531 4547.0 195.035233 18694.0 208.35939 12554.0 311.192719 3170.0 330.276764 3404.0 372.077576 173780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109395 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(15S,17S,2R,14R)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo [8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=HDEDWNHZBWFQCB-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109395 SCANS=6961 61.028831 4542.0 67.054604 8542.0 79.05439 15644.0 81.070068 31228.0 83.049332 34915.0 91.04834 5433.0 91.054337 97413.0 93.07003 46906.0 95.085564 43604.0 97.064827 120902.0 99.04409 5184.0 105.069893 40476.0 107.085442 41574.0 109.039421 20650.0 109.064758 52243.0 109.100998 7582.0 111.08033 15914.0 117.06987 16729.0 118.709908 3117.0 119.085533 56753.0 119.273399 3363.0 119.657356 3320.0 121.064728 1190916.0 121.101051 22059.0 123.080353 121459.0 129.069427 26178.0 131.085388 52661.0 133.064163 13966.0 133.100998 38694.0 135.080185 81950.0 135.116379 21108.0 137.095398 27183.0 141.069687 48108.0 143.085358 107202.0 145.06456 7739.0 145.100998 103641.0 146.109589 4531.0 147.080383 54714.0 147.116623 141854.0 149.095917 27188.0 149.132309 29851.0 150.065704 4562.0 151.0755 6657.0 151.111374 4146.0 155.085312 55693.0 157.064392 3802.0 157.101028 86821.0 159.080093 41651.0 159.116608 60609.0 161.095963 50096.0 161.132065 24751.0 163.111374 64177.0 165.089813 3902.0 167.084976 37353.0 169.100937 81306.0 171.080017 49202.0 171.116898 39743.0 172.124527 6526.0 173.095566 87258.0 173.132462 32504.0 175.111526 48112.0 177.127213 12307.0 179.085754 6104.0 181.101334 33788.0 183.116867 50454.0 185.095947 50557.0 185.113724 3821.0 185.116974 3849.0 185.132217 44767.0 187.111572 76756.0 187.147812 7645.0 189.126968 27303.0 193.101089 25739.0 193.120483 6079.0 195.116425 34968.0 197.096054 21671.0 197.13208 28922.0 199.087158 6357.0 199.111343 23531.0 199.147644 16258.0 201.127228 25848.0 203.106384 5097.0 205.102524 5186.0 205.12265 15396.0 207.116623 48461.0 207.138016 20615.0 209.132248 113988.0 210.141037 3871.0 211.111435 13108.0 211.148514 31662.0 213.127365 31741.0 215.143188 20395.0 219.116501 6642.0 221.132874 27200.0 223.11055 17172.0 223.147919 27109.0 225.126785 51708.0 225.163773 19528.0 227.141678 30362.0 231.137939 21450.0 233.131958 14366.0 235.148514 15318.0 236.153381 4578.0 237.127136 15764.0 237.162216 5762.0 239.142853 55223.0 239.179382 12109.0 241.158112 19758.0 243.137436 13349.0 243.17392 13973.0 245.154999 4469.0 247.148682 28436.0 248.121719 3891.0 249.131668 11285.0 249.16304 101757.0 250.12645 3150.0 250.1707 4661.0 251.142822 71185.0 251.178864 54904.0 253.157913 55689.0 253.72467 3868.0 261.163513 17788.0 262.122253 42134.0 263.14328 14212.0 263.179504 21024.0 265.158081 32609.0 266.167725 3613.0 267.173737 292237.0 268.181824 119836.0 269.15448 23103.0 269.189209 222237.0 269.222473 4452.0 273.16333 22622.0 279.174225 113409.0 280.132721 4573.0 281.153748 27184.0 281.190063 71444.0 283.16803 4861.0 285.184326 18579.0 286.192749 5423.0 287.200012 77277.0 291.173981 111594.0 294.162537 4892.0 296.126068 37908.0 297.184296 275804.0 299.164612 11740.0 299.199005 6447.0 309.142517 6473.0 309.184204 311676.0 315.194397 36325.0 327.194946 544371.0 329.211121 16341.0 345.205505 596743.0 387.176788 120524.0 387.232574 4820.0 405.22702 3245790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109396 PEPMASS=449.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(15S,17S,2R,14R)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo [8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-yl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=HDEDWNHZBWFQCB-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109396 SCANS=6962 57.29126 2289.0 57.913712 2343.0 59.013481 25420.0 73.097183 2809.0 81.2379 2970.0 92.430641 2694.0 101.970261 2406.0 104.349243 2604.0 105.019257 2787.0 137.060883 3396.0 160.041214 2628.0 312.123535 11686.0 343.191223 57753.0 389.198242 16833.0 403.218628 25746.0 449.218323 284106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109397 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(15S,17S,2R,14R)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo [8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-yl acetate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=HDEDWNHZBWFQCB-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109397 SCANS=6963 63.029079 2469.0 80.403389 2497.0 89.181686 2279.0 101.723122 2615.0 108.59597 2348.0 136.281769 3433.0 158.05603 2707.0 203.531906 2929.0 212.88797 4320.0 438.987915 3860.0 439.189392 151725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109398 PEPMASS=449.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}sulfonyl)pyrrolidin-2-yl acet ate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2S(=O)(=O)N2CCCC2OC(C)=O)c1 INCHI=InChI=1S/C21H24N2O7S/c1-14(24)30-20-9-6-10-23(20)31(26,27)19-8-5-4-7-18(19)22-21(25)15-11-16(28-2)13-17(12-15)29-3/h4-5,7-8,11-13,20H,6,9-10H2,1-3H3,(H,22,25) INCHIAUX=XQUDPNNCEUPWIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109398 SCANS=6964 70.065536 712486.0 92.383614 3739.0 104.292442 3429.0 109.065407 5410.0 122.036163 34610.0 125.059769 8017.0 130.086319 4395580.0 130.474457 3810.0 137.059509 4190.0 138.067429 74108.0 155.070175 203780.0 165.054657 1996259.0 181.049774 4410.0 241.074081 7218.0 255.972549 4241.0 256.096436 25018.0 305.034912 3688.0 320.05835 2495956.0 344.063934 3656.0 449.085144 5380.0 449.140167 56125.0 449.289276 3886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109399 PEPMASS=471.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}sulfonyl)pyrrolidin-2-yl acet ate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2S(=O)(=O)N2CCCC2OC(C)=O)c1 INCHI=InChI=1S/C21H24N2O7S/c1-14(24)30-20-9-6-10-23(20)31(26,27)19-8-5-4-7-18(19)22-21(25)15-11-16(28-2)13-17(12-15)29-3/h4-5,7-8,11-13,20H,6,9-10H2,1-3H3,(H,22,25) INCHIAUX=XQUDPNNCEUPWIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109399 SCANS=6965 55.526619 3233.0 58.720081 3809.0 65.025291 3336.0 66.745689 3426.0 76.311218 2985.0 125.26358 3074.0 135.05127 3622.0 152.068497 7102.0 157.974045 3754.0 189.529984 3596.0 220.642517 3341.0 278.07962 5274.0 342.039917 8608.0 456.095276 7372.0 468.492889 11627.0 471.119568 10418651.0 473.765198 12856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109400 PEPMASS=447.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-({2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}sulfonyl)pyrrolidin-2-yl acet ate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2S(=O)(=O)N2CCCC2OC(C)=O)c1 INCHI=InChI=1S/C21H24N2O7S/c1-14(24)30-20-9-6-10-23(20)31(26,27)19-8-5-4-7-18(19)22-21(25)15-11-16(28-2)13-17(12-15)29-3/h4-5,7-8,11-13,20H,6,9-10H2,1-3H3,(H,22,25) INCHIAUX=XQUDPNNCEUPWIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109400 SCANS=6966 68.995461 3823.0 73.96579 2686.0 80.448036 2729.0 90.5233 2164.0 92.393494 3648.0 112.985527 30830.0 117.134468 2763.0 118.992737 4577.0 131.288345 2541.0 146.961609 12209.0 174.163467 2540.0 174.955948 126586.0 241.074173 5260.0 242.943192 93249.0 242.986694 5616.0 256.097931 146622.0 310.861542 2706.0 310.931122 50987.0 316.98349 3698.0 320.05954 183948.0 320.975037 2921.0 340.826111 2541.0 342.977356 2794.0 378.918854 11779.0 406.974182 13828.0 424.986969 2647.0 426.977356 5814.0 446.974426 42077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109401 PEPMASS=397.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-cyclopropylace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C22H21ClN2O3/c1-13-18(12-21(26)24-16-7-8-16)19-11-17(28-2)9-10-20(19)25(13)22(27)14-3-5-15(23)6-4-14/h3-6,9-11,16H,7-8,12H2,1-2H3,(H,24,26) INCHIAUX=PHXOAJMVLUFUDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109401 SCANS=6967 50.015591 7507.0 51.023449 24145.0 53.002449 3764.0 54.142799 3544.0 58.065521 1014323.0 58.75145 3335.0 61.73167 3456.0 66.738922 4003.0 75.023064 8414.0 79.01783 7398.0 84.044296 6927.0 86.999641 58038.0 93.034409 3618.0 100.075462 14434.0 104.282272 3297.0 110.999901 19747.0 114.994904 4580.0 116.015152 3571.0 119.085373 92697.0 129.009918 20922.0 138.994263 9215259.0 157.005661 5536.0 174.090759 118417.0 202.085922 14005.0 214.122269 13010.0 239.117081 4691.0 241.131989 23590.0 243.112244 13090.0 270.06781 69809.0 277.109955 4460.0 297.054688 6335.0 298.061035 19692.0 312.077545 2685583.0 340.072357 96803.0 351.123535 15461.0 352.110931 3858.0 355.120361 6375.0 364.095245 6255.0 379.119568 203136.0 379.641449 4024.0 397.130219 2692070.0 399.176575 5373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109402 PEPMASS=419.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-cyclopropylace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C22H21ClN2O3/c1-13-18(12-21(26)24-16-7-8-16)19-11-17(28-2)9-10-20(19)25(13)22(27)14-3-5-15(23)6-4-14/h3-6,9-11,16H,7-8,12H2,1-2H3,(H,24,26) INCHIAUX=PHXOAJMVLUFUDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109402 SCANS=6968 51.914101 3014.0 53.49382 3251.0 55.79372 3218.0 58.719292 3635.0 61.607239 3632.0 92.37751 4095.0 124.722191 3594.0 128.742706 2899.0 135.41745 3473.0 160.518631 3161.0 172.941605 3686.0 200.716797 3513.0 255.550888 3776.0 404.088684 12679.0 416.905609 9711.0 419.111908 9316586.0 421.33432 7534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109403 PEPMASS=441.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-cyclopropylace tamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C22H21ClN2O3/c1-13-18(12-21(26)24-16-7-8-16)19-11-17(28-2)9-10-20(19)25(13)22(27)14-3-5-15(23)6-4-14/h3-6,9-11,16H,7-8,12H2,1-2H3,(H,24,26) INCHIAUX=PHXOAJMVLUFUDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109403 SCANS=6969 52.93449 2111.0 60.54258 3184.0 73.50174 2576.0 79.113548 2916.0 85.023888 2584.0 109.295387 2507.0 118.664047 2951.0 154.990204 51456.0 174.956635 11376.0 205.321152 2840.0 242.106186 4276.0 257.129578 39875.0 266.987885 8740.0 304.91272 23593.0 304.9823 3610.0 316.984406 17954.0 330.979156 3752.0 336.989136 18919.0 354.982025 4302.0 356.994537 9782.0 394.976074 2827.0 395.121246 3329.0 410.132538 2492.0 420.976746 9704.0 440.98175 27313.0 441.120422 4314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109404 PEPMASS=431.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-cyclopropylace tamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C22H21ClN2O3/c1-13-18(12-21(26)24-16-7-8-16)19-11-17(28-2)9-10-20(19)25(13)22(27)14-3-5-15(23)6-4-14/h3-6,9-11,16H,7-8,12H2,1-2H3,(H,24,26) INCHIAUX=PHXOAJMVLUFUDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109404 SCANS=6970 66.746033 3470.0 72.985649 2357.0 73.048653 2250.0 80.90638 2172.0 91.477547 2161.0 104.289146 3014.0 118.660957 3627.0 118.991829 2678.0 148.486954 2528.0 156.988052 3184.0 169.507492 2786.0 182.306015 2953.0 185.414932 2727.0 208.394547 10619.0 230.985779 4744.0 258.050293 2430.0 314.990662 2720.0 316.984009 5083.0 332.050201 3297.0 342.98526 2540.0 344.977722 10562.0 366.979218 5045.0 390.978851 5525.0 410.974976 13529.0 430.975769 74376.0 431.092285 7594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109405 PEPMASS=311.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl )prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14O5/c19-14(13-3-6-15-18(10-13)21-8-7-20-15)4-1-12-2-5-16-17(9-12)23-11-22-16/h1-6,9-10H,7-8,11H2/b4-1+ INCHIAUX=MAKLCKLUFVSVCF-DAFODLJHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109405 SCANS=6971 50.132679 17755.0 57.330929 19184.0 63.023529 31788.0 71.797539 17663.0 75.357498 19970.0 82.443283 21233.0 87.578247 17810.0 89.038322 274344.0 89.043068 14557.0 96.193771 16892.0 117.033234 730547.0 135.04364 246862.0 136.051529 21968.0 145.028122 7168187.0 147.043518 497632.0 151.038116 38914.0 158.06015 17601.0 161.058899 103532.0 163.038544 6086049.0 168.241165 18032.0 170.435287 22859.0 175.038605 28745730.0 175.638123 34056.0 186.054886 256042.0 189.054123 1312200.0 225.091171 32654.0 253.084229 83164.0 269.07843 30163.0 281.080536 74619.0 283.095764 355428.0 293.079895 82022.0 309.675751 41917.0 311.090393 58869936.0 312.510162 72115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109406 PEPMASS=333.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl )prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14O5/c19-14(13-3-6-15-18(10-13)21-8-7-20-15)4-1-12-2-5-16-17(9-12)23-11-22-16/h1-6,9-10H,7-8,11H2/b4-1+ INCHIAUX=MAKLCKLUFVSVCF-DAFODLJHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109406 SCANS=6972 53.204102 2113.0 57.367352 2369.0 69.206871 2656.0 70.346024 2086.0 81.158272 2267.0 93.055939 2784.0 121.972679 2236.0 176.262115 2310.0 290.044434 2477.0 333.072754 267234.0 333.202087 38578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109407 PEPMASS=501.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl][2-(2-methoxyphenyl)-1,3-dioxobenz o[c]azolin-5-yl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C=CC(=O)c4ccccc4)cc3)cc2C1=O INCHI=InChI=1S/C31H22N2O5/c1-38-28-10-6-5-9-26(28)33-30(36)24-17-14-22(19-25(24)31(33)37)29(35)32-23-15-11-20(12-16-23)13-18-27(34)21-7-3-2-4-8-21/h2-19H,1H3,(H,32,35)/b18-13+ INCHIAUX=SBJJDACRXMEUBL-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109407 SCANS=6973 51.887192 18151.0 53.261959 19031.0 73.96492 21828.0 82.127777 23051.0 87.400993 19505.0 92.050079 134290.0 92.39386 20264.0 118.029503 48498.0 118.065697 98542.0 123.008476 44913.0 134.024628 514086.0 135.008194 74812.0 136.231491 26150.0 147.044678 34560.0 158.024689 39987.0 168.045364 23928.0 175.998489 51461.0 184.039536 24927.0 185.432404 24924.0 192.082169 147734.0 194.097336 1131839.0 196.040451 131287.0 197.04808 752856.0 204.081573 31772.0 208.868774 39650.0 208.88736 33988.0 209.048218 108038.0 211.064545 27027.0 212.03598 38308.0 219.029022 24009.0 220.076462 374941.0 223.076797 89024.0 225.042801 712143.0 226.087158 2766696.0 237.043045 175479.0 238.050674 37064.0 247.064789 31697.0 248.071533 1678201.0 252.066391 121880.0 256.062531 36763.0 260.254303 26404.0 268.06076 133264.0 270.077118 19333910.0 271.079285 26817.0 272.079376 26734.0 296.055511 451069.0 309.092316 90790.0 381.088226 134292.0 393.08609 43244.0 395.106873 77066.0 396.11261 138640.0 424.108612 41386.0 441.123138 48020.0 457.120026 171611.0 458.128876 233634.0 473.151886 43979.0 483.134064 89277.0 485.111755 325202.0 486.120819 713831.0 499.12915 36790.0 500.136749 122977.0 501.145721 102646736.0 502.148346 119606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109408 PEPMASS=503.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl][2-(2-methoxyphenyl)-1,3-dioxobenz o[c]azolin-5-yl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C=CC(=O)c4ccccc4)cc3)cc2C1=O INCHI=InChI=1S/C31H22N2O5/c1-38-28-10-6-5-9-26(28)33-30(36)24-17-14-22(19-25(24)31(33)37)29(35)32-23-15-11-20(12-16-23)13-18-27(34)21-7-3-2-4-8-21/h2-19H,1H3,(H,32,35)/b18-13+ INCHIAUX=SBJJDACRXMEUBL-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109408 SCANS=6974 50.0158 13204.0 51.023571 31412.0 52.444519 6369.0 53.039101 119849.0 58.72789 6559.0 77.039146 50746.0 81.033638 31125.0 91.054604 13181.0 95.049393 179419.0 103.017891 276458.0 103.02491 11911.0 103.054222 736863.0 105.033546 6920427.0 107.048882 12653.0 115.05397 8036.0 119.049004 110059.0 120.044594 27962.0 121.782059 7603.0 123.044159 14009.0 131.04924 2916218.0 139.92276 7350.0 142.110748 6981.0 145.064774 177012.0 147.044067 572520.0 154.534378 8343.0 165.069153 60963.0 178.077362 40106.0 179.085587 60705.0 180.081406 14122.0 181.064026 12792.0 183.080109 17051.0 194.060089 17857.0 194.096664 32444.0 197.095978 36449.0 204.080719 34595.0 205.087769 16752.0 206.060852 12089.0 206.095718 88982.0 207.080505 317650.0 208.075546 17963.0 214.049042 8765.0 222.054504 111047.0 222.091797 69897.0 224.071152 36733.0 225.091003 237986.0 234.054916 10606.0 237.042175 98982.0 240.065002 15881.0 243.421387 7556.0 244.06131 67950.0 252.06572 136443.0 253.036774 100903.0 254.080872 104827.0 265.035706 12430.0 266.044617 709684.0 267.051514 47496.0 270.038574 14208.0 270.072266 8893.0 271.045074 14450.0 279.078125 16793.0 280.06015 6058822.0 284.055023 983139.0 284.092773 7552.0 298.069519 8403.0 355.105377 11056.0 372.122406 36618.0 373.117523 895360.0 393.085754 37531.0 401.11087 17132.0 407.099884 31195.0 425.112518 287353.0 461.146454 33454.0 471.133484 585002.0 485.148651 719231.0 487.124023 13109.0 488.135101 17058.0 503.159637 25139516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109409 PEPMASS=525.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl][2-(2-methoxyphenyl)-1,3-dioxobenz o[c]azolin-5-yl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C=CC(=O)c4ccccc4)cc3)cc2C1=O INCHI=InChI=1S/C31H22N2O5/c1-38-28-10-6-5-9-26(28)33-30(36)24-17-14-22(19-25(24)31(33)37)29(35)32-23-15-11-20(12-16-23)13-18-27(34)21-7-3-2-4-8-21/h2-19H,1H3,(H,32,35)/b18-13+ INCHIAUX=SBJJDACRXMEUBL-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109409 SCANS=6975 67.911949 3279.0 77.231567 3999.0 81.017014 2998.0 92.37735 5946.0 104.285072 3671.0 113.583847 2960.0 120.152969 3186.0 136.208969 3983.0 159.657669 3808.0 185.396439 3189.0 207.645004 20563.0 289.856293 3183.0 303.414062 3922.0 510.115845 4016.0 522.020447 3935.0 525.141968 5173302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109410 PEPMASS=1003.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl][2-(2-methoxyphenyl)-1,3-dioxobenz o[c]azolin-5-yl]carboxamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C=CC(=O)c4ccccc4)cc3)cc2C1=O INCHI=InChI=1S/C31H22N2O5/c1-38-28-10-6-5-9-26(28)33-30(36)24-17-14-22(19-25(24)31(33)37)29(35)32-23-15-11-20(12-16-23)13-18-27(34)21-7-3-2-4-8-21/h2-19H,1H3,(H,32,35)/b18-13+ INCHIAUX=SBJJDACRXMEUBL-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109410 SCANS=6976 74.860962 4311.0 82.407692 6238.0 194.097305 20561.0 220.076202 5737.0 226.086823 39068.0 248.071899 28277.0 263.533936 4234.0 270.076935 264996.0 296.054688 5911.0 438.302704 5072.0 486.120697 16322.0 492.589264 4796.0 501.145508 1874466.0 534.959534 5221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109411 PEPMASS=494.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MLS001212214 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C25H26FNO7/c1-30-20-10-16(11-21(31-2)23(20)32-3)22-18(24(28)33-4)13-27(14-19(22)25(29)34-5)12-15-6-8-17(26)9-7-15/h6-11,13-14,22H,12H2,1-5H3 INCHIAUX=FWLARKPWDNSLGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109411 SCANS=6977 55.174629 3443.0 73.555061 3811.0 73.637611 3485.0 82.39695 3213.0 147.543411 2871.0 159.324036 3245.0 194.06041 3368.0 204.090027 3095.0 418.21283 3638.0 479.133972 25975.0 491.323364 3636.0 494.158356 5835307.0 497.017609 3843.0 512.168396 142738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109412 PEPMASS=326.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-(2-furylmethyl)-3-indol-2-ylpropanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1cc2ccccc2[nH]1)C(O)=NCc1ccco1 INCHI=InChI=1S/C18H19N3O3/c1-12(22)20-17(18(23)19-11-15-6-4-8-24-15)10-14-9-13-5-2-3-7-16(13)21-14/h2-9,17,21H,10-11H2,1H3,(H,19,23)(H,20,22) INCHIAUX=LSORZVAMUDAQEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109412 SCANS=6978 52.974739 2934.0 53.039059 3994.0 54.137291 2646.0 55.018269 22821.0 55.767208 2663.0 81.033707 739704.0 92.394722 3566.0 98.059967 141035.0 104.306923 3172.0 130.065063 85986.0 132.080414 38072.0 146.060059 11057.0 156.081253 3665.0 158.084045 14808.0 159.091476 789840.0 160.075378 33057.0 169.07608 55522.0 170.059723 86329.0 180.080292 5312.0 183.09111 42880.0 184.075485 31476.0 187.086273 428504.0 188.070053 39952.0 194.096085 5937.0 196.07547 3772.0 200.093475 3992.0 201.101959 1409671.0 204.080902 19043.0 209.908936 3208.0 210.090851 98954.0 211.08638 75977.0 213.101791 13487.0 222.090897 386763.0 229.096741 1626683.0 239.117126 17867.0 239.251694 3418.0 241.097031 6061.0 249.10112 5921.0 250.085556 34431.0 267.112366 31082.0 268.095673 4935.0 281.128052 67876.0 284.137299 5868.0 285.07489 10924.0 291.112549 3512.0 303.083496 6384.0 309.122406 81674.0 326.14859 24818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109413 PEPMASS=348.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-(2-furylmethyl)-3-indol-2-ylpropanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1cc2ccccc2[nH]1)C(O)=NCc1ccco1 INCHI=InChI=1S/C18H19N3O3/c1-12(22)20-17(18(23)19-11-15-6-4-8-24-15)10-14-9-13-5-2-3-7-16(13)21-14/h2-9,17,21H,10-11H2,1H3,(H,19,23)(H,20,22) INCHIAUX=LSORZVAMUDAQEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109413 SCANS=6979 66.750732 2292.0 78.798088 2483.0 80.997253 2623.0 99.369347 2321.0 109.362106 2575.0 136.23349 2834.0 169.96286 2855.0 197.23645 2961.0 241.209473 2880.0 251.079102 6336.0 326.248077 2701.0 330.121094 15088.0 348.131073 3569989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109414 PEPMASS=324.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-(2-furylmethyl)-3-indol-2-ylpropanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1cc2ccccc2[nH]1)C(O)=NCc1ccco1 INCHI=InChI=1S/C18H19N3O3/c1-12(22)20-17(18(23)19-11-15-6-4-8-24-15)10-14-9-13-5-2-3-7-16(13)21-14/h2-9,17,21H,10-11H2,1H3,(H,19,23)(H,20,22) INCHIAUX=LSORZVAMUDAQEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109414 SCANS=6980 58.029251 32584.0 66.034523 15141.0 66.756958 3406.0 67.0187 14625.0 68.050209 4196.0 69.034126 30782.0 70.029533 55167.0 71.024628 3021.0 71.039917 3377.0 73.040512 23629.0 83.024757 7064.0 86.024437 25402.0 92.40155 4919.0 93.883614 2909.0 96.045418 1210626.0 98.024673 23109.0 109.040894 12192.0 110.061188 22244.0 115.0513 31603.0 119.947701 3254.0 136.040436 19633.0 142.066299 5954.0 151.051651 13322.0 153.06694 900166.0 158.008423 4409.0 168.046066 3370.0 177.067245 4002.0 193.062317 44403.0 193.137726 2879.0 195.077545 1952899.0 204.967651 3255.0 209.269928 13599.0 239.068405 7241.0 265.098175 85796.0 282.124969 63285.0 324.135437 2593280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109415 PEPMASS=370.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-(2-furylmethyl)-3-indol-2-ylpropanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1cc2ccccc2[nH]1)C(O)=NCc1ccco1 INCHI=InChI=1S/C18H19N3O3/c1-12(22)20-17(18(23)19-11-15-6-4-8-24-15)10-14-9-13-5-2-3-7-16(13)21-14/h2-9,17,21H,10-11H2,1H3,(H,19,23)(H,20,22) INCHIAUX=LSORZVAMUDAQEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109415 SCANS=6981 50.482071 2851.0 56.624619 2277.0 70.029373 11260.0 71.996063 2560.0 72.741539 2329.0 73.975792 3889.0 75.30468 2578.0 77.403976 2576.0 88.415199 2232.0 92.405922 4167.0 96.04538 253056.0 98.024971 2666.0 115.051071 3046.0 128.910873 2559.0 153.066956 206021.0 192.073318 2540.0 193.063675 3311.0 195.077469 218968.0 210.81044 2382.0 265.097473 12253.0 282.125244 5082.0 324.135376 1209874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109416 PEPMASS=388.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-5-3-4-6-11(10)18)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=TVDTZWNJPPHLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109416 SCANS=6982 69.029587 3727.0 69.033836 112464.0 74.941093 3087.0 79.66909 2870.0 82.401527 3173.0 92.0504 3065.0 98.40033 3034.0 104.28582 3555.0 111.460129 2923.0 111.68409 3400.0 136.202118 3945.0 138.010437 737157.0 138.141602 3051.0 156.020538 5641.0 183.033218 49439.0 205.269699 4033.0 206.036606 5756497.0 247.062958 53943.0 388.062347 1919818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109417 PEPMASS=410.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-5-3-4-6-11(10)18)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=TVDTZWNJPPHLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109417 SCANS=6983 59.96743 3419.0 66.742416 3468.0 69.033981 23082.0 86.460373 3141.0 98.566406 3580.0 104.283897 3430.0 118.651787 3358.0 138.010391 152007.0 203.990707 4395.0 204.007431 242293.0 205.015289 484431.0 206.03653 772405.0 225.781601 3454.0 247.062836 3231.0 287.16864 3040.0 325.099701 3449.0 410.044403 5935253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109418 PEPMASS=386.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-5-3-4-6-11(10)18)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=TVDTZWNJPPHLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109418 SCANS=6984 55.764359 2316.0 60.580029 2684.0 66.7547 2921.0 97.767868 2693.0 104.30545 3857.0 106.868797 2794.0 116.752243 2460.0 118.676857 2757.0 149.047028 21991.0 179.003372 13667.0 180.011215 666663.0 181.019073 117901.0 181.037231 4187.0 211.68071 3905.0 386.048309 159889.0 398.611481 2925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109419 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deguelin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4 INCHI=InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 INCHIAUX=ORDAZKGHSNRHTD-UXHICEINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109419 SCANS=6985 58.89349 17427.0 79.05452 85149.0 85.890717 18434.0 91.054512 31072.0 95.012917 24387.0 104.283531 29737.0 105.070267 26222.0 107.049553 32641.0 108.056953 96405.0 109.028488 32038.0 109.064888 148655.0 114.215103 19121.0 121.064293 31948.0 123.351097 19595.0 124.051964 370626.0 125.05999 19158.0 126.030983 27049.0 133.064621 173610.0 135.044144 355886.0 136.051865 121749.0 137.060074 41585.0 139.075363 2471256.0 140.737152 19494.0 143.085724 21712.0 147.044144 110792.0 147.08049 274962.0 148.051849 134418.0 149.022797 21305.0 149.06015 24149.0 151.075317 769569.0 152.0457 23190.0 153.054413 129671.0 155.070221 153429.0 159.043427 44993.0 161.023804 152850.0 161.05986 505188.0 161.096115 33983.0 162.067551 442941.0 162.192627 18333.0 163.038864 29652.0 163.074387 40957.0 165.054382 116713.0 165.090973 330605.0 167.070236 2717554.0 171.080444 120463.0 173.059952 28142.0 175.039062 77845.0 175.075439 90347.0 176.046997 91460.0 177.054642 550517.0 178.06218 233274.0 179.070206 4933818.0 181.049149 135239.0 185.059525 125576.0 185.096207 110235.0 189.060989 27061.0 189.091019 1783882.0 191.07019 2404274.0 192.078033 10730082.0 193.085526 1232413.0 195.064331 121419.0 195.080765 1056593.0 198.067627 441388.0 199.075165 95234.0 201.091217 33171.0 203.070206 6178406.0 204.079483 26516.0 205.049881 28011.0 207.06424 22456.0 208.41745 38128.0 211.074829 29796.0 213.090912 12892579.0 215.106934 143557.0 217.086349 77281.0 219.064758 261975.0 220.072769 607678.0 223.075363 118420.0 229.086029 158153.0 241.085724 2636664.0 299.092743 75898.0 307.131561 22658.0 317.118042 23522.0 321.109558 90795.0 327.085541 371718.0 335.126526 41166.0 339.162384 39389.0 345.1138 22380.0 349.106262 105688.0 349.145477 81423.0 351.119995 29295.0 362.113159 27193.0 364.131744 38464.0 365.140717 83359.0 367.154266 1583827.0 377.135284 398932.0 377.179443 22507.0 380.125519 127319.0 393.125549 35819.0 395.148407 71341592.0 397.184723 26990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109420 PEPMASS=417.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deguelin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4 INCHI=InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 INCHIAUX=ORDAZKGHSNRHTD-UXHICEINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109420 SCANS=6986 56.3764 2332.0 82.396591 3054.0 83.675713 3100.0 84.514221 2372.0 92.375977 3404.0 118.651978 4183.0 156.164658 2372.0 166.209259 2473.0 167.203842 2707.0 210.281769 5375.0 267.139496 2634.0 293.154327 3862.0 311.165497 19458.0 329.174561 4051.0 373.136688 4454.0 381.202972 2740.0 402.105164 3736.0 415.633667 2977.0 417.130493 2503937.0 435.141174 143552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109421 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-11(10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=AQYIKUPSWYBUMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109421 SCANS=6987 55.415051 2897.0 56.644211 2993.0 60.877621 3330.0 68.719299 2897.0 105.2883 2807.0 107.084923 7322.0 108.957138 2601.0 119.085587 4666.0 134.096481 48989.0 144.080826 7235.0 145.088531 79745.0 147.067886 7212.0 149.046341 3425.0 151.061371 15243.0 160.076324 6344.0 162.09137 18138.0 163.061417 3444.0 181.017731 207029.0 183.033508 3926.0 185.400192 3379.0 195.033493 1079492.0 213.044189 7435.0 222.171768 5449.0 223.028305 5510051.0 223.890671 5014.0 311.082977 4632.0 326.106659 64891.0 344.117126 653999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109422 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-11(10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=AQYIKUPSWYBUMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109422 SCANS=6988 61.35104 2189.0 66.812477 2119.0 82.416 2938.0 84.921547 2459.0 104.303902 3432.0 118.677971 2589.0 136.239441 3802.0 149.046951 188674.0 152.029251 3181.0 158.061264 28124.0 165.042343 10143.0 180.011276 201325.0 181.019287 125519.0 181.037552 4086.0 183.987228 2316.0 192.048843 37633.0 193.019836 10240.0 195.034576 37615.0 220.681885 3046.0 221.013901 41158.0 268.12088 40907.0 276.938843 2588.0 341.865448 2823.0 342.103119 388306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109423 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-11(10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=AQYIKUPSWYBUMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109423 SCANS=6989 80.68512 3010.0 104.273712 2833.0 104.284218 4115.0 121.854057 2747.0 173.043762 20895.0 204.007065 100952.0 205.015961 3913.0 213.038162 11617.0 216.044174 3592.0 217.015564 11533.0 245.009674 63913.0 276.992065 2900.0 299.330231 3181.0 366.09903 4920508.0 383.780212 3368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109424 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-11(10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=AQYIKUPSWYBUMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109424 SCANS=6990 66.761589 3224.0 75.849701 3330.0 86.292259 3529.0 88.803902 2959.0 92.404266 3409.0 104.3144 3720.0 149.046814 50368.0 158.061829 6232.0 180.011093 50256.0 181.019043 28050.0 192.04892 5523.0 195.0354 13209.0 198.7565 3161.0 221.013519 4582.0 268.118774 10506.0 342.103119 317576.0 406.118042 3354.0 451.654724 3363.0 457.97348 3074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109425 PEPMASS=339.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(7-methyl-3-oxo-2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl)sulfonyl]pyrroli dine-2-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C14H16N2O6S/c1-8-5-11-9(15-13(17)7-22-11)6-12(8)23(20,21)16-4-2-3-10(16)14(18)19/h5-6,10H,2-4,7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=KEPYPAFCIRWEPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109425 SCANS=6991 52.827019 3279.0 58.03487 3346.0 63.958931 3304.0 63.9622 20386.0 64.969994 29902.0 66.262932 2812.0 114.056137 135086.0 118.665283 3240.0 120.045532 175883.0 134.025375 3490.0 134.060684 7389.0 136.040466 16351.0 146.025024 4267.0 147.033035 5236.0 148.040665 93613.0 160.040741 5765.0 161.048569 37328.0 162.056229 2125580.0 163.028107 5032.0 164.035049 40636.0 176.035477 152317.0 178.051361 5654.0 183.011414 6262.0 184.007248 7247.0 193.038132 13441.0 198.672821 3057.0 206.046326 36131.0 226.018219 6538304.0 275.102814 4836.0 295.076874 5688.0 321.055359 99496.0 337.432709 4540.0 339.065918 6041048.0 340.709564 4288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109426 PEPMASS=341.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(7-methyl-3-oxo-2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl)sulfonyl]pyrroli dine-2-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C14H16N2O6S/c1-8-5-11-9(15-13(17)7-22-11)6-12(8)23(20,21)16-4-2-3-10(16)14(18)19/h5-6,10H,2-4,7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=KEPYPAFCIRWEPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109426 SCANS=6992 58.57885 3282.0 60.53474 3559.0 65.039093 5192.0 68.049721 48162.0 70.065453 2697128.0 70.615273 3780.0 79.05439 23052.0 80.049843 6239.0 82.065552 26029.0 82.396027 4121.0 91.05426 15052.0 93.033417 3974.0 96.044693 8008.0 97.028397 8924.0 97.579514 3314.0 106.065071 71771.0 107.048859 34245.0 108.044006 4260.0 109.02832 7415.0 110.023621 21624.0 110.059624 13466.0 114.054787 143717.0 116.070503 25992.0 119.049316 12802.0 120.044296 16187.0 123.031593 8433.0 124.039047 88810.0 132.044052 20230.0 134.05986 939183.0 136.039276 4843.0 136.075195 17987.0 138.054504 42973.0 149.047134 4580.0 150.021774 115811.0 150.054764 17015.0 152.034241 15515.0 152.070129 8908.0 162.054703 1078229.0 163.062592 172780.0 163.078476 4669.0 164.070358 459419.0 165.041565 4454.0 166.049469 17228.0 168.703323 4240.0 177.041809 925710.0 178.049606 870030.0 180.065262 270432.0 190.06073 295952.0 203.081635 3730.0 213.341278 4036.0 218.067932 8257.0 226.016388 2193197.0 231.112335 54696.0 244.026657 19689.0 272.039886 3886.0 292.519806 3491.0 295.074036 7050400.0 341.079315 1478330.0 342.719971 5058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109427 PEPMASS=363.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(7-methyl-3-oxo-2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl)sulfonyl]pyrroli dine-2-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C14H16N2O6S/c1-8-5-11-9(15-13(17)7-22-11)6-12(8)23(20,21)16-4-2-3-10(16)14(18)19/h5-6,10H,2-4,7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=KEPYPAFCIRWEPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109427 SCANS=6993 104.272469 3399.0 124.690819 3098.0 136.197937 2901.0 210.927414 5025.0 251.700806 2870.0 271.828369 3008.0 342.620667 3005.0 363.06131 5230153.0 381.073547 11071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109428 PEPMASS=679.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(7-methyl-3-oxo-2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl)sulfonyl]pyrroli dine-2-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C14H16N2O6S/c1-8-5-11-9(15-13(17)7-22-11)6-12(8)23(20,21)16-4-2-3-10(16)14(18)19/h5-6,10H,2-4,7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=KEPYPAFCIRWEPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109428 SCANS=6994 50.395641 3916.0 64.969879 9681.0 66.756241 4182.0 73.967407 4657.0 76.91169 4182.0 92.394981 4468.0 100.275757 4265.0 104.304489 3761.0 105.051666 4150.0 114.056099 51169.0 120.045578 45850.0 148.041031 29766.0 160.351669 4271.0 161.048752 6548.0 162.056213 664096.0 164.036118 8398.0 176.035492 53939.0 193.038818 4807.0 206.047119 5456.0 208.483246 16972.0 208.503006 4327.0 212.893509 3951.0 226.01828 3359432.0 295.078369 5471.0 299.724976 4155.0 303.222382 5718.0 303.256683 6173.0 321.054565 39347.0 339.065918 6534228.0 340.716217 4236.0 479.982697 4113.0 526.94574 5903.0 679.139771 355922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109429 PEPMASS=173.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Octanedioic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCC(=O)O INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109429 SCANS=6995 57.0341 1095123.0 59.9454 127686.0 64.476387 108417.0 69.034531 203424.0 71.01387 287099.0 73.946487 157540.0 74.674873 117803.0 83.050133 2885501.0 95.0504 135287.0 97.065857 192358.0 104.275864 179692.0 109.066116 528453.0 111.08168 64033188.0 129.092285 3485255.0 155.071762 516256.0 173.082077 39302540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109430 PEPMASS=157.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Octanedioic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCC(=O)O INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109430 SCANS=6996 53.039299 35796.0 53.9398 15055.0 55.018631 125621.0 55.055 1169719.0 64.927429 7243.0 66.728928 8777.0 67.055023 88628.0 69.070587 926115.0 74.938309 48658.0 79.054749 15823.0 79.761803 7193.0 83.086189 2699680.0 87.080994 117868.0 91.055321 12422.0 92.948563 8767.0 93.070663 107313.0 93.762589 6536.0 95.049622 10965.0 95.086029 37460.0 97.065353 32392.0 103.05442 13233.0 109.125076 6818.0 111.080849 183590.0 115.964317 182194.0 121.065063 43655.0 125.036797 9119.0 126.955902 30847.0 133.950241 28350.0 133.974991 44564.0 136.177933 8656.0 139.075317 27502.0 144.966248 13317.0 157.084183 113649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109431 PEPMASS=175.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Octanedioic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCC(=O)O INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109431 SCANS=6997 54.126541 4282.0 55.05505 34326.0 69.070633 32851.0 82.379913 5012.0 83.086159 201238.0 88.022293 16791.0 92.900208 5221.0 109.827927 4585.0 111.080917 83615.0 129.09079 9081.0 130.032227 8093.0 133.927429 9949.0 136.231781 4498.0 139.075455 8690.0 151.938461 22680.0 157.086105 33613.0 167.582275 4232.0 174.985016 5822.0 175.096756 68895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109432 PEPMASS=328.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-hydroxy-4-methoxyphenyl)methylene]-5,6-dimethoxy-1H-benzo[d]azolidin-2-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2C(O)=Nc3cc(OC)c(OC)cc32)cc1O INCHI=InChI=1S/C18H17NO5/c1-22-15-5-4-10(7-14(15)20)6-12-11-8-16(23-2)17(24-3)9-13(11)19-18(12)21/h4-9,20H,1-3H3,(H,19,21)/b12-6- INCHIAUX=MJBHSHSRMSKBHC-SDQBBNPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109432 SCANS=6998 51.551601 3118.0 52.490051 3309.0 68.831741 3151.0 73.862991 3211.0 77.722893 3229.0 78.104431 3405.0 92.348129 3015.0 95.049294 5241.0 104.276459 3476.0 117.482094 3259.0 123.043907 17758.0 124.05204 6890.0 136.191116 3500.0 137.059479 4634.0 149.059158 4051.0 151.038086 6667.0 176.070374 4764.0 190.049088 15380.0 192.065308 31579.0 196.074921 3708.0 204.066986 4747.0 205.073563 47352.0 206.080643 8625.0 214.085098 4240.0 222.056 3916.0 224.070709 25231.0 225.07663 5179.0 226.085083 8496.0 228.101349 63697.0 229.108597 7454.0 235.060242 4453.0 236.070206 7235.0 237.078537 39814.0 238.04834 7392.0 240.101624 25204.0 242.080887 44433.0 250.087128 47509.0 251.094482 6428.0 252.065186 128965.0 253.072556 30385.0 254.082458 27972.0 256.096375 55531.0 257.104218 71891.0 264.064667 14090.0 265.073212 36864.0 266.043884 24328.0 266.08078 32042.0 267.055511 5468.0 267.088501 20373.0 268.096405 202714.0 269.071564 6838.0 269.10376 40275.0 270.075562 144388.0 278.081085 91705.0 279.088776 28696.0 280.060211 206607.0 280.095337 19673.0 281.066132 91241.0 282.076141 101635.0 282.109802 7077.0 284.056213 7385.0 284.090881 102119.0 285.098724 117157.0 294.075104 30812.0 295.083466 412122.0 296.09137 761176.0 297.065796 11155.0 297.099213 249442.0 298.07077 262985.0 298.108765 8764.0 299.077362 5986.0 300.122498 65957.0 310.106079 82205.0 312.086243 317371.0 313.093903 1658331.0 328.117432 10273645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109433 PEPMASS=327.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-hydroxy-4-methoxyphenyl)methylene]-5,6-dimethoxy-1H-benzo[d]azolidin-2-o ne CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2C(O)=Nc3cc(OC)c(OC)cc32)cc1O INCHI=InChI=1S/C18H17NO5/c1-22-15-5-4-10(7-14(15)20)6-12-11-8-16(23-2)17(24-3)9-13(11)19-18(12)21/h4-9,20H,1-3H3,(H,19,21)/b12-6- INCHIAUX=MJBHSHSRMSKBHC-SDQBBNPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109433 SCANS=6999 55.155048 3127.0 58.641972 2586.0 82.392799 2522.0 98.984253 37210.0 104.27507 2620.0 104.985603 2567.0 174.992889 21744.0 183.151779 2840.0 223.062653 2954.0 224.070724 39523.0 224.093811 4907.0 234.054794 19982.0 237.040054 3670.0 240.101547 16559.0 241.073318 2900.0 250.999512 5458.0 251.057068 20245.0 252.065384 90277.0 252.548477 3102.0 253.071014 9502.0 256.09729 27281.0 262.050049 28048.0 265.035828 6958.0 266.080536 12655.0 269.067688 99319.0 270.073822 4312.0 280.06012 493690.0 281.069305 23806.0 283.083466 4263.0 284.091492 143605.0 294.076965 14854.0 297.062683 13611.0 312.086121 709118.0 327.10968 3580488.0 328.116821 5605.0 679.255493 3071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109434 PEPMASS=326.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-hydroxy-4-methoxyphenyl)methylene]-5,6-dimethoxy-1H-benzo[d]azolidin-2-o ne CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2C(O)=Nc3cc(OC)c(OC)cc32)cc1O INCHI=InChI=1S/C18H17NO5/c1-22-15-5-4-10(7-14(15)20)6-12-11-8-16(23-2)17(24-3)9-13(11)19-18(12)21/h4-9,20H,1-3H3,(H,19,21)/b12-6- INCHIAUX=MJBHSHSRMSKBHC-SDQBBNPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109434 SCANS=7000 51.551842 2626.0 59.70747 2379.0 88.647812 2267.0 92.386963 3332.0 104.294151 3914.0 118.661781 4668.0 144.669815 2441.0 177.414215 2193.0 189.931473 3343.0 251.023026 2938.0 253.037598 5887.0 263.228485 2464.0 264.030396 4786.0 266.045471 10121.0 267.054016 5772.0 268.062347 11317.0 279.85791 4009.0 281.033325 97709.0 282.077209 13013.0 283.048401 2706.0 287.849335 2613.0 294.040741 4756.0 296.05658 435304.0 310.073486 3777.0 311.080139 345825.0 326.071136 36753.0 326.103821 768564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109435 PEPMASS=653.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-hydroxy-4-methoxyphenyl)methylene]-5,6-dimethoxy-1H-benzo[d]azolidin-2-o ne CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2C(O)=Nc3cc(OC)c(OC)cc32)cc1O INCHI=InChI=1S/C18H17NO5/c1-22-15-5-4-10(7-14(15)20)6-12-11-8-16(23-2)17(24-3)9-13(11)19-18(12)21/h4-9,20H,1-3H3,(H,19,21)/b12-6- INCHIAUX=MJBHSHSRMSKBHC-SDQBBNPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109435 SCANS=7001 82.406181 2913.0 92.38739 5352.0 106.96254 3229.0 136.221939 3675.0 205.046005 3207.0 281.033783 6894.0 282.075989 3311.0 296.056854 111482.0 311.080688 98116.0 326.103943 425447.0 662.057556 3227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109436 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-(2-ethoxyethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C20H23NO4/c1-4-24-11-10-21-13(3)18(20(23)25-5-2)16-12-17(22)14-8-6-7-9-15(14)19(16)21/h6-9,12,22H,4-5,10-11H2,1-3H3 INCHIAUX=SOAXBKPKMUYYKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109436 SCANS=7002 56.141201 2607.0 61.777119 2560.0 70.384148 2743.0 71.20285 2779.0 72.003883 3686.0 73.065048 46986.0 79.99234 2722.0 86.058731 2682.0 104.277237 3458.0 118.639488 3300.0 132.520676 3094.0 133.596558 3211.0 157.951141 3126.0 185.38028 3021.0 196.075912 17403.0 196.11174 119486.0 197.083099 50694.0 198.091324 5828.0 207.068314 4173.0 209.083603 43846.0 210.090958 149790.0 211.094147 3964.0 222.054047 5330.0 222.091248 49388.0 223.061661 12326.0 223.099045 154086.0 224.046585 5566.0 224.070129 117999.0 224.106735 289487.0 225.114029 37023.0 226.122025 5816.0 238.124268 3400.0 239.123657 4781.0 240.063934 10222.0 240.101166 13235.0 241.07283 12434.0 250.085709 160601.0 252.105408 21286.0 252.136261 25375.0 254.079147 11533.0 255.084457 3217.0 266.083313 3316.0 267.088562 60556.0 268.09668 387897.0 268.131317 49551.0 269.10495 59391.0 269.140594 270404.0 269.174957 2911.0 270.114532 6239.0 270.148132 82251.0 270.180206 5824.0 296.127563 2087460.0 298.179047 31523.0 304.217041 3658.0 313.13031 27055.0 314.137329 15050.0 342.169189 2105365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109437 PEPMASS=341.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-(2-ethoxyethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C20H23NO4/c1-4-24-11-10-21-13(3)18(20(23)25-5-2)16-12-17(22)14-8-6-7-9-15(14)19(16)21/h6-9,12,22H,4-5,10-11H2,1-3H3 INCHIAUX=SOAXBKPKMUYYKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109437 SCANS=7003 50.734459 2466.0 73.064919 6552.0 82.402267 2750.0 83.979622 2473.0 85.216949 2779.0 101.610443 2639.0 122.186989 2678.0 196.075592 84696.0 196.109344 4635.0 197.083313 11009.0 209.005661 5393.0 209.083282 75814.0 210.09111 237442.0 222.092026 5773.0 223.06282 55096.0 223.099319 29369.0 224.106491 83261.0 225.11058 15611.0 236.070541 38538.0 238.122375 240698.0 240.064667 6055.0 241.072784 24539.0 241.104538 16054.0 250.086075 23343.0 251.0914 11937.0 254.080795 101388.0 266.081757 5463.0 268.096008 41753.0 268.130554 12135.0 269.104034 111190.0 269.136993 5622.0 282.112 466852.0 295.119202 5407.0 296.12558 33544.0 297.131439 46694.0 312.122253 4981.0 313.128571 41855.0 341.161041 3707110.0 342.168701 5122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109438 PEPMASS=327.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3,5-dimethoxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1 INCHI=InChI=1S/C18H18N2O4/c1-22-11-6-10(7-12(8-11)23-2)16-13(9-19)18(20)24-15-5-3-4-14(21)17(15)16/h6-8,16H,3-5,20H2,1-2H3 INCHIAUX=JKCGVIAQFZPTDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109438 SCANS=7004 58.05862 2875.0 62.724781 3008.0 70.065376 3361.0 92.389328 3066.0 98.984169 31360.0 139.075211 19962.0 143.54863 3064.0 147.055222 48962.0 164.07077 3110.0 170.461884 3121.0 174.991714 19190.0 189.065552 2730087.0 203.093567 6250.0 215.081161 58279.0 216.088654 3967.0 243.099976 9748.0 250.085678 21340.0 250.999054 4693.0 264.088287 37195.0 268.096191 21460.0 272.092682 3412.0 272.126007 4409.0 281.091766 3499.0 282.110046 4202.0 286.106415 5981.0 287.114685 95593.0 292.095917 5239.0 294.098846 5275.0 295.107056 134198.0 296.114471 57081.0 300.122253 343230.0 303.186035 7549.0 309.122589 40454.0 310.106689 62547.0 312.108765 4205.0 327.133179 2763603.0 328.109985 35870.0 494.303131 3296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109439 PEPMASS=349.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3,5-dimethoxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1 INCHI=InChI=1S/C18H18N2O4/c1-22-11-6-10(7-12(8-11)23-2)16-13(9-19)18(20)24-15-5-3-4-14(21)17(15)16/h6-8,16H,3-5,20H2,1-2H3 INCHIAUX=JKCGVIAQFZPTDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109439 SCANS=7005 58.389011 2784.0 60.19783 2520.0 64.826637 2793.0 92.388062 3541.0 109.845543 2484.0 334.090546 3931.0 338.469757 3419.0 349.115143 3084695.0 367.126678 17256.0 390.141022 42351.0 460.872864 3094.0 575.938293 2990.0 665.564392 3587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109440 PEPMASS=325.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3,5-dimethoxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1 INCHI=InChI=1S/C18H18N2O4/c1-22-11-6-10(7-12(8-11)23-2)16-13(9-19)18(20)24-15-5-3-4-14(21)17(15)16/h6-8,16H,3-5,20H2,1-2H3 INCHIAUX=JKCGVIAQFZPTDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109440 SCANS=7006 52.639259 2079.0 65.014076 992070.0 66.758774 2654.0 70.860413 2297.0 88.562561 2323.0 118.129997 2284.0 118.686432 2369.0 119.354179 2551.0 128.306412 2254.0 141.013077 2599.0 240.991547 3948.0 304.982788 4619.0 324.99057 9646.0 325.116241 9329.0 326.094727 5679.0 401.562103 2632.0 430.670227 3246.0 507.806671 2529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109441 PEPMASS=193.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)butan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C11H12O3/c1-2-3-9(12)8-4-5-10-11(6-8)14-7-13-10/h4-6H,2-3,7H2,1H3 INCHIAUX=VHOZZIUFGVJOEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109441 SCANS=7007 52.775719 2228.0 53.00285 19706.0 53.99802 3945.0 63.035229 2105.0 71.049667 1576796.0 73.95092 3003.0 73.955643 2682.0 85.758614 2457.0 104.281273 2892.0 107.049156 2434.0 108.977676 2495.0 125.964073 4691.0 146.974792 12650.0 147.022797 2490.0 151.038849 4326.0 163.040009 2649.0 165.03421 4925.0 169.989807 19792.0 178.049805 15188.0 193.086258 1309570.0 201.980865 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109442 PEPMASS=375.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methylcyclohexyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCC(C)CC2)ccc1O INCHI=InChI=1S/C20H26N2O5/c1-11-4-7-14(8-5-11)27-19(24)17-12(2)21-20(25)22-18(17)13-6-9-15(23)16(10-13)26-3/h6,9-11,14,18,23H,4-5,7-8H2,1-3H3,(H2,21,22,25) INCHIAUX=CAFFMLWUOKJJOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109442 SCANS=7008 52.80077 2588.0 55.054852 29436.0 56.842621 2544.0 61.040211 22575.0 69.07032 3734.0 83.356697 2666.0 84.044579 12394.0 97.0951 3594.0 97.101448 57336.0 131.049149 2932.0 143.049225 62515.0 145.02858 14313.0 152.07045 28494.0 153.055695 3457.0 155.045212 89576.0 159.043976 4426.0 160.051834 15420.0 165.054718 5170.0 166.057648 4510.0 175.075607 60236.0 177.054672 144841.0 184.274109 3061.0 186.030869 4706.0 186.055603 4810.0 187.038773 64307.0 190.086288 184883.0 192.101425 3663.0 201.054703 637997.0 203.070343 15454.0 204.041733 4000.0 209.506271 3538.0 212.035492 4066.0 218.081253 400546.0 219.065292 1742302.0 220.096375 12695.0 236.091705 215759.0 244.06012 13423.0 251.139084 33728.0 261.087372 79179.0 262.070251 48779.0 269.152649 3756.0 279.096985 47085.0 297.145966 3426.0 332.185638 130378.0 356.651642 3038.0 375.191376 1584429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109443 PEPMASS=749.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methylcyclohexyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCC(C)CC2)ccc1O INCHI=InChI=1S/C20H26N2O5/c1-11-4-7-14(8-5-11)27-19(24)17-12(2)21-20(25)22-18(17)13-6-9-15(23)16(10-13)26-3/h6,9-11,14,18,23H,4-5,7-8H2,1-3H3,(H2,21,22,25) INCHIAUX=CAFFMLWUOKJJOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109443 SCANS=7009 55.054771 28882.0 61.04002 19696.0 68.512154 4710.0 84.044647 25294.0 92.384468 3987.0 97.101273 76340.0 102.05513 53808.0 120.194359 3596.0 128.034363 9477.0 137.034332 16720.0 143.049149 52065.0 145.520767 3846.0 152.070694 184636.0 152.084473 7432.0 155.04512 446225.0 160.050995 7966.0 170.892578 4131.0 175.075012 68153.0 177.054642 101775.0 178.049927 248823.0 187.039093 45088.0 190.086121 147798.0 198.148926 152145.0 201.054611 552537.0 203.070236 16561.0 204.041656 5864.0 218.081192 493203.0 219.065231 1774087.0 220.096436 7257.0 235.107544 17122.0 236.091644 235568.0 244.059967 18285.0 251.138931 738005.0 261.086761 86312.0 262.071198 52311.0 279.097321 52271.0 315.159943 9749.0 332.186127 83388.0 375.191284 4806021.0 393.201996 9015.0 416.218231 101557.0 749.374634 104166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109444 PEPMASS=373.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methylcyclohexyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCC(C)CC2)ccc1O INCHI=InChI=1S/C20H26N2O5/c1-11-4-7-14(8-5-11)27-19(24)17-12(2)21-20(25)22-18(17)13-6-9-15(23)16(10-13)26-3/h6,9-11,14,18,23H,4-5,7-8H2,1-3H3,(H2,21,22,25) INCHIAUX=CAFFMLWUOKJJOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109444 SCANS=7010 66.750977 2489.0 77.188248 2224.0 82.410744 3682.0 92.995667 2876.0 146.961319 18185.0 155.293289 2434.0 165.064789 2492.0 173.089798 2489.0 174.95636 53968.0 176.689285 2534.0 176.920685 2251.0 180.989243 3709.0 192.988647 3901.0 201.456207 2422.0 220.985138 2294.0 242.98587 30720.0 243.041992 12100.0 244.049362 17033.0 254.913971 4962.0 256.406616 2472.0 256.92926 3406.0 259.072266 5174.0 266.986542 4198.0 277.156769 2651.0 280.982605 3215.0 298.143555 2886.0 304.914581 91219.0 308.978119 17160.0 314.139862 12054.0 330.128723 4922.0 330.171631 103136.0 330.932159 3654.0 332.977142 4568.0 352.98468 5739.0 372.940155 15812.0 372.986786 14018.0 373.177338 175539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109445 PEPMASS=276.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(3-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2cccc([N+](=O)[O-])c2)C(O)=N1 INCHI=InChI=1S/C10H7N5O5/c16-8-7(9(17)12-10(18)11-8)14-13-5-2-1-3-6(4-5)15(19)20/h1-4,13H,(H2,11,12,16,17,18) INCHIAUX=GOCHZAGDEDYCSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109445 SCANS=7011 65.99807 21122.0 66.639801 2415.0 70.253273 2505.0 84.008728 18044.0 84.369499 2434.0 90.034607 2872.0 90.072807 2916.0 104.037804 11493.0 112.98555 5780.0 116.038193 4440.0 131.037643 6055.0 132.032532 29197.0 137.035385 496979.0 138.019135 3814.0 146.035782 18325.0 161.035355 233775.0 162.019333 57235.0 162.031204 459616.0 162.697174 2608.0 181.896484 4569.0 187.026154 4158.0 187.931503 2614.0 189.041519 56339.0 190.038696 2976.0 201.029144 4118.0 207.931442 11506.0 218.031235 4194.0 229.875153 10997.0 233.031311 160664.0 233.057816 5182.0 247.888977 2953.0 248.031509 28612.0 276.03714 1812251.0 303.496155 3285.0 394.808044 3205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109446 PEPMASS=278.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[(3-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2cccc([N+](=O)[O-])c2)C(O)=N1 INCHI=InChI=1S/C10H7N5O5/c16-8-7(9(17)12-10(18)11-8)14-13-5-2-1-3-6(4-5)15(19)20/h1-4,13H,(H2,11,12,16,17,18) INCHIAUX=GOCHZAGDEDYCSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109446 SCANS=7012 51.923592 2253.0 65.039009 4185.0 69.454269 2751.0 73.958076 3599.0 80.049759 50393.0 82.02903 2905.0 82.559196 2415.0 88.329781 2514.0 91.042183 2928.0 92.037033 5732.0 92.049583 15956.0 93.044678 3135.0 104.291977 3134.0 106.029221 2726.0 107.036789 3410.0 108.044273 43952.0 109.052032 3044.0 110.047508 10885.0 110.059937 21585.0 116.036072 3364.0 134.047226 16475.0 137.034378 90174.0 138.042328 1183845.0 149.034302 11349.0 150.042831 4363.0 161.057571 5159.0 164.044739 22457.0 164.089951 3451.0 167.438934 2775.0 175.03833 4104.0 177.028992 10169.0 182.427521 2561.0 189.037949 32939.0 190.02417 37974.0 192.040283 61402.0 202.025192 4997.0 208.035233 82729.0 213.922821 12105.0 216.027893 3488.0 217.035675 15059.0 218.042679 3377.0 231.933182 3273.0 232.058807 222236.0 233.029877 28141.0 235.046341 21370.0 236.029739 68928.0 236.937668 4936.0 260.041321 26290.0 278.051636 1357298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109447 PEPMASS=371.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dimethylphenyl)sulfonyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 INCHI=InChI=1S/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23) INCHIAUX=PQDKVOGGOLWGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109447 SCANS=7013 63.962002 194082.0 72.004929 3729.0 72.008774 68603.0 92.324127 3288.0 92.382103 4184.0 116.050392 30329.0 118.661118 3868.0 121.065582 15651.0 142.065872 220538.0 148.386871 3111.0 149.060333 3303.0 157.982758 3222.0 165.03566 3331.0 166.924576 5652.0 169.032578 3491768.0 184.043396 280360.0 186.055756 175169.0 210.059952 6266.0 240.55571 4259.0 244.664627 3428.0 263.155121 4428.0 266.987274 13781.0 286.992432 6469.0 310.976593 3591.0 369.242065 4186.0 371.106995 5298178.0 372.08548 6300.0 372.936493 3819.0 372.990204 4507.0 553.859924 3551.0 693.482361 3856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109448 PEPMASS=373.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dimethylphenyl)sulfonyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 INCHI=InChI=1S/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23) INCHIAUX=PQDKVOGGOLWGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109448 SCANS=7014 66.738182 2760.0 68.707207 3029.0 73.949211 4069.0 84.285988 3299.0 85.647133 3183.0 87.153427 3657.0 93.453934 3440.0 105.069778 34828.0 118.065063 53176.0 120.05674 12545.0 123.080353 32329.0 130.065079 255206.0 131.072266 14821.0 132.080734 79479.0 133.075958 7503.0 136.201782 3293.0 138.067184 4072.0 142.065216 13603.0 143.073196 4700.0 144.044434 4320.0 144.08075 145806.0 146.059998 788334.0 153.036789 4030.0 157.075958 487051.0 158.083817 1471822.0 159.091599 896426.0 160.075516 13059.0 169.032272 13743.0 170.05983 66371.0 188.070465 2998106.0 203.081161 96449.0 204.089462 5366.0 327.115662 1637626.0 355.115021 4670.0 356.095642 5358.0 357.059692 4648.0 358.062286 4529.0 372.080933 178573.0 373.122894 759550.0 374.097717 6896.0 461.645294 3425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109449 PEPMASS=395.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dimethylphenyl)sulfonyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 INCHI=InChI=1S/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23) INCHIAUX=PQDKVOGGOLWGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109449 SCANS=7015 53.594551 2468.0 61.94389 2824.0 104.273216 3680.0 137.085037 2985.0 157.956818 3382.0 173.507385 2673.0 182.057693 9179.0 208.041367 4045.0 210.05365 11683.0 263.26535 3115.0 264.02948 3659.0 349.047577 3622.0 395.103424 3179466.0 397.138306 3128.0 413.111389 9681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109450 PEPMASS=743.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dimethylphenyl)sulfonyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 INCHI=InChI=1S/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23) INCHIAUX=PQDKVOGGOLWGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109450 SCANS=7016 113.240173 4333.0 116.050362 8814.0 121.065437 9794.0 122.632408 4688.0 135.036407 5427.0 142.065994 173717.0 169.032578 2507642.0 184.04335 152505.0 186.055771 135342.0 207.99469 10522.0 208.014832 8972.0 284.90094 4447.0 371.106995 6811068.0 372.082367 8198.0 372.991486 6596.0 409.079437 33593.0 449.101959 4176.0 464.891815 4575.0 503.101257 6250.0 573.124756 8263.0 590.149475 25397.0 743.212646 146573.0 1522.555054 5096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109451 PEPMASS=364.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1,2-dimethylindol-3-yl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)CSc2nc(O)c3ccccc3n2)c2ccccc2n1C INCHI=InChI=1S/C20H17N3O2S/c1-12-18(14-8-4-6-10-16(14)23(12)2)17(24)11-26-20-21-15-9-5-3-7-13(15)19(25)22-20/h3-10H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PJDSKMDZRFBUMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109451 SCANS=7017 77.03936 4278.0 131.072937 3956.0 132.044296 455473.0 133.159103 2974.0 144.080612 16701.0 146.096313 995195.0 150.054657 68779.0 157.953918 3924.0 158.096222 196505.0 172.07547 138613.0 186.091248 45089.0 190.068497 20684.0 191.027084 336949.0 219.022003 2206518.0 252.73877 3050.0 346.099609 12432.0 364.110687 326922.0 364.21759 16274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109452 PEPMASS=362.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(1,2-dimethylindol-3-yl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)CSc2nc(O)c3ccccc3n2)c2ccccc2n1C INCHI=InChI=1S/C20H17N3O2S/c1-12-18(14-8-4-6-10-16(14)23(12)2)17(24)11-26-20-21-15-9-5-3-7-13(15)19(25)22-20/h3-10H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PJDSKMDZRFBUMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109452 SCANS=7018 57.975269 18204.0 66.744492 3164.0 69.987968 2702.0 73.955002 3803.0 76.814781 2588.0 104.287773 3967.0 115.956383 2642.0 145.040909 31931.0 159.056274 75528.0 161.03569 787853.0 176.021484 2960.0 177.012711 245671.0 185.400497 3797.0 189.012787 4807.0 190.020676 1002082.0 191.028519 1017273.0 200.053436 6570.0 208.85759 11675.0 217.007935 19496.0 243.056519 4534.0 287.10614 3473.0 288.114258 162669.0 302.130371 34506.0 328.109283 24437.0 362.097168 2133375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109453 PEPMASS=386.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1,2-dimethylindol-3-yl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)CSc2nc(O)c3ccccc3n2)c2ccccc2n1C INCHI=InChI=1S/C20H17N3O2S/c1-12-18(14-8-4-6-10-16(14)23(12)2)17(24)11-26-20-21-15-9-5-3-7-13(15)19(25)22-20/h3-10H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PJDSKMDZRFBUMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109453 SCANS=7019 64.202927 2294.0 66.307564 2312.0 82.385429 2633.0 101.369293 2537.0 101.847458 2494.0 107.048691 3094.0 118.639709 2328.0 119.379547 2493.0 144.080978 3032.0 172.075592 124692.0 172.091858 4271.0 181.056473 2565.0 186.092239 4675.0 213.008987 28263.0 241.003769 176414.0 298.73587 2681.0 302.367584 2709.0 328.494232 2695.0 335.165131 2724.0 386.092743 2211275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109454 PEPMASS=540.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br INCHI=InChI=1S/C28H30BrNO5/c1-17-24(27(32)35-13-12-34-19-8-6-5-7-9-19)25(18-10-11-23(33-4)20(29)14-18)26-21(30-17)15-28(2,3)16-22(26)31/h5-11,14,25,30H,12-13,15-16H2,1-4H3 INCHIAUX=VSHCMWFKVGZKHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109454 SCANS=7020 82.395126 4557.0 87.084541 5337.0 90.742844 4528.0 130.051376 4247.0 136.197571 5189.0 150.055099 5922.0 155.584641 4405.0 167.936829 4783.0 178.049774 193067.0 178.066559 9535.0 189.115677 10210.0 195.812729 5461.0 196.612137 5564.0 204.065872 29339.0 204.101532 6731.0 207.747467 4774.0 207.766678 24444.0 216.101807 167409.0 217.144943 38322.0 221.103439 63557.0 234.112091 2435715.0 236.423401 4639.0 260.126923 16979.0 271.077576 19392.0 285.091888 26609.0 298.060699 17505.0 316.072906 6477597.0 354.169342 10750549.0 372.135376 8881384.0 402.069153 285282.0 405.254242 5122.0 408.099304 21367.0 420.058044 6934.0 422.115509 9917.0 434.117584 7328.0 436.092102 26701.0 440.142517 10682.0 466.140808 717784.0 484.13324 40253.0 540.133301 1001603.0 540.210938 134346.0 597.400757 4266.0 893.460388 4642.0 1035.032104 5980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109455 PEPMASS=538.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br INCHI=InChI=1S/C28H30BrNO5/c1-17-24(27(32)35-13-12-34-19-8-6-5-7-9-19)25(18-10-11-23(33-4)20(29)14-18)26-21(30-17)15-28(2,3)16-22(26)31/h5-11,14,25,30H,12-13,15-16H2,1-4H3 INCHIAUX=VSHCMWFKVGZKHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109455 SCANS=7021 78.918678 161596.0 79.993607 4316.0 81.034317 19138.0 82.005852 7083.0 82.405327 4911.0 87.143829 4482.0 89.209717 4406.0 92.384567 5319.0 93.034576 2052906.0 95.01387 29588.0 96.993103 11778.0 97.029297 44321.0 98.000847 8384.0 99.008629 7422.0 107.051018 6790.0 109.02948 37802.0 110.001068 77632.0 112.988007 10705.0 120.993149 9165.0 123.008667 16829.0 124.987869 20839.0 125.024544 95827.0 125.995979 118898.0 126.325623 4729.0 129.975372 36033.0 137.024597 195452.0 137.060852 9445.0 137.996002 127129.0 138.03241 8668.0 139.00386 31971.0 140.011658 9594.0 141.019165 72192.0 149.048447 61242.0 153.019409 177545.0 153.055847 172896.0 153.069839 5557.0 153.99086 67922.0 155.034668 39106.0 157.985397 6177.0 158.061356 32877.0 164.003174 12317.0 167.035522 4711.0 167.071518 9740.0 168.042755 147112.0 169.01445 32762.0 181.038498 33751.0 188.107895 11052.0 206.118637 361636.0 209.081177 7117.0 211.060883 11286.0 226.051147 6275.0 237.140305 9133.0 245.105133 8684.0 252.05896 59362.0 254.038834 28876.0 256.521545 5360.0 258.113678 276183.0 259.042572 8313.0 265.950165 8550.0 268.05307 53433.0 269.062775 6300.0 270.069275 1119717.0 272.049469 36848.0 272.128967 5837.0 273.056519 58577.0 283.082123 10335.0 284.048218 28162.0 284.090057 9660.0 285.057098 6730.0 296.04834 25824.0 298.028015 24738.0 298.10907 25922.0 300.118927 29364.0 301.055084 5867.0 312.124817 7604.0 313.050476 50020.0 314.059082 248987.0 314.095886 15759.0 315.076019 10259.0 326.130951 46006.0 338.106049 5764.0 341.123993 5447.0 342.131134 46359.0 345.041809 7108.0 352.117676 15644.0 352.156799 45002.0 355.098328 152792.0 355.144623 9207.0 356.15094 194521.0 357.158081 105151.0 365.128479 9810.0 368.108154 8463.0 370.121765 1529535.0 370.161621 56521.0 375.06781 25930.0 376.074738 30144.0 384.144318 19024.0 386.138611 10507.0 389.086975 6848.0 390.089935 82913.0 391.060669 49680.0 392.069672 69630.0 398.162018 6107.0 400.057098 24442.0 401.927979 7543.0 402.054108 33904.0 403.059814 7572.0 404.070587 24166.0 406.085114 639927.0 407.093323 334544.0 408.100067 27881.0 418.083313 6387.0 419.056183 37312.0 420.102753 77606.0 421.110535 31477.0 422.116638 801395.0 434.08017 321749.0 438.147675 73241.0 444.082581 25700.0 448.098694 29168.0 449.096863 36214.0 450.149902 9219.0 464.126984 197744.0 465.132111 6941.0 476.130219 53085.0 477.134277 47618.0 478.143433 24645.0 479.14502 8868.0 480.164551 6923.0 482.136017 35392.0 492.158356 280295.0 493.129089 68387.0 494.172729 64407.0 508.153015 692652.0 522.16687 11723.0 523.177551 250743.0 534.960999 28532.0 538.123352 2348753.0 538.201416 26126848.0 541.471924 27406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109456 PEPMASS=562.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br INCHI=InChI=1S/C28H30BrNO5/c1-17-24(27(32)35-13-12-34-19-8-6-5-7-9-19)25(18-10-11-23(33-4)20(29)14-18)26-21(30-17)15-28(2,3)16-22(26)31/h5-11,14,25,30H,12-13,15-16H2,1-4H3 INCHIAUX=VSHCMWFKVGZKHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109456 SCANS=7022 82.387207 4756.0 86.935249 3739.0 92.364059 4591.0 104.269707 5980.0 108.987503 4238.0 207.662613 25249.0 242.104309 4787.0 294.064972 122191.0 303.226318 5375.0 312.075226 42053.0 338.054871 165617.0 394.700165 4665.0 404.065369 15192.0 506.13324 148197.0 546.094055 8116.0 547.094177 19404.0 558.67157 5332.0 562.116699 19106044.0 562.197754 2831714.0 565.591187 7968.0 580.209839 17258.0 603.228821 120517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109457 PEPMASS=574.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br INCHI=InChI=1S/C28H30BrNO5/c1-17-24(27(32)35-13-12-34-19-8-6-5-7-9-19)25(18-10-11-23(33-4)20(29)14-18)26-21(30-17)15-28(2,3)16-22(26)31/h5-11,14,25,30H,12-13,15-16H2,1-4H3 INCHIAUX=VSHCMWFKVGZKHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109457 SCANS=7023 80.916779 4404.0 82.39711 3364.0 83.852943 2673.0 93.034492 406204.0 126.925636 2775.0 206.467834 3352.0 257.952209 3677.0 270.071808 4442.0 352.156219 15891.0 370.122864 13898.0 390.056061 3720.0 400.056335 6998.0 422.115265 3146.0 436.057983 3722.0 444.080109 3252.0 508.153687 3953.0 538.123291 1009333.0 538.20343 256527.0 556.118896 17906.0 574.095947 65504.0 574.183289 15671.0 962.233093 3716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109458 PEPMASS=327.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-hydroxy-3-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxyla te CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(O)c(OC)c1)O2 INCHI=InChI=1S/C18H14O6/c1-22-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18(21)23-2)4-6-14(12)24-16/h3-9,19H,1-2H3/b16-8- INCHIAUX=FRGQUTFBRMOBND-PXNMLYILSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109458 SCANS=7024 79.48658 3496.0 90.493752 3387.0 92.397217 4875.0 98.984299 43508.0 100.24752 3024.0 121.06456 5998.0 123.043968 59943.0 134.036087 148107.0 135.044205 5180.0 149.059692 20326.0 151.038498 7755.0 152.06221 3717.0 165.018188 49106.0 165.069534 4014.0 167.085266 19437.0 174.992081 21612.0 175.038834 19057.0 178.077087 5088.0 179.033768 412002.0 179.085236 13456.0 180.055939 5668.0 189.054138 5844.0 192.056885 7416.0 193.064728 6041.0 194.073242 3870.0 195.080093 30708.0 197.043198 3588.0 205.04921 108928.0 208.051865 12384.0 218.057632 33688.0 221.061356 4452.0 222.068817 6005.0 223.075455 45551.0 224.0466 4842.0 225.053177 3961.0 225.725433 4022.0 227.107559 5284.0 235.038651 12030.0 236.046509 33780.0 237.054108 3729.0 239.069366 51720.0 240.077362 18295.0 249.054092 4095.0 250.061935 3704.0 250.999222 4476.0 251.07019 27532.0 252.041122 12688.0 253.047974 13196.0 255.066849 23795.0 256.071564 19326.0 263.033417 22171.0 263.064392 3965.0 266.056 6464.0 267.064789 602963.0 268.07254 22804.0 271.096375 7240.0 279.063782 3781.0 280.03476 14761.0 280.067719 3462.0 281.044708 19164.0 281.080109 17107.0 283.062805 4224.0 284.031036 67759.0 284.067322 45616.0 290.921906 3566.0 294.052216 12808.0 295.059723 678383.0 298.046875 50236.0 299.088593 23139.0 309.075989 24010.0 310.07663 5635.0 311.054504 144894.0 312.062256 656135.0 316.058289 6567.0 326.075073 6026.0 327.085754 8192203.0 328.618683 4239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109459 PEPMASS=325.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-hydroxy-3-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxyla te CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(O)c(OC)c1)O2 INCHI=InChI=1S/C18H14O6/c1-22-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18(21)23-2)4-6-14(12)24-16/h3-9,19H,1-2H3/b16-8- INCHIAUX=FRGQUTFBRMOBND-PXNMLYILSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109459 SCANS=7025 50.185379 2289.0 50.972858 2227.0 60.557369 2693.0 68.995491 2316.0 92.409187 2716.0 96.898468 2306.0 102.073853 2835.0 104.318573 3619.0 125.568939 2341.0 132.0215 23756.0 151.0392 3712.0 174.956451 5468.0 192.98941 2947.0 209.379349 9627.0 254.986526 3221.0 258.982269 3057.0 266.059326 3847.0 280.983307 5911.0 282.053467 73284.0 293.046021 5579.0 304.983154 272219.0 310.048431 640102.0 324.98764 147744.0 325.071808 1135334.0 426.389374 2990.0 593.2948 2681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109460 PEPMASS=339.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST077167 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCCN4CCC5(c6ccccc6NC15CC2)C43 INCHI=InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3 INCHIAUX=IYLRRIUNGGQRTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109460 SCANS=7026 52.63303 10284.0 58.065552 17159.0 63.99197 10254.0 64.052696 10989.0 66.428368 9697.0 66.741913 12009.0 70.065948 11469.0 82.395844 11198.0 82.936737 10155.0 87.043991 55697.0 92.374237 11797.0 96.080597 17776.0 110.09581 37024.0 124.111572 22102.0 127.606682 10114.0 136.112381 14349.0 156.080582 14081.0 168.081619 11698.0 182.096207 19761.0 194.098511 15499.0 196.112259 128323.0 197.107086 413882.0 202.087097 20815.0 208.111786 23385.0 209.482544 15220.0 209.501328 14012.0 222.127121 67831.0 225.138306 1401203.0 236.142242 22233.0 251.153824 64131.0 253.168579 25798.0 279.148285 71837.0 279.184662 106967.0 280.191315 16903.0 307.178436 525743.0 308.163208 39879.0 311.172852 99656.0 337.60141 70066.0 338.193878 22855.0 339.205963 70566488.0 340.822418 62296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109461 PEPMASS=338.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST077167 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCCN4CCC5(c6ccccc6NC15CC2)C43 INCHI=InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3 INCHIAUX=IYLRRIUNGGQRTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109461 SCANS=7027 52.403561 2739.0 58.065418 6868.0 74.163757 2671.0 75.069481 2623.0 78.434441 2818.0 89.410133 2526.0 121.630707 3491.0 122.096992 8877.0 123.099854 5620.0 134.09639 4274.0 135.099945 4668.0 166.96965 2770.0 185.402008 3228.0 220.625061 2830.0 252.157867 52865.0 264.155884 6068.0 278.173553 4596.0 305.164032 57936.0 306.167358 1120826.0 310.165009 3434.0 320.181854 12836.0 338.193573 3862434.0 339.206299 16899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109462 PEPMASS=309.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8- INCHIAUX=QFMIGYKAOSBQJF-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109462 SCANS=7028 65.998123 24963.0 73.954277 3557.0 104.524307 2729.0 104.953011 15441.0 118.657303 3011.0 126.157013 2553.0 128.470596 2519.0 131.036438 2891.0 134.024811 24982.0 136.016998 3418.0 137.024521 61249.0 140.793716 2819.0 146.023926 4705.0 148.015976 5247.0 159.032562 191129.0 160.016953 54806.0 160.040329 87199.0 170.024277 13962.0 174.056015 156948.0 177.820801 2522.0 186.019669 22612.0 187.027573 189006.0 200.366913 2862.0 204.989838 27008.0 224.996323 19722.0 227.058273 4522.0 242.081894 9776.0 242.987732 4480.0 250.050751 6157.0 251.058899 14412.0 252.055161 2939.0 293.057404 48921.0 294.06485 576956.0 309.088318 2815535.0 356.703247 2927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109463 PEPMASS=311.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8- INCHIAUX=QFMIGYKAOSBQJF-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109463 SCANS=7029 56.71748 2947.0 60.542099 2680.0 63.116581 2757.0 82.39119 3154.0 108.044128 44022.0 109.051598 13885.0 110.060349 54770.0 114.034027 15276.0 120.044373 19484.0 125.059517 3270.0 135.055038 35207.0 136.03923 5105.0 136.192795 4530.0 140.530792 3854.0 142.028778 49958.0 144.044342 43348.0 145.028198 47879.0 146.136017 3759.0 147.043884 4184.0 147.067612 4404.0 148.075485 12450.0 152.070602 67582.0 160.039108 15367.0 160.19281 3372.0 161.046982 14866.0 162.05452 7064.0 170.023514 1201403.0 172.039185 3957.0 174.054855 13876.0 175.039001 6262.0 176.070419 85893.0 177.053925 40252.0 187.050018 165430.0 187.068893 6574.0 188.033844 37935.0 189.065567 4866.0 202.049683 1104251.0 203.053192 13991.0 211.04985 60900.0 220.060394 20208.0 223.086029 6513.0 226.073227 7119.0 236.071625 3847.0 237.065079 3675.0 240.088623 12428.0 244.096573 197398.0 250.072952 21512.0 251.081299 182627.0 257.091339 27716.0 261.065216 5222.0 266.080383 76620.0 267.075989 16403.0 268.08316 26134.0 269.090881 17335.0 278.068207 20799.0 279.076416 147774.0 281.095276 3416.0 283.107422 202156.0 293.091431 42442.0 294.07724 5553.0 295.072571 28874.0 296.079437 25040.0 299.709412 3569.0 311.102051 5425301.0 312.532196 3468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109464 PEPMASS=310.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8- INCHIAUX=QFMIGYKAOSBQJF-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109464 SCANS=7030 51.771339 2169.0 62.495869 2300.0 84.959587 3622.0 104.282143 3993.0 105.470657 2609.0 109.052254 250699.0 110.036507 3291.0 142.028442 2568.0 145.771271 2506.0 170.02359 234209.0 187.049927 3529.0 202.049744 449382.0 211.049942 11183.0 215.705521 2085.0 286.919525 3362.0 289.692963 2483.0 309.086609 64825.0 310.094269 417527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109465 PEPMASS=262.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C10H9Cl2NO3/c1-16-9(14)5-13-10(15)6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,13,15) INCHIAUX=GXJPXWMIOFURQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109465 SCANS=7031 51.181301 3247.0 52.53907 2973.0 59.673309 2797.0 65.529877 2796.0 66.741013 2784.0 82.140083 2899.0 84.984207 24837.0 90.976593 5120.0 108.763344 2707.0 108.984756 5544.0 112.978989 3216.0 120.960213 11003.0 144.960617 12697.0 158.975922 5083.0 172.369064 3003.0 172.955307 4880143.0 185.987488 5789.0 190.965775 23634.0 201.98172 630144.0 215.997589 30355.0 219.991928 54136.0 229.976501 903400.0 243.991898 94210.0 262.002747 300215.0 262.180817 5816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109466 PEPMASS=259.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C10H9Cl2NO3/c1-16-9(14)5-13-10(15)6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,13,15) INCHIAUX=GXJPXWMIOFURQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109466 SCANS=7032 50.422352 2139.0 61.987942 2631.0 71.812843 2579.0 76.427383 2210.0 81.499451 2275.0 85.504402 2221.0 91.849861 2545.0 104.184441 2247.0 114.019508 32682.0 144.96138 20116.0 152.923721 2612.0 154.006897 17491.0 163.951538 2717.0 163.991302 3742.0 169.913208 2757.0 183.972702 306927.0 191.945847 14713.0 199.967941 23943.0 227.962646 1269130.0 259.988586 300685.0 260.013458 4252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109467 PEPMASS=305.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C10H9Cl2NO3/c1-16-9(14)5-13-10(15)6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,13,15) INCHIAUX=GXJPXWMIOFURQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109467 SCANS=7033 66.531342 2190.0 89.822884 2844.0 126.032654 2248.0 132.357178 2129.0 183.973175 3000.0 220.671768 2246.0 227.962357 38520.0 233.391754 2402.0 254.729385 2428.0 259.988708 65576.0 273.710724 2392.0 277.314819 2195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109468 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC46046 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) INCHIAUX=AUYYCJSJGJYCDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109468 SCANS=7034 54.485409 4147.0 74.023933 10046.0 74.85704 5274.0 82.049477 4639.0 82.382767 5818.0 92.025749 6065.0 94.041267 6322.0 104.049408 38571.0 105.057472 5691.0 117.057297 225904.0 118.065086 63393.0 126.20813 4446.0 132.02034 24369.0 132.044113 20609.0 133.051392 5585.0 136.190399 5855.0 141.069672 5106.0 152.062256 7938.0 153.069763 5419.0 154.065414 5028.0 155.049255 6040.0 156.056488 5232.0 160.015503 124552.0 161.023209 5540.0 168.080124 20513.0 169.064087 27495.0 170.072601 33138.0 180.056458 51330.0 181.064529 29299.0 182.072235 30259.0 184.051956 453562.0 196.07608 45827.0 197.059921 353995.0 197.082733 47369.0 198.067596 985937.0 203.944046 5517.0 207.068298 25853.0 208.05159 77490.0 208.074738 20714.0 209.059799 18303.0 210.068161 128659.0 211.038925 103777.0 212.046616 177985.0 212.069672 5840.0 216.950729 168247.0 219.937973 212225.0 224.051086 16371.0 224.070557 443914.0 225.05513 92559.0 225.078186 963739.0 226.062561 220236.0 231.938324 19476.0 232.945847 222819.0 233.952362 4504.0 234.924881 115934.0 235.932419 4629.0 236.047867 40065.0 237.054672 25228.0 242.953476 33180.0 243.960815 32836.0 245.917938 12042.0 245.941711 25338.0 253.049469 68240.0 254.057297 326717.0 258.925964 6332.0 259.956848 221592.0 272.940674 8746.0 276.959229 9941.0 286.919342 88848.0 287.927582 28660.0 295.967804 25819.0 302.029572 4929.0 306.960602 110020.0 309.949524 10103.0 322.955444 123968.0 323.958588 41864.0 324.971649 467063.0 333.976959 6176.0 334.954407 71791.0 335.963623 92376.0 338.94989 58439.0 349.966248 34166.0 350.975586 172525.0 351.98291 144534.0 352.966583 80015.0 358.840942 54969.0 362.95108 107163.0 366.969238 9279.0 370.866333 22863.0 371.87439 7055.0 380.960602 92410.0 385.852905 7673.0 386.836639 24752.0 414.83429 35615.0 437.86203 76225.0 448.852722 21716.0 450.868408 695235.0 451.876099 236427.0 461.859467 66982.0 462.86795 79937.0 463.871002 8846.0 464.84726 9780.0 465.855499 189735.0 477.881012 83598.0 478.887085 1100645.0 479.869415 24759.0 489.857483 10677.0 506.85672 18486.0 507.866241 1598873.0 524.898071 5506.0 592.653076 9099.0 592.759766 301909.0 605.791748 6829986.0 634.770508 376004.0 646.81781 22522.0 651.797302 6192150.0 656.144958 5400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109469 PEPMASS=649.783 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC46046 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) INCHIAUX=AUYYCJSJGJYCDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109469 SCANS=7035 52.719059 3436.0 72.008797 258198.0 92.368988 5560.0 98.913643 4107.0 126.905083 3960944.0 136.204941 3896.0 194.721146 3589.0 207.834244 22604.0 227.028061 3692.0 350.975952 6224.0 398.837158 5026.0 448.854736 124875.0 477.88205 27713.0 505.851837 81948.0 521.866577 4505.0 522.877869 69137.0 576.770752 30315.0 632.757568 336658.0 649.783875 1687391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109470 PEPMASS=695.788 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC46046 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) INCHIAUX=AUYYCJSJGJYCDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109470 SCANS=7036 50.981251 2587.0 51.268242 2781.0 126.473503 2951.0 126.905113 62673.0 133.528625 3483.0 136.20224 3974.0 207.937088 14275.0 426.588165 3548.0 509.563599 3211.0 649.783081 68796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109471 PEPMASS=505.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,6-dimethylphenoxy)ethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-m ethylindol-3-yl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1c(C)cccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O4/c1-18-6-5-7-19(2)28(18)36-15-14-31-27(33)17-24-20(3)32(26-13-12-23(35-4)16-25(24)26)29(34)21-8-10-22(30)11-9-21/h5-13,16H,14-15,17H2,1-4H3,(H,31,33) INCHIAUX=SRNJLIPBXPQSNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109471 SCANS=7037 50.01564 8420.0 51.02338 27330.0 54.616489 3739.0 60.55024 4303.0 75.023064 7729.0 79.018013 5691.0 86.060249 60790.0 86.99971 73631.0 92.39949 5003.0 110.999763 18590.0 129.010056 21171.0 138.571503 5902.0 138.99437 8099043.0 139.420029 6673.0 149.095764 8448.0 158.287659 4285.0 160.075668 25818.0 166.122452 355083.0 174.09111 229146.0 182.036179 52014.0 183.021271 7242.0 187.086258 4866.0 201.077515 4797.0 202.086441 25738.0 203.443039 3741.0 207.240021 4054.0 208.133118 29155.0 227.118057 6222.0 229.097 26571.0 235.098816 16397.0 243.113708 29849.0 244.119934 41275.0 245.12851 8213.0 263.09314 47541.0 270.067139 163312.0 277.10788 4295.0 284.081329 5350.0 297.056793 5262.0 298.062408 116669.0 304.108521 9776.0 312.077667 1466333.0 337.072968 8182.0 340.07312 46867.0 341.105286 7364.0 349.191071 8459.0 351.168976 6513.0 365.106049 35691.0 366.114258 16793.0 383.114777 3463688.0 463.17511 19678.0 487.176971 142834.0 505.187866 5891263.0 508.232819 3882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109472 PEPMASS=527.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,6-dimethylphenoxy)ethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-m ethylindol-3-yl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1c(C)cccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O4/c1-18-6-5-7-19(2)28(18)36-15-14-31-27(33)17-24-20(3)32(26-13-12-23(35-4)16-25(24)26)29(34)21-8-10-22(30)11-9-21/h5-13,16H,14-15,17H2,1-4H3,(H,31,33) INCHIAUX=SRNJLIPBXPQSNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109472 SCANS=7038 60.552841 4049.0 86.237617 3406.0 92.399727 3605.0 96.752197 3199.0 113.985901 3644.0 174.448654 3330.0 267.110779 29794.0 405.097168 5161.0 406.106445 5136.0 495.544006 3940.0 524.054077 4986.0 527.170166 8119788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109473 PEPMASS=549.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,6-dimethylphenoxy)ethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-m ethylindol-3-yl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1c(C)cccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O4/c1-18-6-5-7-19(2)28(18)36-15-14-31-27(33)17-24-20(3)32(26-13-12-23(35-4)16-25(24)26)29(34)21-8-10-22(30)11-9-21/h5-13,16H,14-15,17H2,1-4H3,(H,31,33) INCHIAUX=SRNJLIPBXPQSNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109473 SCANS=7039 71.97802 2416.0 82.63839 2569.0 104.654617 2700.0 107.584511 2508.0 121.065498 182726.0 146.793823 2416.0 150.982544 3276.0 154.990128 99117.0 161.908249 2490.0 215.829254 3265.0 235.402252 2862.0 243.115738 3764.0 321.922699 2737.0 365.186829 108127.0 503.173096 23516.0 548.979248 16369.0 549.176758 37245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109474 PEPMASS=539.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,6-dimethylphenoxy)ethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-m ethylindol-3-yl}acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1c(C)cccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O4/c1-18-6-5-7-19(2)28(18)36-15-14-31-27(33)17-24-20(3)32(26-13-12-23(35-4)16-25(24)26)29(34)21-8-10-22(30)11-9-21/h5-13,16H,14-15,17H2,1-4H3,(H,31,33) INCHIAUX=SRNJLIPBXPQSNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109474 SCANS=7040 65.136902 3456.0 66.472778 2874.0 66.75869 2796.0 70.238403 2294.0 82.417213 2687.0 92.397057 3716.0 121.066071 4356.0 150.919571 2595.0 154.971024 2481.0 156.987778 10201.0 157.022293 2833.0 324.662323 2504.0 343.442383 2470.0 454.974915 3337.0 538.981323 13516.0 539.151367 91239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109475 PEPMASS=444.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-7-9-18(10-8-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)17-6-4-5-15(2)11-17/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LJYVIIODZASOFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109475 SCANS=7041 50.25473 2691.0 69.033768 13079.0 92.157097 2609.0 93.232643 3232.0 117.069588 3444.0 118.064941 303321.0 186.091125 3143673.0 227.118103 13417.0 259.06427 253261.0 342.467346 3491.0 380.384308 3485.0 444.147919 1907913.0 464.779236 3228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109476 PEPMASS=466.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-7-9-18(10-8-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)17-6-4-5-15(2)11-17/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LJYVIIODZASOFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109476 SCANS=7042 55.815849 2883.0 59.594429 3079.0 69.688782 2556.0 104.281151 4414.0 104.795174 2973.0 118.064934 56658.0 118.647491 2884.0 135.272583 2888.0 141.213242 3437.0 186.091125 334381.0 264.344788 2570.0 279.030182 82899.0 280.038086 89544.0 280.071198 4846.0 281.046295 215900.0 287.969604 2970.0 466.130188 2740748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109477 PEPMASS=442.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-7-9-18(10-8-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)17-6-4-5-15(2)11-17/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LJYVIIODZASOFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109477 SCANS=7043 57.975201 37641.0 60.885281 2724.0 72.934319 3333.0 73.957123 2686.0 155.061996 23879.0 197.059418 31138.0 198.067505 13444.0 208.340256 2919.0 214.705887 3291.0 224.832947 2688.0 225.078262 89240.0 255.034561 81833.0 256.042786 1279347.0 257.050537 164828.0 442.134613 467205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109478 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109478 SCANS=7044 51.422031 28177.0 55.09494 31096.0 65.513718 29584.0 69.07061 724728.0 86.097038 6450192.0 90.903793 72942.0 121.978256 31711.0 122.01931 127920.0 132.102493 71390.0 140.231323 31390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109479 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109479 SCANS=7045 56.131001 64596.0 69.070602 842339.0 86.097038 15446866.0 104.287354 69940.0 132.101791 272128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109480 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109480 SCANS=7046 56.359482 22079.0 57.420559 19139.0 69.070297 532667.0 71.665192 21627.0 73.968674 19899.0 83.154259 18535.0 83.161057 22212.0 86.096672 5219059.0 90.903458 40753.0 92.901367 23259.0 94.832451 18763.0 99.003357 25265.0 114.001442 19071.0 122.019119 28953.0 132.101761 42251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109481 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109481 SCANS=7047 53.115261 2032.0 58.06506 2271.0 61.011051 4652.0 63.998039 2653.0 64.207916 2237.0 69.070213 124817.0 79.021446 2585.0 82.382301 2273.0 86.096611 1071424.0 99.002876 8208.0 122.019272 12055.0 132.101715 19236.0 136.795822 2032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109482 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109482 SCANS=7048 57.75724 2826.0 61.987881 10795.0 64.120399 2393.0 66.745888 3298.0 73.95681 2943.0 82.402069 3196.0 92.38147 2673.0 104.290337 3585.0 125.653427 3143.0 130.087296 546846.0 136.215179 3152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109483 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109483 SCANS=7049 55.16309 1779.0 61.988049 2302.0 67.349297 1918.0 75.087463 2389.0 82.399452 2360.0 82.860283 1807.0 92.382812 2086.0 102.520233 2064.0 104.294487 2112.0 128.035339 3851.0 130.05101 11295.0 130.087479 325187.0 134.620575 2288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109484 PEPMASS=310.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)O)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19) INCHIAUX=QTUHHHIOMGXNRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109484 SCANS=7050 73.952888 3049.0 81.034157 3111.0 82.005173 3336.0 95.01313 3061.0 96.992844 5660.0 97.029099 12928.0 107.049973 15290.0 110.000557 14511.0 112.987877 5405.0 118.65789 4431.0 123.008873 3793.0 123.044983 6055.0 125.025131 21053.0 125.995972 34559.0 136.988205 4542.0 137.024857 6423.0 137.06105 33609.0 137.996078 34162.0 140.011673 6117.0 141.019135 18041.0 152.047867 3807.0 153.019424 96756.0 153.055878 348780.0 153.990829 20547.0 157.971695 3381.0 167.035019 12316.0 167.071426 37676.0 168.04274 17940.0 169.013824 13589.0 180.065811 7006.0 181.050873 12339.0 188.511978 3406.0 193.03833 20051.0 208.061722 449417.0 211.061432 31585.0 221.068939 6164.0 236.092957 115329.0 250.108368 50395.0 251.116272 147973.0 251.145737 4749.0 266.139984 909492.0 310.129974 4022786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109485 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)O)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19) INCHIAUX=QTUHHHIOMGXNRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109485 SCANS=7051 53.039021 3449.0 55.05479 3130.0 55.946899 3011.0 64.576973 2920.0 69.033859 4743.0 72.077438 3099.0 72.081123 61195.0 75.044563 3741.0 79.054298 19472.0 81.034279 4192.0 81.070213 10268.0 81.150162 2762.0 82.403183 3846.0 85.438087 3363.0 97.807678 3399.0 98.036789 3206.0 109.064613 27346.0 111.080261 13099.0 113.02327 17842.0 113.059097 4506.0 122.035927 16490.0 124.052513 20703.0 124.075523 26033.0 128.046738 23307.0 139.075439 79396.0 141.018372 26511.0 141.708694 2767.0 143.070602 5944.0 151.038834 4488.0 152.046631 83715.0 156.041458 47708.0 180.042542 3224.0 184.036865 3555.0 185.081192 5320.0 189.054169 20116.0 195.064987 7117818.0 266.138245 13127.0 288.926636 12073.0 294.134521 11127.0 312.145386 75556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109486 PEPMASS=334.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)O)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19) INCHIAUX=QTUHHHIOMGXNRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109486 SCANS=7052 51.3363 2673.0 58.90871 2890.0 82.389282 3468.0 92.367706 3680.0 100.62043 2154.0 195.065292 9919.0 235.057587 58663.0 253.763718 2556.0 316.116455 3689.0 319.101105 3673.0 334.125519 2362305.0 335.708344 4180.0 352.135132 4370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109487 PEPMASS=621.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)O)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19) INCHIAUX=QTUHHHIOMGXNRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109487 SCANS=7053 50.095329 2636.0 54.722809 2512.0 57.663601 2982.0 58.075241 2791.0 75.219116 3028.0 82.403259 4471.0 92.382713 3771.0 117.39608 2896.0 118.65789 3715.0 121.347473 3467.0 124.927948 3198.0 130.038788 2928.0 137.061829 3956.0 137.223694 3068.0 138.121033 2858.0 146.977432 3217.0 153.01915 21583.0 153.056 81671.0 208.061752 82472.0 209.212097 7710.0 209.232376 4110.0 211.061172 10557.0 219.145477 3061.0 236.068832 3696.0 236.092957 32243.0 250.108765 12482.0 251.116043 52705.0 266.140106 162570.0 310.130035 1555332.0 329.58728 2938.0 629.848022 3685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109488 PEPMASS=276.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methyl-2-(trichloromethyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1 INCHI=InChI=1S/C11H7Cl3O2/c1-6-2-3-9-7(4-6)8(15)5-10(16-9)11(12,13)14/h2-5H,1H3 INCHIAUX=IQYSTSHQRRVQGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109488 SCANS=7054 57.70042 2739.0 58.126179 2449.0 62.962158 2710.0 73.949463 3166.0 75.668571 3040.0 83.606461 2800.0 84.959641 4050.0 135.044434 3628.0 168.236908 2596.0 180.535675 3388.0 212.946243 12804.0 212.986694 173031.0 220.968552 4947.0 225.013031 3796.0 230.882141 6259.0 230.95755 6934.0 240.982056 6471.0 241.989258 1813283.0 245.930923 3099.0 248.963623 17270.0 276.95813 4395699.0 277.175903 14681.0 290.989838 3038.0 317.984863 10694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109489 PEPMASS=367.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C21H22N2O4/c1-13-17(18-12-16(26-2)8-9-19(18)23-13)10-11-22-20(24)14-4-6-15(7-5-14)21(25)27-3/h4-9,12,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=MLBPVSCKTADTNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109489 SCANS=7055 55.581539 3516.0 60.543968 3379.0 74.60183 3057.0 91.054192 3977.0 107.239838 3024.0 118.667686 4276.0 129.069489 4065.0 131.084106 3502.0 131.9646 4348.0 135.044128 5356.0 140.061844 4010.0 143.072739 4652.0 144.080917 5415.0 145.088211 6502.0 147.080475 6324.0 156.080566 7140.0 157.088699 70248.0 158.059845 4537.0 158.096481 35046.0 160.075699 4855.0 161.126129 4252.0 162.090958 19549.0 163.038681 291101.0 164.042618 4325.0 172.075775 5964.0 173.083344 380010.0 174.090454 14085.0 175.093704 4936.0 176.108276 4090.0 186.091858 4755.0 187.100082 30194.0 187.443085 5502.0 188.106735 10319107.0 188.774261 5974.0 206.080811 225098.0 237.405701 3774.0 278.11615 4544.0 302.663452 3546.0 305.127838 15232.0 317.102753 5298.0 332.127441 72697.0 349.154388 18818.0 350.085541 3817.0 350.098389 4170.0 350.137756 344871.0 353.148499 147281.0 367.164612 2910736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109490 PEPMASS=389.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C21H22N2O4/c1-13-17(18-12-16(26-2)8-9-19(18)23-13)10-11-22-20(24)14-4-6-15(7-5-14)21(25)27-3/h4-9,12,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=MLBPVSCKTADTNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109490 SCANS=7056 68.940224 2871.0 88.440247 2800.0 93.664253 3167.0 104.297897 2859.0 131.82428 2686.0 159.477448 3011.0 201.491058 2973.0 209.313583 5644.0 323.795685 3288.0 330.136902 5265.0 374.123383 14227.0 387.168365 4339.0 389.146637 5886453.0 391.138947 4995.0 396.167145 3043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109491 PEPMASS=365.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C21H22N2O4/c1-13-17(18-12-16(26-2)8-9-19(18)23-13)10-11-22-20(24)14-4-6-15(7-5-14)21(25)27-3/h4-9,12,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=MLBPVSCKTADTNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109491 SCANS=7057 57.685291 2498.0 66.765373 2838.0 92.411011 3286.0 104.322121 2840.0 121.029121 15602.0 151.986481 2585.0 158.06105 3598.0 174.055878 34757.0 178.050781 371072.0 186.055176 3265.0 191.059525 15902.0 216.125259 3262.0 223.048279 40265.0 256.621918 3046.0 321.161285 15865.0 344.983582 3270.0 350.127228 60536.0 365.151123 1425018.0 367.701538 2678.0 386.244354 2831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109492 PEPMASS=411.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C21H22N2O4/c1-13-17(18-12-16(26-2)8-9-19(18)23-13)10-11-22-20(24)14-4-6-15(7-5-14)21(25)27-3/h4-9,12,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=MLBPVSCKTADTNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109492 SCANS=7058 63.377991 2192.0 69.449463 2438.0 73.978104 2774.0 100.563553 2725.0 112.985321 14693.0 118.694908 3428.0 138.927429 2458.0 140.576996 2367.0 178.050674 41533.0 193.496857 2240.0 194.87355 2210.0 197.7892 2758.0 206.897568 13962.0 223.047791 4200.0 225.416946 2314.0 274.883667 18957.0 342.870239 4405.0 350.12738 4429.0 365.150146 290562.0 392.963654 3491.0 410.981934 12365.0 411.238312 9273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109493 PEPMASS=347.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=YGPNQBCIJMCYPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109493 SCANS=7059 52.8046 2510.0 63.650299 2960.0 66.742104 3191.0 72.911781 2729.0 81.061142 3123.0 84.959869 3637.0 117.06945 12332.0 130.06514 19687.0 131.085251 6619.0 132.080643 7296.0 134.699921 3972.0 141.069672 3982.0 143.073074 112576.0 156.080872 129444.0 157.088837 14434.0 157.582672 5278.0 158.096451 6865985.0 158.613586 4077.0 172.099258 56139.0 172.955399 92634.0 174.091202 3464.0 174.95253 230463.0 215.997665 133083.0 281.122162 3345.0 312.035217 7287.0 314.508057 4370.0 326.517761 7098.0 330.045654 52372.0 335.492828 7578.0 347.071838 1366060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109494 PEPMASS=345.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=YGPNQBCIJMCYPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109494 SCANS=7060 57.468071 2722.0 92.391991 3875.0 104.238838 2960.0 104.30336 4045.0 118.676201 3760.0 130.066101 10145.0 141.300003 3110.0 144.961594 47404.0 187.967499 1698997.0 188.952057 3066.0 199.087616 17452.0 278.985657 4178.0 280.982849 84020.0 304.982056 20315.0 316.985413 6738.0 324.987946 12591.0 343.383514 4439.0 344.97937 104016.0 345.057068 3839716.0 349.570618 2931.0 511.367401 3548.0 566.674011 3044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109495 PEPMASS=391.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=YGPNQBCIJMCYPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109495 SCANS=7061 50.078011 2764.0 51.754581 2157.0 57.5201 2090.0 82.4123 3320.0 85.717102 2433.0 88.045349 2135.0 89.407539 2186.0 104.301857 2799.0 118.670471 3452.0 136.037125 2737.0 136.227646 3181.0 144.962341 3936.0 146.961273 2706.0 148.709091 2136.0 150.188965 2945.0 166.672256 2515.0 168.98996 14468.0 174.955765 8688.0 185.236908 2256.0 187.967697 139322.0 192.989731 10149.0 209.127502 6013.0 220.984955 4843.0 242.986679 3083.0 254.986938 13148.0 266.986938 5136.0 286.993805 4024.0 304.983551 49120.0 306.999115 2668.0 322.886658 4983.0 324.990967 3032.0 342.980743 4216.0 345.056885 580133.0 346.976715 3739.0 370.974182 59292.0 390.980804 158585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109496 PEPMASS=369.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=YGPNQBCIJMCYPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109496 SCANS=7062 62.06057 4872.0 66.201668 2649.0 66.745087 3408.0 73.954811 2857.0 76.075943 13283.0 81.07 14081.0 84.081017 6767.0 89.552147 2705.0 92.38192 4063.0 101.43206 2963.0 102.091148 13773.0 116.10701 71368.0 123.116837 38471.0 143.072922 7139.0 144.077332 3627.0 158.096405 104531.0 159.099609 29605.0 178.050949 2973.0 283.263245 42731.0 316.211365 34364.0 340.320648 44114.0 368.543732 160677.0 369.052307 3737550.0 369.305115 510067.0 369.540863 58273.0 369.806854 5788.0 390.778046 3591.0 405.026642 23014.0 406.028625 11718.0 407.025177 21887.0 408.022339 4332.0 410.080841 17384.0 423.034332 13669.0 425.026855 4430.0 438.321503 3870.0 455.3479 4640.0 540.425293 4744.0 639.780945 3046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109497 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc2ccc(O)cc2c1C(=O)O INCHI=InChI=1S/C10H8O4/c1-5-9(10(12)13)7-4-6(11)2-3-8(7)14-5/h2-4,11H,1H3,(H,12,13) INCHIAUX=PMQFCQKIRJLFAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109497 SCANS=7063 53.657951 2420.0 64.602463 2599.0 65.0392 10945.0 66.750542 4159.0 67.018532 4866.0 68.997833 14412.0 71.013367 4659.0 73.958267 2652.0 79.054947 6618.0 81.034477 25934.0 82.409363 2899.0 87.925056 10614.0 89.039711 3176.0 91.055367 4225.0 93.034477 19468.0 95.01371 21479.0 95.050041 21282.0 96.993057 59790.0 99.008789 14195.0 102.047478 26061.0 102.948708 155218.0 103.055328 117526.0 103.920181 39640.0 105.034363 6393.0 107.013748 3462.0 107.050301 52893.0 108.021751 81765.0 109.029419 51105.0 111.008438 10626.0 111.03949 2867.0 117.034554 38859.0 119.05011 130724.0 121.029312 23345.0 122.037338 3380.0 123.045052 85360.0 126.086823 2849.0 129.034698 5765.0 133.029495 62757.0 135.044968 11986.0 136.01709 4113.0 142.993011 4616.0 145.029541 22627.0 146.03746 87062.0 146.898834 4379.0 146.938599 113477.0 147.045181 4400003.0 151.040237 18807.0 161.024399 121856.0 162.893723 14841.0 170.987854 6888.0 179.035065 1201417.0 181.039108 3753.0 191.03511 487214.0 210.77565 4451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109498 PEPMASS=383.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc2ccc(O)cc2c1C(=O)O INCHI=InChI=1S/C10H8O4/c1-5-9(10(12)13)7-4-6(11)2-3-8(7)14-5/h2-4,11H,1H3,(H,12,13) INCHIAUX=PMQFCQKIRJLFAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109498 SCANS=7064 60.429901 3143.0 103.92086 3070.0 104.29641 3260.0 146.037399 3086.0 147.045166 57214.0 179.035202 11381.0 191.035019 140620.0 211.263443 3290.0 262.218475 2370.0 280.970551 2946.0 293.182648 2461.0 336.963959 3854.0 337.966217 9127.0 382.966461 27253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109499 PEPMASS=384.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=RXKLYNPCLVNOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109499 SCANS=7065 50.568668 3185.0 68.852821 3195.0 78.018387 3016.0 84.985878 3370.0 92.390549 4175.0 95.392799 3223.0 104.299637 4381.0 137.045654 5049.0 149.044739 4203.0 150.053146 6149.0 151.049454 3678.0 151.060776 24887.0 162.054138 4458.0 163.061417 6014.0 168.021881 6351.0 174.052414 38726.0 181.017624 369480.0 182.024384 5151.0 183.032257 5451.0 185.848083 3733.0 195.033401 1850983.0 202.086777 15209.0 208.474533 18087.0 213.043915 13715.0 220.667587 3360.0 222.170837 6044.0 223.028198 7198497.0 223.890686 5198.0 236.060181 13958.0 249.210342 3709.0 344.060913 4448.0 364.066681 13248.0 366.063629 36117.0 384.072998 1414459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109500 PEPMASS=382.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=RXKLYNPCLVNOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109500 SCANS=7066 57.975281 13978.0 66.760986 4362.0 73.972412 2925.0 78.793716 3047.0 79.030167 4992.0 122.03566 7368.0 134.093506 2992.0 137.046097 4163.0 138.013306 4930.0 149.046936 288482.0 152.028885 48076.0 158.012344 2919.0 164.05806 31419.0 165.041779 42805.0 177.000534 4449.0 179.003769 12770.0 180.011307 641280.0 181.019165 786887.0 185.033813 5394.0 191.992905 6266.0 193.018631 60828.0 195.034897 332350.0 198.664307 2808.0 199.025208 100148.0 204.010391 47535.0 209.80217 3178.0 211.999023 16934.0 216.99263 3274.0 220.989471 4756.0 221.014023 166301.0 232.005188 302840.0 265.069336 3852.0 267.043182 2994.0 308.076813 521411.0 311.0578 3890.0 318.661072 3321.0 324.054413 15006.0 337.712372 3159.0 339.05481 15365.0 382.059692 2721226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109501 PEPMASS=406.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=RXKLYNPCLVNOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109501 SCANS=7067 66.755417 3250.0 77.932114 3012.0 83.214951 3601.0 103.987061 3096.0 104.30584 3664.0 136.237427 4891.0 173.042923 7049.0 194.385269 3454.0 204.007309 90103.0 245.009705 17568.0 306.317932 3038.0 403.942871 3097.0 406.054993 7126549.0 408.191681 4169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109502 PEPMASS=765.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=RXKLYNPCLVNOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109502 SCANS=7068 69.032417 3162.0 72.383774 3453.0 92.395599 3836.0 104.306938 4478.0 118.679703 5705.0 126.329102 3017.0 149.046768 59408.0 152.029205 7549.0 164.057968 5485.0 165.042053 7401.0 169.214111 3550.0 179.994568 3043.0 180.011139 118008.0 181.019165 163994.0 193.0186 8073.0 195.034897 55130.0 199.025879 17632.0 204.009689 5496.0 211.998993 3675.0 221.013809 30242.0 232.004761 51756.0 308.07608 92037.0 382.059387 911064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109503 PEPMASS=347.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oridonin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-XKCURVIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109503 SCANS=7069 51.75415 3518.0 54.63203 3420.0 55.018299 15653.0 55.054569 5873.0 57.106579 3304.0 64.065239 3871.0 67.054649 26953.0 69.033722 19271.0 69.070236 65887.0 79.054512 45872.0 81.033531 4213.0 81.07016 203369.0 83.049454 7319.0 83.085632 27874.0 85.065086 6122.0 90.230614 2910.0 91.054176 39899.0 93.069962 42363.0 95.049026 15607.0 95.085571 152153.0 97.064568 17652.0 97.100929 5151.0 99.08033 65372.0 103.054161 5529.0 104.28083 3665.0 105.069923 95126.0 107.048943 7084.0 107.085426 92264.0 109.064392 18946.0 109.101181 86662.0 111.043777 3888.0 111.080307 3450.0 115.053993 5270.0 115.074402 3585.0 117.06974 58276.0 118.651237 3567.0 119.085518 80887.0 121.064377 7576.0 121.101051 90016.0 123.080299 24191.0 123.116638 31858.0 125.096161 42507.0 129.069443 16904.0 131.048691 4468.0 131.076248 3751.0 131.085663 51867.0 133.064758 482265.0 133.101227 49007.0 135.08017 41394.0 135.116379 21501.0 137.059616 25670.0 137.095627 15004.0 139.111694 8043.0 141.069855 37663.0 143.085495 43559.0 145.064835 32465.0 145.100739 47010.0 147.043381 3778.0 147.08049 50251.0 147.116638 20073.0 149.059418 23268.0 149.095886 70877.0 151.075012 28271.0 151.112106 32296.0 153.069656 15447.0 155.07016 17066.0 155.085327 36840.0 157.064682 20316.0 157.101013 60530.0 159.043839 12944.0 159.080414 62647.0 159.116333 49692.0 161.059219 19021.0 161.095657 27692.0 161.132187 14058.0 163.075211 43682.0 163.111664 13752.0 165.07019 5993.0 165.090698 27732.0 167.085236 46454.0 167.107025 41838.0 169.065048 15486.0 169.101044 63473.0 169.116989 5959.0 171.080307 27727.0 171.116409 47664.0 173.059509 15314.0 173.096573 33312.0 173.132339 16311.0 175.074921 23393.0 175.111404 22493.0 177.090378 29638.0 179.085571 22557.0 179.105682 8374.0 181.084824 7894.0 181.101074 69866.0 183.080597 40892.0 183.096191 4215.0 183.09903 4125.0 183.116531 43652.0 185.095901 62971.0 185.131943 17596.0 187.075439 34034.0 187.111511 40980.0 189.090622 17668.0 189.128479 6471.0 191.06868 6867.0 191.086853 7387.0 191.106094 8079.0 193.102478 26867.0 193.117935 3805.0 195.080765 72898.0 195.116302 49959.0 196.087692 7185.0 197.096161 75033.0 197.132187 38492.0 199.075272 27274.0 199.111832 62068.0 199.146805 27173.0 201.090744 92571.0 201.125214 5250.0 201.163635 21331.0 203.070068 22945.0 203.106369 11259.0 205.08432 75293.0 205.100021 10422.0 207.079407 4820.0 207.117065 30653.0 209.096863 87047.0 209.131561 55845.0 210.10408 4436.0 211.075729 41256.0 211.111694 66279.0 211.147446 43244.0 213.069397 5676.0 213.091034 106055.0 213.126434 25610.0 213.162888 14442.0 215.107498 34613.0 217.101868 4960.0 217.12262 14262.0 218.109573 4571.0 219.080841 4611.0 219.117554 5545.0 221.097031 35397.0 221.132202 20302.0 223.074478 6101.0 223.112991 39896.0 223.147705 23553.0 224.119629 15821.0 224.955048 4023.0 225.090805 53672.0 225.127274 105507.0 225.163712 38010.0 226.13472 6773.0 227.106628 63750.0 227.142471 30247.0 227.179047 30752.0 229.084229 11981.0 229.122421 15802.0 229.157486 7249.0 231.101089 21620.0 232.123947 7225.0 234.103592 4729.0 235.111511 7888.0 235.147797 54123.0 237.090622 34366.0 237.126328 14903.0 237.163315 173446.0 239.107285 30431.0 239.142288 43225.0 239.179703 8343.0 241.08725 4877.0 241.122452 23691.0 241.157684 21297.0 243.100327 16850.0 243.138428 7262.0 243.174393 8378.0 245.114456 7196.0 247.14801 58562.0 248.120956 5395.0 249.16394 3909.0 250.13562 5844.0 251.1073 6793.0 251.142014 24083.0 252.117096 3598.0 253.124374 18928.0 253.158279 298137.0 255.103149 81138.0 255.137939 25385.0 255.173645 232236.0 257.118073 4718.0 257.151489 7036.0 263.143066 76034.0 265.158386 331327.0 266.129303 4073.0 267.141052 5448.0 267.174042 19288.0 269.119324 4567.0 269.152557 21622.0 271.13559 6514.0 271.168488 150163.0 273.112518 5021.0 273.184357 178634.0 275.168488 32523.0 281.153137 735311.0 283.168793 978995.0 285.184021 13798.0 287.162994 16551.0 289.178772 14657.0 293.117737 7411.0 293.153198 171222.0 299.163757 766468.0 301.179321 1633400.0 311.163544 730767.0 317.17453 18350.0 319.19101 35381.0 329.174164 1045273.0 333.598785 24762.0 347.184692 2095701.0 347.61319 21716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109504 PEPMASS=387.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oridonin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-XKCURVIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109504 SCANS=7070 63.644718 3448.0 82.402039 3441.0 92.381233 4334.0 99.967346 3281.0 104.288193 3790.0 109.979637 3705.0 118.654022 2772.0 147.37149 3032.0 324.026093 3420.0 326.452515 3568.0 341.170654 23673.0 369.166718 151736.0 385.211365 5678.0 387.177185 7485214.0 389.155701 4444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109505 PEPMASS=363.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Oridonin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-XKCURVIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109505 SCANS=7071 54.6698 2445.0 60.113701 2399.0 66.613052 2347.0 69.034363 3237.0 72.992897 24430.0 73.028954 5553.0 79.360107 2886.0 82.409447 2463.0 83.049927 2651.0 84.63649 2858.0 87.967247 2429.0 94.960831 2310.0 95.04969 2822.0 97.028671 2505.0 97.446777 2330.0 107.050629 20583.0 117.070892 2762.0 121.065903 5985.0 123.04525 3321.0 135.045059 12302.0 135.081909 2770.0 137.096878 4799.0 147.044662 4421.0 148.053223 3569.0 149.060974 18498.0 153.091934 3702.0 161.097443 11714.0 163.075974 10057.0 165.091644 16626.0 177.056625 4138.0 179.10733 26398.0 191.107635 21635.0 193.086655 6150.0 209.118927 19816.0 211.096497 26559.0 227.144806 4371.0 228.079575 4085.0 230.98262 2982.0 243.137878 2783.0 243.175171 3923.0 245.154541 3361.0 246.090286 20346.0 253.122192 4275.0 253.160706 18624.0 255.176254 3412.0 263.141876 3555.0 265.159546 17826.0 269.119934 2411.0 269.155212 12429.0 271.136444 4578.0 271.169922 17538.0 281.155029 33850.0 283.17038 27857.0 285.149719 3816.0 291.139099 14463.0 294.125671 4103.0 297.149811 46729.0 299.16452 41360.0 301.180939 60671.0 309.14978 216986.0 315.160309 74439.0 317.175812 11618.0 319.188507 3468.0 327.16037 515218.0 333.171082 39414.0 345.170776 397963.0 363.181641 405095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109506 PEPMASS=409.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Oridonin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-XKCURVIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109506 SCANS=7072 57.238121 2355.0 66.752296 3190.0 82.412857 3200.0 85.36647 2437.0 122.100441 2485.0 149.06102 2799.0 179.107422 2667.0 191.109116 3236.0 195.536972 2328.0 205.028778 2396.0 209.277512 5722.0 253.161789 3213.0 297.149475 4971.0 301.179504 4811.0 309.149353 25306.0 315.160217 4195.0 327.159698 63384.0 327.200531 3447.0 341.386597 2471.0 345.170563 80875.0 363.181366 218161.0 409.185822 13719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109507 PEPMASS=374.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-{[3-amino-6-methyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl]carb onyl}pyrrolidine-2-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H14F3N3O3S/c1-6-5-7(15(16,17)18)9-10(19)11(25-12(9)20-6)13(22)21-4-2-3-8(21)14(23)24/h5,8H,2-4,19H2,1H3,(H,23,24)/t8-/m0/s1 INCHIAUX=LUPOYOUOQBNILQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109507 SCANS=7073 51.360668 3312.0 52.86797 2938.0 70.065491 1030955.0 78.982613 3398.0 92.383827 3676.0 92.534599 3283.0 104.293678 4692.0 114.054863 13002.0 116.062286 5447.0 116.070633 97626.0 148.97496 4284.0 204.010757 3913.0 213.027939 4397.0 220.649872 3032.0 231.019501 175078.0 233.034592 40377.0 239.009445 32687.0 243.992691 4381.0 248.880981 3751.0 257.938507 5569.0 259.014404 6043714.0 260.097931 5173.0 277.024658 4843.0 319.073792 3979.0 328.071228 23594.0 330.086456 7126.0 374.077301 1360864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109508 PEPMASS=372.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-{[3-amino-6-methyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl]carb onyl}pyrrolidine-2-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H14F3N3O3S/c1-6-5-7(15(16,17)18)9-10(19)11(25-12(9)20-6)13(22)21-4-2-3-8(21)14(23)24/h5,8H,2-4,19H2,1H3,(H,23,24)/t8-/m0/s1 INCHIAUX=LUPOYOUOQBNILQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109508 SCANS=7074 54.954651 2612.0 57.070179 2534.0 57.975071 6639.0 59.182941 2951.0 64.992897 2697.0 66.034569 2685.0 72.080833 3202.0 72.974716 2609.0 73.968224 2774.0 104.305237 4345.0 154.070633 2962.0 173.017349 4779.0 175.03421 4037.0 181.024368 5064.0 181.057205 2822.0 191.008514 15693.0 192.009872 10913.0 195.04068 3308.0 201.579178 2732.0 208.998627 5008.0 209.91301 5449.0 211.014786 5038.0 212.022385 36391.0 216.009399 4217.0 217.005341 465610.0 219.002991 6650.0 220.011124 17535.0 228.061218 4202.0 230.012939 14744.0 231.020828 217435.0 235.926117 18604.0 236.994263 5547.0 239.007996 4963.0 239.031387 4191.0 240.060104 35389.0 243.040634 4852.0 254.07338 13169.0 256.999878 3487.0 260.030396 15090.0 260.065704 96821.0 261.049072 4928.0 268.055237 106352.0 274.081726 5357.0 280.072388 17595.0 283.052063 13380.0 288.06134 45441.0 291.025452 16871.0 308.067535 405820.0 311.046722 6740.0 312.054321 13460.0 328.073822 1038866.0 354.05304 18505.0 372.063721 1126124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109509 PEPMASS=396.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-{[3-amino-6-methyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl]carb onyl}pyrrolidine-2-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H14F3N3O3S/c1-6-5-7(15(16,17)18)9-10(19)11(25-12(9)20-6)13(22)21-4-2-3-8(21)14(23)24/h5,8H,2-4,19H2,1H3,(H,23,24)/t8-/m0/s1 INCHIAUX=LUPOYOUOQBNILQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109509 SCANS=7075 51.0616 2273.0 66.746613 2985.0 70.065323 3152.0 92.04718 22253.0 104.290573 3558.0 138.052429 155595.0 299.006439 89290.0 317.016541 3016.0 340.033112 3888.0 340.879456 2794.0 373.015533 4861.0 396.059387 1095084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109510 PEPMASS=745.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-{[3-amino-6-methyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl]carb onyl}pyrrolidine-2-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H14F3N3O3S/c1-6-5-7(15(16,17)18)9-10(19)11(25-12(9)20-6)13(22)21-4-2-3-8(21)14(23)24/h5,8H,2-4,19H2,1H3,(H,23,24)/t8-/m0/s1 INCHIAUX=LUPOYOUOQBNILQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109510 SCANS=7076 82.422836 4073.0 92.403358 3392.0 99.519127 3061.0 107.680687 3128.0 136.248505 3916.0 142.66185 3047.0 160.181519 3336.0 185.592194 3055.0 212.022675 3973.0 217.005096 64273.0 231.020264 37213.0 260.067108 13418.0 268.05368 10758.0 288.062012 5520.0 291.026886 3744.0 303.257385 6755.0 308.0672 61604.0 328.073608 115405.0 372.063477 492438.0 503.646484 3640.0 779.222351 3338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109511 PEPMASS=407.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-ethoxyphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O5/c1-5-30-16-8-6-14(7-9-16)17-12-19(25-23(26)18(17)13-24)15-10-20(27-2)22(29-4)21(11-15)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=QZLLHUFXFQXWMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109511 SCANS=7077 71.880386 2878.0 86.735428 2972.0 92.485336 3553.0 129.117889 3221.0 141.64505 3460.0 151.190125 3718.0 207.189087 3318.0 213.665054 3376.0 225.013657 4221.0 273.104095 5189.0 276.087158 3304.0 289.096649 38473.0 290.105316 23248.0 301.098297 4520.0 305.093719 4893.0 315.113831 5446.0 316.083282 14553.0 317.090668 59222.0 317.128448 75890.0 318.098541 74019.0 318.136292 69042.0 320.11618 7425.0 321.084839 7072.0 328.081879 5174.0 329.090973 4383.0 330.099365 4647.0 331.069061 7193.0 331.107849 15522.0 332.07843 5140.0 333.085968 62491.0 333.12442 22603.0 335.102142 22181.0 343.108215 4518.0 344.114685 41184.0 345.084686 35276.0 345.122925 113739.0 346.092407 45166.0 346.13092 172862.0 347.100494 7284.0 347.140991 6938.0 348.071167 12721.0 348.113525 5245.0 349.080139 103126.0 349.119446 70402.0 350.125214 12752.0 356.113922 37460.0 358.128326 4953.0 359.101624 34999.0 360.107697 7897.0 361.117462 480877.0 363.09436 30912.0 363.137909 89247.0 364.103912 14291.0 373.117493 179888.0 374.125488 177207.0 375.13736 25583.0 376.141266 16755.0 377.112396 576568.0 378.120148 74035.0 379.128082 128326.0 379.179993 6317.0 391.128082 258135.0 392.134308 38068.0 407.159363 7364365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109512 PEPMASS=405.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-ethoxyphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O5/c1-5-30-16-8-6-14(7-9-16)17-12-19(25-23(26)18(17)13-24)15-10-20(27-2)22(29-4)21(11-15)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=QZLLHUFXFQXWMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109512 SCANS=7078 56.599079 3272.0 59.546619 2927.0 84.226929 2790.0 92.38459 3192.0 104.300827 3530.0 172.881882 2632.0 200.880844 3479.0 254.984711 12245.0 268.867584 5490.0 303.041779 3536.0 306.292358 2955.0 320.979614 15321.0 332.079803 23337.0 343.069641 3423.0 344.118103 4095.0 345.087219 5431.0 346.058472 12754.0 347.103241 13832.0 357.089478 24074.0 360.075195 20359.0 361.075562 32624.0 361.127533 26848.0 375.098572 724213.0 376.106293 96187.0 389.113434 60742.0 390.122131 191737.0 404.101807 6031.0 404.984741 43161.0 405.14566 2257458.0 533.898499 2877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109513 PEPMASS=429.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-ethoxyphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O5/c1-5-30-16-8-6-14(7-9-16)17-12-19(25-23(26)18(17)13-24)15-10-20(27-2)22(29-4)21(11-15)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=QZLLHUFXFQXWMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109513 SCANS=7079 113.617661 2944.0 118.662453 2678.0 136.207672 3067.0 153.610428 2700.0 158.294968 3431.0 210.334839 5835.0 257.880066 2816.0 293.40451 2973.0 359.041168 3353.0 400.101013 3378.0 414.117401 5364.0 429.141296 3545401.0 447.153137 14020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109514 PEPMASS=811.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-ethoxyphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O5/c1-5-30-16-8-6-14(7-9-16)17-12-19(25-23(26)18(17)13-24)15-10-20(27-2)22(29-4)21(11-15)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=QZLLHUFXFQXWMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109514 SCANS=7080 62.862869 3121.0 90.854881 3235.0 92.386711 5343.0 95.861198 3453.0 100.176437 3948.0 147.964066 3473.0 157.980118 3782.0 332.082703 4564.0 346.057312 6574.0 361.079376 6687.0 375.098694 175492.0 375.152832 6495.0 376.105957 21923.0 389.114105 16516.0 390.12265 52595.0 405.145447 847321.0 603.812744 3415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109515 PEPMASS=464.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-7-methylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C26H26ClN3O3/c1-17-3-8-22-20(14-25(31)33-24(22)13-17)15-29-9-11-30(12-10-29)16-23-18(2)32-26(28-23)19-4-6-21(27)7-5-19/h3-8,13-14H,9-12,15-16H2,1-2H3 INCHIAUX=GDASLVDUBPNSGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109515 SCANS=7081 53.334999 4058.0 69.033867 301814.0 74.208549 5061.0 74.212662 5073.0 83.060516 134651.0 84.068459 44114.0 85.076157 52536.0 85.473122 3821.0 86.084213 5915.0 87.091927 6126.0 97.075844 33038.0 99.091629 19509.0 104.282829 4033.0 137.014755 5687.0 138.010437 1610191.0 138.994736 28768.0 145.064819 17125.0 156.02121 17494.0 159.078186 4927.0 161.059601 9198.0 163.018204 7294.0 173.059052 15587.0 175.075104 43389.0 179.036011 7440.0 205.271255 16560.0 206.03656 14604522.0 206.806076 17451.0 208.052231 43795.0 216.101746 42786.0 230.116867 10383.0 247.063095 46800.0 257.127899 133585.0 258.135742 26288.0 259.143707 1815875.0 266.094818 20060.0 271.109467 10390.0 271.142517 15877.0 291.661255 4700.0 327.169403 7173.0 350.091797 6813.0 378.087921 56571.0 461.586151 5309.0 464.172852 10166674.0 466.782623 8134.0 473.086517 31232.0 473.588745 7491.0 484.595184 5731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109516 PEPMASS=486.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-7-methylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C26H26ClN3O3/c1-17-3-8-22-20(14-25(31)33-24(22)13-17)15-29-9-11-30(12-10-29)16-23-18(2)32-26(28-23)19-4-6-21(27)7-5-19/h3-8,13-14H,9-12,15-16H2,1-2H3 INCHIAUX=GDASLVDUBPNSGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109516 SCANS=7082 51.897881 2533.0 67.321922 2504.0 69.325249 2326.0 73.950882 3048.0 76.138786 2639.0 136.204666 3342.0 139.393036 2716.0 163.401932 2781.0 171.231216 2816.0 227.067566 2807.0 346.486572 2784.0 465.582031 3452.0 474.595581 3326.0 486.156738 1726166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109517 PEPMASS=333.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-oxo(4-hydroquinolyl))-N-[3-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cccc(C(F)(F)F)c1)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-16(24)13-9-15(23)22-14-7-2-1-6-12(13)14/h1-9H,(H,21,24)(H,22,23) INCHIAUX=QBYCBYLVSNRKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109517 SCANS=7083 53.674259 3057.0 92.594589 3001.0 110.243393 2677.0 118.663467 4739.0 121.951073 2827.0 128.0495 17886.0 132.043991 7059.0 144.044357 5522.0 149.046814 14003.0 154.368561 3948.0 168.025681 12479.0 172.038239 7423.0 177.041748 17986.0 188.030899 27792.0 194.04068 78709.0 217.075714 6738.0 219.092056 6650.0 237.081223 4778.0 242.076202 4634.0 245.070587 55223.0 247.087372 11465.0 251.060883 165382.0 252.068466 58670.0 257.088623 22766.0 263.082977 3625.0 265.076538 256119.0 267.072388 51348.0 268.079773 20411.0 269.085266 3922.0 270.072296 12476.0 271.0672 275768.0 273.065277 671713.0 275.059906 30146.0 283.170929 3309.0 284.074982 4187.0 285.08255 235268.0 287.079712 4118.0 291.081085 3522.0 293.033264 6706.0 293.07135 367890.0 295.067017 376672.0 296.074951 242310.0 296.11319 6722.0 305.088776 20369.0 310.998993 3731.0 312.068817 27496.0 313.077545 1597765.0 315.071808 7430.0 331.513977 4061.0 333.08374 5912149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109518 PEPMASS=331.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-oxo(4-hydroquinolyl))-N-[3-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cccc(C(F)(F)F)c1)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-16(24)13-9-15(23)22-14-7-2-1-6-12(13)14/h1-9H,(H,21,24)(H,22,23) INCHIAUX=QBYCBYLVSNRKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109518 SCANS=7084 52.75795 2225.0 66.911263 2499.0 68.697998 2528.0 73.963661 3009.0 116.050484 5181.0 118.671608 2983.0 130.991669 3389.0 144.045334 818329.0 160.03833 5589.0 171.092514 2952.0 180.989288 12491.0 181.378784 3120.0 186.017044 59489.0 188.035919 5981.0 211.964828 3422.0 266.986908 3579.0 310.974365 4394.0 330.979126 177523.0 331.070099 1790825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109519 PEPMASS=663.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-oxo(4-hydroquinolyl))-N-[3-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cccc(C(F)(F)F)c1)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-16(24)13-9-15(23)22-14-7-2-1-6-12(13)14/h1-9H,(H,21,24)(H,22,23) INCHIAUX=QBYCBYLVSNRKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109519 SCANS=7085 53.340061 2666.0 54.855042 3034.0 56.16037 3012.0 56.38224 2812.0 60.425869 3107.0 64.986198 2515.0 69.348061 2823.0 100.205688 2862.0 102.581917 3122.0 144.045334 112354.0 186.017319 11605.0 331.070007 449729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109520 PEPMASS=370.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-21-methyl-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoline]-3-ca rbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c1N=C(O)C21C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 INCHI=InChI=1S/C21H13N3O4/c1-10-5-4-7-12-16(10)24-20(26)21(12)13(9-22)18(23)28-17-11-6-2-3-8-14(11)27-19(25)15(17)21/h2-8H,23H2,1H3,(H,24,26) INCHIAUX=CMQPZLBLUZFQMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109520 SCANS=7086 65.014137 2758779.0 65.052467 3126.0 72.888771 3393.0 118.658699 3083.0 120.401123 3542.0 134.780731 3360.0 136.21608 2850.0 156.046082 20107.0 161.02475 18964.0 184.040253 153797.0 208.051682 5419.0 248.071716 20269.0 260.071228 4955.0 276.066711 594162.0 299.083801 3917.0 302.67688 3198.0 303.692413 2995.0 304.061676 2822372.0 326.08432 11952.0 343.076019 3786.0 354.06311 11674.0 370.08316 839232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109521 PEPMASS=372.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-21-methyl-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoline]-3-ca rbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c1N=C(O)C21C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 INCHI=InChI=1S/C21H13N3O4/c1-10-5-4-7-12-16(10)24-20(26)21(12)13(9-22)18(23)28-17-11-6-2-3-8-14(11)27-19(25)15(17)21/h2-8H,23H2,1H3,(H,24,26) INCHIAUX=CMQPZLBLUZFQMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109521 SCANS=7087 67.552856 2665.0 73.943848 2950.0 121.028229 84391.0 127.709381 2888.0 133.076263 4154.0 207.054199 6488.0 209.39534 6490.0 222.065018 4068.0 224.081421 274972.0 243.076889 4335.0 250.060623 202062.0 257.107178 6111.0 258.090088 6076.0 261.101959 3280.0 268.070984 249814.0 273.102295 5984.0 274.086212 4025.0 278.080353 106526.0 279.088989 19609.0 279.981812 3058.0 281.202332 3438.0 282.101501 11408.0 283.082916 3749.0 284.071442 3954.0 293.067047 18453.0 298.099091 9462.0 299.079651 6927.0 300.113312 51460.0 301.095367 51531.0 302.091553 107285.0 307.08197 5681.0 307.205505 3003.0 316.106293 35113.0 326.091553 87532.0 327.074371 28766.0 343.096466 3563.0 344.102112 4291322.0 355.070648 4262.0 372.096802 701363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109522 PEPMASS=394.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-21-methyl-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoline]-3-ca rbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c1N=C(O)C21C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 INCHI=InChI=1S/C21H13N3O4/c1-10-5-4-7-12-16(10)24-20(26)21(12)13(9-22)18(23)28-17-11-6-2-3-8-14(11)27-19(25)15(17)21/h2-8H,23H2,1H3,(H,24,26) INCHIAUX=CMQPZLBLUZFQMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109522 SCANS=7088 55.631821 3082.0 83.90062 2812.0 92.36348 2840.0 96.412201 2817.0 137.987137 2519.0 167.803741 2830.0 187.901764 2585.0 218.066803 3388.0 232.589661 2699.0 289.922516 2703.0 300.228973 2793.0 329.063507 3005.0 394.079071 2574757.0 412.089905 14864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109523 PEPMASS=406.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-21-methyl-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoline]-3-ca rbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c1N=C(O)C21C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 INCHI=InChI=1S/C21H13N3O4/c1-10-5-4-7-12-16(10)24-20(26)21(12)13(9-22)18(23)28-17-11-6-2-3-8-14(11)27-19(25)15(17)21/h2-8H,23H2,1H3,(H,24,26) INCHIAUX=CMQPZLBLUZFQMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109523 SCANS=7089 65.014183 25380.0 82.396469 2463.0 104.287949 2813.0 130.336868 2395.0 136.216217 2372.0 294.030792 2496.0 304.060791 37845.0 331.245697 2360.0 370.083832 40793.0 389.782654 2695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109524 PEPMASS=351.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-4-(4-chlorophenyl)-2-oxohydropyridine-3-c arbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc3c(c2)OCO3)nc1O INCHI=InChI=1S/C19H11ClN2O3/c20-13-4-1-11(2-5-13)14-8-16(22-19(23)15(14)9-21)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H,22,23) INCHIAUX=FQGIPQRBIWLVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109524 SCANS=7090 69.957748 4079.0 128.889923 3115.0 140.0065 3084.0 204.020508 4385.0 229.015503 88399.0 230.084671 4534.0 250.040375 4083.0 258.077759 48963.0 265.052429 50117.0 266.037445 4646.0 268.061493 13720.0 275.037048 50803.0 278.035553 7905.0 286.072906 18338.0 293.046478 860734.0 296.044678 5094.0 298.072418 99799.0 303.030792 98158.0 305.046997 17353.0 316.083282 115008.0 321.041321 412546.0 323.056793 13535.0 333.040283 43035.0 334.073425 26274.0 350.040405 3987.0 351.051819 9118382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109525 PEPMASS=349.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-4-(4-chlorophenyl)-2-oxohydropyridine-3-c arbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc3c(c2)OCO3)nc1O INCHI=InChI=1S/C19H11ClN2O3/c20-13-4-1-11(2-5-13)14-8-16(22-19(23)15(14)9-21)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H,22,23) INCHIAUX=FQGIPQRBIWLVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109525 SCANS=7091 60.428059 2531.0 65.997612 19128.0 71.553818 3083.0 80.661972 3140.0 93.03447 30693.0 104.301033 2814.0 118.029068 5113.0 121.770538 3409.0 124.429611 3066.0 160.04007 3928.0 180.99202 3660.0 182.418884 2593.0 201.022461 49375.0 202.005814 4706.0 209.042862 6372.0 209.062622 4039.0 227.002151 15882.0 234.96907 2718.0 266.865082 2837.0 266.990112 3328.0 278.038269 24789.0 282.980743 12993.0 293.049408 34363.0 304.982819 6092.0 305.048737 2946.0 319.027802 89612.0 320.035614 83228.0 321.043518 1063398.0 326.980408 3238.0 328.983307 26302.0 335.0224 4126.0 347.023438 23752.0 349.038635 4538572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109526 PEPMASS=373.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-4-(4-chlorophenyl)-2-oxohydropyridine-3-c arbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc3c(c2)OCO3)nc1O INCHI=InChI=1S/C19H11ClN2O3/c20-13-4-1-11(2-5-13)14-8-16(22-19(23)15(14)9-21)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H,22,23) INCHIAUX=FQGIPQRBIWLVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109526 SCANS=7092 64.366158 2859.0 79.70108 2786.0 86.316513 2649.0 92.377823 3594.0 100.155724 2682.0 104.286987 3708.0 118.656464 3307.0 128.293259 2397.0 140.213409 2581.0 210.988693 6070.0 262.475922 2902.0 373.033844 2262437.0 391.043304 16698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109527 PEPMASS=699.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-4-(4-chlorophenyl)-2-oxohydropyridine-3-c arbonitrile CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc3c(c2)OCO3)nc1O INCHI=InChI=1S/C19H11ClN2O3/c20-13-4-1-11(2-5-13)14-8-16(22-19(23)15(14)9-21)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H,22,23) INCHIAUX=FQGIPQRBIWLVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109527 SCANS=7093 53.54491 3538.0 76.996033 3236.0 92.364052 2997.0 104.293617 3442.0 108.450653 3235.0 112.40657 2709.0 118.666992 3364.0 124.805946 2662.0 142.793533 3526.0 200.082855 3570.0 215.649414 3839.0 321.042603 25114.0 349.038483 226966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109528 PEPMASS=349.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-chloro-2-(6-chloro(2H,4H-benzo[e]1,3-dioxin-8-yl))chromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(Cl)cc3c2OCOC3)oc2ccc(Cl)cc12 INCHI=InChI=1S/C17H10Cl2O4/c18-10-1-2-15-12(4-10)14(20)6-16(23-15)13-5-11(19)3-9-7-21-8-22-17(9)13/h1-6H,7-8H2 INCHIAUX=HHNWTRDHNGWBEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109528 SCANS=7094 64.032806 3073.0 66.814049 2902.0 84.784767 3531.0 91.178879 3030.0 104.269699 3385.0 112.212173 2757.0 136.219299 3045.0 154.977692 3452.0 154.989563 58746.0 165.010651 3135.0 166.685196 2763.0 264.981323 3013.0 284.023956 3636.0 290.996552 58369.0 318.991852 4644329.0 320.47641 4676.0 328.558899 4143.0 349.00238 1561155.0 349.184692 39934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109529 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(3-ethylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2CC)c1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-6-5-7-12(8-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=URUVXKGMWRRULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109529 SCANS=7095 63.129341 3094.0 66.734413 3986.0 92.36837 3534.0 104.276154 3443.0 106.064934 19598.0 130.064545 5918.0 134.059998 31409.0 134.096375 27609.0 137.045364 19312.0 145.088135 28376.0 149.046585 4322.0 151.061584 15683.0 160.076324 5840.0 165.078201 4134.0 175.061279 33564.0 176.069122 4612.0 181.017761 255609.0 195.033371 361388.0 209.012466 99525.0 209.048965 1560165.0 209.504395 4141.0 209.525681 5729.0 227.059372 6088.0 237.043747 9542702.0 250.074524 18315.0 340.122101 50626.0 358.132568 736383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109530 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(3-ethylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2CC)c1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-6-5-7-12(8-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=URUVXKGMWRRULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109530 SCANS=7096 54.783718 2773.0 57.975029 5067.0 65.014137 3044.0 69.739014 2848.0 80.464622 3157.0 92.392738 4242.0 93.045837 13198.0 101.07711 2891.0 118.665413 2685.0 135.031403 136211.0 136.224075 3972.0 158.061157 213009.0 163.062683 927958.0 166.044678 22622.0 173.047012 5164.0 179.003006 52213.0 179.058243 21776.0 192.049072 142986.0 194.026855 991563.0 195.034622 363065.0 207.034683 41886.0 209.050369 196024.0 209.072845 6184.0 210.603195 5049.0 235.029755 158784.0 254.104828 16760.0 282.136292 123744.0 298.111938 3316.0 306.115021 3392.0 313.112823 15167.0 356.118988 2330909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109531 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(3-ethylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2CC)c1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-6-5-7-12(8-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=URUVXKGMWRRULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109531 SCANS=7097 73.95105 5185.0 95.036507 22433.0 98.297768 4259.0 118.64753 4473.0 130.06488 8332.0 131.068054 18719.0 144.080475 27615.0 145.084351 9474.0 146.059937 46138.0 147.063004 31201.0 157.963699 4518.0 184.072784 21075.0 187.058823 126535.0 188.070679 41664.0 189.07457 50690.0 190.049255 5809.0 191.053741 6966.0 192.065521 63994.0 193.069321 49735.0 216.044708 22591.0 217.016006 10600.0 218.023056 573680.0 219.030212 7128.0 227.053619 34236.0 231.030792 43329.0 251.073074 7886.0 259.025574 315714.0 273.097229 10620.0 276.084412 5720.0 287.077789 9529.0 288.08313 31634.0 289.096222 5863.0 290.100342 39322.0 291.108826 51981.0 300.087158 6346.0 301.093048 68652.0 302.100342 240216.0 302.139801 7671.0 303.075989 5964.0 304.078857 19073.0 305.239838 4850.0 306.131073 73144.0 317.089172 6176.0 318.09436 74928.0 319.101807 42571.0 332.108276 5317.0 333.121582 94763.0 334.126038 1657918.0 336.139496 10697.0 365.092712 11351.0 378.166962 6418.0 378.209747 6632.0 380.115143 20642702.0 382.025635 8877.0 382.073578 5912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109532 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(C)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-15-7-6-8-17(13-15)25-16(2)22(24(27)29-12-11-28-3)20-14-21(26)18-9-4-5-10-19(18)23(20)25/h4-10,13-14,26H,11-12H2,1-3H3 INCHIAUX=OCRVGLBOBQCBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109532 SCANS=7098 53.215611 2967.0 80.727028 2702.0 84.787743 2638.0 105.912781 2831.0 120.729683 2814.0 130.081055 2759.0 144.228622 2503.0 157.992828 3695.0 196.273651 2693.0 202.54631 3042.0 227.919586 2784.0 271.098969 11061.0 286.12262 30485.0 299.093323 34970.0 313.106659 2975.0 314.116821 3389362.0 332.123444 5291.0 349.07782 3456.0 358.140991 5581.0 379.799194 3534.0 390.166168 60602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109533 PEPMASS=412.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(C)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-15-7-6-8-17(13-15)25-16(2)22(24(27)29-12-11-28-3)20-14-21(26)18-9-4-5-10-19(18)23(20)25/h4-10,13-14,26H,11-12H2,1-3H3 INCHIAUX=OCRVGLBOBQCBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109533 SCANS=7099 50.895031 2594.0 52.26358 2523.0 57.930389 2241.0 60.543282 2743.0 73.958321 2385.0 92.386703 4000.0 95.651176 2654.0 126.193329 3393.0 140.692551 2788.0 159.579987 3013.0 198.403793 2935.0 361.899963 2825.0 376.798676 2659.0 412.151031 2006758.0 430.160431 18330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109534 PEPMASS=388.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(C)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-15-7-6-8-17(13-15)25-16(2)22(24(27)29-12-11-28-3)20-14-21(26)18-9-4-5-10-19(18)23(20)25/h4-10,13-14,26H,11-12H2,1-3H3 INCHIAUX=OCRVGLBOBQCBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109534 SCANS=7100 56.172199 2186.0 58.514851 2681.0 60.553799 2369.0 70.452759 2445.0 71.519463 2206.0 145.393738 2983.0 151.133011 2308.0 270.092865 12458.0 271.100983 4237.0 285.116119 17781.0 297.09964 48842.0 315.09198 3702.0 342.115112 3186.0 373.132141 85727.0 387.975769 5734.0 388.155579 328209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109535 PEPMASS=198.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-phenylthiopropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=XYUBQWNJDIAEES-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109535 SCANS=7101 55.018379 4678.0 65.039139 12600.0 66.752571 3861.0 68.979752 4236.0 71.013351 6060.0 74.006302 5288.0 88.039398 22085.0 91.054062 6054.0 97.72538 3115.0 109.010612 5450218.0 126.954964 12991.0 127.021332 12332.0 135.026138 767713.0 137.005569 46144.0 137.042007 15450.0 139.021072 96879.0 144.965973 5903.0 150.037384 45459.0 152.052643 90153.0 156.965271 5644.0 163.021194 121357.0 174.98439 5714.0 181.031525 6535394.0 198.001389 5293.0 198.057266 48688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109536 PEPMASS=196.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-phenylthiopropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=XYUBQWNJDIAEES-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109536 SCANS=7102 66.75766 2256.0 72.483063 2196.0 109.01181 807777.0 119.617073 2154.0 153.151764 2044.0 195.907547 2533.0 196.042328 2553.0 196.055344 10969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109537 PEPMASS=202.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7a-methyl-5-oxo-2,3,6,7,7a-pentahydrothiapyrrolizine-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)N1C(C(=O)O)CS2 INCHI=InChI=1S/C8H11NO3S/c1-8-3-2-6(10)9(8)5(4-13-8)7(11)12/h5H,2-4H2,1H3,(H,11,12) INCHIAUX=LVAMAFDAANOMGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109537 SCANS=7103 50.538589 2877.0 55.054649 29430.0 56.965271 14477.0 58.995441 122904.0 70.065498 167258.0 76.021889 15789.0 80.049881 7207.0 81.033836 3688.0 82.406708 4318.0 84.959991 19280.0 86.990097 156879.0 94.065193 192542.0 94.071877 7474.0 96.04467 4485.0 97.809418 4799.0 98.060089 9143239.0 98.312263 3184.0 99.043823 12254.0 100.99073 5124.0 101.94973 7513.0 105.000427 171747.0 111.025467 3192.0 114.9562 26146.0 115.008797 3381.0 119.960243 6208.0 122.059868 49428.0 128.052689 228397.0 128.950958 4884.0 132.967056 15371.0 133.017212 3927.0 150.05481 7833.0 156.047623 2779950.0 156.974991 5372.0 160.95932 5352.0 160.987686 7073.0 161.012405 18399.0 168.065506 5354.0 172.028915 5449.0 178.958496 25533.0 178.969376 31616.0 179.022644 11976.0 184.042923 47587.0 196.979843 26635.0 202.053055 3108970.0 219.995193 4501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109538 PEPMASS=200.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7a-methyl-5-oxo-2,3,6,7,7a-pentahydrothiapyrrolizine-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)N1C(C(=O)O)CS2 INCHI=InChI=1S/C8H11NO3S/c1-8-3-2-6(10)9(8)5(4-13-8)7(11)12/h5H,2-4H2,1H3,(H,11,12) INCHIAUX=LVAMAFDAANOMGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109538 SCANS=7104 50.944538 2201.0 53.938389 2352.0 82.427498 2845.0 87.027313 4651.0 96.045723 37261.0 103.920387 11488.0 104.323708 2904.0 113.007057 21786.0 122.061211 97099.0 124.891022 4349.0 156.049072 528245.0 158.026871 2425.0 199.850784 4149.0 200.039017 123355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109539 PEPMASS=246.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7a-methyl-5-oxo-2,3,6,7,7a-pentahydrothiapyrrolizine-3-carboxylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)N1C(C(=O)O)CS2 INCHI=InChI=1S/C8H11NO3S/c1-8-3-2-6(10)9(8)5(4-13-8)7(11)12/h5H,2-4H2,1H3,(H,11,12) INCHIAUX=LVAMAFDAANOMGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109539 SCANS=7105 52.105381 1913.0 56.094872 2064.0 58.00198 2376.0 61.824879 1791.0 66.764893 2231.0 71.641991 1998.0 80.271461 2335.0 83.896553 1860.0 85.499077 2166.0 92.406754 3588.0 121.950783 2158.0 130.182373 2163.0 156.048279 3434.0 200.039978 3260.0 224.154572 2086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109540 PEPMASS=347.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1cccc(Cl)c1 INCHI=InChI=1S/C21H13ClO3/c22-15-8-4-7-14(11-15)20-19(13-5-2-1-3-6-13)17-10-9-16(23)12-18(17)25-21(20)24/h1-12,23H INCHIAUX=WTBGPHMPZFMGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109540 SCANS=7106 56.951981 2493.0 66.837013 2554.0 120.890259 2749.0 131.289261 2640.0 146.356934 2835.0 150.995804 3884.0 161.405289 3275.0 209.181732 10020.0 272.887268 2778.0 278.914551 3050.0 280.982941 5007.0 282.98114 4818.0 285.056244 11535.0 303.058167 68400.0 306.98172 6355.0 311.070923 4027.0 319.052643 12834.0 347.04834 3302421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109541 PEPMASS=349.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1cccc(Cl)c1 INCHI=InChI=1S/C21H13ClO3/c22-15-8-4-7-14(11-15)20-19(13-5-2-1-3-6-13)17-10-9-16(23)12-18(17)25-21(20)24/h1-12,23H INCHIAUX=WTBGPHMPZFMGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109541 SCANS=7107 68.997292 12639.0 75.424629 3250.0 95.012901 3838.0 97.763977 2720.0 105.033524 3430.0 118.647522 2902.0 137.022919 31349.0 148.746201 2961.0 153.266266 2946.0 169.286942 2677.0 181.064743 75536.0 185.617233 2610.0 199.030792 20129.0 200.997299 3336.0 203.373688 3407.0 215.025131 23887.0 216.093048 5483.0 229.101746 5617.0 239.087387 4001.0 240.092804 14347.0 241.101822 11575.0 242.106766 4588.0 243.019394 3743.0 251.061676 14855.0 251.087997 4078.0 252.093216 20589.0 253.099991 6038.0 255.080566 3960.0 257.094879 33357.0 258.103394 24075.0 268.088745 33501.0 269.095551 54733.0 270.103271 109941.0 275.061462 25937.0 285.091644 12773.0 286.098358 360296.0 287.067841 5437.0 293.072296 311651.0 303.055878 6760.0 307.053406 4592.0 313.084869 73999.0 314.093231 5724.0 321.065308 28543.0 347.379913 6549.0 348.050995 17825.0 349.062042 5647551.0 350.756653 5641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109542 PEPMASS=371.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1cccc(Cl)c1 INCHI=InChI=1S/C21H13ClO3/c22-15-8-4-7-14(11-15)20-19(13-5-2-1-3-6-13)17-10-9-16(23)12-18(17)25-21(20)24/h1-12,23H INCHIAUX=WTBGPHMPZFMGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109542 SCANS=7108 66.742737 2358.0 68.042747 2369.0 71.363113 2015.0 91.089073 2408.0 124.192207 2454.0 128.636154 2428.0 150.671448 2175.0 210.702042 2656.0 298.076843 2560.0 300.94278 2491.0 371.043915 701032.0 389.054993 10163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109543 PEPMASS=695.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1cccc(Cl)c1 INCHI=InChI=1S/C21H13ClO3/c22-15-8-4-7-14(11-15)20-19(13-5-2-1-3-6-13)17-10-9-16(23)12-18(17)25-21(20)24/h1-12,23H INCHIAUX=WTBGPHMPZFMGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109543 SCANS=7109 52.18084 3116.0 57.152241 2554.0 75.604622 2703.0 109.124023 2913.0 125.635277 2833.0 132.288849 3309.0 156.215469 3269.0 156.357956 2842.0 157.980499 4603.0 180.31868 3031.0 185.408234 3524.0 209.845459 7031.0 242.581848 3075.0 273.502655 3263.0 347.048248 589793.0 354.33786 3351.0 356.212463 3172.0 670.964783 3626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109544 PEPMASS=283.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxy-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(OC)c([N+](=O)[O-])c1 INCHI=InChI=1S/C12H14N2O6/c1-3-20-11(15)7-13-12(16)8-4-5-10(19-2)9(6-8)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,16) INCHIAUX=IUFNZEBZYYCLOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109544 SCANS=7110 65.06321 2459.0 76.031181 3627.0 81.514122 2915.0 81.960739 2782.0 104.026604 3470.0 104.278976 3154.0 105.033447 244214.0 128.132248 3128.0 133.028351 23562.0 134.036331 12649.0 136.015442 11800.0 136.199692 4237.0 138.031082 82681.0 138.042389 3957.0 142.838684 2590.0 149.011032 4335.0 154.025711 11893.0 166.026199 27636.0 180.029037 3536417.0 193.060806 9885.0 195.516754 2685.0 198.039764 6451.0 209.055481 192186.0 227.065765 5172.0 237.050293 571237.0 265.081268 31261.0 283.092163 145608.0 283.224609 5106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109545 PEPMASS=281.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxy-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(OC)c([N+](=O)[O-])c1 INCHI=InChI=1S/C12H14N2O6/c1-3-20-11(15)7-13-12(16)8-4-5-10(19-2)9(6-8)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,16) INCHIAUX=IUFNZEBZYYCLOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109545 SCANS=7111 67.308327 2235.0 70.159912 2440.0 70.731239 2644.0 79.018494 2826.0 93.034813 2656.0 95.013878 52544.0 117.255608 2943.0 118.667763 2542.0 121.029732 22390.0 122.024521 5784.0 123.008957 136953.0 128.03569 20191.0 131.981964 2286.0 149.011826 25334.0 152.035385 5012.0 153.007263 36498.0 161.03685 3873.0 174.926132 2429.0 175.013885 3142.0 176.023026 17385.0 191.009766 4484.0 193.02597 3148.0 196.023041 3407.0 197.991486 12673.0 209.056519 9392.0 210.243607 2404.0 213.01593 60685.0 220.012939 1075901.0 235.036362 539892.0 247.822281 2431.0 253.046616 31750.0 280.982849 19172.0 281.078613 346720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109546 PEPMASS=327.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxy-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(OC)c([N+](=O)[O-])c1 INCHI=InChI=1S/C12H14N2O6/c1-3-20-11(15)7-13-12(16)8-4-5-10(19-2)9(6-8)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,16) INCHIAUX=IUFNZEBZYYCLOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109546 SCANS=7112 50.74609 2083.0 55.15913 2109.0 66.743713 3683.0 73.95314 2546.0 83.665787 2265.0 92.379707 2552.0 95.013718 4215.0 102.948914 4542.0 104.285789 2576.0 120.939217 2432.0 123.008659 17786.0 146.938721 22857.0 149.012405 3641.0 153.006378 3835.0 155.046219 2321.0 176.022217 3291.0 190.928574 24609.0 212.992233 3884.0 217.779709 2619.0 220.012817 224218.0 235.036362 112933.0 242.98613 14462.0 253.047974 2640.0 281.078156 476547.0 327.02243 9111.0 327.143951 3602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109547 PEPMASS=305.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxy-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(OC)c([N+](=O)[O-])c1 INCHI=InChI=1S/C12H14N2O6/c1-3-20-11(15)7-13-12(16)8-4-5-10(19-2)9(6-8)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,16) INCHIAUX=IUFNZEBZYYCLOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109547 SCANS=7113 61.729931 2665.0 62.35146 2054.0 69.94928 2222.0 71.967537 2078.0 82.331818 2014.0 84.230713 2037.0 90.976929 20903.0 100.406113 2716.0 105.830032 2384.0 119.706444 2395.0 133.580978 2572.0 180.029373 3811.0 268.405579 2227.0 305.07373 723492.0 305.136963 31545.0 315.571045 2577.0 323.082977 3078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109548 PEPMASS=414.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3-amino-6-(2-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carbo xamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3ccccn3)ccc12 INCHI=InChI=1S/C23H19N5OS/c24-20-16-8-9-19(18-7-3-4-11-25-18)28-23(16)30-21(20)22(29)26-12-10-14-13-27-17-6-2-1-5-15(14)17/h1-9,11,13,27H,10,12,24H2,(H,26,29) INCHIAUX=HKYYCVRLYFDNIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109548 SCANS=7114 59.706581 3218.0 66.925217 3045.0 74.295883 3066.0 92.382362 3527.0 102.886009 3359.0 122.306023 3012.0 144.08075 192893.0 161.107666 4329.0 187.087326 12430.0 226.043137 576656.0 228.058685 495718.0 234.238724 3984.0 242.038589 17600.0 253.053558 4544.0 254.03801 4278757.0 271.064026 83538.0 272.046356 6873.0 283.06424 44351.0 396.130157 5648.0 397.111481 15891.0 414.137665 5845091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109549 PEPMASS=458.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3-amino-6-(2-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carbo xamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3ccccn3)ccc12 INCHI=InChI=1S/C23H19N5OS/c24-20-16-8-9-19(18-7-3-4-11-25-18)28-23(16)30-21(20)22(29)26-12-10-14-13-27-17-6-2-1-5-15(14)17/h1-9,11,13,27H,10,12,24H2,(H,26,29) INCHIAUX=HKYYCVRLYFDNIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109549 SCANS=7115 57.52232 2216.0 62.810329 2190.0 66.754211 2869.0 73.967033 3195.0 82.409462 2363.0 82.41497 2271.0 94.002563 2584.0 104.304024 3171.0 111.051033 2339.0 126.303558 2777.0 138.850525 2884.0 185.071671 46589.0 209.725754 4374.0 226.044235 94519.0 233.295609 2512.0 276.746002 3203.0 412.123535 523847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109550 PEPMASS=436.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3-amino-6-(2-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carbo xamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3ccccn3)ccc12 INCHI=InChI=1S/C23H19N5OS/c24-20-16-8-9-19(18-7-3-4-11-25-18)28-23(16)30-21(20)22(29)26-12-10-14-13-27-17-6-2-1-5-15(14)17/h1-9,11,13,27H,10,12,24H2,(H,26,29) INCHIAUX=HKYYCVRLYFDNIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109550 SCANS=7116 53.030338 2713.0 55.108379 2507.0 69.917007 2904.0 81.22554 2544.0 82.398499 2652.0 84.264702 2364.0 87.058159 2433.0 92.375053 2622.0 94.833939 2681.0 104.280457 3251.0 123.389297 2783.0 136.206543 3366.0 139.203781 2825.0 141.686508 2744.0 155.062149 2775.0 195.000946 2749.0 436.119843 2121599.0 449.566254 3002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109551 PEPMASS=412.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3-amino-6-(2-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carbo xamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3ccccn3)ccc12 INCHI=InChI=1S/C23H19N5OS/c24-20-16-8-9-19(18-7-3-4-11-25-18)28-23(16)30-21(20)22(29)26-12-10-14-13-27-17-6-2-1-5-15(14)17/h1-9,11,13,27H,10,12,24H2,(H,26,29) INCHIAUX=HKYYCVRLYFDNIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109551 SCANS=7117 54.464661 3252.0 55.68536 2762.0 57.507351 2386.0 58.512581 2352.0 75.571671 2782.0 82.619408 3169.0 111.053322 2972.0 111.900223 3011.0 153.103271 2756.0 157.987122 2840.0 185.072021 509852.0 205.220551 3049.0 209.928513 4264.0 226.044556 745156.0 269.050507 19100.0 270.034882 25996.0 412.123901 1869841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109552 PEPMASS=363.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccccc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C21H18N2O4/c1-25-18-9-14(10-19(26-2)20(18)27-3)17-11-15(13-7-5-4-6-8-13)16(12-22)21(24)23-17/h4-11H,1-3H3,(H,23,24) INCHIAUX=UCDHUMYDVNHERP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109552 SCANS=7118 61.78178 3224.0 63.550911 3388.0 77.79628 2966.0 95.620453 3017.0 104.295403 3023.0 104.480293 2897.0 126.019112 2972.0 132.571411 3238.0 153.054092 4091.0 162.439606 3048.0 197.071655 3333.0 207.705719 3519.0 213.594559 4198.0 247.086823 7484.0 259.086426 4678.0 263.081177 5081.0 271.085297 12494.0 272.093323 6953.0 273.066345 10922.0 273.100616 71734.0 274.108643 46805.0 284.094086 5105.0 285.066132 4219.0 287.080597 30532.0 289.097443 23472.0 299.080109 5903.0 300.088898 63690.0 301.06134 9322.0 301.096161 189373.0 302.104462 142205.0 303.077515 5450.0 303.112091 20683.0 305.090363 70576.0 312.088989 45595.0 314.104889 13023.0 315.075989 71721.0 316.08432 26063.0 317.091156 452393.0 318.098877 6726.0 319.106659 95543.0 329.091461 182665.0 330.099213 396952.0 331.068512 5739.0 331.107483 37587.0 332.076508 10346.0 332.116058 36538.0 333.08609 601180.0 334.095306 5477.0 347.101746 185243.0 348.109253 63095.0 361.35202 4699.0 363.133118 6888314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109553 PEPMASS=361.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccccc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C21H18N2O4/c1-25-18-9-14(10-19(26-2)20(18)27-3)17-11-15(13-7-5-4-6-8-13)16(12-22)21(24)23-17/h4-11H,1-3H3,(H,23,24) INCHIAUX=UCDHUMYDVNHERP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109553 SCANS=7119 73.963364 2867.0 209.197647 12839.0 220.655991 4958.0 243.056244 3762.0 252.597305 3365.0 254.98877 3680.0 261.065338 4807.0 272.059143 12840.0 272.092773 4607.0 273.067627 13857.0 276.054138 5699.0 283.644165 3074.0 288.053802 120453.0 299.082642 17009.0 300.056732 4597.0 300.089203 22448.0 301.062561 24704.0 302.067749 10433.0 303.077606 87905.0 313.062042 95415.0 315.076752 12636.0 316.048706 105071.0 317.092926 97650.0 320.97702 3240.0 327.078918 6616.0 328.085999 21786.0 329.091309 3402.0 330.070374 3386.0 331.07251 1859966.0 340.985992 4695.0 345.08783 181895.0 346.095856 482253.0 360.075195 19127.0 361.119507 4784888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109554 PEPMASS=385.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccccc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C21H18N2O4/c1-25-18-9-14(10-19(26-2)20(18)27-3)17-11-15(13-7-5-4-6-8-13)16(12-22)21(24)23-17/h4-11H,1-3H3,(H,23,24) INCHIAUX=UCDHUMYDVNHERP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109554 SCANS=7120 50.518669 2754.0 67.630722 2961.0 82.401421 2719.0 92.605957 2704.0 94.408012 2796.0 104.280746 3817.0 211.243362 4405.0 370.08963 6570.0 385.11499 5577192.0 387.080872 4486.0 403.127228 28479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109555 PEPMASS=723.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccccc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C21H18N2O4/c1-25-18-9-14(10-19(26-2)20(18)27-3)17-11-15(13-7-5-4-6-8-13)16(12-22)21(24)23-17/h4-11H,1-3H3,(H,23,24) INCHIAUX=UCDHUMYDVNHERP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109555 SCANS=7121 56.393299 3999.0 58.75312 2846.0 74.529823 2855.0 82.409317 4592.0 92.390137 3720.0 115.159866 3178.0 157.993546 4263.0 186.574356 3762.0 191.988144 3228.0 199.415771 3674.0 209.965057 5645.0 209.984421 4880.0 229.808014 3190.0 313.061829 5053.0 317.09079 5330.0 331.072174 194450.0 345.088165 21497.0 346.096161 91617.0 361.119415 898370.0 494.614227 3427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109556 PEPMASS=365.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-[2-(2-methylindol-3-yl)ethyl]-3-phenylisoindolin-1-one CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1(O)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-17-19(20-11-6-8-14-23(20)26-17)15-16-27-24(28)21-12-5-7-13-22(21)25(27,29)18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3 INCHIAUX=KEJJFOGPFXCTBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109556 SCANS=7122 61.767719 2967.0 73.776039 3076.0 74.799843 3365.0 91.054268 30588.0 104.303307 3638.0 117.069473 6190.0 129.070099 4251.0 130.065094 6868.0 143.072968 83109.0 144.080933 6918.0 156.080948 105538.0 157.087921 4369.0 157.583084 16821.0 158.096359 9486376.0 158.612106 16173.0 208.07547 205795.0 208.098022 6749.0 222.09079 52679.0 318.92807 4013.0 365.164276 1491766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109557 PEPMASS=405.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-[2-(2-methylindol-3-yl)ethyl]-3-phenylisoindolin-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1(O)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-17-19(20-11-6-8-14-23(20)26-17)15-16-27-24(28)21-12-5-7-13-22(21)25(27,29)18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3 INCHIAUX=KEJJFOGPFXCTBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109557 SCANS=7123 111.665077 3557.0 129.021896 3502.0 144.080963 5118.0 158.013519 4084.0 158.057159 3696.0 158.096375 151785.0 206.690735 3360.0 208.476471 3859.0 230.057144 15148.0 233.057419 24223.0 233.38327 4119.0 244.073334 4970.0 248.068054 77731.0 361.168579 6925.0 387.142914 4471.0 403.059387 15512.0 404.143982 12727.0 405.156677 11435673.0 407.268433 13035.0 407.326569 4272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109558 PEPMASS=427.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-[2-(2-methylindol-3-yl)ethyl]-3-phenylisoindolin-1-one CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1(O)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-17-19(20-11-6-8-14-23(20)26-17)15-16-27-24(28)21-12-5-7-13-22(21)25(27,29)18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3 INCHIAUX=KEJJFOGPFXCTBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109558 SCANS=7124 82.416893 3438.0 82.872627 2325.0 112.986198 3205.0 142.992447 5426.0 146.025238 11745.0 158.010117 2832.0 160.04097 3732.0 162.999496 4819.0 168.990723 2300.0 180.990219 10181.0 186.109207 3166.0 192.990295 14372.0 202.051819 4422.0 206.062027 13769.0 206.19516 2555.0 210.13446 4385.0 224.072342 30883.0 230.987259 2896.0 254.985062 2862.0 270.981903 5865.0 292.984314 18044.0 312.990906 2600.0 320.978668 12687.0 340.982025 3441.0 342.97998 240735.0 344.738739 2616.0 362.985107 23864.0 366.98114 4528.0 381.161133 188698.0 386.974518 13630.0 406.974884 21977.0 409.118591 4636.0 426.982269 119999.0 427.129333 10452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109559 PEPMASS=381.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-[2-(2-methylindol-3-yl)ethyl]-3-phenylisoindolin-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1(O)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-17-19(20-11-6-8-14-23(20)26-17)15-16-27-24(28)21-12-5-7-13-22(21)25(27,29)18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3 INCHIAUX=KEJJFOGPFXCTBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109559 SCANS=7125 59.49704 2473.0 68.995468 2705.0 98.021339 2725.0 102.034927 10538.0 104.3153 2513.0 118.992783 19587.0 146.024918 191850.0 156.081787 4578.0 168.990051 21622.0 174.956696 3458.0 180.057953 5769.0 180.98941 28630.0 181.066025 14384.0 196.076172 16005.0 205.053192 26106.0 206.061234 200361.0 224.07193 316276.0 228.988892 3351.0 230.986389 17756.0 266.986542 5528.0 285.103363 4548.0 294.981171 13938.0 303.112701 9625.0 314.986389 3927.0 316.983673 9704.0 332.976685 4412.0 340.982941 20016.0 353.165741 16310.0 360.975311 25021.0 380.977325 252764.0 381.161041 1291735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109560 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylindole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12 INCHI=InChI=1S/C20H21NO4/c1-14-19(20(23)25-11-10-24-2)17-12-16(22)8-9-18(17)21(14)13-15-6-4-3-5-7-15/h3-9,12,22H,10-11,13H2,1-2H3 INCHIAUX=XECRLOWVBJVAFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109560 SCANS=7126 50.378868 2416.0 51.76936 2411.0 53.836281 2726.0 59.684219 2555.0 61.676991 2985.0 64.896004 3143.0 65.038986 6171.0 65.315567 2832.0 69.439529 2999.0 72.245567 2634.0 73.690933 2955.0 82.41011 3898.0 87.287781 3171.0 91.054314 1482884.0 162.321289 3170.0 186.053894 4499.0 187.198776 2837.0 191.831635 2860.0 236.106171 100726.0 262.997131 4123.0 264.10144 4925856.0 265.212616 4657.0 282.107697 4930.0 308.126801 19505.0 340.148926 40184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109561 PEPMASS=362.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylindole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12 INCHI=InChI=1S/C20H21NO4/c1-14-19(20(23)25-11-10-24-2)17-12-16(22)8-9-18(17)21(14)13-15-6-4-3-5-7-15/h3-9,12,22H,10-11,13H2,1-2H3 INCHIAUX=XECRLOWVBJVAFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109561 SCANS=7127 53.772701 3064.0 66.74868 3034.0 67.311172 2921.0 69.679916 2806.0 82.406311 2486.0 104.29425 3988.0 133.982559 2773.0 319.5224 2694.0 360.354767 5537.0 362.135437 4365645.0 380.144836 36231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109562 PEPMASS=343.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-cyanoindolyl)-N-(2-indol-3-ylethyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cn(CC(O)=NCCc2c[nH]c3ccccc23)c2ccccc12 INCHI=InChI=1S/C21H18N4O/c22-11-16-13-25(20-8-4-2-6-18(16)20)14-21(26)23-10-9-15-12-24-19-7-3-1-5-17(15)19/h1-8,12-13,24H,9-10,14H2,(H,23,26) INCHIAUX=PZRZOAZHORPBAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109562 SCANS=7128 62.378361 2913.0 67.141708 3096.0 82.410072 4360.0 103.053886 6069.0 115.054413 6697.0 117.060242 6192.0 117.069832 64501.0 118.064873 17063.0 130.065491 5635.0 143.072845 54142.0 143.633087 4608.0 144.080719 10836021.0 144.531952 4792.0 155.060043 124321.0 156.081726 7190.0 183.174545 4946.0 185.085022 4808.0 226.09726 35600.0 240.231812 270440.0 298.133881 21003.0 314.127319 49347.0 325.142029 4032.0 326.127319 117392.0 343.154755 2090397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109563 PEPMASS=387.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-cyanoindolyl)-N-(2-indol-3-ylethyl)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cn(CC(O)=NCCc2c[nH]c3ccccc23)c2ccccc12 INCHI=InChI=1S/C21H18N4O/c22-11-16-13-25(20-8-4-2-6-18(16)20)14-21(26)23-10-9-15-12-24-19-7-3-1-5-17(15)19/h1-8,12-13,24H,9-10,14H2,(H,23,26) INCHIAUX=PZRZOAZHORPBAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109563 SCANS=7129 51.306561 2667.0 60.26862 2419.0 62.78783 2581.0 63.187698 2848.0 66.695808 2644.0 70.013817 2607.0 82.431648 3233.0 102.055748 4920.0 106.401291 3070.0 112.985077 3524.0 118.697311 3538.0 122.053192 2594.0 136.26712 3125.0 138.157761 3187.0 141.0457 67094.0 146.060547 3386.0 153.045593 43737.0 154.053635 6389.0 155.06134 185224.0 159.091873 21025.0 169.040283 3328.0 181.040405 45738.0 185.071655 116677.0 198.066986 82024.0 199.050049 3072.0 211.710541 4182.0 216.988083 3101.0 254.984818 3220.0 282.979034 6257.0 302.984894 5475.0 341.140594 3408576.0 366.978271 4496.0 386.985321 15736.0 387.149506 4050.0 387.285492 5459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109564 PEPMASS=341.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-cyanoindolyl)-N-(2-indol-3-ylethyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cn(CC(O)=NCCc2c[nH]c3ccccc23)c2ccccc12 INCHI=InChI=1S/C21H18N4O/c22-11-16-13-25(20-8-4-2-6-18(16)20)14-21(26)23-10-9-15-12-24-19-7-3-1-5-17(15)19/h1-8,12-13,24H,9-10,14H2,(H,23,26) INCHIAUX=PZRZOAZHORPBAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109564 SCANS=7130 73.981117 3624.0 92.415329 3919.0 104.329659 3447.0 116.050774 5266.0 128.050339 8388.0 130.303116 3621.0 131.061356 8365.0 140.706787 4295.0 141.045654 655165.0 144.045609 8929.0 146.06076 39719.0 147.664825 4086.0 153.04567 460265.0 154.053482 152443.0 155.061325 1392069.0 157.039978 20883.0 159.092606 183641.0 160.039703 4860.0 167.061386 4249.0 169.040421 34196.0 181.040558 497683.0 185.071854 1782705.0 197.035675 35043.0 197.053558 4176.0 198.067139 947411.0 199.051682 36129.0 209.437027 14825.0 230.987381 5611.0 254.986145 21253.0 274.553772 3889.0 320.977692 22135.0 341.140625 13788153.0 342.798431 5700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109565 PEPMASS=365.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-cyanoindolyl)-N-(2-indol-3-ylethyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cn(CC(O)=NCCc2c[nH]c3ccccc23)c2ccccc12 INCHI=InChI=1S/C21H18N4O/c22-11-16-13-25(20-8-4-2-6-18(16)20)14-21(26)23-10-9-15-12-24-19-7-3-1-5-17(15)19/h1-8,12-13,24H,9-10,14H2,(H,23,26) INCHIAUX=PZRZOAZHORPBAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109565 SCANS=7131 59.907581 2561.0 63.703602 2599.0 71.08802 2832.0 76.897972 2443.0 104.298927 3308.0 104.754837 2663.0 135.042923 2454.0 136.231155 3267.0 144.080933 4499.0 155.072601 5739.0 160.075577 19338.0 162.090179 4895.0 163.038773 682270.0 174.091278 6242.0 186.09111 493906.0 202.10968 129587.0 204.101318 5249.0 234.71817 2805.0 240.230255 3023.0 246.209259 2973.0 262.213959 3367.0 307.269775 6529.0 347.135986 14998.0 348.122772 46881.0 351.132507 11502.0 364.627533 5660.0 365.13858 2686163.0 365.272064 72851.0 365.589142 3322.0 417.736298 3134.0 477.5961 2676.0 567.279297 3213.0 671.379456 3520.0 758.995972 3178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109566 PEPMASS=308.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carbonitrile CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,20H,18H2 INCHIAUX=UEOKKNWUTCMBLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109566 SCANS=7132 50.457298 3111.0 52.770618 2611.0 59.671139 2562.0 65.014053 58147.0 65.99839 2960.0 86.269112 3135.0 90.034012 3280.0 92.381142 3324.0 95.013702 3968.0 96.745689 2719.0 102.034149 3160.0 104.736816 3015.0 108.021843 7097.0 114.034866 33091.0 116.050438 15075.0 118.661743 4424.0 122.024834 58183.0 133.02948 5673.0 141.045944 76161.0 142.029816 19975.0 158.013306 3680.0 158.02475 255873.0 160.040436 139176.0 185.035782 961828.0 192.479858 2722.0 196.040771 5436.0 208.052704 26907.0 211.041824 3496.0 214.04982 3497.0 218.06308 3615.0 220.040298 30290.0 229.025604 16797.0 234.056747 5983.0 238.050995 100496.0 242.046021 397273.0 247.050369 5689.0 254.046722 6017.0 257.913361 2818.0 263.047394 15766.0 264.05481 12402.0 265.062775 17879.0 268.050018 6296.0 281.057892 19518.0 287.482635 2832.0 290.058014 14301.0 306.657318 3667.0 308.067871 4356009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109567 PEPMASS=310.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carbonitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,20H,18H2 INCHIAUX=UEOKKNWUTCMBLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109567 SCANS=7133 62.32906 2731.0 67.02935 10338.0 86.177643 2723.0 86.402061 3134.0 111.043907 276514.0 127.989479 2642.0 134.986755 3035.0 136.03952 4798.0 148.036743 2796.0 162.05484 3571.0 169.064056 3136.0 185.05928 19553.0 187.049896 938067.0 188.05336 20743.0 194.072495 16580.0 197.058182 21651.0 198.067215 4385.0 201.604279 3068.0 213.054031 10929.0 219.066956 6182.0 223.061493 17922.0 227.057068 59184.0 230.055801 6559.0 240.065536 3914.0 244.059952 754492.0 255.517365 3251.0 263.080536 28421.0 264.089386 12300.0 283.06366 3192.0 286.927094 6854.0 293.080322 6785.0 296.077728 37950.0 310.081421 3780244.0 318.389069 3111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109568 PEPMASS=617.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carbonitrile CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,20H,18H2 INCHIAUX=UEOKKNWUTCMBLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109568 SCANS=7134 65.014267 28395.0 74.550232 3880.0 78.225067 3115.0 122.024963 6558.0 136.218201 3918.0 141.045654 13210.0 143.82309 3086.0 158.024597 59245.0 160.040237 40693.0 185.035583 316266.0 208.053116 6383.0 210.047119 5118.0 220.040039 4410.0 229.026169 4948.0 238.050873 29295.0 242.045868 566179.0 249.046356 3823.0 254.046326 12582.0 264.05426 4506.0 265.060883 7280.0 281.057404 26284.0 290.056305 6229.0 308.067688 2642876.0 574.169373 4401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109569 PEPMASS=332.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carbonitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,20H,18H2 INCHIAUX=UEOKKNWUTCMBLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109569 SCANS=7135 52.54921 2106.0 65.229759 2523.0 71.770737 2526.0 79.206802 2155.0 86.483559 2527.0 104.275581 2846.0 146.58371 2176.0 187.050217 3343.0 217.043045 17239.0 284.812012 2557.0 308.900787 2658.0 312.368744 2337.0 313.993774 2552.0 332.063232 264947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109570 PEPMASS=433.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O7M2R CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15+,16+,17+,19+,20+,21-,22+/m1/s1 INCHIAUX=OHCQJHSOBUTRHG-ZYIXGEAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109570 SCANS=7136 69.275146 2944.0 82.392387 3036.0 104.278053 3386.0 104.285492 3195.0 123.117058 11889.0 179.005783 4173.0 190.059845 4409.0 355.188141 4615.0 407.548981 3060.0 415.208008 48516.0 433.219116 6233550.0 435.581604 4373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109571 PEPMASS=393.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O7M2R CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15+,16+,17+,19+,20+,21-,22+/m1/s1 INCHIAUX=OHCQJHSOBUTRHG-ZYIXGEAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109571 SCANS=7137 55.05471 3291.0 63.04385 2322.0 67.054573 58807.0 69.070068 11725.0 71.049156 5578.0 73.9533 3025.0 81.069923 25085.0 83.049026 11713.0 85.064888 10248.0 88.112106 11647.0 93.069946 2752.0 95.049187 140545.0 95.056091 4990.0 95.085541 58107.0 97.064697 23116.0 97.100998 5016.0 97.629768 2817.0 99.080292 12857.0 105.069817 4338.0 107.085327 12018.0 109.064796 5312.0 109.100647 10692.0 113.059601 58344.0 113.096008 138591.0 118.656433 3086.0 119.085487 47437.0 119.949768 2551.0 121.064659 5231.0 121.10083 17344.0 123.080116 16336.0 123.116783 38533.0 125.05941 3661.0 131.084641 3264.0 133.100952 49833.0 135.080002 12476.0 135.116379 5808.0 137.058884 3790.0 139.075653 3079.0 141.054489 128929.0 141.091034 10371.0 143.086212 2881.0 145.101364 3967.0 147.080475 12041.0 147.116577 18890.0 149.132278 4192.0 151.075348 20382.0 151.111832 6102.0 153.126663 3504.0 157.100769 5645.0 159.079437 3305.0 159.116623 14264.0 161.095856 6365.0 161.132675 5351.0 163.111359 14422.0 165.0914 3775.0 165.126892 13609.0 171.079636 3001.0 171.116577 5586.0 173.132294 22371.0 175.111771 27596.0 175.147919 68722.0 177.127365 17679.0 183.117004 3661.0 185.096619 5444.0 185.132584 3769.0 187.110443 4486.0 187.147949 3891.0 189.126953 6064.0 191.142868 81158.0 193.122452 21877.0 193.15831 6188.0 195.138229 3247.0 201.127258 85368.0 203.142883 80878.0 207.138626 2912.0 209.153137 5871.0 211.130997 6361.0 213.126907 4877.0 217.120895 3387.0 219.137527 65330.0 221.152786 18120.0 227.142319 2960.0 229.121933 3768.0 233.153427 6049.0 235.13266 11961.0 237.147491 19801.0 239.163849 10582.0 241.195236 5908.0 245.154221 3450.0 247.132385 20822.0 251.164337 12998.0 253.142548 5455.0 259.170135 26362.0 263.164734 3412.0 265.143036 14138.0 269.189301 20521.0 277.180023 4974.0 281.17392 13557.0 287.19928 14908.0 297.167542 142008.0 315.194611 77096.0 323.18161 3850.0 325.163391 6142.0 333.205261 41754.0 347.223846 3232.0 357.203766 6212.0 375.215881 112094.0 393.226044 270670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109572 PEPMASS=409.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1O7M2R CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15+,16+,17+,19+,20+,21-,22+/m1/s1 INCHIAUX=OHCQJHSOBUTRHG-ZYIXGEAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109572 SCANS=7138 59.01334 309263.0 66.744621 2401.0 92.382057 2695.0 104.431396 2367.0 109.03009 2285.0 112.036911 2217.0 189.091888 3222.0 203.802368 2301.0 275.165283 9738.0 291.159149 3455.0 313.179047 10411.0 331.190948 14176.0 349.201294 40871.0 367.213348 33219.0 409.2229 103174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109573 PEPMASS=369.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-{2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}a cetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)cc1 INCHI=InChI=1S/C21H20O6/c1-13(2)26-20(22)12-25-16-8-9-17-18(11-16)27-19(21(17)23)10-14-4-6-15(24-3)7-5-14/h4-11,13H,12H2,1-3H3/b19-10- INCHIAUX=JZVNUPHKNLASQE-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109573 SCANS=7139 53.142941 2988.0 70.829292 3280.0 72.435837 3278.0 73.94796 2887.0 74.541023 3524.0 75.912987 2859.0 87.484329 2846.0 91.512482 3110.0 98.053726 3010.0 104.280273 3993.0 107.04792 4131.0 118.040817 5099.0 136.197205 3323.0 155.605423 4097.0 165.056213 4053.0 183.601288 3458.0 195.028656 6801.0 197.095245 22929.0 212.031387 7384.0 212.966904 4049.0 213.091171 3235.0 221.044754 4068.0 225.09079 6183.0 236.047394 3093.0 239.070496 7410.0 240.077744 24093.0 253.04892 5163.0 253.085236 4128.0 268.072662 521987.0 269.080688 160790.0 271.096222 66074.0 281.081177 16346.0 295.060303 18888.0 299.090576 6772.0 312.062012 40011.0 324.32254 5809.0 327.085907 2426582.0 354.109131 4793.0 369.132751 4194142.0 369.380432 28871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109574 PEPMASS=391.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-{2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}a cetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)cc1 INCHI=InChI=1S/C21H20O6/c1-13(2)26-20(22)12-25-16-8-9-17-18(11-16)27-19(21(17)23)10-14-4-6-15(24-3)7-5-14/h4-11,13H,12H2,1-3H3/b19-10- INCHIAUX=JZVNUPHKNLASQE-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109574 SCANS=7140 53.723381 2266.0 56.105991 2041.0 64.159149 2661.0 75.347519 2288.0 104.289459 2714.0 149.023224 13431.0 210.301102 3161.0 349.066589 18778.0 391.114716 1072023.0 409.126648 9188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109575 PEPMASS=387.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[(4-methylphenyl)sulfonyl]amino}propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C20H22N2O4S/c1-3-26-20(23)19(12-15-13-21-18-7-5-4-6-17(15)18)22-27(24,25)16-10-8-14(2)9-11-16/h4-11,13,19,21-22H,3,12H2,1-2H3 INCHIAUX=YCNXJLYOYVQVPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109575 SCANS=7141 91.054367 7844.0 104.289368 3997.0 109.064819 4328.0 117.057343 3740.0 117.06916 5665.0 118.064659 33392.0 119.060219 4385.0 130.064941 400195.0 131.071793 16986.0 132.080643 19710.0 142.065048 44902.0 143.072723 374005.0 144.044281 36938.0 144.080536 310428.0 144.090424 8007.0 146.05983 158029.0 155.015213 34555.0 156.068161 6798.0 157.07579 590393.0 158.083633 2403914.0 159.091507 25794.0 160.075089 16246.0 170.059692 150283.0 172.111786 114891.0 174.09108 840580.0 185.068604 3693.0 188.070419 45177.0 216.101532 4405153.0 231.112244 61692.0 232.120453 41638.0 313.099548 2029552.0 331.131805 4161.0 341.093567 19309.0 370.110229 5721.0 387.136292 1238027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109576 PEPMASS=409.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[(4-methylphenyl)sulfonyl]amino}propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C20H22N2O4S/c1-3-26-20(23)19(12-15-13-21-18-7-5-4-6-17(15)18)22-27(24,25)16-10-8-14(2)9-11-16/h4-11,13,19,21-22H,3,12H2,1-2H3 INCHIAUX=YCNXJLYOYVQVPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109576 SCANS=7142 73.956268 3418.0 84.030739 2995.0 112.331879 2881.0 118.657089 3318.0 124.03804 3533.0 209.01236 5021.0 278.045197 17220.0 312.190979 3417.0 335.080414 4822.0 381.087036 13308.0 406.942139 3572.0 409.118469 6914840.0 427.128143 16874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109577 PEPMASS=385.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[(4-methylphenyl)sulfonyl]amino}propanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C20H22N2O4S/c1-3-26-20(23)19(12-15-13-21-18-7-5-4-6-17(15)18)22-27(24,25)16-10-8-14(2)9-11-16/h4-11,13,19,21-22H,3,12H2,1-2H3 INCHIAUX=YCNXJLYOYVQVPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109577 SCANS=7143 61.254181 2522.0 63.96191 71158.0 63.965401 3345.0 73.975594 3377.0 106.066147 2803.0 107.050278 12229.0 112.985718 186015.0 115.729683 3156.0 120.159142 2856.0 155.017487 2732759.0 170.028397 228900.0 180.972931 35582.0 208.450211 6039.0 208.470169 5553.0 248.960678 57483.0 255.0578 31336.0 278.98587 11328.0 311.086121 133579.0 316.947662 6026.0 339.082245 3360.0 344.978424 17110.0 356.979828 3510.0 364.98291 12300.0 384.982544 56610.0 385.123169 1004819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109578 PEPMASS=431.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[(4-methylphenyl)sulfonyl]amino}propanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C20H22N2O4S/c1-3-26-20(23)19(12-15-13-21-18-7-5-4-6-17(15)18)22-27(24,25)16-10-8-14(2)9-11-16/h4-11,13,19,21-22H,3,12H2,1-2H3 INCHIAUX=YCNXJLYOYVQVPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109578 SCANS=7144 58.565392 2466.0 76.331963 2362.0 86.590858 2440.0 89.319557 2562.0 92.396294 3231.0 104.307404 2831.0 111.395302 2472.0 118.678917 3011.0 123.710518 2424.0 129.782974 2534.0 155.017349 94187.0 158.006531 2657.0 170.028839 4000.0 176.035782 3510.0 203.378769 2339.0 213.113846 3013.0 278.987305 2489.0 311.087311 3539.0 319.599548 2661.0 344.97522 4085.0 385.123199 104689.0 390.980621 4049.0 410.981628 5011.0 430.979431 40112.0 431.181274 5074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109579 PEPMASS=364.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(Cl)c1 INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-10(9(16)5-8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LWWCBDJAUWTGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109579 SCANS=7145 58.310589 2916.0 61.766602 2964.0 77.660004 3414.0 84.244827 2786.0 98.833572 2780.0 104.274117 3362.0 104.28598 3644.0 147.067627 15457.0 149.044693 5854.0 150.053589 5944.0 151.061188 25235.0 154.041779 34567.0 163.061264 4586.0 165.034698 5551.0 180.022079 3385.0 181.017563 276128.0 195.033325 1306496.0 213.043854 11401.0 222.169708 4154.0 223.028107 5493867.0 223.890656 3733.0 236.059738 6222.0 346.052887 16677.0 364.062103 486336.0 388.540009 3121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109580 PEPMASS=362.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(Cl)c1 INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-10(9(16)5-8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LWWCBDJAUWTGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109580 SCANS=7146 57.97496 3579.0 64.157562 2616.0 66.751823 2673.0 68.984268 2725.0 73.965889 2697.0 79.029449 3138.0 82.414879 2408.0 92.393097 2946.0 106.040352 3560.0 114.034599 11716.0 118.674782 2849.0 122.200951 2448.0 123.115891 2573.0 132.219498 3163.0 134.023697 5030.0 138.012207 2649.0 140.650467 2620.0 149.046982 346410.0 152.029053 4961.0 165.042068 17780.0 173.331573 3113.0 176.701279 3608.0 178.006653 16294.0 179.002533 9817.0 180.011368 583579.0 181.019211 318684.0 183.999481 10463.0 192.147842 2493.0 193.019211 84240.0 195.03476 103979.0 203.000931 38975.0 211.994492 92295.0 212.015274 4775.0 221.014114 145464.0 242.012131 127880.0 242.038437 5605.0 288.06604 111388.0 288.100372 4947.0 318.043121 165936.0 319.04306 3600.0 326.07254 30833.0 362.046234 741212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109581 PEPMASS=386.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(Cl)c1 INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-10(9(16)5-8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LWWCBDJAUWTGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109581 SCANS=7147 53.75264 2963.0 73.955681 2692.0 82.399551 3490.0 92.377083 3806.0 132.269058 2637.0 142.752151 2660.0 143.273758 2895.0 173.042984 12061.0 204.007462 90242.0 213.038223 3652.0 217.014801 4872.0 235.991028 4461.0 245.01004 37934.0 386.04425 4595855.0 405.611664 2818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109582 PEPMASS=725.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(Cl)c1 INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-10(9(16)5-8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LWWCBDJAUWTGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109582 SCANS=7148 62.012489 3192.0 64.62149 2657.0 72.699829 3076.0 73.815376 2986.0 79.420593 2747.0 92.515739 3334.0 97.470192 3116.0 102.391869 3377.0 149.04715 30557.0 180.011215 47726.0 181.019089 28475.0 195.035126 5546.0 211.994919 4769.0 221.014252 5698.0 244.9552 3366.0 278.143768 3112.0 288.065643 6664.0 342.841125 3202.0 362.048706 208911.0 382.348175 3068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109583 PEPMASS=392.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[3-(4,4,5,5-tetramethyl(1,3-dioxolan-2-yl)) phenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC(c2cccc(N=C(O)c3ccc4c(c3)OCO4)c2)OC1(C)C INCHI=InChI=1S/C21H23NO5/c1-20(2)21(3,4)27-19(26-20)14-6-5-7-15(10-14)22-18(23)13-8-9-16-17(11-13)25-12-24-16/h5-11,19H,12H2,1-4H3,(H,22,23) INCHIAUX=DQYIJBUZGOSMTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109583 SCANS=7149 50.249119 2780.0 68.953613 3230.0 110.792053 3572.0 120.367126 3171.0 200.241974 3138.0 210.514053 5937.0 292.057526 80114.0 334.105347 29127.0 392.146301 7159043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109584 PEPMASS=370.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[3-(4,4,5,5-tetramethyl(1,3-dioxolan-2-yl)) phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC(c2cccc(N=C(O)c3ccc4c(c3)OCO4)c2)OC1(C)C INCHI=InChI=1S/C21H23NO5/c1-20(2)21(3,4)27-19(26-20)14-6-5-7-15(10-14)22-18(23)13-8-9-16-17(11-13)25-12-24-16/h5-11,19H,12H2,1-4H3,(H,22,23) INCHIAUX=DQYIJBUZGOSMTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109584 SCANS=7150 51.23452 2366.0 55.054779 2499.0 55.109261 2265.0 57.56506 2677.0 83.085716 22065.0 95.049042 14385.0 101.09594 29937.0 104.284286 3392.0 118.057091 2589.0 120.044327 4870.0 123.043953 30919.0 140.231628 2229.0 144.966812 2302.0 148.039185 26227.0 149.0233 183692.0 211.287033 3369.0 262.162354 2530.0 270.075806 652001.0 334.319702 2385.0 342.00592 3544.0 343.200562 2446.0 370.157959 4184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109585 PEPMASS=368.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[3-(4,4,5,5-tetramethyl(1,3-dioxolan-2-yl)) phenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC(c2cccc(N=C(O)c3ccc4c(c3)OCO4)c2)OC1(C)C INCHI=InChI=1S/C21H23NO5/c1-20(2)21(3,4)27-19(26-20)14-6-5-7-15(10-14)22-18(23)13-8-9-16-17(11-13)25-12-24-16/h5-11,19H,12H2,1-4H3,(H,22,23) INCHIAUX=DQYIJBUZGOSMTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109585 SCANS=7151 53.272461 2242.0 53.5406 2023.0 69.388458 2419.0 91.01899 3430.0 92.095482 2500.0 93.034531 12563.0 93.307213 2416.0 100.934647 2260.0 108.826172 2574.0 109.029861 2703.0 118.661667 2713.0 121.029129 5807.0 122.025017 3208.0 187.086395 2373.0 201.529327 2863.0 240.066971 3142.0 268.061401 18659.0 310.108612 18275.0 338.137939 3404.0 340.154785 5826.0 367.98407 13667.0 368.150543 595885.0 387.170593 2601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109586 PEPMASS=404.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[3-(4,4,5,5-tetramethyl(1,3-dioxolan-2-yl)) phenyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC(c2cccc(N=C(O)c3ccc4c(c3)OCO4)c2)OC1(C)C INCHI=InChI=1S/C21H23NO5/c1-20(2)21(3,4)27-19(26-20)14-6-5-7-15(10-14)22-18(23)13-8-9-16-17(11-13)25-12-24-16/h5-11,19H,12H2,1-4H3,(H,22,23) INCHIAUX=DQYIJBUZGOSMTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109586 SCANS=7152 50.94635 2205.0 78.457153 2454.0 82.404633 2483.0 94.335052 2252.0 100.902168 2255.0 108.216316 2924.0 115.120613 2444.0 122.403557 2875.0 127.064529 2268.0 127.605278 2487.0 136.216919 2332.0 181.68602 2408.0 192.678467 2542.0 228.500259 2314.0 317.983063 3553.0 403.987732 4131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109587 PEPMASS=420.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-oxoethyl)-1-[(2-fluorophenyl)methyl] -3-hydroxyindolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CC1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C24H18FNO5/c25-18-7-3-1-5-16(18)13-26-19-8-4-2-6-17(19)24(29,23(26)28)12-20(27)15-9-10-21-22(11-15)31-14-30-21/h1-11,29H,12-14H2 INCHIAUX=HKFUIKBAIPRSKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109587 SCANS=7153 61.591999 2766.0 65.039162 13300.0 68.997437 6501.0 72.208878 2895.0 75.095337 2875.0 82.930031 3290.0 95.012512 4660.0 99.717827 3585.0 103.123077 3159.0 109.044777 19543.0 117.67437 3958.0 118.643181 3442.0 121.788887 3320.0 148.552734 4689.0 149.023193 6158326.0 149.495026 3476.0 165.054306 20253.0 185.376877 3763.0 222.26416 3199.0 256.075958 7443.0 319.215515 3303.0 360.101257 11700.0 402.113098 113302.0 402.168732 6425.0 420.123169 112041.0 420.240356 5197.0 436.850769 3031.0 511.12558 3397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109588 PEPMASS=442.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-oxoethyl)-1-[(2-fluorophenyl)methyl] -3-hydroxyindolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CC1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C24H18FNO5/c25-18-7-3-1-5-16(18)13-26-19-8-4-2-6-17(19)24(29,23(26)28)12-20(27)15-9-10-21-22(11-15)31-14-30-21/h1-11,29H,12-14H2 INCHIAUX=HKFUIKBAIPRSKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109588 SCANS=7154 78.417976 2782.0 105.964493 2762.0 149.059189 5695.0 202.291351 2903.0 278.058167 1461950.0 288.917114 2602.0 296.069275 12887.0 305.097015 3050.0 319.083405 38296.0 420.185638 3774.0 442.105225 2451009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109589 PEPMASS=450.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C22H16ClN5O2S/c1-13-17(26-21(30-13)14-7-9-15(23)10-8-14)11-31-22-27-18-19(24-12-25-20(18)29)28(22)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,24,25,29) INCHIAUX=JQKVRXWBUQDULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109589 SCANS=7155 66.736099 3849.0 69.033913 105790.0 71.303497 3590.0 82.387657 3807.0 131.610306 3432.0 137.016052 3173.0 138.010422 607492.0 154.110291 3464.0 156.021103 3825.0 185.397583 3461.0 206.036591 4884675.0 245.048874 979812.0 245.079865 5870.0 247.062332 18659.0 266.094025 5234.0 429.371338 3319.0 450.078003 3412680.0 461.68515 3132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109590 PEPMASS=448.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C22H16ClN5O2S/c1-13-17(26-21(30-13)14-7-9-15(23)10-8-14)11-31-22-27-18-19(24-12-25-20(18)29)28(22)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,24,25,29) INCHIAUX=JQKVRXWBUQDULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109590 SCANS=7156 50.209869 2696.0 57.975201 50801.0 58.382332 3396.0 66.74366 3324.0 74.586937 3241.0 91.294693 2735.0 92.025017 4804.0 92.384323 3480.0 104.288208 5199.0 109.655746 2971.0 118.65892 3305.0 141.046036 87352.0 173.017517 3938.0 183.04422 58872.0 184.052383 17836.0 211.06282 231488.0 228.612122 2715.0 241.019363 204004.0 241.04686 7717.0 242.0271 2360262.0 243.034805 753575.0 243.056137 16764.0 302.948639 2928.0 378.045074 3007.0 405.056274 6667.0 448.064575 924918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109591 PEPMASS=472.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C22H16ClN5O2S/c1-13-17(26-21(30-13)14-7-9-15(23)10-8-14)11-31-22-27-18-19(24-12-25-20(18)29)28(22)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,24,25,29) INCHIAUX=JQKVRXWBUQDULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109591 SCANS=7157 74.025192 2477.0 104.896561 2374.0 138.010284 22575.0 151.996872 2627.0 169.276596 2953.0 176.441208 2828.0 206.036652 131088.0 265.014648 57967.0 266.02243 81076.0 267.030701 151577.0 405.612854 3014.0 472.059967 2253540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109592 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3'-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccc(OC)cc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-9-12(21-2)6-7-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=WOEUTFRCQAFFOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109592 SCANS=7158 57.11916 2568.0 60.629059 2812.0 62.01442 2954.0 69.033836 4988.0 86.883842 3146.0 107.048759 21929.0 107.085533 5421.0 118.654556 3047.0 121.065063 4996.0 125.059349 3630.0 126.847252 2959.0 129.054474 4042.0 135.0439 209331.0 135.080215 20459.0 136.21434 3311.0 137.059433 70643.0 147.064468 5171.0 151.038727 54746.0 163.038376 23997.0 163.736603 2734.0 165.075912 3811.0 168.041779 3044.0 168.687317 2808.0 181.04866 6075.0 211.074814 3304.0 225.090042 3276.0 228.07756 11592.0 239.070343 6376.0 243.101135 11981.0 256.072449 117711.0 267.065186 36455.0 276.153717 6069.0 277.989868 2935.0 283.058289 4501.0 284.067352 137273.0 293.39444 3773.0 297.076141 3583.0 297.752533 3649.0 298.077179 3399.0 299.090668 5588486.0 300.433502 3142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109593 PEPMASS=377.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3-trihydroquinazolin-4-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2O)cc1 INCHI=InChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)24-21(18-12-11-16(28-2)13-20(18)25)23-19-6-4-3-5-17(19)22(24)26/h3-13,21,23,25H,1-2H3 INCHIAUX=UPXMYVPGRWFYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109593 SCANS=7159 55.29467 2651.0 58.487701 2942.0 61.2216 3303.0 78.325783 2671.0 102.801552 2997.0 103.893669 3397.0 118.667374 2941.0 120.044243 31149.0 123.814423 2791.0 130.02861 120727.0 130.03952 4193.0 132.044418 4828.0 137.023758 3231.0 167.072968 6871.0 168.706314 2820.0 183.067734 5499.0 194.059814 5800.0 210.090866 6463.0 211.062073 14465.0 226.086243 2943.0 232.617523 2935.0 239.057205 168229.0 254.08078 3403463.0 258.111481 3986.0 272.091095 6554.0 348.945923 3001.0 358.658813 3843.0 359.137634 36054.0 377.148773 1674600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109594 PEPMASS=399.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3-trihydroquinazolin-4-o ne CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2O)cc1 INCHI=InChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)24-21(18-12-11-16(28-2)13-20(18)25)23-19-6-4-3-5-17(19)22(24)26/h3-13,21,23,25H,1-2H3 INCHIAUX=UPXMYVPGRWFYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109594 SCANS=7160 54.08094 3132.0 62.943039 2841.0 132.330322 2911.0 157.970673 3531.0 185.133911 3290.0 204.777664 3039.0 285.709778 2991.0 347.249695 3922.0 384.107513 7313.0 399.130859 5876856.0 417.147858 5124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109595 PEPMASS=375.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3-trihydroquinazolin-4-o ne CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2O)cc1 INCHI=InChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)24-21(18-12-11-16(28-2)13-20(18)25)23-19-6-4-3-5-17(19)22(24)26/h3-13,21,23,25H,1-2H3 INCHIAUX=UPXMYVPGRWFYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109595 SCANS=7161 72.757423 3144.0 73.97097 3137.0 82.419289 3232.0 83.458351 2623.0 92.401222 3484.0 96.997787 2551.0 102.956467 13881.0 104.312897 2936.0 108.021553 37708.0 112.315826 2646.0 123.044922 36469.0 130.014847 2764.0 133.016678 31607.0 134.024551 1291121.0 139.910629 2917.0 148.039932 34169.0 194.060669 3407.0 210.056229 5222.0 211.063782 19552.0 213.904877 2566.0 237.067368 20564.0 238.051025 125815.0 238.077515 5516.0 238.931335 3413.0 241.074768 12152.0 252.066833 4674.0 253.072983 6840.0 256.098419 11987.0 318.784363 2801.0 345.085663 4390.0 359.103149 5886.0 360.111816 254107.0 375.135223 2580929.0 378.673584 2876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109596 PEPMASS=421.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3-trihydroquinazolin-4-o ne CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2O)cc1 INCHI=InChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)24-21(18-12-11-16(28-2)13-20(18)25)23-19-6-4-3-5-17(19)22(24)26/h3-13,21,23,25H,1-2H3 INCHIAUX=UPXMYVPGRWFYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109596 SCANS=7162 74.974113 2432.0 86.975471 2486.0 92.390953 2919.0 93.58194 2471.0 117.545349 2481.0 122.206718 2382.0 134.024734 43431.0 148.958084 10866.0 208.726028 5465.0 216.944473 4684.0 241.660248 2722.0 284.932007 11582.0 303.243225 2970.0 352.857147 4631.0 360.113434 9975.0 375.134979 102177.0 378.347626 3010.0 420.985931 2940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109597 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109597 SCANS=7163 61.20002 2048.0 82.392822 2845.0 91.018753 9397.0 92.368271 3098.0 116.502022 2435.0 121.029602 29503.0 135.008698 63539.0 139.040695 2763.0 148.956924 11551.0 149.024063 15242.0 153.019791 25178.0 157.959595 2474.0 163.003891 50825.0 172.299911 2309.0 216.922424 8427.0 216.966812 3299.0 229.051086 10866.0 241.049484 3975.0 257.046631 3846.0 285.040741 534444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109598 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109598 SCANS=7164 61.560711 3300.0 66.732826 3530.0 79.25238 4338.0 92.365494 4086.0 93.033493 26914.0 95.049057 8496.0 108.697838 4393.0 109.028107 9346.0 121.028351 180631.0 123.043777 16252.0 124.542709 3983.0 132.867294 4153.0 137.023209 462470.0 141.070526 4562.0 147.080887 4781.0 149.023209 307499.0 150.03067 15832.0 157.064209 15553.0 161.060425 5771.0 163.038513 15818.0 167.033737 40761.0 175.074966 20643.0 179.034027 22760.0 185.059814 105076.0 189.05397 17036.0 191.033203 7386.0 197.058914 16095.0 199.038086 5122.0 203.071213 44719.0 207.064621 22489.0 211.304108 3506.0 211.325943 5972.0 213.054276 364029.0 217.049042 20054.0 223.038742 9424.0 231.064697 205366.0 241.049042 314009.0 244.046707 4506.0 245.931091 16286.0 251.035141 8976.0 258.052094 63957.0 259.059814 56152.0 263.904297 6206.0 263.940918 28418.0 269.043854 187694.0 270.05069 8865.0 285.805695 22173.0 286.046539 8550.0 287.054565 21815188.0 288.311249 20652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109599 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109599 SCANS=7165 70.547661 2664.0 77.94175 2173.0 79.81369 2353.0 82.409737 2855.0 90.501328 2329.0 91.018692 35670.0 92.393143 3770.0 93.034523 2702.0 109.029472 4184.0 121.019821 4848.0 121.029556 125927.0 126.250587 2340.0 135.008911 243999.0 139.040024 12428.0 149.02449 52382.0 153.019424 104589.0 163.003799 179101.0 169.948624 2571.0 196.93634 2524.0 197.060425 2946.0 211.040207 5556.0 213.055954 14901.0 229.050644 32285.0 239.034393 5280.0 240.043701 3593.0 241.050568 17545.0 257.045654 26445.0 285.040527 1714560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109600 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109600 SCANS=7166 51.662159 2535.0 79.422127 2621.0 93.033493 3202.0 121.028374 43449.0 137.02327 109454.0 149.023193 82949.0 149.845932 2826.0 150.031219 3517.0 167.034851 6840.0 179.033539 4535.0 185.059143 25672.0 189.05481 2928.0 197.058655 5710.0 200.743149 2679.0 203.070374 6229.0 212.287994 3740.0 213.032791 5031.0 213.054504 96271.0 231.065231 48095.0 241.049225 84230.0 251.034042 3520.0 258.052124 15021.0 259.059753 14314.0 263.904358 11599.0 269.044037 53658.0 270.050079 3089.0 280.100861 2817.0 287.054657 5318303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109601 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109601 SCANS=7167 51.208328 2549.0 53.940189 3418.0 67.239464 2845.0 67.814499 2893.0 80.705582 3220.0 81.046677 2892.0 82.387177 3123.0 91.018806 11271.0 92.364838 3125.0 121.02951 71173.0 135.008835 175738.0 149.024399 23515.0 153.019287 45207.0 163.003799 159806.0 174.956238 3773.0 185.05925 3872.0 201.993896 3020.0 213.056091 3928.0 229.050674 17546.0 241.050171 12932.0 257.046021 23168.0 277.958771 3281.0 285.04068 2048197.0 304.917084 3216.0 434.870087 6852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109602 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109602 SCANS=7168 66.754051 2646.0 82.413857 4149.0 102.501297 3017.0 121.029442 4775.0 126.07222 2605.0 135.008667 16791.0 153.018814 9691.0 163.003937 15438.0 174.956619 4222.0 177.073151 2707.0 211.25618 4749.0 218.927521 2526.0 285.040497 310886.0 294.249969 3192.0 304.915436 4077.0 336.211609 2913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109603 PEPMASS=496.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(17-12-21(32-2)26(34-4)22(13-17)33-3)25-19(29-14)10-16(11-20(25)30)15-6-8-18(28)9-7-15/h6-9,12-13,16,24,29H,10-11H2,1-5H3 INCHIAUX=MZTJYRCGYQKHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109603 SCANS=7169 55.926731 3033.0 57.90694 2727.0 65.002838 4676.0 78.918694 6522.0 81.034492 3884.0 92.388496 4157.0 95.013573 7695.0 97.029358 13071.0 104.300377 3829.0 109.029358 15407.0 110.000893 14064.0 112.988037 4220.0 120.993423 6028.0 123.008774 4845.0 125.024323 24375.0 125.995811 35005.0 129.990997 4370.0 131.869812 3346.0 137.024384 75812.0 137.995895 33989.0 139.003647 5148.0 141.019562 15049.0 149.048599 5858.0 153.019226 48100.0 153.055771 26386.0 153.990829 16614.0 155.035049 14792.0 155.230087 3269.0 164.071701 95419.0 168.042801 20218.0 169.014862 4928.0 172.541321 3289.0 181.038971 4875.0 185.93222 6661.0 200.955978 4507.0 208.798233 13011.0 211.061691 3765.0 216.066605 81091.0 252.057343 5550.0 258.068878 18597.0 268.056091 13096.0 270.068726 34540.0 272.049469 7190.0 273.056763 6927.0 282.07251 3970.0 284.051758 4066.0 284.08429 7200.0 296.050415 5948.0 298.150269 3565.0 299.077759 6276.0 300.08136 12701.0 313.051788 58328.0 314.102875 36745.0 315.11145 11732.0 326.059998 3801.0 328.074738 270337.0 359.875336 3636.0 376.075439 3765.0 390.091095 18897.0 391.060516 31141.0 392.069458 28772.0 402.050323 4577.0 406.085358 132352.0 407.093445 82463.0 419.05722 20353.0 420.100098 16483.0 422.116821 96201.0 434.07962 71818.0 435.088867 25220.0 436.094177 4568.0 449.098694 3640.0 450.112244 39486.0 451.083466 25888.0 452.124603 6508.0 464.126495 7829.0 466.10611 98441.0 481.129395 59489.0 496.153412 3922581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109604 PEPMASS=498.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(17-12-21(32-2)26(34-4)22(13-17)33-3)25-19(29-14)10-16(11-20(25)30)15-6-8-18(28)9-7-15/h6-9,12-13,16,24,29H,10-11H2,1-5H3 INCHIAUX=MZTJYRCGYQKHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109604 SCANS=7170 60.13345 3233.0 82.429543 2809.0 103.265701 2742.0 136.881714 2941.0 137.801071 3067.0 149.047974 2707.0 151.880051 2681.0 160.039062 11595.0 164.070312 12405.0 190.086685 2759.0 192.065338 144911.0 198.040848 2740.0 209.625427 6443.0 218.081573 10884.0 257.293427 2870.0 268.371826 3223.0 270.067505 12278.0 292.350677 3244.0 296.129028 37700.0 298.062256 57436.0 315.218048 3391.0 325.088104 3078.0 330.088806 2233320.0 408.950653 3149.0 466.141357 30555.0 498.158844 17980.0 522.945557 2663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109605 PEPMASS=520.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(17-12-21(32-2)26(34-4)22(13-17)33-3)25-19(29-14)10-16(11-20(25)30)15-6-8-18(28)9-7-15/h6-9,12-13,16,24,29H,10-11H2,1-5H3 INCHIAUX=MZTJYRCGYQKHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109605 SCANS=7171 65.9972 3006.0 82.394081 3432.0 82.444794 2999.0 92.372017 4119.0 212.980942 3950.0 276.059723 3234.0 490.109009 4264.0 505.12677 19226.0 520.149231 5028891.0 538.161682 23673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109606 PEPMASS=542.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(17-12-21(32-2)26(34-4)22(13-17)33-3)25-19(29-14)10-16(11-20(25)30)15-6-8-18(28)9-7-15/h6-9,12-13,16,24,29H,10-11H2,1-5H3 INCHIAUX=MZTJYRCGYQKHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109606 SCANS=7172 50.509041 2260.0 51.446388 2432.0 61.517471 2383.0 61.5355 2570.0 90.306953 2448.0 92.388321 3152.0 118.668282 3640.0 128.463074 2770.0 193.25325 2729.0 200.310135 2727.0 215.995621 2605.0 328.07431 5264.0 466.281952 2682.0 496.152771 102868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109607 PEPMASS=375.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C16H17F3N2O5/c1-3-25-11-6-9(4-5-10(11)22)13-12(8(2)20-15(24)21-13)14(23)26-7-16(17,18)19/h4-6,13,22H,3,7H2,1-2H3,(H2,20,21,24) INCHIAUX=UXMPTDXXFKSNDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109607 SCANS=7173 50.655529 3119.0 61.040119 75252.0 74.037552 3237.0 82.392387 3199.0 96.008087 3278.0 137.034424 68336.0 143.048843 17545.0 145.028091 11541.0 158.059937 3329.0 159.044174 13265.0 160.051285 5546.0 161.058884 4306.0 163.039566 6465.0 166.085495 13956.0 186.031281 7180.0 186.053711 4046.0 187.038834 885983.0 188.045731 3239.0 189.091019 12823.0 191.070282 72596.0 203.035538 3918.0 203.057037 12226.0 204.041443 82796.0 204.065536 26006.0 204.10144 82015.0 212.034225 3574.0 215.070053 773282.0 232.072113 76757.0 232.096588 234519.0 237.047836 476766.0 241.048111 22142.0 249.07251 4418.0 258.076813 6183.0 259.057343 31133.0 267.047394 11448.0 269.041687 57325.0 273.037384 5776.0 275.101654 19416.0 286.043732 5534.0 287.05246 169635.0 287.08725 10053.0 292.10022 5989.0 295.236511 3087.0 315.083313 1605983.0 332.109344 33635.0 358.087433 4154.0 375.115631 1359915.0 393.125519 5637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109608 PEPMASS=373.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C16H17F3N2O5/c1-3-25-11-6-9(4-5-10(11)22)13-12(8(2)20-15(24)21-13)14(23)26-7-16(17,18)19/h4-6,13,22H,3,7H2,1-2H3,(H2,20,21,24) INCHIAUX=UXMPTDXXFKSNDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109608 SCANS=7174 68.924301 2729.0 68.995377 14310.0 69.112 2561.0 73.954521 3178.0 81.378372 2964.0 92.379677 3175.0 99.006241 21246.0 146.961563 4595.0 151.037766 2634.0 160.016708 57309.0 161.024567 4981.0 165.056076 4289.0 174.956192 49982.0 187.07637 4184.0 188.071609 11597.0 189.056 863058.0 201.043167 13436.0 202.050476 13315.0 209.82254 5307.0 216.055084 23054.0 227.04631 28549.0 230.082703 69650.0 235.033142 2938.0 242.98761 2934.0 243.041489 61615.0 244.049026 88475.0 245.058136 2847.0 273.088318 217952.0 284.053436 10934.0 286.032654 4147.0 300.048981 45397.0 301.058105 4711.0 302.064545 3182.0 304.914368 99356.0 328.984985 2530.0 330.0961 282480.0 373.101868 1025381.0 516.179626 2874.0 559.756042 2915.0 673.721252 3080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109609 PEPMASS=749.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C16H17F3N2O5/c1-3-25-11-6-9(4-5-10(11)22)13-12(8(2)20-15(24)21-13)14(23)26-7-16(17,18)19/h4-6,13,22H,3,7H2,1-2H3,(H2,20,21,24) INCHIAUX=UXMPTDXXFKSNDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109609 SCANS=7175 60.7612 3701.0 61.040169 35089.0 80.417572 4151.0 90.346291 3422.0 114.986641 3498.0 119.359917 3254.0 136.205353 4991.0 137.034592 26374.0 143.04892 5432.0 148.930817 3476.0 164.034424 5477.0 166.08606 29616.0 184.210373 3720.0 187.038879 472290.0 189.091187 5955.0 191.070923 30991.0 192.065338 82908.0 204.042038 24072.0 204.064606 7369.0 204.101746 54176.0 208.31337 14698.0 215.070175 501800.0 232.072296 49411.0 232.096802 137588.0 237.047974 275465.0 241.047668 5590.0 259.056854 16857.0 267.044708 4410.0 269.041656 26077.0 275.102417 16490.0 286.044159 6157.0 287.052399 122143.0 287.086029 6452.0 291.208801 3882.0 305.411102 4155.0 315.083405 661435.0 332.109406 14558.0 352.033234 4026.0 375.115906 2941067.0 393.124481 8970.0 416.143005 101744.0 419.153107 3911.0 435.176025 6083.0 699.070129 4500.0 749.225769 21552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109610 PEPMASS=330.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(2-furylmethyl)-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12 INCHI=InChI=1S/C18H19NO5/c1-12-17(18(21)24-9-8-22-2)15-10-13(20)5-6-16(15)19(12)11-14-4-3-7-23-14/h3-7,10,20H,8-9,11H2,1-2H3 INCHIAUX=URGMNEBQCDTMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109610 SCANS=7176 52.031151 2910.0 53.039028 34382.0 59.049519 4876.0 76.268127 2797.0 80.444633 2754.0 80.914421 3267.0 81.033752 3870413.0 87.218468 3665.0 123.608681 3237.0 132.390076 2911.0 135.309601 3158.0 153.1017 3345.0 157.957474 3966.0 204.51123 3292.0 208.374146 6974.0 227.649277 3560.0 254.080856 6195806.0 272.087799 5348.0 298.107422 29232.0 330.132172 50315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109611 PEPMASS=352.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(2-furylmethyl)-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12 INCHI=InChI=1S/C18H19NO5/c1-12-17(18(21)24-9-8-22-2)15-10-13(20)5-6-16(15)19(12)11-14-4-3-7-23-14/h3-7,10,20H,8-9,11H2,1-2H3 INCHIAUX=URGMNEBQCDTMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109611 SCANS=7177 82.390053 3070.0 89.391823 2796.0 90.860809 2572.0 219.737686 2748.0 262.103668 3192.0 277.032135 6053.0 307.079529 2980.0 350.412811 3901.0 352.115021 4609310.0 352.826477 3140.0 370.124725 40847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109612 PEPMASS=345.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GIBBERELLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109612 SCANS=7178 57.03389 3661.0 58.081409 2442.0 60.992458 3800.0 62.986069 2498.0 66.754593 2457.0 67.394798 2674.0 69.034058 3674.0 71.045723 4894.0 71.04982 121379.0 73.029137 31170.0 83.049873 119360.0 88.122322 2591.0 92.386177 3248.0 107.049911 3409.0 113.85688 3024.0 143.086182 597861.0 145.065247 3109.0 147.080917 4771.0 157.065063 12110.0 161.096573 31764.0 171.080933 3206.0 173.09668 4469.0 175.0755 6082.0 183.081161 5341.0 197.096603 6436.0 197.133316 4992.0 199.112122 6143.0 201.128326 17570.0 213.127838 27604.0 219.117218 3378.0 221.133118 254077.0 225.091721 18114.0 227.107452 131826.0 235.11203 15304.0 237.128708 13813.0 239.143707 205110.0 241.123672 4297.0 243.138565 4189.0 251.108429 6329.0 253.123123 106919.0 255.138641 6212.0 257.1539 40975.0 269.117828 11043.0 271.098114 39166.0 271.130737 5650.0 283.133453 76523.0 301.144226 48057.0 327.12381 6240.0 336.768158 2545.0 345.133972 1248391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109613 PEPMASS=329.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GIBBERELLIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109613 SCANS=7179 55.018311 3588.0 67.054489 4655.0 69.034103 3393.0 79.05452 21321.0 81.070091 7245.0 83.049179 14659.0 83.185333 2912.0 91.054031 5930.0 91.672493 2997.0 93.069809 2952.0 95.049271 119308.0 97.064758 18707.0 98.984207 39593.0 105.069794 15366.0 107.085709 3465.0 108.708153 3162.0 109.064537 14351.0 111.043922 4925.0 117.069901 4235.0 119.085312 6376.0 121.064537 3573.0 129.069794 12950.0 131.085724 35737.0 135.080063 13806.0 141.07045 3596.0 143.08551 55281.0 145.064972 5418.0 145.100922 24774.0 147.0802 12543.0 153.070267 3016.0 155.085342 63894.0 157.101349 28252.0 159.080673 21575.0 165.055115 3696.0 165.069153 4886.0 167.085876 18800.0 168.093567 3430.0 169.064484 4056.0 169.101044 39162.0 171.080215 14970.0 171.116455 4609.0 173.096329 6932.0 174.992249 5382.0 175.075333 13387.0 176.988831 5146.0 178.077698 22196.0 179.085327 108343.0 180.093216 104486.0 181.101028 34237.0 183.080643 7246.0 183.11676 24694.0 185.096558 7424.0 187.075226 17322.0 189.090393 3171.0 191.085297 13868.0 192.093445 42185.0 193.101135 310805.0 194.109558 12630.0 194.857208 3210.0 195.079926 16350.0 195.116699 104266.0 196.088257 5483.0 197.095886 29211.0 197.132217 37251.0 199.075073 7105.0 199.110275 25349.0 199.146652 3589.0 201.090546 4089.0 204.093643 4515.0 206.108826 70337.0 208.087265 4194.0 209.096512 75106.0 209.13205 103618.0 211.111404 52432.0 211.146759 29797.0 213.091553 5031.0 213.127975 21590.0 219.117767 46138.0 221.132385 516897.0 222.103485 14217.0 223.075989 5904.0 223.111237 50526.0 224.084564 3799.0 224.118774 5568.0 225.12648 22751.0 227.106003 20239.0 227.142715 35233.0 237.091248 20603.0 237.127151 215444.0 239.142807 1191891.0 241.091141 3939.0 241.121979 67699.0 247.111252 15391.0 249.127426 15515.0 252.998962 4558.0 255.102371 37146.0 255.137497 231905.0 265.094574 6483.0 265.12204 261696.0 267.137665 501104.0 281.658325 3096.0 283.132477 964349.0 285.148285 96645.0 293.116608 19688.0 301.143036 315171.0 311.127289 711853.0 329.138123 768624.0 347.151062 6537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109614 PEPMASS=691.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GIBBERELLIC ACID CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109614 SCANS=7180 53.729351 3374.0 57.034061 5233.0 60.99284 5118.0 68.215263 3506.0 69.034218 4501.0 71.045563 8593.0 71.049942 219919.0 73.029282 26000.0 83.044563 7303.0 83.050056 186229.0 98.861641 3531.0 143.086487 962548.0 147.080963 5507.0 157.06514 16323.0 159.080261 7613.0 161.096817 40226.0 175.075699 6661.0 185.096603 7473.0 197.096909 7380.0 197.133026 8955.0 199.11351 9001.0 201.128586 24954.0 213.128189 45323.0 221.133331 427179.0 225.0923 17079.0 227.107788 138852.0 235.112732 20740.0 237.128403 15052.0 239.143845 303804.0 239.309662 4825.0 241.123596 5642.0 243.139542 5167.0 251.108322 4614.0 253.12323 131199.0 255.139542 6273.0 257.154816 68598.0 269.117828 8015.0 271.098175 65969.0 271.13092 10322.0 273.059052 4441.0 283.133423 119725.0 301.14386 60965.0 327.123932 6991.0 329.335175 4397.0 345.134125 5040968.0 346.139496 21866.0 414.693512 4166.0 544.873108 4834.0 617.901001 4744.0 650.628296 4191.0 691.276306 864867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109615 PEPMASS=391.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-({[2-(5-methoxy-2-methylindol-3-yl)ethyl]amino}sulfonyl)-6-methyl-1,3-dihydr opyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3c(C)nc(O)nc3O)c2c1 INCHI=InChI=1S/C17H20N4O5S/c1-9-12(13-8-11(26-3)4-5-14(13)19-9)6-7-18-27(24,25)15-10(2)20-17(23)21-16(15)22/h4-5,8,18-19H,6-7H2,1-3H3,(H2,20,21,22,23) INCHIAUX=UAIWBWUCFKDRPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109615 SCANS=7181 57.97504 5839.0 63.961979 59388.0 64.969597 12275.0 66.742233 3480.0 70.029167 5712.0 72.008743 99119.0 75.985687 4811.0 76.969856 6913.0 77.964867 4530.0 78.985474 5905.0 79.957031 17165.0 79.980873 3519.0 80.400803 2941.0 83.061081 21038.0 84.045273 24507.0 86.024361 16572.0 91.98082 14370.0 92.376297 4451.0 93.176804 3124.0 96.032761 4096.0 97.040367 7080.0 98.55983 3551.0 104.281731 3177.0 105.001419 5180.0 106.980789 161493.0 106.988922 5496.0 113.035393 13473.0 117.996674 19281.0 118.96804 25989.0 119.794518 2816.0 119.976112 119509.0 119.985947 5508.0 125.025482 6354.0 125.035683 169158.0 132.983597 5268.0 148.007248 12594.0 159.994843 34575.0 160.076721 18470.0 160.986969 4902.0 161.002533 128094.0 171.068665 35241.0 172.076752 6699.0 174.956406 3932.0 186.092361 250299.0 187.989197 24607.0 200.095551 6224.0 201.102982 32219.0 203.118637 4509.0 204.008438 13881.0 209.784119 11851.0 214.086548 13419.0 215.118988 12493.0 225.104141 5750.0 227.119888 11497.0 228.090149 35842.0 229.098129 131411.0 231.11441 14263.0 243.113724 31470.0 256.146149 19382.0 259.108643 388233.0 279.082428 6634.0 300.134552 34085.0 305.09613 15900.0 307.075592 285258.0 348.102173 568077.0 391.108246 5100165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109616 PEPMASS=393.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-({[2-(5-methoxy-2-methylindol-3-yl)ethyl]amino}sulfonyl)-6-methyl-1,3-dihydr opyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3c(C)nc(O)nc3O)c2c1 INCHI=InChI=1S/C17H20N4O5S/c1-9-12(13-8-11(26-3)4-5-14(13)19-9)6-7-18-27(24,25)15-10(2)20-17(23)21-16(15)22/h4-5,8,18-19H,6-7H2,1-3H3,(H2,20,21,22,23) INCHIAUX=UAIWBWUCFKDRPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109616 SCANS=7182 50.517071 3098.0 74.612167 3109.0 132.056503 3910.0 132.081314 3419.0 142.517242 3382.0 143.072784 6343.0 144.081299 4522.0 145.087753 13202.0 147.080856 12313.0 156.080414 7573.0 157.088425 52724.0 158.060013 5859.0 158.095444 25443.0 158.453537 3668.0 160.076126 6464.0 173.083359 329157.0 174.090775 57264.0 175.094681 60093.0 187.441528 12659.0 188.106735 8602546.0 188.777084 13322.0 203.115997 4018.0 266.569336 3214.0 267.080353 6356.0 393.121857 1086716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109617 PEPMASS=415.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-({[2-(5-methoxy-2-methylindol-3-yl)ethyl]amino}sulfonyl)-6-methyl-1,3-dihydr opyrimidine-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3c(C)nc(O)nc3O)c2c1 INCHI=InChI=1S/C17H20N4O5S/c1-9-12(13-8-11(26-3)4-5-14(13)19-9)6-7-18-27(24,25)15-10(2)20-17(23)21-16(15)22/h4-5,8,18-19H,6-7H2,1-3H3,(H2,20,21,22,23) INCHIAUX=UAIWBWUCFKDRPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109617 SCANS=7183 58.381561 2875.0 58.627628 3146.0 118.647057 3306.0 157.087463 3076.0 173.083145 15040.0 188.106689 338949.0 210.769897 4238.0 210.976959 4598.0 227.115158 35100.0 228.004471 175227.0 228.03009 6775.0 240.003204 35967.0 400.079956 7121.0 412.920837 3648.0 415.103943 4733124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109618 PEPMASS=783.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-({[2-(5-methoxy-2-methylindol-3-yl)ethyl]amino}sulfonyl)-6-methyl-1,3-dihydr opyrimidine-2,4-dione CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3c(C)nc(O)nc3O)c2c1 INCHI=InChI=1S/C17H20N4O5S/c1-9-12(13-8-11(26-3)4-5-14(13)19-9)6-7-18-27(24,25)15-10(2)20-17(23)21-16(15)22/h4-5,8,18-19H,6-7H2,1-3H3,(H2,20,21,22,23) INCHIAUX=UAIWBWUCFKDRPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109618 SCANS=7184 59.622398 3152.0 60.45969 3522.0 61.618622 3668.0 63.962051 6193.0 64.975456 3179.0 72.008492 5685.0 92.380638 4896.0 106.662514 3881.0 106.980904 48824.0 119.975769 26881.0 125.035423 34265.0 158.224121 3621.0 161.002838 39550.0 171.069168 4108.0 176.718338 3614.0 186.092941 51489.0 201.103699 6006.0 204.007324 4228.0 208.966476 3291.0 211.229568 3630.0 229.098343 27414.0 256.145477 8093.0 259.108826 102080.0 259.612335 4071.0 300.13562 6119.0 307.075867 110408.0 315.348083 3294.0 348.101624 98423.0 391.108307 1968441.0 590.680847 3594.0 676.285583 4409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109619 PEPMASS=389.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-cyano-2-methyl-6-methylthio-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyr idine-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H22N2O5S/c1-10-15(19(22)26-5)16(12(9-20)18(21-10)27-6)11-7-13(23-2)17(25-4)14(8-11)24-3/h7-8,16,21H,1-6H3 INCHIAUX=DWFMEDUBYNSFRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109619 SCANS=7185 92.394089 2922.0 97.029533 3416.0 110.001068 3953.0 115.029968 14935.0 125.024422 6473.0 125.995598 15920.0 130.070328 2958.0 137.024857 17031.0 137.995911 15071.0 141.019302 5964.0 151.033096 32693.0 153.01918 17469.0 153.055893 18041.0 153.990738 3205.0 155.035126 3482.0 163.033524 104643.0 163.048996 3514.0 165.45491 2586.0 168.042679 10758.0 169.014435 3951.0 173.035492 5395.0 175.051346 9815.0 177.012695 5209.0 177.049667 13147.0 185.440216 2762.0 190.992218 6325.0 193.044403 18660.0 207.022827 21104.0 221.039368 92180.0 284.024384 4054.0 296.997864 3182.0 297.052551 17270.0 299.048737 24675.0 300.057922 23661.0 304.98175 19539.0 311.069092 2909.0 312.022095 6446.0 312.075165 40726.0 315.080383 26838.0 324.988342 11146.0 327.044952 76955.0 327.098633 109253.0 329.024414 3186.0 341.112152 2962.0 344.04895 17384.0 357.089783 12858.0 359.070465 50630.0 374.09375 43712.0 389.118225 1758799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109620 PEPMASS=413.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-cyano-2-methyl-6-methylthio-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyr idine-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H22N2O5S/c1-10-15(19(22)26-5)16(12(9-20)18(21-10)27-6)11-7-13(23-2)17(25-4)14(8-11)24-3/h7-8,16,21H,1-6H3 INCHIAUX=DWFMEDUBYNSFRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109620 SCANS=7186 52.157181 3244.0 59.111099 2866.0 65.216751 2978.0 88.255463 3449.0 94.79567 3650.0 104.290268 3706.0 111.89949 3119.0 178.393311 3696.0 398.090302 48401.0 410.957794 14175.0 413.113373 10182644.0 415.285492 13097.0 415.346924 4231.0 431.123444 78557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109621 PEPMASS=408.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-cyano-2-methyl-6-methylthio-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyr idine-3-carboxylate CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H22N2O5S/c1-10-15(19(22)26-5)16(12(9-20)18(21-10)27-6)11-7-13(23-2)17(25-4)14(8-11)24-3/h7-8,16,21H,1-6H3 INCHIAUX=DWFMEDUBYNSFRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109621 SCANS=7187 54.71336 2411.0 76.419357 2412.0 85.923271 2454.0 91.964462 2498.0 92.381897 2641.0 99.118828 2571.0 100.925858 2645.0 161.320511 2225.0 163.033127 3024.0 191.027191 62752.0 208.029861 3277.0 223.053375 1184224.0 246.084961 3040.0 266.110626 3727.0 277.10614 5572.0 278.110352 12167.0 292.27179 2795.0 297.087677 2520.0 350.196594 2631.0 359.10556 13839.0 388.117706 42477.0 391.129913 4078.0 408.127563 14254.0 430.59024 2798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109622 PEPMASS=425.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-cyano-2-methyl-6-methylthio-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyr idine-3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H22N2O5S/c1-10-15(19(22)26-5)16(12(9-20)18(21-10)27-6)11-7-13(23-2)17(25-4)14(8-11)24-3/h7-8,16,21H,1-6H3 INCHIAUX=DWFMEDUBYNSFRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109622 SCANS=7188 84.925926 2357.0 104.306343 2549.0 105.752876 2340.0 112.985191 3778.0 146.202927 2237.0 151.033508 3399.0 158.003662 4105.0 163.03331 4430.0 182.540833 2768.0 221.038696 9564.0 324.317444 2569.0 327.098267 9703.0 338.536896 2743.0 379.978546 3029.0 389.118225 149753.0 395.505402 2959.0 424.983154 10654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109623 PEPMASS=351.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(2-methylphenoxy)acetylamino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1OCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XBIUBLLFSQQXGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109623 SCANS=7189 60.911362 3093.0 70.029572 25331.0 70.583656 3444.0 71.01368 3613.0 72.00872 46057.0 72.993088 4302.0 74.02449 38938.0 75.008499 3377.0 81.114548 2734.0 82.412361 3692.0 84.009132 20305.0 92.396683 3577.0 98.345901 3156.0 106.066544 42265.0 107.050346 960716.0 113.011871 39668.0 114.019737 478863.0 116.050613 85017.0 118.672279 3389.0 120.081978 62668.0 130.066223 12006.0 130.993042 4007.0 132.082016 4583.0 142.066559 15728.0 146.961533 3465.0 147.045502 12616.0 156.081818 14466.0 157.077072 81134.0 157.090759 5355.0 159.092407 37655.0 160.078171 3218.0 164.071899 125103.0 169.077194 15723.0 186.056091 5970.0 190.087158 3215.0 199.087402 35170.0 203.082825 195206.0 213.069595 3928.0 222.077194 205700.0 239.500626 2822.0 243.077438 308489.0 244.98436 4090.0 249.140869 5275.0 264.988556 3207.0 266.985565 4204.0 286.991333 3593.0 293.130707 5383.0 307.144989 13281.0 310.975067 4264.0 330.979553 33882.0 349.415436 3769.0 350.989563 122933.0 351.135223 3026885.0 354.371735 3069.0 392.324829 2810.0 699.733215 4200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109624 PEPMASS=353.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(2-methylphenoxy)acetylamino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1OCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XBIUBLLFSQQXGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109624 SCANS=7190 66.743843 3495.0 73.955254 3911.0 77.038811 4027.0 81.447258 4174.0 84.951477 3449.0 87.525383 3692.0 88.039124 12258.0 91.054497 28809.0 92.381104 4788.0 93.070061 36405.0 100.039467 26150.0 104.289261 5192.0 106.041397 5570.0 109.064667 16307.0 117.057541 7119.0 118.06517 45957.0 121.06488 472791.0 124.051842 4262.0 129.069687 4155.0 130.065262 2395226.0 131.072723 20263.0 132.080963 62724.0 133.06456 7628.0 137.09816 3638.0 142.065155 32862.0 143.072983 33575.0 144.080887 440951.0 146.060135 254148.0 148.075928 36112.0 149.060364 32421.0 154.065216 70247.0 156.068161 9468.0 156.080963 59856.0 157.076035 32597.0 158.060257 15874.0 158.083862 153828.0 159.067612 17517.0 159.091751 411843.0 159.947296 3624.0 160.075562 42966.0 161.059143 6852.0 166.086334 31761.0 169.075287 7393.0 170.059998 293825.0 171.091736 917725.0 172.075729 37396.0 172.09938 57911.0 173.107544 17075.0 176.070297 5465.0 179.070236 8437.0 181.07634 70048.0 182.060272 31153.0 182.083847 123246.0 183.068192 58504.0 183.091766 169729.0 184.075516 44942.0 185.070877 108104.0 188.070633 1645801.0 191.070465 5598.0 199.086609 168714.0 200.072113 12303.0 200.094376 329921.0 201.101959 8107.0 205.097443 30587.0 217.097366 73724.0 218.082047 7844.0 224.092041 8001.0 227.081451 26510.0 228.089035 23164.0 232.08551 6760.0 236.091537 122439.0 245.092697 41879.0 247.962585 4423.0 250.122406 71400.0 262.121033 6476.0 272.10495 25448.0 279.149261 4374.0 280.132111 13299.0 289.133392 166395.0 290.11676 47918.0 305.75592 5785.0 307.143982 6351077.0 308.541077 6010.0 312.148285 8268.0 317.128143 52648.0 332.61496 19230.0 335.138763 1101411.0 336.12146 18752.0 341.61972 125823.0 342.121552 19552.0 350.625122 45766.0 353.14978 1378483.0 353.627411 4667.0 362.637512 4258.0 393.868103 4041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109625 PEPMASS=375.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(2-methylphenoxy)acetylamino]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1OCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XBIUBLLFSQQXGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109625 SCANS=7191 64.800163 2652.0 66.74382 2903.0 82.026352 2552.0 82.15213 3295.0 82.400169 2633.0 110.620918 2600.0 130.065292 4958.0 136.211197 3284.0 137.820099 2431.0 143.655975 2562.0 181.073685 310906.0 189.052307 128125.0 227.079193 12094.0 238.271942 2784.0 266.968903 3074.0 285.769104 3129.0 296.279205 2766.0 342.623627 5582.0 350.349426 2680.0 375.13147 3212135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109626 PEPMASS=703.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(2-methylphenoxy)acetylamino]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1OCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XBIUBLLFSQQXGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109626 SCANS=7192 58.66959 3108.0 70.029442 7701.0 72.008774 23754.0 74.024429 18426.0 84.00882 8206.0 102.452026 3154.0 104.302719 3898.0 106.066002 20503.0 107.050247 506359.0 113.011803 20372.0 114.019661 280681.0 116.050652 47464.0 118.67627 3310.0 120.081543 30129.0 142.065521 4123.0 147.045837 4294.0 153.235779 3412.0 154.19902 3644.0 156.081528 5564.0 157.076797 46868.0 159.092316 13498.0 164.072144 72496.0 169.077057 14825.0 186.05632 5284.0 199.088425 17730.0 203.082565 118707.0 208.903625 14668.0 222.077118 95617.0 243.077408 103561.0 249.139099 7142.0 303.245026 4792.0 351.135193 2971296.0 406.235535 4188.0 583.126953 4114.0 703.277527 17816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109627 PEPMASS=422.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C21H24ClNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=ZPJZRSVYDRDLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109627 SCANS=7193 55.614811 2669.0 58.392269 3167.0 106.712257 2861.0 108.043037 3042.0 110.186417 3131.0 136.212555 3510.0 160.075348 3152.0 161.084564 5374.0 171.282974 3153.0 188.070724 46322.0 206.081009 1116492.0 220.095596 22138.0 231.697449 2800.0 264.12265 2637442.0 295.083923 6607.0 296.091278 5576.0 302.057495 6653.0 310.107056 17683.0 314.056183 14240.0 316.03772 4293.0 331.059723 32662.0 346.083466 661034.0 422.134216 41479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109628 PEPMASS=420.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C21H24ClNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=ZPJZRSVYDRDLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109628 SCANS=7194 63.742432 2620.0 82.417831 2753.0 126.713272 3231.0 141.982697 572204.0 157.006256 222633.0 158.060883 6100.0 160.077316 20325.0 162.056671 3130.0 174.056137 4033.0 186.055664 4448.0 186.094604 3367.0 203.058853 34952.0 235.04953 23017.0 262.108521 268785.0 293.070312 10580.0 308.093872 3461.0 314.02417 4779.0 328.038208 5356.0 329.045532 16149.0 344.070374 21435.0 405.095612 3137.0 420.122223 1757153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109629 PEPMASS=444.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C21H24ClNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=ZPJZRSVYDRDLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109629 SCANS=7195 53.444939 2623.0 58.062321 2824.0 61.287731 2622.0 61.444839 2644.0 62.987541 2705.0 63.499298 2751.0 65.764793 2714.0 67.32399 3124.0 100.217247 2813.0 109.299713 3044.0 150.913025 3804.0 212.152161 4475.0 444.11792 4566739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109630 PEPMASS=456.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C21H24ClNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=ZPJZRSVYDRDLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109630 SCANS=7196 64.565758 2455.0 70.038681 2807.0 73.966164 3400.0 101.161324 2572.0 104.301933 3197.0 104.309097 3235.0 141.982666 166069.0 157.006393 18762.0 203.05925 10893.0 217.529678 3014.0 235.048553 6153.0 262.108826 126177.0 280.056763 5946.0 312.047791 4940.0 328.077545 4392.0 344.071106 15417.0 420.122223 1085194.0 456.100281 33916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109631 PEPMASS=332.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-oxo-2-phenylchromeno[3,4-e]pyrimidin-4-yl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(-c2ccccc2)nc2c1c(=O)oc1ccccc12 INCHI=InChI=1S/C19H13N3O3/c1-11(23)20-18-15-16(13-9-5-6-10-14(13)25-19(15)24)21-17(22-18)12-7-3-2-4-8-12/h2-10H,1H3,(H,20,21,22,23) INCHIAUX=TXZRQPPQZAJROJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109631 SCANS=7197 91.054314 2817.0 94.690781 2728.0 116.722321 3138.0 123.352318 2887.0 129.163483 3021.0 146.869308 2940.0 187.049545 25842.0 233.990875 3055.0 266.972015 3559.0 290.091614 3442340.0 305.90332 2893.0 332.101898 1858252.0 332.329865 16891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109632 PEPMASS=354.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-oxo-2-phenylchromeno[3,4-e]pyrimidin-4-yl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(-c2ccccc2)nc2c1c(=O)oc1ccccc12 INCHI=InChI=1S/C19H13N3O3/c1-11(23)20-18-15-16(13-9-5-6-10-14(13)25-19(15)24)21-17(22-18)12-7-3-2-4-8-12/h2-10H,1H3,(H,20,21,22,23) INCHIAUX=TXZRQPPQZAJROJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109632 SCANS=7198 62.81263 2480.0 85.978661 2397.0 92.387077 2403.0 96.686081 2330.0 103.434723 2605.0 107.264748 2511.0 136.222672 2542.0 136.595856 2267.0 141.014328 3249.0 144.040741 2240.0 211.208588 9501.0 238.104965 2502.0 312.072754 3642.0 353.073029 3019.0 354.08432 1609846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109633 PEPMASS=384.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(4-hydroxyquinazolin-2-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-2-26-18(25)12-7-9-13(10-8-12)20-16(23)11-27-19-21-15-6-4-3-5-14(15)17(24)22-19/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22,24) INCHIAUX=ROGKXTQQYHQGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109633 SCANS=7199 52.115421 3371.0 72.312218 3529.0 74.115837 3560.0 89.438042 3388.0 94.065178 19918.0 104.049301 3958.0 106.0653 5921.0 118.638771 4312.0 120.044357 117775.0 132.044418 1659124.0 134.059601 16224.0 138.054947 127311.0 145.040695 16833.0 150.054947 283964.0 166.086212 482069.0 178.085922 16355.0 179.026321 6918.0 191.027298 1218799.0 193.042587 6529.0 210.052139 3132.0 212.031189 3622.0 218.185501 4492.0 219.022171 9657878.0 219.863983 5207.0 338.060638 12785.0 366.092987 5115.0 384.100769 1278442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109634 PEPMASS=382.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(4-hydroxyquinazolin-2-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-2-26-18(25)12-7-9-13(10-8-12)20-16(23)11-27-19-21-15-6-4-3-5-14(15)17(24)22-19/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22,24) INCHIAUX=ROGKXTQQYHQGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109634 SCANS=7200 57.975208 11976.0 70.238243 2857.0 114.377113 3243.0 118.659554 3016.0 135.032593 38960.0 136.040268 16939.0 141.932251 3272.0 145.040588 47180.0 149.514282 3039.0 160.051285 23088.0 161.035522 21821.0 164.071594 217056.0 164.08728 7033.0 177.01265 153482.0 189.012756 159838.0 189.032043 5224.0 189.066193 43319.0 191.028442 137521.0 202.894577 3166.0 209.76947 6324.0 217.007645 1180747.0 236.082764 16596.0 280.072906 113678.0 308.104187 2954522.0 382.0867 1020258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109635 PEPMASS=406.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(4-hydroxyquinazolin-2-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-2-26-18(25)12-7-9-13(10-8-12)20-16(23)11-27-19-21-15-6-4-3-5-14(15)17(24)22-19/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22,24) INCHIAUX=ROGKXTQQYHQGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109635 SCANS=7201 66.734047 3133.0 87.916878 2967.0 89.850708 3350.0 92.366287 2899.0 95.742828 3034.0 97.328392 2744.0 121.317284 2591.0 192.610794 2685.0 200.755234 3977.0 212.645096 2391.0 215.025345 11352.0 241.003662 49411.0 333.058655 4872.0 378.048279 5110.0 406.082764 3567665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109636 PEPMASS=231.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=20554-84-1 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21 INCHI=InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 INCHIAUX=KTEXNACQROZXEV-PVLRGYAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109636 SCANS=7202 50.59927 2702.0 55.018261 12658.0 55.05471 12304.0 55.841591 2710.0 57.033829 2728.0 60.53788 2591.0 67.054573 23807.0 69.033958 14747.0 69.07016 23641.0 71.049637 4443.0 79.054466 37588.0 81.070099 255412.0 82.395752 3049.0 83.085533 5076.0 84.959763 3255.0 85.064857 6167.0 87.044327 5119.0 91.054291 67627.0 92.373306 3500.0 93.069992 107509.0 95.049042 4504.0 95.085571 100459.0 97.028191 3413.0 97.065018 14359.0 99.044128 6486.0 103.054268 5587.0 105.061836 5218.0 105.069809 159541.0 107.049217 4696.0 107.085403 78633.0 109.028473 19991.0 109.064682 20059.0 109.101257 25981.0 115.054153 239684.0 117.069893 59238.0 119.048927 16896.0 119.085419 106382.0 121.064743 25708.0 121.100906 56433.0 123.04451 13000.0 123.080528 15195.0 123.883911 2894.0 125.059647 5887.0 128.062454 18645.0 129.069778 119964.0 130.078079 4639.0 131.085403 195532.0 132.093216 26569.0 133.064941 40355.0 133.101181 56265.0 135.043961 6794.0 135.080338 13045.0 137.05954 41349.0 141.069244 6418.0 142.078064 20598.0 143.085434 332230.0 144.092819 11978.0 145.065186 12707.0 145.101059 345562.0 146.108719 57323.0 147.08017 53862.0 147.116898 13992.0 149.059738 24513.0 151.075211 91329.0 153.069824 62544.0 155.085464 82541.0 156.09343 18812.0 157.064713 50161.0 157.101028 251473.0 158.108887 7154.0 159.080566 17477.0 159.116608 201824.0 161.059769 45019.0 161.095886 59745.0 161.132507 22270.0 163.074432 24739.0 165.06929 14186.0 167.085037 6254.0 169.100601 20276.0 170.072266 20135.0 170.108948 30069.0 171.080505 118777.0 171.116592 103954.0 173.095963 147859.0 173.132736 4007.0 175.07515 222009.0 175.111145 45234.0 175.148392 18294.0 175.925064 2946.0 177.0905 11766.0 180.092896 25499.0 181.064301 40091.0 183.116653 16413.0 185.096039 174970.0 185.132278 1110566.0 186.141006 4780.0 187.111847 27445.0 187.147858 45995.0 189.090698 131340.0 189.127075 111077.0 190.097931 3693.0 195.099869 3103.0 195.116638 132628.0 198.104309 20548.0 199.074509 36153.0 203.107025 138307.0 203.142517 217456.0 212.973907 6117.0 213.092743 45758.0 213.12706 368348.0 231.137619 2154593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109637 PEPMASS=271.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=20554-84-1 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21 INCHI=InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 INCHIAUX=KTEXNACQROZXEV-PVLRGYAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109637 SCANS=7203 81.772217 2025.0 92.370049 2715.0 100.860413 2512.0 104.276337 2307.0 129.118195 2140.0 136.193954 2574.0 172.204849 2372.0 227.139557 16875.0 247.894989 3394.0 271.130615 1437771.0 289.140991 28785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109638 PEPMASS=349.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-8-chloro-5-oxo-4-phenyl-4H-pyrano[2,3-b]chromene-3-carbonitrile, chlor ide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2oc3cc(Cl)ccc3c(=O)c2C1c1ccccc1 INCHI=InChI=1S/C19H11ClN2O3/c20-11-6-7-12-14(8-11)24-19-16(17(12)23)15(10-4-2-1-3-5-10)13(9-21)18(22)25-19/h1-8,15H,22H2 INCHIAUX=ZIVLQBGWHQHVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109638 SCANS=7204 55.163021 3480.0 57.363861 3242.0 64.977966 17694.0 65.014122 11725428.0 65.052498 7214.0 73.961159 5016.0 104.293098 3746.0 133.4086 3554.0 212.124817 3298.0 260.863403 3242.0 282.982635 3371.0 328.987183 12759.0 349.039429 474065.0 352.127014 3811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109639 PEPMASS=351.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-8-chloro-5-oxo-4-phenyl-4H-pyrano[2,3-b]chromene-3-carbonitrile, chlor ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2oc3cc(Cl)ccc3c(=O)c2C1c1ccccc1 INCHI=InChI=1S/C19H11ClN2O3/c20-11-6-7-12-14(8-11)24-19-16(17(12)23)15(10-4-2-1-3-5-10)13(9-21)18(22)25-19/h1-8,15H,22H2 INCHIAUX=ZIVLQBGWHQHVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109639 SCANS=7205 60.540009 2675.0 67.727707 2852.0 71.872704 2666.0 90.976357 4076.0 104.2901 3306.0 121.028351 40774.0 135.08046 5732.0 136.220078 3372.0 140.04921 3929.0 239.04483 4245583.0 249.054184 192234.0 263.512054 3112.0 272.070709 14352.0 275.021454 3649.0 285.030518 21713.0 313.060883 43645.0 333.217255 3311.0 351.053253 342676.0 351.220337 5532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109640 PEPMASS=373.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-8-chloro-5-oxo-4-phenyl-4H-pyrano[2,3-b]chromene-3-carbonitrile, chlor ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2oc3cc(Cl)ccc3c(=O)c2C1c1ccccc1 INCHI=InChI=1S/C19H11ClN2O3/c20-11-6-7-12-14(8-11)24-19-16(17(12)23)15(10-4-2-1-3-5-10)13(9-21)18(22)25-19/h1-8,15H,22H2 INCHIAUX=ZIVLQBGWHQHVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109640 SCANS=7206 73.029793 2675.0 74.318802 2381.0 83.876457 2343.0 90.976784 16290.0 104.285759 3296.0 118.656853 3180.0 158.963776 2472.0 164.649765 2524.0 233.414719 2836.0 236.906525 4642.0 360.399597 2467.0 373.034668 586012.0 391.043732 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109641 PEPMASS=385.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-8-chloro-5-oxo-4-phenyl-4H-pyrano[2,3-b]chromene-3-carbonitrile, chlor ide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2oc3cc(Cl)ccc3c(=O)c2C1c1ccccc1 INCHI=InChI=1S/C19H11ClN2O3/c20-11-6-7-12-14(8-11)24-19-16(17(12)23)15(10-4-2-1-3-5-10)13(9-21)18(22)25-19/h1-8,15H,22H2 INCHIAUX=ZIVLQBGWHQHVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109641 SCANS=7207 65.014091 206011.0 82.398857 4360.0 95.528587 2588.0 97.551697 2278.0 112.98571 361722.0 145.207352 2326.0 180.901108 3876.0 180.972946 88980.0 242.692993 2929.0 248.960419 155333.0 316.948425 32268.0 320.979065 3217.0 344.978394 2778.0 349.038574 58452.0 364.981628 5007.0 384.985748 20886.0 464.632874 2564.0 528.075806 2412.0 661.889893 2812.0 731.757202 2593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109642 PEPMASS=279.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N--Benzoyl-L-arginine, 99% CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1 INCHIAUX=RSYYQCDERUOEFI-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109642 SCANS=7208 60.05611 46389.0 60.381802 3366.0 70.065536 845646.0 71.049507 95017.0 72.081177 114464.0 77.034523 3080.0 77.039383 8167.0 77.394997 3792.0 84.906013 3204.0 95.060493 52714.0 97.076073 59717.0 98.060043 30616.0 104.049477 37573.0 104.260651 4663.0 105.033539 2207799.0 112.086937 398705.0 113.0709 269891.0 114.054916 19272.0 114.102669 107483.0 115.086639 111061.0 116.070541 57187.0 122.060066 245921.0 129.113861 7417.0 130.097794 59500.0 134.050003 4747.0 134.059937 38308.0 140.082169 4931.0 141.065948 21336.0 153.745972 3530.0 157.108261 43666.0 158.094696 8141.0 159.076324 130011.0 173.107666 97227.0 174.091309 111622.0 175.122955 55436.0 176.106979 251113.0 192.101181 26263.0 201.102341 213951.0 202.086761 15308.0 216.112839 86423.0 218.129379 19123.0 219.112808 735603.0 220.096802 1021124.0 233.140808 3598.0 235.154953 3786.0 237.123825 33255.0 244.107376 25974.0 245.091583 19165.0 261.13443 151437.0 262.1185 992952.0 277.947754 4811.0 279.145081 10170451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109643 PEPMASS=277.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N--Benzoyl-L-arginine, 99% CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1 INCHIAUX=RSYYQCDERUOEFI-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109643 SCANS=7209 51.417461 2249.0 58.040489 13885.0 73.945938 2534.0 77.793747 2125.0 83.061234 13573.0 85.077019 5253.0 92.375481 2785.0 96.779747 2320.0 107.657471 2581.0 120.045593 51083.0 174.956039 3115.0 184.078033 2455.0 185.214355 2295.0 191.119186 492870.0 212.178299 2699.0 216.114532 17804.0 217.098663 20512.0 233.140823 24524.0 235.108948 368288.0 242.092133 2810.0 248.381592 2809.0 260.103973 38135.0 277.130707 946126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109644 PEPMASS=301.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N--Benzoyl-L-arginine, 99% CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1 INCHIAUX=RSYYQCDERUOEFI-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109644 SCANS=7210 56.20649 2496.0 64.2061 2162.0 72.802879 2183.0 73.512901 2315.0 79.021461 2964.0 96.054413 2294.0 104.263573 3855.0 104.611053 2068.0 107.867996 2612.0 137.068771 5287.0 142.128586 2453.0 145.626404 2175.0 151.094711 3365.0 156.058578 2561.0 179.090515 25896.0 240.112091 2462.0 240.975891 2446.0 241.094681 111998.0 242.078629 17868.0 242.103287 2763.0 259.105011 3610.0 283.116455 151682.0 284.100922 35011.0 296.522064 2542.0 301.12677 450675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109645 PEPMASS=321.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(2-thienyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccs1 INCHI=InChI=1S/C17H10N2O3S/c18-8-10-13(12-6-3-7-23-12)14-15(22-16(10)19)9-4-1-2-5-11(9)21-17(14)20/h1-7,13H,19H2 INCHIAUX=XQLJKVUBWFWJHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109645 SCANS=7211 65.014099 1377919.0 73.970612 2481.0 74.862 2076.0 82.416672 3922.0 106.370743 2246.0 116.928177 3855.0 171.627533 2216.0 174.957077 4349.0 211.631409 3268.0 236.998489 2724.0 254.986603 11282.0 320.973877 28172.0 321.034302 12382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109646 PEPMASS=323.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(2-thienyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccs1 INCHI=InChI=1S/C17H10N2O3S/c18-8-10-13(12-6-3-7-23-12)14-15(22-16(10)19)9-4-1-2-5-11(9)21-17(14)20/h1-7,13H,19H2 INCHIAUX=XQLJKVUBWFWJHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109646 SCANS=7212 50.211811 2837.0 63.18586 2339.0 63.94939 2386.0 66.75074 2528.0 121.028214 40384.0 137.005646 24233.0 161.041718 4125.0 163.038834 2831.0 172.758911 2492.0 176.015305 4101.0 189.036865 38647.0 191.033295 14528.0 201.011215 39314.0 201.042389 4801.0 203.026886 10089.0 209.042221 3353.0 214.04892 13485.0 229.006317 16406.0 229.031601 35758.0 239.044754 1346684.0 247.016983 127702.0 247.061234 4764.0 248.070389 105986.0 253.03157 5248.0 257.026245 764432.0 277.04187 3244.0 280.042114 60398.0 283.029877 4718.0 296.036438 46469.0 305.036896 81700.0 306.019806 19889.0 322.035187 10911.0 323.047882 617977.0 323.142639 13267.0 323.18161 9858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109647 PEPMASS=345.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(2-thienyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccs1 INCHI=InChI=1S/C17H10N2O3S/c18-8-10-13(12-6-3-7-23-12)14-15(22-16(10)19)9-4-1-2-5-11(9)21-17(14)20/h1-7,13H,19H2 INCHIAUX=XQLJKVUBWFWJHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109647 SCANS=7213 60.54184 2131.0 66.746857 2052.0 72.700752 2151.0 82.407402 2493.0 107.429947 2164.0 124.141167 2493.0 129.170151 2057.0 163.622604 2430.0 179.592941 2459.0 242.892761 2170.0 345.029724 270032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109648 PEPMASS=357.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(2-thienyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccs1 INCHI=InChI=1S/C17H10N2O3S/c18-8-10-13(12-6-3-7-23-12)14-15(22-16(10)19)9-4-1-2-5-11(9)21-17(14)20/h1-7,13H,19H2 INCHIAUX=XQLJKVUBWFWJHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109648 SCANS=7214 65.014214 240823.0 66.139702 2036.0 66.447853 2364.0 66.756943 2530.0 82.414131 2390.0 88.252258 2330.0 88.328789 2073.0 92.995697 10771.0 104.309341 3390.0 118.678757 3041.0 146.987793 2562.0 158.987564 5670.0 171.378754 2462.0 204.988846 3226.0 209.902756 3680.0 242.987045 4982.0 270.980957 9667.0 290.987488 2785.0 292.983002 60874.0 312.987305 3040.0 316.981842 13387.0 321.032501 23141.0 336.979919 18098.0 356.978516 30114.0 357.227722 5606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109649 PEPMASS=347.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[(1E)-2-(2-chlorophenyl)-1-azavinyl]amino}-7-ethyl-3-methyl-1,3,7-trihydrop urine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(NN=Cc2ccccc2Cl)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C15H15ClN6O2/c1-3-22-11-12(21(2)15(24)19-13(11)23)18-14(22)20-17-8-9-6-4-5-7-10(9)16/h4-8H,3H2,1-2H3,(H,18,20)(H,19,23,24)/b17-8+ INCHIAUX=LSRPMNWNNUJAQZ-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109649 SCANS=7215 57.0452 19591.0 61.411579 2949.0 63.11319 3239.0 69.045227 5361.0 73.952423 4275.0 77.692963 3835.0 81.044861 4733.0 82.040909 17721.0 95.060387 108168.0 96.055443 29954.0 97.039749 4159.0 108.05529 14718.0 109.039574 34502.0 109.051064 7875.0 111.066597 4764.0 113.014351 3744.0 115.396584 3294.0 120.055359 7452.0 123.055199 244236.0 137.082108 149125.0 138.030212 3707.0 138.053482 7655.0 138.064957 4012.0 138.07785 6975.0 139.097641 7873.0 140.026093 1637813.0 141.065399 37531.0 148.050507 16374.0 152.033127 3765.0 152.045456 15642.0 153.419373 3877.0 155.055832 5167.0 164.093246 18290.0 165.076965 300179.0 166.060074 5366.0 167.056366 20083.0 180.051453 91830.0 180.068436 5565.0 181.059174 622236.0 182.066895 21255.0 190.071548 12829.0 191.057373 6161.0 194.067688 32803.0 208.082764 9529457.0 209.090439 435263.0 210.097794 28709.0 241.08017 15670.0 284.292572 3774.0 347.101196 2314809.0 622.476501 3959.0 643.481079 3652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109650 PEPMASS=345.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[(1E)-2-(2-chlorophenyl)-1-azavinyl]amino}-7-ethyl-3-methyl-1,3,7-trihydrop urine-2,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(NN=Cc2ccccc2Cl)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C15H15ClN6O2/c1-3-22-11-12(21(2)15(24)19-13(11)23)18-14(22)20-17-8-9-6-4-5-7-10(9)16/h4-8H,3H2,1-2H3,(H,18,20)(H,19,23,24)/b17-8+ INCHIAUX=LSRPMNWNNUJAQZ-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109650 SCANS=7216 52.74107 2447.0 54.97509 2616.0 73.963928 2939.0 81.33551 2998.0 111.690758 2974.0 118.682831 3026.0 124.396179 3016.0 142.04071 5044.0 151.00679 38721.0 153.951385 2875.0 165.041779 424113.0 179.044907 75958.0 180.053421 48542.0 193.07309 56170.0 208.08374 29763.0 210.76059 4753.0 227.70697 3084.0 237.064529 10853.0 238.11084 22365.0 266.105042 5390.0 280.071716 6229.0 280.982971 60163.0 281.079559 34054.0 288.042175 5006.0 309.110657 49475.0 315.040344 48018.0 316.048309 12771.0 345.087219 3990878.0 373.343903 3372.0 473.65918 3214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109651 PEPMASS=374.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}methyl)benzenecarbonitri le CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(C#N)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H23N3O2/c1-17-5-6-21-20(13-23(27)28-22(21)11-17)16-26-9-7-25(8-10-26)15-19-4-2-3-18(12-19)14-24/h2-6,11-13H,7-10,15-16H2,1H3 INCHIAUX=IDIYRJXTCMCSCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109651 SCANS=7217 56.050018 47292.0 57.057789 16685.0 57.48465 3167.0 58.065571 17862.0 66.215424 3316.0 68.049858 7212.0 70.06546 44174.0 71.060722 17043.0 71.073341 5009.0 73.960678 4295.0 74.224586 3002.0 79.067711 2912.0 83.060608 186348.0 83.066292 6657.0 84.068443 59809.0 85.076241 123010.0 89.039017 5513.0 91.054382 4753.0 97.07608 1223566.0 98.083817 24121.0 99.091873 15458.0 104.297318 4017.0 116.049393 465459.0 117.069878 16401.0 119.085152 4267.0 129.057556 5832.0 130.065247 4408.0 131.085754 7300.0 132.253433 3460.0 133.064835 3896.0 137.395126 3313.0 145.064682 510644.0 145.075348 28075.0 146.072433 3520.0 147.080109 44058.0 156.068451 6078.0 157.076019 21105.0 159.09166 821713.0 160.05159 6063.0 161.05957 81877.0 163.099014 137384.0 171.091721 93306.0 172.086441 6649.0 173.059677 86501.0 173.107651 15486.0 174.067566 34613.0 174.090836 4749.0 175.075302 94454.0 186.090134 4479.0 187.075104 7689.0 187.09903 6901.0 188.106461 45399.0 198.102783 57239.0 199.110062 67017.0 200.118134 163044.0 201.079025 5415.0 201.126083 38069.0 202.086456 23353.0 202.133667 16983.0 203.094208 81183.0 212.117401 17519.0 214.085373 44849.0 214.134644 29443.0 215.094131 22448.0 216.101746 965751.0 228.101761 16601.0 229.133865 22159.0 230.116882 19486.0 230.140686 16473.0 257.128021 30299.0 258.135956 436980.0 282.264771 4140.0 346.190674 108464.0 366.135132 4033.0 372.318604 7209.0 374.18573 8492789.0 376.067078 6561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109652 PEPMASS=396.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}methyl)benzenecarbonitri le CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(C#N)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H23N3O2/c1-17-5-6-21-20(13-23(27)28-22(21)11-17)16-26-9-7-25(8-10-26)15-19-4-2-3-18(12-19)14-24/h2-6,11-13H,7-10,15-16H2,1H3 INCHIAUX=IDIYRJXTCMCSCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109652 SCANS=7218 66.747208 3324.0 82.379997 2711.0 90.201408 2767.0 90.628677 2868.0 143.627884 2669.0 197.057312 4712.0 394.132416 3952.0 396.167633 4665319.0 398.219482 4722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109653 PEPMASS=388.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)(1Z,3Z)-2-methyl-1-azabuta-1,3-dienyl)( 5-bromo(3-pyridyl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=Cc1ccc2c(c1)OCO2)=NN=C(O)c1cncc(Br)c1 INCHI=InChI=1S/C17H14BrN3O3/c1-11(20-21-17(22)13-7-14(18)9-19-8-13)2-3-12-4-5-15-16(6-12)24-10-23-15/h2-9H,10H2,1H3,(H,21,22)/b3-2-,20-11- INCHIAUX=YNVBKOWJWYYDBW-FJSDGOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109653 SCANS=7219 74.348312 9753.0 79.054253 121022.0 79.734947 9429.0 82.438004 12785.0 89.038612 1045636.0 91.054123 105384.0 96.044121 23987.0 103.054001 42578.0 106.064857 135171.0 111.031487 17365.0 115.054024 1620828.0 117.033234 566943.0 117.069557 72468.0 120.031593 16499.0 130.064896 468116.0 131.049011 21024.0 131.072769 13365.0 132.080719 151375.0 134.059875 195875.0 135.04393 117805.0 137.034744 76682.0 143.048935 3018894.0 145.075989 16705.0 147.043777 4650296.0 154.823914 11034.0 155.944046 664073.0 157.959732 3190377.0 158.035553 16345.0 158.059586 311652.0 160.075287 157021.0 162.053375 10368.0 173.059448 30286610.0 173.648438 15187.0 173.954483 337455.0 174.054337 47220.0 174.648727 12498.0 176.070511 13021.0 182.954651 43577.0 183.938934 8481792.0 184.07486 23496.0 185.954391 332565.0 186.054337 15911.0 188.070175 2578380.0 188.94194 61652.0 196.97023 146978.0 197.966049 48532.0 198.949707 293259.0 200.965591 80579.0 201.949402 49716.0 203.081177 462761.0 207.968689 11707.0 209.536819 31949.0 214.969696 20292.0 215.976196 442521.0 216.01088 12110.0 231.075684 145011.0 239.975952 1131147.0 245.558578 10953.0 265.991608 2998370.0 355.994659 13139.0 388.027985 14773887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109654 PEPMASS=386.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)(1Z,3Z)-2-methyl-1-azabuta-1,3-dienyl)( 5-bromo(3-pyridyl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=Cc1ccc2c(c1)OCO2)=NN=C(O)c1cncc(Br)c1 INCHI=InChI=1S/C17H14BrN3O3/c1-11(20-21-17(22)13-7-14(18)9-19-8-13)2-3-12-4-5-15-16(6-12)24-10-23-15/h2-9H,10H2,1H3,(H,21,22)/b3-2-,20-11- INCHIAUX=YNVBKOWJWYYDBW-FJSDGOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109654 SCANS=7220 65.002739 6536.0 73.239288 3540.0 78.918556 2656943.0 81.045502 94573.0 91.018753 26055.0 93.034264 26496.0 109.029648 7515.0 112.985588 13294.0 113.988617 4114.0 117.034561 5285.0 119.050072 137557.0 121.029221 26193.0 130.042297 17984.0 130.065781 6064.0 133.028778 5072.0 143.049683 25635.0 144.045654 19346.0 145.065216 31200.0 147.045059 69200.0 155.945297 117712.0 156.04599 4701.0 157.052277 4424.0 158.037247 17467.0 158.061081 37939.0 159.057632 5328.0 160.040405 6596.0 160.07637 23795.0 171.04509 6644.0 172.053329 6852.0 173.060349 31786.0 173.072235 32793.0 180.940033 5808.0 184.051117 22156.0 188.071426 7344.0 195.951721 13799.0 198.951065 160074.0 199.05098 38083.0 199.935379 13519.0 200.059387 49459.0 201.067032 114712.0 212.107391 5295.0 213.961441 24839.0 222.949936 6726.0 229.06163 356831.0 235.975098 4569.0 237.962479 24624.0 249.079071 6821.0 249.962875 4425.0 250.087799 8413.0 263.977814 47636.0 306.091095 4565.0 315.984009 26174.0 317.980804 4394.0 329.005646 47967.0 337.993164 17588.0 339.000824 17067.0 340.009674 50231.0 356.003174 46683.0 357.010559 34888.0 358.012115 61087.0 368.003601 195864.0 369.979553 4844.0 386.014587 8897547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109655 PEPMASS=410.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)(1Z,3Z)-2-methyl-1-azabuta-1,3-dienyl)( 5-bromo(3-pyridyl))carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=Cc1ccc2c(c1)OCO2)=NN=C(O)c1cncc(Br)c1 INCHI=InChI=1S/C17H14BrN3O3/c1-11(20-21-17(22)13-7-14(18)9-19-8-13)2-3-12-4-5-15-16(6-12)24-10-23-15/h2-9H,10H2,1H3,(H,21,22)/b3-2-,20-11- INCHIAUX=YNVBKOWJWYYDBW-FJSDGOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109655 SCANS=7221 56.05685 2490.0 61.764431 2392.0 61.7686 2311.0 66.774567 3199.0 74.931419 2696.0 75.562286 2369.0 95.676201 2897.0 136.272614 2865.0 148.92865 2318.0 158.117462 2981.0 166.895004 2510.0 188.608871 2602.0 201.620224 2375.0 212.716187 2786.0 339.764923 3347.0 362.531464 3024.0 369.828461 2727.0 410.01004 2301146.0 428.019867 16508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109656 PEPMASS=589.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=10-Deacetylbaccatin III (ex taxus baccata) CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C INCHI=InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3 INCHIAUX=YWLXLRUDGLRYDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109656 SCANS=7222 52.28685 3711.0 55.052269 2951.0 56.179291 3416.0 59.01342 30296.0 66.058273 3086.0 77.039543 4483.0 85.029129 6674.0 92.366158 5307.0 93.034492 18372.0 97.029716 5558.0 99.045097 3995.0 104.270844 3785.0 106.099068 3692.0 111.04528 4393.0 112.985817 38398.0 121.029716 3631872.0 136.193832 4644.0 137.060455 7616.0 139.04071 5167.0 147.044968 5694.0 149.062271 4487.0 151.039871 4571.0 151.076736 4550.0 153.055756 6295.0 161.06102 4335.0 163.076904 5522.0 165.055893 4545.0 165.092758 5467.0 175.075577 4903.0 179.071899 15965.0 180.972916 6777.0 181.086746 3942.0 191.071106 4607.0 193.087112 4665.0 203.070236 4539.0 219.102692 5613.0 229.125809 4585.0 237.113678 6283.0 247.134201 19142.0 248.960373 18370.0 252.411713 3300.0 281.137207 11709.0 313.144226 17131.0 316.948914 26907.0 319.1203 4595.0 331.156311 25514.0 343.156464 30220.0 349.166199 15854.0 351.830505 4569.0 361.166748 44099.0 373.164185 4174.0 379.17691 13547.0 384.933777 6974.0 391.176788 963674.0 403.176056 5029.0 421.186462 93526.0 452.923004 7135.0 453.193451 22497.0 460.290009 4178.0 467.1922 5267.0 483.201752 19999.0 501.212769 14597.0 513.21283 51363.0 543.224182 1037978.0 589.229675 480348.0 589.797974 3699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109657 PEPMASS=545.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Deacetylbaccatin III (ex taxus baccata) CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C INCHI=InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3 INCHIAUX=YWLXLRUDGLRYDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109657 SCANS=7223 50.645458 4269.0 53.03915 27225.0 55.018539 7599.0 55.05479 7569.0 57.034012 9481.0 57.070499 8738.0 59.04969 9479.0 61.028709 4805.0 64.179024 3630.0 67.054672 34239.0 69.033974 28278.0 69.07032 26600.0 71.013367 5854.0 71.049637 41955.0 77.038849 9654.0 79.054604 41038.0 81.033882 45932.0 81.070137 54871.0 83.049438 53431.0 83.085899 29322.0 85.028633 20153.0 91.054527 59682.0 93.070053 195673.0 95.049377 63344.0 95.085793 96925.0 97.028229 23592.0 97.064743 23862.0 97.101288 7257.0 99.044243 65120.0 103.054573 4556.0 104.26194 5391.0 105.033577 1220801.0 105.069908 181617.0 107.049156 27463.0 107.085602 97290.0 108.375381 4522.0 109.028358 6244.0 109.064934 112566.0 109.101227 38503.0 111.044121 24961.0 111.08049 101685.0 113.096359 4099.0 117.069527 28854.0 119.049133 35894.0 119.085709 92700.0 121.064842 172704.0 121.101273 160293.0 123.044197 42620.0 123.080513 139276.0 123.116783 21117.0 125.059891 39365.0 125.096107 17503.0 127.075027 5824.0 128.062057 6150.0 129.069962 22045.0 131.049347 8439.0 131.085709 82633.0 133.064911 336248.0 133.101303 152344.0 135.043945 29199.0 135.080521 86301.0 135.116867 44698.0 137.059753 73377.0 137.084793 7449.0 137.096146 149211.0 139.075562 52689.0 139.111542 23804.0 141.070374 6017.0 141.091324 54455.0 142.077698 9800.0 143.085693 58305.0 145.064636 58561.0 145.101318 48688.0 147.044174 21610.0 147.080688 113427.0 147.116776 4207.0 149.059937 169101.0 149.0961 150174.0 151.038391 5602.0 151.075592 130766.0 151.111969 64713.0 153.05481 14997.0 153.090897 22532.0 155.085754 31893.0 155.106506 5808.0 156.093979 7925.0 157.064087 13242.0 157.100906 49776.0 159.044678 8995.0 159.080688 147949.0 159.117172 37646.0 160.087738 5548.0 161.059784 61429.0 161.09613 117084.0 161.132187 5144.0 163.038681 26514.0 163.075256 69160.0 163.111542 25871.0 165.054398 23694.0 165.070297 16289.0 165.090912 75222.0 167.070099 55250.0 167.086044 15746.0 167.106171 42417.0 168.093536 8298.0 169.101273 49739.0 170.109421 5017.0 171.080429 42793.0 171.117188 42569.0 172.087936 14251.0 173.059509 30210.0 173.096268 78234.0 173.132965 15783.0 175.075394 90764.0 175.111557 33227.0 177.055054 33140.0 177.091064 146519.0 177.127701 5530.0 179.070648 36614.0 179.08577 15498.0 179.106461 73936.0 180.093689 5768.0 181.086609 10145.0 181.101135 42180.0 181.121017 14488.0 182.109177 14538.0 183.079803 21570.0 183.100845 6838.0 183.117355 77957.0 185.096497 59358.0 185.132706 23227.0 186.105453 5050.0 187.075714 66172.0 187.111877 68087.0 189.054398 15663.0 189.090851 51827.0 189.12738 18439.0 191.069641 38923.0 191.106934 34873.0 192.093155 5542.0 193.049759 4883.0 193.086365 9771.0 193.101486 44224.0 194.108627 7960.0 195.064438 55680.0 195.081482 15173.0 195.098434 5368.0 195.117355 69226.0 196.08757 18552.0 196.124664 7008.0 197.097168 69992.0 197.132874 36517.0 198.104263 6355.0 199.075943 15233.0 199.112 76666.0 199.148026 5399.0 201.091522 46575.0 201.127502 48351.0 201.162689 5225.0 203.06987 21096.0 203.106522 29538.0 205.085373 26629.0 205.122147 21076.0 206.108887 23568.0 207.06517 9623.0 207.098663 48610.0 207.118042 21434.0 208.088379 15609.0 208.124817 9622.0 209.09819 42267.0 209.132843 27744.0 210.103714 15911.0 210.140259 5876.0 211.075317 25943.0 211.112259 135559.0 211.147079 46683.0 212.083969 5241.0 212.119339 7042.0 213.092148 46202.0 213.127731 57861.0 215.070694 15155.0 215.106934 71684.0 215.142822 22810.0 217.085541 9710.0 217.122421 32046.0 219.137756 16710.0 220.124252 32079.0 221.077332 6683.0 221.097931 7653.0 221.133224 45614.0 222.104141 15278.0 223.113907 58397.0 223.148529 14154.0 224.082886 7460.0 224.119217 18971.0 225.091827 58899.0 225.127777 57025.0 225.164474 39426.0 226.099731 6538.0 227.106766 62830.0 227.143524 32142.0 229.085114 17582.0 229.122421 88156.0 229.158035 18756.0 230.108704 7326.0 231.101791 19327.0 231.137482 26699.0 233.096771 6220.0 233.117905 7638.0 234.103989 7774.0 235.148483 73695.0 236.119781 6402.0 237.090363 8326.0 237.127808 36714.0 237.164246 7867.0 238.097626 6910.0 238.135605 16928.0 239.106415 83631.0 239.142822 110279.0 241.086563 46568.0 241.121979 78253.0 241.154053 12728.0 243.101837 38962.0 243.137665 51060.0 243.173141 16132.0 245.116455 28534.0 247.131897 34361.0 248.11908 24376.0 249.126755 26443.0 251.106537 24375.0 251.142181 28465.0 252.115952 6272.0 253.085068 6302.0 253.122681 28111.0 253.158417 146292.0 255.108261 6085.0 255.137604 56242.0 255.168549 7568.0 257.117004 57339.0 257.153076 62663.0 259.132477 36217.0 263.14444 124975.0 265.119568 31329.0 265.151886 5246.0 266.129242 21197.0 267.10141 37418.0 267.137817 73859.0 269.11673 76256.0 269.153046 31342.0 271.099945 5286.0 271.133331 27919.0 271.168945 101224.0 273.114349 6605.0 273.147827 17829.0 275.128235 9494.0 275.163757 7404.0 276.115753 6561.0 279.138153 6898.0 281.153503 315956.0 283.132385 64328.0 283.168152 14993.0 285.111664 66189.0 285.148376 72993.0 287.127625 38250.0 287.161835 8647.0 289.14328 21700.0 289.180695 14922.0 291.137909 70832.0 295.215088 4299.0 297.148865 31856.0 299.164154 337102.0 301.143372 39531.0 303.121216 23880.0 303.159363 31233.0 305.13855 7496.0 309.148315 354851.0 315.160126 32058.0 317.174561 104550.0 319.152924 6668.0 321.131042 7095.0 327.158905 939935.0 329.1409 4996.0 335.187622 7350.0 345.169647 805494.0 359.182617 8738.0 363.180023 1143797.0 369.168335 29580.0 387.180176 125470.0 405.105804 4256.0 405.192383 68602.0 423.200531 16246.0 431.184204 7423.0 449.196564 56691.0 467.204285 36355.0 478.649994 4000.0 485.21994 7979.0 491.204224 8719.0 509.215332 67142.0 517.967651 4287.0 527.226807 208517.0 545.23822 1241201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109658 PEPMASS=527.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Deacetylbaccatin III (ex taxus baccata) CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C INCHI=InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3 INCHIAUX=YWLXLRUDGLRYDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109658 SCANS=7224 53.039162 45574.0 55.054878 4761.0 59.049721 6069.0 60.524429 3898.0 66.728256 4234.0 67.054581 15086.0 69.033897 15196.0 69.070137 7365.0 71.049477 4346.0 77.038841 7648.0 79.05468 24696.0 81.033768 21595.0 81.070107 23381.0 83.049393 23252.0 83.085617 7260.0 85.028648 6508.0 91.054352 18772.0 93.07003 78541.0 95.049454 44484.0 95.085602 34148.0 97.064697 8830.0 97.100212 3800.0 103.054153 4831.0 105.033562 1408181.0 105.069794 69306.0 107.048958 14579.0 107.085739 33039.0 109.028633 3771.0 109.064903 52068.0 109.101044 6849.0 111.044151 7475.0 111.080368 14155.0 117.069672 14052.0 119.049156 14276.0 119.085541 49436.0 121.064957 76065.0 121.101212 74795.0 123.044151 42326.0 123.080452 76363.0 123.115883 4982.0 129.070099 6516.0 131.085327 27544.0 133.06488 173342.0 133.101318 34050.0 135.044189 7388.0 135.080612 50896.0 135.116714 7176.0 136.179504 4261.0 137.059494 34831.0 137.096252 38826.0 139.075684 8471.0 139.111694 4243.0 141.090744 3966.0 143.085312 23734.0 145.064651 26268.0 145.101761 29830.0 145.113358 4721.0 147.043991 28499.0 147.080536 50105.0 149.060028 45501.0 149.096146 86671.0 151.075485 90547.0 151.111664 18979.0 153.090942 3736.0 155.084991 27854.0 156.093445 4920.0 157.102051 24936.0 159.080658 47928.0 159.116669 19635.0 161.059937 35806.0 161.096039 52576.0 163.039261 6561.0 163.075119 21561.0 163.111542 20996.0 165.054611 22861.0 165.069077 4090.0 165.090576 40499.0 167.070145 13886.0 167.084991 8506.0 167.106506 20673.0 169.101151 37883.0 171.079819 21257.0 171.116745 21691.0 173.060287 5636.0 173.096024 42201.0 173.132584 6010.0 175.075562 34393.0 175.111237 7737.0 177.054825 16719.0 177.091049 191836.0 177.127319 7184.0 179.069824 16556.0 179.086472 8046.0 179.106689 27501.0 180.093765 5463.0 181.1008 18751.0 181.120575 8466.0 182.109482 4390.0 183.080688 6007.0 183.117172 41053.0 184.089355 4552.0 185.06012 4661.0 185.096069 34496.0 185.132431 8831.0 187.074905 24041.0 187.111923 56136.0 189.091583 30654.0 189.127289 5736.0 191.069504 5108.0 191.106201 13396.0 192.092545 4799.0 193.102982 26270.0 194.109283 6815.0 195.08223 6529.0 195.099091 5691.0 195.117584 30764.0 196.089615 6168.0 196.124771 5913.0 197.096725 43718.0 197.132004 24411.0 198.100784 5336.0 199.074982 8124.0 199.111832 32842.0 199.147858 4617.0 201.091003 18200.0 201.126984 27120.0 203.069885 5308.0 203.108353 7784.0 205.102402 7575.0 205.122025 24400.0 206.108398 12770.0 207.064987 18165.0 207.100464 98487.0 207.117859 12716.0 207.449265 25209.0 208.088928 5669.0 209.097198 27166.0 209.13208 32070.0 210.104355 8646.0 211.112335 56221.0 211.147125 27191.0 213.090256 18182.0 213.127609 35262.0 215.106812 68672.0 215.143417 16821.0 217.12236 18643.0 220.123886 16094.0 221.13298 31024.0 222.103851 5841.0 223.112732 46522.0 223.147522 6346.0 224.120621 7934.0 225.090179 22551.0 225.128067 37185.0 225.164368 15945.0 226.097198 5706.0 227.068924 4541.0 227.10614 29789.0 227.142975 24323.0 229.122009 46275.0 229.159119 6406.0 231.137924 25497.0 233.094727 6222.0 233.117752 18993.0 235.14827 42209.0 237.126587 46703.0 238.13504 17266.0 239.106857 32446.0 239.142395 67351.0 240.113678 5022.0 241.084961 4777.0 241.121628 39422.0 241.156265 5644.0 243.102066 20624.0 243.137512 50953.0 243.1763 5361.0 245.132782 7514.0 247.133102 4974.0 248.119247 22385.0 249.127335 17090.0 251.106293 24264.0 251.141983 23339.0 253.091782 3676.0 253.123032 22708.0 253.15831 86951.0 255.108398 6069.0 255.137787 45246.0 257.117432 22832.0 257.153198 53154.0 259.131989 8016.0 263.142853 73597.0 265.121857 24118.0 265.157501 5161.0 266.129089 8215.0 267.136993 53081.0 269.116852 31319.0 269.153778 27517.0 271.098633 13082.0 271.133392 17137.0 271.169037 58718.0 273.149017 7082.0 276.112793 5533.0 279.137787 17051.0 281.1185 8796.0 281.15332 183430.0 283.133362 90354.0 283.166718 9460.0 285.113464 8126.0 285.147156 56114.0 287.126648 15998.0 289.178406 5278.0 291.137299 54191.0 297.147766 24946.0 299.164032 208182.0 301.143188 15649.0 303.158386 27290.0 309.148346 240043.0 315.159485 5608.0 317.174591 143905.0 327.158844 645720.0 345.169403 824068.0 363.178864 15597.0 369.167908 17179.0 387.179932 137019.0 391.153351 4271.0 405.190186 87044.0 431.183014 17832.0 449.196075 104366.0 467.203979 16053.0 479.643555 3737.0 491.212219 4092.0 509.140686 3815.0 509.216003 153814.0 527.227722 1202145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109659 PEPMASS=543.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=10-Deacetylbaccatin III (ex taxus baccata) CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C INCHI=InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3 INCHIAUX=YWLXLRUDGLRYDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109659 SCANS=7225 50.142818 3225.0 59.013351 80755.0 71.013542 4675.0 77.039177 8436.0 81.033813 3650.0 85.02903 13194.0 85.896187 3228.0 93.034492 29247.0 97.029297 4602.0 99.045227 5335.0 101.024269 7751.0 108.021591 6589.0 111.045036 7061.0 113.024338 3889.0 115.69207 3630.0 118.628754 3637.0 120.021744 3628.0 120.681686 6007.0 120.934196 4368.0 121.029556 6530988.0 121.378723 4071.0 122.032707 3177.0 123.045181 6494.0 127.040283 3844.0 135.045395 12973.0 137.060577 18929.0 137.144501 3751.0 139.040741 5810.0 139.075241 3308.0 150.929947 3818.0 151.076462 17668.0 153.055954 5905.0 163.076981 6959.0 165.056915 12270.0 165.092422 8081.0 165.67749 3937.0 175.076324 5438.0 179.072006 31974.0 190.062714 4470.0 191.07132 14441.0 193.087448 6751.0 194.058792 4000.0 207.066162 5886.0 209.082199 7204.0 217.088425 4502.0 219.103333 13306.0 229.124207 3630.0 237.114029 3767.0 247.13501 12636.0 275.131683 4724.0 281.139893 15788.0 301.107056 4201.0 313.145508 13551.0 317.139099 3888.0 319.118469 5767.0 331.15509 21387.0 336.279297 3701.0 338.808807 3645.0 343.157745 14992.0 349.166931 17336.0 355.157593 4584.0 359.065643 3646.0 361.166138 44631.0 363.182373 4537.0 373.164215 6939.0 379.173615 4676.0 391.176788 1044320.0 421.186951 59658.0 453.192444 15153.0 483.203156 15361.0 513.213806 3828.0 541.231323 3641.0 543.224304 822628.0 557.318481 4290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109660 PEPMASS=445.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-7,8-dioxabic yclo[3.2.1]octan-2-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(C(F)(F)F)nc(SC3CC(O)C4OCC3O4)n2)cc1OC INCHI=InChI=1S/C19H19F3N2O5S/c1-26-12-4-3-9(5-13(12)27-2)10-6-16(19(20,21)22)24-18(23-10)30-15-7-11(25)17-28-8-14(15)29-17/h3-6,11,14-15,17,25H,7-8H2,1-2H3 INCHIAUX=KQENPVPYQNPGGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109660 SCANS=7226 53.00227 3400.0 53.03886 16009.0 53.71891 3247.0 55.018108 20623.0 55.05476 43074.0 55.66869 3305.0 65.038612 6406.0 67.054527 4097.0 68.179764 3932.0 69.03389 45925.0 69.348824 2990.0 71.049561 79458.0 76.070374 3549.0 80.601791 3235.0 81.033783 178481.0 83.049408 249621.0 85.028267 19032.0 93.23951 4818.0 98.266212 3410.0 99.043602 3524.0 101.059593 6872.0 111.043953 106212.0 124.051712 6976.0 129.05426 18639.0 139.075684 5462.0 181.030945 5991.0 185.442123 3491.0 206.028458 5859.0 222.058167 21280.0 231.062531 5046.0 258.073273 46021.0 269.051819 4107.0 270.037201 7569.0 273.029449 23123.0 282.027283 5837.0 283.068604 26941.0 284.024323 4566.0 285.031067 17508.0 297.050873 15168.0 298.115387 4107.0 300.029846 82498.0 301.024994 70572.0 301.078552 14772.0 302.033386 108945.0 315.606781 4170.0 317.056213 6582360.0 329.055511 6575.0 343.0755 5843.0 355.071198 4244.0 365.061493 5082.0 365.109283 6863.0 367.070343 33475.0 368.081604 6532.0 369.088257 34464.0 371.070221 6150.0 381.085999 25743.0 409.083252 40638.0 427.092804 213069.0 445.103577 6588519.0 447.540161 4770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109661 PEPMASS=263.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indigo Red CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=C2C(O)=Nc3ccccc32)Nc2ccccc21 INCHI=InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- INCHIAUX=CRDNMYFJWFXOCH-YPKPFQOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109661 SCANS=7227 65.472641 2741.0 76.755402 2614.0 92.372513 4218.0 96.41993 3109.0 217.075882 10547.0 219.09137 209042.0 235.086258 106764.0 245.07048 14439.0 263.081268 5253497.0 398.129028 3222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109662 PEPMASS=261.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indigo Red CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=C2C(O)=Nc3ccccc32)Nc2ccccc21 INCHI=InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- INCHIAUX=CRDNMYFJWFXOCH-YPKPFQOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109662 SCANS=7228 66.748833 3352.0 72.396156 2498.0 83.333656 2360.0 88.744583 2530.0 90.933777 2507.0 104.295738 2912.0 128.138367 2495.0 156.033188 3871.0 157.040482 75932.0 164.303909 2697.0 173.124741 2653.0 214.926498 3824.0 217.077225 60135.0 233.072205 4769.0 261.067139 2350467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109663 PEPMASS=285.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indigo Red CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=C2C(O)=Nc3ccccc32)Nc2ccccc21 INCHI=InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- INCHIAUX=CRDNMYFJWFXOCH-YPKPFQOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109663 SCANS=7229 56.900768 2375.0 62.45607 2146.0 92.369926 2214.0 102.27964 2460.0 161.014908 2144.0 162.747375 2347.0 202.88295 2368.0 262.062286 11160.0 271.067566 5254.0 280.070282 2698.0 285.063171 833330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109664 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Formylcytisine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=CN1CC2CC(C1)c1cccc(=O)n1C2 INCHI=InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1 INCHIAUX=PCYQRXYBKKZUSR-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109664 SCANS=7230 61.011089 58745.0 61.694901 3852.0 63.006649 4453.0 72.044571 5487.0 79.021362 9697.0 103.006737 4056.0 117.610123 4796.0 122.059914 9641.0 133.95903 31060.0 140.99617 19975.0 146.060349 16782.0 147.032822 15474.0 148.075485 500251.0 151.968857 5835.0 157.010971 50399.0 159.006424 663869.0 160.075592 175806.0 162.090851 53164.0 174.090805 8368.0 176.070465 7743.0 177.949127 17919.0 182.021652 17645.0 189.101746 7926.0 191.05899 47696.0 191.117462 214482.0 195.946732 8423.0 195.962097 5388.0 200.99913 95354.0 219.010101 534258.0 219.112503 18814920.0 236.983276 82606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109665 PEPMASS=241.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Formylcytisine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=CN1CC2CC(C1)c1cccc(=O)n1C2 INCHI=InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1 INCHIAUX=PCYQRXYBKKZUSR-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109665 SCANS=7231 70.873306 3293.0 82.381844 5074.0 82.683357 3182.0 83.677002 3273.0 84.959808 1534951.0 102.970047 141080.0 104.264397 4749.0 120.980568 19247.0 125.986366 4905.0 134.978256 31803.0 147.950424 21631.0 149.439987 3788.0 149.965149 3979.0 152.988953 14521.0 157.934311 4033.0 159.064743 5504.0 162.973434 2592931.0 180.350861 4019.0 180.983963 4134913.0 181.0439 47773.0 182.987991 15563.0 198.994461 367210.0 203.999802 154044.0 209.013565 4844.0 222.010422 5136.0 223.030807 21132.0 240.122787 16916.0 241.094284 10967191.0 242.071625 14387.0 259.10553 4189.0 373.497192 3468.0 384.421326 3870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109666 PEPMASS=535.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peracetate Quercetin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3 INCHIAUX=JQUHMSXLZZWRHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109666 SCANS=7232 58.469219 3078.0 59.26643 3463.0 62.94873 3411.0 104.273773 3711.0 305.737488 3806.0 367.042053 14066.0 408.045532 7967.0 409.052704 138572.0 450.054565 7123.0 451.062988 356966.0 492.066589 44965.0 493.0737 2028741.0 494.07782 38755.0 499.382721 4911.0 531.896179 8410.0 534.102661 20455.0 535.084534 10612744.0 538.298767 6371.0 551.591736 4036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109667 PEPMASS=513.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peracetate Quercetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3 INCHIAUX=JQUHMSXLZZWRHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109667 SCANS=7233 83.975517 3372.0 185.368744 3605.0 209.57608 4243.0 209.595963 7962.0 285.038849 18363.0 302.043427 8760.0 303.049438 975922.0 327.049103 6208.0 344.054077 8838.0 345.06015 3231702.0 369.059692 16178.0 386.064728 7966.0 387.070496 2120557.0 428.071777 4072.0 429.081085 3525634.0 471.091766 3161732.0 485.036682 6054.0 490.837677 4437.0 513.102966 183206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109668 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,5-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)c1 INCHI=InChI=1S/C20H20N4O4S/c1-11-4-6-13(7-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-8-14(27-2)10-15(9-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=FHZLPXXJDOAZFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109668 SCANS=7234 50.415871 3416.0 53.039028 4193.0 55.15276 3627.0 60.447041 3151.0 68.025848 5051.0 73.94355 5525.0 79.017937 5591.0 79.054459 17897.0 92.025452 4687.0 92.368042 4534.0 94.041031 5448.0 99.254051 4379.0 107.013206 4979.0 109.064453 26534.0 118.065132 19179.0 122.036034 142482.0 124.549957 3157.0 125.059647 34677.0 125.075996 3991.0 135.055069 8172.0 137.059433 42056.0 150.036682 20206.0 155.070038 861770.0 161.070663 4757.0 163.061081 3430.0 165.054459 5646159.0 166.058258 4496.0 176.070129 8895.0 177.048248 7297.0 178.087097 12307.0 187.032227 19271.0 189.035553 15778.0 202.134247 3644.0 203.081284 44779.0 204.058578 46158.0 205.042908 16394.0 206.074951 7117.0 219.074356 5292.0 220.042374 142977.0 221.091293 7520.0 231.069489 35070.0 232.053589 13616.0 233.037186 28322.0 247.070801 47518.0 250.06395 517641.0 264.097229 4059.0 265.082977 4308.0 276.043854 12883.0 338.07251 4418.0 368.104034 14863.0 370.123657 6727.0 381.077637 14882.0 395.116791 88978.0 396.100433 4981090.0 413.126587 2044753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109669 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(3,5-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)c1 INCHI=InChI=1S/C20H20N4O4S/c1-11-4-6-13(7-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-8-14(27-2)10-15(9-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=FHZLPXXJDOAZFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109669 SCANS=7235 57.97517 200273.0 63.460079 2755.0 66.745201 3986.0 67.755058 3088.0 91.177231 3618.0 92.05571 3275.0 95.978188 5497.0 96.986412 115577.0 108.57737 3218.0 112.985947 4521.0 114.997093 35845.0 118.9925 23274.0 119.599716 3063.0 127.74675 3034.0 131.061295 172164.0 138.984451 6432.0 157.97374 3401.0 162.982239 23247.0 170.072464 33401.0 177.049194 13599.0 180.067017 27813.0 186.067276 6216.0 187.033539 32676.0 188.083115 23898.0 196.983887 5717.0 197.026825 23354.0 202.044754 11230.0 203.05162 27593.0 204.059784 115067.0 205.061905 11579.0 209.822128 4411.0 212.070557 57925.0 213.077927 10468.0 219.077805 37947.0 230.039307 158879.0 235.07222 62463.0 245.054306 11702.0 246.057404 18078.0 251.049286 18214.0 262.083069 22238.0 274.885132 4811.0 278.060944 13685.0 304.982391 16603.0 333.137482 3024.0 334.1203 27155.0 342.001648 3218.0 342.979553 12919.0 344.978546 3073.0 353.083893 14877.0 368.107178 204595.0 370.976105 4120.0 377.125916 6722.0 390.981293 22432.0 393.102112 4344.0 394.086609 26340.0 396.092224 4252.0 410.980774 101095.0 411.113373 2060767.0 426.335358 2753.0 429.739319 3046.0 603.886047 3774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109670 PEPMASS=435.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,5-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)c1 INCHI=InChI=1S/C20H20N4O4S/c1-11-4-6-13(7-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-8-14(27-2)10-15(9-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=FHZLPXXJDOAZFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109670 SCANS=7236 79.732712 2575.0 92.367249 2725.0 104.278473 2853.0 154.115799 2660.0 167.791763 2857.0 176.667084 2931.0 184.040558 2829.0 392.102997 12607.0 397.543274 2507.0 418.081787 20634.0 435.109039 1718796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109671 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109671 SCANS=7237 75.038773 27374.0 76.17527 30130.0 86.097092 4041860.0 90.903473 65652.0 97.790161 32394.0 99.0037 41196.0 122.019447 122496.0 132.102173 104620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109672 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109672 SCANS=7238 56.131001 64596.0 69.070602 842339.0 86.097038 15446866.0 104.287354 69940.0 132.101791 272128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109673 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109673 SCANS=7239 55.054798 1582703.0 56.050018 133853.0 58.747688 54310.0 71.879593 56558.0 73.065178 1418855.0 77.097443 58502.0 83.049423 132525.0 86.096718 7593863.0 99.003418 97609.0 100.075539 106307.0 103.973961 68256.0 104.008972 65436.0 115.075417 3058514.0 122.019386 389672.0 132.102585 441308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109674 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109674 SCANS=7240 61.010941 3126.0 62.783031 1974.0 63.998138 3385.0 65.418617 1867.0 86.09671 266544.0 95.65229 2162.0 99.00312 9078.0 104.515877 1899.0 122.019234 16370.0 132.101593 4234.0 148.794937 2320.0 159.005997 12780.0 219.009644 14993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109675 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109675 SCANS=7241 61.987949 25446.0 62.15361 2062.0 65.554787 2116.0 103.203392 1890.0 103.441933 2249.0 123.483276 2065.0 130.087341 299387.0 135.534668 1900.0 138.035538 1871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109676 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109676 SCANS=7242 55.16309 1779.0 61.988049 2302.0 67.349297 1918.0 75.087463 2389.0 82.399452 2360.0 82.860283 1807.0 92.382812 2086.0 102.520233 2064.0 104.294487 2112.0 128.035339 3851.0 130.05101 11295.0 130.087479 325187.0 134.620575 2288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109677 PEPMASS=428.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-(2-amino-3-cyano-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoli ne]-15-yl)acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 INCHI=InChI=1S/C23H15N3O6/c1-30-17(27)11-26-15-8-4-3-7-13(15)23(22(26)29)14(10-24)20(25)32-19-12-6-2-5-9-16(12)31-21(28)18(19)23/h2-9H,11,25H2,1H3 INCHIAUX=MIGJIOFAMLVMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109677 SCANS=7243 64.976913 3121.0 65.014168 3289544.0 65.151749 2782.0 73.964211 4612.0 157.999695 3263.0 161.024277 43234.0 215.516907 3399.0 253.913651 3097.0 262.660645 2911.0 291.883362 18627.0 359.870209 14354.0 423.352539 3132.0 428.088684 1130897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109678 PEPMASS=430.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(2-amino-3-cyano-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoli ne]-15-yl)acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 INCHI=InChI=1S/C23H15N3O6/c1-30-17(27)11-26-15-8-4-3-7-13(15)23(22(26)29)14(10-24)20(25)32-19-12-6-2-5-9-16(12)31-21(28)18(19)23/h2-9H,11,25H2,1H3 INCHIAUX=MIGJIOFAMLVMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109678 SCANS=7244 50.5215 2711.0 53.7341 2627.0 66.742722 2538.0 85.339928 3421.0 90.709763 2987.0 113.708717 3036.0 121.027832 19789.0 188.025757 3383.0 212.801361 4344.0 213.065445 4280.0 222.043655 4916.0 222.066101 113116.0 224.114883 2872.0 226.697281 3158.0 239.045502 3175.0 272.069611 3207.0 277.073364 44097.0 299.081879 22348.0 315.075684 32969.0 342.087097 1983162.0 370.082001 1279594.0 398.076569 142576.0 402.106903 25413.0 430.10318 106714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109679 PEPMASS=452.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(2-amino-3-cyano-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoli ne]-15-yl)acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 INCHI=InChI=1S/C23H15N3O6/c1-30-17(27)11-26-15-8-4-3-7-13(15)23(22(26)29)14(10-24)20(25)32-19-12-6-2-5-9-16(12)31-21(28)18(19)23/h2-9H,11,25H2,1H3 INCHIAUX=MIGJIOFAMLVMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109679 SCANS=7245 58.854351 2748.0 88.663002 2593.0 96.120247 2613.0 112.706253 3025.0 119.797897 2731.0 190.345261 2730.0 234.288345 3698.0 393.077606 3978.0 451.076294 4399.0 452.085175 3967605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109680 PEPMASS=464.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-(2-amino-3-cyano-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoli ne]-15-yl)acetate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 INCHI=InChI=1S/C23H15N3O6/c1-30-17(27)11-26-15-8-4-3-7-13(15)23(22(26)29)14(10-24)20(25)32-19-12-6-2-5-9-16(12)31-21(28)18(19)23/h2-9H,11,25H2,1H3 INCHIAUX=MIGJIOFAMLVMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109680 SCANS=7246 58.705521 2308.0 65.014107 99984.0 75.324173 2562.0 92.396492 2427.0 118.675034 2734.0 191.946548 3999.0 208.598251 12974.0 383.346527 2646.0 428.088684 87442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109681 PEPMASS=487.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-[2-oxo-2-(2-phenylindol-3-yl)acetylamino]benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 INCHI=InChI=1S/C27H24N2O7/c1-33-19-14-17(27(32)36-4)22(25(35-3)24(19)34-2)29-26(31)23(30)20-16-12-8-9-13-18(16)28-21(20)15-10-6-5-7-11-15/h5-14,28H,1-4H3,(H,29,31) INCHIAUX=HHAUHOVXEMQXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109681 SCANS=7247 82.396072 3957.0 114.581017 3033.0 130.386215 3232.0 136.202881 4292.0 137.970596 3193.0 158.754196 3771.0 179.352859 2840.0 186.33786 3066.0 192.082047 3844154.0 192.783279 4013.0 210.039658 6071.0 316.982452 5982.0 371.585266 4134.0 455.126831 14295.0 487.151215 1756752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109682 PEPMASS=489.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-[2-oxo-2-(2-phenylindol-3-yl)acetylamino]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 INCHI=InChI=1S/C27H24N2O7/c1-33-19-14-17(27(32)36-4)22(25(35-3)24(19)34-2)29-26(31)23(30)20-16-12-8-9-13-18(16)28-21(20)15-10-6-5-7-11-15/h5-14,28H,1-4H3,(H,29,31) INCHIAUX=HHAUHOVXEMQXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109682 SCANS=7248 59.271259 2900.0 60.534012 3766.0 69.414017 2699.0 73.947273 2758.0 85.715736 3025.0 157.964371 3106.0 165.068558 3511.0 196.879593 2739.0 220.075455 2189535.0 417.093567 3099.0 457.139038 11543.0 461.171021 11618.0 489.196472 132656.0 489.277222 5563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109683 PEPMASS=511.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-[2-oxo-2-(2-phenylindol-3-yl)acetylamino]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 INCHI=InChI=1S/C27H24N2O7/c1-33-19-14-17(27(32)36-4)22(25(35-3)24(19)34-2)29-26(31)23(30)20-16-12-8-9-13-18(16)28-21(20)15-10-6-5-7-11-15/h5-14,28H,1-4H3,(H,29,31) INCHIAUX=HHAUHOVXEMQXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109683 SCANS=7249 60.526459 3664.0 66.729637 3693.0 81.548721 3590.0 92.359016 2874.0 220.074951 25396.0 248.051636 5714.0 260.054077 3697.0 276.046875 4872.0 290.063171 96922.0 479.122406 3926.0 511.147034 3570170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109684 PEPMASS=523.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-[2-oxo-2-(2-phenylindol-3-yl)acetylamino]benzoate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 INCHI=InChI=1S/C27H24N2O7/c1-33-19-14-17(27(32)36-4)22(25(35-3)24(19)34-2)29-26(31)23(30)20-16-12-8-9-13-18(16)28-21(20)15-10-6-5-7-11-15/h5-14,28H,1-4H3,(H,29,31) INCHIAUX=HHAUHOVXEMQXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109684 SCANS=7250 50.689579 2311.0 53.370579 2520.0 54.353371 2714.0 55.627998 2203.0 62.20834 2556.0 71.150124 2633.0 73.829857 2456.0 77.592422 2813.0 92.369377 3952.0 108.491409 2930.0 112.985619 9513.0 118.160751 2677.0 157.957214 2860.0 192.082062 32560.0 281.772797 3244.0 378.979767 4260.0 487.152069 30961.0 502.670898 2987.0 522.994629 4978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109685 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sinomenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109685 SCANS=7251 56.049911 14013.0 57.571091 8064.0 58.065601 1104241.0 59.049641 73177.0 60.08115 11572.0 62.519112 6421.0 91.054428 8185.0 96.080437 15282.0 99.044273 8438.0 111.043602 8325.0 112.96051 7565.0 118.646942 6304.0 119.048447 9437.0 123.080223 117040.0 125.059128 13538.0 137.059692 250292.0 150.090805 12016.0 151.075211 309460.0 153.069046 10283.0 165.114624 16638.0 165.770203 7580.0 167.085098 16987.0 175.076279 16183.0 178.085403 13063.0 180.100449 9041.0 181.064606 488878.0 183.081955 7800.0 187.075195 105460.0 192.101349 66990.0 193.064453 47089.0 193.109467 131547.0 195.080063 219541.0 197.09848 7520.0 198.068375 52385.0 198.087921 7757.0 199.075241 38161.0 201.090271 8447.0 207.044022 227893.0 207.07962 104164.0 209.059265 375800.0 209.094482 15141.0 211.074402 72389.0 212.083328 30992.0 213.090637 543215.0 223.074951 844168.0 224.08287 44214.0 225.090439 44206.0 227.068497 60005.0 227.105896 46215.0 229.108856 47415.0 230.117462 32695.0 231.100586 32842.0 235.074631 71508.0 237.090408 35062.0 239.069916 1018723.0 239.105026 87618.0 240.077774 12018.0 240.102188 11582.0 241.085526 521886.0 242.117416 65595.0 243.100632 9610.0 245.116684 143278.0 249.091431 12337.0 254.092468 14522.0 255.100677 351705.0 255.129776 17563.0 257.082947 12698.0 257.117584 16470.0 259.096893 36244.0 267.100067 86325.0 269.11615 37446.0 270.086914 10294.0 270.148102 133934.0 271.094971 88171.0 273.113312 99737.0 280.132263 42915.0 281.115875 43856.0 284.103149 32765.0 287.12735 18757.0 298.143524 65491.0 299.126221 10790.0 315.145935 74319.0 330.169403 33445970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109686 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sinomenine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109686 SCANS=7252 58.135078 2597.0 91.057373 3136.0 92.374641 2501.0 93.021423 2656.0 93.035858 2701.0 104.284729 2691.0 118.654022 2161.0 122.123253 2359.0 157.977325 2682.0 186.501846 2568.0 191.91153 2560.0 204.86116 2315.0 329.318665 3866.0 352.151337 1563501.0 370.159943 22979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109687 PEPMASS=493.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[ 4.4.0]dec-3-yl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)ccc1O INCHI=InChI=1S/C25H30Cl2N2O4/c1-2-33-22-13-16(6-9-21(22)30)24-18-5-3-4-10-25(18,32)11-12-29(24)15-23(31)28-20-8-7-17(26)14-19(20)27/h6-9,13-14,18,24,30,32H,2-5,10-12,15H2,1H3,(H,28,31) INCHIAUX=ZKTHAUVEDZILFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109687 SCANS=7253 56.049992 324064.0 59.490051 3003.0 60.369141 3169.0 66.740547 4783.0 67.054581 65025.0 70.029182 7492.0 77.215027 3417.0 79.054382 4430.0 81.03418 3344.0 81.070084 6860.0 82.214737 3257.0 82.396759 4280.0 84.044502 19363.0 104.284447 4412.0 107.085274 13374.0 109.101303 50530.0 111.043907 3813.0 119.085327 18502.0 119.485718 3337.0 123.043823 57319.0 123.117233 3427.0 126.854233 3201.0 129.069397 4553.0 131.049057 17139.0 136.11203 12431.0 149.059448 13149.0 151.075333 343088.0 157.064453 16732.0 161.05957 15808.0 161.987122 23225.0 167.070358 19223.0 171.116653 20265.0 173.987183 1320880.0 175.075577 6613.0 177.090897 35009.0 178.086197 25746.0 185.096054 18529.0 188.002838 58685.0 189.092194 4012.0 199.111694 51916.0 203.106659 15336.0 211.110672 6085.0 217.121338 3900.0 219.008667 168441.0 231.008453 898498.0 231.136627 5461.0 244.1315 3366.0 245.024078 1014566.0 245.153244 99150.0 257.153748 67949.0 258.148865 7507.0 262.179718 5220.0 272.163605 5786.0 273.171875 4929.0 286.179871 64787.0 304.189575 36248.0 325.087524 34284.0 337.085205 5594.0 367.059204 32713.0 393.678589 3844.0 475.154602 973540.0 493.165222 3426086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109688 PEPMASS=491.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[ 4.4.0]dec-3-yl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)ccc1O INCHI=InChI=1S/C25H30Cl2N2O4/c1-2-33-22-13-16(6-9-21(22)30)24-18-5-3-4-10-25(18,32)11-12-29(24)15-23(31)28-20-8-7-17(26)14-19(20)27/h6-9,13-14,18,24,30,32H,2-5,10-12,15H2,1H3,(H,28,31) INCHIAUX=ZKTHAUVEDZILFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109688 SCANS=7254 60.060051 2427.0 61.655472 2577.0 69.656464 2704.0 73.957573 2420.0 82.402702 2811.0 84.624451 3107.0 92.383347 2702.0 94.809769 2824.0 105.068932 2712.0 109.0289 4272.0 130.081787 2802.0 137.060562 14321.0 148.113113 6266.0 159.97287 49667.0 216.994263 945218.0 222.527008 2877.0 228.995178 4009.0 245.839737 2713.0 259.495117 2837.0 273.150391 4745.0 298.957367 2994.0 330.169525 4336.0 335.074524 28947.0 353.083099 159364.0 451.406647 3061.0 472.911652 3131.0 491.151245 623188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109689 PEPMASS=515.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[ 4.4.0]dec-3-yl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)ccc1O INCHI=InChI=1S/C25H30Cl2N2O4/c1-2-33-22-13-16(6-9-21(22)30)24-18-5-3-4-10-25(18,32)11-12-29(24)15-23(31)28-20-8-7-17(26)14-19(20)27/h6-9,13-14,18,24,30,32H,2-5,10-12,15H2,1H3,(H,28,31) INCHIAUX=ZKTHAUVEDZILFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109689 SCANS=7255 51.114128 2892.0 52.555931 2740.0 54.204552 2864.0 56.446388 3520.0 62.35643 2532.0 63.062618 2787.0 73.618889 3029.0 74.615997 2509.0 395.365387 2934.0 397.378387 2617.0 515.146912 863531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109690 PEPMASS=527.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[ 4.4.0]dec-3-yl]acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)ccc1O INCHI=InChI=1S/C25H30Cl2N2O4/c1-2-33-22-13-16(6-9-21(22)30)24-18-5-3-4-10-25(18,32)11-12-29(24)15-23(31)28-20-8-7-17(26)14-19(20)27/h6-9,13-14,18,24,30,32H,2-5,10-12,15H2,1H3,(H,28,31) INCHIAUX=ZKTHAUVEDZILFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109690 SCANS=7256 103.146538 2777.0 105.743347 2436.0 108.765091 2477.0 133.970474 2532.0 216.993683 33485.0 353.084229 3364.0 491.151581 71455.0 527.129028 20214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109691 PEPMASS=453.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 6-(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-oxoethylthio)-5-cyano-2-methy l-4-(2-thienyl)-1,4-dihydropyridine-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)C1c1cccs1 INCHI=InChI=1S/C22H18N2O5S2/c1-12-19(22(26)27-2)20(18-4-3-7-30-18)14(9-23)21(24-12)31-10-15(25)13-5-6-16-17(8-13)29-11-28-16/h3-8,20,24H,10-11H2,1-2H3 INCHIAUX=KFTHKOWIKLPWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109691 SCANS=7257 50.816071 19691.0 56.979881 155956.0 57.9753 181339.0 65.014259 18188.0 65.998253 71022.0 82.99604 10037376.0 93.034851 74807.0 105.035103 18251.0 106.200401 18390.0 112.985703 127652.0 118.684349 22950.0 121.029846 141591.0 126.986061 25048.0 133.029846 287571.0 136.241211 27117.0 139.022827 18646.0 149.01796 953129.0 161.017578 1731735.0 162.025681 470852.0 163.040237 107545.0 164.00531 97998.0 164.034958 71567.0 165.001526 71318.0 166.009918 136433.0 167.017303 241385.0 173.036285 39643.0 175.049515 24779.0 176.041397 311547.0 176.058136 60105.0 177.012878 437746.0 179.029068 121767.0 180.013077 128147.0 180.975723 26274.0 180.99649 838225.0 187.051285 815375.0 188.035858 81664.0 189.067566 84191.0 191.028961 31876.0 191.046494 310013.0 192.036057 32798.0 193.003815 29274.0 193.0215 382485.0 194.016891 27518.0 195.012161 910858.0 205.007721 2324314.0 206.014404 21492.0 207.023468 538302.0 210.388977 25154.0 211.034454 20573.0 212.0168 20861.0 218.010132 238667.0 219.02359 71310.0 220.031296 15136565.0 221.039047 304072.0 225.01445 35822.0 228.990097 35134.0 231.989822 26214.0 238.021118 168144.0 239.028442 593573.0 241.009766 23066.0 242.969467 168786.0 244.009933 31847.0 244.043869 147326.0 244.997528 511137.0 245.02446 30107.0 248.960464 75365.0 252.017197 38747.0 256.985291 420859.0 257.039032 19751.0 257.992188 39717.0 259.000183 22762.0 259.056122 31848.0 262.000214 174467.0 271.00061 376682.0 271.054199 550899.0 272.008514 2294811.0 273.01474 278033.0 276.016327 85456.0 277.023895 840300.0 277.057678 29327.0 278.065582 21178.0 285.040802 23063.0 289.010132 112442.0 291.078705 30815.0 298.054504 144052.0 304.034698 6322010.0 307.072601 250997.0 309.087646 38068.0 311.049774 374697.0 316.947876 36579.0 323.048737 284545.0 325.065247 36733.0 335.067078 210835.0 337.030884 41569.0 337.081085 24111.0 341.062408 249644.0 342.044495 439618.0 343.942017 19169.0 355.040619 429197.0 361.062317 20645.0 366.080536 182577.0 367.046722 24043.0 369.055176 11056689.0 373.028412 36191.0 376.064819 125234.0 387.043274 175766.0 392.060944 145956.0 393.086578 99901.0 394.021332 500425.0 419.070557 150890.0 421.032501 2144204.0 426.048035 1548430.0 426.114838 38059.0 453.059082 45864728.0 455.598389 23986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109692 PEPMASS=477.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-oxoethylthio)-5-cyano-2-methy l-4-(2-thienyl)-1,4-dihydropyridine-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)C1c1cccs1 INCHI=InChI=1S/C22H18N2O5S2/c1-12-19(22(26)27-2)20(18-4-3-7-30-18)14(9-23)21(24-12)31-10-15(25)13-5-6-16-17(8-13)29-11-28-16/h3-8,20,24H,10-11H2,1-2H3 INCHIAUX=KFTHKOWIKLPWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109692 SCANS=7258 50.465752 2854.0 50.46888 2933.0 59.406872 3175.0 82.40377 3473.0 130.064926 21198.0 150.488419 3031.0 151.861832 2964.0 166.921082 3159.0 219.928864 4125.0 232.039734 19094.0 306.002808 3404.0 377.089447 15945.0 431.098846 13905.0 449.113007 3807.0 459.064392 7600.0 477.054291 5735872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109693 PEPMASS=455.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-oxoethylthio)-5-cyano-2-methy l-4-(2-thienyl)-1,4-dihydropyridine-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)C1c1cccs1 INCHI=InChI=1S/C22H18N2O5S2/c1-12-19(22(26)27-2)20(18-4-3-7-30-18)14(9-23)21(24-12)31-10-15(25)13-5-6-16-17(8-13)29-11-28-16/h3-8,20,24H,10-11H2,1-2H3 INCHIAUX=KFTHKOWIKLPWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109693 SCANS=7259 53.140221 2944.0 57.547039 2898.0 60.173759 3417.0 65.039093 7245.0 67.018211 46119.0 68.997543 4380.0 71.049332 5496.0 77.756332 3007.0 79.054497 5224.0 92.388283 3759.0 95.012817 7022.0 99.044067 127306.0 102.870483 3034.0 105.421967 3418.0 130.064957 3731.0 133.028183 30239.0 135.043915 390705.0 147.043701 14485.0 149.023254 2457603.0 150.037704 4584.0 160.021164 3569.0 161.003662 6854.0 161.017731 36683.0 162.000656 33004.0 163.039383 16934.0 164.016251 3385.0 164.046921 14942.0 172.022186 5977.0 175.033142 5469.0 178.03212 6237.0 179.016342 15564.0 186.000824 4176.0 189.011322 53804.0 190.020081 3942.0 193.033173 4201.0 196.042511 5579.0 199.031967 5215.0 209.037689 13559.0 210.00235 7207.0 210.058655 35857.0 218.026688 11770.0 221.037659 644815.0 222.045898 7872.0 227.027161 97834.0 239.047516 4543.0 245.018433 5210.0 246.02243 36013.0 249.032425 275741.0 258.999451 18802.0 259.053223 115331.0 273.014191 26420.0 278.837799 3403.0 291.024414 12843.0 295.054443 4106.0 301.009125 5193.0 303.204956 5359.0 311.049103 4105.0 321.03418 6229.0 339.042419 17404.0 349.066223 4687.0 349.442688 3067.0 353.059723 14611.0 369.22464 3712.0 371.069 3000711.0 379.059082 5607.0 395.04834 3813.0 405.034241 7565.0 416.866699 2917.0 422.098267 3507.0 423.04538 181670.0 437.060211 6632.0 438.045868 4784.0 455.071808 670879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109694 PEPMASS=489.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 6-(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-oxoethylthio)-5-cyano-2-methy l-4-(2-thienyl)-1,4-dihydropyridine-3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)C1c1cccs1 INCHI=InChI=1S/C22H18N2O5S2/c1-12-19(22(26)27-2)20(18-4-3-7-30-18)14(9-23)21(24-12)31-10-15(25)13-5-6-16-17(8-13)29-11-28-16/h3-8,20,24H,10-11H2,1-2H3 INCHIAUX=KFTHKOWIKLPWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109694 SCANS=7260 55.732651 2631.0 68.054604 2237.0 82.407433 3431.0 104.296989 3600.0 136.223618 2755.0 148.95668 12103.0 216.944321 5979.0 280.394989 2635.0 284.931915 13687.0 352.920807 8343.0 404.976074 11488.0 448.963531 3027.0 453.057953 26021.0 488.980621 11337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109695 PEPMASS=409.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroamorphigenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 INCHI=InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZHDJHNSKUYZDCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109695 SCANS=7261 83.04937 5809.0 89.805428 5346.0 102.435738 4403.0 103.636192 4103.0 103.644043 4743.0 129.069931 5186.0 147.044754 6036.0 157.064514 6350.0 161.059311 7495.0 171.04361 7427.0 171.080231 7594.0 173.059433 11122.0 174.066605 4689.0 175.039215 6829.0 176.046356 6404.0 177.052185 5086.0 185.058487 7413.0 187.03891 38027.0 189.054337 31406.0 191.069977 190655.0 193.048218 8337.0 201.054382 21334.0 202.025986 8333.0 203.033386 10620.0 205.048676 11320.0 212.110306 6471.0 217.051025 15861.0 219.064606 9201.0 221.045303 5200.0 251.068481 6917.0 257.079895 9286.0 261.091278 19919.0 263.069183 9139.0 264.038879 7390.0 266.056671 32355.0 267.065308 34791.0 271.075684 5206.0 273.090668 8434.0 275.07193 9992.0 275.105927 19018.0 276.042816 6330.0 277.049377 20951.0 277.085388 7131.0 278.092804 5475.0 279.064362 162796.0 279.097198 8152.0 280.070831 16776.0 281.042938 6455.0 281.079956 17252.0 283.05838 8993.0 285.088898 6457.0 287.067474 7925.0 287.104797 6854.0 288.077911 8914.0 289.084229 50892.0 291.064728 57080.0 291.100006 18362.0 293.043427 17756.0 293.080292 25010.0 293.11676 21608.0 294.050598 6509.0 295.060028 35788.0 295.096924 18359.0 296.065582 17152.0 297.075958 10819.0 298.083618 19495.0 299.066833 8415.0 301.085266 27955.0 302.059021 6084.0 302.092377 8245.0 303.06424 142009.0 303.101562 56711.0 304.107697 18416.0 305.045258 6967.0 305.080048 31657.0 305.117828 30192.0 306.088348 110116.0 307.059692 46357.0 307.095123 15972.0 307.130829 5208.0 308.066956 24149.0 309.075165 449215.0 310.082214 5486.0 311.056671 14604.0 311.090973 26348.0 315.062592 7655.0 315.100433 8307.0 316.071594 74450.0 316.109528 10566.0 317.080444 120785.0 317.118073 7915.0 318.086639 37111.0 319.058014 40635.0 319.096436 92159.0 319.131866 8718.0 320.066559 27546.0 320.105377 25615.0 321.073822 44990.0 321.111633 258718.0 323.089081 35601.0 324.060791 8463.0 326.077148 20890.0 330.087494 18287.0 331.058655 93818.0 331.09671 137073.0 332.067474 19356.0 332.104065 30603.0 333.072968 28730.0 333.11203 79169.0 334.082947 523962.0 335.090454 90701.0 335.128235 25865.0 338.110504 6048.0 339.085754 28856.0 344.0672 18867.0 345.07486 247016.0 345.110565 12910.0 346.082642 507922.0 347.090729 669060.0 348.099426 65968.0 349.106323 2496117.0 350.116119 33851.0 351.083008 99023.0 351.124146 11121.0 352.095337 7862.0 353.13797 19002.0 358.081879 9264.0 359.091064 36779.0 360.09613 40275.0 361.067657 8172.0 361.112457 6825.0 362.073425 49044.0 363.084137 907291.0 365.101044 38624.0 366.105408 36187.0 375.081909 9436.0 376.093506 48847.0 377.101196 1718387.0 378.108978 1911999.0 379.077606 326284.0 381.133881 121952.0 391.11734 56230.0 393.09491 47502.0 394.104126 263367.0 395.111755 11396.0 406.998627 7997.0 409.127441 19364432.0 411.270874 8049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109696 PEPMASS=431.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroamorphigenin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 INCHI=InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZHDJHNSKUYZDCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109696 SCANS=7262 50.457329 2811.0 86.423897 3180.0 90.977341 3461.0 96.60659 3165.0 98.103363 2809.0 117.985626 3533.0 136.183502 4079.0 185.363953 4048.0 210.073395 5999.0 226.950745 4417.0 235.043991 3540.0 273.729126 3655.0 399.085297 5115.0 400.088806 4561.0 416.086517 33958.0 431.109344 9669095.0 449.119476 1075810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109697 PEPMASS=453.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dehydroamorphigenin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 INCHI=InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZHDJHNSKUYZDCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109697 SCANS=7263 82.39698 2456.0 94.360153 2410.0 108.104111 2426.0 112.985672 197761.0 118.643082 2434.0 136.200882 3780.0 180.972763 59958.0 248.960754 128074.0 298.258362 2450.0 316.947906 72552.0 338.862274 3607.0 384.936127 5773.0 406.851196 2742.0 407.113403 22126.0 651.303955 2742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109698 PEPMASS=407.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dehydroamorphigenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 INCHI=InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZHDJHNSKUYZDCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109698 SCANS=7264 66.742493 2609.0 83.768494 2946.0 92.374443 2474.0 95.130524 2400.0 104.285713 4389.0 148.49263 2503.0 211.020569 3936.0 250.027847 3209.0 253.016006 4140.0 274.894165 13542.0 279.033691 2891.0 289.88855 3820.0 292.905304 4776.0 303.064972 4290.0 305.083496 3950.0 307.024536 5371.0 310.915863 6094.0 333.078278 15918.0 335.058014 5811.0 347.057037 11384.0 349.072113 23802.0 357.873962 4089.0 359.056519 12405.0 361.070831 6165.0 362.081696 4654.0 363.088837 11284.0 364.094391 3247.0 375.088562 24360.0 377.066772 320123.0 391.08252 17706.0 392.090973 179594.0 406.909454 21490.0 407.114899 1030483.0 423.203308 2754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109699 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-13-7-9-16(10-8-13)27-20-19(21(29)24-12-23-20)26-22(27)30-11-18(28)25-17-6-4-5-14(2)15(17)3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WPRHUQPOKXGIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109699 SCANS=7265 60.92205 3230.0 111.74662 3056.0 118.639801 4434.0 139.121475 3190.0 145.087769 4282.0 148.075851 19859.0 188.070114 15180.0 190.171509 3439.0 204.007126 29809.0 205.015274 316199.0 205.702057 4023.0 212.081497 17876.0 213.089325 3381.0 216.1017 630821.0 230.037476 11510.0 244.05336 153052.0 257.048798 85976.0 262.062561 15774.0 271.064301 1015963.0 297.725952 4369.0 299.059235 4667015.0 402.136627 17683.0 420.10318 2182496.0 460.953156 3114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109700 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-13-7-9-16(10-8-13)27-20-19(21(29)24-12-23-20)26-22(27)30-11-18(28)25-17-6-4-5-14(2)15(17)3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WPRHUQPOKXGIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109700 SCANS=7266 57.975182 46991.0 63.000252 3280.0 65.01413 64160.0 65.9981 73569.0 66.747063 4751.0 68.013763 19855.0 68.754837 2990.0 69.008858 3809.0 73.957916 4319.0 75.705978 3530.0 82.403221 4408.0 84.84082 3598.0 88.196533 3924.0 92.025299 132690.0 92.382843 5510.0 93.009407 13802.0 104.291527 5142.0 131.060974 3503.0 136.217712 3697.0 141.323257 3195.0 141.730942 3601.0 145.077194 4447.0 147.030823 5687.0 155.061615 956903.0 158.061157 230251.0 158.076141 6840.0 182.071899 6745.0 187.033997 3768.0 192.049026 296063.0 197.060211 27674.0 198.067123 40546.0 209.06546 13960.0 225.078339 3518309.0 228.05983 17939.0 236.071762 12590.0 237.078293 7038.0 238.086502 5704.0 241.073044 99645.0 255.034454 66903.0 256.042542 1084622.0 257.050354 637958.0 259.679321 3359.0 264.065643 7482.0 268.601196 3793.0 269.050262 106817.0 271.06604 193889.0 297.045044 227784.0 303.24527 5601.0 344.151733 213266.0 375.127563 7218.0 417.533997 3500.0 418.134644 4314481.0 438.646606 3658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109701 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-13-7-9-16(10-8-13)27-20-19(21(29)24-12-23-20)26-22(27)30-11-18(28)25-17-6-4-5-14(2)15(17)3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WPRHUQPOKXGIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109701 SCANS=7267 62.831791 3304.0 63.505829 3200.0 80.638542 2633.0 92.37072 3530.0 136.193985 3737.0 136.207611 3269.0 217.140945 2928.0 249.074173 44134.0 279.031067 76054.0 280.03833 97521.0 289.07019 11675.0 293.04599 15584.0 298.106781 3379.0 321.040253 62820.0 352.891479 4099.0 352.941284 3241.0 401.028046 5444.0 439.740875 3735.0 442.13031 4835567.0 444.537628 5586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109702 PEPMASS=837.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-13-7-9-16(10-8-13)27-20-19(21(29)24-12-23-20)26-22(27)30-11-18(28)25-17-6-4-5-14(2)15(17)3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WPRHUQPOKXGIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109702 SCANS=7268 59.091518 3512.0 60.545971 3670.0 66.751534 4317.0 70.65403 4077.0 75.016052 3739.0 152.110214 3800.0 155.061356 22876.0 158.061905 6776.0 225.078217 103036.0 256.04126 34458.0 257.050293 17959.0 269.049957 4886.0 270.778076 3594.0 290.102051 3262.0 306.658051 3403.0 381.084686 3612.0 418.134399 304556.0 440.115997 15853.0 650.735229 3969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109703 PEPMASS=381.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-[(4-hydroxyquinazolin-2-ylthio)methyl]chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CSc3nc(O)c4ccccc4n3)c2c1 INCHI=InChI=1S/C20H16N2O4S/c1-2-25-13-7-8-17-15(10-13)12(9-18(23)26-17)11-27-20-21-16-6-4-3-5-14(16)19(24)22-20/h3-10H,2,11H2,1H3,(H,21,22,24) INCHIAUX=IVVZLZKSGWCDFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109703 SCANS=7269 55.179562 3332.0 57.377171 3902.0 66.735008 4181.0 71.294418 3397.0 75.001373 32606.0 94.850822 3289.0 102.012192 17153.0 114.683517 3377.0 116.052498 7146.0 117.055908 4069.0 120.04451 7400.0 137.708603 3759.0 141.049088 4047.0 145.039536 147324.0 146.023773 19148.0 147.043854 77651.0 158.074631 3434875.0 159.078156 1702138.0 175.038971 16960.0 175.075317 50787.0 178.019241 6823.0 181.085815 864892.0 182.089249 942879.0 184.053558 6112.0 191.069229 24126.0 192.072739 20969.0 195.100983 15382.0 196.105057 19953.0 203.070038 33376.0 204.077667 8338.0 207.04718 14600.0 208.073547 4465.0 221.080765 7253.0 222.084091 22283.0 223.096359 179817.0 224.099701 283513.0 235.042801 14899.0 237.057663 37415.0 304.398468 4132.0 305.104034 35651.0 319.07074 6440.0 319.10791 7462.0 335.049438 31102.0 338.083679 53492.0 347.101685 14244.0 349.140503 61780.0 363.079071 324729.0 364.059357 4372.0 366.143585 16267.0 379.250336 5093.0 381.089813 1832405.0 381.16568 8545299.0 383.095459 6810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109704 PEPMASS=379.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-[(4-hydroxyquinazolin-2-ylthio)methyl]chromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CSc3nc(O)c4ccccc4n3)c2c1 INCHI=InChI=1S/C20H16N2O4S/c1-2-25-13-7-8-17-15(10-13)12(9-18(23)26-17)11-27-20-21-16-6-4-3-5-14(16)19(24)22-20/h3-10H,2,11H2,1H3,(H,21,22,24) INCHIAUX=IVVZLZKSGWCDFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109704 SCANS=7270 56.109249 2798.0 57.975231 92564.0 57.978401 4061.0 66.738533 3152.0 67.193626 2521.0 104.280243 3315.0 112.984962 9491.0 146.961472 19350.0 156.060226 30139.0 157.063309 13913.0 165.056305 6515.0 166.059525 6376.0 174.956039 217072.0 177.013229 3571.0 205.069794 4312.0 235.044128 21147.0 242.943298 120792.0 247.071869 23341.0 248.076431 57315.0 249.083649 13902.0 260.038025 3796.0 263.042114 3058.0 263.103882 72549.0 264.10675 136965.0 289.063049 6020.0 290.069397 73744.0 292.981628 5331.0 306.045929 36510.0 310.931458 15134.0 316.048645 31510.0 317.056702 14048.0 319.108704 32945.0 322.040192 5510.0 345.087524 24379.0 349.107635 5384.0 350.037109 18555.0 358.978119 4402.0 364.128784 16359.0 378.983856 45206.0 379.076263 633935.0 379.152435 1468668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109705 PEPMASS=403.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-[(4-hydroxyquinazolin-2-ylthio)methyl]chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CSc3nc(O)c4ccccc4n3)c2c1 INCHI=InChI=1S/C20H16N2O4S/c1-2-25-13-7-8-17-15(10-13)12(9-18(23)26-17)11-27-20-21-16-6-4-3-5-14(16)19(24)22-20/h3-10H,2,11H2,1H3,(H,21,22,24) INCHIAUX=IVVZLZKSGWCDFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109705 SCANS=7271 66.083153 2829.0 84.621094 3375.0 98.43808 2638.0 100.319382 3477.0 127.640648 2827.0 131.133347 2686.0 136.192947 3316.0 167.021881 12274.0 169.036606 2786.0 200.001663 7217.0 208.769989 13385.0 257.023834 13059.0 334.553101 3598.0 388.126251 5550.0 403.071716 3552875.0 403.147308 1725647.0 444.101532 4565.0 809.83551 3733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109706 PEPMASS=391.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-cyano-N-(2-indol-3-ylethyl)-3-(5-morpholin-4-yl(2-furyl))prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(N2CCOCC2)o1)C(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H22N4O3/c23-14-17(13-18-5-6-21(29-18)26-9-11-28-12-10-26)22(27)24-8-7-16-15-25-20-4-2-1-3-19(16)20/h1-6,13,15,25H,7-12H2,(H,24,27)/b17-13+ INCHIAUX=GAEVIVZGXCUYEX-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109706 SCANS=7272 50.68853 3615.0 63.321442 3810.0 67.977814 3629.0 71.035202 3305.0 72.577003 3969.0 82.676903 3287.0 86.060577 4907.0 86.59584 3442.0 88.075989 5407.0 104.049248 17806.0 118.064934 4233.0 119.060379 3845.0 130.065018 16660.0 131.060074 56149.0 132.043259 26834.0 132.067642 6948.0 136.219986 4167.0 143.072357 5192.0 144.080536 156587.0 145.075775 4663.0 147.055603 25664.0 147.09053 45584.0 149.023392 14008.0 159.01915 8725.0 159.055344 17424.0 173.034393 5094.0 175.08638 90085.0 177.101166 5911.0 187.086761 17115.0 190.08522 4591.0 203.080933 180604.0 205.100067 89891.0 209.452179 3740.0 219.100479 4832.0 230.172577 16799.0 231.075867 13766141.0 231.98436 21143.0 232.01001 7245.0 234.076477 7935.0 247.093277 30456.0 248.097214 36195.0 264.122101 16978.0 276.003357 13145.0 276.135925 5338.0 304.106995 17629.0 345.037659 22987.0 374.146729 8334.0 391.032257 101077.0 391.174957 1524179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109707 PEPMASS=413.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-cyano-N-(2-indol-3-ylethyl)-3-(5-morpholin-4-yl(2-furyl))prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(N2CCOCC2)o1)C(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H22N4O3/c23-14-17(13-18-5-6-21(29-18)26-9-11-28-12-10-26)22(27)24-8-7-16-15-25-20-4-2-1-3-19(16)20/h1-6,13,15,25H,7-12H2,(H,24,27)/b17-13+ INCHIAUX=GAEVIVZGXCUYEX-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109707 SCANS=7273 53.221249 3584.0 88.165237 3312.0 104.287453 4242.0 136.217255 3718.0 144.080551 4998.0 183.289307 4117.0 240.799286 3619.0 245.539246 4097.0 326.08905 12946.0 410.992523 9220.0 413.157288 10574813.0 415.336426 11882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109708 PEPMASS=435.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-2-cyano-N-(2-indol-3-ylethyl)-3-(5-morpholin-4-yl(2-furyl))prop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(N2CCOCC2)o1)C(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H22N4O3/c23-14-17(13-18-5-6-21(29-18)26-9-11-28-12-10-26)22(27)24-8-7-16-15-25-20-4-2-1-3-19(16)20/h1-6,13,15,25H,7-12H2,(H,24,27)/b17-13+ INCHIAUX=GAEVIVZGXCUYEX-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109708 SCANS=7274 50.453461 2276.0 57.000839 2470.0 57.44466 2457.0 64.799171 2438.0 66.750313 2646.0 90.034317 2931.0 92.38607 3947.0 94.486389 2540.0 94.925507 2479.0 100.021713 2267.0 101.391083 2512.0 112.985123 3330.0 114.674591 2467.0 148.394119 2274.0 150.247025 2493.0 170.945145 2578.0 185.071747 16828.0 203.082581 41966.0 246.08905 2796.0 266.984802 2936.0 318.312683 2670.0 338.528931 2728.0 389.161804 215315.0 434.989624 5088.0 441.250763 2644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109709 PEPMASS=389.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-2-cyano-N-(2-indol-3-ylethyl)-3-(5-morpholin-4-yl(2-furyl))prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(N2CCOCC2)o1)C(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H22N4O3/c23-14-17(13-18-5-6-21(29-18)26-9-11-28-12-10-26)22(27)24-8-7-16-15-25-20-4-2-1-3-19(16)20/h1-6,13,15,25H,7-12H2,(H,24,27)/b17-13+ INCHIAUX=GAEVIVZGXCUYEX-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109709 SCANS=7275 59.013302 5497.0 62.087742 2850.0 62.569191 2950.0 64.018738 17222.0 65.014252 2600.0 65.141068 2561.0 65.998047 12453.0 67.724564 2303.0 70.054581 2522.0 80.552689 2355.0 90.034737 98154.0 116.014137 58749.0 116.050377 5513.0 118.029877 4868.0 131.061111 4867.0 134.024628 13650.0 144.045197 14744.0 157.04071 3677.0 159.019852 29997.0 159.056915 6201.0 159.092545 14491.0 174.958313 3192.0 183.055878 4520.0 185.033936 5098.0 185.071869 295300.0 203.082504 742426.0 205.098114 12550.0 208.703949 14588.0 231.11351 3440.0 246.088242 38656.0 247.072174 17850.0 260.082214 3776.0 265.085266 3832.0 302.093536 23579.0 302.98819 3146.0 304.981354 31423.0 322.993713 3084.0 324.987732 5403.0 389.161774 1888670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109710 PEPMASS=392.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3, 2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C19H18FNO7/c1-25-6-7-26-19(24)15-14(11-4-2-3-5-12(11)20)17-16(28-18(15)21)13(23)8-10(9-22)27-17/h2-5,8,14,22H,6-7,9,21H2,1H3 INCHIAUX=WKANKAPDOZGYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109710 SCANS=7276 58.091629 2696.0 59.04966 46546.0 61.225739 2690.0 67.018204 6596.0 82.897476 3089.0 83.013107 3673.0 89.038918 4240.0 92.364273 4002.0 101.023048 6148.0 109.044838 47577.0 118.640793 3277.0 123.023933 22592.0 136.191238 4275.0 137.300323 3245.0 147.060776 13447.0 149.039093 4746.0 156.522552 2895.0 165.034592 6322.0 175.055084 40160.0 193.06665 3754.0 203.030319 6096.0 203.050049 86215.0 204.890778 2932.0 209.4366 2919.0 212.028122 4284.0 214.030273 3699.0 214.065079 3920.0 221.060776 15103.0 229.049286 290776.0 231.045975 5983.0 242.061005 6308.0 243.044464 4344.0 245.060425 32085.0 248.298157 3262.0 249.055496 1060900.0 250.063339 145487.0 250.092072 6913.0 254.060959 4421.0 270.056152 19167.0 271.040741 4167.0 272.071411 5347.0 273.054871 19254.0 288.065735 27825.0 289.050354 58448.0 290.08255 7308.0 298.050354 33660.0 299.034973 14060.0 316.061127 1364115.0 319.416626 3267.0 333.061401 3344.0 334.07074 24117.0 347.09201 87860.0 374.104279 4328.0 392.113586 2371353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109711 PEPMASS=414.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3, 2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C19H18FNO7/c1-25-6-7-26-19(24)15-14(11-4-2-3-5-12(11)20)17-16(28-18(15)21)13(23)8-10(9-22)27-17/h2-5,8,14,22H,6-7,9,21H2,1H3 INCHIAUX=WKANKAPDOZGYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109711 SCANS=7277 52.054699 2353.0 61.84396 2423.0 66.731651 2589.0 71.160599 2513.0 82.382584 2698.0 99.041458 4027.0 136.185806 2910.0 168.141403 2410.0 187.697495 3203.0 214.01828 2474.0 271.03772 33758.0 282.560028 2547.0 284.041718 3119.0 295.627075 2773.0 338.042969 386382.0 382.323669 3180.0 414.095398 1208266.0 432.106476 4640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109712 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3, 2-b]pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C19H18FNO7/c1-25-6-7-26-19(24)15-14(11-4-2-3-5-12(11)20)17-16(28-18(15)21)13(23)8-10(9-22)27-17/h2-5,8,14,22H,6-7,9,21H2,1H3 INCHIAUX=WKANKAPDOZGYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109712 SCANS=7278 62.20932 2335.0 65.994217 3979.0 65.998253 114951.0 68.052307 2191.0 69.511803 2382.0 77.300926 2388.0 85.755272 2230.0 88.518219 2218.0 96.024208 2378.0 124.733147 2419.0 136.215179 3296.0 141.019119 17318.0 142.050949 367503.0 260.954651 2813.0 301.723999 2800.0 321.904633 3129.0 390.098328 4919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109713 PEPMASS=418.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1 INCHI=InChI=1S/C22H19N5O4/c1-24-19-18(20(29)25(2)22(24)30)26-12-17(13-4-10-16(31-3)11-5-13)27(21(26)23-19)14-6-8-15(28)9-7-14/h4-12,28H,1-3H3 INCHIAUX=OXWWDAFCLOTROR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109713 SCANS=7279 107.623093 3929.0 121.064537 18902.0 146.06012 14772.0 147.945816 3965.0 159.055191 28695.0 160.074829 4469.0 173.070862 13549.0 177.065994 51900.0 187.08728 3841.0 207.92131 16911.0 214.097443 17694.0 226.086151 14846.0 238.085526 8713.0 239.094498 25063.0 240.105255 4961.0 242.092102 20709.0 249.08876 5210.0 265.09729 29678.0 277.084625 7986.0 280.107574 15927.0 292.107819 471718.0 299.114685 18506.0 299.178162 3577.0 304.107635 5821.0 305.121704 4424.0 306.122314 39421.0 310.093262 15579.0 318.111847 51062.0 318.860168 3756.0 324.109711 5577.0 333.134216 1657237.0 346.105591 313719.0 361.12912 2313839.0 387.135132 5108.0 403.126862 66045.0 415.946259 13327.0 417.153778 4150.0 418.150452 11357246.0 420.378632 10331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109714 PEPMASS=416.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1 INCHI=InChI=1S/C22H19N5O4/c1-24-19-18(20(29)25(2)22(24)30)26-12-17(13-4-10-16(31-3)11-5-13)27(21(26)23-19)14-6-8-15(28)9-7-14/h4-12,28H,1-3H3 INCHIAUX=OXWWDAFCLOTROR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109714 SCANS=7280 56.382278 2926.0 64.697853 2794.0 73.979362 2974.0 78.490509 2791.0 82.137642 2678.0 82.426308 2574.0 89.531097 2676.0 93.943008 2571.0 101.114487 2473.0 117.034508 17949.0 118.029808 195424.0 118.69416 3161.0 127.151672 3026.0 156.419327 2850.0 179.057571 18318.0 208.053192 6175.0 222.056671 6614.0 256.083008 10539.0 268.061096 10040.0 283.083771 114842.0 284.078674 268117.0 309.086151 5601.0 324.110077 6503.0 372.110596 15675.0 373.116638 5849.0 374.102112 14748.0 386.086426 4250.0 389.127655 4976.0 397.618927 2591.0 400.1026 25156.0 401.112793 153054.0 416.136414 1996956.0 438.943726 2649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109715 PEPMASS=462.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1 INCHI=InChI=1S/C22H19N5O4/c1-24-19-18(20(29)25(2)22(24)30)26-12-17(13-4-10-16(31-3)11-5-13)27(21(26)23-19)14-6-8-15(28)9-7-14/h4-12,28H,1-3H3 INCHIAUX=OXWWDAFCLOTROR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109715 SCANS=7281 72.827782 2326.0 90.50695 2621.0 93.28656 2355.0 104.318832 2971.0 115.086647 2456.0 118.029907 14652.0 134.545609 2492.0 162.242538 2675.0 283.083771 5454.0 284.079285 15577.0 306.399811 3229.0 401.115051 18242.0 416.136322 247379.0 462.157288 17735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109716 PEPMASS=835.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1 INCHI=InChI=1S/C22H19N5O4/c1-24-19-18(20(29)25(2)22(24)30)26-12-17(13-4-10-16(31-3)11-5-13)27(21(26)23-19)14-6-8-15(28)9-7-14/h4-12,28H,1-3H3 INCHIAUX=OXWWDAFCLOTROR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109716 SCANS=7282 59.808949 3616.0 72.159813 3561.0 121.065323 5178.0 128.285812 3870.0 133.280807 4140.0 135.786301 3855.0 155.970184 4131.0 156.61908 3615.0 226.08548 6385.0 292.106537 31977.0 299.111938 4895.0 310.092499 4934.0 333.134094 162942.0 346.106293 5268.0 361.129242 356210.0 401.522919 3793.0 403.127777 6056.0 418.150604 2584549.0 665.243835 4554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109717 PEPMASS=355.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-(methylethyl)-4H-pyrano[ 2,3-c]pyrazole-5-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)cc2c1OCO2 INCHI=InChI=1S/C18H18N4O4/c1-8(2)15-14-13(10(6-19)17(20)26-18(14)22-21-15)9-4-11(23-3)16-12(5-9)24-7-25-16/h4-5,8,13H,7,20H2,1-3H3,(H,21,22) INCHIAUX=NTCKKRUZZHJSGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109717 SCANS=7283 66.753967 3071.0 66.806137 2953.0 73.994377 3118.0 103.134857 3280.0 127.086197 36185.0 136.050217 5050.0 137.070786 79875.0 146.05925 4144.0 151.038498 13227.0 152.081543 4843.0 153.05455 5949.0 157.999451 4053.0 161.045349 35463.0 165.054504 6636.0 165.811234 3529.0 174.05426 3660.0 178.048584 6299.0 178.096771 39623.0 190.062439 3804.0 203.092438 364799.0 204.065643 4550.0 204.0952 5012.0 214.035126 24051.0 217.062088 3035.0 220.060211 25257.0 220.237244 3655.0 229.060394 348246.0 230.044708 6241.0 230.068375 5278.0 231.112015 5466.0 242.079926 30346.0 244.059525 3722.0 244.094894 4018.0 246.111801 5676.0 247.070709 288912.0 255.798004 3157.0 258.075928 4201.0 259.07663 4375.0 259.106232 35081.0 269.055389 14139.0 272.065765 5472.0 272.091949 66242.0 274.094666 7100.0 275.101593 5923.0 283.106628 27611.0 286.08136 73637.0 289.117615 2512045.0 290.126007 99518.0 296.065277 15135.0 300.098236 16136.0 308.066101 4617.0 308.103516 3341.0 308.898529 5376.0 313.102356 20566.0 315.120789 46756.0 323.090729 15530.0 324.122498 3368.0 325.126617 5838.0 328.128357 470889.0 331.913544 3670.0 338.112 73990.0 355.139282 4424597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109718 PEPMASS=377.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-(methylethyl)-4H-pyrano[ 2,3-c]pyrazole-5-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)cc2c1OCO2 INCHI=InChI=1S/C18H18N4O4/c1-8(2)15-14-13(10(6-19)17(20)26-18(14)22-21-15)9-4-11(23-3)16-12(5-9)24-7-25-16/h4-5,8,13H,7,20H2,1-3H3,(H,21,22) INCHIAUX=NTCKKRUZZHJSGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109718 SCANS=7284 52.82288 2366.0 66.757072 2353.0 74.489143 2135.0 82.415314 2161.0 92.398407 4217.0 94.495987 2467.0 98.158493 2342.0 117.860748 2426.0 136.243378 2998.0 144.437241 2613.0 158.002029 2657.0 161.876678 2442.0 377.121216 496928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109719 PEPMASS=379.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=STK063823 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1 INCHIAUX=XYPPDQHBNJURHU-SSLRCSEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109719 SCANS=7285 55.17807 3031.0 62.031158 2837.0 72.893539 2912.0 79.454659 3423.0 81.308006 3026.0 82.426308 3141.0 97.866966 3192.0 101.852989 3421.0 165.865997 3707.0 169.376968 3100.0 175.562378 3785.0 379.244751 7228205.0 381.16217 5416.0 381.214233 4054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109720 PEPMASS=339.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=STK063823 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1 INCHIAUX=XYPPDQHBNJURHU-SSLRCSEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109720 SCANS=7286 53.038929 3336.0 55.054531 24531.0 57.070518 2959.0 63.936329 2879.0 67.054604 31649.0 69.034027 15163.0 69.070084 30000.0 71.049477 12789.0 79.054527 34277.0 81.070099 114185.0 83.049362 1021816.0 83.085777 16139.0 85.065163 4571.0 85.643646 3216.0 88.358261 2890.0 91.054527 14069.0 92.410187 2856.0 93.069931 144074.0 93.076477 5815.0 95.049232 3943.0 95.085602 148821.0 95.162903 2581.0 97.06485 45555.0 97.101097 6900.0 99.080147 4382.0 101.059097 3612.0 105.069862 49518.0 107.085411 236660.0 109.065071 23673.0 109.101097 151049.0 111.080276 31392.0 111.087837 3068.0 113.095833 4212.0 115.075378 5335.0 117.069221 4722.0 119.085449 48675.0 119.339973 2960.0 121.064819 5746.0 121.101044 155766.0 123.080467 18648.0 123.116608 88265.0 125.096123 18511.0 127.075272 28683.0 129.090942 3475.0 131.085266 27731.0 133.063934 3890.0 133.101074 130492.0 135.080139 26168.0 135.116714 134243.0 136.257492 3519.0 137.057602 4553.0 137.095917 44853.0 137.132339 36924.0 139.11145 44920.0 141.090988 12484.0 143.085648 7304.0 145.086304 12007.0 145.101166 57566.0 147.116699 101003.0 149.096329 64875.0 149.132401 612846.0 151.11203 33197.0 151.14798 6997.0 153.090897 69201.0 153.128006 7280.0 155.106506 35275.0 157.10112 20744.0 159.11673 71794.0 161.095612 5426.0 161.132141 49843.0 163.11171 29242.0 163.148361 17723.0 165.127167 38342.0 167.106537 490649.0 169.12207 39758.0 171.116943 27513.0 173.132202 53531.0 175.111481 7597.0 175.147903 86737.0 177.127563 14282.0 177.163864 35180.0 179.142792 5162.0 181.121933 27262.0 183.118134 4889.0 183.136902 4194.0 185.116974 815262.0 185.843765 3371.0 187.147888 64322.0 189.127502 6434.0 189.163513 30701.0 191.142334 5095.0 193.122055 13739.0 193.158295 24714.0 197.132477 17486.0 199.147995 38937.0 201.03743 2943.0 201.163376 37473.0 203.143112 14194.0 203.179092 21502.0 205.158264 60036.0 207.138443 11827.0 207.173981 34836.0 209.077484 5262.0 211.148193 15579.0 213.163727 16256.0 215.142715 6226.0 215.179367 26883.0 217.158585 6071.0 219.175766 3885.0 221.154266 12337.0 221.189545 15606.0 223.168304 20558.0 225.163239 19646.0 227.179413 44383.0 229.158585 6979.0 229.195358 19181.0 233.154846 3394.0 233.189896 31624.0 239.179901 12607.0 241.194504 34460.0 243.174118 14403.0 245.189255 73315.0 251.200378 14278.0 255.210175 51421.0 257.189301 4954.0 257.225861 4329.0 258.998535 4033.0 259.204773 6665.0 261.185394 3649.0 263.200073 65161.0 267.210297 58232.0 273.220856 187319.0 281.210419 148266.0 285.220886 187349.0 291.231171 225177.0 303.231079 218399.0 303.27066 5856.0 309.24176 578082.0 321.241821 209429.0 321.274902 5253.0 339.252167 481088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109721 PEPMASS=401.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=STK063823 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1 INCHIAUX=XYPPDQHBNJURHU-SSLRCSEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109721 SCANS=7287 72.810028 2180.0 73.981682 2509.0 77.203651 2286.0 82.429192 2649.0 83.390717 2196.0 152.262024 2385.0 337.404846 2576.0 401.254761 34272.0 407.307251 2575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109722 PEPMASS=357.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=STK063823 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1 INCHIAUX=XYPPDQHBNJURHU-SSLRCSEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109722 SCANS=7288 67.05471 4303.0 69.070213 5034.0 70.569672 2561.0 73.974937 2740.0 81.070213 23734.0 82.423401 3470.0 83.049263 31110.0 93.070084 16532.0 95.085609 30651.0 97.064636 24796.0 97.101067 3101.0 105.070168 12669.0 107.085403 28254.0 108.215042 2657.0 109.101097 21346.0 111.080704 10997.0 115.075859 2461.0 118.693848 2896.0 119.08532 17259.0 121.101067 23636.0 123.116783 13069.0 124.047989 3245.0 125.096313 3231.0 131.08548 10738.0 133.101227 18833.0 135.116821 12059.0 137.096237 5470.0 141.09108 3214.0 143.085938 3715.0 145.100723 27879.0 147.117004 21916.0 149.095779 3783.0 149.132233 36614.0 151.112442 5592.0 157.101151 9826.0 158.472397 2745.0 159.116531 28223.0 161.132797 12614.0 163.11113 4444.0 163.14769 4811.0 167.106522 15541.0 168.038254 3359.0 171.116531 18201.0 173.132721 17564.0 175.147964 32827.0 177.12735 4475.0 177.164185 11139.0 183.116821 5516.0 185.117188 33421.0 185.13324 15773.0 187.148331 14771.0 189.127975 3478.0 189.146118 2901.0 189.163834 15744.0 191.142441 4848.0 196.730194 2610.0 197.132324 4536.0 199.147675 25774.0 201.126465 2780.0 201.163422 12385.0 203.143585 4963.0 205.158432 21629.0 207.138901 3611.0 207.173706 27841.0 210.122498 9584.0 210.597198 4097.0 213.163055 11697.0 215.143005 4855.0 215.179825 4437.0 221.153564 2720.0 223.169083 15292.0 225.163727 11525.0 227.179199 22452.0 229.159698 4630.0 229.194702 13246.0 233.153229 5616.0 241.195541 16366.0 245.189651 46034.0 255.210144 45394.0 257.194153 2912.0 257.225922 5010.0 259.205109 3692.0 263.200226 5866.0 267.209717 23445.0 273.220612 128537.0 275.236908 4862.0 281.210449 3128.0 284.194275 4738.0 285.220581 112998.0 291.231476 49976.0 303.231384 157094.0 303.271332 5605.0 309.241547 56586.0 321.241608 125654.0 339.252075 66114.0 357.209656 29562.0 357.26358 23854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109723 PEPMASS=391.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=STK063823 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1 INCHIAUX=XYPPDQHBNJURHU-SSLRCSEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109723 SCANS=7289 50.270241 2007.0 53.39352 2073.0 59.291142 2309.0 88.767273 2208.0 107.741753 2653.0 115.866837 2134.0 136.250107 2532.0 161.182983 2608.0 209.27655 2555.0 209.296219 5349.0 254.907913 2541.0 266.508545 3148.0 344.877228 3908.0 391.226227 19901.0 414.434387 2562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109724 PEPMASS=304.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-iodo-1,3-dimethyl-1,3-dihydropurine-2,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc(I)[nH]c2n(C)c1=O INCHI=InChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) INCHIAUX=LQDFDEBMWZCIKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109724 SCANS=7290 55.61417 3051.0 66.00544 4636.0 66.009377 115937.0 82.416893 3286.0 83.024727 14541.0 94.004707 3280.0 121.028313 3940.0 126.904701 55069.0 146.961151 34998.0 158.005386 3666.0 166.049332 6474.0 174.95607 101498.0 185.429306 2830.0 194.043549 21316.0 209.512939 2736.0 210.038437 3627.0 219.937317 3240.0 245.261215 2954.0 247.932739 145621.0 262.572693 3050.0 265.94281 19286.0 289.930603 319066.0 303.564636 4584.0 304.954041 4795574.0 329.205963 3442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109725 PEPMASS=306.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-iodo-1,3-dimethyl-1,3-dihydropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc(I)[nH]c2n(C)c1=O INCHI=InChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) INCHIAUX=LQDFDEBMWZCIKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109725 SCANS=7291 53.795132 2585.0 56.413231 2537.0 67.02961 3577.0 69.045059 44541.0 72.728783 2579.0 92.37188 3151.0 95.047684 26734.0 104.296494 2688.0 122.034737 58235.0 123.042389 35056.0 141.052917 19853.0 142.823212 2757.0 151.061569 3598.0 166.401566 2846.0 176.135849 2732.0 180.063797 47673.0 194.940704 3674.0 195.051712 5114.0 205.142929 3232.0 220.920197 3556.0 221.951935 176442.0 249.946594 981086.0 262.977661 4391.0 267.956726 60781.0 306.967773 4032161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109726 PEPMASS=328.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-iodo-1,3-dimethyl-1,3-dihydropurine-2,6-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc(I)[nH]c2n(C)c1=O INCHI=InChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) INCHIAUX=LQDFDEBMWZCIKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109726 SCANS=7292 50.171329 2329.0 60.53772 2657.0 69.628311 2322.0 69.643791 2354.0 72.536667 2573.0 72.714043 2347.0 83.017151 2638.0 85.239922 2362.0 90.719772 2507.0 98.984016 38730.0 106.025002 2868.0 170.884064 2860.0 174.991776 12947.0 176.989258 4874.0 196.038605 2596.0 222.983749 2719.0 258.535156 2571.0 264.870361 18989.0 282.882935 5036.0 311.670227 2686.0 328.950012 1890378.0 346.95929 13874.0 348.895355 2596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109727 PEPMASS=422.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-2-[(tert-butoxy)carbonylamino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]prop anoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O INCHI=InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1 INCHIAUX=KPGVUOQMOHGHEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109727 SCANS=7293 57.070332 4613.0 69.045197 23825.0 70.321899 2733.0 82.028343 2993.0 82.052483 5531.0 83.060364 25164.0 90.558113 3375.0 93.044884 28826.0 103.028801 5366.0 107.448288 3369.0 109.039429 7144.0 116.44001 2798.0 138.437943 3180.0 162.042374 3986.0 165.028915 6087.0 166.037537 6770.0 178.024857 26226.0 180.040314 11820.0 184.086502 5059.0 200.724518 2859.0 203.069626 33249.0 205.036301 6454.0 215.054321 5263.0 217.047394 4045.0 217.071075 3593.0 219.063263 4152.0 221.066513 6987.0 229.07164 13351.0 230.079041 14842.0 242.069016 4485.0 243.075546 6984.0 245.923111 3064.0 249.061264 41491.0 260.030121 4981.0 260.078156 3784.0 261.060944 37321.0 262.068787 43474.0 263.46344 4307.0 276.072144 2287674.0 277.055328 33133.0 297.653137 2918.0 305.050873 18544.0 306.114716 3074.0 317.038483 3287.0 322.077454 2371908.0 338.070923 18489.0 366.0672 2120874.0 422.12973 102570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109728 PEPMASS=420.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-2-[(tert-butoxy)carbonylamino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]prop anoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O INCHI=InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1 INCHIAUX=KPGVUOQMOHGHEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109728 SCANS=7294 57.85487 2534.0 64.202972 2805.0 65.01429 4542.0 66.757111 3312.0 67.029633 4111.0 68.013741 3499.0 81.391022 3212.0 95.018303 5367.0 95.024963 144146.0 103.546066 2725.0 123.019974 12360.0 132.032791 5993.0 133.028305 6633.0 134.036057 28331.0 135.020477 3574.0 136.028076 3274.0 136.239044 3454.0 137.035568 37039.0 138.019073 3553.0 146.034958 2944.0 147.019928 16579.0 148.02803 4258.0 154.939301 3103.0 161.036316 10421.0 162.031067 101615.0 162.045395 5943.0 163.015747 22977.0 167.009796 18593.0 170.03598 5281.0 171.043991 64167.0 176.033722 26965.0 176.048248 2891.0 177.018066 24831.0 177.042511 29888.0 178.025925 30520.0 182.020782 18562.0 183.043655 4122.0 185.431976 3022.0 186.031021 14853.0 187.026215 59246.0 188.046677 11804.0 189.042633 20295.0 189.169601 3035.0 191.057388 15003.0 192.04129 5439.0 201.041901 588895.0 202.049667 38272.0 203.023148 4516.0 203.057632 39547.0 204.040512 5752.0 212.04631 19833.0 213.041962 11174.0 214.025375 4974.0 216.041367 5544.0 217.050003 41054.0 219.053299 3017.0 228.041382 116274.0 229.036728 64800.0 230.045166 6332.0 230.068787 25458.0 231.052246 39417.0 232.03653 38398.0 238.847702 3024.0 241.035477 20010.0 242.045151 11056.0 244.05986 6774.0 245.067947 6285.0 247.048172 40504.0 249.039322 4704.0 253.036423 17086.0 254.044388 27722.0 255.053207 17109.0 256.047913 147783.0 257.031494 30229.0 258.063263 12280.0 259.04715 5297.0 270.039246 5004.0 271.047791 80733.0 272.055725 4060.0 284.042603 24080.0 302.050293 4669.0 303.036987 253660.0 330.121033 36277.0 331.106354 3872.0 346.042999 1946568.0 358.11557 77599.0 359.122223 33444.0 374.111328 2968.0 376.128021 3594.0 420.116211 95030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109729 PEPMASS=444.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-2-[(tert-butoxy)carbonylamino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]prop anoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O INCHI=InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1 INCHIAUX=KPGVUOQMOHGHEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109729 SCANS=7295 58.80249 3181.0 63.178799 2343.0 96.005234 3874.0 97.473793 2734.0 128.897827 2311.0 181.022232 3706.0 218.063721 2886.0 220.654541 3152.0 271.043213 4662.0 299.03891 18331.0 303.45874 2785.0 337.014984 3277.0 344.059479 1322443.0 444.111664 579678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109730 PEPMASS=841.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-2-[(tert-butoxy)carbonylamino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]prop anoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O INCHI=InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1 INCHIAUX=KPGVUOQMOHGHEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109730 SCANS=7296 58.489792 3636.0 61.54789 3299.0 71.886337 3814.0 81.071426 3371.0 81.353363 3803.0 92.39624 5217.0 95.024963 44160.0 100.019478 3530.0 110.884117 3717.0 162.031021 25947.0 171.043076 8244.0 177.017578 8127.0 177.042206 14814.0 178.025574 5643.0 187.026123 8257.0 189.042267 8763.0 191.05719 4358.0 191.754425 3833.0 201.041809 207791.0 202.05014 8417.0 203.056992 7444.0 209.262589 5944.0 209.281052 6002.0 216.038849 3864.0 217.050201 8032.0 228.040695 25963.0 229.036316 21251.0 231.050827 6058.0 232.036072 8506.0 233.185974 4337.0 247.046921 4817.0 254.044022 4686.0 256.047729 34029.0 271.048462 15922.0 284.041962 5972.0 303.037598 50250.0 303.248322 4138.0 330.118927 17008.0 346.042847 784116.0 358.11557 31910.0 376.125671 7303.0 405.935455 4244.0 420.11615 592763.0 759.84375 4585.0 841.24054 100528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109731 PEPMASS=490.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-1-(phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihy dropyridine-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CN(C(C)c2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C26H29NO7/c1-16(17-10-8-7-9-11-17)27-14-19(25(28)33-5)23(20(15-27)26(29)34-6)18-12-21(30-2)24(32-4)22(13-18)31-3/h7-16,23H,1-6H3 INCHIAUX=KQACJIAQZHAEKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109731 SCANS=7297 54.459949 22609.0 110.756729 3718.0 136.216568 5156.0 188.739624 4180.0 191.032333 6293.0 244.557678 4314.0 355.064941 9129.0 370.091187 8471.0 400.117126 4187.0 416.148529 7751.0 460.130096 7100.0 475.157867 90992.0 487.388397 24561.0 490.182587 19139482.0 493.004364 25103.0 493.078186 5154.0 508.193146 360990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109732 PEPMASS=476.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-2-oxoethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C24H20ClNO6/c1-30-21-12-9-16(13-22(21)31-2)23(28)26-19-6-4-3-5-18(19)24(29)32-14-20(27)15-7-10-17(25)11-8-15/h3-13H,14H2,1-2H3,(H,26,28) INCHIAUX=SXCRSDANTZQZSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109732 SCANS=7298 67.522003 3136.0 81.771858 2954.0 82.391403 4068.0 109.884987 3276.0 110.693321 3208.0 115.461433 3084.0 145.890823 3796.0 193.001709 10900.0 217.021057 2933.0 251.140076 2855.0 284.090332 6875.0 306.073669 6782.0 316.03421 3671.0 336.383667 3320.0 476.086609 4927689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109733 PEPMASS=454.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-2-oxoethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C24H20ClNO6/c1-30-21-12-9-16(13-22(21)31-2)23(28)26-19-6-4-3-5-18(19)24(29)32-14-20(27)15-7-10-17(25)11-8-15/h3-13H,14H2,1-2H3,(H,26,28) INCHIAUX=SXCRSDANTZQZSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109733 SCANS=7299 53.03896 7646.0 66.0467 4971.0 66.782089 2908.0 67.054253 3113.0 77.038948 3807.0 79.018066 4419.0 79.05455 36650.0 81.070137 4416.0 93.334183 3498.0 94.041389 15876.0 98.036102 5460.0 109.028297 19909.0 109.064621 23138.0 111.007584 5454.0 121.029213 3993.0 122.036324 27334.0 126.031052 27758.0 135.553299 3392.0 137.058624 4004.0 141.054123 3628.0 146.023575 59918.0 155.070007 29384.0 165.05455 7171189.0 177.51741 3285.0 283.04599 3570.0 284.091248 612089.0 308.803833 3409.0 454.104614 82893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109734 PEPMASS=452.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-2-oxoethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C24H20ClNO6/c1-30-21-12-9-16(13-22(21)31-2)23(28)26-19-6-4-3-5-18(19)24(29)32-14-20(27)15-7-10-17(25)11-8-15/h3-13H,14H2,1-2H3,(H,26,28) INCHIAUX=SXCRSDANTZQZSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109734 SCANS=7300 67.274773 2601.0 73.953331 2810.0 82.795219 2643.0 84.205177 2267.0 84.211937 2417.0 91.696739 2800.0 92.049927 4217.0 104.285606 3106.0 112.098862 2453.0 123.044907 3436.0 136.040329 25706.0 154.990295 25257.0 169.005875 34467.0 173.471222 2573.0 181.05043 53253.0 183.194138 2368.0 226.042953 16890.0 254.081329 3549.0 270.032166 66339.0 273.866577 2883.0 316.081177 26545.0 338.063385 12396.0 358.071136 12854.0 377.045563 3911.0 378.054321 65361.0 384.069366 4597.0 390.090393 10552.0 392.069824 50618.0 393.076996 29868.0 408.100922 118524.0 452.091064 630854.0 882.075989 2614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109735 PEPMASS=488.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-2-oxoethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C24H20ClNO6/c1-30-21-12-9-16(13-22(21)31-2)23(28)26-19-6-4-3-5-18(19)24(29)32-14-20(27)15-7-10-17(25)11-8-15/h3-13H,14H2,1-2H3,(H,26,28) INCHIAUX=SXCRSDANTZQZSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109735 SCANS=7301 62.23246 2230.0 66.744659 3026.0 78.507507 2237.0 92.048714 2745.0 103.526993 2489.0 136.220215 3191.0 169.006561 5609.0 244.21283 2291.0 256.098053 3388.0 287.91748 2768.0 300.088013 34822.0 392.065094 2719.0 420.030823 14708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109736 PEPMASS=382.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(2E)-3-(3,4,5-trimethoxyphenyl)-1,2-diazabut-2-enylidene]-4-oxo-1,3-thia zolidin-5-yl}acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=NN=C2N=C(O)C(CC(=O)O)S2)cc(OC)c1OC INCHI=InChI=1S/C16H19N3O6S/c1-8(9-5-10(23-2)14(25-4)11(6-9)24-3)18-19-16-17-15(22)12(26-16)7-13(20)21/h5-6,12H,7H2,1-4H3,(H,20,21)(H,17,19,22)/b18-8+ INCHIAUX=DKFSJRHWNMDTRU-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109736 SCANS=7302 53.039089 29466.0 55.054661 6268.0 55.17334 5028.0 57.03389 5589.0 58.99543 46176.0 64.949348 5281.0 65.038963 39689.0 66.046204 7596.0 67.018127 5965.0 67.054604 11288.0 67.734169 4870.0 68.997368 5680.0 69.033798 26801.0 71.049294 6094.0 74.006233 58074.0 74.990219 11726.0 75.001701 6020.0 75.044357 43260.0 77.039047 8939.0 78.046783 6009.0 79.054459 371972.0 81.033623 96034.0 81.070068 214228.0 82.041237 8148.0 83.049507 36990.0 85.028816 10286.0 86.989952 7661.0 91.054153 24213.0 93.032944 7529.0 94.041527 40610.0 95.049393 41100.0 96.01992 5121.0 96.057007 105027.0 96.910301 5492.0 97.028397 7508.0 97.064873 8027.0 98.023582 22235.0 98.035698 7214.0 99.043983 8899.0 100.021347 6094.0 101.016808 53162.0 102.000671 210968.0 102.98484 95074.0 102.996002 12846.0 104.31041 5269.0 106.04142 5877.0 107.04879 28461.0 108.056732 60867.0 109.028419 27524.0 109.056183 10554.0 109.064697 315864.0 111.044197 6918.0 111.080353 91789.0 111.221573 5157.0 113.023117 105459.0 113.059402 60987.0 116.027779 44218.0 121.027924 12494.0 121.064827 6139.0 122.03595 205577.0 123.043823 10825.0 124.051682 366237.0 125.02346 9153.0 125.059563 21915.0 126.995827 21927.0 127.039009 10357.0 128.046585 203803.0 129.011551 13401.0 130.980743 5564.0 134.096069 7370.0 135.043518 9047.0 136.250183 6948.0 137.023361 32727.0 137.059616 10432.0 139.07518 838521.0 141.017899 205248.0 142.04364 6851.0 143.06958 54668.0 145.006409 333161.0 148.075653 25812.0 149.058929 5850.0 151.026764 5357.0 151.038818 47128.0 152.046616 1010781.0 153.054382 6652.0 154.991043 5978.0 155.034012 10344.0 156.041534 377031.0 157.006851 58151.0 162.054718 33734.0 162.090698 36798.0 164.070175 45856.0 165.055878 6155.0 167.070038 54000.0 168.021851 82631.0 170.057663 20029.0 171.064896 10310.0 173.001144 9240.0 175.016235 36559.0 175.0634 19399.0 176.070221 38487.0 178.049057 35895.0 178.086212 113487.0 180.06424 10030.0 180.102249 9337.0 181.085648 174537.0 182.318222 6532.0 184.036118 32603.0 185.080185 101598.0 185.122879 6035.0 193.072647 55619.0 193.086487 52875.0 194.08078 224813.0 195.086319 38368.0 196.016907 8136.0 208.096542 5873034.0 209.104721 276089.0 209.407654 8135.0 209.428375 11195.0 210.110931 41754.0 214.027695 766547.0 223.108612 10189.0 235.070908 11766.0 250.11824 113027.0 252.068054 8234.0 265.061249 6758.0 267.079468 21868.0 282.091278 9922.0 283.934448 6303.0 289.104462 21569.0 295.071075 6424.0 303.197144 17975.0 319.080597 6894.0 322.085968 39358.0 336.099609 64752.0 340.012756 6430.0 348.066528 5740.0 364.094971 315159.0 365.07962 7444.0 367.083191 9320.0 382.105835 17889524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109737 PEPMASS=380.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-[(2E)-3-(3,4,5-trimethoxyphenyl)-1,2-diazabut-2-enylidene]-4-oxo-1,3-thia zolidin-5-yl}acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=NN=C2N=C(O)C(CC(=O)O)S2)cc(OC)c1OC INCHI=InChI=1S/C16H19N3O6S/c1-8(9-5-10(23-2)14(25-4)11(6-9)24-3)18-19-16-17-15(22)12(26-16)7-13(20)21/h5-6,12H,7H2,1-4H3,(H,20,21)(H,17,19,22)/b18-8+ INCHIAUX=DKFSJRHWNMDTRU-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109737 SCANS=7303 57.97541 16715.0 63.15591 2376.0 70.029617 70710.0 78.65107 2046.0 84.795174 2275.0 92.403618 2514.0 114.019058 3583.0 128.267792 2617.0 130.981277 2730.0 174.955261 8246.0 235.018463 12099.0 243.949844 4192.0 248.104584 21954.0 250.041458 24767.0 262.096497 3312.0 265.065491 58399.0 272.067139 4629.0 277.11972 4915.0 282.092316 30059.0 287.091309 3593.0 288.097809 9040.0 302.115509 22915.0 336.060913 4124.0 336.102692 91563.0 380.09201 215367.0 525.193359 2463.0 627.886108 3069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109738 PEPMASS=404.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(2E)-3-(3,4,5-trimethoxyphenyl)-1,2-diazabut-2-enylidene]-4-oxo-1,3-thia zolidin-5-yl}acetic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=NN=C2N=C(O)C(CC(=O)O)S2)cc(OC)c1OC INCHI=InChI=1S/C16H19N3O6S/c1-8(9-5-10(23-2)14(25-4)11(6-9)24-3)18-19-16-17-15(22)12(26-16)7-13(20)21/h5-6,12H,7H2,1-4H3,(H,20,21)(H,17,19,22)/b18-8+ INCHIAUX=DKFSJRHWNMDTRU-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109738 SCANS=7304 64.28933 2786.0 77.567574 2449.0 82.423264 2443.0 108.57309 2158.0 195.990753 15959.0 208.096344 13718.0 209.474335 2501.0 210.111877 15684.0 232.094284 5456.0 289.060608 4151.0 300.736115 2398.0 306.08786 73582.0 356.561829 2616.0 404.087891 496764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109739 PEPMASS=262.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(2,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C10H9Cl2NO3/c1-16-9(14)5-13-10(15)7-3-2-6(11)4-8(7)12/h2-4H,5H2,1H3,(H,13,15) INCHIAUX=NJNFJGGLRAIOEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109739 SCANS=7305 60.536541 3208.0 73.954903 3592.0 80.391739 2898.0 84.983994 13245.0 90.976257 3899.0 92.37809 3620.0 102.042313 2662.0 104.28495 3745.0 105.630508 3041.0 108.984261 13558.0 144.519592 3080.0 144.960922 7438.0 172.955429 8162021.0 173.546188 5110.0 185.986725 5103.0 190.966095 63027.0 201.981796 602137.0 215.998184 27611.0 219.992691 18956.0 229.976639 1006321.0 243.991837 93901.0 262.002869 407567.0 262.028137 7506.0 262.036163 7398.0 262.180298 3577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109740 PEPMASS=283.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(2,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C10H9Cl2NO3/c1-16-9(14)5-13-10(15)7-3-2-6(11)4-8(7)12/h2-4H,5H2,1H3,(H,13,15) INCHIAUX=NJNFJGGLRAIOEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109740 SCANS=7306 54.775291 2457.0 59.809238 1995.0 62.07708 2193.0 71.746681 2436.0 81.423447 2389.0 85.39566 2471.0 261.592346 2287.0 283.984741 195418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109741 PEPMASS=487.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-2-{3-methyl-2-[(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7. 3.0.0<2,6>]dodec-7-yl)carbonylamino]butanoylamino}pentanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(N=C(O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O INCHI=InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29) INCHIAUX=ZZHGKGQIPZGFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109741 SCANS=7307 55.054741 24870.0 59.049702 35131.0 69.033989 31292.0 69.07003 4891.0 70.065521 17264.0 71.009163 6210.0 71.013237 113241.0 71.049393 3657.0 71.953163 3504.0 72.081253 592388.0 73.065208 4413.0 74.023918 3968.0 74.096268 3872.0 74.431793 3492.0 82.065208 23800.0 83.049492 36168.0 84.044678 23135.0 85.028923 29409.0 86.096817 103341.0 87.044533 4516.0 95.013168 5227.0 95.049187 8217.0 95.085793 33917.0 97.028618 277253.0 97.06485 18438.0 98.023659 4431.0 98.059914 41413.0 99.043938 5486.0 100.051697 20262.0 104.289589 3823.0 109.06488 9312.0 110.060066 6390.0 111.044151 28351.0 111.080101 7520.0 112.039551 40969.0 112.075607 17534.0 112.111954 23240.0 113.023003 27824.0 113.060043 26311.0 115.039124 43350.0 121.028526 6157.0 121.064537 4124.0 123.007584 4779.0 123.043983 44494.0 123.080452 25602.0 124.076202 6512.0 125.05983 36890.0 127.076019 5053.0 128.070648 76033.0 130.052841 4514.0 130.085724 19778.0 132.101852 58397.0 135.044312 31016.0 137.059906 34161.0 138.054916 35108.0 138.091248 15075.0 140.034317 273048.0 140.070709 13561.0 141.018112 5623.0 142.086243 19483.0 143.081635 8410.0 151.075638 67262.0 152.070251 17531.0 153.054642 77456.0 154.085571 4822.0 155.070465 12438.0 156.101929 3798.0 157.979828 5362.0 163.038803 54126.0 165.054062 6369.0 166.08638 84502.0 169.085678 33988.0 170.081757 7684.0 171.06546 78590.0 176.070938 4835.0 177.090836 5467.0 180.065598 47627.0 181.050018 58228.0 181.067505 5774.0 182.080887 13685.0 184.096222 39648.0 189.091415 4783.0 192.101578 6641.0 194.081268 282245.0 198.075851 6976.0 199.060303 33101.0 199.077316 3621.0 202.087128 5369.0 203.107452 5786.0 206.118393 30526.0 210.112457 23308.0 211.144653 28244.0 212.091812 1342813.0 217.086121 8149.0 224.128342 14522.0 228.122726 8876.0 229.107971 6632.0 230.103104 7323.0 234.112625 91495.0 241.515167 4141.0 242.138611 14816.0 252.123062 705731.0 253.119812 5347.0 257.150909 6237.0 268.155396 4968.0 270.133575 2108105.0 292.152435 5777.0 297.697906 3903.0 307.16391 5247.0 310.164764 61321.0 321.040009 5571.0 322.962372 5211.0 328.175385 2811231.0 353.170441 18784.0 356.170288 5876206.0 371.180664 5049.0 429.221954 7311.0 469.255371 36515.0 487.103882 79479.0 487.264954 499231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109742 PEPMASS=485.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-2-{3-methyl-2-[(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7. 3.0.0<2,6>]dodec-7-yl)carbonylamino]butanoylamino}pentanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(N=C(O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O INCHI=InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29) INCHIAUX=ZZHGKGQIPZGFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109742 SCANS=7308 68.000519 2662.0 77.17453 2434.0 85.029579 4418.0 85.136841 2739.0 86.024933 4108.0 91.630112 2589.0 92.388687 3201.0 104.300423 3279.0 113.0242 5122.0 130.08754 146071.0 139.004593 2943.0 139.458282 2550.0 141.067047 2588.0 168.067169 17512.0 168.090851 6304.0 176.072296 5210.0 210.116226 5827.0 211.145905 46929.0 211.181793 14399.0 220.061539 28137.0 229.156143 4374.0 255.172318 25359.0 265.156128 12742.0 283.166199 5802.0 296.113647 9875.0 299.161377 54448.0 309.146515 5696.0 309.30365 2782.0 369.165344 2875.0 427.208435 263913.0 463.92688 2602.0 485.25061 878095.0 605.766296 3365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109743 PEPMASS=509.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-2-{3-methyl-2-[(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7. 3.0.0<2,6>]dodec-7-yl)carbonylamino]butanoylamino}pentanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(N=C(O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O INCHI=InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29) INCHIAUX=ZZHGKGQIPZGFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109743 SCANS=7309 66.746429 3266.0 72.044983 2854.0 100.798462 3116.0 104.292702 4249.0 121.239967 3165.0 136.219833 3663.0 181.011536 3820.0 239.05278 26023.0 270.131958 8204.0 297.094452 806724.0 338.120148 38936.0 350.157074 180877.0 378.155487 24504.0 395.179657 15820.0 396.162964 848044.0 435.21106 7633.0 451.201752 4328.0 463.241638 6283.0 506.285919 4668.0 509.247375 6125344.0 512.230408 3916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109744 PEPMASS=971.508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-2-{3-methyl-2-[(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7. 3.0.0<2,6>]dodec-7-yl)carbonylamino]butanoylamino}pentanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(N=C(O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O INCHI=InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29) INCHIAUX=ZZHGKGQIPZGFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109744 SCANS=7310 85.029617 19537.0 86.02459 19014.0 87.009033 5940.0 95.013962 6283.0 98.024696 5586.0 101.620934 5072.0 113.02478 8292.0 114.019798 6140.0 116.071533 4444.0 124.077362 5836.0 126.055946 24246.0 130.08725 578667.0 139.003845 9564.0 140.071899 5086.0 141.06691 28485.0 168.066788 73278.0 168.090775 29709.0 176.071686 40163.0 183.151001 5455.0 195.149979 6125.0 196.061295 8995.0 211.145142 165695.0 211.180557 46552.0 220.061554 129634.0 229.156067 10677.0 237.161514 22374.0 238.072327 7860.0 239.140915 18703.0 255.136154 36324.0 255.172134 67971.0 263.139191 8457.0 265.15448 39084.0 278.10733 7087.0 283.166107 31779.0 296.114197 27168.0 299.161163 238527.0 309.145264 32789.0 369.168213 8580.0 378.617615 5308.0 427.208679 819313.0 478.745422 6414.0 485.250977 4756007.0 486.255798 6410.0 971.508301 74888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109745 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=KLFHAKGAIOXEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109745 SCANS=7311 59.992249 3198.0 60.530281 2963.0 73.944717 2663.0 96.593277 2760.0 104.27359 3180.0 134.096634 22055.0 137.045242 3626.0 140.321854 3014.0 145.088501 22023.0 153.044312 2806.0 160.076416 3675.0 162.090286 5387.0 175.060318 6793.0 181.01767 88868.0 195.033447 112679.0 209.012329 26150.0 209.048996 554363.0 237.043823 3655394.0 249.858749 2670.0 250.075974 3905.0 340.12204 21850.0 358.13266 293307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109746 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=KLFHAKGAIOXEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109746 SCANS=7312 50.472198 2571.0 50.806931 2739.0 65.998413 3263.0 68.885773 2634.0 82.404663 2880.0 93.045532 11450.0 104.293533 2982.0 135.031158 103177.0 158.060944 134808.0 161.774643 2765.0 163.062424 761866.0 166.044296 20320.0 179.002762 35360.0 179.05777 11545.0 181.988708 2706.0 185.408524 3203.0 192.048828 55428.0 194.026459 746616.0 195.034302 226354.0 207.033768 28479.0 209.050064 138592.0 209.808701 6257.0 235.029144 111876.0 254.104935 10582.0 282.135803 77042.0 313.11499 5534.0 356.118683 1581752.0 368.305969 3222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109747 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=KLFHAKGAIOXEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109747 SCANS=7313 51.691811 2832.0 53.04258 2999.0 58.034069 2805.0 61.203609 3285.0 73.949753 3681.0 74.920723 3426.0 84.349472 2735.0 104.353989 2804.0 145.787399 3492.0 173.030716 3459.0 184.072418 4052.0 187.05925 26240.0 193.933945 3201.0 198.905823 3297.0 209.049301 4636.0 212.043915 4931.0 217.999832 6934.0 218.023239 148270.0 218.047043 7020.0 219.030655 4487.0 227.054184 6419.0 231.031281 13126.0 237.044556 31370.0 239.040604 4159.0 254.335693 3660.0 259.025391 109008.0 328.307404 3601.0 380.114685 6105033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109748 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=KLFHAKGAIOXEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109748 SCANS=7314 56.028839 2606.0 56.73885 2868.0 72.275162 2656.0 75.240334 2656.0 82.009949 2912.0 116.677963 3140.0 158.06134 3676.0 163.062988 25028.0 194.026627 18664.0 195.033981 4317.0 356.118744 154078.0 646.726013 3189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109749 PEPMASS=245.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109749 SCANS=7315 55.661209 5209.0 58.02943 315219.0 61.587059 4228.0 62.468781 4041.0 65.189629 4985.0 70.02961 535799.0 72.008827 63742.0 72.045319 60268.0 74.024567 1977614.0 84.045486 5850.0 86.024773 5784.0 92.394073 4946.0 98.024818 384820.0 114.019691 28734.0 116.035423 1156335.0 116.050133 511108.0 130.066238 69009.0 142.066391 88586.0 158.004562 4495.0 159.092743 115693.0 160.025391 10212.0 161.04895 7777.0 176.959641 8306.0 183.092453 57238.0 186.056091 58418.0 201.103394 331907.0 203.082703 3530017.0 244.087723 6131.0 245.093109 5061736.0 262.891357 5643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109750 PEPMASS=247.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109750 SCANS=7316 61.388371 88030.0 63.483398 85335.0 63.76762 69667.0 73.95771 92842.0 88.039833 286512.0 92.385742 99393.0 102.303383 112835.0 118.065407 401831.0 130.0504 272474.0 130.065186 5811644.0 132.08107 1060253.0 144.080368 584765.0 146.059891 2799564.0 156.081131 86851.0 158.083603 101878.0 159.091599 13371124.0 160.075348 455318.0 169.075745 338747.0 170.059967 1367478.0 174.091415 109743.0 174.773422 81934.0 183.091537 346313.0 184.075226 421863.0 187.086487 3024408.0 188.07048 17973960.0 201.102142 18839818.0 205.097 6583046.0 210.691742 146137.0 211.087524 650108.0 229.096863 2682858.0 230.078506 229560.0 242.285095 100679.0 247.107605 1742452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109751 PEPMASS=269.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109751 SCANS=7317 68.569702 27745.0 158.782074 23110.0 181.073685 136140.0 217.337448 30390.0 227.077637 36334.0 269.089264 8558180.0 273.742767 22604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109752 PEPMASS=491.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109752 SCANS=7318 51.79398 3719.0 53.699848 3203.0 58.02935 16879.0 66.759178 4142.0 70.02935 47667.0 73.972687 3597.0 74.024437 160296.0 87.972557 3816.0 98.024612 20838.0 104.311417 3863.0 116.035408 82046.0 116.049896 25453.0 118.684883 4202.0 142.066116 3616.0 153.350769 3210.0 159.091827 4731.0 193.983841 3465.0 201.103622 30221.0 203.082794 253697.0 245.093246 1749307.0 286.442657 3663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109753 PEPMASS=472.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-10-phenyl-2,3,4,5,6,7,9,10-o ctahydroacridine-1,8-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O INCHI=InChI=1S/C30H33NO4/c1-29(2)14-20-27(23(33)16-29)26(18-11-12-22(32)25(13-18)35-5)28-21(15-30(3,4)17-24(28)34)31(20)19-9-7-6-8-10-19/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=FXMSWDFGLPNXHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109753 SCANS=7319 66.743736 4278.0 67.3311 3039.0 71.716469 2951.0 99.128326 3482.0 157.978027 3825.0 186.16597 3446.0 188.406067 3937.0 199.673874 3484.0 211.161301 3543.0 251.941895 3811.0 264.137299 11232.0 292.133667 35416.0 318.15152 4249.0 347.188385 3264.0 348.19519 8377862.0 349.198273 4328.0 471.240631 3994.0 472.247406 54062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109754 PEPMASS=494.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-10-phenyl-2,3,4,5,6,7,9,10-o ctahydroacridine-1,8-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O INCHI=InChI=1S/C30H33NO4/c1-29(2)14-20-27(23(33)16-29)26(18-11-12-22(32)25(13-18)35-5)28-21(15-30(3,4)17-24(28)34)31(20)19-9-7-6-8-10-19/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=FXMSWDFGLPNXHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109754 SCANS=7320 56.502602 2705.0 63.786861 2915.0 66.891609 3300.0 104.28997 3794.0 133.862595 3265.0 141.76326 3146.0 151.191238 3338.0 185.404938 3303.0 208.198624 15063.0 248.249954 4302.0 303.202271 6639.0 348.195648 12636.0 383.680145 4232.0 479.203888 17154.0 493.217529 5876.0 494.229462 7011587.0 497.07782 3974.0 512.241516 21164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109755 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-16-22(24(27)29-13-12-28-2)20-14-21(26)18-10-6-7-11-19(18)23(20)25(16)15-17-8-4-3-5-9-17/h3-11,14,26H,12-13,15H2,1-2H3 INCHIAUX=TZYWHSNJZPYLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109755 SCANS=7321 64.637077 3094.0 65.039009 10851.0 72.525452 2797.0 91.054253 912309.0 108.297058 3022.0 117.539177 2917.0 118.661377 3361.0 119.100792 3344.0 131.402115 2920.0 136.252457 2924.0 149.818695 3053.0 177.656738 2708.0 222.032776 3556.0 222.054245 30096.0 223.062256 618420.0 236.069611 26426.0 266.684906 2994.0 267.087616 13838.0 276.260193 2965.0 286.121918 169498.0 314.116638 3144359.0 315.560974 3673.0 390.165863 82192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109756 PEPMASS=412.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-16-22(24(27)29-13-12-28-2)20-14-21(26)18-10-6-7-11-19(18)23(20)25(16)15-17-8-4-3-5-9-17/h3-11,14,26H,12-13,15H2,1-2H3 INCHIAUX=TZYWHSNJZPYLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109756 SCANS=7322 62.56123 2475.0 75.343353 2691.0 92.382919 3054.0 103.165169 3090.0 111.17041 2670.0 118.664261 3348.0 131.160217 2434.0 135.131821 2759.0 142.327652 2611.0 145.028229 14606.0 186.234024 2942.0 303.19986 14278.0 321.095154 4171.0 333.625275 3335.0 412.150909 2980331.0 430.160889 32320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109757 PEPMASS=388.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-16-22(24(27)29-13-12-28-2)20-14-21(26)18-10-6-7-11-19(18)23(20)25(16)15-17-8-4-3-5-9-17/h3-11,14,26H,12-13,15H2,1-2H3 INCHIAUX=TZYWHSNJZPYLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109757 SCANS=7323 64.207771 2777.0 67.398453 2328.0 82.417938 2535.0 95.878403 2510.0 97.073502 2293.0 104.310631 2656.0 114.397903 2290.0 131.636597 2658.0 136.242462 3719.0 158.011246 3161.0 194.06134 23193.0 195.068726 11049.0 210.118195 3747.0 222.055893 3567.0 223.064255 4668.0 238.051086 24178.0 239.058609 4532.0 266.082092 14752.0 297.100403 523777.0 367.9823 10711.0 387.978333 15895.0 388.155396 31608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109758 PEPMASS=434.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-16-22(24(27)29-13-12-28-2)20-14-21(26)18-10-6-7-11-19(18)23(20)25(16)15-17-8-4-3-5-9-17/h3-11,14,26H,12-13,15H2,1-2H3 INCHIAUX=TZYWHSNJZPYLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109758 SCANS=7324 58.131859 2299.0 66.758797 3221.0 73.972603 2760.0 92.399857 3161.0 104.313919 2545.0 192.423767 2843.0 201.966156 2538.0 297.100586 24547.0 297.901672 3099.0 360.727814 3091.0 388.155182 10424.0 389.460083 2770.0 433.985046 3530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109759 PEPMASS=348.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N4-Benzoylcytidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccn(C2OC(CO)C(O)C2O)c(O)n1)c1ccccc1 INCHI=InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24) INCHIAUX=BNXBRFDWSPXODM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109759 SCANS=7325 50.08551 2542.0 51.040939 2964.0 53.039051 12125.0 57.252621 2556.0 63.212681 3160.0 79.736969 2669.0 92.378906 2954.0 95.048889 4340.0 97.492477 3373.0 97.588287 3176.0 104.049507 4852.0 105.033463 1958767.0 113.034477 33958.0 118.651154 2863.0 128.198776 3003.0 165.873962 2722.0 185.398285 3527.0 198.065277 7034.0 215.257904 3416.0 216.076645 3723549.0 347.854065 3268.0 348.119476 45119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109760 PEPMASS=346.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N4-Benzoylcytidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccn(C2OC(CO)C(O)C2O)c(O)n1)c1ccccc1 INCHI=InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24) INCHIAUX=BNXBRFDWSPXODM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109760 SCANS=7326 65.013527 3208.0 66.034569 78585.0 67.029877 6144.0 68.013748 7791.0 71.013412 12391.0 81.045563 15740.0 82.02964 7661.0 82.410011 4722.0 85.029243 4194.0 91.029968 7974.0 94.029747 28528.0 96.008781 3034.0 96.045532 15749.0 104.299957 4888.0 107.025108 94208.0 108.033127 36851.0 108.045464 69567.0 109.032967 5783.0 109.040833 103253.0 110.024887 20914.0 119.024811 4292.0 120.045609 106937.0 120.054283 4153.0 121.029663 275681.0 122.025009 27486.0 124.040993 3189.0 134.025009 6160.0 134.078735 3312.0 135.020233 416027.0 136.226883 3819.0 142.06665 5038.0 144.045685 47093.0 145.040741 35208.0 148.040604 5896.0 152.036209 3515.0 158.061554 3880.0 163.050919 3345.0 164.034958 6130.0 169.077026 35723.0 171.056564 114111.0 173.071991 21498.0 181.076401 12147.0 183.056686 16478.0 185.07225 250586.0 186.056015 33767.0 195.056549 13942.0 197.072998 5220.0 198.067474 21231.0 199.08786 4332.0 201.06694 46611.0 210.743576 3318.0 212.083298 7843.0 213.067245 1130190.0 214.0625 608595.0 225.06749 18982.0 226.062134 4792.0 228.079208 4039.0 229.062302 34438.0 242.094788 3800.0 243.077927 19705.0 254.094482 3215.0 255.079025 6283.0 256.073151 313552.0 284.106293 3822.0 286.084351 5613.0 293.578796 3188.0 303.098877 1985000.0 328.095886 4636.0 338.374054 3387.0 346.104858 4889090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109761 PEPMASS=370.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N4-Benzoylcytidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccn(C2OC(CO)C(O)C2O)c(O)n1)c1ccccc1 INCHI=InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24) INCHIAUX=BNXBRFDWSPXODM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109761 SCANS=7327 66.740318 3348.0 78.186523 2918.0 93.765793 2880.0 104.279938 4112.0 111.585167 2730.0 123.622452 3233.0 139.563858 3265.0 159.836945 3750.0 195.052383 3924.0 218.02951 2689.0 237.112274 3567.0 238.058472 4559264.0 256.067078 3926.0 263.665619 3139.0 370.100464 2239808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109762 PEPMASS=392.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N4-Benzoylcytidine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccn(C2OC(CO)C(O)C2O)c(O)n1)c1ccccc1 INCHI=InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24) INCHIAUX=BNXBRFDWSPXODM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109762 SCANS=7328 76.343628 2250.0 99.758743 2211.0 116.342133 2565.0 135.711487 2059.0 136.224335 2205.0 157.985931 3122.0 165.989136 2441.0 208.318176 8800.0 291.747864 2647.0 324.900696 3708.0 346.104767 49559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109763 PEPMASS=360.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1Cl INCHI=InChI=1S/C17H14ClN3O2S/c18-13-7-3-1-5-11(13)9-19-15(22)10-24-17-20-14-8-4-2-6-12(14)16(23)21-17/h1-8H,9-10H2,(H,19,22)(H,20,21,23) INCHIAUX=UCDBKJNGKWHJCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109763 SCANS=7329 60.530891 3252.0 82.394073 3760.0 90.692207 3501.0 92.377136 3687.0 118.647987 3429.0 125.015198 951846.0 125.766663 3240.0 132.044342 1141614.0 141.009613 6658.0 142.041779 2092467.0 145.040054 6209.0 150.054855 206903.0 162.000137 4428.0 179.027069 5989.0 182.036362 13538.0 191.027176 942470.0 193.043015 16913.0 219.022079 7576636.0 290.337341 4061.0 326.69458 3668.0 360.056122 1275760.0 374.003296 3581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109764 PEPMASS=358.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1Cl INCHI=InChI=1S/C17H14ClN3O2S/c18-13-7-3-1-5-11(13)9-19-15(22)10-24-17-20-14-8-4-2-6-12(14)16(23)21-17/h1-8H,9-10H2,(H,19,22)(H,20,21,23) INCHIAUX=UCDBKJNGKWHJCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109764 SCANS=7330 56.40572 2880.0 57.97504 17523.0 57.978031 2982.0 82.402458 3790.0 92.587547 3010.0 116.574333 2791.0 132.367371 2673.0 145.040771 63674.0 152.857574 2905.0 161.035751 37424.0 172.050827 12690.0 176.00499 3409.0 177.012726 162384.0 185.409866 3315.0 189.012924 32458.0 190.03891 3221.0 191.028381 284255.0 212.187637 4121.0 217.007477 79568.0 248.082932 212127.0 284.059753 2588491.0 300.570648 3009.0 324.057129 6739.0 358.042572 1489937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109765 PEPMASS=382.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1Cl INCHI=InChI=1S/C17H14ClN3O2S/c18-13-7-3-1-5-11(13)9-19-15(22)10-24-17-20-14-8-4-2-6-12(14)16(23)21-17/h1-8H,9-10H2,(H,19,22)(H,20,21,23) INCHIAUX=UCDBKJNGKWHJCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109765 SCANS=7331 60.631168 2678.0 90.221458 2931.0 104.273514 3659.0 118.642479 3085.0 132.044525 6734.0 136.196487 2704.0 164.106964 18505.0 167.021545 3644.0 177.352448 2891.0 219.021942 33219.0 235.990402 16195.0 241.003754 240233.0 308.056366 10495.0 330.084961 3595.0 380.111908 4819.0 381.528503 17317.0 382.038147 4910582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109766 PEPMASS=377.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-{N-[(3,4,5-trimethoxyphenyl)carbonylamino]carbamoyl}cyclohex-3-enecarboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)C2CC=CCC2C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=DPMRZNFQMHZCNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109766 SCANS=7332 52.93288 3235.0 57.008869 5827.0 59.64904 3432.0 60.54623 3329.0 76.842987 3623.0 105.763062 3003.0 107.043114 4078.0 107.050293 74504.0 123.044983 11135.0 125.023811 3654.0 137.996277 7964.0 138.032181 14393.0 150.055893 172740.0 151.039902 1044133.0 152.010651 4832.0 153.019165 225934.0 153.055542 501066.0 167.034515 6091.0 173.82074 3515.0 181.050537 5957.0 182.021103 3749.0 185.428436 3675.0 195.040909 46703.0 209.05571 14211.0 210.064484 1787457.0 218.033463 3723.0 224.850006 4355.0 225.087967 6297840.0 274.959778 3229.0 303.096619 3450.0 329.075806 26603.0 333.144409 3943.0 344.101868 7621.0 359.124512 272297.0 377.13501 1512136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109767 PEPMASS=379.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-{N-[(3,4,5-trimethoxyphenyl)carbonylamino]carbamoyl}cyclohex-3-enecarboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)C2CC=CCC2C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=DPMRZNFQMHZCNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109767 SCANS=7333 53.03904 3512.0 53.4641 3292.0 59.024422 3893.0 73.946716 3295.0 79.054512 35057.0 81.070107 26972.0 94.06498 3841.0 96.057114 4057.0 109.06472 11642.0 111.055313 22076.0 113.023193 4711.0 122.036713 3141.0 124.05162 6753.0 125.843658 3140.0 128.046432 10364.0 139.075027 29869.0 139.086487 47299.0 141.018066 6036.0 143.069901 3922.0 152.046097 34357.0 153.054611 16678.0 154.06218 47676.0 156.041245 18666.0 167.08136 744792.0 169.085449 61178.0 181.049088 15733.0 182.081635 3708.0 195.065033 2679521.0 210.076111 4642.0 227.10228 710012.0 361.138458 85552.0 379.147339 45691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109768 PEPMASS=401.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-{N-[(3,4,5-trimethoxyphenyl)carbonylamino]carbamoyl}cyclohex-3-enecarboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)C2CC=CCC2C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=DPMRZNFQMHZCNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109768 SCANS=7334 80.664421 3241.0 92.369347 4124.0 132.064728 3127.0 156.280045 3089.0 157.415512 3607.0 175.03624 43716.0 189.062759 30359.0 193.046539 38149.0 195.065369 28454.0 209.293976 3407.0 210.800735 4065.0 235.05719 44048.0 249.08403 1123004.0 267.094971 6199.0 290.109406 20186.0 305.061615 3824.0 383.119446 32903.0 386.107452 5788.0 399.050446 3539.0 401.130981 7208575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109769 PEPMASS=755.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-{N-[(3,4,5-trimethoxyphenyl)carbonylamino]carbamoyl}cyclohex-3-enecarboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)C2CC=CCC2C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=DPMRZNFQMHZCNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109769 SCANS=7335 54.04924 3065.0 60.921909 2956.0 83.580742 3279.0 83.618027 3826.0 96.264503 3431.0 104.289192 4713.0 107.050011 7985.0 108.674919 3441.0 136.216354 3524.0 150.055984 21304.0 151.03981 149184.0 153.019165 18921.0 153.055313 39554.0 210.064438 226998.0 225.087891 858970.0 234.601944 3637.0 263.016846 3243.0 359.126312 27543.0 377.134857 1237897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109770 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(C)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-7-5-6-10(2)11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=WEVHUPUBLDYPTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109770 SCANS=7336 54.85487 2494.0 56.217869 2793.0 58.570278 2672.0 63.446159 3025.0 79.069862 3211.0 104.271584 3925.0 107.085022 4390.0 130.06456 3489.0 134.096512 28815.0 137.045975 5501.0 144.081253 4524.0 145.08844 44184.0 160.075745 5217.0 162.090744 11453.0 175.06102 19009.0 181.017746 135560.0 195.012848 4993.0 195.033401 167858.0 209.01236 55317.0 209.04895 831243.0 236.080032 3060.0 237.043777 5109553.0 237.987732 4508.0 250.07515 12587.0 340.121338 43118.0 358.132751 585148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109771 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(C)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-7-5-6-10(2)11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=WEVHUPUBLDYPTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109771 SCANS=7337 57.97517 4533.0 66.745903 2987.0 90.709488 2805.0 90.790581 3129.0 92.3806 3678.0 93.045387 20675.0 107.917343 3197.0 134.022995 3178.0 135.031372 152669.0 145.07608 3130.0 157.97554 3892.0 158.061203 171162.0 158.076187 5640.0 163.062668 1128621.0 166.044815 22665.0 173.047531 3983.0 179.002945 55964.0 179.057419 59109.0 192.049057 239374.0 194.02684 1113671.0 195.034607 671988.0 207.034515 46122.0 209.050232 194281.0 209.88504 6375.0 218.428619 3095.0 235.029541 224179.0 243.280045 3374.0 254.106537 5062.0 268.671661 2732.0 282.135925 148162.0 285.117157 3853.0 313.113861 26002.0 356.118896 2545341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109772 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(C)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-7-5-6-10(2)11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=WEVHUPUBLDYPTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109772 SCANS=7338 63.709 3181.0 82.386528 2869.0 87.496231 2770.0 118.635292 3011.0 136.194794 3861.0 179.750626 3570.0 187.059021 29729.0 188.745651 2913.0 216.045593 6057.0 218.023071 159704.0 219.031464 3707.0 227.053284 6555.0 231.031097 12636.0 244.361298 3026.0 259.025818 87598.0 314.431915 3423.0 378.207977 5192.0 380.114624 5265491.0 382.035248 6410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109773 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(C)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-7-5-6-10(2)11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=WEVHUPUBLDYPTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109773 SCANS=7339 51.887901 3065.0 66.742943 3283.0 66.747192 2925.0 69.597458 2613.0 70.310997 2871.0 75.733978 2736.0 103.007652 2839.0 118.658699 3771.0 128.955017 3410.0 156.683365 3265.0 163.062424 27631.0 167.885483 3054.0 169.346817 3179.0 194.026764 35167.0 195.035049 18515.0 241.952988 3481.0 356.118866 167718.0 363.244904 2943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109774 PEPMASS=312.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-4-methylpentanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O INCHI=InChI=1S/C18H17NO4/c1-10(2)9-14(18(22)23)19-16(20)12-7-3-5-11-6-4-8-13(15(11)12)17(19)21/h3-8,10,14H,9H2,1-2H3,(H,22,23) INCHIAUX=QCTRFEAQMSEZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109774 SCANS=7340 57.969959 2670.0 67.923317 2442.0 68.526772 2590.0 69.070221 81324.0 74.765213 2750.0 155.048874 3655.0 180.044296 28292.0 184.723587 2435.0 198.05481 1349041.0 199.336227 3053.0 210.054764 325581.0 228.065201 179087.0 238.114105 2791.0 243.259048 2693.0 266.117188 1790973.0 286.56842 3271.0 288.927368 3364.0 294.111938 641468.0 312.122833 47137.0 312.36319 3318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109775 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-4-methylpentanoic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O INCHI=InChI=1S/C18H17NO4/c1-10(2)9-14(18(22)23)19-16(20)12-7-3-5-11-6-4-8-13(15(11)12)17(19)21/h3-8,10,14H,9H2,1-2H3,(H,22,23) INCHIAUX=QCTRFEAQMSEZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109775 SCANS=7341 65.956528 2975.0 67.386978 2943.0 69.070259 183362.0 73.945641 3147.0 92.163658 2550.0 92.365799 2904.0 101.007973 3013.0 101.369217 2688.0 103.053772 21780.0 131.049088 198504.0 149.059906 10187.0 155.049164 17430.0 157.933548 3410.0 180.044098 94272.0 198.054825 2744855.0 210.054749 567672.0 224.070251 3430.0 228.065201 422399.0 239.079239 3855.0 251.081161 3690.0 266.117218 2766331.0 282.300751 3314.0 294.111816 291051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109776 PEPMASS=310.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-4-methylpentanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O INCHI=InChI=1S/C18H17NO4/c1-10(2)9-14(18(22)23)19-16(20)12-7-3-5-11-6-4-8-13(15(11)12)17(19)21/h3-8,10,14H,9H2,1-2H3,(H,22,23) INCHIAUX=QCTRFEAQMSEZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109776 SCANS=7342 66.746819 2710.0 82.400642 2981.0 92.381569 3678.0 104.291908 3320.0 109.727837 2351.0 139.535873 2486.0 157.975113 3668.0 171.044907 3162.0 181.053299 12743.0 183.045288 168638.0 196.040573 318544.0 208.378525 3079.0 208.397995 5275.0 209.047943 21373.0 212.036163 9317.0 214.051926 3922.0 223.064133 478865.0 238.12291 9773.0 248.107895 5330.0 266.118927 1085415.0 270.114227 3374.0 270.262878 2963.0 303.251709 4292.0 310.108948 81355.0 310.173981 12923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109777 PEPMASS=464.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-[4-(m ethylethyl)phenyl]prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)c(OC)c1 INCHI=InChI=1S/C29H37NO4/c1-20(2)22-11-8-21(9-12-22)10-15-27(31)30-18-17-29(32)16-6-5-7-25(29)28(30)24-14-13-23(33-3)19-26(24)34-4/h8-15,19-20,25,28,32H,5-7,16-18H2,1-4H3/b15-10+ INCHIAUX=MMZCJIUBMRKRDI-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109777 SCANS=7343 55.497139 13082.0 57.759399 13398.0 63.84124 12281.0 103.054237 31706.0 103.694946 14388.0 109.101318 32386.0 119.085587 20165.0 121.064346 18537.0 122.700378 13915.0 131.049164 11461169.0 136.111969 609487.0 145.100998 218256.0 151.061203 29855.0 151.075302 1177705.0 154.122574 12724742.0 155.085968 30006.0 167.070389 30135.0 173.096085 18171016.0 190.123657 115598.0 216.114349 23662.0 216.138428 608745.0 249.147415 227965.0 257.153198 123509.0 274.179626 233082.0 275.163879 78208.0 292.189636 53855.0 308.2005 223615.0 326.211029 26135062.0 446.269043 366376.0 464.279053 1999883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109778 PEPMASS=486.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-[4-(m ethylethyl)phenyl]prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)c(OC)c1 INCHI=InChI=1S/C29H37NO4/c1-20(2)22-11-8-21(9-12-22)10-15-27(31)30-18-17-29(32)16-6-5-7-25(29)28(30)24-14-13-23(33-3)19-26(24)34-4/h8-15,19-20,25,28,32H,5-7,16-18H2,1-4H3/b15-10+ INCHIAUX=MMZCJIUBMRKRDI-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109778 SCANS=7344 57.803749 3397.0 60.550461 3835.0 64.058678 3346.0 66.195053 3539.0 90.810249 3527.0 104.305557 4054.0 109.55719 4134.0 153.298004 3424.0 163.695831 3488.0 178.419266 3139.0 202.932159 3549.0 228.18132 3719.0 271.128967 7117.0 280.130463 14730.0 285.876007 3828.0 297.14566 6465.0 303.181183 5052.0 312.1539 4585.0 468.253052 4716.0 471.237152 37405.0 486.260925 13376475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109779 PEPMASS=220.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dimethyl[(6-nitroindol-3-yl)methyl]amine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12 INCHI=InChI=1S/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3 INCHIAUX=PMTRDROSYRMMAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109779 SCANS=7345 60.018242 6399.0 60.541538 8042.0 63.075211 7293.0 83.38105 7355.0 88.868027 7950.0 117.057091 11887.0 118.666237 7991.0 129.056442 99559.0 145.052185 94619.0 161.046997 748849.0 175.050186 17756022.0 177.066589 8119.0 178.94574 9319.0 220.108521 74125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109780 PEPMASS=218.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dimethyl[(6-nitroindol-3-yl)methyl]amine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12 INCHI=InChI=1S/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3 INCHIAUX=PMTRDROSYRMMAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109780 SCANS=7346 60.951591 3506.0 73.968536 3083.0 74.729973 3318.0 88.189789 3017.0 99.925751 5616.0 102.051743 3772.0 118.676918 4367.0 127.870644 6186.0 144.04512 19985.0 150.071548 3729.0 159.860168 96247.0 172.866577 3124.0 173.035431 13451.0 174.043579 2163677.0 175.051331 213229.0 175.068954 5112.0 176.022476 7715.0 191.046173 68575.0 197.20517 3372.0 200.852722 4500.0 202.062561 12935.0 205.861893 3770.0 206.033508 2325979.0 208.037796 6332.0 218.093628 10460288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109781 PEPMASS=254.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dimethyl[(6-nitroindol-3-yl)methyl]amine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12 INCHI=InChI=1S/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3 INCHIAUX=PMTRDROSYRMMAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109781 SCANS=7347 50.796558 1745.0 51.403728 1720.0 69.567497 2137.0 162.358826 2127.0 203.307114 2246.0 212.034576 2579.0 218.09375 51850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109782 PEPMASS=367.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=SXETUOKNFIUUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109782 SCANS=7348 57.014118 3599.0 83.02932 40862.0 86.503319 3450.0 92.370483 3705.0 104.276497 4669.0 108.75071 7798.0 109.044708 6676350.0 109.340248 7415.0 119.946701 3477.0 230.024918 3385.0 254.102188 3300.0 257.049866 20654.0 258.056732 22479.0 271.064423 29996.0 343.878204 4812.0 347.096191 25482.0 365.286377 6363.0 367.10144 5873547.0 368.929932 4718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109783 PEPMASS=389.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=SXETUOKNFIUUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109783 SCANS=7349 61.76498 2688.0 70.706841 2826.0 100.914879 2829.0 118.282829 2613.0 225.066223 3546.0 279.000793 4476.0 279.030548 144343.0 280.038361 237819.0 350.442108 3213.0 387.105988 5171.0 389.083435 5229766.0 391.080444 4593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109784 PEPMASS=365.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(4-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=SXETUOKNFIUUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109784 SCANS=7350 57.9753 28161.0 64.835281 2770.0 65.998108 3940.0 66.743332 3471.0 80.996178 2564.0 92.025108 2501.0 136.20816 2971.0 136.219635 3161.0 155.061401 59376.0 197.059174 28912.0 198.066879 5937.0 225.078079 486310.0 247.102005 2753.0 255.033798 65478.0 255.057602 3400.0 256.04245 2007410.0 322.081696 15299.0 344.981659 11898.0 365.087524 1145193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109785 PEPMASS=539.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(6,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(20-10-11-22(29)24(30)26(20)32-15)12-13-31-23(35)14-34-27(36)21-5-3-2-4-19(21)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=CIEKOAABKWQQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109785 SCANS=7351 60.282379 3416.0 65.844566 3401.0 81.347992 4008.0 104.28315 4126.0 107.699089 3989.0 116.049767 37128.0 126.847023 3706.0 130.028625 53266.0 145.357651 3899.0 149.059433 4343.0 191.050629 29181.0 206.082748 6424.0 226.017899 170242.0 226.042053 81790.0 233.070648 436339.0 234.078522 471085.0 241.052185 22546.0 242.036987 44052.0 251.037735 16724.0 268.039642 8881.0 269.047394 5694648.0 287.057465 9057.0 295.719086 4636.0 296.030609 4589.0 297.042267 6170124.0 310.073853 120533.0 329.105682 4661.0 375.485504 4190.0 527.983154 4312.0 539.079956 1983234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109786 PEPMASS=537.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(6,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(20-10-11-22(29)24(30)26(20)32-15)12-13-31-23(35)14-34-27(36)21-5-3-2-4-19(21)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=CIEKOAABKWQQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109786 SCANS=7352 56.865269 7282.0 71.024689 217332.0 82.397949 7488.0 99.019814 9471.0 102.034683 17237.0 104.289543 12480.0 132.045456 7840.0 143.204651 9611.0 174.045319 8244.0 197.98793 55185.0 206.061844 14720.0 212.003983 34618.0 213.238617 7675.0 222.056366 15867.0 224.004486 127187.0 224.071671 333933.0 226.042908 439429.0 241.030151 6721423.0 241.282761 9167.0 242.037888 1199555.0 242.985321 35784.0 255.032349 135964.0 266.864899 9399.0 267.009766 866296.0 269.04837 110709.0 296.03656 182468.0 516.972107 11956.0 533.802673 16865.0 533.880127 10438.0 537.066162 30153120.0 540.266479 16831.0 540.355713 17557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109787 PEPMASS=561.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(6,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(20-10-11-22(29)24(30)26(20)32-15)12-13-31-23(35)14-34-27(36)21-5-3-2-4-19(21)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=CIEKOAABKWQQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109787 SCANS=7353 54.020222 3766.0 59.678391 2928.0 65.629883 3601.0 66.739906 3952.0 73.224121 4224.0 82.395393 4500.0 149.059204 7190.0 157.047287 3791.0 176.936829 3773.0 191.049057 7796.0 226.018646 7122.0 226.489365 4042.0 228.016281 14135.0 288.922089 4702.0 420.10553 6170.0 561.061646 11002642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109788 PEPMASS=573.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(6,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(20-10-11-22(29)24(30)26(20)32-15)12-13-31-23(35)14-34-27(36)21-5-3-2-4-19(21)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=CIEKOAABKWQQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109788 SCANS=7354 92.380737 3791.0 93.900543 2640.0 104.288483 5259.0 112.985481 5898.0 116.995697 2735.0 118.655037 4266.0 164.9272 11045.0 174.955704 13682.0 208.874878 6922.0 241.029739 33492.0 242.036346 5408.0 257.990265 18530.0 259.987 11348.0 288.360596 3026.0 292.982697 3209.0 354.981842 2740.0 359.980011 6439.0 368.891724 11058.0 378.983246 9914.0 428.976959 56557.0 436.875793 9104.0 448.981598 43054.0 468.987457 32929.0 512.981995 6026.0 532.979614 15882.0 537.065796 395111.0 552.984192 18677.0 559.413391 3062.0 560.562073 3475.0 572.97699 41988.0 573.043152 65087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109789 PEPMASS=344.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 1-[2-(4-fluorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)n(CCOc2ccc(F)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C19H18FNO4/c1-12-18(19(23)24-2)16-11-14(22)5-8-17(16)21(12)9-10-25-15-6-3-13(20)4-7-15/h3-8,11,22H,9-10H2,1-2H3 INCHIAUX=OJWBZEZPYKUQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109789 SCANS=7355 62.594139 2771.0 66.732681 2830.0 78.065224 2879.0 81.03373 29605.0 82.386253 2828.0 90.818207 2295.0 109.044548 13464.0 111.060471 3656.0 120.080521 3030.0 133.088272 3486.0 136.187973 3548.0 137.039658 61877.0 139.054993 17851.0 145.088791 3373.0 146.059708 3216.0 147.0672 3715.0 148.075256 14399.0 155.341385 3307.0 160.075653 24853.0 161.082932 12421.0 172.07518 38162.0 173.030807 5288.0 173.046951 126465.0 173.083328 116824.0 174.054901 21666.0 174.091003 35869.0 176.070236 57180.0 182.097015 3171.0 184.076004 5670.0 186.054901 24344.0 188.106155 11021.0 200.070389 246194.0 201.078262 222451.0 201.096191 3967.0 218.08046 15096.0 219.084915 6536.0 220.973953 6686.0 232.096893 63165.0 233.102524 3831.0 284.106628 17167.0 285.115723 6713.0 312.102356 1471766.0 330.114258 5037.0 344.005646 34406.0 344.128662 1984260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109790 PEPMASS=343.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 1-[2-(4-fluorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)n(CCOc2ccc(F)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C19H18FNO4/c1-12-18(19(23)24-2)16-11-14(22)5-8-17(16)21(12)9-10-25-15-6-3-13(20)4-7-15/h3-8,11,22H,9-10H2,1-2H3 INCHIAUX=OJWBZEZPYKUQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109790 SCANS=7356 60.97646 2356.0 63.711201 2492.0 66.572594 2661.0 70.461693 2264.0 72.34539 2207.0 82.38887 3157.0 88.135017 2191.0 92.36377 2069.0 93.06517 2725.0 152.767838 2682.0 173.047043 5215.0 186.055054 4047.0 200.071259 23035.0 205.07338 5285.0 218.080994 531909.0 232.096252 10511.0 312.101532 9223.0 343.12085 625116.0 343.203094 15713.0 344.127869 5395.0 620.885193 2479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109791 PEPMASS=388.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 1-[2-(4-fluorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)n(CCOc2ccc(F)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C19H18FNO4/c1-12-18(19(23)24-2)16-11-14(22)5-8-17(16)21(12)9-10-25-15-6-3-13(20)4-7-15/h3-8,11,22H,9-10H2,1-2H3 INCHIAUX=OJWBZEZPYKUQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109791 SCANS=7357 57.436371 2142.0 57.65089 2165.0 66.680931 2176.0 76.343361 2149.0 82.391731 2142.0 83.659409 2548.0 111.024544 18857.0 203.059021 3547.0 209.54335 4791.0 230.082581 4552.0 264.111328 2234.0 278.682709 2494.0 338.590118 2387.0 342.114624 88322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109792 PEPMASS=463.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{1-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethyl}(3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC(C)N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C23H30N2O8/c1-13(25-23(27)15-10-18(30-4)21(33-7)19(11-15)31-5)12-24-22(26)14-8-16(28-2)20(32-6)17(9-14)29-3/h8-11,13H,12H2,1-7H3,(H,24,26)(H,25,27) INCHIAUX=GJYBMGDRIGIOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109792 SCANS=7358 51.19146 2919.0 53.03883 3445.0 58.065552 71724.0 66.737602 3005.0 79.026489 3099.0 79.054367 19262.0 80.228363 3577.0 80.2976 3031.0 81.033333 3854.0 81.070236 12075.0 83.47464 3023.0 109.06469 22985.0 111.079483 6737.0 113.023041 7123.0 113.059563 3765.0 122.036041 16818.0 124.052162 26295.0 128.046783 22994.0 139.07515 62202.0 141.017746 22534.0 151.038452 3760.0 152.046585 72270.0 156.041336 43740.0 168.074234 3684.0 169.086533 5698.0 170.055435 3719.0 184.036957 4782.0 185.080917 13778.0 195.064957 4461358.0 205.096375 38607.0 208.067352 18417.0 218.105591 7746.0 221.091339 21704.0 235.108032 13880.0 236.116852 4029.0 241.089508 3430.0 251.138535 2005426.0 252.122437 209785.0 295.128662 16544.0 303.222595 4637.0 345.353943 3824.0 445.19519 74886.0 463.206543 1751808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109793 PEPMASS=507.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{1-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethyl}(3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC(C)N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C23H30N2O8/c1-13(25-23(27)15-10-18(30-4)21(33-7)19(11-15)31-5)12-24-22(26)14-8-16(28-2)20(32-6)17(9-14)29-3/h8-11,13H,12H2,1-7H3,(H,24,26)(H,25,27) INCHIAUX=GJYBMGDRIGIOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109793 SCANS=7359 50.38792 2541.0 56.8386 2633.0 74.574173 2910.0 79.460541 3123.0 103.586823 2747.0 153.019287 28006.0 164.036346 3047.0 166.063324 3391.0 169.714386 2938.0 179.071381 3432.0 194.04541 13323.0 196.061737 3984.0 207.052307 6354.0 208.061249 98360.0 210.076782 102504.0 211.050247 4182.0 222.076981 92298.0 250.108078 15482.0 431.146362 5371.0 446.168488 5715.0 461.192902 1616527.0 507.197815 34394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109794 PEPMASS=485.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{1-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethyl}(3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC(C)N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C23H30N2O8/c1-13(25-23(27)15-10-18(30-4)21(33-7)19(11-15)31-5)12-24-22(26)14-8-16(28-2)20(32-6)17(9-14)29-3/h8-11,13H,12H2,1-7H3,(H,24,26)(H,25,27) INCHIAUX=GJYBMGDRIGIOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109794 SCANS=7360 51.334599 3064.0 75.52282 2959.0 77.713318 3179.0 80.20034 3066.0 82.945557 3271.0 94.007111 3458.0 104.278297 3724.0 151.822052 3149.0 156.052124 3009.0 158.680099 3372.0 171.838654 3126.0 185.376373 3479.0 409.13623 3634.0 423.152954 6974.0 451.143707 13930.0 454.331055 3480.0 455.140656 5353.0 469.159241 14167.0 470.162598 28218.0 485.188629 6833013.0 487.973755 5005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109795 PEPMASS=461.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{1-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethyl}(3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC(C)N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C23H30N2O8/c1-13(25-23(27)15-10-18(30-4)21(33-7)19(11-15)31-5)12-24-22(26)14-8-16(28-2)20(32-6)17(9-14)29-3/h8-11,13H,12H2,1-7H3,(H,24,26)(H,25,27) INCHIAUX=GJYBMGDRIGIOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109795 SCANS=7361 85.974876 3136.0 88.94442 3298.0 97.029312 5979.0 110.000549 8203.0 111.084053 3349.0 112.987732 3988.0 120.246117 3241.0 124.978416 3640.0 125.024048 14828.0 125.995613 16645.0 128.307587 3709.0 135.155487 3236.0 137.023972 3868.0 137.995972 31108.0 151.03978 20154.0 151.328583 3985.0 153.019226 284642.0 153.054886 25534.0 153.990219 7723.0 163.998215 4889.0 164.035217 23508.0 166.049927 3692.0 166.063309 34859.0 168.043228 7083.0 175.770905 3465.0 178.014694 5204.0 178.050552 19786.0 179.021942 8873.0 179.071442 55771.0 180.030121 5972.0 181.038239 38174.0 190.052795 4909.0 192.030121 8851.0 193.037781 115005.0 194.045425 93771.0 194.063782 5645.0 195.053955 40687.0 196.061218 64247.0 196.324829 3730.0 198.052994 22815.0 205.037338 6983.0 207.053497 153427.0 207.635971 22111.0 208.061371 869843.0 210.077026 728729.0 219.078537 4188.0 220.061386 21647.0 222.077011 622431.0 235.084579 21866.0 241.059113 17379.0 250.108109 86556.0 293.114288 13528.0 429.172668 4878.0 431.141693 37549.0 445.16214 7335.0 446.168823 134077.0 461.193024 10444563.0 463.822723 3981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109796 PEPMASS=332.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[2-(3-cyano(5,6,7-trihydrocyclopenta[1,2-e]pyridin-2-ylthio))acetyl]pyr rolidine-2-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(nc1SCC(=O)N1CCCC1C(=O)O)CCC2 INCHI=InChI=1S/C16H17N3O3S/c17-8-11-7-10-3-1-4-12(10)18-15(11)23-9-14(20)19-6-2-5-13(19)16(21)22/h7,13H,1-6,9H2,(H,21,22)/t13-/m0/s1 INCHIAUX=YSRCAOXCAWKYHU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109796 SCANS=7362 67.970207 2167.0 70.065369 17240.0 77.928032 2537.0 100.979088 2547.0 116.070671 21644.0 189.047729 445654.0 207.058746 3096.0 217.042664 1573308.0 269.261627 2447.0 332.105621 95464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109797 PEPMASS=330.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-[2-(3-cyano(5,6,7-trihydrocyclopenta[1,2-e]pyridin-2-ylthio))acetyl]pyr rolidine-2-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(nc1SCC(=O)N1CCCC1C(=O)O)CCC2 INCHI=InChI=1S/C16H17N3O3S/c17-8-11-7-10-3-1-4-12(10)18-15(11)23-9-14(20)19-6-2-5-13(19)16(21)22/h7,13H,1-6,9H2,(H,21,22)/t13-/m0/s1 INCHIAUX=YSRCAOXCAWKYHU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109797 SCANS=7363 57.75721 2298.0 63.877682 2431.0 67.362923 2343.0 80.998993 2678.0 84.131447 2318.0 92.393829 2565.0 100.342697 2466.0 104.305367 2996.0 105.48674 2579.0 110.060661 27654.0 114.055946 68564.0 158.001129 2697.0 175.033539 726799.0 187.033463 4102.0 188.040924 27250.0 189.049194 68153.0 215.028351 16333.0 217.044495 4423.0 228.03479 2723.0 230.803345 2872.0 269.076141 10311.0 286.102051 421093.0 301.704651 2774.0 312.051178 5420.0 312.081116 242742.0 330.091858 364893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109798 PEPMASS=354.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[2-(3-cyano(5,6,7-trihydrocyclopenta[1,2-e]pyridin-2-ylthio))acetyl]pyr rolidine-2-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(nc1SCC(=O)N1CCCC1C(=O)O)CCC2 INCHI=InChI=1S/C16H17N3O3S/c17-8-11-7-10-3-1-4-12(10)18-15(11)23-9-14(20)19-6-2-5-13(19)16(21)22/h7,13H,1-6,9H2,(H,21,22)/t13-/m0/s1 INCHIAUX=YSRCAOXCAWKYHU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109798 SCANS=7364 53.609539 2515.0 65.68586 2622.0 66.746819 2345.0 77.845657 2443.0 82.402924 3054.0 92.382858 3913.0 96.669128 3470.0 104.291367 3535.0 112.227608 2602.0 138.052399 138237.0 189.133331 2371.0 198.729919 2822.0 198.854172 2963.0 211.662857 3497.0 213.045059 6221.0 217.041595 3794.0 220.272507 3061.0 239.024353 66179.0 240.227325 2573.0 257.034943 332547.0 354.087402 2277620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109799 PEPMASS=661.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-[2-(3-cyano(5,6,7-trihydrocyclopenta[1,2-e]pyridin-2-ylthio))acetyl]pyr rolidine-2-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(nc1SCC(=O)N1CCCC1C(=O)O)CCC2 INCHI=InChI=1S/C16H17N3O3S/c17-8-11-7-10-3-1-4-12(10)18-15(11)23-9-14(20)19-6-2-5-13(19)16(21)22/h7,13H,1-6,9H2,(H,21,22)/t13-/m0/s1 INCHIAUX=YSRCAOXCAWKYHU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109799 SCANS=7365 61.779671 3590.0 82.194977 3226.0 92.393623 3759.0 104.305397 4061.0 110.061089 18026.0 114.055862 43104.0 175.0336 685303.0 188.041443 20349.0 189.049271 42527.0 215.028854 12359.0 217.045059 3425.0 220.66861 3786.0 258.553833 3418.0 282.891571 3203.0 286.065826 6212.0 286.102051 244103.0 312.081238 158683.0 330.091888 1095042.0 411.192932 3175.0 661.1922 15750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109800 PEPMASS=368.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(1-methyl-3-phenylpropyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCc1ccccc1)N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C20H21N3O2S/c1-14(11-12-15-7-3-2-4-8-15)21-18(24)13-26-20-22-17-10-6-5-9-16(17)19(25)23-20/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,23,25) INCHIAUX=BAZGEONHJRHCHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109800 SCANS=7366 65.039047 5121.0 75.759323 4283.0 86.654778 3462.0 90.034714 3945.0 91.054314 847382.0 92.363564 4139.0 113.835098 3789.0 131.04892 15592.0 132.044357 1282561.0 133.101212 191091.0 135.043991 9012.0 136.074936 8350.0 145.039703 4975.0 145.101364 21193.0 148.075699 3946.0 150.055069 199351.0 150.12767 5474613.0 157.57988 4616.0 162.001617 5317.0 177.065781 4476.0 191.027176 1273839.0 193.042175 55669.0 218.037415 15021.0 219.022064 8752848.0 219.869949 6335.0 336.539581 7530.0 350.130463 5726.0 368.142151 3172173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109801 PEPMASS=366.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(1-methyl-3-phenylpropyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCc1ccccc1)N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C20H21N3O2S/c1-14(11-12-15-7-3-2-4-8-15)21-18(24)13-26-20-22-17-10-6-5-9-16(17)19(25)23-20/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,23,25) INCHIAUX=BAZGEONHJRHCHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109801 SCANS=7367 57.975079 5587.0 62.180801 2658.0 72.97477 3845.0 80.705223 2485.0 80.923569 2515.0 89.8284 2606.0 103.919861 11278.0 118.658691 2980.0 127.430893 2672.0 145.040466 40396.0 160.051315 163086.0 161.035629 56490.0 174.955902 12008.0 177.012451 85154.0 189.012466 44152.0 191.028198 215135.0 217.007355 139298.0 266.981384 3289.0 292.145569 1531533.0 297.90036 15038.0 319.589935 3283.0 332.139893 22534.0 347.442383 3156.0 364.795837 2720.0 366.128082 1675266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109802 PEPMASS=390.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(1-methyl-3-phenylpropyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCc1ccccc1)N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C20H21N3O2S/c1-14(11-12-15-7-3-2-4-8-15)21-18(24)13-26-20-22-17-10-6-5-9-16(17)19(25)23-20/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,23,25) INCHIAUX=BAZGEONHJRHCHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109802 SCANS=7368 52.51556 2753.0 52.892551 3078.0 67.053772 2853.0 79.88047 2555.0 102.607552 2751.0 122.527 2933.0 135.043594 4909.0 180.030212 2492.0 215.022827 4703.0 241.003662 241229.0 244.07576 17038.0 282.0289 3457.0 388.140625 4956.0 390.123901 5022547.0 392.12265 4460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109803 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2cccc(O)c2)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 INCHIAUX=JVSPTYZZNUXJHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109803 SCANS=7369 65.039078 19955.0 79.021492 26349.0 84.959923 688513.0 86.453568 3969.0 91.054413 41496.0 93.033661 8570.0 93.671539 3738.0 95.04924 90400.0 102.970131 90788.0 103.054207 5465.0 104.272133 5465.0 107.049438 31683.0 111.043518 4134.0 119.049217 212929.0 119.059036 7528.0 121.028442 3972408.0 121.064613 78990.0 123.043762 24619.0 125.985771 7051.0 134.978256 7095.0 139.039398 26138.0 141.011215 44607.0 141.51355 4128.0 147.044052 4060722.0 150.016327 16710.0 152.062729 6394.0 152.989639 4021.0 153.070068 36732.0 159.066193 4607.0 162.973572 903601.0 165.069046 5873.0 167.085464 325786.0 171.080322 35665.0 177.069733 79335.0 178.07782 25364.0 179.08522 41960.0 180.984177 2214363.0 181.06427 114941.0 185.096741 7320.0 188.031815 6212.0 188.5345 7087.0 194.071838 15655.0 195.08046 1127693.0 197.037781 14446.0 198.067017 6588.0 198.99472 225496.0 199.075333 713607.0 204.000153 170687.0 205.063675 55509.0 213.091064 70277.0 213.625137 4222.0 221.011688 4888.0 221.314957 3675.0 223.075241 3293265.0 226.062302 938310.0 226.081863 13795.0 241.085739 6251883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109804 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2cccc(O)c2)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 INCHIAUX=JVSPTYZZNUXJHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109804 SCANS=7370 63.028591 3401.0 65.039062 18587.0 67.276337 3496.0 79.021568 33089.0 82.34478 3411.0 84.959877 238074.0 91.054298 44860.0 93.033203 13959.0 95.049133 87295.0 102.970207 23249.0 103.053871 4992.0 107.048798 38695.0 110.613426 3559.0 118.631989 4824.0 119.049103 191734.0 121.028328 3482133.0 121.064781 71833.0 121.375504 3608.0 123.043762 19840.0 132.005768 16025.0 134.978241 4788.0 139.038437 26935.0 140.674347 3177.0 141.011261 62188.0 141.512527 8363.0 143.345795 3536.0 147.04393 3509054.0 147.507751 4779.0 150.016769 14777.0 152.062012 14112.0 152.519394 5301.0 153.069748 33148.0 162.973419 423992.0 165.070435 8511.0 167.085388 259067.0 171.080719 32959.0 177.069595 69356.0 178.077286 19902.0 179.085419 36278.0 180.983994 641756.0 181.046768 13140.0 181.064346 103779.0 188.032166 24243.0 193.076401 3369.0 194.072464 13991.0 195.080292 1054268.0 197.037003 5008.0 198.067657 11853.0 198.99469 55814.0 199.075195 613281.0 203.0 5105.0 203.999802 59661.0 205.063904 55562.0 213.090607 65908.0 221.01178 5044.0 223.075089 2921332.0 226.062134 797637.0 240.118469 7598.0 241.085556 5837585.0 242.057022 5254.0 250.573334 3561.0 315.05304 4470.0 366.476135 3748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109805 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavanone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2cccc(O)c2)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 INCHIAUX=JVSPTYZZNUXJHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109805 SCANS=7371 61.904598 2270.0 66.933357 2260.0 73.955009 2720.0 86.552017 2727.0 102.956848 45632.0 112.985497 2572.0 118.89978 2425.0 119.050346 50862.0 145.029526 4953.0 165.07132 10208.0 183.913559 2787.0 193.065872 58159.0 204.435059 2466.0 211.076447 9125.0 220.05162 20508.0 221.060928 1472294.0 238.870621 9762.0 239.071426 168579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109806 PEPMASS=382.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13ClFN5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-8-3-4-10(17)9(16)5-8/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=RAQFNXMRTGCAKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109806 SCANS=7372 60.83564 3039.0 64.087738 2764.0 80.304428 2507.0 91.687469 3390.0 92.369041 3224.0 103.885239 2641.0 137.0457 14202.0 151.042511 6661.0 151.061554 3456.0 158.016525 5844.0 165.608154 3075.0 175.061554 10368.0 181.017822 152869.0 195.033371 181080.0 209.012375 42502.0 209.048935 728383.0 236.104019 4455.0 237.043732 3539752.0 250.074814 6485.0 364.04306 14059.0 364.539307 2982.0 382.052948 582499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109807 PEPMASS=380.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13ClFN5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-8-3-4-10(17)9(16)5-8/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=RAQFNXMRTGCAKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109807 SCANS=7373 57.97546 3384.0 61.938862 2578.0 66.745949 2940.0 121.555763 2633.0 122.03611 4233.0 135.031128 18918.0 163.062622 141586.0 166.043991 20711.0 174.956787 3358.0 175.95842 3374.0 178.074478 4133.0 179.004288 6075.0 179.057007 16002.0 179.992584 38786.0 182.988846 39072.0 187.974213 19445.0 194.026611 257409.0 195.034515 359013.0 195.962357 3925.0 207.034531 28448.0 209.050217 148780.0 215.969009 169350.0 235.029358 95318.0 278.025757 11713.0 306.056091 166538.0 322.034943 3223.0 337.033875 6096.0 380.038879 1241878.0 408.160034 2907.0 621.582031 3080.0 629.148315 2680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109808 PEPMASS=404.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13ClFN5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-8-3-4-10(17)9(16)5-8/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=RAQFNXMRTGCAKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109808 SCANS=7374 67.198921 2767.0 83.975449 3184.0 92.360977 3164.0 104.264877 3331.0 104.271744 2912.0 140.044525 2888.0 146.544113 2799.0 187.059601 6399.0 198.502274 3014.0 210.90802 4483.0 218.023163 78360.0 259.025787 14752.0 401.926483 3401.0 403.521484 28651.0 404.034882 6299210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109809 PEPMASS=761.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13ClFN5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-8-3-4-10(17)9(16)5-8/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=RAQFNXMRTGCAKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109809 SCANS=7375 56.23597 3264.0 73.955841 3175.0 116.612267 3433.0 130.039047 3631.0 135.031357 4021.0 136.217545 4224.0 143.978699 3344.0 148.06514 3348.0 163.063217 32991.0 179.992706 13113.0 182.9897 6093.0 194.026993 67224.0 195.035248 84725.0 202.649811 3049.0 209.050369 29689.0 215.970078 28044.0 235.005127 3268.0 235.030319 17839.0 244.969131 2980.0 292.664948 3805.0 306.056946 32560.0 357.986694 3389.0 380.039398 654666.0 550.573059 3610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109810 PEPMASS=342.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H21NO5/c1-10-16(19(23)25-3)17(11-7-8-13(21)15(9-11)24-2)18-12(20-10)5-4-6-14(18)22/h7-9,17,20-21H,4-6H2,1-3H3 INCHIAUX=KCZYRPKBIWYGGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109810 SCANS=7376 61.335739 2614.0 65.002983 6568.0 66.766823 2830.0 73.979622 4433.0 75.304382 2710.0 78.551598 2978.0 91.018913 47521.0 91.84304 2827.0 95.01413 7982.0 95.60302 2442.0 103.145081 3191.0 108.021744 73092.0 109.029327 3568.0 111.008873 31050.0 117.406799 2755.0 123.009033 11977.0 123.045227 199522.0 124.016388 32424.0 139.004227 6808.0 148.040527 5796.0 148.076828 16348.0 149.048569 6600.0 158.061432 6848.0 159.783142 2765.0 160.076889 23462.0 163.063675 3103.0 164.071533 30319.0 165.055984 6316.0 167.034332 3358.0 174.092972 11184.0 177.056412 5094.0 186.293121 3116.0 190.087982 4544.0 203.058929 41129.0 207.832809 2955.0 211.437958 3859.0 218.082535 484951.0 224.197739 2979.0 235.04895 22064.0 266.08255 13869.0 268.098785 124687.0 270.078918 25965.0 271.084747 12445.0 278.08316 5902.0 280.061371 49096.0 293.073608 3604.0 294.07782 32005.0 294.639343 3156.0 295.085907 25367.0 298.107666 5398.0 310.108643 36524.0 312.088196 28060.0 327.11261 35299.0 342.135254 3765636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109811 PEPMASS=344.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H21NO5/c1-10-16(19(23)25-3)17(11-7-8-13(21)15(9-11)24-2)18-12(20-10)5-4-6-14(18)22/h7-9,17,20-21H,4-6H2,1-3H3 INCHIAUX=KCZYRPKBIWYGGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109811 SCANS=7377 53.053162 3474.0 56.145939 3455.0 71.537888 3106.0 104.295303 3820.0 136.222549 5593.0 160.075485 74008.0 161.082962 32566.0 188.070374 496493.0 206.9422 4685.0 209.209442 11208.0 219.254761 6988.0 220.096634 13369411.0 220.943558 6852.0 261.860504 3943.0 312.122955 8432.0 344.144257 15292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109812 PEPMASS=366.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H21NO5/c1-10-16(19(23)25-3)17(11-7-8-13(21)15(9-11)24-2)18-12(20-10)5-4-6-14(18)22/h7-9,17,20-21H,4-6H2,1-3H3 INCHIAUX=KCZYRPKBIWYGGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109812 SCANS=7378 88.687424 3344.0 105.531273 3559.0 143.810104 3459.0 351.107727 13478.0 364.326172 9397.0 366.130615 12213915.0 367.94397 14506.0 384.139893 43666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109813 PEPMASS=378.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H21NO5/c1-10-16(19(23)25-3)17(11-7-8-13(21)15(9-11)24-2)18-12(20-10)5-4-6-14(18)22/h7-9,17,20-21H,4-6H2,1-3H3 INCHIAUX=KCZYRPKBIWYGGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109813 SCANS=7379 71.032593 2046.0 82.432831 2471.0 112.88575 2149.0 123.045471 10304.0 124.016113 2883.0 158.028427 2653.0 180.420029 2339.0 218.082138 37360.0 268.097656 9799.0 280.062012 2919.0 309.854828 4658.0 310.106293 2717.0 342.134888 578205.0 368.013916 2376.0 378.111786 14408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109814 PEPMASS=421.225 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({[2-(2-furylmethyl)cyclohexyl]amino}methylene)-7-[8-({[2-(2-furylmethyl)cyc lohexyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphth yl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C52H60N2O8/c1-27(2)41-35-21-29(5)43(49(57)45(35)37(47(55)51(41)59)25-53-39-17-9-7-13-31(39)23-33-15-11-19-61-33)44-30(6)22-36-42(28(3)4)52(60)48(56)38(46(36)50(44)58)26-54-40-18-10-8-14-32(40)24-34-16-12-20-62-34/h11-12,15-16,19-22,25-28,31-32,39-40,53-54,57-60H,7-10,13-14,17-18,23-24H2,1-6H3/b37-25-,38-26- INCHIAUX=VNTAPYBNVBWZQH-MEDPLMNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109814 SCANS=7380 67.05455 187253.0 69.03363 22917.0 69.070297 49687.0 73.910278 11390.0 73.942909 12207.0 79.054527 161890.0 80.050003 18851.0 81.033707 12955872.0 81.070137 416390.0 82.036957 255535.0 82.388786 14198.0 83.049309 79017.0 84.044289 13382.0 90.976997 14589.0 91.054298 223174.0 93.069733 177020.0 94.041382 22172.0 95.049171 346381.0 95.085533 217025.0 96.080688 71412.0 98.096336 21250.0 99.640503 13959.0 104.276093 16721.0 105.069771 47960.0 107.048897 26479.0 107.085602 88047.0 117.06955 150982.0 119.085693 192653.0 121.064209 55367.0 121.10141 51043.0 133.10083 46674.0 134.09671 16025.0 135.080124 21548.0 135.116699 77767.0 136.199509 15264.0 143.085785 22705.0 145.100891 181158.0 149.095825 25689.0 150.126968 18553.0 161.09613 124756.0 162.103317 52796.0 162.127502 60031.0 163.111542 1157061.0 164.115036 25178.0 178.122528 285592.0 179.12886 56314.0 180.137955 1417153.0 181.141937 60816.0 189.054214 14196.0 190.122452 27091.0 214.061584 30236.0 216.922226 30426.0 223.54184 13376.0 226.951859 28962.0 227.069916 26137.0 242.09314 239229.0 243.102112 89895.0 250.605743 168120.0 251.108902 21045.0 251.61528 22404.0 258.112 86898.0 259.119751 1228159.0 259.621552 183296.0 299.151031 19173.0 331.659515 125634.0 332.160034 17338.0 332.666931 80155.0 339.171173 15196.0 340.171875 944825.0 340.673676 175731.0 412.220367 23197.0 413.711731 166153.0 414.213837 72139.0 420.22049 29913.0 420.718903 308013.0 421.22406 56762904.0 421.725464 14884428.0 422.228821 24718.0 431.147308 15922.0 441.128204 29875.0 455.188141 17043.0 458.153137 52205.0 468.158051 27692.0 473.195312 279188.0 474.198547 23680.0 483.179199 4394580.0 484.181702 576981.0 485.195007 312290.0 486.19577 56479.0 500.205902 2022842.0 501.207581 312555.0 502.213867 16336.0 644.293091 21922.0 652.321716 87545.0 662.309937 1121465.0 663.313782 256059.0 664.324768 163553.0 679.32312 52072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109815 PEPMASS=841.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({[2-(2-furylmethyl)cyclohexyl]amino}methylene)-7-[8-({[2-(2-furylmethyl)cyc lohexyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphth yl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C52H60N2O8/c1-27(2)41-35-21-29(5)43(49(57)45(35)37(47(55)51(41)59)25-53-39-17-9-7-13-31(39)23-33-15-11-19-61-33)44-30(6)22-36-42(28(3)4)52(60)48(56)38(46(36)50(44)58)26-54-40-18-10-8-14-32(40)24-34-16-12-20-62-34/h11-12,15-16,19-22,25-28,31-32,39-40,53-54,57-60H,7-10,13-14,17-18,23-24H2,1-6H3/b37-25-,38-26- INCHIAUX=VNTAPYBNVBWZQH-MEDPLMNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109815 SCANS=7381 66.079437 5389.0 67.054611 38597.0 79.054581 21492.0 79.060272 5022.0 80.049652 11702.0 81.033752 1869345.0 81.070084 69587.0 83.049454 10385.0 84.04438 10599.0 87.927338 5346.0 91.054527 26234.0 93.069847 24447.0 95.049248 54349.0 95.085587 89871.0 96.080833 21834.0 97.088783 7406.0 98.09626 29431.0 100.075577 7096.0 107.085213 9867.0 117.069946 14008.0 118.646461 7181.0 119.085716 28422.0 121.101189 10706.0 129.988068 7390.0 133.101547 9861.0 134.09668 8117.0 135.116714 21414.0 145.101227 54227.0 150.127548 24524.0 150.795761 5983.0 161.095596 10355.0 162.104706 12442.0 162.127548 28640.0 163.111603 618702.0 176.105804 6693.0 178.12236 159918.0 179.128922 9766.0 180.138123 3453422.0 189.054611 22473.0 190.122879 35507.0 213.09111 32590.0 214.062515 28895.0 216.06575 10270.0 227.070374 22502.0 231.101624 38804.0 242.093994 59210.0 243.101456 145764.0 243.127167 8920.0 258.111969 177740.0 265.961121 6084.0 293.085754 5752.0 413.138977 6760.0 420.216583 82200.0 422.23111 10755.0 427.190979 9944.0 430.160797 24154.0 431.148071 41587.0 437.172974 7619.0 440.117432 8326.0 441.124603 52274.0 442.140289 11339.0 443.14624 46348.0 452.15036 6324.0 454.136658 7600.0 455.187775 13078.0 457.20163 40197.0 458.157623 48969.0 465.168518 12236.0 467.150909 38210.0 468.156494 132554.0 470.173615 38389.0 472.208801 23710.0 473.19516 297905.0 482.173065 84016.0 483.179443 2986190.0 484.180847 6931.0 485.193359 120399.0 498.185577 7863.0 499.193268 11104.0 500.205994 2335821.0 620.260803 9287.0 644.301331 77002.0 647.281494 20324.0 657.922058 8923.0 661.301758 46812.0 662.310547 10207008.0 666.741272 8720.0 824.719421 6661.0 841.440674 6723841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109816 PEPMASS=839.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-({[2-(2-furylmethyl)cyclohexyl]amino}methylene)-7-[8-({[2-(2-furylmethyl)cyc lohexyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphth yl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C52H60N2O8/c1-27(2)41-35-21-29(5)43(49(57)45(35)37(47(55)51(41)59)25-53-39-17-9-7-13-31(39)23-33-15-11-19-61-33)44-30(6)22-36-42(28(3)4)52(60)48(56)38(46(36)50(44)58)26-54-40-18-10-8-14-32(40)24-34-16-12-20-62-34/h11-12,15-16,19-22,25-28,31-32,39-40,53-54,57-60H,7-10,13-14,17-18,23-24H2,1-6H3/b37-25-,38-26- INCHIAUX=VNTAPYBNVBWZQH-MEDPLMNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109816 SCANS=7382 69.644249 3101.0 73.960663 4071.0 88.076874 3453.0 118.663002 4326.0 125.817993 4230.0 142.791763 3489.0 152.752853 3819.0 158.691025 3548.0 230.094559 6232.0 231.100327 4038.0 243.101486 18500.0 256.098358 41874.0 259.664886 3630.0 303.218842 7452.0 336.981415 3549.0 355.612305 3848.0 420.216766 15664.0 455.184326 4581.0 471.181183 47331.0 483.183075 60463.0 485.984955 4456.0 533.286133 4213.0 632.302795 20044.0 660.297119 251498.0 839.428406 945570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109817 PEPMASS=1053.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-2-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl oxy]-6-[(3,4,5-triacetyloxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy))methy l]-2H-3,4,5,6-tetrahydropyran-3-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3 INCHIAUX=SYDKOLLYPJCLPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109817 SCANS=7383 73.954803 10468.0 79.054413 22298.0 81.03373 808679.0 83.010612 99105.0 83.0494 6043954.0 85.028633 419971.0 91.054466 20738.0 93.070137 13991.0 95.049171 287162.0 97.028542 336938.0 97.064583 17309.0 99.044052 235138.0 101.059792 99193.0 103.054169 13974.0 107.048927 72216.0 109.028412 2407619.0 111.044029 11144508.0 119.049118 19366.0 121.026604 22352.0 121.064667 67238.0 123.043739 262312.0 125.022957 490229.0 125.059898 99238.0 127.038887 983480.0 129.054413 405550.0 131.010345 101954.0 131.048706 23527.0 133.026215 97182.0 133.06517 14060.0 133.605011 12533.0 135.043732 125949.0 137.023407 21914.0 137.06015 18497.0 139.03891 144192.0 141.054565 65152.0 145.065323 44240.0 147.005646 22115.0 147.04422 21990.0 147.080154 17216.0 149.020859 319737.0 149.059387 179550.0 151.038803 259936.0 153.05455 4582242.0 155.033829 156219.0 155.068909 11860.0 159.046417 12065.0 159.064972 19131.0 163.07576 69493.0 165.054031 98503.0 167.032867 136360.0 167.07016 21548.0 169.033951 23975.0 169.04953 485202.0 169.065491 16047.0 171.065033 377147.0 173.044586 24204.0 173.059891 75206.0 175.036545 185945.0 175.075378 18611.0 177.05278 519489.0 179.032745 18472.0 179.070663 12315.0 181.048889 16679.0 187.060074 49604.0 189.01683 11816.0 190.023788 13712.0 191.03154 249410.0 191.070663 165004.0 191.704269 18147.0 191.719131 14196.0 193.04715 1838214.0 195.065201 491410.0 197.044159 45158.0 201.054947 53154.0 203.069443 18386.0 207.063141 172445.0 209.04187 2536894.0 211.059769 52935.0 213.076096 101894.0 215.054535 26226.0 219.0298 15334.0 219.064896 555335.0 229.070908 78070.0 231.062286 20085.0 231.085327 11883.0 233.040237 19067.0 235.057373 742333.0 237.036819 75260.0 237.074356 491970.0 239.655228 13167.0 241.047806 15021.0 249.036652 14158.0 251.052429 99202.0 253.068253 424634.0 255.087738 44431.0 259.057159 124010.0 261.075928 83147.0 273.03952 27071.0 273.096191 137140.0 277.069092 16884.0 279.084961 150148.0 295.07843 984037.0 297.095703 47436.0 301.068359 156101.0 303.083069 43995.0 311.074921 47016.0 313.088867 593526.0 315.050873 81157.0 319.078522 453578.0 321.096771 61996.0 333.092438 124043.0 337.034576 22661.0 339.107422 48732.0 343.078827 23900.0 345.055115 118150.0 345.10321 19142.0 351.103302 17568.0 355.053619 21377.0 355.099548 145813.0 361.088593 1117504.0 363.10437 24420.0 366.033997 449341.0 375.105286 85820.0 377.118286 25964.0 379.041504 39601.0 379.099396 63424.0 380.052063 26353.0 381.112885 113712.0 387.069611 108260.0 393.113312 154236.0 399.127991 1066449.0 403.100372 282195.0 405.112518 162168.0 408.044403 708755.0 409.05368 107811.0 411.124969 27574.0 421.109497 2300559.0 422.057404 45809.0 423.067657 17675.0 435.071899 24172.0 435.123535 124959.0 439.118561 135558.0 441.139282 286139.0 450.054993 358579.0 451.061859 201426.0 453.080597 24932.0 463.119965 2714478.0 465.135284 229685.0 481.130737 7291810.0 492.067047 50937.0 493.073608 768002.0 495.152435 22953.0 501.152466 14483.0 523.141235 6855665.0 525.157959 49021.0 583.162598 21321852.0 584.163269 20248.0 933.198547 44232.0 971.255676 20527.0 993.224792 890009.0 1010.232239 144799.0 1011.232849 240894.0 1053.247925 64866876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109818 PEPMASS=1053.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-2-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl oxy]-6-[(3,4,5-triacetyloxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy))methy l]-2H-3,4,5,6-tetrahydropyran-3-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3 INCHIAUX=SYDKOLLYPJCLPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109818 SCANS=7384 81.028664 14741.0 81.033699 248236.0 83.010643 42646.0 83.049362 1844503.0 85.028557 105419.0 90.324448 8025.0 95.049187 87452.0 97.028351 110046.0 99.043831 69123.0 101.059807 12440.0 109.028419 725956.0 111.044006 3486318.0 117.01313 38376.0 121.026413 8007.0 121.064819 12821.0 123.043991 89021.0 123.553543 9187.0 125.023064 158126.0 125.059937 15087.0 127.038933 305222.0 129.054581 118244.0 131.010391 36969.0 133.026031 44991.0 134.364792 8293.0 135.043686 34287.0 139.038773 36325.0 141.054443 10155.0 147.005371 8976.0 147.080231 8985.0 149.020828 86250.0 149.059097 60270.0 151.038986 81263.0 153.05455 1417925.0 155.033401 60478.0 163.075089 13213.0 165.053818 12050.0 167.03331 45803.0 169.049652 147802.0 171.064926 111149.0 173.043564 9119.0 173.060074 13422.0 175.036758 51264.0 177.052841 139192.0 191.031326 86359.0 191.070129 31913.0 193.047058 550015.0 195.065155 139878.0 207.063095 57594.0 209.041855 793019.0 211.059616 15378.0 213.075668 32512.0 219.06488 156789.0 229.070297 14948.0 235.057266 227012.0 237.033798 26085.0 237.074081 158300.0 251.053284 14146.0 253.068649 127531.0 255.087173 8968.0 259.057678 44012.0 261.074982 18743.0 273.039001 8081.0 273.098206 17508.0 279.085663 33740.0 295.078674 277072.0 301.068726 41625.0 311.074554 10622.0 313.089111 156950.0 315.049011 16600.0 319.077667 145085.0 333.092346 17735.0 339.109436 14102.0 345.059265 40749.0 355.099762 44403.0 361.088928 357989.0 366.034637 139157.0 375.104187 32113.0 379.045624 10494.0 379.100616 16627.0 381.118439 31905.0 387.070557 34813.0 393.062225 10494.0 393.117126 53288.0 399.127991 297613.0 403.100189 73878.0 405.11557 67919.0 408.045013 222417.0 409.053131 38223.0 421.109955 740846.0 435.12439 44740.0 439.121338 32149.0 441.140167 75623.0 450.054993 121571.0 451.063751 59776.0 453.082275 11106.0 463.120453 838081.0 465.135284 80087.0 481.130981 2341682.0 493.074951 214202.0 523.141846 2180036.0 534.104797 10514.0 583.163086 7703161.0 584.164795 51866.0 933.206726 10186.0 971.250916 13713.0 993.227417 358609.0 1010.234802 76195.0 1011.233582 87728.0 1053.248291 30053976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109819 PEPMASS=1031.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-2-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl oxy]-6-[(3,4,5-triacetyloxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy))methy l]-2H-3,4,5,6-tetrahydropyran-3-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3 INCHIAUX=SYDKOLLYPJCLPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109819 SCANS=7385 71.454788 8273.0 78.584541 9004.0 79.457336 8958.0 81.033882 32858.0 83.049454 8797070.0 85.028664 73602.0 97.028793 11371.0 101.059731 71450.0 103.666908 8837.0 109.028038 69404.0 110.036301 14855.0 110.734489 8911.0 110.742912 10485.0 111.044083 18826500.0 118.664223 11442.0 127.038979 206583.0 129.054489 557441.0 152.566803 16436.0 153.054642 21939762.0 153.544785 15582.0 154.058685 19115.0 169.048599 14884.0 171.06517 1267311.0 192.684326 9208.0 213.075684 7445242.0 229.070435 36596.0 273.096527 14557800.0 289.090088 9151.0 303.048828 55494.0 345.059357 242834.0 387.06955 137672.0 429.080475 272385.0 435.247467 9065.0 471.019318 12731.0 471.092041 269700.0 513.105713 9725.0 561.181335 247772.0 743.182373 10356.0 821.195435 10806.0 834.602417 10662.0 1031.224487 63484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109820 PEPMASS=1031.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-2-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl oxy]-6-[(3,4,5-triacetyloxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy))methy l]-2H-3,4,5,6-tetrahydropyran-3-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3 INCHIAUX=SYDKOLLYPJCLPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109820 SCANS=7386 81.03421 9562.0 82.379967 6198.0 83.049454 2991887.0 84.495941 5980.0 85.02861 13068.0 101.059807 12156.0 104.245506 7485.0 109.028313 28676.0 111.044113 6529562.0 118.626534 8100.0 127.038803 73869.0 129.05452 129008.0 150.746277 7694.0 153.054718 7662219.0 171.065277 452273.0 213.075775 2512755.0 273.096771 5065070.0 287.824646 6934.0 303.050598 10529.0 345.060303 98209.0 387.071838 41800.0 429.08139 92780.0 471.092743 114159.0 554.502869 6203.0 561.182434 76154.0 703.203247 7326.0 1031.220581 27408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109821 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1C INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-11(6-10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DMQJNQLCWDQKSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109821 SCANS=7387 66.748421 3108.0 67.547997 2732.0 68.940643 3033.0 107.085297 6141.0 117.069847 4569.0 119.085403 6263.0 134.096481 67844.0 137.225693 3307.0 145.088806 60100.0 147.068222 17542.0 149.045441 4590.0 150.054474 5998.0 151.061813 14947.0 160.075485 15712.0 162.091476 22753.0 163.061569 5753.0 181.017731 270067.0 183.034042 5538.0 195.033569 1336539.0 213.044617 15430.0 222.170395 3927.0 223.028381 7171308.0 223.891907 4811.0 226.122147 3639.0 236.060852 5439.0 301.345245 4452.0 307.092072 3346.0 311.083923 5562.0 326.106262 50757.0 335.31131 3293.0 344.117126 561578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109822 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1C INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-11(6-10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DMQJNQLCWDQKSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109822 SCANS=7388 50.359501 2631.0 50.915722 2573.0 52.726212 2468.0 58.633881 2174.0 61.093239 2506.0 81.907883 2353.0 84.737106 2177.0 84.855301 2244.0 149.047012 196078.0 152.028442 3523.0 158.061417 30729.0 179.004791 3310.0 180.011414 213699.0 181.019089 63209.0 192.049561 15051.0 193.019089 12113.0 195.034973 43847.0 200.453537 2727.0 220.617828 2348.0 221.014481 23153.0 266.081207 2682.0 268.120941 30335.0 282.075897 2456.0 313.128571 2257.0 342.103241 360110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109823 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1C INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-11(6-10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DMQJNQLCWDQKSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109823 SCANS=7389 56.190861 3827.0 58.877529 3284.0 142.387192 3616.0 173.043396 53707.0 181.01767 47301.0 184.073776 13885.0 194.869415 3804.0 195.033554 209805.0 197.029114 21932.0 203.000534 3600.0 204.007523 270060.0 205.015305 5891.0 213.039505 31038.0 216.044144 7436.0 217.014847 34293.0 223.028336 957981.0 224.030396 25948.0 225.023895 138108.0 245.009933 174267.0 348.048187 8165.0 366.099365 11807267.0 370.255219 4144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109824 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1C INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-11(6-10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DMQJNQLCWDQKSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109824 SCANS=7390 55.715832 2868.0 75.501572 2824.0 82.408463 2975.0 104.301598 4053.0 117.738312 2959.0 125.751556 3059.0 137.186264 3346.0 149.046936 48053.0 158.062317 4345.0 180.011154 51682.0 181.019257 14573.0 185.422546 3524.0 195.034943 6787.0 221.014175 3885.0 268.12262 8525.0 342.103119 249777.0 342.270325 3090.0 457.145081 3059.0 572.520264 3142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109825 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(C)cc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)7-11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=LQADXQYMUZVVPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109825 SCANS=7391 71.672081 3058.0 73.938217 3498.0 90.381157 3541.0 104.262199 3559.0 107.085213 5698.0 117.069397 3826.0 119.085648 3391.0 130.064728 4447.0 134.096359 41500.0 137.045273 15515.0 144.079742 13177.0 145.088394 62626.0 147.067551 7158.0 151.06134 4763.0 160.075516 13611.0 162.090714 15609.0 175.060776 22185.0 180.999359 5660.0 181.01767 210925.0 195.033279 266666.0 197.049011 5336.0 209.012192 72717.0 209.048889 1332338.0 227.059464 6323.0 236.103424 12277.0 237.043655 7852166.0 237.990982 6116.0 238.01683 3669.0 250.075317 12321.0 276.34787 3583.0 325.099731 3647.0 340.121277 62772.0 358.132416 853822.0 376.917145 3451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109826 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(C)cc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)7-11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=LQADXQYMUZVVPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109826 SCANS=7392 60.361591 2514.0 72.029663 2518.0 84.99086 2893.0 93.04557 9725.0 104.291733 3044.0 115.560471 2455.0 135.031281 72530.0 158.061203 39888.0 163.062744 516814.0 166.044586 9886.0 170.229202 2549.0 179.003052 22620.0 179.057831 24407.0 192.049271 94212.0 194.026978 491026.0 195.03476 267441.0 207.034592 22350.0 209.050568 80845.0 209.072342 3056.0 235.029572 87615.0 237.877441 2783.0 254.103699 4099.0 282.136017 52252.0 313.111633 4608.0 356.11908 918319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109827 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(C)cc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)7-11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=LQADXQYMUZVVPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109827 SCANS=7393 66.251244 3024.0 69.260902 2743.0 82.438164 3079.0 83.158096 3592.0 92.362297 3752.0 104.265388 4290.0 111.311607 2903.0 119.624023 3375.0 187.058701 21354.0 196.385391 3105.0 216.044785 16107.0 217.016724 3213.0 218.023056 139637.0 227.05484 4912.0 231.029892 11413.0 259.025482 66241.0 378.194519 4081.0 380.114471 5655187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109828 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(C)cc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)7-11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=LQADXQYMUZVVPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109828 SCANS=7394 66.739227 3240.0 67.143257 3213.0 92.373901 3784.0 116.698212 3369.0 163.062653 22396.0 174.956177 3005.0 194.026718 32494.0 195.034531 7468.0 211.494171 3397.0 356.11908 125031.0 358.423737 3174.0 423.034637 4260.0 440.889282 3626.0 617.897827 3380.0 623.51001 3807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109829 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoscopoletin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)ccc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109829 SCANS=7395 50.467758 2725.0 58.14259 2358.0 64.072609 2464.0 74.826012 3107.0 104.285454 3344.0 105.033043 6676.0 117.957626 2856.0 122.036232 5049.0 133.02829 640121.0 133.564911 2586.0 137.059586 114200.0 146.973892 4110.0 149.059326 42449.0 150.03009 3245.0 165.054489 146096.0 169.989853 5447.0 178.025772 303999.0 193.049286 6072642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109830 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoscopoletin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)ccc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109830 SCANS=7396 58.577068 3022.0 61.011139 7011.0 75.225548 2963.0 79.021072 3138.0 82.269081 2917.0 84.959831 15164.0 89.038849 4077.0 92.361938 3397.0 105.033493 20089.0 107.959473 4845.0 117.033234 4342.0 122.03624 4954.0 125.001732 3465.0 133.028397 1152394.0 134.035934 7286.0 136.303619 4057.0 137.059662 194891.0 146.974304 7055.0 147.023132 11378.0 149.05954 71640.0 150.030411 7442.0 150.951111 19798.0 151.952347 27660.0 161.023483 12425.0 165.034698 16627.0 165.054672 269817.0 169.962494 7161.0 169.991089 5847.0 170.921692 3876.0 175.017776 3754.0 177.710754 3525.0 178.025986 552043.0 181.927933 3360.0 192.33989 3707.0 192.358551 13550.0 193.049515 10816944.0 193.743759 14926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109831 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoscopoletin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)ccc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109831 SCANS=7397 66.263527 2384.0 66.752991 2458.0 73.964218 2660.0 82.409897 3206.0 87.925278 3642.0 92.390007 3685.0 102.94854 35353.0 103.919769 10227.0 104.026779 42838.0 104.298187 2774.0 113.35305 2587.0 117.534393 2467.0 135.008179 3212.0 146.938461 20869.0 148.016327 106455.0 156.882797 2991.0 163.003784 3492.0 176.01123 2225195.0 180.005875 13983.0 185.409149 2578.0 190.998276 15651.0 191.034714 383415.0 212.085434 3649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109832 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoscopoletin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)ccc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109832 SCANS=7398 63.144482 2052.0 87.925209 12583.0 100.340469 2086.0 102.948738 121806.0 103.920097 24034.0 104.026649 3922.0 104.276939 2201.0 118.76062 2079.0 122.958504 2048.0 133.892365 2039.0 146.938309 74657.0 148.016464 25338.0 157.192474 2484.0 162.893219 2689.0 163.003036 3947.0 176.011307 783985.0 190.999908 4682.0 191.034821 147528.0 252.247498 2883.0 277.561829 2169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109833 PEPMASS=215.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoscopoletin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)ccc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109833 SCANS=7399 52.042309 2279.0 55.587879 1905.0 74.096481 11001.0 84.959518 8351.0 92.372383 3029.0 118.644768 2374.0 158.927582 3453.0 174.290619 2321.0 176.937958 4095.0 200.084702 2748.0 204.93306 3552.0 215.009872 2151.0 215.031906 15254.0 215.111511 203946.0 232.928497 2759.0 250.937225 3185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109834 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109834 SCANS=7400 58.995251 97763.0 61.040321 194461.0 66.077492 107226.0 97.010811 121955.0 97.039703 1599683.0 107.085342 113491.0 108.080833 129942.0 123.026199 1002904.0 125.041847 126526.0 139.057632 682907.0 143.027023 145158.0 147.17038 111379.0 150.091568 135243.0 158.010193 109195.0 166.06868 1405184.0 167.052505 1291325.0 184.079224 1034088.0 192.047791 214832.0 199.090057 1409184.0 209.074203 1784021.0 227.084961 70134424.0 245.095505 19616896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109835 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109835 SCANS=7401 52.430908 99812.0 61.040421 190454.0 97.010727 133757.0 97.040176 1329273.0 105.70282 100871.0 118.633362 109436.0 121.064949 123901.0 123.026657 783770.0 125.041397 167580.0 127.077599 109218.0 139.057724 505684.0 143.027802 124517.0 149.04274 182719.0 166.068726 1438648.0 167.052994 1394176.0 177.667282 101808.0 182.063858 169317.0 184.079544 883077.0 185.075027 107976.0 192.047424 600253.0 199.090302 1049345.0 209.074249 1502138.0 227.084885 71769104.0 245.095383 21527674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109836 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109836 SCANS=7402 55.95187 42762.0 68.050133 199027.0 68.964569 45537.0 74.006767 460106.0 82.749588 39047.0 85.054802 38040.0 92.372238 57426.0 92.641808 35576.0 95.025543 42237.0 111.044853 47457.0 120.081673 224104.0 122.097313 545764.0 139.058228 200831.0 146.96077 81263.0 153.103561 47362.0 154.086609 56037.0 156.084961 689379.0 165.10289 496130.0 166.087173 3339476.0 174.955444 362274.0 191.082016 59449.0 197.093307 222002.0 199.09079 1201048.0 200.074951 5756318.0 209.072495 70101.0 209.092987 903744.0 228.978333 36585.0 243.080795 33130828.0 244.077454 50408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109837 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109837 SCANS=7403 68.050293 347603.0 74.006889 760038.0 82.411186 102446.0 89.45237 95996.0 92.389076 110285.0 95.025269 112139.0 97.040657 137400.0 101.294891 81578.0 104.302177 100508.0 111.04525 115082.0 120.081802 413988.0 122.097862 793393.0 139.058701 406462.0 153.104004 152955.0 156.085815 1183232.0 165.102982 1156255.0 166.087387 5783746.0 191.082535 106337.0 197.093689 447896.0 199.09137 1935668.0 200.075302 9406759.0 209.093109 1578146.0 243.081085 55195092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109838 PEPMASS=267.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109838 SCANS=7404 51.00219 24017.0 51.84808 24063.0 84.384689 22657.0 116.10878 31277.0 118.623108 25315.0 119.390953 28790.0 144.521103 27210.0 267.077301 21300560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109839 PEPMASS=227.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109839 SCANS=7405 61.011108 9712.0 61.040161 72888.0 62.31728 7979.0 67.054573 40784.0 73.5644 9511.0 76.02166 34654.0 79.054642 22814.0 81.070099 19433.0 83.049141 12990.0 84.631683 8497.0 85.01075 13723.0 93.070099 12107.0 97.010933 64892.0 97.039726 443102.0 97.046852 15681.0 98.096336 19152.0 100.02137 34482.0 101.04174 12587.0 102.000427 10152.0 105.069862 69561.0 107.085258 13458.0 108.080994 19869.0 111.026558 20911.0 112.021423 10054.0 113.041786 45402.0 115.057007 39004.0 121.065071 16136.0 122.096367 18660.0 123.026527 189697.0 125.041763 40595.0 131.027374 11645.0 132.080765 10199.0 133.064529 18176.0 133.088638 12547.0 139.057541 166993.0 143.027328 44605.0 149.041855 78538.0 150.091629 57462.0 151.08667 56217.0 153.102539 11938.0 156.083771 19064.0 164.052475 15656.0 165.102036 16513.0 166.068405 333272.0 167.052597 317579.0 182.063522 21858.0 184.079239 285205.0 185.074203 50800.0 192.047928 108901.0 193.096878 40342.0 199.089981 304913.0 209.07431 390154.0 210.057968 16062.0 226.195862 11749.0 227.084869 19762068.0 227.977356 10583.0 237.816803 9138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109840 PEPMASS=227.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109840 SCANS=7406 61.040539 77134.0 64.970284 10463.0 67.05481 21469.0 76.022118 55819.0 79.05452 21048.0 81.070358 19419.0 85.011414 10651.0 86.006027 9568.0 97.011597 71312.0 97.040176 396279.0 97.065483 9545.0 98.096779 16026.0 100.021927 18901.0 101.042313 11403.0 105.070183 52177.0 107.08564 14390.0 108.080917 17887.0 111.026253 15476.0 111.108551 9983.0 113.042053 42447.0 115.057411 41718.0 121.065041 12427.0 122.096832 21208.0 122.633499 9845.0 123.026543 167437.0 125.041908 23322.0 131.026947 12903.0 133.064285 11545.0 133.088669 18686.0 138.038132 11860.0 139.057526 163816.0 143.027496 42573.0 149.041534 74820.0 150.091583 43729.0 151.086914 38838.0 153.101395 10178.0 155.026749 9058.0 156.084534 22857.0 166.068604 353887.0 167.052429 305960.0 182.062592 33354.0 184.079254 317116.0 184.096405 9904.0 185.074295 52865.0 192.047882 88028.0 193.09787 23707.0 199.090179 326868.0 203.938614 14388.0 209.074615 353122.0 210.058517 19587.0 226.201843 23393.0 227.084961 19165104.0 227.972168 37854.0 241.538422 11534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109841 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109841 SCANS=7407 66.778763 3149.0 74.00666 5716.0 82.391342 2705.0 92.366959 3072.0 115.561447 2570.0 118.641159 4228.0 122.097328 3380.0 132.933945 2643.0 135.508057 3223.0 156.085236 11408.0 165.103653 10451.0 166.087616 67662.0 167.367584 2862.0 168.484146 3002.0 172.591858 2973.0 192.162216 2829.0 199.091385 15531.0 200.07547 98744.0 209.09346 14265.0 243.081024 1726714.0 243.368851 2670.0 487.170013 35207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109842 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109842 SCANS=7408 57.100121 3886.0 65.998901 4593.0 74.006981 7725.0 75.620697 4245.0 85.919243 4247.0 92.389877 5401.0 106.903969 4817.0 122.097549 6947.0 156.085205 20032.0 165.102615 8721.0 166.087524 114327.0 185.413193 4662.0 197.093628 6895.0 199.091614 29937.0 200.075363 190917.0 209.093216 23823.0 212.192154 5346.0 212.212158 5057.0 243.081238 2831508.0 253.200684 4652.0 257.817993 4451.0 317.277008 4129.0 475.698303 4753.0 487.171906 41194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109843 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salicylate///Bismuth Subsalicylate///Salicylate-sodium///Q4499058///SALICYLATE///Salicylic acid///salicylate///Sodium salicylate///Trolamine salicylate///salicylic acid///Magnesium salicylate///Trisalicylate-choline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109843 SCANS=7409 51.538639 60662.0 65.67968 62911.0 68.284264 73794.0 82.402672 91045.0 93.034653 35161796.0 137.024521 10428034.0 157.970535 72170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109844 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salicylate///Bismuth Subsalicylate///Salicylate-sodium///Q4499058///SALICYLATE///Salicylic acid///salicylate///Sodium salicylate///Trolamine salicylate///salicylic acid///Magnesium salicylate///Trisalicylate-choline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109844 SCANS=7410 53.851009 46873.0 60.040051 47653.0 60.9603 44991.0 65.039352 75534.0 65.043427 44381.0 70.671921 45099.0 70.973358 48890.0 81.43412 43583.0 82.419197 45495.0 86.23159 48096.0 93.03463 31459138.0 99.256523 47437.0 122.49218 46780.0 126.736038 45223.0 136.233871 49965.0 136.89151 73997.0 137.024597 11389378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109845 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salicylate///Bismuth Subsalicylate///Salicylate-sodium///Q4499058///SALICYLATE///Salicylic acid///salicylate///Sodium salicylate///Trolamine salicylate///salicylic acid///Magnesium salicylate///Trisalicylate-choline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109845 SCANS=7411 72.039787 7189.0 79.894241 7547.0 90.966568 7572.0 93.034431 3885918.0 104.278183 8424.0 118.656212 8188.0 126.600616 8816.0 127.203537 7388.0 136.862656 9081.0 137.024139 1117181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109846 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-cyclopropyl-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}prop-2-en-1-o ne CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)C2CC2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C20H19NO5/c1-25-20-11-3-14(2-10-19(22)15-4-5-15)12-16(20)13-26-18-8-6-17(7-9-18)21(23)24/h2-3,6-12,15H,4-5,13H2,1H3/b10-2+ INCHIAUX=KFCBLCBBGIDWQJ-WTDSWWLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109846 SCANS=7412 55.018261 5772.0 69.033836 266365.0 71.04953 3086.0 79.054298 4890.0 79.24118 2970.0 82.404282 3369.0 88.435837 2766.0 91.054298 20602.0 92.384827 3467.0 95.048927 4211.0 104.29509 3187.0 105.069763 13417.0 107.049149 6145.0 115.054001 14944.0 117.069817 25882.0 119.049553 4540.0 119.085663 4400.0 121.064636 5508.0 128.061981 15185.0 129.069656 61434.0 131.085388 20085.0 136.222351 3500.0 141.069275 26662.0 142.077545 115101.0 143.085495 6080.0 144.056595 22000.0 144.093536 4654.0 145.064682 129799.0 145.100891 5770.0 146.072983 4831.0 147.080261 15186.0 152.034195 22178.0 152.06218 16790.0 153.069733 4725.0 154.077454 7354.0 155.085251 21289.0 156.093369 3379.0 157.064331 46726.0 157.101517 22893.0 158.072617 16799.0 159.080475 50066.0 159.116516 21230.0 161.059875 3590.0 165.069504 16245.0 166.079422 3215.0 167.085342 13824.0 169.06395 7192.0 169.100967 6854.0 170.072464 39158.0 171.079941 6382.0 172.088196 80487.0 173.059433 66420.0 173.095688 19185.0 174.066635 5296.0 175.075287 6016.0 183.079803 6607.0 184.087875 12638.0 185.095825 388231.0 187.075119 59670.0 187.111557 64247.0 197.096054 14358.0 200.083084 44004.0 203.106384 35738.0 213.102539 42763.0 215.1064 5154721.0 326.527893 2995.0 354.133148 36265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109847 PEPMASS=376.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-cyclopropyl-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}prop-2-en-1-o ne CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)C2CC2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C20H19NO5/c1-25-20-11-3-14(2-10-19(22)15-4-5-15)12-16(20)13-26-18-8-6-17(7-9-18)21(23)24/h2-3,6-12,15H,4-5,13H2,1H3/b10-2+ INCHIAUX=KFCBLCBBGIDWQJ-WTDSWWLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109847 SCANS=7413 58.89201 2582.0 79.960083 2460.0 82.404312 3049.0 104.296707 2394.0 118.659477 3555.0 136.218506 3102.0 148.027725 2628.0 155.729904 2571.0 184.25798 2733.0 215.107986 4245.0 330.121735 42526.0 351.816711 3060.0 376.114655 2448189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109848 PEPMASS=352.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-1-cyclopropyl-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}prop-2-en-1-o ne CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)C2CC2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C20H19NO5/c1-25-20-11-3-14(2-10-19(22)15-4-5-15)12-16(20)13-26-18-8-6-17(7-9-18)21(23)24/h2-3,6-12,15H,4-5,13H2,1H3/b10-2+ INCHIAUX=KFCBLCBBGIDWQJ-WTDSWWLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109848 SCANS=7414 64.075653 2324.0 66.758759 2533.0 73.970139 2589.0 76.182823 2905.0 77.267258 2550.0 81.844162 2365.0 82.416557 2299.0 86.335442 2128.0 92.397522 3198.0 111.264236 2508.0 123.476089 3205.0 126.887878 2586.0 137.301971 2251.0 178.020905 2685.0 208.109543 13650.0 286.16095 2520.0 290.09552 9541.0 320.092255 108607.0 328.094604 2423.0 352.119049 472677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109849 PEPMASS=437.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}methyl)-4-methoxybenzald ehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4cc(C=O)ccc4OC)CC3)c2c1 INCHI=InChI=1S/C25H28N2O5/c1-3-31-21-5-7-24-22(14-21)19(13-25(29)32-24)15-26-8-10-27(11-9-26)16-20-12-18(17-28)4-6-23(20)30-2/h4-7,12-14,17H,3,8-11,15-16H2,1-2H3 INCHIAUX=QKPSZJIIJYKERL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109849 SCANS=7415 53.038979 7485.0 62.76284 3275.0 64.220093 3149.0 65.038986 26910.0 67.054367 14933.0 77.038544 3536.0 83.060608 152005.0 84.068443 44322.0 85.076286 6119.0 91.054367 395195.0 93.069992 398247.0 95.049248 14185.0 97.075912 17010.0 106.041237 20404.0 109.065033 24659.0 119.049171 177620.0 119.058929 6126.0 121.06472 178361.0 124.051529 7817.0 134.036697 24413.0 137.059616 82961.0 137.070633 5344.0 147.055374 52563.0 148.590607 4246.0 149.059677 3508470.0 149.531708 3835.0 152.0466 30353.0 246.112457 3572.0 287.138672 144721.0 288.147308 24363.0 323.124786 5944.0 341.724731 4205.0 437.206665 5596622.0 439.57605 6537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109850 PEPMASS=459.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}methyl)-4-methoxybenzald ehyde CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4cc(C=O)ccc4OC)CC3)c2c1 INCHI=InChI=1S/C25H28N2O5/c1-3-31-21-5-7-24-22(14-21)19(13-25(29)32-24)15-26-8-10-27(11-9-26)16-20-12-18(17-28)4-6-23(20)30-2/h4-7,12-14,17H,3,8-11,15-16H2,1-2H3 INCHIAUX=QKPSZJIIJYKERL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109850 SCANS=7416 50.031811 2678.0 54.258011 3099.0 55.51075 2595.0 66.74044 3672.0 72.257896 3384.0 76.878479 3034.0 92.376038 2977.0 140.828995 2810.0 173.459015 2936.0 227.067169 5437.0 255.109421 17265.0 459.188446 4513248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109851 PEPMASS=280.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(pyrrolidinylsulfonyl)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(S(=O)(=O)N2CCCC2)cc1 INCHI=InChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+ INCHIAUX=HEVXYJIQQRXSEG-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109851 SCANS=7417 62.14135 3072.0 63.961971 89614.0 63.965851 3142.0 64.969879 86517.0 64.973602 4327.0 76.168709 2498.0 79.95694 3891.0 81.558693 2586.0 117.034378 2759.0 118.729752 3069.0 119.049942 3639.0 121.029442 19249.0 133.030106 11880.0 134.028336 1453337.0 153.891327 2673.0 165.002029 3153.0 166.009552 18891.0 167.017258 68581.0 185.444427 2625.0 197.999313 31267.0 236.075287 1135519.0 252.070068 6557.0 254.085098 11442.0 277.100891 6222.0 280.065063 1627002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109852 PEPMASS=282.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(pyrrolidinylsulfonyl)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(S(=O)(=O)N2CCCC2)cc1 INCHI=InChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+ INCHIAUX=HEVXYJIQQRXSEG-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109852 SCANS=7418 53.039051 19088.0 55.018341 3243.0 56.67482 3001.0 58.385139 2960.0 59.515629 2701.0 64.191193 3270.0 65.038918 18104.0 66.75058 3344.0 67.054581 58698.0 68.049782 6583.0 68.197029 2911.0 68.997704 4737.0 70.065422 2453710.0 71.073227 422248.0 72.080856 12529.0 77.038887 12724.0 79.054321 20271.0 81.033432 12390.0 89.038589 3281.0 91.054207 165869.0 92.391808 3185.0 95.048988 31955.0 99.008232 3600.0 103.053902 28541.0 104.298363 3322.0 105.033447 52006.0 106.04097 13469.0 107.048943 13097.0 109.028107 12001.0 109.064537 3226.0 119.048981 61320.0 121.362938 2870.0 123.044342 5018.0 129.033813 15066.0 131.049179 4202.0 134.02623 5329.0 147.043732 196466.0 151.039108 4986.0 163.038559 6347.0 165.040085 6043.0 165.054398 98721.0 175.049911 463076.0 211.005478 703587.0 229.015549 37874.0 240.031738 27955.0 280.852844 5160.0 282.078674 4640269.0 283.31015 4166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109853 PEPMASS=561.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(pyrrolidinylsulfonyl)phenyl]prop-2-enoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(S(=O)(=O)N2CCCC2)cc1 INCHI=InChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+ INCHIAUX=HEVXYJIQQRXSEG-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109853 SCANS=7419 53.280918 2394.0 58.702579 2833.0 63.96209 16829.0 64.969963 11932.0 67.738983 2908.0 73.969513 3766.0 82.417152 3745.0 108.633438 2728.0 133.029419 3232.0 134.028107 408618.0 136.2435 3782.0 167.017136 16159.0 194.08136 2660.0 197.998367 5666.0 236.05336 4259.0 236.074936 234908.0 280.064819 1315155.0 280.737854 2957.0 453.874542 2989.0 482.483521 3242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109854 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(OC)c1C(=O)O INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109854 SCANS=7420 53.03904 5630.0 55.935001 2710.0 61.5369 2673.0 62.01886 4799.0 74.582367 2750.0 77.038971 6557.0 79.021622 27602.0 79.054512 100949.0 79.881844 2609.0 81.070122 15610.0 84.959938 132268.0 86.955833 16593.0 86.963791 5067.0 91.05439 4159.0 92.025528 3402.0 94.041351 4982.0 95.049423 5174.0 102.970459 15574.0 105.033897 24859.0 107.012466 29738.0 107.04911 111994.0 109.064758 60673.0 114.48735 10593.0 114.986137 21389.0 119.085617 3815.0 121.101097 6882.0 122.036247 120353.0 123.492783 29155.0 123.991722 17004.0 125.059509 16806.0 128.950775 5768.0 133.028061 6663.0 135.04422 62999.0 135.054749 7265.0 137.011887 3988.0 137.059235 28401.0 144.987701 11507.0 147.116623 6213.0 150.031204 653645.0 150.951233 3802.0 157.943161 3288.0 164.046707 5936.0 164.506699 12528.0 165.054718 8798276.0 165.606522 5684.0 168.041641 540982.0 168.96109 10677.0 182.980408 4163.0 192.041336 19097.0 195.939255 3134.0 282.425293 3585.0 350.511566 3019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109855 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(OC)c1C(=O)O INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109855 SCANS=7421 56.942612 25915.0 60.030659 3905.0 61.010929 3717.0 64.223396 2991.0 66.726227 3351.0 68.870819 2888.0 72.937462 364320.0 79.021797 2888.0 79.054497 20441.0 84.9599 35337.0 88.932228 41253.0 89.93998 21360.0 90.947868 133515.0 95.808182 3335.0 99.947899 21604.0 102.947708 4595.0 102.970284 3366.0 104.257973 3568.0 106.942673 29267.0 107.013367 21613.0 107.04882 27414.0 107.950272 14822.0 108.958008 19366.0 109.064667 14064.0 112.956207 5971.0 113.963692 418131.0 117.958931 4441.0 118.942047 5221.0 122.036171 18576.0 123.080208 4136.0 124.952652 15561.0 125.960991 21547.0 130.487396 3704.0 130.96669 48436.0 131.974121 138293.0 135.044006 14237.0 136.173477 3948.0 137.011383 14938.0 137.05925 5705.0 141.958557 275348.0 148.977081 70795.0 150.031113 147593.0 150.957153 10800.0 154.990112 13774.0 155.974457 16545.0 159.006561 25561.0 159.969162 261883.0 160.009598 34343.0 164.507217 19233.0 165.054626 16346143.0 165.604401 22333.0 168.041687 65799.0 177.95491 6653.0 177.979599 4053.0 180.986389 3366.0 182.983795 29511.0 183.065125 410748.0 210.111084 3709.0 274.791931 3438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109856 PEPMASS=402.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(phenylcyclopropyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)c1 INCHI=InChI=1S/C25H23NO4/c1-29-21-14-19(15-22(16-21)30-2)23(27)17-8-10-18(11-9-17)24(28)26-25(12-13-25)20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,26,28) INCHIAUX=BWPQJVUSEOIQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109856 SCANS=7422 74.824249 2552.0 77.810913 3196.0 82.440063 2688.0 91.054382 33505.0 92.42205 3130.0 104.333488 3434.0 117.070053 3186.0 121.028511 24746.0 128.903763 3368.0 135.080566 5504.0 151.038406 4556.0 152.062469 7436.0 153.069778 34848.0 157.063766 3142.0 165.053833 30922.0 170.072495 3795.0 181.064667 20198.0 182.071625 4521.0 183.045258 3584.0 183.080139 4630.0 183.65274 3183.0 185.060059 3545.0 195.078934 4343.0 197.059097 32700.0 198.0672 39363.0 209.060242 5515.0 211.038544 118014.0 213.053818 32594.0 213.091644 12838.0 225.05452 16062.0 226.062012 314515.0 227.070312 39361.0 230.056992 55254.0 237.065445 51241.0 241.085403 196182.0 242.056747 96084.0 245.08107 16827.0 253.222305 4123.0 254.057327 50884.0 258.051331 6029.0 268.096222 5580.0 269.080292 5162455.0 273.075134 15908.0 279.074646 3526.0 402.168884 379830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109857 PEPMASS=424.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(phenylcyclopropyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)c1 INCHI=InChI=1S/C25H23NO4/c1-29-21-14-19(15-22(16-21)30-2)23(27)17-8-10-18(11-9-17)24(28)26-25(12-13-25)20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,26,28) INCHIAUX=BWPQJVUSEOIQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109857 SCANS=7423 57.551899 2532.0 60.48167 2562.0 66.323242 2487.0 66.774979 3056.0 66.779053 2231.0 81.317619 2438.0 85.023987 2709.0 86.767433 2937.0 92.42379 3156.0 104.336617 3803.0 200.414185 2739.0 211.243698 3227.0 424.15097 2349406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109858 PEPMASS=446.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(phenylcyclopropyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)c1 INCHI=InChI=1S/C25H23NO4/c1-29-21-14-19(15-22(16-21)30-2)23(27)17-8-10-18(11-9-17)24(28)26-25(12-13-25)20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,26,28) INCHIAUX=BWPQJVUSEOIQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109858 SCANS=7424 66.779984 2450.0 73.860023 2280.0 88.054558 2264.0 93.820297 2135.0 117.013931 2456.0 118.724907 2525.0 119.556519 2517.0 136.288956 2441.0 158.061356 5082.0 194.898926 2534.0 210.175598 2798.0 210.581314 3855.0 210.60141 4716.0 242.947754 2399.0 255.101349 4532.0 297.113434 12035.0 303.531616 2323.0 328.913605 2368.0 381.977325 4757.0 400.099854 3297.0 400.155548 77029.0 410.458832 2620.0 429.231445 2533.0 445.982056 2901.0 756.410217 2782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109859 PEPMASS=436.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(phenylcyclopropyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)c1 INCHI=InChI=1S/C25H23NO4/c1-29-21-14-19(15-22(16-21)30-2)23(27)17-8-10-18(11-9-17)24(28)26-25(12-13-25)20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,26,28) INCHIAUX=BWPQJVUSEOIQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109859 SCANS=7425 73.507011 2155.0 77.120987 2678.0 99.461037 2714.0 132.912155 2812.0 147.383606 2239.0 158.057312 2703.0 209.217194 12266.0 354.984406 2999.0 439.179352 2569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109860 PEPMASS=674.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:28051 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)OC2CCC3(C)C4CCC5C6(O)CC(O)C7(O)C(CN8CC(C)CCC8C7(C)O)C6(O)CC53OC24O)cc1OC INCHI=InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1 INCHIAUX=FVECELJHCSPHKY-YFUMOZOISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109860 SCANS=7426 58.540211 5621.0 82.389557 6711.0 84.080582 10592.0 85.726517 6006.0 97.428726 5505.0 98.096428 133351.0 109.064308 11235.0 110.089287 6622.0 110.096497 98046.0 112.111748 23710.0 112.571037 6432.0 124.111923 22307.0 126.091591 31288.0 126.127747 57070.0 128.106735 22972.0 136.111542 6686.0 137.119858 7669.0 138.091202 13425.0 138.127655 140729.0 141.404449 5280.0 150.127762 11966.0 152.107239 12280.0 154.12233 122770.0 157.956421 5640.0 161.120331 13616.0 162.127579 176356.0 163.135376 53111.0 164.143311 75067.0 165.054489 1282414.0 174.127731 31521.0 177.420746 6314.0 178.122787 26475.0 182.117645 9456.0 188.105576 6488.0 188.142776 63205.0 189.115524 7212.0 189.14888 6578.0 190.122421 32218.0 191.130875 11570.0 192.137497 28300.0 193.146103 33214.0 204.135239 8575.0 206.153641 14013.0 208.168869 88607.0 227.129059 7346.0 281.161682 12739.0 374.24939 7522.0 390.238892 8240.0 392.25943 41239.0 402.239349 52552.0 408.254303 10977.0 410.268738 39202.0 420.252411 298747.0 438.207703 11109.0 438.263092 676978.0 456.273529 2234501.0 468.748474 8000.0 474.284393 2263236.0 492.294861 1319899.0 511.384705 6530.0 584.299683 39252.0 592.329712 8343.0 602.310425 135169.0 620.206909 11783.0 620.32074 345140.0 638.331177 1005577.0 642.337219 7820.0 656.342285 1675942.0 659.33075 63860.0 669.862793 23817.0 674.3526 30542824.0 678.882385 30726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109861 PEPMASS=696.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:28051 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)OC2CCC3(C)C4CCC5C6(O)CC(O)C7(O)C(CN8CC(C)CCC8C7(C)O)C6(O)CC53OC24O)cc1OC INCHI=InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1 INCHIAUX=FVECELJHCSPHKY-YFUMOZOISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109861 SCANS=7427 60.527149 3895.0 66.730988 3765.0 75.417633 3135.0 189.25061 2924.0 246.537628 3504.0 254.821671 3129.0 356.692993 3424.0 474.28183 11801.0 493.522675 3858.0 514.276733 93581.0 696.334656 1193006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109862 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',5'-Dihydroxyacetophenone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3 INCHIAUX=WQXWIKCZNIGMAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109862 SCANS=7428 55.01852 3509.0 62.835602 2089.0 65.039291 108812.0 65.042976 4793.0 83.453873 2155.0 92.383636 2602.0 106.993057 23598.0 107.050323 186856.0 108.021561 11169.0 109.029533 211957.0 122.959572 2736.0 123.04509 2671.0 151.040222 1994001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109863 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',5'-Dihydroxyacetophenone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3 INCHIAUX=WQXWIKCZNIGMAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109863 SCANS=7429 54.00703 2292.0 56.96534 3247.0 70.942177 92896.0 70.958237 18606.0 73.924217 1709.0 73.951973 2734.0 79.054703 2287.0 88.952553 36644.0 88.968872 2877.0 93.069489 3356.0 95.085777 3935.0 97.064667 8922.0 100.509506 3053.0 106.96257 2391.0 107.085663 3138.0 109.064529 2603.0 109.101501 3313.0 111.044098 27688.0 111.968353 272952.0 111.984047 15100.0 113.96405 3380.0 118.04631 3718.0 119.951622 2181.0 125.05941 2228.0 129.978928 106533.0 130.01709 11513.0 135.11676 3027.0 138.026779 2758.0 143.602386 2277.0 150.383667 2121.0 152.99498 10109.0 153.054535 171718.0 153.127121 10991.0 185.385925 2500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109864 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',5'-Dihydroxyacetophenone CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3 INCHIAUX=WQXWIKCZNIGMAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109864 SCANS=7430 56.977409 2245.0 74.280037 1968.0 76.941727 2308.0 82.405602 2601.0 87.206177 1960.0 104.293823 2230.0 117.666901 2049.0 124.279518 2108.0 130.078323 2136.0 151.040237 89789.0 151.05336 3794.0 153.131821 1983.0 161.750412 1990.0 196.985352 4691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109865 PEPMASS=1224.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclosporine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-NFOUMSERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109865 SCANS=7431 85.416054 25786.0 92.359573 28270.0 95.603058 24550.0 100.111923 502963.0 123.090874 198039.0 125.067322 30484.0 128.105942 65359.0 136.113708 177998.0 137.068497 39534.0 140.068848 33779.0 143.231537 27650.0 151.084244 32767.0 156.100739 78696.0 157.096756 42941.0 166.14534 64358.0 168.09935 30513.0 171.148621 57496.0 181.130783 43456.0 182.116577 47949.0 191.078842 41844.0 192.133682 25185.0 193.092865 44509.0 193.129547 39406.0 197.089645 45266.0 199.142792 183804.0 207.10849 26517.0 209.201202 240936.0 210.122437 35410.0 210.148056 318507.0 216.852356 28699.0 221.126404 241884.0 224.163315 207543.0 235.141052 66041.0 236.135529 35748.0 238.151321 124316.0 239.135117 30270.0 249.121658 26301.0 250.152115 44003.0 252.167709 51407.0 263.171021 65290.0 264.167847 329216.0 268.125092 32926.0 270.180786 42173.0 273.158295 41944.0 277.187866 132487.0 281.155426 33988.0 287.882294 41891.0 287.912445 31798.0 291.677002 32446.0 291.706146 34305.0 292.162323 122691.0 292.19812 718318.0 294.181091 38720.0 298.211395 54658.0 302.185211 44115.0 305.194366 53487.0 308.232788 37448.0 310.173309 206480.0 318.177185 58005.0 320.154816 46101.0 320.194 72206.0 321.188049 203311.0 322.197418 59742.0 323.164886 48972.0 323.204041 1014287.0 324.188721 141955.0 333.188629 162642.0 334.209625 51952.0 335.204102 187939.0 336.211273 69972.0 338.204926 131681.0 346.207184 47821.0 347.203552 54680.0 348.22525 34472.0 349.21991 223407.0 350.171295 49363.0 351.237061 243411.0 354.274872 32067.0 359.203064 37079.0 360.224396 145736.0 362.237274 54674.0 363.190765 55967.0 363.240662 269358.0 373.223541 246785.0 375.273773 35133.0 377.251709 5082904.0 379.266815 188160.0 381.208313 37405.0 387.236511 188485.0 390.272766 40847.0 391.268585 660953.0 393.234253 43372.0 394.243927 42445.0 403.230591 350056.0 405.244598 191480.0 417.23938 33981.0 419.247742 275306.0 419.300079 309645.0 420.255341 74991.0 421.318909 64264.0 422.272308 160147.0 423.258881 468051.0 425.306732 27281.0 429.242889 56755.0 431.263977 51251.0 432.258545 257187.0 433.31424 200785.0 434.276367 61178.0 436.286896 530105.0 437.268433 304112.0 445.275757 49690.0 446.319397 240078.0 447.290192 190980.0 448.290222 1187164.0 450.30426 1523457.0 458.275055 72738.0 459.291229 157575.0 460.285187 266961.0 461.307465 328079.0 462.303802 200453.0 464.320862 147583.0 471.336121 136276.0 474.264557 60663.0 474.342957 62685.0 476.322815 470361.0 477.276794 65122.0 486.302582 296760.0 487.301605 151200.0 490.336761 3346155.0 492.353638 151189.0 494.299438 59034.0 504.352142 1902511.0 505.299561 60908.0 507.323242 187747.0 514.343201 59975.0 515.322693 40762.0 516.308777 263751.0 517.324158 64977.0 518.370361 2156717.0 519.330139 224212.0 528.311584 42661.0 530.332031 481187.0 531.360535 397721.0 532.346802 682965.0 533.343994 438980.0 535.360291 354766.0 536.339783 161595.0 541.332031 40067.0 542.35321 225192.0 543.362732 50102.0 546.359375 281663.0 547.359436 49572.0 549.372437 796087.0 555.385376 52538.0 557.345398 151638.0 558.356812 177696.0 559.352783 712546.0 560.365051 59634.0 561.372681 4738910.0 562.381714 64709.0 563.398254 232723.0 564.375732 143960.0 570.359741 844585.0 573.361938 143480.0 575.387878 6543006.0 576.344299 54991.0 577.402344 825306.0 585.371948 806391.0 586.376404 58104.0 587.350342 221244.0 588.348816 53864.0 589.404358 2321831.0 590.359253 45272.0 599.390015 359776.0 601.363342 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123578.0 768.502563 494918.0 769.511414 59213.0 770.515442 62594.0 771.522278 161511.0 772.530396 66447.0 773.523621 2911955.0 774.504395 145992.0 775.516907 58009.0 776.504211 71755.0 782.523193 250501.0 783.497437 71422.0 784.509949 219602.0 785.499817 190916.0 786.503479 190713.0 787.541748 4270411.0 788.507996 152282.0 789.538513 65531.0 797.512146 363333.0 798.569214 53400.0 799.524719 542615.0 800.512634 143411.0 801.52478 672211.0 802.518616 640632.0 803.56311 193832.0 811.52655 393480.0 813.525818 155809.0 814.545227 258028.0 815.571533 2760473.0 819.526917 120485.0 823.569031 66200.0 824.56958 130783.0 825.542603 71571.0 826.545471 66553.0 827.537537 260415.0 828.535583 163910.0 829.499878 243012.0 830.539001 689554.0 831.540466 57212.0 832.56189 7229188.0 833.555237 175067.0 839.536865 597994.0 840.533264 193751.0 841.556702 189302.0 842.551758 203312.0 843.549683 248604.0 844.558899 169581.0 846.574951 72391.0 853.589417 67871.0 855.561707 354906.0 856.553589 73132.0 857.562683 272763.0 858.569153 4797010.0 859.556824 139889.0 861.581726 69931.0 867.597168 61008.0 868.563477 214168.0 869.575012 119370.0 870.572205 196987.0 871.56781 74977.0 872.577637 173422.0 874.604858 732234.0 881.614319 434633.0 882.582703 168748.0 883.557129 67367.0 884.538513 233279.0 886.604675 2563199.0 887.585449 68264.0 889.578369 401386.0 895.598877 70024.0 896.591431 1009478.0 898.603455 91571.0 899.637512 535730.0 900.621033 564152.0 903.597351 865608.0 909.647766 409571.0 910.609436 137311.0 912.601807 202883.0 913.597534 171394.0 914.591736 221180.0 915.605591 59374.0 917.624878 256949.0 924.599609 387128.0 926.619263 549574.0 927.650391 319973.0 928.643127 945303.0 929.595459 133292.0 930.653137 274718.0 931.632935 209495.0 938.64325 65411.0 940.628479 210948.0 941.620789 135029.0 942.608521 420662.0 943.623108 121956.0 945.637512 498624.0 952.64679 148649.0 953.622009 49237.0 954.644592 263098.0 955.619019 175259.0 956.621704 260478.0 957.639221 793146.0 959.654968 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303958.0 1096.683472 51542.0 1097.731079 61972.0 1107.796509 371331.0 1108.733154 717111.0 1110.70813 49061.0 1112.739014 16924692.0 1113.717041 332776.0 1120.749146 136157.0 1121.762573 139218.0 1122.720825 73078.0 1125.767578 254843.0 1134.764893 52271.0 1136.729248 638320.0 1138.768799 188777.0 1152.806641 68165.0 1162.829102 167043.0 1167.793335 123908.0 1178.826172 2415380.0 1180.793945 210894.0 1196.829468 1932204.0 1206.817871 2764577.0 1207.846436 72713.0 1208.785278 286384.0 1209.843994 280301.0 1213.526245 164429.0 1213.885864 266273.0 1224.828247 359151488.0 1225.834106 6919439.0 1235.909668 229051.0 1236.273682 133775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109866 PEPMASS=601.928 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclosporine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-NFOUMSERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109866 SCANS=7432 84.0812 105439.0 86.096626 1907341.0 87.100067 20302.0 96.080803 82095.0 98.096878 32949.0 100.039307 3471438.0 100.075737 110231.0 100.112083 10203952.0 101.042953 34650.0 101.115433 325833.0 103.08667 24044.0 104.270142 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691.482849 23958.0 693.490723 1037450.0 694.488586 597417.0 695.491455 99731.0 705.066589 20233.0 708.499573 98677.0 711.508484 44332.0 736.530762 387171.0 737.534241 88219.0 750.546021 133636.0 751.545166 28835.0 764.542419 29955.0 779.540466 164451.0 780.543945 26231.0 788.566895 209687.0 789.562439 34365.0 802.575745 148462.0 806.57196 294219.0 807.570374 366833.0 808.565063 74543.0 817.55426 42394.0 821.585999 568052.0 822.575256 128221.0 835.566284 311967.0 836.564453 115104.0 863.637817 217933.0 864.634705 37215.0 866.607605 133963.0 901.647705 120410.0 902.646729 63343.0 906.637939 1215699.0 907.642029 281225.0 915.667725 42589.0 919.664062 162740.0 920.654968 34713.0 933.67572 435198.0 934.671326 1094157.0 935.674866 260737.0 944.648132 72105.0 948.63678 76638.0 960.645691 85061.0 961.643677 22869.0 962.664734 112819.0 963.647949 20291.0 976.688293 23821.0 979.68866 97116.0 980.687073 24456.0 1028.750122 41658.0 1029.759399 26395.0 1071.755981 31912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109867 PEPMASS=1200.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cyclosporine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-NFOUMSERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109867 SCANS=7433 84.00898 96541.0 84.045113 49724.0 87.056282 313500.0 88.040192 272973.0 95.04995 17668.0 97.040657 376394.0 98.02475 172838.0 98.06102 25896.0 98.097328 22590.0 99.056137 74310.0 99.081123 21624.0 100.076653 87476.0 101.072052 1367340.0 110.024933 42875.0 110.097214 77912.0 111.019852 30596.0 111.056053 80223.0 112.02784 159759.0 112.040131 92185.0 112.076767 190752.0 113.035637 185033.0 113.072021 210091.0 114.092598 93190.0 115.040039 11980.0 115.07885 19119.0 115.087723 449022.0 116.071632 18215.0 123.056549 16029.0 124.040321 387202.0 125.035667 178558.0 125.071854 92635.0 126.043266 95378.0 126.056023 61683.0 126.092369 212433.0 127.051323 488724.0 127.087532 121990.0 128.07135 29065.0 128.108154 63248.0 129.103394 395767.0 130.087189 256921.0 137.072159 27191.0 138.043823 18042.0 138.092361 12794.0 139.051376 162487.0 139.087646 68031.0 140.059982 30449.0 140.071472 77255.0 140.108185 158057.0 141.066986 575412.0 141.10257 44132.0 143.118912 3054778.0 144.102905 1082318.0 150.128082 12968.0 151.087296 20698.0 152.071457 86736.0 152.095245 12814.0 153.030731 24465.0 153.066986 211645.0 153.103271 252962.0 154.074646 319088.0 154.087662 149110.0 154.123474 13813.0 155.082611 2921699.0 155.118958 80143.0 157.134506 1112999.0 165.103149 78340.0 166.086823 128795.0 167.082642 235934.0 167.118683 55525.0 168.09021 57853.0 168.103745 25668.0 169.0625 17718.0 169.098083 773813.0 169.134232 136928.0 171.114517 24187.0 171.150131 27846.0 172.10907 586655.0 179.11937 73738.0 180.103775 212436.0 181.098007 218913.0 181.135254 17972.0 182.068985 13822.0 182.103668 199194.0 182.119446 102348.0 182.154892 180832.0 183.076996 24367.0 183.095154 24221.0 183.113754 752649.0 185.129807 13787.0 186.124741 2437253.0 193.134995 23521.0 194.118851 69613.0 195.113922 73707.0 195.151062 15896.0 196.086716 13804.0 196.14679 19032.0 196.169815 26116.0 197.129471 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268.166931 451668.0 268.199585 21862.0 270.218567 255014.0 281.198273 30318.0 282.182373 1016918.0 283.225861 19692.0 284.198608 27340.0 284.234283 695246.0 285.193298 164946.0 285.687927 16668.0 286.178009 21468.0 292.203552 173924.0 298.211304 18316.0 298.250519 45197.0 299.208862 1092628.0 303.408539 63084.0 303.450256 39419.0 305.609589 13915.0 306.216644 12889.0 310.213745 684552.0 313.225861 25617.0 313.805115 13685.0 324.231293 88414.0 324.266754 13356.0 325.188843 27328.0 326.281891 223331.0 327.240295 109474.0 328.226044 69979.0 335.246155 61148.0 338.246063 23196.0 339.205444 14241.0 351.277313 146247.0 352.262115 87280.0 353.220032 26499.0 366.278442 18752.0 369.286926 445906.0 370.245026 13754.0 379.304443 14559.0 395.265747 184147.0 395.307892 11535.0 397.318787 105710.0 411.334045 174333.0 412.294067 13712.0 426.308167 218298.0 437.315247 113719.0 441.307617 57685.0 452.288391 50436.0 482.371307 18022.0 496.38855 143295.0 508.350647 740534.0 516.214294 12330.0 522.370789 21742.0 525.381409 16208.0 553.408081 216502.0 564.410889 27714.0 565.375793 92904.0 577.40918 23034.0 579.386169 112315.0 593.408875 61263.0 605.360168 17024.0 609.472534 69225.0 621.427979 12850.0 635.452759 30506.0 653.453064 39860.0 662.49823 45489.0 664.440308 442588.0 666.493042 216036.0 680.509338 261194.0 706.484924 179656.0 735.482239 55255.0 737.531616 343353.0 791.543762 48672.0 821.651978 15955.0 822.588318 119870.0 836.598083 57061.0 862.578613 311972.0 879.633118 67127.0 890.605042 160931.0 893.620544 4651930.0 932.657166 1523612.0 943.638672 25149.0 961.650452 54426.0 963.701721 382022.0 1045.704712 17765.0 1061.697998 267092.0 1070.744873 121608.0 1073.717407 81846.0 1079.424316 21108.0 1088.747559 58563816.0 1098.172241 22451.0 1185.812988 22640.0 1200.835571 24986342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109868 PEPMASS=1246.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cyclosporine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-NFOUMSERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109868 SCANS=7434 87.055389 49221.0 88.039467 47293.0 96.608688 8419.0 97.03981 45416.0 98.024803 25744.0 100.076447 15599.0 101.072067 251770.0 109.818298 8219.0 110.096474 17688.0 112.027519 16363.0 112.075928 50717.0 112.985298 13931.0 113.035316 24035.0 113.071426 22685.0 114.091522 9652.0 115.087753 73522.0 124.040222 90026.0 125.034721 39713.0 125.070992 14338.0 126.04245 9492.0 126.091248 38020.0 127.051773 86730.0 129.103516 73688.0 130.086792 17314.0 139.050644 15807.0 140.107086 15657.0 141.066666 116770.0 143.118988 579608.0 144.103012 204213.0 151.917328 9941.0 152.070648 14920.0 153.065826 43025.0 153.102402 19015.0 154.073898 62825.0 154.086456 32678.0 155.082748 697058.0 155.118057 11968.0 157.134827 197746.0 165.10199 12551.0 166.08638 21906.0 167.081467 54608.0 169.098541 193576.0 169.133453 13234.0 172.109146 129738.0 180.102432 39371.0 181.097992 47702.0 182.104385 20948.0 182.11998 11494.0 182.154312 49780.0 183.113602 171274.0 186.125061 473986.0 194.118164 9427.0 195.11322 12451.0 197.129715 1263894.0 197.163223 62239.0 198.088333 12746.0 198.183426 8727.0 200.14061 75499.0 207.149399 55415.0 208.132965 55099.0 209.091843 12979.0 209.235641 8440.0 210.149765 82435.0 211.145874 9672.0 214.155045 58120.0 215.139481 16286.0 222.149429 42954.0 223.144226 9013.0 224.165604 53127.0 225.161179 225539.0 226.119812 114557.0 227.174103 11295.0 228.172256 90370.0 239.139572 11624.0 239.175293 116929.0 240.171982 67459.0 242.186447 52266.0 243.170578 56717.0 253.19101 49436.0 255.206863 13188.0 256.174438 14946.0 256.203308 405685.0 257.162323 136509.0 257.187531 22635.0 268.166718 119542.0 270.218567 71081.0 282.182831 212655.0 284.234283 166501.0 285.192322 45099.0 292.202057 50163.0 299.208984 273471.0 310.213867 148263.0 324.227753 16349.0 326.280151 71575.0 327.237915 12720.0 328.223816 10983.0 351.276337 22483.0 352.260712 18506.0 365.214325 9061.0 369.288177 109628.0 395.26532 56548.0 397.312408 27495.0 411.333496 57889.0 426.308899 73852.0 437.314972 17106.0 441.306183 15121.0 496.387299 53155.0 508.350494 151637.0 553.407104 102048.0 565.376587 12197.0 579.388123 18034.0 635.455688 13951.0 664.439453 66156.0 666.491943 57127.0 680.513062 57921.0 706.483948 48819.0 737.532288 56775.0 822.586304 18779.0 862.577698 20528.0 893.620728 613957.0 932.65387 167475.0 963.702698 52347.0 1060.642212 12215.0 1061.706055 38466.0 1070.727661 12153.0 1073.71814 15992.0 1088.747314 16442941.0 1098.223022 12976.0 1200.835938 12596365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109869 PEPMASS=479.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-[N-(1-carboxy-2-phenylethyl)carbamoyl]-2,5-dimethyl(3-furyl)}carbonylami no)-3-phenylpropanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(C)c(C(O)=NC(Cc2ccccc2)C(=O)O)c1C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H26N2O7/c1-15-21(23(29)27-19(25(31)32)13-17-9-5-3-6-10-17)22(16(2)35-15)24(30)28-20(26(33)34)14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=BSFAJVATOJUORE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109869 SCANS=7435 59.717319 15187.0 64.5289 16200.0 67.630814 14978.0 68.150597 17796.0 68.447067 21596.0 82.40918 24606.0 83.035606 14808.0 84.812042 14244.0 90.825813 17150.0 103.054176 800234.0 103.061897 34758.0 103.167969 17143.0 104.296448 22283.0 107.049004 91810.0 120.080818 369563.0 123.044144 26042.0 131.049179 549567.0 135.608566 17189.0 138.666199 17271.0 148.039322 1781386.0 149.059784 116205.0 151.038666 32426.0 166.049973 33979.0 166.085983 94677.0 167.034042 264240.0 185.043808 27919.0 194.096481 35997.0 196.060059 72376.0 204.080826 24064.0 207.067841 1990242.0 208.075745 598140.0 208.095169 32992.0 208.114441 38625.0 221.084747 25015.0 222.091461 518735.0 223.07428 76424.0 224.10733 32784.0 225.091324 30104.0 226.085632 23725.0 232.075134 268994.0 239.070038 32913.0 240.101028 407001.0 241.085831 212207.0 249.078339 25023.0 250.086151 10275894.0 251.07045 95844.0 268.096649 44123744.0 278.079926 23992.0 286.107086 655888.0 296.0914 1664498.0 314.101929 14606056.0 332.112305 242223.0 415.161499 29506.0 433.175293 2538730.0 461.170349 1401868.0 479.181213 30572276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109870 PEPMASS=477.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({4-[N-(1-carboxy-2-phenylethyl)carbamoyl]-2,5-dimethyl(3-furyl)}carbonylami no)-3-phenylpropanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(C)c(C(O)=NC(Cc2ccccc2)C(=O)O)c1C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H26N2O7/c1-15-21(23(29)27-19(25(31)32)13-17-9-5-3-6-10-17)22(16(2)35-15)24(30)28-20(26(33)34)14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=BSFAJVATOJUORE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109870 SCANS=7436 58.029289 19966.0 58.264259 12178.0 59.01329 21883.0 72.008789 184708.0 80.02652 21200.0 83.693069 13891.0 91.055183 161957.0 93.034302 65763.0 94.029701 22107.0 95.050148 1798736.0 96.045441 235258.0 98.024208 28906.0 108.045059 59209.0 110.024689 56639.0 116.050461 214800.0 118.066109 455086.0 118.688477 16364.0 119.049911 15295.0 120.045357 991612.0 122.025284 22617.0 122.061081 115545.0 123.032379 230341.0 123.044678 72735.0 124.040154 15061.0 132.045212 52648.0 135.645569 16116.0 136.039841 27234.0 137.04805 69269.0 138.055923 2511294.0 139.02774 13586.0 139.041946 20880.0 139.051147 424243.0 146.061005 151144.0 147.045029 1538613.0 149.047928 70538.0 150.019241 111227.0 150.05603 136023.0 151.050995 18392.0 151.063904 17418.0 162.020355 16795.0 162.055649 64883.0 162.091583 20811.0 163.051071 173768.0 164.035355 106694.0 164.071548 3121568.0 166.01355 20843.0 176.034912 110512.0 177.042908 3321381.0 180.029526 31702.0 180.05394 55082.0 181.061661 1520015.0 182.045898 285607.0 182.062286 26781.0 182.096161 27832.0 183.029343 16104.0 183.080795 20010.0 190.050842 521859.0 190.085709 15701.0 191.893875 14429.0 197.09639 61536.0 198.091202 15779.0 200.108093 130039.0 207.878311 90859.0 224.108185 669577.0 226.087311 58642.0 227.094971 1747246.0 228.102448 20598.0 239.093979 29654.0 240.102036 61826.0 242.119049 1507461.0 243.113556 1043966.0 244.097351 19737.0 250.08876 14685.0 250.122803 32263.0 252.101608 34994.0 254.12001 17858.0 255.078217 56939.0 255.114502 20808.0 261.103546 16076.0 267.113678 404041.0 268.097534 1127433.0 269.100952 24051.0 269.131897 31386.0 270.109863 88525.0 279.113434 141857.0 284.115204 20915.0 285.124176 1987260.0 286.108246 76942.0 299.115509 62175.0 302.444641 12932.0 303.247772 53481.0 311.14032 24588.0 312.087616 3425982.0 314.103394 64808.0 329.113892 196390.0 330.096008 109805.0 331.10556 18522.0 344.165588 17799.0 347.174744 22580.0 359.139679 73384.0 371.176575 157255.0 374.163849 289389.0 389.100098 20383.0 389.187714 633186.0 415.166138 2466505.0 433.176697 2165286.0 433.247864 16849.0 459.156158 443660.0 460.353394 15885.0 474.454742 33864.0 477.16684 40866336.0 479.904175 62103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109871 PEPMASS=501.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-[N-(1-carboxy-2-phenylethyl)carbamoyl]-2,5-dimethyl(3-furyl)}carbonylami no)-3-phenylpropanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(C)c(C(O)=NC(Cc2ccccc2)C(=O)O)c1C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H26N2O7/c1-15-21(23(29)27-19(25(31)32)13-17-9-5-3-6-10-17)22(16(2)35-15)24(30)28-20(26(33)34)14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=BSFAJVATOJUORE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109871 SCANS=7437 65.120216 2953.0 73.964447 3155.0 120.08017 4426.0 142.062027 14517.0 188.031326 7491.0 188.068207 199404.0 188.997284 4202.0 189.015854 109909.0 196.390839 3375.0 206.042267 5975.0 207.026382 344445.0 210.213913 5193.0 250.085663 5178.0 268.095642 23235.0 301.450195 3649.0 308.088013 23593.0 336.083008 13817.0 353.110779 6159.0 354.094482 755834.0 501.163208 5250313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109872 PEPMASS=955.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({4-[N-(1-carboxy-2-phenylethyl)carbamoyl]-2,5-dimethyl(3-furyl)}carbonylami no)-3-phenylpropanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(C)c(C(O)=NC(Cc2ccccc2)C(=O)O)c1C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H26N2O7/c1-15-21(23(29)27-19(25(31)32)13-17-9-5-3-6-10-17)22(16(2)35-15)24(30)28-20(26(33)34)14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=BSFAJVATOJUORE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109872 SCANS=7438 70.315819 4484.0 72.008621 4219.0 78.560928 4887.0 80.378212 3852.0 86.686096 4542.0 95.050163 53850.0 104.320679 4707.0 115.329002 4498.0 116.049896 4168.0 118.066238 18932.0 120.045761 37452.0 120.47477 3996.0 136.257294 4973.0 138.056061 93380.0 139.051178 7238.0 147.045258 62423.0 154.075104 4812.0 160.208206 4171.0 163.050751 6398.0 164.036377 4523.0 164.071533 114585.0 177.04306 116916.0 181.061798 89191.0 205.409149 4254.0 224.108063 26342.0 227.094772 56104.0 242.118896 98309.0 243.090164 4494.0 243.112839 40085.0 252.103195 4727.0 267.113434 15562.0 268.097473 41398.0 285.125214 43339.0 312.087891 71008.0 316.624237 4708.0 329.110748 6117.0 374.16153 5812.0 415.166199 53099.0 433.178955 31584.0 459.154114 10198.0 477.166595 3216195.0 628.808044 6120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109873 PEPMASS=179.167 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208440 CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C INCHI=InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21?,22?,23-,24-/m0/s1 INCHIAUX=GPLGAQQQNWMVMM-AKTKCBSVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109873 SCANS=7439 50.622349 2447.0 54.386108 2506.0 55.054581 5970.0 57.070381 4262.0 58.06554 57370.0 67.054626 36613.0 69.066307 5629.0 69.070213 108229.0 72.08107 3433.0 78.66761 2795.0 79.054466 12452.0 81.069977 36001.0 83.085579 15931.0 83.747726 2698.0 93.06987 16216.0 95.085541 17636.0 95.583076 4529.0 102.94767 4440.0 104.293617 3841.0 105.069557 2873.0 107.085518 68525.0 108.093071 13482.0 109.222137 2810.0 114.590912 41981.0 115.598671 99727.0 115.607674 3824.0 116.100082 5266.0 121.598686 133949.0 122.100327 18343.0 122.606483 136866.0 123.108017 13255.0 128.606522 686190.0 129.108231 77932.0 129.614304 17886.0 134.606491 12249.0 135.116455 3639.0 135.61441 476592.0 136.116196 56407.0 140.95079 4116.0 142.622131 27579.0 147.116516 5931.0 155.629913 4577.0 155.974594 34567.0 156.637833 2354127.0 157.139389 393604.0 157.160843 4290.0 159.116714 6054.0 161.13205 6704.0 163.627014 3734.0 174.984833 3606.0 179.064438 27869.0 179.166656 2593232.0 179.668228 501247.0 187.148514 3873.0 192.174973 3494.0 204.172607 4121.0 205.182251 13231.0 206.189926 69138.0 218.189926 14979.0 220.205582 3527.0 230.18956 30071.0 231.19545 3946.0 232.205276 30929.0 233.208694 3483.0 242.189957 38356.0 244.205399 140439.0 245.208832 20490.0 246.221649 27036.0 256.204956 12353.0 258.192017 3548.0 258.221344 80776.0 259.224854 4869.0 265.227539 2812.0 269.226044 28399.0 270.221161 66206.0 271.225616 3983.0 300.26828 60454.0 301.273193 3732.0 312.267731 767692.0 313.270721 128679.0 314.283173 7091.0 347.279144 3293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109874 PEPMASS=357.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208440 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C INCHI=InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21?,22?,23-,24-/m0/s1 INCHIAUX=GPLGAQQQNWMVMM-AKTKCBSVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109874 SCANS=7440 52.886791 3124.0 59.721779 2555.0 72.081093 17097.0 84.06179 3697.0 84.080994 6413.0 92.378304 3508.0 104.287483 2802.0 109.100929 11805.0 117.74736 2819.0 121.100891 6557.0 133.10144 5223.0 135.116562 16949.0 147.116318 21037.0 159.116241 33928.0 161.132462 30001.0 173.132339 13682.0 181.748245 3261.0 187.148621 26688.0 201.16301 2984.0 213.163025 4875.0 269.225677 95521.0 312.267761 390808.0 357.325836 4273459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109875 PEPMASS=331.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-car bonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O4/c17-9-3-1-2-8(4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=IXOMHPDEPRMKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109875 SCANS=7441 55.017712 17640.0 67.018188 22147.0 83.012123 17250.0 88.193443 2798.0 92.371742 3255.0 95.011841 4019.0 96.981239 2580.0 97.319153 2589.0 98.983543 4907.0 101.022453 6623.0 130.862625 2489.0 138.993286 12666.0 152.060959 2977.0 163.029633 3342.0 167.072495 4327.0 174.00946 19457.0 175.029984 3229.0 176.988251 3927.0 177.057388 5551.0 179.072128 3548.0 184.051392 16301.0 188.023788 2848.0 190.004623 4396.0 190.039505 2869.0 191.024811 17152.0 200.023529 3799.0 202.040131 4612.0 204.020523 5386.0 209.04631 18043.0 212.02446 4029.0 213.053314 16595.0 214.004669 11148.0 214.040649 13071.0 215.025482 3803.0 216.020477 25545.0 217.998657 5072.0 219.017365 19389.0 220.027237 15601.0 223.061234 4441.0 226.500977 3121.0 228.021484 4609.0 229.013184 4077.0 229.999695 40127.0 230.036789 20319.0 230.0578 5841.0 231.031723 43257.0 235.062424 9259.0 240.020767 34585.0 242.036652 46338.0 244.015656 37020.0 247.01152 4643.0 248.022186 39961.0 251.057358 4031.0 255.031052 17557.0 256.014557 4676.0 257.022491 41585.0 257.048798 10064.0 258.031189 70668.0 259.039795 4360.0 260.047302 5976.0 261.033752 14128.0 265.026459 31728.0 266.033264 107735.0 267.031952 5664.0 268.014557 14189.0 270.030182 16590.0 272.012451 3067.0 273.042725 4765.0 279.052307 39579.0 285.045898 20922.0 286.02597 904176.0 288.040741 13809.0 296.010071 17780.0 313.037567 55475.0 314.021088 47127.0 331.047516 2691046.0 344.117859 2757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109876 PEPMASS=329.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-car bonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O4/c17-9-3-1-2-8(4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=IXOMHPDEPRMKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109876 SCANS=7442 59.5214 2638.0 65.014099 2629957.0 68.013687 3683.0 68.699661 2804.0 73.965103 3245.0 80.213348 2407.0 85.983643 2578.0 90.933418 4895.0 95.013702 11257.0 99.253937 2576.0 108.009117 12059.0 122.024719 12136.0 131.472687 2763.0 192.929108 9370.0 201.022614 37779.0 206.001892 10344.0 217.01622 3537.0 220.017258 4348.0 221.001633 23790.0 229.017792 4137.0 231.031586 4294.0 248.011765 10881.0 260.012482 3979.0 271.731659 3180.0 302.022705 130101.0 311.023773 5916.0 328.980743 2662.0 329.036133 58522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109877 PEPMASS=659.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-car bonitrile CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O4/c17-9-3-1-2-8(4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=IXOMHPDEPRMKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109877 SCANS=7443 58.73243 2603.0 63.498119 2527.0 65.014214 168760.0 66.898987 2986.0 130.711441 3571.0 133.3405 2651.0 195.096939 2999.0 300.620636 3207.0 302.023926 21370.0 329.033539 83714.0 367.61615 3340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109878 PEPMASS=451.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 10-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,10-dihydrobenzo[g]pteridin e-8-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc3c(O)nc(=O)nc-3n(CCc3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C23H22N4O6/c1-4-33-22(29)14-6-7-15-16(12-14)27(20-19(24-15)21(28)26-23(30)25-20)10-9-13-5-8-17(31-2)18(11-13)32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,28,30) INCHIAUX=IWJMNCANMKFONX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109878 SCANS=7444 53.984589 3311.0 57.033581 4002.0 61.533531 3264.0 62.692101 3315.0 71.192886 3830.0 79.054459 47917.0 82.411377 3562.0 91.054367 17111.0 103.054192 43848.0 105.06974 217596.0 107.048882 13871.0 107.08519 6708.0 109.064667 4901.0 109.722809 3256.0 116.209549 3099.0 118.040657 18055.0 119.048889 15040.0 120.056953 23523.0 121.064613 34654.0 122.072617 7454.0 131.048279 4939.0 133.064545 204263.0 134.072418 91811.0 135.04364 44980.0 135.080109 98648.0 137.059387 4815.0 137.096191 6795.0 149.059296 13269.0 150.067307 1064568.0 151.075119 6253.0 164.083023 4737.0 165.090744 6933886.0 257.306274 3988.0 287.078217 8203.0 324.356964 4092.0 371.407013 3841.0 451.159912 2613622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109879 PEPMASS=449.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 10-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,10-dihydrobenzo[g]pteridin e-8-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc3c(O)nc(=O)nc-3n(CCc3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C23H22N4O6/c1-4-33-22(29)14-6-7-15-16(12-14)27(20-19(24-15)21(28)26-23(30)25-20)10-9-13-5-8-17(31-2)18(11-13)32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,28,30) INCHIAUX=IWJMNCANMKFONX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109879 SCANS=7445 59.867741 3297.0 65.173264 2763.0 70.419258 2234.0 82.692139 3080.0 97.980476 2722.0 104.314499 3150.0 111.015549 2637.0 112.985741 3215.0 154.973724 14022.0 170.696655 2982.0 179.877731 2806.0 185.453583 2679.0 210.000198 10127.0 210.108734 2571.0 223.351044 2989.0 242.05806 4322.0 285.062775 130302.0 432.450073 2927.0 449.146729 1540575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109880 PEPMASS=473.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 10-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,10-dihydrobenzo[g]pteridin e-8-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc3c(O)nc(=O)nc-3n(CCc3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C23H22N4O6/c1-4-33-22(29)14-6-7-15-16(12-14)27(20-19(24-15)21(28)26-23(30)25-20)10-9-13-5-8-17(31-2)18(11-13)32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,28,30) INCHIAUX=IWJMNCANMKFONX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109880 SCANS=7446 50.577629 2577.0 52.71254 2752.0 59.239319 2926.0 62.38303 3132.0 70.61203 3333.0 73.960838 2545.0 119.572128 3725.0 150.067413 14751.0 165.09082 46369.0 174.850616 3049.0 432.113281 3901.0 445.111908 3908.0 458.11969 6972.0 473.142334 4241288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109881 PEPMASS=495.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 10-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,10-dihydrobenzo[g]pteridin e-8-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc3c(O)nc(=O)nc-3n(CCc3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C23H22N4O6/c1-4-33-22(29)14-6-7-15-16(12-14)27(20-19(24-15)21(28)26-23(30)25-20)10-9-13-5-8-17(31-2)18(11-13)32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,28,30) INCHIAUX=IWJMNCANMKFONX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109881 SCANS=7447 62.391232 2280.0 89.602707 2250.0 92.410042 3012.0 107.231071 2520.0 112.60865 2665.0 119.02684 2427.0 136.255829 4220.0 138.190079 2160.0 141.573837 2246.0 268.351898 2925.0 296.924408 2545.0 449.14621 134817.0 449.217377 4920.0 462.612122 2855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109882 PEPMASS=363.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Monorden CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 INCHIAUX=WYZWZEOGROVVHK-GTMNPGAYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109882 SCANS=7448 57.034088 8254.0 65.002853 3988.0 69.034187 5539.0 74.629013 3151.0 81.034363 5354.0 82.399139 4692.0 82.493019 3261.0 83.049873 6370.0 85.917908 3679.0 90.376747 3664.0 93.034508 23496.0 105.035103 4771.0 107.050339 5995.0 108.021271 15217.0 109.029793 4466.0 114.995567 51882.0 117.033768 6451.0 119.013763 40952.0 121.029373 21708.0 123.045219 6578.0 129.011292 8267.0 130.042389 4115.0 131.050629 5462.0 132.021698 18483.0 133.029556 18029.0 133.065674 6406.0 135.044693 5482.0 138.995407 23277.0 140.975143 4293.0 141.034729 6462.0 141.07106 7169.0 143.050339 35607.0 145.029404 26401.0 145.06572 15215.0 147.008743 37636.0 147.044983 6867.0 149.024246 20071.0 154.990448 38046.0 155.050522 25341.0 156.058517 7207.0 157.006027 38062.0 157.029144 18567.0 157.065735 20319.0 158.037003 6599.0 159.044556 25852.0 160.016678 19051.0 161.024368 64248.0 161.060471 5476.0 162.032303 3644.0 163.003174 4728.0 163.039352 15525.0 165.020737 7532.0 167.050095 66342.0 168.058884 4085.0 169.029266 6460.0 169.065857 42565.0 171.045319 68813.0 171.081207 20282.0 172.052887 8384.0 173.024384 18330.0 173.060989 56711.0 174.032578 34071.0 175.003235 4319.0 175.040359 21326.0 178.990341 4299.0 179.998322 85821.0 181.005341 4252.0 181.029037 6100.0 181.066803 6542.0 181.977753 78424.0 182.037506 15421.0 182.985397 464137.0 183.045105 92975.0 183.081635 20009.0 184.052826 19434.0 185.004822 6848.0 185.024521 38336.0 185.041901 3855.0 185.060471 33189.0 187.00322 14501.0 187.039673 22974.0 187.076385 8280.0 188.011368 20153.0 188.04805 5458.0 189.019241 7377.0 190.022217 3745.0 191.027145 8023.0 193.005768 18533.0 193.065948 4804.0 194.985413 196657.0 195.045105 106434.0 195.08046 8711.0 195.992966 34824.0 196.053101 27272.0 197.003265 6713.0 197.025085 16423.0 197.060349 57557.0 197.097122 17729.0 198.031876 29217.0 198.069214 4519.0 199.040375 46368.0 199.076584 15907.0 200.01149 162337.0 200.047501 15263.0 200.996384 28714.0 201.018982 16560.0 201.05574 16844.0 207.021439 82445.0 207.993454 44423.0 209.001373 40581.0 209.060654 20300.0 209.095184 5296.0 209.114456 8527.0 210.031479 6505.0 210.06813 4762.0 210.980637 25222.0 211.040207 177016.0 211.075058 39619.0 212.04805 79667.0 213.056046 84629.0 213.092377 19080.0 214.026245 5863.0 214.064484 8519.0 215.035614 13107.0 215.071609 53868.0 217.006622 27819.0 219.021667 13860.0 221.00058 14095.0 221.060486 13983.0 221.097595 5295.0 221.972382 7912.0 222.008728 7451.0 222.980347 7604.0 223.040451 14691.0 223.078186 4937.0 223.98822 298909.0 224.046265 8045.0 224.995819 125309.0 225.019394 69318.0 225.055862 13246.0 226.02774 29578.0 227.03479 18074.0 227.071487 15847.0 227.107559 8461.0 227.984055 6705.0 229.052933 5279.0 230.013229 6204.0 231.020996 58420.0 232.029419 8026.0 233.001022 81353.0 233.038116 33934.0 234.008224 8025.0 234.980087 6004.0 235.016769 18334.0 236.996033 15190.0 237.05574 30172.0 237.091782 20305.0 238.027344 6990.0 238.062668 7417.0 239.034805 105339.0 239.07103 53795.0 239.108276 4931.0 240.042404 106055.0 240.074539 3858.0 240.082733 4187.0 241.050156 54512.0 241.087662 36515.0 242.058258 4204.0 243.029327 6002.0 246.009674 22861.0 247.016602 178605.0 247.991699 13169.0 248.024612 46133.0 248.995758 20676.0 249.032837 33922.0 250.003555 8508.0 251.009979 27183.0 253.051117 16243.0 255.066864 58756.0 255.102676 33233.0 259.017578 54464.0 259.097626 17515.0 259.991821 4894.0 260.02475 5649.0 260.996918 54862.0 262.002411 26408.0 263.011047 15876.0 265.051483 15534.0 265.08667 21390.0 267.029114 19752.0 268.03772 32839.0 273.032745 55568.0 274.00351 8624.0 275.011932 245725.0 275.044373 8758.0 276.019562 95623.0 277.027649 87042.0 277.060791 7694.0 281.08139 18252.0 283.061371 35005.0 283.097717 68719.0 285.077057 5246.0 287.094055 5821.0 291.042816 20999.0 299.092346 45390.0 301.026581 35541.0 301.063354 6068.0 303.007141 14127.0 304.01416 54028.0 309.078156 25946.0 317.059357 19949.0 319.037567 218242.0 319.074738 38379.0 327.045105 5826.0 327.086487 62035.0 335.070312 70999.0 345.053345 302799.0 361.260681 7975.0 363.064301 11681203.0 364.881592 7812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109883 PEPMASS=365.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monorden CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 INCHIAUX=WYZWZEOGROVVHK-GTMNPGAYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109883 SCANS=7449 50.000118 2223.0 50.938721 2661.0 53.039211 2676.0 55.054829 5164.0 59.142319 2686.0 63.6371 2582.0 64.819397 2766.0 66.737068 3267.0 67.054703 90907.0 69.033943 40288.0 72.398697 2835.0 78.497772 2320.0 79.054581 4178.0 81.070389 4995.0 82.391197 3904.0 82.399063 2740.0 83.043968 2759.0 87.449303 2345.0 91.05442 10905.0 92.36879 4375.0 93.070068 42692.0 94.024963 2439.0 95.049362 42038.0 95.085693 316878.0 97.065147 9975.0 97.115341 3649.0 99.04425 32172.0 100.047531 13548.0 102.663559 2603.0 104.276138 3078.0 115.642769 2807.0 119.085663 13820.0 121.064941 51399.0 126.188797 2791.0 136.197113 3382.0 139.07489 18427.0 154.98967 4475.0 157.005096 2932.0 163.03891 3614.0 169.005341 3395.0 181.005432 3853.0 182.983841 2888.0 185.060547 18043.0 192.041336 10591.0 195.021454 2954.0 197.000122 115121.0 200.994949 30882.0 210.979385 58773.0 213.054367 14568.0 214.062317 16681.0 221.035629 2833.0 223.015121 5836.0 224.994781 114769.0 226.061005 3185.0 227.010605 312546.0 228.98941 14892.0 231.020126 4007.0 239.010025 12746.0 242.058334 3613.0 249.030121 18947.0 251.010834 16832.0 251.04454 3916.0 252.989685 250563.0 259.013214 3921.0 261.031372 29363.0 263.010956 27795.0 264.98999 9655.0 275.047638 4664.0 277.02594 130330.0 277.060333 5710.0 279.041504 60827.0 287.010681 14282.0 293.055511 3809.0 301.063354 4114.0 303.041718 35779.0 303.076691 5749.0 305.020935 79107.0 305.057495 7432.0 311.047089 2834.0 319.074097 4700.0 321.052002 106931.0 323.031372 9746.0 329.057312 33550.0 347.068085 125707.0 365.078278 206558.0 365.195038 24707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109884 PEPMASS=347.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monorden CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 INCHIAUX=WYZWZEOGROVVHK-GTMNPGAYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109884 SCANS=7450 55.018532 4915.0 67.054657 5525.0 69.033958 653900.0 73.945427 4011.0 79.054527 34184.0 81.070061 14563.0 82.393356 2776.0 83.049393 3571.0 91.054398 28772.0 92.36898 3694.0 93.070007 39426.0 95.04921 15701.0 97.064934 35521.0 99.044273 21010.0 103.054176 17018.0 103.800507 3056.0 104.062439 3882.0 104.273033 3302.0 105.069908 13254.0 107.049149 31833.0 107.085518 10587.0 109.064537 10214.0 117.069931 6039.0 119.085472 38679.0 121.064857 141920.0 129.919205 2847.0 130.532059 2699.0 131.049301 26451.0 136.194839 3982.0 145.065033 12253.0 145.900436 3121.0 146.072662 16309.0 147.044067 3921.0 147.080658 12902.0 154.989548 7024.0 157.005051 18490.0 159.043991 17677.0 160.052231 5883.0 174.420731 3380.0 181.005173 12643.0 184.999283 12965.0 185.058975 3172.0 187.040176 4764.0 188.045715 4315.0 195.020996 71116.0 197.000046 47168.0 197.060013 5273.0 198.979385 45445.0 200.99498 60466.0 207.02005 5554.0 209.000305 19607.0 209.096313 6960.0 210.979584 45869.0 211.016006 14819.0 212.995071 23371.0 213.053818 3206.0 219.081131 10037.0 223.015549 107941.0 224.994415 35209.0 226.060715 3117.0 227.01059 33264.0 228.041595 4888.0 228.990692 27166.0 231.020813 6356.0 233.035965 5512.0 235.015671 13134.0 237.091858 25225.0 238.099075 10804.0 239.010559 55927.0 240.989548 6872.0 247.014679 4026.0 247.076111 5001.0 248.08345 12972.0 248.994888 36628.0 249.030807 12427.0 249.091415 5788.0 250.099136 6835.0 251.010513 253007.0 251.071381 6060.0 252.991531 9652.0 253.02301 2983.0 259.016907 3159.0 259.050812 6587.0 260.022217 4245.0 261.031555 55473.0 263.010437 110189.0 264.989594 106816.0 265.025665 30827.0 265.085815 34180.0 266.093842 34820.0 267.005127 16446.0 273.031281 10561.0 273.067719 18905.0 274.916107 3000.0 276.076782 12145.0 277.026398 73648.0 279.041412 16267.0 283.052734 22758.0 283.092499 3511.0 285.033569 3835.0 285.067566 15501.0 286.038666 6172.0 287.013 3376.0 287.04541 19268.0 289.027069 20224.0 291.005249 5514.0 291.040771 4379.0 293.080383 15671.0 294.088867 15642.0 300.979584 4988.0 301.027466 7810.0 301.062653 120529.0 303.041046 33960.0 303.078125 16115.0 305.020111 52895.0 305.057343 35618.0 311.047058 43864.0 314.032501 4661.0 319.072601 55653.0 329.05722 526331.0 347.067841 1086757.0 347.179565 23576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109885 PEPMASS=399.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Monorden CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 INCHIAUX=WYZWZEOGROVVHK-GTMNPGAYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109885 SCANS=7451 52.688469 2394.0 57.423679 2379.0 59.173401 2447.0 59.76366 2458.0 73.95594 2441.0 82.399811 2760.0 98.237907 2272.0 114.710297 2954.0 120.101967 2385.0 136.215195 2669.0 138.513214 2385.0 149.877106 2527.0 182.985733 4419.0 194.98555 5175.0 195.081085 3484.0 195.993546 5353.0 207.992889 14345.0 209.001266 5376.0 211.040176 5309.0 212.948807 2819.0 213.055466 5425.0 219.993011 5361.0 223.987793 5024.0 224.996643 3422.0 231.02298 4317.0 239.035049 3008.0 239.071808 3207.0 239.107285 4443.0 249.032516 9169.0 259.015961 4328.0 275.013062 10329.0 275.047089 7945.0 283.098145 15850.0 287.092743 5484.0 299.092041 3964.0 309.077576 3978.0 310.988251 9447.0 319.038452 8019.0 319.074493 76487.0 327.088226 21455.0 335.070892 3582.0 345.053314 18483.0 355.050354 5203.0 363.064423 160580.0 399.040833 449749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109886 PEPMASS=443.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109886 SCANS=7452 67.12606 3123.0 69.619476 3312.0 81.571838 3857.0 89.264763 2815.0 124.233917 2902.0 155.097763 2872.0 211.532516 6357.0 247.646545 3154.0 357.069427 3751.0 443.312103 7282596.0 461.32251 183039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109887 PEPMASS=403.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109887 SCANS=7453 55.054611 4559.0 66.731163 2905.0 67.054489 18393.0 69.070229 6562.0 79.054489 6909.0 79.997124 2547.0 81.070183 61840.0 83.085693 16235.0 85.064362 3032.0 91.054352 11118.0 93.069931 29915.0 95.085709 62390.0 97.064598 3296.0 97.10157 3654.0 101.059708 24905.0 105.069901 30638.0 107.085487 57284.0 109.101112 54293.0 111.080589 3872.0 118.634193 3123.0 119.085487 39965.0 121.101173 63705.0 123.080467 4342.0 123.116943 11022.0 129.090683 26791.0 131.085403 5683.0 133.101288 39757.0 135.080826 3854.0 135.116684 79338.0 137.095978 5247.0 143.106613 10847.0 145.028275 2615.0 145.100998 16440.0 147.11673 58428.0 149.096207 12681.0 149.132355 57265.0 151.111923 5552.0 155.106949 4000.0 157.102066 2746.0 159.117081 29544.0 161.132355 63055.0 163.111618 15752.0 163.148041 30538.0 171.117157 3224.0 173.132156 17976.0 175.111282 5806.0 175.147705 52200.0 177.127747 19462.0 177.164246 6594.0 181.12233 12040.0 183.117996 3657.0 183.137955 11209.0 185.13269 6222.0 187.147781 27052.0 189.126083 3154.0 189.163635 38659.0 191.142639 4524.0 195.137177 13170.0 197.153748 5662.0 199.147491 4505.0 201.162964 36467.0 203.143494 16233.0 203.17778 26576.0 208.386871 5832.0 209.153534 15259.0 211.146851 19631.0 213.163528 10098.0 215.179123 72288.0 217.194763 5775.0 221.152771 11499.0 223.169098 31750.0 225.163391 6674.0 227.179214 3614.0 229.158234 19475.0 229.19455 46325.0 235.16951 11935.0 237.183838 3608.0 239.179916 3724.0 241.19429 6454.0 243.17363 6677.0 243.210266 42485.0 245.185287 2833.0 247.169525 3544.0 249.184631 41772.0 251.201111 2966.0 257.189972 6864.0 263.200287 16379.0 275.2005 26394.0 277.21637 5684.0 289.215088 23505.0 291.231842 10643.0 297.257965 10918.0 311.272461 14508.0 321.257263 79676.0 339.26767 199159.0 357.278046 37478.0 367.29715 4453.0 385.309509 1309460.0 403.319946 119900.0 403.375275 5675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109888 PEPMASS=403.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109888 SCANS=7454 67.05455 18696.0 69.070358 6127.0 78.241913 3131.0 79.054779 9839.0 81.07 71844.0 82.428879 3074.0 83.085648 12949.0 83.255096 2741.0 90.026703 2547.0 91.054153 5828.0 92.411133 3457.0 93.069748 25379.0 93.820107 3173.0 95.085342 57517.0 96.996063 2980.0 101.059601 25262.0 104.058632 2865.0 105.069603 24764.0 107.085426 50147.0 109.101151 43823.0 119.085503 33593.0 121.101067 52053.0 123.080162 6175.0 123.116837 14956.0 124.632118 2543.0 125.095703 3506.0 129.090805 23626.0 131.085968 11250.0 133.100998 46732.0 135.079895 5251.0 135.116577 94360.0 137.096359 11358.0 141.245163 2831.0 143.106873 11644.0 145.101044 21341.0 147.11673 60995.0 149.095779 10682.0 149.132309 48637.0 151.111221 6557.0 155.106277 3691.0 157.101837 3322.0 159.11673 24270.0 159.358749 2743.0 161.118332 3752.0 161.132339 67746.0 163.111389 12655.0 163.147964 29879.0 165.126877 3371.0 169.09938 2760.0 169.122345 3619.0 171.116302 3829.0 173.131989 17476.0 175.111053 10597.0 175.147751 42865.0 177.126953 18274.0 177.163574 10617.0 181.121735 10280.0 183.136978 6565.0 185.131744 11255.0 187.147659 28086.0 189.128204 6404.0 189.163376 42081.0 191.14325 4188.0 193.120636 3941.0 195.138016 15523.0 197.152603 3004.0 199.147812 6041.0 201.163712 45283.0 203.143112 13973.0 203.179092 31937.0 207.138565 3401.0 209.1539 17560.0 211.14798 17482.0 213.163086 12447.0 215.179245 62471.0 217.157639 6141.0 217.195755 4408.0 221.153 14061.0 223.169052 30270.0 225.163239 12877.0 227.179596 4379.0 229.157166 20883.0 229.194962 46006.0 231.173737 5544.0 235.168503 5202.0 237.183014 5449.0 239.179153 4797.0 241.194977 4293.0 243.175156 14828.0 243.210144 36367.0 249.184036 27263.0 251.200775 4082.0 257.189911 6436.0 261.183411 3878.0 263.199982 18632.0 266.642578 3325.0 275.201599 20645.0 277.214569 4211.0 283.203613 3539.0 289.213531 19118.0 291.231201 5780.0 295.241119 4189.0 303.230652 19501.0 311.272552 27294.0 312.71817 2941.0 315.22998 3282.0 321.255981 74568.0 329.247498 6145.0 339.267059 197155.0 357.278107 59036.0 367.297668 2721.0 385.309052 1164739.0 402.758728 10096.0 403.267792 8861.0 403.319244 194458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109889 PEPMASS=443.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109889 SCANS=7455 57.2075 2756.0 90.976593 5908.0 118.104851 3016.0 130.53566 2681.0 136.19812 2606.0 302.170685 3341.0 443.312378 2870240.0 461.322235 55004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109890 PEPMASS=465.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109890 SCANS=7456 66.763992 2530.0 70.432297 2468.0 73.867317 2349.0 78.360199 2154.0 118.695877 3245.0 136.25441 3121.0 192.92868 10074.0 194.373871 2438.0 201.188416 2349.0 202.710449 2370.0 260.915955 2858.0 268.951996 2597.0 332.663635 2741.0 465.320496 5800.0 725.861023 2935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109891 PEPMASS=465.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109891 SCANS=7457 82.407692 2856.0 87.314651 2370.0 90.933411 13855.0 92.388687 2855.0 112.985672 5678.0 118.6651 2505.0 146.923492 3810.0 168.625763 2898.0 192.928436 18425.0 197.458588 2456.0 199.766037 2391.0 260.915649 13995.0 328.903046 17249.0 396.88913 5837.0 464.961945 56734.0 465.321014 14282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109892 PEPMASS=330.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-bromo-2-[(4-methoxyphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3ccc(Br)cc3C2=O)cc1 INCHI=InChI=1S/C16H11BrO3/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-9-11(17)4-7-14(13)20-15/h2-9H,1H3/b15-8- INCHIAUX=XKJSSWKYGXXJBE-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109892 SCANS=7458 73.949913 4239.0 79.054428 12342.0 79.37989 2787.0 85.861053 2851.0 98.984283 6690.0 103.054237 4402.0 104.28289 4088.0 105.069862 13301.0 107.049141 123635.0 118.041283 319798.0 121.028397 5139.0 131.049179 12170.0 132.987183 3046.0 133.064651 63026.0 134.036453 4447.0 168.964127 5152.0 176.990814 3265.0 181.064621 17850.0 184.960464 3497.0 196.088165 20317.0 197.931473 15484.0 198.938797 200468.0 207.079941 4418.0 208.958466 27008.0 209.059448 46188.0 210.067047 6000.0 215.941559 156471.0 217.830444 3499.0 221.060028 5397.0 222.065933 3779.0 223.075775 15207.0 224.082993 324221.0 224.954361 169116.0 234.068146 4905.0 237.054169 26215.0 237.96196 12889.0 251.070068 46221.0 252.044968 5610.0 252.077576 53189.0 258.974762 5052.0 261.960846 3469.0 275.00647 20281.0 286.969788 12284.0 287.97702 48404.0 298.969849 221606.0 299.976501 5566.0 300.986572 5080.0 303.002472 16194.0 312.984528 12168.0 314.965118 66783.0 315.972687 185982.0 329.44397 4780.0 329.988098 4243.0 330.996063 6958485.0 332.561707 5647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109893 PEPMASS=321.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzo[d]azolidine-2,3-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C19H16N2O3/c22-17(20-10-9-13-5-1-2-6-14(13)11-20)12-21-16-8-4-3-7-15(16)18(23)19(21)24/h1-8H,9-12H2 INCHIAUX=DJZOGPBLSUIJPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109893 SCANS=7459 53.961578 4153.0 66.03022 4916.0 66.739967 4183.0 66.744087 5841.0 68.113037 4510.0 73.952698 6171.0 77.039284 27597.0 79.054703 6158.0 79.1474 4698.0 80.743423 5151.0 85.361458 4481.0 85.393639 4237.0 91.054207 34024.0 91.366203 4051.0 104.049507 10941.0 104.283737 5408.0 105.069611 34286.0 106.065109 95950.0 116.049454 41317.0 117.069763 59625.0 119.085602 84975.0 132.044449 3004531.0 132.080795 3256576.0 133.658386 6282.0 134.060013 8129664.0 134.096344 4126104.0 139.049179 4971.0 146.096359 684761.0 147.05603 32344.0 150.054871 389880.0 160.03923 245893.0 160.075653 58915.0 162.054642 38803.0 188.0159 9752.0 188.034088 228357.0 189.791672 4545.0 198.498779 4916.0 223.742447 5567.0 249.137619 21670.0 265.133209 4040257.0 293.12796 4995944.0 303.112366 10827.0 321.122925 5614249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109894 PEPMASS=343.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzo[d]azolidine-2,3-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C19H16N2O3/c22-17(20-10-9-13-5-1-2-6-14(13)11-20)12-21-16-8-4-3-7-15(16)18(23)19(21)24/h1-8H,9-12H2 INCHIAUX=DJZOGPBLSUIJPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109894 SCANS=7460 57.105598 3305.0 65.395798 3064.0 66.300056 3224.0 70.657532 3234.0 80.989487 3459.0 146.055344 3200.0 157.969604 3639.0 212.364838 4612.0 228.063721 3203.0 234.311035 3902.0 343.104645 10724084.0 361.115845 92476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109895 PEPMASS=397.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O7M1F CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1 INCHIAUX=YJGVMLPVUAXIQN-DPUNPDONSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109895 SCANS=7461 67.018044 4463.0 85.028542 161743.0 92.394997 4293.0 100.726372 3288.0 121.832428 5164.0 135.044189 32971.0 147.043823 119508.0 149.023087 22647.0 149.058472 4815.0 158.002258 5045.0 159.044052 8001.0 166.061951 24243.0 169.085403 18935.0 173.059204 23374.0 175.038147 18174.0 177.054565 45865.0 181.085663 83000.0 185.059357 96889.0 191.069458 4153.0 192.078583 5976.0 195.064926 210943.0 201.054001 36670.0 212.639359 4930.0 223.098221 4287.0 229.049026 308792.0 231.101105 13447.0 232.072479 4127.0 239.069366 63369.0 247.095917 6046.0 253.085251 15855.0 254.056427 4938.0 254.093292 3968.0 255.06604 4889.0 259.074493 3617.0 261.089844 7336.0 262.097656 5312.0 263.069458 14264.0 263.104614 5047.0 267.064453 54976.0 269.080078 28330.0 274.061005 18522.0 275.095642 47314.0 276.07782 15570.0 277.085266 58249.0 279.099457 5908.0 282.087921 970193.0 283.05957 112161.0 283.095795 36478.0 288.078278 19619.0 289.085388 72491.0 290.091797 53701.0 291.06488 38207.0 291.101318 52248.0 292.071777 15106.0 292.110107 14107.0 293.080688 12611.0 293.116577 34469.0 294.086975 4453.0 296.104401 5395.0 297.075256 130657.0 297.111633 6480.0 298.082794 396866.0 303.065247 7249.0 304.071533 18351.0 305.080475 99238.0 306.087921 365850.0 307.09552 96343.0 308.103271 15128.0 309.074738 4122.0 311.091919 5139.0 312.09848 273317.0 313.10614 1179748.0 317.080475 15841.0 318.088287 15773.0 319.057037 8081.0 319.095825 88242.0 320.103485 340685.0 321.073792 64040.0 321.111389 300834.0 322.081879 10079.0 322.118774 57984.0 323.0896 40435.0 324.100128 7652.0 326.114044 7024.0 332.06842 5889.0 333.07547 85991.0 334.082611 23220.0 335.08963 32950.0 336.098053 74296.0 337.108063 30724.0 338.114624 42103.0 339.086121 17054.0 339.125946 11983.0 346.083099 7707.0 347.091095 45710.0 348.098541 155502.0 349.06955 76279.0 349.107422 20540.0 350.080078 6213.0 351.085205 25042.0 351.122375 457969.0 353.139374 33133.0 354.109283 14595.0 355.117004 145618.0 363.087433 5251.0 364.092133 75758.0 365.10083 17671.0 366.108734 156009.0 367.078064 5562.0 369.131317 51392.0 379.116608 350645.0 382.103058 31272.0 397.127319 8182987.0 415.081757 3776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109896 PEPMASS=437.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O7M1F CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1 INCHIAUX=YJGVMLPVUAXIQN-DPUNPDONSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109896 SCANS=7462 58.882339 3434.0 68.215477 3321.0 73.218353 3156.0 177.70433 2972.0 422.095856 16841.0 434.763672 6508.0 437.11972 9313363.0 439.493896 5568.0 455.129425 55407.0 464.737701 3391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109897 PEPMASS=459.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1O7M1F CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1 INCHIAUX=YJGVMLPVUAXIQN-DPUNPDONSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109897 SCANS=7463 62.718521 2323.0 66.76088 2628.0 82.421173 3039.0 92.403458 2300.0 104.314957 2990.0 136.249908 2586.0 150.918762 2698.0 176.640198 2542.0 179.628021 2553.0 208.562927 8860.0 208.5867 4384.0 338.70578 2489.0 459.132629 3156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109898 PEPMASS=415.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O7M1F CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1 INCHIAUX=YJGVMLPVUAXIQN-DPUNPDONSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109898 SCANS=7464 50.991692 2860.0 55.599812 3023.0 59.179241 2863.0 60.41753 2713.0 65.421158 2828.0 66.754059 3373.0 76.635971 3471.0 79.097549 3496.0 85.028648 34282.0 92.390549 3227.0 103.053093 3216.0 115.054199 22048.0 117.06057 6602.0 117.069672 145794.0 122.035873 17210.0 124.408089 3173.0 131.04921 13579.0 133.064697 27024.0 135.043732 91413.0 136.238297 3330.0 138.067062 4137.0 143.038101 3269.0 143.04921 33943.0 145.06459 298734.0 147.043823 16949.0 149.022385 5056.0 151.038864 19804.0 154.061584 14329.0 155.048569 24463.0 159.04393 5248.0 161.059433 79383.0 161.500031 3479.0 166.061722 4202.0 168.078094 12489.0 169.085541 116051.0 170.088821 4446.0 171.04393 6707.0 173.059479 170426.0 175.075073 157054.0 177.054214 5973.0 181.085449 18648.0 185.059387 474956.0 187.039459 4799.0 188.046265 51196.0 189.054077 120351.0 195.064728 42906.0 201.054291 71124.0 203.069855 131575.0 219.064758 229510.0 229.049103 572700.0 239.068405 12808.0 247.05954 1780028.0 267.06485 7844.0 269.08197 3569.0 275.06427 4296.0 275.093781 4310.0 277.085266 5978.0 282.088074 199415.0 283.05954 28776.0 289.084473 16647.0 290.092041 7278.0 291.064819 7500.0 291.098999 7640.0 293.115997 5464.0 297.073517 34470.0 298.082794 90184.0 305.080383 27356.0 306.088013 86299.0 307.09613 24233.0 312.098663 65071.0 313.106201 335189.0 319.095947 20988.0 320.103577 73807.0 321.073486 11043.0 321.111023 72357.0 322.08017 4187.0 322.12027 13931.0 323.090271 7590.0 333.074921 17628.0 335.089661 6561.0 336.097992 20744.0 338.11319 17556.0 347.091797 7381.0 348.099335 31832.0 349.070221 15690.0 351.122223 130087.0 353.138489 25352.0 355.118011 42186.0 364.092407 17129.0 365.09906 6459.0 366.107727 41411.0 369.129913 7115.0 379.116608 94031.0 382.100067 6780.0 397.127228 1879502.0 415.133179 168328.0 415.185089 19822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109899 PEPMASS=449.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1O7M1F CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1 INCHIAUX=YJGVMLPVUAXIQN-DPUNPDONSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109899 SCANS=7465 53.700901 2475.0 60.916828 2044.0 70.557892 2332.0 73.961273 2239.0 104.307404 2831.0 206.200378 2517.0 236.615677 2318.0 401.135986 2495.0 449.10199 14930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109900 PEPMASS=336.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[4-(tert-butoxy)phenyl]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1 INCHIAUX=ZEQLLMOXFVKKCN-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109900 SCANS=7466 50.904659 2622.0 59.12846 2560.0 79.803436 2223.0 84.794029 2440.0 87.369476 2099.0 92.38398 2454.0 106.042297 31149.0 107.049896 5394.0 108.02166 26992.0 119.050194 21483.0 121.029358 4229.0 138.032486 4708.0 161.048233 2517.0 162.032028 19179.0 163.112061 17228.0 209.662491 8696.0 219.102539 110844.0 262.108429 1242657.0 278.656189 2643.0 336.183289 3482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109901 PEPMASS=360.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[4-(tert-butoxy)phenyl]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1 INCHIAUX=ZEQLLMOXFVKKCN-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109901 SCANS=7467 61.28891 2615.0 136.203415 3182.0 204.062729 70301.0 210.34819 4728.0 248.052673 5929.0 260.125061 948031.0 278.134949 4252.0 301.150513 3789.0 304.114716 1624439.0 322.126465 3938.0 345.143524 4529.0 360.177002 960187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109902 PEPMASS=673.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[4-(tert-butoxy)phenyl]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1 INCHIAUX=ZEQLLMOXFVKKCN-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109902 SCANS=7468 60.455841 3146.0 73.956207 3320.0 82.398811 3117.0 92.379852 4069.0 104.28437 3464.0 104.291763 3553.0 106.042526 34368.0 107.04998 6587.0 108.021599 26813.0 119.05011 29371.0 122.276512 3041.0 133.052628 3977.0 138.031967 8028.0 161.048218 3911.0 162.031998 18789.0 163.113007 17386.0 219.102509 225845.0 219.126526 7534.0 226.343719 3941.0 262.108429 2049651.0 336.181671 975841.0 444.826691 3692.0 541.445374 3500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109903 PEPMASS=382.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[4-(tert-butoxy)phenyl]propanoic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1 INCHIAUX=ZEQLLMOXFVKKCN-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109903 SCANS=7469 50.36483 2351.0 58.632401 2305.0 67.198273 2298.0 92.36937 3184.0 117.987923 2820.0 127.721657 2458.0 140.44339 2416.0 147.564484 2509.0 157.960403 3399.0 160.7061 2571.0 226.044525 469792.0 282.005371 12246.0 282.106934 742998.0 308.086212 37603.0 323.134369 3118.0 367.944824 2988.0 382.158997 863511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109904 PEPMASS=450.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-methoxyphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)COC(=O)c2cccc(N=C(O)c3ccc(OC)c(OC)c3)c2)cc1 INCHI=InChI=1S/C25H23NO7/c1-30-20-10-7-16(8-11-20)21(27)15-33-25(29)18-5-4-6-19(13-18)26-24(28)17-9-12-22(31-2)23(14-17)32-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=UDFMLCREIMSEIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109904 SCANS=7470 58.20628 3001.0 71.507683 2649.0 75.67112 2911.0 92.377022 3314.0 101.670387 3575.0 121.028427 32418.0 127.985298 3783.0 146.023697 38781.0 149.023682 5539.0 165.054611 771940.0 196.075745 26822.0 196.690247 3328.0 197.08197 3735.0 198.05452 7493.0 212.07045 89678.0 213.078156 12464.0 223.063431 28173.0 224.070435 25298.0 225.078415 6947.0 228.100891 3777.0 230.081543 15404.0 231.535889 2971.0 238.046997 3349.0 238.085907 4578.0 240.065369 128951.0 241.073242 176450.0 243.051865 17381.0 252.065994 18384.0 256.096222 84894.0 284.091553 4833406.0 302.102234 17067.0 344.148895 15075.0 346.646271 3536.0 383.02594 3561.0 435.141083 3308.0 450.154327 372176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109905 PEPMASS=448.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-methoxyphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)COC(=O)c2cccc(N=C(O)c3ccc(OC)c(OC)c3)c2)cc1 INCHI=InChI=1S/C25H23NO7/c1-30-20-10-7-16(8-11-20)21(27)15-33-25(29)18-5-4-6-19(13-18)26-24(28)17-9-12-22(31-2)23(14-17)32-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=UDFMLCREIMSEIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109905 SCANS=7471 56.085621 2988.0 67.0186 4211.0 73.955597 3166.0 77.163887 2872.0 93.034607 85521.0 102.035027 4054.0 104.288918 3419.0 105.022186 27069.0 107.013786 20965.0 108.021561 4759.0 121.030403 9805.0 122.024933 160083.0 123.008636 3549.0 123.045441 6504.0 133.029785 5116.0 136.015823 3337.0 148.872925 2916.0 149.024475 18069.0 151.040726 4804.0 196.042496 3516.0 196.076828 14333.0 224.071503 5933.0 225.04306 5416.0 226.051102 10638.0 226.08847 11380.0 227.100082 3616.0 240.066742 34832.0 241.074524 22299.0 252.783371 3053.0 254.04834 3678.0 254.082748 19230.0 256.064545 10360.0 256.098541 30535.0 258.078308 4254.0 268.026428 7017.0 268.060486 3745.0 269.069519 13214.0 270.077454 3504.0 271.085449 14003.0 272.056061 14982.0 282.076721 5223.0 284.05896 8818.0 284.092621 32648.0 287.08017 237483.0 298.072693 14587.0 299.080414 17785.0 300.088654 4564.0 314.103912 55676.0 390.098969 30753.0 402.098267 14690.0 404.113251 44213.0 405.123016 13247.0 417.087311 32813.0 418.088501 142021.0 420.145264 345934.0 432.1091 81097.0 433.116211 20308.0 437.114044 4555.0 448.140656 2225937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109906 PEPMASS=472.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-methoxyphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)COC(=O)c2cccc(N=C(O)c3ccc(OC)c(OC)c3)c2)cc1 INCHI=InChI=1S/C25H23NO7/c1-30-20-10-7-16(8-11-20)21(27)15-33-25(29)18-5-4-6-19(13-18)26-24(28)17-9-12-22(31-2)23(14-17)32-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=UDFMLCREIMSEIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109906 SCANS=7472 67.526642 2895.0 87.223396 2560.0 96.305923 2693.0 103.659592 2922.0 104.280746 3376.0 112.980911 2719.0 118.648659 3185.0 132.85907 2783.0 159.471161 2682.0 241.222366 3250.0 266.947906 3508.0 457.111816 11341.0 472.136627 3327543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109907 PEPMASS=494.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-methoxyphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)COC(=O)c2cccc(N=C(O)c3ccc(OC)c(OC)c3)c2)cc1 INCHI=InChI=1S/C25H23NO7/c1-30-20-10-7-16(8-11-20)21(27)15-33-25(29)18-5-4-6-19(13-18)26-24(28)17-9-12-22(31-2)23(14-17)32-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=UDFMLCREIMSEIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109907 SCANS=7473 59.427639 2641.0 59.75071 2365.0 64.734993 2224.0 66.744469 2815.0 73.95639 2654.0 86.586708 2372.0 93.034187 3290.0 95.423027 2737.0 104.289413 3864.0 122.024849 13486.0 145.75708 3019.0 203.589005 2505.0 287.080078 27292.0 389.059723 2468.0 418.094116 13973.0 420.146393 14239.0 432.108643 11016.0 433.113708 3375.0 448.140259 303173.0 513.083252 3018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109908 PEPMASS=405.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-phenyl{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H22N2O5/c1-28-19-13-15(14-20(29-2)21(19)30-3)22(26)25-18-12-8-7-11-17(18)23(27)24-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,24,27)(H,25,26) INCHIAUX=KPTIMNOTQIXRMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109908 SCANS=7474 68.995361 5023.0 73.00174 3249.0 73.968384 3985.0 77.471458 2886.0 92.050461 1455212.0 92.398651 3886.0 99.271713 3087.0 136.040344 4609.0 137.024719 14060.0 204.990219 3968.0 211.088394 12483.0 237.067596 55583.0 239.057648 5568.0 254.987213 6405.0 255.053619 4609.0 256.06192 26728.0 268.022766 4089.0 268.061157 5154.0 270.077759 18651.0 271.085876 16062.0 283.049255 53434.0 286.108032 22731.0 298.071655 28994.0 313.061005 4461.0 316.08728 11791.0 320.98111 4113.0 330.101349 4207.0 342.066559 6153.0 344.977875 3721.0 345.125946 13819.0 346.627869 2919.0 357.08786 42370.0 359.102295 4187.0 361.115723 4531.0 361.15921 5730.0 364.984772 4441.0 371.103668 5676.0 372.113281 3841.0 375.098846 339897.0 384.991455 4670.0 387.131836 24270.0 389.114929 28451.0 390.122894 79848.0 404.981781 134418.0 405.145966 3472091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109909 PEPMASS=429.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-phenyl{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H22N2O5/c1-28-19-13-15(14-20(29-2)21(19)30-3)22(26)25-18-12-8-7-11-17(18)23(27)24-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,24,27)(H,25,26) INCHIAUX=KPTIMNOTQIXRMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109909 SCANS=7475 55.009239 2887.0 60.53846 2846.0 62.444439 3127.0 62.835331 2593.0 63.825611 2304.0 65.891479 3176.0 69.769257 2562.0 75.144867 2651.0 75.578201 2751.0 92.381668 2832.0 128.729767 2542.0 184.246918 2979.0 186.568024 2849.0 239.60965 3457.0 270.112305 25374.0 411.128265 6489.0 414.118256 5268.0 414.765015 3105.0 429.141266 3730457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109910 PEPMASS=407.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-phenyl{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H22N2O5/c1-28-19-13-15(14-20(29-2)21(19)30-3)22(26)25-18-12-8-7-11-17(18)23(27)24-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,24,27)(H,25,26) INCHIAUX=KPTIMNOTQIXRMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109910 SCANS=7476 56.94408 2708.0 58.61393 2312.0 58.862942 2356.0 59.973289 2662.0 65.388313 2343.0 76.599571 2344.0 80.483398 2542.0 103.008003 3080.0 112.566658 2507.0 139.075775 2765.0 146.023422 190997.0 152.047333 3261.0 156.041092 2997.0 181.874573 2516.0 195.065002 234296.0 208.377228 3054.0 314.10141 827715.0 407.151703 5233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109911 PEPMASS=441.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-phenyl{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H22N2O5/c1-28-19-13-15(14-20(29-2)21(19)30-3)22(26)25-18-12-8-7-11-17(18)23(27)24-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,24,27)(H,25,26) INCHIAUX=KPTIMNOTQIXRMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109911 SCANS=7477 61.750591 2123.0 92.050323 58423.0 92.400978 3524.0 104.313118 3774.0 104.639076 2567.0 108.990936 2675.0 143.122345 2809.0 166.896271 2261.0 174.956207 11955.0 304.913025 16641.0 304.984711 3006.0 316.983551 11522.0 336.988312 9145.0 354.981415 9978.0 375.100372 16611.0 380.98175 2917.0 405.145142 210586.0 420.977081 4788.0 440.980164 31600.0 449.279633 2531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109912 PEPMASS=419.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl}(3,4-dimethoxyphenyl) carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NCCc1cc(OC)c(OC)cc1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C21H26N2O7/c1-26-16-7-6-14(11-17(16)27-2)20(24)23-15-12-19(29-4)18(28-3)10-13(15)8-9-22-21(25)30-5/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H,23,24) INCHIAUX=YMTWGECBPUKQFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109912 SCANS=7478 50.838612 2767.0 53.038971 5976.0 67.175613 2908.0 68.997253 4302.0 79.018051 4706.0 79.054298 18661.0 94.041107 12100.0 109.028381 7155.0 109.064507 6972.0 122.036041 14448.0 126.03083 19811.0 141.054153 4366.0 155.069839 26331.0 164.509125 3305.0 165.054489 5985797.0 174.634628 3232.0 178.085983 3987.0 190.481003 3190.0 206.08197 9748.0 231.682831 3456.0 326.135468 3420.0 341.04071 3676.0 344.146729 20323.0 350.886749 4033.0 387.154236 2097230.0 393.24823 3748.0 401.169983 18290.0 419.180328 716873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109913 PEPMASS=441.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl}(3,4-dimethoxyphenyl) carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NCCc1cc(OC)c(OC)cc1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C21H26N2O7/c1-26-16-7-6-14(11-17(16)27-2)20(24)23-15-12-19(29-4)18(28-3)10-13(15)8-9-22-21(25)30-5/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H,23,24) INCHIAUX=YMTWGECBPUKQFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109913 SCANS=7479 62.890869 3150.0 66.442352 3108.0 76.832779 3299.0 77.41375 2758.0 77.419006 2589.0 83.36676 2747.0 104.273041 2753.0 118.636147 4150.0 189.075439 4272.0 338.097107 12217.0 375.460236 3601.0 409.137085 18644.0 425.131531 20723.0 426.141357 34606.0 441.162476 7343049.0 443.563599 4326.0 469.704224 3431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109914 PEPMASS=417.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl}(3,4-dimethoxyphenyl) carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NCCc1cc(OC)c(OC)cc1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C21H26N2O7/c1-26-16-7-6-14(11-17(16)27-2)20(24)23-15-12-19(29-4)18(28-3)10-13(15)8-9-22-21(25)30-5/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H,23,24) INCHIAUX=YMTWGECBPUKQFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109914 SCANS=7480 50.51461 2279.0 54.293289 2216.0 86.178123 2263.0 90.131691 2460.0 92.388206 2624.0 99.30162 2471.0 104.301239 3552.0 152.867813 2290.0 213.014603 9647.0 242.330688 2340.0 312.088318 2972.0 327.11264 2720.0 342.133148 9365.0 360.955292 2976.0 385.140686 177177.0 417.164734 9663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109915 PEPMASS=453.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl}(3,4-dimethoxyphenyl) carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NCCc1cc(OC)c(OC)cc1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C21H26N2O7/c1-26-16-7-6-14(11-17(16)27-2)20(24)23-15-12-19(29-4)18(28-3)10-13(15)8-9-22-21(25)30-5/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H,23,24) INCHIAUX=YMTWGECBPUKQFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109915 SCANS=7481 51.68433 2215.0 56.843761 2993.0 57.841351 2163.0 62.70565 2786.0 66.743248 2593.0 66.74688 2244.0 73.722992 2191.0 73.956177 3363.0 81.852333 2275.0 112.985687 29376.0 130.070206 3322.0 180.973145 8703.0 208.301422 10541.0 248.961517 14847.0 281.115723 2543.0 290.585968 2652.0 304.983337 3306.0 316.948578 12760.0 385.14035 41366.0 417.16803 42065.0 452.988861 2742.0 453.142273 10815.0 463.355621 2743.0 464.858551 2421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109916 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,4'-trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H INCHIAUX=QUPHEKFURGDWME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109916 SCANS=7482 56.449829 1958.0 56.736858 2349.0 59.059101 2524.0 59.623821 2279.0 105.014557 2470.0 106.808998 2247.0 107.184303 2117.0 172.88559 3560.0 182.162354 2155.0 200.880661 59592.0 213.055237 38512.0 225.055115 8875.0 241.050613 64104.0 267.164825 3274.0 268.869934 3344.0 269.045441 378025.0 392.039703 2269.0 517.14856 2613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109917 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,4'-trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H INCHIAUX=QUPHEKFURGDWME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109917 SCANS=7483 84.959686 3825.0 92.359093 3517.0 105.033203 4182.0 121.028358 586174.0 133.028168 15036.0 137.023056 100762.0 149.023376 107345.0 153.070374 5360.0 167.0336 18084.0 169.06488 27434.0 181.064758 8446.0 187.075516 20906.0 197.059372 64392.0 215.069809 40891.0 225.053421 56715.0 232.163406 4952.0 242.057877 6728.0 243.064301 33429.0 247.891815 7799.0 253.049393 19785.0 254.055573 7348.0 269.909363 7723.0 270.050354 18354.0 271.059723 15773940.0 272.218628 8018.0 288.926331 4825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109918 PEPMASS=455.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 INCHIAUX=MABQMQKDSPCURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109918 SCANS=7484 54.486691 3095.0 60.404881 3252.0 66.197113 4120.0 66.746117 4001.0 87.913986 3188.0 104.291763 4304.0 104.576683 3176.0 136.217026 3537.0 213.141708 4719.0 286.04953 4980.0 287.054565 652105.0 329.065063 2084543.0 370.067871 6275.0 371.075409 1099613.0 413.085968 3576393.0 455.096558 252435.0 458.143524 4239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109919 PEPMASS=455.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 INCHIAUX=MABQMQKDSPCURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109919 SCANS=7485 81.995934 3388.0 93.956268 3733.0 104.27272 3007.0 106.817711 3276.0 110.882294 3439.0 118.51828 3170.0 207.984116 9563.0 286.048676 16527.0 287.054504 1223780.0 303.178436 4099.0 328.059113 6127.0 329.065063 3722013.0 370.068848 6587.0 371.075439 1945896.0 413.086029 6172440.0 455.096832 438768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109920 PEPMASS=477.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 INCHIAUX=MABQMQKDSPCURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109920 SCANS=7486 81.135948 3445.0 82.399857 3469.0 92.628197 3845.0 100.637848 3552.0 104.285202 4290.0 104.437737 3415.0 118.656197 3375.0 176.74704 4083.0 225.77655 3537.0 280.534943 3354.0 350.573486 3647.0 351.048309 48335.0 353.064056 5163.0 393.057281 90228.0 417.058533 7895.0 434.058838 40268.0 435.068024 905321.0 464.668213 3304.0 476.092926 16527.0 477.078766 8910379.0 495.088226 5028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109921 PEPMASS=477.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 INCHIAUX=MABQMQKDSPCURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109921 SCANS=7487 53.130329 3347.0 73.941879 3247.0 104.135513 3564.0 158.365494 3810.0 185.365952 3693.0 209.181534 4125.0 254.655914 3701.0 294.796661 3644.0 306.923309 3374.0 338.137238 3903.0 351.04715 43902.0 393.055267 76747.0 417.058746 5219.0 434.05835 36896.0 435.067871 842293.0 453.079926 5515.0 476.094208 8064.0 477.078644 8380795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109922 PEPMASS=428.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[5-cyclopropyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl)]-N-[2 -(5-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]cc(CCN=C(O)c3cc4nc(C5CC5)cc(C(F)(F)F)n4n3)c2c1 INCHI=InChI=1S/C22H20F3N5O/c1-12-2-5-16-15(8-12)14(11-27-16)6-7-26-21(31)18-10-20-28-17(13-3-4-13)9-19(22(23,24)25)30(20)29-18/h2,5,8-11,13,27H,3-4,6-7H2,1H3,(H,26,31) INCHIAUX=CLHYKPBCCXMSGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109922 SCANS=7488 65.957878 3234.0 77.298958 3549.0 91.053947 30178.0 131.085358 24524.0 132.080292 24085.0 134.667938 3213.0 143.072723 123149.0 144.079742 3775.0 146.096283 16505.0 156.08461 3820.0 157.088043 5014.0 158.096146 8827034.0 185.407806 3491.0 208.679932 16781.0 223.062958 16602.0 254.053238 4697.0 261.039001 6209.0 271.079315 178676.0 271.11026 6885.0 272.06311 231499.0 275.070953 5633.0 297.095734 24571.0 303.214752 6031.0 309.279358 28932.0 314.116608 78127.0 315.123138 5621.0 337.091034 6211.0 352.092743 46311.0 383.099609 3861.0 383.144379 27365.0 390.11676 33992.0 390.615448 4916.0 399.144409 20508.0 410.158325 55672.0 411.141418 139349.0 428.168274 3168102.0 428.368256 67470.0 484.126068 48491.0 542.170044 6026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109923 PEPMASS=450.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[5-cyclopropyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl)]-N-[2 -(5-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]cc(CCN=C(O)c3cc4nc(C5CC5)cc(C(F)(F)F)n4n3)c2c1 INCHI=InChI=1S/C22H20F3N5O/c1-12-2-5-16-15(8-12)14(11-27-16)6-7-26-21(31)18-10-20-28-17(13-3-4-13)9-19(22(23,24)25)30(20)29-18/h2,5,8-11,13,27H,3-4,6-7H2,1H3,(H,26,31) INCHIAUX=CLHYKPBCCXMSGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109923 SCANS=7489 67.143677 2960.0 91.054314 26452.0 97.113358 3292.0 117.42025 2957.0 209.526917 3412.0 223.062988 20844.0 314.115753 85810.0 315.121307 3763.0 328.430481 3409.0 390.102997 6294.0 409.143005 18648.0 418.1474 52136.0 418.648346 4712.0 429.657837 36228.0 430.157227 4634.0 431.102051 6537.0 447.674835 4952.0 450.150055 9703759.0 452.648132 3744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109924 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Norleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109924 SCANS=7490 55.30547 78457.0 63.35664 95160.0 66.735397 95874.0 69.070602 917521.0 86.097122 22982224.0 122.01992 163750.0 131.876205 86791.0 132.101791 196190.0 151.048721 97816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109925 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Norleucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109925 SCANS=7491 61.987839 3506.0 66.740257 1894.0 92.373367 2250.0 97.371361 2030.0 100.728149 2138.0 118.647758 1965.0 130.087433 305048.0 136.202728 2908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109926 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SYRINGALDEHYDE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1O INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109926 SCANS=7492 51.02351 5436.0 52.031521 2800.0 53.03907 37490.0 55.01833 4217.0 55.934681 4714.0 56.942669 42998.0 64.710114 2811.0 65.038918 4484.0 67.054619 41425.0 72.937447 524392.0 77.038673 4076.0 81.033699 20066.0 88.932159 48229.0 89.939972 34896.0 90.947792 201012.0 95.04921 1400590.0 97.968483 4273.0 99.948051 34499.0 100.931702 3669.0 102.947433 4168.0 105.044884 11722.0 106.942497 48203.0 107.950371 36108.0 108.958183 29238.0 111.875381 3611.0 112.955658 17154.0 113.963631 752410.0 114.068573 3275.0 117.958519 15217.0 118.942291 10457.0 118.967133 3837.0 122.001389 3147.0 123.043953 3216989.0 124.953194 18203.0 125.961327 33313.0 129.958725 11931.0 130.966064 59761.0 131.974182 262188.0 133.95253 3038.0 136.953293 5049.0 140.046677 641236.0 141.054626 5190.0 141.958511 429705.0 147.969391 12523.0 148.964417 4771.0 148.976837 104854.0 150.955887 15942.0 154.990128 42645.0 155.070114 1387167.0 155.974121 12240.0 159.968979 440869.0 171.993057 4095.0 173.080383 3814.0 177.957077 3729.0 177.979294 7319.0 182.984756 54898.0 183.065018 427629.0 261.847412 3067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109927 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SYRINGALDEHYDE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1O INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109927 SCANS=7493 51.023479 6042.0 53.03907 47462.0 55.018318 13822.0 56.94278 23121.0 65.038963 7160.0 67.054588 52948.0 72.937424 246150.0 73.93721 4370.0 77.038887 4078.0 79.021553 6848.0 81.033669 36583.0 82.379677 2871.0 84.959778 59790.0 86.9552 3581.0 88.931801 26329.0 89.939949 18847.0 90.947746 101180.0 95.049187 1811442.0 99.948067 17375.0 102.947411 6391.0 102.970047 4970.0 104.265327 4459.0 105.045113 22543.0 106.942734 11802.0 107.950127 12265.0 108.957962 12074.0 112.955658 5024.0 113.963631 271791.0 117.958603 4876.0 118.943207 3329.0 119.727623 3019.0 123.043961 4188457.0 123.397499 3885.0 124.952888 5185.0 125.023247 6132.0 125.961082 6443.0 130.966049 29704.0 131.974167 89955.0 140.046738 909876.0 141.054489 12724.0 141.958618 165224.0 148.976547 38936.0 150.956543 5765.0 154.946365 5324.0 155.07016 1734216.0 155.97551 21936.0 159.006744 40274.0 159.968994 188475.0 160.009644 33896.0 162.974655 4451.0 164.969421 5307.0 173.080841 12084.0 177.956207 14064.0 177.979813 4845.0 180.984116 6357.0 182.981842 31496.0 183.065048 549881.0 212.143417 3599.0 280.898987 2606.0 325.416595 3414.0 385.305939 3111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109928 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SYRINGALDEHYDE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1O INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109928 SCANS=7494 68.99157 4064.0 68.995461 62081.0 74.581093 2496.0 82.389793 2413.0 84.990593 5678.0 86.986237 86613.0 92.91996 4318.0 92.993713 39706.0 112.985649 489733.0 123.009018 3235.0 136.906845 2386.0 136.983551 188536.0 137.024704 2775.0 142.644531 2458.0 151.003616 283982.0 152.917389 2942.0 165.019455 5486.0 166.027176 1556101.0 180.911407 2772.0 180.973602 49500.0 181.050629 358968.0 181.896881 3272.0 212.198273 3821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109929 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SYRINGALDEHYDE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1O INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109929 SCANS=7495 57.620419 2620.0 62.16243 2208.0 63.660648 2605.0 67.998222 2185.0 92.920143 11402.0 92.993896 44965.0 104.301064 2715.0 112.98584 71724.0 136.910034 14243.0 136.983704 271508.0 151.003754 120503.0 151.041397 2446.0 166.027298 902372.0 180.973145 74194.0 180.989563 104338.0 181.050781 273094.0 250.895035 2177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109930 PEPMASS=434.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[4-hydroxy-2-methyl-5-(methylethyl )phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3cc(C(C)C)c(O)cc3C)cc2)c1 INCHI=InChI=1S/C26H27NO5/c1-15(2)22-14-23(16(3)10-24(22)28)27-26(30)18-8-6-17(7-9-18)25(29)19-11-20(31-4)13-21(12-19)32-5/h6-15,28H,1-5H3,(H,27,30) INCHIAUX=QWQFUQWGJUCFTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109930 SCANS=7496 68.777901 4160.0 73.965057 3182.0 79.054619 6184.0 79.430634 3566.0 91.054321 7573.0 104.02684 5161.0 105.0336 181231.0 107.049278 121325.0 109.064789 24745.0 110.374001 3865.0 113.222763 3959.0 121.028023 5083.0 121.063553 3291.0 122.060181 126630.0 125.059593 8572.0 136.236557 5618.0 137.059219 4797.0 137.419006 3501.0 148.039078 16029.0 149.096344 15560.0 150.054977 24337.0 151.039154 3969.0 164.106613 6267.0 165.054688 2115466.0 166.098801 4040.0 170.181442 4001.0 181.065857 7598.0 183.080566 15104.0 185.059082 5122.0 187.680588 3748.0 190.981705 3937.0 197.059448 3722.0 209.060837 4700.0 209.533661 4160.0 211.040421 4864.0 213.056183 6342.0 226.062271 44797.0 226.086288 24563.0 227.069946 20038.0 228.077499 15212.0 230.057831 6277.0 236.070938 18282.0 237.065842 8884.0 241.086197 54054.0 242.057907 8562.0 243.052979 83172.0 243.100067 55392.0 254.0811 911137.0 255.065002 151130.0 256.073242 6203.0 257.067078 14864.0 258.076111 73467.0 260.067841 7259.0 269.080627 1579168.0 270.085419 17815.0 271.091064 5798.0 273.075714 7048.0 285.099121 7404.0 296.129028 28754.0 300.122559 3990.0 348.122467 23222.0 370.679657 4380.0 374.138153 9137.0 377.124268 35305.0 392.148956 3573753.0 419.172668 20532.0 431.85202 5866.0 434.195984 8345889.0 436.559326 5076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109931 PEPMASS=432.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[4-hydroxy-2-methyl-5-(methylethyl )phenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3cc(C(C)C)c(O)cc3C)cc2)c1 INCHI=InChI=1S/C26H27NO5/c1-15(2)22-14-23(16(3)10-24(22)28)27-26(30)18-8-6-17(7-9-18)25(29)19-11-20(31-4)13-21(12-19)32-5/h6-15,28H,1-5H3,(H,27,30) INCHIAUX=QWQFUQWGJUCFTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109931 SCANS=7497 51.126671 2653.0 56.323441 2781.0 66.774323 2772.0 82.431801 3136.0 88.99939 2810.0 89.745888 2887.0 123.008957 5341.0 126.251503 2988.0 135.009354 5818.0 136.261108 4558.0 148.040588 54716.0 162.055466 3508.0 162.092636 5826.0 163.100082 4898.0 188.071533 16843.0 190.087601 175024.0 204.103668 4503.0 211.040573 3576.0 212.047028 3522.0 213.056747 7102.0 227.071411 3678.0 241.087646 52834.0 267.064697 2886.0 295.906433 3944.0 315.449921 3653.0 359.081207 13157.0 361.133728 15088.0 371.117218 11066.0 374.139862 15649.0 387.112701 20818.0 389.124695 150823.0 399.14856 6659.0 402.13504 224451.0 406.22702 3717.0 414.166199 4388.0 416.151428 15493.0 417.158539 1108595.0 432.181854 2777530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109932 PEPMASS=478.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[4-hydroxy-2-methyl-5-(methylethyl )phenyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3cc(C(C)C)c(O)cc3C)cc2)c1 INCHI=InChI=1S/C26H27NO5/c1-15(2)22-14-23(16(3)10-24(22)28)27-26(30)18-8-6-17(7-9-18)25(29)19-11-20(31-4)13-21(12-19)32-5/h6-15,28H,1-5H3,(H,27,30) INCHIAUX=QWQFUQWGJUCFTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109932 SCANS=7498 53.038689 2101.0 57.763302 2237.0 63.59079 2008.0 87.597321 2712.0 90.400009 2570.0 92.407204 2646.0 136.253342 2675.0 183.936264 2509.0 190.087463 18201.0 205.712891 2710.0 241.086395 4354.0 331.968658 2853.0 337.053436 2530.0 369.424103 2563.0 389.127655 4574.0 402.134094 5880.0 417.157806 68462.0 432.181274 242873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109933 PEPMASS=456.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[4-hydroxy-2-methyl-5-(methylethyl )phenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3cc(C(C)C)c(O)cc3C)cc2)c1 INCHI=InChI=1S/C26H27NO5/c1-15(2)22-14-23(16(3)10-24(22)28)27-26(30)18-8-6-17(7-9-18)25(29)19-11-20(31-4)13-21(12-19)32-5/h6-15,28H,1-5H3,(H,27,30) INCHIAUX=QWQFUQWGJUCFTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109933 SCANS=7499 54.909859 2441.0 63.527142 2481.0 90.981079 2609.0 93.401947 2861.0 99.180672 2893.0 115.446663 2577.0 184.171844 2833.0 212.73642 3911.0 261.137573 2688.0 275.522186 2403.0 441.154205 3344.0 456.177979 2122517.0 474.188477 11793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109934 PEPMASS=449.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-2,2-bis(3-methylphenyl)-2-hydro xyacetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C(O)(c2cccc(C)c2)c2cccc(C)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29)/b27-16+ INCHIAUX=ZTKJKRCYUUVUKS-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109934 SCANS=7500 67.850708 2880.0 80.709297 2459.0 82.40583 4064.0 95.347473 3047.0 103.773773 2549.0 105.010551 2604.0 107.073067 2948.0 109.064323 4620.0 113.022957 3475.0 118.064842 17155.0 119.049004 3689.0 119.08532 5057.0 124.051773 2918.0 134.059372 5067.0 135.043259 3293.0 138.957016 3429.0 139.075394 16806.0 146.060059 70389.0 152.047012 14996.0 152.06955 3520.0 156.041504 5889.0 162.242447 3195.0 164.070618 5818.0 165.069794 4947.0 167.085327 3540.0 169.085876 5521.0 176.057678 4956.0 178.075241 14233.0 179.085632 5956.0 180.066422 28595.0 180.093246 38716.0 181.101303 3845.0 193.102493 25342.0 194.083069 29934.0 194.110794 3979.0 195.067917 6454.0 195.088974 98436.0 195.116806 162838.0 196.096832 66252.0 206.060425 12080.0 207.116241 4881.0 208.111954 196612.0 209.092331 16070.0 210.127548 207373.0 210.150299 6801.0 218.09668 4003.0 221.083267 113848.0 221.106766 5061.0 235.121552 4114.0 236.10675 480477.0 237.114609 82210.0 238.123215 49868.0 241.572952 13464.0 250.578888 5129.0 282.111542 3692.0 314.600616 4797.0 339.137024 3387.0 342.148529 3969.0 357.168793 3862.0 382.14032 3003.0 386.171844 4374.0 402.187744 2907.0 403.200989 379415.0 404.185272 4231.0 414.17276 3540.0 431.196106 1603857.0 448.675262 14057.0 449.17041 20830.0 449.284973 5558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109935 PEPMASS=447.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-2,2-bis(3-methylphenyl)-2-hydro xyacetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C(O)(c2cccc(C)c2)c2cccc(C)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29)/b27-16+ INCHIAUX=ZTKJKRCYUUVUKS-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109935 SCANS=7501 50.440498 2392.0 61.093311 2410.0 71.597702 2766.0 73.973686 3285.0 92.401947 4239.0 112.985687 11998.0 117.246696 3217.0 119.050308 21520.0 130.992798 10210.0 136.016602 2757.0 136.24086 3126.0 146.961304 21486.0 147.020081 13622.0 149.034805 9856.0 163.027954 5656.0 164.022598 13644.0 174.956177 124313.0 178.03746 3323.0 179.04631 152105.0 183.885605 2815.0 193.062119 72336.0 194.069809 755839.0 194.988541 14174.0 208.608276 5923.0 208.627792 4632.0 209.093399 502440.0 211.077774 6014.0 211.113052 56779.0 221.057739 5848.0 242.943848 71831.0 253.083664 6709.0 310.930939 36967.0 333.16333 3078.0 378.917023 11998.0 426.977844 3511.0 446.996063 30358.0 447.192932 1122444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109936 PEPMASS=431.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-2,2-bis(3-methylphenyl)-2-hydro xyacetamide CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C(O)(c2cccc(C)c2)c2cccc(C)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29)/b27-16+ INCHIAUX=ZTKJKRCYUUVUKS-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109936 SCANS=7502 51.012348 3694.0 53.038761 3813.0 65.038979 5003.0 75.044212 4517.0 78.752457 3777.0 79.054466 21888.0 81.069977 15973.0 91.054169 25656.0 96.056671 6902.0 105.069817 20057.0 107.049919 4481.0 109.064842 29592.0 110.288033 3686.0 111.080383 5905.0 111.204063 3569.0 113.023033 16870.0 115.054329 17165.0 118.065002 120043.0 119.049049 15257.0 120.080437 5756.0 122.03598 19362.0 124.051842 21704.0 125.060547 4524.0 128.046371 25321.0 134.059952 28726.0 136.075729 18125.0 139.075378 73612.0 141.017975 19944.0 146.059921 458318.0 148.074829 9019.0 150.055313 24223.0 152.046829 63489.0 153.055923 3914.0 153.069458 15931.0 154.062424 35405.0 156.042145 45082.0 163.049393 6548.0 164.070938 60447.0 165.069702 88322.0 166.086929 5521.0 167.07164 5648.0 167.084839 31687.0 169.086365 29942.0 171.05455 4852.0 176.057663 21779.0 178.050049 7677.0 178.074905 91498.0 179.044769 8975.0 179.085434 67153.0 180.065994 122937.0 180.093124 358264.0 181.07196 7166.0 181.08699 6864.0 181.101868 14079.0 182.081512 6072.0 184.036453 7396.0 185.081131 16671.0 192.093063 15693.0 193.072418 18223.0 193.102295 109214.0 194.066055 28313.0 194.082886 125231.0 194.096939 10442.0 194.109924 26425.0 195.065323 73346.0 195.088882 413021.0 195.116669 1331475.0 196.075577 5183.0 196.096573 262124.0 206.059769 56555.0 207.117279 115140.0 208.111969 715952.0 209.092194 73423.0 210.127518 733317.0 218.096481 26292.0 219.081177 6462.0 220.075867 18507.0 220.112213 20010.0 221.083389 435996.0 222.091888 16765.0 230.58963 4715.0 234.090851 18075.0 235.119614 17798.0 236.106659 1810340.0 237.114624 256843.0 237.13707 4065.0 238.122345 231793.0 254.116898 35831.0 263.117554 23270.0 266.07901 4392.0 268.119141 7031.0 271.134552 5359.0 281.102875 4849.0 282.111725 61922.0 283.13327 5676.0 284.128998 47651.0 286.142975 6803.0 296.126038 37231.0 297.135895 47598.0 299.138794 17233.0 311.136871 20654.0 312.141907 5557.0 314.151886 4305.0 326.15387 4001.0 328.136597 5068.0 330.14859 4711.0 339.133301 34146.0 340.135376 9069.0 342.145874 45161.0 343.158325 4830.0 355.147461 5486.0 356.127106 7179.0 357.169952 52698.0 358.144379 24523.0 359.168182 6907.0 369.157959 4556.0 371.146423 5177.0 372.158936 7867.0 373.15976 28134.0 374.186859 6397.0 385.156158 5333.0 386.174957 33775.0 387.175507 8561.0 388.190247 32514.0 402.182037 7880.0 403.200989 1775875.0 404.18277 8941.0 413.188019 8347.0 414.172882 28712.0 416.174286 14502.0 431.195923 7530478.0 442.681824 4345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109937 PEPMASS=895.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-2,2-bis(3-methylphenyl)-2-hydro xyacetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C(O)(c2cccc(C)c2)c2cccc(C)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29)/b27-16+ INCHIAUX=ZTKJKRCYUUVUKS-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109937 SCANS=7503 66.752541 6117.0 67.24015 3939.0 72.905159 4269.0 82.30896 4065.0 90.647217 5291.0 104.301727 6071.0 119.050163 27754.0 136.232834 4517.0 136.405487 3836.0 137.997101 4437.0 147.019394 7793.0 148.33017 4094.0 163.027298 9136.0 164.022675 6593.0 166.22934 4173.0 178.037704 8225.0 179.046341 152006.0 193.06192 119171.0 194.069855 1283833.0 195.362228 4080.0 209.093384 451586.0 211.077316 6768.0 211.112717 56561.0 286.546997 4268.0 447.192932 2974842.0 543.007507 5084.0 885.089783 4635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109938 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4'-Dihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,16,18H INCHIAUX=GPGOCTLAUAHUQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109938 SCANS=7504 61.090401 2644.0 83.100693 2922.0 104.01284 3021.0 105.033348 39753.0 121.028282 135507.0 130.044952 2878.0 133.028229 82146.0 151.03833 3474.0 153.069366 11858.0 157.965027 3440.0 165.069351 6119.0 171.0802 16732.0 181.065002 27512.0 199.075211 37420.0 209.059143 35966.0 226.061264 4921.0 227.06955 17826.0 237.053482 11867.0 238.063095 3374.0 254.055786 7137.0 255.064728 7900790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109939 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,16,18H INCHIAUX=GPGOCTLAUAHUQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109939 SCANS=7505 52.033169 2139.0 58.715401 2121.0 65.195396 2471.0 70.287064 2287.0 84.711723 2641.0 88.60582 2171.0 88.688103 2469.0 92.391838 3289.0 103.920349 2824.0 104.302597 2377.0 116.928719 5762.0 123.045067 20283.0 125.003937 2555.0 129.118805 2218.0 133.02951 36624.0 147.092484 2590.0 163.098831 2474.0 181.065613 5492.0 189.004471 2747.0 196.04895 4922.0 197.060745 690178.0 204.989517 5631.0 208.052933 10183.0 208.975403 3391.0 208.993881 2902.0 209.06076 70215.0 224.045776 3163.0 225.055679 568562.0 232.983444 20260.0 253.050537 1288315.0 255.854568 2896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109940 PEPMASS=356.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(3-methoxyphenyl)methyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(9-13)10-19-16(22)11-25-18-20-15-8-3-2-7-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WUNZCTDLPIEOQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109940 SCANS=7506 52.07547 3029.0 73.939934 4141.0 78.046623 3468.0 91.054413 24061.0 109.064987 13443.0 121.064682 1964550.0 132.044266 913050.0 138.091217 1500196.0 145.039978 4427.0 150.054733 165014.0 191.027039 791263.0 193.042694 6928.0 218.186935 5700.0 219.021927 6705722.0 219.862518 4088.0 339.080505 5156.0 356.105499 1008426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109941 PEPMASS=354.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(3-methoxyphenyl)methyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(9-13)10-19-16(22)11-25-18-20-15-8-3-2-7-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WUNZCTDLPIEOQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109941 SCANS=7507 57.975151 4273.0 72.974808 4929.0 73.954247 2860.0 92.375847 3057.0 104.285423 2766.0 145.040878 60488.0 161.036133 37182.0 164.666351 3192.0 176.005478 3626.0 177.01297 74574.0 188.236984 3615.0 189.013199 25286.0 190.037476 3354.0 191.028748 184655.0 217.00737 61614.0 257.91452 3784.0 265.085907 41166.0 280.109467 2685529.0 297.073425 3165.0 299.60321 2960.0 320.10614 23461.0 354.092194 1383610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109942 PEPMASS=378.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(3-methoxyphenyl)methyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(9-13)10-19-16(22)11-25-18-20-15-8-3-2-7-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WUNZCTDLPIEOQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109942 SCANS=7508 55.57962 2893.0 59.234341 2752.0 60.078388 2822.0 67.587959 3087.0 110.635887 3614.0 110.648598 3753.0 116.594467 3276.0 129.26474 3492.0 167.021469 5370.0 185.381134 3781.0 210.003632 3187.0 213.009979 7207.0 213.029221 3855.0 215.024689 6960.0 221.561569 3324.0 232.041 25196.0 241.003708 329944.0 282.029785 3180.0 304.10376 22383.0 378.087494 6449589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109943 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Diosmetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O INCHI=InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 INCHIAUX=MBNGWHIJMBWFHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109943 SCANS=7509 55.20586 2580.0 56.683281 2214.0 64.998734 2216.0 104.41848 2370.0 136.221832 2878.0 256.037872 6266.0 284.032776 1011120.0 299.056152 1312683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109944 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Diosmetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O INCHI=InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 INCHIAUX=MBNGWHIJMBWFHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109944 SCANS=7510 66.747963 3484.0 71.914284 3130.0 82.401367 3331.0 117.339943 3252.0 118.660339 4180.0 153.018707 4369.0 155.197876 3632.0 157.982864 4026.0 200.90892 3571.0 237.705139 4095.0 258.051575 103012.0 283.093903 3975.0 286.046478 2534987.0 300.060852 5873.0 301.069885 12448241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109945 PEPMASS=599.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Diosmetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O INCHI=InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 INCHIAUX=MBNGWHIJMBWFHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109945 SCANS=7511 56.802448 3089.0 64.123123 2531.0 66.755821 2771.0 90.14917 2529.0 120.799667 2484.0 173.331207 2788.0 220.670837 3146.0 284.032928 137812.0 299.056061 351043.0 447.065918 3495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109946 PEPMASS=395.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000386970 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O INCHI=InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3 INCHIAUX=JGZOXTSCOZGQNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109946 SCANS=7512 63.87215 3057.0 65.474838 2953.0 75.433243 3844.0 82.390121 4536.0 92.366966 3715.0 105.915367 3780.0 109.950363 3205.0 119.307823 3022.0 136.193146 3299.0 145.028549 3420.0 146.036118 5466.0 147.044754 23616.0 150.031525 5026.0 151.039413 5440.0 163.038712 13078.0 164.046646 51496.0 177.017471 6073.0 178.026321 19950.0 179.033875 506359.0 184.734024 3549.0 189.018478 5920.0 191.033707 19124.0 192.041443 108491.0 200.664474 2996.0 208.036423 35417.0 221.059418 16536.0 222.099533 3095.0 223.678421 3197.0 249.054352 20128.0 253.048782 3515.0 265.048981 17607.0 269.082611 7408.0 270.188263 3615.0 279.029083 6155.0 282.051971 4745.0 293.044464 65999.0 294.052399 5661.0 297.039154 5565.0 297.076141 16288.0 307.060547 3450.0 307.60025 3309.0 309.075867 41393.0 310.04715 43206.0 312.061981 11474.0 321.03891 145820.0 321.105408 4935.0 325.071167 38381.0 333.074554 14286.0 337.03125 12418.0 337.070282 12550.0 338.041718 415632.0 349.109863 7551.0 351.08786 5101.0 352.056 5870.0 353.065277 4095721.0 367.118622 23002.0 377.107147 4527.0 379.080566 16116.0 395.071777 2852816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109947 PEPMASS=417.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000386970 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O INCHI=InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3 INCHIAUX=JGZOXTSCOZGQNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109947 SCANS=7513 64.611389 2639.0 77.268356 2351.0 84.232513 2672.0 95.419022 2783.0 134.73645 3036.0 143.796677 2845.0 317.342133 2750.0 347.854065 3489.0 375.851898 4392.0 393.860138 4499.0 402.022491 2482.0 417.05719 1984286.0 435.064728 17250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109948 PEPMASS=402.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Myriocin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O INCHI=InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 INCHIAUX=ZZIKIHCNFWXKDY-GNTQXERDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109948 SCANS=7514 51.782509 2383.0 52.463211 2788.0 55.79771 2732.0 56.05003 4723.0 57.07029 15422.0 58.029129 17022.0 60.044891 49819.0 66.735909 3195.0 67.054527 18817.0 69.070107 11756.0 72.044792 171964.0 79.054337 15370.0 80.049744 3024.0 81.07019 24667.0 82.065163 2553.0 83.012901 3801.0 83.049438 2525.0 83.085548 4226.0 85.10144 68392.0 86.060051 2917.0 88.039421 5093.0 90.05513 55698.0 91.054253 12025.0 93.069939 21177.0 94.065392 10996.0 95.085564 29884.0 97.06459 14749.0 97.101189 5205.0 98.059761 5700.0 100.039497 10579.0 104.034187 115124.0 105.069687 6753.0 107.048523 3366.0 107.085663 5735.0 109.10128 11080.0 111.080528 3101.0 113.096062 65791.0 117.069298 3345.0 118.049973 5168.0 119.085426 14381.0 121.101044 36055.0 125.502029 2914.0 131.085709 4814.0 133.100998 13676.0 135.117035 5218.0 138.054428 2967.0 141.127228 3175.0 145.101624 5274.0 147.117538 4973.0 149.132309 3054.0 157.101028 4408.0 159.116119 5400.0 161.131653 2909.0 175.111694 2913.0 231.210236 22477.0 241.215485 5062.0 249.221573 5482.0 266.247223 10445.0 267.231934 49706.0 290.247345 18848.0 292.264954 6322.0 302.247253 14831.0 304.263062 24316.0 318.242401 4885.0 320.258392 50297.0 322.273834 22557.0 332.395111 2767.0 336.253357 5670.0 338.268066 33503.0 348.254791 4046.0 349.23642 4075.0 356.279083 37285.0 366.261292 23032.0 384.273987 247251.0 402.284637 1750023.0 419.212708 3150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109949 PEPMASS=400.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Myriocin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O INCHI=InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 INCHIAUX=ZZIKIHCNFWXKDY-GNTQXERDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109949 SCANS=7515 66.740883 2926.0 72.008873 2542.0 74.024582 3660.0 74.863907 2378.0 80.744797 3061.0 82.395782 3046.0 86.019073 3267.0 86.024521 63229.0 92.371933 3104.0 104.035316 117918.0 104.282738 4139.0 104.764343 2426.0 124.712448 2475.0 125.129272 2705.0 136.205109 2740.0 145.752991 2177.0 155.729507 2484.0 295.229492 3500.0 334.240021 18335.0 352.248749 3827.0 370.263489 2599.0 400.270355 217587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109950 PEPMASS=424.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Myriocin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O INCHI=InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 INCHIAUX=ZZIKIHCNFWXKDY-GNTQXERDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109950 SCANS=7516 51.825779 2368.0 54.412151 2416.0 66.307533 2469.0 70.436813 2389.0 75.21302 2704.0 92.373154 2550.0 110.021332 13301.0 157.968384 2742.0 289.213257 19091.0 319.22403 363262.0 344.253723 18822.0 379.250977 3216.0 380.276672 5974.0 406.255859 47694.0 424.26651 933762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109951 PEPMASS=295.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aspartame CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccccc1)N=C(O)C(N)CC(=O)O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109951 SCANS=7517 57.07032 4548.0 60.542469 4033.0 67.576477 3190.0 70.029091 146190.0 77.447372 3704.0 81.069649 8159.0 84.081009 6512.0 85.064873 4738.0 85.236488 3367.0 88.039413 656174.0 91.054237 189704.0 91.060722 5098.0 95.230423 3689.0 98.023743 25670.0 99.007591 6722.0 103.053864 35980.0 106.019188 3381.0 114.564369 4130.0 119.072861 13471.0 120.080673 2924821.0 121.064598 206748.0 123.116493 27876.0 130.064911 180471.0 130.076035 6005.0 131.049026 120390.0 135.079605 13037.0 143.094147 31805.0 144.081009 25421.0 145.048996 3904.0 145.065506 3729.0 146.096283 4509.0 147.091248 22375.0 148.075104 4094.0 148.581909 3458.0 157.064224 40284.0 158.059708 4224.0 163.059769 5122.0 163.075134 186583.0 172.075378 145368.0 175.086395 820827.0 176.070175 16281.0 180.101639 3603852.0 182.059692 83037.0 185.409592 3302.0 189.102066 52128.0 190.06691 6435.0 190.085754 135996.0 190.12439 4369.0 193.137955 5525.0 200.070312 817761.0 202.107635 25687.0 203.081085 42033.0 204.800674 5183.0 216.123077 5521.0 217.096832 253901.0 217.484085 3352.0 218.080902 115589.0 223.486664 22676.0 223.821808 8183.0 225.565643 3477.0 228.065323 82942.0 234.179092 4726.0 235.107254 3187799.0 242.079147 8024.0 245.091599 408142.0 246.074387 25844.0 249.121735 22082.0 250.152603 6783.0 250.655624 4484.0 260.091217 1105667.0 261.497345 19612.0 261.830902 7176.0 263.102081 246094.0 275.363586 4465.0 277.117706 576114.0 278.101624 51893.0 281.172852 4072.0 294.860718 4490.0 295.128296 1025464.0 302.194672 7223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109952 PEPMASS=293.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Aspartame CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccccc1)N=C(O)C(N)CC(=O)O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109952 SCANS=7518 59.01342 2381.0 70.029442 60600.0 73.974457 2895.0 81.021606 9303.0 81.04541 13846.0 86.024513 11845.0 90.050537 2429.0 92.403061 2953.0 95.024872 4283.0 96.009132 9132.0 97.040718 34941.0 98.024513 26932.0 104.313789 2447.0 109.016708 3047.0 111.019669 2990.0 113.035637 15550.0 113.044746 2865.0 118.066116 3673.0 124.027672 9591.0 125.036057 13221.0 126.043854 4347.0 132.081787 2793.0 134.454544 2264.0 146.061005 124611.0 147.045456 3875.0 156.082275 3698.0 157.077454 3625.0 173.108353 16652.0 174.056168 53783.0 175.087631 10337.0 187.087708 2841.0 189.10434 8072.0 199.087448 14687.0 200.071671 368057.0 201.066605 15414.0 209.192398 2454.0 217.098236 190508.0 231.077347 4502.0 233.093887 4345.0 243.078415 16926.0 261.088165 427295.0 273.087158 3364.0 275.104248 60080.0 278.442047 2585.0 292.122803 2128.0 293.114349 171574.0 307.066925 2317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109953 PEPMASS=277.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aspartame CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccccc1)N=C(O)C(N)CC(=O)O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109953 SCANS=7519 53.7784 2327.0 56.31374 2403.0 58.978802 2526.0 68.079033 3415.0 70.029091 261962.0 74.126503 2306.0 82.410393 2472.0 91.054283 99756.0 103.054077 21882.0 119.048973 2878.0 120.080521 22063.0 121.064697 79084.0 129.069717 13169.0 130.064896 10541.0 131.049057 45388.0 135.080246 4676.0 144.080673 4680.0 145.064941 2742.0 146.05954 9961.0 146.096176 16894.0 147.091782 15689.0 148.075729 3568.0 157.064514 24401.0 163.074982 39114.0 170.188522 2986.0 172.075531 82212.0 175.086365 245745.0 180.101349 16058.0 182.059753 50041.0 186.054947 3947.0 189.101959 127360.0 199.085785 3554.0 200.070328 465912.0 203.081192 26864.0 217.096832 211955.0 227.081573 3524.0 228.065002 50512.0 235.107269 190833.0 242.079468 9378.0 245.091476 230376.0 253.879242 10826.0 260.091187 197282.0 277.117889 35326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109954 PEPMASS=229.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-methyl-3,10-dihydrobenzo[g]pteridine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2nc(=O)nc(O)c-2nc2ccccc21 INCHI=InChI=1S/C11H8N4O2/c1-15-7-5-3-2-4-6(7)12-8-9(15)13-11(17)14-10(8)16/h2-5H,1H3,(H,14,16,17) INCHIAUX=XJMWKAJCIMJIJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109954 SCANS=7520 62.213741 2960.0 77.039673 3159.0 84.080887 7030.0 112.112053 3567.0 117.044456 3731.0 126.623192 3082.0 131.060196 45537.0 143.048416 13243.0 147.055023 12723.0 158.071259 1782777.0 158.11676 40828.0 185.081177 14483.0 186.066116 1881923.0 214.048813 4624.0 228.173569 5828.0 229.071854 9505990.0 229.976364 7315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109955 PEPMASS=251.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-methyl-3,10-dihydrobenzo[g]pteridine-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2nc(=O)nc(O)c-2nc2ccccc21 INCHI=InChI=1S/C11H8N4O2/c1-15-7-5-3-2-4-6(7)12-8-9(15)13-11(17)14-10(8)16/h2-5H,1H3,(H,14,16,17) INCHIAUX=XJMWKAJCIMJIJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109955 SCANS=7521 55.032001 2219.0 64.427231 2304.0 98.984131 14491.0 118.671478 2375.0 130.116592 2074.0 140.360352 2814.0 141.141342 2296.0 145.088028 2061.0 158.002365 2075.0 220.671692 2431.0 251.053802 265008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109956 PEPMASS=445.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxa mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1OC INCHI=InChI=1S/C27H28N2O4/c1-18-22(13-14-28-27(30)20-9-12-25(31-2)26(15-20)32-3)23-16-21(10-11-24(23)29-18)33-17-19-7-5-4-6-8-19/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30) INCHIAUX=XWUKFYMUYRYSCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109956 SCANS=7522 51.02364 5361.0 65.03894 10785.0 66.046806 9694.0 68.997322 7030.0 72.526527 4384.0 72.905197 4510.0 79.018593 10462.0 79.054443 61830.0 81.03373 8328.0 81.069939 7967.0 81.182808 3994.0 91.054298 1045228.0 92.026016 5071.0 94.041222 32855.0 95.04937 6001.0 98.036179 19011.0 103.054176 18912.0 105.069946 6690.0 109.028252 28163.0 109.064713 51809.0 111.007317 18323.0 115.053673 7850.0 117.069733 527210.0 122.036148 56993.0 122.059837 22446.0 126.031036 50630.0 131.084976 6997.0 139.07515 27432.0 139.591461 5237.0 141.054611 18127.0 144.08049 17551.0 145.064377 11412.0 145.088089 49413.0 146.059479 18115.0 148.075241 30661.0 151.075485 6699.0 155.07048 75343.0 159.06752 17800.0 160.075516 408993.0 162.091339 10854.0 165.054428 12674559.0 166.057388 9823.0 167.060501 6217.0 169.064255 6103.0 172.075378 179095.0 173.083252 1266913.0 174.091064 643948.0 174.109192 4912.0 182.080902 69328.0 186.091049 287793.0 200.070114 7407.0 208.096436 731399.0 214.098602 9788.0 217.096802 1175703.0 224.081879 9666.0 229.122467 17821.0 231.103088 6030.0 234.091141 8515.0 236.103912 7490.0 236.143463 128745.0 238.122269 34704.0 240.079285 6847.0 246.127716 9074.0 248.106308 10567.0 249.114319 81023.0 252.136459 7611.0 255.070724 8506.0 255.100876 264019.0 262.12207 10929.0 263.128296 10898.0 264.137726 9954384.0 279.148865 5541.0 289.131592 5759.0 290.11792 7616.0 307.143555 79777.0 338.138977 6839.0 346.523834 5548.0 353.149536 49110.0 354.155518 10398.0 367.162354 15106.0 397.857178 5247.0 410.173126 21428.0 427.2005 93560.0 428.184601 458137.0 445.211029 7321987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109957 PEPMASS=467.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxa mide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1OC INCHI=InChI=1S/C27H28N2O4/c1-18-22(13-14-28-27(30)20-9-12-25(31-2)26(15-20)32-3)23-16-21(10-11-24(23)29-18)33-17-19-7-5-4-6-8-19/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30) INCHIAUX=XWUKFYMUYRYSCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109957 SCANS=7523 56.3634 4458.0 182.057388 884367.0 183.06543 17862.0 195.065323 34871.0 196.073441 18635.0 204.062286 8688.0 208.565506 17741.0 208.584717 4797.0 211.084076 34586.0 215.055328 8269.0 216.062683 156782.0 330.132568 19346.0 332.246613 5270.0 345.123688 8889.0 347.136841 19388.0 352.916168 5707.0 361.115631 54375.0 375.131439 75033.0 376.138519 7703722.0 389.153137 5883.0 452.166534 38438.0 464.563477 5820.0 467.193298 17944932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109958 PEPMASS=443.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxa mide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1OC INCHI=InChI=1S/C27H28N2O4/c1-18-22(13-14-28-27(30)20-9-12-25(31-2)26(15-20)32-3)23-16-21(10-11-24(23)29-18)33-17-19-7-5-4-6-8-19/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30) INCHIAUX=XWUKFYMUYRYSCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109958 SCANS=7524 68.995354 40001.0 76.405922 3700.0 82.417526 4155.0 85.675697 3016.0 102.956444 30896.0 112.985489 217198.0 118.030327 3178.0 144.045593 56810.0 145.05304 43695.0 151.027725 4510.0 158.061066 878913.0 159.068756 64724.0 161.048309 35525.0 162.055878 12830.0 164.035187 25499.0 166.049454 4334.0 170.944382 4520.0 171.068726 26799.0 172.685287 4788.0 173.048126 123119.0 174.056641 24356.0 178.050644 62482.0 180.066452 40783.0 188.035355 70939.0 190.051315 19224.0 191.058701 50711.0 208.334473 17521.0 225.065201 3922.0 235.099762 4341.0 238.932739 22329.0 256.932983 3257.0 262.123688 19134.0 306.91864 13366.0 337.117554 4980.0 352.142792 6275048.0 422.97348 3852.0 428.171967 5175.0 443.19754 3329690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109959 PEPMASS=489.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxa mide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1OC INCHI=InChI=1S/C27H28N2O4/c1-18-22(13-14-28-27(30)20-9-12-25(31-2)26(15-20)32-3)23-16-21(10-11-24(23)29-18)33-17-19-7-5-4-6-8-19/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30) INCHIAUX=XWUKFYMUYRYSCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109959 SCANS=7525 52.581699 2602.0 59.439571 2646.0 66.759758 3601.0 71.18985 2895.0 73.973129 2548.0 106.367233 2827.0 112.985336 2732.0 118.682762 3207.0 139.205338 2500.0 145.052963 4715.0 148.956573 16402.0 158.0159 3113.0 158.060928 108388.0 171.888474 2751.0 173.047821 15608.0 178.05011 4854.0 180.066788 3697.0 188.035339 4466.0 191.058167 3095.0 202.045898 2649.0 216.944031 10827.0 254.334671 2699.0 278.27829 2663.0 284.930847 15769.0 299.961975 2783.0 300.969879 2742.0 316.618103 2703.0 352.142609 659347.0 352.918915 15308.0 404.976837 11245.0 417.265533 2907.0 420.90329 3957.0 443.197266 945012.0 488.98291 13407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109960 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[(3,5-dimethoxyphenyl)(3-hydroxy-5-methylpyrazol-4-yl)methyl]methane-1,1-dicar bonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(c2c(O)n[nH]c2C)C(C#N)C#N)c1 INCHI=InChI=1S/C16H16N4O3/c1-9-14(16(21)20-19-9)15(11(7-17)8-18)10-4-12(22-2)6-13(5-10)23-3/h4-6,11,15H,1-3H3,(H2,19,20,21) INCHIAUX=SBVSOAVADOBQRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109960 SCANS=7526 78.138634 2751.0 84.044571 4427.0 84.959831 3099.0 89.449333 2987.0 91.054283 34218.0 92.363182 3523.0 99.055229 50159.0 104.273849 3731.0 124.050819 6990.0 137.059509 5481.0 139.07605 5420.0 148.050262 3544.0 149.023392 7311.0 150.066193 7188.0 150.708817 3424.0 164.07077 6889.0 172.06192 10642.0 172.076736 5472.0 175.061157 66109.0 175.076614 4537.0 187.086792 4924.0 188.070816 4368.0 190.09877 16652.0 200.073242 37417.0 201.065903 3588.0 204.103104 4691.0 206.081039 12035.0 212.999847 3292.0 213.0215 3785.0 215.081329 987289.0 216.08902 20428.0 217.097031 408508.0 218.094101 38258.0 230.080261 29319.0 231.114349 4244.0 232.084991 3414.0 233.09201 34495.0 238.064545 4755.0 238.096436 4016.0 239.094315 3969.0 240.052338 5239.0 241.084167 7351.0 247.107391 1221102.0 248.115265 285125.0 248.900177 25012.0 250.084 26093.0 253.08783 15394.0 254.092545 20587.0 255.075958 86343.0 257.115448 4524.0 258.087067 23770.0 264.075989 3832.0 266.092407 6433.0 266.911469 13831.0 267.087891 4691.0 268.109528 4951.0 269.092255 4865.0 270.092957 5471.0 270.124329 15842.0 271.095886 28509.0 272.102142 4939.0 273.084564 7850.0 273.111084 107851.0 281.082764 9706.0 281.106201 52472.0 282.111603 13484.0 286.118195 701507.0 296.102417 184100.0 298.105438 6866.0 311.110504 3950.0 313.128937 4007453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109961 PEPMASS=335.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[(3,5-dimethoxyphenyl)(3-hydroxy-5-methylpyrazol-4-yl)methyl]methane-1,1-dicar bonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(c2c(O)n[nH]c2C)C(C#N)C#N)c1 INCHI=InChI=1S/C16H16N4O3/c1-9-14(16(21)20-19-9)15(11(7-17)8-18)10-4-12(22-2)6-13(5-10)23-3/h4-6,11,15H,1-3H3,(H2,19,20,21) INCHIAUX=SBVSOAVADOBQRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109961 SCANS=7527 65.12204 2150.0 68.218231 2056.0 73.943527 2921.0 73.986237 2221.0 75.247017 2303.0 77.636467 2637.0 81.791634 2582.0 82.942337 2376.0 83.014709 2146.0 105.140503 2310.0 179.517426 2275.0 251.222717 2559.0 269.088318 13444.0 300.531281 2377.0 335.110809 759910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109962 PEPMASS=311.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[(3,5-dimethoxyphenyl)(3-hydroxy-5-methylpyrazol-4-yl)methyl]methane-1,1-dicar bonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(c2c(O)n[nH]c2C)C(C#N)C#N)c1 INCHI=InChI=1S/C16H16N4O3/c1-9-14(16(21)20-19-9)15(11(7-17)8-18)10-4-12(22-2)6-13(5-10)23-3/h4-6,11,15H,1-3H3,(H2,19,20,21) INCHIAUX=SBVSOAVADOBQRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109962 SCANS=7528 51.255138 2934.0 53.75116 2258.0 59.04393 2405.0 65.014267 50128.0 82.403252 2867.0 90.042328 2434.0 92.382362 4659.0 104.290649 3500.0 118.65773 2728.0 129.041672 2245.0 146.961502 24720.0 173.046799 41638.0 174.956085 226199.0 202.458588 2777.0 209.468658 5653.0 242.943207 41178.0 266.168457 2623.0 276.470001 2546.0 281.067413 10125.0 296.091431 66367.0 310.996002 15973.0 311.115021 737002.0 328.081818 2760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109963 PEPMASS=402.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-{N-[2-(2-methylindol-3-yl)ethyl]carbamoyl}phenyl)-2-thienylcarboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1NC(=O)c1cccs1 INCHI=InChI=1S/C23H21N3O2S/c1-15-16(17-7-2-4-9-19(17)25-15)12-13-24-22(27)18-8-3-5-10-20(18)26-23(28)21-11-6-14-29-21/h2-11,14,25H,12-13H2,1H3,(H,24,27)(H,26,28) INCHIAUX=FXBQJKLKNMBCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109963 SCANS=7529 61.987801 4166.0 82.995911 214297.0 92.385094 4062.0 101.21862 2755.0 129.976044 7255.0 130.067917 3805.0 131.309479 2822.0 157.983307 3801.0 161.035812 1347676.0 173.108383 16973.0 202.033539 7131.0 210.905319 4618.0 213.676453 2991.0 216.258636 2902.0 227.028671 105675.0 245.039017 112464.0 245.067032 4531.0 300.114899 17668.0 318.124725 422794.0 402.128479 3209110.0 427.32959 3344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109964 PEPMASS=426.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-{N-[2-(2-methylindol-3-yl)ethyl]carbamoyl}phenyl)-2-thienylcarboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1NC(=O)c1cccs1 INCHI=InChI=1S/C23H21N3O2S/c1-15-16(17-7-2-4-9-19(17)25-15)12-13-24-22(27)18-8-3-5-10-20(18)26-23(28)21-11-6-14-29-21/h2-11,14,25H,12-13H2,1H3,(H,24,27)(H,26,28) INCHIAUX=FXBQJKLKNMBCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109964 SCANS=7530 50.72789 3345.0 51.112659 3192.0 61.06675 3909.0 62.062801 3164.0 64.424461 3235.0 67.753769 4195.0 71.345543 3703.0 72.422073 3599.0 77.652969 3368.0 77.838364 3875.0 92.365463 4490.0 104.272232 4378.0 156.703583 3829.0 158.095993 14347.0 165.01239 6485.0 197.104675 24731.0 198.088043 7192.0 256.11795 8055.0 383.120392 4927.0 408.117218 4292.0 411.114807 6635.0 426.124268 17351530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109965 PEPMASS=404.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-{N-[2-(2-methylindol-3-yl)ethyl]carbamoyl}phenyl)-2-thienylcarboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1NC(=O)c1cccs1 INCHI=InChI=1S/C23H21N3O2S/c1-15-16(17-7-2-4-9-19(17)25-15)12-13-24-22(27)18-8-3-5-10-20(18)26-23(28)21-11-6-14-29-21/h2-11,14,25H,12-13H2,1H3,(H,24,27)(H,26,28) INCHIAUX=FXBQJKLKNMBCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109965 SCANS=7531 60.4384 3369.0 65.289177 3352.0 90.033867 3852.0 90.388519 3587.0 91.054222 4099.0 110.989723 105123.0 110.997871 5988.0 140.473984 3353.0 143.073196 20732.0 146.023712 606828.0 157.089172 25427.0 158.096497 7782573.0 162.091049 18353.0 173.107483 13465.0 174.091873 37145.0 175.123001 3012209.0 186.128647 4779.0 190.086609 19098.0 199.099258 18469.0 202.086441 7250.0 204.101929 22305.0 215.118011 17661.0 216.101624 5949.0 217.107346 15273.0 230.026978 3248208.0 242.063889 5086.0 257.128052 7380.0 344.132263 24209.0 357.988281 15086.0 361.132812 4110.0 373.175507 6313.0 386.144135 31303.0 389.129211 5728.0 403.146362 5380.0 404.142853 222308.0 630.69165 4526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109966 PEPMASS=438.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-{N-[2-(2-methylindol-3-yl)ethyl]carbamoyl}phenyl)-2-thienylcarboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1NC(=O)c1cccs1 INCHI=InChI=1S/C23H21N3O2S/c1-15-16(17-7-2-4-9-19(17)25-15)12-13-24-22(27)18-8-3-5-10-20(18)26-23(28)21-11-6-14-29-21/h2-11,14,25H,12-13H2,1H3,(H,24,27)(H,26,28) INCHIAUX=FXBQJKLKNMBCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109966 SCANS=7532 66.746262 2651.0 74.764969 2314.0 76.81292 2536.0 79.518143 2392.0 82.404472 2614.0 82.793137 2292.0 82.99585 5518.0 100.860542 2412.0 109.897987 2500.0 130.049988 3359.0 133.596497 2715.0 157.978943 2804.0 161.035751 66775.0 167.221466 2821.0 185.407867 2493.0 208.523865 4766.0 208.544296 4508.0 226.04007 2324.0 245.037628 3513.0 282.217773 2922.0 318.123596 20859.0 402.128418 243733.0 417.97995 9840.0 437.980194 22561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109967 PEPMASS=373.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3,5-dimethoxyphenyl)carbonylamino]-3-(3-nitrophenyl)propanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1 INCHI=InChI=1S/C18H18N2O7/c1-26-14-7-12(8-15(9-14)27-2)18(23)19-16(10-17(21)22)11-4-3-5-13(6-11)20(24)25/h3-9,16H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DHIIWFGOKXLNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109967 SCANS=7533 53.779881 1946.0 55.922821 2213.0 63.94199 2193.0 80.233902 2159.0 88.72065 2203.0 92.050171 5327.0 92.388451 2646.0 104.294868 2947.0 119.050011 5394.0 120.045532 9212.0 130.055481 2505.0 141.439972 2491.0 145.770859 2347.0 146.961258 14528.0 148.040451 4392.0 174.955246 42130.0 180.066391 44076.0 181.050827 3710.0 209.300018 5246.0 209.319473 3644.0 242.98526 3160.0 269.001099 3667.0 280.087006 3930.0 282.114777 4629.0 303.234985 4764.0 304.913574 54485.0 311.104919 21679.0 372.989716 5325.0 373.103912 88686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109968 PEPMASS=375.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,5-dimethoxyphenyl)carbonylamino]-3-(3-nitrophenyl)propanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1 INCHI=InChI=1S/C18H18N2O7/c1-26-14-7-12(8-15(9-14)27-2)18(23)19-16(10-17(21)22)11-4-3-5-13(6-11)20(24)25/h3-9,16H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DHIIWFGOKXLNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109968 SCANS=7534 53.03904 3622.0 60.980961 2678.0 63.36097 3005.0 77.755737 2867.0 91.634193 2669.0 92.376762 3895.0 109.064583 5754.0 112.001877 3043.0 122.036087 52740.0 125.059143 10684.0 135.055023 3272.0 137.059555 23076.0 139.075195 16653.0 151.049789 19417.0 155.059128 8028.0 155.070007 345123.0 165.054459 3699260.0 176.034088 13019.0 178.086594 3879.0 182.081085 50258.0 183.06514 40785.0 233.964951 3393.0 298.07016 12668.0 315.098846 22022.0 357.107239 77827.0 375.118011 313858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109969 PEPMASS=747.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3,5-dimethoxyphenyl)carbonylamino]-3-(3-nitrophenyl)propanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1 INCHI=InChI=1S/C18H18N2O7/c1-26-14-7-12(8-15(9-14)27-2)18(23)19-16(10-17(21)22)11-4-3-5-13(6-11)20(24)25/h3-9,16H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DHIIWFGOKXLNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109969 SCANS=7535 63.12978 3710.0 68.055687 4314.0 73.968773 4536.0 82.414299 4346.0 92.393692 4440.0 136.233597 4211.0 148.040283 4679.0 151.258713 4245.0 173.199753 3766.0 180.066666 1279656.0 192.029999 43496.0 277.076294 4317.0 303.243774 16927.0 311.100281 5690.0 329.114441 21245.0 373.104156 4836735.0 439.03891 3961.0 747.218567 24488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109970 PEPMASS=397.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,5-dimethoxyphenyl)carbonylamino]-3-(3-nitrophenyl)propanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1 INCHI=InChI=1S/C18H18N2O7/c1-26-14-7-12(8-15(9-14)27-2)18(23)19-16(10-17(21)22)11-4-3-5-13(6-11)20(24)25/h3-9,16H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DHIIWFGOKXLNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109970 SCANS=7536 54.373131 2474.0 55.697189 2279.0 66.742981 2620.0 92.377289 3384.0 119.050827 2485.0 136.209442 2964.0 139.091721 2438.0 149.114029 2607.0 165.05336 2871.0 198.479767 2773.0 306.831696 2431.0 397.099792 1290046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109971 PEPMASS=344.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl (2E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C(C#N)=Cc1cc(OC)c(OC)cc1OC INCHI=InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3/b12-7+ INCHIAUX=FSIUMWMOEGIHJM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109971 SCANS=7537 66.748489 7919.0 73.960114 10711.0 84.825493 7923.0 92.384003 11454.0 102.305702 8247.0 110.478897 8224.0 135.477325 7921.0 138.999786 8554.0 152.627945 7827.0 157.98201 8903.0 231.193573 10020.0 246.075211 10634.0 286.069275 17329.0 328.937469 9176.0 329.087433 44839.0 344.10968 24253662.0 345.774902 9189.0 356.414642 10220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109972 PEPMASS=322.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl (2E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C(C#N)=Cc1cc(OC)c(OC)cc1OC INCHI=InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3/b12-7+ INCHIAUX=FSIUMWMOEGIHJM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109972 SCANS=7538 52.448261 3025.0 59.049591 45314.0 73.95784 4087.0 84.694168 3264.0 86.443863 3297.0 86.549026 3488.0 132.044189 4959.0 136.218109 4260.0 144.04454 3483.0 149.730057 3417.0 158.060287 20581.0 160.039276 7809.0 161.576126 3240.0 171.070251 4038.0 178.062592 15449.0 186.05513 13912.0 187.062485 60934.0 188.034271 41347.0 188.070175 28062.0 190.086929 12991.0 191.06987 32951.0 202.049057 8530.0 203.057236 119269.0 203.358032 3805.0 208.478745 11327.0 208.500137 6300.0 210.355911 5031.0 215.057449 46671.0 216.028854 311548.0 216.063232 32860.0 218.041092 3505.0 218.080963 45544.0 219.064819 47286.0 231.052292 2185493.0 246.075638 8146878.0 249.057968 13257.0 264.08197 20143.0 290.101532 7278.0 307.100159 6348.0 322.121826 108710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109973 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alprostadil CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109973 SCANS=7539 57.033859 11486.0 59.013401 27608.0 66.75396 2518.0 67.054878 3663.0 82.416489 3022.0 83.050011 5108.0 95.049911 4349.0 106.04229 2876.0 109.065758 33827.0 111.081482 4449.0 113.097214 79352.0 117.216187 3013.0 121.065453 5218.0 123.081528 14734.0 125.060516 6656.0 137.097137 47466.0 145.712875 2728.0 161.096878 4766.0 163.112686 18804.0 174.08812 2499.0 177.128128 20375.0 179.14357 4201.0 185.117905 3883.0 185.392914 2548.0 188.120117 4562.0 189.129105 11742.0 190.137146 4463.0 191.144287 99010.0 209.118332 52969.0 216.94458 3430.0 217.122391 4728.0 219.175629 54972.0 221.118118 52121.0 223.133835 64646.0 235.13385 627714.0 245.191269 6425.0 255.211258 5966.0 271.206329 4940.0 273.222198 260070.0 275.201508 13383.0 284.911438 3254.0 299.200958 13082.0 317.212067 2050594.0 329.649689 3063.0 335.222534 442525.0 353.233276 196232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109974 PEPMASS=337.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alprostadil CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109974 SCANS=7540 55.018299 10323.0 55.054749 33286.0 57.034012 4430.0 57.07029 10251.0 58.796162 2891.0 67.054642 76452.0 69.070282 32762.0 71.013138 28830.0 71.085793 11947.0 73.047333 2129.0 73.949707 3030.0 79.054558 33225.0 81.070221 72219.0 82.397583 3538.0 83.049469 5896.0 83.085709 37635.0 85.065041 6570.0 91.054367 30654.0 93.070053 66085.0 95.049057 24835.0 95.08564 65804.0 97.064758 13644.0 97.101097 15896.0 99.080467 4522.0 105.069839 41465.0 107.049263 10420.0 107.085411 36429.0 109.06485 13148.0 109.101242 34507.0 111.080482 38509.0 111.116524 3436.0 113.096519 4002.0 117.06955 26839.0 119.0858 31524.0 121.064796 13495.0 121.101013 30742.0 123.043907 5326.0 123.116898 17229.0 125.096268 9784.0 129.070129 19454.0 131.085526 39437.0 133.06517 12127.0 133.101105 31006.0 135.07959 4975.0 135.116867 24632.0 137.096451 3536.0 137.132538 6179.0 139.111557 3549.0 143.085556 16968.0 145.1008 22035.0 147.080353 12339.0 147.116867 52660.0 149.096054 5132.0 149.132416 36196.0 153.127151 10995.0 157.101028 25648.0 159.116516 26552.0 161.096298 4747.0 161.132019 20007.0 163.111862 6538.0 163.148315 9741.0 165.127106 14051.0 169.101349 5379.0 171.117447 26484.0 173.132095 43782.0 175.11142 17602.0 175.148254 25459.0 177.127228 16499.0 179.143127 3367.0 181.102737 3951.0 183.117462 4547.0 185.132004 25547.0 187.148056 13976.0 189.12738 31355.0 189.163422 4435.0 191.142639 27246.0 193.122314 37893.0 193.159164 3867.0 195.137787 3779.0 197.133377 3193.0 197.426346 3182.0 199.114029 3226.0 199.147736 16009.0 201.127991 3190.0 203.108398 21341.0 203.142929 34011.0 205.121948 11862.0 207.138412 10685.0 209.115341 5405.0 209.134293 4526.0 209.152863 4831.0 211.132294 12114.0 213.163528 6635.0 217.121887 3763.0 217.1586 5395.0 219.138275 5295.0 221.11731 13369.0 221.152725 15974.0 227.179001 3475.0 229.195282 6314.0 231.137848 4355.0 231.209473 2840.0 233.152313 3441.0 239.127335 3680.0 243.743851 3339.0 245.154358 5454.0 245.189224 2975.0 245.226807 11953.0 247.205368 5176.0 249.147888 5162.0 249.221207 14064.0 255.210022 36730.0 257.190826 9525.0 259.169464 5046.0 261.220551 6097.0 263.200043 36569.0 265.189026 6031.0 265.218994 43671.0 271.206238 5670.0 273.220856 74182.0 275.200897 52969.0 277.21579 5053.0 283.205322 55445.0 289.215729 257620.0 291.231659 98688.0 301.215759 422386.0 319.226257 561514.0 337.236725 268810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109975 PEPMASS=377.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alprostadil CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109975 SCANS=7541 55.03986 2853.0 59.940319 2673.0 66.74543 3095.0 67.054657 5153.0 76.343826 2891.0 86.120293 2864.0 104.292801 3364.0 110.164749 2977.0 118.208397 2975.0 174.961533 3126.0 301.218842 5656.0 319.224945 5934.0 356.210602 26147.0 356.712189 27593.0 359.218201 56523.0 375.183868 11437.0 377.229553 7692191.0 379.122894 3609.0 393.196136 23974.0 395.226288 6897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109976 PEPMASS=707.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alprostadil CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109976 SCANS=7542 59.013199 5891.0 66.835197 3681.0 68.817429 3597.0 109.065392 7715.0 113.097076 31281.0 123.081413 4627.0 137.09729 27506.0 174.806137 3615.0 185.118469 6148.0 191.143799 43924.0 209.117371 38005.0 209.369522 6327.0 209.388123 4669.0 212.376511 3952.0 217.123749 4263.0 219.174835 36503.0 221.118149 36814.0 223.133453 41316.0 231.103333 4578.0 235.133743 339407.0 273.222015 216156.0 273.255768 5674.0 299.200989 6958.0 317.211914 1085347.0 335.175476 6616.0 335.222534 334906.0 353.233154 1861051.0 354.235382 7054.0 435.865509 3979.0 707.471497 23528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109977 PEPMASS=477.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(4-methoxyphe nyl)methyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C27H25ClN2O4/c1-17-23(15-26(31)29-16-18-4-10-21(33-2)11-5-18)24-14-22(34-3)12-13-25(24)30(17)27(32)19-6-8-20(28)9-7-19/h4-14H,15-16H2,1-3H3,(H,29,31) INCHIAUX=AMWAJXHAKCWFJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109977 SCANS=7543 51.023479 7398.0 56.311661 3225.0 56.598339 4058.0 60.07032 3295.0 65.039162 5334.0 68.837547 3948.0 73.95282 3351.0 77.038834 5939.0 77.808937 3933.0 78.046341 38786.0 82.401421 4576.0 86.999496 7845.0 90.046463 5333.0 91.054153 67534.0 95.049454 3909.0 106.041107 18430.0 120.719902 5088.0 121.064697 13359835.0 138.994415 2003117.0 139.019516 14342.0 166.123245 5273.0 208.396072 18856.0 312.077881 22606.0 340.072205 7831.0 341.106384 4920.0 369.099243 515035.0 432.132843 16626.0 436.192352 7929.0 477.156616 1451242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109978 PEPMASS=499.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(4-methoxyphe nyl)methyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C27H25ClN2O4/c1-17-23(15-26(31)29-16-18-4-10-21(33-2)11-5-18)24-14-22(34-3)12-13-25(24)30(17)27(32)19-6-8-20(28)9-7-19/h4-14H,15-16H2,1-3H3,(H,29,31) INCHIAUX=AMWAJXHAKCWFJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109978 SCANS=7544 53.016201 2987.0 60.30611 2838.0 68.431557 3509.0 90.976768 35293.0 92.367073 3878.0 104.274719 3372.0 131.304184 2943.0 157.945496 3243.0 158.964096 19022.0 220.611313 3387.0 226.950851 60267.0 294.939209 6894.0 362.925171 6975.0 402.187592 3538.0 430.91452 4677.0 484.116089 8015.0 496.250122 5097.0 499.138733 6770589.0 502.052917 5124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109979 PEPMASS=521.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(4-methoxyphe nyl)methyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C27H25ClN2O4/c1-17-23(15-26(31)29-16-18-4-10-21(33-2)11-5-18)24-14-22(34-3)12-13-25(24)30(17)27(32)19-6-8-20(28)9-7-19/h4-14H,15-16H2,1-3H3,(H,29,31) INCHIAUX=AMWAJXHAKCWFJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109979 SCANS=7545 82.403488 2433.0 92.384216 2686.0 103.656914 3180.0 104.286888 2983.0 112.985619 323772.0 118.655563 3143.0 154.990326 57335.0 180.973145 59706.0 212.824066 2693.0 248.960358 217194.0 249.523666 2918.0 258.370667 2925.0 316.947754 136811.0 322.133423 3505.0 337.155792 55086.0 384.935028 142719.0 416.977448 4619.0 434.465363 3237.0 452.922607 27698.0 475.141174 24131.0 520.984985 11437.0 521.148071 18038.0 649.324341 3582.0 726.872986 3387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109980 PEPMASS=511.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(4-methoxyphe nyl)methyl]acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C27H25ClN2O4/c1-17-23(15-26(31)29-16-18-4-10-21(33-2)11-5-18)24-14-22(34-3)12-13-25(24)30(17)27(32)19-6-8-20(28)9-7-19/h4-14H,15-16H2,1-3H3,(H,29,31) INCHIAUX=AMWAJXHAKCWFJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109980 SCANS=7546 59.302391 2325.0 82.401863 3451.0 102.956757 38359.0 112.985817 15215.0 136.217987 3097.0 156.986908 5574.0 170.945282 3358.0 180.973389 3281.0 238.931244 34362.0 248.959961 5278.0 266.963135 2865.0 306.91925 19532.0 332.052551 3187.0 374.90744 17062.0 442.893005 4112.0 510.979645 10549.0 511.12088 38099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109981 PEPMASS=399.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-({[4-(tert-butyl)phenyl]sulfonyl}amino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25) INCHIAUX=OFXQTTQOWIQPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109981 SCANS=7547 63.961948 59074.0 68.307083 2710.0 72.008812 45885.0 75.698578 2909.0 82.414513 4138.0 82.419403 3404.0 92.396584 2983.0 104.308281 4174.0 108.021973 4957.0 116.050529 12139.0 118.680603 2851.0 136.242004 3312.0 142.066208 139598.0 149.097321 15219.0 157.998062 3025.0 162.10553 3225.0 186.055908 76125.0 194.923492 3277.0 197.064255 1777870.0 209.431976 12071.0 212.075012 134127.0 251.250244 3011.0 266.986664 5581.0 291.184784 3396.0 307.135376 3082.0 320.556732 3097.0 332.977814 6343.0 378.981049 13387.0 399.138519 2734964.0 405.906891 3004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109982 PEPMASS=401.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-({[4-(tert-butyl)phenyl]sulfonyl}amino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25) INCHIAUX=OFXQTTQOWIQPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109982 SCANS=7548 53.94746 2733.0 57.0704 5660.0 59.21101 3149.0 67.054779 3108.0 78.73291 2749.0 91.054527 4411.0 105.069748 5337.0 118.064957 75250.0 130.065033 211278.0 130.076126 6764.0 131.071655 4359.0 132.08075 60249.0 132.090714 4263.0 142.064957 6674.0 143.072968 4952.0 144.045029 5264.0 144.080658 136360.0 146.059937 745285.0 151.112122 3934.0 156.068176 4633.0 157.064301 3761.0 157.075897 328595.0 158.083755 1215502.0 159.091537 513569.0 160.075546 5250.0 161.10733 22257.0 170.059982 67847.0 188.070404 2141198.0 197.062592 23828.0 203.081635 61518.0 204.089401 6114.0 353.677765 3901.0 355.146851 1281020.0 384.126129 3788.0 401.152374 1138643.0 407.081665 3260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109983 PEPMASS=423.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-({[4-(tert-butyl)phenyl]sulfonyl}amino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25) INCHIAUX=OFXQTTQOWIQPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109983 SCANS=7549 51.624371 4105.0 58.497608 2883.0 60.443298 2674.0 63.857811 2613.0 82.401283 2854.0 109.947746 3280.0 124.610786 2813.0 182.057724 6585.0 192.845612 2840.0 210.05249 15614.0 210.512253 3129.0 210.531479 3037.0 236.072708 4457.0 240.886002 3456.0 266.677032 2985.0 266.984161 2731.0 299.666962 3381.0 303.10083 3641.0 362.819733 3297.0 423.134399 4898206.0 441.144379 15274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109984 PEPMASS=799.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-({[4-(tert-butyl)phenyl]sulfonyl}amino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25) INCHIAUX=OFXQTTQOWIQPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109984 SCANS=7550 56.752491 3615.0 63.962009 32531.0 70.752243 3712.0 72.008827 45009.0 72.395844 3615.0 81.549339 4314.0 82.258163 3979.0 89.531914 4114.0 92.396713 5589.0 93.48777 4413.0 116.050171 18847.0 142.066223 147426.0 186.056091 83814.0 197.064346 1914739.0 208.10228 17761.0 212.075348 108169.0 291.186127 6811.0 324.928009 4051.0 399.138733 4467418.0 444.946381 4247.0 799.284058 76361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109985 PEPMASS=435.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digoxigenin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109985 SCANS=7551 73.965942 4916.0 81.034439 23561.0 83.014 21450.0 93.034653 156331.0 109.02906 5136.0 119.050407 134809.0 123.045357 291508.0 125.024551 624376.0 135.045258 7663.0 139.039993 7955.0 148.807632 3905.0 149.024506 111132.0 151.003418 23589.0 152.335449 4510.0 161.468582 4320.0 163.039505 8781.0 165.055481 27700.0 167.035187 5025825.0 168.038696 8300.0 174.956375 6066.0 179.035233 465676.0 187.077087 16746.0 189.055923 6013.0 191.035355 82910.0 203.035507 6113.0 212.007965 5254.0 229.087387 80946.0 255.066635 25612.0 269.083282 9272.0 273.077209 16861890.0 274.081146 63368.0 297.076538 88226.0 304.913727 14697.0 307.116516 4426.0 315.087158 82299.0 327.235168 5506.0 339.084625 6458.0 382.731903 4189.0 389.233795 85015.0 435.130219 2833551.0 435.233124 587939.0 436.13089 7149.0 630.450989 4843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109986 PEPMASS=391.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Digoxigenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109986 SCANS=7552 53.375641 3682.0 55.054531 4471.0 60.87896 3226.0 65.738663 3431.0 66.165337 3811.0 66.737389 4755.0 67.054428 34059.0 69.070084 18375.0 74.077011 3352.0 79.054443 37540.0 81.070053 113350.0 83.049149 3867.0 83.085518 8569.0 85.065033 3600.0 91.054176 59335.0 93.069908 89733.0 95.048668 4465.0 95.085426 91288.0 97.064507 7348.0 105.069763 168363.0 107.085342 160028.0 109.064636 34355.0 109.101028 68201.0 111.044006 6427.0 111.080254 6650.0 117.070053 33489.0 119.048767 4258.0 119.085411 115274.0 121.064537 16443.0 121.100929 69593.0 123.080002 6417.0 123.116272 7292.0 125.059547 134996.0 128.105423 3312.0 129.069672 20597.0 131.085281 78780.0 133.064438 4622.0 133.100967 118227.0 135.079865 16177.0 135.116714 60453.0 137.059479 8062.0 137.096252 4416.0 139.07518 6600.0 141.05426 3379.0 141.070175 6723.0 143.085358 80616.0 145.100998 137963.0 147.080109 17574.0 147.116669 325791.0 149.022934 20053.0 149.059265 17256.0 149.09549 8870.0 149.132019 37040.0 151.074142 16276.0 153.054413 378498.0 155.070175 352537.0 155.084946 35644.0 157.100769 72038.0 157.956573 4242.0 159.079987 7048.0 159.116623 129352.0 161.096024 20456.0 161.132233 657249.0 163.07515 119209.0 163.147995 16161.0 165.090302 5815.0 165.127014 6716.0 167.070587 30954.0 167.084518 6875.0 168.094254 3802.0 169.101028 38788.0 171.079819 20270.0 171.116516 50616.0 173.095703 19165.0 173.132217 59304.0 175.07547 57973.0 175.110504 7100.0 175.147827 16039.0 177.090546 55347.0 177.126968 4600.0 179.14328 7560.0 181.084641 5012.0 181.100632 29410.0 182.107162 4739.0 183.079239 3674.0 183.116562 71396.0 185.095154 14954.0 185.132263 78499.0 187.075455 49183.0 187.111755 8340.0 187.147614 74307.0 189.090607 221860.0 189.163284 114192.0 191.106339 35017.0 193.085098 6525.0 195.100357 3676.0 195.117142 42439.0 197.095505 4020.0 197.132217 72836.0 199.07431 6051.0 199.111374 7294.0 199.147629 100204.0 201.090759 27079.0 201.126938 17490.0 201.163147 173475.0 203.106842 43620.0 203.143112 7563.0 205.121994 5310.0 207.099701 38959.0 209.095581 4910.0 209.133026 43823.0 210.385666 6600.0 211.111069 19710.0 211.147644 51541.0 213.090363 15456.0 213.126648 17193.0 213.163284 68541.0 215.107239 32586.0 215.1427 17022.0 215.17894 62019.0 217.12178 21427.0 217.157822 26875.0 221.133606 8424.0 223.110397 6045.0 223.147614 28509.0 225.126953 19289.0 225.164139 28052.0 227.1064 54196.0 227.143143 22297.0 227.180557 15609.0 229.122055 104912.0 229.159302 14544.0 231.137314 14899.0 231.174042 8801.0 235.148529 32733.0 237.126984 6501.0 237.163391 24964.0 239.179214 19866.0 241.121872 70455.0 243.137543 86292.0 243.169464 5802.0 245.152786 4826.0 247.132355 23132.0 249.164276 32418.0 251.17836 41526.0 252.185745 4601.0 253.120789 4912.0 253.194824 36072.0 255.136688 57235.0 257.153137 14979.0 259.132355 16367.0 261.14682 5201.0 263.142181 15951.0 263.179291 25265.0 265.195343 13384.0 267.139801 5871.0 267.173401 20598.0 267.20636 10032.0 269.15271 7489.0 275.178711 15035.0 277.194855 70893.0 279.174469 8282.0 281.153046 38421.0 281.189453 13044.0 281.225739 6626.0 283.168976 15842.0 285.181854 26227.0 291.175018 13106.0 291.209839 150078.0 293.192688 4294.0 293.226013 31011.0 295.168304 26495.0 295.205658 38458.0 297.186676 5044.0 301.194946 21262.0 309.184174 25972.0 309.220001 233700.0 311.200256 5839.0 311.235748 24477.0 313.216766 15835.0 319.204803 189927.0 322.194733 5726.0 325.214508 7358.0 327.230347 59125.0 329.248413 4795.0 331.047943 14420.0 337.215332 2148277.0 355.225891 4412990.0 373.23642 2116463.0 391.246857 1595470.0 414.263306 4259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109987 PEPMASS=413.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Digoxigenin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109987 SCANS=7553 52.000839 3289.0 58.724289 3061.0 75.485367 3726.0 78.514313 3675.0 80.724983 3994.0 82.404282 3618.0 89.687302 3291.0 92.386017 3132.0 104.298119 3714.0 135.057983 3356.0 411.065186 15225.0 413.228638 11655037.0 415.410583 6952.0 431.239075 803652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109988 PEPMASS=425.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digoxigenin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109988 SCANS=7554 82.57122 2157.0 92.384003 2632.0 105.957039 2556.0 110.003899 2315.0 208.362701 14384.0 278.169312 2962.0 425.210663 283626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109989 PEPMASS=281.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(methylsulfonyl)amino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) INCHIAUX=QVUHJFKDUNYLJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109989 SCANS=7555 63.95813 3294.0 63.962029 125348.0 72.008827 172592.0 74.024696 5448.0 78.985764 762199.0 82.411339 3166.0 93.996841 123037.0 110.502586 3230.0 116.050507 59488.0 130.282211 2633.0 132.984222 3051.0 142.066406 57159.0 152.003067 9684.0 157.07634 2882.0 159.093155 31618.0 164.939011 2659.0 186.056061 36447.0 203.082748 738096.0 207.389633 2573.0 243.145462 2789.0 263.048981 11382.0 281.060272 1792201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109990 PEPMASS=283.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(methylsulfonyl)amino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) INCHIAUX=QVUHJFKDUNYLJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109990 SCANS=7556 63.497799 2617.0 66.721786 2666.0 71.971024 2727.0 82.400093 2781.0 84.219742 2790.0 98.474579 2755.0 99.262329 2728.0 100.985657 2573.0 101.200493 2582.0 111.122589 2988.0 118.065018 38909.0 118.310829 2564.0 130.065109 365196.0 131.073303 11625.0 132.080902 14345.0 133.925735 3176.0 143.073517 5189.0 144.080856 76519.0 146.060059 352509.0 156.067535 3838.0 157.064194 5100.0 157.076019 288793.0 158.083893 1694485.0 159.091919 15419.0 160.076401 4438.0 169.076004 3008.0 170.060059 114235.0 188.070572 1028001.0 224.543167 2853.0 231.899796 4692.0 237.069122 1829194.0 241.884476 6619.0 259.89505 6003.0 265.063416 27127.0 283.074402 642466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109991 PEPMASS=305.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(methylsulfonyl)amino]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) INCHIAUX=QVUHJFKDUNYLJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109991 SCANS=7557 64.726387 2508.0 92.381859 3251.0 117.993423 4218.0 130.065094 4377.0 210.052444 14954.0 220.004654 3521.0 263.977692 10171.0 305.056366 3857663.0 323.068298 3133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109992 PEPMASS=563.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(methylsulfonyl)amino]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) INCHIAUX=QVUHJFKDUNYLJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109992 SCANS=7558 52.963779 2800.0 63.962101 48615.0 66.074501 3007.0 68.720032 2891.0 69.717247 2999.0 72.008957 77167.0 73.963074 3070.0 78.985817 377286.0 80.960991 2726.0 82.408882 3900.0 84.408783 2984.0 93.996834 48315.0 116.050842 17148.0 142.066132 23695.0 159.092682 7312.0 186.056229 24347.0 203.082718 386797.0 281.060211 2219472.0 455.46106 3093.0 543.654663 3705.0 563.130371 17933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109993 PEPMASS=467.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(1,1-dioxobenzo[d]1,2-thiazolin-3-yl)(2-chlorophenyl)amino]ethyl (2E)-3-phe nylprop-2-enoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl INCHI=InChI=1S/C24H19ClN2O4S/c25-20-11-5-6-12-21(20)27(24-19-10-4-7-13-22(19)32(29,30)26-24)16-17-31-23(28)15-14-18-8-2-1-3-9-18/h1-15H,16-17H2/b15-14+ INCHIAUX=FFRNRGCLQSQHGC-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109993 SCANS=7559 55.242142 2779.0 59.796169 3194.0 66.745628 3257.0 82.402672 3640.0 103.054138 367881.0 104.292023 3352.0 131.049103 2764772.0 136.221207 3961.0 138.009933 4547.0 144.080978 3780.0 153.034012 7417.0 175.075424 39775.0 190.254684 3245.0 219.090866 41109.0 226.320862 3222.0 227.344193 3220.0 235.086761 23887.0 252.574188 3422.0 255.066711 3190.0 262.923096 4625.0 271.063599 5543.0 281.102509 3311.0 319.029633 2352553.0 337.039764 45585.0 398.896545 3626.0 467.082031 674763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109994 PEPMASS=489.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(1,1-dioxobenzo[d]1,2-thiazolin-3-yl)(2-chlorophenyl)amino]ethyl (2E)-3-phe nylprop-2-enoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl INCHI=InChI=1S/C24H19ClN2O4S/c25-20-11-5-6-12-21(20)27(24-19-10-4-7-13-22(19)32(29,30)26-24)16-17-31-23(28)15-14-18-8-2-1-3-9-18/h1-15H,16-17H2/b15-14+ INCHIAUX=FFRNRGCLQSQHGC-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109994 SCANS=7560 80.94812 10842.0 90.976547 11572.0 92.377243 4397.0 106.279182 3260.0 118.656708 3837.0 140.985229 3125.0 147.441391 2698.0 147.456604 2650.0 157.969986 2895.0 175.074234 20577.0 216.92218 13095.0 219.091507 12106.0 226.95018 4340.0 235.085724 11710.0 271.063263 3458.0 319.029602 998551.0 345.970642 3525.0 457.148743 3048.0 489.064026 2190072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109995 PEPMASS=499.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-bromophenyl)methyl]{2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroiso quinolyl)}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C24H23BrN2O3S/c1-17-6-12-22(13-7-17)31(29,30)27-16-20-5-3-2-4-19(20)14-23(27)24(28)26-15-18-8-10-21(25)11-9-18/h2-13,23H,14-16H2,1H3,(H,26,28) INCHIAUX=FPSPNNCKALEKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109995 SCANS=7561 74.39296 3943.0 77.039047 5454.0 82.399742 6418.0 89.03894 19770.0 90.046631 21559.0 91.054237 161155.0 93.069763 10418.0 95.049583 33941.0 104.285683 5548.0 105.070122 5100.0 109.064873 143972.0 115.054077 6436.0 116.263397 4679.0 119.060509 147944.0 130.065216 1667639.0 131.073059 50593.0 132.080841 2950718.0 139.021545 36462.0 142.066177 7335.0 143.179047 4084.0 155.016129 1815491.0 157.032013 89639.0 157.07608 1381213.0 168.964752 5877438.0 170.963242 6482.0 175.086746 10369.0 185.991501 15572.0 198.05835 6884.0 209.990158 5113.0 286.089447 5943772.0 298.022247 148252.0 300.038849 28647.0 327.047974 22875.0 329.095154 1558813.0 343.044983 17290.0 344.053253 41104.0 454.046722 1102518.0 463.636047 5279.0 471.473969 5045.0 499.068359 7055589.0 615.345581 6261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109996 PEPMASS=521.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-bromophenyl)methyl]{2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroiso quinolyl)}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C24H23BrN2O3S/c1-17-6-12-22(13-7-17)31(29,30)27-16-20-5-3-2-4-19(20)14-23(27)24(28)26-15-18-8-10-21(25)11-9-18/h2-13,23H,14-16H2,1H3,(H,26,28) INCHIAUX=FPSPNNCKALEKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109996 SCANS=7562 100.580238 3527.0 143.733109 3396.0 154.062592 5730.0 170.96283 18790.0 206.09465 3218.0 237.538971 3332.0 342.48233 4710.0 521.050537 9054233.0 539.066284 5901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109997 PEPMASS=543.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(4-bromophenyl)methyl]{2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroiso quinolyl)}carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C24H23BrN2O3S/c1-17-6-12-22(13-7-17)31(29,30)27-16-20-5-3-2-4-19(20)14-23(27)24(28)26-15-18-8-10-21(25)11-9-18/h2-13,23H,14-16H2,1H3,(H,26,28) INCHIAUX=FPSPNNCKALEKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109997 SCANS=7563 51.644379 2306.0 56.588581 2952.0 60.03558 2381.0 61.473789 2531.0 63.96196 26539.0 81.276199 2725.0 97.854462 2553.0 107.050011 3548.0 109.484703 2802.0 118.186478 2836.0 130.331787 2660.0 136.237152 3259.0 155.017426 528457.0 208.32196 5583.0 208.343063 5801.0 303.26001 2822.0 446.411682 3027.0 472.968811 2976.0 497.05365 36305.0 542.982971 33135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109998 PEPMASS=497.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(4-bromophenyl)methyl]{2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroiso quinolyl)}carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C24H23BrN2O3S/c1-17-6-12-22(13-7-17)31(29,30)27-16-20-5-3-2-4-19(20)14-23(27)24(28)26-15-18-8-10-21(25)11-9-18/h2-13,23H,14-16H2,1H3,(H,26,28) INCHIAUX=FPSPNNCKALEKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109998 SCANS=7564 79.021423 2684.0 82.414383 3683.0 91.055519 3569.0 92.392776 3803.0 94.480247 2976.0 104.30761 3437.0 107.04982 23745.0 112.98571 6048.0 118.991653 3174.0 122.194923 2799.0 135.045319 3508.0 155.017288 3564239.0 155.148453 3992.0 190.354645 3830.0 230.986511 3129.0 283.99292 2874.0 294.982544 4144.0 316.98349 3493.0 366.978943 5293.0 387.981293 3247.0 390.979218 14261.0 456.977386 15048.0 476.975861 23130.0 496.977875 98476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010109999 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010109999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010109999 SCANS=7565 51.833351 2715.0 58.50198 2615.0 59.535412 2507.0 63.023399 3210.0 66.940536 2848.0 69.923439 2812.0 82.40744 4407.0 83.013359 4818.0 83.653252 2871.0 104.299667 2932.0 107.013901 24865.0 124.016258 21627.0 124.850647 2995.0 131.570084 3036.0 148.016083 12697.0 149.995667 15678.0 151.003677 147896.0 155.900543 2947.0 157.990891 2949.0 163.003159 5585.0 164.011719 30394.0 169.014435 15569.0 178.72403 2797.0 178.949112 4363.0 182.908325 2860.0 192.006454 3113.0 200.048584 5132.0 216.042816 7103.0 227.035049 19045.0 228.042755 7070.0 243.029541 5427.0 244.037704 5867.0 254.023773 3329.0 255.029617 15703.0 271.025055 31033.0 272.032349 28549.0 283.025543 24765.0 300.027496 2511065.0 313.59256 3640.0 315.051147 3628319.0 315.604309 2923.0 316.522308 3207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110000 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110000 SCANS=7566 58.100521 1925.0 66.755722 2514.0 82.41581 2933.0 87.918587 2053.0 97.142151 2413.0 114.618584 2110.0 118.678169 2507.0 151.001877 4487.0 158.009933 2488.0 178.948853 4984.0 300.027313 103033.0 314.872192 3072.0 315.050964 283152.0 369.103241 2284.0 447.544403 3118.0 460.088165 2493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110001 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110001 SCANS=7567 92.02578 4947.0 93.033607 13924.0 95.709259 4010.0 96.41349 4315.0 102.166702 3340.0 111.007874 19468.0 121.028542 18954.0 137.023132 5985.0 139.039093 35526.0 151.039169 51099.0 153.018188 181896.0 156.336319 4285.0 163.03923 24035.0 165.018784 59471.0 177.054718 21970.0 183.029541 16382.0 201.054565 17701.0 218.057571 3684.0 228.042023 17099.0 229.048996 78215.0 233.043518 5825.0 243.065262 15744.0 245.044846 7345.0 246.05101 40169.0 257.044067 125971.0 260.032349 5300.0 261.075562 38099.0 271.058105 36815.0 273.038635 50658.0 274.046875 262799.0 284.031097 21027.0 285.038971 264489.0 286.044739 4834.0 288.062256 20021.0 289.070251 4750.0 299.054382 12986.0 300.063568 4687.0 302.041687 1540427.0 315.610138 20742.0 317.065155 12879685.0 318.529236 19450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110002 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110002 SCANS=7568 55.15189 3145.0 63.86821 2741.0 66.747459 4309.0 68.38398 3261.0 71.209061 2701.0 73.684418 2711.0 73.957542 2851.0 93.0336 3979.0 100.66465 3498.0 104.294548 3291.0 111.007812 5146.0 121.028229 4458.0 133.33223 2976.0 136.216782 3639.0 139.039078 42614.0 151.03894 24119.0 153.018158 89199.0 153.031311 6037.0 165.018082 28204.0 177.054169 5208.0 183.028992 5452.0 201.054504 3923.0 228.040543 4721.0 229.049332 39991.0 246.05191 23984.0 257.044464 84220.0 260.031372 4584.0 261.075287 15695.0 271.058533 6115.0 273.038879 27081.0 273.973145 3415.0 274.046967 130839.0 284.030731 4739.0 285.038971 208416.0 286.04599 4353.0 288.061249 6766.0 302.041534 677158.0 315.611633 5584.0 317.065063 6488164.0 318.53067 5282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110003 PEPMASS=631.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110003 SCANS=7569 52.718102 2506.0 53.576839 2890.0 60.55212 2512.0 62.61528 2722.0 70.070587 2729.0 78.126068 2748.0 86.95652 2801.0 92.399673 3021.0 104.308601 3469.0 118.677063 3262.0 181.335236 2616.0 208.598038 15249.0 300.027283 129581.0 315.050812 545403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110004 PEPMASS=631.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110004 SCANS=7570 53.291111 2715.0 54.27557 2999.0 58.831589 2890.0 61.30732 2454.0 66.755699 2839.0 67.556618 2922.0 72.527168 2434.0 82.414238 3205.0 104.305054 3181.0 116.459793 3017.0 118.676376 3828.0 125.104057 2560.0 136.235641 3318.0 148.956024 3289.0 158.000244 3174.0 166.484924 3058.0 183.059433 2716.0 240.334366 3289.0 290.482025 3140.0 300.027557 64198.0 315.050934 158385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110005 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)cc1OC INCHI=InChI=1S/C20H20N4O4S/c1-11-4-7-13(8-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-6-9-14(27-2)15(10-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=PYCVAPSSQZGPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110005 SCANS=7571 53.038898 4467.0 56.2491 3564.0 58.10619 3429.0 65.039093 3490.0 66.046593 7888.0 66.676407 3745.0 68.33107 3404.0 68.997322 15983.0 77.038948 6362.0 79.017967 5175.0 79.054283 47716.0 81.069946 7928.0 81.537163 3447.0 82.38562 4304.0 85.028107 3671.0 91.054291 3799.0 92.025787 4910.0 94.041267 28311.0 95.049133 5776.0 98.036423 6337.0 105.033623 4272.0 107.048073 3351.0 109.028557 27446.0 109.064583 27680.0 111.007263 18001.0 118.064987 5054.0 121.028748 4159.0 122.036003 54274.0 126.03112 40196.0 137.058899 4891.0 141.054382 6199.0 149.512344 3624.0 155.070267 72598.0 164.503159 5444.0 165.054474 11405959.0 165.608521 5735.0 166.058167 24428.0 186.071198 3503.0 204.060074 5961.0 207.784698 19595.0 220.041061 4697.0 231.069458 17222.0 250.063995 93065.0 312.494873 3551.0 333.794769 3666.0 385.061646 4633.0 395.116943 31158.0 396.100433 1585318.0 413.126587 1455656.0 413.26059 19020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110006 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)cc1OC INCHI=InChI=1S/C20H20N4O4S/c1-11-4-7-13(8-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-6-9-14(27-2)15(10-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=PYCVAPSSQZGPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110006 SCANS=7572 57.975151 204553.0 69.009163 11988.0 71.990807 4281.0 89.985992 3027.0 92.368401 3269.0 95.978653 3360.0 96.020218 52420.0 96.986473 97772.0 106.330948 2512.0 111.797623 2664.0 114.997169 33035.0 116.463478 3172.0 131.061325 165302.0 138.983963 6369.0 139.99321 3325.0 155.062912 3046.0 170.072495 31995.0 177.048752 6722.0 180.067245 26241.0 180.082642 2704.0 186.067184 6083.0 187.033981 30849.0 188.083298 20001.0 189.356979 2727.0 192.988739 2962.0 197.027756 14111.0 202.044464 12114.0 203.052643 48398.0 204.059891 113008.0 208.196594 9594.0 212.07045 65523.0 213.077316 12307.0 219.077881 21237.0 230.03923 134586.0 235.072601 40682.0 245.054337 12052.0 246.057922 43179.0 251.049683 16995.0 251.095856 6689.0 257.163666 2829.0 262.082733 22119.0 278.062134 5729.0 279.076385 4194.0 303.225861 3516.0 334.118927 11990.0 338.061829 5842.0 344.978363 4424.0 346.653046 4220.0 353.08374 29105.0 367.049805 5711.0 368.1073 171924.0 377.125916 6822.0 390.9758 3738.0 394.085419 23191.0 396.089722 5691.0 410.992706 39170.0 411.113251 1825353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110007 PEPMASS=435.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)cc1OC INCHI=InChI=1S/C20H20N4O4S/c1-11-4-7-13(8-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-6-9-14(27-2)15(10-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=PYCVAPSSQZGPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110007 SCANS=7573 52.140091 2481.0 52.163761 2659.0 53.871189 2373.0 66.734657 2413.0 73.94397 2694.0 92.364388 2499.0 104.04631 3155.0 104.269783 3435.0 136.184204 2333.0 136.195938 2492.0 165.054428 5775.0 167.737015 2988.0 331.424133 2728.0 374.772583 2732.0 392.103546 10520.0 418.083313 14855.0 435.109039 1702294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110008 PEPMASS=348.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1F INCHI=InChI=1S/C15H14FN5O2S/c1-8-3-4-9(5-10(8)16)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CCGCPSSMXFCKOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110008 SCANS=7574 55.010651 2669.0 57.62624 3326.0 59.97879 2401.0 91.888924 3050.0 100.564987 2714.0 107.105087 2798.0 138.071091 28762.0 140.50029 3430.0 149.063797 5923.0 151.062347 3749.0 157.989349 3665.0 166.066177 3916.0 181.0177 129964.0 191.33017 3134.0 195.033386 649676.0 213.043518 3654.0 213.209198 2729.0 223.028214 2865073.0 223.89328 2996.0 258.324738 2662.0 330.08136 20371.0 348.091766 274784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110009 PEPMASS=346.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1F INCHI=InChI=1S/C15H14FN5O2S/c1-8-3-4-9(5-10(8)16)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CCGCPSSMXFCKOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110009 SCANS=7575 57.97509 3170.0 58.338421 2350.0 60.43309 2438.0 60.553398 2479.0 73.972794 3497.0 79.02961 4689.0 92.402611 2836.0 98.427963 2578.0 104.311363 2741.0 106.041 3219.0 118.687042 3241.0 149.046921 357034.0 150.134537 2476.0 152.028595 22614.0 162.036026 36452.0 163.043015 5939.0 165.041794 21531.0 168.027344 5706.0 175.291031 2883.0 176.01767 37702.0 179.002731 10945.0 180.011307 576110.0 181.019135 362235.0 193.018723 28130.0 195.034821 167080.0 196.024017 202395.0 209.927032 4958.0 209.946381 3750.0 215.491653 2856.0 221.014282 92220.0 254.636551 2498.0 263.613647 2402.0 272.095581 183773.0 303.070892 11550.0 346.078156 1186303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110010 PEPMASS=370.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1F INCHI=InChI=1S/C15H14FN5O2S/c1-8-3-4-9(5-10(8)16)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CCGCPSSMXFCKOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110010 SCANS=7576 79.269173 2326.0 82.413437 2617.0 97.267273 3249.0 99.24929 3022.0 158.001785 3435.0 173.043503 10212.0 204.007401 48422.0 245.009735 15401.0 370.073914 3105982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110011 PEPMASS=693.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1F INCHI=InChI=1S/C15H14FN5O2S/c1-8-3-4-9(5-10(8)16)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CCGCPSSMXFCKOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110011 SCANS=7577 56.561749 3302.0 73.965233 2993.0 84.138977 2970.0 149.046906 37093.0 176.015274 4842.0 180.011353 77544.0 181.019257 43021.0 193.019089 5279.0 195.034622 22071.0 196.024338 17319.0 220.67244 3536.0 221.013596 5337.0 272.095795 20054.0 343.201752 3634.0 346.078003 395662.0 376.524048 3492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110012 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=beta-Zearalanol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110012 SCANS=7578 50.630341 2114.0 53.539242 2101.0 58.372829 2583.0 74.066597 2348.0 98.695824 2660.0 99.269417 2320.0 99.390793 2428.0 102.090767 2806.0 115.076332 3327.0 137.097076 2775.0 152.971375 3136.0 161.096771 4284.0 174.955902 5647.0 205.123825 3259.0 207.103806 3649.0 233.153656 3737.0 235.170258 14907.0 256.939667 2989.0 259.169525 31979.0 275.165283 4177.0 277.180725 233471.0 285.150665 3183.0 293.173615 9158.0 303.159882 67020.0 321.170563 1672855.0 322.785248 2698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110013 PEPMASS=305.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Zearalanol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110013 SCANS=7579 52.73539 2695.0 55.018311 3106.0 55.054649 25743.0 55.15707 2983.0 57.033878 5392.0 57.070271 3612.0 59.76733 2917.0 67.054558 90925.0 69.033546 2871.0 69.070152 122262.0 71.049393 14757.0 79.054359 36062.0 81.070053 153536.0 83.049294 12792.0 83.085648 44656.0 85.064751 14690.0 91.054291 3681.0 93.069611 29746.0 95.085518 80100.0 97.064774 47067.0 97.101089 33557.0 99.080093 16894.0 104.285828 4778.0 107.049042 5299.0 107.085297 23924.0 109.10112 77278.0 111.044121 7017.0 111.080116 24502.0 111.116623 7386.0 113.096077 5245.0 115.075104 43747.0 118.654083 3308.0 119.085747 6080.0 121.064484 4007.0 121.100456 21456.0 123.043854 541482.0 123.116653 78496.0 125.058533 3428.0 125.095993 74598.0 133.064468 13883.0 135.116531 14201.0 136.209717 3520.0 137.059677 30296.0 137.132202 27733.0 137.142944 3667.0 139.038635 6558.0 139.111755 5635.0 143.084991 4344.0 145.101395 3742.0 147.043991 31000.0 147.080536 6749.0 148.051743 6775.0 149.02272 4293.0 149.05954 238274.0 149.132385 5858.0 151.038757 13788.0 151.467239 3599.0 159.080551 5673.0 160.051163 4857.0 161.059464 200394.0 161.095688 14815.0 163.039383 16199.0 163.075104 351933.0 165.054306 30512.0 165.090302 13987.0 167.033585 443597.0 173.05957 18789.0 174.06813 4701.0 175.039108 11407.0 175.074966 96105.0 175.091095 5849.0 177.054382 105488.0 177.090759 82137.0 179.070023 23413.0 179.106628 27291.0 181.049484 23844.0 181.064606 3243.0 187.075821 26306.0 189.054138 44506.0 189.090637 720774.0 191.070526 51139.0 191.10614 99996.0 193.049225 76303.0 193.085342 25691.0 195.064438 5170.0 199.074341 20858.0 200.994217 3062.0 201.090927 14493.0 203.070068 18876.0 203.105972 93150.0 205.08551 24072.0 207.066315 140282.0 207.101059 453217.0 209.080231 15108.0 213.091263 31447.0 217.085419 48078.0 217.121841 13543.0 217.157852 3407.0 221.08107 24555.0 221.116821 22530.0 223.095779 14225.0 227.105499 13349.0 229.12149 19260.0 231.100433 19203.0 235.095963 31520.0 235.132278 14253.0 241.12146 5624.0 245.113739 3628.0 249.112335 4255.0 257.152863 3614.0 259.168671 120427.0 261.184357 54766.0 269.152863 164968.0 271.179504 4706.0 277.179138 883027.0 287.163422 537784.0 305.173767 1498682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110014 PEPMASS=323.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Zearalanol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110014 SCANS=7580 51.56303 2178.0 67.054573 8619.0 69.070137 12254.0 79.054047 2819.0 81.06514 2415.0 81.069962 21368.0 82.400787 3010.0 83.085747 4471.0 86.242996 2436.0 95.085419 14575.0 96.967522 2486.0 97.064667 5163.0 99.080482 2735.0 107.084938 3483.0 109.100998 10226.0 115.075043 10499.0 121.101082 2573.0 123.043831 89705.0 123.116982 4100.0 125.095757 9349.0 136.214752 2910.0 149.059433 36185.0 161.059692 19784.0 163.074936 69419.0 167.033432 47072.0 175.075165 14040.0 177.054489 15766.0 177.09024 21762.0 179.105209 2858.0 187.074539 3621.0 189.054413 5336.0 189.090607 117614.0 191.070236 3228.0 191.106415 28689.0 193.048752 10122.0 193.085999 4302.0 199.073151 3368.0 203.106796 13263.0 207.065582 21931.0 207.10112 58715.0 214.926376 3035.0 217.0849 3266.0 223.094986 2920.0 259.167755 10077.0 261.183502 25991.0 269.153259 19168.0 277.179199 120198.0 279.195282 9597.0 287.163025 76622.0 305.173828 817164.0 323.14563 5043.0 323.182343 33607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110015 PEPMASS=643.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=beta-Zearalanol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110015 SCANS=7581 92.951027 3206.0 96.93985 2949.0 98.24913 2897.0 107.313393 3096.0 129.731674 3024.0 182.823395 2778.0 220.679398 3374.0 236.986588 3026.0 239.645111 3135.0 276.930847 2868.0 277.180786 5872.0 303.160797 3728.0 321.170685 155284.0 372.5737 3192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110016 PEPMASS=461.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylethyl )acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=VYDBTNADENXYSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110016 SCANS=7582 50.01585 7147.0 51.02346 22672.0 54.376942 3335.0 62.330688 3669.0 62.67038 3449.0 69.747673 4408.0 73.94133 5699.0 75.023247 14479.0 79.018013 5342.0 82.385696 4878.0 86.999733 62715.0 105.069908 446503.0 110.999924 19873.0 114.995117 4009.0 122.096397 521333.0 129.00975 19373.0 138.994522 7421725.0 146.096863 5784.0 160.076218 8637.0 164.107193 56184.0 174.091248 147752.0 202.08609 24497.0 210.550293 4369.0 235.098663 7457.0 249.989914 3632.0 260.084137 14359.0 270.067352 133328.0 271.20459 4633.0 278.153595 5450.0 284.085297 3979.0 298.063721 32637.0 305.16507 46494.0 307.143402 40950.0 308.697876 3956.0 312.078094 1113564.0 314.094055 16082.0 337.072906 19389.0 338.080353 13597.0 340.075226 38573.0 415.157196 8668.0 416.139221 4345.0 419.15213 27630.0 428.127106 7670.0 443.151489 364873.0 446.781616 4834.0 461.162079 5481999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110017 PEPMASS=483.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylethyl )acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=VYDBTNADENXYSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110017 SCANS=7583 86.435333 2801.0 115.629753 2729.0 118.641029 3718.0 148.468307 3207.0 151.855698 3127.0 156.77713 3029.0 157.959 2994.0 197.901276 3364.0 266.788208 3124.0 299.763306 3405.0 318.714417 3069.0 323.914612 3108.0 483.144257 4221559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110018 PEPMASS=505.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylethyl )acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=VYDBTNADENXYSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110018 SCANS=7584 53.518349 2675.0 76.86795 2699.0 82.392197 2801.0 92.373611 2862.0 102.52253 3013.0 104.278107 3684.0 118.650124 2642.0 129.228226 3004.0 148.400055 2640.0 154.990601 71824.0 164.927109 11243.0 174.95665 3800.0 211.381317 3509.0 232.915802 3924.0 304.981873 5245.0 321.160309 83019.0 354.979919 4426.0 378.979553 3524.0 420.9729 4320.0 459.14978 12632.0 464.970795 10659.0 484.982971 10629.0 504.976746 43037.0 505.152802 24111.0 514.785339 2549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110019 PEPMASS=495.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylethyl )acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=VYDBTNADENXYSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110019 SCANS=7585 65.492661 2309.0 68.995392 2665.0 82.397171 2610.0 102.571259 2411.0 104.284073 3380.0 112.943863 2365.0 112.985321 4228.0 118.99247 4635.0 128.584732 2411.0 136.205948 2538.0 136.831131 2979.0 168.98912 17860.0 180.988861 9135.0 209.947083 5448.0 218.986374 6152.0 230.98526 34317.0 266.964081 2680.0 268.983704 10798.0 390.975769 3090.0 430.972443 51364.0 454.971832 15836.0 474.981628 19083.0 494.977356 58249.0 495.121765 40846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110020 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=butein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ INCHIAUX=AYMYWHCQALZEGT-ORCRQEGFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110020 SCANS=7586 60.558769 2612.0 63.90868 2534.0 64.580406 2070.0 84.931847 2017.0 91.018707 12659.0 109.534111 2294.0 111.859108 2027.0 121.432564 2438.0 135.008835 111329.0 135.045227 228440.0 136.256256 2164.0 153.019485 109471.0 162.53035 2434.0 205.272003 2242.0 215.564148 2412.0 253.050659 8709.0 271.061249 232143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110021 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=butein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ INCHIAUX=AYMYWHCQALZEGT-ORCRQEGFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110021 SCANS=7587 54.012329 2641.0 67.908661 2976.0 68.997543 3880.0 71.4888 2537.0 98.815651 2730.0 104.569206 2584.0 107.048767 5393.0 111.044098 15444.0 117.033234 21686.0 123.044273 11823.0 135.043976 45800.0 137.0233 770499.0 139.039169 14482.0 145.028458 54930.0 148.040512 3261.0 155.034225 22985.0 163.038849 872740.0 175.075073 4721.0 181.06456 25673.0 185.059067 10967.0 187.075394 13397.0 197.98085 2685.0 199.075256 13088.0 203.068954 10973.0 209.059708 33909.0 213.054764 6308.0 220.229492 3247.0 227.069717 58256.0 230.145416 2747.0 231.064728 4016.0 237.052979 25104.0 255.064743 226887.0 258.052032 44115.0 271.910034 3109.0 273.075348 2560791.0 273.164734 73695.0 274.249542 2867.0 279.801666 3191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110022 PEPMASS=543.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=butein CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ INCHIAUX=AYMYWHCQALZEGT-ORCRQEGFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110022 SCANS=7588 54.616589 2631.0 65.32692 2499.0 73.975899 2758.0 82.422707 3245.0 83.418053 2934.0 105.069923 2543.0 135.009033 12524.0 135.045105 14362.0 160.022736 3433.0 267.703888 2720.0 271.061157 71575.0 565.176758 2746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110023 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=solasodine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 INCHIAUX=KWVISVAMQJWJSZ-DXZIWIJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110023 SCANS=7589 55.60033 12081.0 58.06559 32538.0 62.35281 12242.0 67.054657 110829.0 69.070107 81367.0 70.06543 1039120.0 75.30452 13612.0 78.928268 14812.0 79.054626 54978.0 81.070129 236696.0 83.085747 31235.0 89.347099 13488.0 91.054367 52167.0 93.069809 104679.0 95.048721 16194.0 95.085426 161341.0 96.080727 111266.0 97.064659 54095.0 97.100708 17904.0 98.096626 47582.0 105.062363 13530.0 105.069839 86646.0 107.085381 391727.0 109.101143 613994.0 112.343063 12818.0 114.091217 686670.0 117.069618 18485.0 119.085228 135538.0 121.101051 731843.0 123.116592 61084.0 124.111847 509231.0 126.127571 923997.0 127.111259 122340.0 129.070328 21977.0 131.085114 165411.0 131.704987 11184.0 133.101059 463087.0 135.116623 155512.0 136.18306 13895.0 136.694153 12500.0 137.095718 21838.0 143.084946 172487.0 144.138489 52903.0 144.244522 15476.0 145.101135 354851.0 147.116653 696272.0 149.09639 92918.0 149.131927 47150.0 151.111816 189950.0 155.08461 14468.0 157.101013 1224135.0 159.116745 698801.0 161.095261 21914.0 161.13208 67962.0 163.111679 91158.0 169.100327 51881.0 170.154724 15993.0 171.116501 318422.0 173.131943 190989.0 175.111572 494894.0 177.126953 115567.0 183.116592 85910.0 185.132492 103681.0 187.147476 29090.0 197.132431 283911.0 199.147888 30129.0 211.147278 249630.0 213.163345 130714.0 224.155869 28745.0 225.162735 154231.0 238.169922 22224.0 242.165848 17977.0 253.194611 3212447.0 271.204956 1909538.0 271.239471 31759.0 281.221436 19610.0 339.940369 13490.0 379.296753 18643.0 396.325226 4203818.0 397.30426 47158.0 414.335785 62011388.0 416.523834 25611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110024 PEPMASS=419.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-[3-acetyl-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrrolin-2-yl]benzo ate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3 INCHIAUX=RYWFTNOOUZJXNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110024 SCANS=7590 89.038834 13580.0 89.306488 11093.0 91.05426 15977.0 103.05394 57742.0 104.295418 14522.0 105.033974 19212.0 115.054733 74532.0 117.07 387810.0 118.065247 60918.0 128.050522 14034.0 128.062454 12059.0 130.065567 23453.0 143.073196 256953.0 144.080811 50295056.0 145.064896 209124.0 155.048798 93062.0 155.05899 24950.0 189.037537 10792.0 189.054779 478206.0 231.065033 971570.0 244.059143 16177.0 249.075287 48853.0 258.07666 89495.0 265.095001 94965.0 276.086304 1884124.0 358.133179 125138.0 359.139526 181019.0 373.154327 17453.0 374.140686 18328.0 377.148712 88666.0 387.133179 1148556.0 391.163269 17555.0 401.148956 1018097.0 405.143707 47224.0 419.159607 14291340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110025 PEPMASS=417.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-[3-acetyl-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrrolin-2-yl]benzo ate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3 INCHIAUX=RYWFTNOOUZJXNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110025 SCANS=7591 54.345619 11602.0 73.974083 10707.0 79.505013 10873.0 83.165497 12123.0 86.024437 96265.0 96.686577 11325.0 98.024963 46518.0 126.020119 11569.0 129.035233 19408.0 130.043182 13089.0 134.035934 12789.0 138.02002 14307.0 143.050461 19484.0 147.045319 329920.0 149.060867 52397.0 157.078247 15432.0 159.044724 20612.0 159.092926 18679.0 160.053223 114062.0 161.060974 1431950.0 171.045776 42684.0 172.054535 26670.0 173.024277 125686.0 174.032471 253852.0 175.040115 65864.0 175.076492 638578.0 177.054962 15677.0 183.055954 11662.0 185.072983 99901.0 187.076706 72869.0 188.048065 5725408.0 189.055878 3379830.0 190.052383 18395.0 191.071152 21585.0 200.035477 432304.0 201.055588 18281.0 201.104416 21894.0 203.071564 1825698.0 204.066025 82488.0 205.049561 105040.0 206.022354 129885.0 209.573914 21596.0 213.056122 58135.0 214.050919 213258.0 215.034744 111031.0 216.042236 176739.0 220.037369 23373.0 229.098511 74088.0 230.059158 56830.0 231.066391 2210329.0 232.061325 177550.0 239.081848 19024.0 245.068573 147533.0 246.07692 269400.0 247.058929 13830.0 256.06131 55124.0 258.039825 432289.0 259.051514 15371.0 272.058624 87299.0 273.065186 22893.0 274.072418 941734.0 305.054321 297755.0 347.139771 118838.0 375.134338 129637.0 387.100189 64628.0 402.122101 1564953.0 415.132385 14953.0 417.145935 50019068.0 419.350433 14735.0 419.400391 19688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110026 PEPMASS=441.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-[3-acetyl-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrrolin-2-yl]benzo ate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3 INCHIAUX=RYWFTNOOUZJXNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110026 SCANS=7592 104.29982 3985.0 118.673683 3570.0 144.080688 5604.0 298.066528 10904.0 441.141876 2470673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110027 PEPMASS=835.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-[3-acetyl-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrrolin-2-yl]benzo ate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3 INCHIAUX=RYWFTNOOUZJXNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110027 SCANS=7593 61.47961 3355.0 92.403397 4111.0 166.605682 3598.0 188.047455 40429.0 189.055267 23836.0 203.07164 18686.0 231.06636 19803.0 274.073181 5555.0 376.538696 3476.0 402.122498 17029.0 417.145905 677426.0 721.882507 4481.0 784.423401 4036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110028 PEPMASS=443.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-methoxyphenyl)methyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquino lyl)]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H22N2O4S2/c1-28-19-10-8-16(9-11-19)14-23-22(25)20-13-17-5-2-3-6-18(17)15-24(20)30(26,27)21-7-4-12-29-21/h2-12,20H,13-15H2,1H3,(H,23,25) INCHIAUX=OWBAIJHXJULMDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110028 SCANS=7594 51.02359 4662.0 53.039001 5239.0 62.561279 3485.0 65.038879 3856.0 77.038872 4104.0 78.046341 31283.0 81.033943 4853.0 90.878647 3686.0 91.054283 57286.0 93.069893 4910.0 95.049217 5348.0 97.312134 3724.0 106.04081 13223.0 119.793694 3460.0 121.064781 11823285.0 121.409691 4948.0 130.065109 140662.0 130.076416 7915.0 131.069031 6502.0 132.081329 5110.0 146.957199 52077.0 152.376587 4115.0 157.075592 32538.0 166.123108 5102.0 188.070831 16172.0 243.853851 3615.0 247.174393 3881.0 278.03009 351447.0 321.03598 50999.0 335.051117 120234.0 379.009399 23019.0 422.12204 25999.0 422.624847 20630.0 433.139587 6095.0 442.601074 5801.0 443.108734 116676.0 443.245728 4319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110029 PEPMASS=465.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-methoxyphenyl)methyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquino lyl)]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H22N2O4S2/c1-28-19-10-8-16(9-11-19)14-23-22(25)20-13-17-5-2-3-6-18(17)15-24(20)30(26,27)21-7-4-12-29-21/h2-12,20H,13-15H2,1H3,(H,23,25) INCHIAUX=OWBAIJHXJULMDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110029 SCANS=7595 63.907299 3350.0 74.829788 3303.0 82.399719 3804.0 104.290627 4136.0 113.156288 3987.0 118.65522 4535.0 121.064827 14620.0 122.91246 3780.0 130.065002 53428.0 152.998917 3354.0 175.922241 3504.0 176.044785 4357.0 180.065384 3484.0 186.053833 5602.0 208.586945 5783.0 208.605789 4834.0 242.985336 24252.0 317.12561 17990.0 423.132904 26966.0 424.13739 309630.0 442.065247 5306.0 444.620239 3605.0 450.065613 14827.0 462.499634 4212.0 463.073364 4744.0 465.090851 12190673.0 467.702942 5034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110030 PEPMASS=348.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C17H14FNO6/c1-23-17(22)13-12(9-4-2-3-5-10(9)18)15-14(25-16(13)19)11(21)6-8(7-20)24-15/h2-6,12,20H,7,19H2,1H3 INCHIAUX=ZYJFTUZFDDQOJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110030 SCANS=7596 50.545139 2411.0 52.70488 2762.0 60.490269 2711.0 67.018097 14190.0 73.955452 3205.0 77.339127 3058.0 83.013168 3343.0 84.080307 2708.0 84.264328 3041.0 92.380798 2884.0 101.023087 4466.0 109.044632 49912.0 123.024307 25931.0 137.040421 4672.0 147.059708 4625.0 149.039185 6830.0 161.040695 3493.0 165.03421 12414.0 175.055313 37341.0 200.075867 3225.0 203.050049 75375.0 214.758057 3103.0 221.060623 12174.0 221.411987 3107.0 229.049133 308727.0 231.044891 13893.0 242.060883 11645.0 245.06076 43257.0 249.055298 1064556.0 250.063171 177898.0 252.04982 5419.0 270.054596 22550.0 273.055298 24671.0 288.066254 15467.0 298.05014 35924.0 303.025543 4075.0 303.065704 186467.0 316.060913 1439764.0 330.075775 13777.0 331.062256 5601.0 334.071259 18421.0 348.087067 2118179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110031 PEPMASS=370.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C17H14FNO6/c1-23-17(22)13-12(9-4-2-3-5-10(9)18)15-14(25-16(13)19)11(21)6-8(7-20)24-15/h2-6,12,20H,7,19H2,1H3 INCHIAUX=ZYJFTUZFDDQOJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110031 SCANS=7597 53.881748 2702.0 62.286251 2533.0 88.310173 2621.0 184.512543 2888.0 201.49176 2526.0 228.745224 3151.0 229.049438 3329.0 271.038025 29917.0 303.221771 4965.0 338.042999 354405.0 356.052368 4742.0 370.069183 1368118.0 388.079224 42518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110032 PEPMASS=346.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C17H14FNO6/c1-23-17(22)13-12(9-4-2-3-5-10(9)18)15-14(25-16(13)19)11(21)6-8(7-20)24-15/h2-6,12,20H,7,19H2,1H3 INCHIAUX=ZYJFTUZFDDQOJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110032 SCANS=7598 65.369713 2179.0 65.998238 34419.0 66.02108 2154.0 72.497726 2129.0 73.965553 2488.0 91.26947 2014.0 94.715401 2102.0 95.338364 2273.0 98.024673 146509.0 141.019257 3228.0 209.596054 2421.0 209.926849 2727.0 346.062592 17386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110033 PEPMASS=291.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-chloro-2-(4-fluorophenyl)-3-hydroxychromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(F)cc2)oc2cc(Cl)ccc12 INCHI=InChI=1S/C15H8ClFO3/c16-9-3-6-11-12(7-9)20-15(14(19)13(11)18)8-1-4-10(17)5-2-8/h1-7,19H INCHIAUX=LUKGIYFYRBSJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110033 SCANS=7599 58.848942 2777.0 66.734833 3816.0 68.073227 2843.0 71.310654 3003.0 74.096474 3027.0 82.391769 3683.0 104.279137 3973.0 123.024002 98082.0 125.015251 3442.0 138.994598 78087.0 143.37941 3859.0 154.989288 74179.0 166.989532 64988.0 171.060272 4844.0 183.062531 3648.0 184.068466 4618.0 184.99884 6372.0 199.055222 15214.0 200.063019 17487.0 215.027298 5242.0 217.02066 12052.0 227.050079 29573.0 228.05838 20293.0 235.031677 14734.0 243.019638 7285.0 255.045059 52148.0 256.052521 210968.0 271.016205 14600.0 273.010956 20823.0 289.710144 3896.0 289.745483 12179.0 290.01123 3775.0 291.021515 11600781.0 292.306427 11231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110034 PEPMASS=289.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-chloro-2-(4-fluorophenyl)-3-hydroxychromen-4-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(F)cc2)oc2cc(Cl)ccc12 INCHI=InChI=1S/C15H8ClFO3/c16-9-3-6-11-12(7-9)20-15(14(19)13(11)18)8-1-4-10(17)5-2-8/h1-7,19H INCHIAUX=LUKGIYFYRBSJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110034 SCANS=7600 60.08556 2222.0 63.28661 2195.0 92.385277 2488.0 95.790977 2343.0 104.301613 2747.0 112.985382 13857.0 115.789207 2129.0 197.040802 16447.0 204.990463 3193.0 208.010101 13043.0 232.009369 76251.0 233.017441 82247.0 245.017731 3693.0 260.004486 22796.0 261.012421 77863.0 268.986603 3155.0 289.007568 730526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110035 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-methoxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1 INCHI=InChI=1S/C16H11ClO3/c1-19-13-6-5-11-8-14(16(18)20-15(11)9-13)10-3-2-4-12(17)7-10/h2-9H,1H3 INCHIAUX=LAGYBOTVXUOCHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110035 SCANS=7601 51.798969 2530.0 57.74345 3150.0 82.944771 2900.0 125.014107 10962.0 136.209946 3838.0 157.970337 3495.0 165.069534 6674.0 181.064804 14684.0 193.064285 21373.0 195.080017 30160.0 196.087784 170672.0 199.030548 14707.0 208.087631 72504.0 208.107986 5020.0 209.059692 30661.0 213.043823 3420.0 224.082687 322855.0 224.219269 3327.0 228.03418 21306.0 231.05661 871931.0 236.047958 3495.0 243.055496 20796.0 244.025482 6523.0 251.06955 25000.0 252.077362 203332.0 259.0513 57406.0 272.023407 12790.0 287.046204 6365276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110036 PEPMASS=229.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N,N-dimethylacetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C8H12N4O2S/c1-12(2)7(14)4-15-8-10-5(9)3-6(13)11-8/h3H,4H2,1-2H3,(H3,9,10,11,13) INCHIAUX=WZVUIKDWCPCMPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110036 SCANS=7602 68.013603 4301.0 82.408997 3222.0 86.060013 4131.0 92.951134 2757.0 97.039551 88941.0 117.011688 45126.0 126.995872 142594.0 138.996033 23291.0 144.0224 39933.0 156.022308 962492.0 161.809921 2977.0 183.371109 4775.0 184.017227 6415554.0 184.665451 4634.0 188.738144 3299.0 229.075119 52301.0 229.233948 16231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110037 PEPMASS=227.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N,N-dimethylacetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C8H12N4O2S/c1-12(2)7(14)4-15-8-10-5(9)3-6(13)11-8/h3H,4H2,1-2H3,(H3,9,10,11,13) INCHIAUX=WZVUIKDWCPCMPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110037 SCANS=7603 52.368351 3166.0 56.126011 2030.0 57.17268 2575.0 65.998108 101561.0 66.009277 17879.0 66.763603 2764.0 68.030968 2214.0 72.975021 14218.0 85.535606 2218.0 92.408737 2233.0 104.319054 3502.0 108.02018 64964.0 110.035744 20523.0 114.001991 10020.0 114.996971 36620.0 140.976089 3166.0 142.891434 2774.0 154.008026 50227.0 155.015839 109728.0 158.979355 4463.0 159.618958 2735.0 165.790482 2859.0 170.00293 9399.0 182.002884 811993.0 212.606369 3123.0 227.060623 257678.0 234.29454 2425.0 241.575012 2235.0 243.954102 2490.0 283.273773 2224.0 403.737946 2402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110038 PEPMASS=251.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N,N-dimethylacetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C8H12N4O2S/c1-12(2)7(14)4-15-8-10-5(9)3-6(13)11-8/h3H,4H2,1-2H3,(H3,9,10,11,13) INCHIAUX=WZVUIKDWCPCMPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110038 SCANS=7604 64.110497 2256.0 66.747017 3303.0 93.122131 2345.0 98.984131 14398.0 104.293777 3865.0 118.660202 3383.0 142.030258 2978.0 205.999222 1106592.0 212.365524 3419.0 232.928833 2840.0 251.05687 1136310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110039 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1565874 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(O)cc(O)c2OCC1c1ccc(O)c(O)c1 INCHI=InChI=1S/C15H12O6/c16-8-4-9-14(20)10(6-21-15(9)13(19)5-8)7-1-2-11(17)12(18)3-7/h1-5,10,16-19H,6H2/t10-/m1/s1 INCHIAUX=PTKYBKZGMPXIQK-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110039 SCANS=7605 63.023418 16473.0 63.45853 2641.0 65.002869 62698.0 83.013603 36190.0 85.285042 2882.0 107.01384 216173.0 109.029427 41279.0 110.603279 2878.0 125.024338 115024.0 135.045151 1517912.0 137.023743 3322.0 151.003632 3038615.0 151.337936 2671.0 161.024384 18962.0 165.019485 11650.0 169.014313 55838.0 171.65715 2699.0 177.018875 7004.0 225.057312 3432.0 258.917969 4238.0 268.903198 6320.0 269.045715 27944.0 287.056244 945612.0 295.363037 2921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110040 PEPMASS=289.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1565874 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(O)cc(O)c2OCC1c1ccc(O)c(O)c1 INCHI=InChI=1S/C15H12O6/c16-8-4-9-14(20)10(6-21-15(9)13(19)5-8)7-1-2-11(17)12(18)3-7/h1-5,10,16-19H,6H2/t10-/m1/s1 INCHIAUX=PTKYBKZGMPXIQK-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110040 SCANS=7606 67.018097 3752.0 68.997482 6932.0 71.895973 2967.0 74.170418 3195.0 75.673393 2977.0 78.155243 2995.0 82.203102 3227.0 85.24118 3228.0 85.247124 3015.0 89.038841 5670.0 104.28698 3442.0 107.049171 4434.0 111.007561 89598.0 111.043968 16073.0 117.033928 24290.0 123.044006 84527.0 129.017532 3791.0 135.044098 108055.0 137.02298 7540.0 137.059448 13123.0 139.038757 44139.0 145.028244 181038.0 151.038483 31145.0 153.018112 1970079.0 159.044464 22148.0 161.059998 25349.0 163.038818 2254113.0 171.028412 95087.0 179.033707 243450.0 179.070419 6172.0 187.038361 90179.0 201.054382 7677.0 205.049637 41313.0 220.934158 6764.0 223.060333 7453.0 229.048859 6848.0 243.065948 3623.0 247.059433 34167.0 253.048859 19310.0 265.901855 4253.0 271.059845 108894.0 287.742126 4764.0 287.804657 5081.0 289.070129 6739294.0 290.345154 4543.0 304.848541 4136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110041 PEPMASS=575.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1565874 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(O)cc(O)c2OCC1c1ccc(O)c(O)c1 INCHI=InChI=1S/C15H12O6/c16-8-4-9-14(20)10(6-21-15(9)13(19)5-8)7-1-2-11(17)12(18)3-7/h1-5,10,16-19H,6H2/t10-/m1/s1 INCHIAUX=PTKYBKZGMPXIQK-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110041 SCANS=7607 52.5853 2643.0 61.630791 2754.0 65.002869 4181.0 73.964394 3546.0 104.298828 4313.0 107.014076 24149.0 125.024117 20576.0 130.505768 2749.0 135.045074 203151.0 136.227509 3342.0 151.003571 467881.0 209.033188 9591.0 256.22113 2801.0 267.811157 3528.0 281.209259 3362.0 287.055969 973787.0 371.008118 4191.0 460.976501 7182.0 528.964783 16132.0 575.118225 3541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110042 PEPMASS=359.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-[(2H-benzo[3,4-d]1,3-dioxolen-5-ylamino)sulfonyl]-4-methylhydroquinolin-2-on e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc12 INCHI=InChI=1S/C17H14N2O5S/c1-10-6-17(20)18-14-4-3-12(8-13(10)14)25(21,22)19-11-2-5-15-16(7-11)24-9-23-15/h2-8,19H,9H2,1H3,(H,18,20) INCHIAUX=OSDMPJGZLPQQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110042 SCANS=7608 59.080791 2932.0 72.243172 2848.0 74.007553 2840.0 78.151207 2918.0 92.365219 3187.0 107.072601 6977.0 131.186142 2763.0 134.681427 3070.0 135.067673 15785.0 136.038956 26668.0 137.047058 1599368.0 159.069473 37024.0 162.055206 12306.0 169.544678 3321.0 175.062607 20410.0 191.057419 1617333.0 193.059586 3641.0 206.026215 5983.0 357.315155 5977.0 359.068817 4967667.0 360.83609 6258.0 381.709747 3496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110043 PEPMASS=357.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-[(2H-benzo[3,4-d]1,3-dioxolen-5-ylamino)sulfonyl]-4-methylhydroquinolin-2-on e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc12 INCHI=InChI=1S/C17H14N2O5S/c1-10-6-17(20)18-14-4-3-12(8-13(10)14)25(21,22)19-11-2-5-15-16(7-11)24-9-23-15/h2-8,19H,9H2,1H3,(H,18,20) INCHIAUX=OSDMPJGZLPQQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110043 SCANS=7609 64.140678 2294.0 68.762772 2785.0 79.957153 3533.0 92.377327 3502.0 107.037292 4376.0 108.045532 22168.0 113.785744 2542.0 136.040543 11183.0 139.68187 2627.0 158.061096 138496.0 160.039795 22284.0 166.62883 2355.0 173.048004 22242.0 189.578918 2899.0 222.023041 287973.0 224.858688 3786.0 235.089325 2652.0 238.088211 18976.0 244.675644 2994.0 263.082672 5330.0 264.090424 4403.0 265.098175 41138.0 268.851379 2828.0 301.061035 2507.0 312.84137 5868.0 328.053101 44064.0 329.060272 223070.0 355.040497 3745.0 357.055298 1421519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110044 PEPMASS=715.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-[(2H-benzo[3,4-d]1,3-dioxolen-5-ylamino)sulfonyl]-4-methylhydroquinolin-2-on e CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc12 INCHI=InChI=1S/C17H14N2O5S/c1-10-6-17(20)18-14-4-3-12(8-13(10)14)25(21,22)19-11-2-5-15-16(7-11)24-9-23-15/h2-8,19H,9H2,1H3,(H,18,20) INCHIAUX=OSDMPJGZLPQQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110044 SCANS=7610 57.817841 2962.0 69.724907 2699.0 92.379547 3161.0 104.283073 3540.0 136.204208 2697.0 140.48764 2918.0 142.804703 3013.0 146.870178 3295.0 158.061066 5001.0 169.761765 3249.0 222.023697 24042.0 329.060791 26375.0 357.055389 180886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110045 PEPMASS=310.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methyl-4-[(4-methylphenyl)amino]-3-nitrohydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1 INCHI=InChI=1S/C17H15N3O3/c1-11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)19(2)17(21)16(15)20(22)23/h3-10,18H,1-2H3 INCHIAUX=WIQXGVFAMBOGCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110045 SCANS=7611 64.658882 2821.0 66.737427 3529.0 72.483131 3140.0 73.948753 3501.0 79.054626 3599.0 118.648666 4134.0 149.653595 3296.0 220.099258 6816.0 232.08757 12779.0 233.107483 128933.0 243.546478 4254.0 244.086304 6872.0 245.094788 78381.0 246.102539 641979.0 247.090134 36927.0 247.110474 880556.0 248.117874 4608.0 249.090424 5104.0 252.075638 3262.0 260.082153 21591.0 262.095734 38395.0 263.119385 27332.0 264.113861 15096.0 274.098389 37932.0 275.105164 1199483.0 276.112885 126103.0 277.084381 107531.0 278.093506 12584.0 292.10791 622709.0 293.115784 32637.0 307.094879 177655.0 307.136017 3981.0 310.118408 4668599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110046 PEPMASS=332.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methyl-4-[(4-methylphenyl)amino]-3-nitrohydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1 INCHI=InChI=1S/C17H15N3O3/c1-11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)19(2)17(21)16(15)20(22)23/h3-10,18H,1-2H3 INCHIAUX=WIQXGVFAMBOGCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110046 SCANS=7612 80.971046 4850.0 92.366287 7368.0 109.044884 86756.0 113.180847 4883.0 118.635422 4931.0 131.925491 4964.0 133.329514 4981.0 141.256653 5529.0 142.330429 4986.0 197.084656 7219.0 200.031631 6252.0 210.064438 5978.0 236.537094 4813.0 261.098511 18649.0 275.077789 10234.0 285.169189 5830.0 287.101654 10373.0 289.096741 7480.0 298.094391 11590.0 302.10202 34594.0 314.092102 42543.0 315.096741 36484.0 317.07785 9598.0 330.53717 11089.0 331.091492 9446.0 332.10025 17481764.0 333.671875 25233.0 350.111847 61380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110047 PEPMASS=308.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-methyl-4-[(4-methylphenyl)amino]-3-nitrohydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1 INCHI=InChI=1S/C17H15N3O3/c1-11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)19(2)17(21)16(15)20(22)23/h3-10,18H,1-2H3 INCHIAUX=WIQXGVFAMBOGCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110047 SCANS=7613 51.488861 2781.0 52.680389 2279.0 55.23679 2051.0 66.593513 2612.0 66.748299 2482.0 84.285133 2396.0 92.243736 2132.0 102.702713 2497.0 104.292839 2602.0 118.665359 2960.0 176.565781 2876.0 214.062256 3082.0 246.080307 24081.0 261.103424 283979.0 277.098541 71857.0 278.106384 16825.0 308.104248 1749292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110048 PEPMASS=361.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihyd ropyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C15H15F3N2O5/c1-7-11(13(22)25-6-15(16,17)18)12(20-14(23)19-7)8-3-4-9(21)10(5-8)24-2/h3-5,12,21H,6H2,1-2H3,(H2,19,20,23) INCHIAUX=SFFXUSZBTBFROX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110048 SCANS=7614 50.208611 3613.0 50.65115 3171.0 61.040112 348990.0 66.736504 4040.0 82.388947 3684.0 92.366203 4373.0 94.028587 4943.0 96.007751 7804.0 117.033043 6016.0 117.069344 6561.0 137.034485 235962.0 141.032867 4201.0 143.049149 60141.0 145.028183 62052.0 145.064743 35246.0 149.059296 27179.0 152.070633 84183.0 158.0354 4919.0 158.059814 13653.0 159.044037 4995.0 162.030273 4666.0 170.036453 4871.0 171.043564 3590.0 172.051743 6341.0 173.05864 34465.0 174.067261 44848.0 175.060684 6320.0 175.075317 68625.0 176.070694 20150.0 176.191757 3906.0 177.054474 391178.0 178.04863 5145.0 178.439636 3650.0 186.030838 98366.0 186.054153 27061.0 190.065186 11057.0 190.069519 8618.0 190.086014 424071.0 201.054474 4861971.0 202.062576 27935.0 203.033691 65663.0 203.057358 28812.0 205.398499 3605.0 212.032898 20664.0 218.057007 670972.0 218.081024 996803.0 235.057739 23198.0 237.047852 1420347.0 241.047028 111515.0 244.060242 34662.0 259.057312 5822.0 261.086487 86318.0 269.041748 252968.0 273.072998 49854.0 278.084137 15750.0 281.061737 32767.0 286.044006 7814.0 301.067749 5154686.0 307.819061 4017.0 318.09436 171160.0 344.071686 35476.0 361.100006 4796493.0 379.109863 22496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110049 PEPMASS=359.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihyd ropyrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C15H15F3N2O5/c1-7-11(13(22)25-6-15(16,17)18)12(20-14(23)19-7)8-3-4-9(21)10(5-8)24-2/h3-5,12,21H,6H2,1-2H3,(H2,19,20,23) INCHIAUX=SFFXUSZBTBFROX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110049 SCANS=7615 57.622421 3314.0 62.457958 3117.0 68.995552 42961.0 73.956772 3137.0 94.974709 2903.0 99.0065 46184.0 118.652847 3236.0 132.022354 5869.0 150.055725 3951.0 151.040497 13100.0 153.056778 2962.0 158.036453 3700.0 159.032608 5741.0 160.016632 196708.0 169.911423 3097.0 173.06105 17556.0 174.056229 32449.0 175.040207 1773789.0 201.044586 56001.0 209.042816 4143.0 209.061737 4793.0 216.068375 138753.0 226.035675 3327.0 227.046768 64786.0 229.02565 4329.0 231.077515 3390.0 235.035721 4980.0 243.041275 132754.0 243.069107 4979.0 244.049026 162207.0 259.07254 599723.0 264.791229 3203.0 284.05368 25222.0 286.034576 11091.0 293.782379 2914.0 296.925293 3836.0 300.049469 61361.0 301.054962 6252.0 316.080292 719849.0 359.086365 2552619.0 383.663757 3394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110050 PEPMASS=721.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihyd ropyrimidine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C15H15F3N2O5/c1-7-11(13(22)25-6-15(16,17)18)12(20-14(23)19-7)8-3-4-9(21)10(5-8)24-2/h3-5,12,21H,6H2,1-2H3,(H2,19,20,23) INCHIAUX=SFFXUSZBTBFROX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110050 SCANS=7616 54.624569 3147.0 61.039989 24499.0 72.418282 3023.0 100.831207 2966.0 104.270042 5795.0 137.03447 7075.0 152.070282 7831.0 153.200867 3819.0 159.680908 3692.0 175.077606 3413.0 177.05481 19717.0 178.05011 27173.0 186.227051 3313.0 190.086411 33596.0 201.054535 392614.0 211.671432 3839.0 218.057465 50064.0 218.081284 86015.0 224.702545 3595.0 237.047974 110456.0 261.086792 5444.0 269.0401 25819.0 301.068085 268944.0 318.092163 5946.0 361.100281 1354934.0 379.111816 6204.0 402.126007 34353.0 721.172607 3411.0 743.034912 3488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110051 PEPMASS=436.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-iodo-2-[(5-methyl-2-oxo-5-phenyl(3-3,4,5-trihydrofuryl))amino]benzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(c2ccccc2)CC(Nc2ccc(I)cc2C(=O)O)C(=O)O1 INCHI=InChI=1S/C18H16INO4/c1-18(11-5-3-2-4-6-11)10-15(17(23)24-18)20-14-8-7-12(19)9-13(14)16(21)22/h2-9,15,20H,10H2,1H3,(H,21,22) INCHIAUX=BUPYJCMKAHHTOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110051 SCANS=7617 50.663921 9778.0 53.545509 10643.0 60.541771 13908.0 65.256493 11032.0 70.924492 12352.0 73.956543 10991.0 81.819542 12232.0 86.328056 13229.0 119.049622 20876.0 126.536774 14153.0 126.905006 54669148.0 127.274803 14106.0 147.04512 77517.0 217.947205 579629.0 241.948685 16311.0 243.962982 489798.0 253.922501 12473.0 256.937134 17428.0 259.958008 343020.0 270.951019 18884.0 271.957703 195157.0 273.937897 116461.0 287.952484 24003.0 329.098633 13187.0 348.025238 12701.0 374.003571 22394.0 390.000214 434755.0 392.015594 3694943.0 417.991638 16831.0 436.005493 23740866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110052 PEPMASS=438.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-iodo-2-[(5-methyl-2-oxo-5-phenyl(3-3,4,5-trihydrofuryl))amino]benzoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(c2ccccc2)CC(Nc2ccc(I)cc2C(=O)O)C(=O)O1 INCHI=InChI=1S/C18H16INO4/c1-18(11-5-3-2-4-6-11)10-15(17(23)24-18)20-14-8-7-12(19)9-13(14)16(21)22/h2-9,15,20H,10H2,1H3,(H,21,22) INCHIAUX=BUPYJCMKAHHTOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110052 SCANS=7618 62.193569 3035.0 82.393837 3568.0 86.937279 2705.0 92.373833 3494.0 104.283501 2969.0 119.036667 113707.0 136.202789 2907.0 137.047256 25593.0 147.032806 2672.0 163.025803 5985.0 179.021011 12265.0 215.402771 3239.0 217.947266 6048.0 245.940475 4280.0 248.684128 2976.0 255.925369 14969.0 257.941132 29884.0 273.935852 1222765.0 284.580627 2877.0 291.947021 4848.0 301.930603 159189.0 314.962555 5139.0 319.941315 2494051.0 374.003113 103639.0 377.125946 3260.0 392.013458 68575.0 420.008881 242703.0 438.019287 134756.0 438.088715 6875.0 438.196686 212159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110053 PEPMASS=873.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-iodo-2-[(5-methyl-2-oxo-5-phenyl(3-3,4,5-trihydrofuryl))amino]benzoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(c2ccccc2)CC(Nc2ccc(I)cc2C(=O)O)C(=O)O1 INCHI=InChI=1S/C18H16INO4/c1-18(11-5-3-2-4-6-11)10-15(17(23)24-18)20-14-8-7-12(19)9-13(14)16(21)22/h2-9,15,20H,10H2,1H3,(H,21,22) INCHIAUX=BUPYJCMKAHHTOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110053 SCANS=7619 73.960083 5425.0 80.923622 3598.0 92.383667 5623.0 96.016876 4064.0 104.294807 3621.0 126.90506 1833225.0 128.263367 4077.0 167.248871 3892.0 170.322662 4189.0 217.947433 25416.0 218.201447 4905.0 227.930405 4229.0 238.070755 4007.0 243.962753 6937.0 259.957825 6490.0 303.236359 24092.0 342.305878 4351.0 389.999634 20174.0 392.01535 121019.0 397.243408 3882.0 436.005035 2171041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110054 PEPMASS=345.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gibberellic Acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10?,11?,12-,13?,16?,17?,18+,19?/m1/s1 INCHIAUX=IXORZMNAPKEEDV-GBLFXGRSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110054 SCANS=7620 51.07864 2949.0 51.574772 2768.0 51.751862 2574.0 52.284679 2833.0 54.01897 2625.0 57.03413 11719.0 57.460949 2922.0 58.92527 2534.0 60.80521 2929.0 60.992809 4338.0 66.749992 3844.0 69.034523 5403.0 71.050041 277361.0 71.782097 3164.0 73.029343 52109.0 73.963013 3103.0 83.050194 277933.0 89.509956 3116.0 92.388161 3128.0 96.019867 2696.0 102.9562 2811.0 105.07058 5423.0 107.049606 4931.0 133.065887 4759.0 143.086731 1397864.0 145.066452 3758.0 147.081604 13546.0 155.08638 6281.0 157.066132 32122.0 159.081314 12078.0 161.097305 64588.0 169.065521 4890.0 169.103012 5359.0 171.081558 13415.0 173.097092 7454.0 175.076645 21035.0 183.081741 6202.0 183.11908 5119.0 185.097534 14567.0 193.102417 5616.0 197.097229 15291.0 197.133484 16495.0 199.113098 19016.0 201.093613 4204.0 201.128448 38404.0 209.09729 5654.0 211.112305 14209.0 213.0923 11003.0 213.128387 60439.0 215.107254 6662.0 215.143448 3591.0 215.303146 3275.0 219.118958 6196.0 221.133698 602004.0 223.113342 19929.0 225.092117 36148.0 225.129944 6833.0 227.107971 253604.0 235.113007 34538.0 237.128418 30732.0 239.144287 479313.0 241.122757 10350.0 243.13913 18715.0 251.108749 15936.0 253.123581 256392.0 255.137711 21695.0 257.154938 100545.0 265.122437 6553.0 269.11908 18707.0 271.097992 81757.0 271.134125 15262.0 273.150818 3172.0 283.134094 171550.0 301.144958 118349.0 327.123169 21726.0 344.879089 14338.0 345.134583 2736574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110055 PEPMASS=329.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gibberellic Acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10?,11?,12-,13?,16?,17?,18+,19?/m1/s1 INCHIAUX=IXORZMNAPKEEDV-GBLFXGRSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110055 SCANS=7621 50.013569 2826.0 53.246479 3044.0 55.054321 3041.0 67.054466 6509.0 69.033783 5108.0 79.05423 15616.0 80.878067 2959.0 81.069893 11005.0 82.392906 3869.0 83.049362 5943.0 91.053833 4535.0 94.368179 2617.0 95.04921 99585.0 97.064613 12659.0 98.984093 41681.0 99.583237 2655.0 105.069687 15667.0 109.064537 4964.0 111.044167 5955.0 117.068619 3582.0 119.085602 5586.0 129.069916 12954.0 131.085312 27138.0 135.07988 4316.0 141.070251 3643.0 143.085709 43506.0 145.064316 5028.0 145.101059 20570.0 147.080292 5704.0 149.060211 5611.0 155.085342 43553.0 156.093948 3653.0 157.100815 19405.0 159.080475 13705.0 165.069763 4811.0 167.085648 11979.0 169.101181 24108.0 171.080399 17481.0 171.116455 3509.0 173.096359 5720.0 174.991455 12297.0 175.075623 5988.0 176.989746 5173.0 178.077774 15647.0 179.085388 83768.0 180.093338 69411.0 181.101257 33070.0 183.080093 5615.0 183.117188 19890.0 185.096786 12840.0 187.075073 15257.0 191.085541 5428.0 192.092545 27900.0 193.101151 227562.0 194.109207 6510.0 195.080627 18703.0 195.116531 80750.0 196.089035 5606.0 196.123642 4017.0 197.095978 22445.0 197.13179 26827.0 199.074768 4712.0 199.11142 18763.0 201.091782 5365.0 204.091736 3684.0 205.100159 6405.0 206.108871 47405.0 207.117096 3814.0 209.096725 64244.0 209.132156 108225.0 210.801483 6620.0 211.111511 46909.0 211.146042 22625.0 213.091064 3446.0 213.126984 16030.0 219.117935 38521.0 221.132401 374422.0 222.104019 5904.0 223.111679 33081.0 225.127411 17239.0 227.106689 15543.0 227.142807 24642.0 237.09108 20211.0 237.127151 171715.0 239.142838 846466.0 241.122086 49027.0 247.111923 12611.0 249.127106 14403.0 251.000046 3899.0 252.997467 4478.0 255.102371 43002.0 255.137909 202417.0 265.089478 7558.0 265.122131 214915.0 267.137695 397320.0 275.104523 2933.0 283.132599 825859.0 285.148102 72135.0 293.117126 15700.0 301.107819 11622.0 301.142944 229277.0 311.12735 565469.0 329.138611 612848.0 329.205688 79490.0 347.146484 4977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110056 PEPMASS=691.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gibberellic Acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10?,11?,12-,13?,16?,17?,18+,19?/m1/s1 INCHIAUX=IXORZMNAPKEEDV-GBLFXGRSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110056 SCANS=7622 57.649101 3318.0 60.548012 4011.0 63.44162 4026.0 66.752731 3652.0 71.049927 134570.0 73.029167 26023.0 73.963577 5039.0 77.739059 3447.0 83.050072 131238.0 88.916733 3216.0 96.064552 3814.0 104.301369 4424.0 112.985229 4921.0 118.66993 4459.0 124.748741 3643.0 143.086502 654251.0 147.080521 4413.0 157.065674 8025.0 161.09671 32409.0 175.075256 4891.0 183.0811 4956.0 197.131927 5277.0 198.003143 3942.0 201.128326 15124.0 208.905746 4446.0 208.926086 12182.0 213.128128 29096.0 221.13356 290522.0 224.77829 3837.0 225.09198 7714.0 227.107529 108146.0 235.113205 8869.0 237.129059 13018.0 239.144104 231376.0 251.107315 5094.0 253.123474 100916.0 255.138885 6089.0 257.154724 44900.0 265.125214 3937.0 271.097656 42625.0 271.131683 7147.0 283.13385 89323.0 301.144318 53017.0 327.128387 5035.0 345.134521 3809382.0 346.137543 14460.0 429.508942 4541.0 691.2771 691419.0 692.284729 6705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110057 PEPMASS=441.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-(2-naphthylsulfonyl)piperazinyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 INCHI=InChI=1S/C23H24N2O5S/c1-29-20-13-19(14-21(16-20)30-2)23(26)24-9-11-25(12-10-24)31(27,28)22-8-7-17-5-3-4-6-18(17)15-22/h3-8,13-16H,9-12H2,1-2H3 INCHIAUX=KFCAYWMYUVHBAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110057 SCANS=7623 52.826012 2986.0 53.039009 13419.0 54.125839 3261.0 68.025948 5602.0 68.997597 3455.0 79.018356 5615.0 79.054527 15472.0 83.060593 7088.0 84.068466 5356.0 86.819847 3207.0 92.025597 4816.0 94.041344 7678.0 95.049049 6496.0 107.013329 4120.0 107.048691 3778.0 109.065063 28440.0 122.036186 166628.0 125.059601 44471.0 126.385406 3708.0 135.055267 6196.0 137.059418 42600.0 145.064224 3737.0 155.070282 958848.0 164.506485 5207.0 165.054703 7692060.0 165.60582 3780.0 178.086395 14645.0 182.498138 4263.0 208.337173 17145.0 275.083374 6328.0 346.489502 3987.0 355.063873 5171.0 441.147583 3476547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110058 PEPMASS=463.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-(2-naphthylsulfonyl)piperazinyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 INCHI=InChI=1S/C23H24N2O5S/c1-29-20-13-19(14-21(16-20)30-2)23(26)24-9-11-25(12-10-24)31(27,28)22-8-7-17-5-3-4-6-18(17)15-22/h3-8,13-16H,9-12H2,1-2H3 INCHIAUX=KFCAYWMYUVHBAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110058 SCANS=7624 65.521217 3602.0 79.356087 3883.0 83.73848 3034.0 88.273804 3129.0 116.391373 3215.0 165.416229 3897.0 331.041809 22775.0 354.808777 2735.0 398.498779 3053.0 420.037964 7012.0 460.570953 3583.0 463.129486 3533428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110059 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST50331689 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6+ INCHIAUX=RGNXWPVNPFAADO-MKMNVTDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110059 SCANS=7625 50.630211 2512.0 66.754082 2834.0 77.10051 2560.0 89.039383 2592.0 91.018829 31265.0 109.029404 3545.0 133.029587 361338.0 135.008865 168325.0 135.017624 2836.0 153.019714 52589.0 161.024139 6330.0 169.065811 13907.0 181.066223 2796.0 182.038132 3545.0 183.045593 3049.0 195.044922 5110.0 196.05246 5551.0 197.061127 39120.0 199.039734 16340.0 200.880997 17783.0 201.055801 32906.0 201.07515 4003.0 213.055573 45591.0 224.04744 19068.0 225.056015 47021.0 226.025894 5009.0 227.034393 33138.0 240.041992 3875.0 241.050812 55817.0 251.034378 11738.0 252.040421 3168.0 267.010986 3972.0 268.038574 5077.0 269.045654 3376881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110060 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST50331689 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6+ INCHIAUX=RGNXWPVNPFAADO-MKMNVTDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110060 SCANS=7626 58.343201 3085.0 68.282883 2939.0 68.997513 5641.0 81.033813 4972.0 92.3825 4461.0 105.033623 33817.0 107.049141 3680.0 109.028236 12632.0 118.65683 3306.0 130.561142 3555.0 133.028427 15504.0 135.043869 19343.0 137.023346 818744.0 141.070267 7635.0 143.819092 3562.0 149.023163 47130.0 153.069702 7005.0 159.080902 14815.0 161.023361 127183.0 163.038727 12658.0 169.064987 40378.0 171.061142 4247.0 173.059601 20396.0 175.039185 14694.0 181.064606 66646.0 183.044159 15258.0 187.07547 58915.0 189.01796 4847.0 193.049149 12981.0 197.059494 146245.0 200.047195 3706.0 201.054413 56749.0 207.029556 3889.0 208.99437 3520.0 209.059799 16737.0 215.070099 587955.0 225.054428 445859.0 229.049957 5974.0 236.385559 7598.0 243.064957 170334.0 245.392868 5299.0 247.893646 19106.0 253.04921 222230.0 256.896545 8747.0 269.904663 6039.0 270.04953 4326.0 271.059845 8551243.0 272.222565 5081.0 288.925537 4180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110061 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST50331689 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6+ INCHIAUX=RGNXWPVNPFAADO-MKMNVTDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110061 SCANS=7627 64.238319 3047.0 66.550728 2633.0 92.402351 3168.0 104.312523 3779.0 118.682022 2586.0 133.030457 10290.0 215.355606 2768.0 221.947327 2774.0 269.045502 488504.0 271.847412 2798.0 278.301453 2931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110062 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC26665 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110062 SCANS=7628 66.740067 3450.0 73.949623 3394.0 74.930389 3167.0 89.039223 5290.0 104.285797 4003.0 105.034714 18381.0 133.029541 67482.0 136.208847 4661.0 148.016174 3747.0 176.01149 97210.0 177.01947 10338356.0 211.07901 4028.0 261.889587 3888.0 339.072449 5132238.0 345.340851 4006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110063 PEPMASS=341.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC26665 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110063 SCANS=7629 50.788239 2701.0 61.028702 7178.0 69.033836 18013.0 81.033463 4390.0 85.028526 61334.0 88.710922 3082.0 92.374649 2819.0 97.028168 20775.0 99.043953 3445.0 104.280609 2818.0 109.028214 6658.0 118.652977 2990.0 119.517593 3039.0 121.289413 2834.0 123.043312 24431.0 127.038933 19306.0 131.895554 2840.0 133.028168 37738.0 135.043823 6079.0 138.764389 3459.0 145.049271 21431.0 151.039093 34096.0 168.960754 3165.0 178.413544 4262.0 179.033615 5352394.0 185.395203 3612.0 207.178574 2701.0 280.909302 4474.0 341.085724 665716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110064 PEPMASS=363.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC26665 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110064 SCANS=7630 51.551491 2065.0 55.41441 2158.0 57.622059 2339.0 69.439392 2701.0 75.928513 2691.0 118.653481 2918.0 131.40416 2269.0 138.660919 2160.0 153.070572 2236.0 197.612228 2931.0 201.015106 21996.0 229.967224 5329.0 230.968613 3885.0 361.274597 2457.0 363.067627 1004757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110065 PEPMASS=679.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC26665 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110065 SCANS=7631 104.294884 4511.0 106.845779 3425.0 112.379494 2816.0 177.019287 141552.0 236.097015 3308.0 245.145554 3252.0 306.874237 3095.0 310.438416 3008.0 339.07251 201870.0 361.054718 14974.0 395.830475 3730.0 497.028625 23863.0 633.003723 15403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110066 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sophoricoside CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ISQRJFLLIDGZEP-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110066 SCANS=7632 91.349693 2941.0 103.652718 3997.0 118.65789 3466.0 122.460876 3252.0 205.449463 3605.0 209.978119 3386.0 217.049332 3376.0 224.047806 15365.0 226.02774 4277.0 239.034363 19097.0 240.043518 7585.0 267.029541 46375.0 268.038055 2574107.0 269.045715 282698.0 274.254608 4315.0 282.053192 4829.0 311.053467 22955.0 341.068848 4434.0 409.126007 3926.0 431.098755 6689637.0 432.102814 4233.0 456.181519 3766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110067 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sophoricoside CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ISQRJFLLIDGZEP-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110067 SCANS=7633 53.039051 6952.0 55.01841 7260.0 57.033981 62733.0 59.04953 4965.0 61.028831 79817.0 66.733589 4122.0 69.033836 281597.0 71.013008 6168.0 71.049423 31600.0 73.028717 47891.0 79.26825 3315.0 81.033684 77713.0 83.013092 3617.0 85.028572 1304429.0 87.044151 63721.0 88.963501 3430.0 91.03904 41567.0 92.366524 4042.0 97.028397 255383.0 99.044037 63505.0 101.023117 18420.0 103.038849 35420.0 109.028419 135402.0 115.038887 23131.0 127.038857 275379.0 145.029083 7442.0 145.049423 181200.0 149.023132 18591.0 153.018036 48356.0 163.059708 5025.0 215.069809 46234.0 220.621948 3700.0 243.06485 48332.0 253.049286 24116.0 254.05719 17822.0 255.064453 14038.0 268.15097 3666.0 269.907715 4936.0 271.059692 9601262.0 272.218292 4440.0 283.060272 7141.0 287.504517 3557.0 291.066223 5410.0 295.058746 67863.0 299.055084 6168.0 307.057709 6795.0 309.074921 13235.0 313.069855 194613.0 325.07251 8234.0 337.068634 32493.0 355.082397 5859.0 367.081696 5157.0 397.093323 4051.0 433.112335 597351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110068 PEPMASS=455.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sophoricoside CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ISQRJFLLIDGZEP-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110068 SCANS=7634 75.137421 3381.0 82.02729 4427.0 92.368423 3668.0 119.685577 3720.0 136.257706 3837.0 185.041656 35672.0 293.041321 169121.0 452.528381 4770.0 452.60025 8003.0 455.094208 15454215.0 457.608948 8681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110069 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sophoricoside CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ISQRJFLLIDGZEP-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110069 SCANS=7635 73.952217 3961.0 78.052406 4101.0 92.37471 4022.0 95.088387 3779.0 155.433701 3519.0 268.038025 239615.0 269.044617 27157.0 431.098602 1791933.0 443.227661 3670.0 697.565247 4581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110070 PEPMASS=493.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl){2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoqu inolyl)}carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C26H26N2O6S/c1-17(29)18-8-10-21(11-9-18)27-26(30)23-14-19-6-4-5-7-20(19)16-28(23)35(31,32)22-12-13-24(33-2)25(15-22)34-3/h4-13,15,23H,14,16H2,1-3H3,(H,27,30) INCHIAUX=RMDPZRXFSPONEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110070 SCANS=7636 52.583359 3079.0 60.549191 3033.0 63.962139 119040.0 67.018494 14587.0 68.321327 2979.0 73.96505 2932.0 79.952423 6653.0 79.957222 157551.0 82.412483 3732.0 84.190918 2991.0 93.033958 4521.0 95.013519 5689.0 107.049812 17031.0 108.021584 4011.0 111.008461 14843.0 118.670624 4558.0 122.037682 6698.0 123.008636 12197.0 123.045227 252645.0 134.06076 3249.0 137.060562 48301.0 138.021194 5289.0 138.032303 93207.0 139.003998 14770.0 153.056107 10839.0 181.050308 36232.0 185.999893 25617.0 191.748947 3291.0 200.277008 3770.0 201.022827 3955091.0 201.770142 4187.0 202.965652 4064.0 215.687866 3525.0 285.161255 3118.0 373.50705 3637.0 397.131073 3002.0 472.965973 3480.0 491.759369 3617.0 493.144348 754626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110071 PEPMASS=495.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl){2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoqu inolyl)}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C26H26N2O6S/c1-17(29)18-8-10-21(11-9-18)27-26(30)23-14-19-6-4-5-7-20(19)16-28(23)35(31,32)22-12-13-24(33-2)25(15-22)34-3/h4-13,15,23H,14,16H2,1-3H3,(H,27,30) INCHIAUX=RMDPZRXFSPONEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110071 SCANS=7637 51.02351 3830.0 52.03133 4842.0 53.039051 22526.0 54.531872 3756.0 55.0546 5921.0 57.033939 4170.0 65.039124 45673.0 66.046753 16391.0 67.018158 5813.0 67.054497 4615.0 68.02594 21808.0 68.997543 109551.0 69.033699 18604.0 75.044197 17463.0 78.459679 4003.0 79.018051 36089.0 79.054527 79694.0 80.025879 7216.0 81.033768 30958.0 81.069962 19204.0 82.041641 63429.0 83.049553 38862.0 85.028557 25483.0 91.05378 4886.0 92.025917 3856.0 93.033363 5531.0 94.041557 41996.0 95.012871 26890.0 95.049202 7827.0 97.028526 23961.0 98.036377 134187.0 99.044083 4924.0 105.033531 7877.0 107.012863 17382.0 109.028458 233629.0 109.037308 7625.0 109.064789 55070.0 110.036133 21471.0 111.007683 154462.0 111.044113 8370.0 113.059723 21068.0 115.038757 5052.0 118.67025 4251.0 122.036133 70633.0 123.007393 5501.0 125.059624 15354.0 126.031143 393186.0 130.065155 217483.0 131.072617 6577.0 132.080811 2010523.0 135.044037 3961.0 136.075562 39667.0 137.023224 33745.0 137.059586 65827.0 137.070038 4747.0 140.046631 14811.0 141.054504 114554.0 153.054611 930418.0 155.070206 721455.0 165.065826 272417.0 169.966934 3854.0 178.086365 8724.0 187.739105 4108.0 194.05806 6414.0 201.021545 2287671.0 223.084167 24307.0 293.12915 5639.0 332.094757 7214999.0 333.674896 4924.0 352.998962 4009.0 495.09668 131408.0 495.159821 1466788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110072 PEPMASS=517.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl){2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoqu inolyl)}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C26H26N2O6S/c1-17(29)18-8-10-21(11-9-18)27-26(30)23-14-19-6-4-5-7-20(19)16-28(23)35(31,32)22-12-13-24(33-2)25(15-22)34-3/h4-13,15,23H,14,16H2,1-3H3,(H,27,30) INCHIAUX=RMDPZRXFSPONEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110072 SCANS=7638 51.448341 3940.0 52.9856 3157.0 60.54285 2918.0 60.549461 3138.0 118.664047 3166.0 130.064224 3586.0 185.425522 4024.0 210.090744 4763.0 210.110916 3423.0 223.746277 3475.0 284.800049 3643.0 315.110504 5322.0 332.096924 4033.0 502.118042 6820.0 517.140076 8353657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110073 PEPMASS=529.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl){2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoqu inolyl)}carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C26H26N2O6S/c1-17(29)18-8-10-21(11-9-18)27-26(30)23-14-19-6-4-5-7-20(19)16-28(23)35(31,32)22-12-13-24(33-2)25(15-22)34-3/h4-13,15,23H,14,16H2,1-3H3,(H,27,30) INCHIAUX=RMDPZRXFSPONEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110073 SCANS=7639 60.548191 2878.0 61.524529 3123.0 63.961979 20586.0 78.949852 2468.0 79.957123 25693.0 91.591621 2829.0 92.393784 3042.0 95.592781 2901.0 95.878304 2644.0 99.748466 2778.0 123.045357 44879.0 135.148254 3266.0 137.060898 3021.0 138.032501 6360.0 139.709305 2815.0 157.999786 3203.0 170.1754 3175.0 201.022995 805018.0 201.780151 3405.0 205.645844 2673.0 207.982437 15367.0 280.591766 3037.0 493.144409 497611.0 528.979431 5930.0 529.121277 33952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110074 PEPMASS=441.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carb oxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H20N2O4S2/c1-15(25)16-8-10-19(11-9-16)23-22(26)20-13-17-5-2-3-6-18(17)14-24(20)30(27,28)21-7-4-12-29-21/h2-12,20H,13-14H2,1H3,(H,23,26) INCHIAUX=AUGIVSDYNQWPBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110074 SCANS=7640 97.010818 12098.0 98.990044 42977.0 130.065201 1027163.0 130.961853 16261.0 131.073166 21209.0 132.080612 66163.0 136.064896 5268.0 136.075867 107267.0 136.226273 2892.0 146.956909 803773.0 148.246231 3039.0 148.972687 14739.0 157.983673 3196.0 170.542328 2864.0 185.042389 3959.0 212.052567 5527.0 214.068802 32005.0 242.07814 4165.0 247.245178 3495.0 278.030304 3314441.0 292.121399 4113.0 399.523163 3533.0 441.093719 553194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110075 PEPMASS=439.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carb oxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H20N2O4S2/c1-15(25)16-8-10-19(11-9-16)23-22(26)20-13-17-5-2-3-6-18(17)14-24(20)30(27,28)21-7-4-12-29-21/h2-12,20H,13-14H2,1H3,(H,23,26) INCHIAUX=AUGIVSDYNQWPBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110075 SCANS=7641 56.979939 3910.0 66.756813 2719.0 82.995888 1386122.0 86.84481 2947.0 87.126282 2699.0 104.310112 3232.0 108.20343 3015.0 110.753838 2752.0 118.680344 3347.0 126.986061 12165.0 136.239304 3891.0 146.95784 2909212.0 166.924026 3087.0 266.986542 5082.0 304.9823 12809.0 354.979645 40434.0 374.983185 10257.0 398.970947 4553.0 418.976929 5191.0 419.111816 3245.0 438.982574 25175.0 439.078735 153933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110076 PEPMASS=463.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carb oxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H20N2O4S2/c1-15(25)16-8-10-19(11-9-16)23-22(26)20-13-17-5-2-3-6-18(17)14-24(20)30(27,28)21-7-4-12-29-21/h2-12,20H,13-14H2,1H3,(H,23,26) INCHIAUX=AUGIVSDYNQWPBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110076 SCANS=7642 61.760189 3354.0 69.875702 3170.0 93.495667 3088.0 118.670837 3696.0 130.066162 4631.0 182.801743 3680.0 182.819412 3570.0 204.314835 3365.0 265.905365 3172.0 389.938538 3744.0 420.055573 3923.0 462.060883 3808.0 463.07547 7298364.0 469.813141 3319.0 481.086273 15089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110077 PEPMASS=475.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carb oxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H20N2O4S2/c1-15(25)16-8-10-19(11-9-16)23-22(26)20-13-17-5-2-3-6-18(17)14-24(20)30(27,28)21-7-4-12-29-21/h2-12,20H,13-14H2,1H3,(H,23,26) INCHIAUX=AUGIVSDYNQWPBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110077 SCANS=7643 61.987991 26813.0 69.433189 2492.0 82.995827 185048.0 88.116058 3014.0 112.985207 3909.0 146.957779 528340.0 208.946732 11929.0 220.660278 2567.0 303.242188 3943.0 363.721344 2839.0 439.078644 237622.0 474.983643 15858.0 475.057678 5317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110078 PEPMASS=246.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cerulenin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC=CCCC(=O)C1OC1C(=N)O INCHI=InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 INCHIAUX=GVEZIHKRYBHEFX-NQQPLRFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110078 SCANS=7644 50.86536 2563.0 66.739052 2908.0 67.182571 2699.0 82.393188 2564.0 84.960098 4194.0 86.054764 2550.0 92.370941 4482.0 92.786057 2750.0 96.005592 10443.0 107.08252 2701.0 132.08876 3404.0 173.093292 4904.0 186.136719 4239.0 186.829636 3385.0 200.150345 19342.0 228.148544 4620.0 240.909775 5118.0 246.109802 6091317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110079 PEPMASS=224.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cerulenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC=CCCC(=O)C1OC1C(=N)O INCHI=InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 INCHIAUX=GVEZIHKRYBHEFX-NQQPLRFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110079 SCANS=7645 55.01825 3686.0 55.054611 2613.0 55.159161 2206.0 67.054543 19985.0 69.070007 5216.0 70.028816 5144.0 71.013046 5528.0 71.049156 4289.0 71.641281 2429.0 72.04435 2721.0 79.054291 14771.0 80.049637 14922.0 81.069893 12763.0 82.065231 11713.0 86.023659 3242.0 88.039291 9989.0 91.054192 11535.0 92.049568 10443.0 92.3787 2914.0 93.070099 34339.0 94.065102 3037.0 95.048897 4655.0 95.085503 31683.0 97.065033 2462.0 98.023613 35916.0 99.043808 3816.0 105.069839 9126.0 107.048927 4513.0 107.085289 10769.0 108.044327 30349.0 109.028343 3734.0 109.101189 12619.0 110.05999 12179.0 117.069527 5413.0 119.084961 11371.0 122.060173 3763.0 124.039383 27465.0 133.101181 18017.0 135.080109 11070.0 136.039078 15868.0 136.111816 3163.0 137.095871 5457.0 137.963928 2963.0 138.055023 37938.0 143.085464 11897.0 145.100769 4690.0 150.055267 16511.0 150.091751 3775.0 150.126984 23116.0 152.070099 12432.0 153.958908 20479.0 154.049789 267765.0 154.123001 4490.0 155.974518 43899.0 156.982666 11288.0 159.945297 2809.0 160.111542 2849.0 161.095627 23514.0 163.110535 3862.0 164.070053 14125.0 164.105011 3217.0 168.065552 26760.0 168.137405 3638.0 171.080475 4346.0 174.992447 3110.0 176.979935 5428.0 177.955994 29325.0 177.981003 2929.0 178.08606 10959.0 178.122437 43610.0 179.106689 10815.0 188.106384 9725.0 189.091125 5373.0 196.133102 26489.0 199.996826 3057.0 200.972305 82008.0 200.99646 12210.0 205.35672 2226.0 206.117462 217870.0 207.100952 4980.0 211.219452 3611.0 224.127792 380476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110080 PEPMASS=222.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cerulenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC=CCCC(=O)C1OC1C(=N)O INCHI=InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 INCHIAUX=GVEZIHKRYBHEFX-NQQPLRFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110080 SCANS=7646 53.683868 2040.0 68.869324 2136.0 73.956673 2527.0 74.420937 1817.0 86.024483 9995.0 91.479927 2040.0 97.346512 2170.0 179.105911 2977.0 181.121017 2304.0 189.724808 2097.0 222.113205 39132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110081 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cerulenin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC=CCCC(=O)C1OC1C(=N)O INCHI=InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 INCHIAUX=GVEZIHKRYBHEFX-NQQPLRFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110081 SCANS=7647 71.059196 1932.0 71.109039 2608.0 75.914299 2367.0 82.406158 2739.0 82.412483 1798.0 104.300484 2464.0 125.138832 2269.0 171.778 2000.0 200.582794 2193.0 222.112793 2711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110082 PEPMASS=314.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-hydroxy-1-(2-methoxyethyl)-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCn1c(C)c(C(=O)OC)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C18H19NO4/c1-11-16(18(21)23-3)14-10-15(20)12-6-4-5-7-13(12)17(14)19(11)8-9-22-2/h4-7,10,20H,8-9H2,1-3H3 INCHIAUX=OJQMJANMNHJQMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110082 SCANS=7648 59.049591 149760.0 59.05299 5450.0 73.945976 2632.0 78.410133 3126.0 82.390221 3287.0 98.052048 2985.0 98.94091 3512.0 101.356133 2900.0 104.281761 2958.0 104.54673 2562.0 106.074097 3236.0 157.963959 3468.0 184.072968 3130.0 194.0961 21435.0 195.102661 3387.0 196.07579 16186.0 197.081955 4066.0 207.067612 58439.0 210.090851 45751.0 221.083191 7100.0 222.053131 18499.0 222.09108 391117.0 223.062241 41560.0 223.098953 171629.0 223.121658 3186.0 224.07019 213751.0 224.107132 16537.0 225.110962 6700.0 238.120728 5111.0 239.093307 6192.0 240.06488 15851.0 241.07222 5623.0 242.080566 6912.0 242.11557 3525.0 250.085846 609113.0 251.091995 5090.0 254.082321 14892.0 254.116867 130612.0 255.088333 162962.0 255.124496 64351.0 256.095367 13161.0 267.088806 44008.0 267.926971 5473.0 268.09668 72723.0 269.100037 17320.0 270.111725 20241.0 280.891418 4278.0 282.112 3565867.0 283.341431 3410.0 300.121918 36719.0 314.137817 2487781.0 314.188293 77695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110083 PEPMASS=313.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-hydroxy-1-(2-methoxyethyl)-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCn1c(C)c(C(=O)OC)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C18H19NO4/c1-11-16(18(21)23-3)14-10-15(20)12-6-4-5-7-13(12)17(14)19(11)8-9-22-2/h4-7,10,20H,8-9H2,1-3H3 INCHIAUX=OJQMJANMNHJQMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110083 SCANS=7649 50.410919 2711.0 54.679298 3434.0 57.099251 2734.0 59.049561 30567.0 60.05307 3494.0 91.05439 35205.0 101.616333 2576.0 128.246765 2924.0 128.866226 2755.0 139.047958 2856.0 149.022934 10960.0 157.953476 3234.0 180.080627 5191.0 196.075516 76328.0 196.11145 15696.0 208.075363 35976.0 209.083679 47262.0 222.091156 6919.0 223.062668 67679.0 224.10672 463207.0 226.085571 17500.0 227.09671 3367.0 236.070435 108535.0 240.06337 5824.0 248.899246 4361.0 253.103882 19967.0 254.081146 26587.0 254.116882 13788.0 255.088928 123344.0 255.118607 6732.0 266.080475 3472.0 268.096436 935518.0 281.102417 11273.0 282.112579 18824.0 283.116211 12055.0 285.130554 25738.0 313.1297 4521498.0 314.139954 4216.0 386.028259 3151.0 512.531433 3386.0 526.181458 3338.0 622.864868 3178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110084 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(2-ethylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1CC INCHI=InChI=1S/C17H19N5O2S/c1-3-11-7-5-6-8-12(11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=USRZGIQSGSHFNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110084 SCANS=7650 56.046761 2689.0 65.572746 3123.0 76.963997 2577.0 92.367203 3457.0 94.122864 2924.0 104.276573 2691.0 106.261528 2905.0 106.539948 2571.0 127.519768 2670.0 134.060059 3657.0 136.194702 3358.0 137.044846 3167.0 142.575302 2899.0 144.080643 15886.0 144.845169 2804.0 145.088379 3952.0 156.934265 2770.0 161.183624 3120.0 167.725143 3040.0 175.061386 6170.0 181.017685 73260.0 195.033325 89303.0 209.01651 25382.0 209.048996 420546.0 237.043854 2479275.0 340.122223 21222.0 358.132629 287654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110085 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(2-ethylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1CC INCHI=InChI=1S/C17H19N5O2S/c1-3-11-7-5-6-8-12(11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=USRZGIQSGSHFNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110085 SCANS=7651 54.942551 2693.0 57.975288 5223.0 75.8479 3258.0 82.398239 3070.0 93.045776 15864.0 96.534157 3191.0 135.031387 129383.0 145.076782 5988.0 159.068405 5057.0 163.062637 867473.0 164.05365 3438.0 166.044617 13225.0 167.003586 2857.0 179.00322 38943.0 179.057831 63213.0 192.048965 272563.0 194.026855 860974.0 195.034668 632562.0 207.035278 36164.0 209.050308 176252.0 221.514389 3171.0 235.029495 170265.0 282.135803 104401.0 285.117157 3374.0 313.112885 19760.0 334.608734 3485.0 356.118958 1887744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110086 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(2-ethylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1CC INCHI=InChI=1S/C17H19N5O2S/c1-3-11-7-5-6-8-12(11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=USRZGIQSGSHFNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110086 SCANS=7652 73.944519 3532.0 77.235626 2576.0 85.119919 2666.0 92.368828 3313.0 94.026558 2990.0 161.037384 2491.0 182.167908 2908.0 187.059265 19261.0 216.04538 13014.0 218.022888 97866.0 227.053589 2883.0 231.031677 4871.0 259.025665 39132.0 380.114655 3946983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110087 PEPMASS=471.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino }propanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 INCHI=InChI=1S/C21H22N6O5S/c1-3-32-21(28)18(10-14-12-22-17-7-5-4-6-16(14)17)24-33(29,30)15-8-9-20(31-2)19(11-15)27-13-23-25-26-27/h4-9,11-13,18,22,24H,3,10H2,1-2H3 INCHIAUX=AWZCSMNWVIMYFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110087 SCANS=7653 53.03867 3268.0 67.147301 2866.0 68.04953 3539.0 69.533386 3696.0 78.775887 2995.0 81.033623 12875.0 92.049408 20039.0 110.059883 6544.0 111.031357 19439.0 117.069931 3704.0 118.064583 21625.0 120.04425 26913.0 122.059799 4550.0 124.075829 22730.0 128.193192 3342.0 130.064987 475755.0 131.072952 27567.0 132.080399 20847.0 134.047226 6356.0 136.026184 14706.0 136.194778 4533.0 140.070312 24381.0 142.064835 19590.0 143.072739 131975.0 144.044327 12146.0 144.080658 122812.0 145.075882 12985.0 146.059769 77542.0 147.055252 7817.0 149.070557 14064.0 151.085693 13553.0 155.059875 13288.0 156.06778 13292.0 157.075851 504316.0 158.08371 1310210.0 159.091415 70299.0 160.07605 5703.0 163.050171 45736.0 165.065598 32590.0 167.080673 5119.0 169.075974 4100.0 170.026657 18359.0 170.05957 68056.0 172.11171 39156.0 173.070328 6542.0 174.091171 278478.0 175.061142 23583.0 182.071136 29346.0 183.078217 7314.0 184.087036 30384.0 185.071335 22477.0 186.021637 52602.0 188.070648 19939.0 195.021454 13651.0 203.079773 5685.0 211.016861 63156.0 213.032852 15403.0 216.101624 896319.0 229.09639 5119.0 230.104263 4003.0 231.113022 64212.0 232.119598 14147.0 241.096329 22055.0 254.080795 16377.0 256.107849 30324.0 257.116699 22357.0 263.104401 3889.0 273.087799 6023.0 274.096558 4286.0 276.1138 24011.0 277.120331 3971.0 278.126648 32882.0 280.144318 5939.0 288.112396 15970.0 292.109314 4044.0 305.139496 27319.0 307.153503 48745.0 314.079956 5677.0 342.089996 13145.0 362.147491 18719.0 369.10083 499401.0 379.175262 35350.0 397.10675 116313.0 443.13739 128128.0 471.143585 586020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110088 PEPMASS=469.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino }propanoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 INCHI=InChI=1S/C21H22N6O5S/c1-3-32-21(28)18(10-14-12-22-17-7-5-4-6-16(14)17)24-33(29,30)15-8-9-20(31-2)19(11-15)27-13-23-25-26-27/h4-9,11-13,18,22,24H,3,10H2,1-2H3 INCHIAUX=AWZCSMNWVIMYFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110088 SCANS=7654 60.032299 3509.0 63.962292 21338.0 64.969803 22275.0 65.014069 24671.0 65.998093 45728.0 67.030518 3263.0 70.431511 3301.0 79.957092 249589.0 84.269371 2955.0 91.03022 7480.0 93.009537 12366.0 95.014061 14766.0 98.001106 5883.0 108.009552 6540.0 108.045418 3553.0 109.017273 5069.0 115.893372 3366.0 117.045891 12190.0 119.025101 49836.0 120.045799 13669.0 122.061607 5085.0 123.008797 73484.0 132.032944 278273.0 133.040115 3244.0 134.011841 29308.0 135.020081 470841.0 136.040909 4274.0 137.012451 4073.0 138.992401 3202.0 147.020248 167987.0 147.056427 616231.0 148.027832 187557.0 148.041107 4788.0 149.03598 20395.0 156.012756 26508.0 157.97142 4657.0 162.043533 55903.0 163.015213 111131.0 163.051331 236870.0 164.002945 12567.0 175.088379 5111.0 178.992096 5242.0 181.007568 7421.0 184.007416 100684.0 184.024704 6292.0 186.056213 3631.0 191.046448 6655.0 195.99472 79946.0 197.002747 14162.0 207.887909 18259.0 211.018784 1294040.0 226.029343 82791.0 226.976318 29824.0 239.024689 100834.0 239.050354 76499.0 249.993607 5719.0 261.090454 13466.0 265.017334 23814.0 266.968079 3361.0 280.040192 6570.0 293.022125 20438.0 294.033661 3615.0 296.034088 5687.0 310.049927 3718.0 339.062134 7616.0 340.077484 5680.0 352.063019 5265.0 367.085846 62052.0 413.091553 7258.0 423.088226 24058.0 426.101898 43124.0 441.123718 661157.0 459.113739 3289.0 469.130066 2350647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110089 PEPMASS=515.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino }propanoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 INCHI=InChI=1S/C21H22N6O5S/c1-3-32-21(28)18(10-14-12-22-17-7-5-4-6-16(14)17)24-33(29,30)15-8-9-20(31-2)19(11-15)27-13-23-25-26-27/h4-9,11-13,18,22,24H,3,10H2,1-2H3 INCHIAUX=AWZCSMNWVIMYFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110089 SCANS=7655 73.950577 3375.0 79.957024 3937.0 92.374069 3996.0 104.280617 2863.0 132.03299 3604.0 135.019791 10661.0 136.201279 3060.0 146.938065 2475.0 147.056396 15622.0 160.745544 2537.0 173.909271 2587.0 174.95607 71580.0 188.653687 2649.0 202.795685 2393.0 211.018341 46928.0 239.026077 3575.0 239.053131 3505.0 242.943466 52631.0 251.408722 2611.0 310.932129 25101.0 315.328979 2765.0 378.919464 37467.0 441.123383 37864.0 469.130219 218784.0 709.210876 2771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110090 PEPMASS=493.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino }propanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 INCHI=InChI=1S/C21H22N6O5S/c1-3-32-21(28)18(10-14-12-22-17-7-5-4-6-16(14)17)24-33(29,30)15-8-9-20(31-2)19(11-15)27-13-23-25-26-27/h4-9,11-13,18,22,24H,3,10H2,1-2H3 INCHIAUX=AWZCSMNWVIMYFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110090 SCANS=7656 71.414322 3053.0 75.729019 2988.0 77.248734 3321.0 91.50872 2968.0 104.273666 4050.0 124.03759 4025.0 130.066086 4268.0 136.192535 4197.0 147.115738 3206.0 149.673843 3404.0 171.052933 5966.0 235.01442 13066.0 250.025665 7141.0 278.480469 3758.0 334.044952 49570.0 387.472595 3101.0 391.080811 33600.0 437.08902 32170.0 465.119507 4526884.0 467.736481 4034.0 483.127136 14335.0 493.125427 1697622.0 506.146332 29136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110091 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Prostaglandin E2 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110091 SCANS=7657 59.013359 3697.0 66.740593 2424.0 95.04969 3863.0 104.980011 2222.0 109.065742 14584.0 113.097092 17641.0 135.081558 4951.0 136.209412 2837.0 137.097153 2283.0 155.431122 2300.0 161.097412 3468.0 163.113373 3335.0 174.105255 3635.0 175.11235 26228.0 187.112625 3413.0 189.128174 119744.0 191.144211 4452.0 203.14325 3547.0 207.102524 8755.0 217.160339 11235.0 233.118088 56919.0 235.133896 16246.0 260.451233 2401.0 269.188446 2911.0 271.206573 310822.0 289.21756 4453.0 315.196625 303721.0 323.18338 2774.0 325.952728 2594.0 333.207214 228901.0 351.21817 35151.0 599.092957 3275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110092 PEPMASS=335.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Prostaglandin E2 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110092 SCANS=7658 55.018299 15064.0 55.054668 19601.0 57.034222 2879.0 57.07045 24069.0 67.054619 77191.0 69.034027 3739.0 69.070251 35489.0 71.013184 67103.0 71.049492 5553.0 71.08596 23469.0 72.077721 2975.0 73.028748 6789.0 74.65416 2962.0 75.323067 2997.0 75.328484 2650.0 79.054573 28214.0 81.033813 3739.0 81.070213 81803.0 82.39193 3055.0 83.049187 20207.0 83.085487 16866.0 84.64193 2880.0 85.028397 3366.0 85.064903 17468.0 85.101547 5789.0 87.044182 27924.0 91.054497 42712.0 91.276062 2604.0 93.070061 61216.0 95.049263 29117.0 95.085617 49790.0 96.702606 2794.0 97.064888 21873.0 97.101089 12882.0 99.04393 3266.0 99.08049 25790.0 105.069778 51810.0 107.049057 16187.0 107.079086 2870.0 107.085648 37915.0 109.064888 15573.0 109.101532 28746.0 111.080429 14781.0 111.358757 3229.0 113.09626 5759.0 115.038788 19304.0 117.070259 35612.0 119.085716 56332.0 119.554131 3169.0 121.064636 18549.0 121.101227 51385.0 123.080002 23327.0 123.116753 23930.0 125.095917 11232.0 129.070053 28837.0 131.048874 5005.0 131.085663 60236.0 133.06459 20479.0 133.101196 49243.0 135.08046 23487.0 135.116882 35927.0 137.059509 5766.0 137.095779 15332.0 137.132568 12595.0 139.07547 3168.0 140.659729 2993.0 141.069839 12112.0 143.085556 24684.0 145.064728 16946.0 145.101379 73746.0 147.080276 36625.0 147.116898 36780.0 149.059311 6830.0 149.096207 39777.0 149.132278 17252.0 151.075638 5874.0 151.111481 16374.0 151.148346 5587.0 153.090805 6719.0 153.1259 3084.0 155.085724 30375.0 157.101303 38886.0 159.080078 20874.0 159.116608 37378.0 161.096207 29104.0 161.132797 31790.0 163.075455 11915.0 163.111633 19831.0 163.148087 28323.0 165.070496 3449.0 165.091125 5680.0 165.128372 3548.0 167.08493 4504.0 167.1064 22227.0 169.100998 43506.0 171.08049 11459.0 171.117188 35966.0 173.096237 52769.0 173.132629 36555.0 175.112213 20510.0 175.147903 15892.0 177.090668 12399.0 177.127899 4343.0 177.1642 11841.0 179.085373 3618.0 179.106781 5380.0 181.102005 5458.0 181.122147 19447.0 183.080215 5214.0 183.11705 33267.0 185.096008 26137.0 185.132645 26494.0 187.075272 3301.0 187.111786 30483.0 187.147919 36143.0 189.0914 28270.0 189.126678 22216.0 189.163925 19389.0 191.106644 25466.0 191.142593 15755.0 193.102554 10450.0 193.121399 5089.0 197.096024 18825.0 197.133713 23228.0 199.111618 14337.0 199.147736 12763.0 201.093109 27438.0 201.12738 56203.0 201.16362 13917.0 203.106445 18229.0 203.142761 29897.0 203.179214 33845.0 205.121735 6072.0 205.158829 13102.0 205.19429 5200.0 207.101089 18783.0 207.119675 5015.0 207.137283 6431.0 209.153381 3972.0 211.112808 20674.0 211.147797 4598.0 213.126724 5704.0 213.163055 4546.0 215.107407 30697.0 215.142822 53365.0 217.122192 7012.0 217.158188 19801.0 217.194992 5249.0 219.100983 15474.0 219.138275 20512.0 219.174271 5121.0 219.210342 5185.0 221.151657 8019.0 225.128082 5323.0 227.179199 62704.0 229.12236 15868.0 229.194916 73508.0 231.139084 3452.0 233.116608 6879.0 233.152908 29709.0 235.168579 4141.0 237.163177 7036.0 239.141968 4394.0 239.179535 31804.0 243.137451 6925.0 243.171768 4394.0 243.212418 4333.0 245.161057 3888.0 245.189941 121258.0 247.205536 90897.0 253.195679 47929.0 255.174728 42825.0 255.20694 4733.0 257.189667 48874.0 263.177612 12510.0 263.203186 59299.0 265.216034 168936.0 269.189087 4155.0 271.171051 4860.0 271.205292 128916.0 273.18457 110570.0 275.200165 28709.0 281.189758 169985.0 287.200226 4194.0 289.215485 75750.0 291.195129 88007.0 299.159485 5460.0 299.200348 530275.0 317.210846 552483.0 335.125183 41060.0 335.2211 469210.0 335.269897 5571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110093 PEPMASS=375.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Prostaglandin E2 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110093 SCANS=7659 82.351593 3303.0 86.186172 3447.0 89.847527 3185.0 117.339592 3380.0 119.715019 3101.0 129.98616 3107.0 145.867798 3021.0 151.835709 3010.0 209.942413 5616.0 230.128601 3566.0 270.242798 32652.0 321.174988 5270.0 354.193817 15574.0 354.697327 17844.0 357.203308 176683.0 375.213867 9478900.0 391.179932 5119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110094 PEPMASS=703.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Prostaglandin E2 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110094 SCANS=7660 53.105579 3716.0 54.860352 3078.0 55.123169 3065.0 59.013439 5638.0 67.054962 3562.0 80.963623 2964.0 82.708687 3463.0 88.779381 3186.0 90.004372 2930.0 102.694489 3469.0 104.289917 3784.0 106.736504 3237.0 107.050247 4089.0 109.06604 22967.0 113.097267 22921.0 118.654747 3213.0 121.066093 5376.0 131.324219 3251.0 135.081299 6561.0 137.098236 3650.0 139.345444 3587.0 159.081177 3819.0 163.112579 15191.0 173.097275 4742.0 174.104111 4370.0 175.113113 34615.0 189.128632 163651.0 191.144165 5781.0 204.115387 6682.0 206.130798 3944.0 207.103256 6607.0 217.160156 17897.0 221.11792 3364.0 221.24115 3162.0 233.118042 80706.0 235.134003 27676.0 254.259903 3510.0 271.206879 358249.0 289.215271 4038.0 297.188446 3353.0 315.196716 410924.0 333.207458 373640.0 351.217896 1201676.0 622.138855 3496.0 703.440918 5767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110095 PEPMASS=309.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=picrotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 INCHIAUX=RYEFFICCPKWYML-QCGISDTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110095 SCANS=7661 55.68692 2685.0 56.529671 2428.0 65.193367 2572.0 71.049896 20607.0 73.96608 2326.0 79.055061 2262.0 83.314873 2155.0 87.00856 2893.0 92.392159 3033.0 97.030037 2531.0 104.304382 2666.0 104.954117 3938.0 105.438431 2661.0 107.050293 9879.0 109.029556 134427.0 109.066193 22192.0 111.045242 126420.0 119.086792 3528.0 120.242859 2273.0 121.065933 11809.0 125.060921 18653.0 127.076172 10887.0 135.045425 4754.0 135.082138 20343.0 137.024567 314675.0 145.065689 25840.0 148.053375 4509.0 155.034805 5145.0 161.060837 13698.0 163.07663 24815.0 165.056122 3647.0 171.066666 27324.0 174.955917 5449.0 175.1129 13528.0 177.091232 3138.0 177.128387 26556.0 178.949234 5990.0 179.071777 19522.0 189.055801 21185.0 193.123581 110939.0 203.107834 10916.0 207.066422 44671.0 208.642975 10801.0 219.102982 9775.0 221.118149 10802.0 237.113297 119824.0 251.057617 19454.0 262.928131 2828.0 280.943542 3221.0 281.103271 54134.0 305.596405 2389.0 309.098206 823015.0 613.194031 2555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110096 PEPMASS=333.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=picrotin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 INCHIAUX=RYEFFICCPKWYML-QCGISDTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110096 SCANS=7662 53.037281 2733.0 190.123932 3541.0 221.62767 2893.0 333.094208 3937398.0 351.104706 197399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110097 PEPMASS=619.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=picrotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 INCHIAUX=RYEFFICCPKWYML-QCGISDTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110097 SCANS=7663 57.03397 3396.0 58.596729 3079.0 66.317497 3244.0 71.049873 28064.0 82.56237 3003.0 82.629272 3244.0 87.00869 3608.0 89.351624 3332.0 93.034531 5210.0 97.029839 3514.0 100.99894 3521.0 107.050438 13994.0 109.029549 150568.0 109.065781 25362.0 111.045258 173776.0 112.985947 4617.0 119.051117 4753.0 121.06601 13020.0 123.045387 3795.0 125.060677 25714.0 127.076714 6660.0 129.458771 3051.0 135.045029 7034.0 135.081573 27198.0 137.02446 391070.0 143.049698 3672.0 145.066208 30943.0 148.053665 3927.0 151.077393 4965.0 159.117966 4136.0 161.061172 19364.0 163.076355 35395.0 165.055893 4413.0 171.065979 28707.0 175.113022 17177.0 177.128311 35836.0 179.072159 15695.0 189.056 27507.0 193.123627 125968.0 193.142807 5920.0 203.108612 15309.0 207.066177 46944.0 219.103012 12683.0 221.118317 16518.0 237.113327 106163.0 237.313553 3421.0 247.097519 6923.0 251.056656 16658.0 281.104095 47375.0 309.098297 2958068.0 310.102325 3624.0 552.691956 3574.0 619.203796 350950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110098 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=picrotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 INCHIAUX=RYEFFICCPKWYML-QCGISDTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110098 SCANS=7664 53.238899 2210.0 54.159691 2525.0 55.01844 3859.0 57.60561 2534.0 59.04966 100453.0 64.815208 2318.0 68.388634 2888.0 69.033928 3365.0 73.949211 2323.0 79.054283 4481.0 81.070168 3434.0 82.399467 2572.0 83.012848 3215.0 83.049393 3559.0 85.028587 29064.0 91.054207 5607.0 97.064911 4936.0 103.054039 3284.0 105.069794 14370.0 107.04908 44236.0 107.085373 10302.0 109.064636 14092.0 111.043983 4212.0 117.070007 19767.0 119.085342 19176.0 121.064743 17400.0 121.101311 4203.0 123.043617 5460.0 123.080437 3330.0 125.059433 13473.0 127.038887 10594.0 127.074707 5113.0 129.070343 4638.0 129.861801 2257.0 131.085434 10324.0 133.064651 10512.0 133.101074 16105.0 135.043564 14897.0 135.080048 9452.0 137.095673 3664.0 139.038391 3552.0 139.075256 17080.0 143.086105 2673.0 145.06485 53206.0 145.101044 49050.0 147.080688 22535.0 147.11673 68466.0 149.096222 20554.0 151.038666 15403.0 153.017899 2708.0 153.054138 4266.0 155.070602 27721.0 157.101227 25046.0 159.08017 15310.0 159.117096 21343.0 161.059799 32570.0 161.096497 24376.0 163.0755 50905.0 163.111465 12748.0 165.054886 3289.0 165.090836 17425.0 167.070251 3410.0 169.04892 3205.0 171.044296 4333.0 173.059341 19652.0 173.095932 17867.0 175.074844 4442.0 175.111755 70012.0 177.090393 4952.0 177.127197 10819.0 179.069794 3193.0 183.079941 4419.0 185.095795 27705.0 187.075058 12422.0 187.111343 39278.0 189.054367 39644.0 189.09024 3926.0 191.06987 14503.0 191.106491 18165.0 193.086563 10610.0 193.122131 24759.0 201.090927 54687.0 203.106689 96112.0 205.08522 16204.0 205.121948 25877.0 207.065063 10586.0 209.080658 12609.0 211.075516 4145.0 213.090302 11104.0 217.048859 3048.0 219.101379 76123.0 221.079544 2953.0 221.116608 16087.0 223.095688 4356.0 229.085968 36228.0 231.100937 40476.0 233.081039 4176.0 237.110779 10149.0 247.096375 76266.0 249.112305 32588.0 251.091217 5587.0 253.068954 5058.0 257.080414 17618.0 265.106842 96607.0 269.100891 11083.0 275.092102 28243.0 278.87619 2774.0 283.118195 2981.0 284.699554 3384.0 287.922577 2667.0 293.101898 94451.0 311.074341 4926.0 311.111969 125030.0 311.151581 5398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110099 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=picrotin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 INCHIAUX=RYEFFICCPKWYML-QCGISDTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110099 SCANS=7665 55.01844 3781.0 59.049629 211179.0 61.379509 2821.0 66.839462 2744.0 69.033798 5360.0 71.013046 4852.0 81.070213 4593.0 82.307518 2641.0 83.049339 12975.0 85.028847 3007.0 89.023628 3329.0 91.054207 6244.0 93.070053 6416.0 95.049301 13981.0 97.064781 6959.0 99.00769 5938.0 105.069832 39394.0 107.049294 6125.0 107.085678 5780.0 108.402023 2701.0 109.064812 16260.0 111.04406 14252.0 112.052238 3281.0 113.059662 24982.0 115.05442 4955.0 117.069817 102848.0 119.049828 5109.0 119.08564 38718.0 121.064667 14997.0 121.100822 5587.0 123.043861 15823.0 123.080162 4721.0 125.059891 17930.0 127.075157 4346.0 128.061661 4410.0 129.069687 33417.0 131.085876 26654.0 133.064941 37676.0 133.101349 52194.0 135.043625 5280.0 135.080261 11834.0 137.022598 2946.0 137.059784 17103.0 139.03923 5402.0 139.075409 15484.0 141.070236 4400.0 142.077835 28718.0 143.085388 28205.0 144.093246 3956.0 145.064835 238463.0 145.100891 49264.0 146.072571 3148.0 147.043884 5208.0 147.080521 35486.0 147.116959 66769.0 149.05957 3096.0 149.096344 42625.0 151.038864 6210.0 153.054504 26174.0 155.069992 12997.0 155.085556 13244.0 157.08696 5404.0 157.101227 123244.0 159.080063 43362.0 159.116592 14097.0 160.087921 3546.0 161.059814 117619.0 161.0961 100889.0 163.039841 5575.0 163.07547 107737.0 163.089951 4795.0 163.111908 5372.0 167.085342 5946.0 170.07309 3856.0 171.04364 4782.0 171.080185 14986.0 173.059967 11915.0 173.096161 80947.0 175.075256 19982.0 175.111801 106789.0 175.128128 6356.0 177.091553 20194.0 179.034241 3439.0 179.069275 4485.0 183.080872 43686.0 185.095886 132405.0 187.075592 39346.0 187.111725 29041.0 188.08197 4276.0 189.054581 114053.0 189.09111 19953.0 191.069824 20008.0 191.106766 24866.0 193.086182 14816.0 201.090927 150712.0 203.070358 12492.0 203.106567 248415.0 205.086212 50247.0 207.064667 19249.0 209.081268 4246.0 211.075211 29389.0 212.041885 4002.0 213.090652 35547.0 215.070496 16123.0 217.050003 6553.0 219.101624 121676.0 221.117279 14504.0 229.085876 162446.0 231.065811 2815.0 231.072296 3120.0 231.10144 68873.0 233.081039 22686.0 235.059464 5723.0 237.111542 6116.0 239.070312 4695.0 247.096313 394536.0 249.078964 3447.0 249.11235 24599.0 257.08075 48830.0 265.106842 78066.0 265.397247 3367.0 275.09079 115729.0 293.101776 1838741.0 311.110107 10886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110100 PEPMASS=416.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-3-indol-3-yl-N-(2-methylphenyl)propanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OC(C)(C)C INCHI=InChI=1S/C23H27N3O3/c1-15-9-5-7-11-18(15)25-21(27)20(26-22(28)29-23(2,3)4)13-16-14-24-19-12-8-6-10-17(16)19/h5-12,14,20,24H,13H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=LVULSZKYKCWUMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110100 SCANS=7666 73.950447 4284.0 91.054558 8082.0 104.286629 4503.0 107.149208 3653.0 117.069901 3639.0 118.653961 4147.0 119.085541 903953.0 120.088867 532972.0 126.338821 3326.0 127.040573 3233.0 133.065292 6385.0 134.068268 7132.0 135.081055 6294.0 157.96962 4435.0 186.076324 27621.0 217.936508 3848.0 246.599762 3283.0 316.141602 7252774.0 342.120789 14613.0 357.166595 6604.0 360.132141 24497.0 416.193909 5329934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110101 PEPMASS=394.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-3-indol-3-yl-N-(2-methylphenyl)propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OC(C)(C)C INCHI=InChI=1S/C23H27N3O3/c1-15-9-5-7-11-18(15)25-21(27)20(26-22(28)29-23(2,3)4)13-16-14-24-19-12-8-6-10-17(16)19/h5-12,14,20,24H,13H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=LVULSZKYKCWUMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110101 SCANS=7667 56.865822 2908.0 65.050087 3224.0 65.738281 3033.0 108.080772 206887.0 118.06546 23502.0 118.661453 3675.0 120.678322 3110.0 130.065155 875687.0 132.080719 399952.0 137.443436 2939.0 139.733047 3206.0 142.065247 6811.0 144.080566 18146.0 146.060135 28639.0 148.075211 4149.0 159.09166 2484153.0 160.076141 29551.0 163.086792 12479.0 169.075317 4779.0 170.059952 175617.0 187.086929 44726.0 231.075928 75473.0 249.138336 78990.0 270.259674 3177.0 277.13324 833538.0 287.136658 6317.0 294.159698 3256969.0 322.121094 25468.0 338.149292 371526.0 344.494293 3046.0 348.079712 11232.0 350.093811 21010.0 366.09024 4020.0 394.084564 130549.0 394.208527 12928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110102 PEPMASS=392.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-3-indol-3-yl-N-(2-methylphenyl)propanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OC(C)(C)C INCHI=InChI=1S/C23H27N3O3/c1-15-9-5-7-11-18(15)25-21(27)20(26-22(28)29-23(2,3)4)13-16-14-24-19-12-8-6-10-17(16)19/h5-12,14,20,24H,13H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=LVULSZKYKCWUMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110102 SCANS=7668 53.16819 2664.0 65.381279 2256.0 66.758553 2718.0 72.00885 39463.0 104.311081 3795.0 106.065651 16074.0 132.045273 3731.0 134.060318 2857.0 142.066147 48465.0 146.060608 3101.0 161.071777 85970.0 168.045319 14680.0 171.453415 2497.0 185.070999 3048.0 188.058914 105971.0 189.066818 211081.0 201.066254 3612.0 209.260223 9763.0 247.124832 5153.0 275.118896 91752.0 275.149902 5067.0 286.348633 2956.0 318.124603 927925.0 354.793854 2795.0 378.327393 3159.0 391.986816 6046.0 392.198029 145419.0 392.975159 9666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110103 PEPMASS=438.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-3-indol-3-yl-N-(2-methylphenyl)propanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OC(C)(C)C INCHI=InChI=1S/C23H27N3O3/c1-15-9-5-7-11-18(15)25-21(27)20(26-22(28)29-23(2,3)4)13-16-14-24-19-12-8-6-10-17(16)19/h5-12,14,20,24H,13H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=LVULSZKYKCWUMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110103 SCANS=7669 60.553101 2681.0 72.008873 2831.0 90.81443 2284.0 104.313087 3154.0 104.929626 2278.0 136.235397 2750.0 139.177612 2380.0 142.065765 9181.0 161.072174 2997.0 167.242096 2626.0 188.059357 24948.0 189.066879 26521.0 275.119232 16706.0 318.124542 213859.0 342.827026 3052.0 392.198425 66529.0 437.97818 3622.0 464.878357 2950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110104 PEPMASS=237.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-8-morpholin-4-ylhydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(N3CCOCC3)[nH]c2[nH]1 INCHI=InChI=1S/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16) INCHIAUX=NYDOHXMVJHDKNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110104 SCANS=7670 86.060097 15365.0 97.050697 47125.0 113.071327 23255.0 119.10157 9295.0 125.046173 100131.0 150.077667 16394.0 151.061676 88516.0 152.056778 16908.0 159.863571 10588.0 165.051987 19055.0 167.092697 270675.0 169.071899 11802.0 169.10878 48490.0 174.040939 14817.0 176.056396 237271.0 179.021652 15887.0 179.068283 69668.0 191.06752 70269.0 192.089432 178187.0 193.08316 601032.0 194.066772 101350.0 194.102768 208921.0 195.087677 299523.0 209.115067 54832.0 209.987564 12705.0 213.098709 74342.0 213.19252 12886.0 213.922119 63922.0 219.099213 80770.0 220.082672 1293447.0 235.094025 18695.0 236.168686 22411.0 237.109238 60099240.0 238.054977 26339.0 238.092834 478615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110105 PEPMASS=235.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-8-morpholin-4-ylhydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(N3CCOCC3)[nH]c2[nH]1 INCHI=InChI=1S/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16) INCHIAUX=NYDOHXMVJHDKNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110105 SCANS=7671 65.829491 2598.0 66.009377 10960.0 103.920319 3283.0 112.280357 2832.0 115.770042 2711.0 122.390106 2984.0 130.056549 2775.0 138.067108 6548.0 146.047394 3552.0 147.054657 4321.0 160.06308 5503.0 162.078506 11256.0 163.062561 12816.0 164.044632 4081.0 165.029434 6523.0 166.035828 19492.0 181.07373 3768.0 183.088547 3288.0 188.057571 47828.0 190.06073 18776.0 191.069244 19113.0 192.089294 176677.0 193.07309 166502.0 200.057693 15200.0 205.084351 93308.0 209.108612 3862.0 209.127518 6047.0 211.083786 187219.0 211.10672 6301.0 217.083206 27935.0 218.068436 1114784.0 220.650391 3136.0 224.439865 2939.0 234.846252 4980.0 235.095062 5558302.0 236.077957 4000.0 237.061615 3822.0 246.603531 2932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110106 PEPMASS=259.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-8-morpholin-4-ylhydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(N3CCOCC3)[nH]c2[nH]1 INCHI=InChI=1S/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16) INCHIAUX=NYDOHXMVJHDKNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110106 SCANS=7672 52.450951 1880.0 53.658329 1886.0 65.960548 2185.0 66.970154 2307.0 76.279671 2100.0 82.394897 3072.0 91.10643 2132.0 111.751602 2103.0 114.021309 2551.0 130.809143 2519.0 135.321426 2759.0 197.890396 2846.0 207.875748 3088.0 225.88678 2616.0 235.871719 4533.0 245.391815 3452.0 253.88353 2560.0 259.091248 812089.0 265.412048 2684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110107 PEPMASS=281.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-8-morpholin-4-ylhydropurin-6-one CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(N3CCOCC3)[nH]c2[nH]1 INCHI=InChI=1S/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16) INCHIAUX=NYDOHXMVJHDKNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110107 SCANS=7673 51.900162 1939.0 65.717949 2045.0 66.119598 2030.0 66.751411 3086.0 72.361397 2207.0 73.963966 2477.0 92.389 2510.0 95.955994 1963.0 104.300568 2137.0 110.317513 1990.0 118.595947 2340.0 155.110764 2128.0 189.463669 2028.0 235.094818 43860.0 250.621399 2237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110108 PEPMASS=436.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C20H22BrNO5/c1-4-27-20(25)16-10(2)22-13-6-5-7-14(23)18(13)17(16)11-8-12(21)19(24)15(9-11)26-3/h8-9,17,22,24H,4-7H2,1-3H3 INCHIAUX=VPQRNZFGZFCEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110108 SCANS=7674 50.666981 3505.0 62.29108 3191.0 66.452667 3369.0 69.873993 3405.0 70.511391 3872.0 109.776367 3350.0 136.215302 4602.0 160.076035 8702.0 161.082382 27964.0 188.070526 81553.0 190.086563 5661.0 205.740768 3941.0 206.081146 3422438.0 208.303528 6880.0 208.322784 7278.0 234.112274 10253124.0 295.083282 4674.0 296.090515 5548.0 310.110077 5874.0 358.005371 5927.0 375.011597 15551.0 390.032654 148903.0 392.551147 4039.0 436.07486 158607.0 458.053925 4501.0 461.514313 3750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110109 PEPMASS=434.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C20H22BrNO5/c1-4-27-20(25)16-10(2)22-13-6-5-7-14(23)18(13)17(16)11-8-12(21)19(24)15(9-11)26-3/h8-9,17,22,24H,4-7H2,1-3H3 INCHIAUX=VPQRNZFGZFCEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110109 SCANS=7675 58.815048 2769.0 61.372231 2546.0 69.68454 2552.0 71.426903 2238.0 73.577293 2600.0 78.918739 544956.0 79.768013 3405.0 82.410606 3829.0 87.036507 2686.0 146.962112 3677.0 148.039948 3677.0 158.061172 3642.0 160.077011 11605.0 174.95787 3129.0 185.93219 655000.0 200.955688 214666.0 203.059509 27036.0 229.913269 3274.0 232.097763 239591.0 235.049362 16330.0 293.068634 4893.0 297.900818 14549.0 342.379944 3133.0 357.974884 3326.0 365.888672 6643.0 385.45224 2923.0 388.017273 12435.0 434.060791 1848938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110110 PEPMASS=458.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C20H22BrNO5/c1-4-27-20(25)16-10(2)22-13-6-5-7-14(23)18(13)17(16)11-8-12(21)19(24)15(9-11)26-3/h8-9,17,22,24H,4-7H2,1-3H3 INCHIAUX=VPQRNZFGZFCEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110110 SCANS=7676 66.743492 3224.0 68.437134 2867.0 73.954109 3420.0 82.400299 3355.0 104.287407 3775.0 106.05648 4081.0 117.770828 3355.0 136.214035 4000.0 145.537201 3457.0 157.976608 4616.0 234.111954 20131.0 416.035461 12967.0 437.537598 30795.0 438.037842 4462.0 455.528992 6652.0 458.057098 7472363.0 467.061279 3340.0 476.066833 56094.0 499.083008 196637.0 500.08255 4887.0 518.11792 3547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110111 PEPMASS=480.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C20H22BrNO5/c1-4-27-20(25)16-10(2)22-13-6-5-7-14(23)18(13)17(16)11-8-12(21)19(24)15(9-11)26-3/h8-9,17,22,24H,4-7H2,1-3H3 INCHIAUX=VPQRNZFGZFCEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110111 SCANS=7677 57.782242 2236.0 68.811577 2884.0 72.421013 2429.0 78.918541 16650.0 80.60585 2450.0 82.410454 2451.0 86.335693 2678.0 88.597122 2710.0 92.390984 2545.0 113.635033 2661.0 183.818726 2632.0 185.421371 2891.0 185.9319 27045.0 208.262482 3217.0 208.282379 11448.0 232.098236 10366.0 240.529755 2378.0 259.732727 2470.0 303.255463 2823.0 434.060486 131927.0 482.326385 2906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110112 PEPMASS=333.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-ethoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl) )amino]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=NN=C(O)CNc1nnc(O)nc1O INCHI=InChI=1S/C14H16N6O4/c1-2-24-10-6-4-3-5-9(10)7-16-18-11(21)8-15-12-13(22)17-14(23)20-19-12/h3-7H,2,8H2,1H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7+ INCHIAUX=YXBXIPWDPVPYCY-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110112 SCANS=7678 55.029579 39074.0 56.013302 7539.0 59.060822 702069.0 63.453232 8334.0 65.038918 18796.0 69.008728 16426.0 69.992737 8326.0 70.040367 44508.0 71.060783 122310.0 72.055779 8003.0 73.950844 7651.0 79.054413 8111.0 85.158493 7623.0 86.374771 8568.0 91.054024 13782.0 92.377373 8596.0 93.033813 62074.0 93.069946 41409.0 95.04937 11235.0 100.568047 8027.0 105.06974 121645.0 107.049042 342876.0 111.030037 66793.0 111.044022 19831.0 112.014168 9470.0 113.045662 9849.0 116.873131 7062.0 120.044319 2138878.0 121.054451 11727.0 121.06469 88320.0 122.05983 205327.0 123.08007 9551.0 129.040726 11349.0 130.024567 65942.0 131.048874 161993.0 132.043915 9505.0 133.053345 17317.0 133.064499 277837.0 135.080261 380930.0 135.091446 16667.0 136.062454 15906.0 137.070786 367780.0 139.024979 1427745.0 141.040573 3430019.0 148.0755 510515.0 148.088974 16225.0 150.091248 3047792.0 157.972092 8042.0 165.102142 11619846.0 166.883469 8123.0 167.019745 420624.0 169.035583 161528.0 170.205719 7991.0 175.08699 8162.0 177.065887 50073.0 177.102112 391082.0 183.062286 85706.0 184.046463 252255.0 186.062973 12030.0 205.096939 279024.0 212.064011 8968.0 218.368591 8481.0 227.088318 423143.0 276.108307 85548.0 301.091949 31270.0 305.0979 30380.0 331.556152 10044.0 333.129913 18371986.0 334.717743 9600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110113 PEPMASS=331.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-ethoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl) )amino]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=NN=C(O)CNc1nnc(O)nc1O INCHI=InChI=1S/C14H16N6O4/c1-2-24-10-6-4-3-5-9(10)7-16-18-11(21)8-15-12-13(22)17-14(23)20-19-12/h3-7H,2,8H2,1H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7+ INCHIAUX=YXBXIPWDPVPYCY-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110113 SCANS=7679 62.367001 9087.0 67.556717 9292.0 68.025063 22462.0 69.009132 392746.0 71.024963 16785.0 72.008957 16224.0 79.017662 50566.0 80.01992 14895.0 80.025284 415297.0 80.030411 19166.0 81.009193 124398.0 81.079742 10888.0 82.017197 24711.0 82.404213 10925.0 83.012718 11660.0 83.024986 39129.0 84.020241 235042.0 85.004288 50006.0 90.975227 8881.0 92.382736 17507.0 96.020416 706764.0 97.004501 223573.0 97.028091 157060.0 98.036087 6965036.0 100.015701 24427.0 104.290604 13863.0 106.042419 81604.0 107.05043 67070.0 109.99968 21804.0 111.020348 74375.0 111.031807 17680.0 112.015373 184675.0 113.047279 20162.0 117.046043 2778292.0 118.030029 218089.0 120.045258 75414.0 122.145897 9616.0 123.007713 14295.0 123.03167 15985.0 124.015404 1967703.0 125.023529 77383.0 126.018578 62079.0 126.030563 37572.0 127.015121 124531.0 127.026527 152998.0 137.011017 16724.0 138.032288 37880.0 139.026352 1880708.0 140.012253 13328.0 140.034286 488069.0 140.046051 29039.0 141.041992 588858.0 154.02623 114722.0 155.0215 102284.0 159.056717 12596.0 162.057098 11481.0 163.087509 47017.0 166.013702 40499.0 166.037704 84981.0 167.021286 6349936.0 169.073608 43499.0 172.052353 12918.0 174.043533 13127.0 182.018539 13347.0 182.03215 616533.0 183.03952 76406.0 184.047806 646815.0 190.061584 13502.0 190.089539 9961.0 195.052765 308229.0 199.062683 291372.0 212.078949 333671.0 213.062454 81336.0 218.093384 38926.0 242.068817 110697.0 245.10498 233001.0 260.078491 11208.0 274.07074 38217.0 285.0755 54661.0 288.110565 2406845.0 303.084015 21210.0 329.540283 22781.0 331.116577 30734446.0 332.665863 11384.0 332.703217 18869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110114 PEPMASS=355.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-ethoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl) )amino]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=NN=C(O)CNc1nnc(O)nc1O INCHI=InChI=1S/C14H16N6O4/c1-2-24-10-6-4-3-5-9(10)7-16-18-11(21)8-15-12-13(22)17-14(23)20-19-12/h3-7H,2,8H2,1H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7+ INCHIAUX=YXBXIPWDPVPYCY-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110114 SCANS=7680 59.177502 2116.0 92.37413 2364.0 104.286652 2673.0 105.596733 2397.0 116.234444 2238.0 120.485298 2293.0 134.240875 2635.0 135.394028 2515.0 170.339645 2314.0 220.640427 2543.0 308.898407 13619.0 331.915527 4875.0 355.111755 1069345.0 373.855591 2562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110115 PEPMASS=663.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-ethoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl) )amino]acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=NN=C(O)CNc1nnc(O)nc1O INCHI=InChI=1S/C14H16N6O4/c1-2-24-10-6-4-3-5-9(10)7-16-18-11(21)8-15-12-13(22)17-14(23)20-19-12/h3-7H,2,8H2,1H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7+ INCHIAUX=YXBXIPWDPVPYCY-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110115 SCANS=7681 69.238663 2613.0 73.96534 3671.0 75.409279 3186.0 98.036034 18641.0 117.045914 5068.0 124.015221 2936.0 136.228027 3431.0 167.021362 11604.0 225.528763 3210.0 331.116638 170213.0 363.290741 2840.0 380.692474 2947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110116 PEPMASS=421.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3,4-dibutoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OCCCC INCHI=InChI=1S/C23H26Cl2O3/c1-3-5-13-27-22-12-9-18(15-23(22)28-14-6-4-2)21(26)11-8-17-7-10-19(24)16-20(17)25/h7-12,15-16H,3-6,13-14H2,1-2H3/b11-8+ INCHIAUX=NAMBJCHNETWBCH-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110116 SCANS=7682 61.67775 2880.0 80.948227 3591.0 90.976913 9921.0 104.278976 3288.0 118.643143 2663.0 146.981949 10387.0 170.976334 63515.0 198.971222 423286.0 216.922607 6351.0 226.616943 2474.0 226.950943 4099.0 233.698166 2248.0 277.646423 2896.0 290.995697 3087.0 309.008698 5665.0 319.056976 3173.0 320.061676 4932.0 321.14502 5811.0 365.069916 32275.0 421.132812 413644.0 421.232574 146276.0 421.328735 61177.0 423.86145 3178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110117 PEPMASS=421.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3,4-dibutoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OCCCC INCHI=InChI=1S/C23H26Cl2O3/c1-3-5-13-27-22-12-9-18(15-23(22)28-14-6-4-2)21(26)11-8-17-7-10-19(24)16-20(17)25/h7-12,15-16H,3-6,13-14H2,1-2H3/b11-8+ INCHIAUX=NAMBJCHNETWBCH-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110117 SCANS=7683 51.92284 2532.0 62.87508 2782.0 66.747993 2537.0 70.923698 2448.0 73.955727 2852.0 80.948021 3165.0 82.402184 2726.0 86.67926 2884.0 90.976532 3118.0 92.359894 2515.0 136.007217 3946.0 144.63118 2785.0 170.959793 5240.0 170.976105 133877.0 192.137619 2483.0 198.970993 850934.0 216.923264 5474.0 226.950424 4734.0 263.002502 3514.0 290.996338 6256.0 309.008331 5454.0 365.069824 75278.0 421.132477 870110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110118 PEPMASS=443.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3,4-dibutoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OCCCC INCHI=InChI=1S/C23H26Cl2O3/c1-3-5-13-27-22-12-9-18(15-23(22)28-14-6-4-2)21(26)11-8-17-7-10-19(24)16-20(17)25/h7-12,15-16H,3-6,13-14H2,1-2H3/b11-8+ INCHIAUX=NAMBJCHNETWBCH-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110118 SCANS=7684 82.389343 3164.0 90.976608 5180.0 92.362587 2583.0 92.376587 2696.0 118.644974 2909.0 123.19516 2498.0 251.458023 2896.0 373.171356 2611.0 443.114227 364006.0 443.341187 38631.0 461.124329 16140.0 469.286621 3460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110119 PEPMASS=420.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3,4-dibutoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OCCCC INCHI=InChI=1S/C23H26Cl2O3/c1-3-5-13-27-22-12-9-18(15-23(22)28-14-6-4-2)21(26)11-8-17-7-10-19(24)16-20(17)25/h7-12,15-16H,3-6,13-14H2,1-2H3/b11-8+ INCHIAUX=NAMBJCHNETWBCH-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110119 SCANS=7685 68.530357 2402.0 73.958069 3121.0 80.621452 2386.0 95.600281 2365.0 104.289421 3576.0 107.317497 2271.0 157.984924 2483.0 162.031052 16011.0 215.12851 2614.0 245.036057 14681.0 255.020432 4204.0 261.994324 5109.0 264.204834 2631.0 272.023254 3485.0 273.030884 419099.0 280.005981 5523.0 289.989166 17303.0 306.992157 4919.0 307.999695 201865.0 321.005524 4877.0 329.093323 127401.0 335.395996 2832.0 364.020538 3328.0 364.062073 194435.0 385.157013 35538.0 420.124664 351966.0 421.135803 3929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110120 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,3-Dihydroxybenzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(O)c1O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110120 SCANS=7686 59.401539 107494.0 60.531849 113043.0 66.738251 125356.0 73.237877 96605.0 77.724762 117055.0 81.034576 209624.0 100.569977 102863.0 103.293457 128839.0 103.802254 110082.0 104.27713 132330.0 108.021507 779920.0 109.029556 61494012.0 149.09465 106322.0 153.019394 51110584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110121 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,3-Dihydroxybenzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(O)c1O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110121 SCANS=7687 50.612759 66730.0 53.795368 58595.0 77.021141 70924.0 81.03434 77092.0 85.22023 62417.0 100.182693 64582.0 101.698486 71156.0 104.277771 71986.0 108.02169 448006.0 109.029579 34151724.0 136.198669 76707.0 153.019547 32662678.0 166.034012 68073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110122 PEPMASS=334.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CIULIPSVONXXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110122 SCANS=7688 82.407249 4073.0 92.389992 3481.0 97.239449 3600.0 104.296654 3940.0 109.04483 5445.0 124.055649 75859.0 137.045807 5694.0 149.044937 6715.0 150.053772 14883.0 151.061676 32054.0 163.061478 12835.0 168.021866 6517.0 181.017532 513746.0 182.024826 12441.0 183.032608 4621.0 195.033279 2387403.0 209.342026 12690.0 210.058578 3889.0 213.044312 22776.0 223.028046 9732527.0 236.059311 16354.0 316.065796 51282.0 334.075958 843077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110123 PEPMASS=332.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CIULIPSVONXXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110123 SCANS=7689 57.9753 13623.0 63.60247 2687.0 66.761017 3402.0 69.9991 3395.0 79.029877 25756.0 106.040916 6903.0 118.029694 19266.0 119.75943 3696.0 130.432831 2808.0 134.00679 6177.0 134.02359 6578.0 137.047836 3847.0 138.013123 3938.0 149.046967 1090806.0 152.028778 32047.0 154.013214 91509.0 161.989105 3125.0 162.002289 19929.0 164.034012 5451.0 164.058365 24910.0 165.041901 175317.0 174.639771 2885.0 177.996429 6012.0 179.003555 25778.0 180.011337 1840336.0 181.019135 982581.0 182.00827 348879.0 182.027115 3906.0 193.019241 82178.0 195.034698 311209.0 221.014023 411410.0 238.074142 14655.0 252.08963 4895.0 258.079681 386433.0 269.050598 12744.0 270.047699 3187.0 284.061798 3706.0 289.055969 22501.0 312.056213 945755.0 317.85141 3081.0 332.062561 1723189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110124 PEPMASS=356.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CIULIPSVONXXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110124 SCANS=7690 54.539478 2723.0 54.847481 2895.0 108.051643 3108.0 157.998886 3540.0 173.042999 21741.0 185.416763 3579.0 204.007309 157991.0 206.003937 4866.0 217.015778 5984.0 245.009796 40377.0 262.338654 3164.0 274.806824 2828.0 355.544098 3955.0 356.058014 7437601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110125 PEPMASS=665.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CIULIPSVONXXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110125 SCANS=7691 69.044189 2882.0 100.508087 2513.0 149.048004 8696.0 180.011719 17545.0 181.019547 5029.0 230.483459 2891.0 312.05661 5802.0 327.006927 2940.0 332.062317 67156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110126 PEPMASS=317.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cccc(C=NN=C(O)Cc2nnc(O)nc2O)c1 INCHI=InChI=1S/C12H10N6O5/c19-10(5-9-11(20)14-12(21)17-15-9)16-13-6-7-2-1-3-8(4-7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=UFMFZZQOMAGWJE-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110126 SCANS=7692 55.742748 2445.0 56.452141 2152.0 57.51067 2346.0 58.96846 2323.0 65.998322 2490.0 83.024773 13060.0 92.390053 2422.0 108.020126 3969.0 112.98542 184852.0 125.023071 5659.0 126.030602 138019.0 136.233643 2427.0 152.009796 186630.0 157.992661 2963.0 161.35643 2508.0 164.045654 4564.0 168.028061 4426.0 180.90004 2778.0 180.973038 31853.0 248.896942 2131.0 248.959488 17678.0 295.486298 2418.0 317.063843 363026.0 517.998535 2599.0 561.946838 2338.0 611.146484 2272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110127 PEPMASS=319.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cccc(C=NN=C(O)Cc2nnc(O)nc2O)c1 INCHI=InChI=1S/C12H10N6O5/c19-10(5-9-11(20)14-12(21)17-15-9)16-13-6-7-2-1-3-8(4-7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=UFMFZZQOMAGWJE-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110127 SCANS=7693 55.029541 40919.0 65.03904 5326.0 67.496941 2816.0 74.443031 2702.0 78.034187 16546.0 82.399727 2633.0 83.02417 25386.0 92.38205 2868.0 101.034248 3195.0 108.845879 2553.0 118.65831 2737.0 119.036819 2892.0 126.029793 237020.0 133.039627 3893.0 144.040314 152452.0 149.034653 50144.0 152.058029 13181.0 154.024612 387914.0 166.061066 1036810.0 167.056732 4506.0 173.540131 2478.0 202.827591 2239.0 272.854858 11550.0 319.07785 124409.0 319.113739 6495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110128 PEPMASS=341.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cccc(C=NN=C(O)Cc2nnc(O)nc2O)c1 INCHI=InChI=1S/C12H10N6O5/c19-10(5-9-11(20)14-12(21)17-15-9)16-13-6-7-2-1-3-8(4-7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=UFMFZZQOMAGWJE-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110128 SCANS=7694 57.253071 2171.0 61.740688 2417.0 66.742912 2309.0 79.739487 2250.0 90.239922 2204.0 142.453705 2685.0 166.060806 3960.0 222.51622 2261.0 291.482483 2348.0 341.059814 592365.0 341.157684 13994.0 359.078705 2346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110129 PEPMASS=635.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cccc(C=NN=C(O)Cc2nnc(O)nc2O)c1 INCHI=InChI=1S/C12H10N6O5/c19-10(5-9-11(20)14-12(21)17-15-9)16-13-6-7-2-1-3-8(4-7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=UFMFZZQOMAGWJE-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110129 SCANS=7695 55.606628 3101.0 70.605698 2873.0 73.634941 2826.0 73.79837 3201.0 73.962898 3403.0 75.448807 2485.0 83.025017 5578.0 86.775398 2815.0 87.342407 3210.0 92.392662 2891.0 108.365341 3080.0 125.022873 5074.0 126.030907 122484.0 136.040466 4347.0 152.010086 103129.0 158.782913 3199.0 164.047211 3614.0 168.028824 6279.0 274.057739 12023.0 317.063995 705951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110130 PEPMASS=502.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-(4-phenylpiper azinyl)ethan-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H28ClN3O3/c1-20-25(19-28(34)32-16-14-31(15-17-32)23-6-4-3-5-7-23)26-18-24(36-2)12-13-27(26)33(20)29(35)21-8-10-22(30)11-9-21/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=WJNREDWXBBXGBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110130 SCANS=7696 50.015518 3488.0 51.02335 18641.0 56.134251 3468.0 64.587692 3040.0 70.163223 3223.0 75.023109 5992.0 79.017921 3311.0 86.999588 34889.0 104.297653 4353.0 110.999062 5142.0 120.080513 58181.0 129.01001 7229.0 131.612305 4575.0 138.994446 3993402.0 140.992233 6065.0 160.099075 7644.0 161.107239 49661.0 162.090897 6985.0 163.122772 748166.0 174.090912 57658.0 186.701935 4026.0 189.101562 15839.0 202.085709 5160.0 299.093536 64501.0 300.078186 19193.0 301.109131 7711.0 312.077759 1063778.0 340.072418 42309.0 342.087433 8252.0 346.190735 14830.0 362.186157 6956.0 383.115387 6785.0 409.127808 14933.0 459.144379 20663.0 502.188507 4358527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110131 PEPMASS=524.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-(4-phenylpiper azinyl)ethan-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H28ClN3O3/c1-20-25(19-28(34)32-16-14-31(15-17-32)23-6-4-3-5-7-23)26-18-24(36-2)12-13-27(26)33(20)29(35)21-8-10-22(30)11-9-21/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=WJNREDWXBBXGBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110131 SCANS=7697 64.930878 3337.0 92.388283 3632.0 503.834381 3580.0 524.170654 4336548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110132 PEPMASS=420.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-{6-[(4-nitrophenyl)methylthio]purin-9-yl}oxolane-3,4-diol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2 INCHIAUX=DYCJFJRCWPVDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110132 SCANS=7698 55.018341 42365.0 57.034012 84209.0 59.049519 6646.0 61.02869 15444.0 69.033867 36388.0 71.012871 20675.0 73.028816 48484.0 74.767387 3458.0 78.046722 35910.0 85.028618 67426.0 85.502777 3000.0 87.043961 15691.0 92.372993 3631.0 97.02858 24482.0 103.038551 17269.0 104.28273 4412.0 106.041252 106100.0 114.57814 3306.0 115.039047 57665.0 133.049393 89200.0 136.039337 233803.0 136.202988 4040.0 152.014999 183689.0 164.013611 3479.0 168.009689 14944.0 178.634888 3002.0 208.074356 51676.0 209.082718 39187.0 237.063965 5152.0 240.063614 18473.0 241.054016 139200.0 242.061813 509119.0 247.082275 4038.0 254.067047 68171.0 255.074203 15976.0 271.052216 73714.0 274.052246 32803.0 288.054657 4059186.0 289.322266 3807.0 398.945099 3350.0 420.096771 2001296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110133 PEPMASS=464.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-{6-[(4-nitrophenyl)methylthio]purin-9-yl}oxolane-3,4-diol CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2 INCHIAUX=DYCJFJRCWPVDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110133 SCANS=7699 57.795158 2697.0 82.407051 4273.0 86.454391 3075.0 92.386276 3126.0 104.295341 3820.0 144.125275 2926.0 150.000412 295705.0 150.954346 2608.0 165.347702 2862.0 227.058731 12113.0 228.631088 2737.0 240.047974 5915.0 252.053818 13225.0 253.060593 256846.0 277.558594 3025.0 286.040619 2786662.0 418.07962 24846.0 464.087982 145796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110134 PEPMASS=454.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-{6-[(4-nitrophenyl)methylthio]purin-9-yl}oxolane-3,4-diol CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2 INCHIAUX=DYCJFJRCWPVDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110134 SCANS=7700 60.107361 2306.0 60.544621 2939.0 70.51297 2431.0 74.262894 2575.0 104.299393 3476.0 118.214813 2505.0 135.894104 3844.0 150.000229 67337.0 180.989517 2712.0 207.834518 12205.0 207.856888 5159.0 253.060242 56367.0 286.040436 717099.0 335.41333 2650.0 380.892761 2477.0 454.059326 285411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110135 PEPMASS=364.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C16H11ClFN3O2S/c17-11-7-9(5-6-12(11)18)19-14(22)8-24-16-20-13-4-2-1-3-10(13)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=FTIJKKKEDOWKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110135 SCANS=7701 50.069431 2868.0 66.016808 3193.0 66.735313 3206.0 73.945831 4596.0 82.042259 2558.0 94.690392 2701.0 132.044296 852418.0 145.039688 3508.0 150.054825 148755.0 151.042603 27872.0 158.016373 21545.0 191.027115 570563.0 219.021988 4191507.0 234.074188 3388.0 266.940094 3189.0 311.39447 3240.0 346.017578 3651.0 359.01236 3845.0 364.030914 640994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110136 PEPMASS=362.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C16H11ClFN3O2S/c17-11-7-9(5-6-12(11)18)19-14(22)8-24-16-20-13-4-2-1-3-10(13)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=FTIJKKKEDOWKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110136 SCANS=7702 57.975208 5635.0 80.719063 2572.0 136.216171 2635.0 144.001938 4577.0 145.04068 16336.0 161.035812 12958.0 167.372574 2865.0 168.997086 43307.0 177.012787 125525.0 181.143616 2831.0 189.013382 22864.0 191.028366 80162.0 217.007889 95537.0 288.034882 1914431.0 362.017426 404233.0 362.575287 2924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110137 PEPMASS=386.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C16H11ClFN3O2S/c17-11-7-9(5-6-12(11)18)19-14(22)8-24-16-20-13-4-2-1-3-10(13)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=FTIJKKKEDOWKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110137 SCANS=7703 51.444729 2482.0 51.666309 2635.0 60.530941 2472.0 66.735764 2976.0 69.478088 2237.0 92.370247 2285.0 103.401779 2668.0 104.271477 2738.0 107.077599 2496.0 108.41674 2274.0 110.173103 2600.0 112.334396 2408.0 118.638039 2877.0 122.181221 2573.0 132.202301 2758.0 166.373642 2447.0 222.142151 2508.0 241.004349 12362.0 338.81897 2485.0 385.503387 13477.0 386.012939 1389386.0 386.496765 2968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110138 PEPMASS=207.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fraxetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1O INCHI=InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 INCHIAUX=HAVWRBANWNTOJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110138 SCANS=7704 57.03804 3138.0 66.740623 3016.0 68.871201 3232.0 69.034363 23659.0 71.942734 2719.0 75.355141 2881.0 79.018723 5562.0 82.398193 3509.0 90.579628 3434.0 92.378899 3954.0 95.013763 16974.0 97.029472 7830.0 108.02166 6235.0 118.993103 17239.0 119.013817 4865.0 120.02166 19882.0 123.008888 93371.0 135.045593 12703.0 147.009872 3335.0 162.982925 47771.0 163.002792 6028.0 163.039719 14335.0 164.011505 66646.0 175.004135 18879.0 178.999374 3788.0 192.006729 9795951.0 192.706726 3733.0 202.772156 3822.0 207.030182 5551538.0 226.459244 3428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110139 PEPMASS=209.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Fraxetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1O INCHI=InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 INCHIAUX=HAVWRBANWNTOJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110139 SCANS=7705 58.67622 3017.0 60.5317 3562.0 65.03891 3759.0 71.929657 3773.0 76.652344 3371.0 79.021431 22127.0 79.054367 5232.0 84.959938 3637.0 90.948341 3865.0 93.033493 3773.0 100.720261 3421.0 107.041023 7580.0 107.049026 178012.0 107.057266 6606.0 116.909233 4144.0 121.028358 8777.0 133.02858 4042.0 134.919907 26412.0 135.043808 164479.0 137.942764 7991.0 138.031403 14375.0 149.023163 952368.0 149.94313 6986.0 150.031006 16385.0 152.930084 6192.0 153.054443 227889.0 155.953842 7950.0 163.038727 718323.0 165.054428 69288.0 166.026184 45620.0 167.953659 74507.0 177.017883 93469.0 181.04924 435932.0 181.067963 7995.0 184.96962 3856.0 185.927399 43806.0 185.964005 164294.0 191.032761 6394.0 194.020721 691372.0 203.938004 94398.0 208.262436 5728.0 209.044189 15152510.0 209.829086 5374.0 226.95372 76324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110140 PEPMASS=231.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Fraxetin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1O INCHI=InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 INCHIAUX=HAVWRBANWNTOJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110140 SCANS=7706 62.519749 1870.0 65.654961 1966.0 74.930908 3167.0 79.021446 21673.0 84.960037 4004.0 92.362953 2716.0 98.047028 2590.0 101.003067 66529.0 136.973984 3886.0 152.14534 2052.0 152.944916 3084.0 154.985321 5021.0 170.956192 16561.0 188.965714 10297.0 192.91124 2621.0 213.108231 3038.0 225.745102 2279.0 231.026215 229510.0 231.119232 3227.0 245.832092 2479.0 249.037537 6934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110141 PEPMASS=448.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[2-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin-4-yl))-2-oxoethylthio]-9-(4-m ethylphenyl)hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O3S/c1-14-3-6-16(7-4-14)28-21-20(22(30)25-13-24-21)26-23(28)32-12-19(29)27-9-10-31-18-8-5-15(2)11-17(18)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,30) INCHIAUX=FHRYOKXCAQIRCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110141 SCANS=7707 52.73558 3592.0 66.737709 3070.0 128.537354 3230.0 136.202225 3895.0 164.947235 3003.0 212.081421 39393.0 213.090332 22212.0 230.037735 30926.0 238.083771 5456.0 244.053467 322363.0 257.048553 104422.0 262.06189 25116.0 271.06427 1244598.0 299.059235 5034891.0 448.142761 285443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110142 PEPMASS=446.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[2-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin-4-yl))-2-oxoethylthio]-9-(4-m ethylphenyl)hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O3S/c1-14-3-6-16(7-4-14)28-21-20(22(30)25-13-24-21)26-23(28)32-12-19(29)27-9-10-31-18-8-5-15(2)11-17(18)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,30) INCHIAUX=FHRYOKXCAQIRCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110142 SCANS=7708 57.97517 35901.0 65.013939 12865.0 65.998199 11005.0 66.236923 2898.0 66.649223 3475.0 76.161751 2746.0 92.025269 26054.0 104.294487 2633.0 118.739059 2561.0 155.061447 179764.0 157.987259 2885.0 165.995773 2714.0 194.07196 4859.0 197.058975 22283.0 198.067429 15199.0 206.487854 2814.0 225.078156 382858.0 236.070511 44840.0 237.077805 15724.0 238.264481 3147.0 254.039032 11579.0 255.034576 51606.0 256.042389 659998.0 264.06543 37648.0 269.050171 253497.0 270.056519 3962.0 297.045013 825715.0 403.123657 4629.0 446.12915 741030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110143 PEPMASS=470.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[2-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin-4-yl))-2-oxoethylthio]-9-(4-m ethylphenyl)hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O3S/c1-14-3-6-16(7-4-14)28-21-20(22(30)25-13-24-21)26-23(28)32-12-19(29)27-9-10-31-18-8-5-15(2)11-17(18)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,30) INCHIAUX=FHRYOKXCAQIRCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110143 SCANS=7709 52.23164 17521.0 54.272701 3987.0 68.494843 3868.0 73.95343 3442.0 84.750313 4005.0 104.285927 4197.0 105.184769 4278.0 107.497276 3809.0 112.067802 3899.0 127.072746 3556.0 152.894669 4269.0 185.395569 5309.0 190.086166 16063.0 210.304764 4110.0 212.065948 5656.0 249.074066 69561.0 279.030487 362216.0 280.038513 460589.0 281.046265 54621.0 289.069672 27755.0 293.045807 55963.0 294.05484 14825.0 299.316864 3715.0 321.040894 511835.0 350.067627 64378.0 442.096802 8546.0 470.125061 12896034.0 499.514191 4295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110144 PEPMASS=893.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[2-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin-4-yl))-2-oxoethylthio]-9-(4-m ethylphenyl)hydropurin-6-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O3S/c1-14-3-6-16(7-4-14)28-21-20(22(30)25-13-24-21)26-23(28)32-12-19(29)27-9-10-31-18-8-5-15(2)11-17(18)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,30) INCHIAUX=FHRYOKXCAQIRCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110144 SCANS=7710 66.741966 4184.0 74.914726 4133.0 103.985107 3526.0 118.653343 5057.0 130.028366 3643.0 155.061157 5490.0 225.079041 16951.0 256.04303 33328.0 268.185852 3732.0 269.051971 14258.0 297.04541 38406.0 446.128571 105013.0 919.51001 4122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110145 PEPMASS=484.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C27H25N3O3/c1-18-9-8-10-19(2)26(18)29-24(31)17-30-23-14-7-6-13-21(23)22(15-25(30)32)27(33)28-16-20-11-4-3-5-12-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VINOAFPEWPTSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110145 SCANS=7711 53.053471 2487.0 60.544029 2954.0 65.854851 2414.0 66.747002 2924.0 73.958618 2954.0 90.570213 2721.0 91.195992 3063.0 108.44796 2403.0 116.050789 4848.0 127.670769 2492.0 128.050858 10347.0 130.066849 5665.0 132.045288 13125.0 144.045837 47501.0 156.070023 3492.0 158.04808 13799.0 158.061218 34827.0 160.040085 22248.0 176.071442 3753.0 184.040833 10757.0 206.718536 2737.0 209.09285 4621.0 247.123962 87131.0 247.831909 3195.0 261.102631 18039.0 263.119171 6075.0 277.098511 14427.0 291.113586 19420.0 301.154327 2959.0 305.129639 71507.0 323.103302 43151.0 438.182251 804427.0 483.967987 3686.0 484.185303 5114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110146 PEPMASS=440.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C27H25N3O3/c1-18-9-8-10-19(2)26(18)29-24(31)17-30-23-14-7-6-13-21(23)22(15-25(30)32)27(33)28-16-20-11-4-3-5-12-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VINOAFPEWPTSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110146 SCANS=7712 63.254139 2912.0 65.039207 4202.0 69.56031 3071.0 74.032867 3372.0 82.02906 7494.0 82.391083 3203.0 91.054298 1549134.0 92.368568 4737.0 130.064957 4366.0 156.043991 4511.0 158.060242 5587.0 160.409302 3840.0 180.08046 78559.0 186.055038 4694.0 186.195282 3926.0 192.214844 2822.0 199.049927 22900.0 204.080353 6400.0 206.058441 10022.0 217.089142 15953.0 218.096054 215810.0 220.111282 6020.0 232.076538 13217.0 233.106598 63687.0 248.106293 4310.0 261.100922 54441.0 279.111969 85204.0 291.11203 1176436.0 309.085907 5499.0 318.105469 4366.0 319.106964 6135248.0 332.138245 63972.0 444.547302 3789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110147 PEPMASS=438.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C27H25N3O3/c1-18-9-8-10-19(2)26(18)29-24(31)17-30-23-14-7-6-13-21(23)22(15-25(30)32)27(33)28-16-20-11-4-3-5-12-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VINOAFPEWPTSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110147 SCANS=7713 66.867233 2945.0 71.306602 2836.0 73.958153 3982.0 92.050331 6631.0 93.893692 2949.0 102.034828 7036.0 104.050797 7227.0 115.054863 12295.0 116.050568 66170.0 118.029961 5152.0 120.081787 32115.0 128.050415 93063.0 130.06604 109280.0 132.045334 67499.0 142.029327 4475.0 142.066299 20696.0 143.0616 15057.0 144.04538 295511.0 144.081268 16475.0 145.077042 6237.0 146.024872 6772.0 146.061081 11904.0 146.401489 3402.0 156.068878 39927.0 157.987137 3333.0 158.048203 131929.0 158.061234 298298.0 160.040192 141523.0 169.077408 29136.0 172.040405 17949.0 176.071411 57846.0 184.040512 61950.0 186.055679 21524.0 187.051636 4838.0 200.059464 7592.0 202.050613 15961.0 208.756027 11275.0 231.092224 7514.0 232.102463 10052.0 245.108795 36331.0 247.124054 718168.0 248.107254 3303.0 249.103607 21612.0 261.103302 156166.0 263.118835 59245.0 277.098206 136378.0 277.135132 3633.0 279.115356 4022.0 291.113678 236224.0 293.093536 39134.0 305.129486 909852.0 317.092133 24923.0 323.103699 674525.0 335.102844 5318.0 349.120178 15210.0 380.17688 3716.0 438.182343 3223797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110148 PEPMASS=462.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C27H25N3O3/c1-18-9-8-10-19(2)26(18)29-24(31)17-30-23-14-7-6-13-21(23)22(15-25(30)32)27(33)28-16-20-11-4-3-5-12-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VINOAFPEWPTSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110148 SCANS=7714 91.054298 31447.0 106.879356 3844.0 116.666061 3580.0 130.033035 3673.0 142.667725 4290.0 185.388733 4582.0 291.114075 6292.0 313.833588 4413.0 319.107727 6414.0 341.093109 11329.0 441.598328 5358.0 444.166595 15158.0 462.177795 15053222.0 480.188354 24221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110149 PEPMASS=327.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carb onitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(OC)c(O)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O3/c1-3-4-11-15-14(9-5-6-13(23-2)12(22)7-9)10(8-18)16(19)24-17(15)21-20-11/h5-7,14,22H,3-4,19H2,1-2H3,(H,20,21) INCHIAUX=VQEDFYBLQJNFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110149 SCANS=7715 51.462681 2405.0 62.82024 2516.0 69.920502 2681.0 73.452133 2586.0 84.994331 2597.0 85.075607 3271.0 93.536163 2922.0 98.984093 36452.0 104.294212 3071.0 109.075562 3341.0 112.062866 2613.0 124.052071 6763.0 127.086197 11487.0 137.059814 7969.0 137.07077 30222.0 139.085968 3066.0 140.638336 3340.0 140.695465 3082.0 144.044159 5630.0 150.054749 4322.0 151.074493 4971.0 152.081589 11576.0 161.04541 18765.0 174.991592 14600.0 175.061859 4318.0 176.069641 5682.0 177.054001 3365.0 178.097137 23957.0 192.065323 17145.0 201.065735 42946.0 203.092392 408936.0 214.085388 6537.0 217.061111 3626.0 219.075974 61622.0 229.097061 24459.0 231.11264 15693.0 244.096313 28249.0 245.128052 12476.0 246.098099 24478.0 247.106735 6333.0 251.000427 6384.0 259.306732 3336.0 261.122772 2667467.0 262.131042 55647.0 267.065491 3453.0 285.109863 6405.0 287.126129 11332.0 295.117676 4599.0 300.13324 85004.0 310.118225 6864.0 327.144287 2341194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110150 PEPMASS=325.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carb onitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(OC)c(O)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O3/c1-3-4-11-15-14(9-5-6-13(23-2)12(22)7-9)10(8-18)16(19)24-17(15)21-20-11/h5-7,14,22H,3-4,19H2,1-2H3,(H,20,21) INCHIAUX=VQEDFYBLQJNFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110150 SCANS=7716 54.877468 2248.0 56.845829 2071.0 65.014023 43579.0 71.638611 2380.0 82.162468 2271.0 82.404709 4010.0 90.267609 2649.0 92.384506 2889.0 92.954063 2380.0 94.716721 2303.0 124.228523 2797.0 126.477371 2538.0 172.038788 4754.0 185.048447 5250.0 200.071518 2645.0 201.077972 33516.0 244.0849 17985.0 245.093155 36224.0 259.107544 19684.0 263.539917 2842.0 266.092834 10346.0 283.096588 3822.0 309.099213 60337.0 310.065155 4123.0 310.106873 181584.0 325.130371 1405262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110151 PEPMASS=418.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H19N5O2S/c1-2-13-26(16-9-5-3-6-10-16)18(28)14-30-22-25-19-20(23-15-24-21(19)29)27(22)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2,(H,23,24,29) INCHIAUX=GNDLZMJWWZKWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110151 SCANS=7717 55.054871 3418.0 60.528648 3401.0 64.07048 2647.0 66.733063 3270.0 71.729446 3555.0 92.363724 4883.0 144.018921 2998.0 146.096283 4901.0 157.946991 4294.0 198.066071 40418.0 199.073303 20284.0 216.021683 34219.0 224.069839 3387.0 230.037949 390471.0 243.033096 97116.0 248.048447 33115.0 257.048706 1421187.0 262.901062 3115.0 285.043518 5012937.0 418.132263 1129657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110152 PEPMASS=416.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H19N5O2S/c1-2-13-26(16-9-5-3-6-10-16)18(28)14-30-22-25-19-20(23-15-24-21(19)29)27(22)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2,(H,23,24,29) INCHIAUX=GNDLZMJWWZKWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110152 SCANS=7718 55.52 2694.0 57.975128 21450.0 65.014236 22749.0 65.998131 18722.0 92.025528 37849.0 93.009216 4177.0 94.524178 2921.0 141.045853 238726.0 183.044296 21465.0 184.05162 17570.0 185.408142 3610.0 199.754562 2841.0 211.062668 719834.0 212.183533 5465.0 222.054214 26068.0 223.061874 12784.0 224.070099 3925.0 241.019089 65976.0 242.026932 973144.0 250.049271 25820.0 255.034729 172886.0 283.029602 675401.0 333.080078 14746.0 347.894714 3436.0 373.111725 5331.0 416.118744 960990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110153 PEPMASS=440.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H19N5O2S/c1-2-13-26(16-9-5-3-6-10-16)18(28)14-30-22-25-19-20(23-15-24-21(19)29)27(22)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2,(H,23,24,29) INCHIAUX=GNDLZMJWWZKWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110153 SCANS=7719 62.323391 2916.0 67.054649 14133.0 85.065071 38113.0 92.364647 5454.0 104.268913 4862.0 115.659058 3081.0 132.080933 4749.0 135.068512 3112.0 144.633499 3494.0 146.09671 4031.0 171.027771 28585.0 196.072952 6580.0 209.012604 33033.0 227.861221 2823.0 235.058701 20241.0 247.057526 6134.0 265.015045 133754.0 266.022736 143900.0 266.055054 6504.0 267.030975 16171.0 276.477081 3525.0 279.02951 29784.0 280.003571 3098.0 280.009857 2713.0 280.038422 135532.0 293.069702 264220.0 294.071594 5642.0 295.068298 41562.0 307.024719 69411.0 437.73761 5110.0 440.114685 5794790.0 442.508514 4655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110154 PEPMASS=410.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1F INCHI=InChI=1S/C20H16FN5O2S/c1-12-7-8-13(9-15(12)21)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=UUSJKWIDWZVZJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110154 SCANS=7720 55.62775 3056.0 65.291946 2969.0 66.738838 3517.0 104.278664 4372.0 117.811363 3184.0 124.45153 2995.0 136.200104 3429.0 159.106995 3566.0 198.065903 38088.0 199.074005 22836.0 202.042877 3240.0 216.022812 33726.0 230.038193 453032.0 238.635056 3601.0 243.033585 93728.0 243.061737 4743.0 248.048035 47508.0 257.04895 1452443.0 285.043793 5019385.0 392.096619 6338.0 410.107819 604269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110155 PEPMASS=408.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1F INCHI=InChI=1S/C20H16FN5O2S/c1-12-7-8-13(9-15(12)21)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=UUSJKWIDWZVZJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110155 SCANS=7721 57.975101 11292.0 65.014137 14704.0 65.998161 11232.0 66.746643 3281.0 68.01368 2818.0 73.954987 2898.0 76.00943 2782.0 82.397942 2597.0 92.025261 34202.0 93.009499 4191.0 104.290253 3509.0 141.046005 226812.0 153.597488 3365.0 162.03595 33179.0 163.043549 6380.0 168.02858 6571.0 176.017487 37507.0 184.051376 5042.0 185.399658 3026.0 196.023926 173746.0 211.062683 763144.0 214.044952 3813.0 227.057114 10318.0 241.019669 15772.0 242.026855 239655.0 243.034637 146799.0 255.034927 20754.0 257.05011 68497.0 283.029297 44653.0 301.908936 2940.0 334.111267 81166.0 408.093719 1042485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110156 PEPMASS=432.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1F INCHI=InChI=1S/C20H16FN5O2S/c1-12-7-8-13(9-15(12)21)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=UUSJKWIDWZVZJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110156 SCANS=7722 51.990051 2922.0 76.72612 3157.0 94.911659 3386.0 108.938171 3334.0 135.101761 3408.0 183.271759 3271.0 189.517532 3653.0 206.527786 3085.0 220.020432 3662.0 235.058014 35682.0 265.015106 73347.0 266.022827 124370.0 275.054901 7177.0 279.030548 4506.0 307.025116 37720.0 431.581055 15197.0 432.08963 7916374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110157 PEPMASS=817.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1F INCHI=InChI=1S/C20H16FN5O2S/c1-12-7-8-13(9-15(12)21)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=UUSJKWIDWZVZJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110157 SCANS=7723 63.034081 3320.0 67.905792 3498.0 73.000443 3270.0 77.688141 3509.0 82.65004 3131.0 92.378906 4042.0 92.445389 3416.0 101.056412 3644.0 104.287933 3642.0 104.628983 3259.0 141.046036 33264.0 157.971085 4493.0 162.036392 5398.0 176.018219 6225.0 181.889053 3155.0 196.023788 19774.0 211.062653 148840.0 238.461929 4500.0 242.026596 47675.0 243.03537 29191.0 255.035919 4532.0 257.051117 13342.0 283.028839 7369.0 297.823303 3280.0 334.110443 13783.0 408.093536 439149.0 484.815582 3781.0 639.735291 3733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110158 PEPMASS=369.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC INCHI=InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1 INCHIAUX=PEUUVVGQIVMSAW-TUKZGULFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110158 SCANS=7724 58.158901 2685.0 66.745087 3373.0 71.049408 3990.0 71.364326 2560.0 73.364799 2730.0 107.048828 3309.0 136.051819 27524.0 139.07515 5623.0 151.075485 482054.0 157.975571 3634.0 158.072021 3562.0 160.052444 3580.0 161.432205 3152.0 163.075287 5510.0 165.055298 14001.0 165.09082 34238.0 167.070389 12744.0 172.088272 5204.0 174.067413 19467.0 175.075333 5539.0 177.090805 17942.0 179.07016 61182.0 181.08577 4683.0 188.083221 35310.0 189.091156 128666.0 191.070084 44205.0 191.106323 26017.0 193.085892 18702.0 201.091156 169623.0 203.106689 75068.0 205.086639 5291.0 213.091263 17558.0 215.105972 6343.0 224.082977 5260.0 231.101578 125190.0 241.084808 3516.0 253.085739 6433.0 255.101669 43442.0 261.091431 4503.0 262.098419 6441.0 267.102814 5922.0 268.109344 92489.0 269.082733 21536.0 275.106964 4760.0 276.114624 13976.0 277.087402 4996.0 277.121582 16075.0 283.096436 97889.0 284.104248 72329.0 288.113983 12600.0 289.121216 44270.0 291.102173 3959.0 293.116974 29997.0 296.104553 6335.0 298.119934 580266.0 299.127625 254995.0 304.110229 11810.0 305.116974 87465.0 307.133179 18384.0 308.140228 19024.0 309.111511 19963.0 311.127777 103718.0 319.132751 78427.0 320.140533 196841.0 320.183502 6983.0 321.11203 39766.0 324.13562 66618.0 325.142303 18360.0 335.126678 5981.0 336.134674 63653.0 337.140472 3837.0 339.116089 6031.0 339.15918 110176.0 341.175598 39118.0 351.158997 518884.0 369.169586 862374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110159 PEPMASS=387.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC INCHI=InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1 INCHIAUX=PEUUVVGQIVMSAW-TUKZGULFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110159 SCANS=7725 63.38829 2250.0 68.667488 2419.0 77.624733 2274.0 90.856194 2634.0 92.378609 2723.0 99.660454 2340.0 121.064941 3063.0 136.051819 5592.0 139.076294 3795.0 147.892242 2304.0 151.075531 145546.0 152.078644 10157.0 164.083206 12880.0 165.054749 29486.0 165.087585 12338.0 166.05809 16198.0 172.088715 3819.0 174.068375 3384.0 177.091568 25506.0 178.094711 19828.0 179.071152 11059.0 188.083542 12907.0 189.09108 39471.0 191.071014 5488.0 193.086411 9026.0 194.094528 3688.0 195.09816 4500.0 201.091202 85376.0 203.106598 36398.0 205.085617 2702.0 206.091949 3088.0 215.10788 3096.0 219.102386 3173.0 231.10141 62706.0 235.096542 3757.0 255.102219 3954.0 261.093903 2702.0 268.109558 16801.0 269.080261 3836.0 276.113525 4024.0 277.122955 3491.0 283.096161 17913.0 284.103363 17733.0 289.121674 10114.0 293.118408 5527.0 298.119873 123725.0 299.128052 43005.0 305.117889 30149.0 307.13382 4880.0 308.142059 5912.0 311.128265 25853.0 319.13382 24713.0 320.140564 42103.0 321.111298 12092.0 324.135986 29482.0 336.135376 10436.0 337.145416 2673.0 339.159271 48766.0 341.173431 5290.0 351.159058 166792.0 356.159363 14407.0 369.169708 229068.0 387.180725 23688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110160 PEPMASS=378.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-11(14(23)20-10-6-4-5-9(17)7-10)25-16-21-12-13(22(16)2)18-8-19-15(12)24/h4-8,11H,3H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=OWTCPXDZVGMLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110160 SCANS=7726 56.131401 3111.0 72.817703 3086.0 77.235558 2848.0 80.505722 2644.0 82.3955 3170.0 84.252441 3468.0 84.986008 2769.0 89.167427 2777.0 92.372566 3628.0 118.481377 3185.0 126.010361 54283.0 151.060989 3988.0 154.005264 187288.0 181.017792 74311.0 182.025467 102112.0 183.033386 93513.0 195.033203 21897.0 223.064545 1788802.0 251.059341 4172451.0 288.127136 3461.0 360.0672 5914.0 378.077942 401001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110161 PEPMASS=376.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-11(14(23)20-10-6-4-5-9(17)7-10)25-16-21-12-13(22(16)2)18-8-19-15(12)24/h4-8,11H,3H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=OWTCPXDZVGMLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110161 SCANS=7727 58.86924 2306.0 73.963081 2402.0 92.385567 2620.0 149.046738 41808.0 159.226532 2050.0 180.010986 128541.0 181.018951 85274.0 181.033127 3102.0 223.066238 21589.0 226.009796 49343.0 249.045547 4259.0 257.914215 3563.0 267.610138 2539.0 274.050385 32236.0 307.858093 2841.0 376.064148 161715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110162 PEPMASS=400.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-11(14(23)20-10-6-4-5-9(17)7-10)25-16-21-12-13(22(16)2)18-8-19-15(12)24/h4-8,11H,3H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=OWTCPXDZVGMLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110162 SCANS=7728 65.879936 2830.0 89.906303 3036.0 92.367554 2805.0 104.271782 2744.0 173.043839 5995.0 204.007309 300958.0 205.015274 276339.0 205.037384 5842.0 218.034805 11431.0 266.817566 3333.0 273.042694 12361.0 366.884399 3098.0 397.991821 4258.0 399.551331 4851.0 400.059967 4547005.0 402.142426 6034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110163 PEPMASS=753.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-11(14(23)20-10-6-4-5-9(17)7-10)25-16-21-12-13(22(16)2)18-8-19-15(12)24/h4-8,11H,3H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=OWTCPXDZVGMLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110163 SCANS=7729 54.932869 2663.0 59.48772 2882.0 67.90638 2987.0 68.794144 2971.0 92.384697 4317.0 98.531914 3274.0 149.046616 40247.0 152.375732 3255.0 180.011093 108397.0 181.018982 67406.0 197.897614 3390.0 208.038269 16032.0 222.537018 3329.0 223.066254 19932.0 226.009491 41816.0 249.046555 3905.0 274.050171 32127.0 303.259735 3719.0 376.064331 387585.0 615.93042 4104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110164 PEPMASS=359.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3a-hydroxy-5b-cholan-24-oate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-YPLGJCPNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110164 SCANS=7730 55.05492 234128.0 67.054932 1140041.0 68.762703 116689.0 69.070717 947117.0 69.880661 93418.0 79.05484 549528.0 81.070503 4529922.0 82.384071 142002.0 83.085983 1124735.0 92.35997 160506.0 93.070442 1989999.0 95.086052 5473546.0 97.065163 181874.0 97.10157 554918.0 99.044594 194145.0 101.060059 234810.0 101.09095 110948.0 104.265892 125890.0 105.070229 394961.0 107.078461 184822.0 107.085953 2911681.0 109.10157 3360884.0 115.07576 206091.0 115.618179 109228.0 118.630348 134173.0 119.085663 571256.0 121.101387 4530428.0 123.11705 1504333.0 127.075722 129785.0 131.085953 126845.0 133.101318 710198.0 135.080597 190136.0 135.116898 6310247.0 136.180893 136757.0 137.132477 502874.0 139.075684 134825.0 145.100922 156430.0 147.117508 962473.0 149.096085 215613.0 149.118896 229836.0 149.132431 5838156.0 151.148178 590274.0 153.090958 710059.0 159.116821 185837.0 161.132553 806816.0 163.112167 580593.0 163.148102 3173737.0 165.128357 146213.0 165.163284 122440.0 167.106705 852074.0 169.120804 128436.0 171.11763 110968.0 173.131897 250143.0 175.148407 845249.0 177.127029 1157167.0 177.163925 2566825.0 181.122498 1685716.0 187.148193 459660.0 189.126755 148665.0 189.163208 1049654.0 191.142303 441164.0 191.179428 568631.0 193.121719 166221.0 195.137833 3231192.0 201.163483 130922.0 203.179459 1066793.0 205.159286 216759.0 205.196121 519148.0 207.137451 262143.0 209.153809 1696259.0 213.164581 205811.0 217.194489 836669.0 221.153641 688991.0 223.170197 561147.0 231.176437 108027.0 231.210892 667932.0 235.168762 1437015.0 237.184662 164072.0 245.189941 152224.0 245.226685 813480.0 249.184387 1855745.0 263.200531 1623009.0 275.200073 117149.0 277.214264 430090.0 289.212494 177054.0 299.27298 243120.0 303.231079 621541.0 323.272614 1084281.0 341.283539 2575726.0 359.294037 36625428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110165 PEPMASS=375.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3a-hydroxy-5b-cholan-24-oate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-YPLGJCPNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110165 SCANS=7731 55.359119 10532.0 81.475647 10514.0 82.385338 13881.0 117.9534 11078.0 120.326378 11451.0 136.894363 10205.0 375.290741 29452526.0 377.16806 17866.0 377.21228 16187.0 393.301697 276396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110166 PEPMASS=751.588 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3a-hydroxy-5b-cholan-24-oate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-YPLGJCPNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110166 SCANS=7732 52.815441 6861.0 55.150009 7713.0 73.940849 9435.0 79.398666 8483.0 82.234154 6557.0 92.363319 9360.0 104.56781 7106.0 112.24041 7710.0 278.84668 8039.0 315.209869 6940.0 375.290863 17913390.0 376.292206 85898.0 393.302612 163799.0 687.861328 7805.0 751.589233 2682623.0 752.595337 32325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110167 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110167 SCANS=7733 66.821716 107556.0 91.054451 123530.0 92.392799 111949.0 93.069977 177867.0 103.054222 2102368.0 107.049026 1435506.0 120.080872 89867128.0 131.049225 3296391.0 149.059799 1280979.0 166.086319 4094066.0 176.482254 119847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110168 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110168 SCANS=7734 55.22435 38666.0 61.715229 32820.0 62.606979 31491.0 63.346359 33903.0 73.491463 32256.0 79.054871 39419.0 89.33046 35864.0 91.054916 41972.0 93.07045 60272.0 103.054581 709837.0 104.279709 38410.0 107.049538 575305.0 120.080978 31319838.0 131.049255 1075362.0 149.059631 472058.0 151.121918 35559.0 166.086166 1451207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110169 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110169 SCANS=7735 62.273991 4171.0 65.347717 4398.0 67.299522 4344.0 68.055168 4408.0 72.008926 501628.0 82.413948 6496.0 87.925583 4969.0 94.651367 4409.0 95.358673 4722.0 103.055443 19436.0 103.920532 20753.0 104.305847 5844.0 115.920547 6469.0 116.928726 8452.0 118.066597 5573.0 119.050034 47180.0 134.894882 6207.0 136.236389 6627.0 146.06102 6188.0 147.045212 1658739.0 164.071777 1152627.0 164.895462 19167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110170 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110170 SCANS=7736 66.740517 2425.0 72.008827 146696.0 104.283112 3171.0 119.050049 12332.0 131.615768 1950.0 134.759415 2337.0 136.040573 5151.0 136.932556 16852.0 146.060471 2910.0 147.045258 503561.0 157.965652 2614.0 164.071838 322351.0 183.202637 2334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110171 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1OC INCHI=InChI=1S/C21H24N2O3/c1-13-6-5-7-17-16(14(2)23-20(13)17)10-11-22-21(24)15-8-9-18(25-3)19(12-15)26-4/h5-9,12,23H,10-11H2,1-4H3,(H,22,24) INCHIAUX=FTDAWMRTACXJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110171 SCANS=7737 53.03896 3550.0 55.769371 2751.0 65.039124 2898.0 65.854851 2573.0 67.964401 2794.0 75.189217 2706.0 79.05455 7581.0 79.762756 2853.0 94.041 3348.0 98.036568 4021.0 108.930153 3269.0 109.028442 3195.0 109.044899 57231.0 109.064537 5616.0 122.036133 15582.0 126.030891 18533.0 142.673859 3158.0 155.070328 22936.0 157.088593 30254.0 160.113297 4805.0 165.054703 5145039.0 166.058273 13040.0 167.060135 7594.0 171.104233 22356.0 172.112061 2601787.0 182.081741 16311.0 208.096619 37259.0 208.923019 4588.0 208.943085 5389.0 215.117462 27624.0 306.721832 3465.0 318.149231 5367.0 320.074463 13971.0 327.4198 3681.0 335.060028 4920.0 335.176392 7675.0 336.15921 96106.0 338.707336 2951.0 353.185638 1420367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110172 PEPMASS=375.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1OC INCHI=InChI=1S/C21H24N2O3/c1-13-6-5-7-17-16(14(2)23-20(13)17)10-11-22-21(24)15-8-9-18(25-3)19(12-15)26-4/h5-9,12,23H,10-11H2,1-4H3,(H,22,24) INCHIAUX=FTDAWMRTACXJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110172 SCANS=7738 52.162769 3105.0 82.391434 2835.0 136.197739 3899.0 153.042099 3241.0 159.177139 3390.0 167.053574 2957.0 216.942307 3123.0 272.066132 3461.0 285.478546 3084.0 334.107574 5621.0 360.148041 5945.0 375.167694 6738030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110173 PEPMASS=351.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1OC INCHI=InChI=1S/C21H24N2O3/c1-13-6-5-7-17-16(14(2)23-20(13)17)10-11-22-21(24)15-8-9-18(25-3)19(12-15)26-4/h5-9,12,23H,10-11H2,1-4H3,(H,22,24) INCHIAUX=FTDAWMRTACXJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110173 SCANS=7739 92.38546 2748.0 92.391159 2711.0 104.297188 2784.0 107.962463 2745.0 118.669228 2961.0 123.00843 3254.0 131.477921 2761.0 144.080887 3913.0 164.03508 5557.0 178.050659 32408.0 180.066406 614137.0 208.268936 13680.0 242.985809 4346.0 244.983124 4072.0 266.98703 5695.0 267.088959 29006.0 282.980713 3458.0 287.094238 25034.0 303.228119 3610.0 303.259918 3309.0 310.977509 5967.0 319.085785 4617.0 326.361053 2790.0 330.98111 29966.0 336.147491 31951.0 350.988708 89662.0 351.171722 2256312.0 360.275116 2769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110174 PEPMASS=397.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1OC INCHI=InChI=1S/C21H24N2O3/c1-13-6-5-7-17-16(14(2)23-20(13)17)10-11-22-21(24)15-8-9-18(25-3)19(12-15)26-4/h5-9,12,23H,10-11H2,1-4H3,(H,22,24) INCHIAUX=FTDAWMRTACXJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110174 SCANS=7740 50.683552 2092.0 56.598949 2483.0 67.163498 2438.0 68.995369 3169.0 73.606178 2461.0 89.768867 2377.0 90.933563 4859.0 92.382332 3044.0 104.293716 2315.0 112.985649 11342.0 174.283401 2391.0 180.066605 86579.0 192.929352 10998.0 193.410629 2489.0 209.8414 5019.0 213.633987 2626.0 226.0345 2661.0 260.916351 4664.0 283.045105 2282.0 303.237701 2932.0 314.765564 2565.0 351.171631 385158.0 370.350433 2471.0 396.973572 8367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110175 PEPMASS=355.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yloxy]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(Oc2coc3cc(OCC(=O)OC)ccc3c2=O)cc1 INCHI=InChI=1S/C20H18O6/c1-3-13-4-6-14(7-5-13)26-18-11-25-17-10-15(24-12-19(21)23-2)8-9-16(17)20(18)22/h4-11H,3,12H2,1-2H3 INCHIAUX=ACNCWTVOJNBNEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110175 SCANS=7741 51.12466 3100.0 53.01128 3390.0 58.492531 3276.0 59.71648 3603.0 62.839088 3252.0 66.294167 3088.0 66.738808 5132.0 73.939651 3119.0 79.054497 53838.0 91.054153 16526.0 93.069489 6097.0 103.05423 23954.0 104.278687 3802.0 105.069794 67374.0 107.048889 39083.0 118.643539 3427.0 121.06469 59378.0 131.049271 6368.0 133.06459 30647.0 135.04425 15263.0 136.194016 4546.0 136.205017 3448.0 137.378403 3761.0 146.073227 4633.0 147.045792 3575.0 147.080078 13809.0 149.023132 5295.0 149.059494 4341.0 163.038513 26693.0 173.059708 19976.0 188.049149 3499.0 193.049271 242399.0 202.731155 3588.0 206.056503 4937.0 209.044235 134151.0 209.095535 4371.0 209.379105 6468.0 209.397858 4043.0 211.076035 5757.0 221.044601 17950.0 223.059616 5873.0 225.054382 20465.0 226.062851 5628.0 234.051712 4683.0 235.060226 50676.0 236.084076 3820.0 237.090607 32318.0 239.054474 176453.0 251.05452 45628.0 253.085144 20697.0 254.057526 28091.0 254.093292 154343.0 254.123169 5968.0 261.074188 12760.0 267.065155 16792.0 267.099182 9821.0 282.088013 291367.0 283.098297 6664.0 295.096375 75118.0 296.104095 7091.0 297.075684 6194.0 298.083466 15784.0 299.126709 7987.0 308.89859 13359.0 326.072723 4116.0 327.085449 348152.0 331.913086 12885.0 337.107239 7573.0 340.093689 17735.0 353.375793 4660.0 354.108093 4881.0 355.117004 11200488.0 356.867554 5300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110176 PEPMASS=377.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yloxy]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(Oc2coc3cc(OCC(=O)OC)ccc3c2=O)cc1 INCHI=InChI=1S/C20H18O6/c1-3-13-4-6-14(7-5-13)26-18-11-25-17-10-15(24-12-19(21)23-2)8-9-16(17)20(18)22/h4-11H,3,12H2,1-2H3 INCHIAUX=ACNCWTVOJNBNEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110176 SCANS=7742 54.645168 3160.0 71.521492 3034.0 148.889999 2684.0 177.588608 2216.0 213.712387 2863.0 262.682861 2682.0 377.098969 3565060.0 395.111237 6362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110177 PEPMASS=526.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO5/c1-3-33-22-15-18(14-19(28)26(22)31)24-23(16(2)29-20-10-7-11-21(30)25(20)24)27(32)34-13-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,24,29,31H,3,7,10-13H2,1-2H3 INCHIAUX=RAMCUYJHJZKSFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110177 SCANS=7743 56.13047 3522.0 62.54575 3575.0 63.651192 3179.0 72.516441 3931.0 73.849197 4086.0 80.16774 3398.0 104.287201 4870.0 105.069801 131025.0 105.152649 3455.0 107.606033 4112.0 118.65696 4000.0 120.992393 3411.0 125.916481 3808.0 160.075089 14010.0 161.08429 6834.0 169.361603 3639.0 188.070297 72064.0 206.080948 4134440.0 214.085495 4079.0 296.09024 8206.0 308.736389 5103.0 310.143097 8265585.0 311.558838 5302.0 375.00943 7030.0 376.020752 7332.0 404.048157 109654.0 422.043091 4432.0 526.120911 206086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110178 PEPMASS=524.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO5/c1-3-33-22-15-18(14-19(28)26(22)31)24-23(16(2)29-20-10-7-11-21(30)25(20)24)27(32)34-13-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,24,29,31H,3,7,10-13H2,1-2H3 INCHIAUX=RAMCUYJHJZKSFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110178 SCANS=7744 78.918648 768196.0 116.88224 3141.0 126.988579 3161.0 157.978821 3359.0 160.076767 207057.0 185.93222 488778.0 186.940002 336177.0 203.059067 21487.0 204.066696 145263.0 207.612823 3355.0 212.81012 3604.0 214.971344 244737.0 224.800613 4099.0 235.048706 15851.0 293.070312 14114.0 308.12915 196871.0 346.014038 3813.0 350.75882 3477.0 372.993805 6687.0 402.034485 33205.0 420.044861 14227.0 524.10791 3437305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110179 PEPMASS=548.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO5/c1-3-33-22-15-18(14-19(28)26(22)31)24-23(16(2)29-20-10-7-11-21(30)25(20)24)27(32)34-13-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,24,29,31H,3,7,10-13H2,1-2H3 INCHIAUX=RAMCUYJHJZKSFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110179 SCANS=7745 51.496891 3622.0 55.54443 3572.0 82.397774 5164.0 85.207123 3779.0 89.958969 3833.0 99.260834 3889.0 105.069878 59853.0 106.07299 6708.0 118.652077 7146.0 184.072815 7734.0 206.082657 4478.0 228.062302 20063.0 444.04007 27751.0 519.06488 20003.0 544.803162 24315.0 548.103577 18530208.0 551.433899 25567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110180 PEPMASS=570.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO5/c1-3-33-22-15-18(14-19(28)26(22)31)24-23(16(2)29-20-10-7-11-21(30)25(20)24)27(32)34-13-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,24,29,31H,3,7,10-13H2,1-2H3 INCHIAUX=RAMCUYJHJZKSFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110180 SCANS=7746 50.780361 2171.0 53.912441 2421.0 66.742538 2499.0 72.220123 2674.0 78.918556 20348.0 88.577103 2525.0 94.926666 2409.0 104.291283 3218.0 126.331917 3008.0 155.005142 3249.0 160.07666 4444.0 185.932602 11416.0 186.940704 2675.0 203.727905 2590.0 295.911896 3069.0 365.890533 2897.0 524.10675 79468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110181 PEPMASS=350.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)-1,3-dihydroquinazo line-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2ccccc2n(CC(=O)N2CCc3ccccc3C2)c1=O INCHI=InChI=1S/C20H19N3O3/c1-21-19(25)16-8-4-5-9-17(16)23(20(21)26)13-18(24)22-11-10-14-6-2-3-7-15(14)12-22/h2-9H,10-13H2,1H3 INCHIAUX=OUENEMLVGBJPOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110181 SCANS=7747 50.568741 2986.0 52.349781 2685.0 64.492798 2554.0 73.987007 2866.0 74.025818 2981.0 77.039383 3520.0 78.35775 2995.0 132.044357 1062948.0 134.096298 207180.0 150.054871 168960.0 150.068665 4381.0 170.922684 3877.0 189.065704 1814836.0 217.060638 3895062.0 273.825531 3567.0 334.437195 2955.0 350.149078 97557.0 350.189667 6786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110182 PEPMASS=372.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)-1,3-dihydroquinazo line-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2ccccc2n(CC(=O)N2CCc3ccccc3C2)c1=O INCHI=InChI=1S/C20H19N3O3/c1-21-19(25)16-8-4-5-9-17(16)23(20(21)26)13-18(24)22-11-10-14-6-2-3-7-15(14)12-22/h2-9H,10-13H2,1H3 INCHIAUX=OUENEMLVGBJPOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110182 SCANS=7748 54.285271 2576.0 62.941422 2560.0 65.961288 2705.0 73.774963 2521.0 75.343597 3272.0 78.611763 2424.0 82.391968 3158.0 90.358917 2793.0 99.397743 2996.0 134.672729 2980.0 136.202972 2768.0 178.098419 6912.0 179.105606 4938.0 180.109283 3400.0 371.60968 33393.0 372.131561 4343607.0 372.629913 4199.0 390.14386 6124.0 413.15802 56608.0 417.079651 3246.0 421.049469 3043.0 495.27179 3202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110183 PEPMASS=434.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)OCC(=O)c3ccc(C)cc3)c2)cc1OC INCHI=InChI=1S/C25H23NO6/c1-16-7-9-17(10-8-16)21(27)15-32-25(29)19-5-4-6-20(13-19)26-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=QGOSWHCKFNCREI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110183 SCANS=7749 73.951286 4872.0 92.376953 5029.0 109.064552 15507.0 109.998756 4446.0 121.028503 140176.0 122.036453 4297.0 137.059082 5070.0 146.023636 128128.0 148.037491 4211.0 149.023468 35188.0 152.644073 4885.0 163.038834 9455.0 165.05455 2860741.0 195.066864 7527.0 196.075821 90432.0 197.082947 15727.0 198.055405 52518.0 200.070007 7287.0 209.046906 8049.0 211.062332 20571.0 212.070312 334570.0 212.093277 11078.0 213.078873 41734.0 223.062927 105722.0 224.070419 84714.0 225.078705 27945.0 226.049667 10118.0 226.085907 7663.0 228.101746 19947.0 230.081177 59151.0 238.084793 28291.0 240.065277 418557.0 241.073105 700261.0 242.079041 7176.0 243.051865 65801.0 252.06546 41902.0 255.051987 9494.0 256.096527 284750.0 269.069977 5886.0 282.831207 4560.0 282.861328 6210.0 284.091461 17599806.0 285.330109 6308.0 302.102295 69281.0 329.149628 16308.0 344.148102 59576.0 434.159363 1111905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110184 PEPMASS=432.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)OCC(=O)c3ccc(C)cc3)c2)cc1OC INCHI=InChI=1S/C25H23NO6/c1-16-7-9-17(10-8-16)21(27)15-32-25(29)19-5-4-6-20(13-19)26-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=QGOSWHCKFNCREI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110184 SCANS=7750 52.341702 2743.0 73.953339 3182.0 84.842758 2842.0 93.034889 3636.0 104.286369 3489.0 105.022034 15209.0 107.013611 14277.0 119.05011 5303.0 122.024727 24001.0 129.396774 2674.0 135.044357 2860.0 136.209732 3818.0 152.596832 2662.0 154.789322 2866.0 162.019852 3545.0 167.423859 2591.0 185.39653 3528.0 196.077179 34068.0 200.730316 2623.0 211.062561 3341.0 212.070938 3607.0 225.044388 5166.0 226.05159 25854.0 226.087326 27718.0 227.058884 3699.0 240.067032 72988.0 241.074738 76729.0 254.080093 4413.0 256.065552 8561.0 256.097717 122149.0 268.060822 3398.0 269.068878 5683.0 284.058411 7449.0 284.093292 27526.0 285.063812 24527.0 287.079346 34217.0 297.597748 3094.0 300.087646 130167.0 358.109772 4091.0 374.102936 14742.0 386.104156 11836.0 388.118225 11282.0 389.129791 22473.0 401.090027 19073.0 402.091156 74586.0 404.150391 327998.0 416.11496 52793.0 417.122437 18557.0 421.118164 5562.0 432.145416 1641575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110185 PEPMASS=456.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)OCC(=O)c3ccc(C)cc3)c2)cc1OC INCHI=InChI=1S/C25H23NO6/c1-16-7-9-17(10-8-16)21(27)15-32-25(29)19-5-4-6-20(13-19)26-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=QGOSWHCKFNCREI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110185 SCANS=7751 77.419868 3743.0 77.813438 3185.0 81.787369 3636.0 88.842682 3484.0 104.279221 4666.0 131.735275 3563.0 136.204514 4050.0 248.000824 4617.0 440.113647 5738.0 441.121765 26971.0 453.633301 8242.0 456.141388 12795067.0 458.672516 7117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110186 PEPMASS=478.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)OCC(=O)c3ccc(C)cc3)c2)cc1OC INCHI=InChI=1S/C25H23NO6/c1-16-7-9-17(10-8-16)21(27)15-32-25(29)19-5-4-6-20(13-19)26-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=QGOSWHCKFNCREI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110186 SCANS=7752 67.618347 2396.0 76.369781 2780.0 82.399094 4174.0 112.546242 2672.0 120.353729 2727.0 153.516022 2738.0 196.075897 3769.0 206.676895 2423.0 240.067215 3217.0 256.098633 11240.0 272.55188 2685.0 285.066681 2748.0 287.080902 2488.0 300.088257 16518.0 315.709839 2393.0 322.977631 2676.0 393.979584 10074.0 402.097015 4843.0 404.152435 16628.0 413.986847 3068.0 432.145538 197259.0 477.982849 5254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110187 PEPMASS=369.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(4-chlorophenyl)sulfonyl]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C17H17ClO5S/c1-22-16-8-3-12(11-17(16)23-2)15(19)9-10-24(20,21)14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3 INCHIAUX=LYMGVZVSAYFQLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110187 SCANS=7753 55.018291 424129.0 58.526291 2635.0 62.274139 2276.0 73.028877 3395.0 77.158096 2665.0 78.277992 2586.0 85.241539 2778.0 116.716026 3017.0 118.675987 3537.0 137.059738 4871.0 146.082123 2674.0 158.966354 490619.0 161.059082 3380.0 162.067612 12730.0 165.054428 3294.0 193.085663 1754118.0 215.958572 3608.0 220.663589 2895.0 224.93779 2891.0 230.987366 225830.0 248.996918 23020.0 369.054626 194021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110188 PEPMASS=391.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(4-chlorophenyl)sulfonyl]propan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C17H17ClO5S/c1-22-16-8-3-12(11-17(16)23-2)15(19)9-10-24(20,21)14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3 INCHIAUX=LYMGVZVSAYFQLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110188 SCANS=7754 50.472309 2677.0 52.249229 2455.0 59.414131 2622.0 62.138302 2773.0 65.644379 2714.0 66.751358 3034.0 73.960991 2560.0 92.386833 3611.0 149.023224 20401.0 157.987335 2739.0 167.035156 4016.0 191.674088 3272.0 209.300232 7416.0 215.068466 9474.0 224.091629 18611.0 361.109741 4336.0 376.012024 2988.0 391.037079 2321403.0 409.498596 2802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110189 PEPMASS=429.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-7-[(3-methylphenyl)methyl]-8-nonylthio-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C23H32N4O2S/c1-4-5-6-7-8-9-10-14-30-23-24-20-19(21(28)25-22(29)26(20)3)27(23)16-18-13-11-12-17(2)15-18/h11-13,15H,4-10,14,16H2,1-3H3,(H,25,28,29) INCHIAUX=CWXXSXSKGKICTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110189 SCANS=7755 53.039082 4043.0 55.054741 6089.0 67.768967 3018.0 69.070107 26748.0 70.622002 2639.0 71.930687 3157.0 79.054573 26061.0 83.085663 19701.0 102.815903 3177.0 103.054199 16733.0 105.069878 1717367.0 106.07299 14436.0 131.0728 6021.0 146.096359 4109.0 160.07608 3713.0 173.107086 6228.0 199.028763 12226.0 201.102707 5060.0 211.028656 44263.0 213.043854 103307.0 223.604355 3388.0 244.108734 6749.0 257.006622 2936.0 271.118805 5217.0 303.090698 18870.0 321.737549 3391.0 323.154572 4169.0 337.169098 65406.0 397.021088 3172.0 406.385345 3293.0 429.231232 2684063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110190 PEPMASS=428.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-7-[(3-methylphenyl)methyl]-8-nonylthio-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C23H32N4O2S/c1-4-5-6-7-8-9-10-14-30-23-24-20-19(21(28)25-22(29)26(20)3)27(23)16-18-13-11-12-17(2)15-18/h11-13,15H,4-10,14,16H2,1-3H3,(H,25,28,29) INCHIAUX=CWXXSXSKGKICTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110190 SCANS=7756 74.367897 2601.0 79.054626 22486.0 92.377541 3285.0 103.054199 14454.0 105.069893 1550277.0 126.481117 2497.0 135.08046 3631.0 136.20932 4121.0 165.090729 11862.0 193.070404 2968.0 206.569412 2786.0 211.028 43042.0 221.103439 4473.0 239.060638 3587.0 263.14978 12123.0 269.102966 27720.0 284.126556 11116.0 289.165375 4441.0 297.135956 20209.0 302.08252 106978.0 311.150818 4662.0 316.0979 33746.0 323.153137 108771.0 326.17453 6914.0 340.189545 11172.0 344.130219 22579.0 351.234741 27462.0 358.147461 4774.0 368.220886 11426.0 381.2276 6796.0 383.261353 4435.0 395.242798 53379.0 428.223328 1300001.0 429.232849 15229.0 433.31076 3514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110191 PEPMASS=427.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-methyl-7-[(3-methylphenyl)methyl]-8-nonylthio-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C23H32N4O2S/c1-4-5-6-7-8-9-10-14-30-23-24-20-19(21(28)25-22(29)26(20)3)27(23)16-18-13-11-12-17(2)15-18/h11-13,15H,4-10,14,16H2,1-3H3,(H,25,28,29) INCHIAUX=CWXXSXSKGKICTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110191 SCANS=7757 66.745911 2605.0 67.687637 2521.0 79.265427 2508.0 84.732857 2238.0 85.682663 2590.0 88.770187 2416.0 104.290649 4229.0 106.335289 2941.0 115.922493 2260.0 144.020294 2649.0 194.998108 13617.0 196.006973 3995.0 207.695084 2356.0 222.961975 2813.0 253.307281 2574.0 269.103058 3290.0 278.778259 2472.0 342.979584 56761.0 362.986725 5299.0 406.979034 10833.0 426.97821 47630.0 427.218628 92542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110192 PEPMASS=356.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(4-methoxyphenyl)methyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-8-6-12(7-9-13)10-19-16(22)11-25-18-20-15-5-3-2-4-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=SWXDBTGADHLOAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110192 SCANS=7758 50.560341 2622.0 69.22718 3072.0 73.946922 4004.0 79.76992 2883.0 91.054382 15786.0 92.366463 2952.0 104.275368 3372.0 121.064789 4108755.0 132.044296 153563.0 136.19339 3487.0 138.091248 30120.0 150.054306 20983.0 157.957077 3674.0 191.027328 149549.0 219.022156 2074409.0 356.105835 422679.0 356.143036 10595.0 362.54245 3603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110193 PEPMASS=354.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(4-methoxyphenyl)methyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-8-6-12(7-9-13)10-19-16(22)11-25-18-20-15-5-3-2-4-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=SWXDBTGADHLOAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110193 SCANS=7759 52.05587 2739.0 57.975071 5146.0 67.486 2456.0 69.244743 2542.0 72.974907 5615.0 102.400177 3003.0 145.040741 40374.0 159.0439 40828.0 161.035706 34205.0 176.022659 5383.0 177.012939 49578.0 189.013718 25590.0 191.028702 170927.0 194.836365 2860.0 209.831512 11820.0 217.00798 55856.0 264.077881 89418.0 265.086853 12577.0 280.109528 2173068.0 303.245758 3997.0 320.105072 17003.0 354.092285 1072210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110194 PEPMASS=378.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(4-methoxyphenyl)methyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-8-6-12(7-9-13)10-19-16(22)11-25-18-20-15-5-3-2-4-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=SWXDBTGADHLOAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110194 SCANS=7760 59.439941 2289.0 66.731232 3467.0 79.210052 2455.0 104.267181 3065.0 121.064796 37059.0 128.505951 2430.0 144.51059 3255.0 157.949509 3263.0 211.75592 2659.0 232.040146 10732.0 234.057068 3080.0 241.003891 138520.0 378.087921 2268705.0 467.80307 3166.0 719.221008 2858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110195 PEPMASS=787.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208483 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C INCHI=InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37?,38-,40-,41+,42-,43-/m0/s1 INCHIAUX=VHKXXVVRRDYCIK-RECDSVNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110195 SCANS=7761 60.911732 3488.0 70.772858 3405.0 76.989738 2789.0 89.872147 3299.0 92.83242 3478.0 93.142906 3300.0 100.735069 3775.0 235.166397 12668.0 265.139832 41232.0 279.156281 175661.0 279.191254 7137.0 373.19693 4666.0 379.245514 30067.0 403.243561 27207.0 413.229065 88592.0 431.239807 216227.0 501.35733 4622.0 503.337616 4568.0 509.959625 4726.0 513.318481 47913.0 531.327332 98335.0 545.343811 142301.0 580.147095 3498.0 769.483704 70662.0 787.495178 1100059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110196 PEPMASS=747.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208483 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C INCHI=InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37?,38-,40-,41+,42-,43-/m0/s1 INCHIAUX=VHKXXVVRRDYCIK-RECDSVNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110196 SCANS=7762 55.05479 7462.0 57.033989 16373.0 57.07032 4842.0 65.133553 3942.0 67.05455 6954.0 69.03376 42212.0 69.070267 40760.0 71.049469 17271.0 73.958168 3388.0 81.052002 7750.0 81.070084 40235.0 83.085762 8004.0 85.065109 6059.0 92.382538 4677.0 93.070007 21114.0 95.049217 22132.0 95.085449 73704.0 97.064827 50867.0 97.101387 5933.0 99.044167 8890.0 99.080116 30535.0 101.059799 8636.0 105.070068 17382.0 105.909698 4036.0 107.085167 63365.0 109.065079 20427.0 109.101112 49725.0 111.080292 54397.0 113.059799 5584.0 113.096413 15415.0 119.085663 24418.0 121.064949 6805.0 121.100929 37788.0 123.080307 26988.0 123.116631 52955.0 125.09623 14917.0 127.075409 19030.0 133.101212 19094.0 135.079941 12581.0 135.116608 63408.0 137.095856 17732.0 137.132385 103652.0 139.075211 29415.0 139.112167 22750.0 141.091095 4172.0 141.127609 36891.0 145.100464 6357.0 147.081055 6210.0 147.116745 61797.0 149.05986 22973.0 149.096237 22329.0 149.132309 6706.0 151.07515 14465.0 151.111588 59079.0 153.127304 31877.0 161.096313 4662.0 161.132919 25943.0 163.111526 43774.0 163.148743 5384.0 165.090454 4131.0 165.127289 159029.0 167.106812 6855.0 169.122437 31767.0 171.116348 8749.0 173.132812 4317.0 175.111603 6450.0 175.147888 28861.0 177.091949 4691.0 179.142242 32692.0 181.122345 61884.0 181.158936 16799.0 183.137772 78797.0 185.117004 8545.0 189.126984 40343.0 191.106552 15688.0 191.14299 18381.0 193.159058 30219.0 197.153931 4372.0 199.131546 36617.0 203.106506 17218.0 203.14386 16839.0 205.086014 17098.0 207.137512 67925.0 209.152603 7093.0 215.106308 41641.0 217.121964 47545.0 220.670074 4056.0 221.117081 20368.0 221.153015 50040.0 225.14798 71803.0 233.26062 4373.0 239.163986 56790.0 241.159119 8222.0 245.153122 8435.0 249.153183 5016.0 249.184692 19647.0 251.199661 33658.0 257.150726 4454.0 259.169617 20131.0 264.815002 3773.0 269.151764 44995.0 277.143372 9332.0 283.169708 16762.0 287.164032 47016.0 301.179871 44690.0 303.19516 7328.0 303.23114 6070.0 313.215942 8599.0 321.240967 57994.0 337.213654 6727.0 339.252441 50974.0 355.225769 94084.0 357.264587 19198.0 369.24054 7491.0 373.236359 348033.0 381.277985 4945.0 391.246979 353722.0 399.288025 44345.0 417.299103 7295.0 425.265839 8345.0 437.30188 5313.0 443.27832 29862.0 455.315491 83023.0 461.292206 7019.0 473.325745 83763.0 491.335388 71379.0 648.859314 4327.0 693.471313 17993.0 711.480713 58282.0 729.492249 280280.0 747.502808 1537094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110197 PEPMASS=763.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208483 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C INCHI=InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37?,38-,40-,41+,42-,43-/m0/s1 INCHIAUX=VHKXXVVRRDYCIK-RECDSVNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110197 SCANS=7763 66.757393 3277.0 71.049248 2882.0 73.922737 3331.0 87.045113 55338.0 87.771042 3330.0 99.081207 7709.0 104.309067 5209.0 136.242004 3449.0 137.098557 3113.0 139.112778 19653.0 165.092636 14082.0 193.124771 3826.0 211.170654 4540.0 221.118408 16446.0 242.828369 3387.0 255.160294 55297.0 329.391052 3260.0 407.242737 13902.0 507.32724 3842.0 508.665192 3210.0 763.50116 328260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110198 PEPMASS=395.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(adamantanylcarbonylamino)-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C24H30N2O3/c1-2-29-22(27)21(10-18-14-25-20-6-4-3-5-19(18)20)26-23(28)24-11-15-7-16(12-24)9-17(8-15)13-24/h3-6,14-17,21,25H,2,7-13H2,1H3,(H,26,28) INCHIAUX=ULEUMMGDTQLOKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110198 SCANS=7764 55.155479 3019.0 56.30566 2759.0 56.38868 3458.0 73.947891 3637.0 76.318893 3391.0 79.054512 17914.0 81.069969 4672.0 93.069801 23237.0 104.277557 4595.0 105.033249 32344.0 107.085251 19700.0 130.065063 92772.0 135.116714 5658529.0 144.080734 4703.0 146.059799 24548.0 160.07515 3925.0 170.05954 30097.0 174.091415 13240.0 176.143524 7576.0 180.138428 20147.0 188.070404 209486.0 216.101578 164584.0 220.133514 62560.0 236.163483 8261.0 262.160858 3601.0 293.200256 39634.0 314.512177 3861.0 321.195465 1452448.0 331.179321 58507.0 349.190338 1291378.0 350.210327 31812.0 367.239044 30120.0 377.220612 74052.0 393.182953 6183.0 395.232269 5160165.0 397.295776 4467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110199 PEPMASS=417.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(adamantanylcarbonylamino)-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C24H30N2O3/c1-2-29-22(27)21(10-18-14-25-20-6-4-3-5-19(18)20)26-23(28)24-11-15-7-16(12-24)9-17(8-15)13-24/h3-6,14-17,21,25H,2,7-13H2,1H3,(H,26,28) INCHIAUX=ULEUMMGDTQLOKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110199 SCANS=7765 63.902401 3994.0 66.513687 3475.0 73.95092 5436.0 82.397453 4440.0 264.852997 3549.0 344.187744 5062.0 389.17807 25386.0 415.021545 4627.0 416.208618 3651.0 417.213989 12226334.0 419.421875 5274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110200 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-(adamantanylcarbonylamino)-3-indol-3-ylpropanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C24H30N2O3/c1-2-29-22(27)21(10-18-14-25-20-6-4-3-5-19(18)20)26-23(28)24-11-15-7-16(12-24)9-17(8-15)13-24/h3-6,14-17,21,25H,2,7-13H2,1H3,(H,26,28) INCHIAUX=ULEUMMGDTQLOKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110200 SCANS=7766 55.70734 2503.0 82.39975 2553.0 85.341858 2599.0 92.38192 3804.0 116.050453 3975.0 118.659492 3643.0 168.990295 2792.0 192.989197 35230.0 193.861603 2346.0 207.96875 9682.0 207.989014 5306.0 218.118698 602109.0 236.129822 16231.0 242.985474 18734.0 254.98703 5304.0 264.160492 278912.0 306.979523 3970.0 323.981171 12936.0 342.980286 10478.0 372.978149 11232.0 374.969147 2572.0 392.977295 271078.0 393.218536 905700.0 395.254791 2581.0 467.638397 3147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110201 PEPMASS=439.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-(adamantanylcarbonylamino)-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C24H30N2O3/c1-2-29-22(27)21(10-18-14-25-20-6-4-3-5-19(18)20)26-23(28)24-11-15-7-16(12-24)9-17(8-15)13-24/h3-6,14-17,21,25H,2,7-13H2,1H3,(H,26,28) INCHIAUX=ULEUMMGDTQLOKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110201 SCANS=7767 63.21167 2150.0 82.402786 2384.0 92.384811 2841.0 104.289284 2910.0 118.661652 3308.0 152.847397 2590.0 157.978683 2322.0 174.311111 2210.0 208.05426 10855.0 218.119156 60703.0 264.160431 28703.0 354.981262 13421.0 374.986908 5636.0 378.979553 11303.0 393.218597 177550.0 398.979919 11806.0 403.192291 2358.0 418.978851 21532.0 438.981537 47275.0 439.187775 5073.0 527.965149 2802.0 687.786865 2610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110202 PEPMASS=214.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-pyrrolylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)n1cccc1 INCHI=InChI=1S/C13H13NO2/c15-13(16)12(14-8-4-5-9-14)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,15,16) INCHIAUX=SSUGRWDGXQIOME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110202 SCANS=7768 50.398121 2207.0 65.996986 3896.0 66.0345 2712462.0 68.947403 2570.0 76.532059 2447.0 81.903831 2452.0 82.438622 2459.0 104.337799 2785.0 106.508453 2385.0 119.050667 4805.0 139.270737 2460.0 147.04509 432117.0 149.530731 2684.0 159.660339 2490.0 198.994614 12980.0 214.018936 14504.0 214.087463 563664.0 214.34877 2775.0 233.113098 2619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110203 PEPMASS=216.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-pyrrolylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)n1cccc1 INCHI=InChI=1S/C13H13NO2/c15-13(16)12(14-8-4-5-9-14)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,15,16) INCHIAUX=SSUGRWDGXQIOME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110203 SCANS=7769 51.944489 2604.0 58.070862 2280.0 68.049789 121514.0 75.223442 2210.0 79.05442 14342.0 80.049606 57828.0 90.890427 2580.0 91.05423 206022.0 103.054077 141942.0 105.069817 3710.0 107.048927 147779.0 120.080757 3324.0 121.064827 4941.0 127.089828 2756.0 131.04895 317424.0 133.927872 11403.0 141.509689 2860.0 143.085342 20314.0 144.080536 3743.0 149.059418 52526.0 151.9375 22887.0 153.06955 27220.0 155.073044 3187.0 168.080505 154884.0 170.096115 1838193.0 174.953476 5538.0 180.080582 5721.0 185.973389 6441.0 186.976532 2963.0 187.979233 13651.0 188.106613 62018.0 198.091766 9516.0 215.973862 145007.0 216.101517 1782328.0 253.835358 2646.0 267.107605 2912.0 320.271729 3097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110204 PEPMASS=260.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-pyrrolylpropanoic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)n1cccc1 INCHI=InChI=1S/C13H13NO2/c15-13(16)12(14-8-4-5-9-14)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,15,16) INCHIAUX=SSUGRWDGXQIOME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110204 SCANS=7770 55.80703 2670.0 71.478996 2028.0 89.190033 2328.0 107.317482 2486.0 165.054016 8605.0 166.057739 4441.0 167.06076 3674.0 183.682938 2248.0 216.053711 3905.0 260.065155 1218421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110205 PEPMASS=429.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-pyrrolylpropanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)n1cccc1 INCHI=InChI=1S/C13H13NO2/c15-13(16)12(14-8-4-5-9-14)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,15,16) INCHIAUX=SSUGRWDGXQIOME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110205 SCANS=7771 66.034531 117156.0 72.232788 2712.0 73.613228 2319.0 92.428108 3106.0 112.082611 2486.0 147.044647 25495.0 158.058777 2386.0 212.77269 3309.0 214.087128 367923.0 240.977814 3379.0 261.625793 2705.0 361.036346 4440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110206 PEPMASS=377.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cc(C)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H20N4OS/c1-13-5-8-17(9-6-13)25-19-18(20(26)23-12-22-19)24-21(25)27-11-16-10-14(2)4-7-15(16)3/h4-10,12H,11H2,1-3H3,(H,22,23,26) INCHIAUX=OJVXYGVBHPLNHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110206 SCANS=7772 50.24609 3020.0 51.023571 3801.0 62.105339 2726.0 65.038963 3999.0 79.054398 5467.0 91.054222 89303.0 95.265831 2970.0 103.054123 5792.0 104.061798 12816.0 115.053993 3973.0 117.069397 31603.0 118.75013 3725.0 119.085419 5646761.0 119.422211 4035.0 136.198761 4143.0 231.751663 3011.0 245.096954 4023.0 259.064545 90476.0 271.064056 12118.0 377.14212 3122482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110207 PEPMASS=399.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cc(C)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H20N4OS/c1-13-5-8-17(9-6-13)25-19-18(20(26)23-12-22-19)24-21(25)27-11-16-10-14(2)4-7-15(16)3/h4-10,12H,11H2,1-3H3,(H,22,23,26) INCHIAUX=OJVXYGVBHPLNHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110207 SCANS=7773 51.811649 3097.0 56.671879 2677.0 64.011681 2557.0 66.741333 3458.0 82.393433 2689.0 104.281036 2955.0 119.085411 16076.0 164.104385 2410.0 178.552353 3262.0 178.886337 2648.0 187.494263 2693.0 217.105743 4581.0 227.138626 2565.0 262.921448 3530.0 263.484619 2523.0 270.390259 2596.0 279.030487 146816.0 280.037994 196298.0 281.046509 24759.0 353.005524 2783.0 376.015991 5849.0 399.124146 2482306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110208 PEPMASS=375.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cc(C)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H20N4OS/c1-13-5-8-17(9-6-13)25-19-18(20(26)23-12-22-19)24-21(25)27-11-16-10-14(2)4-7-15(16)3/h4-10,12H,11H2,1-3H3,(H,22,23,26) INCHIAUX=OJVXYGVBHPLNHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110208 SCANS=7774 57.974819 3045.0 59.771481 2156.0 66.434311 2284.0 68.994743 5672.0 73.956612 2283.0 85.43644 2217.0 102.956627 18538.0 104.29126 2953.0 112.984879 3943.0 136.215622 3242.0 154.216858 2738.0 154.992218 4328.0 170.944 2690.0 183.986694 2741.0 197.819336 2609.0 213.991867 2455.0 225.078232 36426.0 230.985474 3126.0 238.932068 11783.0 242.986115 5500.0 255.03476 5495.0 256.042542 512429.0 258.979919 2563.0 304.983032 14160.0 306.912811 2772.0 330.980103 4802.0 334.981964 2940.0 354.97995 232080.0 374.985962 175645.0 375.12851 437160.0 724.18396 2605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110209 PEPMASS=412.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(3-methylphenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)c1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-3-2-4-13(5-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6- INCHIAUX=RHOLSEMRDFGQCE-UUASQNMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110209 SCANS=7775 61.167679 5648.0 65.998283 5122.0 68.997681 9957.0 69.008636 5539.0 70.597267 5334.0 81.993172 14391.0 88.694603 6069.0 90.732361 5765.0 91.018829 6346.0 92.383186 7933.0 106.066299 21012.0 117.462547 5612.0 120.045753 7139.0 123.019676 43280.0 125.75016 5043.0 130.029572 148520.0 131.037338 56038.0 132.045212 175863.0 144.045685 50875.0 145.028915 10638.0 146.024597 151971.0 148.040009 32110.0 149.987381 23559.0 150.995209 93807.0 156.032761 128806.0 158.02446 630769.0 159.033585 9974.0 159.05574 5315.0 160.040115 78073.0 161.071411 43495.0 162.994812 52942.0 163.088089 5790.0 164.003433 44351.0 164.998505 60682.0 166.006348 69654.0 171.056351 31011.0 172.04039 50777.0 173.035065 7829.0 174.019531 28183.0 176.035278 33933.0 178.006348 9176.0 178.990906 40149.0 185.035156 8404.0 186.019638 64810.0 187.051178 47003.0 188.035263 22457.0 188.058334 7570.0 189.066727 970544.0 190.006577 33852.0 191.985016 10015.0 194.00116 445850.0 195.008759 32389.0 197.036789 8230.0 199.050781 8287.0 200.022385 442607.0 201.030945 47827.0 207.009354 10194.0 209.258148 22546.0 213.03038 289643.0 214.037842 132386.0 215.046005 484365.0 218.001663 67649.0 221.996094 83317.0 228.017075 13830.0 229.025238 57127.0 232.988663 22235.0 233.011917 6334.0 233.996521 94446.0 237.007523 32851.0 241.02562 224979.0 241.050903 10986.0 242.032394 11218.0 243.040405 159506.0 249.006653 60447.0 250.015213 35413.0 251.022064 51478.0 261.991211 512619.0 265.002045 109734.0 265.09845 22839.0 269.020844 47335.0 275.994537 32013.0 277.002289 121581.0 278.013062 9210.0 279.017426 366155.0 282.004822 105519.0 304.112366 6775.0 304.996857 385300.0 305.09317 39064.0 306.087006 9540.0 333.087738 10386.0 339.052582 21873.0 348.098663 395399.0 376.093323 105829.0 382.057678 23039.0 383.067688 560819.0 384.075623 467423.0 409.887909 12692.0 411.063751 63352.0 411.472229 23699.0 412.070343 26555596.0 412.634949 24703.0 414.274139 11534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110210 PEPMASS=414.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(3-methylphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)c1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-3-2-4-13(5-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6- INCHIAUX=RHOLSEMRDFGQCE-UUASQNMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110210 SCANS=7776 69.862663 2189.0 82.20298 2537.0 82.853706 2699.0 82.859619 2575.0 84.740044 2767.0 97.013588 2603.0 102.662216 2778.0 104.279488 2495.0 108.08049 42117.0 120.080353 2760.0 185.331406 2522.0 189.041885 3409.0 191.984192 4030.0 194.000275 12516.0 196.015686 3447.0 206.000214 36739.0 208.011108 2739.0 215.020645 56595.0 215.660965 2532.0 219.97908 41893.0 224.010529 247151.0 236.011139 14935.0 237.989365 5203.0 244.048019 49053.0 249.006348 25680.0 249.989548 216610.0 267.016113 4272.0 273.02533 2772.0 279.016083 324948.0 297.026672 456429.0 307.010895 258696.0 320.043976 3424.0 331.172424 3204.0 372.995178 2813.0 389.98468 2720.0 396.073639 45980.0 414.084106 422275.0 424.099182 2741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110211 PEPMASS=436.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(3-methylphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)c1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-3-2-4-13(5-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6- INCHIAUX=RHOLSEMRDFGQCE-UUASQNMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110211 SCANS=7777 58.200951 2751.0 79.778687 3355.0 82.399368 2792.0 92.372093 2652.0 105.469749 2504.0 119.803307 2592.0 380.748444 3080.0 436.06604 2577931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110212 PEPMASS=825.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(3-methylphenyl)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)c1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-3-2-4-13(5-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6- INCHIAUX=RHOLSEMRDFGQCE-UUASQNMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110212 SCANS=7778 62.566891 3565.0 73.959846 3047.0 92.384377 3911.0 96.699417 4137.0 104.296127 4243.0 115.488457 3169.0 132.044983 4372.0 136.640106 3724.0 158.024689 7342.0 189.067078 15456.0 190.197647 4069.0 211.202332 6404.0 215.046463 7352.0 243.040665 4121.0 247.562622 3664.0 261.99173 8125.0 279.019623 4450.0 304.994293 5425.0 348.099457 8662.0 374.440521 3903.0 383.068207 5416.0 384.076721 7526.0 406.39032 4017.0 412.070007 786907.0 817.246399 3989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110213 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-methoxyphenyl)methyl]-2-purin-6-ylthioacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-22-11-4-2-10(3-5-11)6-16-12(21)7-23-15-13-14(18-8-17-13)19-9-20-15/h2-5,8-9H,6-7H2,1H3,(H,16,21)(H,17,18,19,20) INCHIAUX=XLJQMEUZSPZIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110213 SCANS=7779 55.74596 8595.0 73.95578 7732.0 78.046768 55198.0 91.054176 68969.0 106.04097 14737.0 118.653374 8114.0 119.035767 17681.0 120.721329 13718.0 121.064636 21939528.0 121.408928 18479.0 121.418701 7962.0 130.026001 9066.0 134.05835 157712.0 151.061432 11642.0 153.022842 11005.0 164.71759 9077.0 165.022705 1784063.0 166.120316 7511.0 167.038284 1865060.0 170.115082 8418.0 179.037674 11913.0 192.327438 8525.0 193.017548 16674391.0 193.712097 10752.0 222.043304 15391.0 330.101074 5888817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110214 PEPMASS=328.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(4-methoxyphenyl)methyl]-2-purin-6-ylthioacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-22-11-4-2-10(3-5-11)6-16-12(21)7-23-15-13-14(18-8-17-13)19-9-20-15/h2-5,8-9H,6-7H2,1H3,(H,16,21)(H,17,18,19,20) INCHIAUX=XLJQMEUZSPZIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110214 SCANS=7780 55.62796 6635.0 57.975079 14585.0 62.46825 7727.0 66.75415 7683.0 72.312859 7930.0 72.974953 40094.0 73.725212 8035.0 73.963867 7509.0 91.577057 7419.0 91.767563 8779.0 92.392227 9885.0 106.04084 15679.0 117.02063 1131718.0 118.029907 16663.0 119.036217 688604.0 120.019073 10652.0 132.033127 11884.0 132.043869 150973.0 133.039337 1059753.0 135.031296 113355.0 135.997803 13338.0 150.000427 831458.0 151.008301 745745.0 163.008423 806437.0 164.016403 11475.0 164.033539 34070.0 165.024033 1048112.0 173.034027 40224.0 191.003403 9488055.0 239.081268 17507.0 252.688217 8200.0 254.104843 7253801.0 255.170624 13026.0 269.103821 38007.0 294.098389 122291.0 326.537598 28074.0 328.087341 27713956.0 329.648254 11659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110215 PEPMASS=352.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-methoxyphenyl)methyl]-2-purin-6-ylthioacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-22-11-4-2-10(3-5-11)6-16-12(21)7-23-15-13-14(18-8-17-13)19-9-20-15/h2-5,8-9H,6-7H2,1H3,(H,16,21)(H,17,18,19,20) INCHIAUX=XLJQMEUZSPZIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110215 SCANS=7781 73.957603 2620.0 112.930313 2482.0 119.153267 2507.0 120.009789 3061.0 121.064323 3485.0 143.032806 4810.0 180.383469 2630.0 189.019958 19373.0 214.999557 39111.0 350.335724 2853.0 352.083221 3946731.0 353.79599 6001.0 366.245605 3118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110216 PEPMASS=657.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(4-methoxyphenyl)methyl]-2-purin-6-ylthioacetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-22-11-4-2-10(3-5-11)6-16-12(21)7-23-15-13-14(18-8-17-13)19-9-20-15/h2-5,8-9H,6-7H2,1H3,(H,16,21)(H,17,18,19,20) INCHIAUX=XLJQMEUZSPZIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110216 SCANS=7782 60.546101 2784.0 109.153976 3363.0 112.05983 2856.0 112.985733 4237.0 117.020683 5331.0 133.039688 3370.0 134.090988 2832.0 150.000351 4096.0 163.007263 3132.0 165.023941 5737.0 191.002838 97874.0 208.725876 14349.0 254.104584 72522.0 328.087036 434788.0 452.029266 3560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110217 PEPMASS=374.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO4/c1-3-25-20(24)19-13(2)22(17-9-8-14(23)12-15(17)19)10-11-26-18-7-5-4-6-16(18)21/h4-9,12,23H,3,10-11H2,1-2H3 INCHIAUX=WBIPQNHZBSDIPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110217 SCANS=7783 50.549782 3205.0 50.68679 3151.0 51.99202 3163.0 69.573967 2761.0 92.587219 3308.0 106.939934 2843.0 120.056992 5373.0 120.4627 3017.0 127.030724 5094.0 129.069473 5132.0 130.066208 3891.0 131.072495 25626.0 133.052444 24588.0 133.063278 4653.0 136.215271 3679.0 145.088348 3300.0 146.059814 15689.0 146.096313 158460.0 147.067673 57354.0 148.075531 20369.0 153.010239 17832.0 155.025696 60507.0 156.080063 11762.0 159.067871 26570.0 160.075455 531394.0 172.075043 22644.0 172.6035 3285.0 173.047028 185330.0 173.083252 217840.0 174.056366 30832.0 174.091141 664720.0 174.127243 17859.0 175.082214 7344.0 175.098999 173937.0 176.070343 16009.0 176.106827 7910.0 186.054962 28103.0 187.099121 20722.0 188.070862 3101.0 188.10701 41716.0 200.050079 6630.0 200.070343 164687.0 200.830444 3479.0 201.078079 314243.0 202.122314 140387.0 203.129898 34001.0 204.065308 39152.0 218.080933 105263.0 232.095673 4438.0 246.111969 77711.0 249.110428 3214.0 266.11615 5342.0 267.124237 4029.0 301.085663 210978.0 302.093506 368804.0 328.072723 2598082.0 330.124695 198426.0 345.075684 15768.0 346.082703 134925.0 346.12735 6574.0 372.251892 5441.0 374.114594 4734626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110218 PEPMASS=418.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO4/c1-3-25-20(24)19-13(2)22(17-9-8-14(23)12-15(17)19)10-11-26-18-7-5-4-6-16(18)21/h4-9,12,23H,3,10-11H2,1-2H3 INCHIAUX=WBIPQNHZBSDIPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110218 SCANS=7784 64.653793 2300.0 76.041451 2380.0 124.583199 2273.0 126.995537 20942.0 179.162521 2454.0 185.423965 2651.0 372.100922 46303.0 417.984222 10676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110219 PEPMASS=325.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(6-chloro-2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2c(F)cccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-8(14)3-2-4-9(7)15/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=UVGRVNQLRMADLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110219 SCANS=7785 51.688961 5125.0 71.07502 3646.0 107.028931 17577.0 134.553619 3717.0 142.565308 5922.0 143.005722 9242864.0 143.449005 5567.0 182.025391 229415.0 184.031906 108427.0 185.052765 3986.0 195.03186 27003.0 212.200211 5936.0 286.956268 4446.0 289.054565 22239.0 301.376862 4203.0 323.521759 6241.0 325.031311 8989331.0 326.550171 5464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110220 PEPMASS=347.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(6-chloro-2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2c(F)cccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-8(14)3-2-4-9(7)15/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=UVGRVNQLRMADLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110220 SCANS=7786 55.1665 2540.0 60.690491 2460.0 66.753723 3792.0 68.684593 2338.0 72.745293 2671.0 73.643181 2802.0 73.966263 3347.0 84.451897 2478.0 93.927254 2568.0 110.344002 2617.0 117.000923 2521.0 195.14682 2853.0 204.007355 600880.0 274.513672 2711.0 278.635223 3453.0 289.053925 19248.0 293.712616 3201.0 302.126984 3262.0 309.453583 3125.0 311.035889 17652.0 345.350677 5034.0 347.013306 3842558.0 388.040192 4924.0 700.722961 3221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110221 PEPMASS=323.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(6-chloro-2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2c(F)cccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-8(14)3-2-4-9(7)15/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=UVGRVNQLRMADLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110221 SCANS=7787 56.8745 2104.0 72.202438 2300.0 73.969208 2889.0 99.997177 2218.0 119.353607 2326.0 136.236725 3494.0 150.780731 1986.0 174.957077 3144.0 180.011261 184816.0 183.014389 11004.0 185.569809 2210.0 192.988892 10109.0 198.589233 2290.0 225.934128 2508.0 230.984863 2893.0 258.981262 4174.0 282.979187 2975.0 303.012115 37125.0 323.018951 64730.0 340.563904 2222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110222 PEPMASS=474.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4ccc(F)c(Cl)c4)CC3)c2c1 INCHI=InChI=1S/C24H25ClFN3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-17-3-5-21(26)20(25)12-17/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=BBDAHOANYVIPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110222 SCANS=7788 56.049961 198168.0 57.60471 3819.0 58.065601 127812.0 68.049843 9254.0 69.044991 6455.0 70.065498 834536.0 72.044823 29850.0 72.081146 274180.0 79.123039 3703.0 80.04985 6040.0 81.045288 4974.0 81.177818 3845.0 82.052757 76208.0 82.065514 10379.0 83.060837 15282.0 84.068497 35904.0 84.081177 6555.0 85.076233 45795.0 96.068367 21553.0 97.07608 4481926.0 98.083832 419464.0 99.091713 262332.0 111.091614 95586.0 147.043411 35080.0 172.033371 6262.0 175.03949 20140.0 175.075272 260812.0 189.091919 7037.0 191.070541 29989.0 202.529999 4754.0 203.070587 55659.0 205.085983 7715.0 216.102005 65252.0 217.086456 20953.0 229.052673 7662.0 230.118103 5948.0 242.081207 4755.0 244.095749 113635.0 244.122467 6008.0 246.111969 93205.0 256.097534 22681.0 258.112183 137567.0 258.141022 6930.0 269.073181 27496.0 270.081146 20270.0 270.11026 11036.0 272.11792 7194.0 273.123505 5294.0 273.159637 17373.0 275.139954 4463.0 286.131927 41903.0 287.136871 5641.0 288.145111 34622.0 289.154358 15745.0 299.13916 8498.0 301.154175 2821817.0 416.138885 22682.0 446.161102 8910.0 453.616119 8211.0 463.104614 4879.0 474.158569 13098693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110223 PEPMASS=472.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4ccc(F)c(Cl)c4)CC3)c2c1 INCHI=InChI=1S/C24H25ClFN3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-17-3-5-21(26)20(25)12-17/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=BBDAHOANYVIPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110223 SCANS=7789 51.513969 2731.0 66.104027 3928.0 73.95929 3816.0 82.029709 33318.0 92.386978 3847.0 123.056847 3459.0 128.539658 3390.0 132.022217 5187.0 136.218185 3439.0 144.002258 651831.0 146.683929 3900.0 156.494202 3530.0 161.02449 4722.0 161.060944 4962.0 169.982162 4895.0 170.018387 5804.0 172.034439 5738.0 173.048645 29989.0 174.032074 32822.0 175.039948 20695.0 176.049484 4057.0 183.068298 3821.0 183.997223 19612.0 187.040009 5991.0 188.035675 16795.0 189.026001 5293.0 189.04213 41326.0 190.049622 4254.0 197.048904 25328.0 200.035324 4487.0 201.024002 239469.0 201.042664 14623.0 201.078751 5403.0 202.086746 31198.0 203.071915 54192.0 207.904541 18917.0 212.035233 15650.0 213.023712 7223.0 213.043808 4648.0 214.051559 14742.0 215.05864 43600.0 216.066711 37942.0 217.074417 40159.0 218.08255 12187.0 225.024246 19012.0 227.039368 100716.0 228.067123 15940.0 229.054993 206439.0 230.082153 14765.0 241.054962 24674.0 243.077347 55073.0 246.701569 3762.0 253.054337 6710.0 254.050079 27972.0 254.106247 7340.0 255.07753 7217.0 256.085938 38331.0 257.093262 83778.0 268.065948 70722.0 269.093903 13847.0 270.0802 284229.0 271.108856 82405.0 272.116821 214036.0 272.150665 6841.0 298.095825 43924.0 299.140259 5356.0 303.855255 3784.0 327.136475 7400.0 442.100372 5062.0 443.105957 97165.0 444.111938 52223.0 471.433563 5083.0 472.145142 6692543.0 472.89267 4340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110224 PEPMASS=518.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4ccc(F)c(Cl)c4)CC3)c2c1 INCHI=InChI=1S/C24H25ClFN3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-17-3-5-21(26)20(25)12-17/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=BBDAHOANYVIPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110224 SCANS=7790 54.04771 2807.0 57.291481 2923.0 61.972759 2446.0 61.987831 12938.0 92.386108 4317.0 101.67131 2623.0 104.297043 3053.0 112.489937 2435.0 113.75753 2889.0 118.667908 2653.0 144.002457 52715.0 201.025116 22593.0 203.072159 2775.0 217.306808 2495.0 227.040024 10895.0 229.055344 17862.0 256.084778 3551.0 257.095032 3016.0 268.065979 5863.0 270.080292 30050.0 271.109985 12893.0 272.116608 15914.0 443.107697 13420.0 472.144958 669312.0 501.633972 2715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110225 PEPMASS=496.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4ccc(F)c(Cl)c4)CC3)c2c1 INCHI=InChI=1S/C24H25ClFN3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-17-3-5-21(26)20(25)12-17/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=BBDAHOANYVIPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110225 SCANS=7791 70.225868 2649.0 225.631699 2678.0 267.887146 3152.0 450.112366 5711.0 475.101166 4599.0 475.608582 6317.0 476.104218 5438.0 481.919434 3228.0 485.108154 3855.0 496.140717 1586081.0 499.010864 2916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110226 PEPMASS=364.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenoxy)ethyl]amino}-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-d ione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(Cl)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H18ClN5O3/c1-20-12-13(21(2)16(24)22(3)14(12)23)19-15(20)18-8-9-25-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3,(H,18,19) INCHIAUX=OATCSADIHHHJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110226 SCANS=7792 60.53907 3141.0 67.172218 2464.0 67.533997 3301.0 70.566521 2704.0 79.422943 2619.0 82.40078 3263.0 83.060623 38056.0 89.554916 3203.0 94.039886 2882.0 110.071136 41649.0 111.055183 26585.0 112.676582 2971.0 113.459991 2932.0 127.031273 3612.0 136.073898 3440.0 151.061188 5242.0 151.097839 24894.0 152.06897 12776.0 155.025116 28872.0 164.069016 13525.0 168.075958 21745.0 178.909821 2950.0 179.09256 393381.0 181.071991 4245.0 202.314468 3087.0 203.402496 3025.0 203.726578 2844.0 208.062729 8820.0 208.082153 77249.0 209.090439 528782.0 210.098099 27435.0 221.090973 6857.0 222.09848 16727.0 236.113724 380023.0 237.121902 18092.0 279.100098 33012.0 307.094513 45878.0 349.091064 3317.0 364.116364 3246261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110227 PEPMASS=362.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenoxy)ethyl]amino}-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-d ione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(Cl)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H18ClN5O3/c1-20-12-13(21(2)16(24)22(3)14(12)23)19-15(20)18-8-9-25-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3,(H,18,19) INCHIAUX=OATCSADIHHHJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110227 SCANS=7793 54.168072 3027.0 62.696129 2825.0 65.308762 3027.0 73.9692 3870.0 77.069672 3098.0 104.309998 2841.0 126.432327 4104.0 126.995552 6906645.0 142.03952 3303.0 213.00029 3073.0 362.102875 507601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110228 PEPMASS=408.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenoxy)ethyl]amino}-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-d ione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(Cl)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H18ClN5O3/c1-20-12-13(21(2)16(24)22(3)14(12)23)19-15(20)18-8-9-25-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3,(H,18,19) INCHIAUX=OATCSADIHHHJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110228 SCANS=7794 56.05492 2304.0 64.751846 2511.0 64.859734 2201.0 65.645233 2274.0 81.262863 2211.0 90.398079 2400.0 92.394638 2150.0 100.158218 2201.0 101.351753 2138.0 101.68177 2739.0 104.302147 2243.0 126.995453 342439.0 136.23143 2453.0 156.028564 2321.0 208.878296 10749.0 224.610382 2786.0 260.163696 2580.0 287.054291 2256.0 303.247162 3528.0 362.10257 157294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110229 PEPMASS=397.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-bromo-3-chlorophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C16H15BrClNO4/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)19-10-4-5-11(17)12(18)8-10/h4-8H,1-3H3,(H,19,20) INCHIAUX=NFZWLQORNBHQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110229 SCANS=7795 58.707211 2913.0 78.207893 2471.0 78.918617 53217.0 79.226173 2749.0 96.210114 2700.0 104.310043 4273.0 109.029114 3677.0 111.558617 3100.0 135.032349 6325.0 137.023788 17386.0 290.893555 2719.0 349.922302 16447.0 351.937988 6695.0 352.909576 29877.0 353.952911 28849.0 366.926636 13858.0 367.932678 771279.0 381.948212 86770.0 382.956543 289969.0 384.436493 3259.0 397.979828 2246161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110230 PEPMASS=399.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-bromo-3-chlorophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C16H15BrClNO4/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)19-10-4-5-11(17)12(18)8-10/h4-8H,1-3H3,(H,19,20) INCHIAUX=NFZWLQORNBHQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110230 SCANS=7796 63.608109 4290.0 65.038818 7288.0 79.054321 25671.0 81.070068 38633.0 91.054253 20124.0 92.395638 4455.0 93.033707 6540.0 93.989517 4356.0 94.041168 8714.0 95.048897 6061.0 96.056793 5210.0 104.301689 5188.0 107.048813 15751.0 108.142227 4057.0 109.06459 186579.0 111.044098 14923.0 113.022888 5942.0 122.035744 17505.0 123.04406 7040.0 124.052147 29065.0 125.058968 6838.0 128.046356 20939.0 136.040359 4305.0 137.059479 200296.0 138.067307 298412.0 139.038849 86349.0 139.075195 98002.0 141.017944 23547.0 152.046295 61679.0 153.05481 34089.0 154.062149 5435674.0 156.041809 38701.0 169.085602 4444075.0 185.080612 7499.0 195.064804 4919721.0 196.067398 7801.0 203.920624 247460.0 208.970642 9156.0 210.113098 9980.0 231.915482 142181.0 384.968384 7695.0 397.933929 4682.0 399.993378 9899030.0 402.066162 6904.0 445.053864 5282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110231 PEPMASS=433.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-bromo-3-chlorophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C16H15BrClNO4/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)19-10-4-5-11(17)12(18)8-10/h4-8H,1-3H3,(H,19,20) INCHIAUX=NFZWLQORNBHQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110231 SCANS=7797 60.555969 2636.0 82.423988 2805.0 100.642197 2904.0 108.67971 2642.0 118.690331 3441.0 166.780975 2880.0 229.912918 2727.0 257.827209 3412.0 297.900848 6037.0 353.955322 10314.0 365.886688 10966.0 367.933044 190929.0 372.175415 2984.0 381.950226 27885.0 382.956482 167581.0 397.980011 1372882.0 433.954285 40616.0 495.191895 2607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110232 PEPMASS=748.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 11-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonyl)-10,10,13,14-tetramethyl-5 ,7,8-tris(methoxycarbonyl)spiro[1,3-dithiolene-2,1'-5,6-dihydrothiino[2,3-c]qu inoline]-4-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)c(C)cc2N(C(=O)c2ccc3c(c2)OCO3)C1(C)C INCHI=InChI=1S/C34H31NO11S3/c1-15-11-18-19(12-16(15)2)35(28(36)17-9-10-20-21(13-17)46-14-45-20)33(3,4)27-22(18)34(23(29(37)41-5)24(47-27)30(38)42-6)48-25(31(39)43-7)26(49-34)32(40)44-8/h9-13H,14H2,1-8H3 INCHIAUX=IBSXCRQLMJKTBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110232 SCANS=7798 55.84597 4118.0 92.381371 3975.0 115.077179 4231.0 149.023315 392655.0 255.609894 4420.0 282.094574 8415.0 307.076813 32190.0 310.089752 21239.0 318.055939 7485.0 326.066132 42118.0 327.104248 6798.0 333.558899 4246.0 334.087463 4522.0 335.071381 6769.0 338.068756 4280.0 350.082458 41434.0 366.059174 6731.0 383.02066 45065.0 392.093842 9025.0 394.057068 16586.0 426.081665 9591.0 448.070282 13401.0 468.070068 4385.0 470.106201 15230.0 471.108948 4848.0 484.08606 105280.0 500.054352 4354.0 512.046265 6427.0 514.072937 15890.0 525.046692 300754.0 530.125122 32364.0 542.12323 46693.0 554.124023 47900.0 583.21405 4992.0 586.096741 5132.0 598.116699 8171.0 615.045593 6349.0 630.072876 30812.0 684.148254 27785.0 689.080139 84460.0 742.834473 4849.0 748.095032 6137425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110233 PEPMASS=726.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 11-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonyl)-10,10,13,14-tetramethyl-5 ,7,8-tris(methoxycarbonyl)spiro[1,3-dithiolene-2,1'-5,6-dihydrothiino[2,3-c]qu inoline]-4-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)c(C)cc2N(C(=O)c2ccc3c(c2)OCO3)C1(C)C INCHI=InChI=1S/C34H31NO11S3/c1-15-11-18-19(12-16(15)2)35(28(36)17-9-10-20-21(13-17)46-14-45-20)33(3,4)27-22(18)34(23(29(37)41-5)24(47-27)30(38)42-6)48-25(31(39)43-7)26(49-34)32(40)44-8/h9-13H,14H2,1-8H3 INCHIAUX=IBSXCRQLMJKTBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110233 SCANS=7799 51.834702 4370.0 53.002708 7649.0 55.01836 9729.0 65.039009 32210.0 65.04216 3961.0 68.99733 25712.0 76.287216 3859.0 81.071457 4270.0 95.012848 20417.0 138.079559 4163.0 139.039505 4416.0 149.0233 3663760.0 150.02684 8151.0 165.00029 36206.0 178.877197 4283.0 202.529572 5015.0 208.971878 6508.0 264.96228 28385.0 267.070923 96083.0 276.98468 29993.0 280.077728 6206.0 282.094086 254226.0 293.744171 4585.0 310.089081 467437.0 323.020935 67114.0 323.05896 6589.0 338.084076 439194.0 360.069489 7735.0 370.110229 902297.0 426.027191 48855.0 457.529633 4902.0 484.087677 45224.0 486.100403 21696.0 500.066711 4535.0 518.126709 256354.0 634.063538 47864.0 662.063965 55622.0 666.091736 2758963.0 694.086304 352197.0 694.227783 8140.0 711.077698 21561.0 726.112793 786805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110234 PEPMASS=388.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-methoxy-2-methyl-1-phenylindole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C19H18BrNO3/c1-4-24-19(22)18-12(2)21(13-8-6-5-7-9-13)16-11-15(20)17(23-3)10-14(16)18/h5-11H,4H2,1-3H3 INCHIAUX=KKDMHTWNMLCNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110234 SCANS=7800 55.756241 2442.0 67.364014 2713.0 72.332817 2460.0 82.392387 3365.0 92.369698 3883.0 98.053352 2866.0 104.275124 3969.0 109.273003 2625.0 135.906982 2443.0 145.769104 3011.0 188.373596 2609.0 222.090866 25065.0 234.090759 4950.0 235.09906 4827.0 236.106781 42821.0 237.11441 142160.0 238.086319 2909.0 250.122284 56113.0 252.101471 6093.0 262.084808 20441.0 263.094025 53549.0 264.101135 44254.0 265.145477 41194.0 266.080505 38298.0 280.095886 47327.0 281.103943 198561.0 294.111176 53051.0 300.001312 46147.0 301.010101 26868.0 309.135254 918329.0 315.024628 98562.0 326.987335 19712.0 342.01181 396189.0 343.992249 4904.0 359.014465 5641.0 360.022308 23717.0 388.053497 1017124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110235 PEPMASS=443.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-(N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carbamoyl)benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1 INCHI=InChI=1S/C27H26N2O4/c1-18-23(14-15-28-26(30)20-8-10-21(11-9-20)27(31)32-2)24-16-22(12-13-25(24)29-18)33-17-19-6-4-3-5-7-19/h3-13,16,29H,14-15,17H2,1-2H3,(H,28,30) INCHIAUX=NQYPLDLTZINCIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110235 SCANS=7801 54.578579 3707.0 65.03891 23249.0 68.284813 3727.0 72.698692 4209.0 86.349617 5043.0 91.054237 2326740.0 94.695053 4102.0 103.054024 20464.0 104.335289 4302.0 115.053886 6945.0 117.069641 714254.0 120.080742 5468.0 122.059303 21641.0 132.080582 6429.0 133.064209 5127.0 138.994034 54049.0 139.997559 27407.0 144.081116 5051.0 145.065018 6568.0 145.088715 35044.0 146.060059 16870.0 148.075714 45352.0 160.075333 611033.0 162.090866 15694.0 163.038528 408937.0 169.064392 5714.0 171.066879 6190.0 172.062256 4404.0 172.075211 275163.0 173.083176 1659592.0 174.090942 139204.0 180.065659 5918.0 186.090958 433966.0 188.093475 5059.0 206.080719 581990.0 209.267914 20486.0 234.089874 19490.0 235.09758 6914.0 236.103088 4945.0 236.143097 85744.0 238.121887 24823.0 248.105957 9961.0 249.114304 77584.0 250.121094 9424.0 251.122589 4855.0 255.166626 4412.0 262.12204 8136.0 263.128448 25963.0 264.137604 9576433.0 334.126556 4241.0 351.132721 70404.0 352.139526 26628.0 365.148621 67755.0 387.170319 4384.0 394.444153 4866.0 397.129395 15846.0 398.133057 109176.0 403.332306 4284.0 408.156586 62515.0 411.170441 56169.0 414.167877 6324.0 425.183899 127887.0 426.16864 290109.0 429.180054 21487.0 443.195282 5122602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110236 PEPMASS=465.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-(N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carbamoyl)benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1 INCHI=InChI=1S/C27H26N2O4/c1-18-23(14-15-28-26(30)20-8-10-21(11-9-20)27(31)32-2)24-16-22(12-13-25(24)29-18)33-17-19-6-4-3-5-7-19/h3-13,16,29H,14-15,17H2,1-2H3,(H,28,30) INCHIAUX=NQYPLDLTZINCIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110236 SCANS=7802 58.92062 3893.0 60.57058 4507.0 64.114632 3792.0 74.17543 4053.0 156.884705 4011.0 182.057281 391595.0 183.064682 4980.0 211.083832 68931.0 214.04718 31109.0 220.744278 3650.0 221.417801 4841.0 374.122772 4639484.0 376.051849 4338.0 406.167236 8604.0 415.151306 4481.0 424.151611 30175.0 462.596405 5788.0 465.177429 11982432.0 467.783264 6792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110237 PEPMASS=441.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-(N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carbamoyl)benzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1 INCHI=InChI=1S/C27H26N2O4/c1-18-23(14-15-28-26(30)20-8-10-21(11-9-20)27(31)32-2)24-16-22(12-13-25(24)29-18)33-17-19-6-4-3-5-7-19/h3-13,16,29H,14-15,17H2,1-2H3,(H,28,30) INCHIAUX=NQYPLDLTZINCIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110237 SCANS=7803 76.977753 2959.0 79.493011 3047.0 82.777229 2640.0 92.429314 4093.0 134.884384 2727.0 144.045563 4217.0 145.053192 3267.0 154.990494 124378.0 158.061295 35401.0 159.069305 11535.0 161.047211 2954.0 173.048599 20789.0 174.95665 12187.0 176.035477 5197.0 178.051117 15151.0 188.03511 5442.0 191.058746 140031.0 208.772507 8333.0 223.04866 327065.0 242.106842 13777.0 257.129761 100292.0 304.91275 23546.0 305.880524 2978.0 311.022491 3181.0 316.982056 13355.0 336.990753 11301.0 350.127441 1769323.0 354.979279 6472.0 356.991486 3891.0 380.98233 3956.0 395.118103 6752.0 400.978241 3608.0 420.975647 13989.0 440.989288 44166.0 441.182037 913082.0 483.744385 3021.0 498.782959 3407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110238 PEPMASS=487.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-(N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carbamoyl)benzoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1 INCHI=InChI=1S/C27H26N2O4/c1-18-23(14-15-28-26(30)20-8-10-21(11-9-20)27(31)32-2)24-16-22(12-13-25(24)29-18)33-17-19-6-4-3-5-7-19/h3-13,16,29H,14-15,17H2,1-2H3,(H,28,30) INCHIAUX=NQYPLDLTZINCIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110238 SCANS=7804 79.434303 2693.0 98.803452 2647.0 100.928619 2230.0 112.985603 4569.0 118.724091 2714.0 159.093033 2844.0 185.500824 2889.0 190.649521 2449.0 191.059082 6388.0 216.107651 2443.0 223.048447 37823.0 245.166702 2920.0 266.988617 4081.0 316.984131 13245.0 324.172821 4214.0 350.126984 97962.0 366.180939 3251.0 380.00647 2746.0 382.973541 4781.0 388.240204 11737.0 402.980804 10077.0 412.666016 2555.0 441.182068 222892.0 466.978821 4159.0 486.980377 29162.0 487.269684 12860.0 891.136108 2898.0 968.289062 3381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110239 PEPMASS=299.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capensine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C INCHI=InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 INCHIAUX=QJZRVRVZRIXGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110239 SCANS=7805 59.145771 2167.0 61.51255 2279.0 68.181213 2262.0 69.07019 14178.0 69.818382 2906.0 101.003159 10371.0 104.265457 3635.0 105.570847 2351.0 113.601051 2815.0 125.130638 2840.0 136.183594 2402.0 197.97374 3575.0 212.006271 5056.0 216.499817 2632.0 224.775314 2518.0 230.018234 1015086.0 231.026001 1265291.0 238.978149 2635.0 240.230103 2724.0 248.028442 48808.0 249.036667 33691.0 271.044586 16520.0 272.052368 21084.0 298.099884 2523.0 299.090088 160273.0 312.464203 2616.0 317.097534 5043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110240 PEPMASS=277.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capensine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C INCHI=InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 INCHIAUX=QJZRVRVZRIXGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110240 SCANS=7806 62.505981 2422.0 69.07019 59945.0 77.306412 2722.0 82.237007 2607.0 86.402412 2901.0 107.049057 22001.0 122.221786 2497.0 135.043549 14987.0 149.02327 120606.0 153.053864 25559.0 163.038864 97676.0 165.054459 3243.0 165.169983 2709.0 177.017334 14321.0 181.049316 65464.0 183.40358 3225.0 193.050552 3741.0 194.020615 74103.0 208.265274 3622.0 209.044281 4070054.0 209.827774 5476.0 212.946335 4891.0 215.042755 2773.0 221.043976 51388.0 230.955887 6270.0 235.060059 19416.0 277.106842 169008.0 277.140442 17126.0 277.175201 37260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110241 PEPMASS=275.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Capensine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C INCHI=InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 INCHIAUX=QJZRVRVZRIXGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110241 SCANS=7807 60.19035 2633.0 79.836357 2397.0 92.376579 2754.0 136.20993 2870.0 166.977432 2101.0 190.999054 29551.0 205.014832 11247.0 206.022186 91743.0 206.04425 3473.0 206.897415 14653.0 207.026596 3378.0 209.972458 2368.0 217.013992 23143.0 233.093918 16273.0 245.0457 2778.0 260.069519 109536.0 274.889587 3981.0 275.092926 211954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110242 PEPMASS=329.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,5-dihydroxy-1,8-dinitroanthracene-9,10-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 INCHI=InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H INCHIAUX=GJCHQJDEYFYWER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110242 SCANS=7808 52.874119 2159.0 58.415699 2460.0 72.024147 2396.0 73.962051 2697.0 74.248734 2619.0 75.96479 2753.0 90.93338 17262.0 104.299477 2874.0 120.009247 3032.0 123.008636 11093.0 136.225967 3507.0 146.923447 3672.0 150.049973 2419.0 163.004196 4146.0 170.025085 4431.0 180.989258 2795.0 181.02948 4642.0 185.025101 5589.0 187.025558 2654.0 192.928894 11391.0 192.988922 3484.0 197.024277 70933.0 210.019867 14094.0 213.019272 23053.0 225.01886 19389.0 229.014633 3654.0 238.014725 10038.0 241.014755 13354.0 242.984283 9038.0 253.014801 11240.0 254.756561 2692.0 257.010956 4094.0 287.00769 14372.0 299.007019 64448.0 303.528015 3101.0 308.978973 12362.0 329.005157 1446492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110243 PEPMASS=348.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-dihydroxy-1,8-dinitroanthracene-9,10-dione CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 INCHI=InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H INCHIAUX=GJCHQJDEYFYWER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110243 SCANS=7809 50.760841 2164.0 92.371101 2384.0 104.276741 2527.0 120.546303 2388.0 348.045593 23643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110244 PEPMASS=353.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-dihydroxy-1,8-dinitroanthracene-9,10-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 INCHI=InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H INCHIAUX=GJCHQJDEYFYWER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110244 SCANS=7810 54.637081 2265.0 56.90659 2266.0 80.947739 3160.0 91.897522 2449.0 99.036407 2386.0 101.86422 2269.0 120.79258 2058.0 141.996475 2155.0 256.15921 2268.0 311.876892 2540.0 353.001007 100901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110245 PEPMASS=429.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-(4-hydroxyphenyl)-2-{3-methyl-2-[(phenylmethoxy)carbonylamino]butanoy lamino}propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)OCc1ccccc1)C(C)C INCHI=InChI=1S/C23H28N2O6/c1-15(2)20(25-23(29)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)30-3)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,13-14H2,1-3H3,(H,24,27)(H,25,29) INCHIAUX=SWPXBDJUGLEKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110245 SCANS=7811 55.05479 13339.0 65.038971 16561.0 68.182007 2545.0 72.081078 165237.0 72.24366 2806.0 82.390732 2982.0 84.163277 3443.0 88.913803 2528.0 91.054314 1208423.0 92.364159 3784.0 135.067368 4005.0 136.07547 108054.0 136.086624 4249.0 137.059631 16127.0 147.043884 5584.0 148.075439 11125.0 162.127426 126957.0 162.141739 5297.0 179.070007 33640.0 179.26123 3293.0 191.070328 19370.0 195.080704 6621.0 196.096542 176018.0 202.633057 2881.0 209.095901 81414.0 226.122192 289186.0 227.106277 87284.0 234.111435 21810.0 237.091019 19004.0 269.116638 133650.0 276.285828 2731.0 286.143188 723944.0 325.191772 21332.0 367.199432 3381.0 369.180939 5545.0 385.211273 682540.0 397.173889 32536.0 429.201416 46259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110246 PEPMASS=451.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-(4-hydroxyphenyl)-2-{3-methyl-2-[(phenylmethoxy)carbonylamino]butanoy lamino}propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)OCc1ccccc1)C(C)C INCHI=InChI=1S/C23H28N2O6/c1-15(2)20(25-23(29)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)30-3)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,13-14H2,1-3H3,(H,24,27)(H,25,29) INCHIAUX=SWPXBDJUGLEKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110246 SCANS=7812 55.91354 2853.0 60.69495 3004.0 62.44418 2856.0 66.21106 3267.0 92.368233 3572.0 110.913857 3169.0 119.883926 2764.0 136.195557 3176.0 314.650818 3416.0 324.14566 3320.0 343.12616 15104.0 398.11261 2936.0 407.192322 24759.0 451.182922 4165983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110247 PEPMASS=473.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 3-(4-hydroxyphenyl)-2-{3-methyl-2-[(phenylmethoxy)carbonylamino]butanoy lamino}propanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)OCc1ccccc1)C(C)C INCHI=InChI=1S/C23H28N2O6/c1-15(2)20(25-23(29)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)30-3)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,13-14H2,1-3H3,(H,24,27)(H,25,29) INCHIAUX=SWPXBDJUGLEKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110247 SCANS=7813 73.67588 2838.0 82.400253 2816.0 129.206955 2608.0 136.21228 3138.0 137.264206 2725.0 140.42868 2725.0 141.066727 103098.0 209.787292 3082.0 209.807419 5380.0 213.087845 137336.0 238.722107 2392.0 319.12973 569618.0 433.194122 2687.0 473.262085 3211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110248 PEPMASS=427.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 3-(4-hydroxyphenyl)-2-{3-methyl-2-[(phenylmethoxy)carbonylamino]butanoy lamino}propanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)OCc1ccccc1)C(C)C INCHI=InChI=1S/C23H28N2O6/c1-15(2)20(25-23(29)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)30-3)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,13-14H2,1-3H3,(H,24,27)(H,25,29) INCHIAUX=SWPXBDJUGLEKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110248 SCANS=7814 60.62027 2781.0 66.735352 2949.0 76.455467 2657.0 89.150833 2541.0 98.01194 2829.0 101.850838 2729.0 136.195358 2985.0 137.160721 2862.0 138.056 11505.0 141.066971 257287.0 173.764282 2484.0 181.062119 9124.0 192.988388 3444.0 213.088242 419456.0 244.098129 13813.0 319.129944 995627.0 342.98053 15943.0 362.983887 3475.0 426.986633 13742.0 435.442688 2710.0 440.572479 2792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110249 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110249 SCANS=7815 73.172028 2747.0 104.29615 2816.0 136.219589 4213.0 140.33017 2661.0 145.830307 2336.0 146.961212 5547.0 154.165466 2624.0 174.955795 131590.0 242.943253 91428.0 244.621552 2746.0 265.624603 2741.0 284.032257 115239.0 285.040375 466494.0 310.92984 33955.0 338.699219 2998.0 378.920624 5117.0 400.834808 3248.0 447.093475 907719.0 649.167725 3092.0 893.37738 3190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110250 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110250 SCANS=7816 55.150211 4513.0 60.529789 4535.0 61.907681 4635.0 62.793652 3943.0 82.386436 4888.0 85.028549 5241.0 92.361687 3952.0 118.634483 5666.0 136.192719 4027.0 153.018036 15160.0 213.534958 4568.0 226.349365 4941.0 270.052155 8880.0 285.802612 19608.0 287.054871 18569192.0 288.313873 19500.0 449.10733 3698499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110251 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110251 SCANS=7817 73.952492 4358.0 79.169487 3559.0 104.280701 4504.0 121.140007 3780.0 146.961044 8248.0 151.003189 3401.0 153.745407 3245.0 174.083389 3257.0 174.956268 189576.0 181.729324 3673.0 187.805206 3605.0 242.943909 145349.0 269.045868 5354.0 284.032776 941537.0 285.040741 4089470.0 297.040161 16513.0 299.058899 5961.0 310.930878 66992.0 327.051544 71799.0 339.15741 3778.0 378.917328 18654.0 444.631592 4931.0 447.09375 8447176.0 449.580231 6116.0 552.082886 3434.0 554.782043 3912.0 789.90332 3899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110252 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110252 SCANS=7818 58.593819 3627.0 116.359688 4039.0 118.621094 3051.0 128.63475 3304.0 148.214966 3272.0 153.018265 6539.0 285.796143 6752.0 287.054413 8465509.0 288.320862 7312.0 309.566833 3982.0 370.882111 28352.0 388.892181 14933.0 449.106873 1903824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110253 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110253 SCANS=7819 73.959297 7365.0 116.384888 4945.0 143.871841 5339.0 182.455292 5023.0 208.161026 19339.0 284.002869 7148.0 284.032501 569317.0 285.040466 2913215.0 286.044983 6430.0 297.038971 6165.0 299.055786 6434.0 327.05069 51472.0 447.093536 9290370.0 448.096832 30748.0 895.195923 137408.0 896.041626 5863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110254 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110254 SCANS=7820 73.482483 4011.0 77.022324 3771.0 84.497993 3971.0 94.712578 4483.0 203.519058 3783.0 219.866364 4450.0 261.762329 4135.0 266.396851 3947.0 277.037079 4404.0 280.404358 4056.0 284.032257 130987.0 285.040527 780852.0 327.050293 19986.0 447.093658 2616043.0 739.766479 4392.0 895.190674 47813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110255 PEPMASS=471.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110255 SCANS=7821 50.6623 2323.0 92.37056 3189.0 144.815018 2500.0 309.035828 27897.0 471.089355 794344.0 489.098694 4636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110256 PEPMASS=337.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-cyanophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C17H12N4O2S/c18-9-11-4-3-5-12(8-11)19-15(22)10-24-17-20-14-7-2-1-6-13(14)16(23)21-17/h1-8H,10H2,(H,19,22)(H,20,21,23) INCHIAUX=BUBOGXXHLZNYJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110256 SCANS=7822 54.270309 2740.0 54.839699 2789.0 60.529888 3778.0 61.02446 2348.0 73.941597 3462.0 81.699112 3293.0 82.386909 4091.0 131.060638 36330.0 132.044327 891442.0 145.039322 6497.0 150.054886 163410.0 191.027191 522481.0 216.438187 3226.0 219.022064 4035919.0 219.861633 3783.0 241.572739 2910.0 304.788696 3091.0 311.904938 3046.0 337.074829 499244.0 337.160278 12484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110257 PEPMASS=335.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-cyanophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C17H12N4O2S/c18-9-11-4-3-5-12(8-11)19-15(22)10-24-17-20-14-7-2-1-6-13(14)16(23)21-17/h1-8H,10H2,(H,19,22)(H,20,21,23) INCHIAUX=BUBOGXXHLZNYJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110257 SCANS=7823 57.975262 17275.0 66.343628 2463.0 73.953232 2728.0 74.190483 3268.0 82.399643 2858.0 117.045914 110685.0 130.042404 2889.0 136.209351 3398.0 138.34906 3039.0 142.040726 80905.0 142.052109 4350.0 145.040436 34494.0 161.035263 18538.0 177.012802 220198.0 189.012985 88353.0 191.028458 178514.0 210.703583 3583.0 217.00766 690026.0 261.078278 4167883.0 335.060944 806587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110258 PEPMASS=359.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-cyanophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C17H12N4O2S/c18-9-11-4-3-5-12(8-11)19-15(22)10-24-17-20-14-7-2-1-6-13(14)16(23)21-17/h1-8H,10H2,(H,19,22)(H,20,21,23) INCHIAUX=BUBOGXXHLZNYJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110258 SCANS=7824 60.532959 2169.0 76.386681 2446.0 92.365692 2721.0 111.757767 2367.0 136.30043 2408.0 157.956726 2965.0 175.928879 2565.0 215.023575 2960.0 219.022522 9494.0 224.539948 2301.0 241.003464 4607.0 359.056732 1420816.0 380.016083 2460.0 381.019104 2674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110259 PEPMASS=461.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-methoxy-2-oxochromen-3-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]et hyl}carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)c(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2c1 INCHI=InChI=1S/C23H19F3N2O5/c1-12-16(17-11-15(33-23(24,25)26)3-5-19(17)28-12)7-8-27-21(29)18-10-13-9-14(31-2)4-6-20(13)32-22(18)30/h3-6,9-11,28H,7-8H2,1-2H3,(H,27,29) INCHIAUX=HSWBITURAMAVPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110259 SCANS=7825 59.54179 3667.0 66.750877 3999.0 75.856377 3342.0 82.406258 3522.0 88.905243 3138.0 107.768669 4009.0 129.069382 23172.0 156.080444 35963.0 157.087982 23028.0 161.059921 24985.0 174.090591 19535.0 176.086426 23080.0 202.048416 5172.0 203.035431 4542.0 214.046936 6502.0 214.123764 4027.0 216.064117 7919.0 220.060562 40194.0 221.044113 162739.0 227.05481 85782.0 241.071899 4197.0 242.078201 7177677.0 243.062546 3711.0 246.075134 47181.0 324.894165 4252.0 352.088867 3716.0 375.13269 48191.0 392.877655 4329.0 443.118744 6953.0 461.130951 2717418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110260 PEPMASS=483.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-methoxy-2-oxochromen-3-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]et hyl}carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)c(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2c1 INCHI=InChI=1S/C23H19F3N2O5/c1-12-16(17-11-15(33-23(24,25)26)3-5-19(17)28-12)7-8-27-21(29)18-10-13-9-14(31-2)4-6-20(13)32-22(18)30/h3-6,9-11,28H,7-8H2,1-2H3,(H,27,29) INCHIAUX=HSWBITURAMAVPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110260 SCANS=7826 55.91151 3157.0 60.541801 3283.0 73.958473 4034.0 76.183243 2968.0 79.816017 3717.0 88.032509 2953.0 89.569809 2857.0 92.38443 3952.0 97.517273 2594.0 99.288589 3004.0 106.951302 2819.0 110.342628 3252.0 142.931946 3602.0 213.108948 2973.0 288.922638 3427.0 468.083557 4428.0 483.113312 4853659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110261 PEPMASS=459.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-methoxy-2-oxochromen-3-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]et hyl}carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)c(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2c1 INCHI=InChI=1S/C23H19F3N2O5/c1-12-16(17-11-15(33-23(24,25)26)3-5-19(17)28-12)7-8-27-21(29)18-10-13-9-14(31-2)4-6-20(13)32-22(18)30/h3-6,9-11,28H,7-8H2,1-2H3,(H,27,29) INCHIAUX=HSWBITURAMAVPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110261 SCANS=7827 74.583817 3133.0 78.73571 2843.0 82.423347 4104.0 84.990494 29890.0 92.408173 2868.0 96.008972 7452.0 118.688362 3198.0 132.021805 184329.0 142.862427 3096.0 147.045364 327302.0 156.210953 3463.0 159.032608 75759.0 160.016632 46252.0 173.04747 4870.0 174.056061 64356.0 174.956573 4278.0 175.040207 355513.0 177.056427 3189.0 191.035141 23601.0 195.714066 3521.0 208.3414 16880.0 216.070267 2802.0 217.038177 90134.0 218.044159 12226.0 230.081146 3110.0 232.061981 30416.0 240.065018 5701.0 255.075012 24327.0 281.052856 27201.0 283.070129 158944.0 287.671753 3497.0 323.065613 18146.0 335.065125 5866.0 354.980469 29455.0 362.611542 3395.0 374.984955 17737.0 392.983154 3513.0 415.128052 20418.0 418.977966 5127.0 438.978424 7599.0 459.11792 3811831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110262 PEPMASS=505.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-methoxy-2-oxochromen-3-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]et hyl}carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)c(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2c1 INCHI=InChI=1S/C23H19F3N2O5/c1-12-16(17-11-15(33-23(24,25)26)3-5-19(17)28-12)7-8-27-21(29)18-10-13-9-14(31-2)4-6-20(13)32-22(18)30/h3-6,9-11,28H,7-8H2,1-2H3,(H,27,29) INCHIAUX=HSWBITURAMAVPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110262 SCANS=7828 58.662739 2239.0 61.717171 2528.0 72.730179 2900.0 84.99057 3149.0 88.780853 2400.0 112.986023 2556.0 132.021667 5910.0 147.045258 35905.0 159.032349 12794.0 160.016373 2749.0 164.927155 9785.0 174.056366 5387.0 174.955994 3262.0 175.039612 41501.0 191.034927 3442.0 217.038269 5134.0 232.914185 6337.0 235.012268 2540.0 255.076691 3734.0 283.066772 7032.0 300.904175 4063.0 304.982697 12192.0 354.979218 14709.0 368.889038 5099.0 420.972168 4095.0 459.117767 611009.0 484.975433 5298.0 504.976654 30807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110263 PEPMASS=444.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(4-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O4/c1-17-21(22-7-3-4-8-23(22)28-17)13-14-27-26(31)24(16-20-6-5-15-33-20)29-25(30)18-9-11-19(32-2)12-10-18/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=NXFICBFQXYEHSU-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110263 SCANS=7829 51.786911 3267.0 81.033463 4113.0 92.025772 6312.0 99.041397 3980.0 106.028427 17188.0 109.02816 3726.0 125.059853 6140.0 135.044037 3564531.0 143.073029 17188.0 145.090012 3769.0 157.087875 15315.0 158.096451 4931203.0 159.080154 18407.0 162.019028 31694.0 166.322464 3756.0 175.122971 2670542.0 209.043427 4671.0 209.694855 4706.0 214.086243 17593.0 224.046677 4314.0 224.070404 24926.0 226.086761 27390.0 241.073196 27964.0 242.080963 277587.0 244.09761 5150.0 255.053772 15659.0 268.926392 4224.0 270.075867 7161420.0 271.233704 5455.0 282.359131 4292.0 443.612305 4257.0 444.119476 9040.0 444.191071 216220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110264 PEPMASS=442.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(4-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O4/c1-17-21(22-7-3-4-8-23(22)28-17)13-14-27-26(31)24(16-20-6-5-15-33-20)29-25(30)18-9-11-19(32-2)12-10-18/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=NXFICBFQXYEHSU-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110264 SCANS=7830 59.745529 2534.0 70.399277 2459.0 78.728203 2563.0 83.503967 3082.0 104.309471 3525.0 106.029831 4075.0 107.037689 31065.0 108.021393 4567.0 113.896767 2907.0 134.024536 28951.0 145.221786 2844.0 146.02475 17972.0 149.035156 3992.0 150.056107 33502.0 156.08197 4878.0 171.045105 13535.0 172.053055 17410.0 173.108521 89233.0 185.429352 2780.0 198.055878 4429.0 199.064407 25797.0 199.088028 38501.0 200.048111 80418.0 214.087494 33610.0 215.071457 86328.0 227.060211 31020.0 240.069901 2851.0 242.082657 48619.0 252.054443 12761.0 257.093231 36780.0 267.077698 102449.0 280.085693 12266.0 285.088257 78922.0 307.14624 5808.0 388.167297 3295.0 424.167236 15836.0 442.177399 1578271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110265 PEPMASS=466.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(4-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O4/c1-17-21(22-7-3-4-8-23(22)28-17)13-14-27-26(31)24(16-20-6-5-15-33-20)29-25(30)18-9-11-19(32-2)12-10-18/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=NXFICBFQXYEHSU-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110265 SCANS=7831 62.977188 3155.0 64.265732 3803.0 85.377663 3346.0 90.025177 3813.0 130.115158 3749.0 151.760132 4579.0 158.096497 38591.0 187.048325 6390.0 197.10527 49239.0 207.876022 4569.0 292.056824 7020.0 309.08432 14374.0 448.161743 15238.0 451.146851 4973.0 463.584747 24763.0 466.173492 11221272.0 468.784485 17853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110266 PEPMASS=488.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(4-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O4/c1-17-21(22-7-3-4-8-23(22)28-17)13-14-27-26(31)24(16-20-6-5-15-33-20)29-25(30)18-9-11-19(32-2)12-10-18/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=NXFICBFQXYEHSU-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110266 SCANS=7832 64.076218 2215.0 66.841209 2087.0 69.019119 2532.0 69.34201 2503.0 104.306908 3712.0 200.048309 2593.0 220.287384 2990.0 354.892578 2609.0 442.177856 61252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110267 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-10(24-2)6-11(5-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=MYYNHJHMAZNFII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110267 SCANS=7833 87.68766 2791.0 92.386467 3163.0 98.012573 2702.0 104.10228 3852.0 134.059174 11099.0 136.07515 3896.0 151.061371 13963.0 154.086151 43211.0 162.054123 13331.0 166.086227 91679.0 172.891556 2922.0 176.069778 13015.0 177.077957 40673.0 181.017609 230567.0 183.033279 4932.0 192.065903 5695.0 194.081024 54012.0 195.03334 1114454.0 213.043777 7551.0 223.028122 5807925.0 236.060638 6753.0 335.356354 3418.0 358.09494 3286.0 376.106628 514871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110268 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-10(24-2)6-11(5-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=MYYNHJHMAZNFII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110268 SCANS=7834 52.15572 2632.0 57.974991 2808.0 70.694748 2664.0 73.973534 3913.0 79.0298 6079.0 82.418808 2450.0 104.312187 3808.0 134.022263 3091.0 136.244659 3603.0 149.046722 487103.0 152.029236 25225.0 160.040405 2569.0 164.05751 3037.0 165.041733 17230.0 176.035065 20562.0 177.06691 3155.0 179.003586 15751.0 180.011002 710462.0 181.018829 334348.0 193.018143 34770.0 193.990845 22063.0 195.03447 160299.0 208.006271 3118.0 209.015091 27863.0 212.99411 3596.0 221.01384 117932.0 224.038467 142209.0 240.157959 2718.0 285.086243 5114.0 300.110229 128274.0 331.0867 10832.0 374.092621 1520149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110269 PEPMASS=398.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-10(24-2)6-11(5-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=MYYNHJHMAZNFII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110269 SCANS=7835 82.409279 3201.0 104.298523 3977.0 116.989807 3035.0 118.669098 4042.0 135.561493 2775.0 136.227036 3566.0 173.043335 25248.0 185.421539 3537.0 204.007339 128326.0 204.029129 4444.0 205.015488 4357.0 213.037964 6586.0 214.047729 5892.0 216.064789 29122.0 217.015167 14576.0 245.01001 192331.0 245.038651 6276.0 251.114578 3551.0 366.194977 3307.0 383.065765 12007.0 396.038574 3908.0 397.578491 14634.0 398.088928 6151574.0 400.154541 4971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110270 PEPMASS=749.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-10(24-2)6-11(5-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=MYYNHJHMAZNFII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110270 SCANS=7836 136.245972 3498.0 149.04657 75655.0 152.028351 5055.0 156.631409 3448.0 180.01088 108308.0 181.018982 51821.0 193.018387 4786.0 195.034134 19501.0 195.133331 3898.0 195.520447 3435.0 221.013458 16570.0 224.038025 16162.0 242.180679 3218.0 300.110748 18350.0 356.993347 3428.0 374.092529 582110.0 425.854553 3272.0 729.911804 3921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110271 PEPMASS=221.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Chlro-1-tetrahydronorharmanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1NCCc2c1[nH]c1c(Cl)cccc21 INCHI=InChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15) INCHIAUX=ILCLBYYAGZLAGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110271 SCANS=7837 90.976784 53551.0 92.357773 3299.0 99.124062 4346.0 100.16581 2977.0 101.949989 25792.0 119.960938 5018.0 130.065094 4485.0 131.072769 26321.0 140.050369 4352.0 143.07283 38707.0 156.974319 15164.0 157.076035 89371.0 158.083878 566549.0 159.005585 4010.0 161.002686 15008.0 164.02623 56088.0 166.041794 416741.0 174.984833 127847.0 175.027466 5406.0 176.026352 41070.0 178.041809 282789.0 179.947983 6538.0 179.9646 5510.0 179.990189 14365.0 186.078964 5922.0 191.035629 23017.0 192.021072 132045.0 192.04483 93649.0 193.052689 2127464.0 194.036987 58683.0 197.956604 9936.0 197.974762 50446.0 198.000961 130310.0 203.037155 100347.0 204.02153 61041.0 213.099045 3039.0 215.983963 14415.0 221.047531 10451970.0 222.030151 25526.0 239.058746 11475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110272 PEPMASS=341.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-methyl-8-{[3-(trifluoromethyl)phenyl]methylthio}hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11F3N4OS/c1-21-11-10(12(22)19-7-18-11)20-13(21)23-6-8-3-2-4-9(5-8)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,19,22) INCHIAUX=WGCHSAGAVGYEMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110272 SCANS=7838 53.76807 3485.0 54.055809 3703.0 60.118229 3023.0 63.30407 3718.0 63.89613 3341.0 66.746857 4272.0 70.127197 3501.0 72.419479 3373.0 75.045578 3656.0 82.400459 3656.0 92.381699 3690.0 109.04467 32205.0 118.040657 7385.0 139.035004 4899.0 140.04303 100652.0 148.242081 3292.0 149.005341 24316.0 159.041443 5272044.0 159.563293 3959.0 171.007233 108187.0 182.025375 424642.0 183.033203 15123.0 193.055817 3388.0 200.068069 147942.0 238.085281 4739.0 256.07547 27368.0 269.084229 6339.0 281.047485 29432.0 287.072998 15994.0 288.081177 146178.0 299.060455 34109.0 301.054626 89551.0 319.063995 49941.0 320.070038 30076.0 321.060913 2950528.0 339.440155 6359.0 341.067078 7840495.0 342.707611 5576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110273 PEPMASS=363.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-methyl-8-{[3-(trifluoromethyl)phenyl]methylthio}hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11F3N4OS/c1-21-11-10(12(22)19-7-18-11)20-13(21)23-6-8-3-2-4-9(5-8)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,19,22) INCHIAUX=WGCHSAGAVGYEMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110273 SCANS=7839 50.380089 2567.0 54.566818 2848.0 68.335037 2653.0 72.813477 2435.0 92.38607 3016.0 104.298866 2401.0 122.159912 2917.0 127.376556 2684.0 130.196106 2985.0 204.00737 166327.0 272.739105 2987.0 363.049042 3332819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110274 PEPMASS=339.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=9-methyl-8-{[3-(trifluoromethyl)phenyl]methylthio}hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11F3N4OS/c1-21-11-10(12(22)19-7-18-11)20-13(21)23-6-8-3-2-4-9(5-8)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,19,22) INCHIAUX=WGCHSAGAVGYEMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110274 SCANS=7840 56.515041 2276.0 57.753979 2427.0 61.11554 2546.0 63.645451 2127.0 80.527893 2198.0 118.683609 3105.0 127.511513 2231.0 149.047226 61975.0 179.003723 9443.0 180.011307 817284.0 254.986465 14872.0 274.992889 4213.0 296.04834 10919.0 339.053284 497770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110275 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C11H13NO4/c1-15-9-5-3-4-8(6-9)11(14)12-7-10(13)16-2/h3-6H,7H2,1-2H3,(H,12,14) INCHIAUX=BJTUNGVYWCBMKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110275 SCANS=7841 53.039059 3477.0 68.026192 3887.0 71.519279 2805.0 76.823318 2489.0 79.017883 5005.0 90.968277 2524.0 92.025909 10888.0 92.375763 3078.0 102.947983 3815.0 104.281487 3002.0 107.049217 5186.0 113.963127 2858.0 121.064796 25959.0 125.059624 59255.0 125.963997 14145.0 134.639755 3996.0 135.044022 4212370.0 135.450745 3320.0 136.209427 2799.0 137.964188 15402.0 141.936523 2699.0 141.959045 21441.0 142.967484 5065.0 149.060165 6085.0 153.959076 56496.0 155.974548 76226.0 156.982513 20741.0 159.945786 19717.0 159.968613 18805.0 164.070679 14011.0 168.312378 2760.0 177.956146 50232.0 178.992081 3996.0 182.961945 15636.0 182.985504 3648.0 192.065338 59644.0 200.972229 192867.0 206.080948 14484.0 223.989517 4757.0 224.091263 69104.0 226.042801 9935.0 230.738953 2797.0 299.361298 3396.0 397.340942 2923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110276 PEPMASS=246.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C11H13NO4/c1-15-9-5-3-4-8(6-9)11(14)12-7-10(13)16-2/h3-6H,7H2,1-2H3,(H,12,14) INCHIAUX=BJTUNGVYWCBMKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110276 SCANS=7842 55.516541 12089.0 59.229092 15376.0 67.05452 76259.0 69.070251 19973.0 81.070152 368412.0 83.085602 49048.0 95.085587 313871.0 97.101257 73063.0 117.069717 163677.0 125.799606 11698.0 129.069595 412128.0 131.08551 173504.0 132.08049 211342.0 135.931824 13973.0 141.069824 474581.0 143.085419 714840.0 146.096268 3332793.0 147.080368 44584.0 155.085373 432913.0 160.112335 55429.0 169.101028 421628.0 183.116638 658304.0 183.134766 24119.0 199.148544 94640.0 211.147888 2999992.0 214.108154 13567.0 227.285446 51350.0 228.174377 38444880.0 229.069458 54739.0 229.156937 15657.0 245.184616 39016.0 246.073685 1955073.0 246.184845 34669044.0 247.188293 47301.0 358.298279 14325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110277 PEPMASS=327.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OCC INCHI=InChI=1S/C19H18O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)19-18(21)17(20)13-7-5-6-8-14(13)24-19/h5-11,21H,3-4H2,1-2H3 INCHIAUX=VGUPMNBTSCIGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110277 SCANS=7843 51.917542 2767.0 58.468319 2418.0 79.395103 2589.0 97.795403 2520.0 98.984291 46579.0 99.378258 2652.0 104.287971 2985.0 108.438911 2432.0 118.663101 3336.0 120.828117 2866.0 121.028389 17207.0 133.028366 4916.0 174.992569 20051.0 197.05957 16318.0 215.069962 4861.0 225.054077 15592.0 242.0569 14691.0 243.06279 18871.0 250.999847 6661.0 253.049133 47804.0 253.080322 4867.0 255.063736 23264.0 265.051727 4197.0 268.072174 5786.0 269.044281 15779.0 270.051788 160443.0 271.05957 182805.0 279.065063 3733.0 280.073181 4657.0 281.081665 5598.0 282.089417 3911.0 283.059662 153823.0 297.075165 22436.0 298.083252 12906.0 299.090912 384512.0 327.122253 3126450.0 328.658661 4113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110278 PEPMASS=326.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OCC INCHI=InChI=1S/C19H18O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)19-18(21)17(20)13-7-5-6-8-14(13)24-19/h5-11,21H,3-4H2,1-2H3 INCHIAUX=VGUPMNBTSCIGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110278 SCANS=7844 95.121269 2111.0 181.611771 2189.0 235.236893 2588.0 241.050049 5425.0 269.044525 70926.0 270.052185 67418.0 279.917023 2595.0 283.059296 15121.0 297.076538 23746.0 298.083435 78178.0 311.090912 2998.0 326.114532 387427.0 326.377533 10595.0 327.123383 9227.0 378.264984 2589.0 387.440247 2437.0 534.281982 2426.0 657.645691 2864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110279 PEPMASS=460.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-{3-[(4-chlorophenyl)sulfonyl]-5-methoxyphenyl}carboxam ide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cc(OC)cc(S(=O)(=O)c3ccc(Cl)cc3)c2)c1 INCHI=InChI=1S/C22H20ClNO6S/c1-28-17-8-14(9-18(12-17)29-2)22(25)24-16-10-19(30-3)13-21(11-16)31(26,27)20-6-4-15(23)5-7-20/h4-13H,1-3H3,(H,24,25) INCHIAUX=DPYAYYCEUQZLNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110279 SCANS=7845 58.793629 2953.0 61.592861 2956.0 67.018463 22213.0 70.030678 2720.0 79.231392 2851.0 89.783348 2592.0 95.013634 287760.0 96.992973 31331.0 108.034508 2945.0 110.000748 11084.0 111.008583 5868.0 123.008278 33530.0 138.031982 71687.0 139.003464 5031.0 173.393234 2729.0 174.96199 108421.0 182.521362 3407.0 213.731323 3776.0 219.905029 2756.0 220.649109 3004.0 222.1436 2919.0 231.014053 3036.0 243.005661 3402.0 286.073364 22782.0 307.978424 172691.0 430.01709 5093.0 444.031281 24004.0 445.038513 135460.0 460.062561 2915364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110280 PEPMASS=462.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-{3-[(4-chlorophenyl)sulfonyl]-5-methoxyphenyl}carboxam ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cc(OC)cc(S(=O)(=O)c3ccc(Cl)cc3)c2)c1 INCHI=InChI=1S/C22H20ClNO6S/c1-28-17-8-14(9-18(12-17)29-2)22(25)24-16-10-19(30-3)13-21(11-16)31(26,27)20-6-4-15(23)5-7-20/h4-13H,1-3H3,(H,24,25) INCHIAUX=DPYAYYCEUQZLNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110280 SCANS=7846 67.524612 3203.0 68.580063 3327.0 71.467537 3386.0 79.054382 3627.0 80.731117 3332.0 86.999741 6962.0 92.379692 3144.0 93.070221 4529.0 104.288483 2972.0 108.056419 3236.0 109.06472 18964.0 121.064484 16376.0 122.03598 69383.0 124.051743 58246.0 125.059387 17597.0 137.059464 25487.0 139.075104 373005.0 149.096054 6698.0 155.069962 457474.0 165.054382 3129526.0 174.961395 48363.0 178.085861 6343.0 210.091461 3429.0 221.111526 3284.0 238.049545 6658.0 270.111816 7374.0 282.075958 13998.0 286.10611 3750.0 287.113495 28624.0 324.007538 27631.0 378.364746 3808.0 386.137451 416679.0 404.148163 343361.0 444.063141 13714.0 459.519226 4640.0 462.07605 5120069.0 462.194855 127563.0 464.655029 4708.0 503.108032 4016.0 516.957703 3647.0 522.129089 5675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110281 PEPMASS=484.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-{3-[(4-chlorophenyl)sulfonyl]-5-methoxyphenyl}carboxam ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cc(OC)cc(S(=O)(=O)c3ccc(Cl)cc3)c2)c1 INCHI=InChI=1S/C22H20ClNO6S/c1-28-17-8-14(9-18(12-17)29-2)22(25)24-16-10-19(30-3)13-21(11-16)31(26,27)20-6-4-15(23)5-7-20/h4-13H,1-3H3,(H,24,25) INCHIAUX=DPYAYYCEUQZLNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110281 SCANS=7847 98.461151 3577.0 108.098793 3134.0 145.627411 3521.0 148.044586 3220.0 211.822449 3148.0 217.023178 3557.0 309.098907 5219.0 344.427277 3363.0 362.100586 27252.0 426.132294 5082.0 469.036835 18337.0 481.320374 5122.0 484.057953 7127771.0 484.171021 1105906.0 525.079224 28188.0 866.69165 3541.0 952.619202 4275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110282 PEPMASS=921.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-{3-[(4-chlorophenyl)sulfonyl]-5-methoxyphenyl}carboxam ide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cc(OC)cc(S(=O)(=O)c3ccc(Cl)cc3)c2)c1 INCHI=InChI=1S/C22H20ClNO6S/c1-28-17-8-14(9-18(12-17)29-2)22(25)24-16-10-19(30-3)13-21(11-16)31(26,27)20-6-4-15(23)5-7-20/h4-13H,1-3H3,(H,24,25) INCHIAUX=DPYAYYCEUQZLNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110282 SCANS=7848 66.265251 5299.0 67.018471 18029.0 74.21331 4614.0 82.406883 4445.0 95.013718 249756.0 96.992653 27411.0 110.000687 4817.0 121.085083 4576.0 123.008751 33078.0 138.03215 64095.0 139.003845 5544.0 174.946152 6339.0 174.962402 123813.0 209.030518 16921.0 286.071869 23247.0 294.00061 4922.0 303.246002 7306.0 307.978516 180148.0 424.085205 5472.0 444.030975 30661.0 445.038818 334727.0 458.043976 6153.0 460.062286 5624173.0 940.393188 4809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110283 PEPMASS=438.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1CC1CCCO1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C18H17ClFN5O3S/c19-12-6-10(3-4-13(12)20)23-14(26)8-29-18-24-15-16(21-9-22-17(15)27)25(18)7-11-2-1-5-28-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,23,26)(H,21,22,27) INCHIAUX=CYZUSOLNOSZMLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110283 SCANS=7849 55.054932 3765.0 55.144341 3238.0 57.033932 4032.0 57.06731 5607.0 57.070271 73272.0 59.468559 3045.0 59.476051 3594.0 66.733383 3349.0 67.054604 225194.0 70.619904 3092.0 73.94265 3808.0 82.386948 4352.0 83.049438 4237.0 85.064957 692609.0 131.897339 3166.0 161.622238 3218.0 167.173477 3047.0 181.00145 5796.0 181.017593 86585.0 183.033264 65524.0 195.032364 3406.0 197.343079 2781.0 209.012497 568551.0 209.965378 3427.0 219.08667 4143.0 220.612503 4468.0 221.049026 4323.0 247.692764 3303.0 265.074738 93865.0 293.069702 4390628.0 336.008606 4310.0 392.084198 3195.0 438.078735 1779821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110284 PEPMASS=436.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1CC1CCCO1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C18H17ClFN5O3S/c19-12-6-10(3-4-13(12)20)23-14(26)8-29-18-24-15-16(21-9-22-17(15)27)25(18)7-11-2-1-5-28-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,23,26)(H,21,22,27) INCHIAUX=CYZUSOLNOSZMLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110284 SCANS=7850 52.159019 2597.0 57.975071 4243.0 64.39579 2613.0 69.060478 2820.0 121.779167 3267.0 135.031021 38093.0 136.206055 2703.0 137.004959 2584.0 149.071487 10982.0 165.995087 5122.0 167.003922 4117.0 179.002762 36392.0 179.992508 38815.0 182.988846 38299.0 187.974548 12636.0 203.933929 3024.0 215.968903 122865.0 217.075012 3497.0 219.088516 133343.0 222.070007 15504.0 235.084213 11086.0 250.052811 234489.0 251.060577 332611.0 263.061218 35957.0 265.07666 105267.0 265.108337 5454.0 278.024963 22652.0 291.055939 81683.0 356.77887 3094.0 362.082764 95279.0 373.803375 2897.0 393.060272 4798.0 436.065308 1113750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110285 PEPMASS=460.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1CC1CCCO1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C18H17ClFN5O3S/c19-12-6-10(3-4-13(12)20)23-14(26)8-29-18-24-15-16(21-9-22-17(15)27)25(18)7-11-2-1-5-28-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,23,26)(H,21,22,27) INCHIAUX=CYZUSOLNOSZMLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110285 SCANS=7851 53.60955 3423.0 57.542061 3187.0 67.054619 3366.0 73.940277 3616.0 82.386047 4292.0 88.503601 3610.0 92.364853 3740.0 189.991684 164692.0 190.999649 28538.0 202.998123 3743.0 204.190338 3299.0 230.993774 6941.0 241.06926 13341.0 243.084717 176944.0 315.050659 21672.0 376.002716 44548.0 457.528717 10513.0 459.553894 84221.0 460.060791 8596038.0 462.618744 6467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110286 PEPMASS=873.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1CC1CCCO1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C18H17ClFN5O3S/c19-12-6-10(3-4-13(12)20)23-14(26)8-29-18-24-15-16(21-9-22-17(15)27)25(18)7-11-2-1-5-28-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,23,26)(H,21,22,27) INCHIAUX=CYZUSOLNOSZMLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110286 SCANS=7852 68.685219 3828.0 73.953934 5171.0 78.705757 3718.0 92.377342 4360.0 92.64994 3491.0 97.26503 3530.0 103.707024 3604.0 135.031647 6133.0 145.329834 3887.0 150.212067 3574.0 150.23761 3390.0 179.002487 5194.0 179.993103 4803.0 182.989502 7955.0 185.397537 4168.0 215.968643 24112.0 219.08934 40069.0 222.068527 3740.0 250.053162 58840.0 251.061584 86415.0 263.060791 6135.0 265.076538 23571.0 291.056854 15284.0 362.081787 22844.0 423.685455 4182.0 436.065186 623040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110287 PEPMASS=161.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Methoxycinnamic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ INCHIAUX=AFDXODALSZRGIH-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110287 SCANS=7853 52.6446 2623.0 53.03936 3980.0 53.386841 2997.0 55.01841 2689.0 66.046921 6976.0 79.054558 207185.0 84.959923 18015.0 89.03907 5694.0 89.195953 3508.0 90.046562 5225.0 91.054489 14778.0 102.046227 3321.0 103.054207 189929.0 105.069878 205820.0 107.998032 11550.0 108.996597 11051.0 109.491707 4326.0 110.087509 3379.0 111.895958 2938.0 113.963203 3316.0 115.054497 5625.0 117.003403 22093.0 117.503777 3748.0 118.00174 6767.0 118.041267 330143.0 119.957428 18051.0 127.122093 2808.0 131.049408 5829.0 132.056366 3668.0 133.06485 4818762.0 139.968307 3218.0 146.036438 17139.0 161.059738 5879074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110288 PEPMASS=179.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Methoxycinnamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ INCHIAUX=AFDXODALSZRGIH-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110288 SCANS=7854 51.02359 3677.0 54.41954 3091.0 56.942589 3837.0 61.011101 23872.0 63.023319 3293.0 66.046417 3021.0 66.207207 2955.0 66.737419 2716.0 69.332092 2983.0 70.957809 3102.0 71.929588 3415.0 72.937202 17605.0 73.944023 3468.0 77.039032 3465.0 79.021072 20364.0 79.054466 38387.0 84.937767 6996.0 89.038841 12502.0 89.940208 27202.0 90.046707 5121.0 90.947739 32191.0 92.368187 4384.0 96.937599 6188.0 102.947899 16864.0 103.054008 49896.0 105.069679 69635.0 107.950256 17177.0 109.06456 19907.0 116.004517 4349.0 117.002808 3438.0 118.041153 80942.0 118.942574 19431.0 125.961113 15873.0 132.43132 4008.0 132.957794 4939.0 133.064804 2283431.0 134.95549 25444.0 136.95192 5646.0 137.059814 96638.0 137.96402 6909.0 140.95134 21924.0 142.966476 5865.0 146.035873 12887.0 150.951324 48302.0 152.966415 14010.0 155.974854 86126.0 161.059708 13141059.0 168.961472 17326.0 178.991745 4380.0 179.070404 233495.0 187.966171 3920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110289 PEPMASS=177.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Methoxycinnamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ INCHIAUX=AFDXODALSZRGIH-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110289 SCANS=7855 55.915211 2018.0 69.034286 2259.0 76.608788 2025.0 82.197289 2187.0 82.396896 2800.0 104.283546 2510.0 115.055573 2414.0 118.965858 8686.0 119.050079 177254.0 120.962517 3936.0 121.029007 8450.0 131.049774 4991.0 133.029037 4476.0 133.065628 19403.0 146.960922 34769.0 148.955826 23455.0 148.9655 47013.0 157.967316 2033.0 157.982071 1836.0 158.951157 8023.0 176.960556 9327.0 177.055298 56665.0 203.806061 1865.0 208.86351 5126.0 303.436218 3354.0 359.568207 2326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110290 PEPMASS=825.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=digoxin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 INCHIAUX=LTMHDMANZUZIPE-PUGKRICDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110290 SCANS=7856 65.039513 8193.0 65.434914 3423.0 68.844063 3478.0 73.958023 4794.0 83.050339 6351.0 85.029381 107509.0 85.034683 5937.0 93.034477 8053.0 110.13092 3843.0 111.045067 34314.0 123.045776 7628.0 129.055588 4336.0 145.889008 3524.0 194.611237 4236.0 238.914658 4708.0 303.42218 22381.0 305.065216 3647.0 345.2435 7080.0 356.60614 4636.0 439.284088 9387.0 475.307495 19106.0 519.296326 8219.0 649.361145 57045.0 779.423706 1868557.0 825.429443 1990669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110291 PEPMASS=803.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=digoxin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 INCHIAUX=LTMHDMANZUZIPE-PUGKRICDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110291 SCANS=7857 59.262699 4757.0 66.895889 4786.0 71.896446 4923.0 92.37175 5522.0 114.604584 4642.0 242.640182 4676.0 266.967163 5489.0 283.114685 92785.0 387.162292 68294.0 495.723755 4993.0 797.557922 17722.0 803.418213 13569158.0 803.914429 213397.0 804.41095 99851.0 809.343262 10727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110292 PEPMASS=781.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=digoxin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 INCHIAUX=LTMHDMANZUZIPE-PUGKRICDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110292 SCANS=7858 55.082481 3438.0 56.503479 3128.0 57.033951 7699.0 67.05455 46860.0 69.033836 185801.0 69.070213 28301.0 71.013672 3592.0 71.0495 8597.0 73.75853 3546.0 79.049797 5300.0 79.054489 71910.0 85.065079 14716.0 89.059753 4415.0 89.343727 3289.0 95.049171 225056.0 97.064827 2034410.0 111.044312 13346.0 113.059647 418742.0 129.054962 4555.0 131.070312 264424.0 146.492172 5014.0 147.065155 74904.0 147.116928 3959.0 153.054596 8414.0 154.269104 4114.0 155.069855 5171.0 201.164078 4209.0 212.066666 3762.0 225.112167 49360.0 243.122208 28830.0 277.12796 4656.0 337.215393 52818.0 355.226227 96761.0 373.186829 9227.0 373.23645 97757.0 391.247284 239942.0 460.333496 4033.0 467.276459 13837.0 485.289734 29719.0 503.296814 28033.0 521.309937 122288.0 651.373047 408009.0 692.840271 4039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110293 PEPMASS=815.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=digoxin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 INCHIAUX=LTMHDMANZUZIPE-PUGKRICDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110293 SCANS=7859 73.954979 3342.0 92.37809 4431.0 132.774353 3586.0 133.445648 3348.0 220.625244 3430.0 751.840637 3336.0 772.628784 4312.0 784.972412 4236.0 815.400635 1075734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110294 PEPMASS=414.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(3,4-dimethylphenyl)butane-1 ,4-diamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O5/c1-14-6-7-17(10-15(14)2)24-20(26)8-9-21(27)25-23-13-16-11-18(28-3)22(30-5)19(12-16)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27)/b23-13+ INCHIAUX=CTTCAAOTGXORJC-YDZHTSKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110294 SCANS=7860 53.039211 5745.0 55.018341 12900.0 58.227119 3002.0 66.737381 3006.0 69.033913 6097.0 72.044853 24134.0 73.94883 3437.0 75.044434 7337.0 79.054527 48320.0 81.033852 3934.0 81.069893 23605.0 81.183617 3760.0 83.049309 12247.0 96.056892 6209.0 97.028618 5500.0 97.039597 3761.0 98.036232 3734.0 100.039337 160626.0 104.511917 3245.0 105.069717 35226.0 107.049118 3354.0 109.064758 42129.0 111.080147 14546.0 113.0233 37040.0 113.059387 5452.0 120.080467 12977.0 122.036346 21622.0 122.096413 68534.0 124.051758 35559.0 125.024002 5939.0 125.034477 34555.0 128.046783 70840.0 139.038681 4151.0 139.063766 5762.0 139.075287 125322.0 139.172836 3550.0 140.045441 5173.0 141.018127 88014.0 141.054535 6256.0 143.070435 29552.0 144.080688 22842.0 148.038971 4579.0 148.075562 25907.0 148.111053 3895.0 152.046722 123709.0 154.062637 17977.0 156.027161 5050.0 156.041611 148227.0 158.096848 5780.0 161.047272 4039.0 162.053574 3156.0 164.035995 3293.0 165.055817 3287.0 167.069794 38835.0 169.085632 35367.0 170.057312 4558.0 176.106979 84984.0 179.057632 47687.0 180.065384 5922.0 181.085617 12832.0 185.080811 41481.0 194.0811 488061.0 195.089859 4836.0 196.084091 14924.0 203.117783 6369.0 204.101852 1430238.0 208.461121 6720.0 211.107635 730019.0 233.081314 15977.0 265.117432 3974.0 265.18573 3335.0 278.088562 5207.0 293.112885 3436169.0 396.190948 4406.0 398.114166 3706.0 414.201752 409537.0 430.392761 3278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110295 PEPMASS=412.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(3,4-dimethylphenyl)butane-1 ,4-diamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O5/c1-14-6-7-17(10-15(14)2)24-20(26)8-9-21(27)25-23-13-16-11-18(28-3)22(30-5)19(12-16)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27)/b23-13+ INCHIAUX=CTTCAAOTGXORJC-YDZHTSKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110295 SCANS=7861 73.961563 3204.0 82.661949 2932.0 85.198196 3033.0 98.024597 18895.0 118.667953 3607.0 120.081703 24568.0 129.006607 3827.0 134.819031 2682.0 136.016678 3237.0 147.019989 17894.0 148.028 4099.0 149.035583 12587.0 164.022598 17536.0 174.09259 126022.0 178.038208 17718.0 179.046387 210327.0 187.129715 3104.0 193.061935 126462.0 194.069778 1034322.0 202.087555 1092889.0 209.093307 1017601.0 210.379852 3887.0 210.398438 3894.0 253.083252 22051.0 291.098511 67377.0 294.676971 3338.0 367.906464 2754.0 412.187714 97269.0 412.24823 3850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110296 PEPMASS=436.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(3,4-dimethylphenyl)butane-1 ,4-diamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O5/c1-14-6-7-17(10-15(14)2)24-20(26)8-9-21(27)25-23-13-16-11-18(28-3)22(30-5)19(12-16)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27)/b23-13+ INCHIAUX=CTTCAAOTGXORJC-YDZHTSKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110296 SCANS=7862 57.611759 2759.0 66.734337 3517.0 118.639427 3546.0 168.838394 2965.0 223.083664 3283.0 224.091507 6739.0 225.101059 11462.0 226.083939 14819.0 233.089539 16819.0 315.094635 27028.0 374.150116 3129.0 375.153717 6704.0 406.140564 3809.0 418.174377 18125.0 420.15509 6206.0 421.161438 13375.0 436.183868 6452973.0 454.192413 4201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110297 PEPMASS=458.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(3,4-dimethylphenyl)butane-1 ,4-diamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O5/c1-14-6-7-17(10-15(14)2)24-20(26)8-9-21(27)25-23-13-16-11-18(28-3)22(30-5)19(12-16)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27)/b23-13+ INCHIAUX=CTTCAAOTGXORJC-YDZHTSKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110297 SCANS=7863 52.72868 2141.0 62.61132 2559.0 66.750687 3058.0 86.564507 2730.0 92.387123 2933.0 104.295387 3288.0 116.083061 2875.0 120.429626 2682.0 136.221527 2810.0 149.728287 2762.0 174.092758 15180.0 179.045868 21030.0 185.410782 3582.0 185.428146 3229.0 193.061981 13331.0 194.069366 136623.0 202.087296 185215.0 206.122253 2560.0 208.181396 13725.0 209.092926 141083.0 291.098694 6164.0 412.188019 88519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110298 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110298 SCANS=7864 78.647186 3344.0 81.034431 12960.0 82.404289 4698.0 83.013969 14381.0 93.034477 71387.0 101.847237 3421.0 104.296303 3440.0 104.329361 3328.0 105.92955 3549.0 117.706337 3479.0 119.050102 60518.0 123.04525 140431.0 125.024406 307334.0 149.02449 52349.0 151.00386 6474.0 163.040634 5525.0 165.055435 15232.0 167.035172 2473983.0 174.956146 19636.0 179.035187 221082.0 189.056595 5059.0 191.034958 40952.0 229.087524 27809.0 255.06485 13911.0 269.081451 3842.0 271.89679 4117.0 273.077271 7629948.0 274.263458 5726.0 297.077118 47863.0 304.914032 16249.0 315.088928 31888.0 325.422241 3863.0 339.086853 5337.0 435.129974 1099359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110299 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110299 SCANS=7865 62.481319 2931.0 65.10733 2672.0 68.65715 2465.0 76.387123 2878.0 84.215446 2997.0 93.034378 26585.0 104.394341 2749.0 119.04998 24436.0 123.044991 60306.0 125.024353 115778.0 149.024506 20803.0 157.997864 3756.0 163.040192 2929.0 167.034851 875333.0 179.035049 90693.0 191.034805 13574.0 229.08696 11933.0 243.708725 3322.0 269.19043 2821.0 273.076599 2716006.0 297.07666 13655.0 304.914337 14484.0 315.086975 13275.0 435.128937 374629.0 541.731201 3128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110300 PEPMASS=481.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110300 SCANS=7866 52.998291 2515.0 58.122169 2641.0 60.886909 3053.0 72.51725 2212.0 93.027962 2530.0 118.660347 2456.0 119.050453 3337.0 125.023483 7478.0 167.034897 97246.0 167.050293 3788.0 179.035126 12104.0 192.819305 2862.0 268.590454 2657.0 273.076965 243761.0 334.083435 2443.0 344.878815 3432.0 412.86496 5375.0 435.129608 182113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110301 PEPMASS=459.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110301 SCANS=7867 50.289379 3205.0 50.47295 3279.0 58.800159 3357.0 60.08313 3142.0 65.294083 3809.0 84.210503 3513.0 85.028931 5120.0 92.384232 4245.0 113.616043 3410.0 115.363747 3491.0 125.676437 3597.0 136.396805 3798.0 143.029892 5632.0 185.041702 168742.0 210.370209 14609.0 219.041733 3825.0 297.072693 411857.0 311.071686 37636.0 333.083069 8072.0 441.116364 13236.0 456.58136 13145.0 459.125122 14523019.0 461.686157 18326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110302 PEPMASS=481.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110302 SCANS=7868 53.45245 2560.0 61.934052 2573.0 83.70166 2837.0 106.833237 2236.0 118.678802 2322.0 119.018562 2733.0 136.245346 2738.0 167.034775 26028.0 207.998093 5409.0 208.020294 6086.0 273.076721 86802.0 435.129761 53016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110303 PEPMASS=459.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110303 SCANS=7869 53.624722 2700.0 73.371773 2771.0 78.606247 2629.0 82.400131 3721.0 83.377823 2747.0 85.02874 2944.0 94.004471 2974.0 101.152283 2965.0 136.215698 3702.0 164.584091 3047.0 170.451477 2793.0 170.590652 2890.0 171.949554 2989.0 185.041702 38834.0 190.616501 2581.0 210.703934 5081.0 234.08667 2789.0 234.19458 2882.0 297.072571 94378.0 311.071716 6227.0 459.125092 3257132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110304 PEPMASS=436.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110304 SCANS=7870 50.907982 3072.0 54.144489 2775.0 54.222111 2529.0 73.952553 3987.0 82.399963 2735.0 123.36322 3033.0 124.321854 2631.0 131.328247 3144.0 153.316711 3147.0 157.967606 4047.0 165.069946 2516.0 166.205322 2652.0 181.819687 3192.0 205.07251 36165.0 217.046631 26192.0 220.09639 2472985.0 332.088684 5928.0 338.696045 3353.0 347.11322 5503.0 374.101379 3384.0 376.076599 10024.0 391.100494 13408.0 406.124817 190118.0 413.651672 3164.0 436.135498 1191385.0 436.805542 3254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110305 PEPMASS=437.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110305 SCANS=7871 53.236691 2200.0 57.034271 2366.0 59.89444 2275.0 64.208054 2453.0 66.809433 2558.0 77.51107 2605.0 85.028389 27738.0 97.028191 3037.0 107.048973 345916.0 121.064957 2522.0 127.038834 21688.0 127.723396 3037.0 131.048309 5630.0 139.038193 3118.0 145.048218 4259.0 149.059708 49658.0 151.038452 14085.0 169.049652 41227.0 173.059311 25690.0 179.549774 2643.0 181.048523 13029.0 191.069534 11789.0 193.04924 14695.0 205.048782 4248.0 207.06459 4240.0 211.059372 14656.0 215.068954 14329.0 233.079269 10376.0 235.059387 20257.0 247.059341 10192.0 249.468933 2943.0 257.081635 4284.0 259.05896 5632.0 275.090729 276767.0 287.091125 29984.0 299.090485 41650.0 317.059235 6635.0 317.101013 151660.0 335.092621 4320.0 341.055359 4320.0 341.101288 100632.0 353.101379 47462.0 365.099701 25850.0 371.11026 14557.0 383.112427 56451.0 401.120667 29942.0 419.132812 69619.0 437.14267 43327.0 437.231018 19982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110306 PEPMASS=358.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylindole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO3/c1-12-10-15(21)4-7-19(12)25-9-8-22-13(2)20(14(3)23)17-11-16(24)5-6-18(17)22/h4-7,10-11,24H,8-9H2,1-3H3 INCHIAUX=RBEYCLVLKQIJNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110306 SCANS=7872 61.23061 2906.0 67.455231 2878.0 73.973389 3656.0 74.114548 2586.0 92.404373 3145.0 102.583893 2761.0 127.068657 3188.0 133.052139 7135.0 136.246399 3585.0 146.060287 3566.0 146.096207 78957.0 147.067474 62009.0 148.075455 16074.0 159.067902 12510.0 160.075653 51032.0 169.04129 22787.0 172.074875 3036.0 174.09111 570527.0 175.098923 204212.0 175.112839 4307.0 189.079132 3579.0 202.085846 372641.0 208.051239 5218.0 213.007523 3539.0 216.101669 5852.0 217.109222 50546.0 281.139954 5425.0 315.100616 14721.0 316.1091 1165669.0 358.119385 4263787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110307 PEPMASS=380.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylindole CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO3/c1-12-10-15(21)4-7-19(12)25-9-8-22-13(2)20(14(3)23)17-11-16(24)5-6-18(17)22/h4-7,10-11,24H,8-9H2,1-3H3 INCHIAUX=RBEYCLVLKQIJNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110307 SCANS=7873 53.172489 2334.0 68.994667 2295.0 82.880371 2078.0 119.167412 2751.0 126.370987 3011.0 130.285263 2442.0 134.577103 2246.0 143.050812 2792.0 380.101654 750224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110308 PEPMASS=402.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylindole CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO3/c1-12-10-15(21)4-7-19(12)25-9-8-22-13(2)20(14(3)23)17-11-16(24)5-6-18(17)22/h4-7,10-11,24H,8-9H2,1-3H3 INCHIAUX=RBEYCLVLKQIJNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110308 SCANS=7874 50.145111 2902.0 51.320099 2078.0 51.88446 2099.0 59.663521 2577.0 61.987801 11796.0 82.420258 3148.0 90.18824 2346.0 92.402946 2423.0 104.308807 2503.0 129.975632 36263.0 131.346588 2785.0 141.011215 37619.0 151.149048 2313.0 182.36171 2708.0 187.064011 11442.0 197.962967 4848.0 208.664078 12198.0 214.087891 5435.0 265.94986 4857.0 340.56076 2528.0 356.105957 144332.0 381.983643 3231.0 401.98877 18781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110309 PEPMASS=466.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C21H24BrNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=JKARNFYYDVTNBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110309 SCANS=7875 68.518761 3991.0 82.396111 3653.0 85.421837 3247.0 102.705017 3500.0 104.513618 3587.0 112.600647 3601.0 160.075821 16415.0 161.084183 7340.0 188.070419 116171.0 206.081177 3062411.0 206.847153 4789.0 220.096771 57150.0 255.087601 4293.0 262.631805 3651.0 263.017944 6792.0 264.122833 7017913.0 265.234161 6017.0 267.05542 5474.0 267.088623 15268.0 268.096558 5330.0 273.220154 4312.0 280.096283 14025.0 294.113647 29996.0 295.084259 36361.0 296.092407 42929.0 310.107025 85984.0 346.006317 27945.0 358.00827 38443.0 359.986237 15198.0 374.003204 13191.0 375.008636 72808.0 390.033142 1492239.0 408.023926 5015.0 466.084198 170147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110310 PEPMASS=464.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C21H24BrNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=JKARNFYYDVTNBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110310 SCANS=7876 60.154289 2925.0 66.744713 3319.0 78.91864 1193941.0 82.402237 5043.0 92.382538 4399.0 104.285316 3635.0 128.767838 3662.0 136.211243 2988.0 146.060333 3143.0 148.040726 7069.0 158.060944 12549.0 160.07695 27549.0 162.056122 12900.0 174.056076 5917.0 185.932358 1272792.0 186.055817 7262.0 191.946228 11712.0 200.955856 469954.0 203.058853 59809.0 204.066452 3493.0 206.989243 3305.0 235.049194 38129.0 238.051163 4742.0 259.931458 3687.0 262.108551 429200.0 265.074432 6059.0 266.082825 4413.0 293.069672 15084.0 308.095337 3910.0 357.972626 12544.0 371.990936 5733.0 372.994263 11893.0 388.020691 43799.0 449.048187 3699.0 464.071716 3840264.0 474.03302 3084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110311 PEPMASS=488.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C21H24BrNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=JKARNFYYDVTNBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110311 SCANS=7877 82.388153 3688.0 139.611435 3603.0 189.785706 3135.0 252.79097 3191.0 392.030243 5137.0 488.067871 6554493.0 490.859436 4061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110312 PEPMASS=510.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C21H24BrNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=JKARNFYYDVTNBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110312 SCANS=7878 60.539749 2568.0 73.952682 3072.0 78.913841 2481.0 78.918472 23869.0 92.377937 3113.0 101.291992 2318.0 104.290459 3252.0 118.655746 3470.0 185.932663 19908.0 207.624603 14307.0 236.600922 2673.0 252.998108 3116.0 262.108246 5876.0 464.071503 114529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110313 PEPMASS=256.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1 INCHIAUX=AYMLQYFMYHISQO-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110313 SCANS=7879 57.070278 21548.0 59.45739 3203.0 73.48793 3450.0 79.770477 3480.0 82.053123 11962.0 82.378502 3875.0 82.676826 3014.0 83.060478 32912.0 84.959831 3185.0 92.356178 4668.0 93.04483 5802.0 95.060364 112228.0 106.449112 3047.0 107.058647 3149.0 110.071289 2155374.0 112.086884 5006.0 115.850479 3034.0 129.773102 2815.0 133.959259 38694.0 136.17308 3882.0 151.419083 2958.0 151.970276 3396.0 155.573044 3704.0 156.076767 5413982.0 156.582153 4118.0 157.933792 3075.0 167.93483 3220.0 177.948624 49110.0 182.056076 4735.0 195.959503 40470.0 200.066544 2948539.0 214.917068 4054.0 218.042053 3678.0 232.928741 22699.0 250.93927 14126.0 256.129089 109368.0 256.263245 5449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110314 PEPMASS=254.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1 INCHIAUX=AYMLQYFMYHISQO-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110314 SCANS=7880 60.34444 2072.0 66.740692 2892.0 78.222137 2238.0 92.376587 2629.0 93.045807 51065.0 94.603699 2195.0 104.285347 2775.0 108.056877 30450.0 109.040718 37664.0 115.12204 2419.0 118.654083 2727.0 134.036316 5220.0 136.051804 21730.0 137.035736 138805.0 144.189758 2329.0 180.041595 987423.0 205.436508 2313.0 247.757507 2762.0 253.781616 2617.0 254.115265 15471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110315 PEPMASS=278.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1 INCHIAUX=AYMLQYFMYHISQO-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110315 SCANS=7881 52.90443 2028.0 55.491199 2470.0 61.74688 1948.0 62.849232 2043.0 64.073303 2275.0 92.35936 2580.0 94.676064 2686.0 104.267616 3027.0 133.037125 29357.0 157.944962 2490.0 164.463623 1933.0 178.058655 1003069.0 213.922226 17260.0 231.933105 8123.0 236.939545 3795.0 278.110748 164344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110316 PEPMASS=458.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl ]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H20F3N3O4/c24-23(25,26)15-4-3-5-16(12-15)27-20(30)14-29-19-7-2-1-6-17(19)18(13-21(29)31)22(32)28-8-10-33-11-9-28/h1-7,12-13H,8-11,14H2,(H,27,30) INCHIAUX=RXKJZCINGSVHLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110316 SCANS=7882 86.06102 167830.0 90.442192 3326.0 109.805367 2705.0 116.050087 3825.0 128.050674 163774.0 130.066132 32882.0 142.066467 3978.0 144.045532 33575.0 146.061325 3613.0 156.045853 41687.0 156.081741 14909.0 157.053391 115277.0 157.989838 3854.0 158.024948 12546.0 158.061234 84741.0 160.038025 193273.0 172.040436 60970.0 174.056183 47856.0 176.034622 5556.0 184.040573 396917.0 185.048706 41445.0 200.035187 4031.0 202.04985 25220.0 227.115936 3569.0 228.103333 4115.0 229.09816 47208.0 243.113373 50595.0 257.093414 242858.0 271.109131 283818.0 273.088623 45304.0 293.938416 3444.0 297.088074 211231.0 345.088379 4559.0 458.134125 3265479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110317 PEPMASS=460.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl ]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H20F3N3O4/c24-23(25,26)15-4-3-5-16(12-15)27-20(30)14-29-19-7-2-1-6-17(19)18(13-21(29)31)22(32)28-8-10-33-11-9-28/h1-7,12-13H,8-11,14H2,(H,27,30) INCHIAUX=RXKJZCINGSVHLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110317 SCANS=7883 77.313248 2756.0 85.193413 2746.0 100.075569 30003.0 106.44046 2823.0 114.054459 20038.0 136.198776 3825.0 161.32135 3628.0 178.427078 3239.0 186.054855 26569.0 208.784393 12177.0 227.117584 4681.0 243.111313 12572.0 259.107361 104757.0 271.10733 873909.0 277.066528 2973.0 299.102234 2988044.0 300.442505 3348.0 312.133209 28281.0 339.896637 3474.0 427.084656 3220.0 442.120178 4019.0 445.103394 28252.0 460.128967 272062.0 460.628448 6687.0 469.128326 5935.0 480.634796 4664.0 528.309326 3302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110318 PEPMASS=504.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl ]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H20F3N3O4/c24-23(25,26)15-4-3-5-16(12-15)27-20(30)14-29-19-7-2-1-6-17(19)18(13-21(29)31)22(32)28-8-10-33-11-9-28/h1-7,12-13H,8-11,14H2,(H,27,30) INCHIAUX=RXKJZCINGSVHLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110318 SCANS=7884 92.388153 2683.0 160.039047 3640.0 167.509872 2406.0 184.041046 4465.0 215.135895 2471.0 220.940201 3079.0 230.442505 2649.0 257.095062 5877.0 271.110229 5646.0 297.088562 4074.0 341.355896 2839.0 458.134613 94352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110319 PEPMASS=482.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl ]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H20F3N3O4/c24-23(25,26)15-4-3-5-16(12-15)27-20(30)14-29-19-7-2-1-6-17(19)18(13-21(29)31)22(32)28-8-10-33-11-9-28/h1-7,12-13H,8-11,14H2,(H,27,30) INCHIAUX=RXKJZCINGSVHLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110319 SCANS=7885 60.46109 2447.0 77.725594 2504.0 89.309341 2645.0 110.548332 2828.0 142.046158 25620.0 269.13031 3977.0 297.089264 3610.0 297.125183 2881.0 397.077179 12055.0 420.134033 6258.0 440.141907 30340.0 461.122559 44637.0 461.621948 44141.0 462.124023 4550.0 470.12912 20279.0 470.629852 6272.0 471.129517 6495.0 481.634186 17510.0 482.129608 3047014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110320 PEPMASS=277.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N=C(O)NC1c1ccc(O)cc1 INCHI=InChI=1S/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-4-6-10(17)7-5-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19) INCHIAUX=PRLATGWSLBXBHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110320 SCANS=7886 60.044781 8392.0 61.040058 19112.0 68.033653 4069.0 73.958153 4006.0 84.044472 47146.0 85.028587 6356.0 85.039886 6318.0 86.023827 18415.0 88.075851 48513.0 92.380699 3856.0 92.386681 5281.0 94.028641 18477.0 96.908279 4359.0 103.054008 15660.0 107.049088 16961.0 109.100777 4317.0 110.023857 7592.0 110.103683 4429.0 113.059647 41314.0 114.05468 39985.0 115.27813 4069.0 117.06987 18769.0 119.04921 21476.0 121.064598 29843.0 122.059868 720610.0 123.043823 113764.0 130.086426 19124.0 131.049057 7199.0 132.080673 8123.0 135.08049 7139.0 136.083939 7084.0 136.221359 5096.0 144.056625 51206.0 145.064606 659516.0 146.059647 47478.0 147.043823 1787559.0 148.039444 40809.0 151.075119 677144.0 155.045853 6527.0 155.060272 15918.0 158.059753 4972.0 158.072891 5857.0 160.075455 2570166.0 161.059433 19663.0 171.043777 380395.0 172.039871 8185.0 173.059204 40860.0 173.095947 47765.0 182.246704 4015.0 183.075912 47692.0 186.054947 85914.0 188.070282 6263282.0 189.054214 502610.0 190.085571 70380.0 193.086609 9282.0 206.080292 34220.0 214.049423 616889.0 216.065125 53623.0 217.085526 854709.0 230.162506 8777.0 231.075974 1047823.0 232.05983 9668.0 234.111969 6239943.0 259.18808 479797.0 260.091156 1227715.0 277.117676 6533740.0 277.195007 460241.0 278.323761 4728.0 288.789917 4191.0 295.128784 4652.0 295.55246 4427.0 318.143829 43070.0 318.714478 4370.0 322.176117 4513.0 526.464539 4198.0 532.305176 4734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110321 PEPMASS=553.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N=C(O)NC1c1ccc(O)cc1 INCHI=InChI=1S/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-4-6-10(17)7-5-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19) INCHIAUX=PRLATGWSLBXBHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110321 SCANS=7887 60.541439 2662.0 84.044327 4835.0 92.38269 2960.0 104.288757 4520.0 122.059837 84259.0 123.044327 4123.0 126.382843 3439.0 130.086182 83539.0 145.064545 46130.0 147.043793 102615.0 148.039291 40164.0 151.075241 52418.0 155.044617 7411.0 160.07547 171142.0 160.090591 6114.0 171.043869 20270.0 173.096054 3877.0 183.076172 92533.0 186.052948 3771.0 188.070282 421875.0 189.054764 35106.0 190.08374 3096.0 214.050186 49651.0 217.085922 31478.0 231.075851 48404.0 234.111862 251421.0 260.091278 41440.0 277.117706 2003937.0 295.129181 3893.0 315.375122 3429.0 318.146484 21800.0 553.225586 12378.0 577.541199 3528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110322 PEPMASS=275.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N=C(O)NC1c1ccc(O)cc1 INCHI=InChI=1S/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-4-6-10(17)7-5-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19) INCHIAUX=PRLATGWSLBXBHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110322 SCANS=7888 67.822243 2188.0 70.036423 2267.0 73.968033 2290.0 82.029694 34710.0 92.394608 3396.0 121.029091 9903.0 123.04454 9705.0 133.323532 2468.0 135.690125 2776.0 136.105087 2555.0 143.050034 15263.0 144.045044 9354.0 145.029297 12877.0 151.620865 2436.0 157.992691 2403.0 158.06044 27163.0 160.076752 19144.0 181.061844 18286.0 183.05629 34871.0 186.056122 39336.0 201.066528 44184.0 206.89798 16378.0 211.050812 11103.0 214.037262 4504.0 229.061829 119957.0 231.077682 44602.0 232.097809 635360.0 256.303253 2620.0 275.10379 679447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110323 PEPMASS=551.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N=C(O)NC1c1ccc(O)cc1 INCHI=InChI=1S/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-4-6-10(17)7-5-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19) INCHIAUX=PRLATGWSLBXBHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110323 SCANS=7889 57.792149 2585.0 73.709702 3004.0 73.971489 2491.0 82.418892 2559.0 87.921913 2477.0 89.349068 2382.0 92.400574 3333.0 104.312317 3077.0 126.175293 3436.0 167.947876 2484.0 232.097519 38722.0 275.10376 70652.0 278.914703 4445.0 449.354614 2682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110324 PEPMASS=435.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-indol-3-yl-2-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27) INCHIAUX=NLPNTCULNCBQAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110324 SCANS=7890 67.355324 3110.0 70.146149 2914.0 77.500076 2758.0 78.432167 2727.0 81.414619 2756.0 82.407372 3745.0 83.74884 3124.0 92.387108 3167.0 115.054176 4114.0 117.056602 4401.0 118.065331 12105.0 118.665894 3413.0 129.792953 3069.0 130.064926 470789.0 131.072632 20334.0 132.080856 36121.0 142.065033 27858.0 143.072495 30139.0 144.043579 4568.0 144.080551 115394.0 154.064987 47732.0 156.067856 5742.0 156.080765 24963.0 157.075607 30575.0 157.088669 3621.0 158.083542 172952.0 159.04393 4312.0 159.067795 12135.0 159.091415 108677.0 160.075378 229856.0 160.090576 7343.0 161.059372 21913.0 169.075974 4263.0 170.059662 264457.0 171.06543 12123.0 171.091324 378054.0 172.099564 20401.0 177.054184 116143.0 181.074585 21750.0 182.05986 19525.0 182.083588 52510.0 183.067749 37485.0 183.091431 107962.0 183.108109 5547.0 184.074829 29766.0 185.070618 68093.0 189.054153 138042.0 199.086182 83291.0 200.094116 116554.0 202.085861 682299.0 213.053024 4357.0 216.065231 15880.0 217.049866 5931.0 227.082047 5210.0 234.075806 70333.0 259.106903 4202.0 286.068115 4258.0 299.963104 3729.0 306.094788 4333.0 318.112762 23793.0 348.120514 15037.0 351.021698 3465.0 357.122101 42056.0 358.105835 13888.0 375.132965 2065887.0 385.120453 5408.0 403.127777 521043.0 417.142883 55325.0 435.1539 1528988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110325 PEPMASS=479.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 3-indol-3-yl-2-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]propanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27) INCHIAUX=NLPNTCULNCBQAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110325 SCANS=7891 73.96479 2985.0 75.008423 43444.0 91.523453 2967.0 92.389923 3065.0 118.677193 3038.0 159.046097 3471.0 173.061707 4791.0 174.055771 13348.0 175.040024 909938.0 184.040176 16358.0 185.047913 58240.0 186.055725 6892.0 198.056 29485.0 199.039978 3710.0 201.054962 5288.0 208.691772 12999.0 210.056473 4393.0 214.051468 15699.0 216.067215 19787.0 228.066071 15132.0 232.061401 38541.0 242.045853 92013.0 244.060974 21938.0 246.077286 15044.0 271.048553 4391.0 272.056396 401356.0 274.086548 21219.0 304.082428 296587.0 308.852753 3031.0 345.737244 3055.0 357.121948 3354.0 401.115021 4508.0 433.140228 1384778.0 490.230988 3646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110326 PEPMASS=457.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-indol-3-yl-2-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27) INCHIAUX=NLPNTCULNCBQAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110326 SCANS=7892 82.400818 2920.0 110.74337 2990.0 165.519424 3091.0 183.406006 3241.0 454.597198 4186.0 457.135925 7498105.0 459.698334 4422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110327 PEPMASS=433.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 3-indol-3-yl-2-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]propanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27) INCHIAUX=NLPNTCULNCBQAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110327 SCANS=7893 59.998489 3940.0 75.008537 385622.0 82.417747 4244.0 96.009163 9089.0 100.013702 4535.0 104.307793 4183.0 116.050423 20355.0 118.67749 3943.0 131.051224 3904.0 158.044785 4805.0 159.044937 47700.0 173.060806 62025.0 174.056137 72259.0 174.875504 5203.0 175.039993 7042615.0 184.040131 128057.0 185.048065 541288.0 186.056137 65371.0 187.039688 24456.0 189.056381 6722.0 198.056091 248451.0 199.039764 52001.0 200.072052 6883.0 201.05574 49614.0 210.056305 31842.0 213.04422 4455.0 214.05098 138512.0 216.066406 152528.0 228.066772 96979.0 229.049088 8536.0 232.061295 292961.0 242.045822 523342.0 244.033066 8859.0 244.061218 199629.0 245.070541 4708.0 246.076828 85213.0 254.04689 5869.0 256.060852 7283.0 271.049438 57596.0 272.056488 3085145.0 274.087128 152109.0 284.055725 6123.0 286.038147 5805.0 304.082489 2058888.0 315.113586 27463.0 316.083893 7672.0 345.124847 6541.0 357.123169 30638.0 375.135925 24550.0 401.112854 47292.0 433.140198 3594868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110328 PEPMASS=326.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)20-16-8-6-15(7-9-16)17(22)10-4-14-5-11-18(23-2)19(12-14)24-3/h4-12H,1-3H3,(H,20,21)/b10-4+ INCHIAUX=JBZRVLDDCKRMOY-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110328 SCANS=7894 56.96389 7017.0 61.03426 7230.0 65.039101 14412.0 66.747871 10594.0 72.191803 7137.0 79.054649 7690.0 81.033798 50329.0 82.407127 8521.0 91.054207 11951.0 92.04966 14696.0 94.065086 8457.0 98.060364 8468.0 103.05423 14638.0 104.290489 7958.0 105.069847 44524.0 106.06514 87538.0 107.049347 18094.0 118.065048 33365.0 118.661812 10551.0 119.049393 15102.0 120.044273 2716552.0 121.028221 911794.0 124.051979 48494.0 127.855797 7544.0 130.065247 10740.0 131.049667 12322.0 132.056824 17561.0 133.064957 64763.0 135.080002 44009.0 136.075317 54424.0 136.221359 9816.0 137.05954 14398.0 139.075317 131501.0 146.05983 3833638.0 147.043823 612645.0 147.054169 20039.0 148.051804 141061.0 148.0755 51409.0 149.059525 13833.0 154.589767 8047.0 159.043976 44707.0 159.091904 41681.0 160.051727 119727.0 160.075577 33065.0 161.059952 35994.0 162.054672 2389575.0 163.075058 963055.0 165.054611 31275.0 167.070297 43013.0 176.04657 275669.0 177.054855 9784.0 179.35408 8493.0 182.096558 16867.0 187.085114 10117.0 188.070328 6047703.0 191.069901 8301175.0 201.101227 99656.0 210.090759 45746.0 210.480865 8068.0 212.063782 7592.0 222.090698 30275.0 223.099136 12316.0 224.084885 8674.0 224.107239 57652.0 226.053726 7643.0 229.096283 99254.0 241.108887 10060.0 242.117157 47627.0 251.093002 53818.0 252.101135 40407.0 253.083099 11127.0 256.134003 16309.0 264.10321 10031.0 266.116974 229746.0 266.146576 11735.0 267.099731 18597.0 268.096527 17869.0 269.105499 29985.0 283.11969 52124.0 284.12738 1347938.0 285.108734 131414.0 293.103485 16591.0 294.112732 63979.0 295.118683 32810.0 296.093048 18296.0 308.126526 110853.0 310.106964 17805.0 311.11319 73914.0 324.622498 10846.0 326.137787 29027436.0 327.664642 11962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110329 PEPMASS=348.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)20-16-8-6-15(7-9-16)17(22)10-4-14-5-11-18(23-2)19(12-14)24-3/h4-12H,1-3H3,(H,20,21)/b10-4+ INCHIAUX=JBZRVLDDCKRMOY-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110329 SCANS=7895 53.10619 3340.0 87.068581 2996.0 104.302299 3636.0 212.57605 2992.0 307.112823 12523.0 333.094452 6069.0 348.120056 5808472.0 366.131012 14783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110330 PEPMASS=324.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)20-16-8-6-15(7-9-16)17(22)10-4-14-5-11-18(23-2)19(12-14)24-3/h4-12H,1-3H3,(H,20,21)/b10-4+ INCHIAUX=JBZRVLDDCKRMOY-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110330 SCANS=7896 51.270851 3470.0 55.791439 3237.0 81.752457 3321.0 96.045357 92430.0 104.304329 3325.0 109.517387 3603.0 133.029083 19104.0 136.245132 3943.0 147.045471 6169.0 153.066742 68456.0 164.397476 3687.0 195.057938 5673.0 195.077209 117503.0 209.4048 11712.0 209.426392 4926.0 238.086945 20681.0 250.087082 66867.0 252.066605 17973.0 252.102188 3923.0 264.066772 22031.0 266.081818 52498.0 267.090057 129860.0 277.072327 6851.0 279.053528 600912.0 280.098236 58874.0 281.105133 21622.0 282.112976 140944.0 283.09967 3364.0 292.061829 54340.0 292.095337 10072.0 294.077148 3418363.0 308.092957 81850.0 309.100433 613148.0 324.124115 9574908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110331 PEPMASS=370.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)20-16-8-6-15(7-9-16)17(22)10-4-14-5-11-18(23-2)19(12-14)24-3/h4-12H,1-3H3,(H,20,21)/b10-4+ INCHIAUX=JBZRVLDDCKRMOY-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110331 SCANS=7897 57.758381 2637.0 96.04528 32297.0 104.317719 2829.0 153.065994 17263.0 195.076874 19078.0 245.193054 2784.0 267.09021 3638.0 279.052887 12973.0 280.095917 2589.0 282.113129 11613.0 294.077026 214316.0 309.100494 55996.0 324.124481 1153836.0 369.983856 10485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110332 PEPMASS=365.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Hydroxycamptothecin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1 INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=LCZZWLIDINBPRC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110332 SCANS=7898 57.033951 96781.0 82.379547 4269.0 92.354469 4473.0 120.150383 3963.0 123.608711 3982.0 184.062927 193191.0 184.0802 7804.0 185.070496 38663.0 197.070786 74318.0 198.078506 18682.0 199.087036 5020.0 210.092041 4553.0 222.092102 15106.0 225.101578 5078.0 235.084015 28920.0 236.093994 352618.0 237.101349 159804.0 248.103226 6055.0 251.080841 35944.0 252.089432 15626.0 263.082184 26128.0 264.088959 243440.0 265.09668 946345.0 266.065979 5832.0 275.118103 76395.0 276.101746 5471.0 277.132141 60208.0 278.106781 17625.0 279.077972 48096.0 279.10907 8833.0 280.083893 15770.0 288.089386 6161.0 290.068848 6348.0 291.07608 28754.0 291.112579 59477.0 292.085297 41082.0 292.11969 7453.0 293.093872 15393.0 293.127808 385161.0 296.078217 92829.0 303.111389 80966.0 304.090179 5149.0 305.090118 13760.0 306.098969 21543.0 307.069641 16141.0 307.108032 6825.0 308.078094 43223.0 308.114868 18332.0 309.120758 5460.0 319.106903 134127.0 319.642029 5116.0 320.115204 8143.0 321.122742 5250533.0 322.616943 5574.0 336.072906 235333.0 337.079559 14284.0 337.1185 22556.0 347.101715 38348.0 363.316498 20450.0 365.112488 17039592.0 366.920258 22658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110333 PEPMASS=363.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=10-Hydroxycamptothecin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1 INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=LCZZWLIDINBPRC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110333 SCANS=7899 52.467941 2885.0 58.932091 2919.0 66.747131 3558.0 81.469551 3499.0 98.28717 3252.0 120.837196 3080.0 182.047653 6171.0 199.220566 2968.0 209.781403 5841.0 209.800354 4408.0 223.050262 5344.0 233.072723 4793.0 234.0793 58284.0 242.163727 3209.0 245.075226 3705.0 246.080399 23114.0 249.066696 7504.0 250.075272 48122.0 251.046204 32547.0 260.09552 15935.0 262.074463 91912.0 263.082458 14231.0 275.084564 5902.0 275.118652 17465.0 277.061462 148913.0 291.079468 6380.0 291.113434 70228.0 292.780273 3058.0 301.462921 3303.0 303.076721 13591.0 304.084076 24589.0 305.748535 3471.0 308.08374 6885.0 314.266663 3250.0 317.09079 3405.0 318.101837 16427.0 319.108643 9357831.0 363.098694 211419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110334 PEPMASS=727.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=10-Hydroxycamptothecin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1 INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=LCZZWLIDINBPRC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110334 SCANS=7900 68.161324 3082.0 79.596008 3229.0 97.429741 3560.0 108.109978 3285.0 118.656647 4265.0 139.704697 3753.0 260.568817 3179.0 262.074554 5670.0 277.061615 7538.0 319.108765 1886650.0 320.114136 7334.0 363.098755 922794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110335 PEPMASS=387.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Hydroxycamptothecin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1 INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=LCZZWLIDINBPRC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110335 SCANS=7901 52.825901 2238.0 85.370872 2079.0 88.832901 2262.0 97.987503 2201.0 147.103775 2479.0 159.549057 2352.0 166.432816 2284.0 251.867859 2312.0 267.294617 2400.0 343.104462 100857.0 361.114746 4523.0 387.094025 77377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110336 PEPMASS=356.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-phenylpiperazinyl)methyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C20H25N3O3/c1-25-18-9-8-16(14-19(18)26-2)20(24)21-15-22-10-12-23(13-11-22)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,21,24) INCHIAUX=NLIFIKZJGHPTLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110336 SCANS=7902 57.64465 2738.0 70.065514 776455.0 73.946587 4821.0 104.049133 33173.0 118.642014 4123.0 132.080704 535170.0 136.200302 3664.0 140.236588 3505.0 144.08017 3730.0 147.091507 4050.0 160.099396 132701.0 163.122589 4277.0 165.054565 5907.0 174.525757 5164.0 175.122879 8414147.0 175.723938 4583.0 212.630127 3818.0 337.359711 3586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110337 PEPMASS=378.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-phenylpiperazinyl)methyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C20H25N3O3/c1-25-18-9-8-16(14-19(18)26-2)20(24)21-15-22-10-12-23(13-11-22)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,21,24) INCHIAUX=NLIFIKZJGHPTLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110337 SCANS=7903 52.963188 2777.0 53.346359 2818.0 53.809681 2677.0 56.73822 2847.0 65.755013 2827.0 70.065514 393440.0 82.39299 3873.0 84.511978 2929.0 90.727318 2690.0 92.374321 4260.0 104.049263 16970.0 132.080734 271658.0 160.099579 75666.0 169.073242 6827.0 175.12291 2817363.0 185.105057 38078.0 186.442078 3145.0 197.104919 20763.0 204.040787 4286.0 204.063034 201635.0 215.11525 243583.0 216.062927 198252.0 222.071289 5043.0 234.07489 3582.0 257.089111 4485.0 265.869629 2871.0 266.95459 3975.0 378.178314 2626219.0 381.612885 4267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110338 PEPMASS=390.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-phenylpiperazinyl)methyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C20H25N3O3/c1-25-18-9-8-16(14-19(18)26-2)20(24)21-15-22-10-12-23(13-11-22)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,21,24) INCHIAUX=NLIFIKZJGHPTLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110338 SCANS=7904 54.095551 2206.0 56.07608 2150.0 65.697029 2530.0 96.363953 2369.0 97.809227 2751.0 108.564529 2297.0 136.214325 2913.0 140.482773 2453.0 185.405319 2426.0 209.982574 2373.0 212.169571 2949.0 225.283615 2590.0 261.76123 2714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110339 PEPMASS=400.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-phenylpiperazinyl)methyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C20H25N3O3/c1-25-18-9-8-16(14-19(18)26-2)20(24)21-15-22-10-12-23(13-11-22)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,21,24) INCHIAUX=NLIFIKZJGHPTLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110339 SCANS=7905 89.501762 2242.0 90.881691 2307.0 91.677116 2098.0 104.288193 3006.0 148.93718 2630.0 223.286362 2396.0 268.840668 2589.0 313.25769 2752.0 420.941406 2475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110340 PEPMASS=392.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=FUFYDKWEAXYOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110340 SCANS=7906 55.116348 3016.0 64.948936 2833.0 67.018097 5211.0 69.594063 3682.0 72.909843 3808.0 78.193817 3396.0 78.393532 3383.0 82.38076 4046.0 82.657898 3313.0 101.023048 7882.0 102.709846 3711.0 113.023354 6460.0 123.7854 3308.0 125.014954 45032.0 138.994415 47789.0 143.034164 5169.0 153.01001 13893.0 163.030487 15842.0 164.026367 3889.0 165.009995 5752.0 176.025497 15490.0 181.004608 5932.0 184.052078 60084.0 191.025543 38271.0 207.020096 7959.0 219.020447 109082.0 220.028229 59698.0 229.005463 5599.0 229.048279 12866.0 230.034149 6742.0 230.057236 79266.0 232.015961 3813.0 237.030563 18979.0 238.03421 65308.0 247.015121 51151.0 248.02243 13314.0 253.046341 5574.0 254.0569 48017.0 258.031097 5166.0 260.04776 12523.0 260.999695 5839.0 261.030792 155990.0 264.040405 12702.0 265.025909 1664003.0 266.033661 396527.0 274.026917 4237.0 279.051819 3785.0 285.018127 5822.0 286.024963 17325.0 287.009674 6233.0 288.041931 35364.0 288.992371 5957.0 289.025635 110106.0 296.054718 80968.0 302.022125 6295.0 303.026978 25653.0 304.036896 48121.0 305.020477 309450.0 306.052307 220587.0 307.036804 7894.0 313.011536 5649.0 314.020172 28232.0 315.004852 6094.0 331.023956 92393.0 332.031525 1427717.0 333.01535 41612.0 347.067535 88939.0 349.033691 53307.0 350.042145 622750.0 375.060822 5880.0 390.081146 3987.0 392.08902 4100966.0 394.107056 4330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110341 PEPMASS=390.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=FUFYDKWEAXYOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110341 SCANS=7907 65.998154 475063.0 82.395828 3388.0 84.008926 4768.0 85.029327 3331.0 118.650047 2716.0 126.056107 1708886.0 141.01944 139123.0 157.960983 3455.0 166.509521 2765.0 176.027084 3971.0 202.006973 2842.0 231.793091 2790.0 247.005432 3532.0 262.064148 17771.0 263.011749 16930.0 286.028137 4856.0 290.060455 3320.0 302.021912 5919.0 330.016785 38764.0 372.061768 3393.0 390.074982 81929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110342 PEPMASS=436.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=FUFYDKWEAXYOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110342 SCANS=7908 53.140171 2732.0 63.20895 2087.0 65.998207 39147.0 73.948143 2895.0 82.395668 2945.0 87.64196 2630.0 100.957428 2331.0 104.282387 2482.0 126.05616 193190.0 128.034058 2589.0 141.019821 24909.0 175.035629 2391.0 208.657181 5159.0 390.075592 58054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110343 PEPMASS=414.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=FUFYDKWEAXYOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110343 SCANS=7909 64.149963 2553.0 68.638863 2332.0 72.099983 2678.0 73.941643 3008.0 78.210587 2202.0 80.838127 2309.0 104.271072 2941.0 118.633598 2289.0 123.162086 2236.0 138.665115 2383.0 208.212082 3404.0 208.2314 9044.0 263.009888 24951.0 265.005127 26615.0 271.900452 2373.0 300.984955 2871.0 301.992432 3096.0 354.013397 44497.0 362.309601 2519.0 367.989563 45879.0 369.010559 2892.0 372.021332 2610.0 414.076447 386196.0 432.08078 20255.0 455.099243 30904.0 552.863708 2647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110344 PEPMASS=478.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-amino-6-cyclopropyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl 6,7-dime thoxy(2-1,2,3,4-tetrahydroisoquinolyl) ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CN(C(=O)c1sc3nc(C4CC4)cc(C(F)(F)F)c3c1N)CC2 INCHI=InChI=1S/C23H22F3N3O3S/c1-31-16-7-12-5-6-29(10-13(12)8-17(16)32-2)22(30)20-19(27)18-14(23(24,25)26)9-15(11-3-4-11)28-21(18)33-20/h7-9,11H,3-6,10,27H2,1-2H3 INCHIAUX=RYEDQEPZNUYZFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110344 SCANS=7910 77.854141 3336.0 91.892174 3230.0 112.47924 3007.0 137.44017 3111.0 146.072342 14169.0 147.067123 6519.0 147.752838 3068.0 151.075378 5102.0 162.091049 48871.0 165.090836 135257.0 177.090683 81459.0 179.09285 6470.0 188.040314 30295.0 192.101212 15534.0 194.117249 2328256.0 197.843323 3533.0 199.048889 4859.0 208.162598 3156.0 208.181381 12497.0 213.061752 4532.0 217.020813 11600.0 217.12767 3497.0 220.097107 7150.0 223.047119 14073.0 224.054962 14133.0 236.289246 3451.0 237.028717 59550.0 242.01178 21075.0 245.036774 28482.0 257.034851 2180535.0 275.045868 22744.0 285.029694 1678457.0 298.060913 4464.0 389.964447 3850.0 478.139587 1918793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110345 PEPMASS=500.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-amino-6-cyclopropyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl 6,7-dime thoxy(2-1,2,3,4-tetrahydroisoquinolyl) ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CN(C(=O)c1sc3nc(C4CC4)cc(C(F)(F)F)c3c1N)CC2 INCHI=InChI=1S/C23H22F3N3O3S/c1-31-16-7-12-5-6-29(10-13(12)8-17(16)32-2)22(30)20-19(27)18-14(23(24,25)26)9-15(11-3-4-11)28-21(18)33-20/h7-9,11H,3-6,10,27H2,1-2H3 INCHIAUX=RYEDQEPZNUYZFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110345 SCANS=7911 63.825859 2862.0 82.404549 3108.0 101.368736 2875.0 104.296379 3975.0 128.682602 3349.0 211.074738 3641.0 301.242462 3524.0 485.093628 5420.0 500.121429 5911767.0 519.513245 3425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110346 PEPMASS=304.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(4-pyridyl)-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccncc1 INCHI=InChI=1S/C12H13N7O3/c1-7(15-9-11(21)16-12(22)19-17-9)10(20)18-14-6-8-2-4-13-5-3-8/h2-7H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-6+ INCHIAUX=NKEXTNLGLAPHOC-MKMNVTDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110346 SCANS=7912 68.049759 44816.0 71.27243 4898.0 72.937393 5409.0 74.246094 4262.0 75.976952 5159.0 77.944382 5226.0 78.034081 11866.0 79.04216 32134.0 80.049843 29397.0 80.531326 4424.0 82.401543 5394.0 84.055801 48045.0 92.049622 39249.0 92.374771 5322.0 93.057327 25642.0 94.065086 6107.0 95.060387 90824.0 104.159973 4822.0 105.044701 5336770.0 106.052338 36077.0 107.060303 497535.0 108.067833 55078.0 111.031563 40338.0 113.175621 4929.0 120.080658 10706.0 122.071213 8912396.0 133.076355 5700.0 134.083679 9440.0 138.029602 7513.0 148.086777 100323.0 153.040924 37182.0 155.056183 2165035.0 176.081818 41404.0 180.887589 7746.0 181.035965 34806.0 183.0513 146709.0 190.872635 12657.0 208.882477 76070.0 226.893005 74942.0 236.875488 5629.0 243.868073 10735.0 252.872467 9158.0 280.866821 189004.0 298.876038 7721.0 304.114685 12753987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110347 PEPMASS=302.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(4-pyridyl)-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccncc1 INCHI=InChI=1S/C12H13N7O3/c1-7(15-9-11(21)16-12(22)19-17-9)10(20)18-14-6-8-2-4-13-5-3-8/h2-7H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-6+ INCHIAUX=NKEXTNLGLAPHOC-MKMNVTDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110347 SCANS=7913 66.009201 4285.0 67.029701 101973.0 68.025284 5223.0 69.009109 39162.0 84.020042 115214.0 92.050423 108356.0 94.041023 5541.0 95.024933 46554.0 97.004318 5227.0 97.040611 5169.0 109.014816 4225.0 109.999336 5960.0 110.035896 74530.0 111.019882 88999.0 112.051567 1196132.0 118.040894 23753.0 120.056633 528018.0 125.035797 32753.0 125.045486 5544.0 126.018448 49553.0 127.026077 60186.0 137.022675 4701.0 138.030853 291493.0 138.501541 3642.0 139.02597 19942.0 140.047363 4247.0 141.030334 3980.0 152.058731 5852.0 153.041733 380207.0 154.049805 21155.0 155.057297 86685.0 168.041321 18864.0 173.08371 5202.0 174.067795 4504.0 181.036728 5476466.0 189.077682 4216.0 196.047195 23728.0 198.063232 232862.0 210.987808 5323.0 216.089188 7857.0 259.094727 512261.0 302.100739 4267733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110348 PEPMASS=416.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)OCC(O)=Nc2cc(C)ccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C23H29NO6/c1-6-27-19-12-17(13-20(28-7-2)22(19)29-8-3)23(26)30-14-21(25)24-18-11-15(4)9-10-16(18)5/h9-13H,6-8,14H2,1-5H3,(H,24,25) INCHIAUX=QQWPTHFCUNWLAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110348 SCANS=7914 97.064217 3732.0 100.753036 2774.0 104.285133 2680.0 107.048927 3205.0 125.023804 5210.0 125.059708 7386.0 136.217087 3791.0 150.414764 3078.0 153.018051 146918.0 157.013428 3581.0 181.049225 338265.0 185.40509 3280.0 193.048889 4306.0 199.095108 5221.0 209.080536 1335855.0 237.11171 4154684.0 238.116257 3951.0 270.455566 3687.0 295.116852 234493.0 296.121613 3931.0 297.491302 4001.0 371.079071 21136.0 375.632019 6824.0 384.636963 31575.0 389.087952 4613.0 396.146759 21215.0 416.203583 5448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110349 PEPMASS=438.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)OCC(O)=Nc2cc(C)ccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C23H29NO6/c1-6-27-19-12-17(13-20(28-7-2)22(19)29-8-3)23(26)30-14-21(25)24-18-11-15(4)9-10-16(18)5/h9-13H,6-8,14H2,1-5H3,(H,24,25) INCHIAUX=QQWPTHFCUNWLAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110349 SCANS=7915 61.07428 3298.0 65.335648 2776.0 69.185959 2811.0 74.016243 3567.0 77.659233 2836.0 103.763481 2857.0 162.157272 3237.0 166.707474 3309.0 226.90242 2961.0 284.217072 3300.0 388.02121 22792.0 394.125244 5053.0 397.058075 27360.0 415.058594 6845.0 436.368683 3286.0 438.187805 5790788.0 456.198486 20726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110350 PEPMASS=547.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110350 SCANS=7916 53.783661 7217.0 78.965439 6960.0 79.122658 8419.0 90.554001 6699.0 100.040466 54954.0 101.060852 5385708.0 102.741432 6649.0 104.28614 8719.0 107.037537 6848.0 108.045563 471401.0 117.045822 357774.0 118.030037 8600.0 129.092346 36142.0 130.066589 10992.0 132.03392 9096.0 133.040695 690957.0 136.040558 175813.0 142.567169 7444.0 145.077377 74465.0 146.060791 14925.0 155.061829 72472.0 158.04892 17527.0 161.035706 3122602.0 162.057175 10013.0 164.071716 31753.0 173.072098 806683.0 180.029984 17882.0 189.067474 36328.0 190.037781 16550.0 190.074905 225421.0 191.082718 7467280.0 191.473633 8574.0 195.053223 31797.0 201.066788 48980.0 206.897202 12100.0 207.512802 39394.0 207.535431 13298.0 217.061798 367770.0 218.034149 9183.0 218.069153 100418.0 219.077545 4237378.0 234.06456 30301.0 244.049561 29253.0 245.056763 9027571.0 250.058731 9207.0 262.05954 102492.0 263.067383 5837457.0 274.886475 13862.0 301.202423 190715.0 329.224731 50568.0 357.217316 12821.0 373.216248 63573.0 401.208038 2817233.0 445.197662 465561.0 547.266357 10122048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110351 PEPMASS=547.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110351 SCANS=7917 80.6035 3721.0 86.868599 3385.0 92.398537 4058.0 97.883476 3650.0 100.040192 14615.0 101.06073 1697571.0 104.812187 3964.0 108.045433 144767.0 110.146187 3919.0 117.0457 119343.0 129.091751 5982.0 133.040512 213967.0 136.040405 51460.0 145.077255 18043.0 146.060623 6991.0 155.061493 21173.0 161.03566 1015975.0 164.072159 6276.0 173.07196 258869.0 176.906494 4024.0 180.029709 6863.0 189.067139 7943.0 190.03862 5611.0 190.07486 71803.0 191.082718 2322580.0 195.054092 6445.0 195.729523 5118.0 201.067154 18283.0 207.815796 26675.0 216.054581 5216.0 217.061935 111065.0 218.069611 27370.0 219.077515 1366161.0 234.065933 15349.0 243.663193 3921.0 244.050568 5654.0 245.056702 2872645.0 262.059937 29947.0 263.067322 1896278.0 265.005463 3471.0 301.200867 58047.0 329.223511 15957.0 373.212372 16559.0 401.20816 923833.0 443.196777 3998.0 445.197998 157723.0 547.266479 3283820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110352 PEPMASS=549.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110352 SCANS=7918 51.488461 2557.0 94.897667 3138.0 108.48835 2675.0 122.540489 2907.0 125.319153 2750.0 136.027451 4251.0 136.039276 110154.0 146.0242 5355.0 154.049194 4834.0 164.034058 74840.0 182.044846 6633.0 191.08136 23846.0 209.093002 5048.0 215.174622 3226.0 237.0867 298475.0 244.198334 2973.0 247.071442 11816.0 265.081543 620617.0 283.09491 2561.0 549.28241 13712.0 549.367859 11751.0 573.42688 3339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110353 PEPMASS=549.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110353 SCANS=7919 52.181629 2392.0 136.039276 32297.0 142.959183 3026.0 144.569427 2524.0 164.033813 22691.0 177.197479 2940.0 191.080627 9751.0 198.692123 2547.0 236.114288 2918.0 237.06572 2405.0 237.086563 106902.0 265.081421 204396.0 291.463226 2913.0 391.18454 2933.0 508.277405 6226.0 549.285034 11985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110354 PEPMASS=571.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110354 SCANS=7920 66.193817 3163.0 79.215782 3333.0 80.331177 3442.0 95.085587 4840.0 104.29435 3402.0 114.701683 3522.0 118.699013 3987.0 124.036621 19434.0 152.600754 3581.0 153.312332 3356.0 157.825577 3857.0 158.021118 5711.0 170.446793 3320.0 186.015991 777231.0 189.912125 3846.0 205.120148 16929.0 215.078217 43838.0 243.073669 2028536.0 259.068481 84293.0 274.832062 4078.0 287.063263 667308.0 288.154053 4441.0 307.187134 156392.0 322.461304 3707.0 376.135468 3892.0 390.224609 17156.0 408.235107 245468.0 446.873535 4075.0 448.762695 3917.0 469.19101 11255.0 543.265625 5012.0 571.261841 3161904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110355 PEPMASS=571.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110355 SCANS=7921 54.970501 3321.0 75.372749 2819.0 98.955353 3971.0 108.694862 3184.0 124.036583 13436.0 136.199142 3145.0 158.021088 3802.0 186.01593 477293.0 205.120041 5407.0 215.078629 22168.0 243.073654 1290513.0 259.068481 45530.0 287.063293 398486.0 307.186951 100493.0 379.894409 3876.0 390.223053 3545.0 396.964722 3670.0 408.234802 147649.0 469.193329 4328.0 571.261719 2267146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110356 PEPMASS=436.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)25-22-15(2)8-7-9-16(22)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BKOOEMQTIGXOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110356 SCANS=7922 101.6978 2304.0 110.412331 2470.0 120.386749 2558.0 128.050354 6177.0 130.066193 13778.0 132.045166 4585.0 144.045609 18985.0 158.047714 9729.0 158.06134 24072.0 160.040405 21787.0 176.071152 10036.0 197.108917 4543.0 199.124237 67357.0 201.103439 13161.0 213.103027 36061.0 215.118744 10779.0 229.097763 21080.0 243.114349 20714.0 245.093063 14357.0 275.10376 16433.0 305.129211 47847.0 358.055084 2885.0 390.182465 557615.0 436.185852 3969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110357 PEPMASS=392.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)25-22-15(2)8-7-9-16(22)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BKOOEMQTIGXOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110357 SCANS=7923 63.334549 2631.0 70.065643 14509.0 73.947243 3470.0 93.999672 2808.0 128.049576 4404.0 130.064896 107545.0 144.044617 19259.0 146.059769 107893.0 157.07605 5061.0 158.059921 155395.0 173.070236 4019.0 186.055191 20237.0 187.056168 3006.0 201.065414 24247.0 208.667694 12474.0 215.11702 28743.0 231.11235 196956.0 243.11235 1019627.0 271.107086 3286684.0 284.138306 32178.0 303.173492 3646.0 392.200653 20664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110358 PEPMASS=390.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)25-22-15(2)8-7-9-16(22)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BKOOEMQTIGXOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110358 SCANS=7924 58.258789 2673.0 59.013309 4492.0 73.956497 3558.0 80.050438 3414.0 82.401779 4397.0 86.060997 3670.0 89.884087 3048.0 92.050339 6677.0 96.258369 2750.0 100.076973 4456.0 104.287697 2927.0 108.679543 3110.0 115.054771 3557.0 116.050247 37298.0 120.081673 22102.0 128.050507 131415.0 130.066055 192851.0 132.04538 38103.0 142.065872 16600.0 143.061142 6218.0 144.033081 5885.0 144.045319 136281.0 144.081451 7007.0 146.060791 5913.0 156.069153 44657.0 157.077179 21510.0 158.047913 113575.0 158.060959 213490.0 160.040207 254403.0 172.040146 22111.0 174.055984 6695.0 176.071487 119599.0 183.092972 14292.0 184.040253 27918.0 195.092667 4054.0 197.108444 52454.0 199.123901 477580.0 201.103165 246581.0 202.050644 13520.0 213.103165 295956.0 215.118835 68182.0 225.10376 5864.0 227.082916 4621.0 228.089661 4470.0 229.0979 259780.0 231.113388 16700.0 236.832916 3038.0 243.113571 187386.0 245.092987 241078.0 269.093201 21325.0 275.103729 252584.0 287.103577 19014.0 305.129333 633948.0 349.12085 5194.0 369.021606 3003.0 390.182312 2078054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110359 PEPMASS=414.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)25-22-15(2)8-7-9-16(22)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BKOOEMQTIGXOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110359 SCANS=7925 52.911572 3002.0 58.265831 2694.0 73.948547 3740.0 93.898697 3050.0 118.64505 3295.0 293.090149 6799.0 328.122131 4796.0 373.081543 3503.0 382.090088 14954.0 382.5979 3799.0 396.16803 4307.0 412.006653 4299.0 414.177917 8465376.0 432.188232 7853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110360 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110360 SCANS=7926 51.808929 141233.0 52.977261 104205.0 66.737846 117933.0 68.306213 115279.0 69.034187 226541.0 82.391373 187667.0 92.36499 112797.0 92.371269 127090.0 93.444572 106524.0 95.249748 113914.0 104.203979 119783.0 118.642281 138233.0 262.375488 151913.0 326.411102 146335.0 327.270111 1985966.0 329.286255 908172.0 343.265808 888109.0 345.279694 6539310.0 347.29538 2112436.0 355.264618 1741500.0 365.306732 2817713.0 373.275909 763702.0 389.2659 447903.0 391.285858 237762448.0 393.330383 137096.0 409.300385 199951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110361 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110361 SCANS=7927 59.836208 91171.0 75.94912 80252.0 81.022148 97035.0 85.21241 90912.0 92.433487 100813.0 118.719917 120831.0 125.398979 96690.0 146.425293 93584.0 209.093262 514323.0 209.113739 101134.0 303.430267 146454.0 315.518524 104348.0 327.269623 1502724.0 329.286194 956993.0 343.263092 812624.0 345.279694 5193522.0 347.29538 1745237.0 355.26474 1213356.0 363.291443 151735.0 365.306122 1928524.0 373.275879 437506.0 389.270996 165651.0 391.285736 191296864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110362 PEPMASS=785.593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110362 SCANS=7928 55.05476 24775.0 67.054977 131400.0 69.070213 61212.0 79.054543 24325.0 81.07045 594119.0 83.049538 16614.0 83.086098 160101.0 85.065048 29895.0 91.054359 31363.0 93.070381 204219.0 95.08606 522290.0 97.064659 15460.0 97.101334 15666.0 98.956596 14182.0 99.043983 65206.0 101.059464 91340.0 101.690689 16070.0 102.416512 12601.0 104.256271 21748.0 105.070267 181333.0 107.078651 23943.0 107.085838 364306.0 109.064568 15815.0 109.101578 447492.0 115.07534 28948.0 117.069519 12804.0 119.085716 233430.0 121.091553 17615.0 121.101288 419022.0 123.08049 25587.0 123.116837 141082.0 123.649597 14649.0 125.095497 17504.0 127.075523 23287.0 129.090683 18375.0 130.827271 13893.0 131.085388 53689.0 133.101379 287442.0 135.080353 17749.0 135.116821 703081.0 136.165314 14530.0 137.095779 67447.0 137.131943 32653.0 139.074738 22027.0 141.090363 66511.0 145.100693 77960.0 147.104156 24057.0 147.116653 501088.0 149.095657 88021.0 149.132446 571584.0 151.111252 56923.0 153.091049 110529.0 155.106216 57363.0 157.922211 18302.0 159.116684 153366.0 161.132492 647686.0 163.111267 70548.0 163.148087 419086.0 165.091095 15287.0 165.126633 24615.0 167.106689 228969.0 169.101044 16476.0 169.122177 56021.0 171.115295 17272.0 173.132812 105211.0 175.110626 21215.0 175.148132 564798.0 177.127182 126741.0 177.163528 171950.0 179.106705 32594.0 181.122116 337666.0 183.117325 16093.0 185.132629 32391.0 187.112686 15233.0 187.148117 182974.0 189.128235 50321.0 189.163559 438932.0 191.142761 19691.0 191.178772 18379.0 193.122665 146693.0 195.137939 583489.0 197.130768 18277.0 199.146851 16756.0 201.163651 369602.0 203.142914 81898.0 203.179276 310634.0 207.137878 256897.0 209.153351 152913.0 211.147598 161078.0 213.164978 37844.0 215.142166 33885.0 215.179153 922693.0 217.157959 34280.0 217.195053 113151.0 219.174744 26544.0 221.13002 28443.0 221.153519 638299.0 223.169464 70023.0 225.163422 97722.0 227.179123 58203.0 229.158035 116300.0 229.194824 440717.0 229.217407 13713.0 231.174179 20092.0 233.153061 32231.0 235.16893 254668.0 237.185318 53156.0 239.18013 57643.0 241.193451 69206.0 243.174637 61459.0 243.210602 515361.0 245.190033 15443.0 247.168793 647263.0 249.184311 170853.0 257.188904 60349.0 257.226288 84944.0 261.184967 499840.0 263.200226 122070.0 273.182373 18859.0 275.200378 457568.0 279.209167 24484.0 287.200073 68552.0 289.216003 73345.0 297.222107 20499.0 297.257599 71717.0 301.217285 136143.0 311.273865 27988.0 315.23233 31867.0 321.257324 625396.0 339.267822 2182574.0 357.278412 21286356.0 375.288971 3724016.0 393.299805 323991.0 749.573242 94822.0 767.421265 18676.0 767.581482 773480.0 785.592163 3737422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110363 PEPMASS=783.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110363 SCANS=7929 59.97113 5829.0 63.090172 5905.0 68.364952 5600.0 69.586937 5754.0 74.989037 5378.0 78.975388 5159.0 92.369003 6604.0 94.617264 5254.0 100.333557 5780.0 139.893356 5665.0 141.416077 5812.0 185.37886 6925.0 185.833786 6079.0 373.277802 7883.0 391.286224 16983290.0 392.288574 34711.0 409.296448 831666.0 614.446533 6787.0 783.580566 4884197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110364 PEPMASS=785.593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110364 SCANS=7930 55.054649 12695.0 63.390419 13587.0 66.766853 12170.0 67.054817 107098.0 69.070084 28189.0 79.054367 55382.0 81.070412 511569.0 82.428322 12736.0 83.085991 109978.0 85.064888 55040.0 91.054626 24547.0 93.070168 168318.0 95.08596 469446.0 97.101219 13851.0 99.043953 67553.0 101.059982 89383.0 105.070183 145359.0 107.078621 17960.0 107.085861 315372.0 109.101479 379117.0 115.075394 19723.0 119.085808 182895.0 121.10128 401921.0 123.080048 23927.0 123.116913 121180.0 127.075203 28523.0 131.085281 25263.0 133.101196 232140.0 135.079605 16290.0 135.11676 631385.0 137.09581 59524.0 137.131912 20488.0 139.074722 20459.0 141.090988 25673.0 145.100555 80608.0 147.116714 404278.0 149.09549 70936.0 149.132339 491414.0 151.111389 51277.0 153.090332 91386.0 155.105957 64787.0 159.116409 125288.0 161.096893 13912.0 161.132309 499886.0 163.111237 85411.0 163.147812 346348.0 165.126205 13101.0 167.106232 194603.0 169.099915 19587.0 169.121811 22080.0 171.116211 20207.0 173.132339 91567.0 175.111435 28508.0 175.147644 432868.0 177.126389 85731.0 177.163483 107608.0 181.122375 253507.0 181.774475 13854.0 183.116516 18914.0 183.135681 13807.0 185.132431 25170.0 187.14827 134301.0 189.128143 23391.0 189.163498 353455.0 191.142471 29366.0 193.122116 101785.0 195.118118 20112.0 195.137604 498099.0 197.13089 19551.0 199.147705 23583.0 201.163345 287921.0 203.061264 14949.0 203.142761 80602.0 203.179245 250397.0 207.137665 201727.0 209.152725 122475.0 211.148346 122107.0 213.163742 18909.0 215.179138 774162.0 217.195435 97025.0 219.173767 21007.0 221.129379 25118.0 221.153305 508175.0 223.168243 27792.0 225.164642 90860.0 227.178757 26899.0 229.157715 75377.0 229.194931 366899.0 233.152908 68362.0 235.168533 213861.0 237.185257 28869.0 239.178818 18515.0 241.194366 63515.0 243.17395 52587.0 243.210144 458510.0 247.168854 486235.0 249.18454 136810.0 257.190582 22700.0 257.225952 58791.0 261.18457 357910.0 263.200256 112815.0 265.194427 22872.0 275.199951 355782.0 279.21405 15674.0 287.200256 58163.0 289.216278 66121.0 297.257385 52094.0 301.215424 133181.0 311.273041 20512.0 315.232361 22442.0 321.256775 567661.0 339.267517 1817331.0 357.278076 18603294.0 359.030121 15765.0 375.288483 3204563.0 393.299194 287059.0 749.577393 29725.0 767.580383 629348.0 785.591309 3121922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110365 PEPMASS=427.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110365 SCANS=7931 50.83963 10775.0 64.965179 9343.0 65.881737 14397.0 74.650101 8710.0 97.715286 10016.0 229.617645 11220.0 289.317444 12122.0 391.285461 390366.0 391.339569 17052.0 427.262543 913913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110366 PEPMASS=427.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110366 SCANS=7932 58.5126 8428.0 61.867729 7630.0 73.765793 8039.0 75.263557 8131.0 75.268593 9133.0 80.75769 8097.0 104.343224 9155.0 104.527206 8363.0 185.503418 8566.0 208.926315 47540.0 213.946716 8594.0 284.814301 8472.0 303.428162 17321.0 391.285767 336512.0 427.262177 695412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110367 PEPMASS=375.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110367 SCANS=7933 67.054787 19040.0 73.933388 9728.0 77.884827 9338.0 81.070679 91349.0 82.380013 11413.0 83.08606 12032.0 85.064957 17767.0 92.35511 12793.0 93.070328 21252.0 95.085991 53942.0 101.059486 9483.0 104.258339 8854.0 105.070259 18918.0 107.085953 47942.0 109.101852 79869.0 116.85083 10138.0 119.085693 19066.0 121.101433 63605.0 123.117409 17028.0 133.101196 44902.0 135.116913 106154.0 137.132935 8877.0 145.102066 16291.0 147.116776 107044.0 147.313889 9795.0 149.132034 76080.0 159.116791 12696.0 161.132797 95281.0 163.147934 20415.0 175.148285 68752.0 181.122665 13095.0 187.147675 14376.0 189.164062 62551.0 193.122498 53402.0 195.137924 19541.0 195.226349 11630.0 201.163589 60082.0 203.179169 38149.0 207.137177 37517.0 209.24852 21034.0 211.147919 16470.0 215.179779 69558.0 221.153275 19511.0 225.164154 13426.0 229.158813 21683.0 229.19574 39986.0 243.209381 14681.0 247.169449 45824.0 257.187469 12720.0 261.184814 50209.0 263.199677 10182.0 265.19516 10732.0 275.200256 49865.0 280.857971 9480.0 311.272583 177417.0 321.257324 138918.0 339.231842 11797.0 339.267792 605838.0 357.278381 1382008.0 375.289001 659315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110368 PEPMASS=375.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110368 SCANS=7934 50.485291 7951.0 67.05471 13944.0 79.054863 8970.0 81.070488 95535.0 82.426758 8343.0 83.085907 13902.0 85.065102 18138.0 92.410347 9895.0 93.07029 19578.0 95.086128 69145.0 97.064461 7380.0 104.323563 7838.0 105.070007 19651.0 107.085609 47166.0 109.101562 66576.0 119.085579 35237.0 121.065331 7067.0 121.101448 73965.0 123.116997 15037.0 133.101196 37581.0 135.116852 110292.0 136.68956 9194.0 145.101242 14055.0 147.116776 80740.0 149.132477 68733.0 159.116241 17643.0 161.132065 96454.0 163.148346 42335.0 167.107544 10002.0 173.132614 13956.0 175.14801 54226.0 177.164825 8215.0 181.122009 9586.0 187.147751 15458.0 189.16362 19490.0 193.122055 53083.0 195.137161 29800.0 201.163239 55205.0 203.179245 16697.0 207.138412 28644.0 211.148392 10335.0 215.179291 66461.0 217.19632 7950.0 219.175568 8085.0 221.153229 18096.0 221.571228 8625.0 225.163055 10045.0 229.157837 15662.0 229.194748 31957.0 235.169617 18217.0 243.174408 10829.0 243.211136 41844.0 247.169281 36180.0 261.184418 48920.0 275.200439 36110.0 292.165375 7623.0 311.27301 153392.0 313.315094 9051.0 321.257233 134409.0 339.267792 665382.0 357.278198 1277271.0 375.288788 547320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110369 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Caffeicacid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110369 SCANS=7935 50.56073 96191.0 63.05904 111745.0 67.506813 103924.0 91.055077 120369.0 98.079597 114918.0 99.618477 141990.0 107.04985 249120.0 109.544006 124793.0 134.037735 656265.0 135.04538 88829232.0 179.035141 33196366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110370 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Caffeicacid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110370 SCANS=7936 53.991409 15454.0 79.054741 113855.0 89.039062 553810.0 89.579964 17293.0 104.298218 18301.0 107.049637 383991.0 117.033783 1378810.0 135.044159 4099445.0 145.028442 3016808.0 145.038055 85892.0 153.643433 18730.0 163.039017 8084998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110371 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Caffeicacid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110371 SCANS=7937 60.275951 13850.0 75.718193 14998.0 89.039162 72568.0 91.055183 18662.0 92.384537 15743.0 107.049187 97661.0 117.033737 215837.0 118.663002 14561.0 133.621948 14441.0 135.044159 826593.0 139.039154 34328.0 145.028458 1193055.0 163.039017 9903765.0 181.049225 129571.0 196.818512 15170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110372 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Caffeicacid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110372 SCANS=7938 66.694977 2356.0 72.741814 2226.0 73.969383 2228.0 107.33149 2051.0 110.048508 2228.0 135.045578 15104.0 151.291824 2013.0 151.848221 2633.0 179.034927 74720.0 185.435455 2548.0 285.584686 2924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110373 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110373 SCANS=7939 51.808929 141233.0 52.977261 104205.0 66.737846 117933.0 68.306213 115279.0 69.034187 226541.0 82.391373 187667.0 92.36499 112797.0 92.371269 127090.0 93.444572 106524.0 95.249748 113914.0 104.203979 119783.0 118.642281 138233.0 262.375488 151913.0 326.411102 146335.0 327.270111 1985966.0 329.286255 908172.0 343.265808 888109.0 345.279694 6539310.0 347.29538 2112436.0 355.264618 1741500.0 365.306732 2817713.0 373.275909 763702.0 389.2659 447903.0 391.285858 237762448.0 393.330383 137096.0 409.300385 199951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110374 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110374 SCANS=7940 69.034027 61264.0 136.246246 14570.0 158.005722 10466.0 185.444946 15356.0 208.495468 62208.0 317.284332 44944.0 327.269836 622724.0 329.28598 441170.0 343.264954 391084.0 345.279877 2280270.0 347.295868 730070.0 355.187927 19036.0 355.264923 529074.0 363.291565 73216.0 365.305908 903474.0 373.276489 188576.0 389.262268 57232.0 391.285675 79231568.0 393.281342 32027.0 393.340851 44248.0 409.299164 104172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110375 PEPMASS=437.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110375 SCANS=7941 52.248821 2305.0 66.756462 3756.0 87.149521 2512.0 91.455658 2544.0 92.396942 3379.0 141.85582 3010.0 162.505005 2846.0 164.927872 5069.0 174.955917 4310.0 208.486023 8801.0 212.294342 2984.0 232.914871 4567.0 287.854065 2719.0 298.923889 3071.0 300.904816 3273.0 341.8638 3224.0 391.285736 2191107.0 409.296326 92606.0 437.291016 142760.0 461.903992 2851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110376 PEPMASS=785.593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110376 SCANS=7942 55.05476 24775.0 67.054977 131400.0 69.070213 61212.0 79.054543 24325.0 81.07045 594119.0 83.049538 16614.0 83.086098 160101.0 85.065048 29895.0 91.054359 31363.0 93.070381 204219.0 95.08606 522290.0 97.064659 15460.0 97.101334 15666.0 98.956596 14182.0 99.043983 65206.0 101.059464 91340.0 101.690689 16070.0 102.416512 12601.0 104.256271 21748.0 105.070267 181333.0 107.078651 23943.0 107.085838 364306.0 109.064568 15815.0 109.101578 447492.0 115.07534 28948.0 117.069519 12804.0 119.085716 233430.0 121.091553 17615.0 121.101288 419022.0 123.08049 25587.0 123.116837 141082.0 123.649597 14649.0 125.095497 17504.0 127.075523 23287.0 129.090683 18375.0 130.827271 13893.0 131.085388 53689.0 133.101379 287442.0 135.080353 17749.0 135.116821 703081.0 136.165314 14530.0 137.095779 67447.0 137.131943 32653.0 139.074738 22027.0 141.090363 66511.0 145.100693 77960.0 147.104156 24057.0 147.116653 501088.0 149.095657 88021.0 149.132446 571584.0 151.111252 56923.0 153.091049 110529.0 155.106216 57363.0 157.922211 18302.0 159.116684 153366.0 161.132492 647686.0 163.111267 70548.0 163.148087 419086.0 165.091095 15287.0 165.126633 24615.0 167.106689 228969.0 169.101044 16476.0 169.122177 56021.0 171.115295 17272.0 173.132812 105211.0 175.110626 21215.0 175.148132 564798.0 177.127182 126741.0 177.163528 171950.0 179.106705 32594.0 181.122116 337666.0 183.117325 16093.0 185.132629 32391.0 187.112686 15233.0 187.148117 182974.0 189.128235 50321.0 189.163559 438932.0 191.142761 19691.0 191.178772 18379.0 193.122665 146693.0 195.137939 583489.0 197.130768 18277.0 199.146851 16756.0 201.163651 369602.0 203.142914 81898.0 203.179276 310634.0 207.137878 256897.0 209.153351 152913.0 211.147598 161078.0 213.164978 37844.0 215.142166 33885.0 215.179153 922693.0 217.157959 34280.0 217.195053 113151.0 219.174744 26544.0 221.13002 28443.0 221.153519 638299.0 223.169464 70023.0 225.163422 97722.0 227.179123 58203.0 229.158035 116300.0 229.194824 440717.0 229.217407 13713.0 231.174179 20092.0 233.153061 32231.0 235.16893 254668.0 237.185318 53156.0 239.18013 57643.0 241.193451 69206.0 243.174637 61459.0 243.210602 515361.0 245.190033 15443.0 247.168793 647263.0 249.184311 170853.0 257.188904 60349.0 257.226288 84944.0 261.184967 499840.0 263.200226 122070.0 273.182373 18859.0 275.200378 457568.0 279.209167 24484.0 287.200073 68552.0 289.216003 73345.0 297.222107 20499.0 297.257599 71717.0 301.217285 136143.0 311.273865 27988.0 315.23233 31867.0 321.257324 625396.0 339.267822 2182574.0 357.278412 21286356.0 375.288971 3724016.0 393.299805 323991.0 749.573242 94822.0 767.421265 18676.0 767.581482 773480.0 785.592163 3737422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110377 PEPMASS=783.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110377 SCANS=7943 59.97113 5829.0 63.090172 5905.0 68.364952 5600.0 69.586937 5754.0 74.989037 5378.0 78.975388 5159.0 92.369003 6604.0 94.617264 5254.0 100.333557 5780.0 139.893356 5665.0 141.416077 5812.0 185.37886 6925.0 185.833786 6079.0 373.277802 7883.0 391.286224 16983290.0 392.288574 34711.0 409.296448 831666.0 614.446533 6787.0 783.580566 4884197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110378 PEPMASS=783.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110378 SCANS=7944 62.0765 3546.0 70.727303 3679.0 84.478577 3945.0 85.592377 3756.0 112.359161 3991.0 112.985321 4206.0 185.431366 4601.0 207.735352 25783.0 230.958908 4070.0 272.438232 4405.0 289.819427 3819.0 292.745148 3803.0 391.285919 6055455.0 392.28775 5796.0 409.296021 249769.0 454.053467 5330.0 597.019592 4547.0 783.579285 1992251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110379 PEPMASS=375.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110379 SCANS=7945 67.054787 19040.0 73.933388 9728.0 77.884827 9338.0 81.070679 91349.0 82.380013 11413.0 83.08606 12032.0 85.064957 17767.0 92.35511 12793.0 93.070328 21252.0 95.085991 53942.0 101.059486 9483.0 104.258339 8854.0 105.070259 18918.0 107.085953 47942.0 109.101852 79869.0 116.85083 10138.0 119.085693 19066.0 121.101433 63605.0 123.117409 17028.0 133.101196 44902.0 135.116913 106154.0 137.132935 8877.0 145.102066 16291.0 147.116776 107044.0 147.313889 9795.0 149.132034 76080.0 159.116791 12696.0 161.132797 95281.0 163.147934 20415.0 175.148285 68752.0 181.122665 13095.0 187.147675 14376.0 189.164062 62551.0 193.122498 53402.0 195.137924 19541.0 195.226349 11630.0 201.163589 60082.0 203.179169 38149.0 207.137177 37517.0 209.24852 21034.0 211.147919 16470.0 215.179779 69558.0 221.153275 19511.0 225.164154 13426.0 229.158813 21683.0 229.19574 39986.0 243.209381 14681.0 247.169449 45824.0 257.187469 12720.0 261.184814 50209.0 263.199677 10182.0 265.19516 10732.0 275.200256 49865.0 280.857971 9480.0 311.272583 177417.0 321.257324 138918.0 339.231842 11797.0 339.267792 605838.0 357.278381 1382008.0 375.289001 659315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110380 PEPMASS=375.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110380 SCANS=7946 53.821381 2200.0 67.054428 4757.0 72.774193 2540.0 80.530579 2157.0 81.070007 26540.0 83.085548 10610.0 93.069801 12678.0 95.085449 32452.0 99.044159 4174.0 100.255959 2702.0 101.059502 5610.0 105.069603 10994.0 107.085426 18531.0 109.100838 15415.0 115.319237 2358.0 118.664597 3441.0 119.085197 15476.0 121.101143 23921.0 121.277908 2576.0 131.085098 4104.0 133.101166 23309.0 135.11673 32147.0 147.117035 35389.0 149.095062 3109.0 149.132568 74349.0 159.11644 10579.0 161.132385 39601.0 163.111649 4736.0 163.147446 20090.0 165.126877 6052.0 171.117203 3036.0 175.111816 3934.0 175.148071 57555.0 177.126938 9769.0 177.163818 4421.0 181.122314 17978.0 187.147415 3291.0 189.126923 3667.0 189.162994 14672.0 193.121872 14969.0 195.137268 20367.0 201.163162 11761.0 203.178696 5475.0 207.137405 26166.0 209.152924 14018.0 215.178558 16036.0 217.195389 2977.0 221.153442 10665.0 229.193985 3510.0 235.168274 3792.0 243.208832 9233.0 247.168243 21094.0 261.184479 2476.0 275.200104 14894.0 321.256226 14365.0 339.268127 55197.0 357.278168 579121.0 375.289093 208246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110381 PEPMASS=785.593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110381 SCANS=7947 55.054588 6566.0 67.054573 7591.0 81.070053 65706.0 82.408096 3434.0 83.085922 38712.0 93.069763 19855.0 95.085533 63189.0 99.043968 17694.0 101.059288 15362.0 105.069656 19855.0 105.812523 3920.0 107.085342 32138.0 109.101151 41729.0 115.074852 4859.0 119.085182 22143.0 121.101089 50882.0 123.079697 3887.0 123.116432 5942.0 131.085861 6579.0 133.101257 38137.0 135.116653 93695.0 137.095566 4840.0 145.100418 4591.0 147.116928 63836.0 149.132324 70369.0 151.111954 5484.0 153.091248 4803.0 159.117218 20244.0 161.132294 94432.0 163.111206 7140.0 163.147842 43178.0 167.106491 4749.0 169.122482 6077.0 173.132599 8726.0 175.147964 84321.0 177.126999 16762.0 177.162994 6476.0 179.10585 7408.0 181.121643 47278.0 182.824295 4256.0 187.147614 23233.0 189.163406 48872.0 191.142761 4347.0 193.122208 16819.0 195.137421 56897.0 201.16391 59214.0 203.179321 20504.0 207.138428 28441.0 208.164902 15698.0 209.152634 7044.0 211.146896 4666.0 215.178833 67452.0 215.504532 3601.0 217.195465 12448.0 221.153534 33020.0 229.15744 6443.0 229.194611 32447.0 235.169449 16031.0 239.180084 5933.0 241.193893 4411.0 243.178619 4421.0 243.210373 44390.0 247.168961 51911.0 249.184448 8333.0 257.225922 21528.0 261.183136 28465.0 275.200317 54617.0 289.214996 8459.0 297.256836 6349.0 301.215057 14033.0 303.387177 7273.0 303.421936 5072.0 321.257019 33262.0 339.267395 119978.0 357.278107 2438964.0 375.288696 418081.0 393.299255 18636.0 395.686646 4005.0 411.196991 18138.0 429.205627 5929.0 609.595642 3994.0 749.570679 24330.0 767.569275 4848.0 785.596741 47440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110382 PEPMASS=303.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-iodophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1I INCHI=InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=CORFWQGVBFFZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110382 SCANS=7948 56.301201 2648.0 60.93111 2412.0 67.409897 2741.0 70.508881 2072.0 79.39782 2350.0 91.108757 2426.0 100.004173 4908.0 103.599091 2291.0 106.247368 2306.0 118.690102 2203.0 126.905151 1614157.0 235.926178 13884.0 245.429886 2403.0 259.955658 2792.0 303.947723 604097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110383 PEPMASS=305.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-iodophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1I INCHI=InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=CORFWQGVBFFZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110383 SCANS=7949 52.031181 18906.0 55.018341 6204.0 55.34742 2839.0 58.305889 2650.0 64.031174 3451.0 76.031532 4709.0 87.755753 2868.0 92.026176 3281.0 94.041496 274493.0 98.035912 4427.0 111.580193 2817.0 137.879852 3218.0 142.574677 2791.0 190.864761 3029.0 202.934509 23490.0 230.024261 5597.0 230.930115 6914308.0 231.84079 4512.0 259.95697 14117.0 287.951935 16187.0 305.961975 263247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110384 PEPMASS=327.944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-iodophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1I INCHI=InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=CORFWQGVBFFZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110384 SCANS=7950 51.80489 1961.0 67.825706 2278.0 68.291359 2148.0 70.025223 2703.0 74.047203 2257.0 110.072601 2236.0 182.838547 13011.0 200.649277 2360.0 327.943848 779634.0 374.938446 3045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110385 PEPMASS=608.902 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-iodophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1I INCHI=InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=CORFWQGVBFFZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110385 SCANS=7951 50.538429 3022.0 66.079597 2781.0 73.963043 2494.0 82.408623 2929.0 92.388168 3346.0 104.296921 3157.0 118.665031 3015.0 126.905029 242850.0 146.811356 2735.0 189.095993 3712.0 213.106293 3459.0 303.947845 384280.0 497.305359 3034.0 502.464996 3214.0 586.013794 3447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110386 PEPMASS=367.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=KTBPKSAJRKGYLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110386 SCANS=7952 53.437321 3614.0 57.01408 3159.0 81.481613 3538.0 83.029343 34834.0 89.038277 3405.0 103.577606 3156.0 108.751289 3294.0 109.044724 3885702.0 121.064438 4538.0 136.197571 3638.0 143.753922 3423.0 150.071579 20350.0 167.00238 7795.0 256.041321 4318.0 257.048553 533830.0 258.056488 441097.0 271.064972 22037.0 365.29306 5867.0 367.101532 7689436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110387 PEPMASS=389.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=KTBPKSAJRKGYLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110387 SCANS=7953 53.561241 2582.0 59.551689 2833.0 69.089912 2976.0 99.654503 2935.0 109.044937 19953.0 131.140656 3518.0 179.200958 2888.0 231.119446 2609.0 254.263275 2645.0 279.030853 89891.0 279.060608 3868.0 280.0383 145736.0 389.083374 3288727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110388 PEPMASS=365.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(3-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=KTBPKSAJRKGYLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110388 SCANS=7954 57.97501 12856.0 65.411247 2544.0 92.386253 4851.0 104.294434 2587.0 112.984756 3204.0 136.220184 2974.0 155.061478 32685.0 180.526672 2487.0 197.058563 13098.0 198.067902 3074.0 225.078079 377917.0 232.846313 2819.0 255.034424 26564.0 256.04245 1208906.0 266.984955 3167.0 268.630066 3029.0 278.985626 10200.0 322.082184 5056.0 344.978424 12572.0 364.979004 25224.0 365.08783 752062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110389 PEPMASS=391.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({4-[(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylsulfonyl)amino]phenyl}carbonylamino)a cetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 INCHI=InChI=1S/C17H16N2O7S/c20-16(21)10-18-17(22)11-1-3-12(4-2-11)19-27(23,24)13-5-6-14-15(9-13)26-8-7-25-14/h1-6,9,19H,7-8,10H2,(H,18,22)(H,20,21) INCHIAUX=DJVOMLNFYBVPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110389 SCANS=7955 54.984211 2967.0 55.24295 2741.0 58.234661 2594.0 59.937889 2475.0 61.809681 2427.0 71.168869 2296.0 73.75808 2347.0 74.024429 3880.0 78.44165 2900.0 79.957077 11866.0 95.013496 21865.0 100.003967 25372.0 109.029503 3079.0 110.005768 3391.0 123.009087 3326.0 126.33654 2498.0 128.208633 2919.0 133.873657 2941.0 135.04509 26953.0 138.218475 3024.0 147.056213 58776.0 148.064301 27335.0 150.032394 29044.0 155.21373 2307.0 158.866486 2443.0 170.061722 2624.0 174.955353 2860.0 192.053024 3406.0 196.298126 2548.0 198.056091 42920.0 199.006989 167296.0 199.08815 13056.0 211.08754 2815.0 227.082474 28998.0 237.066971 3875.0 253.062622 3128.0 255.077393 202156.0 262.016144 2867.0 290.04892 112552.0 317.060608 10697.0 319.039978 19051.0 329.060211 23165.0 333.054932 5823.0 347.070557 253193.0 391.060455 1401735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110390 PEPMASS=393.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-[(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylsulfonyl)amino]phenyl}carbonylamino)a cetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 INCHI=InChI=1S/C17H16N2O7S/c20-16(21)10-18-17(22)11-1-3-12(4-2-11)19-27(23,24)13-5-6-14-15(9-13)26-8-7-25-14/h1-6,9,19H,7-8,10H2,(H,18,22)(H,20,21) INCHIAUX=DJVOMLNFYBVPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110390 SCANS=7956 51.499969 2774.0 52.617088 3136.0 53.002399 3339.0 53.161469 2909.0 55.018108 4093.0 55.05444 3528.0 67.018066 16265.0 68.997414 55578.0 69.033768 41959.0 73.948868 4049.0 82.392693 3232.0 95.012978 28469.0 107.012558 14979.0 113.023216 33399.0 118.028717 5411.0 119.036613 21447.0 120.044342 31800.0 121.028473 16431.0 131.504852 3275.0 135.045471 22824.0 151.038651 243791.0 153.054398 117241.0 163.049881 376232.0 177.065796 21574.0 181.990143 212830.0 183.010727 62489.0 199.0056 1297453.0 316.582214 7324.0 318.042175 9179446.0 319.513855 4773.0 393.073486 105561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110391 PEPMASS=783.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({4-[(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylsulfonyl)amino]phenyl}carbonylamino)a cetic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 INCHI=InChI=1S/C17H16N2O7S/c20-16(21)10-18-17(22)11-1-3-12(4-2-11)19-27(23,24)13-5-6-14-15(9-13)26-8-7-25-14/h1-6,9,19H,7-8,10H2,(H,18,22)(H,20,21) INCHIAUX=DJVOMLNFYBVPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110391 SCANS=7957 70.153877 3892.0 73.958359 4704.0 79.957031 18228.0 95.013527 8803.0 98.066788 3886.0 100.004082 33777.0 104.287567 3826.0 135.045059 23082.0 142.332703 4329.0 147.05632 81938.0 148.064331 22179.0 150.032196 20967.0 157.431305 3978.0 198.055634 36673.0 199.006775 157041.0 227.082214 20521.0 241.620346 3912.0 255.047028 8940.0 255.077362 221495.0 290.049225 177940.0 317.061127 5726.0 319.038422 33828.0 329.059601 49012.0 333.053192 5398.0 345.05481 6969.0 347.070312 461845.0 347.609619 4498.0 382.992554 4289.0 391.060455 3218210.0 440.34198 4044.0 460.553131 3749.0 593.355103 4087.0 783.124512 6280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110392 PEPMASS=785.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-[(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylsulfonyl)amino]phenyl}carbonylamino)a cetic acid CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 INCHI=InChI=1S/C17H16N2O7S/c20-16(21)10-18-17(22)11-1-3-12(4-2-11)19-27(23,24)13-5-6-14-15(9-13)26-8-7-25-14/h1-6,9,19H,7-8,10H2,(H,18,22)(H,20,21) INCHIAUX=DJVOMLNFYBVPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110392 SCANS=7958 58.64019 3922.0 60.533009 4134.0 68.997108 5715.0 69.03331 4341.0 73.94738 3721.0 82.389961 4314.0 90.460403 3538.0 135.044754 8228.0 151.038834 31138.0 153.053879 15682.0 163.050171 44835.0 181.990128 47655.0 183.010529 18377.0 199.005661 294063.0 318.042206 4013550.0 393.074066 1638501.0 441.00708 4537.0 505.687927 4765.0 778.009216 5092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110393 PEPMASS=279.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydrotanshinone I CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1 INCHI=InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 INCHIAUX=HARGZZNYNSYSGJ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110393 SCANS=7959 136.211639 4087.0 149.023621 6767.0 165.070969 4923.0 169.064743 175599.0 178.078018 3649.0 179.085724 21410.0 181.101471 22462.0 189.071487 7083.0 190.077423 67595.0 192.093582 12697.0 195.080292 4832.0 195.11731 12130.0 202.077332 6425.0 203.086731 11743.0 205.101044 489084.0 207.116684 6444.0 208.090469 4433.0 209.096085 201513.0 215.085831 41430.0 215.215363 3454.0 217.101486 6477.0 218.072159 57212.0 219.081268 6776.0 223.075668 55313.0 223.111374 17076.0 233.095901 1391314.0 235.111954 7525.0 236.080887 5876.0 237.090836 180510.0 243.081161 3928.0 246.066849 41560.0 251.070343 87665.0 251.106369 124377.0 261.09079 2055801.0 262.098816 7844.0 264.076996 35398.0 277.898529 5627.0 279.101257 7135979.0 280.315155 4845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110394 PEPMASS=301.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydrotanshinone I CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1 INCHI=InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 INCHIAUX=HARGZZNYNSYSGJ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110394 SCANS=7960 56.98909 2428.0 60.8699 2434.0 62.442699 2557.0 65.508392 2585.0 65.853317 2699.0 92.385834 2693.0 119.769577 2469.0 136.22081 3186.0 209.831223 3812.0 242.362671 2985.0 286.046173 6022.0 301.08313 3157818.0 319.092957 24928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110395 PEPMASS=301.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-chloro-4-methyl-6-(phenylmethoxy)chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(Cl)c(OCc3ccccc3)cc12 INCHI=InChI=1S/C17H13ClO3/c1-11-7-17(19)21-15-9-14(18)16(8-13(11)15)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3 INCHIAUX=MXOUNIHPJCWDFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110395 SCANS=7961 62.078751 3416.0 65.039078 14286.0 70.231117 3098.0 73.944519 3269.0 91.054443 960598.0 92.372383 3846.0 105.033768 3770.0 112.783417 3306.0 115.054489 3542.0 120.231796 2973.0 128.506668 3207.0 129.069443 18792.0 136.203949 4575.0 143.048859 5726.0 144.057037 20295.0 151.03067 12960.0 175.03862 12605.0 176.047729 4005.0 178.077408 5458.0 179.025696 68691.0 181.004654 16251.0 182.012833 278922.0 188.106628 3115.0 191.085831 14440.0 192.091705 5180.0 193.100204 12073.0 195.020264 12366.0 205.004852 13509.0 208.999908 19450.0 209.096878 4713.0 210.007812 1517196.0 219.080292 24492.0 220.087906 32917.0 221.096344 5380.0 222.103714 20754.0 223.01564 18443.0 227.061935 15472.0 230.026443 17066.0 236.233429 3103.0 237.089478 6478.0 248.083237 3804.0 255.057114 88567.0 257.069794 3632.0 258.044769 3531.0 259.051056 4063.0 264.079041 4266.0 265.085785 30800.0 266.093689 34016.0 273.065918 6682.0 283.051483 15110.0 301.062286 6319001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110396 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110396 SCANS=7962 56.791939 2667.0 65.039078 3388.0 69.034203 26997.0 71.982674 2546.0 74.025093 2725.0 74.204849 2628.0 79.018646 10429.0 83.013474 3299.0 85.029167 11104.0 92.385857 4925.0 95.013672 22368.0 97.029533 11456.0 101.039848 3328.0 102.956947 37214.0 104.2967 2820.0 107.014053 18671.0 108.013763 4990.0 108.021759 97300.0 109.02961 57175.0 117.034691 33511.0 121.029709 21311.0 123.009033 20622.0 125.02478 42435.0 130.25351 2794.0 131.050598 28043.0 133.029221 4964.0 135.008865 61573.0 137.024368 25356.0 143.050293 3811.0 147.045349 47540.0 157.065979 6450.0 160.016632 2945.0 161.024597 391949.0 164.879669 2994.0 167.086349 10655.0 169.065292 11929.0 173.114929 3023.0 182.037521 5993.0 183.08139 21573.0 183.913666 11452.0 185.411652 2450.0 193.066116 33149.0 195.04512 12721.0 195.081512 34818.0 196.052979 10651.0 197.060684 26229.0 209.060806 5179.0 210.068817 47012.0 211.076675 381227.0 212.016129 3289.0 220.052811 4198.0 221.060974 118193.0 222.068817 3838.0 224.048111 53668.0 237.056061 199916.0 238.063492 31245.0 239.07164 3390575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110397 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110397 SCANS=7963 55.018391 20273.0 66.732277 3160.0 77.471642 3015.0 81.03392 5498.0 84.959923 324223.0 91.054482 24715.0 96.020523 7510.0 97.046783 3368.0 102.970093 35175.0 103.054176 186684.0 105.033493 23652.0 105.069862 7438.0 106.058594 3421.0 107.049316 25031.0 109.028374 13687.0 111.044273 28281.0 112.398712 3163.0 120.98056 6376.0 131.049179 2246184.0 134.9785 6829.0 135.043869 52920.0 136.186417 4114.0 137.023392 2562366.0 143.084579 4420.0 147.043625 21998.0 150.50238 48222.0 153.069977 6380.0 155.033646 20433.0 158.013809 18822.0 158.072556 229092.0 159.507904 49887.0 162.010559 5194.0 162.973526 427309.0 163.038834 224580.0 165.069611 3495.0 167.019485 18414.0 167.085342 117315.0 171.080246 24299.0 177.069702 5247.0 178.077866 5720.0 179.036743 6236.0 179.085373 13159.0 180.9841 1015336.0 181.064407 12524.0 182.988312 5043.0 185.095978 59739.0 188.041046 13652.0 195.080399 457200.0 197.044998 17292.0 197.062378 9456.0 198.994553 94164.0 199.075302 119514.0 200.031616 28512.0 201.525711 19306.0 204.000198 88991.0 209.037186 69063.0 210.051727 5939.0 210.531738 29109.0 213.090881 269683.0 218.042725 596592.0 218.544601 73646.0 219.53624 16656.0 220.544281 13470.0 222.011093 4651.0 223.075165 763315.0 226.063171 37450.0 226.568542 4075.0 227.047806 115607.0 227.071472 5010.0 227.548706 17105.0 229.55101 80212.0 230.051788 7581.0 241.085678 5920961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110398 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110398 SCANS=7964 52.807289 2274.0 59.116402 2723.0 60.48019 2284.0 65.039062 2582.0 66.405617 2247.0 66.757591 3482.0 69.034172 14851.0 73.970093 3074.0 77.097252 2635.0 79.0186 4843.0 85.029472 4853.0 88.663406 2655.0 93.034157 3707.0 95.01368 12020.0 97.029327 13573.0 102.956734 34945.0 105.847519 2778.0 107.013672 29673.0 108.021637 80646.0 109.029411 47889.0 112.985764 2647.0 117.034439 17708.0 118.681808 3592.0 121.029282 15149.0 123.008293 17316.0 125.02404 25622.0 130.99234 5069.0 131.049911 26442.0 135.008591 58051.0 136.242325 3956.0 137.023911 17646.0 143.050247 4923.0 147.044891 37462.0 148.384918 3368.0 157.065048 4758.0 161.024353 313872.0 167.086655 4432.0 169.065155 4464.0 180.898743 2968.0 182.036896 3892.0 183.080887 12439.0 193.065628 26235.0 195.045654 6284.0 195.08165 38550.0 196.052948 4689.0 197.060532 19036.0 209.850845 4530.0 210.068512 33252.0 211.076248 295991.0 220.053909 3894.0 221.060669 97928.0 224.047409 35840.0 237.055511 148682.0 238.062668 26749.0 239.071289 3402099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110399 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110399 SCANS=7965 55.018459 6176.0 62.485989 2409.0 63.118179 2362.0 67.272911 2557.0 73.965141 2563.0 81.033684 4769.0 91.05452 5134.0 96.02047 3491.0 103.054222 107205.0 105.033768 9414.0 105.06945 3111.0 107.049187 13211.0 109.028526 4759.0 111.044121 6317.0 119.048462 3062.0 131.049179 786411.0 132.408951 3059.0 133.166916 2673.0 135.043625 18775.0 137.023361 856748.0 147.043472 4314.0 153.070419 2726.0 155.033173 3171.0 158.072693 71794.0 163.038895 72200.0 167.085098 41480.0 171.080475 11697.0 176.959274 5220.0 182.072632 3059.0 185.096375 14612.0 195.080521 126435.0 197.059174 3629.0 199.075439 33301.0 213.090942 64935.0 223.075256 214059.0 226.06218 14141.0 241.085724 1861420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110400 PEPMASS=240.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110400 SCANS=7966 55.928661 2777.0 56.965321 51334.0 61.746368 2855.0 69.139236 2533.0 70.980881 11994.0 71.330643 2658.0 72.680809 3974.0 74.415009 3440.0 79.021606 5805.0 92.361137 4074.0 123.012093 2697.0 136.18306 3417.0 153.017685 3062.0 154.026062 58092.0 155.58783 3123.0 163.039322 15455.0 165.054657 150027.0 179.036072 12217.0 184.029144 19054.0 186.528702 5014.0 187.032654 4563.0 188.04129 48470.0 191.539276 84716.0 191.557648 3528.0 193.033081 42085.0 193.536621 5037.0 194.040848 5791.0 194.526184 5744.0 195.534286 20105.0 196.037949 14161.0 196.590347 3942.0 197.046539 97590.0 197.54805 3995.0 199.050827 101480.0 199.552795 12932.0 200.544739 112436.0 201.047119 7248.0 202.038544 432787.0 202.539841 45183.0 203.046417 23304.0 205.988602 21215.0 208.056549 214024.0 208.558411 21923.0 209.550308 1117774.0 210.05162 94775.0 210.553452 3192.0 211.043823 684612.0 211.545715 57323.0 212.052017 16597.0 212.077606 5994.0 213.546494 37382.0 214.04805 3416.0 217.062027 1427984.0 217.539368 4326.0 217.563644 125127.0 218.555527 890970.0 219.05722 79032.0 219.564545 120081.0 220.048355 17129.0 220.068726 6226.0 221.058212 124133.0 221.560226 14709.0 222.063675 5857.0 222.55191 36641.0 223.075195 4029.0 223.999115 39161.0 226.067261 2028358.0 226.568909 186971.0 226.594727 5841.0 227.069412 6614.0 228.569748 259887.0 229.071609 27214.0 230.063354 59061.0 230.569351 13293.0 232.566513 5968.0 235.072342 77353.0 235.575943 4161.0 237.575272 155650.0 238.082443 27077.0 239.022873 19010.0 239.069519 34243.0 240.076004 56297.0 240.231857 17779.0 240.265427 3279.0 242.009415 11572.0 247.090637 16631.0 249.082886 4694.0 253.001022 13235.0 281.943146 2799.0 283.095398 27016.0 312.099335 4655.0 315.055359 3441.0 327.123474 4486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110401 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110401 SCANS=7967 53.327862 2065.0 58.316559 1981.0 66.763206 2367.0 70.77668 1912.0 73.474663 2036.0 73.97625 2143.0 91.90744 2130.0 135.009109 3031.0 148.956924 8111.0 161.024338 8906.0 211.075806 9534.0 216.942734 2361.0 216.965515 3911.0 237.054672 4813.0 239.071426 331953.0 244.984161 10604.0 264.990356 11482.0 284.980438 12721.0 285.206207 10311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110402 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110402 SCANS=7968 66.744797 2915.0 66.821312 2339.0 67.798531 2350.0 77.411423 2341.0 80.998283 2040.0 82.399353 2092.0 82.959213 2136.0 90.834473 2142.0 118.659363 2527.0 139.955658 2282.0 148.957062 11151.0 157.974609 2727.0 211.22464 3123.0 216.92215 3145.0 239.071304 102229.0 285.207306 24432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110403 PEPMASS=743.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110403 SCANS=7969 53.03912 13843.0 60.430389 5885.0 61.028809 61588.0 65.617767 5832.0 68.300972 5665.0 71.72683 5625.0 81.033722 463849.0 85.028908 7511.0 87.277771 7695.0 97.028427 464041.0 99.044151 16026.0 104.576439 6032.0 109.028412 6694920.0 109.656487 7336.0 118.658127 8115.0 119.701607 7876.0 121.049911 8388.0 127.038933 1994320.0 139.026764 15785.0 139.03894 427431.0 141.05394 6816.0 169.049454 2964801.0 187.058868 12296.0 211.059982 422268.0 229.069824 14247.0 271.080627 660719.0 286.045959 85646.0 287.054504 5732910.0 328.06308 13347.0 329.065002 14064283.0 330.621735 9774.0 331.101654 1029029.0 369.226837 9794.0 370.066925 10561.0 371.075409 19446392.0 372.94162 7783.0 413.085785 6818142.0 431.050751 14400.0 473.062805 13047.0 659.14624 10931.0 701.169983 5157569.0 743.180176 1735351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110404 PEPMASS=743.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110404 SCANS=7970 53.039108 11161.0 61.028721 32004.0 81.033707 226271.0 97.028313 176917.0 99.043839 6769.0 109.028358 3350673.0 110.15641 5022.0 121.049553 5438.0 127.038849 897516.0 129.54187 5991.0 139.038971 207773.0 154.67128 5393.0 169.049362 1571748.0 211.059998 199398.0 229.070175 8123.0 271.080566 303786.0 286.046814 42052.0 287.054474 2825907.0 328.056946 6172.0 329.065002 7128811.0 331.055359 11345.0 331.101624 500513.0 371.075439 9779286.0 413.085876 3412931.0 413.214905 26535.0 701.169983 2845143.0 743.180481 922232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110405 PEPMASS=765.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110405 SCANS=7971 60.539581 5761.0 63.073898 4835.0 76.342583 4788.0 81.03373 64855.0 92.377693 8838.0 97.028427 42581.0 98.953453 5589.0 99.043137 6339.0 109.028389 424452.0 125.020363 8724.0 127.038979 139238.0 131.010056 5397.0 136.216675 4785.0 139.038086 25116.0 149.020157 8073.0 169.034393 7625.0 169.049561 174628.0 191.03096 82985.0 211.060104 47788.0 233.041489 72847.0 251.0522 395753.0 271.140686 5639.0 293.062531 266303.0 309.035797 5406.0 311.053345 9886.0 329.066193 40354.0 351.047333 111240.0 353.083771 838517.0 357.058136 7796.0 371.077118 7230.0 375.040283 6685.0 377.066467 9713.0 391.080048 20179.0 392.049469 35200.0 393.057037 484785.0 395.075531 25968.0 419.077271 36053.0 435.06781 8683036.0 437.08493 32159.0 437.421356 6706.0 453.076721 7396.0 476.093719 30562.0 603.105835 9545.0 663.132812 102083.0 681.124634 6125.0 705.141968 218309.0 722.146545 30849.0 723.151917 845438.0 759.714844 14831.0 765.163147 15416756.0 770.655334 11296.0 770.799438 6300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110406 PEPMASS=765.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110406 SCANS=7972 66.734993 4976.0 81.033157 32050.0 81.037888 5044.0 97.028267 11398.0 109.028297 253848.0 111.351257 4819.0 125.020073 5868.0 127.038673 81912.0 139.03801 11992.0 149.020111 5141.0 151.11084 4489.0 169.049271 110647.0 191.031357 55938.0 211.058807 29139.0 233.041824 39592.0 251.052261 264533.0 293.062317 189629.0 301.859009 5450.0 329.065826 9865.0 351.046967 80387.0 353.083832 566406.0 357.055786 6114.0 371.076111 11342.0 377.064545 7164.0 392.052948 22457.0 393.057037 327838.0 395.072968 8211.0 419.076874 21706.0 435.067902 5881403.0 437.084137 18276.0 476.091919 40323.0 603.10083 6934.0 663.138794 54036.0 666.033875 5594.0 705.141174 164515.0 722.149231 32894.0 723.152161 705987.0 765.163025 12301290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110407 PEPMASS=787.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110407 SCANS=7973 66.279251 2972.0 67.708038 3364.0 77.79731 3204.0 78.504723 3674.0 95.02507 3717.0 118.679573 3927.0 124.482857 3460.0 134.789978 3593.0 154.318878 3914.0 174.956223 4188.0 200.687561 3799.0 224.832458 3553.0 243.044083 4334.0 284.032745 167932.0 285.040833 89088.0 328.253967 3658.0 369.062958 7111.0 513.104797 17036.0 521.757874 4193.0 531.110901 4187.0 556.804443 3555.0 573.122314 26582.0 615.135681 459065.0 657.147156 965267.0 699.156982 312752.0 777.625244 3994.0 785.997131 4596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110408 PEPMASS=787.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110408 SCANS=7974 57.085312 3169.0 73.950478 4239.0 92.372253 5534.0 104.28183 4004.0 135.697693 3687.0 157.948563 3433.0 157.962753 3446.0 174.247116 3778.0 174.956161 14233.0 284.032715 94654.0 285.040314 56026.0 344.598083 3504.0 359.053284 4332.0 513.103882 14557.0 514.89093 4090.0 573.122437 14339.0 615.135559 236530.0 657.147644 563939.0 658.150635 4752.0 699.15802 199549.0 702.520874 4197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110409 PEPMASS=777.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110409 SCANS=7975 66.753838 3329.0 70.875961 3151.0 220.671265 4384.0 264.828888 3319.0 285.039734 5291.0 495.370544 3305.0 615.130066 15102.0 657.146973 42920.0 699.161865 24784.0 777.14624 25473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110410 PEPMASS=777.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110410 SCANS=7976 55.329201 3024.0 73.9431 3724.0 82.387947 3416.0 89.971268 2726.0 92.366867 2870.0 104.274567 3557.0 112.856934 3121.0 118.642448 3209.0 157.947037 4267.0 227.773865 3937.0 500.610046 3270.0 657.146179 15847.0 699.152161 3524.0 777.451294 4644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110411 PEPMASS=403.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-{[(4-methoxyphenyl)amino]thioxomethyl}-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=S)N=C(O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H22N2O5S/c1-24-15-8-6-14(7-9-15)21-20(28)22-18(23)10-5-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H2,21,22,23,28)/b10-5+ INCHIAUX=VUGRMQHRMVCMQQ-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110411 SCANS=7977 73.950661 4173.0 77.563362 5234.0 93.360046 3952.0 99.465401 3655.0 104.749107 4767.0 124.075417 28047.0 136.212234 3623.0 147.044113 7892.0 160.05188 5747.0 161.058914 6529.0 162.067139 69090.0 163.074402 6661.0 165.091095 4590.0 166.03215 25227.0 175.037918 9138.0 176.045746 6325.0 177.05368 9818.0 178.062134 50290.0 183.058472 542025.0 189.054977 54242.0 190.062195 507222.0 190.082336 6484.0 191.033813 85782.0 191.069977 52774.0 192.041 5359.0 193.085663 436945.0 196.09552 5744.0 206.057144 178239.0 220.23259 8665.0 221.080551 8046697.0 221.933868 7417.0 222.084061 6272.0 223.085205 5450.0 238.105469 42441.0 401.066681 18186.0 402.145782 23133.0 403.151642 14387047.0 405.252136 23899.0 421.162445 7505.0 444.178558 118398.0 444.243561 5030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110412 PEPMASS=401.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-{[(4-methoxyphenyl)amino]thioxomethyl}-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=S)N=C(O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H22N2O5S/c1-24-15-8-6-14(7-9-15)21-20(28)22-18(23)10-5-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H2,21,22,23,28)/b10-5+ INCHIAUX=VUGRMQHRMVCMQQ-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110412 SCANS=7978 52.861 2293.0 57.975231 40171.0 65.896263 2464.0 76.099068 2426.0 82.41082 2526.0 101.384659 2273.0 104.302979 3554.0 132.032776 14592.0 139.893127 2901.0 147.056503 34577.0 155.941498 2652.0 172.976913 2696.0 180.989975 3688.0 208.351486 13488.0 220.062103 3854.0 236.092987 969835.0 244.98468 3521.0 249.67981 2678.0 253.054352 5691.0 266.986176 5011.0 280.083466 4784.0 294.981171 5200.0 303.222046 3365.0 303.254333 2626.0 316.9823 9714.0 327.113068 4797.0 332.980194 3751.0 340.982452 2763.0 342.135193 29957.0 360.977112 10965.0 380.979797 31794.0 382.443207 2550.0 400.986237 86677.0 401.116455 42587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110413 PEPMASS=537.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(3,4,5-trimet hoxyphenyl)methyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O6/c1-17-22(15-27(33)31-16-18-12-25(36-3)28(38-5)26(13-18)37-4)23-14-21(35-2)10-11-24(23)32(17)29(34)19-6-8-20(30)9-7-19/h6-14H,15-16H2,1-5H3,(H,31,33) INCHIAUX=FWNJKZRBZKBXPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110413 SCANS=7979 66.755753 3693.0 68.833809 2592.0 74.873253 2941.0 76.704071 3493.0 83.489059 2842.0 84.548981 2999.0 92.394897 3692.0 137.059509 7424.0 138.029388 3757.0 138.067703 6289.0 138.994446 248259.0 148.051712 57142.0 166.062378 18236.0 166.086502 4818.0 174.091537 21283.0 181.08577 3541986.0 289.026581 3742.0 312.077393 39573.0 318.088013 22326.0 319.07312 43800.0 340.073151 5755.0 369.09848 58747.0 395.295288 3048.0 492.154297 13336.0 505.156219 3920.0 519.164307 14339.0 537.177612 383493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110414 PEPMASS=559.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(3,4,5-trimet hoxyphenyl)methyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O6/c1-17-22(15-27(33)31-16-18-12-25(36-3)28(38-5)26(13-18)37-4)23-14-21(35-2)10-11-24(23)32(17)29(34)19-6-8-20(30)9-7-19/h6-14H,15-16H2,1-5H3,(H,31,33) INCHIAUX=FWNJKZRBZKBXPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110414 SCANS=7980 56.634071 3625.0 64.241676 3694.0 69.019402 4008.0 88.475647 3831.0 118.680794 3480.0 118.754883 3644.0 136.24028 3872.0 137.59938 3699.0 287.826416 4113.0 414.101318 3768.0 502.503387 4044.0 510.402069 4036.0 525.118774 4104.0 544.136475 20810.0 555.757202 8824.0 559.160034 8913805.0 562.593018 11813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110415 PEPMASS=581.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(3,4,5-trimet hoxyphenyl)methyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O6/c1-17-22(15-27(33)31-16-18-12-25(36-3)28(38-5)26(13-18)37-4)23-14-21(35-2)10-11-24(23)32(17)29(34)19-6-8-20(30)9-7-19/h6-14H,15-16H2,1-5H3,(H,31,33) INCHIAUX=FWNJKZRBZKBXPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110415 SCANS=7981 50.02512 2449.0 61.928452 2394.0 71.022568 2396.0 82.427483 2880.0 101.427307 3011.0 104.953903 11867.0 111.000137 3499.0 112.985878 3463.0 118.692291 2986.0 136.255508 4220.0 154.990494 114739.0 158.02713 3641.0 158.061691 3841.0 211.512848 5343.0 235.243652 2977.0 240.928543 4204.0 282.033661 3214.0 297.05484 22474.0 308.917297 12431.0 312.079681 16973.0 382.154053 9957.0 397.176849 185443.0 478.491638 2911.0 535.164734 120226.0 581.168823 85518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110416 PEPMASS=571.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(3,4,5-trimet hoxyphenyl)methyl]acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O6/c1-17-22(15-27(33)31-16-18-12-25(36-3)28(38-5)26(13-18)37-4)23-14-21(35-2)10-11-24(23)32(17)29(34)19-6-8-20(30)9-7-19/h6-14H,15-16H2,1-5H3,(H,31,33) INCHIAUX=FWNJKZRBZKBXPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110416 SCANS=7982 54.334579 2425.0 66.764999 2862.0 80.057381 2487.0 82.423149 2396.0 82.501907 2507.0 93.464996 2934.0 112.985359 13917.0 147.401367 2348.0 156.987076 3543.0 571.140686 153662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110417 PEPMASS=536.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-8-ylt hio)}-N-[4-(trifluoromethoxy)phenyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2F)n(C)c1=O INCHI=InChI=1S/C23H19F4N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33) INCHIAUX=VDZRDUZGHBQIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110417 SCANS=7983 54.42453 3486.0 55.029518 3914.0 57.975159 6895.0 73.971893 3894.0 83.024872 4399.0 84.342934 3084.0 84.984718 3994.0 84.990479 112579.0 92.398758 4008.0 104.310959 4183.0 137.022964 4201.0 158.007675 13639.0 162.00177 36122.0 164.033157 7994.0 179.057846 36817.0 185.017197 25253.0 192.994125 22637.0 194.044495 58983.0 197.048035 7317.0 203.02829 86584.0 209.015457 4699.0 210.021545 144515.0 211.030197 21343.0 214.045212 4181.0 215.020111 36277.0 219.051422 3980.0 220.005493 17933.0 220.047379 38104.0 223.029404 64806.0 224.014038 7061.0 224.037247 141145.0 229.008423 4618.0 242.039246 237008.0 247.999832 280582.0 252.064987 6617.0 267.088531 92924.0 276.059692 4724.0 280.084045 41101.0 282.099457 53545.0 283.084167 7786.0 284.037079 58117.0 284.075928 5816.0 287.094849 16737.0 298.054199 19063.0 299.06073 1840875.0 303.089874 178998.0 311.061279 28630.0 313.076599 200582.0 319.066986 1934199.0 328.069824 86260.0 333.082764 140420.0 339.055237 15359.0 346.080566 22323.0 352.067169 41019.0 353.073975 189039.0 354.08252 79402.0 357.097198 8228.0 359.061127 59697.0 372.059814 6079.0 385.091614 154947.0 442.113251 195764.0 462.119629 1037761.0 536.102417 1863543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110418 PEPMASS=538.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-8-ylt hio)}-N-[4-(trifluoromethoxy)phenyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2F)n(C)c1=O INCHI=InChI=1S/C23H19F4N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33) INCHIAUX=VDZRDUZGHBQIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110418 SCANS=7984 55.25898 3203.0 57.013988 4030.0 69.647552 3200.0 73.36158 3441.0 75.975853 3287.0 77.782227 3230.0 83.02919 47807.0 86.470734 3144.0 107.188339 3253.0 109.044746 3790635.0 118.660408 4147.0 123.023811 34637.0 136.055557 28331.0 136.219345 4200.0 150.071457 21497.0 160.05658 3661.0 177.039474 4275.0 177.082367 15550.0 203.063812 3390.0 205.076492 7664.0 211.027954 43843.0 225.043686 30323.0 236.064529 3500.0 245.071945 28128.0 248.064697 5672.0 253.038483 198295.0 262.098389 7990.0 265.037292 6910.0 276.059601 8548.0 289.109253 22459.0 299.059387 7474.0 304.054443 24942.0 319.065491 130216.0 333.080017 15240.0 361.075653 1170962.0 396.093414 4530.0 467.091125 3972.0 481.092804 6705.0 508.220032 3317.0 520.10614 21870.0 538.115784 3451955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110419 PEPMASS=582.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-8-ylt hio)}-N-[4-(trifluoromethoxy)phenyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2F)n(C)c1=O INCHI=InChI=1S/C23H19F4N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33) INCHIAUX=VDZRDUZGHBQIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110419 SCANS=7985 56.5415 2602.0 63.679352 2409.0 67.240059 2727.0 73.973381 2354.0 109.001671 3194.0 179.752991 2695.0 207.794434 10780.0 247.99913 3962.0 277.950653 2687.0 299.060394 44185.0 319.066345 51654.0 353.073975 5036.0 462.120728 32263.0 536.101379 103449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110420 PEPMASS=560.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-8-ylt hio)}-N-[4-(trifluoromethoxy)phenyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2F)n(C)c1=O INCHI=InChI=1S/C23H19F4N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33) INCHIAUX=VDZRDUZGHBQIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110420 SCANS=7986 78.635696 2718.0 109.045067 10348.0 137.411087 3041.0 145.403305 3069.0 215.053833 18624.0 248.034531 14127.0 275.019958 5124.0 289.942505 2614.0 291.672943 2895.0 310.084106 27392.0 311.091858 19299.0 354.224457 3130.0 451.05188 53321.0 479.134247 3840.0 501.116913 23807.0 541.71521 2897.0 560.098083 661049.0 568.9104 3170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110421 PEPMASS=360.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-7-5-4-6-10(11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LSLKLYOKHPEPMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110421 SCANS=7987 50.194019 3374.0 57.803398 2719.0 63.71347 2899.0 94.065231 3144.0 122.059914 63120.0 130.041748 3432.0 132.04425 65075.0 133.051834 5818.0 137.045502 3984.0 137.083038 13750.0 149.046021 5588.0 150.054642 29638.0 150.091034 17276.0 151.061722 27323.0 161.08371 3756.0 163.060883 13579.0 176.070129 6825.0 181.017578 345267.0 195.033295 1660487.0 208.004654 4940.0 208.846024 14702.0 213.043442 16049.0 223.028091 9089918.0 236.059143 5495.0 238.434418 3623.0 266.923492 3440.0 300.097504 3308.0 314.069977 22396.0 342.101959 22459.0 345.967438 3803.0 360.11203 462462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110422 PEPMASS=358.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-7-5-4-6-10(11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LSLKLYOKHPEPMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110422 SCANS=7988 66.399979 2399.0 66.970451 2206.0 79.029678 4507.0 86.824059 2629.0 88.034714 2270.0 92.379066 3095.0 104.286942 3125.0 118.655739 2951.0 149.04686 378589.0 152.028732 4316.0 157.717041 2915.0 157.975372 2971.0 165.042023 3356.0 179.003754 18468.0 180.011139 460333.0 181.019043 112461.0 193.018097 17251.0 195.034653 53075.0 208.043808 41649.0 209.050217 108054.0 221.01358 53417.0 255.075592 14992.0 256.084961 2764.0 284.115387 225964.0 358.098053 492690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110423 PEPMASS=382.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-7-5-4-6-10(11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LSLKLYOKHPEPMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110423 SCANS=7989 54.494598 3535.0 72.54007 3373.0 83.720627 3624.0 92.366524 4345.0 94.953033 3676.0 172.034851 4186.0 173.043365 79445.0 176.633743 4185.0 186.051529 77669.0 188.030075 39870.0 202.999878 8517.0 204.00737 439662.0 205.015778 5377.0 213.038025 25064.0 214.032562 5903.0 216.007645 24607.0 217.015274 115372.0 218.022888 1039713.0 232.040268 86757.0 244.001633 19135.0 245.009857 376826.0 250.013428 15375.0 276.084106 31261.0 277.065491 5777.0 309.030365 4691.0 309.064453 26372.0 336.052094 51736.0 353.054749 144563.0 354.061829 109924.0 380.170288 31130.0 382.093597 19583200.0 384.030792 31548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110424 PEPMASS=717.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-7-5-4-6-10(11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LSLKLYOKHPEPMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110424 SCANS=7990 82.725777 2675.0 84.416977 3279.0 92.386574 5023.0 136.219772 3523.0 149.047134 32800.0 180.011368 41596.0 181.019196 5994.0 209.051208 6116.0 215.4991 3334.0 278.55365 2985.0 284.11554 16313.0 358.09787 155799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110425 PEPMASS=517.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-benzyl-2-{[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]methylthio}-3-hy droquinazolin-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O5S/c1-33-21-13-18(14-22(34-2)24(21)35-3)25-30-29-23(36-25)16-37-27-28-20-12-8-7-11-19(20)26(32)31(27)15-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3 INCHIAUX=FVPFSLOUODJMBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110425 SCANS=7991 52.002251 2776.0 53.28915 2874.0 53.816509 3359.0 59.264111 3135.0 59.75235 4002.0 65.039017 6618.0 73.941002 5092.0 91.054352 580972.0 104.267601 3512.0 112.189453 3510.0 123.247589 3015.0 133.064789 13272.0 139.07547 4657.0 150.068237 4527.0 155.539154 3930.0 162.067368 24597.0 163.038452 7882.0 165.05397 4221.0 165.090118 4861.0 178.061874 13930.0 187.049118 4688.0 191.027145 3963.0 193.085953 138457.0 195.065048 2132603.0 200.045471 31532.0 219.020355 3768.0 249.08667 2000540.0 268.100861 3857.0 269.117462 12907.0 280.106079 3704.0 281.074188 6815.0 285.110382 5234.0 299.117432 4343.0 327.133392 122083.0 339.134796 24652.0 393.117279 14472.0 394.12674 33386.0 418.032135 3774.0 502.130341 3529.0 517.153564 2074655.0 529.826599 3347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110426 PEPMASS=539.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-benzyl-2-{[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]methylthio}-3-hy droquinazolin-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O5S/c1-33-21-13-18(14-22(34-2)24(21)35-3)25-30-29-23(36-25)16-37-27-28-20-12-8-7-11-19(20)26(32)31(27)15-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3 INCHIAUX=FVPFSLOUODJMBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110426 SCANS=7992 57.479561 3082.0 66.734291 3901.0 78.68605 2827.0 96.251091 3243.0 122.547974 2654.0 126.851639 3088.0 142.816986 3096.0 167.021439 3871.0 195.06395 5013.0 215.443802 2965.0 219.334518 3484.0 259.083771 224979.0 300.111176 4489.0 303.041016 16049.0 350.187622 3777.0 395.104614 6402.0 539.13562 2961026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110427 PEPMASS=515.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-benzyl-2-{[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]methylthio}-3-hy droquinazolin-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O5S/c1-33-21-13-18(14-22(34-2)24(21)35-3)25-30-29-23(36-25)16-37-27-28-20-12-8-7-11-19(20)26(32)31(27)15-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3 INCHIAUX=FVPFSLOUODJMBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110427 SCANS=7993 54.168571 2439.0 54.770512 2559.0 57.975349 5366.0 84.539032 2413.0 105.286713 2946.0 118.646004 2653.0 146.960968 5008.0 163.027893 3187.0 174.956131 89628.0 176.036392 3122.0 208.162247 15585.0 217.565201 2941.0 234.175064 2568.0 242.943619 61330.0 273.057617 2707.0 305.063507 18479.0 306.070068 13418.0 310.929749 28425.0 378.918091 35106.0 390.977386 3290.0 392.04187 2600.0 394.724457 2717.0 409.061462 3305.0 446.901886 4547.0 457.098175 4560.0 485.092468 21138.0 494.980286 3257.0 499.113068 3840.0 500.120239 3110.0 514.989197 22765.0 515.139648 288025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110428 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 INCHIAUX=ZXXFEBMBNPRRSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110428 SCANS=7994 51.59634 15581.0 53.952351 15191.0 54.916451 16141.0 55.165371 19177.0 64.439812 14907.0 65.886093 15255.0 68.793663 14670.0 73.879936 17123.0 79.398323 16036.0 83.971001 34453.0 92.386543 19812.0 104.298843 16504.0 122.077621 16751.0 225.055862 571150.0 237.056 30276.0 240.042603 660964.0 240.064514 25457.0 241.050354 96822.0 252.046753 19461.0 253.051422 124636.0 254.05835 73945.0 255.067612 119039.0 265.020386 31116.0 265.050507 602748.0 267.064026 37228.0 268.038849 129088.0 269.045715 40659716.0 270.046631 19895.0 280.037109 27415.0 281.044952 27265.0 282.053528 364485.0 283.061707 187363.0 293.045746 796315.0 311.056122 1138880.0 323.055481 16292.0 335.054626 21241.0 413.086548 150579.0 429.834137 20456.0 431.09845 67538328.0 432.098297 28295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110429 PEPMASS=455.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 INCHIAUX=ZXXFEBMBNPRRSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110429 SCANS=7995 56.690559 3092.0 57.03381 3654.0 60.627708 3249.0 61.028721 12768.0 67.477158 2996.0 69.03389 33559.0 80.779518 3482.0 81.033997 7021.0 82.392082 3318.0 85.02858 56114.0 87.044083 7422.0 97.028358 17406.0 109.028526 6514.0 121.296837 3296.0 127.039078 7852.0 154.121414 3352.0 166.092255 3441.0 185.041931 627228.0 192.980743 3609.0 210.67041 5841.0 291.730408 3081.0 293.041565 623315.0 327.149414 3261.0 329.052368 4616.0 349.323792 3118.0 455.094452 6453249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110430 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 INCHIAUX=ZXXFEBMBNPRRSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110430 SCANS=7996 118.658043 4756.0 136.216446 4880.0 157.98233 4219.0 181.314331 4172.0 202.991867 4757.0 207.568451 8222.0 207.592377 16991.0 225.056229 4776.0 240.043671 15734.0 265.051483 8588.0 269.045654 1074494.0 282.053253 5736.0 293.046021 19310.0 302.999603 3815.0 311.055176 33799.0 370.744781 4513.0 404.164764 4156.0 431.098236 2842491.0 432.10199 15580.0 666.53595 4506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110431 PEPMASS=392.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C19H11BrN2O3/c20-13-7-3-1-5-10(13)15-12(9-21)18(22)25-17-11-6-2-4-8-14(11)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=BLFPNXIXUPFMIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110431 SCANS=7997 64.976624 3883.0 65.014107 2526045.0 80.916649 121515.0 82.405899 2690.0 100.126648 3182.0 144.143463 2821.0 212.949768 2616.0 218.121704 2745.0 235.61235 3445.0 392.985443 189875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110432 PEPMASS=395.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C19H11BrN2O3/c20-13-7-3-1-5-10(13)15-12(9-21)18(22)25-17-11-6-2-4-8-14(11)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=BLFPNXIXUPFMIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110432 SCANS=7998 82.412811 2726.0 121.028267 60711.0 140.049332 4639.0 183.836868 2832.0 195.055298 3524.0 211.050781 4130.0 239.044708 4644671.0 249.053711 86295.0 250.062607 32630.0 267.022949 3489.0 272.069885 12091.0 313.059692 28379.0 316.084839 5465.0 318.970215 3464.0 354.088257 5121.0 395.001953 230105.0 417.084991 3258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110433 PEPMASS=416.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C19H11BrN2O3/c20-13-7-3-1-5-10(13)15-12(9-21)18(22)25-17-11-6-2-4-8-14(11)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=BLFPNXIXUPFMIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110433 SCANS=7999 78.910149 3208.0 79.652451 2298.0 90.56427 2749.0 118.31366 2456.0 118.675133 2560.0 120.611687 2411.0 129.839371 2777.0 147.685806 2310.0 165.947479 2556.0 218.041763 10204.0 249.053284 3152.0 383.076996 17260.0 416.983521 1345606.0 425.480743 3386.0 434.992798 11955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110434 PEPMASS=428.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C19H11BrN2O3/c20-13-7-3-1-5-10(13)15-12(9-21)18(22)25-17-11-6-2-4-8-14(11)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=BLFPNXIXUPFMIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110434 SCANS=8000 65.014221 180209.0 65.153419 2399.0 65.237061 2869.0 92.121658 2480.0 96.473579 2280.0 101.205177 2229.0 104.308083 2454.0 112.985909 10392.0 141.210922 2257.0 169.175476 2826.0 181.596695 2571.0 215.607712 2583.0 392.988922 46266.0 401.980072 2693.0 428.976562 19599.0 467.749115 2728.0 876.862793 2668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110435 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(OC2OC(CO)C(O)C(O)C2O)c1O INCHI=InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3 INCHIAUX=CRSFLLTWRCYNNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110435 SCANS=8001 68.9412 2824.0 163.003433 6662.0 190.027405 3656.0 190.978806 6520.0 190.998566 234922.0 192.00647 658382.0 193.014343 7076.0 205.013931 13713.0 205.998917 5399.0 206.022064 375524.0 207.029877 1866867.0 232.915024 3727.0 267.004578 3088.0 354.058502 48841.0 369.082764 3105045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110436 PEPMASS=393.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(OC2OC(CO)C(O)C(O)C2O)c1O INCHI=InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3 INCHIAUX=CRSFLLTWRCYNNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110436 SCANS=8002 84.310242 3333.0 88.94133 3513.0 130.111938 3257.0 136.206314 6042.0 148.967148 3627.0 185.041855 149362.0 231.026077 1928840.0 235.900421 3511.0 249.036652 27754.0 272.052094 17200.0 378.05481 4579.0 391.020416 5099.0 391.078522 7630.0 393.078552 11065644.0 395.093353 7435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110437 PEPMASS=388.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(OC2OC(CO)C(O)C(O)C2O)c1O INCHI=InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3 INCHIAUX=CRSFLLTWRCYNNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110437 SCANS=8003 50.63343 2542.0 66.637428 1992.0 70.731644 2263.0 71.538002 2212.0 77.194733 2218.0 82.400208 2549.0 114.043793 2613.0 136.207901 2741.0 149.023376 3946.0 167.617554 2315.0 194.020065 2954.0 209.044205 943723.0 213.642639 2836.0 230.508209 2680.0 240.160782 2771.0 299.240051 2725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110438 PEPMASS=739.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(OC2OC(CO)C(O)C(O)C2O)c1O INCHI=InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3 INCHIAUX=CRSFLLTWRCYNNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110438 SCANS=8004 64.595222 2705.0 121.014557 2946.0 192.006912 7261.0 206.022018 6418.0 207.029663 47329.0 369.082764 170773.0 540.877625 3088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110439 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-METHYLGLUTARIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110439 SCANS=8005 57.180679 84705.0 75.545692 103810.0 83.050201 1486511.0 101.060966 25655468.0 102.896797 87243.0 127.040268 926711.0 136.239044 93560.0 145.050751 5142663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110440 PEPMASS=129.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-METHYLGLUTARIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110440 SCANS=8006 52.889568 9949.0 55.054939 455444.0 55.935059 59774.0 59.049858 387451.0 60.35532 8289.0 61.735329 9293.0 62.095032 9883.0 69.034149 20777.0 73.706612 10061.0 77.28846 9113.0 83.049767 156436.0 96.781593 9075.0 101.060143 299359.0 128.95079 59070.0 130.126511 11121.0 146.961365 11220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110441 PEPMASS=433.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2-chlorophenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2Cl)c1 INCHI=InChI=1S/C22H19ClN2O4/c1-28-15-11-14(12-16(13-15)29-2)21(26)24-19-9-5-3-7-17(19)22(27)25-20-10-6-4-8-18(20)23/h3-13H,1-2H3,(H,24,26)(H,25,27) INCHIAUX=RHTFHSAPBBKSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110441 SCANS=8007 59.121349 2911.0 67.854958 3019.0 72.094162 3207.0 82.407402 3336.0 104.73027 3014.0 138.113907 3001.0 211.820679 3580.0 229.053162 3772.0 274.061951 19101.0 281.090912 3202.0 415.081177 6429.0 418.072144 6914.0 430.766785 4826.0 433.09201 5866653.0 435.440033 4656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110442 PEPMASS=409.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2-chlorophenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2Cl)c1 INCHI=InChI=1S/C22H19ClN2O4/c1-28-15-11-14(12-16(13-15)29-2)21(26)24-19-9-5-3-7-17(19)22(27)25-20-10-6-4-8-18(20)23/h3-13H,1-2H3,(H,24,26)(H,25,27) INCHIAUX=RHTFHSAPBBKSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110442 SCANS=8008 60.550449 2267.0 90.034813 28622.0 92.397827 3615.0 104.310989 3722.0 112.986 3260.0 126.011658 1121228.0 130.14267 2798.0 144.071106 2688.0 150.055634 22540.0 164.222916 2568.0 168.989365 4547.0 192.989655 3222.0 208.587219 2506.0 212.36351 3407.0 233.422531 2603.0 239.935226 2851.0 292.982483 14878.0 304.981659 24385.0 324.989227 12968.0 342.980469 32737.0 368.975037 2598.0 388.980438 11014.0 408.971252 133385.0 409.095398 831770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110443 PEPMASS=411.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2-chlorophenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2Cl)c1 INCHI=InChI=1S/C22H19ClN2O4/c1-28-15-11-14(12-16(13-15)29-2)21(26)24-19-9-5-3-7-17(19)22(27)25-20-10-6-4-8-18(20)23/h3-13H,1-2H3,(H,24,26)(H,25,27) INCHIAUX=RHTFHSAPBBKSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110443 SCANS=8009 54.445801 2406.0 58.340679 2522.0 63.203331 2729.0 104.295326 2444.0 104.354103 2570.0 120.421227 2507.0 146.023621 289914.0 155.070328 15426.0 165.054581 200087.0 210.259247 2673.0 242.078949 28547.0 267.961243 2908.0 269.066345 5073.0 284.091431 1827225.0 305.7771 2767.0 393.141998 15178.0 411.153046 12545.0 411.25473 12596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110444 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Biotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-CRMOQAEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110444 SCANS=8010 50.45966 3568.0 50.70393 3245.0 53.848888 4235.0 54.34959 3413.0 55.054981 3120.0 58.141941 3719.0 61.011189 7579.0 61.040089 40270.0 65.436371 3611.0 65.743973 3480.0 67.054718 14872.0 71.049561 4026.0 73.949501 3925.0 76.021912 19443.0 79.054527 6100.0 81.070419 17402.0 81.710129 3426.0 82.028908 4721.0 83.049454 6215.0 84.959999 12129.0 85.011147 6249.0 86.096687 4191.0 88.952827 20647.0 91.054337 3409.0 97.010834 28522.0 97.039658 238271.0 98.096359 12500.0 99.026367 3283.0 99.055023 4430.0 100.021782 7190.0 101.042442 4424.0 102.000679 6212.0 104.282379 3545.0 105.069763 32109.0 107.085388 14018.0 108.080887 15545.0 111.026161 14775.0 113.041634 19055.0 115.057297 21256.0 118.648773 4170.0 120.08033 5641.0 121.06469 20804.0 122.095413 11317.0 123.026314 113620.0 125.041763 33844.0 126.091461 5060.0 126.651833 3169.0 131.027267 6882.0 132.081741 4922.0 133.064713 13752.0 133.087982 3875.0 134.06041 3859.0 136.200714 3834.0 138.03743 6626.0 139.057327 103796.0 141.013199 3686.0 143.027603 27170.0 149.041702 39448.0 150.091766 29890.0 151.086304 27796.0 155.027695 3980.0 156.084198 15820.0 163.086105 4223.0 164.053421 5806.0 165.102234 14103.0 166.068405 201304.0 166.966003 28127.0 166.994308 24985.0 167.052444 214159.0 181.09668 4553.0 182.062607 27901.0 184.041122 5221.0 184.078979 182745.0 184.978043 37447.0 185.005264 24060.0 185.074036 21182.0 185.396362 3596.0 192.047211 64220.0 193.096268 24811.0 199.089828 190820.0 202.011703 4864.0 209.074188 246592.0 210.057968 18350.0 226.202576 7415.0 227.084625 10894638.0 227.970901 12377.0 244.972229 53282.0 245.095123 3388940.0 262.983002 3940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110445 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Biotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-CRMOQAEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110445 SCANS=8011 58.329731 3021.0 59.01363 4443.0 60.541809 3176.0 66.75148 3230.0 68.050194 23101.0 71.991203 5326.0 74.006699 60523.0 92.385399 2894.0 95.024963 4977.0 97.040977 11581.0 102.126793 2838.0 106.035477 3468.0 111.045563 3795.0 111.056534 6819.0 113.791527 2710.0 118.966469 6974.0 120.082199 35884.0 122.097672 78961.0 125.082321 2973.0 139.059601 20710.0 139.203217 2779.0 139.661392 3186.0 146.961487 573133.0 148.07756 4578.0 148.95694 15742.0 153.10376 12427.0 154.088303 4033.0 156.085571 115723.0 157.98764 2979.0 165.088715 5568.0 165.10347 97299.0 166.087631 554375.0 174.95639 1794426.0 179.083389 3928.0 191.083145 13618.0 195.548584 3397.0 197.093445 38501.0 199.070236 4340.0 199.091461 183910.0 200.075439 1026156.0 209.093399 144141.0 211.182571 8094.0 225.070404 3191.0 243.081253 4687057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110446 PEPMASS=267.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Biotin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-CRMOQAEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110446 SCANS=8012 50.485661 2600.0 57.248501 2605.0 61.980621 2508.0 72.664993 3365.0 75.235939 2998.0 76.925797 2761.0 81.444893 2889.0 84.27758 2679.0 88.874702 2658.0 89.630913 3657.0 103.164238 3023.0 118.652748 3078.0 124.391167 2836.0 169.234787 2662.0 182.513763 3097.0 183.911194 5265.0 203.937988 2641.0 220.90448 4279.0 267.077026 6425345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110447 PEPMASS=227.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Biotin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-CRMOQAEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110447 SCANS=8013 58.99551 4170.0 61.011089 5822.0 61.04007 43436.0 63.81913 3022.0 67.054604 25226.0 69.070282 4913.0 72.70974 3019.0 74.00647 3114.0 74.270218 3239.0 76.021591 30257.0 79.021378 3095.0 79.054268 17815.0 80.253738 2827.0 81.070007 13157.0 82.029037 6994.0 85.010963 6517.0 87.026314 5644.0 90.976608 20705.0 92.379204 3049.0 95.085648 6198.0 97.010719 50278.0 97.039703 265297.0 98.09626 17547.0 99.026611 5864.0 100.021347 15387.0 102.000389 6107.0 105.069908 42466.0 107.085297 13051.0 108.080727 22127.0 109.240372 3102.0 111.02607 18959.0 112.020889 3912.0 113.041672 18979.0 115.058144 24866.0 118.657631 5460.0 120.080452 6404.0 121.064453 14220.0 122.095917 13091.0 123.026337 107628.0 124.075157 4269.0 125.041733 32596.0 126.091408 5395.0 131.027176 14656.0 132.08049 5652.0 133.065079 6246.0 133.088226 13414.0 136.07634 4541.0 138.000732 4455.0 138.036362 11900.0 139.057465 106469.0 141.011932 5980.0 143.02739 31924.0 143.052155 3652.0 149.041748 45947.0 150.091507 39986.0 151.086075 32438.0 153.101807 7052.0 154.067749 4269.0 156.047546 7519.0 156.084213 21369.0 163.086044 5404.0 164.053391 4821.0 165.101852 13859.0 166.06842 219844.0 166.08432 7556.0 167.001907 5601.0 167.052429 192396.0 175.086319 5488.0 181.096039 6433.0 182.063232 27831.0 184.041809 5234.0 184.079086 193620.0 185.074158 32582.0 185.928131 7922.0 192.047668 64075.0 193.09671 22372.0 199.08989 211063.0 203.937851 24126.0 208.944031 23322.0 209.074265 263500.0 210.057938 15709.0 226.203705 15034.0 227.084671 11808983.0 227.9702 15765.0 227.995544 4322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110448 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Biotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-CRMOQAEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110448 SCANS=8014 52.833221 2465.0 72.179092 2507.0 74.006172 2928.0 92.38723 3546.0 92.490372 2637.0 104.291229 2642.0 113.842796 2728.0 131.528046 2517.0 150.404526 2610.0 165.103561 4080.0 166.087555 27603.0 196.944824 2486.0 199.091461 6333.0 200.075867 42729.0 207.997482 18619.0 243.081268 775823.0 353.788147 3032.0 398.837219 2985.0 487.168427 11061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110449 PEPMASS=311.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[2-(4-chlorophenoxy)ethoxy]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(=O)n1COCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C14H15ClN2O4/c1-10-8-13(18)16-14(19)17(10)9-20-6-7-21-12-4-2-11(15)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,16,18,19) INCHIAUX=LSBJTVIEPWWPPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110449 SCANS=8015 54.27998 3273.0 55.018169 4462.0 64.866692 2650.0 65.038673 3602.0 71.117073 2925.0 75.407066 2533.0 84.044441 50911.0 91.054268 34932.0 96.044373 273977.0 108.745377 3315.0 110.023552 109634.0 119.049332 27638.0 120.056793 98192.0 127.030937 109948.0 127.050049 2091162.0 139.03244 43571.0 139.050003 589545.0 141.00975 34377.0 151.432022 2940.0 153.065445 38735.0 155.025589 893435.0 157.060379 18583.0 158.00116 3719.0 167.025574 365372.0 173.035736 15121.0 183.075958 16547.0 185.036057 764598.0 191.925812 2643.0 196.052383 4569.0 196.49382 2976.0 205.625183 2662.0 281.066772 5732.0 311.078552 342550.0 311.14444 11543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110450 PEPMASS=621.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[2-(4-chlorophenoxy)ethoxy]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(=O)n1COCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C14H15ClN2O4/c1-10-8-13(18)16-14(19)17(10)9-20-6-7-21-12-4-2-11(15)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,16,18,19) INCHIAUX=LSBJTVIEPWWPPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110450 SCANS=8016 52.56749 2857.0 55.018261 3945.0 82.966187 3464.0 84.044647 4524.0 91.053902 3248.0 92.39135 3920.0 96.044319 80101.0 110.023468 14367.0 111.25193 2945.0 118.66787 3360.0 120.056717 11820.0 127.030739 16683.0 127.050034 334356.0 129.286804 2742.0 139.031418 3970.0 139.050018 112086.0 141.009964 3988.0 153.065201 4255.0 155.025513 222044.0 167.025406 65841.0 171.138687 3494.0 185.036026 154364.0 185.054718 5504.0 204.094498 3509.0 209.758362 10169.0 209.780548 3002.0 220.66571 3303.0 281.20578 3006.0 300.435303 3129.0 311.078461 975882.0 350.825958 3537.0 484.997833 3343.0 509.964233 3720.0 552.989807 3661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110451 PEPMASS=422.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-3-7-15(8-4-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-5-9-16(29-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=RRKBNQJUZYXCMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110451 SCANS=8017 78.392639 3293.0 92.383667 4627.0 99.634888 2891.0 125.877792 3271.0 147.067184 3869.0 212.081299 48848.0 213.089508 19299.0 220.652359 4184.0 230.037781 36937.0 238.085266 3793.0 244.053558 411051.0 257.048798 124948.0 257.079071 4000.0 262.063904 28464.0 271.064392 1361124.0 299.059265 4796648.0 404.117981 13872.0 422.127441 594969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110452 PEPMASS=420.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-3-7-15(8-4-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-5-9-16(29-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=RRKBNQJUZYXCMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110452 SCANS=8018 50.084469 3544.0 57.972061 4375.0 57.975109 36039.0 65.014191 52881.0 65.998093 62272.0 68.013802 14483.0 73.967369 3686.0 82.413307 3912.0 92.01931 4760.0 92.025352 103801.0 93.009262 13686.0 122.035439 4457.0 139.540894 3437.0 146.02504 24142.0 146.666428 3600.0 147.031479 4221.0 155.061401 767821.0 179.004471 73120.0 182.072922 7654.0 184.512772 3403.0 187.032913 3935.0 194.028046 272858.0 197.058502 24744.0 198.067184 25933.0 210.39006 3846.0 210.611145 4677.0 225.078125 2821116.0 228.036377 4337.0 228.059845 13215.0 236.069 7439.0 237.078293 3289.0 238.086548 4504.0 241.072617 35125.0 255.034271 59434.0 256.042267 944295.0 257.050049 348819.0 264.063354 5227.0 269.050446 78233.0 271.065643 172961.0 297.044739 158339.0 297.082489 5295.0 302.996002 4095.0 331.108276 69800.0 346.130219 101049.0 377.107117 13224.0 420.113342 3242439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110453 PEPMASS=444.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-3-7-15(8-4-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-5-9-16(29-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=RRKBNQJUZYXCMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110453 SCANS=8019 73.950882 4249.0 74.749382 3321.0 92.373283 3755.0 118.647781 3392.0 119.553078 2903.0 208.622528 4828.0 208.641617 7581.0 218.024811 7126.0 249.074387 72577.0 279.030548 163487.0 280.038361 182549.0 289.067932 24453.0 293.046783 15119.0 303.213684 4687.0 321.04071 100232.0 429.085297 20311.0 441.691925 4919.0 443.600677 35804.0 444.109497 7923388.0 446.542725 5501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110454 PEPMASS=841.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-3-7-15(8-4-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-5-9-16(29-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=RRKBNQJUZYXCMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110454 SCANS=8020 67.156723 3400.0 92.025421 5277.0 92.398743 5312.0 92.42157 3236.0 124.408836 3226.0 155.061127 35716.0 161.509384 3414.0 169.469772 3500.0 194.027924 13021.0 208.853485 15736.0 225.077835 145417.0 226.750443 3872.0 256.042297 55749.0 257.050385 14954.0 271.067413 4910.0 297.045258 5323.0 382.029205 3793.0 420.113464 447822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110455 PEPMASS=384.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-5-3-2-4-8(9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=KXCHENNUMCVPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110455 SCANS=8021 55.090759 2778.0 82.285927 2928.0 149.04541 6847.0 151.061432 22035.0 154.045837 17095.0 157.970367 3567.0 162.053619 3248.0 163.060883 5148.0 168.021927 5525.0 174.05246 7012.0 181.017517 297222.0 182.024872 5023.0 183.033859 3397.0 195.033249 1355109.0 213.043579 6987.0 214.576889 3313.0 223.028046 4829007.0 236.059433 12854.0 251.182434 3220.0 324.054138 359518.0 344.060272 266415.0 364.065247 6431.0 366.062561 23553.0 384.072723 1141012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110456 PEPMASS=382.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-5-3-2-4-8(9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=KXCHENNUMCVPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110456 SCANS=8022 53.981178 3062.0 57.97517 3662.0 79.030029 6712.0 79.89476 3351.0 82.416397 3792.0 93.692833 2813.0 104.306007 3295.0 127.166924 2719.0 132.365738 2811.0 137.046814 7136.0 138.013107 12149.0 149.046936 340439.0 150.012741 3267.0 152.028931 12747.0 160.039276 3039.0 161.046417 3149.0 164.057999 105724.0 165.041946 71152.0 175.058075 3132.0 176.999374 34284.0 179.003952 12538.0 180.011368 697746.0 181.01918 1239844.0 181.187103 2842.0 190.036575 4651.0 193.019135 48367.0 195.034851 152998.0 199.025482 49916.0 204.009903 10593.0 204.053116 12795.0 211.99939 5199.0 212.865952 3024.0 216.99556 4917.0 221.014008 185557.0 232.005173 115907.0 308.076782 209901.0 339.051514 8952.0 382.05954 1720859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110457 PEPMASS=406.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-5-3-2-4-8(9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=KXCHENNUMCVPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110457 SCANS=8023 66.746239 3070.0 70.744324 2907.0 92.380699 4035.0 95.760674 3123.0 106.127083 3418.0 117.091316 3447.0 118.660133 3961.0 125.609093 3144.0 159.293945 3280.0 173.043076 5215.0 188.095901 2982.0 202.997772 24065.0 204.007294 159719.0 204.029022 5555.0 217.012924 4490.0 245.007706 5487.0 324.054657 47277.0 346.036163 427373.0 366.042297 624011.0 386.04895 39228.0 403.940735 3852.0 406.05484 6075560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110458 PEPMASS=724.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-formyl Rifamycin SV CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1 INCHIAUX=BBNQHOMJRFAQBN-UPZFVJMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110458 SCANS=8024 104.292801 8180.0 112.985718 56735.0 123.081741 129118.0 136.076752 100837.0 164.0578 7867.0 164.071808 126708.0 180.972992 21622.0 204.102112 22298.0 229.050217 33084.0 244.061249 7357.0 245.045242 10716.0 246.01741 12389.0 248.960449 26297.0 257.010803 32606.0 257.045288 265948.0 258.051941 42726.0 259.062286 13281.0 271.061615 65342.0 272.056793 556851.0 273.038666 13220.0 285.040527 1034128.0 286.048401 349842.0 287.055847 54223.0 296.056183 9813.0 298.084747 37883.0 299.05191 33785.0 299.09314 58762.0 300.051605 4194147.0 301.064087 40030.0 302.042999 58217.0 309.076324 51238.0 313.074585 5721.0 316.947662 41911.0 322.084381 11810.0 324.060883 33500.0 325.072632 83508.0 326.07962 116146.0 327.039246 89314.0 327.087524 248044.0 333.113617 5735.0 336.091858 10230.0 338.072418 21602.0 339.075867 46624.0 340.045654 34133.0 347.080994 13468.0 349.101501 25527.0 350.074097 12349.0 351.08493 25216.0 352.082092 8990.0 354.063324 13167.0 355.073853 11356.0 355.119537 31936.0 361.10318 22160.0 363.080688 10271.0 364.08429 89740.0 365.089264 92648.0 366.098785 9751.0 375.076935 23288.0 376.073212 60550.0 376.121124 46606.0 378.102875 123217.0 379.064636 8997.0 379.118347 267821.0 381.083191 7453.0 383.112518 59502.0 384.121918 106996.0 384.936249 26043.0 389.089447 8296.0 392.115356 29061.0 393.083588 538761.0 394.134735 52100.0 403.106934 13911.0 404.114441 202206.0 407.110687 47901.0 419.149078 6787.0 421.118317 84648.0 422.124054 140055.0 423.132172 35644.0 437.160706 7362.0 450.11795 10924.0 451.12912 27609.0 452.923157 25692.0 462.159424 9769.0 465.14743 8257.0 480.168793 11060.0 481.177673 10202.0 490.144714 8163.0 507.202606 111154.0 508.208344 29230.0 509.165833 42975.0 536.205505 7287.0 537.2099 13046.0 539.232422 7733.0 567.222961 33371.0 568.23114 25252.0 578.238037 12446.0 579.248291 58355.0 586.250061 12356.0 588.26416 11566.0 588.895386 30304.0 589.242554 150361.0 596.224792 10126.0 597.226807 18775.0 603.25061 110331.0 604.252625 32038.0 614.243042 9997.0 621.265686 66538.0 628.264648 6805.0 632.252014 232885.0 633.257874 23247.0 634.263977 13817.0 635.278992 22505.0 636.277954 10917.0 646.267029 7354.0 649.263367 113299.0 663.271606 83927.0 664.1651 10140.0 664.2771 178938.0 665.283325 123551.0 666.243408 6823.0 681.282471 25978.0 692.2724 760925.0 693.274475 54341.0 695.297913 27284.0 696.300049 10356.0 706.281128 24165.0 709.277893 11965.0 719.229614 9365.0 724.299194 22589698.0 729.424072 8110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110459 PEPMASS=748.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-formyl Rifamycin SV CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1 INCHIAUX=BBNQHOMJRFAQBN-UPZFVJMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110459 SCANS=8025 55.054642 5276.0 55.47699 3224.0 59.04969 3723.0 67.05455 26968.0 69.03392 5908.0 69.070168 22429.0 71.06144 4887.0 79.054588 5514.0 81.070107 18764.0 87.044403 7349.0 91.054176 8298.0 93.069763 24290.0 95.049217 28533.0 95.085503 120614.0 97.064796 16897.0 99.080208 5256.0 105.069687 19300.0 107.085487 59179.0 109.025902 8040.0 109.064842 42332.0 109.100952 20586.0 119.085297 17537.0 121.064522 15660.0 121.101288 26058.0 123.080254 76921.0 125.095917 7039.0 133.064377 4679.0 133.100311 7042.0 135.07962 29429.0 135.116882 6688.0 137.095612 7758.0 145.062454 36516.0 145.101044 14475.0 147.116806 16903.0 149.095612 4880.0 151.07515 52435.0 153.090881 19083.0 161.081772 4274.0 161.096115 6636.0 162.503586 4584.0 163.111115 22856.0 175.073013 21076.0 175.110703 5498.0 177.088501 19343.0 179.104126 21571.0 190.08374 49812.0 191.107254 4573.0 207.099655 5126.0 207.135086 5047.0 208.106583 16296.0 218.115707 4914.0 233.114349 19047.0 235.129532 7925.0 239.126205 4423.0 248.125565 5951.0 265.140015 13919.0 267.119232 4996.0 293.136505 5143.0 295.045837 8313.0 301.17749 5523.0 302.185242 5274.0 308.028412 17208.0 309.036835 7889.0 311.866791 3815.0 318.203522 8611.0 322.031555 4713.0 323.039612 97608.0 324.046997 41141.0 325.163086 6756.0 351.047699 5237.0 360.211884 4547.0 366.057037 8269.0 404.240753 15309.0 415.20816 4706.0 446.118744 15578.0 447.236115 7592.0 474.112579 5870.0 532.158813 6563.0 574.242126 16634.0 602.236145 22192.0 603.240356 6890.0 656.242798 52011.0 660.278931 5323.0 662.253967 24292.0 670.25769 4556.0 688.272461 76238.0 689.279968 26972.0 716.266479 372897.0 720.297302 24646.0 730.28186 19329.0 748.292786 3906536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110460 PEPMASS=770.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-formyl Rifamycin SV CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1 INCHIAUX=BBNQHOMJRFAQBN-UPZFVJMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110460 SCANS=8026 59.975941 3418.0 69.21637 3256.0 90.97718 3951.0 92.362343 3899.0 95.085609 5554.0 100.637573 3598.0 103.012917 13995.0 104.272423 4492.0 104.9925 4154.0 137.30304 4029.0 207.098755 4487.0 246.828079 4500.0 267.119385 23986.0 293.135376 15231.0 312.118256 4876.0 317.026886 20213.0 325.163147 47226.0 330.009369 24431.0 331.018951 16303.0 345.022156 44287.0 346.029114 193851.0 383.046692 4886.0 410.058105 13875.0 415.209503 20358.0 447.234344 31275.0 450.090149 34350.0 467.093506 17739.0 468.101379 67876.0 468.166351 5531.0 478.093292 4485.0 496.098206 23404.0 536.13092 7941.0 596.146423 36635.0 624.224609 7516.0 636.185791 6334.0 654.184937 7100.0 656.24054 5885.0 660.216309 4277.0 678.229553 64269.0 692.240234 4377.0 709.249817 6485.0 710.254883 59409.0 720.244995 7231.0 737.725769 3977.0 738.248535 339067.0 741.263489 7431.0 770.27478 1528236.0 803.546936 3811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110461 PEPMASS=531.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-(6-bromo-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)-2-pyraz oline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C26H19BrN4O4/c1-15(32)30-23(17-8-5-9-19(12-17)31(34)35)14-22(29-30)25-24(16-6-3-2-4-7-16)20-13-18(27)10-11-21(20)28-26(25)33/h2-13,23H,14H2,1H3,(H,28,33) INCHIAUX=JLUALTVFLLOANS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110461 SCANS=8027 57.044899 7411.0 82.418037 4669.0 105.269913 3518.0 117.056801 7576.0 122.403633 3632.0 136.039215 6556.0 144.067017 4456.0 148.039154 14351.0 149.034744 6199.0 151.050232 37451.0 158.00618 3771.0 164.045181 4766.0 165.064957 24271.0 190.059921 31524.0 205.088058 4532.0 212.209717 3979.0 217.199219 3718.0 232.077423 26343.0 232.099213 24677.0 233.083206 228938.0 245.081436 7313.0 246.091034 5970.0 260.093231 46217.0 262.073029 4868.0 262.736542 3953.0 271.086639 4493.0 281.990326 6964.0 293.989777 20736.0 294.988892 4134.0 300.001434 74102.0 306.986816 3798.0 309.98587 217036.0 310.993256 251425.0 312.001312 631617.0 321.001648 16941.0 324.001282 230479.0 325.00528 316031.0 325.97934 7184.0 326.017029 7133.0 327.010437 5404.0 335.989319 15099.0 338.016815 21824.0 339.01236 465005.0 340.006287 27978.0 340.99057 16852.0 345.096405 5917.0 346.110168 16126.0 347.117004 23974.0 348.998505 39256.0 366.022308 17777.0 366.096619 4633.0 381.013336 5937.0 382.01944 59876.0 392.101166 8125.0 393.107178 8185.0 397.037506 28102.0 398.016785 29095.0 399.016846 17210.0 407.016663 5479.0 408.022461 6567.0 409.009338 4403.0 412.036011 6438.0 413.032104 34684.0 414.038605 6987.0 423.013763 4749.0 424.021942 8432.0 425.027527 239260.0 426.034729 63191.0 427.005463 8502.0 429.032684 4599.0 431.013489 18506.0 441.018341 14403.0 443.036346 20811.0 444.036041 5663.0 444.952484 6363.0 445.017822 95759.0 455.017426 8253.0 457.022522 24716.0 458.025635 240508.0 459.035492 8046.0 460.041229 15197.0 460.975128 8726.0 461.048706 272461.0 471.044586 120051.0 471.11496 6503.0 472.028656 531688.0 489.055115 1276720.0 513.05188 20295.0 531.065979 6286282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110462 PEPMASS=529.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-(6-bromo-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)-2-pyraz oline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C26H19BrN4O4/c1-15(32)30-23(17-8-5-9-19(12-17)31(34)35)14-22(29-30)25-24(16-6-3-2-4-7-16)20-13-18(27)10-11-21(20)28-26(25)33/h2-13,23H,14H2,1H3,(H,28,33) INCHIAUX=JLUALTVFLLOANS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110462 SCANS=8028 78.405937 3206.0 78.918823 609877.0 88.912903 3086.0 92.403084 4354.0 112.985474 33345.0 122.024963 13762.0 136.040451 130835.0 136.245407 5297.0 146.024796 16055.0 162.020065 50632.0 178.050949 53033.0 180.696732 3666.0 185.035751 53056.0 297.987183 108330.0 306.987183 7579.0 322.982391 253701.0 332.991547 5202.0 345.998901 6743.0 346.981964 22035.0 364.00882 149250.0 388.095245 5032.0 406.019806 20318.0 408.999939 3531.0 410.092407 23428.0 411.025055 6007.0 425.00824 5023.0 439.009644 14972.0 441.024841 95090.0 442.018768 6736.0 443.003021 117597.0 451.019348 5106.0 452.024414 13488.0 453.020599 5947.0 457.015503 4932.0 458.02655 14032.0 459.033997 92039.0 468.023651 17508.0 469.030579 488400.0 470.014313 176194.0 484.02887 4130.0 485.023865 6130.0 487.040466 4713.0 511.03952 45805.0 529.052002 5776941.0 569.202209 3966.0 704.447998 4525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110463 PEPMASS=553.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-(6-bromo-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)-2-pyraz oline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C26H19BrN4O4/c1-15(32)30-23(17-8-5-9-19(12-17)31(34)35)14-22(29-30)25-24(16-6-3-2-4-7-16)20-13-18(27)10-11-21(20)28-26(25)33/h2-13,23H,14H2,1H3,(H,28,33) INCHIAUX=JLUALTVFLLOANS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110463 SCANS=8029 89.406471 3414.0 104.29892 3336.0 209.719437 3803.0 209.738831 6379.0 303.209137 3691.0 306.973907 3653.0 345.12973 3856.0 552.543152 131761.0 553.047913 6225640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110464 PEPMASS=1059.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-(6-bromo-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)-2-pyraz oline CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C26H19BrN4O4/c1-15(32)30-23(17-8-5-9-19(12-17)31(34)35)14-22(29-30)25-24(16-6-3-2-4-7-16)20-13-18(27)10-11-21(20)28-26(25)33/h2-13,23H,14H2,1H3,(H,28,33) INCHIAUX=JLUALTVFLLOANS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110464 SCANS=8030 162.019379 6657.0 178.05101 12102.0 185.036301 10868.0 208.142166 8863.0 208.16478 14700.0 297.988373 42389.0 312.38681 4545.0 322.982666 67904.0 346.983429 5100.0 364.009186 45811.0 441.024872 25894.0 443.003723 50552.0 451.02298 5134.0 451.477173 5334.0 459.03479 46899.0 459.665039 6527.0 468.018982 6063.0 469.030731 178366.0 470.014404 71394.0 511.04126 22788.0 529.052063 2967368.0 531.049438 5553.0 899.393982 5398.0 1059.033569 25274.0 1331.296387 5757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110465 PEPMASS=415.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110465 SCANS=8031 54.59251 3284.0 60.697159 3493.0 71.013229 3362.0 77.746002 2843.0 89.023903 4861.0 92.36805 3651.0 104.273193 3675.0 124.832909 3150.0 129.285904 3375.0 133.029846 5936.0 153.235016 3057.0 185.977783 3096.0 211.839508 3370.0 253.050339 49431.0 265.050354 42341.0 267.066345 1807326.0 277.050507 208304.0 277.085022 7009.0 278.914795 7357.0 279.06723 11917.0 281.045135 6652.0 291.066833 5136.0 293.045685 19166.0 295.061157 1876340.0 298.048767 4354.0 307.061157 70226.0 309.076538 6383.0 319.06131 13720.0 321.073517 6025.0 323.054626 3553.0 325.071899 42101.0 337.071381 5283.0 349.06958 7191.0 415.103729 5535595.0 417.332947 4412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110466 PEPMASS=415.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110466 SCANS=8032 71.013412 4071.0 89.023849 2945.0 92.387779 4057.0 103.540001 3537.0 118.66922 3404.0 142.039749 2836.0 142.371414 3032.0 152.699448 3079.0 179.88324 3071.0 216.805511 2951.0 253.051712 38597.0 257.131927 4022.0 265.049652 28586.0 267.066254 1400849.0 277.050323 130412.0 278.855682 4122.0 278.913483 3219.0 279.06662 5515.0 283.065216 3383.0 291.070312 3912.0 293.045349 14619.0 295.061005 1537719.0 298.044403 4462.0 307.061554 59948.0 319.062195 12734.0 325.071899 41531.0 329.633209 3172.0 349.068787 3721.0 360.041534 3212.0 361.071991 5590.0 415.103577 4592483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110467 PEPMASS=417.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110467 SCANS=8033 51.78886 4317.0 54.969379 3902.0 56.240841 4106.0 85.028488 6703.0 92.360611 4492.0 107.049156 4692.0 109.028252 5992.0 120.802841 4844.0 121.027847 6285.0 123.317947 4248.0 135.044342 6222.0 136.18541 5465.0 145.028717 5573.0 147.044632 5442.0 160.05217 4395.0 179.033844 9310.0 195.628326 4288.0 223.074615 18075.0 233.204422 4496.0 239.071777 5836.0 240.076843 7594.0 241.085632 22910.0 251.070709 9866.0 251.106415 20502.0 254.05899 4429.0 255.065125 36653.0 265.084656 10329.0 267.064819 2398665.0 268.07251 339179.0 269.079987 31815.0 275.068237 5226.0 279.065063 283550.0 280.074554 5475.0 281.080414 404783.0 283.062592 20407.0 289.08493 22627.0 291.063965 32116.0 292.072113 59343.0 293.079773 90165.0 295.024658 8219.0 295.06012 196715.0 295.095673 11272.0 296.067505 16323.0 297.075378 4979811.0 305.080597 23259.0 306.086487 8714.0 307.059845 110288.0 307.095642 986002.0 309.075043 163737.0 311.090118 72447.0 317.080231 25313.0 319.059326 8173.0 319.096222 10523.0 320.067688 7529.0 321.075226 1286048.0 323.09079 21236.0 325.071594 29783.0 327.085632 256940.0 327.129486 8269.0 333.075317 62772.0 334.08371 5504.0 335.090912 441489.0 339.085938 120237.0 345.074554 36823.0 351.085815 1170640.0 353.102722 26540.0 363.085602 782047.0 381.096252 1524780.0 399.106964 2446045.0 417.117432 14399526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110468 PEPMASS=417.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110468 SCANS=8034 50.833061 3791.0 55.069149 3625.0 66.738503 3671.0 67.634079 3581.0 73.947899 3505.0 75.512291 3465.0 77.414436 3555.0 82.391571 3931.0 85.028557 4775.0 107.048828 4370.0 118.650383 3604.0 195.07901 4033.0 239.071487 5035.0 251.10701 5594.0 255.065018 15873.0 261.091583 4120.0 267.064667 909015.0 268.072144 119095.0 268.102966 5843.0 269.080933 13234.0 279.064575 110056.0 279.097015 5964.0 280.073669 4308.0 281.046509 6684.0 281.080383 161010.0 289.085144 6884.0 291.065002 16356.0 292.072113 24811.0 293.080017 42484.0 293.209198 3812.0 295.059601 79120.0 295.093567 8047.0 297.075226 2019810.0 305.079102 7916.0 306.087402 4070.0 307.060028 38858.0 307.095551 385137.0 309.075623 56961.0 311.091736 26132.0 317.078491 6890.0 321.075012 520778.0 323.09079 8455.0 325.068512 6010.0 327.085571 101186.0 333.077301 26904.0 335.090881 184500.0 339.085602 40687.0 345.075226 17486.0 351.085724 462610.0 353.101807 5110.0 363.08548 305364.0 381.096069 599550.0 399.106812 1060658.0 417.117218 6088833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110469 PEPMASS=439.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110469 SCANS=8035 51.30896 2871.0 82.382027 3668.0 86.639397 3147.0 90.437462 2941.0 105.464241 3089.0 106.558594 3022.0 136.184189 2902.0 141.049347 3235.0 143.031342 17359.0 220.930573 3579.0 319.057495 113278.0 349.067474 43777.0 378.930847 4258.0 403.079651 7161.0 421.090118 43553.0 439.099731 6974883.0 457.109375 41436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110470 PEPMASS=439.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110470 SCANS=8036 51.061581 2315.0 73.945686 3025.0 82.389557 2540.0 136.200134 3528.0 148.371994 2586.0 159.199036 2491.0 185.378677 2897.0 207.548325 6437.0 207.57074 5864.0 299.337067 2556.0 319.057983 19960.0 349.067535 10510.0 358.154175 2431.0 421.088928 6116.0 439.099243 1349775.0 457.107697 4481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110471 PEPMASS=415.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110471 SCANS=8037 52.7281 2526.0 52.830959 2535.0 53.162361 2647.0 56.544971 2365.0 59.77821 2358.0 61.21376 2183.0 73.965843 3462.0 148.956696 3491.0 154.694794 3074.0 219.401459 2675.0 253.051544 9936.0 265.049774 6194.0 267.066559 324109.0 277.050873 42773.0 278.914856 6247.0 293.047699 2618.0 295.06131 343791.0 307.061066 12865.0 325.070221 4833.0 415.103607 1119328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110472 PEPMASS=831.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110472 SCANS=8038 66.749443 3700.0 73.003937 4111.0 73.961113 3822.0 86.372993 3721.0 92.383591 3969.0 92.656517 3483.0 121.706749 3290.0 136.220703 4259.0 197.958939 3534.0 207.77301 18518.0 267.065338 36913.0 295.06076 85554.0 303.245026 6629.0 415.103455 343971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110473 PEPMASS=559.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHISANTERIN A CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2OC(=O)c1ccccc1 INCHI=InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3 INCHIAUX=UFCGDBKFOKKVAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110473 SCANS=8039 55.619591 3397.0 66.745323 4320.0 67.406036 2974.0 74.703331 3498.0 75.044067 3034.0 77.810028 2950.0 82.40255 5063.0 167.524231 3433.0 241.085297 3406.0 267.102142 3646.0 268.110199 4647.0 279.100708 5442.0 280.109192 4486.0 281.116058 4157.0 282.124847 12348.0 283.095581 5658.0 283.134308 3846.0 284.101654 5177.0 285.075775 4312.0 285.109833 6553.0 295.095856 15480.0 296.102753 5339.0 297.076874 6305.0 297.112213 26206.0 298.082703 3210.0 298.118256 6981.0 299.091156 31875.0 299.125031 8277.0 300.09845 35593.0 301.107269 13225.0 307.132141 5229.0 308.140198 4583.0 309.110992 18682.0 310.118652 49266.0 311.089569 13378.0 311.127319 36266.0 312.098297 35015.0 312.135315 20994.0 313.106567 34572.0 313.143311 12367.0 314.114655 6846.0 315.084503 7019.0 315.122253 12068.0 320.102966 4440.0 321.110992 13452.0 324.097931 5323.0 325.107056 57687.0 325.144928 5641.0 326.114502 33618.0 327.085693 42810.0 327.122864 10508.0 328.091797 7754.0 328.131195 13203.0 329.102051 34286.0 330.110199 5367.0 331.118317 5474.0 335.127197 5831.0 336.134979 6058.0 337.106049 13649.0 339.122864 22890.0 339.160583 3931.0 340.129913 317039.0 341.098938 19618.0 341.138245 64408.0 342.108673 190613.0 342.154938 6130.0 343.116333 38810.0 343.156219 22922.0 345.133636 6425.0 351.121124 29539.0 352.129456 7671.0 353.136505 5201.0 354.148132 5667.0 355.155212 7069.0 356.12381 71297.0 356.163513 5146.0 357.131958 20376.0 358.104584 34928.0 366.145203 43646.0 367.108337 5321.0 367.159393 31079.0 371.148132 356865.0 373.127136 123739.0 382.139709 15200.0 384.15741 13209.0 385.164337 74411.0 397.164398 43998.0 415.174255 658087.0 437.156219 424021.0 455.166351 7683.0 559.192993 2263301.0 577.198364 7357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110474 PEPMASS=554.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHISANTERIN A CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2OC(=O)c1ccccc1 INCHI=InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3 INCHIAUX=UFCGDBKFOKKVAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110474 SCANS=8040 68.042412 3333.0 72.710228 3374.0 73.292549 2854.0 92.381866 4542.0 105.033333 20410.0 118.736107 3238.0 241.085571 3932.0 267.100983 6138.0 269.082184 3682.0 270.091492 3939.0 279.101227 3961.0 280.107269 5245.0 282.091461 5216.0 282.124329 23526.0 283.097656 6380.0 283.131226 5322.0 284.104095 5636.0 285.07486 6500.0 285.111816 4274.0 293.082062 4578.0 293.116394 6897.0 295.095917 19393.0 296.10437 6736.0 297.110321 38826.0 298.118256 8420.0 299.091919 31590.0 300.098633 36057.0 301.105927 12580.0 307.093872 4466.0 307.137665 4641.0 308.139709 7424.0 309.112061 23901.0 310.119568 52798.0 311.089478 13657.0 311.126953 34570.0 312.098389 52479.0 312.135529 28065.0 313.068817 6313.0 313.10614 38615.0 313.143494 13698.0 314.114929 7770.0 315.122253 14682.0 321.111694 6908.0 323.128876 6035.0 324.097565 5488.0 324.136658 5855.0 325.106201 73971.0 325.145538 7242.0 326.113739 51307.0 327.085785 49899.0 327.122253 11578.0 328.091064 5700.0 328.130005 16940.0 329.1008 37257.0 330.110901 3674.0 331.117065 12691.0 334.119141 5910.0 335.127838 13435.0 336.135895 7783.0 337.105621 7140.0 339.12149 22916.0 339.162262 4649.0 340.129791 408998.0 341.099579 23432.0 341.138336 87489.0 342.108917 222352.0 342.154938 7358.0 343.079163 10334.0 343.116882 66221.0 343.155457 22349.0 345.130737 4578.0 346.104004 4350.0 351.121399 43125.0 352.130676 6980.0 354.148163 3998.0 355.1539 5926.0 356.124451 79936.0 356.170471 4532.0 357.132935 18299.0 358.103394 47084.0 365.138733 4743.0 366.14505 59205.0 367.155365 45388.0 371.148071 566694.0 373.127716 148981.0 382.139923 15995.0 383.146881 4954.0 384.157104 5209.0 385.163757 111302.0 397.163788 59046.0 400.152527 13646.0 415.174316 3107180.0 519.201233 6061.0 554.232544 31623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110475 PEPMASS=333.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methyl-4-piperidyl 6-nitro-2-oxochromene-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCC(OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1 INCHI=InChI=1S/C16H16N2O6/c1-17-6-4-12(5-7-17)23-15(19)13-9-10-8-11(18(21)22)2-3-14(10)24-16(13)20/h2-3,8-9,12H,4-7H2,1H3 INCHIAUX=NUSUDDUOVSICAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110475 SCANS=8041 51.803539 2877.0 55.05484 24474.0 69.070183 4057.0 70.065491 176440.0 80.425529 2796.0 83.073547 3713.0 96.07412 3084.0 96.080872 13468.0 98.096481 1924244.0 118.17675 3080.0 173.598434 2895.0 214.120636 3377.0 236.018387 23462.0 287.116547 5043.0 319.104431 66129.0 331.5383 5957.0 333.107635 7083022.0 334.687775 6113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110476 PEPMASS=355.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methyl-4-piperidyl 6-nitro-2-oxochromene-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCC(OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1 INCHI=InChI=1S/C16H16N2O6/c1-17-6-4-12(5-7-17)23-15(19)13-9-10-8-11(18(21)22)2-3-14(10)24-16(13)20/h2-3,8-9,12H,4-7H2,1H3 INCHIAUX=NUSUDDUOVSICAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110476 SCANS=8042 55.0546 17423.0 61.297951 2090.0 70.065468 55012.0 80.523903 2315.0 87.750366 2529.0 96.080917 3729.0 98.096474 1027725.0 118.654701 3559.0 136.612686 2565.0 166.682693 2682.0 182.469711 2404.0 217.988403 2350.0 218.867706 2493.0 223.409027 2311.0 258.000977 5406.0 267.003235 2295.0 276.873199 3235.0 308.899963 16513.0 331.915405 14594.0 355.089417 151584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110477 PEPMASS=130.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carbinol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1c[nH]c2ccccc12 INCHI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 INCHIAUX=IVYPNXXAYMYVSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110477 SCANS=8043 53.039021 2814.0 56.0774 2327.0 62.822262 2122.0 70.934921 2501.0 78.997063 10817.0 82.393097 2742.0 88.952721 22514.0 96.514473 4287.0 97.007599 66726.0 100.926361 1909.0 103.054008 77979.0 103.603401 2166.0 120.023537 23828.0 128.049713 17590.0 130.064972 2799532.0 146.059601 15263.0 260.849243 2470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110478 PEPMASS=130.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carbinol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1c[nH]c2ccccc12 INCHI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 INCHIAUX=IVYPNXXAYMYVSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110478 SCANS=8044 53.039001 5639.0 78.997322 5231.0 82.404663 2230.0 84.362534 2131.0 88.952454 22003.0 96.514618 5651.0 97.007507 67447.0 103.054123 104979.0 106.962723 4794.0 108.157722 2437.0 120.023811 18196.0 128.049622 17176.0 129.681793 2967.0 130.065033 3644932.0 130.450317 2515.0 136.221741 4129.0 146.05986 13735.0 151.492401 2161.0 157.124741 2498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110479 PEPMASS=412.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][1-(4-methylphenyl)-5-oxopyrroli din-3-yl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O5/c1-14-5-7-17(8-6-14)25-13-16(11-20(25)26)22(27)24-23-12-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10,12,16H,11,13H2,1-4H3,(H,24,27)/b23-12+ INCHIAUX=GOQPLGTZRMHNIE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110479 SCANS=8045 57.30925 2654.0 57.63987 2593.0 63.099281 2693.0 79.054176 5210.0 81.069901 3384.0 91.054543 10609.0 93.069633 4507.0 97.039612 4462.0 100.039223 27853.0 109.064583 3510.0 113.023079 11256.0 116.765678 2957.0 119.073433 2744.0 120.080673 1210102.0 121.286728 3297.0 125.034363 6497.0 128.046997 16512.0 139.075134 27633.0 141.018311 13414.0 152.046661 23942.0 154.06221 3079.0 156.041138 39938.0 158.096222 4399.0 167.070938 14502.0 169.086517 5882.0 169.77034 2895.0 174.090988 13921.0 175.243683 2839.0 179.058243 6292.0 185.08078 6230.0 194.080841 114885.0 195.088852 16253.0 202.085999 171794.0 211.107239 42525.0 212.069077 3848.0 220.094315 3043.0 223.109222 3334.0 235.120789 3816.0 236.079254 3521.0 244.107162 27547.0 265.118103 78268.0 277.117737 21677.0 286.237976 3289.0 293.112518 1016514.0 305.112396 344378.0 394.174927 4494.0 412.18573 1092271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110480 PEPMASS=410.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][1-(4-methylphenyl)-5-oxopyrroli din-3-yl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O5/c1-14-5-7-17(8-6-14)25-13-16(11-20(25)26)22(27)24-23-12-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10,12,16H,11,13H2,1-4H3,(H,24,27)/b23-12+ INCHIAUX=GOQPLGTZRMHNIE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110480 SCANS=8046 51.99131 2487.0 52.249538 2722.0 54.637199 2727.0 70.029388 14703.0 70.033249 2723.0 83.024658 17518.0 92.394447 3914.0 96.009087 29412.0 97.016876 12938.0 98.02475 278529.0 110.389557 2832.0 129.006912 96550.0 147.020416 19536.0 148.004028 17992.0 149.034515 4200.0 160.076416 23201.0 163.027588 188195.0 178.051193 169990.0 178.065979 3460.0 178.069153 4693.0 179.04686 32801.0 188.071823 43888.0 189.839722 3034.0 193.061234 11723.0 194.069962 57059.0 200.071716 65700.0 205.050278 11334.0 209.094116 4960.0 213.169769 3225.0 218.045914 5255.0 218.082382 6625.0 220.073944 22251.0 233.044846 3975.0 247.072464 5256.0 261.051849 12734.0 276.074982 24496.0 291.098999 1150603.0 356.768494 3362.0 380.125153 13956.0 395.148773 60136.0 410.172546 1319260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110481 PEPMASS=434.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][1-(4-methylphenyl)-5-oxopyrroli din-3-yl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O5/c1-14-5-7-17(8-6-14)25-13-16(11-20(25)26)22(27)24-23-12-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10,12,16H,11,13H2,1-4H3,(H,24,27)/b23-12+ INCHIAUX=GOQPLGTZRMHNIE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110481 SCANS=8047 64.5093 2657.0 70.517433 2246.0 92.387627 3064.0 104.292343 2695.0 130.894089 3230.0 157.837234 2873.0 315.092865 3510.0 371.288452 3387.0 434.167847 2278220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110482 PEPMASS=456.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][1-(4-methylphenyl)-5-oxopyrroli din-3-yl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O5/c1-14-5-7-17(8-6-14)25-13-16(11-20(25)26)22(27)24-23-12-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10,12,16H,11,13H2,1-4H3,(H,24,27)/b23-12+ INCHIAUX=GOQPLGTZRMHNIE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110482 SCANS=8048 66.752708 2618.0 78.397774 2397.0 92.386917 2564.0 96.247902 2790.0 98.024559 8257.0 104.297577 3116.0 137.179031 2384.0 140.093277 2254.0 146.037582 2609.0 173.236282 2384.0 208.306931 12859.0 291.098236 18174.0 356.950623 2344.0 380.659729 2460.0 382.70816 2501.0 410.172363 54742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110483 PEPMASS=388.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc([N+](=O)[O-])ccc3Cl)c2c1 INCHI=InChI=1S/C19H18ClN3O4/c1-11-14(15-10-13(27-2)4-6-18(15)22-11)7-8-21-19(24)16-9-12(23(25)26)3-5-17(16)20/h3-6,9-10,22H,7-8H2,1-2H3,(H,21,24) INCHIAUX=RGQSCJJOBRCXLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110483 SCANS=8049 60.534962 2766.0 70.309677 2805.0 102.998451 2726.0 104.278969 3184.0 108.00592 2644.0 110.710114 3110.0 138.251587 3039.0 147.079819 4869.0 156.08107 6210.0 157.088715 27843.0 157.963898 4228.0 158.095871 6380.0 162.09137 3925.0 164.473358 3245.0 173.083511 159561.0 174.091293 27281.0 175.094437 26771.0 183.979568 12611.0 185.976532 3897.0 186.091644 40808.0 187.099075 19428.0 188.106918 3440330.0 202.110275 13032.0 227.021713 67698.0 353.067139 5638.0 371.078156 20880.0 388.105652 1627250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110484 PEPMASS=410.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc([N+](=O)[O-])ccc3Cl)c2c1 INCHI=InChI=1S/C19H18ClN3O4/c1-11-14(15-10-13(27-2)4-6-18(15)22-11)7-8-21-19(24)16-9-12(23(25)26)3-5-17(16)20/h3-6,9-10,22H,7-8H2,1-2H3,(H,21,24) INCHIAUX=RGQSCJJOBRCXLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110484 SCANS=8050 92.37674 3665.0 119.230057 2822.0 155.392563 3003.0 174.091293 4127.0 181.425659 2606.0 196.488541 2750.0 301.274719 2998.0 311.382416 3052.0 312.428467 3321.0 407.47113 3093.0 409.579437 14175.0 410.087646 3267608.0 428.66391 2799.0 429.753571 2920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110485 PEPMASS=386.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc([N+](=O)[O-])ccc3Cl)c2c1 INCHI=InChI=1S/C19H18ClN3O4/c1-11-14(15-10-13(27-2)4-6-18(15)22-11)7-8-21-19(24)16-9-12(23(25)26)3-5-17(16)20/h3-6,9-10,22H,7-8H2,1-2H3,(H,21,24) INCHIAUX=RGQSCJJOBRCXLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110485 SCANS=8051 56.907181 1999.0 68.265541 2699.0 80.04409 2862.0 82.396919 2593.0 92.381721 2714.0 100.302841 2236.0 104.289886 2694.0 112.985817 3335.0 155.985733 259546.0 172.813782 2851.0 174.055969 47885.0 198.991974 11756.0 199.97554 23789.0 208.632553 10673.0 229.09819 286383.0 350.114624 35557.0 386.09436 237813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110486 PEPMASS=432.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc([N+](=O)[O-])ccc3Cl)c2c1 INCHI=InChI=1S/C19H18ClN3O4/c1-11-14(15-10-13(27-2)4-6-18(15)22-11)7-8-21-19(24)16-9-12(23(25)26)3-5-17(16)20/h3-6,9-10,22H,7-8H2,1-2H3,(H,21,24) INCHIAUX=RGQSCJJOBRCXLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110486 SCANS=8052 63.64019 2408.0 66.586327 2464.0 73.958702 2342.0 92.385277 2396.0 109.338348 2859.0 115.302383 2545.0 118.656158 2561.0 136.213242 2984.0 155.98616 16794.0 229.098724 27640.0 237.889038 2724.0 386.091919 137439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110487 PEPMASS=436.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)19-13-22(28)26(20-8-6-5-7-18(19)20)14-21(27)25-17-10-9-15(2)16(3)12-17/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BGTULKWDGOIOHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110487 SCANS=8053 56.86562 2302.0 65.866982 2306.0 87.77047 2772.0 92.39399 2914.0 107.06208 2206.0 107.071838 2829.0 116.746101 2584.0 118.666862 2696.0 120.082077 5187.0 121.172043 2513.0 128.0504 3087.0 130.065887 6109.0 132.045517 3493.0 136.224533 2741.0 144.04541 69030.0 158.048248 5191.0 158.061218 14930.0 160.040573 13533.0 166.686615 2755.0 176.072037 4920.0 176.599915 2380.0 184.040497 13191.0 197.108002 3245.0 199.123993 43620.0 201.103378 9254.0 202.049683 2966.0 212.142227 3085.0 213.1035 21890.0 229.098206 14792.0 230.468826 2590.0 233.887466 2598.0 243.113525 14833.0 245.093185 5593.0 248.387238 2610.0 266.997345 2648.0 269.092987 5768.0 275.103821 5978.0 278.539795 2696.0 305.128784 39032.0 390.182312 500946.0 436.188354 9205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110488 PEPMASS=414.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)19-13-22(28)26(20-8-6-5-7-18(19)20)14-21(27)25-17-10-9-15(2)16(3)12-17/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BGTULKWDGOIOHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110488 SCANS=8054 58.2192 3507.0 69.175659 2986.0 91.054153 4275.0 92.365631 3895.0 92.796806 3314.0 104.277267 3637.0 112.269363 3364.0 122.719788 3217.0 125.987297 3181.0 155.603516 3650.0 172.849182 3265.0 174.832718 3882.0 208.878586 6883.0 243.112289 5355.0 271.106598 16400.0 272.431091 3901.0 293.088348 15539.0 307.104431 4344.0 309.311493 3440.0 320.110687 6311.0 321.115906 28743.0 328.122559 5452.0 374.188843 3989.0 390.678314 4490.0 396.167938 82556.0 412.007385 4974.0 414.178223 10607639.0 416.364288 5839.0 421.362427 3776.0 432.194 13282.0 436.15741 4911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110489 PEPMASS=390.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)19-13-22(28)26(20-8-6-5-7-18(19)20)14-21(27)25-17-10-9-15(2)16(3)12-17/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BGTULKWDGOIOHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110489 SCANS=8055 52.02092 2724.0 54.83255 2623.0 59.013378 4380.0 60.547009 2687.0 60.96545 2629.0 61.9879 3088.0 63.126919 2707.0 78.699852 2601.0 92.050537 5428.0 97.115059 2674.0 104.304703 2724.0 115.055313 4868.0 116.050293 13905.0 120.081451 53788.0 128.050308 57825.0 128.060318 4719.0 130.065903 67602.0 132.045029 20865.0 136.23317 3146.0 142.065643 6265.0 144.045135 462437.0 146.06073 12844.0 156.068863 17165.0 157.076599 11151.0 158.04805 48435.0 158.061035 85058.0 160.040115 135106.0 160.076553 15303.0 172.0401 13120.0 174.055237 3286.0 176.07132 53296.0 183.09256 4259.0 184.040115 63182.0 197.107864 25995.0 199.123672 215792.0 201.102982 112955.0 201.124084 3299.0 202.050568 31432.0 209.011551 5901.0 209.034241 5461.0 213.102997 136379.0 215.061386 2600.0 215.117996 30744.0 229.097839 151568.0 231.113525 5252.0 237.028076 3026.0 243.113281 91979.0 245.092911 109362.0 255.361923 2950.0 257.585236 2948.0 269.093475 83579.0 275.103424 124518.0 287.103363 4718.0 293.463165 3161.0 305.129303 365858.0 319.108459 12681.0 337.118286 6450.0 390.182373 1253921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110490 PEPMASS=392.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)19-13-22(28)26(20-8-6-5-7-18(19)20)14-21(27)25-17-10-9-15(2)16(3)12-17/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BGTULKWDGOIOHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110490 SCANS=8056 64.856987 2254.0 71.702881 2460.0 71.824791 2396.0 85.968307 2547.0 104.282707 2877.0 130.065216 29847.0 136.205475 2932.0 146.06012 22490.0 154.115112 2181.0 158.059921 45883.0 185.388 2792.0 186.054276 4990.0 201.065796 4284.0 231.112747 45206.0 243.112595 264990.0 271.107361 1049988.0 284.139648 10858.0 309.79657 2395.0 360.075195 2440.0 390.149628 3160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110491 PEPMASS=342.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b11-5+ INCHIAUX=XQFJOCLABBRARJ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110491 SCANS=8057 61.703442 2753.0 78.566757 2426.0 80.404846 2709.0 88.607712 2724.0 105.07 6140.0 118.452248 2713.0 120.044296 51994.0 132.056931 3793.0 133.065048 6123.0 136.226868 3015.0 147.044006 3806.0 148.051697 22584.0 150.068085 6728.0 152.07077 9942.0 160.051651 18541.0 161.059387 3947.0 163.075134 171605.0 165.090988 17162.0 176.046494 31441.0 178.050171 3946.0 191.069992 2685394.0 197.196716 2994.0 198.848877 2920.0 204.065643 4168.0 310.105927 57908.0 314.915131 3404.0 342.132874 1767238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110492 PEPMASS=340.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b11-5+ INCHIAUX=XQFJOCLABBRARJ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110492 SCANS=8058 50.475849 2297.0 62.26247 2580.0 83.255959 2824.0 96.288834 2337.0 98.676483 2643.0 105.034248 5262.0 113.577003 2955.0 123.008148 4920.0 123.16568 2544.0 123.444473 2695.0 133.029404 62941.0 135.032394 6258.0 147.045761 5110.0 150.056122 83279.0 159.032303 5634.0 174.032074 3708.0 254.082748 4759.0 266.083954 18664.0 267.067596 23977.0 281.082031 16898.0 282.077759 19066.0 284.092316 3469.0 296.091614 26465.0 306.078033 11784.0 309.06424 185207.0 310.07193 108600.0 322.071411 6364.0 324.087738 493480.0 325.095123 60883.0 340.11911 2180082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110493 PEPMASS=386.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b11-5+ INCHIAUX=XQFJOCLABBRARJ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110493 SCANS=8059 59.211109 2084.0 64.606293 2366.0 107.285027 2601.0 112.985657 18132.0 113.988609 5054.0 124.89743 2372.0 150.055832 12808.0 155.099792 2175.0 177.812881 2276.0 180.973007 2333.0 184.236526 2610.0 220.693604 3148.0 249.964233 5151.0 309.065613 3684.0 310.072662 10948.0 324.044678 4350.0 324.087799 98073.0 325.095428 19466.0 340.118774 700327.0 428.52536 2922.0 459.354034 2615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110494 PEPMASS=364.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b11-5+ INCHIAUX=XQFJOCLABBRARJ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110494 SCANS=8060 51.433399 2160.0 51.63213 2457.0 66.745461 3230.0 92.383034 2828.0 104.290398 2956.0 157.984512 2592.0 363.795868 15796.0 364.114746 838822.0 382.036469 2573.0 382.125641 11820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110495 PEPMASS=278.152 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-(4-methoxy-3-{[4-(2-methoxyphenyl)piperazinyl]methyl}phenyl)-1,2,3,4-t etrahydrobeta-carboline-3-carboxylate CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(OC)c(CN3CCN(c4ccccc4OC)CC3)c2)N1 INCHI=InChI=1S/C33H38N4O4/c1-4-41-33(38)27-20-25-24-9-5-6-10-26(24)34-32(25)31(35-27)22-13-14-29(39-2)23(19-22)21-36-15-17-37(18-16-36)28-11-7-8-12-30(28)40-3/h5-14,19,27,31,34-35H,4,15-18,20-21H2,1-3H3 INCHIAUX=BUPGXESRUZFQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110495 SCANS=8061 51.172958 2574.0 56.04998 12678.0 59.07045 3290.0 59.961361 2746.0 74.023987 751870.0 75.027382 3166.0 82.397903 2940.0 84.044197 3797.0 88.036507 2840.0 91.817863 2745.0 93.20298 3072.0 95.049431 14477.0 102.054932 2081528.0 103.051453 4753.0 103.058411 30155.0 116.238152 2787.0 117.069923 2914.0 118.065117 21497.0 120.080994 3852.0 120.27906 2983.0 127.538689 2682.0 130.065048 175171.0 131.069 3526.0 134.335953 2789.0 135.080124 3152.0 136.075928 12056.0 142.065903 3380.0 143.072525 32917.0 143.85939 2553.0 144.080521 38237.0 146.060226 17300.0 148.075531 116068.0 150.091309 80718.0 160.075256 14549.0 162.091843 5498.0 170.060379 12665.0 172.112137 14416.0 174.091263 101850.0 174.107651 5329.0 175.093719 3010.0 188.06926 3915.0 190.10968 33763.0 191.117661 117792.0 192.125443 20732.0 193.133957 5648.0 204.079636 10525.0 205.089218 3151.0 213.922958 4787.0 216.101715 206739.0 217.086365 4723.0 217.107697 6676.0 218.096634 5980.0 219.103729 11834.0 220.619736 37489.0 227.627716 217147.0 228.130096 24138.0 230.096039 82938.0 231.103806 249769.0 232.076782 34491.0 232.111023 41168.0 233.1194 3852.0 234.130493 37698.0 241.134354 23586.0 241.634995 5347.0 247.098831 547674.0 248.102249 41655.0 249.113922 4577.0 262.122284 817085.0 263.126343 62515.0 264.137817 113561.0 265.142334 6220.0 269.637482 3923.0 277.645203 3156.0 278.152252 31195.0 327.263702 3070.0 340.201385 232119.0 341.205933 16109.0 357.837158 3376.0 380.196106 23214.0 422.223083 11505.0 426.237946 20705.0 434.845001 3143.0 454.248199 947173.0 455.251282 121980.0 576.463013 3257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110496 PEPMASS=555.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-(4-methoxy-3-{[4-(2-methoxyphenyl)piperazinyl]methyl}phenyl)-1,2,3,4-t etrahydrobeta-carboline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(OC)c(CN3CCN(c4ccccc4OC)CC3)c2)N1 INCHI=InChI=1S/C33H38N4O4/c1-4-41-33(38)27-20-25-24-9-5-6-10-26(24)34-32(25)31(35-27)22-13-14-29(39-2)23(19-22)21-36-15-17-37(18-16-36)28-11-7-8-12-30(28)40-3/h5-14,19,27,31,34-35H,4,15-18,20-21H2,1-3H3 INCHIAUX=BUPGXESRUZFQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110496 SCANS=8062 59.20393 3171.0 71.987839 3315.0 86.355049 3460.0 95.049057 8499.0 102.054131 7233.0 105.069458 8169.0 121.064369 7847.0 130.064896 34927.0 135.080673 33273.0 136.075546 32393.0 137.219223 3678.0 142.064301 17668.0 144.080643 122299.0 148.062698 5561.0 148.075424 87320.0 150.091248 35057.0 150.203949 3790.0 157.976151 4148.0 160.074936 13757.0 162.090836 6621.0 163.085999 20610.0 169.075821 80985.0 170.059814 40823.0 172.197968 3710.0 174.09166 6793.0 182.059402 5767.0 185.06958 17536.0 190.110031 72199.0 191.117569 274486.0 192.064987 17975.0 192.124023 4352.0 195.055969 4083.0 195.372147 3723.0 200.068939 4809.0 204.064713 13620.0 213.065567 89462.0 216.101395 14804.0 217.088425 39822.0 218.097351 32422.0 219.1035 15884.0 220.093185 26886.0 230.096359 82731.0 231.103958 183401.0 232.074463 5890.0 232.113708 54496.0 233.082687 17896.0 234.128387 46099.0 241.096481 69359.0 243.11203 27407.0 244.11116 15573.0 246.088745 7679.0 246.113876 7289.0 247.098709 370596.0 248.106705 223398.0 248.136368 5167.0 250.122711 14249.0 257.10672 20438.0 258.114624 14699.0 259.122711 8942.0 260.106262 168128.0 261.115479 26437.0 262.122223 458706.0 263.116425 57542.0 264.137695 133589.0 272.106323 50492.0 273.113983 17332.0 274.110016 28201.0 275.117157 25313.0 276.124664 7122.0 285.103149 8388.0 286.219757 4055.0 287.117645 13711.0 288.098206 33430.0 289.132965 630600.0 290.111359 6421.0 290.142059 19490.0 291.113556 7208.0 291.148621 170701.0 317.128815 56771.0 318.110657 14147.0 319.143127 4982.0 323.177277 5911.0 334.139984 14188.0 335.137421 45076.0 346.144684 44524.0 361.155701 4528.0 362.162292 6604.0 363.169617 730858.0 365.184204 17183.0 381.175415 7660.0 395.163635 4892.0 454.24826 379723.0 555.295959 5852272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110497 PEPMASS=358.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCSCC)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C20H23NO3S/c1-4-24-20(23)18-13(3)21(10-11-25-5-2)19-15-9-7-6-8-14(15)17(22)12-16(18)19/h6-9,12,22H,4-5,10-11H2,1-3H3 INCHIAUX=ARKVAMJJCGXVMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110497 SCANS=8063 55.054821 12465.0 61.011162 471123.0 62.729771 3407.0 69.614479 3221.0 89.042198 5099024.0 90.04557 3972.0 91.038208 4167.0 121.324242 2827.0 128.609451 2924.0 132.867126 2679.0 152.508057 3144.0 153.776062 2645.0 162.133133 2922.0 165.260635 3235.0 168.004425 3110.0 185.472839 3454.0 222.090805 21389.0 250.086243 81311.0 296.128632 22065.0 312.105042 118878.0 316.451904 2696.0 358.146606 354790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110498 PEPMASS=357.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCSCC)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C20H23NO3S/c1-4-24-20(23)18-13(3)21(10-11-25-5-2)19-15-9-7-6-8-14(15)17(22)12-16(18)19/h6-9,12,22H,4-5,10-11H2,1-3H3 INCHIAUX=ARKVAMJJCGXVMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110498 SCANS=8064 52.75425 2735.0 55.05484 3471.0 61.011108 104916.0 74.482117 2844.0 74.509804 2726.0 79.854134 2557.0 82.427132 3166.0 89.042183 1385298.0 90.045853 56970.0 90.976852 12434.0 135.152084 2547.0 166.340881 2657.0 202.818298 2690.0 209.082962 21150.0 210.091263 50995.0 220.934357 4539.0 223.097122 3853.0 236.070023 4620.0 238.098038 4725.0 238.122665 54583.0 254.080917 26539.0 269.104675 17470.0 279.543732 3225.0 282.112335 138996.0 288.92218 13334.0 316.093201 12395.0 357.138855 1578744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110499 PEPMASS=356.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCSCC)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C20H23NO3S/c1-4-24-20(23)18-13(3)21(10-11-25-5-2)19-15-9-7-6-8-14(15)17(22)12-16(18)19/h6-9,12,22H,4-5,10-11H2,1-3H3 INCHIAUX=ARKVAMJJCGXVMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110499 SCANS=8065 51.981831 2337.0 54.061291 2664.0 76.170097 2337.0 82.433083 2352.0 84.990242 15926.0 104.329857 2270.0 136.265945 2943.0 151.996292 3100.0 152.978088 4843.0 157.90799 2365.0 194.062134 3931.0 195.069427 2338.0 198.58609 2535.0 219.986023 2819.0 238.05101 12253.0 239.059357 13356.0 267.090454 490712.0 268.098572 5773.0 348.067627 2273.0 355.982727 12904.0 356.133148 269116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110500 PEPMASS=443.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cinobufagin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4CC(O)CCC43C)C23OC13 INCHI=InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 INCHIAUX=SCULJPGYOQQXTK-OLRINKBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110500 SCANS=8066 53.03923 3677.0 55.01815 4112.0 67.054688 56647.0 69.070137 6675.0 73.952377 4515.0 79.054573 55352.0 81.070122 119377.0 83.049492 5782.0 83.085632 15847.0 83.378036 3327.0 83.517273 3733.0 91.054367 50949.0 93.070038 98953.0 95.049301 52375.0 95.085587 110259.0 97.028084 4294.0 97.100983 4335.0 105.069893 135832.0 107.048927 22505.0 107.085457 166333.0 109.028427 72202.0 109.06488 4718.0 109.101288 69487.0 117.069611 23238.0 119.085602 86278.0 121.028397 4772.0 121.064873 30237.0 121.101181 96218.0 123.044052 84965.0 123.080147 5840.0 123.1166 6871.0 125.022377 4029.0 125.095558 4287.0 128.062668 3471.0 129.069748 12952.0 131.085541 84979.0 133.06427 7692.0 133.101181 107299.0 135.044037 14154.0 135.080582 5128.0 135.116821 126623.0 137.05954 7488.0 137.095764 4908.0 139.038956 14652.0 141.070862 6320.0 143.085358 63925.0 145.064713 7395.0 145.101242 98609.0 147.044388 8125.0 147.080536 22343.0 147.116699 97612.0 149.02298 29548.0 149.05983 39259.0 149.095474 4925.0 149.132431 58148.0 151.038879 241522.0 151.075272 4821.0 153.054733 14629.0 153.069534 3331.0 155.08519 26492.0 156.091339 3279.0 157.064774 49695.0 157.101135 57181.0 159.080704 29098.0 159.116867 131749.0 161.059631 21051.0 161.096268 4422.0 161.132248 75121.0 163.038651 67039.0 165.054489 12712.0 167.03392 28206.0 167.084702 5537.0 169.049164 5647.0 169.101303 29812.0 171.080887 27199.0 171.116577 34852.0 173.060181 16906.0 173.095901 13580.0 173.132202 57095.0 175.075256 55913.0 175.111893 4677.0 175.147415 27043.0 177.05455 50821.0 179.070236 15849.0 181.100647 28197.0 183.080139 30211.0 183.116867 37442.0 185.059708 5373.0 185.095978 18143.0 185.132217 34069.0 187.074997 16313.0 187.147919 285247.0 189.09169 4371.0 189.163345 12813.0 191.070068 14235.0 193.101059 15591.0 195.081863 3668.0 195.117493 28498.0 197.096603 19509.0 197.132507 23088.0 199.075165 22191.0 199.112869 11628.0 199.148285 28811.0 201.090775 29247.0 201.126465 5588.0 201.163086 6658.0 203.070511 27216.0 203.106216 4121.0 203.144989 6644.0 203.179276 144870.0 205.084381 4165.0 205.158844 37741.0 207.118286 6669.0 209.096146 26871.0 209.132401 20933.0 211.074692 4025.0 211.110855 27168.0 211.148102 22394.0 213.090408 15325.0 213.127502 7578.0 213.163712 44485.0 214.171036 13293.0 215.070389 5322.0 215.106567 18198.0 215.144012 5705.0 215.179291 173499.0 217.085724 6365.0 217.194809 5704.0 221.095718 5149.0 221.132233 5935.0 223.111832 18231.0 223.148697 7539.0 225.091385 5138.0 225.127014 6131.0 225.163437 7430.0 227.10704 34225.0 227.179611 17931.0 229.085205 4140.0 229.121841 7888.0 231.174927 3762.0 233.189651 15037.0 235.110123 5963.0 235.147903 4346.0 237.09053 14799.0 237.122971 11071.0 237.163589 14157.0 239.107056 36679.0 239.178696 6176.0 241.122162 20633.0 243.101379 4846.0 243.173813 5038.0 251.106369 13369.0 251.17804 51798.0 252.186447 5188.0 253.122269 14431.0 253.194565 28447.0 255.101196 16410.0 255.137924 14875.0 255.170822 3794.0 257.116699 49775.0 263.141663 4725.0 265.121613 13763.0 267.137604 5186.0 269.189667 40173.0 270.195099 3962.0 271.132599 7430.0 277.159546 4788.0 277.195221 13100.0 279.136108 4295.0 279.210663 5469.0 283.133209 17141.0 283.167908 5731.0 291.138489 6658.0 291.210449 13593.0 295.167389 6536.0 301.194916 15567.0 305.188293 8138.0 309.15033 4222.0 309.216583 5201.0 319.20517 54645.0 321.182709 6344.0 321.220276 7626.0 323.162079 5519.0 323.198486 35258.0 329.189758 17335.0 337.216644 68474.0 347.199707 173925.0 355.225037 16826.0 365.210541 533363.0 383.220856 112173.0 401.232056 123699.0 425.231995 21813.0 443.242249 4392079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110501 PEPMASS=465.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cinobufagin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4CC(O)CCC43C)C23OC13 INCHI=InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 INCHIAUX=SCULJPGYOQQXTK-OLRINKBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110501 SCANS=8067 63.388081 2759.0 66.738823 3566.0 73.954033 2925.0 157.964569 3283.0 283.520569 2889.0 337.543793 3478.0 465.224304 2930885.0 483.234924 299813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110502 PEPMASS=477.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cinobufagin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4CC(O)CCC43C)C23OC13 INCHI=InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 INCHIAUX=SCULJPGYOQQXTK-OLRINKBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110502 SCANS=8068 54.135872 2144.0 131.958389 2391.0 195.648621 2230.0 234.788651 2840.0 477.206665 4390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110503 PEPMASS=457.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-4-methylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc(OCC(=O)c3ccc(C)cc3)c3c(C)cc(=O)oc3c2)cc1 INCHI=InChI=1S/C28H24O6/c1-17-4-8-20(9-5-17)23(29)15-32-22-13-25(28-19(3)12-27(31)34-26(28)14-22)33-16-24(30)21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3 INCHIAUX=YYXLEPIRHVHMCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110503 SCANS=8069 60.152069 3468.0 62.265579 3789.0 64.812607 3670.0 65.039047 8653.0 73.962303 4134.0 79.054497 32339.0 91.054291 54955.0 92.062202 25224.0 103.054131 15054.0 104.301048 3571.0 105.07 1068524.0 109.028397 7985.0 109.065048 15866.0 117.069977 31357.0 117.445831 4035.0 119.049278 2003964.0 120.052544 4709.0 121.34256 3864.0 129.069748 6854.0 131.085724 8939.0 133.064865 203422.0 133.699799 3719.0 134.072678 158970.0 151.039398 4573.0 161.111359 3716.0 163.039337 14166.0 176.046677 5029.0 177.054733 8547.0 179.034149 6155.0 183.11702 5443.0 185.059631 6894.0 187.03833 4042.0 189.054428 3909.0 191.033524 5230.0 192.041306 37433.0 193.048935 19230.0 193.101227 5488.0 195.117279 5321.0 197.096603 7202.0 199.07515 4078.0 203.034958 13500.0 204.04184 4036.0 205.0495 234545.0 207.028275 6017.0 208.036972 38301.0 211.11203 15051.0 221.09465 7665.0 225.091141 15188.0 237.090485 6818.0 239.106659 19463.0 247.099014 4701.0 249.091171 31367.0 251.106659 7507.0 253.087341 4567.0 263.072479 4440.0 265.084351 4079.0 266.092346 7372.0 277.085632 68356.0 278.092224 15396.0 279.101685 32956.0 281.08136 4518.0 282.088654 4734.0 291.097168 5544.0 295.096832 30917.0 305.08078 210143.0 306.089233 41907.0 307.095398 38601.0 319.09668 18924.0 323.091248 36340.0 324.099335 163514.0 325.106995 246245.0 328.016266 34296.0 329.010956 25388.0 337.108582 34064.0 353.997375 4589.0 354.993805 5299.0 372.007507 21126.0 373.001801 34597.0 388.035614 15190.0 400.02652 8121.0 401.033051 5886.0 439.153839 85729.0 454.648224 7180.0 457.16452 10880397.0 459.702759 8245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110504 PEPMASS=479.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-4-methylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc(OCC(=O)c3ccc(C)cc3)c3c(C)cc(=O)oc3c2)cc1 INCHI=InChI=1S/C28H24O6/c1-17-4-8-20(9-5-17)23(29)15-32-22-13-25(28-19(3)12-27(31)34-26(28)14-22)33-16-24(30)21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3 INCHIAUX=YYXLEPIRHVHMCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110504 SCANS=8070 57.385269 3203.0 59.88179 3461.0 67.275093 3022.0 92.393471 3904.0 213.119186 3686.0 227.032288 6399.0 346.081604 5701.0 461.257782 3597.0 479.14679 8051816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110505 PEPMASS=501.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-4-methylchromen-2-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc(OCC(=O)c3ccc(C)cc3)c3c(C)cc(=O)oc3c2)cc1 INCHI=InChI=1S/C28H24O6/c1-17-4-8-20(9-5-17)23(29)15-32-22-13-25(28-19(3)12-27(31)34-26(28)14-22)33-16-24(30)21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3 INCHIAUX=YYXLEPIRHVHMCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110505 SCANS=8071 94.771797 2709.0 101.240868 2348.0 104.303528 2618.0 135.045212 45556.0 136.241669 3135.0 167.114883 2790.0 167.781448 2664.0 168.989517 5235.0 178.321747 2829.0 201.020065 10806.0 203.035767 19705.0 213.020538 9792.0 279.1026 5467.0 280.983337 3471.0 289.087341 14101.0 291.102936 6051.0 293.082733 12242.0 294.090393 3319.0 301.089081 21098.0 303.066437 39668.0 304.074677 39162.0 304.98053 2775.0 305.082672 32610.0 307.098206 12797.0 317.082367 11445.0 318.088837 11349.0 319.097198 55933.0 323.089417 3216.0 328.985016 4303.0 335.093964 11711.0 364.983704 4372.0 394.974518 12287.0 405.57135 3054.0 409.144653 32603.0 414.978699 4525.0 416.97876 23093.0 419.126862 24377.0 427.151184 19951.0 432.972931 3084.0 436.983856 5309.0 437.139404 129232.0 440.976318 12498.0 452.984314 2791.0 455.150269 289667.0 460.968597 18268.0 480.975433 31224.0 500.979706 157615.0 548.972534 2846.0 584.245117 2822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110506 PEPMASS=455.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-4-methylchromen-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc(OCC(=O)c3ccc(C)cc3)c3c(C)cc(=O)oc3c2)cc1 INCHI=InChI=1S/C28H24O6/c1-17-4-8-20(9-5-17)23(29)15-32-22-13-25(28-19(3)12-27(31)34-26(28)14-22)33-16-24(30)21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3 INCHIAUX=YYXLEPIRHVHMCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110506 SCANS=8072 92.396568 3499.0 104.309303 4361.0 118.683647 3428.0 118.992447 7825.0 126.159439 2914.0 133.066071 6953.0 135.045258 453785.0 158.004745 3919.0 159.045853 4989.0 161.02417 13536.0 175.039993 30051.0 176.011551 6266.0 177.019775 6596.0 185.02536 4899.0 188.048035 3392.0 189.019485 40774.0 191.035049 28161.0 199.039917 19156.0 201.019669 84520.0 203.035126 315675.0 205.0513 7434.0 206.022461 12177.0 213.019394 103737.0 215.034714 4249.0 228.043015 5104.0 231.030365 16823.0 242.987656 4174.0 247.114273 6803.0 248.084854 3547.0 254.985275 22794.0 261.092804 16903.0 263.072876 4279.0 263.107788 5682.0 265.08728 6524.0 266.095276 7701.0 273.09256 3913.0 275.072083 33260.0 275.108154 23297.0 276.079193 52790.0 277.086792 27675.0 278.096405 4942.0 279.068451 7361.0 279.102386 87049.0 288.08017 3590.0 289.087067 108366.0 291.067169 13015.0 291.102905 64289.0 292.075562 3708.0 293.081818 117439.0 294.089294 62490.0 301.087006 154782.0 303.066132 276109.0 304.074036 287068.0 304.984314 13897.0 305.082001 232917.0 306.089691 4061.0 307.097412 93147.0 316.07431 13675.0 317.081726 114550.0 318.08963 73260.0 319.097443 453229.0 321.076111 48464.0 322.085114 133183.0 323.092377 6745.0 333.076965 12323.0 335.092773 60359.0 336.062439 14542.0 336.101959 21010.0 346.08429 5676.0 366.981079 3688.0 379.138855 3929.0 381.149261 13581.0 385.977875 4164.0 391.132782 6150.0 394.972137 6368.0 399.158966 11542.0 407.12854 25607.0 409.144653 178866.0 414.979492 16901.0 419.128967 121480.0 425.139404 14426.0 427.092651 5186.0 427.154846 100385.0 434.98407 13207.0 437.139374 566326.0 451.123138 4088.0 454.975708 217657.0 455.150116 962135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110507 PEPMASS=288.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=galanthamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110507 SCANS=8073 55.018391 57371.0 56.050011 9567.0 58.06559 747017.0 69.122208 4384.0 72.081047 26517.0 80.049759 8045.0 81.070137 5274.0 91.054207 8013.0 93.069717 34491.0 94.065231 29782.0 104.490883 5193.0 109.06459 41133.0 121.064537 6177.0 124.576599 5156.0 132.080688 26918.0 133.088806 41658.0 134.096893 8372.0 135.080109 24908.0 137.05986 74530.0 143.085358 9461.0 143.760941 5013.0 146.151321 4563.0 151.075424 18683.0 151.098938 112270.0 155.084869 4876.0 159.080322 20781.0 161.095825 58184.0 162.067169 8306.0 163.074554 6634.0 166.075928 6518.0 167.084793 23173.0 171.080383 42009.0 175.075485 91469.0 175.111694 50814.0 179.085297 84692.0 181.064545 9713.0 181.100967 104085.0 182.07222 61526.0 185.09581 56115.0 187.074997 20721.0 188.082077 8636.0 189.091019 66596.0 191.085617 38170.0 193.10025 8914.0 194.072708 11619.0 197.063187 9188.0 197.095901 249028.0 198.067307 352346.0 199.075455 154456.0 201.090637 10593.0 203.106689 229576.0 207.080322 60533.0 209.09581 428053.0 210.067261 41160.0 210.125885 8993.0 211.073822 6290.0 211.111969 5880.0 211.822876 6830.0 213.090775 3587552.0 216.078049 8404.0 216.10022 9577.0 221.095779 28003.0 223.099731 9994.0 224.08313 7741.0 225.090714 1059453.0 226.098755 9474.0 227.106979 50963.0 229.086746 20989.0 230.11824 5435.0 231.101273 2580380.0 238.122208 27369.0 239.1064 42536.0 239.130249 7458.0 241.121689 38052.0 242.0923 27583.0 245.115189 34965.0 253.120834 20930.0 254.118454 8965.0 255.125031 97157.0 257.117249 89056.0 270.148376 1543873.0 273.135559 9241.0 288.158936 14565675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110508 PEPMASS=310.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=galanthamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110508 SCANS=8074 56.694511 2832.0 57.270901 2775.0 60.433811 2749.0 76.582672 3579.0 82.10099 2873.0 92.371323 3396.0 98.708214 2992.0 136.200333 3866.0 210.109604 5377.0 256.496155 3699.0 277.296936 3751.0 286.919891 27880.0 295.116913 15118.0 310.140625 7201857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110509 PEPMASS=339.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(acetylamino)-N-benzylprop-2-enami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccc2c(c1)OCO2)C(O)=NCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c1-13(22)21-16(19(23)20-11-14-5-3-2-4-6-14)9-15-7-8-17-18(10-15)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)(H,21,22)/b16-9+ INCHIAUX=BDWXGEIHUXSMQS-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110509 SCANS=8075 56.92189 2521.0 65.039207 4474.0 65.940033 2864.0 73.952904 2974.0 82.399261 3544.0 91.054466 1111084.0 92.37867 3721.0 104.049507 3074.0 108.080841 1332463.0 132.044556 29325.0 135.044617 3368.0 147.044022 27125.0 160.039215 20057.0 162.055023 929517.0 164.070358 32026.0 174.055145 19580.0 177.054657 145520.0 190.04982 52858.0 204.065384 33865.0 206.080841 20035.0 232.06041 1919340.0 252.101257 5867.0 257.862274 3035.0 273.80368 3326.0 285.967316 2963.0 297.122986 55381.0 315.884491 12573.0 339.135315 34433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110510 PEPMASS=337.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(acetylamino)-N-benzylprop-2-enami de CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccc2c(c1)OCO2)C(O)=NCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c1-13(22)21-16(19(23)20-11-14-5-3-2-4-6-14)9-15-7-8-17-18(10-15)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)(H,21,22)/b16-9+ INCHIAUX=BDWXGEIHUXSMQS-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110510 SCANS=8076 50.807941 3072.0 50.93544 2677.0 58.029339 2441.0 66.117973 2856.0 73.955101 2604.0 74.407448 2993.0 93.033974 5138.0 103.679817 2691.0 106.041893 2921.0 107.049713 16300.0 121.029243 3521.0 121.221382 3425.0 130.029602 14955.0 130.066086 3372.0 131.037689 67433.0 132.034973 3018.0 132.045364 73619.0 133.028183 3932.0 133.052963 5721.0 134.037186 35761.0 134.060852 26044.0 135.044037 15282.0 144.044907 3672.0 145.029297 4203.0 147.044159 4737.0 148.040283 5358.0 148.053024 79105.0 148.076569 153101.0 149.060715 62570.0 149.991226 2908.0 151.039429 3960.0 157.076584 3583.0 158.024521 20149.0 159.056213 253014.0 160.040298 314773.0 162.055878 100983.0 176.071304 4029.0 177.055573 538164.0 199.051163 16911.0 200.058777 30420.0 200.88118 6711.0 204.065796 18415.0 207.761993 2924.0 213.066711 3104.0 228.053345 15779.0 230.044189 3587.0 232.984406 6291.0 263.120667 3742.0 268.868988 14894.0 275.082794 14809.0 276.090546 12354.0 289.096283 5891.0 290.071716 4718.0 290.10614 108348.0 291.114258 39890.0 294.752441 2739.0 295.108643 1494032.0 304.083588 24581.0 316.983704 3208.0 319.108612 752878.0 321.087769 12210.0 335.500916 3159.0 337.119507 1737226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110511 PEPMASS=361.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(acetylamino)-N-benzylprop-2-enami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccc2c(c1)OCO2)C(O)=NCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c1-13(22)21-16(19(23)20-11-14-5-3-2-4-6-14)9-15-7-8-17-18(10-15)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)(H,21,22)/b16-9+ INCHIAUX=BDWXGEIHUXSMQS-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110511 SCANS=8077 50.287861 2629.0 50.6726 2479.0 72.615143 2714.0 80.025627 2839.0 91.054459 3843.0 122.061157 3060.0 130.85202 3621.0 159.065765 6168.0 229.110779 3076.0 236.321869 3184.0 254.042435 3744.0 359.34964 5084.0 361.115723 6032397.0 362.896393 4139.0 380.011261 3418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110512 PEPMASS=383.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(acetylamino)-N-benzylprop-2-enami de CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccc2c(c1)OCO2)C(O)=NCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c1-13(22)21-16(19(23)20-11-14-5-3-2-4-6-14)9-15-7-8-17-18(10-15)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)(H,21,22)/b16-9+ INCHIAUX=BDWXGEIHUXSMQS-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110512 SCANS=8078 51.677189 2151.0 51.92535 2111.0 61.400291 2222.0 73.952232 2665.0 75.876503 2318.0 82.396233 2885.0 92.374451 2540.0 107.099297 2460.0 121.939194 2099.0 159.056503 5066.0 160.041016 9227.0 162.056122 3051.0 177.05574 11339.0 246.112503 2398.0 295.108582 32234.0 303.744141 2223.0 319.109833 15085.0 337.119324 154666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110513 PEPMASS=427.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C(O)=NC(c2cc(Br)c(O)c(OC)c2)C(C(=O)OC(C)C)=C1C INCHI=InChI=1S/C18H23BrN2O5/c1-6-21-10(4)14(17(23)26-9(2)3)15(20-18(21)24)11-7-12(19)16(22)13(8-11)25-5/h7-9,15,22H,6H2,1-5H3,(H,20,24) INCHIAUX=HHRAUDJHICQYBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110513 SCANS=8079 62.98711 2948.0 69.333359 3117.0 70.065483 737230.0 70.943077 2936.0 84.044434 5122.0 88.075783 5950.0 89.07119 38955.0 92.371513 3399.0 104.277283 3355.0 112.075447 49789.0 114.054878 90721.0 122.060127 22047.0 130.085892 4819.0 140.070526 28430.0 150.543991 3090.0 155.044815 46721.0 156.101913 4716.0 172.133896 3872.0 174.067581 13338.0 176.046188 5310.0 183.076172 211322.0 192.215317 2976.0 214.970276 6355.0 217.073135 19281.0 218.057373 18913.0 219.086761 4109.0 225.123077 90268.0 228.9487 4783.0 228.960739 3979.0 228.985703 80333.0 230.965103 20916.0 240.98465 13131.0 245.102982 13974.0 252.985565 61584.0 254.964478 75783.0 255.961136 23696.0 267.995911 72786.0 273.011475 4195.0 278.964081 49270.0 280.979248 7110.0 295.991974 102399.0 296.027557 19826.0 296.974915 159232.0 297.013306 5307.0 298.006805 3446.0 298.042603 5712.0 314.001282 48941.0 324.022247 272656.0 342.032867 824484.0 356.046906 24834.0 356.988556 3714.0 358.380859 3177.0 367.027527 13857.0 384.07959 873284.0 385.038696 99436.0 427.085358 3119043.0 468.111328 52287.0 476.648956 3895.0 721.490173 4058.0 872.246887 3527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110514 PEPMASS=853.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C(O)=NC(c2cc(Br)c(O)c(OC)c2)C(C(=O)OC(C)C)=C1C INCHI=InChI=1S/C18H23BrN2O5/c1-6-21-10(4)14(17(23)26-9(2)3)15(20-18(21)24)11-7-12(19)16(22)13(8-11)25-5/h7-9,15,22H,6H2,1-5H3,(H,20,24) INCHIAUX=HHRAUDJHICQYBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110514 SCANS=8080 130.086182 194503.0 140.070709 7070.0 155.044815 10457.0 156.065308 84228.0 172.132935 459404.0 183.076157 70502.0 198.112183 33419.0 225.123444 36036.0 228.985687 18865.0 252.98584 21194.0 254.964005 7905.0 255.959778 559193.0 266.858795 4016.0 267.995941 17253.0 270.011627 20518.0 278.965057 8534.0 295.990814 22839.0 296.025848 5067.0 296.975159 34533.0 314.00293 9767.0 324.02179 115452.0 341.052368 4669.0 342.032806 297401.0 367.026031 5854.0 384.079834 115958.0 385.039734 34807.0 427.085541 3253601.0 467.050049 4370.0 468.109283 8603.0 574.311951 4125.0 652.999939 4674.0 1595.140869 5284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110515 PEPMASS=425.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C(O)=NC(c2cc(Br)c(O)c(OC)c2)C(C(=O)OC(C)C)=C1C INCHI=InChI=1S/C18H23BrN2O5/c1-6-21-10(4)14(17(23)26-9(2)3)15(20-18(21)24)11-7-12(19)16(22)13(8-11)25-5/h7-9,15,22H,6H2,1-5H3,(H,20,24) INCHIAUX=HHRAUDJHICQYBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110515 SCANS=8081 61.093281 2580.0 65.303833 2513.0 71.276314 2440.0 76.805847 2454.0 78.918571 110931.0 82.402603 2973.0 112.985519 12339.0 113.415298 2556.0 136.919205 2509.0 157.978622 2715.0 185.932098 5240.0 241.982956 10545.0 281.005554 4254.0 296.02887 16601.0 306.987 3542.0 322.010468 8763.0 367.04245 91096.0 382.066071 516425.0 424.972748 11424.0 424.992889 14452.0 425.071716 403132.0 511.710083 2777.0 844.713135 2674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110516 PEPMASS=316.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[(3-hydroxypropyl)amino]sulfonyl}-4-methoxyphenyl)prop-2-enoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCO INCHI=InChI=1S/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/b6-4+ INCHIAUX=AFLPWHOCBJZSFL-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110516 SCANS=8082 51.906029 3050.0 53.039108 14826.0 55.01836 13917.0 56.049969 222334.0 57.057899 16599.0 58.065601 602183.0 59.69664 3174.0 65.03891 5766.0 67.054543 24182.0 68.997551 5927.0 70.962097 3208.0 72.0448 8121.0 73.112343 3821.0 74.060333 31811.0 77.039093 14098.0 79.054497 107761.0 81.03373 4602.0 91.054352 147933.0 93.03373 14408.0 93.069901 50884.0 95.049217 21001.0 103.054192 491705.0 105.033501 32260.0 105.069847 490225.0 107.049057 57632.0 107.351997 3064.0 109.001129 3022.0 109.065002 5927.0 109.990623 16350.0 111.044113 4759.0 115.054153 12513.0 119.049072 53526.0 121.064728 119916.0 123.04393 26263.0 128.062286 5406.0 129.033463 4148.0 131.049057 389081.0 133.028397 8089.0 133.064514 59399.0 135.080856 4727.0 137.060013 5695.0 138.021835 52133.0 141.460846 3326.0 143.084641 3989.0 147.043839 160579.0 149.059708 118566.0 151.021179 16480.0 157.039642 4375.0 159.043945 102580.0 160.052414 5576.0 161.025238 24603.0 161.059601 504748.0 162.030701 47835.0 164.999313 4283.0 165.054672 72325.0 171.080124 27216.0 175.050201 140578.0 176.046661 15499.0 177.054489 629999.0 178.063171 8019.0 179.016296 33436.0 179.070129 413505.0 180.024292 14423.0 192.995438 4886.0 193.049332 221319.0 195.010635 6650.0 197.026413 7678.0 201.090485 7798.0 209.026871 4822.0 211.006012 13095.0 216.102722 4122.0 217.085526 5962.0 218.093964 61691.0 219.10141 29340.0 223.006012 4998.0 225.021378 102996.0 234.11264 20970.0 235.096268 6233.0 240.032013 37234.0 241.016052 369713.0 250.053055 5537.0 252.032364 64422.0 252.067627 15104.0 253.052826 8043.0 254.084061 4344.0 259.026794 1601795.0 270.042664 1324181.0 272.09552 17197.0 277.037354 15007.0 280.063568 189327.0 290.329712 3650.0 298.073944 3074716.0 299.057312 8240.0 300.053101 21315.0 316.08432 1338639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110517 PEPMASS=314.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[(3-hydroxypropyl)amino]sulfonyl}-4-methoxyphenyl)prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCO INCHI=InChI=1S/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/b6-4+ INCHIAUX=AFLPWHOCBJZSFL-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110517 SCANS=8083 62.09211 3254.0 63.962051 180023.0 64.969856 210889.0 79.95723 27882.0 79.980621 15110.0 79.994621 3086.0 80.964417 3645.0 82.446617 3175.0 103.055191 3327.0 105.99678 64403.0 109.433823 3143.0 117.070923 33196.0 118.065987 18263.0 119.04998 45509.0 120.01226 16576.0 121.028954 4683.0 131.04982 6479.0 133.05304 50962.0 133.065704 17812.0 134.026306 5461.0 134.037247 93459.0 136.288483 3033.0 138.022766 4796.0 144.04599 3262.0 144.081818 82488.0 146.060715 6485.0 147.04451 4703.0 147.182358 2884.0 148.076675 3165.0 148.640823 2914.0 149.059998 2716.0 156.082626 3819.0 161.059814 3595.0 167.017242 209854.0 180.011856 18024.0 182.028442 42346.0 183.01236 51216.0 188.071396 4172.0 197.027557 59105.0 208.0439 455499.0 210.023361 28150.0 211.007004 12952.0 212.038849 303093.0 220.043854 5957.0 238.054626 109948.0 240.071213 3702.0 252.033676 298732.0 254.011246 3904.0 264.033112 24559.0 268.066803 23156.0 270.080658 657604.0 282.044128 198086.0 282.079559 5627.0 314.070587 3395577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110518 PEPMASS=338.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[(3-hydroxypropyl)amino]sulfonyl}-4-methoxyphenyl)prop-2-enoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCO INCHI=InChI=1S/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/b6-4+ INCHIAUX=AFLPWHOCBJZSFL-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110518 SCANS=8084 55.713921 2949.0 72.848991 2839.0 99.263779 3140.0 336.465302 4774.0 338.066254 5130440.0 339.679199 3241.0 356.077301 6338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110519 PEPMASS=360.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[(3-hydroxypropyl)amino]sulfonyl}-4-methoxyphenyl)prop-2-enoic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCO INCHI=InChI=1S/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/b6-4+ INCHIAUX=AFLPWHOCBJZSFL-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110519 SCANS=8085 63.961979 5895.0 64.969933 11370.0 85.531357 2613.0 104.347412 3165.0 104.355164 2304.0 105.996582 4729.0 144.081329 7443.0 162.202148 2574.0 167.017365 15940.0 197.028427 3976.0 199.910995 2636.0 208.043701 46586.0 212.038605 15529.0 217.242599 2705.0 233.879211 10338.0 238.05394 9816.0 252.034317 22715.0 260.373444 2654.0 270.080414 47286.0 282.043945 16190.0 291.884277 28673.0 314.070343 670370.0 632.314697 2972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110520 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dinoprost CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110520 SCANS=8086 57.294491 2013.0 60.546719 2583.0 66.609009 2005.0 73.357132 2148.0 75.228088 2355.0 102.840492 2319.0 104.300217 2347.0 116.376442 2231.0 118.326332 2209.0 157.995407 3001.0 185.421814 2601.0 193.122742 2478.0 193.158401 2617.0 216.922607 4088.0 247.206497 3603.0 291.196259 3175.0 309.206696 28447.0 335.223145 3792.0 353.233093 242350.0 370.871155 4688.0 546.003113 2529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110521 PEPMASS=377.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dinoprost CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110521 SCANS=8087 52.337711 2625.0 61.329861 2504.0 68.145866 3126.0 152.93219 2568.0 210.066071 3359.0 315.191467 3805.0 341.208405 5616.0 359.218506 128710.0 377.229126 3696537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110522 PEPMASS=337.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dinoprost CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110522 SCANS=8088 54.704159 2594.0 55.05481 13767.0 57.07032 28963.0 59.049622 6064.0 65.169144 2838.0 66.743668 2635.0 67.054611 47911.0 69.070297 17215.0 71.049553 4143.0 71.085876 5379.0 79.054482 35571.0 81.070007 41416.0 83.049469 6060.0 83.085907 5609.0 85.065193 4075.0 85.10141 24308.0 87.044189 81470.0 91.054314 33219.0 93.069893 33249.0 93.295563 2812.0 95.085411 37936.0 97.064552 13035.0 97.101097 11155.0 99.043777 5834.0 99.080467 3942.0 99.27301 3228.0 101.059723 5538.0 105.069717 34160.0 107.085648 21881.0 109.064163 4209.0 109.101044 13630.0 111.043747 3710.0 113.096046 17395.0 115.038872 78378.0 117.069839 38426.0 119.085274 37194.0 121.065018 5411.0 121.100899 41965.0 123.116447 20347.0 125.059593 5064.0 127.111687 3877.0 129.069824 27076.0 131.085403 44967.0 133.049377 3965.0 133.064545 12245.0 133.101105 35166.0 135.080688 4863.0 135.116898 21695.0 137.132309 10558.0 141.069687 4145.0 143.085175 33354.0 145.101135 38594.0 147.080338 17534.0 147.116867 29739.0 149.096222 15049.0 149.132507 15252.0 155.085098 6530.0 157.101074 43055.0 159.0793 3902.0 159.116455 22939.0 161.095673 25016.0 161.131958 14930.0 163.111771 3928.0 163.147812 6761.0 167.085922 6727.0 167.10585 5706.0 169.101807 23011.0 171.116608 57937.0 173.095963 14707.0 173.132339 22470.0 175.076111 3076.0 175.111725 33791.0 175.147858 19113.0 177.091629 3601.0 179.106781 5466.0 181.101135 10547.0 181.121597 4435.0 183.116821 11444.0 185.096313 36271.0 185.132568 25246.0 187.111908 49302.0 187.147797 19767.0 189.127182 19305.0 189.163116 13015.0 191.106186 13285.0 191.14209 4541.0 193.121475 5526.0 195.11734 4690.0 195.137863 3118.0 199.111359 34265.0 199.147766 13039.0 201.126862 16596.0 201.163254 5616.0 203.106827 35035.0 203.142181 12226.0 203.179184 28324.0 205.121979 59448.0 205.195114 26495.0 207.137192 6891.0 209.13205 11618.0 213.126373 12997.0 213.164124 12548.0 215.143616 4780.0 215.178131 11552.0 217.12291 22704.0 217.15715 19186.0 219.138626 23058.0 219.173355 4530.0 221.115677 5559.0 221.152573 3745.0 223.168808 6467.0 227.142303 10501.0 227.177643 4170.0 229.194733 16873.0 231.137589 16606.0 231.210068 4510.0 235.168915 13277.0 239.179001 18220.0 241.170502 2591.0 241.195404 35604.0 245.154449 4102.0 245.187988 3672.0 247.204895 17598.0 255.177383 6471.0 255.209717 39185.0 257.189819 55868.0 259.173035 7108.0 259.20517 56830.0 263.199493 26385.0 265.192291 19706.0 265.219055 83393.0 271.203644 3059.0 273.188416 5288.0 273.220734 45666.0 275.200378 47130.0 277.215118 47095.0 283.204926 165523.0 291.231171 34268.0 293.210236 12210.0 301.215454 681610.0 319.225922 416266.0 329.065765 3656.0 337.236267 480637.0 356.454163 2756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110523 PEPMASS=707.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dinoprost CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110523 SCANS=8089 60.863289 3346.0 72.982788 4665.0 88.252457 2875.0 92.388977 4929.0 104.299637 4316.0 111.081062 5447.0 113.096489 3727.0 118.670013 3382.0 128.23735 3777.0 137.92308 3079.0 141.524368 3238.0 165.127884 6836.0 171.102386 13596.0 173.133591 3687.0 191.144714 3433.0 193.123077 34259.0 193.15863 6739.0 209.117844 17853.0 221.117447 5136.0 247.206131 25222.0 255.211578 4314.0 263.202148 5979.0 273.221405 6622.0 291.195709 32147.0 299.201843 5595.0 309.207153 77095.0 317.213348 13673.0 335.221954 4824.0 353.233032 1358631.0 466.229431 3769.0 506.858917 3235.0 508.995667 3196.0 614.618469 4410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110524 PEPMASS=554.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-iodo-2-methylphenyl)-2-[(phenylmethoxy)carbonylamino]propana mide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(I)ccc1NC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C26H24IN3O3/c1-17-13-20(27)11-12-22(17)29-25(31)24(14-19-15-28-23-10-6-5-9-21(19)23)30-26(32)33-16-18-7-3-2-4-8-18/h2-13,15,24,28H,14,16H2,1H3,(H,29,31)(H,30,32) INCHIAUX=WYYVSIHMUONIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110524 SCANS=8090 51.752941 3102.0 65.038872 15702.0 66.241318 3930.0 89.45269 3538.0 91.054253 1093822.0 104.276817 5765.0 106.06517 5916.0 107.072838 22475.0 109.964012 3606.0 115.05397 24342.0 117.057404 5761.0 117.069679 31792.0 119.031273 4080.0 126.170776 4537.0 129.068771 4999.0 130.064926 533361.0 131.072754 45401.0 132.080582 117026.0 134.083649 8825.0 141.628677 3513.0 142.06485 32835.0 143.073135 4855.0 144.080566 57082.0 145.287033 3243.0 154.064316 6076.0 156.080643 8302.0 158.083588 443548.0 159.09137 580843.0 160.075134 14581.0 163.048477 4443.0 163.442383 3296.0 170.059494 81021.0 171.091675 25119.0 182.060318 15154.0 182.09523 6667.0 185.070663 7075.0 197.11937 138487.0 203.081879 5526.0 205.088058 7052.0 206.096024 684621.0 207.104034 50938.0 208.111115 14489.0 218.095856 72028.0 220.111557 1320104.0 222.127167 385837.0 231.961624 22399.0 232.111496 285099.0 233.976791 198411.0 234.127258 78027.0 243.076599 6372.0 245.976944 16309.0 249.13797 1615754.0 257.976654 32623.0 259.122833 26425.0 259.95578 15906.0 260.106506 116925.0 260.134979 4697.0 268.241608 4572.0 271.956482 15623.0 275.117615 16694.0 277.132874 170067.0 284.987579 16315.0 285.971832 20338.0 288.124329 6224.0 293.127594 20083.0 321.122406 290283.0 324.023376 26634.0 337.170227 15213.0 338.176239 4990.0 348.888245 3990.0 364.0159 25587.0 365.16452 16859.0 366.171204 164604.0 379.02951 19349.0 382.188599 5626.0 401.015991 8653.0 415.030273 32344.0 427.186035 22483.0 465.081055 21270.0 493.075836 955469.0 510.10257 1704940.0 554.092163 206293.0 554.190002 4988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110525 PEPMASS=552.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-iodo-2-methylphenyl)-2-[(phenylmethoxy)carbonylamino]propana mide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(I)ccc1NC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C26H24IN3O3/c1-17-13-20(27)11-12-22(17)29-25(31)24(14-19-15-28-23-10-6-5-9-21(19)23)30-26(32)33-16-18-7-3-2-4-8-18/h2-13,15,24,28H,14,16H2,1H3,(H,29,31)(H,30,32) INCHIAUX=WYYVSIHMUONIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110525 SCANS=8091 56.83292 3406.0 62.933609 2524.0 89.255943 2539.0 105.571098 3360.0 110.188004 2521.0 118.663971 3248.0 126.905037 290948.0 142.066284 105406.0 168.030182 5534.0 168.045517 123812.0 185.072266 5109.0 211.050201 4729.0 231.963684 11031.0 264.01062 3304.0 286.969116 7048.0 291.916595 3364.0 313.95639 55617.0 314.963776 114201.0 326.962646 3045.0 361.440216 3309.0 373.022827 4380.0 401.015259 108475.0 444.021423 1099663.0 463.397217 3426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110526 PEPMASS=576.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-iodo-2-methylphenyl)-2-[(phenylmethoxy)carbonylamino]propana mide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(I)ccc1NC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C26H24IN3O3/c1-17-13-20(27)11-12-22(17)29-25(31)24(14-19-15-28-23-10-6-5-9-21(19)23)30-26(32)33-16-18-7-3-2-4-8-18/h2-13,15,24,28H,14,16H2,1H3,(H,29,31)(H,30,32) INCHIAUX=WYYVSIHMUONIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110526 SCANS=8092 85.429626 3253.0 116.219902 4576.0 129.014313 3028.0 146.46637 3456.0 167.881744 3016.0 181.073318 5927.0 185.376862 4007.0 185.53772 3503.0 207.715042 20694.0 255.007599 3925.0 407.79538 3885.0 408.860992 3510.0 468.016418 98899.0 532.083679 52121.0 572.506409 4438.0 576.074402 6408402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110527 PEPMASS=598.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-iodo-2-methylphenyl)-2-[(phenylmethoxy)carbonylamino]propana mide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(I)ccc1NC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C26H24IN3O3/c1-17-13-20(27)11-12-22(17)29-25(31)24(14-19-15-28-23-10-6-5-9-21(19)23)30-26(32)33-16-18-7-3-2-4-8-18/h2-13,15,24,28H,14,16H2,1H3,(H,29,31)(H,30,32) INCHIAUX=WYYVSIHMUONIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110527 SCANS=8093 58.017052 2958.0 63.78611 2912.0 73.956078 3450.0 82.403877 3785.0 101.461723 2875.0 104.290527 4050.0 107.253639 2911.0 112.876503 2524.0 126.904961 19130.0 142.066254 3672.0 168.045609 4140.0 176.03447 5542.0 303.221985 4455.0 314.961487 3964.0 325.906494 3759.0 401.013397 4072.0 444.020813 88324.0 446.980927 4890.0 453.561432 3557.0 589.482727 2765.0 598.050476 6057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110528 PEPMASS=463.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2203-97-6 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110528 SCANS=8094 51.092289 4306.0 55.018291 64807.0 55.05481 6279.0 56.973869 4064.0 67.054588 28014.0 69.033859 21049.0 69.070168 28132.0 71.049492 10163.0 73.028664 198455.0 75.044296 6485.0 75.639023 4060.0 77.02346 4927.0 79.054359 44343.0 81.070053 88739.0 83.049263 88446.0 85.064796 38841.0 87.343353 4699.0 87.999931 4717.0 91.054153 49880.0 93.06987 96858.0 95.048973 31689.0 95.085541 91242.0 97.064774 416979.0 99.044113 65874.0 99.080063 8565.0 101.023239 1149998.0 101.059731 10120.0 105.069817 119427.0 107.049248 29208.0 107.077881 6317.0 107.085442 96480.0 109.064651 163688.0 109.101097 22293.0 111.044113 6065.0 111.080307 29426.0 113.059952 5645.0 115.053612 5477.0 117.061852 4086.0 117.069656 36345.0 117.161522 4270.0 119.033852 16880.0 119.049713 5431.0 119.085403 306159.0 121.064682 644368.0 121.100807 46483.0 123.080269 235302.0 125.059402 22741.0 125.096626 7022.0 127.075531 9082.0 128.062256 6164.0 129.069687 59076.0 131.085373 135024.0 133.064743 50462.0 133.101089 108796.0 135.080322 176759.0 135.116592 29370.0 137.059341 17572.0 137.096176 54321.0 141.069931 57321.0 143.085419 209521.0 144.093094 5748.0 145.064987 31072.0 145.101028 252765.0 147.080353 205125.0 147.093674 7943.0 147.116562 123317.0 149.095947 112275.0 149.132034 18990.0 151.075409 24414.0 151.11171 8858.0 153.091461 10099.0 155.085358 113523.0 157.06427 17593.0 157.101028 219504.0 159.028534 59281.0 159.08046 112335.0 159.116516 165238.0 159.131363 6354.0 161.0961 148745.0 161.132233 29543.0 163.076096 6282.0 163.111542 199487.0 165.06958 4560.0 165.090714 19750.0 167.085388 59764.0 168.093033 9868.0 169.100891 209073.0 169.347931 4818.0 171.080505 93560.0 171.116425 132463.0 173.095993 233443.0 173.132263 71104.0 175.075867 5424.0 175.111435 113224.0 177.039474 8906.0 177.090866 18546.0 177.127335 17273.0 179.085861 23919.0 179.106308 16461.0 180.093277 5670.0 181.10083 105372.0 182.108383 7622.0 183.080093 6823.0 183.116653 197418.0 185.095886 161485.0 185.132324 132790.0 187.111481 235965.0 187.148544 29831.0 189.090881 7163.0 189.12738 76260.0 191.107117 18055.0 192.093094 7539.0 193.101273 52079.0 193.120224 7069.0 194.109924 6195.0 195.116684 117530.0 197.096802 52334.0 197.131546 91082.0 199.111832 116881.0 199.146606 59339.0 200.119797 4667.0 201.091293 7041.0 201.12709 166037.0 203.106247 36617.0 203.143265 21545.0 205.10083 29188.0 205.122238 17546.0 207.116562 120635.0 207.137299 8569.0 208.124435 9491.0 209.095718 24876.0 209.132065 181951.0 211.111816 87122.0 211.147263 70870.0 213.127151 174006.0 213.162796 22369.0 215.106354 9178.0 215.143143 55597.0 217.10141 6534.0 217.122162 17346.0 217.158066 8958.0 219.115845 27469.0 219.138107 27031.0 220.123703 7663.0 221.095901 9581.0 221.132309 96594.0 223.111938 36368.0 223.147644 201537.0 225.126785 157103.0 225.163528 67704.0 226.131927 7029.0 227.106247 8014.0 227.142609 131883.0 229.12149 16618.0 229.157867 46908.0 231.116486 9688.0 231.137772 45282.0 232.12384 6156.0 233.132004 50490.0 234.139496 7389.0 235.111252 26575.0 235.148727 40782.0 237.126816 40652.0 237.163147 19340.0 239.111221 9009.0 239.142548 273888.0 239.177673 26240.0 241.158234 573822.0 242.128693 4727.0 242.16481 6601.0 243.13768 29656.0 243.173325 32563.0 245.129257 6348.0 245.153839 25743.0 247.148087 52611.0 248.15567 8344.0 249.127304 54175.0 249.163177 194820.0 251.142578 202318.0 251.178421 38930.0 252.151016 20621.0 253.122742 20811.0 253.157928 90924.0 253.188721 9313.0 255.173111 9372.0 257.152985 20728.0 258.139557 10280.0 261.163086 17745.0 263.142548 62205.0 263.17865 111194.0 265.158569 92178.0 266.165344 37601.0 267.13855 77536.0 267.173584 816021.0 268.181335 60668.0 269.153625 73604.0 269.189545 199424.0 271.168365 30574.0 273.163147 114196.0 276.15097 23213.0 279.173645 103979.0 281.153107 126091.0 281.189423 324873.0 283.168365 19570.0 285.184082 316313.0 286.19397 6186.0 287.200073 82118.0 291.173737 690087.0 294.160767 26373.0 297.184479 336679.0 299.163116 28240.0 299.199402 226286.0 301.181091 7834.0 309.184235 2488802.0 312.171204 8356.0 315.194977 110044.0 317.210297 6809.0 327.194824 2697141.0 331.152344 6226.0 345.205383 1403508.0 361.165863 7573.0 363.216644 69624.0 399.213196 8442.0 409.200653 111828.0 417.224823 17623.0 427.210754 1029411.0 445.221191 2361732.0 463.23175 3314261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110529 PEPMASS=461.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2203-97-6 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110529 SCANS=8095 52.168228 2751.0 55.23782 2590.0 61.050701 2475.0 62.81823 2579.0 99.009003 16364.0 99.377876 3113.0 117.019539 4699.0 123.045303 35913.0 123.081329 3351.0 125.060867 73647.0 130.324295 3122.0 189.09227 91358.0 206.950394 2903.0 231.140259 3620.0 253.399155 3244.0 256.911713 14243.0 276.661407 3282.0 281.118073 4718.0 282.126617 151294.0 283.170593 12136.0 295.135986 2958.0 297.149506 459000.0 301.181061 337128.0 309.533569 3386.0 313.180634 16113.0 315.160431 128297.0 319.191254 11381.0 324.899841 7087.0 329.176147 1485631.0 331.19165 484656.0 343.193024 36379.0 345.171021 17819.0 354.062988 3238.0 361.150818 6863.0 361.202179 189186.0 363.181488 197980.0 392.891052 10930.0 395.479462 3033.0 399.217194 14602.0 407.168518 3563.0 461.217987 188370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110530 PEPMASS=485.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2203-97-6 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110530 SCANS=8096 57.545509 3448.0 58.22995 3125.0 65.619583 2922.0 66.673576 3469.0 90.384041 3354.0 93.322777 3720.0 100.734917 3750.0 123.16674 3761.0 141.015701 5548.0 185.396774 3770.0 208.267822 7362.0 211.101013 3870.0 367.186768 18223.0 385.195587 3670.0 467.200592 35372.0 485.213959 8741032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110531 PEPMASS=923.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2203-97-6 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110531 SCANS=8097 66.747879 4720.0 96.810898 5007.0 117.018829 10275.0 118.662987 7622.0 123.044609 31758.0 125.060463 67210.0 130.350647 5395.0 156.968063 4782.0 189.09198 121262.0 282.126068 94740.0 283.170959 19287.0 297.149445 562381.0 301.180725 553314.0 311.131317 8488.0 313.180603 25646.0 315.160187 236732.0 315.201172 8877.0 319.192505 16323.0 329.175934 2705634.0 330.17746 17902.0 331.191254 1185181.0 343.190948 53834.0 345.169342 23885.0 361.202179 748131.0 363.181702 337881.0 363.234222 8759.0 399.216675 7795.0 461.218292 2554998.0 462.220642 6248.0 758.236084 5854.0 855.034424 6655.0 923.446655 205218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110532 PEPMASS=360.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxy-5-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-9-4-5-11(24-3)10(6-9)19-12(22)7-25-16-20-13-14(21(16)2)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=SSFWIUOMLBBFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110532 SCANS=8098 55.673592 2656.0 79.050163 3064.0 89.104881 3114.0 104.272263 4799.0 135.068085 5005.0 137.083603 14698.0 138.092209 3535.0 146.06012 30561.0 147.068008 14738.0 148.076447 3827.0 150.05394 3987.0 150.091446 33556.0 151.061081 17192.0 161.083313 22663.0 163.062134 21075.0 168.022217 3348.0 178.086487 5572.0 181.017563 249574.0 183.033707 3399.0 195.033295 1215064.0 208.957352 3811.0 208.977005 5867.0 213.043976 12035.0 223.028091 6499186.0 236.060013 4503.0 290.431061 3367.0 342.102173 25253.0 360.111572 314441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110533 PEPMASS=358.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxy-5-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-9-4-5-11(24-3)10(6-9)19-12(22)7-25-16-20-13-14(21(16)2)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=SSFWIUOMLBBFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110533 SCANS=8099 71.278236 2670.0 73.456429 1937.0 75.651108 2223.0 77.186119 2104.0 79.029572 2596.0 79.527153 2406.0 82.93251 2278.0 84.350143 2517.0 92.390991 2975.0 149.046539 159470.0 149.059982 5222.0 151.15361 2136.0 152.313004 2171.0 174.05571 10404.0 179.00296 2930.0 180.010773 186452.0 181.018433 34271.0 182.415863 2807.0 188.379623 3366.0 193.019196 4415.0 195.034271 60583.0 196.709274 2619.0 199.897659 2785.0 208.043762 10239.0 215.460953 2358.0 221.013611 21917.0 269.0914 3956.0 284.115112 87563.0 358.098083 209603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110534 PEPMASS=382.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxy-5-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-9-4-5-11(24-3)10(6-9)19-12(22)7-25-16-20-13-14(21(16)2)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=SSFWIUOMLBBFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110534 SCANS=8100 60.528412 2677.0 61.790779 2610.0 66.731934 2913.0 173.043533 14979.0 174.538925 3260.0 186.050858 5947.0 202.998672 3043.0 204.00705 76671.0 216.006989 5287.0 217.015533 23659.0 218.022842 147990.0 232.039383 12785.0 245.009628 88340.0 290.100433 3482.0 330.904755 3164.0 350.068573 3584.0 353.927917 2891.0 367.068665 38983.0 382.093536 4133835.0 398.215942 3227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110535 PEPMASS=717.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxy-5-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-9-4-5-11(24-3)10(6-9)19-12(22)7-25-16-20-13-14(21(16)2)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=SSFWIUOMLBBFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110535 SCANS=8101 82.413231 3031.0 92.393623 3609.0 104.303726 3356.0 110.272858 3593.0 118.67363 2888.0 124.510651 2991.0 129.780991 3171.0 149.046936 52001.0 157.996353 3749.0 180.010986 52412.0 181.018784 4802.0 195.035294 15674.0 282.401245 3341.0 284.115082 32034.0 358.098022 224631.0 523.298096 3511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110536 PEPMASS=189.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Butylidenephthalide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC=C1OC(=O)c2ccccc21 INCHI=InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- INCHIAUX=WMBOCUXXNSOQHM-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110536 SCANS=8102 51.19857 6843.0 55.018421 86347.0 57.034012 9818.0 59.04961 7655.0 65.039062 9698.0 66.729477 9264.0 67.054543 94960.0 77.039337 10190.0 90.298042 6550.0 91.054314 631908.0 103.054138 297694.0 105.033409 42062.0 105.069832 344139.0 105.077499 15703.0 108.243843 7073.0 115.054192 304648.0 115.062714 14678.0 116.06218 35909.0 117.069817 1882587.0 118.62709 10499.0 119.049301 59852.0 127.05452 14919.0 128.061966 1854466.0 129.033661 8298.0 129.069809 740917.0 130.077728 313666.0 131.049164 137898.0 131.085556 11328.0 133.028412 417407.0 135.043884 320175.0 141.069901 123984.0 142.078247 14730.0 142.093719 7759.0 143.050079 258678.0 143.085526 4621869.0 145.065033 255740.0 145.101135 1820084.0 147.043991 163214.0 152.062119 174921.0 153.069824 6658386.0 155.060135 151702.0 156.057449 10657.0 157.064697 42772.0 157.938919 8074.0 159.079941 12852.0 160.052002 16390.0 161.059677 9502.0 161.095337 60768.0 169.064423 48535.0 170.072388 14423.0 171.080353 17555198.0 181.07608 137238.0 189.090851 18834896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110537 PEPMASS=171.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Butylidenephthalide CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC=C1OC(=O)c2ccccc21 INCHI=InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- INCHIAUX=WMBOCUXXNSOQHM-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110537 SCANS=8103 55.018311 28904.0 65.039101 2997.0 72.044731 75876.0 72.937408 10224.0 73.936981 3633.0 74.017052 2956.0 82.380478 3259.0 83.085632 16422.0 84.47995 2839.0 88.952751 171912.0 89.071083 114470.0 90.948174 3025.0 91.05426 33492.0 92.357109 3352.0 96.516937 2630.0 97.007683 5604.0 103.054153 99024.0 105.033836 2682.0 106.963127 24409.0 107.048012 2801.0 115.054176 161006.0 117.070198 3461.0 119.085968 4610.0 120.023758 4623.0 124.973984 6798.0 127.054024 10788.0 128.061996 1007240.0 128.950409 3204.0 129.033463 20205.0 129.058792 4614.0 129.069794 141861.0 129.953003 5936.0 129.978729 11126.0 130.008118 13550.0 131.049011 15427.0 132.057175 2742.0 141.070023 43025.0 142.041763 5081.0 142.077942 14914.0 143.049286 142376.0 143.08551 583321.0 144.057053 4144.0 145.064728 47952.0 146.960373 2977.0 147.966888 3530.0 147.989487 10536.0 148.01857 18387.0 152.062088 148675.0 153.069824 940988.0 155.060425 64108.0 156.056915 4096.0 157.064789 3918.0 157.938919 3294.0 158.071732 6077.0 161.095947 86075.0 169.064468 17469.0 170.072952 4679.0 171.080322 2614746.0 171.149017 177213.0 181.075485 25117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110538 PEPMASS=540.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-ox o-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5S/c1-4-35-25-16-19(8-11-23(25)32)27-26(29(34)36-12-13-37-5-2)17(3)31-22-14-20(15-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,16,20,27,31-32H,4-5,12-15H2,1-3H3 INCHIAUX=ZUBNLMZFJLOBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110538 SCANS=8104 75.408836 3082.0 78.918732 23245.0 80.916672 5393.0 83.013802 3216.0 95.013573 4089.0 108.021851 16143.0 109.029449 39764.0 111.00885 20264.0 118.667801 4116.0 123.008698 7589.0 124.016411 28664.0 137.060608 26820.0 139.004898 4950.0 141.982529 3449.0 145.13623 3371.0 210.019791 6450.0 238.090515 13370.0 239.056732 3551.0 268.053101 3589.0 270.069458 165935.0 273.057098 4859.0 290.08725 5447.0 306.090271 18855.0 314.060028 28733.0 336.028168 2939.0 338.117554 4160.0 344.097565 26165.0 345.091827 6504.0 360.097229 15718.0 376.074829 33397.0 377.083374 13591.0 378.090607 165587.0 387.068451 5147.0 388.083405 6624.0 390.053589 7617.0 402.093719 79225.0 404.069336 39954.0 405.078461 19098.0 406.106476 37476.0 408.138489 13954.0 434.116669 65985.0 452.130341 15019.0 476.185242 119873.0 482.12085 25491.0 494.195923 47075.0 496.096527 24386.0 511.124756 13769.0 540.163391 2739506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110539 PEPMASS=542.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-ox o-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5S/c1-4-35-25-16-19(8-11-23(25)32)27-26(29(34)36-12-13-37-5-2)17(3)31-22-14-20(15-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,16,20,27,31-32H,4-5,12-15H2,1-3H3 INCHIAUX=ZUBNLMZFJLOBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110539 SCANS=8105 55.054749 6147.0 61.011082 266496.0 80.947983 8705.0 89.042099 2317506.0 104.286728 4442.0 148.973419 3588.0 178.049683 53697.0 192.064758 4620.0 199.900757 3607.0 208.159882 18646.0 271.076202 4583.0 272.083008 84263.0 285.091309 7609.0 298.061493 42630.0 298.099274 10237.0 303.065582 40863.0 316.072906 1251469.0 324.157196 7058.0 326.137024 32426.0 332.085236 31823.0 342.087921 4842.0 344.10437 129525.0 360.114258 8282.0 375.065369 5783.0 376.07608 499056.0 390.088593 5674.0 404.107483 5847613.0 406.223114 5619.0 407.092468 9012.0 408.098236 6715.0 436.130005 246477.0 484.186646 5190.0 542.083374 6386.0 542.158203 29571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110540 PEPMASS=564.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-ox o-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5S/c1-4-35-25-16-19(8-11-23(25)32)27-26(29(34)36-12-13-37-5-2)17(3)31-22-14-20(15-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,16,20,27,31-32H,4-5,12-15H2,1-3H3 INCHIAUX=ZUBNLMZFJLOBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110540 SCANS=8106 53.103401 4253.0 55.054951 6861.0 55.710209 3906.0 61.0075 6748.0 61.011089 276097.0 89.042107 1551729.0 91.038017 4157.0 95.495827 3566.0 108.882156 3834.0 141.849869 3291.0 157.977112 4272.0 206.08136 16704.0 210.017288 7934.0 236.728348 5346.0 249.219559 4104.0 272.140961 4504.0 294.064667 65416.0 312.075958 17849.0 338.054077 166539.0 350.172852 4463.0 408.131958 6990.0 430.120209 17172.0 431.125885 6103.0 475.11554 9579.0 476.124817 7374.0 504.150452 4866.0 520.167603 50386.0 535.112793 37761.0 536.12439 97574.0 549.138733 5769.0 560.692139 21298.0 564.157593 14028159.0 567.655701 18027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110541 PEPMASS=586.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-ox o-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5S/c1-4-35-25-16-19(8-11-23(25)32)27-26(29(34)36-12-13-37-5-2)17(3)31-22-14-20(15-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,16,20,27,31-32H,4-5,12-15H2,1-3H3 INCHIAUX=ZUBNLMZFJLOBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110541 SCANS=8107 59.566139 3153.0 92.391724 2571.0 118.6717 3214.0 136.230194 3432.0 160.076996 2957.0 185.425735 3109.0 203.059128 3286.0 226.314072 2864.0 265.95462 17568.0 270.06723 3764.0 272.130035 30668.0 313.005524 5109.0 378.088867 3274.0 472.382782 3302.0 486.80603 2715.0 540.162292 102476.0 586.141602 174940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110542 PEPMASS=221.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=Cc1ccc(OCC(=O)O)c(OC)c1 INCHI=InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14)/b4-3+ INCHIAUX=UORQJKKOBXSGRG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110542 SCANS=8108 52.798069 4224.0 58.952271 3839.0 65.309036 3879.0 74.513786 4527.0 82.400513 5395.0 82.961227 5011.0 92.381317 4859.0 104.285004 5074.0 117.071136 67680.0 121.066177 6521.0 130.04248 7929.0 135.081604 9057.0 144.527832 4814.0 145.065918 118077.0 147.082153 40246.0 148.053085 4944323.0 154.992523 19521.0 161.061661 43510.0 162.068893 1466201.0 162.531509 7076.0 163.076569 14686375.0 163.62439 5920.0 177.092178 952961.0 198.729843 4750.0 220.985428 27566.0 221.082016 874188.0 229.600159 5368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110543 PEPMASS=245.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=Cc1ccc(OCC(=O)O)c(OC)c1 INCHI=InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14)/b4-3+ INCHIAUX=UORQJKKOBXSGRG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110543 SCANS=8109 64.100769 2120.0 92.366737 3154.0 95.389214 2234.0 132.825928 2215.0 137.046051 3003.0 165.077286 3951.0 170.309921 2631.0 174.268555 2180.0 186.064575 37616.0 207.508209 7848.0 210.736511 3358.0 212.979828 2506.0 221.524323 25195.0 222.025421 9558.0 227.183441 3745.0 233.032623 4399.0 233.534195 3130.0 245.078308 482309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110544 PEPMASS=223.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=Cc1ccc(OCC(=O)O)c(OC)c1 INCHI=InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14)/b4-3+ INCHIAUX=UORQJKKOBXSGRG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110544 SCANS=8110 71.459702 2981.0 91.054558 13222.0 92.3722 2772.0 93.070267 2985.0 104.062202 5726.0 107.049156 12527.0 108.052452 11256.0 115.054047 4671.0 117.069771 102578.0 119.085548 6569.0 121.064697 148148.0 123.079643 2533.0 131.049545 11171.0 132.056946 27709.0 135.04422 5802.0 135.080414 5077.0 137.059906 16685.0 144.056 3416.0 145.064728 122343.0 147.080215 17833.0 149.059143 3986.0 149.095963 59056.0 150.067566 13902.0 159.079636 3628.0 161.059235 14728.0 162.067444 2865605.0 163.074829 20837.0 164.078995 48745.0 165.090912 604163.0 173.059265 4135.0 176.980164 3679.0 177.090851 833384.0 183.100815 3490.0 193.084991 2819.0 193.761826 3044.0 195.066055 14839.0 195.101395 459552.0 199.996536 13152.0 205.085266 45345.0 223.064682 3694.0 223.09523 112197.0 225.04213 38283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110545 PEPMASS=221.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxy-4-methylcoumarin CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)cc(C)c2cc1OC INCHI=InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3 INCHIAUX=GBYDSYPGGDKWGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110545 SCANS=8111 90.976807 71104.0 91.054497 3678.0 101.949852 12405.0 104.264389 3995.0 105.069923 3951.0 115.054283 3305.0 117.06971 5072.0 118.453537 2901.0 119.960297 3430.0 121.065041 5027.0 132.056976 4616.0 133.064682 19060.0 135.080505 5697.0 146.072525 49619.0 147.044739 3124.0 147.061371 2491.0 150.0672 33713.0 156.974808 20968.0 159.006332 4583.0 160.052338 11389.0 161.001907 19719.0 161.059418 12094.0 162.067429 121476.0 165.09108 240109.0 168.575043 3246.0 174.984909 138171.0 177.05452 59373.0 177.09108 22801.0 178.061966 11019.0 179.94812 4629.0 179.963547 3968.0 179.989807 11563.0 188.046478 4166.0 191.033493 5379.0 192.04184 12625.0 193.085846 126204.0 197.958618 4009.0 197.974609 31141.0 198.000839 131470.0 203.034393 3433.0 205.0495 150796.0 206.057297 195638.0 210.883072 4427.0 221.080795 6661894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110546 PEPMASS=243.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxy-4-methylcoumarin CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)cc(C)c2cc1OC INCHI=InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3 INCHIAUX=GBYDSYPGGDKWGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110546 SCANS=8112 54.207512 2050.0 66.000069 2045.0 74.11483 3162.0 76.936859 2008.0 79.021439 5367.0 84.959839 30903.0 102.970154 2706.0 104.272049 2773.0 139.363037 2316.0 162.973785 24214.0 164.968826 28319.0 180.984131 41587.0 182.979355 49519.0 200.990173 3446.0 205.997681 3755.0 220.02179 4555.0 243.062531 174287.0 260.93222 2594.0 261.073212 4751.0 284.091187 3766.0 308.064423 2009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110547 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110547 SCANS=8113 53.771839 94781.0 67.332367 94595.0 68.03006 89535.0 70.603256 87033.0 73.947723 101889.0 74.024391 138225.0 75.535439 80559.0 81.537712 87518.0 91.469727 93376.0 92.369263 108463.0 118.065468 1318210.0 129.137131 83193.0 130.064957 373019.0 132.080856 1380408.0 142.065704 185678.0 143.073166 192390.0 144.044128 94488.0 144.080887 3482833.0 146.06012 21140050.0 159.091736 3423760.0 160.075241 114077.0 170.060455 1235556.0 188.070694 52843884.0 205.097855 1103640.0 213.556335 99501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110548 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110548 SCANS=8114 73.34314 2629.0 74.023857 19777.0 79.021423 3618.0 80.65284 2902.0 84.959824 38295.0 85.963173 2975.0 92.407082 2799.0 104.701591 2910.0 117.069504 4018.0 118.06498 92559.0 130.064941 23619.0 131.812637 2776.0 132.080719 118351.0 142.06514 17916.0 143.073486 15659.0 144.044922 19142.0 144.080688 291699.0 146.059982 1903318.0 149.023239 14892.0 159.091614 291604.0 160.075516 20725.0 162.973282 3738.0 163.976501 6751.0 170.059937 100082.0 180.984116 21299.0 181.98645 30563.0 187.404099 4558.0 188.070435 5027330.0 205.096893 92906.0 405.218994 3257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110549 PEPMASS=203.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110549 SCANS=8115 51.44812 8108.0 57.885159 8066.0 72.008812 693455.0 74.02449 580177.0 82.024368 8896.0 116.050613 2132941.0 129.080307 9435.0 130.066223 55291.0 132.082336 35100.0 132.191498 8852.0 142.066254 626050.0 144.046783 11461.0 156.955795 15991.0 157.077316 19991.0 159.092789 660721.0 161.048508 33646.0 185.395508 11238.0 186.056305 146399.0 191.943848 8905.0 203.082794 3213995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110550 PEPMASS=203.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110550 SCANS=8116 61.306961 2170.0 62.489601 1959.0 72.008949 95462.0 74.024643 64413.0 92.424637 2902.0 103.042839 2204.0 116.050682 278453.0 119.011513 2551.0 130.066193 4186.0 139.018143 2971.0 140.960602 2288.0 142.053894 3626.0 142.066254 81817.0 142.078629 4007.0 149.783676 2620.0 156.955505 49242.0 157.076843 3605.0 159.024063 2951.0 159.092758 97776.0 161.04808 3788.0 184.950287 43463.0 186.05571 21064.0 203.082764 457879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110551 PEPMASS=228.946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,8-dichloro-4-hydroxychromen-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)cc(Cl)c2o1 INCHI=InChI=1S/C9H4Cl2O3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H INCHIAUX=PCBFNVWYTUVIOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110551 SCANS=8117 59.450691 2709.0 64.070267 3026.0 70.636887 2571.0 73.975273 4197.0 78.918701 889898.0 80.916428 3837.0 92.407433 3399.0 92.995819 5942.0 104.317039 3197.0 108.990532 5262.0 112.192284 3099.0 173.705688 2740.0 174.025757 2998.0 182.955444 3591.0 183.977493 6735.0 184.956909 1222085.0 184.97702 46836.0 185.446136 3151.0 208.984924 17887.0 211.655457 3894.0 228.946884 6801470.0 228.968658 437934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110552 PEPMASS=230.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,8-dichloro-4-hydroxychromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)cc(Cl)c2o1 INCHI=InChI=1S/C9H4Cl2O3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H INCHIAUX=PCBFNVWYTUVIOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110552 SCANS=8118 67.516617 3030.0 68.997459 107157.0 69.001541 4340.0 82.407288 3382.0 92.016602 2628.0 92.385681 2867.0 105.053131 4853.0 106.060478 5589.0 108.346489 2520.0 128.933823 3307.0 158.977417 3285.0 162.971069 75857.0 183.975662 15727.0 184.978973 97068.0 188.950195 369847.0 206.959976 7191.0 211.970474 32096.0 212.168121 3343.0 212.973679 3863950.0 213.969269 5119.0 230.053436 4452.0 230.960541 4800500.0 231.141403 18558.0 231.873047 4015.0 271.987183 11965.0 407.884888 3066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110553 PEPMASS=458.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,8-dichloro-4-hydroxychromen-2-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)cc(Cl)c2o1 INCHI=InChI=1S/C9H4Cl2O3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H INCHIAUX=PCBFNVWYTUVIOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110553 SCANS=8119 82.420624 3154.0 85.011658 2560.0 92.4039 2574.0 184.957001 26789.0 209.996613 4332.0 228.946625 911826.0 229.666443 2858.0 246.81012 2887.0 303.234772 3846.0 322.891785 3149.0 458.984985 3623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110554 PEPMASS=457.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromophenyl)carbonyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1 INCHI=InChI=1S/C22H21BrN2O4/c1-28-18-6-7-20-19(13-18)16(12-21(26)29-20)14-24-8-10-25(11-9-24)22(27)15-2-4-17(23)5-3-15/h2-7,12-13H,8-11,14H2,1H3 INCHIAUX=MBQWUXNLYOMSIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110554 SCANS=8120 50.015739 3945.0 51.023338 14886.0 52.031349 3829.0 63.343609 3517.0 65.214928 3234.0 79.018066 5502.0 80.451302 3649.0 83.060699 46196.0 84.068283 7911.0 88.488777 3788.0 94.041237 5328.0 94.366287 3606.0 105.069397 20635.0 111.216141 3288.0 116.104927 3246.0 118.661636 3412.0 130.948914 29057.0 142.488556 3526.0 143.85144 3425.0 147.918701 3789.0 154.949646 19137.0 157.985397 4870.0 161.059723 64288.0 172.959015 16922.0 182.943802 6796546.0 183.584641 5251.0 189.054611 15506.0 209.816528 3746.0 225.986465 54660.0 230.079407 4014.0 252.001846 13357.0 258.299438 4129.0 259.105988 3825.0 273.122101 51835.0 281.027252 4771.0 400.90036 3423.0 414.033203 78735.0 429.080811 5033.0 457.07486 4779126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110555 PEPMASS=479.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromophenyl)carbonyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1 INCHI=InChI=1S/C22H21BrN2O4/c1-28-18-6-7-20-19(13-18)16(12-21(26)29-20)14-24-8-10-25(11-9-24)22(27)15-2-4-17(23)5-3-15/h2-7,12-13H,8-11,14H2,1H3 INCHIAUX=MBQWUXNLYOMSIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110555 SCANS=8121 60.618221 2884.0 66.391052 2859.0 66.747177 3444.0 89.306343 2716.0 119.038078 2976.0 209.649689 7063.0 303.216064 3900.0 378.710266 3521.0 438.071503 4241.0 478.547485 15113.0 479.057251 2771964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110556 PEPMASS=501.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromophenyl)carbonyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1 INCHI=InChI=1S/C22H21BrN2O4/c1-28-18-6-7-20-19(13-18)16(12-21(26)29-20)14-24-8-10-25(11-9-24)22(27)15-2-4-17(23)5-3-15/h2-7,12-13H,8-11,14H2,1H3 INCHIAUX=MBQWUXNLYOMSIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110556 SCANS=8122 55.832371 2395.0 58.44455 2557.0 59.207191 2251.0 71.226471 2677.0 92.380173 2607.0 94.563553 2552.0 116.234161 2446.0 157.969467 2778.0 183.132294 3377.0 189.509979 3049.0 455.060852 34646.0 500.984253 4551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110557 PEPMASS=491.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromophenyl)carbonyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1 INCHI=InChI=1S/C22H21BrN2O4/c1-28-18-6-7-20-19(13-18)16(12-21(26)29-20)14-24-8-10-25(11-9-24)22(27)15-2-4-17(23)5-3-15/h2-7,12-13H,8-11,14H2,1H3 INCHIAUX=MBQWUXNLYOMSIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110557 SCANS=8123 68.995377 5114.0 75.597549 2899.0 76.166687 2342.0 82.413788 3034.0 92.397217 3045.0 97.642174 2415.0 104.30407 3378.0 105.728401 2565.0 112.985413 37417.0 112.993477 2899.0 209.984665 3374.0 303.233337 3296.0 366.981049 24098.0 386.987518 5690.0 402.087128 2873.0 406.993073 5264.0 490.97818 20001.0 861.051758 3268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110558 PEPMASS=402.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(4-chlorophenyl)methyl]acetami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)c(CC(O)=NCc3ccc(Cl)cc3)c(C)c2cc1OC INCHI=InChI=1S/C21H20ClNO5/c1-12-15-8-18(26-2)19(27-3)10-17(15)28-21(25)16(12)9-20(24)23-11-13-4-6-14(22)7-5-13/h4-8,10H,9,11H2,1-3H3,(H,23,24) INCHIAUX=FEVVNHWLBJDCQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110558 SCANS=8124 52.767529 2506.0 60.80283 3111.0 66.541946 2975.0 73.958389 2745.0 92.3806 2968.0 104.292259 3723.0 125.015343 152410.0 161.061127 3963.0 205.085709 51735.0 233.080734 3437814.0 261.075592 2677283.0 402.110352 380805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110559 PEPMASS=424.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(4-chlorophenyl)methyl]acetami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)c(CC(O)=NCc3ccc(Cl)cc3)c(C)c2cc1OC INCHI=InChI=1S/C21H20ClNO5/c1-12-15-8-18(26-2)19(27-3)10-17(15)28-21(25)16(12)9-20(24)23-11-13-4-6-14(22)7-5-13/h4-8,10H,9,11H2,1-3H3,(H,23,24) INCHIAUX=FEVVNHWLBJDCQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110559 SCANS=8125 52.465912 3064.0 56.888229 2805.0 63.3941 2627.0 68.616188 3029.0 73.965714 3618.0 80.228203 2820.0 92.393181 3984.0 106.672577 3701.0 115.183929 3369.0 140.119568 3159.0 160.862061 3061.0 208.794144 15273.0 303.219482 4570.0 372.001434 3323.0 409.069366 6242.0 424.091766 5343387.0 442.095276 3638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110560 PEPMASS=228.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3-trimethoxybenzene-5-carbohydroxamic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NO)cc(OC)c1OC INCHI=InChI=1S/C10H13NO5/c1-14-7-4-6(10(12)11-13)5-8(15-2)9(7)16-3/h4-5,13H,1-3H3,(H,11,12) INCHIAUX=PIULYJCFXUOXIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110560 SCANS=8126 53.039082 6443.0 65.038979 11666.0 73.957787 3445.0 79.054451 26430.0 80.049454 5819.0 81.03373 19324.0 81.070137 15821.0 82.40239 2963.0 85.358276 3179.0 91.054817 3730.0 92.049744 5417.0 93.033867 5247.0 94.041496 3471.0 95.049187 12698.0 96.057083 6908.0 107.049332 11334.0 108.044098 6451.0 108.056824 3189.0 109.028214 3671.0 109.064789 45643.0 110.036636 5072.0 110.060013 16566.0 111.044006 4611.0 122.036186 22954.0 122.059723 21771.0 123.044487 5105.0 123.067581 11461.0 124.039299 98740.0 124.051781 23325.0 125.059837 23390.0 128.046738 6118.0 135.031525 7383.0 136.039856 29715.0 137.022736 4883.0 137.048111 8117.0 137.059464 64489.0 138.054962 28003.0 138.067596 47930.0 139.039078 14647.0 139.06282 48468.0 139.075409 41977.0 140.046906 49365.0 140.070465 27622.0 141.018723 4779.0 149.059967 3695.0 150.054703 23182.0 151.038834 22942.0 152.034058 68685.0 152.047073 49541.0 152.070297 4031.0 153.055099 29971.0 153.077499 3369.0 154.062347 1339126.0 155.070053 105156.0 156.041443 7034.0 163.940277 13708.0 164.034164 21591.0 166.04924 3764.0 167.034317 6015.0 167.057343 78740.0 168.065552 14675.0 169.085815 1846943.0 178.050034 6796.0 179.033051 3660.0 179.057846 29824.0 180.027924 31127.0 180.065948 4499.0 181.94989 5767.0 182.081116 2854869.0 186.956406 18694.0 193.073792 13785.0 195.065521 966929.0 196.060333 478096.0 210.076263 6139.0 211.037048 9529.0 211.041962 4217.0 211.083694 1308795.0 228.086365 1422037.0 228.231644 84690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110561 PEPMASS=226.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,3-trimethoxybenzene-5-carbohydroxamic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NO)cc(OC)c1OC INCHI=InChI=1S/C10H13NO5/c1-14-7-4-6(10(12)11-13)5-8(15-2)9(7)16-3/h4-5,13H,1-3H3,(H,11,12) INCHIAUX=PIULYJCFXUOXIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110561 SCANS=8127 57.993 72677.0 65.321701 2088.0 77.917427 2370.0 89.717667 1797.0 92.389603 2992.0 122.894188 11550.0 123.902039 20229.0 136.909821 4008.0 141.912659 30346.0 152.035797 27167.0 153.019913 8115.0 153.056091 22195.0 175.114716 1992.0 180.672531 2081.0 180.899567 3234.0 181.050034 4105.0 196.024597 29910.0 211.048782 482343.0 226.07225 445907.0 244.51152 2585.0 273.169281 2709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110562 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetrahydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H INCHIAUX=CCCIGFPBADVTFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110562 SCANS=8128 54.295681 2183.0 73.95195 2609.0 91.018829 2948.0 104.282402 2624.0 128.755005 2279.0 135.008652 20727.0 136.203766 2308.0 148.956848 11404.0 149.024063 132858.0 153.01857 3442.0 168.441879 2095.0 175.004486 2488.0 185.384979 2628.0 197.659866 2475.0 214.482697 2157.0 216.922012 5515.0 216.967499 4281.0 217.050674 3678.0 239.034698 2501.0 241.050308 5492.0 256.92041 2775.0 285.040466 964572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110563 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetrahydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H INCHIAUX=CCCIGFPBADVTFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110563 SCANS=8129 68.997437 4834.0 101.003014 4046.0 137.023163 98121.0 151.038788 34069.0 155.033783 16380.0 177.017868 38555.0 185.060471 5618.0 201.053146 6578.0 213.053879 14373.0 231.061707 4214.0 241.048462 27143.0 245.931641 8183.0 259.055603 4312.0 263.908691 7128.0 263.941864 32410.0 269.043121 27640.0 270.051239 7075.0 285.80072 25552.0 287.054871 15196325.0 288.317749 25432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110564 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetrahydroxyflavone CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H INCHIAUX=CCCIGFPBADVTFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110564 SCANS=8130 61.186218 2879.0 62.288059 2919.0 73.950211 2744.0 76.212967 2989.0 82.396919 2769.0 118.329514 2809.0 129.077377 2431.0 135.009521 4763.0 149.024216 28645.0 150.967026 2771.0 168.4198 3690.0 191.816315 2955.0 284.697021 2753.0 285.040619 927980.0 310.473816 2693.0 395.613586 3010.0 434.870148 6740.0 502.862091 3354.0 542.31311 3405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110565 PEPMASS=340.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methylpyrazin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN(C)C(=O)c2cnccn2)cc(OC)c1OC INCHI=InChI=1S/C16H19N3O4/c1-19(16(20)12-9-17-5-6-18-12)10-11-7-13(21-2)15(23-4)14(8-11)22-3/h5-9H,10H2,1-4H3 INCHIAUX=YFXLGGABXFQQEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110565 SCANS=8131 50.610222 2794.0 65.471237 2898.0 66.737267 3014.0 82.390083 3299.0 92.367622 3327.0 161.013046 2673.0 177.878372 2634.0 181.086731 17266.0 325.103149 4476.0 340.126434 4906953.0 341.752533 3115.0 358.137177 55144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110566 PEPMASS=318.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methylpyrazin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN(C)C(=O)c2cnccn2)cc(OC)c1OC INCHI=InChI=1S/C16H19N3O4/c1-19(16(20)12-9-17-5-6-18-12)10-11-7-13(21-2)15(23-4)14(8-11)22-3/h5-9H,10H2,1-4H3 INCHIAUX=YFXLGGABXFQQEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110566 SCANS=8132 73.941048 5705.0 73.945419 4826.0 79.030167 3505.0 81.045036 544681.0 86.015877 3431.0 91.05439 5868.0 92.025299 4201.0 92.366951 4054.0 97.03981 35737.0 104.272621 3636.0 107.048813 8244.0 108.056427 4662.0 109.039726 41708.0 109.064629 6409.0 120.055618 41564.0 121.065208 7940.0 122.071136 8187.0 123.044342 6417.0 125.034813 39407.0 127.305801 4472.0 136.052109 14420.0 137.059357 42175.0 138.06752 40213.0 148.05188 252517.0 150.065994 114555.0 151.03923 15746.0 154.062225 59475.0 162.054764 7065.0 164.069946 29369.0 165.054932 5287.0 166.062454 33382.0 169.086075 78455.0 177.078568 18095.0 180.064178 5419.0 180.457718 21594.0 181.085922 15127202.0 181.717407 22359.0 191.092804 12594.0 193.086685 5165.0 194.080887 5281.0 195.088806 32197.0 196.096588 139347.0 196.115616 7263.0 199.086044 4769.0 206.081863 29626.0 208.096786 266363.0 209.326584 5000.0 210.112457 2157318.0 211.116638 32393.0 214.074371 16810.0 215.082718 8124.0 218.081955 4808.0 224.12825 6648.0 226.144348 6913.0 227.082397 15252.0 228.089554 8882.0 229.072693 9738.0 229.096863 76194.0 230.104462 20972.0 231.076477 5681.0 232.095535 5997.0 234.112473 20112.0 243.075363 39675.0 245.090607 29752.0 247.107391 8747.0 256.081543 4804.0 257.091919 22295.0 258.099487 35505.0 259.071625 15695.0 259.107269 6703.0 260.11673 5177.0 261.089417 14087.0 261.122681 94851.0 262.1073 108804.0 263.13797 5139.0 271.070862 5491.0 274.095734 5987.0 275.103088 9454.0 286.093567 264729.0 286.119629 265866.0 289.118011 215183.0 290.149658 23725.0 291.133881 204522.0 301.118011 86084.0 303.121796 5808.0 318.14444 1494151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110567 PEPMASS=325.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccc(Cl)cc1Cl INCHI=InChI=1S/C16H14Cl2O3/c1-10(19)11-4-6-15(16(7-11)20-2)21-9-12-3-5-13(17)8-14(12)18/h3-8H,9H2,1-2H3 INCHIAUX=MIXWIQNBFRIDLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110567 SCANS=8133 53.472061 2461.0 57.836399 2652.0 58.50087 2640.0 73.383232 2646.0 92.387871 3366.0 104.290413 3207.0 112.607277 2711.0 123.043587 4103.0 158.457077 3198.0 158.976044 2848960.0 168.763596 2936.0 200.002258 13645.0 207.710098 2683.0 265.016907 13414.0 283.028229 41098.0 293.012695 95513.0 297.04248 10870.0 325.038574 1083366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110568 PEPMASS=323.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-acetyl-4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccc(Cl)cc1Cl INCHI=InChI=1S/C16H14Cl2O3/c1-10(19)11-4-6-15(16(7-11)20-2)21-9-12-3-5-13(17)8-14(12)18/h3-8H,9H2,1-2H3 INCHIAUX=MIXWIQNBFRIDLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110568 SCANS=8134 53.21347 2367.0 60.23209 2026.0 60.546169 2244.0 62.767609 2438.0 66.753922 2056.0 72.90535 2067.0 81.292107 2134.0 90.724159 2074.0 102.868378 1986.0 104.303162 3252.0 111.168137 1859.0 116.219551 1975.0 126.081123 2275.0 132.225296 2131.0 146.9608 2513.0 174.95607 12323.0 189.464905 2509.0 192.988846 3831.0 254.985428 3828.0 258.981781 4530.0 267.011963 2997.0 282.982727 15426.0 290.362122 2061.0 302.987671 12413.0 322.987244 14223.0 323.025757 29200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110569 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Gingerol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 INCHIAUX=NLDDIKRKFXEWBK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110569 SCANS=8135 55.05476 21362.0 66.729858 2814.0 69.54026 2347.0 71.085747 10162.0 81.73645 2349.0 82.385437 2569.0 83.085762 48855.0 99.080353 13553.0 104.267273 3112.0 105.191078 2504.0 115.053963 3221.0 117.069687 46160.0 123.116577 13625.0 131.049194 102661.0 137.059677 354447.0 138.03508 2607.0 141.127258 57070.0 143.04895 11411.0 145.064774 348608.0 157.064819 4565.0 162.067459 82965.0 163.075317 137801.0 171.08046 4823.0 171.519775 2624.0 175.075424 31189.0 177.090942 1511886.0 179.070419 6244.0 185.095413 3051.0 189.091232 20805.0 203.106323 11223.0 227.14267 4163.0 259.168732 76577.0 277.139282 14728.0 277.179199 79770.0 277.21286 4864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110570 PEPMASS=317.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Gingerol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 INCHIAUX=NLDDIKRKFXEWBK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110570 SCANS=8136 65.375526 2285.0 73.939362 2554.0 104.270477 3124.0 112.707779 2376.0 149.150986 2491.0 168.260254 2351.0 203.067429 15169.0 217.083725 12691.0 300.737793 2348.0 317.171875 1144749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110571 PEPMASS=293.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Gingerol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 INCHIAUX=NLDDIKRKFXEWBK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110571 SCANS=8137 51.080471 2135.0 57.034039 11699.0 60.415771 2043.0 63.074749 2566.0 66.742867 2326.0 69.489128 2186.0 69.560341 2062.0 71.013512 19323.0 73.953949 2064.0 82.400879 3097.0 95.366707 2268.0 99.081322 8678.0 104.285461 3241.0 127.075081 3009.0 136.214127 2535.0 151.076645 3092.0 172.674835 2660.0 176.306198 2143.0 192.114624 3498.0 193.049667 2606.0 193.085617 2228.0 193.158707 3394.0 207.138641 10220.0 220.123718 2307.0 220.147186 59581.0 221.154755 176711.0 235.133865 9094.0 236.105392 257088.0 274.881653 18246.0 292.893158 10544.0 292.982513 9185.0 293.176147 85214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110572 PEPMASS=305.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GNF-Pf-5341 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1 INCHIAUX=BLUAFEHZUWYNDE-DKGJTOOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110572 SCANS=8138 55.054829 15694.0 57.070518 7878.0 63.581871 7299.0 65.872833 8185.0 67.054619 71825.0 68.995354 25146.0 69.033813 9276.0 69.070236 44649.0 71.049583 79607.0 79.054298 34982.0 81.070099 188924.0 83.010567 138569.0 83.049217 15605.0 83.085739 7783.0 83.092201 8444.0 91.054153 17395.0 92.371483 9921.0 93.069946 161470.0 95.049011 10208.0 95.085587 132752.0 97.065117 13453.0 97.101707 10307.0 98.191879 8387.0 99.043831 15293.0 105.069923 87388.0 107.085327 154638.0 109.064568 41431.0 109.101051 353563.0 111.005013 14244.0 118.646072 11420.0 119.085541 73054.0 121.100998 126540.0 123.080719 7065.0 123.116737 165150.0 125.096077 14446.0 131.085556 39196.0 133.101166 224005.0 135.079987 12654.0 135.116516 41915.0 137.0961 157395.0 139.111694 378374.0 145.101151 47174.0 147.078476 9898.0 147.116486 15823.0 149.096146 52682.0 149.132553 136307.0 150.953445 7746.0 151.111649 1276426.0 159.11676 14395.0 161.095078 65130.0 162.101379 18197.0 163.112015 33623.0 163.147629 11924.0 167.106674 11602.0 167.142776 41618.0 173.132782 66298.0 177.090836 8499.0 177.127258 50265.0 179.106491 402455.0 179.124649 14342.0 179.142288 60687.0 191.142838 153201.0 195.137848 229702.0 201.125397 10944.0 208.508224 7784.0 209.153442 459888.0 209.938828 15905.0 217.119736 8924.0 225.872711 9226.0 231.135208 363456.0 234.086517 41555.0 235.094833 14901.0 242.535202 8290.0 245.114487 956130.0 259.130188 969896.0 261.145782 11220.0 262.44809 7365.0 263.124969 1105284.0 267.408417 9183.0 277.105316 97214.0 277.140167 963539.0 294.110291 8510.0 305.135437 10898247.0 311.115814 30272.0 323.145966 366769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110573 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GNF-Pf-5341 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1 INCHIAUX=BLUAFEHZUWYNDE-DKGJTOOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110573 SCANS=8139 63.360889 2424.0 67.054703 10249.0 69.033722 5825.0 69.070107 4237.0 71.049713 18706.0 71.249962 2445.0 79.054558 3346.0 81.07 12181.0 82.899368 2529.0 83.049019 5821.0 91.054527 10256.0 93.070091 29090.0 95.049263 21769.0 95.085632 48986.0 97.065002 17682.0 99.044243 11639.0 105.070107 20965.0 107.048912 4050.0 107.085411 32802.0 109.064873 14355.0 109.101601 4381.0 111.080467 6156.0 113.059914 4044.0 117.06974 3375.0 119.085617 34168.0 121.064659 32985.0 121.101357 21810.0 123.043991 11638.0 123.080383 90693.0 125.05983 17452.0 125.096184 4433.0 130.019989 3161.0 131.085434 37849.0 133.06459 9307.0 133.101166 28000.0 135.044174 4997.0 135.08046 26584.0 135.11673 11795.0 137.059891 3667.0 137.095978 5754.0 139.075134 4028.0 143.069656 2757.0 143.085342 5947.0 145.065491 2399.0 145.101089 48065.0 147.080627 16295.0 147.11673 4264.0 149.059586 3325.0 149.096039 51906.0 149.132584 6000.0 151.075348 27516.0 151.111374 3794.0 153.055038 10325.0 155.0858 3239.0 157.085999 16307.0 157.100204 5126.0 159.080276 19393.0 159.116852 47679.0 161.095963 69458.0 161.132294 6198.0 162.502014 2394.0 163.075089 12174.0 163.111298 31277.0 163.147644 3256.0 164.083038 3277.0 165.091034 11632.0 167.106216 6121.0 169.084656 3280.0 171.080307 4990.0 172.088577 3341.0 173.096313 49871.0 173.111343 3614.0 173.11438 3012.0 173.132004 45972.0 175.112411 3332.0 177.090775 33940.0 177.127121 27858.0 179.106705 44116.0 181.121414 8844.0 183.116943 15119.0 185.131073 2609.0 187.111237 33721.0 189.09111 46830.0 191.089691 2615.0 191.106888 62126.0 191.142731 51177.0 195.101364 5226.0 201.127274 99151.0 203.143051 5965.0 205.122543 55707.0 207.101532 61047.0 209.117981 5752.0 211.111771 17314.0 219.137787 205260.0 223.133682 9289.0 229.122284 77094.0 235.133438 10149.0 237.090973 5313.0 237.148605 59352.0 247.109848 2906.0 247.132523 215030.0 265.143158 645471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110574 PEPMASS=403.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yl 4-methoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 INCHI=InChI=1S/C24H18O6/c1-27-17-7-3-15(4-8-17)13-22-23(25)20-12-11-19(14-21(20)30-22)29-24(26)16-5-9-18(28-2)10-6-16/h3-14H,1-2H3/b22-13- INCHIAUX=SRWVXXOQHDZZPL-XKZIYDEJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110574 SCANS=8140 50.472301 2675.0 53.03904 18792.0 56.734928 2987.0 64.031509 4123.0 68.026001 6428.0 70.795479 3086.0 71.50164 3041.0 77.038933 7781.0 79.01825 4478.0 79.054817 12050.0 90.872063 3427.0 92.025673 29087.0 95.049133 4840.0 120.020912 7311.0 125.059898 49869.0 134.637146 3956.0 135.044006 8672067.0 135.453064 3403.0 136.047409 7870.0 136.224518 4359.0 235.194748 3652.0 238.485062 3269.0 403.117065 3555924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110575 PEPMASS=425.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yl 4-methoxybenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 INCHI=InChI=1S/C24H18O6/c1-27-17-7-3-15(4-8-17)13-22-23(25)20-12-11-19(14-21(20)30-22)29-24(26)16-5-9-18(28-2)10-6-16/h3-14H,1-2H3/b22-13- INCHIAUX=SRWVXXOQHDZZPL-XKZIYDEJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110575 SCANS=8141 55.35342 2408.0 81.102226 2929.0 90.976608 14323.0 95.064903 2658.0 104.295036 3511.0 109.780067 2936.0 220.934479 5867.0 288.920929 24620.0 425.098877 760023.0 443.109436 4128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110576 PEPMASS=370.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-11-5-6-14-15(9-11)25-8-7-24-14)10-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-6,9H,7-8,10H2,(H,19,22)(H,20,21,23) INCHIAUX=QYYUAHHHRFEEOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110576 SCANS=8142 51.07571 3070.0 57.777851 3021.0 65.124657 2676.0 66.730667 3252.0 67.690697 3116.0 70.533363 3126.0 92.364738 4973.0 127.311333 3167.0 132.044342 643027.0 136.038986 4988.0 137.059586 7179.0 149.059937 4240.0 150.054825 123013.0 152.070496 778746.0 164.070358 110487.0 191.027191 602299.0 192.065353 33405.0 193.042633 6318.0 207.699585 3153.0 218.18663 4384.0 219.022064 5650296.0 219.862946 3500.0 237.043304 13108.0 242.523727 3381.0 288.243713 3093.0 352.073792 4634.0 353.275177 3488.0 370.084961 766085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110577 PEPMASS=368.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-11-5-6-14-15(9-11)25-8-7-24-14)10-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-6,9H,7-8,10H2,(H,19,22)(H,20,21,23) INCHIAUX=QYYUAHHHRFEEOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110577 SCANS=8143 53.972519 2265.0 57.974751 3131.0 60.49284 2296.0 61.235741 2560.0 61.82169 2352.0 66.737038 2732.0 82.38868 3550.0 104.275467 3441.0 136.192001 3217.0 145.040237 12361.0 157.876678 2638.0 161.035187 11242.0 177.012573 102523.0 189.012939 6108.0 191.028275 69530.0 217.007767 31782.0 235.879593 2775.0 238.061707 10004.0 264.078003 20474.0 266.056763 148739.0 294.088501 1089953.0 368.070984 467410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110578 PEPMASS=392.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-11-5-6-14-15(9-11)25-8-7-24-14)10-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-6,9H,7-8,10H2,(H,19,22)(H,20,21,23) INCHIAUX=QYYUAHHHRFEEOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110578 SCANS=8144 54.269371 2774.0 58.386902 2627.0 62.694538 2847.0 106.941177 2802.0 109.845497 2685.0 114.620148 2927.0 136.193039 3450.0 150.023407 3331.0 157.960052 3668.0 167.021088 3466.0 213.009644 20255.0 215.024673 19675.0 219.022491 2847.0 220.624878 3058.0 225.733017 3026.0 241.003952 223164.0 248.034286 3611.0 253.962021 3233.0 267.999237 2957.0 318.084229 19241.0 392.066956 5721948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110579 PEPMASS=426.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-2-8-15(9-3-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-6-4-13(21)5-7-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=NPGUTJIIJKEPJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110579 SCANS=8145 55.739571 3516.0 62.643188 3156.0 73.938438 3995.0 92.359978 5445.0 115.330063 3377.0 118.630768 3493.0 138.536652 3324.0 140.534378 3431.0 162.036148 3890.0 189.04808 5350.0 190.03241 4526.0 212.081558 105322.0 213.089371 43125.0 216.059036 5219.0 220.599762 3594.0 230.037827 90072.0 237.076752 4210.0 238.08429 6705.0 244.053421 837318.0 257.048584 238580.0 257.080017 4810.0 262.064514 63783.0 271.06424 2462560.0 299.059113 7692708.0 301.058746 4769.0 356.240784 4088.0 408.066132 13714.0 426.077606 1163758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110580 PEPMASS=424.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-2-8-15(9-3-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-6-4-13(21)5-7-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=NPGUTJIIJKEPJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110580 SCANS=8146 50.868172 3093.0 56.67979 2824.0 56.902981 2434.0 57.975182 29052.0 65.014107 19930.0 65.9981 20167.0 68.014221 3613.0 77.304916 3144.0 82.403557 3861.0 92.025429 46332.0 93.008904 3090.0 104.290253 5713.0 106.604401 3273.0 118.661484 3012.0 155.061646 312847.0 162.002106 88659.0 164.998764 114532.0 169.983902 66480.0 182.071304 4720.0 185.395477 3046.0 197.059448 11220.0 197.978729 594066.0 198.067032 13265.0 207.50441 3049.0 209.932556 11243.0 225.078369 936113.0 228.059525 15687.0 236.069855 5747.0 238.085541 4177.0 241.073853 33199.0 255.035355 25413.0 255.087921 4857.0 256.042633 408734.0 257.050446 334007.0 264.064484 3741.0 269.050385 52073.0 271.065887 122025.0 297.009338 4896.0 297.045197 107358.0 326.327881 3211.0 350.08139 178903.0 381.058197 5290.0 424.064392 2004130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110581 PEPMASS=448.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-2-8-15(9-3-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-6-4-13(21)5-7-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=NPGUTJIIJKEPJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110581 SCANS=8147 83.201813 3840.0 98.355118 3473.0 101.048973 3328.0 104.267418 4164.0 149.006271 3936.0 195.064438 5462.0 216.923828 3996.0 227.092896 4642.0 249.073746 50796.0 263.481659 3578.0 266.928772 4876.0 279.030762 61220.0 280.038208 152160.0 280.070801 6723.0 289.070618 6898.0 299.05835 4244.0 311.921448 3512.0 321.041138 40270.0 445.601685 4970.0 447.549927 72606.0 448.059448 8770724.0 450.537445 7227.0 558.492493 3771.0 607.760437 4069.0 855.240662 3723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110582 PEPMASS=849.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-2-8-15(9-3-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-6-4-13(21)5-7-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=NPGUTJIIJKEPJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110582 SCANS=8148 59.95467 3815.0 96.277893 4219.0 104.289574 4400.0 118.658653 4416.0 155.061478 32466.0 157.978699 3784.0 162.002167 8407.0 164.998779 5125.0 169.983444 4405.0 197.978592 49240.0 199.974121 4226.0 225.078629 94633.0 256.042969 44746.0 257.050293 35084.0 271.064209 5866.0 297.046631 4618.0 350.080811 14801.0 410.81012 3540.0 422.111328 25528.0 424.064331 413498.0 425.070953 4212.0 426.061249 70299.0 644.047241 3999.0 756.041077 3846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110583 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trioxsalen CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110583 SCANS=8149 82.082687 2898.0 104.281326 3163.0 105.653877 2518.0 106.444771 2624.0 109.102348 2475.0 129.069855 35899.0 141.070023 3972.0 142.077637 106709.0 145.064453 5445.0 145.10144 4494.0 155.085571 4085.0 157.10112 46864.0 167.085678 4253.0 170.072388 31007.0 173.079391 5258.0 173.096069 111141.0 183.079895 4535.0 185.096161 32876.0 186.067764 3045.0 201.091034 57574.0 214.062607 4262.0 228.18895 3477.0 229.0858 3497563.0 229.988586 3090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110584 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trioxsalen CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110584 SCANS=8150 57.201328 2798.0 78.847733 2994.0 79.0214 7072.0 79.129967 2560.0 92.357262 3019.0 115.054497 6165.0 118.626991 4499.0 128.061768 5868.0 129.069809 77368.0 131.08522 4851.0 141.069153 19961.0 142.077637 204677.0 143.084641 3103.0 145.064957 6995.0 145.100632 11529.0 152.062057 3583.0 155.08519 19372.0 157.066452 3426.0 157.101181 93484.0 158.071838 3992.0 167.085022 18158.0 170.072403 55174.0 173.095917 222609.0 182.027832 3010.0 183.080429 19839.0 185.096024 54882.0 186.066574 7005.0 197.706818 3096.0 201.090836 115460.0 214.062622 14825.0 228.077454 4782.0 229.085709 7545770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110585 PEPMASS=251.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trioxsalen CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110585 SCANS=8151 55.03442 2040.0 61.937729 2098.0 64.078499 2266.0 66.739258 2340.0 72.6241 2084.0 73.303413 2414.0 78.099777 2548.0 91.518532 2666.0 98.984154 56024.0 118.645973 2239.0 139.265427 2364.0 160.834595 2303.0 174.991913 10718.0 188.498856 5622.0 191.492523 11749.0 197.504105 20886.0 198.007446 3003.0 199.499863 5505.0 200.497375 53261.0 202.00119 2534.0 202.501328 3539.0 202.999893 55799.0 209.005844 4042.0 209.502457 5575.0 210.513245 4185.0 211.007889 20212.0 211.507751 38123.0 212.005356 319530.0 218.520874 7838.0 219.018768 3490.0 219.517349 81930.0 220.512787 3215.0 221.010056 8574.0 223.512726 27656.0 228.02388 5139.0 228.522385 38495.0 231.025024 13260.0 251.067642 455383.0 251.162506 10700.0 269.079224 17630.0 292.09436 5340.0 296.322845 2593.0 325.072937 3317.0 333.291718 2595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110586 PEPMASS=251.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trioxsalen CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110586 SCANS=8152 57.108131 2260.0 66.09539 1938.0 66.721123 2021.0 75.248039 1987.0 77.751289 2058.0 91.055237 2827.0 92.346519 2953.0 98.984177 155091.0 109.101387 2236.0 112.182213 2320.0 174.992096 16153.0 186.927567 2421.0 227.954346 9199.0 251.067612 180333.0 251.13028 24323.0 251.15744 23644.0 251.200058 17667.0 269.079559 4275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110587 PEPMASS=150.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxal CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110587 SCANS=8153 53.039349 128868.0 60.062561 64699.0 65.039253 345823.0 67.054993 2562767.0 75.153099 79872.0 79.054916 141127.0 94.06572 11577633.0 96.044991 151988.0 106.065598 4541657.0 106.073776 144990.0 109.052788 87396.0 122.060349 10156037.0 132.056961 77093.0 148.039932 101615.0 150.05513 56263688.0 168.06572 3857542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110588 PEPMASS=168.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxal CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110588 SCANS=8154 56.05048 12974.0 60.593239 6500.0 67.05484 34104.0 78.138474 7271.0 79.054688 30476.0 80.058189 34158.0 84.044922 8416.0 94.065666 219525.0 96.045151 8943.0 98.060226 10146.0 106.065453 82119.0 107.049469 15409.0 108.052841 77333.0 122.060303 358946.0 122.068138 16469.0 136.047729 58537.0 140.070831 26918.0 140.343399 7116.0 146.380157 6393.0 150.055099 6395624.0 168.065659 10923713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110589 PEPMASS=166.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pyridoxal CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110589 SCANS=8155 50.471191 5067.0 50.900311 5093.0 50.916729 4601.0 56.458351 5378.0 61.665039 5262.0 70.250183 4710.0 82.394096 5782.0 92.050247 6331.0 94.037613 5257.0 108.045593 309015.0 118.644073 5763.0 120.045303 10839.0 122.026962 7269.0 122.037491 190604.0 122.060982 9884.0 123.045464 8902.0 136.040314 54204.0 138.029449 17540.0 138.056137 866035.0 161.695053 5164.0 166.05101 705740.0 183.912964 9129.0 212.929703 6099.0 250.801376 5806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110590 PEPMASS=777.694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-thyroxine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110590 SCANS=8156 59.138531 110052.0 62.09433 103069.0 73.966682 118904.0 82.416924 105289.0 85.60199 113740.0 104.049957 132644.0 117.057793 1760786.0 118.065086 638587.0 118.673813 143932.0 126.790466 109140.0 134.946106 113272.0 168.079849 154968.0 169.064636 426875.0 181.063828 145993.0 196.076004 892504.0 197.05986 2086893.0 207.043915 490827.0 211.854034 182441.0 216.951263 1232899.0 223.062714 2664676.0 224.069427 1059157.0 225.055557 152564.0 232.946945 1101728.0 232.968781 133949.0 242.955002 254320.0 243.961456 243076.0 245.940491 139991.0 253.049637 479578.0 259.956085 2215502.0 309.948914 2488007.0 322.9552 3417183.0 323.96402 9544787.0 324.930664 133741.0 333.948151 460796.0 335.963318 690456.0 336.935364 848897.0 337.944214 1437311.0 345.833435 1238502.0 349.966614 2555930.0 350.976257 7072584.0 351.959808 1165726.0 358.843964 253194.0 360.821198 453478.0 361.943542 146553.0 378.949005 481426.0 379.953339 3038370.0 448.853119 1195810.0 449.862 133449.0 450.867981 2083655.0 460.855988 130453.0 461.865936 128638.0 464.847351 588639.0 476.871887 706640.0 477.882446 176522.0 478.866089 598069.0 488.850769 222794.0 506.860168 176110.0 576.765564 1099114.0 577.775879 154569.0 591.748779 223408.0 604.781555 2194083.0 608.97052 142632.0 633.762939 5240463.0 718.656433 645843.0 731.68866 27383066.0 760.667725 1064570.0 777.694092 30884292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110591 PEPMASS=775.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-thyroxine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110591 SCANS=8157 57.853439 52350.0 72.008873 1392487.0 86.684608 62388.0 104.316856 76559.0 126.905144 58792940.0 179.414764 60483.0 216.214371 68883.0 253.811035 256403.0 268.68869 65542.0 327.565521 71384.0 359.815521 359354.0 475.867126 139914.0 476.874451 353349.0 574.750977 1730002.0 588.763733 531174.0 603.778687 5539676.0 619.770264 99252.0 631.746826 117027.0 648.77594 740079.0 702.666138 301656.0 730.658936 89374.0 758.655518 1394182.0 775.681213 21850100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110592 PEPMASS=811.656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-thyroxine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110592 SCANS=8158 72.009003 19725.0 126.905121 995248.0 165.06955 3531.0 185.443665 4066.0 209.73172 15602.0 447.728912 3518.0 522.450623 3955.0 574.750183 21772.0 603.777771 91427.0 648.774109 5655.0 712.173584 3803.0 758.656677 19724.0 775.680847 1111639.0 811.658264 5196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110593 PEPMASS=564.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-m ethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O INCHI=InChI=1S/C32H39NO8/c1-7-39-27-17-21(8-10-24(27)34)30-29(32(36)41-13-12-40-18(2)3)19(4)33-23-14-22(15-25(35)31(23)30)20-9-11-26(37-5)28(16-20)38-6/h8-11,16-18,22,30,33-34H,7,12-15H2,1-6H3 INCHIAUX=FUOQAYXHADBSHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110593 SCANS=8159 65.00296 5435.0 67.018501 19418.0 68.997688 4251.0 78.065933 3380.0 82.747368 4767.0 83.013611 14825.0 85.512131 3148.0 91.019043 32614.0 92.388802 3825.0 95.013741 28388.0 108.021812 76605.0 109.029533 313268.0 111.008873 90947.0 123.008987 53873.0 124.016434 99125.0 125.141388 4157.0 137.060883 191335.0 139.003815 20752.0 149.048691 12672.0 173.293045 3367.0 181.037827 5116.0 211.192963 4171.0 236.129471 40788.0 239.058472 8033.0 267.089233 3694.0 278.119781 5802.0 280.096558 6651.0 282.113678 17668.0 288.12326 29724.0 294.112976 5932.0 296.129028 43428.0 342.135284 81398.0 343.140442 5800.0 354.135162 4827.0 356.152527 5015.0 359.871521 4794.0 370.166718 12349.0 371.173157 7293.0 382.572845 3587.0 386.140564 14185.0 388.11676 28330.0 389.125702 36977.0 390.134308 18237.0 396.143372 49002.0 397.152466 6089.0 398.164825 3987.0 402.135773 44319.0 403.142426 15920.0 404.150146 276000.0 410.158478 26481.0 411.168213 14670.0 412.176544 25915.0 414.135406 15873.0 416.110626 63148.0 418.164429 21567.0 426.192596 162682.0 430.128326 59992.0 431.13504 26930.0 432.144592 13073.0 460.174774 46541.0 506.216339 14568.0 520.199036 52592.0 534.21521 8246.0 535.221375 14049.0 549.240417 5877.0 564.260681 5591423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110594 PEPMASS=566.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-m ethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O INCHI=InChI=1S/C32H39NO8/c1-7-39-27-17-21(8-10-24(27)34)30-29(32(36)41-13-12-40-18(2)3)19(4)33-23-14-22(15-25(35)31(23)30)20-9-11-26(37-5)28(16-20)38-6/h8-11,16-18,22,30,33-34H,7,12-15H2,1-6H3 INCHIAUX=FUOQAYXHADBSHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110594 SCANS=8160 57.161678 3538.0 60.718281 3299.0 62.953522 3328.0 73.958351 3585.0 81.47023 3207.0 82.403259 3382.0 92.386459 3170.0 92.476021 3250.0 120.051437 2933.0 124.051971 4619.0 132.080338 6095.0 139.0755 32650.0 150.055069 5987.0 151.075455 13306.0 158.060471 6182.0 160.038818 28672.0 160.075699 19015.0 176.070328 45131.0 178.049789 329612.0 186.055206 26402.0 186.782242 3518.0 189.783386 3211.0 204.065536 317908.0 206.082733 4315.0 208.548569 4898.0 208.568237 7087.0 222.076355 28324.0 264.122284 18197.0 279.168793 3196.0 290.137543 4713.0 298.106384 6683.0 303.206238 4558.0 307.954681 3356.0 324.122864 96332.0 326.099976 13975.0 326.138336 12324.0 327.10907 4694.0 329.108429 3548.0 342.13327 806185.0 370.164215 37353.0 386.157867 6647.0 417.156769 5699.0 428.206238 3051136.0 432.145233 3718.0 434.159393 3502.0 462.190491 122260.0 523.69989 3281.0 566.270142 25796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110595 PEPMASS=588.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-m ethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O INCHI=InChI=1S/C32H39NO8/c1-7-39-27-17-21(8-10-24(27)34)30-29(32(36)41-13-12-40-18(2)3)19(4)33-23-14-22(15-25(35)31(23)30)20-9-11-26(37-5)28(16-20)38-6/h8-11,16-18,22,30,33-34H,7,12-15H2,1-6H3 INCHIAUX=FUOQAYXHADBSHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110595 SCANS=8161 58.377811 4603.0 64.768333 3916.0 73.39003 4074.0 77.099121 4586.0 110.480049 3848.0 205.575302 3891.0 209.435791 8016.0 229.958435 4140.0 267.016602 5310.0 320.123993 51667.0 364.113617 36440.0 406.166718 6884.0 428.146667 6424.0 428.205353 7874.0 429.152313 6174.0 440.114227 4144.0 459.976746 4848.0 471.986755 4693.0 530.213135 6988.0 558.203125 29420.0 559.217224 27878.0 573.230164 43253.0 584.577087 9917.0 588.25647 18656612.0 591.968018 17180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110596 PEPMASS=610.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-m ethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O INCHI=InChI=1S/C32H39NO8/c1-7-39-27-17-21(8-10-24(27)34)30-29(32(36)41-13-12-40-18(2)3)19(4)33-23-14-22(15-25(35)31(23)30)20-9-11-26(37-5)28(16-20)38-6/h8-11,16-18,22,30,33-34H,7,12-15H2,1-6H3 INCHIAUX=FUOQAYXHADBSHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110596 SCANS=8162 57.08733 2426.0 64.703163 2805.0 73.962303 3167.0 142.351318 2840.0 164.120071 3485.0 182.197128 2686.0 208.775558 12048.0 258.625122 3098.0 303.233704 4447.0 404.148712 12174.0 426.193359 12885.0 460.175171 3622.0 564.260559 284266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110597 PEPMASS=631.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(3-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc([N+](=O)[O-])c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-13-14-36(6)29(33(30,2)3)12-15-38(8)31(36)28(42)21-26-27-22-35(5,17-16-34(27,4)18-19-37(26,38)7)32(43)39-24-10-9-11-25(20-24)40(44)45/h9-11,20-21,27,29-31H,12-19,22H2,1-8H3,(H,39,43) INCHIAUX=PTPCWEVNYOLFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110597 SCANS=8163 92.665413 3841.0 104.34816 3566.0 107.037231 6636.0 112.985603 48737.0 136.202255 4577.0 137.035522 389723.0 154.97377 16505.0 178.034592 4518.0 208.23172 4012.0 222.961227 31197.0 266.958557 4300.0 290.948059 57204.0 301.627686 3431.0 358.936096 20579.0 412.509064 5133.0 426.924042 41784.0 465.334198 14586.0 494.913116 43263.0 562.906189 4508.0 571.35498 141869.0 616.339844 4085.0 627.238586 5509.0 631.376221 10833303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110598 PEPMASS=633.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(3-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc([N+](=O)[O-])c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-13-14-36(6)29(33(30,2)3)12-15-38(8)31(36)28(42)21-26-27-22-35(5,17-16-34(27,4)18-19-37(26,38)7)32(43)39-24-10-9-11-25(20-24)40(44)45/h9-11,20-21,27,29-31H,12-19,22H2,1-8H3,(H,39,43) INCHIAUX=PTPCWEVNYOLFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110598 SCANS=8164 91.054497 9638.0 93.070122 55168.0 95.049202 7428.0 95.085663 198013.0 97.064682 6952.0 97.101021 9485.0 105.069901 58488.0 107.085533 138224.0 109.064713 8358.0 109.101173 108830.0 118.645882 5802.0 119.085602 188583.0 121.064697 22043.0 121.101219 157592.0 123.080353 10743.0 123.116837 93912.0 125.096237 6844.0 131.085175 19513.0 133.101212 137198.0 135.080658 45352.0 135.11676 243902.0 137.096024 6702.0 137.132385 65783.0 139.111496 24098.0 143.085068 9396.0 145.101318 38776.0 147.116806 104921.0 149.096161 133423.0 149.132446 53644.0 157.101151 30066.0 159.116684 56035.0 161.096344 29030.0 161.132431 92595.0 163.111664 25733.0 163.147858 34792.0 169.101318 5750.0 171.116821 34820.0 173.132446 106935.0 175.11293 30220.0 175.148117 333471.0 177.127533 7372.0 177.163605 98408.0 183.115967 6574.0 185.132492 21683.0 187.148193 45192.0 189.12851 24346.0 189.163742 903163.0 191.141449 8017.0 191.179413 72561.0 197.132507 23963.0 199.148163 101720.0 201.127335 6312.0 201.163818 44225.0 203.142853 21514.0 203.179153 9156.0 211.148499 21152.0 213.1642 31371.0 215.143372 65502.0 215.179581 18854.0 217.158798 271141.0 217.194534 9437.0 219.174301 22183.0 225.163101 4983.0 226.658264 4289.0 227.143127 5629.0 227.179565 40119.0 229.15654 6390.0 229.195206 10486.0 231.174332 7992.0 233.189651 7156.0 235.168884 17037.0 239.180023 10129.0 241.195114 26705.0 243.210114 21782.0 245.189697 35973.0 247.10817 7464.0 251.180359 5980.0 253.194412 67109.0 255.211777 8151.0 257.162476 4479.0 257.188293 31048.0 259.204193 6567.0 261.123596 29686.0 265.196564 5408.0 267.210052 28023.0 269.19104 5410.0 269.226685 7328.0 271.205292 118875.0 277.180023 28284.0 283.206787 6026.0 285.221619 17852.0 287.140137 16761.0 293.22583 5090.0 297.221497 5066.0 301.155029 31978.0 303.488861 4910.0 307.245514 5000.0 311.236237 7916.0 327.169495 5449.0 333.25531 5071.0 341.184509 18152.0 355.20163 187540.0 381.178864 5335.0 389.320679 94876.0 407.330475 151676.0 411.229523 5471.0 419.232544 7858.0 433.24942 16342.0 435.269897 5589.0 437.242279 122805.0 449.24292 18621.0 449.342102 7220.0 467.351624 72697.0 485.280701 6243.0 555.354736 52989.0 573.368408 88515.0 629.27124 10361.0 633.389771 11046743.0 637.552917 19970.0 674.416016 29403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110599 PEPMASS=655.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(3-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc([N+](=O)[O-])c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-13-14-36(6)29(33(30,2)3)12-15-38(8)31(36)28(42)21-26-27-22-35(5,17-16-34(27,4)18-19-37(26,38)7)32(43)39-24-10-9-11-25(20-24)40(44)45/h9-11,20-21,27,29-31H,12-19,22H2,1-8H3,(H,39,43) INCHIAUX=PTPCWEVNYOLFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110599 SCANS=8165 50.459999 3146.0 71.381393 3627.0 83.010223 4102.0 104.271797 3713.0 124.685806 3745.0 162.024857 3388.0 408.413177 4004.0 472.726807 3623.0 595.349915 214182.0 651.052979 4484.0 655.372009 5356204.0 659.735046 6417.0 673.379089 5330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110600 PEPMASS=1263.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(3-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc([N+](=O)[O-])c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-13-14-36(6)29(33(30,2)3)12-15-38(8)31(36)28(42)21-26-27-22-35(5,17-16-34(27,4)18-19-37(26,38)7)32(43)39-24-10-9-11-25(20-24)40(44)45/h9-11,20-21,27,29-31H,12-19,22H2,1-8H3,(H,39,43) INCHIAUX=PTPCWEVNYOLFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110600 SCANS=8166 92.382004 12541.0 93.069023 9298.0 107.036827 17008.0 117.048172 8794.0 117.595558 7503.0 118.66214 10097.0 137.035599 936187.0 338.749512 9371.0 465.335999 42909.0 557.347717 13629.0 571.354736 309728.0 601.332153 16363.0 631.376282 25998664.0 632.380798 42375.0 1263.760132 177380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110601 PEPMASS=268.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[(methylamino)thioxomethyl]amino}carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C11H15N3O3S/c1-12-11(18)14-13-10(15)7-4-5-8(16-2)9(6-7)17-3/h4-6H,1-3H3,(H,13,15)(H2,12,14,18) INCHIAUX=IQOMOUXYZRGOAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110601 SCANS=8167 51.98568 2847.0 57.975182 64739.0 71.97847 28374.0 73.965683 2922.0 87.002136 128944.0 87.008232 4754.0 98.476318 3089.0 104.477303 2282.0 118.672523 2920.0 123.008881 36569.0 123.045288 31967.0 139.242432 2187.0 140.664642 2246.0 156.562988 2743.0 177.066833 3890.0 180.053894 318931.0 186.336792 2681.0 195.077393 1366878.0 204.041718 10090.0 205.061371 30043.0 219.064316 32503.0 221.842209 14787.0 234.088303 77418.0 237.033722 144421.0 268.075928 518190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110602 PEPMASS=270.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[(methylamino)thioxomethyl]amino}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C11H15N3O3S/c1-12-11(18)14-13-10(15)7-4-5-8(16-2)9(6-7)17-3/h4-6H,1-3H3,(H,13,15)(H2,12,14,18) INCHIAUX=IQOMOUXYZRGOAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110602 SCANS=8168 53.039108 3131.0 59.481121 2495.0 68.997124 4084.0 79.054321 11662.0 82.961838 3318.0 92.386391 3089.0 94.041634 4027.0 100.905327 3047.0 104.289467 3147.0 107.049042 3513.0 109.028214 5822.0 109.0644 4619.0 111.006706 2560.0 122.036003 15768.0 124.051651 26975.0 126.030907 18183.0 126.040543 2569.0 139.074982 81828.0 152.069916 4712.0 155.069611 16477.0 157.985031 2783.0 164.272797 2698.0 165.054291 4307076.0 176.331024 2713.0 181.07251 22431.0 197.091583 320023.0 212.037003 3739.0 214.052856 26611.0 235.387985 3260.0 239.047882 56507.0 244.391891 5870.0 251.255753 2962.0 258.403015 3183.0 270.089386 22807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110603 PEPMASS=292.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[(methylamino)thioxomethyl]amino}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C11H15N3O3S/c1-12-11(18)14-13-10(15)7-4-5-8(16-2)9(6-7)17-3/h4-6H,1-3H3,(H,13,15)(H2,12,14,18) INCHIAUX=IQOMOUXYZRGOAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110603 SCANS=8169 53.674191 2549.0 61.233379 2294.0 81.070374 3947.0 82.407509 2985.0 84.081078 2488.0 109.711647 2386.0 123.117393 9744.0 128.591934 2268.0 143.094055 15807.0 184.13266 3535.0 190.124496 3531.0 202.107422 11760.0 203.054825 5807.0 211.428879 3616.0 213.639404 5061.0 216.123154 2629.0 219.074173 24407.0 258.084686 12333.0 261.029785 1621348.0 274.060211 3097.0 279.039215 13899.0 292.071625 219800.0 296.048645 2479.0 302.055298 27051.0 310.048981 3765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110604 PEPMASS=537.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[(methylamino)thioxomethyl]amino}carboxamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C11H15N3O3S/c1-12-11(18)14-13-10(15)7-4-5-8(16-2)9(6-7)17-3/h4-6H,1-3H3,(H,13,15)(H2,12,14,18) INCHIAUX=IQOMOUXYZRGOAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110604 SCANS=8170 56.102032 2534.0 59.680489 2545.0 64.44236 2634.0 66.759018 2923.0 68.189484 2592.0 82.41713 2908.0 87.001709 10206.0 92.397034 2857.0 104.307091 3402.0 157.997894 3041.0 180.053802 26669.0 195.077469 104146.0 195.097717 3948.0 205.062607 3401.0 219.064026 3600.0 234.089554 3897.0 237.034393 10877.0 268.075958 268212.0 337.627594 2711.0 420.378204 3342.0 451.9328 2803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110605 PEPMASS=347.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-naphthyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboni trile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc2ccccc2c1 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(13-6-5-11-3-1-2-4-12(11)7-13)19-18(26-20(15)22)16(24)8-14(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=LLCHTTWOCWRAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110605 SCANS=8171 54.117371 3102.0 55.018391 45388.0 67.018211 43527.0 68.997498 5407.0 69.388733 3386.0 83.012917 100901.0 88.485802 3259.0 95.01252 4395.0 101.023422 24586.0 126.191307 3486.0 128.062332 4910.0 136.1978 3137.0 141.070251 3549.0 154.065277 8059.0 155.048843 51024.0 165.069702 12557.0 173.857422 3654.0 174.018646 49828.0 175.725632 3232.0 179.085403 5263.0 181.064835 6817.0 189.069107 16798.0 190.064514 51041.0 191.085037 15161.0 192.080887 6181.0 202.063034 7405.0 203.086868 36641.0 204.080261 26420.0 205.06427 15865.0 206.059784 6436.0 206.096802 4542.0 207.04306 12409.0 207.080597 17699.0 209.888046 4048.0 213.902893 3317.0 216.080276 41276.0 217.064209 7868.0 218.056778 44550.0 218.096588 19074.0 219.03978 15759.0 219.090424 21443.0 220.053314 4803.0 220.074768 30582.0 222.055542 6290.0 225.053635 16817.0 227.071167 4839.0 228.080292 46840.0 230.059494 77517.0 230.096008 79493.0 231.082138 51284.0 232.075439 72168.0 233.069534 22744.0 234.054123 4503.0 234.080826 14916.0 235.078415 20779.0 236.070984 5636.0 239.069305 23881.0 240.079102 23182.0 243.066147 5342.0 244.075256 59034.0 245.070709 18039.0 245.108017 7150.0 246.054626 441300.0 246.090179 62942.0 247.086807 103467.0 248.06929 29915.0 254.060318 3687.0 255.091278 14518.0 256.075439 122638.0 257.060516 14426.0 258.058411 10463.0 258.091064 130214.0 259.075531 18468.0 260.070129 39077.0 262.051758 4013.0 262.087006 6509.0 263.069489 47317.0 264.077515 59361.0 268.076691 4130.0 271.058319 4869.0 271.086334 19311.0 272.036743 4310.0 272.069702 108680.0 272.101685 4239.0 273.076843 220427.0 273.101715 19426.0 274.05191 7343.0 274.08551 83971.0 275.068085 34542.0 276.069977 4237.0 276.101501 27618.0 277.085938 28077.0 281.079742 29051.0 282.088959 56940.0 283.085968 19980.0 284.070251 94364.0 285.078003 15359.0 286.050171 7143.0 286.085876 193837.0 287.081909 7556.0 289.096375 21033.0 299.055237 29142.0 301.067047 20627.0 301.102936 58474.0 302.080658 973205.0 303.063477 86603.0 303.09668 5264.0 304.096039 48884.0 311.080902 19929.0 312.065033 201802.0 313.073029 142177.0 316.059998 12764.0 319.106873 37563.0 329.062897 50448.0 329.091461 105119.0 330.0755 1614370.0 344.055206 15771.0 346.089111 4741.0 347.102081 6768998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110606 PEPMASS=345.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-naphthyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboni trile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc2ccccc2c1 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(13-6-5-11-3-1-2-4-12(11)7-13)19-18(26-20(15)22)16(24)8-14(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=LLCHTTWOCWRAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110606 SCANS=8172 57.238701 2303.0 58.693821 2175.0 65.014168 321124.0 66.748032 2775.0 70.623543 2007.0 73.959801 2628.0 81.199631 2245.0 82.407043 3453.0 131.592514 2250.0 136.221527 2488.0 217.076706 2367.0 280.983795 4438.0 318.07785 12636.0 344.983612 4539.0 345.089661 3036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110607 PEPMASS=691.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-naphthyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboni trile CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc2ccccc2c1 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(13-6-5-11-3-1-2-4-12(11)7-13)19-18(26-20(15)22)16(24)8-14(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=LLCHTTWOCWRAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110607 SCANS=8173 52.85854 2468.0 65.014221 165986.0 66.936348 2890.0 81.842049 3004.0 104.286346 3474.0 118.657494 3408.0 140.825287 3477.0 200.829575 3148.0 215.506561 3324.0 302.490295 3574.0 318.077881 13837.0 345.087341 43259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110608 PEPMASS=500.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(3-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-2,3,4,5,6 ,7,9,10-octahydroacridine-1,8-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)ccc1O INCHI=InChI=1S/C32H37NO4/c1-7-37-27-14-20(10-13-24(27)34)28-29-22(15-31(3,4)17-25(29)35)33(21-11-8-19(2)9-12-21)23-16-32(5,6)18-26(36)30(23)28/h8-14,28,34H,7,15-18H2,1-6H3 INCHIAUX=FCEBOOGRMNVPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110608 SCANS=8174 54.343719 2847.0 78.19101 2723.0 83.751633 2674.0 99.544441 2433.0 161.679642 2661.0 209.212112 9585.0 273.704987 2576.0 360.050079 3243.0 362.210541 1017956.0 500.270752 4850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110609 PEPMASS=522.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(3-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-2,3,4,5,6 ,7,9,10-octahydroacridine-1,8-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)ccc1O INCHI=InChI=1S/C32H37NO4/c1-7-37-27-14-20(10-13-24(27)34)28-29-22(15-31(3,4)17-25(29)35)33(21-11-8-19(2)9-12-21)23-16-32(5,6)18-26(36)30(23)28/h8-14,28,34H,7,15-18H2,1-6H3 INCHIAUX=FCEBOOGRMNVPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110609 SCANS=8175 50.683319 2997.0 55.05957 3069.0 72.581879 2634.0 84.389442 2723.0 104.284126 3110.0 136.211227 3265.0 208.45314 11862.0 330.353363 3895.0 362.212006 15201.0 380.961761 3160.0 493.222351 13167.0 522.260864 2451721.0 540.273193 6285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110610 PEPMASS=476.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl}-2-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)prop-2-enenitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(OCCn2cc(C=C(C#N)C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C31H29N3O2/c1-22-11-12-23(2)30(17-22)36-16-15-33-21-27(28-9-5-6-10-29(28)33)18-26(19-32)31(35)34-14-13-24-7-3-4-8-25(24)20-34/h3-12,17-18,21H,13-16,20H2,1-2H3/b26-18+ INCHIAUX=UJRJYHZVRAYICR-NLRVBDNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110610 SCANS=8176 71.57251 4028.0 80.013496 7072.0 81.952812 3722.0 91.000359 4575.0 91.054314 16312.0 93.069839 9668.0 104.279716 5641.0 105.069847 65624.0 115.054207 8114.0 117.069458 29653.0 119.085541 8778.0 120.057091 9932.0 121.064682 39148.0 121.101212 115302.0 122.072144 5253.0 123.079857 19625.0 130.065353 8362.0 131.085403 27190.0 132.080658 199339.0 133.064392 4306.0 133.075577 9652.0 134.072739 8236.0 140.050369 6293.0 142.065079 35604.0 144.080734 37312.0 147.080215 21955.0 149.096054 436516.0 154.464325 4555.0 156.079895 5352.0 160.075562 324272.0 166.064713 18958.0 168.080338 5789.0 184.075562 20988.0 192.068161 21631.0 193.076157 89596.0 194.04715 1831036.0 195.054794 107646.0 195.090958 25107.0 196.06192 40822.0 197.069977 7681.0 207.033356 7668.0 207.055222 173830.0 209.070938 79560.0 211.086349 613673.0 221.07074 2371000.0 222.078506 706793.0 223.0867 70637.0 236.093842 4745.0 254.068222 227105.0 258.12677 5804.0 263.772064 4126.0 266.154114 68590.0 276.138153 25879.0 278.153107 21797.0 315.150513 5353.0 317.164703 16293.0 326.122253 6000.0 343.143585 8226779.0 345.159485 57744.0 354.163513 4750.0 380.19873 31174.0 386.876343 4456.0 458.235321 8033.0 476.232758 6919323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110611 PEPMASS=498.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl}-2-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)prop-2-enenitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(OCCn2cc(C=C(C#N)C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C31H29N3O2/c1-22-11-12-23(2)30(17-22)36-16-15-33-21-27(28-9-5-6-10-29(28)33)18-26(19-32)31(35)34-14-13-24-7-3-4-8-25(24)20-34/h3-12,17-18,21H,13-16,20H2,1-2H3/b26-18+ INCHIAUX=UJRJYHZVRAYICR-NLRVBDNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110611 SCANS=8177 65.408798 4597.0 71.177559 5254.0 82.390907 6002.0 118.648827 4813.0 136.197556 5831.0 136.216858 4731.0 164.266983 5093.0 213.849091 5857.0 226.951721 12084.0 233.067947 9981.0 260.131439 38352.0 278.15329 10901.0 367.141144 408017.0 385.142059 5329.0 409.226654 531264.0 498.214478 23266942.0 501.125702 8298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110612 PEPMASS=426.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZYMQVFLKTUJYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110612 SCANS=8178 59.91161 2248.0 64.246979 2357.0 66.054527 2223.0 73.953232 2834.0 83.069672 2759.0 104.284126 2298.0 110.04113 2864.0 111.952347 2391.0 113.998489 2294.0 118.655113 2803.0 158.060852 4305.0 176.071136 3401.0 184.039352 2932.0 199.123535 17428.0 213.10321 5622.0 229.099121 4752.0 269.09491 3966.0 295.090546 11351.0 380.141449 149662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110613 PEPMASS=380.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZYMQVFLKTUJYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110613 SCANS=8179 54.087029 2499.0 73.956146 3152.0 92.05043 5858.0 104.288483 2849.0 110.041107 95351.0 113.962143 2623.0 116.050461 17418.0 128.050446 59339.0 129.506012 3095.0 130.066208 88065.0 131.977417 2733.0 132.045502 11353.0 142.066223 11116.0 144.045258 78791.0 144.081436 3253.0 156.069107 21387.0 157.076981 5310.0 158.048141 54362.0 158.061142 113850.0 160.040192 79779.0 172.040588 5313.0 174.057571 3749.0 175.959 3157.0 176.071655 58004.0 183.093292 5541.0 184.0401 79106.0 197.108307 27229.0 199.123978 218653.0 201.103394 71559.0 202.050751 50002.0 213.103271 144401.0 215.1194 36688.0 229.098053 173013.0 243.113358 69217.0 243.947586 3357.0 245.09285 59020.0 269.093201 111231.0 275.103363 61493.0 295.088531 363993.0 380.141571 1569460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110614 PEPMASS=382.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZYMQVFLKTUJYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110614 SCANS=8180 58.98143 2904.0 66.571663 3213.0 70.065643 11674.0 75.571472 2638.0 79.741081 2626.0 104.273857 3038.0 114.427994 2880.0 118.640244 3541.0 128.049606 17334.0 130.065018 175000.0 136.194641 2995.0 144.043869 29228.0 146.059906 146567.0 148.687759 3216.0 157.076202 16944.0 157.956558 3667.0 158.059921 260807.0 173.071304 12646.0 185.047638 4397.0 186.054688 27822.0 187.122391 5159.0 199.122452 6471.0 201.066391 34876.0 214.044449 3079.0 215.117615 33269.0 216.148621 2828.0 231.112427 339425.0 233.813782 3468.0 243.112411 1409512.0 269.954803 6688.0 271.107147 4772980.0 272.266968 5976.0 284.138184 45469.0 324.197937 3492.0 350.192169 14174.0 382.165009 4380.0 382.221527 57397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110615 PEPMASS=404.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZYMQVFLKTUJYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110615 SCANS=8181 53.11187 3513.0 73.945389 4578.0 82.387459 3752.0 89.64135 2889.0 125.85598 3334.0 136.193832 4099.0 206.636215 3349.0 231.111526 5522.0 243.111954 20757.0 255.113464 3696.0 271.108246 21273.0 278.089355 3324.0 307.102203 7192.0 318.077942 5677.0 348.613129 5054.0 364.144104 7417.0 386.126343 28538.0 398.131134 3376.0 404.137329 8363884.0 406.238068 4923.0 422.145203 20187.0 426.119202 6705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110616 PEPMASS=230.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=LLXWDSPVRCKBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110616 SCANS=8182 66.773979 3126.0 72.045349 3899.0 73.458946 2098.0 80.916702 4243.0 82.029518 17906.0 92.42244 2479.0 98.024803 86925.0 99.008629 20521.0 111.032692 33935.0 130.087555 1146242.0 140.072174 27516.0 140.108383 9363.0 142.123978 40567.0 144.923492 2559.0 149.634232 2342.0 168.103165 197906.0 171.149857 2103.0 181.89769 37145.0 212.093109 402185.0 228.027496 3048.0 230.10347 64767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110617 PEPMASS=232.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=LLXWDSPVRCKBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110617 SCANS=8183 51.409611 2604.0 53.143909 2843.0 55.01836 22229.0 68.288857 2607.0 69.070312 230628.0 72.044823 6682.0 73.02877 90309.0 73.065292 15570.0 82.414253 2759.0 86.096687 2441399.0 97.065117 14243.0 100.03376 10390.0 100.039398 561198.0 101.023376 828371.0 112.03933 5041.0 115.075409 56263.0 118.050034 52104.0 119.034416 11973.0 126.055199 11687.0 128.238403 2976.0 132.101929 591818.0 153.375198 3657.0 168.101913 871963.0 174.127029 5801.0 186.112457 2000973.0 208.954803 6752.0 209.005081 5493.0 213.969284 15623.0 214.107254 785556.0 232.117722 161241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110618 PEPMASS=254.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=LLXWDSPVRCKBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110618 SCANS=8184 73.978188 2819.0 80.426422 2857.0 82.752113 2740.0 88.112289 29396.0 94.960136 2597.0 108.07843 13488.0 114.92112 2477.0 123.005234 13692.0 141.015839 504826.0 154.083786 202341.0 155.974167 6472.0 167.070206 141787.0 177.68573 3141.0 236.089386 3884.0 253.053879 3477.0 254.099701 3219367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110619 PEPMASS=461.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=LLXWDSPVRCKBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110619 SCANS=8185 59.869961 2167.0 72.758057 2674.0 80.073387 2860.0 80.400658 2630.0 82.432991 2565.0 85.796928 2608.0 92.576897 2322.0 97.261749 2205.0 98.024773 19609.0 102.20517 2626.0 107.920723 3030.0 112.420311 2292.0 130.087524 280096.0 140.072769 3283.0 142.123627 4646.0 158.028946 2906.0 168.103058 46689.0 210.255127 4990.0 212.069595 3276.0 212.093048 161933.0 230.103516 509635.0 266.858429 2784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110620 PEPMASS=447.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O INCHI=InChI=1S/C22H23ClN2O6/c1-13-18(21(27)31-10-9-30-15-7-5-4-6-8-15)19(24-22(28)25(13)2)14-11-16(23)20(26)17(12-14)29-3/h4-8,11-12,19,26H,9-10H2,1-3H3,(H,24,28) INCHIAUX=ZXCTXNAJJZYGNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110620 SCANS=8186 56.04995 835732.0 58.029209 3951.0 64.06102 2740.0 64.752937 3212.0 75.055603 151765.0 82.029007 4669.0 91.054321 5523.0 93.069847 25085.0 98.059967 68653.0 111.044006 5059.0 118.663689 3132.0 121.064758 88780.0 124.231247 2923.0 151.049942 78698.0 157.982346 3333.0 169.060593 85637.0 171.020905 18262.0 177.010498 5366.0 178.989212 5950.0 195.07637 3616.0 203.093872 4817.0 206.036102 6377.0 209.036316 58743.0 211.014786 38246.0 212.010452 85014.0 219.992828 5504.0 224.047165 41827.0 234.03186 17205.0 234.109344 3260.0 235.015182 778199.0 236.12822 5307.0 238.062546 27385.0 240.195267 2966.0 252.041779 29506.0 266.057343 280669.0 269.057495 4042.0 273.08728 4628.0 279.040894 39889.0 284.068146 6081.0 289.117584 491644.0 307.07373 11722.0 309.062897 1023199.0 310.083344 80026.0 353.088989 217252.0 373.083221 22481.0 390.112671 6327.0 404.125 655239.0 447.130859 1248756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110621 PEPMASS=445.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O INCHI=InChI=1S/C22H23ClN2O6/c1-13-18(21(27)31-10-9-30-15-7-5-4-6-8-15)19(24-22(28)25(13)2)14-11-16(23)20(26)17(12-14)29-3/h4-8,11-12,19,26H,9-10H2,1-3H3,(H,24,28) INCHIAUX=ZXCTXNAJJZYGNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110621 SCANS=8187 63.872681 2661.0 64.223289 2672.0 70.549492 2683.0 93.034538 556981.0 96.045967 4223.0 104.298309 3710.0 104.954117 6902.0 112.986023 4487.0 141.982635 43472.0 144.096176 3526.0 155.524155 2939.0 168.993347 12066.0 184.017471 24836.0 208.937561 5372.0 208.957443 5882.0 222.032242 33709.0 223.041336 3948.0 236.048721 17953.0 238.064392 6687.0 240.930679 4851.0 249.01918 23650.0 250.02829 12341.0 264.04364 18249.0 292.295654 3339.0 293.046661 4555.0 308.068481 5611.0 308.914307 4749.0 328.072601 4105.0 372.068726 2942.0 386.079926 6626.0 387.087982 307509.0 388.098297 3695.0 402.111298 1990925.0 430.095093 4294.0 445.117065 1340120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110622 PEPMASS=893.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O INCHI=InChI=1S/C22H23ClN2O6/c1-13-18(21(27)31-10-9-30-15-7-5-4-6-8-15)19(24-22(28)25(13)2)14-11-16(23)20(26)17(12-14)29-3/h4-8,11-12,19,26H,9-10H2,1-3H3,(H,24,28) INCHIAUX=ZXCTXNAJJZYGNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110622 SCANS=8188 75.055527 26561.0 78.835808 4348.0 89.817017 4015.0 90.280724 4019.0 92.900284 4427.0 93.069679 7409.0 98.060066 470739.0 107.50396 4942.0 120.617668 4619.0 121.064774 102558.0 137.380585 4300.0 142.049606 15478.0 151.049896 42855.0 155.738586 4293.0 157.981522 4371.0 169.060379 31392.0 176.271637 3731.0 193.995804 4830.0 209.036423 5397.0 211.015717 9522.0 212.010727 501370.0 224.046982 5910.0 233.16655 3979.0 235.015274 184951.0 236.127838 378441.0 238.064041 5465.0 252.04599 4829.0 262.107147 84761.0 266.057343 96455.0 289.117554 198857.0 309.06308 333590.0 310.083923 24266.0 334.614319 4974.0 353.088196 33722.0 362.67215 4713.0 404.124481 94907.0 447.131165 2335114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110623 PEPMASS=369.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-butyl-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-4H-pyrano[2,3-c]py razole-5-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2 INCHI=InChI=1S/C19H20N4O4/c1-3-4-5-12-16-15(11(8-20)18(21)27-19(16)23-22-12)10-6-13(24-2)17-14(7-10)25-9-26-17/h6-7,15H,3-5,9,21H2,1-2H3,(H,22,23) INCHIAUX=HBVIXPDQBSHIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110623 SCANS=8189 54.262901 2524.0 55.673302 2444.0 74.206757 3103.0 89.685707 2566.0 107.192284 2896.0 109.039597 4976.0 111.055618 3188.0 118.653877 3485.0 118.945343 2507.0 123.090897 4789.0 140.242432 2776.0 141.10231 22237.0 151.086334 54215.0 152.046692 12424.0 153.054779 5307.0 161.045624 11282.0 165.053986 15413.0 174.054932 4744.0 178.050415 3725.0 185.397369 3389.0 192.112366 17669.0 193.085526 5527.0 214.036896 14679.0 217.108215 175023.0 220.058411 5473.0 229.060486 173480.0 230.068481 4205.0 245.128876 3409.0 247.071182 50851.0 256.096191 5820.0 261.086609 13641.0 262.093933 27203.0 269.053436 6832.0 273.121521 24585.0 286.109283 23519.0 289.117859 4508.0 295.05661 3039.0 296.065491 6044.0 299.173004 3079.0 303.133362 1325861.0 304.141541 38992.0 308.065643 3957.0 310.080841 12862.0 314.112915 6346.0 323.08786 4929.0 327.120911 10560.0 329.136841 25812.0 342.144165 233056.0 352.127899 27053.0 369.155029 2191818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110624 PEPMASS=367.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-butyl-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-4H-pyrano[2,3-c]py razole-5-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2 INCHI=InChI=1S/C19H20N4O4/c1-3-4-5-12-16-15(11(8-20)18(21)27-19(16)23-22-12)10-6-13(24-2)17-14(7-10)25-9-26-17/h6-7,15H,3-5,9,21H2,1-2H3,(H,22,23) INCHIAUX=HBVIXPDQBSHIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110624 SCANS=8190 56.887932 2472.0 58.320881 2047.0 65.014107 122564.0 73.963257 2643.0 80.916473 3763.0 82.407753 3053.0 92.390617 3111.0 112.9851 4328.0 136.016266 4862.0 157.040924 6137.0 172.039429 5412.0 173.045609 2539.0 185.034531 3854.0 208.241226 11326.0 209.687424 2737.0 215.093185 78931.0 230.967026 10307.0 231.973846 2583.0 248.834564 2836.0 259.110077 3458.0 269.102386 2662.0 272.957275 3897.0 280.109375 3974.0 293.06778 10374.0 298.954498 4779.0 301.118378 2883.0 323.076843 11204.0 323.115082 66958.0 324.124176 25834.0 339.145416 15896.0 351.110352 32617.0 352.118988 40464.0 367.141205 1940557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110625 PEPMASS=361.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(4-chlorophenyl)methyl]-7-hydroxy-3-phenylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccc(Cl)cc2)c1-c1ccccc1 INCHI=InChI=1S/C22H15ClO3/c23-16-8-6-14(7-9-16)12-19-18-11-10-17(24)13-20(18)26-22(25)21(19)15-4-2-1-3-5-15/h1-11,13,24H,12H2 INCHIAUX=OZAJTLUKFFAXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110625 SCANS=8191 51.349701 2588.0 86.615982 2746.0 135.008911 18585.0 136.220245 3984.0 153.019867 3355.0 165.070206 4060.0 185.616501 2882.0 208.053024 21423.0 209.060745 478588.0 225.048416 6715.0 243.022186 27939.0 254.988632 4583.0 268.255371 2832.0 293.071686 3124.0 309.784332 2646.0 317.074097 11155.0 320.976044 11415.0 340.983521 15615.0 361.063995 3585790.0 362.866547 3468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110626 PEPMASS=363.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(4-chlorophenyl)methyl]-7-hydroxy-3-phenylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccc(Cl)cc2)c1-c1ccccc1 INCHI=InChI=1S/C22H15ClO3/c23-16-8-6-14(7-9-16)12-19-18-11-10-17(24)13-20(18)26-22(25)21(19)15-4-2-1-3-5-15/h1-11,13,24H,12H2 INCHIAUX=OZAJTLUKFFAXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110626 SCANS=8192 56.027672 2469.0 63.64817 2896.0 64.78743 2504.0 67.228348 2865.0 82.387543 3526.0 84.512604 2628.0 90.976677 5000.0 91.054329 4317.0 105.033363 4655.0 123.04406 6343.0 125.015251 73166.0 138.994415 3050.0 140.667023 2944.0 140.712219 2790.0 153.070419 4055.0 158.964645 3210.0 167.085388 63644.0 177.069702 11117.0 178.077835 5304.0 179.085495 5983.0 181.064606 26124.0 181.323654 2937.0 194.073303 3313.0 194.3069 2596.0 195.080322 147525.0 201.048737 2742.0 205.064285 5720.0 207.080093 102160.0 217.041382 2722.0 220.592392 2626.0 221.461456 2755.0 223.075089 308532.0 225.046371 53730.0 229.042145 3260.0 229.368103 2556.0 233.060287 3537.0 250.062378 2473.0 251.069794 249161.0 257.035858 12610.0 300.113647 11476.0 362.069794 3195.0 363.077576 2582153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110627 PEPMASS=385.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(4-chlorophenyl)methyl]-7-hydroxy-3-phenylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccc(Cl)cc2)c1-c1ccccc1 INCHI=InChI=1S/C22H15ClO3/c23-16-8-6-14(7-9-16)12-19-18-11-10-17(24)13-20(18)26-22(25)21(19)15-4-2-1-3-5-15/h1-11,13,24H,12H2 INCHIAUX=OZAJTLUKFFAXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110627 SCANS=8193 63.59684 2185.0 73.95388 2831.0 82.394722 3129.0 92.374397 2588.0 116.058128 2528.0 121.380547 2306.0 124.379753 2437.0 124.728188 2387.0 125.015182 45062.0 127.011879 12268.0 176.239136 2413.0 184.679626 2686.0 208.788818 10809.0 261.85553 2910.0 384.991943 45798.0 385.059296 750097.0 403.07373 3747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110628 PEPMASS=723.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(4-chlorophenyl)methyl]-7-hydroxy-3-phenylchromen-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccc(Cl)cc2)c1-c1ccccc1 INCHI=InChI=1S/C22H15ClO3/c23-16-8-6-14(7-9-16)12-19-18-11-10-17(24)13-20(18)26-22(25)21(19)15-4-2-1-3-5-15/h1-11,13,24H,12H2 INCHIAUX=OZAJTLUKFFAXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110628 SCANS=8194 50.59869 3024.0 54.544338 3179.0 59.119511 3010.0 60.54213 3292.0 75.428032 3053.0 82.407272 3587.0 83.286926 2845.0 92.386414 4903.0 102.144409 2912.0 104.294319 3377.0 104.382591 3471.0 118.660881 3231.0 137.329803 3234.0 208.456863 5864.0 208.477356 12033.0 209.061157 27944.0 227.569824 3394.0 270.855621 3612.0 361.064026 700638.0 547.806274 3191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110629 PEPMASS=470.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[1,4a-dimethyl-6-(methylethyl)(1,2,3,4,9,10,10a,4a-octahydrophenanthryl)]me thyl}(2-chloro-5-methylthiophenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(Cl)c(C(O)=NCC2(C)CCCC3(C)c4cc(C(C)C)ccc4CCC23)c1 INCHI=InChI=1S/C28H36ClNOS/c1-18(2)20-8-7-19-9-12-25-27(3,13-6-14-28(25,4)23(19)15-20)17-30-26(31)22-16-21(32-5)10-11-24(22)29/h7-8,10-11,15-16,18,25H,6,9,12-14,17H2,1-5H3,(H,30,31) INCHIAUX=NOZXVYCVTKLPLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110629 SCANS=8195 55.05463 13762.0 57.070271 4902.0 61.50415 2975.0 65.531357 3234.0 67.054283 4623.0 69.070236 24526.0 80.291229 3240.0 81.07032 28141.0 83.085777 32990.0 90.976578 5738.0 91.054176 3906.0 95.085381 23064.0 97.101227 37040.0 109.101196 45514.0 111.116608 21747.0 117.069809 57478.0 119.518173 3129.0 123.116791 84423.0 124.03418 5919.0 129.069855 22942.0 129.987274 12555.0 131.085495 196457.0 133.10112 65256.0 135.11618 5679.0 143.085754 37205.0 145.101303 47623.0 147.116562 24504.0 149.13205 7570.0 157.101486 26722.0 159.002838 134188.0 159.116928 164589.0 161.131454 4923.0 171.116623 45560.0 173.13237 570188.0 184.982101 1648774.0 185.132172 107880.0 186.979828 5116.0 187.148163 68831.0 199.148224 30766.0 202.008606 612419.0 213.164017 37626.0 214.008575 332631.0 216.024994 12332.0 227.178726 26645.0 228.024445 6343.0 232.020187 5607.0 232.49437 3605.0 255.211212 23155.0 265.961334 26219.0 269.225494 74538.0 428.179962 6400.0 470.227264 3757310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110630 PEPMASS=492.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[1,4a-dimethyl-6-(methylethyl)(1,2,3,4,9,10,10a,4a-octahydrophenanthryl)]me thyl}(2-chloro-5-methylthiophenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(Cl)c(C(O)=NCC2(C)CCCC3(C)c4cc(C(C)C)ccc4CCC23)c1 INCHI=InChI=1S/C28H36ClNOS/c1-18(2)20-8-7-19-9-12-25-27(3,13-6-14-28(25,4)23(19)15-20)17-30-26(31)22-16-21(32-5)10-11-24(22)29/h7-8,10-11,15-16,18,25H,6,9,12-14,17H2,1-5H3,(H,30,31) INCHIAUX=NOZXVYCVTKLPLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110630 SCANS=8196 65.497398 3221.0 75.244942 3186.0 81.014633 3770.0 101.168869 3473.0 123.624672 4137.0 123.874748 3341.0 137.192871 3060.0 208.447083 3685.0 308.101135 4295.0 323.093872 13894.0 324.096893 33423.0 334.244659 3531.0 477.183136 31102.0 489.403473 14816.0 492.209412 10404787.0 495.037659 16410.0 495.115143 5068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110631 PEPMASS=440.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(4-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(28-19(17)23)13-5-3-4-6-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=PZTQKEPOQFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110631 SCANS=8197 51.639622 2624.0 56.22773 2413.0 57.429249 2503.0 62.230801 2316.0 65.998253 528375.0 82.426849 2696.0 92.407181 3673.0 104.323532 3652.0 112.040497 1400987.0 117.034828 12036.0 123.776207 2804.0 161.02449 840555.0 215.671463 2637.0 233.153839 2697.0 235.926285 11211.0 315.000488 2890.0 355.981903 5176.0 393.971313 59422.0 403.216553 2892.0 428.630249 3391.0 440.01416 215156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110632 PEPMASS=442.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(4-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(28-19(17)23)13-5-3-4-6-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=PZTQKEPOQFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110632 SCANS=8198 68.013443 22200.0 68.997559 7068.0 86.023949 139495.0 92.381126 4930.0 95.049393 4407.0 114.055054 185562.0 115.410889 3093.0 121.028473 195816.0 129.057236 83053.0 154.077866 28383.0 163.038971 1249004.0 171.437836 4001.0 182.072617 13401.0 182.925613 6741.0 182.944077 191524.0 191.033813 83998.0 194.071701 5997.0 207.028564 40378.0 207.975677 240066.0 208.959885 24627.0 214.049789 34772.0 221.060394 22891.0 222.067749 27385.0 233.955521 28929.0 234.93927 6660.0 236.006912 8133.0 240.000534 7189.0 240.028946 395546.0 249.05452 651302.0 250.062271 414449.0 251.965775 21292.0 252.949265 5685.0 257.954865 4644.0 258.039459 66708.0 260.990753 152790.0 275.964752 34314.0 279.995117 7866.0 286.07077 600260.0 300.987061 26618.0 316.062378 24124.0 328.98053 3927081.0 367.992432 6179.0 368.975098 3985.0 377.973022 8170.0 395.986389 2275722.0 442.028198 2471299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110633 PEPMASS=464.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(4-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(28-19(17)23)13-5-3-4-6-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=PZTQKEPOQFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110633 SCANS=8199 54.051418 2973.0 60.967861 3114.0 88.596069 3300.0 95.184227 3428.0 118.662453 3485.0 136.036957 279982.0 157.075287 18012.0 158.078384 14992.0 167.006683 8013.0 177.062653 4284.0 185.071289 64291.0 186.074173 45692.0 208.408615 13387.0 211.0867 5197.0 249.053787 19875.0 250.059692 13096.0 251.063263 4687.0 289.080353 3208.0 290.089478 4122.0 300.076385 7424.0 304.945282 3613.0 323.094757 13588.0 324.098297 45939.0 325.091614 942997.0 326.094635 2255063.0 328.979248 25635.0 330.97876 67541.0 331.981842 42275.0 332.985138 5414.0 350.962463 84797.0 388.952789 5670.0 406.970764 6083.0 417.964661 4938.0 435.979126 4704.0 440.163544 3433.0 446.142731 3521.0 463.500793 47411.0 464.010315 3341371.0 464.163116 1287701.0 482.980682 6334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110634 PEPMASS=881.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(4-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(28-19(17)23)13-5-3-4-6-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=PZTQKEPOQFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110634 SCANS=8200 136.250244 4474.0 158.006607 4199.0 161.024582 941014.0 215.663193 4467.0 220.705872 4162.0 393.973022 96721.0 440.013947 1585870.0 1813.953247 4871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110635 PEPMASS=936.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rapamycin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42?,43+,44-,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-KQUODMAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110635 SCANS=8201 66.885117 9825.0 67.054611 11880.0 73.947647 10749.0 84.080971 301901.0 91.053879 11685.0 93.06974 15166.0 105.069633 24832.0 106.062866 80971.0 111.080299 11776.0 119.085411 20804.0 123.080521 25647.0 124.041283 13313.0 124.049507 213389.0 136.193954 11995.0 137.057419 112192.0 145.101379 85260.0 147.04216 15003.0 147.077881 15809.0 147.116638 13138.0 148.049667 20259.0 150.051941 81468.0 152.068054 503912.0 157.100952 12884.0 159.115784 18233.0 161.056442 19118.0 163.073196 19550.0 165.015579 68876.0 165.051498 84160.0 165.088257 55418.0 173.057602 103754.0 174.06546 12783.0 175.073013 15684.0 177.087997 51499.0 177.126923 11030.0 180.062775 139232.0 184.070969 15084.0 187.109634 17340.0 189.089584 13144.0 191.031494 24030.0 193.082947 74218.0 197.132431 24038.0 200.08107 19642.0 201.088226 50590.0 205.119766 695641.0 209.041901 3426990.0 214.472733 13817.0 217.11969 51878.0 221.11467 17682.0 225.300552 10837.0 228.112 58850.0 231.135132 18067.0 233.115097 12662.0 243.135025 10652.0 245.114441 288493.0 247.132401 20209.0 253.154968 45956.0 257.11377 52255.0 257.149933 17966.0 259.130157 310528.0 259.165863 52878.0 269.150208 40264.0 271.16626 58326.0 276.083405 84785.0 276.120728 87845.0 276.169739 20057.0 283.165405 146841.0 284.173096 92573.0 285.182037 1619466.0 287.15979 117135.0 295.167145 43866.0 297.18222 75241.0 301.176727 171915.0 303.191681 14629.0 305.210907 23377.0 307.166077 44336.0 308.171936 16544.0 309.184784 14252.0 311.162567 35716.0 311.197479 960457.0 313.176208 47453.0 313.213989 61012.0 315.193176 44958.0 320.109955 1250163.0 323.197968 48225.0 327.193695 93705.0 339.153656 19760.0 339.192871 66216.0 343.224548 175732.0 345.203033 2361011.0 349.212311 22961.0 353.248352 20001.0 355.224823 45888.0 357.237274 13417.0 363.217834 49908.0 365.201569 18121.0 365.246674 169226.0 367.224487 227624.0 371.255432 17231.0 377.20816 57280.0 379.22403 17179.0 381.239502 2039360.0 383.257996 182825.0 391.224518 147823.0 393.201263 21161.0 395.217743 133078.0 397.23233 355118.0 399.250244 385970.0 401.266815 45353.0 407.222534 97963.0 409.234436 5111918.0 411.251251 364686.0 413.267059 414964.0 415.246582 100976.0 417.19928 24201.0 425.229584 222020.0 427.24527 1082986.0 429.260529 290209.0 431.275848 80107.0 435.213806 136016.0 439.209717 69293.0 441.260254 844037.0 443.242859 14940.0 450.22113 15248.0 453.224335 977172.0 455.237823 78959.0 457.25473 399615.0 459.270477 361170.0 471.237396 150801.0 472.26413 16941.0 474.284546 214428.0 485.252777 109264.0 487.298187 22578.0 502.277863 56620.0 503.259857 53014.0 520.302185 18586.0 538.310364 56909.0 550.289368 14792.0 564.296326 77869.0 570.342285 50829.0 581.342834 48729.0 582.302063 228182.0 589.379211 15250.0 596.315063 47047.0 607.397095 704997.0 614.329285 665115.0 633.415161 59545.0 642.329834 124330.0 703.455322 148206.0 731.44696 115593.0 735.468872 25749.0 749.461914 25188.0 763.479919 100366.0 775.434326 48767.0 779.476929 19157.0 781.481201 41092.0 793.443848 23816.0 807.454834 20340.0 840.475403 14445.0 886.516052 45018.0 892.558472 46175.0 904.513062 295805.0 905.537354 18457.0 906.527832 17564.0 908.541626 104082.0 918.527222 58211.0 921.529236 77150.0 928.988586 17015.0 929.19751 56107.0 936.544189 75337152.0 943.97644 56964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110636 PEPMASS=958.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rapamycin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42?,43+,44-,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-KQUODMAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110636 SCANS=8202 66.738388 5152.0 69.034317 46621.0 70.881706 4273.0 73.038383 4668.0 87.045097 17792.0 97.066017 44623.0 98.005386 3967.0 101.060913 150020.0 112.986 20611.0 128.071945 35130.0 147.117996 50992.0 167.05896 166522.0 168.066895 112766.0 178.141724 4659.0 182.106461 3972.0 187.113159 17750.0 225.150681 24642.0 229.158829 29641.0 234.112076 4431.0 252.125824 8038.0 261.18631 64449.0 280.791168 4658.0 285.62854 4707.0 293.212372 8781.0 303.199066 5915.0 321.207581 186086.0 348.353943 5065.0 496.30896 9318.0 512.696472 5212.0 514.3172 8941.0 544.762695 4566.0 546.345276 63084.0 590.334717 125882.0 785.488464 5170.0 894.539978 7482.0 912.549683 2032405.0 958.207825 6800.0 958.544495 62348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110637 PEPMASS=912.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rapamycin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42?,43+,44-,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-KQUODMAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110637 SCANS=8203 66.740379 5222.0 69.034126 51024.0 83.050217 4602.0 85.02951 6878.0 85.958412 4105.0 87.045387 7506.0 90.68145 4651.0 97.06588 67250.0 101.060837 191694.0 112.985809 5949.0 121.066803 7376.0 125.061073 4934.0 126.056648 5195.0 128.071808 38636.0 137.097427 6831.0 147.040726 3922.0 147.117935 83944.0 157.965805 4896.0 167.059036 267280.0 168.066833 155689.0 181.124878 4204.0 187.112823 18656.0 190.124435 5002.0 195.827118 5631.0 217.76413 4063.0 225.150146 44111.0 229.15976 39574.0 234.11441 7665.0 236.238327 4018.0 246.16333 5534.0 252.124954 7800.0 261.18573 78514.0 293.214417 18745.0 303.197845 8168.0 303.413269 17240.0 321.207581 180508.0 339.217133 8531.0 346.184631 4049.0 373.241028 18637.0 436.880035 5565.0 461.259125 5053.0 496.309357 5066.0 511.65921 3957.0 514.316895 16227.0 528.337036 21753.0 546.34436 55120.0 572.327026 5582.0 590.334106 498925.0 623.829224 4691.0 912.549744 1904398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110638 PEPMASS=952.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rapamycin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42?,43+,44-,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-KQUODMAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110638 SCANS=8204 75.048042 3933.0 82.388802 6572.0 82.538551 5047.0 118.637917 4640.0 121.862823 4613.0 151.988434 4822.0 157.949127 5597.0 205.120178 21686.0 209.041962 19254.0 244.049988 9406.0 254.070419 7178.0 272.08136 19666.0 275.124359 10216.0 282.065643 5535.0 292.086975 6864.0 301.177673 20997.0 303.375854 9029.0 303.416016 11050.0 305.209229 7149.0 310.096222 7540.0 319.156677 5513.0 327.127472 5875.0 327.194305 7511.0 329.140503 8317.0 341.143005 4583.0 343.156555 8141.0 345.13681 7281.0 345.206512 10461.0 346.147644 5690.0 355.158966 11334.0 358.143433 6099.0 359.153198 6136.0 359.219574 9613.0 360.122192 7355.0 361.167511 24602.0 373.168884 26199.0 397.236755 21817.0 399.183594 5708.0 403.556885 4771.0 411.185059 11025.0 413.197815 9087.0 425.229431 22009.0 429.195648 20124.0 429.261719 34275.0 431.215698 7762.0 435.842926 4848.0 441.195801 10758.0 443.212067 20401.0 445.255707 7757.0 451.178009 6436.0 457.25531 40585.0 469.206055 5901.0 473.221039 192724.0 475.242523 5076.0 536.267944 55802.0 552.263306 41049.0 554.28302 18925.0 556.294861 6497.0 574.306274 5375.0 580.258118 320556.0 586.307251 24951.0 598.269043 176691.0 602.29895 22994.0 612.283813 350322.0 630.2948 564231.0 752.367432 59523.0 812.426941 37067.0 952.524414 3882941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110639 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(4-methylphenyl)benzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-15-8-10-17(11-9-15)25-16(2)22(24(27)29-13-12-28-3)20-14-21(26)18-6-4-5-7-19(18)23(20)25/h4-11,14,26H,12-13H2,1-3H3 INCHIAUX=AJNTUIBPGAXCGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110639 SCANS=8205 53.12225 2372.0 54.00629 2451.0 59.682281 2361.0 60.546089 2852.0 82.407677 2848.0 104.29805 2795.0 110.062111 2850.0 136.226746 3189.0 185.4207 3602.0 224.622543 3235.0 232.076233 4178.0 271.097626 10261.0 286.120483 29304.0 299.092804 42201.0 314.116699 3341056.0 358.141541 6814.0 390.165833 74856.0 390.294312 4443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110640 PEPMASS=412.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(4-methylphenyl)benzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-15-8-10-17(11-9-15)25-16(2)22(24(27)29-13-12-28-3)20-14-21(26)18-6-4-5-7-19(18)23(20)25/h4-11,14,26H,12-13H2,1-3H3 INCHIAUX=AJNTUIBPGAXCGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110640 SCANS=8206 56.010811 2694.0 58.270309 2702.0 63.51862 2811.0 63.88562 2512.0 65.120743 2885.0 65.169502 2758.0 66.650421 2944.0 81.222527 2931.0 104.296898 4108.0 111.846733 3161.0 136.224274 4627.0 412.15094 3839983.0 430.160339 40969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110641 PEPMASS=412.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)cc1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-2-4-13(5-3-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6+ INCHIAUX=OGQOQURVSVRVLR-GIDUJCDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110641 SCANS=8207 68.997467 8673.0 74.189919 6152.0 81.992996 14315.0 91.018661 7731.0 106.066147 24495.0 120.045273 6913.0 123.020073 48111.0 130.029602 180978.0 131.037369 70183.0 132.045273 208330.0 136.217041 8760.0 144.045197 64366.0 146.024658 168810.0 148.04007 30097.0 149.987549 24669.0 150.995499 103177.0 156.032974 135246.0 158.024521 687360.0 159.032715 7762.0 160.040253 79278.0 161.071365 67087.0 162.995239 54985.0 163.536102 5772.0 164.003159 40826.0 164.998627 90073.0 166.006973 63690.0 170.047714 9721.0 171.056366 39424.0 172.040268 50190.0 173.035904 11005.0 174.019516 27171.0 175.026581 8093.0 176.035034 25082.0 178.0065 13885.0 178.989655 43460.0 185.035416 12708.0 185.401749 7655.0 186.020035 78530.0 187.050919 49832.0 188.034424 10415.0 189.066879 959625.0 190.006317 33527.0 194.001251 457318.0 195.009308 33248.0 197.036591 9493.0 200.0224 486434.0 201.030624 55626.0 203.985245 9146.0 207.009338 10223.0 208.374649 29847.0 213.030457 290114.0 214.037796 120018.0 215.046158 482432.0 218.001801 60271.0 220.611176 6559.0 221.996262 84496.0 228.01741 25668.0 229.025452 55508.0 229.184982 6169.0 232.989182 22552.0 233.996552 97643.0 234.990738 7435.0 235.99855 9705.0 237.008072 44604.0 241.025604 249122.0 242.033203 13384.0 243.040497 176141.0 249.005829 50959.0 250.014862 32181.0 251.022736 64960.0 252.00798 5528.0 261.99118 521399.0 265.002045 115006.0 265.098785 14166.0 269.020477 38942.0 275.994049 39026.0 277.001984 131112.0 278.011993 11111.0 279.017395 377988.0 282.0047 107029.0 304.996582 327700.0 305.09259 33937.0 306.087158 8751.0 329.069397 9827.0 333.086945 7357.0 339.05481 12555.0 348.098694 411174.0 376.093414 87737.0 382.056122 23291.0 383.067871 614366.0 384.075623 496622.0 409.904816 11349.0 411.064362 62573.0 412.070404 25862390.0 414.248169 11545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110642 PEPMASS=414.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)cc1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-2-4-13(5-3-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6+ INCHIAUX=OGQOQURVSVRVLR-GIDUJCDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110642 SCANS=8208 53.817181 2631.0 71.298271 2919.0 73.751198 2942.0 85.607727 2750.0 108.080704 111412.0 118.51561 2637.0 119.646072 2766.0 120.080887 12006.0 129.228912 3001.0 157.972519 3334.0 191.984467 19519.0 194.000275 25447.0 195.009552 4463.0 196.015839 12757.0 206.000778 64624.0 206.272476 3415.0 208.016388 6247.0 215.021011 99316.0 219.979462 113925.0 223.550583 2735.0 224.010803 457890.0 236.010498 23427.0 237.989578 15736.0 240.004547 3056.0 244.047516 83884.0 247.02626 3582.0 249.005356 49415.0 249.989853 444594.0 260.289551 2877.0 265.439819 2956.0 265.749054 2645.0 267.999329 11005.0 279.016327 666588.0 283.970764 2925.0 297.026917 839242.0 307.011108 483178.0 320.042206 12730.0 339.074188 3268.0 396.0737 119512.0 414.084351 950427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110643 PEPMASS=436.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)cc1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-2-4-13(5-3-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6+ INCHIAUX=OGQOQURVSVRVLR-GIDUJCDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110643 SCANS=8209 60.733589 2598.0 75.573677 2567.0 80.783073 2967.0 175.064026 3177.0 191.78038 2476.0 203.726959 2990.0 226.874268 3291.0 436.066406 2886578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110644 PEPMASS=825.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)cc1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-2-4-13(5-3-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6+ INCHIAUX=OGQOQURVSVRVLR-GIDUJCDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110644 SCANS=8210 66.746643 3814.0 158.024719 5906.0 167.086502 3609.0 189.066986 7211.0 200.021683 4050.0 208.760849 15781.0 250.917068 3855.0 293.863312 3425.0 304.99826 4962.0 333.55545 3502.0 348.097931 5866.0 383.065887 5084.0 384.075043 6058.0 412.070129 534292.0 829.552979 4097.0 836.829834 4120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110645 PEPMASS=328.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[3-(2-chlorophenoxy)-4-oxochromen-7-yloxy]ethanenitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCOc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C17H10ClNO4/c18-13-3-1-2-4-14(13)23-16-10-22-15-9-11(21-8-7-19)5-6-12(15)17(16)20/h1-6,9-10H,8H2 INCHIAUX=MECHIQGDEOSJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110645 SCANS=8211 76.760033 7945.0 76.764458 6612.0 82.398323 5856.0 90.920776 5942.0 101.180969 4553.0 104.285042 7085.0 107.013222 8636.0 108.020844 6817.0 127.86525 4622.0 149.024536 4139.0 152.002258 5280.0 160.039215 134929.0 169.064148 8454.0 176.034302 77542.0 178.989487 23509.0 197.059189 40109.0 206.023193 8833.0 206.044724 198659.0 209.332932 7223.0 214.037933 10953.0 217.03804 16397.0 225.054291 808646.0 243.022949 5286.0 249.058807 6128.0 252.040909 10636.0 253.047852 30047.0 254.530289 4702.0 259.012878 5150.0 260.02298 4482154.0 273.031891 7711.0 286.748596 6017.0 288.017792 8301727.0 292.05957 21851.0 300.040802 21646.0 301.026062 19167.0 311.466797 5338.0 326.493744 25471.0 327.024994 8052.0 328.036377 27734878.0 329.588043 10772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110646 PEPMASS=350.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[3-(2-chlorophenoxy)-4-oxochromen-7-yloxy]ethanenitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCOc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C17H10ClNO4/c18-13-3-1-2-4-14(13)23-16-10-22-15-9-11(21-8-7-19)5-6-12(15)17(16)20/h1-6,9-10H,8H2 INCHIAUX=MECHIQGDEOSJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110646 SCANS=8212 56.83231 2658.0 56.979511 2421.0 63.750648 2516.0 82.402252 2860.0 88.490433 2690.0 257.038361 3909.0 327.082764 4806.0 350.018311 4077906.0 368.028687 23918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110647 PEPMASS=326.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[3-(2-chlorophenoxy)-4-oxochromen-7-yloxy]ethanenitrile CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCOc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C17H10ClNO4/c18-13-3-1-2-4-14(13)23-16-10-22-15-9-11(21-8-7-19)5-6-12(15)17(16)20/h1-6,9-10H,8H2 INCHIAUX=MECHIQGDEOSJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110647 SCANS=8213 64.035461 2297.0 67.913673 2387.0 79.156723 2533.0 104.285683 2943.0 150.995499 5863.0 165.982529 17610.0 166.991226 2675.0 189.932556 3693.0 214.018875 39127.0 222.03154 5150.0 226.026031 2975.0 230.013901 14994.0 241.988297 3525.0 242.014206 63982.0 245.00148 5799.0 257.000702 5418.0 258.009064 87137.0 279.85553 2562.0 284.995941 184305.0 286.003845 703659.0 299.011444 39065.0 305.985443 20549.0 313.30368 3003.0 326.022675 1275530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110648 PEPMASS=339.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-[4-(methylethyl)phenyl]-8-oxo-4H-pyrano[3,2-b]pyra n-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-10(2)11-3-5-12(6-4-11)16-14(8-20)19(21)25-17-15(23)7-13(9-22)24-18(16)17/h3-7,10,16,22H,9,21H2,1-2H3 INCHIAUX=VZVUHPNLAVYENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110648 SCANS=8214 64.145912 2287.0 66.445351 2315.0 73.9533 2561.0 77.846336 2090.0 83.012756 5372.0 127.630013 2467.0 137.05722 14439.0 181.064545 4684.0 196.038666 17348.0 206.060501 2528.0 208.075424 8883.0 209.078323 12382.0 227.068588 3043.0 230.05806 2992.0 236.070755 4556.0 238.08606 3838.0 239.118362 4140.0 250.124496 4199.0 252.065475 11873.0 262.047882 8340.0 263.056641 3308.0 265.108429 10704.0 266.117981 4448.0 274.11969 4820.0 276.101868 4547.0 279.052155 13325.0 280.059906 92653.0 293.128174 2522.0 294.111755 85494.0 304.096497 3233.0 315.882996 4098.0 321.121796 10061.0 322.106354 19439.0 328.139587 2637.0 339.13327 769970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110649 PEPMASS=337.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-[4-(methylethyl)phenyl]-8-oxo-4H-pyrano[3,2-b]pyra n-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-10(2)11-3-5-12(6-4-11)16-14(8-20)19(21)25-17-15(23)7-13(9-22)24-18(16)17/h3-7,10,16,22H,9,21H2,1-2H3 INCHIAUX=VZVUHPNLAVYENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110649 SCANS=8215 64.959381 2336.0 65.014191 86440.0 67.274162 2127.0 69.138397 2019.0 128.757324 2216.0 136.231766 2116.0 152.90799 2882.0 169.762451 2175.0 200.881317 9627.0 235.722961 2598.0 252.990021 2815.0 268.869019 10126.0 336.977905 2733.0 337.120422 2293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110650 PEPMASS=298.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C16H11NO5/c18-14(12-5-7-15-16(9-12)22-10-21-15)6-4-11-2-1-3-13(8-11)17(19)20/h1-9H,10H2/b6-4+ INCHIAUX=DXIFNBLJXZHOGP-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110650 SCANS=8216 51.023571 15449.0 53.03899 18209.0 65.038933 68172.0 65.981102 12717.0 76.031776 13928.0 77.034332 24144.0 77.038849 430568.0 78.046806 14996.0 89.039169 18487.0 92.367607 13214.0 95.049057 22461.0 101.03904 12553.0 102.045967 220205.0 105.033478 884186.0 107.79055 12382.0 118.04126 3272282.0 129.022537 22986.0 129.033493 641172.0 130.041321 2539952.0 133.028198 99704.0 146.036163 2336721.0 147.044052 1040314.0 148.039154 616793.0 149.023239 318355.0 152.034576 14613.0 157.039627 487621.0 159.031555 146038.0 162.030212 133584.0 163.038574 16404.0 165.070312 66103.0 166.064178 42450.0 166.077835 116523.0 176.03418 34859704.0 182.072845 13216.0 193.062439 16179.0 194.073776 104077.0 195.069397 22261.0 210.068497 22447.0 212.070648 63962.0 221.059906 53678.0 222.066971 89045.0 223.062164 31192.0 240.065201 705920.0 250.052261 14506.0 251.058273 58405.0 252.077423 20705.0 254.056885 26787.0 268.060211 1631763.0 280.059357 118614.0 281.066071 18547.0 298.070587 36086908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110651 PEPMASS=436.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(6-oxo-9-phenylhydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C21H17N5O4S/c1-30-20(29)14-9-5-6-10-15(14)24-16(27)11-31-21-25-17-18(22-12-23-19(17)28)26(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=IQSVGTXQYJXXFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110651 SCANS=8217 54.65654 3336.0 64.783524 2871.0 83.745338 3037.0 87.15271 3076.0 129.0979 3236.0 146.024353 7450.0 157.959518 2921.0 160.037125 2981.0 162.055054 19852.0 192.011414 12468.0 198.06601 65442.0 199.074554 26486.0 213.077362 71630.0 216.02269 58865.0 225.077087 49619.0 230.038116 501344.0 243.03334 161435.0 244.040878 32412.0 248.047241 35367.0 257.048859 1764132.0 283.807495 4014.0 285.043732 6457572.0 371.096222 4794.0 386.070068 61344.0 404.080872 245992.0 436.105835 643382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110652 PEPMASS=434.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(6-oxo-9-phenylhydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C21H17N5O4S/c1-30-20(29)14-9-5-6-10-15(14)24-16(27)11-31-21-25-17-18(22-12-23-19(17)28)26(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=IQSVGTXQYJXXFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110652 SCANS=8218 51.70863 2708.0 57.975288 7039.0 65.014061 23261.0 65.998108 15198.0 68.013931 3519.0 72.990028 3479.0 76.947922 2849.0 80.91671 6144.0 90.985863 556742.0 92.025307 34289.0 92.050461 273255.0 104.292778 4451.0 121.169189 2923.0 136.040421 1558998.0 136.216324 2837.0 141.045883 247197.0 157.968445 3615.0 160.874008 3190.0 164.018036 16205.0 183.045227 4521.0 184.052094 7089.0 189.044235 3198.0 194.027496 3789.0 198.241852 3028.0 199.062485 3528.0 208.007538 7432.0 209.046906 4861.0 211.062729 577345.0 222.022751 23558.0 222.054214 5388.0 225.078751 19323.0 226.07402 20189.0 227.056931 7361.0 229.9655 23967.0 241.019516 20455.0 241.073517 17711.0 242.026947 320223.0 243.034393 68684.0 252.052551 3357.0 255.034485 27816.0 257.050446 523760.0 283.029999 40304.0 297.046722 7397.0 297.914795 4212.0 297.951569 37857.0 301.097351 6461.0 316.121826 7324.0 328.084686 19814.0 360.111969 23035.0 402.066864 24783.0 410.002411 3764.0 434.093109 1241381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110653 PEPMASS=458.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(6-oxo-9-phenylhydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C21H17N5O4S/c1-30-20(29)14-9-5-6-10-15(14)24-16(27)11-31-21-25-17-18(22-12-23-19(17)28)26(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=IQSVGTXQYJXXFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110653 SCANS=8219 50.80899 2903.0 65.281967 3553.0 66.73391 3384.0 89.182518 4180.0 118.637398 3955.0 122.819237 3074.0 130.120514 3172.0 156.041702 5103.0 175.456161 4209.0 214.04657 5453.0 235.059341 52589.0 246.019592 41251.0 259.417633 3590.0 265.015259 225896.0 266.022858 417261.0 275.053467 17580.0 279.030914 20038.0 307.025024 104844.0 307.060913 4684.0 332.515045 3342.0 366.094482 4000.0 426.062347 236866.0 458.088898 8495819.0 460.647858 3801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110654 PEPMASS=869.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(6-oxo-9-phenylhydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C21H17N5O4S/c1-30-20(29)14-9-5-6-10-15(14)24-16(27)11-31-21-25-17-18(22-12-23-19(17)28)26(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=IQSVGTXQYJXXFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110654 SCANS=8220 62.306961 4277.0 70.674347 3958.0 73.959373 3771.0 77.258186 3352.0 87.326813 3622.0 90.985832 27449.0 92.050468 4368.0 104.076157 3518.0 118.664429 5693.0 136.040237 64175.0 139.539932 3588.0 141.046082 15466.0 183.027298 3547.0 185.403046 3487.0 204.674454 3943.0 211.010239 5268.0 211.062973 22254.0 220.593262 3736.0 220.658249 3749.0 242.0271 7495.0 257.050903 18589.0 434.09317 179828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110655 PEPMASS=442.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dim ethylhydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C21H23N5O4S/c1-6-29-15-8-7-13(9-16(15)28-5)20-24-14(11(2)30-20)10-31-21-25-17-18(26(21)4)22-12(3)23-19(17)27/h7-9H,6,10H2,1-5H3,(H,22,23,27) INCHIAUX=HPABXSZOVHFBKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110655 SCANS=8221 63.74181 3412.0 66.725937 3124.0 81.221657 2801.0 88.908546 3394.0 105.069489 2967.0 108.730949 3778.0 128.136032 3294.0 136.196182 3288.0 150.054855 143771.0 157.955917 4666.0 174.291428 3300.0 178.086227 174682.0 197.048752 14637.0 197.403183 3062.0 210.422379 4350.0 215.705627 3185.0 217.075027 3875.0 218.081009 456914.0 241.330093 3216.0 246.112183 4806626.0 287.138672 4031.0 432.640045 3676.0 442.153564 1572427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110656 PEPMASS=464.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dim ethylhydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C21H23N5O4S/c1-6-29-15-8-7-13(9-16(15)28-5)20-24-14(11(2)30-20)10-31-21-25-17-18(26(21)4)22-12(3)23-19(17)27/h7-9H,6,10H2,1-5H3,(H,22,23,27) INCHIAUX=HPABXSZOVHFBKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110656 SCANS=8222 79.531769 3209.0 87.200737 2761.0 104.270569 4420.0 105.069321 4025.0 117.948372 2832.0 126.765862 2859.0 149.05867 3422.0 150.054672 48992.0 157.951263 4064.0 178.086258 60810.0 211.523987 3775.0 218.0233 98995.0 218.080948 154193.0 219.030899 438781.0 246.112152 937195.0 398.21347 3321.0 434.088257 6087.0 464.135803 3853701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110657 PEPMASS=440.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dim ethylhydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C21H23N5O4S/c1-6-29-15-8-7-13(9-16(15)28-5)20-24-14(11(2)30-20)10-31-21-25-17-18(26(21)4)22-12(3)23-19(17)27/h7-9H,6,10H2,1-5H3,(H,22,23,27) INCHIAUX=HPABXSZOVHFBKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110657 SCANS=8223 60.53931 2321.0 66.455559 2164.0 70.311836 2315.0 80.40551 2139.0 83.809914 2473.0 85.798203 2621.0 89.931427 2498.0 92.38028 3902.0 99.166908 2668.0 104.286118 3736.0 107.672256 2926.0 156.100296 2335.0 157.419281 2509.0 194.026764 284455.0 195.034668 50774.0 209.286865 4567.0 220.646561 2467.0 235.925247 10846.0 297.15744 2539.0 440.139557 150139.0 440.207642 5685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110658 PEPMASS=209.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(N-phenylcarbamoyl)amino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1)C(=O)O INCHI=InChI=1S/C10H12N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)(H2,11,12,15) INCHIAUX=SWIUEMANOAFYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110658 SCANS=8224 90.055008 3306384.0 92.049423 16657.0 94.065247 13312.0 104.304817 4227.0 104.829163 2657.0 120.044342 70021.0 143.2547 2529.0 163.086212 18980.0 167.337936 2348.0 203.938736 4821.0 209.095169 23221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110659 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(N-phenylcarbamoyl)amino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1)C(=O)O INCHI=InChI=1S/C10H12N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)(H2,11,12,15) INCHIAUX=SWIUEMANOAFYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110659 SCANS=8225 51.97102 2245.0 60.61554 2018.0 87.924988 17184.0 87.980988 3147.0 88.040253 2214141.0 103.920174 31270.0 104.307037 2325.0 114.019386 12146.0 118.993217 16168.0 119.914833 2799.0 123.946808 5587.0 158.0 2523.0 159.860336 2610.0 162.982864 76918.0 162.997452 2764.0 163.845688 2569.0 179.93692 11264.0 185.469513 2287.0 193.404083 2248.0 198.450302 2063.0 206.972397 35589.0 207.077072 3930.0 309.248749 2200.0 392.542938 2478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110660 PEPMASS=231.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(N-phenylcarbamoyl)amino]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1)C(=O)O INCHI=InChI=1S/C10H12N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)(H2,11,12,15) INCHIAUX=SWIUEMANOAFYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110660 SCANS=8226 87.705383 2171.0 97.883186 2320.0 112.036743 987997.0 116.046516 5626.0 138.015915 125165.0 153.062485 2558.0 231.073456 466572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110661 PEPMASS=415.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(N-phenylcarbamoyl)amino]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1)C(=O)O INCHI=InChI=1S/C10H12N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)(H2,11,12,15) INCHIAUX=SWIUEMANOAFYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110661 SCANS=8227 65.3908 2693.0 73.972656 2707.0 81.712959 2485.0 88.040131 2464616.0 92.050774 3910.0 92.405037 2842.0 103.44603 2706.0 110.978737 3118.0 114.019257 19310.0 116.928368 31129.0 118.686447 3423.0 136.250656 3434.0 207.077042 1516262.0 209.957703 5775.0 227.957199 5759.0 346.993927 12983.0 370.638885 2811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110662 PEPMASS=424.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-15-22(24(28)30-12-11-29-2)19-13-21(27)17-8-4-5-9-18(17)23(19)26(15)14-16-7-3-6-10-20(16)25/h3-10,13,27H,11-12,14H2,1-2H3 INCHIAUX=HNOSTIQCHMQMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110662 SCANS=8228 55.990219 2582.0 59.049759 3948.0 75.945824 2655.0 90.183823 2544.0 94.902359 2851.0 111.15609 2927.0 125.015137 583174.0 127.012154 16199.0 210.074905 4807.0 222.055298 28760.0 223.062424 1921789.0 236.071747 6781.0 267.087708 14450.0 320.083008 152561.0 348.07782 4527639.0 392.105927 13997.0 424.125031 119499.0 424.257477 3208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110663 PEPMASS=446.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-15-22(24(28)30-12-11-29-2)19-13-21(27)17-8-4-5-9-18(17)23(19)26(15)14-16-7-3-6-10-20(16)25/h3-10,13,27H,11-12,14H2,1-2H3 INCHIAUX=HNOSTIQCHMQMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110663 SCANS=8229 63.087662 3312.0 73.960983 3193.0 74.08654 2493.0 74.139519 2594.0 104.297493 2697.0 106.260101 2756.0 138.087677 2796.0 223.062744 2959.0 232.129822 3195.0 279.834198 2712.0 314.116058 20587.0 321.09494 12929.0 342.09906 10619.0 348.078094 17123.0 386.817627 2949.0 388.072998 5377.0 391.333557 2832.0 400.139709 13912.0 400.195679 2936.0 428.133972 3317.0 435.127472 4932.0 446.111542 2451836.0 464.121948 26373.0 487.138672 135208.0 504.172455 3189.0 587.321716 2937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110664 PEPMASS=422.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-15-22(24(28)30-12-11-29-2)19-13-21(27)17-8-4-5-9-18(17)23(19)26(15)14-16-7-3-6-10-20(16)25/h3-10,13,27H,11-12,14H2,1-2H3 INCHIAUX=HNOSTIQCHMQMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110664 SCANS=8230 56.378841 2342.0 92.409752 2263.0 104.320633 2409.0 118.694893 3190.0 136.255493 3812.0 150.051758 2406.0 158.0242 2945.0 194.061005 34681.0 195.068909 23680.0 210.118286 4563.0 212.072769 2938.0 221.047455 3274.0 222.055786 6336.0 223.064468 5133.0 238.051697 35650.0 239.058151 22625.0 266.082184 18080.0 282.076324 3177.0 297.100525 1184725.0 385.106842 2632.0 421.97348 4607.0 422.116089 108797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110665 PEPMASS=845.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-15-22(24(28)30-12-11-29-2)19-13-21(27)17-8-4-5-9-18(17)23(19)26(15)14-16-7-3-6-10-20(16)25/h3-10,13,27H,11-12,14H2,1-2H3 INCHIAUX=HNOSTIQCHMQMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110665 SCANS=8231 59.718819 3129.0 62.282421 3122.0 64.413223 3338.0 82.423317 4421.0 86.149628 3322.0 88.774559 3783.0 92.406723 4370.0 164.927048 3929.0 194.061432 4524.0 195.068741 4177.0 223.061905 4011.0 238.050583 15237.0 239.057846 4615.0 266.08194 5002.0 297.100372 892951.0 303.973175 4605.0 390.85321 3663.0 422.116364 472435.0 863.926147 4402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110666 PEPMASS=322.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=SOHLZANWVLCPHK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110666 SCANS=8232 52.15453 2602.0 58.28072 2156.0 58.613548 2156.0 66.126289 2443.0 68.997726 4457.0 69.034103 2697.0 71.013489 3156.0 92.414886 2318.0 96.992928 572577.0 99.008652 51082.0 107.050262 11653.0 114.110817 2361.0 131.049973 3184.0 133.065582 13282.0 139.998871 35741.0 156.79567 2408.0 161.06015 40516.0 171.066925 2816.0 205.050232 1129770.0 210.112381 2967.0 210.131927 3276.0 214.072281 19443.0 248.05571 64387.0 321.980255 5806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110667 PEPMASS=346.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=SOHLZANWVLCPHK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110667 SCANS=8233 57.144859 2997.0 72.785378 2882.0 73.948769 3241.0 77.735336 2787.0 91.054718 11459.0 118.650711 2866.0 131.046707 13035.0 138.016327 4566.0 189.1633 3251.0 191.273636 2880.0 194.664078 3009.0 201.052292 13108.0 210.561539 4443.0 228.626602 2451.0 229.046326 13962.0 246.014542 10362.0 246.073303 1686935.0 290.062958 2013035.0 346.125336 830135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110668 PEPMASS=645.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=SOHLZANWVLCPHK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110668 SCANS=8234 53.218521 3029.0 72.452766 3085.0 96.992973 497936.0 99.008682 36273.0 105.97142 3071.0 107.04985 6377.0 117.695007 3337.0 131.05127 3084.0 133.066147 5960.0 139.99913 22648.0 161.060654 42385.0 205.050507 928707.0 214.072189 55992.0 248.05629 483228.0 248.098816 4531.0 322.129395 473065.0 464.992126 4125.0 628.844177 3313.0 638.280518 3367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110669 PEPMASS=368.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=SOHLZANWVLCPHK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110669 SCANS=8235 62.982231 17511.0 87.065353 2371.0 87.97702 4003.0 91.05426 33103.0 92.057327 11398.0 107.356934 2492.0 117.987534 32802.0 132.003571 3035.0 136.201736 3228.0 147.965424 2385.0 153.028534 230335.0 159.997025 3248.0 165.054214 3742.0 166.057693 2762.0 187.098785 4525.0 243.826187 2489.0 251.028687 97815.0 268.055084 823538.0 294.03421 46688.0 301.5466 2547.0 368.107269 609264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110670 PEPMASS=486.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(6-bromo(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2-imino-3-[4-(trifluorome thoxy)phenyl]-1,3-thiazolidin-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C1SC(=Cc2cc3c(cc2Br)OCO3)C(=O)N1c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C18H10BrF3N2O4S/c19-12-7-14-13(26-8-27-14)5-9(12)6-15-16(25)24(17(23)29-15)10-1-3-11(4-2-10)28-18(20,21)22/h1-7,23H,8H2/b15-6-,23-17? INCHIAUX=OANOOHBHIQYVIB-QQEYPCJJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110670 SCANS=8236 94.493721 4257.0 123.857323 3798.0 130.822433 3385.0 153.48851 3484.0 157.966232 3836.0 160.017166 6167.0 176.031723 4630.0 177.000137 31560.0 178.008224 1318476.0 179.015778 30410.0 189.041031 5035.0 189.995483 5988.0 192.995316 292803.0 203.004349 8116.0 203.043015 43193.0 204.995773 29297.0 206.003067 487395.0 207.010849 70208.0 220.006241 46323.0 226.916107 6189.0 229.021652 13699.0 229.121826 4167.0 231.565857 4638.0 243.237732 4027.0 250.934082 8989.0 256.926086 22953.0 257.302948 3669.0 279.083832 3578.0 407.030426 3397934.0 408.037109 39986.0 484.19928 4333.0 486.956757 9808531.0 489.743591 6330.0 684.287415 4170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110671 PEPMASS=484.942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(6-bromo(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2-imino-3-[4-(trifluorome thoxy)phenyl]-1,3-thiazolidin-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C1SC(=Cc2cc3c(cc2Br)OCO3)C(=O)N1c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C18H10BrF3N2O4S/c19-12-7-14-13(26-8-27-14)5-9(12)6-15-16(25)24(17(23)29-15)10-1-3-11(4-2-10)28-18(20,21)22/h1-7,23H,8H2/b15-6-,23-17? INCHIAUX=OANOOHBHIQYVIB-QQEYPCJJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110671 SCANS=8237 52.38892 2697.0 55.609192 2982.0 57.975231 173167.0 78.918694 168117.0 84.990898 5801.0 110.236794 3555.0 132.021835 4605.0 132.032974 121629.0 132.043961 5536.0 132.410416 4031.0 181.022263 7190.0 188.876999 3063.0 201.028442 1708177.0 266.98764 3702.0 304.982605 4025.0 328.983154 3683.0 378.979828 19868.0 444.970642 17239.0 464.976349 21770.0 484.941772 1363653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110672 PEPMASS=508.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(6-bromo(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2-imino-3-[4-(trifluorome thoxy)phenyl]-1,3-thiazolidin-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C1SC(=Cc2cc3c(cc2Br)OCO3)C(=O)N1c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C18H10BrF3N2O4S/c19-12-7-14-13(26-8-27-14)5-9(12)6-15-16(25)24(17(23)29-15)10-1-3-11(4-2-10)28-18(20,21)22/h1-7,23H,8H2/b15-6-,23-17? INCHIAUX=OANOOHBHIQYVIB-QQEYPCJJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110672 SCANS=8238 70.621964 3024.0 73.829613 3011.0 83.060997 2789.0 115.948952 3143.0 121.064751 35201.0 124.42366 2588.0 135.117477 3865.0 161.096054 12546.0 176.333359 2852.0 185.366379 3059.0 189.101639 5185.0 207.236938 2883.0 282.826355 2818.0 329.223145 5055.0 407.029297 5248.0 445.236389 11956.0 447.256409 4734.0 490.240845 3639.0 491.249207 31555.0 508.257141 20158.0 508.938812 1089844.0 509.253876 186751.0 526.947937 22915.0 549.964905 96772.0 641.230835 3666.0 647.88501 3160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110673 PEPMASS=341.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-(tert-butyl)-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[3,2-d]pyrazole- 5-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)ccc1O INCHI=InChI=1S/C18H20N4O3/c1-18(2,3)15-14-13(9-5-6-11(23)12(7-9)24-4)10(8-19)16(20)25-17(14)22-21-15/h5-7,13,23H,20H2,1-4H3,(H,21,22) INCHIAUX=KWNGCDRVFPCQSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110673 SCANS=8239 51.116089 2741.0 57.02116 3113.0 57.070381 52515.0 88.324158 3339.0 105.160217 2711.0 124.05162 18104.0 141.102005 17835.0 153.119675 3029.0 161.04538 12691.0 166.097885 24702.0 186.042709 4090.0 187.04982 3832.0 192.064987 24110.0 192.112915 36322.0 201.065796 56113.0 202.08403 4459.0 217.108154 441905.0 218.110947 4844.0 218.336151 3429.0 219.076202 287684.0 243.112045 19021.0 245.090958 13665.0 245.127838 5195.0 248.393875 2847.0 258.085785 23479.0 258.111847 23300.0 259.108856 4191.0 259.142883 5191.0 260.115479 16795.0 261.122009 13039.0 268.070709 5062.0 275.13855 2762044.0 276.146149 82798.0 285.095428 4261.0 296.133026 3299.0 299.126526 3772.0 301.142548 17342.0 309.137115 5726.0 314.149628 92082.0 323.147888 4500.0 324.133087 13278.0 326.135162 6063.0 341.160248 4119681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110674 PEPMASS=339.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-(tert-butyl)-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[3,2-d]pyrazole- 5-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)ccc1O INCHI=InChI=1S/C18H20N4O3/c1-18(2,3)15-14-13(9-5-6-11(23)12(7-9)24-4)10(8-19)16(20)25-17(14)22-21-15/h5-7,13,23H,20H2,1-4H3,(H,21,22) INCHIAUX=KWNGCDRVFPCQSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110674 SCANS=8240 54.256531 2298.0 59.472099 2154.0 60.164902 2356.0 61.58252 2350.0 65.014122 45412.0 86.343239 3133.0 92.378967 3332.0 164.416199 2596.0 170.939758 2497.0 185.035767 14378.0 187.962555 2509.0 198.042755 3385.0 199.063431 4813.0 210.247009 2437.0 213.078018 3637.0 215.094284 69472.0 224.046494 3619.0 258.100494 19704.0 259.108887 30873.0 267.051331 3039.0 273.126038 20059.0 280.109955 3682.0 281.11853 2907.0 296.140381 11653.0 297.112335 11732.0 323.115753 9524.0 324.122986 314313.0 339.146423 1517960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110675 PEPMASS=350.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-bromo-4-methylphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(C)cc2Br)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-4-6-13(12(17)8-10)18-16(19)11-5-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=QZPRUZHYBANQFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110675 SCANS=8241 58.505081 3586.0 74.0 3365.0 79.054649 24678.0 82.386497 4209.0 92.362244 4123.0 94.041367 5628.0 94.995743 2773.0 95.003868 2890.0 97.058983 3082.0 106.065178 11972.0 107.049141 67238.0 109.028419 24876.0 109.065033 6882.0 111.008163 3726.0 113.715858 3740.0 122.036583 14499.0 124.05188 810528.0 125.060143 3452.0 126.031181 12493.0 133.052155 3977.0 139.075333 1125377.0 155.070206 20284.0 165.054596 2505060.0 178.940552 3071.0 183.97554 268824.0 211.970337 127747.0 211.993576 3432.0 229.980667 4564.0 239.852036 2809.0 270.113312 13380.0 271.120392 22916.0 334.641327 3388.0 350.038086 4159228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110676 PEPMASS=372.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-bromo-4-methylphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(C)cc2Br)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-4-6-13(12(17)8-10)18-16(19)11-5-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=QZPRUZHYBANQFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110676 SCANS=8242 68.495132 2388.0 82.396049 3422.0 92.375732 3264.0 116.560707 2283.0 139.077789 2411.0 213.464706 2216.0 220.914108 2553.0 237.994858 2822.0 315.732727 2805.0 319.407257 2547.0 323.298248 3071.0 339.860199 2318.0 372.020081 639998.0 390.031616 10435.0 413.046051 35249.0 607.450623 2518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110677 PEPMASS=343.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-chloro-4-methyl-6-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc3c(C)cc(=O)oc3cc2Cl)cc1 INCHI=InChI=1S/C19H15ClO4/c1-11-3-5-13(6-4-11)16(21)10-23-18-8-14-12(2)7-19(22)24-17(14)9-15(18)20/h3-9H,10H2,1-2H3 INCHIAUX=KLMHYCKSMUAZFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110677 SCANS=8243 78.969971 3382.0 92.061996 5218.0 92.374977 2883.0 105.069908 132069.0 117.06974 4378.0 119.049179 86875.0 132.006516 2664.0 132.056503 4139.0 133.064545 16243.0 134.07283 38514.0 143.439545 3045.0 147.043121 3407.0 155.02594 5503.0 163.038956 15390.0 181.00502 155854.0 182.012787 63505.0 187.038879 3838.0 191.033676 3595.0 208.999847 130247.0 210.007706 218342.0 211.015549 125857.0 223.015228 28485.0 223.112534 3550.0 235.112366 4714.0 251.105988 11423.0 264.078308 22180.0 279.10022 15005.0 289.086334 4853.0 290.092743 3720.0 307.096069 643391.0 325.059631 4702.0 343.072906 3767136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110678 PEPMASS=341.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-chloro-4-methyl-6-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc3c(C)cc(=O)oc3cc2Cl)cc1 INCHI=InChI=1S/C19H15ClO4/c1-11-3-5-13(6-4-11)16(21)10-23-18-8-14-12(2)7-19(22)24-17(14)9-15(18)20/h3-9H,10H2,1-2H3 INCHIAUX=KLMHYCKSMUAZFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110678 SCANS=8244 59.684719 2248.0 84.058708 2213.0 92.996063 2826.0 154.992615 2583.0 192.987915 2868.0 204.98967 13060.0 216.438156 3088.0 230.987503 2766.0 231.081604 2520.0 236.996582 4020.0 242.985229 20636.0 249.093674 3956.0 254.98642 76036.0 259.076263 18821.0 267.057098 12894.0 270.981476 5446.0 277.086517 34692.0 281.036224 5032.0 287.071899 23054.0 292.982269 10687.0 295.054962 3179.0 305.08139 19897.0 320.870758 2881.0 320.936066 5320.0 320.977783 110376.0 323.047974 393323.0 326.036346 5524.0 340.987885 129935.0 341.058411 865201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110679 PEPMASS=377.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-chloro-4-methyl-6-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc3c(C)cc(=O)oc3cc2Cl)cc1 INCHI=InChI=1S/C19H15ClO4/c1-11-3-5-13(6-4-11)16(21)10-23-18-8-14-12(2)7-19(22)24-17(14)9-15(18)20/h3-9H,10H2,1-2H3 INCHIAUX=KLMHYCKSMUAZFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110679 SCANS=8245 55.305611 2476.0 60.538929 2835.0 92.377602 2721.0 92.995323 2767.0 93.602417 2389.0 94.327347 2213.0 104.953827 10208.0 108.334549 2677.0 112.985031 3916.0 130.993225 3732.0 161.912003 2318.0 220.984695 4822.0 240.066437 2311.0 242.986237 5396.0 292.982941 57556.0 336.975586 4649.0 356.979034 15962.0 376.984558 63270.0 378.119843 2630.0 381.708099 2289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110680 PEPMASS=386.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3-dihydroquinazolin e-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n(C)c1=O INCHI=InChI=1S/C19H19N3O4S/c1-20-17-8-7-15(11-16(17)18(23)21(2)19(20)24)27(25,26)22-10-9-13-5-3-4-6-14(13)12-22/h3-8,11H,9-10,12H2,1-2H3 INCHIAUX=LBZZEFPVHPIWCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110680 SCANS=8246 58.298321 3175.0 58.797218 3443.0 61.190948 3320.0 73.964317 5616.0 82.409058 4875.0 101.476463 4453.0 105.069832 104332.0 115.053917 6360.0 120.581871 3515.0 130.065338 51799.0 132.080734 2853580.0 133.088547 71248.0 148.039154 57114.0 152.19574 4224.0 161.070755 196231.0 175.445541 3621.0 189.065643 895471.0 196.042053 3669.0 203.08136 241193.0 203.103104 8077.0 205.060608 1029857.0 207.076202 658715.0 208.112488 3713.0 230.092209 27225.0 236.106842 3498.0 237.032776 6677.0 238.870209 3100.0 253.027405 2120282.0 254.062576 5669.0 271.037842 7026.0 315.511871 4013.0 322.076569 22941.0 338.165222 3803.0 357.089691 117661.0 386.116272 6501126.0 388.088043 5337.0 395.678772 4019.0 487.1987 3942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110681 PEPMASS=408.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3-dihydroquinazolin e-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n(C)c1=O INCHI=InChI=1S/C19H19N3O4S/c1-20-17-8-7-15(11-16(17)18(23)21(2)19(20)24)27(25,26)22-10-9-13-5-3-4-6-14(13)12-22/h3-8,11H,9-10,12H2,1-2H3 INCHIAUX=LBZZEFPVHPIWCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110681 SCANS=8247 60.551682 2372.0 62.498081 2552.0 62.999859 2534.0 67.373199 2253.0 73.97345 3890.0 76.076233 2577.0 80.948318 2625.0 92.400047 2986.0 96.4795 2579.0 104.313141 3006.0 110.857742 2423.0 144.195145 2803.0 179.032944 4831.0 197.421722 3061.0 295.060303 5211.0 312.062103 6205.0 327.085693 169979.0 328.088379 51211.0 344.136566 158090.0 346.058929 161530.0 346.106995 5821.0 346.561005 139278.0 347.063446 16538.0 355.064575 123647.0 355.566406 112128.0 356.067688 15656.0 364.070923 29414.0 364.570312 35364.0 365.073883 4487.0 366.572784 77077.0 367.074677 64402.0 367.577393 4016.0 375.57663 4937.0 376.080048 20589.0 383.042999 26870.0 384.049194 4444.0 385.598022 5393.0 386.029236 42508.0 387.03244 15926.0 387.084137 5654.0 387.588837 4461.0 401.054443 47845.0 402.054504 19196.0 404.041779 44010.0 405.043121 13532.0 408.098358 727523.0 419.068329 3578.0 424.070953 4515.0 426.108459 40113.0 449.124603 45359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110682 PEPMASS=498.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C25H24BrNO5/c1-13-21(25(30)32-3)22(16-9-17(26)24(29)20(12-16)31-2)23-18(27-13)10-15(11-19(23)28)14-7-5-4-6-8-14/h4-9,12,15,22,27,29H,10-11H2,1-3H3 INCHIAUX=NDBXXDZBQSWCQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110682 SCANS=8248 53.890209 3516.0 59.426559 3494.0 60.772758 3230.0 62.211159 3358.0 73.954788 3712.0 104.291344 3361.0 105.199257 3415.0 113.245506 3548.0 116.502487 3133.0 142.31694 3730.0 149.045929 6183.0 158.059967 12799.0 160.03923 27746.0 164.07045 59651.0 165.161194 3231.0 186.05426 28392.0 190.0858 40904.0 192.065308 387751.0 205.073212 21255.0 213.461792 4275.0 218.080811 149693.0 218.820602 3540.0 236.108582 38574.0 237.115753 17176.0 242.57045 3523.0 254.117752 5126.0 264.101532 187375.0 278.116882 7909.0 296.127716 8459498.0 311.759796 3641.0 341.190338 3416.0 346.210205 3746.0 386.136414 4003.0 466.064301 56869.0 498.089722 284586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110683 PEPMASS=496.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C25H24BrNO5/c1-13-21(25(30)32-3)22(16-9-17(26)24(29)20(12-16)31-2)23-18(27-13)10-15(11-19(23)28)14-7-5-4-6-8-14/h4-9,12,15,22,27,29H,10-11H2,1-3H3 INCHIAUX=NDBXXDZBQSWCQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110683 SCANS=8249 60.549179 3311.0 66.755943 3076.0 78.918587 446938.0 118.676781 4134.0 122.109627 2697.0 139.657852 3400.0 164.071823 4897.0 185.932205 416911.0 200.955719 130632.0 216.066971 15170.0 218.096878 5076.0 234.091431 3445.0 236.108124 5847.0 279.090302 25538.0 291.887482 3770.0 294.113403 146900.0 295.382385 2742.0 334.569305 3141.0 341.104706 3342.0 359.873749 4846.0 427.859436 5811.0 434.002197 5290.0 464.048462 4231.0 496.076508 1423867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110684 PEPMASS=520.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C25H24BrNO5/c1-13-21(25(30)32-3)22(16-9-17(26)24(29)20(12-16)31-2)23-18(27-13)10-15(11-19(23)28)14-7-5-4-6-8-14/h4-9,12,15,22,27,29H,10-11H2,1-3H3 INCHIAUX=NDBXXDZBQSWCQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110684 SCANS=8250 52.52713 3282.0 52.565491 2987.0 65.328873 3000.0 75.236153 3647.0 82.397827 3945.0 92.379601 3502.0 104.283157 3522.0 106.751213 3211.0 116.373192 3512.0 118.653976 3822.0 129.804337 3324.0 188.234756 3634.0 209.614761 4218.0 209.636047 4975.0 229.002472 3030.0 296.128082 4556.0 297.028595 4069.0 505.047516 5064.0 520.072632 7035902.0 538.083801 18847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110685 PEPMASS=542.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C25H24BrNO5/c1-13-21(25(30)32-3)22(16-9-17(26)24(29)20(12-16)31-2)23-18(27-13)10-15(11-19(23)28)14-7-5-4-6-8-14/h4-9,12,15,22,27,29H,10-11H2,1-3H3 INCHIAUX=NDBXXDZBQSWCQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110685 SCANS=8251 51.506351 2402.0 51.74332 2860.0 78.918587 11045.0 82.22419 2940.0 82.415421 2644.0 90.983803 2448.0 94.532227 3519.0 104.306633 3413.0 185.932449 15690.0 234.425415 2553.0 294.113403 5763.0 345.929321 2579.0 463.633057 2789.0 496.07663 91178.0 542.079102 3501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110686 PEPMASS=355.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-propyl-4H-pyrano[2,3-c]p yrazole-5-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2 INCHI=InChI=1S/C18H18N4O4/c1-3-4-11-15-14(10(7-19)17(20)26-18(15)22-21-11)9-5-12(23-2)16-13(6-9)24-8-25-16/h5-6,14H,3-4,8,20H2,1-2H3,(H,21,22) INCHIAUX=MNRUUGQWUOEDSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110686 SCANS=8252 53.451031 3296.0 62.727982 2947.0 69.271561 3095.0 70.065109 3039.0 77.215927 3684.0 82.395432 3147.0 85.076149 3441.0 87.445778 3559.0 94.203239 3274.0 109.075974 5710.0 127.086243 41857.0 135.681702 3250.0 136.050186 4228.0 137.070816 64791.0 139.086304 5784.0 151.039352 11281.0 152.047073 18742.0 152.081436 6377.0 153.054733 7819.0 161.045471 21404.0 165.054443 5370.0 174.054184 17585.0 175.061203 5537.0 175.086426 4380.0 178.049652 14942.0 178.097015 58253.0 179.069977 18758.0 199.049988 4425.0 202.33905 3169.0 203.092407 487239.0 204.065063 6451.0 204.096313 4393.0 214.036438 31237.0 217.0737 3827.0 220.059448 28502.0 229.060425 425956.0 230.044266 5595.0 230.068481 4618.0 231.112549 18596.0 232.109039 7619.0 242.079987 37798.0 244.060486 16380.0 245.105835 4041.0 246.111069 13905.0 247.070816 93711.0 255.078369 3378.0 258.073608 4893.0 259.107147 70873.0 263.0784 4014.0 269.055023 29708.0 271.107117 3869.0 272.091431 61424.0 274.093658 6134.0 275.101654 14255.0 283.107819 6447.0 286.080566 12014.0 289.117706 3293746.0 290.125885 116887.0 290.156067 3460.0 293.088928 4248.0 296.066864 7759.0 300.097778 20621.0 308.898315 7628.0 309.074829 5002.0 310.081116 33140.0 310.116058 5997.0 313.106049 39783.0 314.112701 4237.0 315.120605 60246.0 323.089233 4237.0 325.128632 5157.0 328.128357 567180.0 331.916779 11676.0 338.113037 90820.0 355.139404 4963738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110687 PEPMASS=353.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-propyl-4H-pyrano[2,3-c]p yrazole-5-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2 INCHI=InChI=1S/C18H18N4O4/c1-3-4-11-15-14(10(7-19)17(20)26-18(15)22-21-11)9-5-12(23-2)16-13(6-9)24-8-25-16/h5-6,14H,3-4,8,20H2,1-2H3,(H,21,22) INCHIAUX=MNRUUGQWUOEDSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110687 SCANS=8253 64.34771 2353.0 64.74556 2271.0 65.014168 39344.0 66.745888 2814.0 82.770172 2479.0 87.524231 2176.0 91.368912 2213.0 92.382233 3018.0 102.9487 5031.0 111.006287 24258.0 146.938599 10936.0 148.95668 5534.0 185.408493 2897.0 190.928268 10016.0 201.077866 26933.0 204.989349 2554.0 215.486023 2822.0 216.944046 5837.0 248.253906 2303.0 280.868958 4357.0 284.93161 4008.0 309.099213 28674.0 310.106476 11550.0 325.130829 5118.0 332.98175 3025.0 337.094788 9731.0 338.102295 27309.0 352.994293 18765.0 353.125763 821379.0 384.927704 2635.0 516.417725 2555.0 657.637695 3193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110688 PEPMASS=377.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-propyl-4H-pyrano[2,3-c]p yrazole-5-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2 INCHI=InChI=1S/C18H18N4O4/c1-3-4-11-15-14(10(7-19)17(20)26-18(15)22-21-11)9-5-12(23-2)16-13(6-9)24-8-25-16/h5-6,14H,3-4,8,20H2,1-2H3,(H,21,22) INCHIAUX=MNRUUGQWUOEDSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110688 SCANS=8254 57.376282 2279.0 73.949272 3070.0 73.95385 2808.0 377.121094 448621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110689 PEPMASS=357.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-oxo(3-1,3,4-trihydroquinolyl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2Cc3ccccc3N=C2O)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O5/c1-24-15-9-12(10-16(25-2)17(15)26-3)18(22)21-14-8-11-6-4-5-7-13(11)20-19(14)23/h4-7,9-10,14H,8H2,1-3H3,(H,20,23)(H,21,22) INCHIAUX=NVAIOQJJPUKURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110689 SCANS=8255 65.038887 4047.0 66.092911 3095.0 70.033524 2782.0 75.044479 3567.0 79.054489 37671.0 81.033943 14762.0 81.069931 17076.0 82.408623 3929.0 85.664726 3182.0 90.976837 3876.0 96.05732 4295.0 104.293427 4133.0 109.064781 35060.0 111.044037 3106.0 111.080566 7711.0 113.023361 14289.0 122.036324 18439.0 124.052017 31074.0 128.046936 22674.0 135.8582 3999.0 136.224609 3406.0 137.023041 4248.0 139.075424 96017.0 141.018433 30364.0 143.070435 5309.0 146.060104 19435.0 151.037674 4720.0 152.046844 101679.0 156.041595 54305.0 165.05365 3393.0 180.041245 6720.0 184.037338 5707.0 185.081268 22961.0 192.411514 3722.0 194.361603 10940.0 195.065247 8809822.0 195.771973 15231.0 247.00824 3265.0 256.564392 4360.0 288.923035 5328.0 333.846741 3997.0 337.109985 3709.0 339.132477 23122.0 357.144135 570890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110690 PEPMASS=379.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-oxo(3-1,3,4-trihydroquinolyl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2Cc3ccccc3N=C2O)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O5/c1-24-15-9-12(10-16(25-2)17(15)26-3)18(22)21-14-8-11-6-4-5-7-13(11)20-19(14)23/h4-7,9-10,14H,8H2,1-3H3,(H,20,23)(H,21,22) INCHIAUX=NVAIOQJJPUKURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110690 SCANS=8256 58.42498 3191.0 59.47049 3070.0 77.76358 2865.0 82.402199 3289.0 92.380257 3710.0 176.429459 3307.0 191.007538 3169.0 195.065735 5838.0 220.818985 3356.0 293.777496 3941.0 297.094391 5899.0 297.595398 18985.0 309.10144 4954.0 364.103821 13284.0 377.209564 5154.0 379.126312 8554438.0 381.055023 6263.0 397.135773 5200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110691 PEPMASS=355.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-oxo(3-1,3,4-trihydroquinolyl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2Cc3ccccc3N=C2O)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O5/c1-24-15-9-12(10-16(25-2)17(15)26-3)18(22)21-14-8-11-6-4-5-7-13(11)20-19(14)23/h4-7,9-10,14H,8H2,1-3H3,(H,20,23)(H,21,22) INCHIAUX=NVAIOQJJPUKURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110691 SCANS=8257 52.521679 2228.0 61.541241 2069.0 63.50684 2147.0 82.416878 3345.0 92.399208 2745.0 102.035011 36953.0 117.483269 2386.0 132.045227 5233.0 144.045715 80899.0 146.024429 3168.0 153.019501 9633.0 159.055862 5611.0 175.574005 2614.0 177.489426 2816.0 185.444839 2690.0 195.054077 14055.0 204.990646 3858.0 210.076614 3998.0 242.985977 3058.0 248.019058 2271.0 270.9823 5276.0 292.353241 2289.0 325.083954 14331.0 340.105927 10817.0 354.982269 10734.0 355.130005 494388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110692 PEPMASS=474.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(morpholin-4-ylsulfonyl)-3-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)- 3-hydrobenzothiazol-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1 INCHI=InChI=1S/C22H23N3O5S2/c26-21(23-8-7-16-3-1-2-4-17(16)14-23)15-25-19-6-5-18(13-20(19)31-22(25)27)32(28,29)24-9-11-30-12-10-24/h1-6,13H,7-12,14-15H2 INCHIAUX=HCZLOYHDOHRKAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110692 SCANS=8258 70.065468 5533.0 82.389442 3201.0 86.060249 185317.0 87.068161 4890.0 87.68866 3194.0 92.362106 4723.0 96.240677 3150.0 98.04303 2832.0 105.069962 14318.0 117.069504 7455.0 132.080688 143268.0 134.09642 1853584.0 134.429214 3578.0 135.014954 9957.0 136.021576 20618.0 145.088409 20311.0 151.008728 7087.0 152.01619 29394.0 162.012756 5738.0 167.003036 29128.0 173.08374 17078.0 180.011505 5835.0 184.135468 3345.0 197.967606 102069.0 199.983414 32048.0 221.074326 13888.0 284.962158 5301.0 285.035858 1350773.0 313.03064 1397659.0 326.065094 5675.0 339.082458 5591.0 339.538544 3298.0 341.025574 851279.0 354.05899 21459.0 387.045685 95767.0 474.114655 1957814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110693 PEPMASS=518.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(morpholin-4-ylsulfonyl)-3-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)- 3-hydrobenzothiazol-2-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1 INCHI=InChI=1S/C22H23N3O5S2/c26-21(23-8-7-16-3-1-2-4-17(16)14-23)15-25-19-6-5-18(13-20(19)31-22(25)27)32(28,29)24-9-11-30-12-10-24/h1-6,13H,7-12,14-15H2 INCHIAUX=HCZLOYHDOHRKAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110693 SCANS=8259 55.92374 2717.0 58.341808 2582.0 66.739273 3213.0 73.951233 2747.0 83.297798 2617.0 104.280113 2594.0 105.931679 2630.0 169.168015 2376.0 169.563766 2771.0 208.680695 5887.0 208.700256 4428.0 377.11203 3856.0 417.926117 2737.0 472.101898 37700.0 518.106873 6220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110694 PEPMASS=496.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(morpholin-4-ylsulfonyl)-3-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)- 3-hydrobenzothiazol-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1 INCHI=InChI=1S/C22H23N3O5S2/c26-21(23-8-7-16-3-1-2-4-17(16)14-23)15-25-19-6-5-18(13-20(19)31-22(25)27)32(28,29)24-9-11-30-12-10-24/h1-6,13H,7-12,14-15H2 INCHIAUX=HCZLOYHDOHRKAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110694 SCANS=8260 79.731194 2851.0 82.380997 3560.0 92.362839 3177.0 95.083473 3480.0 100.820129 2846.0 101.444023 2990.0 102.950073 2920.0 104.266197 3496.0 105.481819 3016.0 118.630386 3621.0 120.023949 3071.0 129.897018 3070.0 251.225952 3307.0 253.008835 3676.0 330.730927 3039.0 345.563812 3349.0 346.080017 14637.0 432.028412 3332.0 496.096558 5338267.0 514.105164 7235.0 516.593628 3856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110695 PEPMASS=508.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(morpholin-4-ylsulfonyl)-3-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)- 3-hydrobenzothiazol-2-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1 INCHI=InChI=1S/C22H23N3O5S2/c26-21(23-8-7-16-3-1-2-4-17(16)14-23)15-25-19-6-5-18(13-20(19)31-22(25)27)32(28,29)24-9-11-30-12-10-24/h1-6,13H,7-12,14-15H2 INCHIAUX=HCZLOYHDOHRKAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110695 SCANS=8261 76.078583 2213.0 84.675194 3090.0 92.375954 2929.0 104.048393 2579.0 112.985481 3141.0 136.211243 2933.0 186.13623 2797.0 235.926514 13986.0 288.374756 2543.0 508.079865 17604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110696 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110696 SCANS=8262 72.99279 51977.0 73.23333 2699.0 82.409607 3356.0 92.391678 2887.0 99.08152 9648.0 101.060593 14473.0 107.050331 5611.0 109.065857 56098.0 118.656387 2446.0 121.029259 34637.0 135.044968 18124.0 136.053146 14539.0 136.226349 2902.0 138.376755 2579.0 147.117783 2688.0 153.019501 3459.0 163.112869 1531183.0 165.128326 70597.0 165.142899 4170.0 175.112793 22535.0 191.107956 10837.0 193.123291 264793.0 197.009018 3327.0 207.102173 35272.0 208.373489 15426.0 209.118301 15856.0 219.103073 25726.0 237.113205 110241.0 237.139664 4612.0 238.899826 13312.0 251.092468 201994.0 256.911041 48146.0 257.036591 8061.0 281.101624 9428.0 325.093018 181177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110697 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110697 SCANS=8263 52.723 2240.0 68.952301 2076.0 72.992897 24708.0 93.034142 2180.0 95.33226 2378.0 99.080673 2578.0 101.060577 4505.0 103.936417 2240.0 107.050453 2944.0 109.06588 21752.0 121.029472 14327.0 135.045502 5403.0 136.05278 4727.0 163.11293 685698.0 165.128662 28439.0 174.95636 2639.0 175.11203 9135.0 188.140732 2246.0 191.108383 3348.0 193.123413 116374.0 207.102478 15300.0 209.118118 10559.0 219.103256 13192.0 237.113251 57645.0 238.900421 3385.0 251.09227 73498.0 256.910187 24642.0 263.093231 3408.0 267.092743 2429.0 291.969788 2814.0 325.093079 85529.0 325.137207 3668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110698 PEPMASS=361.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110698 SCANS=8264 51.296299 2228.0 52.388378 2101.0 62.150581 2281.0 68.676643 2735.0 72.993103 2850.0 73.963676 2922.0 82.411682 2557.0 82.444153 2361.0 92.388527 3094.0 99.538277 2051.0 107.605751 2193.0 118.664368 2119.0 118.673683 2382.0 153.019394 3497.0 163.112473 66407.0 164.216812 2215.0 165.128342 2689.0 193.123779 3732.0 197.008072 4466.0 207.101929 2912.0 209.117279 2702.0 219.102783 17029.0 237.113831 27553.0 237.499908 2715.0 251.090988 23795.0 269.788635 2241.0 297.098358 3509.0 299.797241 2935.0 325.092407 78764.0 361.069824 123452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110699 PEPMASS=651.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110699 SCANS=8265 55.010891 2641.0 67.411163 2748.0 72.992821 12108.0 75.541344 2776.0 77.200073 3055.0 82.404037 2977.0 87.309372 3427.0 104.293411 3526.0 109.065887 5440.0 117.933731 2857.0 121.029747 4891.0 163.112946 352070.0 165.128662 14235.0 174.956451 21733.0 175.111847 3236.0 193.123489 34057.0 194.597305 3521.0 207.102341 13243.0 208.248856 6136.0 208.270767 13998.0 219.10347 3962.0 237.112991 16497.0 242.944153 15470.0 251.092621 94632.0 310.930603 5133.0 325.093048 421545.0 378.918854 13214.0 446.904358 3257.0 447.064667 3560.0 514.898315 4247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110700 PEPMASS=327.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110700 SCANS=8266 57.07037 98426.0 57.073391 4573.0 59.04974 5173.0 60.337841 2284.0 65.28688 2881.0 78.617157 2284.0 83.779243 3179.0 93.070107 3312.0 98.984238 68163.0 103.076508 2406.0 103.97802 2505.0 104.290398 2871.0 111.08046 89746.0 119.085487 6102.0 121.064934 3418.0 121.101967 10485.0 125.059982 3318.0 129.091232 16200.0 131.085968 4174.0 133.064713 4123.0 133.101532 25504.0 135.044342 12611.0 135.116531 18135.0 145.101135 19424.0 147.081207 4003.0 149.059753 82458.0 149.072266 4828.0 151.039047 15054.0 151.074844 3841.0 153.018463 10262.0 157.101685 4578.0 159.080078 3434.0 161.05986 3900.0 161.096329 20045.0 163.03891 3960.0 163.111679 29585.0 167.07048 15886.0 173.096115 47155.0 174.992493 28389.0 175.075272 10998.0 175.111237 2720.0 177.054535 5521.0 177.091003 5509.0 179.033844 5533.0 179.069244 3151.0 179.106445 10448.0 189.090897 49488.0 191.106598 59519.0 195.065323 3261.0 199.075211 11067.0 201.091217 21372.0 207.02774 3178.0 207.066635 3029.0 207.100983 32489.0 209.117447 4968.0 217.086014 39043.0 219.102036 15205.0 225.039429 26381.0 227.071014 5586.0 229.086777 4689.0 235.096268 56575.0 237.11232 13742.0 245.080521 18718.0 247.096863 9981.0 251.000565 10876.0 251.054504 32051.0 253.107758 6234.0 263.091125 22962.0 265.1073 22807.0 269.065948 8201.0 269.097076 5663.0 273.076019 28627.0 281.101105 24229.0 283.116974 35809.0 291.086273 28828.0 309.096344 361682.0 327.106201 293046.0 327.142365 234299.0 345.11734 12797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110701 PEPMASS=327.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110701 SCANS=8267 50.486149 2186.0 57.07032 136480.0 59.04958 11646.0 61.298161 2756.0 72.856323 2781.0 83.085609 5309.0 92.381508 3280.0 93.069801 9566.0 97.281616 3152.0 98.984161 38282.0 104.291527 3781.0 105.069679 3710.0 107.049133 3278.0 111.08036 123021.0 111.088997 4104.0 119.085007 6243.0 121.064636 10640.0 121.100937 13165.0 123.043137 4266.0 129.090805 22330.0 133.028168 4131.0 133.064896 6376.0 133.101074 32443.0 135.044083 18051.0 135.116623 27553.0 143.08522 3310.0 143.186951 2556.0 145.101166 23365.0 147.079987 4707.0 147.116531 2781.0 149.059509 102403.0 151.03862 18020.0 151.074753 3590.0 153.017654 14910.0 155.085373 4355.0 157.100845 6028.0 159.080414 3471.0 161.05954 4847.0 161.09581 27321.0 163.038666 5109.0 163.111511 39399.0 167.070114 18051.0 171.080154 5935.0 173.095932 76212.0 174.991379 18275.0 175.075226 14866.0 175.111526 2995.0 177.053741 11185.0 177.091003 5048.0 179.033508 10436.0 179.068878 5301.0 179.106674 21503.0 181.121338 5489.0 189.091125 67608.0 191.106537 73970.0 195.065109 5710.0 199.075409 20638.0 201.091125 25134.0 205.084747 3714.0 207.027878 4267.0 207.065048 4237.0 207.100998 51854.0 209.116852 9459.0 217.085846 44414.0 219.101379 17436.0 221.081116 3586.0 225.039597 34490.0 225.075607 2643.0 227.070831 3963.0 229.085938 5263.0 235.096161 69155.0 237.112381 23868.0 245.080475 31074.0 247.095169 9382.0 251.000565 4999.0 251.055008 41194.0 253.106964 11174.0 263.090332 31455.0 265.10611 33476.0 269.065094 11288.0 273.075409 26434.0 281.101135 19469.0 283.117645 42612.0 291.085999 35144.0 309.096313 482032.0 327.105896 396271.0 327.14209 216516.0 327.202454 46871.0 345.118622 5939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110702 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL66966 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ INCHIAUX=DOUMFZQKYFQNTF-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110702 SCANS=8268 55.95166 2713.0 57.34647 2318.0 60.13472 2723.0 72.992844 150393.0 84.439491 2598.0 114.84771 3211.0 123.045311 40736.0 132.680954 2650.0 133.02977 43951.0 135.045334 105285.0 161.024643 1843674.0 179.035217 230664.0 181.942871 3363.0 197.045731 575839.0 218.181549 3041.0 223.025543 10732.0 264.157196 3241.0 312.912201 3146.0 359.077576 376265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110703 PEPMASS=181.05 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL66966 CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ INCHIAUX=DOUMFZQKYFQNTF-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110703 SCANS=8269 56.965359 3493.0 62.014359 2905.0 70.942146 13019.0 71.952103 3019.0 79.054367 3613.0 84.959923 665771.0 88.952507 4475.0 89.038597 20528.0 91.054382 11027.0 93.03334 4207.0 101.62262 2896.0 102.970207 75083.0 103.326653 2610.0 104.270576 2944.0 107.049187 28694.0 108.70565 2890.0 111.044243 18592.0 111.968437 20816.0 113.938072 2661.0 116.971893 12409.0 116.985718 2776.0 117.033493 64416.0 119.049873 3730.0 120.980827 15463.0 125.986641 6377.0 129.978821 4513.0 134.978531 11785.0 135.044022 297117.0 135.59053 2921.0 136.952637 6404.0 139.038956 79345.0 139.963196 11088.0 139.988083 4808.0 141.453751 2766.0 145.028412 412320.0 146.981628 3604.0 152.948044 3918.0 152.989441 11299.0 157.011108 21051.0 157.973846 15150.0 158.013641 17328.0 162.973816 170164.0 163.03894 3899245.0 180.984161 356711.0 181.049454 48171.0 181.075424 6102.0 186.054977 5163.0 192.734116 2912.0 198.99498 33235.0 203.999817 21322.0 208.672363 3371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110704 PEPMASS=719.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL66966 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ INCHIAUX=DOUMFZQKYFQNTF-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110704 SCANS=8270 56.36269 3687.0 72.992821 119703.0 73.954903 4483.0 82.400742 3788.0 89.219688 3445.0 104.290977 3642.0 110.34156 3278.0 123.045418 16024.0 133.030014 30968.0 135.045059 59932.0 157.971466 5033.0 161.024506 1311055.0 179.035049 185408.0 197.045578 385243.0 203.287903 3642.0 208.329193 5831.0 208.350159 8201.0 223.02417 8156.0 286.782257 3906.0 359.077362 2407666.0 360.080292 7776.0 451.262695 3952.0 634.407166 4223.0 661.710266 3690.0 719.159485 18289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110705 PEPMASS=295.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,3-dihydropyri midine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(C(F)(F)F)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19) INCHIAUX=VSQQQLOSPVPRAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110705 SCANS=8271 54.252499 2263.0 54.25581 2481.0 56.568581 2443.0 60.74337 2852.0 61.571449 3394.0 65.827919 2287.0 66.034447 41005.0 67.88858 3007.0 69.941643 2290.0 70.029457 3163.0 71.013962 2397.0 82.409607 3149.0 89.038368 2773.0 92.3908 2744.0 94.02948 16254.0 106.994949 3312.0 108.990356 24869.0 110.040817 6530.0 112.040131 10277.0 116.031532 124198.0 118.030037 6200.0 118.673653 2564.0 120.045418 4495.0 124.040169 4762.0 127.00071 6135.0 134.024597 5173.0 136.038544 2701.0 140.014999 12629.0 140.031372 10190.0 142.030823 21380.0 148.040146 16373.0 150.035629 3827.0 151.000793 4304.0 154.030853 3324.0 158.041901 6332.0 160.021362 32644.0 160.037704 11046.0 161.016953 4712.0 162.017258 76145.0 164.034592 3554.0 164.926788 3339.0 168.045898 5320.0 176.032761 3685.0 179.008499 133357.0 180.027588 200548.0 182.026184 5305.0 184.041763 4864.0 192.029205 12615.0 204.027664 30032.0 212.036575 15841.0 214.032333 2895.0 222.038361 79312.0 232.04126 10588.0 234.036942 2791.0 252.048721 302244.0 275.049164 15890.0 295.054504 2302365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110706 PEPMASS=341.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,3-dihydropyri midine-2,4-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(C(F)(F)F)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19) INCHIAUX=VSQQQLOSPVPRAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110706 SCANS=8272 63.1087 2335.0 64.049294 2976.0 73.964928 3465.0 76.799599 2307.0 76.804428 2050.0 82.412514 3449.0 84.349022 2081.0 96.114662 2203.0 248.673325 2633.0 268.86084 2059.0 275.906525 2150.0 295.054352 52757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110707 PEPMASS=287.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(purin-6-ylthiomethyl)benzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C13H10N4O2S/c18-13(19)9-3-1-8(2-4-9)5-20-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,18,19)(H,14,15,16,17) INCHIAUX=FPPDKMYQDQLQDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110707 SCANS=8273 51.081779 3029.0 52.410431 2777.0 58.401951 2755.0 66.007568 2415.0 98.143623 3030.0 107.049072 304930.0 127.55088 2938.0 135.04393 3285982.0 152.014709 28779.0 176.070969 33544.0 208.072876 4418.0 210.065491 3470.0 215.463669 3054.0 224.876709 2891.0 228.077057 22702.0 241.053818 3264.0 246.086731 5085.0 250.918213 2830.0 255.372803 3525.0 266.991486 3356.0 269.048248 56098.0 287.059235 3859450.0 288.320465 4225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110708 PEPMASS=285.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-(purin-6-ylthiomethyl)benzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C13H10N4O2S/c18-13(19)9-3-1-8(2-4-9)5-20-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,18,19)(H,14,15,16,17) INCHIAUX=FPPDKMYQDQLQDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110708 SCANS=8274 53.034969 2195.0 57.97522 5102.0 73.971977 2581.0 82.415787 2459.0 92.400711 2841.0 104.307198 2758.0 110.313271 2283.0 118.187828 2030.0 148.956482 3154.0 150.000458 515622.0 151.008316 72117.0 151.021133 3947.0 182.072327 2445.0 207.067139 4681.0 208.075485 9666.0 211.06189 2905.0 226.062683 5074.0 234.906494 2458.0 236.23436 2703.0 241.054825 15832.0 242.858154 2196.0 252.065155 42363.0 285.045074 974448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110709 PEPMASS=426.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,3,5,7,8,9,10-heptahydropyrimidino[4, 5-b]quinoline-2,4,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(O)nc(O)c32)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O6/c1-22(2)8-11-16(12(26)9-22)15(17-19(23-11)24-21(28)25-20(17)27)10-6-13(29-3)18(31-5)14(7-10)30-4/h6-7,15H,8-9H2,1-5H3,(H3,23,24,25,27,28) INCHIAUX=SRNHKDNMPLHNHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110709 SCANS=8275 73.865623 2990.0 73.959343 3009.0 75.034843 2338.0 81.033913 2747.0 87.558456 3097.0 95.013893 3157.0 101.166519 3407.0 137.023972 15512.0 171.429688 3333.0 245.678207 3343.0 258.08847 235122.0 301.718079 2801.0 326.07785 20139.0 327.085083 22228.0 335.105011 6017.0 336.099731 7194.0 353.112274 35092.0 364.093658 37211.0 366.109833 19271.0 368.126862 15772.0 378.110199 12017.0 380.126404 38444.0 381.095764 19313.0 382.139862 26513.0 383.16275 22204.0 396.120117 886192.0 410.135895 49502.0 411.143982 179019.0 426.16745 3394015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110710 PEPMASS=428.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,3,5,7,8,9,10-heptahydropyrimidino[4, 5-b]quinoline-2,4,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(O)nc(O)c32)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O6/c1-22(2)8-11-16(12(26)9-22)15(17-19(23-11)24-21(28)25-20(17)27)10-6-13(29-3)18(31-5)14(7-10)30-4/h6-7,15H,8-9H2,1-5H3,(H3,23,24,25,27,28) INCHIAUX=SRNHKDNMPLHNHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110710 SCANS=8276 57.576801 2704.0 104.282227 3801.0 153.054977 5805.0 154.058228 3207.0 154.843719 3329.0 157.966446 3163.0 168.078827 24741.0 169.08316 27925.0 185.3918 3514.0 199.086929 4717.0 204.040878 4894.0 217.097198 114882.0 219.663422 3286.0 235.107895 14057.0 242.092392 26565.0 243.075851 5431.0 259.019928 3683.0 260.102997 4170846.0 261.105988 21812.0 301.1297 27848.0 397.15976 41168.0 410.172272 3150.0 413.153534 5336.0 428.176758 106648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110711 PEPMASS=450.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,3,5,7,8,9,10-heptahydropyrimidino[4, 5-b]quinoline-2,4,6-trione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(O)nc(O)c32)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O6/c1-22(2)8-11-16(12(26)9-22)15(17-19(23-11)24-21(28)25-20(17)27)10-6-13(29-3)18(31-5)14(7-10)30-4/h6-7,15H,8-9H2,1-5H3,(H3,23,24,25,27,28) INCHIAUX=SRNHKDNMPLHNHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110711 SCANS=8277 82.398422 3290.0 92.375313 3636.0 136.20993 3623.0 170.649994 3542.0 175.540146 3413.0 260.103333 5258.0 282.084747 99782.0 435.137115 13761.0 449.651825 14085.0 450.163605 5663565.0 468.174133 175438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110712 PEPMASS=853.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,3,5,7,8,9,10-heptahydropyrimidino[4, 5-b]quinoline-2,4,6-trione CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(O)nc(O)c32)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O6/c1-22(2)8-11-16(12(26)9-22)15(17-19(23-11)24-21(28)25-20(17)27)10-6-13(29-3)18(31-5)14(7-10)30-4/h6-7,15H,8-9H2,1-5H3,(H3,23,24,25,27,28) INCHIAUX=SRNHKDNMPLHNHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110712 SCANS=8278 59.518749 3913.0 75.176712 3939.0 78.80954 4426.0 82.402863 6086.0 92.381973 4976.0 93.322922 4025.0 99.268852 5019.0 104.290123 4705.0 105.328117 3992.0 118.658318 5927.0 136.21347 5120.0 137.025436 5880.0 157.97438 4275.0 174.306946 4721.0 185.400391 5478.0 212.163406 4762.0 258.088043 154656.0 258.116943 6323.0 314.809204 4218.0 326.078613 17533.0 327.088013 19079.0 353.117401 6789.0 364.091858 7530.0 369.715759 4851.0 380.12381 39415.0 382.140076 26985.0 383.162109 25066.0 396.119934 739417.0 410.136688 38883.0 411.051208 5946.0 411.14386 353000.0 426.167358 5130606.0 658.40741 5090.0 853.34259 502213.0 885.57251 4422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110713 PEPMASS=224.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-3-benzo[c]1,2,5-thiadiazol-5-ylpropanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc2nsnc2c1)C(=O)O INCHI=InChI=1S/C9H9N3O2S/c10-6(9(13)14)3-5-1-2-7-8(4-5)12-15-11-7/h1-2,4,6H,3,10H2,(H,13,14) INCHIAUX=CJWNGYXLGGOAKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110713 SCANS=8279 67.49028 2849.0 72.937767 3678.0 73.946136 3136.0 74.023987 72571.0 84.937263 3448.0 88.12291 3254.0 102.948212 9935.0 113.963989 4335.0 114.948013 3822.0 125.963982 5897.0 137.96434 15081.0 138.944 2507.0 141.958511 51216.0 142.967072 10883.0 143.974609 3697.0 151.03215 271045.0 153.95874 50631.0 155.974503 86330.0 156.982269 23667.0 159.94577 17263.0 159.969162 56138.0 161.01651 95466.0 167.480453 2791.0 171.967789 3015.0 174.992935 11670.0 177.011551 13358.0 177.956177 58532.0 178.043152 3169227.0 178.989777 2459.0 179.027451 24059.0 182.961716 18558.0 182.984955 3552.0 189.011337 23329.0 200.972092 261491.0 207.022156 40984.0 224.048279 486985.0 224.127701 20503.0 225.043991 3154.0 226.042862 55631.0 228.020905 4258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110714 PEPMASS=222.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-3-benzo[c]1,2,5-thiadiazol-5-ylpropanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc2nsnc2c1)C(=O)O INCHI=InChI=1S/C9H9N3O2S/c10-6(9(13)14)3-5-1-2-7-8(4-5)12-15-11-7/h1-2,4,6H,3,10H2,(H,13,14) INCHIAUX=CJWNGYXLGGOAKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110714 SCANS=8280 50.0858 2173.0 54.888309 1838.0 57.975269 19816.0 59.506741 2134.0 59.981129 3280.0 72.008911 10361.0 74.461723 2068.0 108.986847 2328.0 110.007027 24174.0 119.025146 9165.0 122.871964 2518.0 123.002724 3713.0 128.974045 2142.0 132.033081 8532.0 133.040848 3444.0 135.002625 12766.0 136.009918 3215.0 137.017502 21481.0 138.001923 9765.0 144.056961 14299.0 148.578857 2241.0 149.017838 18105.0 150.997086 88585.0 151.011017 3243.0 151.034012 14340.0 152.005127 8486.0 153.012985 11581.0 161.017929 99946.0 162.025681 44980.0 163.020538 3181.0 164.004944 25317.0 165.012695 204360.0 174.012878 3209.0 176.028717 314127.0 178.044449 29528.0 192.023392 23742.0 193.031189 30731.0 195.564529 2337.0 205.007523 69506.0 221.842819 10896.0 222.034515 23146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110715 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tetracycline///tetracycline(1-)///tetracycline zwitterion///tetracycline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110715 SCANS=8281 58.065571 320135.0 59.88744 14481.0 68.991028 13636.0 68.997681 16093.0 70.065422 91460.0 71.036751 16164.0 72.044731 34761.0 74.605713 14701.0 84.044456 150001.0 86.060143 580884.0 98.059982 3406385.0 100.075844 25222.0 124.039558 17969.0 126.054787 1280151.0 126.618317 14355.0 131.368759 15816.0 139.026184 96746.0 144.065842 34060.0 152.033951 60000.0 154.049713 9423878.0 157.036697 31935.0 171.075836 257557.0 172.05986 227473.0 187.075272 25002.0 194.044586 77888.0 208.140198 68613.0 211.075607 28477.0 213.091537 48814.0 215.070435 22639.0 216.038101 16531.0 223.076523 59129.0 225.090897 20831.0 226.062668 29444.0 239.068695 107130.0 241.085419 1574013.0 242.057465 72489.0 243.06514 191454.0 251.070084 393005.0 252.041687 27835.0 253.085892 61897.0 255.064026 61619.0 257.080139 868742.0 257.110626 32315.0 263.068695 79347.0 265.086487 20924.0 267.064667 1166924.0 269.080292 2309538.0 278.058929 113162.0 279.063477 135986.0 281.078888 35584.0 283.05777 20298.0 285.075714 72786.0 291.064392 478005.0 293.080505 322711.0 295.059814 25611.0 296.128387 204914.0 297.074738 368350.0 303.064301 19729.0 306.050507 84180.0 308.063019 18060.0 309.073212 115049.0 314.137024 57597.0 319.057892 322584.0 321.07486 1369098.0 334.046539 188645.0 336.374268 15410.0 337.069855 2685161.0 339.089294 17439.0 347.054993 123114.0 349.069733 995192.0 355.080231 156444.0 364.117065 112545.0 365.065155 752063.0 365.104095 21469.0 382.090332 94858.0 392.112 544593.0 410.122711 26359632.0 427.149109 14228784.0 428.133087 5786155.0 442.733307 17434.0 445.159607 17078622.0 446.149323 22434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110716 PEPMASS=443.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tetracycline///tetracycline(1-)///tetracycline zwitterion///tetracycline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110716 SCANS=8282 55.93124 3278.0 59.333641 3983.0 62.59729 3430.0 65.997803 5423.0 84.008904 25291.0 92.374046 4139.0 99.007957 6145.0 100.076363 4955.0 109.029137 14889.0 111.008301 4543.0 111.044746 8094.0 119.880333 3727.0 124.003983 6499.0 124.016037 13871.0 124.987259 4903.0 125.062607 3885.0 125.071869 69468.0 126.01931 3354.0 126.055428 32165.0 133.028732 14137.0 135.008362 22538.0 135.044739 99331.0 136.03978 13124.0 136.203918 4488.0 137.023712 4757.0 142.014267 189517.0 142.998016 23662.0 145.028976 7742.0 147.044571 5504.0 149.024017 15216.0 152.035278 16480.0 157.964706 3673.0 159.043793 4591.0 161.024078 337144.0 161.059982 23150.0 162.019333 35579.0 163.003082 33691.0 163.039658 56741.0 166.087463 6152.0 167.021027 11778.0 168.065872 16376.0 169.026138 27813.0 169.061615 102123.0 172.053909 3823.0 173.060623 30994.0 174.031921 6587.0 175.039993 39427.0 178.086639 4420.0 180.030045 295862.0 181.037811 7429.0 187.039871 23318.0 187.076096 369156.0 189.054733 7634.0 191.03479 7674.0 191.08287 3860.0 193.06163 17845.0 194.047333 7130.0 194.06926 5205.0 201.056061 19925.0 201.091858 50614.0 207.076782 4435.0 209.060684 5130.0 209.092789 43150.0 211.075836 96022.0 214.06311 51086.0 215.070496 8402.0 219.029068 6348.0 221.093735 4336.0 223.076355 23072.0 225.05542 4726.0 225.090225 4948.0 227.07103 22673.0 229.086716 155834.0 237.055771 27612.0 239.072632 6726.0 239.103424 5206.0 240.043091 8638.0 241.087418 18220.0 245.045853 16690.0 249.092316 5063.0 251.07106 30733.0 253.0504 39698.0 253.083359 7441.0 254.057785 5766.0 255.065903 93553.0 256.039276 4051.0 257.082275 4464.0 265.086884 32624.0 267.065613 37840.0 269.081512 26824.0 271.061096 45271.0 273.076782 597441.0 275.071625 15783.0 278.057922 15709.0 283.097015 13804.0 285.076111 47274.0 287.094849 4449.0 291.065002 29054.0 293.045502 17260.0 293.082489 54559.0 294.053314 8086.0 295.061218 77932.0 297.039917 8284.0 298.048126 4596.0 300.123474 5869.0 308.032959 3818.0 308.092133 6039.0 308.129761 5804.0 309.076019 19559.0 310.144684 6066.0 311.05835 9492.0 311.091309 38077.0 313.071747 103415.0 314.06958 6414.0 314.139801 6502.0 319.061523 17624.0 320.130035 7931.0 321.038696 7589.0 322.047485 31612.0 324.025452 5880.0 326.103455 20934.0 326.14212 4528.0 328.161682 4613.0 330.134674 34054.0 335.054199 25494.0 336.086151 7885.0 336.125458 7141.0 337.071228 99837.0 338.140228 42744.0 340.061188 8518.0 340.120941 16535.0 352.079285 8185.0 353.067352 35449.0 354.092926 8286.0 354.135315 33677.0 355.082489 177020.0 355.130341 15608.0 356.077148 7947.0 356.150574 82058.0 358.129639 2030056.0 363.130524 4702.0 364.119476 48715.0 366.040924 26481.0 370.093903 16281.0 371.158569 16210.0 380.076538 6831.0 381.060883 134465.0 381.142029 30283.0 382.129639 87300.0 398.044006 3380.0 398.087402 172545.0 399.154633 77187.0 400.140167 1144228.0 425.135345 72651.0 426.119507 872002.0 443.146118 4459247.0 444.130402 120565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110717 PEPMASS=427.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tetracycline///tetracycline(1-)///tetracycline zwitterion///tetracycline CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110717 SCANS=8283 57.54388 3190.0 58.06554 43508.0 58.883629 2901.0 64.354424 3644.0 66.495018 3159.0 70.065338 12811.0 73.90271 4732.0 84.044594 13903.0 86.06012 67420.0 87.556374 3079.0 88.305389 2918.0 92.372398 4064.0 98.060013 423053.0 102.598213 3040.0 118.458443 2989.0 126.054893 141446.0 127.210854 3102.0 139.026215 4317.0 152.033676 4484.0 154.049728 1055560.0 171.07605 48197.0 172.059891 34931.0 194.044067 5500.0 213.092621 5601.0 223.075928 5661.0 225.089676 3407.0 226.063034 6043.0 239.070206 8209.0 241.085526 210298.0 243.065353 21345.0 248.654419 3648.0 251.070145 46724.0 257.080261 107499.0 263.068878 5263.0 267.064941 154503.0 269.080414 282002.0 275.071075 3540.0 278.056061 17891.0 279.064056 7678.0 285.075623 13934.0 291.065399 57115.0 293.080994 37430.0 296.127991 25876.0 297.075317 40040.0 305.044342 4458.0 306.051483 13604.0 309.074738 15387.0 319.060394 38595.0 321.074615 164840.0 334.04599 32460.0 337.069733 274113.0 347.054077 16044.0 349.069366 122258.0 355.080627 26506.0 364.117645 14517.0 365.065735 93571.0 382.092499 14251.0 392.112244 74343.0 410.122742 3846678.0 427.14917 2843561.0 428.13382 34734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110718 PEPMASS=374.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)-3-(2-chlorophenyl)prop-2-e namide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)C=Cc3ccccc3Cl)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H16ClNO5/c1-24-14-9-12-10-26-19(23)16(12)17(18(14)25-2)21-15(22)8-7-11-5-3-4-6-13(11)20/h3-9H,10H2,1-2H3,(H,21,22)/b8-7+ INCHIAUX=RLKUKIFLNNAKDE-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110718 SCANS=8284 59.344959 2697.0 66.195503 3201.0 88.71067 2961.0 92.377228 3593.0 101.038689 6588.0 102.046082 32968.0 137.015152 474783.0 145.44902 3187.0 157.968948 4205.0 165.010025 4843001.0 165.560883 3679.0 178.040375 4340.0 212.131805 3413.0 282.766998 3453.0 356.06839 3265.0 374.077972 316281.0 384.765167 3967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110719 PEPMASS=396.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)-3-(2-chlorophenyl)prop-2-e namide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)C=Cc3ccccc3Cl)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H16ClNO5/c1-24-14-9-12-10-26-19(23)16(12)17(18(14)25-2)21-15(22)8-7-11-5-3-4-6-13(11)20/h3-9H,10H2,1-2H3,(H,21,22)/b8-7+ INCHIAUX=RLKUKIFLNNAKDE-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110719 SCANS=8285 57.33115 2382.0 63.657822 2551.0 92.385094 3198.0 118.660713 2895.0 136.218048 2756.0 157.961349 2387.0 161.201935 2465.0 216.026031 2655.0 300.911621 2802.0 396.06012 2339504.0 405.777496 3226.0 414.068878 3605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110720 PEPMASS=397.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Podofilox CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-XVVDYKMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110720 SCANS=8286 50.869591 3558.0 56.255661 3469.0 57.80439 3255.0 58.827278 4215.0 60.927231 3075.0 61.62714 3346.0 69.703667 3133.0 73.135338 3300.0 75.044357 7983.0 79.587517 3380.0 85.028603 161090.0 92.371101 3503.0 104.279503 5347.0 104.696243 3448.0 107.526482 4052.0 118.648659 5455.0 119.049316 5135.0 119.325897 3388.0 128.803482 3467.0 135.043884 34995.0 136.206161 3855.0 143.048813 5183.0 147.04393 115836.0 148.052368 4431.0 149.023087 28333.0 149.059586 4636.0 153.055267 3743.0 154.062637 4428.0 159.044601 5405.0 166.06221 24336.0 167.070099 5429.0 169.085434 22095.0 173.059631 21174.0 175.038559 8934.0 177.054794 53804.0 181.085693 94520.0 185.059723 120989.0 192.0784 7302.0 195.065216 203473.0 199.038925 4927.0 201.053848 34392.0 210.452835 6577.0 223.095993 7597.0 229.049271 331486.0 231.103516 11436.0 233.079483 6139.0 237.054321 5644.0 239.069748 71051.0 246.067657 5352.0 247.096954 7736.0 252.079468 4436.0 253.086487 18103.0 259.074768 4540.0 260.065552 5483.0 261.091095 13751.0 262.098022 6761.0 263.070862 18820.0 263.106323 6595.0 264.113251 4252.0 267.064728 70027.0 268.070557 4244.0 269.080017 36889.0 274.061493 5379.0 275.095428 59152.0 276.078003 6519.0 277.086151 58489.0 278.09259 15289.0 279.099915 7152.0 282.088226 1217507.0 283.059845 120265.0 283.096161 52416.0 285.111816 4949.0 288.078156 9089.0 289.085388 90562.0 290.058563 7905.0 290.092438 59127.0 291.065125 64889.0 291.101349 51945.0 292.073853 7868.0 292.109711 19972.0 293.081329 17810.0 293.117126 31600.0 296.105347 4643.0 297.075409 137142.0 298.083069 481306.0 303.064819 7873.0 304.073059 16974.0 305.080383 122356.0 306.088074 369591.0 307.058868 7617.0 307.096039 103888.0 308.104767 17654.0 309.076263 5247.0 311.091675 5616.0 312.098724 287646.0 313.106384 1497335.0 316.073517 6394.0 317.080566 17408.0 318.088348 19702.0 319.05835 7153.0 319.096466 94647.0 320.10376 341733.0 321.07431 46687.0 321.111664 321262.0 322.08197 10002.0 322.118744 76026.0 323.090576 58219.0 323.127716 6087.0 324.099609 7456.0 326.114471 7852.0 327.122467 4288.0 332.065765 12806.0 333.075806 78365.0 334.082062 15369.0 335.089783 37341.0 336.09848 98662.0 337.0672 6417.0 337.107483 29506.0 338.113403 77390.0 339.084015 17675.0 339.122528 18355.0 346.080963 12700.0 347.091034 50757.0 348.098633 154830.0 348.1474 6418.0 349.068268 88851.0 349.107147 14502.0 351.085327 27339.0 351.122833 473728.0 353.139099 56047.0 354.110199 8286.0 355.117279 167055.0 363.083923 7698.0 364.09314 85396.0 365.101166 16719.0 366.109375 176167.0 367.078125 7156.0 367.119781 14721.0 369.131653 54139.0 379.116913 351273.0 382.102753 35430.0 397.127716 8525548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110721 PEPMASS=437.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Podofilox CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-XVVDYKMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110721 SCANS=8287 63.443439 2826.0 157.948563 3573.0 250.007629 3750.0 264.16925 3547.0 317.811584 3237.0 422.095825 20186.0 437.120178 6627194.0 455.130096 73209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110722 PEPMASS=459.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Podofilox CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-XVVDYKMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110722 SCANS=8288 53.21674 2145.0 82.403419 2711.0 84.887878 2732.0 174.956711 3170.0 211.925766 2526.0 211.945175 2553.0 249.060593 2555.0 254.622849 2503.0 264.120636 2646.0 288.356323 2861.0 344.876465 11551.0 379.473999 2792.0 459.130646 9782.0 471.862762 2847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110723 PEPMASS=415.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Podofilox CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-XVVDYKMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110723 SCANS=8289 53.449291 3120.0 54.895061 3008.0 66.564522 3054.0 83.243042 3205.0 85.028503 41028.0 115.054337 21811.0 117.069771 171442.0 118.640427 3412.0 122.036308 20549.0 131.049118 17643.0 133.064941 21098.0 135.0439 92939.0 143.048874 45205.0 145.064713 328391.0 147.044113 22086.0 147.0802 3604.0 149.022461 5111.0 151.039261 27791.0 153.054642 14305.0 154.061691 19313.0 155.048859 23673.0 157.956818 4034.0 159.043549 5934.0 161.059616 77898.0 168.077728 24064.0 169.085632 133544.0 171.044174 16712.0 172.052292 3571.0 173.05957 199834.0 175.075119 155954.0 177.055038 13937.0 181.085999 25544.0 185.059555 613113.0 185.383255 3826.0 188.046417 48357.0 189.05426 115160.0 190.058151 3959.0 191.069839 5386.0 195.064651 53474.0 199.038757 6232.0 201.054428 89879.0 203.070236 161603.0 219.040558 7183.0 219.065002 240906.0 229.049301 710763.0 239.070496 18493.0 247.059784 2037046.0 267.064514 13826.0 269.080261 5765.0 275.094482 5216.0 276.075897 3956.0 277.085876 12523.0 282.088135 221908.0 283.059937 31633.0 283.094391 7509.0 289.086304 14440.0 290.094391 17693.0 291.065186 18571.0 291.098602 8320.0 292.109222 3736.0 293.116852 4707.0 297.075165 37784.0 298.083527 107192.0 304.073242 4938.0 305.080383 27355.0 306.088104 114133.0 307.095337 30550.0 312.098663 72590.0 313.106354 385836.0 319.097748 23889.0 320.10379 84714.0 321.074463 16715.0 321.11203 88100.0 322.118134 18674.0 323.090637 15456.0 333.074127 17709.0 335.08905 4248.0 336.098297 23145.0 337.108185 6958.0 338.113708 20081.0 339.122009 4774.0 347.091095 17156.0 348.098816 40601.0 349.070526 19543.0 349.112366 5285.0 351.122528 146060.0 352.126373 5004.0 353.137634 34914.0 355.116943 50660.0 364.09317 20108.0 366.107971 51065.0 369.133301 14334.0 379.116852 110790.0 382.105438 15696.0 397.127655 2186679.0 400.107269 4223.0 403.613342 3890.0 415.133789 321959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110724 PEPMASS=449.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Podofilox CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-XVVDYKMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110724 SCANS=8290 104.296516 2560.0 143.546936 2380.0 174.957138 3050.0 195.247574 2449.0 358.612976 2167.0 448.860199 4209.0 449.102814 11600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110725 PEPMASS=372.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O4S/c1-24-11-7-8-15(25-2)14(9-11)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=NXXOMQYYXOOAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110725 SCANS=8291 104.283463 5139.0 122.059059 28810.0 123.067146 5551.0 132.044281 2089497.0 134.059799 5457.0 136.075897 7401.0 138.054459 8815.0 139.062592 316375.0 145.039444 13376.0 150.05484 358256.0 153.078049 8241.0 153.5923 5064.0 154.086044 4296100.0 162.00116 16761.0 162.055069 23769.0 163.062439 78706.0 164.069962 8899.0 165.040695 5202.0 166.085419 36436.0 173.33876 4752.0 179.056763 39079.0 191.027084 1625919.0 193.042374 6839.0 194.080902 9215.0 195.08812 4135.0 218.188538 21360.0 219.021942 13447909.0 219.860184 19844.0 237.041229 4174.0 251.05748 4943.0 270.648987 4270.0 354.090179 5080.0 372.100494 737528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110726 PEPMASS=370.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O4S/c1-24-11-7-8-15(25-2)14(9-11)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=NXXOMQYYXOOAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110726 SCANS=8292 57.975262 16362.0 61.209999 2322.0 92.387291 2846.0 104.299141 2722.0 116.927994 3459.0 129.899734 2851.0 136.224457 3767.0 137.047852 3868.0 145.040771 31354.0 161.035645 33619.0 177.012741 160338.0 189.013 36303.0 191.028534 180214.0 217.00766 177683.0 217.031494 5683.0 264.077576 14220.0 266.057007 195293.0 281.05365 4324.0 281.080444 265375.0 296.104034 1473884.0 370.086609 582937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110727 PEPMASS=394.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O4S/c1-24-11-7-8-15(25-2)14(9-11)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=NXXOMQYYXOOAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110727 SCANS=8293 68.531609 2855.0 72.544792 2969.0 92.370934 3581.0 95.550179 2690.0 104.489143 2679.0 109.335983 3011.0 119.684753 3951.0 133.895828 3124.0 136.180618 3074.0 136.205002 3151.0 167.020767 3037.0 169.036255 3388.0 170.673996 2839.0 213.009293 12936.0 215.02478 80154.0 239.994537 3538.0 241.003784 286715.0 248.0327 6304.0 256.052856 4295.0 320.099457 20930.0 364.034058 6570.0 379.058502 22434.0 392.061188 5109.0 394.082489 4949555.0 396.119019 4820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110728 PEPMASS=337.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-methyl-1-[(3-nitrophenyl)amino]furano[2,3-h]chromen-8-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c1ccc1occ(Nc3cccc([N+](=O)[O-])c3)c12 INCHI=InChI=1S/C18H12N2O5/c1-10-7-16(21)25-18-13(10)5-6-15-17(18)14(9-24-15)19-11-3-2-4-12(8-11)20(22)23/h2-9,19H,1H3 INCHIAUX=GPZZFJZKVHFXBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110728 SCANS=8294 54.141449 2730.0 92.382637 3973.0 104.289917 4251.0 131.048874 3108.0 132.056458 2770.0 142.518387 2802.0 149.03421 3390.0 160.051575 7319.0 161.059692 17884.0 171.04361 3255.0 172.051926 6805.0 187.039658 6780.0 189.054749 210275.0 199.038925 26397.0 200.047333 6913.0 206.095581 5451.0 207.101715 3444.0 220.07547 7199.0 232.456238 2855.0 233.083405 16807.0 234.091492 71082.0 235.099747 17600.0 244.073959 3310.0 246.090027 15948.0 248.071198 14728.0 250.085861 5554.0 251.094513 6720.0 259.513702 3117.0 262.086182 175241.0 263.066681 5675.0 263.094421 109149.0 266.081177 4035.0 267.089233 5071.0 273.079498 3792.0 274.074524 6381.0 275.057007 6002.0 277.074524 39951.0 278.080811 14418.0 279.08963 5798.0 281.092346 4326.0 289.073242 18602.0 290.081268 499104.0 291.088989 209595.0 292.08432 5937.0 294.074707 44484.0 295.08551 23283.0 303.076538 13427.0 307.084045 14569.0 308.090759 3714.0 309.087341 43435.0 320.079071 236319.0 322.071167 75365.0 323.035034 4573.0 323.078644 229955.0 337.081879 4566086.0 339.070312 4475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110729 PEPMASS=359.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-methyl-1-[(3-nitrophenyl)amino]furano[2,3-h]chromen-8-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c1ccc1occ(Nc3cccc([N+](=O)[O-])c3)c12 INCHI=InChI=1S/C18H12N2O5/c1-10-7-16(21)25-18-13(10)5-6-15-17(18)14(9-24-15)19-11-3-2-4-12(8-11)20(22)23/h2-9,19H,1H3 INCHIAUX=GPZZFJZKVHFXBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110729 SCANS=8295 76.603157 2825.0 77.301086 2548.0 81.03363 5012.0 118.648338 2797.0 130.774933 3183.0 216.44136 2500.0 272.459137 2699.0 310.333984 2758.0 359.063995 3169573.0 360.834869 3383.0 366.633972 2924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110730 PEPMASS=335.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-methyl-1-[(3-nitrophenyl)amino]furano[2,3-h]chromen-8-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c1ccc1occ(Nc3cccc([N+](=O)[O-])c3)c12 INCHI=InChI=1S/C18H12N2O5/c1-10-7-16(21)25-18-13(10)5-6-15-17(18)14(9-24-15)19-11-3-2-4-12(8-11)20(22)23/h2-9,19H,1H3 INCHIAUX=GPZZFJZKVHFXBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110730 SCANS=8296 66.757553 3074.0 68.719566 2431.0 71.651932 2440.0 81.051003 2247.0 92.397202 2354.0 99.7976 2665.0 104.243019 2078.0 112.656036 2535.0 121.710983 2219.0 139.562241 2167.0 149.281479 2149.0 171.032562 12778.0 171.065826 2659.0 201.031403 17690.0 208.853851 10127.0 227.210587 2472.0 232.075974 2426.0 261.079468 9763.0 266.986023 2679.0 277.074829 3666.0 293.069305 9360.0 294.981873 12683.0 305.069 27465.0 307.068298 2778.0 314.986389 20281.0 321.063751 3344.0 325.059357 3826.0 334.978973 43292.0 335.067841 374004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110731 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S/c1-9-4-3-5-10(6-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=OTWOCXUXCQGJON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110731 SCANS=8297 53.494221 2855.0 66.750313 2845.0 70.79924 2788.0 82.40818 4244.0 94.252617 3002.0 104.298317 3624.0 120.080597 62466.0 120.389832 3214.0 131.073257 26461.0 136.226273 3513.0 146.060242 6196.0 148.075485 13690.0 150.053833 3449.0 151.061783 17787.0 163.061142 4010.0 181.017639 237879.0 195.033401 1135603.0 213.044281 13441.0 223.028183 5676186.0 236.059341 6755.0 312.091919 29295.0 330.101288 365383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110732 PEPMASS=328.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S/c1-9-4-3-5-10(6-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=OTWOCXUXCQGJON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110732 SCANS=8298 61.988049 3787.0 65.36734 2465.0 65.68364 2427.0 69.546387 2228.0 77.882339 3115.0 79.029869 3381.0 82.402786 2811.0 82.40979 2793.0 85.47493 2695.0 118.66436 3237.0 129.907028 2579.0 130.04216 2413.0 144.045654 61644.0 149.046967 234704.0 152.02861 10214.0 165.042267 4727.0 178.03302 32799.0 179.003143 3232.0 180.011215 288481.0 181.019089 97619.0 181.037079 3472.0 191.946579 3725.0 193.018616 9806.0 195.034805 64847.0 208.364334 2311.0 221.014038 42954.0 254.104843 45880.0 328.087372 442184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110733 PEPMASS=352.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S/c1-9-4-3-5-10(6-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=OTWOCXUXCQGJON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110733 SCANS=8299 50.38036 2705.0 92.381203 4175.0 106.491043 3274.0 115.483994 3244.0 136.213562 3979.0 157.979752 3968.0 170.058182 14289.0 173.04364 37135.0 196.52475 3386.0 202.029907 6875.0 202.999847 4827.0 204.00737 190985.0 213.038437 17014.0 217.015305 15979.0 245.010025 97445.0 350.380798 6362.0 351.57312 7218.0 352.083221 9216140.0 353.802032 5741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110734 PEPMASS=657.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylphenyl)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S/c1-9-4-3-5-10(6-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=OTWOCXUXCQGJON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110734 SCANS=8300 65.228867 3377.0 66.25528 2994.0 69.968491 2642.0 73.837173 2589.0 82.414703 3138.0 92.396179 3916.0 107.047607 3051.0 113.948776 2659.0 144.044388 3747.0 149.046753 12256.0 180.011383 18123.0 181.019104 3554.0 208.776321 4933.0 208.795776 7306.0 296.169098 2756.0 303.244385 5754.0 328.087463 82202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110735 PEPMASS=335.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(4-chlorophenyl)acetylamino]carbamoyl}propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=NN=C(O)Cc1ccc(Cl)cc1 INCHI=InChI=1S/C14H17ClN2O4/c1-2-21-14(20)8-7-12(18)16-17-13(19)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,18)(H,17,19) INCHIAUX=BRDFXYDEIUTGBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110735 SCANS=8301 66.262016 2963.0 69.76255 2566.0 88.92469 2651.0 165.063431 45385.0 169.046936 101888.0 333.495789 5022.0 335.076324 5684035.0 336.670502 5189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110736 PEPMASS=313.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(4-chlorophenyl)acetylamino]carbamoyl}propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=NN=C(O)Cc1ccc(Cl)cc1 INCHI=InChI=1S/C14H17ClN2O4/c1-2-21-14(20)8-7-12(18)16-17-13(19)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,18)(H,17,19) INCHIAUX=BRDFXYDEIUTGBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110736 SCANS=8302 52.921349 2389.0 53.40152 2765.0 55.018299 39357.0 55.195549 2786.0 64.337196 2581.0 65.511688 2795.0 73.028748 99625.0 73.946632 2868.0 87.05555 3062.0 91.054497 26923.0 101.023331 1631016.0 107.964203 3060.0 115.050194 613157.0 115.849213 3049.0 118.646606 2983.0 119.033829 14751.0 125.015198 365805.0 129.05455 2142397.0 149.023163 15895.0 153.046021 3081.0 161.077148 5378.0 161.091888 111998.0 161.10704 5765.0 185.047455 45943.0 230.8909 3160.0 248.899673 21394.0 266.910706 3354.0 267.052673 413802.0 295.084015 50137.0 313.093536 21992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110737 PEPMASS=311.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(4-chlorophenyl)acetylamino]carbamoyl}propanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=NN=C(O)Cc1ccc(Cl)cc1 INCHI=InChI=1S/C14H17ClN2O4/c1-2-21-14(20)8-7-12(18)16-17-13(19)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,18)(H,17,19) INCHIAUX=BRDFXYDEIUTGBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110737 SCANS=8303 59.488869 2443.0 73.952469 3272.0 77.227547 2314.0 80.366707 2689.0 81.580368 2303.0 82.398376 3485.0 92.378113 3573.0 98.024742 226833.0 105.145866 2185.0 113.035759 207205.0 126.973801 2606.0 129.183182 2702.0 136.203827 2634.0 145.473236 2948.0 146.961334 36498.0 150.995804 44614.0 174.956192 249562.0 180.038208 2636.0 209.899078 4697.0 242.943512 32664.0 265.038574 775686.0 310.997742 16488.0 311.081085 10646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110738 PEPMASS=347.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(4-chlorophenyl)acetylamino]carbamoyl}propanoate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=NN=C(O)Cc1ccc(Cl)cc1 INCHI=InChI=1S/C14H17ClN2O4/c1-2-21-14(20)8-7-12(18)16-17-13(19)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,18)(H,17,19) INCHIAUX=BRDFXYDEIUTGBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110738 SCANS=8304 54.632629 2305.0 58.77108 2131.0 74.440369 2056.0 83.601349 2094.0 96.008682 2086.0 98.02475 21666.0 113.035568 15978.0 118.656189 2473.0 124.890419 2080.0 131.866425 2175.0 136.209106 2466.0 157.967987 2637.0 265.038452 103857.0 311.08078 30782.0 346.977081 3750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110739 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 INCHIAUX=BOJKULTULYSRAS-OTESTREVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110739 SCANS=8305 54.995449 2190.0 60.566311 2425.0 60.723869 2149.0 68.000343 2143.0 90.177887 2230.0 102.068047 2642.0 104.307518 3389.0 122.102333 2573.0 210.766449 2376.0 258.913544 2843.0 287.201416 152714.0 319.193359 4991.0 331.191437 450658.0 349.20224 47015.0 395.207306 89214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110740 PEPMASS=333.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 INCHIAUX=BOJKULTULYSRAS-OTESTREVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110740 SCANS=8306 53.03894 3096.0 55.054859 6418.0 57.070389 2581.0 60.771622 2810.0 67.054604 29884.0 69.033867 4842.0 69.06366 3097.0 69.070213 16663.0 79.054611 23184.0 81.07019 75955.0 83.049316 7189.0 83.085663 13054.0 90.171944 2986.0 91.054314 33399.0 93.069992 62938.0 95.049278 6648.0 95.085693 113188.0 97.06456 16175.0 97.100739 3498.0 97.669357 2726.0 104.284088 3699.0 105.069962 93337.0 105.565788 3424.0 107.085571 88057.0 109.064842 24371.0 109.101151 85616.0 111.044151 100541.0 111.080467 281062.0 115.038719 13153.0 117.069839 25213.0 119.076027 5530.0 119.085533 129525.0 121.101173 117986.0 123.043533 4416.0 123.080406 5985.0 123.116791 37685.0 125.059807 6676.0 125.096024 4072.0 129.05452 26378.0 129.069733 18192.0 131.07489 5907.0 131.085464 72894.0 133.101135 147115.0 135.080414 6899.0 135.116333 26681.0 137.059692 14768.0 137.095734 21227.0 139.075714 4980.0 139.111374 12897.0 141.070129 3631.0 142.078262 3518.0 143.085388 27843.0 145.065338 4392.0 145.101257 292541.0 147.079865 12349.0 147.116867 299698.0 149.059845 5056.0 149.096375 12753.0 149.132187 23577.0 151.075485 15378.0 151.111542 22790.0 155.072021 3471.0 155.085663 19218.0 157.064621 3336.0 157.100967 43138.0 158.110214 3336.0 159.081024 5237.0 159.116852 82759.0 161.095779 7337.0 161.132248 40936.0 163.075348 30484.0 163.110703 3025.0 163.147736 12232.0 165.090897 5928.0 165.164444 3702.0 167.085785 6069.0 169.101196 35830.0 171.080994 6757.0 171.116821 51376.0 173.059906 4865.0 173.096283 7041.0 173.13237 56116.0 175.075317 18454.0 175.148132 378866.0 176.156097 31084.0 177.091003 51966.0 177.163528 29315.0 179.105499 5222.0 181.100998 15047.0 183.116577 32706.0 185.096329 14911.0 185.132614 20596.0 185.393997 3558.0 187.075607 24145.0 187.148041 447021.0 188.155426 26659.0 189.091278 40224.0 189.163406 15351.0 191.106537 24312.0 191.141876 6451.0 193.0849 5048.0 195.11673 22428.0 197.133057 14474.0 199.076279 3519.0 199.110931 7041.0 199.147552 15951.0 200.156235 3506.0 201.091354 29886.0 201.163284 22956.0 203.10672 49644.0 205.085968 18788.0 205.15863 385697.0 206.166641 13186.0 207.101105 30721.0 207.172241 4429.0 209.096588 5594.0 209.132111 18830.0 211.112579 6160.0 211.148132 40304.0 213.090851 18840.0 213.164032 28164.0 215.106537 49986.0 217.122025 25868.0 219.100891 6309.0 221.116684 45881.0 223.094574 6709.0 223.147034 5628.0 223.168533 5977.0 225.16156 4925.0 227.106613 58725.0 227.131805 3757.0 227.141083 3302.0 229.122391 32496.0 229.157944 6053.0 231.137863 6582.0 233.117172 17897.0 235.132812 3833.0 237.128723 7519.0 239.141769 13317.0 239.178391 4953.0 241.121811 81693.0 243.137634 15613.0 245.117401 5619.0 247.132065 3441.0 251.178909 15843.0 255.137634 95719.0 257.15332 329299.0 259.133148 5344.0 267.1745 11915.0 269.153748 20889.0 269.190002 14221.0 273.147552 15707.0 273.182007 5264.0 275.163788 97982.0 279.172516 14999.0 285.184601 381766.0 287.167114 4334.0 287.198334 22277.0 297.184479 338410.0 303.155273 6489.0 303.194946 230163.0 315.195038 448092.0 333.205658 1545424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110741 PEPMASS=385.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 INCHIAUX=BOJKULTULYSRAS-OTESTREVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110741 SCANS=8307 55.21286 2169.0 59.2276 2330.0 92.397133 2904.0 104.305969 2713.0 112.985474 49855.0 180.973358 14283.0 248.960632 15822.0 316.878418 3189.0 339.863068 2782.0 357.879272 3736.0 385.178894 383598.0 611.952698 2507.0 731.42981 2309.0 742.406921 2789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110742 PEPMASS=373.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 INCHIAUX=BOJKULTULYSRAS-OTESTREVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110742 SCANS=8308 50.304062 2368.0 54.249378 2281.0 92.368591 3274.0 133.025833 5997.0 137.986755 2618.0 162.828766 2804.0 263.161255 4786.0 299.821014 2564.0 352.178009 2997.0 358.711334 2996.0 373.198212 1271355.0 391.207428 37890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110743 PEPMASS=496.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C22H26BrNO5S/c1-4-30-9-8-29-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=CUFTURFAMUTMKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110743 SCANS=8309 55.054871 5913.0 60.512169 2625.0 61.011131 302702.0 64.395447 2912.0 68.185654 3719.0 74.040367 2991.0 79.461288 2741.0 89.04216 3417489.0 104.290314 3406.0 109.521362 3177.0 112.719597 3196.0 157.974503 4449.0 162.091309 7563.0 175.994003 3234.0 188.070251 6729.0 206.0811 344242.0 232.09726 7546.0 234.112686 37030.0 235.998566 3281.0 266.084564 149190.0 280.095795 5026.0 294.115387 1516047.0 295.083923 15200.0 296.091736 15776.0 310.10675 26925.0 346.009064 3811.0 358.00708 19820.0 359.985596 4337.0 374.002045 10943.0 375.008453 34166.0 390.033081 963999.0 496.074829 84869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110744 PEPMASS=494.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C22H26BrNO5S/c1-4-30-9-8-29-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=CUFTURFAMUTMKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110744 SCANS=8310 51.855789 2495.0 61.0112 6928.0 67.580322 3332.0 73.961357 3195.0 74.718803 2708.0 77.435043 2809.0 77.606361 2934.0 78.91861 514448.0 102.057617 2723.0 104.297478 4007.0 136.807465 3041.0 148.040634 3139.0 158.061462 4542.0 160.076965 82202.0 174.056351 3067.0 179.665634 3198.0 185.932251 462759.0 200.95575 217957.0 200.977249 5005.0 203.059387 17314.0 204.066452 47715.0 223.92746 2793.0 235.047974 11336.0 260.476013 2744.0 292.10141 120276.0 293.069214 6119.0 316.033173 3193.0 388.019531 24207.0 412.689301 3849.0 426.959229 3276.0 450.849091 2859.0 494.064606 1460348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110745 PEPMASS=518.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C22H26BrNO5S/c1-4-30-9-8-29-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=CUFTURFAMUTMKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110745 SCANS=8311 89.042152 872862.0 104.225273 3853.0 118.658142 3181.0 140.285065 3315.0 147.210785 3157.0 172.044617 3991.0 184.073563 23478.0 206.081345 22660.0 228.062546 32625.0 290.079468 4668.0 298.10498 3755.0 349.67807 3949.0 416.152191 3991.0 416.667938 3738.0 429.019775 4301.0 430.028839 7265.0 474.071228 19924.0 489.021545 7101.0 490.030029 52266.0 515.024597 5520.0 518.060547 7021477.0 521.127808 6183.0 559.088867 41996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110746 PEPMASS=540.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C22H26BrNO5S/c1-4-30-9-8-29-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=CUFTURFAMUTMKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110746 SCANS=8312 60.147751 2410.0 78.918411 14046.0 86.352089 2940.0 92.390297 2685.0 124.804482 2938.0 156.924011 2918.0 157.993195 3122.0 160.078262 3174.0 185.931915 12750.0 235.698059 2638.0 292.101166 3471.0 386.361877 2535.0 389.377533 2918.0 494.064423 61104.0 533.975037 2745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110747 PEPMASS=566.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1NSO0W CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC INCHI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1 INCHIAUX=MLKLDGSYMHFAOC-AREMUKBSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110747 SCANS=8313 58.066261 127912.0 60.081539 3998859.0 66.414993 101090.0 66.728783 104256.0 71.073692 554380.0 71.086128 553095.0 73.767776 123534.0 85.101303 147454.0 86.097054 15807835.0 92.359367 141439.0 95.086143 191631.0 98.984306 218763.0 104.107384 1118045.0 125.000053 6864493.0 130.210693 118118.0 136.186172 121897.0 155.143219 142406.0 162.141159 120861.0 184.073471 148462864.0 412.246307 199006.0 486.574188 130028.0 566.381836 65604528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110748 PEPMASS=588.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1NSO0W CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC INCHI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1 INCHIAUX=MLKLDGSYMHFAOC-AREMUKBSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110748 SCANS=8314 57.070648 234953.0 63.175678 8839.0 67.054993 85566.0 69.070427 16053.0 71.073639 96998.0 71.086197 463858.0 81.070534 257080.0 83.086052 15498.0 85.09597 8844.0 85.101799 292022.0 86.097038 977066.0 92.358772 9213.0 95.079727 13648.0 95.08606 299869.0 104.263496 13357.0 124.999748 8931.0 137.132584 70889.0 138.871216 7794.0 146.981812 2088654.0 155.143021 284179.0 164.992416 10497.0 200.111908 10034.0 210.7742 8866.0 335.161377 10589.0 352.692261 8324.0 357.142944 69043.0 383.314972 460505.0 394.235321 41697.0 405.297241 983288.0 410.909332 8142.0 416.217133 18777.0 507.395325 8153.0 529.290161 1708971.0 588.363464 6801829.0 589.358337 14324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110749 PEPMASS=600.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1NSO0W CollisionEnergy:102040 [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC INCHI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1 INCHIAUX=MLKLDGSYMHFAOC-AREMUKBSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110749 SCANS=8315 73.945953 4411.0 78.958778 24901.0 92.367798 4686.0 102.631767 3086.0 114.523643 3173.0 128.729446 3058.0 168.043198 37903.0 171.139297 1915268.0 183.65303 3138.0 224.069351 26402.0 378.20517 19264.0 396.216461 60190.0 550.352173 1657078.0 600.344788 560524.0 600.457336 8288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110750 PEPMASS=485.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(3,4-dimethoxyphenyl)-2-oxoethylthio]-4-(4-fluorophenyl)-6-phenylpyridine -3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)cc1OC INCHI=InChI=1S/C28H21FN2O3S/c1-33-26-13-10-20(14-27(26)34-2)25(32)17-35-28-23(16-30)22(18-8-11-21(29)12-9-18)15-24(31-28)19-6-4-3-5-7-19/h3-15H,17H2,1-2H3 INCHIAUX=ZAZYRSDPAJXQGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110750 SCANS=8316 78.248062 3410.0 92.394928 3218.0 93.536018 3605.0 107.048767 5167.0 136.051346 14167.0 151.075165 387298.0 155.069672 5938.0 160.136581 3968.0 165.054413 531526.0 166.381927 3034.0 179.069824 24055.0 180.078552 7269.0 216.026749 7943.0 273.081879 6426.0 275.096893 5455.0 283.156769 4191.0 285.082031 12960.0 286.089172 92584.0 292.059753 16865.0 306.060516 5157.0 307.068451 5618.0 318.061523 34846.0 319.069275 1777316.0 347.064117 619544.0 364.19339 3575.0 372.977356 4626.0 451.092224 25195.0 467.121277 16099.0 485.13205 3587074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110751 PEPMASS=507.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(3,4-dimethoxyphenyl)-2-oxoethylthio]-4-(4-fluorophenyl)-6-phenylpyridine -3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)cc1OC INCHI=InChI=1S/C28H21FN2O3S/c1-33-26-13-10-20(14-27(26)34-2)25(32)17-35-28-23(16-30)22(18-8-11-21(29)12-9-18)15-24(31-28)19-6-4-3-5-7-19/h3-15H,17H2,1-2H3 INCHIAUX=ZAZYRSDPAJXQGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110751 SCANS=8317 60.54734 2798.0 61.153858 3554.0 61.314751 3898.0 72.946167 3129.0 73.166496 3829.0 82.411293 4345.0 92.391937 3984.0 105.160698 2875.0 157.995834 3631.0 180.35405 3458.0 206.297333 3543.0 265.40213 3241.0 281.586151 3434.0 492.091095 3629.0 507.114197 5257566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110752 PEPMASS=483.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-(3,4-dimethoxyphenyl)-2-oxoethylthio]-4-(4-fluorophenyl)-6-phenylpyridine -3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)cc1OC INCHI=InChI=1S/C28H21FN2O3S/c1-33-26-13-10-20(14-27(26)34-2)25(32)17-35-28-23(16-30)22(18-8-11-21(29)12-9-18)15-24(31-28)19-6-4-3-5-7-19/h3-15H,17H2,1-2H3 INCHIAUX=ZAZYRSDPAJXQGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110752 SCANS=8318 68.814217 3205.0 73.979309 2195.0 81.549026 2165.0 82.427788 2835.0 87.791527 2630.0 117.556969 2433.0 119.084824 2553.0 135.007248 2790.0 139.629059 2339.0 224.893646 2666.0 234.74202 3057.0 267.055145 2661.0 318.062622 64342.0 453.065521 2618.0 462.977142 10381.0 468.094482 10967.0 473.004181 2877.0 482.994904 50923.0 483.118011 230405.0 652.236572 2821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110753 PEPMASS=402.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-furylcarbonyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc12 INCHI=InChI=1S/C19H19N3O5S/c1-13-11-18(23)20-16-5-4-14(12-15(13)16)28(25,26)22-8-6-21(7-9-22)19(24)17-3-2-10-27-17/h2-5,10-12H,6-9H2,1H3,(H,20,23) INCHIAUX=BPTALPXCCGYQLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110753 SCANS=8319 56.04987 5059.0 64.706161 4157.0 68.013527 4966.0 68.049889 144699.0 69.057762 112146.0 70.065598 6476.0 73.258553 3240.0 79.054573 74046.0 80.736633 3759.0 81.033852 6956.0 83.012444 4080.0 83.060631 177558.0 84.062622 6422.0 84.068451 181930.0 91.053978 4678.0 94.02887 3739.0 95.012901 2653053.0 106.065132 211808.0 106.071548 4252.0 106.073334 5819.0 111.055168 37009.0 112.039047 28514.0 113.071167 8695.0 113.305313 3649.0 120.044411 48738.0 124.075729 5033.0 130.065125 518238.0 134.060028 206524.0 138.05481 14161.0 146.05954 14695.0 147.597641 3427.0 151.086548 6949.0 158.060013 448170.0 159.069199 8315.0 161.04689 21513.0 162.054947 129431.0 163.086731 8132.0 174.054947 825127.0 176.070328 70255.0 179.081436 723029.0 181.09671 22534.0 186.053513 137185.0 186.066757 166517.0 190.031143 3960.0 191.057587 23813.0 199.086105 6566.0 206.026138 4179.0 217.065216 4484.0 222.021835 1321823.0 224.036926 24243.0 238.806595 3350.0 243.042877 35631.0 254.08252 5852.0 306.089813 4881.0 308.105988 5808.0 334.084167 6399.0 352.095673 209141.0 365.228394 4352.0 402.11145 8623183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110754 PEPMASS=400.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-furylcarbonyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc12 INCHI=InChI=1S/C19H19N3O5S/c1-13-11-18(23)20-16-5-4-14(12-15(13)16)28(25,26)22-8-6-21(7-9-22)19(24)17-3-2-10-27-17/h2-5,10-12H,6-9H2,1H3,(H,20,23) INCHIAUX=BPTALPXCCGYQLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110754 SCANS=8320 66.345749 2589.0 73.959007 3833.0 79.957024 28601.0 108.045799 4176.0 132.045807 4153.0 133.053818 3081.0 136.039642 2910.0 145.053711 2599.0 158.061371 6184.0 160.040558 289754.0 161.048248 10997.0 173.048309 274625.0 185.411209 3002.0 188.035568 5850.0 221.014862 10760.0 222.02298 15323.0 326.524109 2800.0 342.746155 2693.0 400.097473 1943285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110755 PEPMASS=424.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-furylcarbonyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc12 INCHI=InChI=1S/C19H19N3O5S/c1-13-11-18(23)20-16-5-4-14(12-15(13)16)28(25,26)22-8-6-21(7-9-22)19(24)17-3-2-10-27-17/h2-5,10-12H,6-9H2,1H3,(H,20,23) INCHIAUX=BPTALPXCCGYQLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110755 SCANS=8321 60.532372 2860.0 66.73381 2682.0 67.973923 2460.0 73.948013 3829.0 82.390221 2863.0 106.910851 2913.0 117.977882 2744.0 133.598206 3025.0 145.773514 2648.0 178.256485 2554.0 424.093414 2567282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110756 PEPMASS=801.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-furylcarbonyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc12 INCHI=InChI=1S/C19H19N3O5S/c1-13-11-18(23)20-16-5-4-14(12-15(13)16)28(25,26)22-8-6-21(7-9-22)19(24)17-3-2-10-27-17/h2-5,10-12H,6-9H2,1H3,(H,20,23) INCHIAUX=BPTALPXCCGYQLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110756 SCANS=8322 64.716042 3485.0 70.76738 3703.0 73.923607 3250.0 77.241837 3468.0 82.400543 3256.0 92.3778 3250.0 104.288857 3323.0 123.530457 3061.0 157.968338 3611.0 160.040314 22840.0 160.053833 3116.0 173.048706 30143.0 177.005951 3219.0 204.842087 3815.0 242.233536 3518.0 284.063965 4900.0 292.04425 3531.0 330.916809 3707.0 400.097168 418774.0 648.427612 3616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110757 PEPMASS=612.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(1,2-dimethylindol-3-yl)ethyl]-2-{4-[4-methyl-3-(piperidylsulfonyl)phenyl ]-1-oxo(2-hydrophthalazin-2-yl)}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nn(CC(O)=NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C34H37N5O4S/c1-23-15-16-25(21-31(23)44(42,43)38-19-9-4-10-20-38)33-28-12-5-6-13-29(28)34(41)39(36-33)22-32(40)35-18-17-26-24(2)37(3)30-14-8-7-11-27(26)30/h5-8,11-16,21H,4,9-10,17-20,22H2,1-3H3,(H,35,40) INCHIAUX=VSILYUGWCLYFCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110757 SCANS=8323 55.05476 6524.0 56.050041 43699.0 63.574711 5602.0 68.409882 4602.0 69.070351 6092.0 74.614464 5678.0 82.06543 5462.0 82.43042 6325.0 84.081009 1227778.0 85.088783 96394.0 86.096802 44316.0 98.096397 30072.0 111.934036 5164.0 130.028366 36829.0 132.047943 43776.0 148.04277 86457.0 156.080719 5796.0 157.088577 58636.0 158.032623 5161.0 158.095993 61515.0 159.099655 20521.0 171.104187 225639.0 172.111877 3404268.0 185.466003 6289.0 189.139023 47742.0 210.124817 8235.0 219.092239 9273.0 220.074722 7540.0 222.090836 34253.0 233.070038 50356.0 234.078583 18228.0 235.049591 38651.0 236.058029 34488.0 237.066833 10191.0 246.0784 23565.0 247.086227 1762424.0 248.093979 547632.0 249.101944 270426.0 250.071671 6502.0 251.081711 32112.0 261.06601 32284.0 262.073059 171675.0 263.080658 58576.0 264.08844 20921.0 265.096832 420935.0 267.113647 53679.0 275.091827 22721.0 276.11615 8289.0 278.067688 18874.0 279.07666 43555.0 280.084229 8435.0 285.044159 6895.0 293.037811 7104.0 311.047699 209457.0 313.063232 49022.0 317.150543 9229.0 330.157379 8491.0 332.174438 61422.0 342.088196 8862.0 369.124451 7548.0 396.137115 5156424.0 414.144897 6438.0 424.131805 7840731.0 437.16333 312702.0 438.164948 7409.0 594.254456 11520.0 612.263123 8941955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110758 PEPMASS=634.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(1,2-dimethylindol-3-yl)ethyl]-2-{4-[4-methyl-3-(piperidylsulfonyl)phenyl ]-1-oxo(2-hydrophthalazin-2-yl)}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nn(CC(O)=NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C34H37N5O4S/c1-23-15-16-25(21-31(23)44(42,43)38-19-9-4-10-20-38)33-28-12-5-6-13-29(28)34(41)39(36-33)22-32(40)35-18-17-26-24(2)37(3)30-14-8-7-11-27(26)30/h5-8,11-16,21H,4,9-10,17-20,22H2,1-3H3,(H,35,40) INCHIAUX=VSILYUGWCLYFCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110758 SCANS=8324 51.016911 3517.0 69.351357 3495.0 71.624496 4440.0 82.43895 5657.0 140.046814 6548.0 172.111801 88648.0 194.840027 4317.0 223.084061 19376.0 238.058884 4332.0 271.083496 32605.0 299.077026 7108.0 304.083069 7578.0 316.105103 18865.0 328.10556 69215.0 446.110809 5068.0 463.139587 49396.0 471.182526 7186.0 485.195068 137723.0 486.204224 18541.0 487.209442 8372.0 501.193085 8110.0 551.174866 9090.0 630.10376 6416.0 634.245361 13406703.0 638.435852 6472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110759 PEPMASS=656.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(1,2-dimethylindol-3-yl)ethyl]-2-{4-[4-methyl-3-(piperidylsulfonyl)phenyl ]-1-oxo(2-hydrophthalazin-2-yl)}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nn(CC(O)=NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C34H37N5O4S/c1-23-15-16-25(21-31(23)44(42,43)38-19-9-4-10-20-38)33-28-12-5-6-13-29(28)34(41)39(36-33)22-32(40)35-18-17-26-24(2)37(3)30-14-8-7-11-27(26)30/h5-8,11-16,21H,4,9-10,17-20,22H2,1-3H3,(H,35,40) INCHIAUX=VSILYUGWCLYFCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110759 SCANS=8325 90.726822 3072.0 112.98584 3771.0 199.684296 2574.0 209.374344 5258.0 209.395065 6296.0 368.118622 6376.0 417.584961 3168.0 610.24823 22118.0 653.851196 3186.0 656.254272 131541.0 767.320618 3510.0 821.203918 3734.0 974.027527 3036.0 1221.295532 3851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110760 PEPMASS=646.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(1,2-dimethylindol-3-yl)ethyl]-2-{4-[4-methyl-3-(piperidylsulfonyl)phenyl ]-1-oxo(2-hydrophthalazin-2-yl)}acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nn(CC(O)=NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C34H37N5O4S/c1-23-15-16-25(21-31(23)44(42,43)38-19-9-4-10-20-38)33-28-12-5-6-13-29(28)34(41)39(36-33)22-32(40)35-18-17-26-24(2)37(3)30-14-8-7-11-27(26)30/h5-8,11-16,21H,4,9-10,17-20,22H2,1-3H3,(H,35,40) INCHIAUX=VSILYUGWCLYFCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110760 SCANS=8326 53.148911 2384.0 71.426117 2674.0 92.425011 3497.0 136.283936 4107.0 165.861069 3459.0 613.601379 2988.0 646.226257 33938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110761 PEPMASS=515.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[5-(4-fluorophenoxy)-3-nitrophenyl ]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1 INCHI=InChI=1S/C28H21FN2O7/c1-36-24-11-19(12-25(16-24)37-2)27(32)17-3-5-18(6-4-17)28(33)30-21-13-22(31(34)35)15-26(14-21)38-23-9-7-20(29)8-10-23/h3-16H,1-2H3,(H,30,33) INCHIAUX=KKHNPTQFPOSWDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110761 SCANS=8327 59.5751 3453.0 75.442322 3081.0 83.122803 2799.0 89.998131 3933.0 111.024773 3416.0 118.669563 3101.0 146.960373 7147.0 174.956177 112438.0 179.009384 6073.0 211.039352 6621.0 237.60199 3533.0 242.943817 82333.0 244.040298 17894.0 245.038193 24538.0 273.031769 6649.0 310.93103 29822.0 374.195312 3700.0 378.919769 48386.0 378.97229 5257.0 428.974792 5517.0 440.126953 4339.0 457.087219 4669.0 468.07251 3752.0 471.099609 41298.0 472.104126 5883.0 485.079102 649010.0 494.974182 13205.0 499.094788 90045.0 500.100952 16788.0 514.983032 69358.0 515.126038 2423180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110762 PEPMASS=517.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[5-(4-fluorophenoxy)-3-nitrophenyl ]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1 INCHI=InChI=1S/C28H21FN2O7/c1-36-24-11-19(12-25(16-24)37-2)27(32)17-3-5-18(6-4-17)28(33)30-21-13-22(31(34)35)15-26(14-21)38-23-9-7-20(29)8-10-23/h3-16H,1-2H3,(H,30,33) INCHIAUX=KKHNPTQFPOSWDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110762 SCANS=8328 53.038921 6090.0 59.8335 3249.0 60.535141 3039.0 63.781029 3497.0 68.854088 3352.0 79.05426 6761.0 86.500992 3457.0 91.054573 31961.0 92.373077 3621.0 94.041733 5596.0 95.699951 3934.0 105.033318 30434.0 109.064934 28824.0 117.438164 3386.0 121.028259 16505.0 122.036301 13705.0 125.059258 15236.0 132.020844 71485.0 135.055145 6566.0 136.015686 139280.0 145.15152 4066.0 149.026291 4819.0 150.031479 3647.0 153.069992 19863.0 157.964752 3552.0 165.054718 1256376.0 168.041565 15386.0 172.068787 59290.0 175.622849 3565.0 181.064438 7941.0 197.059937 14331.0 198.067505 16699.0 199.055374 56939.0 209.076965 5020.0 211.039246 38538.0 211.075424 16024.0 213.055069 16921.0 213.091156 4137.0 221.075516 4169.0 225.054688 5186.0 226.0625 147502.0 227.069977 30648.0 230.057358 18078.0 233.075836 14241.0 237.06517 27417.0 239.070511 14760.0 241.085556 95677.0 242.056946 44483.0 243.102081 6219.0 245.083038 4675.0 248.086197 27511.0 249.069946 5298.0 253.049652 4464.0 254.057465 22193.0 255.064774 70590.0 262.078156 6922.0 269.080627 1076176.0 270.083618 73459.0 273.076904 6172.0 276.081818 75544.0 277.091736 28221.0 304.076935 34564.0 305.085785 17225.0 306.081421 5274.0 325.072144 5380.0 337.074066 34358.0 351.077911 8364.0 353.071014 5212.0 379.072083 142412.0 397.082916 1824517.0 438.109497 6053.0 487.129517 17030.0 502.114624 23870.0 514.11615 5130.0 517.140503 4687453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110763 PEPMASS=1031.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[5-(4-fluorophenoxy)-3-nitrophenyl ]carboxamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1 INCHI=InChI=1S/C28H21FN2O7/c1-36-24-11-19(12-25(16-24)37-2)27(32)17-3-5-18(6-4-17)28(33)30-21-13-22(31(34)35)15-26(14-21)38-23-9-7-20(29)8-10-23/h3-16H,1-2H3,(H,30,33) INCHIAUX=KKHNPTQFPOSWDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110763 SCANS=8329 95.27388 5428.0 104.296371 6228.0 106.936836 5162.0 110.053932 5194.0 111.02533 7552.0 118.668747 8437.0 136.690323 5406.0 141.238068 6248.0 145.764313 5110.0 163.754852 7197.0 179.009995 20514.0 211.04071 23548.0 242.027557 8607.0 244.042358 27129.0 245.037323 68484.0 273.031097 19741.0 276.532867 5988.0 278.866241 5299.0 302.18457 6695.0 457.087189 10833.0 468.072113 10250.0 468.136597 6484.0 469.087158 10130.0 471.102356 88664.0 472.107849 41253.0 483.097992 8561.0 485.078979 1615503.0 487.128021 20904.0 499.095062 256632.0 500.101135 56261.0 515.126282 9845093.0 718.196045 5529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110764 PEPMASS=347.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-naphthyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitril e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc2ccccc12 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(14-7-3-5-11-4-1-2-6-13(11)14)19-18(26-20(15)22)16(24)8-12(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=DCECXXVEKNNRNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110764 SCANS=8330 55.01828 21432.0 67.018181 64144.0 67.424667 3735.0 68.997543 5972.0 83.012878 8293.0 86.966003 3373.0 95.01268 4201.0 101.023277 42639.0 104.278526 4485.0 111.007896 5644.0 118.648567 5083.0 131.916306 3684.0 135.019058 14262.0 143.033844 8195.0 155.048691 75585.0 155.06189 5255.0 161.033752 4479.0 165.069885 15461.0 167.049469 8275.0 173.034149 6480.0 174.018585 6505.0 179.048706 37432.0 179.085129 20845.0 180.056259 7341.0 181.064835 8274.0 189.069305 38667.0 190.064194 42341.0 191.084671 14003.0 192.080063 6389.0 193.064316 4145.0 201.029922 5179.0 202.064041 23775.0 203.08577 34237.0 204.079803 48102.0 205.064011 38985.0 205.077499 31143.0 206.059769 6243.0 207.043304 18698.0 207.08136 15439.0 214.064468 8312.0 216.08046 45093.0 217.064896 36828.0 217.087509 4576.0 218.060699 31384.0 218.095276 11616.0 219.042526 35169.0 219.093323 40914.0 220.048706 7636.0 220.075409 40374.0 221.060516 4976.0 225.054123 12823.0 227.072845 6318.0 228.080338 78737.0 229.063416 29183.0 230.059784 305323.0 230.096085 64271.0 231.067673 24549.0 231.08168 19332.0 232.075577 100145.0 233.061493 25420.0 233.085602 11352.0 234.090958 7847.0 235.074463 34421.0 239.07048 6156.0 240.080383 36539.0 241.06395 7883.0 242.059036 13983.0 243.067383 31164.0 243.08934 8159.0 244.074966 94606.0 245.069351 73096.0 245.106476 4103.0 246.055054 169514.0 246.09082 58629.0 247.087372 99236.0 248.069595 42834.0 254.058929 35544.0 255.043198 66564.0 255.091507 14592.0 256.041168 11681.0 256.074982 362167.0 257.058655 60487.0 257.084656 14156.0 258.054962 26533.0 258.090851 122492.0 259.059021 50234.0 260.070038 92138.0 260.098846 4768.0 262.048553 5056.0 263.069611 197976.0 264.077393 84744.0 267.067749 7317.0 268.075226 19015.0 269.070099 13702.0 270.05481 30294.0 271.060638 20575.0 271.090637 27395.0 272.069672 168995.0 273.05423 38659.0 273.083801 27924.0 273.104523 8412.0 274.049561 32553.0 274.085663 71860.0 275.069489 14273.0 276.102631 5573.0 277.086426 6934.0 281.079926 21294.0 282.054779 6328.0 282.088226 43784.0 283.059448 13270.0 283.088043 14857.0 284.069977 256669.0 285.053375 16661.0 285.082886 6040.0 286.085999 147485.0 287.081635 28589.0 289.096497 21884.0 292.059204 15288.0 299.055634 56712.0 300.065063 21746.0 301.068878 110930.0 301.105621 8294.0 302.080566 866987.0 303.062347 27864.0 304.098541 24715.0 311.08075 22990.0 312.064545 158589.0 313.078888 31311.0 319.106628 13668.0 329.09375 81591.0 330.075348 572166.0 345.435699 5912.0 347.101929 7278619.0 348.778076 11237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110765 PEPMASS=345.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-naphthyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitril e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc2ccccc12 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(14-7-3-5-11-4-1-2-6-13(11)14)19-18(26-20(15)22)16(24)8-12(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=DCECXXVEKNNRNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110765 SCANS=8331 53.055538 3067.0 62.02433 2445.0 62.24614 2814.0 65.014168 1054076.0 82.396896 2894.0 83.783592 2537.0 88.560188 2334.0 88.648811 2288.0 122.024643 2869.0 130.092316 2580.0 130.555191 2776.0 144.045181 2756.0 167.516907 2604.0 213.646973 2971.0 217.07753 5855.0 237.055801 2959.0 247.085815 3232.0 259.08783 2904.0 277.09726 8868.0 280.984863 8520.0 287.08374 3363.0 291.545593 2373.0 318.076935 29926.0 344.981476 4266.0 345.087952 41531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110766 PEPMASS=691.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-naphthyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitril e CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc2ccccc12 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(14-7-3-5-11-4-1-2-6-13(11)14)19-18(26-20(15)22)16(24)8-12(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=DCECXXVEKNNRNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110766 SCANS=8332 64.471237 2578.0 65.014069 193941.0 73.948677 3679.0 76.947258 2900.0 82.397903 2983.0 118.649628 3245.0 206.708359 2846.0 318.076874 19459.0 345.088654 48660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110767 PEPMASS=358.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-12(22(24)25)6-7-16(15)19/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=LTVSSQLGIHDDKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110767 SCANS=8333 97.330544 3180.0 117.07 4362.0 130.065186 12007.0 132.081009 3814.0 143.073151 73346.0 144.081009 5285.0 145.084061 14596.0 156.081253 54652.0 157.088425 19882.0 158.096603 4209257.0 158.612152 3506.0 172.099518 25940.0 183.979965 11592.0 185.977386 22037.0 227.021622 63949.0 237.779526 2861.0 325.55838 3580.0 341.070251 5051.0 358.095673 1024558.0 384.800537 2762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110768 PEPMASS=356.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-12(22(24)25)6-7-16(15)19/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=LTVSSQLGIHDDKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110768 SCANS=8334 54.476299 2218.0 62.879879 3310.0 63.033901 2243.0 68.550949 2586.0 82.403084 3456.0 84.99041 13279.0 100.647926 2175.0 104.438148 2616.0 152.977737 3941.0 155.360016 2447.0 155.985519 218691.0 173.914444 2533.0 198.991211 10109.0 199.087402 295745.0 199.975266 19871.0 208.902969 5373.0 233.721527 2473.0 237.393936 2353.0 265.518982 2617.0 271.36731 2478.0 292.252808 2262.0 297.254089 2860.0 307.017792 2621.0 320.104584 31322.0 355.983215 13979.0 356.080902 209392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110769 PEPMASS=380.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-12(22(24)25)6-7-16(15)19/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=LTVSSQLGIHDDKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110769 SCANS=8335 50.44891 2497.0 56.228531 2945.0 56.350121 2381.0 67.434288 2828.0 67.438728 2562.0 75.760223 2409.0 78.36924 2450.0 92.365562 3792.0 104.273109 2578.0 111.200882 2695.0 118.640808 2518.0 125.320412 2524.0 130.733871 2661.0 135.821671 2661.0 144.080383 3961.0 157.088654 3790.0 158.095901 4514.0 173.739182 2381.0 210.866669 2828.0 240.198425 2467.0 379.570587 23079.0 380.077026 2407861.0 390.529083 2606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110770 PEPMASS=402.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-12(22(24)25)6-7-16(15)19/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=LTVSSQLGIHDDKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110770 SCANS=8336 61.988201 3318.0 63.12912 2205.0 64.97715 2343.0 94.510391 2357.0 105.698929 2709.0 129.976273 4966.0 155.986115 13904.0 199.088013 30910.0 232.011902 2390.0 320.104645 3727.0 356.080811 108929.0 361.972412 2639.0 401.985413 3633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110771 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3ccccc3O2)cc1 INCHI=InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3 INCHIAUX=QIUYUYOXCGBABP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110771 SCANS=8337 50.07539 2921.0 59.23917 2583.0 65.039017 16591.0 91.054153 4254.0 91.561974 3184.0 93.033333 25888.0 95.049088 95083.0 101.56765 2912.0 105.069679 2841.0 108.867828 2891.0 109.064781 4449.0 111.04364 5013.0 119.048889 15680.0 121.028313 2074038.0 133.064484 92822.0 135.043961 12238.0 135.080246 38386.0 137.059875 22140.0 139.038727 25439.0 147.043823 193342.0 149.854584 3028.0 161.05954 708964.0 166.076782 2934.0 177.069427 4002.0 178.078201 5864.0 194.072617 40526.0 195.080475 13454.0 209.095963 215686.0 212.082504 12617.0 213.091385 12454.0 222.066956 5181.0 223.07515 19067.0 224.082397 4262.0 225.05278 5119.0 227.107056 24881.0 237.090378 239468.0 240.077698 367873.0 254.051102 3377.0 254.088364 3459.0 255.101074 5256721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110772 PEPMASS=340.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)[(4-nitrophenyl)methoxy]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(COC(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H17N3O4/c22-18(25-12-13-5-7-15(8-6-13)21(23)24)19-10-9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,20H,9-10,12H2,(H,19,22) INCHIAUX=YGFKKATUXMVCSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110772 SCANS=8338 54.194031 2656.0 55.16832 2977.0 62.197418 2755.0 67.046059 2664.0 78.046707 82389.0 78.742493 3311.0 79.047707 2721.0 81.909233 3001.0 92.368401 3582.0 106.041367 105150.0 106.065376 4819.0 116.062263 5227.0 117.057663 3477.0 117.069931 12419.0 118.065453 4477.0 130.065155 181873.0 131.073242 109814.0 132.080902 33194.0 136.039368 186706.0 143.062973 8939.0 143.073029 447003.0 144.080872 1693668.0 155.060974 4845.0 156.0681 6354.0 156.081238 19099.0 158.0849 3873.0 159.091949 51702.0 169.076019 133518.0 171.021393 3421.0 177.065948 7007.0 186.077637 4548.0 187.086685 60815.0 203.081543 50173.0 204.08963 161893.0 217.089035 4544.0 218.097244 27458.0 228.020004 3168.0 231.091705 13216.0 232.114166 24419.0 233.106796 14629.0 235.085999 13113.0 243.091446 3653.0 247.08609 4866.0 248.105499 3765.0 249.101013 35836.0 250.110428 23007.0 253.096451 4638.0 260.116577 13637.0 261.098938 5227.0 261.125824 60451.0 262.110077 49996.0 265.077179 4037.0 265.10965 123299.0 267.112671 276114.0 278.130402 25817.0 279.11261 2802763.0 296.13913 63683.0 322.118042 87849.0 340.12851 183355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110773 PEPMASS=338.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)[(4-nitrophenyl)methoxy]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(COC(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H17N3O4/c22-18(25-12-13-5-7-15(8-6-13)21(23)24)19-10-9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,20H,9-10,12H2,(H,19,22) INCHIAUX=YGFKKATUXMVCSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110773 SCANS=8339 50.438309 2143.0 76.053452 2253.0 82.396729 3189.0 92.375122 2419.0 103.5858 2274.0 122.024788 16193.0 123.032501 11283.0 124.040138 12751.0 152.035263 34743.0 185.072113 838877.0 210.013153 2626.0 317.981506 7410.0 337.977295 18092.0 338.114532 87967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110774 PEPMASS=384.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)[(4-nitrophenyl)methoxy]carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(COC(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H17N3O4/c22-18(25-12-13-5-7-15(8-6-13)21(23)24)19-10-9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,20H,9-10,12H2,(H,19,22) INCHIAUX=YGFKKATUXMVCSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110774 SCANS=8340 66.743713 2535.0 75.060158 3223.0 80.409302 2289.0 82.401466 2386.0 84.589371 2617.0 100.518044 2462.0 105.507919 2549.0 131.624817 2369.0 152.035461 2403.0 175.382019 2388.0 185.072174 156859.0 188.034943 2823.0 191.677628 2372.0 208.32637 11030.0 220.631744 2872.0 338.114624 170868.0 383.995178 3848.0 407.875732 2399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110775 PEPMASS=339.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)[(4-nitrophenyl)methoxy]carboxamide CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(COC(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H17N3O4/c22-18(25-12-13-5-7-15(8-6-13)21(23)24)19-10-9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,20H,9-10,12H2,(H,19,22) INCHIAUX=YGFKKATUXMVCSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110775 SCANS=8341 51.52039 2110.0 59.14901 2329.0 82.880188 2272.0 85.729782 2417.0 88.047142 2674.0 91.231728 2376.0 92.365936 2816.0 110.212624 2348.0 114.38826 2402.0 119.555298 2520.0 130.065201 842591.0 143.072998 664078.0 159.091888 47570.0 203.08107 29868.0 315.886597 4151.0 339.120544 139907.0 339.247345 3326.0 348.316132 2788.0 436.061584 2737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110776 PEPMASS=251.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sclareolide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12 INCHI=InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1 INCHIAUX=IMKJGXCIJJXALX-SHUKQUCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110776 SCANS=8342 51.497391 2462.0 55.054821 12765.0 57.07021 21679.0 67.054573 15747.0 69.070213 47465.0 71.085876 3858.0 79.05455 5277.0 81.070122 91591.0 82.399231 3101.0 83.085739 40410.0 85.06485 4676.0 85.101257 16038.0 92.377167 3818.0 93.069748 32379.0 95.085579 225978.0 97.064796 5500.0 97.101143 39021.0 98.984093 17247.0 105.07045 3459.0 107.085419 78112.0 109.064522 5598.0 109.10112 243376.0 111.080597 10038.0 111.116737 15608.0 113.964127 3583.0 119.08535 35750.0 121.0644 4498.0 121.101082 109098.0 121.110489 5264.0 123.080498 15178.0 123.116692 103475.0 125.132683 12449.0 127.075256 14304.0 133.101288 17198.0 133.969681 4206.0 135.080154 3843.0 135.11673 95752.0 137.095871 19947.0 137.132401 119588.0 139.075363 41650.0 141.091064 17709.0 145.101044 5791.0 147.11673 3716.0 149.0961 17385.0 149.132431 35843.0 151.112091 12056.0 151.147385 3743.0 153.090927 54546.0 155.106583 36794.0 159.116699 36127.0 161.132874 5008.0 163.112137 17116.0 163.147675 3262.0 167.10675 42394.0 169.122269 23179.0 173.132599 25775.0 175.148026 24608.0 177.127533 27286.0 181.121979 64497.0 187.148422 3184.0 189.163666 102431.0 189.182617 4238.0 191.179184 1681305.0 195.137634 58591.0 205.196091 5513.0 209.946396 3345.0 210.022278 4098.0 210.11911 5216.0 215.179306 178882.0 228.03096 5578.0 233.189621 543627.0 251.200165 1000729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110777 PEPMASS=233.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sclareolide CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12 INCHI=InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1 INCHIAUX=IMKJGXCIJJXALX-SHUKQUCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110777 SCANS=8343 55.054661 4972.0 56.965279 10020.0 57.07032 77289.0 60.30954 2769.0 67.054527 12894.0 69.033722 6420.0 69.070236 45573.0 69.693138 3213.0 70.764687 2369.0 73.949173 2791.0 79.054413 3867.0 81.070007 45621.0 82.831947 2428.0 83.049538 6062.0 83.085693 22001.0 85.064949 4894.0 91.054466 3102.0 93.069969 32161.0 95.085587 206716.0 95.582832 2540.0 97.064728 18199.0 97.101257 10882.0 105.069817 37472.0 107.048752 4620.0 107.076958 2954.0 107.085426 91594.0 109.064697 13841.0 109.101173 186715.0 111.080353 46433.0 117.069794 4612.0 119.085457 255618.0 121.064789 62295.0 121.101112 114372.0 123.080437 26627.0 123.116531 55457.0 125.096657 22981.0 131.085175 21957.0 133.101059 89417.0 134.72995 2730.0 135.0802 11755.0 135.116653 75524.0 136.063095 2831.0 137.095978 31470.0 137.132355 14854.0 139.112717 3079.0 145.101089 99527.0 147.116684 47868.0 149.096359 9226.0 149.132355 79172.0 151.111298 11836.0 159.116745 246322.0 160.124268 3379.0 161.132355 42368.0 163.111435 49386.0 163.147705 26269.0 164.119995 3292.0 165.127441 15444.0 173.13237 155012.0 175.147934 134769.0 177.127213 115060.0 187.027725 4093.0 187.147964 38107.0 189.163574 407390.0 191.143082 137855.0 191.179031 164589.0 191.198853 5083.0 200.156998 4514.0 205.158997 3474.0 205.19455 23825.0 215.17926 822401.0 217.159027 3560.0 233.189728 1744937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110778 PEPMASS=382.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(6-chloro-2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl INCHI=InChI=1S/C17H13ClFNO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=GBQRKJRHCOAHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110778 SCANS=8344 67.014374 5315.0 67.018227 145025.0 67.688477 3899.0 82.882423 3825.0 85.028023 4939.0 92.05291 3744.0 95.013 6233.0 133.751541 3800.0 156.985001 27534.0 191.999969 27635.0 193.021133 8675.0 207.996246 6385.0 216.561401 3787.0 219.045151 26027.0 220.023972 4540.0 229.050003 8238.0 234.010788 7108.0 237.009811 7419.0 238.006577 20777.0 241.053833 7744.0 247.039688 5511742.0 248.047913 581582.0 249.055389 280731.0 250.005493 7229.0 252.023529 4789.0 252.04892 37562.0 253.05394 5955.0 256.003723 17441.0 263.009796 9691.0 266.012146 7400.0 268.014282 6591.0 268.04248 5757.0 269.047119 23125.0 270.055176 16600.0 274.013123 17392.0 276.020752 68930.0 279.021484 95445.0 282.032806 5907.0 283.016235 558773.0 284.024231 284493.0 284.070343 38679.0 286.049957 8184.0 292.017975 9915.0 294.033203 6564.0 297.041077 4518.0 304.016052 141157.0 307.014709 4531.0 309.032745 8390.0 314.004272 6086.0 314.044586 142841.0 314.083435 6234.0 315.052948 25800.0 322.027405 62180.0 323.034149 18266.0 328.06369 7206.0 332.010986 127712.0 337.026764 419045.0 348.337799 4624.0 350.021912 7023050.0 351.719513 4840.0 359.044922 15493.0 364.039368 39150.0 365.023621 39098.0 368.033905 8042.0 380.125824 6730.0 382.048035 10197201.0 383.984314 8445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110779 PEPMASS=404.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(6-chloro-2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl INCHI=InChI=1S/C17H13ClFNO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=GBQRKJRHCOAHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110779 SCANS=8345 54.370201 2627.0 80.64785 2294.0 131.838669 2748.0 136.181656 2912.0 157.931976 2523.0 208.821594 5489.0 303.193848 3308.0 304.998169 14868.0 372.004028 277166.0 390.01059 2887.0 401.929535 3042.0 404.030151 1014130.0 422.040741 33919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110780 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quercitrin (Quercetin-3-O-rhamnoside) CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7?,15-,17-,18?,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-WIEFCVSUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110780 SCANS=8346 68.965797 2507.0 72.375381 2286.0 72.624489 2336.0 76.888199 2388.0 77.705437 2397.0 79.234749 2472.0 92.363663 3906.0 118.634804 2718.0 146.961365 9996.0 151.003799 13400.0 174.956223 190620.0 178.998749 5663.0 212.077759 2735.0 227.03476 6164.0 242.943741 148686.0 255.030701 25364.0 271.023834 10144.0 284.032684 95451.0 285.041046 34496.0 300.027771 160171.0 301.035828 132696.0 310.931396 65141.0 311.042847 4312.0 378.921509 19283.0 400.835205 3835.0 447.09375 706933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110781 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quercitrin (Quercetin-3-O-rhamnoside) CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7?,15-,17-,18?,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-WIEFCVSUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110781 SCANS=8347 57.034039 22017.0 61.006321 2970.0 65.47995 2274.0 65.857597 2523.0 66.724541 2611.0 71.049606 259532.0 72.825752 3342.0 75.044273 5843.0 83.943428 2442.0 84.23735 2464.0 85.028717 311717.0 87.044144 5514.0 92.345901 2668.0 92.352654 3686.0 93.885941 3367.0 106.35334 2377.0 112.510521 2490.0 124.057648 2615.0 129.054733 155996.0 147.065216 45945.0 229.045959 3875.0 257.043884 4079.0 266.910858 3064.0 272.270294 2830.0 281.218719 3146.0 287.055634 62330.0 303.049957 1679491.0 315.046814 3415.0 344.385468 2944.0 345.060822 13072.0 352.872528 3687.0 368.890564 3219.0 370.882111 23952.0 388.893524 13154.0 395.076477 3037.0 413.086517 12831.0 430.887726 4104.0 431.101379 4972.0 449.106903 28069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110782 PEPMASS=471.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quercitrin (Quercetin-3-O-rhamnoside) CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7?,15-,17-,18?,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-WIEFCVSUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110782 SCANS=8348 51.90324 2858.0 60.806141 3334.0 67.836166 3074.0 71.049683 21588.0 85.028687 31962.0 92.354187 4587.0 104.260307 3139.0 129.054855 3267.0 169.047226 244197.0 185.041595 3762.0 210.055588 4943.0 224.562073 3218.0 308.027985 4423.0 309.036224 3428.0 324.022491 23600.0 325.031799 1448206.0 343.040527 12319.0 366.057861 24230.0 406.227386 3473.0 471.090027 3778790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110783 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quercitrin (Quercetin-3-O-rhamnoside) CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7?,15-,17-,18?,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-WIEFCVSUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110783 SCANS=8349 66.736313 4807.0 73.945587 5220.0 80.300461 3941.0 82.286797 5123.0 82.39447 4765.0 83.206512 4329.0 92.37249 6563.0 104.27816 6273.0 112.985336 5079.0 118.644432 4408.0 151.003372 38727.0 157.955063 4440.0 178.997925 45682.0 192.565491 4849.0 255.029892 18624.0 271.025757 24846.0 273.040039 6479.0 283.024445 7513.0 300.027405 654737.0 301.035217 491480.0 413.980316 4438.0 447.093628 2752002.0 448.098541 9486.0 689.279175 4571.0 895.189453 17174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110784 PEPMASS=372.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1OC INCHI=InChI=1S/C18H17N3O4S/c1-24-14-8-7-11(9-15(14)25-2)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=HKSLSAQTOBXZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110784 SCANS=8350 66.733994 2765.0 92.368263 5707.0 98.705276 3648.0 100.416153 3119.0 100.694183 2840.0 121.6782 3321.0 122.059479 11902.0 123.06752 18236.0 132.044388 945434.0 135.103378 3422.0 136.075745 4358.0 136.190796 3788.0 145.039276 3945.0 148.039536 14483.0 150.054871 168209.0 151.075119 3120.0 152.071259 3675.0 153.078278 4603.0 154.086166 704472.0 162.001755 5280.0 162.054901 18639.0 163.062759 209630.0 166.085403 25986.0 176.070389 3311.0 191.027298 750960.0 193.042465 5370.0 194.080902 26503.0 196.890778 3523.0 219.022171 7294223.0 245.241196 3772.0 264.080017 4532.0 372.100769 680745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110785 PEPMASS=370.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1OC INCHI=InChI=1S/C18H17N3O4S/c1-24-14-8-7-11(9-15(14)25-2)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=HKSLSAQTOBXZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110785 SCANS=8351 57.975159 9758.0 107.252922 2482.0 118.646881 3003.0 136.130966 2445.0 137.048553 3344.0 145.040588 15711.0 161.035782 11084.0 177.012802 120929.0 177.06694 4207.0 189.013306 15389.0 191.028503 84314.0 217.007645 63101.0 240.875336 3003.0 266.057037 160688.0 271.550171 2866.0 271.583679 2559.0 273.468292 2905.0 281.05368 5734.0 281.080414 323690.0 296.104034 1168438.0 370.086639 512217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110786 PEPMASS=394.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1OC INCHI=InChI=1S/C18H17N3O4S/c1-24-14-8-7-11(9-15(14)25-2)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=HKSLSAQTOBXZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110786 SCANS=8352 56.086288 2545.0 59.640518 2666.0 69.77124 2589.0 130.817535 2925.0 173.552155 2722.0 213.009109 12807.0 215.024887 25342.0 235.839294 3049.0 241.003937 185316.0 320.100067 17052.0 379.060272 4429.0 394.082794 4265323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110787 PEPMASS=375.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-4-yl)-N-(4-phenylphenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C22H15ClN2O2/c23-16-8-11-20-18(12-16)19(13-21(24)27-20)22(26)25-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-13,24H,(H,25,26) INCHIAUX=YCJXZQXZTNQVND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110787 SCANS=8353 56.511051 2411.0 73.28405 2757.0 76.992081 3152.0 90.976593 3039.0 105.478691 2768.0 117.069511 3386.0 127.042137 3808.0 154.258667 2866.0 162.010178 26673.0 170.0952 2800.0 180.021042 11528.0 196.074081 3215.0 206.000305 599341.0 209.848007 4169.0 210.128098 2925.0 224.010773 392178.0 247.026764 10705.0 248.151154 3314.0 307.403381 3398.0 357.078491 643298.0 358.060791 6855.0 375.089081 2318004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110788 PEPMASS=373.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-4-yl)-N-(4-phenylphenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C22H15ClN2O2/c23-16-8-11-20-18(12-16)19(13-21(24)27-20)22(26)25-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-13,24H,(H,25,26) INCHIAUX=YCJXZQXZTNQVND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110788 SCANS=8354 51.686111 2310.0 58.46994 2366.0 64.811287 2204.0 65.998207 5314.0 68.019958 2117.0 92.398079 3098.0 118.681938 3859.0 168.082153 167379.0 174.957245 3765.0 175.991226 106733.0 177.988754 4032.0 178.006836 195581.0 203.98613 427834.0 204.994049 14230.0 210.860001 4211.0 242.986435 2971.0 247.975159 26392.0 270.664764 2858.0 304.91507 4901.0 308.981995 3331.0 329.084412 9894.0 332.976166 4515.0 340.616302 2707.0 352.9841 4092.0 354.056152 3181.0 372.986786 16515.0 373.075623 224379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110789 PEPMASS=397.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-4-yl)-N-(4-phenylphenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C22H15ClN2O2/c23-16-8-11-20-18(12-16)19(13-21(24)27-20)22(26)25-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-13,24H,(H,25,26) INCHIAUX=YCJXZQXZTNQVND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110789 SCANS=8355 58.122829 2679.0 59.895039 2132.0 60.551579 2584.0 67.901367 2396.0 68.167343 2291.0 89.280884 2565.0 109.492393 2149.0 128.485153 2513.0 137.06015 2288.0 217.646896 2317.0 225.885971 2631.0 397.071198 434653.0 400.460815 2591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110790 PEPMASS=436.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-7-5-4-6-16(17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)15-10-8-14(2)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=UVTHWNXXULCBGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110790 SCANS=8356 66.38755 2955.0 68.242027 3372.0 77.025673 3240.0 164.71701 3270.0 212.080582 16764.0 213.089539 5568.0 223.094727 3658.0 230.037735 14919.0 232.539566 3991.0 244.053436 152506.0 244.081909 5134.0 257.048523 80813.0 262.064362 15298.0 271.064148 1021542.0 278.078491 3396.0 299.059082 4846563.0 302.058044 19353.0 303.05954 16397.0 435.608246 14396.0 436.148895 309107.0 436.608032 22248.0 526.640381 4055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110791 PEPMASS=434.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-7-5-4-6-16(17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)15-10-8-14(2)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=UVTHWNXXULCBGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110791 SCANS=8357 50.060429 2684.0 52.741169 3281.0 57.97506 18200.0 65.014053 37984.0 65.998154 40451.0 68.013657 13144.0 92.019531 4123.0 92.025291 76911.0 93.009041 6863.0 103.92849 2927.0 108.045036 5918.0 111.631447 2897.0 113.120354 3039.0 155.061432 552466.0 163.871857 3620.0 172.828705 3073.0 174.956894 4165.0 175.063141 3894.0 179.004395 30779.0 180.012421 12348.0 182.07222 5540.0 197.059113 16537.0 198.06752 19185.0 204.194046 3875.0 208.043594 92049.0 210.197037 6226.0 225.078201 1777021.0 236.072464 5798.0 238.08519 3969.0 241.072708 23276.0 255.034637 35084.0 256.042389 649541.0 257.050171 183246.0 257.081573 3484.0 264.067017 5569.0 269.050232 42998.0 271.066071 114124.0 285.081451 230195.0 297.045197 89560.0 297.897736 4513.0 320.281708 3263.0 331.107788 68698.0 332.116974 14593.0 360.146545 414262.0 365.886017 4598.0 375.878967 3953.0 396.113342 7710.0 398.109406 5269.0 434.129333 2017235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110792 PEPMASS=458.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-7-5-4-6-16(17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)15-10-8-14(2)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=UVTHWNXXULCBGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110792 SCANS=8358 56.969341 3181.0 57.039539 3382.0 61.180389 3605.0 71.182938 2823.0 74.248352 3489.0 104.275162 3326.0 109.781487 3183.0 171.027557 91762.0 173.045135 3057.0 186.052399 4219.0 202.999603 4514.0 232.040054 17103.0 234.49147 3351.0 249.074188 44620.0 261.073914 31779.0 262.073669 3388.0 279.030365 115046.0 279.061798 5651.0 280.038147 123491.0 289.069183 5474.0 292.041748 10270.0 293.046021 57514.0 294.053802 336289.0 321.040619 123216.0 385.093781 4778.0 412.084167 17705.0 429.084961 17805.0 430.094177 31500.0 458.124817 6733320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110793 PEPMASS=869.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-7-5-4-6-16(17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)15-10-8-14(2)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=UVTHWNXXULCBGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110793 SCANS=8359 66.74128 4125.0 92.025299 4328.0 98.635033 3624.0 128.544189 3274.0 155.061707 25174.0 210.070709 3525.0 215.132339 3719.0 221.550415 3842.0 225.078369 83788.0 256.042328 19656.0 257.050659 4760.0 285.085388 3820.0 360.145905 13639.0 434.12912 196264.0 522.002075 3620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110794 PEPMASS=363.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl]-2-thienylcarboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1cccs1 INCHI=InChI=1S/C16H15BrN2OS/c1-10-12(13-9-11(17)4-5-14(13)19-10)6-7-18-16(20)15-3-2-8-21-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20) INCHIAUX=ILZZQGCRDLYRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110794 SCANS=8360 53.629589 2795.0 71.936707 3309.0 79.282967 2924.0 92.37252 2998.0 96.049179 3302.0 110.989983 604446.0 111.085899 3324.0 112.985657 11995.0 115.873306 3152.0 128.016434 15100.0 130.065125 5755.0 136.200317 3617.0 144.080994 5225.0 152.016541 24447.0 154.03212 68691.0 155.073196 3466.0 156.080429 28381.0 157.088669 1009717.0 187.82489 3264.0 220.983459 3912.0 236.006912 4951930.0 236.948196 3028.0 237.969208 6678.0 275.198181 40317.0 279.013214 29357.0 284.097595 21017.0 301.214783 5898.0 317.208984 4524.0 345.204102 15949.0 345.991516 26181.0 363.016205 1079769.0 363.213959 304998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110795 PEPMASS=361.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl]-2-thienylcarboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1cccs1 INCHI=InChI=1S/C16H15BrN2OS/c1-10-12(13-9-11(17)4-5-14(13)19-10)6-7-18-16(20)15-3-2-8-21-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20) INCHIAUX=ILZZQGCRDLYRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110795 SCANS=8361 57.64159 2488.0 70.942688 3154.0 74.276733 2870.0 78.91864 27071.0 82.413307 2617.0 82.995918 119857.0 92.393333 4026.0 100.37722 2661.0 104.302391 3949.0 111.261459 2860.0 126.002007 400979.0 207.975937 3452.0 233.99292 4358.0 254.986801 5153.0 276.998657 84228.0 292.983063 24940.0 294.981079 3946.0 312.989685 11246.0 320.976959 13645.0 340.983948 21916.0 342.968475 5333.0 361.002228 3219379.0 362.808044 3258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110796 PEPMASS=384.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl]-2-thienylcarboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1cccs1 INCHI=InChI=1S/C16H15BrN2OS/c1-10-12(13-9-11(17)4-5-14(13)19-10)6-7-18-16(20)15-3-2-8-21-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20) INCHIAUX=ILZZQGCRDLYRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110796 SCANS=8362 66.742538 2605.0 68.318787 3039.0 92.376961 2983.0 92.382927 2844.0 104.284271 3210.0 119.959358 2907.0 137.198807 2964.0 162.581543 3083.0 174.130981 2989.0 238.004303 5113.0 353.005829 2612.0 384.486542 23933.0 384.997925 4182196.0 403.007355 5207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110797 PEPMASS=407.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl]-2-thienylcarboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1cccs1 INCHI=InChI=1S/C16H15BrN2OS/c1-10-12(13-9-11(17)4-5-14(13)19-10)6-7-18-16(20)15-3-2-8-21-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20) INCHIAUX=ILZZQGCRDLYRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110797 SCANS=8363 52.98645 2511.0 57.048939 2298.0 61.354832 2224.0 61.98801 15972.0 66.750343 2416.0 78.014977 2468.0 86.986053 2370.0 92.389381 3343.0 92.995613 2888.0 104.296791 2956.0 106.904221 2112.0 126.002296 18491.0 142.992508 2840.0 154.99321 3296.0 172.346725 2465.0 180.989868 4022.0 190.718079 2740.0 192.988281 2987.0 208.985092 14158.0 211.155136 3179.0 230.986816 3470.0 240.991226 2833.0 254.987259 21887.0 258.980865 2489.0 308.708893 2360.0 320.977386 10757.0 325.282288 2525.0 340.985016 4246.0 342.979828 86014.0 361.001923 237989.0 366.980499 17121.0 386.971802 21931.0 406.976929 72780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110798 PEPMASS=369.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=curcumin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110798 SCANS=8364 72.119881 2311.0 125.021019 3131.0 136.051407 5276.0 137.058594 9914.0 145.028397 73741.0 149.059387 3696.0 151.038666 15421.0 151.074921 23456.0 161.059692 38888.0 175.075089 41013.0 175.76387 2585.0 177.054459 288226.0 193.049194 2460.0 203.070419 8691.0 219.064713 19501.0 221.058075 2839.0 225.089767 4819.0 245.080765 61101.0 253.084015 26389.0 285.111633 126963.0 299.126221 10598.0 309.198486 2510.0 369.132751 173982.0 369.219543 29266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110799 PEPMASS=367.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=curcumin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110799 SCANS=8365 69.723717 3582.0 81.586617 3444.0 82.415573 4054.0 89.790154 3741.0 92.396103 6149.0 95.013947 8258.0 101.324837 3822.0 117.035133 4352.0 118.675507 4774.0 123.009033 6410.0 132.022003 8367.0 134.03746 2600875.0 135.045258 29974.0 147.046768 4779.0 149.060867 5639482.0 150.06459 23302.0 157.443207 3776.0 158.03743 806787.0 159.041321 19848.0 160.016617 190697.0 161.024536 39445.0 171.045792 7216.0 172.04892 8204.0 173.060944 2572601.0 174.032806 21730.0 174.064133 54395.0 175.040161 596875.0 176.047729 19164.0 186.06839 17235.0 187.072372 17429.0 191.07106 39061.0 193.050201 43613.0 201.019547 69643.0 202.027435 281958.0 212.153107 4457.0 217.050873 5029913.0 218.054367 61659.0 230.058685 35976.0 231.061676 54268.0 235.061844 4617.0 263.051575 4479.0 271.09552 16673.0 293.383392 4272.0 300.148621 5131.0 352.092896 42495.0 367.118988 2066189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110800 PEPMASS=391.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=curcumin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110800 SCANS=8366 51.65699 2995.0 55.26577 2876.0 57.645321 3020.0 59.326271 2709.0 69.572403 2954.0 75.216118 2987.0 92.391747 2805.0 104.299454 3398.0 136.229874 4604.0 149.023636 22513.0 153.698288 3067.0 167.03302 4179.0 322.871735 3565.0 376.090363 14001.0 389.085693 3673.0 391.114685 6804492.0 409.125122 6128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110801 PEPMASS=432.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin -6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O2S/c1-15-8-10-17(11-9-15)28-21-20(22(30)25-14-24-21)26-23(28)31-13-19(29)27-12-4-6-16-5-2-3-7-18(16)27/h2-3,5,7-11,14H,4,6,12-13H2,1H3,(H,24,25,30) INCHIAUX=DFLVMUQOXCEBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110801 SCANS=8367 71.709251 3818.0 85.515083 3666.0 104.269577 4000.0 118.064697 7828.0 118.634064 4395.0 133.317535 3953.0 174.091034 5048.0 208.325363 20267.0 212.081299 31895.0 213.0896 19627.0 230.037735 22249.0 243.112411 4604.0 244.053238 327945.0 249.073593 20123.0 257.04837 179791.0 262.06427 35902.0 271.064148 2450771.0 279.030518 18822.0 280.039581 54081.0 297.728943 8939.0 299.059021 13840355.0 300.39801 9342.0 321.041351 18853.0 363.456635 5188.0 376.353241 4593.0 431.57486 5129.0 432.087952 3214963.0 432.148224 1015638.0 432.578369 8130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110802 PEPMASS=454.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin -6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O2S/c1-15-8-10-17(11-9-15)28-21-20(22(30)25-14-24-21)26-23(28)31-13-19(29)27-12-4-6-16-5-2-3-7-18(16)27/h2-3,5,7-11,14H,4,6,12-13H2,1H3,(H,24,25,30) INCHIAUX=DFLVMUQOXCEBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110802 SCANS=8368 55.687099 3445.0 55.98732 3712.0 82.380836 4701.0 85.659729 3760.0 92.324669 3672.0 104.263489 5508.0 109.173843 3996.0 116.244629 3545.0 118.06498 22144.0 132.080612 20289.0 146.059769 21607.0 154.061981 5798.0 174.091171 24840.0 196.0728 26890.0 243.111618 14501.0 249.074387 70176.0 253.560989 16361.0 264.073242 4315.0 279.030243 319783.0 280.038147 424116.0 281.045715 57857.0 289.066986 24424.0 293.046204 59968.0 298.047546 4648.0 321.040588 475025.0 376.712616 3464.0 434.109924 151166.0 443.116333 15303.0 451.642303 8798.0 453.124268 4825.0 454.12973 11323891.0 456.635651 8638.0 472.699097 3480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110803 PEPMASS=430.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin -6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O2S/c1-15-8-10-17(11-9-15)28-21-20(22(30)25-14-24-21)26-23(28)31-13-19(29)27-12-4-6-16-5-2-3-7-18(16)27/h2-3,5,7-11,14H,4,6,12-13H2,1H3,(H,24,25,30) INCHIAUX=DFLVMUQOXCEBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110803 SCANS=8369 65.013969 3082.0 65.356247 3061.0 65.998177 4908.0 66.742668 2738.0 73.952988 2686.0 85.650482 2883.0 85.732536 3421.0 92.025101 14747.0 92.378891 4230.0 92.861473 3501.0 99.448959 2812.0 104.287804 3108.0 155.0616 102032.0 159.713394 2663.0 197.060272 5788.0 215.474152 3692.0 225.078171 628249.0 236.070251 30411.0 237.077927 12175.0 255.03569 18805.0 256.042419 729954.0 257.049805 4849.0 264.065704 29667.0 265.071014 13563.0 269.050201 175449.0 270.058105 10958.0 279.031982 121459.0 293.048737 11548.0 297.044983 960789.0 319.026855 39520.0 356.091644 15840.0 387.128235 11898.0 430.073944 431761.0 430.134308 1142881.0 622.20929 3223.0 853.982544 3666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110804 PEPMASS=450.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C24H27N3O3/c1-5-10-25-24(30)19-13-22(29)27(20-9-7-6-8-18(19)20)14-21(28)26-23-16(3)11-15(2)12-17(23)4/h6-9,11-13H,5,10,14H2,1-4H3,(H,25,30)(H,26,28) INCHIAUX=YIXRHBYCKPTWOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110804 SCANS=8370 50.70779 2219.0 52.451889 2647.0 68.50946 2298.0 70.163132 2592.0 70.282494 3071.0 73.960632 2300.0 83.136917 2508.0 92.388168 2937.0 113.635582 2835.0 118.665817 3849.0 128.050186 5642.0 130.066345 10428.0 132.044861 3918.0 144.045486 71946.0 158.048111 9777.0 158.06134 20248.0 160.040558 15809.0 176.072113 6156.0 197.108398 3493.0 198.123993 2446.0 198.435501 2487.0 199.123932 63163.0 201.103409 15498.0 213.102844 38240.0 215.118423 5297.0 216.330826 2720.0 227.64978 2713.0 229.001617 2705.0 229.097397 22301.0 243.113876 14676.0 245.094131 15995.0 266.930359 2547.0 275.104767 17831.0 319.145447 29121.0 404.197906 580080.0 450.204071 10545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110805 PEPMASS=406.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C24H27N3O3/c1-5-10-25-24(30)19-13-22(29)27(20-9-7-6-8-18(19)20)14-21(28)26-23-16(3)11-15(2)12-17(23)4/h6-9,11-13H,5,10,14H2,1-4H3,(H,25,30)(H,26,28) INCHIAUX=YIXRHBYCKPTWOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110805 SCANS=8371 53.438431 2889.0 63.210548 2807.0 63.327099 2465.0 66.739906 2899.0 66.850616 2484.0 70.065552 12148.0 82.411148 2648.0 92.370201 3094.0 104.278862 3619.0 106.902206 2806.0 112.041206 2973.0 128.049454 3758.0 130.064911 74754.0 136.204987 3617.0 144.044418 14009.0 146.059998 80880.0 158.059982 114691.0 173.071396 4842.0 186.054169 12764.0 201.065521 17516.0 215.117218 19049.0 231.112274 140112.0 243.11235 760593.0 271.107147 2552958.0 284.13855 32274.0 297.218445 2913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110806 PEPMASS=428.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C24H27N3O3/c1-5-10-25-24(30)19-13-22(29)27(20-9-7-6-8-18(19)20)14-21(28)26-23-16(3)11-15(2)12-17(23)4/h6-9,11-13H,5,10,14H2,1-4H3,(H,25,30)(H,26,28) INCHIAUX=YIXRHBYCKPTWOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110806 SCANS=8372 69.228111 2961.0 78.028511 3996.0 82.681931 3219.0 118.052673 3713.0 132.358978 3851.0 180.64859 3382.0 185.39505 3758.0 243.111115 12388.0 271.106598 6154.0 272.847321 4595.0 290.336273 3420.0 293.091309 7200.0 340.810303 3501.0 342.135956 5008.0 410.183655 14817.0 428.193512 10467647.0 435.151764 3691.0 446.207001 14503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110807 PEPMASS=404.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C24H27N3O3/c1-5-10-25-24(30)19-13-22(29)27(20-9-7-6-8-18(19)20)14-21(28)26-23-16(3)11-15(2)12-17(23)4/h6-9,11-13H,5,10,14H2,1-4H3,(H,25,30)(H,26,28) INCHIAUX=YIXRHBYCKPTWOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110807 SCANS=8373 59.01334 11035.0 73.965134 4057.0 77.162949 2868.0 85.115387 2722.0 92.050362 6252.0 103.333549 2900.0 104.303558 3111.0 107.050362 3146.0 115.055138 2950.0 116.050537 25447.0 118.672737 3696.0 128.050705 99427.0 130.05513 4923.0 130.066284 143093.0 131.036804 3109.0 132.045181 24273.0 134.097412 6109.0 142.066452 13584.0 143.039856 3367.0 143.061783 4004.0 144.045563 470613.0 144.081146 6962.0 156.069443 28480.0 157.053482 3578.0 157.077301 16041.0 158.027451 3403.0 158.048325 95030.0 158.061417 157855.0 159.068909 14628.0 160.040482 208670.0 160.077301 4214.0 172.040436 18358.0 174.056274 11262.0 176.071899 85006.0 183.092728 6739.0 184.040756 16187.0 186.056641 4182.0 191.059067 6319.0 197.108078 39891.0 199.124176 404535.0 201.103439 180914.0 202.050461 6374.0 213.103409 242187.0 215.118912 61199.0 225.104111 7309.0 227.084549 3642.0 228.091507 5097.0 229.098251 210037.0 231.114304 14160.0 243.113846 151683.0 245.064514 7230.0 245.093262 217325.0 269.09317 24688.0 275.103943 227013.0 287.103241 12482.0 318.139038 3613.0 319.14502 341850.0 333.123444 5191.0 350.124939 4837.0 351.136902 42264.0 359.425446 2910.0 404.198181 1637795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110808 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-3-7-15(8-4-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ROFMJKYNXUUSHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110808 SCANS=8374 57.7784 2976.0 60.53307 3518.0 82.389671 3490.0 82.394638 3168.0 92.370689 3731.0 100.593491 3023.0 102.156036 2880.0 115.346024 2772.0 196.417297 2882.0 212.0811 38460.0 213.089478 19790.0 230.038345 39919.0 244.053528 360849.0 257.048309 96378.0 262.064423 24709.0 271.064301 1173175.0 297.727448 3359.0 299.059235 4251902.0 343.501984 3265.0 382.781921 3093.0 388.123169 5763.0 406.132477 431694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110809 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-3-7-15(8-4-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ROFMJKYNXUUSHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110809 SCANS=8375 50.78854 2717.0 57.975281 35411.0 61.364262 3589.0 65.014252 51617.0 65.998207 43499.0 68.013847 5876.0 69.009369 4270.0 70.211151 3573.0 81.149406 3892.0 82.397423 3525.0 89.665443 2959.0 92.019493 4526.0 92.025459 90565.0 93.009193 7237.0 101.842056 3203.0 104.279846 3460.0 107.27256 3245.0 118.436897 3169.0 131.061127 3982.0 134.435165 3253.0 144.045563 81842.0 147.0298 3796.0 150.038513 7150.0 155.061615 660123.0 157.968964 4213.0 172.227417 3454.0 178.033401 236220.0 182.07225 12219.0 197.059601 21792.0 198.067062 28775.0 209.233582 4067.0 209.252136 5500.0 225.078476 2614534.0 228.060287 13585.0 236.070526 6235.0 237.080185 3706.0 238.085358 4576.0 241.073135 38276.0 255.0354 43845.0 256.042664 827897.0 257.050385 284732.0 264.066589 3633.0 269.050568 60842.0 271.065979 162003.0 297.045319 144340.0 303.238037 5581.0 330.136292 153189.0 346.117554 3386.0 361.112823 5335.0 370.131256 4579.0 396.004974 3633.0 404.119019 2981522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110810 PEPMASS=450.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-3-7-15(8-4-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ROFMJKYNXUUSHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110810 SCANS=8376 54.498619 2777.0 57.975311 10241.0 59.19416 2181.0 65.014137 3891.0 65.998299 13520.0 73.948952 2721.0 82.395691 2679.0 89.409988 2572.0 92.025436 20344.0 104.279503 3454.0 155.061661 172710.0 161.954987 2912.0 176.035568 13016.0 193.99202 5195.0 197.05957 3890.0 198.067749 4942.0 208.008499 3383.0 209.015686 11916.0 209.378433 7526.0 224.038574 70349.0 225.078339 489665.0 225.485886 2577.0 241.073578 5396.0 255.034088 9689.0 256.042511 181421.0 257.05014 84038.0 269.050446 21979.0 271.066101 38526.0 297.045776 38678.0 302.812439 3032.0 303.242584 3756.0 376.142853 39237.0 450.124512 902998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110811 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-3-7-15(8-4-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ROFMJKYNXUUSHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110811 SCANS=8377 68.220757 2969.0 71.838478 3065.0 90.993057 2905.0 114.892357 2741.0 118.646919 3705.0 130.046677 3318.0 166.076279 3149.0 174.808411 2908.0 196.223511 3394.0 202.028931 5867.0 248.813614 2839.0 249.074036 36162.0 259.237701 2997.0 279.030426 94476.0 280.037933 96511.0 280.069855 3822.0 289.069458 17173.0 293.046021 7385.0 306.169037 3023.0 321.040436 59489.0 335.967499 3541.0 369.037384 3424.0 425.831146 3417.0 427.109436 4896.0 428.114441 5199383.0 430.419006 3798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110812 PEPMASS=328.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2(O)C(O)=Nc3ccccc32)cc1OC INCHI=InChI=1S/C18H17NO5/c1-23-15-8-7-11(9-16(15)24-2)14(20)10-18(22)12-5-3-4-6-13(12)19-17(18)21/h3-9,22H,10H2,1-2H3,(H,19,21) INCHIAUX=SIMPBZKYKMVOJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110812 SCANS=8378 53.039009 2875.0 55.903721 2355.0 61.88641 2392.0 66.350182 2526.0 79.054352 5961.0 98.984039 3277.0 109.064461 3650.0 122.036346 9953.0 126.03125 11973.0 141.441544 2963.0 146.059891 6323.0 148.039276 4071.0 155.069824 11974.0 165.054581 2967346.0 171.921722 2706.0 181.086182 6141.0 185.375534 2679.0 197.740326 2617.0 268.096741 5524.0 292.097931 3765.0 310.066803 5715.0 310.107269 32303.0 328.118256 12587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110813 PEPMASS=350.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2(O)C(O)=Nc3ccccc32)cc1OC INCHI=InChI=1S/C18H17NO5/c1-23-15-8-7-11(9-16(15)24-2)14(20)10-18(22)12-5-3-4-6-13(12)19-17(18)21/h3-9,22H,10H2,1-2H3,(H,19,21) INCHIAUX=SIMPBZKYKMVOJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110813 SCANS=8379 60.955509 2632.0 62.100159 2862.0 64.806671 2869.0 76.977043 3087.0 165.05452 12417.0 170.021194 4394570.0 188.032333 27889.0 203.067734 75643.0 211.047211 36408.0 215.293762 3737.0 350.099426 3338769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110814 PEPMASS=326.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2(O)C(O)=Nc3ccccc32)cc1OC INCHI=InChI=1S/C18H17NO5/c1-23-15-8-7-11(9-16(15)24-2)14(20)10-18(22)12-5-3-4-6-13(12)19-17(18)21/h3-9,22H,10H2,1-2H3,(H,19,21) INCHIAUX=SIMPBZKYKMVOJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110814 SCANS=8380 60.992691 2590.0 70.808998 2259.0 92.381653 2924.0 118.029999 40897.0 129.67688 2021.0 136.214966 2197.0 144.045441 11612.0 146.024902 644172.0 204.080856 4414.0 206.098221 5149.0 222.092972 2690.0 234.092316 5457.0 257.915405 2895.0 264.104401 11925.0 279.856354 3090.0 282.114197 13502.0 308.093231 15845.0 326.118958 78382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110815 PEPMASS=440.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-15-9-8-14(2)18(23)11-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=JVKTZAMIEMORSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110815 SCANS=8381 53.392078 4110.0 54.015541 3655.0 59.013378 16812.0 82.398079 4629.0 86.060493 3622.0 92.050468 7944.0 101.649406 3696.0 116.05027 19252.0 124.046867 5081.0 124.056778 95096.0 128.050369 64705.0 130.066116 158650.0 132.045486 31915.0 142.065994 25877.0 144.045288 880893.0 144.080902 13064.0 156.068924 41432.0 157.076981 23000.0 158.048126 111328.0 158.061127 191066.0 160.040222 100821.0 164.051804 43375.0 172.040527 6908.0 174.055923 7730.0 176.071503 120193.0 183.0923 9385.0 184.040192 63366.0 186.056519 6250.0 197.107971 45744.0 199.123871 675216.0 200.106705 3942.0 201.103104 114130.0 202.050644 93050.0 207.996719 8675.0 208.019531 7738.0 213.103104 390365.0 215.118774 105299.0 225.103455 8324.0 229.097839 334358.0 231.113663 19640.0 235.926224 16352.0 243.113586 182108.0 245.093155 91837.0 245.120453 5981.0 266.967224 4457.0 269.092773 195564.0 271.089569 6732.0 275.103851 102503.0 289.098022 124560.0 296.267395 4858.0 296.327332 4330.0 309.104431 220753.0 336.152069 4741.0 394.157379 8704836.0 407.786926 4383.0 440.163544 35791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110816 PEPMASS=394.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-15-9-8-14(2)18(23)11-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=JVKTZAMIEMORSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110816 SCANS=8382 50.769878 3259.0 58.591461 2809.0 59.013329 14667.0 60.545479 2938.0 65.282608 3586.0 80.654556 3072.0 86.060867 5931.0 92.0504 21969.0 100.076653 5956.0 104.051514 3404.0 104.284767 4784.0 115.05526 6744.0 116.050522 43001.0 118.029343 3468.0 124.056923 128179.0 127.074791 3862.0 128.050674 183312.0 130.066345 272319.0 131.037766 5472.0 132.045914 29778.0 142.06662 24487.0 143.061798 7077.0 144.045593 1122488.0 156.045639 5234.0 156.069397 66780.0 157.076797 34450.0 158.048325 182667.0 158.061356 274228.0 160.040451 233356.0 160.055695 6053.0 160.077118 6321.0 164.051804 62224.0 169.077545 6119.0 172.039932 29365.0 174.055847 21375.0 176.071655 171411.0 182.049057 3927.0 183.093002 15497.0 184.040237 84747.0 186.056427 5425.0 197.108353 63923.0 199.124161 710664.0 200.10791 12895.0 201.103317 226459.0 202.05101 127089.0 213.103409 449846.0 214.087204 3870.0 215.119064 94885.0 225.103851 15650.0 227.082352 5928.0 228.033356 3934.0 228.08992 5823.0 229.098175 523486.0 231.113724 22845.0 243.113617 236283.0 245.064423 8094.0 245.093155 251797.0 263.118195 6473.0 269.09317 312161.0 270.381134 3791.0 275.104004 243391.0 277.09903 7256.0 287.105438 6697.0 289.098297 292907.0 293.250916 3578.0 303.079895 5886.0 309.104492 479071.0 392.119507 6244.0 394.157349 4583714.0 396.210419 3960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110817 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-15-9-8-14(2)18(23)11-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=JVKTZAMIEMORSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110817 SCANS=8383 70.064957 4093.0 84.312408 2940.0 109.992844 2858.0 118.619339 3000.0 125.585403 2860.0 128.049393 3185.0 130.065063 53798.0 130.29953 2890.0 144.044662 4966.0 146.059845 50370.0 158.059769 72967.0 186.05452 5152.0 201.065475 10362.0 215.117661 11331.0 231.112488 90089.0 243.112244 399224.0 271.107056 1417333.0 284.138367 14137.0 319.007355 2930.0 331.315979 3218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110818 PEPMASS=418.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-15-9-8-14(2)18(23)11-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=JVKTZAMIEMORSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110818 SCANS=8384 55.26432 3096.0 56.135731 3516.0 100.631493 2799.0 130.354126 2838.0 136.18605 3439.0 148.58783 2987.0 231.113007 4239.0 243.111603 7002.0 271.105835 6296.0 307.105072 4308.0 378.159088 5528.0 378.215881 3045.0 400.141693 16234.0 415.947723 9422.0 418.152618 6633247.0 420.374084 7156.0 436.163971 18624.0 440.136322 6490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110819 PEPMASS=476.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-bromophenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carbo xamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1 INCHI=InChI=1S/C20H17BrN2O3S2/c21-16-7-9-17(10-8-16)22-20(24)18-12-14-4-1-2-5-15(14)13-23(18)28(25,26)19-6-3-11-27-19/h1-11,18H,12-13H2,(H,22,24) INCHIAUX=NKKYHFAKFOOSAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110819 SCANS=8385 69.930939 4338.0 82.996262 4301.0 85.01078 17125.0 92.395332 4838.0 97.010719 51916.0 98.983337 6344.0 98.990013 93145.0 104.063187 5268.0 114.155083 4326.0 130.065262 3185250.0 130.96225 47629.0 131.072983 67145.0 132.080826 259531.0 136.23642 4875.0 146.497696 4020.0 146.956924 2201164.0 148.972427 70943.0 169.96106 8141.0 185.041748 19803.0 212.052811 16342.0 214.068359 143344.0 230.238113 4115.0 276.83313 13328.0 278.030365 11930864.0 279.236816 13196.0 312.004669 6029.0 364.993439 5816.0 392.99054 20528.0 476.993713 2549613.0 671.671631 4998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110820 PEPMASS=474.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-bromophenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carbo xamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1 INCHI=InChI=1S/C20H17BrN2O3S2/c21-16-7-9-17(10-8-16)22-20(24)18-12-14-4-1-2-5-15(14)13-23(18)28(25,26)19-6-3-11-27-19/h1-11,18H,12-13H2,(H,22,24) INCHIAUX=NKKYHFAKFOOSAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110820 SCANS=8386 71.415733 2803.0 82.995956 817317.0 104.30809 3870.0 118.992149 3155.0 119.134697 3046.0 126.986076 6622.0 136.235291 3384.0 146.958267 1945040.0 156.613434 2858.0 161.969376 3630.0 168.989563 3425.0 192.989838 4901.0 268.983978 4194.0 278.06427 3023.0 304.984528 3443.0 340.986176 3438.0 342.980957 5042.0 385.977997 3965.0 390.985901 4369.0 406.981415 2522.0 409.558655 2926.0 430.970276 4399.0 454.97464 40059.0 474.979706 176756.0 579.875244 3038.0 703.341064 3616.0 771.678894 3532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110821 PEPMASS=498.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-bromophenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carbo xamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1 INCHI=InChI=1S/C20H17BrN2O3S2/c21-16-7-9-17(10-8-16)22-20(24)18-12-14-4-1-2-5-15(14)13-23(18)28(25,26)19-6-3-11-27-19/h1-11,18H,12-13H2,(H,22,24) INCHIAUX=NKKYHFAKFOOSAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110821 SCANS=8387 73.965668 5040.0 82.412064 3715.0 92.392143 3655.0 103.031601 3000.0 104.301224 4166.0 130.065277 33413.0 130.893921 3354.0 131.069077 4646.0 145.706604 3625.0 222.940094 4550.0 278.029175 3538.0 498.465424 73974.0 498.975769 9819019.0 501.875977 5355.0 507.473083 24226.0 507.970062 23360.0 516.984619 16429.0 518.979492 6957.0 519.477722 31902.0 519.978149 4499.0 540.002319 138567.0 773.146179 3872.0 898.152283 3926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110822 PEPMASS=510.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-bromophenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carbo xamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1 INCHI=InChI=1S/C20H17BrN2O3S2/c21-16-7-9-17(10-8-16)22-20(24)18-12-14-4-1-2-5-15(14)13-23(18)28(25,26)19-6-3-11-27-19/h1-11,18H,12-13H2,(H,22,24) INCHIAUX=NKKYHFAKFOOSAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110822 SCANS=8388 73.969818 2838.0 82.995918 321057.0 102.956917 6209.0 109.301338 2635.0 112.985779 5389.0 118.684158 2895.0 130.222031 3648.0 146.958145 1047023.0 176.767685 2746.0 178.416946 3027.0 199.133514 3103.0 204.988388 2897.0 220.681564 2924.0 238.932724 3953.0 253.072418 3478.0 254.669785 2793.0 263.951294 3063.0 318.980133 3210.0 374.904755 3399.0 378.307129 3411.0 406.974854 5298.0 426.976288 4735.0 470.977844 3495.0 474.979523 519444.0 490.97995 13060.0 510.959167 123125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110823 PEPMASS=395.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[(3-chloro-2-methylphenyl)amino]thioxomethyl}(3,4,5-trimethoxyphenyl)carbox amide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(S)=Nc2cccc(Cl)c2C)cc(OC)c1OC INCHI=InChI=1S/C18H19ClN2O4S/c1-10-12(19)6-5-7-13(10)20-18(26)21-17(22)11-8-14(23-2)16(25-4)15(9-11)24-3/h5-9H,1-4H3,(H2,20,21,22,26) INCHIAUX=DRAXNORTYURXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110823 SCANS=8389 53.03896 5922.0 62.559189 3129.0 73.96228 4595.0 79.05442 39949.0 81.033607 6057.0 81.069801 22357.0 83.048721 4741.0 96.056931 6275.0 104.296928 4219.0 109.064621 38520.0 111.080063 19442.0 113.023018 21018.0 113.059471 6212.0 122.036011 19570.0 124.051826 38908.0 128.046356 32392.0 138.067184 16351.0 139.037659 3734.0 139.075302 117024.0 141.017792 30536.0 142.041229 14544.0 143.070404 5922.0 151.038406 4419.0 152.046509 122345.0 154.062256 84712.0 156.041306 70231.0 167.070465 5959.0 169.085678 149379.0 180.041092 6938.0 184.037689 4851.0 185.081192 23100.0 194.364578 4566.0 195.064957 8624729.0 195.769592 4161.0 197.069687 14623.0 212.091415 349364.0 254.048569 7193.0 395.081848 1352498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110824 PEPMASS=393.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[(3-chloro-2-methylphenyl)amino]thioxomethyl}(3,4,5-trimethoxyphenyl)carbox amide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(S)=Nc2cccc(Cl)c2C)cc(OC)c1OC INCHI=InChI=1S/C18H19ClN2O4S/c1-10-12(19)6-5-7-13(10)20-18(26)21-17(22)11-8-14(23-2)16(25-4)15(9-11)24-3/h5-9H,1-4H3,(H2,20,21,22,26) INCHIAUX=DRAXNORTYURXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110824 SCANS=8390 57.975109 17438.0 91.351128 2338.0 92.398613 2709.0 104.311996 3176.0 136.242249 3750.0 165.022049 35571.0 185.439072 3097.0 192.989334 50873.0 195.054794 3751.0 210.07724 1542532.0 242.985382 32272.0 244.043411 3129.0 254.985825 3370.0 288.964905 3372.0 323.982391 10596.0 334.087128 18433.0 352.980682 3475.0 363.007294 2620.0 392.977325 290335.0 393.063049 41946.0 446.778107 3092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110825 PEPMASS=417.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[(3-chloro-2-methylphenyl)amino]thioxomethyl}(3,4,5-trimethoxyphenyl)carbox amide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(S)=Nc2cccc(Cl)c2C)cc(OC)c1OC INCHI=InChI=1S/C18H19ClN2O4S/c1-10-12(19)6-5-7-13(10)20-18(26)21-17(22)11-8-14(23-2)16(25-4)15(9-11)24-3/h5-9H,1-4H3,(H2,20,21,22,26) INCHIAUX=DRAXNORTYURXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110825 SCANS=8391 68.727402 2308.0 73.971916 2416.0 82.41098 3035.0 130.074829 2654.0 194.18219 2682.0 195.064606 8858.0 212.400589 2560.0 234.07338 13982.0 251.032013 2974.0 274.772552 2227.0 276.029541 25696.0 376.131866 24457.0 415.727448 2790.0 417.063568 336508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110826 PEPMASS=372.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C(CC(=O)O)N=C(O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=JGVXLMNKLLXCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110826 SCANS=8392 57.829281 9197.0 65.039291 16509.0 66.748131 14657.0 70.029083 82138.0 73.959297 11585.0 77.0392 11262.0 82.914703 12733.0 84.853127 9225.0 92.386009 18707.0 93.033524 68859.0 95.049263 343703.0 111.043991 67932.0 121.06469 199181.0 123.04406 9901839.0 147.044128 65248.0 149.023361 2447895.0 162.104492 24200.0 163.111435 51475.0 165.054825 2578215.0 165.090988 3437440.0 166.049896 9248658.0 189.090912 201738.0 192.940781 10910.0 207.101547 25936900.0 211.110916 14569.0 236.055176 609915.0 312.122406 171682.0 354.134399 77636.0 372.144257 396045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110827 PEPMASS=370.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C(CC(=O)O)N=C(O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=JGVXLMNKLLXCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110827 SCANS=8393 59.013359 333795.0 73.970177 4940.0 84.262444 3347.0 84.71772 3157.0 91.018822 8724.0 92.399689 4277.0 97.164177 4034.0 119.050087 72765.0 121.029617 6309.0 134.024719 20470.0 136.240982 5632.0 151.151382 3589.0 164.035355 5333216.0 167.026627 3936.0 173.630661 3495.0 205.087158 218497.0 208.585571 15739.0 220.68721 4659.0 268.062683 22588.0 326.142548 28908.0 370.129791 11001202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110828 PEPMASS=394.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C(CC(=O)O)N=C(O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=JGVXLMNKLLXCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110828 SCANS=8394 71.830254 2807.0 91.054413 258972.0 92.057854 5684.0 92.38205 3340.0 93.477966 3065.0 185.093781 14306.0 188.031815 1117606.0 206.042191 20264.0 208.932388 12870.0 226.007584 30649.0 229.058578 38994.0 241.021606 4156.0 253.420212 3218.0 256.019623 32457.0 258.034637 4308.0 259.018524 89385.0 283.031036 15296.0 286.029144 42914.0 287.013611 18403.0 316.055237 29460.0 376.076599 154101.0 394.129486 1914901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110829 PEPMASS=741.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C(CC(=O)O)N=C(O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=JGVXLMNKLLXCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110829 SCANS=8395 59.013481 30094.0 70.224388 3042.0 104.308067 4216.0 119.049896 6311.0 159.223938 3279.0 164.0354 517061.0 205.087387 16030.0 370.129822 2003241.0 376.498474 4068.0 661.308472 3706.0 703.303345 4444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110830 PEPMASS=286.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-cyclopropyl-3-indol-3-ylpropanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC1CC1 INCHI=InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=YWFCOKHWFVFELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110830 SCANS=8396 53.0028 3186.0 58.065601 490176.0 87.545547 3593.0 103.200638 3228.0 118.064651 5177.0 130.065048 315888.0 132.080688 145228.0 140.298981 3603.0 142.065308 6453.0 144.080475 42527.0 146.059814 30680.0 156.080292 12545.0 158.083405 34235.0 159.091599 2699028.0 160.075531 83046.0 169.075836 180382.0 170.059814 263115.0 170.076401 8203.0 171.068954 4344.0 183.091461 149538.0 184.07547 117828.0 187.086456 1475458.0 188.070496 132100.0 188.812149 3454.0 201.102081 5357495.0 211.086411 305999.0 227.117401 68758.0 229.096909 4874017.0 244.144226 45670.0 268.142944 15656.0 286.154572 123664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110831 PEPMASS=308.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-cyclopropyl-3-indol-3-ylpropanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC1CC1 INCHI=InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=YWFCOKHWFVFELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110831 SCANS=8397 55.30304 2826.0 66.745193 3370.0 82.403008 4227.0 86.072403 3175.0 99.857689 3050.0 104.286057 3339.0 118.655243 4298.0 122.022102 3221.0 125.659157 3625.0 127.184868 3709.0 185.404175 3714.0 221.446609 3223.0 225.918304 3077.0 251.079575 62834.0 290.126221 13334.0 308.136475 9369532.0 326.149933 3441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110832 PEPMASS=284.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-cyclopropyl-3-indol-3-ylpropanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC1CC1 INCHI=InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=YWFCOKHWFVFELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110832 SCANS=8398 55.064602 2874.0 58.029301 93897.0 70.025139 4729.0 70.029404 122020.0 80.110443 2678.0 82.41346 3611.0 86.024399 53377.0 86.060753 21674.0 89.496384 3271.0 95.060608 5301.0 96.045113 7670.0 98.024513 145175.0 111.056351 34840.0 112.986641 4656.0 113.071793 3971862.0 116.050407 7263.0 128.071915 4120.0 137.071732 10955.0 142.065582 32531.0 150.112473 2882.0 153.066605 90133.0 155.082275 2620093.0 168.620636 3051.0 199.071945 27343.0 201.102936 6795.0 209.65419 6865.0 214.793839 3034.0 225.10318 135165.0 242.10376 5753.0 242.129639 68321.0 284.14035 4300660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110833 PEPMASS=330.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-cyclopropyl-3-indol-3-ylpropanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC1CC1 INCHI=InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=YWFCOKHWFVFELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110833 SCANS=8399 57.59869 2164.0 66.862251 2072.0 69.421173 2386.0 70.029358 9943.0 73.965187 2562.0 85.190239 2501.0 98.024841 9981.0 99.925728 4252.0 113.072067 291710.0 136.225876 2553.0 155.082657 167041.0 205.861664 9991.0 225.103394 9526.0 261.850922 18359.0 284.140503 1003481.0 298.674744 2505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110834 PEPMASS=359.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-(2,2,3,3-tetrafluoropropanoylamino)propanoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C(F)(F)C(F)F INCHI=InChI=1S/C16H16F4N2O3/c1-2-25-13(23)12(22-15(24)16(19,20)14(17)18)7-9-8-21-11-6-4-3-5-10(9)11/h3-6,8,12,14,21H,2,7H2,1H3,(H,22,24) INCHIAUX=SHIHBULMVCOMEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110834 SCANS=8400 79.454826 2557.0 80.995369 32147.0 83.232323 2493.0 88.809547 2869.0 92.995842 3957.0 98.996208 28820.0 99.685623 2525.0 100.000214 3476.0 115.995079 3581.0 116.05069 46211.0 128.035461 249740.0 138.180283 2581.0 144.007233 2812.0 156.349655 2787.0 163.996674 418132.0 183.056671 3301.0 184.002777 401330.0 192.990738 3968.0 208.688995 12617.0 209.052628 10798.0 210.039108 4202.0 227.045731 32526.0 229.036331 15203.0 229.05899 13932.0 230.044708 1694336.0 242.987 4352.0 253.042252 9942.0 254.986435 12879.0 257.093445 16499.0 273.048248 27523.0 274.993591 4140.0 292.983643 23059.0 293.053711 34348.0 358.974121 60725.0 359.10257 649619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110835 PEPMASS=361.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-(2,2,3,3-tetrafluoropropanoylamino)propanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C(F)(F)C(F)F INCHI=InChI=1S/C16H16F4N2O3/c1-2-25-13(23)12(22-15(24)16(19,20)14(17)18)7-9-8-21-11-6-4-3-5-10(9)11/h3-6,8,12,14,21H,2,7H2,1H3,(H,22,24) INCHIAUX=SHIHBULMVCOMEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110835 SCANS=8401 50.46064 4078.0 51.378471 2791.0 51.749851 3020.0 52.5951 3086.0 74.024246 4440.0 82.008987 3272.0 82.388924 2790.0 84.354507 2903.0 92.362282 4058.0 102.055183 46840.0 115.054337 30624.0 116.977478 3469.0 118.065102 18988.0 130.065155 949037.0 131.068863 21672.0 131.291473 3058.0 132.080826 83990.0 142.065186 257419.0 143.072678 27813.0 143.892105 3886.0 144.080719 24680.0 146.060043 13220.0 148.635284 3275.0 158.059891 16541.0 158.083832 494094.0 160.075623 86175.0 169.075897 14033.0 170.059906 419963.0 174.091431 52349.0 185.070923 16324.0 186.078522 29649.0 188.07077 82109.0 198.016891 5131.0 211.089371 6067.0 216.101822 922698.0 219.072617 7577.0 232.073944 5231.0 238.048065 11984.0 239.079086 4614.0 249.063278 27645.0 258.053406 19636.0 260.069092 26938.0 269.069214 265480.0 270.053345 17967.0 275.636963 3513.0 287.079865 3484136.0 293.110107 4335.0 297.065369 27550.0 315.074677 1591260.0 343.105743 256492.0 344.087891 5387.0 361.116455 902601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110836 PEPMASS=395.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-(2,2,3,3-tetrafluoropropanoylamino)propanoate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C(F)(F)C(F)F INCHI=InChI=1S/C16H16F4N2O3/c1-2-25-13(23)12(22-15(24)16(19,20)14(17)18)7-9-8-21-11-6-4-3-5-10(9)11/h3-6,8,12,14,21H,2,7H2,1H3,(H,22,24) INCHIAUX=SHIHBULMVCOMEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110836 SCANS=8402 66.737167 2695.0 72.660713 2660.0 76.653183 2218.0 92.371651 2808.0 105.212341 2323.0 118.648354 2903.0 128.035126 3695.0 130.992569 14732.0 146.938156 18451.0 163.996277 5913.0 168.989227 4280.0 177.931961 2327.0 180.989441 12938.0 184.001968 3272.0 190.928162 32943.0 230.04422 20398.0 242.987411 2750.0 258.915863 10939.0 280.982635 10150.0 330.979919 178221.0 350.985382 5778.0 354.980347 39072.0 359.102661 60013.0 374.986359 28542.0 394.979462 72500.0 395.243042 2855.0 456.713379 2612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110837 PEPMASS=383.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-(2,2,3,3-tetrafluoropropanoylamino)propanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C(F)(F)C(F)F INCHI=InChI=1S/C16H16F4N2O3/c1-2-25-13(23)12(22-15(24)16(19,20)14(17)18)7-9-8-21-11-6-4-3-5-10(9)11/h3-6,8,12,14,21H,2,7H2,1H3,(H,22,24) INCHIAUX=SHIHBULMVCOMEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110837 SCANS=8403 50.18375 2124.0 55.762699 2429.0 62.93454 2211.0 64.26432 2243.0 78.475952 2389.0 80.600311 2630.0 83.245003 2084.0 90.264412 2351.0 118.645157 2671.0 130.065292 29815.0 130.075348 2991.0 137.057739 2606.0 183.282654 2327.0 185.382614 2195.0 243.824661 2422.0 355.372437 3062.0 383.098663 515725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110838 PEPMASS=474.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C25H20FN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=AJWDAMKOZTXGIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110838 SCANS=8404 52.03194 2956.0 57.22858 3103.0 63.226089 2924.0 63.290932 2715.0 73.97657 3494.0 74.011543 3001.0 82.423721 3020.0 85.873749 2818.0 96.806053 2753.0 108.525093 3529.0 110.0411 52941.0 115.055458 11875.0 116.050323 20736.0 118.030434 3823.0 128.050476 29122.0 130.065872 28938.0 132.045349 27814.0 135.165878 3075.0 137.897232 3273.0 142.066025 4741.0 144.045288 133743.0 156.069519 15015.0 158.018585 3050.0 158.04805 51434.0 158.061111 124073.0 160.040405 55374.0 169.077271 5690.0 172.041367 3116.0 176.071594 20340.0 184.040451 69124.0 186.056473 10336.0 202.051529 24626.0 205.17421 3375.0 208.770798 12089.0 245.109192 7104.0 247.100021 4232.0 247.123901 241896.0 261.103363 74453.0 263.11911 24600.0 277.098236 62418.0 291.114532 47346.0 295.088654 401967.0 317.092346 46458.0 323.10321 82592.0 339.074707 3750.0 354.974213 2934.0 360.559113 3374.0 385.133087 3148.0 428.141327 2666732.0 474.150238 28108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110839 PEPMASS=428.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C25H20FN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=AJWDAMKOZTXGIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110839 SCANS=8405 50.9263 2981.0 60.244301 3399.0 66.762108 3441.0 92.050499 12355.0 92.404984 4224.0 98.024094 4776.0 102.034943 13052.0 104.050591 13701.0 110.041183 183511.0 110.049698 6134.0 115.055283 32021.0 116.041939 5423.0 116.050667 87669.0 118.029533 6185.0 118.066681 3709.0 128.05069 122255.0 130.066223 123974.0 132.045532 72534.0 134.060287 3517.0 136.019348 5279.0 142.02951 20587.0 142.066116 35278.0 143.061371 22512.0 144.045456 423910.0 144.081253 19393.0 145.076492 5750.0 146.024673 14350.0 146.061966 4095.0 148.076797 8144.0 150.035385 4146.0 152.052002 24093.0 156.045715 5731.0 156.069046 50580.0 158.048096 141374.0 158.061096 473277.0 160.040344 165864.0 169.077652 35221.0 172.040085 32863.0 174.056076 3844.0 176.071991 64814.0 184.040237 211231.0 184.190796 3445.0 186.056213 21728.0 187.050949 4011.0 200.035751 3255.0 200.058792 7562.0 202.050903 68296.0 228.030151 3455.0 231.092712 15810.0 232.100494 6201.0 245.107651 36188.0 247.124023 724474.0 248.1073 6425.0 249.10466 23227.0 251.099991 3444.0 253.076233 4812.0 261.103271 178168.0 263.119293 63341.0 277.09845 207890.0 279.114532 7285.0 291.113861 208827.0 291.884094 15816.0 293.093567 34038.0 295.088623 1792075.0 317.050629 7294.0 317.092743 210109.0 323.103455 592914.0 339.079132 19200.0 359.872101 4370.0 377.932617 3764.0 385.136353 16582.0 427.517517 5127.0 428.141357 4149977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110840 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C25H20FN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=AJWDAMKOZTXGIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110840 SCANS=8406 50.161942 2647.0 51.440418 2910.0 54.46909 2376.0 65.290787 2627.0 82.029213 4137.0 91.05439 757799.0 92.391121 2930.0 97.768303 2841.0 158.06076 3554.0 173.456528 2707.0 180.080765 37371.0 193.154587 2966.0 199.05011 6199.0 204.080704 3701.0 206.059326 3800.0 217.090302 3855.0 218.096603 103703.0 219.02037 4161.0 233.105927 30837.0 261.101715 24620.0 269.128693 3576.0 279.11319 36762.0 291.082092 8180.0 291.112366 509404.0 319.107269 2592975.0 332.138702 28834.0 430.040955 4793.0 430.103363 10778.0 430.607819 33004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110841 PEPMASS=452.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C25H20FN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=AJWDAMKOZTXGIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110841 SCANS=8407 91.054543 11032.0 208.96373 6710.0 208.985245 5729.0 213.447647 2975.0 291.113098 3179.0 319.10672 5721.0 330.793823 3050.0 431.104248 27273.0 431.607697 15760.0 434.123047 4962.0 440.112152 14107.0 440.614014 11821.0 452.137848 4557072.0 470.142853 6113.0 492.131012 5259.0 493.163757 49712.0 583.250366 3200.0 725.895569 3416.0 791.86377 3525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110842 PEPMASS=417.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST077156 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21 INCHI=InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2 INCHIAUX=HJBUYKZTEBZNSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110842 SCANS=8408 65.084229 3607.0 66.115868 2747.0 67.72213 2755.0 82.438454 2972.0 82.651253 2746.0 91.018837 59115.0 92.377693 3673.0 101.395332 2942.0 119.050247 609833.0 131.895905 3533.0 135.008957 1073560.0 136.2117 4111.0 148.016708 3752.0 153.019455 329818.0 161.025223 3476.0 162.504868 3348.0 163.447708 3074.0 179.98877 3028.0 180.006012 12517.0 254.056839 4394.0 255.066437 3593702.0 417.119232 2266229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110843 PEPMASS=441.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST077156 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21 INCHI=InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2 INCHIAUX=HJBUYKZTEBZNSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110843 SCANS=8409 116.041969 2889.0 157.953247 3007.0 163.465012 2943.0 185.041611 3626.0 186.765747 3445.0 192.252869 3051.0 248.041779 3137.0 441.114899 5848336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110844 PEPMASS=835.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST077156 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21 INCHI=InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2 INCHIAUX=HJBUYKZTEBZNSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110844 SCANS=8410 73.949562 5072.0 86.794113 3585.0 118.649422 4270.0 119.050056 28442.0 135.00856 92420.0 148.159378 4287.0 153.018997 28453.0 157.958054 3920.0 208.250229 15719.0 216.979843 3357.0 255.066406 381471.0 312.751648 4315.0 346.616302 3834.0 366.085236 3469.0 417.119385 882957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110845 PEPMASS=490.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[3-methoxy-4-(phenylmethoxy)phenyl]-2,2-dimethyl-1,2,3,5,6-pentahydrobenzo[a ]phenanthridin-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 INCHI=InChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,32,34H,18-20H2,1-3H3 INCHIAUX=MLTDCNGICDWACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110845 SCANS=8411 50.425339 3610.0 51.246941 3318.0 56.545811 4626.0 92.374237 5950.0 116.68438 3954.0 191.074341 8877.0 192.080933 24754.0 193.0905 6050.0 220.075485 46226.0 232.112289 6802.0 260.108429 5435.0 274.92691 7299.0 274.95816 18419.0 275.130829 7790.0 276.138 18239876.0 277.324402 19878.0 305.812683 5075.0 417.241547 4362.0 430.469086 5066.0 490.237122 2360363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110846 PEPMASS=488.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[3-methoxy-4-(phenylmethoxy)phenyl]-2,2-dimethyl-1,2,3,5,6-pentahydrobenzo[a ]phenanthridin-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 INCHI=InChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,32,34H,18-20H2,1-3H3 INCHIAUX=MLTDCNGICDWACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110846 SCANS=8412 69.205223 2753.0 70.28936 3001.0 72.527733 2628.0 90.879578 2888.0 91.900917 3010.0 92.387299 3384.0 95.013763 6057.0 108.021362 16672.0 111.0084 12581.0 120.47892 3825.0 123.008377 20042.0 123.045036 124518.0 125.0242 4716.0 136.219177 3209.0 138.032455 5449.0 213.091354 6009.0 274.124451 17674.0 282.090424 3101.0 290.118256 30770.0 292.134277 54804.0 298.088226 6534.0 312.102814 60425.0 313.110718 12763.0 354.150085 3129.0 361.916992 3094.0 364.133667 4881.0 366.149658 461996.0 368.165955 7156.0 382.096832 2796.0 382.144104 123573.0 396.157593 25728.0 397.168182 451851.0 399.144409 3350.0 467.978607 3889.0 479.297241 2946.0 488.223053 1841953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110847 PEPMASS=512.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[3-methoxy-4-(phenylmethoxy)phenyl]-2,2-dimethyl-1,2,3,5,6-pentahydrobenzo[a ]phenanthridin-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 INCHI=InChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,32,34H,18-20H2,1-3H3 INCHIAUX=MLTDCNGICDWACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110847 SCANS=8413 51.504749 2899.0 59.124229 2513.0 61.789989 2736.0 66.740517 3556.0 78.322723 2950.0 82.394577 3631.0 92.375587 4036.0 94.424957 2554.0 97.963783 2672.0 143.889206 3097.0 209.873535 6483.0 237.08786 42731.0 252.600143 2710.0 276.138428 39467.0 306.399872 3421.0 316.131897 5464.0 337.107666 12920.0 388.130402 26133.0 390.145874 34400.0 391.151276 5397.0 392.104706 3670.0 392.161133 80866.0 402.145935 4440.0 403.153534 13519.0 406.140533 75942.0 420.155975 145228.0 421.164185 258431.0 462.190674 11687.0 471.547119 3305.0 512.219116 3088051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110848 PEPMASS=524.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[3-methoxy-4-(phenylmethoxy)phenyl]-2,2-dimethyl-1,2,3,5,6-pentahydrobenzo[a ]phenanthridin-4-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 INCHI=InChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,32,34H,18-20H2,1-3H3 INCHIAUX=MLTDCNGICDWACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110848 SCANS=8414 52.679642 2380.0 58.144791 2617.0 66.749748 2568.0 88.846252 2506.0 119.456596 2388.0 123.045242 10258.0 131.998535 2665.0 162.601807 2884.0 263.40213 2903.0 292.135376 4680.0 312.104492 4578.0 366.149994 45361.0 382.145782 12852.0 397.167664 31190.0 488.223175 244365.0 524.197937 26456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110849 PEPMASS=127.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thymine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)nc1O INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110849 SCANS=8415 50.993919 80343.0 53.908249 81301.0 54.034649 404094.0 55.796169 85854.0 56.05024 492611.0 60.89613 70998.0 62.881031 70605.0 71.354279 64699.0 72.112099 68478.0 73.95195 79712.0 74.506523 63964.0 77.581497 68373.0 78.704559 69752.0 81.045403 115489.0 82.02935 917032.0 84.045013 4031267.0 95.018883 75440.0 100.034843 68722.0 104.282562 81588.0 109.039993 3573088.0 110.02404 13430415.0 127.050407 44090460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110850 PEPMASS=127.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thymine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)nc1O INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110850 SCANS=8416 54.03455 87538.0 56.050179 144756.0 81.045288 28787.0 82.029182 190629.0 82.423553 17514.0 84.04496 755699.0 92.38015 21915.0 108.841743 19749.0 109.040039 766035.0 109.048477 30416.0 110.02404 2794096.0 111.349777 19649.0 127.050407 9529605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110851 PEPMASS=125.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)nc1O INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110851 SCANS=8417 73.024193 17026.0 104.151917 16674.0 104.295998 15886.0 125.035629 1473769.0 126.302132 16774.0 127.611923 19033.0 132.051544 16648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110852 PEPMASS=125.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)nc1O INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110852 SCANS=8418 66.748741 4478.0 73.959427 4047.0 118.664673 5224.0 125.035751 395123.0 136.219757 5989.0 136.421738 4259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110853 PEPMASS=390.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C23H19NO5/c1-28-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-29-21-11-9-20(10-12-21)24(26)27/h2-15H,16H2,1H3/b13-7+ INCHIAUX=YMTGHURFTMANKP-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110853 SCANS=8419 53.03883 5919.0 55.018341 32400.0 56.495739 3229.0 68.57531 3159.0 69.033493 4146.0 77.039017 5430.0 80.66098 3314.0 91.054291 61217.0 105.033371 639369.0 107.048866 5225.0 115.053802 44933.0 117.069862 7214.0 119.084877 5379.0 121.064339 7741.0 131.048889 17229.0 143.049011 6732.0 145.064545 59429.0 147.079788 21889.0 152.034088 5503.0 153.069427 8015.0 165.069656 63481.0 167.084335 16040.0 173.058853 35036.0 177.068344 11816.0 178.077362 325151.0 178.42247 3820.0 179.085297 197829.0 180.092911 26715.0 181.064133 12784.0 181.100388 4477.0 190.07753 15450.0 191.067337 5667.0 191.085388 86160.0 192.092422 18406.0 193.100891 198749.0 193.680328 3729.0 195.080399 31084.0 195.115936 55061.0 197.095642 17584.0 202.076935 21217.0 203.085281 133216.0 204.093613 4966.0 205.101288 40216.0 206.072403 20772.0 208.026764 17703.0 208.087906 90877.0 209.095764 17879.0 218.070892 12183.0 219.079987 37266.0 220.08815 27474.0 221.095673 850532.0 222.104462 7100.0 223.111191 199468.0 233.095184 100840.0 234.102219 4268.0 236.08284 51505.0 239.106232 38199.0 249.102249 58608.0 250.075012 4663.0 251.106094 8451286.0 252.141006 5724.0 332.528381 3828.0 390.133026 216938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110854 PEPMASS=412.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C23H19NO5/c1-28-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-29-21-11-9-20(10-12-21)24(26)27/h2-15H,16H2,1H3/b13-7+ INCHIAUX=YMTGHURFTMANKP-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110854 SCANS=8420 60.53437 3130.0 125.94252 2795.0 156.60173 2998.0 282.121429 3658.0 283.6138 2782.0 366.119476 37357.0 390.620605 2676.0 412.114594 1860189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110855 PEPMASS=388.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C23H19NO5/c1-28-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-29-21-11-9-20(10-12-21)24(26)27/h2-15H,16H2,1H3/b13-7+ INCHIAUX=YMTGHURFTMANKP-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110855 SCANS=8421 65.924828 2177.0 72.47805 2029.0 75.537567 2076.0 82.424393 2770.0 96.992554 2468.0 99.529533 2395.0 156.741104 2450.0 163.894272 2459.0 199.702332 2456.0 241.999924 3396.0 249.98938 5312.0 251.058075 2909.0 252.351288 2839.0 292.713013 2450.0 326.095459 5346.0 356.093353 73396.0 356.139771 4718.0 368.028412 12602.0 387.977264 9644.0 388.036804 26577.0 388.119354 332004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110856 PEPMASS=501.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-bromo-5-phenyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) 2-1 ,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16BrF3N4O/c24-19-20(22(32)30-11-10-14-6-4-5-9-16(14)13-30)29-31-18(23(25,26)27)12-17(28-21(19)31)15-7-2-1-3-8-15/h1-9,12H,10-11,13H2 INCHIAUX=ZFSZTJSKFHGWAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110856 SCANS=8422 76.574753 3690.0 91.054268 16058.0 105.069702 7790.0 111.713097 3445.0 115.05407 86000.0 117.069717 501948.0 130.064651 5404.0 132.080627 107516.0 136.209869 3490.0 137.201721 3189.0 142.065002 174343.0 160.075439 1119500.0 183.091782 6325.0 197.044876 48836.0 208.036758 6405.0 241.045212 3948.0 259.055145 34561.0 260.042511 18914.0 261.05014 73292.0 270.972595 7595.0 319.962738 16882.0 330.873077 3389.0 339.968079 41007.0 341.986176 5218.0 353.984528 20310.0 357.978516 59795.0 367.961945 107515.0 385.973755 2562049.0 387.975555 7271.0 421.128723 4736.0 501.052216 6454321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110857 PEPMASS=523.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-bromo-5-phenyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) 2-1 ,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16BrF3N4O/c24-19-20(22(32)30-11-10-14-6-4-5-9-16(14)13-30)29-31-18(23(25,26)27)12-17(28-21(19)31)15-7-2-1-3-8-15/h1-9,12H,10-11,13H2 INCHIAUX=ZFSZTJSKFHGWAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110857 SCANS=8423 55.544861 2986.0 68.003433 2678.0 81.209091 2663.0 82.396103 3204.0 92.373039 4473.0 116.468788 2666.0 155.459366 3357.0 185.39679 3547.0 198.675888 3087.0 208.276566 11420.0 208.295868 3193.0 223.008469 3095.0 268.495361 3035.0 303.218323 3883.0 306.254272 3301.0 328.922852 3451.0 482.085297 82148.0 489.53714 3469.0 523.034729 3486276.0 541.595154 3171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110858 PEPMASS=446.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{[4-(tert-butyl)phenyl]methyl}-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C28H31NO4/c1-18-25(27(31)33-15-14-32-5)23-16-24(30)21-8-6-7-9-22(21)26(23)29(18)17-19-10-12-20(13-11-19)28(2,3)4/h6-13,16,30H,14-15,17H2,1-5H3 INCHIAUX=ZXRMRZRRWRURBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110858 SCANS=8424 50.475719 2350.0 63.583149 2607.0 74.210968 2718.0 82.416298 3253.0 105.069656 15800.0 119.085327 10592.0 132.093353 5808.0 147.116699 629422.0 148.120056 4112.0 157.999924 2904.0 181.480087 2752.0 197.271805 3294.0 223.063309 4101.0 267.089783 3372.0 342.184296 5821.0 370.179596 1026498.0 376.610565 2929.0 376.941101 2945.0 446.229645 94111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110859 PEPMASS=468.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{[4-(tert-butyl)phenyl]methyl}-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C28H31NO4/c1-18-25(27(31)33-15-14-32-5)23-16-24(30)21-8-6-7-9-22(21)26(23)29(18)17-19-10-12-20(13-11-19)28(2,3)4/h6-13,16,30H,14-15,17H2,1-5H3 INCHIAUX=ZXRMRZRRWRURBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110859 SCANS=8425 60.46558 2436.0 66.750214 2836.0 75.678543 2528.0 82.409981 3111.0 85.864082 2678.0 92.389038 2765.0 135.285934 3035.0 147.116745 4142.0 215.588501 3011.0 267.534607 3489.0 321.095734 5591.0 362.871552 3493.0 468.213654 2614000.0 486.22641 24610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110860 PEPMASS=444.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{[4-(tert-butyl)phenyl]methyl}-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C28H31NO4/c1-18-25(27(31)33-15-14-32-5)23-16-24(30)21-8-6-7-9-22(21)26(23)29(18)17-19-10-12-20(13-11-19)28(2,3)4/h6-13,16,30H,14-15,17H2,1-5H3 INCHIAUX=ZXRMRZRRWRURBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110860 SCANS=8426 68.788544 2333.0 73.979584 2447.0 104.271698 2704.0 106.723244 2808.0 136.257721 2861.0 194.061737 4046.0 238.051117 12074.0 239.05896 5680.0 266.084412 5408.0 297.100342 364500.0 302.163177 2519.0 337.232819 2435.0 443.976715 5643.0 444.218781 59713.0 444.282715 4634.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110861 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110861 SCANS=8427 54.63427 2875.0 55.01833 20924.0 56.965111 4194.0 61.563541 2774.0 69.033684 12690.0 69.467827 2715.0 73.028816 4472.0 82.376556 3042.0 87.044357 22928.0 104.2967 2859.0 117.056839 21007.0 118.064812 23228.0 130.065048 283803.0 131.067917 23860.0 132.080917 4862.0 143.073059 12996.0 144.080734 282335.0 156.624191 2950.0 158.081146 5070.0 158.096359 242593.0 167.072403 22421.0 168.080673 445110.0 170.45047 3086.0 174.4263 2765.0 185.435364 5010.0 186.091232 6231908.0 186.749817 4127.0 190.075546 4674.0 204.101837 2220942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110862 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110862 SCANS=8428 55.018341 8120.0 55.139141 3129.0 69.034027 6215.0 71.952133 5995.0 84.959846 1686039.0 87.044029 15003.0 92.363312 4112.0 102.970093 191150.0 117.057343 14497.0 118.064522 27777.0 120.980797 36079.0 125.986359 26489.0 125.995483 3601.0 129.584671 3268.0 130.064941 195952.0 131.068512 18262.0 132.08049 3791.0 134.978271 39184.0 143.072601 5062.0 143.996552 6567.0 144.080627 224194.0 147.949753 5692.0 152.988617 14839.0 158.096313 220081.0 162.973419 949127.0 167.072388 14770.0 168.080566 412109.0 180.983994 1800753.0 185.434402 4367.0 186.09111 7416127.0 186.749527 4580.0 198.994522 179265.0 204.000275 150096.0 204.101669 2671831.0 222.010193 5613.0 258.641022 3365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110863 PEPMASS=186.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110863 SCANS=8429 55.01825 27971.0 69.033798 14620.0 76.245659 2696.0 96.965141 2678.0 117.05703 15434.0 118.064781 10991.0 130.065125 305831.0 143.072876 14653.0 144.080841 200408.0 144.093903 4878.0 154.525131 4152.0 158.096451 251916.0 163.530991 4632.0 167.073074 19395.0 168.080704 436942.0 169.762115 2761.0 178.941925 2982.0 186.091263 5847847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110864 PEPMASS=186.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110864 SCANS=8430 53.179329 2522.0 53.699162 2514.0 55.01825 33860.0 59.816959 3627.0 60.52174 2661.0 66.229218 2680.0 66.724983 2841.0 67.883057 2721.0 69.033752 12620.0 73.933861 3176.0 75.935593 12636.0 78.318047 2913.0 84.959793 29428.0 92.352814 3652.0 93.945908 3512.0 101.906967 2654.0 104.257683 3756.0 115.953827 25148.0 117.057007 18553.0 118.064827 12346.0 130.065002 360071.0 131.073257 3741.0 132.080536 3892.0 133.964691 31230.0 143.072922 19182.0 144.080673 260947.0 144.956863 6448.0 151.915741 3169.0 151.973862 3290.0 154.52449 3431.0 156.079987 5096.0 158.096283 264793.0 162.967072 19815.0 162.998032 5475.0 163.530746 4069.0 163.558441 3268.0 167.072037 25883.0 168.080551 530350.0 180.983414 4940.0 185.082458 4193.0 185.435806 5953.0 186.09111 6817135.0 186.749649 5623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110865 PEPMASS=202.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110865 SCANS=8431 59.013329 4204.0 73.029243 2685.0 76.525513 2225.0 116.050468 153023.0 124.883636 2322.0 136.235138 2417.0 156.081894 3635.0 158.097504 207458.0 161.048141 4450.0 184.076447 18881.0 188.132706 2294.0 202.087448 789036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110866 PEPMASS=202.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110866 SCANS=8432 50.792488 2299.0 55.155979 2414.0 59.013229 3020.0 73.029068 3170.0 76.811577 2174.0 98.825127 2026.0 107.931839 3022.0 110.384369 2079.0 116.05085 228317.0 118.656952 2326.0 128.012009 2428.0 142.067032 4307.0 156.082275 3580.0 158.097839 291826.0 161.048645 5350.0 184.077271 30145.0 202.08783 1196395.0 208.206177 11570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110867 PEPMASS=434.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(6-bromo(1,2,3,4-tetrahydroquinolyl))-3-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(=O)N2CCCc3cc(Br)ccc32)cc(OC)c1OC INCHI=InChI=1S/C21H24BrNO4/c1-25-18-11-14(12-19(26-2)21(18)27-3)6-9-20(24)23-10-4-5-15-13-16(22)7-8-17(15)23/h7-8,11-13H,4-6,9-10H2,1-3H3 INCHIAUX=VZUNOUQKMWLCKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110867 SCANS=8433 60.957489 3279.0 62.486752 4272.0 92.359489 3637.0 93.426857 2826.0 96.617981 3110.0 122.58799 3706.0 131.072449 3964.0 133.088287 7102.0 148.051682 27276.0 157.942627 4122.0 158.727676 2875.0 159.067474 24829.0 166.062714 16545.0 180.078339 16269.0 181.085724 3966505.0 182.444733 3464.0 183.975037 30849.0 185.08342 5878.0 195.101395 71823.0 208.072189 4293.0 209.954422 6686.0 210.99852 12980.0 212.006638 543459.0 214.144791 3402.0 223.096207 2511088.0 237.987 16709.0 264.001404 19715.0 323.15271 5791.0 329.54071 3544.0 402.068787 20524.0 434.095245 928569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110868 PEPMASS=456.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(6-bromo(1,2,3,4-tetrahydroquinolyl))-3-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(=O)N2CCCc3cc(Br)ccc32)cc(OC)c1OC INCHI=InChI=1S/C21H24BrNO4/c1-25-18-11-14(12-19(26-2)21(18)27-3)6-9-20(24)23-10-4-5-15-13-16(22)7-8-17(15)23/h7-8,11-13H,4-6,9-10H2,1-3H3 INCHIAUX=VZUNOUQKMWLCKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110868 SCANS=8434 56.181229 2390.0 67.652519 2346.0 92.36586 3691.0 104.275681 3149.0 185.378967 3358.0 212.996841 3262.0 219.189606 2645.0 280.197723 2849.0 288.688385 2778.0 441.054993 4881.0 453.569092 3725.0 455.568115 48895.0 456.077209 2841220.0 458.276855 3854.0 474.088501 49636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110869 PEPMASS=196.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(3-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1cccc(F)c1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=FVUNEEKVGHCYIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110869 SCANS=8435 65.365547 2463.0 82.406914 2678.0 91.189957 2079.0 92.385918 2180.0 93.034378 2618.0 95.030144 340704.0 104.293953 2361.0 120.025703 8998.0 124.754753 2301.0 125.040314 2855.0 136.225922 3673.0 139.019989 39814.0 152.051697 429004.0 166.030762 3799.0 183.033661 2887.0 187.755325 2462.0 195.90686 2571.0 196.04158 253614.0 201.928314 2812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110870 PEPMASS=198.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(3-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1cccc(F)c1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=FVUNEEKVGHCYIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110870 SCANS=8436 51.02351 5705.0 53.939671 2831.0 65.799988 2630.0 68.913841 2902.0 68.962807 3635.0 71.029419 19093.0 75.022942 3052.0 95.029251 14424.0 104.286186 3234.0 109.044907 4711.0 113.03949 4365.0 115.963737 3754.0 123.023949 6083298.0 126.955231 32248.0 133.949844 15763.0 141.034027 32623.0 144.965851 16370.0 151.960907 3273.0 152.0504 188511.0 152.064392 6404.0 153.14238 3205.0 156.96608 18588.0 170.060959 11463.0 174.975922 3368.0 174.98584 4282.0 180.044876 89630.0 197.999725 3379.0 198.055695 115264.0 213.110764 3737.0 226.166992 2749.0 389.447113 2437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110871 PEPMASS=180.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(3-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1cccc(F)c1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=FVUNEEKVGHCYIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110871 SCANS=8437 50.01553 2971.0 51.02338 11763.0 56.96526 75075.0 60.538212 2915.0 71.029312 5238.0 72.960114 25782.0 73.953323 2656.0 82.39991 2441.0 90.017273 3142.0 97.991257 46015.0 100.024399 3024.0 102.997223 2771.0 109.0448 3863.0 113.039429 9362.0 113.986153 62269.0 116.001869 12962.0 122.039886 4215.0 123.023972 1660527.0 123.378761 2751.0 124.027267 45946.0 131.996597 89790.0 132.007355 3098.0 139.018509 3082.0 146.509796 2664.0 148.023758 9074.0 150.007187 321684.0 152.050461 109037.0 155.012558 44838.0 155.974014 3796.0 156.974686 12588.0 157.030869 2747.0 157.045776 11203.0 157.972534 2686.0 168.017822 91018.0 173.023193 274455.0 174.028458 7372.0 180.045532 26776.0 180.064224 4644.0 191.033447 62325.0 196.038696 22630.0 210.813049 2074.0 228.035049 3771.0 266.970337 2515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110872 PEPMASS=393.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(3-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1cccc(F)c1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=FVUNEEKVGHCYIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110872 SCANS=8438 59.583191 2194.0 60.938259 2475.0 82.401863 3603.0 88.79039 2228.0 95.030113 84047.0 112.984901 2576.0 120.025642 2471.0 136.674438 2470.0 139.020416 8976.0 152.051788 118556.0 157.59024 2635.0 157.979691 3056.0 192.88945 2928.0 196.041595 689995.0 208.693115 3781.0 208.711746 5142.0 211.691422 2412.0 218.577179 3195.0 278.854492 3439.0 278.964111 19886.0 303.233673 4419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110873 PEPMASS=263.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-phenyl-4H-chromene-3-carbonitrile CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1 INCHI=InChI=1S/C16H12N2O2/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(19)8-14(12)20-16(13)18/h1-8,15,19H,18H2 INCHIAUX=CTILPMYYGZYYLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110873 SCANS=8439 50.166248 2293.0 50.383099 2869.0 60.54208 3094.0 62.914848 2434.0 63.23954 2529.0 65.010384 5223.0 65.014198 126799.0 66.745613 2760.0 69.3647 2701.0 82.401352 2748.0 92.995567 3821.0 95.362083 2752.0 98.713219 3302.0 103.104843 3250.0 114.035057 3084.0 130.110031 2605.0 135.625443 2780.0 158.025085 21028.0 160.039948 10067.0 166.133179 2779.0 168.987885 2648.0 185.035614 77033.0 186.48848 2466.0 193.065811 75801.0 197.060745 228074.0 210.464294 3869.0 218.06134 30004.0 218.986496 5711.0 219.068695 38176.0 220.076752 63363.0 232.643188 2852.0 233.044525 3030.0 236.070435 3070.0 242.985962 207081.0 245.071579 3699.0 262.785217 4191.0 262.998138 71114.0 263.082581 3504344.0 465.162781 2732.0 548.466553 2590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110874 PEPMASS=265.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-phenyl-4H-chromene-3-carbonitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1 INCHI=InChI=1S/C16H12N2O2/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(19)8-14(12)20-16(13)18/h1-8,15,19H,18H2 INCHIAUX=CTILPMYYGZYYLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110874 SCANS=8440 52.327229 3444.0 66.736153 4816.0 70.93116 2818.0 71.699539 3069.0 73.375099 2720.0 73.946213 3581.0 82.391487 2726.0 104.049202 39297.0 111.043877 203212.0 121.870567 3338.0 130.065552 3142.0 136.03894 14820.0 139.987717 4508.0 149.046234 10603.0 153.069672 6840.0 153.102539 3566.0 155.059998 168487.0 162.054672 37742.0 167.085754 27648.0 181.064072 10967.0 186.040421 3321.0 187.049881 6393717.0 188.05397 4727.0 195.079544 52880.0 199.075073 617921.0 209.640167 6762.0 212.524551 5354.0 220.075134 7994.0 221.058533 5065.0 222.091797 6363.0 225.078156 70850.0 237.100128 5557.0 238.086212 23685.0 248.069824 113803.0 263.078949 3434.0 265.096558 6038427.0 288.733459 3411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110875 PEPMASS=309.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-phenyl-4H-chromene-3-carbonitrile CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1 INCHI=InChI=1S/C16H12N2O2/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(19)8-14(12)20-16(13)18/h1-8,15,19H,18H2 INCHIAUX=CTILPMYYGZYYLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110875 SCANS=8441 55.63501 2574.0 60.39077 2755.0 64.417099 2953.0 65.014122 78581.0 65.998253 38858.0 66.017548 12992.0 72.440323 3082.0 73.789062 3152.0 92.389816 3332.0 95.013802 4748.0 102.082771 3128.0 104.293388 3853.0 104.30088 4182.0 104.830811 3668.0 104.953979 11978.0 108.021973 16035.0 114.034927 31291.0 115.038101 26169.0 116.051048 5548.0 117.054337 7257.0 122.024841 60131.0 123.028221 28720.0 133.030212 5529.0 141.045959 49332.0 142.030167 12628.0 142.049469 62267.0 143.033691 18947.0 158.024796 177304.0 159.028305 214451.0 160.040482 93810.0 161.043915 110424.0 161.058105 5504.0 173.700806 3350.0 185.01619 4854.0 185.03569 582034.0 186.039154 878279.0 193.049057 3265.0 197.04306 5167.0 197.062012 3567.0 204.989578 21249.0 206.05661 5318.0 207.215912 3843.0 208.052719 6345.0 209.056625 38556.0 211.15451 4960.0 215.053574 4254.0 219.06517 5839.0 220.039948 5343.0 221.044846 29491.0 222.052505 5032.0 224.995407 5225.0 229.024338 6437.0 230.028427 18795.0 235.059357 16836.0 238.049576 22794.0 239.054398 121248.0 242.045898 253802.0 243.049179 551293.0 248.055176 4933.0 254.045959 23464.0 255.049515 14920.0 263.050903 4965.0 263.082367 122996.0 264.049988 17635.0 265.058228 15101.0 266.064758 34605.0 281.057495 11488.0 282.03653 8442.0 282.063812 6375.0 291.061218 31288.0 307.646973 3687.0 308.685913 4969.0 309.071198 6964234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110876 PEPMASS=554.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(6-aminopurin-9-yl)-2-{[bis(4-methoxyphenyl)phenylmethoxy]methyl}oxolan-3-ol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(N)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34) INCHIAUX=HOVSZVKDFBLXOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110876 SCANS=8442 61.074032 3907.0 68.508034 3648.0 85.189957 3554.0 94.040253 5282.0 119.035156 19838.0 128.277206 4357.0 136.061661 7635324.0 137.045654 14029.0 195.079895 52927.0 207.777313 14580.0 207.800613 8490.0 225.090347 23889.0 245.960739 3384.0 268.206757 3998.0 288.114777 19608.0 303.137238 2751934.0 433.799103 3883.0 437.50473 4359.0 489.092682 4320.0 532.412842 3803.0 554.23877 1775685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110877 PEPMASS=576.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(6-aminopurin-9-yl)-2-{[bis(4-methoxyphenyl)phenylmethoxy]methyl}oxolan-3-ol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(N)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34) INCHIAUX=HOVSZVKDFBLXOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110877 SCANS=8443 57.989601 3752.0 59.293571 4203.0 68.643044 3428.0 73.963463 3902.0 77.80423 3316.0 115.106117 4155.0 157.993851 4846.0 195.080093 119191.0 205.774506 3511.0 215.600204 4381.0 225.090302 78492.0 228.140213 4036.0 256.080658 7384.0 271.110291 17660.0 272.074768 603295.0 273.125732 15226.0 274.091125 15718.0 288.113922 58025.0 303.137238 6544742.0 311.102814 5582.0 546.209961 5209.0 576.220764 3851765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110878 PEPMASS=598.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-(6-aminopurin-9-yl)-2-{[bis(4-methoxyphenyl)phenylmethoxy]methyl}oxolan-3-ol CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(N)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34) INCHIAUX=HOVSZVKDFBLXOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110878 SCANS=8444 82.42189 2885.0 104.321571 2552.0 118.687027 3333.0 126.210617 3138.0 131.600357 2737.0 159.823303 2953.0 211.198837 2695.0 215.716171 2790.0 221.146423 2595.0 234.925156 2732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110879 PEPMASS=423.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-5-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2 -b]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(10-5-8(21(25)26)3-4-11(10)19)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3 INCHIAUX=BHFYKFSRXRQPCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110879 SCANS=8445 67.014381 3481.0 67.01825 63667.0 72.277542 3425.0 73.936752 3568.0 86.023743 6110.0 114.054893 3728.0 118.495117 3022.0 124.01506 13683.0 137.501099 3170.0 143.033249 7158.0 170.000183 7403.0 183.979248 21820.0 185.348068 3487.0 216.04248 6027.0 218.994644 4393.0 228.042343 4953.0 234.990723 4505.0 246.039429 7633.0 250.049286 4272.0 258.039368 271523.0 259.047882 6921.0 260.031128 94693.0 265.001495 7423.0 274.03421 2015756.0 275.042023 446240.0 276.049774 13866.0 280.047455 17174.0 283.044434 3671.0 293.007111 7444.0 294.014099 41078.0 295.037079 6133.0 296.007263 6245.0 297.050568 70934.0 301.009094 5177.0 303.01712 22940.0 306.016785 26613.0 310.010681 609622.0 311.018585 102806.0 323.030121 5368.0 324.038422 7776.0 325.044769 5811.0 327.036652 18129.0 331.011871 54902.0 333.026611 17950.0 336.003876 4076.0 338.099091 6512.0 341.040253 44828.0 342.003693 3616.0 342.046997 6153.0 345.00174 46456.0 349.02124 23919.0 350.001343 46717.0 351.037567 13924.0 358.956665 7369.0 359.006134 159837.0 360.013916 48853.0 360.996765 15210.0 377.016479 2195283.0 378.037994 78391.0 387.080627 13240.0 394.018951 20194.0 395.028015 16435.0 405.047455 73522.0 406.056702 112507.0 408.045776 5428.0 423.058197 5058866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110880 PEPMASS=421.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-5-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2 -b]pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(10-5-8(21(25)26)3-4-11(10)19)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3 INCHIAUX=BHFYKFSRXRQPCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110880 SCANS=8446 57.155621 2348.0 65.998154 277961.0 66.737228 2422.0 69.544678 2556.0 70.730667 2675.0 82.397621 2699.0 85.029556 3349.0 92.375908 2511.0 107.828041 2762.0 109.032356 2587.0 112.04052 901022.0 114.751266 2414.0 141.019531 83852.0 146.939041 3157.0 148.957016 11765.0 197.759918 2542.0 198.019409 2655.0 213.031128 15052.0 216.94281 2912.0 218.010483 11872.0 228.01767 12156.0 235.652344 2707.0 265.026062 2799.0 272.019531 10636.0 281.020142 43949.0 284.932434 15648.0 291.990143 4835.0 295.03656 5324.0 307.997253 3951.0 309.027893 5672.0 311.031006 24618.0 330.024841 3645.0 339.026306 12635.0 352.854187 15576.0 358.054749 3229.0 367.056976 4784.0 375.004852 14613.0 385.068024 273639.0 399.49823 3457.0 401.055054 2642.0 403.036224 11342.0 407.416046 2856.0 420.98349 4835.0 421.044128 87150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110881 PEPMASS=845.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-5-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2 -b]pyran-3-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(10-5-8(21(25)26)3-4-11(10)19)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3 INCHIAUX=BHFYKFSRXRQPCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110881 SCANS=8447 67.018173 17246.0 71.270851 3972.0 86.024483 4366.0 100.075577 3782.0 103.387001 3891.0 104.032021 3883.0 136.180771 4423.0 157.939392 4143.0 172.170395 4307.0 173.744522 4109.0 183.979889 5598.0 221.030365 3711.0 234.931305 4056.0 241.674561 4152.0 258.03952 78826.0 260.031891 16204.0 274.034027 539242.0 275.041687 105574.0 294.016174 15916.0 297.051422 29595.0 306.015076 5365.0 310.01062 351509.0 311.017944 46817.0 311.107544 4466.0 317.805511 3780.0 331.011444 20471.0 333.024261 6658.0 341.040253 16371.0 342.045471 4066.0 345.002594 6612.0 349.02243 15967.0 350.006653 21673.0 359.006653 68084.0 360.013336 22806.0 377.016388 487309.0 378.036072 24413.0 405.048218 7079.0 406.058594 27969.0 423.058075 3094174.0 441.468384 4937.0 525.238403 4975.0 775.630493 4421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110882 PEPMASS=467.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-5-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2 -b]pyran-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(10-5-8(21(25)26)3-4-11(10)19)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3 INCHIAUX=BHFYKFSRXRQPCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110882 SCANS=8448 96.420273 2188.0 101.608879 2844.0 104.284218 2636.0 112.040314 5859.0 127.359482 2612.0 133.361877 2366.0 385.068451 4984.0 400.44278 2556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110883 PEPMASS=406.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-methoxy-4-[(3,4,5-trimethoxyphenyl)carbonylamino]phenoxy}acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H23NO8/c1-24-15-10-13(6-7-14(15)29-11-18(22)27-4)21-20(23)12-8-16(25-2)19(28-5)17(9-12)26-3/h6-10H,11H2,1-5H3,(H,21,23) INCHIAUX=OXLQHEGEAQYFBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110883 SCANS=8449 65.038986 4991.0 77.401299 3360.0 79.054352 31975.0 80.916878 4071.0 81.03373 6050.0 81.070061 23733.0 82.39753 4375.0 83.049316 4179.0 91.053833 5158.0 96.056953 5312.0 109.064537 72685.0 111.044083 3663.0 111.080223 8530.0 113.023018 14699.0 115.793953 3533.0 118.653641 4007.0 118.85331 3439.0 122.036041 16493.0 123.044289 4477.0 124.05175 27217.0 125.060944 4128.0 125.126762 3351.0 128.046204 28625.0 136.206207 4990.0 137.059464 45463.0 138.031891 5535.0 138.067551 64088.0 139.038635 20110.0 139.075333 101750.0 141.018143 26912.0 143.070709 5951.0 152.046738 78171.0 152.069778 47083.0 153.054504 34301.0 154.062271 1475138.0 156.041595 50794.0 163.026184 112544.0 166.049576 172162.0 169.085693 806305.0 178.049683 131576.0 181.049606 8598.0 181.085693 8021.0 184.060196 4466.0 185.080994 6137.0 195.064972 6515083.0 196.05925 66861.0 208.41806 14610.0 208.438477 4614.0 210.07579 177157.0 238.070526 125387.0 269.01535 5205.0 286.109955 5409.0 314.101135 23103.0 316.121307 5560.0 331.105499 69381.0 333.118774 59503.0 337.079285 3691.0 346.127686 1206642.0 347.140778 7161.0 364.136932 7690.0 374.123474 19336.0 388.135254 4946.0 391.125092 19209.0 406.148834 9041471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110884 PEPMASS=428.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-methoxy-4-[(3,4,5-trimethoxyphenyl)carbonylamino]phenoxy}acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H23NO8/c1-24-15-10-13(6-7-14(15)29-11-18(22)27-4)21-20(23)12-8-16(25-2)19(28-5)17(9-12)26-3/h6-10H,11H2,1-5H3,(H,21,23) INCHIAUX=OXLQHEGEAQYFBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110884 SCANS=8450 72.375954 3471.0 92.377068 4044.0 104.286362 3453.0 136.955017 3229.0 160.037262 4985.0 203.03154 8104.0 246.111816 47900.0 340.078796 88529.0 354.09787 7504.0 355.10199 343775.0 358.090607 4270.0 396.130768 7816.0 397.112732 58201.0 398.121857 40813.0 413.108154 34590.0 428.130798 10496037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110885 PEPMASS=404.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-methoxy-4-[(3,4,5-trimethoxyphenyl)carbonylamino]phenoxy}acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H23NO8/c1-24-15-10-13(6-7-14(15)29-11-18(22)27-4)21-20(23)12-8-16(25-2)19(28-5)17(9-12)26-3/h6-10H,11H2,1-5H3,(H,21,23) INCHIAUX=OXLQHEGEAQYFBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110885 SCANS=8451 66.749924 4005.0 74.07457 2610.0 123.008324 12604.0 162.019623 6706.0 174.019165 5122.0 177.042236 3807.0 178.05043 3897.0 209.274399 4002.0 209.29332 4929.0 243.022186 3177.0 245.068497 4565.0 258.041687 15314.0 273.065277 30005.0 285.064423 3111.0 286.035309 16505.0 288.087921 16288.0 301.058929 63419.0 316.082489 1009487.0 325.060852 4410.0 327.076508 2992.0 331.106171 1636602.0 340.080933 6819.0 342.099091 24437.0 357.0849 15204.0 372.108887 116302.0 373.116638 18743.0 374.124908 32245.0 380.74408 3299.0 389.111359 18180.0 404.134918 373120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110886 PEPMASS=450.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-methoxy-4-[(3,4,5-trimethoxyphenyl)carbonylamino]phenoxy}acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H23NO8/c1-24-15-10-13(6-7-14(15)29-11-18(22)27-4)21-20(23)12-8-16(25-2)19(28-5)17(9-12)26-3/h6-10H,11H2,1-5H3,(H,21,23) INCHIAUX=OXLQHEGEAQYFBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110886 SCANS=8452 66.746399 2878.0 82.402206 3420.0 91.042648 2327.0 101.522812 2210.0 104.290428 2879.0 118.664429 2646.0 140.713257 2432.0 208.491501 11341.0 249.46405 2520.0 301.058594 11458.0 312.654053 2534.0 314.237885 2395.0 316.082458 298199.0 331.10611 342654.0 342.099854 4578.0 345.862488 3513.0 357.087738 2527.0 372.108948 25311.0 373.115387 3242.0 374.128326 3282.0 404.134857 339095.0 412.342896 2424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110887 PEPMASS=418.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxo-2-(4-phenylcarbonyloxyphenyl)ethyl 2-(phenylcarbonylamino)acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN=C(O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C24H19NO6/c26-21(16-30-22(27)15-25-23(28)18-7-3-1-4-8-18)17-11-13-20(14-12-17)31-24(29)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28) INCHIAUX=UGTNSKAHSHIPMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110887 SCANS=8453 51.02356 9360.0 53.039131 15916.0 58.73748 3351.0 73.966667 4734.0 77.039352 30128.0 85.463989 3365.0 94.290283 3899.0 95.049171 17424.0 105.033607 5710581.0 107.04998 3652.0 124.048218 3468.0 134.060089 1758208.0 135.044983 4136.0 136.235947 5110.0 152.070389 47061.0 162.055008 6704060.0 187.292252 3612.0 208.758255 13845.0 222.91539 3247.0 224.406342 3649.0 257.080841 69826.0 296.091217 58956.0 390.585327 3702.0 400.118134 19023.0 418.128082 694589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110888 PEPMASS=440.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxo-2-(4-phenylcarbonyloxyphenyl)ethyl 2-(phenylcarbonylamino)acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN=C(O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C24H19NO6/c26-21(16-30-22(27)15-25-23(28)18-7-3-1-4-8-18)17-11-13-20(14-12-17)31-24(29)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28) INCHIAUX=UGTNSKAHSHIPMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110888 SCANS=8454 50.4618 2737.0 57.142719 2829.0 57.818352 4022.0 72.239326 3666.0 84.679443 3214.0 89.5243 2822.0 90.482597 3258.0 99.584557 3846.0 104.312714 3289.0 158.096558 5828.0 162.568817 3598.0 184.036942 8123.0 267.575378 3370.0 274.41803 3760.0 342.992096 4775.0 437.734985 4650.0 440.110229 9888514.0 442.504791 4708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110889 PEPMASS=462.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-oxo-2-(4-phenylcarbonyloxyphenyl)ethyl 2-(phenylcarbonylamino)acetate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN=C(O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C24H19NO6/c26-21(16-30-22(27)15-25-23(28)18-7-3-1-4-8-18)17-11-13-20(14-12-17)31-24(29)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28) INCHIAUX=UGTNSKAHSHIPMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110889 SCANS=8455 59.43359 2424.0 75.551407 2387.0 78.020203 2660.0 83.768578 3122.0 93.034157 2791.0 99.390907 2494.0 101.398643 2819.0 116.050598 2636.0 131.695526 2448.0 134.062057 3420.0 149.024506 76623.0 151.04068 3085.0 160.040665 156206.0 178.05159 15107.0 189.748535 2394.0 210.176575 5497.0 245.161499 2726.0 255.066498 222362.0 312.088043 67709.0 416.116455 6062.0 461.98941 2952.0 462.142181 6141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110890 PEPMASS=416.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-oxo-2-(4-phenylcarbonyloxyphenyl)ethyl 2-(phenylcarbonylamino)acetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN=C(O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C24H19NO6/c26-21(16-30-22(27)15-25-23(28)18-7-3-1-4-8-18)17-11-13-20(14-12-17)31-24(29)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28) INCHIAUX=UGTNSKAHSHIPMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110890 SCANS=8456 66.756233 2855.0 78.004082 2315.0 82.412483 3478.0 93.034492 19645.0 108.021431 10400.0 115.385979 3221.0 116.050682 23179.0 120.045563 38723.0 121.029503 22960.0 134.051071 2414.0 134.061279 45595.0 148.039825 4464.0 149.02449 203472.0 150.031342 3793.0 159.512955 2575.0 160.040573 494689.0 178.051102 94398.0 182.021973 10369.0 197.06076 27841.0 209.059952 10206.0 211.201157 3013.0 227.07164 4458.0 237.055969 11115.0 239.071503 17006.0 241.050247 15111.0 255.066574 702201.0 267.066925 32115.0 273.622162 3408.0 283.058655 2886.0 295.061768 11410.0 416.114227 447518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110891 PEPMASS=383.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=RZFIXPBHLZLWBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110891 SCANS=8457 50.65155 2377.0 70.806419 2529.0 73.945831 3037.0 89.038803 4513.0 94.602638 2723.0 109.764809 3294.0 118.641869 3221.0 125.015213 1412800.0 136.201218 3141.0 166.041443 3256.0 257.048676 92242.0 258.056854 69103.0 271.059845 2662.0 336.89389 3072.0 358.494446 3107.0 383.072083 2057915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110892 PEPMASS=405.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=RZFIXPBHLZLWBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110892 SCANS=8458 64.914658 2576.0 92.369873 4369.0 100.43457 2435.0 118.643066 2814.0 121.431992 2575.0 125.015198 3974.0 127.011963 14167.0 128.755417 2478.0 157.957199 3198.0 183.738037 2847.0 184.379593 2685.0 210.089752 2845.0 279.029907 62779.0 280.03833 105968.0 280.071167 5295.0 345.204468 6323.0 388.8638 2969.0 405.053955 2071379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110893 PEPMASS=381.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=RZFIXPBHLZLWBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110893 SCANS=8459 57.975151 12607.0 85.487999 2285.0 85.83976 2391.0 92.389687 3379.0 100.017479 2292.0 104.300613 3644.0 118.671494 2834.0 118.992142 3292.0 119.137367 2364.0 133.831039 2541.0 136.233246 2863.0 155.061523 32984.0 168.989075 10264.0 180.988953 5041.0 197.059509 12689.0 209.234207 4708.0 225.078461 74120.0 225.707382 2775.0 230.847748 2553.0 230.984985 3023.0 255.035309 32492.0 256.042725 460453.0 266.983704 3564.0 294.980988 15955.0 315.333923 3131.0 316.982483 4020.0 332.976654 5171.0 340.982513 16555.0 360.973267 18719.0 380.97757 125649.0 381.05777 301937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110894 PEPMASS=400.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methyl-4-(phenylcarbonyl)phenyl 2-(1,3-dioxobenzo[c]azolin-2-yl)acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C24H17NO5/c1-15-13-17(22(27)16-7-3-2-4-8-16)11-12-20(15)30-21(26)14-25-23(28)18-9-5-6-10-19(18)24(25)29/h2-13H,14H2,1H3 INCHIAUX=HBROCPBZDYPRER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110894 SCANS=8460 53.03891 5287.0 56.129269 2928.0 67.759369 3674.0 69.425858 3304.0 74.699364 3295.0 74.775063 3003.0 76.031441 3702.0 77.035133 3897.0 77.039513 16809.0 79.224419 3865.0 82.387466 3653.0 92.367683 3261.0 94.207611 2914.0 95.049583 3946.0 104.026543 3835.0 104.278374 4244.0 105.033508 1523163.0 133.028412 21896.0 135.043961 247082.0 157.955307 3559.0 160.039261 4787891.0 178.04985 14402.0 188.034241 175962.0 213.090866 4211196.0 225.091476 5143.0 372.12265 21646.0 400.117493 1832869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110895 PEPMASS=120.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-1-phenylethanol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)c1ccccc1 INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110895 SCANS=8461 53.039688 84741.0 75.678864 74551.0 77.039223 81881.0 79.055038 74909.0 79.667549 72811.0 91.05471 1157393.0 92.364937 129386.0 93.070396 3966327.0 93.291527 73603.0 94.066063 70957.0 103.054672 13246875.0 118.065582 120933.0 118.638908 90605.0 120.081062 49035660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110896 PEPMASS=138.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-1-phenylethanol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)c1ccccc1 INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110896 SCANS=8462 66.490013 4631.0 66.733887 6327.0 72.983292 4319.0 73.945267 5129.0 84.141457 5393.0 103.054993 10205.0 120.080994 276426.0 138.017136 7260.0 138.055145 5981.0 154.999802 4795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110897 PEPMASS=411.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024783 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZJMLELXRQUXRIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110897 SCANS=8463 50.979511 3016.0 63.13929 2767.0 79.05455 12821.0 87.533989 2854.0 91.05426 3886.0 107.049042 84259.0 108.056679 4154.0 109.065102 3207.0 117.069817 7110.0 124.052017 19153.0 131.08551 11545.0 133.028275 3850.0 133.064163 10916.0 135.043961 33233.0 136.05191 13840.0 139.075348 91058.0 141.069489 3320.0 145.064606 19797.0 148.051727 11419.0 149.022827 23636.0 149.059799 3942.0 151.075409 83770.0 153.054626 3968.0 155.071411 9184.0 155.085022 4704.0 159.044296 51665.0 159.080826 19204.0 161.060089 15547.0 162.067474 20015.0 163.039108 13942.0 165.054596 6128.0 165.068954 3266.0 165.091187 18080.0 167.033981 14911.0 167.070297 99434.0 169.064667 14521.0 173.059784 67261.0 175.039307 4391.0 176.047073 5774.0 177.054413 27771.0 177.091476 3999.0 178.061844 15643.0 179.070236 845849.0 181.049362 13216.0 183.080536 16747.0 187.038696 11980.0 187.075287 99507.0 189.054611 7193.0 191.07019 178208.0 192.078049 251884.0 193.085373 55469.0 198.067993 16548.0 199.075989 6492.0 201.054642 303895.0 201.090546 25578.0 205.086411 29427.0 211.075241 118349.0 212.083328 3183.0 213.089951 4652.0 215.070023 86475.0 219.065155 193004.0 220.073853 5129.0 227.070358 18392.0 229.085861 204569.0 237.075058 13857.0 239.070282 19391.0 257.080322 33001.0 313.107117 7386.0 317.080566 3257.0 341.102051 53952.0 347.128632 4608.0 355.115631 12737.0 365.138123 47808.0 375.122864 3507.0 383.146179 22509.0 393.132843 229002.0 396.12085 4671.0 411.143494 2673199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110898 PEPMASS=433.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024783 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZJMLELXRQUXRIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110898 SCANS=8464 73.950363 3468.0 104.282677 3089.0 136.203949 3038.0 157.970779 3610.0 183.670105 2983.0 197.933197 3089.0 418.102295 10226.0 433.125458 3817200.0 435.46875 3616.0 451.133759 3812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110899 PEPMASS=409.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024783 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZJMLELXRQUXRIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110899 SCANS=8465 51.97591 2325.0 66.752136 2912.0 69.036758 2224.0 98.186317 2153.0 105.910744 2295.0 114.66037 2456.0 118.667664 2911.0 119.944473 2886.0 145.06572 2621.0 159.046249 2644.0 161.024612 97317.0 163.003616 2567.0 163.076813 3448.0 173.061157 3876.0 175.040619 2875.0 176.048416 26709.0 187.040237 4093.0 189.056274 5701.0 191.07196 10939.0 217.050018 25395.0 218.059875 4136.0 235.061951 3595.0 290.884949 3528.0 311.054291 3239.0 322.049774 3189.0 323.056915 4551.0 325.069183 3239.0 337.07193 18686.0 351.088562 12445.0 361.072021 5880.0 376.094727 3863.0 379.08197 44664.0 391.118744 3236.0 394.106476 49989.0 408.900391 5556.0 409.129974 592435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110900 PEPMASS=194.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxyhippuric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1O INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110900 SCANS=8466 74.02433 22650.0 76.673492 2482.0 90.567978 3027.0 91.931328 3508.0 93.034508 645284.0 100.003967 48195.0 121.029099 13243.0 123.04493 3813.0 136.040894 3356.0 137.024078 27386.0 148.040009 12491.0 150.055954 2236444.0 157.974945 2735.0 176.034378 3080.0 181.037521 10098.0 194.045731 889060.0 210.089355 2603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110901 PEPMASS=196.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxyhippuric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1O INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110901 SCANS=8467 50.469761 2724.0 51.837051 2409.0 51.940331 5185.0 56.965221 3318.0 65.039078 4557.0 66.744438 2610.0 67.136673 2525.0 67.93528 4343.0 72.937347 14789.0 72.960114 6412.0 74.031273 2403.0 76.039757 3565.0 83.929916 44259.0 84.937843 6312.0 85.94574 3261.0 90.947441 4869.0 101.940193 16364.0 102.948257 25769.0 113.940369 14735.0 113.963593 131827.0 113.986259 17291.0 117.935333 20062.0 118.942902 41148.0 119.950943 39977.0 121.028328 3791902.0 124.272079 2752.0 125.964027 98871.0 128.95108 3656.0 131.950912 52347.0 131.961304 3847.0 131.963364 3688.0 131.974197 53002.0 131.996338 22178.0 139.038788 19362.0 140.950851 32050.0 141.958801 4625.0 142.966995 17241.0 143.974518 31850.0 146.973785 5714.0 149.961365 48877.0 150.007111 95699.0 150.055023 5062.0 153.959183 6373.0 154.966888 34480.0 154.990417 12375.0 155.974594 12881.0 166.990555 3463.0 167.971176 5955.0 168.017776 27349.0 172.977234 132457.0 173.022919 19682.0 177.365433 2605.0 178.049744 4428.0 178.991196 11491.0 179.14389 10288.0 181.804688 2613.0 190.986786 18213.0 195.993332 11558.0 196.060211 71814.0 334.671906 2988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110902 PEPMASS=389.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxyhippuric acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1O INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110902 SCANS=8468 50.090229 2051.0 73.965027 2336.0 93.034477 17532.0 96.943169 2610.0 101.223351 2434.0 118.666992 2529.0 150.056152 91675.0 174.957779 3111.0 194.045837 323401.0 229.732376 2286.0 270.228241 2431.0 380.053955 2833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110903 PEPMASS=498.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C28H27N3O3/c1-18-13-19(2)27(20(3)14-18)30-25(32)17-31-24-12-8-7-11-22(24)23(15-26(31)33)28(34)29-16-21-9-5-4-6-10-21/h4-15H,16-17H2,1-3H3,(H,29,34)(H,30,32) INCHIAUX=FGSVYYREXDSLJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110903 SCANS=8469 66.75264 3161.0 88.524818 3102.0 92.391548 3804.0 102.034431 2610.0 116.050613 6620.0 128.050873 21038.0 129.004013 2539.0 130.066177 14007.0 132.045059 5193.0 142.066833 3960.0 143.060944 3557.0 144.045532 317561.0 148.293259 3243.0 156.069565 11541.0 158.048294 33079.0 158.061462 49321.0 159.06897 5195.0 160.040375 16645.0 169.077133 4700.0 176.071533 14488.0 184.041183 4007.0 191.057724 3038.0 245.109451 5497.0 247.124084 162794.0 247.152283 6310.0 261.10321 38122.0 263.118652 14169.0 277.098145 17498.0 291.114227 35652.0 293.092926 5784.0 319.144989 68326.0 323.103546 103869.0 351.133057 4809.0 382.688599 2867.0 452.198151 1478550.0 498.205933 23994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110904 PEPMASS=454.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C28H27N3O3/c1-18-13-19(2)27(20(3)14-18)30-25(32)17-31-24-12-8-7-11-22(24)23(15-26(31)33)28(34)29-16-21-9-5-4-6-10-21/h4-15H,16-17H2,1-3H3,(H,29,34)(H,30,32) INCHIAUX=FGSVYYREXDSLJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110904 SCANS=8470 61.713711 3091.0 65.038857 4382.0 79.035622 3321.0 82.028992 13288.0 91.054413 1237509.0 104.276543 3744.0 132.406601 2934.0 158.060226 7118.0 180.080719 62885.0 186.054489 4210.0 190.406784 3480.0 199.050354 18538.0 204.080963 4438.0 206.059586 7297.0 218.09642 154367.0 232.075806 13864.0 233.107162 44900.0 248.107254 4885.0 261.102295 39922.0 264.020782 3754.0 279.112091 64525.0 291.112427 972372.0 319.107391 4810293.0 332.138519 51314.0 454.209045 5053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110905 PEPMASS=452.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C28H27N3O3/c1-18-13-19(2)27(20(3)14-18)30-25(32)17-31-24-12-8-7-11-22(24)23(15-26(31)33)28(34)29-16-21-9-5-4-6-10-21/h4-15H,16-17H2,1-3H3,(H,29,34)(H,30,32) INCHIAUX=FGSVYYREXDSLJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110905 SCANS=8471 69.111748 3581.0 71.814232 3454.0 75.189743 3580.0 79.900192 3046.0 81.923347 3491.0 92.050552 16237.0 92.386093 3787.0 102.03508 7077.0 104.050636 13796.0 104.296883 3947.0 112.985611 5919.0 115.05555 6410.0 116.050613 64623.0 118.029648 12294.0 128.050461 100954.0 130.066147 97729.0 132.045547 44002.0 134.097763 13980.0 142.066422 33736.0 143.061417 24318.0 144.045563 1640626.0 145.077667 6293.0 148.077118 8100.0 156.069244 38297.0 157.984146 4065.0 158.048462 121186.0 158.061508 233872.0 159.069016 41281.0 160.040497 100854.0 160.076019 3517.0 169.07724 28211.0 172.040756 17227.0 174.093307 4781.0 176.072021 52943.0 184.039948 31420.0 186.055862 27765.0 187.051285 14707.0 191.05957 28892.0 200.059219 3892.0 202.051498 7357.0 209.253448 5891.0 220.091827 3774.0 231.093536 6047.0 232.099548 5108.0 245.107498 34803.0 247.124313 899719.0 248.109253 6815.0 248.960342 4095.0 249.104156 27395.0 261.103394 159106.0 261.135193 5404.0 263.119354 89934.0 276.092163 4913.0 277.098602 142181.0 279.114777 15182.0 291.114166 302261.0 293.093811 47361.0 317.094086 20779.0 319.111359 8435.0 319.145294 658565.0 323.103912 898930.0 333.122375 13035.0 335.105072 15893.0 350.125732 7190.0 351.134521 89907.0 363.138367 6318.0 409.190277 4651.0 452.198517 4212407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110906 PEPMASS=476.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C28H27N3O3/c1-18-13-19(2)27(20(3)14-18)30-25(32)17-31-24-12-8-7-11-22(24)23(15-26(31)33)28(34)29-16-21-9-5-4-6-10-21/h4-15H,16-17H2,1-3H3,(H,29,34)(H,30,32) INCHIAUX=FGSVYYREXDSLJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110906 SCANS=8472 51.496368 4178.0 55.858791 3194.0 91.054413 45536.0 109.696381 3538.0 130.02771 3929.0 262.902405 4490.0 268.18222 4223.0 276.090637 4481.0 291.114197 7043.0 319.108673 21089.0 341.090424 8209.0 436.196045 13190.0 458.186798 6548.0 476.194122 12936347.0 476.688843 40638.0 478.889465 6302.0 483.150055 5269.0 494.204376 7859.0 498.177216 6168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110907 PEPMASS=315.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3R)-2-[(tert-butyl)oxycarbonyl]-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O INCHI=InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m1/s1 INCHIAUX=FHEPEWKHTOVVAT-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110907 SCANS=8473 57.033958 2669.0 68.995209 11690.0 73.065361 20399.0 86.024612 2976.0 92.050034 3331.0 92.384567 2879.0 99.254677 2764.0 100.367371 2306.0 112.0037 13752.0 112.985321 48073.0 116.050377 2770.0 129.065445 2612.0 142.06665 19974.0 154.066254 375509.0 158.061142 5102.0 160.040131 4780.0 167.061218 36457.0 169.076889 43245.0 170.061584 18441.0 170.084869 5308.0 171.092499 9567.0 178.949097 4274.0 183.056488 38509.0 185.071457 4591.0 186.05632 3436.0 197.072052 370863.0 198.056076 435153.0 199.294022 2391.0 200.880936 3119.0 201.06694 3843.0 211.051025 28830.0 213.043045 4495.0 215.082413 51110.0 227.04425 2942.0 228.988846 3459.0 230.04631 4156.0 241.061859 1149818.0 255.041458 34051.0 271.145508 13974.0 294.982025 12253.0 314.968994 57105.0 315.134979 578810.0 348.753235 3000.0 463.769592 3771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110908 PEPMASS=631.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3R)-2-[(tert-butyl)oxycarbonyl]-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O INCHI=InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m1/s1 INCHIAUX=FHEPEWKHTOVVAT-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110908 SCANS=8474 65.714256 3183.0 69.312088 3117.0 73.065689 14936.0 73.957947 3031.0 92.379784 3285.0 95.901352 3098.0 118.659981 3947.0 121.419113 3128.0 142.066162 13756.0 144.678665 3009.0 154.066147 295969.0 154.32341 3219.0 157.971664 3693.0 160.040543 3285.0 166.413498 3036.0 167.061157 24299.0 169.07666 29949.0 170.060913 7350.0 170.085724 3859.0 183.056229 15220.0 197.07196 251504.0 198.055969 255172.0 200.564163 3816.0 209.265884 5541.0 211.051941 16245.0 215.082367 28549.0 241.061752 546442.0 255.041595 16020.0 315.134979 1842506.0 435.897919 3936.0 453.06958 3250.0 587.756714 4033.0 631.273376 12397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110909 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=coumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2ccccc2o1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110909 SCANS=8475 53.039162 5148.0 64.927567 6343.0 69.600487 2663.0 71.777603 2538.0 73.940018 3018.0 78.60778 2673.0 83.366333 2431.0 91.054337 371722.0 92.362419 3859.0 94.801453 2885.0 95.049507 4240.0 97.007942 4218.0 102.046692 4781.0 103.054192 1606645.0 119.048958 23065.0 123.964417 41235.0 124.014816 135822.0 137.011765 13541.0 142.025375 14136.0 143.565094 2535.0 144.080902 3828.0 146.583221 3940.0 147.044006 5027577.0 155.022125 5829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110910 PEPMASS=667.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=syrosingopine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC INCHI=InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1 INCHIAUX=ZCDNRPPFBQDQHR-SSYATKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110910 SCANS=8476 56.04974 23400.0 65.038742 11868.0 68.049789 8024.0 69.033661 8066.0 70.065277 29900.0 71.049423 37188.0 73.925392 5336.0 74.135323 22643.0 75.04438 12227.0 80.049599 24365.0 82.065277 6758.0 85.028526 11318.0 86.650948 5012.0 87.043549 5555.0 88.712044 4874.0 91.054413 38729.0 93.069649 6850.0 94.065201 84737.0 97.028061 7076.0 97.06485 18226.0 101.058937 6952.0 102.082657 4419.0 103.05423 5881.0 105.069557 24903.0 106.065163 39782.0 108.08049 35476.0 109.064491 22184.0 110.035637 7925.0 111.044029 91948.0 115.053932 24755.0 117.059067 4366.0 117.069504 12179.0 118.06488 31327.0 118.657463 5800.0 120.08065 73098.0 120.569313 5520.0 121.064743 19996.0 123.080223 23780.0 124.07534 6121.0 125.059502 7491.0 126.091408 7344.0 129.069626 9751.0 130.064911 30062.0 131.048691 6699.0 131.072784 48165.0 131.085388 35173.0 132.080582 103623.0 133.065018 9150.0 135.044037 7343.0 135.08078 9269.0 136.0755 10399.0 136.209763 7429.0 137.059189 8081.0 142.025894 31242.0 142.065445 17795.0 143.049728 10960.0 143.072784 50681.0 144.080673 86151.0 145.064957 5344.0 145.088684 23126.0 146.06076 9710.0 146.096146 6513.0 147.06842 6428.0 147.080185 50045.0 148.075592 129347.0 149.059448 34803.0 150.090561 9206.0 155.047638 7438.0 155.069641 6106.0 158.059418 26119.0 159.067627 179958.0 159.080231 10566.0 160.075455 213442.0 160.090073 8038.0 161.059509 19211.0 161.083267 81341.0 162.090836 80881.0 163.075195 10234.0 164.071091 9516.0 164.106827 29427.0 166.086319 7474.0 167.070023 10303.0 169.085983 22472.0 171.064987 22953.0 172.075516 62825.0 173.08313 26390.0 174.091141 4368965.0 175.075333 43167.0 176.106613 70305.0 178.086227 56389.0 179.070236 12289.0 181.049225 2635481.0 184.075333 5975.0 185.083328 11429.0 186.091141 81927.0 187.07518 8580.0 187.099106 25894.0 188.106674 179309.0 189.101501 6950.0 190.08551 70507.0 192.101532 504792.0 193.086227 25447.0 198.09108 25794.0 199.099182 34810.0 200.10675 165076.0 201.101822 32170.0 204.101654 167531.0 206.117508 22834.0 207.101639 21604.0 209.080307 209003.0 210.090607 26630.0 210.112045 9424.0 211.09877 9177.0 212.107834 45177.0 213.102936 6329.0 214.108337 45024.0 215.116409 63484.0 222.112427 45353.0 224.106445 21493.0 224.127762 251627.0 225.114105 6153.0 226.086334 5332.0 226.123047 24315.0 227.116684 47577.0 228.125443 27126.0 229.133011 7743.0 234.090805 6522.0 236.10817 22750.0 236.127625 578728.0 237.111755 16595.0 238.122147 56298.0 238.145844 7065.0 242.116211 7999.0 248.106384 21590.0 249.113983 21279.0 250.122086 27633.0 251.11496 16047.0 252.134811 8880.0 253.069763 110576.0 253.134033 31702.0 254.137909 30013.0 260.106293 11893.0 261.114166 11703.0 262.092194 5296.0 262.122406 44679.0 263.131348 6578.0 264.139587 8488.0 265.132507 39059.0 266.140594 23081.0 273.112183 5861.0 274.122284 30653.0 275.129669 21372.0 276.138306 88304.0 277.144928 12811.0 281.163422 6155.0 288.137177 82918.0 289.144867 12759.0 290.115784 39104.0 297.135254 7448.0 302.113739 8229.0 304.131958 70189.0 305.16452 29771.0 308.128174 7445.0 308.165009 11803.0 316.133026 35540.0 322.106598 7920.0 322.143951 35703.0 333.161774 53495.0 334.141266 11184.0 336.158508 183291.0 337.190063 20520.0 338.103577 6458.0 347.175659 8718.0 348.158539 73285.0 349.154755 6314.0 350.163239 26739.0 354.173706 9135.0 365.185211 457570.0 366.168304 9722.0 368.183044 60573.0 380.182709 30718.0 381.178711 10474.0 382.18573 12069.0 395.196136 8385.0 397.211243 1493220.0 413.206421 9315.0 434.179108 26324.0 460.159851 27667.0 462.176514 7861.0 492.187744 43036.0 494.201385 146019.0 506.200775 600545.0 595.260681 7500.0 635.257263 98211.0 638.261414 9815.0 650.258728 23876.0 652.264954 39085.0 662.85614 12273.0 667.28479 17487290.0 671.861633 7211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110911 PEPMASS=711.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=syrosingopine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC INCHI=InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1 INCHIAUX=ZCDNRPPFBQDQHR-SSYATKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110911 SCANS=8477 50.478889 3395.0 56.38435 2811.0 58.977119 2569.0 61.581261 2946.0 71.635529 2640.0 71.670197 3121.0 89.023903 15602.0 89.44043 3177.0 123.009041 3906.0 128.878738 2931.0 136.23732 3421.0 153.019577 3681.0 153.055496 24811.0 166.998352 5813.0 181.012772 3203.0 183.031113 3466.0 183.208557 3068.0 195.029846 32049.0 228.416824 3113.0 239.020737 3590.0 269.06665 24606.0 380.172729 5448.0 509.009155 3044.0 593.249451 7015.0 621.277161 4221.0 636.964417 3452.0 650.253906 4811.0 665.271912 737251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110912 PEPMASS=689.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=syrosingopine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC INCHI=InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1 INCHIAUX=ZCDNRPPFBQDQHR-SSYATKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110912 SCANS=8478 62.124199 3156.0 62.600761 3405.0 65.749168 3005.0 138.186218 3758.0 174.090805 6415.0 201.167511 4014.0 203.031464 5480.0 227.118103 4420.0 259.823608 3593.0 293.062256 27731.0 305.167938 3802.0 333.158051 40490.0 355.142303 15807.0 365.185364 114495.0 387.166687 55007.0 393.116608 17699.0 397.210541 12134.0 419.193817 34515.0 515.103394 4016.0 616.423828 3809.0 625.218872 19683.0 657.240295 496588.0 689.266663 2155880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110913 PEPMASS=665.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=syrosingopine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC INCHI=InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1 INCHIAUX=ZCDNRPPFBQDQHR-SSYATKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110913 SCANS=8479 51.55022 3326.0 65.002831 4489.0 68.997887 3588.0 81.034111 4370.0 82.415817 3504.0 89.02417 85524.0 90.426697 3666.0 92.396797 4585.0 95.013557 5457.0 95.585083 3649.0 99.309914 3712.0 104.308578 4266.0 112.987556 3665.0 118.681198 3514.0 121.029228 30558.0 123.008652 41739.0 124.016602 4281.0 136.987579 6669.0 137.024292 25622.0 138.031158 3425.0 139.003311 27486.0 139.039841 5104.0 151.039795 7444.0 153.018967 16868.0 153.055542 152643.0 155.034882 6397.0 165.019287 4753.0 166.998642 38313.0 167.034286 5547.0 168.005798 7318.0 181.014389 26691.0 182.022079 6827.0 182.46579 3479.0 183.02977 20155.0 195.029526 184804.0 198.080444 4854.0 209.009399 26387.0 211.025299 19194.0 239.018188 23907.0 240.02623 4940.0 255.050949 23166.0 269.066528 156386.0 322.137299 4090.0 363.172394 6104.0 380.173523 49731.0 395.193848 5685.0 397.131165 3580.0 555.175659 14600.0 563.210144 5891.0 575.238708 28391.0 577.219727 18410.0 578.225891 15802.0 592.242371 19951.0 593.250977 115046.0 606.258118 6340.0 621.279602 62635.0 650.246948 78528.0 665.272095 3113656.0 666.275146 5486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110914 PEPMASS=508.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-35-25-14-19(8-11-23(25)32)27-26(29(34)36-15-16(2)3)17(4)31-22-12-20(13-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,14,16,20,27,31-32H,5,12-13,15H2,1-4H3 INCHIAUX=FIQHTMZZRQPVHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110914 SCANS=8480 66.072319 2702.0 67.450394 3104.0 78.926643 2379.0 83.013786 3207.0 91.01899 2633.0 92.080818 2776.0 92.385773 3720.0 95.013962 5544.0 104.294243 4518.0 108.021469 6498.0 109.029617 29054.0 111.008591 6814.0 123.009087 3495.0 124.016777 22392.0 137.060776 16743.0 149.047836 3061.0 206.118027 23622.0 208.948853 3254.0 208.968414 5730.0 235.926041 13319.0 256.999786 3067.0 258.113495 17929.0 270.06958 13722.0 303.221039 3219.0 312.125183 16949.0 355.099243 5803.0 355.444183 3665.0 360.078674 3495.0 370.121948 52244.0 376.073944 18393.0 378.09021 113895.0 390.053314 4540.0 404.070007 12127.0 405.079254 4455.0 434.11792 3951.0 448.135925 3030.0 450.14505 3677.0 450.49118 3051.0 464.125824 15110.0 479.152344 11235.0 508.189728 1398486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110915 PEPMASS=510.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-35-25-14-19(8-11-23(25)32)27-26(29(34)36-15-16(2)3)17(4)31-22-12-20(13-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,14,16,20,27,31-32H,5,12-13,15H2,1-4H3 INCHIAUX=FIQHTMZZRQPVHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110915 SCANS=8481 57.002121 2533.0 62.43121 2775.0 62.77874 2682.0 89.592758 2737.0 90.976723 3724.0 120.609848 2976.0 130.030457 2843.0 134.691925 3438.0 143.371002 3945.0 152.705048 2836.0 153.224854 3215.0 175.124176 2583.0 178.049652 80789.0 204.065186 13470.0 281.734924 3072.0 316.072876 1131434.0 372.135468 1970649.0 510.198212 5773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110916 PEPMASS=532.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-35-25-14-19(8-11-23(25)32)27-26(29(34)36-15-16(2)3)17(4)31-22-12-20(13-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,14,16,20,27,31-32H,5,12-13,15H2,1-4H3 INCHIAUX=FIQHTMZZRQPVHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110916 SCANS=8482 50.292759 3050.0 92.374283 4489.0 136.208557 3519.0 151.291275 3934.0 294.065552 6096.0 299.274902 3036.0 338.054321 4430.0 497.794617 3176.0 503.150055 5558.0 532.185791 6132635.0 550.197144 20761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110917 PEPMASS=554.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-35-25-14-19(8-11-23(25)32)27-26(29(34)36-15-16(2)3)17(4)31-22-12-20(13-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,14,16,20,27,31-32H,5,12-13,15H2,1-4H3 INCHIAUX=FIQHTMZZRQPVHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110917 SCANS=8483 57.90979 2077.0 63.834419 2531.0 64.088943 2430.0 77.334229 2672.0 136.216339 2497.0 207.710785 17920.0 303.259521 3341.0 307.7948 2636.0 378.089539 4859.0 474.776184 2881.0 508.188751 96175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110918 PEPMASS=510.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-p entahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,25,30H,6,11-12H2,1-5H3 INCHIAUX=FNOWZTMNFWPNII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110918 SCANS=8484 55.034031 2804.0 58.282921 3538.0 70.371262 2921.0 81.034698 5950.0 92.39669 2870.0 96.993393 3725.0 97.029617 7094.0 104.300392 3557.0 104.408203 3195.0 109.029472 7215.0 110.0009 13337.0 120.993088 3133.0 123.008247 5377.0 124.987137 4435.0 125.02449 20943.0 125.995796 25171.0 137.024536 62648.0 137.9953 25402.0 139.003082 5447.0 141.019775 15307.0 149.047989 14094.0 151.457291 3760.0 153.019287 50500.0 153.055786 28336.0 153.990479 13946.0 155.034653 6861.0 158.06192 4532.0 168.042648 18263.0 178.087418 65788.0 179.013245 3257.0 181.03894 3902.0 185.426071 3555.0 212.123276 4374.0 230.08197 64969.0 231.386124 3382.0 252.057816 13024.0 268.05542 4096.0 270.069427 70062.0 272.049683 5784.0 272.084045 11822.0 298.105408 3660.0 310.066864 4017.0 314.059143 11168.0 314.100128 4859.0 322.006317 9737.0 327.0672 54575.0 328.118683 37352.0 329.126831 4694.0 342.090332 207752.0 344.145447 3795.0 374.059418 4395.0 382.067291 3822.0 388.713867 4134.0 390.088989 14345.0 391.061554 28308.0 392.070587 33232.0 397.52301 3271.0 402.053406 5491.0 404.071259 3941.0 406.085724 101791.0 407.093048 70689.0 419.057892 12534.0 420.101685 16815.0 421.110168 4025.0 422.116699 80345.0 434.080414 46919.0 435.091034 3737.0 448.095184 13329.0 449.102661 23502.0 450.112946 4727.0 464.128693 38537.0 465.098816 16792.0 480.122284 72460.0 495.147369 42731.0 510.169312 3724169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110919 PEPMASS=512.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-p entahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,25,30H,6,11-12H2,1-5H3 INCHIAUX=FNOWZTMNFWPNII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110919 SCANS=8485 63.942429 2731.0 73.606689 3503.0 73.947723 3758.0 93.545502 3112.0 104.279243 3669.0 112.075813 25729.0 150.055084 4052.0 178.049988 103718.0 178.066391 4394.0 178.086792 7141.0 204.065765 15253.0 229.074097 4316.0 244.09697 14753.0 285.091644 3428.0 298.062164 25446.0 311.619476 2975.0 316.073364 921387.0 324.02243 58116.0 344.104706 2594673.0 350.963257 3204.0 378.033966 11571.0 436.092499 5865.0 466.141602 73600.0 494.113892 12878.0 512.125732 266692.0 515.182434 3255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110920 PEPMASS=534.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-p entahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,25,30H,6,11-12H2,1-5H3 INCHIAUX=FNOWZTMNFWPNII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110920 SCANS=8486 62.461609 3001.0 64.3246 2915.0 65.147797 2951.0 92.371063 4029.0 136.204803 3756.0 177.62944 3250.0 203.943436 3263.0 249.26593 3163.0 486.436432 4377.0 504.117706 4870.0 519.142456 22068.0 534.165527 6743441.0 552.178467 33370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110921 PEPMASS=556.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-p entahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,25,30H,6,11-12H2,1-5H3 INCHIAUX=FNOWZTMNFWPNII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110921 SCANS=8487 57.031811 2155.0 57.988491 2522.0 76.327721 2487.0 93.417084 2580.0 94.620506 2610.0 98.338692 2644.0 103.535744 2450.0 124.154839 2434.0 164.709991 2801.0 181.33696 2427.0 207.615097 17729.0 243.245422 2660.0 303.222412 4315.0 322.005493 3144.0 328.746277 2651.0 342.091248 5354.0 492.103363 11379.0 493.43277 3020.0 510.089844 4262.0 510.1698 101365.0 558.887085 3226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110922 PEPMASS=324.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kenpaullone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1 INCHI=InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20) INCHIAUX=QQUXFYAWXPMDOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110922 SCANS=8488 66.744987 3917.0 73.953987 2229.0 78.918602 150944.0 78.92382 5047.0 79.289597 2339.0 80.107597 2666.0 86.146767 2724.0 104.286537 3659.0 115.246986 2500.0 120.222816 2596.0 143.314453 2352.0 233.520035 2451.0 238.901611 4001.0 256.912506 19746.0 281.992889 22190.0 294.98761 72060.0 297.00351 34046.0 306.986603 3083.0 309.975586 3777.0 319.322174 2496.0 324.998291 1978997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110923 PEPMASS=327.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kenpaullone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1 INCHI=InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20) INCHIAUX=QQUXFYAWXPMDOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110923 SCANS=8489 51.660549 3303.0 69.919899 3213.0 92.372093 3341.0 98.984047 44974.0 137.465988 3377.0 174.992218 21370.0 204.081238 23838.0 207.863068 3218.0 218.085648 5575.0 219.091537 1096161.0 220.099396 529797.0 220.124252 7810.0 229.078857 5586.0 230.083633 101160.0 231.06749 5553.0 247.086426 1339681.0 248.094208 5696431.0 251.001465 4523.0 281.990631 38529.0 283.994476 7602.0 297.003204 32196.0 298.00705 6500.0 299.017578 788894.0 309.001709 220604.0 326.001373 14598.0 327.012421 5268260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110924 PEPMASS=360.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kenpaullone CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1 INCHI=InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20) INCHIAUX=QQUXFYAWXPMDOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110924 SCANS=8490 67.640617 2739.0 73.951889 2831.0 82.397636 3494.0 88.402328 2028.0 92.377167 3899.0 104.285744 2396.0 105.250053 2412.0 177.862579 2127.0 185.829315 2499.0 188.21106 2261.0 234.963974 2401.0 324.998077 456961.0 456.845795 2972.0 508.613892 2394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110925 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=baicalein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110925 SCANS=8491 65.002762 72740.0 67.018494 13588.0 73.956497 12117.0 79.018517 13489.0 92.380836 9665.0 95.013527 21920.0 104.292572 8328.0 112.167007 7409.0 121.362488 7891.0 123.008591 87653.0 123.351837 8634.0 128.316681 8378.0 136.988007 267560.0 139.003387 99905.0 141.071045 177441.0 143.050064 50439.0 145.029144 49339.0 149.99646 12301.0 151.054642 49653.0 153.070999 45159.0 155.050766 16988.0 157.065445 56919.0 164.982635 47408.0 166.998901 141194.0 167.050186 55436.0 169.066025 788562.0 171.045959 98337.0 171.081055 133527.0 173.061264 21950.0 177.990646 16600.0 179.050095 61013.0 180.057648 20527.0 181.066818 86863.0 183.044907 50467.0 185.060059 104690.0 187.076401 39355.0 195.045502 323817.0 196.052765 57228.0 197.061081 749917.0 199.040131 58501.0 200.881149 56775.0 201.056458 42417.0 207.044647 97659.0 213.056229 230791.0 222.030914 12830.0 223.040298 824175.0 224.048065 70623.0 225.056061 392776.0 226.028397 15424.0 227.033386 13655.0 239.03508 13594.0 240.042587 59595.0 241.05072 1031719.0 251.035202 1119054.0 252.041138 13559.0 266.989563 11513.0 267.892456 15527.0 268.038177 76289.0 269.045746 56945444.0 270.20694 15217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110926 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=baicalein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110926 SCANS=8492 62.081108 2712.0 65.535889 3009.0 103.054176 17278.0 104.282204 3878.0 105.033112 4433.0 123.007568 32634.0 169.01265 13939.0 225.054108 23052.0 253.049362 59857.0 269.907776 5699.0 270.050598 10753.0 271.059845 8125358.0 272.219025 3807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110927 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=baicalein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110927 SCANS=8493 53.042561 1931.0 54.268761 1925.0 62.24762 1971.0 73.956848 3040.0 78.000603 2057.0 92.383163 2597.0 104.292053 3154.0 169.065643 3260.0 185.413574 2368.0 194.28653 2237.0 195.045258 2671.0 197.060333 3063.0 200.88121 14855.0 209.276169 5031.0 209.296661 2826.0 223.040176 10201.0 225.05545 3019.0 241.050522 11418.0 251.035568 9614.0 269.045624 531024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110928 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=baicalein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110928 SCANS=8494 50.775711 2538.0 64.317558 2497.0 73.953682 3198.0 103.054039 3923.0 104.286751 3577.0 108.131081 2660.0 123.007477 10486.0 169.01297 4857.0 189.022781 2692.0 207.032639 9946.0 225.042191 38367.0 243.053375 22245.0 248.059601 12571.0 253.049042 22786.0 266.068604 3365.0 270.05011 2846.0 271.059601 3451737.0 272.218719 3457.0 279.348816 2780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110929 PEPMASS=277.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylpyrazolyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC INCHI=InChI=1S/C14H16N2O4/c1-9-5-6-16(15-9)14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3 INCHIAUX=OYKZCMONWDBMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110929 SCANS=8495 53.388569 2158.0 60.173489 2017.0 79.054573 5925.0 81.034172 2376.0 81.069939 3771.0 82.204147 2290.0 82.403503 2728.0 84.960068 5101.0 90.052528 2289.0 109.065048 4222.0 111.080658 2721.0 113.05941 2524.0 114.468803 2484.0 115.863647 2224.0 122.03598 2737.0 124.051872 5206.0 128.046021 2481.0 136.223511 2215.0 139.075089 24635.0 141.018173 2778.0 152.046951 20538.0 156.041794 10769.0 157.979385 2917.0 170.083664 4094.0 178.042328 3536.0 188.026169 16021.0 195.065231 1191595.0 203.036942 4008.0 205.052643 44828.0 212.94635 5032.0 230.956116 5374.0 231.032028 16759.0 249.042465 81572.0 277.073639 192303.0 277.140747 13170.0 277.17688 14481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110930 PEPMASS=299.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylpyrazolyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC INCHI=InChI=1S/C14H16N2O4/c1-9-5-6-16(15-9)14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3 INCHIAUX=OYKZCMONWDBMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110930 SCANS=8496 56.26849 2060.0 73.952263 2669.0 104.89164 2255.0 136.211899 2515.0 196.076721 2547.0 222.028519 2725.0 258.073486 3481.0 299.099976 945377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110931 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1OC INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ INCHIAUX=HJBWJAPEBGSQPR-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110931 SCANS=8497 56.45702 2765.0 61.011009 4732.0 73.940536 3274.0 75.257843 3048.0 77.039124 3489.0 79.054543 62695.0 81.033493 2806.0 84.959579 4634.0 91.054321 31557.0 92.062218 4807.0 102.046783 5012.0 103.054153 105790.0 104.269669 3842.0 105.033707 26049.0 105.069801 144261.0 105.077507 6084.0 105.963074 4760.0 107.049118 4831.0 113.963707 14607.0 115.054123 14661.0 117.070488 2992.0 118.041054 28493.0 119.049141 89111.0 120.057037 64532.0 121.064819 4081.0 130.04097 4563.0 131.049301 14303.0 132.0569 166994.0 133.028198 66037.0 133.064789 165583.0 135.080261 46473.0 137.059799 5588.0 145.064682 5569.0 145.468201 7232.0 146.036514 47029.0 147.043991 70738.0 148.051804 678437.0 149.954514 13156.0 151.038513 3636.0 159.044189 4380.0 160.051773 293778.0 161.05957 78336.0 163.075302 2731692.0 167.963425 5615.0 173.059891 3890.0 176.046768 404837.0 180.983109 3926.0 190.386032 6441.0 191.07016 7639837.0 191.757996 5843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110932 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1OC INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ INCHIAUX=HJBWJAPEBGSQPR-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110932 SCANS=8498 50.10931 3291.0 61.146469 2870.0 71.92926 3926.0 79.021408 4941.0 79.054413 21623.0 91.054161 18952.0 97.604584 3427.0 99.973007 3137.0 102.04673 5163.0 103.054169 46251.0 105.033699 6283.0 105.06282 5284.0 105.069946 87443.0 107.048523 4928.0 115.054131 5317.0 118.040947 6327.0 119.049057 32979.0 119.057442 4025.0 119.559479 3489.0 120.057457 30623.0 121.232773 3024.0 129.924332 3870.0 131.04921 4783.0 132.056931 58587.0 133.028076 18663.0 133.064972 84175.0 134.919495 22696.0 135.080338 41887.0 137.05928 5840.0 137.94368 3480.0 139.075272 31097.0 141.449371 3500.0 146.03624 19866.0 147.0439 43980.0 148.051804 328327.0 149.060089 3473.0 149.943176 6240.0 155.9552 5230.0 160.051697 185296.0 161.059479 64656.0 163.075333 1605023.0 165.091064 6534.0 167.070236 45319.0 167.953812 55931.0 176.046722 305483.0 184.968903 7958.0 185.927628 15269.0 185.96434 109003.0 191.07019 12823108.0 191.753189 5708.0 194.05481 5432.0 203.938873 41086.0 208.944214 23579.0 208.983154 4889.0 209.080154 160001.0 209.115906 12284.0 226.955002 38639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110933 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1OC INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ INCHIAUX=HJBWJAPEBGSQPR-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110933 SCANS=8499 73.945137 2452.0 79.956947 2568.0 85.921463 1958.0 93.03434 4266.0 97.872452 2158.0 103.055367 12839.0 105.070862 12718.0 115.05542 13609.0 118.042664 3689.0 118.641434 2170.0 118.992897 15192.0 119.05027 49085.0 131.050247 50650.0 133.066101 69507.0 139.001343 2798.0 147.045502 22932.0 149.061249 15461.0 156.920334 2786.0 160.742706 2514.0 160.948044 3256.0 162.983185 44454.0 206.972656 14401.0 207.066483 161097.0 207.177612 2179.0 210.309387 2515.0 210.329071 3059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110934 PEPMASS=415.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1OC INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ INCHIAUX=HJBWJAPEBGSQPR-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110934 SCANS=8500 51.558739 2298.0 64.399323 2279.0 66.738449 2240.0 82.392776 2461.0 105.33654 2372.0 122.22789 2767.0 123.008774 27362.0 134.037827 10108.0 138.031586 3226.0 147.044968 18115.0 148.957245 3070.0 149.060928 11466.0 157.958633 2922.0 158.522446 2499.0 162.142014 2970.0 207.066223 10511.0 278.914856 14661.0 282.090668 15970.0 282.123138 3371.0 297.113464 38925.0 311.128693 9806.0 312.138733 5700.0 346.879395 3661.0 371.149902 90524.0 397.896667 3287.0 415.139923 398618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110935 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-10(2)12(9)19-11(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=KASBKUKPMQLDKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110935 SCANS=8501 77.663002 2640.0 84.389954 3323.0 92.370949 3040.0 100.179619 3038.0 120.080612 5211.0 134.095993 36519.0 137.764496 2801.0 144.080444 16891.0 145.088577 31400.0 147.068253 4576.0 150.053391 2902.0 151.061646 11389.0 160.075394 3402.0 162.090591 5657.0 163.061508 3175.0 181.017502 126340.0 195.033234 841274.0 213.043579 3300.0 223.028061 3412781.0 235.656586 2964.0 236.058487 3438.0 260.279816 2904.0 326.105865 76255.0 344.116669 550022.0 354.633972 3070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110936 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-10(2)12(9)19-11(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=KASBKUKPMQLDKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110936 SCANS=8502 54.81591 2416.0 57.97525 2741.0 58.98727 2560.0 73.959541 3490.0 79.029778 4031.0 82.406021 2488.0 107.802353 2780.0 130.094635 2730.0 142.621643 2770.0 145.077484 3281.0 149.046829 433992.0 152.028732 5778.0 165.041763 49795.0 179.005051 5188.0 180.0112 452884.0 181.019012 287741.0 181.037704 5424.0 188.373657 3280.0 192.048981 100800.0 193.018784 16734.0 195.034515 68682.0 221.01384 91073.0 268.120544 103952.0 298.926941 2907.0 299.097534 14087.0 342.103119 750260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110937 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-10(2)12(9)19-11(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=KASBKUKPMQLDKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110937 SCANS=8503 52.04332 2921.0 60.174511 2813.0 61.153019 2410.0 66.740517 3669.0 73.950897 3479.0 82.396248 3105.0 110.467651 2588.0 115.355179 2629.0 118.653252 2995.0 121.103889 2502.0 136.209641 2642.0 173.043365 15449.0 204.007401 67684.0 216.044464 24010.0 216.487213 2929.0 217.015213 5537.0 225.712814 3126.0 233.513718 3254.0 245.009628 28190.0 247.344421 3049.0 281.709229 2599.0 366.098541 3372564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110938 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-10(2)12(9)19-11(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=KASBKUKPMQLDKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110938 SCANS=8504 52.074249 3210.0 78.803352 2810.0 79.605057 2905.0 93.263451 3123.0 149.04747 5374.0 180.011337 13199.0 181.019455 6575.0 342.102966 73768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110939 PEPMASS=407.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyr an-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2oc(CO)cc(=O)c2O1 INCHI=InChI=1S/C22H18N2O6/c23-21-18(22(27)28-12-13-5-2-1-3-6-13)17(14-7-4-8-24-10-14)20-19(30-21)16(26)9-15(11-25)29-20/h1-10,17,25H,11-12,23H2 INCHIAUX=LQXYZBQQOSACNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110939 SCANS=8505 65.03891 17503.0 67.018204 189509.0 78.136269 14258.0 78.155792 13678.0 80.049637 98328.0 91.054359 1808767.0 97.028198 90123.0 101.023109 28988.0 104.2686 14189.0 106.028893 139186.0 111.031258 19299.0 120.044441 74260.0 125.023071 103832.0 132.044449 34815.0 143.060242 25868.0 147.718231 14947.0 157.039597 191975.0 158.060959 18019.0 159.054932 132671.0 169.039383 158505.0 169.075577 58602.0 170.023331 23952.0 170.060547 58247.0 171.055283 148662.0 175.050293 118920.0 179.060532 22052.0 181.075516 31893.0 183.054596 35496.0 185.034424 664765.0 185.071228 19274.0 186.055557 20695.0 187.049911 542884.0 197.035614 285392.0 197.070587 808859.0 198.054062 89367.0 199.050247 248534.0 203.057404 27236.0 204.066086 105502.0 207.054794 79480.0 209.070312 31705.0 210.055359 14791.0 211.049881 84939.0 212.057251 25376.0 213.030548 15601.0 213.065338 385201.0 214.050812 17217.0 215.045074 85638.0 225.065628 714108.0 226.048828 62833.0 227.080139 22296.0 232.060104 5104142.0 233.068008 76369.0 235.049316 57559.0 237.06572 33073.0 241.061356 124928.0 242.068085 66829.0 243.076538 139650.0 244.059326 15943.0 252.051682 31630.0 253.060364 3089564.0 254.044434 225326.0 254.069885 23661.0 255.077316 29546.0 256.060669 28825.0 270.063232 99401.0 271.070953 510924.0 272.051544 17818.0 272.0802 158354.0 281.055206 1814405.0 282.039642 115010.0 284.089539 28302.0 298.058807 108578.0 299.065796 21044276.0 316.068878 89620.0 317.075195 170823.0 328.084656 30808.0 363.132019 22819.0 389.111511 94931.0 407.123108 61324852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110940 PEPMASS=405.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenylmethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyr an-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2oc(CO)cc(=O)c2O1 INCHI=InChI=1S/C22H18N2O6/c23-21-18(22(27)28-12-13-5-2-1-3-6-13)17(14-7-4-8-24-10-14)20-19(30-21)16(26)9-15(11-25)29-20/h1-10,17,25H,11-12,23H2 INCHIAUX=LQXYZBQQOSACNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110940 SCANS=8506 52.498161 2192.0 58.101582 2898.0 63.510689 2122.0 65.998169 119200.0 66.002022 4042.0 76.381554 2087.0 92.382607 2317.0 100.263153 2219.0 113.171211 2475.0 118.658363 2730.0 118.750542 2350.0 141.019455 13148.0 168.875137 2505.0 170.507904 2751.0 174.056152 354146.0 176.814407 2310.0 193.543732 2565.0 195.011505 2298.0 200.881516 5031.0 268.869385 10207.0 288.312103 2488.0 297.051331 9087.0 329.417114 2655.0 336.855347 3068.0 400.478119 2382.0 405.109894 4155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110941 PEPMASS=451.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenylmethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyr an-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2oc(CO)cc(=O)c2O1 INCHI=InChI=1S/C22H18N2O6/c23-21-18(22(27)28-12-13-5-2-1-3-6-13)17(14-7-4-8-24-10-14)20-19(30-21)16(26)9-15(11-25)29-20/h1-10,17,25H,11-12,23H2 INCHIAUX=LQXYZBQQOSACNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110941 SCANS=8507 56.50021 2141.0 60.82428 3067.0 65.997993 3816.0 66.835091 2673.0 82.242607 2278.0 82.399544 2851.0 84.198776 2198.0 98.179047 2188.0 174.056 10605.0 174.248001 2529.0 279.641968 2488.0 434.565674 2950.0 457.838043 2409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110942 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 INCHIAUX=ZLHVIYHWWQYJID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110942 SCANS=8508 53.12365 3098.0 54.60659 3189.0 55.585419 3135.0 61.010578 3246.0 65.039108 12891.0 82.381088 3735.0 84.959824 278721.0 91.054207 5801.0 93.033211 6695.0 95.049133 143735.0 102.969917 24817.0 107.049019 12982.0 118.625214 3188.0 119.048988 69316.0 121.028343 2717495.0 121.064613 27678.0 123.043579 34281.0 134.978134 4235.0 139.039017 36646.0 147.04393 1057253.0 162.97345 485537.0 167.085236 32716.0 177.069565 7235.0 180.984009 787839.0 181.064438 13752.0 185.09465 4409.0 194.071213 4315.0 195.080292 354126.0 198.067398 4788.0 198.994553 64053.0 199.075195 13984.0 203.999756 61058.0 213.090347 46076.0 223.075012 436268.0 226.062134 486907.0 240.118073 4107.0 241.085571 6718045.0 242.057388 3705.0 365.042145 3236.0 404.945496 3385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110943 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavanone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 INCHIAUX=ZLHVIYHWWQYJID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110943 SCANS=8509 50.658051 2136.0 63.134899 2154.0 63.967281 2333.0 87.435593 2791.0 92.366043 3318.0 93.034477 4344.0 102.956573 51979.0 104.273643 2854.0 112.986153 3755.0 118.641418 2396.0 119.049988 1234888.0 136.430405 2602.0 181.897232 2914.0 183.911957 9054.0 195.081497 66913.0 238.869736 9663.0 239.07135 942563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110944 PEPMASS=496.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-15-24(27(32)35-11-10-33-2)25(17-6-9-21(30)23(14-17)34-3)26-20(29-15)12-18(13-22(26)31)16-4-7-19(28)8-5-16/h4-9,14,18,25,29-30H,10-13H2,1-3H3 INCHIAUX=SVEPZXBGWWNPEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110944 SCANS=8510 55.1679 3337.0 67.018562 7414.0 68.224609 3217.0 71.634216 3213.0 73.961662 3677.0 77.275543 3741.0 83.013657 5320.0 91.018738 19156.0 95.013741 12648.0 108.021729 47835.0 109.029137 7683.0 111.000664 5630.0 111.008377 48922.0 123.008247 24166.0 123.044891 62736.0 136.23027 4110.0 139.003189 7797.0 143.102554 3888.0 149.047867 23080.0 150.031998 4064.0 176.515671 3435.0 181.038345 13622.0 207.592575 13501.0 207.616516 5708.0 208.097824 89261.0 208.118683 5459.0 239.058258 26961.0 252.058258 7351.0 254.037811 14781.0 254.082153 16257.0 260.092621 87298.0 268.05426 15599.0 270.068695 86896.0 271.049683 5204.0 272.022522 4674.0 273.055786 4837.0 280.060699 4530.0 284.048431 5251.0 296.048309 13460.0 298.027405 7675.0 298.063507 3911.0 309.35083 3555.0 313.050812 4083.0 314.061798 7092.0 314.102203 55413.0 328.11911 5523.0 340.072266 3489.0 342.102173 4364.0 349.093079 4080.0 351.109467 5379.0 357.077301 45257.0 359.872101 5058.0 360.079071 14021.0 362.05896 3630.0 372.100494 218987.0 376.074432 70727.0 377.08255 19955.0 378.090057 276233.0 388.073761 18704.0 390.053192 45657.0 404.069489 71458.0 405.076691 37772.0 406.088196 3889.0 420.101044 99643.0 427.855255 4866.0 452.12619 20738.0 466.106903 45618.0 481.130798 15790.0 496.153625 4876920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110945 PEPMASS=498.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-15-24(27(32)35-11-10-33-2)25(17-6-9-21(30)23(14-17)34-3)26-20(29-15)12-18(13-22(26)31)16-4-7-19(28)8-5-16/h4-9,14,18,25,29-30H,10-13H2,1-3H3 INCHIAUX=SVEPZXBGWWNPEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110945 SCANS=8511 76.555557 3105.0 81.787437 2777.0 87.9487 3049.0 108.322258 2661.0 121.734093 2854.0 133.207565 3151.0 150.054642 5877.0 154.790115 3146.0 178.0495 116560.0 192.063293 3201.0 203.122742 2933.0 204.065399 18827.0 267.276611 3095.0 298.063232 29859.0 316.072754 958039.0 330.087952 16413.0 374.114594 2382263.0 422.114899 53776.0 477.127441 3472.0 498.154755 6919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110946 PEPMASS=520.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-15-24(27(32)35-11-10-33-2)25(17-6-9-21(30)23(14-17)34-3)26-20(29-15)12-18(13-22(26)31)16-4-7-19(28)8-5-16/h4-9,14,18,25,29-30H,10-13H2,1-3H3 INCHIAUX=SVEPZXBGWWNPEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110946 SCANS=8512 64.28904 3048.0 66.742157 3396.0 127.564537 3627.0 209.898071 5943.0 231.160004 3525.0 291.897125 3941.0 374.110321 3675.0 517.077576 4782.0 520.148865 7699658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110947 PEPMASS=542.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-15-24(27(32)35-11-10-33-2)25(17-6-9-21(30)23(14-17)34-3)26-20(29-15)12-18(13-22(26)31)16-4-7-19(28)8-5-16/h4-9,14,18,25,29-30H,10-13H2,1-3H3 INCHIAUX=SVEPZXBGWWNPEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110947 SCANS=8513 53.169769 2475.0 63.615459 3018.0 88.54557 2703.0 104.294609 3593.0 118.658562 2221.0 127.808578 2536.0 136.223785 3304.0 157.983307 3329.0 196.050323 2739.0 484.555786 2683.0 496.152985 64091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110948 PEPMASS=455.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="heptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCOC(=O)C1=C(C)N=C(O)NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C20H27BrN2O5/c1-4-5-6-7-8-9-28-19(25)16-12(2)22-20(26)23-17(16)13-10-14(21)18(24)15(11-13)27-3/h10-11,17,24H,4-9H2,1-3H3,(H2,22,23,26) INCHIAUX=VBNVTPVWGQZFMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110948 SCANS=8514 51.984402 3168.0 56.34864 3507.0 57.07032 329636.0 60.044769 4181.0 61.03997 41943.0 61.907028 3312.0 62.272839 3496.0 66.741478 4930.0 73.952629 4813.0 84.044342 7195.0 124.05146 21125.0 128.083588 3551.0 137.034332 36828.0 155.044937 210456.0 159.043777 25625.0 172.052109 4908.0 174.067444 285298.0 175.03952 4011.0 176.0466 104360.0 189.078033 44604.0 192.965485 4361.0 202.047943 13927.0 203.033524 33587.0 205.56691 5345.0 208.96019 4882.0 209.209503 14207.0 217.072983 53872.0 218.056992 301308.0 219.089096 5009.0 220.960114 18555.0 222.938171 19611.0 229.980438 48009.0 230.964645 63339.0 235.970154 6073.0 237.961365 18812.0 243.051483 17465.0 250.968246 8528.0 252.985687 79719.0 253.15416 252920.0 253.98027 6893.0 254.964508 504851.0 255.959625 6656.0 260.953583 4528.0 261.062927 8401.0 263.939728 35104.0 264.949066 20195.0 267.996185 446812.0 278.964569 2053978.0 280.977997 21670.0 281.951691 63000.0 282.960266 5456.0 289.94574 4363.0 295.991089 787087.0 296.975006 3802694.0 314.001404 23909.0 316.164429 7157.0 321.969543 34323.0 329.0737 14160.0 338.001007 14870.0 338.997009 130923.0 339.981537 26993.0 349.080353 3824.0 377.074036 6157.0 393.103455 4754.0 395.084473 438768.0 412.110718 331519.0 414.611023 18498.0 435.123932 8495.0 438.090973 6048.0 455.116577 3691752.0 473.123016 15030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110949 PEPMASS=453.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="heptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCOC(=O)C1=C(C)N=C(O)NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C20H27BrN2O5/c1-4-5-6-7-8-9-28-19(25)16-12(2)22-20(26)23-17(16)13-10-14(21)18(24)15(11-13)27-3/h10-11,17,24H,4-9H2,1-3H3,(H2,22,23,26) INCHIAUX=VBNVTPVWGQZFMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110949 SCANS=8515 78.918579 197745.0 82.029678 23573.0 84.990677 3446.0 85.445778 2851.0 90.308228 3288.0 112.985558 362303.0 118.652397 3981.0 124.322983 3238.0 139.477509 2961.0 172.040939 4025.0 180.901688 3287.0 180.973083 98315.0 196.750214 3043.0 210.880112 3550.0 216.030289 5895.0 219.378754 3412.0 228.948349 4865.0 248.960358 258838.0 251.141647 5253.0 252.394043 3721.0 267.998169 17782.0 315.14679 6521.0 316.947845 202682.0 328.984985 3869.0 348.986633 7744.0 378.071075 160765.0 380.049774 110956.0 384.935486 19136.0 394.065948 733836.0 395.073914 130003.0 401.745361 3520.0 410.097351 3074556.0 453.103149 2041627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110950 PEPMASS=909.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="heptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCOC(=O)C1=C(C)N=C(O)NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C20H27BrN2O5/c1-4-5-6-7-8-9-28-19(25)16-12(2)22-20(26)23-17(16)13-10-14(21)18(24)15(11-13)27-3/h10-11,17,24H,4-9H2,1-3H3,(H2,22,23,26) INCHIAUX=VBNVTPVWGQZFMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110950 SCANS=8516 128.033997 8625.0 137.034393 48477.0 140.851624 4977.0 141.99147 4807.0 155.044861 247789.0 159.044235 7164.0 174.067352 149661.0 176.0457 30105.0 183.321365 4831.0 193.49469 5011.0 200.1642 339571.0 217.074585 14698.0 218.034454 7629.0 218.056946 153414.0 220.957611 5709.0 229.980682 279668.0 230.964447 28495.0 237.959534 5311.0 243.050552 6010.0 252.985962 47207.0 253.154175 626597.0 254.964355 205163.0 255.959854 445221.0 261.063171 8019.0 263.939697 6508.0 264.949463 6480.0 267.996277 253847.0 277.077667 5351.0 278.964508 1323084.0 280.97464 6222.0 281.950897 23678.0 295.991089 656755.0 296.974976 2461809.0 311.94931 5422.0 314.000458 28600.0 321.970337 20148.0 338.996704 126180.0 339.983887 8768.0 395.084198 333748.0 412.111359 123378.0 455.116638 7374002.0 457.654907 7791.0 473.129272 12069.0 496.143585 455644.0 497.146027 8572.0 515.1745 64285.0 682.194214 19480.0 909.226746 449451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110951 PEPMASS=391.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(5-fluoro-2-methylindol-3-yl)ethyl][(2-methoxy-4,5-dimethylphenyl)sulfonyl] amine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)c(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(F)cc12 INCHI=InChI=1S/C20H23FN2O3S/c1-12-9-19(26-4)20(10-13(12)2)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)11-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3 INCHIAUX=WKUKIACTZOYWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110951 SCANS=8517 50.865131 2795.0 67.235519 2893.0 67.745033 3277.0 82.262383 3130.0 82.43335 3498.0 92.417671 2967.0 104.331131 2467.0 148.056046 4656.0 149.02356 16760.0 156.080338 5473.0 161.063339 60666.0 162.071213 30699.0 163.075134 17972.0 175.485016 4446.0 176.087006 6845354.0 176.691406 6400.0 391.148438 238911.0 391.244598 15010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110952 PEPMASS=413.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(5-fluoro-2-methylindol-3-yl)ethyl][(2-methoxy-4,5-dimethylphenyl)sulfonyl] amine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)c(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(F)cc12 INCHI=InChI=1S/C20H23FN2O3S/c1-12-9-19(26-4)20(10-13(12)2)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)11-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3 INCHIAUX=WKUKIACTZOYWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110952 SCANS=8518 50.928242 2997.0 58.92865 3215.0 74.251572 2839.0 82.099808 3236.0 83.871521 3359.0 114.920433 3155.0 152.555786 3145.0 176.086533 15106.0 238.050018 42726.0 355.091919 4043.0 410.942657 5014.0 413.130249 9489639.0 415.335693 4427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110953 PEPMASS=389.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[2-(5-fluoro-2-methylindol-3-yl)ethyl][(2-methoxy-4,5-dimethylphenyl)sulfonyl] amine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)c(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(F)cc12 INCHI=InChI=1S/C20H23FN2O3S/c1-12-9-19(26-4)20(10-13(12)2)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)11-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3 INCHIAUX=WKUKIACTZOYWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110953 SCANS=8519 63.961891 5395.0 66.783539 3853.0 77.964989 27330.0 78.973312 20821.0 79.980957 22312.0 93.9599 6226.0 120.081299 3306.0 130.937439 3885.0 135.06871 271292.0 182.028061 47066.0 184.043762 12928.0 199.029266 5191.0 204.9879 4258.0 214.05423 5659549.0 254.984314 3281.0 304.983459 20689.0 348.973511 5816.0 368.979736 14174.0 389.134369 3578434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110954 PEPMASS=435.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[2-(5-fluoro-2-methylindol-3-yl)ethyl][(2-methoxy-4,5-dimethylphenyl)sulfonyl] amine CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)c(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(F)cc12 INCHI=InChI=1S/C20H23FN2O3S/c1-12-9-19(26-4)20(10-13(12)2)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)11-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3 INCHIAUX=WKUKIACTZOYWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110954 SCANS=8520 56.35215 2947.0 64.630463 2628.0 76.652939 2807.0 82.446274 3480.0 92.430908 3592.0 93.881821 3089.0 104.346992 2978.0 108.239014 2949.0 118.722878 3759.0 128.155884 3022.0 135.068756 35354.0 168.794556 2714.0 182.028046 3573.0 210.474335 5262.0 214.054153 1478908.0 220.984558 3198.0 228.893326 2932.0 304.985016 9887.0 328.983459 4306.0 389.134308 2088830.0 394.973602 5621.0 414.98172 13286.0 434.982269 29323.0 435.135559 3180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110955 PEPMASS=449.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=strophanthidin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-HZXDTFASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110955 SCANS=8521 59.013309 2878.0 60.26387 2608.0 73.954399 2792.0 124.827782 2882.0 194.703293 2871.0 241.159882 4114.0 313.180176 4616.0 315.197327 10854.0 329.176361 127013.0 341.175354 35063.0 347.186584 19591.0 357.207031 31198.0 359.186951 113418.0 367.193115 4202.0 385.203949 34253.0 403.213104 800223.0 417.191376 4815.0 449.218689 932210.0 465.621368 3160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110956 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=strophanthidin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-HZXDTFASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110956 SCANS=8522 67.054581 12164.0 69.034088 4999.0 73.940613 3124.0 79.05471 15281.0 81.070152 17151.0 91.054192 23270.0 93.069817 24158.0 95.048828 4780.0 95.085632 11841.0 97.064743 5429.0 104.268227 3791.0 105.069801 25608.0 107.085442 22755.0 109.064774 40261.0 109.100998 3249.0 110.49733 3608.0 111.080116 3874.0 117.069931 33849.0 119.085411 49336.0 121.065208 3748.0 121.10141 15313.0 123.079758 4001.0 125.059593 204197.0 129.069901 16116.0 131.085602 43611.0 133.064743 4442.0 133.101273 28616.0 135.044174 3543.0 135.080338 30382.0 135.116653 4239.0 136.182434 3188.0 137.059845 20586.0 137.096085 17386.0 139.07579 5436.0 141.070023 15648.0 143.085342 32429.0 145.101196 75982.0 147.080444 4053.0 147.116943 17978.0 151.075531 3869.0 153.054504 338476.0 153.091522 5692.0 155.070236 222177.0 155.0849 15966.0 157.100876 36016.0 159.080383 33372.0 159.116867 30577.0 161.096115 20087.0 161.13176 6725.0 163.075882 5348.0 163.11174 5809.0 167.070038 16086.0 167.085129 6199.0 169.101303 32126.0 171.116653 94977.0 173.095322 14266.0 173.131393 22045.0 175.111496 5745.0 175.148438 48017.0 177.090942 16047.0 179.106613 6671.0 181.101227 19508.0 183.116348 37433.0 185.095551 15320.0 185.132538 55412.0 187.111572 13209.0 187.147919 183971.0 189.091003 5429.0 189.126282 29768.0 193.101105 3861.0 195.11647 24701.0 197.096573 3806.0 197.13205 47985.0 199.111511 17280.0 199.148132 26228.0 201.091446 13019.0 201.127213 5714.0 201.163177 29108.0 203.106567 17488.0 205.122284 6179.0 207.117584 5554.0 208.013397 14595.0 209.132889 22218.0 211.1129 10817.0 211.147552 60055.0 213.127228 4911.0 213.16362 4970.0 215.106277 6539.0 215.143204 15626.0 217.12178 20497.0 221.132935 19229.0 223.148483 13068.0 227.107483 4110.0 229.122223 12747.0 229.159119 15847.0 231.11792 4302.0 233.116013 4109.0 235.109482 3397.0 235.148819 13225.0 237.163544 6568.0 239.179321 10714.0 241.12204 3315.0 245.131271 7183.0 247.149673 3814.0 249.163696 13476.0 255.137009 4091.0 258.140656 4007.0 259.14975 3788.0 261.163544 11821.0 263.146942 6634.0 263.178162 43375.0 273.164032 4583.0 277.160431 5419.0 277.194244 45136.0 279.210449 6082.0 281.154449 4935.0 281.189545 4682.0 287.178802 34441.0 289.194305 6509.0 291.17395 16347.0 295.171539 4794.0 295.206055 24931.0 305.153351 4177.0 305.188934 85491.0 307.205322 31673.0 309.184113 7226.0 315.175629 13114.0 321.183472 3848.0 323.199921 523758.0 325.215637 121920.0 333.183838 111123.0 339.196991 14867.0 341.210602 638277.0 351.194733 716047.0 357.206848 4486.0 359.220917 555048.0 369.205353 773721.0 373.117493 6311.0 387.21524 97300.0 405.144043 119536.0 405.227386 164262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110957 PEPMASS=427.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=strophanthidin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-HZXDTFASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110957 SCANS=8523 56.050591 3087.0 63.351768 3655.0 69.333298 3097.0 72.911636 3062.0 73.284607 2815.0 78.382103 3540.0 89.493607 3119.0 130.452362 3480.0 168.965424 3227.0 177.175247 4530.0 212.539337 3665.0 226.90625 3244.0 424.936096 4924.0 427.208466 9314484.0 429.498016 5823.0 445.218811 520121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110958 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=strophanthidin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-HZXDTFASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110958 SCANS=8524 73.961922 2451.0 92.384789 2319.0 136.21814 2509.0 190.950485 2642.0 219.143723 2577.0 371.83429 3033.0 421.813599 12099.0 428.9711 2564.0 439.190002 297191.0 534.639465 2678.0 666.28302 2573.0 730.619934 3029.0 817.709412 3662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110959 PEPMASS=325.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chloro-4-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(F)cc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-2-3-8(15)4-9(7)14/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=GDOBFCRBZAPPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110959 SCANS=8525 66.750359 3166.0 73.962532 3598.0 104.300507 3388.0 107.029343 17051.0 108.037163 5438.0 142.552795 3646.0 142.564667 13458.0 143.005859 9825310.0 143.449112 12650.0 182.025528 23194.0 184.031769 29397.0 195.033676 21216.0 289.05542 6981.0 305.025726 3648.0 325.031616 5152887.0 326.551361 3851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110960 PEPMASS=323.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-chloro-4-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(F)cc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-2-3-8(15)4-9(7)14/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=GDOBFCRBZAPPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110960 SCANS=8526 57.975052 4401.0 66.759666 2470.0 80.660637 2309.0 82.420853 3882.0 83.908089 2427.0 88.874191 3100.0 108.547653 2473.0 126.002327 2447.0 146.960007 2733.0 147.031204 3299.0 149.046799 85990.0 174.956741 3751.0 179.003387 32814.0 180.011246 2069933.0 191.415588 2305.0 192.989349 15148.0 230.985138 4368.0 258.982086 12871.0 269.438751 2934.0 282.979187 3155.0 309.127716 3045.0 323.017822 260783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110961 PEPMASS=347.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chloro-4-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(F)cc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-2-3-8(15)4-9(7)14/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=GDOBFCRBZAPPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110961 SCANS=8527 68.823769 2628.0 73.606712 2839.0 73.963058 2605.0 74.292061 2478.0 99.301292 2574.0 104.296059 3321.0 104.838913 2499.0 118.666763 2904.0 127.240173 2758.0 204.007385 181693.0 213.015381 3030.0 289.055023 16705.0 311.036865 10305.0 330.859619 2657.0 347.013336 1953233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110962 PEPMASS=633.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Etoposide; VP-16-213 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20?,21-,22+,24?,25?,26?,27?,29?/m1/s1 INCHIAUX=VJJPUSNTGOMMGY-BQZFVAJISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110962 SCANS=8528 55.018391 7595.0 57.034168 7790.0 59.013439 8445.0 61.849388 3994.0 69.033997 3490.0 71.013527 42566.0 72.992844 3927.0 73.02903 5838.0 82.388802 3638.0 83.013809 37745.0 85.02932 146270.0 95.013733 65629.0 99.00882 68484.0 112.016403 5624.0 113.024483 820698.0 115.040428 5528.0 121.029556 31056.0 125.023933 8655.0 127.040077 322767.0 131.034653 8813.0 136.1922 3545.0 138.032623 21970.0 139.040329 7150.0 142.027817 7700.0 143.035095 44698.0 145.05069 244080.0 149.044098 3782.0 153.05574 90689.0 157.052734 5559.0 157.065262 28750.0 159.896988 3672.0 161.045395 5594.0 185.06105 4699.0 185.37291 4331.0 187.041977 8098.0 187.061264 256907.0 199.040939 5260.0 204.064102 71445.0 205.071869 118444.0 212.750656 5527.0 225.057053 5215.0 243.06604 7439.0 245.154358 3638.0 279.06723 15302.0 281.083374 5848.0 292.073456 22349.0 295.095245 4466.0 296.107056 4006.0 305.082611 16297.0 307.021332 7813.0 307.061493 210377.0 307.098297 25398.0 309.07785 16405.0 312.101166 5576.0 321.077667 7899.0 322.084961 212630.0 322.126801 7892.0 323.093597 14471.0 324.099457 20111.0 337.108582 426432.0 339.125122 19758.0 351.051331 95293.0 351.096191 4835.0 353.102264 15159.0 366.074554 111924.0 367.081146 6982.0 371.113495 58505.0 381.098328 1617039.0 382.108154 7403.0 392.183197 5060.0 395.113892 8705.0 397.130249 127815.0 421.129333 60036.0 433.129578 6394.0 441.119415 27770.0 451.142731 16903.0 481.151276 15763.0 507.170197 16200.0 525.180481 14161.0 569.164795 5292.0 587.177612 2008651.0 633.18335 987157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110963 PEPMASS=611.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Etoposide; VP-16-213 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20?,21-,22+,24?,25?,26?,27?,29?/m1/s1 INCHIAUX=VJJPUSNTGOMMGY-BQZFVAJISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110963 SCANS=8529 86.476639 3839.0 87.893791 3973.0 96.161659 3433.0 104.254173 3521.0 136.175949 3763.0 156.955429 4358.0 161.09642 3900.0 185.059921 57903.0 223.098862 3834.0 229.049438 41287.0 239.069519 23765.0 267.065277 22508.0 298.085144 6405.0 299.091217 24131.0 305.080841 8190.0 307.096985 7456.0 328.744049 3827.0 333.074463 4274.0 337.107452 5826.0 342.097992 3868.0 383.112274 4737.0 405.094025 317639.0 596.153931 16797.0 607.287781 6386.0 611.173279 9621430.0 629.170349 5843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110964 PEPMASS=589.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Etoposide; VP-16-213 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20?,21-,22+,24?,25?,26?,27?,29?/m1/s1 INCHIAUX=VJJPUSNTGOMMGY-BQZFVAJISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110964 SCANS=8530 56.11483 3668.0 61.028881 4720.0 69.033958 53605.0 73.028526 4893.0 81.033836 20713.0 82.375664 4841.0 83.0494 5812.0 85.028717 86097.0 87.044418 6655.0 97.028519 21185.0 99.044113 18025.0 109.028481 16840.0 111.04393 8697.0 115.053848 29438.0 126.047707 4674.0 127.039001 88630.0 129.05455 16652.0 134.286026 4123.0 135.873978 3709.0 143.049332 49184.0 145.049271 37555.0 153.054413 4288.0 154.062408 17618.0 154.279556 3829.0 155.069656 23705.0 165.553482 3939.0 167.070435 8976.0 171.06543 42577.0 173.059723 236411.0 180.736908 4832.0 181.05011 6117.0 185.059753 3142995.0 186.065323 3757.0 189.075546 37814.0 199.039108 124997.0 201.054535 26412.0 217.049255 86236.0 227.033661 4926.0 229.0495 6955116.0 229.947205 4772.0 230.053574 6105.0 231.060883 5790.0 239.070343 22547.0 245.045227 15074.0 246.049973 5451.0 247.059814 522328.0 267.064209 16277.0 276.074799 5123.0 277.084564 4841.0 298.083313 8702.0 299.092285 41171.0 300.096771 4699.0 305.079926 6653.0 307.094391 5205.0 324.098846 6500.0 337.107574 6447.0 338.110413 6358.0 360.907349 4607.0 365.100189 6567.0 383.112 447547.0 384.118011 6436.0 435.127991 274407.0 445.717041 3974.0 539.569519 3990.0 589.187866 378110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110965 PEPMASS=587.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Etoposide; VP-16-213 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20?,21-,22+,24?,25?,26?,27?,29?/m1/s1 INCHIAUX=VJJPUSNTGOMMGY-BQZFVAJISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110965 SCANS=8531 55.018539 18014.0 55.154209 3596.0 57.034012 6958.0 58.005539 6692.0 59.01347 26397.0 71.013733 63090.0 72.992859 6333.0 73.029556 6289.0 81.034363 3372.0 83.013893 46821.0 84.021683 4394.0 85.029457 254843.0 85.229668 3145.0 87.008713 7232.0 95.013924 108390.0 96.607094 3785.0 97.029701 15312.0 99.008827 195941.0 99.016167 6421.0 100.961647 3674.0 101.024513 21034.0 112.017059 7716.0 113.024597 1220711.0 115.0401 7243.0 118.645157 4227.0 121.029503 82566.0 123.00927 5542.0 125.024353 20233.0 127.040123 436459.0 131.034851 19729.0 138.032639 48578.0 139.004288 4214.0 139.040222 13788.0 141.019562 3997.0 141.130859 3760.0 142.027084 23787.0 143.034897 59361.0 145.050705 321497.0 153.055832 145285.0 155.05014 4241.0 157.052094 6723.0 157.065567 50070.0 161.045731 4132.0 185.060486 14135.0 186.053833 4756.0 187.042084 8105.0 187.06131 242692.0 195.044189 4628.0 199.040802 4671.0 204.064026 150379.0 205.07193 60045.0 225.056702 18648.0 243.065765 22916.0 255.154526 3715.0 267.066101 3965.0 275.069611 4663.0 277.049652 14087.0 279.066406 34799.0 281.082245 20608.0 290.060333 4592.0 292.075073 18140.0 293.082764 8095.0 295.099548 17133.0 296.105591 14595.0 298.049408 4889.0 303.422424 4078.0 305.080566 14616.0 307.061676 351415.0 307.096832 26818.0 308.069275 7094.0 308.171417 3790.0 309.077545 44363.0 309.112335 6924.0 313.072296 4604.0 321.077362 23349.0 322.084869 314502.0 323.094238 29904.0 324.100098 35620.0 337.10849 722785.0 339.125549 40893.0 341.104431 4632.0 343.117645 14275.0 351.050781 112112.0 353.104828 19609.0 354.074402 5036.0 355.118042 4835.0 363.085815 4478.0 365.102539 5755.0 366.073914 83911.0 367.08075 14583.0 369.101685 5702.0 371.113617 171780.0 376.23349 3877.0 377.104004 7538.0 379.120575 15269.0 381.098206 1382675.0 382.105591 19728.0 383.113739 5828.0 391.121887 6582.0 395.114197 26295.0 397.129456 246797.0 407.114014 5722.0 421.128784 91512.0 433.128906 24273.0 439.13855 14435.0 441.119781 60972.0 451.139618 27747.0 463.139954 7505.0 465.120056 4961.0 481.150482 22090.0 507.166565 27168.0 525.176392 31398.0 569.166138 20593.0 587.177795 2362159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110966 PEPMASS=395.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(5-methyl-2-phenyl(1,2,3-triazol -4-yl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)c3nn(-c4ccccc4)nc3C)c1OC)C(=O)OC2 INCHI=InChI=1S/C20H18N4O5/c1-11-16(23-24(22-11)13-7-5-4-6-8-13)19(25)21-17-15-12(10-29-20(15)26)9-14(27-2)18(17)28-3/h4-9H,10H2,1-3H3,(H,21,25) INCHIAUX=KQIXOBKAGZBVGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110966 SCANS=8532 53.022339 2911.0 77.03968 20403.0 89.038391 14837.0 103.054161 23196.0 113.268806 3294.0 117.044472 66384.0 118.64679 4097.0 130.06517 16561.0 141.124634 4113.0 145.039642 5608.0 172.086487 22532.0 186.066086 6610784.0 186.72316 5452.0 204.07666 950938.0 207.953384 18287.0 303.194672 4646.0 303.228455 4269.0 362.100342 4989.0 377.12381 667869.0 380.114044 4200.0 395.13443 3181420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110967 PEPMASS=417.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(5-methyl-2-phenyl(1,2,3-triazol -4-yl))carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)c3nn(-c4ccccc4)nc3C)c1OC)C(=O)OC2 INCHI=InChI=1S/C20H18N4O5/c1-11-16(23-24(22-11)13-7-5-4-6-8-13)19(25)21-17-15-12(10-29-20(15)26)9-14(27-2)18(17)28-3/h4-9H,10H2,1-3H3,(H,21,25) INCHIAUX=KQIXOBKAGZBVGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110967 SCANS=8533 50.771011 3122.0 53.294529 2634.0 72.803284 3633.0 101.584244 2854.0 108.077026 2684.0 110.759392 3141.0 118.633438 2854.0 212.23143 2950.0 304.867615 3162.0 310.639496 3408.0 402.091095 11392.0 414.926025 4483.0 417.116425 5684919.0 419.32254 5534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110968 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-Hydroxyphenyl)propionic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCc1ccccc1O INCHI=InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) INCHIAUX=CJBDUOMQLFKVQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110968 SCANS=8534 60.52499 98189.0 73.940918 109647.0 92.472656 88851.0 93.116798 101206.0 106.042442 1738783.0 118.629501 116905.0 119.049957 691697.0 121.065971 67555600.0 138.032318 741756.0 147.045227 7037984.0 154.93689 98631.0 165.05571 15813378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110969 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-Hydroxyphenyl)propionic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCc1ccccc1O INCHI=InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) INCHIAUX=CJBDUOMQLFKVQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110969 SCANS=8535 55.018669 24893.0 63.247681 4077.0 66.731003 4666.0 69.742889 5119.0 78.810677 5193.0 79.054741 9449.0 91.054764 19766.0 93.070412 58432.0 94.249786 4330.0 103.054657 29937.0 104.271591 6333.0 107.049583 1447809.0 121.028633 9357.0 121.065041 421698.0 136.189102 5848.0 146.300812 4705.0 149.023712 62147.0 149.059799 1632889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110970 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=benzaldehyde CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1ccccc1 INCHI=InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INCHIAUX=HUMNYLRZRPPJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110970 SCANS=8536 60.52499 98189.0 73.940918 109647.0 92.472656 88851.0 93.116798 101206.0 106.042442 1738783.0 118.629501 116905.0 119.049957 691697.0 121.065971 67555600.0 138.032318 741756.0 147.045227 7037984.0 154.93689 98631.0 165.05571 15813378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110971 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=reserpine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110971 SCANS=8537 56.049789 9631.0 58.05455 4330.0 65.038857 4397.0 68.049698 5810.0 70.065247 18761.0 71.049294 27471.0 71.185089 5083.0 71.829323 4144.0 75.044373 9949.0 79.054337 24920.0 80.049507 16990.0 81.03373 5636.0 91.053963 27321.0 94.064987 39854.0 97.064873 5109.0 104.286827 5200.0 105.070183 6662.0 106.064774 24250.0 108.080193 17827.0 109.064346 29828.0 111.043633 46384.0 113.06015 5687.0 115.053947 9155.0 117.069778 7940.0 118.065132 16997.0 120.080681 42710.0 121.064651 7451.0 121.113564 4162.0 123.080116 18962.0 124.052094 9878.0 126.091049 5139.0 128.046967 9194.0 129.069 6258.0 130.064911 10045.0 131.072662 20746.0 131.085175 25879.0 132.080811 43150.0 137.05928 7037.0 139.075195 50314.0 141.017487 10847.0 142.064453 9675.0 143.049271 6115.0 143.071793 40627.0 144.080505 47341.0 145.065186 4788.0 146.059387 5418.0 147.067261 6474.0 147.07988 34899.0 148.075226 93887.0 149.059006 20011.0 150.091003 9280.0 152.046524 56136.0 156.041702 40062.0 158.059357 10314.0 159.067688 108077.0 159.081192 7170.0 160.075333 132748.0 161.060059 8357.0 161.082581 34283.0 162.090759 42659.0 163.099655 5558.0 164.106705 18446.0 166.086716 7640.0 167.070236 5917.0 169.086166 8644.0 172.075256 34767.0 173.083893 17419.0 174.091141 2879992.0 175.075211 21891.0 176.107117 38311.0 178.085953 29038.0 181.084976 10556.0 185.081741 20606.0 186.090729 56632.0 187.099457 8188.0 188.106491 115072.0 189.102417 7801.0 190.086151 38505.0 192.101532 323621.0 193.08696 8818.0 195.064941 4136214.0 198.091202 27058.0 199.098969 22174.0 200.106964 108988.0 201.10202 21522.0 204.101578 110401.0 207.101715 11162.0 210.090591 22117.0 210.112503 6987.0 211.098251 8718.0 212.106613 30153.0 214.108215 43380.0 215.116806 69458.0 216.101456 6281.0 222.112396 35803.0 224.106308 21525.0 224.127487 140243.0 226.122772 9712.0 227.117035 37362.0 228.125412 11361.0 229.133194 6609.0 236.127808 411715.0 237.114777 10165.0 238.123077 32081.0 248.10643 20347.0 249.115524 7058.0 250.12085 26627.0 251.117859 26352.0 252.133118 9642.0 253.132263 33398.0 254.139099 6373.0 262.122345 26647.0 262.854736 4863.0 265.133942 41740.0 266.140106 21707.0 267.149475 6874.0 274.12088 10185.0 276.137238 60963.0 277.14386 8330.0 288.104858 5158.0 288.137451 41513.0 289.111023 6086.0 289.146332 8922.0 290.115173 21750.0 302.118256 6579.0 304.133301 44142.0 305.164093 31000.0 308.123352 7371.0 308.16272 15573.0 309.135895 5309.0 316.131348 9743.0 322.143188 29925.0 333.161438 39988.0 334.142822 8090.0 336.117859 8428.0 336.158875 138743.0 337.190491 19073.0 347.173431 5672.0 348.158142 54991.0 350.160492 10272.0 354.16745 6848.0 363.166534 6834.0 365.184814 381598.0 368.146332 30474.0 368.19281 39441.0 380.183044 21482.0 382.188965 20689.0 395.193359 5948.0 396.197937 6043.0 397.211212 1502230.0 402.156738 10262.0 404.176331 5685.0 413.205261 21802.0 434.180023 32988.0 436.195099 89170.0 448.195435 419359.0 577.15802 7097.0 577.255005 110130.0 591.270142 7477.0 594.25415 40897.0 605.401062 8696.0 609.279419 12999164.0 613.190552 10473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110972 PEPMASS=653.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=reserpine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110972 SCANS=8538 61.29599 2700.0 66.399811 3169.0 77.206947 3079.0 81.510109 2780.0 82.407402 3667.0 89.726257 2811.0 94.979584 3346.0 137.024094 22472.0 149.078705 2772.0 153.019287 3860.0 153.055176 14448.0 181.012939 31955.0 197.04512 12624.0 211.060226 41397.0 215.283279 3383.0 220.659698 3365.0 235.996887 3213.0 268.47168 2875.0 380.17392 3954.0 436.940643 3525.0 543.311218 3491.0 577.216309 22354.0 592.237244 27072.0 607.266174 667933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110973 PEPMASS=607.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=reserpine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110973 SCANS=8539 64.906418 3222.0 65.002747 6145.0 81.034203 6100.0 84.128357 3277.0 92.380943 3878.0 93.034348 14550.0 95.013283 6013.0 108.864159 3639.0 109.029282 33620.0 110.000908 4338.0 120.992981 8684.0 123.008003 25266.0 125.024246 3607.0 125.995308 6926.0 136.986908 3567.0 137.02417 239767.0 137.060547 6895.0 137.995911 15585.0 139.002899 8167.0 141.019119 3983.0 153.01918 76563.0 153.055603 193027.0 155.034653 64728.0 166.99852 8940.0 168.04277 4579.0 181.01413 286830.0 182.022202 33385.0 196.037186 24072.0 197.045441 86772.0 198.080017 13995.0 211.06102 436628.0 213.102417 5469.0 236.094452 5849.0 249.102829 5130.0 261.289886 4012.0 316.121704 16897.0 331.143494 5422.0 348.148132 17623.0 349.155151 8325.0 379.165222 4575.0 380.173615 96157.0 395.196869 5356.0 397.949158 3515.0 543.21344 4921.0 549.223511 13087.0 575.239014 8272.0 577.218628 169600.0 591.235779 6227.0 592.242676 636910.0 607.266357 4799538.0 608.263489 5566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110974 PEPMASS=631.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=reserpine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110974 SCANS=8540 53.083408 2941.0 66.739639 3323.0 82.04528 2886.0 82.39534 3093.0 104.282082 3771.0 118.648956 3123.0 124.859543 2866.0 205.412979 3153.0 303.412292 3748.0 305.163452 5204.0 333.159424 16664.0 335.109406 16125.0 355.141266 3790.0 365.184387 48390.0 387.166931 33299.0 397.213074 6174.0 419.192047 21772.0 481.168457 3586.0 521.802917 3286.0 567.210022 19085.0 599.234802 181798.0 631.261353 1204002.0 649.283203 4990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110975 PEPMASS=439.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carboli n-2-yl)]prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H26N2O3/c1-32-21-12-7-19(8-13-21)9-16-26(31)30-18-17-24-23-5-3-4-6-25(23)29-27(24)28(30)20-10-14-22(33-2)15-11-20/h3-16,28-29H,17-18H2,1-2H3/b16-9+ INCHIAUX=BSMGAYAONYKFSM-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110975 SCANS=8541 57.334068 3146.0 79.054672 4499.0 84.62571 2896.0 103.054527 3215.0 105.069267 4722.0 114.440163 3510.0 118.041237 12691.0 121.064774 138076.0 128.450241 3112.0 133.064728 222841.0 136.075684 134567.0 136.183472 4492.0 144.080734 306188.0 145.064774 18100.0 161.059677 4242250.0 171.091599 460704.0 209.071579 4028.0 250.122772 44104.0 253.121368 52049.0 262.12204 50336.0 276.142212 3984.0 277.133179 6618.0 278.137817 3985.0 279.148895 1741157.0 296.126343 4132.0 304.132507 45186.0 331.143646 390308.0 439.201141 1182716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110976 PEPMASS=461.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carboli n-2-yl)]prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H26N2O3/c1-32-21-12-7-19(8-13-21)9-16-26(31)30-18-17-24-23-5-3-4-6-25(23)29-27(24)28(30)20-10-14-22(33-2)15-11-20/h3-16,28-29H,17-18H2,1-2H3/b16-9+ INCHIAUX=BSMGAYAONYKFSM-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110976 SCANS=8542 57.40546 2397.0 66.733559 2677.0 73.608727 2391.0 92.361427 4446.0 194.132706 3223.0 212.068008 188606.0 230.077621 4084.0 247.640076 3142.0 253.093414 5775.0 272.100647 3080.0 461.183044 1691005.0 477.072632 2889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110977 PEPMASS=483.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carboli n-2-yl)]prop-2-en-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H26N2O3/c1-32-21-12-7-19(8-13-21)9-16-26(31)30-18-17-24-23-5-3-4-6-25(23)29-27(24)28(30)20-10-14-22(33-2)15-11-20/h3-16,28-29H,17-18H2,1-2H3/b16-9+ INCHIAUX=BSMGAYAONYKFSM-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110977 SCANS=8543 56.86039 2778.0 66.741112 2822.0 114.434181 2386.0 116.139648 2708.0 174.183914 2589.0 208.385742 6095.0 208.405869 4168.0 232.077728 14968.0 233.084793 133458.0 248.108688 74908.0 278.915802 5193.0 356.979736 2799.0 416.979553 3183.0 437.187378 400768.0 442.974854 3950.0 462.981934 3918.0 464.957794 3182.0 482.985474 49829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110978 PEPMASS=437.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carboli n-2-yl)]prop-2-en-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H26N2O3/c1-32-21-12-7-19(8-13-21)9-16-26(31)30-18-17-24-23-5-3-4-6-25(23)29-27(24)28(30)20-10-14-22(33-2)15-11-20/h3-16,28-29H,17-18H2,1-2H3/b16-9+ INCHIAUX=BSMGAYAONYKFSM-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110978 SCANS=8544 68.669884 3000.0 82.391579 3174.0 92.371536 3916.0 104.281548 3535.0 117.605667 2927.0 132.046936 3166.0 164.927399 4846.0 167.843246 3488.0 176.07193 17637.0 181.767838 3135.0 232.076965 105926.0 232.915009 4136.0 233.084915 955426.0 242.985916 29790.0 248.108475 696194.0 261.104645 3210.0 266.986481 5356.0 275.119202 19158.0 276.12616 6321.0 300.902374 4918.0 316.122467 39832.0 346.853546 3607.0 357.377777 3105.0 370.977234 4060.0 396.983978 3384.0 416.977051 54275.0 422.163483 3541.0 436.973389 140348.0 437.187653 2242854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110979 PEPMASS=442.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-phenyl-2,3,4,5,6,7,9,10-octahydroac ridine-1,8-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1 INCHI=InChI=1S/C29H31NO3/c1-28(2)14-21-26(23(32)16-28)25(18-10-12-20(31)13-11-18)27-22(15-29(3,4)17-24(27)33)30(21)19-8-6-5-7-9-19/h5-13,25,31H,14-17H2,1-4H3 INCHIAUX=KUNGZANNQKGWNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110979 SCANS=8545 56.640091 3497.0 82.400383 3409.0 100.109749 3169.0 108.682617 3330.0 132.02095 4195.0 135.638168 3507.0 176.787643 3848.0 208.264954 16657.0 220.646744 3598.0 264.137115 3996.0 267.055573 4144.0 292.132446 58824.0 318.149414 6148.0 332.162933 4328.0 348.195007 12598458.0 349.882263 5887.0 442.236664 608214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110980 PEPMASS=464.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-phenyl-2,3,4,5,6,7,9,10-octahydroac ridine-1,8-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1 INCHI=InChI=1S/C29H31NO3/c1-28(2)14-21-26(23(32)16-28)25(18-10-12-20(31)13-11-18)27-22(15-29(3,4)17-24(27)33)30(21)19-8-6-5-7-9-19/h5-13,25,31H,14-17H2,1-4H3 INCHIAUX=KUNGZANNQKGWNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110980 SCANS=8546 66.743446 3867.0 72.376572 2953.0 76.4785 3375.0 118.656219 3979.0 162.664719 3209.0 300.210815 3030.0 461.638855 4189.0 463.21051 4193.0 464.218781 5773237.0 466.818573 4753.0 482.228149 41514.0 505.2453 108602.0 541.431641 3679.0 843.151672 3703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110981 PEPMASS=446.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(6-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-8-(2-pyridylmethylthio)-1,3,7 -trihydropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCc3ccccn3)n2Cc2c(F)cccc2Cl)n(C)c1=O INCHI=InChI=1S/C20H17ClFN5O2S/c1-25-17-16(18(28)26(2)20(25)29)27(10-13-14(21)7-5-8-15(13)22)19(24-17)30-11-12-6-3-4-9-23-12/h3-9H,10-11H2,1-2H3 INCHIAUX=CPJZOLJMYKSBPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110981 SCANS=8547 59.432751 3564.0 66.046761 6840.0 66.726624 3322.0 66.733856 4214.0 67.105263 3808.0 78.537827 3652.0 82.275749 3646.0 83.688744 3912.0 92.049507 4557.0 93.057503 882899.0 96.044746 6610.0 107.029587 6107.0 111.013832 22684.0 120.732697 3662.0 122.005859 5370.0 124.021622 666226.0 131.131958 3800.0 136.190277 4377.0 143.005966 3581706.0 156.985565 16969.0 170.016357 55093.0 175.066391 47154.0 176.07457 24048.0 184.032562 40360.0 195.343811 3760.0 199.078842 4135.0 200.087082 367357.0 211.043304 97873.0 213.077805 4536.0 216.058136 20053.0 235.055222 46137.0 238.053925 126255.0 239.037643 64461.0 245.049103 7077.0 245.103653 18530.0 261.090668 20676.0 263.061005 7268.0 266.020203 10658.0 266.049316 56114.0 269.09137 4628.0 270.098328 1479244.0 271.105835 14847.0 296.059601 85605.0 302.07016 23531.0 303.078156 316368.0 308.083221 4267.0 314.048615 23668.0 319.065002 43587.0 323.070282 477492.0 327.08136 6112.0 328.085358 6858.0 335.072968 6436.0 341.058716 6731.0 361.068207 56582.0 364.105042 4776.0 380.734802 4956.0 389.060791 44439.0 392.088867 6572.0 400.083618 18669.0 412.096375 121112.0 413.104218 126261.0 446.084625 8968735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110982 PEPMASS=468.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(6-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-8-(2-pyridylmethylthio)-1,3,7 -trihydropurine-2,6-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCc3ccccn3)n2Cc2c(F)cccc2Cl)n(C)c1=O INCHI=InChI=1S/C20H17ClFN5O2S/c1-25-17-16(18(28)26(2)20(25)29)27(10-13-14(21)7-5-8-15(13)22)19(24-17)30-11-12-6-3-4-9-23-12/h3-9H,10-11H2,1-2H3 INCHIAUX=CPJZOLJMYKSBPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110982 SCANS=8548 66.890717 2457.0 104.279633 3371.0 124.02153 17430.0 136.210342 2646.0 145.076263 5498.0 152.143539 30979.0 153.147202 4951.0 218.092682 5092.0 219.386169 2872.0 230.092041 20216.0 233.011353 5544.0 240.671463 2434.0 244.095184 4217.0 292.081909 18127.0 325.060547 76683.0 344.045166 21547.0 345.048157 3182.0 387.102112 115574.0 409.081543 22995.0 468.066742 522597.0 468.24353 72605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110983 PEPMASS=330.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(4-hydroxyphenyl)-4-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(O)cc2)c(=O)oc2ccc(Br)cc12 INCHI=InChI=1S/C16H11BrO3/c1-9-13-8-11(17)4-7-14(13)20-16(19)15(9)10-2-5-12(18)6-3-10/h2-8,18H,1H3 INCHIAUX=GUYIOBAUSCWMBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110983 SCANS=8549 62.269371 3553.0 65.039032 3234.0 77.656509 3170.0 91.054413 15022.0 94.041451 5796.0 98.984009 5555.0 102.04641 7650.0 103.054337 14520.0 107.04895 7836.0 115.054817 3903.0 118.041557 36626.0 119.049156 60675.0 121.028397 13856.0 131.048935 62681.0 147.043671 32950.0 152.063461 5011.0 165.069763 63645.0 168.96344 3801.0 178.077927 4491.0 179.085083 31660.0 180.093079 62660.0 180.965195 26568.0 181.064423 40504.0 190.077805 8293.0 191.086441 13522.0 192.964233 16111.0 193.065201 7794.0 195.081314 17184.0 196.087906 95646.0 196.959915 33518.0 198.938507 5495.0 205.065491 7329.0 206.072906 36073.0 207.080353 155767.0 208.088196 268850.0 208.959442 57651.0 209.058456 4895.0 209.967636 22417.0 210.066879 4000.0 210.938065 6650.0 223.074966 147023.0 224.083054 2019038.0 224.954391 119166.0 234.066849 19430.0 235.07515 14508.0 236.95578 14360.0 237.054779 62129.0 237.964478 5423.0 251.069336 31429.0 252.078003 46951.0 271.982208 22606.0 272.832275 3858.0 274.973663 7114.0 275.006683 82015.0 284.99173 12513.0 287.006958 7035.0 287.976715 26193.0 303.00116 222375.0 312.985626 96190.0 329.403931 4636.0 329.448761 16161.0 329.98877 13230.0 330.996063 12803591.0 332.555389 14796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110984 PEPMASS=328.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(4-hydroxyphenyl)-4-methylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(O)cc2)c(=O)oc2ccc(Br)cc12 INCHI=InChI=1S/C16H11BrO3/c1-9-13-8-11(17)4-7-14(13)20-16(19)15(9)10-2-5-12(18)6-3-10/h2-8,18H,1H3 INCHIAUX=GUYIOBAUSCWMBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110984 SCANS=8550 60.0602 2383.0 65.271309 2395.0 66.620537 2362.0 70.565033 2282.0 73.952477 2674.0 78.91864 390588.0 90.933372 14795.0 144.41037 2959.0 157.967911 2661.0 159.84523 2523.0 164.701172 2713.0 170.945572 5786.0 192.928986 15028.0 242.985519 10728.0 280.984314 12555.0 286.971924 5452.0 300.986969 291769.0 308.976746 21278.0 328.982208 2367787.0 536.810242 2565.0 546.943176 3318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110985 PEPMASS=352.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(4-hydroxyphenyl)-4-methylchromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(O)cc2)c(=O)oc2ccc(Br)cc12 INCHI=InChI=1S/C16H11BrO3/c1-9-13-8-11(17)4-7-14(13)20-16(19)15(9)10-2-5-12(18)6-3-10/h2-8,18H,1H3 INCHIAUX=GUYIOBAUSCWMBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110985 SCANS=8551 68.34906 2154.0 69.340698 2683.0 72.744873 1896.0 73.635811 2012.0 73.716118 2449.0 76.403923 2622.0 76.526993 2234.0 77.06575 2418.0 78.441833 2264.0 92.376007 3081.0 118.653427 2997.0 157.97052 2331.0 206.694839 2551.0 210.918518 3102.0 230.91922 2336.0 352.978302 199321.0 353.153809 3504.0 353.228912 12378.0 370.992706 2581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110986 PEPMASS=508.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-16(3)36-29(34)26-17(4)31-22-13-20(18-7-10-21(30)11-8-18)14-24(33)28(22)27(26)19-9-12-23(32)25(15-19)35-6-2/h7-12,15-16,20,27,31-32H,5-6,13-14H2,1-4H3 INCHIAUX=KYNXMUCTYHCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110986 SCANS=8552 82.406998 3553.0 83.013397 4239.0 91.018623 14073.0 91.295486 2735.0 95.013786 11421.0 108.021347 13742.0 109.02951 60235.0 111.008667 35188.0 112.98484 3983.0 115.336227 2944.0 123.008713 13959.0 124.01667 34530.0 127.285698 2949.0 137.060593 36418.0 139.004044 3724.0 146.81662 3500.0 149.048157 4665.0 158.061127 3344.0 185.414795 3909.0 206.118332 33310.0 235.926834 6419.0 252.058975 4983.0 257.996857 3035.0 258.113251 21717.0 268.053467 5831.0 270.069061 159120.0 274.49588 3198.0 296.047913 3818.0 304.654449 3027.0 304.910736 3219.0 312.123413 32375.0 314.058228 22459.0 355.097717 12824.0 360.081543 6632.0 370.121674 78260.0 376.074677 35881.0 377.081024 5774.0 378.090393 241111.0 390.05426 6036.0 404.068054 19871.0 405.075287 4087.0 408.132416 9987.0 434.114075 22578.0 450.148499 18800.0 452.124969 5195.0 464.126434 27381.0 479.148499 11269.0 508.189575 2838282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110987 PEPMASS=510.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-16(3)36-29(34)26-17(4)31-22-13-20(18-7-10-21(30)11-8-18)14-24(33)28(22)27(26)19-9-12-23(32)25(15-19)35-6-2/h7-12,15-16,20,27,31-32H,5-6,13-14H2,1-4H3 INCHIAUX=KYNXMUCTYHCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110987 SCANS=8553 55.988708 3337.0 62.49118 3108.0 66.740723 3748.0 85.40464 3061.0 92.374893 3373.0 104.285057 3735.0 108.969971 3731.0 150.054016 5852.0 176.07077 4608.0 178.031815 7428.0 178.04953 191463.0 204.06543 27086.0 271.075043 6947.0 289.625702 3826.0 298.062714 7825.0 316.072723 3050652.0 372.135223 3419413.0 436.13269 5695.0 510.19577 12000.0 523.774048 3522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110988 PEPMASS=532.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-16(3)36-29(34)26-17(4)31-22-13-20(18-7-10-21(30)11-8-18)14-24(33)28(22)27(26)19-9-12-23(32)25(15-19)35-6-2/h7-12,15-16,20,27,31-32H,5-6,13-14H2,1-4H3 INCHIAUX=KYNXMUCTYHCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110988 SCANS=8554 50.985619 2749.0 73.946938 3209.0 75.909767 3050.0 84.209351 3245.0 92.371712 4403.0 97.09996 3259.0 104.276932 4354.0 115.783501 2970.0 175.566513 3797.0 203.153687 3194.0 207.796219 18287.0 285.264709 3456.0 294.064575 128906.0 312.075409 44465.0 338.054413 183141.0 434.610291 3857.0 476.123108 136958.0 509.566437 3822.0 517.15741 4224.0 532.185181 4800438.0 550.190552 7568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110989 PEPMASS=554.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-16(3)36-29(34)26-17(4)31-22-13-20(18-7-10-21(30)11-8-18)14-24(33)28(22)27(26)19-9-12-23(32)25(15-19)35-6-2/h7-12,15-16,20,27,31-32H,5-6,13-14H2,1-4H3 INCHIAUX=KYNXMUCTYHCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110989 SCANS=8555 84.066116 2433.0 92.388496 3153.0 143.872986 2423.0 207.722931 9183.0 207.746323 6717.0 208.492859 3126.0 303.267944 2800.0 348.227173 2701.0 370.121277 3335.0 508.189636 64696.0 532.691895 2570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110990 PEPMASS=528.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3,4,5-triethoxyp henyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)N2CCC3(O)CCCCC3C2c2ccc(OC)cc2OC)cc(OCC)c1OCC INCHI=InChI=1S/C30H41NO7/c1-6-36-25-17-20(18-26(37-7-2)28(25)38-8-3)29(32)31-16-15-30(33)14-10-9-11-23(30)27(31)22-13-12-21(34-4)19-24(22)35-5/h12-13,17-19,23,27,33H,6-11,14-16H2,1-5H3 INCHIAUX=TYVRKGHAEUBDFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110990 SCANS=8556 51.97176 5060.0 60.542801 3957.0 67.054604 32053.0 72.927963 3982.0 73.9599 4546.0 81.070381 4454.0 92.385002 4146.0 96.958321 3618.0 109.10125 32157.0 125.060226 6447.0 133.909088 3724.0 136.112473 14855.0 151.075272 239533.0 153.018066 93802.0 153.054718 5053.0 165.09108 5060.0 181.030746 4105.0 181.049393 291510.0 209.080719 2217549.0 218.428436 4880.0 223.132034 4986.0 236.091782 5795.0 237.111923 5047087.0 249.147675 41982.0 250.107574 51604.0 254.137741 9365.0 257.153961 29269.0 262.107056 6457.0 264.123444 28490.0 270.111725 4628.0 275.163544 6032.0 278.138336 350770.0 280.153839 216847.0 286.107178 15734.0 288.12323 6740.0 290.13736 26543.0 296.130096 13116.0 297.136627 15467.0 298.140961 27393.0 299.150757 6144.0 300.123077 17266.0 310.142242 5810.0 314.138672 87086.0 315.147461 16952.0 316.15448 31047.0 327.183411 56027.0 328.153809 53544.0 342.170563 7111.0 343.177216 175009.0 344.184113 105862.0 346.237 9406.0 372.216522 5990556.0 390.226898 1845099.0 390.346283 16282.0 414.188904 8103.0 508.233643 23282.0 510.284332 104302.0 518.490173 4370.0 528.294983 502013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110991 PEPMASS=550.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3,4,5-triethoxyp henyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)N2CCC3(O)CCCCC3C2c2ccc(OC)cc2OC)cc(OCC)c1OCC INCHI=InChI=1S/C30H41NO7/c1-6-36-25-17-20(18-26(37-7-2)28(25)38-8-3)29(32)31-16-15-30(33)14-10-9-11-23(30)27(31)22-13-12-21(34-4)19-24(22)35-5/h12-13,17-19,23,27,33H,6-11,14-16H2,1-5H3 INCHIAUX=TYVRKGHAEUBDFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110991 SCANS=8557 60.346199 3603.0 73.955688 5119.0 92.38237 3474.0 104.288429 3930.0 121.964951 3412.0 136.214966 6089.0 161.969498 3522.0 213.053146 4219.0 221.814224 3674.0 280.130249 7697.0 312.15625 23441.0 488.200043 6254.0 504.145508 6772.0 506.214203 51317.0 521.240906 13658.0 522.156433 5185.0 535.258972 5863.0 546.933594 7659.0 550.277039 9622170.0 553.646912 6289.0 568.291382 14477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110992 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H19N5O2S/c1-4-11-7-5-6-10(2)13(11)20-12(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=ULGSYLSRXGDBDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110992 SCANS=8558 59.920059 3038.0 73.960052 3522.0 86.97699 3136.0 104.294327 3570.0 115.500267 3078.0 118.665787 4433.0 120.080872 36269.0 131.072845 5997.0 133.088043 3788.0 134.096298 14834.0 141.069351 3814.0 143.07309 35736.0 143.293549 3133.0 144.080719 78576.0 147.068314 4753.0 148.075607 57084.0 148.11174 29055.0 149.046158 4466.0 150.05336 4545.0 151.061737 25431.0 157.088058 6814.0 158.096329 184287.0 159.103912 36135.0 163.061371 23878.0 174.091537 13637.0 176.105682 4422.0 181.017502 317112.0 183.033173 7014.0 195.033295 1828305.0 197.049774 13143.0 213.043777 6152.0 222.171265 4174.0 223.028076 8224712.0 223.888611 5036.0 224.380203 4119.0 226.368469 3685.0 236.059738 7559.0 240.502747 3258.0 242.501953 3419.0 299.779114 4171.0 340.121857 144195.0 358.132416 1676778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110993 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H19N5O2S/c1-4-11-7-5-6-10(2)13(11)20-12(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=ULGSYLSRXGDBDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110993 SCANS=8559 51.060089 2421.0 57.974991 3114.0 69.167717 2707.0 79.317329 2286.0 82.416557 2688.0 93.084938 3254.0 95.595573 2402.0 149.046906 386659.0 152.028366 12248.0 165.041931 53480.0 172.077103 3564.0 179.00354 6279.0 180.011307 420999.0 181.019119 296926.0 193.019287 16997.0 195.034866 73338.0 206.064545 100535.0 221.01416 83756.0 282.136627 91101.0 313.113647 5373.0 323.24118 2746.0 356.118988 830046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110994 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H19N5O2S/c1-4-11-7-5-6-10(2)13(11)20-12(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=ULGSYLSRXGDBDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110994 SCANS=8560 53.070351 3054.0 66.749359 3422.0 66.991753 3089.0 82.403099 3154.0 82.888039 2836.0 89.409973 2913.0 92.383774 3835.0 92.588539 3768.0 104.293503 5045.0 123.127579 3318.0 136.223114 4286.0 166.308884 3923.0 168.457352 3006.0 173.043076 54060.0 186.051224 4619.0 204.007141 215714.0 205.015472 27931.0 213.038269 4449.0 217.015717 26768.0 230.060577 74546.0 231.086227 5137.0 245.009247 83636.0 380.114258 10775121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110995 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H19N5O2S/c1-4-11-7-5-6-10(2)13(11)20-12(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=ULGSYLSRXGDBDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110995 SCANS=8561 57.309769 2622.0 59.21912 2749.0 71.704857 3141.0 104.303429 4078.0 113.65419 3068.0 119.437866 2666.0 149.046982 19746.0 158.000977 3556.0 180.011505 17501.0 181.019608 21157.0 228.449371 2956.0 284.008759 3424.0 302.029266 3298.0 356.118835 118510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110996 PEPMASS=416.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methylphenyl)-4-(phenylcarbonyl)- 3-pyrrolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O INCHI=InChI=1S/C25H21NO5/c1-15-7-6-10-18(13-15)26-22(17-11-12-19(27)20(14-17)31-2)21(24(29)25(26)30)23(28)16-8-4-3-5-9-16/h3-14,22,27,29H,1-2H3 INCHIAUX=CPHZVLHSTZSKKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110996 SCANS=8562 50.015671 11259.0 53.039162 31793.0 56.232559 6252.0 61.91832 5931.0 77.038513 55810.0 81.0336 12542.0 95.049156 82291.0 104.287819 7656.0 104.753616 9278.0 105.033524 14700224.0 105.314629 8025.0 118.065018 12510.0 129.033356 171174.0 136.206055 6116.0 145.028549 39055.0 147.044067 10409.0 157.02858 61367.0 157.95993 6926.0 169.315445 6179.0 175.038803 40410.0 176.46756 6635.0 177.054535 670195.0 186.054825 128972.0 203.033981 23533.0 204.065491 402349.0 213.090683 235130.0 221.059723 33979.0 264.101562 1255114.0 274.085754 12777.0 279.088226 8616.0 279.857941 10350.0 281.080536 19436584.0 282.312408 10821.0 292.096405 1562787.0 294.111938 91155.0 299.091034 13682.0 309.075134 1121667.0 398.139465 53257.0 416.148682 1569001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110997 PEPMASS=414.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methylphenyl)-4-(phenylcarbonyl)- 3-pyrrolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O INCHI=InChI=1S/C25H21NO5/c1-15-7-6-10-18(13-15)26-22(17-11-12-19(27)20(14-17)31-2)21(24(29)25(26)30)23(28)16-8-4-3-5-9-16/h3-14,22,27,29H,1-2H3 INCHIAUX=CPHZVLHSTZSKKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110997 SCANS=8563 66.070007 9935.0 67.298424 11753.0 70.261223 11847.0 77.014198 14602.0 92.399017 14091.0 106.065979 22551.0 108.02166 397210.0 115.228592 10237.0 121.029182 42631.0 123.008499 13128.0 123.044594 53050.0 124.016571 137082.0 133.02916 13453.0 137.024323 112371.0 139.03949 23499.0 141.996155 9972.0 145.029221 185574.0 147.044449 51861.0 160.015518 12938.0 161.024231 789607.0 175.039505 108413.0 176.060715 10764.0 177.070633 52943.0 193.065735 78191.0 195.044922 764648.0 208.05246 52570.0 209.060364 270679.0 210.068741 901637.0 210.091583 114743.0 220.053284 10649.0 221.060547 1307818.0 222.067596 38365.0 223.076035 53760.0 225.093933 165408.0 237.055481 1706020.0 238.063461 13910013.0 240.1026 83027.0 249.055969 115596.0 251.07135 20320.0 252.040268 17618.0 253.086899 2839371.0 262.090149 12153.0 264.041534 14407.0 265.050568 545151.0 266.058289 1708772.0 270.053589 49714.0 280.068024 16655.0 281.081482 303253.0 294.079803 13554.0 337.095703 18303.0 370.103363 17612.0 399.111023 394353.0 411.943573 30928.0 413.123413 20314.0 414.134857 42155024.0 416.346649 42321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110998 PEPMASS=438.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methylphenyl)-4-(phenylcarbonyl)- 3-pyrrolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O INCHI=InChI=1S/C25H21NO5/c1-15-7-6-10-18(13-15)26-22(17-11-12-19(27)20(14-17)31-2)21(24(29)25(26)30)23(28)16-8-4-3-5-9-16/h3-14,22,27,29H,1-2H3 INCHIAUX=CPHZVLHSTZSKKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110998 SCANS=8564 53.835369 2373.0 60.540329 3562.0 63.15601 2843.0 66.745422 2816.0 82.395607 3286.0 104.291588 3820.0 107.292686 2754.0 116.151123 2639.0 166.22998 2969.0 194.22818 2634.0 195.065002 12427.0 213.174835 2806.0 314.078522 17799.0 359.428131 2627.0 415.127991 4305.0 438.130829 1539352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010110999 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3',5'-Triiodo-L-thyronine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010110999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010110999 SCANS=8565 55.48991 102064.0 56.96891 87953.0 60.788101 106059.0 70.878883 87112.0 73.978302 113151.0 82.42598 128121.0 84.789673 97421.0 92.408363 148798.0 104.048851 122968.0 107.081978 99061.0 111.155243 112062.0 116.495407 113613.0 117.057411 1214142.0 118.064346 358991.0 145.503021 104584.0 160.015396 806435.0 170.071518 189873.0 180.05603 379023.0 181.06337 109063.0 184.051605 2503074.0 196.074265 193141.0 197.059586 2108315.0 197.080307 364504.0 198.067215 6585891.0 207.067139 120913.0 208.050644 432757.0 208.072723 107594.0 210.068039 883304.0 211.036972 578038.0 212.04686 1044304.0 214.986115 96840.0 216.949646 1055600.0 219.937714 1179239.0 224.046646 199687.0 224.070023 2426398.0 225.05426 550227.0 225.077881 5267335.0 226.062057 1323001.0 232.945389 1362309.0 234.925003 728040.0 237.053925 165325.0 242.951477 138754.0 253.047699 108935.0 254.056747 1997945.0 259.955963 1046530.0 286.917236 558546.0 287.922455 142316.0 306.959656 577113.0 322.955292 838456.0 323.962402 207238.0 324.971436 2565859.0 334.955078 539961.0 335.963043 437265.0 338.950897 196726.0 349.96582 152670.0 350.975739 713309.0 351.982788 899003.0 352.965851 521461.0 358.840698 529936.0 362.951019 830714.0 380.961273 498391.0 414.828705 160878.0 437.860107 230553.0 448.857147 105876.0 450.867798 3808900.0 451.875854 1470416.0 461.863556 415756.0 462.867737 403594.0 465.85434 1211907.0 477.878296 573813.0 478.886719 6650680.0 479.868225 127092.0 507.86557 10357110.0 592.760132 2046036.0 605.790771 44532260.0 634.769836 2352702.0 651.796265 38571208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111000 PEPMASS=649.783 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3',5'-Triiodo-L-thyronine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111000 SCANS=8566 66.105118 45415.0 72.00885 2918392.0 73.986702 55113.0 87.736923 46731.0 106.580147 49445.0 126.905212 45116956.0 140.697998 43654.0 212.597946 73898.0 282.976624 48408.0 337.945129 45762.0 349.96991 58687.0 354.640625 52601.0 398.836853 94805.0 415.787781 53390.0 448.854492 1326012.0 461.863007 77272.0 477.878754 216964.0 505.852112 994963.0 517.177429 55345.0 521.868164 80357.0 522.877991 992177.0 576.761414 365634.0 632.756897 5343511.0 649.78363 26098348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111001 PEPMASS=685.759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3',5'-Triiodo-L-thyronine CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111001 SCANS=8567 59.724701 3070.0 60.31599 2750.0 67.357826 3501.0 72.008888 62507.0 82.432648 3682.0 87.749802 3503.0 89.031013 3277.0 104.330704 4065.0 107.913567 3131.0 122.42276 3034.0 126.905113 1061641.0 147.715607 3727.0 150.625458 3372.0 158.040222 3649.0 193.559235 3008.0 197.706161 3546.0 240.524582 3190.0 271.136047 3080.0 278.65152 3558.0 279.331879 3135.0 388.99054 3265.0 413.652191 3935.0 448.856934 28005.0 505.852081 7796.0 522.875122 24658.0 576.765259 6236.0 632.75708 95809.0 649.783875 1258867.0 675.362183 4025.0 685.759338 17700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111002 PEPMASS=443.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-adamantanylphenyl)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 INCHI=InChI=1S/C28H30N2O3/c31-26(30-25(27(32)33)12-21-16-29-24-4-2-1-3-23(21)24)20-5-7-22(8-6-20)28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,16-19,25,29H,9-15H2,(H,30,31)(H,32,33) INCHIAUX=TXXWXESCAGCJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111002 SCANS=8568 57.31464 2905.0 57.509392 2853.0 79.999672 3408.0 90.976509 3995.0 92.845383 3513.0 104.313873 3862.0 130.065109 61267.0 132.08049 21643.0 135.117432 5219.0 152.659805 3543.0 154.479553 3533.0 159.091568 619783.0 187.061615 3690.0 188.070709 42224.0 239.142715 4763201.0 256.168732 6178.0 296.162781 3291.0 327.911987 3495.0 328.013245 3326.0 397.226837 193612.0 425.222198 87219.0 425.28064 3797.0 426.204742 3039.0 443.232208 2803031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111003 PEPMASS=441.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-adamantanylphenyl)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 INCHI=InChI=1S/C28H30N2O3/c31-26(30-25(27(32)33)12-21-16-29-24-4-2-1-3-23(21)24)20-5-7-22(8-6-20)28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,16-19,25,29H,9-15H2,(H,30,31)(H,32,33) INCHIAUX=TXXWXESCAGCJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111003 SCANS=8569 66.173714 3111.0 106.626282 2649.0 116.050346 51915.0 128.376434 2881.0 142.065842 6862.0 170.243698 3228.0 186.055283 4194.0 227.638824 3275.0 254.154709 185054.0 255.139038 40138.0 266.154388 4028.0 268.170502 152917.0 274.99054 4449.0 280.170105 5180.0 294.149719 83184.0 304.914001 12308.0 304.981659 4075.0 312.1604 361643.0 354.979706 23920.0 370.215973 6153.0 379.216675 4529.0 397.228302 294849.0 420.970062 27050.0 440.987549 64753.0 441.218262 3258896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111004 PEPMASS=465.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-adamantanylphenyl)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 INCHI=InChI=1S/C28H30N2O3/c31-26(30-25(27(32)33)12-21-16-29-24-4-2-1-3-23(21)24)20-5-7-22(8-6-20)28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,16-19,25,29H,9-15H2,(H,30,31)(H,32,33) INCHIAUX=TXXWXESCAGCJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111004 SCANS=8570 50.83102 3221.0 55.606079 2780.0 58.661251 3123.0 63.8745 3292.0 105.069901 68032.0 106.073196 50858.0 107.076988 5615.0 118.681427 3322.0 140.991409 127554.0 141.003601 4639.0 141.994812 67766.0 142.997192 18896.0 159.478333 3410.0 181.073486 116194.0 182.05719 26523.0 185.432251 3799.0 200.901505 3063.0 210.053238 22793.0 239.143692 13082.0 279.138 3380.0 308.771271 3711.0 314.077271 7247.0 315.07843 28089.0 316.081573 32824.0 359.100006 5033.0 360.09964 60759.0 361.101868 90900.0 388.826294 3723.0 401.202576 4216.0 447.208527 4237.0 462.625305 5133.0 465.214905 6048644.0 467.822723 4949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111005 PEPMASS=883.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-adamantanylphenyl)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 INCHI=InChI=1S/C28H30N2O3/c31-26(30-25(27(32)33)12-21-16-29-24-4-2-1-3-23(21)24)20-5-7-22(8-6-20)28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,16-19,25,29H,9-15H2,(H,30,31)(H,32,33) INCHIAUX=TXXWXESCAGCJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111005 SCANS=8571 85.992249 4183.0 92.404861 5381.0 116.050339 62898.0 116.05706 3755.0 118.687401 4852.0 130.06633 5281.0 138.5466 4311.0 142.065826 6060.0 159.840088 4107.0 220.695953 4318.0 249.466278 4348.0 254.154755 150885.0 255.139526 41217.0 268.170502 146284.0 280.1698 6347.0 294.14978 91016.0 303.21405 8834.0 312.1604 425246.0 379.216187 6876.0 397.22821 331965.0 441.21817 5194327.0 665.355225 5068.0 883.444214 238404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111006 PEPMASS=389.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Br)c1 INCHI=InChI=1S/C16H12BrN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=BXXKQDBEWQIUBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111006 SCANS=8572 70.191254 3183.0 132.044357 1176872.0 133.051559 31193.0 145.040451 13833.0 150.054871 221655.0 162.000992 3710.0 171.975189 16624.0 172.075516 18766.0 183.975677 16229.0 191.027222 1055676.0 193.042267 4624.0 218.022186 6265.0 219.022079 9041500.0 371.98288 11574.0 389.989929 1445805.0 390.09671 170721.0 561.911011 3969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111007 PEPMASS=387.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Br)c1 INCHI=InChI=1S/C16H12BrN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=BXXKQDBEWQIUBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111007 SCANS=8573 57.975231 12001.0 74.036377 2728.0 78.918663 43336.0 82.398399 3988.0 92.373528 4582.0 102.100166 3833.0 123.448334 3149.0 145.040634 24666.0 161.036011 25027.0 169.960815 31704.0 177.012711 244837.0 177.030151 8115.0 189.012848 54153.0 191.028381 218359.0 194.955719 51112.0 217.007584 433657.0 234.067352 17627.0 313.993469 4434707.0 315.457184 3137.0 387.976044 1403161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111008 PEPMASS=411.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Br)c1 INCHI=InChI=1S/C16H12BrN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=BXXKQDBEWQIUBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111008 SCANS=8574 63.807629 2475.0 82.38755 4415.0 96.065742 2686.0 104.271027 3513.0 118.642143 2609.0 132.04425 4597.0 134.609558 2652.0 154.030441 3411.0 167.02002 3343.0 215.025375 4844.0 219.022415 12668.0 241.003891 41751.0 250.991348 2850.0 402.880432 2916.0 411.463562 73801.0 411.971924 3624583.0 755.487793 3492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111009 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)c(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O4/c1-4-10-14-13(9(7-18)16(19)25-17(14)21-20-10)8-5-11(23-2)15(22)12(6-8)24-3/h5-6,13,22H,4,19H2,1-3H3,(H,20,21) INCHIAUX=JUPMMNDREQFFNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111009 SCANS=8575 65.614166 3399.0 71.060593 3967.0 95.049294 3463.0 97.986504 3563.0 104.301231 4065.0 106.039688 4675.0 111.055191 3651.0 113.070869 55775.0 123.043701 25083.0 123.054932 27207.0 125.071198 29873.0 136.05011 3981.0 136.227005 4756.0 138.065781 18029.0 140.046692 18006.0 144.019775 6992.0 153.054428 62047.0 155.070023 156182.0 161.04541 52659.0 162.066513 5543.0 164.081665 97164.0 167.069489 4477.0 170.047104 26197.0 174.054199 44456.0 176.071442 3898.0 180.06514 22243.0 185.070969 4994.0 189.076797 2757248.0 190.080063 16460.0 197.125397 4184.0 198.04187 52273.0 202.072037 8371.0 206.082474 4749.0 207.064743 13920.0 210.866196 3847.0 215.080704 6604.0 216.052032 67083.0 216.08847 12538.0 217.060165 5707.0 217.096497 56556.0 220.108551 19336.0 222.075745 22904.0 228.065079 5869.0 230.081924 62947.0 231.075958 523812.0 232.083252 5268.0 232.915756 4167.0 233.056137 4335.0 233.091461 20424.0 237.088745 4535.0 244.083801 26917.0 245.092331 91588.0 246.075455 14204.0 247.074402 13885.0 247.107254 107967.0 249.086441 40252.0 249.12175 4004.0 254.09021 4991.0 255.073776 3820.0 255.099655 25597.0 256.082092 4259.0 260.08905 37705.0 261.087341 22466.0 262.094147 54001.0 263.101624 25704.0 265.082245 38285.0 268.069214 4651.0 271.070526 25683.0 271.10321 6028.0 272.101471 8065.0 277.117737 4726390.0 278.125702 100866.0 283.093384 24445.0 284.102295 25946.0 287.126678 22607.0 288.096924 64419.0 288.131104 7068.0 296.064178 5040.0 297.097931 21067.0 298.117249 18782.0 299.074463 12442.0 301.104645 54283.0 311.118408 29196.0 312.123169 24780.0 316.128357 659732.0 326.071289 7351.0 326.112244 93537.0 327.10733 5214.0 328.117889 27464.0 343.139343 5937040.0 344.797028 3832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111010 PEPMASS=365.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)c(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O4/c1-4-10-14-13(9(7-18)16(19)25-17(14)21-20-10)8-5-11(23-2)15(22)12(6-8)24-3/h5-6,13,22H,4,19H2,1-3H3,(H,20,21) INCHIAUX=JUPMMNDREQFFNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111010 SCANS=8576 61.54504 2447.0 63.41296 2266.0 66.751427 2743.0 68.352097 2574.0 116.362999 2787.0 350.097137 3285.0 365.121246 2592360.0 383.132416 3696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111011 PEPMASS=341.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)c(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O4/c1-4-10-14-13(9(7-18)16(19)25-17(14)21-20-10)8-5-11(23-2)15(22)12(6-8)24-3/h5-6,13,22H,4,19H2,1-3H3,(H,20,21) INCHIAUX=JUPMMNDREQFFNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111011 SCANS=8577 50.058189 2413.0 50.478001 2646.0 65.014069 64330.0 76.984398 3109.0 95.057564 2275.0 117.268806 2452.0 122.155823 2284.0 135.383087 2296.0 150.019684 3921.0 159.045044 3246.0 160.052475 5623.0 168.697556 2980.0 185.04631 3816.0 186.05307 2871.0 187.0625 45760.0 208.87529 2386.0 245.056564 37496.0 249.640594 2663.0 255.079041 5436.0 256.071472 9617.0 260.079956 9588.0 261.088562 13061.0 264.822021 2581.0 268.265991 2845.0 275.103943 28105.0 284.033539 4483.0 284.067383 61214.0 284.426849 3096.0 311.078461 204096.0 325.093842 50023.0 326.102051 204649.0 341.125427 1581147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111012 PEPMASS=556.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1 ,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C33H32ClNO5/c1-3-39-29-19-23(11-14-27(29)36)31-30(33(38)40-16-15-21-7-5-4-6-8-21)20(2)35-26-17-24(18-28(37)32(26)31)22-9-12-25(34)13-10-22/h4-14,19,24,31,35-36H,3,15-18H2,1-2H3 INCHIAUX=WPCIETQUBPSGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111012 SCANS=8578 51.719082 3387.0 66.80204 3614.0 67.018593 3056.0 73.964897 3608.0 91.018677 7079.0 92.392647 4427.0 95.013763 6795.0 106.065987 3125.0 108.021317 16949.0 109.029617 58047.0 109.782982 2801.0 111.008743 21119.0 119.123169 2811.0 123.008888 14119.0 124.016769 30595.0 127.835892 3253.0 133.850586 2923.0 137.060898 40628.0 139.003571 7416.0 147.032684 3152.0 150.056244 6842.0 158.061127 13867.0 164.003464 4657.0 211.24881 3442.0 239.058823 4632.0 252.058899 6168.0 254.037415 4491.0 254.11731 12569.0 270.069122 339054.0 298.028046 5121.0 306.113129 16759.0 314.059357 50894.0 360.079071 12863.0 360.124817 39531.0 364.072144 6630.0 376.074677 40097.0 377.080109 6497.0 378.090118 176712.0 390.05423 11518.0 403.097351 6543.0 404.067474 30808.0 405.077545 17303.0 408.136658 20052.0 418.12085 53494.0 434.114319 25525.0 452.12738 23887.0 498.144684 14236.0 512.125916 20406.0 527.151794 14933.0 556.189819 3075738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111013 PEPMASS=558.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1 ,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C33H32ClNO5/c1-3-39-29-19-23(11-14-27(29)36)31-30(33(38)40-16-15-21-7-5-4-6-8-21)20(2)35-26-17-24(18-28(37)32(26)31)22-9-12-25(34)13-10-22/h4-14,19,24,31,35-36H,3,15-18H2,1-2H3 INCHIAUX=WPCIETQUBPSGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111013 SCANS=8579 68.902122 3039.0 71.29969 3024.0 92.37986 3979.0 99.772499 3357.0 105.06971 38389.0 109.781387 3202.0 118.651131 3485.0 121.026718 2985.0 150.054321 7475.0 164.476562 3550.0 178.049683 164916.0 194.947556 3211.0 204.065094 16936.0 207.630127 15908.0 219.943817 3226.0 251.805695 4033.0 265.004913 3254.0 287.355621 3362.0 298.061584 16181.0 312.733368 3375.0 316.072815 1367280.0 329.602814 4597.0 420.135193 3036868.0 558.197937 4123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111014 PEPMASS=580.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1 ,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C33H32ClNO5/c1-3-39-29-19-23(11-14-27(29)36)31-30(33(38)40-16-15-21-7-5-4-6-8-21)20(2)35-26-17-24(18-28(37)32(26)31)22-9-12-25(34)13-10-22/h4-14,19,24,31,35-36H,3,15-18H2,1-2H3 INCHIAUX=WPCIETQUBPSGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111014 SCANS=8580 50.683151 2787.0 67.835571 2834.0 68.707397 3447.0 68.797493 3842.0 73.956123 3241.0 82.399521 3900.0 105.069527 3583.0 125.315117 3473.0 134.114655 3534.0 157.972595 3527.0 308.332214 3310.0 310.382477 4122.0 338.055359 5984.0 447.411163 3917.0 565.164124 4990.0 580.185242 4005121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111015 PEPMASS=602.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1 ,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C33H32ClNO5/c1-3-39-29-19-23(11-14-27(29)36)31-30(33(38)40-16-15-21-7-5-4-6-8-21)20(2)35-26-17-24(18-28(37)32(26)31)22-9-12-25(34)13-10-22/h4-14,19,24,31,35-36H,3,15-18H2,1-2H3 INCHIAUX=WPCIETQUBPSGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111015 SCANS=8581 54.245239 2438.0 57.702259 2578.0 73.810364 2543.0 80.997002 2703.0 94.230186 3086.0 115.305809 2856.0 145.927628 3088.0 170.025436 3085.0 207.654953 17117.0 257.554443 2848.0 270.069092 14883.0 336.459167 3158.0 378.090149 3273.0 496.552551 3468.0 556.189087 139543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111016 PEPMASS=481.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111016 SCANS=8582 51.685551 4350.0 57.034031 116341.0 61.57774 4266.0 63.023151 5613.0 65.002853 52842.0 68.997612 7462.0 81.034142 10540.0 83.013611 133588.0 85.673653 4482.0 92.389107 7988.0 93.034157 8634.0 95.013786 141863.0 96.993202 7362.0 107.013741 66798.0 109.029503 35704.0 110.000977 5592.0 111.008987 65027.0 118.665459 5689.0 121.029442 78680.0 122.03788 5226.0 123.008827 94744.0 123.045227 6255.0 124.016457 63107.0 125.024467 3724537.0 130.373062 5113.0 134.037323 12420.0 135.008163 5487.0 135.045227 20099.0 136.01651 11177.0 137.024536 64920.0 139.003571 59936.0 139.040009 45645.0 141.019974 7005.0 143.050476 9079.0 145.029327 30500.0 145.06575 5414.0 146.037369 72217.0 147.008957 60615.0 147.033981 6216.0 147.045258 63022.0 149.024536 123165.0 149.060791 46822.0 150.032196 11496.0 151.003799 581392.0 151.040009 10320.0 152.011581 860697.0 153.019562 149131.0 157.065399 8102.0 159.045349 62541.0 161.024399 22943.0 161.061035 63830.0 162.032776 9845.0 163.003983 44669.0 163.040359 35770.0 164.011551 10873.0 164.047653 58460.0 165.019257 86642.0 165.054642 7776.0 169.014236 32014.0 169.874573 5539.0 171.04538 55735.0 173.025024 18125.0 173.061218 20707.0 175.00415 24459.0 175.039978 52253.0 176.010956 7564.0 177.018921 44077.0 177.055862 5998.0 178.998688 1229843.0 179.07135 172531.0 181.014191 29490.0 183.045181 10104.0 185.06041 38359.0 187.040253 118344.0 188.048248 7721.0 189.018845 7974.0 189.056259 50139.0 190.02652 7211.0 191.034714 77792.0 192.043915 6364.0 193.01384 26159.0 193.051804 6291.0 199.040497 24824.0 201.056488 70309.0 202.064774 4789.0 203.035202 20985.0 205.051025 21080.0 208.462753 18866.0 211.040466 45063.0 212.047134 8685.0 213.056427 96484.0 214.027679 11055.0 214.063446 34116.0 215.035065 217387.0 215.069946 6871.0 216.042892 92173.0 217.014038 7976.0 217.051193 44712.0 218.022552 6188.0 227.035614 51294.0 228.044571 7664.0 229.050568 236711.0 230.05899 38387.0 231.030319 10544.0 231.066254 44216.0 233.045059 22495.0 239.036163 37445.0 240.044067 35542.0 241.050461 23771.0 243.028976 10749.0 245.044861 30156.0 255.030121 125679.0 255.062195 15140.0 256.038269 48156.0 257.045593 436126.0 258.053192 134453.0 259.06073 56742.0 268.039337 6668.0 269.045349 9749.0 271.024872 22331.0 271.059235 17065.0 272.032227 12197.0 273.04068 465295.0 273.0755 22429.0 274.047913 81757.0 275.056885 9081.0 283.024933 282511.0 284.032654 215315.0 285.040833 102534.0 287.058075 7668.0 289.073151 7977.0 297.038635 5909.0 299.056183 24319.0 301.035309 2212527.0 302.04303 162835.0 303.050568 19882.0 315.051331 9964.0 317.066101 11735.0 327.08786 7147.0 353.101685 7650.0 355.082825 143347.0 365.103455 6731.0 377.104736 11756.0 395.112671 20671.0 407.113464 39868.0 419.112671 34733.0 423.109772 86527.0 433.093292 60329.0 435.108002 174651.0 437.12439 140117.0 445.096283 42825.0 445.154785 5237.0 451.103455 297799.0 453.119232 1168825.0 463.103424 807531.0 481.114319 13200277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111017 PEPMASS=481.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111017 SCANS=8583 57.034119 15690.0 63.309021 2870.0 65.003052 4355.0 65.332527 2920.0 70.976807 2791.0 73.139503 3747.0 73.982979 3209.0 83.013718 13998.0 92.417313 3298.0 95.013657 16931.0 104.327827 2931.0 107.014076 5663.0 111.00882 12582.0 121.029457 4065.0 123.008324 11547.0 124.016441 4703.0 125.024391 483698.0 136.266891 4664.0 137.024506 5200.0 139.004364 5445.0 139.039963 4385.0 145.029968 4212.0 146.037094 6637.0 147.008575 5744.0 147.044373 10085.0 149.024414 20132.0 149.060043 5857.0 151.003693 83272.0 151.039566 3580.0 152.011414 112115.0 153.018982 25052.0 159.046066 4945.0 161.061356 6135.0 164.048523 4650.0 165.019348 12033.0 177.019608 3945.0 178.998611 166225.0 179.070724 22376.0 185.060074 4366.0 187.040176 14762.0 189.055283 6424.0 191.035034 5696.0 191.235474 3009.0 201.055893 14870.0 213.056366 10738.0 215.035095 26443.0 216.042526 6220.0 217.05162 3876.0 229.05072 31184.0 230.058914 6179.0 255.031952 20424.0 257.045868 58829.0 258.053223 16830.0 273.04068 65542.0 274.048218 5337.0 283.024384 37251.0 284.033997 28168.0 285.040466 15494.0 301.035248 322218.0 302.041931 23197.0 314.973053 3255.0 315.054138 4564.0 344.882996 3035.0 355.082611 12075.0 407.113739 3948.0 412.863312 5384.0 423.108002 16154.0 435.107391 20923.0 437.124817 15187.0 445.09494 4325.0 451.103912 38060.0 453.119141 142148.0 463.104187 87768.0 481.114197 1688375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111018 PEPMASS=483.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111018 SCANS=8584 66.745613 2590.0 73.955757 3796.0 75.119949 3129.0 77.425972 3184.0 91.05439 2971.0 96.024597 3554.0 103.054031 13910.0 109.02787 3593.0 111.007309 3955.0 111.043861 11925.0 119.04892 16592.0 121.028351 5254.0 121.064217 4355.0 123.0438 20030.0 124.05201 7216.0 127.03862 6437.0 130.041092 14571.0 131.049179 204744.0 133.028122 21639.0 133.064651 4142.0 135.04393 15187.0 137.059723 139742.0 139.038528 17127.0 147.044113 79012.0 149.023285 94473.0 149.059387 21915.0 150.067001 14813.0 151.039154 5098.0 151.075485 6754.0 153.018173 479851.0 159.043549 7124.0 161.059555 38524.0 162.067535 109840.0 163.075287 407634.0 165.054123 15557.0 167.034012 54129.0 171.028275 11597.0 175.038467 3357.0 177.054504 39623.0 179.032394 3730.0 179.069885 28365.0 180.077896 41338.0 187.0383 4981.0 189.054871 4024.0 195.028778 182613.0 195.082367 3130.0 197.159988 3698.0 201.053818 14126.0 203.033813 24222.0 211.075043 4290.0 213.054077 16496.0 215.032272 3193.0 217.415924 3023.0 223.074371 6661.0 227.034363 8840.0 229.049179 38575.0 237.053207 3960.0 239.06955 16110.0 241.049744 28853.0 242.055557 5779.0 251.069687 45272.0 253.084641 7512.0 255.065506 25688.0 255.095169 3272.0 257.044464 48812.0 257.073425 5440.0 269.045166 10989.0 269.080231 24503.0 270.087952 12163.0 271.06427 4134.0 271.095917 34065.0 281.081573 11028.0 283.028931 4155.0 283.059753 40575.0 283.09613 56266.0 285.038544 23082.0 285.070312 3641.0 287.052795 5967.0 295.059052 15335.0 301.106079 72206.0 303.048737 5200.0 309.075104 6156.0 311.054199 111650.0 313.069977 5259.0 315.048492 4770.0 321.035187 3280.0 321.073242 4974.0 329.064667 90846.0 341.065887 15856.0 351.084381 5704.0 359.07962 19187.0 363.087494 4892.0 379.116547 29441.0 387.085907 15150.0 391.117126 16214.0 407.111633 37581.0 415.079163 17580.0 417.09436 15208.0 419.111755 89385.0 423.106262 4609.0 429.092316 7166.0 433.090942 68487.0 435.106354 217605.0 437.121826 98701.0 447.10672 79366.0 453.118073 48989.0 465.117004 442338.0 483.126495 280275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111019 PEPMASS=483.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111019 SCANS=8585 60.5555 3222.0 64.611687 3003.0 64.92231 3378.0 68.419868 2892.0 68.997513 6026.0 91.054489 4404.0 95.648376 2857.0 98.922867 2924.0 102.046837 4569.0 103.054207 15990.0 104.319542 3176.0 107.049423 4044.0 111.007874 3881.0 111.036751 3591.0 111.043854 23736.0 118.690689 4124.0 119.048927 28976.0 121.028427 15268.0 121.064629 5980.0 123.044052 23099.0 124.051819 15538.0 127.038872 16594.0 130.041138 19439.0 131.049118 282061.0 133.028549 34205.0 133.064301 4034.0 135.044022 28895.0 137.059647 187194.0 139.03923 21280.0 147.043884 114722.0 149.023178 150319.0 149.059494 40662.0 150.067612 31405.0 151.038345 3773.0 151.075348 20196.0 152.08313 6640.0 153.018127 629226.0 154.026779 3387.0 159.044113 18015.0 160.050888 3760.0 161.023514 3293.0 161.059464 50986.0 162.067413 175117.0 163.075195 584825.0 165.054642 24859.0 167.033707 72769.0 168.713577 3097.0 171.02951 6613.0 177.018768 5275.0 177.054321 58764.0 178.062851 6746.0 179.033371 4635.0 179.069687 45940.0 180.078217 53068.0 185.059784 3653.0 187.038116 6293.0 195.02861 264705.0 201.05455 21375.0 203.016037 2920.0 203.034195 28006.0 211.074432 4753.0 213.053772 31545.0 223.074387 6933.0 227.03334 13104.0 229.049423 52580.0 231.065613 6597.0 237.05632 5547.0 238.062042 3551.0 239.070618 20865.0 241.048431 49873.0 242.057083 7829.0 243.067261 3872.0 251.070236 52327.0 253.086212 14052.0 255.065628 25413.0 257.043915 91976.0 259.060425 6154.0 259.09848 4438.0 263.070831 4345.0 267.064819 6199.0 269.044891 12555.0 269.080688 25219.0 269.685181 3778.0 270.089172 12689.0 271.096008 45196.0 279.065063 5469.0 281.0802 14099.0 282.088531 4353.0 283.060211 46979.0 283.096863 62096.0 285.039062 23931.0 285.073761 11759.0 287.054016 6890.0 295.059692 20857.0 295.094299 5060.0 297.039642 4304.0 301.069397 5351.0 301.107056 90392.0 303.371796 6134.0 309.075043 6342.0 311.054504 136681.0 311.084442 5037.0 313.069122 13761.0 315.05069 5371.0 321.073517 4391.0 323.055786 14273.0 329.064972 116786.0 341.062958 23862.0 358.086975 3317.0 359.080658 18597.0 363.085785 11610.0 379.115051 39697.0 387.084412 26391.0 389.100464 4104.0 391.116974 26714.0 407.111481 60616.0 409.128235 11955.0 415.082214 20212.0 417.097198 18749.0 419.111877 105766.0 429.09613 7772.0 433.091339 99997.0 435.106567 261974.0 437.122253 148878.0 447.106476 124866.0 453.116119 65186.0 465.11731 558678.0 469.212341 3507.0 483.127625 435062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111020 PEPMASS=963.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111020 SCANS=8586 82.407967 6074.0 85.747849 3831.0 92.386543 5732.0 95.014 6507.0 104.300827 4064.0 125.024269 246832.0 139.003922 4356.0 149.024078 4414.0 151.003616 42877.0 152.011383 45817.0 153.01915 10121.0 159.005936 3740.0 178.998352 84168.0 202.456924 4238.0 215.035309 16548.0 229.050888 6950.0 257.046051 22951.0 273.039917 37595.0 283.026611 8488.0 284.033325 22628.0 285.04187 7103.0 301.035248 156168.0 355.081482 4498.0 423.112183 9309.0 435.108093 6487.0 451.102631 6262.0 453.120148 41972.0 463.102478 35926.0 481.114319 1864126.0 482.116364 16564.0 483.12088 5070.0 610.963989 5086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111021 PEPMASS=963.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111021 SCANS=8587 73.981071 5309.0 92.410522 3899.0 95.887871 3635.0 107.04969 4408.0 113.926201 4009.0 118.896912 4171.0 125.024368 143694.0 151.003769 10180.0 151.9991 6025.0 152.010651 33444.0 158.030594 4360.0 178.998535 47132.0 179.072189 5006.0 211.724869 4985.0 229.050507 8738.0 257.047913 9380.0 273.039276 19070.0 283.024414 5887.0 301.035217 97220.0 435.103088 4607.0 453.122406 23457.0 463.102936 21292.0 481.114166 1154498.0 502.669617 4317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111022 PEPMASS=369.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1726879 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC INCHI=InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15?,16?,21-,22-/m1/s1 INCHIAUX=PEUUVVGQIVMSAW-KFDDOUNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111022 SCANS=8588 54.09454 2784.0 55.941021 2866.0 57.22715 2681.0 62.742088 3003.0 71.049561 5531.0 75.044197 4032.0 136.051666 37106.0 139.075317 10800.0 148.052399 2936.0 149.059174 3182.0 150.869797 3004.0 151.075241 728852.0 163.074951 15536.0 165.054581 17621.0 165.090881 51697.0 167.070282 12944.0 172.088348 19211.0 174.067551 26377.0 175.075027 5999.0 177.091003 28235.0 179.070023 99733.0 181.086273 14476.0 188.082886 59743.0 189.090836 207439.0 190.098923 5217.0 191.070282 67169.0 191.10614 38033.0 193.085724 29237.0 200.167084 3132.0 201.090805 231939.0 203.106461 106413.0 205.085709 6219.0 213.090637 18875.0 215.106155 6313.0 224.082794 12254.0 231.101212 188338.0 245.096436 4063.0 253.085312 14538.0 255.100723 70699.0 261.09198 12709.0 262.099426 6572.0 267.100647 3785.0 268.076019 4402.0 268.108704 124198.0 269.080322 24359.0 273.090027 4720.0 275.106445 5729.0 276.113678 16841.0 277.089172 4667.0 277.120544 26258.0 283.095947 159852.0 284.103638 100282.0 284.138519 3356.0 288.114594 16999.0 289.086334 9722.0 289.121033 60364.0 292.111145 10656.0 293.117126 40064.0 294.122284 5828.0 295.096283 4117.0 296.102783 14475.0 298.119385 750256.0 299.127197 354698.0 304.1091 13917.0 305.116516 126375.0 306.127106 3587.0 307.132141 30213.0 308.140381 28828.0 309.111298 19777.0 309.146362 3968.0 311.127136 176630.0 311.168091 6238.0 313.143585 5480.0 319.13205 132062.0 320.140045 298566.0 321.11145 58173.0 321.150116 5609.0 323.127289 7015.0 324.135254 91405.0 325.142792 24122.0 335.127258 11826.0 336.13446 97078.0 337.142639 6480.0 338.15033 6025.0 339.158386 160282.0 341.17392 56265.0 351.158295 768614.0 369.168884 1220457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111023 PEPMASS=387.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1726879 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC INCHI=InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15?,16?,21-,22-/m1/s1 INCHIAUX=PEUUVVGQIVMSAW-KFDDOUNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111023 SCANS=8589 57.591091 2350.0 64.852074 2213.0 65.10083 2046.0 67.659271 2391.0 82.403137 3845.0 92.383972 4012.0 151.075302 95822.0 152.078278 3506.0 159.48381 2469.0 164.082962 10720.0 165.054535 28441.0 165.068222 3028.0 165.087891 10830.0 166.058243 15054.0 167.07135 3106.0 172.088287 3193.0 177.091171 19923.0 178.094421 13109.0 179.07132 4011.0 188.082932 9735.0 189.090958 25592.0 193.085114 3182.0 201.090698 55447.0 203.105972 18300.0 209.343826 5928.0 216.305237 2621.0 219.100449 2855.0 231.101089 40056.0 235.91069 2514.0 268.109955 3330.0 276.115051 3252.0 277.123077 3284.0 283.097931 3940.0 284.105103 4090.0 289.121735 3584.0 293.115936 3844.0 298.119232 51797.0 299.12561 18652.0 305.117706 12270.0 307.131287 2849.0 308.140106 4907.0 309.115021 3189.0 311.127289 9887.0 319.130859 10311.0 320.139252 18763.0 321.111572 4518.0 324.135193 13342.0 336.136047 5345.0 339.157959 32057.0 351.158295 94974.0 356.157013 5040.0 369.168854 119461.0 372.112152 3525.0 387.18457 26555.0 387.232605 5947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111024 PEPMASS=427.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(fluoren-9-ylmethoxy)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21 INCHI=InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1 INCHIAUX=MGHMWKZOLAAOTD-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111024 SCANS=8590 56.938629 3612.0 60.940491 3059.0 92.397118 4834.0 103.971764 3241.0 104.306686 3680.0 117.057861 4036.0 118.065147 28692.0 119.08503 6440.0 130.065201 72429.0 132.080658 67023.0 144.080704 78554.0 146.060028 508696.0 148.6595 3391.0 159.09166 340405.0 160.076874 4271.0 169.075943 22181.0 170.059891 42903.0 171.604828 3338.0 178.077698 107832.0 179.085495 4043049.0 185.070999 13368.0 187.086685 81772.0 188.070511 2470918.0 201.076965 4227.0 203.081329 19570.0 205.097107 1380290.0 211.278748 4903.0 229.568253 3817.0 231.075974 91562.0 249.086746 394964.0 293.589203 14487.0 308.142731 7950.0 310.159973 3700.0 337.17218 5449.0 366.148132 89742.0 381.159576 4628.0 383.174591 89285.0 388.843109 3567.0 427.164276 625005.0 427.664062 16786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111025 PEPMASS=449.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(fluoren-9-ylmethoxy)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21 INCHI=InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1 INCHIAUX=MGHMWKZOLAAOTD-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111025 SCANS=8591 51.554878 2719.0 67.299606 2663.0 80.713211 2846.0 92.398567 3448.0 94.888763 3037.0 95.010117 3050.0 96.005699 6122.0 102.561852 3330.0 119.085022 4597.0 178.078323 3895.0 179.08551 64041.0 180.088898 5293.0 181.073517 365203.0 182.057098 14863.0 210.052277 15668.0 227.077911 32468.0 252.110855 3840.0 263.067596 172147.0 446.69693 4674.0 449.146759 4247741.0 451.615784 5857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111026 PEPMASS=851.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(fluoren-9-ylmethoxy)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21 INCHI=InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1 INCHIAUX=MGHMWKZOLAAOTD-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111026 SCANS=8592 60.555328 4876.0 60.584381 3760.0 64.059593 4483.0 65.121361 3923.0 72.008698 90719.0 74.024353 45207.0 100.003967 108145.0 104.3162 5135.0 116.050484 284481.0 130.066345 38766.0 136.245132 5765.0 142.066162 345131.0 145.141769 4149.0 157.07695 8541.0 159.092819 169849.0 161.047928 4697.0 172.086716 3928.0 181.355469 4126.0 185.072372 16975.0 186.05603 271234.0 203.082703 5749022.0 225.46907 5087.0 229.061844 1167382.0 425.150909 52967.0 491.912537 4619.0 675.049072 4393.0 708.78009 4961.0 851.308228 15518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111027 PEPMASS=425.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(fluoren-9-ylmethoxy)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21 INCHI=InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1 INCHIAUX=MGHMWKZOLAAOTD-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111027 SCANS=8593 62.216099 2199.0 66.251289 2352.0 68.995537 2613.0 72.008949 13601.0 81.958237 2547.0 100.004158 20350.0 112.98558 2818.0 115.55127 2516.0 116.050613 26295.0 116.184921 3479.0 118.680283 2832.0 130.067139 2529.0 142.066315 39514.0 144.691895 2705.0 158.98912 2655.0 159.093323 5197.0 180.989227 3354.0 186.056274 32595.0 201.979553 2672.0 203.082764 285050.0 204.989944 4822.0 207.969254 16430.0 229.061874 165217.0 229.087143 5462.0 254.987823 3710.0 335.975525 3168.0 340.983429 3165.0 354.985077 2973.0 380.977539 2872.0 395.139679 58068.0 404.97644 33818.0 424.983765 58247.0 425.150452 57105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111028 PEPMASS=346.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=WUPIACNYWZGDGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111028 SCANS=8594 57.068298 2915.0 58.452438 2480.0 65.515877 2946.0 87.278633 2830.0 92.367378 3112.0 104.276657 4592.0 124.07502 4380.0 132.043839 3608.0 136.075592 57309.0 137.045914 3781.0 147.067871 41503.0 149.045395 4613.0 150.054169 4399.0 151.061249 7309.0 162.054688 6259.0 164.070007 18052.0 181.017517 205301.0 183.034042 4808.0 195.03334 1061691.0 213.043777 6476.0 223.028122 5326759.0 236.059006 3659.0 259.40271 3012.0 328.085419 19308.0 346.09613 358435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111029 PEPMASS=344.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=WUPIACNYWZGDGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111029 SCANS=8595 52.204189 3088.0 56.951359 2643.0 57.97509 5498.0 60.540871 2856.0 72.485092 3075.0 79.029533 14181.0 92.382584 3285.0 93.013092 2720.0 96.129936 2641.0 106.040909 5086.0 134.022995 3472.0 146.024261 4580.0 149.046463 782037.0 152.028397 27052.0 165.041626 24012.0 177.996628 52875.0 179.004013 106463.0 180.010773 1026983.0 181.01857 426542.0 193.018661 51902.0 193.03569 5174.0 194.027618 219284.0 195.034149 247031.0 221.013489 184771.0 254.067993 4375.0 270.099243 192192.0 301.076477 20616.0 310.09552 3327.0 344.082031 1986820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111030 PEPMASS=368.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=WUPIACNYWZGDGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111030 SCANS=8596 55.68293 3109.0 82.390167 3098.0 128.369446 3501.0 133.144226 3251.0 147.307175 2716.0 173.043213 20543.0 186.052368 5961.0 204.007263 130461.0 213.038101 6524.0 217.014938 4304.0 218.024689 3589.0 245.009567 94142.0 353.053833 7037.0 366.062592 3949.0 366.258362 4398.0 367.566193 6541.0 368.077911 6627228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111031 PEPMASS=689.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=WUPIACNYWZGDGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111031 SCANS=8597 50.938568 3273.0 54.583649 3207.0 77.762222 2754.0 82.403053 3754.0 101.482147 3076.0 104.290756 3548.0 118.659286 3465.0 118.667992 2828.0 132.596268 2863.0 149.046997 29399.0 180.010864 32964.0 181.019577 13672.0 195.035477 3984.0 208.566895 12686.0 264.374451 3260.0 270.099091 3942.0 296.393036 2892.0 302.726257 3252.0 344.082214 184676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111032 PEPMASS=442.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-{4-[(6-ethoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2, 5-dioxo(1,3-diazolidinyl)}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1C=C1N=C(O)N(CC(=O)Nc3ccc(Cl)cc3)C1=O)OCO2 INCHI=InChI=1S/C21H18ClN3O6/c1-2-29-16-9-18-17(30-11-31-18)8-12(16)7-15-20(27)25(21(28)24-15)10-19(26)23-14-5-3-13(22)4-6-14/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,28)/b15-7+ INCHIAUX=XMEDUQCULUWRPH-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111032 SCANS=8598 60.539188 11485.0 62.233829 11594.0 73.964043 20305.0 85.494926 14008.0 92.390663 15315.0 97.00415 319049.0 98.011681 15320.0 99.019867 116072.0 108.021294 84492.0 109.003601 21004.0 110.012489 14080.0 110.269447 12653.0 111.737747 12592.0 115.219849 12944.0 122.036842 58229.0 123.010406 15748.0 123.019173 94986.0 126.011337 57222.0 130.032715 15487.0 131.037308 15651.0 132.021484 25777.0 133.029053 26429.0 134.025299 23190.0 144.706741 16405.0 146.024338 146474.0 146.036911 272918.0 147.032227 291323.0 148.016342 79809.0 148.04007 19622.0 149.023941 32888.0 149.047775 89545.0 151.051086 23823.0 160.040207 90005.0 161.024429 184326.0 162.031937 88863.0 164.034592 18037.0 165.019714 22320.0 166.006485 270767.0 169.039124 14477.0 174.018707 87265.0 174.032501 50316.0 175.027222 2556784.0 176.019135 21190.0 176.035202 415481.0 177.043152 132139.0 181.016846 80758.0 183.032242 72476.0 186.01944 15731.0 187.014359 77188.0 187.051453 20488.0 188.035187 156482.0 188.052704 12816.0 189.021057 18573.0 189.043137 402262.0 199.051865 18344.0 201.030991 61375.0 202.014526 460276.0 203.022369 135586.0 204.030106 499746.0 204.066147 77334.0 205.03717 21182.0 208.004242 55512.0 209.012207 1834981.0 213.031067 118750.0 214.037704 119447.0 215.024124 38049.0 215.045807 364097.0 216.014847 130394.0 217.039673 417928.0 229.025116 32106.0 230.009918 15128.0 231.016251 59716.0 231.04071 156976.0 232.047775 405892.0 236.275681 14839.0 241.025375 29477.0 242.032394 112893.0 243.016678 33541.0 243.040649 448177.0 244.016342 20973.0 245.019516 127319.0 246.028275 22233.0 247.03833 18249.0 257.020844 49168.0 259.036957 138652.0 260.043549 1972924.0 261.086548 30587.0 264.038391 745540.0 269.020447 77058.0 272.056244 131833.0 275.065857 56413.0 287.06604 18514.0 288.079285 16145.0 289.082794 560737.0 292.033539 5753238.0 304.05014 27382.0 315.062622 208270.0 327.040558 28551.0 342.0401 81669.0 345.895935 18784.0 355.035309 148797.0 366.027496 21597.0 368.044067 52635.0 383.030212 31227.0 384.03894 330865.0 385.047119 568162.0 386.054901 27152.0 396.033752 27636.0 412.0336 254736.0 413.041412 8603873.0 414.09137 427296.0 439.651428 18406.0 442.080933 48535788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111033 PEPMASS=444.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-{4-[(6-ethoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2, 5-dioxo(1,3-diazolidinyl)}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1C=C1N=C(O)N(CC(=O)Nc3ccc(Cl)cc3)C1=O)OCO2 INCHI=InChI=1S/C21H18ClN3O6/c1-2-29-16-9-18-17(30-11-31-18)8-12(16)7-15-20(27)25(21(28)24-15)10-19(26)23-14-5-3-13(22)4-6-14/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,28)/b15-7+ INCHIAUX=XMEDUQCULUWRPH-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111033 SCANS=8599 58.0653 13612.0 63.615471 9898.0 66.160469 8379.0 66.743393 8537.0 67.703743 8407.0 72.485283 10180.0 73.952881 10650.0 79.309013 9361.0 86.37558 8762.0 104.282333 11725.0 112.837158 9464.0 128.02623 14331.0 140.025894 41987.0 151.039154 8208.0 160.075272 40911.0 176.033585 430746.0 176.0495 15118.0 177.018036 11119.0 187.051239 11418.0 188.033783 21325.0 188.07016 20642.0 202.014328 14256.0 202.049149 44230.0 203.044876 195869.0 204.028854 285761.0 204.064087 10989.0 205.036041 21271.0 206.044006 22675.0 218.044098 14363.0 218.080399 22936.0 220.063309 9148.0 230.00647 9246.0 230.044525 62951.0 231.015732 185008.0 231.039886 175115.0 231.075531 54667.0 232.023544 15597790.0 233.067505 15590.0 243.040268 84410.0 244.046616 152455.0 246.075165 19794.0 259.070709 986130.0 260.055511 1729602.0 261.050262 51537.0 261.085236 19367.0 277.080017 15524.0 289.081177 19263000.0 290.362915 13763.0 307.058716 19226.0 307.091431 1177099.0 317.075867 6682077.0 330.107727 318358.0 349.138794 78267.0 398.046722 9990.0 426.08429 283680.0 434.517822 9594.0 444.094421 12361581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111034 PEPMASS=466.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-{4-[(6-ethoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2, 5-dioxo(1,3-diazolidinyl)}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1C=C1N=C(O)N(CC(=O)Nc3ccc(Cl)cc3)C1=O)OCO2 INCHI=InChI=1S/C21H18ClN3O6/c1-2-29-16-9-18-17(30-11-31-18)8-12(16)7-15-20(27)25(21(28)24-15)10-19(26)23-14-5-3-13(22)4-6-14/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,28)/b15-7+ INCHIAUX=XMEDUQCULUWRPH-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111034 SCANS=8600 60.195789 3314.0 70.149246 3790.0 73.952454 4803.0 75.170059 3307.0 82.401009 4166.0 96.054718 4113.0 110.947746 3966.0 120.05336 3672.0 120.369797 3849.0 143.551712 3853.0 210.358307 5860.0 232.022797 7424.0 289.080383 4681.0 437.036896 179750.0 463.479034 6781.0 466.076477 14254669.0 468.689178 7239.0 484.084656 18363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111035 PEPMASS=885.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-{4-[(6-ethoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2, 5-dioxo(1,3-diazolidinyl)}acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1C=C1N=C(O)N(CC(=O)Nc3ccc(Cl)cc3)C1=O)OCO2 INCHI=InChI=1S/C21H18ClN3O6/c1-2-29-16-9-18-17(30-11-31-18)8-12(16)7-15-20(27)25(21(28)24-15)10-19(26)23-14-5-3-13(22)4-6-14/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,28)/b15-7+ INCHIAUX=XMEDUQCULUWRPH-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111035 SCANS=8601 64.193207 3782.0 66.74836 4356.0 82.404961 4293.0 92.384804 4074.0 93.850403 3666.0 104.293343 5337.0 145.063614 3923.0 190.206314 3857.0 209.012054 8146.0 292.033569 40366.0 413.041138 44159.0 442.080597 381130.0 447.956512 3776.0 559.546082 4693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111036 PEPMASS=319.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-methyl(2-furyl))-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)o1 INCHI=InChI=1S/C18H12N2O4/c1-9-6-7-13(22-9)14-11(8-19)17(20)24-16-10-4-2-3-5-12(10)23-18(21)15(14)16/h2-7,14H,20H2,1H3 INCHIAUX=VECGPYYDRAAGSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111036 SCANS=8602 50.468559 2052.0 50.90559 2645.0 65.014221 576684.0 73.953781 2268.0 82.398407 2580.0 86.884171 2001.0 88.890099 2528.0 90.951271 2234.0 92.377037 2609.0 112.985512 8750.0 118.992401 42717.0 130.321014 2184.0 168.989319 35192.0 175.244415 2217.0 209.013229 5598.0 230.987244 4928.0 232.98468 4410.0 254.985641 10340.0 278.98587 4416.0 289.916473 2323.0 298.971893 15986.0 318.97995 278332.0 643.825439 2435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111037 PEPMASS=343.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-methyl(2-furyl))-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)o1 INCHI=InChI=1S/C18H12N2O4/c1-9-6-7-13(22-9)14-11(8-19)17(20)24-16-10-4-2-3-5-12(10)23-18(21)15(14)16/h2-7,14H,20H2,1H3 INCHIAUX=VECGPYYDRAAGSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111037 SCANS=8603 52.954109 2019.0 55.47163 2322.0 86.221687 2381.0 89.571777 2275.0 92.372307 3058.0 110.319633 2255.0 112.010918 2069.0 126.275574 2894.0 130.218872 2872.0 165.023117 2545.0 168.232758 2476.0 205.559631 2347.0 233.542786 2251.0 343.068481 611652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111038 PEPMASS=321.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-methyl(2-furyl))-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)o1 INCHI=InChI=1S/C18H12N2O4/c1-9-6-7-13(22-9)14-11(8-19)17(20)24-16-10-4-2-3-5-12(10)23-18(21)15(14)16/h2-7,14H,20H2,1H3 INCHIAUX=VECGPYYDRAAGSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111038 SCANS=8604 64.830254 3122.0 73.940598 3719.0 76.574623 2615.0 83.049187 6650.0 121.028458 59912.0 125.349663 2613.0 133.028809 2658.0 135.043991 31082.0 136.185379 3166.0 144.043777 11711.0 145.075867 4344.0 151.966095 3241.0 158.047165 4021.0 159.054672 13383.0 165.070175 35809.0 167.132095 2655.0 171.055389 4361.0 173.070526 32638.0 192.080627 35076.0 199.049545 10742.0 201.044418 5162.0 201.065979 121206.0 213.054565 180068.0 227.045074 167042.0 227.068375 6854.0 236.070465 152523.0 239.044968 1226619.0 243.652359 3075.0 245.055496 1006326.0 247.086319 3487.0 252.065018 5749.0 255.064911 535005.0 256.070648 4207.0 275.080353 11841.0 278.081451 49280.0 279.074219 65159.0 281.06778 5642.0 293.091248 2759.0 294.076447 21399.0 303.075714 109563.0 304.059967 5901.0 306.059326 9794.0 313.729004 2937.0 321.0867 898432.0 321.163574 31001.0 343.503601 2892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111039 PEPMASS=355.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-methyl(2-furyl))-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)o1 INCHI=InChI=1S/C18H12N2O4/c1-9-6-7-13(22-9)14-11(8-19)17(20)24-16-10-4-2-3-5-12(10)23-18(21)15(14)16/h2-7,14H,20H2,1H3 INCHIAUX=VECGPYYDRAAGSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111039 SCANS=8605 57.29166 1929.0 60.043781 1989.0 61.800449 2405.0 65.014099 257930.0 66.743294 2048.0 75.935516 2480.0 82.400513 2279.0 104.289726 2283.0 123.62442 2406.0 171.560135 2704.0 204.989487 5242.0 270.980835 9656.0 290.98822 3955.0 319.072205 11523.0 354.978821 33399.0 355.212952 9883.0 362.005219 2548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111040 PEPMASS=332.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxyphenyl)-5-oxo-6-hydro-4H-pyrano[3,2-c]quinoline-3-carbonit rile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(O)nc3ccccc23)C1c1cccc(O)c1 INCHI=InChI=1S/C19H13N3O3/c20-9-13-15(10-4-3-5-11(23)8-10)16-17(25-18(13)21)12-6-1-2-7-14(12)22-19(16)24/h1-8,15,23H,21H2,(H,22,24) INCHIAUX=SYHDWWGHFGWVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111040 SCANS=8606 64.104736 3774.0 82.40155 2819.0 84.808617 3220.0 88.101898 3186.0 120.044273 44324.0 131.45546 3687.0 139.634155 3522.0 162.055298 4505.0 163.114761 3612.0 168.687088 3430.0 172.744858 3033.0 211.049133 6771.0 220.052185 10176.0 220.073822 7765.0 237.113907 15012.0 238.060669 8538419.0 239.014511 8532.0 239.041031 4620.0 266.079651 5332.0 287.079315 7145.0 288.064758 4612.0 292.08374 31205.0 305.091309 144968.0 314.089569 4665.0 315.0755 52405.0 330.540253 4037.0 332.102203 3189355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111041 PEPMASS=330.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxyphenyl)-5-oxo-6-hydro-4H-pyrano[3,2-c]quinoline-3-carbonit rile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(O)nc3ccccc23)C1c1cccc(O)c1 INCHI=InChI=1S/C19H13N3O3/c20-9-13-15(10-4-3-5-11(23)8-10)16-17(25-18(13)21)12-6-1-2-7-14(12)22-19(16)24/h1-8,15,23H,21H2,(H,22,24) INCHIAUX=SYHDWWGHFGWVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111041 SCANS=8607 65.014183 1110487.0 71.933121 2686.0 76.313293 2321.0 92.401337 3298.0 118.688751 2895.0 127.961067 2454.0 230.634094 2516.0 246.055786 3100.0 260.071777 129434.0 261.85144 4748.0 262.075165 3499.0 264.066376 76352.0 264.096069 4133.0 276.066925 17074.0 285.068359 3255.0 289.06366 4863.0 290.069733 211285.0 303.07724 216004.0 313.061737 14157.0 314.069733 290909.0 330.08847 431495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111042 PEPMASS=354.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxyphenyl)-5-oxo-6-hydro-4H-pyrano[3,2-c]quinoline-3-carbonit rile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(O)nc3ccccc23)C1c1cccc(O)c1 INCHI=InChI=1S/C19H13N3O3/c20-9-13-15(10-4-3-5-11(23)8-10)16-17(25-18(13)21)12-6-1-2-7-14(12)22-19(16)24/h1-8,15,23H,21H2,(H,22,24) INCHIAUX=SYHDWWGHFGWVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111042 SCANS=8608 51.53767 2408.0 110.505791 2567.0 110.638359 2530.0 176.306808 2566.0 354.08429 1872547.0 372.095734 4679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111043 PEPMASS=376.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxyphenyl)-5-oxo-6-hydro-4H-pyrano[3,2-c]quinoline-3-carbonit rile CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(O)nc3ccccc23)C1c1cccc(O)c1 INCHI=InChI=1S/C19H13N3O3/c20-9-13-15(10-4-3-5-11(23)8-10)16-17(25-18(13)21)12-6-1-2-7-14(12)22-19(16)24/h1-8,15,23H,21H2,(H,22,24) INCHIAUX=SYHDWWGHFGWVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111043 SCANS=8609 65.014328 11720.0 66.758118 2471.0 67.499573 2387.0 67.786407 2007.0 73.96946 2261.0 82.416283 2957.0 136.759384 2696.0 138.887802 2338.0 217.357407 2553.0 257.915253 3264.0 290.071472 2605.0 330.088806 15207.0 394.385071 2272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111044 PEPMASS=413.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(5-chloro-3-oxobenzo[d]furan-2-ylidene)methyl]phenyl 4-methylbenzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C=C3Oc4ccc(Cl)cc4C3=O)cc2)cc1 INCHI=InChI=1S/C23H15ClO4/c1-14-2-6-16(7-3-14)23(26)27-18-9-4-15(5-10-18)12-21-22(25)19-13-17(24)8-11-20(19)28-21/h2-13H,1H3/b21-12+ INCHIAUX=ODKCFPARFYITJZ-CIAFOILYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111044 SCANS=8610 66.908211 2974.0 82.406311 2952.0 82.415077 3223.0 117.347954 2825.0 118.663033 3105.0 119.050484 2993.0 124.248817 3415.0 275.016571 3392.0 307.294495 3264.0 410.893677 3681.0 412.047974 6780.0 413.055023 7969740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111045 PEPMASS=391.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(5-chloro-3-oxobenzo[d]furan-2-ylidene)methyl]phenyl 4-methylbenzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C=C3Oc4ccc(Cl)cc4C3=O)cc2)cc1 INCHI=InChI=1S/C23H15ClO4/c1-14-2-6-16(7-3-14)23(26)27-18-9-4-15(5-10-18)12-21-22(25)19-13-17(24)8-11-20(19)28-21/h2-13H,1H3/b21-12+ INCHIAUX=ODKCFPARFYITJZ-CIAFOILYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111045 SCANS=8611 52.63892 3236.0 55.018391 5442.0 59.077 3508.0 65.039032 131510.0 67.054802 54036.0 73.054962 3167.0 73.965881 3780.0 91.054413 329770.0 95.049309 15358.0 109.06498 85025.0 118.04171 5728.0 118.705963 3969.0 118.715149 7042.0 119.04924 12749969.0 119.385643 5432.0 126.47789 3685.0 149.023788 7191.0 214.080063 4267.0 265.338257 3745.0 290.243042 3879.0 293.018799 4081.0 391.072876 3554471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111046 PEPMASS=389.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(5-chloro-3-oxobenzo[d]furan-2-ylidene)methyl]phenyl 4-methylbenzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C=C3Oc4ccc(Cl)cc4C3=O)cc2)cc1 INCHI=InChI=1S/C23H15ClO4/c1-14-2-6-16(7-3-14)23(26)27-18-9-4-15(5-10-18)12-21-22(25)19-13-17(24)8-11-20(19)28-21/h2-13H,1H3/b21-12+ INCHIAUX=ODKCFPARFYITJZ-CIAFOILYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111046 SCANS=8612 57.025589 2118.0 59.258072 2335.0 61.258308 2288.0 66.75573 2837.0 66.979218 2298.0 71.579529 2228.0 73.449654 2042.0 73.968307 2684.0 82.415527 2399.0 101.231339 2190.0 113.997673 2632.0 115.565773 2383.0 118.039146 2609.0 118.672096 2521.0 123.388992 2641.0 135.045471 3564.0 150.996124 4072.0 157.996536 3131.0 184.895096 5707.0 206.898743 3427.0 220.983566 2769.0 235.076431 97078.0 244.533081 2338.0 274.887329 9631.0 304.981171 25468.0 324.988922 3526.0 325.798798 2957.0 348.973328 3879.0 368.983063 3740.0 388.942505 28996.0 388.990997 23114.0 389.058441 529181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111047 PEPMASS=196.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=NVWXSGQHHUSSOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111047 SCANS=8613 59.857899 2215.0 72.011032 2337.0 79.018646 11433.0 80.454987 2163.0 82.417 2663.0 85.163597 2448.0 92.399696 3290.0 93.034592 11394.0 95.030273 570733.0 104.313004 2387.0 105.759697 2292.0 111.025002 2345.0 114.929604 2076.0 120.02549 12361.0 123.488419 2491.0 133.008331 2763.0 138.027878 2679.0 139.020248 54745.0 150.036102 14722.0 152.05188 796436.0 154.568466 2455.0 166.030899 5601.0 177.893692 2346.0 178.032684 3330.0 183.036377 2519.0 195.905304 3389.0 196.041718 804017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111048 PEPMASS=198.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=NVWXSGQHHUSSOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111048 SCANS=8614 50.015579 4789.0 51.02343 5874.0 69.013809 2855.0 71.029327 6791.0 75.023331 3013.0 79.017967 4220.0 95.029297 15354.0 99.024719 2515.0 104.294128 2642.0 105.955528 3325.0 113.039398 5024.0 123.023949 7192579.0 126.955223 22496.0 128.369812 2716.0 133.94957 5959.0 141.03447 4675.0 144.96582 11808.0 146.982971 2779.0 152.050552 34257.0 156.965637 10561.0 174.985153 14496.0 180.044861 30207.0 198.000443 12697.0 198.055801 73119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111049 PEPMASS=393.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=NVWXSGQHHUSSOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111049 SCANS=8615 59.9967 2644.0 95.030273 29994.0 103.303886 2659.0 104.314743 2828.0 152.051682 66570.0 164.553589 2556.0 168.679443 2409.0 196.041641 468316.0 210.260559 4404.0 278.851776 3763.0 307.020203 2437.0 379.257233 2644.0 410.907074 3017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111050 PEPMASS=180.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=NVWXSGQHHUSSOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111050 SCANS=8616 50.148991 2248.0 51.023411 2694.0 52.03384 2091.0 56.96524 61126.0 69.35482 2033.0 71.029503 5212.0 72.9599 23972.0 73.963127 3076.0 92.391411 2403.0 97.991409 30822.0 100.023956 2409.0 104.299271 2484.0 113.039093 3593.0 113.986038 43296.0 116.002052 4679.0 122.039833 4130.0 123.024002 1479236.0 124.027382 36621.0 130.636353 2625.0 131.996704 65523.0 136.23143 3043.0 138.957687 2637.0 145.520599 2636.0 150.007263 278825.0 151.011398 2561.0 152.050415 51139.0 155.012482 32517.0 155.974869 3573.0 156.97522 11825.0 157.029434 3781.0 157.045731 10500.0 168.017792 99897.0 173.023224 232004.0 174.026733 2741.0 180.045471 23507.0 180.063553 4683.0 191.033386 53678.0 196.039017 21186.0 214.051086 2955.0 288.509644 2794.0 372.799469 2837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111051 PEPMASS=341.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-chloro-3-(phenylmethoxy)-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(OCc3ccccc3)c(Cl)cc2c2c1CCCC2 INCHI=InChI=1S/C20H17ClO3/c21-17-10-16-14-8-4-5-9-15(14)20(22)24-18(16)11-19(17)23-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9,12H2 INCHIAUX=DFWCRCQVNBZPBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111051 SCANS=8617 54.882938 3427.0 65.039032 27051.0 73.944618 2902.0 79.952377 2726.0 83.410301 3041.0 84.037743 2809.0 91.054352 2691020.0 92.057327 5671.0 120.102493 3107.0 178.128677 2960.0 220.744553 2992.0 235.051315 5890.0 249.029663 20382.0 250.038666 100006.0 263.046875 6932.0 323.278229 5353.0 341.093323 4400773.0 353.869995 3242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111052 PEPMASS=352.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=VANJWFFNBHWHQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111052 SCANS=8618 59.01347 19429.0 72.045288 4923.0 92.050583 14011.0 92.39579 2921.0 110.041283 153833.0 116.050797 50124.0 118.03019 13592.0 128.040543 5617.0 128.050827 125841.0 130.06636 217204.0 131.037445 4767.0 132.045425 54614.0 142.029556 4793.0 142.066513 32417.0 142.929489 3192.0 143.061371 7645.0 144.045639 166596.0 144.058472 6390.0 146.024536 3157.0 156.0457 13627.0 156.069473 85202.0 158.02536 6345.0 158.048523 245465.0 158.061539 238306.0 160.04068 405437.0 167.061966 6283.0 169.07753 79915.0 171.093185 767593.0 172.040405 24033.0 172.07663 4583.0 173.072296 490697.0 174.055435 7357.0 176.034744 3955.0 176.072098 130394.0 182.049316 4241.0 183.056122 7259.0 184.040756 144005.0 184.059311 6478.0 185.072372 457432.0 187.087952 116477.0 197.072357 20341.0 199.050995 5760.0 200.057587 5549.0 201.067413 537446.0 202.051422 173380.0 203.082336 5056.0 204.718353 3397.0 215.083115 172714.0 217.062134 332650.0 228.029099 7697.0 241.062271 374600.0 247.091278 38437.0 259.07309 21201.0 273.69162 3600.0 275.083069 162413.0 293.093536 13050.0 293.706329 3340.0 295.089233 745311.0 304.109772 18550.0 332.104553 230416.0 339.076904 6039.0 352.110931 3607459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111053 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=VANJWFFNBHWHQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111053 SCANS=8619 56.93322 3130.0 58.536572 2589.0 64.024147 2860.0 66.481728 3372.0 89.403763 3149.0 92.788063 3027.0 107.332764 2833.0 156.859177 2857.0 165.766235 3470.0 243.078354 3136.0 318.079346 3816.0 358.094818 40516.0 376.106232 4878167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111054 PEPMASS=398.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=VANJWFFNBHWHQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111054 SCANS=8620 56.00082 2405.0 60.80328 2280.0 82.405441 3291.0 91.371651 2411.0 92.388283 3426.0 110.041199 14568.0 116.050789 3080.0 128.05072 4225.0 130.066437 18507.0 132.045685 10587.0 144.045486 17542.0 156.069382 4138.0 158.04895 19017.0 158.061188 22205.0 160.040741 31888.0 169.077988 6108.0 171.093033 116958.0 171.109299 5351.0 173.072174 32770.0 176.072113 12011.0 184.040787 19742.0 185.072189 51852.0 187.088242 18113.0 195.096222 2747.0 201.067581 45923.0 202.05162 16395.0 215.082611 28952.0 217.061646 18913.0 241.062241 27137.0 247.087921 3651.0 259.074005 2577.0 275.082642 20322.0 286.766998 2648.0 295.089325 63919.0 304.479218 3016.0 332.105103 23084.0 352.110931 1122910.0 417.434753 2960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111055 PEPMASS=354.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=VANJWFFNBHWHQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111055 SCANS=8621 128.049423 3827.0 130.065109 56887.0 133.052933 2830.0 144.04483 4738.0 146.059952 47994.0 158.059891 77856.0 171.092361 5177.0 187.086197 15506.0 203.065186 2946.0 203.08139 104558.0 215.081345 575529.0 233.090317 2586.0 243.076218 1694823.0 256.107635 10512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111056 PEPMASS=196.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1F INCHI=InChI=1S/C9H8FNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=QPLHHPDONGSZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111056 SCANS=8622 54.206501 2069.0 54.584469 2330.0 57.993019 8622.0 75.023659 3695.0 90.034927 3353.0 92.387489 2421.0 93.034523 9671.0 95.030281 259737.0 98.860367 2167.0 100.004089 9589.0 102.034897 39738.0 104.05085 10367.0 109.029297 11700.0 118.030289 10175.0 120.025543 22662.0 120.045517 8474.0 125.040894 8993.0 132.045746 99027.0 136.222321 3828.0 139.020309 29194.0 146.025238 17456.0 148.040741 11273.0 150.037216 2580.0 152.052444 28280.0 164.035339 3467.0 166.031372 12515.0 176.035461 62615.0 183.034454 3976.0 195.906433 2801.0 196.041824 280901.0 206.624496 2263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111057 PEPMASS=198.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1F INCHI=InChI=1S/C9H8FNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=QPLHHPDONGSZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111057 SCANS=8623 52.735088 2516.0 61.6413 2464.0 75.023216 4555.0 86.97348 3980.0 95.02916 5133.0 98.034851 2742.0 104.299072 3021.0 115.96434 5606.0 118.190788 2493.0 123.02404 4322044.0 125.274063 2295.0 126.955307 37698.0 129.083725 2525.0 133.949722 12164.0 136.222488 4217.0 141.034576 45544.0 144.966431 18064.0 152.050507 317227.0 156.966019 22330.0 174.976807 4628.0 174.984406 4055.0 180.045349 118273.0 198.000259 4249.0 198.055862 123390.0 363.184479 2850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111058 PEPMASS=180.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1F INCHI=InChI=1S/C9H8FNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=QPLHHPDONGSZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111058 SCANS=8624 56.96526 184428.0 61.497459 2418.0 66.747414 2548.0 67.125092 2533.0 71.952164 4297.0 72.959938 34711.0 74.975899 2999.0 87.951279 2455.0 88.02227 3267.0 90.017548 2806.0 95.029167 3511.0 97.477043 2394.0 97.991287 75346.0 104.291 2995.0 106.43335 2656.0 113.986229 99235.0 116.001648 19623.0 118.663147 3151.0 122.040314 4670.0 123.024002 2573699.0 123.37825 3649.0 124.027458 59883.0 127.510109 18976.0 131.996704 128107.0 132.007599 4419.0 136.515594 84703.0 137.017105 10910.0 139.018036 14183.0 141.033981 27470.0 145.520905 82281.0 148.023682 46764.0 148.525818 2939.0 150.007278 412191.0 151.01059 3767.0 152.050446 315667.0 155.012726 59091.0 155.973846 3584.0 156.974548 12355.0 157.029388 19729.0 157.044296 2909.0 159.531998 9907.0 168.017853 101408.0 170.657135 2502.0 173.023224 330330.0 174.027328 10871.0 180.045532 100408.0 180.063126 4549.0 191.033875 65179.0 192.053986 4269.0 196.039368 24352.0 210.024231 24643.0 214.050156 3822.0 215.071747 2827.0 228.034119 13864.0 254.01355 12033.0 272.022827 17177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111059 PEPMASS=393.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1F INCHI=InChI=1S/C9H8FNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=QPLHHPDONGSZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111059 SCANS=8625 59.851002 2196.0 68.995483 5308.0 73.961983 2484.0 82.409477 3405.0 92.390732 2602.0 95.03022 9343.0 104.295563 2095.0 112.985687 12460.0 132.046814 2926.0 136.228424 2489.0 176.035263 4621.0 196.041824 156957.0 278.964874 33118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111060 PEPMASS=313.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-{[4-(acetylamino)phenyl]sulfonyl}pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=MLBDVSSNNTVKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111060 SCANS=8626 55.156281 2859.0 60.017769 2673.0 61.756161 2538.0 65.039078 51721.0 68.049873 21689.0 70.065536 586081.0 79.183548 2925.0 91.05439 39879.0 92.050163 3541.0 93.033661 68931.0 94.065331 6059.0 101.399628 3213.0 104.277878 3603.0 108.044373 263378.0 111.239304 3269.0 114.054893 18273.0 116.071136 4022.0 118.645714 3396.0 124.039268 34514.0 125.098801 3476.0 134.060013 617832.0 136.075729 65453.0 144.239929 3566.0 149.023239 15904.0 150.054947 119511.0 152.070526 15867.0 156.011261 60014.0 156.995468 4549.0 162.051575 5783.0 162.066238 137511.0 192.909164 3190.0 198.021896 2087385.0 216.03299 23466.0 248.900543 19757.0 267.07959 4321358.0 268.211456 3880.0 313.084869 410782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111061 PEPMASS=311.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-{[4-(acetylamino)phenyl]sulfonyl}pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=MLBDVSSNNTVKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111061 SCANS=8627 59.488941 2504.0 63.96209 13358.0 64.969727 14586.0 73.958199 2608.0 92.050247 4035.0 92.384956 4396.0 111.421043 2377.0 134.061096 250157.0 146.961151 22842.0 150.055893 25036.0 156.012009 21669.0 160.405991 2784.0 174.956116 180712.0 178.051178 3570.0 182.628143 2384.0 198.023041 1689561.0 198.864975 2600.0 215.450989 3396.0 242.943466 35574.0 269.060272 84431.0 287.587646 2857.0 291.208984 2583.0 311.070923 1119600.0 312.755188 2829.0 507.229065 2720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111062 PEPMASS=335.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-{[4-(acetylamino)phenyl]sulfonyl}pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=MLBDVSSNNTVKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111062 SCANS=8628 57.024719 2777.0 65.788109 2260.0 68.778091 2246.0 70.065628 10047.0 73.947731 3805.0 92.366989 3373.0 104.275932 2914.0 136.166809 2566.0 157.950806 2592.0 159.276566 2716.0 179.344986 2832.0 238.014084 38115.0 256.025024 5124.0 276.354126 2577.0 335.066772 3603453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111063 PEPMASS=357.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-{[4-(acetylamino)phenyl]sulfonyl}pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=MLBDVSSNNTVKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111063 SCANS=8629 66.750931 2472.0 73.9618 2842.0 79.509354 2374.0 82.434799 2117.0 92.386742 2608.0 92.55481 2125.0 96.779373 2212.0 107.475502 2240.0 112.122711 2137.0 134.060699 2120.0 157.977341 2669.0 158.592407 2162.0 173.690536 2237.0 178.450363 2309.0 178.698715 2411.0 193.933304 2300.0 198.023132 40211.0 214.269913 2598.0 224.860474 2764.0 263.762695 2968.0 268.849762 5105.0 283.482147 2894.0 305.27002 2480.0 311.070831 79648.0 312.840424 15301.0 356.831604 2905.0 646.197205 2772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111064 PEPMASS=412.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]p yran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H15Cl2NO6/c1-2-25-18(24)14-13(12-9(19)4-3-5-10(12)20)16-15(27-17(14)21)11(23)6-8(7-22)26-16/h3-6,13,22H,2,7,21H2,1H3 INCHIAUX=KNTBYRLZKNFFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111064 SCANS=8630 54.086521 3119.0 55.018089 4120.0 60.41634 3514.0 67.014137 4659.0 67.018158 93675.0 73.95401 3762.0 89.014343 3795.0 95.012627 6393.0 99.813408 3492.0 103.050056 3776.0 129.27092 3442.0 172.955048 7619.0 177.455597 4339.0 207.970108 11779.0 220.023773 5706.0 229.049026 61456.0 235.014297 14420.0 238.033661 5950.0 248.034073 4971.0 253.97699 16269.0 263.009857 2746964.0 264.01828 249180.0 265.025421 63276.0 265.975555 5390.0 266.06488 7519.0 271.97403 17537.0 273.98349 4748.0 275.997101 4330.0 277.03714 3508.0 278.044098 7006.0 285.018127 19311.0 286.025879 28674.0 289.981659 17764.0 291.993042 55241.0 294.99118 60216.0 295.047546 5025.0 298.986298 177210.0 299.994171 59273.0 301.979156 11956.0 302.02066 54941.0 307.985779 6364.0 310.003906 7552.0 313.013947 6142.0 319.986572 91529.0 322.001984 27953.0 322.98822 6128.0 330.015472 221815.0 331.02298 38303.0 335.982361 7514.0 336.989624 15831.0 337.996521 87904.0 338.979584 138759.0 347.980804 75044.0 364.98465 53206.0 365.992004 3393141.0 367.013763 252071.0 382.993683 43515.0 384.003113 18449.0 394.023682 23122.0 395.010101 33742.0 412.033691 5231978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111065 PEPMASS=434.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]p yran-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H15Cl2NO6/c1-2-25-18(24)14-13(12-9(19)4-3-5-10(12)20)16-15(27-17(14)21)11(23)6-8(7-22)26-16/h3-6,13,22H,2,7,21H2,1H3 INCHIAUX=KNTBYRLZKNFFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111065 SCANS=8631 52.998699 2224.0 53.633572 2639.0 61.790009 2359.0 82.401688 2754.0 104.290413 3544.0 110.991432 2590.0 118.65593 3048.0 136.218445 3167.0 148.1922 2684.0 151.336929 2640.0 221.35498 2480.0 320.96936 11117.0 331.982574 3179.0 387.973816 264886.0 434.015778 1031932.0 452.02597 47355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111066 PEPMASS=417.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-[2-(3-methylphenoxy)ethyl]-7-(trifluoromethyl)-3,10-dihydrobenzo[g]pteridin e-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(OCCn2c3nc(=O)nc(O)c-3nc3cc(C(F)(F)F)ccc32)c1 INCHI=InChI=1S/C20H15F3N4O3/c1-11-3-2-4-13(9-11)30-8-7-27-15-6-5-12(20(21,22)23)10-14(15)24-16-17(27)25-19(29)26-18(16)28/h2-6,9-10H,7-8H2,1H3,(H,26,28,29) INCHIAUX=AHNXUVJUJNMRHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111066 SCANS=8632 54.499352 3858.0 55.018391 3462.0 56.488739 3277.0 65.038696 20540.0 67.054497 7549.0 79.054573 27548.0 91.048248 4948.0 91.054237 101322.0 91.06044 4671.0 93.648773 3835.0 99.977318 3320.0 105.069901 48298.0 107.048698 6621.0 107.08535 195604.0 109.064636 23107.0 115.054207 45040.0 117.069778 62660.0 119.060204 8367.0 120.056793 4389.0 133.064819 5652.0 135.080246 307600.0 136.228073 3629.0 196.053772 3195.0 199.047333 4341.0 211.046143 4944.0 212.041977 17403.0 215.042145 22922.0 218.051636 34990.0 226.056854 7397.0 238.05806 1402992.0 240.0737 235889.0 241.071655 5540.0 246.907745 4115.0 255.664398 4074.0 256.068512 544733.0 270.048096 35930.0 283.042145 32874.0 284.063324 731656.0 309.058502 3130824.0 417.115875 5670506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111067 PEPMASS=415.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-[2-(3-methylphenoxy)ethyl]-7-(trifluoromethyl)-3,10-dihydrobenzo[g]pteridin e-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(OCCn2c3nc(=O)nc(O)c-3nc3cc(C(F)(F)F)ccc32)c1 INCHI=InChI=1S/C20H15F3N4O3/c1-11-3-2-4-13(9-11)30-8-7-27-15-6-5-12(20(21,22)23)10-14(15)24-16-17(27)25-19(29)26-18(16)28/h2-6,9-10H,7-8H2,1H3,(H,26,28,29) INCHIAUX=AHNXUVJUJNMRHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111067 SCANS=8633 51.346729 2325.0 58.398819 2435.0 69.689743 2379.0 73.96994 2861.0 92.400543 3133.0 98.580093 2294.0 104.313477 2404.0 107.050217 194582.0 113.620193 2465.0 118.676964 2439.0 218.535934 2471.0 220.675308 2588.0 264.038055 4422.0 278.913849 5200.0 307.044769 289731.0 321.16803 2413.0 376.485199 2638.0 414.995422 20828.0 415.102203 297837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111068 PEPMASS=461.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-[2-(3-methylphenoxy)ethyl]-7-(trifluoromethyl)-3,10-dihydrobenzo[g]pteridin e-2,4-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(OCCn2c3nc(=O)nc(O)c-3nc3cc(C(F)(F)F)ccc32)c1 INCHI=InChI=1S/C20H15F3N4O3/c1-11-3-2-4-13(9-11)30-8-7-27-15-6-5-12(20(21,22)23)10-14(15)24-16-17(27)25-19(29)26-18(16)28/h2-6,9-10H,7-8H2,1H3,(H,26,28,29) INCHIAUX=AHNXUVJUJNMRHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111068 SCANS=8634 51.765369 2257.0 59.226631 2334.0 61.357731 2403.0 89.894569 2360.0 92.399612 3023.0 107.050331 2949.0 112.985359 2866.0 136.246475 2906.0 153.055908 2748.0 157.773712 2680.0 158.010788 3315.0 253.925018 2623.0 270.234741 2684.0 325.398285 2738.0 413.739838 2679.0 415.099945 17500.0 460.980438 5120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111069 PEPMASS=439.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-[2-(3-methylphenoxy)ethyl]-7-(trifluoromethyl)-3,10-dihydrobenzo[g]pteridin e-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(OCCn2c3nc(=O)nc(O)c-3nc3cc(C(F)(F)F)ccc32)c1 INCHI=InChI=1S/C20H15F3N4O3/c1-11-3-2-4-13(9-11)30-8-7-27-15-6-5-12(20(21,22)23)10-14(15)24-16-17(27)25-19(29)26-18(16)28/h2-6,9-10H,7-8H2,1H3,(H,26,28,29) INCHIAUX=AHNXUVJUJNMRHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111069 SCANS=8635 58.70752 2359.0 60.546139 2586.0 68.632736 2290.0 73.96209 3129.0 77.253593 2389.0 85.802834 2324.0 242.010605 3155.0 244.12561 2853.0 267.008972 2662.0 328.001099 2735.0 438.589996 4268.0 439.097931 722456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111070 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111070 SCANS=8636 73.948479 9888.0 81.768784 10890.0 90.998062 44320.0 91.055107 64015.0 92.367813 9181.0 93.034798 29620.0 104.277786 8298.0 106.042236 9850.0 107.05014 177544.0 108.0214 9851.0 117.034264 38248.0 118.641823 11721.0 122.958817 11673.0 133.030273 12588.0 134.037476 333334.0 134.048203 14555.0 134.635437 36170.0 135.045197 39045768.0 135.457077 35287.0 150.954391 112780.0 161.024979 10028.0 179.035004 14271186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111071 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111071 SCANS=8637 62.906921 2607.0 68.900047 2270.0 82.405113 2952.0 90.998001 43194.0 104.292221 2406.0 104.299438 2453.0 122.95874 11081.0 134.037247 10910.0 134.987915 171413.0 135.045105 1738733.0 150.95401 94337.0 153.944931 2604.0 156.871765 2330.0 167.964706 2381.0 171.307846 2295.0 175.117661 2345.0 178.949081 9958.0 178.977951 45430.0 179.035004 647368.0 215.221237 2379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111072 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111072 SCANS=8638 51.771992 2090.0 53.03912 2172.0 56.965309 2772.0 58.113811 2365.0 73.951233 2538.0 79.054672 20582.0 84.959572 5441.0 89.038673 69043.0 91.054588 5292.0 107.049088 51311.0 117.033409 186686.0 118.65007 3602.0 135.043945 635888.0 139.981857 3979.0 140.029556 12096.0 145.02832 487829.0 163.038849 1281550.0 179.04744 2293.0 207.615067 2460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111073 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111073 SCANS=8639 55.293079 2836.0 56.965179 24239.0 62.018841 26883.0 64.708473 3273.0 71.952103 27407.0 73.937721 3560.0 79.054352 28350.0 84.75721 4329.0 84.959862 3813251.0 85.162407 3919.0 89.038589 119795.0 102.970131 513387.0 107.04895 93044.0 115.953941 3606.0 117.033371 313606.0 120.980766 116433.0 125.985977 32826.0 134.978638 88035.0 135.04393 1034421.0 136.182266 3678.0 138.991364 5336.0 139.982346 3319.0 140.03035 3234.0 143.996719 17621.0 145.02832 801168.0 147.950531 11036.0 152.989166 63460.0 162.502792 3768.0 162.973572 174016.0 163.038834 2014044.0 165.96109 13319.0 167.977539 4922.0 180.983994 303730.0 186.054504 5594.0 198.994781 27897.0 203.999832 6749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111074 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111074 SCANS=8640 70.942101 3869.0 73.950363 2685.0 84.959633 2446.0 89.038612 9950.0 107.048958 10199.0 111.043983 3633.0 111.96814 5364.0 117.033348 29805.0 119.395477 2286.0 123.042183 3549.0 135.043884 136235.0 139.039032 10209.0 142.56517 2134.0 145.028305 207150.0 157.97403 10351.0 163.038879 1987782.0 174.983597 4749.0 175.984406 12365.0 181.049301 24668.0 181.075958 9487.0 186.055603 2369.0 207.047714 2386.0 220.301208 2717.0 344.974365 2352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111075 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111075 SCANS=8641 51.48938 2768.0 56.96513 2633.0 63.006828 4620.0 70.942123 11697.0 71.952026 3818.0 79.021156 6229.0 82.390762 3004.0 84.959846 1144406.0 89.038696 14252.0 90.947777 3116.0 91.054153 3354.0 91.46312 2752.0 98.975616 3385.0 102.970093 141144.0 107.048843 21927.0 111.0439 3643.0 111.968193 13854.0 113.214256 2509.0 116.971779 6174.0 117.033409 44607.0 118.645058 2855.0 119.048782 3567.0 120.980827 35484.0 125.986641 10124.0 134.978546 16188.0 135.043945 162908.0 136.952393 4125.0 139.03894 11144.0 139.962936 10171.0 143.996201 3431.0 145.02832 272799.0 152.951294 20751.0 152.988922 14330.0 157.010422 17793.0 157.97345 10866.0 158.013702 18151.0 162.973511 315346.0 163.038818 2486198.0 170.96109 4690.0 174.984711 4004.0 175.98494 4990.0 180.983994 571433.0 181.049057 30135.0 181.07753 4454.0 198.97551 3638.0 198.994476 55997.0 203.998795 21001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111076 PEPMASS=474.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(F)c1 INCHI=InChI=1S/C25H20FN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=HLSMQVVKIBZAGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111076 SCANS=8642 52.824471 2627.0 66.06176 2755.0 70.426727 3465.0 92.395058 3732.0 92.608543 3471.0 104.050438 4404.0 104.307419 3797.0 110.0411 111224.0 115.054764 6692.0 116.050362 28691.0 128.05011 28170.0 130.000305 2935.0 130.066193 32825.0 132.045532 27282.0 142.066147 6956.0 143.061188 3697.0 144.045364 108625.0 144.082108 4482.0 152.051987 5670.0 156.069214 26284.0 158.048294 53701.0 158.061249 104271.0 160.040283 38673.0 169.076736 7031.0 176.072144 21501.0 182.38414 2926.0 184.040207 109835.0 186.022156 2844.0 186.055832 12516.0 191.135101 3486.0 202.050812 28526.0 202.482269 3056.0 245.108383 7002.0 247.124069 277365.0 248.107544 5380.0 249.104874 3300.0 261.102905 75444.0 263.118591 33240.0 275.636292 2903.0 277.097656 74582.0 291.113129 41201.0 295.088593 278627.0 296.419556 3105.0 317.092957 58098.0 323.103485 67140.0 428.141327 2763904.0 474.145172 13001.0 483.899597 3207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111077 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(F)c1 INCHI=InChI=1S/C25H20FN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=HLSMQVVKIBZAGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111077 SCANS=8643 82.028893 4258.0 91.054428 1118666.0 92.376671 3526.0 104.288361 3557.0 157.822601 3327.0 158.06012 3663.0 164.291855 3600.0 180.080765 55003.0 199.050507 15552.0 204.0802 3750.0 206.059387 6939.0 210.301208 6473.0 217.089737 7144.0 218.096436 171610.0 232.076279 6459.0 233.106613 38751.0 261.10144 38143.0 279.111603 44012.0 291.112579 725703.0 303.197144 4505.0 304.403076 3335.0 309.121124 3744.0 319.107452 3902618.0 332.138611 43398.0 402.167694 2983.0 410.491608 3427.0 430.033508 3406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111078 PEPMASS=428.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(F)c1 INCHI=InChI=1S/C25H20FN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=HLSMQVVKIBZAGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111078 SCANS=8644 57.992989 4546.0 66.755043 4137.0 67.982742 3722.0 73.493607 3467.0 80.233704 3593.0 82.414139 4129.0 90.034683 5414.0 92.050209 27291.0 92.394768 4821.0 98.024513 18099.0 102.034653 30548.0 104.05056 31160.0 105.119186 3589.0 110.041077 678978.0 115.055237 42464.0 116.050507 164114.0 118.029488 19654.0 118.065941 7766.0 128.050491 259120.0 130.066132 296091.0 131.037704 6688.0 132.045471 108496.0 134.061035 9022.0 138.164825 4942.0 142.029739 38104.0 142.065964 63414.0 143.061569 51293.0 144.045395 662403.0 144.080719 42065.0 145.076752 7998.0 146.024323 9425.0 146.061752 5504.0 148.076523 22350.0 152.051407 32087.0 156.045639 18699.0 156.069229 125035.0 158.048035 307669.0 158.06102 747998.0 159.032639 5352.0 160.040298 183719.0 160.05545 7935.0 167.061996 4998.0 169.077148 70308.0 171.057373 7003.0 172.040131 38836.0 174.055603 6995.0 176.071655 142521.0 176.089157 5768.0 184.040283 564515.0 186.056335 46662.0 187.051346 14848.0 200.039261 3923.0 200.058945 28681.0 202.05101 162291.0 220.112991 5683.0 225.369507 4274.0 228.030823 9457.0 231.091934 18356.0 232.100372 26600.0 237.083664 8740.0 245.108231 87708.0 247.124069 1441301.0 248.107346 21298.0 249.102539 47296.0 261.10318 396785.0 263.119232 143128.0 273.10199 7861.0 276.092865 5675.0 277.098175 496371.0 279.113647 18618.0 291.114014 342252.0 291.885193 8899.0 293.092926 55093.0 295.088776 2602665.0 317.092804 403136.0 323.103607 857228.0 335.102509 4999.0 339.076782 32702.0 359.869293 4547.0 370.134277 5313.0 385.137634 31263.0 397.853333 3956.0 428.141602 8012625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111079 PEPMASS=452.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(F)c1 INCHI=InChI=1S/C25H20FN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=HLSMQVVKIBZAGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111079 SCANS=8645 60.244789 2724.0 91.054298 27042.0 104.289452 3867.0 106.708183 2996.0 291.11145 10597.0 319.107086 13317.0 412.143768 4007.0 434.126373 6924.0 445.281769 3716.0 452.137512 3524314.0 470.146637 11188.0 474.11908 3331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111080 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111080 SCANS=8646 59.07111 4033.0 66.753891 5055.0 70.97229 3792.0 73.966423 5205.0 84.562622 4463.0 104.303978 6290.0 107.013634 16282.0 109.028954 4365.0 110.293472 4960.0 115.182777 4118.0 120.265823 4256.0 121.02932 18901.0 125.106888 5001.0 142.801697 4607.0 149.024979 4766.0 151.003799 276297.0 157.997208 4299.0 163.003098 24320.0 163.039993 6213.0 166.159561 3950.0 169.013794 16594.0 178.981293 7899.0 178.998825 200972.0 190.026825 6774.0 190.999115 6833.0 193.012894 5465.0 211.040482 6900.0 226.026535 4493.0 227.035507 16796.0 229.050568 19022.0 239.035309 5677.0 243.029526 38541.0 244.037857 6183.0 245.043533 7862.0 254.022461 38547.0 255.030136 275276.0 271.025024 552257.0 272.032715 46078.0 273.041107 29782.0 283.026367 37653.0 299.020386 17085.0 300.027771 3978685.0 301.035431 1541275.0 313.036957 7111.0 343.047821 31723.0 475.361664 4779.0 609.147095 10135030.0 610.149536 21286.0 613.118286 5799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111081 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111081 SCANS=8647 51.30024 3614.0 51.637829 3072.0 52.441158 3316.0 68.501167 3959.0 76.510918 3313.0 92.376907 4327.0 104.283943 4215.0 121.029381 14538.0 136.214417 4001.0 151.003876 101975.0 163.004044 7169.0 178.998657 90184.0 227.035858 4146.0 229.049606 4054.0 243.030655 15062.0 245.044922 4193.0 254.022842 7187.0 255.030197 112703.0 271.025177 203901.0 272.032806 26386.0 273.040955 19167.0 283.025085 15917.0 300.027863 1744135.0 301.035614 640646.0 343.046234 18167.0 609.147278 4289024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111082 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111082 SCANS=8648 57.033871 28884.0 61.02879 4193.0 66.739777 4543.0 69.033897 14187.0 71.04953 262533.0 73.028427 5325.0 75.044212 17199.0 81.033913 4303.0 83.049187 15069.0 85.028641 451137.0 87.043938 13519.0 91.038986 3614.0 91.752388 3407.0 97.028397 22062.0 99.043892 4334.0 109.028732 4227.0 111.043877 13416.0 127.038872 29932.0 129.054596 188641.0 136.206894 3700.0 136.673538 3645.0 140.584854 3349.0 145.049637 31250.0 147.065277 66687.0 153.017593 3746.0 210.062714 8204.0 286.049805 4003.0 303.049408 4193409.0 303.401276 4583.0 345.060486 6588.0 449.106873 42632.0 465.101868 566772.0 611.054443 6506.0 611.160095 127346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111083 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111083 SCANS=8649 54.349449 4392.0 57.033859 4349.0 59.319118 3948.0 70.342293 20422.0 71.049477 35781.0 85.028664 47144.0 92.383507 4336.0 104.292824 4405.0 118.662086 4544.0 141.052994 4217.0 165.939163 4525.0 169.047119 8086.0 185.041611 56592.0 243.082718 18034.0 291.642242 4667.0 324.023315 399721.0 325.031067 118034.0 331.099274 639076.0 337.582642 4792.0 487.086304 62726.0 633.141785 14964566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111084 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111084 SCANS=8650 55.697651 2864.0 57.033901 23289.0 61.02879 5818.0 67.753571 2813.0 69.033768 14483.0 71.049522 213524.0 73.028526 5001.0 73.945778 3365.0 75.044151 5070.0 83.049347 4215.0 85.028641 338576.0 87.044159 7278.0 92.367638 3558.0 97.028664 22686.0 104.501511 3363.0 109.027588 4261.0 111.043808 3824.0 122.759163 3715.0 127.038834 18944.0 129.054626 143096.0 141.769836 3762.0 145.04921 26525.0 147.065323 58741.0 183.770889 3893.0 303.049591 3197794.0 345.060181 6669.0 439.330688 3469.0 447.086823 3713.0 449.107422 33056.0 465.102325 417143.0 611.159912 108056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111085 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111085 SCANS=8651 52.184841 3510.0 68.742592 3451.0 71.049622 28490.0 76.315163 3660.0 82.382317 4605.0 85.028664 31972.0 92.363403 4387.0 92.975983 4727.0 135.484146 4429.0 136.189438 4702.0 137.120331 3912.0 145.902359 4124.0 150.838089 3752.0 169.046555 4777.0 185.041595 44488.0 243.083481 8576.0 324.02356 296431.0 325.03125 106461.0 331.099548 497526.0 360.806244 4935.0 388.748169 5084.0 487.087463 49441.0 616.150085 4278.0 629.034302 9403.0 633.142456 11068834.0 637.291809 7418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111086 PEPMASS=1219.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111086 SCANS=8652 99.992332 6991.0 105.070038 6581.0 151.003281 43136.0 175.455215 6403.0 178.998489 57445.0 189.725555 6424.0 225.546753 6488.0 255.029633 45217.0 271.025665 77072.0 272.033661 7257.0 300.02774 1137441.0 301.035461 473978.0 301.07489 13794.0 317.589478 7020.0 609.146973 4180665.0 926.300781 7316.0 1143.420654 7871.0 1219.295288 27164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111087 PEPMASS=1219.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111087 SCANS=8653 92.389603 5994.0 98.503189 5870.0 103.709602 6887.0 104.296829 8020.0 104.305252 6264.0 131.669693 5487.0 139.395554 5718.0 151.003799 15001.0 178.998825 29428.0 243.029953 7743.0 255.030701 27206.0 271.025146 61364.0 300.027771 772965.0 301.035614 348153.0 609.147095 3048423.0 1219.30481 23523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111088 PEPMASS=417.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-({[2-chloro-5-(trifluoromethyl)phenyl]amino}thioxometh yl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(S)=Nc2cc(C(F)(F)F)ccc2Cl)cc1OC INCHI=InChI=1S/C17H14ClF3N2O3S/c1-25-13-6-3-9(7-14(13)26-2)15(24)23-16(27)22-12-8-10(17(19,20)21)4-5-11(12)18/h3-8H,1-2H3,(H2,22,23,24,27) INCHIAUX=IPSNNBMWRBBTEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111088 SCANS=8654 57.975159 95580.0 58.161541 2836.0 66.760948 3223.0 72.702019 2708.0 73.974197 3087.0 75.128883 2942.0 103.709778 2828.0 113.714912 2802.0 119.242691 2885.0 130.992371 11381.0 133.494141 3215.0 145.61113 3050.0 158.021988 19500.0 180.066727 1438995.0 180.988754 6540.0 193.998962 556408.0 197.027878 3494.0 197.837036 3022.0 201.994415 13657.0 215.949173 4000.0 215.997269 185767.0 217.005692 35478.0 218.994415 51024.0 235.954361 21523.0 246.981567 24675.0 251.960297 2724.0 319.246033 3266.0 337.026672 11556.0 351.004944 38027.0 356.979645 3135.0 358.047363 53891.0 365.018463 22503.0 366.028412 35519.0 381.052582 746851.0 396.973297 3711.0 406.770874 2934.0 416.976532 75447.0 417.029114 167892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111089 PEPMASS=419.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-({[2-chloro-5-(trifluoromethyl)phenyl]amino}thioxometh yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(S)=Nc2cc(C(F)(F)F)ccc2Cl)cc1OC INCHI=InChI=1S/C17H14ClF3N2O3S/c1-25-13-6-3-9(7-14(13)26-2)15(24)23-16(27)22-12-8-10(17(19,20)21)4-5-11(12)18/h3-8H,1-2H3,(H2,22,23,24,27) INCHIAUX=IPSNNBMWRBBTEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111089 SCANS=8655 53.038712 4298.0 62.503208 2574.0 64.201721 2893.0 73.96637 3003.0 79.018127 4745.0 79.054398 24000.0 94.041153 12166.0 109.028183 12894.0 109.064552 13583.0 111.007263 3746.0 118.673767 3533.0 122.035973 21960.0 126.030937 21322.0 130.712143 3329.0 132.225647 3518.0 139.075378 6091.0 155.069748 31538.0 165.054398 5552981.0 182.080856 12888.0 267.011169 3886.0 294.658142 2621.0 297.595337 3230.0 350.889465 5948.0 419.04248 258024.0 419.180817 6586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111090 PEPMASS=461.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-bromophenyl 1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 INCHI=InChI=1S/C25H21BrN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3 INCHIAUX=IHYVKBVHQBRKTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111090 SCANS=8656 57.869629 2985.0 64.729843 3029.0 64.931702 3581.0 78.799873 3542.0 94.041679 5609.0 97.287567 3465.0 118.643646 4592.0 121.064758 324260.0 130.065598 4233.0 136.075409 22654.0 144.080734 338806.0 145.064819 71604.0 154.064865 8210.0 154.949326 8215.0 157.957794 4230.0 182.305679 4161.0 182.943878 3894789.0 184.941864 177641.0 184.960892 7320.0 211.971222 27452.0 218.097427 6318.0 230.095978 38442.0 231.103363 30996.0 232.075485 34902.0 235.098022 3696.0 246.091736 14741.0 247.09848 119986.0 250.12207 31124.0 260.107574 8255.0 261.113373 17684.0 262.122131 303665.0 278.13855 4050.0 308.379211 3472.0 310.992889 28218.0 318.011902 31897.0 324.889496 4520.0 326.016846 70523.0 328.014709 5194.0 340.589294 3727.0 353.027954 5488321.0 354.747406 5234.0 433.055786 5515.0 461.083801 954122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111091 PEPMASS=483.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-bromophenyl 1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 INCHI=InChI=1S/C25H21BrN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3 INCHIAUX=IHYVKBVHQBRKTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111091 SCANS=8657 52.211361 2603.0 52.7351 2350.0 56.96505 3210.0 62.86652 2560.0 77.393356 2500.0 82.390244 3737.0 83.761169 2619.0 103.267403 2734.0 108.995178 2654.0 121.064499 13287.0 122.068741 2966.0 122.500031 3279.0 133.760529 3357.0 192.927414 3169.0 233.952438 139657.0 263.125244 3433.0 283.065826 2805.0 482.564819 10652.0 483.067505 2578677.0 501.076263 6627.0 503.575073 3886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111092 PEPMASS=459.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-bromophenyl 1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 INCHI=InChI=1S/C25H21BrN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3 INCHIAUX=IHYVKBVHQBRKTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111092 SCANS=8658 66.743721 3184.0 78.918709 73244.0 99.5242 3255.0 119.931839 2676.0 139.223969 2494.0 153.709244 2589.0 167.419342 2479.0 170.271362 2615.0 174.955978 10550.0 204.501328 2826.0 208.353348 6659.0 232.076797 40364.0 233.084885 255007.0 248.108459 321991.0 249.328842 3016.0 292.984253 3853.0 322.886963 15801.0 342.978546 3874.0 354.979004 27414.0 374.986603 15223.0 392.976166 12731.0 401.595062 3020.0 418.974121 6257.0 438.981476 16384.0 458.982269 90408.0 459.071716 1056816.0 651.288025 2990.0 873.326599 2924.0 930.98645 2772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111093 PEPMASS=505.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-bromophenyl 1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 INCHI=InChI=1S/C25H21BrN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3 INCHIAUX=IHYVKBVHQBRKTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111093 SCANS=8659 59.706661 2387.0 78.918762 10812.0 88.549492 2443.0 104.294563 2831.0 115.554367 2780.0 136.219269 3432.0 157.981293 3579.0 164.927231 15097.0 168.988617 3550.0 174.956909 9952.0 232.915054 10482.0 233.085373 22165.0 234.227966 2893.0 242.942871 4125.0 242.987885 4508.0 248.108749 16126.0 266.982422 3138.0 304.983307 5160.0 313.754181 2812.0 316.983582 3016.0 328.983185 3349.0 333.782684 3045.0 352.985352 2818.0 354.97995 9568.0 368.892303 9737.0 378.976685 3557.0 418.975342 3429.0 420.971588 4321.0 428.993317 2726.0 444.817535 2586.0 444.969635 3949.0 459.072266 65096.0 464.97934 4414.0 484.982056 10961.0 504.977783 52453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111094 PEPMASS=530.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-butoxyphenyl)carbonylamino]-3-(4-chlorophenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36)/b29-20- INCHIAUX=RBESFJUVYJPCPY-BRPDVVIDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111094 SCANS=8660 50.124771 3702.0 53.843689 3852.0 54.416729 3641.0 56.183769 4633.0 57.070358 6533.0 65.038963 21551.0 72.757652 4358.0 73.955833 4981.0 85.618431 4187.0 91.734497 3616.0 118.656288 5213.0 121.02845 2417116.0 130.065201 4494.0 143.072983 43249.0 145.086395 4106.0 150.009918 5761.0 157.088776 43787.0 157.581268 4329.0 158.096466 8388006.0 173.108765 6592.0 175.123001 4575138.0 177.090988 3405517.0 185.40654 3908.0 196.015991 40871.0 224.010895 54757.0 282.031891 16773.0 300.042084 72125.0 356.104431 2853038.0 358.102478 22153.0 463.360352 4403.0 512.211121 8720.0 530.220215 920788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111095 PEPMASS=528.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-butoxyphenyl)carbonylamino]-3-(4-chlorophenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36)/b29-20- INCHIAUX=RBESFJUVYJPCPY-BRPDVVIDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111095 SCANS=8661 63.85479 3397.0 80.965477 3971.0 84.93734 2962.0 92.39254 3654.0 118.028923 5667.0 125.015984 37499.0 130.066086 3127.0 135.000183 5772.0 146.02446 33926.0 150.011307 19689.0 156.08165 18558.0 159.031647 5215.0 160.039795 5826.0 173.108063 129811.0 188.949493 3878.0 192.102554 58770.0 194.18837 3039.0 199.087296 62904.0 201.822266 3197.0 207.034866 3386.0 210.120255 5759.0 216.103226 22323.0 221.012222 21014.0 243.021637 280683.0 244.029602 325967.0 255.022278 4266.0 270.034119 12843.0 271.039795 18779.0 290.481354 3590.0 296.036346 56262.0 297.044403 5749.0 301.100037 701350.0 309.043396 38107.0 310.050415 12587.0 327.125793 5286.0 328.111298 53020.0 335.095551 12819.0 349.191498 21330.0 353.106262 188610.0 366.112152 21898.0 367.123932 4327.0 371.117767 17309.0 378.100922 5692.0 443.97821 4737.0 510.197388 25548.0 528.206421 3266836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111096 PEPMASS=552.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-butoxyphenyl)carbonylamino]-3-(4-chlorophenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36)/b29-20- INCHIAUX=RBESFJUVYJPCPY-BRPDVVIDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111096 SCANS=8662 65.517212 3702.0 71.116959 3299.0 74.13665 3552.0 84.667877 3874.0 158.096848 41568.0 185.205566 4302.0 197.105316 41804.0 208.996475 4303.0 221.305405 3528.0 231.030212 5979.0 363.505005 3857.0 548.846436 5121.0 552.202637 10901550.0 555.588989 6344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111097 PEPMASS=574.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-butoxyphenyl)carbonylamino]-3-(4-chlorophenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36)/b29-20- INCHIAUX=RBESFJUVYJPCPY-BRPDVVIDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111097 SCANS=8663 56.63839 2570.0 82.414513 3266.0 83.797752 2785.0 87.660271 2548.0 92.396652 3785.0 105.25087 2654.0 207.91687 13791.0 219.076859 3598.0 301.100494 4408.0 339.929108 2896.0 342.523407 2818.0 390.8815 3261.0 429.976105 3197.0 431.948578 2934.0 528.206665 41933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111098 PEPMASS=378.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(5-chloro-4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H20ClNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=AWRDPPOFOQSLSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111098 SCANS=8664 52.636631 3149.0 66.539658 3077.0 74.122978 2550.0 92.416924 3978.0 104.325363 3076.0 136.26976 3246.0 160.076004 20772.0 161.084351 5211.0 163.404678 2795.0 169.022659 2596.0 188.070587 145635.0 200.703735 2916.0 220.096893 3525468.0 225.965775 3089.0 271.755402 2862.0 299.145172 2894.0 346.084198 25614.0 378.108704 24412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111099 PEPMASS=376.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(5-chloro-4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H20ClNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=AWRDPPOFOQSLSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111099 SCANS=8665 51.204681 2585.0 78.995758 2582.0 92.16259 2846.0 92.411789 3477.0 108.845177 2672.0 111.266144 3041.0 114.200844 2733.0 118.698212 3014.0 130.068405 2825.0 136.266907 2899.0 141.982895 757440.0 148.077118 3638.0 157.006363 235335.0 158.060516 4726.0 159.269775 2531.0 160.077515 5918.0 162.055222 2813.0 170.812088 3269.0 174.055939 3537.0 203.059158 38842.0 218.082489 404909.0 232.057907 2886.0 235.048676 14389.0 239.902802 3980.0 265.07547 3232.0 293.069824 15472.0 312.043549 3232.0 314.021912 6007.0 328.03894 6013.0 329.044708 4979.0 344.069641 16411.0 361.070801 3243.0 376.096161 2072944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111100 PEPMASS=400.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(5-chloro-4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H20ClNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=AWRDPPOFOQSLSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111100 SCANS=8666 72.743423 2453.0 82.426567 3122.0 104.623383 2422.0 296.291138 2964.0 400.092102 2216696.0 418.103485 27309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111101 PEPMASS=412.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(5-chloro-4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H20ClNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=AWRDPPOFOQSLSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111101 SCANS=8667 55.822601 2275.0 65.204742 2686.0 97.878197 2581.0 118.702263 2895.0 130.48053 2374.0 141.982773 81840.0 148.134079 2420.0 157.006561 9202.0 162.07016 2283.0 166.192673 2445.0 203.059692 2747.0 218.082504 76257.0 284.051971 3346.0 350.428864 2325.0 352.082123 2419.0 376.096069 493370.0 412.077972 4999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111102 PEPMASS=478.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxo-3-(N-propylcarbamoyl)chromen-7-yl 2-iodobenzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3I)cc2oc1=O INCHI=InChI=1S/C20H16INO5/c1-2-9-22-18(23)15-10-12-7-8-13(11-17(12)27-20(15)25)26-19(24)14-5-3-4-6-16(14)21/h3-8,10-11H,2,9H2,1H3,(H,22,23) INCHIAUX=YYGXHHQDGQSNIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111102 SCANS=8668 52.031151 3848.0 66.742249 2912.0 66.789757 2911.0 94.041397 69057.0 104.286568 3188.0 134.913559 2815.0 157.966751 3802.0 202.936035 3225.0 230.929962 2588599.0 271.52298 3293.0 417.956573 141369.0 436.951263 266371.0 458.984222 3795.0 460.003357 99692.0 478.014343 1678843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111103 PEPMASS=499.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxo-3-(N-propylcarbamoyl)chromen-7-yl 2-iodobenzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3I)cc2oc1=O INCHI=InChI=1S/C20H16INO5/c1-2-9-22-18(23)15-10-12-7-8-13(11-17(12)27-20(15)25)26-19(24)14-5-3-4-6-16(14)21/h3-8,10-11H,2,9H2,1H3,(H,22,23) INCHIAUX=YYGXHHQDGQSNIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111103 SCANS=8669 55.716148 2604.0 63.81823 3648.0 94.04171 3955.0 116.696587 3559.0 135.146484 3179.0 165.055084 5645.0 230.929657 76073.0 360.053192 3106.0 459.000854 5012.0 468.009369 21850.0 469.389008 3342.0 479.514496 13566.0 497.116455 3378.0 499.996277 3457865.0 518.008118 5798.0 525.842346 3739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111104 PEPMASS=445.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl cholate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1 INCHIAUX=DLYVTEULDNMQAR-WSHFDDBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111104 SCANS=8670 61.523651 3904.0 71.788834 3751.0 111.309959 18568.0 210.714798 6876.0 442.876953 8811.0 444.781128 53015.0 445.291718 23479504.0 447.726379 14210.0 447.796234 5392.0 463.30188 149775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111105 PEPMASS=467.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl cholate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1 INCHIAUX=DLYVTEULDNMQAR-WSHFDDBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111105 SCANS=8671 55.222488 2458.0 70.901443 3029.0 104.283638 2653.0 118.653282 2593.0 120.425903 2403.0 136.211472 2723.0 150.205536 2236.0 157.306641 2433.0 244.916824 2567.0 289.739441 2825.0 330.91629 4927.0 467.301453 149587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111106 PEPMASS=845.614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl cholate CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1 INCHIAUX=DLYVTEULDNMQAR-WSHFDDBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111106 SCANS=8672 63.619801 6694.0 67.054619 66779.0 67.720497 6897.0 69.070152 47370.0 73.065063 72449.0 73.945953 6552.0 79.054443 69042.0 81.070122 300079.0 83.049332 23030.0 83.085739 83432.0 85.065063 85208.0 91.054161 50971.0 93.069939 166447.0 95.085579 310963.0 97.064568 14407.0 97.100906 14480.0 99.08007 26779.0 105.069794 251786.0 107.085449 350257.0 109.064751 64872.0 109.101082 164447.0 111.079674 13318.0 115.075317 579116.0 117.06971 50208.0 119.076477 11854.0 119.085487 258839.0 121.064697 9589.0 121.09243 9626.0 121.101097 201711.0 123.080353 124496.0 123.116791 89268.0 125.095444 10665.0 129.090744 51392.0 131.075211 9827.0 131.085312 154568.0 133.101135 291111.0 135.07962 37693.0 135.116714 194163.0 136.199051 6463.0 137.096008 72463.0 141.090851 96367.0 143.085571 81959.0 145.101227 423549.0 147.079956 12565.0 147.116714 310803.0 149.096069 94672.0 149.132385 110373.0 151.111237 24750.0 153.091431 8033.0 155.085098 15602.0 155.106598 102784.0 157.101151 160562.0 159.11676 564490.0 161.095825 15616.0 161.132401 284754.0 163.112091 55164.0 163.147537 41708.0 164.854095 6820.0 165.12706 11124.0 167.106522 67872.0 169.100418 92768.0 169.121109 38648.0 171.116943 164834.0 173.095612 24888.0 173.132401 186776.0 175.111954 90305.0 175.148239 167662.0 177.126938 44973.0 177.162506 10787.0 181.10228 11713.0 181.121567 79036.0 181.714478 8444.0 183.11676 164604.0 185.096298 50726.0 185.132339 299287.0 187.11203 47639.0 187.147873 170863.0 189.127548 74474.0 189.163971 95052.0 191.141388 15551.0 193.121475 14788.0 195.11615 37322.0 195.137344 70098.0 197.13237 82922.0 199.112442 13916.0 199.147995 574981.0 201.12793 15018.0 201.163864 199163.0 203.142944 57704.0 203.17868 11226.0 205.122025 15117.0 205.157669 9414.0 207.13736 113900.0 208.252563 33111.0 209.132507 535316.0 209.153595 72842.0 210.136963 6424.0 211.147659 268194.0 213.125626 20800.0 213.163544 850347.0 215.142609 42816.0 215.179565 208669.0 217.157562 10638.0 219.137558 24450.0 221.133316 7769.0 221.153351 97743.0 223.14711 83338.0 223.169525 33910.0 225.163284 180446.0 226.966354 7263.0 227.142303 715476.0 227.178726 511835.0 229.158615 158781.0 231.172272 45473.0 233.153702 26061.0 235.145477 15505.0 235.168762 70879.0 237.162964 137769.0 239.178604 85303.0 241.158295 110007.0 241.194336 405458.0 243.174271 86910.0 245.152573 26580.0 245.187958 12134.0 247.168427 31131.0 249.159988 21873.0 249.184784 42705.0 251.179047 34662.0 253.160187 13994.0 253.19426 46574.0 254.202438 85051.0 255.173782 99079.0 255.20993 72312.0 256.215912 7502.0 257.189484 11797.0 259.168762 276767.0 261.184753 200585.0 263.178009 40056.0 265.195251 39302.0 267.17511 13689.0 267.208649 6136.0 269.188324 13312.0 273.184967 134220.0 275.199646 200109.0 277.192352 44338.0 279.209106 30651.0 281.191467 44677.0 281.221313 12604.0 285.187347 8017.0 287.199615 128192.0 289.217712 8138.0 291.209961 15106.0 293.224426 67665.0 295.20517 60295.0 295.241699 126739.0 299.199463 24637.0 301.2146 29400.0 309.221741 20165.0 309.257263 84696.0 313.215942 52674.0 315.22998 53624.0 319.241455 787980.0 327.231537 153798.0 337.252075 1279465.0 355.263214 81764.0 369.278259 11736282.0 387.288727 12770647.0 405.299225 2074913.0 423.309692 490797.0 527.334778 7523.0 730.053772 9280.0 809.588989 114847.0 827.601685 845299.0 845.61261 3513607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111107 PEPMASS=457.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl cholate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1 INCHIAUX=DLYVTEULDNMQAR-WSHFDDBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111107 SCANS=8673 55.27182 2550.0 66.743347 2577.0 75.088997 2461.0 75.576973 2328.0 82.40062 3105.0 83.247467 2204.0 83.84761 2382.0 95.098557 2403.0 104.28334 3141.0 136.209335 3087.0 138.951508 2329.0 300.639221 2543.0 320.886993 4632.0 457.273102 222895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111108 PEPMASS=357.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-bromophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1Br INCHI=InChI=1S/C18H17BrN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=VBMHRWYILPGKJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111108 SCANS=8674 53.074631 3781.0 53.178341 2957.0 53.43087 3184.0 71.399033 3064.0 90.976532 24376.0 92.483704 3602.0 117.069649 16244.0 130.06485 17193.0 131.084793 5772.0 132.080353 8390.0 141.068848 6186.0 143.072784 162343.0 156.080673 86744.0 157.088242 15563.0 158.096191 11070475.0 158.609619 6348.0 172.099091 22862.0 182.943634 611020.0 184.941528 474049.0 199.97049 32805.0 220.934952 25805.0 225.985764 160105.0 288.922424 22304.0 340.034088 43304.0 357.059113 1729035.0 367.728088 3861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111109 PEPMASS=379.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-bromophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1Br INCHI=InChI=1S/C18H17BrN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=VBMHRWYILPGKJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111109 SCANS=8675 62.91259 3401.0 86.842751 3019.0 91.085983 3130.0 118.679199 3458.0 119.776398 3147.0 130.239609 3726.0 140.747986 3274.0 209.519516 6080.0 229.739624 3182.0 377.140289 5472.0 379.040741 9012566.0 380.956696 6006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111110 PEPMASS=773.481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=salinomycin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1 INCHI=InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 INCHIAUX=KQXDHUJYNAXLNZ-XQSDOZFQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111110 SCANS=8676 62.614929 7118.0 73.955963 7022.0 92.379608 7222.0 104.278473 7263.0 133.808685 8949.0 133.820511 8399.0 205.083008 118836.0 207.100296 12623.0 207.135391 208470.0 221.151154 108896.0 230.090179 16935.0 243.098846 15567.0 249.145462 336207.0 261.109161 40142.0 265.140411 5990171.0 282.085846 9731.0 287.161224 17681.0 289.177155 64722.0 300.016785 10923.0 303.230255 12251.0 305.170624 71211.0 317.128662 10718.0 321.240417 19508.0 332.156494 8983.0 333.20166 87940.0 343.186371 15213.0 347.219482 37930.0 355.187347 42416.0 361.197937 124624.0 365.228973 465439.0 373.198547 209425.0 385.232666 32206.0 387.250092 46466.0 391.207733 41597.0 395.218109 13165.0 403.244263 1857287.0 405.260956 44386.0 413.22876 3356652.0 415.244659 19645.0 428.930023 16601.0 431.23938 13961656.0 447.310669 9254.0 457.290863 32460.0 475.298737 19977.0 485.32193 32183.0 487.338074 55923.0 495.309387 38032.0 503.333771 284327.0 513.317566 1514338.0 531.328186 5685632.0 547.325073 76152.0 711.481567 20098.0 729.501709 61838.0 737.460449 37368.0 755.468994 768690.0 767.945618 57688.0 773.479797 40608040.0 779.078064 50424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111111 PEPMASS=733.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=salinomycin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1 INCHI=InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 INCHIAUX=KQXDHUJYNAXLNZ-XQSDOZFQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111111 SCANS=8677 52.85651 3640.0 52.986622 2978.0 57.033871 6300.0 57.07029 4518.0 66.871559 3152.0 67.054604 6729.0 68.745506 3597.0 69.034073 28898.0 69.070351 24693.0 71.049461 5643.0 71.797523 3439.0 81.070099 35940.0 85.0653 6265.0 91.054314 3908.0 92.370483 5091.0 93.069847 26407.0 95.049477 18926.0 95.08551 56099.0 97.064934 40383.0 99.04406 5290.0 99.080338 26962.0 101.059624 5408.0 104.279411 4609.0 105.070084 5762.0 107.085213 51373.0 107.091423 3406.0 109.064957 14159.0 109.100861 40409.0 110.821877 3812.0 111.08049 31825.0 113.060402 4528.0 113.095802 4747.0 119.085793 24460.0 121.064507 7729.0 121.100937 42023.0 123.080528 8600.0 123.116882 30718.0 125.096169 14367.0 127.075729 5930.0 135.117233 6500.0 136.197174 5081.0 137.096512 21418.0 137.132462 72522.0 138.26236 4512.0 139.075699 18843.0 139.111496 17304.0 141.127426 22593.0 145.06514 3873.0 147.08049 3789.0 147.116882 31342.0 149.05983 17610.0 149.096085 33603.0 149.132401 16694.0 151.075745 6883.0 151.111786 21215.0 153.127243 5044.0 155.106659 19130.0 161.097061 6734.0 161.132584 22674.0 163.112305 16478.0 163.148087 5391.0 165.092407 5765.0 165.127182 114276.0 167.106598 63532.0 167.142426 4231.0 169.121643 5769.0 171.10141 17417.0 171.116364 7817.0 175.111145 6686.0 179.14238 40050.0 181.157867 5325.0 183.138016 66843.0 185.117264 21222.0 189.126663 31812.0 191.143661 7886.0 201.12973 4743.0 201.162445 4232.0 203.105545 4307.0 205.086105 7082.0 207.137482 73283.0 209.462128 7625.0 215.107269 27463.0 217.121689 32099.0 219.101105 3933.0 219.174698 3957.0 221.117615 15796.0 225.148026 115693.0 237.184692 32057.0 241.158035 4436.0 243.160294 3812.0 249.148712 4282.0 249.186157 4999.0 259.171722 4678.0 269.154358 29209.0 277.144165 5423.0 281.175507 4172.0 283.168579 7184.0 287.164337 31101.0 295.204407 4004.0 301.178894 36800.0 307.226257 27110.0 311.200714 4704.0 313.214172 12642.0 325.235779 36333.0 337.213654 4278.0 339.441559 3810.0 343.249481 15768.0 355.22641 59439.0 369.241699 4179.0 372.838898 3425.0 373.236633 238656.0 391.247253 194418.0 399.289612 31738.0 417.302002 6443.0 425.269501 14000.0 437.30304 5527.0 443.280273 16349.0 455.312256 59510.0 455.377014 3738.0 461.291656 4688.0 473.325409 73245.0 491.335388 42093.0 599.412109 3543.0 679.458801 15112.0 697.469849 44064.0 715.477295 250517.0 733.487366 1188277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111112 PEPMASS=749.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=salinomycin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1 INCHI=InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 INCHIAUX=KQXDHUJYNAXLNZ-XQSDOZFQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111112 SCANS=8678 54.466381 2892.0 82.415932 3306.0 85.029419 5465.0 87.044983 153470.0 95.260818 2827.0 97.065681 4210.0 99.081459 30730.0 113.060493 5520.0 113.284042 3262.0 118.676033 3447.0 122.412468 3186.0 124.220901 3222.0 139.112991 51278.0 151.076385 16096.0 165.091751 30809.0 177.127319 4435.0 179.143799 8128.0 180.333099 3325.0 193.12381 7213.0 199.241043 3412.0 203.106781 6212.0 221.118668 30205.0 241.144485 145639.0 341.231476 6434.0 356.571228 3610.0 407.242828 44119.0 424.539032 3732.0 507.329285 14588.0 579.976318 3418.0 731.47699 16776.0 749.485596 1151988.0 750.492065 5401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111113 PEPMASS=253.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl (2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1ccc(OC)c(OC)c1OC INCHI=InChI=1S/C13H16O5/c1-15-10-7-5-9(6-8-11(14)16-2)12(17-3)13(10)18-4/h5-8H,1-4H3/b8-6+ INCHIAUX=BDPRQDJNPJRLOB-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111113 SCANS=8679 69.290047 2296.0 74.788391 3003.0 84.943176 2442.0 89.699341 2326.0 94.715317 2868.0 98.984398 11376.0 103.756897 2253.0 105.069992 4097.0 123.694252 2820.0 129.911819 2463.0 133.064621 11185.0 135.043747 3616.0 136.051804 3529.0 148.678131 2454.0 150.066956 5544.0 160.051865 2838.0 161.058945 5495.0 162.06752 13972.0 163.038467 39423.0 165.091385 4045.0 166.061234 3334.0 167.069809 11729.0 175.037491 2402.0 176.045929 2791.0 177.054245 57158.0 178.062515 32999.0 181.086578 3741.0 190.062759 18171.0 191.033707 520021.0 193.085388 20000.0 195.102005 2610.0 196.529617 2616.0 199.840408 2853.0 205.049423 16845.0 206.057205 407298.0 211.096405 132881.0 220.231674 2980.0 221.080673 3152007.0 222.084854 11578.0 223.096725 3508.0 242.778488 2605.0 251.319412 2629.0 253.107849 25705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111114 PEPMASS=275.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl (2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1ccc(OC)c(OC)c1OC INCHI=InChI=1S/C13H16O5/c1-15-10-7-5-9(6-8-11(14)16-2)12(17-3)13(10)18-4/h5-8H,1-4H3/b8-6+ INCHIAUX=BDPRQDJNPJRLOB-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111114 SCANS=8680 71.282204 2444.0 73.959084 2739.0 84.959824 2514.0 118.663063 4078.0 174.86293 2168.0 210.950516 12695.0 228.962723 3262.0 275.088684 1301052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111115 PEPMASS=450.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio ]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1CC1CCCO1 INCHI=InChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(20)7-13(14)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=RULHWPATNPAGHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111115 SCANS=8681 52.973728 3502.0 53.072929 3171.0 57.034069 6671.0 57.070358 140781.0 58.048649 3128.0 62.169441 3243.0 63.006672 3440.0 66.363403 3111.0 67.054642 412331.0 67.820038 2986.0 74.401314 3649.0 83.049461 4405.0 85.065033 1253466.0 92.370461 4381.0 104.276718 6213.0 118.64267 4266.0 129.078064 3698.0 169.01799 14091.0 181.017731 146820.0 181.034775 6964.0 183.033585 93146.0 209.01265 925660.0 219.087814 16421.0 246.716721 3655.0 248.999725 7401.0 251.059753 5042.0 265.074982 158591.0 267.010284 25397.0 291.771637 5709.0 293.069885 8591777.0 294.379517 8421.0 348.027985 8173.0 386.025757 38844.0 404.038513 37538.0 409.047272 7388.0 427.053589 5170.0 432.088745 5440.0 450.099091 1811879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111116 PEPMASS=448.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio ]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1CC1CCCO1 INCHI=InChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(20)7-13(14)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=RULHWPATNPAGHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111116 SCANS=8682 54.587078 2548.0 73.952164 2753.0 82.398987 3288.0 85.035721 3609.0 97.338631 3124.0 104.284027 3223.0 118.655487 2986.0 132.605789 2772.0 135.031219 51866.0 142.006454 11013.0 149.071777 10524.0 165.994629 4453.0 175.591507 2791.0 176.989456 3507.0 179.00351 34933.0 180.01033 4247.0 181.019012 11904.0 195.009415 16084.0 199.321106 2764.0 209.447861 5388.0 212.96521 3680.0 216.757767 2769.0 219.088654 175079.0 219.112869 5629.0 226.223145 2760.0 227.988831 36710.0 250.053085 237998.0 251.060562 88195.0 254.073334 3492.0 263.061462 10425.0 265.076385 476895.0 290.046082 10874.0 291.055145 15958.0 359.079346 11892.0 374.102509 287698.0 448.085266 602574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111117 PEPMASS=472.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio ]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1CC1CCCO1 INCHI=InChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(20)7-13(14)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=RULHWPATNPAGHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111117 SCANS=8683 68.976608 2973.0 71.782639 3620.0 73.942886 4590.0 79.819199 3403.0 92.362747 3494.0 133.18692 3106.0 157.955139 3529.0 172.035126 5622.0 189.99173 235233.0 190.999115 50262.0 201.9897 4212.0 202.999985 13289.0 204.007416 165258.0 205.016312 12055.0 211.060043 3453.0 213.075089 6449.0 229.986862 6720.0 230.994705 33155.0 241.070084 28907.0 243.084961 235265.0 249.001343 3978.0 252.995056 5118.0 267.011871 14495.0 270.928619 4209.0 271.005402 4904.0 273.041687 36257.0 273.29718 3392.0 287.056549 16484.0 315.052185 53260.0 372.997833 4460.0 386.026001 13359.0 388.024048 62529.0 431.013214 41746.0 449.022705 20109.0 457.059875 6528.0 469.432617 4652.0 472.081207 7416252.0 474.753021 5084.0 479.661743 4154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111118 PEPMASS=897.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio ]acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1CC1CCCO1 INCHI=InChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(20)7-13(14)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=RULHWPATNPAGHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111118 SCANS=8684 73.620918 3615.0 77.172493 3300.0 104.288887 3695.0 135.031509 4837.0 157.98024 3727.0 185.397415 3565.0 219.088776 31915.0 250.053711 41114.0 251.061218 20909.0 265.076263 84818.0 280.681671 4186.0 320.656586 4303.0 374.10141 57251.0 393.329529 4137.0 448.085052 317025.0 469.324707 4431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111119 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111119 SCANS=8685 57.033989 13380.0 60.155891 3395.0 76.189453 3124.0 81.034401 26229.0 83.013634 29866.0 88.979141 2855.0 95.050179 43256.0 97.029503 86628.0 104.299606 3321.0 108.022141 4542.0 109.029587 370174.0 121.029701 37844.0 122.037209 3718.0 123.045288 160002.0 125.024551 344108.0 135.045364 26258.0 136.245193 2998.0 137.024551 178144.0 138.03241 13838.0 139.040222 60631.0 145.030228 10549.0 145.826355 3314.0 146.037445 14078.0 146.96167 3569.0 149.024414 83315.0 150.032578 5662.0 151.040253 179785.0 158.978714 5234.0 159.044952 24616.0 160.053253 20861.0 161.024353 14724.0 161.06105 96707.0 162.032486 24230.0 163.039948 20946.0 164.011749 44264.0 165.005051 5010.0 165.019562 104683.0 166.026855 14169.0 167.035309 47519.0 173.06131 6285.0 174.032791 4604.0 174.956512 16051.0 175.040298 43986.0 175.076431 26520.0 177.057114 3615.0 179.035233 207040.0 185.061081 17567.0 187.040298 83980.0 188.04776 65860.0 199.077637 6958.0 201.056107 6565.0 202.063889 43749.0 203.035507 25598.0 203.071548 313664.0 205.050705 216503.0 205.073151 5495.0 209.008469 9432.0 212.048096 10343.0 217.051376 4194.0 217.086975 12477.0 218.058029 3321.0 221.082047 98066.0 221.105972 3265.0 227.071228 48078.0 229.050308 4648.0 230.058441 17779.0 231.031296 23316.0 245.082016 816393.0 247.060974 32697.0 271.061218 28912.0 289.072021 3458253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111120 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111120 SCANS=8686 52.377869 2412.0 57.034302 3539.0 58.052601 2415.0 70.360077 2595.0 73.966766 2574.0 81.034233 5633.0 82.413399 2385.0 83.013474 9711.0 92.394653 3564.0 92.465652 2294.0 95.050179 18093.0 95.141006 2422.0 97.029503 32920.0 109.029442 129352.0 118.46209 2644.0 121.029533 12766.0 123.035797 4664.0 123.045189 59019.0 125.024452 123638.0 135.044769 6238.0 137.024521 68512.0 139.040115 18502.0 142.87619 2939.0 143.598297 2390.0 146.036362 2426.0 147.045853 3058.0 149.024124 26385.0 151.040253 60744.0 158.979004 4649.0 159.045532 6225.0 160.053192 4240.0 161.060959 34646.0 162.032028 10088.0 163.039627 3831.0 164.011627 15723.0 165.019547 40306.0 167.034912 24502.0 174.955627 21322.0 175.039856 14602.0 175.076889 11635.0 179.03511 72179.0 185.060196 2708.0 187.039581 30905.0 188.048431 19609.0 199.075943 4211.0 202.063293 14482.0 203.035141 10379.0 203.071457 109335.0 205.050613 88462.0 217.08696 4372.0 221.082642 31147.0 227.071045 20699.0 230.058884 3328.0 231.030762 3335.0 245.081909 302546.0 247.061874 16750.0 261.890289 4831.0 271.062622 6028.0 289.071899 1456225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111121 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111121 SCANS=8687 63.300652 2335.0 76.635803 2294.0 81.034126 2253.0 82.409012 2271.0 92.390022 2868.0 95.050041 2724.0 97.029556 12862.0 103.977623 2198.0 104.301033 2486.0 109.029358 36433.0 123.045036 23440.0 125.024193 40357.0 126.717049 2348.0 126.972519 2166.0 136.232376 2673.0 137.024368 24353.0 139.040192 3872.0 149.024323 4554.0 151.040253 23463.0 158.000748 2531.0 158.979156 3950.0 161.060501 12668.0 164.011703 3647.0 165.01918 11933.0 167.034317 3615.0 174.955612 9440.0 179.035141 24225.0 187.039536 5640.0 188.048416 5654.0 203.035782 3262.0 203.071304 39783.0 205.050949 30900.0 221.0811 10751.0 227.071045 4106.0 245.081757 92155.0 245.110123 3575.0 271.06134 3008.0 289.071686 394260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111122 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111122 SCANS=8688 54.226559 2408.0 61.706379 2926.0 67.054688 4600.0 68.997719 10807.0 74.630333 2749.0 81.034119 3453.0 92.363152 3662.0 95.049431 31545.0 99.044144 3454.0 104.127403 2826.0 104.266853 3172.0 111.044823 4746.0 119.049309 33072.0 123.044067 1129837.0 127.038986 18862.0 137.059738 13496.0 139.039062 2129316.0 143.048981 15890.0 147.044052 286855.0 149.198349 3004.0 151.038834 69246.0 153.054932 13873.0 159.044067 3497.0 161.059601 84229.0 163.038757 30636.0 165.054672 514908.0 169.049454 50613.0 177.054306 13893.0 179.070419 52315.0 181.049561 24421.0 189.054337 22662.0 203.069717 4161.0 205.085815 5380.0 207.065231 139012.0 231.064957 5473.0 249.075302 47846.0 273.075409 57855.0 290.895966 3395.0 291.085846 480051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111123 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111123 SCANS=8689 64.003593 2894.0 68.99749 4826.0 73.959648 3362.0 74.199059 2341.0 95.049438 19517.0 97.028923 2789.0 97.917511 2495.0 111.044456 4244.0 118.868187 2478.0 119.048927 23167.0 123.044006 865693.0 127.038902 11053.0 135.044678 3145.0 137.059525 5183.0 139.039001 1640102.0 143.049484 10562.0 147.043961 217857.0 151.03894 56419.0 153.054977 10944.0 159.043808 3204.0 161.059631 65499.0 163.038849 23643.0 165.054596 392442.0 169.049606 35805.0 177.054855 3767.0 179.070038 33776.0 181.048798 20248.0 189.054306 21790.0 203.069107 3644.0 205.086105 3913.0 207.065109 110917.0 231.064972 3429.0 249.075119 40735.0 273.075256 54950.0 291.085876 401718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111124 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111124 SCANS=8690 55.079659 2419.0 66.741577 2556.0 68.997581 4780.0 84.384163 2897.0 91.098007 2617.0 95.049217 18390.0 96.031303 2751.0 118.656578 2787.0 119.04924 24873.0 123.043983 799492.0 125.176064 2664.0 127.038719 9833.0 130.029099 2897.0 134.980804 2741.0 137.060013 5773.0 139.038956 1497728.0 143.049316 6408.0 147.043961 200529.0 151.039078 59864.0 151.074936 2995.0 153.054245 11652.0 161.059708 57520.0 163.039017 23119.0 165.054581 370918.0 169.049255 38827.0 177.054276 4388.0 179.069977 35989.0 181.048996 19650.0 189.054321 22600.0 203.069626 2973.0 205.084717 5051.0 207.064987 110492.0 231.064468 3375.0 249.075439 36170.0 273.075592 43481.0 291.085846 360531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111125 PEPMASS=579.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111125 SCANS=8691 77.747849 2933.0 84.243263 2666.0 85.188911 2562.0 92.384117 3384.0 101.729286 2631.0 101.885841 2319.0 104.291634 3067.0 109.029793 3486.0 125.024292 3990.0 137.023895 4496.0 169.206497 2874.0 203.072189 4506.0 209.514938 5629.0 245.082291 15872.0 289.072052 153920.0 306.909485 2865.0 321.645538 2901.0 376.222565 2940.0 603.968506 3093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111126 PEPMASS=579.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111126 SCANS=8692 55.117119 2578.0 81.98468 2347.0 89.192047 2382.0 104.307999 4328.0 118.679161 3080.0 126.979698 2491.0 129.929794 2475.0 157.473465 2533.0 173.096481 2750.0 177.672501 2665.0 237.183487 2638.0 245.080444 3205.0 289.071838 74099.0 436.334869 2739.0 464.426697 2515.0 473.220856 3069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111127 PEPMASS=325.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111127 SCANS=8693 50.61055 2093.0 73.967453 2097.0 82.41288 2309.0 109.029282 10874.0 125.023949 11039.0 151.039734 3018.0 171.485016 2504.0 179.033829 3162.0 184.731644 2787.0 190.628174 2389.0 199.815903 2136.0 203.071991 4987.0 205.05072 4207.0 221.081635 2696.0 245.081543 18615.0 256.910553 15364.0 282.73645 2313.0 289.071594 171912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111128 PEPMASS=611.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37) INCHIAUX=YJQPYGGHQPGBLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111128 SCANS=8694 53.24744 3625.0 60.008621 8937.0 66.737717 5245.0 105.034332 7862.0 111.465408 4051.0 121.029266 9320.0 123.045189 57530.0 135.045212 29559.0 137.024155 107774.0 138.032715 31997.0 138.043716 4033.0 145.052979 18166.0 149.024155 66762.0 150.032272 28244.0 160.040359 27292.0 161.048126 17725.0 161.097183 29440.0 162.05545 51889.0 167.034653 32383.0 175.027496 5170.0 176.035278 220045.0 176.085129 5272.0 177.044128 8541.0 178.051056 95183.0 186.092133 68271.0 188.03537 76053.0 189.092102 65740.0 198.092545 61055.0 200.108276 122149.0 204.030228 498767.0 205.038086 3753738.0 206.045868 1005704.0 208.025497 6973.0 216.102509 64235.0 226.087082 32701.0 231.017838 31575.0 232.02504 852458.0 243.089539 40470.0 244.097946 980011.0 307.133545 109286.0 338.067505 5007.0 349.131683 21322.0 350.06778 62447.0 350.139832 93365.0 352.142761 6770.0 362.122894 7566.0 380.135284 2070934.0 393.121521 113471.0 394.129669 289011.0 394.187927 7678.0 406.115906 21464.0 422.125549 5777.0 423.141113 1805439.0 449.120605 38562.0 524.229736 111632.0 542.519348 5975.0 550.207764 21495.0 567.235779 23834.0 568.219238 1741469.0 611.225647 9412030.0 615.198425 5292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111129 PEPMASS=613.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37) INCHIAUX=YJQPYGGHQPGBLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111129 SCANS=8695 53.994011 4365.0 54.951 5205.0 55.0182 5910.0 55.054771 9320.0 59.049599 158201.0 62.023911 5412.0 67.05455 22676.0 68.997513 9072.0 69.070267 111354.0 71.013168 27935.0 71.049538 40634.0 73.065117 683429.0 74.648567 5390.0 77.03846 38417.0 79.054398 91205.0 81.070129 18337.0 83.049332 203651.0 85.028587 1112048.0 85.065033 134839.0 87.080452 34395.0 91.075272 7343.0 97.064812 1205399.0 99.080521 10970.0 101.059669 364901.0 105.033363 9639.0 107.049057 23023.0 111.080116 67126.0 115.075546 7240.0 117.05439 9863.0 118.614067 6528.0 125.0597 2324903.0 127.076118 10854.0 128.069855 39143.0 129.090958 75668.0 133.028366 1410915.0 139.075073 76847.0 143.070206 478456.0 147.04422 83651.0 151.039047 125000.0 157.085876 1168155.0 171.080582 25975.0 174.05484 10388.0 175.096252 26337.0 186.076019 1153302.0 189.090866 13448797.0 200.092072 54856.0 208.059006 6960.0 218.102142 3968910.0 322.071289 31137.0 345.168793 323862.0 378.132477 164639.0 396.143677 2606353.0 406.185608 100266.0 494.18335 7754.0 613.238403 1687962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111130 PEPMASS=635.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37) INCHIAUX=YJQPYGGHQPGBLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111130 SCANS=8696 60.523251 2841.0 75.850418 3479.0 143.840393 3479.0 179.067825 7414.0 179.838638 3229.0 197.077576 5539.0 211.071472 12722.0 226.951538 3856.0 240.083878 127294.0 252.608414 3289.0 357.450287 3299.0 418.125763 2052220.0 444.005798 3520.0 459.151062 16246.0 549.948608 3594.0 635.220886 1645058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111131 PEPMASS=1223.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37) INCHIAUX=YJQPYGGHQPGBLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111131 SCANS=8697 176.034943 8803.0 186.093781 8889.0 198.093292 6885.0 200.109421 8480.0 204.029816 83509.0 205.038055 591753.0 206.045898 320037.0 213.971405 7031.0 226.088028 12158.0 232.025284 262330.0 243.090149 7425.0 244.098099 253044.0 307.135132 47806.0 314.704132 7312.0 349.133423 9369.0 350.068115 14231.0 350.14035 42076.0 362.124695 7273.0 380.135376 987535.0 381.137695 14733.0 393.121826 119350.0 394.128967 86972.0 423.140839 320528.0 423.201996 14945.0 449.124542 10326.0 524.2323 12921.0 550.207336 25710.0 551.655029 7340.0 568.219299 897810.0 569.223572 33306.0 611.225586 6636446.0 612.228088 245679.0 1134.111816 9261.0 1223.463257 17200.0 1356.871826 11352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111132 PEPMASS=334.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl pyridine-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccnc1 INCHI=InChI=1S/C19H11NO5/c21-15-10-18(17-4-2-8-23-17)25-16-6-5-13(9-14(15)16)24-19(22)12-3-1-7-20-11-12/h1-11H INCHIAUX=AGNWAWLMIYMYHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111132 SCANS=8698 51.023651 13604.0 51.847912 3114.0 57.98217 2960.0 67.393646 3526.0 78.034126 405367.0 79.041924 3701.0 81.692436 3395.0 86.189377 3467.0 93.033752 4692.0 96.044357 61051.0 106.028702 2960580.0 111.031387 26098.0 114.055054 3632.0 119.060493 17976.0 138.011353 3169.0 161.937103 5260.0 198.054199 3474.0 200.047104 18402.0 212.808258 3623.0 224.034439 7937.0 228.040985 59836.0 229.048386 27863.0 242.042343 7112.0 246.952286 4334.0 255.029022 7594.0 276.999542 4980.0 289.046417 4205.0 290.081512 12410.0 306.077972 23311.0 316.058746 54283.0 332.053864 5969.0 332.498474 5152.0 333.060883 6487.0 333.112183 3403.0 334.070343 8702817.0 335.65213 6830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111133 PEPMASS=356.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl pyridine-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccnc1 INCHI=InChI=1S/C19H11NO5/c21-15-10-18(17-4-2-8-23-17)25-16-6-5-13(9-14(15)16)24-19(22)12-3-1-7-20-11-12/h1-11H INCHIAUX=AGNWAWLMIYMYHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111133 SCANS=8699 60.853329 2202.0 62.17107 2174.0 64.36187 2339.0 164.472809 2483.0 174.855347 2295.0 183.372269 2236.0 184.387039 2072.0 191.445114 2166.0 235.303223 2503.0 342.063873 2580.0 356.052155 218677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111134 PEPMASS=413.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[d]1,3-dioxolen-5-yl)-N-[N-(2-furylmethyl)carbamoyl]-N-phenylp rop-2-enamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)N(C(O)=NCc1ccco1)c1ccccc1 INCHI=InChI=1S/C22H18N2O5/c25-21(11-9-16-8-10-19-20(13-16)29-15-28-19)24(17-5-2-1-3-6-17)22(26)23-14-18-7-4-12-27-18/h1-13H,14-15H2,(H,23,26)/b11-9+ INCHIAUX=QIAZGMCSYZUPEX-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111134 SCANS=8700 64.99984 6731.0 73.504013 6995.0 81.033684 76105.0 100.68821 7618.0 109.73053 8716.0 175.03833 30268.0 208.85701 17800.0 270.181274 8982.0 395.101685 38884.0 395.233307 55982.0 410.913605 15226.0 413.11026 35289200.0 415.323822 11051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111135 PEPMASS=391.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[d]1,3-dioxolen-5-yl)-N-[N-(2-furylmethyl)carbamoyl]-N-phenylp rop-2-enamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)N(C(O)=NCc1ccco1)c1ccccc1 INCHI=InChI=1S/C22H18N2O5/c25-21(11-9-16-8-10-19-20(13-16)29-15-28-19)24(17-5-2-1-3-6-17)22(26)23-14-18-7-4-12-27-18/h1-13H,14-15H2,(H,23,26)/b11-9+ INCHIAUX=QIAZGMCSYZUPEX-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111135 SCANS=8701 52.925152 2560.0 65.304916 2374.0 71.085777 2781.0 75.292389 2835.0 81.033592 13499.0 89.038673 12375.0 98.060287 3149.0 117.033783 19187.0 120.044189 5762.0 135.043427 5105.0 145.028305 191423.0 146.023529 30756.0 147.044098 14968.0 149.023376 29896.0 163.038742 97931.0 174.569763 2694.0 175.038864 1143872.0 186.054642 4743.0 210.155685 4377.0 211.040543 3137.0 236.071243 4594.0 236.770767 2593.0 246.054474 97155.0 248.071426 19183.0 252.065567 53639.0 264.064545 4174.0 266.080505 11026.0 276.065277 59874.0 278.969482 3229.0 294.075592 1809730.0 368.064056 4541.0 391.197845 4628.0 391.245575 17113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111136 PEPMASS=389.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[d]1,3-dioxolen-5-yl)-N-[N-(2-furylmethyl)carbamoyl]-N-phenylp rop-2-enamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)N(C(O)=NCc1ccco1)c1ccccc1 INCHI=InChI=1S/C22H18N2O5/c25-21(11-9-16-8-10-19-20(13-16)29-15-28-19)24(17-5-2-1-3-6-17)22(26)23-14-18-7-4-12-27-18/h1-13H,14-15H2,(H,23,26)/b11-9+ INCHIAUX=QIAZGMCSYZUPEX-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111136 SCANS=8702 64.561813 2387.0 66.0345 3732.0 69.034309 18053.0 92.050568 10394.0 92.383759 2987.0 96.045547 103956.0 108.112717 2602.0 117.034737 20005.0 117.04493 2556.0 119.050598 5673.0 135.056702 4809.0 144.045715 11470.0 145.029861 4593.0 145.040756 35203.0 146.986938 2720.0 157.804184 2858.0 161.03595 2919.0 209.936935 5183.0 215.082993 30046.0 216.064285 3205.0 238.088409 4084.0 241.062225 4924.0 249.067688 13409.0 252.990784 11595.0 254.987488 4206.0 263.082611 22828.0 264.067474 3524.0 266.082397 13489.0 270.078125 6070.0 282.980286 3662.0 291.077789 289014.0 304.981903 29799.0 314.10672 2662.0 315.076141 4719.0 315.114471 3374.0 324.988861 6141.0 325.095856 4068.0 341.092926 10969.0 342.100128 2662.0 343.109741 5459.0 348.976532 3091.0 368.983307 11173.0 371.104065 113622.0 388.997314 32595.0 389.114899 1182774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111137 PEPMASS=425.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[d]1,3-dioxolen-5-yl)-N-[N-(2-furylmethyl)carbamoyl]-N-phenylp rop-2-enamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)N(C(O)=NCc1ccco1)c1ccccc1 INCHI=InChI=1S/C22H18N2O5/c25-21(11-9-16-8-10-19-20(13-16)29-15-28-19)24(17-5-2-1-3-6-17)22(26)23-14-18-7-4-12-27-18/h1-13H,14-15H2,(H,23,26)/b11-9+ INCHIAUX=QIAZGMCSYZUPEX-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111137 SCANS=8703 67.88308 2441.0 72.124603 2537.0 73.958771 2952.0 92.382683 3255.0 94.932899 3112.0 112.985107 4082.0 124.510551 2682.0 168.989944 4560.0 176.122528 3080.0 218.987747 2306.0 254.986435 3650.0 291.080109 8651.0 359.937012 2474.0 380.974152 2902.0 384.973206 5506.0 389.114868 80909.0 404.977203 30945.0 406.976318 3036.0 424.984924 58768.0 425.256012 3415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111138 PEPMASS=517.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111138 SCANS=8704 58.562271 4926.0 60.53796 7761.0 66.740753 5484.0 85.445534 5611.0 128.098785 5176.0 136.207062 5118.0 188.047379 94890.0 189.054916 27106.0 201.057037 11078.0 201.091949 247510.0 203.107437 7407.0 213.091476 22271.0 215.071426 68829.0 216.042999 8734.0 229.086731 786723.0 230.094635 1664642.0 231.102448 4067154.0 242.057953 7594.0 247.098007 8791.0 257.081879 105992.0 258.089783 93617.0 259.097382 2109068.0 277.795929 6474.0 385.109314 12845.0 400.129944 52481.0 403.121063 9062.0 418.141296 69949.0 428.122223 172587.0 429.13324 34115.0 433.203217 9579.0 441.132416 27364.0 443.186584 201122.0 445.165619 8990.0 446.133057 52180.0 447.14444 10228.0 454.177734 9163.0 455.154083 5196.0 456.165955 44626.0 459.141052 7365.0 460.18573 58240.0 461.196899 1007239.0 470.172272 49093.0 471.181122 2859834.0 473.160797 30893.0 484.149933 8141.0 488.187653 13497.0 489.191925 1343141.0 499.1763 1636765.0 502.16394 29415.0 514.180237 10632.0 515.169617 6694.0 517.186951 24540912.0 518.190552 22173.0 520.227417 6559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111139 PEPMASS=501.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111139 SCANS=8705 54.484131 3305.0 61.751591 3524.0 83.049522 4881.0 89.985527 3291.0 124.286499 3642.0 189.05426 8735.0 201.092316 3664.0 203.105637 5464.0 209.914886 14380.0 213.090851 4216.0 214.09935 4953.0 215.068939 4493.0 217.048752 7834.0 229.084717 4369.0 231.101334 3908.0 243.068604 5788.0 243.101044 40303.0 259.095459 21381.0 276.873657 4039.0 346.082275 4352.0 353.917358 4160.0 361.105713 20016.0 385.138428 5550.0 388.095581 6603.0 389.100433 21081.0 409.178406 3847.0 412.169678 8733.0 413.134491 6095.0 415.116241 8011.0 417.096741 8771.0 425.140839 27107.0 427.192963 5206.0 430.139221 22672.0 431.146179 5426.0 437.17337 29931.0 440.121307 16755.0 440.171021 9793.0 441.176605 46543.0 443.149628 31817.0 453.131348 64477.0 455.184875 83502.0 457.168945 32027.0 458.176727 66672.0 459.141571 14353.0 465.169464 76849.0 468.156128 317090.0 471.133942 29839.0 473.195343 172301.0 483.179352 1372507.0 486.165924 229805.0 486.248962 7465.0 499.174774 31606.0 501.190033 8821274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111140 PEPMASS=517.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111140 SCANS=8706 63.675209 2431.0 77.556328 2519.0 79.419952 2901.0 82.398163 2776.0 95.52887 2742.0 128.520035 3050.0 201.091248 4687.0 211.128922 2697.0 229.087311 18597.0 230.094009 36166.0 231.102234 82745.0 259.097626 36589.0 279.541016 3046.0 443.189362 3179.0 461.197296 17011.0 471.181122 63898.0 489.192322 32146.0 499.174133 29594.0 517.187012 589108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111141 PEPMASS=519.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111141 SCANS=8707 56.861691 2970.0 58.015339 2550.0 58.317101 2665.0 60.66526 2766.0 82.383347 2912.0 92.362129 3853.0 112.445686 2918.0 182.81369 2946.0 183.32164 2669.0 196.945007 2815.0 203.106369 3064.0 212.668091 3386.0 346.072174 3338.0 410.867615 2781.0 417.089783 3534.0 426.691315 3224.0 441.174377 4277.0 443.144989 3358.0 453.129944 3425.0 455.18576 4410.0 458.170532 4785.0 465.169891 6542.0 468.156616 30489.0 473.192566 26444.0 483.179108 196853.0 486.166809 33616.0 499.175354 4080.0 501.190033 1464044.0 518.835754 4146.0 519.197876 51831.0 519.307739 4915.0 519.438782 13878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111142 PEPMASS=501.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111142 SCANS=8708 52.131199 2733.0 52.877941 3000.0 55.806278 2773.0 64.683746 3700.0 73.73999 2784.0 75.060806 2981.0 82.389374 2983.0 92.365227 4898.0 95.662903 3268.0 97.080254 2775.0 189.253632 2985.0 243.102127 4709.0 285.250671 2979.0 361.106354 4396.0 425.137726 3430.0 428.244415 3331.0 430.135254 3180.0 437.171356 6520.0 440.162811 4229.0 441.172119 6973.0 443.149933 4862.0 453.129883 23760.0 455.184631 17950.0 457.169403 9638.0 458.169647 16022.0 465.168671 21179.0 468.155945 78171.0 471.141632 5723.0 473.193573 55147.0 483.179443 351609.0 486.165955 58832.0 499.174377 5043.0 501.190094 2424407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111143 PEPMASS=519.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111143 SCANS=8709 65.305794 2815.0 73.937027 2550.0 78.930611 2874.0 82.378708 2756.0 85.884758 2670.0 115.92794 2427.0 123.186707 2714.0 124.121437 3716.0 208.897278 3034.0 215.372543 2759.0 236.137573 4756.0 259.096161 4220.0 389.100922 4365.0 455.186523 4713.0 458.1745 4821.0 465.16861 5049.0 468.15271 28746.0 471.141113 3266.0 473.196381 21192.0 483.179962 143200.0 486.165222 23766.0 501.190155 1191732.0 519.200684 40525.0 519.438293 24434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111144 PEPMASS=501.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(4-bromophenyl)-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl) 2- 1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16BrF3N4O/c24-17-7-5-15(6-8-17)19-11-20(23(25,26)27)31-21(29-19)18(12-28-31)22(32)30-10-9-14-3-1-2-4-16(14)13-30/h1-8,11-12H,9-10,13H2 INCHIAUX=SECDNTMKAIXVGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111144 SCANS=8710 54.02705 3182.0 81.251801 4056.0 82.406487 3101.0 90.976517 3374.0 104.295326 3325.0 128.046951 3785.0 132.080673 12510.0 155.158188 3043.0 202.260544 3451.0 202.958603 3162.0 231.350708 3320.0 344.763733 3052.0 345.0737 3277.0 357.979065 16171.0 365.967743 6639.0 367.920349 5160.0 367.963165 524496.0 385.97403 2891546.0 387.971619 7378.0 428.01944 6463.0 501.052429 2127365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111145 PEPMASS=523.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(4-bromophenyl)-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl) 2- 1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16BrF3N4O/c24-17-7-5-15(6-8-17)19-11-20(23(25,26)27)31-21(29-19)18(12-28-31)22(32)30-10-9-14-3-1-2-4-16(14)13-30/h1-8,11-12H,9-10,13H2 INCHIAUX=SECDNTMKAIXVGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111145 SCANS=8711 60.53574 3807.0 67.96711 2987.0 71.837418 2871.0 80.20813 3045.0 98.846313 3808.0 99.423866 2796.0 103.203918 2829.0 148.612686 2836.0 322.249237 3268.0 523.03479 3512438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111146 PEPMASS=458.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 INCHI=InChI=1S/C28H27NO5/c1-18-5-9-20(10-6-18)29-26(30)17-32-22-13-14-23-24(15-22)33-16-25(27(23)31)34-21-11-7-19(8-12-21)28(2,3)4/h5-16H,17H2,1-4H3,(H,29,30) INCHIAUX=JDPIYAUUXXERCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111146 SCANS=8712 52.905418 3833.0 57.070389 237038.0 62.814651 3958.0 66.733322 3868.0 82.386589 4246.0 93.069809 5872.0 104.269463 3845.0 105.069473 7122.0 118.064941 25301.0 120.080727 186252.0 120.09536 4799.0 137.02359 17551.0 148.075592 66563.0 149.022888 13587.0 167.03447 4792.0 190.089447 4172.0 239.071457 7493.0 255.064941 4488267.0 267.065887 46817.0 295.060577 5680.0 311.12735 689086.0 323.125336 5712.0 402.133118 1440907.0 443.167938 8287.0 455.613556 4211.0 455.677704 9751.0 458.195831 10711885.0 460.736816 8094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111147 PEPMASS=480.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 INCHI=InChI=1S/C28H27NO5/c1-18-5-9-20(10-6-18)29-26(30)17-32-22-13-14-23-24(15-22)33-16-25(27(23)31)34-21-11-7-19(8-12-21)28(2,3)4/h5-16H,17H2,1-4H3,(H,29,30) INCHIAUX=JDPIYAUUXXERCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111147 SCANS=8713 75.39151 3298.0 79.523933 3440.0 85.066269 2950.0 90.976532 2646.0 104.269997 3319.0 104.903313 3059.0 173.626236 2674.0 220.718872 3102.0 252.763168 2952.0 480.17807 3306340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111148 PEPMASS=456.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 INCHI=InChI=1S/C28H27NO5/c1-18-5-9-20(10-6-18)29-26(30)17-32-22-13-14-23-24(15-22)33-16-25(27(23)31)34-21-11-7-19(8-12-21)28(2,3)4/h5-16H,17H2,1-4H3,(H,29,30) INCHIAUX=JDPIYAUUXXERCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111148 SCANS=8714 63.71051 2864.0 65.445229 2753.0 73.419907 2891.0 73.965042 3168.0 104.302696 3348.0 106.065887 3371.0 107.050621 21827.0 115.964653 3021.0 122.476929 3019.0 131.096115 3036.0 170.094925 2760.0 208.037354 5606.0 208.058899 17329.0 290.101074 3606.0 291.631165 3042.0 293.083374 6160.0 293.119293 3551.0 296.090668 3495.0 309.113525 2587465.0 323.129486 12730.0 326.082397 3359.0 337.105927 3746.0 348.124512 3605.0 349.10791 106891.0 368.063568 2953.0 382.704132 3206.0 398.176514 299242.0 456.18219 1138614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111149 PEPMASS=502.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 INCHI=InChI=1S/C28H27NO5/c1-18-5-9-20(10-6-18)29-26(30)17-32-22-13-14-23-24(15-22)33-16-25(27(23)31)34-21-11-7-19(8-12-21)28(2,3)4/h5-16H,17H2,1-4H3,(H,29,30) INCHIAUX=JDPIYAUUXXERCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111149 SCANS=8715 59.183922 2485.0 79.939789 2439.0 100.779228 2483.0 127.466377 2542.0 136.223083 3735.0 231.11795 3003.0 308.213409 2994.0 309.11319 210780.0 321.163269 2560.0 349.108032 5985.0 365.888855 3141.0 393.421814 3077.0 398.174957 20017.0 456.18161 159699.0 501.986053 5925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111150 PEPMASS=413.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3 INCHIAUX=LPTITAGPBXDDGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111150 SCANS=8716 53.03907 4874.0 58.059109 3188.0 60.538361 3195.0 61.02887 8026.0 66.742554 4968.0 81.033737 94767.0 81.038719 5016.0 82.876137 3476.0 83.010696 16372.0 85.028908 7883.0 86.030144 3168.0 97.028473 65496.0 99.043999 4726.0 101.46331 3199.0 104.287697 5252.0 109.02845 1072054.0 125.020813 44448.0 127.03894 550775.0 131.010086 23820.0 139.039001 67100.0 149.020691 13864.0 154.940216 3038.0 169.049469 469901.0 171.734619 3603.0 191.031342 227442.0 198.908463 3139.0 209.04213 4893.0 211.060013 63741.0 229.071533 4506.0 233.041748 62682.0 250.255569 3716.0 251.052383 1538773.0 292.080566 4785.0 293.062744 523777.0 331.102264 66537.0 334.629181 3477.0 335.050659 3813.0 353.083893 2728636.0 413.10495 3321803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111151 PEPMASS=408.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3 INCHIAUX=LPTITAGPBXDDGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111151 SCANS=8717 51.011749 2847.0 52.9221 3265.0 61.028961 23060.0 62.503349 2600.0 74.838821 3117.0 81.03376 107503.0 85.028526 4386.0 86.170052 3292.0 92.376137 3197.0 97.028397 82234.0 99.044243 5917.0 103.039146 11998.0 108.044167 5700.0 109.028412 1643402.0 127.038887 876328.0 135.039642 2894.0 139.038834 109162.0 163.599396 2621.0 169.049423 1205788.0 190.766495 2821.0 195.091324 2913.0 211.05986 137002.0 229.070541 16998.0 271.080505 69305.0 331.101746 1076740.0 381.201843 3850.0 381.464172 3387.0 408.157867 5795.0 408.22171 12551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111152 PEPMASS=431.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208577 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O INCHI=InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9?,10+,11+,15-,17-,18+,19-,20?/m1/s1 INCHIAUX=FPUXKXIZEIDQKW-JHYXGPMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111152 SCANS=8718 52.812778 3551.0 67.959831 3208.0 73.955688 5218.0 81.607094 4159.0 104.287933 4779.0 126.299767 3889.0 182.41301 3849.0 301.864227 4582.0 387.141083 5468.0 428.822266 15389.0 431.130646 14376409.0 433.457153 8504.0 449.140259 20412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111153 PEPMASS=453.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208577 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O INCHI=InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9?,10+,11+,15-,17-,18+,19-,20?/m1/s1 INCHIAUX=FPUXKXIZEIDQKW-JHYXGPMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111153 SCANS=8719 72.992737 56757.0 73.029457 4448.0 73.963631 3385.0 80.685127 2635.0 92.391571 3167.0 105.620216 2765.0 112.985878 26366.0 117.070892 4399.0 125.023827 4138.0 135.081436 3921.0 139.113739 3433.0 141.019608 3906.0 161.060822 5397.0 172.090683 3785.0 180.972504 3829.0 193.051544 3083.0 203.035309 3730.0 207.139771 4704.0 207.176376 3258.0 216.115417 21186.0 217.123398 2946.0 217.159805 16616.0 218.094925 6106.0 227.143219 3482.0 229.160385 39112.0 233.118637 11135.0 233.156479 3193.0 235.170029 35040.0 245.15509 41661.0 247.170303 18506.0 248.960098 17242.0 255.139038 4553.0 257.155365 20936.0 260.105652 33142.0 263.16568 11019.0 271.135101 17687.0 273.149963 24973.0 275.165283 18729.0 277.143524 5755.0 289.145874 23369.0 291.1604 11885.0 301.145172 19246.0 305.139648 13281.0 307.154968 41683.0 316.947357 6412.0 317.139801 6558.0 319.154846 62533.0 333.133514 47655.0 335.150665 41229.0 345.134003 3673.0 351.14505 1025373.0 363.144531 42288.0 368.364624 2712.0 379.140137 266430.0 407.134888 721010.0 453.140289 145652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111154 PEPMASS=409.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208577 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O INCHI=InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9?,10+,11+,15-,17-,18+,19-,20?/m1/s1 INCHIAUX=FPUXKXIZEIDQKW-JHYXGPMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111154 SCANS=8720 55.054539 4307.0 57.070309 46219.0 59.04953 14482.0 62.021111 3236.0 66.746674 3626.0 67.054619 5446.0 69.03376 22402.0 69.070328 25996.0 79.054459 5815.0 81.070091 7833.0 83.012909 30109.0 83.049606 8610.0 83.085533 22602.0 88.853256 3097.0 91.05452 4971.0 92.38401 6058.0 92.483429 3247.0 93.069992 13026.0 95.049507 4135.0 95.085663 94454.0 97.028343 4186.0 97.064636 19340.0 99.080231 15500.0 101.023354 7571.0 105.069733 13326.0 107.04892 19762.0 107.085281 8321.0 109.064438 4123.0 111.080307 58886.0 113.023628 5123.0 113.096046 153827.0 119.085373 23301.0 121.06485 5928.0 121.100906 14116.0 123.08046 15422.0 127.038849 6937.0 127.566063 4322.0 129.06987 4798.0 131.08519 16643.0 133.064972 14968.0 133.101288 6932.0 133.567093 3441.0 135.044281 5150.0 135.080368 7404.0 143.034225 12649.0 143.085922 26821.0 145.064819 16626.0 145.101334 29095.0 146.900818 3900.0 147.044342 6828.0 147.080215 20860.0 147.116653 12825.0 149.060104 4316.0 155.085251 8394.0 157.065216 7684.0 157.101288 71236.0 159.080276 32810.0 159.116699 34328.0 161.05925 21121.0 161.095963 21443.0 163.038376 7521.0 163.074768 5058.0 165.054352 3917.0 165.091171 4610.0 167.085449 5211.0 169.063751 6065.0 169.101273 25370.0 171.080399 34292.0 171.116516 22902.0 173.060425 27855.0 173.095871 62825.0 173.131897 4069.0 175.038895 7568.0 175.076004 31798.0 175.112274 29003.0 177.05455 18610.0 177.127106 5135.0 179.085846 4007.0 181.049149 6778.0 181.100952 17273.0 183.063339 3717.0 183.0802 14555.0 183.117035 16478.0 185.059387 7218.0 185.096054 52972.0 185.132004 5096.0 187.038513 4302.0 187.075287 40409.0 187.111832 69510.0 189.054504 16335.0 189.090668 32905.0 189.127167 5128.0 191.032974 4098.0 191.07019 20654.0 191.106491 4292.0 193.049347 4357.0 193.104492 3997.0 193.122513 23814.0 194.110107 6251.0 195.080933 4676.0 197.096222 46403.0 197.132172 23811.0 199.076309 33018.0 199.111084 49776.0 199.147476 13178.0 201.05455 7779.0 201.091064 70295.0 201.126663 14233.0 203.033951 6889.0 203.069672 28915.0 203.1064 37084.0 205.049484 26519.0 205.085052 5818.0 207.06514 7160.0 207.116898 15998.0 209.095779 22895.0 209.132126 46649.0 210.103683 6351.0 211.075577 16841.0 211.11116 27016.0 211.147949 8522.0 213.054428 8699.0 213.09082 42722.0 213.126846 24436.0 215.07048 26880.0 215.10643 72249.0 215.143326 17600.0 217.049072 14681.0 217.085281 51386.0 217.121948 8423.0 219.065445 5990.0 219.101212 15210.0 221.04361 8440.0 221.080673 21361.0 225.053131 5486.0 225.091217 57107.0 225.126953 69142.0 227.069885 14837.0 227.106323 73552.0 227.142883 79169.0 229.049286 24753.0 229.085388 38264.0 229.122314 25888.0 229.159302 8109.0 231.065277 14321.0 231.10054 17178.0 233.081024 7721.0 233.116592 8659.0 235.114075 26300.0 237.088699 5390.0 237.097382 4450.0 237.127396 95539.0 239.069077 5454.0 239.106659 28776.0 239.142899 22592.0 241.086319 27614.0 241.122787 27448.0 243.067841 24756.0 243.102768 54767.0 243.136627 59638.0 245.080719 34943.0 245.116745 21631.0 245.152649 34033.0 247.059647 32059.0 247.094284 7435.0 249.075424 201143.0 251.056015 7561.0 253.086121 38995.0 253.122055 159635.0 255.102188 26366.0 255.137772 121338.0 257.080292 7939.0 257.116608 21199.0 257.152191 6317.0 259.095886 26800.0 259.130951 6285.0 261.078094 6024.0 261.111664 26928.0 261.148285 13963.0 263.107483 37955.0 265.122192 51206.0 267.13855 5494.0 269.116943 7537.0 271.062866 6540.0 271.096924 35862.0 271.132446 142556.0 271.163269 5729.0 273.078705 6367.0 273.111816 76900.0 273.148132 47356.0 275.05603 8168.0 275.091736 4207.0 275.126678 8629.0 277.071228 4163.0 277.142914 5636.0 281.081848 9197.0 281.116821 171104.0 281.149628 6393.0 283.097015 5095.0 283.132385 129164.0 283.166138 5082.0 285.076202 5410.0 285.111603 7841.0 285.144745 8862.0 287.091797 32505.0 287.124176 5649.0 289.07312 9393.0 289.106812 31950.0 289.143127 98513.0 291.098785 18549.0 291.1604 5948.0 293.11554 4543.0 299.094971 10647.0 299.127258 243847.0 301.106659 20259.0 301.142517 138631.0 301.182648 4778.0 303.086029 20214.0 303.122589 7868.0 305.101654 35048.0 307.117035 22788.0 309.112183 88580.0 311.12674 31023.0 315.122253 24029.0 317.068634 12331.0 317.137726 239221.0 319.112457 8278.0 319.153412 163511.0 327.122223 267496.0 329.137634 126764.0 331.117126 28659.0 335.075989 7962.0 335.148376 75598.0 337.106598 15479.0 345.13269 845050.0 347.148712 179221.0 355.117462 95828.0 363.143158 509339.0 373.127594 297758.0 381.154144 17747.0 391.138184 245677.0 391.260376 14776.0 409.14859 2047785.0 409.271637 132142.0 427.15921 3795502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111155 PEPMASS=407.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208577 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O INCHI=InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9?,10+,11+,15-,17-,18+,19-,20?/m1/s1 INCHIAUX=FPUXKXIZEIDQKW-JHYXGPMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111155 SCANS=8721 57.034191 13123.0 59.013321 4292.0 68.025047 3517.0 68.99794 4801.0 71.013474 31674.0 71.049957 42323.0 72.00885 4160.0 72.992867 641090.0 73.029266 105676.0 76.090569 3455.0 81.034271 20034.0 82.409927 3871.0 83.050293 5038.0 91.055107 24481.0 93.034317 3499.0 93.070801 6034.0 95.04982 4641.0 97.029373 4452.0 99.045181 29113.0 104.298233 3672.0 107.050552 31357.0 108.021347 4363.0 109.02948 6899.0 109.065826 17116.0 111.008537 4222.0 111.044861 8359.0 111.081482 17998.0 113.024521 17040.0 115.003906 4877.0 117.070999 121659.0 119.049988 8586.0 121.029343 5822.0 121.065842 8506.0 121.102127 5552.0 122.037811 3481.0 123.04528 52453.0 123.081581 6867.0 125.02446 39201.0 125.097069 6510.0 127.039673 5322.0 133.065933 31020.0 134.073837 14874.0 135.044952 17503.0 135.081619 114957.0 137.060883 44173.0 137.097626 7893.0 139.112564 53684.0 145.065765 29831.0 149.024826 5544.0 149.061096 12445.0 149.097305 16301.0 151.040588 4294.0 151.076782 4420.0 153.055618 17661.0 154.078964 7871.0 157.065903 7246.0 159.045013 14063.0 161.060852 166677.0 161.133331 20118.0 162.069061 3988.0 163.039795 6095.0 163.076035 23105.0 163.11264 17348.0 164.083603 25107.0 165.055252 5755.0 165.091721 15076.0 165.128815 5453.0 167.035492 4606.0 167.107605 80293.0 171.08139 48123.0 172.089371 109010.0 175.113022 43424.0 177.019363 5184.0 177.055649 16078.0 177.128159 18079.0 179.071289 55106.0 179.107605 7889.0 179.144196 36290.0 181.122726 3954.0 185.060532 14334.0 187.040192 14806.0 187.076843 3970.0 187.149567 7465.0 188.048401 6986.0 188.084442 5443.0 189.055496 22615.0 189.091721 21555.0 189.128632 34707.0 190.100235 49161.0 191.108292 26168.0 191.143906 47709.0 193.123428 18259.0 195.06604 7412.0 198.069534 5435.0 199.076965 8369.0 200.085098 45082.0 201.128464 21348.0 203.036377 7310.0 203.071701 67820.0 203.106262 6188.0 203.144608 18386.0 204.115494 4920.0 205.051239 40916.0 205.123596 17237.0 205.159058 6886.0 207.138901 8589.0 207.175247 17128.0 211.149612 47479.0 213.127808 5676.0 215.144424 22394.0 216.079269 8471.0 216.115662 22517.0 217.08757 6123.0 217.123764 79999.0 217.159134 58442.0 218.094803 101216.0 218.130997 7559.0 219.102203 37411.0 219.13858 8150.0 219.175522 23350.0 223.060379 7495.0 223.133926 24719.0 227.107498 5886.0 227.144119 48557.0 228.117569 3907.0 229.15976 696706.0 231.138809 20344.0 232.147308 20782.0 233.11879 32204.0 233.154205 14611.0 235.134476 41441.0 235.170364 46179.0 239.14418 42105.0 243.138306 5024.0 244.074524 8931.0 244.110794 4533.0 245.118515 59443.0 245.154541 97498.0 247.139313 13915.0 247.170319 375865.0 249.15097 6439.0 255.139603 115235.0 255.165512 4544.0 257.154816 312475.0 259.134186 6493.0 260.104584 15459.0 261.11676 31273.0 261.144958 30212.0 262.085327 7742.0 262.11969 4778.0 263.131927 8639.0 263.165192 33926.0 271.133911 43040.0 273.14975 428705.0 274.890991 4548.0 275.165405 337166.0 277.109039 4044.0 277.143768 5456.0 279.160583 14190.0 283.134277 45004.0 288.098694 4229.0 289.107086 5959.0 289.144379 156626.0 291.160278 315560.0 299.128815 45990.0 301.144592 309657.0 305.139252 17318.0 307.117706 6262.0 307.154877 64770.0 317.139191 160438.0 319.15509 1020221.0 327.122772 34295.0 333.134644 65035.0 335.150208 695830.0 345.13385 139198.0 345.181244 5452.0 351.144928 900297.0 361.126587 37294.0 363.144897 607538.0 379.139587 212822.0 382.241058 3866.0 389.124084 42085.0 407.134827 3749086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111156 PEPMASS=385.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C15H17BrN2O5/c1-7-11(14(20)23-4)12(17-15(21)18(7)2)8-5-9(16)13(19)10(6-8)22-3/h5-6,12,19H,1-4H3,(H,17,21) INCHIAUX=BCEQAFYQTMMWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111156 SCANS=8722 51.03952 3157.0 53.3316 3080.0 56.049992 1536234.0 75.055634 236797.0 82.029083 5517.0 88.075974 28113.0 92.374001 2919.0 96.044357 4741.0 98.060043 77353.0 128.070343 24210.0 130.086258 17408.0 151.050049 164792.0 173.06102 3919.0 174.067841 12019.0 176.046997 34453.0 183.076294 688894.0 189.077545 12476.0 201.054901 19655.0 202.064194 6477.0 203.093689 13190.0 214.969986 39783.0 216.06517 20462.0 217.073776 42341.0 222.939087 5359.0 229.981293 3833.0 231.088379 31595.0 232.072433 40194.0 235.973022 4438.0 243.996063 20045.0 244.980423 220178.0 250.96965 4393.0 252.985657 92461.0 254.964706 188386.0 255.960159 43656.0 263.941132 7689.0 267.96344 6213.0 267.996277 172461.0 277.981995 6276.0 278.964691 627028.0 280.977203 4401.0 282.011749 67660.0 294.982513 5667.0 295.991821 147255.0 309.974274 7753.0 310.006683 585810.0 310.990692 619958.0 328.017456 86437.0 342.03299 1923995.0 353.013214 38188.0 385.038818 3703547.0 403.048431 4184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111157 PEPMASS=769.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C15H17BrN2O5/c1-7-11(14(20)23-4)12(17-15(21)18(7)2)8-5-9(16)13(19)10(6-8)22-3/h5-6,12,19H,1-4H3,(H,17,21) INCHIAUX=BCEQAFYQTMMWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111157 SCANS=8723 112.656471 3817.0 128.070587 6701.0 130.086182 443454.0 136.213242 4096.0 137.305038 3922.0 151.049911 31103.0 156.065277 160601.0 183.07608 121633.0 214.968399 8508.0 217.072556 5227.0 244.980759 31823.0 252.986328 8122.0 254.965546 18652.0 255.959869 576543.0 267.996368 27126.0 278.96463 145037.0 280.174103 4346.0 282.012421 16411.0 295.991638 40113.0 310.006622 172430.0 310.990723 87942.0 328.017395 6637.0 342.03302 286360.0 353.013336 14818.0 385.038818 3430826.0 426.065796 26184.0 445.10025 5196.0 982.007751 4297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111158 PEPMASS=383.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C15H17BrN2O5/c1-7-11(14(20)23-4)12(17-15(21)18(7)2)8-5-9(16)13(19)10(6-8)22-3/h5-6,12,19H,1-4H3,(H,17,21) INCHIAUX=BCEQAFYQTMMWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111158 SCANS=8724 63.315201 2091.0 76.19297 2106.0 78.913422 4926.0 78.918663 137948.0 118.668388 3157.0 119.208366 2547.0 154.283447 2460.0 227.966446 16292.0 307.992432 5623.0 324.995239 189890.0 340.018585 841402.0 341.725616 2554.0 383.02478 321949.0 429.758484 2298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111159 PEPMASS=480.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phomin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 INCHIAUX=GBOGMAARMMDZGR-TYHYBEHESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111159 SCANS=8725 55.017769 3199.0 55.054619 6811.0 58.149879 3151.0 65.038963 3687.0 67.054672 34565.0 67.242188 3418.0 69.070053 6382.0 69.274986 3596.0 73.942902 3129.0 79.054604 45908.0 81.03376 4431.0 81.070213 52106.0 82.028412 4090.0 82.390968 3683.0 83.049347 25173.0 85.064888 5389.0 91.054359 318655.0 93.070007 84774.0 95.048927 5826.0 95.085609 64844.0 96.044228 13022.0 97.064659 5148.0 99.044006 3996.0 104.273483 3582.0 105.069763 120447.0 107.049316 31485.0 107.085442 67325.0 109.0644 16756.0 109.100754 18437.0 111.037033 3375.0 111.044067 61145.0 117.069908 54338.0 119.048782 5401.0 119.085533 91980.0 120.062073 20812.0 120.080757 206439.0 121.064613 22751.0 121.101624 32340.0 123.080109 15842.0 129.069901 37312.0 131.085556 75241.0 132.081482 4593.0 133.064453 22606.0 133.101166 80215.0 134.096542 4659.0 135.080551 38672.0 135.116669 7254.0 136.075409 17250.0 137.058624 5243.0 137.095276 6321.0 139.074799 4385.0 141.069595 26087.0 143.085358 57680.0 144.080292 22331.0 145.064499 14477.0 145.100922 81499.0 146.059692 58449.0 147.08046 34642.0 147.116699 45392.0 148.075653 3468.0 149.09581 13788.0 149.13327 3691.0 150.764496 3578.0 153.069794 4512.0 155.085556 28049.0 157.064255 4211.0 157.101074 38767.0 158.060181 6075.0 159.0802 17023.0 159.116791 87053.0 160.075821 19818.0 161.082794 9249.0 161.096146 66338.0 161.131882 34978.0 162.090988 4657.0 163.111725 6530.0 165.070068 3961.0 165.090576 4501.0 167.085541 19786.0 169.101334 37948.0 170.096115 4928.0 171.079834 13613.0 171.117157 37724.0 172.075638 129550.0 173.082809 15766.0 173.098038 23756.0 173.132095 17137.0 174.091461 38481.0 175.112335 31445.0 179.08548 13385.0 179.105408 6843.0 180.093414 5773.0 181.101425 30050.0 183.117126 23839.0 184.074921 18738.0 185.081345 8343.0 185.097656 7406.0 185.131882 14868.0 186.091049 47337.0 187.112411 40413.0 187.145645 3634.0 188.10582 6177.0 189.127106 14287.0 191.106613 5305.0 193.100632 17977.0 195.116669 35602.0 196.12706 4593.0 197.096481 7280.0 197.132492 24286.0 198.09079 55110.0 199.097443 5838.0 199.147812 13536.0 200.106461 31049.0 202.085846 4430.0 205.102676 5190.0 207.11615 22547.0 207.917145 14271.0 209.132339 29268.0 210.091522 5875.0 211.1483 17870.0 212.106247 19210.0 214.121155 5421.0 218.111435 3945.0 219.116699 6656.0 221.132553 8458.0 222.127213 4368.0 223.147675 16532.0 224.107056 14161.0 224.143021 6505.0 225.126526 4180.0 225.163086 16083.0 226.121109 19115.0 233.132431 15513.0 235.110275 4074.0 235.147156 21893.0 236.10643 23062.0 237.112366 4798.0 238.121613 18604.0 240.137772 83009.0 242.153641 8349.0 247.148315 5596.0 248.107697 3527.0 249.162354 4916.0 250.122879 63869.0 251.130341 6705.0 251.179016 27609.0 252.138062 89313.0 253.154449 6061.0 254.116928 7440.0 254.153748 19209.0 256.13269 22210.0 261.162964 7732.0 262.122559 19838.0 264.138123 68175.0 266.1521 48734.0 268.132355 24323.0 268.16571 7433.0 269.14212 4014.0 269.190155 15509.0 270.148438 26206.0 271.169708 12780.0 276.139435 25498.0 278.152802 54727.0 279.173309 31315.0 280.136444 7228.0 280.170746 15370.0 281.189697 4996.0 282.149323 25919.0 284.164276 17094.0 289.183929 3814.0 290.153961 18090.0 292.169403 23954.0 294.147919 7111.0 296.164032 17748.0 297.148651 3736.0 297.181793 26369.0 298.509552 3998.0 299.201233 5703.0 304.167816 7061.0 306.185059 3705.0 308.162628 5109.0 310.180969 5481.0 318.183746 4750.0 320.200226 15642.0 325.177734 13994.0 332.199554 28027.0 334.215729 14290.0 336.195129 4509.0 338.215637 11425.0 342.184357 13931.0 344.200378 17128.0 346.216644 8353.0 350.211517 6785.0 352.227509 8319.0 360.194916 30440.0 362.210205 12504.0 364.223267 5692.0 378.205109 86427.0 383.235321 5691.0 384.231201 8249.0 398.247711 106174.0 400.264618 5075.0 401.246857 63679.0 402.2435 14990.0 408.234222 30472.0 416.257965 177769.0 419.25766 20245.0 426.241882 174989.0 434.268677 38479.0 444.252808 678922.0 462.263306 1165507.0 480.274017 2534375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111160 PEPMASS=502.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phomin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 INCHIAUX=GBOGMAARMMDZGR-TYHYBEHESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111160 SCANS=8726 52.197411 2811.0 59.37719 2948.0 64.019562 2966.0 65.33374 2966.0 67.672081 2899.0 104.270393 4556.0 110.477203 2927.0 157.944504 4472.0 197.226242 3065.0 200.068329 6610.0 219.363358 4143.0 240.099792 20119.0 248.104736 20457.0 303.968872 4292.0 310.140656 42490.0 310.176605 5016.0 328.151367 241915.0 375.17923 5264.0 382.202393 4433.0 393.189514 29400.0 396.184326 3694.0 411.200592 13710.0 418.19989 6276.0 469.225037 4953.0 484.244659 94443.0 502.255676 5478830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111161 PEPMASS=478.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phomin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 INCHIAUX=GBOGMAARMMDZGR-TYHYBEHESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111161 SCANS=8727 73.957672 3002.0 79.791222 2309.0 82.401489 3106.0 118.660156 3744.0 123.044006 3533.0 124.991096 2559.0 207.825867 17284.0 217.408829 2434.0 231.288208 2711.0 235.099136 4426.0 248.761017 2645.0 278.139008 5039.0 325.204651 11123.0 369.194031 2567.0 375.207123 2694.0 389.70816 2482.0 438.899353 2312.0 442.237732 3680.0 455.762421 2737.0 460.249176 105488.0 478.181122 5350.0 478.259674 165016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111162 PEPMASS=524.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phomin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 INCHIAUX=GBOGMAARMMDZGR-TYHYBEHESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111162 SCANS=8728 50.469028 2436.0 70.910423 2689.0 82.402023 2486.0 85.704147 2926.0 92.380463 2759.0 104.705658 2866.0 109.414001 2267.0 404.303436 2446.0 478.26123 5306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111163 PEPMASS=442.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(2-hydroxynaphthyl)phenylmethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-22-15-19(16-23(32-2)26(22)33-3)27(30)28-25(18-10-5-4-6-11-18)24-20-12-8-7-9-17(20)13-14-21(24)29/h4-16,25,29H,1-3H3,(H,28,30) INCHIAUX=DQCPQSBZPWAWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111163 SCANS=8729 54.62764 2795.0 56.98629 3762.0 72.249222 2827.0 74.828522 2895.0 78.620522 2879.0 79.995842 3096.0 92.400497 3554.0 101.499619 2862.0 112.040489 17037.0 114.666428 3066.0 142.2034 3024.0 142.603317 3208.0 143.050217 3103283.0 161.02475 5622.0 195.054047 5150.0 197.705215 3172.0 202.519852 3248.0 210.077332 701357.0 221.894897 3040.0 228.518906 3203.0 246.86232 3176.0 261.112915 2922.0 442.165558 855507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111164 PEPMASS=444.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2-hydroxynaphthyl)phenylmethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-22-15-19(16-23(32-2)26(22)33-3)27(30)28-25(18-10-5-4-6-11-18)24-20-12-8-7-9-17(20)13-14-21(24)29/h4-16,25,29H,1-3H3,(H,28,30) INCHIAUX=DQCPQSBZPWAWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111164 SCANS=8730 53.20269 3116.0 58.68087 2893.0 63.781368 2794.0 75.654602 3130.0 104.289818 4981.0 109.044769 13336.0 109.064468 4765.0 120.765099 2800.0 139.075302 14491.0 141.017715 4076.0 152.046646 12301.0 154.062393 6725.0 156.041168 6421.0 169.086273 6363.0 191.0849 6703.0 195.064972 2513497.0 203.084808 14101.0 205.100998 21150.0 208.308426 13902.0 211.082703 4137.0 212.090652 6807.0 215.085297 147655.0 232.086319 4883.0 233.095596 343184.0 241.132858 38089.0 242.13591 32521.0 257.116089 3281.0 300.122406 507371.0 303.214752 5383.0 444.215454 137133.0 444.286163 6427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111165 PEPMASS=466.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2-hydroxynaphthyl)phenylmethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-22-15-19(16-23(32-2)26(22)33-3)27(30)28-25(18-10-5-4-6-11-18)24-20-12-8-7-9-17(20)13-14-21(24)29/h4-16,25,29H,1-3H3,(H,28,30) INCHIAUX=DQCPQSBZPWAWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111165 SCANS=8731 65.304047 3132.0 65.801598 3090.0 104.028519 2846.0 126.4552 2810.0 177.363129 3154.0 195.065018 85129.0 234.073471 102000.0 252.083496 3526.0 255.07753 676692.0 296.102814 4692.0 322.104248 2115089.0 340.114716 57598.0 361.102722 4800.0 363.130676 132668.0 455.484802 3453.0 466.161621 1989867.0 474.174652 3054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111166 PEPMASS=885.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(2-hydroxynaphthyl)phenylmethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-22-15-19(16-23(32-2)26(22)33-3)27(30)28-25(18-10-5-4-6-11-18)24-20-12-8-7-9-17(20)13-14-21(24)29/h4-16,25,29H,1-3H3,(H,28,30) INCHIAUX=DQCPQSBZPWAWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111166 SCANS=8732 91.62661 4489.0 92.394836 5514.0 142.095886 4235.0 143.050217 2860152.0 195.052917 5838.0 209.906387 17356.0 210.077133 594712.0 323.000366 4476.0 442.165924 2632481.0 582.75061 4385.0 808.962402 5297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111167 PEPMASS=352.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl (2S)-3-hydroxy-2-[(phenylmethoxy)carbonylamino]propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C(CO)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22)/t16-/m0/s1 INCHIAUX=MHHDPGHZHFJLBZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111167 SCANS=8733 51.186008 2509.0 74.776962 3024.0 77.824303 2695.0 82.389793 3330.0 84.627274 2807.0 91.054314 34906.0 92.369614 3393.0 96.005257 7307.0 169.113556 3480.0 172.072647 23213.0 187.059921 5505.0 278.115997 4096.0 308.124207 40789.0 334.104706 7294.0 350.415039 9663.0 352.114899 8246274.0 353.822388 13189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111168 PEPMASS=330.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl (2S)-3-hydroxy-2-[(phenylmethoxy)carbonylamino]propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C(CO)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22)/t16-/m0/s1 INCHIAUX=MHHDPGHZHFJLBZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111168 SCANS=8734 60.04483 43100.0 65.038887 37767.0 72.044647 3418.0 88.039436 19273.0 90.055138 3576.0 90.878899 2916.0 91.054367 4052548.0 91.279167 4319.0 104.271942 4304.0 106.049873 58406.0 107.049492 3150.0 118.049797 26993.0 118.633598 3082.0 128.754883 3135.0 132.029129 4292.0 132.08107 4827.0 148.075607 5120.0 150.091217 56356.0 153.070053 4743.0 165.069778 16245.0 166.077637 73497.0 178.086105 32130.0 179.085251 16000.0 181.101044 819534.0 194.081299 77075.0 199.436172 3366.0 215.417618 3248.0 226.266724 3070.0 240.137619 16042.0 248.941391 3119.0 266.032745 3872.0 268.132477 12000.0 273.510864 2661.0 286.143402 733100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111169 PEPMASS=374.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phenylmethyl (2S)-3-hydroxy-2-[(phenylmethoxy)carbonylamino]propanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C(CO)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22)/t16-/m0/s1 INCHIAUX=MHHDPGHZHFJLBZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111169 SCANS=8735 59.338631 2008.0 60.432732 2236.0 72.214592 2320.0 82.40332 2758.0 85.221733 2199.0 85.228157 2995.0 92.38369 2512.0 104.286987 3272.0 113.248672 2228.0 144.5858 2584.0 190.05069 3572.0 204.341614 3284.0 218.592545 2326.0 220.061737 3965.0 232.50473 2699.0 233.185669 2499.0 243.987442 3671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111170 PEPMASS=461.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,17-diacetyloxy-14-ethynyl-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec a-2(7),3,5-trien-14-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(OC(C)=O)CCC2C3CCc4cc(OC(C)=O)ccc4C3C(OC(C)=O)CC21C INCHI=InChI=1S/C26H30O6/c1-6-26(32-17(4)29)12-11-22-21-9-7-18-13-19(30-15(2)27)8-10-20(18)24(21)23(31-16(3)28)14-25(22,26)5/h1,8,10,13,21-24H,7,9,11-12,14H2,2-5H3 INCHIAUX=IRONMSIMOFXUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111170 SCANS=8736 72.075813 3014.0 73.988098 3586.0 81.070137 3719.0 82.436409 2962.0 83.010674 11366.0 88.94545 2673.0 105.070007 52906.0 112.568031 3009.0 114.554604 2867.0 121.065071 13561.0 130.418549 3203.0 131.0858 12690.0 133.064743 15987.0 147.08049 3444.0 154.735764 3001.0 157.06456 4682.0 159.081406 5679.0 170.897308 2833.0 209.093918 4111.0 221.095398 5604.0 223.111526 5629.0 235.111328 7178.0 249.126999 16059.0 277.127075 6021.0 277.158661 109469.0 341.151215 54777.0 401.172028 215375.0 442.197205 15015.0 458.640961 4166.0 461.19339 4323066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111171 PEPMASS=456.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,17-diacetyloxy-14-ethynyl-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec a-2(7),3,5-trien-14-yl acetate CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(OC(C)=O)CCC2C3CCc4cc(OC(C)=O)ccc4C3C(OC(C)=O)CC21C INCHI=InChI=1S/C26H30O6/c1-6-26(32-17(4)29)12-11-22-21-9-7-18-13-19(30-15(2)27)8-10-20(18)24(21)23(31-16(3)28)14-25(22,26)5/h1,8,10,13,21-24H,7,9,11-12,14H2,2-5H3 INCHIAUX=IRONMSIMOFXUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111171 SCANS=8737 51.615391 3089.0 53.63287 2864.0 67.054863 3304.0 79.054398 19737.0 81.070137 52972.0 91.054253 16538.0 93.069962 28812.0 95.049393 4919.0 95.085663 49235.0 97.064827 8606.0 99.08007 3651.0 103.054207 3872.0 105.069969 372599.0 107.048859 20235.0 107.08535 29126.0 109.064468 13494.0 109.101387 11905.0 111.079948 3636.0 117.069809 68046.0 119.049568 3187.0 119.085358 20070.0 121.064812 106308.0 123.080292 78208.0 131.085541 200001.0 133.064743 256570.0 133.101212 58675.0 135.080597 28284.0 143.085617 4989.0 145.064774 26479.0 145.101288 37509.0 147.080322 67129.0 147.116821 3761.0 149.059433 3952.0 149.0961 37432.0 151.111786 4312.0 157.06485 121291.0 157.100845 6533.0 158.109161 3511.0 159.065704 7090.0 159.080444 188796.0 161.09584 5996.0 163.110825 3889.0 165.091232 40063.0 169.101273 32068.0 171.080368 44739.0 173.095963 53814.0 175.075409 24853.0 181.064499 5737.0 183.080414 86572.0 183.118057 24020.0 185.09584 62004.0 193.102036 4056.0 195.080414 33511.0 197.095901 45870.0 199.075058 24684.0 199.110779 5555.0 201.090622 37416.0 207.080566 63304.0 208.088287 5416.0 209.095657 73603.0 211.11171 45835.0 213.091003 15156.0 215.106583 18156.0 220.087814 4590.0 221.096039 94920.0 221.132568 3744.0 222.104355 5129.0 223.111359 59503.0 225.090134 4983.0 225.127197 17064.0 227.107086 20146.0 233.095261 5410.0 234.104202 21381.0 235.111649 149466.0 236.118439 8195.0 237.12735 5521.0 239.106995 7635.0 247.110519 6301.0 248.119507 42058.0 249.127258 242518.0 251.105515 7477.0 251.142319 7125.0 253.121078 5520.0 259.148285 15492.0 262.134796 42936.0 265.122437 4189.0 267.137787 18257.0 267.174164 21017.0 275.139862 3800.0 277.158447 2023956.0 291.137299 74668.0 293.153015 6561.0 295.168793 236250.0 309.148163 5236.0 309.184845 6239.0 319.168945 2058359.0 336.195343 5697.0 337.179413 630851.0 379.190094 1268657.0 396.216644 125018.0 420.19574 3495.0 456.237549 1527036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111172 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=MFSHNFBQNVGXJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111172 SCANS=8738 66.753021 3697.0 73.965813 3893.0 84.960068 3351.0 89.040558 2826.0 92.3909 3110.0 104.302254 4579.0 113.96418 4230.0 116.049522 43881.0 118.064957 5366.0 121.96611 17763.0 128.049271 59691.0 144.044693 6651.0 145.05278 15128.0 146.059738 20314.0 150.01358 4211.0 157.995789 3157.0 162.054703 65903.0 166.943481 12630.0 166.981277 23200.0 172.038895 58542.0 189.372284 14155.0 190.049881 12014013.0 190.730789 13729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111173 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=MFSHNFBQNVGXJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111173 SCANS=8739 64.491722 2328.0 65.658852 2632.0 73.975563 2974.0 86.97805 2390.0 92.404404 2375.0 99.882401 2462.0 99.9254 10135.0 115.920509 5579.0 116.050407 21018.0 116.92881 3234.0 125.872917 2413.0 135.46463 2370.0 141.867981 18038.0 143.884506 2840.0 143.898956 11266.0 144.045517 2511553.0 157.86319 23001.0 159.879288 5101.0 159.89386 13348.0 160.040054 11944.0 188.035416 110288.0 205.861038 9246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111174 PEPMASS=377.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=MFSHNFBQNVGXJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111174 SCANS=8740 71.63002 2246.0 73.799507 2634.0 89.612961 2348.0 89.796967 2059.0 91.294868 2251.0 144.04541 56090.0 159.269638 2296.0 188.035263 41719.0 258.821136 2611.0 289.097321 3241.0 376.970642 4824.0 713.734436 2512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111175 PEPMASS=388.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VEVVAOJVKJKPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111175 SCANS=8741 50.69989 2854.0 56.510151 3253.0 69.033859 170353.0 75.448128 3249.0 82.614227 3458.0 90.757851 3213.0 103.580994 2939.0 110.999603 4809.0 137.003387 3095.0 138.010391 465925.0 138.994537 14901.0 149.530197 3191.0 183.03331 442691.0 206.036514 5297892.0 247.062943 33441.0 266.093414 6731.0 316.67392 3979.0 388.062103 2338075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111176 PEPMASS=410.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VEVVAOJVKJKPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111176 SCANS=8742 51.620461 2336.0 60.541439 2765.0 69.033798 6562.0 82.404961 3473.0 104.291908 3238.0 136.216614 3823.0 138.010468 26217.0 147.2883 3435.0 204.007523 170711.0 204.02948 5680.0 205.015427 288611.0 206.036682 157316.0 242.96611 2953.0 250.085464 3787.0 300.859619 2811.0 387.0383 6050.0 400.891663 2919.0 407.910675 4413.0 410.044525 3522103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111177 PEPMASS=386.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VEVVAOJVKJKPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111177 SCANS=8743 57.97514 4164.0 69.027107 3233.0 82.410599 3244.0 104.299637 4016.0 112.957848 2295.0 112.985046 3201.0 132.739151 2479.0 138.012924 4582.0 145.368881 2619.0 147.030167 3087.0 149.04689 49872.0 179.003174 41980.0 180.011322 1726951.0 181.019089 462186.0 209.195679 10181.0 257.898163 2941.0 316.031433 3854.0 386.048737 373652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111178 PEPMASS=452.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3-nitrophenyl)(phenylsulfonyl)amino]-1-(2-1,2,3,4-tetrahydroisoquinolyl)et han-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H21N3O5S/c27-23(24-14-13-18-7-4-5-8-19(18)16-24)17-25(20-9-6-10-21(15-20)26(28)29)32(30,31)22-11-2-1-3-12-22/h1-12,15H,13-14,16-17H2 INCHIAUX=BNDFIKUKAJYWHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111178 SCANS=8744 51.023499 18465.0 53.03915 152529.0 55.018379 4673.0 58.622421 3413.0 65.988037 3920.0 66.750153 4538.0 75.500549 3690.0 77.038757 12469.0 81.033836 23029.0 91.054466 53708.0 95.049347 85032.0 105.033737 4960.0 105.044693 25860.0 105.069504 4009.0 117.069931 63869.0 130.065277 235351.0 131.073059 738473.0 132.069229 3480.0 132.080856 218075.0 134.096512 351606.0 135.055374 16983.0 137.046677 29229.0 141.000565 511824.0 144.081558 14057.0 145.088745 1914865.0 146.096359 13447.0 151.050278 716658.0 160.075317 27903.0 172.076202 28778.0 173.083633 1763485.0 173.970261 3366.0 174.089554 4072.0 205.072617 29395.0 212.706345 3230.0 274.089539 42914.0 291.043243 366117.0 294.123932 17352.0 302.083862 59273.0 310.117798 54388.0 311.126343 53247.0 452.127411 4975025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111179 PEPMASS=474.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3-nitrophenyl)(phenylsulfonyl)amino]-1-(2-1,2,3,4-tetrahydroisoquinolyl)et han-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H21N3O5S/c27-23(24-14-13-18-7-4-5-8-19(18)16-24)17-25(20-9-6-10-21(15-20)26(28)29)32(30,31)22-11-2-1-3-12-22/h1-12,15H,13-14,16-17H2 INCHIAUX=BNDFIKUKAJYWHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111179 SCANS=8745 55.384838 3303.0 64.016876 3730.0 68.570534 3076.0 69.480263 3530.0 73.96505 4199.0 102.981918 3189.0 110.348061 2947.0 132.080383 12975.0 136.372543 3076.0 153.666504 2984.0 154.062881 78833.0 155.070709 6584.0 173.032211 51060.0 174.039978 15052.0 185.032196 19943.0 248.13797 3985.0 266.005188 3436.0 316.105316 59099.0 332.102783 6714.0 333.107635 129169.0 365.097504 14098.0 369.272888 2826.0 474.109619 6677166.0 492.12262 8054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111180 PEPMASS=486.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3-nitrophenyl)(phenylsulfonyl)amino]-1-(2-1,2,3,4-tetrahydroisoquinolyl)et han-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H21N3O5S/c27-23(24-14-13-18-7-4-5-8-19(18)16-24)17-25(20-9-6-10-21(15-20)26(28)29)32(30,31)22-11-2-1-3-12-22/h1-12,15H,13-14,16-17H2 INCHIAUX=BNDFIKUKAJYWHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111180 SCANS=8746 66.77169 2751.0 81.755447 2199.0 82.431229 2483.0 89.196472 2325.0 93.816597 2312.0 104.328712 3383.0 146.961472 14343.0 148.087799 2776.0 154.907547 2878.0 174.957184 3806.0 195.260422 2317.0 214.949005 3761.0 319.548401 3526.0 348.690948 2655.0 450.112854 9770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111181 PEPMASS=496.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3-nitrophenyl)(phenylsulfonyl)amino]-1-(2-1,2,3,4-tetrahydroisoquinolyl)et han-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H21N3O5S/c27-23(24-14-13-18-7-4-5-8-19(18)16-24)17-25(20-9-6-10-21(15-20)26(28)29)32(30,31)22-11-2-1-3-12-22/h1-12,15H,13-14,16-17H2 INCHIAUX=BNDFIKUKAJYWHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111181 SCANS=8747 52.184029 2480.0 53.632832 2033.0 54.682011 2427.0 67.349411 2503.0 73.112823 2383.0 78.667168 2396.0 78.872864 2545.0 82.429703 2459.0 92.413643 3887.0 141.001755 21553.0 184.817169 2706.0 208.307571 16832.0 291.882172 4681.0 309.830902 2903.0 339.6633 2785.0 359.872711 3897.0 427.856445 10216.0 431.978882 5376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111182 PEPMASS=456.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methoxyphenyl)carbonylamino]phenyl}carbonylamino)propan oic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=LALOFAYUIQWXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111182 SCANS=8748 72.008781 4374.0 74.024384 44119.0 82.41539 3841.0 92.050346 15932.0 92.397911 3907.0 116.050308 92208.0 117.046303 3963.0 130.065872 5080.0 136.039825 30963.0 142.065933 14755.0 145.040802 3448.0 150.05687 3339.0 151.039841 92674.0 159.056839 4373.0 159.092484 61850.0 161.034592 22836.0 175.051163 18605.0 186.056229 5033.0 203.082382 334194.0 209.806259 6785.0 210.056244 32182.0 211.064224 13472.0 224.071564 7300.0 226.086868 45711.0 226.420227 3569.0 233.071243 4834.0 235.088715 3176.0 236.059113 63944.0 237.103043 4303.0 248.059235 22260.0 249.067413 14438.0 250.074738 30705.0 251.082428 512869.0 253.098083 7212.0 254.071594 5942.0 255.077621 3332.0 263.082458 57694.0 265.098297 72196.0 267.077728 6120.0 268.085297 5781.0 269.093018 232530.0 283.108643 102187.0 286.097839 25543.0 293.12912 3253.0 295.107483 20834.0 304.108154 4473.0 309.088989 14092.0 327.098877 69600.0 343.83902 2907.0 394.155762 14285.0 412.102417 7994.0 412.166473 464029.0 456.156616 1805047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111183 PEPMASS=458.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methoxyphenyl)carbonylamino]phenyl}carbonylamino)propan oic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=LALOFAYUIQWXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111183 SCANS=8749 53.039009 4009.0 92.383583 4025.0 104.296227 4891.0 118.661461 4786.0 120.044243 42039.0 126.983757 2895.0 130.065231 21092.0 132.080795 39724.0 135.043991 882421.0 144.080399 21417.0 146.023682 433945.0 146.059937 142691.0 147.05513 147413.0 147.068466 4937.0 159.091537 22473.0 170.059799 4127.0 176.323349 3745.0 188.070465 741818.0 202.945114 3658.0 205.097076 1145667.0 254.080978 3898514.0 261.100769 28557.0 278.128571 29294.0 306.123444 66818.0 362.391571 3541.0 382.753265 4081.0 458.171112 14237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111184 PEPMASS=480.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methoxyphenyl)carbonylamino]phenyl}carbonylamino)propan oic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=LALOFAYUIQWXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111184 SCANS=8750 68.289307 3441.0 79.246857 3790.0 92.956146 3272.0 96.005676 64989.0 104.289673 3890.0 119.446472 3170.0 135.032822 7048.0 135.043915 141467.0 135.055634 5511.0 136.047256 5203.0 146.024033 50614.0 146.059509 17190.0 147.054932 22353.0 159.090836 6683.0 175.036621 31163.0 181.073059 35634.0 182.057648 130792.0 188.070145 19553.0 210.052322 115179.0 227.078812 957718.0 248.069061 5244.0 254.08078 153373.0 260.120361 4932.0 261.101227 5724.0 275.078857 43426.0 276.063477 14885.0 282.09964 7125.0 284.114685 6373.0 293.090698 18902.0 294.073181 506681.0 300.114777 10907.0 328.105225 48737.0 329.604431 4001.0 462.140472 4769.0 480.152618 8499858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111185 PEPMASS=913.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methoxyphenyl)carbonylamino]phenyl}carbonylamino)propan oic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=LALOFAYUIQWXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111185 SCANS=8751 66.758636 4847.0 72.008713 4919.0 73.664467 4618.0 73.970657 3891.0 74.024429 38471.0 92.050331 6127.0 116.050613 63367.0 118.685829 4255.0 122.309998 4557.0 136.040009 31979.0 142.066513 8865.0 151.039978 67867.0 159.092911 77108.0 161.035477 8060.0 175.051071 7554.0 199.191467 5415.0 203.082642 293568.0 210.055878 16835.0 211.536926 6320.0 226.086288 37211.0 233.072311 7912.0 235.087875 9428.0 236.058411 34981.0 237.104202 5910.0 248.059311 8078.0 249.068817 7506.0 250.075058 23911.0 251.082748 491797.0 253.098099 5189.0 263.083435 62598.0 265.097717 74331.0 269.093231 352605.0 283.109009 140060.0 286.098541 38031.0 295.108002 17013.0 304.109039 6266.0 309.085876 5827.0 327.098877 31369.0 394.157135 7147.0 412.166565 289174.0 453.61087 7742.0 456.15683 4380355.0 534.240112 4273.0 609.475952 4570.0 913.320984 26420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111186 PEPMASS=382.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)COc2ccc3c(C)cc(=O)oc3c2)c1 INCHI=InChI=1S/C21H19NO6/c1-3-26-21(25)14-5-4-6-15(10-14)22-19(23)12-27-16-7-8-17-13(2)9-20(24)28-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,22,23) INCHIAUX=GCZITQYGDXOZMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111186 SCANS=8752 66.046593 4891.0 67.017807 5715.0 68.997177 7539.0 80.049332 17976.0 80.415688 3590.0 81.05764 38807.0 83.937592 3306.0 86.760643 2950.0 92.049042 7319.0 92.387604 5825.0 95.03611 16888.0 96.482384 3550.0 103.05365 14510.0 104.049461 59044.0 105.057259 295818.0 106.064919 28972.0 108.044083 6840.0 109.051918 6203.0 110.060043 4183.0 117.05674 23592.0 117.065514 4317.0 120.044296 252379.0 123.058212 3560.0 123.067581 89216.0 131.048965 27631.0 132.044312 274289.0 133.052124 358311.0 134.060577 28696.0 136.051331 6394.0 144.043442 5826.0 146.02359 33805.0 147.043503 6885.0 148.038651 23642.0 148.051453 6853.0 149.046341 3468.0 150.055145 47126.0 159.043869 49588.0 160.039124 226824.0 160.051956 8172.0 161.04686 203200.0 161.059631 29519.0 166.049484 6132.0 176.046371 15176.0 177.054413 180136.0 178.049591 52616.0 178.087402 25283.0 179.057098 8464.0 187.050049 6140.0 189.054337 162319.0 191.071793 4547.0 193.088623 4199.0 195.081589 4114.0 199.804672 4102.0 203.078766 3456.0 206.0802 6217.0 208.110352 4252.0 210.091202 4347.0 212.106567 8412.0 217.049377 6859.0 219.078079 3599.0 220.076202 6213.0 221.082367 6433.0 222.090958 5677.0 224.106277 14694.0 234.090225 18146.0 236.106476 20174.0 238.084854 16337.0 252.09993 13596.0 262.08548 16909.0 265.073181 5601.0 266.080963 8092.0 280.096252 129284.0 286.419373 3839.0 290.078369 6890.0 306.077057 4414.0 308.090973 278973.0 336.084839 134653.0 354.096558 9166638.0 355.100098 7662.0 355.84375 4109.0 356.100494 15900.0 382.127808 2819117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111187 PEPMASS=380.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]benzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)COc2ccc3c(C)cc(=O)oc3c2)c1 INCHI=InChI=1S/C21H19NO6/c1-3-26-21(25)14-5-4-6-15(10-14)22-19(23)12-27-16-7-8-17-13(2)9-20(24)28-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,22,23) INCHIAUX=GCZITQYGDXOZMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111187 SCANS=8753 59.686649 2691.0 74.731537 3143.0 80.473747 3193.0 104.306427 4612.0 118.682198 4017.0 128.6008 3420.0 131.049728 5765.0 137.02449 4060.0 159.045517 6277.0 164.072021 19961.0 165.055847 198931.0 174.056564 16051.0 174.436554 5111.0 175.040207 6228973.0 175.647659 5873.0 175.959229 5891.0 187.039948 13527.0 189.055481 14346.0 215.03566 61114.0 294.078156 45079.0 322.016815 4148.0 322.063568 8599.0 322.10849 852314.0 380.114197 2849409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111188 PEPMASS=404.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)COc2ccc3c(C)cc(=O)oc3c2)c1 INCHI=InChI=1S/C21H19NO6/c1-3-26-21(25)14-5-4-6-15(10-14)22-19(23)12-27-16-7-8-17-13(2)9-20(24)28-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,22,23) INCHIAUX=GCZITQYGDXOZMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111188 SCANS=8754 51.87838 4276.0 62.888611 4379.0 66.744339 4770.0 77.258377 3970.0 92.3815 5168.0 104.288696 6638.0 127.013351 4516.0 228.059341 4475.0 233.080338 118443.0 261.075623 106314.0 262.082367 5521.0 263.081482 7121.0 404.110016 19613928.0 422.120422 113283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111189 PEPMASS=426.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]benzoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)COc2ccc3c(C)cc(=O)oc3c2)c1 INCHI=InChI=1S/C21H19NO6/c1-3-26-21(25)14-5-4-6-15(10-14)22-19(23)12-27-16-7-8-17-13(2)9-20(24)28-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,22,23) INCHIAUX=GCZITQYGDXOZMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111189 SCANS=8755 66.756989 2590.0 92.397041 4461.0 104.308006 3905.0 131.553558 2312.0 136.238037 2801.0 165.055328 2541.0 175.039825 134379.0 209.638641 5169.0 233.322876 2274.0 241.80574 2760.0 259.073761 2561.0 303.246185 2933.0 310.035156 2945.0 322.10788 13551.0 323.01181 2657.0 380.114044 133878.0 426.192505 51672.0 432.505981 2411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111190 PEPMASS=282.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111190 SCANS=8756 55.054871 6746.0 60.04509 16755.0 67.054893 18182.0 69.033913 9025.0 69.07029 31240.0 71.049667 4775.0 73.941727 3592.0 79.054237 28409.0 81.033974 6236.0 81.07016 59702.0 83.049438 29227.0 83.086021 23659.0 84.960052 20807.0 91.054222 26391.0 93.033974 4162.0 93.069992 40655.0 95.049278 33952.0 95.085609 164979.0 96.044647 16879.0 97.028801 4563.0 97.065109 14642.0 97.101242 100851.0 105.069893 72096.0 107.049179 43308.0 107.085442 270177.0 109.064934 5046.0 109.101021 58613.0 110.059937 16023.0 111.079849 4272.0 112.039078 41871.0 117.069733 32973.0 119.08548 103418.0 121.028412 128439.0 121.037582 7124.0 121.064903 56838.0 121.101143 173848.0 122.060318 14675.0 123.044067 55491.0 123.080276 125265.0 123.090591 3748.0 123.117104 19035.0 124.075447 12234.0 125.059921 30660.0 125.096039 241153.0 126.055168 35120.0 129.070129 22116.0 131.0495 8239.0 131.085281 40120.0 133.064865 7647.0 133.101151 31571.0 135.044357 4516.0 135.080566 36955.0 135.11731 22139.0 136.076035 5966.0 137.059662 7512.0 137.096771 4649.0 138.054962 130204.0 138.091446 6242.0 139.038666 4323.0 139.076187 5524.0 139.112183 20951.0 140.070465 87620.0 141.054779 50851.0 142.049881 19343.0 142.086426 19425.0 143.071625 12282.0 143.085419 158534.0 145.065186 24496.0 145.101318 51724.0 147.080627 34971.0 147.116669 6828.0 148.075882 7017.0 149.059906 38150.0 149.096344 21027.0 149.132736 7461.0 150.055618 26847.0 151.07576 5534.0 152.070496 21909.0 153.05481 28875.0 156.064713 12745.0 157.101089 219642.0 159.080902 29476.0 159.116776 410813.0 161.096191 61165.0 161.132782 34776.0 162.974045 26727.0 163.075729 26764.0 163.111542 55955.0 164.07132 21049.0 165.054474 6718.0 165.091095 46466.0 166.086685 27039.0 168.065399 58087.0 169.101227 109895.0 170.09639 53510.0 171.080475 23863.0 173.096832 14899.0 173.132507 268680.0 175.111557 32092.0 175.148422 28546.0 176.070724 4076.0 177.090683 18573.0 177.12738 189670.0 178.122528 5894.0 179.107208 3701.0 180.10202 22580.0 180.984055 44000.0 183.116928 192981.0 184.112228 4983.0 185.095947 158635.0 185.132553 16256.0 186.127518 19249.0 187.111633 367772.0 188.106369 26135.0 189.090881 178681.0 189.110123 6285.0 189.805374 3749.0 190.086014 31063.0 191.070496 4785.0 191.143021 40526.0 192.101913 8011.0 194.117645 28034.0 199.110977 3843.0 200.143631 37971.0 201.127304 479317.0 202.122391 5753.0 203.106613 21568.0 203.142883 60086.0 204.138046 50807.0 205.088013 10414.0 205.122192 346495.0 210.127853 6793.0 211.111694 74764.0 217.121994 8390.0 218.153824 192333.0 219.137863 786023.0 220.132629 69199.0 221.117249 39835.0 221.15419 13576.0 222.149078 15972.0 223.131546 6892.0 228.138138 136668.0 229.122192 740915.0 236.164093 106059.0 237.148468 105862.0 240.986313 6395.0 241.54361 4547.0 245.151367 4445.0 246.148712 2900100.0 247.132629 1925013.0 250.550461 7156.0 258.966248 6013.0 259.557007 5506.0 264.15918 4350922.0 265.143097 1569596.0 282.169647 2548969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111191 PEPMASS=282.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111191 SCANS=8757 61.557251 2607.0 63.688431 3221.0 67.212799 2305.0 69.070641 3943.0 71.117661 2689.0 79.054871 3215.0 81.07061 10155.0 82.936607 2703.0 86.545723 2749.0 89.298317 2743.0 92.366562 3229.0 95.049667 5362.0 95.085648 25179.0 96.04512 2425.0 97.10144 14208.0 102.238083 2721.0 105.070282 5035.0 107.049988 5717.0 107.085609 47594.0 107.09272 2991.0 109.10202 9801.0 112.039398 4448.0 117.070427 5060.0 119.086166 13341.0 121.028503 18716.0 121.065491 6090.0 121.101631 23235.0 123.044594 13777.0 123.080429 23568.0 125.059998 3798.0 125.096199 37768.0 126.055367 3652.0 131.08638 5972.0 133.101532 5561.0 135.081009 4383.0 138.055634 15102.0 139.112061 2972.0 140.071457 14666.0 141.055038 4386.0 143.073944 3716.0 143.085632 29810.0 145.101593 10661.0 147.08046 4430.0 150.055771 4332.0 152.071381 3071.0 153.055206 3347.0 157.101364 36613.0 157.956909 2959.0 159.116821 68303.0 161.09639 9960.0 163.07576 3579.0 163.112244 11363.0 165.091385 13435.0 166.087311 2878.0 168.065643 9843.0 169.101273 24819.0 170.097275 6201.0 171.080811 3246.0 173.132553 45860.0 175.11174 3125.0 175.148788 3348.0 177.127502 34950.0 180.103439 3247.0 183.117126 35213.0 185.095779 24932.0 187.111435 61164.0 187.128296 2915.0 189.09053 30919.0 194.117371 3175.0 200.145264 2852.0 201.127289 78755.0 203.143692 15540.0 204.137146 4446.0 205.122543 56436.0 211.11203 6227.0 218.153946 33571.0 219.137863 125570.0 220.133789 13487.0 221.11792 2823.0 228.137344 20387.0 229.12236 123337.0 236.165131 16189.0 237.148422 15724.0 246.148834 485538.0 246.546921 3203.0 247.132721 329447.0 258.969391 4790.0 264.159363 744992.0 265.143341 268137.0 282.169769 429650.0 282.22464 13314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111192 PEPMASS=304.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111192 SCANS=8758 55.654018 2848.0 77.125229 3603.0 79.986214 2802.0 82.386391 3226.0 86.122276 3436.0 92.362282 4198.0 104.265297 3318.0 114.576942 3329.0 118.639488 3103.0 178.047318 423581.0 178.946289 12776.0 196.955811 13366.0 240.088181 6438.0 240.588913 15508.0 249.59491 4002.0 280.869873 5592.0 280.914612 3540.0 281.059265 5214.0 287.12439 18997.0 303.64209 6963.0 304.151459 11348196.0 322.052704 6315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111193 PEPMASS=304.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111193 SCANS=8759 51.00108 2501.0 58.129292 2675.0 62.949829 2483.0 68.675308 2244.0 73.952423 3227.0 92.374641 2824.0 135.555939 2416.0 178.047455 193905.0 208.882782 10942.0 214.893585 2557.0 226.893051 17622.0 280.868225 29284.0 287.124939 4380.0 302.77948 3357.0 304.151672 3802839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111194 PEPMASS=326.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111194 SCANS=8760 66.741386 2320.0 68.025139 2214.0 98.058327 2331.0 101.337227 2005.0 107.570137 2179.0 110.024651 3051.0 125.935112 2165.0 145.941986 4130.0 154.05101 33768.0 189.93187 4432.0 257.912109 5298.0 279.855591 4685.0 280.154755 3707.0 384.825562 2285.0 404.30603 2101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111195 PEPMASS=326.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111195 SCANS=8761 64.286659 2030.0 66.749748 2714.0 73.643303 1955.0 86.287498 2181.0 103.023048 2519.0 114.986794 2055.0 128.85817 2553.0 136.221451 3036.0 150.318085 2334.0 152.901398 2335.0 154.051086 14376.0 161.558746 2078.0 249.109055 2513.0 279.856995 4616.0 339.000519 2350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111196 PEPMASS=280.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111196 SCANS=8762 69.034157 13231.0 80.767372 1914.0 104.282806 2055.0 110.02475 54298.0 112.040009 2169.0 114.66864 2114.0 119.98114 2396.0 125.097313 4498.0 154.05101 95573.0 169.123474 74932.0 177.128571 2882.0 185.390533 2401.0 279.856812 10949.0 280.122681 3044.0 280.155579 46467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111197 PEPMASS=280.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111197 SCANS=8763 52.811588 1952.0 53.671261 2295.0 69.034279 9460.0 110.02459 45742.0 125.097054 4114.0 154.050873 76450.0 169.123077 51265.0 180.616928 2221.0 279.856445 14634.0 280.154999 24852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111198 PEPMASS=376.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1Cl INCHI=InChI=1S/C17H14ClN3O3S/c1-24-14-7-6-10(8-12(14)18)19-15(22)9-25-17-20-13-5-3-2-4-11(13)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=KXYAWHKWPAZKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111198 SCANS=8764 53.945911 2713.0 54.916889 2821.0 82.387978 3610.0 103.287827 3090.0 118.71711 3042.0 132.044449 786468.0 133.802979 3125.0 145.039597 3904.0 148.039047 12701.0 150.055008 136549.0 151.474167 3413.0 158.036667 35961.0 163.062866 85677.0 175.324692 3720.0 191.027328 594061.0 193.041794 3644.0 198.695679 3209.0 209.721222 6702.0 219.022247 4878843.0 358.040375 3691.0 376.051331 621649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111199 PEPMASS=374.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1Cl INCHI=InChI=1S/C17H14ClN3O3S/c1-24-14-7-6-10(8-12(14)18)19-15(22)9-25-17-20-13-5-3-2-4-11(13)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=KXYAWHKWPAZKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111199 SCANS=8765 53.15472 2860.0 55.487339 2798.0 57.97514 12256.0 58.289349 2796.0 63.628819 3976.0 63.875389 3003.0 66.744698 2893.0 67.498543 2381.0 67.578323 2692.0 82.627937 3279.0 96.260742 3126.0 101.840134 2545.0 140.998276 16063.0 145.040649 26579.0 161.035477 22427.0 177.012802 217945.0 178.661453 2679.0 189.013138 33850.0 191.028534 148557.0 217.007782 147962.0 244.635941 2771.0 285.031006 936812.0 300.054504 2360214.0 374.037079 848307.0 390.717072 3254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111200 PEPMASS=398.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1Cl INCHI=InChI=1S/C17H14ClN3O3S/c1-24-14-7-6-10(8-12(14)18)19-15(22)9-25-17-20-13-5-3-2-4-11(13)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=KXYAWHKWPAZKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111200 SCANS=8766 51.975189 2352.0 59.822029 3105.0 80.975647 2718.0 92.35601 2658.0 102.264221 2984.0 111.344063 2561.0 118.628288 3583.0 147.921463 2665.0 157.940155 3228.0 201.102692 2807.0 215.024261 5603.0 229.096802 6723.0 241.004318 61256.0 257.091125 22481.0 281.825836 2592.0 322.987854 3224.0 340.109894 3752.0 362.091736 5406.0 397.525543 19265.0 398.033417 3036525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111201 PEPMASS=189.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc2ccccc2[nH]c1=O INCHI=InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14) INCHIAUX=NMOWGWOAPRKWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111201 SCANS=8767 53.573429 2359.0 66.709488 2151.0 73.954964 3284.0 85.806824 2730.0 97.367996 2255.0 100.953697 2544.0 102.395027 2287.0 110.323471 2323.0 117.045929 37137.0 131.226913 2794.0 136.216644 2813.0 136.503052 2452.0 144.898239 5716.0 144.916611 2453.0 145.040756 2041203.0 160.892838 20888.0 189.030624 732237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111202 PEPMASS=191.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc2ccccc2[nH]c1=O INCHI=InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14) INCHIAUX=NMOWGWOAPRKWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111202 SCANS=8768 64.053497 2699.0 71.340584 2637.0 75.99437 2835.0 82.390244 3085.0 90.033653 29863.0 92.371391 3072.0 104.276016 3900.0 105.963058 3511.0 113.963539 15862.0 117.044518 42300.0 119.060387 70451.0 131.929825 3153.0 131.974258 5075.0 135.055054 9911.0 136.199493 2690.0 145.039597 1998761.0 145.467712 5200.0 147.055145 1251155.0 149.940598 9475.0 149.955444 5722.0 157.953232 2935.0 158.961197 6434.0 159.968155 3573.0 163.049866 14441.0 173.034637 3169.0 186.237793 2759.0 191.044937 2204898.0 193.049057 4241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111203 PEPMASS=213.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc2ccccc2[nH]c1=O INCHI=InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14) INCHIAUX=NMOWGWOAPRKWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111203 SCANS=8769 51.82666 2037.0 71.883209 2526.0 88.075882 27307.0 94.313118 2657.0 169.03714 2145604.0 187.048157 12673.0 193.315536 2154.0 213.027023 4417.0 213.159744 20894.0 230.883621 2961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111204 PEPMASS=279.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[2-(4-methoxyphenyl)acetylamino]carbamoyl}propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NN=C(O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5/c1-20-10-4-2-9(3-5-10)8-12(17)15-14-11(16)6-7-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=MOYSLMHYAMLTOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111204 SCANS=8770 53.16795 2414.0 53.57534 2270.0 55.01852 2691.0 57.008942 13017.0 71.013359 4308.0 77.693092 2390.0 79.821037 2115.0 80.675362 2445.0 87.056107 24128.0 98.024513 39589.0 99.008522 655960.0 103.919891 11583.0 106.041931 2403.0 113.035309 110628.0 120.118607 2713.0 131.045761 204864.0 136.256027 3270.0 147.044586 5773.0 148.040131 3081.0 154.710999 2603.0 164.012848 2534.0 164.059479 4472.0 179.082108 811801.0 193.860352 4818.0 212.878143 10422.0 241.385818 2425.0 261.087433 78759.0 278.470642 2579.0 279.098083 449688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111205 PEPMASS=281.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[2-(4-methoxyphenyl)acetylamino]carbamoyl}propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NN=C(O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5/c1-20-10-4-2-9(3-5-10)8-12(17)15-14-11(16)6-7-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=MOYSLMHYAMLTOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111205 SCANS=8771 55.02961 2818.0 73.028893 2998.0 73.039993 67047.0 82.401497 3354.0 87.05526 11172.0 97.920967 2622.0 101.023331 39103.0 104.291328 2700.0 115.050179 450723.0 118.657562 4432.0 121.064743 1036549.0 133.060684 235499.0 163.086685 15780.0 164.070908 11941.0 177.609543 2821.0 181.096985 1527562.0 214.598709 2839.0 263.1026 64547.0 266.989624 2895.0 273.597839 2827.0 290.80777 2594.0 299.061676 5274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111206 PEPMASS=303.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[2-(4-methoxyphenyl)acetylamino]carbamoyl}propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NN=C(O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5/c1-20-10-4-2-9(3-5-10)8-12(17)15-14-11(16)6-7-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=MOYSLMHYAMLTOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111206 SCANS=8772 59.386311 2559.0 61.045849 2701.0 66.74736 3307.0 80.469276 2663.0 104.28994 4000.0 108.942398 2932.0 118.660873 3246.0 121.064941 3814.0 123.005119 14716.0 136.219849 3004.0 137.03183 5873.0 140.628448 2988.0 141.015564 39747.0 150.24086 3727.0 155.042099 9812.0 159.065201 6534.0 185.068207 24670.0 189.05188 55157.0 203.078979 597013.0 204.431534 2881.0 256.884644 3720.0 285.08313 37008.0 301.73465 4534.0 303.094727 6534325.0 304.464386 5335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111207 PEPMASS=559.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[2-(4-methoxyphenyl)acetylamino]carbamoyl}propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NN=C(O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5/c1-20-10-4-2-9(3-5-10)8-12(17)15-14-11(16)6-7-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=MOYSLMHYAMLTOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111207 SCANS=8773 62.427502 2573.0 66.770882 2603.0 72.364777 2218.0 73.98661 2613.0 82.432999 3402.0 92.419037 3818.0 99.008331 15364.0 118.706108 3524.0 131.046066 4247.0 155.807678 2563.0 179.08255 28454.0 187.023056 2461.0 232.412933 2813.0 279.098389 96419.0 290.400146 2617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111208 PEPMASS=553.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)(2-pyridylthio)]-N-(4-sulfamo ylphenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2c(C#N)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=N)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C24H22N6O6S2/c1-34-18-8-13(9-19(35-2)22(18)36-3)21-16(10-25)23(27)30-24(17(21)11-26)37-12-20(31)29-14-4-6-15(7-5-14)38(28,32)33/h4-9H,12H2,1-3H3,(H2,27,30)(H,29,31)(H2,28,32,33) INCHIAUX=OLBVCMYKIIQLQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111208 SCANS=8774 51.300201 8742.0 57.975361 12344.0 60.542389 8720.0 73.918793 9493.0 73.961456 9507.0 77.965118 43664.0 92.3853 9471.0 93.959923 13693.0 101.657089 9546.0 104.295631 13750.0 126.548233 10172.0 133.040436 76593.0 136.022461 21601.0 145.040359 22756.0 171.023056 55250.0 187.983673 40107.0 197.002258 686400.0 199.984589 45296.0 210.390366 10919.0 227.97905 538690.0 242.990158 39034.0 263.082764 14252.0 266.067841 11920.0 267.045502 15427.0 267.978363 9269.0 277.03653 18806.0 278.069672 21873.0 279.032623 42120.0 279.055878 10863.0 280.042542 59515.0 280.083588 45974.0 282.088043 20166.0 283.028198 20751.0 284.050476 42492.0 291.052032 17502.0 292.060303 75713.0 293.068573 457224.0 294.062927 338151.0 295.030548 130437.0 297.04483 270866.0 298.028564 330714.0 307.031067 37498.0 307.083282 708897.0 307.123596 22504.0 308.079529 141523.0 309.048065 52944.0 309.089386 260210.0 310.070892 123394.0 311.024475 881899.0 311.06134 88431.0 312.045776 93406.0 313.052429 531558.0 321.045441 13159.0 322.052429 12542.0 323.024139 11680.0 324.110046 3925550.0 325.040009 1098553.0 325.093597 490324.0 326.047699 911352.0 326.09317 13549.0 328.075867 1573560.0 333.062225 20662.0 334.056122 72876.0 337.040527 13696.0 339.055573 287191.0 340.063141 264908.0 341.071106 3003194.0 348.080811 55488.0 351.019531 47963.0 353.071564 40295.0 354.123108 58575.0 355.086823 5570516.0 364.105499 85624.0 366.04422 18877.0 381.06601 2503442.0 400.136932 21070.0 417.076569 129207.0 418.084869 209973.0 421.072388 321768.0 433.071808 181823.0 435.087799 337136.0 445.071625 93798.0 446.079285 44408.0 448.069489 10930.0 449.067139 2105974.0 463.082581 867073.0 464.090118 399301.0 479.114044 9340137.0 538.072327 39732.0 553.097229 18345670.0 554.044312 17592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111209 PEPMASS=555.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)(2-pyridylthio)]-N-(4-sulfamo ylphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2c(C#N)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=N)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C24H22N6O6S2/c1-34-18-8-13(9-19(35-2)22(18)36-3)21-16(10-25)23(27)30-24(17(21)11-26)37-12-20(31)29-14-4-6-15(7-5-14)38(28,32)33/h4-9H,12H2,1-3H3,(H2,27,30)(H,29,31)(H2,28,32,33) INCHIAUX=OLBVCMYKIIQLQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111209 SCANS=8775 55.1516 3378.0 55.57531 3070.0 63.232578 3567.0 66.735939 3346.0 68.049683 5590.0 92.049339 4328.0 92.36834 4456.0 108.044441 36378.0 115.364502 3217.0 125.113853 4232.0 136.199402 3500.0 140.016434 13610.0 156.011322 137998.0 223.183868 3313.0 267.070374 4536.0 279.037628 3927.0 279.087555 4400.0 280.040161 14656.0 281.049774 21046.0 282.078857 4842.0 283.064758 7538.0 291.087738 6209.0 292.040161 6294.0 293.048828 36624.0 294.056763 48605.0 295.065063 47458.0 296.072937 5776.0 297.043976 38125.0 298.063995 5154.0 307.03891 6983.0 307.081207 7191.0 308.03653 21673.0 309.044006 136556.0 309.090088 10376.0 310.050873 26388.0 311.020416 3758.0 311.059937 85600.0 312.066528 20695.0 313.036896 5784.0 313.075806 3952.0 321.042938 13568.0 322.051392 49713.0 323.059509 300443.0 324.06723 688099.0 325.038391 133508.0 325.076294 58794.0 326.058441 87733.0 327.054657 33859.0 328.064301 22501.0 337.037292 6022.0 339.05426 100315.0 340.061798 126346.0 341.070038 114945.0 343.086334 8002.0 350.101532 4459.0 353.030975 7180.0 353.07428 8275.0 355.08551 418666.0 356.093811 4878.0 357.100647 20953.0 368.059448 16278.0 369.066101 14436.0 381.067017 22633.0 382.074585 6367.0 383.080475 3066005.0 384.087341 25168.0 388.086212 4302.0 398.071259 3803.0 399.077454 47613.0 400.0867 5572.0 414.099304 4657.0 416.08371 13090.0 430.094452 4762.0 444.083282 4809.0 446.127319 17947.0 457.007172 4082.0 474.123474 93708.0 488.043213 4327.0 490.120911 26090.0 538.084595 110229.0 555.111389 2290670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111210 PEPMASS=577.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)(2-pyridylthio)]-N-(4-sulfamo ylphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2c(C#N)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=N)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C24H22N6O6S2/c1-34-18-8-13(9-19(35-2)22(18)36-3)21-16(10-25)23(27)30-24(17(21)11-26)37-12-20(31)29-14-4-6-15(7-5-14)38(28,32)33/h4-9H,12H2,1-3H3,(H2,27,30)(H,29,31)(H2,28,32,33) INCHIAUX=OLBVCMYKIIQLQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111210 SCANS=8776 52.534981 2681.0 54.2369 3238.0 58.31863 2813.0 60.757671 3303.0 66.737053 3644.0 73.945282 3479.0 85.932968 2915.0 86.727753 3495.0 92.368881 4065.0 106.620293 2959.0 107.241173 3221.0 118.6446 3649.0 252.78511 3065.0 296.020905 3744.0 296.174744 2940.0 472.857178 3110.0 484.166107 3306.0 577.092834 2856326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111211 PEPMASS=1107.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)(2-pyridylthio)]-N-(4-sulfamo ylphenyl)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2c(C#N)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=N)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C24H22N6O6S2/c1-34-18-8-13(9-19(35-2)22(18)36-3)21-16(10-25)23(27)30-24(17(21)11-26)37-12-20(31)29-14-4-6-15(7-5-14)38(28,32)33/h4-9H,12H2,1-3H3,(H2,27,30)(H,29,31)(H2,28,32,33) INCHIAUX=OLBVCMYKIIQLQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111211 SCANS=8777 78.868958 5155.0 81.733269 6010.0 100.779892 6124.0 116.967194 6217.0 132.762772 8198.0 187.984222 8167.0 194.180405 7278.0 197.002792 115510.0 197.72905 6202.0 205.182098 5299.0 227.979523 59053.0 231.620316 7466.0 280.044098 7740.0 293.067871 71177.0 294.06311 34027.0 295.028076 8498.0 297.043701 26575.0 298.0289 30209.0 307.082886 105393.0 308.077942 12802.0 309.087891 51806.0 310.069519 26849.0 311.02359 85332.0 311.059357 9510.0 312.041931 6466.0 313.052277 83863.0 324.110077 478983.0 325.040009 141433.0 325.093201 76084.0 326.048462 121330.0 328.075958 373457.0 339.056152 49000.0 340.064453 68771.0 341.071381 512263.0 348.084015 8580.0 355.087036 648962.0 381.066284 353532.0 417.074646 11406.0 418.084198 34901.0 421.07309 26430.0 433.071167 37981.0 435.086975 58822.0 449.067108 360668.0 463.083008 194344.0 464.090759 144789.0 479.114075 1634348.0 553.09729 6791150.0 579.158813 7371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111212 PEPMASS=400.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(2-methylphenyl)butane-1,4-d iamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(O)=Nc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C21H25N3O5/c1-14-7-5-6-8-16(14)23-19(25)9-10-20(26)24-22-13-15-11-17(27-2)21(29-4)18(12-15)28-3/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)/b22-13+ INCHIAUX=KLNBUJAOWZOWBL-LPYMAVHISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111212 SCANS=8778 53.03891 4132.0 55.018318 7804.0 65.039009 4182.0 67.018303 3970.0 69.033684 5092.0 72.04467 19646.0 75.044243 15070.0 79.054497 52866.0 81.033768 13428.0 81.070084 36760.0 82.029091 3472.0 83.049538 12086.0 85.028343 5669.0 91.054413 7551.0 92.387917 5033.0 96.056976 14513.0 97.028458 6278.0 97.038818 3864.0 98.035637 4130.0 100.039261 191798.0 104.299606 5127.0 106.065422 5576.0 107.048973 6349.0 108.05687 5713.0 108.08091 49937.0 109.064728 55451.0 111.043877 6313.0 111.08033 18569.0 113.023247 45656.0 113.059471 13314.0 122.036163 29821.0 124.051888 47203.0 125.024246 5190.0 125.034279 39843.0 125.46962 3311.0 126.030907 4726.0 127.039383 5313.0 128.036621 5357.0 128.046616 95512.0 132.351898 3582.0 134.059814 33146.0 139.038971 5157.0 139.075333 170666.0 140.046646 3791.0 141.018188 97126.0 141.054398 5888.0 143.070541 25309.0 148.038986 4522.0 151.038635 3557.0 152.032944 6607.0 152.046753 175035.0 154.062363 26332.0 155.033524 7293.0 156.041595 164658.0 161.046829 7248.0 162.055893 5055.0 162.091232 89343.0 163.0634 4244.0 164.034256 4294.0 165.054321 4200.0 165.180939 3345.0 167.06987 51743.0 169.085953 38071.0 170.057449 5089.0 171.065079 13031.0 179.057663 58029.0 180.065567 7695.0 181.085373 12345.0 185.080399 72093.0 189.101944 13502.0 190.086075 1245857.0 194.081039 604987.0 195.089005 5576.0 196.084076 17043.0 211.107529 1215100.0 233.080872 23677.0 261.077484 6292.0 265.118225 7620.0 278.088898 3686.0 293.112793 4331323.0 296.733887 2951.0 311.659332 3160.0 329.210052 4300.0 348.071869 3221.0 382.173981 6502.0 400.186035 449798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111213 PEPMASS=398.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(2-methylphenyl)butane-1,4-d iamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(O)=Nc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C21H25N3O5/c1-14-7-5-6-8-16(14)23-19(25)9-10-20(26)24-22-13-15-11-17(27-2)21(29-4)18(12-15)28-3/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)/b22-13+ INCHIAUX=KLNBUJAOWZOWBL-LPYMAVHISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111213 SCANS=8779 64.174423 2642.0 73.967262 2748.0 98.024933 21006.0 106.066101 36229.0 129.006821 3014.0 136.232346 3227.0 142.065781 4119.0 147.020035 16578.0 149.035522 10046.0 160.076752 109455.0 164.023331 10466.0 172.463364 2738.0 178.037811 4499.0 179.046082 162360.0 188.071655 946144.0 193.061768 87753.0 194.06958 774213.0 209.093109 723762.0 253.08345 10746.0 276.408295 2812.0 278.572357 2780.0 291.098389 93879.0 398.17157 50892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111214 PEPMASS=422.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(2-methylphenyl)butane-1,4-d iamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(O)=Nc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C21H25N3O5/c1-14-7-5-6-8-16(14)23-19(25)9-10-20(26)24-22-13-15-11-17(27-2)21(29-4)18(12-15)28-3/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)/b22-13+ INCHIAUX=KLNBUJAOWZOWBL-LPYMAVHISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111214 SCANS=8780 54.214458 2825.0 93.624969 2841.0 99.120369 4427.0 105.58268 3431.0 118.729782 3302.0 142.633591 3548.0 143.664627 3415.0 149.735474 3094.0 210.075607 3429.0 211.083557 13615.0 212.069107 12747.0 223.885117 3582.0 233.089508 20973.0 315.094208 23402.0 361.138367 3793.0 392.120056 5287.0 404.158447 22032.0 406.137726 5718.0 407.145966 17765.0 422.168152 6717300.0 440.175568 5434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111215 PEPMASS=444.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(2-methylphenyl)butane-1,4-d iamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(O)=Nc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C21H25N3O5/c1-14-7-5-6-8-16(14)23-19(25)9-10-20(26)24-22-13-15-11-17(27-2)21(29-4)18(12-15)28-3/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)/b22-13+ INCHIAUX=KLNBUJAOWZOWBL-LPYMAVHISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111215 SCANS=8781 64.257156 2430.0 73.967346 2351.0 88.772217 2495.0 101.191139 2567.0 123.873039 2556.0 136.235992 2771.0 136.316666 2725.0 139.067642 2459.0 160.076904 5998.0 179.046448 4273.0 188.071548 90441.0 193.060791 2863.0 194.069305 54726.0 209.093079 54889.0 291.098267 5063.0 398.173126 29533.0 421.702698 2651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111216 PEPMASS=274.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dioxo(1,3-dihydropyrimidin-5-yl))-2-phenoxypropanamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Oc1ccccc1)C(O)=Nc1cnc(O)nc1O INCHI=InChI=1S/C13H13N3O4/c1-8(20-9-5-3-2-4-6-9)11(17)15-10-7-14-13(19)16-12(10)18/h2-8H,1H3,(H,15,17)(H2,14,16,18,19) INCHIAUX=AFEAPUSOAJZVMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111216 SCANS=8782 51.817001 2199.0 60.554379 2112.0 63.7747 2478.0 73.974564 2528.0 79.588493 2847.0 82.422783 3617.0 84.958961 2472.0 92.405388 2771.0 93.03463 186242.0 93.04554 11955.0 109.040947 5152.0 110.024979 5622.0 125.023193 66849.0 126.030792 13687.0 136.015076 5970.0 137.035706 524095.0 137.590012 2457.0 149.836487 3129.0 152.045807 4834.0 159.0569 4380.0 180.041565 125420.0 231.076172 20583.0 243.278107 2931.0 245.417191 2510.0 274.083557 1359547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111217 PEPMASS=276.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dioxo(1,3-dihydropyrimidin-5-yl))-2-phenoxypropanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Oc1ccccc1)C(O)=Nc1cnc(O)nc1O INCHI=InChI=1S/C13H13N3O4/c1-8(20-9-5-3-2-4-6-9)11(17)15-10-7-14-13(19)16-12(10)18/h2-8H,1H3,(H,15,17)(H2,14,16,18,19) INCHIAUX=AFEAPUSOAJZVMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111217 SCANS=8783 51.023521 3325.0 53.039169 14430.0 55.018398 16311.0 55.029709 6341.0 61.253681 2502.0 71.18409 2687.0 73.039864 5582.0 77.038643 25739.0 79.054047 2979.0 81.034042 3007.0 83.024109 40840.0 83.060547 64391.0 91.054359 43624.0 92.395897 2872.0 92.402908 3283.0 93.070023 295275.0 95.048973 21332.0 95.324593 2966.0 99.054451 2956.0 99.986763 5288.0 103.054367 27319.0 111.018883 3313.0 111.055351 69430.0 121.064789 3636405.0 126.029869 28761.0 127.038139 5070.0 127.6717 3329.0 128.04541 3196424.0 131.049103 168227.0 133.064774 16798.0 138.029907 18889.0 139.050034 31065.0 140.045624 3937.0 149.059647 17535.0 154.061035 2128706.0 164.04541 58640.0 165.053772 4854.0 165.105453 3527.0 182.056015 171165.0 208.882629 30581.0 211.982941 6936.0 216.065826 12300.0 226.893158 33309.0 241.060059 5063.0 252.872437 70748.0 258.087128 78008.0 275.889771 15861.0 276.097473 486953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111218 PEPMASS=362.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluoro-4-methylphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3ccc(C)c(F)c3)n(C)c2n1 INCHI=InChI=1S/C16H16FN5O2S/c1-8-4-5-10(6-11(8)17)20-12(23)7-25-16-21-13-14(22(16)3)18-9(2)19-15(13)24/h4-6H,7H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=OVXMMWNUDZBRMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111218 SCANS=8784 51.1828 2411.0 57.749809 2926.0 67.605667 2829.0 70.351669 2744.0 78.485771 3111.0 127.347107 2577.0 138.070953 19870.0 149.023117 29627.0 149.063232 4480.0 154.006775 3365.0 159.610031 3835.0 195.033417 522538.0 209.048981 504940.0 225.591537 2759.0 237.043793 3201268.0 237.987076 4288.0 304.037872 15404.0 313.230988 3201.0 320.899811 2972.0 321.064301 11733.0 338.910706 10326.0 344.09668 13769.0 362.107513 344743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111219 PEPMASS=360.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluoro-4-methylphenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3ccc(C)c(F)c3)n(C)c2n1 INCHI=InChI=1S/C16H16FN5O2S/c1-8-4-5-10(6-11(8)17)20-12(23)7-25-16-21-13-14(22(16)3)18-9(2)19-15(13)24/h4-6H,7H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=OVXMMWNUDZBRMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111219 SCANS=8785 57.975109 30547.0 59.752491 2812.0 73.957237 3128.0 75.454498 2961.0 79.029907 13787.0 83.037079 3149.0 88.556908 3439.0 104.28978 3778.0 124.056847 14010.0 148.039154 4071.0 152.028564 4805.0 161.047714 3105.0 162.036163 89184.0 163.062576 663343.0 164.02832 17936.0 166.044357 161259.0 168.028168 17067.0 176.017776 90091.0 178.073456 4986.0 179.057419 33795.0 193.01828 29005.0 194.02684 1533086.0 195.034607 786964.0 196.023758 401681.0 196.040482 7178.0 207.034592 81769.0 207.055603 4988.0 209.050247 488154.0 233.879166 3375.0 235.029434 212358.0 243.106735 3596.0 286.110901 388152.0 291.882935 23301.0 293.41333 3397.0 302.086975 7373.0 317.086945 30250.0 326.105469 5595.0 360.093903 2831702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111220 PEPMASS=384.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluoro-4-methylphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3ccc(C)c(F)c3)n(C)c2n1 INCHI=InChI=1S/C16H16FN5O2S/c1-8-4-5-10(6-11(8)17)20-12(23)7-25-16-21-13-14(22(16)3)18-9(2)19-15(13)24/h4-6H,7H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=OVXMMWNUDZBRMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111220 SCANS=8786 59.960991 2800.0 62.92458 2556.0 66.732773 2771.0 87.728157 3301.0 92.367737 2844.0 104.269287 2908.0 166.37561 2712.0 169.842438 3217.0 187.058899 16958.0 211.73703 2936.0 218.023071 174083.0 227.054962 3870.0 231.030685 3987.0 259.02597 25519.0 343.046387 18627.0 384.08963 3951975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111221 PEPMASS=426.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(13-10(20)4-3-5-11(13)21)17-16(28-18(15)22)12(24)6-9(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FQACVCUXLWECJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111221 SCANS=8787 51.966221 3593.0 53.002541 5070.0 55.018089 5146.0 56.757 4282.0 63.515202 3868.0 67.014267 6040.0 67.018188 172083.0 82.391518 4997.0 92.367683 5752.0 95.012993 6686.0 101.02298 5131.0 104.273773 4602.0 124.015022 10499.0 130.064758 19113.0 137.048187 4296.0 165.054367 27554.0 172.955429 8264.0 175.01976 5123.0 182.975006 35229.0 192.025711 5527.0 197.987411 5612.0 207.97139 7822.0 209.986328 7639.0 220.023926 19996.0 229.027588 10040.0 229.049316 60811.0 235.012939 13576.0 238.034485 96344.0 238.965698 4392.0 245.329468 4637.0 247.017349 5337.0 248.035156 7481.0 248.986725 5196.0 253.987473 20233.0 254.996918 4764.0 257.022675 5954.0 258.030426 7610.0 263.009949 4055798.0 263.964508 9812.0 264.017792 340135.0 264.116852 4759.0 265.025757 57714.0 265.978119 5633.0 266.012543 5114.0 266.996185 10537.0 269.023407 6729.0 271.97168 29846.0 273.980835 5335.0 276.983673 6146.0 277.03714 4861.0 278.045807 6652.0 279.992462 4686.0 280.975983 4539.0 283.985992 17731.0 285.018372 22940.0 286.026733 52487.0 289.983032 31425.0 291.908417 4591.0 291.959869 6256.0 291.990631 48615.0 292.9758 5118.0 294.007294 46664.0 294.03952 16581.0 294.991547 254272.0 295.047943 8054.0 298.98645 296330.0 299.994507 154418.0 302.020508 825480.0 307.987305 17040.0 310.002716 6638.0 312.00473 7131.0 313.01413 6460.0 319.98645 101508.0 321.932648 5005.0 322.002411 164740.0 322.985748 17719.0 328.15451 5993.0 330.015503 599707.0 331.023499 53592.0 335.981689 163395.0 336.988983 212185.0 337.996887 109082.0 338.980713 280554.0 340.012787 439095.0 347.981689 63042.0 348.024567 6874.0 364.984283 1052656.0 365.992126 5108958.0 366.976135 101396.0 381.029114 46845.0 382.994781 1406871.0 384.002533 845763.0 384.988922 9642.0 405.120575 21249.0 409.020966 18147.0 423.781128 8186.0 426.049408 11120876.0 428.335968 9328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111222 PEPMASS=448.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(13-10(20)4-3-5-11(13)21)17-16(28-18(15)22)12(24)6-9(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FQACVCUXLWECJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111222 SCANS=8788 66.735603 3019.0 87.266472 2539.0 88.695518 2329.0 109.269493 2832.0 136.195557 3548.0 142.779846 2587.0 158.438095 3135.0 169.069366 2651.0 204.497437 2358.0 213.315964 3038.0 214.570557 2318.0 263.010101 3234.0 320.967285 11195.0 350.062469 2709.0 387.974152 255323.0 405.984772 23633.0 448.031403 1173304.0 466.043823 45353.0 474.15921 2825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111223 PEPMASS=442.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C23H20F3N3O3/c24-23(25,26)15-6-5-7-16(12-15)27-20(30)14-29-19-9-2-1-8-17(19)18(13-21(29)31)22(32)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,27,30) INCHIAUX=ZTVLXBNSRWGFMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111223 SCANS=8789 51.138088 2542.0 51.19186 2579.0 51.53355 2680.0 51.554821 2486.0 51.59219 2846.0 55.347439 2669.0 55.607738 2923.0 82.412292 3359.0 104.303162 3300.0 118.673691 4597.0 128.050598 266685.0 128.604797 2750.0 131.037292 4473.0 131.33313 2473.0 142.066055 23000.0 144.045654 6050.0 146.061874 4896.0 156.045502 27166.0 157.053375 148564.0 157.067368 6507.0 158.025024 11091.0 160.037949 194427.0 169.076965 5268.0 169.845276 2806.0 172.04071 32645.0 174.056396 16702.0 176.035187 3539.0 183.092743 12886.0 184.04039 230487.0 185.047913 13282.0 185.428009 3477.0 197.107712 6041.0 202.051987 3670.0 208.772385 7076.0 208.792587 3569.0 211.12439 37989.0 213.103043 37796.0 223.086868 7013.0 225.103638 12071.0 227.119171 114419.0 241.098312 227309.0 255.113937 178822.0 255.145279 3407.0 257.093201 55616.0 259.760956 3255.0 281.093262 164294.0 442.138519 2643848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111224 PEPMASS=444.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C23H20F3N3O3/c24-23(25,26)15-6-5-7-16(12-15)27-20(30)14-29-19-9-2-1-8-17(19)18(13-21(29)31)22(32)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,27,30) INCHIAUX=ZTVLXBNSRWGFMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111224 SCANS=8790 64.356842 3425.0 66.739868 2978.0 66.743813 2906.0 70.065514 16147.0 82.065323 13302.0 84.080994 114749.0 89.43187 2796.0 90.950249 3232.0 96.044182 5738.0 98.060143 77068.0 130.06601 4590.0 136.250824 3076.0 158.060303 25580.0 160.075577 15317.0 169.076141 14328.0 180.083984 3069.0 185.071381 4142.0 186.054794 143796.0 186.072906 6758.0 188.07164 6552.0 210.347305 4010.0 211.122879 32029.0 213.042847 3043.0 213.065002 22206.0 221.047806 5880.0 225.591156 3831.0 227.117462 25182.0 239.057449 15659.0 243.112671 236259.0 255.112503 1486832.0 283.107391 4330466.0 296.140106 43285.0 444.081512 4866.0 444.148682 16560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111225 PEPMASS=466.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C23H20F3N3O3/c24-23(25,26)15-6-5-7-16(12-15)27-20(30)14-29-19-9-2-1-8-17(19)18(13-21(29)31)22(32)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,27,30) INCHIAUX=ZTVLXBNSRWGFMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111225 SCANS=8791 65.052383 2906.0 66.742088 4324.0 98.254517 3237.0 128.269714 3414.0 136.215195 3043.0 154.294479 2996.0 210.648743 4772.0 424.146515 4497.0 448.123962 4652.0 466.13443 6599558.0 484.143311 12828.0 507.162201 30476.0 508.127808 5854.0 834.789734 3998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111226 PEPMASS=488.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C23H20F3N3O3/c24-23(25,26)15-6-5-7-16(12-15)27-20(30)14-29-19-9-2-1-8-17(19)18(13-21(29)31)22(32)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,27,30) INCHIAUX=ZTVLXBNSRWGFMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111226 SCANS=8792 66.725723 2488.0 73.494347 2433.0 76.08699 2468.0 82.410896 3173.0 92.392197 3401.0 95.607582 2350.0 128.050842 2818.0 129.698532 2439.0 145.930984 2560.0 160.039078 4566.0 198.210617 2338.0 209.079987 2614.0 227.120529 2478.0 241.096542 4087.0 253.16301 2624.0 257.096771 2473.0 272.993103 2561.0 292.821747 2554.0 398.089325 3599.0 442.138672 89657.0 462.715149 2686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111227 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-7-9-15(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-16-6-4-3-5-14(16)2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=UXUBRDYYFLTCOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111227 SCANS=8793 82.389526 4542.0 92.367493 4142.0 104.274673 5455.0 131.072433 8515.0 157.956039 6759.0 162.036392 4504.0 185.094147 4503.0 189.04924 6331.0 190.031693 7395.0 212.081345 150506.0 213.089767 66234.0 216.058899 17415.0 230.037689 109190.0 237.075409 6125.0 238.08342 16918.0 244.053345 1180712.0 257.048492 366636.0 257.079407 10082.0 262.064209 86956.0 271.064148 3921468.0 272.222443 5269.0 284.033966 4643.0 297.7258 26215.0 299.059052 13741169.0 300.402435 22021.0 388.122864 47093.0 406.132233 1826599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111228 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-7-9-15(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-16-6-4-3-5-14(16)2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=UXUBRDYYFLTCOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111228 SCANS=8794 57.975239 27386.0 60.77969 3319.0 65.014069 36709.0 65.998016 33972.0 68.013618 13633.0 92.025177 85236.0 92.373459 3972.0 93.009354 6675.0 104.280243 3964.0 131.061157 12452.0 145.052521 6836.0 150.0383 5687.0 155.061432 601159.0 178.033188 289742.0 182.071228 3841.0 197.059479 12583.0 198.067184 15556.0 209.44278 5238.0 225.078232 2208130.0 228.06102 12416.0 236.069702 7123.0 237.07637 4158.0 241.072861 66112.0 255.033951 42317.0 256.042419 660105.0 257.050232 386671.0 269.050934 58710.0 271.065979 129816.0 297.045074 155110.0 330.135834 140879.0 361.111816 6487.0 404.118866 2733755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111229 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-7-9-15(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-16-6-4-3-5-14(16)2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=UXUBRDYYFLTCOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111229 SCANS=8795 51.130711 3733.0 51.706161 3253.0 55.891621 3369.0 69.150978 4057.0 73.759453 3243.0 73.948982 3641.0 92.373047 3449.0 136.203049 3643.0 182.607468 3461.0 202.029144 21568.0 210.682831 5784.0 249.074387 117956.0 279.030273 223820.0 280.037994 241731.0 289.066528 24567.0 293.011444 4549.0 293.045197 25353.0 321.041046 128837.0 425.816742 7180.0 427.105957 4564.0 428.114105 12313945.0 430.432098 6770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111230 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monocrotaline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12?,15-,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-YYSJHYLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111230 SCANS=8796 50.471931 13668.0 67.042023 76612.0 68.049812 53177.0 70.342743 11228.0 74.301193 13441.0 79.054741 11914.0 80.049751 53854.0 82.065331 26380.0 82.919319 13534.0 85.051964 16900.0 91.054466 17315.0 93.057411 19161.0 93.069794 27498.0 94.065132 553848.0 95.072906 323375.0 96.080658 31284.0 104.291718 15298.0 106.065353 95113.0 108.08062 73178.0 109.064613 13849.0 110.060043 81396.0 110.096069 16265.0 118.065201 17289.0 118.661034 20918.0 120.080627 2217854.0 121.088463 3518214.0 122.096222 645324.0 123.103683 16921.0 136.075607 28953.0 136.111725 17680.0 136.21817 14677.0 138.091141 612690.0 139.09877 114297.0 140.106903 103118.0 146.09639 29618.0 148.111588 66950.0 153.078461 71219.0 156.101929 74507.0 164.10675 729253.0 165.752625 13343.0 166.085617 19080.0 180.101089 23774.0 182.117386 71275.0 184.09671 139908.0 192.100479 94797.0 194.117279 1125008.0 195.124649 167704.0 208.097092 56873.0 210.112289 289329.0 212.127594 46210.0 213.541092 19911.0 222.11441 23405.0 227.113144 25413.0 228.123169 91304.0 237.135406 2262733.0 238.143097 462229.0 241.898941 11975.0 252.12178 103104.0 254.138397 79733.0 270.134766 21061.0 280.153717 1434718.0 282.874817 14687.0 298.164276 416598.0 308.14859 28404.0 324.641632 28638.0 326.159058 61008252.0 327.688538 20412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111231 PEPMASS=348.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monocrotaline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12?,15-,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-YYSJHYLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111231 SCANS=8797 51.84523 2450.0 67.846657 2414.0 69.847847 2671.0 69.984947 2757.0 81.747688 2715.0 82.952408 2459.0 89.038612 2601.0 94.998642 3012.0 117.357063 2760.0 120.080673 228860.0 138.091995 4122.0 211.057129 15763.0 213.148666 2949.0 229.068161 6256.0 348.141113 3019165.0 365.86438 3219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111232 PEPMASS=262.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trp-gly CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(O)=NCC(=O)O INCHI=InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18) INCHIAUX=UYKREHOKELZSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111232 SCANS=8798 51.287849 2586.0 56.013931 3760.0 59.595631 3071.0 67.303001 3055.0 71.091217 2979.0 74.023933 105244.0 85.039833 20163.0 94.959587 3367.0 103.132408 3109.0 104.294388 3360.0 113.034477 3810.0 117.057091 5572.0 118.065353 7352.0 130.055145 4012.0 130.064972 263692.0 131.045471 21487.0 132.080612 589690.0 142.06543 38054.0 143.073792 4042.0 144.080643 1381445.0 157.076202 19642.0 159.091522 1965613.0 160.075485 17316.0 170.059814 681776.0 171.092392 6393.0 172.075836 5388.0 188.070206 18161.0 191.081741 4883.0 199.086044 27364.0 203.081146 344701.0 213.604599 3595.0 217.096725 16458.0 238.959152 4755.0 238.983505 3638.0 245.091599 4729440.0 262.117981 429409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111233 PEPMASS=260.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Trp-gly CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(O)=NCC(=O)O INCHI=InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18) INCHIAUX=UYKREHOKELZSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111233 SCANS=8799 58.029331 5763.0 74.024483 274652.0 85.040581 72652.0 87.056267 86872.0 92.385948 2607.0 104.295219 3497.0 116.050629 16684.0 118.664467 2599.0 121.053833 2501.0 129.058548 11348.0 130.066147 130266.0 131.046204 533821.0 142.066391 10124.0 143.045837 17236.0 157.076752 23355.0 161.048492 30787.0 185.071259 8441.0 191.488876 2593.0 191.946136 13771.0 198.103653 5557.0 199.087662 15287.0 207.942673 13254.0 216.114243 145260.0 232.721298 2630.0 260.104156 1659214.0 260.357819 3007.0 266.535522 2424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111234 PEPMASS=284.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trp-gly CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(O)=NCC(=O)O INCHI=InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18) INCHIAUX=UYKREHOKELZSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111234 SCANS=8800 51.7337 2103.0 54.554939 1918.0 67.945213 2220.0 72.158974 1797.0 73.803337 2111.0 75.120201 2289.0 82.400291 2472.0 97.25238 2503.0 98.021004 8650.0 172.550812 2412.0 181.073349 28793.0 183.08638 2374.0 260.931885 5171.0 284.099976 607207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111235 PEPMASS=521.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Trp-gly CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(O)=NCC(=O)O INCHI=InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18) INCHIAUX=UYKREHOKELZSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111235 SCANS=8801 53.151932 2072.0 54.001591 2385.0 54.910599 3018.0 68.624428 2524.0 74.02459 6044.0 76.201286 2353.0 79.232384 2894.0 79.609993 2751.0 82.410027 3743.0 92.389572 3585.0 112.985924 12702.0 130.066513 2476.0 131.046082 20896.0 177.665268 2991.0 215.758545 2490.0 216.113327 3523.0 248.961044 11864.0 260.103729 174512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111236 PEPMASS=347.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ingenol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C INCHI=InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1 INCHIAUX=VEBVPUXQAPLADL-WOVWOYSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111236 SCANS=8802 50.32077 2546.0 55.018162 3664.0 57.033989 14864.0 71.013481 3505.0 72.992653 4447.0 81.034187 3382.0 83.049667 17788.0 85.029381 46199.0 89.497467 2734.0 92.396973 2643.0 93.034561 5899.0 95.050346 22883.0 109.029373 27401.0 109.065422 5401.0 111.036987 3383.0 111.045097 90162.0 111.081268 5410.0 121.029083 4111.0 121.065552 12242.0 122.028107 4228.0 122.037247 87598.0 123.04509 124413.0 123.081093 9682.0 125.060539 54353.0 135.044724 3272.0 135.080872 10953.0 137.024231 3664.0 137.060898 18372.0 137.097046 21953.0 138.032028 5471.0 139.03952 3551.0 139.076309 144973.0 147.08136 15817.0 149.060287 17991.0 149.096497 8939.0 151.039185 3940.0 151.07576 15069.0 163.07637 27966.0 163.112106 13894.0 165.055374 15447.0 165.091873 141657.0 166.835831 2678.0 167.107895 4181.0 173.096588 11279.0 175.075958 5535.0 175.112747 3894.0 177.091995 22609.0 177.12883 4547.0 179.107208 5113.0 187.112427 65305.0 189.091812 19529.0 189.128479 20225.0 191.107605 114475.0 193.12262 9870.0 203.107239 9560.0 205.123291 139869.0 206.936615 2615.0 207.138748 2925.0 215.108917 3401.0 215.14447 10074.0 217.12323 33031.0 219.138474 3480.0 225.126862 3393.0 227.144974 6371.0 231.138962 22585.0 239.18103 3191.0 241.121155 4274.0 243.13858 32109.0 255.175369 16930.0 257.15921 2452.0 257.190857 25560.0 259.132904 3303.0 265.159668 4552.0 267.175018 17217.0 269.117188 4129.0 271.134338 2803.0 271.169769 17034.0 273.15097 3010.0 273.185516 14326.0 281.154327 3285.0 283.169739 28564.0 285.185822 41283.0 289.17981 3226.0 293.154053 17418.0 296.141571 3678.0 299.163757 40774.0 301.18045 45578.0 303.19751 3787.0 311.165344 123074.0 317.175232 112101.0 321.031403 2679.0 329.17569 995310.0 347.186218 145694.0 347.235596 4392.0 359.135376 3050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111237 PEPMASS=371.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ingenol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C INCHI=InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1 INCHIAUX=VEBVPUXQAPLADL-WOVWOYSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111237 SCANS=8803 65.897552 3567.0 67.054588 21372.0 71.049492 428694.0 71.751671 3650.0 76.693077 3545.0 79.054443 18834.0 81.070053 20649.0 83.421204 3808.0 85.065033 18038.0 91.054413 20460.0 93.069862 26302.0 95.04937 6898.0 95.085426 18899.0 97.064842 31861.0 101.41468 3878.0 104.294594 4232.0 105.069763 28017.0 107.049294 4430.0 107.085602 21478.0 109.064713 109595.0 109.100609 4837.0 111.043839 5602.0 111.080307 55869.0 111.562241 3298.0 117.069893 27114.0 118.659988 4279.0 119.08564 38279.0 121.06543 6177.0 121.101044 34914.0 123.043243 4640.0 123.080177 4181.0 125.059647 372887.0 129.07016 7289.0 131.085571 47912.0 133.101486 41190.0 135.080597 44870.0 135.116516 15099.0 137.059326 31337.0 139.075134 14850.0 141.070251 6808.0 143.085464 45843.0 145.101089 48096.0 147.080124 4704.0 147.116653 30406.0 149.096878 4246.0 151.035828 5941.0 153.054489 736953.0 155.070129 395779.0 155.083694 15331.0 157.101334 37926.0 159.116333 46563.0 161.09584 31772.0 161.132538 7132.0 167.070129 30116.0 169.101242 17515.0 171.116577 35063.0 173.132065 24408.0 176.081192 7543.0 177.090912 4925.0 181.100815 7979.0 183.116684 52278.0 185.132278 47675.0 187.109924 4553.0 187.148071 117781.0 195.117462 33774.0 197.132462 44375.0 199.14801 248821.0 201.127548 9333.0 201.161896 5557.0 203.10675 9164.0 203.143005 47261.0 205.12384 5142.0 205.158295 24898.0 207.117035 8141.0 209.132126 41773.0 211.111511 5640.0 211.148331 26631.0 213.12616 7733.0 213.163635 45175.0 215.143051 15850.0 217.12265 6815.0 217.158035 60670.0 219.137833 53238.0 221.132339 16686.0 223.147598 25991.0 225.162888 8732.0 227.142715 22004.0 229.121201 13082.0 229.158142 20236.0 231.138763 4882.0 231.173569 18422.0 233.133118 8924.0 235.147263 8928.0 237.162903 6455.0 239.145325 5325.0 239.17984 7869.0 241.15712 6925.0 243.137878 14683.0 247.147949 18098.0 249.162567 17698.0 251.144928 4364.0 251.179001 24990.0 255.136032 7179.0 257.154419 7661.0 261.161621 4118.0 265.164734 6667.0 265.194916 19620.0 266.091187 6120.0 267.172485 4956.0 269.15509 29400.0 269.186249 7896.0 275.179596 54354.0 279.137939 5900.0 279.20932 40362.0 281.151794 5276.0 281.224182 5418.0 283.169678 53535.0 287.164459 44612.0 289.193451 53831.0 291.172852 7795.0 291.20874 8711.0 293.187561 42235.0 301.179535 22587.0 307.167511 14170.0 307.205048 107381.0 307.244995 5505.0 309.184723 6872.0 309.220306 36342.0 311.200775 47647.0 317.151001 14589.0 317.189484 39446.0 323.163025 4333.0 323.199921 25539.0 325.215912 335721.0 327.231506 43444.0 335.159973 128201.0 335.200073 352578.0 341.20993 6017.0 343.226685 17325.0 353.169891 166241.0 353.211487 1159991.0 369.337067 6107.0 371.180817 12798739.0 389.195068 6624.0 412.209076 41321.0 597.621338 4317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111238 PEPMASS=393.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ingenol CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C INCHI=InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1 INCHIAUX=VEBVPUXQAPLADL-WOVWOYSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111238 SCANS=8804 55.355751 2556.0 58.961731 2294.0 62.520809 2451.0 66.750488 3295.0 69.012306 2520.0 84.736237 2243.0 85.029213 5685.0 92.390266 2649.0 104.298409 3013.0 111.044983 9888.0 116.86853 2500.0 118.667183 3223.0 122.037086 11692.0 123.044853 18533.0 125.060532 13398.0 139.076614 19223.0 163.077011 3687.0 165.091949 20415.0 174.214355 2337.0 185.403183 2279.0 187.112595 5379.0 189.128998 3331.0 191.10733 16877.0 205.123123 25040.0 209.885818 3554.0 217.123352 3258.0 238.900055 2871.0 243.138092 3392.0 256.910248 12657.0 283.09314 2705.0 283.17041 5257.0 311.165283 14495.0 317.174377 9244.0 324.898315 11521.0 329.175751 339825.0 347.186157 215723.0 347.234863 5713.0 393.192841 11136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111239 PEPMASS=331.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ingenol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C INCHI=InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1 INCHIAUX=VEBVPUXQAPLADL-WOVWOYSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111239 SCANS=8805 55.055161 4051.0 57.034321 3101.0 57.070801 4409.0 66.458344 2903.0 66.745956 2984.0 67.055313 15841.0 69.033943 30720.0 69.070351 28066.0 71.050049 10396.0 79.05484 4834.0 81.070953 15129.0 83.050018 14340.0 83.086533 14403.0 85.029167 3532.0 91.055267 17178.0 92.184273 2920.0 93.07019 23807.0 95.049423 28905.0 95.08577 26192.0 97.065536 6850.0 97.102028 12330.0 98.984642 6255.0 99.044113 21780.0 105.07016 33181.0 107.049294 3362.0 107.08506 23994.0 109.065758 17261.0 109.101311 31839.0 111.043999 43150.0 111.080368 4173.0 113.06044 13240.0 117.070183 9183.0 119.085663 41940.0 121.064827 29877.0 121.101219 28072.0 123.043961 47032.0 123.080276 20938.0 125.096573 6173.0 128.062988 4728.0 129.07045 12040.0 131.085312 28536.0 133.065247 5600.0 133.101242 29898.0 135.080383 32783.0 135.116455 4453.0 137.05986 4562.0 137.095963 40269.0 139.111557 28035.0 141.071564 4233.0 141.091476 11855.0 142.078156 3945.0 143.085464 62584.0 145.064529 27635.0 145.10112 28766.0 146.402786 2701.0 147.080475 72127.0 147.092941 2912.0 147.117584 17714.0 149.095993 32580.0 151.075439 24270.0 151.113007 3987.0 153.091797 5541.0 155.085297 20216.0 157.065643 13773.0 157.100967 42360.0 159.080383 105835.0 159.117859 18303.0 161.096115 54271.0 163.07515 29197.0 163.112686 6961.0 165.091339 12052.0 167.086502 4389.0 169.100967 34128.0 171.080475 47355.0 171.116318 32343.0 172.125015 3377.0 173.096283 51022.0 173.13324 6798.0 175.075287 73706.0 175.111359 21128.0 177.091095 66585.0 179.105637 3117.0 179.271683 3065.0 181.101944 12631.0 182.110336 3054.0 183.081329 11932.0 183.116592 33642.0 185.095947 36149.0 185.132034 20120.0 187.074875 26335.0 187.111206 32196.0 187.148026 4989.0 189.090881 82250.0 189.128479 13198.0 191.10759 10520.0 192.092728 4465.0 193.086411 49404.0 193.102402 12519.0 194.109818 4840.0 195.082062 6087.0 195.098785 28426.0 195.119095 25576.0 196.08815 4005.0 196.124847 4593.0 197.097427 25150.0 197.132141 55410.0 199.076736 21102.0 199.111633 64696.0 199.148071 3687.0 201.09166 19465.0 201.127029 31868.0 203.07016 4463.0 203.106369 12147.0 203.143616 11959.0 205.123383 10809.0 207.116486 38828.0 209.096725 12990.0 209.13295 28644.0 210.104553 10093.0 211.111786 68900.0 211.146988 33684.0 213.092178 6800.0 213.12645 23259.0 215.107651 13601.0 215.143021 51863.0 217.121216 22631.0 219.117554 3995.0 219.138733 15433.0 221.096161 4059.0 221.132828 15973.0 223.111923 17934.0 223.14856 6974.0 224.119614 12560.0 225.090912 3531.0 225.099915 3516.0 225.127045 90236.0 225.152557 3640.0 225.164673 10453.0 226.133636 3159.0 227.106491 20629.0 227.143311 19875.0 229.087204 3367.0 229.122833 28403.0 229.158539 36677.0 231.136703 3987.0 233.15358 4429.0 234.140335 4465.0 235.111633 13607.0 235.148087 3219.0 237.127258 31668.0 239.106781 20841.0 239.143311 70788.0 239.17923 21543.0 241.122574 13329.0 241.157883 5009.0 243.137939 30519.0 243.176331 3272.0 247.11026 4075.0 249.164352 32228.0 251.143646 3254.0 251.178741 4903.0 252.116226 3636.0 253.122452 45592.0 253.15831 30917.0 255.137482 12900.0 255.173706 6057.0 257.117371 15482.0 257.153503 11802.0 257.189026 11813.0 259.146576 4567.0 262.135681 14034.0 265.158997 15382.0 267.141113 5271.0 267.17392 130366.0 269.155457 3722.0 271.132355 28305.0 271.169037 47602.0 277.158203 74263.0 283.169067 34841.0 285.147614 6142.0 285.184418 208931.0 295.168701 298509.0 301.179657 113118.0 303.190887 5013.0 313.179291 1031941.0 331.189697 508771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111240 PEPMASS=287.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1E,3E,6E,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=CC=Cc1ccccc1)C=CC=Cc1ccccc1 INCHI=InChI=1S/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H/b15-7+,16-8+,17-9+,18-10+ INCHIAUX=RLJALOQFYHCJKG-FVRNMFRHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111240 SCANS=8806 55.018391 4361.0 61.542641 2509.0 81.033997 5599.0 91.054359 530121.0 103.054428 13619.0 104.277458 2663.0 105.033684 16411.0 105.07 4493.0 107.048973 6201.0 115.054131 119100.0 117.069809 884386.0 128.06163 9159.0 129.069778 62339.0 131.049072 147527.0 131.060135 5208.0 131.085892 4065.0 133.064789 16207.0 141.070007 39656.0 143.085648 21376.0 145.064743 10782.0 153.069565 24701.0 155.085266 43541.0 157.064682 110970.0 159.080795 4091.0 165.069901 22727.0 165.590103 2554.0 167.08551 53197.0 168.093399 12036.0 171.080139 30112.0 178.077728 24366.0 179.085602 11041.0 181.065094 10638.0 181.100586 22082.0 183.080353 93197.0 183.0979 4632.0 191.08493 31633.0 193.100891 55925.0 194.072662 3438.0 195.080734 35456.0 196.088058 64654.0 204.091675 3619.0 205.101364 5304.0 209.095718 24808.0 217.100784 11528.0 219.116592 163524.0 231.115051 5255.0 240.909836 3761.0 241.102097 9948.0 243.117142 3129.0 245.132858 4480.0 253.099518 6060.0 254.108612 39652.0 259.147095 4165.0 263.890961 3565.0 267.118042 3174.0 269.131805 51364.0 287.090668 20201.0 287.142456 361515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111241 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Abrine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 INCHIAUX=CZCIKBSVHDNIDH-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111241 SCANS=8807 61.01096 36247.0 61.013458 2365.0 73.267899 2916.0 79.021477 16352.0 88.039436 672983.0 115.053993 3189.0 117.056976 3545.0 118.064873 41861.0 130.065445 13915.0 132.080704 2320127.0 133.958755 23888.0 136.177689 3811.0 140.996124 20311.0 143.072678 6724.0 144.045364 3448.0 144.080643 131377.0 144.092682 6289.0 146.059937 880365.0 157.010895 64337.0 159.0065 715827.0 160.075562 12365.0 170.059982 51530.0 173.107025 96088.0 173.122925 5796.0 177.949387 11927.0 182.023026 6100.0 188.070389 3754484.0 188.740112 4110.0 191.05928 12222.0 195.94902 17206.0 200.999237 95834.0 203.986481 4327.0 219.009766 692098.0 219.112335 539045.0 236.983398 79523.0 410.242584 3507.0 461.256592 3581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111242 PEPMASS=217.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Abrine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 INCHIAUX=CZCIKBSVHDNIDH-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111242 SCANS=8808 74.272697 1997.0 86.024673 63232.0 88.040291 57176.0 98.007248 2599.0 104.285927 2666.0 116.050743 139894.0 119.145073 2056.0 142.066437 39422.0 146.962021 3198.0 161.048187 2986.0 186.055893 16231.0 206.684891 2048.0 214.725647 2267.0 216.922531 13578.0 217.098434 279418.0 223.973816 1852.0 234.930527 2861.0 239.005722 2287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111243 PEPMASS=241.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Abrine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 INCHIAUX=CZCIKBSVHDNIDH-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111243 SCANS=8809 56.965279 4413.0 66.551659 2853.0 82.384018 3343.0 84.959846 1474986.0 92.880753 3083.0 102.969994 134074.0 104.265587 3508.0 110.021156 473908.0 115.381889 2889.0 117.975647 3559.0 120.980957 21382.0 125.986237 4354.0 134.978287 30885.0 138.443268 3241.0 147.949585 22215.0 152.989532 12872.0 157.944687 3252.0 159.06517 14830.0 162.973495 2598473.0 180.984039 4282838.0 181.615173 3904.0 182.057434 26217.0 182.988174 4121.0 198.994553 400772.0 203.999908 125866.0 209.01532 4674.0 210.052643 51188.0 223.030777 31091.0 240.987427 92354.0 241.067917 69033.0 241.09491 326408.0 265.745148 3457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111244 PEPMASS=432.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropurin -6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Br)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14BrN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=RDRGBCSDPFGTRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111244 SCANS=8810 56.38702 3009.0 69.033836 188509.0 72.913544 2852.0 82.404243 4038.0 111.237808 3547.0 155.796799 2801.0 181.959702 570400.0 182.943481 19971.0 183.03331 318509.0 199.969833 14757.0 249.985764 4344481.0 291.01123 29305.0 310.041656 6934.0 313.851593 2949.0 338.644135 3721.0 352.619263 3659.0 432.011627 2163070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111245 PEPMASS=453.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropurin -6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Br)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14BrN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=RDRGBCSDPFGTRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111245 SCANS=8811 69.033707 14770.0 82.400948 3337.0 84.806976 3414.0 92.377968 3180.0 104.289703 3387.0 148.62085 3042.0 155.631805 2928.0 181.959518 62408.0 189.749069 2951.0 204.00737 225608.0 205.015182 482562.0 249.985657 282592.0 251.983292 13534.0 252.987549 3164.0 453.993439 5054303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111246 PEPMASS=429.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropurin -6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Br)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14BrN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=RDRGBCSDPFGTRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111246 SCANS=8812 50.40554 2428.0 55.444431 2400.0 66.754799 2980.0 73.961746 2496.0 75.63549 2348.0 92.387444 3276.0 94.587799 2710.0 110.292191 2516.0 118.666656 2639.0 147.031418 2894.0 149.046417 24687.0 157.98613 3500.0 164.969269 2509.0 179.004028 24803.0 180.011337 883287.0 180.741226 2594.0 181.019104 277465.0 186.097336 2628.0 188.003433 2644.0 205.944565 2395.0 332.030762 3341.0 429.998169 184069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111247 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-formyl-2,3-dimethoxybenzoic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)c(C(=O)O)c1OC INCHI=InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13) INCHIAUX=HVXXOIGTXJOVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111247 SCANS=8813 51.50515 2208.0 53.039139 5594.0 54.957989 2679.0 57.34166 3021.0 59.049511 16975.0 61.032589 2556.0 61.685421 2566.0 65.038986 20749.0 66.731956 3111.0 71.043831 2456.0 74.261223 2779.0 79.054497 63862.0 91.054253 28833.0 92.025627 4403.0 92.363586 2857.0 93.069473 3081.0 94.041229 5245.0 95.049118 3890.0 105.033577 4395.0 107.048943 100526.0 107.958946 3508.0 108.020844 5557.0 109.028297 107773.0 109.064369 6188.0 110.130241 3265.0 119.048592 4382.0 121.027817 32765.0 121.064262 3791.0 122.035751 22047.0 123.007156 3093.0 125.002136 4541.0 125.059517 6902.0 125.963676 4971.0 130.038193 2822.0 133.027878 11277.0 134.036011 14044.0 135.043915 280393.0 135.054291 13142.0 136.015671 4831.0 137.023209 66296.0 137.059494 6911.0 139.509079 6045.0 146.974503 17334.0 147.022598 13617.0 149.023117 68863.0 149.059128 4079.0 150.030823 76073.0 151.038574 4888.0 153.019058 5012.0 154.025726 11032.0 155.973923 4669.0 161.034821 5347.0 163.038742 992327.0 165.017838 42014.0 165.033859 30781.0 165.053909 28585.0 169.990341 37182.0 170.508652 3888.0 175.021469 3342.0 175.03801 22244.0 177.018814 4981.0 178.025848 146695.0 192.35733 11797.0 193.049316 6977260.0 193.745926 8857.0 201.97998 4371.0 209.044128 15792.0 213.846527 3087.0 329.878479 3254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111248 PEPMASS=209.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-formyl-2,3-dimethoxybenzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)c(C(=O)O)c1OC INCHI=InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13) INCHIAUX=HVXXOIGTXJOVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111248 SCANS=8814 56.75227 2357.0 60.05724 1916.0 60.74826 2100.0 73.21756 2145.0 74.338287 1964.0 87.925201 9057.0 88.925819 3013.0 92.37751 3073.0 103.920143 11571.0 104.920624 7803.0 105.034477 15668.0 107.050346 34772.0 121.029442 80427.0 123.044746 8568.0 135.045517 27950.0 136.210052 2334.0 149.024323 10890.0 151.0401 27147.0 159.86145 2809.0 180.938416 4605.0 209.04512 2679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111249 PEPMASS=211.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-formyl-2,3-dimethoxybenzoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)c(C(=O)O)c1OC INCHI=InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13) INCHIAUX=HVXXOIGTXJOVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111249 SCANS=8815 56.965191 5177.0 65.375847 2303.0 79.054413 4624.0 79.776367 2560.0 82.391418 2915.0 92.370247 2740.0 102.65799 2361.0 107.049011 14326.0 108.41214 2334.0 109.028023 12245.0 120.140533 2615.0 122.035858 5175.0 123.041527 2671.0 135.044113 40519.0 137.023392 6382.0 137.059906 3277.0 149.023026 3722.0 149.058899 3218.0 150.031342 12283.0 158.875977 2536.0 163.038788 165375.0 165.017242 4070.0 178.02533 24046.0 179.094315 2611.0 193.049332 3485441.0 193.745789 2872.0 211.048767 3870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111250 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoferulic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111250 SCANS=8816 53.187778 2804.0 55.934921 11986.0 56.965229 17842.0 61.011238 3707.0 63.02335 3635.0 70.958313 2784.0 73.952583 3186.0 77.003761 2552.0 78.046883 4575.0 79.021744 2714.0 80.432999 2816.0 84.95974 3636.0 88.968521 5156.0 89.038727 359941.0 89.940369 3353.0 90.947884 3572.0 91.054283 29331.0 93.069817 5187.0 93.170311 3003.0 98.975487 7011.0 103.054291 21279.0 105.06955 3159.0 105.954613 3765.0 106.041298 19586.0 107.95031 5210.0 116.005417 6475.0 116.985847 3790.0 117.033447 648050.0 118.041672 4877.0 119.049019 18149.0 121.064651 55102.0 124.052139 3838.0 125.96151 3930.0 128.950851 50941.0 131.04921 6727.0 133.064636 6058.0 134.036224 135692.0 134.04718 5859.0 134.978607 14103.0 135.044022 627434.0 135.945099 25777.0 136.1978 2885.0 145.028442 626954.0 146.961395 31908.0 147.044128 26346.0 148.95578 4217.0 149.059738 1307821.0 152.989258 14633.0 153.955734 10459.0 158.059235 3827.0 158.962067 11971.0 159.044113 14908.0 162.031174 78904.0 163.03894 2089521.0 169.977097 3093.0 176.447021 4583.0 177.054611 4759618.0 177.66449 3807.0 186.055008 17983.0 199.992065 2960.0 335.385101 2863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111251 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoferulic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111251 SCANS=8817 61.01125 6474.0 64.603447 2766.0 66.885834 2517.0 69.650574 2727.0 73.937691 3693.0 74.341293 2791.0 79.0215 6507.0 82.746468 2898.0 89.038689 81693.0 89.044189 5136.0 91.054581 15876.0 93.033653 3788.0 101.803368 2764.0 103.054482 12738.0 104.27253 4024.0 105.070374 4721.0 106.992531 3911.0 117.033463 252333.0 119.049583 5532.0 121.064377 28301.0 125.05999 5359.0 133.064896 13662.0 134.036453 45010.0 135.034576 3279.0 135.044006 156027.0 145.028458 547102.0 147.043915 5836.0 148.405457 3084.0 149.059723 440657.0 153.054535 27017.0 157.010818 11455.0 159.042938 4589.0 162.031265 34166.0 163.03894 864595.0 166.995544 57569.0 176.445251 5159.0 177.054626 7271444.0 177.667526 4678.0 180.037415 5309.0 185.005798 63600.0 185.370392 4314.0 186.055481 13967.0 194.990509 52620.0 195.065247 72034.0 195.100876 5495.0 195.11908 6651.0 212.999191 20771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111252 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoferulic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111252 SCANS=8818 57.482189 2416.0 79.957207 2841.0 90.933472 39518.0 121.029343 3892.0 125.429604 2091.0 134.037369 439483.0 137.024261 28520.0 139.039856 9485.0 141.124435 2027.0 149.060364 12838.0 150.03244 3267.0 157.961121 2755.0 178.027161 150576.0 181.553574 2154.0 192.910828 2308.0 193.050537 70472.0 211.044174 1970.0 268.542511 2192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111253 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-6-8-16(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=FGPBTIMXKGYLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111253 SCANS=8819 63.457722 3540.0 66.736259 3301.0 78.54081 3285.0 92.368401 3620.0 104.277451 3512.0 125.995087 3195.0 131.072113 7299.0 143.370056 3870.0 190.030441 3593.0 212.081512 105261.0 213.089905 41332.0 216.060196 6512.0 230.038055 77538.0 244.053436 837904.0 257.048553 246199.0 257.079407 7024.0 262.06369 63887.0 271.06427 2809868.0 276.906799 4316.0 284.034821 4816.0 298.051819 4401.0 299.059143 9748922.0 302.024475 4009.0 388.122467 22888.0 406.132416 1084374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111254 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-6-8-16(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=FGPBTIMXKGYLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111254 SCANS=8820 51.764751 2596.0 57.975121 14290.0 65.014023 20618.0 65.998161 21112.0 68.013641 4621.0 73.95256 2877.0 78.819061 2996.0 81.141144 2711.0 87.73568 2799.0 92.025261 39767.0 93.009323 5079.0 118.653214 2827.0 131.060974 4821.0 144.045395 109206.0 155.061508 300849.0 162.274658 2837.0 162.290619 3048.0 178.033569 45837.0 197.05957 10240.0 198.067856 6194.0 209.688995 5590.0 225.078262 1106361.0 228.059769 5488.0 241.073181 6608.0 255.035141 21166.0 256.04245 365399.0 257.050446 121526.0 257.073456 3619.0 269.051178 29007.0 271.066101 65756.0 297.045502 63259.0 330.136902 63104.0 356.578644 3027.0 404.118652 1400508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111255 PEPMASS=450.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-6-8-16(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=FGPBTIMXKGYLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111255 SCANS=8821 63.627022 2538.0 65.014008 18153.0 65.998199 12043.0 92.025307 22868.0 104.289864 3771.0 136.01976 4822.0 155.061417 222160.0 163.522171 3036.0 187.047485 2786.0 193.99202 4865.0 198.06665 13005.0 209.014938 25279.0 209.830109 5811.0 224.038696 55922.0 225.078125 1026903.0 237.07756 4360.0 238.085403 2939.0 241.073288 14488.0 255.035934 4374.0 256.042389 269701.0 257.05011 66418.0 258.037933 4221.0 269.050751 23709.0 271.06604 160351.0 297.044464 93294.0 361.118896 29125.0 376.141296 240488.0 380.134583 3026.0 430.059509 20735.0 434.388794 3484.0 450.075958 47961.0 450.12439 1185748.0 468.928619 2982.0 509.440979 3162.0 625.478821 2753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111256 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-6-8-16(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=FGPBTIMXKGYLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111256 SCANS=8822 50.06229 3117.0 52.3591 2906.0 69.829803 3386.0 78.056389 3089.0 118.64016 4218.0 136.188461 4196.0 136.200043 3263.0 148.685791 3594.0 170.05751 6125.0 212.081314 4453.0 215.414276 3458.0 230.039307 6273.0 244.053421 48744.0 249.0746 51346.0 257.049164 4975.0 271.064362 143737.0 279.030273 118324.0 280.0383 138459.0 283.858917 3085.0 289.068726 14129.0 291.288116 3402.0 293.046936 12922.0 299.059113 576487.0 321.040527 74002.0 428.114288 7446727.0 430.411713 4544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111257 PEPMASS=251.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(acetylamino)phenyl]carbonylamino}acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(15)14-10-5-3-9(4-6-10)12(17)13-7-11(16)18-2/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15) INCHIAUX=TUGFYHINOTVYSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111257 SCANS=8823 59.049492 3217.0 65.039124 3472.0 73.817223 2816.0 92.049454 5775.0 98.984192 17179.0 119.037071 12413.0 120.044357 1533901.0 121.028343 481506.0 121.040268 3153.0 161.510452 4157.0 161.524124 8226.0 162.054855 8429974.0 162.588745 9295.0 186.926483 3127.0 219.012329 3958.0 219.076263 7209.0 233.093872 2944.0 251.101669 51230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111258 PEPMASS=273.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(acetylamino)phenyl]carbonylamino}acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(15)14-10-5-3-9(4-6-10)12(17)13-7-11(16)18-2/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15) INCHIAUX=TUGFYHINOTVYSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111258 SCANS=8824 59.515911 2807.0 67.631599 2517.0 73.946007 2563.0 83.98642 2425.0 93.703697 2645.0 94.614288 2434.0 97.791527 2671.0 116.061508 3349.0 132.981461 2694.0 163.19136 2723.0 194.990707 21048.0 230.066071 3535.0 238.447906 4429.0 273.084229 3792962.0 291.094818 6120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111259 PEPMASS=249.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(acetylamino)phenyl]carbonylamino}acetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(15)14-10-5-3-9(4-6-10)12(17)13-7-11(16)18-2/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15) INCHIAUX=TUGFYHINOTVYSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111259 SCANS=8825 50.497921 1979.0 68.995293 3670.0 69.519699 2453.0 92.049988 4080.0 92.381569 3346.0 112.98571 185344.0 112.994766 5982.0 131.061844 5368.0 134.061096 16172.0 136.21524 2624.0 147.056564 205173.0 148.076767 15671.0 152.977951 10104.0 154.973938 56603.0 173.072083 35077.0 175.050766 11249.0 175.586472 2461.0 180.972931 3599.0 189.067093 306152.0 205.098038 24724.0 207.076477 19685.0 217.061935 279946.0 233.058868 3904.0 249.088257 1242150.0 328.331665 2512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111260 PEPMASS=295.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(acetylamino)phenyl]carbonylamino}acetate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(15)14-10-5-3-9(4-6-10)12(17)13-7-11(16)18-2/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15) INCHIAUX=TUGFYHINOTVYSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111260 SCANS=8826 92.384949 2365.0 101.893852 2099.0 110.02179 1876.0 127.199638 2102.0 147.056763 21624.0 158.978165 3521.0 164.927399 3717.0 173.072479 4008.0 185.409546 2479.0 189.067169 31660.0 210.975235 3016.0 217.061661 25973.0 249.088226 289203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111261 PEPMASS=422.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O3S/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JWZYZUJEMRTMCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111261 SCANS=8827 52.61095 2959.0 54.634819 3113.0 56.727322 2851.0 73.960083 3586.0 76.926117 3728.0 82.78981 3616.0 92.383797 4146.0 96.224289 3320.0 117.304382 3170.0 122.925323 3561.0 147.067307 18910.0 186.092148 12473.0 190.032028 6650.0 212.081451 111944.0 213.090515 41477.0 216.05957 6358.0 223.302658 3907.0 230.038223 83157.0 238.084244 16071.0 244.053589 897848.0 257.04892 234075.0 257.079987 7979.0 262.064178 68611.0 271.064484 2642019.0 297.727203 7199.0 299.059357 9532295.0 300.399078 14533.0 404.116516 16822.0 422.00293 26649.0 422.127502 1014573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111262 PEPMASS=420.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O3S/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JWZYZUJEMRTMCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111262 SCANS=8828 57.97517 31197.0 65.014099 29221.0 65.998154 28355.0 68.013557 4397.0 75.019829 2943.0 92.025291 61724.0 93.009422 6218.0 104.312683 3288.0 146.024963 6161.0 147.054504 3726.0 155.061523 443901.0 177.996948 62261.0 179.004791 95028.0 180.996429 2966.0 182.072235 4061.0 194.028244 190313.0 197.058975 7286.0 198.067245 20182.0 209.461395 5988.0 225.078384 1593664.0 228.060471 6421.0 236.071289 4557.0 237.077591 3594.0 241.073349 26713.0 255.034164 32030.0 256.042572 533983.0 257.050476 242543.0 257.081665 7135.0 264.064453 4307.0 269.050354 41571.0 271.066345 113034.0 271.325989 3660.0 294.473694 2899.0 297.045074 112037.0 330.097443 4291.0 335.867554 4031.0 346.130707 104915.0 404.715515 3863.0 420.1138 2365441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111263 PEPMASS=444.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O3S/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JWZYZUJEMRTMCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111263 SCANS=8829 56.412449 4087.0 64.217346 3026.0 66.751518 3691.0 109.8209 3310.0 186.052795 5208.0 210.182068 5716.0 214.076797 4168.0 249.074402 88562.0 279.030426 182133.0 280.038605 214260.0 281.048553 3709.0 289.071228 29211.0 293.045715 26659.0 321.040924 137916.0 429.086517 19206.0 444.109619 9810085.0 451.104919 4473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111264 PEPMASS=841.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O3S/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JWZYZUJEMRTMCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111264 SCANS=8830 67.580276 3784.0 75.080704 3259.0 95.471046 3404.0 96.591858 3369.0 118.686852 3944.0 136.245911 4501.0 155.062225 7743.0 225.078461 57289.0 255.086868 3654.0 256.043243 15159.0 261.195099 3866.0 280.051544 3997.0 348.422058 3893.0 420.113953 169309.0 456.875427 4124.0 482.047058 3812.0 508.81134 3880.0 528.721558 4412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111265 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-formyl-2-methoxyphenyl morpholine-4-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OC(=O)N1CCOCC1 INCHI=InChI=1S/C13H15NO5/c1-17-12-8-10(9-15)2-3-11(12)19-13(16)14-4-6-18-7-5-14/h2-3,8-9H,4-7H2,1H3 INCHIAUX=BDDRVKWDFUPFJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111265 SCANS=8831 51.92572 2568.0 54.414879 2555.0 60.04491 25413.0 60.481369 2563.0 70.029137 1233716.0 72.04464 16481.0 82.437782 2950.0 113.739906 11142.0 114.054993 6576715.0 114.37159 8785.0 130.075638 2920.0 131.065674 3602.0 132.064941 7029.0 158.068527 2777.0 174.369629 3088.0 177.507645 3202.0 266.101746 385652.0 269.268585 3186.0 275.964966 3336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111266 PEPMASS=468.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthylmethyl)indolin-2-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1OC INCHI=InChI=1S/C29H25NO5/c1-34-26-15-14-20(16-27(26)35-2)25(31)17-29(33)23-12-5-6-13-24(23)30(28(29)32)18-21-10-7-9-19-8-3-4-11-22(19)21/h3-16,33H,17-18H2,1-2H3 INCHIAUX=WVPSPPUZWZTNKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111266 SCANS=8832 52.598141 2744.0 53.03878 3659.0 53.458221 2520.0 59.577221 2672.0 62.336849 3083.0 79.053909 3467.0 82.399117 2707.0 86.023193 2701.0 87.178703 2595.0 94.404877 2759.0 109.028526 3752.0 109.06456 3196.0 122.035187 3312.0 126.031631 3530.0 132.396133 2829.0 141.069748 47011.0 155.070312 3656.0 165.054474 1972071.0 181.085632 12957.0 208.150391 12249.0 235.067581 2940.0 294.112122 3148.0 450.170074 34630.0 468.180389 72324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111267 PEPMASS=490.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthylmethyl)indolin-2-o ne CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1OC INCHI=InChI=1S/C29H25NO5/c1-34-26-15-14-20(16-27(26)35-2)25(31)17-29(33)23-12-5-6-13-24(23)30(28(29)32)18-21-10-7-9-19-8-3-4-11-22(19)21/h3-16,33H,17-18H2,1-2H3 INCHIAUX=WVPSPPUZWZTNKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111267 SCANS=8833 65.168137 2351.0 83.064629 2833.0 95.239792 2663.0 103.051888 2744.0 110.355347 2652.0 156.625 2757.0 171.541626 2817.0 310.083069 627480.0 328.094757 4057.0 351.109039 17043.0 490.161499 1142994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111268 PEPMASS=530.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-[4-(phenylcarb onyl)piperazinyl]ethan-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(C(=O)c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H28ClN3O4/c1-20-25(19-28(35)32-14-16-33(17-15-32)29(36)21-6-4-3-5-7-21)26-18-24(38-2)12-13-27(26)34(20)30(37)22-8-10-23(31)11-9-22/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=HCJZFFIWRCBJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111268 SCANS=8834 51.023319 13948.0 58.473381 3106.0 61.788059 3492.0 72.974037 3508.0 75.023407 4071.0 76.17836 3442.0 86.999641 20809.0 105.033501 177517.0 110.999413 4408.0 114.994263 4123.0 129.010178 8180.0 136.23526 5272.0 138.994537 2278052.0 148.075882 3869.0 174.091339 37083.0 174.683868 3395.0 191.117508 71202.0 218.081512 3830.0 276.104736 4587.0 278.118347 5217.0 281.059723 4666.0 282.030884 15975.0 282.065674 6470.0 290.42511 3900.0 296.046753 29648.0 297.054657 56844.0 312.078003 2252504.0 329.104797 5444.0 340.073151 142344.0 374.184845 5274.0 378.207916 3406.0 390.180908 3586.0 416.104187 15849.0 435.291626 3819.0 499.933655 3885.0 530.183655 1844065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111269 PEPMASS=552.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-[4-(phenylcarb onyl)piperazinyl]ethan-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(C(=O)c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H28ClN3O4/c1-20-25(19-28(35)32-14-16-33(17-15-32)29(36)21-6-4-3-5-7-21)26-18-24(38-2)12-13-27(26)34(20)30(37)22-8-10-23(31)11-9-22/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=HCJZFFIWRCBJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111269 SCANS=8835 50.751781 3123.0 51.642391 3141.0 87.183472 3699.0 93.131508 3202.0 101.627373 3429.0 130.239059 3565.0 150.936584 3645.0 179.124893 3340.0 273.879669 3621.0 537.145081 6631.0 543.970215 3442.0 552.165588 8590482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111270 PEPMASS=574.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-[4-(phenylcarb onyl)piperazinyl]ethan-1-one CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(C(=O)c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H28ClN3O4/c1-20-25(19-28(35)32-14-16-33(17-15-32)29(36)21-6-4-3-5-7-21)26-18-24(38-2)12-13-27(26)34(20)30(37)22-8-10-23(31)11-9-22/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=HCJZFFIWRCBJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111270 SCANS=8836 54.792221 2535.0 60.547729 2460.0 62.36937 2640.0 67.149399 2675.0 73.973984 3481.0 104.313141 2938.0 154.990417 25900.0 390.185272 19273.0 554.483887 3042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111271 PEPMASS=469.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-car bolin-2-yl)]prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C29H28N2O4/c1-33-21-12-10-20(11-13-21)29-28-23(22-6-4-5-7-24(22)30-28)16-17-31(29)27(32)15-9-19-8-14-25(34-2)26(18-19)35-3/h4-15,18,29-30H,16-17H2,1-3H3/b15-9+ INCHIAUX=MMXRVDKVOINEFC-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111271 SCANS=8837 58.121929 3460.0 83.438873 3666.0 91.054283 6612.0 103.054588 6448.0 105.069763 23892.0 111.650108 4046.0 117.06958 5540.0 119.04895 9785.0 120.057671 4105.0 121.064758 771129.0 132.056915 8711.0 133.027939 6911.0 133.064819 33080.0 135.080658 9355.0 136.075745 283270.0 143.074173 5170.0 144.080719 563844.0 145.065033 50591.0 146.037262 5196.0 147.044479 8909.0 148.05188 81734.0 151.074799 28619.0 160.051819 76526.0 161.059479 32803.0 163.06311 8499.0 163.075256 555385.0 171.091553 724778.0 175.074951 5181.0 176.046265 85427.0 191.07016 11462391.0 191.754501 6647.0 209.069992 63854.0 230.096436 17128.0 231.10556 5056.0 236.106705 6103.0 247.098526 18353.0 248.688034 4983.0 250.12265 93161.0 252.114365 4721.0 262.122589 131008.0 274.122681 25054.0 277.134338 7478.0 278.13623 6946.0 279.148895 3507874.0 283.132477 159695.0 283.167236 7836.0 289.651978 4653.0 306.147522 5051.0 326.137421 22830.0 331.143616 220465.0 334.143097 57875.0 361.114899 12013.0 361.153931 676988.0 469.211578 3084250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111272 PEPMASS=513.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-car bolin-2-yl)]prop-2-en-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C29H28N2O4/c1-33-21-12-10-20(11-13-21)29-28-23(22-6-4-5-7-24(22)30-28)16-17-31(29)27(32)15-9-19-8-14-25(34-2)26(18-19)35-3/h4-15,18,29-30H,16-17H2,1-3H3/b15-9+ INCHIAUX=MMXRVDKVOINEFC-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111272 SCANS=8838 53.862549 2647.0 60.537399 2782.0 65.275253 2371.0 66.74292 2481.0 82.399002 2724.0 99.475456 2663.0 104.288849 3146.0 104.953911 3533.0 112.986237 3078.0 127.44989 2449.0 152.635971 3021.0 158.759689 2519.0 232.077896 14329.0 233.084778 128014.0 240.927994 2649.0 248.108139 62740.0 270.871613 2843.0 308.90976 3129.0 346.133331 3043.0 395.387238 2963.0 448.980621 2990.0 467.197784 389889.0 492.756836 3228.0 492.979919 4899.0 512.981812 25163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111273 PEPMASS=491.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-car bolin-2-yl)]prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C29H28N2O4/c1-33-21-12-10-20(11-13-21)29-28-23(22-6-4-5-7-24(22)30-28)16-17-31(29)27(32)15-9-19-8-14-25(34-2)26(18-19)35-3/h4-15,18,29-30H,16-17H2,1-3H3/b15-9+ INCHIAUX=MMXRVDKVOINEFC-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111273 SCANS=8839 77.471733 2992.0 83.040932 2954.0 93.798714 2842.0 136.196335 2727.0 142.597412 2925.0 209.69751 3781.0 242.078568 303329.0 256.648895 2867.0 283.105377 14712.0 491.193695 2934731.0 509.205261 4671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111274 PEPMASS=467.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-car bolin-2-yl)]prop-2-en-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C29H28N2O4/c1-33-21-12-10-20(11-13-21)29-28-23(22-6-4-5-7-24(22)30-28)16-17-31(29)27(32)15-9-19-8-14-25(34-2)26(18-19)35-3/h4-15,18,29-30H,16-17H2,1-3H3/b15-9+ INCHIAUX=MMXRVDKVOINEFC-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111274 SCANS=8840 50.2257 2874.0 57.185371 2678.0 62.257332 2583.0 73.957642 3783.0 82.401733 3585.0 84.84362 3332.0 92.385483 2922.0 104.29203 3891.0 157.981674 3653.0 175.040222 6537.0 206.083511 5809.0 232.054916 4037.0 232.076736 304390.0 233.084747 1063279.0 248.108276 785504.0 261.103699 16568.0 266.987335 5199.0 275.119141 16048.0 276.126587 12310.0 345.122284 3420.0 346.132355 18030.0 382.972015 3339.0 426.981171 4899.0 451.170471 4082.0 452.176575 5030.0 460.760376 3698.0 466.992371 49401.0 467.197937 2180957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111275 PEPMASS=378.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(Cl)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-22-14-13(15(24)19-8-18-14)21-16(22)25-7-12(23)20-11-6-4-5-10(17)9(11)2/h4-6,8H,3,7H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=LGVSMVRZTMSFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111275 SCANS=8841 58.995682 3204.0 97.390556 3089.0 99.454582 3112.0 106.8377 3227.0 132.028625 3550.0 137.045563 12241.0 147.067627 21953.0 151.061111 4045.0 154.041977 21708.0 165.034134 23882.0 175.061111 20156.0 181.017776 210736.0 185.397232 3466.0 195.012802 6513.0 195.033417 220869.0 209.012558 58412.0 209.049072 1017892.0 227.058609 5844.0 237.043884 5241106.0 250.076096 5586.0 360.06723 31665.0 368.197357 3468.0 378.078217 887342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111276 PEPMASS=376.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(Cl)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-22-14-13(15(24)19-8-18-14)21-16(22)25-7-12(23)20-11-6-4-5-10(17)9(11)2/h4-6,8H,3,7H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=LGVSMVRZTMSFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111276 SCANS=8842 51.088299 2538.0 51.629189 3094.0 56.047352 3861.0 57.975231 13374.0 82.404533 3232.0 93.045563 11042.0 104.290108 3042.0 118.661072 2796.0 135.03125 81057.0 152.028412 3594.0 163.062668 417823.0 165.022598 7351.0 165.994827 2970.0 166.044891 29544.0 167.002945 14610.0 173.046768 7144.0 176.017685 133979.0 178.073471 5025.0 179.002686 21854.0 179.015152 26172.0 179.057541 78095.0 183.913452 5175.0 184.000519 10392.0 194.026932 601782.0 194.908798 3525.0 195.03479 1082223.0 207.034821 56708.0 209.050415 239135.0 209.073196 6191.0 211.994507 283487.0 214.627716 3994.0 226.613419 3129.0 235.029709 237893.0 257.91568 4624.0 274.051025 10970.0 302.081573 215590.0 318.060333 4948.0 333.057922 21550.0 376.064453 2052787.0 390.472473 3399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111277 PEPMASS=400.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(Cl)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-22-14-13(15(24)19-8-18-14)21-16(22)25-7-12(23)20-11-6-4-5-10(17)9(11)2/h4-6,8H,3,7H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=LGVSMVRZTMSFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111277 SCANS=8843 54.055981 3250.0 84.028687 2856.0 90.025787 2826.0 92.368187 2816.0 100.740807 2820.0 187.05864 16126.0 210.968903 4169.0 218.02327 99613.0 235.991211 3468.0 259.026428 28149.0 279.352448 3357.0 381.707367 3209.0 399.552063 23336.0 400.060242 5027823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111278 PEPMASS=753.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(Cl)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-22-14-13(15(24)19-8-18-14)21-16(22)25-7-12(23)20-11-6-4-5-10(17)9(11)2/h4-6,8H,3,7H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=LGVSMVRZTMSFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111278 SCANS=8844 57.379372 2601.0 65.173866 2732.0 66.50396 2931.0 73.180641 2664.0 73.956947 3496.0 74.608078 2814.0 75.384903 3172.0 78.362953 3158.0 96.599663 4256.0 104.291763 4438.0 118.651909 3474.0 125.573624 2864.0 134.694473 3142.0 136.218781 5330.0 163.062714 17983.0 176.017609 4205.0 179.439621 4291.0 181.017258 3323.0 184.544891 3834.0 194.026993 19106.0 195.03479 37756.0 211.993362 3990.0 235.028717 3947.0 302.081055 6581.0 376.06424 197674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111279 PEPMASS=466.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-fluorophenyl)methyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol -3-yl}acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCc1ccccc1F)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C26H21ClFNO4/c1-16-21(14-25(30)33-15-18-5-3-4-6-23(18)28)22-13-20(32-2)11-12-24(22)29(16)26(31)17-7-9-19(27)10-8-17/h3-13H,14-15H2,1-2H3 INCHIAUX=SQNZCGJOVDFXQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111279 SCANS=8845 50.015671 5676.0 51.02351 23156.0 60.98428 4005.0 75.023239 6542.0 79.018143 6245.0 83.029488 16348.0 86.999962 51293.0 109.044891 1514969.0 110.999832 8896.0 123.023598 5219.0 129.010071 14272.0 138.571701 4337.0 138.994553 5923822.0 139.997894 49358.0 142.831085 3414.0 150.07164 5236.0 172.078094 3855.0 173.083786 23318.0 186.09137 32772.0 201.077515 28973.0 210.142059 4367.0 251.111298 4018.0 253.089355 6129.0 266.097321 16471.0 267.105164 8611.0 268.112915 102853.0 282.128632 1374184.0 296.046844 5576.0 297.051819 4117.0 310.062927 6400.0 310.123322 199492.0 310.164246 7689.0 312.077972 101051.0 313.082397 38678.0 328.133453 15979.0 356.068756 16641.0 357.075989 60419.0 370.085602 14976.0 420.115448 46759.0 449.0448 3960.0 466.121246 2844487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111280 PEPMASS=488.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-fluorophenyl)methyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol -3-yl}acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCc1ccccc1F)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C26H21ClFNO4/c1-16-21(14-25(30)33-15-18-5-3-4-6-23(18)28)22-13-20(32-2)11-12-24(22)29(16)26(31)17-7-9-19(27)10-8-17/h3-13H,14-15H2,1-2H3 INCHIAUX=SQNZCGJOVDFXQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111280 SCANS=8846 55.122181 2949.0 58.429611 2702.0 65.631622 2649.0 73.938828 3466.0 92.36396 4198.0 109.044853 183878.0 110.048439 27681.0 138.9944 4687.0 140.991577 12112.0 151.659607 2698.0 152.732208 2663.0 224.407578 2891.0 291.519684 3063.0 487.596954 35690.0 488.103729 2589183.0 488.596161 15247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111281 PEPMASS=422.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,3-dichlorophenyl)azamethylene]-5-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-y l))methylene]-1,3-thiazolidin-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3cccc(Cl)c3Cl)N=C2O)cc2c1OCO2 INCHI=InChI=1S/C18H12Cl2N2O4S/c1-24-12-5-9(6-13-16(12)26-8-25-13)7-14-17(23)22-18(27-14)21-11-4-2-3-10(19)15(11)20/h2-7H,8H2,1H3,(H,21,22,23)/b14-7+ INCHIAUX=DQBIKQQAYUZUQR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111281 SCANS=8847 53.059509 2888.0 68.31208 3575.0 75.80397 2971.0 107.048798 27069.0 109.010521 8596.0 123.026031 43201.0 133.027817 4520.0 135.043655 17848.0 135.998352 4173.0 136.214325 4058.0 138.994293 17411.0 149.005508 22435.0 151.021088 356388.0 152.013428 7049.0 152.238297 3475.0 153.037354 5519.0 159.97113 15260.0 161.023605 7423.0 161.986694 5306.0 162.054535 7665.0 163.038681 7472.0 165.054489 273133.0 166.008118 8412.0 175.038635 6246.0 176.015854 6191.0 176.046524 53272.0 177.000809 16716.0 178.008362 4722.0 179.015869 711607.0 181.031433 14632.0 186.982162 159620.0 187.966599 17218.0 189.017746 69275.0 190.049637 17483.0 194.003036 240573.0 194.026001 15771.0 201.041107 3799.0 203.033875 32226.0 203.944687 3706.0 204.011749 25080.0 204.995697 7611.0 205.03653 14554.0 206.003372 32406.0 206.023392 6426.0 207.010727 223336.0 208.018097 12349.0 209.026413 981973.0 209.934036 6499.0 212.961502 65586.0 218.99649 5049.0 220.060577 13407.0 221.014236 8690.0 221.998215 74228.0 222.021881 13706.0 232.006119 43281.0 234.02124 18277.0 235.005493 119456.0 235.028351 4679.0 236.037048 14181.0 237.021149 143646.0 262.01709 29514.0 272.964172 7905.0 331.004547 4703.0 349.967896 16637.0 364.993011 31736.0 365.975464 25760.0 373.004211 83079.0 382.045837 7749.0 387.077423 5489.0 391.054047 4624.0 407.973633 33688.0 420.746155 6800.0 422.99588 8537098.0 425.264252 8069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111282 PEPMASS=420.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,3-dichlorophenyl)azamethylene]-5-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-y l))methylene]-1,3-thiazolidin-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3cccc(Cl)c3Cl)N=C2O)cc2c1OCO2 INCHI=InChI=1S/C18H12Cl2N2O4S/c1-24-12-5-9(6-13-16(12)26-8-25-13)7-14-17(23)22-18(27-14)21-11-4-2-3-10(19)15(11)20/h2-7H,8H2,1H3,(H,21,22,23)/b14-7+ INCHIAUX=DQBIKQQAYUZUQR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111282 SCANS=8848 57.975079 23670.0 66.754173 3652.0 73.965553 4150.0 92.392883 3391.0 126.810966 3077.0 136.232346 3247.0 148.956772 20957.0 148.991257 13950.0 184.967773 1954116.0 186.981949 3216.0 188.447739 2640.0 192.990402 3004.0 207.419739 3029.0 211.301102 2837.0 211.321716 3696.0 216.943817 5285.0 266.747284 3031.0 284.931488 24987.0 304.983765 3808.0 316.982422 3976.0 352.85318 3667.0 352.919159 5956.0 354.977631 19867.0 360.974121 4294.0 380.984344 3104.0 420.98175 1117996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111283 PEPMASS=444.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,3-dichlorophenyl)azamethylene]-5-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-y l))methylene]-1,3-thiazolidin-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3cccc(Cl)c3Cl)N=C2O)cc2c1OCO2 INCHI=InChI=1S/C18H12Cl2N2O4S/c1-24-12-5-9(6-13-16(12)26-8-25-13)7-14-17(23)22-18(27-14)21-11-4-2-3-10(19)15(11)20/h2-7H,8H2,1H3,(H,21,22,23)/b14-7+ INCHIAUX=DQBIKQQAYUZUQR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111283 SCANS=8849 51.79174 2417.0 54.31781 2512.0 64.935257 2417.0 89.291924 2531.0 136.21582 3025.0 194.062103 2670.0 203.468002 2534.0 313.558044 2788.0 444.977814 1520955.0 462.991699 6384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111284 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-indol-3-yl-N-[2-(4-methoxyphenyl)-isopropyl]-2-oxoacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H20N2O3/c1-13(11-14-7-9-15(25-2)10-8-14)22-20(24)19(23)17-12-21-18-6-4-3-5-16(17)18/h3-10,12-13,21H,11H2,1-2H3,(H,22,24) INCHIAUX=DDSGNUIFEUHDGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111284 SCANS=8850 63.89732 2932.0 65.038872 3542.0 70.111099 3493.0 82.392548 3512.0 86.828583 3238.0 91.054153 29806.0 91.060158 3090.0 92.370193 3314.0 93.060997 3185.0 93.069893 15997.0 95.578888 3487.0 97.201889 3114.0 109.064789 15931.0 116.049797 3070.0 117.069473 7117.0 118.055794 5113.0 118.065063 83387.0 121.064743 1502136.0 134.072784 13709.0 143.597641 3891.0 144.044342 3538479.0 144.492889 5355.0 148.626312 5816.0 149.096008 5410856.0 149.568161 7682.0 165.265991 3403.0 166.122528 426508.0 189.065887 16210.0 192.1017 72646.0 217.205246 3670.0 293.584778 3430.0 309.158936 62917.0 337.154144 409547.0 346.18277 3528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111285 PEPMASS=335.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-indol-3-yl-N-[2-(4-methoxyphenyl)-isopropyl]-2-oxoacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H20N2O3/c1-13(11-14-7-9-15(25-2)10-8-14)22-20(24)19(23)17-12-21-18-6-4-3-5-16(17)18/h3-10,12-13,21H,11H2,1-2H3,(H,22,24) INCHIAUX=DDSGNUIFEUHDGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111285 SCANS=8851 61.84111 2322.0 87.614578 2595.0 90.501099 2390.0 99.901337 2414.0 116.050636 1036047.0 119.81266 2676.0 144.045258 4931.0 202.735779 2574.0 213.065979 4222.0 215.525345 2967.0 253.34726 3061.0 266.984497 3769.0 294.981537 6164.0 314.987762 15772.0 333.540314 2535.0 334.988373 30761.0 335.140259 1732070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111286 PEPMASS=359.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-indol-3-yl-N-[2-(4-methoxyphenyl)-isopropyl]-2-oxoacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H20N2O3/c1-13(11-14-7-9-15(25-2)10-8-14)22-20(24)19(23)17-12-21-18-6-4-3-5-16(17)18/h3-10,12-13,21H,11H2,1-2H3,(H,22,24) INCHIAUX=DDSGNUIFEUHDGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111286 SCANS=8852 53.567059 2384.0 78.931343 2371.0 79.724503 2640.0 85.794144 2510.0 103.454437 2703.0 109.003128 2656.0 110.191132 2768.0 131.3703 2458.0 167.793304 2556.0 316.547455 2980.0 359.136017 3129547.0 360.904144 3437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111287 PEPMASS=371.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-indol-3-yl-N-[2-(4-methoxyphenyl)-isopropyl]-2-oxoacetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H20N2O3/c1-13(11-14-7-9-15(25-2)10-8-14)22-20(24)19(23)17-12-21-18-6-4-3-5-16(17)18/h3-10,12-13,21H,11H2,1-2H3,(H,22,24) INCHIAUX=DDSGNUIFEUHDGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111287 SCANS=8853 57.011909 2126.0 57.350849 2189.0 57.62085 2483.0 70.380257 2129.0 75.759369 2045.0 82.402687 3096.0 87.241623 2274.0 88.091309 1993.0 116.050232 23584.0 126.185959 2350.0 136.218109 2533.0 144.147873 2755.0 151.000092 2211.0 166.92395 4125.0 211.82991 2329.0 245.983444 2458.0 264.83609 2451.0 266.986481 4930.0 286.990234 3519.0 304.982666 29842.0 330.982025 3732.0 335.139954 122741.0 350.987976 4612.0 370.972992 56622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111288 PEPMASS=370.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=NC1CCCC1 INCHI=InChI=1S/C18H19N5O2S/c24-14(21-12-6-4-5-7-12)10-26-18-22-15-16(19-11-20-17(15)25)23(18)13-8-2-1-3-9-13/h1-3,8-9,11-12H,4-7,10H2,(H,21,24)(H,19,20,25) INCHIAUX=VWMLCJAKAZDJBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111288 SCANS=8854 69.070297 5048.0 82.386978 5368.0 84.828041 2941.0 90.001167 3446.0 91.131973 3544.0 92.366241 3639.0 198.066376 18739.0 199.073608 14493.0 216.022949 21637.0 230.038193 255679.0 243.033432 89860.0 244.04071 43107.0 248.048676 28523.0 257.04892 1434906.0 283.80307 4566.0 284.05957 68832.0 285.043793 6431305.0 286.293579 5070.0 370.132782 1775113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111289 PEPMASS=368.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=NC1CCCC1 INCHI=InChI=1S/C18H19N5O2S/c24-14(21-12-6-4-5-7-12)10-26-18-22-15-16(19-11-20-17(15)25)23(18)13-8-2-1-3-9-13/h1-3,8-9,11-12H,4-7,10H2,(H,21,24)(H,19,20,25) INCHIAUX=VWMLCJAKAZDJBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111289 SCANS=8855 57.975052 10934.0 65.014297 20372.0 65.998062 24468.0 66.747612 3745.0 68.01358 5448.0 70.00647 2696.0 71.888222 2687.0 81.939621 2807.0 93.009277 3870.0 138.000549 2564.0 139.747147 2599.0 141.04567 308496.0 168.056244 3207.0 179.593033 2680.0 184.051575 13353.0 211.062393 1466263.0 214.045105 6306.0 227.056808 4974.0 241.019165 23197.0 242.026642 523002.0 243.034973 30261.0 255.034546 25389.0 257.050262 48101.0 283.028839 61947.0 294.136475 4568.0 298.103027 4641.0 325.110779 4299.0 368.118713 1760534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111290 PEPMASS=392.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=NC1CCCC1 INCHI=InChI=1S/C18H19N5O2S/c24-14(21-12-6-4-5-7-12)10-26-18-22-15-16(19-11-20-17(15)25)23(18)13-8-2-1-3-9-13/h1-3,8-9,11-12H,4-7,10H2,(H,21,24)(H,19,20,25) INCHIAUX=VWMLCJAKAZDJBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111290 SCANS=8856 59.639599 2822.0 72.494186 2771.0 79.483177 2789.0 79.954132 2666.0 92.366539 4269.0 93.89315 2759.0 97.779907 2753.0 118.635513 4164.0 129.279587 3117.0 142.344482 2923.0 142.671661 2964.0 147.529617 3002.0 177.955811 3297.0 180.04512 17119.0 185.375122 2919.0 235.057922 37108.0 265.015228 31559.0 266.022827 85391.0 269.670563 3061.0 279.03006 4397.0 287.142303 3440.0 307.025269 88999.0 324.05368 6499.0 390.106201 4051.0 392.114716 6045888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111291 PEPMASS=165.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1s,4r)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(C(=O)O)C(=O)C2 INCHI=InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1 INCHIAUX=WDODWBQJVMBHCO-LDWIPMOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111291 SCANS=8857 52.33506 3135.0 53.0392 4413.0 55.018341 32509.0 55.054661 25012.0 56.965302 19418.0 57.034069 3917.0 57.070301 5543.0 58.531021 3415.0 59.049568 91164.0 63.966381 2725.0 65.038963 19063.0 66.744614 3871.0 67.054626 1026140.0 69.033813 112922.0 69.037712 6010.0 69.070236 247456.0 71.013222 26654.0 71.049141 5164.0 77.038719 6401.0 79.054443 147960.0 81.033707 627321.0 81.070122 250800.0 83.012947 3591.0 83.049332 18195.0 83.08596 25818.0 91.054314 156432.0 93.069962 796643.0 95.012932 17270.0 95.049217 237837.0 95.085587 3009281.0 97.028381 150755.0 97.06472 133712.0 97.101097 48871.0 104.288834 4556.0 105.069839 181594.0 107.049004 21176.0 107.085442 218446.0 109.028389 70253.0 109.064743 411265.0 109.101151 2453311.0 110.535843 3338.0 111.043709 7479.0 112.0345 3207.0 117.069748 18090.0 119.085426 558829.0 121.06469 563630.0 121.101028 97412.0 121.110229 4903.0 122.072304 3818.0 123.044373 87153.0 123.08033 2560381.0 127.038651 37667.0 127.075317 30182.0 129.069733 7316.0 135.080383 5285.0 137.096024 1101996.0 141.054581 7309.0 147.080322 174950.0 154.074112 5389.0 165.090897 1954430.0 183.101379 788480.0 209.046524 3321.0 220.989716 3376.0 222.062363 6215.0 291.47049 4001.0 293.002716 3327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111292 PEPMASS=205.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1s,4r)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(C(=O)O)C(=O)C2 INCHI=InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1 INCHIAUX=WDODWBQJVMBHCO-LDWIPMOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111292 SCANS=8858 82.672623 2470.0 92.380211 2711.0 104.290916 3366.0 145.101822 4124.0 149.022781 12099.0 162.36554 3623.0 165.117371 2871.0 205.083313 6128818.0 223.093872 36035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111293 PEPMASS=181.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1s,4r)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(C(=O)O)C(=O)C2 INCHI=InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1 INCHIAUX=WDODWBQJVMBHCO-LDWIPMOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111293 SCANS=8859 68.995407 13980.0 82.414543 3532.0 86.986252 17266.0 92.404869 2421.0 92.993629 38794.0 112.985527 80868.0 118.676231 2501.0 119.086273 11935.0 123.516037 2473.0 125.971161 2071.0 130.18158 2158.0 135.008667 2587.0 136.983475 161323.0 137.097122 313509.0 152.917023 2171.0 153.055908 8334.0 154.43158 2213.0 164.656525 2138.0 180.973724 41274.0 181.086899 429960.0 208.440353 13436.0 227.830658 2616.0 246.657349 2722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111294 PEPMASS=433.874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-tyrosine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(O)c(I)c1)C(=O)O INCHI=InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 INCHIAUX=NYPYHUZRZVSYKL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111294 SCANS=8860 58.06287 94160.0 65.374107 96981.0 72.31633 92090.0 82.407784 111761.0 104.293716 132104.0 107.049049 446184.0 117.057709 116866.0 133.05217 660261.0 134.060257 1177723.0 136.22522 141629.0 219.937744 1561941.0 232.944519 236889.0 233.953308 1869338.0 243.937103 1020094.0 243.960968 114431.0 245.954849 143428.0 246.925278 142665.0 247.932434 406654.0 259.956482 921495.0 260.964386 12804508.0 261.948578 808369.0 271.932587 1530806.0 288.935394 556885.0 289.943115 12526284.0 334.644714 101212.0 370.842163 1074031.0 374.8367 3715345.0 387.868561 46656224.0 398.836761 627452.0 416.847229 15477426.0 433.873901 47665004.0 441.952637 104159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111295 PEPMASS=431.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-tyrosine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(O)c(I)c1)C(=O)O INCHI=InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 INCHIAUX=NYPYHUZRZVSYKL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111295 SCANS=8861 51.498138 33776.0 51.964279 30003.0 60.553951 32578.0 60.70755 34301.0 63.193169 38538.0 68.487663 33741.0 73.973747 37913.0 82.418877 37127.0 118.686539 52319.0 120.96241 38187.0 126.905083 19625584.0 128.166901 40523.0 158.015671 42247.0 186.45256 41820.0 191.333664 38541.0 211.33989 77363.0 244.946304 520868.0 250.526169 36049.0 259.957916 2111934.0 344.828613 317740.0 357.835388 214524.0 370.843414 2201005.0 389.827179 317956.0 414.831573 134258.0 431.860168 20085602.0 457.767303 39896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111296 PEPMASS=411.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-[4-(2-methoxyphenyl)piperazinyl]ethan-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1CCN(C(=O)CSc2nc(O)c3ccccc3n2)CC1 INCHI=InChI=1S/C21H22N4O3S/c1-28-18-9-5-4-8-17(18)24-10-12-25(13-11-24)19(26)14-29-21-22-16-7-3-2-6-15(16)20(27)23-21/h2-9H,10-14H2,1H3,(H,22,23,27) INCHIAUX=QTUKEHGCYIIQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111296 SCANS=8862 70.065536 4753.0 82.389168 3758.0 85.786827 3161.0 87.852089 3361.0 92.366364 2904.0 93.744904 2974.0 105.896843 2778.0 118.065102 18116.0 118.638092 3109.0 120.044861 3351.0 121.05265 3240.0 123.017769 3323.0 132.044388 317473.0 136.075485 4745.0 148.07579 6782.0 150.054916 64391.0 150.091293 169052.0 176.10704 3626.0 190.110565 6751.0 191.027313 308800.0 191.118149 12277.0 193.133499 3419122.0 212.09819 3411.0 219.022156 1777226.0 272.255371 3486.0 411.147858 903305.0 420.203094 3504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111297 PEPMASS=206.078 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-[4-(2-methoxyphenyl)piperazinyl]ethan-1-one CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1CCN(C(=O)CSc2nc(O)c3ccccc3n2)CC1 INCHI=InChI=1S/C21H22N4O3S/c1-28-18-9-5-4-8-17(18)24-10-12-25(13-11-24)19(26)14-29-21-22-16-7-3-2-6-15(16)20(27)23-21/h2-9H,10-14H2,1H3,(H,22,23,27) INCHIAUX=QTUKEHGCYIIQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111297 SCANS=8863 56.965271 4983.0 58.899872 2620.0 61.66188 2554.0 64.396622 2613.0 66.73278 3166.0 70.065437 16159.0 71.073372 3115.0 78.302834 2595.0 82.029556 2818.0 83.073128 3750.0 88.021637 12140.0 94.06517 4799.0 96.004242 2643.0 97.991226 12764.0 98.060349 3568.0 99.059914 2551.0 100.527847 2633.0 106.004539 2989.0 109.05246 3990.0 110.060204 35612.0 112.075737 10800.0 116.001328 4507.0 116.052788 70314.0 117.057587 5663.0 118.064949 28699.0 119.036591 3186.0 119.073914 3835.0 120.044357 68023.0 121.052094 14559.0 122.060341 4424.0 123.067757 29167.0 124.075844 34471.0 130.031876 2844.0 132.044388 485088.0 133.052322 25066.0 134.059937 20832.0 135.067978 5287.0 136.075546 48686.0 144.047653 3720.0 144.543701 51305.0 145.039246 50469.0 145.551651 3544.0 147.055374 14472.0 147.06752 3955.0 148.075745 58510.0 149.083588 27150.0 150.054977 137331.0 150.091293 269631.0 151.057907 4235.0 151.094727 13633.0 160.062576 4784.0 160.076202 9766.0 160.09996 5775.0 162.001144 20840.0 162.091644 16841.0 163.049774 2768.0 176.107666 25959.0 176.12291 3229.0 178.019592 128584.0 178.034576 4459.0 179.027084 90328.0 182.954956 4164.0 188.069214 3370.0 190.111496 8819.0 191.027267 398113.0 191.117523 36905.0 192.033264 19936.0 192.125031 6406.0 193.133469 1783755.0 194.136902 109965.0 200.964981 2966.0 205.133759 2699.0 206.07811 330024.0 206.579391 39680.0 217.134506 11568.0 219.022141 1280584.0 220.025253 78501.0 224.073715 6556.0 267.116119 25298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111298 PEPMASS=409.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-[4-(2-methoxyphenyl)piperazinyl]ethan-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1CCN(C(=O)CSc2nc(O)c3ccccc3n2)CC1 INCHI=InChI=1S/C21H22N4O3S/c1-28-18-9-5-4-8-17(18)24-10-12-25(13-11-24)19(26)14-29-21-22-16-7-3-2-6-15(16)20(27)23-21/h2-9H,10-14H2,1H3,(H,22,23,27) INCHIAUX=QTUKEHGCYIIQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111298 SCANS=8864 57.975349 3387.0 74.489922 2633.0 78.745087 2651.0 104.291687 3631.0 129.327103 2751.0 145.040588 31994.0 177.012589 3818.0 185.035309 5887.0 189.013016 201439.0 190.021057 59687.0 205.007996 2825.0 217.007858 949466.0 220.643585 3156.0 229.2733 2897.0 231.023651 3808.0 234.589828 2943.0 304.982483 27383.0 324.989075 13495.0 345.517242 2710.0 365.982513 3039.0 409.134277 1180543.0 437.986542 3071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111299 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-3-10-5-4-6-11(7-10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CSUYWGYADBZRLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111299 SCANS=8865 59.613441 3256.0 77.618179 3034.0 92.374611 3909.0 106.065048 24018.0 112.490303 3381.0 115.357559 3153.0 130.065536 15428.0 134.060089 37827.0 134.096695 34379.0 145.088486 36202.0 149.045547 13380.0 151.061478 20792.0 159.066116 6802.0 160.075943 4789.0 162.091095 5172.0 163.061752 4538.0 181.017685 348562.0 183.033859 5674.0 195.033447 1593530.0 213.043976 19875.0 222.169891 7328.0 223.028259 8813964.0 223.891876 7442.0 236.060165 18069.0 252.172318 3289.0 297.063995 4331.0 326.105896 46247.0 344.117126 695542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111300 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-3-10-5-4-6-11(7-10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CSUYWGYADBZRLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111300 SCANS=8866 53.242229 2314.0 61.13887 2318.0 69.04644 2257.0 73.963943 2531.0 92.391647 2952.0 115.336433 2208.0 124.686508 2119.0 140.469681 2151.0 147.757858 2478.0 149.046738 143963.0 152.028412 3503.0 158.060989 26207.0 176.206741 2128.0 180.011047 176005.0 181.01915 64437.0 192.048752 18540.0 193.018692 5923.0 195.034576 36069.0 221.014526 29128.0 268.119904 32101.0 342.102844 313074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111301 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-3-10-5-4-6-11(7-10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CSUYWGYADBZRLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111301 SCANS=8867 50.512909 3391.0 56.463242 3082.0 81.685822 3150.0 93.642197 3330.0 108.983971 2824.0 173.042969 19817.0 184.073273 3459.0 204.007248 117869.0 213.037262 5142.0 217.015091 6301.0 245.010056 67210.0 364.47818 3334.0 366.098907 5405709.0 367.920197 3763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111302 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-3-10-5-4-6-11(7-10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CSUYWGYADBZRLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111302 SCANS=8868 90.037857 2796.0 104.303787 3265.0 140.910568 2700.0 149.046967 14983.0 180.01149 18854.0 181.017975 3132.0 235.958099 2986.0 280.888306 3220.0 329.649994 2932.0 334.627716 3643.0 342.055969 4021.0 342.1026 103698.0 354.580383 2959.0 515.787048 2741.0 604.65509 4415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111303 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,4-dihydroxybenzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)cc1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111303 SCANS=8869 50.165699 3655.0 56.043831 3612.0 56.967731 3648.0 58.991249 5509.0 64.998543 30031.0 65.002197 3837.0 65.039368 2005625.0 67.018646 865402.0 68.995712 22212.0 73.94558 3855.0 80.557922 3582.0 92.365646 5553.0 97.847237 3655.0 104.274529 3800.0 108.021652 4167.0 108.731148 5828.0 108.989067 115200.0 109.029533 9575575.0 109.329582 3353.0 112.98568 39659.0 131.78508 4511.0 135.008896 5697.0 153.019302 8741935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111304 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,4-dihydroxybenzoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)cc1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111304 SCANS=8870 51.940479 9959.0 55.018929 2152.0 56.96545 3765.0 58.961231 3627.0 67.935158 10172.0 69.46743 2335.0 70.64283 3001.0 72.937477 439438.0 73.076317 4237.0 74.319366 2299.0 75.707062 2175.0 76.568001 2883.0 81.033897 3069.0 81.126038 2491.0 83.930077 15790.0 84.9375 2912.0 89.097443 2445.0 90.947823 172840.0 102.947968 4181.0 104.274742 3148.0 108.958313 22490.0 109.10144 2460.0 111.044052 5321.0 113.963707 1190366.0 117.935219 3749.0 118.943161 16389.0 119.950897 11019.0 124.935631 3090.0 131.950806 13833.0 131.974289 466604.0 137.023392 1710852.0 140.951019 9476.0 149.961792 12639.0 149.984131 3268.0 154.907761 5268.0 154.947159 4554.0 154.990921 29415.0 155.033875 550041.0 155.154266 29945.0 296.889435 2725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111305 PEPMASS=373.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]th iophene-3-carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC INCHI=InChI=1S/C19H22N2O4S/c1-24-13-9-8-11(10-14(13)25-2)18(23)21-19-16(17(20)22)12-6-4-3-5-7-15(12)26-19/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23) INCHIAUX=OBTRHSACGAHRDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111305 SCANS=8871 67.737396 2193.0 69.025307 2668.0 82.404938 3098.0 103.487778 2553.0 130.483917 2641.0 136.220123 2539.0 139.058945 5422.0 139.718765 2325.0 146.961349 15324.0 158.061707 4682.0 164.054504 3518.0 165.062149 15436.0 166.069855 30144.0 174.080261 22854.0 174.956009 54229.0 180.009857 2767.0 180.06691 51971.0 180.989578 4999.0 192.049011 268703.0 192.989532 2927.0 197.027527 3918.0 208.067719 65965.0 227.375168 2546.0 242.986923 17266.0 266.987854 13952.0 304.914185 80589.0 304.981415 4178.0 308.978668 3895.0 325.067596 4965.0 328.984344 3906.0 330.115723 5935.0 332.979004 11272.0 340.088684 5883.0 343.07486 29119.0 352.983948 16970.0 355.112915 34419.0 358.100128 26051.0 372.989471 30583.0 373.122925 1540154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111306 PEPMASS=397.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]th iophene-3-carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC INCHI=InChI=1S/C19H22N2O4S/c1-24-13-9-8-11(10-14(13)25-2)18(23)21-19-16(17(20)22)12-6-4-3-5-7-15(12)26-19/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23) INCHIAUX=OBTRHSACGAHRDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111306 SCANS=8872 53.994499 3002.0 56.42947 2896.0 66.738449 2877.0 77.966957 2760.0 92.366783 2897.0 92.373558 3407.0 93.237297 2796.0 285.889343 3301.0 382.095215 5377.0 396.347595 4118.0 397.118958 3431982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111307 PEPMASS=375.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]th iophene-3-carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC INCHI=InChI=1S/C19H22N2O4S/c1-24-13-9-8-11(10-14(13)25-2)18(23)21-19-16(17(20)22)12-6-4-3-5-7-15(12)26-19/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23) INCHIAUX=OBTRHSACGAHRDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111307 SCANS=8873 54.5895 2943.0 55.138161 2957.0 66.29998 2862.0 69.94355 3147.0 73.95166 3234.0 98.036369 3111.0 152.264236 2727.0 165.054626 1391508.0 166.057587 21103.0 173.648483 2906.0 194.061722 3059.0 211.012283 4861.0 220.042847 35383.0 358.110352 2675698.0 375.135437 45798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111308 PEPMASS=406.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(8-bromo-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-(4-methylphenyl )acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C16H16BrN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23) INCHIAUX=CXTSCMYUBIAVHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111308 SCANS=8874 66.747917 3063.0 77.342369 3497.0 81.044807 20086.0 91.054329 4405.0 93.07019 42359.0 103.054512 4625.0 105.070198 25078.0 108.0737 4341.0 108.080872 63997.0 109.033157 3023.0 109.039902 50779.0 118.064827 5973.0 120.08094 437440.0 127.049652 19916.0 133.052231 7567.0 148.075851 114383.0 157.985199 3743.0 175.086288 4676.0 185.966843 23299.0 192.063782 5834.0 201.961395 35715.0 209.066895 75388.0 212.265823 3986.0 213.961212 295580.0 231.971634 32722.0 238.761047 4314.0 241.108765 7095.0 258.982819 211538.0 269.103241 4946.0 270.982513 654306.0 283.107971 14288.0 288.993195 2827727.0 298.131439 26584.0 298.977478 1878658.0 312.006592 5182.0 326.124603 89549.0 387.983154 7780.0 388.04068 236806.0 406.051056 3755461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111309 PEPMASS=428.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(8-bromo-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-(4-methylphenyl )acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C16H16BrN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23) INCHIAUX=CXTSCMYUBIAVHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111309 SCANS=8875 52.59898 2745.0 60.5369 2415.0 63.802158 3570.0 67.254723 3182.0 82.39827 4171.0 90.697563 2521.0 92.376717 3402.0 104.285217 3447.0 118.653603 3454.0 179.625031 3211.0 210.375519 4484.0 271.736938 3305.0 288.993134 4010.0 366.798462 3153.0 383.780945 2712.0 389.784454 2884.0 428.033142 3120639.0 446.043823 9910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111310 PEPMASS=440.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(8-bromo-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-(4-methylphenyl )acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C16H16BrN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23) INCHIAUX=CXTSCMYUBIAVHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111310 SCANS=8876 61.922428 2382.0 66.425507 2325.0 73.968559 3994.0 78.918709 281098.0 82.412918 3086.0 124.083412 2198.0 235.926239 13522.0 273.971924 2894.0 347.704987 2701.0 357.510742 2598.0 440.011871 10462.0 480.089508 2895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111311 PEPMASS=450.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(8-bromo-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-(4-methylphenyl )acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C16H16BrN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23) INCHIAUX=CXTSCMYUBIAVHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111311 SCANS=8877 54.310581 2722.0 63.978291 2375.0 64.852562 2312.0 78.918694 106855.0 150.334534 2305.0 202.322922 3158.0 214.547562 2491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111312 PEPMASS=368.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-hydroxy-2-[(2-naphthylsulfonyl)amino]-3-phenylpropanoate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(O)c1ccccc1 INCHI=InChI=1S/C20H19NO5S/c1-26-20(23)18(19(22)15-8-3-2-4-9-15)21-27(24,25)17-12-11-14-7-5-6-10-16(14)13-17/h2-13,18-19,21-22H,1H3 INCHIAUX=OUDDLDSJJYPMJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111312 SCANS=8878 52.404308 2901.0 57.369041 2393.0 77.989143 2653.0 91.054359 5398.0 103.054153 348946.0 104.049118 5788.0 105.033478 94366.0 106.065018 95255.0 116.049538 46219.0 117.057327 44846.0 117.069923 3918.0 118.064957 50760.0 121.065933 3466.0 127.055069 12656.0 128.061966 4140.0 131.049026 20072.0 135.08049 12044.0 137.00528 3405.0 143.049301 3593.0 144.044235 5958.0 145.052048 20501.0 145.064545 185188.0 147.026169 17604.0 155.060272 225186.0 159.02626 29191.0 159.114868 2886.0 165.766998 3408.0 166.065674 6381.0 167.072266 2769.0 175.020981 103135.0 177.078232 371516.0 186.036789 6612.0 187.020813 20046.0 191.015869 452078.0 192.065445 3782.0 203.015488 13405.0 215.08432 3168.0 216.09285 4697.0 217.100983 84361.0 218.026413 38262.0 223.042267 4025.0 230.025223 3525.0 243.103714 245113.0 244.111649 239770.0 247.056854 4058.0 250.053207 71371.0 259.09845 15965.0 260.105957 11691.0 262.068207 55525.0 263.05191 34153.0 290.063812 49411.0 308.073364 2372568.0 322.089752 57617.0 336.068237 148425.0 368.094391 620815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111313 PEPMASS=408.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-hydroxy-2-[(2-naphthylsulfonyl)amino]-3-phenylpropanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(O)c1ccccc1 INCHI=InChI=1S/C20H19NO5S/c1-26-20(23)18(19(22)15-8-3-2-4-9-15)21-27(24,25)17-12-11-14-7-5-6-10-16(14)13-17/h2-13,18-19,21-22H,1H3 INCHIAUX=OUDDLDSJJYPMJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111313 SCANS=8879 78.434868 3349.0 80.869743 3506.0 87.33744 2869.0 110.021294 96192.0 124.150017 3018.0 202.726715 3507.0 215.013626 91676.0 270.020966 5243.0 287.929382 2986.0 302.044952 5583.0 341.190033 3073.0 405.966766 4517.0 408.087097 6535250.0 410.223755 4184.0 426.094574 13444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111314 PEPMASS=384.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 3-hydroxy-2-[(2-naphthylsulfonyl)amino]-3-phenylpropanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(O)c1ccccc1 INCHI=InChI=1S/C20H19NO5S/c1-26-20(23)18(19(22)15-8-3-2-4-9-15)21-27(24,25)17-12-11-14-7-5-6-10-16(14)13-17/h2-13,18-19,21-22H,1H3 INCHIAUX=OUDDLDSJJYPMJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111314 SCANS=8880 58.098671 2170.0 67.075394 2281.0 68.223534 2403.0 72.172447 2440.0 73.982063 3113.0 77.234543 2460.0 82.427269 2351.0 107.896111 2492.0 133.529205 2425.0 143.050446 25659.0 191.017441 881450.0 206.96431 2333.0 208.503799 2407.0 215.455002 2358.0 383.994202 2735.0 384.168701 2927.0 389.836487 2493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111315 PEPMASS=352.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,7-dimethylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H21N3O3/c1-12-7-8-15(11-18(12)23(25)26)20(24)21-10-9-16-14(3)22-19-13(2)5-4-6-17(16)19/h4-8,11,22H,9-10H2,1-3H3,(H,21,24) INCHIAUX=QKQVRBZONVOWPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111315 SCANS=8881 54.329151 3258.0 58.117599 3193.0 76.495033 3198.0 78.361687 3064.0 80.807732 3047.0 87.761124 3071.0 96.138771 3146.0 131.085831 7555.0 146.096603 15866.0 157.088669 92918.0 158.095856 7873.0 159.099747 6525.0 160.11113 5088.0 164.034805 41525.0 171.10434 33167.0 172.112091 9096374.0 172.697632 4085.0 176.069992 5507.0 190.073486 6384.0 207.076279 162379.0 317.127106 27915.0 334.152405 4821.0 335.138306 113742.0 352.120636 468862.0 352.164978 3217180.0 623.703003 3610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111316 PEPMASS=350.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,7-dimethylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H21N3O3/c1-12-7-8-15(11-18(12)23(25)26)20(24)21-10-9-16-14(3)22-19-13(2)5-4-6-17(16)19/h4-8,11,22H,9-10H2,1-3H3,(H,21,24) INCHIAUX=QKQVRBZONVOWPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111316 SCANS=8882 51.385658 2717.0 92.376556 4644.0 109.029762 3587.0 110.337753 2603.0 118.029953 3509.0 118.654472 2787.0 121.029984 5390.0 122.037781 4737.0 136.040833 36231.0 144.081879 6167.0 146.961823 3884.0 158.096909 3739.0 179.046494 903539.0 213.102921 3455.0 223.162567 3085.0 225.005066 2861.0 350.151642 3043763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111317 PEPMASS=374.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,7-dimethylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H21N3O3/c1-12-7-8-15(11-18(12)23(25)26)20(24)21-10-9-16-14(3)22-19-13(2)5-4-6-17(16)19/h4-8,11,22H,9-10H2,1-3H3,(H,21,24) INCHIAUX=QKQVRBZONVOWPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111317 SCANS=8883 53.07061 2572.0 78.415123 3100.0 92.362213 3184.0 92.854424 2861.0 93.223938 2533.0 103.412643 3013.0 104.269722 3771.0 121.102463 2897.0 136.185272 3142.0 173.167908 3304.0 227.109192 2888.0 244.31134 3328.0 302.901184 3426.0 374.147186 5441743.0 376.034729 4194.0 392.156464 3731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111318 PEPMASS=396.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,7-dimethylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H21N3O3/c1-12-7-8-15(11-18(12)23(25)26)20(24)21-10-9-16-14(3)22-19-13(2)5-4-6-17(16)19/h4-8,11,22H,9-10H2,1-3H3,(H,21,24) INCHIAUX=QKQVRBZONVOWPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111318 SCANS=8884 62.330212 2305.0 66.745857 2314.0 67.245644 2392.0 75.775284 2701.0 76.107117 2376.0 82.400337 3555.0 82.405502 2519.0 88.349487 2224.0 130.992966 2901.0 136.040558 2880.0 157.131546 2412.0 167.529312 2586.0 179.046478 146466.0 191.947159 5650.0 195.415619 2659.0 208.889832 4788.0 219.69429 3105.0 259.934326 4442.0 328.125977 33320.0 331.98349 9454.0 350.151611 791463.0 362.55661 2474.0 375.992249 3162.0 395.983826 5009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111319 PEPMASS=639.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3,4,5,6,7,8,9,10-decahydrobenzo[a][12]annulen-12-yl-N-[6-(1,2,3,4,5,6,7,8, 9,10-decahydrobenzo[a][12]annulen-12-ylcarbonylamino)hexyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCO2 INCHI=InChI=1S/C32H44N2O10/c35-31(25-5-7-27-29(23-25)43-21-17-39-13-11-37-15-19-41-27)33-9-3-1-2-4-10-34-32(36)26-6-8-28-30(24-26)44-22-18-40-14-12-38-16-20-42-28/h5-8,23-24H,1-4,9-22H2,(H,33,35)(H,34,36) INCHIAUX=SYUYSYDIIRQOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111319 SCANS=8885 55.09594 3913.0 67.302017 3826.0 83.221184 4165.0 92.375412 4864.0 96.835716 4461.0 157.966187 4687.0 209.918839 4798.0 213.064072 5216.0 216.332672 4234.0 247.093643 38311.0 273.072693 88164.0 278.075867 6265.0 389.203644 88225.0 415.1828 225814.0 437.169586 6495.0 495.207062 17496.0 521.225159 9881.0 551.237427 8109.0 581.256958 15188.0 595.262512 4902.0 609.277832 9184.0 611.287231 18389.0 635.114807 9492.0 639.287903 16414736.0 643.503479 9181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111320 PEPMASS=617.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3,4,5,6,7,8,9,10-decahydrobenzo[a][12]annulen-12-yl-N-[6-(1,2,3,4,5,6,7,8, 9,10-decahydrobenzo[a][12]annulen-12-ylcarbonylamino)hexyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCO2 INCHI=InChI=1S/C32H44N2O10/c35-31(25-5-7-27-29(23-25)43-21-17-39-13-11-37-15-19-41-27)33-9-3-1-2-4-10-34-32(36)26-6-8-28-30(24-26)44-22-18-40-14-12-38-16-20-42-28/h5-8,23-24H,1-4,9-22H2,(H,33,35)(H,34,36) INCHIAUX=SYUYSYDIIRQOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111320 SCANS=8886 55.018162 5745.0 55.054562 7122.0 60.532749 5825.0 67.018204 4964.0 68.997414 31824.0 69.033623 30662.0 71.012962 4535.0 73.02858 10710.0 79.05442 77362.0 83.085854 5058.0 87.043823 7357.0 91.054131 8734.0 95.013 31165.0 100.112053 468914.0 104.275047 4350.0 107.01252 79021.0 107.048897 9749.0 107.08474 5109.0 109.028381 8620.0 109.064346 20407.0 113.023216 18258.0 115.053871 4570.0 117.069237 20090.0 119.048859 7047.0 121.06469 16688.0 133.064636 9638.0 135.044205 63250.0 135.079636 10222.0 137.023056 50018.0 137.059586 54585.0 139.040207 4753.0 143.091202 4776.0 147.04335 5170.0 149.05986 9086.0 153.054535 72103.0 158.750732 4772.0 161.059265 10926.0 163.038651 5457090.0 165.054184 124086.0 189.053574 51034.0 191.069077 8465.0 207.064819 256202.0 225.110855 7650.0 251.090942 5206945.0 252.130096 5158.0 270.58667 4485.0 349.21106 181662.0 350.195068 262773.0 393.201294 692890.0 396.436127 5726.0 573.272583 6034.0 599.295776 195527.0 613.338196 8221.0 617.305847 9236044.0 621.320068 7281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111321 PEPMASS=661.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,3,4,5,6,7,8,9,10-decahydrobenzo[a][12]annulen-12-yl-N-[6-(1,2,3,4,5,6,7,8, 9,10-decahydrobenzo[a][12]annulen-12-ylcarbonylamino)hexyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCO2 INCHI=InChI=1S/C32H44N2O10/c35-31(25-5-7-27-29(23-25)43-21-17-39-13-11-37-15-19-41-27)33-9-3-1-2-4-10-34-32(36)26-6-8-28-30(24-26)44-22-18-40-14-12-38-16-20-42-28/h5-8,23-24H,1-4,9-22H2,(H,33,35)(H,34,36) INCHIAUX=SYUYSYDIIRQOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111321 SCANS=8887 52.602348 2753.0 63.06176 3805.0 79.741577 2555.0 81.19297 3093.0 82.411949 3574.0 89.682877 2764.0 109.029213 5638.0 112.984596 3452.0 135.045074 29402.0 158.225983 2799.0 161.060898 3964.0 164.034866 3582.0 175.97049 3660.0 178.050552 6072.0 215.49379 3955.0 220.098068 4800.0 223.096848 6059.0 257.601532 2745.0 266.102997 4364.0 299.697845 3087.0 303.137329 4123.0 348.18222 4545.0 412.161896 13554.0 413.172272 5473.0 439.185852 14212.0 500.216919 13011.0 501.225647 4721.0 527.241821 23301.0 586.376404 3500.0 615.292603 864055.0 661.298584 274613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111322 PEPMASS=651.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,3,4,5,6,7,8,9,10-decahydrobenzo[a][12]annulen-12-yl-N-[6-(1,2,3,4,5,6,7,8, 9,10-decahydrobenzo[a][12]annulen-12-ylcarbonylamino)hexyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCO2 INCHI=InChI=1S/C32H44N2O10/c35-31(25-5-7-27-29(23-25)43-21-17-39-13-11-37-15-19-41-27)33-9-3-1-2-4-10-34-32(36)26-6-8-28-30(24-26)44-22-18-40-14-12-38-16-20-42-28/h5-8,23-24H,1-4,9-22H2,(H,33,35)(H,34,36) INCHIAUX=SYUYSYDIIRQOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111322 SCANS=8888 104.293228 3814.0 117.488663 2706.0 136.219833 4097.0 145.325729 2738.0 174.955872 17236.0 223.411957 3638.0 225.301117 3255.0 242.944611 3775.0 310.931671 4213.0 378.91748 11998.0 566.829773 2855.0 651.269409 456031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111323 PEPMASS=329.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-chlorophenyl)-N-[2-(5-methoxyindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C18H17ClN2O2/c1-23-15-6-7-17-16(10-15)13(11-21-17)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22) INCHIAUX=XRCGDEXZISQQTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111323 SCANS=8889 60.880798 2800.0 68.316429 2897.0 73.777977 3120.0 73.956703 3060.0 92.381706 3280.0 98.984123 33254.0 116.667084 2966.0 117.069511 6475.0 118.064949 5351.0 121.30909 3054.0 130.065781 4863.0 131.072754 15026.0 138.994293 469260.0 142.064774 18265.0 143.072662 58199.0 144.080429 18935.0 146.095718 3545.0 147.080154 6757.0 148.075409 14967.0 156.021088 14993.0 157.980927 3826.0 159.067551 241505.0 160.076004 3209.0 162.090881 17262.0 165.538025 3170.0 173.083466 7712.0 173.499115 5716.0 174.091095 7105685.0 174.686111 5510.0 174.991684 3718.0 176.989563 4549.0 182.036392 74106.0 200.070038 13478.0 253.000488 3349.0 262.086365 7663.0 264.620422 3463.0 276.100037 6754.0 277.109497 31995.0 282.031342 3997.0 294.066986 56198.0 297.052856 30192.0 300.079346 11826.0 311.093231 26507.0 312.077606 562356.0 329.104279 1027083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111324 PEPMASS=351.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-chlorophenyl)-N-[2-(5-methoxyindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C18H17ClN2O2/c1-23-15-6-7-17-16(10-15)13(11-21-17)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22) INCHIAUX=XRCGDEXZISQQTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111324 SCANS=8890 116.691856 2937.0 135.116806 2902.0 163.098846 3297.0 216.591248 3222.0 328.097443 4013.0 336.062988 3764.0 349.392975 4420.0 350.577789 4402.0 351.086334 6211900.0 352.792542 4104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111325 PEPMASS=327.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-chlorophenyl)-N-[2-(5-methoxyindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C18H17ClN2O2/c1-23-15-6-7-17-16(10-15)13(11-21-17)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22) INCHIAUX=XRCGDEXZISQQTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111325 SCANS=8891 58.660789 2250.0 63.42865 2901.0 66.323807 2506.0 82.413963 3314.0 102.948982 3192.0 118.676178 2419.0 138.923935 2698.0 144.045349 116606.0 145.053513 34948.0 146.061966 3499.0 146.939072 12167.0 147.032593 3537.0 154.006531 687759.0 157.995117 2968.0 159.033173 11375.0 160.040207 28658.0 161.597382 2570.0 167.014801 2912.0 172.040466 3369.0 190.928314 6327.0 197.619232 2674.0 199.004349 50135.0 213.732773 2633.0 242.985672 53667.0 262.991974 4737.0 306.982178 4032.0 311.434235 3301.0 312.067139 318175.0 327.090729 2377436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111326 PEPMASS=373.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-chlorophenyl)-N-[2-(5-methoxyindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C18H17ClN2O2/c1-23-15-6-7-17-16(10-15)13(11-21-17)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22) INCHIAUX=XRCGDEXZISQQTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111326 SCANS=8892 58.476601 1992.0 67.903587 2407.0 82.414337 2649.0 92.392799 2202.0 104.308403 3314.0 144.013885 2254.0 144.046265 3271.0 146.961044 3088.0 154.006699 36963.0 174.956604 12605.0 192.988556 3924.0 199.004089 2451.0 242.985504 21774.0 266.987579 4057.0 304.914825 21303.0 308.977356 21284.0 312.068176 14813.0 327.090942 173637.0 332.977478 2668.0 352.984253 4791.0 372.987976 14218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111327 PEPMASS=193.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-2-methylpropan-2-ol CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)(C)O)cc1OC INCHI=InChI=1S/C12H18O3/c1-12(2,13)8-9-5-6-10(14-3)11(7-9)15-4/h5-7,13H,8H2,1-4H3 INCHIAUX=HVYXNVQLRUJLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111327 SCANS=8893 50.436939 2371.0 53.0392 14886.0 55.05471 64850.0 75.504829 2644.0 78.532463 2611.0 82.388123 3051.0 85.065063 32764.0 87.510277 2676.0 90.631813 2819.0 91.054329 25382.0 92.364197 3591.0 105.069717 12722.0 107.048927 18814.0 107.959747 5747.0 108.057549 2806.0 118.640877 2833.0 119.049004 15084.0 121.064682 32302.0 122.036102 16020.0 123.043938 10114.0 123.079887 11829.0 124.051857 54146.0 125.060501 3734.0 125.963928 4020.0 126.063591 2970.0 128.964783 3036.0 129.070084 4033.0 131.085556 6041.0 133.064423 5284.0 133.101257 5852.0 135.044205 4534.0 135.080338 3075.0 136.051849 296782.0 137.059692 4365.0 138.06749 385821.0 139.075348 146332.0 146.072479 29116.0 146.974533 15182.0 147.02298 5014.0 147.080063 4199.0 150.067612 13789.0 151.075302 2439955.0 155.974869 3022.0 161.096008 152745.0 162.103958 23775.0 163.076019 3741.0 165.033737 17850.0 165.090958 220464.0 169.08577 3950.0 169.990356 28358.0 178.098892 71868.0 193.122192 2150082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111328 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Mercaptopurine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Sc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111328 SCANS=8894 53.424591 4427.0 64.315086 4528.0 70.94207 29017.0 75.608383 5245.0 75.61351 4594.0 88.952744 6136.0 92.024582 5747.0 92.384277 4613.0 94.040077 69916.0 97.007797 8344.0 97.064621 4439.0 109.100906 5208.0 111.968086 71069.0 112.050743 10051.0 118.52182 6179.0 119.035057 587697.0 125.002213 8370.0 126.011749 112075.0 129.978638 20753.0 135.997665 5568.0 137.045685 265913.0 153.022751 23525790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111329 PEPMASS=151.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Mercaptopurine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Sc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111329 SCANS=8895 57.975281 504196.0 62.26144 2899.0 65.014 21256.0 66.009521 16158.0 74.838074 2808.0 77.464996 2687.0 77.475487 3555.0 92.025307 819764.0 94.926537 3004.0 106.99305 13593.0 117.020393 6113.0 119.035698 24289.0 123.997414 241298.0 131.345657 3209.0 150.522308 4302.0 151.00827 9894697.0 151.485855 3481.0 151.497025 5067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111330 PEPMASS=175.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Mercaptopurine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Sc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111330 SCANS=8896 55.034901 2308.0 64.805168 2024.0 66.75544 2082.0 86.973244 4492.0 88.021729 18375.0 88.952431 2554.0 92.900337 10269.0 98.984161 2686.0 126.955093 10496.0 128.983704 2344.0 130.031647 17972.0 130.999069 2686.0 133.927582 20793.0 133.949265 3103.0 136.236633 3060.0 144.965851 7397.0 146.993347 4237.0 151.937943 47044.0 151.960083 3522.0 156.965637 2712.0 172.848862 2092.0 174.988312 12568.0 175.004684 327221.0 177.607147 2611.0 193.000824 2255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111331 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(O)c1OC INCHI=InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3 INCHIAUX=NVLTWXMZECWWPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111331 SCANS=8897 52.03167 3349.0 53.039131 13139.0 53.929192 2451.0 55.934959 3267.0 56.942699 42844.0 65.03907 2816.0 67.054657 10820.0 68.366478 2703.0 72.937477 445189.0 88.932167 41576.0 89.939957 29507.0 90.947853 190007.0 95.049232 1053539.0 97.969177 5948.0 99.948036 34220.0 102.947571 4665.0 106.828957 2775.0 106.94268 29329.0 107.950371 31783.0 108.020981 3978.0 108.958321 24858.0 109.064072 2986.0 112.955963 5293.0 113.963676 577619.0 117.958351 5898.0 118.942879 10977.0 118.96727 2783.0 123.043968 705394.0 124.953133 16924.0 125.960953 25300.0 127.075272 30306.0 129.958801 3956.0 130.966293 54724.0 131.974167 206262.0 132.945831 4166.0 136.953598 3469.0 140.046722 401254.0 141.054535 660396.0 141.958557 370659.0 147.968521 3895.0 148.97702 79932.0 150.955948 15576.0 154.990036 37736.0 155.07016 1285724.0 155.97438 11741.0 159.96904 374744.0 164.07045 6321.0 165.091721 2907.0 171.992722 4663.0 176.24733 2736.0 177.957901 4631.0 177.978897 4551.0 182.984802 57356.0 183.065033 177213.0 183.092239 4828.0 183.193359 3556.0 190.956192 3281.0 191.428619 2972.0 210.271927 3148.0 279.183228 3081.0 381.244537 2946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111332 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(O)c1OC INCHI=InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3 INCHIAUX=NVLTWXMZECWWPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111332 SCANS=8898 53.819229 1821.0 55.08543 2230.0 58.666908 2338.0 67.167099 2042.0 67.708107 1984.0 68.995491 18753.0 73.955658 2041.0 77.010429 2282.0 86.986282 4553.0 92.38501 2416.0 92.919968 10190.0 92.993668 44901.0 112.985802 89935.0 130.992569 3749.0 136.215775 3227.0 136.910019 27130.0 136.983795 271724.0 151.003784 96670.0 165.02034 2734.0 166.027359 529826.0 180.973267 84038.0 180.989548 395842.0 181.009308 3295.0 181.050613 60730.0 210.072632 3473.0 252.056396 2341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111333 PEPMASS=269.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 INCHI=InChI=1S/C14H12N4O2/c1-7-11-12(8-2-4-9(19)5-3-8)10(6-15)13(16)20-14(11)18-17-7/h2-5,12,19H,16H2,1H3,(H,17,18) INCHIAUX=HMUNAHGDBDCYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111333 SCANS=8899 50.57365 2971.0 50.866638 3002.0 55.983318 2657.0 57.04517 4172.0 66.357719 3111.0 66.7649 4097.0 71.278763 2877.0 74.097069 3843.0 84.044357 5847.0 86.911293 3416.0 99.055603 4687.0 120.043854 4931.0 123.158524 3820.0 124.050568 43394.0 134.05983 3309.0 146.060608 3609.0 146.07222 6145.0 147.044006 15475.0 150.066147 12210.0 150.863953 3871.0 158.025497 3268.0 160.075821 52784.0 162.054626 40587.0 171.055145 6827.0 175.061417 595363.0 175.08847 15128.0 176.063217 5616.0 186.054764 27757.0 187.064102 4326.0 187.086411 39632.0 189.06575 58479.0 202.332397 5984.0 203.08139 6616627.0 203.835312 4429.0 204.089249 264413.0 242.092056 26177.0 252.075851 7103.0 269.102997 3691242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111334 PEPMASS=267.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 INCHI=InChI=1S/C14H12N4O2/c1-7-11-12(8-2-4-9(19)5-3-8)10(6-15)13(16)20-14(11)18-17-7/h2-5,12,19H,16H2,1H3,(H,17,18) INCHIAUX=HMUNAHGDBDCYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111334 SCANS=8900 65.01413 67618.0 77.731033 1999.0 89.014374 5147.0 93.034561 2265.0 122.03566 10282.0 132.020721 5180.0 144.04541 5552.0 146.036392 4408.0 165.37352 2224.0 173.046997 48936.0 201.067108 86435.0 222.067047 2423.0 224.082642 5768.0 236.448532 2179.0 250.062531 19638.0 267.088989 1125104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111335 PEPMASS=465.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)c arboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)c2ccccc2N=C(O)c2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C26H28N2O6/c1-31-21-11-9-17(15-23(21)33-3)13-14-27-26(30)19-7-5-6-8-20(19)28-25(29)18-10-12-22(32-2)24(16-18)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29) INCHIAUX=SXWRLWSWZJRXGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111335 SCANS=8901 52.55777 2939.0 56.670399 2879.0 58.048389 3062.0 71.072159 3177.0 75.870956 3166.0 79.054237 4998.0 109.064537 3854.0 122.035629 4323.0 146.023514 463906.0 150.067581 35156.0 155.069946 6630.0 165.054611 1325377.0 165.090698 1050102.0 182.117401 1100807.0 223.140671 3478.0 284.091248 3308697.0 465.200226 81300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111336 PEPMASS=487.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)c arboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)c2ccccc2N=C(O)c2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C26H28N2O6/c1-31-21-11-9-17(15-23(21)33-3)13-14-27-26(30)19-7-5-6-8-20(19)28-25(29)18-10-12-22(32-2)24(16-18)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29) INCHIAUX=SXWRLWSWZJRXGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111336 SCANS=8902 52.021851 3240.0 67.235077 2791.0 73.940231 3576.0 81.645554 2820.0 82.384331 4306.0 82.562408 3491.0 104.268173 3711.0 114.80822 3292.0 120.922974 3721.0 128.788788 3049.0 148.927551 3072.0 165.089966 4816.0 213.824265 3527.0 265.106567 4765.0 335.100372 4576.0 471.15152 20945.0 472.159363 12049.0 487.183044 5934878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111337 PEPMASS=463.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)c arboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)c2ccccc2N=C(O)c2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C26H28N2O6/c1-31-21-11-9-17(15-23(21)33-3)13-14-27-26(30)19-7-5-6-8-20(19)28-25(29)18-10-12-22(32-2)24(16-18)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29) INCHIAUX=SXWRLWSWZJRXGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111337 SCANS=8903 51.28418 2496.0 51.83474 2959.0 57.666779 3016.0 59.8167 3302.0 73.946953 2683.0 92.050667 4440.0 92.368378 2916.0 104.277603 5150.0 115.686333 3304.0 121.029442 22684.0 123.008904 14588.0 123.045517 4760.0 136.041183 2783.0 136.052643 5891.0 138.032043 2895.0 145.040741 11725.0 147.056747 4324.0 161.035828 68722.0 168.042603 5334.0 175.051193 14018.0 181.05072 11645.0 225.043777 11876.0 225.067383 13298.0 226.051895 55861.0 236.05899 4488.0 237.067459 13056.0 240.066757 83313.0 241.074066 30169.0 250.041077 3368.0 251.047668 36690.0 251.080383 30821.0 253.062698 3938.0 256.098389 23953.0 263.045502 13506.0 264.05426 14274.0 265.06076 25628.0 266.069855 121690.0 269.056854 7283.0 277.062805 2994.0 278.069702 7061.0 279.078217 26491.0 281.093231 356374.0 283.069763 3204.0 284.08017 17879.0 294.103668 4315.0 299.104126 119170.0 299.140717 6501.0 325.087708 3114.0 325.120422 52293.0 344.151855 3873.0 371.137634 6266.0 389.125763 6014.0 404.150024 4090.0 415.129303 16358.0 429.147095 19630.0 432.129578 4044.0 433.140869 80829.0 447.156677 17769.0 448.163879 22304.0 463.18808 2525611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111338 PEPMASS=499.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)c arboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)c2ccccc2N=C(O)c2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C26H28N2O6/c1-31-21-11-9-17(15-23(21)33-3)13-14-27-26(30)19-7-5-6-8-20(19)28-25(29)18-10-12-22(32-2)24(16-18)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29) INCHIAUX=SXWRLWSWZJRXGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111338 SCANS=8904 53.402882 2172.0 73.949677 4258.0 80.997971 2381.0 83.114052 2980.0 114.890266 2729.0 118.649178 2765.0 131.974167 2352.0 132.108292 2658.0 149.791992 2368.0 185.386871 3091.0 208.804703 10833.0 266.070465 3048.0 281.093109 27194.0 299.102814 9206.0 463.188019 244530.0 498.98349 3249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111339 PEPMASS=273.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-[(4-methoxyphenoxy)methyl]benzaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCc2cc(C=O)ccc2OC)cc1 INCHI=InChI=1S/C16H16O4/c1-18-14-4-6-15(7-5-14)20-11-13-9-12(10-17)3-8-16(13)19-2/h3-10H,11H2,1-2H3 INCHIAUX=ZKUGDTDKDWQEME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111339 SCANS=8905 51.157631 2492.0 51.63047 2303.0 53.039181 3637.0 56.52079 2440.0 65.039162 5592.0 67.054817 5474.0 67.432022 2680.0 70.385269 3546.0 79.054581 3059.0 79.182602 2628.0 81.07016 3810.0 91.054314 155751.0 92.371407 2793.0 93.069946 157605.0 95.049454 3755.0 105.033897 2544.0 106.041397 9958.0 107.048813 22767.0 109.064827 31158.0 119.049156 83275.0 119.059113 10098.0 121.064697 108985.0 124.051971 5070.0 125.059547 4494.0 132.684494 2811.0 134.03566 11868.0 135.043823 11572.0 137.059647 762089.0 145.602142 2840.0 147.055038 18696.0 149.059601 2821847.0 150.065842 22170.0 152.046524 17931.0 184.406509 2982.0 238.447922 5965.0 273.113708 24822.0 273.166626 22387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111340 PEPMASS=137.06 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-[(4-methoxyphenoxy)methyl]benzaldehyde CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCc2cc(C=O)ccc2OC)cc1 INCHI=InChI=1S/C16H16O4/c1-18-14-4-6-15(7-5-14)20-11-13-9-12(10-17)3-8-16(13)19-2/h3-10H,11H2,1-2H3 INCHIAUX=ZKUGDTDKDWQEME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111340 SCANS=8906 51.023529 3633.0 53.039051 61022.0 55.01841 5445.0 55.05481 3233.0 57.070221 2463.0 57.72147 2223.0 65.03904 11310.0 66.046982 4197.0 67.054863 4079.0 68.997551 12016.0 69.033867 15676.0 69.070312 8911.0 77.038879 3063.0 78.386978 2107.0 79.054489 249855.0 81.033707 8655.0 81.070107 146235.0 91.054298 8965.0 91.316803 2270.0 94.041397 33781.0 95.049103 26600.0 95.08551 43386.0 96.099663 2947.0 105.03347 80241.0 105.042587 3366.0 105.044853 3847.0 107.049057 638545.0 109.064728 363638.0 109.101044 3691.0 120.667053 2103.0 122.036034 55791.0 122.158951 2520.0 123.043892 14387.0 125.059677 71148.0 135.05542 33213.0 137.059647 735636.0 137.13237 17953.0 140.046371 2624.0 179.053253 2206.0 192.995544 2054.0 203.275589 2294.0 208.518753 5111.0 211.48584 2344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111341 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vanillin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1O INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111341 SCANS=8907 56.965302 18334.0 57.286259 2934.0 63.006889 3384.0 65.038986 427385.0 70.942169 37696.0 70.958321 19465.0 72.937637 3158.0 79.021507 6790.0 84.959923 11819.0 88.952431 13593.0 89.182953 2930.0 92.382637 3416.0 93.0336 1255494.0 95.048752 2886.0 97.064842 20219.0 102.022011 3904.0 104.519333 6720.0 107.049004 15559.0 107.085716 3498.0 109.010651 4322.0 110.027359 4096.0 110.029541 3718.0 110.036171 215220.0 111.044037 3025344.0 111.968269 84050.0 111.984123 5724.0 113.047958 4247.0 123.008423 11976.0 125.059677 2892470.0 129.97908 34463.0 130.017029 12620.0 130.046021 2822.0 134.060059 50580.0 134.978607 6468.0 153.05455 1488255.0 207.701157 3179.0 214.53389 3675.0 280.327362 2964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111342 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vanillin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1O INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111342 SCANS=8908 65.039101 1574123.0 70.94239 90022.0 70.958183 19244.0 85.623703 20109.0 89.01368 17373.0 93.033783 6109882.0 97.065292 40380.0 107.049004 37923.0 110.0364 698455.0 111.044228 7101209.0 111.968338 209026.0 118.659851 18644.0 125.059937 9423419.0 126.923401 18899.0 129.978561 28428.0 134.060257 649262.0 153.054871 4894133.0 174.830475 18575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111343 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=vanillin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1O INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111343 SCANS=8909 60.54887 2511.0 63.002899 5215.0 72.015007 2600.0 82.415627 3054.0 92.399551 2882.0 95.013893 10161.0 106.993179 47640.0 108.021751 44584.0 109.029984 3088.0 118.681084 2582.0 122.959488 10553.0 136.016785 3716725.0 151.040253 630098.0 158.006088 3122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111344 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=vanillin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1O INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111344 SCANS=8910 51.075802 3393.0 59.380741 4105.0 59.531551 3595.0 73.973701 3721.0 78.368233 3629.0 82.420967 5126.0 88.595734 3944.0 92.401733 3583.0 95.014061 15142.0 104.31189 3768.0 106.993332 45185.0 107.013702 3463.0 108.0215 31079.0 136.016907 3676948.0 137.02037 5484.0 150.982483 6487.0 151.040359 590723.0 155.092743 3540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111345 PEPMASS=334.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=NZFBLPZLGWFCEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111345 SCANS=8911 60.855389 2858.0 74.115082 2936.0 100.837463 2625.0 104.296951 3703.0 107.923927 2969.0 124.055649 67920.0 135.047333 5093.0 149.045807 3548.0 150.05426 3858.0 151.061432 15790.0 152.050644 4801.0 163.061523 5755.0 168.021576 5112.0 181.017761 285387.0 182.025513 5345.0 183.033768 3148.0 195.033508 1351081.0 209.313705 11530.0 213.043228 5906.0 223.028336 5512428.0 232.151657 3347.0 236.059082 5943.0 316.06543 35963.0 334.076508 580131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111346 PEPMASS=332.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=NZFBLPZLGWFCEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111346 SCANS=8912 63.877392 2288.0 92.392967 2458.0 104.302254 3656.0 149.027359 3149.0 149.032364 2869.0 149.046921 73224.0 152.028839 4149.0 157.988983 3298.0 162.001709 14331.0 164.056442 2747.0 180.011292 117682.0 181.019043 96526.0 182.008224 52578.0 193.019485 4038.0 195.034836 45397.0 221.014252 18965.0 258.079895 45393.0 332.0625 258222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111347 PEPMASS=356.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=NZFBLPZLGWFCEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111347 SCANS=8913 56.17519 2244.0 65.463852 2278.0 65.655441 2380.0 66.385277 2333.0 66.747307 2720.0 86.569672 2965.0 92.384193 3536.0 104.291656 3215.0 149.366516 2831.0 173.043594 4332.0 174.095367 2792.0 204.007538 45469.0 245.010483 10643.0 356.05838 3132720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111348 PEPMASS=665.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=NZFBLPZLGWFCEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111348 SCANS=8914 52.58728 2918.0 55.909519 2855.0 70.375938 2786.0 73.961258 3013.0 82.407623 3434.0 83.254997 3528.0 92.387283 3092.0 104.296593 4658.0 135.425919 2785.0 136.224762 2875.0 149.046463 16670.0 151.864716 2943.0 154.109451 2985.0 157.987701 3291.0 161.414337 3093.0 162.002335 3462.0 180.011078 25035.0 181.019791 20039.0 182.009552 10228.0 195.034531 5298.0 221.01384 3340.0 258.07962 4956.0 332.062408 173279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111349 PEPMASS=434.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(3-chlorophenyl)-6-ethyl-1,3-dimethyl-7-phenyl-1,3,5-trihydro-4-imidazolino[ 1,2-h]purine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(-c2ccccc2)n(-c2cccc(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 INCHI=InChI=1S/C23H20ClN5O2/c1-4-17-18(14-9-6-5-7-10-14)28(16-12-8-11-15(24)13-16)22-25-20-19(29(17)22)21(30)27(3)23(31)26(20)2/h5-13H,4H2,1-3H3 INCHIAUX=QDMKSFGLJQCAOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111349 SCANS=8915 59.50531 3625.0 64.912064 3076.0 66.733337 4689.0 68.049683 6057.0 82.386429 4182.0 87.899109 3013.0 98.096458 26496.0 102.053192 3296.0 109.109161 3117.0 110.775757 3436.0 129.069489 6477.0 133.317459 3533.0 151.892349 3722.0 156.080261 13702.0 170.755432 3681.0 174.091232 4542.0 175.075546 5870.0 204.078293 3751.0 214.041336 18325.0 232.096222 13710.0 240.056198 5520.0 254.073059 12968.0 266.048584 5310.0 281.085663 3645.0 293.082886 5922.0 294.078339 4837.0 296.09021 4384.0 297.134338 4262.0 300.15921 29593.0 308.094452 115411.0 314.149994 4564.0 321.08963 44713.0 322.071991 12703.0 322.110474 23732.0 333.091919 4476.0 334.098755 6340.0 347.106201 4060.0 348.114655 64930.0 349.120728 992581.0 361.083923 22120.0 362.092224 167643.0 372.181763 23360.0 377.115723 1482331.0 399.173431 12074.0 418.10498 4744.0 419.112274 23102.0 431.811157 4455.0 433.131439 6110.0 434.136963 8153649.0 448.022614 4066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111350 PEPMASS=317.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST027719 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN1C(=O)N=C(O)C(Cc2ccc(OC)c(OC)c2)C1=O INCHI=InChI=1S/C16H18N2O5/c1-4-7-18-15(20)11(14(19)17-16(18)21)8-10-5-6-12(22-2)13(9-10)23-3/h4-6,9,11H,1,7-8H2,2-3H3,(H,17,19,21) INCHIAUX=NNMGFXIYGXIDHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111350 SCANS=8916 70.754242 2735.0 72.058601 2660.0 92.391853 2888.0 104.301071 2896.0 112.985657 342818.0 139.014832 13747.0 160.076553 3641.0 166.731766 2497.0 180.899628 3455.0 180.972778 63124.0 190.087448 5898.0 207.053085 2668.0 212.022995 2828.0 212.044846 15045.0 248.960602 24544.0 261.052826 3231.0 273.088043 21795.0 285.940674 2732.0 287.067383 168938.0 296.978088 3041.0 301.083069 51808.0 302.091064 117597.0 316.987457 42974.0 317.114227 1095377.0 587.412415 3028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111351 PEPMASS=319.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST027719 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN1C(=O)N=C(O)C(Cc2ccc(OC)c(OC)c2)C1=O INCHI=InChI=1S/C16H18N2O5/c1-4-7-18-15(20)11(14(19)17-16(18)21)8-10-5-6-12(22-2)13(9-10)23-3/h4-6,9,11H,1,7-8H2,2-3H3,(H,17,19,21) INCHIAUX=NNMGFXIYGXIDHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111351 SCANS=8917 57.175369 2446.0 66.74614 2696.0 67.054749 9527.0 70.065483 167825.0 73.955383 3976.0 76.607857 2495.0 76.912659 2421.0 80.013359 9739.0 82.399117 2665.0 83.012802 5114.0 84.044487 16457.0 87.089157 2708.0 89.639236 2485.0 98.023537 27664.0 99.007607 9783.0 104.287231 3105.0 104.57579 4136.0 107.049026 14854.0 109.028503 25264.0 110.060371 4863.0 112.360519 2504.0 124.051849 255915.0 138.055008 179268.0 138.066818 13031.0 139.075302 944299.0 141.028732 4137.0 151.075073 45703.0 152.078629 22505.0 153.029617 22450.0 156.065308 84492.0 171.03949 4577.0 181.060593 1658043.0 268.056274 2510.0 312.606598 2796.0 319.122131 33964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111352 PEPMASS=343.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))car boxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)c1 INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-15-8-12(4-5-16(15)25-10)19-18(22)11-6-13(23-2)9-14(7-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=IGUZIESQHFDLDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111352 SCANS=8918 53.039089 6033.0 55.018311 5115.0 59.157982 3819.0 66.733879 3469.0 68.025932 7079.0 73.792503 3702.0 79.018257 4533.0 79.054428 17475.0 81.033867 4806.0 92.025909 4789.0 94.041077 8180.0 95.04908 6244.0 107.048927 16762.0 108.057114 5859.0 109.064697 26305.0 118.327698 3215.0 122.036087 133184.0 122.059807 4546.0 123.054916 17756.0 124.051773 608208.0 125.059647 63064.0 134.024124 28214.0 134.059723 32901.0 135.055099 16793.0 136.192535 4634.0 137.059753 46337.0 139.075226 1343788.0 149.071442 27699.0 152.070572 5922.0 155.070084 1105736.0 158.444427 4104.0 162.05423 37789.0 163.050491 8321.0 164.070786 7793.0 164.506439 4229.0 165.054489 6349335.0 165.603989 4139.0 166.058075 14931.0 177.065659 504318.0 178.085999 9732.0 180.06488 32824.0 182.08136 6594.0 187.050003 24434.0 205.060516 270721.0 210.911636 4535.0 297.120026 4918.0 298.108276 31773.0 311.102478 9075.0 315.133057 716592.0 325.117126 127972.0 326.10022 19063.0 327.101135 6316.0 328.104614 26443.0 341.115479 5966.0 341.48822 7274.0 343.128174 13454639.0 344.782074 6012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111353 PEPMASS=341.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))car boxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)c1 INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-15-8-12(4-5-16(15)25-10)19-18(22)11-6-13(23-2)9-14(7-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=IGUZIESQHFDLDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111353 SCANS=8919 56.332169 3238.0 58.440029 3029.0 58.525009 3336.0 59.464539 3225.0 70.029404 8270.0 77.609612 3578.0 82.403503 4070.0 95.01371 8244.0 123.045441 8395.0 133.828049 3505.0 137.060898 6470.0 148.02774 23172.0 157.981277 3754.0 160.026093 6552.0 160.040558 182012.0 175.050934 14546.0 180.066467 22795.0 180.988937 5578.0 203.046387 52707.0 208.969116 5496.0 208.988831 5394.0 227.045944 29118.0 230.986664 13591.0 236.995605 3905.0 254.046188 94297.0 254.987976 4846.0 255.040634 91620.0 258.076965 20928.0 268.063293 5320.0 270.064392 66442.0 271.086304 26416.0 281.093811 30339.0 283.085541 229100.0 284.093933 14964.0 285.088379 3358416.0 287.10437 67343.0 296.978363 22005.0 297.091187 27064.0 297.124512 4187.0 298.108612 1325176.0 299.104248 14077.0 309.086731 18278.0 311.067078 51002.0 313.083313 15147.0 313.119141 130426.0 320.974213 6122.0 323.103668 18429.0 325.08374 20394.0 326.091339 63604.0 341.114563 8997306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111354 PEPMASS=387.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))car boxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)c1 INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-15-8-12(4-5-16(15)25-10)19-18(22)11-6-13(23-2)9-14(7-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=IGUZIESQHFDLDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111354 SCANS=8920 53.77 2115.0 55.376209 2293.0 55.897511 2759.0 69.501617 2328.0 74.33683 2241.0 92.385513 2908.0 92.667374 2523.0 108.200043 2265.0 110.951172 2455.0 125.047379 2852.0 143.729065 2370.0 143.741852 2232.0 160.041061 3396.0 171.298752 2624.0 176.823761 2370.0 227.03186 2557.0 234.063995 2337.0 285.08847 118148.0 290.011322 2303.0 298.108154 50014.0 302.988098 2898.0 313.118744 3734.0 341.11438 454823.0 386.97998 10150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111355 PEPMASS=365.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))car boxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)c1 INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-15-8-12(4-5-16(15)25-10)19-18(22)11-6-13(23-2)9-14(7-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=IGUZIESQHFDLDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111355 SCANS=8921 53.411018 2289.0 54.28059 2415.0 60.009731 2337.0 73.942032 2239.0 82.384644 2394.0 104.266319 2938.0 109.028893 2410.0 115.501747 2151.0 124.529778 2402.0 134.83989 2355.0 157.947067 3809.0 354.381653 2792.0 365.110107 577402.0 365.194336 15663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111356 PEPMASS=439.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](6-bromo-2-oxochromen-3-yl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc4cc(Br)ccc4oc3=O)c2c1 INCHI=InChI=1S/C22H19BrN2O3/c1-12-3-5-19-17(9-12)16(13(2)25-19)7-8-24-21(26)18-11-14-10-15(23)4-6-20(14)28-22(18)27/h3-6,9-11,25H,7-8H2,1-2H3,(H,24,26) INCHIAUX=VKEWLQSCKJBQFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111356 SCANS=8922 63.184341 3211.0 70.064934 3650.0 74.04995 3157.0 81.033562 3375.0 92.376778 3687.0 104.285004 4057.0 131.074188 4654.0 131.085571 16677.0 144.080826 8544.0 146.096085 32314.0 156.080566 7356.0 157.088379 193597.0 157.974838 6027.0 158.096481 34030.0 159.099579 19688.0 170.096054 192575.0 171.103867 23443.0 172.11174 10197138.0 185.105331 4932.0 186.114761 122314.0 208.477585 9763.0 249.948853 5190.0 250.935806 5895.0 261.448792 4625.0 268.943481 31349.0 270.941864 35044.0 293.975006 113879.0 421.036346 53479.0 422.031799 5162.0 439.063354 3567188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111357 PEPMASS=461.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](6-bromo-2-oxochromen-3-yl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc4cc(Br)ccc4oc3=O)c2c1 INCHI=InChI=1S/C22H19BrN2O3/c1-12-3-5-19-17(9-12)16(13(2)25-19)7-8-24-21(26)18-11-14-10-15(23)4-6-20(14)28-22(18)27/h3-6,9-11,25H,7-8H2,1-2H3,(H,24,26) INCHIAUX=VKEWLQSCKJBQFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111357 SCANS=8923 62.17215 2815.0 66.547783 2657.0 66.742531 4250.0 82.396118 3008.0 89.024773 3195.0 94.337227 2738.0 98.567001 2552.0 106.396919 2947.0 109.590553 2985.0 127.194672 2871.0 135.511902 3405.0 140.705032 2838.0 156.957245 3698.0 182.189392 2806.0 232.556458 3027.0 242.077667 4166.0 324.891541 4776.0 339.815369 3392.0 461.046082 4477087.0 463.610168 5159.0 475.806946 3222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111358 PEPMASS=483.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](6-bromo-2-oxochromen-3-yl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc4cc(Br)ccc4oc3=O)c2c1 INCHI=InChI=1S/C22H19BrN2O3/c1-12-3-5-19-17(9-12)16(13(2)25-19)7-8-24-21(26)18-11-14-10-15(23)4-6-20(14)28-22(18)27/h3-6,9-11,25H,7-8H2,1-2H3,(H,24,26) INCHIAUX=VKEWLQSCKJBQFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111358 SCANS=8924 70.469139 2348.0 82.414513 3137.0 101.436073 2709.0 118.678917 2441.0 148.956985 4382.0 194.944244 2940.0 207.358231 2439.0 207.800293 15246.0 222.940521 5647.0 278.914703 18004.0 346.901306 4714.0 356.976379 3752.0 360.215424 2632.0 378.978638 10578.0 398.982208 4059.0 414.89032 12093.0 422.969788 3988.0 437.051361 28893.0 442.975189 10974.0 462.983673 9453.0 482.984161 56386.0 490.705414 2542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111359 PEPMASS=190.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111359 SCANS=8925 56.884232 76545.0 60.975052 80275.0 66.653557 71320.0 70.0298 95926.0 73.948807 81320.0 82.394997 82961.0 84.045341 1942633.0 98.06115 2383126.0 100.040207 168926.0 112.04055 1141087.0 142.050995 11829045.0 146.064926 105939.0 148.043915 14670201.0 180.863968 70065.0 190.054581 8912087.0 192.206406 72413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111360 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111360 SCANS=8926 56.05019 1326963.0 58.973019 29876.0 61.01136 1031084.0 61.014721 47262.0 74.024628 31550.0 74.060661 40103.0 75.495697 25217.0 98.060493 2901160.0 102.055367 396192.0 103.419907 28524.0 104.053253 5769778.0 133.031906 1770507.0 144.065552 6156528.0 146.050125 53215.0 146.0634 1943232.0 150.058334 3881545.0 174.058624 162316.0 192.043304 38458.0 192.068436 65247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111361 PEPMASS=214.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111361 SCANS=8927 50.103722 25841.0 51.436321 32145.0 53.316719 26074.0 61.798389 27122.0 73.939507 25489.0 78.055077 24487.0 79.322594 23805.0 126.034927 38356.0 212.314072 30446.0 214.050705 2321903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111362 PEPMASS=381.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111362 SCANS=8928 54.463558 2318.0 61.737358 2378.0 73.899063 2283.0 92.37233 2901.0 111.371811 2182.0 112.039917 2280.0 112.916969 2338.0 118.647499 3208.0 142.051056 25996.0 148.044067 31810.0 175.702072 2101.0 177.605652 2345.0 190.054626 281071.0 241.832336 2114.0 275.96225 2719.0 290.988007 3731.0 334.975464 5530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111363 PEPMASS=414.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3-fluorophenyl k etone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccc(F)c2)c(OC)c1 INCHI=InChI=1S/C24H28FNO4/c1-29-18-9-10-19(21(15-18)30-2)22-20-8-3-4-11-24(20,28)12-13-26(22)23(27)16-6-5-7-17(25)14-16/h5-7,9-10,14-15,20,22,28H,3-4,8,11-13H2,1-2H3 INCHIAUX=KKBPGJKWTGRXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111363 SCANS=8929 51.02338 3453.0 52.879929 2716.0 55.01825 3302.0 66.749184 3407.0 67.054619 95285.0 67.510361 3120.0 71.029457 5860.0 81.070221 4344.0 82.402847 4380.0 91.054443 20284.0 92.386276 3092.0 93.069817 14065.0 95.04924 3259.0 95.085617 5775.0 97.043922 3681.0 109.101143 361230.0 113.039993 3920.0 119.085457 105638.0 121.064598 23262.0 123.023979 1936645.0 129.065704 3635.0 136.112167 66072.0 137.095993 101062.0 137.107788 4086.0 139.075073 32093.0 140.050491 76641.0 151.075272 1239836.0 152.050079 3749.0 164.050919 17169.0 167.070221 58473.0 168.045731 12927.0 177.091583 7361.0 189.090195 5013.0 201.09111 27344.0 203.106888 14227.0 213.255386 3613.0 229.123047 4219.0 231.137665 35031.0 232.147873 5526.0 249.148209 93274.0 257.153076 107142.0 258.12851 378462.0 275.163025 40577.0 276.139069 4759260.0 288.102325 22784.0 373.151245 30438.0 396.144226 4207.0 396.197418 103871.0 414.208649 59766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111364 PEPMASS=436.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3-fluorophenyl k etone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccc(F)c2)c(OC)c1 INCHI=InChI=1S/C24H28FNO4/c1-29-18-9-10-19(21(15-18)30-2)22-20-8-3-4-11-24(20,28)12-13-26(22)23(27)16-6-5-7-17(25)14-16/h5-7,9-10,14-15,20,22,28H,3-4,8,11-13H2,1-2H3 INCHIAUX=KKBPGJKWTGRXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111364 SCANS=8930 72.0439 3477.0 75.612183 2889.0 76.593643 3142.0 137.974106 3377.0 209.994278 6702.0 268.077057 6504.0 269.89328 3565.0 281.076721 4721.0 415.619995 4393.0 421.16803 6315.0 436.188751 7619129.0 454.197357 5440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111365 PEPMASS=389.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-3-phenyl-4H-pyrano[2,3 -c]pyrazole-5-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc2c1OCO2 INCHI=InChI=1S/C21H16N4O4/c1-26-14-7-12(8-15-19(14)28-10-27-15)16-13(9-22)20(23)29-21-17(16)18(24-25-21)11-5-3-2-4-6-11/h2-8,16H,10,23H2,1H3,(H,24,25) INCHIAUX=MNMPWITYZHFOAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111365 SCANS=8931 69.389557 3176.0 75.522858 3687.0 92.389076 3300.0 104.049393 5565.0 115.055122 5157.0 119.060364 11420.0 146.059753 6718.0 151.038651 14687.0 153.05394 18656.0 161.070679 39381.0 164.800003 3547.0 167.06044 7477.0 171.055099 228085.0 173.07019 7014.0 175.039795 5158.0 178.050369 17116.0 180.065323 16642.0 181.0755 5238.0 186.066559 6250.0 194.070801 14155.0 195.054779 4677.0 205.04953 18075.0 210.065643 4524.0 212.081314 62067.0 214.036377 31055.0 220.060349 21808.0 229.060394 336936.0 230.066864 4532.0 234.040298 3459.0 237.076706 796657.0 238.079987 17241.0 247.070709 7015.0 250.086792 4442.0 254.03157 13667.0 265.096405 17552.0 266.093475 34369.0 269.054962 66171.0 279.087097 3370.0 280.09848 23793.0 287.066437 5653.0 291.075714 3988.0 293.090912 73606.0 307.071655 12395.0 308.078491 28448.0 309.083679 10596.0 314.089752 4704.0 317.080048 5007.0 323.101959 2434265.0 324.109985 58466.0 329.088867 13018.0 334.080872 30005.0 344.09668 5626.0 346.118439 14544.0 347.089905 53879.0 349.104492 65430.0 357.100586 12297.0 358.104858 13321.0 359.115234 11923.0 362.112701 516514.0 372.096191 66241.0 389.123657 3806995.0 391.121613 5266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111366 PEPMASS=387.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-3-phenyl-4H-pyrano[2,3 -c]pyrazole-5-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc2c1OCO2 INCHI=InChI=1S/C21H16N4O4/c1-26-14-7-12(8-15-19(14)28-10-27-15)16-13(9-22)20(23)29-21-17(16)18(24-25-21)11-5-3-2-4-6-11/h2-8,16H,10,23H2,1H3,(H,24,25) INCHIAUX=MNMPWITYZHFOAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111366 SCANS=8932 56.89267 2794.0 63.999748 2744.0 65.01413 99434.0 73.965973 3034.0 77.975357 3314.0 81.175842 2966.0 86.622253 2979.0 92.392799 3763.0 104.301537 2993.0 108.021851 13060.0 111.633728 2988.0 136.01709 15710.0 157.040909 25212.0 165.046326 32972.0 184.027649 12365.0 185.035675 47285.0 185.431656 3166.0 198.119339 3297.0 199.051895 3614.0 200.02327 4015.0 208.052078 20259.0 212.023819 11954.0 222.070618 3236.0 228.292892 2966.0 235.062683 227547.0 250.065643 3127.0 256.087494 5256.0 259.088593 4345.0 270.070953 4910.0 272.083954 13993.0 274.064728 2856.0 278.070435 14162.0 279.077911 34421.0 285.08078 4644.0 286.078949 3883.0 287.084137 4089.0 298.06131 3693.0 300.078308 45665.0 307.073608 4855.0 315.089264 46724.0 317.080719 5452.0 321.089203 13380.0 342.075378 25834.0 343.084167 321251.0 344.09201 143803.0 344.599335 3355.0 357.101532 5771.0 359.082733 3655.0 359.11731 40653.0 371.025757 4622.0 371.078552 121250.0 372.086853 133732.0 387.110596 4256900.0 389.114349 5412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111367 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-3-phenyl-4H-pyrano[2,3 -c]pyrazole-5-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc2c1OCO2 INCHI=InChI=1S/C21H16N4O4/c1-26-14-7-12(8-15-19(14)28-10-27-15)16-13(9-22)20(23)29-21-17(16)18(24-25-21)11-5-3-2-4-6-11/h2-8,16H,10,23H2,1H3,(H,24,25) INCHIAUX=MNMPWITYZHFOAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111367 SCANS=8933 53.445278 2735.0 59.871849 2279.0 68.460182 2456.0 72.78466 2191.0 81.076942 2715.0 92.376419 3236.0 100.94323 2294.0 104.286484 2581.0 105.818336 2312.0 137.288406 2544.0 211.376938 2990.0 375.218292 2402.0 408.751495 2659.0 411.10553 856479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111368 PEPMASS=391.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-ethylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O4/c1-5-14-6-8-15(9-7-14)17-12-19(25-23(26)18(17)13-24)16-10-20(27-2)22(29-4)21(11-16)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=MJDBAPUVKYHXJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111368 SCANS=8934 92.387154 4088.0 111.302338 3563.0 131.863358 3857.0 147.067322 3850.0 149.023071 15464.0 166.36647 3721.0 192.093307 3134.0 225.101669 6824.0 262.10965 4896.0 273.102997 8251.0 275.115295 5059.0 283.084167 7344.0 287.116364 21757.0 299.116882 7884.0 300.124878 14192.0 301.09613 38641.0 301.132996 102298.0 302.107666 7333.0 302.141388 73276.0 304.120117 20763.0 312.128998 6287.0 313.101105 13111.0 315.112457 63360.0 316.100983 4466.0 317.09024 5596.0 317.127258 24518.0 325.096771 4608.0 327.112305 14937.0 328.12146 87008.0 329.091095 21796.0 329.127777 232030.0 330.135834 258013.0 331.103546 7273.0 331.143402 19110.0 332.115784 5647.0 333.083008 11549.0 333.122559 110301.0 340.12088 58026.0 342.133514 15493.0 343.107239 88889.0 344.089874 24752.0 344.116425 20013.0 345.122498 683878.0 346.130737 19331.0 347.138947 151787.0 357.122772 267983.0 358.130341 426641.0 359.091705 4987.0 359.141724 49649.0 360.106628 14948.0 360.149811 36254.0 361.117157 899552.0 362.123596 29113.0 363.131561 7549.0 374.135345 32286.0 375.133057 343288.0 376.139954 92067.0 389.158966 7177.0 391.164246 10170047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111369 PEPMASS=389.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-ethylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O4/c1-5-14-6-8-15(9-7-14)17-12-19(25-23(26)18(17)13-24)16-10-20(27-2)22(29-4)21(11-16)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=MJDBAPUVKYHXJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111369 SCANS=8935 71.775017 3135.0 104.309479 2926.0 209.18428 9701.0 213.113663 2935.0 254.986923 3961.0 282.981171 5351.0 300.091278 3615.0 301.098267 6068.0 304.084869 4123.0 304.981689 29102.0 316.085083 86601.0 324.987488 6059.0 327.113831 10737.0 328.122192 14681.0 329.094208 16210.0 330.100403 4515.0 331.109863 41415.0 341.09259 49540.0 343.107178 4224.0 344.079681 56384.0 345.123871 41769.0 348.976685 6535.0 359.103729 969914.0 368.979279 18908.0 373.118774 81129.0 374.127045 205695.0 388.107422 4414.0 388.997253 44950.0 389.150848 2541829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111370 PEPMASS=413.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-ethylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O4/c1-5-14-6-8-15(9-7-14)17-12-19(25-23(26)18(17)13-24)16-10-20(27-2)22(29-4)21(11-16)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=MJDBAPUVKYHXJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111370 SCANS=8936 68.407387 2698.0 104.302109 3665.0 126.993248 2871.0 129.054367 5708.0 133.065033 5240.0 193.335297 2974.0 211.718765 3452.0 353.489471 2747.0 353.682434 2987.0 398.123016 5414.0 413.146423 3671951.0 431.157562 15314.0 454.173065 75987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111371 PEPMASS=779.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-ethylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O4/c1-5-14-6-8-15(9-7-14)17-12-19(25-23(26)18(17)13-24)16-10-20(27-2)22(29-4)21(11-16)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=MJDBAPUVKYHXJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111371 SCANS=8937 55.87812 3267.0 59.964489 3392.0 60.55051 3690.0 63.597889 3868.0 66.882523 3649.0 72.550133 3864.0 112.199387 3208.0 334.35437 3164.0 359.103485 97969.0 373.117676 7878.0 374.127777 31256.0 389.150726 373926.0 574.351501 3580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111372 PEPMASS=342.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino ]propanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H15N7O3/c23-12(5-6-16-13-14(24)19-15(25)22-21-13)20-18-8-9-7-17-11-4-2-1-3-10(9)11/h1-4,7-8,17H,5-6H2,(H,16,21)(H,20,23)(H2,19,22,24,25)/b18-8+ INCHIAUX=MBEYJURZBQSTJR-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111372 SCANS=8938 55.01836 12195.0 69.044861 2831.0 72.044456 3002.0 73.899429 2650.0 97.039421 3454.0 103.951843 2688.0 111.691772 2358.0 113.787292 2712.0 116.049477 4764.0 118.064934 33252.0 129.040771 12224.0 133.075974 14475.0 139.145706 2754.0 141.040726 412297.0 143.06044 345478.0 144.068146 3011.0 160.086975 1381997.0 183.051254 188303.0 185.395996 2683.0 186.066177 10129.0 197.078583 26484.0 202.09819 3679.0 214.097366 356452.0 224.964188 3110.0 246.792236 2922.0 249.029602 2851.0 304.906616 2732.0 330.813721 2804.0 342.130554 969995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111373 PEPMASS=340.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino ]propanamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H15N7O3/c23-12(5-6-16-13-14(24)19-15(25)22-21-13)20-18-8-9-7-17-11-4-2-1-3-10(9)11/h1-4,7-8,17H,5-6H2,(H,16,21)(H,20,23)(H2,19,22,24,25)/b18-8+ INCHIAUX=MBEYJURZBQSTJR-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111373 SCANS=8939 63.38028 2278.0 74.886261 2235.0 84.020119 74081.0 92.385483 2701.0 99.019943 13165.0 104.296944 2488.0 127.026131 215065.0 141.045883 58308.0 143.061249 10856.0 153.030426 3146.0 158.072479 11613.0 209.927429 4431.0 212.083038 127968.0 247.915375 2771.0 269.115479 4587.0 285.178864 2497.0 297.108734 3065.0 312.110016 9761.0 340.116364 535203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111374 PEPMASS=364.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino ]propanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H15N7O3/c23-12(5-6-16-13-14(24)19-15(25)22-21-13)20-18-8-9-7-17-11-4-2-1-3-10(9)11/h1-4,7-8,17H,5-6H2,(H,16,21)(H,20,23)(H2,19,22,24,25)/b18-8+ INCHIAUX=MBEYJURZBQSTJR-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111374 SCANS=8940 97.077583 2686.0 205.032242 3963.0 212.071335 3652.0 219.416641 2497.0 236.078842 20298.0 244.577438 2755.0 274.607361 2608.0 361.774841 2903.0 364.112488 1733730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111375 PEPMASS=681.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino ]propanamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H15N7O3/c23-12(5-6-16-13-14(24)19-15(25)22-21-13)20-18-8-9-7-17-11-4-2-1-3-10(9)11/h1-4,7-8,17H,5-6H2,(H,16,21)(H,20,23)(H2,19,22,24,25)/b18-8+ INCHIAUX=MBEYJURZBQSTJR-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111375 SCANS=8941 61.395721 2952.0 66.749634 2904.0 84.02018 47360.0 98.073112 3085.0 99.019836 4394.0 118.666039 3675.0 127.026291 126578.0 141.045822 38389.0 181.037064 4406.0 212.083023 85678.0 340.116486 729383.0 390.875946 3189.0 510.396393 3339.0 637.479309 3878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111376 PEPMASS=243.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Huperzine A CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C2C=C(C)CC1(N)c1ccc(O)nc1C2 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10?,15-/m1/s1 INCHIAUX=ZRJBHWIHUMBLCN-JYXJEATCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111376 SCANS=8942 79.054337 3222.0 105.070267 3961.0 106.065071 15780.0 110.060501 4978.0 126.055008 6885.0 134.060089 36614.0 134.096695 15969.0 146.060257 12150.0 146.143753 2941.0 158.059601 6359.0 160.077209 3425.0 170.059845 11334.0 170.096329 22154.0 172.075699 3235.0 181.101425 25946.0 183.06897 3970.0 183.102936 4075.0 184.075729 100930.0 184.113937 3156.0 187.086868 5945.0 193.088959 6488.0 196.075378 31599.0 197.083481 139953.0 198.0914 115516.0 198.126282 33741.0 208.112137 61069.0 209.096481 13951.0 210.091354 44469.0 211.099182 129198.0 213.103363 3532.0 224.10675 44011.0 226.12262 2152805.0 227.008316 3826.0 227.117599 12211.0 228.125412 14725.0 242.168198 4686.0 243.14917 2960969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111377 PEPMASS=265.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Huperzine A CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C2C=C(C)CC1(N)c1ccc(O)nc1C2 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10?,15-/m1/s1 INCHIAUX=ZRJBHWIHUMBLCN-JYXJEATCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111377 SCANS=8943 60.530239 2271.0 64.902939 2488.0 72.279411 2415.0 82.388344 2831.0 88.317192 2312.0 99.269814 2884.0 104.262527 2344.0 168.074966 2274.0 265.131104 2242312.0 283.141205 70879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111378 PEPMASS=510.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-[(4-chlorophenyl)methyl]-5-(methoxycarbonyl)-4-(3,4,5-trimethoxypheny l)-1,4-dihydropyridine-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C25H26ClNO7/c1-30-20-10-16(11-21(31-2)23(20)32-3)22-18(24(28)33-4)13-27(14-19(22)25(29)34-5)12-15-6-8-17(26)9-7-15/h6-11,13-14,22H,12H2,1-5H3 INCHIAUX=GTHXFJCXRJXGSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111378 SCANS=8944 87.82756 3474.0 156.106781 3396.0 210.264862 3606.0 230.080872 3442.0 230.515289 4099.0 242.87056 3237.0 401.486877 3679.0 495.103729 26999.0 507.162445 4817.0 510.12854 6961972.0 528.138916 196579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111379 PEPMASS=343.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11.beta.)- CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3 INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111379 SCANS=8945 58.971321 2790.0 61.028679 15310.0 62.31665 3056.0 67.05442 20595.0 69.069878 5757.0 73.614777 3199.0 74.528458 3335.0 76.304192 3216.0 78.573334 3102.0 79.054443 25080.0 80.801903 2916.0 81.069977 38637.0 83.049187 39752.0 85.064781 7326.0 87.043983 5310.0 91.054298 30637.0 92.357208 3655.0 93.069939 45516.0 95.048851 6873.0 95.085587 38904.0 97.064758 141415.0 99.043587 4912.0 101.059563 5515.0 105.069687 45440.0 107.048637 8039.0 107.085449 33167.0 109.06469 82187.0 109.100891 6037.0 111.043716 4468.0 111.079773 4565.0 117.069633 28062.0 119.085587 56992.0 121.064796 70110.0 121.100639 21985.0 123.080338 67067.0 129.069672 45795.0 131.085419 112693.0 133.064896 24930.0 133.100937 59494.0 135.080399 53926.0 135.115997 5280.0 137.05896 16958.0 137.095459 18976.0 141.069702 56767.0 142.076935 3296.0 143.085373 89609.0 145.064316 5873.0 145.100998 75421.0 147.080338 64339.0 147.116364 21492.0 149.058578 3854.0 149.096375 51844.0 151.0755 12485.0 155.085358 115523.0 157.064301 4542.0 157.101013 88793.0 159.08049 46375.0 159.116547 41577.0 161.095963 94225.0 163.074402 4546.0 163.111816 30409.0 165.090881 39589.0 167.085312 33722.0 169.100876 62658.0 171.079666 25323.0 171.116684 36185.0 173.095856 116646.0 173.132034 14496.0 175.111206 53075.0 177.090729 5087.0 179.085083 16498.0 181.101028 60975.0 183.080124 22109.0 183.116272 43094.0 185.095642 35387.0 185.132187 14883.0 187.076859 4481.0 187.11142 29302.0 189.090515 13385.0 189.126968 18454.0 191.087112 6173.0 191.105896 18800.0 193.101364 30772.0 195.097794 3939.0 195.116653 64473.0 197.096512 33887.0 197.131943 38857.0 199.111511 42106.0 199.147644 5761.0 201.090561 6482.0 201.126617 28559.0 203.106369 17752.0 205.100952 31972.0 205.120529 5011.0 206.107727 5358.0 207.116837 50186.0 209.095657 7728.0 209.131851 64932.0 211.111679 25429.0 211.14801 40589.0 213.126999 18547.0 213.164093 14038.0 215.105896 15266.0 215.142029 27576.0 217.013794 3332.0 217.101593 4779.0 217.12294 5420.0 218.109711 5012.0 219.117157 35043.0 221.094635 3852.0 221.13237 49556.0 222.139618 3708.0 223.110214 24518.0 223.148193 41190.0 224.156616 4925.0 225.127823 29655.0 225.16243 25275.0 227.142105 25691.0 227.17897 7156.0 229.121536 22597.0 230.107452 3502.0 231.115387 4186.0 231.138275 4096.0 232.124023 15888.0 233.134583 31863.0 233.155685 6293.0 235.114334 3923.0 235.119263 4504.0 235.147263 53310.0 237.126114 31711.0 237.163376 134988.0 238.135178 4985.0 238.171692 14186.0 239.142227 57227.0 239.178223 6849.0 240.150589 6758.0 241.121902 13884.0 241.15773 23947.0 243.137543 13759.0 245.131927 29781.0 246.139786 7014.0 247.147934 95398.0 249.127563 15487.0 249.163147 47278.0 251.142502 58673.0 251.178558 50503.0 253.126633 5316.0 253.158081 105223.0 255.173828 530057.0 256.124207 3967.0 257.153839 5817.0 259.146759 16947.0 261.130768 9758.0 261.163208 132383.0 263.142761 21443.0 264.15097 6708.0 265.158051 124763.0 266.16684 26692.0 267.138092 23877.0 267.173767 116354.0 269.152588 16893.0 269.189514 36153.0 271.144257 7531.0 271.172791 6323.0 273.183411 4826.0 277.158752 29006.0 279.140015 13409.0 279.173676 311196.0 281.152802 49469.0 283.16861 91144.0 285.149933 6418.0 285.184418 63198.0 289.158173 56340.0 292.145569 7416.0 292.585632 3621.0 295.168854 27951.0 297.14917 35488.0 297.184021 421302.0 299.163727 111075.0 301.180511 4921.0 307.12796 5240.0 307.168427 161982.0 310.157074 6697.0 313.178986 12999.0 315.194916 554225.0 325.179138 1059998.0 343.189819 3624614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111380 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11.beta.)- CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3 INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111380 SCANS=8946 50.301521 7863.0 55.018139 8096.0 55.05481 6732.0 56.664791 7039.0 59.073898 6801.0 61.02874 8561.0 67.054527 43321.0 69.033623 10161.0 69.070183 25238.0 70.596931 7377.0 71.049431 7210.0 75.374336 6467.0 79.054337 49968.0 81.070084 106952.0 83.049263 179029.0 83.085411 9395.0 85.06498 7931.0 87.04422 38989.0 91.054329 50221.0 93.069839 96633.0 95.049202 11350.0 95.085274 75507.0 97.064697 681978.0 99.04435 12492.0 101.05957 16579.0 104.258812 10819.0 105.06971 116253.0 107.048981 35334.0 107.085373 63943.0 109.064613 533548.0 109.100952 12258.0 111.080093 15398.0 117.069206 53865.0 119.085297 105989.0 121.064568 320975.0 121.100868 37731.0 123.080193 275638.0 123.089607 13933.0 127.074928 9915.0 129.069717 104605.0 131.049225 7853.0 131.085312 165490.0 133.064407 37389.0 133.101074 105465.0 135.080139 85831.0 135.117111 13823.0 137.096451 26073.0 141.069656 70768.0 143.085464 207787.0 145.064743 11175.0 145.100952 177314.0 147.080154 136407.0 147.116455 57992.0 149.060089 9296.0 149.0961 75857.0 151.075607 12911.0 155.085541 179214.0 157.064911 11631.0 157.100876 260133.0 159.08017 76037.0 159.116455 162799.0 161.095749 92507.0 161.132416 13475.0 163.075378 12494.0 163.111313 154575.0 167.084763 80335.0 169.086212 14487.0 169.100891 186246.0 171.080673 60747.0 171.116806 159053.0 173.095795 212708.0 173.132721 80215.0 175.111359 241324.0 177.127243 51102.0 179.085587 30847.0 179.105209 6829.0 181.101044 132552.0 183.079987 15443.0 183.116608 220208.0 185.095596 96158.0 185.132309 27023.0 187.111633 88752.0 187.147644 9688.0 189.091537 11745.0 189.12706 60581.0 191.106339 13107.0 193.101364 88681.0 193.120529 12297.0 195.081619 7582.0 195.116409 154734.0 197.095673 44397.0 197.132004 159590.0 199.111786 96034.0 199.146393 31465.0 201.090546 9193.0 201.126343 112965.0 203.106522 79930.0 205.100983 42652.0 205.120453 23474.0 206.105988 22684.0 207.116898 103809.0 207.13736 14406.0 209.096268 27567.0 209.132355 179976.0 211.111801 93244.0 211.147217 78700.0 213.127487 101489.0 215.106262 33432.0 215.142746 64690.0 217.122482 32127.0 218.107391 10837.0 219.116333 63762.0 219.137833 29918.0 221.131897 181594.0 222.138718 11890.0 223.111191 86208.0 223.148621 81730.0 225.126511 120870.0 225.164352 18001.0 227.142197 130535.0 229.122101 85841.0 229.158096 39859.0 231.137497 34924.0 232.125504 9670.0 233.131592 59713.0 233.154541 34772.0 235.110703 17144.0 235.148956 102762.0 237.126328 117486.0 237.163589 182125.0 238.133286 8311.0 239.142395 352442.0 239.17868 44304.0 240.150909 140709.0 241.121841 45735.0 241.143127 13555.0 241.159897 94317.0 243.137833 34974.0 245.130707 17441.0 246.138458 14454.0 247.147522 50849.0 249.126419 65027.0 249.162247 74284.0 251.142563 194144.0 251.178329 77007.0 252.151154 9102.0 253.12616 11442.0 253.1577 222491.0 254.166183 63672.0 255.139084 54077.0 255.173492 488204.0 257.153198 143530.0 257.189575 77162.0 261.129486 11088.0 261.163483 145720.0 263.142914 85642.0 265.126099 10022.0 265.15799 266680.0 266.165619 33740.0 267.137726 158810.0 267.173676 224194.0 269.153259 98893.0 269.18988 60989.0 270.161682 16449.0 271.169556 44573.0 273.183044 12912.0 277.158813 63270.0 279.139801 24255.0 279.173584 525337.0 281.152802 297947.0 281.185852 11138.0 283.167877 188085.0 285.147766 80457.0 285.184265 127110.0 289.157166 92899.0 295.167664 67550.0 297.148956 39158.0 297.183594 536727.0 299.163361 916553.0 300.17276 11993.0 301.178467 56199.0 307.168762 275862.0 310.156464 10890.0 313.179443 61321.0 315.194702 2108539.0 325.178955 1068396.0 325.224182 16548.0 343.189667 6872740.0 361.200012 25003784.0 362.997894 8864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111381 PEPMASS=359.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11.beta.)- CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3 INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111381 SCANS=8947 58.005489 10053.0 59.013359 12614.0 73.02903 11195.0 79.958321 2458.0 89.747643 2454.0 95.050163 3223.0 96.554779 2414.0 105.263947 3056.0 109.066269 2553.0 112.985802 2769.0 123.081718 59432.0 125.060753 2860.0 135.082184 4219.0 156.483749 2500.0 161.097275 16141.0 163.113312 3612.0 173.060196 9305.0 189.09227 232698.0 208.252777 5408.0 208.272552 5747.0 227.143555 9785.0 253.160599 6315.0 255.176529 25305.0 256.146118 23743.0 257.154968 15244.0 259.170807 3089.0 264.151825 6033.0 268.148468 5153.0 269.155365 26226.0 271.170593 87966.0 273.184784 5909.0 279.175812 14974.0 281.15744 2767.0 283.171387 19858.0 285.186462 38070.0 287.166168 47494.0 287.20047 7442.0 295.1716 4832.0 297.186035 107937.0 301.182404 22865.0 313.180939 38996.0 315.196594 51926.0 316.168701 5301.0 317.177765 19815.0 329.175537 3777.0 331.191589 389874.0 341.176178 21296.0 349.201965 5710.0 359.186615 922211.0 375.180939 19302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111382 PEPMASS=405.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11.beta.)- CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3 INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111382 SCANS=8948 54.195709 2222.0 59.013111 3125.0 60.246819 2586.0 73.028603 2967.0 73.94783 3840.0 92.372009 2973.0 95.05014 2594.0 100.697289 2780.0 123.08168 30944.0 161.097351 8734.0 189.074875 4446.0 189.092255 98087.0 200.879883 4224.0 208.665253 9591.0 208.685791 4629.0 253.158264 9682.0 255.175156 17050.0 256.14679 12635.0 258.143768 2558.0 268.869415 6386.0 269.155609 25669.0 269.185516 3883.0 271.170776 67156.0 273.185822 4402.0 279.176697 3101.0 283.170776 9872.0 285.184143 20772.0 287.164551 37758.0 295.170258 4262.0 297.186432 40964.0 301.180115 21517.0 313.181122 21127.0 315.19635 14745.0 316.168488 10625.0 317.178253 3528.0 329.174194 2930.0 331.19162 238111.0 336.855591 3394.0 341.175598 6144.0 349.204163 2973.0 359.186646 1753961.0 375.181702 5504.0 405.130463 5364.0 405.1922 162360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111383 PEPMASS=371.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)-2-{2-[(phenylmethoxy)carbonylamino]acetylamino}propanoic a cid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccc(O)cc1)N=C(O)CN=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25) INCHIAUX=YYPNBRMRXNXSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111383 SCANS=8949 64.88459 2269.0 73.993759 2616.0 82.442902 2697.0 92.427452 3336.0 99.019974 61392.0 104.341263 3171.0 111.019974 4070.0 113.036034 11898.0 119.050003 17254.0 126.660568 2177.0 163.040359 15211.0 166.924744 3820.0 174.057449 3025.0 174.101959 2194.0 176.072449 3507.0 180.067291 3133.0 192.065948 2787.0 201.066864 37211.0 219.077988 18882.0 234.910477 3192.0 250.724243 2581.0 263.067535 256748.0 269.515991 2164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111384 PEPMASS=373.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)-2-{2-[(phenylmethoxy)carbonylamino]acetylamino}propanoic a cid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccc(O)cc1)N=C(O)CN=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25) INCHIAUX=YYPNBRMRXNXSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111384 SCANS=8950 65.03904 21902.0 91.054367 1832735.0 120.08075 150444.0 131.049011 3300.0 135.044357 4924.0 135.067505 24352.0 136.075607 90185.0 144.655594 2894.0 148.075607 29141.0 149.060196 5481.0 159.043823 4299.0 165.05481 4091.0 177.054764 73440.0 182.080841 35430.0 193.097137 18584.0 194.081009 4806.0 195.080933 3662.0 203.862396 2915.0 209.095963 126492.0 213.090775 89921.0 226.122375 899356.0 237.088486 39930.0 238.121155 4946.0 254.118225 5821.0 255.101181 224125.0 265.082611 5903.0 272.127686 832073.0 279.520599 3613.0 283.143616 631204.0 311.139313 30397.0 327.133728 57817.0 329.149048 1470861.0 337.689728 3532.0 355.126221 4230.0 373.137329 6045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111385 PEPMASS=395.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)-2-{2-[(phenylmethoxy)carbonylamino]acetylamino}propanoic a cid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccc(O)cc1)N=C(O)CN=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25) INCHIAUX=YYPNBRMRXNXSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111385 SCANS=8951 56.28392 2553.0 58.319778 2820.0 62.41534 2967.0 65.945633 2789.0 66.778557 3205.0 82.441521 3315.0 91.054352 32465.0 103.02002 2857.0 104.339699 3530.0 128.567444 2680.0 128.966034 2984.0 132.326523 2743.0 151.672699 3220.0 157.43515 3373.0 158.057526 33720.0 188.068497 4662.0 204.062912 11670.0 232.057709 600534.0 287.062286 4311.0 351.130951 27810.0 395.120941 5224431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111386 PEPMASS=743.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)-2-{2-[(phenylmethoxy)carbonylamino]acetylamino}propanoic a cid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccc(O)cc1)N=C(O)CN=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25) INCHIAUX=YYPNBRMRXNXSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111386 SCANS=8952 57.014271 4005.0 71.024368 5408.0 75.915771 4693.0 78.247566 3737.0 81.992989 3870.0 84.009003 28791.0 93.034599 8775.0 99.019997 708806.0 110.012253 47831.0 111.019943 46827.0 112.027893 4826.0 113.035683 105855.0 119.050247 223694.0 119.059998 7746.0 123.090027 4016.0 157.026047 15069.0 158.061157 7882.0 160.041077 5511.0 162.055527 21394.0 163.025833 7537.0 163.040314 192586.0 163.055801 7441.0 174.056091 43591.0 175.087708 79469.0 176.072189 46038.0 180.067276 32430.0 191.082428 18280.0 192.066711 43933.0 201.067108 476903.0 202.051559 48174.0 208.73143 31615.0 219.077774 219862.0 220.0616 5473.0 263.067566 3660555.0 307.362244 5281.0 370.610687 3954.0 371.125 1931141.0 743.256714 66447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111387 PEPMASS=190.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-(1H-indol-3-yl)acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111387 SCANS=8953 91.735268 69174.0 92.359138 87021.0 112.689568 66093.0 130.065262 66005212.0 131.069183 89484.0 133.335159 72244.0 136.178802 71129.0 153.544357 75834.0 154.609238 74976.0 162.055008 93808.0 190.086029 2604957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111388 PEPMASS=349.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carb onitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1ccc(O)cc1 INCHI=InChI=1S/C19H13FN4O2/c20-12-5-1-11(2-6-12)17-16-15(10-3-7-13(25)8-4-10)14(9-21)18(22)26-19(16)24-23-17/h1-8,15,25H,22H2,(H,23,24) INCHIAUX=CUJBWMXEYXZZJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111388 SCANS=8954 56.493919 3422.0 88.123451 3700.0 91.771568 3630.0 92.384033 5392.0 120.04422 11088.0 122.060097 40528.0 136.218201 3557.0 137.050201 22395.0 147.043854 49801.0 157.98407 4349.0 162.054535 59608.0 164.050323 5700.0 171.054489 7659.0 176.033035 20507.0 176.059067 4316.0 176.24147 4096.0 179.060577 15611.0 185.050751 7161.0 188.057388 8184.0 189.044861 31845.0 189.064148 8532.0 204.055954 42814.0 212.060654 15733.0 225.070923 6083.0 226.08049 26410.0 227.072388 4777.0 229.049667 15688.0 230.051392 16195.0 230.071442 18013.0 238.040329 34723.0 239.074234 5028.0 240.081894 57751.0 246.064133 4065.0 249.055496 51758.0 250.058731 153120.0 251.066437 7885.0 255.067245 1470007.0 256.070587 16319.0 266.058807 5709.0 267.065338 5883.0 267.093597 40393.0 283.08725 8100202.0 284.094849 145914.0 304.067078 26022.0 305.065796 3802.0 309.089905 4255.0 316.062347 16974.0 317.06427 254456.0 322.098389 46528.0 332.083099 6855.0 335.073395 4990.0 349.109192 6847916.0 376.642944 4104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111389 PEPMASS=347.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carb onitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1ccc(O)cc1 INCHI=InChI=1S/C19H13FN4O2/c20-12-5-1-11(2-6-12)17-16-15(10-3-7-13(25)8-4-10)14(9-21)18(22)26-19(16)24-23-17/h1-8,15,25H,22H2,(H,23,24) INCHIAUX=CUJBWMXEYXZZJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111389 SCANS=8955 55.16095 3175.0 57.567799 2399.0 65.014107 119034.0 66.848267 2375.0 84.469513 2324.0 105.585648 2724.0 142.029968 4489.0 144.044983 11740.0 159.029236 3839.0 183.036392 55414.0 183.05629 11201.0 187.033844 2683.0 202.042877 16337.0 210.047577 15285.0 224.063889 3582.0 225.0728 13059.0 226.042297 15906.0 233.277649 3069.0 253.052948 67301.0 264.082611 4891.0 281.073242 159224.0 291.095886 3679.0 319.087097 6282.0 320.087372 5055.0 337.993011 2850.0 347.095184 3390160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111390 PEPMASS=695.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carb onitrile CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1ccc(O)cc1 INCHI=InChI=1S/C19H13FN4O2/c20-12-5-1-11(2-6-12)17-16-15(10-3-7-13(25)8-4-10)14(9-21)18(22)26-19(16)24-23-17/h1-8,15,25H,22H2,(H,23,24) INCHIAUX=CUJBWMXEYXZZJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111390 SCANS=8956 60.92915 3043.0 67.990692 3401.0 79.387459 2903.0 92.3908 4213.0 134.209366 3433.0 163.844284 2729.0 281.073517 57189.0 347.09494 151641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111391 PEPMASS=434.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-methylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO5/c1-17-8-10-19(11-9-17)31-13-12-27-18(2)24(26(29)32-15-14-30-3)22-16-23(28)20-6-4-5-7-21(20)25(22)27/h4-11,16,28H,12-15H2,1-3H3 INCHIAUX=YUKWYFAHLXHGQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111391 SCANS=8957 55.154541 2552.0 65.443527 2625.0 68.588547 3220.0 82.396843 3140.0 83.524384 2861.0 91.054527 4128.0 95.813347 2831.0 105.069359 3331.0 107.085243 34902.0 109.961647 3155.0 128.63118 2492.0 135.080185 81893.0 157.971954 3982.0 208.075409 3670.0 222.055405 4470.0 222.090866 15282.0 223.062241 96655.0 223.098602 23420.0 224.070084 65974.0 236.069977 35447.0 250.085785 312067.0 251.092606 31200.0 330.147064 4486.0 356.394531 4268.0 358.143066 3178053.0 359.903778 3825.0 402.17334 10970.0 434.193481 113228.0 459.629333 3043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111392 PEPMASS=456.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-methylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO5/c1-17-8-10-19(11-9-17)31-13-12-27-18(2)24(26(29)32-15-14-30-3)22-16-23(28)20-6-4-5-7-21(20)25(22)27/h4-11,16,28H,12-15H2,1-3H3 INCHIAUX=YUKWYFAHLXHGQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111392 SCANS=8958 58.13414 2747.0 63.419941 2969.0 69.288002 2856.0 71.445023 2921.0 73.950111 3020.0 76.041153 2813.0 78.412033 2787.0 83.163528 2812.0 94.085114 2927.0 104.278862 4190.0 253.458115 3158.0 277.639404 3202.0 456.17749 3855578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111393 PEPMASS=432.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-methylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO5/c1-17-8-10-19(11-9-17)31-13-12-27-18(2)24(26(29)32-15-14-30-3)22-16-23(28)20-6-4-5-7-21(20)25(22)27/h4-11,16,28H,12-15H2,1-3H3 INCHIAUX=YUKWYFAHLXHGQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111393 SCANS=8959 53.085251 2544.0 73.968536 2710.0 82.415962 3745.0 92.39801 3954.0 107.050102 10624.0 110.446823 2339.0 118.852463 2530.0 158.008926 3223.0 185.420456 2421.0 194.061295 26777.0 195.069122 15572.0 212.070068 3238.0 222.056656 4061.0 223.063705 5846.0 238.050659 32818.0 239.059158 20958.0 244.323318 2610.0 266.082245 15764.0 297.100586 900426.0 298.107452 5478.0 322.122009 3000.0 431.978516 16662.0 432.181732 717504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111394 PEPMASS=478.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-methylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO5/c1-17-8-10-19(11-9-17)31-13-12-27-18(2)24(26(29)32-15-14-30-3)22-16-23(28)20-6-4-5-7-21(20)25(22)27/h4-11,16,28H,12-15H2,1-3H3 INCHIAUX=YUKWYFAHLXHGQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111394 SCANS=8960 53.096619 2213.0 56.04047 2470.0 56.569809 2257.0 72.570137 2089.0 82.416283 3173.0 92.578552 2765.0 118.679802 3416.0 213.663177 2624.0 237.224075 2537.0 297.100983 28126.0 342.869232 2888.0 426.223114 3000.0 432.18158 33626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111395 PEPMASS=378.896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-2-(4-bromophenyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(Br)cc2)oc2ccc(Br)cc12 INCHI=InChI=1S/C15H8Br2O2/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8H INCHIAUX=YCZRTOOLBBTTDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111395 SCANS=8961 55.555038 3381.0 56.80579 3131.0 69.606339 2927.0 79.560249 3299.0 89.215027 3162.0 92.380074 4020.0 97.791977 3306.0 104.286942 4333.0 166.892715 3007.0 180.964996 26600.0 198.937927 36299.0 199.470184 3186.0 206.944504 8049.0 221.059692 57139.0 271.949524 5631.0 271.982849 158434.0 295.398346 3641.0 297.282288 3831.0 298.969116 45302.0 299.977753 109495.0 326.257751 3887.0 331.967072 33370.0 376.990356 4678.0 377.883057 4493.0 378.896027 9977869.0 379.264404 34033.0 419.919586 6760.0 723.438965 5135.0 729.566528 3722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111396 PEPMASS=457.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2,6-bis[(4-nitrophenyl)carbonylamino]hexanoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27) INCHIAUX=WHJBDEUJUMNSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111396 SCANS=8962 59.866322 2732.0 67.64222 3042.0 80.050323 14455.0 84.442863 2561.0 85.171341 2879.0 99.110947 2740.0 118.029877 48378.0 120.556 3431.0 122.024857 115872.0 135.056458 9791.0 136.040863 20675.0 147.033157 3745.0 148.028259 77727.0 148.040695 9988.0 149.036224 6643.0 149.048996 4875.0 151.05162 4390.0 158.009491 4668.0 165.03064 583667.0 166.014511 13062.0 175.039886 3588.0 176.072601 11340.0 178.03833 20297.0 187.052109 6431.0 203.082809 153144.0 215.08284 109433.0 218.033356 6524.0 231.077469 21204.0 258.088379 85453.0 267.112976 3160.0 334.120728 5945.0 340.254272 2884.0 353.126007 54999.0 363.111725 3723.0 381.12088 169542.0 389.439453 3068.0 397.114471 15852.0 425.110626 1067191.0 457.136841 1181952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111397 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2,6-bis[(4-nitrophenyl)carbonylamino]hexanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27) INCHIAUX=WHJBDEUJUMNSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111397 SCANS=8963 54.67691 3604.0 84.08091 125666.0 92.025703 43915.0 94.064903 15626.0 104.019234 4027.0 104.026421 16914.0 108.243584 3344.0 111.12809 3322.0 120.020348 63049.0 136.015488 7750.0 144.101669 88041.0 150.018387 2787147.0 184.113159 3525.0 191.094147 36750.0 213.038742 3714.0 215.476486 4647.0 229.341873 3599.0 233.091629 4552795.0 260.10376 4590.0 292.12912 17343.0 293.112122 23183.0 351.5336 3356.0 380.405243 3585.0 399.130005 40212.0 427.123657 806530.0 441.138489 34304.0 446.709778 3564.0 459.149872 1562282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111398 PEPMASS=481.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2,6-bis[(4-nitrophenyl)carbonylamino]hexanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27) INCHIAUX=WHJBDEUJUMNSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111398 SCANS=8964 63.304192 2952.0 79.598198 4041.0 92.391296 3437.0 142.685577 3496.0 155.130814 3808.0 435.144592 6490.0 465.137421 3830.0 478.408997 12838.0 481.132111 8469616.0 483.885864 10874.0 502.843658 4119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111399 PEPMASS=503.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2,6-bis[(4-nitrophenyl)carbonylamino]hexanoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27) INCHIAUX=WHJBDEUJUMNSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111399 SCANS=8965 80.035378 2701.0 80.05024 2687.0 84.452827 2414.0 85.52388 2475.0 104.308563 3419.0 104.988876 2612.0 118.029533 2792.0 118.676071 2626.0 122.024834 19521.0 147.636383 2566.0 148.028397 10320.0 151.462967 3137.0 158.001724 2855.0 165.030731 109315.0 203.082886 33334.0 207.742966 4508.0 207.766983 14556.0 215.082886 14036.0 231.078339 3628.0 258.089203 14978.0 303.221375 3431.0 353.124329 4148.0 381.121368 20714.0 425.057495 2795.0 425.110504 184817.0 457.136749 484767.0 470.613983 2789.0 502.984802 2969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111400 PEPMASS=337.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dicumarol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111400 SCANS=8966 53.538448 2666.0 57.676079 2643.0 61.24078 2601.0 68.997391 6124.0 77.467789 3008.0 91.054092 5577.0 95.049271 22965.0 107.048882 38109.0 111.322731 3085.0 118.648567 4112.0 119.048958 3465.0 121.028168 63007.0 142.074875 2728.0 163.038742 5163304.0 175.038727 529648.0 185.393661 3042.0 217.436981 3248.0 293.098572 7394.0 321.095245 13815.0 322.102356 19598.0 337.069885 2108110.0 337.122345 122543.0 337.17215 43261.0 337.232819 42815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111401 PEPMASS=335.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dicumarol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111401 SCANS=8967 72.046837 2125.0 92.389542 2284.0 100.385941 2489.0 117.034248 4868.0 118.297432 2242.0 139.946579 2257.0 161.024292 531402.0 258.28537 2312.0 291.890808 2329.0 335.056793 4102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111402 PEPMASS=346.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=JXSWMXARKJHFCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111402 SCANS=8968 50.5383 2757.0 58.016769 3363.0 82.403419 3738.0 118.662979 3906.0 120.149559 3422.0 121.05249 12014.0 121.063248 3458.0 123.067436 5998.0 132.0439 12910.0 133.051849 4278.0 136.075546 55404.0 147.066925 7097.0 149.045715 12824.0 150.053772 4528.0 151.061371 16336.0 162.053772 7356.0 163.060944 4370.0 164.069534 12052.0 181.017487 292798.0 195.033264 1366627.0 197.221252 3210.0 198.43512 3600.0 208.004425 3875.0 209.22644 6996.0 213.043839 6826.0 222.171005 6383.0 223.028046 6846833.0 223.890686 4531.0 236.060364 3780.0 328.085785 34609.0 346.095886 322502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111403 PEPMASS=344.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=JXSWMXARKJHFCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111403 SCANS=8969 55.784069 2563.0 65.891502 2526.0 73.748062 3078.0 73.973068 3729.0 79.029961 11676.0 82.420326 2974.0 92.401718 2963.0 101.119827 2457.0 104.312599 3462.0 106.040977 4356.0 134.023682 6372.0 149.04689 669646.0 149.697922 2840.0 152.0289 9840.0 158.007507 4190.0 161.048752 4706.0 165.042557 10161.0 179.003632 35992.0 180.0112 805868.0 181.018982 149487.0 185.210205 2868.0 193.01857 16365.0 194.028061 82915.0 195.034637 399101.0 221.013977 78602.0 255.076324 37967.0 270.09967 566341.0 301.076813 4534.0 344.082275 829950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111404 PEPMASS=368.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=JXSWMXARKJHFCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111404 SCANS=8970 53.192799 3114.0 57.307732 2862.0 73.959297 3778.0 82.402527 3096.0 82.409897 3107.0 86.474319 2818.0 98.906677 3117.0 137.85437 2909.0 169.140274 2965.0 173.043594 20953.0 186.052185 5181.0 188.030029 4036.0 204.007446 123124.0 212.942001 3306.0 213.038177 4675.0 217.01564 24088.0 218.023132 156668.0 245.009827 100855.0 272.608307 2775.0 276.085968 3535.0 353.055023 18282.0 360.366882 3410.0 360.414642 3114.0 366.259918 6871.0 368.078125 5943582.0 369.90683 11373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111405 PEPMASS=689.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=JXSWMXARKJHFCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111405 SCANS=8971 66.053612 2931.0 82.422722 2667.0 94.394783 2833.0 116.767708 3074.0 149.046906 29174.0 180.011185 33515.0 195.034805 6859.0 248.141678 3896.0 259.393158 3593.0 270.099274 19691.0 277.486816 3062.0 303.26059 3411.0 344.082703 137931.0 491.289825 2965.0 698.170654 3015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111406 PEPMASS=382.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]-N- benzylcarboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(O)=NCc2ccccc2)ccc1O INCHI=InChI=1S/C21H23N3O4/c1-3-28-17-11-15(9-10-16(17)25)19-18(13(2)23-21(27)24-19)20(26)22-12-14-7-5-4-6-8-14/h4-11,19,25H,3,12H2,1-2H3,(H,22,26)(H2,23,24,27) INCHIAUX=SEWZRBLHMWLQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111406 SCANS=8972 53.113461 2532.0 57.199242 3296.0 82.40316 2944.0 84.044601 21560.0 91.054459 344511.0 92.380081 2912.0 94.029198 2579.0 96.008133 4890.0 96.044609 12703.0 99.68512 2883.0 100.255112 2743.0 104.291321 3467.0 106.065277 28092.0 108.080872 195360.0 112.021339 2738.0 130.161514 3212.0 134.393616 2695.0 136.485001 3020.0 136.664932 2714.0 137.034668 475519.0 139.050369 84817.0 161.059601 4744.0 163.038727 3267.0 166.08696 20601.0 184.076263 3927.0 186.055573 4658.0 189.091461 23306.0 191.070099 44577.0 191.117905 3999.0 204.101883 54943.0 212.993515 2906.0 215.069427 24259.0 217.085312 19557.0 227.081482 16372.0 232.096909 79604.0 234.112946 22621.0 244.108063 1743208.0 245.332153 2726.0 249.120697 3383.0 256.13327 159725.0 271.386749 2838.0 275.103302 6218.0 293.116882 4832.0 322.143524 147779.0 339.170288 241744.0 365.149597 15573.0 382.028503 13042.0 382.172394 50363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111407 PEPMASS=380.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]-N- benzylcarboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(O)=NCc2ccccc2)ccc1O INCHI=InChI=1S/C21H23N3O4/c1-3-28-17-11-15(9-10-16(17)25)19-18(13(2)23-21(27)24-19)20(26)22-12-14-7-5-4-6-8-14/h4-11,19,25H,3,12H2,1-2H3,(H,22,26)(H2,23,24,27) INCHIAUX=SEWZRBLHMWLQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111407 SCANS=8973 66.774658 3246.0 69.20327 2650.0 81.38768 2785.0 82.438309 2978.0 109.029243 6463.0 109.041237 5304.0 117.629044 3155.0 120.447983 2680.0 124.730118 2604.0 124.845917 2836.0 134.172577 2619.0 137.060928 11143.0 150.568848 2723.0 158.043137 3095.0 173.048309 4140.0 174.956421 3192.0 175.064041 63508.0 175.960281 4520.0 176.071762 164087.0 199.088608 6880.0 204.103088 328803.0 226.087448 5770.0 242.093643 87086.0 247.108353 3335.0 254.11882 28962.0 291.114319 42469.0 293.094452 49774.0 307.068268 6464.0 307.109039 255989.0 308.116791 280669.0 309.088654 4872.0 309.124603 223463.0 337.15625 2815457.0 352.130646 14533.0 380.161865 837889.0 475.737396 3638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111408 PEPMASS=426.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]-N- benzylcarboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(O)=NCc2ccccc2)ccc1O INCHI=InChI=1S/C21H23N3O4/c1-3-28-17-11-15(9-10-16(17)25)19-18(13(2)23-21(27)24-19)20(26)22-12-14-7-5-4-6-8-14/h4-11,19,25H,3,12H2,1-2H3,(H,22,26)(H2,23,24,27) INCHIAUX=SEWZRBLHMWLQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111408 SCANS=8974 73.979431 3269.0 82.498352 2911.0 104.320732 2637.0 136.255753 3103.0 166.832809 2505.0 175.063766 2933.0 176.072128 13945.0 178.354385 2534.0 197.954193 2582.0 204.103149 30515.0 210.499741 2586.0 273.48111 2544.0 274.1185 2586.0 307.10788 22179.0 308.117523 23770.0 309.125122 15169.0 337.155914 152089.0 380.161591 168556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111409 PEPMASS=404.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]-N- benzylcarboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(O)=NCc2ccccc2)ccc1O INCHI=InChI=1S/C21H23N3O4/c1-3-28-17-11-15(9-10-16(17)25)19-18(13(2)23-21(27)24-19)20(26)22-12-14-7-5-4-6-8-14/h4-11,19,25H,3,12H2,1-2H3,(H,22,26)(H2,23,24,27) INCHIAUX=SEWZRBLHMWLQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111409 SCANS=8975 54.156288 2503.0 82.403168 3009.0 83.568039 3147.0 104.292061 3346.0 109.598999 2578.0 132.976181 2625.0 148.817657 3023.0 156.734497 2907.0 157.978561 3369.0 239.07814 3226.0 242.563492 2645.0 291.716522 2683.0 311.1315 2689.0 361.152466 49486.0 404.157898 3273223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111410 PEPMASS=476.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dime thylhydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H18BrN5O3S/c1-9-13(23-18(28-9)12-7-11(20)5-6-14(12)27-4)8-29-19-24-15-16(25(19)3)21-10(2)22-17(15)26/h5-7H,8H2,1-4H3,(H,21,22,26) INCHIAUX=PRNAQHLYVJWCIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111410 SCANS=8976 67.814072 3720.0 69.033821 48352.0 73.02771 4619.0 82.065117 4780.0 83.815331 4145.0 84.460968 4212.0 86.129753 4028.0 89.680443 6149.0 89.685654 6424.0 96.044411 5411.0 108.956589 4630.0 131.048859 21451.0 132.056824 78702.0 133.051132 31927.0 146.072342 5485.0 158.059555 30627.0 159.06781 201555.0 172.074432 7941.0 173.083267 19755.0 174.067123 17420.0 174.864761 5056.0 183.066055 5323.0 184.075302 54888.0 184.940781 4779.0 184.959702 145219.0 196.948135 10615.0 197.048721 127750.0 200.071396 8777.0 201.078476 22173.0 208.959244 64498.0 209.969833 12370.0 210.975098 5482.0 211.970245 1316592.0 212.332199 7176.0 212.955322 7287.0 222.975388 41753.0 229.980164 21062.0 235.96933 5481.0 236.977646 17802.0 237.985703 309886.0 249.984634 49509.0 250.970093 5521.0 252.996475 8845.0 262.997162 6128.0 264.97171 36084.0 265.076569 10608.0 265.979767 10013.0 278.790741 19588.0 279.996246 17854416.0 281.209045 21481.0 281.241699 5531.0 321.022217 181609.0 340.054626 19393.0 427.862549 5348.0 439.065918 5302.0 473.361938 7789.0 476.03775 10493730.0 478.728882 8062.0 638.867493 5968.0 676.605896 5581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111411 PEPMASS=498.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dime thylhydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H18BrN5O3S/c1-9-13(23-18(28-9)12-7-11(20)5-6-14(12)27-4)8-29-19-24-15-16(25(19)3)21-10(2)22-17(15)26/h5-7H,8H2,1-4H3,(H,21,22,26) INCHIAUX=PRNAQHLYVJWCIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111411 SCANS=8977 52.684792 3247.0 54.588459 3215.0 56.67828 3226.0 73.947357 3396.0 92.369652 5636.0 132.056519 7011.0 158.059738 5547.0 159.067993 25751.0 184.075378 5517.0 184.958954 17266.0 205.048233 3425.0 208.959106 4136.0 211.970154 159121.0 218.022949 488608.0 219.030807 535236.0 237.986328 36369.0 279.996216 905280.0 287.928802 6173.0 287.962097 90231.0 482.995819 169625.0 495.089233 3956.0 495.163849 7345.0 498.019806 7135083.0 500.899475 8292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111412 PEPMASS=474.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dime thylhydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H18BrN5O3S/c1-9-13(23-18(28-9)12-7-11(20)5-6-14(12)27-4)8-29-19-24-15-16(25(19)3)21-10(2)22-17(15)26/h5-7H,8H2,1-4H3,(H,21,22,26) INCHIAUX=PRNAQHLYVJWCIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111412 SCANS=8978 69.712433 2609.0 75.954422 2678.0 82.403488 3740.0 92.382149 3580.0 163.062531 28363.0 193.018692 12293.0 194.026611 1188164.0 195.034302 228256.0 209.050018 106759.0 263.965515 19054.0 273.905731 2845.0 276.092346 5437.0 468.180145 2921.0 474.023956 599809.0 481.624054 2772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111413 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=16-Hydroxyhexadecanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCCCCCO INCHI=InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) INCHIAUX=UGAGPNKCDRTDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111413 SCANS=8979 55.05476 54995.0 56.245892 2459.0 57.033989 12841.0 57.070381 263158.0 59.049591 6063.0 67.054611 69926.0 69.070282 254422.0 71.0495 19314.0 71.085922 234790.0 71.090492 3601.0 73.065086 11504.0 78.566803 2403.0 79.054489 28870.0 79.461189 2771.0 81.07016 196804.0 83.049522 21896.0 83.0858 275781.0 85.065163 22874.0 85.10144 145071.0 87.080872 10248.0 93.069946 93745.0 95.078712 6016.0 95.08564 170699.0 97.064819 103495.0 97.101242 205293.0 99.080437 24080.0 99.116959 6628.0 101.059578 21620.0 101.095993 6254.0 107.085541 108978.0 109.101089 105325.0 109.109421 2727.0 111.080482 88359.0 111.116867 60259.0 111.125763 4168.0 113.095993 15882.0 115.075417 54501.0 115.111656 6516.0 121.101151 147360.0 123.116867 98940.0 125.0961 106708.0 125.132446 18332.0 127.111656 17893.0 129.091095 44084.0 129.127167 5432.0 135.11676 208447.0 137.132401 54493.0 139.111755 117946.0 139.1483 5536.0 141.12738 10967.0 143.106689 40007.0 149.132492 198358.0 151.148422 10746.0 153.127228 109764.0 153.16394 4798.0 155.143784 3738.0 157.122375 34804.0 157.157684 2968.0 163.14798 148137.0 165.163284 4148.0 167.143036 85404.0 168.063736 2551.0 171.137558 28453.0 171.173935 5782.0 177.16362 48728.0 179.179214 4825.0 181.158646 64540.0 185.153183 23324.0 191.179657 4411.0 195.174133 18785.0 195.210175 19105.0 199.169525 22590.0 211.485504 2565.0 212.108444 3156.0 213.184937 6080.0 213.220459 2870.0 219.210617 442687.0 220.824936 2974.0 237.221039 289691.0 255.23439 33826.0 276.654785 2823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111414 PEPMASS=271.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=16-Hydroxyhexadecanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCCCCCO INCHI=InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) INCHIAUX=UGAGPNKCDRTDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111414 SCANS=8980 61.389721 2320.0 67.65184 2648.0 73.059929 2268.0 73.968536 2255.0 90.955551 2234.0 92.39875 2608.0 109.885307 2812.0 131.609055 2917.0 135.533981 2635.0 161.069107 2756.0 204.990204 3309.0 225.223206 44412.0 253.217758 15101.0 267.001007 2526.0 269.212952 5824.0 270.981323 10825.0 271.228302 2111151.0 273.505768 2541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111415 PEPMASS=273.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=16-Hydroxyhexadecanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCCCCCO INCHI=InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) INCHIAUX=UGAGPNKCDRTDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111415 SCANS=8981 52.236061 2059.0 55.054779 26066.0 57.034061 3919.0 57.070389 68197.0 67.05468 21091.0 67.625572 2164.0 69.070282 70246.0 70.150261 2474.0 71.081841 3363.0 71.085953 74308.0 72.456749 2503.0 73.06517 4047.0 74.079369 2100.0 79.054367 4800.0 81.070183 55458.0 83.0494 2730.0 83.080727 3510.0 83.085854 85246.0 85.06501 4568.0 85.101433 41940.0 93.070152 24864.0 95.085617 53516.0 97.065002 27214.0 97.101303 74439.0 99.080292 4238.0 101.059311 5887.0 107.085487 25450.0 107.606651 2403.0 109.101357 40102.0 111.080551 31531.0 111.116432 16761.0 113.096321 3269.0 115.075417 21615.0 121.101303 45518.0 123.116951 33675.0 125.096222 34733.0 125.131889 9714.0 129.090607 16914.0 135.080734 3230.0 135.116852 70633.0 137.132996 20652.0 139.018494 2409.0 139.111755 48855.0 143.106461 16024.0 149.13269 66564.0 151.148315 3321.0 153.127441 39722.0 157.121933 16169.0 157.985306 2575.0 163.148102 42594.0 167.142853 35295.0 171.137726 15579.0 171.173935 4874.0 177.162842 15476.0 181.159149 24888.0 185.153412 12036.0 189.611877 2271.0 195.173996 4439.0 195.211105 3967.0 199.168594 4942.0 219.210632 165991.0 237.221054 151663.0 238.448853 3689.0 255.231628 25018.0 270.285187 2286.0 273.166718 32367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111416 PEPMASS=461.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111416 SCANS=8982 56.43816 7618.0 58.06551 180168.0 64.242523 6842.0 70.065407 34372.0 72.044403 12693.0 74.06044 12108.0 83.01281 40391.0 84.044533 15590.0 86.060089 196844.0 92.452263 8259.0 98.059967 589533.0 101.642181 7631.0 104.272682 7795.0 109.280083 7029.0 124.075256 7930.0 125.023453 30778.0 126.054893 217385.0 128.070572 12235.0 135.006897 10828.0 136.197968 9806.0 137.022797 12680.0 140.069794 9902.0 141.017426 7127.0 144.065231 10492.0 151.002411 11189.0 152.034561 15616.0 152.069962 15448.0 153.017822 55308.0 154.049622 837772.0 156.063965 8015.0 156.373795 8403.0 166.997284 15302.0 169.012955 7668.0 170.044342 49967.0 172.060196 126831.0 173.059357 26782.0 174.067139 28883.0 175.075058 14060.0 178.997116 31340.0 180.065079 113675.0 181.012878 18422.0 187.075165 56462.0 191.139847 8079.0 196.060211 48977.0 198.05632 12216.0 198.075745 178079.0 201.05426 1654191.0 202.591492 6636.0 203.06955 8798.0 208.060089 309089.0 211.075424 54856.0 211.93808 8271.0 213.054306 267813.0 214.062302 15118.0 223.074371 12203.0 224.054337 17177.0 226.070496 601800.0 229.049088 11760.0 231.064224 9052.0 239.07016 172556.0 241.048538 38580.0 242.057114 8374.0 243.096573 43845.0 249.053802 8211.0 251.069122 43247.0 253.046921 10073.0 255.063965 37927.0 256.073792 8899.0 257.043701 128141.0 257.079681 54992.0 258.051392 14033.0 259.059662 15390.0 263.069794 75683.0 265.050354 12849.0 265.089478 7734.0 267.064453 276400.0 268.036285 45920.0 269.07959 36883.0 270.055511 14294.0 273.075989 123027.0 277.046082 7991.0 279.063873 170540.0 281.042267 39670.0 281.07959 28889.0 283.059418 840992.0 285.074371 132826.0 291.06485 120217.0 293.080353 28177.0 294.050171 15438.0 295.058075 53842.0 297.073944 44274.0 297.105347 12304.0 301.070618 73963.0 302.55426 7647.0 307.058838 278512.0 308.066559 9484.0 309.074432 91904.0 312.121704 154932.0 317.043335 44449.0 319.058807 90877.0 322.046387 84292.0 325.070923 70978.0 335.053986 345963.0 335.098633 14151.0 337.069702 1469936.0 348.022675 10711.0 350.04129 403693.0 353.065277 134303.0 362.101257 33613.0 363.048981 253846.0 364.117523 17162.0 365.064667 1214685.0 375.072632 18490.0 376.08136 14238.0 380.117737 53721.0 381.059509 751978.0 390.097748 52530.0 391.104065 17454.0 393.084106 40465.0 398.085876 261481.0 399.068329 32276.0 407.120239 29813.0 408.10672 556686.0 423.851532 12209.0 425.132996 38184.0 426.117279 12486151.0 443.143921 6447232.0 444.127808 3006911.0 461.154449 8641792.0 462.137787 51282.0 486.171417 8390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111417 PEPMASS=459.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111417 SCANS=8983 68.416 2905.0 84.008858 4176.0 87.009216 22766.0 92.379692 4051.0 95.013657 15374.0 96.992813 3960.0 99.00927 7605.0 100.076569 3792.0 109.029648 12093.0 111.008919 42731.0 118.659042 4886.0 123.008797 6238.0 124.016449 7115.0 124.988052 6831.0 125.024483 22300.0 125.071663 13470.0 126.055717 4776.0 134.0242 4897.0 135.008896 4952.0 135.045395 38959.0 136.217667 3436.0 137.024094 13372.0 138.031998 3899.0 140.071243 6410.0 142.01474 154871.0 142.998627 23523.0 147.044952 3591.0 150.019379 14556.0 151.004028 5637.0 151.027664 36977.0 152.071335 5393.0 155.280151 3621.0 159.045517 12658.0 161.024643 35966.0 163.003601 14133.0 163.027115 12373.0 163.039993 55371.0 164.012085 27411.0 164.071289 15712.0 167.022675 6024.0 168.030441 44582.0 168.066055 16077.0 169.062515 17544.0 173.024826 5697.0 173.060837 44919.0 174.031906 14927.0 179.022812 3836.0 180.030502 28268.0 180.066391 4789.0 181.038132 60592.0 182.082092 15370.0 183.079773 3514.0 184.024933 4475.0 185.060226 5676.0 187.03981 20776.0 188.047455 13167.0 189.055878 36177.0 190.049942 4838.0 191.034058 3636.0 195.016953 3771.0 195.041321 4953.0 195.07724 15984.0 196.025513 24868.0 199.075699 23595.0 201.03595 6006.0 201.055969 122834.0 203.071625 56661.0 207.078552 24814.0 208.061905 6215.0 209.060608 5295.0 210.065994 14210.0 211.03775 3145.0 211.074966 23383.0 212.019638 3331.0 212.048401 3781.0 213.054901 4505.0 213.088562 16059.0 219.065521 5729.0 223.076157 14493.0 224.04718 4334.0 225.05661 14742.0 225.088593 29353.0 227.035843 3861.0 227.071732 43048.0 229.050919 18148.0 233.045853 15325.0 237.05603 4061.0 239.071213 14174.0 241.087006 6799.0 243.066284 23044.0 245.045792 81403.0 245.076172 5844.0 247.062424 18676.0 249.056046 13253.0 251.070618 5643.0 252.042816 6308.0 253.051285 52246.0 253.082443 6461.0 254.057602 6793.0 255.06633 31658.0 256.038391 12390.0 263.071655 7694.0 265.08667 5867.0 266.060974 12183.0 267.06662 99596.0 270.052032 3480.0 271.061127 59544.0 271.09671 13377.0 273.076111 4230.0 274.048065 7549.0 277.049469 5456.0 279.065582 4923.0 281.07959 4948.0 283.060699 15305.0 284.128662 5369.0 285.0755 6287.0 289.072296 129466.0 291.066437 25720.0 292.072906 4931.0 295.060974 7368.0 297.076538 21481.0 298.107452 5873.0 300.124817 6344.0 307.060699 12326.0 309.078339 38788.0 310.084717 5395.0 310.145721 20137.0 311.056458 28173.0 311.090546 3737.0 312.124237 58156.0 314.102478 23177.0 316.116302 3782.0 327.087402 15615.0 328.095215 5161.0 331.807495 3448.0 334.072235 4627.0 335.057007 16915.0 336.125 18158.0 352.08139 23597.0 352.125916 4871.0 353.093506 76087.0 354.075836 16002.0 354.134949 38078.0 356.11496 15408.0 368.079956 7420.0 370.089844 36004.0 371.103027 78019.0 372.146362 35868.0 374.124756 786376.0 378.06134 5691.0 379.127045 7783.0 380.112549 25992.0 386.084564 3600.0 396.071472 11444.0 397.141144 47575.0 398.124878 62601.0 415.151184 141988.0 416.135437 306269.0 423.118317 4045.0 424.103851 7712.0 441.131989 34221.0 442.114685 581310.0 459.141449 2756717.0 460.125427 92371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111418 PEPMASS=443.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111418 SCANS=8984 58.065559 34417.0 71.012497 4508.0 72.04409 3110.0 72.452477 2738.0 82.387772 4155.0 83.012733 9705.0 86.060112 36130.0 88.391197 2916.0 98.05999 98636.0 104.273804 2985.0 123.007812 3634.0 125.022324 4472.0 126.054703 42640.0 135.006485 4835.0 136.1931 5018.0 153.01741 5146.0 154.049637 133086.0 162.905151 3058.0 166.995804 3830.0 169.011566 4567.0 172.060654 23718.0 173.058212 7803.0 174.067368 4873.0 178.050201 4149.0 178.996094 13767.0 180.064072 17212.0 187.074478 13580.0 196.059784 4481.0 198.075684 29448.0 201.054352 356477.0 208.060272 55183.0 211.074921 7506.0 213.033783 3750.0 213.054321 80673.0 223.075699 4460.0 226.047958 5061.0 226.070724 97376.0 227.068237 3914.0 239.070053 41081.0 241.048248 7522.0 243.096893 7949.0 250.659042 3362.0 251.068634 5076.0 253.048141 3342.0 255.061874 4053.0 257.042572 27117.0 257.074646 5395.0 263.068909 12510.0 267.064911 43532.0 268.03537 7321.0 269.080261 4292.0 273.074493 20926.0 279.065186 33674.0 281.044769 5797.0 281.081055 4551.0 283.059753 181602.0 285.076447 22729.0 291.064056 16864.0 295.058258 17744.0 297.072235 6380.0 301.069519 26142.0 307.059143 62858.0 309.073425 16768.0 312.123047 25175.0 317.044861 4141.0 319.059998 16911.0 319.130463 3751.0 322.046783 20817.0 325.068848 4109.0 335.054993 76485.0 337.069885 259276.0 350.040894 91505.0 353.06485 21653.0 362.102631 4577.0 363.049469 56665.0 365.064697 216154.0 380.113007 12191.0 381.059906 201951.0 390.097534 6222.0 398.086395 98707.0 399.071289 13620.0 408.107361 160031.0 425.131714 4133.0 426.117401 3158833.0 443.144043 2121089.0 444.128265 27399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111419 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-HYDROXYBENZOIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)cc1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111419 SCANS=8985 51.899349 67066.0 73.965912 86247.0 88.750153 70421.0 92.390984 66450.0 93.034569 26468002.0 121.494629 75162.0 137.01268 147516.0 137.02449 3654859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111420 PEPMASS=139.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-HYDROXYBENZOIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)cc1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111420 SCANS=8986 53.03931 93709.0 59.796711 4579.0 65.039253 5695.0 67.054916 7090.0 75.6772 3831.0 84.015556 7719.0 93.020538 5423.0 95.049622 1432469.0 105.045059 18868.0 111.044273 16765.0 114.723251 4270.0 115.034912 4513.0 121.028587 676963.0 125.502892 4147.0 139.038986 456537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111421 PEPMASS=301.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-phenyl-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino]pro panamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccccc1 INCHI=InChI=1S/C13H14N6O3/c1-8(15-10-12(21)16-13(22)19-17-10)11(20)18-14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-7+ INCHIAUX=UWYJJBNHEBMUFA-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111421 SCANS=8987 67.029747 21609.0 68.085533 2531.0 69.008858 3129.0 69.367287 2249.0 71.339249 2431.0 83.064423 2390.0 84.020119 26265.0 85.978996 2226.0 91.055283 2295.0 92.386124 3094.0 95.025047 4165.0 110.035988 5220.0 111.019859 3548.0 112.015289 4611.0 112.051613 327378.0 119.061501 22804.0 125.035896 4382.0 126.018761 9608.0 127.026062 16450.0 131.597092 2462.0 136.22641 2638.0 137.415405 2364.0 138.031189 17324.0 153.041824 46867.0 154.049591 5544.0 155.057755 10373.0 157.988342 3429.0 164.927643 18359.0 168.041748 3266.0 181.036789 324543.0 196.047577 8767.0 198.062958 11046.0 215.093964 11462.0 258.09967 124168.0 301.105621 947637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111422 PEPMASS=303.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-phenyl-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino]pro panamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccccc1 INCHI=InChI=1S/C13H14N6O3/c1-8(15-10-12(21)16-13(22)19-17-10)11(20)18-14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-7+ INCHIAUX=UWYJJBNHEBMUFA-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111422 SCANS=8988 69.008774 3547.0 71.747017 2742.0 79.054443 5781.0 84.055862 40734.0 84.960121 5744.0 87.649773 2468.0 91.054802 4017.0 104.049553 47965.0 106.065193 45828.0 108.487083 2767.0 117.276466 3056.0 121.076103 2163047.0 138.029663 12036.0 140.547714 2584.0 147.091644 160534.0 153.040756 52843.0 155.056412 1563686.0 159.065704 10154.0 175.086716 72917.0 181.035416 64032.0 183.051254 118212.0 198.062485 11954.0 213.296875 2971.0 232.082397 13761.0 238.873413 3359.0 256.883453 12843.0 271.082825 16883.0 273.654724 2880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111423 PEPMASS=325.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-phenyl-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino]pro panamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccccc1 INCHI=InChI=1S/C13H14N6O3/c1-8(15-10-12(21)16-13(22)19-17-10)11(20)18-14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-7+ INCHIAUX=UWYJJBNHEBMUFA-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111423 SCANS=8989 60.57217 2178.0 73.956741 3072.0 104.291313 2800.0 131.579254 2248.0 146.882828 2750.0 183.984634 2453.0 325.101715 742378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111424 PEPMASS=603.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-phenyl-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino]pro panamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccccc1 INCHI=InChI=1S/C13H14N6O3/c1-8(15-10-12(21)16-13(22)19-17-10)11(20)18-14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-7+ INCHIAUX=UWYJJBNHEBMUFA-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111424 SCANS=8990 53.114429 2716.0 58.77079 2628.0 63.525768 2496.0 65.947472 2929.0 80.903999 2869.0 84.433769 2598.0 108.071548 2565.0 112.05188 27997.0 118.67379 2902.0 121.4216 2709.0 167.399948 2698.0 181.037064 15417.0 194.929169 2632.0 301.105438 139551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111425 PEPMASS=351.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=33993-25-8 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3ccccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=MWHKPYATGMFFPI-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111425 SCANS=8991 54.882881 2008.0 59.013302 3330.0 71.013496 3989.0 82.400146 2804.0 84.407173 3086.0 90.03566 2270.0 92.378937 3033.0 101.024368 19003.0 104.286003 2299.0 110.980553 2249.0 112.191628 2200.0 113.024178 14434.0 118.653801 2332.0 129.019104 2644.0 130.669174 2781.0 136.209198 3004.0 143.050095 472507.0 157.648422 2470.0 161.045395 178922.0 214.926697 5186.0 282.910156 3027.0 305.102814 96907.0 351.108368 24684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111426 PEPMASS=329.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=33993-25-8 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3ccccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=MWHKPYATGMFFPI-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111426 SCANS=8992 65.889008 3072.0 66.740517 3953.0 73.949753 3919.0 78.174042 2760.0 79.021477 3552.0 92.745132 2689.0 98.984047 33868.0 129.935089 2712.0 136.201523 3159.0 153.302368 3285.0 174.991486 6899.0 176.988037 3180.0 179.957062 3254.0 185.041992 34811.0 215.12442 3613.0 327.562561 4449.0 329.099213 8805679.0 347.109039 5987.0 353.745544 3528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111427 PEPMASS=305.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=33993-25-8 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3ccccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=MWHKPYATGMFFPI-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111427 SCANS=8993 52.632568 2506.0 59.013329 30794.0 66.153473 3035.0 71.013489 67636.0 72.992821 5928.0 73.029213 26730.0 82.405838 2937.0 83.013603 5244.0 85.029297 27500.0 87.008743 3727.0 89.02417 5670.0 90.435783 3009.0 92.382927 2921.0 95.013947 3898.0 97.029091 3297.0 99.008682 13829.0 101.024406 164810.0 113.024529 131661.0 118.65905 2791.0 129.018951 4485.0 141.403015 3665.0 143.050354 3533290.0 146.961258 160892.0 149.933334 2704.0 161.045685 526878.0 172.268341 2522.0 174.956192 688707.0 209.362701 10541.0 220.930374 3349.0 248.924759 3872.0 276.917664 5243.0 304.851349 3883.0 304.914093 114784.0 305.104095 5595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111428 PEPMASS=353.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[e]1,4-dioxan-6-yl)-2-oxoethyl)-3-methyl-1,3-dihydroquinazoli ne-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2ccccc2n(CC(=O)c2ccc3c(c2)OCCO3)c1=O INCHI=InChI=1S/C19H16N2O5/c1-20-18(23)13-4-2-3-5-14(13)21(19(20)24)11-15(22)12-6-7-16-17(10-12)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3 INCHIAUX=ISIIMBVWHRPYFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111428 SCANS=8994 51.22541 2632.0 51.37804 3270.0 62.312759 2909.0 68.010536 2677.0 71.149277 2667.0 73.939629 4399.0 79.098053 2919.0 99.028931 2792.0 132.044373 727965.0 149.059753 21928.0 150.054962 120152.0 150.067093 5380.0 163.038879 1722992.0 172.025681 2897.0 182.830383 2997.0 183.077316 2961.0 189.065689 892299.0 217.060638 777451.0 241.898804 3574.0 265.072052 5154.0 278.081177 49111.0 294.075104 5918.0 296.092468 15646.0 300.51886 2797.0 322.070496 486737.0 353.112701 3050160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111429 PEPMASS=375.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[e]1,4-dioxan-6-yl)-2-oxoethyl)-3-methyl-1,3-dihydroquinazoli ne-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2ccccc2n(CC(=O)c2ccc3c(c2)OCCO3)c1=O INCHI=InChI=1S/C19H16N2O5/c1-20-18(23)13-4-2-3-5-14(13)21(19(20)24)11-15(22)12-6-7-16-17(10-12)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3 INCHIAUX=ISIIMBVWHRPYFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111429 SCANS=8995 59.16922 2248.0 74.073448 2731.0 82.383957 2718.0 104.268753 2755.0 109.194847 2537.0 113.246468 2565.0 144.521347 2225.0 150.196228 2430.0 175.036255 2772.0 216.912018 2568.0 363.889343 3007.0 375.094757 1606598.0 393.103333 6034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111430 PEPMASS=348.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-bromophenyl)-6-chloro-7-methylchromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(-c3ccc(Br)cc3)cc(=O)c2cc1Cl INCHI=InChI=1S/C16H10BrClO2/c1-9-6-16-12(7-13(9)18)14(19)8-15(20-16)10-2-4-11(17)5-3-10/h2-8H,1H3 INCHIAUX=UGRKPKDGOWBWIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111430 SCANS=8996 51.207001 3129.0 54.038361 3240.0 54.32378 2501.0 82.409843 3561.0 104.299339 3282.0 122.926826 2907.0 136.227066 3200.0 169.005005 22309.0 180.964233 6511.0 187.015045 4091.0 206.944748 5213.0 242.048447 11739.0 285.996002 4622.0 302.032562 4285.0 307.865845 3196.0 312.985962 33460.0 313.992676 30921.0 348.962067 6595422.0 387.540924 3092.0 556.603455 3592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111431 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-6-9(24-2)4-5-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DZWYTOFWLBKXJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111431 SCANS=8997 66.739113 4124.0 82.393639 3564.0 92.371811 4012.0 134.060394 3028.0 136.075455 3738.0 136.201569 3140.0 150.053513 5864.0 151.062103 15020.0 154.084473 4874.0 157.960129 5271.0 162.054749 13001.0 162.21524 3751.0 163.062393 45666.0 164.069534 5406.0 166.086151 7284.0 172.626678 2986.0 176.070572 3144.0 177.078934 15530.0 179.05658 23410.0 180.999405 6903.0 181.0177 232809.0 195.033478 1117256.0 213.043732 7081.0 222.168106 9426.0 223.02832 6006001.0 223.89212 13111.0 236.059479 6767.0 315.122803 3325.0 327.077362 4185.0 358.095947 22104.0 376.106995 322960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111432 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-6-9(24-2)4-5-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DZWYTOFWLBKXJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111432 SCANS=8998 57.975349 11488.0 66.752861 2848.0 73.96212 4119.0 79.02993 21328.0 88.314888 2803.0 106.041206 6113.0 118.666573 2986.0 134.023468 7506.0 149.047043 1200841.0 152.028397 23660.0 157.987289 3189.0 160.040924 2776.0 164.058151 4814.0 165.042099 27406.0 170.567947 3086.0 174.838638 3068.0 179.003693 29502.0 180.011337 1478205.0 181.019073 339516.0 181.037552 6870.0 193.018997 61892.0 193.992737 27447.0 194.841812 3338.0 195.034698 482955.0 202.847778 2728.0 209.015488 70630.0 212.185135 3127.0 213.254456 2723.0 220.657379 2876.0 221.014023 267756.0 224.038879 157158.0 270.063049 13883.0 285.087036 87386.0 300.110291 753873.0 321.677216 3063.0 331.087189 21280.0 374.093079 1746911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111433 PEPMASS=398.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-6-9(24-2)4-5-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DZWYTOFWLBKXJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111433 SCANS=8999 62.68272 3023.0 64.628273 3227.0 71.755028 2876.0 73.950768 3199.0 73.955307 3283.0 78.522629 2876.0 82.398033 4334.0 106.038177 3648.0 132.301239 3932.0 132.503098 3128.0 160.037048 3595.0 173.043259 6600.0 186.050873 24706.0 188.031113 5345.0 190.193726 3014.0 204.007492 120580.0 205.01561 13478.0 216.006958 25022.0 216.063416 3422.0 217.014481 27363.0 218.023087 307731.0 244.002548 5998.0 245.009796 147479.0 255.61821 3588.0 289.059143 3554.0 306.095734 12760.0 321.491638 3519.0 366.063904 22883.0 368.041687 242315.0 383.065643 209581.0 398.088989 6792861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111434 PEPMASS=749.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-6-9(24-2)4-5-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DZWYTOFWLBKXJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111434 SCANS=9000 66.748009 3337.0 82.403458 3748.0 104.288231 3860.0 104.296494 3407.0 149.046753 49260.0 150.71196 3451.0 150.741013 3195.0 180.011002 52781.0 181.019409 15939.0 190.275787 3308.0 195.034988 20763.0 208.00116 13551.0 220.654419 3126.0 221.013397 6770.0 300.110535 29805.0 374.092834 231632.0 512.095947 3249.0 729.441528 3821.0 735.01886 3250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111435 PEPMASS=248.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-[benzyloxycarbonyl]pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16) INCHIAUX=JXGVXCZADZNAMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111435 SCANS=9001 50.468769 2957.0 58.096611 2578.0 60.992599 72990.0 64.976532 2664.0 66.034462 63526.0 68.013939 2997.0 70.971313 2509.0 71.013786 4811.0 82.029678 20159.0 84.045303 78205.0 96.04538 18893.0 105.035019 11035.0 107.050194 251409.0 112.003983 451181.0 112.040367 656913.0 121.029449 87960.0 121.038567 5733.0 134.037369 15244.0 135.04512 188333.0 140.035294 3666777.0 149.024673 3733.0 151.039917 16025.0 157.970322 3160.0 186.092224 21314.0 243.747757 3285.0 248.09288 936541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111436 PEPMASS=250.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[benzyloxycarbonyl]pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16) INCHIAUX=JXGVXCZADZNAMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111436 SCANS=9002 59.049629 3522.0 59.72377 2420.0 65.038933 26482.0 68.049683 30631.0 70.065529 30727.0 73.818352 2753.0 82.406326 3582.0 89.032532 3190.0 89.038773 2784.0 91.054359 5357115.0 91.279289 4567.0 92.384697 3330.0 104.291977 3337.0 109.927849 3085.0 114.054939 145538.0 132.080612 6657.0 134.033295 3172.0 135.646545 2411.0 147.861557 2868.0 160.111923 84059.0 167.762558 3028.0 206.11734 649190.0 208.942963 3391.0 209.001495 5384.0 210.543167 3006.0 226.955017 4595.0 227.01062 3393.0 250.080917 6617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111437 PEPMASS=272.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[benzyloxycarbonyl]pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16) INCHIAUX=JXGVXCZADZNAMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111437 SCANS=9003 61.90844 2764.0 65.655006 2696.0 67.357269 2807.0 67.583931 2581.0 72.426666 2230.0 79.569283 2255.0 80.658592 2348.0 91.054367 40082.0 92.047302 43070.0 118.669739 3066.0 130.01799 2324.0 131.046585 6576.0 136.036591 5056.0 158.892715 2553.0 164.03183 43817.0 175.036545 118830.0 177.934662 2854.0 215.439987 3130.0 228.099152 33127.0 270.934052 3243.0 272.08905 3811600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111438 PEPMASS=497.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-[benzyloxycarbonyl]pyrrolidine-2-carboxylic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16) INCHIAUX=JXGVXCZADZNAMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111438 SCANS=9004 52.956009 2359.0 57.785419 2559.0 59.203209 2581.0 74.171043 2582.0 76.958313 2523.0 82.40892 2630.0 86.926666 2568.0 107.050507 3357.0 112.003906 10388.0 112.040367 19636.0 125.873909 2524.0 135.046265 3054.0 140.035233 76222.0 248.092712 182145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111439 PEPMASS=511.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(acetylamino)-N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}-N-(2-indol-3-y lethyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCC(=O)N(CCc1c[nH]c2ccccc12)C1(C(O)=Nc2c(C)cccc2C)CCCCC1 INCHI=InChI=1S/C29H36N4O3/c1-20-10-9-11-21(2)27(20)32-28(36)29(15-7-4-8-16-29)33(26(35)19-30-22(3)34)17-14-23-18-31-25-13-6-5-12-24(23)25/h5-6,9-13,18,31H,4,7-8,14-17,19H2,1-3H3,(H,30,34)(H,32,36) INCHIAUX=OKFCSMOGDYDQCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111439 SCANS=9005 53.956779 3569.0 60.571369 3213.0 63.211319 3839.0 98.096367 146039.0 110.096237 8682.0 122.021133 6852.0 136.282486 4338.0 140.031601 177480.0 144.080582 340290.0 151.047729 6060.0 183.089111 27053.0 195.392685 3647.0 198.087402 4698.0 212.102692 4234.0 216.087036 3738.0 238.118896 8427.0 241.169281 266029.0 243.109695 160540.0 252.135834 46558.0 253.143417 23611.0 263.151306 800920.0 282.120636 709495.0 285.132599 14558.0 360.974426 4800.0 368.194885 39100.0 412.236206 53106.0 422.217743 30172.0 493.257019 38216.0 508.288818 8985.0 511.267212 9791113.0 514.261841 16189.0 514.35199 4621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111440 PEPMASS=487.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(acetylamino)-N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}-N-(2-indol-3-y lethyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCC(=O)N(CCc1c[nH]c2ccccc12)C1(C(O)=Nc2c(C)cccc2C)CCCCC1 INCHI=InChI=1S/C29H36N4O3/c1-20-10-9-11-21(2)27(20)32-28(36)29(15-7-4-8-16-29)33(26(35)19-30-22(3)34)17-14-23-18-31-25-13-6-5-12-24(23)25/h5-6,9-13,18,31H,4,7-8,14-17,19H2,1-3H3,(H,30,34)(H,32,36) INCHIAUX=OKFCSMOGDYDQCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111440 SCANS=9006 82.446762 2884.0 98.024658 32749.0 104.347107 3158.0 120.081627 74312.0 159.092621 263075.0 162.092255 97566.0 164.072006 3560.0 179.118713 16334.0 181.098083 67460.0 209.713333 13517.0 223.108673 44738.0 239.154968 13176.0 245.165726 282770.0 257.165985 4275.0 302.187256 27450.0 324.1716 431070.0 326.18631 3814.0 344.149658 5870.0 344.197845 230830.0 366.182037 276211.0 388.239319 884499.0 445.261047 281308.0 457.269562 3176.0 486.990784 13174.0 487.271454 861207.0 611.001587 4091.0 957.361572 3368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111441 PEPMASS=533.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(acetylamino)-N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}-N-(2-indol-3-y lethyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCC(=O)N(CCc1c[nH]c2ccccc12)C1(C(O)=Nc2c(C)cccc2C)CCCCC1 INCHI=InChI=1S/C29H36N4O3/c1-20-10-9-11-21(2)27(20)32-28(36)29(15-7-4-8-16-29)33(26(35)19-30-22(3)34)17-14-23-18-31-25-13-6-5-12-24(23)25/h5-6,9-13,18,31H,4,7-8,14-17,19H2,1-3H3,(H,30,34)(H,32,36) INCHIAUX=OKFCSMOGDYDQCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111441 SCANS=9007 57.395611 2980.0 62.93972 2771.0 65.190697 2797.0 71.595543 2458.0 81.065727 2677.0 84.030403 3028.0 98.024719 5919.0 105.083603 2940.0 112.985222 3497.0 120.081642 15765.0 159.092911 47943.0 162.092117 25414.0 179.118591 3473.0 181.097855 20083.0 192.930267 3737.0 212.721115 3991.0 212.739624 2784.0 223.108032 5849.0 245.16539 67859.0 302.187622 3792.0 324.171448 81802.0 327.119537 3141.0 328.90329 3560.0 344.199005 45395.0 366.183594 58626.0 388.239044 151533.0 445.261017 61913.0 487.271332 355811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111442 PEPMASS=527.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(acetylamino)-N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}-N-(2-indol-3-y lethyl)acetamide CollisionEnergy:102040" [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCC(=O)N(CCc1c[nH]c2ccccc12)C1(C(O)=Nc2c(C)cccc2C)CCCCC1 INCHI=InChI=1S/C29H36N4O3/c1-20-10-9-11-21(2)27(20)32-28(36)29(15-7-4-8-16-29)33(26(35)19-30-22(3)34)17-14-23-18-31-25-13-6-5-12-24(23)25/h5-6,9-13,18,31H,4,7-8,14-17,19H2,1-3H3,(H,30,34)(H,32,36) INCHIAUX=OKFCSMOGDYDQCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111442 SCANS=9008 57.18848 2574.0 66.026077 2532.0 75.877022 2475.0 104.333801 4375.0 110.781227 2717.0 222.33078 2656.0 264.325531 2763.0 278.408508 3154.0 279.123108 6162.0 298.085724 13158.0 298.118744 5419.0 316.096527 4305.0 438.75238 3005.0 471.024872 2952.0 527.241455 980506.0 545.242493 4451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111443 PEPMASS=389.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-{3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-1,3,7-trihydropurin-8-y lthio}acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C18H20N4O4S/c1-4-26-13(23)10-27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3,(H,20,24,25) INCHIAUX=SYESQKTWQZBHMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111443 SCANS=9009 53.039101 11794.0 54.605301 2795.0 59.04958 4449.0 79.049698 4872.0 79.054497 53426.0 81.034111 2860.0 89.942123 3346.0 92.37233 2880.0 103.054153 32326.0 105.069847 3699397.0 105.349052 2972.0 136.205338 4917.0 146.096069 5425.0 168.14122 2806.0 168.191849 2923.0 211.02861 4558.0 225.042725 4056.0 239.022537 26360.0 267.054047 18501.0 271.118439 4525.0 297.062714 3737.0 343.084717 28895.0 389.127167 2751639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111444 PEPMASS=387.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-{3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-1,3,7-trihydropurin-8-y lthio}acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C18H20N4O4S/c1-4-26-13(23)10-27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3,(H,20,24,25) INCHIAUX=SYESQKTWQZBHMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111444 SCANS=9010 55.83823 2440.0 57.975269 186042.0 60.540981 2870.0 65.543571 2172.0 82.403389 3828.0 92.380318 3360.0 100.051163 2411.0 104.286369 3366.0 104.293472 2608.0 111.990601 2389.0 208.196259 2555.0 216.988876 4407.0 270.981659 3653.0 282.979828 12635.0 302.987671 10821.0 366.980835 4941.0 386.990479 23883.0 387.112335 32484.0 470.872559 3099.0 782.140198 2453.0 794.959229 2522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111445 PEPMASS=392.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1 INCHI=InChI=1S/C19H11BrN2O3/c20-11-5-3-4-10(8-11)15-13(9-21)18(22)25-17-12-6-1-2-7-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=YFCWSBIPWQILAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111445 SCANS=9011 64.006187 25642.0 64.87674 72716.0 65.01413 51723972.0 65.086563 13515.0 65.14817 19785.0 65.151909 66020.0 157.986206 13127.0 174.425323 12515.0 208.895676 36666.0 272.949432 190728.0 352.970123 15631.0 392.988251 7680469.0 414.907074 11306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111446 PEPMASS=395.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1 INCHI=InChI=1S/C19H11BrN2O3/c20-11-5-3-4-10(8-11)15-13(9-21)18(22)25-17-12-6-1-2-7-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=YFCWSBIPWQILAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111446 SCANS=9012 64.680031 2358.0 91.054047 3685.0 99.504509 2843.0 121.028397 41556.0 140.047455 3181.0 152.062286 3123.0 152.077347 2624.0 175.643143 2576.0 179.063721 2702.0 239.044815 2546546.0 249.053696 32531.0 250.062195 18355.0 274.961823 6687.0 316.081512 3554.0 318.971802 12413.0 328.979889 71192.0 354.038422 10087.0 367.993134 13756.0 395.001862 538825.0 395.260437 12250.0 398.907013 2698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111447 PEPMASS=428.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1 INCHI=InChI=1S/C19H11BrN2O3/c20-11-5-3-4-10(8-11)15-13(9-21)18(22)25-17-12-6-1-2-7-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=YFCWSBIPWQILAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111447 SCANS=9013 65.014198 186672.0 112.985489 11464.0 118.67337 2936.0 138.590836 2467.0 141.785248 2759.0 207.951523 3019.0 207.971741 11907.0 314.784454 2521.0 392.987915 110079.0 401.983826 3144.0 408.982941 4337.0 428.977783 31310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111448 PEPMASS=317.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1C=NN=C(O)Cc1nnc(O)nc1O INCHI=InChI=1S/C12H10N6O5/c19-10(5-8-11(20)14-12(21)17-15-8)16-13-6-7-3-1-2-4-9(7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=IVQFDCJBKFYWNV-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111448 SCANS=9014 65.998253 4777.0 80.013809 12560.0 82.405319 3106.0 83.025101 29163.0 92.384354 3970.0 96.00901 14339.0 98.024628 3086.0 104.292343 2789.0 107.012177 3007.0 108.020416 29277.0 112.985626 161461.0 117.045509 4588.0 125.022789 26081.0 126.030807 409880.0 131.561813 2608.0 132.198441 2570.0 136.040283 13365.0 145.600967 2668.0 152.010071 604097.0 157.013199 3281.0 164.045914 19402.0 168.028763 29339.0 169.037308 5284.0 180.928177 2617.0 180.973312 26498.0 248.961151 12762.0 270.063263 2587.0 274.058044 12994.0 286.392609 2530.0 317.063873 1094444.0 320.725067 2407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111449 PEPMASS=319.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1C=NN=C(O)Cc1nnc(O)nc1O INCHI=InChI=1S/C12H10N6O5/c19-10(5-8-11(20)14-12(21)17-15-8)16-13-6-7-3-1-2-4-9(7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=IVQFDCJBKFYWNV-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111449 SCANS=9015 55.029541 32386.0 65.039017 39394.0 66.739357 2517.0 78.034149 60180.0 81.722488 2757.0 83.024139 27885.0 91.041924 4756.0 92.049553 6484.0 96.044724 4265.0 101.034752 3881.0 104.28141 3238.0 108.044357 13479.0 110.932259 3141.0 117.851212 2767.0 119.036469 10512.0 126.029739 290699.0 130.904785 2749.0 134.023499 18461.0 136.039032 3691.0 137.047089 6199.0 144.040329 166563.0 149.034485 217301.0 154.024597 377078.0 166.061066 1968744.0 167.05661 4274.0 168.647797 2666.0 175.930222 2751.0 254.844849 4624.0 272.854584 4417.0 319.078033 195132.0 590.326904 3053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111450 PEPMASS=341.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1C=NN=C(O)Cc1nnc(O)nc1O INCHI=InChI=1S/C12H10N6O5/c19-10(5-8-11(20)14-12(21)17-15-8)16-13-6-7-3-1-2-4-9(7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=IVQFDCJBKFYWNV-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111450 SCANS=9016 51.140709 2606.0 51.78413 2459.0 52.58683 2276.0 84.1203 2800.0 145.622452 2517.0 175.370422 2563.0 176.006424 13431.0 185.031311 3094.0 188.042755 5986.0 211.446091 2606.0 211.958908 3600.0 320.06366 3070.0 335.93924 2533.0 341.059814 3234154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111451 PEPMASS=635.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1C=NN=C(O)Cc1nnc(O)nc1O INCHI=InChI=1S/C12H10N6O5/c19-10(5-8-11(20)14-12(21)17-15-8)16-13-6-7-3-1-2-4-9(7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=IVQFDCJBKFYWNV-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111451 SCANS=9017 60.5443 2892.0 66.749283 2522.0 82.406578 3203.0 109.891579 3051.0 109.987328 2779.0 118.414307 3134.0 118.664627 3542.0 126.031151 5738.0 129.864334 2876.0 152.010513 17785.0 234.572067 3246.0 241.179779 2896.0 312.896637 2717.0 316.892426 3314.0 317.064484 70241.0 495.585999 3306.0 507.132843 3130.0 614.200806 3666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111452 PEPMASS=420.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCn1c(C)c(C(=O)OCc2ccccc2)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C25H25NO3S/c1-3-30-14-13-26-17(2)23(25(28)29-16-18-9-5-4-6-10-18)21-15-22(27)19-11-7-8-12-20(19)24(21)26/h4-12,15,27H,3,13-14,16H2,1-2H3 INCHIAUX=ZZQCCTVQWIMHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111452 SCANS=9018 53.500019 3561.0 55.054642 7966.0 55.14909 3504.0 60.00296 4916.0 61.011108 567016.0 62.194931 2967.0 65.03894 7012.0 87.026382 14475.0 89.042137 7206665.0 90.046173 3642.0 91.054337 658445.0 104.264481 3425.0 131.18959 3279.0 178.189896 3234.0 210.091263 64512.0 221.081589 4075.0 223.098801 17649.0 224.106674 13029.0 234.277573 4175.0 254.080704 81567.0 284.109436 6236.0 285.117645 57943.0 305.330505 3654.0 312.104675 35109.0 314.117493 6955.0 314.153381 138787.0 328.10022 23242.0 329.107361 660134.0 340.132263 29901.0 342.115356 93041.0 357.132019 3946.0 358.143524 31871.0 376.172424 724398.0 402.152313 48309.0 420.161835 984299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111453 PEPMASS=419.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCn1c(C)c(C(=O)OCc2ccccc2)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C25H25NO3S/c1-3-30-14-13-26-17(2)23(25(28)29-16-18-9-5-4-6-10-18)21-15-22(27)19-11-7-8-12-20(19)24(21)26/h4-12,15,27H,3,13-14,16H2,1-2H3 INCHIAUX=ZZQCCTVQWIMHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111453 SCANS=9019 58.995209 3347.0 61.007721 4743.0 61.011131 100511.0 66.7295 2483.0 85.010849 3572.0 87.02652 151747.0 89.042168 1068092.0 90.045792 47570.0 91.054398 155977.0 91.059303 2789.0 91.06105 3007.0 92.362251 3333.0 113.294319 2951.0 129.494888 3005.0 221.085083 3321.0 222.091171 16067.0 224.106827 42351.0 255.071136 6420.0 256.081696 3215.0 266.080597 12967.0 284.109894 142183.0 328.099884 206356.0 331.120514 4128.0 344.127747 85939.0 419.154114 1563765.0 552.53656 2996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111454 PEPMASS=418.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phenylmethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCn1c(C)c(C(=O)OCc2ccccc2)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C25H25NO3S/c1-3-30-14-13-26-17(2)23(25(28)29-16-18-9-5-4-6-10-18)21-15-22(27)19-11-7-8-12-20(19)24(21)26/h4-12,15,27H,3,13-14,16H2,1-2H3 INCHIAUX=ZZQCCTVQWIMHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111454 SCANS=9020 50.315529 2054.0 51.371342 2202.0 92.36927 2709.0 146.96138 3865.0 157.959824 2288.0 160.097794 2278.0 194.06131 88101.0 208.076904 28659.0 210.057205 2583.0 212.071457 3549.0 214.94841 4482.0 223.064087 4191.0 229.497696 2758.0 238.051102 140409.0 262.991089 2745.0 283.10495 17141.0 284.105988 2980.0 285.115936 143813.0 299.297455 2571.0 327.093658 14609.0 329.105865 371930.0 374.1586 27020.0 418.148621 431672.0 418.765808 2922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111455 PEPMASS=837.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phenylmethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCn1c(C)c(C(=O)OCc2ccccc2)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C25H25NO3S/c1-3-30-14-13-26-17(2)23(25(28)29-16-18-9-5-4-6-10-18)21-15-22(27)19-11-7-8-12-20(19)24(21)26/h4-12,15,27H,3,13-14,16H2,1-2H3 INCHIAUX=ZZQCCTVQWIMHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111455 SCANS=9021 58.87077 3748.0 64.770927 3305.0 66.745491 3866.0 86.966133 3632.0 92.383629 4932.0 103.994873 3695.0 104.291077 3592.0 105.413063 3291.0 110.47934 3195.0 110.776779 3589.0 142.228928 3779.0 194.060974 38842.0 208.077179 8263.0 238.050888 103274.0 283.105072 8268.0 327.093353 5877.0 329.105804 382238.0 410.137848 4086.0 418.148468 829825.0 602.49585 3721.0 626.09375 4096.0 766.280273 4050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111456 PEPMASS=480.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-15-[(4-chlorophenyl)methyl]-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4 ,3'-indoline]-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 INCHI=InChI=1S/C27H16ClN3O4/c28-16-11-9-15(10-12-16)14-31-20-7-3-2-6-18(20)27(26(31)33)19(13-29)24(30)35-23-17-5-1-4-8-21(17)34-25(32)22(23)27/h1-12H,14,30H2 INCHIAUX=QNJKJOJARFRQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111456 SCANS=9022 54.726879 2635.0 62.896 2550.0 63.447559 2382.0 65.014107 763175.0 72.413239 2375.0 82.391502 3679.0 97.718971 2371.0 104.277 3774.0 161.024673 13034.0 232.066406 2734.0 480.075775 381955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111457 PEPMASS=482.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-15-[(4-chlorophenyl)methyl]-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4 ,3'-indoline]-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 INCHI=InChI=1S/C27H16ClN3O4/c28-16-11-9-15(10-12-16)14-31-20-7-3-2-6-18(20)27(26(31)33)19(13-29)24(30)35-23-17-5-1-4-8-21(17)34-25(32)22(23)27/h1-12H,14,30H2 INCHIAUX=QNJKJOJARFRQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111457 SCANS=9023 83.572594 3584.0 89.038643 20006.0 98.999718 4040.0 104.281937 4057.0 121.028488 5928.0 125.015137 3350546.0 136.20517 3714.0 185.389847 4015.0 210.278854 2866.0 222.066254 5625.0 239.043549 3586.0 248.04512 16211.0 303.190125 3443.0 332.975677 3411.0 334.073578 13474.0 342.086578 161944.0 360.051788 30500.0 370.081604 71001.0 378.063568 46046.0 388.072052 19398.0 403.060425 5282.0 412.083313 20050.0 436.083344 4633.0 454.094299 1403479.0 482.089325 1293127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111458 PEPMASS=504.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-15-[(4-chlorophenyl)methyl]-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4 ,3'-indoline]-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 INCHI=InChI=1S/C27H16ClN3O4/c28-16-11-9-15(10-12-16)14-31-20-7-3-2-6-18(20)27(26(31)33)19(13-29)24(30)35-23-17-5-1-4-8-21(17)34-25(32)22(23)27/h1-12H,14,30H2 INCHIAUX=QNJKJOJARFRQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111458 SCANS=9024 54.977348 2648.0 73.583878 4183.0 92.371246 5067.0 118.64328 3677.0 125.015381 6403.0 127.012337 18224.0 134.418625 3168.0 175.212234 3111.0 186.515961 3111.0 334.513458 3578.0 421.687866 3073.0 504.071442 4089663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111459 PEPMASS=440.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methylphenyl)carbonylamino]phenyl}carbonylamino)propano ic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O4/c1-16-10-12-17(13-11-16)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-18-15-27-21-8-4-2-6-19(18)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=VIPXLWNGZDNITH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111459 SCANS=9025 52.684841 2775.0 54.065022 2448.0 57.897369 2644.0 72.008873 3934.0 74.024544 24557.0 75.260338 2812.0 92.050484 4394.0 116.050629 50737.0 117.04509 3248.0 118.030167 3197.0 131.378113 2918.0 133.333832 2842.0 134.062057 5463.0 135.045334 59745.0 136.040573 18306.0 136.222137 2879.0 142.067612 4154.0 159.093109 37433.0 161.035477 4451.0 175.052017 12336.0 190.255173 2447.0 203.082825 192683.0 208.07843 3225.0 210.092438 39252.0 210.112381 3706.0 222.092117 2988.0 235.087784 358425.0 235.926453 6738.0 247.087921 63943.0 248.096512 3403.0 249.103546 73004.0 253.098358 161215.0 267.114258 62076.0 277.133972 3836.0 279.114166 5047.0 286.099335 16862.0 293.092743 12560.0 304.911133 3141.0 311.104218 44168.0 328.778137 3443.0 345.031952 3305.0 378.161713 11318.0 396.046448 3054.0 396.110657 3867.0 396.171997 291222.0 440.161774 1107333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111460 PEPMASS=442.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methylphenyl)carbonylamino]phenyl}carbonylamino)propano ic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O4/c1-16-10-12-17(13-11-16)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-18-15-27-21-8-4-2-6-19(18)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=VIPXLWNGZDNITH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111460 SCANS=9026 51.259239 2608.0 55.163811 3720.0 91.054581 7476.0 92.38372 3129.0 118.065468 12611.0 119.049133 376001.0 120.044456 21990.0 130.065292 19173.0 132.080872 27993.0 144.080978 46449.0 146.023758 317682.0 146.059998 253214.0 147.055313 77546.0 159.091583 54623.0 170.060715 6557.0 188.070557 1528988.0 205.097168 2026852.0 210.427811 4246.0 221.093353 3781.0 237.080017 3655.0 238.08609 3181028.0 261.102051 14083.0 268.047363 3645.0 278.126892 7286.0 306.123505 17474.0 369.927582 3840.0 442.036896 4575.0 442.175079 15100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111461 PEPMASS=464.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methylphenyl)carbonylamino]phenyl}carbonylamino)propano ic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O4/c1-16-10-12-17(13-11-16)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-18-15-27-21-8-4-2-6-19(18)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=VIPXLWNGZDNITH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111461 SCANS=9027 53.568359 3166.0 62.184158 3008.0 76.141861 3103.0 86.437813 3302.0 96.00573 79355.0 99.524933 3176.0 99.575211 3126.0 119.049423 37754.0 120.044647 4722.0 129.386337 4395.0 129.857117 3590.0 136.211197 4475.0 142.026596 3889.0 146.023468 26466.0 146.060379 6595.0 147.055344 7949.0 157.969452 4752.0 159.041763 15351.0 159.091614 4925.0 181.073425 35943.0 182.057648 81680.0 188.070038 16892.0 201.981537 3516.0 210.052582 79772.0 227.078995 789044.0 238.086014 126266.0 259.08429 40082.0 260.068848 16639.0 277.095184 17733.0 278.078522 573058.0 284.115631 3413.0 300.111542 5840.0 328.106384 7292.0 410.604462 4462.0 418.151001 5800.0 461.583923 6998.0 464.158051 7510537.0 466.756897 5455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111462 PEPMASS=881.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methylphenyl)carbonylamino]phenyl}carbonylamino)propano ic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O4/c1-16-10-12-17(13-11-16)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-18-15-27-21-8-4-2-6-19(18)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=VIPXLWNGZDNITH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111462 SCANS=9028 61.451328 4125.0 73.574913 4814.0 74.024452 31999.0 82.415207 4148.0 90.649406 4168.0 95.054367 3825.0 102.960281 3709.0 104.301353 3920.0 108.066879 4821.0 109.098083 4670.0 112.511543 3847.0 116.050423 57575.0 129.609695 3905.0 135.045105 43641.0 136.040237 9221.0 142.065872 9235.0 157.998077 5675.0 159.09259 50847.0 161.034775 4277.0 187.051712 4482.0 195.444458 3891.0 203.082352 184016.0 210.092377 28672.0 214.944153 4168.0 222.093185 5406.0 235.08754 372434.0 247.087494 51311.0 249.103241 93079.0 253.098038 279171.0 267.113708 98776.0 279.11438 9644.0 286.10025 19397.0 311.103912 18228.0 378.166412 4798.0 394.51767 4340.0 396.171509 218980.0 418.044586 76911.0 440.161682 2845937.0 881.189697 7775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111463 PEPMASS=579.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-benzoyluridine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1OC(n2ccc(O)nc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37) INCHIAUX=MPYUTOYNCCRZAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111463 SCANS=9029 51.023479 7867.0 53.039051 52165.0 73.945503 4730.0 76.838898 4354.0 77.038918 17711.0 81.033813 4202.0 95.049133 29087.0 100.164307 4486.0 105.033447 4790652.0 114.624817 4886.0 135.016449 228330.0 148.039597 8861.0 153.043732 4500.0 163.050644 5719.0 179.009125 4875.0 191.044968 26752.0 201.054489 2333654.0 209.323837 9026.0 213.027756 17304.0 223.037003 34387.0 243.135712 4756.0 305.079742 5195.0 323.090546 26623.0 335.059845 17359.0 345.072815 941579.0 359.210754 5355.0 435.116608 8135.0 445.127411 452080.0 457.099915 427901.0 467.110748 32587.0 579.136902 16548641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111464 PEPMASS=557.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-benzoyluridine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1OC(n2ccc(O)nc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37) INCHIAUX=MPYUTOYNCCRZAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111464 SCANS=9030 53.039009 37481.0 60.529789 3082.0 61.13805 3025.0 64.246422 2927.0 77.039001 18982.0 92.364342 4040.0 95.049377 24916.0 97.028557 5788.0 104.269493 4367.0 105.033447 3130662.0 118.911041 3486.0 148.039368 5702.0 188.727859 3590.0 189.05426 8104.0 189.174728 3643.0 191.044693 14165.0 201.054489 1719534.0 313.078613 4999.0 323.090393 29319.0 341.101959 53472.0 354.673279 3613.0 435.117188 44642.0 445.127502 1515261.0 557.153625 81733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111465 PEPMASS=555.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-benzoyluridine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1OC(n2ccc(O)nc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37) INCHIAUX=MPYUTOYNCCRZAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111465 SCANS=9031 60.093048 2716.0 71.299751 2614.0 73.945663 3224.0 82.388878 3203.0 110.565239 2810.0 112.985268 3324.0 113.557373 2721.0 121.029694 589597.0 128.350906 3019.0 153.205856 2968.0 307.203278 2913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111466 PEPMASS=1111.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-benzoyluridine CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1OC(n2ccc(O)nc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37) INCHIAUX=MPYUTOYNCCRZAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111466 SCANS=9032 77.828323 4593.0 121.029556 1803186.0 197.220184 5356.0 208.048492 21083.0 208.071075 10098.0 266.963867 7011.0 420.328766 6128.0 520.563721 5444.0 555.140991 159848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111467 PEPMASS=377.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2,3-dimethylphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(c4cccc(C)c4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H28N2O2/c1-16-12-18(3)24-20(14-23(27)28-22(24)13-16)15-25-8-10-26(11-9-25)21-7-5-6-17(2)19(21)4/h5-7,12-14H,8-11,15H2,1-4H3 INCHIAUX=NRAOBAASZOJLFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111467 SCANS=9033 70.065498 34437.0 77.610863 2436.0 82.406303 2839.0 104.410973 2553.0 107.137787 2979.0 131.085587 13751.0 132.081039 4685.0 133.088257 15586.0 134.096527 11132.0 135.103516 2995.0 136.223495 2912.0 145.100845 6077.0 146.0961 5963.0 147.080887 3850.0 147.103958 3906.0 148.111923 548104.0 159.080414 116901.0 159.103897 3772.0 160.112045 42744.0 161.095825 49322.0 174.127853 2996.0 175.075043 45558.0 187.075226 279858.0 187.122955 19720.0 188.130524 227908.0 189.09079 33645.0 189.138748 30114.0 190.146301 82883.0 191.153946 76178.0 201.138794 4867.0 202.121475 2980.0 202.144287 4154.0 203.15419 24377.0 218.174393 3269.0 230.116898 23352.0 244.13562 2764.0 250.181824 3074.0 256.133453 2900.0 261.440765 2808.0 329.630402 3044.0 333.523804 3229.0 377.22168 2268960.0 394.334442 3240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111468 PEPMASS=399.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2,3-dimethylphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(c4cccc(C)c4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H28N2O2/c1-16-12-18(3)24-20(14-23(27)28-22(24)13-16)15-25-8-10-26(11-9-25)21-7-5-6-17(2)19(21)4/h5-7,12-14H,8-11,15H2,1-4H3 INCHIAUX=NRAOBAASZOJLFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111468 SCANS=9034 56.743752 2213.0 73.955063 2670.0 75.253166 2609.0 83.631729 2430.0 111.565651 2594.0 183.636368 2712.0 187.07457 3344.0 297.10791 2510.0 399.203613 349543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111469 PEPMASS=449.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({6-[N-(4-chlorophenyl)carbamoyl]-2,4-dinitrophenyl}amino)-4-methylpentanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(Nc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C19H19ClN4O7/c1-10(2)7-15(19(26)27)22-17-14(8-13(23(28)29)9-16(17)24(30)31)18(25)21-12-5-3-11(20)4-6-12/h3-6,8-10,15,22H,7H2,1-2H3,(H,21,25)(H,26,27) INCHIAUX=FPYNJWMJOAMMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111469 SCANS=9035 50.003059 3540.0 64.018837 3509.0 65.014374 6601.0 65.998466 19463.0 74.003448 11941.0 77.014519 3907.0 80.235741 5533.0 92.014488 18543.0 93.009216 4792.0 101.014481 41571.0 102.022331 140889.0 102.029358 6192.0 103.03022 113841.0 103.037331 5288.0 104.319138 4814.0 115.029793 31032.0 119.025063 26333.0 122.025787 5189.0 126.012161 23276.0 132.032776 131789.0 132.043228 5289.0 135.020401 5707.0 138.019958 18067.0 139.015366 19229.0 143.025864 5710.0 144.020859 14941.0 147.020187 44421.0 148.028061 6308.0 149.023087 115458.0 151.027649 4007.0 151.039505 20750.0 160.01506 5468.0 161.03627 4241.0 162.031082 259176.0 163.015717 3865.0 166.02565 103317.0 167.009995 14460.0 172.065231 7987.0 177.017868 21771.0 178.026108 36450.0 189.032349 3625.0 189.067139 5402.0 190.027191 33293.0 192.003571 107236.0 192.02179 8021.0 193.013687 7203.0 202.062317 84163.0 204.093292 6893.0 205.025497 306245.0 206.095184 4413.0 209.449554 7182.0 216.077911 93293.0 217.017899 7590.0 218.020859 6609.0 221.010635 6364.0 229.016434 7593.0 231.07637 28508.0 232.004898 5511.0 234.088348 157428.0 243.743896 5185.0 245.012115 119400.0 247.072495 56700.0 248.080322 345058.0 249.088211 278022.0 254.012497 16010.0 255.02063 94688.0 256.028137 66008.0 259.016998 6718.0 260.024414 25566.0 260.06781 14323.0 261.03299 5815.0 261.076172 13671.0 266.987823 7301.0 271.028076 4456.0 272.023315 58987.0 273.005493 4309.0 274.014374 6497.0 275.020355 17236.0 276.019012 19676.0 278.078339 412940.0 285.031311 15564.0 286.003448 7674.0 288.018402 77942.0 291.017639 63687.0 291.747955 4106.0 299.035217 41451.0 300.017181 8158.0 301.025543 6523.0 302.021942 54337.0 304.014252 18560.0 305.020935 21209.0 314.035217 4708.0 315.029266 1071846.0 316.08493 34068.0 318.028107 44464.0 319.024048 2318296.0 320.007935 5335.0 321.015656 232316.0 325.062653 18635.0 327.029083 7344.0 329.007996 5553.0 330.016205 298826.0 331.024689 25018.0 332.044159 22980.0 335.019501 7183.0 340.086487 14114.0 343.023285 29988.0 344.032043 58954.0 355.060516 1764670.0 357.086945 6525.0 358.101715 77285.0 359.091827 193901.0 369.02243 4875.0 369.076111 236754.0 370.083862 108188.0 374.091919 43667.0 375.098969 332201.0 382.973053 7195.0 387.086487 499725.0 402.074371 332332.0 405.097137 308133.0 405.14444 5632.0 405.159607 6731.0 428.976593 31268.0 448.982452 88102.0 449.086639 565807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111470 PEPMASS=451.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({6-[N-(4-chlorophenyl)carbamoyl]-2,4-dinitrophenyl}amino)-4-methylpentanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(Nc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C19H19ClN4O7/c1-10(2)7-15(19(26)27)22-17-14(8-13(23(28)29)9-16(17)24(30)31)18(25)21-12-5-3-11(20)4-6-12/h3-6,8-10,15,22H,7H2,1-2H3,(H,21,25)(H,26,27) INCHIAUX=FPYNJWMJOAMMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111470 SCANS=9036 57.070438 269518.0 69.070343 40640.0 73.967018 3257.0 78.15052 3472.0 85.065117 273551.0 91.05439 18952.0 92.392487 5154.0 93.057442 26936.0 98.600883 3187.0 113.109207 3113.0 128.026245 1319001.0 132.031647 4352.0 136.025574 2957.0 138.010406 27580.0 140.02597 12980.0 144.044281 5928.0 148.039429 4075.0 176.034134 20290.0 178.022522 4494.0 178.037827 6364.0 192.016357 7127.0 194.019943 17156.0 196.035797 28553.0 196.089401 5514.0 197.001663 3663.0 197.019073 27949.0 205.024963 4458.0 206.018158 6689.0 208.035324 177629.0 210.011581 7810.0 210.029556 12544.0 212.031372 3675.0 218.019745 6091.0 222.014084 68658.0 222.028275 52999.0 224.030197 125275.0 236.030182 807791.0 240.024994 277821.0 250.046097 18276.0 250.082443 32757.0 254.040466 15968.0 278.077148 138108.0 280.092926 26228.0 296.087646 1083780.0 349.032562 19734.0 371.091888 3351.0 405.096039 2080810.0 410.089539 19028.0 419.097809 6254.0 430.597504 4941.0 451.101471 510525.0 451.202515 38545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111471 PEPMASS=899.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({6-[N-(4-chlorophenyl)carbamoyl]-2,4-dinitrophenyl}amino)-4-methylpentanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(Nc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C19H19ClN4O7/c1-10(2)7-15(19(26)27)22-17-14(8-13(23(28)29)9-16(17)24(30)31)18(25)21-12-5-3-11(20)4-6-12/h3-6,8-10,15,22H,7H2,1-2H3,(H,21,25)(H,26,27) INCHIAUX=FPYNJWMJOAMMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111471 SCANS=9037 74.003487 5651.0 82.421707 4319.0 92.400917 5138.0 101.014877 15120.0 102.022308 44449.0 102.745987 3949.0 103.029907 17470.0 115.030502 6874.0 118.713837 4070.0 119.024612 6073.0 128.043472 4531.0 132.032623 45170.0 139.015839 5179.0 147.020187 17418.0 149.023102 38443.0 151.038773 5026.0 162.031128 105241.0 162.045456 5447.0 166.026016 51401.0 177.017731 5040.0 178.02594 19688.0 190.026764 6572.0 192.00444 37780.0 202.061935 8024.0 205.025711 119860.0 216.077682 37900.0 217.017944 4965.0 231.076401 9587.0 234.087982 44839.0 245.012344 23542.0 247.071701 9917.0 248.080338 131546.0 249.087967 103169.0 254.011169 5656.0 255.019058 39364.0 256.029938 9745.0 261.075928 5498.0 272.024048 26183.0 276.018646 8744.0 278.078278 161229.0 286.005157 5432.0 288.017303 33650.0 291.019135 25298.0 299.036041 5520.0 302.020966 25297.0 305.021484 8524.0 315.029297 369855.0 316.08728 5649.0 318.025208 21864.0 319.023987 719295.0 321.015472 81177.0 330.015228 100430.0 332.045044 6239.0 343.022034 9685.0 344.032227 20448.0 351.664917 4374.0 355.060394 614666.0 358.100372 34172.0 359.091187 58075.0 369.076385 73141.0 370.084442 41921.0 374.090424 19746.0 375.099701 136012.0 387.086395 210476.0 402.074463 118657.0 405.096893 137759.0 449.087067 1852257.0 899.176331 32149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111472 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[2-(phenylmethoxy)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1OCc1ccccc1 INCHI=InChI=1S/C16H14O3/c17-16(18)11-10-14-8-4-5-9-15(14)19-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,17,18)/b11-10+ INCHIAUX=LCUILCDHTJZGOQ-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111472 SCANS=9038 50.332451 3051.0 53.464859 2936.0 65.038963 34982.0 77.819908 2936.0 80.140701 2840.0 91.054413 5883310.0 103.054199 15632.0 104.327606 3775.0 107.049141 25407.0 115.045868 4969.0 115.054237 86926.0 117.069847 388268.0 119.049011 6901.0 121.027603 3752.0 131.049088 58220.0 131.311829 2820.0 132.081482 4965.0 133.064682 197213.0 135.043701 35057.0 139.414429 3135.0 143.048904 28631.0 144.577499 3487.0 147.043915 115635.0 153.070541 2871.0 159.044022 789131.0 161.059662 224742.0 161.071411 3152.0 167.084564 4187.0 177.054306 82729.0 178.077789 25684.0 181.103912 3937.0 193.100922 29833.0 195.080399 71645.0 200.07077 6992.0 209.095734 56772.0 210.510757 4754.0 211.111267 39750.0 213.090897 241094.0 220.730392 3533.0 237.090714 369029.0 255.072357 4056.0 255.100449 32232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111473 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[2-(phenylmethoxy)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1OCc1ccccc1 INCHI=InChI=1S/C16H14O3/c17-16(18)11-10-14-8-4-5-9-15(14)19-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,17,18)/b11-10+ INCHIAUX=LCUILCDHTJZGOQ-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111473 SCANS=9039 54.586189 2438.0 56.503399 2647.0 61.81823 2901.0 69.725647 2908.0 73.97316 3175.0 77.039261 2768.0 78.36454 2928.0 82.422302 2807.0 91.054413 813245.0 107.049103 3327.0 115.054207 108572.0 125.9151 2931.0 131.049255 100974.0 141.071381 2929.0 143.049622 12291.0 159.044083 2517518.0 165.070587 10980.0 166.07753 5704.0 176.031357 6103.0 177.056076 4366.0 178.078003 34834.0 181.101135 44506.0 185.036209 5295.0 191.086014 16967.0 193.101288 42745.0 194.041046 88825.0 194.073303 17736.0 195.079697 4344.0 196.544586 4880.0 200.070923 42040.0 203.029831 2657.0 203.046432 169368.0 205.548721 45562.0 209.096008 472245.0 213.922745 6135.0 214.554276 48783.0 217.057648 20610.0 219.080505 40947.0 220.695114 2839.0 236.083145 3167.0 237.090775 2717891.0 240.783005 2912.0 248.041183 3145.0 278.116852 5657.0 281.010559 3453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111474 PEPMASS=253.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[2-(phenylmethoxy)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1OCc1ccccc1 INCHI=InChI=1S/C16H14O3/c17-16(18)11-10-14-8-4-5-9-15(14)19-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,17,18)/b11-10+ INCHIAUX=LCUILCDHTJZGOQ-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111474 SCANS=9040 52.791538 1967.0 62.83691 2440.0 72.998756 2015.0 73.985893 2426.0 82.439728 2383.0 92.422546 2771.0 93.034348 3227.0 107.050346 281119.0 108.990807 4053.0 116.928642 4235.0 117.034393 25149.0 119.050346 5533.0 121.029518 4123.0 123.695107 2030.0 125.061172 3582.0 128.668518 2135.0 145.029694 31169.0 147.045624 4720.0 151.040344 25299.0 170.043076 2427.0 188.699387 2313.0 204.989746 10420.0 207.08194 3118.0 209.097473 192656.0 209.949738 3989.0 232.984253 29553.0 252.971695 10073.0 252.996964 20333.0 253.087112 100304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111475 PEPMASS=373.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(Cl)cccc23)cc1OC INCHI=InChI=1S/C20H21ClN2O3/c1-12-14(15-5-4-6-16(21)19(15)23-12)9-10-22-20(24)13-7-8-17(25-2)18(11-13)26-3/h4-8,11,23H,9-10H2,1-3H3,(H,22,24) INCHIAUX=DKTGAOACMHIWJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111475 SCANS=9041 58.93829 3461.0 65.039131 6017.0 68.997398 8014.0 79.018318 11427.0 79.054466 43657.0 81.069649 4187.0 90.384949 3521.0 92.025818 4109.0 94.041382 14812.0 98.036339 8125.0 107.04821 4155.0 109.028473 23739.0 109.064651 20735.0 111.007767 8696.0 121.029114 6067.0 122.036377 40082.0 126.031197 37476.0 136.231812 3401.0 141.054047 6706.0 154.02475 4924.0 155.070953 63322.0 157.088684 69464.0 164.507843 9719.0 165.054657 12885245.0 165.604172 10631.0 166.059113 3687.0 182.081635 8604.0 190.367905 4334.0 192.057343 1312849.0 208.096771 17367.0 235.063446 19322.0 261.425323 3536.0 356.10376 7938.0 373.130981 2258890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111476 PEPMASS=395.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(Cl)cccc23)cc1OC INCHI=InChI=1S/C20H21ClN2O3/c1-12-14(15-5-4-6-16(21)19(15)23-12)9-10-22-20(24)13-7-8-17(25-2)18(11-13)26-3/h4-8,11,23H,9-10H2,1-3H3,(H,22,24) INCHIAUX=DKTGAOACMHIWJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111476 SCANS=9042 74.121719 3223.0 107.697906 3684.0 110.661324 3097.0 116.461029 2802.0 141.381805 2773.0 165.054108 4016.0 181.400162 3115.0 199.785751 3424.0 359.15921 3167.0 380.091248 11286.0 393.088928 5371.0 395.113068 6719575.0 397.151276 5355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111477 PEPMASS=371.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(Cl)cccc23)cc1OC INCHI=InChI=1S/C20H21ClN2O3/c1-12-14(15-5-4-6-16(21)19(15)23-12)9-10-22-20(24)13-7-8-17(25-2)18(11-13)26-3/h4-8,11,23H,9-10H2,1-3H3,(H,22,24) INCHIAUX=DKTGAOACMHIWJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111477 SCANS=9043 107.628578 3063.0 118.697746 2757.0 123.008926 6161.0 136.260742 2642.0 145.574982 2673.0 164.035004 14858.0 166.924423 5131.0 178.051285 67361.0 180.06665 502191.0 190.042816 14402.0 242.986023 3581.0 266.986115 5756.0 267.976471 3214.0 286.993103 4867.0 304.98291 15306.0 330.982971 5769.0 356.093475 28262.0 369.251282 3381.0 371.116821 2318713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111478 PEPMASS=407.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(Cl)cccc23)cc1OC INCHI=InChI=1S/C20H21ClN2O3/c1-12-14(15-5-4-6-16(21)19(15)23-12)9-10-22-20(24)13-7-8-17(25-2)18(11-13)26-3/h4-8,11,23H,9-10H2,1-3H3,(H,22,24) INCHIAUX=DKTGAOACMHIWJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111478 SCANS=9044 59.566441 2773.0 64.01899 2422.0 84.990829 2305.0 92.413292 2208.0 92.420013 2107.0 98.140648 2175.0 134.536118 2395.0 185.476532 3013.0 192.575424 2447.0 192.988647 2957.0 208.943893 5286.0 254.985413 4740.0 342.979004 52303.0 366.979919 5179.0 371.117523 4787.0 386.04245 2796.0 386.977875 3742.0 406.979858 38827.0 407.124695 3667.0 710.493103 2761.0 815.221985 2501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111479 PEPMASS=612.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydroergocristine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1(N=C(O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111479 SCANS=9045 58.065701 7366.0 70.065224 20304.0 73.025864 4429.0 83.049179 22557.0 91.054543 37701.0 91.271973 4446.0 118.650093 4670.0 127.086639 7702.0 154.06456 81932.0 155.072144 40937.0 156.080215 22019.0 168.080597 351706.0 170.09613 21707.0 175.284149 4628.0 180.080505 24159.0 182.096436 56908.0 187.122894 10776.0 192.079376 10497.0 194.096298 226440.0 195.10408 142379.0 196.113434 41534.0 197.106613 63943.0 208.075363 40894.0 209.106949 22644.0 210.091125 719523.0 215.118805 72727.0 222.091125 34743.0 222.115372 18216.0 223.122437 28877.0 224.129517 7341.0 225.138367 739293.0 226.145813 18837.0 227.11824 64012.0 233.060776 5918.0 234.100784 6658.0 235.123108 29313.0 237.138336 44901.0 238.109512 51396.0 241.13385 7975.0 243.112442 108879.0 245.12854 8033.0 251.118225 9577.0 253.133194 1545699.0 269.012451 7823.0 270.159729 8486620.0 271.142365 9175.0 271.318207 6360.0 294.199554 9785.0 306.19696 8420.0 322.191223 222844.0 325.154083 329564.0 340.202911 8201.0 350.185669 1160515.0 368.161713 5931.0 566.317627 35167.0 578.204346 6092.0 594.306702 739667.0 612.317383 8122869.0 616.260498 6657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111480 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dihydroergocristine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1(N=C(O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111480 SCANS=9046 54.287849 2940.0 55.046398 2820.0 61.381001 2749.0 96.467773 3154.0 114.056038 582588.0 116.050926 5852.0 139.050278 3994.0 154.672165 3322.0 157.053665 3683.0 166.065674 4544.0 174.055908 14815.0 182.096878 18225.0 197.108124 7263.0 199.124008 65176.0 223.124893 4610.0 225.140366 6804.0 226.087067 39195.0 226.11113 14534.0 243.113449 17164.0 250.134613 4472.0 251.119064 26902.0 261.124329 174853.0 268.145508 38572.0 269.128784 4420.0 295.681091 3064.0 314.189453 3788.0 322.192688 50005.0 333.208069 34020.0 341.146881 5445.0 346.179626 53717.0 347.182739 4459.0 348.171509 7067.0 359.187134 26992.0 366.181763 5672.0 382.193756 5684.0 424.236969 3939.0 451.250244 165045.0 451.319366 7010.0 495.240173 239885.0 566.3125 27156.0 610.303894 1783729.0 631.67865 3371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111481 PEPMASS=634.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydroergocristine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1(N=C(O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111481 SCANS=9047 51.453892 3148.0 55.82753 3914.0 62.480221 4000.0 121.209251 3522.0 136.205536 4065.0 138.052078 7535.0 188.067215 5230.0 225.139175 5107.0 250.917038 4056.0 251.117737 4250.0 253.132401 5081.0 266.971008 3722.0 267.109711 79218.0 292.141632 778442.0 293.159851 5333.0 313.115601 59729.0 337.151703 307185.0 362.183472 86255.0 365.146729 1952197.0 382.172241 5539.0 410.167969 588370.0 537.249878 5412.0 616.296143 6310.0 634.299316 4148019.0 657.434265 4145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111482 PEPMASS=646.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dihydroergocristine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1(N=C(O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111482 SCANS=9048 60.58337 2693.0 65.219467 3092.0 65.709343 2913.0 91.108383 3492.0 92.382339 3591.0 101.097656 2717.0 104.688309 2904.0 114.05603 84528.0 115.040077 6174.0 118.660057 3302.0 166.067703 3532.0 199.123993 6024.0 224.907043 3013.0 226.087875 4196.0 226.112808 4221.0 243.112137 3475.0 250.137115 3686.0 261.124451 18236.0 268.145996 4400.0 307.071716 3134.0 322.191101 3565.0 333.205811 5383.0 341.148376 6677.0 346.179199 12546.0 359.191223 3974.0 366.181152 5424.0 451.249817 11269.0 495.241089 28517.0 610.303772 522649.0 618.625061 3056.0 630.924316 3698.0 646.281189 45618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111483 PEPMASS=414.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(3-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)c1 INCHI=InChI=1S/C25H23N3O3/c1-17-8-7-9-19(14-17)27-24(29)23(28-25(30)31-20-10-3-2-4-11-20)15-18-16-26-22-13-6-5-12-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=CKKROKMITKMMMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111483 SCANS=9049 77.035652 3525.0 77.039787 6006.0 92.379936 4217.0 95.049133 345450.0 103.434433 3619.0 104.288841 4226.0 105.921379 3113.0 108.080719 25830.0 118.064827 80530.0 119.049248 4000.0 125.924911 3583.0 130.065094 87672.0 132.080399 24899.0 142.065262 13724.0 148.039322 5119.0 157.075912 20446.0 159.091385 16124.0 160.076065 4220.0 163.415482 2900.0 170.059967 29701.0 180.447739 3437.0 185.070679 1503774.0 186.091049 1460081.0 193.746384 3208.0 208.515549 15981.0 213.043015 6805.0 213.065521 148521.0 227.117691 12673.0 229.020721 239490.0 236.107941 4372.0 277.133911 6207.0 279.112213 3175828.0 307.106842 1507589.0 320.138275 21737.0 414.103729 469617.0 414.178864 218546.0 414.275665 14622.0 705.004272 3530.0 828.523071 3537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111484 PEPMASS=436.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(3-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)c1 INCHI=InChI=1S/C25H23N3O3/c1-17-8-7-9-19(14-17)27-24(29)23(28-25(30)31-20-10-3-2-4-11-20)15-18-16-26-22-13-6-5-12-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=CKKROKMITKMMMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111484 SCANS=9050 67.080132 3083.0 75.785469 3161.0 76.508949 3315.0 80.247414 3133.0 84.698387 3354.0 91.444939 2753.0 99.504227 3234.0 121.586983 3099.0 136.206482 3323.0 137.578262 3240.0 141.56134 3216.0 158.302475 3177.0 181.07309 4389.0 185.072052 5637.0 186.090866 5579.0 237.114716 3644.0 250.973465 5936.0 251.002686 88480.0 342.120361 181207.0 433.80957 5207.0 435.152679 3775.0 436.162018 5934174.0 438.532379 4009.0 477.188751 6512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111485 PEPMASS=458.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(3-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)c1 INCHI=InChI=1S/C25H23N3O3/c1-17-8-7-9-19(14-17)27-24(29)23(28-25(30)31-20-10-3-2-4-11-20)15-18-16-26-22-13-6-5-12-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=CKKROKMITKMMMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111485 SCANS=9051 65.846764 2232.0 89.494293 2385.0 104.31469 3490.0 118.681503 2770.0 128.113266 2255.0 158.007965 2800.0 173.49855 2265.0 189.066666 15671.0 209.270813 7117.0 318.124146 53438.0 454.105469 2571.0 457.98822 3929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111486 PEPMASS=448.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(3-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)c1 INCHI=InChI=1S/C25H23N3O3/c1-17-8-7-9-19(14-17)27-24(29)23(28-25(30)31-20-10-3-2-4-11-20)15-18-16-26-22-13-6-5-12-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=CKKROKMITKMMMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111486 SCANS=9052 56.802139 2050.0 66.555313 2318.0 73.967972 2472.0 82.414177 2347.0 88.544037 2459.0 118.674721 3298.0 130.096008 2988.0 158.663635 2915.0 174.955246 2793.0 188.059067 9244.0 189.066849 36425.0 208.4384 7927.0 275.119598 3136.0 284.956696 2307.0 318.124847 181190.0 341.978882 2515.0 354.101135 5757.0 403.916077 2501.0 448.145813 20504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111487 PEPMASS=426.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cc(F)ccc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-18(25)19(12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=IOBPJWALRGDPSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111487 SCANS=9053 50.604679 2653.0 53.470451 2832.0 55.031841 3070.0 58.32066 2871.0 69.070396 5407.0 73.952339 3008.0 84.080971 5781.0 98.096558 59469.0 104.286827 3387.0 105.454514 2765.0 112.07579 42468.0 115.410812 3029.0 130.065674 4086.0 140.747925 3224.0 158.060074 11977.0 164.348434 3484.0 174.796234 2957.0 186.055023 56331.0 210.88446 4724.0 213.066635 5090.0 225.138718 37017.0 241.133743 17798.0 257.128235 171014.0 269.128204 894356.0 295.792786 4438.0 297.123138 2617695.0 310.156097 22046.0 426.161621 16036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111488 PEPMASS=448.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cc(F)ccc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-18(25)19(12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=IOBPJWALRGDPSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111488 SCANS=9054 57.01408 2989.0 66.794449 3437.0 73.954048 3575.0 78.647552 3121.0 82.396667 3221.0 84.559433 2900.0 92.378052 4525.0 114.579613 2980.0 120.784912 3246.0 205.259415 3165.0 297.123901 3673.0 365.068939 22365.0 430.129517 6807.0 448.143951 6401216.0 466.154419 6237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111489 PEPMASS=424.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cc(F)ccc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-18(25)19(12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=IOBPJWALRGDPSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111489 SCANS=9055 63.376228 2963.0 65.990547 2551.0 66.505577 2604.0 67.784111 2584.0 80.898277 2701.0 90.524246 2985.0 95.019386 2574.0 128.03186 124600.0 128.050323 106859.0 132.973068 2949.0 142.066711 2572.0 143.374695 2794.0 146.060654 3212.0 156.046021 6278.0 157.053314 52199.0 158.024551 4326.0 172.040237 16018.0 174.055832 5912.0 184.040436 98868.0 185.04657 3366.0 225.115875 2656.0 225.140198 10934.0 227.119156 14508.0 237.103149 2614.0 241.134781 64909.0 255.113968 84767.0 269.130188 62966.0 271.111389 18735.0 295.10849 73228.0 376.146362 20520.0 404.142212 45587.0 424.148041 1195974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111490 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=morin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H INCHIAUX=YXOLAZRVSSWPPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111490 SCANS=9056 50.054501 2113.0 63.023621 2329.0 65.002831 10279.0 71.67395 2556.0 83.013718 24575.0 88.845886 2386.0 92.380127 3040.0 103.82917 2293.0 107.014008 36100.0 110.851479 2557.0 125.024384 117245.0 125.034843 3802.0 131.16835 2100.0 136.932343 3474.0 147.008987 17496.0 147.477936 2862.0 148.01651 14580.0 149.024429 55770.0 151.003708 161328.0 159.045135 4666.0 163.003601 29048.0 164.927338 42671.0 173.023834 2950.0 174.955444 3462.0 175.003128 3580.0 187.039337 11677.0 201.056213 2891.0 211.040878 3550.0 214.91629 4065.0 215.034958 3705.0 229.049652 17339.0 232.925049 40783.0 239.036438 3774.0 254.907791 20054.0 257.045288 11894.0 273.039825 16886.0 283.023895 10370.0 301.035248 859870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111491 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=morin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H INCHIAUX=YXOLAZRVSSWPPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111491 SCANS=9057 50.26086 5823.0 57.034081 69160.0 63.02354 98087.0 65.002853 281687.0 81.0345 45388.0 82.413177 6811.0 83.013634 544825.0 95.014198 11519.0 102.882103 5553.0 107.013817 932473.0 108.99324 25114.0 109.029289 78603.0 109.20742 5219.0 119.013718 6684.0 120.379478 6688.0 121.029488 11967.0 123.008919 6105.0 123.045013 22786.0 124.01651 6780.0 125.024406 2762761.0 135.008728 23729.0 135.045471 8898.0 145.029205 47776.0 147.008789 410107.0 147.045258 38674.0 148.016602 332912.0 149.024429 1301608.0 151.003708 3951790.0 153.019745 27214.0 157.06601 13131.0 159.045273 184278.0 161.024277 13214.0 161.061996 10605.0 163.003845 727087.0 164.011551 37321.0 164.927139 22762.0 165.019577 7048.0 169.014236 113296.0 171.045151 23144.0 173.024445 84606.0 175.003693 160656.0 176.011597 37565.0 177.055893 12157.0 183.045425 27970.0 185.061234 70494.0 187.040039 227252.0 189.05545 42010.0 190.998596 10429.0 191.035217 25534.0 192.006927 58145.0 193.013748 12322.0 195.044983 21629.0 201.055649 124189.0 203.036057 42657.0 205.0504 34267.0 211.040176 100805.0 213.05545 54271.0 213.19101 6961.0 214.027664 11008.0 215.035156 101890.0 227.035278 28079.0 229.050537 592429.0 231.027283 18680.0 232.924454 9788.0 233.045334 61347.0 239.035141 102435.0 240.043533 27829.0 245.045151 59809.0 255.030136 34005.0 256.03595 6795.0 257.045868 249181.0 272.0336 69977.0 273.040527 415577.0 283.024872 303588.0 283.06015 8831.0 284.033569 7955.0 301.035339 21212422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111492 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=morin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H INCHIAUX=YXOLAZRVSSWPPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111492 SCANS=9058 55.14959 3162.0 68.997337 26077.0 73.519707 3017.0 95.048462 3207.0 102.786499 3971.0 103.755913 3697.0 109.028389 4388.0 110.035751 3898.0 111.007591 187881.0 121.028313 22451.0 123.043907 37990.0 127.038834 90319.0 137.023285 298872.0 137.05986 32321.0 142.193085 3518.0 149.0233 424016.0 151.03862 8152.0 153.018158 499600.0 159.064911 17205.0 161.059982 33834.0 163.038849 89435.0 165.018158 234047.0 173.059326 11915.0 177.017456 13336.0 177.054611 4425.0 183.028854 117363.0 185.059235 7322.0 187.038467 7276.0 189.053101 4321.0 191.033401 50300.0 193.047745 3930.0 194.019379 6082.0 195.028183 7498.0 201.053711 21959.0 205.04985 69804.0 207.028183 4795.0 213.054489 30017.0 215.032288 26507.0 217.047836 6599.0 219.028046 69028.0 219.065216 5716.0 229.049347 486105.0 233.044586 176516.0 235.059998 14092.0 241.048264 13580.0 247.059738 127395.0 257.044098 503026.0 261.038757 86152.0 274.046814 250992.0 275.053162 15666.0 285.038696 171290.0 285.074005 7309.0 286.045532 4442.0 301.691498 13319.0 303.0495 12432782.0 304.414429 17550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111493 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=morin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H INCHIAUX=YXOLAZRVSSWPPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111493 SCANS=9059 73.956444 2701.0 103.749619 2170.0 104.292793 2406.0 111.007683 19160.0 123.043167 3936.0 127.038673 11161.0 137.023132 33444.0 149.023087 57544.0 153.018173 64563.0 159.065216 25050.0 163.038742 14606.0 165.018219 27282.0 166.869003 2463.0 183.028687 14051.0 191.033325 4532.0 205.049881 9966.0 215.034958 3118.0 219.028519 5717.0 227.07991 3238.0 229.049332 59528.0 233.044525 24262.0 247.059021 20927.0 257.04425 62002.0 261.039154 3809.0 270.097534 20068.0 274.046631 31641.0 285.038239 27363.0 303.04953 1637167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111494 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=morin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H INCHIAUX=YXOLAZRVSSWPPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111494 SCANS=9060 52.302769 2235.0 57.018139 2566.0 62.18224 3491.0 65.039177 5208.0 67.018539 2997.0 69.034248 3707.0 79.018837 3287.0 85.02919 4054.0 91.018784 38481.0 93.03421 3454.0 95.013634 10092.0 97.171951 2469.0 104.288132 2760.0 107.013802 15423.0 108.021896 23628.0 108.163078 2471.0 109.02948 314866.0 121.029663 35687.0 123.008636 22565.0 125.024391 19671.0 129.964157 3278.0 132.961823 2835.0 135.008789 340747.0 136.932358 4810.0 137.024414 74351.0 139.040207 3980.0 147.00853 22880.0 148.016266 5398.0 149.024567 11246.0 152.01149 59218.0 153.019379 1181718.0 163.003769 571769.0 164.0112 10962.0 164.927399 44178.0 165.019318 156691.0 174.956497 5269.0 190.998734 176497.0 192.006104 25535.0 193.014084 16803.0 209.065735 5706.0 211.04071 15947.0 213.055832 10742.0 229.051086 18879.0 232.925064 38978.0 239.034515 17356.0 254.90712 19029.0 255.030655 23096.0 257.045319 69954.0 257.072998 4468.0 273.039978 54279.0 283.024658 19440.0 301.035461 138630.0 303.446198 2917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111495 PEPMASS=401.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15ClN4O5/c1-10-14(15-3-2-4-16(19)17(15)21-10)5-6-20-18(24)11-7-12(22(25)26)9-13(8-11)23(27)28/h2-4,7-9,21H,5-6H2,1H3,(H,20,24) INCHIAUX=GWIFYTXFVJTXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111495 SCANS=9061 53.00285 3659.0 63.02372 309014.0 64.018944 6396.0 66.738243 3170.0 67.018646 19722.0 68.997963 5374.0 72.992683 5350.0 82.140846 3042.0 86.007767 2760.0 91.019096 6129.0 92.377533 3463.0 95.01387 140660.0 104.277184 4258.0 123.008713 13430.0 153.006927 28278.0 162.780151 2683.0 167.009933 1081437.0 173.703613 2983.0 180.988998 5108.0 185.020508 58203.0 193.025345 4083.0 208.036499 20109.0 208.255753 6025.0 208.276657 4834.0 210.01561 95702.0 210.999924 72463.0 223.023392 5105.0 230.987244 3128.0 233.048767 460430.0 266.987 11320.0 294.981232 5560.0 316.982971 6149.0 332.975861 4255.0 336.986633 4059.0 340.985046 4364.0 354.066803 12887.0 360.97757 12816.0 365.043701 3663.0 378.906647 3176.0 380.977722 38534.0 400.992157 73962.0 401.066132 2402435.0 406.489319 3056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111496 PEPMASS=403.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15ClN4O5/c1-10-14(15-3-2-4-16(19)17(15)21-10)5-6-20-18(24)11-7-12(22(25)26)9-13(8-11)23(27)28/h2-4,7-9,21H,5-6H2,1H3,(H,20,24) INCHIAUX=GWIFYTXFVJTXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111496 SCANS=9062 64.245697 3218.0 72.015228 3247.0 73.945473 3064.0 156.080597 23913.0 157.088562 638271.0 163.469147 3588.0 166.042145 7251.0 177.033813 32206.0 178.042053 6692.0 179.044724 4811.0 180.039276 3743.0 191.049728 12475.0 192.057312 5915699.0 195.004227 22607.0 224.042435 14482.0 238.045685 119069.0 238.858383 3131.0 240.513351 3438.0 287.230896 4322.0 319.580902 3621.0 386.051727 5147.0 403.079773 2163746.0 415.465485 3044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111497 PEPMASS=447.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15ClN4O5/c1-10-14(15-3-2-4-16(19)17(15)21-10)5-6-20-18(24)11-7-12(22(25)26)9-13(8-11)23(27)28/h2-4,7-9,21H,5-6H2,1H3,(H,20,24) INCHIAUX=GWIFYTXFVJTXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111497 SCANS=9063 60.15852 2796.0 63.023659 14241.0 64.018959 2628.0 68.995453 3009.0 75.981033 2322.0 78.374321 2266.0 78.700897 2230.0 82.39756 2763.0 87.817032 2359.0 95.014008 10617.0 104.284203 3788.0 112.985619 19009.0 146.961594 13564.0 162.982651 3043.0 167.010071 81164.0 174.956314 92758.0 210.01416 3170.0 233.049469 24549.0 238.01152 2638.0 242.943436 67345.0 242.985901 3747.0 270.981232 2921.0 310.931458 38828.0 320.976044 3302.0 378.91861 10355.0 401.066437 352022.0 406.974121 5637.0 426.984222 4028.0 446.971466 31532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111498 PEPMASS=151.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)methan-1-ol CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CO)cc(OC)c1 INCHI=InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3 INCHIAUX=AUDBREYGQOXIFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111498 SCANS=9064 50.015739 2552.0 51.023621 6788.0 53.039101 82380.0 53.041779 3533.0 55.018429 15100.0 57.794891 2886.0 65.039032 36691.0 67.054657 73088.0 68.982597 2881.0 77.038918 3990.0 78.046623 25017.0 79.054543 50664.0 80.062393 12779.0 81.033791 24127.0 81.07016 20016.0 82.014069 6657.0 86.993172 6470.0 89.465584 3815.0 91.05442 887333.0 92.062027 5823.0 93.070053 116312.0 94.040527 13772.0 95.049217 96219.0 95.085617 18021.0 100.024559 35708.0 100.575752 2691.0 103.054367 12251.0 104.284241 3161.0 105.002876 9569.0 105.044868 23087.0 105.069946 3549.0 106.041382 33764.0 107.04937 12426.0 107.475906 14555.0 108.056938 205779.0 109.064796 72700.0 110.008453 6330.0 110.034813 89383.0 116.481178 6589.0 118.034119 5578.0 119.049026 18635.0 121.064789 736579.0 122.072189 3842.0 123.080276 103623.0 123.089706 5557.0 124.725319 2917.0 125.059509 2859.0 128.019241 83397.0 128.045685 6584.0 136.051849 103436.0 139.07518 10616.0 141.784698 2521.0 146.029633 12587.0 150.594971 3975.0 151.061523 985195.0 151.075211 4138150.0 151.558456 5147.0 155.261703 3202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111499 PEPMASS=169.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)methan-1-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CO)cc(OC)c1 INCHI=InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3 INCHIAUX=AUDBREYGQOXIFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111499 SCANS=9065 53.03896 12512.0 53.301628 2298.0 55.054611 3142.0 67.05452 12204.0 72.936897 3145.0 78.046806 3127.0 79.054497 5370.0 81.070297 5086.0 84.959824 13041.0 85.963364 3244.0 86.955917 50729.0 86.964157 34071.0 88.952972 4347.0 89.851509 2937.0 91.054413 91556.0 92.382393 2835.0 93.069992 18829.0 95.049004 14329.0 95.085411 3435.0 99.08078 3319.0 104.966652 4246.0 104.974327 5125.0 108.056686 26651.0 109.064812 29489.0 113.059334 5945.0 113.963593 15552.0 118.655746 3851.0 121.055527 4382.0 121.06472 85148.0 123.080177 31125.0 124.041527 5841.0 124.05188 139680.0 125.059914 4935.0 125.236168 2992.0 127.966713 4402.0 128.950836 4935.0 136.051605 9940.0 139.075272 411599.0 140.078568 5704.0 150.594131 4715.0 151.075241 5765479.0 151.558304 3994.0 164.054474 2547.0 169.085663 94418.0 192.101212 13750.0 215.736557 2965.0 222.970551 2624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111500 PEPMASS=292.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(2-hydroxy-5-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-t rione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(O)=N1 INCHI=InChI=1S/C10H7N5O6/c16-6-2-1-4(15(20)21)3-5(6)13-14-7-8(17)11-10(19)12-9(7)18/h1-3,13,16H,(H2,11,12,17,18,19) INCHIAUX=MOCCDYJPNJYYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111500 SCANS=9066 57.808159 2096.0 57.95713 2294.0 60.430931 2126.0 60.545952 2000.0 87.925179 2825.0 103.920341 12540.0 104.296013 2562.0 127.014748 208381.0 130.082184 2510.0 155.658997 2229.0 178.613037 2391.0 179.009781 13950.0 196.356613 2337.0 233.87886 9945.0 292.032837 37331.0 368.807709 2177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111501 PEPMASS=294.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[(2-hydroxy-5-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-t rione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(O)=N1 INCHI=InChI=1S/C10H7N5O6/c16-6-2-1-4(15(20)21)3-5(6)13-14-7-8(17)11-10(19)12-9(7)18/h1-3,13,16H,(H2,11,12,17,18,19) INCHIAUX=MOCCDYJPNJYYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111501 SCANS=9067 51.515999 2333.0 67.042183 17670.0 67.282211 2770.0 80.013077 2615.0 80.049927 3296.0 95.03672 175047.0 96.044357 28296.0 100.247704 2378.0 104.282959 2609.0 114.029846 13519.0 118.16774 2687.0 123.031418 36598.0 124.039436 21774.0 126.05455 3566.0 136.204102 3120.0 142.012024 5445.0 142.02475 146392.0 150.042221 2795.0 153.029541 374998.0 154.037354 1246189.0 180.039963 3577.0 203.033524 2813.0 205.04895 4421.0 208.035339 14598.0 224.029648 13714.0 248.053741 148105.0 248.082458 5805.0 249.02565 4671.0 251.040985 10344.0 252.024979 15335.0 276.035675 5604.0 294.046631 909319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111502 PEPMASS=585.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(2-hydroxy-5-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-t rione CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(O)=N1 INCHI=InChI=1S/C10H7N5O6/c16-6-2-1-4(15(20)21)3-5(6)13-14-7-8(17)11-10(19)12-9(7)18/h1-3,13,16H,(H2,11,12,17,18,19) INCHIAUX=MOCCDYJPNJYYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111502 SCANS=9068 64.359596 2302.0 70.813118 2533.0 127.015121 15232.0 132.502563 2922.0 136.22374 3269.0 190.044205 2747.0 213.180557 2646.0 228.71167 3178.0 292.032104 12208.0 501.922058 2896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111503 PEPMASS=469.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15 ,20>]docos-11-ene-8-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=QGWDYPREORDRIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111503 SCANS=9069 51.432301 2620.0 67.265709 2866.0 71.005791 2518.0 81.069908 15757.0 92.38343 3557.0 93.069542 3966.0 95.085487 37291.0 104.290543 4079.0 105.069153 3479.0 107.085442 15808.0 109.100937 5915.0 119.085289 13927.0 121.100906 20407.0 123.116699 5110.0 133.100952 13753.0 134.244781 2716.0 135.079559 4279.0 135.116776 15950.0 145.101044 5074.0 147.11644 12768.0 149.096085 14878.0 149.13266 4946.0 161.133041 6478.0 163.111008 2709.0 163.14772 4005.0 173.132217 6365.0 175.147522 24838.0 177.127426 6138.0 177.163376 34121.0 187.148605 4874.0 189.126083 2995.0 189.163315 22811.0 201.162094 3264.0 205.158173 11900.0 207.17421 3507.0 215.143661 5610.0 217.158203 15676.0 219.13678 4499.0 233.153809 13597.0 235.169479 5364.0 265.9617 3695.0 271.20517 4212.0 275.197937 3336.0 317.210419 16015.0 405.314453 11091.0 417.728271 2927.0 423.323273 34685.0 451.320892 29134.0 469.330505 1456649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111504 PEPMASS=467.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15 ,20>]docos-11-ene-8-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=QGWDYPREORDRIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111504 SCANS=9070 65.207314 2810.0 73.891563 3156.0 87.056633 2459.0 125.324677 2700.0 136.236389 2489.0 177.848572 2853.0 194.923325 2996.0 250.795944 3068.0 336.313965 2908.0 338.315399 2720.0 423.326721 73337.0 423.389069 4360.0 466.981476 31565.0 467.316528 2476373.0 556.499451 3359.0 660.046204 3078.0 822.084534 3156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111505 PEPMASS=513.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15 ,20>]docos-11-ene-8-carboxylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=QGWDYPREORDRIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111505 SCANS=9071 78.231232 3143.0 86.502037 2519.0 89.853783 2425.0 92.387253 3020.0 104.297951 3300.0 104.953796 9385.0 111.965103 2481.0 112.985397 3969.0 120.948334 2778.0 165.388168 3202.0 192.192505 3578.0 196.622543 3212.0 207.560287 13083.0 308.913147 4340.0 376.902161 5902.0 423.324188 4945.0 467.316528 578681.0 492.970795 4791.0 512.975708 38791.0 582.945129 2713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111506 PEPMASS=937.655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15 ,20>]docos-11-ene-8-carboxylic acid CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=QGWDYPREORDRIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111506 SCANS=9072 70.517464 4931.0 76.625526 4700.0 80.911377 4361.0 81.069527 17842.0 95.085663 41841.0 99.286537 4665.0 105.069649 4447.0 107.084549 19099.0 108.987961 4593.0 109.100052 22888.0 111.703247 4837.0 119.085487 40311.0 121.101044 44720.0 123.079536 5340.0 123.115952 10218.0 124.686417 4753.0 126.031212 5846.0 133.099976 22213.0 133.574951 4761.0 135.115845 27511.0 137.096008 6224.0 147.115646 29422.0 149.096115 36773.0 149.13176 18315.0 151.110641 5231.0 159.115936 7500.0 161.131104 20968.0 163.110916 9562.0 163.146866 11273.0 171.11644 7498.0 173.131134 30927.0 175.110275 6904.0 175.147675 72844.0 177.127838 43061.0 177.162674 20220.0 177.629379 5065.0 187.147888 34985.0 189.127106 7734.0 189.163513 117919.0 191.141617 9168.0 193.157547 20376.0 199.147003 26460.0 205.158371 67199.0 207.174377 43148.0 215.141815 30775.0 217.158417 108865.0 219.13739 9017.0 227.179001 5348.0 231.173218 6767.0 233.153244 85140.0 235.169327 69715.0 245.151352 5148.0 245.189026 9989.0 249.181747 5677.0 253.193756 20613.0 257.186432 6601.0 261.148376 7739.0 261.182465 9152.0 263.164093 40235.0 271.203491 24604.0 275.198273 10108.0 277.181213 6365.0 291.194061 20410.0 299.199554 8253.0 301.215424 21279.0 317.210327 95591.0 405.314819 70815.0 423.324432 176034.0 427.512451 5473.0 451.320709 19472.0 469.330688 6170987.0 510.358124 10788.0 808.072388 5253.0 871.932251 6525.0 937.655029 762001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111507 PEPMASS=283.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneuridine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3ccc(O)nc3=O)C2O1 INCHI=InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9-,10-/m1/s1 INCHIAUX=GFDUSNQQMOENLR-PEBGCTIMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111507 SCANS=9073 58.073151 2480.0 61.40345 2104.0 65.994293 3022.0 65.998161 88406.0 68.013962 3043.0 73.964851 2463.0 94.029663 11717.0 96.044907 2857.0 96.910469 2614.0 99.00853 3524.0 108.045464 18185.0 110.02446 4197.0 111.02005 3013.0 116.403641 2429.0 120.045311 4034.0 122.024544 2847.0 134.024307 13445.0 136.040192 3253.0 136.22644 3142.0 152.035782 2257.0 152.977997 5000.0 164.035416 3008.0 182.045715 2884.0 183.691269 2400.0 213.379318 4029.0 214.924347 2737.0 218.918915 3010.0 225.05098 10542.0 236.930252 14519.0 240.087585 1240281.0 283.093323 270944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111508 PEPMASS=307.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneuridine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3ccc(O)nc3=O)C2O1 INCHI=InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9-,10-/m1/s1 INCHIAUX=GFDUSNQQMOENLR-PEBGCTIMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111508 SCANS=9074 55.162479 2793.0 73.955093 2491.0 77.538582 2517.0 104.291687 2810.0 110.942627 2593.0 135.016357 393052.0 168.991623 10575.0 173.082001 2711.0 176.042679 2884.0 187.002457 40351.0 195.062347 24509.0 203.181488 2878.0 205.012939 14145.0 210.005875 7335.0 247.005722 104804.0 265.015991 37220.0 286.611359 3640.0 307.089417 2586580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111509 PEPMASS=285.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneuridine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3ccc(O)nc3=O)C2O1 INCHI=InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9-,10-/m1/s1 INCHIAUX=GFDUSNQQMOENLR-PEBGCTIMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111509 SCANS=9075 55.054699 3131.0 57.03389 4035.0 59.049561 251596.0 69.029823 3782.0 69.033836 52093.0 70.028961 19269.0 71.013046 163680.0 73.02877 18119.0 73.065132 3248.0 82.685913 2300.0 84.821503 3004.0 85.028587 12686.0 87.044197 4902.0 92.379189 2762.0 95.049271 4418.0 96.008301 10953.0 97.028358 48825.0 101.059692 12957.0 105.621948 2331.0 113.034447 1318017.0 115.038857 76063.0 118.656601 2366.0 129.054382 4162.0 148.039032 11542.0 155.070358 17000.0 160.210266 2290.0 173.080673 420038.0 179.044525 2991.0 209.05545 14117.0 212.343719 3064.0 220.709274 2406.0 227.065933 108955.0 267.097595 2560.0 285.106232 31118.0 285.137085 3431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111510 PEPMASS=329.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneuridine CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3ccc(O)nc3=O)C2O1 INCHI=InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9-,10-/m1/s1 INCHIAUX=GFDUSNQQMOENLR-PEBGCTIMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111510 SCANS=9076 53.915531 1929.0 59.881409 2008.0 74.412903 1937.0 90.933693 7975.0 134.303207 2919.0 136.036896 2284.0 136.234436 2468.0 146.92392 4278.0 158.002228 2779.0 185.433792 2294.0 192.928772 2683.0 240.088272 8613.0 283.093719 12813.0 290.028107 2674.0 310.512177 2636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111511 PEPMASS=491.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-{1-[(4-chlorophenyl)carbonyl]-5-methox y-2-methylindol-3-yl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc3c(c1)OCCO3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H23ClN2O5/c1-16-21(15-26(31)29-19-7-10-24-25(13-19)35-12-11-34-24)22-14-20(33-2)8-9-23(22)30(16)27(32)17-3-5-18(28)6-4-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31) INCHIAUX=UACUHFBMYSCKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111511 SCANS=9077 50.015709 4208.0 51.023338 24749.0 69.034126 3739.0 75.02285 6547.0 77.698036 3442.0 79.018051 7697.0 86.99968 56443.0 90.955406 3798.0 110.999718 14949.0 129.009979 16153.0 136.218048 3273.0 138.571686 3492.0 138.994324 5979418.0 147.570053 3337.0 152.070343 521469.0 160.075912 6194.0 174.091019 288835.0 176.070541 15391.0 178.049866 19201.0 194.081238 36991.0 202.085953 18606.0 214.195908 3900.0 216.263321 3691.0 270.067291 67641.0 277.110565 8453.0 284.082397 4267.0 290.057465 28883.0 297.055511 5166.0 298.062836 8053.0 306.860199 4088.0 312.077637 2697513.0 313.080322 5563.0 314.092072 5368.0 316.040558 4594.0 333.123718 5955.0 335.138916 38409.0 337.117981 8500.0 340.072357 106051.0 445.130219 24826.0 449.125519 13161.0 458.101929 19226.0 473.124603 147246.0 491.135712 3800289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111512 PEPMASS=513.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-{1-[(4-chlorophenyl)carbonyl]-5-methox y-2-methylindol-3-yl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc3c(c1)OCCO3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H23ClN2O5/c1-16-21(15-26(31)29-19-7-10-24-25(13-19)35-12-11-34-24)22-14-20(33-2)8-9-23(22)30(16)27(32)17-3-5-18(28)6-4-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31) INCHIAUX=UACUHFBMYSCKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111512 SCANS=9078 58.079369 3319.0 73.959328 3854.0 145.407013 3906.0 208.253311 16234.0 279.834015 3410.0 342.654388 3037.0 409.399292 3473.0 498.0979 5620.0 510.116943 4460.0 513.11792 6774953.0 516.144897 3643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111513 PEPMASS=535.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-{1-[(4-chlorophenyl)carbonyl]-5-methox y-2-methylindol-3-yl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc3c(c1)OCCO3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H23ClN2O5/c1-16-21(15-26(31)29-19-7-10-24-25(13-19)35-12-11-34-24)22-14-20(33-2)8-9-23(22)30(16)27(32)17-3-5-18(28)6-4-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31) INCHIAUX=UACUHFBMYSCKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111513 SCANS=9079 60.54829 2266.0 60.62431 2366.0 92.395111 3047.0 104.302696 3281.0 110.698883 2634.0 111.000717 4283.0 136.23233 3387.0 137.468414 3117.0 150.020187 3594.0 154.99025 12819.0 156.024765 2765.0 158.060562 5983.0 186.786407 2516.0 228.37001 2853.0 255.046188 18278.0 269.061462 13594.0 270.069672 14387.0 282.033203 13795.0 297.055878 97850.0 312.079285 84430.0 329.044098 4098.0 351.135864 15687.0 372.818298 2700.0 463.305908 2865.0 489.12204 419544.0 534.987061 4559.0 535.133606 3638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111514 PEPMASS=489.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-{1-[(4-chlorophenyl)carbonyl]-5-methox y-2-methylindol-3-yl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc3c(c1)OCCO3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H23ClN2O5/c1-16-21(15-26(31)29-19-7-10-24-25(13-19)35-12-11-34-24)22-14-20(33-2)8-9-23(22)30(16)27(32)17-3-5-18(28)6-4-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31) INCHIAUX=UACUHFBMYSCKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111514 SCANS=9080 65.155617 2986.0 66.821274 3315.0 68.995338 4945.0 82.413094 3210.0 85.001106 2736.0 86.147751 2850.0 111.000397 46596.0 120.374924 2970.0 122.024597 22439.0 136.232513 4120.0 148.956818 24102.0 149.011276 6321.0 150.019318 36350.0 150.057068 3353.0 153.011185 14916.0 154.990463 17168.0 157.053757 28741.0 158.060959 185989.0 163.170822 3098.0 172.076004 4847.0 216.943939 12730.0 254.037598 20878.0 255.045395 133528.0 268.053986 16979.0 269.026001 24638.0 269.060577 144523.0 270.068726 92355.0 272.048584 18342.0 279.046112 25080.0 282.03244 183425.0 284.084778 13739.0 284.931427 19374.0 288.044281 4489.0 294.06958 7346.0 295.040924 11750.0 296.048798 39760.0 297.055817 657459.0 301.051392 29590.0 310.066528 4389.0 312.079498 828489.0 323.033478 4958.0 329.046448 38678.0 338.057465 12522.0 352.920258 17383.0 404.978027 19197.0 420.905884 3786.0 448.971924 4089.0 453.143585 5418.0 461.129913 6384.0 465.591431 2899.0 468.978271 12763.0 474.100342 20727.0 487.108154 12210.0 489.122101 2026000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111515 PEPMASS=382.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1c(O)nc2ccccc2c1C(O)=Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H17N3O3/c27-21(15-9-3-1-4-10-15)26-20-19(22(28)24-16-11-5-2-6-12-16)17-13-7-8-14-18(17)25-23(20)29/h1-14H,(H,24,28)(H,25,29)(H,26,27) INCHIAUX=JMSFFTJBVGXKHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111515 SCANS=9081 51.352211 2313.0 116.050278 6550.0 121.029572 21798.0 129.25415 3000.0 131.037811 4564.0 132.045624 484803.0 143.410004 2807.0 157.040619 48191.0 160.039948 4033.0 185.035721 49052.0 192.082031 49424.0 202.08783 3216.0 217.077438 5938.0 219.093811 3330.0 220.076828 17288.0 232.088348 4148.0 235.087769 69704.0 236.07196 35606.0 245.072601 5470.0 260.082367 19902.0 261.066864 60593.0 263.082764 585356.0 289.063263 4762.0 290.070099 4170.0 321.18277 2747.0 338.130676 10493.0 361.979034 2765.0 366.868225 3123.0 382.120026 1180991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111516 PEPMASS=406.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1c(O)nc2ccccc2c1C(O)=Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H17N3O3/c27-21(15-9-3-1-4-10-15)26-20-19(22(28)24-16-11-5-2-6-12-16)17-13-7-8-14-18(17)25-23(20)29/h1-14H,(H,24,28)(H,25,29)(H,26,27) INCHIAUX=JMSFFTJBVGXKHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111516 SCANS=9082 66.729439 2776.0 71.743011 2720.0 73.939636 3580.0 82.383774 3351.0 82.586746 2553.0 92.363121 3813.0 105.033463 23213.0 114.777496 2796.0 126.030533 4362.0 126.178368 2642.0 166.025986 88447.0 180.081223 19199.0 184.08638 2654.0 202.802429 2815.0 236.322159 2544.0 269.06781 47565.0 271.560425 3197.0 277.917603 3138.0 285.062378 15609.0 313.057648 612247.0 354.08606 3043.0 362.127472 4059.0 388.107025 13756.0 406.11557 1807275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111517 PEPMASS=384.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1c(O)nc2ccccc2c1C(O)=Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H17N3O3/c27-21(15-9-3-1-4-10-15)26-20-19(22(28)24-16-11-5-2-6-12-16)17-13-7-8-14-18(17)25-23(20)29/h1-14H,(H,24,28)(H,25,29)(H,26,27) INCHIAUX=JMSFFTJBVGXKHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111517 SCANS=9083 61.146549 2156.0 82.3899 2756.0 104.270363 3743.0 105.033493 122148.0 180.080399 3130.0 247.086533 18615.0 291.075867 252376.0 317.539459 3028.0 384.349335 4547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111518 PEPMASS=765.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1c(O)nc2ccccc2c1C(O)=Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H17N3O3/c27-21(15-9-3-1-4-10-15)26-20-19(22(28)24-16-11-5-2-6-12-16)17-13-7-8-14-18(17)25-23(20)29/h1-14H,(H,24,28)(H,25,29)(H,26,27) INCHIAUX=JMSFFTJBVGXKHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111518 SCANS=9084 59.081059 2963.0 61.918079 3169.0 66.274696 3122.0 73.95343 4503.0 74.359993 3387.0 82.398201 3512.0 92.376129 4817.0 94.078957 3033.0 132.045441 25284.0 263.08255 21005.0 382.064056 4612.0 382.120392 137199.0 535.119934 3434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111519 PEPMASS=322.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)thiophene-2-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1 INCHI=InChI=1S/C14H13NO4S2/c16-14(17)13-7-12(9-20-13)21(18,19)15-6-5-10-3-1-2-4-11(10)8-15/h1-4,7,9H,5-6,8H2,(H,16,17) INCHIAUX=NADTWWWCPKHBGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111519 SCANS=9085 60.93018 2263.0 63.96204 20351.0 64.969856 28600.0 80.487602 2526.0 82.401093 2377.0 82.755577 2237.0 82.995911 107098.0 83.013496 2461.0 92.379982 2896.0 130.066208 10135.0 146.958054 197156.0 164.992096 2436.0 176.816147 2391.0 191.946686 12368.0 196.043274 4744.0 272.315979 2386.0 278.031555 711980.0 322.021362 206805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111520 PEPMASS=324.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)thiophene-2-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1 INCHI=InChI=1S/C14H13NO4S2/c16-14(17)13-7-12(9-20-13)21(18,19)15-6-5-10-3-1-2-4-11(10)8-15/h1-4,7,9H,5-6,8H2,(H,16,17) INCHIAUX=NADTWWWCPKHBGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111520 SCANS=9086 68.99749 6226.0 76.951683 13775.0 81.780617 3398.0 82.995438 14776.0 84.974403 10127.0 104.062172 13268.0 105.070007 272797.0 110.98983 6608.0 115.054321 3523.0 116.06205 16811.0 116.852257 2909.0 117.05777 26336.0 117.069817 12370.0 130.065109 23143.0 132.080917 2009164.0 133.088715 385578.0 141.000519 204978.0 142.979813 18861.0 149.005936 3274.0 152.409729 2807.0 154.991241 38427.0 156.011887 10222.0 157.957565 2990.0 167.016235 15235.0 185.042145 2759.0 190.946732 235344.0 202.998398 5160.0 205.014908 4248.0 231.047638 12435.0 259.996582 15470.0 260.073822 37689.0 274.445374 2689.0 276.998169 5278.0 282.907104 3827.0 283.533661 3890.0 295.009308 119682.0 297.162903 3317.0 306.024048 3724.0 324.035858 2882402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111521 PEPMASS=645.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)thiophene-2-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1 INCHI=InChI=1S/C14H13NO4S2/c16-14(17)13-7-12(9-20-13)21(18,19)15-6-5-10-3-1-2-4-11(10)8-15/h1-4,7,9H,5-6,8H2,(H,16,17) INCHIAUX=NADTWWWCPKHBGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111521 SCANS=9087 53.969059 3062.0 56.9799 3865.0 63.962002 29097.0 64.969917 39959.0 65.662399 2862.0 66.862793 3364.0 69.821831 2838.0 78.709892 2953.0 82.403236 4690.0 82.995857 90275.0 83.013924 5534.0 90.373466 3377.0 130.06601 6697.0 146.958084 284411.0 161.481079 2939.0 166.833282 3414.0 174.956406 4516.0 196.044281 7646.0 210.488754 5910.0 216.507812 3309.0 221.252411 3314.0 240.629562 3224.0 278.031677 1511112.0 322.021423 1102117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111522 PEPMASS=409.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-phenylpro p-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C27H24N2O2/c1-31-21-14-12-20(13-15-21)27-26-23(22-9-5-6-10-24(22)28-26)17-18-29(27)25(30)16-11-19-7-3-2-4-8-19/h2-16,27-28H,17-18H2,1H3/b16-11+ INCHIAUX=DVTCVHHMJPHVPH-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111522 SCANS=9088 72.040573 3031.0 77.038628 3518.0 90.469116 3317.0 91.054367 36916.0 101.082703 3097.0 103.054169 239523.0 104.302406 4332.0 105.506332 3423.0 117.070396 4399.0 121.064728 385514.0 129.07019 7015.0 130.064972 7098.0 131.049118 2372941.0 136.058395 4405.0 136.075653 368657.0 144.080719 799724.0 145.06488 29759.0 148.075455 4868.0 154.065582 4670.0 157.064606 5101.0 160.076202 8133.0 171.091537 1706305.0 188.070038 14117.0 196.075912 3935.0 223.110809 26514.0 230.096207 22160.0 231.104416 25776.0 236.106689 19515.0 246.127579 36541.0 247.098541 15447.0 250.122162 74761.0 256.11142 6192.0 259.100372 8327.0 259.795502 3644.0 260.105957 4331.0 262.122437 188762.0 266.11795 32725.0 274.122101 253624.0 277.132477 4316.0 278.138214 4476.0 279.148804 2102765.0 299.791779 4085.0 301.133026 1938863.0 305.129059 5060.0 381.158447 13216.0 409.190308 2046777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111523 PEPMASS=431.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-phenylpro p-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C27H24N2O2/c1-31-21-14-12-20(13-15-21)27-26-23(22-9-5-6-10-24(22)28-26)17-18-29(27)25(30)16-11-19-7-3-2-4-8-19/h2-16,27-28H,17-18H2,1H3/b16-11+ INCHIAUX=DVTCVHHMJPHVPH-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111523 SCANS=9089 55.398411 2544.0 59.945679 2226.0 62.564301 2653.0 90.976608 17355.0 92.806503 2577.0 123.096153 3038.0 158.963959 5720.0 162.826065 2828.0 162.90773 2988.0 182.042023 4272.0 182.057388 118239.0 186.867142 2345.0 187.336945 2307.0 209.935867 2549.0 209.954117 3178.0 226.950867 32741.0 409.483185 2614.0 431.172089 1178865.0 449.184387 2610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111524 PEPMASS=453.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-phenylpro p-2-en-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C27H24N2O2/c1-31-21-14-12-20(13-15-21)27-26-23(22-9-5-6-10-24(22)28-26)17-18-29(27)25(30)16-11-19-7-3-2-4-8-19/h2-16,27-28H,17-18H2,1H3/b16-11+ INCHIAUX=DVTCVHHMJPHVPH-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111524 SCANS=9090 84.71727 2849.0 112.985641 203846.0 120.919243 2602.0 170.183014 3056.0 180.97316 68540.0 233.084641 80581.0 242.986023 3087.0 248.108429 101343.0 248.932526 5589.0 248.960602 142371.0 266.986267 3277.0 269.567261 2713.0 273.250122 2487.0 275.118103 3145.0 286.111206 4038.0 316.947601 95499.0 316.987335 5019.0 336.986938 3440.0 348.983978 2954.0 366.97934 30641.0 384.936218 9488.0 386.982269 3332.0 407.176636 420885.0 432.970734 37034.0 452.978699 75109.0 849.570374 3057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111525 PEPMASS=407.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-phenylpro p-2-en-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C27H24N2O2/c1-31-21-14-12-20(13-15-21)27-26-23(22-9-5-6-10-24(22)28-26)17-18-29(27)25(30)16-11-19-7-3-2-4-8-19/h2-16,27-28H,17-18H2,1H3/b16-11+ INCHIAUX=DVTCVHHMJPHVPH-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111525 SCANS=9091 92.411049 3026.0 104.324753 3223.0 114.208481 3076.0 118.698608 2950.0 133.707169 3065.0 146.060883 27315.0 167.061188 6084.0 172.076401 5105.0 232.076736 337571.0 233.084732 1413825.0 243.092773 11679.0 244.096207 14911.0 245.084625 5125.0 248.108261 1075830.0 259.087158 3580.0 261.104095 6072.0 275.119202 40507.0 276.127045 4879.0 286.111206 62192.0 342.979431 14030.0 366.979797 6959.0 386.979095 12928.0 392.152283 4252.0 407.176697 2923272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111526 PEPMASS=364.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dichlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C16H10Cl2N2O2S/c17-11-6-5-9(7-12(11)18)14(21)8-23-16-19-13-4-2-1-3-10(13)15(22)20-16/h1-7H,8H2,(H,19,20,22) INCHIAUX=SCVNTUZPXIMMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111526 SCANS=9092 51.093601 2899.0 52.46463 2380.0 64.515579 2468.0 82.385323 2848.0 84.317841 2485.0 86.625877 3327.0 92.365913 3210.0 117.739723 2385.0 120.044327 16912.0 134.37796 2698.0 136.315857 2611.0 137.737228 2818.0 138.070892 4461.0 145.039444 162063.0 147.055389 3366.0 151.155136 2616.0 158.976059 221768.0 162.000977 4861.0 172.955338 681821.0 178.019272 11398.0 179.027222 3639.0 183.971664 27912.0 186.971619 10984.0 191.027283 5151.0 192.035095 15095.0 199.689957 3113.0 202.946335 3104.0 212.054535 9714.0 220.62941 3402.0 240.048279 6431.0 243.93837 4513.0 312.01001 21107.0 318.985931 3816.0 346.979858 576895.0 364.99057 2052538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111527 PEPMASS=362.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dichlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C16H10Cl2N2O2S/c17-11-6-5-9(7-12(11)18)14(21)8-23-16-19-13-4-2-1-3-10(13)15(22)20-16/h1-7H,8H2,(H,19,20,22) INCHIAUX=SCVNTUZPXIMMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111527 SCANS=9093 66.749443 2736.0 69.233047 2837.0 81.631126 2445.0 81.817337 2182.0 92.384819 2885.0 99.925911 2959.0 106.046127 2429.0 124.057053 10117.0 135.380096 2397.0 142.992767 4404.0 145.040863 219767.0 157.982422 2927.0 158.97876 4997.0 159.056763 3698.0 161.03569 40082.0 162.035568 4449.0 166.868637 2591.0 189.013458 14152.0 190.020798 264194.0 192.989624 6030.0 196.024536 24026.0 198.98317 2856.0 216.929962 3727.0 218.944244 3758.0 239.571899 3318.0 267.034088 3691.0 287.996643 3612.0 292.983124 4701.0 303.009644 13596.0 318.980927 2740.0 319.971924 13374.0 327.000092 80611.0 329.111053 22795.0 334.97879 19667.0 342.980011 118096.0 344.863739 2746.0 362.9776 490047.0 363.094635 15099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111528 PEPMASS=386.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dichlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C16H10Cl2N2O2S/c17-11-6-5-9(7-12(11)18)14(21)8-23-16-19-13-4-2-1-3-10(13)15(22)20-16/h1-7H,8H2,(H,19,20,22) INCHIAUX=SCVNTUZPXIMMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111528 SCANS=9094 60.639721 2461.0 60.849079 2539.0 71.377274 2441.0 83.718536 2380.0 85.350677 2307.0 92.368851 3494.0 94.194771 2148.0 94.454407 2360.0 131.845108 2472.0 308.276947 3283.0 311.046844 2238.0 383.77478 2616.0 386.461945 10796.0 386.972321 1014701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111529 PEPMASS=599.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peracetate Ononine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1 INCHI=InChI=1S/C30H30O13/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(43-25)42-21-10-11-24-22(12-21)26(35)23(13-38-24)19-6-8-20(36-5)9-7-19/h6-13,25,27-30H,14H2,1-5H3 INCHIAUX=BMFOZSVMUKDKPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111529 SCANS=9095 53.039181 5000.0 61.028782 4968.0 66.743683 4882.0 81.033684 90969.0 89.33046 4178.0 92.376587 4177.0 94.422523 4231.0 97.028412 87267.0 97.034889 7239.0 99.044083 5574.0 104.288368 4644.0 107.049118 24511.0 109.028343 1436118.0 118.041473 8415.0 121.867737 4266.0 127.038834 392641.0 137.022446 7179.0 139.038773 81000.0 154.026001 7177.0 163.040207 5724.0 169.049347 645991.0 169.79805 4359.0 209.490173 13462.0 211.060455 98885.0 213.090958 94255.0 222.72229 4594.0 237.054382 68227.0 241.08432 10374.0 253.049362 27412.0 254.056961 193956.0 267.944977 9064.0 269.080322 15373116.0 270.223572 8582.0 271.080658 174575.0 314.137787 6034.0 331.101624 297219.0 599.174622 929075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111530 PEPMASS=621.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peracetate Ononine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1 INCHI=InChI=1S/C30H30O13/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(43-25)42-21-10-11-24-22(12-21)26(35)23(13-38-24)19-6-8-20(36-5)9-7-19/h6-13,25,27-30H,14H2,1-5H3 INCHIAUX=BMFOZSVMUKDKPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111530 SCANS=9096 54.712421 3441.0 57.16954 3627.0 66.746094 5946.0 81.033508 18873.0 83.010452 4509.0 86.847733 3480.0 88.170357 4723.0 92.383041 4365.0 97.028397 7555.0 109.028389 108934.0 122.939178 4369.0 127.038544 23022.0 135.435852 3698.0 136.207687 4005.0 156.71048 4488.0 169.049286 49381.0 182.113998 4273.0 191.031342 34439.0 202.74263 4518.0 211.059418 23602.0 220.65834 3930.0 233.041428 42053.0 251.052307 209904.0 266.993774 4175.0 269.080963 58757.0 291.062286 2138633.0 293.062408 146912.0 309.072144 15793.0 332.089172 13893.0 353.08374 429808.0 359.090454 5191.0 377.100586 32613.0 419.106873 11489.0 528.985901 4153.0 561.136108 241488.0 606.133423 8794.0 617.168823 6341.0 621.157166 10523201.0 625.187378 5226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111531 PEPMASS=643.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Peracetate Ononine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1 INCHI=InChI=1S/C30H30O13/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(43-25)42-21-10-11-24-22(12-21)26(35)23(13-38-24)19-6-8-20(36-5)9-7-19/h6-13,25,27-30H,14H2,1-5H3 INCHIAUX=BMFOZSVMUKDKPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111531 SCANS=9097 60.544861 3144.0 96.152229 2778.0 99.009903 3405.0 112.986053 16492.0 175.98761 2851.0 214.292847 2884.0 303.503052 2751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111532 PEPMASS=461.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Daidzin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2 INCHIAUX=KYQZWONCHDNPDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111532 SCANS=9098 66.741043 3888.0 72.497513 3617.0 73.948669 2943.0 82.394524 4144.0 92.374519 3477.0 94.087334 3175.0 102.828453 3476.0 141.410736 3076.0 171.498398 3349.0 207.05159 7376.0 211.946045 4824.0 251.0383 4262.0 252.043045 786580.0 253.050903 3668737.0 254.055557 3590.0 256.911743 17868.0 295.060516 17778.0 324.898895 15165.0 392.883545 17020.0 415.103577 1801127.0 416.109222 4617.0 461.109253 418614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111533 PEPMASS=417.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daidzin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2 INCHIAUX=KYQZWONCHDNPDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111533 SCANS=9099 56.870491 3191.0 58.28146 3367.0 61.692089 3226.0 72.140907 3632.0 82.382103 3782.0 83.437683 3315.0 101.795967 3709.0 137.022949 36455.0 145.025803 4051.0 199.075592 57367.0 227.069748 33449.0 237.054626 6669.0 254.01326 4911.0 254.057465 5142.0 255.064667 11953598.0 256.122101 7364.0 417.116943 851062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111534 PEPMASS=439.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daidzin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2 INCHIAUX=KYQZWONCHDNPDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111534 SCANS=9100 82.386414 2505.0 118.240662 2936.0 157.944809 3503.0 169.464569 2746.0 173.965073 2725.0 176.773483 2914.0 179.876389 3322.0 185.04158 4446.0 192.533249 2836.0 208.492081 5922.0 208.515274 6403.0 239.461914 3156.0 267.965607 3581.0 277.046631 1231637.0 295.056641 13359.0 303.413422 4497.0 318.07254 4372.0 381.509949 3415.0 439.099121 4095457.0 457.110199 28937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111535 PEPMASS=415.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Daidzin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2 INCHIAUX=KYQZWONCHDNPDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111535 SCANS=9101 52.679291 3394.0 117.195396 3871.0 132.021545 41101.0 135.00853 7218.0 157.962708 3722.0 195.044922 8250.0 208.052612 28532.0 220.132462 3733.0 223.039795 81967.0 224.04747 50372.0 251.034592 96044.0 252.04277 4954625.0 253.050446 1537650.0 267.065552 14722.0 278.914398 8526.0 295.061249 64761.0 296.612213 3378.0 325.072357 7223.0 346.876404 4070.0 387.691742 3560.0 415.103607 7374217.0 416.106995 5325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111536 PEPMASS=255.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Epiestradiol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(O)cc4CCC3C1CCC2O INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 INCHIAUX=VOXZDWNPVJITMN-SFFUCWETSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111536 SCANS=9102 54.38147 69879.0 56.538929 73699.0 60.53109 74132.0 67.054764 550372.0 69.07061 384293.0 71.49511 72996.0 77.245453 75892.0 81.070557 361283.0 95.086128 1646673.0 107.049606 415572.0 109.101578 2298988.0 111.117882 116554.0 123.117088 335237.0 129.554153 74978.0 131.086166 97054.0 133.064957 10963439.0 135.117188 476992.0 145.064926 1658625.0 147.0802 766776.0 157.961624 90298.0 159.080597 34672428.0 161.096466 149145.0 173.096176 903921.0 185.095474 101735.0 199.111847 435687.0 213.125992 103758.0 255.174301 28480308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111537 PEPMASS=159.078 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Epiestradiol CollisionEnergy:102040 [M+2Na]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(O)cc4CCC3C1CCC2O INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 INCHIAUX=VOXZDWNPVJITMN-SFFUCWETSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111537 SCANS=9103 50.386902 4315.0 55.93512 225223.0 57.034191 27229.0 70.958443 23433.0 72.044922 21588.0 72.937721 30892.0 74.857826 4485.0 76.928497 31593.0 76.933296 10146.0 88.969002 52974.0 89.940193 23312.0 90.948387 46119.0 91.05481 73078.0 91.953667 4278.0 105.93512 27717.0 106.979317 7025.0 107.951073 41252.0 115.054619 61633.0 116.062813 7741.0 117.055252 6204.0 117.070053 54627.0 117.934898 8261.0 117.96022 74122.0 125.961113 48151.0 128.950943 283329.0 129.070328 36615.0 131.049423 102253.0 131.085632 575386.0 135.945496 150569.0 135.9702 21273.0 141.069901 211496.0 144.057007 417727.0 144.644928 5421.0 145.063385 6034.0 146.961288 154707.0 153.277252 5514.0 153.955765 94549.0 159.080536 6415494.0 159.156693 37622.0 169.075912 112129.0 169.97789 10055.0 176.972015 5769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111538 PEPMASS=389.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)cc1C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28) INCHIAUX=XMHBLNZIKDYORH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111538 SCANS=9104 73.959244 3445.0 78.202332 2913.0 79.15023 3028.0 85.075363 2769.0 104.294327 3000.0 105.033661 5315.0 115.054176 49182.0 128.062424 7029.0 129.069931 72166.0 130.065262 92648.0 132.080978 34644.0 136.22464 2996.0 136.291748 2890.0 140.295105 3526.0 142.064301 3070.0 146.059845 7285.0 157.049652 6684.0 157.064865 432870.0 159.091766 1236820.0 162.544373 2967.0 170.05957 4464.0 185.059753 5041677.0 185.713333 3635.0 188.070541 66200.0 195.74852 3012.0 198.175766 2969.0 202.085373 6596.0 226.0858 3567.0 231.076828 14236.0 242.080414 3247.0 272.089233 4504.0 326.115173 7010.0 343.143921 364770.0 371.138641 98653.0 372.121857 15658.0 379.844818 3771.0 389.149292 1034445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111539 PEPMASS=387.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)cc1C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28) INCHIAUX=XMHBLNZIKDYORH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111539 SCANS=9105 57.034691 2609.0 57.557011 2558.0 61.220631 2554.0 66.449341 2684.0 68.99501 2824.0 73.973618 3680.0 86.421547 2780.0 92.402679 2939.0 94.0298 11327.0 100.004303 19218.0 102.891586 2812.0 104.310242 3650.0 116.050682 75061.0 118.68531 3285.0 119.050323 25542.0 139.294586 3043.0 140.035233 4685.0 142.066238 13788.0 157.065887 297610.0 158.013016 2716.0 159.092621 13499.0 174.706085 2921.0 182.715195 2736.0 186.056183 4157.0 200.071686 86435.0 212.071182 5595.0 214.087479 159235.0 216.828796 2833.0 216.99054 4135.0 220.98175 2629.0 226.087418 15420.0 240.066422 77295.0 254.984894 4181.0 258.077087 386022.0 282.980133 11960.0 302.98584 4298.0 320.978058 3871.0 342.981323 5541.0 343.145325 77084.0 366.981659 24806.0 372.383636 3091.0 386.982056 64585.0 387.135223 2022690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111540 PEPMASS=411.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)cc1C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28) INCHIAUX=XMHBLNZIKDYORH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111540 SCANS=9106 55.25766 2448.0 60.544788 3196.0 94.748009 2703.0 104.296303 3253.0 104.916588 2587.0 118.667664 4022.0 181.073654 40609.0 182.057846 4431.0 185.059402 12865.0 210.053024 9741.0 233.652985 3735.0 369.478058 3500.0 411.131348 2313840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111541 PEPMASS=775.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)cc1C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28) INCHIAUX=XMHBLNZIKDYORH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111541 SCANS=9107 67.197723 3258.0 86.847893 3386.0 100.003883 15218.0 104.307899 4149.0 116.050163 42581.0 119.049927 22143.0 142.066147 5111.0 157.065445 192946.0 200.071289 84073.0 214.087097 135550.0 226.088837 4837.0 230.327744 4515.0 240.066467 62872.0 258.076874 285512.0 309.367462 3454.0 343.145142 46471.0 387.13501 2303460.0 427.677948 4073.0 466.866364 3967.0 775.277039 13415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111542 PEPMASS=450.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]-2-methylbenzo[g]indole- 3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(OC)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO6/c1-17-24(26(29)33-14-13-30-2)22-16-23(28)20-9-4-5-10-21(20)25(22)27(17)11-12-32-19-8-6-7-18(15-19)31-3/h4-10,15-16,28H,11-14H2,1-3H3 INCHIAUX=KAYOIRVMBZICNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111542 SCANS=9108 50.516941 2718.0 55.16378 2629.0 56.980259 2682.0 59.04966 2987.0 61.725761 3007.0 86.117722 2673.0 91.054253 4891.0 93.069687 5659.0 108.039803 3343.0 119.048782 5378.0 121.065231 4020.0 123.080322 32204.0 133.064896 3220.0 136.052048 13441.0 136.218826 3312.0 151.075317 165888.0 196.074554 3379.0 209.060104 6100.0 210.091187 4249.0 222.054352 9508.0 222.090515 18813.0 223.062317 83562.0 223.099564 20014.0 224.070419 94391.0 236.070541 35933.0 250.085922 248502.0 251.093597 17981.0 303.206665 4712.0 346.13974 3893.0 359.113983 4967.0 374.138092 3855496.0 409.136444 4088.0 418.161224 4852.0 450.186646 80623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111543 PEPMASS=472.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]-2-methylbenzo[g]indole- 3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(OC)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO6/c1-17-24(26(29)33-14-13-30-2)22-16-23(28)20-9-4-5-10-21(20)25(22)27(17)11-12-32-19-8-6-7-18(15-19)31-3/h4-10,15-16,28H,11-14H2,1-3H3 INCHIAUX=KAYOIRVMBZICNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111543 SCANS=9109 53.723511 3338.0 61.587059 3329.0 69.866997 3003.0 82.40094 4482.0 99.104156 2884.0 118.656174 3650.0 202.539413 3243.0 299.698517 3314.0 469.541687 5340.0 472.172485 6848462.0 474.822571 4134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111544 PEPMASS=448.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]-2-methylbenzo[g]indole- 3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(OC)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO6/c1-17-24(26(29)33-14-13-30-2)22-16-23(28)20-9-4-5-10-21(20)25(22)27(17)11-12-32-19-8-6-7-18(15-19)31-3/h4-10,15-16,28H,11-14H2,1-3H3 INCHIAUX=KAYOIRVMBZICNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111544 SCANS=9110 51.416061 2729.0 61.116699 2840.0 66.756844 2751.0 75.340561 2525.0 97.772614 2616.0 102.744263 3706.0 104.308151 3179.0 118.677338 3089.0 120.019524 3389.0 123.045357 21616.0 174.955841 3237.0 175.958435 2928.0 194.061508 32703.0 195.068497 23666.0 207.603317 5373.0 207.625702 14208.0 222.0569 8791.0 223.063202 9099.0 238.051529 38142.0 239.058517 31512.0 266.082184 23035.0 282.077972 4952.0 296.092896 5434.0 297.100708 1123632.0 303.245911 11423.0 324.125763 4119.0 448.177002 1006835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111545 PEPMASS=494.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]-2-methylbenzo[g]indole- 3-carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(OC)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO6/c1-17-24(26(29)33-14-13-30-2)22-16-23(28)20-9-4-5-10-21(20)25(22)27(17)11-12-32-19-8-6-7-18(15-19)31-3/h4-10,15-16,28H,11-14H2,1-3H3 INCHIAUX=KAYOIRVMBZICNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111545 SCANS=9111 59.241901 2309.0 82.409554 3484.0 84.909042 2540.0 104.297127 3336.0 130.075577 2401.0 140.353638 2388.0 152.812881 2386.0 208.542633 2725.0 297.101105 54811.0 448.176971 95245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111546 PEPMASS=296.904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-2-(trichloromethyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(Cl)(Cl)Cl)oc2ccc(Cl)cc12 INCHI=InChI=1S/C10H4Cl4O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-4H INCHIAUX=NTDHYMSVCBGQJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111546 SCANS=9112 65.054672 2723.0 71.048843 2551.0 82.945351 4063.0 84.960083 11349.0 95.42675 2807.0 104.290024 2793.0 114.640511 3065.0 116.906052 19340.0 138.708298 2822.0 147.191406 2832.0 154.99025 5487.0 157.977493 3824.0 164.063416 2885.0 186.921829 4539.0 199.897873 2898.0 204.934158 3360.0 214.917297 15156.0 214.966202 5339.0 232.930969 212746.0 240.91304 6307.0 242.960617 18759.0 244.957657 32167.0 250.849472 3570.0 250.938248 38013.0 255.943695 11372.0 260.926727 25644.0 260.952393 3263.0 261.934692 1835847.0 268.908569 24963.0 273.954224 5260.0 279.230743 11988.0 282.97287 3030.0 296.903351 4449207.0 297.241119 4794.0 299.062408 5334.0 325.2146 3355.0 337.928436 32868.0 441.065247 3471.0 470.953888 3464.0 498.102722 2942.0 505.319153 2954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111547 PEPMASS=164.929 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-2-(trichloromethyl)chromen-4-one CollisionEnergy:102040 [M-H+Cl]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(Cl)(Cl)Cl)oc2ccc(Cl)cc12 INCHI=InChI=1S/C10H4Cl4O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-4H INCHIAUX=NTDHYMSVCBGQJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111547 SCANS=9113 56.778271 1799.0 60.530991 2346.0 66.74791 1941.0 69.447273 1936.0 72.776993 1822.0 89.749619 1965.0 108.937576 8428.0 121.029373 3104.0 127.937477 2055.0 136.932007 250418.0 164.836426 38912.0 164.895782 2772.0 164.926865 40472.0 185.412994 2278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111548 PEPMASS=468.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(2,5-dimethylindol-3-yl) ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 INCHI=InChI=1S/C21H23Cl2N3O3S/c1-12-5-6-19-15(9-12)14(13(2)25-19)7-8-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26(3)4/h5-6,9-11,25H,7-8H2,1-4H3,(H,24,27) INCHIAUX=NXMBDZNOCKTDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111548 SCANS=9114 57.128578 3535.0 57.13205 3373.0 64.309601 3113.0 69.050323 3263.0 78.237419 3120.0 82.395416 3534.0 131.055939 3772.0 131.074173 5395.0 131.085739 25287.0 144.080719 6285.0 144.887848 3863.0 145.100891 6467.0 146.096542 20504.0 153.981491 3654.0 156.080734 6069.0 157.088577 218221.0 158.096451 29703.0 159.099518 18860.0 170.096222 67532.0 171.103897 45066.0 172.112 6534842.0 186.115265 53037.0 213.978485 4369.0 236.917465 18690.0 238.914337 23135.0 279.958862 40539.0 281.955719 47179.0 309.078918 4097.0 323.00119 78284.0 323.095947 11956.0 359.069061 18484.0 439.063934 4661.0 451.064209 47482.0 468.090454 3645583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111549 PEPMASS=512.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(2,5-dimethylindol-3-yl) ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 INCHI=InChI=1S/C21H23Cl2N3O3S/c1-12-5-6-19-15(9-12)14(13(2)25-19)7-8-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26(3)4/h5-6,9-11,25H,7-8H2,1-4H3,(H,24,27) INCHIAUX=NXMBDZNOCKTDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111549 SCANS=9115 63.93494 2327.0 92.388397 3321.0 130.089569 2595.0 161.106705 2405.0 181.981598 2622.0 213.103775 42986.0 224.865372 2652.0 239.775391 2682.0 251.965439 20116.0 317.911438 2543.0 426.995667 2817.0 466.076569 349320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111550 PEPMASS=490.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(2,5-dimethylindol-3-yl) ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 INCHI=InChI=1S/C21H23Cl2N3O3S/c1-12-5-6-19-15(9-12)14(13(2)25-19)7-8-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26(3)4/h5-6,9-11,25H,7-8H2,1-4H3,(H,24,27) INCHIAUX=NXMBDZNOCKTDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111550 SCANS=9116 64.063728 3414.0 66.685257 3504.0 66.734337 3392.0 104.273613 3991.0 157.088318 6178.0 166.288193 3713.0 172.111923 38460.0 173.114655 13986.0 210.192886 5933.0 212.929108 3403.0 228.594818 3090.0 382.066742 4618.0 472.068146 4145.0 489.565796 53471.0 490.072296 5030430.0 490.55658 25497.0 494.037201 4191.0 508.082611 37621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111551 PEPMASS=466.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(2,5-dimethylindol-3-yl) ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 INCHI=InChI=1S/C21H23Cl2N3O3S/c1-12-5-6-19-15(9-12)14(13(2)25-19)7-8-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26(3)4/h5-6,9-11,25H,7-8H2,1-4H3,(H,24,27) INCHIAUX=NXMBDZNOCKTDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111551 SCANS=9117 50.166351 2469.0 64.969803 6075.0 67.53434 2478.0 144.961609 23827.0 208.923752 91037.0 213.103668 564226.0 215.146896 2941.0 233.999359 5863.0 251.966171 443229.0 294.971222 4367.0 295.955811 55929.0 430.097321 22298.0 466.076782 2101889.0 492.588593 3135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111552 PEPMASS=408.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2(C)Oc3ccccc3C3OCC1(COC(O)=Nc1ccccc1)C(C)C32 INCHI=InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) INCHIAUX=UONFBIWUOHBYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111552 SCANS=9118 53.560219 3123.0 57.07032 4446.0 67.054688 6973.0 69.070267 16044.0 79.054451 12222.0 81.070023 26116.0 83.049179 16165.0 83.085838 17849.0 91.054237 15168.0 92.365593 3069.0 93.069862 24278.0 94.065231 5239.0 95.085564 77006.0 97.064651 31610.0 97.101021 7391.0 101.059662 13693.0 105.070023 25942.0 107.049057 747210.0 107.085381 112282.0 107.093063 5972.0 109.064751 6905.0 109.101089 91523.0 111.080032 5314.0 111.116997 3739.0 113.095741 7178.0 115.075211 3568.0 119.049263 21162.0 119.08548 31845.0 120.044197 28240.0 121.064682 61464.0 121.10099 72160.0 123.080406 37570.0 123.116661 100060.0 125.095787 28251.0 125.132233 4893.0 131.049103 128644.0 131.086075 5123.0 133.064697 114279.0 133.101517 29123.0 135.043381 4828.0 135.080261 16883.0 135.116699 128097.0 137.096146 21572.0 137.121002 5060.0 137.132416 114833.0 137.144211 5442.0 138.054825 86001.0 139.111298 19868.0 145.064728 141788.0 145.101028 7028.0 147.042923 4418.0 147.080368 82022.0 147.116638 93704.0 147.129486 4116.0 149.132477 24659.0 151.111313 20460.0 153.127182 17770.0 157.064667 5616.0 158.09668 4193.0 159.08017 91357.0 159.116776 36924.0 161.095779 27041.0 163.075073 5893.0 163.112411 3750.0 164.120178 3895.0 165.127396 107657.0 171.07991 20389.0 173.095978 73388.0 177.127502 24391.0 180.063736 5519.0 183.079849 17314.0 183.137268 13252.0 185.096909 23721.0 186.415619 3736.0 187.075287 4378.0 187.11087 27916.0 189.090302 3926.0 197.096176 44899.0 198.105927 3807.0 199.111618 76831.0 201.091293 5199.0 201.12648 13199.0 203.105865 4935.0 211.111496 78915.0 212.086899 3562.0 213.127167 203011.0 215.106827 13341.0 215.142792 106550.0 220.096985 27194.0 224.120743 3290.0 225.12735 7065.0 227.142502 32718.0 229.121887 125510.0 229.157867 17935.0 238.133575 3621.0 241.158188 42298.0 243.174026 147779.0 253.158218 574369.0 271.168793 469655.0 289.179291 277657.0 289.216431 7359.0 302.174988 32727.0 390.205536 98540.0 408.216095 659741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111553 PEPMASS=406.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2(C)Oc3ccccc3C3OCC1(COC(O)=Nc1ccccc1)C(C)C32 INCHI=InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) INCHIAUX=UONFBIWUOHBYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111553 SCANS=9119 65.127853 2686.0 93.034554 73001.0 97.965851 2463.0 103.617073 3209.0 121.029633 1702400.0 122.352203 2891.0 137.558746 2555.0 148.764832 2764.0 182.510788 2792.0 257.155792 28564.0 287.165833 708201.0 305.176361 143763.0 331.155823 480556.0 332.15802 4243.0 349.164917 12200.0 406.203064 534421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111554 PEPMASS=452.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2(C)Oc3ccccc3C3OCC1(COC(O)=Nc1ccccc1)C(C)C32 INCHI=InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) INCHIAUX=UONFBIWUOHBYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111554 SCANS=9120 72.467957 2407.0 94.748047 2441.0 104.279114 2630.0 112.976921 5318.0 112.985817 152246.0 121.029762 96824.0 136.205322 2620.0 180.973328 38916.0 248.960739 97931.0 287.165649 48415.0 305.176819 9969.0 316.948486 57355.0 331.157043 19489.0 357.093658 2659.0 384.935822 10483.0 406.20285 177819.0 456.075745 2985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111555 PEPMASS=390.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2(C)Oc3ccccc3C3OCC1(COC(O)=Nc1ccccc1)C(C)C32 INCHI=InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) INCHIAUX=UONFBIWUOHBYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111555 SCANS=9121 66.730568 2897.0 67.054802 5408.0 69.070358 4208.0 71.049522 3944.0 79.054413 14870.0 81.069847 5042.0 83.085632 6937.0 89.554787 2847.0 91.05442 41605.0 92.361671 2587.0 93.069931 15793.0 95.085564 31014.0 105.069794 30703.0 107.049103 357995.0 107.085449 128907.0 109.101433 22459.0 117.070007 13697.0 119.049133 34455.0 119.085648 54104.0 120.044189 5794.0 121.064751 26380.0 121.101257 105781.0 123.080162 5226.0 131.049149 160173.0 131.085266 16949.0 133.064896 68580.0 133.101105 111550.0 135.116821 136767.0 136.05423 2766.0 138.054688 22172.0 141.070435 6432.0 143.08522 21909.0 145.064774 502517.0 145.100677 39344.0 146.108917 6818.0 147.080383 74932.0 147.116867 149609.0 155.085327 41061.0 157.100876 4739.0 159.080673 64998.0 159.116684 85510.0 165.127243 3134.0 169.101212 92368.0 171.08017 14622.0 173.096115 12891.0 179.085419 4324.0 181.10144 3528.0 182.072403 3332.0 183.080185 16430.0 183.117004 12837.0 185.0961 12393.0 193.101105 21983.0 195.117218 2764.0 196.088348 12317.0 197.096222 78835.0 198.104385 3551.0 199.111191 3461.0 207.115723 3289.0 209.096207 20996.0 209.132721 14242.0 209.404053 3113.0 210.104355 5662.0 211.111603 195117.0 213.127014 2947.0 224.119415 4960.0 225.126816 23019.0 225.163666 72855.0 227.14241 3112.0 229.122269 6706.0 235.147217 11930.0 238.135574 4303.0 253.158432 714682.0 268.801697 2765.0 271.168945 63313.0 340.689575 3164.0 351.818451 2962.0 390.205933 814751.0 400.510559 3146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111556 PEPMASS=426.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(2-bromo-3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC INCHI=InChI=1S/C18H20BrNO6/c1-22-12-7-6-10(8-13(12)23-2)20-18(21)11-9-14(24-3)16(25-4)17(26-5)15(11)19/h6-9H,1-5H3,(H,20,21) INCHIAUX=OHJADRFFGIZWFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111556 SCANS=9122 55.472641 3029.0 56.595161 3538.0 73.988548 3302.0 81.070007 3370.0 104.276993 4157.0 106.189247 3744.0 108.057259 6833.0 109.028038 3452.0 109.064583 4627.0 123.044144 8034.0 124.051651 3355.0 125.05941 18587.0 136.672195 4461.0 138.06752 3643.0 139.07486 13219.0 141.017944 3627.0 151.038773 16720.0 151.075165 3228.0 152.046631 21249.0 152.070404 128049.0 153.05423 41421.0 154.062271 16720.0 155.069824 6092.0 156.041199 8300.0 157.922867 3682.0 165.041702 19924.0 168.07785 92825.0 169.085495 4053.0 180.065048 69342.0 195.064987 2365810.0 199.946213 32845.0 209.856522 6111.0 214.933899 18160.0 216.948746 7042.0 228.949493 14941.0 229.956879 208584.0 231.972488 353587.0 246.995941 175669.0 261.946625 14906.0 272.975067 1866317.0 273.978302 8115.0 329.198761 3454.0 332.108826 4102.0 346.128418 4907.0 347.13559 1644842.0 368.025787 4454.0 380.058929 13177.0 398.070007 24359.0 411.029449 6372.0 412.047058 79397.0 421.08313 14655.0 426.05368 4756002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111557 PEPMASS=448.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(2-bromo-3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC INCHI=InChI=1S/C18H20BrNO6/c1-22-12-7-6-10(8-13(12)23-2)20-18(21)11-9-14(24-3)16(25-4)17(26-5)15(11)19/h6-9H,1-5H3,(H,20,21) INCHIAUX=OHJADRFFGIZWFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111557 SCANS=9123 58.670059 2923.0 64.928818 3524.0 208.532852 3799.0 208.552704 12269.0 214.075928 3131.0 323.833221 2813.0 365.14032 2861.0 405.882355 3571.0 433.015991 12006.0 445.580322 3064.0 448.035828 2813588.0 466.046082 88870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111558 PEPMASS=424.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(2-bromo-3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC INCHI=InChI=1S/C18H20BrNO6/c1-22-12-7-6-10(8-13(12)23-2)20-18(21)11-9-14(24-3)16(25-4)17(26-5)15(11)19/h6-9H,1-5H3,(H,20,21) INCHIAUX=OHJADRFFGIZWFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111558 SCANS=9124 60.53933 2524.0 78.918633 665894.0 82.735313 2610.0 84.990417 3671.0 88.980278 2659.0 98.949013 4902.0 114.662491 2658.0 118.659637 2753.0 163.426376 2578.0 227.863647 2613.0 243.79541 2376.0 282.121002 2633.0 314.068817 5622.0 393.992859 10175.0 409.018005 27484.0 424.041016 263374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111559 PEPMASS=420.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethoxyphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO5/c1-4-30-18-11-9-17(10-12-18)26-16(2)23(25(28)31-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=GRDFTFFZGHDYAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111559 SCANS=9125 59.58316 3097.0 78.046654 6054.0 91.054123 12763.0 92.363487 3094.0 97.967583 4744.0 99.928513 3467.0 120.719437 2827.0 121.064613 4749541.0 122.067833 26202.0 142.586151 3353.0 151.122299 4180.0 157.954254 3692.0 158.864548 3035.0 250.739792 3358.0 300.055298 4125.0 341.054749 4722.0 344.127197 2417847.0 356.079224 4072.0 370.058319 7296.0 374.08905 3768.0 388.15152 4624.0 420.17804 108831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111560 PEPMASS=442.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethoxyphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO5/c1-4-30-18-11-9-17(10-12-18)26-16(2)23(25(28)31-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=GRDFTFFZGHDYAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111560 SCANS=9126 55.000431 2454.0 60.532169 2888.0 118.643547 2807.0 121.06469 5473.0 125.496773 3326.0 129.878937 2934.0 130.630997 2587.0 149.276794 2639.0 320.088745 3826.0 321.095245 20340.0 442.161072 2976669.0 460.171326 33666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111561 PEPMASS=478.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethoxyphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO5/c1-4-30-18-11-9-17(10-12-18)26-16(2)23(25(28)31-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=GRDFTFFZGHDYAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111561 SCANS=9127 74.713013 2339.0 79.263199 2608.0 94.606651 2421.0 111.789673 2930.0 118.655037 3150.0 121.065742 158294.0 129.479843 2634.0 157.973877 2735.0 186.687714 2586.0 208.077606 4047.0 210.092072 3508.0 254.081573 4638.0 284.12915 3709.0 286.108673 20577.0 312.123657 58203.0 356.062958 4043.0 356.113739 115484.0 393.980591 5853.0 477.977753 4368.0 478.186768 90458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111562 PEPMASS=418.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethoxyphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO5/c1-4-30-18-11-9-17(10-12-18)26-16(2)23(25(28)31-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=GRDFTFFZGHDYAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111562 SCANS=9128 53.937271 2615.0 65.706573 2491.0 76.203789 2204.0 77.298363 2580.0 81.448067 2299.0 82.40184 2495.0 85.303543 2378.0 87.340523 2235.0 92.381302 2631.0 95.010551 2596.0 119.176407 2288.0 143.082458 3516.0 146.960281 5910.0 194.061005 10226.0 195.06842 3608.0 212.723114 2394.0 238.050735 4650.0 255.677811 2551.0 266.082214 3245.0 297.100281 384572.0 316.48761 2659.0 417.980621 10666.0 418.165833 25667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111563 PEPMASS=536.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)CN1CCC2(O)CCCCC2C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35) INCHIAUX=GTSHSTJFTSYFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111563 SCANS=9129 56.04982 25902.0 60.542889 4417.0 61.494671 3612.0 61.498791 3650.0 65.94355 3761.0 67.054703 58886.0 69.442963 3785.0 81.070007 16436.0 82.406143 3961.0 85.039902 42986.0 91.054161 7349.0 95.483459 4063.0 101.070709 19978.0 104.295822 5242.0 107.085213 24177.0 109.064613 8343.0 109.101059 48007.0 111.05542 47129.0 116.07003 5835.0 118.064758 19379.0 118.665611 4586.0 119.085503 31797.0 130.065201 151242.0 131.048874 20856.0 132.080765 89476.0 136.11203 25221.0 137.059738 369676.0 143.048325 4075.0 144.080734 313016.0 151.075058 16599.0 153.054398 4879.0 154.065125 44077.0 154.796875 3813.0 156.079514 5487.0 157.065079 12669.0 157.989197 3591.0 158.096405 113239.0 159.076996 4851.0 159.091507 90499.0 160.075607 89551.0 163.074997 79116.0 164.070663 45815.0 168.080719 50702.0 169.076538 26812.0 170.060104 55443.0 171.091995 78493.0 171.116486 26451.0 173.092316 5714.0 174.654907 3988.0 175.074966 24433.0 181.075638 46935.0 183.091858 73290.0 184.075439 8533.0 185.071167 9013.0 185.109558 39716.0 187.087677 34444.0 189.090912 30527.0 192.065125 6465.0 195.091599 6226.0 197.070969 14991.0 197.108292 8311.0 199.069031 8620.0 199.086273 389194.0 199.11113 73894.0 202.086121 574632.0 204.101242 5489.0 209.092148 14095.0 211.086349 16312.0 211.11145 18947.0 213.101913 41570.0 214.085953 68933.0 216.113724 63820.0 219.112534 97860.0 224.117996 143295.0 225.10051 7353.0 227.082245 6591.0 228.11499 52497.0 231.112244 184107.0 231.137878 146861.0 239.081268 1267155.0 240.137314 6120.0 241.096237 18146.0 242.1017 7480.0 242.128403 160774.0 243.112228 19101.0 243.13736 98654.0 244.108612 31123.0 244.132248 5858.0 245.12825 80320.0 253.09729 26424.0 256.076813 5156.0 256.107513 153301.0 257.136505 5178.0 258.123108 23702.0 259.158447 6750.0 266.117706 17843.0 270.122925 76064.0 271.105896 5797.0 272.16391 229943.0 272.197601 7607.0 276.099274 6812.0 276.134064 359531.0 284.13855 41730.0 288.133972 508584.0 290.174469 66474.0 302.149506 887537.0 322.191132 9033.0 350.149139 38330.0 353.147736 4434.0 382.21225 70238.0 394.213165 9504.0 410.169617 68251.0 518.264526 1490119.0 536.27533 5743241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111564 PEPMASS=580.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)CN1CCC2(O)CCCCC2C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35) INCHIAUX=GTSHSTJFTSYFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111564 SCANS=9130 52.308071 2921.0 58.156471 2860.0 73.962357 3231.0 82.405693 4018.0 92.388618 3247.0 94.350456 2778.0 113.035568 83890.0 123.044884 18401.0 131.046097 10415.0 145.049713 4959.0 145.061905 105385.0 162.314636 3102.0 163.381592 2521.0 166.910599 2776.0 209.974411 4353.0 244.109833 16065.0 245.116882 12031.0 247.133041 3308.0 249.125549 20027.0 259.13385 90635.0 274.119598 18084.0 281.152802 5139.0 373.179626 2904.0 405.20343 25860.0 406.154999 2636.0 440.703705 2675.0 534.260742 675742.0 580.261658 3263.0 607.671509 2837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111565 PEPMASS=534.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-3-indol-3-ylpropanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)CN1CCC2(O)CCCCC2C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35) INCHIAUX=GTSHSTJFTSYFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111565 SCANS=9131 63.448898 3413.0 69.045341 4835.0 70.029358 7057.0 73.040291 3982.0 73.937187 3246.0 74.024368 23572.0 82.414261 5371.0 83.024841 48721.0 84.008926 4333.0 85.040428 7522.0 96.008926 46692.0 97.01667 6489.0 98.024391 7331.0 108.021584 63338.0 109.029266 20178.0 109.065292 4670.0 113.035507 993456.0 116.04985 15087.0 117.967323 3208.0 123.044968 164712.0 125.035149 30694.0 130.267761 3398.0 131.036163 5705.0 131.045975 77964.0 134.09729 25675.0 145.061554 814973.0 148.052536 4925.0 148.112473 4746.0 149.060532 6156.0 157.061462 17313.0 158.992126 3508.0 164.107758 4900.0 207.683899 16569.0 208.097107 3790.0 217.098907 6812.0 230.130295 3735.0 231.113403 17682.0 232.109879 22322.0 233.118271 5339.0 244.110046 162539.0 245.117813 130373.0 247.133057 33336.0 249.123901 104309.0 256.11142 6780.0 259.133636 593304.0 260.102722 5671.0 260.129181 20973.0 262.145325 28501.0 263.139709 24324.0 274.119446 293063.0 276.15979 38416.0 281.150604 57032.0 329.186066 6160.0 363.643829 3555.0 373.176056 48477.0 405.202972 494076.0 410.207062 39844.0 502.234863 19964.0 519.241943 4198.0 534.261292 4506825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111566 PEPMASS=558.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)CN1CCC2(O)CCCCC2C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35) INCHIAUX=GTSHSTJFTSYFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111566 SCANS=9132 54.497108 2856.0 54.544922 3315.0 66.749161 3805.0 73.962357 4117.0 86.956917 2672.0 91.310913 2755.0 98.446632 3353.0 104.476303 2939.0 116.520729 3162.0 136.22583 3697.0 143.018082 2946.0 185.415085 3413.0 193.058334 3599.0 310.116302 16153.0 314.3862 3221.0 323.609375 3881.0 324.130493 4939.0 432.151245 3500.0 540.247864 41325.0 558.257019 2745989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111567 PEPMASS=508.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C25H19ClFN3O3/c26-20-12-17(10-11-21(20)27)29-23(31)15-30-22-9-5-4-8-18(22)19(13-24(30)32)25(33)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,33)(H,29,31) INCHIAUX=CAEYYTFWYQEHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111567 SCANS=9133 61.701401 3818.0 64.63443 2977.0 66.745003 3424.0 80.288139 3137.0 91.698082 3251.0 92.050423 3808.0 102.035294 3793.0 102.190086 3662.0 104.050438 3859.0 104.284782 5032.0 113.584282 3346.0 115.055473 13531.0 116.050827 29664.0 128.050812 38853.0 130.066437 50593.0 132.045746 23480.0 142.066422 18283.0 143.061981 6002.0 144.002258 186701.0 144.045593 105762.0 144.081741 6138.0 148.077225 4302.0 156.069794 25235.0 158.048416 101463.0 158.061432 138834.0 160.040359 26923.0 166.998611 3217.0 169.077576 18532.0 169.981934 13321.0 171.055878 3941.0 172.041153 5588.0 172.853302 3303.0 176.071243 36727.0 184.040451 160600.0 184.058929 6667.0 186.056 15061.0 202.051239 41570.0 209.033722 6920.0 235.926117 3835.0 245.108917 18474.0 247.123993 362819.0 248.107224 3547.0 249.103256 6131.0 261.103394 113573.0 261.134705 3901.0 263.1185 47626.0 277.098175 129748.0 277.131073 6567.0 281.710968 3252.0 291.114227 54513.0 317.093384 81535.0 323.103668 89257.0 329.005463 5409.0 329.05011 187828.0 462.103149 4305915.0 508.107483 15603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111568 PEPMASS=462.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C25H19ClFN3O3/c26-20-12-17(10-11-21(20)27)29-23(31)15-30-22-9-5-4-8-18(22)19(13-24(30)32)25(33)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,33)(H,29,31) INCHIAUX=CAEYYTFWYQEHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111568 SCANS=9134 92.05011 6594.0 102.035103 3568.0 104.050728 7688.0 104.288803 3292.0 107.541634 3184.0 115.055107 22103.0 116.050667 54182.0 118.030518 4047.0 118.066597 3207.0 128.050598 97768.0 130.066315 103718.0 132.045441 21911.0 142.066132 27957.0 143.061249 16603.0 144.002274 259734.0 144.045563 173856.0 144.081924 12489.0 145.077072 4295.0 148.077026 3403.0 156.04657 5957.0 156.069504 36748.0 158.048279 130814.0 158.061295 228301.0 160.040726 44179.0 169.077057 34811.0 169.981415 12596.0 171.055344 4609.0 172.040482 7730.0 174.451614 3775.0 176.07193 52267.0 184.040497 217036.0 184.059021 7831.0 186.055679 16179.0 200.059235 5623.0 202.051361 53452.0 211.086319 5375.0 231.094376 5244.0 232.100571 6844.0 245.108383 28488.0 247.124252 510450.0 249.102692 7655.0 261.103424 149731.0 261.134735 5073.0 263.119293 50179.0 273.460419 3186.0 277.098175 199871.0 291.114288 108304.0 293.071747 3272.0 293.09317 3868.0 317.093628 150241.0 323.103912 248154.0 329.049988 526393.0 442.099945 3341.0 443.288696 4404.0 462.103119 3387576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111569 PEPMASS=464.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C25H19ClFN3O3/c26-20-12-17(10-11-21(20)27)29-23(31)15-30-22-9-5-4-8-18(22)19(13-24(30)32)25(33)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,33)(H,29,31) INCHIAUX=CAEYYTFWYQEHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111569 SCANS=9135 60.728001 2640.0 68.289963 2767.0 82.028748 3616.0 82.389259 3722.0 91.054314 539018.0 101.322304 2659.0 122.437134 2666.0 136.192474 3032.0 136.462784 2460.0 152.33963 3071.0 178.874023 2828.0 180.080307 25135.0 185.380081 3036.0 194.731903 2525.0 206.059586 3811.0 217.088318 4468.0 218.096069 85333.0 232.075058 4268.0 233.106934 16405.0 261.100983 15957.0 279.112152 22895.0 288.344452 3215.0 291.112122 335047.0 319.107025 1840320.0 332.139221 15907.0 464.120728 3859.0 466.518066 2738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111570 PEPMASS=486.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C25H19ClFN3O3/c26-20-12-17(10-11-21(20)27)29-23(31)15-30-22-9-5-4-8-18(22)19(13-24(30)32)25(33)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,33)(H,29,31) INCHIAUX=CAEYYTFWYQEHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111570 SCANS=9136 50.592911 2706.0 52.502571 2699.0 53.003719 2573.0 66.733299 3134.0 78.259087 2871.0 81.472137 3192.0 82.387161 3483.0 91.054352 24693.0 115.920303 2690.0 136.19223 3262.0 146.860168 2712.0 185.375977 3024.0 316.031189 2909.0 319.108337 11479.0 324.427643 2919.0 326.986938 3008.0 407.791718 3016.0 473.992889 3239.0 486.098297 2276813.0 495.095734 5301.0 504.11084 3262.0 505.670471 3948.0 506.604034 5111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111571 PEPMASS=538.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C30H34ClNO6/c1-7-16(2)38-30(34)26-17(3)32-22-12-19(18-8-10-21(31)11-9-18)13-23(33)28(22)27(26)20-14-24(35-4)29(37-6)25(15-20)36-5/h8-11,14-16,19,27,32H,7,12-13H2,1-6H3 INCHIAUX=IUOPGSNWOXYEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111571 SCANS=9137 61.98798 4190.0 65.003159 3402.0 81.034363 6614.0 89.626503 3203.0 93.034409 5000.0 95.014076 5411.0 97.029373 17462.0 98.000603 4863.0 104.293488 3739.0 109.029297 16667.0 110.001038 24441.0 112.987358 7200.0 118.664482 4112.0 120.99337 3651.0 123.008812 7758.0 124.987663 3474.0 125.024094 19076.0 125.995911 40371.0 129.975601 18187.0 136.224701 3701.0 137.024277 100448.0 137.995743 33279.0 138.032639 4072.0 138.786911 3062.0 139.003708 6975.0 141.019241 18405.0 149.048386 25322.0 153.019272 71532.0 153.055603 57821.0 153.990494 21671.0 155.03511 22690.0 158.061005 17392.0 167.071915 4361.0 168.043091 26604.0 169.01384 7226.0 181.037354 6522.0 197.964157 5318.0 206.118301 93085.0 213.583984 4407.0 252.059433 27514.0 254.038483 17969.0 258.034027 4657.0 258.113831 91549.0 259.039459 5139.0 268.054474 21395.0 269.063721 4141.0 270.069183 347559.0 272.048798 17446.0 284.049011 6092.0 298.028229 15366.0 298.108337 15174.0 300.115723 5706.0 310.108459 5530.0 314.058319 47009.0 324.042053 3675.0 326.131714 7436.0 333.9375 5149.0 341.126556 4173.0 342.129181 4275.0 355.0979 42849.0 356.151031 53392.0 357.158691 15727.0 358.718903 4079.0 368.102203 4189.0 370.121613 294210.0 375.067657 7877.0 376.076904 7849.0 390.090912 22619.0 391.062653 32160.0 392.067902 55021.0 402.057129 15334.0 404.069092 5589.0 406.085175 154112.0 407.09314 134625.0 419.054871 17951.0 420.099335 18902.0 422.050476 5729.0 422.116821 164264.0 434.080139 76534.0 438.14682 6058.0 448.099762 4561.0 449.107025 4169.0 464.123871 32427.0 465.135651 4272.0 476.129578 14014.0 477.134918 15631.0 479.148224 4578.0 482.129181 5237.0 492.15979 39834.0 493.132568 32175.0 493.199921 4435.0 508.152893 98810.0 523.179382 51217.0 534.935242 4561.0 538.200989 6541763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111572 PEPMASS=540.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C30H34ClNO6/c1-7-16(2)38-30(34)26-17(3)32-22-12-19(18-8-10-21(31)11-9-18)13-23(33)28(22)27(26)20-14-24(35-4)29(37-6)25(15-20)36-5/h8-11,14-16,19,27,32H,7,12-13H2,1-6H3 INCHIAUX=IUOPGSNWOXYEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111572 SCANS=9138 54.04055 3250.0 62.47636 3055.0 77.255417 3790.0 92.375931 3946.0 92.38205 4185.0 111.321602 4035.0 132.328201 3477.0 150.055542 12762.0 176.070435 5156.0 178.049789 195038.0 186.720886 3506.0 202.743637 3710.0 204.065308 27494.0 216.932037 3406.0 217.250671 3329.0 271.080353 4486.0 285.090668 14012.0 298.063721 7265.0 316.073059 3034089.0 357.101227 3597.0 372.13559 3319257.0 430.809204 3441.0 434.108795 6577.0 436.09491 25787.0 466.14093 270211.0 466.357788 3876.0 484.135773 6921.0 540.195129 38003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111573 PEPMASS=562.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C30H34ClNO6/c1-7-16(2)38-30(34)26-17(3)32-22-12-19(18-8-10-21(31)11-9-18)13-23(33)28(22)27(26)20-14-24(35-4)29(37-6)25(15-20)36-5/h8-11,14-16,19,27,32H,7,12-13H2,1-6H3 INCHIAUX=IUOPGSNWOXYEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111573 SCANS=9139 78.560158 3032.0 82.399071 3720.0 88.421822 2832.0 92.377296 5815.0 136.213577 3898.0 209.063797 5221.0 210.262192 3296.0 294.065155 142305.0 312.075439 49170.0 338.054596 156256.0 506.13324 244325.0 547.171265 15131.0 562.196411 5328236.0 580.207947 14990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111574 PEPMASS=584.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C30H34ClNO6/c1-7-16(2)38-30(34)26-17(3)32-22-12-19(18-8-10-21(31)11-9-18)13-23(33)28(22)27(26)20-14-24(35-4)29(37-6)25(15-20)36-5/h8-11,14-16,19,27,32H,7,12-13H2,1-6H3 INCHIAUX=IUOPGSNWOXYEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111574 SCANS=9140 66.749023 2438.0 74.100853 2805.0 136.216019 2914.0 147.517548 2883.0 147.755905 2754.0 174.956894 3890.0 183.145798 2932.0 183.165115 2681.0 257.899384 2668.0 300.864746 2693.0 395.992126 3833.0 467.332092 3211.0 538.201538 80903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111575 PEPMASS=484.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1C INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-21(14-19(18)2)29-25(31)17-30-24-11-7-6-10-22(24)23(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VLOAYTBAJBKXQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111575 SCANS=9141 56.131748 3436.0 73.9618 3004.0 74.722183 2878.0 95.541634 2785.0 96.223839 2845.0 115.056229 3366.0 116.05056 3373.0 118.66291 3287.0 120.081841 36565.0 128.050171 12078.0 130.065887 15676.0 130.077225 2580.0 132.045074 14929.0 136.22171 3114.0 142.065552 4451.0 144.04541 350424.0 146.060471 10479.0 156.068481 3635.0 157.98558 3227.0 158.048065 25826.0 158.061157 44326.0 160.040466 36801.0 160.07692 16301.0 176.071472 11722.0 184.040527 48293.0 200.560562 3161.0 202.051285 5135.0 203.806763 3038.0 245.107117 5530.0 247.124191 129292.0 261.103333 37640.0 263.11853 6710.0 270.267822 2856.0 277.09848 24720.0 291.113739 28922.0 305.129333 120649.0 307.405487 3102.0 317.094177 25972.0 323.103302 75633.0 337.119171 3358.0 438.182037 1781614.0 446.110107 41221.0 484.085297 16763.0 484.188812 19331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111576 PEPMASS=438.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1C INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-21(14-19(18)2)29-25(31)17-30-24-11-7-6-10-22(24)23(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VLOAYTBAJBKXQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111576 SCANS=9142 53.87685 3241.0 57.99284 4292.0 66.742043 3490.0 67.548073 3508.0 68.335876 3834.0 72.962646 3454.0 73.951889 4069.0 82.396072 3676.0 83.151894 3681.0 92.050522 7769.0 92.373932 5096.0 98.483337 4006.0 102.03476 15289.0 104.050682 7891.0 104.280884 3847.0 107.587143 4236.0 115.055237 41707.0 116.050636 63375.0 118.029907 7851.0 120.081833 231886.0 128.050629 81988.0 130.066299 78818.0 131.03746 4716.0 132.045364 83226.0 142.066025 23606.0 143.061356 16164.0 144.045547 2125325.0 145.077087 7343.0 146.024948 7173.0 146.061066 46111.0 148.076874 6091.0 156.068863 36203.0 158.048279 111571.0 158.061264 242046.0 160.027496 4330.0 160.040359 182583.0 160.076569 74919.0 169.077286 22184.0 172.040649 23453.0 176.071548 59187.0 184.040344 306361.0 186.056168 18607.0 187.051529 13766.0 200.057724 6444.0 202.051132 50282.0 231.092056 6773.0 232.102371 4514.0 245.108215 32011.0 247.124069 733020.0 248.108276 5498.0 249.103241 30754.0 259.12384 4739.0 261.103394 145674.0 263.118713 62051.0 277.098175 134330.0 277.130737 6836.0 279.112732 7981.0 291.07666 8099.0 291.113831 244889.0 293.095184 30174.0 305.129517 1107805.0 317.093262 130742.0 319.108734 23594.0 323.103516 721527.0 335.102264 4388.0 337.118988 30512.0 349.116821 3968.0 438.182312 5261018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111577 PEPMASS=462.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1C INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-21(14-19(18)2)29-25(31)17-30-24-11-7-6-10-22(24)23(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VLOAYTBAJBKXQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111577 SCANS=9143 60.533112 3090.0 66.930527 2772.0 71.071678 3107.0 82.388901 3654.0 91.054314 50521.0 92.058311 3077.0 92.368492 4762.0 125.330109 2981.0 140.025711 27368.0 146.766754 3460.0 200.047302 5609.0 291.113098 7596.0 305.10144 6732.0 335.102325 26560.0 418.932404 3496.0 444.166534 38897.0 462.178131 5447474.0 462.631012 22456.0 471.138977 48777.0 471.641327 16595.0 480.192017 5425.0 482.645782 43735.0 483.149841 12959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111578 PEPMASS=440.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1C INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-21(14-19(18)2)29-25(31)17-30-24-11-7-6-10-22(24)23(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VLOAYTBAJBKXQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111578 SCANS=9144 58.246658 2456.0 63.0144 2510.0 70.980103 2323.0 91.054291 215125.0 95.150093 2486.0 95.710663 2735.0 104.278427 2565.0 105.866608 2468.0 180.080338 6147.0 216.244492 2593.0 218.095016 27964.0 233.107117 3663.0 261.102539 6305.0 279.112579 9791.0 291.112152 161024.0 297.266357 2923.0 319.106964 862030.0 332.140076 11167.0 341.637573 3079.0 422.495392 3255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111579 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111579 SCANS=9145 66.932358 63262.0 78.09742 78852.0 82.386978 58896.0 89.0392 342951.0 104.274887 97340.0 117.033783 1842139.0 121.065247 90885.0 134.036987 126732.0 135.044083 245440.0 145.028519 17495344.0 149.059784 1650898.0 157.95285 73754.0 162.031906 101137.0 163.039017 1334690.0 177.054703 40026084.0 195.065536 904997.0 195.118896 159459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111580 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111580 SCANS=9146 87.955727 54826.0 89.039169 1301775.0 91.054901 261382.0 92.371819 69681.0 103.054604 92410.0 104.281616 73827.0 107.340118 56954.0 117.033783 7751443.0 121.065071 55525.0 134.036621 567230.0 135.044449 707629.0 136.199768 65272.0 145.028503 30680466.0 149.059769 4541593.0 162.031342 348155.0 163.038879 1532750.0 177.054642 17705262.0 186.054901 293318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111581 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111581 SCANS=9147 56.153561 55911.0 56.241798 59073.0 73.948959 71507.0 93.034447 100461.0 104.28299 66022.0 114.64473 52650.0 116.326469 61545.0 117.034882 103084.0 121.029427 589596.0 123.942673 53804.0 125.509178 53332.0 133.029556 109673.0 134.03743 19391938.0 136.203064 89442.0 137.024414 3382288.0 137.036209 109892.0 139.040192 1067418.0 148.630219 53707.0 149.060822 7457330.0 150.031998 386333.0 178.027298 17235320.0 193.050735 11401010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111582 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111582 SCANS=9148 55.93499 4972.0 62.66267 2460.0 63.023411 4724.0 82.397362 3554.0 88.96833 5309.0 89.03862 96337.0 91.054153 10535.0 93.070061 2932.0 103.054298 5840.0 106.041153 4645.0 117.033318 622485.0 118.651283 2656.0 121.064499 6591.0 125.960472 3449.0 128.950714 44905.0 131.001007 3801.0 131.048767 3016.0 134.03595 34190.0 135.043716 93859.0 135.944351 19572.0 145.028229 3146950.0 146.960999 24501.0 147.044037 5509.0 149.011948 21639.0 149.059509 415099.0 153.935242 3891.0 153.95549 12393.0 158.946518 2648.0 158.960663 5871.0 162.030838 28370.0 163.038635 155446.0 167.023315 3686.0 177.054337 1684339.0 186.05455 47578.0 210.558487 4585.0 281.557983 2909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111583 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111583 SCANS=9149 55.934921 10727.0 63.02372 3316.0 63.39093 2793.0 64.740417 3370.0 66.732094 2918.0 83.74379 2998.0 88.968781 5112.0 89.038673 97532.0 91.054062 10411.0 103.054413 6150.0 104.29586 3465.0 106.041298 5481.0 117.03347 674908.0 119.048927 4736.0 121.06501 17030.0 125.961151 6736.0 128.950851 44352.0 131.001648 5048.0 134.036011 42430.0 135.043991 102193.0 135.926712 3426.0 135.945282 22545.0 140.894806 2778.0 145.028412 3479246.0 145.482056 3006.0 146.96109 23807.0 147.043701 10258.0 149.012421 25464.0 149.059631 468402.0 153.937057 4917.0 153.956024 14367.0 154.418716 2744.0 158.961395 5258.0 162.030869 42987.0 163.038879 170091.0 167.022217 4078.0 177.05455 2005475.0 186.054825 50069.0 189.959778 2605.0 241.145523 2831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111584 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111584 SCANS=9150 55.93494 11372.0 56.965382 13699.0 58.229031 2189.0 58.288349 2391.0 61.247601 2428.0 63.023659 3207.0 65.844276 2468.0 66.734299 3249.0 70.958443 3457.0 71.45118 2320.0 73.943207 2346.0 79.021744 4153.0 82.386307 2968.0 84.96006 3637.0 88.968597 6397.0 89.038757 137326.0 91.054482 11865.0 98.975418 3857.0 103.054367 9241.0 106.041451 11706.0 107.997673 2844.0 109.765999 2719.0 113.964287 3410.0 116.005402 11652.0 117.033524 726744.0 117.93576 2793.0 119.827209 2536.0 121.064934 11276.0 124.051903 3980.0 125.961113 5942.0 128.950867 50504.0 133.259827 2745.0 134.036163 49238.0 134.97905 10473.0 135.044098 85930.0 135.055634 2959.0 135.94574 16763.0 136.45784 2443.0 145.028519 2728929.0 146.961716 30890.0 147.044815 4132.0 148.955429 4358.0 149.012054 6167.0 149.059784 427761.0 152.989212 9711.0 153.956055 11910.0 158.060196 4728.0 158.961884 5772.0 162.03093 37214.0 163.039062 124059.0 163.054489 4650.0 177.054718 1372205.0 186.055267 56828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111585 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111585 SCANS=9151 57.65477 2094.0 59.271709 2564.0 64.941528 2345.0 78.751633 2174.0 90.933273 19242.0 92.389969 2585.0 93.034378 9898.0 117.0345 14548.0 121.029167 19375.0 125.616158 2376.0 133.029373 5022.0 134.037155 869724.0 137.024078 144706.0 139.039841 44826.0 145.953568 2845.0 149.024277 4203.0 149.060486 274254.0 150.031647 12180.0 157.997101 2876.0 178.02681 667542.0 191.201675 2360.0 193.050217 417221.0 211.44342 2426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111586 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111586 SCANS=9152 52.68924 2316.0 55.150829 2183.0 63.629501 2653.0 66.749199 2297.0 82.407219 2433.0 90.933212 14869.0 93.034409 3914.0 93.542976 2529.0 117.034172 11100.0 118.667473 2902.0 121.029167 19617.0 124.984062 2552.0 133.029327 8175.0 134.037247 907197.0 137.024261 154149.0 137.036194 5046.0 139.039978 57433.0 149.024292 5135.0 149.060593 289857.0 150.031906 14278.0 155.501633 2628.0 157.990417 3129.0 165.019104 3054.0 178.0271 730366.0 193.050522 464094.0 197.334869 2680.0 209.150482 4649.0 209.170013 2845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111587 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111587 SCANS=9153 63.154709 2163.0 90.93351 30611.0 93.034622 3259.0 106.042892 2264.0 109.391006 2283.0 117.035248 8866.0 121.029442 16650.0 133.030045 5206.0 134.037659 679096.0 137.013474 4970.0 137.024689 106892.0 139.040253 34760.0 149.060944 214926.0 150.032578 12316.0 157.984436 2367.0 178.027451 527474.0 193.050903 330286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111588 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111588 SCANS=9154 61.011169 4243.0 73.947517 2797.0 82.389771 4307.0 89.038727 46207.0 91.054626 2833.0 92.364723 2812.0 92.370567 2971.0 95.049263 2776.0 106.992104 3676.0 117.033463 237525.0 121.064651 11024.0 125.002151 4919.0 125.059891 4462.0 134.036224 18333.0 135.044006 41297.0 136.195877 3770.0 145.028473 1923783.0 147.043121 4111.0 149.059708 200749.0 153.054886 19240.0 157.010391 6722.0 162.031265 26043.0 163.038879 181756.0 163.054382 6281.0 166.995453 54005.0 176.449448 3749.0 177.054626 4612788.0 185.005753 76087.0 185.379532 3345.0 186.055557 30021.0 194.990234 69240.0 195.065262 77771.0 195.098969 15051.0 198.72966 3631.0 212.070862 2640.0 213.000809 15659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111589 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111589 SCANS=9155 51.653481 8613.0 52.615459 9481.0 58.937759 9712.0 79.445999 10253.0 82.414459 13560.0 90.933601 10710.0 93.034897 13823.0 104.304398 10258.0 117.034981 18368.0 121.029732 61203.0 133.030029 13337.0 134.03746 2825867.0 137.02449 481024.0 137.036057 16318.0 139.040222 146446.0 149.060883 1088012.0 150.032364 67068.0 165.018845 12471.0 178.027313 2468092.0 193.05072 1684776.0 212.195541 11329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111590 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111590 SCANS=9156 58.10043 5925.0 59.24675 4871.0 72.915176 5182.0 82.758217 4912.0 84.587471 5274.0 88.591789 5190.0 89.038803 41510.0 89.059517 7010.0 117.033524 190006.0 121.064461 6672.0 134.036285 11109.0 135.043823 31761.0 138.06601 10704.0 145.028488 1690628.0 149.059723 175829.0 149.073059 5055.0 150.509308 6045.0 153.054855 8799.0 158.059052 6897.0 162.030457 13009.0 163.039154 162010.0 177.054718 4381796.0 186.05513 125088.0 195.064636 65974.0 195.087494 91187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111591 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111591 SCANS=9157 52.467579 5479.0 89.038658 92832.0 98.98378 7290.0 104.302238 9415.0 117.033432 700320.0 119.049347 7553.0 121.064827 9045.0 128.950699 31835.0 131.002045 6056.0 134.036346 41175.0 135.044159 70055.0 135.945389 21796.0 136.230194 6235.0 145.028442 3272871.0 149.012192 7136.0 149.059647 443600.0 158.060013 29385.0 162.031296 43459.0 163.039032 193771.0 177.054565 1889389.0 179.660919 5319.0 186.054886 300970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111592 PEPMASS=374.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Br)cc1 INCHI=InChI=1S/C16H11BrN2O4/c17-9-3-1-8(2-4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=YFNPRWZVZFBBMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111592 SCANS=9158 50.107151 3591.0 55.018429 34929.0 60.62767 2694.0 67.018227 40224.0 68.997711 3993.0 73.946823 2996.0 74.698647 2875.0 78.072609 3037.0 83.012756 21203.0 92.368309 4336.0 94.043831 3361.0 95.012917 7152.0 101.023407 7781.0 148.039108 2862.0 152.062134 6488.0 167.072861 13695.0 168.069168 5345.0 168.964859 7623.0 172.6828 3533.0 174.018509 18782.0 177.057465 7373.0 178.06514 4071.0 179.072922 22796.0 182.944138 30545.0 184.052246 20483.0 193.052063 5583.0 194.083191 5448.0 195.068741 31386.0 196.063126 20559.0 205.052292 12307.0 205.960144 16973.0 206.059906 15074.0 207.066925 22205.0 208.06427 4372.0 208.959045 6548.0 209.046783 41407.0 210.043549 3242.0 210.40004 4037.0 213.055298 5053.0 217.959641 44893.0 218.980057 13582.0 219.039978 3309.0 220.063889 4411.0 221.071365 4020.0 222.055054 14809.0 222.078079 12336.0 223.063034 26135.0 230.05719 19863.0 231.975082 4718.0 233.047043 11858.0 233.954788 13817.0 234.97496 4975.0 235.063614 28169.0 247.971115 6082.0 250.049042 6944.0 250.074722 14798.0 251.056564 30127.0 253.073364 4055.0 257.955414 7212.0 257.989868 4050.0 259.969177 26681.0 260.968201 3365.0 261.041809 17755.0 261.948883 7330.0 262.049805 27911.0 262.97226 5102.0 263.977081 21120.0 267.974243 6549.0 268.249298 3057.0 273.94989 141077.0 273.985596 22169.0 274.981506 55794.0 278.043762 4587.0 279.052155 148619.0 279.08667 5300.0 283.970276 29189.0 285.98584 80907.0 287.964813 62704.0 290.963135 14986.0 291.972351 38864.0 298.982605 6909.0 299.965057 5692.0 300.969208 5866.0 301.001007 5471.0 301.980621 105051.0 302.98819 16708.0 303.996887 25923.0 304.982422 12319.0 308.975311 74055.0 309.983704 89667.0 310.981323 7031.0 311.964905 17220.0 313.979797 19394.0 316.99176 6511.0 328.992584 34799.0 329.975403 1544536.0 331.991577 20426.0 339.957977 4213.0 347.001343 5690.0 356.98642 84792.0 357.970337 113548.0 374.996918 4085875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111593 PEPMASS=372.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Br)cc1 INCHI=InChI=1S/C16H11BrN2O4/c17-9-3-1-8(2-4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=YFNPRWZVZFBBMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111593 SCANS=9159 56.578232 2759.0 65.01413 3280558.0 65.050201 3587.0 68.013924 3677.0 73.963013 3449.0 73.982567 2818.0 77.619453 3142.0 78.918633 24760.0 80.916786 5526.0 89.633636 2873.0 92.387192 2691.0 92.492271 2848.0 95.013687 13940.0 99.009071 2753.0 104.299988 2690.0 108.008904 13613.0 111.008926 3323.0 122.024811 13430.0 130.060349 3093.0 136.223907 3126.0 146.961075 11566.0 148.272858 3050.0 174.956299 38109.0 208.775864 2918.0 208.795441 7900.0 244.97226 47412.0 249.951096 10561.0 263.966858 5343.0 264.950378 18476.0 272.966675 3939.0 274.979889 3739.0 276.949158 3139.0 289.970032 2990.0 291.961548 6680.0 301.983398 3382.0 303.2612 2910.0 304.914429 60135.0 306.961578 3135.0 308.9776 3896.0 314.959656 4222.0 315.941925 4670.0 327.959564 3523.0 328.988281 3506.0 345.972351 148221.0 354.972198 13004.0 372.970184 212129.0 373.076202 7333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111594 PEPMASS=408.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Br)cc1 INCHI=InChI=1S/C16H11BrN2O4/c17-9-3-1-8(2-4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=YFNPRWZVZFBBMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111594 SCANS=9160 65.014214 95649.0 178.800598 2660.0 187.798859 2607.0 209.922409 3262.0 209.941406 4982.0 251.20755 2401.0 273.0466 2385.0 303.478363 2673.0 324.987427 3091.0 345.970917 9198.0 372.985443 27391.0 390.961731 4432.0 409.111023 3221.0 567.175842 2752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111595 PEPMASS=836.662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Erythrosin(E) CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 INCHI=InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28) INCHIAUX=LAINPTZBIXYTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111595 SCANS=9161 66.734154 3202.0 74.677841 3708.0 85.367813 3191.0 92.366562 4088.0 130.245316 4076.0 133.925949 3159.0 145.635895 3346.0 157.951111 4865.0 212.292313 5158.0 229.064774 4059.0 257.058807 4507.0 283.550995 4144.0 305.409332 4069.0 329.043335 39018.0 334.003143 3767.0 383.964294 5398.0 391.785156 3933.0 427.951141 4565.0 509.858917 5601.0 582.852234 103604.0 652.690613 4071.0 836.661621 406185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111596 PEPMASS=834.648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Erythrosin(E) CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 INCHI=InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28) INCHIAUX=LAINPTZBIXYTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111596 SCANS=9162 117.575401 4223.0 126.905258 577510.0 212.635254 4330.0 222.96048 17585.0 232.372437 4328.0 259.038208 4880.0 283.039581 5587.0 290.949524 8930.0 368.943085 8055.0 376.113556 4696.0 380.940918 7828.0 384.936615 30177.0 408.937592 28583.0 412.930939 6531.0 426.924286 23248.0 494.83725 5524.0 494.913971 9426.0 507.843964 6049.0 508.859497 5599.0 536.849121 293303.0 562.899231 15417.0 630.878845 4406.0 634.752014 18638.0 662.747009 602227.0 663.752686 21341.0 698.87384 17700.0 790.662781 9615.0 834.649597 2340915.0 1320.827637 4966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111597 PEPMASS=858.644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Erythrosin(E) CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 INCHI=InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28) INCHIAUX=LAINPTZBIXYTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111597 SCANS=9163 60.144859 3417.0 74.087097 3595.0 82.385963 4077.0 92.363113 4448.0 108.0494 3814.0 110.768143 3658.0 115.99527 3199.0 118.635719 4053.0 133.73851 3471.0 135.279205 3716.0 256.044128 3634.0 437.194214 4581.0 573.252258 3897.0 702.799927 3717.0 858.645142 143612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111598 PEPMASS=293.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=EMBELIN CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O INCHI=InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 INCHIAUX=IRSFLDGTOHBADP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111598 SCANS=9164 55.9133 2225.0 62.17469 2465.0 68.501633 2326.0 73.818863 2282.0 73.963287 3223.0 75.213127 2686.0 82.410172 2977.0 92.390846 3519.0 96.960007 5148.0 111.008873 3326.0 118.67128 3037.0 124.016678 16295.0 151.003845 13891.0 152.011307 26475.0 159.576111 2669.0 165.020538 3324.0 166.02739 16778.0 184.001266 27663.0 187.164734 2449.0 265.180725 59858.0 274.881622 4388.0 291.865021 3100.0 293.050598 36257.0 293.176056 2821785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111599 PEPMASS=339.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EMBELIN CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O INCHI=InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 INCHIAUX=IRSFLDGTOHBADP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111599 SCANS=9165 67.054489 2650.0 75.026192 11394.0 81.070107 4638.0 86.8498 2071.0 92.37587 2779.0 93.036652 4990.0 95.084808 3160.0 95.381088 2486.0 109.100609 2817.0 136.207199 2480.0 145.068436 2378.0 151.676743 2248.0 195.098923 2943.0 283.221344 2419.0 321.260986 4905.0 323.241364 4707.0 331.3909 2541.0 339.153198 344022.0 339.273071 114089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111600 PEPMASS=425.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Citreoviridin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)c1C INCHI=InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+ INCHIAUX=JLSVDPQAIKFBTO-USJRQALFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111600 SCANS=9166 55.12846 6994.0 73.957123 9513.0 82.404411 8533.0 111.041618 10536.0 128.076492 9018.0 136.221802 8803.0 138.047592 7747.0 155.165558 7942.0 176.044174 13870.0 202.060577 15215.0 209.094193 28997.0 228.07547 73217.0 231.062943 44262.0 265.083649 116283.0 279.099365 66690.0 281.115784 31405.0 319.129822 169881.0 333.129944 146551.0 337.14035 1075933.0 363.160645 9058.0 409.162994 11039.0 422.932281 38002.0 425.192535 41425652.0 427.470978 33509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111601 PEPMASS=403.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Citreoviridin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)c1C INCHI=InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+ INCHIAUX=JLSVDPQAIKFBTO-USJRQALFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111601 SCANS=9167 51.00198 2547.0 67.05442 12665.0 68.198219 3150.0 71.049454 121739.0 73.064758 6128.0 78.492607 2825.0 79.054199 18661.0 81.070007 29796.0 83.043861 5048.0 83.049294 131021.0 85.064949 33481.0 89.059837 200359.0 91.054169 24587.0 93.069656 19151.0 95.085571 50556.0 97.064857 32735.0 99.080307 6699.0 101.059212 3361.0 105.069687 44525.0 107.085342 37233.0 109.028099 5446.0 109.064796 62974.0 111.044006 6075.0 111.080269 4918.0 113.059288 3790.0 115.053917 6210.0 117.069618 14306.0 119.049004 13952.0 119.085228 44469.0 121.064507 7235.0 121.100891 4372.0 121.318237 2744.0 123.080292 32056.0 125.059303 25699.0 125.094742 4802.0 127.038513 4067.0 127.075287 37387.0 128.06192 15576.0 129.069458 17038.0 131.08548 57694.0 133.065216 7066.0 133.100815 40301.0 135.080582 22533.0 137.096191 38413.0 139.038879 496706.0 141.054657 12336.0 141.069016 3463.0 142.077118 3098.0 143.085403 169398.0 144.092987 13401.0 145.065582 6677.0 145.085922 70217.0 145.100525 13731.0 147.079971 12205.0 149.096832 12580.0 151.075317 52088.0 153.053864 4958.0 154.062286 7004.0 155.069794 13729.0 157.101212 37773.0 159.080582 16629.0 161.060165 6367.0 161.095825 62802.0 163.074875 12241.0 165.054199 11832.0 165.09079 43103.0 167.070129 107256.0 167.085434 11426.0 169.101288 4511.0 173.059097 3379.0 173.095093 6497.0 174.067291 13037.0 175.074997 13559.0 175.11171 13783.0 177.053711 5414.0 177.090958 12291.0 179.070114 52391.0 179.0858 9845.0 181.085754 11221.0 181.101471 7164.0 183.081299 3408.0 185.096542 24836.0 187.110535 3226.0 189.089981 3767.0 191.070007 80467.0 192.076981 3499.0 193.08551 95843.0 193.102112 6586.0 194.108749 13950.0 195.081223 3470.0 195.116562 16703.0 199.111511 5450.0 203.070282 4654.0 203.106094 14253.0 204.094925 3273.0 205.085587 41342.0 205.104736 4882.0 206.090393 7481.0 206.108704 16119.0 207.116211 4305.0 209.079788 12514.0 209.131851 20439.0 211.111221 5868.0 212.08139 4101.0 213.127228 6482.0 217.085297 25030.0 219.100449 16733.0 219.117599 16628.0 221.079987 51680.0 221.132263 23185.0 222.102539 5765.0 223.111633 6796.0 225.126663 3474.0 226.132996 4458.0 227.106506 5312.0 229.12207 4330.0 231.137238 3285.0 235.09407 3929.0 237.12677 24396.0 237.199799 3933.0 238.135513 22161.0 239.10611 4462.0 239.14209 4199.0 241.158203 3680.0 243.101913 5607.0 245.116837 4995.0 247.112122 5606.0 251.142014 15641.0 253.159073 6569.0 254.130295 3678.0 255.101501 16015.0 255.137573 4553.0 257.117249 16058.0 259.132111 97673.0 263.646545 3646.0 264.113739 6608.0 265.122375 23478.0 269.11853 4305.0 269.151337 22322.0 271.133301 4050.0 279.13678 14774.0 283.132111 5520.0 285.111511 6480.0 285.147949 250573.0 287.165161 25142.0 297.147827 378676.0 299.16571 5658.0 313.141266 19576.0 315.158356 274168.0 341.173706 12890.0 403.210785 2760324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111602 PEPMASS=447.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citreoviridin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)c1C INCHI=InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+ INCHIAUX=JLSVDPQAIKFBTO-USJRQALFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111602 SCANS=9168 60.54406 2794.0 67.591476 2330.0 69.810059 2254.0 71.135094 2408.0 79.143219 2614.0 114.469772 2385.0 146.961075 5606.0 174.955917 50884.0 177.559677 2363.0 211.254501 2718.0 242.943192 32895.0 252.936661 2607.0 257.888519 2420.0 280.666046 2610.0 285.113037 3325.0 300.136902 4643.0 310.931305 22391.0 334.661072 2416.0 378.917999 3900.0 401.196075 34136.0 467.266449 2603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111603 PEPMASS=437.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citreoviridin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)c1C INCHI=InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+ INCHIAUX=JLSVDPQAIKFBTO-USJRQALFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111603 SCANS=9169 82.409363 2735.0 82.843941 2781.0 99.675056 2379.0 104.302254 3581.0 107.835068 2234.0 174.955566 3006.0 209.883636 5169.0 296.003845 2566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111604 PEPMASS=299.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxychromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(F)cc1 INCHI=InChI=1S/C17H11FO4/c18-11-7-5-10(6-8-11)14(19)9-13-16(20)12-3-1-2-4-15(12)22-17(13)21/h1-8,20H,9H2 INCHIAUX=NXIMFUGLQXJZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111604 SCANS=9170 56.67778 2258.0 72.784767 2598.0 83.743881 2655.0 92.368149 3400.0 109.044739 794195.0 121.02845 5440.0 130.038559 2240.0 137.039642 333355.0 138.332489 2623.0 158.824203 2421.0 163.038727 63100.0 175.03685 3622.0 190.87767 2800.0 299.070892 1468992.0 299.177246 44020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111605 PEPMASS=321.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxychromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(F)cc1 INCHI=InChI=1S/C17H11FO4/c18-11-7-5-10(6-8-11)14(19)9-13-16(20)12-3-1-2-4-15(12)22-17(13)21/h1-8,20H,9H2 INCHIAUX=NXIMFUGLQXJZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111605 SCANS=9171 50.621368 1905.0 55.641701 2245.0 60.530861 2160.0 92.448837 2262.0 95.355553 2573.0 118.644501 2131.0 119.782829 2377.0 142.261108 2090.0 142.860779 2331.0 152.682968 1968.0 208.540771 2198.0 209.175766 3817.0 209.529205 2715.0 210.134964 2337.0 210.521637 2137.0 289.061523 3642.0 299.07251 3446.0 321.052795 85999.0 321.126251 3165.0 321.165955 11305.0 321.202209 13806.0 321.240753 9268.0 339.062622 3756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111606 PEPMASS=297.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxychromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(F)cc1 INCHI=InChI=1S/C17H11FO4/c18-11-7-5-10(6-8-11)14(19)9-13-16(20)12-3-1-2-4-15(12)22-17(13)21/h1-8,20H,9H2 INCHIAUX=NXIMFUGLQXJZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111606 SCANS=9172 66.745041 2641.0 73.956268 2622.0 80.114227 2275.0 85.39399 2053.0 92.380363 2391.0 92.92775 3609.0 93.034431 9367.0 102.956879 2583.0 112.49762 2466.0 112.985443 9281.0 118.992577 9007.0 130.992737 17774.0 148.016281 9188.0 164.990433 2201.0 176.011444 24995.0 177.036011 48911.0 180.98912 12928.0 225.072189 11733.0 230.986145 15539.0 253.066666 22186.0 256.985992 2657.0 269.06076 4611.0 276.988678 2142.0 296.97702 77159.0 297.056671 266122.0 297.152161 21883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111607 PEPMASS=504.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2-oxochromen-3-yl)carbonylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocy clododeca[2,1-b]thiophene-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(N=C(O)c2cc3ccccc3oc2=O)sc2c1CCCCCCCCCC2 INCHI=InChI=1S/C27H31NO5S/c1-2-32-27(31)23-19-14-9-7-5-3-4-6-8-10-16-22(19)34-25(23)28-24(29)20-17-18-13-11-12-15-21(18)33-26(20)30/h11-13,15,17H,2-10,14,16H2,1H3,(H,28,29) INCHIAUX=GZVYDLULIRKVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111607 SCANS=9173 92.420273 3616.0 94.374741 3313.0 105.537201 3280.0 111.302223 3505.0 192.053848 3525.0 236.606705 3284.0 276.744293 3486.0 330.536957 3461.0 379.041504 3372.0 440.152863 5853.0 458.139679 1943754.0 499.165192 17272.0 504.18161 5585171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111608 PEPMASS=482.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2-oxochromen-3-yl)carbonylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocy clododeca[2,1-b]thiophene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(N=C(O)c2cc3ccccc3oc2=O)sc2c1CCCCCCCCCC2 INCHI=InChI=1S/C27H31NO5S/c1-2-32-27(31)23-19-14-9-7-5-3-4-6-8-10-16-22(19)34-25(23)28-24(29)20-17-18-13-11-12-15-21(18)33-26(20)30/h11-13,15,17H,2-10,14,16H2,1H3,(H,28,29) INCHIAUX=GZVYDLULIRKVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111608 SCANS=9174 56.98925 2880.0 59.878559 3076.0 64.712791 3053.0 74.882729 3151.0 90.97673 7015.0 97.374733 3113.0 129.987061 3559.0 170.358932 3595.0 173.023575 17524.0 179.045776 3496.0 191.03389 618685.0 192.037109 4227.0 226.95163 11924.0 256.542206 3322.0 263.876038 3866.0 277.726288 3616.0 284.039337 4089.0 290.121735 3752.0 326.047943 12416.0 345.904938 4516.0 357.066864 6318.0 358.067841 14852.0 371.075073 7664.0 390.152405 29747.0 392.167816 62193.0 408.16153 26353.0 418.147156 13501.0 436.157501 4448853.0 482.198944 591684.0 482.265533 14676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111609 PEPMASS=480.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2-oxochromen-3-yl)carbonylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocy clododeca[2,1-b]thiophene-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(N=C(O)c2cc3ccccc3oc2=O)sc2c1CCCCCCCCCC2 INCHI=InChI=1S/C27H31NO5S/c1-2-32-27(31)23-19-14-9-7-5-3-4-6-8-10-16-22(19)34-25(23)28-24(29)20-17-18-13-11-12-15-21(18)33-26(20)30/h11-13,15,17H,2-10,14,16H2,1H3,(H,28,29) INCHIAUX=GZVYDLULIRKVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111609 SCANS=9175 50.762901 2521.0 60.9403 2731.0 75.94297 2306.0 92.48629 2387.0 117.034622 115609.0 136.282974 3779.0 145.029648 99930.0 161.024338 3958.0 174.242905 3260.0 195.197403 2664.0 207.899124 3178.0 277.336548 3218.0 366.158417 2999.0 391.162048 5468.0 392.168945 25496.0 406.146637 10928.0 408.161926 4191.0 479.979706 22176.0 480.184875 509942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111610 PEPMASS=248.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(aminocarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18) INCHIAUX=NWLXJVDJMARXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111610 SCANS=9176 51.241821 2555.0 80.449287 2944.0 88.03952 4177.0 115.05471 3494.0 118.064857 50975.0 126.137939 3410.0 130.065033 149200.0 132.080627 140012.0 134.703156 2976.0 142.06517 15062.0 143.072876 7187.0 144.044434 4817.0 144.080658 145924.0 146.059891 882638.0 157.075089 3867.0 159.091522 944838.0 160.075043 20362.0 169.07576 53873.0 170.05986 98916.0 185.070755 399932.0 187.08638 396673.0 188.070328 4135199.0 202.097092 314017.0 203.080978 16001.0 205.096893 878839.0 213.065033 21325.0 224.927551 21620.0 230.091248 12474.0 231.075989 761421.0 248.102676 70424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111611 PEPMASS=246.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(aminocarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18) INCHIAUX=NWLXJVDJMARXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111611 SCANS=9177 61.987839 5076.0 72.008713 99044.0 74.024384 62990.0 84.319504 3161.0 92.391083 3589.0 116.05056 323745.0 130.06572 3537.0 136.231857 2653.0 142.066086 92475.0 159.092621 151916.0 161.047867 3259.0 186.055786 28080.0 203.082596 3564417.0 212.257248 3473.0 212.287781 2540.0 229.061829 37600.0 246.087448 39121.0 247.099457 2927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111612 PEPMASS=270.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(aminocarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18) INCHIAUX=NWLXJVDJMARXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111612 SCANS=9178 53.72353 2519.0 53.779499 2453.0 53.8909 2549.0 58.192921 2573.0 60.534931 2809.0 68.453163 2700.0 92.374634 3176.0 96.005592 66247.0 181.072754 5112.0 182.057587 37006.0 210.052032 105858.0 227.07869 1662464.0 247.016785 2897.0 253.057587 60866.0 270.08429 1220820.0 271.074432 2534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111613 PEPMASS=493.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(aminocarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18) INCHIAUX=NWLXJVDJMARXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111613 SCANS=9179 50.991951 2389.0 55.167881 2943.0 72.008751 16770.0 74.024338 6018.0 104.300323 3125.0 116.050507 66246.0 119.66201 3124.0 136.230499 3660.0 142.066147 18841.0 159.092758 50093.0 186.056778 9799.0 199.082748 2882.0 203.082611 1626336.0 209.017441 6705.0 229.062088 13373.0 246.088303 1246058.0 283.164062 3190.0 327.769714 3450.0 408.756866 3525.0 493.184021 73071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111614 PEPMASS=228.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dexpanthenol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111614 SCANS=9180 98.057457 3426.0 104.268013 2959.0 106.094978 2774.0 118.96344 2747.0 125.05703 5454.0 150.950806 6288.0 168.316895 3179.0 168.961517 3067.0 210.109818 38473.0 226.006866 2612.0 228.120651 4505146.0 228.232285 65394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111615 PEPMASS=206.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dexpanthenol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111615 SCANS=9181 56.013561 3946.0 57.070259 23315.0 58.065601 225397.0 59.049641 33372.0 59.114971 2568.0 67.054604 17430.0 67.237106 2839.0 69.070343 76746.0 71.310181 2554.0 74.019234 4825.0 74.02401 189595.0 76.076027 2224150.0 83.049393 10585.0 84.044594 28823.0 84.959824 38168.0 85.06501 66872.0 86.060318 30657.0 87.080627 17097.0 88.206131 2687.0 95.04921 51319.0 102.054947 539156.0 102.969917 3421.0 103.075287 102022.0 108.039749 3242.0 113.059753 31342.0 116.052849 34061.0 118.632607 4146.0 124.075867 13372.0 126.091133 25114.0 131.069778 6079.0 142.122513 13109.0 143.106552 3109.0 152.106873 27841.0 158.117569 14727.0 160.133713 3450.0 164.968445 23798.0 170.117523 362365.0 182.978928 38874.0 188.128098 795732.0 206.138702 2341577.0 215.127136 3466.0 252.82019 2710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111616 PEPMASS=204.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dexpanthenol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111616 SCANS=9182 53.227871 2277.0 57.266689 2487.0 71.050056 321407.0 72.045341 104107.0 74.060997 204253.0 83.870598 2588.0 92.374046 3269.0 99.04525 141274.0 100.040733 16955.0 100.860046 2467.0 102.056168 781672.0 104.277908 3286.0 108.082039 2877.0 113.488892 2321.0 118.051239 12152.0 126.092506 78449.0 129.055725 72780.0 130.050964 46784.0 132.06665 5787.0 146.082108 11468.0 156.102966 48314.0 157.957642 5028.0 172.098083 13394.0 174.114029 25351.0 204.124191 2198617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111617 PEPMASS=250.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dexpanthenol CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111617 SCANS=9183 54.22916 1829.0 60.433998 2138.0 61.821541 2660.0 71.049782 2881.0 102.056374 9076.0 112.985527 12632.0 113.988724 15268.0 125.230713 2064.0 127.428146 2380.0 138.315445 2128.0 154.973984 2364.0 155.977402 3317.0 178.56572 2036.0 204.123871 166545.0 306.156677 2325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111618 PEPMASS=502.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111618 SCANS=9184 58.005341 11704.0 59.013439 111044.0 66.745972 3094.0 71.013603 172295.0 72.992699 7228.0 73.029243 21356.0 73.955116 4142.0 81.034332 11450.0 82.39959 4239.0 83.013458 4737.0 85.029289 32609.0 87.008324 13404.0 89.024368 273687.0 95.013702 5477.0 97.029282 17791.0 99.008461 11546.0 101.01722 6367.0 101.024498 181984.0 111.00798 4451.0 113.024467 115357.0 116.321274 2796.0 118.658203 3129.0 119.03495 146628.0 125.014397 5150.0 125.024338 107344.0 131.036102 41222.0 131.463684 2761.0 139.039337 4923.0 143.035049 41997.0 149.045441 12537.0 159.030151 3706.0 161.045624 107038.0 161.059402 3784.0 167.034424 3834.0 174.955658 4995.0 175.040085 5771.0 179.056122 129164.0 188.056137 12679.0 221.066513 84668.0 233.066666 4746.0 245.066498 13136.0 263.076782 45730.0 294.097809 5192.0 312.795197 2969.0 323.098297 785516.0 434.872406 5236.0 456.151245 1302692.0 502.156921 122988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111619 PEPMASS=480.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111619 SCANS=9185 56.081581 3267.0 73.958847 3024.0 84.922653 3258.0 85.028816 3483.0 107.49987 3272.0 127.22805 3013.0 136.215973 4420.0 183.009384 3369.0 185.041855 11683.0 201.036392 15569.0 203.052689 16164.0 259.076019 10399.0 318.0914 4140.0 319.101349 4311.0 329.083313 15490.0 347.094482 202239.0 363.088684 15302.0 374.105774 48416.0 378.479004 3918.0 404.44281 3746.0 477.428558 4306.0 480.146912 6426149.0 482.887299 5179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111620 PEPMASS=456.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111620 SCANS=9186 55.018509 4141.0 57.094311 3070.0 58.005482 32776.0 59.013359 323119.0 66.744347 3486.0 68.437233 2944.0 69.034157 21707.0 71.013519 522708.0 72.992851 35810.0 73.02919 62208.0 81.034233 24165.0 83.013527 31161.0 85.029282 112757.0 87.008614 57414.0 89.024277 725510.0 95.013901 35767.0 97.029419 53544.0 99.008652 37248.0 101.024384 524395.0 111.008949 23455.0 112.640427 3295.0 113.024483 317912.0 115.039268 4438.0 119.034988 433228.0 125.024391 292573.0 129.019394 4422.0 130.00618 2909.0 131.036087 109791.0 139.040375 18780.0 141.019302 12877.0 143.035034 136594.0 145.051163 4018.0 149.04541 37846.0 155.035126 3477.0 159.0298 17183.0 161.04567 293916.0 167.034622 20169.0 175.039688 16051.0 179.056259 361140.0 185.396103 3333.0 188.057022 32701.0 189.055908 13199.0 203.055099 11197.0 221.066788 263804.0 228.767548 3553.0 231.066238 5073.0 233.066742 15665.0 245.067108 40414.0 246.228821 3222.0 263.077362 154716.0 294.098328 19994.0 305.086761 5436.0 323.098541 1823014.0 343.762268 3606.0 456.151337 976317.0 456.651306 3339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111621 PEPMASS=475.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111621 SCANS=9187 69.033813 65369.0 71.049347 13229.0 73.028664 16619.0 74.145287 3143.0 74.949242 2742.0 81.033684 24953.0 82.399757 4207.0 83.876106 3190.0 85.028557 940659.0 87.04406 7416.0 91.038963 82039.0 92.380997 3798.0 97.028374 201019.0 99.0439 43598.0 103.038406 5260.0 107.048958 25236.0 108.00222 3422.0 109.028282 65267.0 115.038559 6555.0 127.038834 375468.0 134.06102 3358.0 145.049408 1150292.0 146.05957 5471.0 158.059601 14976.0 163.059875 631833.0 180.086166 35693.0 181.069382 5283.0 189.073822 3338.0 204.08519 3606.0 251.090942 15793.0 253.071518 4993.0 260.090912 5459.0 269.101837 4207.0 271.081146 20732.0 278.101196 81056.0 278.947235 2768.0 289.090912 68259.0 296.112152 181796.0 313.138733 44623.0 325.112091 668474.0 458.165741 60605.0 475.191254 308548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111622 PEPMASS=205.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bisabolol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)(O)C1CC=C(C)CC1 INCHI=InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3 INCHIAUX=RGZSQWQPBWRIAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111622 SCANS=9188 55.054821 15196.0 57.070389 36367.0 65.039436 2907.0 67.054611 52730.0 69.07029 212001.0 71.085854 31136.0 79.054413 53899.0 81.070168 852257.0 83.085732 95211.0 84.959892 20075.0 91.054413 11162.0 93.070007 334061.0 95.085648 603552.0 97.101227 144840.0 105.069817 6328.0 105.197311 2974.0 107.085533 430834.0 109.101212 629313.0 111.116814 88978.0 113.963699 128789.0 121.101227 2629988.0 123.116821 250061.0 125.13237 13604.0 131.97464 48996.0 135.116837 490575.0 137.132645 34771.0 146.895294 2946.0 147.11734 2923.0 149.023361 28131.0 149.132568 1181115.0 154.990173 43226.0 162.974457 2926.0 163.148132 124651.0 177.164505 21415.0 177.179901 2664.0 178.003006 3065.0 180.984665 4100.0 181.987259 6565.0 201.07486 3115.0 205.195114 1290944.0 266.946625 3270.0 391.385132 2915.0 423.657471 3298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111623 PEPMASS=522.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Cl)c1O INCHI=InChI=1S/C30H32ClNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=OSUWSLKXPZXDPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111623 SCANS=9189 52.195808 3193.0 66.738152 2784.0 66.74234 3100.0 69.804604 3198.0 82.351837 2904.0 99.303429 3346.0 117.748993 3104.0 162.708878 3078.0 176.070801 6784.0 178.049759 117606.0 191.05809 4479.0 204.065308 57483.0 212.349762 3363.0 222.076523 4541.0 233.123703 3949.0 264.101807 6231.0 282.112122 3084769.0 284.438904 3462.0 364.190186 2550817.0 407.090668 3536.0 422.114349 113617.0 440.125 20373.0 522.203308 383372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111624 PEPMASS=520.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Cl)c1O INCHI=InChI=1S/C30H32ClNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=OSUWSLKXPZXDPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111624 SCANS=9190 80.66465 2700.0 85.0839 3279.0 104.308144 3588.0 109.758476 2895.0 112.985207 15497.0 141.982574 365737.0 157.006012 152290.0 184.357956 2983.0 215.532242 3031.0 232.133606 13046.0 234.091476 4419.0 236.10788 49349.0 248.960541 16208.0 279.0896 11516.0 280.097504 19252.0 284.128784 6638.0 316.947266 5795.0 323.200317 3584.0 342.114075 3759.0 347.151123 13534.0 362.176239 345746.0 369.097687 4429.0 376.068054 3845.0 378.08963 5133.0 384.934601 5100.0 390.052612 6979.0 420.100037 33177.0 520.189209 2383757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111625 PEPMASS=544.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Cl)c1O INCHI=InChI=1S/C30H32ClNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=OSUWSLKXPZXDPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111625 SCANS=9191 52.797829 3031.0 53.562908 2838.0 53.712181 2925.0 58.359589 2922.0 71.681831 3442.0 104.624779 2741.0 140.45137 3686.0 165.94072 3290.0 260.104156 47194.0 278.114655 13271.0 304.093842 59723.0 462.107056 190803.0 517.188965 3155.0 544.185425 3444821.0 562.199524 6286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111626 PEPMASS=566.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Cl)c1O INCHI=InChI=1S/C30H32ClNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=OSUWSLKXPZXDPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111626 SCANS=9192 55.91716 2252.0 57.20224 2352.0 80.487938 2875.0 115.190407 2455.0 137.64476 3037.0 141.653748 2551.0 141.983429 9756.0 207.816101 11689.0 265.790619 2697.0 362.175476 11566.0 520.105347 4241.0 520.189575 91341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111627 PEPMASS=488.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(F)ccc1NC(=O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C26H22FN3O3/c1-17-13-19(27)11-12-22(17)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=HIIUQBVPSRCVGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111627 SCANS=9193 66.747971 2479.0 73.959953 2393.0 75.141861 2935.0 77.096863 2500.0 92.383698 3674.0 116.050171 4829.0 120.665207 2449.0 124.056969 10462.0 125.915894 2474.0 128.050476 5902.0 130.066269 13035.0 132.045395 14433.0 133.109665 2621.0 142.066376 3353.0 144.045502 65952.0 147.359726 2803.0 156.06929 4138.0 158.048355 17072.0 158.061356 35005.0 158.427689 2596.0 160.04068 31388.0 176.072342 5933.0 176.784042 2664.0 184.040451 18511.0 186.05629 3789.0 209.102142 10462.0 245.10817 2634.0 247.124207 96574.0 261.103027 31927.0 263.119019 5292.0 277.098663 17283.0 291.113342 20504.0 309.104309 68862.0 317.094666 11943.0 323.103088 42819.0 442.15744 904148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111628 PEPMASS=442.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(F)ccc1NC(=O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C26H22FN3O3/c1-17-13-19(27)11-12-22(17)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=HIIUQBVPSRCVGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111628 SCANS=9194 57.99295 25729.0 85.321861 5285.0 90.034714 7429.0 92.050568 74865.0 102.035141 57799.0 104.050797 79420.0 104.288773 5942.0 111.658638 5206.0 115.055511 121692.0 116.050682 513279.0 118.02977 42113.0 118.066566 18519.0 120.045517 5412.0 124.056908 685677.0 128.05069 698295.0 130.066299 730919.0 131.037537 24282.0 131.049454 7897.0 132.045578 549255.0 134.061127 26605.0 136.210968 5135.0 142.029953 8835.0 142.066208 185759.0 143.061523 106799.0 144.045593 2726210.0 144.080902 88263.0 145.077042 44638.0 146.025009 21986.0 146.061295 20488.0 148.076981 56802.0 150.036301 121010.0 155.061584 20599.0 156.046448 11806.0 156.069382 271269.0 157.05304 20225.0 158.048294 741963.0 158.061295 1799271.0 159.055923 8352.0 160.040436 1077622.0 167.061356 24056.0 169.077148 177897.0 171.056274 28741.0 172.040451 153185.0 174.055725 24603.0 176.071838 363810.0 182.04863 19360.0 184.04039 933055.0 186.056091 136024.0 187.051468 43577.0 200.037918 10300.0 200.059158 51054.0 202.051224 215732.0 204.081268 6003.0 206.097702 22655.0 218.098755 6994.0 220.112885 12402.0 228.030182 8993.0 231.092712 49732.0 232.049057 7568.0 232.100449 67887.0 243.090942 9210.0 245.108276 205638.0 247.124207 4166867.0 248.107437 55679.0 249.103958 137047.0 251.099014 24054.0 261.103394 1003616.0 263.119019 424179.0 273.103058 25832.0 274.086395 7735.0 275.084015 21093.0 276.09079 25725.0 277.098267 983852.0 279.114044 42031.0 291.114105 1228034.0 293.093079 193589.0 308.098633 6632.0 309.104675 5667844.0 317.093231 582930.0 323.103729 3328045.0 325.10788 7329.0 335.103241 48995.0 353.093414 58849.0 378.491882 5403.0 384.149719 12506.0 396.164124 68845.0 399.152496 59337.0 442.157471 20771108.0 444.485077 5825.0 444.607758 7453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111629 PEPMASS=444.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(F)ccc1NC(=O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C26H22FN3O3/c1-17-13-19(27)11-12-22(17)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=HIIUQBVPSRCVGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111629 SCANS=9195 62.5317 2793.0 63.26944 2842.0 82.391632 3157.0 91.05426 249070.0 92.37236 3428.0 104.275879 2943.0 122.11795 2751.0 180.080276 11690.0 186.054398 3348.0 218.095322 28749.0 233.106567 5531.0 243.11084 10958.0 261.101654 12060.0 271.103516 4036.0 279.112122 12818.0 291.111938 345748.0 299.108887 2822.0 319.106934 1493309.0 332.140137 19648.0 423.128937 42739.0 423.631409 46266.0 424.131439 16942.0 432.628784 3839.0 443.644867 4199.0 444.150787 4267.0 444.644623 3291.0 615.72876 3103.0 783.785217 2562.0 874.138489 3399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111630 PEPMASS=466.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(F)ccc1NC(=O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C26H22FN3O3/c1-17-13-19(27)11-12-22(17)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=HIIUQBVPSRCVGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111630 SCANS=9196 56.386391 3234.0 63.870491 2848.0 69.892326 3093.0 72.978783 3077.0 73.950333 3319.0 87.530273 3396.0 91.054413 26255.0 96.408096 3229.0 104.2836 4005.0 113.521477 2894.0 136.02739 2983.0 136.202927 3080.0 161.115707 3521.0 161.211685 3551.0 291.111725 4993.0 297.753693 3222.0 315.903687 4250.0 319.105347 4675.0 370.70401 3769.0 448.142365 5405.0 463.569122 3974.0 466.152924 5504725.0 468.763763 4041.0 476.788452 3322.0 484.164398 11977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111631 PEPMASS=396.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc2c(O)ncnc2n1-c1ccccc1)Nc1ccc(F)cc1 INCHI=InChI=1S/C19H14FN5O2S/c20-12-6-8-13(9-7-12)23-15(26)10-28-19-24-16-17(21-11-22-18(16)27)25(19)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,23,26)(H,21,22,27) INCHIAUX=KTZGGZILPQIJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111631 SCANS=9197 60.778938 2984.0 98.592506 2831.0 104.274048 3325.0 117.56707 3332.0 194.231094 2908.0 198.065964 35415.0 199.074005 15168.0 216.023514 24146.0 230.037994 288880.0 237.018661 3362.0 243.032974 59717.0 248.048004 27212.0 249.00145 3814.0 257.048706 954187.0 285.043518 3375372.0 378.082825 14729.0 396.09198 442148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111632 PEPMASS=394.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc2c(O)ncnc2n1-c1ccccc1)Nc1ccc(F)cc1 INCHI=InChI=1S/C19H14FN5O2S/c20-12-6-8-13(9-7-12)23-15(26)10-28-19-24-16-17(21-11-22-18(16)27)25(19)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,23,26)(H,21,22,27) INCHIAUX=KTZGGZILPQIJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111632 SCANS=9198 56.498329 3154.0 57.972321 4275.0 57.975288 45878.0 65.014122 58734.0 65.902702 3354.0 65.9981 42072.0 68.013924 15000.0 92.025383 109395.0 92.380333 3410.0 93.009216 14675.0 105.261917 3853.0 109.011833 6002.0 117.045937 4963.0 122.036232 6136.0 135.035446 6251.0 141.046005 745251.0 147.031525 6552.0 149.028442 77892.0 154.013443 65511.0 157.972824 3360.0 162.002075 128662.0 168.057129 17655.0 182.008514 846542.0 183.044037 19532.0 184.051956 33290.0 211.062912 3007356.0 211.867371 4023.0 213.078293 5914.0 214.023834 4697.0 214.043472 26612.0 220.888733 4584.0 222.055405 12973.0 223.062332 5727.0 227.057953 48399.0 241.019257 54632.0 241.074738 14203.0 242.027054 1005161.0 243.034775 533048.0 250.049545 13800.0 255.034927 93496.0 257.050598 263316.0 283.029633 242067.0 320.095367 267544.0 351.073517 18498.0 392.039795 4575.0 394.078461 4310153.0 396.134186 4357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111633 PEPMASS=418.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc2c(O)ncnc2n1-c1ccccc1)Nc1ccc(F)cc1 INCHI=InChI=1S/C19H14FN5O2S/c20-12-6-8-13(9-7-12)23-15(26)10-28-19-24-16-17(21-11-22-18(16)27)25(19)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,23,26)(H,21,22,27) INCHIAUX=KTZGGZILPQIJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111633 SCANS=9199 56.58334 3303.0 58.274288 3282.0 70.557472 3217.0 82.394669 4327.0 107.104134 3314.0 136.201904 3879.0 177.369614 3877.0 209.825928 5754.0 235.058044 29129.0 265.014893 46826.0 266.022797 91265.0 307.024872 28733.0 415.864532 3451.0 417.564362 13637.0 418.073578 7228109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111634 PEPMASS=789.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc2c(O)ncnc2n1-c1ccccc1)Nc1ccc(F)cc1 INCHI=InChI=1S/C19H14FN5O2S/c20-12-6-8-13(9-7-12)23-15(26)10-28-19-24-16-17(21-11-22-18(16)27)25(19)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,23,26)(H,21,22,27) INCHIAUX=KTZGGZILPQIJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111634 SCANS=9200 92.384247 3911.0 117.379951 3304.0 141.045929 13996.0 179.440308 3288.0 182.00827 15963.0 194.719666 3592.0 211.062881 71081.0 221.912338 3061.0 225.606934 3466.0 242.026566 25457.0 243.034485 13492.0 257.05069 6708.0 269.329163 4504.0 283.028717 4553.0 320.094849 5943.0 369.026154 4029.0 394.078094 272699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111635 PEPMASS=432.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxyl ate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO4/c1-4-8-19-11-13-20(14-12-19)32-16-15-28-18(3)25(27(30)31-5-2)23-17-24(29)21-9-6-7-10-22(21)26(23)28/h6-7,9-14,17,29H,4-5,8,15-16H2,1-3H3 INCHIAUX=UXIGENDQYKDEMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111635 SCANS=9201 55.054649 32141.0 61.477859 8057.0 66.730713 7387.0 68.493309 7598.0 73.547462 6799.0 91.054176 51834.0 93.069977 136280.0 95.049171 11201.0 103.053757 11255.0 104.264969 7482.0 107.049187 42863.0 109.064857 7896.0 119.049141 57189.0 121.064789 494498.0 125.163193 8179.0 133.06459 18969.0 135.080276 14309.0 147.091187 12296.0 161.096252 53081.0 163.111725 292710.0 168.080399 11102.0 170.095978 37436.0 179.085114 16094.0 181.088318 56568.0 183.066376 12717.0 194.096893 74029.0 195.067856 17408.0 195.103836 51628.0 196.078171 162904.0 196.111984 913434.0 197.083466 790868.0 198.091095 145828.0 199.062103 42322.0 206.096466 27640.0 207.066925 109109.0 208.076218 18301.0 208.109695 23611.0 209.083374 399089.0 210.091202 2875853.0 211.094543 49743.0 221.082611 69630.0 222.05571 74977.0 222.091187 665503.0 223.038559 16802.0 223.062531 435170.0 223.098984 1423530.0 224.070801 505244.0 224.106766 2467002.0 225.114426 380378.0 226.085983 84452.0 226.122131 28573.0 234.091202 67399.0 236.070267 249752.0 237.114822 46115.0 238.122314 48075.0 239.126663 29315.0 240.066116 107101.0 240.09375 8997.0 240.100601 8036.0 241.073288 131491.0 242.079407 13853.0 250.086014 4601807.0 251.093674 317076.0 251.122955 12680.0 252.108292 16372.0 252.137909 327780.0 253.144714 9166.0 254.080826 107550.0 266.079254 9964.0 267.088409 190138.0 268.096649 684459.0 269.104126 441856.0 270.11142 41226.0 282.111877 12508.0 283.115814 37039.0 296.127869 405057.0 345.16925 10246.0 358.179688 258926.0 359.187378 2960048.0 360.194489 732924.0 368.160767 13096.0 386.17453 13941819.0 388.226379 742415.0 403.178009 189868.0 404.179321 94947.0 414.203888 39144.0 417.193146 10210.0 429.893463 31359.0 432.216339 25047130.0 434.556763 38987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111636 PEPMASS=431.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxyl ate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO4/c1-4-8-19-11-13-20(14-12-19)32-16-15-28-18(3)25(27(30)31-5-2)23-17-24(29)21-9-6-7-10-22(21)26(23)28/h6-7,9-14,17,29H,4-5,8,15-16H2,1-3H3 INCHIAUX=UXIGENDQYKDEMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111636 SCANS=9202 60.029049 3016.0 80.473549 3343.0 85.200081 3060.0 90.976891 18127.0 129.845413 3398.0 133.064911 7818.0 158.964035 7171.0 162.102707 3759.0 196.075409 78805.0 196.112015 17955.0 197.083496 13551.0 207.139648 3849.0 208.075256 17409.0 209.083435 93190.0 210.091339 284852.0 211.095016 4596.0 222.055481 4614.0 222.090622 27808.0 223.062744 93322.0 223.099182 169930.0 224.070801 3448.0 224.077713 3903.0 224.106155 92739.0 225.110916 22729.0 226.951508 45241.0 236.070618 41759.0 238.122314 278981.0 240.065231 15583.0 241.072586 21287.0 246.082321 3132.0 250.086182 105593.0 251.090759 33660.0 252.137848 5311.0 254.080643 114688.0 266.080475 16262.0 267.087738 31396.0 268.096039 45702.0 269.10376 61057.0 282.112244 419738.0 296.128845 7722.0 297.133179 5266.0 358.177429 81384.0 359.187683 7406.0 384.158234 20454.0 385.16214 160655.0 386.175354 19703.0 387.215118 13162.0 403.176849 39712.0 431.208435 4647510.0 432.216797 14316.0 795.55896 3280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111637 PEPMASS=430.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxyl ate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO4/c1-4-8-19-11-13-20(14-12-19)32-16-15-28-18(3)25(27(30)31-5-2)23-17-24(29)21-9-6-7-10-22(21)26(23)28/h6-7,9-14,17,29H,4-5,8,15-16H2,1-3H3 INCHIAUX=UXIGENDQYKDEMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111637 SCANS=9203 67.201958 2313.0 118.260971 2787.0 125.751984 2289.0 135.081772 4290.0 194.060242 3701.0 195.06955 3720.0 238.051819 9508.0 239.059586 13203.0 267.090332 354389.0 268.098022 4429.0 390.582855 2623.0 429.983887 5850.0 430.202576 295195.0 430.975647 3491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111638 PEPMASS=329.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxylic aci d CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC INCHI=InChI=1S/C17H16N2O5/c1-7-13-15(14(17(21)22)8(2)18-7)9-5-11(23-3)12(24-4)6-10(9)19-16(13)20/h5-6H,1-4H3,(H,19,20)(H,21,22) INCHIAUX=AJNOEQYSEAIMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111638 SCANS=9204 50.090229 2986.0 73.395668 3148.0 74.821457 3300.0 82.629044 3207.0 89.189522 2837.0 98.984207 51857.0 100.781662 3617.0 101.480888 3733.0 174.992203 15807.0 176.989914 4312.0 208.884003 5985.0 212.094009 5118.0 226.890747 6318.0 241.095779 25581.0 252.994461 6338.0 255.075897 33480.0 256.082458 3636.0 264.87204 43925.0 268.08429 19513.0 269.0914 94684.0 270.098053 25390.0 271.069733 4864.0 280.083252 13850.0 282.881195 22611.0 285.086365 531986.0 285.118744 23717.0 286.094727 4827.0 297.085938 79593.0 299.066223 71250.0 300.07254 48540.0 311.065094 5865.0 311.101349 31180.0 313.080811 576693.0 314.088684 559581.0 329.112274 10332885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111639 PEPMASS=327.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxylic aci d CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC INCHI=InChI=1S/C17H16N2O5/c1-7-13-15(14(17(21)22)8(2)18-7)9-5-11(23-3)12(24-4)6-10(9)19-16(13)20/h5-6H,1-4H3,(H,19,20)(H,21,22) INCHIAUX=AJNOEQYSEAIMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111639 SCANS=9205 55.961941 2376.0 57.18166 2419.0 62.426788 2710.0 73.979713 3258.0 84.490112 2279.0 92.4104 2644.0 93.17823 2391.0 102.94857 2997.0 104.32299 3050.0 138.289856 2625.0 146.938004 6092.0 185.466934 2638.0 190.927902 11127.0 209.072815 5787.0 210.079422 13205.0 223.087616 1725633.0 225.103165 87665.0 238.074432 84717.0 239.082413 12201.0 251.082367 59383.0 253.064758 15369.0 253.098068 491917.0 267.076599 21640.0 268.085846 23557.0 269.091522 9824.0 270.06424 20625.0 283.108582 794169.0 327.098419 229646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111640 PEPMASS=655.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxylic aci d CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC INCHI=InChI=1S/C17H16N2O5/c1-7-13-15(14(17(21)22)8(2)18-7)9-5-11(23-3)12(24-4)6-10(9)19-16(13)20/h5-6H,1-4H3,(H,19,20)(H,21,22) INCHIAUX=AJNOEQYSEAIMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111640 SCANS=9206 50.698269 2830.0 63.256729 2945.0 67.469116 2959.0 82.424187 3603.0 93.13485 3213.0 118.695602 3110.0 145.564102 2873.0 171.701202 2847.0 181.342789 3254.0 208.980499 13152.0 215.718292 2822.0 223.087372 274705.0 225.102249 6375.0 238.074829 13279.0 241.401321 3183.0 251.08226 6086.0 253.069275 3927.0 253.098053 67979.0 283.108551 165374.0 327.098419 471876.0 353.723663 3502.0 519.027039 3789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111641 PEPMASS=439.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}-3-[(3,5-dioxo(2H,4H- 1,2,4-triazin-6-yl))amino]propanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCNc2nnc(O)nc2O)ccc1OCc1ccccc1 INCHI=InChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+ INCHIAUX=KWQHHLRWJOKMAE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111641 SCANS=9207 55.018318 7131.0 60.044899 4217.0 65.32296 2791.0 72.044693 13198.0 82.394737 4106.0 91.054428 956286.0 104.28373 3050.0 120.080727 6959.0 122.059258 3084.0 129.040726 6138.0 139.982117 2959.0 141.040726 415382.0 149.047104 18114.0 150.054855 75631.0 150.091309 3052.0 153.069656 12291.0 154.026886 4265.0 154.936005 3333.0 159.09198 3921.0 162.05571 2989.0 165.066299 11320.0 166.074005 26787.0 167.081558 72030.0 171.028854 2615.0 176.070038 3090.0 180.051849 4883.0 180.081055 12219.0 181.064621 11614.0 183.051239 181101.0 185.096054 2834.0 197.078064 28844.0 208.076294 10697.0 212.106842 4467.0 212.294113 3582.0 221.091736 71356.0 225.1017 15438.0 227.106689 7052.0 229.134552 4573.0 231.088333 30888.0 240.101471 62352.0 241.109802 5160.0 257.128204 928049.0 273.097321 26269.0 288.584991 3392.0 299.138611 4074.0 311.13855 208748.0 346.230988 3526.0 347.111328 4331.0 439.172028 1105256.0 450.497955 3913.0 454.098602 3267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111642 PEPMASS=437.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}-3-[(3,5-dioxo(2H,4H- 1,2,4-triazin-6-yl))amino]propanamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCNc2nnc(O)nc2O)ccc1OCc1ccccc1 INCHI=InChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+ INCHIAUX=KWQHHLRWJOKMAE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111642 SCANS=9208 64.376602 2699.0 66.40271 3028.0 66.809929 2850.0 70.098923 2952.0 82.397209 5131.0 84.020157 298894.0 92.377762 3607.0 95.024857 5988.0 97.004501 13099.0 98.011703 3601.0 99.019783 5094.0 103.345512 3140.0 104.287018 3059.0 110.035744 6143.0 119.649513 3409.0 122.694397 2996.0 125.035751 4094.0 126.017868 24282.0 127.026192 878906.0 133.016983 93366.0 134.02478 63385.0 137.010651 3848.0 138.031113 18860.0 139.026505 32385.0 141.04187 11304.0 146.26268 2731.0 148.040451 192026.0 149.035553 12422.0 151.026077 4860.0 152.034042 3139.0 153.030167 9122.0 153.041931 58359.0 157.969635 3545.0 163.051895 7070.0 164.059372 58089.0 164.927383 11644.0 167.058914 3425.0 174.955109 4087.0 176.071442 35858.0 181.036957 124666.0 191.045822 2914.0 193.162201 2837.0 196.047791 15573.0 198.062637 5152.0 202.061554 3332.0 205.061249 3407.0 207.956924 18099.0 218.070526 12868.0 219.077774 17247.0 220.086319 3980.0 246.051239 4367.0 247.097488 4573.0 248.067642 5293.0 300.903778 3290.0 303.097595 3853.0 346.103333 498895.0 437.158142 1619085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111643 PEPMASS=461.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}-3-[(3,5-dioxo(2H,4H- 1,2,4-triazin-6-yl))amino]propanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCNc2nnc(O)nc2O)ccc1OCc1ccccc1 INCHI=InChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+ INCHIAUX=KWQHHLRWJOKMAE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111643 SCANS=9209 52.665089 2619.0 66.73455 2857.0 77.154739 2797.0 92.368423 3491.0 104.27491 3598.0 115.546532 2667.0 118.640373 2516.0 144.680176 2919.0 158.47435 2829.0 163.021973 11482.0 176.030304 12137.0 205.032959 19575.0 230.06691 4893.0 260.05365 2972.0 333.120483 11619.0 341.09375 2983.0 369.091431 6314.0 370.099518 248112.0 461.154022 3209586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111644 PEPMASS=875.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}-3-[(3,5-dioxo(2H,4H- 1,2,4-triazin-6-yl))amino]propanamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCNc2nnc(O)nc2O)ccc1OCc1ccccc1 INCHI=InChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+ INCHIAUX=KWQHHLRWJOKMAE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111644 SCANS=9210 62.458012 3344.0 81.046204 3774.0 84.020149 102723.0 92.379837 5492.0 99.019524 4397.0 104.290703 4347.0 107.564278 4493.0 126.017982 5637.0 127.026047 267061.0 133.017059 19561.0 134.02446 16159.0 138.03093 4458.0 139.025482 15536.0 143.731705 4178.0 148.040375 75914.0 153.041946 19747.0 164.058746 18504.0 176.071594 7973.0 181.03656 41141.0 185.521133 3884.0 209.868896 15030.0 220.645935 3884.0 346.103333 122908.0 437.158142 1319593.0 539.328491 4253.0 552.15033 4642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111645 PEPMASS=370.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)ace tamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccc2c(c1)OCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-8-11-5-6-14-15(7-11)25-10-24-14)9-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-7H,8-10H2,(H,19,22)(H,20,21,23) INCHIAUX=OETJRLDELSOBBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111645 SCANS=9211 50.65493 2835.0 51.618881 2508.0 64.988136 3211.0 69.874329 3053.0 69.941116 2906.0 77.039124 6762.0 79.05455 16603.0 82.396561 4086.0 88.766289 2904.0 93.909683 2814.0 96.58876 3272.0 118.649193 3105.0 132.032974 6989.0 132.044312 212470.0 135.043945 3367549.0 135.450272 3518.0 149.592316 3095.0 150.054626 31590.0 152.070435 99002.0 157.977142 3461.0 164.176514 2697.0 191.027161 203793.0 219.022034 2644009.0 219.860275 4172.0 238.985931 2915.0 255.800049 3678.0 268.316223 3862.0 298.427399 3078.0 353.055359 4966.0 364.669952 3572.0 370.084839 722822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111646 PEPMASS=368.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)ace tamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccc2c(c1)OCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-8-11-5-6-14-15(7-11)25-10-24-14)9-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-7H,8-10H2,(H,19,22)(H,20,21,23) INCHIAUX=OETJRLDELSOBBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111646 SCANS=9212 53.21566 2431.0 71.994637 2938.0 82.390663 3141.0 92.367447 4017.0 107.258591 2400.0 109.137749 2733.0 130.050003 3191.0 136.197647 2674.0 145.040558 40189.0 150.056 2523.0 157.952484 2903.0 160.05191 30946.0 161.036011 19793.0 162.680771 2886.0 172.051285 4242.0 177.012985 40527.0 189.012909 13247.0 191.028503 120293.0 217.008484 34425.0 249.067139 2642.0 266.090637 2605.0 273.452545 2639.0 294.088562 1678355.0 334.083374 16059.0 359.028778 2825.0 366.830444 2567.0 368.070862 728150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111647 PEPMASS=392.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)ace tamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccc2c(c1)OCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-8-11-5-6-14-15(7-11)25-10-24-14)9-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-7H,8-10H2,(H,19,22)(H,20,21,23) INCHIAUX=OETJRLDELSOBBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111647 SCANS=9213 76.218536 3118.0 92.364113 3309.0 118.638184 2680.0 135.044083 22566.0 136.192566 2736.0 143.889954 2747.0 167.020142 2747.0 176.023148 2605.0 196.016388 2680.0 233.4048 2537.0 241.003754 106998.0 392.06665 2272499.0 394.083923 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111648 PEPMASS=402.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCRIS 2382 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1Cc2c(Cl)cc(C(O)=NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15?/m1/s1 INCHIAUX=RWQKHEORZBHNRI-INHVJJQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111648 SCANS=9214 51.44931 2511.0 70.323807 2373.0 73.972527 3302.0 77.284767 3168.0 82.419083 3731.0 92.399971 4335.0 94.340012 2770.0 123.001282 3015.0 147.04393 3116.0 164.071701 12094.0 166.990555 285437.0 169.042648 6290.0 175.041016 9991.0 209.996094 4946.0 211.016815 428931.0 222.860992 2680.0 224.024124 5575.0 231.05336 12356.0 239.011765 26200.0 241.027191 15068.0 249.019989 17082.0 254.022522 81368.0 266.023773 4207.0 267.030121 3423.0 270.069519 22898.0 278.11795 9484.0 296.084137 4656.0 304.098175 19008.0 314.059113 97562.0 314.095978 12143.0 322.10965 19206.0 340.074646 18058.0 351.377441 2832.0 358.085175 919818.0 402.075012 1848980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111649 PEPMASS=404.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCRIS 2382 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1Cc2c(Cl)cc(C(O)=NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15?/m1/s1 INCHIAUX=RWQKHEORZBHNRI-INHVJJQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111649 SCANS=9215 50.300621 2864.0 51.350891 2981.0 52.214291 3125.0 59.027061 2997.0 60.53735 2782.0 71.394493 2873.0 76.315872 3123.0 84.869568 3217.0 95.231651 3100.0 103.053703 14450.0 120.080727 346055.0 131.048508 13316.0 149.058884 5138.0 193.004456 40995.0 211.015411 69917.0 220.999588 82051.0 239.010193 2133487.0 257.020782 2942144.0 258.090363 5285.0 327.917511 3697.0 341.056854 475917.0 356.334869 4454.0 358.083435 2456480.0 377.26532 3532.0 386.078247 242378.0 404.088776 1433163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111650 PEPMASS=426.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCRIS 2382 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1Cc2c(Cl)cc(C(O)=NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15?/m1/s1 INCHIAUX=RWQKHEORZBHNRI-INHVJJQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111650 SCANS=9216 74.602943 2766.0 88.901672 2867.0 104.289978 3339.0 120.080162 3733.0 124.351013 3470.0 142.062515 4774.0 166.085754 6102.0 210.71817 4901.0 210.737823 4058.0 260.992188 2679892.0 268.986664 5048.0 269.487335 3805.0 269.989441 3913.0 278.967987 5925.0 279.002747 163673.0 302.016052 3267.0 336.494812 3234.0 385.733704 3593.0 408.060089 3208.0 426.07074 3085814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111651 PEPMASS=303.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+/-)-Taxifolin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H INCHIAUX=CXQWRCVTCMQVQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111651 SCANS=9217 57.034019 11870.0 66.571503 2410.0 67.750793 2394.0 73.950653 3327.0 83.013428 15909.0 91.215088 2469.0 92.375153 3363.0 95.013184 3327.0 104.282806 3131.0 109.029198 10225.0 117.706177 2646.0 121.030037 2497.0 123.045029 4881.0 125.024353 625710.0 137.024399 6372.0 139.040237 2784.0 149.024475 20761.0 150.03215 10932.0 151.003586 42692.0 151.040039 34118.0 152.011459 12468.0 153.019333 47837.0 157.969452 3013.0 161.025223 3937.0 166.924408 10054.0 174.032257 4870.0 175.039948 81426.0 177.019287 225487.0 178.998535 101178.0 181.013885 15253.0 188.047287 4921.0 189.055344 15524.0 193.050598 17198.0 193.811768 2792.0 199.040054 47760.0 201.019257 12576.0 213.055496 5167.0 215.071045 4764.0 216.042007 5520.0 217.028702 3746.0 217.050735 71993.0 225.653381 2653.0 231.065872 10293.0 235.061951 3911.0 241.050476 66163.0 243.029327 11514.0 257.04483 10171.0 259.061127 70381.0 270.978973 2919.0 275.056519 80458.0 285.040527 1091282.0 303.051025 310124.0 303.081207 5122.0 332.247284 2742.0 468.136627 2716.0 477.196381 2814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111652 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+/-)-Taxifolin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H INCHIAUX=CXQWRCVTCMQVQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111652 SCANS=9218 67.259644 2745.0 69.121063 3109.0 73.937447 3900.0 92.355179 2862.0 95.049133 6711.0 104.261917 3374.0 104.99086 3246.0 111.043747 30070.0 115.858398 2956.0 121.028458 5388.0 123.043877 481625.0 127.039177 16568.0 133.028229 6848.0 135.043884 6938.0 137.023346 4856.0 139.038681 39750.0 149.023209 582441.0 150.03064 14833.0 151.039062 35377.0 153.018097 1168080.0 161.0233 60511.0 167.033737 117362.0 171.029587 4000.0 175.039093 3382.0 179.033722 81281.0 185.059616 17343.0 195.028549 395124.0 198.780609 3110.0 203.033585 17143.0 213.054123 50937.0 217.048691 5549.0 218.598236 2731.0 231.064774 512700.0 232.573883 2957.0 241.048645 51397.0 245.045837 4800.0 258.052521 16083.0 259.059692 1338534.0 269.042572 5137.0 273.038391 4037.0 287.054382 577118.0 305.06488 764743.0 305.148987 20489.0 325.650085 3227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111653 PEPMASS=607.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+/-)-Taxifolin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H INCHIAUX=CXQWRCVTCMQVQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111653 SCANS=9219 55.82972 2642.0 64.298447 2513.0 66.742531 2587.0 92.377457 3032.0 97.834038 2857.0 98.810417 2565.0 125.024353 60502.0 147.513031 2557.0 151.003708 4647.0 153.01976 5473.0 164.650253 3001.0 175.039108 12094.0 177.019836 20192.0 178.998703 15947.0 217.051376 11831.0 222.864883 2713.0 232.350479 2979.0 241.051468 5513.0 259.061188 3908.0 275.054901 5538.0 285.040863 106299.0 285.073425 3984.0 303.051178 287414.0 305.054321 2879.0 371.262451 3140.0 560.934692 2887.0 583.395081 3103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111654 PEPMASS=380.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZAPFVRABLRKGNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111654 SCANS=9220 50.852219 2700.0 58.10762 2297.0 67.699043 2617.0 73.81543 2737.0 75.233833 2546.0 80.541512 2617.0 92.050438 3561.0 92.38324 3927.0 110.041 30671.0 116.050163 13544.0 128.050491 45859.0 130.056488 4203.0 130.066315 60123.0 132.045364 6486.0 142.065552 3354.0 142.460938 2602.0 144.045364 36810.0 156.069138 15339.0 157.077301 5488.0 158.048218 42497.0 158.061188 84761.0 160.040268 57260.0 174.05545 3959.0 174.955688 10204.0 175.959702 2851.0 176.071701 39645.0 183.092911 3583.0 184.040604 30287.0 197.108459 17217.0 199.123978 180957.0 201.103165 64278.0 202.051056 40089.0 212.20929 3686.0 212.881546 3181.0 213.103302 112891.0 215.119614 23355.0 229.098007 98605.0 243.113434 58598.0 245.092941 57615.0 247.087738 14563.0 269.093353 81820.0 275.079132 20655.0 275.109283 49176.0 287.102875 2948.0 293.093842 3291.0 294.84375 2535.0 295.088623 231913.0 332.141785 3502.0 360.135773 54535.0 366.548615 3985.0 380.141479 1214830.0 403.869659 2991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111655 PEPMASS=426.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZAPFVRABLRKGNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111655 SCANS=9221 52.146549 2591.0 60.548111 2938.0 66.748672 2608.0 66.752647 2597.0 70.310181 2432.0 70.918121 2414.0 82.410744 3107.0 92.388329 3031.0 109.99604 2392.0 110.041092 6020.0 128.050934 5340.0 130.065979 13064.0 132.046097 3923.0 136.232193 2912.0 144.045563 11307.0 158.048401 8681.0 158.061386 16708.0 160.040131 12208.0 176.07222 11121.0 184.040314 9916.0 197.108398 3170.0 199.123932 59167.0 201.103882 9142.0 202.051315 10084.0 213.103043 39596.0 215.117813 9990.0 225.102234 3074.0 229.098755 22382.0 243.114243 12364.0 245.093521 5668.0 247.08931 2954.0 269.091949 21126.0 275.079987 5500.0 295.089233 40317.0 315.426483 2608.0 360.138123 5032.0 360.327515 2422.0 380.141571 635220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111656 PEPMASS=404.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZAPFVRABLRKGNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111656 SCANS=9222 54.489521 2902.0 56.464359 3153.0 64.228127 3557.0 65.83754 2737.0 104.27877 4077.0 135.711014 3065.0 136.199295 4034.0 154.563721 3036.0 212.957352 3298.0 271.10791 4366.0 362.128174 3677.0 386.126709 45182.0 392.59494 4061.0 404.137451 5529880.0 422.151855 4500.0 426.11972 5525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111657 PEPMASS=382.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZAPFVRABLRKGNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111657 SCANS=9223 52.748501 2665.0 71.43631 2301.0 76.14827 2140.0 77.050362 2424.0 87.178726 2387.0 92.371201 3228.0 119.53801 2361.0 125.705994 2438.0 130.065033 34283.0 136.596344 2381.0 144.045029 3042.0 146.059952 39255.0 158.059921 64162.0 186.05426 3944.0 201.06575 11066.0 210.950455 4123.0 215.118347 5096.0 226.143051 2909.0 231.112839 71042.0 243.112534 318018.0 271.107269 983431.0 284.139374 5996.0 350.194824 24402.0 382.22052 97322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111658 PEPMASS=399.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydrop yrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C16H19BrN2O5/c1-5-24-15(21)12-8(2)19(3)16(22)18-13(12)9-6-10(17)14(20)11(7-9)23-4/h6-7,13,20H,5H2,1-4H3,(H,18,22) INCHIAUX=XEGCSRPOSDOXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111658 SCANS=9224 56.050011 1118305.0 56.362499 2984.0 66.740433 2712.0 66.810272 2947.0 70.43364 2656.0 74.06031 3353.0 75.055634 83770.0 76.746117 2730.0 82.02887 4012.0 96.044502 2999.0 98.060127 56961.0 124.051376 24199.0 142.086487 14193.0 142.193329 2860.0 144.101349 7311.0 151.05011 44198.0 169.060715 76125.0 169.075806 3573.0 174.067062 24131.0 176.046997 18194.0 189.07869 6302.0 197.091934 341257.0 201.055099 5972.0 202.063873 11328.0 202.099304 3433.0 203.093414 7252.0 214.97023 25496.0 216.065567 13040.0 217.073303 16490.0 218.057663 18509.0 230.082291 3620.0 230.965149 57239.0 231.088058 28477.0 246.089386 15128.0 252.985489 49497.0 254.964859 77275.0 255.960068 20587.0 258.996429 79333.0 267.996552 77384.0 277.980865 6615.0 278.964813 208133.0 280.980896 7594.0 282.01239 42957.0 295.991791 59471.0 296.975159 106012.0 310.006805 414781.0 325.006561 250662.0 328.018219 15446.0 342.03186 38021.0 353.011353 21020.0 356.048706 1442689.0 399.054657 2265172.0 417.069427 3945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111659 PEPMASS=797.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydrop yrimidine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C16H19BrN2O5/c1-5-24-15(21)12-8(2)19(3)16(22)18-13(12)9-6-10(17)14(20)11(7-9)23-4/h6-7,13,20H,5H2,1-4H3,(H,18,22) INCHIAUX=XEGCSRPOSDOXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111659 SCANS=9225 132.221909 3496.0 142.049591 25353.0 144.101852 264367.0 151.050034 7597.0 154.315369 4010.0 169.061035 6648.0 170.080734 51088.0 185.380859 3221.0 197.092102 51124.0 252.985199 4656.0 254.964691 4886.0 255.960098 322626.0 258.996094 22761.0 267.995026 6175.0 278.964783 30612.0 295.989624 4034.0 296.976227 17162.0 310.006714 82856.0 325.006256 27873.0 350.250183 3774.0 353.011536 5678.0 356.04895 133495.0 399.054779 1733275.0 440.081909 15843.0 456.761536 3629.0 484.734589 3851.0 1453.838379 4347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111660 PEPMASS=397.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydrop yrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C16H19BrN2O5/c1-5-24-15(21)12-8(2)19(3)16(22)18-13(12)9-6-10(17)14(20)11(7-9)23-4/h6-7,13,20H,5H2,1-4H3,(H,18,22) INCHIAUX=XEGCSRPOSDOXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111660 SCANS=9226 68.958389 2871.0 76.548698 2814.0 78.918579 257591.0 80.631317 2633.0 90.93351 5340.0 104.296371 3201.0 154.006805 2416.0 157.988678 3411.0 185.932663 3558.0 192.929321 12399.0 212.941208 2652.0 225.954239 3090.0 227.966827 14319.0 260.917664 2882.0 307.99408 3274.0 312.855682 2686.0 338.002869 3062.0 338.964752 5318.0 339.011322 165522.0 354.034698 715437.0 397.040924 272485.0 397.086975 2888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111661 PEPMASS=398.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19F2N3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=GZAGPTKCDQNILD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111661 SCANS=9227 54.63797 2799.0 55.826809 2698.0 58.932861 2403.0 59.013371 4462.0 59.991241 3225.0 62.842491 2523.0 66.750221 3489.0 80.04998 2839.0 84.792473 2815.0 88.145409 3043.0 92.050423 4414.0 116.050278 6154.0 128.03186 40932.0 128.050232 53497.0 130.066269 66875.0 132.045441 4066.0 140.050461 6471.0 142.066711 5722.0 144.045288 51858.0 156.069244 14254.0 157.07666 15118.0 158.048141 48769.0 158.061249 82073.0 160.040329 46776.0 160.07663 3665.0 166.543015 2746.0 169.040497 3529.0 172.040634 12578.0 174.056503 3437.0 176.071701 46177.0 183.092422 3436.0 184.039871 38682.0 197.108292 15647.0 199.123978 156092.0 201.103287 47518.0 202.050476 34928.0 213.103302 108092.0 213.126099 3711.0 215.117523 21183.0 229.07254 3422.0 229.097794 105828.0 231.11615 3946.0 243.113724 57587.0 245.092361 41904.0 245.11705 3488.0 261.144409 2941.0 265.078369 65633.0 269.092865 86349.0 275.067291 5524.0 275.103638 51517.0 293.073151 224686.0 311.083466 6640.0 313.079376 140956.0 313.121307 4893.0 337.061127 6702.0 350.131165 45114.0 360.114197 3369.0 377.119293 3795.0 378.068939 4843.0 378.126007 355353.0 398.132141 1428971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111662 PEPMASS=444.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19F2N3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=GZAGPTKCDQNILD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111662 SCANS=9228 50.916969 2550.0 51.081791 2624.0 52.482681 2505.0 52.899899 2507.0 65.666351 2856.0 70.897629 2578.0 92.393082 3435.0 104.30175 2949.0 128.031937 20027.0 128.050171 5316.0 130.066208 20042.0 144.045715 12668.0 157.076523 2866.0 158.048645 6992.0 158.061142 30319.0 160.03978 4448.0 176.071869 17215.0 184.04039 15623.0 185.429184 3105.0 188.993912 2479.0 197.108337 3678.0 199.104614 4264.0 199.124252 85415.0 201.103485 10927.0 202.051056 13675.0 208.337524 5583.0 208.358246 8691.0 213.103378 46572.0 215.119354 13622.0 229.098785 40639.0 243.11322 21050.0 245.093842 4110.0 265.077576 21183.0 269.092865 27811.0 275.103851 6570.0 293.073364 85082.0 311.082672 3787.0 313.079529 28594.0 350.130707 21629.0 378.126129 105312.0 398.132385 1186626.0 415.869324 3255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111663 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19F2N3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=GZAGPTKCDQNILD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111663 SCANS=9229 59.841789 3262.0 70.065582 2936.0 108.659943 2655.0 118.650352 2936.0 118.692436 3097.0 128.049484 3505.0 129.058105 3044.0 130.064987 74457.0 130.075119 4678.0 144.044342 6588.0 146.059906 72926.0 157.075531 4693.0 158.059875 117963.0 165.327682 2580.0 173.070572 4154.0 186.054703 9602.0 201.065735 21517.0 215.117706 14984.0 231.112549 160910.0 243.112411 621950.0 271.107147 2054510.0 284.138611 18201.0 318.671021 2709.0 324.377319 3048.0 406.677216 2786.0 424.331635 2754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111664 PEPMASS=422.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19F2N3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=GZAGPTKCDQNILD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111664 SCANS=9230 65.772507 3317.0 89.071533 2718.0 136.203979 3982.0 157.958282 3686.0 158.06044 3445.0 162.172806 3639.0 193.422577 2966.0 210.593201 4708.0 243.113419 4724.0 271.108704 5928.0 279.876465 2940.0 382.137695 4438.0 404.120087 22042.0 422.127777 5639106.0 440.132874 4956.0 444.111694 6237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111665 PEPMASS=422.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ILFXTFOFBZONOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111665 SCANS=9231 50.654541 2926.0 51.402531 2838.0 69.136108 2830.0 102.194992 3567.0 118.641777 3425.0 157.960892 3493.0 212.081696 78744.0 213.090195 34794.0 216.060181 4385.0 230.038254 58006.0 238.083801 5699.0 244.053528 591622.0 257.048676 170427.0 262.064056 46108.0 271.064423 1977532.0 299.059326 7229226.0 300.396667 3687.0 395.351593 4402.0 404.116608 5683.0 422.127838 592446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111666 PEPMASS=420.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ILFXTFOFBZONOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111666 SCANS=9232 53.686729 2643.0 54.76284 2616.0 57.975189 6573.0 65.014053 30696.0 65.998154 29613.0 68.013573 4587.0 82.400391 3122.0 92.025253 48679.0 104.289398 3667.0 106.742897 2907.0 110.253708 2844.0 125.027077 2752.0 155.061493 354046.0 160.993652 3360.0 179.004135 14370.0 194.028183 75719.0 197.058777 3988.0 197.708755 2917.0 198.066818 14637.0 209.895538 5095.0 225.078262 1123692.0 237.076752 3793.0 241.072922 6036.0 255.034622 22312.0 256.04248 391479.0 257.049957 82546.0 269.050323 23445.0 271.065796 291258.0 297.044556 59244.0 331.108032 43342.0 346.130829 370541.0 346.169617 6193.0 420.113708 1106680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111667 PEPMASS=444.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ILFXTFOFBZONOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111667 SCANS=9233 68.87709 3064.0 82.39109 3364.0 104.275787 3475.0 106.212532 3541.0 133.583542 3072.0 136.196213 3708.0 171.027252 50402.0 202.998901 4128.0 218.024368 18976.0 237.086197 4279.0 249.074234 51763.0 261.074249 13121.0 262.078766 3367.0 279.030701 143971.0 280.038361 160803.0 289.069885 15673.0 292.039185 4211.0 293.045959 50342.0 294.053955 193726.0 321.041016 125340.0 429.083313 7094.0 441.700867 5930.0 444.109375 7240061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111668 PEPMASS=841.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ILFXTFOFBZONOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111668 SCANS=9234 72.068413 3627.0 78.325798 3359.0 104.290131 5314.0 115.73941 3340.0 145.759293 3268.0 155.061905 7967.0 225.078339 42558.0 225.792786 3764.0 256.043274 6540.0 271.064484 6379.0 346.131348 11753.0 420.113464 119893.0 433.144897 3610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111669 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111669 SCANS=9235 56.207859 54430.0 64.2444 60055.0 76.005898 55899.0 90.403236 60272.0 104.698357 64242.0 130.065399 43717088.0 131.069443 74164.0 148.075058 100566.0 157.957031 57827.0 161.048019 58167.0 171.092194 266180.0 176.070816 6910760.0 185.378738 70429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111670 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111670 SCANS=9236 62.51223 49484.0 76.271606 51199.0 92.355232 49968.0 130.065292 42523836.0 176.070572 6543423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111671 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111671 SCANS=9237 63.786079 2890.0 72.539787 2425.0 75.254883 2783.0 77.039124 3707.0 92.40905 3182.0 97.007957 3617.0 103.05407 3836.0 105.736511 2544.0 106.991623 10044.0 106.999222 2568.0 125.002693 33323.0 130.064987 4563678.0 131.06868 13698.0 148.076813 3515.0 157.486572 2718.0 158.001556 4593.0 163.862213 2805.0 171.091721 3370.0 176.070297 639490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111672 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111672 SCANS=9238 61.862129 15809.0 71.575996 15904.0 79.22435 16032.0 116.572662 15706.0 130.065186 15604961.0 131.068542 29538.0 157.987732 20841.0 176.07045 2421587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111673 PEPMASS=218.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-methyl-1,3-dioxobenzo[c]azolin-2-yl)acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O INCHI=InChI=1S/C11H9NO4/c1-6-2-3-7-8(4-6)11(16)12(10(7)15)5-9(13)14/h2-4H,5H2,1H3,(H,13,14) INCHIAUX=KKSJTNGNALMJSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111673 SCANS=9239 61.5746 1848.0 77.067551 2284.0 79.22805 2230.0 81.363892 2102.0 91.073181 2031.0 99.926117 4268.0 116.050568 58427.0 119.04995 3491.0 120.209991 2291.0 127.870354 3389.0 146.061157 65967.0 147.045029 31134.0 159.859863 52013.0 159.873367 2977.0 160.040314 74653.0 161.024338 4893.0 173.048187 9414.0 174.056168 1094437.0 176.03537 2894.0 178.051117 170805.0 192.066391 3739.0 200.84967 2667.0 217.855301 2670.0 218.046265 35199.0 218.986176 5337.0 263.613953 2308.0 290.511353 2378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111674 PEPMASS=220.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-methyl-1,3-dioxobenzo[c]azolin-2-yl)acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O INCHI=InChI=1S/C11H9NO4/c1-6-2-3-7-8(4-6)11(16)12(10(7)15)5-9(13)14/h2-4H,5H2,1H3,(H,13,14) INCHIAUX=KKSJTNGNALMJSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111674 SCANS=9240 65.133141 1875.0 69.517487 2236.0 92.381447 2308.0 120.173431 2418.0 136.670593 2074.0 151.389023 2075.0 174.05484 845948.0 179.507462 2101.0 202.050247 3889.0 217.595367 2326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111675 PEPMASS=389.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran- 3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H16N2O8/c1-2-26-18(23)14-13(10-5-3-4-6-11(10)20(24)25)16-15(28-17(14)19)12(22)7-9(8-21)27-16/h3-7,13,21H,2,8,19H2,1H3 INCHIAUX=CYOYVDVFHOPVJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111675 SCANS=9241 51.951031 2727.0 55.018829 4993.0 59.4977 3096.0 67.018333 36384.0 73.939453 2905.0 83.013618 13902.0 85.029243 6601.0 92.050163 3019.0 97.029114 2785.0 101.023247 40043.0 113.02327 3776.0 114.034569 6418.0 116.050217 12337.0 118.06633 3721.0 120.044456 54318.0 128.050278 6389.0 130.029373 16443.0 130.066391 4089.0 132.044647 35269.0 133.052948 11625.0 134.060028 4795.0 135.055618 7404.0 136.039261 58480.0 141.018402 23476.0 141.045029 3483.0 142.065628 4456.0 143.035156 3948.0 143.060287 32290.0 144.044342 21935.0 146.024689 6592.0 146.06105 14530.0 147.056061 6094.0 148.039993 6103.0 154.065735 11391.0 155.06189 3250.0 156.044601 5241.0 157.0401 6282.0 157.946548 3684.0 158.047592 3876.0 158.060791 5276.0 159.030899 15899.0 159.054916 39343.0 160.039215 52780.0 161.035095 10849.0 161.048492 5270.0 161.07106 4955.0 162.055313 5957.0 163.051025 14849.0 164.071548 6842.0 164.997513 3006.0 169.03923 38747.0 169.077103 4457.0 170.060791 18403.0 171.055115 32320.0 172.040558 16901.0 174.054443 3277.0 176.034302 4259.0 177.042862 14274.0 179.061493 4829.0 185.033401 31228.0 186.056091 5876.0 187.050049 41469.0 188.033844 23971.0 189.067139 4632.0 190.051956 4751.0 197.034103 43614.0 197.071594 11285.0 198.055954 15643.0 198.077087 5802.0 199.04953 24991.0 200.034973 5427.0 200.072968 3577.0 201.042557 4306.0 202.052292 4679.0 203.04599 19462.0 204.029694 14933.0 205.060989 4244.0 212.034729 5250.0 214.049667 22386.0 215.044571 37843.0 216.029663 4409.0 217.060059 4639.0 219.077011 3975.0 225.028763 3538.0 225.067413 4715.0 226.05011 15670.0 227.044769 4167.0 228.06517 14595.0 229.024826 3937.0 230.057526 13733.0 231.041092 4251.0 232.060272 68333.0 235.050858 16307.0 236.057648 81700.0 238.049057 4249.0 242.044586 4894.0 243.040756 73555.0 243.076584 20601.0 244.061829 36286.0 251.057785 5283.0 253.060364 144650.0 254.041901 33925.0 255.052628 13108.0 256.060333 23838.0 260.054718 44412.0 261.051514 4868.0 264.052582 300387.0 268.050262 13302.0 269.054535 10549.0 270.55249 3234.0 271.037781 3743.0 271.071472 12162.0 272.05188 20941.0 272.083191 3963.0 273.063202 3696.0 280.047363 26801.0 281.055237 208032.0 282.064758 89243.0 283.046875 116793.0 283.078796 4501.0 285.048676 5810.0 289.081421 13061.0 292.085205 3497.0 297.050079 16322.0 298.058472 105804.0 299.066559 613121.0 300.048584 51779.0 300.081451 5153.0 309.087372 11321.0 310.0961 23520.0 311.080475 5310.0 313.045593 4656.0 315.060425 7069.0 316.071167 25779.0 325.044525 160868.0 325.087677 6086.0 326.053558 20287.0 327.097046 36470.0 328.082001 4951.0 329.08728 5935.0 343.055695 107343.0 343.096832 4470.0 344.037964 15766.0 344.076416 11417.0 346.091553 20330.0 371.086761 355568.0 372.073212 13824.0 389.09729 1236054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111676 PEPMASS=411.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran- 3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H16N2O8/c1-2-26-18(23)14-13(10-5-3-4-6-11(10)20(24)25)16-15(28-17(14)19)12(22)7-9(8-21)27-16/h3-7,13,21H,2,8,19H2,1H3 INCHIAUX=CYOYVDVFHOPVJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111676 SCANS=9242 52.00042 2857.0 56.77681 2475.0 56.965111 3347.0 61.256931 2538.0 66.731659 2943.0 75.774933 2906.0 83.244148 2738.0 84.959801 33918.0 99.522926 2743.0 104.263237 3370.0 118.63105 2843.0 120.07457 2743.0 123.004982 2751.0 135.603943 3185.0 187.038147 4355.0 200.318283 3216.0 214.580688 3143.0 238.049698 3697.0 265.026398 13477.0 266.029449 14686.0 304.044434 29111.0 308.040955 6786.0 317.080261 19170.0 321.047913 9851.0 335.090271 16872.0 345.075439 19393.0 347.024994 5212.0 351.070465 16050.0 365.037476 357927.0 368.072113 3075.0 376.063873 3861.0 393.068573 4312.0 394.076874 50671.0 411.079346 3162999.0 429.106781 68968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111677 PEPMASS=387.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran- 3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H16N2O8/c1-2-26-18(23)14-13(10-5-3-4-6-11(10)20(24)25)16-15(28-17(14)19)12(22)7-9(8-21)27-16/h3-7,13,21H,2,8,19H2,1H3 INCHIAUX=CYOYVDVFHOPVJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111677 SCANS=9243 65.998154 97703.0 66.001831 3602.0 67.456886 2400.0 72.454514 2488.0 99.008636 3460.0 104.012917 2441.0 107.064636 2459.0 112.040466 408939.0 124.199173 2700.0 136.194962 2609.0 141.019424 33705.0 161.035645 3527.0 180.792358 2745.0 196.041092 3765.0 198.056503 4301.0 205.885544 2706.0 211.761154 2648.0 212.036484 3177.0 223.053223 3430.0 242.046326 18775.0 254.046951 13726.0 269.059418 2752.0 280.025452 4006.0 297.051117 9033.0 298.034302 8703.0 340.082886 4102.0 344.077179 12693.0 369.076996 2814.0 386.984009 2586.0 387.082733 23758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111678 PEPMASS=492.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=BSPBio_001473 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C INCHI=InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22-,23+,24+,25+/m0/s1 INCHIAUX=JJSYXNQGLHBRRK-RGPFZKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111678 SCANS=9244 57.505539 3280.0 59.013321 8538.0 66.034531 1093944.0 66.87059 3782.0 73.029297 5240.0 73.327698 3281.0 81.022301 3635.0 82.404373 3578.0 85.065643 4998.0 87.008713 6680.0 87.044746 13944.0 99.081413 5172.0 110.024834 5271922.0 111.045021 21985.0 113.060722 5125.0 118.660156 5015.0 125.060829 27250.0 129.055557 8433.0 134.922516 3679.0 135.734772 3686.0 136.076431 4845.0 151.040115 20602.0 151.076294 23787.0 153.056046 5370.0 153.091995 14057.0 157.051041 8432.0 163.112961 18999.0 165.127914 5033.0 167.107803 6318.0 171.066513 4982.0 173.06102 7378.0 175.076767 6151.0 191.107681 4493.0 193.122787 8501.0 207.662125 25375.0 208.937012 4561.0 209.08139 5485.0 209.118744 4459.0 215.1073 4195.0 219.101471 12827.0 221.081131 6387.0 237.112793 27982.0 239.092239 6285.0 273.188141 4758.0 275.130493 4976.0 281.103485 4736.0 283.168945 5541.0 327.161682 15888.0 345.171478 27190.0 363.182739 23148.0 381.192017 2847103.0 474.211823 41631.0 492.224243 4406649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111679 PEPMASS=516.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BSPBio_001473 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C INCHI=InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22-,23+,24+,25+/m0/s1 INCHIAUX=JJSYXNQGLHBRRK-RGPFZKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111679 SCANS=9245 54.46368 3652.0 73.941887 4757.0 79.799667 3631.0 91.338951 3361.0 119.214043 3240.0 120.190582 3659.0 132.282394 3864.0 133.02565 4300.0 134.021271 5842.0 148.049652 18873.0 149.057175 16330.0 165.052307 6834.0 166.060715 6035.0 203.106796 3858.0 215.102829 4825.0 217.083389 3917.0 229.120697 6945.0 244.104828 3857.0 285.108124 5322.0 303.11969 4428.0 310.153656 3620.0 325.17688 32120.0 341.1716 15606.0 359.182495 7194.0 369.166626 142366.0 387.177368 377534.0 405.187042 104032.0 480.204102 3882.0 498.209106 191929.0 516.219849 9066658.0 534.230225 135276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111680 PEPMASS=528.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=BSPBio_001473 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C INCHI=InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22-,23+,24+,25+/m0/s1 INCHIAUX=JJSYXNQGLHBRRK-RGPFZKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111680 SCANS=9246 52.025181 2165.0 54.51186 2357.0 55.540409 2283.0 66.03463 19062.0 66.751503 2712.0 70.327141 2337.0 73.959084 2553.0 110.024673 151083.0 110.033203 6308.0 118.836769 2669.0 136.224716 3281.0 149.981613 2510.0 157.991745 3225.0 168.443649 2856.0 301.177429 2610.0 381.191132 69742.0 492.224182 255297.0 528.200378 4269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111681 PEPMASS=149.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-4-(methylthio)butyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(O)C(=O)O INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111681 SCANS=9247 57.034061 106388.0 57.150181 72024.0 79.95768 68695.0 81.670418 68376.0 88.643692 64023.0 93.46154 63682.0 101.024399 807529.0 104.284027 83785.0 108.098869 63124.0 149.027603 2349887.0 157.972687 66166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111682 PEPMASS=299.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-4-(methylthio)butyric acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(O)C(=O)O INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111682 SCANS=9248 82.397392 3453.0 143.266556 2417.0 149.027893 46242.0 188.411026 2299.0 207.012115 2212.0 210.006378 2115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111683 PEPMASS=511.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc(Br)c1O INCHI=InChI=1S/C25H23BrN2O3S/c1-2-31-21-13-15(10-16(26)25(21)30)24-23-19(27-17-6-3-4-7-18(17)28-24)11-14(12-20(23)29)22-8-5-9-32-22/h3-10,13-14,24,27-28,30H,2,11-12H2,1H3 INCHIAUX=IQQYFMUEUBWVGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111683 SCANS=9249 85.009956 4428.0 112.981247 3410.0 125.77771 3813.0 133.075897 56306.0 136.994949 3805.0 137.005646 60976.0 151.184052 3682.0 157.075699 95084.0 170.346161 4077.0 183.091461 189661.0 185.070679 632299.0 189.110291 3379.0 197.070602 5112.0 198.078369 18833.0 211.086288 456365.0 212.343155 4680.0 213.232239 3871.0 227.06308 19610.0 238.884888 3862.0 253.078522 37303.0 261.100525 5652.0 267.09436 6768.0 268.980225 5496.0 269.07312 22206.0 277.078156 18358.0 293.072449 4272.0 294.076691 5000.0 295.089417 10001145.0 296.093048 4131.0 300.081665 3875.0 378.998962 17057.0 391.734283 3889.0 401.048309 5379.0 431.140381 7931.0 494.045166 4173.0 511.067749 3222451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111684 PEPMASS=509.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc(Br)c1O INCHI=InChI=1S/C25H23BrN2O3S/c1-2-31-21-13-15(10-16(26)25(21)30)24-23-19(27-17-6-3-4-7-18(17)28-24)11-14(12-20(23)29)22-8-5-9-32-22/h3-10,13-14,24,27-28,30H,2,11-12H2,1H3 INCHIAUX=IQQYFMUEUBWVGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111684 SCANS=9250 53.05571 2816.0 66.759727 3037.0 74.040733 2841.0 78.918518 738208.0 80.916283 35031.0 82.422363 3399.0 82.995644 29308.0 131.061432 29406.0 170.247284 3019.0 170.861282 2748.0 173.203827 2700.0 174.956055 20325.0 183.056168 23339.0 185.932037 17085.0 186.939896 44065.0 209.070526 4219.0 211.947403 49999.0 212.955185 27113.0 214.971191 5002.0 220.699814 3304.0 222.565857 2842.0 239.062912 6095.0 240.987 31501.0 248.058487 4114.0 261.069458 4429.0 262.075897 4434.0 276.05188 4241.0 280.067566 5847.0 281.073914 11188.0 290.068939 2809.0 293.074799 22008.0 298.079041 4058.0 304.914551 24584.0 348.95343 17143.0 372.092712 16727.0 373.101105 3818.0 378.000977 16964.0 381.069702 12102.0 382.076752 15630.0 383.085907 4272.0 399.078156 6511.0 400.086853 12479.0 401.097229 5606.0 407.03949 66938.0 411.116211 21950.0 429.021637 5253.0 429.126556 5308.0 440.892975 2918.0 462.003967 11672.0 479.997711 11434.0 491.042786 72492.0 502.115967 3147.0 508.02417 3471.0 509.053131 1656976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111685 PEPMASS=533.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc(Br)c1O INCHI=InChI=1S/C25H23BrN2O3S/c1-2-31-21-13-15(10-16(26)25(21)30)24-23-19(27-17-6-3-4-7-18(17)28-24)11-14(12-20(23)29)22-8-5-9-32-22/h3-10,13-14,24,27-28,30H,2,11-12H2,1H3 INCHIAUX=IQQYFMUEUBWVGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111685 SCANS=9251 73.960777 3568.0 75.836906 3019.0 92.38723 2985.0 98.241829 2820.0 99.226593 2844.0 110.757149 2936.0 481.704285 3527.0 533.049927 2027057.0 551.058899 14256.0 574.077271 63973.0 819.277283 3574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111686 PEPMASS=555.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc(Br)c1O INCHI=InChI=1S/C25H23BrN2O3S/c1-2-31-21-13-15(10-16(26)25(21)30)24-23-19(27-17-6-3-4-7-18(17)28-24)11-14(12-20(23)29)22-8-5-9-32-22/h3-10,13-14,24,27-28,30H,2,11-12H2,1H3 INCHIAUX=IQQYFMUEUBWVGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111686 SCANS=9252 78.918488 10031.0 92.400383 3017.0 97.676857 2740.0 101.459633 2437.0 104.312653 3440.0 172.233658 3306.0 208.085526 12383.0 509.054108 75613.0 554.977112 3485.0 729.944763 3383.0 1014.855957 3040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111687 PEPMASS=424.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chloro-4-methylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)c(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-14-8-9-16(12-20(14)25)26-15(2)22(24(28)30-11-10-29-3)19-13-21(27)17-6-4-5-7-18(17)23(19)26/h4-9,12-13,27H,10-11H2,1-3H3 INCHIAUX=MFRFBIVUFSNZPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111687 SCANS=9253 76.599777 2370.0 82.348557 2643.0 83.137222 2376.0 92.37204 2634.0 126.297729 2809.0 206.594604 3091.0 213.960159 2425.0 285.1138 6279.0 313.107422 15348.0 320.082031 9953.0 333.053894 25603.0 348.077759 1928058.0 350.074615 4935.0 378.072632 2866.0 392.106262 3057.0 424.129456 68505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111688 PEPMASS=446.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chloro-4-methylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)c(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-14-8-9-16(12-20(14)25)26-15(2)22(24(28)30-11-10-29-3)19-13-21(27)17-6-4-5-7-18(17)23(19)26/h4-9,12-13,27H,10-11H2,1-3H3 INCHIAUX=MFRFBIVUFSNZPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111688 SCANS=9254 53.501518 2467.0 60.538971 2804.0 68.195099 2577.0 73.953148 2724.0 76.890617 2766.0 79.769173 2286.0 104.285698 3371.0 120.919197 2402.0 136.206482 2554.0 143.464935 2672.0 149.023926 3797.0 177.05513 10569.0 237.03418 3593.0 300.08609 5858.0 342.095551 3938.0 388.074402 4882.0 400.141571 13349.0 413.083405 10273.0 428.135193 3400.0 446.111481 1610913.0 446.302399 24798.0 464.121033 17635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111689 PEPMASS=422.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chloro-4-methylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)c(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-14-8-9-16(12-20(14)25)26-15(2)22(24(28)30-11-10-29-3)19-13-21(27)17-6-4-5-7-18(17)23(19)26/h4-9,12-13,27H,10-11H2,1-3H3 INCHIAUX=MFRFBIVUFSNZPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111689 SCANS=9255 56.270309 2423.0 72.668999 2224.0 77.285049 2769.0 81.485527 2531.0 102.551376 2773.0 157.995056 2744.0 194.061844 3090.0 238.051682 3869.0 269.085083 12253.0 297.100525 101035.0 304.053772 14732.0 305.061859 15344.0 318.070953 3280.0 319.07724 31241.0 332.049713 3334.0 341.990509 2782.0 349.051636 13214.0 376.074768 14940.0 407.093323 217110.0 422.116669 852042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111690 PEPMASS=468.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chloro-4-methylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)c(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-14-8-9-16(12-20(14)25)26-15(2)22(24(28)30-11-10-29-3)19-13-21(27)17-6-4-5-7-18(17)23(19)26/h4-9,12-13,27H,10-11H2,1-3H3 INCHIAUX=MFRFBIVUFSNZPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111690 SCANS=9256 50.70657 2648.0 65.480652 2631.0 81.373192 2183.0 87.621033 2275.0 88.067619 2454.0 136.227982 2579.0 156.406189 2392.0 174.801208 2418.0 354.247406 2837.0 380.315521 2779.0 407.096375 2999.0 422.116028 17644.0 467.986664 3949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111691 PEPMASS=640.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(O)nc(N=C(O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43) INCHIAUX=RMQXDNUKLIDXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111691 SCANS=9257 68.003983 4518.0 71.650726 4109.0 90.855164 4511.0 112.769653 4349.0 152.056671 522606.0 153.040634 7796.0 165.06929 5564.0 166.316467 4951.0 180.058182 16446.0 183.080475 5723.0 195.08046 394864.0 204.08786 86613.0 210.066971 17067.0 215.085526 6332.0 222.098526 2087801.0 225.090866 205559.0 225.115112 8842.0 228.096069 5781.0 229.101242 6623.0 245.096069 20905.0 245.741745 4556.0 246.4505 4978.0 257.095062 6122.0 259.112732 4951.0 260.119293 18209.0 271.112457 44662.0 272.12027 28890.0 288.114441 160583.0 288.147491 7440.0 301.125763 6580.0 301.775055 6421.0 302.129486 7144.0 303.137787 18664174.0 304.506927 5427.0 443.805145 5396.0 466.216187 4631.0 640.275818 387157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111692 PEPMASS=638.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(O)nc(N=C(O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43) INCHIAUX=RMQXDNUKLIDXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111692 SCANS=9258 51.67218 3384.0 52.69783 3193.0 60.531052 4013.0 82.041023 7038.0 82.387131 4990.0 92.368103 5054.0 103.941513 3420.0 106.028503 5150.0 107.036293 62224.0 108.02034 48848.0 111.056099 12806.0 118.642433 3847.0 125.046867 7099.0 126.030617 28372.0 132.030884 4056.0 133.015594 286677.0 133.05217 5195.0 134.036346 17295.0 135.791672 3583.0 149.034714 31309.0 149.046341 4775.0 150.04213 1842358.0 162.030685 4884.0 164.05777 189937.0 176.057739 162842.0 186.042282 5759.0 188.046967 17001.0 190.073578 9184.0 204.052765 20167.0 211.257614 4720.0 220.084 280775.0 227.905075 4165.0 230.068527 17277.0 234.100311 14743.0 246.099823 17760.0 264.07254 14765.0 266.934174 5108.0 269.358032 3780.0 280.10556 14943.0 568.22052 826875.0 569.222961 4497.0 638.263 4008927.0 639.264526 32621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111693 PEPMASS=662.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(O)nc(N=C(O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43) INCHIAUX=RMQXDNUKLIDXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111693 SCANS=9259 50.023781 3692.0 69.803284 3478.0 75.333443 3429.0 94.020081 4297.0 100.296333 3608.0 104.255081 4209.0 120.351723 3702.0 136.17067 4681.0 137.326355 3752.0 174.039062 22803.0 195.079788 7387.0 236.18718 4711.0 244.080383 2890248.0 262.089966 5200.0 285.105835 4760.0 303.137665 784288.0 304.14032 5382.0 358.112244 33535.0 510.292969 4021.0 535.008728 3788.0 548.025269 3789.0 662.258118 3072625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111694 PEPMASS=684.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(O)nc(N=C(O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43) INCHIAUX=RMQXDNUKLIDXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111694 SCANS=9260 50.051479 2586.0 66.736801 4083.0 107.886223 2969.0 136.200272 4401.0 150.04187 10279.0 201.290573 2738.0 260.475922 2781.0 280.116821 2770.0 638.262634 38878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111695 PEPMASS=422.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-11-23-22(28)18-13-21(27)25(19-10-5-4-9-17(18)19)14-20(26)24-16-8-6-7-15(2)12-16/h4-10,12-13H,3,11,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=SOMKWGOZQFRRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111695 SCANS=9261 50.495209 2162.0 59.94648 2253.0 60.66391 2451.0 72.283653 2279.0 94.847 2932.0 104.291672 3123.0 106.065193 4296.0 130.066193 3138.0 144.045288 16439.0 146.607391 2500.0 158.060745 4728.0 160.039688 3125.0 184.041061 3204.0 199.123672 18008.0 213.103119 9597.0 229.098938 8900.0 243.11377 4611.0 245.093567 3300.0 285.926056 2713.0 291.114258 17092.0 376.166595 234058.0 422.170258 2488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111696 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-11-23-22(28)18-13-21(27)25(19-10-5-4-9-17(18)19)14-20(26)24-16-8-6-7-15(2)12-16/h4-10,12-13H,3,11,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=SOMKWGOZQFRRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111696 SCANS=9262 59.013409 4154.0 61.36343 3174.0 75.656738 2679.0 77.332176 2944.0 77.962288 2679.0 78.409187 2354.0 82.404388 2514.0 92.050667 3080.0 92.383018 3866.0 100.076851 2533.0 104.290092 2994.0 106.066116 46192.0 115.05513 4261.0 116.050583 12701.0 128.050598 23686.0 130.065903 39170.0 132.045303 26286.0 144.045395 129015.0 144.080994 3293.0 146.061249 23112.0 156.06926 13832.0 157.076981 4896.0 158.047897 34648.0 158.061234 63754.0 160.040558 101567.0 161.779495 2951.0 176.071747 32953.0 184.022537 4733.0 184.040298 65011.0 185.106796 3791.0 185.404541 2888.0 189.024414 11004.0 190.02562 4230.0 197.10817 13302.0 199.124191 176898.0 200.436356 2896.0 201.103378 70436.0 202.050461 23548.0 213.103561 117696.0 215.119293 27268.0 225.101822 2895.0 229.098129 100658.0 231.11441 3860.0 243.113571 60526.0 245.092102 73145.0 269.092957 64357.0 275.103485 78767.0 287.103394 4152.0 291.114014 341760.0 302.122711 4294.0 305.129028 4674.0 376.110413 62189.0 376.166412 1016497.0 419.562469 3044.0 476.611298 3180.0 499.5466 3362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111697 PEPMASS=400.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-11-23-22(28)18-13-21(27)25(19-10-5-4-9-17(18)19)14-20(26)24-16-8-6-7-15(2)12-16/h4-10,12-13H,3,11,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=SOMKWGOZQFRRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111697 SCANS=9263 55.723751 2892.0 64.45948 2635.0 80.168709 3397.0 107.620308 3157.0 136.909302 3028.0 176.906799 2875.0 185.153244 2832.0 238.663467 2987.0 243.113281 4298.0 271.107178 4629.0 293.088898 3600.0 382.152313 29237.0 390.886536 2983.0 400.162628 4399632.0 418.173035 4449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111698 PEPMASS=378.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-11-23-22(28)18-13-21(27)25(19-10-5-4-9-17(18)19)14-20(26)24-16-8-6-7-15(2)12-16/h4-10,12-13H,3,11,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=SOMKWGOZQFRRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111698 SCANS=9264 53.809299 2353.0 59.14436 2132.0 64.971947 2250.0 70.401909 2246.0 73.380028 2326.0 82.398109 3104.0 82.558594 2249.0 92.374397 3381.0 106.776489 2326.0 118.650177 2534.0 130.06514 27011.0 144.044922 2515.0 146.060059 22504.0 158.059738 41081.0 166.114059 2371.0 186.054626 3882.0 201.065033 4169.0 215.117447 10404.0 231.112534 44667.0 243.112427 259289.0 271.107178 803754.0 284.138611 9659.0 303.919434 2755.0 378.196381 3547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111699 PEPMASS=516.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(2,6-dichlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)et hyl]indolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H23Cl2NO6/c1-33-22-11-15(12-23(34-2)24(22)35-3)21(30)13-26(32)17-7-4-5-10-20(17)29(25(26)31)14-16-18(27)8-6-9-19(16)28/h4-12,32H,13-14H2,1-3H3 INCHIAUX=XODNVPDPUWULBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111699 SCANS=9265 51.73848 2700.0 53.03899 4134.0 79.054359 16864.0 81.069847 6413.0 81.831093 2821.0 86.999741 2695.0 96.057114 4173.0 109.064598 12785.0 116.047028 2653.0 118.669762 4207.0 122.036293 4392.0 124.051712 18104.0 128.047028 10318.0 136.230469 3118.0 137.791611 2686.0 139.075012 44459.0 141.018509 13407.0 152.046204 51156.0 156.04097 22961.0 158.976028 86864.0 169.085648 4397.0 184.037338 4461.0 185.080383 6968.0 195.064957 3006464.0 196.06311 3136.0 211.096283 14964.0 306.006592 7357.0 330.006866 5531.0 352.116608 3805.0 470.087646 6097.0 498.085236 224818.0 516.093506 103224.0 516.168762 4684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111700 PEPMASS=538.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(2,6-dichlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)et hyl]indolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H23Cl2NO6/c1-33-22-11-15(12-23(34-2)24(22)35-3)21(30)13-26(32)17-7-4-5-10-20(17)29(25(26)31)14-16-18(27)8-6-9-19(16)28/h4-12,32H,13-14H2,1-3H3 INCHIAUX=XODNVPDPUWULBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111700 SCANS=9266 53.395569 2862.0 65.223427 3156.0 71.669243 3466.0 73.963577 3128.0 76.521309 3614.0 82.407784 3877.0 92.391693 5043.0 100.896011 3380.0 107.035973 3222.0 124.78009 3322.0 136.229614 5957.0 139.952713 3967.0 158.974686 5694.0 160.973465 13130.0 162.970291 4525.0 202.607117 2974.0 211.407516 3556.0 215.575195 3402.0 233.076965 33844.0 327.989349 3811506.0 329.529663 4414.0 346.000122 45211.0 369.015717 117348.0 369.063965 6459.0 433.023193 21561.0 442.032623 5461.0 523.056274 5551.0 534.863586 4863.0 538.078369 5099524.0 541.320862 4725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111701 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-8-16(9-7-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-10-4-14(2)5-11-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JGIBJERTZGFZMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111701 SCANS=9267 58.13237 2926.0 60.207069 2793.0 64.791191 3167.0 74.306931 3416.0 82.020653 3109.0 82.384483 3557.0 136.190338 4595.0 142.064117 3494.0 212.081177 65519.0 213.089447 26560.0 216.057068 3692.0 230.037964 48700.0 238.083908 4599.0 244.053375 521604.0 257.048676 164625.0 262.06369 35759.0 271.064148 1765674.0 299.059021 6509533.0 300.399872 5091.0 365.851746 3821.0 402.138336 18039.0 420.147705 748137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111702 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-8-16(9-7-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-10-4-14(2)5-11-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JGIBJERTZGFZMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111702 SCANS=9268 50.597172 2838.0 53.412849 2700.0 55.8456 2918.0 57.10173 3017.0 57.975182 20740.0 58.967819 2654.0 65.014076 34732.0 65.998192 35571.0 68.01384 7388.0 82.402512 3278.0 89.699371 2919.0 92.02533 68840.0 93.009293 5525.0 104.286987 3757.0 121.614479 3083.0 136.217773 3045.0 139.179977 3461.0 146.960449 3315.0 155.061386 457573.0 157.97641 3882.0 158.061005 50520.0 164.053955 5029.0 170.96254 2895.0 173.850433 2743.0 178.305206 2804.0 182.071884 5647.0 182.408691 2734.0 189.640198 3059.0 192.048752 149213.0 197.059067 15357.0 198.066498 18602.0 209.53183 2894.0 212.127487 3946.0 225.07811 1721134.0 228.06282 4196.0 239.107635 2910.0 241.073196 18455.0 255.034515 37869.0 256.042236 549522.0 257.05014 199641.0 264.064056 4262.0 269.049866 47435.0 271.065796 90889.0 271.097809 3438.0 297.044983 89244.0 309.257446 3291.0 344.151215 106004.0 418.134155 2093944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111703 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-8-16(9-7-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-10-4-14(2)5-11-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JGIBJERTZGFZMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111703 SCANS=9269 50.59433 3944.0 71.335358 3475.0 87.966072 3544.0 89.68045 4031.0 153.546127 4102.0 166.086197 5064.0 172.588394 4158.0 184.072342 8817.0 209.035614 4571.0 209.055084 6869.0 212.081055 27006.0 213.088257 16455.0 216.044479 20048.0 230.036865 21725.0 232.030869 3973.0 237.088303 4702.0 244.053513 252673.0 245.057205 4822.0 246.049896 39039.0 249.073959 136540.0 257.048828 77110.0 259.044739 5648.0 262.064453 16796.0 271.064056 741370.0 272.066315 29647.0 273.060852 117447.0 279.030609 310101.0 280.038239 353274.0 281.047485 6498.0 281.799347 6527.0 289.069855 46697.0 293.044769 43742.0 299.059021 2575538.0 300.060974 120635.0 301.056244 443891.0 321.040375 222746.0 364.555145 4736.0 427.106476 15581.0 439.723846 7786.0 441.126373 6779.0 442.130615 15857882.0 444.55542 8917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111704 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111704 SCANS=9270 51.31551 2919.0 54.29517 3167.0 64.316971 3627.0 65.002823 28590.0 83.013542 19004.0 85.028419 3682.0 93.034576 52572.0 101.02388 4004.0 104.286003 5374.0 107.013847 90492.0 116.586304 4586.0 119.050217 251422.0 121.029343 5119.0 125.024483 56630.0 145.029724 65828.0 149.024658 4428.0 151.003799 1391943.0 157.972076 3821.0 164.011826 16941.0 165.019409 33479.0 169.013885 15808.0 171.953583 3822.0 175.004181 29580.0 177.019485 106853.0 187.040833 5467.0 193.014099 43870.0 196.001999 8267.0 205.014236 20922.0 208.885498 8229.0 216.479294 3845.0 217.014618 6779.0 227.071793 29781.0 235.024734 40383.0 270.054565 16639.0 271.061432 1473911.0 295.056885 8960.0 313.072296 71556.0 326.460052 4103.0 339.070892 26070.0 357.085693 4030.0 373.090942 34010.0 415.102661 4118.0 417.120209 7957.0 459.115631 508171.0 542.103699 5061.0 579.172607 5529320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111705 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111705 SCANS=9271 63.023621 3870.0 65.002983 22889.0 71.013718 3659.0 80.009277 3043.0 82.427757 3283.0 83.013557 13048.0 93.034523 49007.0 107.013817 82655.0 118.698914 4176.0 119.050133 208800.0 125.024529 54985.0 145.029282 59793.0 146.476273 3872.0 151.003616 1273297.0 164.011169 5661.0 165.019028 32882.0 167.034851 4698.0 169.014221 7852.0 175.003433 32107.0 177.019241 82923.0 183.595016 3333.0 185.06015 4896.0 187.039444 6094.0 193.014465 36229.0 196.000854 8031.0 205.013824 15813.0 210.131714 3682.0 217.014648 6420.0 227.071442 23937.0 229.050552 5469.0 235.024307 34686.0 258.169189 3736.0 270.054749 12300.0 271.061127 1228400.0 295.055176 8067.0 296.894653 3811.0 313.070496 61104.0 339.070129 32905.0 373.091431 24698.0 415.104828 6064.0 417.119019 5936.0 433.130737 4095.0 459.114868 425852.0 494.565186 3634.0 512.093933 4439.0 578.182739 4231.0 579.17218 4750113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111706 PEPMASS=603.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111706 SCANS=9272 53.355461 3316.0 71.04924 7532.0 84.439552 3600.0 85.028557 7816.0 99.09391 4210.0 113.492661 3417.0 121.544083 3449.0 160.859726 3580.0 169.046844 17475.0 175.002167 3463.0 185.041611 32551.0 186.370529 3663.0 207.465927 23740.0 295.057251 48459.0 330.589355 3444.0 331.099487 348266.0 337.053101 32126.0 439.09967 8631.0 457.110046 96637.0 483.118805 8305.0 599.340881 6805.0 603.168335 8263889.0 607.039429 6149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111707 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111707 SCANS=9273 57.034039 14602.0 68.15593 2834.0 69.033813 18014.0 71.049553 141015.0 75.044563 5767.0 82.391731 3583.0 83.049652 4546.0 85.028633 220832.0 111.044052 3711.0 129.054581 97412.0 130.070267 2753.0 145.048874 3482.0 147.044281 36445.0 147.065414 32362.0 153.018356 74760.0 160.829147 2934.0 165.018066 23545.0 171.029297 26618.0 177.017944 11690.0 182.869232 3310.0 191.034195 7121.0 195.028809 127869.0 212.279449 3090.0 219.028397 49986.0 231.028778 14017.0 239.501984 3134.0 245.044403 19774.0 261.038605 24727.0 263.055206 33080.0 273.075531 529326.0 275.052887 3501.0 279.049591 4539.0 281.066132 14251.0 285.075684 38535.0 297.076508 23256.0 315.086273 116909.0 329.561005 3307.0 339.086151 74954.0 351.088318 4907.0 357.0961 4429.0 365.101227 14689.0 369.094238 6851.0 381.09729 21335.0 383.112061 62220.0 399.108215 28684.0 401.123535 53450.0 407.10498 4718.0 417.117188 115664.0 419.133423 137081.0 425.120026 4789.0 429.115112 5013.0 435.127899 171596.0 443.13205 3339.0 459.128357 15244.0 461.137451 7134.0 527.155457 14560.0 545.163086 13311.0 563.173828 4259.0 581.182068 39375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111708 PEPMASS=603.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111708 SCANS=9274 65.903961 3459.0 82.423149 4989.0 85.02877 4198.0 89.208687 3539.0 92.405647 5340.0 129.141296 3733.0 130.278244 4254.0 169.04718 7658.0 174.999191 4044.0 185.042297 23100.0 185.457108 4098.0 295.05835 37153.0 331.054626 8270.0 331.099426 260811.0 337.053101 22804.0 439.096069 7111.0 457.107727 71660.0 483.115875 5895.0 599.335571 8096.0 603.16803 6701494.0 607.030212 6734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111709 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111709 SCANS=9275 57.033779 10959.0 65.913757 2855.0 69.033821 6735.0 70.746628 3432.0 71.049477 88585.0 75.044197 3156.0 82.424049 2724.0 83.049217 3876.0 85.023323 4543.0 85.028687 121206.0 89.312912 2523.0 99.043793 3617.0 104.315109 3082.0 129.05455 62287.0 147.04364 15397.0 147.064819 25104.0 152.37471 2904.0 153.018234 40800.0 165.018143 11272.0 171.028259 14374.0 183.027466 3602.0 191.0336 5057.0 195.028641 67282.0 199.296875 2895.0 201.65004 2737.0 217.051849 3310.0 219.028412 29229.0 231.027283 11212.0 245.043274 13473.0 254.684784 3069.0 261.037872 15277.0 263.053223 13813.0 273.075256 283504.0 278.442688 2844.0 281.066071 10958.0 285.075073 18487.0 297.073975 13478.0 315.08609 69661.0 339.086212 41386.0 351.087952 3750.0 365.10199 4611.0 369.096405 4379.0 381.095459 13931.0 383.112579 33602.0 399.106018 15085.0 401.121826 32316.0 417.117706 67820.0 419.132416 78141.0 435.128387 95491.0 459.128174 10723.0 461.139404 3371.0 527.154846 7081.0 545.164551 6739.0 546.552368 3168.0 559.868408 3303.0 563.165588 3904.0 581.184448 27508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111710 PEPMASS=625.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111710 SCANS=9276 53.411079 2405.0 56.471439 2871.0 69.888763 2641.0 82.406593 2767.0 92.384178 3832.0 136.216156 3897.0 151.003708 6116.0 202.643234 2877.0 271.062592 15761.0 579.171875 76221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111711 PEPMASS=615.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111711 SCANS=9277 51.235561 2881.0 55.188271 2963.0 66.77047 3476.0 70.174004 2609.0 92.415901 3373.0 104.331596 3538.0 107.013702 2847.0 119.050163 14193.0 128.608841 2572.0 142.556351 2769.0 151.00351 63067.0 166.01738 3432.0 177.019714 3548.0 184.050537 2715.0 187.036804 3196.0 243.997803 2650.0 271.061066 96919.0 303.401917 3440.0 313.073212 4453.0 317.775116 3088.0 391.87207 2924.0 459.115479 18101.0 579.171692 556697.0 615.147522 105966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111712 PEPMASS=438.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-{2-[(2-chlorophenyl)methoxy]ethyl}-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOCc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO4/c1-3-31-25(29)23-16(2)27(12-13-30-15-17-8-4-7-11-21(17)26)24-19-10-6-5-9-18(19)22(28)14-20(23)24/h4-11,14,28H,3,12-13,15H2,1-2H3 INCHIAUX=PVRRCMYKLFUTDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111712 SCANS=9278 50.09428 3229.0 57.4547 2890.0 59.801418 2942.0 73.971169 3790.0 94.637657 3307.0 104.31192 4542.0 120.433823 3244.0 125.015099 564287.0 127.012047 17077.0 196.07547 28260.0 196.111023 4086.0 197.08316 11041.0 209.08316 45015.0 210.090759 157389.0 211.096115 4445.0 212.105835 4812.0 222.054214 5839.0 222.091034 29056.0 223.0625 226434.0 223.098236 32503.0 224.069794 14064.0 224.106674 19279.0 225.111862 7885.0 236.069977 21376.0 237.076508 7688.0 238.122086 154694.0 239.092697 5198.0 240.100876 41443.0 241.072784 15698.0 241.108932 50200.0 250.084396 6355.0 252.064621 6240.0 254.080734 87214.0 254.110962 6158.0 266.080353 32951.0 267.08844 124531.0 268.095978 38562.0 269.07077 6193.0 269.103638 52865.0 269.140381 53439.0 280.097229 3798.0 282.111786 481742.0 284.090851 93232.0 285.09903 135235.0 285.134644 6875.0 295.119019 15182.0 301.319061 3115.0 312.122528 54237.0 313.130066 3320582.0 320.08017 11851.0 326.137756 38193.0 334.098083 44952.0 347.06958 6811.0 348.077301 19622.0 358.182739 3601.0 364.10849 12419.0 365.116638 138794.0 366.125214 20283.0 392.103821 1117305.0 393.113556 7688.0 394.15802 11973.0 410.112244 57534.0 420.135101 15694.0 438.145294 2520670.0 442.33493 3902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111713 PEPMASS=437.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-{2-[(2-chlorophenyl)methoxy]ethyl}-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOCc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO4/c1-3-31-25(29)23-16(2)27(12-13-30-15-17-8-4-7-11-21(17)26)24-19-10-6-5-9-18(19)22(28)14-20(23)24/h4-11,14,28H,3,12-13,15H2,1-2H3 INCHIAUX=PVRRCMYKLFUTDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111713 SCANS=9279 102.920273 3022.0 104.310638 4315.0 125.015167 89794.0 126.018387 26953.0 196.075272 36441.0 196.110748 6702.0 197.082138 4957.0 201.921783 3805.0 208.076233 4080.0 209.082932 52179.0 210.090973 136272.0 222.090378 13739.0 223.061783 19688.0 223.099487 27549.0 224.106659 155455.0 225.110214 6555.0 236.069458 27967.0 238.085175 6263.0 238.122284 147932.0 239.092667 32609.0 240.06514 6677.0 240.101791 12466.0 241.072983 10843.0 250.085632 37276.0 251.090958 3715.0 254.080948 59064.0 266.081207 45116.0 268.095947 45021.0 269.104126 51826.0 282.078644 7118.0 282.111816 184912.0 283.082001 29449.0 296.127716 54464.0 297.133362 13768.0 312.120911 29352.0 313.130737 5106.0 391.089752 5669.0 393.107635 17084.0 409.104584 18289.0 437.137329 2775373.0 841.522095 3202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111714 PEPMASS=464.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2,4-dichloro-5-[(cyclopropylamino)sulfonyl]phenyl}-N-[2-(2-methylindol-3-yl)e thyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl INCHI=InChI=1S/C21H21Cl2N3O3S/c1-12-14(15-4-2-3-5-19(15)25-12)8-9-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26-13-6-7-13/h2-5,10-11,13,25-26H,6-9H2,1H3,(H,24,27) INCHIAUX=JLPRWPPIUSTCCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111714 SCANS=9280 63.962341 16423.0 64.970131 18798.0 65.665222 2923.0 69.518463 2569.0 77.965599 14491.0 78.290237 3435.0 82.421494 3623.0 84.813217 3445.0 92.405006 3820.0 126.475777 2575.0 130.066208 2735.0 135.996689 13187.0 144.962158 16991.0 151.991257 5920.0 164.027847 4450.0 169.956787 26760.0 172.816132 2978.0 172.993179 5354.0 179.986145 5614.0 180.023163 5779.0 191.946564 3441.0 192.012833 101038.0 199.088028 84236.0 208.923264 4315.0 209.748917 6048.0 209.76825 5930.0 215.998398 21677.0 219.022781 4986.0 227.98938 260706.0 234.927475 20656.0 235.934387 6083.0 240.997284 105745.0 241.023239 4739.0 255.000153 5150.0 259.932739 3662.0 261.950684 56982.0 263.966125 178562.0 270.995728 18880.0 272.986938 19445.0 282.995636 94001.0 295.95459 11967.0 307.489685 3230.0 322.651978 3204.0 337.112396 4521.0 345.057617 28997.0 373.088165 440165.0 392.107758 5218.0 400.097961 33927.0 409.01712 6175.0 428.084229 1281230.0 464.060883 1803471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111715 PEPMASS=466.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2,4-dichloro-5-[(cyclopropylamino)sulfonyl]phenyl}-N-[2-(2-methylindol-3-yl)e thyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl INCHI=InChI=1S/C21H21Cl2N3O3S/c1-12-14(15-4-2-3-5-19(15)25-12)8-9-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26-13-6-7-13/h2-5,10-11,13,25-26H,6-9H2,1H3,(H,24,27) INCHIAUX=JLPRWPPIUSTCCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111715 SCANS=9281 57.323269 2868.0 67.209099 3213.0 70.382317 2855.0 73.965462 3695.0 100.506767 3437.0 130.065292 15771.0 131.084869 5231.0 132.081039 8057.0 141.06987 5411.0 143.072845 118162.0 144.080719 22147.0 145.083466 7684.0 156.080933 44236.0 157.08873 44133.0 158.096375 5468676.0 172.098831 31337.0 202.103058 4088.0 205.93306 3878.0 210.51268 6930.0 246.979004 14136.0 291.958527 38169.0 293.956543 40978.0 300.586395 3304.0 335.002167 47796.0 445.07016 41684.0 445.571777 28336.0 446.06781 16642.0 449.046997 32876.0 466.074585 2511046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111716 PEPMASS=488.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2,4-dichloro-5-[(cyclopropylamino)sulfonyl]phenyl}-N-[2-(2-methylindol-3-yl)e thyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl INCHI=InChI=1S/C21H21Cl2N3O3S/c1-12-14(15-4-2-3-5-19(15)25-12)8-9-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26-13-6-7-13/h2-5,10-11,13,25-26H,6-9H2,1H3,(H,24,27) INCHIAUX=JLPRWPPIUSTCCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111716 SCANS=9282 55.46143 3203.0 55.588051 3270.0 69.566856 3156.0 136.241837 4133.0 158.096375 72431.0 159.099579 15001.0 187.127823 3562.0 201.464111 3531.0 204.996384 3713.0 447.178894 3631.0 485.278687 4963.0 487.548187 109339.0 488.05658 4676191.0 488.545471 22689.0 506.067719 39769.0 507.250824 3553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111717 PEPMASS=500.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2,4-dichloro-5-[(cyclopropylamino)sulfonyl]phenyl}-N-[2-(2-methylindol-3-yl)e thyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl INCHI=InChI=1S/C21H21Cl2N3O3S/c1-12-14(15-4-2-3-5-19(15)25-12)8-9-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26-13-6-7-13/h2-5,10-11,13,25-26H,6-9H2,1H3,(H,24,27) INCHIAUX=JLPRWPPIUSTCCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111717 SCANS=9283 51.403431 2332.0 60.280231 2763.0 64.703667 2213.0 68.862007 2598.0 73.302544 2409.0 80.372139 2623.0 95.684822 2765.0 100.017593 2501.0 150.394791 2911.0 192.012207 11826.0 199.08754 4930.0 201.914444 2572.0 227.988785 33494.0 236.227127 2653.0 240.997757 10408.0 261.950256 3436.0 263.965027 29024.0 272.986938 2732.0 282.99353 11476.0 323.231201 2700.0 362.834442 2976.0 373.088257 60805.0 428.017426 2882.0 428.083954 158102.0 464.060822 583880.0 500.037842 59274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111718 PEPMASS=360.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{3-methyl-8-[(4-methylphenyl)methylthio]-2,6-dioxo-1,3,7-trihydropurin-7-yl} acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(c(O)nc(=O)n3C)n2CC(=N)O)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-9-3-5-10(6-4-9)8-25-16-18-13-12(21(16)7-11(17)22)14(23)19-15(24)20(13)2/h3-6H,7-8H2,1-2H3,(H2,17,22)(H,19,23,24) INCHIAUX=UDDCQELFIQHXGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111718 SCANS=9284 51.023739 4655.0 53.03912 6149.0 59.846519 3898.0 77.038696 6588.0 79.054489 151866.0 80.623863 3630.0 81.033096 5106.0 92.368431 4433.0 95.049248 7356.0 101.022919 8923.0 103.054169 98051.0 105.069847 14893147.0 106.073753 3900.0 115.049271 3504.0 122.096291 105581.0 122.105553 5229.0 129.054581 18865.0 211.028336 93424.0 239.023026 134237.0 256.049377 86058.0 259.856293 3749.0 269.050659 18699.0 295.967133 7790.0 310.453094 3643.0 314.524658 4075.0 315.090485 35998.0 343.084686 19715.0 360.111633 3083679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111719 PEPMASS=358.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{3-methyl-8-[(4-methylphenyl)methylthio]-2,6-dioxo-1,3,7-trihydropurin-7-yl} acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(c(O)nc(=O)n3C)n2CC(=N)O)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-9-3-5-10(6-4-9)8-25-16-18-13-12(21(16)7-11(17)22)14(23)19-15(24)20(13)2/h3-6H,7-8H2,1-2H3,(H2,17,22)(H,19,23,24) INCHIAUX=UDDCQELFIQHXGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111719 SCANS=9285 54.025459 2271.0 57.97205 3118.0 57.975159 73630.0 75.930237 2549.0 92.38723 4369.0 101.94207 2983.0 104.296883 2836.0 132.719193 3189.0 209.014038 292230.0 210.021835 326029.0 212.001755 11078.0 220.047348 32516.0 253.027756 968897.0 261.994507 2548.0 299.113831 2605.0 315.092499 66080.0 350.142029 2457.0 358.098389 339538.0 370.541412 2373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111720 PEPMASS=382.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{3-methyl-8-[(4-methylphenyl)methylthio]-2,6-dioxo-1,3,7-trihydropurin-7-yl} acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(c(O)nc(=O)n3C)n2CC(=N)O)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-9-3-5-10(6-4-9)8-25-16-18-13-12(21(16)7-11(17)22)14(23)19-15(24)20(13)2/h3-6H,7-8H2,1-2H3,(H2,17,22)(H,19,23,24) INCHIAUX=UDDCQELFIQHXGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111720 SCANS=9286 55.63089 2607.0 59.892269 2684.0 66.735077 4225.0 69.632027 2547.0 72.755379 2902.0 105.069878 70914.0 193.627472 2602.0 277.023682 37609.0 278.031525 87715.0 310.794189 2811.0 340.979675 5205.0 358.989929 3117.0 382.093872 4582467.0 400.101776 3480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111721 PEPMASS=186.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Indoleacrylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+ INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111721 SCANS=9287 116.05056 13633.0 142.066162 2525693.0 164.453598 2852.0 186.056152 657050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111722 PEPMASS=170.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Indoleacrylic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+ INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111722 SCANS=9288 54.468761 2785.0 55.935032 5750.0 60.562691 2731.0 62.4053 2873.0 63.700729 2703.0 70.230377 3031.0 70.958443 6960.0 72.937523 21561.0 78.202293 2610.0 82.398712 3841.0 87.944977 4822.0 87.95623 3682.0 88.968643 21000.0 90.947678 5685.0 91.053963 3664.0 92.050056 3268.0 93.057457 7161.0 97.100853 6907.0 105.955238 3763.0 113.963654 53601.0 115.054237 625149.0 122.968849 18073.0 125.095642 5628.0 128.940475 6039.0 128.950836 128002.0 128.971405 14226.0 131.974228 23308.0 132.422394 3818.0 136.462387 21636.0 141.958466 6269.0 142.065216 1168381.0 145.46759 41663.0 146.961456 109612.0 146.981735 37501.0 148.976028 9276.0 156.687775 3093.0 159.969681 12083.0 169.051941 6754.0 169.489059 13326.0 170.060028 9111295.0 170.634201 12844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111723 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Indoleacrylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+ INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111723 SCANS=9289 71.072029 3299.0 82.39978 3438.0 89.038849 5309.0 115.054123 130247.0 116.049011 4165.0 118.064613 7041.0 118.655281 3472.0 130.52034 3676.0 136.213135 3907.0 140.050812 5740.0 142.065231 582905.0 143.072403 3939.0 144.08075 18349.0 146.060257 78842.0 164.963531 6390.0 164.983307 23907.0 169.052948 4355.0 169.484482 6902.0 170.060059 14392174.0 170.639496 4590.0 185.404205 4308.0 188.07048 1145192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111724 PEPMASS=397.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dimethoxy-4-[(3-oxo(1,3-thiazolidino[3,2-a]benzimidazol-2-ylidene))methyl] phenyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(OC)c1OC(C)=O INCHI=InChI=1S/C20H16N2O5S/c1-11(23)27-18-15(25-2)8-12(9-16(18)26-3)10-17-19(24)22-14-7-5-4-6-13(14)21-20(22)28-17/h4-10H,1-3H3/b17-10+ INCHIAUX=ZAWRBZSIRVFBPV-LICLKQGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111724 SCANS=9290 64.938652 2656.0 70.719391 2918.0 75.557137 2500.0 85.233513 2944.0 92.389137 3001.0 119.060371 19230.0 132.05603 12165.0 136.607864 2996.0 145.027588 17292.0 149.016968 25312.0 150.024414 61441.0 151.031799 10999.0 160.05101 5979.0 162.031006 4905.0 177.054306 35430.0 188.046555 34657.0 190.02533 11008.0 191.033951 19732.0 202.439423 3114.0 205.049301 170686.0 206.057587 55711.0 237.021088 49950.0 262.255859 2956.0 294.045685 17301.0 307.07077 24697.0 311.04718 33090.0 312.056946 5305.0 322.039978 23011.0 323.047089 3202.0 325.026764 4761.0 327.07785 21123.0 339.041962 28179.0 340.050171 47654.0 355.074097 1178256.0 397.084778 1896045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111725 PEPMASS=419.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dimethoxy-4-[(3-oxo(1,3-thiazolidino[3,2-a]benzimidazol-2-ylidene))methyl] phenyl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(OC)c1OC(C)=O INCHI=InChI=1S/C20H16N2O5S/c1-11(23)27-18-15(25-2)8-12(9-16(18)26-3)10-17-19(24)22-14-7-5-4-6-13(14)21-20(22)28-17/h4-10H,1-3H3/b17-10+ INCHIAUX=ZAWRBZSIRVFBPV-LICLKQGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111725 SCANS=9291 52.223042 2227.0 65.11058 2616.0 70.05439 2302.0 74.471161 2370.0 113.890907 2649.0 298.57016 2667.0 350.889648 4627.0 419.066589 1099187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111726 PEPMASS=393.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-acetyluridine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(n2ccc(O)nc2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22) INCHIAUX=AUFUWRKPQLGTGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111726 SCANS=9292 57.24913 2934.0 73.941002 3255.0 82.382713 3410.0 97.022087 4559.0 97.028557 100128.0 113.653687 2908.0 135.016556 472359.0 139.039139 60672.0 210.573792 7183.0 212.267105 2984.0 221.042084 191817.0 226.204147 3044.0 259.079407 13213.0 281.062988 130824.0 299.982086 3746.0 333.068878 62853.0 393.090363 5910234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111727 PEPMASS=371.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-acetyluridine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(n2ccc(O)nc2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22) INCHIAUX=AUFUWRKPQLGTGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111727 SCANS=9293 50.45546 2402.0 50.478901 2417.0 52.706451 3116.0 69.034081 23361.0 69.457573 2949.0 72.838654 2525.0 85.028343 3307.0 92.352959 2493.0 97.028587 834501.0 104.260406 3334.0 108.276947 2727.0 113.034714 12764.0 115.039261 4593.0 120.883217 2756.0 127.039528 2897.0 139.039169 918218.0 141.202209 2655.0 142.087753 2488.0 148.039642 3195.0 157.049759 92217.0 163.050369 3371.0 191.047104 3025.0 199.060364 29488.0 209.053955 3141.0 217.071594 20542.0 232.928055 4548.0 259.081268 382209.0 304.40567 2927.0 311.086548 13778.0 371.112305 13325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111728 PEPMASS=369.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-acetyluridine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(n2ccc(O)nc2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22) INCHIAUX=AUFUWRKPQLGTGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111728 SCANS=9294 59.013481 58652.0 71.563049 2478.0 72.176376 3163.0 76.446327 2244.0 92.372551 2252.0 98.367821 2122.0 107.025177 13564.0 110.951843 2412.0 111.020149 3119.0 118.030151 9548.0 133.005188 3292.0 135.020157 12151.0 145.040726 11194.0 146.025177 27559.0 147.020569 4702.0 153.031097 8791.0 164.035492 3067.0 164.927551 16999.0 165.030807 9115.0 167.046753 4958.0 174.956406 5733.0 189.031204 44565.0 206.046234 3360.0 207.041199 4342.0 224.851181 2938.0 232.916275 13002.0 249.052109 25981.0 250.858475 3266.0 254.90712 10520.0 267.060822 3285.0 300.910706 3057.0 309.07312 88275.0 309.488983 2346.0 322.896729 4930.0 340.87265 3066.0 369.094574 229066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111729 PEPMASS=498.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-amino-4-(trifluoromethyl)thiopheno[2,3- b]pyridin-2-yl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c12 INCHI=InChI=1S/C25H18F3N3O3S/c26-25(27,28)16-10-17(14-5-6-18-19(9-14)34-12-33-18)30-23-20(16)21(29)22(35-23)24(32)31-8-7-13-3-1-2-4-15(13)11-31/h1-6,9-10H,7-8,11-12,29H2 INCHIAUX=FOAHQQQSBUWVHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111729 SCANS=9295 73.956757 2905.0 92.382446 4927.0 132.080978 26722.0 133.083252 5083.0 134.096161 127879.0 160.075378 27666.0 179.089767 3232.0 182.082947 3631.0 310.014343 28699.0 337.024109 158270.0 339.037415 14356.0 345.011993 4941.0 363.220856 4191.0 365.01944 4661510.0 454.816956 3755.0 498.108368 1408945.0 753.104187 3410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111730 PEPMASS=520.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-amino-4-(trifluoromethyl)thiopheno[2,3- b]pyridin-2-yl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c12 INCHI=InChI=1S/C25H18F3N3O3S/c26-25(27,28)16-10-17(14-5-6-18-19(9-14)34-12-33-18)30-23-20(16)21(29)22(35-23)24(32)31-8-7-13-3-1-2-4-15(13)11-31/h1-6,9-10H,7-8,11-12,29H2 INCHIAUX=FOAHQQQSBUWVHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111730 SCANS=9296 56.224121 2636.0 64.944977 2744.0 91.053467 3023.0 117.966423 2863.0 125.087486 2760.0 132.24263 2829.0 182.917892 2768.0 208.477997 2875.0 381.17981 2983.0 468.944153 3269.0 520.090393 1569922.0 538.100891 5971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111731 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111731 SCANS=9297 60.013802 3383.0 60.696899 3136.0 63.02364 58849.0 65.002876 126819.0 65.046783 3507.0 66.747337 3179.0 73.960373 4546.0 83.013748 125498.0 93.034721 25651.0 107.013878 497180.0 108.992996 8127.0 109.02964 29689.0 109.686943 3258.0 111.008537 7037.0 121.029488 668239.0 125.024529 38012.0 135.009033 8681.0 135.764664 3072.0 136.223114 3900.0 137.024551 8479.0 139.040146 16531.0 147.008713 4574.0 147.045395 8912.0 147.074066 3367.0 148.0168 3966.0 149.024414 92210.0 151.003601 3432338.0 152.011307 7813.0 159.045853 7264.0 161.024475 24631.0 163.003754 62664.0 163.040268 28792.0 164.012207 28851.0 164.927658 15409.0 165.018967 21403.0 169.014236 121850.0 171.044266 5695.0 175.003326 4588.0 175.040604 20598.0 178.998611 1674240.0 183.044434 4372.0 185.061554 15267.0 187.0392 33963.0 189.018951 6698.0 189.055573 6352.0 192.005814 29373.0 193.013916 81202.0 193.602661 4028.0 196.001694 5203.0 201.055847 26143.0 203.034851 17535.0 205.051697 35121.0 211.040329 31647.0 213.056015 6612.0 214.027771 5547.0 215.035126 6165.0 217.049942 5512.0 227.034775 23387.0 228.042313 4612.0 229.0504 101945.0 231.030243 20979.0 232.925369 8048.0 233.047592 5825.0 239.034576 15224.0 240.042648 5962.0 243.031235 7166.0 245.045349 86525.0 255.029221 30872.0 256.036469 8303.0 257.045959 76624.0 259.023376 4659.0 273.040466 262365.0 284.032776 14604.0 299.02121 34584.0 299.670929 16344.0 300.02713 15409.0 301.035217 13353377.0 302.407257 16859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111732 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111732 SCANS=9298 54.0406 2199.0 55.15638 2384.0 77.817307 2153.0 78.039719 2352.0 82.395531 3312.0 91.01857 17222.0 92.37326 3150.0 95.398804 2324.0 108.136032 2583.0 109.029358 37766.0 120.172279 2305.0 125.023193 3061.0 135.008575 227773.0 137.02417 248298.0 153.01915 60470.0 155.034653 9773.0 163.003555 216260.0 164.927292 28078.0 165.019043 74495.0 165.035004 4860.0 184.558746 2775.0 187.01767 3327.0 214.913971 3990.0 227.033646 3417.0 232.925262 42735.0 245.046112 9067.0 254.906479 18410.0 255.028732 10395.0 257.046326 3309.0 273.040863 21466.0 274.475555 2508.0 301.0354 1374429.0 311.569916 2619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111733 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111733 SCANS=9299 50.384338 3029.0 67.467049 3236.0 73.937981 4228.0 74.344841 3825.0 82.380333 3529.0 89.268768 3357.0 95.013222 5898.0 109.028343 44044.0 111.043549 20304.0 121.028397 91874.0 125.022911 7231.0 127.038727 4117.0 137.023239 519214.0 139.038193 14991.0 145.064407 6274.0 149.023193 227415.0 150.030594 21271.0 153.018036 120196.0 159.064804 4457.0 163.038055 5135.0 165.018005 153718.0 165.627426 3731.0 167.033417 33845.0 173.059189 29371.0 177.017334 4853.0 177.054855 4403.0 178.025391 4339.0 179.033981 60359.0 183.044006 6711.0 185.059296 6616.0 187.039642 4923.0 191.03273 4112.0 193.012878 15614.0 201.054306 168593.0 205.049393 39096.0 210.303085 6600.0 213.054138 15571.0 215.03389 16302.0 216.042816 4202.0 219.065231 37808.0 221.936554 4332.0 223.021973 6029.0 223.942291 5419.0 224.946152 13651.0 229.049118 269397.0 232.036621 3439.0 233.044907 7031.0 239.032928 44367.0 243.030716 4799.0 246.05246 5952.0 247.059509 221978.0 257.043854 524276.0 267.027069 23231.0 274.046539 82937.0 275.054718 29572.0 285.038849 136310.0 286.050018 4959.0 302.040588 5467.0 303.049347 14809165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111734 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111734 SCANS=9300 58.2187 3240.0 60.539249 2703.0 92.378807 3189.0 111.007309 25982.0 120.006119 3086.0 121.028397 20763.0 125.507309 2898.0 133.525711 3500.0 137.023071 73991.0 149.023041 16156.0 153.018021 67382.0 159.065216 12378.0 163.038177 14681.0 165.018005 72816.0 183.029221 25626.0 191.032303 3790.0 195.028015 3494.0 201.053909 25775.0 213.054672 4495.0 213.306763 3486.0 215.033401 4987.0 219.027679 4901.0 219.065247 6372.0 229.049057 99975.0 247.060043 34710.0 257.043671 94268.0 274.047913 27369.0 275.054474 15933.0 281.150879 3201.0 285.007172 4443.0 285.039032 66238.0 286.047424 5085.0 302.038361 5466.0 303.049255 7411974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111735 PEPMASS=603.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111735 SCANS=9301 61.683659 2804.0 66.548431 2735.0 151.003265 6129.0 171.672134 2870.0 178.998688 3556.0 209.396408 3183.0 271.116272 2555.0 301.035522 93475.0 320.776886 2659.0 418.648132 2824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111736 PEPMASS=603.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111736 SCANS=9302 55.317638 2592.0 135.008881 5168.0 137.024536 6220.0 163.004211 19024.0 276.923157 2699.0 301.035553 153315.0 319.868378 2891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111737 PEPMASS=223.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Fluoro-DL-tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O INCHI=InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) INCHIAUX=YMEXGEAJNZRQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111737 SCANS=9303 61.51759 2805.0 62.988949 2814.0 66.742607 3693.0 74.023987 43393.0 79.021553 3321.0 84.959198 3416.0 92.938019 3899.0 115.054428 6310.0 126.559143 2749.0 135.048096 4706.0 135.060562 4860.0 136.055725 218440.0 142.064941 5077.0 142.087677 2917.0 148.054962 24486.0 150.07135 249484.0 151.20134 3412.0 158.970032 4354.0 160.055344 37913.0 161.063431 23218.0 162.03653 5538.0 162.071381 349929.0 164.050568 2534280.0 176.98053 89274.0 177.082184 404081.0 177.10025 6032.0 178.066528 41383.0 180.982681 3299.0 181.985733 12138.0 188.050537 124090.0 190.64183 3126.0 194.991272 10646.0 199.956726 4610.0 199.996506 179561.0 206.061157 5304026.0 223.063553 56613.0 223.088211 182946.0 225.042816 213818.0 227.02092 24706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111738 PEPMASS=221.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Fluoro-DL-tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O INCHI=InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) INCHIAUX=YMEXGEAJNZRQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111738 SCANS=9304 51.381149 2214.0 63.033272 1979.0 66.742531 2419.0 69.110573 2293.0 72.008926 67543.0 73.667519 2450.0 73.953667 2460.0 74.024673 51152.0 84.06665 2142.0 92.374481 2390.0 134.041336 359846.0 147.048965 5018.0 148.057098 12798.0 150.072662 9645.0 160.057022 157737.0 175.06813 8347.0 176.504868 2461.0 177.083588 275824.0 179.038818 26329.0 204.047195 27837.0 210.255646 5567.0 215.063751 2314.0 221.073502 625328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111739 PEPMASS=362.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylthiophenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S2/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=UQTHBDYONIABLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111739 SCANS=9305 74.225143 2866.0 92.386047 3806.0 104.297989 3688.0 130.064972 3808.0 133.051941 59165.0 151.061371 20031.0 152.052094 5272.0 160.075958 5886.0 161.07843 5481.0 163.044861 28116.0 163.060333 6226.0 178.030304 4230.0 181.017548 227649.0 183.031372 3095.0 195.033295 1169353.0 213.044067 13213.0 222.168564 4461.0 223.028076 5447796.0 223.895401 4686.0 236.059784 6488.0 297.068512 5153.0 344.062378 15496.0 362.073151 469142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111740 PEPMASS=360.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylthiophenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S2/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=UQTHBDYONIABLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111740 SCANS=9306 54.889111 2451.0 57.60627 2178.0 63.314411 2462.0 65.105026 2267.0 66.756943 2396.0 87.924988 2764.0 114.347321 2820.0 149.046478 156344.0 152.028931 12617.0 162.001877 4565.0 165.041382 5919.0 179.003464 3183.0 180.01091 244241.0 181.018753 155849.0 193.018875 14396.0 194.981384 55568.0 195.034409 85218.0 210.005096 71407.0 221.013611 49311.0 233.877487 3072.0 247.890213 2697.0 271.053284 4360.0 286.077148 72693.0 291.882507 21231.0 317.053406 3335.0 346.365967 2592.0 358.487549 3280.0 360.05957 580361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111741 PEPMASS=384.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylthiophenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S2/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=UQTHBDYONIABLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111741 SCANS=9307 75.462196 2505.0 83.653122 2905.0 85.869507 2934.0 87.627129 2788.0 119.049522 2751.0 136.219635 3210.0 173.04277 15900.0 181.017456 16613.0 183.033371 13137.0 195.033325 85971.0 199.524841 2883.0 202.085556 15111.0 204.007294 99609.0 213.038269 4761.0 217.016159 3803.0 223.028107 382746.0 224.444839 3312.0 245.009827 40868.0 279.737854 3548.0 324.053619 31718.0 344.058411 24198.0 344.208618 3194.0 369.031799 18285.0 377.601746 3349.0 382.11972 4655.0 384.055054 5098043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111742 PEPMASS=721.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylthiophenyl)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S2/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=UQTHBDYONIABLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111742 SCANS=9308 55.472321 3021.0 66.751991 3100.0 75.94529 2919.0 82.409416 3462.0 86.075974 2795.0 92.38916 3455.0 94.306198 3451.0 118.667557 3866.0 149.047073 17340.0 180.010681 22187.0 181.019867 17209.0 194.982834 5697.0 250.587738 3057.0 286.076111 5301.0 360.059418 172318.0 472.937714 3087.0 537.992554 4061.0 584.931396 4176.0 688.97821 4130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111743 PEPMASS=112.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Nitroimidazole CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ncc[nH]1 INCHI=InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5) INCHIAUX=YZEUHQHUFTYLPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111743 SCANS=9309 54.55151 9090.0 65.01059 9898.0 65.014038 93292.0 66.021683 18146.0 68.995369 60755.0 82.016953 17408220.0 104.290947 15258.0 111.704102 14874.0 112.015106 38672348.0 117.495377 12406.0 157.978561 12229.0 209.494553 19919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111744 PEPMASS=114.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Nitroimidazole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ncc[nH]1 INCHI=InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5) INCHIAUX=YZEUHQHUFTYLPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111744 SCANS=9310 53.42976 4944.0 55.934891 5353.0 56.013489 75836.0 56.03738 37859.0 67.029343 66964.0 68.013428 7990.0 68.037109 66084.0 69.008659 299524.0 72.937424 1234937.0 77.486214 4086.0 80.392303 4542.0 83.024208 2013364.0 83.83239 8585.0 84.03199 8187484.0 84.23233 11170.0 86.035942 8628.0 90.947723 452151.0 96.019234 982060.0 97.026894 7304.0 104.284042 7338.0 108.958313 64032.0 113.714493 10495.0 113.963676 157895.0 114.029732 13096909.0 114.346626 18564.0 131.974045 58952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111745 PEPMASS=507.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Streptonigrin///streptonigrin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O INCHI=InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) INCHIAUX=PVYJZLYGTZKPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111745 SCANS=9311 65.964867 3180.0 67.58522 3901.0 88.017448 3502.0 92.379257 3748.0 126.543381 3762.0 164.047379 5150.0 167.198059 3626.0 179.069382 8973.0 218.081177 7772.0 229.047867 17454.0 244.071808 33872.0 254.041199 5379.0 269.065002 32477.0 308.089752 5617.0 330.818665 3950.0 348.09491 5900.0 350.11319 64233.0 357.097229 19787.0 359.116028 4042.0 369.098755 5543.0 372.120209 14950.0 373.102844 7650.0 375.109772 21246.0 382.106781 6957.0 385.092926 65246.0 386.079651 5815.0 387.109802 8814.0 388.076508 5764.0 389.124176 5103.0 390.132355 5731.0 397.09137 33626.0 398.099701 5146.0 399.11261 36249.0 400.119629 87294.0 401.09787 86522.0 403.103088 108330.0 411.108826 76713.0 413.087433 190218.0 414.07663 34919.0 415.10376 99636.0 416.074127 23411.0 417.118408 61997.0 418.12674 212356.0 420.100769 4067.0 426.11615 5334.0 427.102875 40129.0 428.11142 220247.0 429.119507 297558.0 430.122955 19136.0 431.097839 412694.0 434.127747 5750.0 443.129913 8311.0 444.118195 253123.0 445.04422 9169.0 445.113617 236743.0 446.121094 991496.0 461.144745 1496477.0 462.126434 17319.0 474.115662 14288.0 479.155182 237767.0 489.139679 4010490.0 491.951294 4224.0 492.127258 6880.0 504.20639 5201.0 507.150269 3729886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111746 PEPMASS=505.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Streptonigrin///streptonigrin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O INCHI=InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) INCHIAUX=PVYJZLYGTZKPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111746 SCANS=9312 55.175758 2791.0 66.763153 3155.0 73.422989 2821.0 87.520866 2636.0 88.598953 2552.0 92.399582 3056.0 142.372528 2733.0 159.565048 2695.0 168.190079 2369.0 202.038544 11710.0 207.991257 5268.0 208.016449 11214.0 217.06218 6164.0 227.033844 3183.0 229.049286 12750.0 230.057236 2814.0 253.036423 4977.0 389.064026 5933.0 404.087952 14930.0 409.587494 2633.0 413.08728 12897.0 416.075928 67851.0 419.111633 11005.0 431.098724 52800.0 432.114471 4546.0 434.131653 21044.0 435.105621 22745.0 445.117523 3757.0 446.123657 47675.0 451.124817 5379.0 461.109375 6016.0 475.126495 76171.0 476.133209 91027.0 478.107941 5296.0 493.135162 5254.0 505.136902 322657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111747 PEPMASS=529.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Streptonigrin///streptonigrin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O INCHI=InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) INCHIAUX=PVYJZLYGTZKPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111747 SCANS=9313 92.382317 3820.0 103.760727 3321.0 104.291008 3326.0 157.976822 3454.0 196.473251 2764.0 207.695251 12744.0 405.938782 3382.0 436.091003 11295.0 437.085907 16290.0 439.074615 22795.0 451.100708 3308.0 452.108704 7101.0 453.114014 12403.0 454.099396 116014.0 455.095276 25840.0 469.111359 28791.0 470.119324 27021.0 485.1427 114627.0 514.1073 33051.0 529.132202 1991816.0 547.607117 3390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111748 PEPMASS=1011.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Streptonigrin///streptonigrin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O INCHI=InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) INCHIAUX=PVYJZLYGTZKPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111748 SCANS=9314 92.394524 4672.0 100.410721 4760.0 121.720444 4117.0 126.689072 4356.0 136.23851 7008.0 141.194016 3725.0 150.463959 4160.0 193.272751 4701.0 199.557602 4387.0 202.038147 20403.0 210.416199 4002.0 217.060974 8976.0 227.033005 6201.0 229.049454 21254.0 234.07785 6160.0 239.770279 5037.0 389.067352 6251.0 404.090027 22499.0 413.09079 20922.0 416.076233 93224.0 419.111511 29862.0 431.099762 109502.0 434.130493 15497.0 435.106537 17160.0 446.123016 133974.0 451.128052 7472.0 461.141754 8198.0 475.125946 103931.0 476.134033 138452.0 493.132385 6443.0 505.136841 1221621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111749 PEPMASS=286.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(3-furyl))carbonylamino]-3-phenylpropanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)c(C)o1 INCHI=InChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=QUAPVNIKMOMEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111749 SCANS=9315 51.768341 2252.0 54.747601 2311.0 71.370529 2313.0 75.03904 2275.0 88.254204 2567.0 88.319809 2689.0 95.050179 65668.0 107.768707 2513.0 108.045403 2552.0 120.045486 2719.0 123.032379 4843.0 138.056152 71965.0 147.045242 122680.0 150.056351 10597.0 164.072449 4284.0 183.913345 20761.0 227.095352 58405.0 229.151184 2519.0 239.902115 5349.0 242.11882 101823.0 257.914429 9824.0 267.085052 2355.0 275.877686 2242.0 286.108826 1108473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111750 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(3-furyl))carbonylamino]-3-phenylpropanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)c(C)o1 INCHI=InChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=QUAPVNIKMOMEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111750 SCANS=9316 53.039169 5561.0 60.041302 2814.0 73.959717 3387.0 81.033699 49782.0 90.827843 2657.0 92.388298 3208.0 94.167732 3334.0 96.860069 2787.0 102.908989 2532.0 120.080788 563690.0 122.691231 2827.0 123.044006 4801204.0 148.38269 3450.0 205.81337 3209.0 212.514648 3880.0 242.117203 97601.0 270.112091 18133.0 288.12265 133533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111751 PEPMASS=310.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(3-furyl))carbonylamino]-3-phenylpropanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)c(C)o1 INCHI=InChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=QUAPVNIKMOMEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111751 SCANS=9317 50.98901 2046.0 63.398491 2263.0 66.753517 2279.0 82.414101 2775.0 90.723984 2614.0 95.684807 2404.0 111.573082 2345.0 113.994652 2277.0 123.044746 2896.0 136.236008 2380.0 142.062592 4409.0 163.035629 3162.0 286.924011 3258.0 292.093628 3959.0 310.104462 1178213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111752 PEPMASS=573.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(3-furyl))carbonylamino]-3-phenylpropanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)c(C)o1 INCHI=InChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=QUAPVNIKMOMEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111752 SCANS=9318 55.1273 2570.0 77.239403 2432.0 78.603477 2489.0 87.449669 2603.0 88.817001 2612.0 95.050034 3919.0 138.056259 6042.0 147.045685 5758.0 158.017014 3652.0 208.985611 5344.0 227.096146 4943.0 242.118607 3136.0 286.108826 194266.0 330.00705 2678.0 421.353119 2630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111753 PEPMASS=587.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC(C)=O INCHI=InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 INCHIAUX=VJPARTQOILTISJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111753 SCANS=9319 56.633629 3830.0 59.013149 15024.0 65.001381 3715.0 68.374779 3089.0 68.997597 14546.0 82.393929 4238.0 85.262932 4271.0 92.376991 4096.0 94.961273 3506.0 104.026772 3493.0 104.2826 3883.0 123.287354 3680.0 124.715813 3504.0 148.016571 17163.0 152.863037 3670.0 157.9664 3998.0 163.060989 4929.0 176.011444 1128161.0 191.034988 5704686.0 198.031921 56181.0 201.018906 8106.0 209.004166 5547.0 213.055328 55443.0 221.427139 4475.0 241.99765 3938.0 242.022827 28476.0 257.045563 24019.0 275.05603 19619.0 295.414642 4065.0 343.394379 3408.0 481.135315 5767.0 541.156982 83815.0 566.275085 4192.0 587.162476 557386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111754 PEPMASS=565.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC(C)=O INCHI=InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 INCHIAUX=VJPARTQOILTISJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111754 SCANS=9320 54.71347 5448.0 57.033951 18447.0 69.034142 5358.0 70.464729 4577.0 71.049454 220736.0 73.029091 5777.0 73.946861 5736.0 75.044197 9517.0 79.63549 4455.0 83.049294 8579.0 85.028549 274530.0 87.043907 6661.0 91.43177 4239.0 99.043533 7918.0 109.028107 15484.0 111.043983 7150.0 127.038673 9492.0 129.05426 31445.0 135.48143 5010.0 156.376663 4426.0 167.031693 6069.0 169.046768 23146.0 187.058777 4989.0 209.041412 6816.0 215.031174 1288351.0 227.052597 120337.0 229.068008 21186.0 243.084122 19094.0 287.054901 4555.0 299.052917 9196.0 313.089905 35503.0 315.103394 99956.0 355.100281 15565.0 359.070953 19265.0 373.109772 2828020.0 374.979584 8089.0 419.093079 135567.0 505.126373 34415.0 561.710571 24356.0 565.151978 23035822.0 568.62616 27423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111755 PEPMASS=543.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC(C)=O INCHI=InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 INCHIAUX=VJPARTQOILTISJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111755 SCANS=9321 54.99477 3456.0 57.03397 49404.0 61.02887 18799.0 67.925552 4159.0 69.033836 131351.0 71.013123 8085.0 71.049461 518808.0 71.213333 4064.0 73.028893 8775.0 75.044113 31140.0 81.033699 72856.0 83.013039 4604.0 83.049316 121024.0 85.028587 833657.0 87.044144 16087.0 89.820213 4690.0 97.028381 318719.0 97.067383 3989.0 99.043953 91378.0 103.039108 7268.0 109.028358 724151.0 111.043991 180805.0 118.638611 5787.0 127.038857 569650.0 129.054459 348707.0 133.02829 53588.0 137.059952 5292.0 138.029022 4015.0 139.039078 70733.0 145.049606 170458.0 147.06514 129274.0 149.059067 4993.0 165.054626 19675.0 169.049408 187298.0 171.064926 13953.0 178.026489 30135.0 187.060013 398419.0 189.075546 23676.0 192.357635 6447.0 193.049408 7019845.0 193.7453 6451.0 205.070557 3340747.0 209.080963 7485.0 209.415222 6913.0 237.076248 38583.0 253.233719 4204.0 255.08519 5463.0 261.074921 6770.0 297.097015 68984.0 303.086243 8674.0 303.403687 5615.0 315.106537 115372.0 351.128479 82662.0 385.106415 4793.0 397.112091 417055.0 507.148071 31280.0 543.170532 155311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111756 PEPMASS=577.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC(C)=O INCHI=InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 INCHIAUX=VJPARTQOILTISJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111756 SCANS=9322 50.1376 2539.0 50.204311 2905.0 51.054878 2554.0 82.39801 2733.0 88.072517 2461.0 92.383209 2501.0 92.891243 2491.0 92.898216 2574.0 136.209351 3434.0 146.96048 4259.0 148.238464 3230.0 174.955521 24791.0 176.011169 5603.0 177.018616 4800.0 191.035049 54664.0 205.951828 3426.0 229.856339 2882.0 304.914429 41243.0 372.900543 5205.0 440.890991 12635.0 477.09552 3357.0 577.133301 428020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111757 PEPMASS=157.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(methylethylidene)butanedioic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=GYXGAEAOIFNGAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111757 SCANS=9323 79.486633 1891.0 89.024437 2841.0 92.390846 2525.0 94.754967 2244.0 103.266991 2113.0 113.060753 352020.0 156.89476 61594.0 157.050339 50641.0 157.8629 3224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111758 PEPMASS=141.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(methylethylidene)butanedioic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=GYXGAEAOIFNGAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111758 SCANS=9324 51.940552 4829.0 55.018398 12513.0 55.94582 11077.0 56.965328 4530.0 59.04953 56689.0 65.038971 129673.0 67.054604 1021858.0 67.935204 43931.0 68.943161 2764.0 71.049339 19673.0 83.930237 2851.0 85.064613 3887.0 95.049179 829529.0 96.971939 2648.0 99.935417 2924.0 102.937637 2133.0 102.947929 3097.0 108.080566 3397.0 112.966377 16284.0 113.059563 207926.0 116.971878 15106.0 117.935822 4041.0 117.945511 4239.0 118.636299 3486.0 118.943176 3815.0 119.950768 3372.0 126.971947 2970.0 128.951096 11119.0 131.950699 4952.0 135.956421 3584.0 136.193466 3047.0 139.98764 10247.0 140.951126 77894.0 141.054398 38817.0 141.07251 2885.0 146.974335 14295.0 159.971466 2315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111759 PEPMASS=181.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(methylethylidene)butanedioic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=GYXGAEAOIFNGAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111759 SCANS=9325 53.27964 2059.0 54.947441 2740.0 56.96526 2544.0 67.054619 4102.0 70.942123 56083.0 74.176468 2457.0 79.094643 2135.0 80.828178 2272.0 84.959976 2753.0 86.93663 4130.0 88.95237 24618.0 95.049156 4614.0 97.991158 4369.0 98.97541 2521.0 106.962784 3023.0 110.960571 2439.0 111.968224 68868.0 114.530807 7734.0 116.971848 8569.0 118.644791 2095.0 123.041527 2733.0 123.53611 8833.0 123.96553 2218.0 126.038437 2916.0 128.527847 2600.0 128.970398 7796.0 129.978775 18304.0 137.533875 3062.0 139.962967 47803.0 139.9879 4778.0 139.999985 2130.0 146.981506 10711.0 148.174393 2067.0 157.973633 48493.0 163.03653 7922.0 180.989365 3735.0 181.046829 22204.0 181.0755 9346.0 201.73056 1995.0 209.28038 2538.0 234.989853 2290.0 255.726883 2136.0 345.105957 2319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111760 PEPMASS=475.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-bromophenyl 1-(4-ethoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1 INCHI=InChI=1S/C26H23BrN2O2/c1-2-31-20-12-10-17(11-13-20)25-24-22(21-8-3-4-9-23(21)28-24)14-15-29(25)26(30)18-6-5-7-19(27)16-18/h3-13,16,25,28H,2,14-15H2,1H3 INCHIAUX=ZOZXMACHWZWICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111760 SCANS=9326 55.031651 2846.0 60.53508 3224.0 93.715691 3154.0 104.285187 4320.0 107.041412 3965.0 107.049103 97658.0 122.059151 3405.0 131.04892 22983.0 134.71994 3054.0 135.080322 243125.0 143.072647 3695.0 144.080719 420967.0 150.090683 12707.0 150.419006 3247.0 154.064926 6628.0 159.080582 6914.0 169.075745 4416.0 182.943848 1108816.0 184.941833 162239.0 184.960526 5928.0 218.098663 4893.0 230.09581 13164.0 232.075912 6024.0 246.091125 18348.0 247.098175 62893.0 248.106613 60287.0 264.137787 14915.0 274.120575 4373.0 275.12973 5157.0 276.137848 156805.0 308.007874 4004.0 310.992554 6083.0 326.016205 38074.0 328.016113 12976.0 332.026123 12619.0 343.158905 3786.0 353.027924 2302413.0 356.334656 3230.0 406.165222 3356.0 411.400085 3150.0 475.095154 617831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111761 PEPMASS=473.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-bromophenyl 1-(4-ethoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1 INCHI=InChI=1S/C26H23BrN2O2/c1-2-31-20-12-10-17(11-13-20)25-24-22(21-8-3-4-9-23(21)28-24)14-15-29(25)26(30)18-6-5-7-19(27)16-18/h3-13,16,25,28H,2,14-15H2,1H3 INCHIAUX=ZOZXMACHWZWICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111761 SCANS=9327 77.915253 2937.0 78.918571 63879.0 118.669899 3012.0 124.914291 2493.0 134.706451 2454.0 197.955948 20727.0 200.881149 10855.0 201.874634 2695.0 208.276978 12724.0 223.970764 3269.0 230.986298 16451.0 232.076721 103658.0 233.08461 499298.0 262.123688 379378.0 268.86853 16842.0 288.20697 3229.0 336.856628 16017.0 338.006226 41333.0 342.979736 3543.0 348.987 3510.0 366.97995 11551.0 404.844391 14644.0 428.979889 4131.0 432.969208 13882.0 452.978821 26223.0 472.980713 57997.0 473.086792 860492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111762 PEPMASS=497.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-bromophenyl 1-(4-ethoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1 INCHI=InChI=1S/C26H23BrN2O2/c1-2-31-20-12-10-17(11-13-20)25-24-22(21-8-3-4-9-23(21)28-24)14-15-29(25)26(30)18-6-5-7-19(27)16-18/h3-13,16,25,28H,2,14-15H2,1H3 INCHIAUX=ZOZXMACHWZWICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111762 SCANS=9328 102.446892 2852.0 107.049118 4055.0 127.823441 2954.0 135.080261 11168.0 213.41095 2578.0 233.951538 30272.0 286.11972 18332.0 496.574677 15770.0 497.082886 1718878.0 515.091431 12395.0 538.110535 105488.0 947.087402 3804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111763 PEPMASS=519.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-bromophenyl 1-(4-ethoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1 INCHI=InChI=1S/C26H23BrN2O2/c1-2-31-20-12-10-17(11-13-20)25-24-22(21-8-3-4-9-23(21)28-24)14-15-29(25)26(30)18-6-5-7-19(27)16-18/h3-13,16,25,28H,2,14-15H2,1H3 INCHIAUX=ZOZXMACHWZWICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111763 SCANS=9329 61.087872 2506.0 62.732578 3102.0 68.119583 2869.0 78.865189 2332.0 78.91861 4915.0 79.409271 2414.0 82.662933 2223.0 91.189629 2884.0 94.549271 3170.0 95.826622 2704.0 104.299942 3755.0 168.988846 4621.0 192.99028 3134.0 229.531296 2516.0 232.076172 13255.0 233.084518 82221.0 242.987549 4413.0 262.123871 53747.0 316.979401 3251.0 340.988556 2809.0 432.974091 3430.0 436.5224 3714.0 454.973694 5955.0 473.087006 193874.0 478.973297 21941.0 498.973877 22961.0 518.972534 115440.0 519.161621 25279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111764 PEPMASS=418.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(4-chlorophenyl)methoxy]ethyl}-5-hydroxy-2-methylindole-3 -carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOCc2ccc(Cl)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H24ClNO5/c1-15-21(22(26)29-12-11-27-2)19-13-18(25)7-8-20(19)24(15)9-10-28-14-16-3-5-17(23)6-4-16/h3-8,13,25H,9-12,14H2,1-2H3 INCHIAUX=CZCSSFAUMUGKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111764 SCANS=9330 66.754448 2720.0 94.72126 3474.0 104.306068 4071.0 105.969543 3062.0 119.085426 65131.0 120.088882 63900.0 121.091873 17732.0 125.015167 475799.0 127.012154 5722.0 158.004623 3183.0 173.046829 84933.0 174.055695 24537.0 174.091583 26407.0 187.062561 17986.0 200.071259 6934.0 202.086517 6294.0 216.066025 6488.0 217.072678 5856.0 263.415466 3078.0 270.066803 6060.0 298.062531 11738.0 336.353058 3694.0 340.456543 4000.0 342.088623 5082588.0 386.115265 15517.0 418.141357 109293.0 418.217194 16554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111765 PEPMASS=440.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(4-chlorophenyl)methoxy]ethyl}-5-hydroxy-2-methylindole-3 -carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOCc2ccc(Cl)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H24ClNO5/c1-15-21(22(26)29-12-11-27-2)19-13-18(25)7-8-20(19)24(15)9-10-28-14-16-3-5-17(23)6-4-16/h3-8,13,25H,9-12,14H2,1-2H3 INCHIAUX=CZCSSFAUMUGKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111765 SCANS=9331 56.900902 2720.0 58.626869 3032.0 73.967911 3048.0 87.513718 2963.0 87.883522 2831.0 104.304077 3549.0 106.747063 3269.0 123.278831 3007.0 216.630173 2943.0 224.223618 4036.0 303.226227 3791.0 344.086334 11990.0 440.123016 5406907.0 440.197784 257420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111766 PEPMASS=289.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=32449-99-3 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111766 SCANS=9332 52.89764 2296.0 56.867569 2383.0 71.013443 29713.0 83.518784 2786.0 88.040154 352333.0 91.697533 2999.0 92.135117 2334.0 92.388039 2587.0 114.019257 22286.0 115.003517 120057.0 130.065308 5146.0 132.030121 421283.0 132.804642 2456.0 141.04483 2862.0 146.061081 14339.0 156.045502 48497.0 173.071884 96480.0 174.055923 145557.0 174.955994 2988.0 181.235077 2838.0 225.007339 4281.0 245.092865 77224.0 271.072693 15035.0 289.082886 810060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111767 PEPMASS=291.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=32449-99-3 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111767 SCANS=9333 56.70187 2670.0 62.177349 2341.0 62.883949 2336.0 67.816994 2526.0 70.138779 2272.0 74.023857 29049.0 88.039436 95643.0 93.253479 2620.0 96.454132 2253.0 100.858429 2575.0 101.709419 2635.0 116.034187 47357.0 130.065079 2818741.0 131.068939 11327.0 134.044647 637781.0 137.252716 3233.0 158.059891 20320.0 176.070694 33375.0 182.060181 5051.0 184.074417 3911.0 199.086243 35028.0 200.069763 5350.0 227.080994 20605.0 228.065781 6143.0 245.091797 41318.0 273.086578 119042.0 291.096863 219321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111768 PEPMASS=313.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=32449-99-3 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111768 SCANS=9334 71.915176 2149.0 73.875648 2380.0 91.05439 28036.0 97.559143 2442.0 104.274467 3333.0 108.760948 2543.0 130.065323 4231.0 139.843292 2129.0 149.022598 20733.0 156.026474 119615.0 156.203339 2461.0 198.052277 58285.0 223.085114 3299.0 248.899811 12156.0 295.068359 21744.0 313.078888 1666744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111769 PEPMASS=579.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=32449-99-3 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111769 SCANS=9335 56.672588 2590.0 60.23233 2675.0 66.746529 2960.0 71.01326 4860.0 74.969093 2521.0 85.139458 2755.0 88.034698 4165.0 88.040237 77845.0 114.018593 3724.0 114.995743 2899.0 115.003723 25238.0 132.030045 87292.0 142.751572 2882.0 156.045258 13184.0 173.07103 19413.0 174.055862 22602.0 195.240097 2803.0 208.967621 11389.0 226.895676 2722.0 245.093399 5988.0 289.082825 551073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111770 PEPMASS=412.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-{[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]methyl}isoxazole-3-carbo xylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)on1 INCHI=InChI=1S/C19H17N5O4S/c1-3-27-18(26)14-8-13(28-23-14)9-29-19-22-15-16(20-10-21-17(15)25)24(19)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3,(H,20,21,25) INCHIAUX=LFJKWZDYKUQLOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111770 SCANS=9336 51.071678 2980.0 54.03418 5954.0 64.952301 3080.0 69.599716 3200.0 70.065231 5391.0 72.727753 3253.0 73.952477 3408.0 80.013222 5485.0 82.028831 21505.0 82.398682 4478.0 84.906288 3193.0 86.296097 3030.0 91.054268 4968.0 92.379478 3579.0 93.474648 3054.0 98.023582 28098.0 103.515648 3267.0 104.289864 3069.0 105.069633 2972.0 110.059982 7382.0 111.985184 4584.0 126.018379 33507.0 129.99498 6535.0 154.049652 18849.0 158.026657 3735.0 167.001877 28369.0 200.082077 5929.0 202.043549 5716.0 212.08165 24633.0 213.089294 4067.0 215.027161 13933.0 227.092316 89796.0 230.037766 55293.0 232.054062 7598.0 238.083832 3655.0 239.093231 11925.0 244.05365 132849.0 244.081863 4793.0 257.048767 1147097.0 258.05661 728100.0 259.064362 254960.0 262.065308 4131.0 267.086945 7741.0 271.06427 207185.0 283.065552 4593.0 285.080078 29615.0 286.087128 19986.0 292.082062 5979.0 299.059326 340935.0 310.073944 23890.0 313.075562 18306.0 322.073425 14728.0 338.069336 42842.0 339.079651 7556.0 340.085571 233833.0 366.065216 29192.0 368.118744 5004.0 384.017578 6565.0 384.075378 234978.0 412.10672 3200652.0 414.277252 3764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111771 PEPMASS=410.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 5-{[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]methyl}isoxazole-3-carbo xylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)on1 INCHI=InChI=1S/C19H17N5O4S/c1-3-27-18(26)14-8-13(28-23-14)9-29-19-22-15-16(20-10-21-17(15)25)24(19)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3,(H,20,21,25) INCHIAUX=LFJKWZDYKUQLOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111771 SCANS=9337 57.97541 29399.0 65.99826 3388.0 66.756943 2815.0 91.566727 2711.0 92.394447 3844.0 104.303658 2746.0 131.812897 2727.0 155.0616 60986.0 166.139725 2890.0 197.059174 25409.0 198.066833 3938.0 225.078247 208386.0 255.034592 61180.0 256.042694 1166342.0 257.050171 12898.0 268.054321 2898.0 285.081757 6078.0 366.103119 10269.0 410.092896 299093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111772 PEPMASS=434.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-{[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]methyl}isoxazole-3-carbo xylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)on1 INCHI=InChI=1S/C19H17N5O4S/c1-3-27-18(26)14-8-13(28-23-14)9-29-19-22-15-16(20-10-21-17(15)25)24(19)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3,(H,20,21,25) INCHIAUX=LFJKWZDYKUQLOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111772 SCANS=9338 50.873959 3332.0 51.058029 3320.0 54.190182 3488.0 67.923927 2882.0 91.545547 3147.0 104.330116 3285.0 147.493271 3219.0 171.027298 13480.0 176.03183 23060.0 177.039612 18828.0 249.073212 4791.0 261.073792 6702.0 271.064636 6017.0 278.994568 5925.0 279.030609 447722.0 280.038452 601768.0 281.046021 41991.0 287.076233 31990.0 289.068939 38117.0 293.045105 15324.0 294.053802 131171.0 299.059631 23176.0 314.064209 64003.0 321.039917 158104.0 335.054443 5918.0 361.058746 56208.0 362.067535 152466.0 388.046143 35907.0 390.099945 37034.0 406.057281 17814.0 434.088501 6723235.0 436.431702 4115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111773 PEPMASS=436.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-y lthio]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc4c(c3)OCO4)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-18(20(28)23-10-22-19)25-21(26)31-9-17(27)24-13-4-7-15-16(8-13)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=PPORIJJCLRARQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111773 SCANS=9339 50.459499 3324.0 50.674629 3116.0 53.12077 2667.0 60.52853 2679.0 77.317596 2939.0 82.38546 3203.0 101.668892 3243.0 104.06958 2773.0 161.04747 14472.0 178.04866 3412.0 187.097717 2816.0 212.080765 23751.0 213.089203 10936.0 230.038406 19189.0 244.053467 215068.0 253.053589 3460.0 257.048828 64748.0 262.063416 18106.0 271.0383 10821.0 271.06427 724936.0 299.059235 2473740.0 436.106659 423901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111774 PEPMASS=434.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-y lthio]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc4c(c3)OCO4)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-18(20(28)23-10-22-19)25-21(26)31-9-17(27)24-13-4-7-15-16(8-13)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=PPORIJJCLRARQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111774 SCANS=9340 50.580189 3175.0 54.37207 2409.0 57.975159 29912.0 58.798981 2868.0 65.014053 35248.0 65.998001 27619.0 66.096359 3222.0 68.01368 6118.0 69.102654 2966.0 78.229698 3104.0 80.716057 2933.0 92.01947 3355.0 92.025131 56531.0 93.008926 5315.0 120.089569 2695.0 132.965363 3280.0 135.03093 3210.0 146.02449 20713.0 155.061142 418696.0 157.969635 3230.0 162.019196 61590.0 174.01918 7373.0 174.955841 12935.0 177.996735 17622.0 179.005356 3511.0 180.012482 5032.0 182.071121 5038.0 197.05928 6811.0 198.067032 15574.0 208.007111 192267.0 225.077942 1542161.0 228.059235 7372.0 236.069046 4466.0 238.086945 3434.0 239.081924 4332.0 241.072342 24222.0 255.034149 34044.0 256.042114 532601.0 257.049988 288182.0 269.049622 54114.0 271.065704 112796.0 297.044708 93771.0 331.107697 7090.0 332.115479 17885.0 360.110321 89538.0 365.88623 5461.0 391.090332 4679.0 415.101318 3301.0 434.092651 2065164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111775 PEPMASS=458.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-y lthio]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc4c(c3)OCO4)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-18(20(28)23-10-22-19)25-21(26)31-9-17(27)24-13-4-7-15-16(8-13)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=PPORIJJCLRARQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111775 SCANS=9341 50.006641 3092.0 52.673698 3232.0 54.50106 2946.0 59.36377 2859.0 66.384804 2992.0 70.184723 3228.0 72.725754 3797.0 92.721207 3139.0 104.280128 4420.0 118.647659 3505.0 136.201035 3741.0 148.618912 3529.0 249.074387 62125.0 279.030457 160741.0 280.038727 176611.0 281.047485 4711.0 289.068878 22942.0 293.044891 25290.0 321.040924 112399.0 458.088531 8846114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111776 PEPMASS=869.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-y lthio]acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc4c(c3)OCO4)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-18(20(28)23-10-22-19)25-21(26)31-9-17(27)24-13-4-7-15-16(8-13)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=PPORIJJCLRARQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111776 SCANS=9342 61.047428 3578.0 69.852493 3278.0 72.126831 3239.0 73.266991 3738.0 86.196251 3447.0 88.058823 3506.0 103.178146 3636.0 135.739578 3866.0 155.060928 6028.0 196.390198 3361.0 210.077469 5169.0 225.077927 57035.0 256.042358 14339.0 257.051025 15461.0 275.428314 4694.0 292.516296 3755.0 339.608643 4395.0 434.09314 188320.0 434.160797 6086.0 543.834534 4272.0 645.492859 3586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111777 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prostaglandin A1 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C=CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 INCHIAUX=BGKHCLZFGPIKKU-LDDQNKHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111777 SCANS=9343 53.263111 1943.0 66.756706 3293.0 107.41156 2399.0 113.097183 9451.0 118.67865 2766.0 132.147308 2490.0 132.734848 2168.0 144.113129 2411.0 150.086548 2110.0 153.934113 2367.0 158.000595 2138.0 171.964905 2150.0 195.445709 2749.0 207.786758 14080.0 209.118546 3754.0 221.118546 9061.0 235.133743 34406.0 261.890442 4197.0 273.222992 10221.0 317.212036 99711.0 335.182922 5234.0 335.223328 59232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111778 PEPMASS=359.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prostaglandin A1 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C=CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 INCHIAUX=BGKHCLZFGPIKKU-LDDQNKHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111778 SCANS=9344 52.643089 3755.0 55.1605 2889.0 66.438339 3250.0 67.054497 4103.0 75.607979 3106.0 108.544273 3254.0 109.101303 18611.0 118.649353 3239.0 131.085144 4590.0 157.969574 3191.0 180.283722 3310.0 210.619064 3411.0 219.991852 3337.0 227.623245 3315.0 283.2052 4571.0 301.215698 34860.0 302.219421 16004.0 319.22583 15004.0 338.200256 49296.0 338.702545 37506.0 341.207855 51865.0 347.207916 3888.0 357.173157 18554.0 357.461334 7322.0 359.218689 9515959.0 360.989868 7034.0 375.182281 56820.0 376.185181 23040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111779 PEPMASS=319.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prostaglandin A1 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C=CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 INCHIAUX=BGKHCLZFGPIKKU-LDDQNKHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111779 SCANS=9345 55.018421 5278.0 55.05463 38582.0 57.070309 15950.0 60.091339 2741.0 67.054626 54076.0 69.033623 2719.0 69.070221 32919.0 71.085907 3039.0 73.959167 3507.0 75.376648 3109.0 79.054451 38695.0 81.070137 51626.0 82.406792 3218.0 83.085716 33021.0 85.065018 4184.0 89.210564 2771.0 91.054291 40205.0 93.069969 62239.0 95.049202 4635.0 95.085609 44540.0 97.064697 12991.0 97.101143 7004.0 99.080307 3278.0 105.069801 97714.0 107.049088 29256.0 107.08535 31707.0 109.064598 5372.0 109.101051 28257.0 111.080391 17421.0 117.069778 56676.0 118.665367 2712.0 119.049294 3115.0 119.085251 52546.0 121.064873 34332.0 121.101028 16262.0 122.269188 2450.0 123.080566 24777.0 123.258507 2959.0 129.069778 43954.0 131.074829 5170.0 131.085434 91098.0 132.138504 2756.0 133.064667 102885.0 133.10112 35286.0 135.080032 23995.0 135.116989 23266.0 139.112152 2730.0 143.085266 37979.0 144.094772 2895.0 145.064667 6806.0 145.100891 44854.0 147.08017 78920.0 147.116562 36057.0 149.095474 5231.0 149.132187 5189.0 155.085464 5909.0 157.101151 33122.0 159.116867 29879.0 161.096069 21542.0 161.132172 63787.0 163.111572 17819.0 163.147797 3973.0 167.084473 3781.0 169.101181 5974.0 171.116669 31915.0 173.132339 113453.0 175.111389 15720.0 175.148376 32598.0 177.126984 16487.0 181.101135 4966.0 183.116745 11035.0 185.096451 12946.0 185.132202 64999.0 187.111023 29192.0 187.148148 44052.0 189.126602 20741.0 189.164246 3157.0 191.107056 4464.0 191.142853 42991.0 195.116531 12042.0 197.131912 4574.0 199.111603 12476.0 199.148148 40350.0 201.12674 13240.0 201.163116 6695.0 203.142868 118161.0 205.12175 6866.0 209.132462 15651.0 213.126511 13151.0 213.16449 4604.0 215.143051 10708.0 217.121964 6176.0 217.156937 20490.0 219.137466 10410.0 223.147491 3674.0 227.141708 12939.0 231.137817 16418.0 231.21138 5362.0 241.195404 13460.0 245.15387 12366.0 245.226532 5637.0 249.149124 5642.0 255.179306 4325.0 255.209778 52844.0 259.204742 19361.0 265.193726 44260.0 271.203522 3071.0 273.220703 165594.0 283.204987 255919.0 301.215576 2057860.0 319.188477 28556.0 319.225525 319779.0 319.296082 9060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111780 PEPMASS=671.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prostaglandin A1 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C=CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 INCHIAUX=BGKHCLZFGPIKKU-LDDQNKHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111780 SCANS=9346 54.80114 3132.0 61.77478 2458.0 64.12336 3110.0 66.488274 2600.0 73.965683 4527.0 92.393944 3797.0 100.728996 3342.0 103.799042 3098.0 113.097481 4085.0 124.062103 3288.0 137.09639 4397.0 147.361465 3328.0 149.745056 3027.0 191.144073 11531.0 207.931671 15076.0 209.118759 3564.0 217.11937 3333.0 219.176758 3378.0 219.296112 2956.0 221.118698 6039.0 223.133896 5025.0 235.133759 62759.0 237.152573 3099.0 273.223145 36850.0 317.212006 249195.0 318.83255 3172.0 335.22287 195208.0 415.786163 3047.0 421.174774 3455.0 511.317261 3665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111781 PEPMASS=428.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}indole-3-c arboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H25N3O6/c1-15-21(22(27)31-13-12-30-2)19-14-18(26)8-9-20(19)24(15)11-3-10-23-16-4-6-17(7-5-16)25(28)29/h4-9,14,23,26H,3,10-13H2,1-2H3 INCHIAUX=PYDVRIZJUBOFJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111781 SCANS=9347 56.048309 2665.0 132.08075 11635.0 133.088562 38875.0 136.207062 4313.0 137.046951 4540.0 149.563797 3062.0 151.049973 309437.0 160.075455 421025.0 174.054733 319525.0 174.072418 5950.0 176.070389 13409.0 177.064758 5302.0 179.081192 140819.0 188.070267 583549.0 204.065445 16539.0 217.126556 3159.0 229.37616 4031.0 263.116913 7124.0 264.122223 6217.0 326.148895 13038.0 350.421143 3315.0 352.128326 4185867.0 354.120148 6127.0 370.138763 238608.0 396.153778 80895.0 412.18457 11440.0 428.180664 18480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111782 PEPMASS=472.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}indole-3-c arboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H25N3O6/c1-15-21(22(27)31-13-12-30-2)19-14-18(26)8-9-20(19)24(15)11-3-10-23-16-4-6-17(7-5-16)25(28)29/h4-9,14,23,26H,3,10-13H2,1-2H3 INCHIAUX=PYDVRIZJUBOFJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111782 SCANS=9348 52.255779 2483.0 53.046711 2537.0 66.506927 2482.0 66.759979 4292.0 73.971024 2943.0 79.536469 2790.0 87.909889 2639.0 92.434013 2357.0 102.104568 2764.0 109.386383 2543.0 118.681358 3022.0 137.035507 9582.0 172.040726 13323.0 208.711121 10468.0 248.092789 277289.0 269.170105 2759.0 301.775879 2910.0 324.533661 2987.0 384.231323 3194.0 426.167542 527017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111783 PEPMASS=450.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}indole-3-c arboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H25N3O6/c1-15-21(22(27)31-13-12-30-2)19-14-18(26)8-9-20(19)24(15)11-3-10-23-16-4-6-17(7-5-16)25(28)29/h4-9,14,23,26H,3,10-13H2,1-2H3 INCHIAUX=PYDVRIZJUBOFJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111783 SCANS=9349 53.451511 2851.0 79.342903 3436.0 82.400993 4146.0 84.726044 3745.0 92.38295 3586.0 97.610748 3369.0 118.658737 4299.0 122.026443 3421.0 128.421417 3149.0 137.926956 3825.0 144.476151 3360.0 208.62326 12852.0 238.482178 3877.0 303.219604 4716.0 332.419098 4361.0 372.522308 3247.0 447.687866 4967.0 450.162476 7021649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111784 PEPMASS=426.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}indole-3-c arboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H25N3O6/c1-15-21(22(27)31-13-12-30-2)19-14-18(26)8-9-20(19)24(15)11-3-10-23-16-4-6-17(7-5-16)25(28)29/h4-9,14,23,26H,3,10-13H2,1-2H3 INCHIAUX=PYDVRIZJUBOFJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111784 SCANS=9350 73.784767 3163.0 82.415543 3640.0 92.395737 4316.0 137.035614 70012.0 137.192505 3324.0 141.80043 2963.0 144.045212 5819.0 145.053085 5782.0 146.061234 41029.0 160.04158 4040.0 163.051712 30309.0 172.040512 284068.0 174.055771 13245.0 189.043243 20768.0 190.050995 27614.0 247.084946 38758.0 248.092941 2088826.0 350.113373 4321.0 426.16748 2918891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111785 PEPMASS=360.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-6-4-10(5-7-11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=SUWKBTLYLHQZKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111785 SCANS=9351 51.70639 3397.0 56.635151 2911.0 60.10545 3745.0 66.686737 3255.0 68.676643 3544.0 90.679939 3189.0 92.366562 3299.0 94.836967 3062.0 95.048889 4806.0 99.680672 4384.0 104.273293 4109.0 107.048912 18240.0 108.04454 6139.0 114.121727 3311.0 114.7024 3474.0 122.059959 122222.0 132.044342 14922.0 133.052216 17215.0 149.04538 7644.0 150.054855 241152.0 151.061829 19123.0 161.083527 73702.0 163.061172 6671.0 178.086929 26025.0 181.017532 388814.0 183.032547 4618.0 195.033356 2051047.0 213.04364 21973.0 222.169357 18360.0 222.37233 4232.0 223.028122 11231559.0 223.892792 16237.0 236.060501 19715.0 342.101532 72797.0 360.111572 1098454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111786 PEPMASS=358.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-6-4-10(5-7-11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=SUWKBTLYLHQZKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111786 SCANS=9352 51.08313 2209.0 53.196789 2233.0 55.099049 2185.0 73.960663 2937.0 95.965858 2501.0 96.930687 2570.0 146.024078 3248.0 149.046799 128752.0 156.561661 2375.0 162.152832 2397.0 164.939331 2336.0 179.004532 14632.0 180.011108 149259.0 181.019043 58456.0 193.019302 3974.0 195.034348 29737.0 208.044098 27204.0 216.586548 2400.0 221.013474 21251.0 222.666306 2243.0 255.076263 5174.0 265.893524 2632.0 274.605621 3122.0 284.115234 16833.0 342.019562 2811.0 358.098267 254629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111787 PEPMASS=382.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-6-4-10(5-7-11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=SUWKBTLYLHQZKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111787 SCANS=9353 53.597832 2706.0 56.068211 2869.0 58.991169 2789.0 61.78157 2828.0 66.248337 3532.0 73.948952 4132.0 82.3936 2782.0 92.372276 3030.0 97.548393 2954.0 118.646019 3642.0 136.201614 3380.0 162.34697 3157.0 166.809677 2992.0 170.552078 3140.0 173.04335 28432.0 201.101776 2794.0 204.007401 152535.0 204.029221 5563.0 211.175873 4150.0 213.037354 4488.0 217.015137 12106.0 219.290009 3341.0 232.039581 14210.0 245.009995 77405.0 284.465149 3223.0 353.055878 15188.0 354.062561 4562.0 381.583221 12422.0 382.093658 6322152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111788 PEPMASS=717.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-6-4-10(5-7-11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=SUWKBTLYLHQZKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111788 SCANS=9354 50.473289 2621.0 55.63892 3252.0 56.251751 3597.0 71.167633 2908.0 78.195534 2995.0 82.410072 3579.0 92.65757 2847.0 100.6539 3230.0 115.854362 3182.0 118.667801 3014.0 137.861572 2997.0 141.001816 3545.0 149.046387 35086.0 179.000931 3412.0 180.010757 41317.0 181.019455 15461.0 189.303192 3305.0 195.035278 3514.0 208.043259 4079.0 358.097961 173342.0 453.508331 3628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111789 PEPMASS=317.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1O5GMZ CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(=O)CCCC=Cc2c(O)cc(O)cc2C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3/b9-4+/t12-/m0/s1 INCHIAUX=IDRIRNCRDAJRDI-KFRNIWOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111789 SCANS=9355 57.03397 10807.0 76.12059 2736.0 96.551964 3025.0 104.301193 3235.0 105.034348 3754.0 107.049957 5187.0 112.985657 154870.0 113.060059 2663.0 113.929688 2474.0 129.092056 16769.0 130.042725 4957.0 131.050125 61931.0 135.045441 3932.0 147.045273 15303.0 149.024658 22884.0 149.06073 52389.0 159.045547 2966.0 159.081299 4108.0 160.016678 17683.0 161.023956 5013.0 161.060776 31537.0 174.03215 4474.0 175.040146 166591.0 175.057678 5877.0 180.973465 26965.0 187.039917 53535.0 195.83075 2582.0 200.295822 2673.0 203.071838 16869.0 203.108566 3121.0 217.446808 2773.0 231.13884 3838.0 247.134857 4753.0 248.960068 6084.0 255.139999 3942.0 261.113342 11893.0 273.149628 139445.0 273.182892 4715.0 289.144623 17445.0 299.128601 47152.0 317.139435 2737401.0 485.937805 2926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111790 PEPMASS=319.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O5GMZ CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(=O)CCCC=Cc2c(O)cc(O)cc2C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3/b9-4+/t12-/m0/s1 INCHIAUX=IDRIRNCRDAJRDI-KFRNIWOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111790 SCANS=9356 51.787331 2600.0 53.739208 2614.0 55.018372 38039.0 64.092346 2563.0 64.096123 2613.0 64.430222 2771.0 67.054482 10864.0 69.070282 155415.0 79.054001 3298.0 81.070107 6551.0 85.065002 128735.0 90.114677 2534.0 93.069801 4606.0 95.085548 10988.0 97.064873 204582.0 100.536812 2603.0 107.085564 5739.0 109.100777 5579.0 115.075737 4363.0 117.070297 4349.0 119.085953 5635.0 123.043953 17126.0 125.096046 30191.0 131.085175 5982.0 133.101105 14062.0 137.096329 9937.0 141.070251 3624.0 149.05954 11869.0 151.111801 5394.0 157.064926 17830.0 159.081497 5820.0 161.05957 30780.0 163.075089 5180.0 165.01825 56155.0 169.064102 6216.0 173.05983 6271.0 175.038589 14411.0 175.075287 25103.0 177.055069 26813.0 177.090836 13316.0 185.059555 147343.0 187.075333 288777.0 189.054718 99007.0 191.034134 3652.0 195.116394 3446.0 199.07457 16910.0 201.090164 17522.0 203.070145 172537.0 203.104279 4859.0 205.050278 19315.0 205.085938 64714.0 211.075119 3345.0 213.054718 33706.0 213.090652 21072.0 213.124359 3910.0 215.070602 53408.0 215.106827 12086.0 217.085403 72877.0 221.080444 24052.0 223.076508 4593.0 225.090897 18128.0 226.061249 3274.0 227.070938 28798.0 227.105484 11002.0 229.085434 54591.0 231.064941 170566.0 231.101822 6168.0 233.079895 6098.0 237.092239 3451.0 237.12709 3891.0 239.1064 13374.0 240.076447 3516.0 241.085419 38808.0 241.121017 11347.0 243.100494 11695.0 245.081406 10508.0 247.095367 4038.0 249.076035 44870.0 250.099686 4821.0 254.090454 3074.0 255.104706 9584.0 255.137344 66570.0 257.153229 46481.0 259.096222 15803.0 259.127869 3043.0 265.121765 106086.0 267.055481 4971.0 267.086212 104552.0 275.163391 12336.0 283.132507 593961.0 301.143066 694739.0 319.153381 667751.0 319.187378 29074.0 319.223694 29775.0 319.297791 3372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111791 PEPMASS=301.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O5GMZ CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(=O)CCCC=Cc2c(O)cc(O)cc2C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3/b9-4+/t12-/m0/s1 INCHIAUX=IDRIRNCRDAJRDI-KFRNIWOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111791 SCANS=9357 55.018421 25130.0 55.05471 3282.0 65.501778 2607.0 67.05439 4766.0 69.070259 150385.0 71.049171 3802.0 73.135643 2959.0 79.054329 5113.0 85.059433 5916.0 85.064987 163364.0 91.05407 3081.0 93.070198 3778.0 95.085274 5513.0 97.058083 5067.0 97.06485 135689.0 105.069878 2957.0 105.660492 2830.0 107.085297 6004.0 109.100983 3233.0 113.774971 2918.0 115.075211 11303.0 117.069237 5127.0 119.085373 5235.0 121.100906 3124.0 123.043411 13732.0 125.096428 19414.0 129.068985 2886.0 131.085663 9320.0 133.100739 16063.0 137.096207 3049.0 141.069443 4045.0 145.101746 3877.0 150.054367 5506.0 157.064896 26206.0 159.079819 4598.0 161.059204 22147.0 162.852341 2875.0 163.038895 3228.0 163.073456 2897.0 165.018356 30645.0 169.064392 10138.0 173.059631 15294.0 175.038666 20691.0 175.074783 21976.0 177.054169 26156.0 177.091064 2632.0 181.819489 2438.0 185.059616 136742.0 187.075195 352298.0 189.054428 56399.0 189.090607 2844.0 191.033585 3538.0 195.115631 4203.0 197.059753 6124.0 199.074631 24730.0 201.054123 5336.0 201.090515 15301.0 203.069992 135591.0 203.104172 4907.0 205.08577 10937.0 211.074829 3934.0 213.054459 29729.0 213.091095 20715.0 213.127686 4865.0 214.061859 3827.0 215.07016 81898.0 215.106491 12541.0 217.08551 120122.0 223.076385 9840.0 225.090424 15239.0 227.070129 54564.0 227.095383 3914.0 227.106689 6374.0 228.078979 6480.0 229.085571 70557.0 231.064926 84983.0 231.100891 16460.0 233.080734 12911.0 236.081696 5005.0 237.090378 3392.0 237.126144 3443.0 239.105942 18181.0 241.085373 63798.0 241.118729 23935.0 243.101257 26111.0 245.079819 14949.0 250.098267 4157.0 254.09227 4175.0 255.102112 11083.0 255.137817 71547.0 257.153168 13759.0 259.096375 5424.0 265.121857 144696.0 273.148407 10557.0 282.209991 3203.0 283.132385 734410.0 301.142822 653067.0 304.856873 2992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111792 PEPMASS=635.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1O5GMZ CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(=O)CCCC=Cc2c(O)cc(O)cc2C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3/b9-4+/t12-/m0/s1 INCHIAUX=IDRIRNCRDAJRDI-KFRNIWOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111792 SCANS=9358 50.98724 2829.0 66.134598 2639.0 77.991096 3060.0 78.619118 2900.0 83.171967 2838.0 91.804947 2778.0 102.933823 3779.0 123.142677 3156.0 129.883316 2962.0 131.050003 3271.0 175.040619 17006.0 212.047928 2694.0 251.197342 3377.0 273.150177 15881.0 299.129944 6064.0 317.139313 455560.0 547.056274 2808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111793 PEPMASS=481.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=silibinin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111793 SCANS=9359 57.034019 32260.0 65.002876 7348.0 66.756638 4106.0 67.388809 3365.0 82.323387 2991.0 83.013542 34544.0 95.013763 35302.0 107.013733 24777.0 109.029167 5115.0 111.008873 15069.0 118.680641 3688.0 121.029282 18942.0 123.008812 18998.0 124.016327 19345.0 125.024246 937744.0 135.045273 4576.0 136.016342 4977.0 137.024536 12687.0 139.003418 13445.0 139.039093 4818.0 141.019302 3307.0 145.02919 4949.0 146.037155 16162.0 147.008362 15892.0 147.04451 15645.0 149.024521 27660.0 149.060654 5862.0 151.003464 146232.0 152.01123 208869.0 153.019058 42984.0 158.011673 3104.0 159.044922 19813.0 161.060745 15719.0 163.003601 6839.0 163.04007 4343.0 164.04808 15137.0 165.018829 24749.0 169.014404 3674.0 170.151093 3868.0 171.045349 14866.0 175.040207 7526.0 177.019653 7528.0 177.054626 4819.0 178.998291 301508.0 179.070557 39134.0 183.044327 3853.0 185.060394 7660.0 187.039734 38035.0 189.055511 7481.0 191.035019 19047.0 195.045334 3692.0 199.040298 3912.0 201.05661 15351.0 203.034897 4328.0 205.050461 5387.0 211.03981 6665.0 212.048553 4683.0 213.055237 20237.0 214.027756 4700.0 215.034836 47186.0 215.069489 3590.0 216.042801 19889.0 217.049927 13927.0 223.08757 4272.0 227.03479 16178.0 229.050064 52974.0 230.058304 6211.0 231.066528 5745.0 239.035339 7119.0 245.046494 13369.0 255.029922 27425.0 256.037292 6653.0 257.045441 103382.0 258.052643 40259.0 259.059967 6459.0 271.025391 5321.0 273.040283 122635.0 273.069885 4501.0 274.048676 17698.0 283.024811 63204.0 284.032593 54188.0 285.038788 24701.0 287.057983 3348.0 299.057922 3800.0 301.034973 579641.0 302.04184 34538.0 303.052612 5120.0 317.066254 3820.0 326.632355 3879.0 355.082458 24481.0 407.110901 4584.0 419.112732 5027.0 423.108063 24487.0 433.09198 17045.0 435.107208 44960.0 437.121826 25689.0 445.093323 6187.0 451.101654 64281.0 453.118774 262007.0 463.10318 170607.0 481.113861 3283628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111794 PEPMASS=483.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=silibinin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111794 SCANS=9360 52.071659 2882.0 92.379677 4716.0 98.396042 3006.0 102.046303 2991.0 103.053963 7443.0 104.286598 4464.0 111.0439 13385.0 119.049156 18336.0 121.02816 4904.0 121.06427 4271.0 122.833611 3420.0 123.043983 17236.0 123.900124 3242.0 124.003754 2872.0 124.051804 12702.0 127.039391 5164.0 130.041306 11818.0 131.04924 175767.0 133.028519 25627.0 133.064484 6395.0 135.044037 15611.0 137.059753 145074.0 139.039062 16743.0 147.04422 80028.0 149.010864 5506.0 149.023544 106411.0 149.059677 29634.0 150.067398 25722.0 151.037552 3138.0 151.075516 15425.0 153.018311 461857.0 159.0439 12984.0 161.059814 40181.0 162.067581 133430.0 163.075378 433170.0 165.054581 14732.0 167.034103 57541.0 171.028824 12116.0 177.017532 4199.0 177.054245 39696.0 179.07074 27987.0 180.078156 45181.0 195.028793 194182.0 201.053741 7591.0 203.034912 26683.0 213.054947 25109.0 215.032242 3516.0 221.059326 4592.0 223.075241 4129.0 227.033295 4886.0 229.049713 43512.0 231.065216 3425.0 239.070633 16436.0 241.049576 28333.0 241.083771 2865.0 242.055984 4058.0 251.070831 37161.0 253.085617 3337.0 255.06514 15965.0 257.043976 58642.0 259.095123 3974.0 269.046143 6212.0 269.080414 20396.0 271.064453 4373.0 271.095947 37117.0 279.065948 3199.0 281.081635 4994.0 283.060059 30632.0 283.096283 50434.0 285.039459 20061.0 285.074646 5219.0 287.053802 4766.0 295.059784 15151.0 295.095367 4477.0 301.071808 5616.0 301.106689 56455.0 303.052704 6115.0 309.07428 4943.0 311.054871 90783.0 313.070099 4876.0 315.049469 6503.0 321.076416 5173.0 323.054352 6191.0 329.065918 85452.0 341.066833 14834.0 359.081207 14040.0 363.087524 4922.0 379.11734 30704.0 387.08606 17644.0 391.116882 17687.0 407.112061 38612.0 409.124329 6107.0 415.079376 12749.0 417.09494 12319.0 419.111847 74740.0 429.096619 5261.0 433.092377 69893.0 435.107208 160834.0 437.123291 104400.0 447.107788 75847.0 453.118988 44939.0 465.117676 424575.0 483.128113 307058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111795 PEPMASS=963.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=silibinin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111795 SCANS=9361 96.32267 4060.0 125.024277 135495.0 151.003464 20747.0 152.011139 22240.0 178.998016 33301.0 179.07135 5294.0 207.747025 26011.0 257.044281 6536.0 258.052307 5396.0 273.040833 17431.0 284.033905 7858.0 301.035095 79196.0 317.922729 3943.0 435.11026 5830.0 453.117584 16767.0 463.103943 15066.0 481.113892 1071665.0 504.460999 5026.0 531.911255 4276.0 591.110229 4441.0 864.799194 4646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111796 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-5-4-9(24-2)6-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=ZBTFDTYEVFRKCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111796 SCANS=9362 53.828011 3819.0 56.190472 3494.0 60.542 3846.0 106.333603 3952.0 134.060913 27552.0 136.075775 14117.0 149.045715 6190.0 150.053711 6085.0 151.061569 28556.0 154.085938 81242.0 162.054764 22675.0 163.061401 7508.0 166.086212 208120.0 176.070969 32467.0 177.078644 91020.0 179.71434 4031.0 181.017731 492491.0 183.032623 8535.0 192.065063 15539.0 194.080917 123323.0 195.033493 2404509.0 208.004715 6057.0 213.043945 22358.0 222.170273 17562.0 223.02829 12718691.0 223.891891 18273.0 236.060486 17813.0 358.096588 3888.0 376.106903 1110121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111797 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-5-4-9(24-2)6-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=ZBTFDTYEVFRKCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111797 SCANS=9363 57.975368 6049.0 62.720749 2621.0 70.927231 2377.0 79.03006 15475.0 92.394569 3515.0 101.163437 3149.0 106.04097 10683.0 125.848503 3058.0 134.0233 4167.0 144.995255 2870.0 149.046951 718548.0 152.028809 41889.0 161.076126 2934.0 165.041763 25253.0 176.035492 29266.0 179.003983 20782.0 180.011353 979243.0 181.019165 438726.0 193.019363 55970.0 193.992203 30923.0 195.034927 246677.0 208.008759 4321.0 209.015396 35780.0 212.874969 3552.0 220.989288 5108.0 221.014023 189033.0 224.038788 199895.0 284.080566 4789.0 285.08667 6932.0 300.110229 186477.0 303.091888 3590.0 331.08963 13407.0 374.09317 2251481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111798 PEPMASS=398.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-5-4-9(24-2)6-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=ZBTFDTYEVFRKCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111798 SCANS=9364 63.47237 2597.0 77.73378 2740.0 82.399673 3524.0 91.881622 3159.0 92.380211 3935.0 104.291389 3157.0 130.404831 3348.0 141.94397 3211.0 173.043213 13611.0 175.894501 3429.0 204.007416 89776.0 212.161224 3738.0 213.038483 6568.0 216.063599 14572.0 217.015274 11454.0 245.010086 117537.0 383.065491 5202.0 398.088989 4557497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111799 PEPMASS=749.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-5-4-9(24-2)6-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=ZBTFDTYEVFRKCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111799 SCANS=9365 56.476341 2919.0 62.370178 2966.0 90.215042 2990.0 103.464317 3105.0 104.305801 3066.0 119.752373 3350.0 149.047104 33336.0 167.463303 3053.0 180.011475 50691.0 181.019409 17732.0 195.0336 5896.0 211.943192 3146.0 221.014252 12356.0 266.550415 3655.0 300.109161 7008.0 374.092957 228312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111800 PEPMASS=350.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=ZWMUXKYVXVJSLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111800 SCANS=9366 50.969292 2629.0 52.681198 2628.0 55.90723 2691.0 57.02879 3154.0 62.332741 3185.0 80.873077 2599.0 87.849487 3164.0 104.272011 4609.0 129.56813 2841.0 136.195602 3294.0 137.045593 4161.0 137.30928 3076.0 140.025925 39894.0 149.044998 5080.0 150.053589 5322.0 151.018341 3315.0 151.061569 21422.0 162.313232 3116.0 163.061172 7417.0 168.021576 3871.0 181.017532 279021.0 195.033234 1268029.0 202.558502 2937.0 209.06665 11051.0 213.04335 12788.0 223.028 5388923.0 234.838943 3426.0 236.059814 12014.0 332.036652 23383.0 350.046265 515414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111801 PEPMASS=348.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=ZWMUXKYVXVJSLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111801 SCANS=9367 73.952057 3009.0 79.030113 5655.0 101.345123 2355.0 106.040611 2892.0 118.652634 3552.0 149.047028 404169.0 152.029495 10255.0 157.660126 3477.0 162.001724 4787.0 164.057953 30412.0 164.999481 18444.0 165.04187 26589.0 169.983612 21119.0 179.003799 12879.0 180.011383 687442.0 181.019165 475143.0 193.019257 28878.0 195.034714 117335.0 197.97879 102067.0 221.014008 157746.0 253.908554 2640.0 259.72345 2551.0 266.966553 3584.0 274.050507 157579.0 305.025909 9553.0 312.056671 41584.0 348.032898 810022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111802 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=ZWMUXKYVXVJSLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111802 SCANS=9368 80.666718 2566.0 81.549797 2558.0 82.382042 3144.0 92.359093 3272.0 104.265427 3317.0 170.619034 2988.0 173.043365 11260.0 204.007263 81208.0 204.026749 4729.0 217.01651 4572.0 217.047012 2985.0 221.97644 2650.0 245.010193 17369.0 372.028198 4030053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111803 PEPMASS=205.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=farnesol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCCC(C)=CCO INCHI=InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ INCHIAUX=CRDAMVZIKSXKFV-YFVJMOTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111803 SCANS=9369 55.05455 20450.0 57.070278 36375.0 64.135536 2443.0 66.737846 2879.0 67.054451 30795.0 69.070198 126037.0 71.08564 18384.0 72.937843 2961.0 79.054413 27244.0 81.070053 375525.0 83.085678 83844.0 84.959953 26397.0 85.963303 4631.0 91.054153 3488.0 93.06987 163562.0 95.085533 359776.0 97.101128 93697.0 105.070107 2900.0 107.085373 245740.0 109.101051 402071.0 111.116768 47276.0 113.963539 115801.0 121.101059 1003403.0 123.116653 187123.0 123.12426 3888.0 125.132423 13950.0 130.933456 2783.0 131.974075 50952.0 135.116623 375089.0 137.132507 23967.0 138.549271 2623.0 147.116821 2836.0 149.023178 34817.0 149.132355 734526.0 154.989761 24023.0 162.972809 3612.0 163.147903 86102.0 163.976135 4787.0 170.956909 2554.0 177.163422 13488.0 180.983109 6360.0 181.986588 22196.0 187.148071 5025.0 205.194824 941215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111804 PEPMASS=400.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[6-amino-1-(4-methoxyphenyl)-2,4-dioxo(1,3-dihydropyrimidin-5-yl)][(3-chloro phenyl)amino]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-n2c(N)c(NC(O)=Nc3cccc(Cl)c3)c(O)nc2=O)cc1 INCHI=InChI=1S/C18H16ClN5O4/c1-28-13-7-5-12(6-8-13)24-15(20)14(16(25)23-18(24)27)22-17(26)21-11-4-2-3-10(19)9-11/h2-9H,20H2,1H3,(H2,21,22,26)(H,23,25,27) INCHIAUX=RRIMBVQOBXHVDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111804 SCANS=9370 55.96537 2104.0 71.024712 192388.0 80.964417 2662.0 81.009193 44165.0 92.385559 3529.0 97.004333 36855.0 98.03582 81301.0 124.015358 17958.0 126.011322 12492.0 148.342453 3118.0 151.007492 4850.0 157.98468 2921.0 177.066803 21563.0 181.017578 122727.0 189.054718 4153.0 204.077881 23277.0 208.028351 254578.0 208.802444 4873.0 208.826614 3910.0 215.033661 14750.0 220.073029 70766.0 224.023331 128447.0 230.058548 4323.0 234.007645 273922.0 247.083679 199771.0 251.034088 235147.0 273.06424 6004.0 287.060089 19034.0 303.226532 3597.0 357.076172 42575.0 373.07074 4089.0 400.081818 73272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111805 PEPMASS=402.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[6-amino-1-(4-methoxyphenyl)-2,4-dioxo(1,3-dihydropyrimidin-5-yl)][(3-chloro phenyl)amino]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-n2c(N)c(NC(O)=Nc3cccc(Cl)c3)c(O)nc2=O)cc1 INCHI=InChI=1S/C18H16ClN5O4/c1-28-13-7-5-12(6-8-13)24-15(20)14(16(25)23-18(24)27)22-17(26)21-11-4-2-3-10(19)9-11/h2-9H,20H2,1H3,(H2,21,22,26)(H,23,25,27) INCHIAUX=RRIMBVQOBXHVDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111805 SCANS=9371 56.477421 2990.0 57.361 2772.0 57.942879 3225.0 60.528439 2772.0 71.024231 21299.0 73.040009 5364.0 92.375252 3660.0 98.034897 41887.0 104.28241 4230.0 108.05674 15256.0 109.064507 4788.0 118.649277 4478.0 134.059937 56507.0 135.04364 5528.0 141.040604 217950.0 149.070831 60796.0 161.056992 5129.0 161.070877 77431.0 176.080536 3203.0 177.066483 6752.0 189.065521 4846.0 191.068146 15799.0 204.076416 17844.0 205.061661 3839.0 206.092148 137273.0 207.0755 5234.0 220.069901 4475.0 221.101227 3794.0 230.055161 22787.0 232.071198 21065.0 234.073364 5009.0 247.082336 417133.0 248.083801 4498.0 249.097916 5571676.0 250.118103 4738.0 273.89743 4353.0 275.077057 2186658.0 336.31546 3414.0 402.095612 578048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111806 PEPMASS=424.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[6-amino-1-(4-methoxyphenyl)-2,4-dioxo(1,3-dihydropyrimidin-5-yl)][(3-chloro phenyl)amino]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-n2c(N)c(NC(O)=Nc3cccc(Cl)c3)c(O)nc2=O)cc1 INCHI=InChI=1S/C18H16ClN5O4/c1-28-13-7-5-12(6-8-13)24-15(20)14(16(25)23-18(24)27)22-17(26)21-11-4-2-3-10(19)9-11/h2-9H,20H2,1H3,(H2,21,22,26)(H,23,25,27) INCHIAUX=RRIMBVQOBXHVDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111806 SCANS=9372 57.269329 3013.0 66.739594 3897.0 91.240601 2526.0 92.371788 3390.0 104.278763 3794.0 210.539993 3213.0 228.073471 5882.0 232.023636 14133.0 271.079498 247450.0 275.077911 5943.0 285.179321 2969.0 297.058838 703123.0 315.066772 6856.0 338.085388 13486.0 360.568268 35217.0 361.069824 3647.0 424.077301 2737899.0 433.073334 3540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111807 PEPMASS=532.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-bromophenyl)carbonylamino]-3-(4-methoxyphenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C28H26BrN3O3/c1-18-23(24-5-3-4-6-25(24)31-18)15-16-30-28(34)26(17-19-7-13-22(35-2)14-8-19)32-27(33)20-9-11-21(29)12-10-20/h3-14,17,31H,15-16H2,1-2H3,(H,30,34)(H,32,33)/b26-17- INCHIAUX=CXIUSTAMXYQEGY-ONUIUJJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111807 SCANS=9373 73.948708 4649.0 77.039192 5887.0 86.739647 4691.0 115.05442 8524.0 130.065231 22956.0 143.072815 128588.0 144.080154 18338.0 147.044525 6893.0 154.94928 12763.0 156.08078 21093.0 157.088425 37968.0 157.578888 12185.0 158.096222 17089946.0 158.616364 19832.0 173.107803 45193.0 174.519135 7215.0 175.122726 6956432.0 182.94368 6229470.0 183.591599 7063.0 184.940796 46181.0 192.064682 133696.0 201.102036 96723.0 220.060318 76671.0 275.005371 48395.0 303.00061 218310.0 330.010712 26222.0 332.026917 111205.0 358.006195 4770313.0 360.005371 56102.0 514.110229 25794.0 532.121643 1888689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111808 PEPMASS=530.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-bromophenyl)carbonylamino]-3-(4-methoxyphenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C28H26BrN3O3/c1-18-23(24-5-3-4-6-25(24)31-18)15-16-30-28(34)26(17-19-7-13-22(35-2)14-8-19)32-27(33)20-9-11-21(29)12-10-20/h3-14,17,31H,15-16H2,1-2H3,(H,30,34)(H,32,33)/b26-17- INCHIAUX=CXIUSTAMXYQEGY-ONUIUJJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111808 SCANS=9374 52.126652 3064.0 65.577293 2669.0 73.956848 3687.0 74.212471 2780.0 78.918556 700081.0 94.678993 2939.0 104.290237 4249.0 118.661789 3296.0 131.037872 31198.0 131.047119 3970.0 146.061646 4428.0 156.081863 29394.0 173.108383 145876.0 173.775528 3699.0 180.797714 3425.0 188.086426 4201.0 189.065964 4141.0 197.955734 94184.0 198.940247 3505.0 199.087509 48518.0 202.038498 6752.0 203.044662 6977.0 208.946808 27821.0 209.080032 14128.0 217.061707 52615.0 220.971451 3650.0 248.04303 6504.0 287.979034 408702.0 288.9888 4038.0 303.002411 277198.0 314.990021 58956.0 315.997589 6592.0 330.013763 21162.0 331.145325 14900.0 339.985382 148451.0 340.992981 6341.0 352.993103 69942.0 355.007599 253803.0 356.987091 4154.0 359.004639 16063.0 359.127533 41303.0 368.016388 16571.0 369.022369 5959.0 373.019348 35279.0 374.15152 30930.0 512.095093 27513.0 515.083618 16820.0 530.108521 3573561.0 530.937866 3844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111809 PEPMASS=554.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-bromophenyl)carbonylamino]-3-(4-methoxyphenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C28H26BrN3O3/c1-18-23(24-5-3-4-6-25(24)31-18)15-16-30-28(34)26(17-19-7-13-22(35-2)14-8-19)32-27(33)20-9-11-21(29)12-10-20/h3-14,17,31H,15-16H2,1-2H3,(H,30,34)(H,32,33)/b26-17- INCHIAUX=CXIUSTAMXYQEGY-ONUIUJJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111809 SCANS=9375 51.399979 4297.0 59.017342 4537.0 61.777039 3594.0 88.456444 3722.0 104.281883 4207.0 131.370605 4044.0 136.059586 3807.0 158.095749 70469.0 197.104538 102052.0 207.796219 21602.0 539.079285 20645.0 550.749817 25641.0 552.100708 6036.0 554.103943 21182062.0 557.491394 25645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111810 PEPMASS=576.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-bromophenyl)carbonylamino]-3-(4-methoxyphenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C28H26BrN3O3/c1-18-23(24-5-3-4-6-25(24)31-18)15-16-30-28(34)26(17-19-7-13-22(35-2)14-8-19)32-27(33)20-9-11-21(29)12-10-20/h3-14,17,31H,15-16H2,1-2H3,(H,30,34)(H,32,33)/b26-17- INCHIAUX=CXIUSTAMXYQEGY-ONUIUJJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111810 SCANS=9376 60.541481 2729.0 64.673393 2390.0 70.666412 2919.0 73.956482 3791.0 75.70771 2463.0 112.984947 4047.0 122.083008 2828.0 138.555466 2889.0 157.975098 3341.0 163.729416 2653.0 235.927185 2608.0 248.963516 2888.0 410.208496 2951.0 530.108093 36531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111811 PEPMASS=345.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Limocitrin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 INCHIAUX=IBXCKSUZOFKGSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111811 SCANS=9377 50.006641 2504.0 59.32991 3829.0 61.059448 2539.0 81.09687 3051.0 85.204437 2880.0 92.37809 2879.0 104.286911 3321.0 110.000801 3750.0 136.215286 3379.0 136.987015 11377.0 137.996017 8801.0 139.003204 5699.0 148.177261 3172.0 149.024109 15288.0 164.983017 38098.0 165.990509 31822.0 175.004135 8605.0 177.991852 4995.0 178.997696 4584.0 187.038635 4219.0 193.185104 3257.0 193.98555 5970.0 199.040024 14109.0 204.041321 5677.0 205.984772 10890.0 209.526398 6110.0 215.034439 13007.0 231.030487 3357.0 232.037643 40048.0 236.032196 15286.0 243.029846 40420.0 246.053986 31660.0 246.419067 3043.0 247.023865 3309.0 259.025604 41452.0 260.001068 3325.0 270.015594 12181.0 271.025208 62333.0 273.040619 19084.0 274.047455 14886.0 285.040436 25220.0 286.049225 5450.0 287.019348 54109.0 294.898529 3877.0 301.035583 20782.0 302.045837 3505.0 315.014801 377088.0 330.038422 2005000.0 345.061859 2960099.0 361.153442 3312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111812 PEPMASS=347.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Limocitrin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 INCHIAUX=IBXCKSUZOFKGSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111812 SCANS=9378 50.244431 3836.0 50.91523 3309.0 54.80159 3520.0 60.52121 3613.0 78.664948 4399.0 98.4748 4111.0 119.049637 3750.0 134.036575 8095.0 134.855011 4228.0 137.059967 7019.0 142.026642 6542.0 146.035004 3763.0 147.04451 22269.0 151.039215 38162.0 160.821884 4225.0 162.031143 16721.0 163.039032 3854.0 164.047424 6619.0 168.004913 14892.0 169.013367 45559.0 169.049652 21153.0 183.028702 56305.0 191.034805 6489.0 195.028305 15068.0 244.036835 16219.0 245.043396 14340.0 258.05191 4046.0 259.060028 17962.0 261.03952 20934.0 272.031158 66965.0 273.038574 20083.0 283.027832 4866.0 286.045044 27454.0 287.054535 36521.0 289.034088 181097.0 300.025665 269395.0 301.0336 530303.0 303.050049 29732.0 304.058594 43960.0 314.042908 32633.0 315.0495 183193.0 317.02887 160485.0 329.061829 7120.0 331.042664 44193.0 332.052002 4906174.0 345.407623 15875.0 347.075439 17052068.0 348.757751 8874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111813 PEPMASS=345.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Limocitrin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 INCHIAUX=IBXCKSUZOFKGSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111813 SCANS=9379 53.937481 2236.0 55.3937 2533.0 60.455601 2627.0 84.473663 2686.0 88.279457 2529.0 91.672112 2755.0 92.379013 2296.0 110.000847 4110.0 118.658279 2836.0 136.987854 3756.0 137.995605 2858.0 139.003632 4697.0 149.023834 5798.0 164.983383 19254.0 165.990738 13971.0 175.003235 4397.0 190.481888 2785.0 199.040451 5582.0 204.04097 3017.0 205.986755 3891.0 232.036865 17393.0 236.032593 11850.0 243.03067 22226.0 246.053986 20761.0 257.044708 3294.0 259.025482 18703.0 269.011841 3078.0 270.017792 5139.0 271.024811 32154.0 273.039429 5147.0 274.048828 3593.0 285.041687 13037.0 287.020813 23289.0 301.03717 11836.0 302.042969 3854.0 315.015106 193342.0 316.889343 3999.0 330.038635 1024750.0 344.879517 13339.0 345.062103 1444706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111814 PEPMASS=347.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Limocitrin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 INCHIAUX=IBXCKSUZOFKGSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111814 SCANS=9380 67.54744 2397.0 101.000679 2462.0 117.745651 2743.0 183.90126 2604.0 252.113586 2561.0 258.807068 2467.0 272.031525 5236.0 274.104523 2993.0 275.18985 2677.0 286.932434 10087.0 289.034149 16694.0 300.026764 25935.0 301.034485 52005.0 304.058075 2887.0 315.050049 13002.0 317.029266 21966.0 323.908173 10574.0 332.052307 474408.0 347.075836 1808734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111815 PEPMASS=488.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(7-chloro-2-methylindol- 3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl INCHI=InChI=1S/C20H20Cl3N3O3S/c1-11-12(13-5-4-6-15(21)19(13)25-11)7-8-24-20(27)14-9-18(17(23)10-16(14)22)30(28,29)26(2)3/h4-6,9-10,25H,7-8H2,1-3H3,(H,24,27) INCHIAUX=CFBUWVCUMBTSRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111815 SCANS=9381 73.95546 3038.0 84.729988 2909.0 91.520844 3143.0 104.288528 3149.0 121.064278 5311.0 131.748169 3105.0 153.981995 4759.0 156.080399 3977.0 157.08847 207381.0 161.094986 3575.0 164.024109 3439.0 177.034119 6645.0 188.951553 3637.0 190.040115 3419.0 191.04921 19324.0 192.057175 2457222.0 197.357605 3429.0 212.953369 4170.0 217.819458 2995.0 236.916534 22101.0 279.9599 47246.0 281.956329 14603.0 282.117126 3256.0 301.187103 3407.0 323.000366 24817.0 343.039124 3457.0 364.189697 4845.0 452.99881 3485.0 471.009369 14782.0 488.03537 1045681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111816 PEPMASS=486.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(7-chloro-2-methylindol- 3-yl)ethyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl INCHI=InChI=1S/C20H20Cl3N3O3S/c1-11-12(13-5-4-6-15(21)19(13)25-11)7-8-24-20(27)14-9-18(17(23)10-16(14)22)30(28,29)26(2)3/h4-6,9-10,25H,7-8H2,1-3H3,(H,24,27) INCHIAUX=CFBUWVCUMBTSRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111816 SCANS=9382 57.83889 2561.0 60.55331 2676.0 64.970123 3605.0 66.759903 3286.0 70.972717 2612.0 73.971359 3334.0 92.399101 3823.0 96.019569 2574.0 104.308823 3215.0 144.961777 12571.0 146.961655 6514.0 208.332352 15391.0 208.923767 39363.0 233.048859 511421.0 237.951859 3538.0 246.445602 2828.0 251.966019 196575.0 264.349762 2706.0 294.973785 4197.0 295.955811 19445.0 349.944214 2912.0 446.178009 3172.0 450.046448 37557.0 486.021942 1963297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111817 PEPMASS=532.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(7-chloro-2-methylindol- 3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl INCHI=InChI=1S/C20H20Cl3N3O3S/c1-11-12(13-5-4-6-15(21)19(13)25-11)7-8-24-20(27)14-9-18(17(23)10-16(14)22)30(28,29)26(2)3/h4-6,9-10,25H,7-8H2,1-3H3,(H,24,27) INCHIAUX=CFBUWVCUMBTSRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111817 SCANS=9383 73.968262 3342.0 80.526207 2406.0 82.417397 2736.0 86.151512 2541.0 86.485382 2379.0 92.394821 4278.0 102.622513 2712.0 104.306999 2757.0 124.037338 2526.0 126.865807 2384.0 158.006256 3289.0 233.048264 17250.0 251.965302 4097.0 290.953857 2550.0 378.212372 3308.0 405.024017 2759.0 486.021149 115691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111818 PEPMASS=510.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(7-chloro-2-methylindol- 3-yl)ethyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl INCHI=InChI=1S/C20H20Cl3N3O3S/c1-11-12(13-5-4-6-15(21)19(13)25-11)7-8-24-20(27)14-9-18(17(23)10-16(14)22)30(28,29)26(2)3/h4-6,9-10,25H,7-8H2,1-3H3,(H,24,27) INCHIAUX=CFBUWVCUMBTSRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111818 SCANS=9384 73.956253 4176.0 89.810463 3908.0 102.982353 3780.0 104.290253 4753.0 138.005478 4066.0 156.081039 6469.0 157.08847 61719.0 157.979095 4845.0 158.091873 14535.0 169.090118 3528.0 192.057129 226433.0 193.06076 43544.0 194.054047 159208.0 194.072983 5683.0 195.057053 22473.0 211.389191 3909.0 219.996994 3453.0 229.00322 15661.0 230.000015 7266.0 273.499512 17060.0 274.49884 4224.0 282.504395 21021.0 283.005585 7732.0 283.502869 15780.0 283.951538 4768.0 284.007568 4291.0 286.007141 4608.0 303.177856 4412.0 315.74176 3832.0 324.906219 4086.0 326.999786 4849.0 328.994141 8088.0 402.008728 5752.0 421.018616 5270.0 438.98645 39339.0 439.989075 14325.0 440.981659 27930.0 456.996094 6267.0 458.989136 5322.0 482.029297 16296.0 483.030426 4705.0 484.027924 7512.0 492.010254 7165.0 493.030609 6212.0 507.038849 5448.0 509.508514 705752.0 510.015686 9201483.0 510.505432 406172.0 513.023865 6105.0 528.028259 286376.0 545.997498 6143.0 551.043884 401868.0 552.045044 5495.0 586.135681 4076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111819 PEPMASS=482.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo [4.4.0]dec-3-yl]prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C28H35NO6/c1-32-20-10-11-21(24(18-20)34-3)27-22-7-5-6-14-28(22,31)15-16-29(27)26(30)13-9-19-8-12-23(33-2)25(17-19)35-4/h8-13,17-18,22,27,31H,5-7,14-16H2,1-4H3/b13-9+ INCHIAUX=SOXDNXJXFYXTBP-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111819 SCANS=9385 54.58839 2802.0 96.587761 3265.0 136.111618 5402.0 148.051483 12673.0 151.075378 24271.0 153.06517 3237.0 154.122498 97868.0 160.052383 6046.0 163.075455 76856.0 176.046707 14066.0 191.07019 3400636.0 234.111435 25546.0 274.179382 12149.0 283.481537 3118.0 292.191772 3248.0 344.185089 990671.0 383.513824 3582.0 434.164154 2856.0 464.24057 14667.0 482.253265 145761.0 482.33255 4860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111820 PEPMASS=504.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo [4.4.0]dec-3-yl]prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C28H35NO6/c1-32-20-10-11-21(24(18-20)34-3)27-22-7-5-6-14-28(22,31)15-16-29(27)26(30)13-9-19-8-12-23(33-2)25(17-19)35-4/h8-13,17-18,22,27,31H,5-7,14-16H2,1-4H3/b13-9+ INCHIAUX=SOXDNXJXFYXTBP-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111820 SCANS=9386 79.671501 2460.0 82.967407 2448.0 121.755951 2634.0 138.108398 2690.0 215.50798 3217.0 288.364349 2840.0 360.404327 2951.0 489.220612 3519.0 504.23526 1436595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111821 PEPMASS=261.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[N-(2-indol-3-ylethyl)carbamoyl]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) INCHIAUX=FMXUSNAWMLGDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111821 SCANS=9387 51.614929 3001.0 56.341202 3429.0 73.028648 8571.0 77.039169 5184.0 89.038963 4033.0 100.039291 55128.0 101.0233 97887.0 104.277077 4526.0 106.178123 3602.0 115.054268 5352.0 116.048576 4400.0 117.069832 31902.0 118.049873 92455.0 118.064873 7368.0 126.054688 6541.0 132.080582 20526.0 136.201035 4311.0 143.072784 34248.0 144.080673 15173605.0 156.081543 3619.0 161.107162 237286.0 170.096329 12595.0 198.090851 22072.0 210.262192 12910.0 214.085587 7341.0 217.50827 8341.0 225.101883 5961.0 226.085983 30686.0 232.096161 27911.0 237.908539 18411.0 243.112411 2985243.0 244.096512 102911.0 261.122894 1978044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111822 PEPMASS=259.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[N-(2-indol-3-ylethyl)carbamoyl]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) INCHIAUX=FMXUSNAWMLGDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111822 SCANS=9388 55.994869 2369.0 58.849319 2617.0 67.957527 2527.0 69.75412 2268.0 72.045197 209163.0 98.024818 1816374.0 99.008987 21555.0 99.015221 2923.0 102.948624 2986.0 116.035263 24876.0 130.066452 3192.0 146.939377 13125.0 155.10817 4052.0 159.092957 50668.0 171.711853 2810.0 174.998566 3369.0 190.928665 5701.0 192.989563 3106.0 196.747681 2751.0 197.109039 4231.0 209.763718 4653.0 209.782623 4335.0 215.119141 86101.0 223.087494 12709.0 241.098526 419565.0 259.10907 1466819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111823 PEPMASS=283.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[N-(2-indol-3-ylethyl)carbamoyl]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) INCHIAUX=FMXUSNAWMLGDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111823 SCANS=9389 51.129391 2705.0 66.738586 3092.0 74.296043 2625.0 75.950462 2560.0 76.764091 2672.0 123.005203 33829.0 183.089096 974698.0 238.575592 2954.0 241.885391 3571.0 259.894714 4454.0 283.104797 3808490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111824 PEPMASS=519.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[N-(2-indol-3-ylethyl)carbamoyl]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) INCHIAUX=FMXUSNAWMLGDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111824 SCANS=9390 60.298618 2655.0 72.045097 16479.0 82.404343 2682.0 98.024727 236532.0 116.035172 3173.0 120.581383 2480.0 130.035965 2891.0 135.822693 2229.0 208.848419 11165.0 214.401291 2807.0 215.118805 15101.0 220.6521 3213.0 241.098465 43305.0 248.355957 2823.0 259.108734 699112.0 303.618896 3383.0 468.463684 2483.0 473.02066 3835.0 485.839264 2771.0 519.223816 15631.0 544.222961 3477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111825 PEPMASS=398.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(9-3-2-7(18)4-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=HMZGZQPMJLEENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111825 SCANS=9391 58.30547 2931.0 60.883331 3054.0 61.22448 2832.0 66.748138 3659.0 67.018143 17280.0 75.033173 2991.0 124.01535 5168.0 130.266693 3172.0 136.221329 3980.0 149.026611 3096.0 172.955582 33424.0 207.970505 3984.0 215.605682 3317.0 220.02504 4780.0 235.015152 7160.0 252.049591 17381.0 263.010345 2921943.0 264.018585 129831.0 265.025909 198553.0 285.019348 8220.0 288.019043 5261.0 289.982971 4400.0 291.992004 17940.0 294.992065 51677.0 298.948273 5497.0 298.986877 178926.0 299.994781 221115.0 302.022369 4238.0 312.00354 3560.0 313.017792 3654.0 319.987885 28562.0 322.986816 16097.0 325.003174 6050.0 330.015503 22021.0 331.023865 14175.0 337.997925 32500.0 344.029572 3971.0 347.982391 50407.0 352.997345 265180.0 362.042389 4548.0 365.992676 2284371.0 380.009094 16663.0 380.991943 13375.0 384.004333 13353.0 398.019012 4367510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111826 PEPMASS=396.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(9-3-2-7(18)4-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=HMZGZQPMJLEENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111826 SCANS=9392 50.478958 2656.0 65.998161 348135.0 66.756973 3410.0 72.651939 2601.0 79.934967 2820.0 82.416344 2689.0 83.013847 3014.0 98.024834 1585095.0 99.008728 3217.0 111.84726 2649.0 134.329926 2722.0 136.237686 3016.0 141.019516 110596.0 159.641296 2370.0 162.135178 2358.0 185.434296 2428.0 191.947113 5297.0 268.028961 2789.0 296.972656 5282.0 363.979004 12413.0 377.994873 16017.0 396.005035 67413.0 396.108765 3983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111827 PEPMASS=422.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)18-13-21(27)25(19-7-5-4-6-17(18)19)14-20(26)24-16-10-8-15(2)9-11-16/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=QBLGQLLWUIOQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111827 SCANS=9393 93.268723 2434.0 104.295723 2570.0 118.402428 2340.0 119.135834 2385.0 119.352837 2288.0 130.066391 2817.0 130.100998 2311.0 143.567688 2412.0 144.045593 63879.0 158.061584 2972.0 160.041199 2894.0 176.07103 4238.0 199.123688 27167.0 201.102951 3265.0 213.103485 14511.0 229.098572 9740.0 243.113831 4293.0 269.094635 3052.0 275.105103 2878.0 291.11441 18375.0 376.166748 306636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111828 PEPMASS=400.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)18-13-21(27)25(19-7-5-4-6-17(18)19)14-20(26)24-16-10-8-15(2)9-11-16/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=QBLGQLLWUIOQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111828 SCANS=9394 55.219131 2908.0 104.27079 3326.0 108.271698 3457.0 118.640312 3912.0 175.839859 2822.0 188.186386 3333.0 200.120605 3126.0 243.113464 3580.0 271.107025 12586.0 292.815887 2760.0 293.088226 6537.0 382.151642 34573.0 400.162354 5044924.0 418.172943 12584.0 422.146729 3855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111829 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)18-13-21(27)25(19-7-5-4-6-17(18)19)14-20(26)24-16-10-8-15(2)9-11-16/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=QBLGQLLWUIOQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111829 SCANS=9395 54.108662 2481.0 54.704632 3162.0 59.013222 2512.0 93.58783 2612.0 94.075699 2483.0 96.375137 2959.0 98.35067 2940.0 100.07663 3202.0 106.066254 12993.0 116.050636 10733.0 116.373779 3078.0 128.05072 27515.0 129.493271 3049.0 130.06633 51701.0 132.045471 13084.0 136.216721 3039.0 142.06665 5606.0 144.045578 681407.0 146.061554 24878.0 156.043106 3126.0 156.069458 17822.0 157.077057 3717.0 158.048309 34897.0 158.061401 73845.0 160.040512 102798.0 161.247437 3096.0 176.071808 40737.0 184.040604 13186.0 197.10849 24806.0 199.124161 228470.0 201.103668 109766.0 202.051498 34798.0 213.103485 133754.0 213.126694 4396.0 215.118942 35834.0 227.083374 3313.0 229.098312 143063.0 229.124451 4946.0 231.113388 4791.0 243.113815 81805.0 245.093079 109151.0 257.913116 3487.0 269.093262 99609.0 275.103943 114122.0 287.105133 4607.0 289.099426 4441.0 291.114227 344668.0 314.561127 3352.0 323.102814 16412.0 335.101624 5022.0 339.931854 2978.0 376.166931 1326901.0 696.157593 3080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111830 PEPMASS=378.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)18-13-21(27)25(19-7-5-4-6-17(18)19)14-20(26)24-16-10-8-15(2)9-11-16/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=QBLGQLLWUIOQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111830 SCANS=9396 55.309319 2232.0 61.993408 2767.0 69.730919 2574.0 73.946617 3406.0 74.533386 2301.0 91.418404 2679.0 130.065033 29923.0 143.554321 2284.0 146.060043 30481.0 146.944321 2446.0 158.060135 50088.0 186.054367 4040.0 201.064728 3080.0 231.112228 54282.0 243.112381 326969.0 271.107086 1062225.0 284.139435 6223.0 378.19458 5144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111831 PEPMASS=442.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methyl-6-oxo-1,4,5-trihydropy ridine-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(O)=NC(C)=C2C(=O)OC(C)C)c(Br)c(OC)c1OC INCHI=InChI=1S/C19H24BrNO6/c1-9(2)27-19(23)15-10(3)21-14(22)8-11(15)12-7-13(24-4)17(25-5)18(26-6)16(12)20/h7,9,11H,8H2,1-6H3,(H,21,22) INCHIAUX=SQABHXFPYWKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111831 SCANS=9397 50.652611 2994.0 53.039131 6441.0 57.674561 3720.0 65.039207 3783.0 68.049911 6818.0 74.298424 4161.0 80.049606 13912.0 82.065201 26182.0 82.396309 3708.0 92.04953 4910.0 93.033371 5344.0 95.012917 4343.0 108.044487 37593.0 110.060112 303694.0 112.039162 5881.0 136.039398 904869.0 137.023605 45346.0 138.05545 13163.0 153.557587 3436.0 154.049911 4255906.0 173.802994 3445.0 187.100098 3577.0 196.096863 3511159.0 220.072876 13109.0 228.10173 14345.0 229.1091 14658.0 230.081299 3267.0 231.973267 6317.0 242.081543 12668.0 246.07547 4286.0 246.996216 6716.0 261.098938 4938.0 270.07605 6989.0 272.0914 68274.0 272.975067 4962.0 274.107605 7743.0 276.12384 20223.0 285.098969 13921.0 288.086517 173977.0 302.10199 72559.0 303.070831 6155.0 320.110077 7136.0 321.119781 5340.0 322.992096 6991.0 325.97934 5357.0 340.017273 19467.0 341.002014 13319.0 363.167511 7339.0 382.028168 102016.0 400.040741 24885.0 442.085724 590649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111832 PEPMASS=464.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methyl-6-oxo-1,4,5-trihydropy ridine-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(O)=NC(C)=C2C(=O)OC(C)C)c(Br)c(OC)c1OC INCHI=InChI=1S/C19H24BrNO6/c1-9(2)27-19(23)15-10(3)21-14(22)8-11(15)12-7-13(24-4)17(25-5)18(26-6)16(12)20/h7,9,11H,8H2,1-6H3,(H,21,22) INCHIAUX=SQABHXFPYWKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111832 SCANS=9398 123.017891 2414.0 154.810104 2398.0 173.022202 3329.0 180.681915 2661.0 182.028015 3437.0 211.060135 2794.0 327.545624 2986.0 339.555145 3755.0 463.56189 20242.0 464.067596 1141439.0 482.080078 33965.0 505.094452 68907.0 653.23999 3239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111833 PEPMASS=410.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-11-24-22(29)16-12-21(28)26(19-10-5-4-7-15(16)19)13-20(27)25-18-9-6-8-17(23)14(18)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=ZVPPRZPMYBPJIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111833 SCANS=9399 59.0135 17140.0 60.544449 3439.0 66.75116 3434.0 86.060944 4684.0 92.050507 16024.0 100.076881 4342.0 106.171898 3293.0 115.055733 3331.0 116.050377 42435.0 118.670464 3718.0 128.050598 152729.0 130.066147 222800.0 131.037338 4828.0 132.045853 43145.0 140.027176 90838.0 142.066437 21187.0 143.0616 3129.0 144.045395 178596.0 144.081696 14701.0 156.069443 50478.0 157.053696 3495.0 157.076981 32083.0 158.048294 147364.0 158.061325 250463.0 160.040329 206291.0 166.005814 3808.0 172.040131 23001.0 174.055847 16147.0 176.071671 126632.0 182.048737 3734.0 183.092438 14664.0 184.040222 75042.0 197.10849 57740.0 199.123993 532455.0 200.108765 5702.0 201.103256 164309.0 202.050598 53645.0 213.103287 348202.0 215.118851 68971.0 225.10376 7627.0 227.082443 3770.0 229.098068 320377.0 231.114578 23220.0 243.113815 171454.0 243.142166 6257.0 245.093201 168535.0 267.070312 4413.0 269.092926 96809.0 275.104034 179396.0 286.304962 3447.0 287.105133 6423.0 306.391663 3429.0 325.074921 381153.0 325.645172 3488.0 335.143463 3263.0 410.127747 3492136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111834 PEPMASS=456.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-11-24-22(29)16-12-21(28)26(19-10-5-4-7-15(16)19)13-20(27)25-18-9-6-8-17(23)14(18)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=ZVPPRZPMYBPJIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111834 SCANS=9400 50.216709 2438.0 59.013241 3013.0 61.793468 2538.0 70.85865 2525.0 80.815063 2519.0 84.130569 2520.0 88.877388 2685.0 110.816849 2673.0 116.050636 5488.0 118.660873 3377.0 128.050797 11200.0 128.649277 2716.0 130.066208 31981.0 132.045425 11410.0 140.027191 17475.0 142.065735 2658.0 144.04541 29213.0 156.069244 5941.0 158.048157 18615.0 158.061218 35651.0 160.040375 22729.0 176.071487 23751.0 184.040237 11928.0 197.108871 9872.0 199.124069 124926.0 201.103851 18558.0 202.050385 10247.0 209.483673 8924.0 213.103256 74601.0 215.119095 15613.0 229.098312 39375.0 231.114456 3398.0 243.112656 27426.0 245.093155 16160.0 269.09314 13920.0 275.103851 12900.0 324.657593 3131.0 325.074066 35894.0 329.601044 2983.0 410.127594 1144802.0 463.229553 3053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111835 PEPMASS=412.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-11-24-22(29)16-12-21(28)26(19-10-5-4-7-15(16)19)13-20(27)25-18-9-6-8-17(23)14(18)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=ZVPPRZPMYBPJIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111835 SCANS=9401 52.353901 2676.0 52.985458 2748.0 56.464211 3006.0 60.61697 2420.0 70.065681 15024.0 73.949753 3581.0 104.798271 3391.0 121.926949 3553.0 124.938339 3183.0 128.04985 5534.0 130.043503 2798.0 130.065125 104478.0 136.380615 2795.0 144.04451 15867.0 146.060059 106855.0 156.044159 3311.0 157.076447 6113.0 158.060013 158306.0 168.592819 3235.0 173.07135 5608.0 186.055267 16870.0 199.122665 3699.0 201.066132 21060.0 213.184845 2857.0 215.116455 24342.0 231.112503 221847.0 239.876831 3172.0 243.112579 962707.0 271.107361 3359022.0 284.138458 35394.0 286.370667 3305.0 328.483063 3520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111836 PEPMASS=434.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-11-24-22(29)16-12-21(28)26(19-10-5-4-7-15(16)19)13-20(27)25-18-9-6-8-17(23)14(18)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=ZVPPRZPMYBPJIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111836 SCANS=9402 59.905651 2796.0 60.4259 3092.0 63.378361 3019.0 82.398949 4078.0 85.356422 3876.0 92.380478 3320.0 104.285477 3053.0 125.81073 3359.0 131.917145 3261.0 136.20726 3701.0 230.181519 3863.0 243.112839 12651.0 271.108032 14721.0 416.11557 14462.0 434.12381 8419898.0 452.132446 7702.0 456.106995 7226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111837 PEPMASS=511.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[2-(4-chloroph enoxy)ethyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H24Cl2N2O4/c1-17-23(16-26(32)30-13-14-35-21-9-7-20(29)8-10-21)24-15-22(34-2)11-12-25(24)31(17)27(33)18-3-5-19(28)6-4-18/h3-12,15H,13-14,16H2,1-2H3,(H,30,32) INCHIAUX=ZYIQRBKTUUCHQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111837 SCANS=9403 51.023411 16481.0 55.017799 3400.0 59.649059 2972.0 64.485001 3160.0 70.364937 3053.0 84.215927 3316.0 86.999603 24126.0 90.97644 3628.0 107.590874 3267.0 110.999008 3147.0 113.704643 3129.0 118.720833 2928.0 129.009705 6086.0 138.994385 2302937.0 139.418808 3469.0 151.502426 2936.0 172.052078 98831.0 174.091553 27602.0 202.086212 4870.0 214.062347 3883.0 263.150848 4521.0 270.068298 43890.0 294.774139 3433.0 298.062592 14999.0 312.077637 357888.0 340.073669 15988.0 383.113831 56130.0 398.905975 3300.0 469.108368 6050.0 493.106354 50359.0 511.117798 1361504.0 511.264984 123366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111838 PEPMASS=555.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[2-(4-chloroph enoxy)ethyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H24Cl2N2O4/c1-17-23(16-26(32)30-13-14-35-21-9-7-20(29)8-10-21)24-15-22(34-2)11-12-25(24)31(17)27(33)18-3-5-19(28)6-4-18/h3-12,15H,13-14,16H2,1-2H3,(H,30,32) INCHIAUX=ZYIQRBKTUUCHQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111838 SCANS=9404 50.57412 2540.0 55.036831 3067.0 57.597809 2815.0 68.995201 3060.0 69.212738 2716.0 73.986183 2596.0 79.88768 2729.0 88.998169 2535.0 93.820572 3044.0 107.63385 2435.0 111.830078 3133.0 126.995583 833118.0 134.699341 2755.0 154.990463 100938.0 243.114777 5144.0 249.961945 2735.0 263.845123 3214.0 371.117004 186913.0 509.10434 135132.0 554.982666 5836.0 554.999207 6497.0 555.109619 115455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111839 PEPMASS=533.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[2-(4-chloroph enoxy)ethyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H24Cl2N2O4/c1-17-23(16-26(32)30-13-14-35-21-9-7-20(29)8-10-21)24-15-22(34-2)11-12-25(24)31(17)27(33)18-3-5-19(28)6-4-18/h3-12,15H,13-14,16H2,1-2H3,(H,30,32) INCHIAUX=ZYIQRBKTUUCHQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111839 SCANS=9405 66.778976 3514.0 158.062164 3190.0 216.107758 3180.0 283.671936 3033.0 533.099609 2526881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111840 PEPMASS=545.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[2-(4-chloroph enoxy)ethyl]acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H24Cl2N2O4/c1-17-23(16-26(32)30-13-14-35-21-9-7-20(29)8-10-21)24-15-22(34-2)11-12-25(24)31(17)27(33)18-3-5-19(28)6-4-18/h3-12,15H,13-14,16H2,1-2H3,(H,30,32) INCHIAUX=ZYIQRBKTUUCHQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111840 SCANS=9406 59.121239 2521.0 70.582672 2768.0 73.99144 3050.0 82.438873 2957.0 104.339684 4402.0 114.055496 2816.0 118.71183 3059.0 125.56115 2467.0 126.995438 4057.0 128.992584 3522.0 130.71106 2495.0 135.87883 2662.0 138.457108 2723.0 154.990204 10608.0 156.987137 11611.0 168.053284 2933.0 208.290497 5303.0 208.313171 8475.0 303.255768 2969.0 332.052582 6275.0 416.556702 3081.0 544.983948 15728.0 545.08075 290994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111841 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Artemisinin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3 INCHIAUX=BLUAFEHZUWYNDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111841 SCANS=9407 50.823391 3268.0 55.018478 7410.0 55.054981 16896.0 57.034111 19862.0 57.070301 5466.0 62.47076 3910.0 65.424454 4067.0 67.054573 70317.0 69.033913 68106.0 69.070297 28923.0 71.045174 7454.0 71.049477 155680.0 71.053841 5603.0 77.039543 5502.0 79.054543 40169.0 81.070084 93469.0 82.380447 4114.0 83.049332 53246.0 83.085854 14065.0 84.960213 4902.0 85.028664 22615.0 85.064987 55954.0 86.077629 3485.0 87.044121 4760.0 88.178101 4000.0 91.054169 49809.0 93.069946 224406.0 93.076561 7454.0 95.049202 157093.0 95.085587 335944.0 97.064842 116071.0 99.044083 96715.0 99.080353 4364.0 101.059647 8266.0 104.261292 5783.0 105.069839 170932.0 107.049004 39956.0 107.085426 215364.0 109.06472 134257.0 109.101334 44987.0 110.810471 4350.0 111.044113 29649.0 111.080368 73474.0 113.059517 50109.0 117.06958 39884.0 119.077744 5132.0 119.085533 216600.0 121.064697 224455.0 121.091339 5708.0 121.101143 167480.0 123.044113 78709.0 123.080368 686227.0 125.059624 120028.0 125.069313 6191.0 125.095963 54144.0 128.062317 4766.0 129.056 4213.0 129.070068 14262.0 130.077393 5436.0 131.085464 276583.0 133.064835 75765.0 133.101166 235879.0 135.044067 44190.0 135.080338 196975.0 135.116684 78810.0 137.059814 38911.0 137.09613 62618.0 139.075684 46000.0 139.112167 6484.0 141.054184 16480.0 141.09082 22378.0 142.078201 5205.0 143.070618 20979.0 143.085632 94945.0 144.093796 5957.0 145.065399 28576.0 145.101059 301944.0 146.072906 4000.0 147.080368 152588.0 147.116684 39691.0 148.088058 7685.0 149.059662 21931.0 149.096039 422796.0 149.132202 44328.0 151.038162 5819.0 151.075302 188216.0 151.111496 46398.0 152.083389 18866.0 153.054642 41125.0 153.091125 46062.0 155.085327 29068.0 157.085968 146191.0 157.101227 67276.0 158.073685 6199.0 158.109039 15969.0 159.065567 7735.0 159.08046 151079.0 159.116699 305965.0 161.096008 500857.0 161.131805 52256.0 162.104279 15494.0 163.075623 89515.0 163.111588 232284.0 163.147644 48251.0 164.083252 14620.0 165.090866 99748.0 167.106476 56591.0 168.09288 20286.0 169.085785 14953.0 169.101288 25784.0 171.080261 46675.0 171.115662 4315.0 172.087677 36492.0 173.0961 373920.0 173.132278 321593.0 174.104614 25664.0 175.075302 35636.0 175.111694 43618.0 175.148209 17439.0 177.090897 287346.0 177.127289 237274.0 178.097061 4500.0 179.106537 351005.0 181.122177 62748.0 183.100754 17626.0 183.116913 110734.0 185.095886 6006.0 185.132385 20890.0 186.10408 21503.0 187.075516 16124.0 187.111618 232255.0 189.09082 406671.0 189.128891 14399.0 191.106689 452329.0 191.142731 396090.0 193.085388 24718.0 193.1026 6895.0 195.101578 69367.0 195.136597 5621.0 196.088409 15443.0 201.127228 774251.0 203.107956 26458.0 203.14296 85260.0 205.088287 10485.0 205.122131 421985.0 207.10141 394677.0 209.117081 66514.0 209.152145 31571.0 211.11174 96230.0 217.121536 4328.0 219.137848 1577421.0 221.153427 23562.0 223.132706 60001.0 229.122101 619193.0 235.132874 78124.0 237.148239 457615.0 237.176605 6354.0 247.132553 1585086.0 264.026672 3541.0 265.143127 4799911.0 266.264374 5188.0 286.881836 3540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111842 PEPMASS=283.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Artemisinin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3 INCHIAUX=BLUAFEHZUWYNDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111842 SCANS=9408 55.054771 6776.0 57.03405 16698.0 57.070419 5362.0 62.187931 3254.0 65.039017 3911.0 67.054543 46811.0 69.033867 55382.0 69.070183 26647.0 71.049454 98121.0 79.054573 29871.0 81.070137 136274.0 82.380836 4890.0 83.049393 42886.0 83.085854 13380.0 84.959717 3985.0 85.028633 90580.0 85.065041 75590.0 91.054291 37969.0 93.069969 177295.0 95.049217 106349.0 95.08564 245673.0 97.064796 80953.0 97.101044 4133.0 99.04409 139803.0 99.080437 4766.0 101.022987 4438.0 101.059471 7094.0 103.039093 7770.0 104.964043 4415.0 105.069839 170605.0 107.04908 29922.0 107.085457 195394.0 109.064911 84326.0 109.100838 42735.0 111.04425 36797.0 111.080421 66817.0 113.059631 114965.0 113.067963 5656.0 117.069603 35620.0 119.048813 4863.0 119.08551 270101.0 119.095253 8805.0 121.064796 84600.0 121.101151 271255.0 123.043953 51172.0 123.080399 331810.0 123.116852 3991.0 125.059937 50583.0 125.096092 696740.0 128.062515 4032.0 129.054642 7224.0 129.069885 7135.0 131.085556 229917.0 133.06485 71933.0 133.101196 202221.0 135.044128 108751.0 135.080246 96095.0 135.0914 5597.0 135.116745 110084.0 135.128067 4633.0 136.180344 3954.0 137.060089 28229.0 137.09613 43610.0 139.075363 49162.0 139.111557 21299.0 141.05484 34673.0 141.069702 5494.0 141.09053 30146.0 143.070526 23485.0 143.085464 85000.0 144.093384 15777.0 145.064758 26252.0 145.101151 439870.0 146.10907 6133.0 147.080292 136453.0 147.11676 54168.0 148.088104 21771.0 149.059662 21775.0 149.09613 372207.0 149.132385 95985.0 151.037903 6369.0 151.075287 163729.0 151.111908 70078.0 153.05484 14610.0 153.091248 4573.0 155.08493 32534.0 157.085785 162992.0 157.101089 48111.0 157.94426 4944.0 158.072723 18705.0 158.108963 14248.0 159.065094 298882.0 159.08049 184190.0 159.116714 287739.0 160.087006 3581.0 161.096039 266535.0 161.132141 38980.0 163.075607 76737.0 163.111679 235413.0 163.147507 35777.0 165.09108 97542.0 165.126816 4635.0 167.070389 8297.0 167.106628 80576.0 168.093384 16864.0 169.085388 18100.0 169.101044 8418.0 171.080338 52109.0 172.087875 16866.0 173.0961 690416.0 173.132217 337380.0 174.104248 27385.0 175.075348 21511.0 175.111481 33932.0 175.148041 38308.0 177.090973 191792.0 177.127426 264922.0 179.106598 125198.0 179.142929 5249.0 181.103912 5821.0 181.122177 140335.0 183.101044 21609.0 183.116852 93260.0 185.080185 4543.0 185.132339 15889.0 186.103867 15376.0 187.075851 7228.0 187.111801 170643.0 189.090927 223103.0 189.127502 7201.0 191.106659 483612.0 191.142639 358030.0 193.085495 15157.0 193.103119 5395.0 193.121658 6663.0 195.101685 42661.0 195.137405 49416.0 196.088547 6634.0 197.117676 8088.0 201.127319 917500.0 203.106674 16830.0 203.142868 122530.0 205.122208 383183.0 207.101486 202969.0 207.136292 6420.0 209.117203 134782.0 209.152206 47042.0 211.111694 76322.0 213.112106 6008.0 219.137878 1390257.0 221.153168 25288.0 223.132538 177155.0 225.111542 20925.0 229.122177 546043.0 231.096497 6067.0 235.130753 4347.0 237.148239 398462.0 243.097183 7612.0 247.132614 1683254.0 255.159851 7416.0 265.143127 1160463.0 283.12796 31128.0 283.154724 320487.0 283.261139 7655.0 301.138794 13984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111843 PEPMASS=398.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)12-11(8-3-2-4-9(18)13(8)19)15-14(26-16(12)20)10(22)5-7(6-21)25-15/h2-5,11,21H,6,20H2,1H3 INCHIAUX=MKWLCWJMHDISIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111843 SCANS=9409 50.491581 2960.0 57.856899 2726.0 67.018227 40228.0 73.944908 3364.0 89.574631 2925.0 92.365448 4539.0 95.013023 3844.0 207.972397 4265.0 229.050415 22495.0 235.015335 5381.0 252.050858 6949.0 253.97699 6945.0 263.010223 1325313.0 264.018738 114018.0 265.026306 23908.0 265.97641 4161.0 272.189331 3144.0 285.017517 6563.0 291.993073 27556.0 294.99176 28484.0 298.986389 76736.0 299.995575 25975.0 301.978119 4924.0 307.988739 5329.0 319.986755 31125.0 325.006287 3508.0 330.015228 51708.0 331.023651 5555.0 337.997894 23619.0 347.982758 28662.0 352.997009 172557.0 365.992523 1771204.0 380.00705 5834.0 380.991882 17436.0 384.008148 3243.0 398.018707 2252838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111844 PEPMASS=420.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)12-11(8-3-2-4-9(18)13(8)19)15-14(26-16(12)20)10(22)5-7(6-21)25-15/h2-5,11,21H,6,20H2,1H3 INCHIAUX=MKWLCWJMHDISIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111844 SCANS=9410 52.868912 2430.0 57.216492 2620.0 84.527969 2281.0 90.380028 2607.0 118.199348 2274.0 143.176437 2380.0 157.932373 2707.0 195.743286 2407.0 263.009857 10423.0 320.968964 11714.0 387.974579 290347.0 420.000641 1078529.0 438.011444 53847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111845 PEPMASS=396.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)12-11(8-3-2-4-9(18)13(8)19)15-14(26-16(12)20)10(22)5-7(6-21)25-15/h2-5,11,21H,6,20H2,1H3 INCHIAUX=MKWLCWJMHDISIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111845 SCANS=9411 53.329151 2033.0 57.741951 2205.0 61.987869 3198.0 65.998207 25238.0 74.980972 2419.0 98.017639 4610.0 98.024712 108554.0 104.284103 2875.0 136.202866 2363.0 141.019485 5038.0 167.407074 2296.0 191.94603 14271.0 259.933197 3486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111846 PEPMASS=765.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Orobole 7-O-Glucoside, Acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 INCHIAUX=WSMQBJMPWPNLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111846 SCANS=9412 61.622589 5679.0 75.468498 4281.0 78.58593 5119.0 81.033348 18764.0 84.093872 5239.0 92.37603 5529.0 97.028107 9170.0 107.586227 5565.0 109.028381 110577.0 127.038567 51402.0 169.047775 7152.0 180.577759 4956.0 251.051086 11899.0 351.047089 305298.0 353.08252 31509.0 392.050232 53936.0 393.057526 2391929.0 435.068176 14656263.0 508.479065 5671.0 555.909607 6688.0 705.138123 22725.0 722.143494 21264.0 723.147705 47354.0 765.163452 11480970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111847 PEPMASS=743.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Orobole 7-O-Glucoside, Acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 INCHIAUX=WSMQBJMPWPNLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111847 SCANS=9413 53.039131 11681.0 61.028912 60513.0 81.033737 293337.0 86.562263 5175.0 87.314232 4415.0 97.021263 11034.0 97.028358 276976.0 99.044037 8697.0 109.028397 5273443.0 127.038902 1431944.0 139.026871 10605.0 139.03894 312010.0 141.055191 5990.0 169.049438 2758941.0 211.059982 427724.0 229.071152 12739.0 241.049942 26711.0 259.061951 9894.0 269.043793 101280.0 271.080688 838946.0 286.049225 33964.0 287.054688 3707070.0 327.527588 6316.0 329.065155 9947302.0 330.615173 10089.0 331.101776 1450095.0 371.075562 3561022.0 372.082855 8306.0 413.08606 972406.0 431.058868 8205.0 473.066162 25653.0 659.158508 45480.0 701.170288 3093504.0 743.180969 73218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111848 PEPMASS=787.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Orobole 7-O-Glucoside, Acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 INCHIAUX=WSMQBJMPWPNLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111848 SCANS=9414 61.06485 3434.0 104.291061 3954.0 104.651588 3138.0 111.046883 3183.0 112.985451 3993.0 129.641357 3170.0 174.956131 17111.0 242.943497 13597.0 303.436157 9110.0 310.930389 5930.0 369.061554 31800.0 378.91803 7188.0 446.905518 4085.0 514.895447 7626.0 593.361694 3683.0 644.682922 3393.0 657.151123 7376.0 699.159241 37782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111849 PEPMASS=360.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1cc(OC)c(O)c(OC)c1)CC(O)=N2 INCHI=InChI=1S/C19H21NO6/c1-23-14-7-12-11(8-18(21)20-13(12)9-15(14)24-2)10-5-16(25-3)19(22)17(6-10)26-4/h5-7,9,11,22H,8H2,1-4H3,(H,20,21) INCHIAUX=YFYBVHBZSZFSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111849 SCANS=9415 56.264191 2733.0 56.969158 3417.0 58.029282 3186.0 61.993931 3028.0 66.771339 2932.0 70.127937 2458.0 74.597687 2884.0 76.731987 3243.0 76.760223 2766.0 82.429901 2786.0 104.328613 3988.0 108.563721 2604.0 129.977753 2699.0 146.060226 10462.0 147.06694 3757.0 149.059906 12365.0 156.244339 2848.0 160.075256 12417.0 162.054886 16061.0 163.062805 5013.0 166.062271 6418.0 174.054779 14223.0 175.062759 241847.0 176.070709 15346.0 178.086121 24716.0 180.064896 48136.0 181.085693 10745.0 188.070862 19548.0 190.050156 12764.0 191.057556 156822.0 206.081177 4606140.0 206.847748 4395.0 237.798523 3322.0 318.136475 4477.0 345.117676 3918.0 360.143188 416363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111850 PEPMASS=382.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1cc(OC)c(O)c(OC)c1)CC(O)=N2 INCHI=InChI=1S/C19H21NO6/c1-23-14-7-12-11(8-18(21)20-13(12)9-15(14)24-2)10-5-16(25-3)19(22)17(6-10)26-4/h5-7,9,11,22H,8H2,1-4H3,(H,20,21) INCHIAUX=YFYBVHBZSZFSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111850 SCANS=9416 55.77985 2741.0 61.206879 2303.0 83.138947 2125.0 98.529121 2413.0 100.769989 2308.0 104.322227 4897.0 136.257065 2723.0 367.102905 5170.0 371.184448 2680.0 381.616425 4110.0 382.125977 1964838.0 400.135681 3788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111851 PEPMASS=447.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-((12bR,6bR)(12b,6b-dihydro-10H-chromano[3,4-d]1,3-dioxolano[4',5'-5,4]benzo[ b]furan-4-yloxy))-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O INCHI=InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18?,19?,20?,21-,22?/m0/s1 INCHIAUX=VGSYCWGXBYZLLE-BBSFEAJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111851 SCANS=9417 58.20327 2657.0 66.726318 3209.0 82.379013 3152.0 92.355682 3722.0 104.260742 3667.0 120.133957 3404.0 123.043877 20581.0 136.178146 3767.0 149.022644 16238.0 152.010498 7103.0 157.936417 3942.0 170.020966 4403.0 229.085617 31035.0 229.534775 2990.0 253.048538 15638.0 257.079712 4778.0 269.041809 5714.0 270.05127 59389.0 283.8349 3861.0 285.075287 6182205.0 292.369751 3415.0 387.449371 3079.0 447.127716 601774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111852 PEPMASS=491.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-((12bR,6bR)(12b,6b-dihydro-10H-chromano[3,4-d]1,3-dioxolano[4',5'-5,4]benzo[ b]furan-4-yloxy))-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O INCHI=InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18?,19?,20?,21-,22?/m0/s1 INCHIAUX=VGSYCWGXBYZLLE-BBSFEAJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111852 SCANS=9418 51.86821 5785.0 56.338341 4671.0 59.013149 7704.0 67.380653 5218.0 73.944427 7608.0 89.024277 6852.0 89.50885 4596.0 101.024017 12335.0 103.10276 4826.0 104.273903 6199.0 119.035049 10348.0 133.887543 5110.0 136.491104 5129.0 207.050964 10975.0 210.42572 6413.0 252.041779 8602.0 267.035858 13995.0 267.0672 34852.0 268.037689 918733.0 282.051849 7410.0 283.061401 12649884.0 284.064606 23729.0 284.317535 7615.0 297.078125 10499.0 305.081543 35050.0 325.071808 195840.0 335.463074 6233.0 349.069489 19734.0 355.080017 10664.0 367.079865 9755.0 385.089417 6806.0 444.392456 5833.0 445.114258 1211871.0 491.119751 903235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111853 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-((12bR,6bR)(12b,6b-dihydro-10H-chromano[3,4-d]1,3-dioxolano[4',5'-5,4]benzo[ b]furan-4-yloxy))-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O INCHI=InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18?,19?,20?,21-,22?/m0/s1 INCHIAUX=VGSYCWGXBYZLLE-BBSFEAJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111853 SCANS=9419 55.47739 2903.0 59.0131 4656.0 73.947372 3657.0 96.527557 3003.0 101.02388 7181.0 104.273933 3299.0 104.281471 3388.0 119.034439 5639.0 132.020966 3906.0 136.197723 4717.0 224.049683 3358.0 239.031876 5068.0 252.043121 21183.0 265.496704 3398.0 267.02951 21711.0 267.066223 26595.0 268.037659 1138222.0 282.055359 12996.0 283.061218 6324126.0 284.064972 4320.0 285.077026 5637.0 295.066345 3798.0 297.07666 17371.0 305.07962 24679.0 311.057739 4365.0 325.071716 110149.0 349.070435 13665.0 355.079193 4018.0 445.114594 18985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111854 PEPMASS=469.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-((12bR,6bR)(12b,6b-dihydro-10H-chromano[3,4-d]1,3-dioxolano[4',5'-5,4]benzo[ b]furan-4-yloxy))-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O INCHI=InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18?,19?,20?,21-,22?/m0/s1 INCHIAUX=VGSYCWGXBYZLLE-BBSFEAJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111854 SCANS=9420 50.00737 2754.0 55.460602 3011.0 57.06168 2331.0 59.217091 2396.0 65.759018 2215.0 66.903931 2319.0 85.169884 2704.0 104.272888 2581.0 104.280434 4426.0 118.650497 3475.0 138.729935 2563.0 195.132339 3157.0 210.122757 4403.0 210.14209 3953.0 469.109894 1099825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111855 PEPMASS=566.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=AZFAUORCPLFXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111855 SCANS=9421 79.805206 12424.0 79.809303 14401.0 83.085449 14143.0 87.305092 11058.0 89.77578 10363.0 92.392029 10066.0 120.331757 10180.0 136.233749 12636.0 150.054779 51511.0 158.001678 14731.0 176.070633 83883.0 178.049713 747435.0 191.057983 21666.0 204.065643 434618.0 222.075516 57774.0 237.114334 26499.0 238.121857 19263.0 246.434143 11055.0 264.101959 59532.0 282.112213 40323884.0 314.202667 11745.0 323.139587 12809.0 364.190338 35743588.0 370.14212 21065.0 372.12204 15741.0 386.13858 73084.0 434.036865 16755.0 451.040741 67994.0 466.064484 1733284.0 484.073151 422914.0 566.153259 7306899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111856 PEPMASS=564.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=AZFAUORCPLFXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111856 SCANS=9422 65.003059 8656.0 72.462463 6965.0 78.918617 7939244.0 83.092232 7108.0 94.185188 7175.0 97.065514 8013.0 99.080658 8186.0 137.801559 7640.0 144.044998 7494.0 149.048386 14304.0 149.19902 8350.0 157.315231 6743.0 158.060516 14154.0 185.931976 7490328.0 188.035339 31101.0 200.95549 3880429.0 201.926254 25621.0 211.573013 8802.0 218.097443 166933.0 220.076538 65552.0 221.084671 16121.0 222.090973 9003.0 224.071304 29099.0 225.07933 32103.0 232.133972 114285.0 234.092026 216169.0 235.100647 30918.0 236.107864 695244.0 238.05162 29750.0 238.087296 85141.0 239.05864 10463.0 250.087524 114092.0 251.09433 9373.0 255.090454 11232.0 262.08667 72396.0 264.066956 89407.0 267.090698 17140.0 271.122375 14963.0 278.080933 12796.0 279.089355 115230.0 280.097809 129132.0 284.12915 151440.0 292.170319 8737.0 311.080017 36663.0 318.185211 11188.0 334.181976 11982.0 341.105194 39365.0 342.113037 44857.0 344.166443 28481.0 347.152557 139918.0 360.160828 53997.0 362.1763 2175004.0 369.100647 63300.0 384.124329 10525.0 420.026215 31648.0 422.037567 49636.0 432.02066 9270.0 434.002563 46208.0 448.018127 15863.0 449.028687 17106.0 464.049652 122815.0 549.118469 28880.0 560.630859 16155.0 564.139832 24184538.0 567.588623 11065.0 567.676147 17593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111857 PEPMASS=588.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=AZFAUORCPLFXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111857 SCANS=9423 61.051979 2537.0 66.750259 3362.0 71.514877 2811.0 73.961777 3181.0 75.040649 2757.0 104.295883 3251.0 260.10498 18680.0 267.013336 3055.0 304.095398 24180.0 349.352509 2800.0 412.78891 3846.0 506.057007 94291.0 547.093018 3485.0 588.135437 1013216.0 606.145752 4959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111858 PEPMASS=610.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=AZFAUORCPLFXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111858 SCANS=9424 50.160019 2831.0 78.918961 6882.0 102.391441 2671.0 104.316299 2700.0 112.985558 2754.0 131.923141 2636.0 145.068314 3366.0 185.93338 10603.0 208.890915 7889.0 303.235443 5170.0 547.134094 2945.0 564.139526 51502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111859 PEPMASS=531.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DOPPA CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1=CC2C3C(C)(C)C3(OC(=O)Cc3ccccc3)CC(C)C2(O)C2C=C(C)C(=O)C2(O)C1 INCHI=InChI=1S/C30H36O7/c1-17-11-23-28(34,26(17)33)15-21(16-36-19(3)31)12-22-25-27(4,5)29(25,14-18(2)30(22,23)35)37-24(32)13-20-9-7-6-8-10-20/h6-12,18,22-23,25,34-35H,13-16H2,1-5H3/t18-,22+,23-,25-,28-,29+,30-/m1/s1 INCHIAUX=MEDVHSNRBPAIPU-XMOZQXTISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111859 SCANS=9425 56.69574 3214.0 77.36692 3532.0 106.773514 3499.0 119.715508 3063.0 128.69339 3270.0 133.101151 12464.0 133.746262 3524.0 147.079376 5466.0 159.041016 19384.0 191.518875 3242.0 197.096466 4259.0 201.126556 5001.0 207.116074 6391.0 209.097321 4552.0 209.13298 3313.0 209.993347 3986.0 210.012573 5352.0 211.110855 5941.0 225.127182 12500.0 247.111252 4649.0 253.122208 3639.0 267.173798 7767.0 277.159454 6724.0 295.171143 12591.0 307.16684 13683.0 313.180695 6447.0 335.16153 1548050.0 376.187164 4442.0 395.182709 1606923.0 427.797058 3231.0 436.206604 5699.0 471.214966 4067.0 531.235352 1939721.0 559.345093 3452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111860 PEPMASS=526.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DOPPA CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1=CC2C3C(C)(C)C3(OC(=O)Cc3ccccc3)CC(C)C2(O)C2C=C(C)C(=O)C2(O)C1 INCHI=InChI=1S/C30H36O7/c1-17-11-23-28(34,26(17)33)15-21(16-36-19(3)31)12-22-25-27(4,5)29(25,14-18(2)30(22,23)35)37-24(32)13-20-9-7-6-8-10-20/h6-12,18,22-23,25,34-35H,13-16H2,1-5H3/t18-,22+,23-,25-,28-,29+,30-/m1/s1 INCHIAUX=MEDVHSNRBPAIPU-XMOZQXTISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111860 SCANS=9426 74.657822 2547.0 88.657837 2540.0 118.942322 2293.0 155.997314 2518.0 205.645294 2599.0 209.699005 5711.0 225.126572 3185.0 249.514099 2592.0 267.173309 4516.0 295.169128 97370.0 355.190979 22656.0 370.561432 2713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111861 PEPMASS=543.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DOPPA CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1=CC2C3C(C)(C)C3(OC(=O)Cc3ccccc3)CC(C)C2(O)C2C=C(C)C(=O)C2(O)C1 INCHI=InChI=1S/C30H36O7/c1-17-11-23-28(34,26(17)33)15-21(16-36-19(3)31)12-22-25-27(4,5)29(25,14-18(2)30(22,23)35)37-24(32)13-20-9-7-6-8-10-20/h6-12,18,22-23,25,34-35H,13-16H2,1-5H3/t18-,22+,23-,25-,28-,29+,30-/m1/s1 INCHIAUX=MEDVHSNRBPAIPU-XMOZQXTISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111861 SCANS=9427 54.894032 2375.0 59.552391 2721.0 70.692757 2547.0 76.336349 2343.0 84.573799 2879.0 92.54792 2913.0 104.279213 3179.0 149.00766 2599.0 157.980453 2943.0 466.075317 2704.0 543.099731 3046.0 543.211792 3279.0 543.302979 2784.0 553.574158 2502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111862 PEPMASS=721.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Icarrin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23?,25+,26-,27+,28?,32?,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-UFKHBSOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111862 SCANS=9428 52.136799 4494.0 66.736267 4889.0 81.203667 4868.0 81.840637 4327.0 92.368393 5821.0 101.708443 4113.0 139.085236 4535.0 157.948425 4989.0 159.699646 4222.0 170.6129 4730.0 187.075745 8621.0 192.328415 4961.0 211.138275 6739.0 217.050461 11392.0 277.528198 4649.0 279.101532 9163.0 293.116028 6603.0 295.060822 31149.0 297.04068 95273.0 298.047485 28289.0 304.140503 4655.0 305.081879 25656.0 309.040588 109460.0 309.112732 7616.0 311.056549 78535.0 312.063141 7792.0 323.054962 75455.0 323.093262 124740.0 325.033813 6123.0 337.10907 19337.0 338.115601 10541.0 340.059052 7761.0 344.05426 37573.0 351.087646 366677.0 352.095398 390711.0 363.122681 18492.0 365.103607 30728.0 366.111023 955349.0 367.119049 5161407.0 368.121338 38565.0 379.119904 25297.0 389.140747 10349.0 394.104706 35451.0 409.129486 717184.0 410.133301 9192.0 433.130035 59997.0 439.139618 8279.0 451.138428 10481.0 513.177063 7938858.0 514.181641 70993.0 529.172058 1782564.0 530.174683 11336.0 535.194824 5737.0 555.187866 208593.0 579.197327 16533.0 597.199585 74013.0 675.229858 31063.0 703.039612 5689.0 721.236694 786309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111863 PEPMASS=677.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Icarrin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23?,25+,26-,27+,28?,32?,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-UFKHBSOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111863 SCANS=9429 57.033951 183195.0 69.033669 5177.0 71.049477 1603565.0 73.028793 22469.0 75.044449 64739.0 83.049103 43133.0 84.45948 6323.0 85.02858 1952174.0 87.044228 37460.0 89.052589 4637.0 95.999924 4558.0 99.044113 7012.0 104.263817 5469.0 106.825073 5099.0 111.043968 38811.0 129.054489 625518.0 147.065125 122298.0 161.04837 5210.0 208.630417 12486.0 247.400894 4900.0 298.047119 8268.0 301.069885 121935.0 303.398651 6612.0 313.070038 5607255.0 314.078491 11341.0 325.071381 7890.0 343.083649 6643.0 354.108612 21329.0 367.121094 9958.0 369.13266 12007816.0 393.940491 5240.0 447.129059 22399.0 463.123566 10105.0 475.123718 29701.0 479.166779 8790.0 497.178802 6394.0 515.187561 75713.0 531.185608 9536339.0 576.24469 7112.0 599.490906 5175.0 609.172302 6969.0 610.846375 5276.0 677.242859 2139224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111864 PEPMASS=699.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Icarrin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23?,25+,26-,27+,28?,32?,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-UFKHBSOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111864 SCANS=9430 55.29866 3534.0 71.048981 16863.0 74.850548 3846.0 82.378433 5970.0 85.028023 24668.0 121.305359 4621.0 125.834 4525.0 169.046936 65651.0 173.554276 4039.0 185.041901 8689.0 211.060944 4129.0 322.044098 103521.0 335.051849 21689.0 375.083557 16694.0 389.101654 4584.0 390.106262 109926.0 391.114563 542797.0 409.122803 5862.0 537.172729 505389.0 552.160828 6718.0 553.167603 3271379.0 594.196167 36811.0 610.848572 4856.0 699.22522 7144346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111865 PEPMASS=711.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Icarrin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23?,25+,26-,27+,28?,32?,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-UFKHBSOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111865 SCANS=9431 50.76086 3069.0 58.75103 2961.0 65.097557 2890.0 82.263107 3337.0 82.388367 3621.0 93.700142 2974.0 95.444168 2863.0 108.822731 3575.0 118.638489 3798.0 118.647743 3913.0 185.373016 3941.0 209.770996 12558.0 311.052826 5005.0 323.055969 10959.0 323.093536 15477.0 337.107849 4018.0 351.088348 48123.0 352.095276 4838.0 366.110779 71889.0 367.11853 85922.0 368.975311 3155.0 428.993774 2992.0 502.515289 3356.0 513.177124 676906.0 529.173889 27163.0 548.722412 4095.0 711.207214 252593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111866 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cosmosiine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1 INCHIAUX=KMOUJOKENFFTPU-OBJCFNGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111866 SCANS=9432 55.0037 4751.0 60.991501 4401.0 72.309402 3918.0 73.967781 4660.0 79.677567 4324.0 83.795097 6317.0 111.587601 4482.0 117.034859 17237.0 125.026131 4859.0 149.024185 43805.0 151.003174 41087.0 193.013519 6108.0 201.055069 17375.0 208.01091 15095.0 220.679352 6215.0 225.055252 29025.0 240.042175 11218.0 253.049835 8189.0 267.030609 17867.0 268.03772 8753932.0 269.045471 3210667.0 281.04538 31611.0 283.060883 70414.0 311.055847 178294.0 323.057495 25465.0 341.069489 32840.0 428.759064 11861.0 431.098206 21307926.0 432.098907 10728.0 433.457184 10357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111867 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cosmosiine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1 INCHIAUX=KMOUJOKENFFTPU-OBJCFNGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111867 SCANS=9433 50.52869 3587.0 55.97723 3251.0 61.242432 4084.0 66.740082 3990.0 68.213997 4041.0 79.19088 3002.0 92.377739 3956.0 96.037193 3829.0 136.205383 4934.0 146.189301 4121.0 153.017654 5682.0 254.056274 6439.0 254.575562 4862.0 269.910065 14329.0 270.053528 4323.0 271.05957 12299629.0 272.218842 8490.0 433.112 2160501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111868 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cosmosiine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1 INCHIAUX=KMOUJOKENFFTPU-OBJCFNGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111868 SCANS=9434 72.769028 3418.0 82.765411 3459.0 104.2994 3355.0 108.269379 3204.0 162.424622 3382.0 268.037567 156798.0 269.04541 88784.0 271.357178 3582.0 330.111908 3562.0 431.098236 1102162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111869 PEPMASS=455.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cosmosiine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1 INCHIAUX=KMOUJOKENFFTPU-OBJCFNGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111869 SCANS=9435 58.066952 3163.0 63.038872 2182.0 80.62574 2378.0 104.293167 1968.0 134.835907 2409.0 157.975571 2732.0 212.170959 4918.0 293.04184 14837.0 455.094238 399334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111870 PEPMASS=427.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2-chlorophenyl)methylthio]-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihy dropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCc3ccccc3Cl)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C21H19ClN4O2S/c1-13-6-5-7-14(10-13)11-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-12-15-8-3-4-9-16(15)22/h3-10H,11-12H2,1-2H3,(H,24,27,28) INCHIAUX=AOCHUNQIEDKKDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111870 SCANS=9436 53.039211 5956.0 55.09568 2985.0 62.23962 3195.0 67.160896 2697.0 79.054573 46720.0 82.392403 3504.0 89.038696 3793.0 90.047012 3116.0 92.366226 3758.0 95.049423 3654.0 103.054222 20077.0 105.069977 2305101.0 125.015312 1017615.0 136.199997 3311.0 152.028458 3551.0 156.987183 5529.0 157.94902 2967.0 166.041718 4400.0 167.056152 4114.0 168.987656 11833.0 173.107498 3417.0 193.101059 52149.0 194.108826 7528.0 199.028427 42283.0 211.028641 18783.0 223.374359 3434.0 229.077866 199241.0 240.035583 2925.0 241.510422 3559.0 264.036377 3990.0 269.102936 6919.0 286.158783 3170.0 302.082336 5817.0 335.03653 99543.0 335.079102 4953.0 384.095032 3816.0 390.37381 3328.0 427.098755 3255611.0 431.649384 3490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111871 PEPMASS=425.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2-chlorophenyl)methylthio]-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihy dropurine-2,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCc3ccccc3Cl)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C21H19ClN4O2S/c1-13-6-5-7-14(10-13)11-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-12-15-8-3-4-9-16(15)22/h3-10H,11-12H2,1-2H3,(H,24,27,28) INCHIAUX=AOCHUNQIEDKKDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111871 SCANS=9437 66.557098 2346.0 66.741241 3595.0 68.995468 14316.0 82.397873 3272.0 82.553482 2548.0 92.995842 10712.0 112.985878 2770.0 118.992783 4661.0 130.992477 5668.0 146.98764 3297.0 163.277847 2694.0 168.989502 47701.0 180.98999 15795.0 204.990173 6243.0 209.069839 3214.0 209.090042 5940.0 224.996887 3265.0 230.987076 9861.0 242.986465 64332.0 246.981476 4626.0 254.986984 5768.0 258.98291 3242.0 292.983154 3367.0 300.069305 10821.0 304.267761 2853.0 308.978424 14091.0 318.982971 3715.0 340.9841 3558.0 354.979858 6122.0 358.976013 5300.0 366.101532 3935.0 380.976532 40793.0 384.975067 3596.0 404.976471 152750.0 424.977417 206522.0 425.08316 137306.0 437.417358 2673.0 560.752197 2839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111872 PEPMASS=402.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Cl)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DGRGZGMCDCUHOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111872 SCANS=9438 68.583397 2863.0 69.030228 4077.0 69.033943 85128.0 72.212173 3162.0 80.025978 2992.0 99.20475 3109.0 104.281883 3592.0 138.010422 224944.0 151.67305 3375.0 157.958954 3482.0 168.228012 3266.0 197.049072 1033247.0 206.036591 4123771.0 247.063522 22313.0 248.845428 3559.0 402.077972 2577571.0 588.872742 3543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111873 PEPMASS=424.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Cl)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DGRGZGMCDCUHOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111873 SCANS=9439 69.03392 4408.0 72.806679 2900.0 75.15847 3059.0 82.39312 3580.0 106.309929 2780.0 138.010345 13802.0 157.897964 2868.0 206.015793 3666.0 206.036484 115760.0 218.023087 382477.0 219.030853 301813.0 266.956329 3789.0 351.460022 2725.0 364.050354 3408.0 424.059753 3960885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111874 PEPMASS=400.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Cl)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DGRGZGMCDCUHOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111874 SCANS=9440 63.255939 2707.0 64.585983 2360.0 66.748413 2840.0 78.427116 2336.0 78.432121 2531.0 82.407539 2323.0 90.906273 2757.0 122.254761 2620.0 194.026886 181561.0 195.034637 85251.0 227.266418 2859.0 400.063873 120993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111875 PEPMASS=417.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-ylthio]methyl}benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 INCHI=InChI=1S/C20H20N2O6S/c1-24-15-9-14(10-16(25-2)17(15)26-3)18-21-22-20(28-18)29-11-12-5-7-13(8-6-12)19(23)27-4/h5-10H,11H2,1-4H3 INCHIAUX=MHDSIUYUVPRSPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111875 SCANS=9441 59.947151 3210.0 78.04689 3630.0 82.381493 4279.0 89.038971 5445.0 90.046669 7790.0 91.054253 15710.0 92.358017 4284.0 118.041153 42097.0 119.085602 52525.0 120.088867 35663.0 121.064758 753923.0 123.026176 26646.0 148.589539 6268.0 149.006424 171124.0 149.059662 7261593.0 149.532364 6295.0 151.021011 13312.0 164.069748 4611.0 181.031967 29731.0 190.067352 6244.0 190.086197 140314.0 193.073822 25474.0 194.078262 5745.0 195.065048 109293.0 252.018646 3735.0 253.026489 15357.0 267.04303 17874.0 268.050323 86784.0 297.123535 5307.0 352.104828 67072.0 356.100555 16212.0 357.090668 6399.0 385.084442 241239.0 389.12674 3649.0 403.095215 343137.0 417.110809 2530353.0 738.897827 3397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111876 PEPMASS=439.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-ylthio]methyl}benzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 INCHI=InChI=1S/C20H20N2O6S/c1-24-15-9-14(10-16(25-2)17(15)26-3)18-21-22-20(28-18)29-11-12-5-7-13(8-6-12)19(23)27-4/h5-10H,11H2,1-4H3 INCHIAUX=MHDSIUYUVPRSPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111876 SCANS=9442 66.733879 3550.0 67.610687 2470.0 73.717216 2558.0 82.387962 3440.0 103.008202 2502.0 167.366852 2866.0 174.019272 2638.0 208.644455 5002.0 216.062439 5796.0 219.008591 2843.0 248.82196 3095.0 290.034393 4992.0 378.146362 2871.0 379.238434 2808.0 383.091125 3807.0 439.092743 2648200.0 439.193298 330725.0 480.119263 13912.0 498.687805 2761.0 645.938843 2859.0 795.248779 3380.0 837.089294 3070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111877 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isovitexin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=MYXNWGACZJSMBT-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111877 SCANS=9443 71.013603 5437.0 71.801857 3273.0 73.57338 3840.0 73.959106 4824.0 75.019341 3269.0 75.18502 3487.0 75.91214 3600.0 90.721817 3509.0 95.505669 3320.0 101.0243 4621.0 117.034813 17433.0 136.219131 4821.0 138.493088 3511.0 140.911545 3431.0 147.044113 3778.0 149.024521 7484.0 161.024063 18763.0 163.040192 5186.0 179.035141 6836.0 191.03537 5873.0 193.012878 5115.0 203.035294 4676.0 239.072464 28153.0 253.052902 5901.0 267.067383 4354.0 268.03772 38853.0 269.045441 247964.0 279.067657 15427.0 281.010162 5018.0 281.045319 213041.0 282.053192 123088.0 283.061066 1288377.0 293.046387 40534.0 295.061005 111838.0 307.062317 4241.0 308.034149 14207.0 309.040344 46514.0 309.075348 7770.0 309.622925 3585.0 311.056152 4106519.0 314.042786 84896.0 321.039642 8957.0 323.055969 429743.0 325.071838 43351.0 335.056671 14221.0 337.072601 7558.0 339.051788 16112.0 341.066498 1648623.0 349.074585 6187.0 353.066406 99750.0 355.080292 16200.0 365.065186 7735.0 371.077576 33403.0 377.067108 7561.0 383.077484 25389.0 395.075684 22254.0 413.087891 202439.0 428.762939 4324.0 431.098358 7373742.0 433.393372 4001.0 433.453308 4730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111878 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isovitexin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=MYXNWGACZJSMBT-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111878 SCANS=9444 55.71542 3129.0 57.03371 3641.0 60.167679 3436.0 72.944153 3312.0 73.947723 4926.0 81.033447 4416.0 83.496483 4261.0 85.028389 23023.0 92.372871 5169.0 97.028374 5116.0 103.038353 14722.0 105.107933 3416.0 109.028297 8246.0 121.028084 17933.0 143.535522 3208.0 145.028763 4842.0 157.961807 4130.0 165.019241 6299.0 237.872971 3443.0 243.0289 6063.0 261.037689 5692.0 267.06488 50437.0 270.051849 27909.0 271.059387 125216.0 281.080475 63331.0 283.059601 1945336.0 284.066589 30892.0 291.064545 4540.0 295.023834 7125.0 295.06012 151583.0 295.095642 26067.0 297.040955 10689.0 297.075287 36003.0 305.080505 24346.0 307.058777 32711.0 308.06662 16369.0 309.039124 35747.0 309.074799 371216.0 311.054779 19698.0 313.069885 2024143.0 321.075317 40920.0 323.09082 371473.0 323.13678 4305.0 325.068878 14971.0 333.074768 80129.0 335.053558 17965.0 337.069855 1184947.0 349.069672 319334.0 351.085785 71704.0 361.069946 256189.0 367.080505 943509.0 379.080536 609071.0 379.137146 9382.0 397.091125 767635.0 415.101532 1136846.0 433.112091 2599418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111879 PEPMASS=455.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isovitexin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=MYXNWGACZJSMBT-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111879 SCANS=9445 68.890953 2754.0 82.841759 2680.0 89.312408 3085.0 95.063988 2930.0 113.021271 2979.0 136.205322 3569.0 143.031708 15154.0 157.965744 3004.0 305.041595 40404.0 335.051758 48882.0 359.051453 5555.0 365.061768 49327.0 419.070801 30140.0 437.009186 3198.0 437.083466 439355.0 455.094208 2973664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111880 PEPMASS=229.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N'-Diallyl-2,3-dihydroxysuccinamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)C(O)C(O)C(O)=NCC=C INCHI=InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16) INCHIAUX=ZRKLEAHGBNDKHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111880 SCANS=9446 53.00272 7043.0 53.639629 3976.0 56.050011 51849.0 58.065609 1165962.0 61.028851 256135.0 66.738808 4500.0 68.049751 6895.0 70.065468 10385.0 72.0812 5478.0 77.289726 4416.0 83.049248 28475.0 84.044617 3029768.0 87.489723 5109.0 93.055817 4830.0 98.060013 71115.0 101.059563 28902.0 104.279716 5530.0 116.070953 37444.0 118.645981 4763.0 126.054764 25340.0 128.070251 7311.0 144.065491 11833607.0 154.049805 178945.0 172.060303 3451266.0 211.1082 8031.0 229.118057 2308803.0 231.248489 5234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111881 PEPMASS=251.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N'-Diallyl-2,3-dihydroxysuccinamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)C(O)C(O)C(O)=NCC=C INCHI=InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16) INCHIAUX=ZRKLEAHGBNDKHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111881 SCANS=9447 57.293961 2363.0 59.04948 4114.0 66.740761 2854.0 73.953644 2783.0 75.992477 2881.0 80.047401 17473.0 82.017532 2448.0 82.397217 3840.0 92.37397 4014.0 98.984329 16856.0 136.036911 280318.0 138.05249 70970.0 139.815063 2539.0 166.047226 79791.0 194.042389 11209.0 221.378647 3406.0 243.759949 2626.0 250.076462 4420.0 251.099991 5414537.0 252.128815 5412.0 266.976196 4013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111882 PEPMASS=227.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N,N'-Diallyl-2,3-dihydroxysuccinamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)C(O)C(O)C(O)=NCC=C INCHI=InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16) INCHIAUX=ZRKLEAHGBNDKHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111882 SCANS=9448 57.034161 30450.0 58.424641 2316.0 59.01334 23981.0 62.99852 1989.0 66.034889 2186.0 72.008911 30514.0 72.992882 5122.0 73.946938 2196.0 84.045387 12329.0 85.029404 50135.0 96.045326 9248.0 98.061623 4145.0 99.045418 3536.0 104.29538 2325.0 112.040482 480355.0 112.156441 2004.0 114.056084 79493.0 118.662842 2906.0 125.596443 2587.0 126.056091 178287.0 142.050827 94311.0 158.978653 5244.0 166.959015 2517.0 167.083664 3380.0 170.045914 15752.0 180.911835 4163.0 209.092834 26492.0 227.103928 31519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111883 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N,N'-Diallyl-2,3-dihydroxysuccinamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)C(O)C(O)C(O)=NCC=C INCHI=InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16) INCHIAUX=ZRKLEAHGBNDKHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111883 SCANS=9449 50.031929 2016.0 65.55928 2277.0 82.436798 2125.0 85.029449 2958.0 92.388641 2743.0 99.840553 1959.0 102.416252 2152.0 104.296921 2441.0 105.390411 2272.0 112.04039 61215.0 114.056152 17453.0 119.453781 1929.0 126.056091 17131.0 142.05098 26078.0 142.061203 1950.0 169.973175 2244.0 170.046127 12473.0 209.092667 3034.0 210.741089 3361.0 227.10379 117327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111884 PEPMASS=424.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20ClN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=FPELEBCSGBUHKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111884 SCANS=9450 76.556541 2687.0 82.414009 2453.0 86.060966 57650.0 87.748703 2325.0 104.30616 3731.0 118.677849 3600.0 126.011627 43113.0 128.050461 48349.0 130.066544 3619.0 135.205948 2577.0 144.045746 10761.0 156.045532 10312.0 157.053543 26835.0 158.024857 4601.0 158.061142 33838.0 172.040359 18388.0 174.056488 18147.0 184.040421 123936.0 185.048187 11977.0 198.662064 2919.0 202.051514 11674.0 222.507797 2721.0 229.097809 18908.0 243.114212 9280.0 246.169876 2964.0 257.093323 85000.0 271.109039 117871.0 273.088257 24522.0 287.870605 4380.0 297.087799 79279.0 337.161346 2594.0 410.173859 2780.0 424.107178 949893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111885 PEPMASS=426.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20ClN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=FPELEBCSGBUHKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111885 SCANS=9451 51.55954 2536.0 70.029182 3355.0 70.658089 2721.0 73.95649 3451.0 90.069923 2279.0 100.075684 31846.0 114.054916 17735.0 136.22493 2618.0 156.081009 3879.0 158.059784 5623.0 185.049454 3179.0 186.054962 19285.0 227.116089 11205.0 243.112518 9926.0 253.207779 2627.0 259.107391 86729.0 271.107391 440576.0 297.83551 2657.0 299.102234 1258345.0 312.133453 16487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111886 PEPMASS=448.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20ClN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=FPELEBCSGBUHKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111886 SCANS=9452 66.743637 3776.0 70.946457 3189.0 118.654678 4097.0 120.506363 3111.0 157.970306 3231.0 172.017517 2976.0 271.106537 7486.0 299.102478 3274.0 335.099091 3595.0 363.051849 15502.0 430.090942 5171.0 448.103241 5376209.0 457.106964 4439.0 466.113708 5565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111887 PEPMASS=470.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20ClN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=FPELEBCSGBUHKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111887 SCANS=9453 60.54924 2125.0 61.987869 2433.0 82.41394 2873.0 85.075897 2412.0 90.832779 2340.0 92.394897 2871.0 104.305252 3125.0 113.096832 2165.0 118.676247 2526.0 129.976013 9476.0 162.94986 2642.0 184.041809 4083.0 187.258804 2633.0 271.109955 4993.0 424.106598 69836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111888 PEPMASS=470.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1 INCHI=InChI=1S/C26H23N3O3/c1-18-11-13-20(14-12-18)28-24(30)17-29-23-10-6-5-9-21(23)22(15-25(29)31)26(32)27-16-19-7-3-2-4-8-19/h2-15H,16-17H2,1H3,(H,27,32)(H,28,30) INCHIAUX=PURUASDDSNGIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111888 SCANS=9454 53.574108 2665.0 55.757301 2534.0 64.40313 2640.0 66.653893 2625.0 73.951309 3145.0 82.396423 3008.0 92.376198 3280.0 95.034233 2449.0 104.284126 2644.0 107.81308 2525.0 118.652382 3598.0 123.265251 2568.0 128.050995 3672.0 129.976089 4437.0 130.065689 4944.0 132.046585 3042.0 142.06572 2793.0 144.045349 294942.0 146.06131 5718.0 158.048218 13141.0 158.061295 17466.0 170.754425 2449.0 184.040848 6254.0 209.948425 4599.0 247.123962 67998.0 261.103485 17793.0 263.120422 4095.0 277.099121 12012.0 279.224762 2797.0 291.11377 56038.0 317.092438 9351.0 323.103424 39614.0 396.261383 2883.0 424.166748 967732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111889 PEPMASS=424.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1 INCHI=InChI=1S/C26H23N3O3/c1-18-11-13-20(14-12-18)28-24(30)17-29-23-10-6-5-9-21(23)22(15-25(29)31)26(32)27-16-19-7-3-2-4-8-19/h2-15H,16-17H2,1H3,(H,27,32)(H,28,30) INCHIAUX=PURUASDDSNGIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111889 SCANS=9455 53.12476 3200.0 63.791161 3488.0 82.403122 3480.0 88.890312 2902.0 91.74707 3094.0 92.05027 17172.0 101.432457 3391.0 102.034752 19421.0 104.050491 14378.0 115.055527 5359.0 116.050583 44867.0 118.029694 13471.0 118.067093 3185.0 118.655182 4060.0 122.63031 3833.0 127.389519 3443.0 128.050629 69876.0 130.066223 81035.0 132.045578 27472.0 142.030136 7272.0 142.065933 15318.0 143.061859 5979.0 143.923584 3843.0 144.045593 3126557.0 144.161026 4000.0 145.076935 5100.0 146.024841 13325.0 146.061142 70288.0 148.076843 13403.0 156.068954 35932.0 158.048325 92784.0 158.061356 208240.0 160.040482 46540.0 167.042572 3426.0 169.076935 26444.0 172.040695 19166.0 176.071472 39479.0 184.040451 61833.0 186.055786 18159.0 200.036774 7103.0 200.058929 5178.0 202.050964 31498.0 231.092255 4026.0 245.109024 24204.0 247.124237 587265.0 248.109787 4259.0 249.103989 22433.0 257.666382 4047.0 261.10321 126381.0 263.11911 60599.0 277.098389 118918.0 279.115662 6990.0 289.098724 7210.0 291.114197 1027775.0 293.092865 25871.0 299.48175 3582.0 305.093231 14593.0 317.093536 125561.0 323.103882 612177.0 335.104279 14557.0 381.160706 7523.0 423.552826 4003.0 424.167114 4023861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111890 PEPMASS=448.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1 INCHI=InChI=1S/C26H23N3O3/c1-18-11-13-20(14-12-18)28-24(30)17-29-23-10-6-5-9-21(23)22(15-25(29)31)26(32)27-16-19-7-3-2-4-8-19/h2-15H,16-17H2,1H3,(H,27,32)(H,28,30) INCHIAUX=PURUASDDSNGIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111890 SCANS=9456 75.68013 2882.0 79.251663 2872.0 82.390167 3841.0 85.090279 4113.0 91.054077 18439.0 185.383987 3543.0 196.713196 3510.0 297.098297 4381.0 319.106964 4100.0 408.166229 4649.0 430.149628 40757.0 445.717438 5354.0 448.162079 6461844.0 450.624817 6202.0 466.174286 15794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111891 PEPMASS=426.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1 INCHI=InChI=1S/C26H23N3O3/c1-18-11-13-20(14-12-18)28-24(30)17-29-23-10-6-5-9-21(23)22(15-25(29)31)26(32)27-16-19-7-3-2-4-8-19/h2-15H,16-17H2,1H3,(H,27,32)(H,28,30) INCHIAUX=PURUASDDSNGIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111891 SCANS=9457 55.235981 2898.0 60.847919 2898.0 62.070599 2693.0 82.028679 4084.0 91.054283 604573.0 97.952316 2483.0 104.274277 3561.0 111.006432 3382.0 116.19796 2586.0 118.639099 2693.0 130.032379 3693.0 130.873886 2845.0 136.199478 3134.0 158.06015 3876.0 179.226318 2808.0 180.080811 30372.0 199.049728 5387.0 210.969223 2995.0 218.096237 72444.0 232.075668 5658.0 233.106873 23276.0 261.102051 18787.0 271.837341 3187.0 279.111481 30407.0 291.11203 413461.0 319.106964 1972753.0 332.138702 27948.0 416.34314 3313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111892 PEPMASS=369.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="butyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)C1=C(C)N=C(O)NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C17H21ClN2O5/c1-4-5-6-25-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=MCMRXZPGLBSFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111892 SCANS=9458 53.562939 2804.0 57.0704 24240.0 60.540821 2983.0 61.04002 32301.0 79.637917 2797.0 82.401993 3677.0 90.01622 2988.0 92.381767 3466.0 94.028603 4543.0 105.688919 2956.0 117.070427 3402.0 137.034317 20733.0 144.057312 3218.0 145.064575 22427.0 148.926682 3029.0 155.044952 107702.0 165.010437 12847.0 173.059738 12958.0 174.067245 59833.0 177.009949 102244.0 178.989273 39882.0 183.020462 5342.0 186.03154 30543.0 187.015427 33170.0 189.078003 14615.0 192.021088 11404.0 193.005325 12151.0 194.011948 12444.0 209.037216 42910.0 211.015472 307712.0 211.107544 181075.0 218.056915 6737.0 219.991455 10871.0 220.016006 11578.0 220.999847 78237.0 224.047119 247878.0 235.015335 1205594.0 238.002151 33605.0 239.010681 4265.0 243.079117 6252.0 245.996048 5519.0 252.041901 464269.0 253.025879 2402246.0 254.059189 3104.0 263.083221 4515.0 270.053558 3781.0 278.020172 20858.0 291.077179 6507.0 295.04776 75303.0 296.031433 11335.0 309.088074 429117.0 326.114899 237506.0 326.159668 6302.0 331.008392 3532.0 352.094238 14306.0 369.120697 1528965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111893 PEPMASS=367.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="butyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)C1=C(C)N=C(O)NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C17H21ClN2O5/c1-4-5-6-25-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=MCMRXZPGLBSFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111893 SCANS=9459 79.851639 2748.0 82.029007 11247.0 92.400658 2850.0 94.924141 4458.0 95.022041 2544.0 135.032822 2806.0 136.316498 2588.0 209.092545 17693.0 224.047195 12119.0 228.600113 2871.0 240.469147 3560.0 262.988708 2737.0 271.86261 2749.0 277.003601 5684.0 278.01004 10865.0 292.074158 135753.0 294.053467 73541.0 294.088593 4454.0 308.069122 563959.0 309.07724 84120.0 324.100616 2097907.0 366.98587 17454.0 367.106323 648970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111894 PEPMASS=737.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="butyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)C1=C(C)N=C(O)NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C17H21ClN2O5/c1-4-5-6-25-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=MCMRXZPGLBSFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111894 SCANS=9460 57.070381 5684.0 59.435909 2982.0 61.04002 8230.0 62.232479 3428.0 66.744698 4717.0 67.161301 4675.0 70.099968 3503.0 78.125443 3888.0 82.401154 4435.0 83.09819 3379.0 84.044724 38635.0 99.018349 3670.0 102.054573 6410.0 128.03421 6260.0 137.034454 8909.0 145.063751 4983.0 155.044922 68830.0 158.117432 114599.0 174.067505 20920.0 177.01001 29575.0 178.989166 5806.0 181.559097 3382.0 186.031479 90973.0 186.049042 6385.0 187.014999 7852.0 209.036438 17108.0 211.015518 92538.0 211.107559 194603.0 212.010513 117275.0 221.000153 34488.0 224.046844 83967.0 235.015396 445192.0 238.002625 16202.0 243.078354 4457.0 252.042023 224502.0 253.025879 768878.0 278.021698 8068.0 295.047455 27190.0 309.088318 191691.0 326.115295 45571.0 369.120789 2462895.0 410.147125 69355.0 429.176392 7407.0 737.232666 34428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111895 PEPMASS=408.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1ccc(OC)c(Cl)c1 INCHI=InChI=1S/C17H18ClN5O3S/c1-4-12(15(24)21-9-5-6-11(26-3)10(18)7-9)27-17-22-13-14(23(17)2)19-8-20-16(13)25/h5-8,12H,4H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=FEHHMSNGWJVOJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111895 SCANS=9461 58.565102 3544.0 59.10873 3766.0 66.732277 3481.0 69.034363 3235.0 151.061462 7937.0 156.020996 379680.0 162.052567 4347.0 163.063004 31744.0 163.098633 15105.0 176.070084 8575.0 181.017593 149741.0 182.025513 185074.0 183.03331 184414.0 184.016098 51703.0 184.052307 4353.0 190.085129 6202.0 191.093857 217580.0 194.036438 4671.0 195.032959 50479.0 198.067245 44764.0 208.052658 8145.0 223.064606 3640025.0 226.062271 14455.0 251.059402 9089268.0 252.090958 6536.0 390.078918 22909.0 408.088593 1011421.0 408.140106 40795.0 422.71524 4532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111896 PEPMASS=406.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1ccc(OC)c(Cl)c1 INCHI=InChI=1S/C17H18ClN5O3S/c1-4-12(15(24)21-9-5-6-11(26-3)10(18)7-9)27-17-22-13-14(23(17)2)19-8-20-16(13)25/h5-8,12H,4H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=FEHHMSNGWJVOJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111896 SCANS=9462 63.710789 2448.0 73.956947 2921.0 91.829079 2230.0 104.95755 2245.0 106.586731 2412.0 140.998276 10034.0 149.046997 206191.0 179.003403 5512.0 180.011261 496309.0 180.060547 11412.0 181.019073 319848.0 223.065811 86615.0 229.745483 2752.0 240.996582 25004.0 249.044403 18476.0 256.02063 145522.0 263.408386 2821.0 282.4133 2777.0 289.037262 32224.0 304.060852 67050.0 320.037384 5943.0 406.074677 565021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111897 PEPMASS=430.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1ccc(OC)c(Cl)c1 INCHI=InChI=1S/C17H18ClN5O3S/c1-4-12(15(24)21-9-5-6-11(26-3)10(18)7-9)27-17-22-13-14(23(17)2)19-8-20-16(13)25/h5-8,12H,4H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=FEHHMSNGWJVOJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111897 SCANS=9463 50.865898 3247.0 75.758713 2914.0 77.997887 3045.0 80.30455 3006.0 92.355888 2979.0 157.36438 3033.0 173.043747 12818.0 183.033447 3848.0 194.912582 3240.0 200.020538 3699.0 204.007492 440904.0 205.015244 593212.0 234.028549 28079.0 248.045761 23488.0 273.040192 32363.0 289.403351 4393.0 415.049164 12837.0 429.563049 48074.0 430.070526 7751807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111898 PEPMASS=813.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1ccc(OC)c(Cl)c1 INCHI=InChI=1S/C17H18ClN5O3S/c1-4-12(15(24)21-9-5-6-11(26-3)10(18)7-9)27-17-22-13-14(23(17)2)19-8-20-16(13)25/h5-8,12H,4H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=FEHHMSNGWJVOJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111898 SCANS=9464 60.396481 2826.0 60.537781 4016.0 82.700203 3245.0 84.339684 3099.0 149.046707 35300.0 157.970566 3803.0 160.467972 4214.0 180.011002 94072.0 181.018768 56824.0 208.598434 16615.0 213.848785 4384.0 223.066574 17475.0 256.019684 27085.0 289.039642 5198.0 304.06192 14067.0 339.662048 3512.0 346.721893 4131.0 388.410004 3535.0 406.074524 342467.0 657.455811 3497.0 828.338623 3893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111899 PEPMASS=356.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=N)O)ccc3C2=O)cc1OC INCHI=InChI=1S/C19H17NO6/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H2,20,21)/b17-8- INCHIAUX=FYEVYTIYUXVOQT-IUXPMGMMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111899 SCANS=9465 71.755676 2775.0 74.094902 2876.0 77.197777 4062.0 90.126343 3420.0 92.389427 4573.0 104.29406 4461.0 104.301437 3203.0 137.023483 45278.0 137.059509 29846.0 147.044601 4981.0 148.051758 62805.0 148.457733 3009.0 151.038666 4972.0 163.039352 36581.0 167.033188 4312.0 172.321167 3142.0 175.040878 3536.0 176.046051 3717.0 181.137665 3119.0 194.044922 27293.0 208.537766 9814.0 212.114044 2606.0 220.060165 5749.0 224.053757 4906.0 227.106003 6160.0 228.661087 3542.0 229.085815 7825.0 237.054108 22820.0 238.062103 50284.0 239.069717 5141.0 241.594452 3596.0 243.102188 34931.0 253.048721 15818.0 255.06514 29698.0 256.072174 4099.0 265.048706 35115.0 266.056976 223601.0 267.065063 45360.0 268.069244 3654.0 269.04541 12861.0 269.080566 48494.0 270.088196 4550.0 271.096161 12885.0 283.059631 97389.0 283.093872 9029.0 284.067291 182222.0 294.075195 42032.0 295.084198 47908.0 298.083221 204881.0 299.090881 1597438.0 300.124908 5111.0 310.070282 13685.0 311.091034 16004.0 312.086761 19987.0 322.068451 34728.0 323.078461 95956.0 324.086304 34332.0 326.064789 19996.0 340.080902 58752.0 341.089966 76500.0 356.112274 6431839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111900 PEPMASS=400.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=N)O)ccc3C2=O)cc1OC INCHI=InChI=1S/C19H17NO6/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H2,20,21)/b17-8- INCHIAUX=FYEVYTIYUXVOQT-IUXPMGMMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111900 SCANS=9466 67.75695 2238.0 145.748093 2297.0 152.275345 2513.0 281.070831 17005.0 285.461456 2588.0 296.09259 37097.0 297.07782 4436.0 330.701935 2307.0 354.098572 103588.0 400.104767 4179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111901 PEPMASS=354.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=N)O)ccc3C2=O)cc1OC INCHI=InChI=1S/C19H17NO6/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H2,20,21)/b17-8- INCHIAUX=FYEVYTIYUXVOQT-IUXPMGMMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111901 SCANS=9467 68.554947 2373.0 70.156227 2160.0 70.66423 2034.0 89.611443 2930.0 118.677406 2687.0 130.914017 2158.0 136.233093 2395.0 147.578247 2685.0 176.12973 2556.0 204.194687 2177.0 209.88031 2379.0 210.513397 3260.0 210.532761 3104.0 239.905426 2824.0 252.068359 2702.0 266.045349 33105.0 281.069275 131751.0 282.053101 9568.0 296.092682 176148.0 297.076843 33923.0 308.057312 5693.0 339.072998 4077.0 354.098175 578921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111902 PEPMASS=355.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}acetamide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=N)O)ccc3C2=O)cc1OC INCHI=InChI=1S/C19H17NO6/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H2,20,21)/b17-8- INCHIAUX=FYEVYTIYUXVOQT-IUXPMGMMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111902 SCANS=9468 56.96833 2146.0 59.830872 2243.0 60.539051 2519.0 61.376461 2383.0 73.145813 2388.0 102.73275 2344.0 147.663986 2383.0 163.13945 2481.0 164.401764 2416.0 199.919418 2543.0 255.064941 13895.0 267.065582 10945.0 283.059143 19220.0 297.07309 4719.0 298.083649 11750.0 308.901459 8656.0 309.061584 5682.0 312.085876 22969.0 324.08609 28420.0 331.914856 10355.0 331.960754 3094.0 340.08136 72686.0 354.096588 64424.0 355.104523 576271.0 356.112152 12309.0 615.099915 2996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111903 PEPMASS=313.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C#N)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-7-5-4-6-11(13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=IAVZPCZYHOTTRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111903 SCANS=9469 60.78904 2990.0 73.971802 3182.0 82.424843 4476.0 91.054314 37746.0 92.995743 3017.0 93.676453 2813.0 101.425461 3060.0 104.318817 3911.0 105.033203 12277.0 109.064873 28278.0 114.941223 3095.0 117.044434 17272.0 137.059525 40874.0 138.067383 89589.0 139.038681 13750.0 139.074814 15867.0 145.039474 287990.0 148.677399 2911.0 149.023346 15371.0 153.054443 3385.0 153.850983 3664.0 154.062256 1092849.0 158.016907 3032.0 163.048782 3470.0 169.085693 1285161.0 181.04892 3349.0 195.064972 204958.0 196.068466 4526.0 223.086014 30542.0 224.093521 35624.0 239.080139 10290.0 248.899246 17549.0 251.080093 17029.0 252.088699 44391.0 255.075592 7109.0 266.911133 5068.0 267.075897 223786.0 269.090851 36172.0 279.075043 33435.0 280.08432 21687.0 283.035675 6040.0 283.07074 183252.0 295.106689 3718.0 297.086456 90950.0 298.092865 11151.0 313.117432 2935479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111904 PEPMASS=335.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C#N)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-7-5-4-6-11(13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=IAVZPCZYHOTTRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111904 SCANS=9470 52.55835 2169.0 75.015831 2077.0 104.304832 3447.0 135.160919 2426.0 158.002121 2753.0 169.967819 2210.0 196.83815 2483.0 247.166138 9349.0 335.098938 679402.0 335.175903 103852.0 353.110504 2832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111905 PEPMASS=311.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C#N)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-7-5-4-6-11(13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=IAVZPCZYHOTTRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111905 SCANS=9471 56.857262 2163.0 99.692749 2457.0 100.288849 2516.0 104.327271 3079.0 137.023727 2996.0 146.96106 36788.0 174.955887 291865.0 190.870773 2501.0 213.179031 3096.0 220.565613 2352.0 242.94342 61882.0 267.076569 16992.0 280.048828 4204.0 281.056427 286069.0 295.071991 48407.0 296.050262 3655.0 296.07959 171784.0 311.103333 983701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111906 PEPMASS=436.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-22(28)26(20-11-6-5-9-17(18)20)14-21(27)25-19-10-7-8-15(2)16(19)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=OTRACFKSPBFKRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111906 SCANS=9472 66.743027 3125.0 73.954613 3545.0 82.40052 2482.0 92.380531 2644.0 112.246147 3008.0 115.055229 2791.0 116.049988 3743.0 118.65229 3641.0 120.081947 4669.0 128.051178 6330.0 130.066116 23664.0 132.045425 14643.0 136.208496 3026.0 144.045456 52302.0 146.060699 3369.0 158.048111 13695.0 158.061234 32767.0 160.04039 45434.0 174.202591 2606.0 176.070999 26238.0 184.04039 14558.0 197.108063 3470.0 199.12384 117944.0 201.103088 27450.0 202.050308 3656.0 209.303421 5262.0 209.323242 3837.0 213.102966 65884.0 215.11937 21334.0 229.09816 40966.0 243.113312 27426.0 245.092667 20904.0 245.777542 2675.0 269.09137 6227.0 275.104492 22835.0 305.129333 73137.0 390.182281 1161026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111907 PEPMASS=390.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-22(28)26(20-11-6-5-9-17(18)20)14-21(27)25-19-10-7-8-15(2)16(19)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=OTRACFKSPBFKRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111907 SCANS=9473 57.98843 3147.0 58.22097 2931.0 59.013248 17841.0 86.060623 6337.0 92.050201 20229.0 92.378967 3721.0 100.076889 5635.0 113.946503 3271.0 115.054932 16562.0 116.050293 64323.0 120.081688 95626.0 128.050476 214660.0 130.066132 272039.0 131.037674 7288.0 132.045486 84881.0 142.066406 28910.0 143.061157 12943.0 144.045364 391372.0 144.081207 15912.0 146.06076 25167.0 156.069214 61620.0 157.077332 39245.0 158.048172 164861.0 158.061157 331869.0 160.04039 471419.0 160.075867 36419.0 172.040253 31727.0 174.05571 24144.0 176.035065 5128.0 176.071655 160059.0 183.092697 17666.0 184.040314 114669.0 184.058914 4495.0 186.056656 4331.0 197.108337 82494.0 199.124115 753610.0 201.103348 339792.0 202.050735 60705.0 211.086777 4491.0 213.103302 499643.0 215.118942 106016.0 225.103897 7929.0 227.082916 15055.0 229.098053 450849.0 231.113998 28020.0 243.092072 6539.0 243.113663 290092.0 245.093002 374889.0 269.092743 126025.0 275.103821 404333.0 287.103241 22966.0 305.129456 954976.0 337.119537 52453.0 349.118866 22457.0 390.182526 3872620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111908 PEPMASS=414.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-22(28)26(20-11-6-5-9-17(18)20)14-21(27)25-19-10-7-8-15(2)16(19)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=OTRACFKSPBFKRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111908 SCANS=9474 63.382339 2661.0 73.94352 3027.0 86.780952 2765.0 96.139793 2801.0 104.27224 3228.0 116.522881 2854.0 120.318657 3149.0 210.434021 5157.0 276.074615 2955.0 293.088074 4380.0 300.915955 3686.0 324.93808 2743.0 396.170441 21884.0 414.177734 3400313.0 432.187195 3406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111909 PEPMASS=392.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-22(28)26(20-11-6-5-9-17(18)20)14-21(27)25-19-10-7-8-15(2)16(19)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=OTRACFKSPBFKRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111909 SCANS=9475 53.591339 2754.0 61.221352 2532.0 70.065567 5712.0 104.272903 3229.0 126.931511 2821.0 128.050247 3023.0 130.064911 58753.0 130.074997 3837.0 144.04454 3291.0 146.05986 52127.0 157.953201 3371.0 158.059677 78016.0 186.055328 5992.0 199.124146 3471.0 201.066086 13322.0 215.117401 14979.0 231.112167 98496.0 231.137543 3819.0 243.112289 519666.0 263.065704 2926.0 271.107025 1710683.0 284.138641 16763.0 413.497284 3032.0 419.071716 3252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111910 PEPMASS=470.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{[1,4a-dimethyl-7-(methylethyl)(1,2,3,4,9,10,10a,4a-octahydrophenanthryl)]meth yl}[(4-methoxy-3-methylphenyl)sulfonyl]amine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cc1C INCHI=InChI=1S/C28H39NO3S/c1-19(2)21-8-11-24-22(17-21)9-13-26-27(4,14-7-15-28(24,26)5)18-29-33(30,31)23-10-12-25(32-6)20(3)16-23/h8,10-12,16-17,19,26,29H,7,9,13-15,18H2,1-6H3 INCHIAUX=IOFATHVLOIXNOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111910 SCANS=9476 53.03936 3315.0 53.454948 2917.0 55.054619 25408.0 57.070499 24488.0 57.42366 3263.0 63.147572 3249.0 67.054672 5065.0 69.070389 28096.0 81.070137 6843.0 82.041573 4387.0 83.085716 98658.0 90.97673 4366.0 91.054382 33981.0 93.069443 4377.0 95.085472 3843.0 97.10128 58879.0 105.069099 3885.0 109.101379 11502.0 111.116547 27928.0 115.054771 3851.0 117.061073 5660.0 117.069832 96564.0 123.116531 17220.0 129.06955 35101.0 129.987366 13134.0 131.085464 513937.0 133.101044 7983.0 137.059601 35958.0 139.075104 26133.0 143.085236 62308.0 145.100998 79532.0 147.116409 5984.0 149.070923 46648.0 157.100906 25651.0 159.116699 382989.0 161.131409 7132.0 171.116562 77168.0 173.13237 3922813.0 185.007858 7438.0 185.026459 222741.0 185.132339 253344.0 187.147888 238832.0 199.147995 44490.0 202.053497 6642.0 211.147552 5974.0 213.163605 88956.0 214.052383 37343.0 227.178162 34217.0 265.961731 17001.0 267.208771 4699.0 269.225922 407647.0 284.237335 40023.0 453.245819 7308.0 470.271423 1846007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111911 PEPMASS=492.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{[1,4a-dimethyl-7-(methylethyl)(1,2,3,4,9,10,10a,4a-octahydrophenanthryl)]meth yl}[(4-methoxy-3-methylphenyl)sulfonyl]amine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cc1C INCHI=InChI=1S/C28H39NO3S/c1-19(2)21-8-11-24-22(17-21)9-13-26-27(4,14-7-15-28(24,26)5)18-29-33(30,31)23-10-12-25(32-6)20(3)16-23/h8,10-12,16-17,19,26,29H,7,9,13-15,18H2,1-6H3 INCHIAUX=IOFATHVLOIXNOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111911 SCANS=9477 72.00621 3209.0 89.28595 2986.0 89.768753 3314.0 99.106339 2947.0 99.504837 2920.0 118.382156 3467.0 136.191055 2969.0 145.596054 3061.0 163.889648 3304.0 209.766541 6240.0 477.22879 13871.0 489.418488 3999.0 492.253571 5797260.0 495.112061 4451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111912 PEPMASS=396.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OHRIBSRUGFSETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111912 SCANS=9478 59.013321 19059.0 59.016369 2904.0 75.882729 3101.0 80.050507 3832.0 84.311989 3012.0 86.060753 7463.0 92.050369 24833.0 92.384407 5259.0 100.076553 13159.0 104.291656 4832.0 105.880814 3583.0 116.050667 54250.0 126.011627 191823.0 128.050659 214537.0 130.066269 314163.0 131.036758 4064.0 132.045746 37079.0 141.227234 3067.0 142.029663 4904.0 142.066162 27376.0 143.060852 6145.0 144.045547 135505.0 144.081863 20021.0 146.025024 4873.0 146.060516 5906.0 156.045898 13207.0 156.069366 79788.0 157.053268 4907.0 157.077057 37127.0 158.048141 208533.0 158.061172 325704.0 160.04039 235179.0 160.075226 4526.0 169.077087 4622.0 172.040131 32306.0 174.056015 23836.0 176.071686 187850.0 182.049377 3425.0 183.092682 7041.0 184.040329 216295.0 186.056046 7000.0 197.108337 91696.0 199.1241 771843.0 201.103333 234841.0 202.051025 160346.0 213.103394 532530.0 215.119019 97890.0 225.103104 12677.0 227.0811 6518.0 228.030334 16205.0 228.091507 5106.0 229.098175 413424.0 231.115219 26158.0 243.1138 234519.0 245.093124 241682.0 261.519165 3900.0 269.093079 287438.0 275.103943 225479.0 287.10379 7926.0 311.059174 629190.0 355.048767 4865.0 394.053467 4716.0 396.11203 4857901.0 398.185486 5050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111913 PEPMASS=398.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OHRIBSRUGFSETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111913 SCANS=9479 70.45826 2707.0 70.545143 3184.0 71.042519 2597.0 71.203484 2682.0 74.292023 2746.0 86.600922 2822.0 92.38073 3078.0 104.290573 2840.0 107.404449 2530.0 128.050522 5624.0 130.065063 80900.0 144.044098 13880.0 146.059967 72855.0 157.075958 6348.0 158.059906 120390.0 173.070831 6381.0 186.054977 6463.0 199.121643 3413.0 201.065628 17077.0 215.117096 12828.0 231.112518 144370.0 243.112518 645971.0 245.898376 2996.0 263.010742 30271.0 271.10733 2144732.0 284.138428 30147.0 365.992584 42457.0 398.019379 57525.0 398.076538 5298.0 398.235382 3095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111914 PEPMASS=442.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OHRIBSRUGFSETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111914 SCANS=9480 60.547192 3202.0 62.95594 2554.0 62.989799 2132.0 90.66684 2447.0 92.388924 3219.0 126.011742 6369.0 128.051514 3312.0 130.066025 12085.0 144.045776 3125.0 147.032761 3390.0 156.069122 2817.0 158.048141 5016.0 158.061295 12365.0 176.071945 10065.0 181.226608 2717.0 184.040024 12081.0 199.123627 38485.0 213.103577 28441.0 215.116959 3825.0 229.097748 12445.0 243.113617 9674.0 245.091553 3397.0 256.042297 15113.0 265.070679 10345.0 269.093719 9946.0 275.104553 5542.0 279.03186 102189.0 293.048798 3406.0 297.043488 4626.0 311.061523 18532.0 319.027496 15877.0 353.086945 2959.0 368.114044 3711.0 396.111786 404311.0 442.095093 233674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111915 PEPMASS=420.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OHRIBSRUGFSETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111915 SCANS=9481 66.025558 3467.0 68.080307 2992.0 74.740196 2934.0 84.302597 3155.0 85.340393 3068.0 85.885567 2919.0 92.380829 3891.0 98.444977 3075.0 118.656487 3223.0 124.891571 3384.0 132.108948 3985.0 176.628815 2926.0 243.112869 13592.0 271.105927 23196.0 307.103485 13557.0 402.096497 25501.0 417.893311 5947.0 420.10791 7779880.0 420.929382 4208.0 422.340546 4044.0 438.11731 11233.0 460.100311 7755.0 461.135071 59330.0 545.307373 3703.0 620.833496 3622.0 730.798523 4228.0 818.189209 3451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111916 PEPMASS=234.149 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cephaeline CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21 INCHI=InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 INCHIAUX=DTGZHCFJNDAHEN-OZEXIGSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111916 SCANS=9482 55.054649 12484.0 56.049931 1240489.0 57.053249 15993.0 63.213402 7828.0 64.185097 8441.0 66.743378 9558.0 67.054749 10399.0 68.049812 52628.0 70.065269 15458.0 79.035881 8844.0 79.054497 51403.0 81.069908 13895.0 82.065262 40213.0 83.085823 147349.0 84.080994 165326.0 85.534416 8392.0 89.012711 9246.0 91.054092 107698.0 93.069778 46718.0 95.04921 20019.0 98.096207 13373.0 103.054314 19587.0 105.069862 254953.0 107.049141 38766.0 107.085228 18918.0 108.080452 65562.0 109.064819 10246.0 110.096382 2744187.0 110.349243 9793.0 110.570381 16269.0 111.099564 99318.0 112.111893 39175.0 116.062302 57997.0 117.069794 304607.0 118.041252 19901.0 119.048813 94027.0 119.085693 36106.0 120.056953 20800.0 120.080833 12085.0 121.064629 48146.0 122.073303 11261.0 122.095917 17624.0 123.080872 10501.0 124.112259 107454.0 124.585808 50407.0 129.069305 32733.0 130.077667 60973.0 131.049072 110201.0 131.08522 113862.0 132.055954 18582.0 133.06488 233343.0 134.072479 91089.0 135.044128 19923.0 135.080276 121205.0 136.111923 115714.0 137.059341 76689.0 137.594116 16875.0 143.085907 55634.0 143.592712 19051.0 144.057083 179536.0 145.064713 222397.0 145.100311 10506.0 146.071869 47696.0 147.044281 10870.0 147.080292 21891.0 148.05249 10808.0 148.075317 12430.0 149.059647 63520.0 150.067444 1237189.0 150.601135 39228.0 151.075317 968055.0 152.078964 43998.0 155.085846 16505.0 157.064651 40476.0 157.100327 14545.0 158.07222 21095.0 159.080002 22663.0 160.08902 12088.0 161.059448 261341.0 162.06752 244398.0 163.075104 143008.0 164.082977 47240.0 165.090897 9043208.0 166.078766 19640.0 166.094315 424293.0 169.063263 13521.0 170.072968 13226.0 171.080246 47817.0 171.117599 41001.0 173.096191 15872.0 175.074799 74524.0 176.083008 1337553.0 177.0905 236785.0 178.084 76424.0 179.105728 21517.0 180.101562 409694.0 181.104172 20311.0 183.080246 57107.0 185.096252 20558.0 185.131332 19334.0 187.074997 22582.0 188.082672 49564.0 188.110321 12704.0 189.075958 18354.0 189.091629 37371.0 190.083618 32541.0 190.099091 45608.0 191.089615 71317.0 191.107224 58949.0 192.101517 801927.0 193.10495 41757.0 195.624817 869741.0 196.126648 104598.0 199.111771 80400.0 202.110687 13813.0 203.10582 55796.0 204.101593 23007.0 205.109161 215228.0 206.11644 57383.0 209.622238 3391281.0 209.720413 39056.0 210.124054 492553.0 210.629883 173063.0 211.11145 12180.0 211.131042 37275.0 211.637772 63477.0 212.62709 66356.0 213.127319 41557.0 214.119019 9883.0 215.106323 48220.0 216.114334 37388.0 217.121506 39864.0 217.619186 11932.0 218.12323 958631.0 218.624939 140760.0 219.63559 60940.0 220.133011 171551.0 225.128799 51059.0 225.635269 19922660.0 226.136826 3018793.0 226.157867 119896.0 230.117081 43623.0 231.13768 156254.0 232.13414 54563.0 234.148438 2711889.0 234.649933 431670.0 240.136612 11840.0 240.174454 66531.0 242.11467 13440.0 243.137375 22624.0 244.132736 56095.0 246.148346 951154.0 247.152313 58880.0 248.162735 17592.0 254.153564 488605.0 255.15683 47206.0 256.131104 17318.0 256.169647 12117.0 258.150085 45578.0 260.164734 73527.0 268.170258 65868.0 270.148499 64590.0 271.155762 58412.0 272.163116 94821.0 274.179657 537224.0 274.213745 18199.0 275.184998 73038.0 286.179535 1450677.0 287.182861 130693.0 288.195465 74817.0 300.195526 50888.0 303.206268 71475.0 317.220184 74581.0 406.234344 11527.0 418.234558 12605.0 421.221863 17009.0 422.230011 96022.0 423.237091 54622.0 424.247253 13978.0 436.246338 176137.0 438.262817 2638983.0 439.266632 388143.0 450.263519 72731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111917 PEPMASS=467.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cephaeline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21 INCHI=InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 INCHIAUX=DTGZHCFJNDAHEN-OZEXIGSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111917 SCANS=9483 57.554001 2448.0 66.395157 2438.0 73.312492 2639.0 74.513847 2694.0 104.281754 2404.0 118.6539 3069.0 124.863869 2437.0 135.325714 3029.0 151.075272 10780.0 157.969116 2759.0 160.089447 2896.0 163.075653 10368.0 165.091202 18344.0 179.106873 3005.0 180.101379 20384.0 191.106949 12665.0 192.102142 15826.0 206.11763 6525.0 220.133698 5194.0 221.119949 2871.0 244.131546 4177.0 246.148529 104740.0 260.164459 6125.0 272.163818 13934.0 274.18042 46317.0 286.180084 10584.0 288.19754 4840.0 301.006592 3043.0 321.414124 3097.0 373.328979 3360.0 422.232178 14970.0 428.483154 3037.0 450.263763 28038.0 465.273438 3549.0 467.289917 1135157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111918 PEPMASS=351.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(4-ethylphenyl)indol-3-ylmethyl]indole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C25H22N2/c1-2-17-11-13-18(14-12-17)25(21-15-26-23-9-5-3-7-19(21)23)22-16-27-24-10-6-4-8-20(22)24/h3-16,25-27H,2H2,1H3 INCHIAUX=HJWBXYHQLYFQQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111918 SCANS=9484 65.038879 6887.0 77.038811 8940.0 79.054337 49800.0 91.054237 771788.0 92.376877 8868.0 93.069847 10932.0 96.134041 7436.0 103.0541 32180.0 103.678741 6860.0 104.061752 55185.0 104.287033 8039.0 106.057442 11406.0 106.064934 213478.0 109.805183 7985.0 115.053864 14525.0 117.069679 266219.0 118.065117 83203.0 119.08535 15463104.0 130.06488 546357.0 130.081436 8953.0 178.077469 33034.0 179.085281 78922.0 197.226837 6463.0 202.076797 7440.0 204.080139 259998.0 205.088104 1178415.0 206.094803 101691.0 207.116348 11378.0 208.100159 14624.0 217.086929 21403.0 218.095825 73611.0 219.10434 183317.0 222.126923 10852.0 229.02417 7199.0 229.086868 49847.0 230.096542 85380.0 231.092377 14364.0 232.098816 973380.0 233.106155 163671.0 234.127106 9769102.0 235.134628 13488.0 243.103851 112699.0 244.093765 12238.0 245.106491 662294.0 246.110962 38814.0 258.127075 1197862.0 259.134399 28573.0 276.137329 11186.0 299.152191 9732.0 305.117981 30119.0 307.121552 28326.0 321.137543 52616.0 322.14505 283691.0 323.153107 9230.0 334.154327 46738.0 336.160706 170120.0 349.16803 16674.0 350.171539 74943.0 351.183868 14818860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111919 PEPMASS=395.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[(4-ethylphenyl)indol-3-ylmethyl]indole CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C25H22N2/c1-2-17-11-13-18(14-12-17)25(21-15-26-23-9-5-3-7-19(21)23)22-16-27-24-10-6-4-8-20(22)24/h3-16,25-27H,2H2,1H3 INCHIAUX=HJWBXYHQLYFQQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111919 SCANS=9485 53.28577 2006.0 62.700508 2502.0 64.29213 2058.0 66.75737 2278.0 67.205338 2156.0 104.307289 3449.0 104.900131 2530.0 112.986298 2294.0 116.050629 3260.0 130.992493 4185.0 136.231445 2499.0 146.024338 2165.0 146.938446 11304.0 180.989471 2358.0 190.928421 25433.0 197.509109 2183.0 219.711166 2860.0 258.915192 3138.0 268.378662 2428.0 328.982056 4321.0 330.979492 41668.0 349.167297 13905.0 351.148438 10047.0 354.977661 10063.0 374.980927 4458.0 375.699402 2845.0 394.976105 52956.0 395.085876 4501.0 395.139771 80689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111920 PEPMASS=369.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(2,4-dinitrophenyl)amino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N4O6/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27/h1-6,8-9,15,18-19H,7H2,(H,22,23) INCHIAUX=LAPUOPKWYOOCKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111920 SCANS=9486 58.064541 2867.0 65.013847 2953.0 65.998169 2725.0 102.02285 4330.0 104.038094 4884.0 104.28627 2645.0 105.422081 2532.0 115.029762 11769.0 116.050728 53868.0 119.025108 16417.0 122.024292 3408.0 130.066406 4859.0 132.033264 57658.0 132.044495 7195.0 136.21405 3435.0 138.019485 19147.0 144.033081 5465.0 144.045471 131133.0 147.019852 87464.0 148.027802 98170.0 149.035446 6630.0 152.022766 28008.0 153.030869 21594.0 154.053986 5141.0 160.014999 4051.0 160.028458 4837.0 162.030914 337153.0 164.927872 19311.0 165.030304 37810.0 165.664642 2816.0 166.024704 5258.0 166.038315 5189.0 168.017593 73392.0 168.041519 10961.0 170.987289 3050.0 174.056046 14705.0 174.956085 5570.0 175.038422 14854.0 177.017868 211116.0 178.025726 318272.0 179.046661 5296.0 190.007309 5025.0 190.025665 67422.0 207.027954 27575.0 209.980423 4716.0 210.000824 3375.0 218.071701 19657.0 231.079453 6718.0 232.914001 5868.0 247.152435 3353.0 254.987198 3700.0 258.067535 34702.0 259.075073 54558.0 260.082916 32799.0 262.0625 10724.0 264.991394 4103.0 279.088623 111976.0 282.981873 5435.0 289.073212 968073.0 290.081085 432158.0 290.485077 2991.0 304.982758 22896.0 307.083344 17111.0 348.978912 13575.0 368.978882 97963.0 369.083496 4342.0 369.228058 15811.0 391.57486 2864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111921 PEPMASS=739.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(2,4-dinitrophenyl)amino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N4O6/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27/h1-6,8-9,15,18-19H,7H2,(H,22,23) INCHIAUX=LAPUOPKWYOOCKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111921 SCANS=9487 52.427471 3880.0 71.347214 3911.0 78.736557 4281.0 82.400673 4338.0 92.38179 4548.0 93.025284 4020.0 102.022217 14439.0 104.037872 15997.0 116.042618 4740.0 116.050728 99550.0 119.024498 10032.0 120.008797 16090.0 122.025703 4526.0 130.065643 5411.0 132.033173 107032.0 132.044952 19888.0 136.212967 4671.0 138.01918 17404.0 144.045486 237087.0 145.040207 20039.0 147.020142 151629.0 148.015335 6228.0 148.027924 174093.0 148.041046 7442.0 149.03537 20858.0 152.02272 46904.0 153.030624 38799.0 154.05368 15236.0 160.027817 4622.0 162.031036 678547.0 165.030365 73553.0 166.025482 16339.0 168.017715 130242.0 168.04126 16745.0 174.056137 60337.0 175.038712 35715.0 177.018051 378127.0 178.025894 671470.0 179.045853 8144.0 190.025833 132095.0 199.627426 4224.0 207.028702 60416.0 218.072327 28344.0 231.078262 6759.0 233.071396 6324.0 242.073624 5772.0 258.06723 51422.0 259.074921 96613.0 260.082611 87670.0 262.062103 26179.0 279.088776 237615.0 288.065796 7756.0 289.073334 1831508.0 290.081207 830506.0 290.110443 15007.0 294.088501 9038.0 295.095459 17698.0 307.083984 134022.0 321.062897 5555.0 369.08429 2110389.0 388.283386 4554.0 701.190369 5226.0 739.176392 75535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111922 PEPMASS=371.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(2,4-dinitrophenyl)amino]-3-indol-3-ylpropanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N4O6/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27/h1-6,8-9,15,18-19H,7H2,(H,22,23) INCHIAUX=LAPUOPKWYOOCKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111922 SCANS=9488 51.50285 2279.0 104.269501 2913.0 118.064911 68312.0 130.06517 23138.0 135.585037 2649.0 142.06543 3436.0 142.303452 2458.0 143.07309 5615.0 144.080658 76697.0 144.889786 2397.0 146.059937 443870.0 149.992645 2304.0 160.074875 4013.0 170.059937 28409.0 188.070419 1191412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111923 PEPMASS=383.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=HYJMKWLIVLWCTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111923 SCANS=9489 69.664627 3241.0 72.776848 3139.0 89.038834 14204.0 105.069809 245088.0 106.073036 50675.0 119.96627 3891.0 125.015129 3252253.0 160.786758 3343.0 166.041885 27049.0 167.001816 4806.0 209.158844 7051.0 209.17746 3755.0 214.762375 3535.0 257.048523 245687.0 258.056427 378378.0 271.063812 24867.0 356.126831 17397.0 365.761414 3524.0 381.129242 5551.0 382.601624 113581.0 383.071655 6423365.0 383.600922 5025.0 385.033966 4664.0 420.085419 4498.0 428.131226 4250.0 444.07373 3954.0 556.55249 4335.0 572.066772 4025.0 659.129089 4083.0 660.132385 41573.0 661.129517 20506.0 678.138977 18345.0 679.141113 6720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111924 PEPMASS=405.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=HYJMKWLIVLWCTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111924 SCANS=9490 78.279823 2742.0 91.808517 2731.0 96.680023 2961.0 104.290329 3340.0 105.069946 3893.0 127.012299 3919.0 142.468735 2807.0 170.847168 2843.0 187.070038 2754.0 208.945877 5013.0 224.125885 2912.0 279.030823 83515.0 280.038422 147774.0 345.203339 10952.0 404.544983 5856.0 405.054016 3164961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111925 PEPMASS=381.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(3-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=HYJMKWLIVLWCTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111925 SCANS=9491 57.975231 32560.0 58.428711 2698.0 59.601639 2421.0 65.01403 4369.0 65.998123 5541.0 68.55584 2946.0 72.507698 2858.0 76.197357 2728.0 92.025238 10520.0 115.858437 2660.0 118.992653 4366.0 130.050385 3739.0 155.061401 82248.0 168.988647 5799.0 180.988647 5279.0 197.059052 36224.0 198.066864 5826.0 225.078125 438437.0 229.26593 2945.0 230.984985 3236.0 255.034195 87916.0 256.04245 1394157.0 266.986206 6499.0 294.980377 14836.0 314.987305 3345.0 338.051941 6379.0 340.982574 14421.0 360.976074 16247.0 380.977844 119980.0 381.058136 554852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111926 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111926 SCANS=9492 72.992912 4602629.0 73.98008 83295.0 78.023422 83208.0 92.409927 100410.0 105.313744 85661.0 118.69529 88001.0 123.045197 1426483.0 133.029755 1291581.0 135.045166 4060232.0 151.040359 119054.0 161.02449 69194864.0 179.035004 7775512.0 197.045547 20719696.0 208.183716 89647.0 208.463028 357148.0 214.388458 80535.0 223.024841 479034.0 280.056244 85745.0 303.410004 174681.0 303.444092 100669.0 353.483734 99610.0 359.077209 17609228.0 374.085693 88952.0 383.464813 104244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111927 PEPMASS=181.05 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111927 SCANS=9493 52.174339 6022.0 57.59573 7031.0 59.648991 6675.0 70.942497 10516.0 79.054626 11140.0 88.476677 6743.0 89.038857 68728.0 91.054443 14268.0 93.034271 12093.0 107.049477 83375.0 111.044357 73691.0 111.968292 9965.0 117.033707 197669.0 119.048981 13027.0 135.044067 763877.0 139.038956 228478.0 145.028275 947003.0 153.850754 7458.0 157.973404 8219.0 163.038849 8391093.0 181.049179 126552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111928 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111928 SCANS=9494 56.302589 2941.0 69.121986 2586.0 72.992981 88562.0 93.257362 2714.0 119.096031 2267.0 123.044998 26071.0 127.170853 2928.0 133.03006 23230.0 135.045425 64808.0 160.213577 2683.0 161.024551 1049795.0 179.03508 125922.0 197.045746 327965.0 210.74321 2835.0 223.025467 5620.0 274.119781 3087.0 328.373352 2476.0 359.077576 262048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111929 PEPMASS=395.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111929 SCANS=9495 50.485199 2522.0 52.57233 2434.0 66.767159 2778.0 69.073349 2283.0 70.219322 2751.0 72.009361 2502.0 72.992897 55472.0 82.234398 2502.0 82.429153 2513.0 92.412201 3196.0 104.325127 3831.0 118.962593 2388.0 123.045082 10529.0 133.03006 3968.0 135.045197 32766.0 161.024551 685750.0 179.035141 101220.0 197.045685 203849.0 223.025513 4077.0 331.465149 3033.0 359.077515 907582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111930 PEPMASS=181.05 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111930 SCANS=9496 70.942093 12330.0 82.376663 2617.0 84.959747 3685.0 89.038658 12002.0 91.054817 3088.0 91.365242 2231.0 93.033623 2748.0 98.975479 4111.0 107.048813 15518.0 109.559258 2344.0 111.043999 10207.0 111.968353 12741.0 116.971588 2876.0 116.985649 8119.0 117.03344 29701.0 135.044022 138364.0 135.055847 4933.0 139.038956 30157.0 145.028351 164200.0 157.930557 2937.0 157.973923 10745.0 163.03894 1301755.0 174.985703 4376.0 175.984329 9214.0 181.048843 17065.0 181.076385 11882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111931 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Prunin, Naringenin-7-O-glucoside CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16?,18+,19+,20-,21?/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-HMHIVLFSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111931 SCANS=9497 54.640839 3349.0 63.02367 14759.0 65.002937 34540.0 68.38028 3144.0 73.92881 3294.0 79.794533 3938.0 83.013741 35993.0 88.755463 3673.0 92.371902 4309.0 93.034554 280412.0 104.277992 5979.0 107.013977 136958.0 119.05027 691681.0 121.029694 6312.0 125.024368 45352.0 137.024841 7397.0 142.106461 3979.0 145.030197 17648.0 149.023941 6463.0 151.00386 2034514.0 164.01178 8403.0 165.019699 82357.0 169.014221 36311.0 175.003815 115558.0 177.019531 245050.0 179.034698 4949.0 185.060898 5959.0 193.014359 71519.0 196.001617 14980.0 205.014847 16304.0 210.387009 5891.0 219.03006 6548.0 227.070114 36790.0 229.051361 4605.0 253.051056 13968.0 268.66684 4380.0 269.893829 5241.0 270.054199 5269.0 271.061554 12051925.0 272.239471 7387.0 285.078461 5977.0 295.06134 190530.0 313.072479 194191.0 325.072449 20400.0 343.081757 4143.0 373.094147 6955.0 415.102722 6772.0 433.113983 897377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111932 PEPMASS=435.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Prunin, Naringenin-7-O-glucoside CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16?,18+,19+,20-,21?/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-HMHIVLFSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111932 SCANS=9498 55.360649 3197.0 69.033546 4690.0 75.355324 2866.0 80.540161 3389.0 81.03363 3870.0 84.258797 2591.0 85.028679 34285.0 91.039459 3455.0 92.358307 4323.0 97.028557 6945.0 104.263344 4731.0 105.143738 2903.0 107.049004 13145.0 119.048897 22882.0 121.028252 4278.0 121.064484 5653.0 123.044144 34546.0 127.038597 6911.0 145.049332 14720.0 147.043991 594776.0 151.038681 7801.0 153.018173 859410.0 163.074997 3616.0 171.028778 42638.0 179.033813 13598.0 189.054291 19182.0 195.028381 7728.0 207.06543 5160.0 231.06488 6332.0 255.062973 3798.0 273.07547 5760716.0 315.084015 3814.0 339.082001 3370.0 351.089874 3648.0 399.106995 4326.0 435.127777 104722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111933 PEPMASS=479.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Prunin, Naringenin-7-O-glucoside CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16?,18+,19+,20-,21?/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-HMHIVLFSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111933 SCANS=9499 66.735237 3525.0 72.032043 2471.0 78.936417 2386.0 100.328171 2574.0 101.793297 2657.0 114.829903 2529.0 118.639397 2726.0 134.326294 2759.0 150.724289 2387.0 151.00412 11703.0 207.358673 2920.0 210.967545 3211.0 271.06131 121582.0 433.114807 35204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111934 PEPMASS=410.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-diphenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidino[1,5-b]beta-ca rbolin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=S)N1c1ccccc1 INCHI=InChI=1S/C25H19N3OS/c29-24-21-15-19-18-13-7-8-14-20(18)26-22(19)23(16-9-3-1-4-10-16)28(21)25(30)27(24)17-11-5-2-6-12-17/h1-14,21,23,26H,15H2 INCHIAUX=LXOZEAWFTNVFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111934 SCANS=9500 59.58466 3195.0 65.881279 3294.0 77.017311 3540.0 91.054337 263906.0 92.049294 6135.0 92.398918 3425.0 93.057426 3352.0 94.51165 3224.0 100.36834 2865.0 102.283859 2840.0 104.049171 3255.0 106.065071 6220.0 115.054367 67503.0 118.064888 6319.0 120.044113 20657.0 130.065018 45476.0 132.043793 5102.0 133.467438 3267.0 133.943832 3608.0 136.021439 31119.0 144.081177 30623.0 154.065186 4129.0 156.067795 13382.0 161.070587 16454.0 165.047348 11718.0 169.07605 122644.0 182.096161 25207.0 191.026596 24587.0 193.043045 107878.0 193.063095 3582.0 200.040176 53914.0 201.048065 4957.0 204.080902 36791.0 205.08847 3745.0 206.096359 193125.0 213.047958 5960.0 217.088242 67722.0 218.096344 1754635.0 219.10408 896927.0 220.11174 189944.0 230.096146 144889.0 231.10434 15777.0 232.111969 222830.0 234.088608 4877.0 245.107346 4934.0 247.122543 139221.0 250.068451 22034.0 257.10556 7831.0 258.090851 432868.0 260.105225 3826.0 262.067932 29144.0 263.063873 4080.0 275.117676 19432.0 281.074066 19252.0 289.079895 29401.0 291.094574 211689.0 300.112793 8041.0 317.073212 38402.0 319.076538 43872.0 332.084351 224933.0 350.16449 16674.0 351.149017 82552.0 376.143463 21671.0 377.150696 12564.0 382.137756 16122.0 410.131531 3770394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111935 PEPMASS=408.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-diphenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidino[1,5-b]beta-ca rbolin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=S)N1c1ccccc1 INCHI=InChI=1S/C25H19N3OS/c29-24-21-15-19-18-13-7-8-14-20(18)26-22(19)23(16-9-3-1-4-10-16)28(21)25(30)27(24)17-11-5-2-6-12-17/h1-14,21,23,26H,15H2 INCHIAUX=LXOZEAWFTNVFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111935 SCANS=9501 57.97522 442100.0 58.82613 2852.0 73.970596 4142.0 82.41835 3540.0 122.888763 2567.0 190.02037 755017.0 203.029968 2870.0 208.640182 15460.0 216.081573 12464.0 218.09726 205736.0 289.080353 12322.0 394.498047 2960.0 408.117523 1231676.0 426.042419 2672.0 429.88266 2628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111936 PEPMASS=444.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-diphenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidino[1,5-b]beta-ca rbolin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=S)N1c1ccccc1 INCHI=InChI=1S/C25H19N3OS/c29-24-21-15-19-18-13-7-8-14-20(18)26-22(19)23(16-9-3-1-4-10-16)28(21)25(30)27(24)17-11-5-2-6-12-17/h1-14,21,23,26H,15H2 INCHIAUX=LXOZEAWFTNVFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111936 SCANS=9502 57.975342 10218.0 62.1129 2502.0 66.759773 2372.0 66.769951 2364.0 67.05468 2219.0 82.41909 2968.0 87.175049 2376.0 92.400681 3302.0 104.311546 2268.0 105.787941 2565.0 171.287872 2529.0 190.020737 26228.0 212.205124 2766.0 218.098343 4075.0 243.992844 2472.0 244.390488 2526.0 267.26001 2402.0 307.855103 2700.0 408.117554 86448.0 430.441132 2526.0 443.97702 17349.0 448.62851 2751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111937 PEPMASS=409.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-diphenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidino[1,5-b]beta-ca rbolin-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=S)N1c1ccccc1 INCHI=InChI=1S/C25H19N3OS/c29-24-21-15-19-18-13-7-8-14-20(18)26-22(19)23(16-9-3-1-4-10-16)28(21)25(30)27(24)17-11-5-2-6-12-17/h1-14,21,23,26H,15H2 INCHIAUX=LXOZEAWFTNVFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111937 SCANS=9503 60.756111 2260.0 66.754303 2779.0 73.186684 2659.0 100.903732 2784.0 101.757263 2245.0 123.413239 2685.0 136.2388 2661.0 169.076599 19588.0 174.541107 2368.0 212.052475 3474.0 218.096405 149472.0 219.104095 189356.0 231.104111 2452.0 245.107147 77616.0 246.110291 35190.0 288.071869 3288.0 332.083252 29518.0 376.140778 2879.0 408.114227 2623.0 409.123077 447840.0 410.130463 4795.0 441.519012 2688.0 495.346924 2492.0 517.866882 2652.0 605.626221 2964.0 708.539124 2837.0 718.648193 3002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111938 PEPMASS=178.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2ccccc2CN1 INCHI=InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13) INCHIAUX=BWKMGYQJPOAASG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111938 SCANS=9504 55.934818 7124.0 60.851181 5179.0 72.937469 27503.0 73.953629 5944.0 74.024094 11824.0 88.021729 64925.0 90.947739 11115.0 92.377243 7612.0 102.947929 12108.0 104.287033 5504.0 105.070084 55265.0 113.963699 14453.0 115.054321 34250.0 117.057281 14846.0 118.655357 7124.0 125.675529 5588.0 130.065125 554864.0 131.074051 8607.0 132.080795 22342818.0 133.064896 7351.0 134.096283 12639.0 141.958969 10050.0 150.091141 35555.0 159.945892 14411.0 159.970001 22391.0 177.956573 121710.0 178.086197 8724265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111939 PEPMASS=176.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2ccccc2CN1 INCHI=InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13) INCHIAUX=BWKMGYQJPOAASG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111939 SCANS=9505 62.715351 1677.0 72.008614 3830.0 92.3853 2090.0 104.291977 2027.0 116.928581 2328.0 118.92643 2710.0 130.066086 10477.0 146.961853 16026.0 147.964798 28106.0 175.959198 8279.0 176.071777 290675.0 222.77272 2157.0 248.686417 1925.0 376.548981 2699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111940 PEPMASS=418.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCCc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H27N3O3/c29-23(26-14-13-19-9-3-1-4-10-19)18-28-22-12-6-5-11-20(22)21(17-24(28)30)25(31)27-15-7-2-8-16-27/h1,3-6,9-12,17H,2,7-8,13-16,18H2,(H,26,29) INCHIAUX=BSGRKLXPSPFTER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111940 SCANS=9506 60.533878 3493.0 71.103523 2810.0 75.601707 2743.0 84.081169 10403.0 98.096527 38219.0 104.294296 3807.0 111.072037 2690.0 111.818336 2918.0 112.075653 28838.0 118.665718 4548.0 124.76371 2941.0 125.203033 3192.0 127.484581 3092.0 144.356842 2972.0 158.060089 4633.0 186.054749 48429.0 208.538605 13181.0 213.064468 5477.0 225.138718 31098.0 241.133408 36137.0 257.127869 130951.0 269.127899 1223745.0 272.376465 2986.0 297.122772 3901034.0 310.153076 33358.0 418.210632 26793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111941 PEPMASS=440.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCCc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H27N3O3/c29-23(26-14-13-19-9-3-1-4-10-19)18-28-22-12-6-5-11-20(22)21(17-24(28)30)25(31)27-15-7-2-8-16-27/h1,3-6,9-12,17H,2,7-8,13-16,18H2,(H,26,29) INCHIAUX=BSGRKLXPSPFTER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111941 SCANS=9507 51.381531 3092.0 54.29451 3155.0 63.266762 2968.0 82.406776 3355.0 92.38623 3139.0 105.069908 5013.0 157.079544 3277.0 208.244156 3230.0 255.112259 15564.0 283.107544 40079.0 319.10437 17658.0 357.119598 52302.0 422.185425 4372.0 437.820862 15374.0 440.193665 10005452.0 442.585052 14042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111942 PEPMASS=462.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCCc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H27N3O3/c29-23(26-14-13-19-9-3-1-4-10-19)18-28-22-12-6-5-11-20(22)21(17-24(28)30)25(31)27-15-7-2-8-16-27/h1,3-6,9-12,17H,2,7-8,13-16,18H2,(H,26,29) INCHIAUX=BSGRKLXPSPFTER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111942 SCANS=9508 51.069309 2338.0 69.382156 2187.0 74.83844 2604.0 90.220543 2147.0 92.398247 3717.0 104.353493 2385.0 129.323776 2250.0 136.240311 2691.0 141.51738 2199.0 210.232895 4921.0 220.415054 2632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111943 PEPMASS=204.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111943 SCANS=9509 66.737556 59790.0 68.522324 58860.0 73.040321 87287.0 74.805794 68688.0 104.275383 63811.0 130.064987 600499.0 132.080826 2078692.0 142.401733 74191.0 144.080856 4896197.0 145.07608 3014352.0 145.088898 103311.0 159.091721 21915672.0 160.075653 76294.0 170.059906 1312753.0 187.086548 17672618.0 197.797668 60059.0 204.11293 1377054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111944 PEPMASS=226.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111944 SCANS=9510 73.939697 7909.0 77.467171 8161.0 92.71418 7930.0 95.509377 9533.0 129.94548 8250.0 136.186523 10241.0 150.296661 8118.0 157.952179 7676.0 215.114319 9685.0 226.095139 2955841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111945 PEPMASS=272.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-2-methyl-2-hydroisoquinoline-1,3,4-trione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=O)N(C)C(=O)C2=O INCHI=InChI=1S/C12H11NO5/c1-13-11(15)7-5-9(18-3)8(17-2)4-6(7)10(14)12(13)16/h4-5H,1-3H3 INCHIAUX=AKOGVJUSAFGQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111945 SCANS=9511 60.532711 4729.0 64.202309 3879.0 66.210861 3933.0 67.077766 3817.0 70.78331 4662.0 84.9599 6222.0 85.07357 4508.0 87.793793 4663.0 92.376122 4626.0 92.942207 4423.0 107.438042 4595.0 136.20665 4606.0 144.063202 4596.0 174.897751 5003.0 245.304153 4767.0 248.900681 9995.0 257.029663 9966.0 272.05246 6418619.0 290.062195 45533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111946 PEPMASS=250.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-2-methyl-2-hydroisoquinoline-1,3,4-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=O)N(C)C(=O)C2=O INCHI=InChI=1S/C12H11NO5/c1-13-11(15)7-5-9(18-3)8(17-2)4-6(7)10(14)12(13)16/h4-5H,1-3H3 INCHIAUX=AKOGVJUSAFGQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111946 SCANS=9512 57.043591 14367.0 104.290047 10823.0 110.193451 8206.0 125.059708 74688.0 136.216003 8139.0 153.053802 10127.0 154.025711 38849.0 165.054291 622986.0 181.04921 212920.0 181.065536 9536.0 193.049347 9207.0 194.021194 37281.0 198.015015 58267.0 206.044235 30751.0 207.051331 59704.0 208.264938 16674.0 209.044159 16572025.0 209.828445 10837.0 214.288681 10764.0 222.075745 1297794.0 226.954208 11116.0 227.055084 15491.0 235.047592 55655.0 249.052872 37137.0 250.070465 31024380.0 251.096863 28082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111947 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitexin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111947 SCANS=9513 70.530617 3692.0 82.053909 3225.0 82.409554 4286.0 93.034233 4341.0 105.03434 13491.0 112.716202 3367.0 117.034363 64347.0 121.029312 4677.0 135.044586 8590.0 136.230484 3807.0 147.045227 16470.0 149.023972 49678.0 159.045105 7832.0 161.024231 43048.0 163.039856 23012.0 173.023666 14062.0 179.034958 19314.0 189.01976 3624.0 191.035095 46632.0 193.013214 4034.0 203.035248 35546.0 209.865555 6584.0 211.076996 4006.0 215.070312 4592.0 217.014862 5496.0 225.054688 18141.0 239.071671 14036.0 243.065338 23147.0 267.066589 5341.0 268.03772 40827.0 269.045319 71628.0 269.583649 3968.0 281.045898 75451.0 282.052887 24268.0 283.060974 1676233.0 293.045563 67414.0 295.061523 25867.0 297.04068 6115.0 298.04248 6694.0 309.040375 26007.0 311.056061 4324451.0 314.042297 24271.0 323.056 162892.0 339.052063 5344.0 341.066284 331327.0 353.066956 23745.0 413.084015 4240.0 431.098206 6846077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111948 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vitexin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111948 SCANS=9514 60.154209 3241.0 60.15773 3045.0 70.967079 3155.0 71.507042 3437.0 72.245277 4180.0 73.955017 3672.0 81.033203 5028.0 85.028442 5439.0 86.605553 4202.0 104.289299 4642.0 105.151543 3724.0 109.027496 3572.0 118.65567 3404.0 121.028389 70032.0 122.708961 3449.0 146.00267 3734.0 189.054611 3854.0 217.049179 75135.0 233.043228 16056.0 235.058945 14498.0 241.048615 3787.0 243.028717 46634.0 243.055801 4660.0 259.060059 45721.0 261.038818 49730.0 271.05896 48198.0 279.050201 5457.0 283.059448 1026632.0 284.066956 147020.0 285.075562 6962.0 295.059326 205548.0 296.069183 4081.0 297.037079 5732.0 297.074951 166476.0 307.059753 15144.0 308.067657 19351.0 309.074554 49725.0 311.053925 69113.0 313.069733 1919548.0 323.05368 36931.0 323.09079 347145.0 325.069794 99618.0 327.086243 39759.0 335.051361 5510.0 337.069763 447029.0 339.085266 5523.0 341.064911 14424.0 343.080231 173244.0 349.069611 23118.0 351.085327 149944.0 355.079681 44421.0 361.072357 8247.0 367.080292 334201.0 369.09668 17231.0 379.0802 222880.0 397.090942 666132.0 415.101318 1148700.0 416.258942 4373.0 427.949951 3722.0 433.112 6311835.0 435.447693 5748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111949 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitexin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111949 SCANS=9515 61.058479 3546.0 77.284363 4279.0 92.393517 4241.0 104.303299 5230.0 118.644363 4103.0 118.673607 4833.0 200.265594 3593.0 212.919037 3711.0 227.940796 3476.0 283.060913 82022.0 311.055969 368114.0 323.056335 7038.0 341.066437 27987.0 363.650543 3940.0 365.178833 4210.0 378.54892 4175.0 431.098358 1093234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111950 PEPMASS=378.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{3-[(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))carbonylamino] -4-methoxyphenoxy}acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(OC)c(N=C(O)c2cc(=O)n(C)c(=O)n2C)c1 INCHI=InChI=1S/C17H19N3O7/c1-19-12(8-14(21)20(2)17(19)24)16(23)18-11-7-10(5-6-13(11)25-3)27-9-15(22)26-4/h5-8H,9H2,1-4H3,(H,18,23) INCHIAUX=LTODOZJCUANUAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111950 SCANS=9516 56.04987 13244.0 62.698589 2735.0 72.225868 2802.0 73.945763 3355.0 73.988136 3069.0 75.473328 2874.0 78.48587 2980.0 82.028954 474383.0 92.370377 4430.0 110.911568 3172.0 119.036491 20683.0 129.254059 3021.0 136.038681 3473.0 136.19429 3151.0 141.065475 4305.0 151.062302 22773.0 152.070404 62080.0 164.034149 3287.0 164.070831 5246.0 167.044876 156919.0 173.071014 19887.0 176.07019 6493.0 178.049561 33886.0 179.057358 23089.0 188.069946 4954.0 189.10231 11454.0 190.086731 11412.0 193.060318 11275.0 196.060104 162557.0 201.065613 166365.0 202.048508 5361.0 202.072708 5440.0 203.058182 3433.0 204.064819 26357.0 205.096741 30485.0 206.045334 4336.0 210.074493 6739.0 211.014084 4021.0 211.083603 178941.0 216.06514 4401.0 217.036453 18159.0 217.096893 177545.0 219.076309 13646.0 219.356735 3021.0 229.060379 75272.0 230.044983 11616.0 231.074326 4633.0 232.059082 6840.0 233.091537 84981.0 247.07283 4301.0 251.079422 5646.0 253.472137 3352.0 258.039001 19266.0 258.087006 51137.0 261.086395 252950.0 262.118896 6924.0 264.05481 5438.0 264.086273 140421.0 275.101715 6047.0 276.09787 25744.0 279.097168 28559.0 286.082275 11209.0 287.088745 4274.0 289.080475 56535.0 290.06543 782882.0 290.112335 178025.0 293.113159 3841.0 303.094666 6244.0 303.204315 3133.0 304.090424 13908.0 318.107727 378837.0 321.107269 426997.0 328.092926 12524.0 346.102692 46996.0 347.085785 6993.0 360.11853 20572.0 363.098145 4384.0 378.128723 3230492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111951 PEPMASS=376.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-{3-[(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))carbonylamino] -4-methoxyphenoxy}acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(OC)c(N=C(O)c2cc(=O)n(C)c(=O)n2C)c1 INCHI=InChI=1S/C17H19N3O7/c1-19-12(8-14(21)20(2)17(19)24)16(23)18-11-7-10(5-6-13(11)25-3)27-9-15(22)26-4/h5-8H,9H2,1-4H3,(H,18,23) INCHIAUX=LTODOZJCUANUAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111951 SCANS=9517 52.696751 2074.0 64.511452 2483.0 82.029739 16746.0 90.201691 2625.0 95.735001 2913.0 102.170776 2373.0 131.530869 2199.0 139.051254 290748.0 157.977921 2776.0 167.649597 2544.0 172.042786 2472.0 176.03476 2917.0 181.897644 3167.0 183.04126 27979.0 183.913361 4984.0 204.030441 15299.0 236.057266 4502.0 239.903015 4630.0 257.914398 5543.0 268.122772 2395.0 277.960602 3011.0 281.369446 2200.0 288.062836 21159.0 303.086151 5120.0 376.115204 189373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111952 PEPMASS=400.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{3-[(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))carbonylamino] -4-methoxyphenoxy}acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(OC)c(N=C(O)c2cc(=O)n(C)c(=O)n2C)c1 INCHI=InChI=1S/C17H19N3O7/c1-19-12(8-14(21)20(2)17(19)24)16(23)18-11-7-10(5-6-13(11)25-3)27-9-15(22)26-4/h5-8H,9H2,1-4H3,(H,18,23) INCHIAUX=LTODOZJCUANUAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111952 SCANS=9518 60.533409 2553.0 71.227142 3065.0 73.594704 3079.0 73.946617 3166.0 75.509933 2603.0 92.368248 3525.0 118.606056 2702.0 129.784607 2896.0 152.089218 2657.0 155.307053 2723.0 217.019455 3084.0 400.110748 4120710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111953 PEPMASS=314.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-methoxy-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1 INCHI=InChI=1S/C17H19N3O3/c1-22-14-2-3-16-15(11-14)13(10-17(21)23-16)12-20-8-6-19(5-4-18)7-9-20/h2-3,10-11H,5-9,12H2,1H3 INCHIAUX=SNSLWYYRWSYDQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111953 SCANS=9519 56.049999 48782.0 58.065609 44838.0 70.065529 280005.0 72.081177 89978.0 78.16713 3078.0 82.052643 20771.0 83.060722 25954.0 84.080643 3132.0 85.076279 6936.0 91.054832 3045.0 96.0681 3603.0 97.076118 1674961.0 98.0839 135602.0 99.091614 18588.0 101.668709 2819.0 104.302719 3480.0 111.091591 7146.0 111.963226 3372.0 124.08712 5114.0 125.094482 12971.0 133.064484 6136.0 161.059509 110020.0 171.459778 3227.0 175.075058 3685.0 189.054108 45503.0 202.086578 17782.0 203.069992 3688.0 216.063461 3249.0 230.080811 36194.0 232.09758 6129.0 242.080658 3536.0 244.09668 57142.0 267.928864 4301.0 272.11499 16468.0 285.123749 4567.0 285.883148 3424.0 287.138763 3744559.0 314.149414 1982957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111954 PEPMASS=336.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-methoxy-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1 INCHI=InChI=1S/C17H19N3O3/c1-22-14-2-3-16-15(11-14)13(10-17(21)23-16)12-20-8-6-19(5-4-18)7-9-20/h2-3,10-11H,5-9,12H2,1H3 INCHIAUX=SNSLWYYRWSYDQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111954 SCANS=9520 57.730839 2291.0 71.353462 2390.0 92.383347 2389.0 93.819 2477.0 97.076187 47798.0 102.728416 3189.0 120.06604 3459.0 164.917175 2215.0 186.340332 2463.0 212.04425 9127.0 287.138672 57362.0 309.120758 96181.0 327.131958 10646.0 336.131592 1482563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111955 PEPMASS=362.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methoxyphenyl)-5-oxochromeno[3,4-e]pyrimidin-4-yl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(N=C(C)O)c3c(=O)oc4ccccc4c3n2)cc1 INCHI=InChI=1S/C20H15N3O4/c1-11(24)21-19-16-17(14-5-3-4-6-15(14)27-20(16)25)22-18(23-19)12-7-9-13(26-2)10-8-12/h3-10H,1-2H3,(H,21,22,23,24) INCHIAUX=BNMWBRJGVFOWDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111955 SCANS=9521 57.486542 3109.0 71.656349 3066.0 104.271271 3958.0 105.601463 3722.0 154.861816 3031.0 157.950851 3057.0 187.049591 28807.0 244.966476 3670.0 277.084442 17611.0 286.945587 2929.0 288.075989 2914.0 305.078979 70843.0 319.093231 3254.0 320.10257 3918579.0 362.113068 2735322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111956 PEPMASS=384.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methoxyphenyl)-5-oxochromeno[3,4-e]pyrimidin-4-yl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(N=C(C)O)c3c(=O)oc4ccccc4c3n2)cc1 INCHI=InChI=1S/C20H15N3O4/c1-11(24)21-19-16-17(14-5-3-4-6-15(14)27-20(16)25)22-18(23-19)12-7-9-13(26-2)10-8-12/h3-10H,1-2H3,(H,21,22,23,24) INCHIAUX=BNMWBRJGVFOWDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111956 SCANS=9522 50.32412 2232.0 52.395458 2516.0 52.522301 2229.0 60.528969 2461.0 69.181862 2452.0 70.931602 2288.0 95.689751 2613.0 104.269913 2862.0 114.669357 2321.0 118.635963 3063.0 162.003799 2767.0 162.584381 2541.0 208.748566 9515.0 218.964127 2707.0 342.083954 14351.0 343.128632 2605.0 383.822937 9512.0 384.09491 1411499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111957 PEPMASS=390.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[4-(3-chlorophenyl)piperazinyl]methyl}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C20H24ClN3O3/c1-26-18-7-6-15(12-19(18)27-2)20(25)22-14-23-8-10-24(11-9-23)17-5-3-4-16(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25) INCHIAUX=NRUMXFTUAXPQRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111957 SCANS=9523 54.359692 2573.0 65.358253 2634.0 67.428558 3212.0 70.065483 324490.0 71.04451 3119.0 81.767593 2510.0 96.923866 2733.0 102.167938 2882.0 104.277206 3106.0 119.415573 2670.0 138.010834 17683.0 161.208542 2927.0 166.04158 253011.0 181.052856 3679.0 181.132477 2703.0 194.06015 81293.0 196.956741 2482.0 209.083801 3003588.0 222.017838 2634.0 298.376617 2681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111958 PEPMASS=412.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[4-(3-chlorophenyl)piperazinyl]methyl}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C20H24ClN3O3/c1-26-18-7-6-15(12-19(18)27-2)20(25)22-14-23-8-10-24(11-9-23)17-5-3-4-16(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25) INCHIAUX=NRUMXFTUAXPQRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111958 SCANS=9524 59.76543 2822.0 66.732788 2647.0 70.065514 211642.0 136.19278 2916.0 138.010849 3888.0 150.55809 2791.0 166.026413 6143.0 166.041763 172214.0 166.057831 5464.0 194.060638 49817.0 204.040573 4165.0 204.062958 236741.0 209.083847 1310834.0 216.062943 163480.0 217.818756 3164.0 219.066116 19012.0 222.072098 2998.0 231.066803 3696.0 243.822189 2818.0 249.076263 174924.0 257.090424 4784.0 412.139252 1693081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111959 PEPMASS=434.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[4-(3-chlorophenyl)piperazinyl]methyl}carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C20H24ClN3O3/c1-26-18-7-6-15(12-19(18)27-2)20(25)22-14-23-8-10-24(11-9-23)17-5-3-4-16(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25) INCHIAUX=NRUMXFTUAXPQRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111959 SCANS=9525 59.690269 2534.0 66.736649 3951.0 67.822746 2471.0 87.925362 2518.0 91.109573 2189.0 92.36924 2761.0 94.654663 2562.0 98.27301 2296.0 104.278389 2727.0 132.122452 2604.0 136.197906 3321.0 162.017868 2778.0 174.116302 2199.0 174.95575 10938.0 296.230133 2465.0 297.899658 9250.0 365.883453 4874.0 388.143311 71062.0 434.150177 4068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111960 PEPMASS=424.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[4-(3-chlorophenyl)piperazinyl]methyl}carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C20H24ClN3O3/c1-26-18-7-6-15(12-19(18)27-2)20(25)22-14-23-8-10-24(11-9-23)17-5-3-4-16(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25) INCHIAUX=NRUMXFTUAXPQRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111960 SCANS=9526 50.231129 2326.0 50.46133 2102.0 61.810398 2946.0 65.386421 2253.0 67.77919 2148.0 73.954536 3131.0 82.398422 2685.0 96.83519 2387.0 101.224457 2473.0 104.288567 3878.0 119.092628 2264.0 135.630783 2327.0 136.20787 2373.0 148.158051 2464.0 180.417618 2167.0 193.522095 2715.0 208.405472 5520.0 249.416168 2350.0 424.119568 13931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111961 PEPMASS=348.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((2E)-3-phenylprop-2-enylidene)-3-(4-butoxyphenyl)isoxazol-5-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=CC=Cc2ccccc2)cc1 INCHI=InChI=1S/C22H21NO3/c1-2-3-16-25-19-14-12-18(13-15-19)21-20(22(24)26-23-21)11-7-10-17-8-5-4-6-9-17/h4-15H,2-3,16H2,1H3/b10-7+,20-11- INCHIAUX=STJARMGUCGYELR-VTGAJVDQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111961 SCANS=9527 54.087261 3289.0 57.070499 3234.0 59.924999 2701.0 65.0392 5130.0 76.313103 2858.0 88.948013 3027.0 90.976753 11163.0 91.054527 3137.0 104.284477 2955.0 121.028374 1340646.0 175.402786 2663.0 177.090866 2766232.0 266.95694 2734.0 302.157501 3089.0 348.158844 1047527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111962 PEPMASS=367.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(4-methoxyphenoxy)acetylamino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCC(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C20H20N2O5/c1-26-14-6-8-15(9-7-14)27-12-19(23)22-18(20(24)25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=RMEDAXOWLFADFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111962 SCANS=9528 70.029488 17107.0 72.008698 21739.0 73.975159 3075.0 74.024498 26415.0 77.91581 2523.0 82.422699 3507.0 84.009064 13973.0 92.404648 2841.0 104.316177 3926.0 107.037651 4993.0 108.02169 242743.0 112.461563 2578.0 113.011917 11083.0 114.019661 159770.0 116.050613 51317.0 117.548958 2531.0 121.053307 36343.0 122.061256 10906.0 123.045143 192863.0 130.066422 3182.0 136.077133 25110.0 136.248169 3194.0 142.066483 13604.0 148.016418 2609.0 156.082932 4203.0 157.077148 50449.0 159.092743 15390.0 163.039871 11229.0 165.043304 20121.0 180.066544 53463.0 186.055542 5387.0 199.088104 15813.0 203.08284 99206.0 227.613205 2596.0 238.072266 135746.0 243.077667 96137.0 282.983368 2973.0 323.139648 4565.0 366.990906 21999.0 367.130066 1212515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111963 PEPMASS=369.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(4-methoxyphenoxy)acetylamino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCC(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C20H20N2O5/c1-26-14-6-8-15(9-7-14)27-12-19(23)22-18(20(24)25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=RMEDAXOWLFADFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111963 SCANS=9529 50.107029 2619.0 52.328999 2345.0 54.769482 2617.0 54.86694 3328.0 66.757004 3247.0 82.417168 3297.0 90.590912 2631.0 95.186073 2679.0 100.039398 4098.0 101.172569 3549.0 109.064682 48761.0 117.057579 3002.0 118.064781 19201.0 123.043259 21446.0 124.052467 3307.0 125.060333 3390.0 127.943237 2535.0 130.065094 636309.0 131.072449 11963.0 132.080521 28358.0 137.059616 146229.0 142.064697 6291.0 143.072998 25243.0 144.080734 181096.0 146.059952 90796.0 154.065506 23206.0 156.067139 5200.0 156.080597 40445.0 157.075928 10414.0 157.088699 4867.0 158.083694 99281.0 159.067581 13745.0 159.091614 156368.0 160.075577 14840.0 165.054489 3758.0 170.059814 102375.0 171.066788 6024.0 171.091492 204393.0 172.075378 5722.0 172.099365 23465.0 182.083466 32951.0 183.067917 21902.0 183.091461 59763.0 184.075668 22549.0 185.070969 46275.0 188.070374 398523.0 199.086334 60548.0 200.075165 4269.0 200.094193 123398.0 201.101334 3548.0 205.096863 17373.0 207.064224 4057.0 217.096909 23376.0 227.081345 3482.0 239.394653 2973.0 245.091644 11858.0 252.086273 23399.0 266.116516 6616.0 288.100952 3041.0 289.117462 2989.0 305.127625 39337.0 323.138367 1550352.0 333.123322 5289.0 345.935059 3014.0 351.133453 245355.0 352.116577 4650.0 369.143768 321879.0 388.079895 2903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111964 PEPMASS=391.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(4-methoxyphenoxy)acetylamino]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCC(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C20H20N2O5/c1-26-14-6-8-15(9-7-14)27-12-19(23)22-18(20(24)25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=RMEDAXOWLFADFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111964 SCANS=9530 63.134109 2982.0 65.457268 2753.0 82.026382 3940.0 118.385727 2515.0 127.722031 2725.0 129.703323 2456.0 130.50322 2344.0 149.022812 15967.0 165.054016 4348.0 181.073486 280613.0 205.047073 124113.0 209.775558 2948.0 210.051361 4026.0 211.843079 2378.0 227.078094 31344.0 270.776306 2658.0 313.923462 2588.0 391.125702 2815400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111965 PEPMASS=735.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(4-methoxyphenoxy)acetylamino]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCC(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C20H20N2O5/c1-26-14-6-8-15(9-7-14)27-12-19(23)22-18(20(24)25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=RMEDAXOWLFADFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111965 SCANS=9531 51.701672 4483.0 72.008888 5832.0 74.024582 7992.0 108.021744 80661.0 113.012192 6092.0 114.019699 102143.0 116.050636 20613.0 121.053513 13440.0 122.060989 3543.0 123.045288 106713.0 136.077057 7391.0 157.076645 25621.0 159.093262 5671.0 161.047592 3413.0 163.041061 3785.0 165.042068 11037.0 169.077133 4753.0 180.066895 33524.0 199.087692 7459.0 203.082291 59804.0 238.072784 44116.0 243.076447 25957.0 367.129913 1468382.0 735.268921 5853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111966 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-(-)-Mandelic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 INCHIAUX=IWYDHOAUDWTVEP-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111966 SCANS=9532 73.946953 67567.0 104.274887 81773.0 107.050308 75813672.0 151.04007 3343920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111967 PEPMASS=414.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4-difluorophenyl)acetamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21F2N3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=ISJQSNYDQPXJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111967 SCANS=9533 70.065498 7920.0 72.044746 25654.0 72.081207 6064.0 73.951286 4245.0 85.379631 3077.0 86.096672 99553.0 92.370216 3593.0 92.37664 3547.0 100.075813 110555.0 110.752129 3120.0 112.536911 3049.0 125.192963 3444.0 130.065262 18517.0 133.052048 14733.0 155.061005 7428.0 156.044998 3894.0 157.052521 20728.0 157.966263 3530.0 158.059814 55473.0 158.096237 61326.0 164.336655 3471.0 179.750244 3339.0 184.099548 133790.0 185.048767 5690.0 185.106644 14910.0 186.055008 60209.0 201.101913 6857.0 213.138657 41396.0 216.08931 71340.0 227.081024 12123.0 228.08934 16503.0 229.096695 25015.0 229.133514 45673.0 245.128418 512981.0 257.128326 2212386.0 275.138092 7363.0 285.12326 6513436.0 298.153351 63924.0 414.164368 3917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111968 PEPMASS=436.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4-difluorophenyl)acetamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21F2N3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=ISJQSNYDQPXJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111968 SCANS=9534 73.952209 3357.0 76.481789 3146.0 84.524513 3630.0 103.121162 3566.0 166.564941 3434.0 192.063507 3731.0 194.352478 3453.0 200.215561 4977.0 257.128937 4100.0 285.12207 13019.0 309.695465 4701.0 336.068665 8424.0 365.069122 45042.0 365.110931 3767.0 418.131958 30554.0 433.743591 5690.0 433.807892 13162.0 436.144043 15624752.0 438.501373 12956.0 438.567749 4653.0 454.151276 14815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111969 PEPMASS=412.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4-difluorophenyl)acetamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21F2N3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=ISJQSNYDQPXJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111969 SCANS=9535 67.27272 2381.0 73.966743 2675.0 85.776817 2515.0 88.922974 2298.0 128.032333 23424.0 128.050735 30695.0 131.589203 2195.0 135.181396 2445.0 136.229858 2642.0 157.053543 20933.0 184.040726 39014.0 185.050034 3190.0 210.318588 2483.0 210.398056 3827.0 215.120377 2888.0 229.13501 18101.0 243.114075 40966.0 257.130005 20313.0 259.109131 12055.0 283.109497 24015.0 293.073944 9663.0 295.08197 2744.0 321.069244 3066.0 364.147949 45532.0 379.882538 2666.0 392.142151 179796.0 412.148438 430543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111970 PEPMASS=448.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4-difluorophenyl)acetamid e CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21F2N3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=ISJQSNYDQPXJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111970 SCANS=9536 50.47472 2476.0 82.408463 3180.0 87.804573 2194.0 105.977371 2290.0 359.664795 2723.0 392.14386 3645.0 412.149048 45349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111971 PEPMASS=176.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111971 SCANS=9537 57.03429 95468.0 60.533371 60579.0 60.974781 68504.0 70.029442 384280.0 73.095833 67786.0 82.029739 93321.0 84.04538 3510434.0 84.663521 59862.0 92.373703 88790.0 95.722656 60751.0 98.024773 10616451.0 128.035324 11281737.0 128.746552 61112.0 132.048996 450567.0 162.278595 61777.0 171.050461 57496.0 176.038574 7268993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111972 PEPMASS=200.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111972 SCANS=9538 50.457481 7492.0 58.41827 7469.0 63.96912 7570.0 64.766273 7357.0 82.38192 9639.0 88.969322 9534.0 126.034698 13099.0 128.950546 36870.0 135.946274 12308.0 146.961044 13971.0 154.545135 8171.0 164.820953 9924.0 172.040115 17443.0 176.98114 156161.0 181.072144 56128.0 181.986176 10843.0 194.99115 37501.0 199.996948 240352.0 200.035278 368503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111973 PEPMASS=178.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111973 SCANS=9539 54.612961 5243.0 56.05027 229072.0 61.01144 161050.0 73.943451 4825.0 74.06089 11876.0 84.045029 297703.0 87.026772 5757.0 88.022324 38506.0 102.055481 105483.0 104.053329 699625.0 104.272667 5946.0 114.542641 4919.0 130.05014 695417.0 133.020554 11408.0 133.031982 336891.0 148.938354 5038.0 150.058395 213739.0 157.944855 5628.0 160.04274 9423.0 178.027649 9532.0 217.477371 5463.0 221.287033 6007.0 343.758301 5973.0 351.60498 4825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111974 PEPMASS=353.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111974 SCANS=9540 51.2551 1980.0 54.196869 2483.0 59.954521 2135.0 65.982147 2222.0 77.98909 2105.0 78.456322 2219.0 78.769798 2228.0 82.397659 2482.0 84.175888 2666.0 92.378433 2625.0 98.024727 5477.0 101.232773 2287.0 128.035675 21613.0 160.554138 2280.0 176.039062 165911.0 236.503647 2342.0 247.060806 2446.0 335.416016 2562.0 336.258911 2500.0 378.475494 2330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111975 PEPMASS=490.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=YBTQSTYLPJQIMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111975 SCANS=9541 64.452911 2648.0 70.269432 2710.0 82.408928 3212.0 92.386658 2591.0 112.303871 2634.0 113.786331 2604.0 114.800346 2744.0 116.050728 3722.0 118.686073 2480.0 126.01136 21848.0 128.050293 4003.0 130.065613 10615.0 132.045227 3447.0 142.350433 3214.0 144.045242 28384.0 156.069672 5298.0 158.048279 12732.0 158.061417 28729.0 160.040543 6462.0 176.072113 3596.0 176.836472 2841.0 184.040756 24321.0 247.12439 74079.0 261.104431 26135.0 277.098511 25492.0 291.114563 10934.0 305.164764 2984.0 311.059479 78504.0 317.092957 12785.0 323.103729 19115.0 333.725647 2734.0 444.112091 822834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111976 PEPMASS=444.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=YBTQSTYLPJQIMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111976 SCANS=9542 51.474621 3360.0 56.344021 2979.0 69.640984 3134.0 78.972908 2939.0 84.900551 2770.0 92.050232 7383.0 102.034897 5572.0 104.05011 7230.0 115.054962 16337.0 116.05056 61221.0 118.030052 3685.0 126.011627 194259.0 128.05069 91328.0 130.066162 94283.0 132.045578 40328.0 134.060455 3852.0 136.221863 4506.0 142.029648 5111.0 142.065887 25561.0 143.060898 17095.0 144.045395 222515.0 144.081299 19014.0 145.076904 4106.0 146.060684 3786.0 148.076645 6791.0 151.991226 5761.0 156.045273 3755.0 156.069122 40370.0 158.047958 131902.0 158.060898 269511.0 160.028229 3578.0 160.040451 56937.0 168.02182 7287.0 169.076996 33419.0 172.039856 13926.0 176.071671 53322.0 184.040314 136712.0 186.055267 18855.0 190.478104 3247.0 200.05896 3834.0 202.051163 52842.0 211.220825 3986.0 220.111267 3952.0 223.427704 3224.0 231.091614 12977.0 232.101089 6216.0 245.107788 26890.0 247.124054 514275.0 248.108047 4218.0 249.103409 17971.0 257.061646 3269.0 261.10321 165210.0 263.119385 52630.0 275.082031 5390.0 277.098206 181253.0 279.112305 3695.0 291.114014 139464.0 293.092773 15633.0 311.059296 895528.0 317.09314 156576.0 323.103577 349521.0 323.148224 5843.0 335.105469 5676.0 355.048279 6526.0 401.10614 12677.0 444.112213 3478293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111977 PEPMASS=446.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=YBTQSTYLPJQIMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111977 SCANS=9543 66.738091 4588.0 66.741814 2935.0 82.394653 3307.0 87.582153 2827.0 91.054329 691405.0 92.360992 2905.0 118.649307 2743.0 125.721443 2879.0 136.201569 3373.0 158.059723 3873.0 170.528412 2664.0 180.080719 33284.0 199.050186 6118.0 204.081024 5920.0 206.060272 4523.0 215.441147 3225.0 217.0896 3841.0 218.095886 93525.0 232.074722 5668.0 233.106461 30730.0 238.651001 3137.0 244.288681 2774.0 248.106949 4707.0 258.440674 2846.0 261.102112 19727.0 279.11261 34181.0 291.112122 467974.0 304.490448 2915.0 319.107086 2446695.0 332.139008 32196.0 405.047485 21894.0 423.11676 3277.0 446.125549 11136.0 446.198608 6943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111978 PEPMASS=468.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=YBTQSTYLPJQIMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111978 SCANS=9544 66.742317 3947.0 70.355698 2701.0 72.993523 3389.0 77.50499 3830.0 83.894539 2846.0 84.085693 2793.0 91.054382 93348.0 91.060654 3730.0 92.252937 2978.0 92.379967 3657.0 104.052834 40817.0 121.900513 2840.0 141.898987 2884.0 174.55777 3140.0 176.837769 3400.0 194.096161 81608.0 195.098068 3313.0 221.157745 2934.0 236.117569 22112.0 280.107513 13581.0 291.112122 48835.0 292.075806 7470.0 292.116913 4787.0 307.076233 4811.0 310.085114 22214.0 319.109894 43901.0 337.096741 20086.0 349.084351 5930.0 353.083984 4662.0 379.106079 3913.0 423.118652 4997.0 423.607574 38650.0 424.120941 3704.0 428.111542 6309.0 432.612244 29369.0 433.118866 4353.0 444.119202 12804.0 447.132874 13002.0 447.610107 453192.0 448.111694 105595.0 450.099701 5137.0 456.132996 4994.0 456.615417 331138.0 457.117004 66160.0 468.108124 3284405.0 468.623779 38489.0 477.117004 4067.0 486.114563 6020.0 502.084717 33942.0 508.102112 5573.0 509.136627 50565.0 520.086121 3728.0 659.104614 4009.0 719.186096 7197.0 804.179199 3614.0 909.4953 3271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111979 PEPMASS=243.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=piceatannol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111979 SCANS=9545 61.369339 2697.0 63.204739 2887.0 64.31929 2720.0 66.740936 4282.0 71.635162 2860.0 107.050056 12182.0 109.029297 11821.0 118.966339 4911.0 121.029472 6738.0 127.081421 3298.0 129.070007 3963.0 133.029602 3727.0 135.008804 3772.0 135.0448 18547.0 141.070663 11704.0 143.049698 15073.0 145.06488 4580.0 145.645111 3032.0 146.960861 319165.0 148.956802 11392.0 157.065689 41987.0 157.970627 3269.0 158.037399 6205.0 159.044785 198198.0 161.024445 21679.0 171.044525 11430.0 171.081024 12701.0 172.052811 12225.0 173.060471 59036.0 174.955704 865081.0 175.076065 159243.0 175.092026 4819.0 181.065384 34177.0 183.045029 26646.0 185.023743 5527.0 185.060394 36972.0 185.397903 3769.0 187.076675 3722.0 197.061462 27088.0 198.067657 7541.0 199.041702 5989.0 199.076065 169383.0 200.047012 28711.0 201.055359 492989.0 213.055084 6903.0 214.061783 5680.0 215.070541 37810.0 225.055374 198462.0 228.041763 23807.0 241.051468 6053.0 242.080307 4151.0 243.065933 7919767.0 257.714539 3657.0 346.303467 3399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111980 PEPMASS=245.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piceatannol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111980 SCANS=9546 52.5443 2689.0 71.774986 2806.0 79.054787 8223.0 94.221382 2481.0 107.049156 377199.0 109.028526 46011.0 111.044067 44307.0 121.028412 17809.0 123.043983 46749.0 129.069931 10616.0 132.326416 2728.0 133.028656 4255.0 135.044037 863948.0 136.051987 120082.0 137.024384 3776.0 137.059799 44486.0 139.039322 6218.0 143.085953 3778.0 153.069778 26253.0 157.064667 27540.0 161.060028 56270.0 171.080643 27246.0 173.059662 11423.0 175.074188 4135.0 177.091125 2720.0 181.064743 88360.0 184.051224 3418.0 185.059784 24045.0 187.038818 3718.0 189.090408 2990.0 199.075256 285159.0 202.781219 2482.0 203.070343 17412.0 209.059464 51892.0 217.085678 11295.0 227.070145 148912.0 245.080566 2045864.0 260.255646 3699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111981 PEPMASS=487.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=piceatannol CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111981 SCANS=9547 53.606239 2078.0 57.956219 2434.0 68.443443 2600.0 73.953758 3109.0 75.329338 2645.0 121.029167 2893.0 235.582962 2639.0 243.066071 235319.0 252.992905 2614.0 253.416412 2625.0 506.027771 2854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111982 PEPMASS=231.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydrocostus lactone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 INCHI=InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 INCHIAUX=NETSQGRTUNRXEO-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111982 SCANS=9548 55.054619 12128.0 67.054604 9486.0 69.033768 3008.0 69.070091 4839.0 79.05452 6077.0 81.070168 86041.0 84.960083 3024.0 91.054497 19155.0 93.069992 42382.0 95.085609 36733.0 105.062531 4692.0 105.069878 66051.0 107.085533 26704.0 107.09243 3692.0 117.069672 28298.0 118.656242 2804.0 119.085609 61234.0 121.064743 4302.0 121.100998 3981.0 128.061813 3531.0 129.070084 44587.0 131.08548 151360.0 133.065002 4813.0 133.10083 14719.0 137.05957 18193.0 142.077881 4229.0 143.08548 141361.0 143.098251 4653.0 145.101227 165485.0 146.108978 4759.0 147.07988 23647.0 149.059647 11006.0 151.075455 21001.0 153.069977 3432.0 155.085556 25352.0 156.093292 5450.0 157.064896 55098.0 157.086884 5248.0 157.101151 112498.0 159.080902 5286.0 159.116852 81644.0 161.060043 13837.0 161.095474 4315.0 163.074783 5312.0 165.070023 9993.0 167.085266 11861.0 169.100647 10805.0 170.108826 9333.0 170.485229 2681.0 171.080307 45731.0 171.116241 13794.0 175.059174 5294.0 175.075317 92887.0 180.092972 20238.0 183.116837 14172.0 185.132431 867534.0 187.147903 124352.0 189.090836 53556.0 195.116806 165443.0 198.102356 3161.0 203.106705 15410.0 203.142578 42458.0 213.127258 189062.0 231.137833 1081031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111983 PEPMASS=213.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydrocostus lactone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 INCHI=InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 INCHIAUX=NETSQGRTUNRXEO-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111983 SCANS=9549 55.018299 15455.0 55.054699 15846.0 56.965321 4948.0 57.033932 14841.0 67.054482 3533.0 69.033943 22649.0 71.049469 15486.0 79.054398 3337.0 81.069946 14385.0 83.049568 4543.0 88.075737 15258.0 91.054352 4088.0 93.070107 22280.0 105.06987 83847.0 107.541771 2945.0 115.054222 4570.0 117.069862 12534.0 118.651512 2560.0 118.660599 3350.0 119.048828 4389.0 119.08548 85902.0 121.06501 5544.0 128.062286 11491.0 129.069824 36356.0 131.085693 26131.0 141.069168 3390.0 142.077393 18502.0 143.085464 389584.0 145.064514 14413.0 145.101273 60781.0 147.080521 3972.0 153.069855 32381.0 154.07724 3584.0 155.085403 373847.0 156.093246 27220.0 157.064774 111374.0 157.101089 283112.0 158.072632 11530.0 159.080322 56918.0 159.116272 31207.0 163.168839 3367.0 165.069809 161959.0 166.077789 11730.0 167.085693 72692.0 169.101044 208880.0 170.109085 18991.0 171.080429 321545.0 171.116135 65242.0 172.088074 5114.0 178.078552 3506.0 179.085693 16667.0 180.093246 324942.0 183.11615 14915.0 184.087936 4969.0 185.09613 74410.0 185.132355 317820.0 193.101425 20830.0 195.116745 2090044.0 198.104187 27408.0 213.127228 2005064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111984 PEPMASS=810.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Protoveratrine B CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O INCHI=InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20?,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37?,38+,39+,40-,41-/m0/s1 INCHIAUX=BFLXOMFFVWQPAZ-FUPIGGFESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111984 SCANS=9550 57.07029 54265.0 66.742668 5953.0 71.048813 8781.0 71.996193 4953.0 73.953773 5355.0 74.011467 4817.0 89.059212 8480.0 95.092216 4436.0 98.096291 74958.0 110.095596 19569.0 112.111847 71178.0 124.111519 21871.0 136.111252 7118.0 138.127441 42926.0 141.457031 5003.0 142.122223 26421.0 148.110977 5469.0 154.122391 274666.0 162.12674 33946.0 163.13504 5771.0 164.065125 4446.0 164.141998 31979.0 166.12236 6765.0 174.127258 6462.0 176.142532 10715.0 188.141663 6725.0 188.583679 4687.0 190.122284 10673.0 190.157349 5693.0 192.137375 32800.0 197.897171 5396.0 246.184921 4798.0 260.164856 6308.0 264.733246 6189.0 285.901398 5177.0 328.187225 8440.0 333.209351 5738.0 334.214569 10695.0 372.230927 8077.0 380.829376 5815.0 390.241852 52266.0 392.259216 5650.0 400.225098 12491.0 402.243774 5504.0 406.2565 69297.0 408.252991 67316.0 418.234528 56164.0 420.253967 8129.0 426.261108 27890.0 436.246063 165808.0 438.26416 5415.0 450.265778 6953.0 454.248718 93776.0 460.249329 5581.0 468.277893 10417.0 472.268433 34472.0 478.257843 34952.0 480.274017 10548.0 490.278137 149705.0 496.266998 121340.0 498.289276 6707.0 510.316895 30083.0 514.279419 117512.0 520.303711 8620.0 522.319641 10019.0 524.297791 6456.0 532.290039 8787.0 534.285217 24033.0 538.301025 71809.0 540.336182 75230.0 552.294617 91114.0 556.289001 113969.0 558.310608 8890.0 570.303894 67426.0 572.358765 24490.0 574.302368 40357.0 580.319397 12448.0 582.340027 46643.0 588.31665 20732.0 590.327698 6696.0 594.30603 20837.0 598.334534 133548.0 600.351624 83731.0 612.315308 102977.0 616.34552 69815.0 630.324585 79791.0 640.346313 84372.0 642.360413 33042.0 648.336243 21389.0 654.35675 86114.0 658.357056 1794016.0 659.35498 38063.0 660.375305 20657.0 672.36554 120743.0 676.367554 452023.0 690.349731 70121.0 696.369873 20054.0 708.357849 9628.0 714.381409 126859.0 732.395203 173348.0 750.404541 58328.0 774.402954 196772.0 780.37561 6388.0 792.414978 1826610.0 810.425659 13346663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111985 PEPMASS=854.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Protoveratrine B CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O INCHI=InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20?,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37?,38+,39+,40-,41-/m0/s1 INCHIAUX=BFLXOMFFVWQPAZ-FUPIGGFESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111985 SCANS=9551 68.275192 3197.0 71.013351 61923.0 87.008629 72470.0 87.044762 4841.0 89.024101 7506.0 101.060478 20406.0 127.125099 3516.0 133.050491 1816668.0 142.15152 3670.0 328.715149 4110.0 434.236511 5596.0 452.244415 33075.0 550.787964 3724.0 568.291321 115618.0 586.304504 55194.0 670.369141 4818.0 684.600403 4133.0 688.368835 21512.0 732.46405 4104.0 748.392944 43734.0 780.759949 4180.0 802.913208 4352.0 854.414978 5923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111986 PEPMASS=832.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Protoveratrine B CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O INCHI=InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20?,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37?,38+,39+,40-,41-/m0/s1 INCHIAUX=BFLXOMFFVWQPAZ-FUPIGGFESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111986 SCANS=9552 64.573807 3577.0 78.573067 4521.0 79.804443 3508.0 82.390457 4623.0 98.096527 3921.0 104.279037 5247.0 112.112198 6017.0 124.134506 3643.0 136.197693 4725.0 154.122635 23911.0 157.04718 20542.0 164.637741 3713.0 188.497986 5658.0 230.032669 3364.0 231.799393 3367.0 241.068085 6376.0 249.126083 3783.0 262.352173 3683.0 266.540955 3668.0 382.405487 3785.0 408.256104 5950.0 436.25 15725.0 454.299286 46797.0 476.241302 5807.0 494.285156 19987.0 496.268677 17465.0 510.322021 23233.0 536.262756 16473.0 538.308533 4078.0 550.314636 17363.0 556.310669 5635.0 578.269592 72230.0 580.326477 4406.0 596.281921 35743.0 598.336304 116218.0 616.348755 6024.0 638.331116 18324.0 640.352905 6486.0 672.36792 5123.0 698.348877 60024.0 716.34906 5301.0 732.392151 16514.0 772.391418 6946.0 832.407593 1764361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111987 PEPMASS=844.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Protoveratrine B CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O INCHI=InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20?,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37?,38+,39+,40-,41-/m0/s1 INCHIAUX=BFLXOMFFVWQPAZ-FUPIGGFESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111987 SCANS=9553 65.339287 3201.0 73.961601 3660.0 74.732307 2980.0 82.40625 3678.0 82.613739 2991.0 84.974937 3104.0 111.256683 3287.0 131.00943 3380.0 133.050964 16731.0 136.223038 4184.0 176.701172 3234.0 214.923782 3420.0 267.002441 3597.0 300.392395 3706.0 844.390015 101566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111988 PEPMASS=374.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindole-3-carboxyla te CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO4/c1-13-19(20(24)26-10-9-25-2)16-11-15(23)7-8-18(16)22(13)12-14-5-3-4-6-17(14)21/h3-8,11,23H,9-10,12H2,1-2H3 INCHIAUX=OSAAEZIFKNODQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111988 SCANS=9554 54.531281 2475.0 68.374947 2809.0 111.217979 2411.0 125.015091 558663.0 128.259155 2355.0 130.116241 2773.0 130.164322 2424.0 268.054291 2993.0 270.067383 41341.0 285.90802 3483.0 298.062286 1757499.0 342.08667 3239.0 374.112488 19530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111989 PEPMASS=396.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindole-3-carboxyla te CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO4/c1-13-19(20(24)26-10-9-25-2)16-11-15(23)7-8-18(16)22(13)12-14-5-3-4-6-17(14)21/h3-8,11,23H,9-10,12H2,1-2H3 INCHIAUX=OSAAEZIFKNODQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111989 SCANS=9555 52.698002 2245.0 59.237129 2547.0 73.956917 2792.0 89.145203 2851.0 108.148521 2215.0 197.775375 2680.0 396.096436 1620292.0 398.137695 2741.0 414.106323 20464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111990 PEPMASS=498.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-1-(naphthylmethyl)-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indolin- 2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C30H27NO6/c1-35-26-15-21(16-27(36-2)28(26)37-3)25(32)17-30(34)23-13-6-7-14-24(23)31(29(30)33)18-20-11-8-10-19-9-4-5-12-22(19)20/h4-16,34H,17-18H2,1-3H3 INCHIAUX=NQUADVBAWMQDCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111990 SCANS=9556 51.150959 2852.0 76.962273 2488.0 77.673157 2791.0 79.054298 18798.0 81.033707 3752.0 81.070282 5806.0 82.406219 3146.0 84.890213 2603.0 87.116493 3062.0 92.388657 3408.0 104.296043 3598.0 109.064667 10600.0 114.868141 3141.0 118.669273 3570.0 122.035698 5404.0 122.275421 3314.0 124.051468 6900.0 125.291893 2967.0 128.046921 6172.0 136.223831 3046.0 139.075226 38420.0 141.018234 5627.0 141.069702 471221.0 152.046387 38287.0 156.041885 21218.0 169.08522 6342.0 182.756134 2973.0 195.064941 2518326.0 211.096756 23589.0 242.627014 3347.0 288.101868 4158.0 292.462677 3818.0 296.179382 3142.0 324.12381 4258.0 335.127502 11840.0 352.11557 12496.0 472.290802 3369.0 473.23938 3842.0 480.178894 59918.0 498.190094 111485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111991 PEPMASS=520.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-1-(naphthylmethyl)-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indolin- 2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C30H27NO6/c1-35-26-15-21(16-27(36-2)28(26)37-3)25(32)17-30(34)23-13-6-7-14-24(23)31(29(30)33)18-20-11-8-10-19-9-4-5-12-22(19)20/h4-16,34H,17-18H2,1-3H3 INCHIAUX=NQUADVBAWMQDCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111991 SCANS=9557 51.157219 2802.0 54.320831 2942.0 60.542561 2872.0 73.956802 3071.0 79.796967 2758.0 83.521927 3028.0 208.090302 4814.0 208.109131 6033.0 233.077362 11800.0 310.083069 1080238.0 328.095612 6848.0 351.109467 30168.0 520.17218 1901210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111992 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}acetat e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc2c(c1)OC(=Cc1ccc(OC)cc1)C2=O INCHI=InChI=1S/C19H16O6/c1-22-13-5-3-12(4-6-13)9-17-19(21)15-8-7-14(10-16(15)25-17)24-11-18(20)23-2/h3-10H,11H2,1-2H3/b17-9- INCHIAUX=UQDUTJMYOZHYDZ-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111992 SCANS=9558 56.073921 3098.0 63.17487 2843.0 66.753242 3092.0 82.402397 2488.0 87.668404 2608.0 91.054077 6695.0 107.04908 11224.0 116.106583 3068.0 118.041183 14595.0 133.064651 4687.0 171.314713 3507.0 179.069366 5604.0 182.07254 5300.0 197.09581 107552.0 200.145721 3235.0 208.035629 6530.0 209.043777 37988.0 212.08287 5472.0 225.054611 4107.0 225.090027 19905.0 226.046692 32572.0 235.05928 12023.0 236.045807 4825.0 239.069214 27678.0 240.07753 81895.0 251.068954 5536.0 253.048874 39897.0 253.084885 19648.0 268.072571 797646.0 269.081116 3247.0 281.080414 30156.0 282.08786 6154.0 285.111908 69101.0 298.080109 5963.0 309.075043 55856.0 313.104156 4296.0 325.070374 27452.0 326.078552 62895.0 341.10144 4889036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111993 PEPMASS=481.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3-chlorophenyl)-N-[7-(4-fluorophenyl)-2,4,6-trioxo-3-(trifluoromethyl)(3,5,7- trihydro-5,7-diazaindol-3-yl)]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccc(F)cc1)N=C(O)C2(N=C(O)c1cccc(Cl)c1)C(F)(F)F INCHI=InChI=1S/C20H11ClF4N4O4/c21-10-3-1-2-9(8-10)15(30)28-19(20(23,24)25)13-14(26-17(19)32)29(18(33)27-16(13)31)12-6-4-11(22)5-7-12/h1-8H,(H,26,32)(H,28,30)(H,27,31,33) INCHIAUX=DFUUOIAMSLOLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111993 SCANS=9559 52.495491 2693.0 53.05748 3475.0 59.554798 3486.0 65.997887 3060.0 73.963432 3498.0 82.409363 3701.0 99.648392 3527.0 104.298309 3525.0 120.006416 16247.0 133.00177 3755.0 135.036224 193094.0 135.425873 3197.0 139.905655 3276.0 154.006104 16638.0 160.996506 37673.0 169.925064 3295.0 188.006485 3904.0 188.991669 172220.0 203.026016 3875.0 214.027878 4663.0 217.020935 3766.0 237.027878 136695.0 255.018692 165645.0 257.033997 87430.0 272.027283 6541.0 280.99231 6037.0 281.022156 6081.0 282.029694 133193.0 283.013397 130565.0 298.025208 24147.0 299.400818 3607.0 300.040924 12822.0 300.999359 75202.0 325.010529 3935.0 326.019592 2847670.0 344.005341 45096.0 367.026825 7263.0 368.026367 4771.0 395.022003 12686.0 398.013794 4494.0 404.638489 3422.0 418.021454 24004.0 437.970886 3131.0 438.027222 239715.0 481.033508 2538089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111994 PEPMASS=483.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3-chlorophenyl)-N-[7-(4-fluorophenyl)-2,4,6-trioxo-3-(trifluoromethyl)(3,5,7- trihydro-5,7-diazaindol-3-yl)]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccc(F)cc1)N=C(O)C2(N=C(O)c1cccc(Cl)c1)C(F)(F)F INCHI=InChI=1S/C20H11ClF4N4O4/c21-10-3-1-2-9(8-10)15(30)28-19(20(23,24)25)13-14(26-17(19)32)29(18(33)27-16(13)31)12-6-4-11(22)5-7-12/h1-8H,(H,26,32)(H,28,30)(H,27,31,33) INCHIAUX=DFUUOIAMSLOLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111994 SCANS=9560 50.9543 3382.0 51.02124 3351.0 51.02335 27635.0 60.741402 3527.0 69.944847 3155.0 75.023247 6289.0 79.018059 5192.0 86.999771 72613.0 101.810661 3672.0 110.999901 16279.0 113.015198 15100.0 114.994766 4010.0 118.652893 3775.0 129.009918 36525.0 138.994507 4112385.0 156.020981 770397.0 157.005142 4716.0 189.045517 5640.0 209.787613 6551.0 233.035995 7178.0 237.026749 167500.0 243.021637 20415.0 261.030365 904558.0 263.028625 17923.0 265.021637 235657.0 276.379059 3653.0 285.027252 66479.0 323.133606 3625.0 328.033478 2707972.0 364.144775 3672.0 429.928619 4467.0 483.047424 3303250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111995 PEPMASS=569.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hypocrellin A CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(O)c5c(=O)c(OC)c6c(c(c1C(C(C)=O)C(C)(O)C6)c23)c54 INCHI=InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,32,35-36H,9H2,1-6H3/t25-,30+/m0/s1 INCHIAUX=URTOHKHBNYPGQJ-SETSBSEESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111995 SCANS=9561 73.955177 4908.0 88.076263 3555.0 91.741158 3193.0 92.380592 3723.0 117.471046 3887.0 136.204453 3671.0 210.14856 6344.0 210.680908 4020.0 437.063873 5168.0 493.090363 29458.0 497.083099 56058.0 509.121277 13378.0 551.130615 24994.0 554.116638 29999.0 554.209229 3855.0 565.649841 5209.0 569.140869 9266082.0 587.150391 39528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111996 PEPMASS=547.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hypocrellin A CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(O)c5c(=O)c(OC)c6c(c(c1C(C(C)=O)C(C)(O)C6)c23)c54 INCHI=InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,32,35-36H,9H2,1-6H3/t25-,30+/m0/s1 INCHIAUX=URTOHKHBNYPGQJ-SETSBSEESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111996 SCANS=9562 70.192131 3518.0 74.616333 3835.0 82.397743 4455.0 87.114616 2989.0 209.759872 6184.0 316.010529 3388.0 383.095093 3943.0 411.085571 6543.0 412.094269 28006.0 413.104279 26454.0 414.071259 4732.0 415.080414 62924.0 416.088379 5195.0 425.065521 4159.0 426.110657 5788.0 427.074005 20251.0 427.120026 23033.0 428.084991 65577.0 429.096283 178805.0 430.067291 4959.0 431.073975 52489.0 439.080627 44069.0 440.086273 49683.0 441.099121 34827.0 443.074158 88863.0 443.118317 40843.0 443.522949 3218.0 444.122253 30554.0 447.103302 4707.0 453.030792 3420.0 453.098602 12134.0 454.104034 56270.0 455.111176 39061.0 456.075073 23699.0 457.090698 340802.0 458.092987 35569.0 459.141724 13483.0 466.107452 3977.0 466.285553 3849.0 467.074219 7833.0 468.081909 6860.0 471.106476 407247.0 472.114044 106641.0 481.087616 4119.0 482.099976 17924.0 483.104218 26983.0 484.078156 5132.0 486.129639 71461.0 487.137665 1861683.0 489.117676 22459.0 497.122437 25776.0 499.101593 17362.0 529.148438 1586679.0 547.158997 2174015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111997 PEPMASS=545.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hypocrellin A CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(O)c5c(=O)c(OC)c6c(c(c1C(C(C)=O)C(C)(O)C6)c23)c54 INCHI=InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,32,35-36H,9H2,1-6H3/t25-,30+/m0/s1 INCHIAUX=URTOHKHBNYPGQJ-SETSBSEESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111997 SCANS=9563 73.966187 3017.0 78.918633 32723.0 95.902786 2977.0 116.977226 2682.0 176.11824 2484.0 194.562561 2907.0 203.375595 2963.0 209.961548 3182.0 222.544525 2608.0 319.792816 2812.0 415.04715 13495.0 416.053009 11887.0 429.061127 10694.0 431.077606 15982.0 455.079407 4640.0 457.057465 15201.0 459.106842 12138.0 472.078186 4484.0 473.086212 28023.0 487.10376 15432.0 515.098511 25430.0 530.125793 4848.0 545.145569 603821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111998 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methylquinoline-2-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)O)nc2ccccc12 INCHI=InChI=1S/C11H9NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,14) INCHIAUX=QBDSKOATHWHNOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111998 SCANS=9564 53.32159 5914.0 53.541031 5779.0 71.733704 5506.0 72.937218 5748.0 88.952766 5551.0 104.264816 6030.0 105.372276 5278.0 113.962967 10936.0 117.95211 6139.0 142.064972 34739.0 143.071793 40363.0 144.080719 214600.0 160.075439 340135.0 164.983154 32673.0 170.061264 7560.0 173.046204 9095.0 187.062866 7235.0 187.403824 8936.0 188.070389 28830348.0 188.740021 10260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010111999 PEPMASS=186.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methylquinoline-2-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)O)nc2ccccc12 INCHI=InChI=1S/C11H9NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,14) INCHIAUX=QBDSKOATHWHNOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010111999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010111999 SCANS=9565 53.088421 1942.0 56.782841 2504.0 57.1759 2629.0 66.856506 2239.0 92.378448 3018.0 104.287453 2824.0 115.921822 3058.0 117.92897 10007.0 119.520203 2515.0 128.144196 2571.0 142.066391 2008667.0 149.405579 2275.0 158.0616 11092.0 186.056213 165441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112000 PEPMASS=210.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methylquinoline-2-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)O)nc2ccccc12 INCHI=InChI=1S/C11H9NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,14) INCHIAUX=QBDSKOATHWHNOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112000 SCANS=9566 62.018719 3041.0 70.606781 2142.0 70.611313 1836.0 118.629158 3396.0 136.185104 2593.0 143.325226 2503.0 163.96373 2467.0 166.062637 412628.0 168.91774 4662.0 168.954727 2231.0 184.072769 4713.0 186.927811 19059.0 186.965302 3021.0 194.940414 3316.0 207.089233 2855.0 210.052399 224823.0 226.516312 2420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112001 PEPMASS=376.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FMOC-L-Isoleucine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O INCHI=InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1 INCHIAUX=QXVFEIPAZSXRGM-DJJJIMSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112001 SCANS=9567 51.241051 3371.0 56.790932 3530.0 73.941803 3246.0 82.385773 4581.0 84.990059 3951.0 92.363457 3626.0 104.269524 3821.0 108.078453 9290.0 154.083923 78031.0 178.078613 8527.0 179.08522 225053.0 180.089676 5398.0 198.074234 8808.0 219.077805 61697.0 262.083282 19240.0 263.067444 2112321.0 281.079865 4917.0 304.09314 8937.0 374.263214 5801.0 376.151245 16602282.0 378.048065 7754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112002 PEPMASS=354.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FMOC-L-Isoleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O INCHI=InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1 INCHIAUX=QXVFEIPAZSXRGM-DJJJIMSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112002 SCANS=9568 69.070213 4632.0 73.948502 2741.0 74.024078 17475.0 77.158684 2710.0 82.525063 2614.0 83.633629 2452.0 86.096581 132120.0 87.430893 2415.0 88.739159 2912.0 104.279602 2431.0 112.07592 9812.0 130.086273 107953.0 132.101852 180810.0 139.8414 2319.0 176.091537 5412.0 178.077362 21926.0 179.085419 791313.0 190.789093 2658.0 195.081268 3530.0 326.089661 3152.0 339.062195 10136.0 354.083893 154936.0 354.194153 3461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112003 PEPMASS=705.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=FMOC-L-Isoleucine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O INCHI=InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1 INCHIAUX=QXVFEIPAZSXRGM-DJJJIMSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112003 SCANS=9569 60.13586 4462.0 66.741913 4058.0 68.799782 3264.0 73.952988 3856.0 80.050598 5966.0 80.21656 3595.0 92.380051 5572.0 104.289864 3936.0 113.060654 64298.0 129.982361 5684.0 130.087158 3729936.0 130.477158 3818.0 131.090637 3699.0 136.209045 4149.0 156.066422 1459313.0 156.771988 3647.0 174.077499 8340.0 255.011581 3844.0 271.534729 4317.0 303.404877 6877.0 313.640015 3605.0 339.943817 3560.0 352.15567 52584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112004 PEPMASS=352.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=FMOC-L-Isoleucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O INCHI=InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1 INCHIAUX=QXVFEIPAZSXRGM-DJJJIMSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112004 SCANS=9570 51.720051 2099.0 64.417213 2018.0 73.954964 2044.0 73.95993 2666.0 75.94075 2145.0 84.821068 2418.0 111.076111 2108.0 130.087402 159577.0 156.066711 142195.0 156.727646 2615.0 159.40535 2763.0 207.67511 16401.0 303.400146 2199.0 307.912109 3986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112005 PEPMASS=499.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-(3,4,5-tr imethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H30N2O5/c1-34-21-12-10-20(11-13-21)29-28-23(22-7-5-6-8-24(22)31-28)15-16-32(29)27(33)14-9-19-17-25(35-2)30(37-4)26(18-19)36-3/h5-14,17-18,29,31H,15-16H2,1-4H3/b14-9+ INCHIAUX=YSQIUMMXCDQXNQ-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112005 SCANS=9571 60.530849 3936.0 63.521858 3265.0 68.306824 3064.0 70.36071 3230.0 70.993843 2995.0 73.611671 3689.0 73.944977 4013.0 90.976433 6166.0 114.723358 3867.0 118.641457 4232.0 121.064743 261607.0 133.064484 5944.0 136.075623 125482.0 144.080673 275050.0 145.064529 17895.0 147.044052 22652.0 161.059647 13600.0 162.067261 89363.0 163.038925 20561.0 163.075119 7865.0 171.091568 343268.0 174.031708 4282.0 175.03891 16321.0 176.046219 19258.0 177.054077 12718.0 178.062332 79162.0 181.086365 7091.0 189.054535 49959.0 190.062302 494258.0 190.189072 3992.0 191.03389 114473.0 191.070023 46892.0 192.040955 3972.0 193.085815 405298.0 206.057251 192691.0 209.070633 15415.0 221.080719 4909037.0 226.953568 7016.0 238.593002 3702.0 247.098831 5224.0 250.122223 46395.0 256.380951 4422.0 262.121857 50655.0 266.01767 3941.0 274.122253 6635.0 274.837128 3556.0 277.133209 5753.0 278.137451 8263.0 279.148804 1566026.0 282.123688 7619.0 298.515625 3495.0 313.143219 70474.0 331.143921 65746.0 337.656372 4539.0 356.148987 7548.0 364.154114 22703.0 391.105011 6341.0 391.164337 295614.0 499.222137 1526190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112006 PEPMASS=543.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-(3,4,5-tr imethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H30N2O5/c1-34-21-12-10-20(11-13-21)29-28-23(22-7-5-6-8-24(22)31-28)15-16-32(29)27(33)14-9-19-17-25(35-2)30(37-4)26(18-19)36-3/h5-14,17-18,29,31H,15-16H2,1-4H3/b14-9+ INCHIAUX=YSQIUMMXCDQXNQ-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112006 SCANS=9572 78.118439 2892.0 79.811111 3057.0 83.794487 2740.0 92.38839 2602.0 123.368477 2587.0 128.591385 2594.0 139.274384 2929.0 147.966537 2736.0 207.905304 15445.0 212.19342 3240.0 232.077713 27000.0 233.084915 314570.0 248.108368 242181.0 276.1297 5691.0 376.141205 5499.0 467.162079 11513.0 496.074951 3148.0 497.209106 1328374.0 542.979736 26369.0 543.213745 22237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112007 PEPMASS=521.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-(3,4,5-tr imethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H30N2O5/c1-34-21-12-10-20(11-13-21)29-28-23(22-7-5-6-8-24(22)31-28)15-16-32(29)27(33)14-9-19-17-25(35-2)30(37-4)26(18-19)36-3/h5-14,17-18,29,31H,15-16H2,1-4H3/b14-9+ INCHIAUX=YSQIUMMXCDQXNQ-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112007 SCANS=9573 50.57745 2502.0 104.268494 2968.0 109.11013 2762.0 129.978729 3098.0 132.888657 2566.0 185.368515 3028.0 192.10968 2774.0 204.890488 2963.0 208.374207 2961.0 209.474823 7051.0 247.193527 3168.0 272.08902 174422.0 313.117065 6268.0 506.188538 4156.0 521.204529 1765761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112008 PEPMASS=497.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-(3,4,5-tr imethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H30N2O5/c1-34-21-12-10-20(11-13-21)29-28-23(22-7-5-6-8-24(22)31-28)15-16-32(29)27(33)14-9-19-17-25(35-2)30(37-4)26(18-19)36-3/h5-14,17-18,29,31H,15-16H2,1-4H3/b14-9+ INCHIAUX=YSQIUMMXCDQXNQ-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112008 SCANS=9574 69.07859 3518.0 101.415428 3162.0 106.774887 3623.0 112.985992 14639.0 140.347244 3591.0 160.823853 4011.0 167.061371 3209.0 204.819809 3310.0 205.051163 25414.0 208.106934 7986.0 232.076874 286280.0 233.084854 1868844.0 236.093353 7921.0 248.108353 1166634.0 261.103668 34868.0 275.119354 37405.0 275.53833 3511.0 276.127045 54079.0 283.443909 3552.0 329.1297 16637.0 330.11615 3413.0 342.516449 3187.0 360.111115 6564.0 363.142456 4119.0 375.136078 18475.0 376.145569 24414.0 390.982788 4534.0 391.399017 3653.0 424.151459 4001.0 452.138245 6193.0 456.974762 5390.0 467.161438 19404.0 476.978577 4013.0 482.108673 4755.0 482.185425 16130.0 497.208923 4287433.0 1020.748901 4196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112009 PEPMASS=475.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-t rihydropyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)N(C)C(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O INCHI=InChI=1S/C22H23BrN2O5/c1-13-18(21(27)30-10-9-14-7-5-4-6-8-14)19(24-22(28)25(13)2)15-11-16(23)20(26)17(12-15)29-3/h4-8,11-12,19,26H,9-10H2,1-3H3,(H,24,28) INCHIAUX=MQUWOZZPEKFACD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112009 SCANS=9575 66.744324 3825.0 75.055618 138551.0 79.054581 50398.0 82.029243 12583.0 86.483009 3542.0 97.480492 3257.0 98.060257 69965.0 98.066772 6926.0 103.054123 32765.0 104.292473 4331.0 105.069893 2117228.0 115.552147 3369.0 146.097214 7754.0 151.050507 23721.0 169.060715 102616.0 174.067368 7830.0 176.04718 5798.0 201.054321 4323.0 202.062363 6483.0 203.093674 7773.0 214.970337 31039.0 216.065933 4947.0 217.072693 21446.0 218.057266 13208.0 218.117599 19768.0 220.133087 34009.0 222.850418 4023.0 231.088226 58754.0 249.987869 4417.0 252.98558 80951.0 254.96434 55558.0 255.960297 44347.0 267.996613 51433.0 273.122894 314598.0 276.11377 38719.0 278.964905 31465.0 279.509613 3901.0 282.012177 53209.0 295.990723 53288.0 296.976105 7233.0 310.006714 621449.0 312.018463 4737.0 322.119965 14799.0 328.017395 86636.0 335.027222 3855.0 353.013306 28062.0 371.024139 13977.0 383.027222 59038.0 401.035522 7579.0 418.064758 34231.0 432.079865 2145146.0 475.085907 5361991.0 516.112305 162306.0 517.106812 4176.0 520.140869 4314.0 535.143921 22096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112010 PEPMASS=473.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-t rihydropyrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)N(C)C(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O INCHI=InChI=1S/C22H23BrN2O5/c1-13-18(21(27)30-10-9-14-7-5-4-6-8-14)19(24-22(28)25(13)2)15-11-16(23)20(26)17(12-15)29-3/h4-8,11-12,19,26H,9-10H2,1-3H3,(H,24,28) INCHIAUX=MQUWOZZPEKFACD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112010 SCANS=9576 59.145721 2558.0 71.137428 2707.0 78.069397 2674.0 78.918617 702259.0 96.045502 3876.0 112.985741 9368.0 185.932358 5956.0 212.94281 10245.0 225.950546 4201.0 227.966995 32037.0 266.990143 53159.0 279.997803 11705.0 282.013123 44535.0 292.967987 5025.0 307.992828 4764.0 328.982147 14674.0 348.990051 6514.0 368.998932 3934.0 415.042114 165367.0 430.065674 1196817.0 473.071472 887860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112011 PEPMASS=378.896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,8-dibromo-2-phenylchromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(Br)cc(Br)cc12 INCHI=InChI=1S/C15H8Br2O2/c16-10-6-11-13(18)8-14(9-4-2-1-3-5-9)19-15(11)12(17)7-10/h1-8H INCHIAUX=OTCPQWYHYLBCIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112011 SCANS=9577 62.926861 2743.0 63.119148 2902.0 92.157791 3168.0 103.053902 15115.0 104.30188 3902.0 129.033615 4404.0 139.000092 3098.0 180.965424 4483.0 183.408859 3277.0 197.931107 14282.0 198.938538 5608.0 215.941223 59516.0 221.059265 6225.0 271.982727 187112.0 276.848297 17809.0 298.96933 173698.0 299.977722 293067.0 331.968506 6932.0 377.888 5203.0 378.895874 10057400.0 379.264526 44280.0 389.834625 3840.0 423.948181 3759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112012 PEPMASS=500.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl xanthen-9-yl ket one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 INCHI=InChI=1S/C31H33NO5/c1-35-20-14-15-23(27(19-20)36-2)29-24-11-7-8-16-31(24,34)17-18-32(29)30(33)28-21-9-3-5-12-25(21)37-26-13-6-4-10-22(26)28/h3-6,9-10,12-15,19,24,28-29,34H,7-8,11,16-18H2,1-2H3 INCHIAUX=COJKTSQFSLKATI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112012 SCANS=9578 55.018299 4152.0 67.054626 3941.0 73.953148 3439.0 91.05426 7176.0 92.375938 3235.0 93.069847 3210.0 104.283691 4703.0 109.101082 3989.0 119.085411 59125.0 121.064529 22872.0 121.571243 3192.0 137.096085 40708.0 139.075333 20980.0 151.075302 1210872.0 154.122757 27630.0 167.069946 44961.0 177.360168 3853.0 180.435471 3297.0 181.064667 2451662.0 187.598328 3154.0 189.090622 12221.0 201.090912 27606.0 203.1073 18600.0 208.075012 5657.0 226.08606 110298.0 230.320419 3335.0 231.137878 11970.0 244.01384 3724.0 249.118942 5710.0 249.148209 165807.0 252.070908 5510.0 252.101471 175364.0 257.153259 124895.0 257.181885 5588.0 275.163666 73152.0 334.180054 3536.0 336.160492 3953.0 344.163574 67265.0 344.205933 4799.0 362.174408 649999.0 374.13916 46182.0 482.231842 106550.0 500.242401 592013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112013 PEPMASS=522.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl xanthen-9-yl ket one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 INCHI=InChI=1S/C31H33NO5/c1-35-20-14-15-23(27(19-20)36-2)29-24-11-7-8-16-31(24,34)17-18-32(29)30(33)28-21-9-3-5-12-25(21)37-26-13-6-4-10-22(26)28/h3-6,9-10,12-15,19,24,28-29,34H,7-8,11,16-18H2,1-2H3 INCHIAUX=COJKTSQFSLKATI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112013 SCANS=9579 52.964539 3359.0 79.724899 3195.0 81.937408 3154.0 82.40522 3608.0 90.047958 3236.0 91.82045 3513.0 132.621338 3526.0 135.078186 3449.0 152.587875 3144.0 176.104416 4321.0 195.545486 3220.0 201.07634 15940.0 214.083603 6147.0 255.13591 7909.0 271.13031 4533.0 285.147552 5459.0 286.152466 6296.0 297.145752 3648.0 340.151428 53185.0 522.22467 5768234.0 540.221741 3922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112014 PEPMASS=257.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1-c1cccc(Cl)c1 INCHI=InChI=1S/C15H9ClO2/c16-12-6-3-5-10(8-12)13-9-11-4-1-2-7-14(11)18-15(13)17/h1-9H INCHIAUX=UQCDNAKCEWMCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112014 SCANS=9580 56.317909 2296.0 63.41156 2830.0 71.47464 2342.0 72.68885 2540.0 84.318939 2780.0 89.409431 2659.0 92.372414 3923.0 127.649834 2671.0 140.06842 4296.0 141.069183 3307.0 165.069443 70967.0 166.07753 175837.0 177.070404 25738.0 178.077454 146164.0 180.020187 3251.0 183.080276 6197.0 193.075623 6230.0 194.072403 387129.0 201.046356 338120.0 213.046448 17418.0 221.059616 31092.0 222.066925 11066.0 229.040512 30741.0 257.03595 4301940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112015 PEPMASS=492.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-cyclopropyl-3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1-methyl-2,4-dioxo- 1,3-dihydropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cc(=O)oc3ccc(OCC)cc13)c(=O)n2C INCHI=InChI=1S/C26H25N3O7/c1-4-34-16-8-9-20-17(11-16)15(10-21(30)36-20)13-29-24(31)22-18(25(32)35-5-2)12-19(14-6-7-14)27-23(22)28(3)26(29)33/h8-12,14H,4-7,13H2,1-3H3 INCHIAUX=ADRRRPCFISANLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112015 SCANS=9581 51.222271 3120.0 53.366909 2890.0 73.940681 4744.0 82.384148 2878.0 91.054176 5110.0 104.265266 3562.0 107.969482 3502.0 117.069687 5015.0 119.049004 31713.0 145.064194 17511.0 146.502167 3074.0 147.043762 495752.0 147.079254 24186.0 147.641129 3351.0 159.04364 3322.0 173.059387 463994.0 175.022583 4988.0 175.038864 100933.0 175.07486 266711.0 201.053009 34759.0 203.069382 275223.0 213.92366 3276.0 216.07637 3759.0 227.079605 6279.0 243.063141 17785.0 244.070129 13821.0 246.08696 62775.0 258.086365 4482.0 372.095245 5700.0 374.157959 3949.0 400.13736 22735.0 402.142792 15146.0 404.118774 4597.0 418.141785 11833.0 428.123352 175284.0 446.133392 2915124.0 464.144104 94454.0 492.17514 1673252.0 506.191132 5107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112016 PEPMASS=514.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-cyclopropyl-3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1-methyl-2,4-dioxo- 1,3-dihydropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cc(=O)oc3ccc(OCC)cc13)c(=O)n2C INCHI=InChI=1S/C26H25N3O7/c1-4-34-16-8-9-20-17(11-16)15(10-21(30)36-20)13-29-24(31)22-18(25(32)35-5-2)12-19(14-6-7-14)27-23(22)28(3)26(29)33/h8-12,14H,4-7,13H2,1-3H3 INCHIAUX=ADRRRPCFISANLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112016 SCANS=9582 57.9515 3277.0 69.231956 3277.0 82.389351 3725.0 85.287949 2876.0 86.369087 3457.0 107.511612 3368.0 220.614655 4780.0 485.121521 6261.0 486.128265 7121.0 514.157593 6130229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112017 PEPMASS=550.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}(2-chlorophenyl)-N-(2-indol-3-y lethyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)C1(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2Cl)CCCCC1 INCHI=InChI=1S/C32H34ClN3O2/c1-22-11-10-12-23(2)29(22)35-31(38)32(18-8-3-9-19-32)36(30(37)26-14-4-6-15-27(26)33)20-17-24-21-34-28-16-7-5-13-25(24)28/h4-7,10-16,21,34H,3,8-9,17-20H2,1-2H3,(H,35,38) INCHIAUX=BUSKSWPTIARQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112017 SCANS=9583 65.503502 3732.0 66.743439 3992.0 71.412109 4160.0 82.394653 4043.0 98.089157 5511.0 98.096527 163535.0 98.102791 5801.0 104.283463 4055.0 105.285698 4027.0 110.096603 6616.0 121.062607 6562.0 144.080795 543160.0 149.657303 3627.0 152.213303 4587.0 157.968414 3781.0 195.915756 4015.0 208.721725 15315.0 212.103043 5311.0 238.12001 4846.0 241.169525 201825.0 242.072769 318567.0 252.135773 63846.0 253.143112 7475.0 263.151703 377627.0 282.065582 115445.0 285.131775 8163.0 321.076233 549070.0 321.971436 4643.0 367.156464 38105.0 407.149048 163370.0 455.927155 4972.0 472.542755 4752.0 510.229706 5258.0 546.897339 8863.0 550.223145 12798752.0 553.581726 8268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112018 PEPMASS=526.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}(2-chlorophenyl)-N-(2-indol-3-y lethyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)C1(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2Cl)CCCCC1 INCHI=InChI=1S/C32H34ClN3O2/c1-22-11-10-12-23(2)29(22)35-31(38)32(18-8-3-9-19-32)36(30(37)26-14-4-6-15-27(26)33)20-17-24-21-34-28-16-7-5-13-25(24)28/h4-7,10-16,21,34H,3,8-9,17-20H2,1-2H3,(H,35,38) INCHIAUX=BUSKSWPTIARQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112018 SCANS=9584 93.791603 3015.0 120.081848 307684.0 154.006775 4316.0 161.153442 2981.0 176.498077 3275.0 228.139648 34802.0 271.145233 426306.0 297.079407 5496.0 322.888184 4054.0 383.153351 1395754.0 414.218628 213284.0 505.975067 4813.0 526.226746 1426516.0 781.189453 3395.0 1000.397522 3313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112019 PEPMASS=572.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}(2-chlorophenyl)-N-(2-indol-3-y lethyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)C1(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2Cl)CCCCC1 INCHI=InChI=1S/C32H34ClN3O2/c1-22-11-10-12-23(2)29(22)35-31(38)32(18-8-3-9-19-32)36(30(37)26-14-4-6-15-27(26)33)20-17-24-21-34-28-16-7-5-13-25(24)28/h4-7,10-16,21,34H,3,8-9,17-20H2,1-2H3,(H,35,38) INCHIAUX=BUSKSWPTIARQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112019 SCANS=9585 50.765678 2346.0 55.16534 2545.0 57.360119 3332.0 61.828098 2216.0 63.494888 2142.0 66.748688 3003.0 73.961258 2379.0 75.497551 2754.0 78.259064 2838.0 99.354439 2786.0 120.081589 18382.0 207.923676 13005.0 271.146027 19785.0 383.153595 59750.0 414.217499 5262.0 426.430328 2782.0 526.227905 73747.0 539.655396 2937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112020 PEPMASS=351.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6160-80-1 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=ARQXEQLMMNGFDU-JHZZJYKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112020 SCANS=9586 57.03397 27674.0 58.005489 6746.0 59.013371 124249.0 63.033501 3263.0 68.997902 3830.0 69.034126 3584.0 71.009247 5203.0 71.01355 137044.0 72.216278 2891.0 72.992737 39807.0 73.029114 14512.0 75.00386 4974.0 75.008499 113678.0 81.01313 2881.0 82.804153 2831.0 83.01342 6316.0 85.02935 483676.0 87.008652 53974.0 89.024307 39396.0 95.013786 177589.0 99.008743 196295.0 101.02449 3842.0 103.003723 129315.0 104.966003 2900.0 111.008499 13914.0 112.016479 12180.0 113.024467 1767804.0 115.003563 47987.0 117.019348 85148.0 129.019409 59293.0 139.003525 11754.0 147.030319 4778.0 156.351166 2904.0 157.014404 39638.0 160.362213 2964.0 175.024704 668766.0 175.040253 2236868.0 185.445953 3270.0 214.926498 11512.0 217.050278 4071.0 282.911377 5061.0 351.072388 618562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112021 PEPMASS=353.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6160-80-1 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=ARQXEQLMMNGFDU-JHZZJYKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112021 SCANS=9587 50.435299 3087.0 55.517361 2845.0 57.170479 3404.0 62.579281 2991.0 73.960922 3797.0 77.039253 11332.0 79.054558 5213.0 85.028778 19014.0 103.054169 8566.0 104.300323 3932.0 105.069794 65740.0 113.023033 15121.0 121.064636 19899.0 131.032822 3135.0 133.06459 20824.0 136.224945 4070.0 141.018707 4977.0 149.059692 6395.0 159.027832 4948.0 177.054596 13607673.0 177.665085 6198.0 247.934891 4456.0 258.662933 3727.0 283.674652 3697.0 353.086243 1885912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112022 PEPMASS=375.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6160-80-1 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=ARQXEQLMMNGFDU-JHZZJYKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112022 SCANS=9588 51.206669 2656.0 69.872047 2789.0 73.958038 4175.0 88.186867 2668.0 93.479057 2539.0 136.225586 2766.0 181.010666 32471.0 199.036697 1812493.0 212.170776 3462.0 217.047577 44265.0 218.791397 3197.0 228.523743 2733.0 236.750977 2638.0 240.063232 15416.0 296.952484 3388.0 359.715973 2663.0 375.068176 2152475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112023 PEPMASS=703.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6160-80-1 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=ARQXEQLMMNGFDU-JHZZJYKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112023 SCANS=9589 57.0341 6103.0 59.013481 31354.0 63.145111 3800.0 71.013641 28481.0 72.992943 7748.0 75.008522 26666.0 85.029373 157828.0 87.008492 14339.0 88.129066 3325.0 89.024147 7870.0 91.241058 3110.0 95.013779 54947.0 99.008949 46644.0 103.003677 29571.0 103.47982 3220.0 104.317284 4776.0 105.550583 3282.0 113.024567 406010.0 115.003777 7764.0 117.019302 22479.0 118.691879 4553.0 129.019272 13811.0 157.014435 6583.0 175.02446 244440.0 175.040237 572759.0 180.988739 3574.0 295.503204 3600.0 351.072449 1558459.0 367.170746 3152.0 547.817871 3428.0 703.152832 48449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112024 PEPMASS=488.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1F INCHI=InChI=1S/C26H22FN3O3/c1-17-11-12-19(13-22(17)27)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=RKUKAWUJWLSCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112024 SCANS=9590 68.743111 2819.0 73.965233 2907.0 74.208344 2622.0 75.369392 2653.0 92.386269 2874.0 102.034576 2959.0 103.522072 3029.0 104.290283 2779.0 104.43647 2760.0 104.785828 2755.0 106.798347 3321.0 114.435066 2784.0 116.050507 10890.0 124.056664 18677.0 128.050674 14332.0 130.066391 14957.0 132.045883 5363.0 144.045578 364083.0 144.08136 5419.0 156.069305 15489.0 157.980057 3951.0 158.048355 30734.0 158.061356 53425.0 160.039948 5881.0 164.051819 22706.0 176.071152 5446.0 184.04071 19786.0 186.056168 7118.0 202.050934 15296.0 208.47641 14178.0 245.108459 6423.0 247.124161 259276.0 261.103119 48864.0 263.11795 31255.0 277.09845 45786.0 289.098206 59150.0 291.113953 58326.0 309.10379 73364.0 317.092743 38576.0 323.102661 49126.0 434.221619 2888.0 442.157379 2424989.0 488.162292 22362.0 833.56134 3171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112025 PEPMASS=442.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1F INCHI=InChI=1S/C26H22FN3O3/c1-17-11-12-19(13-22(17)27)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=RKUKAWUJWLSCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112025 SCANS=9591 63.85973 3129.0 64.512863 2976.0 66.176659 3285.0 75.790916 3744.0 92.050232 9195.0 92.382004 4160.0 102.034721 17908.0 104.050438 21279.0 111.662132 3527.0 115.054764 7989.0 116.050491 73934.0 118.029243 7123.0 118.344254 3392.0 124.046806 5503.0 124.056702 147231.0 128.050491 129560.0 130.066193 137793.0 132.04538 47195.0 132.291809 3676.0 134.060699 4256.0 142.06636 51595.0 143.060989 22751.0 144.045425 2269221.0 144.07959 37193.0 148.076935 14797.0 156.06926 80411.0 158.048126 228563.0 158.061142 336452.0 160.040253 81850.0 164.051605 110847.0 169.076981 41061.0 171.056717 5932.0 172.040253 21795.0 176.071793 95820.0 177.634598 3906.0 184.040314 123847.0 184.058517 3983.0 186.056198 42179.0 187.051102 8425.0 200.058334 17392.0 202.051086 89377.0 208.173843 18040.0 231.092529 9067.0 232.100388 15683.0 233.108063 4176.0 245.108124 57348.0 247.124115 1089579.0 248.108139 9098.0 249.104065 27879.0 259.088959 6599.0 261.103363 313501.0 263.118927 120119.0 271.087006 18592.0 273.104919 13749.0 275.084991 5090.0 277.098267 340743.0 279.114838 4660.0 289.098511 392765.0 291.113953 283529.0 293.093018 38375.0 309.104492 881105.0 317.093445 285471.0 317.983856 6889.0 323.103729 743395.0 335.102814 7560.0 353.09433 6429.0 399.150909 21118.0 439.741791 4212.0 442.157501 7954668.0 596.1651 4361.0 737.424805 4418.0 753.193726 4299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112026 PEPMASS=444.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1F INCHI=InChI=1S/C26H22FN3O3/c1-17-11-12-19(13-22(17)27)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=RKUKAWUJWLSCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112026 SCANS=9592 73.946609 3383.0 91.054329 476861.0 101.795547 2903.0 104.276588 3717.0 108.272751 2812.0 118.647293 3505.0 132.205673 2838.0 140.176468 3091.0 144.333191 3346.0 179.029633 3434.0 180.080734 20775.0 199.048981 6587.0 206.059799 3328.0 218.096512 52571.0 233.106857 11371.0 261.101746 14949.0 279.111877 32943.0 291.112213 628381.0 319.107178 2611124.0 332.138611 35153.0 348.331787 3161.0 520.348083 3124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112027 PEPMASS=466.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1F INCHI=InChI=1S/C26H22FN3O3/c1-17-11-12-19(13-22(17)27)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=RKUKAWUJWLSCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112027 SCANS=9593 66.511009 3014.0 73.948952 4697.0 82.908546 3607.0 87.532837 3307.0 91.054031 18605.0 98.176422 3039.0 104.276161 3963.0 136.200851 4250.0 157.808517 3387.0 185.391891 3134.0 209.998688 4455.0 210.016922 3327.0 448.141907 24930.0 466.153198 8546145.0 475.10556 6871.0 484.162109 16739.0 507.180237 130113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112028 PEPMASS=398.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc(Cl)ccc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(9-4-7(18)2-3-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=MOBUVCKLGDJANF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112028 SCANS=9594 55.018219 5874.0 67.018127 19060.0 83.012917 6238.0 85.028412 4869.0 95.012627 3687.0 101.023041 14664.0 111.160004 3207.0 113.022942 4798.0 143.033279 5138.0 158.976105 84332.0 162.022491 19460.0 163.010483 3025.0 172.955856 42846.0 177.400726 3475.0 178.427536 3507.0 186.970551 34207.0 189.009171 3219.0 196.991531 28576.0 198.971069 23790.0 208.989853 3502.0 214.965637 15892.0 217.004974 7324.0 218.012619 146764.0 218.036438 5780.0 222.970612 3914.0 224.949982 4721.0 224.986771 105168.0 234.97113 4682.0 237.980148 3346.0 242.995956 3783.0 251.97261 4212.0 252.981308 184953.0 253.987228 5191.0 260.023376 5980.0 262.965942 3342.0 263.010315 24031.0 263.963531 4304.0 264.019104 39424.0 265.025177 7494.0 265.976898 5473.0 270.992004 29170.0 277.976166 4992.0 280.976196 80529.0 281.98172 14048.0 288.017853 30420.0 291.992432 17948.0 292.974365 4607.0 294.991943 82420.0 298.001007 5400.0 298.986694 1658934.0 299.994507 328628.0 307.986877 5263.0 319.986481 20602.0 322.985931 48614.0 325.002869 13004.0 331.02243 4853.0 337.998108 41911.0 347.981506 55212.0 352.99704 374230.0 365.99231 1692504.0 380.00885 19662.0 380.992218 12637.0 384.004242 59975.0 398.018555 3583747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112029 PEPMASS=396.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc(Cl)ccc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(9-4-7(18)2-3-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=MOBUVCKLGDJANF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112029 SCANS=9595 62.594978 3339.0 64.152161 3044.0 65.460373 3214.0 65.998123 1639406.0 69.578148 3466.0 83.01342 12589.0 85.029053 13109.0 92.37706 4278.0 97.955063 5247.0 98.024696 6883945.0 98.091362 5865.0 99.008377 50647.0 134.024597 5321.0 141.019424 465740.0 164.035095 4549.0 191.946182 6842.0 210.3302 6310.0 224.988571 4749.0 225.075958 3027.0 233.990967 3836.0 235.968246 54117.0 252.984573 6844.0 256.978058 18697.0 263.96344 24769.0 265.978333 20100.0 267.964081 6084.0 267.993927 104290.0 268.978729 14406.0 276.000275 4018.0 277.977936 4897.0 280.966034 24027.0 289.976685 4957.0 291.994568 16294.0 292.983368 3998.0 295.988983 39685.0 296.972351 88196.0 305.972168 12000.0 306.955383 3930.0 319.988007 34991.0 322.004639 12044.0 335.982697 18990.0 363.97879 173167.0 365.995514 4314.0 368.995331 26506.0 377.993713 39787.0 396.004608 464812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112030 PEPMASS=442.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc(Cl)ccc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(9-4-7(18)2-3-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=MOBUVCKLGDJANF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112030 SCANS=9596 65.998077 14212.0 67.45974 2259.0 90.475906 2381.0 98.02475 76891.0 99.568199 2377.0 118.649742 2983.0 136.207428 3234.0 141.019211 5115.0 174.956772 3131.0 199.5215 2439.0 212.500473 2744.0 328.570801 3122.0 396.003693 20833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112031 PEPMASS=398.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=MTTQBZWFVUEGSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112031 SCANS=9597 50.301472 3589.0 67.018257 83871.0 67.459671 3446.0 71.074516 3025.0 82.398087 3903.0 83.012779 3392.0 95.01265 4438.0 101.023537 3840.0 104.281517 3763.0 117.906616 3820.0 118.904297 3371.0 172.955582 4499.0 186.089432 3338.0 192.029358 3959.0 207.971161 12178.0 208.99234 4132.0 220.025146 6856.0 229.029251 5401.0 229.050491 40796.0 235.014786 7040.0 252.049423 14841.0 253.977158 13505.0 257.024445 4751.0 261.220703 3487.0 263.010254 2269972.0 263.964172 7001.0 264.018616 206039.0 265.025604 47563.0 265.978149 6344.0 271.974487 5553.0 275.999634 3449.0 283.985992 3973.0 285.017517 19086.0 286.026917 4410.0 289.983246 17940.0 291.991638 40256.0 294.992462 41424.0 298.986786 142298.0 299.994904 59773.0 300.038879 9385.0 301.979401 4130.0 302.020752 6152.0 307.988831 14101.0 310.001556 6036.0 319.987122 66516.0 322.984131 5843.0 325.003418 7352.0 330.015594 105515.0 331.023102 16531.0 337.99704 54848.0 339.004578 13404.0 344.029419 4233.0 347.982056 55706.0 352.997345 309539.0 364.986847 4227.0 365.992584 3005573.0 380.009094 20783.0 380.991974 24032.0 384.00238 5877.0 398.018829 4266118.0 404.445831 4195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112032 PEPMASS=420.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=MTTQBZWFVUEGSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112032 SCANS=9598 61.965649 2352.0 63.624432 2174.0 66.02594 2337.0 66.74424 3063.0 67.641701 2553.0 77.444298 2482.0 157.976593 2521.0 160.993622 2351.0 189.737595 2685.0 263.01059 4209.0 320.967926 3804.0 364.352264 2580.0 387.974365 220979.0 420.00058 857143.0 438.010834 40866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112033 PEPMASS=368.908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-bromo-6-chloro-2-(2-chlorophenyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2Cl)oc2c(Br)cc(Cl)cc12 INCHI=InChI=1S/C15H7BrCl2O2/c16-11-6-8(17)5-10-13(19)7-14(20-15(10)11)9-3-1-2-4-12(9)18/h1-7H INCHIAUX=UTUCNPNGMNEWGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112033 SCANS=9599 58.577789 2959.0 60.54599 3116.0 82.410629 3785.0 92.393921 3098.0 104.300293 4982.0 137.015884 3115.0 151.074677 20324.0 154.98851 4670.0 162.994232 3968.0 171.992233 36325.0 214.925583 6317.0 227.27681 3416.0 232.898727 15286.0 250.910294 3788.0 255.020081 130904.0 261.994385 93970.0 288.70166 3417.0 289.988617 103864.0 351.23584 4917.0 368.907227 5727327.0 409.938416 3798.0 528.675781 3658.0 691.996277 3161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112034 PEPMASS=329.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-chlorophenyl)-4-oxochromen-3-yl propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O INCHI=InChI=1S/C18H13ClO4/c1-2-15(20)23-18-16(21)12-8-4-6-10-14(12)22-17(18)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3 INCHIAUX=XPAJDEWTOOGTFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112034 SCANS=9600 57.034031 35729.0 67.599243 2570.0 70.030312 2942.0 73.943947 4038.0 98.984177 43091.0 105.03331 5866.0 121.028488 3626.0 133.028458 13861.0 138.994675 5793.0 174.992203 15085.0 176.989136 11007.0 181.064484 3088.0 182.072128 3465.0 209.059006 4592.0 237.05484 20817.0 238.062225 16967.0 250.998917 3058.0 252.998138 10601.0 264.873047 5189.0 273.031097 5443671.0 274.202637 3758.0 329.056946 119176.0 329.109314 10838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112035 PEPMASS=351.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-chlorophenyl)-4-oxochromen-3-yl propanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O INCHI=InChI=1S/C18H13ClO4/c1-2-15(20)23-18-16(21)12-8-4-6-10-14(12)22-17(18)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3 INCHIAUX=XPAJDEWTOOGTFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112035 SCANS=9601 90.976372 3686.0 95.526123 2437.0 96.88163 2653.0 102.06002 2566.0 105.069794 4933.0 118.649117 2791.0 121.092682 2531.0 136.199387 2427.0 142.031509 2295.0 181.873032 2640.0 185.385376 3284.0 190.317139 2655.0 267.137878 4250.0 280.133636 3887.0 295.013214 54582.0 351.039246 1978272.0 351.215179 31830.0 369.049774 12769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112036 PEPMASS=402.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl]acet amide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C20H16F3N3O3/c1-24-19(29)15-10-18(28)26(16-8-3-2-7-14(15)16)11-17(27)25-13-6-4-5-12(9-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KUIDXLCHOLZLCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112036 SCANS=9602 56.17976 3006.0 59.01334 15482.0 61.987782 3917.0 66.950272 3208.0 72.045067 3381.0 82.411987 4173.0 92.050636 5519.0 92.542473 2861.0 116.05069 40938.0 128.050705 96735.0 129.976273 13287.0 130.066406 169657.0 131.037857 4057.0 132.045944 36316.0 141.045746 4081.0 142.030716 3209.0 142.06662 23467.0 143.060974 13954.0 144.045624 143392.0 156.06955 75577.0 157.995178 3537.0 158.026321 5015.0 158.048325 192854.0 158.061432 196057.0 160.039078 423932.0 169.077377 62941.0 171.092957 553903.0 172.04071 14257.0 172.07637 7247.0 173.072052 208555.0 173.089142 6834.0 174.056503 6599.0 176.07193 91531.0 183.056168 6525.0 184.040421 168580.0 185.072159 346461.0 187.087952 77264.0 188.117828 3394.0 192.470016 3501.0 197.072464 16290.0 199.051697 3561.0 201.067078 369430.0 202.050934 112594.0 202.070984 6177.0 208.457245 6443.0 208.476685 3918.0 213.995621 3275.0 215.082611 95951.0 217.061935 134908.0 228.031647 5195.0 241.061966 197987.0 256.558044 3476.0 259.071259 5467.0 344.101776 5515.0 345.085571 362015.0 402.107452 3923809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112037 PEPMASS=448.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl]acet amide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C20H16F3N3O3/c1-24-19(29)15-10-18(28)26(16-8-3-2-7-14(15)16)11-17(27)25-13-6-4-5-12(9-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KUIDXLCHOLZLCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112037 SCANS=9603 92.395714 4240.0 123.097298 2902.0 127.94046 2468.0 128.04982 4596.0 130.066513 17712.0 132.045273 5338.0 144.045364 17737.0 156.068588 2741.0 157.997406 2881.0 158.049728 22979.0 158.060608 26156.0 160.038956 56482.0 169.078033 4369.0 171.092789 108556.0 171.108795 4544.0 173.072342 23819.0 176.072189 14334.0 184.040573 29829.0 185.072098 54363.0 187.088074 15530.0 201.067398 42431.0 202.051346 19180.0 202.115005 2507.0 215.082581 22703.0 217.062866 17977.0 241.061905 23653.0 345.08548 40988.0 345.82074 2587.0 402.107269 975096.0 422.18692 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112038 PEPMASS=404.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl]acet amide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C20H16F3N3O3/c1-24-19(29)15-10-18(28)26(16-8-3-2-7-14(15)16)11-17(27)25-13-6-4-5-12(9-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KUIDXLCHOLZLCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112038 SCANS=9604 58.029469 4161.0 85.508171 2640.0 98.958168 2985.0 102.957626 3124.0 128.050079 2975.0 130.06514 75325.0 144.044754 4457.0 145.002518 5105.0 146.006134 3780.0 146.059753 57670.0 158.059982 99444.0 171.092361 4843.0 187.086655 13593.0 193.213776 3162.0 203.08139 130349.0 210.353989 4260.0 215.08139 766457.0 233.450012 2959.0 243.076172 2359867.0 256.108215 22985.0 323.369293 2872.0 363.828369 3581.0 404.141113 32199.0 408.220093 2946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112039 PEPMASS=426.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl]acet amide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C20H16F3N3O3/c1-24-19(29)15-10-18(28)26(16-8-3-2-7-14(15)16)11-17(27)25-13-6-4-5-12(9-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KUIDXLCHOLZLCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112039 SCANS=9605 66.742607 2784.0 79.278511 3365.0 92.491783 3008.0 118.661827 2637.0 133.075836 6777.0 142.046387 4881.0 204.043716 4553.0 210.739746 3703.0 229.128235 2846.0 232.040802 4188.0 243.264908 2870.0 316.170013 2978.0 364.108765 40300.0 408.090546 3764.0 426.102875 2686956.0 444.110657 5116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112040 PEPMASS=500.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(2-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1Br INCHI=InChI=1S/C27H24BrN3O2/c1-18-20(21-11-6-8-14-24(21)30-18)15-16-29-27(33)25(17-19-9-3-2-4-10-19)31-26(32)22-12-5-7-13-23(22)28/h2-14,17,30H,15-16H2,1H3,(H,29,33)(H,31,32)/b25-17- INCHIAUX=FZMOOHNIAZIVAK-UQQQWYQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112040 SCANS=9606 65.532021 3087.0 66.757133 3178.0 69.128227 3039.0 75.217949 3437.0 75.85392 3348.0 78.918808 1173761.0 104.312378 2899.0 116.050812 30839.0 143.035507 3807.0 157.41629 3131.0 158.000961 3003.0 173.108795 21705.0 185.438431 3534.0 187.051361 684367.0 199.087326 3322.0 209.386826 7292.0 209.694061 3302.0 272.99173 15647.0 324.998871 47624.0 326.131866 3544.0 343.008484 4574.0 344.140594 727270.0 409.043671 5393.0 500.098236 1494299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112041 PEPMASS=502.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(2-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1Br INCHI=InChI=1S/C27H24BrN3O2/c1-18-20(21-11-6-8-14-24(21)30-18)15-16-29-27(33)25(17-19-9-3-2-4-10-19)31-26(32)22-12-5-7-13-23(22)28/h2-14,17,30H,15-16H2,1H3,(H,29,33)(H,31,32)/b25-17- INCHIAUX=FZMOOHNIAZIVAK-UQQQWYQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112041 SCANS=9607 69.988258 4378.0 72.900002 4466.0 73.967903 5791.0 92.394852 4579.0 115.054802 5263.0 130.065247 7293.0 136.236191 5027.0 143.072906 62163.0 144.08017 7599.0 154.950378 6527.0 157.088058 60948.0 157.571106 5062.0 158.096481 10872066.0 158.610443 9868.0 159.10022 6544.0 162.054947 189778.0 173.107193 17294.0 174.527161 6696.0 175.123016 5187842.0 182.307266 4779.0 182.944046 4470505.0 184.941528 39526.0 190.050064 136700.0 206.071915 7428.0 219.550415 6100.0 230.346863 4791.0 248.070557 25439.0 249.078033 17434.0 300.001648 16191.0 315.236908 4920.0 327.996552 5852917.0 329.0 7053.0 329.536133 5386.0 329.994202 67413.0 423.281952 4451.0 455.422211 4602.0 484.098053 7944.0 501.612366 78664.0 502.112152 1028339.0 502.610596 25544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112042 PEPMASS=524.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(2-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1Br INCHI=InChI=1S/C27H24BrN3O2/c1-18-20(21-11-6-8-14-24(21)30-18)15-16-29-27(33)25(17-19-9-3-2-4-10-19)31-26(32)22-12-5-7-13-23(22)28/h2-14,17,30H,15-16H2,1H3,(H,29,33)(H,31,32)/b25-17- INCHIAUX=FZMOOHNIAZIVAK-UQQQWYQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112042 SCANS=9608 73.118523 3307.0 73.507156 3284.0 73.967873 4474.0 82.415977 3212.0 92.397476 4015.0 104.31031 3621.0 158.096619 76849.0 159.099915 17016.0 168.064911 3338.0 194.909363 3675.0 197.104797 102222.0 288.619751 3762.0 349.978363 39280.0 521.003418 6548.0 523.083069 5031.0 523.588562 134512.0 524.09436 9582861.0 527.215942 7123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112043 PEPMASS=546.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(2-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1Br INCHI=InChI=1S/C27H24BrN3O2/c1-18-20(21-11-6-8-14-24(21)30-18)15-16-29-27(33)25(17-19-9-3-2-4-10-19)31-26(32)22-12-5-7-13-23(22)28/h2-14,17,30H,15-16H2,1H3,(H,29,33)(H,31,32)/b25-17- INCHIAUX=FZMOOHNIAZIVAK-UQQQWYQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112043 SCANS=9609 55.20649 2475.0 73.970192 3530.0 78.918579 12182.0 82.416412 2923.0 95.725731 2420.0 116.377907 2563.0 118.68309 3009.0 121.418297 2458.0 187.052078 4811.0 192.766769 2731.0 194.669418 3105.0 208.150848 15724.0 219.077271 2703.0 344.141663 4992.0 500.100647 24878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112044 PEPMASS=371.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4-ethyl-5-methylthiophene-3-carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(C)sc(N=C(O)c2ccc(OC)c(OC)c2)c1C(N)=O INCHI=InChI=1S/C17H20N2O4S/c1-5-11-9(2)24-17(14(11)15(18)20)19-16(21)10-6-7-12(22-3)13(8-10)23-4/h6-8H,5H2,1-4H3,(H2,18,20)(H,19,21) INCHIAUX=HBNJJGXPHMEBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112044 SCANS=9610 66.738579 4575.0 83.157158 2570.0 91.054268 16506.0 110.597298 2760.0 136.639862 3624.0 282.350372 2910.0 354.076965 11101.0 356.080688 4264.0 371.10321 3354693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112045 PEPMASS=347.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4-ethyl-5-methylthiophene-3-carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(C)sc(N=C(O)c2ccc(OC)c(OC)c2)c1C(N)=O INCHI=InChI=1S/C17H20N2O4S/c1-5-11-9(2)24-17(14(11)15(18)20)19-16(21)10-6-7-12(22-3)13(8-10)23-4/h6-8H,5H2,1-4H3,(H2,18,20)(H,19,21) INCHIAUX=HBNJJGXPHMEBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112045 SCANS=9611 50.937679 2593.0 51.093349 2704.0 61.013821 2842.0 65.757004 2732.0 77.984657 3198.0 79.002113 2863.0 92.37767 3110.0 112.98555 17658.0 113.042824 22881.0 123.045357 2919.0 132.045593 39444.0 138.038437 19708.0 139.046188 64414.0 140.053879 100881.0 148.064194 50531.0 149.071365 4793.0 164.988632 3380.0 165.025345 12415.0 166.033142 606667.0 175.827881 2835.0 180.066559 142467.0 181.049988 5998.0 182.051819 178558.0 184.042328 3315.0 197.027451 21139.0 209.038879 3800.0 212.18367 4098.0 273.07135 4529.0 274.053589 4632.0 278.914581 6804.0 280.98288 13132.0 285.071106 4728.0 288.069885 5890.0 289.078552 5897.0 299.047699 23571.0 303.081512 5047.0 304.100281 23730.0 306.983917 4319.0 313.064911 15015.0 313.122894 9642.0 314.073486 31152.0 317.060181 82189.0 329.0961 93946.0 331.075531 11948.0 332.083893 73448.0 346.978882 59429.0 347.107086 3490007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112046 PEPMASS=349.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4-ethyl-5-methylthiophene-3-carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(C)sc(N=C(O)c2ccc(OC)c(OC)c2)c1C(N)=O INCHI=InChI=1S/C17H20N2O4S/c1-5-11-9(2)24-17(14(11)15(18)20)19-16(21)10-6-7-12(22-3)13(8-10)23-4/h6-8H,5H2,1-4H3,(H2,18,20)(H,19,21) INCHIAUX=HBNJJGXPHMEBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112046 SCANS=9612 65.668999 2775.0 71.143066 2668.0 73.949463 2826.0 80.321617 2989.0 106.049469 5546.0 106.0728 2683.0 118.649117 2466.0 148.058319 2807.0 165.054596 1381619.0 166.057739 24612.0 194.026947 30162.0 268.448822 2745.0 317.073853 4242.0 318.378845 2778.0 332.094666 2228084.0 335.35965 2891.0 349.119354 17188.0 349.198242 33331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112047 PEPMASS=356.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-chlorophenyl)-N-({[2-(2-methylindol-3-yl)ethyl]amino}carbonyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)N=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClN3O2/c1-12-15(16-7-2-3-8-17(16)22-12)9-10-21-19(25)23-18(24)13-5-4-6-14(20)11-13/h2-8,11,22H,9-10H2,1H3,(H2,21,23,24,25) INCHIAUX=ZEVYCQPUTLTHNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112047 SCANS=9613 51.289299 2769.0 64.373238 3516.0 69.306396 2842.0 72.012329 2740.0 88.56382 2850.0 113.015343 33446.0 117.069733 3721.0 130.065475 6945.0 131.085602 3842.0 138.994614 68687.0 140.991989 19038.0 143.073212 52862.0 144.080948 18286.0 145.084534 13416.0 156.021225 524127.0 156.080704 22443.0 157.088928 12256.0 158.096588 3839906.0 171.092712 5354.0 175.123062 23951.0 184.077774 3668.0 199.086914 56281.0 201.102402 616861.0 225.021866 4856.0 225.04425 4592.0 272.064178 3007.0 296.087036 9321.0 339.088531 17047.0 356.115509 590913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112048 PEPMASS=354.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-chlorophenyl)-N-({[2-(2-methylindol-3-yl)ethyl]amino}carbonyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)N=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClN3O2/c1-12-15(16-7-2-3-8-17(16)22-12)9-10-21-19(25)23-18(24)13-5-4-6-14(20)11-13/h2-8,11,22H,9-10H2,1H3,(H2,21,23,24,25) INCHIAUX=ZEVYCQPUTLTHNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112048 SCANS=9614 52.204842 2315.0 63.596272 3225.0 73.697327 2714.0 73.978859 2812.0 81.596184 2554.0 99.173714 2481.0 108.53933 2381.0 110.815407 2500.0 136.258362 3200.0 144.744278 2691.0 154.006653 678864.0 156.167816 2720.0 173.108582 1557507.0 199.087784 138064.0 208.580368 13203.0 248.535507 2495.0 261.452789 3051.0 311.095184 18063.0 333.981201 3637.0 354.101624 595996.0 372.634125 2753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112049 PEPMASS=378.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-chlorophenyl)-N-({[2-(2-methylindol-3-yl)ethyl]amino}carbonyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)N=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClN3O2/c1-12-15(16-7-2-3-8-17(16)22-12)9-10-21-19(25)23-18(24)13-5-4-6-14(20)11-13/h2-8,11,22H,9-10H2,1H3,(H2,21,23,24,25) INCHIAUX=ZEVYCQPUTLTHNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112049 SCANS=9615 66.744011 3012.0 72.47654 2376.0 117.406837 2809.0 145.034836 3156.0 158.096985 15516.0 159.099854 4240.0 178.002945 30247.0 197.105042 176906.0 208.734985 11900.0 223.08432 236336.0 228.089096 3211.0 375.640045 3351.0 378.097992 3352253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112050 PEPMASS=400.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-chlorophenyl)-N-({[2-(2-methylindol-3-yl)ethyl]amino}carbonyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)N=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClN3O2/c1-12-15(16-7-2-3-8-17(16)22-12)9-10-21-19(25)23-18(24)13-5-4-6-14(20)11-13/h2-8,11,22H,9-10H2,1H3,(H2,21,23,24,25) INCHIAUX=ZEVYCQPUTLTHNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112050 SCANS=9616 54.893169 2005.0 58.99144 2031.0 63.7132 1966.0 66.768578 2173.0 104.322433 2684.0 118.697403 2722.0 125.720131 2399.0 134.563126 2464.0 136.260452 2678.0 168.098373 2256.0 173.108231 4554.0 173.917984 2800.0 198.680283 2452.0 209.338425 5406.0 226.461624 2626.0 288.600555 2577.0 299.314117 2375.0 341.262573 2606.0 354.100464 8468.0 399.988068 5005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112051 PEPMASS=518.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208187 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)N=C(O)C23OC(=O)OC=CC(C)(O)C1=O INCHI=InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26-,27+,28+/m0/s1 INCHIAUX=LAJXCUNOQSHRJO-LODWORMISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112051 SCANS=9617 50.84037 3407.0 66.734253 3250.0 68.368294 3102.0 69.607674 3634.0 147.665894 3198.0 156.040833 14952.0 157.970276 3795.0 184.072098 15363.0 211.059204 3478.0 212.102493 3928.0 223.093781 3432.0 225.074844 3710.0 226.082489 15207.0 236.10759 3945.0 240.099243 61647.0 250.118073 4159.0 268.1297 45792.0 288.135498 21175.0 295.486267 3651.0 311.152985 4429.0 313.141998 12586.0 316.128174 21512.0 316.166656 12788.0 319.1539 18383.0 321.132629 7484.0 322.141022 18096.0 326.149506 20573.0 331.152985 14128.0 337.163971 21936.0 339.143463 16184.0 340.159729 4865.0 344.160278 6853.0 347.149933 34857.0 350.135101 13379.0 358.177155 13444.0 365.158417 69507.0 366.167908 7845.0 368.146515 18372.0 383.169495 93651.0 398.172943 12804.0 402.203735 12372.0 402.577545 3815.0 410.208435 21317.0 412.186279 7029.0 428.218689 71932.0 430.197021 66772.0 438.204132 22535.0 456.213684 207952.0 474.224426 1538583.0 518.214478 4580466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112052 PEPMASS=478.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208187 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)N=C(O)C23OC(=O)OC=CC(C)(O)C1=O INCHI=InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26-,27+,28+/m0/s1 INCHIAUX=LAJXCUNOQSHRJO-LODWORMISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112052 SCANS=9618 54.85083 2899.0 55.05471 3729.0 67.054649 13149.0 69.03392 42671.0 69.070343 26971.0 72.141121 3761.0 73.954781 4328.0 79.054359 21771.0 81.070137 14061.0 83.049423 13214.0 86.693588 3209.0 88.192688 3441.0 91.054413 229048.0 93.07 34334.0 95.085426 15012.0 97.064888 6886.0 103.05452 3445.0 104.287613 3497.0 105.069923 33910.0 107.085403 22580.0 109.064911 13419.0 111.080544 30879.0 117.070396 22396.0 119.049103 3888.0 119.085449 36399.0 120.080833 223389.0 120.090759 7132.0 121.064857 30419.0 121.101448 24851.0 123.080223 16989.0 125.059738 567768.0 129.069824 7669.0 131.085602 97808.0 133.065109 6881.0 133.101273 23675.0 135.080826 32102.0 137.059891 3291.0 137.095963 7431.0 139.075714 6377.0 141.018082 29863.0 141.069687 7282.0 143.085541 32900.0 145.06514 4963.0 145.101273 40678.0 146.060181 75626.0 147.080597 17109.0 147.116257 4234.0 149.096039 63456.0 151.075897 4228.0 152.832611 3590.0 154.086227 20206.0 155.070328 57922.0 155.085526 16327.0 156.093643 3847.0 157.10112 14766.0 159.080475 143312.0 159.117905 4306.0 160.074905 4663.0 161.096344 16936.0 165.071716 3014.0 165.090897 5642.0 167.085587 4931.0 169.101471 15142.0 171.080505 12566.0 171.116714 33453.0 172.075592 20570.0 173.09671 8018.0 173.132172 6980.0 174.091415 4502.0 175.112808 3653.0 177.090912 117371.0 179.085663 4524.0 181.10199 6736.0 183.117706 7157.0 185.132126 17313.0 186.091034 4525.0 186.126999 24807.0 188.10582 4647.0 189.128098 4355.0 193.101303 15553.0 195.116776 36900.0 196.075928 4135.0 197.13208 16264.0 198.091095 13129.0 199.112198 13945.0 200.107117 16291.0 207.116623 16450.0 207.835373 16216.0 209.132553 13848.0 210.091522 5394.0 210.127884 3873.0 212.106598 12988.0 212.142868 7565.0 213.12738 20921.0 213.162766 5456.0 221.080383 32174.0 221.131561 3827.0 223.149017 28609.0 224.107025 18758.0 225.128967 4736.0 225.164307 5637.0 226.121628 22801.0 227.141388 5049.0 233.133591 4005.0 235.148087 3976.0 236.105621 5248.0 238.122498 55710.0 240.138016 31329.0 241.123138 7721.0 241.158035 34706.0 245.137405 3561.0 247.14827 21251.0 250.122543 57511.0 251.14476 35845.0 252.1371 48961.0 253.157913 5562.0 254.152908 4086.0 256.132568 18478.0 258.148712 227264.0 264.138916 16081.0 266.153503 12110.0 268.131836 16111.0 269.153015 51716.0 270.151276 4175.0 271.169739 4697.0 273.164551 4004.0 273.835846 3647.0 276.140076 4742.0 278.153168 18705.0 279.13681 25209.0 280.169952 5025.0 284.164917 15061.0 287.163757 5238.0 288.13739 4198.0 290.153748 47921.0 292.169098 4769.0 294.148346 21315.0 294.181458 3552.0 296.165283 13176.0 297.146637 24102.0 306.148956 7169.0 307.153503 3608.0 308.163483 61204.0 310.14386 10652.0 310.179382 140372.0 313.143524 15544.0 313.688354 3893.0 315.157593 27192.0 318.18399 29074.0 320.201111 5066.0 330.184021 3575.0 331.154083 4479.0 336.195435 107868.0 338.211426 34379.0 341.139282 22944.0 346.180817 5646.0 350.173676 4352.0 352.188965 15679.0 355.205658 14001.0 358.179077 18046.0 360.235229 5603.0 364.19101 14388.0 370.216248 16007.0 371.202545 5532.0 373.215607 29373.0 374.211884 19885.0 376.184662 38716.0 380.2005 4643.0 388.227051 55374.0 392.221954 16118.0 394.16629 26182.0 398.209839 62656.0 406.238647 32492.0 416.221802 256511.0 417.207367 36937.0 420.179932 66283.0 432.217194 20736.0 434.232147 371105.0 460.211487 425162.0 478.222198 1480102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112053 PEPMASS=494.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208187 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)N=C(O)C23OC(=O)OC=CC(C)(O)C1=O INCHI=InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26-,27+,28+/m0/s1 INCHIAUX=LAJXCUNOQSHRJO-LODWORMISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112053 SCANS=9619 71.049881 5130.0 73.954353 3116.0 74.530739 2366.0 82.215363 2578.0 85.029213 4922.0 86.924583 2932.0 98.247787 2545.0 99.045052 12733.0 107.050507 6144.0 113.024437 6068.0 118.066177 3814.0 118.65731 2995.0 121.066048 5664.0 125.060791 44888.0 135.082138 3351.0 149.060547 17571.0 151.076019 3299.0 172.076599 5660.0 189.093185 4292.0 198.091766 10654.0 209.475327 2286.0 210.092255 12317.0 212.071014 2591.0 216.102936 3879.0 216.164337 2489.0 241.109955 2573.0 264.138306 19323.0 266.118835 6116.0 268.136353 3418.0 269.106628 25374.0 280.138489 3327.0 282.150177 48131.0 315.146973 4475.0 323.154053 6385.0 332.166473 5589.0 334.144073 3601.0 335.20047 3236.0 360.161407 37272.0 361.218201 34019.0 378.170197 4850.0 379.227203 9628.0 386.210846 3870.0 388.192169 5993.0 406.203766 18599.0 414.20752 23736.0 426.968689 4766.0 432.217926 35305.0 450.22934 38447.0 494.21994 32909.0 755.290283 3296.0 896.503052 3098.0 897.68512 3283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112054 PEPMASS=540.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208187 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)N=C(O)C23OC(=O)OC=CC(C)(O)C1=O INCHI=InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26-,27+,28+/m0/s1 INCHIAUX=LAJXCUNOQSHRJO-LODWORMISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112054 SCANS=9620 84.647331 2932.0 92.376633 3476.0 103.886436 2617.0 118.652443 3777.0 125.060539 3833.0 283.924927 2563.0 301.137756 2798.0 361.218231 3995.0 432.217743 3355.0 450.229797 5473.0 472.208008 5722.0 494.218781 42060.0 540.206238 3384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112055 PEPMASS=204.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-1-phenyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)nc(=O)n1-c1ccccc1 INCHI=InChI=1S/C10H9N3O2/c11-8-6-9(14)12-10(15)13(8)7-4-2-1-3-5-7/h1-6H,11H2,(H,12,14,15) INCHIAUX=OSEUDSKXNZLSRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112055 SCANS=9621 68.013382 43429.0 77.039703 20084.0 84.959923 6148.0 85.039787 105226.0 86.023628 31901.0 92.371384 4267.0 94.065269 59359.0 104.278236 4719.0 108.524307 3460.0 116.049828 3277.0 116.951439 6626.0 118.065002 25730.0 119.060219 198205.0 120.044243 66931.0 126.968193 3300.0 127.027763 5632.0 137.070816 255709.0 138.536804 3178.0 144.044235 749988.0 148.531311 20901.0 157.957214 3327.0 160.03952 20228.0 160.540695 4869.0 161.070786 2908458.0 162.054611 149307.0 169.043839 6223.0 180.954895 16033.0 180.982437 5505.0 187.049423 55764.0 203.067245 3543.0 203.324936 21454.0 204.076492 12716982.0 204.832138 21265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112056 PEPMASS=226.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-1-phenyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)nc(=O)n1-c1ccccc1 INCHI=InChI=1S/C10H9N3O2/c11-8-6-9(14)12-10(15)13(8)7-4-2-1-3-5-7/h1-6H,11H2,(H,12,14,15) INCHIAUX=OSEUDSKXNZLSRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112056 SCANS=9622 66.735252 2054.0 67.184067 1832.0 73.945831 2981.0 100.906181 2170.0 113.022888 2270.0 142.003113 2056.0 157.958206 2576.0 202.972458 2625.0 220.906326 9734.0 226.036682 3906.0 226.058975 56723.0 226.09642 4194.0 226.140686 9851.0 226.159683 9989.0 228.043793 3796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112057 PEPMASS=202.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-1-phenyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)nc(=O)n1-c1ccccc1 INCHI=InChI=1S/C10H9N3O2/c11-8-6-9(14)12-10(15)13(8)7-4-2-1-3-5-7/h1-6H,11H2,(H,12,14,15) INCHIAUX=OSEUDSKXNZLSRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112057 SCANS=9623 68.600838 1909.0 82.398102 1971.0 83.02478 24865.0 104.288818 3224.0 116.928162 4342.0 177.059647 2133.0 190.232391 2027.0 202.061783 7485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112058 PEPMASS=233.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoalantolactone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12 INCHI=InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11?,12-,13?,15+/m0/s1 INCHIAUX=CVUANYCQTOGILD-PQNSMMMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112058 SCANS=9624 55.054821 11537.0 55.11879 2530.0 56.965519 2443.0 67.054527 37448.0 67.057617 2528.0 69.034019 13336.0 69.070282 43124.0 72.364258 2807.0 73.028717 3117.0 79.054382 44617.0 81.070068 289971.0 83.085732 52808.0 91.054207 108371.0 92.365784 4262.0 93.069923 100679.0 95.04969 4175.0 95.085564 333368.0 97.064667 5687.0 97.101051 21392.0 103.054459 3100.0 105.069794 326106.0 107.085373 112877.0 109.064598 17474.0 109.101051 102280.0 109.109482 3529.0 111.043877 3083.0 111.080551 7120.0 117.069603 46248.0 119.048973 36363.0 119.085457 119848.0 119.512978 3332.0 121.065063 22470.0 121.101097 52460.0 123.043694 4818.0 123.080276 14910.0 123.117012 7188.0 125.059647 39431.0 131.085434 228665.0 133.064575 137054.0 133.101074 157322.0 135.043961 6441.0 135.080429 15976.0 135.116699 18744.0 137.05954 148603.0 139.075485 40173.0 141.069839 5612.0 143.085693 18443.0 145.06485 15164.0 145.101028 233809.0 147.079803 26073.0 147.116638 180185.0 148.124435 12925.0 149.059509 23882.0 149.096115 12863.0 151.075226 342599.0 153.090805 13851.0 155.085526 52728.0 156.091751 2847.0 157.101105 49299.0 158.109116 4683.0 159.08049 105096.0 159.116653 473885.0 160.124069 21264.0 161.132324 336265.0 163.075119 55361.0 165.090607 28811.0 168.092957 5609.0 169.10083 60804.0 171.116074 21931.0 173.095978 379350.0 173.131287 35916.0 175.111206 34226.0 177.09079 357578.0 179.106537 3310.0 182.108887 51069.0 185.131805 14290.0 187.110825 33357.0 187.147888 1227454.0 189.163239 36258.0 191.106354 61599.0 194.378448 3047.0 197.132339 226357.0 205.122406 11690.0 205.15834 66436.0 215.142776 993275.0 233.153214 1407693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112059 PEPMASS=215.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoalantolactone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12 INCHI=InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11?,12-,13?,15+/m0/s1 INCHIAUX=CVUANYCQTOGILD-PQNSMMMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112059 SCANS=9625 53.038879 2606.0 55.018291 2782.0 55.05468 4863.0 55.78154 2272.0 56.965229 3016.0 57.070351 3744.0 57.737171 2586.0 59.100201 2463.0 66.737923 2508.0 67.054573 15898.0 69.033852 35836.0 69.07019 18131.0 71.049179 3473.0 72.559196 2612.0 74.096649 11918.0 79.054237 19758.0 81.070107 69466.0 83.04924 5310.0 84.044182 2573.0 84.959846 5443.0 91.054321 21262.0 93.06987 51207.0 95.005577 2508.0 95.049202 10375.0 95.085518 64266.0 97.064667 3573.0 105.06987 189523.0 107.048843 10164.0 107.077728 5206.0 107.085373 76152.0 109.064774 34584.0 109.101067 10591.0 117.069946 24400.0 119.049553 3045.0 119.085457 84790.0 121.064667 40786.0 121.100647 4576.0 123.080353 17752.0 129.06958 14434.0 131.085495 162446.0 133.064865 14728.0 133.101227 53957.0 135.080353 23990.0 137.022293 2392.0 141.069794 20837.0 142.078232 3031.0 143.08519 39743.0 145.065384 20162.0 145.101105 228635.0 146.108612 3396.0 147.080261 19091.0 149.0961 4738.0 154.077194 4307.0 155.085464 152548.0 156.092941 25879.0 157.101059 76944.0 158.108704 4801.0 159.044815 29369.0 159.080444 171123.0 159.116669 154002.0 161.096085 6185.0 161.132401 79792.0 167.085449 14964.0 168.093002 22586.0 169.101089 166921.0 171.116837 40462.0 172.124786 4559.0 173.096054 145149.0 173.132202 70695.0 175.038483 3449.0 176.936859 3432.0 182.108856 124487.0 185.131958 21899.0 186.10437 4371.0 187.075027 16292.0 187.112595 44547.0 187.127853 4474.0 187.14801 401835.0 197.132401 440877.0 200.118607 11102.0 215.07048 99288.0 215.14299 1757900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112060 PEPMASS=374.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-(2-thienyl)thiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidin e-2-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCCC2C(=O)O)sc2nc(-c3cccs3)ccc12 INCHI=InChI=1S/C17H15N3O3S2/c18-13-9-5-6-10(12-4-2-8-24-12)19-15(9)25-14(13)16(21)20-7-1-3-11(20)17(22)23/h2,4-6,8,11H,1,3,7,18H2,(H,22,23)/t11-/m0/s1 INCHIAUX=RZWGMDBJTMOMTK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112060 SCANS=9626 57.672741 3165.0 64.287788 3374.0 70.065407 231788.0 72.081123 5377.0 77.158493 3842.0 82.393944 4687.0 88.714256 3531.0 114.054779 18009.0 116.070702 28768.0 118.645393 4562.0 136.201752 3894.0 203.993408 74022.0 213.04155 4540.0 231.004013 734745.0 233.019272 69898.0 258.998871 12125272.0 260.084381 4384.0 261.015442 6313.0 277.009186 384692.0 322.722412 4762.0 328.058472 4935.0 330.071838 59691.0 346.066315 6147.0 374.061798 2778012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112061 PEPMASS=372.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-(2-thienyl)thiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidin e-2-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCCC2C(=O)O)sc2nc(-c3cccs3)ccc12 INCHI=InChI=1S/C17H15N3O3S2/c18-13-9-5-6-10(12-4-2-8-24-12)19-15(9)25-14(13)16(21)20-7-1-3-11(20)17(22)23/h2,4-6,8,11H,1,3,7,18H2,(H,22,23)/t11-/m0/s1 INCHIAUX=RZWGMDBJTMOMTK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112061 SCANS=9627 51.851021 2421.0 67.899048 2482.0 68.563004 2525.0 72.975327 2737.0 80.931396 2540.0 92.383942 3080.0 104.290688 3044.0 110.061081 95486.0 114.056053 11925.0 136.216476 2963.0 169.918839 3083.0 191.993774 10236.0 209.956879 5863.0 215.994598 12366.0 216.989792 470658.0 228.990402 9966.0 229.997543 41449.0 231.005432 279267.0 233.020538 13209.0 235.926285 29797.0 259.000153 13536.0 269.991913 10782.0 271.037018 10233.0 274.99585 6292.0 283.036072 22455.0 285.053162 4705.0 300.063293 31636.0 311.030487 30245.0 328.058319 1098665.0 354.037476 334719.0 372.047913 943963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112062 PEPMASS=745.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-(2-thienyl)thiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidin e-2-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCCC2C(=O)O)sc2nc(-c3cccs3)ccc12 INCHI=InChI=1S/C17H15N3O3S2/c18-13-9-5-6-10(12-4-2-8-24-12)19-15(9)25-14(13)16(21)20-7-1-3-11(20)17(22)23/h2,4-6,8,11H,1,3,7,18H2,(H,22,23)/t11-/m0/s1 INCHIAUX=RZWGMDBJTMOMTK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112062 SCANS=9628 52.145771 3065.0 60.301128 3337.0 81.267372 4061.0 110.060921 13257.0 118.667137 3428.0 123.923027 3506.0 136.222336 3624.0 138.677704 3308.0 209.511261 7002.0 209.531281 5004.0 216.9897 83533.0 229.997437 5758.0 231.005371 53131.0 328.058289 176446.0 354.036469 55167.0 354.169434 3521.0 372.047913 679094.0 381.290161 3094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112063 PEPMASS=396.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-(2-thienyl)thiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidin e-2-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCCC2C(=O)O)sc2nc(-c3cccs3)ccc12 INCHI=InChI=1S/C17H15N3O3S2/c18-13-9-5-6-10(12-4-2-8-24-12)19-15(9)25-14(13)16(21)20-7-1-3-11(20)17(22)23/h2,4-6,8,11H,1,3,7,18H2,(H,22,23)/t11-/m0/s1 INCHIAUX=RZWGMDBJTMOMTK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112063 SCANS=9629 69.841209 2066.0 118.665627 2516.0 126.769989 2360.0 136.221024 2352.0 138.052338 101278.0 151.427078 2804.0 188.026062 2530.0 219.345322 2440.0 244.547699 2499.0 255.001892 5146.0 298.991943 32983.0 396.043671 285607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112064 PEPMASS=466.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C26H26ClNO5/c1-4-33-26(31)23-14(2)28-19-11-17(15-5-8-18(27)9-6-15)12-21(30)25(19)24(23)16-7-10-20(29)22(13-16)32-3/h5-10,13,17,24,28-29H,4,11-12H2,1-3H3 INCHIAUX=ZBYWPMOVCAPZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112064 SCANS=9630 67.019073 3684.0 83.013672 3979.0 91.018799 14775.0 95.013802 4308.0 104.294617 3144.0 108.021828 30667.0 111.008789 17334.0 123.00898 6765.0 123.045189 52163.0 124.016563 34512.0 139.003189 6052.0 149.048157 12258.0 178.087402 59749.0 181.038132 5154.0 209.759872 2922.0 230.08194 48966.0 242.877136 3475.0 252.058273 3807.0 268.052277 3084.0 270.068512 53636.0 272.052124 4336.0 272.085175 4982.0 284.093475 14685.0 298.109192 3707.0 314.060516 6016.0 327.067444 33182.0 342.089722 137505.0 376.071838 29128.0 377.081665 3628.0 378.090393 149462.0 388.079468 3747.0 390.052704 21627.0 404.069519 11140.0 405.078949 6842.0 415.869263 3313.0 420.09903 18409.0 422.114471 11531.0 436.094147 13789.0 451.118988 6562.0 466.142731 2372925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112065 PEPMASS=468.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C26H26ClNO5/c1-4-33-26(31)23-14(2)28-19-11-17(15-5-8-18(27)9-6-15)12-21(30)25(19)24(23)16-7-10-20(29)22(13-16)32-3/h5-10,13,17,24,28-29H,4,11-12H2,1-3H3 INCHIAUX=ZBYWPMOVCAPZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112065 SCANS=9631 58.927158 3058.0 69.368347 2960.0 73.8218 3287.0 78.014259 3277.0 82.398277 3790.0 92.379707 3408.0 97.554802 2955.0 150.761887 3586.0 155.13295 2453.0 156.378265 3355.0 178.049911 126306.0 204.065018 16202.0 206.080566 6980.0 251.884201 3185.0 271.076111 6212.0 298.061523 28546.0 316.072906 1177853.0 342.455872 4751.0 344.104187 3448272.0 468.144653 13101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112066 PEPMASS=490.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C26H26ClNO5/c1-4-33-26(31)23-14(2)28-19-11-17(15-5-8-18(27)9-6-15)12-21(30)25(19)24(23)16-7-10-20(29)22(13-16)32-3/h5-10,13,17,24,28-29H,4,11-12H2,1-3H3 INCHIAUX=ZBYWPMOVCAPZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112066 SCANS=9632 51.16354 2712.0 66.74118 3933.0 92.377327 4074.0 104.283813 3641.0 193.790039 3039.0 490.138397 3199912.0 508.15152 11840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112067 PEPMASS=512.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C26H26ClNO5/c1-4-33-26(31)23-14(2)28-19-11-17(15-5-8-18(27)9-6-15)12-21(30)25(19)24(23)16-7-10-20(29)22(13-16)32-3/h5-10,13,17,24,28-29H,4,11-12H2,1-3H3 INCHIAUX=ZBYWPMOVCAPZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112067 SCANS=9633 61.054958 2415.0 66.752159 2428.0 68.993187 2502.0 73.964272 3364.0 117.730362 2974.0 136.227829 3525.0 142.028931 2441.0 144.015823 2430.0 171.020355 2795.0 208.077621 9226.0 266.252502 2458.0 268.303711 2714.0 313.103638 2714.0 342.088806 3959.0 378.091248 5130.0 466.143097 131968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112068 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(1E)-2-(2-ethoxynaphthyl)-1-azavinyl]-2-[5-methyl-2-(methylethyl)phenoxy]ac etamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2ccccc2c1C=NN=C(O)COc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H28N2O3/c1-5-29-23-13-11-19-8-6-7-9-21(19)22(23)15-26-27-25(28)16-30-24-14-18(4)10-12-20(24)17(2)3/h6-15,17H,5,16H2,1-4H3,(H,27,28)/b26-15+ INCHIAUX=NFMUFORNZAYQRF-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112068 SCANS=9634 54.950588 2294.0 57.548111 2510.0 60.534309 2686.0 70.065536 3206.0 73.947319 2653.0 85.80307 2628.0 104.279091 2929.0 137.511017 2360.0 182.368668 2968.0 191.057526 12918.0 208.060318 15063.0 221.772903 2677.0 236.091858 12615.0 237.099182 15691.0 250.072021 5133.0 278.102417 6512.0 279.10498 3590.0 310.090851 10242.0 384.079041 4003.0 385.150543 18578.0 398.159058 47662.0 427.198425 2937111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112069 PEPMASS=405.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(1E)-2-(2-ethoxynaphthyl)-1-azavinyl]-2-[5-methyl-2-(methylethyl)phenoxy]ac etamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2ccccc2c1C=NN=C(O)COc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H28N2O3/c1-5-29-23-13-11-19-8-6-7-9-21(19)22(23)15-26-27-25(28)16-30-24-14-18(4)10-12-20(24)17(2)3/h6-15,17H,5,16H2,1-4H3,(H,27,28)/b26-15+ INCHIAUX=NFMUFORNZAYQRF-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112069 SCANS=9635 59.060829 18101.0 71.060654 33569.0 82.390312 2891.0 91.053703 3124.0 99.055107 13665.0 104.275528 4106.0 108.056686 13697.0 109.06456 12597.0 115.053978 24425.0 117.868637 2892.0 121.06469 58223.0 129.069763 6743.0 135.080292 34516.0 143.048767 24299.0 143.085266 16234.0 144.056686 3636.0 146.060181 6598.0 149.059067 21103.0 155.060455 2664.0 157.064529 67480.0 160.076202 4101.0 163.111679 37911.0 164.070847 4128.0 166.06572 4583.0 166.085419 12469.0 168.067963 7154.0 169.051804 22017.0 169.075943 69025.0 170.059662 238137.0 171.067078 11294.0 171.081223 23134.0 172.088638 5619.0 173.095947 14148.0 181.062149 3421.0 181.07634 51597.0 182.073578 25880.0 183.064926 5507.0 183.082108 33295.0 184.075485 18588.0 185.072556 3429.0 185.076294 3753.0 185.095917 41435.0 188.107147 22401.0 189.101883 5557.0 191.08139 29897.0 191.105499 3336.0 194.059372 5989.0 197.058746 46065.0 198.070221 5440.0 198.090302 61856.0 198.106033 3966.0 199.084595 4558.0 200.107239 13087.0 200.951447 6820.0 207.112686 16327.0 211.085724 78432.0 212.106613 18908.0 213.102249 12852.0 215.117584 102480.0 225.091141 17612.0 226.825897 3085.0 227.081238 3957.0 227.089996 5097.0 227.117477 117715.0 231.14798 15277.0 249.159073 11515.0 255.112335 74868.0 256.119507 21636.0 363.16983 68746.0 387.205963 60253.0 405.216522 2025815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112070 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4cccc(O)c4O)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-14-18(33)21(36)23(38)27(42-14)43-25-19(34)15-12(30)5-9(28)6-13(15)41-24(25)10-3-2-4-11(29)17(10)32/h2-6,8,14,16,18,20-23,26-33,35-38H,7H2,1H3/t8-,14+,16-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=ZMDOPLQSOGZPJN-WYHZRQGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112070 SCANS=9636 54.452751 3187.0 66.740837 4182.0 92.375343 5073.0 104.280807 4976.0 107.01355 8583.0 116.274063 3238.0 120.390587 3634.0 121.029213 5630.0 151.003708 121540.0 157.965271 4401.0 163.003616 6427.0 178.998672 99268.0 229.050217 6083.0 243.02948 22088.0 245.045181 3961.0 254.022614 17667.0 255.03006 133845.0 271.025055 257326.0 272.032104 21790.0 273.039581 16139.0 276.937714 3892.0 283.025085 15568.0 299.02124 6824.0 299.329102 3736.0 300.027588 1824825.0 301.035339 689756.0 343.045685 7700.0 609.146667 4767763.0 610.151428 4362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112071 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4cccc(O)c4O)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-14-18(33)21(36)23(38)27(42-14)43-25-19(34)15-12(30)5-9(28)6-13(15)41-24(25)10-3-2-4-11(29)17(10)32/h2-6,8,14,16,18,20-23,26-33,35-38H,7H2,1H3/t8-,14+,16-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=ZMDOPLQSOGZPJN-WYHZRQGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112071 SCANS=9637 57.03392 27127.0 61.028782 5164.0 66.733582 4050.0 69.033821 12625.0 71.049469 250950.0 73.028763 6756.0 75.044167 16573.0 81.033531 4436.0 81.467537 3501.0 83.04921 7212.0 85.028587 408597.0 87.043968 6580.0 93.023659 3286.0 97.028297 20615.0 99.043907 4358.0 100.357529 3248.0 103.038658 3452.0 109.028542 4847.0 111.043877 8401.0 112.763123 3291.0 118.638107 3644.0 127.038628 17886.0 129.054504 163284.0 140.769669 3330.0 145.048813 24908.0 147.065125 68937.0 149.998657 3617.0 236.072418 3534.0 303.049469 3681333.0 314.755096 3620.0 328.487579 3424.0 345.060394 7619.0 392.116547 3713.0 447.089844 4795.0 449.107941 35087.0 465.102264 500317.0 611.159729 129788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112072 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4cccc(O)c4O)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-14-18(33)21(36)23(38)27(42-14)43-25-19(34)15-12(30)5-9(28)6-13(15)41-24(25)10-3-2-4-11(29)17(10)32/h2-6,8,14,16,18,20-23,26-33,35-38H,7H2,1H3/t8-,14+,16-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=ZMDOPLQSOGZPJN-WYHZRQGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112072 SCANS=9638 50.429569 3774.0 63.72747 4063.0 67.370033 3611.0 71.049347 37267.0 74.463432 3880.0 85.028481 42954.0 102.702171 4115.0 129.999649 4252.0 136.870544 4163.0 143.639221 4727.0 167.032059 6885.0 169.046967 9612.0 185.041519 52243.0 221.76329 4625.0 243.083389 17842.0 291.661865 4222.0 323.978424 7030.0 324.023346 372940.0 325.031219 106806.0 331.099365 589839.0 487.085083 62374.0 633.141968 12883149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112073 PEPMASS=1219.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4cccc(O)c4O)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-14-18(33)21(36)23(38)27(42-14)43-25-19(34)15-12(30)5-9(28)6-13(15)41-24(25)10-3-2-4-11(29)17(10)32/h2-6,8,14,16,18,20-23,26-33,35-38H,7H2,1H3/t8-,14+,16-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=ZMDOPLQSOGZPJN-WYHZRQGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112073 SCANS=9639 92.37336 7435.0 105.48687 5939.0 136.203079 8666.0 144.310715 6685.0 145.03183 5767.0 151.003586 34946.0 178.998886 28897.0 255.029968 30960.0 271.02594 50957.0 300.027527 783437.0 301.035309 285958.0 301.074982 7510.0 609.146729 2952689.0 667.963745 7038.0 906.960388 8238.0 974.84668 7192.0 1219.302979 26088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112074 PEPMASS=346.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-3-5-10(23-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=MHXXIVQPTKCUAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112074 SCANS=9640 62.00499 3259.0 66.712936 2934.0 104.049347 7568.0 107.46344 3393.0 109.064613 4697.0 111.578484 4208.0 118.65242 5188.0 121.054863 3263.0 121.064796 14888.0 132.044693 7369.0 133.052475 17818.0 136.075562 152919.0 147.067657 73683.0 149.047195 23460.0 150.054321 5330.0 151.061172 14684.0 157.974579 3309.0 162.054626 13031.0 163.062042 6608.0 164.070389 71551.0 168.02179 4852.0 178.031174 4055.0 181.017563 323356.0 183.033401 3545.0 195.03334 1570163.0 213.043793 20792.0 222.169296 15820.0 223.028122 8698281.0 223.892288 17999.0 236.06015 6309.0 297.065033 5276.0 328.085846 72392.0 329.589417 3483.0 346.096161 680728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112075 PEPMASS=344.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-3-5-10(23-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=MHXXIVQPTKCUAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112075 SCANS=9641 51.82505 2373.0 52.711979 2298.0 57.19635 2132.0 57.221439 2118.0 60.330971 2406.0 69.047211 2058.0 71.258682 2113.0 73.96962 2631.0 118.68438 2584.0 131.267258 2301.0 136.238434 2780.0 138.378677 2630.0 142.100266 2380.0 149.046555 203952.0 152.029129 3492.0 156.090515 2848.0 163.882324 2312.0 165.042175 3561.0 173.077927 2492.0 179.004395 15468.0 180.010818 250453.0 181.018631 90732.0 193.01915 5186.0 194.027695 51947.0 195.034286 57986.0 221.013916 38629.0 255.075699 4654.0 270.099854 28944.0 344.082153 366834.0 346.451324 2934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112076 PEPMASS=368.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-3-5-10(23-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=MHXXIVQPTKCUAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112076 SCANS=9642 66.743279 2871.0 82.395897 2496.0 84.409393 3105.0 88.935059 3017.0 92.376503 3668.0 173.043762 23434.0 185.397156 3728.0 204.007278 150151.0 212.362198 4924.0 213.038528 14186.0 217.015472 7142.0 218.024506 17471.0 245.009857 75391.0 266.98291 3947.0 272.372375 2884.0 368.078156 6487282.0 369.906769 5144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112077 PEPMASS=689.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-3-5-10(23-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=MHXXIVQPTKCUAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112077 SCANS=9643 51.426022 2641.0 57.365681 2656.0 81.762627 3240.0 82.409721 3582.0 92.391762 3236.0 107.568047 2790.0 118.667953 2940.0 118.67746 2913.0 149.047104 16977.0 180.011353 17738.0 181.018951 3845.0 262.843658 2838.0 344.082153 96799.0 365.322144 3244.0 398.137939 3389.0 681.17981 3760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112078 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112078 SCANS=9644 60.854691 2971.0 65.039253 3270.0 65.278442 3468.0 78.03392 2860.0 92.414398 3985.0 108.055634 17857.0 120.044373 746542.0 121.462151 3087.0 136.263992 4146.0 144.692993 3683.0 176.056595 657404.0 188.127594 3514.0 248.778839 3975.0 267.099274 5331.0 269.114319 27400.0 293.78894 4740.0 295.093414 6398366.0 296.407654 5148.0 305.099091 20400.0 313.103699 586374.0 369.158569 3839.0 424.132477 3604.0 442.146729 185354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112079 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112079 SCANS=9645 56.616779 3326.0 57.280621 3180.0 66.584053 2669.0 81.764389 3156.0 85.165894 3203.0 92.050034 14886.0 92.415443 3340.0 102.055977 11853.0 118.702133 3066.0 119.03614 12788.0 128.035431 122945.0 132.033798 6464.0 132.044342 108902.0 133.052689 3684.0 135.056519 40171.0 136.040451 48706.0 139.939529 2985.0 146.046509 43679.0 147.03421 3429.0 147.056244 27997.0 162.042297 60248.0 164.03392 12661.0 174.042587 38694.0 174.956161 7755.0 175.05014 365367.0 175.087189 18590.0 176.058395 41367.0 177.103409 49402.0 177.164673 3176.0 203.082718 45333.0 207.039856 182879.0 220.084747 18483.0 221.093384 121620.0 223.062408 3419.0 224.093765 21069.0 229.184341 3273.0 247.073639 4273.0 250.073273 7919.0 265.084503 22177.0 267.100586 63397.0 268.083954 36576.0 282.135437 6270.0 292.095367 18360.0 293.080017 110013.0 303.846405 6935.0 304.913818 26823.0 308.114655 18066.0 309.103668 3819.0 309.148071 20074.0 309.833038 3735.0 310.106476 25943.0 311.089966 805618.0 326.126099 22985.0 334.144928 27370.0 335.126953 51340.0 336.115601 7219.0 352.153412 18818.0 353.136963 97728.0 354.120758 4885.0 368.111328 4363.0 371.835022 12817.0 378.13205 103896.0 379.120911 5537.0 396.142456 283091.0 397.126801 15914.0 421.812683 19581.0 422.122009 158068.0 423.107483 13188.0 440.132812 4566996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112080 PEPMASS=221.577 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112080 SCANS=9646 51.57008 3166.0 56.049839 10751.0 62.018879 4327.0 72.087662 2785.0 80.147591 2626.0 82.070084 2591.0 82.422142 3244.0 84.044571 641033.0 84.999519 2563.0 85.028526 6376.0 85.04789 12462.0 90.976608 3046.0 102.054893 216949.0 103.058617 4447.0 108.055397 16933.0 120.044319 250381.0 121.047958 12202.0 125.53981 29075.0 130.04982 782580.0 131.052917 19320.0 134.053055 20095.0 134.545151 11465.0 148.050186 2679220.0 148.552185 205218.0 149.044159 2993.0 149.063492 4041.0 152.951431 3643.0 157.055176 15011.0 159.006607 11056.0 161.002289 13894.0 168.563751 5260.0 174.985077 26512.0 176.056519 266644.0 177.062592 15300.0 179.992889 3244.0 180.94519 4033.0 197.974457 3834.0 198.000198 22410.0 198.957062 10595.0 221.004776 22747.0 221.074341 5161.0 221.16098 3275.0 250.072144 14066.0 269.114868 5461.0 295.093201 932263.0 296.097443 68255.0 313.10376 302243.0 314.105865 18628.0 335.78717 3055.0 371.222778 3527.0 454.009308 3044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112081 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112081 SCANS=9647 77.553093 2947.0 82.41301 2671.0 87.22393 2572.0 90.378036 2553.0 92.05024 3931.0 94.476257 2371.0 117.045929 3444.0 128.035126 36148.0 132.043854 28479.0 135.056534 11628.0 136.040024 17046.0 146.045959 15827.0 147.056305 5960.0 162.042236 13468.0 166.646255 2681.0 174.042267 13250.0 175.04953 122350.0 175.08638 3180.0 176.057785 14844.0 177.103149 19993.0 203.082504 15730.0 207.039291 54018.0 221.092957 47583.0 235.926895 5678.0 267.09967 25209.0 268.084045 6351.0 292.09671 5737.0 293.078827 44270.0 297.824158 3181.0 297.893951 2662.0 308.113007 2781.0 309.146027 3693.0 310.10434 5261.0 311.089539 268497.0 326.124664 3952.0 334.141724 11605.0 335.126343 19177.0 352.153046 3826.0 353.137878 31048.0 378.131805 45590.0 396.141968 102790.0 396.197357 4859.0 422.12262 44287.0 440.132141 1661779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112082 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112082 SCANS=9648 84.015717 3365.0 108.055267 14375.0 113.614616 2960.0 120.044243 527237.0 121.57119 2942.0 147.864975 2986.0 159.699402 3213.0 163.524826 3480.0 176.05632 505644.0 211.828842 4446.0 267.098083 6540.0 269.11319 20545.0 295.093048 4540028.0 305.096741 13118.0 313.103363 419324.0 315.63913 3672.0 325.315979 3421.0 442.146454 124540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112083 PEPMASS=221.577 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112083 SCANS=9649 56.0499 11856.0 56.3312 2851.0 66.75032 3014.0 70.559883 2406.0 80.400368 2584.0 84.04454 474774.0 85.047852 12474.0 92.388634 4325.0 99.741402 2775.0 102.054848 188449.0 103.05835 3344.0 104.296677 3352.0 108.055748 16409.0 119.036552 2827.0 120.044243 201874.0 121.626701 3195.0 125.539452 31698.0 130.049728 661167.0 131.05304 15080.0 134.053024 20646.0 134.545105 5654.0 148.050079 2165730.0 148.552124 195591.0 157.055725 12141.0 162.173523 2771.0 163.467712 3153.0 168.564148 11776.0 176.056381 228661.0 177.062653 12798.0 198.977386 5519.0 222.076797 4025.0 232.983337 2670.0 249.017395 2664.0 250.07222 14243.0 269.114075 12028.0 295.093018 834906.0 296.096954 70861.0 313.103394 249645.0 314.107178 27903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112084 PEPMASS=219.563 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:102040" [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112084 SCANS=9650 59.01326 2823.0 77.906487 2896.0 82.029587 9305.0 82.885529 1973.0 85.029114 4431.0 89.145798 2035.0 118.700439 2553.0 122.024307 5138.0 128.035431 11913.0 132.04422 11157.0 135.032593 5404.0 135.056503 3306.0 147.056259 16319.0 154.549454 60876.0 155.041245 169776.0 155.543289 18232.0 174.042389 13945.0 174.544754 2650.0 174.564392 2368.0 175.050064 99628.0 175.08728 14000.0 175.572876 76635.0 176.057175 15451.0 176.075928 3410.0 176.095108 12701.0 177.102875 11553.0 188.56163 2680.0 197.567795 313654.0 198.069321 47770.0 207.039871 53821.0 210.557693 2700.0 219.56282 62526.0 220.063248 10050.0 267.101257 15739.0 269.078247 2324.0 310.105438 9613.0 311.089447 27861.0 312.093811 2528.0 322.10553 29233.0 336.121796 43730.0 337.123138 4861.0 350.137634 16098.0 362.100769 4087.0 378.365906 2363.0 391.324646 2443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112085 PEPMASS=219.563 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:102040" [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112085 SCANS=9651 57.85239 2150.0 73.973053 2278.0 84.137009 2357.0 104.316422 2616.0 107.232033 1982.0 125.202057 2301.0 132.043915 3158.0 147.05571 4401.0 154.549118 32951.0 155.041077 88460.0 155.05513 3190.0 155.542343 4100.0 161.856735 8569.0 163.904678 2255.0 174.041687 4640.0 175.049789 45492.0 175.572464 41900.0 176.057373 4213.0 176.074326 2806.0 176.094711 5295.0 177.103745 2711.0 197.567352 187730.0 198.068283 25674.0 207.038986 19646.0 218.987137 3526.0 219.562317 45017.0 219.845108 23595.0 219.946976 42193.0 220.062653 7945.0 267.098022 9270.0 269.078461 2836.0 310.106293 3142.0 311.089935 16130.0 322.104279 10755.0 336.121674 22254.0 350.135193 8886.0 389.154663 2110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112086 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112086 SCANS=9652 60.854691 2971.0 65.039253 3270.0 65.278442 3468.0 78.03392 2860.0 92.414398 3985.0 108.055634 17857.0 120.044373 746542.0 121.462151 3087.0 136.263992 4146.0 144.692993 3683.0 176.056595 657404.0 188.127594 3514.0 248.778839 3975.0 267.099274 5331.0 269.114319 27400.0 293.78894 4740.0 295.093414 6398366.0 296.407654 5148.0 305.099091 20400.0 313.103699 586374.0 369.158569 3839.0 424.132477 3604.0 442.146729 185354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112087 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112087 SCANS=9653 56.616779 3326.0 57.280621 3180.0 66.584053 2669.0 81.764389 3156.0 85.165894 3203.0 92.050034 14886.0 92.415443 3340.0 102.055977 11853.0 118.702133 3066.0 119.03614 12788.0 128.035431 122945.0 132.033798 6464.0 132.044342 108902.0 133.052689 3684.0 135.056519 40171.0 136.040451 48706.0 139.939529 2985.0 146.046509 43679.0 147.03421 3429.0 147.056244 27997.0 162.042297 60248.0 164.03392 12661.0 174.042587 38694.0 174.956161 7755.0 175.05014 365367.0 175.087189 18590.0 176.058395 41367.0 177.103409 49402.0 177.164673 3176.0 203.082718 45333.0 207.039856 182879.0 220.084747 18483.0 221.093384 121620.0 223.062408 3419.0 224.093765 21069.0 229.184341 3273.0 247.073639 4273.0 250.073273 7919.0 265.084503 22177.0 267.100586 63397.0 268.083954 36576.0 282.135437 6270.0 292.095367 18360.0 293.080017 110013.0 303.846405 6935.0 304.913818 26823.0 308.114655 18066.0 309.103668 3819.0 309.148071 20074.0 309.833038 3735.0 310.106476 25943.0 311.089966 805618.0 326.126099 22985.0 334.144928 27370.0 335.126953 51340.0 336.115601 7219.0 352.153412 18818.0 353.136963 97728.0 354.120758 4885.0 368.111328 4363.0 371.835022 12817.0 378.13205 103896.0 379.120911 5537.0 396.142456 283091.0 397.126801 15914.0 421.812683 19581.0 422.122009 158068.0 423.107483 13188.0 440.132812 4566996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112088 PEPMASS=221.577 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112088 SCANS=9654 51.57008 3166.0 56.049839 10751.0 62.018879 4327.0 72.087662 2785.0 80.147591 2626.0 82.070084 2591.0 82.422142 3244.0 84.044571 641033.0 84.999519 2563.0 85.028526 6376.0 85.04789 12462.0 90.976608 3046.0 102.054893 216949.0 103.058617 4447.0 108.055397 16933.0 120.044319 250381.0 121.047958 12202.0 125.53981 29075.0 130.04982 782580.0 131.052917 19320.0 134.053055 20095.0 134.545151 11465.0 148.050186 2679220.0 148.552185 205218.0 149.044159 2993.0 149.063492 4041.0 152.951431 3643.0 157.055176 15011.0 159.006607 11056.0 161.002289 13894.0 168.563751 5260.0 174.985077 26512.0 176.056519 266644.0 177.062592 15300.0 179.992889 3244.0 180.94519 4033.0 197.974457 3834.0 198.000198 22410.0 198.957062 10595.0 221.004776 22747.0 221.074341 5161.0 221.16098 3275.0 250.072144 14066.0 269.114868 5461.0 295.093201 932263.0 296.097443 68255.0 313.10376 302243.0 314.105865 18628.0 335.78717 3055.0 371.222778 3527.0 454.009308 3044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112089 PEPMASS=221.577 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112089 SCANS=9655 55.617619 9042.0 56.11422 10333.0 73.954353 8938.0 80.765663 9202.0 84.045013 619142.0 84.05069 23402.0 102.055351 225152.0 114.890747 11291.0 120.044579 240756.0 125.53978 60080.0 130.049988 795967.0 131.05307 13687.0 134.54425 12063.0 141.446152 9659.0 148.050323 2737782.0 148.552353 211196.0 163.151245 9726.0 174.98526 14464.0 176.056656 251129.0 177.061157 11810.0 197.999725 16405.0 223.955658 9744.0 238.426193 10040.0 295.093414 1010158.0 296.09903 79529.0 313.103943 304194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112090 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112090 SCANS=9656 54.124371 10488.0 75.913101 12466.0 88.938911 10971.0 92.0504 44991.0 102.056007 15344.0 104.302383 15043.0 119.03643 13760.0 125.409103 11612.0 128.02536 14199.0 128.035492 247430.0 131.038361 12361.0 132.044144 188281.0 135.056442 75723.0 136.040634 101971.0 146.045746 58123.0 147.05687 18238.0 156.954544 10876.0 157.988251 12482.0 162.042099 98893.0 164.034149 11716.0 174.041321 76653.0 175.050079 689532.0 175.086456 18938.0 176.057571 65827.0 177.103409 98128.0 203.083099 83812.0 207.039749 241539.0 220.085571 22984.0 221.093491 273086.0 224.094086 23309.0 228.491379 11060.0 256.624603 14629.0 265.083466 23389.0 267.100189 100295.0 268.083862 70609.0 291.139862 13651.0 292.097656 20436.0 293.079315 212391.0 296.323517 13590.0 308.115906 20300.0 309.147797 22987.0 310.105286 26584.0 311.089966 1591832.0 326.126709 20754.0 334.141602 69562.0 335.127899 81310.0 336.116058 18602.0 352.154907 18295.0 353.137421 219713.0 354.11972 13922.0 371.717072 12299.0 378.132751 241577.0 396.142548 574852.0 397.127258 27397.0 422.121765 331904.0 423.107269 13266.0 440.132507 10441249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112091 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112091 SCANS=9657 63.436691 7400.0 66.134171 7918.0 94.362793 7650.0 100.061707 7845.0 108.05574 8135.0 112.971542 7080.0 114.802628 7352.0 120.044617 691855.0 123.480629 7137.0 136.215363 13506.0 169.975388 8677.0 176.05658 650870.0 182.640259 8565.0 269.113373 19382.0 295.093506 6531970.0 313.103851 607571.0 313.145874 17097.0 333.576569 9728.0 357.584564 8004.0 442.146484 182497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112092 PEPMASS=219.563 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112092 SCANS=9658 59.01326 2823.0 77.906487 2896.0 82.029587 9305.0 82.885529 1973.0 85.029114 4431.0 89.145798 2035.0 118.700439 2553.0 122.024307 5138.0 128.035431 11913.0 132.04422 11157.0 135.032593 5404.0 135.056503 3306.0 147.056259 16319.0 154.549454 60876.0 155.041245 169776.0 155.543289 18232.0 174.042389 13945.0 174.544754 2650.0 174.564392 2368.0 175.050064 99628.0 175.08728 14000.0 175.572876 76635.0 176.057175 15451.0 176.075928 3410.0 176.095108 12701.0 177.102875 11553.0 188.56163 2680.0 197.567795 313654.0 198.069321 47770.0 207.039871 53821.0 210.557693 2700.0 219.56282 62526.0 220.063248 10050.0 267.101257 15739.0 269.078247 2324.0 310.105438 9613.0 311.089447 27861.0 312.093811 2528.0 322.10553 29233.0 336.121796 43730.0 337.123138 4861.0 350.137634 16098.0 362.100769 4087.0 378.365906 2363.0 391.324646 2443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112093 PEPMASS=219.563 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112093 SCANS=9659 50.91317 2002.0 59.013371 4222.0 70.43396 2106.0 82.02948 4286.0 85.029152 3307.0 122.024658 4449.0 128.0354 11531.0 132.043945 14048.0 135.032486 4976.0 147.056229 17162.0 154.548996 65540.0 155.040833 142551.0 155.542603 15058.0 157.990814 2801.0 174.041641 15717.0 174.564758 2710.0 175.049637 86206.0 175.087158 8830.0 175.572571 69273.0 176.057358 17498.0 176.074341 5293.0 176.095581 12193.0 177.102982 10022.0 183.552536 2607.0 188.5616 2693.0 197.567337 285268.0 198.068787 51055.0 207.039291 41668.0 219.562302 69659.0 220.063492 9004.0 251.562332 2736.0 267.100403 14304.0 293.118164 3501.0 306.792877 2322.0 310.107208 13233.0 311.088806 26170.0 312.092712 3158.0 322.105804 27760.0 336.120667 40819.0 350.13739 14930.0 362.100708 4556.0 374.615234 2479.0 421.134979 2229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112094 PEPMASS=380.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-9-5-8(16)3-4-10(9)24-2/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=RDUQABGHNSKAHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112094 SCANS=9660 56.615742 3129.0 63.340012 2890.0 85.545013 3114.0 88.162148 3103.0 89.871803 3345.0 90.493073 3487.0 92.470284 3318.0 117.551811 3172.0 149.045059 6988.0 149.92897 3223.0 150.054596 4857.0 151.062149 24812.0 155.013367 4847.0 157.02832 6520.0 157.985031 4269.0 162.055359 6699.0 163.062317 66074.0 166.00676 3816.0 168.021835 7163.0 170.036606 32501.0 181.017517 422352.0 195.033401 1917143.0 208.005951 4025.0 213.044281 16925.0 223.028198 8471438.0 236.060684 18231.0 362.045502 30328.0 380.05722 655251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112095 PEPMASS=378.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-9-5-8(16)3-4-10(9)24-2/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=RDUQABGHNSKAHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112095 SCANS=9661 57.975399 16590.0 58.393372 3434.0 79.030037 27279.0 98.623337 3194.0 104.302132 4520.0 106.041206 6451.0 134.023544 16314.0 138.013611 6788.0 142.006622 60020.0 147.031448 6265.0 149.046967 1094551.0 151.991119 4416.0 152.028946 34473.0 162.054611 5071.0 164.058304 22154.0 165.042068 31500.0 167.98558 14834.0 169.919373 3310.0 176.989227 22867.0 179.003189 36642.0 179.058289 5059.0 180.011307 1973807.0 181.019058 707534.0 182.001404 19673.0 192.012299 30041.0 193.019104 67499.0 194.001007 4939.0 195.034744 2618204.0 207.034653 5960.0 211.161484 4545.0 212.965729 50864.0 221.013809 111093.0 227.98941 235364.0 235.029022 17062.0 239.940872 4288.0 262.520142 3922.0 267.013428 3896.0 288.030609 6468.0 289.037415 244668.0 304.060791 2899201.0 334.054413 6821.0 335.038544 14167.0 376.555664 3329.0 378.04364 2264374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112096 PEPMASS=402.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-9-5-8(16)3-4-10(9)24-2/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=RDUQABGHNSKAHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112096 SCANS=9662 64.677116 2808.0 92.380013 3608.0 92.385872 4081.0 157.980713 4711.0 163.070206 3472.0 173.043625 21007.0 185.410843 3689.0 204.007431 123851.0 213.03981 4402.0 216.008636 5183.0 217.014938 15467.0 218.02298 133543.0 245.009827 58168.0 245.333374 3789.0 251.986481 5605.0 307.894684 3446.0 387.018066 29508.0 401.527588 26442.0 402.039215 6796421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112097 PEPMASS=757.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-9-5-8(16)3-4-10(9)24-2/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=RDUQABGHNSKAHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112097 SCANS=9663 54.444069 3100.0 56.048531 2924.0 66.757874 3066.0 118.685127 3536.0 136.244492 3918.0 142.508255 3401.0 149.046921 25489.0 150.40329 3804.0 180.011505 39421.0 181.019241 11983.0 195.034546 58578.0 204.317276 3907.0 212.227081 4899.0 304.061401 77196.0 378.043396 247148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112098 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112098 SCANS=9664 60.535591 2356.0 63.624069 2187.0 68.995369 42189.0 72.992828 124110.0 82.396492 2834.0 84.990517 2991.0 86.986237 68659.0 92.993584 25761.0 93.034286 4860.0 104.283607 3568.0 107.05011 3836.0 109.029709 2382.0 111.541496 2276.0 112.985786 325784.0 117.111771 2333.0 119.050346 194748.0 121.029747 21590.0 121.408119 2036.0 127.243332 2532.0 128.013687 2946.0 128.350189 2330.0 134.037537 4071.0 135.045395 354209.0 136.98381 115637.0 136.995605 5191.0 140.472992 2202.0 149.024567 2969.0 152.917618 9033.0 163.040298 747920.0 180.913147 2632.0 180.973694 25390.0 181.050919 725457.0 181.897583 3085.0 212.994064 3899.0 239.229065 2502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112099 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112099 SCANS=9665 50.073681 35385.0 53.213661 42623.0 55.15358 40004.0 67.702332 34346.0 72.992867 2006246.0 93.03479 57468.0 107.05027 56325.0 109.029343 59127.0 112.985619 45619.0 115.804382 36123.0 117.027237 35997.0 119.050453 3511255.0 121.029678 225498.0 134.037598 153642.0 135.045425 6274081.0 163.040375 10980719.0 179.035675 40880.0 181.050934 10610737.0 185.29541 38259.0 185.388519 44601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112100 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)(2-methylpropoxy)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H20N2O2/c1-11(2)10-19-15(18)16-8-7-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,11,17H,7-8,10H2,1-2H3,(H,16,18) INCHIAUX=XYRFMAZHKFPQBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112100 SCANS=9666 50.685249 2609.0 57.07032 48548.0 57.344479 2805.0 117.069702 13650.0 118.0653 5198.0 118.345123 2773.0 130.064972 2817.0 132.080551 144445.0 143.072906 17607.0 144.080658 4571584.0 160.705399 3172.0 161.107101 435255.0 187.086243 136430.0 188.142914 11102.0 195.451355 2602.0 200.142914 89926.0 205.096756 135400.0 217.170319 3846.0 237.907974 5230.0 244.133163 4929.0 261.032654 3460.0 261.130524 5455.0 261.15921 100367.0 261.188934 3960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112101 PEPMASS=283.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)(2-methylpropoxy)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H20N2O2/c1-11(2)10-19-15(18)16-8-7-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,11,17H,7-8,10H2,1-2H3,(H,16,18) INCHIAUX=XYRFMAZHKFPQBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112101 SCANS=9667 54.647511 2698.0 56.923481 2364.0 73.957687 3212.0 82.669762 2235.0 92.38488 2984.0 123.596802 2425.0 257.746429 2516.0 281.913696 2989.0 283.141083 2462219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112102 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHROMONE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccoc2ccccc12 INCHI=InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H INCHIAUX=OTAFHZMPRISVEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112102 SCANS=9668 53.039001 15545.0 60.539761 2568.0 64.927711 4857.0 66.081352 2652.0 77.039192 5040.0 81.033859 2854.0 91.054268 82815.0 91.060654 3034.0 95.049042 11374.0 95.444397 2425.0 97.007477 2549.0 103.054451 21353.0 119.048981 4830.0 123.964188 46918.0 124.014748 62175.0 142.025223 5792.0 143.767609 2922.0 147.043793 5460195.0 158.144547 2885.0 204.308029 2483.0 314.509338 2479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112103 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHROMONE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccoc2ccccc12 INCHI=InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H INCHIAUX=OTAFHZMPRISVEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112103 SCANS=9669 51.023571 11171.0 53.00267 13147.0 53.039108 34366.0 64.927391 4003.0 65.039131 3733.0 68.997414 3449.0 69.524643 3677.0 73.541786 3018.0 77.039238 17242.0 81.033661 15647.0 91.054413 317273.0 92.353821 2903.0 95.049477 38953.0 97.007477 4741.0 102.527161 3468.0 103.054314 80907.0 105.044647 13459.0 119.049438 15500.0 123.964867 27644.0 124.01487 68673.0 130.009842 3104.0 137.011978 18070.0 137.693024 3114.0 142.026199 6264.0 146.583694 5647.0 147.044144 10550735.0 147.508652 5968.0 155.022049 10619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112104 PEPMASS=346.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Bromoadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1nc(Br)n2C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 INCHIAUX=VJUPMOPLUQHMLE-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112104 SCANS=9670 55.01833 12809.0 57.033871 25296.0 61.0289 5164.0 66.989777 2957.0 69.033974 11408.0 69.897598 2923.0 71.013222 4286.0 73.028801 18381.0 85.028816 21153.0 97.028313 4067.0 103.038887 3340.0 115.039017 20034.0 118.644249 3938.0 133.049316 44454.0 135.054596 14524.0 136.203766 3636.0 157.953247 3995.0 185.382446 3542.0 213.160706 5389.0 213.972076 7503837.0 214.790222 5512.0 346.013916 519375.0 346.221802 6417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112105 PEPMASS=390.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-Bromoadenosine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1nc(Br)n2C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 INCHIAUX=VJUPMOPLUQHMLE-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112105 SCANS=9671 53.568069 2674.0 71.86412 2542.0 78.918617 2663.0 83.756042 2523.0 92.388382 3087.0 105.020447 3628.0 149.287872 2990.0 150.789719 2547.0 157.985901 2893.0 169.440384 2569.0 211.957932 1050512.0 282.083557 3909.0 343.999969 368610.0 390.002899 5155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112106 PEPMASS=367.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Bromoadenosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1nc(Br)n2C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 INCHIAUX=VJUPMOPLUQHMLE-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112106 SCANS=9672 58.666401 2655.0 67.531441 2806.0 73.707802 2351.0 78.257553 2405.0 92.378273 2510.0 104.290993 2970.0 120.149323 2735.0 147.174423 2753.0 155.031525 52445.0 220.642563 2904.0 235.953995 256268.0 367.996124 2223287.0 545.691223 2593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112107 PEPMASS=344.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-Bromoadenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1nc(Br)n2C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 INCHIAUX=VJUPMOPLUQHMLE-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112107 SCANS=9673 50.623058 2366.0 59.124821 2639.0 70.81855 2737.0 78.918404 28866.0 92.385391 3515.0 105.020203 11967.0 106.596222 2885.0 184.946457 21748.0 203.836868 2878.0 208.277237 13364.0 211.957565 2644405.0 217.03299 2997.0 217.411606 3464.0 227.463791 2649.0 266.853302 3692.0 343.999847 1342968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112108 PEPMASS=284.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-carbamoyl-2-[(2-nitrophenylthio)amino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16) INCHIAUX=SCYCMFQAMTUOEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112108 SCANS=9674 57.975269 5339.0 62.99316 2602.0 64.690681 2190.0 73.882668 2416.0 77.039917 2364.0 78.034851 12430.0 78.37999 2269.0 90.034851 43149.0 92.380432 2567.0 92.981041 3397.0 104.289597 3573.0 106.029671 39629.0 110.028458 2680.0 114.01989 3599.0 118.657494 3082.0 122.024872 15463.0 153.996933 2160064.0 157.976685 2884.0 217.414459 2679.0 261.713135 2844.0 284.034851 164769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112109 PEPMASS=286.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-carbamoyl-2-[(2-nitrophenylthio)amino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16) INCHIAUX=SCYCMFQAMTUOEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112109 SCANS=9675 51.498001 2417.0 54.034431 25045.0 57.987701 3339.0 59.967018 2633.0 63.563061 2740.0 65.039291 2648.0 65.07618 2379.0 68.049927 5663.0 68.588753 2165.0 69.974953 36091.0 70.028976 17926.0 70.995399 40660.0 71.990723 14903.0 72.044884 3462.0 72.736977 2498.0 78.034187 41565.0 80.049561 2501.0 85.011208 3090.0 87.055527 314743.0 88.039742 4648.0 92.36953 3783.0 96.044693 11839.0 98.006012 595739.0 100.039467 13659.0 106.02874 147518.0 107.060211 5782.0 108.04467 4770.0 109.010773 17138.0 112.021637 5819.0 113.005676 19462.0 116.536629 2750.0 117.04467 11599.0 119.060516 10417.0 124.039421 4706.0 125.005531 3083.0 126.000816 21358.0 131.045105 14421.0 131.060272 3161.0 132.280518 2377.0 133.076157 11406.0 136.021454 19217.0 136.199905 3152.0 137.016739 30792.0 138.000748 94620.0 139.03241 22092.0 140.016403 63428.0 153.995697 794268.0 159.055359 12088.0 161.017288 10747.0 161.070374 4327.0 163.032425 69408.0 163.050003 21202.0 164.001389 3204.0 175.121124 2798.0 177.065811 10454.0 178.048752 2709.0 180.695572 2420.0 189.011734 4641.0 205.006958 3505.0 205.060654 5196.0 206.039734 3834.0 207.022629 4023.0 215.354935 2544.0 227.01149 3448.0 241.017105 46985.0 250.028 10165.0 251.010422 22293.0 286.077209 30228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112110 PEPMASS=308.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-carbamoyl-2-[(2-nitrophenylthio)amino]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16) INCHIAUX=SCYCMFQAMTUOEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112110 SCANS=9676 73.312073 2697.0 81.72493 2287.0 98.005989 4980.0 104.271584 2726.0 109.0373 143017.0 110.020714 3634.0 118.640244 2781.0 130.026001 2936.0 137.032089 9253.0 138.016083 27340.0 153.996994 2913.0 180.102859 2524.0 183.458344 2407.0 193.988297 78377.0 194.006836 4341.0 216.230423 2464.0 219.019791 104728.0 219.043106 5171.0 291.00415 235622.0 298.933472 2972.0 308.030792 1404143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112111 PEPMASS=569.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-carbamoyl-2-[(2-nitrophenylthio)amino]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16) INCHIAUX=SCYCMFQAMTUOEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112111 SCANS=9677 50.65691 2823.0 51.458561 2546.0 64.484497 2552.0 66.740738 3652.0 77.670502 2658.0 82.392677 3161.0 104.280861 3652.0 110.008324 2394.0 153.996872 205773.0 157.963943 3596.0 234.180145 2927.0 284.03476 248388.0 489.407928 3288.0 505.043427 2825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112112 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112112 SCANS=9678 54.576092 49516.0 57.07085 100227.0 57.287991 58024.0 57.675491 48783.0 58.70192 56545.0 59.049999 142458.0 67.054977 217923.0 69.07058 406793.0 70.02951 136930.0 70.491096 50598.0 72.045036 973478.0 73.028923 222916.0 85.06543 746456.0 87.080917 296952.0 90.055557 15115046.0 95.049721 343675.0 98.024109 992943.0 100.039772 277979.0 103.07579 1149747.0 113.060287 121445.0 116.034554 2417690.0 116.043358 111102.0 124.075844 1113564.0 131.070358 83601.0 142.085983 737163.0 152.15976 56060.0 156.102356 112998.0 160.097214 320141.0 166.086243 345678.0 174.11235 594206.0 184.096802 3957331.0 200.382858 58971.0 202.107391 7290153.0 208.108307 75579.0 209.480011 120518.0 220.11792 12147535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112113 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112113 SCANS=9679 59.013409 67705.0 62.749538 55592.0 65.306923 48639.0 71.013458 1931290.0 71.04985 677249.0 73.948669 65805.0 82.390343 46277.0 88.040154 22571678.0 99.044907 308762.0 116.03521 81554.0 116.071358 123307.0 119.020958 52768.0 122.936333 59324.0 124.29248 51434.0 129.055435 111429.0 146.081955 10208107.0 210.116104 101239.0 218.103149 10559195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112114 PEPMASS=242.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112114 SCANS=9680 65.760551 40386.0 66.740173 36864.0 67.132874 34676.0 73.950172 43398.0 74.463127 37450.0 82.199257 38721.0 83.694183 36797.0 92.373108 56378.0 96.755997 38494.0 112.037277 1139020.0 118.649162 40080.0 153.052353 1152478.0 171.062958 61108.0 196.704346 36220.0 224.089035 1081836.0 242.099777 24565360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112115 PEPMASS=437.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112115 SCANS=9681 58.646858 2903.0 66.73909 3273.0 70.262169 3108.0 71.013474 9780.0 82.393044 2849.0 88.040382 170642.0 88.556137 2491.0 96.285156 2359.0 104.07235 2230.0 131.962173 2482.0 140.730545 2684.0 146.082367 70476.0 197.22139 2654.0 218.1035 696161.0 285.849396 2814.0 302.057037 4683.0 353.305542 2700.0 437.214386 3351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112116 PEPMASS=430.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C19H13ClFN5O2S/c20-13-8-11(6-7-14(13)21)24-15(27)9-29-19-25-16-17(22-10-23-18(16)28)26(19)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,24,27)(H,22,23,28) INCHIAUX=PGQVNCKYLKPWIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112116 SCANS=9682 55.47908 3744.0 59.903332 3366.0 61.02644 2882.0 64.995728 3228.0 78.46019 3069.0 78.61718 3684.0 105.759987 3905.0 175.033539 4523.0 198.065994 85900.0 199.073883 38804.0 202.041641 4543.0 206.71904 4173.0 214.901138 3763.0 216.023087 55466.0 224.069519 6768.0 230.038101 791526.0 243.033264 168823.0 248.048355 63042.0 257.048828 2139662.0 285.043671 7022190.0 412.042297 15267.0 430.052856 1324278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112117 PEPMASS=428.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C19H13ClFN5O2S/c20-13-8-11(6-7-14(13)21)24-15(27)9-29-19-25-16-17(22-10-23-18(16)28)26(19)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,24,27)(H,22,23,28) INCHIAUX=PGQVNCKYLKPWIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112117 SCANS=9683 57.76162 2771.0 57.97517 33611.0 65.014053 21367.0 65.998108 20127.0 68.01368 4863.0 92.025307 42557.0 92.380547 2683.0 93.009628 3872.0 104.288589 2895.0 110.939369 2711.0 118.655998 3560.0 122.035606 3558.0 141.045807 239766.0 142.042206 3382.0 173.018295 3384.0 179.974487 3880.0 179.992508 113266.0 182.98912 107474.0 183.044022 3606.0 184.052078 11562.0 187.973999 52983.0 195.963211 11532.0 207.948593 5831.0 207.97142 8988.0 211.062576 661279.0 213.078018 3471.0 214.044342 16306.0 215.969147 536873.0 222.054886 6833.0 227.057236 29895.0 241.019348 19912.0 242.003998 6487.0 242.026779 293261.0 243.034561 362910.0 255.034485 39212.0 257.050262 121474.0 283.029602 99712.0 291.88385 11119.0 354.056305 225641.0 359.872833 6702.0 385.032471 6133.0 428.03891 1709003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112118 PEPMASS=452.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C19H13ClFN5O2S/c20-13-8-11(6-7-14(13)21)24-15(27)9-29-19-25-16-17(22-10-23-18(16)28)26(19)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,24,27)(H,22,23,28) INCHIAUX=PGQVNCKYLKPWIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112118 SCANS=9684 59.93298 3230.0 66.736313 3054.0 73.946648 2871.0 118.247543 2789.0 208.501251 14107.0 235.059219 12627.0 265.014954 30158.0 266.023041 46647.0 271.5625 3928.0 307.025818 11668.0 323.296631 3790.0 449.559692 5059.0 452.034821 6324130.0 454.528839 4401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112119 PEPMASS=857.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C19H13ClFN5O2S/c20-13-8-11(6-7-14(13)21)24-15(27)9-29-19-25-16-17(22-10-23-18(16)28)26(19)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,24,27)(H,22,23,28) INCHIAUX=PGQVNCKYLKPWIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112119 SCANS=9685 66.739883 5038.0 73.951073 3667.0 74.330772 3412.0 86.49765 3318.0 121.772797 4098.0 141.046082 7157.0 179.992035 5742.0 182.989166 5598.0 185.39415 3652.0 190.146744 3782.0 211.062424 57146.0 215.969147 30757.0 239.990128 4050.0 242.02774 19478.0 243.034668 21254.0 354.05719 5237.0 428.038696 286007.0 548.078979 3582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112120 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-methylacetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H13N5O3/c1-11-6(16)4-15-5-12-8-7(15)9(17)14(3)10(18)13(8)2/h5H,4H2,1-3H3,(H,11,16) INCHIAUX=FTFOPGZFHHNAAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112120 SCANS=9686 55.075329 2764.0 72.044647 678423.0 75.191689 2666.0 82.413193 3611.0 84.959641 3837.0 89.397133 2905.0 90.055023 12597.0 92.390968 3503.0 99.055367 4776.0 104.303802 4755.0 110.071083 13228.0 124.050331 13051.0 125.103432 3002.0 130.153091 3384.0 136.050613 5425.0 136.231964 2822.0 137.081375 3911.0 138.065903 3807.0 140.081711 5770.0 150.000198 2989.0 167.092606 21415.0 181.071548 1020786.0 193.071671 126412.0 194.079453 9820.0 195.087219 42614.0 211.08194 292033.0 212.299347 3951.0 213.098694 3954.0 221.06633 210781.0 228.920273 3859.0 234.09787 18794.0 252.108398 5479070.0 267.012146 3495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112121 PEPMASS=274.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-methylacetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H13N5O3/c1-11-6(16)4-15-5-12-8-7(15)9(17)14(3)10(18)13(8)2/h5H,4H2,1-3H3,(H,11,16) INCHIAUX=FTFOPGZFHHNAAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112121 SCANS=9687 62.94545 1998.0 64.329819 2056.0 66.757889 3188.0 71.79039 2425.0 83.484177 2291.0 196.111328 10585.0 206.886902 3932.0 224.897751 2611.0 232.925446 8108.0 250.877121 13507.0 274.09024 713592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112122 PEPMASS=296.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-methylacetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H13N5O3/c1-11-6(16)4-15-5-12-8-7(15)9(17)14(3)10(18)13(8)2/h5H,4H2,1-3H3,(H,11,16) INCHIAUX=FTFOPGZFHHNAAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112122 SCANS=9688 64.216698 2203.0 104.30455 2319.0 118.677719 2599.0 136.051178 2666.0 136.240036 2313.0 180.857208 2118.0 208.657303 2113.0 250.095047 8827.0 256.845215 2606.0 310.220795 2402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112123 PEPMASS=250.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-methylacetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H13N5O3/c1-11-6(16)4-15-5-12-8-7(15)9(17)14(3)10(18)13(8)2/h5H,4H2,1-3H3,(H,11,16) INCHIAUX=FTFOPGZFHHNAAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112123 SCANS=9689 58.972172 1937.0 61.95113 2211.0 85.706779 2055.0 88.46727 2100.0 92.396347 2960.0 104.308723 3207.0 136.051376 110256.0 158.000092 2314.0 162.432693 1973.0 179.057144 66947.0 179.073486 2723.0 193.072723 22566.0 212.81041 3492.0 237.062469 3012.0 250.094803 25792.0 251.934769 2295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112124 PEPMASS=313.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Wedelolactone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 INCHI=InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 INCHIAUX=XQDCKJKKMFWXGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112124 SCANS=9690 53.168301 3718.0 60.546398 3006.0 82.412041 3126.0 89.347031 2708.0 92.392067 3197.0 101.177063 2770.0 104.301514 3215.0 109.98481 2832.0 117.667526 2786.0 129.699402 2881.0 129.807449 2732.0 136.235809 3164.0 149.443054 2875.0 153.747375 3123.0 242.021042 3138.0 269.009247 4989.0 270.014404 25550.0 285.037994 11986.0 297.001221 3601.0 298.011658 2859721.0 313.035156 3726202.0 314.491638 4334.0 364.844147 3480.0 486.30188 3273.0 618.854004 3033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112125 PEPMASS=315.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Wedelolactone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 INCHI=InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 INCHIAUX=XQDCKJKKMFWXGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112125 SCANS=9691 66.737373 3788.0 67.477127 3298.0 98.810219 2765.0 107.649857 3467.0 114.995499 2833.0 125.023369 4776.0 130.374573 2892.0 136.199738 3883.0 161.022995 65916.0 173.059189 5411.0 185.06012 6226.0 187.075424 17240.0 197.059723 5508.0 200.046112 15116.0 203.069672 16014.0 213.05397 14215.0 215.071213 21202.0 225.055176 3919.0 227.033386 3739.0 228.041565 41627.0 231.064606 122632.0 241.048492 12961.0 243.038589 5847.0 243.06488 96853.0 244.033127 4391.0 253.049316 4096.0 256.035767 15573.0 259.028076 3975.0 259.059692 206042.0 269.044006 253219.0 271.060059 88858.0 284.031403 5339.0 287.054565 1203065.0 297.038818 585721.0 298.044312 3160.0 300.024292 22841.0 315.049347 6400433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112126 PEPMASS=627.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Wedelolactone CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 INCHI=InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 INCHIAUX=XQDCKJKKMFWXGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112126 SCANS=9692 55.037151 2471.0 58.39365 2963.0 60.55127 3456.0 66.97879 2885.0 82.41452 4095.0 92.395653 3441.0 104.655983 2980.0 109.501251 3122.0 122.933189 3042.0 194.666412 3061.0 275.707794 3403.0 298.011444 532900.0 313.035095 1324701.0 353.833282 3252.0 384.297638 3048.0 644.908997 3248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112127 PEPMASS=314.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Wedelolactone CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 INCHI=InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 INCHIAUX=XQDCKJKKMFWXGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112127 SCANS=9693 51.597679 2075.0 54.16045 2129.0 73.456123 2007.0 92.367607 2486.0 104.274307 2957.0 126.407806 3140.0 148.137329 2654.0 185.373047 2801.0 243.02832 12302.0 271.022278 5221.0 286.042938 16736.0 290.89798 2958.0 299.017792 95114.0 308.900482 2720.0 314.040863 1270673.0 332.407654 2742.0 349.288849 2291.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112128 PEPMASS=211.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3,4-dimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C11H14O4/c1-4-15-11(12)8-5-6-9(13-2)10(7-8)14-3/h5-7H,4H2,1-3H3 INCHIAUX=AYYNUGSDPRDVCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112128 SCANS=9694 60.448818 3470.0 77.03904 2828.0 77.798698 3844.0 78.046967 4769.0 79.054558 15756.0 81.033813 4609.0 81.070267 4997.0 94.041527 18271.0 95.049217 7083.0 96.056953 6485.0 101.226791 3067.0 101.727417 3484.0 104.343193 3999.0 107.048973 96719.0 108.056763 124134.0 109.027908 6918.0 109.064827 82964.0 111.079987 3387.0 118.715424 3248.0 122.036148 3553.0 123.043823 11663.0 124.05172 1573008.0 125.059303 33396.0 135.080322 17047.0 136.087708 5914.0 138.067261 107574.0 138.078735 5462.0 139.075104 7283127.0 146.527985 14231.0 152.083008 25854.0 155.533234 6385.0 165.054367 838866.0 167.106369 186284.0 168.041214 14564.0 176.0224 34243.0 176.523315 16040.0 182.056259 5893.0 183.06485 3018001.0 185.026657 6826.0 187.529556 7150.0 188.031326 5657.0 211.096024 690748.0 211.96962 5154.0 212.958435 3515.0 224.090973 4954.0 231.401703 3413.0 388.711975 3204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112129 PEPMASS=401.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin -6-yl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O6/c1-10-11(2)19-18(22-16(24)9-29-19)12(3)17(10)23-21(25)13-7-14(26-4)20(28-6)15(8-13)27-5/h7-8H,9H2,1-6H3,(H,22,24)(H,23,25) INCHIAUX=OBCXFGSXYMMSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112129 SCANS=9695 59.050671 2758.0 74.338074 3158.0 80.092903 2652.0 81.070007 2799.0 82.398666 3613.0 83.060677 44076.0 83.219597 2858.0 84.068939 3070.0 89.786713 3101.0 97.076057 13247.0 109.065086 11999.0 119.803352 2490.0 137.059692 6849.0 138.067627 10839.0 139.075851 6279.0 143.005798 310910.0 152.047256 5204.0 154.062332 335534.0 156.041412 4571.0 157.859711 2969.0 162.091141 4281.0 163.100143 4226.0 169.085876 198402.0 190.085953 64949.0 191.08168 6641.0 193.113602 3311.0 194.405273 2710.0 195.065109 1009883.0 200.800552 3448.0 205.097092 95697.0 205.118637 3634.0 216.101624 14067.0 218.069122 3307.0 225.6539 3042.0 233.091934 116118.0 257.128601 18808.0 258.136414 22532.0 366.197235 2569.0 381.136963 3256.0 381.589111 3045.0 396.954712 2559.0 401.175446 2164404.0 596.85614 3213.0 776.836792 3047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112130 PEPMASS=399.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin -6-yl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O6/c1-10-11(2)19-18(22-16(24)9-29-19)12(3)17(10)23-21(25)13-7-14(26-4)20(28-6)15(8-13)27-5/h7-8H,9H2,1-6H3,(H,22,24)(H,23,25) INCHIAUX=OBCXFGSXYMMSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112130 SCANS=9696 54.801731 3519.0 54.866371 2809.0 73.965981 2815.0 78.028839 3006.0 82.41362 4080.0 118.672096 2924.0 129.900299 2935.0 137.02449 3735.0 153.019043 27670.0 153.056473 13674.0 162.252487 3049.0 182.530365 2987.0 188.071671 15197.0 189.06662 48319.0 203.082275 14502.0 204.090225 28394.0 209.088058 4586.0 209.105957 3543.0 229.062134 5930.0 230.069382 5751.0 231.077698 46628.0 236.081879 4224.0 268.097809 6431.0 279.966522 2905.0 284.092224 6734.0 297.089081 3570.0 299.110657 4539.0 308.092529 4794.0 309.088013 36883.0 310.096313 6901.0 312.076202 3869.0 314.128113 5411.0 323.114746 26858.0 324.111725 128180.0 325.119812 18682.0 326.103333 34280.0 327.099152 47770.0 330.138428 3692.0 337.084259 17359.0 338.096313 5802.0 338.139496 35166.0 339.099091 13800.0 339.135254 305893.0 341.116486 43051.0 342.123566 20337.0 351.099213 47120.0 354.086151 87917.0 355.129303 12104.0 356.147095 78156.0 357.146057 256538.0 366.122559 19648.0 368.106476 3780.0 369.108978 339710.0 371.160767 12961.0 381.147491 22245.0 383.123383 20653.0 384.133331 143327.0 399.156525 3967050.0 399.703827 3844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112131 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin -6-yl))carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O6/c1-10-11(2)19-18(22-16(24)9-29-19)12(3)17(10)23-21(25)13-7-14(26-4)20(28-6)15(8-13)27-5/h7-8H,9H2,1-6H3,(H,22,24)(H,23,25) INCHIAUX=OBCXFGSXYMMSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112131 SCANS=9697 51.752739 2494.0 56.158199 2173.0 73.963821 2367.0 79.274963 2430.0 82.413322 2531.0 92.393562 3385.0 110.36042 2364.0 115.245949 2395.0 116.262466 2956.0 123.035072 2750.0 130.887222 2584.0 147.419006 2534.0 148.555603 2812.0 157.924637 2697.0 165.42952 2676.0 170.734619 2418.0 213.080978 2446.0 268.109558 2275.0 298.06662 3465.0 339.134216 9792.0 357.14624 11105.0 369.108704 10770.0 399.155975 175694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112132 PEPMASS=423.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin -6-yl))carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O6/c1-10-11(2)19-18(22-16(24)9-29-19)12(3)17(10)23-21(25)13-7-14(26-4)20(28-6)15(8-13)27-5/h7-8H,9H2,1-6H3,(H,22,24)(H,23,25) INCHIAUX=OBCXFGSXYMMSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112132 SCANS=9698 60.287701 2373.0 60.83617 2708.0 73.954727 2697.0 89.577507 2530.0 104.288948 4157.0 106.857147 2703.0 162.572617 2456.0 220.634888 2575.0 422.34787 2460.0 423.151917 879950.0 441.161743 11036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112133 PEPMASS=291.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(1,3-dioxocyclopenta[3,4-a]benzen-2-ylidene)methyl]phenoxy}acetic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 INCHI=InChI=1S/C18H12O5/c19-16(20)10-23-12-7-5-11(6-8-12)9-15-17(21)13-3-1-2-4-14(13)18(15)22/h1-9H,10H2,(H,19,20) INCHIAUX=AMZAIPJCFMJTPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112133 SCANS=9699 51.568901 2781.0 55.642601 2464.0 61.885929 2553.0 69.244034 2680.0 104.294357 2682.0 126.491531 2748.0 136.219406 2785.0 215.189377 3073.0 220.003159 2551.0 225.093567 2659.0 236.994171 2893.0 249.180496 2631.0 289.778809 4320.0 291.062347 3704358.0 292.352814 2970.0 308.964722 3004.0 309.072937 143463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112134 PEPMASS=517.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-bromo-2-(2-cyano-2,2-diphenylethyl)-5-methoxy-1-methylindole-3-carboxy late CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CC(C#N)(c2ccccc2)c2ccccc2)n(C)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C28H25BrN2O3/c1-4-34-27(32)26-21-15-25(33-3)22(29)16-23(21)31(2)24(26)17-28(18-30,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16H,4,17H2,1-3H3 INCHIAUX=SPHQOXBEMAUMMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112134 SCANS=9700 52.39687 2892.0 54.682449 3287.0 104.299797 4343.0 105.033257 5478.0 148.07547 3598.0 160.074661 4040.0 172.075638 32928.0 195.976273 6118.0 201.019531 3168.0 207.975327 5871.0 212.198196 3448.0 223.970016 41414.0 225.950104 4360.0 235.970154 44085.0 237.98494 7553.0 239.964844 113321.0 241.656784 3112.0 241.944382 27960.0 249.987106 4037.0 250.993408 113298.0 252.00145 309138.0 253.008911 6416.0 253.97998 6696.0 263.964813 107600.0 266.987396 7798.0 267.959534 53257.0 278.988464 1951073.0 279.995544 4533.0 295.99054 47930.0 296.998993 4545.0 310.007111 4071.0 324.021393 23408.0 325.029877 310617.0 392.149658 4110.0 471.069489 2337029.0 516.123596 3735.0 517.110779 155104.0 517.469849 4547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112135 PEPMASS=539.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-bromo-2-(2-cyano-2,2-diphenylethyl)-5-methoxy-1-methylindole-3-carboxy late CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CC(C#N)(c2ccccc2)c2ccccc2)n(C)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C28H25BrN2O3/c1-4-34-27(32)26-21-15-25(33-3)22(29)16-23(21)31(2)24(26)17-28(18-30,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16H,4,17H2,1-3H3 INCHIAUX=SPHQOXBEMAUMMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112135 SCANS=9701 52.609779 2996.0 52.894749 2929.0 59.71962 3722.0 92.383247 3456.0 104.294609 4379.0 172.112061 4695.0 200.07019 19959.0 200.106705 12379.0 214.938187 3403.0 215.070129 223338.0 233.079926 6140.0 238.084763 5702.0 256.096283 16990.0 287.962921 4630.0 292.875671 3313.0 331.990295 14128.0 347.011993 408411.0 348.991119 418964.0 365.021057 30056.0 388.037659 40199.0 539.093384 3799207.0 557.103821 6730.0 559.743286 3542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112136 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Daphnin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2o1 INCHI=InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2 INCHIAUX=HOIXTKAYCMNVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112136 SCANS=9702 58.77787 2549.0 66.741386 2918.0 94.202843 3032.0 99.225883 2338.0 104.285248 2915.0 118.651123 3016.0 122.921593 2501.0 133.029663 5386.0 144.631241 2685.0 149.024475 2611.0 157.448441 2915.0 176.011658 4196.0 177.01915 3248758.0 237.09761 2784.0 292.903564 3292.0 338.863586 4765.0 339.072052 378539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112137 PEPMASS=363.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daphnin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2o1 INCHI=InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2 INCHIAUX=HOIXTKAYCMNVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112137 SCANS=9703 52.495941 2587.0 69.138969 2749.0 72.474838 2843.0 73.94368 3221.0 74.631447 2846.0 85.028229 3289.0 92.908157 2872.0 104.266899 2594.0 104.275291 3381.0 119.430847 2749.0 136.274246 3235.0 185.04184 239633.0 201.015671 1041896.0 208.965744 6839.0 219.026245 19602.0 223.520401 3109.0 242.040726 3311.0 284.928162 3689.0 363.067993 4530551.0 381.079041 33770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112138 PEPMASS=341.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daphnin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2o1 INCHI=InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2 INCHIAUX=HOIXTKAYCMNVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112138 SCANS=9704 61.028641 4202.0 69.033798 16403.0 85.028526 61964.0 87.043739 3717.0 97.028503 26143.0 99.043808 4562.0 104.275589 3517.0 105.033112 4144.0 109.027992 4438.0 117.03302 3373.0 118.647346 3230.0 123.043617 11272.0 127.038673 22079.0 133.02832 57509.0 135.043884 27509.0 145.0495 29715.0 161.023453 4290.0 166.504974 3436.0 178.414825 11685.0 179.033691 6695359.0 179.655258 12095.0 196.956436 3038.0 280.91095 5674.0 340.872681 3629.0 341.084686 55194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112139 PEPMASS=679.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Daphnin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2o1 INCHI=InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2 INCHIAUX=HOIXTKAYCMNVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112139 SCANS=9705 63.636379 3121.0 64.907066 2793.0 70.570396 2886.0 73.958076 3195.0 81.378433 3044.0 112.985779 16700.0 160.305725 3013.0 168.279312 3144.0 177.019272 348781.0 208.106247 7163.0 208.128586 10126.0 230.991791 5662.0 248.961685 5137.0 266.989532 25864.0 303.406799 4772.0 334.970947 3543.0 339.072113 355381.0 361.054199 6063.0 424.250977 3226.0 429.04126 6519.0 447.824005 3268.0 475.039642 4779.0 497.02597 26229.0 543.03656 5270.0 565.014954 6489.0 633.008301 27759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112140 PEPMASS=425.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17BrN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=LCCFVLGMPPDCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112140 SCANS=9706 59.621922 4042.0 90.977097 5297.0 115.054398 4989.0 129.068726 5400.0 130.06514 48661.0 131.073212 24540.0 144.081177 59652.0 154.066101 7251.0 155.072891 10831.0 156.080536 162179.0 157.088547 4229762.0 171.090881 10129.0 172.039597 23285.0 173.025055 24618.0 190.04953 103848.0 191.0336 317881.0 207.975815 4366.0 209.991211 28595.0 216.06514 194956.0 220.983444 37411.0 234.998932 23479.0 235.074203 19367.0 236.006714 20672242.0 236.944168 19098.0 236.97023 6626.0 252.008514 20495.0 288.922028 19300.0 289.296722 5470.0 302.209808 5300.0 344.115662 82334.0 346.13266 49268.0 407.026703 36585.0 408.022522 9177.0 425.048706 6683483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112141 PEPMASS=447.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17BrN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=LCCFVLGMPPDCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112141 SCANS=9707 84.959976 4567.0 89.878639 3064.0 91.506279 2876.0 118.664146 3547.0 172.111801 68309.0 190.53804 3075.0 216.431366 3945.0 228.314056 4094.0 239.009338 3592.0 271.0755 4307.0 286.007202 3750.0 289.041351 85573.0 289.080658 5048.0 307.051697 222680.0 330.066254 23647.0 401.054321 14371.0 418.998596 5409.0 419.063171 142272.0 437.074615 40778.0 442.079407 14105.0 444.595795 6042.0 446.524109 34330.0 447.030273 7594539.0 449.485535 4854.0 460.087585 4757.0 465.067566 27361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112142 PEPMASS=423.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17BrN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=LCCFVLGMPPDCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112142 SCANS=9708 51.333092 3115.0 56.356899 2777.0 66.741737 2762.0 78.918671 21831.0 84.295937 2502.0 96.008911 2987.0 117.034477 258551.0 136.201828 2764.0 144.045212 49311.0 145.029282 235464.0 158.060791 4966.0 161.024582 6530.0 188.035385 11736.0 192.988968 5951.0 202.051163 14538.0 242.986084 13968.0 249.003662 5894.0 266.987762 9414.0 274.983185 12924.0 276.998047 97030.0 278.984894 4210.0 292.982727 29542.0 300.523468 2556.0 313.131683 3708.0 316.983368 26039.0 328.986206 3362.0 354.978668 5348.0 358.975342 10793.0 377.087463 20081.0 379.045563 4374.0 382.97757 12702.0 402.984131 15874.0 406.905487 2738.0 422.985321 64824.0 423.035675 1318423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112143 PEPMASS=469.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17BrN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=LCCFVLGMPPDCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112143 SCANS=9709 59.431461 2553.0 60.448959 2289.0 68.540733 2505.0 84.822662 2415.0 104.284821 2916.0 117.034927 5938.0 123.929764 2416.0 127.036133 2798.0 144.046097 2579.0 145.029663 11972.0 155.821701 2907.0 157.972519 2957.0 208.96402 2762.0 208.983185 9431.0 242.267212 2623.0 266.984894 5658.0 316.984039 5335.0 332.975067 2590.0 343.347565 2402.0 344.980988 2961.0 354.97821 3525.0 371.277496 2477.0 382.974609 5829.0 404.973175 12521.0 422.981445 4087.0 423.034973 86623.0 428.976562 10989.0 448.976715 16897.0 468.978424 65487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112144 PEPMASS=456.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-phenylacetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1 INCHI=InChI=1S/C25H21N3O3/c29-23(27-19-11-5-2-6-12-19)17-28-22-14-8-7-13-20(22)21(15-24(28)30)25(31)26-16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,26,31)(H,27,29) INCHIAUX=RCNBNDFBTBRBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112144 SCANS=9710 52.444191 2347.0 61.22184 2594.0 65.03685 2325.0 73.154022 2369.0 73.959373 2309.0 82.402832 2550.0 92.050346 4591.0 92.385101 2651.0 101.206642 2623.0 104.502869 2400.0 110.061539 2349.0 118.663116 2945.0 119.844093 2261.0 122.586746 2536.0 128.050613 3718.0 132.045013 4713.0 136.214584 2479.0 144.045471 25846.0 158.048187 9225.0 158.061249 21700.0 160.040329 10023.0 176.071869 3745.0 181.239746 2386.0 181.491852 2369.0 184.03981 11432.0 189.613556 2703.0 202.05249 3007.0 247.123596 39999.0 261.103271 5009.0 263.117981 2824.0 277.098236 108784.0 291.114563 11309.0 309.770081 2505.0 317.094543 2801.0 323.104492 16345.0 410.151062 522563.0 456.152802 3568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112145 PEPMASS=410.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-phenylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1 INCHI=InChI=1S/C25H21N3O3/c29-23(27-19-11-5-2-6-12-19)17-28-22-14-8-7-13-20(22)21(15-24(28)30)25(31)26-16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,26,31)(H,27,29) INCHIAUX=RCNBNDFBTBRBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112145 SCANS=9711 56.043289 2778.0 63.48111 2916.0 82.400032 3439.0 92.05043 72265.0 98.024612 4329.0 102.034523 12377.0 104.049988 3768.0 104.287773 4281.0 104.381866 2945.0 115.054787 12315.0 116.050453 45002.0 118.029503 11159.0 128.050446 55298.0 130.06601 60423.0 132.045288 50994.0 134.061035 18761.0 142.030273 22529.0 142.065948 5790.0 143.061356 6532.0 144.045319 237937.0 146.024338 7640.0 148.171188 3184.0 156.045792 3606.0 156.069717 21505.0 157.973907 3176.0 158.048141 45573.0 158.06105 294091.0 160.040237 89077.0 169.076874 7643.0 172.039902 4796.0 176.070801 25793.0 184.023056 4647.0 184.040237 103229.0 186.055283 14543.0 200.036163 3172.0 201.311707 3197.0 202.050568 30464.0 209.315933 5483.0 226.484833 3486.0 231.091034 3993.0 232.098724 4810.0 239.723175 3261.0 245.107925 18262.0 247.123962 372547.0 249.102768 19118.0 259.813477 3269.0 261.102966 73783.0 263.119049 33638.0 270.845917 3117.0 277.098175 1421870.0 291.113617 110389.0 293.092407 17548.0 305.987915 4106.0 308.439484 3602.0 317.092957 93401.0 321.087921 13920.0 323.10376 329210.0 367.143646 11236.0 410.151123 2576453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112146 PEPMASS=412.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-phenylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1 INCHI=InChI=1S/C25H21N3O3/c29-23(27-19-11-5-2-6-12-19)17-28-22-14-8-7-13-20(22)21(15-24(28)30)25(31)26-16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,26,31)(H,27,29) INCHIAUX=RCNBNDFBTBRBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112146 SCANS=9712 52.834202 2447.0 56.108799 2664.0 65.03392 2495.0 73.954933 2422.0 79.989197 3373.0 91.054321 499272.0 108.654846 2549.0 111.720428 3450.0 180.080368 29034.0 199.04985 3262.0 218.096527 65603.0 220.580536 2907.0 225.325287 3141.0 232.074905 4200.0 233.106369 20586.0 261.102814 21889.0 279.111694 24068.0 291.112061 375287.0 319.107056 2021313.0 332.138794 16283.0 344.769928 2686.0 412.164215 12443.0 423.123993 3241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112147 PEPMASS=434.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-phenylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1 INCHI=InChI=1S/C25H21N3O3/c29-23(27-19-11-5-2-6-12-19)17-28-22-14-8-7-13-20(22)21(15-24(28)30)25(31)26-16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,26,31)(H,27,29) INCHIAUX=RCNBNDFBTBRBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112147 SCANS=9713 51.071419 3192.0 64.335732 3555.0 91.054268 36731.0 120.065964 3079.0 124.920959 3276.0 134.041718 4263.0 291.11377 7934.0 319.105835 17719.0 341.089935 6878.0 394.152435 11411.0 414.145905 40564.0 416.138 45625.0 423.153381 36896.0 431.821564 8161.0 434.146729 9431673.0 434.648193 28580.0 436.488281 11874.0 452.158264 17195.0 456.129639 15176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112148 PEPMASS=498.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(ethoxycarbonyl)-1-methyl-2-[(4-methylphenylthio)methyl]indol-5-yl a cetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12 INCHI=InChI=1S/C22H22BrNO4S/c1-5-27-22(26)21-16-10-20(28-14(3)25)17(23)11-18(16)24(4)19(21)12-29-15-8-6-13(2)7-9-15/h6-11H,5,12H2,1-4H3 INCHIAUX=NTBRBRYSWHMBTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112148 SCANS=9714 78.86084 3311.0 87.827583 3733.0 112.209244 3793.0 156.971024 3724.0 161.083206 6199.0 163.062546 82379.0 177.741226 3722.0 185.082428 14114.0 185.120224 36741.0 187.063248 32400.0 187.098572 46886.0 209.08078 23691.0 228.064087 5242.0 229.072662 28313.0 229.108597 19180.0 241.070511 141018.0 242.078476 258389.0 260.975098 25155.0 263.962616 43468.0 275.961731 19408.0 291.956055 18753.0 292.964539 9237.0 302.985504 78961.0 303.993164 8854.0 304.962524 4210.0 318.98114 88013.0 319.019379 6754.0 319.955353 6408.0 320.958374 7867.0 326.08194 16743.0 330.009003 32459.0 330.981171 108474.0 331.018921 4697.0 334.977692 7634.0 336.704803 4670.0 336.993439 8637.0 345.967773 7569.0 346.974762 15260.0 354.114288 22228.0 359.980347 35271.0 362.968109 8089.0 375.007141 1284582.0 396.124054 53146.0 406.984253 3973.0 455.015015 4766.0 495.172394 16842.0 498.034119 13794076.0 500.927368 10436.0 763.114624 5088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112149 PEPMASS=476.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(ethoxycarbonyl)-1-methyl-2-[(4-methylphenylthio)methyl]indol-5-yl a cetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12 INCHI=InChI=1S/C22H22BrNO4S/c1-5-27-22(26)21-16-10-20(28-14(3)25)17(23)11-18(16)24(4)19(21)12-29-15-8-6-13(2)7-9-15/h6-11H,5,12H2,1-4H3 INCHIAUX=NTBRBRYSWHMBTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112149 SCANS=9715 60.001911 2706.0 63.060589 2555.0 82.255814 2827.0 82.398369 2999.0 93.070343 3934.0 137.041946 244002.0 182.340866 3172.0 196.803299 3260.0 211.970261 11611.0 212.962799 2934.0 219.087784 3230.0 233.063126 31350.0 235.063278 4313.0 237.985855 6721.0 238.994476 6294.0 239.964386 4689.0 245.307693 3215.0 264.973145 28384.0 265.980499 56518.0 276.101074 6438.0 281.975647 739101.0 282.981598 11409.0 298.008606 4253.0 307.990417 3333.0 309.082062 17677.0 310.006866 343073.0 311.014984 67907.0 323.986206 45030.0 328.016876 5542.0 352.017365 1456364.0 353.025055 25628.0 355.020233 79253.0 355.12262 36361.0 360.006958 3496.0 375.490723 3219.0 387.999603 89411.0 397.13501 56509.0 402.016235 5724.0 430.01004 302817.0 434.039001 5736.0 476.051605 123723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112150 PEPMASS=474.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(ethoxycarbonyl)-1-methyl-2-[(4-methylphenylthio)methyl]indol-5-yl a cetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12 INCHI=InChI=1S/C22H22BrNO4S/c1-5-27-22(26)21-16-10-20(28-14(3)25)17(23)11-18(16)24(4)19(21)12-29-15-8-6-13(2)7-9-15/h6-11H,5,12H2,1-4H3 INCHIAUX=NTBRBRYSWHMBTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112150 SCANS=9716 51.719479 2399.0 61.39798 2424.0 64.726448 2837.0 68.920761 3026.0 73.960243 3662.0 78.918648 374267.0 82.240173 2665.0 90.845154 2573.0 92.384537 3185.0 94.012619 3068.0 105.888557 2812.0 118.665916 3559.0 126.445229 2494.0 150.248749 2974.0 160.632996 3166.0 277.493958 2640.0 306.060852 5660.0 338.001068 2993.0 348.070709 11414.0 369.954926 16246.0 370.962524 2971.0 384.978149 48898.0 385.98645 22624.0 402.017944 44442.0 412.973541 14982.0 427.996063 71162.0 474.038452 1293767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112151 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[d]1,3-dioxolan-5-ylmethylene)-6,7-dimethoxy-1H-benzo[c]pyran-3-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=Cc1ccc3c(c1)OCO3)C(=O)OC2 INCHI=InChI=1S/C19H16O6/c1-21-16-7-12-9-23-19(20)14(13(12)8-17(16)22-2)5-11-3-4-15-18(6-11)25-10-24-15/h3-8H,9-10H2,1-2H3/b14-5- INCHIAUX=YKRVYSIFSFNYQN-RZNTYIFUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112151 SCANS=9717 57.763741 2532.0 82.397392 3241.0 92.378937 3377.0 118.656273 3035.0 135.044296 3330.0 145.065002 3415.0 145.52066 3183.0 149.059586 16815.0 152.035034 2984.0 155.228455 2647.0 159.044128 17055.0 160.052368 6066.0 175.075058 37349.0 191.069946 21699.0 194.07309 3037.0 205.064362 18371.0 206.073135 12791.0 208.087692 5244.0 209.061127 4080.0 209.095047 19513.0 217.430756 3084.0 219.064972 11622.0 222.067093 17738.0 223.076279 3876.0 223.270905 3328.0 224.082474 11678.0 227.10585 4028.0 233.058716 4995.0 234.06749 12611.0 235.076019 17135.0 236.083038 13524.0 237.090729 272167.0 239.106522 59349.0 250.063202 19224.0 251.069733 46580.0 252.07753 54194.0 263.069061 21100.0 264.077454 11513.0 265.049744 33055.0 265.085052 179586.0 266.093445 238459.0 267.067902 4473.0 267.100647 64405.0 277.050323 26302.0 279.064941 4186.0 280.072723 264617.0 281.080505 17871.0 282.086761 21046.0 295.096222 776660.0 296.102905 32432.0 297.111664 365319.0 307.058807 21912.0 308.0672 55095.0 309.075867 3113.0 313.106262 24035.0 323.091034 1410073.0 336.12384 20942.0 341.101013 293426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112152 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[d]1,3-dioxolan-5-ylmethylene)-6,7-dimethoxy-1H-benzo[c]pyran-3-one CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=Cc1ccc3c(c1)OCO3)C(=O)OC2 INCHI=InChI=1S/C19H16O6/c1-21-16-7-12-9-23-19(20)14(13(12)8-17(16)22-2)5-11-3-4-15-18(6-11)25-10-24-15/h3-8H,9-10H2,1-2H3/b14-5- INCHIAUX=YKRVYSIFSFNYQN-RZNTYIFUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112152 SCANS=9718 54.4058 2706.0 68.952713 2804.0 71.244186 2455.0 94.554207 2859.0 114.361473 3373.0 118.652924 3297.0 145.031219 2973.0 149.05957 43424.0 163.032486 14572.0 179.085724 6693.0 193.083649 11423.0 194.072556 11947.0 205.064468 47753.0 206.072449 46653.0 207.044189 5037.0 207.080368 5391.0 208.088028 3376.0 209.095795 55882.0 209.116821 4433.0 222.067337 67054.0 223.074371 4247.0 224.08168 3878.0 233.058655 13751.0 234.067261 31013.0 235.038788 21687.0 235.075058 41636.0 236.082993 5190.0 237.090714 637557.0 239.106476 5174.0 249.054474 13707.0 250.06221 39505.0 251.070404 27394.0 252.077957 50302.0 253.085312 4425.0 262.061218 5546.0 263.069672 38835.0 264.077484 33067.0 265.049744 127494.0 265.085602 361860.0 267.102325 36698.0 277.049438 73710.0 277.084717 11041.0 278.05722 13038.0 279.065338 14927.0 280.072784 398512.0 294.087433 4551.0 295.096161 897445.0 307.059265 74234.0 308.067413 142870.0 323.091064 1840366.0 326.50943 2856.0 336.122498 78775.0 344.539246 3868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112153 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(O)c1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112153 SCANS=9719 70.940804 56555.0 92.375557 59019.0 93.034554 13609250.0 103.256447 55281.0 108.02169 92043.0 109.029587 125873.0 136.199661 70119.0 136.210693 71919.0 137.024475 2604718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112154 PEPMASS=435.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 INCHIAUX=PVAMXWLZJKTXFW-VQMOFDJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112154 SCANS=9720 73.299301 2167.0 82.414307 2148.0 92.672043 2261.0 102.143181 2331.0 122.559196 2584.0 160.216232 2438.0 174.956253 3314.0 212.297485 2995.0 257.316223 2691.0 267.000031 2686.0 304.914581 13136.0 327.230896 2989.0 345.203644 3033.0 353.211975 78122.0 358.102112 2836.0 371.222687 396919.0 389.233307 152598.0 435.238495 153797.0 512.482117 2839.0 571.640442 3067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112155 PEPMASS=413.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 INCHIAUX=PVAMXWLZJKTXFW-VQMOFDJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112155 SCANS=9721 53.85767 3020.0 58.419189 2752.0 86.464439 3731.0 137.113693 2817.0 140.157791 3060.0 149.020737 47056.0 189.104645 2973.0 351.228363 37578.0 354.067444 3389.0 377.207123 41283.0 395.218719 1283337.0 413.229126 3635484.0 431.239838 290069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112156 PEPMASS=373.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 INCHIAUX=PVAMXWLZJKTXFW-VQMOFDJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112156 SCANS=9722 53.11945 2950.0 55.05452 3489.0 61.69241 3584.0 63.214779 3062.0 67.05455 23545.0 69.033623 6066.0 69.070061 7294.0 76.079582 3027.0 79.054527 22177.0 79.058456 3183.0 81.03347 3950.0 81.070198 66902.0 82.407356 3541.0 83.049026 5324.0 83.08532 6547.0 85.027962 5236.0 85.06488 3012.0 87.646317 2872.0 91.054367 23310.0 93.069962 87884.0 95.048569 7110.0 95.085548 91987.0 96.372612 3731.0 97.064392 7135.0 104.299263 3198.0 105.032639 3218.0 105.063026 3288.0 105.069832 78820.0 106.74173 2843.0 107.048798 4499.0 107.08551 88710.0 109.027893 7336.0 109.064102 17329.0 109.09404 3311.0 109.101196 49801.0 111.044113 3004.0 111.079857 5225.0 112.457237 2795.0 117.069656 29320.0 119.048607 3933.0 119.085419 61122.0 121.064697 29721.0 121.101097 66021.0 123.043182 15060.0 123.07962 20527.0 123.116501 4971.0 125.059387 6862.0 127.038383 16919.0 129.069351 21080.0 129.079422 4166.0 131.085388 68654.0 133.064423 5588.0 133.101028 85090.0 135.079834 18917.0 135.116699 69881.0 137.058899 6677.0 137.095398 4332.0 139.038864 4364.0 139.075317 24635.0 141.054321 3858.0 141.069244 5998.0 143.085464 43487.0 145.101105 93278.0 147.079941 12231.0 147.11676 71285.0 149.059738 3890.0 149.095627 6806.0 149.13208 33250.0 151.075439 12619.0 151.111191 5201.0 153.054138 12761.0 155.0849 29964.0 157.089142 3541.0 157.101227 63401.0 159.080429 7355.0 159.101929 4980.0 159.116653 138396.0 161.095978 15213.0 161.132309 87425.0 163.074997 18703.0 163.111176 32882.0 163.146896 4526.0 165.091049 6358.0 167.084595 4893.0 169.100677 41603.0 171.116714 56852.0 173.095505 13657.0 173.132248 39255.0 175.075378 22509.0 175.111923 6604.0 175.147339 16857.0 177.090683 41461.0 181.100433 24756.0 183.117065 55369.0 185.095688 5643.0 185.132202 95770.0 187.110687 15179.0 187.147964 33543.0 189.090698 26550.0 189.126694 3804.0 189.163116 4067.0 191.105698 13320.0 193.101608 4899.0 195.116547 44583.0 197.094818 3493.0 197.132538 42565.0 199.111526 12878.0 199.147705 53942.0 201.088852 5886.0 201.126572 17872.0 201.163376 17975.0 203.105728 17582.0 203.141953 29014.0 205.121292 5077.0 207.099228 4176.0 207.117676 7495.0 209.132355 48843.0 211.111557 7370.0 211.147354 41443.0 211.195984 5645.0 213.090698 4039.0 213.126541 18469.0 213.163513 35505.0 215.106583 14751.0 215.142441 20836.0 215.179184 61281.0 217.121826 18030.0 217.1586 18533.0 221.131866 14811.0 223.147232 19981.0 225.126694 15336.0 225.162964 15738.0 227.106415 37107.0 227.142746 26063.0 227.180344 3511.0 229.122543 40518.0 229.157425 15543.0 229.194931 15095.0 231.137131 15390.0 231.174652 6567.0 235.148438 31887.0 237.129272 9091.0 237.162888 16876.0 239.143433 3378.0 239.178009 28208.0 241.122345 24880.0 243.137634 21947.0 243.167175 3053.0 249.164032 29127.0 251.150681 4678.0 251.178879 47970.0 253.157623 3995.0 253.193802 23094.0 255.137634 41379.0 255.167587 4591.0 257.153839 7686.0 259.133575 3600.0 263.144592 6236.0 263.180145 12485.0 265.194916 12196.0 267.141022 5277.0 267.173553 25795.0 267.207001 5545.0 269.154419 6666.0 269.188354 4662.0 271.169342 5275.0 271.203979 6398.0 273.148041 21114.0 275.179688 5301.0 277.159821 9519.0 277.194427 43490.0 279.174255 4984.0 281.153168 24461.0 281.187653 7064.0 281.225037 3223.0 285.183716 23581.0 287.165009 6805.0 291.177094 4247.0 291.210022 98702.0 291.244324 5617.0 293.190826 8543.0 293.225464 19191.0 295.167114 11535.0 295.204498 38841.0 297.18692 4421.0 301.194031 18787.0 309.187744 10930.0 309.220673 228360.0 311.199524 16242.0 311.236816 4402.0 313.215363 5963.0 319.20517 108622.0 327.231171 34405.0 337.215515 781247.0 355.226135 990818.0 373.236786 2680760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112157 PEPMASS=425.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 INCHIAUX=PVAMXWLZJKTXFW-VQMOFDJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112157 SCANS=9723 51.003349 2277.0 76.158653 2543.0 82.419319 3310.0 95.003387 2407.0 113.39624 2562.0 122.969383 2744.0 263.078278 2612.0 267.013062 2609.0 275.197632 2527.0 301.391449 2567.0 425.209961 433784.0 443.8367 2949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112158 PEPMASS=487.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-bromo-3,4,5-trimethoxyphenyl)-N-[4-(4-nitrophenyl)phenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c(OC)c1OC INCHI=InChI=1S/C22H19BrN2O6/c1-29-18-12-17(19(23)21(31-3)20(18)30-2)22(26)24-15-8-4-13(5-9-15)14-6-10-16(11-7-14)25(27)28/h4-12H,1-3H3,(H,24,26) INCHIAUX=KLEXNRKNWCUVEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112158 SCANS=9724 52.932449 3224.0 60.53241 4143.0 63.12949 3331.0 66.739616 4561.0 79.054161 4763.0 82.391113 4261.0 102.85672 3577.0 105.355621 3625.0 108.056793 35691.0 124.05172 8514.0 125.059441 4167.0 139.001678 4168.0 139.074966 22000.0 144.275543 4008.0 151.038696 13943.0 152.04628 20308.0 153.054214 103424.0 155.072449 21573.0 168.077728 884134.0 170.943512 5088.0 171.228287 3572.0 181.790726 3722.0 183.067245 24631.0 194.027405 3379.0 195.064774 1549944.0 199.062805 4612.0 199.946716 34403.0 213.06517 437564.0 214.933044 6055.0 214.969284 49181.0 216.948639 95419.0 224.057602 27230.0 228.949265 8150.0 229.956635 178281.0 230.965088 17070.0 231.972336 2784349.0 241.059784 180587.0 241.087311 4116.0 246.995728 1111831.0 261.946075 18315.0 272.974792 1477611.0 288.02301 17122.0 348.024384 4182.0 350.888794 4131.0 407.121979 4548.0 408.131134 83954.0 487.048706 5609387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112159 PEPMASS=485.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-bromo-3,4,5-trimethoxyphenyl)-N-[4-(4-nitrophenyl)phenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c(OC)c1OC INCHI=InChI=1S/C22H19BrN2O6/c1-29-18-12-17(19(23)21(31-3)20(18)30-2)22(26)24-15-8-4-13(5-9-15)14-6-10-16(11-7-14)25(27)28/h4-12H,1-3H3,(H,24,26) INCHIAUX=KLEXNRKNWCUVEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112159 SCANS=9725 74.959969 2959.0 78.918617 1850143.0 82.818901 2899.0 95.013412 3299.0 120.993019 6276.0 206.261902 3350.0 213.067856 5559.0 234.497711 2735.0 239.046112 6946.0 375.061646 6873.0 390.080444 3172.0 454.98877 14237.0 470.010254 22245.0 485.035248 1568756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112160 PEPMASS=521.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-bromo-3,4,5-trimethoxyphenyl)-N-[4-(4-nitrophenyl)phenyl]carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c(OC)c1OC INCHI=InChI=1S/C22H19BrN2O6/c1-29-18-12-17(19(23)21(31-3)20(18)30-2)22(26)24-15-8-4-13(5-9-15)14-6-10-16(11-7-14)25(27)28/h4-12H,1-3H3,(H,24,26) INCHIAUX=KLEXNRKNWCUVEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112160 SCANS=9726 73.961594 3203.0 78.918503 225265.0 92.387909 3308.0 98.832779 3098.0 104.293427 3306.0 112.985443 379415.0 118.667549 4062.0 129.320923 2830.0 140.777863 2969.0 180.972717 80746.0 248.960022 278059.0 302.184509 2855.0 316.905823 5552.0 316.947479 166266.0 384.934723 192250.0 416.974487 33052.0 436.983093 18058.0 452.921082 36755.0 454.986603 4701.0 460.961334 4076.0 470.010498 5030.0 479.669647 3827.0 480.971069 4006.0 485.034821 638104.0 486.193298 3214.0 500.975128 5842.0 521.001953 51960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112161 PEPMASS=165.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-fluorochromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccoc2ccc(F)cc12 INCHI=InChI=1S/C9H5FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H INCHIAUX=WHIGSYZUTMYUAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112161 SCANS=9727 69.070068 2373.0 72.15876 2493.0 74.038094 2648.0 77.344917 2312.0 92.386581 2588.0 101.024406 2179.0 103.195831 2343.0 109.044647 20499.0 123.079193 3394.0 132.548264 2277.0 154.07373 3871.0 165.034454 4185064.0 288.553558 2525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112162 PEPMASS=427.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(4-chlorophenyl)methylthio]-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihy dropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCc3ccc(Cl)cc3)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C21H19ClN4O2S/c1-13-4-3-5-15(10-13)11-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-12-14-6-8-16(22)9-7-14/h3-10H,11-12H2,1-2H3,(H,24,27,28) INCHIAUX=JXKBKZWTQVGIAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112162 SCANS=9728 50.556351 2840.0 51.023602 3512.0 53.03896 3834.0 56.849361 3530.0 79.054443 45504.0 89.038513 7618.0 95.049156 4269.0 103.054062 31802.0 104.287247 3876.0 105.069817 2467453.0 125.015137 2532468.0 133.974716 4523.0 168.987579 5273.0 193.101135 44530.0 194.109222 6408.0 195.851395 3214.0 199.028458 104938.0 205.05246 5548.0 211.028732 21661.0 211.202835 3709.0 229.077454 118091.0 233.04718 4714.0 264.034973 6527.0 269.103058 20868.0 301.074982 6210.0 302.081665 5605.0 315.091064 4891.0 335.036224 101794.0 391.125336 3726.0 408.221191 3272.0 427.098145 4020671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112163 PEPMASS=425.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(4-chlorophenyl)methylthio]-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihy dropurine-2,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCc3ccc(Cl)cc3)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C21H19ClN4O2S/c1-13-4-3-5-15(10-13)11-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-12-14-6-8-16(22)9-7-14/h3-10H,11-12H2,1-2H3,(H,24,27,28) INCHIAUX=JXKBKZWTQVGIAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112163 SCANS=9729 68.995377 11265.0 82.41156 2744.0 92.995529 3395.0 102.990517 2332.0 104.301247 2637.0 118.992104 5398.0 130.992783 4311.0 136.22702 2706.0 150.381912 2402.0 152.131317 2803.0 168.989182 20312.0 180.989487 5831.0 196.005753 3828.0 204.98938 15365.0 209.013611 22699.0 226.593964 3156.0 230.986008 4862.0 242.986481 30911.0 246.980545 3880.0 256.986206 2695.0 258.981476 4470.0 292.985718 3466.0 300.068573 55377.0 308.978668 5689.0 320.012756 3847.0 354.978394 4251.0 358.975067 3257.0 366.103088 3850.0 380.977966 25010.0 384.982239 4656.0 404.976562 146025.0 405.268188 2804.0 424.983582 186064.0 425.08432 572240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112164 PEPMASS=377.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208363 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)CCC(O)(C(C)C)C12 INCHI=InChI=1S/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3/b13-8-/t15-,16+,17+,18-,20?,21+,22+/m0/s1 INCHIAUX=WVPPLOSRTXOZAP-QSLHBQCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112164 SCANS=9730 52.872089 2662.0 55.054661 83930.0 55.508621 3015.0 57.070278 3538.0 59.049629 6907.0 61.894981 2783.0 69.070137 17331.0 71.049454 4377.0 72.829941 2543.0 73.283073 3054.0 79.054314 4364.0 79.299759 2588.0 81.069962 18729.0 83.049316 467697.0 83.085663 17188.0 86.197037 3530.0 91.054489 4758.0 92.36866 3692.0 93.069939 28026.0 95.049133 4295.0 95.085541 31194.0 97.06472 27189.0 104.274269 3522.0 105.069794 109187.0 107.085419 45908.0 109.064629 19842.0 109.10096 15784.0 111.080162 31155.0 115.447884 2724.0 115.601349 2789.0 117.069794 5664.0 118.004936 3190.0 119.048866 6014.0 119.085381 197779.0 121.101051 668881.0 123.080177 19222.0 129.06955 6958.0 131.085297 92961.0 133.100937 71123.0 135.080215 12605.0 135.116867 3751.0 142.077881 23740.0 143.085358 79523.0 144.09314 3922.0 145.100952 100579.0 147.080292 93856.0 147.116486 96832.0 149.095901 12114.0 149.132523 7421.0 151.111893 16512.0 157.100983 583985.0 159.116577 209838.0 161.095978 111134.0 161.131378 30048.0 170.108582 5349.0 171.116516 56869.0 173.132278 95017.0 175.111542 261204.0 175.147446 53392.0 177.12735 34324.0 184.123459 13151.0 187.14769 6578.0 189.129547 9698.0 189.163406 251283.0 189.804321 2937.0 191.142105 4330.0 199.147827 463966.0 201.12648 11789.0 203.106339 3257.0 207.173874 11585.0 213.161926 4509.0 217.158371 1058640.0 219.136887 7227.0 221.153137 16492.0 231.175308 3051.0 235.168625 113381.0 235.192734 5286.0 259.169159 55052.0 277.178894 119513.0 299.199066 11355.0 317.210663 14108.0 359.21994 26318.0 377.231445 707748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112165 PEPMASS=417.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208363 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)CCC(O)(C(C)C)C12 INCHI=InChI=1S/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3/b13-8-/t15-,16+,17+,18-,20?,21+,22+/m0/s1 INCHIAUX=WVPPLOSRTXOZAP-QSLHBQCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112165 SCANS=9731 55.054619 3138.0 61.57613 2684.0 63.305729 2794.0 66.509987 3018.0 76.688828 2844.0 83.010437 5553.0 83.049507 4172.0 93.648987 2515.0 105.069237 3709.0 119.085022 6206.0 122.522148 3209.0 123.041542 5738.0 133.101517 4337.0 142.623901 3054.0 189.90062 2890.0 208.994553 5520.0 209.014084 4315.0 257.150269 13988.0 317.171448 270233.0 417.223877 4619762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112166 PEPMASS=383.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3Cl)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=DZFVHZPGHVKAMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112166 SCANS=9732 55.02145 3190.0 56.26622 3230.0 64.752663 2833.0 65.237137 3608.0 66.046677 2852.0 66.734161 3724.0 75.235291 3191.0 81.873413 3442.0 82.388573 6115.0 89.038773 29764.0 90.046051 3364.0 98.674339 2718.0 98.999733 3890.0 99.922798 3014.0 116.756416 3180.0 125.015129 4227410.0 166.041382 28237.0 170.203476 3680.0 182.559753 3787.0 197.566574 3142.0 202.086548 4131.0 257.048401 137202.0 258.056274 114044.0 271.063324 37947.0 288.217255 3367.0 329.061096 3848.0 347.094971 17618.0 383.07193 5846724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112167 PEPMASS=405.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3Cl)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=DZFVHZPGHVKAMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112167 SCANS=9733 82.394783 3140.0 109.205421 3006.0 119.774063 2668.0 127.012283 4476.0 130.605713 2709.0 279.030609 114315.0 280.03833 174879.0 347.094482 20896.0 364.025604 17083.0 364.078522 2804.0 369.075958 5226.0 404.544128 5774.0 405.053864 2876063.0 419.486084 3348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112168 PEPMASS=381.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3Cl)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=DZFVHZPGHVKAMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112168 SCANS=9734 55.054008 2521.0 57.975281 25035.0 65.014107 3997.0 66.578079 2614.0 70.822922 2405.0 73.958168 3117.0 91.656563 2404.0 92.025543 3361.0 114.833237 2745.0 118.992317 3424.0 136.464188 2885.0 136.547775 2428.0 146.266617 3142.0 155.0616 44796.0 168.989487 5022.0 197.058884 26485.0 198.067566 5118.0 220.428955 2792.0 225.078354 199302.0 228.989761 3341.0 255.034698 60185.0 256.042572 1196201.0 264.90979 2497.0 266.986603 13767.0 294.981537 16101.0 314.986176 3142.0 316.983521 4195.0 332.981232 3499.0 340.984436 12551.0 360.974426 26127.0 380.97818 146912.0 381.05835 267651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112169 PEPMASS=454.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO5/c1-16-23(25(29)32-14-13-30-2)19-15-21(28)17-7-3-4-8-18(17)24(19)27(16)11-12-31-22-10-6-5-9-20(22)26/h3-10,15,28H,11-14H2,1-2H3 INCHIAUX=DVZGCNPIYQTPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112169 SCANS=9735 66.739807 3140.0 71.676788 3003.0 76.468712 3070.0 84.146019 2941.0 91.054024 12602.0 100.776466 3035.0 119.048538 4678.0 120.056923 5753.0 127.030472 7710.0 155.025452 106767.0 208.075027 12176.0 208.627533 3381.0 211.089233 3661.0 222.054321 7831.0 222.092087 29512.0 223.062302 257081.0 223.098679 63702.0 224.070007 106213.0 236.069992 123286.0 238.085693 3688.0 250.085648 803312.0 251.093231 72883.0 304.803284 3541.0 378.088043 6225153.0 379.991913 5062.0 380.086182 24489.0 422.11615 6525.0 448.216919 3192.0 454.137299 191651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112170 PEPMASS=476.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO5/c1-16-23(25(29)32-14-13-30-2)19-15-21(28)17-7-3-4-8-18(17)24(19)27(16)11-12-31-22-10-6-5-9-20(22)26/h3-10,15,28H,11-14H2,1-2H3 INCHIAUX=DVZGCNPIYQTPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112170 SCANS=9736 57.84774 2785.0 60.08683 2937.0 65.617264 2511.0 70.61113 2582.0 92.375793 3125.0 99.621269 2878.0 106.968338 2953.0 125.036034 3081.0 136.209564 4802.0 179.069839 6780.0 225.257278 2912.0 231.455627 2749.0 385.063019 3227.0 476.122711 3513905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112171 PEPMASS=452.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO5/c1-16-23(25(29)32-14-13-30-2)19-15-21(28)17-7-3-4-8-18(17)24(19)27(16)11-12-31-22-10-6-5-9-20(22)26/h3-10,15,28H,11-14H2,1-2H3 INCHIAUX=DVZGCNPIYQTPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112171 SCANS=9737 66.755623 2573.0 73.962418 2248.0 92.390358 3933.0 104.300056 2301.0 118.671494 3526.0 126.995537 169735.0 194.060242 4598.0 195.068466 4671.0 238.05069 14690.0 239.058411 11273.0 266.080841 12325.0 297.100525 681246.0 298.110901 3333.0 310.815125 2516.0 324.124268 46062.0 398.761475 2536.0 451.979736 16100.0 452.127197 719958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112172 PEPMASS=498.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO5/c1-16-23(25(29)32-14-13-30-2)19-15-21(28)17-7-3-4-8-18(17)24(19)27(16)11-12-31-22-10-6-5-9-20(22)26/h3-10,15,28H,11-14H2,1-2H3 INCHIAUX=DVZGCNPIYQTPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112172 SCANS=9738 114.889954 2582.0 126.995262 2881.0 132.027191 2607.0 143.527008 2374.0 297.100616 33284.0 452.126801 87051.0 460.063599 40496.0 462.059845 53073.0 498.038422 5551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112173 PEPMASS=493.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylthioe thyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCSc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3S/c1-18-23(17-26(31)29-14-15-34-22-6-4-3-5-7-22)24-16-21(33-2)12-13-25(24)30(18)27(32)19-8-10-20(28)11-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=FCRUDPDBXUYKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112173 SCANS=9739 50.64632 3042.0 51.02346 4264.0 58.99543 19247.0 64.58828 2853.0 68.592178 3146.0 72.670792 3098.0 86.999817 27005.0 90.976768 19355.0 103.054222 3702.0 104.307861 5132.0 108.566673 3777.0 109.010529 156593.0 135.026093 183083.0 137.04187 1503549.0 138.994385 2469149.0 154.068375 43018.0 161.698944 3188.0 173.686783 3427.0 174.091049 182505.0 196.077988 3664.0 202.086227 6189.0 207.231415 3491.0 208.336655 19001.0 220.934723 15995.0 235.099243 4228.0 245.127167 5740.0 270.067444 53862.0 288.921661 38464.0 292.055908 12906.0 296.047729 3578.0 297.054199 5221.0 303.205994 7413.0 312.077698 927983.0 330.179199 3941.0 337.133514 3882.0 340.072937 61515.0 356.909973 5186.0 383.114746 120234.0 383.166748 6495.0 424.895844 6085.0 451.124084 5038.0 475.122833 102333.0 493.13385 1957504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112174 PEPMASS=515.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylthioe thyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCSc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3S/c1-18-23(17-26(31)29-14-15-34-22-6-4-3-5-7-22)24-16-21(33-2)12-13-25(24)30(18)27(32)19-8-10-20(28)11-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=FCRUDPDBXUYKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112174 SCANS=9740 56.185299 3008.0 66.760681 3036.0 67.858742 3161.0 70.911797 3119.0 77.859131 3238.0 188.398117 3332.0 195.723663 3250.0 500.088989 3557.0 515.115906 5769452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112175 PEPMASS=537.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylthioe thyl)acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCSc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3S/c1-18-23(17-26(31)29-14-15-34-22-6-4-3-5-7-22)24-16-21(33-2)12-13-25(24)30(18)27(32)19-8-10-20(28)11-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=FCRUDPDBXUYKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112175 SCANS=9741 50.683949 2393.0 66.767601 2413.0 77.277 2790.0 79.12043 2446.0 109.011597 81006.0 112.985207 5184.0 141.912094 2522.0 154.990417 35522.0 185.455338 2589.0 191.107788 2426.0 281.312866 2799.0 353.132568 65624.0 491.121887 33351.0 529.458252 2561.0 536.978455 5140.0 537.126709 17341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112176 PEPMASS=527.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylthioe thyl)acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCSc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3S/c1-18-23(17-26(31)29-14-15-34-22-6-4-3-5-7-22)24-16-21(33-2)12-13-25(24)30(18)27(32)19-8-10-20(28)11-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=FCRUDPDBXUYKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112176 SCANS=9742 60.003029 2326.0 67.596443 2264.0 92.412682 3859.0 119.339333 2455.0 158.031067 2751.0 203.185211 2778.0 205.544876 2522.0 526.987061 11406.0 527.098206 47073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112177 PEPMASS=255.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PURPURIN CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 INCHI=InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H INCHIAUX=BBNQQADTFFCFGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112177 SCANS=9743 52.348289 2482.0 52.676491 2249.0 59.806919 2268.0 76.78112 2122.0 89.681633 2287.0 92.377563 2497.0 94.972794 2504.0 124.984047 4619.0 129.563629 2142.0 158.951294 27184.0 165.737061 2239.0 183.045288 4233.0 186.929199 4929.0 216.92215 10617.0 218.917938 4681.0 227.035141 75513.0 234.933426 10130.0 236.929321 4049.0 247.165741 2348.0 254.907257 15253.0 254.939728 35489.0 255.030136 1034978.0 255.235092 2701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112178 PEPMASS=257.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=PURPURIN CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 INCHI=InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H INCHIAUX=BBNQQADTFFCFGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112178 SCANS=9744 52.33149 2541.0 61.132389 2771.0 68.997459 38174.0 72.533386 3092.0 84.959488 3443.0 92.359444 2893.0 96.895912 2672.0 104.26339 2743.0 159.043625 23878.0 161.059509 37456.0 187.038757 274780.0 194.77597 3104.0 211.038757 4557.0 215.033798 33343.0 222.488281 3310.0 229.049423 272480.0 239.033997 5323.0 255.985046 4164.0 257.044098 5609812.0 258.112213 3989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112179 PEPMASS=420.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-5-[(4-piperidylphenyl)methylene]-1,3-dihy dropyrimidine-2,4,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2ccc(N3CCCCC3)cc2)C(=O)N1c1ccc2c(c1)OCO2 INCHI=InChI=1S/C23H21N3O5/c27-21-18(12-15-4-6-16(7-5-15)25-10-2-1-3-11-25)22(28)26(23(29)24-21)17-8-9-19-20(13-17)31-14-30-19/h4-9,12-13H,1-3,10-11,14H2,(H,24,27,29)/b18-12+ INCHIAUX=OEQTWVMRQCTMBL-LDADJPATSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112179 SCANS=9745 66.736069 3067.0 69.070183 25539.0 92.366661 3123.0 105.202888 2722.0 134.023224 3939.0 162.018295 24634.0 163.02562 5524.0 171.054886 11141.0 172.03894 3908.0 172.111938 3762.0 189.065445 16207.0 201.065796 29235.0 214.122406 20663.0 215.044861 16537.0 215.117325 5518.0 218.0448 6401.0 227.044388 14111.0 239.116226 22576.0 240.100891 5062.0 257.12854 18099.0 258.110901 6573.0 283.107178 45322.0 293.088409 4874.0 309.085907 25245.0 321.086151 12425.0 352.092743 16868.0 359.139191 3902.0 364.091644 239725.0 364.800781 3366.0 377.099792 5218.0 377.148041 51231.0 420.154022 3474104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112180 PEPMASS=377.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(2,3-dihydroxypropylthio)-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihydro purine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCC(O)CO)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C17H20N4O4S/c1-10-4-3-5-11(6-10)7-21-13-14(20(2)16(25)19-15(13)24)18-17(21)26-9-12(23)8-22/h3-6,12,22-23H,7-9H2,1-2H3,(H,19,24,25) INCHIAUX=MECHKYLMRXSALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112180 SCANS=9746 50.516022 2544.0 53.039181 4938.0 66.736687 2931.0 70.160027 3147.0 72.384682 2608.0 79.054703 39359.0 79.059914 2916.0 79.061577 2423.0 83.723846 3124.0 92.368156 3142.0 103.054314 19387.0 105.069962 2889547.0 153.744156 2667.0 172.192795 3001.0 199.028732 5696.0 241.427597 2812.0 254.799026 3329.0 301.075531 46518.0 357.237762 2892.0 377.127441 1855331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112181 PEPMASS=375.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(2,3-dihydroxypropylthio)-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihydro purine-2,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCC(O)CO)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C17H20N4O4S/c1-10-4-3-5-11(6-10)7-21-13-14(20(2)16(25)19-15(13)24)18-17(21)26-9-12(23)8-22/h3-6,12,22-23H,7-9H2,1-2H3,(H,19,24,25) INCHIAUX=MECHKYLMRXSALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112181 SCANS=9747 57.975281 15409.0 65.863777 2665.0 66.678001 2328.0 68.137253 2097.0 73.961723 3860.0 74.272423 2323.0 74.921783 2299.0 81.267731 2472.0 83.402061 2237.0 103.242119 2351.0 104.294312 3055.0 135.142761 2448.0 180.029251 21243.0 182.002899 3607.0 194.99823 5305.0 196.007431 4301.0 209.014191 81968.0 215.481628 2348.0 285.099518 55831.0 299.061615 4269.0 300.068878 76157.0 301.076935 14556.0 315.255249 3002.0 353.383392 2629.0 375.113617 231429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112182 PEPMASS=421.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(2,3-dihydroxypropylthio)-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihydro purine-2,6-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCC(O)CO)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C17H20N4O4S/c1-10-4-3-5-11(6-10)7-21-13-14(20(2)16(25)19-15(13)24)18-17(21)26-9-12(23)8-22/h3-6,12,22-23H,7-9H2,1-2H3,(H,19,24,25) INCHIAUX=MECHKYLMRXSALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112182 SCANS=9748 53.182289 1950.0 66.744698 2316.0 82.65564 2803.0 92.422691 2403.0 111.128029 2257.0 121.941063 2214.0 130.077194 2260.0 136.217728 2717.0 148.956787 11132.0 157.977249 3418.0 174.956345 2598.0 180.029495 2737.0 186.603836 2305.0 190.927414 3098.0 209.014557 13717.0 259.00235 2299.0 263.780182 2679.0 280.870361 3301.0 285.099854 9858.0 292.982544 3106.0 300.06897 12278.0 301.077057 3328.0 334.195679 2392.0 352.853394 13000.0 375.113403 58089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112183 PEPMASS=426.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(3,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(9-3-4-11(20)12(21)5-9)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FFIYJDUOKQDRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112183 SCANS=9749 60.134769 3211.0 67.018097 16668.0 80.245377 3585.0 82.398666 4177.0 83.01313 5511.0 124.015572 3639.0 136.210449 4933.0 158.976089 28353.0 172.955795 23765.0 195.025681 4258.0 196.99054 7226.0 214.966858 4242.0 218.0121 42224.0 220.023636 3699.0 224.986801 29324.0 225.050522 4143.0 230.0569 31832.0 233.042175 5565.0 238.033264 24590.0 252.981628 72065.0 253.046555 34437.0 253.988525 39004.0 259.040894 26493.0 260.046631 25166.0 263.011078 4903.0 264.019684 7407.0 268.058746 14631.0 270.994293 5551.0 279.050751 4941.0 280.053375 17738.0 280.976166 43434.0 281.043335 5600.0 281.982605 6584.0 288.017731 29496.0 294.01236 15579.0 294.067719 4661.0 294.991547 92847.0 295.056946 22533.0 295.093262 3957.0 296.055817 20573.0 298.074646 7107.0 298.987061 1280858.0 299.049683 491698.0 299.994751 298593.0 300.05838 73834.0 306.038757 4761.0 317.049347 4874.0 319.988708 16155.0 320.048462 4236.0 322.002502 50886.0 322.068787 19548.0 322.986176 41419.0 324.050964 3948.0 326.045685 14141.0 330.016144 23480.0 331.395233 4033.0 336.046753 5826.0 336.990234 24994.0 337.055725 26516.0 337.998932 20483.0 338.063995 3910.0 338.981964 170830.0 339.044922 28553.0 340.013519 223772.0 340.078979 116910.0 344.056519 8541.0 346.051788 31464.0 346.975281 6771.0 347.982086 23384.0 348.043365 13992.0 364.061127 6903.0 364.985382 119782.0 365.050232 167202.0 365.992859 1084745.0 366.057587 742363.0 366.97641 27197.0 367.041443 8393.0 381.030334 38816.0 381.079926 5346.0 382.61908 3865.0 382.995789 61161.0 383.060883 130362.0 384.003113 445008.0 384.067902 219921.0 384.930054 4188.0 426.049744 3789302.0 426.115479 2745174.0 428.397522 4399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112184 PEPMASS=424.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(3,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(9-3-4-11(20)12(21)5-9)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FFIYJDUOKQDRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112184 SCANS=9750 65.998123 1451249.0 82.407097 3964.0 83.013588 14980.0 84.008957 14039.0 84.990257 6319.0 85.029289 13522.0 92.385933 3128.0 99.008942 25491.0 110.634918 3131.0 125.68589 4853.0 126.056099 4294655.0 126.427567 4493.0 127.03978 5524.0 128.708344 2745.0 141.019424 508629.0 147.941101 3435.0 185.415665 3803.0 206.813721 3450.0 209.988785 17376.0 224.987549 5564.0 233.9888 5118.0 235.966949 24903.0 256.9776 15584.0 263.963806 17171.0 265.978546 7060.0 268.977783 13485.0 277.978577 6624.0 280.965851 19848.0 289.977814 4307.0 291.993225 6382.0 295.989746 6898.0 296.024536 74736.0 296.972717 68825.0 305.973785 3360.0 319.988556 30908.0 324.019409 12912.0 335.982483 13050.0 340.310272 3850.0 350.035339 11381.0 363.978668 153084.0 397.025604 19160.0 406.025696 19340.0 424.036072 564415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112185 PEPMASS=470.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(3,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(9-3-4-11(20)12(21)5-9)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FFIYJDUOKQDRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112185 SCANS=9751 55.221951 2430.0 56.289108 2938.0 61.987869 4491.0 65.998093 49231.0 69.795532 2550.0 73.959137 2582.0 104.293747 2659.0 126.055923 135860.0 129.976074 11076.0 141.019547 21786.0 363.979248 3999.0 409.709229 2984.0 424.036346 68889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112186 PEPMASS=424.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c1 INCHI=InChI=1S/C20H17N5O2S2/c1-28-15-9-5-6-13(10-15)23-16(26)11-29-20-24-17-18(21-12-22-19(17)27)25(20)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=ODAKZGUDEWEQQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112186 SCANS=9752 72.103073 2943.0 75.135391 3117.0 77.797478 2894.0 84.358887 3502.0 85.029839 2932.0 85.182579 2845.0 92.47657 3253.0 133.052628 3366.0 153.21637 3352.0 157.960312 3689.0 163.04512 3958.0 198.066116 34051.0 199.07399 23214.0 216.022202 26348.0 230.037949 362912.0 243.033325 92266.0 248.047546 32684.0 257.048676 1141594.0 285.043518 4065726.0 406.078247 7157.0 424.088684 423314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112187 PEPMASS=422.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c1 INCHI=InChI=1S/C20H17N5O2S2/c1-28-15-9-5-6-13(10-15)23-16(26)11-29-20-24-17-18(21-12-22-19(17)27)25(20)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=ODAKZGUDEWEQQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112187 SCANS=9753 66.672112 2196.0 69.578781 2125.0 72.726227 2124.0 73.957283 2515.0 79.061821 2316.0 92.025261 5572.0 92.381538 2631.0 108.882393 2375.0 117.268242 2626.0 136.216827 2775.0 141.045807 43691.0 184.016144 3450.0 194.98201 15964.0 209.914093 5228.0 210.005417 38103.0 211.062622 168790.0 233.507156 2613.0 242.026703 51594.0 243.035416 26804.0 255.036728 4572.0 257.049988 16700.0 283.029846 14572.0 286.274475 2974.0 317.396271 2784.0 333.070557 4149.0 348.093262 14463.0 353.914612 2632.0 422.075226 296644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112188 PEPMASS=446.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c1 INCHI=InChI=1S/C20H17N5O2S2/c1-28-15-9-5-6-13(10-15)23-16(26)11-29-20-24-17-18(21-12-22-19(17)27)25(20)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=ODAKZGUDEWEQQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112188 SCANS=9754 80.616768 3120.0 82.391273 2974.0 104.274567 3913.0 118.185448 4032.0 118.640587 3117.0 126.977493 3757.0 162.229019 3183.0 235.058426 58319.0 265.014648 91716.0 266.02298 132692.0 267.031738 3325.0 275.053589 17903.0 279.031586 8059.0 307.025787 71886.0 328.304901 3681.0 402.803955 3296.0 431.044342 42531.0 443.58728 3858.0 443.65271 7588.0 445.56015 27721.0 446.070648 8964220.0 448.508453 7243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112189 PEPMASS=845.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c1 INCHI=InChI=1S/C20H17N5O2S2/c1-28-15-9-5-6-13(10-15)23-16(26)11-29-20-24-17-18(21-12-22-19(17)27)25(20)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=ODAKZGUDEWEQQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112189 SCANS=9755 87.183403 3304.0 130.906052 3110.0 194.982162 6035.0 211.062607 32348.0 231.742569 3488.0 242.027527 6127.0 255.444489 3269.0 422.075348 144036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112190 PEPMASS=254.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(???methyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(O)=NN)cc1OC INCHI=InChI=1S/C11H15N3O4/c1-17-8-4-3-7(5-9(8)18-2)11(16)13-6-10(15)14-12/h3-5H,6,12H2,1-2H3,(H,13,16)(H,14,15) INCHIAUX=LKQWCGBEIQYYQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112190 SCANS=9756 72.090408 2285.0 79.053909 3568.0 85.268349 2781.0 87.607643 2401.0 104.261269 3093.0 118.813179 2733.0 122.036217 3643.0 126.030907 4722.0 133.035156 2626.0 155.070282 11079.0 165.054611 3051156.0 171.608261 3045.0 185.353363 2960.0 194.081543 2777.0 197.092422 12484.0 222.075928 756540.0 254.112793 6194.0 269.304382 2429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112191 PEPMASS=276.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(???methyl)carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(O)=NN)cc1OC INCHI=InChI=1S/C11H15N3O4/c1-17-8-4-3-7(5-9(8)18-2)11(16)13-6-10(15)14-12/h3-5H,6,12H2,1-2H3,(H,13,16)(H,14,15) INCHIAUX=LKQWCGBEIQYYQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112191 SCANS=9757 77.579514 2594.0 91.447678 2354.0 100.020653 2704.0 117.526268 2511.0 120.203033 2482.0 166.889923 2729.0 168.078094 2680.0 208.882751 32613.0 216.06282 34537.0 226.893753 32215.0 242.183105 2761.0 252.872711 89155.0 258.084259 12071.0 275.887878 15312.0 276.095093 2075777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112192 PEPMASS=252.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(???methyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(O)=NN)cc1OC INCHI=InChI=1S/C11H15N3O4/c1-17-8-4-3-7(5-9(8)18-2)11(16)13-6-10(15)14-12/h3-5H,6,12H2,1-2H3,(H,13,16)(H,14,15) INCHIAUX=LKQWCGBEIQYYQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112192 SCANS=9758 64.372322 2170.0 71.024727 24112.0 87.167023 2475.0 97.00396 9009.0 103.920677 2382.0 104.27874 2221.0 114.031174 2360.0 122.844566 2202.0 123.045143 10023.0 163.171341 2354.0 170.603378 2140.0 178.051407 10024.0 180.066391 32091.0 186.09552 2242.0 205.038177 11825.0 220.060226 3424.0 221.0569 78900.0 236.080475 65134.0 252.099121 287448.0 268.803467 2253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112193 PEPMASS=298.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(???methyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(O)=NN)cc1OC INCHI=InChI=1S/C11H15N3O4/c1-17-8-4-3-7(5-9(8)18-2)11(16)13-6-10(15)14-12/h3-5H,6,12H2,1-2H3,(H,13,16)(H,14,15) INCHIAUX=LKQWCGBEIQYYQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112193 SCANS=9759 50.732529 2276.0 54.256779 2162.0 57.85725 2731.0 71.024887 10225.0 73.948036 2343.0 87.925377 2484.0 92.907654 2575.0 97.003853 2785.0 103.920288 4383.0 104.276466 3275.0 125.28331 2654.0 179.936859 4592.0 180.066818 14677.0 185.922043 2937.0 190.379974 2251.0 205.037704 2788.0 221.056808 40040.0 236.080429 19444.0 247.293701 2940.0 252.099045 428382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112194 PEPMASS=161.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tryptamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112194 SCANS=9760 64.645416 41504.0 73.450867 38081.0 78.555687 42727.0 82.401703 48624.0 117.070343 172022.0 132.080688 62555.0 136.187347 51196.0 143.073471 59918.0 144.080856 35908172.0 159.685165 44768.0 161.106796 180684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112195 PEPMASS=338.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[d]1,3-dioxolan-5-ylmethylene)-3-(3-methoxypropyl)-2-thioxo-1,3-thi azolidin-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S INCHI=InChI=1S/C15H15NO4S2/c1-18-6-2-5-16-14(17)13(22-15(16)21)8-10-3-4-11-12(7-10)20-9-19-11/h3-4,7-8H,2,5-6,9H2,1H3/b13-8- INCHIAUX=BYHPDKLBLKZUTB-JYRVWZFOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112195 SCANS=9761 59.336369 2156.0 61.324242 2589.0 100.021606 11102.0 118.64048 2746.0 136.198654 3315.0 141.824783 2218.0 149.006271 3652.0 172.075516 4325.0 173.022522 9555.0 177.000061 3064.0 178.007828 22612.0 179.015732 10255.0 191.016098 23102.0 210.50592 3360.0 210.6595 2252.0 219.011063 21069.0 220.629059 2287.0 220.971832 12967.0 248.967117 12850.0 249.997238 2788.0 277.994385 102854.0 278.029266 17324.0 306.024719 1249258.0 338.051056 34572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112196 PEPMASS=177.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cotinine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CCC1c1cccnc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112196 SCANS=9762 51.701962 3501.0 55.93047 3172.0 55.93491 5260.0 56.965099 3393.0 61.01112 23555.0 70.065422 16179.0 70.942009 11811.0 72.937393 7578.0 76.998543 5641.0 79.021439 13417.0 80.049721 1690724.0 86.00367 25037.0 87.001923 4529.0 87.944603 21740.0 88.952477 16273.0 88.96888 4203.0 90.483101 4316.0 90.947617 13509.0 92.365936 3597.0 94.064743 4371.0 97.994537 13181.0 98.060013 766359.0 98.975166 18947.0 98.984673 3112.0 98.992554 13862.0 99.488197 23843.0 100.485779 12616.0 104.269493 3583.0 105.954964 8241.0 106.065269 6631.0 106.999863 242741.0 107.501404 39020.0 107.997551 185259.0 108.493111 66233.0 108.994957 7466.0 109.491371 66792.0 116.00518 537860.0 116.506393 87617.0 116.947113 7631.0 116.986641 17845.0 117.002907 473158.0 117.505051 13177.0 118.065071 51931.0 118.49707 4236.0 118.641579 3913.0 119.072746 4910.0 120.081467 31054.0 123.96611 7334.0 125.010551 48028.0 125.51226 6929.0 126.008034 43453.0 127.513077 15521.0 128.511398 7014.0 128.950668 16241.0 129.489334 6431.0 130.487991 6724.0 132.96077 15676.0 132.994614 5531.0 134.996841 6103.0 135.945007 5917.0 137.001694 17483.0 137.502533 6293.0 137.999603 68299.0 139.492554 27422.0 146.007355 25477.0 146.059967 286364.0 146.508102 13899.0 146.961182 14977.0 147.00499 54287.0 148.075928 7245.0 148.955551 29239.0 148.988846 4009.0 149.011292 7311.0 149.070999 56585.0 149.106232 3204.0 150.970703 13335.0 153.956223 4058.0 159.0914 19016.0 166.966827 6877.0 176.49498 4688.0 176.981537 122981.0 177.102158 13912042.0 177.712631 4271.0 185.946747 4709.0 194.989807 25848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112197 PEPMASS=177.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cotinine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CCC1c1cccnc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112197 SCANS=9763 51.904541 3926.0 55.934872 25110.0 56.965199 5124.0 60.541458 4511.0 63.537689 3871.0 70.065453 26156.0 70.958397 7277.0 73.954437 4038.0 80.049683 2372251.0 88.968437 19813.0 90.947403 6071.0 91.384972 4435.0 92.380623 4143.0 98.059959 1034873.0 106.065201 16419.0 118.065048 65702.0 119.07267 4726.0 120.081161 37886.0 125.960403 8348.0 128.950485 90163.0 135.944992 28597.0 146.059891 363385.0 146.961197 59033.0 147.991791 4614.0 148.075897 8141.0 149.011337 33744.0 149.071106 67458.0 153.955734 18694.0 158.971329 5917.0 159.09137 17521.0 160.076111 7902.0 167.022598 6437.0 174.984528 5869.0 176.495224 6335.0 176.980927 282915.0 177.10199 19119010.0 177.712021 8613.0 194.990555 79388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112198 PEPMASS=199.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cotinine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CCC1c1cccnc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112198 SCANS=9764 61.010979 13133.0 63.00695 2843.0 70.477188 2006.0 73.939407 2965.0 74.096741 57545.0 75.945686 3595.0 79.021378 3455.0 84.959801 32300.0 89.939667 3278.0 90.947647 2651.0 90.969681 2159.0 91.940269 10017.0 92.947639 3118.0 93.955917 3468.0 96.396889 1972.0 100.075569 20352.0 102.969673 2304.0 104.269073 3111.0 107.971283 10113.0 122.94091 3134.0 125.961197 3519.0 136.952377 3207.0 152.951416 53907.0 154.96582 11279.0 156.946014 8828.0 157.010574 3793.0 159.0065 57524.0 162.973724 23189.0 170.962418 21678.0 175.984833 2615.0 180.943222 13285.0 180.9841 43204.0 185.94873 4664.0 198.955353 21062.0 198.995697 3305.0 199.083801 58209.0 199.180084 30789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112199 PEPMASS=199.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cotinine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CCC1c1cccnc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112199 SCANS=9765 58.520481 1914.0 63.69191 2010.0 73.258163 1958.0 74.092247 3317.0 74.096718 73134.0 79.007423 1974.0 100.075493 20617.0 145.744797 1909.0 153.980072 3218.0 174.984772 5065.0 175.960358 2467.0 175.985428 15497.0 198.977951 2643.0 199.000671 8307.0 199.061234 5653.0 199.083817 97313.0 199.180344 41203.0 215.490601 1911.0 217.095367 2370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112200 PEPMASS=331.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-[(9-methyl-6-oxohydropurin-8-ylthio)methyl]benzaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14N4O3S/c1-19-13-12(14(21)17-8-16-13)18-15(19)23-7-10-5-9(6-20)3-4-11(10)22-2/h3-6,8H,7H2,1-2H3,(H,16,17,21) INCHIAUX=RDISCFKPWSUFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112200 SCANS=9766 53.03899 4912.0 53.506859 2563.0 65.038933 17462.0 67.05452 12365.0 77.038887 5463.0 79.700043 3408.0 81.033234 2683.0 91.054298 255761.0 93.069923 251174.0 95.048882 5513.0 98.983994 10857.0 99.033989 2768.0 106.041199 15497.0 109.064537 22273.0 119.049149 133089.0 119.058929 6958.0 121.064697 117486.0 124.051353 4475.0 134.036011 17688.0 135.043076 4562.0 137.059662 68231.0 147.054977 37070.0 149.059586 3731740.0 152.046661 26873.0 168.070847 3064.0 176.989746 3771.0 195.033035 11024.0 331.085175 1187768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112201 PEPMASS=353.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-[(9-methyl-6-oxohydropurin-8-ylthio)methyl]benzaldehyde CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14N4O3S/c1-19-13-12(14(21)17-8-16-13)18-15(19)23-7-10-5-9(6-20)3-4-11(10)22-2/h3-6,8H,7H2,1-2H3,(H,16,17,21) INCHIAUX=RDISCFKPWSUFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112201 SCANS=9767 52.49559 2483.0 55.194099 2693.0 59.008259 2648.0 60.534481 2756.0 65.711502 2558.0 128.220108 3233.0 149.05954 14814.0 153.234024 3191.0 204.007355 678220.0 222.016983 3926.0 224.676483 3030.0 235.827209 3309.0 338.04425 3020.0 353.067078 4800186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112202 PEPMASS=329.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-[(9-methyl-6-oxohydropurin-8-ylthio)methyl]benzaldehyde CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14N4O3S/c1-19-13-12(14(21)17-8-16-13)18-15(19)23-7-10-5-9(6-20)3-4-11(10)22-2/h3-6,8H,7H2,1-2H3,(H,16,17,21) INCHIAUX=RDISCFKPWSUFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112202 SCANS=9768 58.583839 2594.0 59.46249 2480.0 60.260281 2692.0 66.758347 2954.0 67.003571 2326.0 90.933357 5159.0 96.363831 2270.0 101.494133 2350.0 103.092682 2105.0 116.536537 2343.0 134.953873 2304.0 149.047119 23521.0 158.008652 3548.0 168.447006 2430.0 179.003494 16465.0 180.011292 1011269.0 192.928223 3817.0 195.034134 12806.0 254.039185 2354.0 297.044159 4122.0 329.071442 234099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112203 PEPMASS=607.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Diosmin, Barosmin, Diosmetin-7-O-rutinoside CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24+,25-,26-,27?,28?/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-ZZARZHEHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112203 SCANS=9769 71.317291 3493.0 73.948143 4514.0 82.211014 4148.0 133.078781 4429.0 136.199173 4266.0 138.480133 4173.0 157.962387 4656.0 166.788223 4512.0 255.029724 8001.0 283.024536 7015.0 283.059204 5424.0 284.032623 3075991.0 297.041077 23156.0 297.704315 7204.0 299.056061 8433888.0 300.059204 8893.0 300.417145 5555.0 341.067657 24729.0 367.492676 5180.0 523.662476 4522.0 592.146118 4755.0 603.253906 4082.0 607.167358 4404100.0 608.170105 8997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112204 PEPMASS=609.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Diosmin, Barosmin, Diosmetin-7-O-rutinoside CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24+,25-,26-,27?,28?/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-ZZARZHEHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112204 SCANS=9770 50.771999 3653.0 57.033798 21048.0 58.97094 3451.0 71.049477 188067.0 73.938393 3493.0 75.044296 8080.0 85.02858 234882.0 87.04422 4025.0 104.26593 4143.0 111.044144 3748.0 113.763474 3637.0 129.054581 61466.0 147.064758 7693.0 286.017181 5023.0 286.046509 181263.0 301.070221 6119164.0 343.081116 5036.0 421.112976 4070.0 447.126495 17324.0 463.122925 2807202.0 609.180664 1773804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112205 PEPMASS=631.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Diosmin, Barosmin, Diosmetin-7-O-rutinoside CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24+,25-,26-,27?,28?/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-ZZARZHEHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112205 SCANS=9771 85.15686 3688.0 92.352341 4241.0 208.964432 8384.0 217.647812 4076.0 225.682526 3807.0 243.082367 4160.0 267.318512 4038.0 281.282898 4039.0 301.069824 7302.0 323.052002 175468.0 331.099731 119788.0 448.818329 4127.0 485.106018 9329.0 616.135864 8879.0 619.342834 4487.0 627.063599 8235.0 631.162842 9918072.0 635.302917 14469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112206 PEPMASS=1215.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Diosmin, Barosmin, Diosmetin-7-O-rutinoside CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24+,25-,26-,27?,28?/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-ZZARZHEHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112206 SCANS=9772 103.535881 7400.0 118.932953 6761.0 195.726318 6943.0 239.041885 8274.0 284.032562 1660585.0 297.041718 11025.0 299.05603 4654484.0 300.06015 9661.0 313.651306 9900.0 341.066345 10816.0 607.167419 6677326.0 608.170593 39305.0 996.643311 9117.0 1215.345947 12932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112207 PEPMASS=428.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-4-fluorophenyl)ace tamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H21ClFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-14-9-10-18(24)17(23)11-14/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=YLVXSIGALZJXNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112207 SCANS=9773 51.303429 2859.0 60.551071 3243.0 70.323677 2749.0 82.418694 2809.0 86.917809 2820.0 92.397346 3612.0 104.311188 3668.0 128.050354 209163.0 131.038177 5369.0 142.065948 24001.0 144.001816 144178.0 144.045135 11802.0 146.061035 4481.0 156.045502 27939.0 157.052979 127320.0 158.024429 17658.0 158.060654 4307.0 169.983093 3480.0 172.040329 22726.0 174.055435 21224.0 176.03624 6072.0 184.040054 293880.0 185.048248 14854.0 201.103714 11610.0 213.139374 6240.0 214.124893 6357.0 215.118652 22352.0 225.103378 13417.0 229.13446 105021.0 230.278915 3194.0 231.114258 3465.0 243.113586 251001.0 257.129242 156377.0 259.108337 54736.0 262.997986 3315.0 283.108521 161159.0 291.882965 16022.0 340.921234 2934.0 343.985138 3679.0 350.939941 3040.0 357.079346 5210.0 359.871735 6967.0 428.118286 2250018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112208 PEPMASS=430.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-4-fluorophenyl)ace tamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H21ClFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-14-9-10-18(24)17(23)11-14/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=YLVXSIGALZJXNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112208 SCANS=9774 54.33107 2646.0 70.0653 4550.0 72.044418 3874.0 73.959778 2563.0 86.096863 28774.0 88.271729 2578.0 92.387177 2659.0 93.502296 2527.0 100.076157 34468.0 130.064743 5218.0 132.729111 2772.0 157.052216 6733.0 158.059845 17721.0 158.095993 25955.0 184.099442 43317.0 185.106384 4596.0 186.054459 17670.0 213.138199 12508.0 216.089554 31821.0 229.095673 4016.0 229.132629 13607.0 245.128372 169860.0 257.128265 702557.0 275.137482 3286.0 285.123199 2152862.0 298.153625 22241.0 430.106506 2947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112209 PEPMASS=452.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-4-fluorophenyl)ace tamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H21ClFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-14-9-10-18(24)17(23)11-14/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=YLVXSIGALZJXNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112209 SCANS=9775 92.375687 4236.0 141.884445 3021.0 145.977493 2960.0 210.175293 6429.0 381.039734 36480.0 408.108704 15482.0 431.113007 4047.0 434.108154 3574.0 452.114441 6190014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112210 PEPMASS=474.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-4-fluorophenyl)ace tamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H21ClFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-14-9-10-18(24)17(23)11-14/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=YLVXSIGALZJXNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112210 SCANS=9776 60.62775 2330.0 66.789398 2616.0 73.973648 3076.0 89.228729 2340.0 118.680832 3441.0 118.689217 2716.0 128.843384 2362.0 152.511002 2776.0 156.420959 2376.0 167.132782 2510.0 209.312027 5629.0 428.118988 38957.0 473.182007 2507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112211 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-5-4-6-16(11-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-9-7-14(2)8-10-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=RRPJTNQHTGZZHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112211 SCANS=9777 60.144402 2871.0 89.548607 3325.0 122.13298 3248.0 133.541504 3405.0 196.787231 3389.0 212.08136 51092.0 213.089294 23727.0 216.0569 3327.0 230.038193 43623.0 238.084335 5877.0 244.053467 476353.0 257.048859 132568.0 262.064209 36788.0 271.064362 1606102.0 299.059235 5815466.0 343.711151 3821.0 346.596161 3605.0 402.137085 13777.0 420.14798 636286.0 426.583038 3692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112212 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-5-4-6-16(11-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-9-7-14(2)8-10-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=RRPJTNQHTGZZHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112212 SCANS=9778 51.681068 2827.0 57.97514 34569.0 60.53706 5051.0 65.014168 54847.0 65.998199 41911.0 68.013924 6976.0 92.019379 6329.0 92.025391 94882.0 93.009338 12087.0 104.284782 4011.0 131.061539 4454.0 141.067215 21394.0 145.077713 3316.0 155.061523 638114.0 158.061081 224196.0 158.07608 6890.0 182.071716 11577.0 192.049103 147416.0 197.059128 16011.0 197.12973 6825.0 198.067688 23052.0 214.948715 5035.0 225.078323 2428088.0 228.060837 6859.0 236.070023 6564.0 238.085632 3659.0 241.072739 29860.0 255.034607 39763.0 256.04248 803307.0 257.050354 275074.0 257.081635 6392.0 264.065094 6286.0 269.050476 66849.0 271.065948 150496.0 297.04538 147778.0 297.083893 5629.0 312.157928 14309.0 344.15155 167646.0 375.132263 4759.0 376.604431 3734.0 418.134674 3219585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112213 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-5-4-6-16(11-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-9-7-14(2)8-10-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=RRPJTNQHTGZZHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112213 SCANS=9779 65.492157 3184.0 66.736908 2821.0 68.327972 3010.0 73.953796 3183.0 83.509132 3192.0 92.370361 2933.0 249.073532 42896.0 260.465454 2827.0 271.106903 17075.0 279.030518 102743.0 280.002747 5091.0 280.038239 115702.0 283.005615 4319.0 289.069916 15530.0 293.046295 11904.0 321.040375 72824.0 356.230927 3373.0 381.485168 3809.0 427.108002 4196.0 442.129913 5403302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112214 PEPMASS=407.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-(4-chlorophenyl)(2-hydrobenzotriazol-5-yl)] carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H15ClN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27) INCHIAUX=IRIKOFVOCRZPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112214 SCANS=9780 124.733223 2861.0 163.038864 1206859.0 167.213547 2622.0 195.064316 6202.0 210.09314 4661.0 251.144348 2542.0 382.283142 3156.0 407.089844 786595.0 473.408844 2776.0 558.38031 2786.0 775.991455 2995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112215 PEPMASS=405.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-(4-chlorophenyl)(2-hydrobenzotriazol-5-yl)] carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H15ClN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27) INCHIAUX=IRIKOFVOCRZPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112215 SCANS=9781 59.739029 2553.0 69.034027 3134.0 71.436478 2624.0 76.580292 2411.0 79.018478 2702.0 95.013649 3054.0 98.744476 2412.0 104.282043 3785.0 105.021927 62365.0 107.013931 42685.0 123.008377 5231.0 125.025009 3540.0 157.963715 2529.0 159.031998 2874.0 182.181534 3129.0 200.881729 2944.0 268.86911 4318.0 316.820099 2450.0 332.048004 3883.0 333.054657 4150.0 349.048645 4494.0 375.06604 5223.0 377.045288 69378.0 405.076416 1011164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112216 PEPMASS=429.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-(4-chlorophenyl)(2-hydrobenzotriazol-5-yl)] carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H15ClN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27) INCHIAUX=IRIKOFVOCRZPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112216 SCANS=9782 51.287739 2381.0 55.98983 2313.0 60.744881 2189.0 61.277081 2243.0 68.785507 2624.0 92.360657 3170.0 100.075493 13133.0 108.392853 2594.0 136.188095 2377.0 145.556442 2340.0 300.61438 3160.0 303.184113 4156.0 429.071716 331913.0 447.081696 12436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112217 PEPMASS=441.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-(4-chlorophenyl)(2-hydrobenzotriazol-5-yl)] carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H15ClN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27) INCHIAUX=IRIKOFVOCRZPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112217 SCANS=9783 53.459492 2295.0 76.578049 2236.0 93.65493 3471.0 104.28212 2481.0 172.615768 2713.0 174.956161 4723.0 185.534836 2489.0 208.780304 10310.0 224.56987 2532.0 304.914886 12418.0 324.212067 3017.0 354.979431 3847.0 405.076996 39656.0 420.968567 3486.0 440.980042 38375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112218 PEPMASS=407.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(4-bromophenyl)-5-(indol-3-ylmethylene)-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2c[nH]c3ccccc23)C(=O)N1c1ccc(Br)cc1 INCHI=InChI=1S/C19H12BrN3O3/c20-12-5-7-13(8-6-12)23-18(25)15(17(24)22-19(23)26)9-11-10-21-16-4-2-1-3-14(11)16/h1-10,21H,(H,22,24,26)/b15-9+ INCHIAUX=XHDBXRGIKGMDBT-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112218 SCANS=9784 66.752823 7013.0 73.96521 8647.0 78.91851 8654.0 112.019722 6036.0 116.050423 167820.0 119.674782 7278.0 140.050415 162657.0 144.888535 7465.0 157.995712 7513.0 165.045181 14053.0 167.061447 6538688.0 168.04538 7397292.0 194.95578 31331.0 208.70903 16836.0 211.051239 323385.0 215.709229 7182.0 242.346924 6322.0 321.003387 2453333.0 364.008728 37144.0 364.993744 12036.0 406.983612 10922.0 407.999146 28880904.0 410.142853 9295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112219 PEPMASS=410.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-bromophenyl)-5-(indol-3-ylmethylene)-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2c[nH]c3ccccc23)C(=O)N1c1ccc(Br)cc1 INCHI=InChI=1S/C19H12BrN3O3/c20-12-5-7-13(8-6-12)23-18(25)15(17(24)22-19(23)26)9-11-10-21-16-4-2-1-3-14(11)16/h1-10,21H,(H,22,24,26)/b15-9+ INCHIAUX=XHDBXRGIKGMDBT-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112219 SCANS=9785 54.80423 3183.0 57.4188 2823.0 69.992241 3818.0 99.531616 3774.0 104.294746 3642.0 115.05423 5593.0 118.064796 5732.0 130.065887 4089.0 140.049271 7705.0 142.06459 14747.0 145.075546 13958.0 146.060104 7877.0 167.060165 31323.0 168.045044 12443.0 170.059784 180528.0 171.054932 130286.0 171.071396 5060.0 189.452087 2947.0 195.055069 425132.0 196.039032 377043.0 197.954819 20340.0 205.959351 46871.0 211.050507 4691.0 212.057007 13099.0 213.065521 87351.0 214.0495 599757.0 234.572388 3537.0 239.044617 362704.0 243.091003 19702.0 244.098663 61814.0 260.094452 56239.0 270.078094 233741.0 270.112 6545.0 287.080902 730571.0 288.088593 297301.0 288.126434 5061.0 299.019043 6348.0 312.073242 4712.0 323.01709 68003.0 330.086121 5667.0 331.093994 49274.0 339.013519 5094.0 348.996887 38323.0 367.006866 252497.0 410.012604 6432256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112221 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tubocurarine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112221 SCANS=9787 58.065609 319762.0 82.401131 4607.0 94.183907 3529.0 136.212143 4368.0 162.08992 4161.0 172.075912 3716.0 174.091675 55269.0 175.099442 7403.0 176.107071 7305.0 191.094223 5274.0 192.101868 16532.0 213.812683 3423.0 259.837616 3393.0 266.118408 17290.0 267.099518 7448.0 282.113159 5323.0 284.128082 28738.0 294.112976 4327.0 295.119812 24224.0 296.128357 18339.0 297.135895 60160.0 298.145203 3907.0 308.129272 7353.0 310.141907 31085.0 327.110687 7822.0 329.124939 38753.0 386.17453 105135.0 398.151733 3576.0 428.182343 4854.0 430.166016 3987.0 518.191223 6742.0 521.197388 23858.0 532.209229 6543.0 533.195496 17298.0 535.210815 4673.0 548.211426 16744.0 549.209229 6927.0 564.237732 148463.0 566.252075 43240.0 609.295288 3092566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112222 PEPMASS=607.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=tubocurarine CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112222 SCANS=9788 56.00354 2720.0 61.447739 2475.0 93.615067 2427.0 94.182762 2657.0 118.679893 3856.0 120.150787 2749.0 129.770569 2744.0 134.190735 4190.0 136.388474 3093.0 168.188324 3371.0 213.889526 2583.0 236.544876 2913.0 346.716949 3076.0 412.117737 3839.0 471.192535 12992.0 534.192688 30870.0 592.256653 10108.0 607.281311 574455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112223 PEPMASS=513.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{4-methoxy-3-[(5-phenyl(1,3,4-oxadiazol-2-ylthio))methyl]phenyl}-1,2,3,4-tet rahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1nnc(-c2ccccc2)o1 INCHI=InChI=1S/C28H24N4O4S/c1-35-23-12-11-17(13-18(23)15-37-28-32-31-26(36-28)16-7-3-2-4-8-16)24-25-20(14-22(30-24)27(33)34)19-9-5-6-10-21(19)29-25/h2-13,22,24,29-30H,14-15H2,1H3,(H,33,34) INCHIAUX=VFEUILALMUPRPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112223 SCANS=9789 57.472149 3296.0 60.2537 3352.0 61.647812 4069.0 62.615601 3679.0 92.014023 3779.0 92.365913 4258.0 93.069618 5929.0 95.048691 19117.0 104.274033 3812.0 105.069344 6101.0 109.064537 22296.0 117.05677 5950.0 118.064743 18151.0 121.064194 18638.0 129.069824 28137.0 130.054871 7382.0 130.065033 165664.0 131.072723 5559.0 132.080536 24913.0 135.080383 52651.0 136.075668 62294.0 137.083282 16048.0 138.091232 3567.0 142.064758 8611.0 144.08049 48779.0 146.060791 11474.0 146.096298 4284.0 148.0755 147218.0 154.06459 30238.0 154.353607 3425.0 156.080292 16126.0 158.08313 5905.0 159.091507 37874.0 160.075745 55061.0 169.075851 695704.0 170.083557 16574.0 171.091202 5251.0 174.091263 70216.0 176.070145 7135.0 188.070618 8740.0 195.091431 16067.0 204.063797 43915.0 204.082779 5180.0 206.080841 23080.0 213.065369 5268.0 215.081329 20566.0 216.079681 4663.0 217.088043 94856.0 218.097702 28818.0 219.104858 31063.0 220.111221 9187.0 230.0961 184856.0 231.104004 416056.0 232.074539 26923.0 232.111755 115351.0 233.084 30341.0 234.091599 3863.0 234.100815 4414.0 234.12738 79601.0 242.095856 38022.0 243.103928 111110.0 244.113068 52869.0 245.118896 17518.0 246.091751 31246.0 246.125015 26913.0 247.098694 766446.0 248.106537 325741.0 248.130203 18506.0 250.122086 8259.0 258.114777 7439.0 259.097748 60391.0 259.123322 80920.0 260.104034 37267.0 260.133606 39169.0 261.107758 30004.0 261.139832 15484.0 262.122192 1718672.0 263.130432 57264.0 264.106506 4630.0 264.138306 18783.0 272.106934 14821.0 273.138489 4960.0 274.122101 407831.0 275.116241 14353.0 276.124908 87610.0 289.13382 92882.0 290.141174 59697.0 291.148621 729062.0 293.127899 7777.0 307.143707 122854.0 311.084656 4422.0 317.127441 37094.0 318.111115 24512.0 326.095215 9211.0 334.131165 9017.0 335.138275 1765440.0 337.099518 35194.0 353.148193 27224.0 367.129272 6671.0 384.098572 23194.0 426.12558 18553.0 439.133026 23201.0 440.141846 1946121.0 448.009216 3926.0 467.153503 17188.0 469.168335 22612.0 495.149048 4593.0 513.158508 4220818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112224 PEPMASS=511.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{4-methoxy-3-[(5-phenyl(1,3,4-oxadiazol-2-ylthio))methyl]phenyl}-1,2,3,4-tet rahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1nnc(-c2ccccc2)o1 INCHI=InChI=1S/C28H24N4O4S/c1-35-23-12-11-17(13-18(23)15-37-28-32-31-26(36-28)16-7-3-2-4-8-16)24-25-20(14-22(30-24)27(33)34)19-9-5-6-10-21(19)29-25/h2-13,22,24,29-30H,14-15H2,1H3,(H,33,34) INCHIAUX=VFEUILALMUPRPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112224 SCANS=9790 53.919361 2581.0 57.975262 274955.0 72.008919 58877.0 74.73053 2885.0 78.678749 2987.0 92.050453 3445.0 102.956871 2640.0 116.050583 84139.0 145.040665 147919.0 145.053085 5946.0 161.035431 18954.0 167.06189 3181.0 177.012787 941355.0 203.868423 3057.0 209.893158 3851.0 209.912216 3857.0 215.485168 2759.0 273.103485 31198.0 274.113281 20924.0 289.134705 143105.0 306.101318 28807.0 321.108185 12178.0 365.094696 3270.0 382.087311 14219.0 439.121338 11166.0 467.156464 29569.0 511.144348 561309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112225 PEPMASS=557.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{4-methoxy-3-[(5-phenyl(1,3,4-oxadiazol-2-ylthio))methyl]phenyl}-1,2,3,4-tet rahydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1nnc(-c2ccccc2)o1 INCHI=InChI=1S/C28H24N4O4S/c1-35-23-12-11-17(13-18(23)15-37-28-32-31-26(36-28)16-7-3-2-4-8-16)24-25-20(14-22(30-24)27(33)34)19-9-5-6-10-21(19)29-25/h2-13,22,24,29-30H,14-15H2,1H3,(H,33,34) INCHIAUX=VFEUILALMUPRPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112225 SCANS=9791 50.900131 2326.0 64.360329 2501.0 82.404427 2401.0 92.379761 2897.0 99.67495 2726.0 104.267982 2680.0 104.290123 2623.0 115.648216 2847.0 124.230087 2837.0 148.957397 2745.0 157.987274 2660.0 172.648483 3013.0 177.012527 6526.0 284.933777 3931.0 409.909546 2487.0 511.140961 5500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112226 PEPMASS=495.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl}methylene)-3,4-dihydron aphthalen-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1COc1c(Cl)cc(Cl)cc1Cl INCHI=InChI=1S/C25H19Cl3O3/c1-30-23-9-6-15(10-17-8-7-16-4-2-3-5-20(16)24(17)29)11-18(23)14-31-25-21(27)12-19(26)13-22(25)28/h2-6,9-13H,7-8,14H2,1H3/b17-10+ INCHIAUX=DADORNULUZJURA-LICLKQGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112226 SCANS=9792 91.054039 6014.0 105.069038 18547.0 117.068848 6452.0 121.064339 6030.0 129.068878 4001.0 133.064026 20449.0 136.262817 3153.0 149.058762 3599.0 151.074402 3378.0 157.064194 3528.0 159.079803 4445.0 200.188293 3213.0 216.091888 5733.0 217.485779 4003.0 219.113022 3168.0 221.132004 3335.0 229.100449 6191.0 231.116272 13926.0 232.087601 4543.0 234.103638 5307.0 247.111465 140540.0 249.126083 18816.0 259.111816 6234.0 262.097473 12632.0 263.000793 5198.0 271.107605 10533.0 277.121765 274644.0 285.088501 28087.0 293.011993 22348.0 299.103333 31130.0 300.111206 6236.0 302.09021 6383.0 306.991669 45037.0 332.101868 44905.0 405.042755 11916.0 429.041107 214660.0 437.071289 62990.0 443.056458 4960.0 445.035675 38157.0 459.051727 608470.0 460.059387 251049.0 470.067841 19180.0 477.064636 3822.0 495.028534 2353826.0 500.080536 32679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112227 PEPMASS=473.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl}methylene)-3,4-dihydron aphthalen-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1COc1c(Cl)cc(Cl)cc1Cl INCHI=InChI=1S/C25H19Cl3O3/c1-30-23-9-6-15(10-17-8-7-16-4-2-3-5-20(16)24(17)29)11-18(23)14-31-25-21(27)12-19(26)13-22(25)28/h2-6,9-13H,7-8,14H2,1H3/b17-10+ INCHIAUX=DADORNULUZJURA-LICLKQGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112227 SCANS=9793 54.206409 3032.0 63.96381 2655.0 64.977768 13131.0 70.431183 2819.0 76.184334 2728.0 79.054489 4181.0 82.403862 3428.0 90.976768 5498.0 91.054497 25041.0 103.054031 4147.0 104.937881 2930.0 105.069817 72032.0 115.054169 5290.0 117.069557 29942.0 119.049988 3963.0 121.064613 30566.0 129.070023 5419.0 133.064667 65211.0 134.072556 18296.0 141.06955 6431.0 144.057007 3913.0 145.064865 18960.0 149.059509 16755.0 151.074799 12072.0 153.580414 3126.0 157.064514 12690.0 159.080215 21805.0 170.07193 4196.0 178.077972 5833.0 179.084274 4633.0 190.076691 4358.0 191.08548 4564.0 198.755112 3174.0 200.952896 6353.0 202.076767 5542.0 203.085831 14519.0 204.092712 30181.0 205.100861 11399.0 207.079941 4530.0 207.117905 3241.0 208.006744 12676.0 215.084473 5122.0 216.092621 27432.0 217.100403 21105.0 219.116577 15216.0 221.095261 4888.0 221.132492 4826.0 223.113312 3793.0 228.094223 4559.0 229.100708 44870.0 231.080399 5496.0 231.116348 47119.0 232.087997 21248.0 234.103134 18857.0 235.111511 5557.0 244.088257 19297.0 245.095825 15290.0 246.103653 16230.0 247.111313 554358.0 249.126419 69544.0 259.111115 50144.0 260.118439 22449.0 262.098419 34893.0 263.1091 4598.0 277.121887 3234096.0 303.210571 5246.0 304.893646 3560.0 336.928314 3951.0 432.041687 6028.0 473.039764 13614.0 473.344116 16045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112228 PEPMASS=446.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-5-(piperidylthioxomethyl)phenyl 3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=S)N2CCCCC2)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H27NO6S/c1-26-17-9-8-15(22(31)24-10-6-5-7-11-24)12-18(17)30-23(25)16-13-19(27-2)21(29-4)20(14-16)28-3/h8-9,12-14H,5-7,10-11H2,1-4H3 INCHIAUX=USLYHMIKXNRQBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112228 SCANS=9794 51.26749 3918.0 51.295029 3950.0 62.940289 3911.0 64.518761 3774.0 65.039001 4815.0 69.070221 49094.0 73.946823 3945.0 75.044518 6379.0 79.054512 43404.0 81.033699 8438.0 81.070007 19926.0 82.389542 5135.0 84.081032 4810.0 96.056831 7035.0 103.59343 4025.0 109.065018 32056.0 111.080704 13723.0 113.023567 9612.0 113.059639 6580.0 113.561333 4137.0 122.036034 26454.0 124.051804 34427.0 127.967041 4147.0 128.053589 148782.0 139.075439 110486.0 141.018295 37026.0 143.071045 13076.0 151.038864 9082.0 152.046585 117605.0 156.041672 76452.0 167.071045 4292.0 180.042374 4529.0 181.050339 18824.0 184.037262 5425.0 185.080811 28077.0 195.06514 8122910.0 211.042145 56291.0 250.088867 19756.0 264.104187 5368.0 265.111389 4739.0 266.121948 15644.0 333.07959 22142.0 361.073395 818696.0 372.039734 34760.0 400.038422 21878.0 430.127869 4661.0 431.13739 21308.0 446.162628 12334996.0 448.622589 4163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112229 PEPMASS=468.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-5-(piperidylthioxomethyl)phenyl 3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=S)N2CCCCC2)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H27NO6S/c1-26-17-9-8-15(22(31)24-10-6-5-7-11-24)12-18(17)30-23(25)16-13-19(27-2)21(29-4)20(14-16)28-3/h8-9,12-14H,5-7,10-11H2,1-4H3 INCHIAUX=USLYHMIKXNRQBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112229 SCANS=9795 83.861816 2969.0 88.882019 3226.0 92.378754 3108.0 93.804352 2798.0 97.159492 3271.0 101.686607 2812.0 114.313141 3441.0 203.031494 32674.0 272.972748 3138.0 389.841583 3293.0 453.12207 4915.0 468.144989 5473285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112230 PEPMASS=266.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(4-hydroxyphenyl)methylene]-3-phenylisoxazol-5-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1ON=C(c2ccccc2)C1=Cc1ccc(O)cc1 INCHI=InChI=1S/C16H11NO3/c18-13-8-6-11(7-9-13)10-14-15(17-20-16(14)19)12-4-2-1-3-5-12/h1-10,18H/b14-10- INCHIAUX=DLOHWMLYAYFFKK-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112230 SCANS=9796 53.039108 19436.0 55.76268 2571.0 71.126808 2635.0 77.03891 4424.0 78.576942 2614.0 82.393837 2599.0 92.186897 2674.0 95.04895 3958.0 105.033493 2131865.0 121.930977 2568.0 129.987259 11258.0 160.039291 46488.0 178.049698 31391.0 206.043488 19598.0 238.085403 21454.0 248.06897 3419.0 266.080811 1810656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112231 PEPMASS=264.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(4-hydroxyphenyl)methylene]-3-phenylisoxazol-5-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1ON=C(c2ccccc2)C1=Cc1ccc(O)cc1 INCHI=InChI=1S/C16H11NO3/c18-13-8-6-11(7-9-13)10-14-15(17-20-16(14)19)12-4-2-1-3-5-12/h1-10,18H/b14-10- INCHIAUX=DLOHWMLYAYFFKK-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112231 SCANS=9797 54.2243 2351.0 70.982452 2422.0 82.40873 2634.0 102.612862 2579.0 104.297127 3125.0 108.594582 2146.0 117.034691 14149.0 121.029121 2708.0 131.037735 395095.0 136.222961 3621.0 159.03273 74296.0 186.019913 3958.0 192.081863 10667.0 220.077194 73522.0 236.071899 102190.0 264.066895 1255353.0 271.243073 2853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112232 PEPMASS=310.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(4-hydroxyphenyl)methylene]-3-phenylisoxazol-5-one CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1ON=C(c2ccccc2)C1=Cc1ccc(O)cc1 INCHI=InChI=1S/C16H11NO3/c18-13-8-6-11(7-9-13)10-14-15(17-20-16(14)19)12-4-2-1-3-5-12/h1-10,18H/b14-10- INCHIAUX=DLOHWMLYAYFFKK-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112232 SCANS=9798 51.15807 2233.0 81.371536 2221.0 82.409447 2684.0 87.452759 2381.0 92.389099 2530.0 104.299141 2728.0 131.037628 14591.0 236.070801 2716.0 264.066528 122939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112233 PEPMASS=478.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST079100 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN([S+](=O)([O-])c3ccc([NH+]=C(C)O)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O7S/c1-15(26)23-17-5-7-18(8-6-17)33(28,29)25-11-9-24(10-12-25)22(27)16-13-19(30-2)21(32-4)20(14-16)31-3/h5-8,13-14H,9-12H2,1-4H3,(H-,23,26,28,29)/p+1 INCHIAUX=GTXCMWYKBUKOMT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112233 SCANS=9799 52.410488 3602.0 53.039089 4226.0 57.353619 3371.0 61.218449 3404.0 65.038872 3914.0 75.044319 4344.0 79.054588 35001.0 81.033737 15984.0 81.070038 23932.0 81.642601 3842.0 95.049347 4614.0 96.056938 5305.0 108.78418 3674.0 109.064743 36491.0 111.080528 14410.0 113.023277 21327.0 114.220917 3567.0 118.639267 3580.0 121.02858 3650.0 122.036293 20525.0 124.051987 37015.0 128.047165 31189.0 134.060486 4571.0 139.075439 104240.0 141.018326 36020.0 143.070938 7240.0 151.039978 6821.0 152.046753 118477.0 152.426437 3908.0 156.041672 68987.0 167.069885 4930.0 170.057053 5572.0 180.041504 7496.0 185.081467 22238.0 194.362991 9248.0 195.065308 9790628.0 195.771774 12246.0 198.021698 4098.0 280.136841 5274.0 340.671753 3694.0 436.148438 5544.0 478.164246 2936263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112234 PEPMASS=476.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST079100 CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN([S+](=O)([O-])c3ccc([NH+]=C(C)O)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O7S/c1-15(26)23-17-5-7-18(8-6-17)33(28,29)25-11-9-24(10-12-25)22(27)16-13-19(30-2)21(32-4)20(14-16)31-3/h5-8,13-14H,9-12H2,1-4H3,(H-,23,26,28,29)/p+1 INCHIAUX=GTXCMWYKBUKOMT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112234 SCANS=9800 54.499241 2771.0 67.526497 2973.0 79.957222 23901.0 92.050369 6402.0 94.029823 34190.0 101.3255 2821.0 102.42865 3076.0 102.570137 2605.0 104.293869 3407.0 120.0457 3595.0 122.024529 65395.0 123.856789 2826.0 125.796989 2610.0 134.024841 7244.0 134.060944 56673.0 136.040161 17652.0 136.222183 3931.0 138.246017 2871.0 148.177887 3170.0 149.048111 198338.0 149.061829 6940.0 150.02002 3427.0 164.036163 3938.0 168.012436 297267.0 176.875214 3066.0 185.402054 3234.0 192.030334 17132.0 192.839951 2923.0 198.022995 153680.0 212.038422 34807.0 227.049622 17741.0 235.072189 17606.0 240.695511 3194.0 247.072647 22564.0 249.088058 55163.0 250.096344 19473.0 251.103745 24993.0 261.087555 32761.0 263.10321 17918.0 281.862518 3020.0 376.096405 6812.0 388.096283 3442.0 390.110657 12745.0 402.113159 4644.0 404.092224 138654.0 418.110199 12092.0 419.115295 142116.0 429.102844 4131.0 434.139099 545724.0 444.125885 4503.0 446.103088 149187.0 460.121521 4929.0 461.126617 20766.0 476.149841 2711844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112235 PEPMASS=500.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST079100 CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN([S+](=O)([O-])c3ccc([NH+]=C(C)O)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O7S/c1-15(26)23-17-5-7-18(8-6-17)33(28,29)25-11-9-24(10-12-25)22(27)16-13-19(30-2)21(32-4)20(14-16)31-3/h5-8,13-14H,9-12H2,1-4H3,(H-,23,26,28,29)/p+1 INCHIAUX=GTXCMWYKBUKOMT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112235 SCANS=9801 51.260551 3249.0 62.441101 3362.0 73.622208 3427.0 104.26989 5180.0 111.845932 3924.0 118.642067 3133.0 138.344864 3741.0 195.065689 4997.0 301.119202 6407.0 485.12204 15353.0 497.272858 16480.0 499.636841 37446.0 500.14624 10374234.0 503.048767 13067.0 503.127319 4647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112236 PEPMASS=512.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST079100 CollisionEnergy:102040 [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN([S+](=O)([O-])c3ccc([NH+]=C(C)O)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O7S/c1-15(26)23-17-5-7-18(8-6-17)33(28,29)25-11-9-24(10-12-25)22(27)16-13-19(30-2)21(32-4)20(14-16)31-3/h5-8,13-14H,9-12H2,1-4H3,(H-,23,26,28,29)/p+1 INCHIAUX=GTXCMWYKBUKOMT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112236 SCANS=9802 51.529171 2543.0 56.96225 2595.0 57.85603 2313.0 64.353996 2853.0 71.042252 2685.0 74.903168 2335.0 104.294258 3119.0 105.91848 3097.0 122.02494 4045.0 149.04834 11682.0 152.361893 2585.0 168.012756 34920.0 198.023117 17965.0 201.010056 2959.0 249.08873 3840.0 344.715363 3156.0 404.089996 5572.0 419.114319 45777.0 434.140076 46385.0 446.103516 18151.0 463.414886 2868.0 476.14975 499447.0 512.126221 174686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112237 PEPMASS=579.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[bis(4-methoxyphenyl)methyl]carbamoyl}-2-[(2-fluoren-9-ylacetyloxy)amino] propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)CC(NOC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C34H32N2O7/c1-41-23-15-11-21(12-16-23)33(22-13-17-24(42-2)18-14-22)35-31(37)20-30(34(39)40)36-43-32(38)19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30,33,36H,19-20H2,1-2H3,(H,35,37)(H,39,40) INCHIAUX=GUBHJFUYEOSKQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112237 SCANS=9803 82.401543 3726.0 92.382896 4768.0 96.008949 25070.0 98.024521 37646.0 102.034767 32881.0 102.956802 29345.0 111.019638 6492.0 112.985771 7565.0 114.019234 11892.0 118.029167 4164.0 132.045441 15759.0 153.872406 3238.0 156.980438 3577.0 157.977386 3800.0 170.943161 6350.0 188.07135 13475.0 226.087433 37642.0 238.931427 17430.0 252.067001 3453.0 253.073425 5906.0 268.098938 13814.0 270.114655 4975.0 276.902496 3111.0 285.124908 12321.0 296.128876 382781.0 297.124146 281078.0 306.91925 17000.0 311.139191 7645.0 321.123322 6781.0 339.134827 140759.0 340.118622 218033.0 357.145386 536282.0 371.361755 3585.0 374.907562 6450.0 383.124695 1503167.0 442.894714 23865.0 578.989258 6099.0 579.213135 141738.0 586.962585 3804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112238 PEPMASS=603.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[bis(4-methoxyphenyl)methyl]carbamoyl}-2-[(2-fluoren-9-ylacetyloxy)amino] propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)CC(NOC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C34H32N2O7/c1-41-23-15-11-21(12-16-23)33(22-13-17-24(42-2)18-14-22)35-31(37)20-30(34(39)40)36-43-32(38)19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30,33,36H,19-20H2,1-2H3,(H,35,37)(H,39,40) INCHIAUX=GUBHJFUYEOSKQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112238 SCANS=9804 57.228149 3218.0 75.491722 3255.0 92.371071 5258.0 123.346809 3752.0 131.643539 3580.0 158.751541 3631.0 179.085739 32298.0 184.088333 8760.0 195.079483 12707.0 196.087463 23269.0 212.08287 61391.0 227.106171 3973776.0 244.985138 4308.0 245.87944 4153.0 263.06842 7154.0 266.114166 15778.0 288.098846 22551.0 330.907745 5260.0 335.138458 5454.0 360.083221 666708.0 381.142242 4781.0 603.208801 4172547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112239 PEPMASS=581.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[bis(4-methoxyphenyl)methyl]carbamoyl}-2-[(2-fluoren-9-ylacetyloxy)amino] propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)CC(NOC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C34H32N2O7/c1-41-23-15-11-21(12-16-23)33(22-13-17-24(42-2)18-14-22)35-31(37)20-30(34(39)40)36-43-32(38)19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30,33,36H,19-20H2,1-2H3,(H,35,37)(H,39,40) INCHIAUX=GUBHJFUYEOSKQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112239 SCANS=9805 64.389809 2898.0 70.741783 2968.0 73.851799 2660.0 83.49826 2761.0 83.638496 2603.0 91.783783 2650.0 136.201263 2836.0 157.962952 3134.0 196.087555 6317.0 212.081528 20785.0 227.106171 1542303.0 245.057678 2868.0 581.12561 3827.0 581.278748 11097.0 605.595764 3173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112240 PEPMASS=1159.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[bis(4-methoxyphenyl)methyl]carbamoyl}-2-[(2-fluoren-9-ylacetyloxy)amino] propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)CC(NOC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C34H32N2O7/c1-41-23-15-11-21(12-16-23)33(22-13-17-24(42-2)18-14-22)35-31(37)20-30(34(39)40)36-43-32(38)19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30,33,36H,19-20H2,1-2H3,(H,35,37)(H,39,40) INCHIAUX=GUBHJFUYEOSKQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112240 SCANS=9806 82.401917 9004.0 96.008827 81893.0 98.024658 119919.0 102.034843 104401.0 108.022377 8175.0 110.266144 6062.0 111.019913 30744.0 114.019234 35979.0 118.029617 39159.0 132.044998 52491.0 136.216003 9688.0 148.763474 5916.0 188.071136 36750.0 226.087387 157036.0 236.844894 6395.0 238.050095 27920.0 252.066742 10934.0 253.074722 36700.0 254.081299 8688.0 266.081879 13818.0 268.098297 45568.0 270.115417 9597.0 280.096039 8332.0 285.064209 10413.0 285.125549 24919.0 289.767242 7682.0 296.128967 1287296.0 297.124237 806859.0 311.140808 24851.0 321.125092 27783.0 339.134766 414677.0 340.118835 525967.0 353.555389 7063.0 357.145538 1793320.0 383.124817 5150926.0 504.431793 6983.0 579.213806 3163500.0 1159.442383 36822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112241 PEPMASS=340.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(3,4-dimethoxyphenyl)methyl](4-oxo(3-hydrophthalazinyl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CNC(=O)c2nnc(O)c3ccccc23)cc1OC INCHI=InChI=1S/C18H17N3O4/c1-24-14-8-7-11(9-15(14)25-2)10-19-18(23)16-12-5-3-4-6-13(12)17(22)21-20-16/h3-9H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DZIBUUFCEJZIGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112241 SCANS=9807 91.054314 26838.0 105.033508 4036.0 106.04158 5808.0 106.461792 4081.0 107.04892 38071.0 108.056534 29077.0 130.028763 51201.0 135.043961 13279.0 136.051865 45166.0 145.039337 15156.0 147.055038 18734.0 150.594345 7127.0 151.075089 8525220.0 151.558319 6484.0 152.070038 56901.0 162.149933 3816.0 166.085602 30866.0 167.089874 32583.0 173.034988 25187.0 191.044571 166309.0 202.060562 353028.0 340.128082 1317441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112242 PEPMASS=338.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(3,4-dimethoxyphenyl)methyl](4-oxo(3-hydrophthalazinyl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CNC(=O)c2nnc(O)c3ccccc23)cc1OC INCHI=InChI=1S/C18H17N3O4/c1-24-14-8-7-11(9-15(14)25-2)10-19-18(23)16-12-5-3-4-6-13(12)17(22)21-20-16/h3-9H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DZIBUUFCEJZIGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112242 SCANS=9808 50.85524 2236.0 55.040199 2608.0 56.450932 2449.0 62.987518 2383.0 82.428673 3356.0 102.034767 17453.0 107.495827 2371.0 117.045509 3950.0 117.443817 2759.0 118.695473 2436.0 126.492119 2505.0 145.040741 918979.0 150.056046 15379.0 189.030579 6253.0 214.651154 2666.0 308.068268 12899.0 323.090118 6086.0 338.114746 1685061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112243 PEPMASS=679.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(3,4-dimethoxyphenyl)methyl](4-oxo(3-hydrophthalazinyl))carboxamide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CNC(=O)c2nnc(O)c3ccccc23)cc1OC INCHI=InChI=1S/C18H17N3O4/c1-24-14-8-7-11(9-15(14)25-2)10-19-18(23)16-12-5-3-4-6-13(12)17(22)21-20-16/h3-9H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DZIBUUFCEJZIGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112243 SCANS=9809 80.005692 3758.0 104.313667 3691.0 107.04879 3948.0 135.101318 3065.0 151.075165 1742508.0 157.608429 3497.0 177.28038 3292.0 191.044525 18548.0 202.061142 36840.0 340.128326 301083.0 495.223206 3565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112244 PEPMASS=326.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2H,3H-benzo[e]1,4-dioxin-6-yl)-6-nitrochromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc3c(c2)OCCO3)oc2ccc([N+](=O)[O-])cc12 INCHI=InChI=1S/C17H11NO6/c19-13-9-16(10-1-3-15-17(7-10)23-6-5-22-15)24-14-4-2-11(18(20)21)8-12(13)14/h1-4,7-9H,5-6H2 INCHIAUX=YMCYJIJWKFYPMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112244 SCANS=9810 58.970779 2904.0 108.021339 12875.0 160.051361 8368.0 161.061584 7495.0 162.175735 3857.0 184.051788 3661.0 196.051865 6686.0 268.072754 305484.0 270.040497 26013.0 279.06604 17936.0 280.072327 117706.0 283.061798 7603.0 296.067017 91605.0 312.062317 3126556.0 314.064514 8137.0 326.065247 11798348.0 327.5896 5599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112245 PEPMASS=482.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[4-(methylethoxy)phenyl]-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbo nylamino)prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccc(OC(C)C)cc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C30H31N3O3/c1-20(2)36-24-15-13-22(14-16-24)19-28(33-29(34)23-9-5-4-6-10-23)30(35)31-18-17-25-21(3)32-27-12-8-7-11-26(25)27/h4-16,19-20,32H,17-18H2,1-3H3,(H,31,35)(H,33,34)/b28-19- INCHIAUX=YLYITAIJAPQYGM-USHMODERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112245 SCANS=9811 53.039131 7947.0 66.756157 3791.0 71.25296 3721.0 73.967216 3349.0 95.04911 3568.0 103.539864 3661.0 105.033562 1548510.0 118.676071 4115.0 143.072876 26854.0 151.767273 3251.0 157.088715 17384.0 158.096481 3982742.0 175.123016 1947569.0 178.049927 13649.0 201.102249 22269.0 206.0448 24631.0 211.075638 50739.0 233.790085 3251.0 238.086655 15313.0 253.122101 40297.0 266.080841 178064.0 269.122314 4491.0 282.149139 48303.0 282.946045 4004.0 305.353302 3844.0 308.127808 1783415.0 438.538635 4372.0 464.229126 3590.0 482.243317 559220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112246 PEPMASS=480.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[4-(methylethoxy)phenyl]-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbo nylamino)prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccc(OC(C)C)cc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C30H31N3O3/c1-20(2)36-24-15-13-22(14-16-24)19-28(33-29(34)23-9-5-4-6-10-23)30(35)31-18-17-25-21(3)32-27-12-8-7-11-26(25)27/h4-16,19-20,32H,17-18H2,1-3H3,(H,31,35)(H,33,34)/b28-19- INCHIAUX=YLYITAIJAPQYGM-USHMODERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112246 SCANS=9812 56.668072 3306.0 60.546299 2642.0 69.00872 3921.0 82.42012 3302.0 92.422592 3335.0 116.026787 6267.0 121.029266 6579.0 130.042542 4444.0 130.065781 5380.0 131.037628 26807.0 132.045563 14723.0 134.061172 26004.0 146.061127 17605.0 156.081879 26543.0 160.040558 4619.0 166.68483 3751.0 172.040512 16129.0 173.108612 166857.0 189.067169 268916.0 199.087891 91785.0 201.067474 22737.0 203.047638 4387.0 210.068848 427003.0 211.076294 18708.0 211.409622 6097.0 217.062164 65144.0 223.101059 4889.0 226.098602 5774.0 233.084702 7410.0 236.071701 17060.0 237.079178 35282.0 238.086899 43436.0 250.086945 4078.0 253.123444 112458.0 262.074615 144053.0 263.084229 28821.0 266.082123 5249.0 275.082825 86361.0 277.134308 21601.0 279.076843 11563.0 280.084961 15339.0 281.093353 131463.0 293.092865 34455.0 294.100006 3855.0 301.270966 3673.0 305.129669 91940.0 318.137421 4522.0 323.140717 23730.0 359.130768 11068.0 359.177704 5068.0 360.136292 15326.0 419.161041 4736.0 420.169861 3771.0 436.164948 17615.0 437.17395 127524.0 462.220764 42768.0 480.229553 3896541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112247 PEPMASS=504.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[4-(methylethoxy)phenyl]-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbo nylamino)prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccc(OC(C)C)cc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C30H31N3O3/c1-20(2)36-24-15-13-22(14-16-24)19-28(33-29(34)23-9-5-4-6-10-23)30(35)31-18-17-25-21(3)32-27-12-8-7-11-26(25)27/h4-16,19-20,32H,17-18H2,1-3H3,(H,31,35)(H,33,34)/b28-19- INCHIAUX=YLYITAIJAPQYGM-USHMODERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112247 SCANS=9813 53.526531 3869.0 55.935009 4397.0 63.013008 3291.0 66.755676 4351.0 68.814392 3313.0 158.096191 38252.0 194.882889 3309.0 197.10437 54849.0 208.551636 20903.0 213.063782 15889.0 229.300247 3454.0 274.08078 6399.0 275.092804 5212.0 283.801361 3644.0 304.218018 3989.0 330.110382 3738.0 347.138672 4174.0 391.717133 3526.0 461.171173 5832.0 462.178619 108432.0 474.178955 14671.0 486.215973 8320.0 504.225586 10152865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112248 PEPMASS=526.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[4-(methylethoxy)phenyl]-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbo nylamino)prop-2-enamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccc(OC(C)C)cc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C30H31N3O3/c1-20(2)36-24-15-13-22(14-16-24)19-28(33-29(34)23-9-5-4-6-10-23)30(35)31-18-17-25-21(3)32-27-12-8-7-11-26(25)27/h4-16,19-20,32H,17-18H2,1-3H3,(H,31,35)(H,33,34)/b28-19- INCHIAUX=YLYITAIJAPQYGM-USHMODERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112248 SCANS=9814 56.136768 2426.0 68.815399 2583.0 99.384399 2515.0 120.04705 2730.0 134.371338 2616.0 136.246674 2609.0 148.670654 2921.0 158.014786 2844.0 176.016891 2713.0 189.067551 2793.0 191.034927 2493.0 210.069351 4377.0 267.038544 2889.0 331.690735 3119.0 354.062622 2635.0 480.230194 54245.0 525.993408 2931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112249 PEPMASS=364.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-9(16)4-3-5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JFRZOWFDKVTWRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112249 SCANS=9815 56.458679 3657.0 67.857719 3276.0 71.526413 3154.0 73.961151 3726.0 121.825371 3707.0 130.064941 6343.0 136.016785 4042.0 147.067993 61436.0 149.045639 14232.0 150.053802 16642.0 151.061523 38127.0 152.02652 5337.0 154.041992 72117.0 162.054245 5950.0 163.061523 15871.0 164.025879 4567.0 165.034119 70874.0 168.022202 8819.0 180.021973 6179.0 181.017792 587812.0 182.022354 5384.0 182.038681 7688.0 183.033081 7944.0 195.033554 2806411.0 213.044342 28816.0 223.028351 12407620.0 236.060455 25718.0 346.051453 105352.0 364.062531 2072626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112250 PEPMASS=362.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-9(16)4-3-5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JFRZOWFDKVTWRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112250 SCANS=9816 57.113369 2670.0 57.975121 5611.0 61.322109 2459.0 79.029694 5335.0 80.449341 2865.0 82.411926 2425.0 91.31739 2570.0 104.294724 2461.0 118.660553 3589.0 119.67347 2752.0 131.357483 3348.0 138.012726 5770.0 149.046982 246994.0 152.02858 14851.0 164.057983 12260.0 165.027313 4061.0 165.042206 42669.0 176.017685 71936.0 179.016449 18316.0 180.011414 400123.0 181.019241 681567.0 183.999512 5148.0 193.01947 34764.0 195.034943 142665.0 209.896805 8485.0 209.915848 3197.0 211.994461 165521.0 221.014221 139036.0 221.033051 2591.0 288.066101 193634.0 291.049316 3258.0 319.042297 18503.0 362.049011 1235769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112251 PEPMASS=386.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-9(16)4-3-5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JFRZOWFDKVTWRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112251 SCANS=9817 64.99675 2755.0 77.776421 2973.0 89.09346 3467.0 121.795197 3522.0 136.226257 4363.0 167.579742 3825.0 169.96489 3360.0 173.04303 31713.0 204.007401 141050.0 217.014816 5049.0 223.026779 4083.0 245.009903 44526.0 264.293121 4074.0 264.331665 4091.0 385.53421 55859.0 386.044373 8858384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112252 PEPMASS=696.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RifamycinNa CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C1C INCHI=InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)35(45)38-22-15-23(39)26-27(32(22)43)31(42)21(6)33-28(26)34(44)37(7,50-33)49-14-13-24(47-8)18(3)25(36(46)48-9)19(4)30(41)20(5)29(16)40/h10-16,18-20,24-25,29-30,39-43H,1-9H3,(H,38,45)/b11-10+,14-13+,17-12-/t16-,18+,19-,20-,24+,25+,29-,30-,37+/m1/s1 INCHIAUX=BZOQTGADCSFWHV-GGIUAXQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112252 SCANS=9818 54.627441 4533.0 55.026031 3728.0 55.969341 3829.0 59.013409 33511.0 59.382931 3332.0 73.972153 6217.0 96.158257 3905.0 104.313263 4686.0 123.081802 35753.0 125.061363 8552.0 151.830994 3929.0 185.459671 4305.0 209.818085 3821.0 213.788498 4473.0 225.721191 3737.0 244.060883 8440.0 247.488037 3848.0 257.046448 22243.0 258.05368 9086.0 265.019806 4036.0 271.047699 38229.0 272.056519 2876003.0 273.064575 60555.0 285.079468 4551.0 286.041046 4777.0 299.040131 4830.0 299.091461 15335.0 303.442535 7338.0 322.080933 5860.0 333.11319 30662.0 351.122833 19426.0 364.082397 6818.0 365.090546 84126.0 376.119507 31996.0 394.128326 63319.0 423.131622 26899.0 436.559998 4216.0 481.172394 35215.0 604.256104 59214.0 636.283447 24559.0 650.00177 4014.0 664.273315 18763.0 696.303223 4833289.0 697.301453 9124.0 701.147034 4879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112253 PEPMASS=720.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RifamycinNa CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C1C INCHI=InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)35(45)38-22-15-23(39)26-27(32(22)43)31(42)21(6)33-28(26)34(44)37(7,50-33)49-14-13-24(47-8)18(3)25(36(46)48-9)19(4)30(41)20(5)29(16)40/h10-16,18-20,24-25,29-30,39-43H,1-9H3,(H,38,45)/b11-10+,14-13+,17-12-/t16-,18+,19-,20-,24+,25+,29-,30-,37+/m1/s1 INCHIAUX=BZOQTGADCSFWHV-GGIUAXQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112253 SCANS=9819 58.64217 3672.0 66.207138 3671.0 67.633789 3847.0 75.345863 3972.0 95.085213 3889.0 109.026199 7692.0 109.5168 4006.0 113.020576 3914.0 118.659126 4299.0 123.080421 4765.0 132.551346 3318.0 145.062683 22475.0 151.075302 7066.0 175.073456 14275.0 177.089157 8489.0 179.104675 5783.0 190.083511 15732.0 207.099411 4514.0 207.13588 4887.0 233.113129 5554.0 258.912109 4270.0 265.140808 6409.0 280.034149 8746.0 281.043488 4834.0 295.044525 98508.0 295.105133 3880.0 296.051178 48829.0 296.081512 3418.0 301.179443 3800.0 303.119049 3750.0 311.123718 3922.0 323.052032 7464.0 338.063873 16355.0 418.126312 7986.0 446.117462 27244.0 447.125275 6461.0 448.134857 7872.0 476.171326 4074.0 490.148254 8322.0 504.168182 7778.0 548.189636 7116.0 556.228088 3998.0 574.238037 37688.0 575.24353 24063.0 628.249084 78334.0 634.259094 22521.0 642.264526 6814.0 660.276062 164413.0 661.279053 29229.0 688.270569 192325.0 702.281982 28310.0 720.297546 3826317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112254 PEPMASS=210.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-formyl-2-methoxyphenoxy)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OCC(=N)O INCHI=InChI=1S/C10H11NO4/c1-14-9-4-7(5-12)2-3-8(9)15-6-10(11)13/h2-5H,6H2,1H3,(H2,11,13) INCHIAUX=VGHIVGWATFYZKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112254 SCANS=9820 50.55534 2636.0 50.869492 2817.0 53.038971 11991.0 58.029202 24349.0 59.03685 3443.0 60.53146 2633.0 65.038933 5804.0 79.054359 31412.0 81.033524 11349.0 81.070107 26285.0 82.390091 3717.0 83.218513 3037.0 91.054359 62306.0 92.368446 3111.0 93.033417 32156.0 94.041191 41533.0 95.04908 5463.0 99.306847 3157.0 105.033432 92139.0 107.048897 40220.0 107.469276 2852.0 109.064774 226285.0 111.044197 29766.0 119.047981 2863.0 121.027672 3348.0 121.064781 12359.0 122.035942 54936.0 125.059639 313968.0 133.028366 66199.0 135.043472 22546.0 137.059662 1281265.0 138.032333 3215.0 140.504425 2828.0 144.169724 3486.0 149.023071 18127.0 150.031036 276468.0 151.038834 5971.0 152.046921 32159.0 152.070496 12765.0 152.566193 4722.0 153.054504 3735978.0 153.545868 3692.0 155.06987 27134.0 165.054535 1288247.0 168.91713 4348.0 182.079437 4286.0 183.064987 422600.0 186.927017 13148.0 186.96463 11373.0 193.049423 35279.0 200.090042 10903.0 210.075821 356758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112255 PEPMASS=232.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-formyl-2-methoxyphenoxy)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OCC(=N)O INCHI=InChI=1S/C10H11NO4/c1-14-9-4-7(5-12)2-3-8(9)15-6-10(11)13/h2-5H,6H2,1H3,(H2,11,13) INCHIAUX=VGHIVGWATFYZKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112255 SCANS=9821 51.784191 1817.0 89.869423 2178.0 95.527092 2183.0 96.602829 2200.0 115.454567 2442.0 122.059677 2042.0 141.037445 2297.0 205.322922 2172.0 208.953918 3779.0 213.968094 22288.0 226.965744 2892.0 232.057541 284476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112256 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Alitretinoin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ INCHIAUX=SHGAZHPCJJPHSC-ZVCIMWCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112256 SCANS=9822 55.05455 83765.0 57.070229 97294.0 63.954899 7840.0 67.054626 141380.0 69.033867 36334.0 69.070229 376946.0 71.049454 14942.0 73.953346 8652.0 77.039017 7615.0 77.214233 8561.0 78.787514 7488.0 79.054382 51342.0 81.070099 628285.0 82.401253 8621.0 83.049332 34890.0 83.085701 177229.0 85.064987 42836.0 87.044289 13592.0 91.054329 49153.0 93.069931 234933.0 95.049088 16273.0 95.085548 676263.0 97.06459 15914.0 97.101143 137496.0 105.06179 12999.0 105.06974 404565.0 107.085373 335008.0 109.064796 89565.0 109.101097 1127259.0 111.043983 97855.0 111.116722 127597.0 113.059273 63831.0 117.070183 38949.0 119.085403 511994.0 120.09343 8371.0 121.06488 110015.0 121.101097 387060.0 123.116692 2967790.0 125.059624 90196.0 125.096184 10429.0 127.075127 144936.0 127.111649 13664.0 129.070297 12707.0 131.085358 346669.0 132.092758 10929.0 133.06398 10833.0 133.101028 564705.0 135.080276 105021.0 135.116501 161213.0 137.05957 12852.0 137.095764 18654.0 137.132538 55464.0 139.075348 56704.0 141.069611 10060.0 141.090454 9446.0 143.085144 92705.0 144.093658 35932.0 145.06488 16275.0 145.101044 743926.0 146.07251 11077.0 146.108215 54914.0 147.080429 65734.0 147.116577 373398.0 148.599197 9287.0 149.058975 11485.0 149.095688 95116.0 149.132416 122060.0 151.075287 46003.0 151.112457 30454.0 153.091202 34392.0 155.083542 10767.0 156.092651 16723.0 157.101089 256609.0 158.072449 34216.0 158.106918 13381.0 159.080536 251795.0 159.116699 1183818.0 160.122284 19496.0 161.095932 892912.0 161.13208 510386.0 162.135345 28227.0 163.074936 36312.0 163.112122 67895.0 163.147964 125554.0 164.081894 17009.0 165.089325 40131.0 167.10701 10839.0 169.100769 16354.0 170.108353 10278.0 171.080917 102941.0 171.116501 274561.0 172.088348 54264.0 172.11937 31763.0 173.095856 311173.0 173.132095 357054.0 174.136993 16998.0 175.111664 207687.0 175.147919 598472.0 176.155029 76154.0 177.090836 864772.0 177.126709 41678.0 177.163376 181603.0 179.106369 879034.0 181.101227 12160.0 183.11673 11926.0 184.088669 8803.0 184.121414 8964.0 185.095734 292520.0 185.132416 276704.0 186.136627 36430.0 187.111542 623048.0 187.14769 323737.0 188.154739 13010.0 189.091263 18658.0 189.127609 88933.0 189.163803 30992.0 191.1064 614147.0 191.178436 19401.0 193.121872 115610.0 193.157028 9708.0 195.116882 40457.0 197.13147 10976.0 198.102951 14434.0 199.112198 254121.0 199.147736 384378.0 200.152451 9212.0 201.127747 128447.0 201.163452 1651832.0 202.170898 228990.0 203.106354 136980.0 203.142822 41137.0 203.178482 63485.0 205.12204 2035363.0 207.137726 99433.0 209.132263 55417.0 209.628159 9093.0 209.646927 11971.0 212.118317 17351.0 213.127258 291725.0 213.162949 182643.0 214.170334 10921.0 215.143478 32618.0 215.178528 69818.0 217.121979 334086.0 219.137497 246538.0 221.154037 36454.0 223.147812 42752.0 225.162323 9097.0 227.142563 330540.0 227.179565 38764.0 230.126785 13630.0 231.137436 228811.0 232.143143 11270.0 233.152878 33266.0 241.158295 353250.0 241.194458 200744.0 243.138458 11283.0 244.140228 15040.0 245.153076 649700.0 255.175613 96193.0 255.210022 1208859.0 256.213867 90099.0 257.22583 42094.0 258.159027 29442.0 259.168243 95876.0 265.194397 149351.0 268.177399 9540.0 270.533203 9852.0 273.219971 14352.0 283.204926 1714076.0 286.187378 91090.0 301.215424 9914460.0 323.338043 8985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112257 PEPMASS=300.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Alitretinoin CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ INCHIAUX=SHGAZHPCJJPHSC-ZVCIMWCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112257 SCANS=9823 50.289219 2131.0 51.747589 1927.0 61.999069 2168.0 63.73885 2387.0 69.070053 14242.0 81.070053 8763.0 82.404541 2403.0 83.085487 3482.0 91.05439 3334.0 93.069817 4721.0 94.619743 2407.0 95.085274 16175.0 104.287239 2473.0 105.069771 15329.0 107.085564 16886.0 109.101189 12144.0 111.043762 14386.0 111.116524 3678.0 113.276062 2526.0 119.085342 12877.0 120.092789 5227.0 121.100754 15069.0 123.116493 5230.0 131.085068 11920.0 133.100662 17601.0 135.080399 3796.0 135.116058 3336.0 136.083908 5031.0 136.124268 2500.0 137.131943 3239.0 143.085175 12589.0 145.101273 31475.0 147.116943 3614.0 149.132126 5534.0 151.075058 5394.0 157.101166 24760.0 157.979782 2531.0 158.10878 9972.0 159.079712 2979.0 159.11676 24480.0 160.121643 3009.0 161.132339 48413.0 162.135193 9200.0 163.074493 13971.0 164.08287 34041.0 170.10675 3206.0 171.116623 32193.0 172.123154 3302.0 173.132294 25714.0 174.137573 3278.0 175.147858 23911.0 176.083069 19713.0 176.155609 37428.0 177.091446 3973.0 177.163864 24171.0 183.116669 3792.0 184.123306 2983.0 185.132248 33897.0 186.139572 2870.0 187.146652 4424.0 188.083252 4114.0 188.153229 2955.0 189.089706 4021.0 190.097885 3882.0 190.171112 4166.0 197.096313 5954.0 197.132034 9358.0 198.135513 4111.0 199.147781 15811.0 200.150528 3082.0 201.090927 3280.0 201.163559 26873.0 202.097626 2353.0 202.16716 18549.0 203.106277 5109.0 204.113846 10443.0 211.11084 22073.0 211.147186 5111.0 212.11824 3892.0 213.162598 4616.0 214.171051 5080.0 215.106247 13995.0 216.116013 7256.0 217.121475 10626.0 218.129715 17573.0 225.128525 2499.0 226.129074 2861.0 229.122147 27606.0 230.130173 31031.0 231.137772 20269.0 239.177841 5567.0 241.195816 5459.0 243.137375 19156.0 244.145676 19304.0 254.201462 4123.0 255.210236 70678.0 257.153381 20849.0 267.173401 11072.0 282.194366 16605.0 285.184357 81984.0 300.206146 327447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112258 PEPMASS=283.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Alitretinoin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ INCHIAUX=SHGAZHPCJJPHSC-ZVCIMWCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112258 SCANS=9824 52.84436 2351.0 55.054619 10120.0 57.070221 6230.0 67.054466 4537.0 69.070251 105651.0 71.085678 11174.0 81.070259 20053.0 82.403328 3069.0 83.049263 3501.0 83.085564 15227.0 85.101097 6031.0 92.606911 2366.0 93.069687 4420.0 94.374519 2217.0 95.085442 34141.0 97.065109 4799.0 97.101021 10358.0 101.059387 9586.0 105.069687 5328.0 107.085373 16753.0 109.064781 14750.0 109.101212 34932.0 111.116722 64143.0 112.121307 2529.0 115.075653 2959.0 119.08535 11640.0 121.064873 28985.0 121.10125 18483.0 123.080429 5044.0 123.116463 27300.0 128.329407 2444.0 133.100922 13764.0 135.0802 39623.0 135.116806 17323.0 137.096146 3837.0 137.132187 5737.0 143.084991 3171.0 145.100662 9269.0 147.080063 5048.0 147.116379 15146.0 149.095688 5591.0 149.132278 20064.0 157.100937 5325.0 159.0802 31408.0 159.116791 10956.0 161.096054 41541.0 161.13208 20862.0 163.147873 5406.0 171.080078 5769.0 171.116608 10788.0 173.095703 42700.0 173.132446 11209.0 175.111603 19967.0 175.147903 51350.0 176.15477 3496.0 185.09584 96429.0 185.132141 5634.0 187.111801 21092.0 187.147705 35832.0 189.126678 10432.0 195.116592 11859.0 197.377747 2751.0 199.111664 80803.0 199.14624 9875.0 201.127914 26262.0 201.163193 27296.0 208.883148 16383.0 209.131836 14619.0 213.127029 53406.0 213.162338 4253.0 213.889664 9276.0 215.143478 6073.0 218.867188 4562.0 227.142776 54584.0 231.899475 42484.0 236.878174 24015.0 241.157593 12145.0 241.883423 49711.0 247.241333 11717.0 249.908981 2802.0 254.916595 2706.0 255.210388 48220.0 259.893616 76377.0 265.194366 31922.0 265.252045 11840.0 282.909485 10928.0 283.204987 1067958.0 283.262695 58028.0 298.946533 2892.0 411.514954 2666.0 524.806152 2909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112259 PEPMASS=356.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H13N3O4S/c21-15(18-10-5-6-13-14(7-10)24-9-23-13)8-25-17-19-12-4-2-1-3-11(12)16(22)20-17/h1-7H,8-9H2,(H,18,21)(H,19,20,22) INCHIAUX=AAGYRUQWSQMMAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112259 SCANS=9825 64.803688 2830.0 66.731392 2953.0 73.939774 2800.0 92.049667 17285.0 92.362579 3677.0 104.267563 3696.0 120.044693 30435.0 132.044327 446746.0 136.190369 3352.0 138.05484 112410.0 145.040924 2739.0 148.039368 60812.0 150.054901 72472.0 191.027161 351744.0 193.04213 2934.0 201.609024 3096.0 219.022095 3201728.0 226.838364 3019.0 356.069336 330751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112260 PEPMASS=354.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H13N3O4S/c21-15(18-10-5-6-13-14(7-10)24-9-23-13)8-25-17-19-12-4-2-1-3-11(12)16(22)20-17/h1-7H,8-9H2,(H,18,21)(H,19,20,22) INCHIAUX=AAGYRUQWSQMMAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112260 SCANS=9826 60.551689 2446.0 70.719254 2407.0 72.846992 2522.0 76.769913 2376.0 82.399712 2641.0 84.434914 2291.0 105.331383 2371.0 133.040512 11292.0 145.040314 4679.0 161.035507 12178.0 177.012741 99620.0 189.012634 5949.0 191.028442 55080.0 208.393127 3113.0 208.412506 5026.0 217.008133 33874.0 239.905701 2765.0 250.061844 4425.0 251.070343 31435.0 252.048233 4341.0 252.077866 111189.0 252.106491 5095.0 252.886887 3048.0 257.915283 2628.0 266.436951 2685.0 270.966705 2452.0 280.072876 972517.0 317.646301 2705.0 354.055634 364710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112261 PEPMASS=378.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H13N3O4S/c21-15(18-10-5-6-13-14(7-10)24-9-23-13)8-25-17-19-12-4-2-1-3-11(12)16(22)20-17/h1-7H,8-9H2,(H,18,21)(H,19,20,22) INCHIAUX=AAGYRUQWSQMMAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112261 SCANS=9827 63.687351 2436.0 76.032806 2536.0 92.359962 2796.0 135.340134 2298.0 145.351364 2817.0 160.977493 2592.0 200.32962 2558.0 213.009247 3274.0 215.025635 3170.0 241.003845 59462.0 313.436279 3151.0 378.051361 2538351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112262 PEPMASS=418.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-[2-(2-methylindol-3-yl)ethyl]-2-(3-nitrophenyl)-5-oxo-3-p yrroline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc23)C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C23H21N3O5/c1-13-17(18-8-3-4-9-19(18)24-13)10-11-25-21(20(14(2)27)22(28)23(25)29)15-6-5-7-16(12-15)26(30)31/h3-9,12,21,24,28H,10-11H2,1-2H3 INCHIAUX=XVHLETKJUXVTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112262 SCANS=9828 58.212421 3030.0 73.487343 2802.0 92.014473 2771.0 92.399887 4097.0 117.034279 4205.0 118.684998 2899.0 126.749496 2466.0 132.032379 20409.0 133.040726 210635.0 136.20134 2749.0 138.019608 2574.0 145.029938 3683.0 146.03714 22041.0 150.001663 11166.0 151.467697 2840.0 158.789307 2811.0 161.047012 15310.0 164.004776 11667.0 175.027283 84272.0 176.034836 27151.0 179.933594 2762.0 188.047958 74142.0 190.051102 42070.0 191.046967 2884.0 204.029358 2551.0 217.037872 5732.0 218.045731 50506.0 219.039886 4142.0 233.054642 3682.0 256.137421 4671.0 261.052216 36887.0 279.293549 2794.0 285.908966 3180.0 292.033966 2977.0 376.134216 3421.0 400.287903 2721.0 403.117157 45907.0 418.140106 1391936.0 418.192047 107973.0 667.814758 3094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112263 PEPMASS=420.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-[2-(2-methylindol-3-yl)ethyl]-2-(3-nitrophenyl)-5-oxo-3-p yrroline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc23)C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C23H21N3O5/c1-13-17(18-8-3-4-9-19(18)24-13)10-11-25-21(20(14(2)27)22(28)23(25)29)15-6-5-7-16(12-15)26(30)31/h3-9,12,21,24,28H,10-11H2,1-2H3 INCHIAUX=XVHLETKJUXVTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112263 SCANS=9829 59.76799 2751.0 79.272697 3195.0 82.394852 4330.0 92.375397 3725.0 101.815666 2867.0 104.285797 4681.0 111.026901 3101.0 117.069687 5562.0 130.065308 6082.0 136.206696 3360.0 142.672821 3204.0 143.072891 70612.0 144.080826 4248.0 156.081009 7049.0 157.087845 12751.0 158.096329 4996037.0 165.010818 4083.0 166.019394 7386.0 167.026352 12466.0 173.426376 4017.0 195.992599 2789.0 210.562271 3643.0 241.125885 5160.0 329.16449 7409.0 357.162018 60637.0 375.171478 36921.0 378.563629 3197.0 402.143829 37180.0 403.180878 36800.0 420.154205 1290882.0 420.204071 55461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112264 PEPMASS=442.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-[2-(2-methylindol-3-yl)ethyl]-2-(3-nitrophenyl)-5-oxo-3-p yrroline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc23)C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C23H21N3O5/c1-13-17(18-8-3-4-9-19(18)24-13)10-11-25-21(20(14(2)27)22(28)23(25)29)15-6-5-7-16(12-15)26(30)31/h3-9,12,21,24,28H,10-11H2,1-2H3 INCHIAUX=XVHLETKJUXVTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112264 SCANS=9830 52.805908 2964.0 65.099243 2797.0 67.32502 2329.0 81.018417 5360.0 86.623894 2440.0 94.025948 5066.0 137.862076 2617.0 156.17926 2933.0 158.095795 14902.0 180.435272 2478.0 206.115936 3746.0 206.151123 12776.0 213.450684 2713.0 220.16658 19757.0 250.17717 21520.0 252.138565 15179.0 257.573822 2898.0 276.71109 2919.0 280.133667 9968.0 281.140167 10495.0 285.046783 10856.0 337.797028 3007.0 414.180969 35594.0 442.135651 1754130.0 442.190704 110133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112265 PEPMASS=837.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-[2-(2-methylindol-3-yl)ethyl]-2-(3-nitrophenyl)-5-oxo-3-p yrroline CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc23)C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C23H21N3O5/c1-13-17(18-8-3-4-9-19(18)24-13)10-11-25-21(20(14(2)27)22(28)23(25)29)15-6-5-7-16(12-15)26(30)31/h3-9,12,21,24,28H,10-11H2,1-2H3 INCHIAUX=XVHLETKJUXVTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112265 SCANS=9831 71.646919 3633.0 72.244827 3217.0 73.967293 3683.0 82.44236 3043.0 92.396118 4060.0 124.119308 3965.0 136.237289 3562.0 157.997116 3894.0 175.027054 7991.0 188.048523 17310.0 190.05072 4499.0 191.946823 3985.0 208.629349 16639.0 218.046143 6461.0 261.051819 5965.0 403.118256 13300.0 418.140778 381972.0 569.452393 4319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112266 PEPMASS=389.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) 2-thienyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1 INCHI=InChI=1S/C23H20N2O2S/c1-27-16-10-8-15(9-11-16)22-21-18(17-5-2-3-6-19(17)24-21)12-13-25(22)23(26)20-7-4-14-28-20/h2-11,14,22,24H,12-13H2,1H3 INCHIAUX=JUELHKBMUAXLRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112266 SCANS=9832 66.186882 3202.0 91.054451 5653.0 97.010986 7707.0 110.989937 3163935.0 112.985558 17532.0 115.054733 4941.0 117.070107 23739.0 121.064827 1504562.0 130.065018 31245.0 136.075821 98494.0 136.235306 4608.0 137.059814 13644.0 140.016373 48641.0 142.06517 4548.0 143.072998 7056.0 143.634735 5546.0 144.080795 3776634.0 145.064774 150672.0 145.083923 4665.0 154.065079 25039.0 169.075317 29198.0 170.060135 9350.0 170.083588 13394.0 172.075424 6268.0 188.069778 33433.0 197.071121 20298.0 203.052673 124980.0 204.080429 5114.0 218.096939 6540.0 219.103989 9388.0 220.075363 5608.0 221.083145 8528.0 230.096634 58847.0 231.104324 61652.0 235.098663 4862.0 236.052261 81948.0 236.108475 29546.0 238.068085 31599.0 239.012573 7827.0 239.039642 188712.0 246.058182 274884.0 247.098679 84231.0 250.122559 191587.0 253.079666 5659.0 254.063126 420717.0 260.107269 25045.0 261.11203 6810.0 262.122406 915831.0 272.073669 22949.0 278.140472 5484.0 279.858551 7489.0 281.074036 7247157.0 282.296906 5142.0 361.098999 60298.0 389.131256 2364894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112267 PEPMASS=411.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) 2-thienyl ketone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1 INCHI=InChI=1S/C23H20N2O2S/c1-27-16-10-8-15(9-11-16)22-21-18(17-5-2-3-6-19(17)24-21)12-13-25(22)23(26)20-7-4-14-28-20/h2-11,14,22,24H,12-13H2,1H3 INCHIAUX=JUELHKBMUAXLRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112267 SCANS=9833 71.252571 2644.0 79.352379 2221.0 82.317627 2490.0 92.392738 2434.0 104.778633 2268.0 161.998383 140270.0 195.303497 2911.0 196.094864 2467.0 246.358154 2274.0 272.10379 9535.0 289.539764 2682.0 314.131256 2610.0 329.63559 2491.0 411.113342 956430.0 429.124359 3871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112268 PEPMASS=387.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) 2-thienyl ketone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1 INCHI=InChI=1S/C23H20N2O2S/c1-27-16-10-8-15(9-11-16)22-21-18(17-5-2-3-6-19(17)24-21)12-13-25(22)23(26)20-7-4-14-28-20/h2-11,14,22,24H,12-13H2,1H3 INCHIAUX=JUELHKBMUAXLRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112268 SCANS=9834 59.798988 2271.0 73.976067 2970.0 82.995796 3034.0 92.081703 2486.0 117.589691 2452.0 182.048126 4704.0 182.899796 4778.0 204.989792 3195.0 220.984863 2506.0 232.076935 39993.0 233.084885 290583.0 242.986313 3038.0 248.108276 343102.0 266.052216 16163.0 303.113739 10626.0 320.979462 3478.0 342.979706 15745.0 366.979462 50636.0 386.973846 120509.0 387.117676 547348.0 389.843201 2890.0 401.667053 2693.0 437.795166 2668.0 498.87912 3339.0 562.105164 2432.0 710.604065 2897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112269 PEPMASS=433.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) 2-thienyl ketone CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1 INCHI=InChI=1S/C23H20N2O2S/c1-27-16-10-8-15(9-11-16)22-21-18(17-5-2-3-6-19(17)24-21)12-13-25(22)23(26)20-7-4-14-28-20/h2-11,14,22,24H,12-13H2,1H3 INCHIAUX=JUELHKBMUAXLRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112269 SCANS=9835 59.309441 2377.0 60.232891 2253.0 60.554008 3035.0 203.133575 2511.0 233.083664 2787.0 248.109436 5233.0 254.985519 2415.0 278.307434 2532.0 316.985626 3635.0 317.408813 2454.0 366.98111 11496.0 387.117249 18215.0 392.982788 3345.0 412.987457 10549.0 432.975433 47539.0 433.082184 3550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112270 PEPMASS=446.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-{5-[(6-nitro(2H-benzo[3,4-d]1,3-dioxolan-5-yl))methylene] -2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C19H12FN3O7S/c20-11-3-1-2-4-12(11)21-17(24)8-22-18(25)16(31-19(22)26)6-10-5-14-15(30-9-29-14)7-13(10)23(27)28/h1-7H,8-9H2,(H,21,24)/b16-6- INCHIAUX=SUTWCVAGCYNDMY-SOFYXZRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112270 SCANS=9836 56.01366 12645.0 58.965481 5924.0 66.736122 7152.0 70.995132 58785.0 83.469078 7176.0 106.028282 7169.0 112.055367 74433.0 122.005707 77235.0 124.055206 12676.0 132.796448 7263.0 134.0233 55202.0 136.021271 12100.0 136.03891 11612.0 147.984711 54950.0 148.038406 8045.0 150.000656 61024.0 158.487991 8393.0 159.01358 13724.0 162.00264 6180.0 162.017899 27927.0 163.025757 14974.0 164.033798 35745.0 165.000305 11950.0 165.995773 31745.0 174.017227 12306.0 174.031738 14950.0 176.033401 81861.0 176.999985 8559.0 177.043182 7180.0 177.995224 355392.0 178.011765 112021.0 179.004059 12606.0 180.010727 14765.0 181.990158 9388.0 185.388779 6299.0 187.007919 102731.0 190.012375 59298.0 191.043793 6932.0 192.011444 55575.0 192.028412 10080.0 192.994949 655580.0 193.989944 91849.0 194.997467 11800.0 200.033264 51962.0 201.018936 102468.0 201.041367 1155261.0 202.024918 55165.0 204.9953 303504.0 205.018494 77624.0 205.986984 2366986.0 206.006577 405359.0 206.997955 34684.0 208.006287 13190.0 215.992737 15617.0 216.010727 846978.0 217.018631 1910200.0 218.002579 403579.0 219.028229 42605.0 220.021896 6991.0 220.98996 51590.0 221.984192 704117.0 223.999985 11272.0 228.028442 3534458.0 232.989685 75681.0 233.013321 952470.0 233.99794 24273.0 236.018631 35951.0 247.034851 35109.0 249.008896 93279.0 249.979691 810032.0 251.010712 10127.0 251.996841 14908.0 261.00824 3229063.0 261.340332 7537.0 262.012299 9418.0 267.989777 102549.0 279.006104 132036.0 290.007568 11890.0 292.997681 13539.0 295.00058 182327.0 307.00061 1435408.0 316.277191 7596.0 323.499817 9644.0 325.011353 13340011.0 327.015106 25110.0 334.995667 11690771.0 336.031219 6703.0 348.027985 166776.0 366.037262 36006.0 385.06897 10660.0 400.050446 61012.0 428.031433 106355.0 446.043762 2662844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112271 PEPMASS=444.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-{5-[(6-nitro(2H-benzo[3,4-d]1,3-dioxolan-5-yl))methylene] -2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C19H12FN3O7S/c20-11-3-1-2-4-12(11)21-17(24)8-22-18(25)16(31-19(22)26)6-10-5-14-15(30-9-29-14)7-13(10)23(27)28/h1-7H,8-9H2,(H,21,24)/b16-6- INCHIAUX=SUTWCVAGCYNDMY-SOFYXZRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112271 SCANS=9837 57.975128 29481.0 65.997673 3741.0 73.954918 3090.0 81.992844 6261.0 99.986107 5242.0 100.003281 4639.0 103.893066 2934.0 104.288544 4278.0 115.980133 6607.0 118.029617 172511.0 126.46682 3437.0 146.024506 6558.0 149.005768 5281.0 150.001526 5875.0 155.036377 3903.0 156.05452 3202.0 161.005798 17260.0 165.046066 3888.0 173.035172 159102.0 176.986328 4661.0 177.001328 81290.0 177.996109 14158.0 178.013458 11544.0 187.007706 5021.0 188.017502 6394.0 189.001053 16528.0 190.013199 4332.0 192.034622 3397.0 193.041367 525805.0 201.997253 3555.0 205.991089 49013.0 216.011856 29365.0 220.989471 4214.0 221.983566 6869.0 222.004684 7016.0 222.996979 5926.0 230.99881 61990.0 232.006668 32468.0 249.981445 7501.0 260.00177 1385568.0 261.007935 3303.0 292.987396 12711.0 307.003784 22620.0 314.030609 4626.0 347.886505 3913.0 360.201172 3171.0 361.02951 23758.0 397.029572 79511.0 444.030457 3508126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112272 PEPMASS=468.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-{5-[(6-nitro(2H-benzo[3,4-d]1,3-dioxolan-5-yl))methylene] -2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C19H12FN3O7S/c20-11-3-1-2-4-12(11)21-17(24)8-22-18(25)16(31-19(22)26)6-10-5-14-15(30-9-29-14)7-13(10)23(27)28/h1-7H,8-9H2,(H,21,24)/b16-6- INCHIAUX=SUTWCVAGCYNDMY-SOFYXZRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112272 SCANS=9838 51.952389 3748.0 54.700802 3457.0 59.495499 3987.0 66.736221 3541.0 72.457848 3262.0 86.797218 3354.0 88.091949 3817.0 92.367989 4331.0 178.875839 3729.0 214.010681 27806.0 217.037964 18491.0 229.98822 9013.0 304.999268 15867.0 307.918671 4655.0 336.71521 4259.0 399.042725 18754.0 438.026794 6234.0 451.023132 233720.0 465.407379 5802.0 468.026184 14298031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112273 PEPMASS=480.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-{5-[(6-nitro(2H-benzo[3,4-d]1,3-dioxolan-5-yl))methylene] -2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C19H12FN3O7S/c20-11-3-1-2-4-12(11)21-17(24)8-22-18(25)16(31-19(22)26)6-10-5-14-15(30-9-29-14)7-13(10)23(27)28/h1-7H,8-9H2,(H,21,24)/b16-6- INCHIAUX=SUTWCVAGCYNDMY-SOFYXZRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112273 SCANS=9839 52.493969 2366.0 54.534142 2197.0 60.576801 2105.0 74.013222 2481.0 102.990547 2171.0 112.984901 2451.0 118.66967 2637.0 121.553864 2317.0 124.513329 2290.0 444.029816 25428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112274 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-9-3-5-10(6-4-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=ZHAOBWFDPQHEGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112274 SCANS=9840 53.389381 2861.0 66.739388 2611.0 86.870483 3429.0 90.97683 4158.0 93.050758 2796.0 104.277786 3219.0 120.080788 50748.0 131.072937 17604.0 136.197647 3755.0 146.059631 3397.0 148.075836 4885.0 150.054657 4382.0 151.061798 5704.0 181.017609 162855.0 183.032288 3181.0 195.033371 805017.0 204.224823 3369.0 204.755615 2920.0 213.043533 6847.0 223.028183 4288846.0 223.89122 4045.0 236.059387 3925.0 312.092072 30560.0 330.101379 278973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112275 PEPMASS=328.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-9-3-5-10(6-4-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=ZHAOBWFDPQHEGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112275 SCANS=9841 53.356899 2234.0 61.98785 2600.0 64.994087 2129.0 65.792999 2209.0 82.40477 2465.0 89.647476 2250.0 92.38456 2217.0 104.294563 3045.0 144.045578 15517.0 149.046967 199114.0 152.029388 2541.0 165.042297 2780.0 178.033585 44774.0 180.011322 219738.0 181.019226 74151.0 191.946472 10758.0 193.018295 5620.0 195.0354 38950.0 221.013748 27551.0 240.015411 2571.0 254.104813 39459.0 285.084747 2409.0 328.087708 314792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112276 PEPMASS=352.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-9-3-5-10(6-4-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=ZHAOBWFDPQHEGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112276 SCANS=9842 80.479431 2656.0 108.49437 2797.0 118.383102 2494.0 119.677818 3095.0 120.361961 2566.0 170.058014 3177.0 173.04306 13903.0 198.737335 2526.0 202.030273 10980.0 204.007507 60298.0 211.550079 4008.0 213.038071 5468.0 217.016678 3706.0 245.009384 34715.0 318.376617 2804.0 352.083313 3150956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112277 PEPMASS=404.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-bromophenyl)-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(Br)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C19H18BrNO4/c1-12-18(19(23)25-10-9-24-2)16-11-15(22)7-8-17(16)21(12)14-5-3-13(20)4-6-14/h3-8,11,22H,9-10H2,1-2H3 INCHIAUX=WUHNUKMYHIABFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112277 SCANS=9843 51.080639 2516.0 55.249569 2291.0 60.20023 2586.0 73.958107 3535.0 104.291367 3241.0 169.903259 3101.0 220.075348 16691.0 221.083771 21704.0 247.819244 2763.0 248.07193 6723.0 249.078079 15307.0 327.995972 4605700.0 346.004333 3616.0 372.023438 15501.0 404.047211 51782.0 404.109802 17872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112278 PEPMASS=426.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-bromophenyl)-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(Br)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C19H18BrNO4/c1-12-18(19(23)25-10-9-24-2)16-11-15(22)7-8-17(16)21(12)14-5-3-13(20)4-6-14/h3-8,11,22H,9-10H2,1-2H3 INCHIAUX=WUHNUKMYHIABFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112278 SCANS=9844 54.3055 2273.0 74.685966 2852.0 104.294647 3178.0 118.667183 2722.0 136.227844 2986.0 426.029968 1384588.0 444.040497 15829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112279 PEPMASS=385.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=25-Hydroxycholesterol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=INBGSXNNRGWLJU-ZHHJOTBYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112279 SCANS=9845 55.055012 65030.0 57.070591 371886.0 66.743073 63824.0 67.054863 264769.0 69.070572 549985.0 71.086243 397821.0 81.070473 926883.0 83.086258 583029.0 85.101662 280841.0 91.055283 77489.0 93.070396 340096.0 95.086037 1052450.0 97.1017 369743.0 97.613983 54132.0 105.069847 427340.0 107.085777 466132.0 109.101448 879922.0 111.117279 354651.0 117.069817 73192.0 119.085999 432585.0 121.101486 348581.0 123.108437 50681.0 123.116997 463773.0 125.132812 224596.0 131.085464 379738.0 133.101181 1261539.0 135.117142 388531.0 137.132568 135520.0 142.456726 52678.0 143.086456 78502.0 145.101227 921348.0 147.116837 849274.0 149.132324 472357.0 151.111832 976518.0 151.147827 66078.0 157.101471 76586.0 159.116882 1715132.0 159.130905 99121.0 161.132431 686927.0 163.11203 408716.0 163.148041 118969.0 165.127274 131857.0 165.16333 87630.0 171.116638 233725.0 173.132278 605908.0 175.148254 291695.0 177.127029 331124.0 177.16452 79610.0 179.179962 133474.0 185.132507 129530.0 187.14827 967963.0 189.164169 215839.0 191.143585 75370.0 191.180435 123449.0 193.195221 116428.0 199.147415 453616.0 201.163986 326432.0 203.179108 385874.0 205.158249 408716.0 205.195175 222352.0 213.16362 818791.0 215.178955 434928.0 217.193893 81480.0 219.174576 73176.0 219.210648 295613.0 227.179153 311716.0 229.194092 119846.0 231.174088 273395.0 231.211563 78800.0 233.188873 59291.0 233.226395 507779.0 233.586746 53127.0 241.193298 482175.0 243.211441 61290.0 245.190063 74732.0 245.226761 78428.0 247.240814 198696.0 255.210648 368525.0 257.226074 282250.0 259.208344 182608.0 259.240448 113933.0 269.226135 72357.0 271.241638 75925.0 273.219086 64189.0 285.257111 100300.0 311.273132 321248.0 325.289642 320927.0 327.303894 77075.0 367.335358 8625286.0 385.346039 11229976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112280 PEPMASS=452.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-10-15(30-2)8-9-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=GYDVPNSQHRIJMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112280 SCANS=9846 65.349091 3565.0 82.385536 3329.0 107.074539 3643.0 107.990257 3364.0 162.054382 4066.0 183.215668 4178.0 210.884048 4717.0 212.081741 57375.0 213.089523 23215.0 214.745529 3364.0 216.059998 5658.0 230.038239 59766.0 238.083984 4562.0 244.053452 569148.0 257.048462 172307.0 262.064545 43739.0 271.064301 1893527.0 297.714478 3719.0 299.059204 6958385.0 300.408752 4945.0 434.127899 12877.0 452.078156 283981.0 452.138947 581950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112281 PEPMASS=450.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-10-15(30-2)8-9-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=GYDVPNSQHRIJMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112281 SCANS=9847 63.627022 2538.0 65.014008 18153.0 65.998199 12043.0 92.025307 22868.0 104.289864 3771.0 136.01976 4822.0 155.061417 222160.0 163.522171 3036.0 187.047485 2786.0 193.99202 4865.0 198.06665 13005.0 209.014938 25279.0 209.830109 5811.0 224.038696 55922.0 225.078125 1026903.0 237.07756 4360.0 238.085403 2939.0 241.073288 14488.0 255.035934 4374.0 256.042389 269701.0 257.05011 66418.0 258.037933 4221.0 269.050751 23709.0 271.06604 160351.0 297.044464 93294.0 361.118896 29125.0 376.141296 240488.0 380.134583 3026.0 430.059509 20735.0 434.388794 3484.0 450.075958 47961.0 450.12439 1185748.0 468.928619 2982.0 509.440979 3162.0 625.478821 2753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112282 PEPMASS=474.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-10-15(30-2)8-9-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=GYDVPNSQHRIJMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112282 SCANS=9848 73.9431 3808.0 82.388817 3184.0 123.743279 3230.0 151.264801 3023.0 171.027771 106114.0 210.633179 4298.0 237.08754 3487.0 249.073822 27261.0 255.591309 3743.0 261.073822 30932.0 262.082367 12791.0 279.03064 84565.0 280.038452 104712.0 281.045563 21205.0 289.070465 12600.0 292.038574 42239.0 293.046051 62507.0 294.053925 301596.0 321.040649 157319.0 382.129883 7718.0 442.0914 27268.0 444.072906 390219.0 459.096436 133058.0 474.120117 6291114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112283 PEPMASS=410.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[1-ethyl-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc21 INCHI=InChI=1S/C25H21N3O3/c1-2-28-20-16-10-9-15-19(20)21(24(30)26-18-13-7-4-8-14-18)22(25(28)31)27-23(29)17-11-5-3-6-12-17/h3-16H,2H2,1H3,(H,26,30)(H,27,29) INCHIAUX=FSYBTZUSYJTTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112283 SCANS=9849 50.007339 2293.0 63.215149 2434.0 81.729263 2338.0 121.02948 2818.0 132.045334 5158.0 160.076752 114565.0 185.071396 5733.0 208.938141 3585.0 208.958481 5113.0 220.641342 2734.0 263.117096 5492.0 291.114197 65480.0 303.256683 3191.0 389.98526 2506.0 409.982422 10188.0 410.151245 202066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112284 PEPMASS=434.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[1-ethyl-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc21 INCHI=InChI=1S/C25H21N3O3/c1-2-28-20-16-10-9-15-19(20)21(24(30)26-18-13-7-4-8-14-18)22(25(28)31)27-23(29)17-11-5-3-6-12-17/h3-16H,2H2,1H3,(H,26,30)(H,27,29) INCHIAUX=FSYBTZUSYJTTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112284 SCANS=9850 51.782429 2406.0 56.016602 2238.0 63.254318 2467.0 67.683701 2280.0 73.940697 3471.0 85.133698 2170.0 92.363136 2776.0 105.033768 5590.0 173.525513 2290.0 180.080673 5853.0 194.057526 42043.0 210.606247 2462.0 232.139557 2702.0 246.273865 2491.0 297.098541 10828.0 303.774506 2348.0 313.094482 9979.0 341.089142 172653.0 382.117371 3517.0 416.138977 4570.0 434.14682 656921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112285 PEPMASS=412.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[1-ethyl-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc21 INCHI=InChI=1S/C25H21N3O3/c1-2-28-20-16-10-9-15-19(20)21(24(30)26-18-13-7-4-8-14-18)22(25(28)31)27-23(29)17-11-5-3-6-12-17/h3-16H,2H2,1H3,(H,26,30)(H,27,29) INCHIAUX=FSYBTZUSYJTTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112285 SCANS=9851 82.388947 2633.0 88.65976 2456.0 92.366524 2761.0 104.273117 3123.0 105.033539 250172.0 180.080399 11321.0 208.225006 7530.0 208.247818 4917.0 275.117493 28212.0 319.107361 477926.0 412.114746 17510.0 412.166565 4369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112286 PEPMASS=591.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(4-ethylphenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C39H30N2O4/c1-2-24-20-22-26(23-21-24)32(33-37(43)30-18-11-17-28(35(30)40-38(33)44)25-12-5-3-6-13-25)34-36(42)29-16-9-10-19-31(29)41(39(34)45)27-14-7-4-8-15-27/h3-23,32,42H,2H2,1H3,(H2,40,43,44) INCHIAUX=FEOUZTHPXRJPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112286 SCANS=9852 52.086349 4731.0 60.25209 4209.0 71.879601 4807.0 77.039337 9158.0 107.314781 4690.0 117.069794 8130.0 159.080887 10919.0 162.054321 41108.0 167.074493 6085.0 168.082108 6535.0 180.081696 7369.0 194.097809 5135.0 196.075562 272440.0 212.748001 6119.0 224.070679 23498.0 236.068787 5680.0 237.078171 19434.0 237.132675 8879.0 238.08577 24961830.0 239.046097 7296.0 248.067505 7191.0 250.086166 144685.0 267.572479 5840.0 283.142365 8056.0 286.160004 10491.0 298.157776 7466.0 325.111786 10798.0 326.117249 6221.0 326.151001 12358.0 336.137573 11490.0 354.14801 1739067.0 591.226868 4874034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112287 PEPMASS=613.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(4-ethylphenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C39H30N2O4/c1-2-24-20-22-26(23-21-24)32(33-37(43)30-18-11-17-28(35(30)40-38(33)44)25-12-5-3-6-13-25)34-36(42)29-16-9-10-19-31(29)41(39(34)45)27-14-7-4-8-15-27/h3-23,32,42H,2H2,1H3,(H2,40,43,44) INCHIAUX=FEOUZTHPXRJPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112287 SCANS=9853 50.19701 3706.0 55.17979 4073.0 61.80135 3267.0 82.653526 4544.0 83.07708 3603.0 104.303032 4575.0 118.675583 5195.0 121.272453 3617.0 123.644814 4175.0 136.237411 4194.0 212.342361 5850.0 213.435074 4232.0 260.067719 6894176.0 278.078094 53795.0 301.093872 223138.0 302.09613 4496.0 317.598846 4127.0 339.179382 5024.0 376.129913 1523289.0 417.153656 42448.0 513.265442 4231.0 612.644958 17102.0 613.208435 2377847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112288 PEPMASS=589.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[(4-ethylphenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C39H30N2O4/c1-2-24-20-22-26(23-21-24)32(33-37(43)30-18-11-17-28(35(30)40-38(33)44)25-12-5-3-6-13-25)34-36(42)29-16-9-10-19-31(29)41(39(34)45)27-14-7-4-8-15-27/h3-23,32,42H,2H2,1H3,(H2,40,43,44) INCHIAUX=FEOUZTHPXRJPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112288 SCANS=9854 97.064491 2692.0 112.985573 161910.0 112.994614 5862.0 180.97287 44784.0 200.075272 2968.0 212.474014 3743.0 236.071808 1768248.0 248.96051 110677.0 316.947754 117136.0 316.988098 6286.0 384.935425 41169.0 452.922882 83263.0 486.110748 3724.0 520.909424 15797.0 568.974304 7379.0 588.97699 53006.0 589.21051 34538.0 703.567627 3360.0 989.496643 3938.0 1048.397217 3427.0 1138.969727 3967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112289 PEPMASS=312.159 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isotetrandrine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-XZWHSSHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112289 SCANS=9855 51.687771 3715.0 58.065651 19726.0 65.343689 3903.0 69.340157 3749.0 78.438919 3298.0 79.044121 4128.0 79.054314 5078.0 81.069839 9374.0 91.054291 32734.0 92.062447 4699.0 95.049362 8936.0 103.054619 4629.0 105.069656 13906.0 107.049103 89080.0 108.057007 46168.0 109.064903 66590.0 121.065018 52658.0 122.072617 387019.0 123.044151 16547.0 123.075447 7946.0 129.069504 4882.0 131.048828 16440.0 133.064651 17259.0 134.072342 6464.0 135.080444 16056.0 137.05957 84373.0 146.072845 8547.0 147.080673 19208.0 149.059891 4351.0 151.074448 8064.0 158.07309 66874.0 159.079987 14554.0 160.087921 5086.0 161.059464 17803.0 162.067093 5042.0 162.091888 8586.0 163.075302 16923.0 173.059708 21942.0 174.091187 45839.0 175.078415 20513.0 175.099014 20758.0 176.083542 15896.0 176.107254 24778.0 177.077805 16456.0 178.085678 8325.0 183.268417 4675.0 188.065567 6437.0 188.083328 145640.0 188.103897 6270.0 189.089493 18605.0 189.114868 6217.0 189.588852 30618.0 190.085434 58193.0 191.074158 5410.0 191.093781 55827.0 192.102127 42006.0 193.111023 3543.0 195.079391 6968.0 197.094086 9502.0 197.597397 4999.0 198.101822 290161.0 198.602585 31831.0 200.083435 14701.0 204.101517 26409.0 205.10907 37075.0 206.080505 34884.0 206.117172 9559.0 207.088043 5564.0 208.084045 5045.0 209.097778 7948.0 211.075165 15492.0 212.306763 3956.0 212.599243 4275.0 213.090622 57145.0 214.096954 8251.0 219.081772 4697.0 220.095871 9015.0 220.596375 6605.0 221.099472 5518.0 222.109726 23744.0 222.612885 4507.0 223.075928 5287.0 224.08374 6411.0 225.092728 12442.0 226.098465 7329.0 227.106461 68509.0 228.108398 8383.0 235.600616 19762.0 237.090317 23331.0 238.098465 9515.0 239.079407 3970.0 239.10611 33931.0 240.113525 8434.0 241.122589 42082.0 244.620773 5108.0 249.090118 17422.0 250.098526 7576.0 251.106583 21338.0 252.115433 9063.0 253.085358 8215.0 253.121704 8214.0 264.114716 9612.0 266.127502 5521.0 267.100159 7991.0 268.108765 6010.0 269.115143 5966.0 273.61615 5634.0 279.100952 25624.0 280.107208 18102.0 280.625885 4413.0 281.083191 6107.0 281.115143 41456.0 281.614349 8582.0 282.12439 16390.0 283.095795 4537.0 283.128998 8464.0 285.111084 4316.0 288.928802 6626.0 289.126556 52823.0 289.628937 4027.0 290.639496 46399.0 294.123993 82961.0 296.14093 23289.0 296.638 472851.0 297.139587 93368.0 297.645813 77685.0 298.147705 21206.0 304.146545 17803.0 304.645355 54655.0 305.147278 14625.0 310.11673 8985.0 311.651031 6720.0 312.159119 13985517.0 312.660614 2758742.0 313.587677 6198.0 313.623199 4449.0 320.127991 5802.0 323.125092 5708.0 328.151764 7563.0 332.66925 15850.0 340.153687 7390.0 355.176575 14756.0 361.141144 4721.0 366.169647 54408.0 368.177338 5033.0 373.144165 6045.0 378.170471 15679.0 381.183197 34525.0 383.194183 31679.0 387.163879 5500.0 395.193085 7419.0 396.201172 4934.0 399.161011 17887.0 404.186646 7275.0 410.177673 9530.0 411.161957 5160.0 412.153748 9612.0 441.191467 5153.0 456.217377 53363.0 458.191284 31157.0 470.199646 7667.0 472.215759 6046.0 501.236633 78526.0 502.237244 12615.0 503.179749 4854.0 518.207703 8587.0 534.21759 25992.0 537.228149 7954.0 548.237549 6376.0 549.227905 44246.0 550.224609 9162.0 551.242798 5579.0 564.235962 8717.0 565.24646 9655.0 580.268677 521970.0 581.273438 106039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112290 PEPMASS=623.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isotetrandrine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-XZWHSSHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112290 SCANS=9856 53.186821 2571.0 58.065491 6459.0 101.429588 3400.0 115.187637 3119.0 125.477631 2818.0 135.079437 3297.0 137.059937 3139.0 146.096664 5132.0 151.075729 3381.0 162.091599 5195.0 174.091461 40029.0 176.106903 20194.0 190.086823 12075.0 191.093872 24216.0 192.101913 13188.0 204.101852 5594.0 227.107315 12875.0 237.090988 3480.0 239.106155 4791.0 256.021942 3275.0 294.122314 3718.0 381.180542 121357.0 546.227051 3980.0 549.229065 4144.0 560.237976 4008.0 576.239929 4811.0 580.267151 21477.0 591.288818 5064.0 592.272888 21959.0 623.310974 1599132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112291 PEPMASS=359.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=LITHOCHOLIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112291 SCANS=9857 55.054699 17291.0 57.070309 3512.0 63.836929 3260.0 67.05455 80501.0 68.870293 2959.0 69.070213 51024.0 73.0653 3232.0 74.928436 3473.0 79.054466 34019.0 81.070084 273015.0 83.048553 3179.0 83.085693 60607.0 85.06472 5389.0 91.054153 6671.0 93.069893 127124.0 95.08551 330380.0 97.064751 6367.0 97.101089 37564.0 99.044151 6396.0 101.059479 16765.0 105.069946 24269.0 107.085388 157754.0 109.101067 202068.0 109.10965 6666.0 111.080658 3967.0 111.116386 16076.0 115.075089 15703.0 119.085442 35953.0 121.064003 3682.0 121.101082 283798.0 123.080132 5827.0 123.116623 76782.0 127.074631 16433.0 129.0634 2840.0 131.085327 6788.0 133.100967 55255.0 135.080139 25575.0 135.116669 383668.0 137.095551 6467.0 137.132401 41344.0 139.075348 5950.0 141.090515 12059.0 145.1008 15708.0 147.116776 69070.0 149.09613 25880.0 149.13237 331059.0 151.111603 19054.0 151.148163 28813.0 153.090744 44433.0 155.106705 14093.0 157.100372 3618.0 159.116989 25218.0 161.132355 54940.0 163.112305 34124.0 163.147949 210795.0 165.091888 3349.0 165.127014 6014.0 165.163666 5291.0 167.106506 61362.0 169.121796 13787.0 173.13237 16906.0 175.110596 4204.0 175.147644 54131.0 177.127258 72103.0 177.163589 124754.0 179.105698 6244.0 181.122116 100122.0 183.137589 4370.0 185.132401 3371.0 187.147522 16098.0 189.127975 10874.0 189.163788 76342.0 191.142334 30013.0 191.179153 44500.0 193.121964 14941.0 195.137817 217997.0 199.147903 7183.0 201.162064 3640.0 203.142838 6740.0 203.179108 68219.0 205.158585 18605.0 205.194534 29376.0 207.137756 23392.0 209.153305 102997.0 213.163589 11610.0 217.15892 7287.0 217.194519 53962.0 221.153442 37973.0 223.168777 41415.0 227.179367 7003.0 231.174149 12283.0 231.210281 41546.0 235.14447 4821.0 235.169357 83421.0 237.184174 16007.0 243.210373 5209.0 245.189346 13622.0 245.226013 42275.0 249.184555 129013.0 259.208252 8274.0 259.238373 4897.0 263.199768 101760.0 263.230042 4760.0 275.200378 11846.0 277.216095 38515.0 289.21463 23023.0 299.273224 25496.0 303.233368 21105.0 323.272766 78660.0 341.283264 143469.0 359.293762 2373523.0 373.515808 3819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112292 PEPMASS=421.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=LITHOCHOLIC ACID CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112292 SCANS=9858 73.952637 3116.0 92.374977 2724.0 101.291634 2673.0 104.284569 3894.0 112.093079 2481.0 117.52993 2815.0 148.956528 27204.0 196.306717 2775.0 216.943954 17832.0 284.932617 35480.0 331.830719 2596.0 352.918304 11671.0 375.290375 680076.0 378.154877 2923.0 393.299896 3218.0 404.57901 2974.0 421.295898 34235.0 557.766602 2611.0 579.82428 3537.0 682.716919 2506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112293 PEPMASS=375.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=LITHOCHOLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112293 SCANS=9859 61.82468 2620.0 63.074951 2670.0 66.74646 4136.0 82.405937 3823.0 82.471764 2952.0 102.956734 19928.0 119.849358 2525.0 160.952621 2819.0 167.579193 2877.0 182.165375 3251.0 238.931458 10790.0 264.691559 2834.0 330.262756 3143.0 362.76059 2834.0 375.290771 5718109.0 377.20697 3763.0 393.303009 38876.0 568.309021 3202.0 770.764343 3305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112294 PEPMASS=378.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)(1-hydroxy-9,10-dioxo(2-anthryl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1O)C(=O)c1ccccc1C2=O INCHI=InChI=1S/C21H12ClNO4/c22-11-5-7-12(8-6-11)23-21(27)16-10-9-15-17(20(16)26)19(25)14-4-2-1-3-13(14)18(15)24/h1-10,26H,(H,23,27) INCHIAUX=ZVNXMCBLBISSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112294 SCANS=9860 58.981682 2740.0 68.495621 2614.0 95.695793 2718.0 104.296883 2447.0 104.33696 2699.0 139.054321 3709.0 167.049286 19769.0 211.729034 3211.0 223.040314 5024.0 251.033646 1185998.0 269.044159 2057941.0 360.043762 3808.0 378.052185 217496.0 378.097321 13809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112295 PEPMASS=376.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)(1-hydroxy-9,10-dioxo(2-anthryl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1O)C(=O)c1ccccc1C2=O INCHI=InChI=1S/C21H12ClNO4/c22-11-5-7-12(8-6-11)23-21(27)16-10-9-15-17(20(16)26)19(25)14-4-2-1-3-13(14)18(15)24/h1-10,26H,(H,23,27) INCHIAUX=ZVNXMCBLBISSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112295 SCANS=9861 60.556862 5562.0 60.988918 4016.0 63.920189 4245.0 71.181892 7345.0 79.825073 4180.0 82.423882 4481.0 102.921318 4639.0 116.013924 8759.0 126.011658 17623.0 126.994377 5688.0 151.990952 73367.0 194.038422 7547.0 195.045181 440807.0 207.98732 18792.0 210.032837 11044.0 222.031433 5776.0 223.040222 7915368.0 330.029602 6864.0 333.031891 9012.0 341.065094 5542.0 358.030487 7661.0 374.165039 5593.0 375.033905 32716.0 376.03833 21368308.0 377.926086 6267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112296 PEPMASS=500.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinol yl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C26H21N3O5/c30-24(28-18-10-11-22-23(12-18)34-16-33-22)15-29-21-9-5-4-8-19(21)20(13-25(29)31)26(32)27-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32)(H,28,30) INCHIAUX=CVIIZIOAYADPTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112296 SCANS=9862 57.34848 2392.0 68.284103 2711.0 68.900787 2649.0 69.449921 2847.0 73.954323 2522.0 82.396591 3358.0 90.487343 2568.0 92.379051 2781.0 104.283684 3278.0 108.045509 5783.0 111.800301 3185.0 118.65593 3625.0 122.024719 80050.0 128.050568 4608.0 136.040817 18515.0 136.785751 2861.0 144.045166 15248.0 148.040039 4327.0 158.048141 14007.0 158.061096 15163.0 164.613342 3309.0 176.071625 3717.0 184.042084 3640.0 198.056381 47358.0 202.050186 4909.0 209.020966 6429.0 245.109329 3399.0 247.124146 60748.0 261.102875 20781.0 263.117645 3898.0 277.096588 19131.0 291.114563 10510.0 317.093353 5713.0 321.088104 43378.0 323.104218 22535.0 454.140961 761046.0 500.148132 14071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112297 PEPMASS=454.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinol yl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C26H21N3O5/c30-24(28-18-10-11-22-23(12-18)34-16-33-22)15-29-21-9-5-4-8-19(21)20(13-25(29)31)26(32)27-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32)(H,28,30) INCHIAUX=CVIIZIOAYADPTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112297 SCANS=9863 65.998016 3903.0 66.746559 3361.0 73.78878 3358.0 73.956833 3583.0 73.969383 2863.0 82.401093 3592.0 92.050697 12317.0 94.029556 17838.0 104.050087 3665.0 108.045547 63768.0 115.05526 14270.0 116.050667 38576.0 118.03019 4446.0 120.045509 6053.0 122.024834 554948.0 124.040497 11124.0 128.050598 62003.0 130.066071 66911.0 132.045441 19785.0 133.028946 10508.0 134.024643 37853.0 135.070267 3489.0 136.040314 139088.0 142.030182 4202.0 142.066071 14275.0 143.061523 5756.0 144.045517 188042.0 144.058289 6548.0 144.08197 4173.0 145.076859 3620.0 146.024765 4426.0 147.032318 5708.0 148.040405 36283.0 148.077011 3664.0 149.012329 4557.0 156.069763 33834.0 158.048264 82266.0 158.061279 156422.0 160.040298 39775.0 169.076965 19195.0 172.040649 14286.0 176.071472 24585.0 184.040482 65030.0 186.056076 15769.0 198.056137 355983.0 202.051147 29745.0 209.914642 7198.0 221.840698 3636.0 245.108749 21102.0 247.124069 448500.0 249.103287 14287.0 261.103455 98839.0 263.119293 45670.0 275.083527 6913.0 277.098175 122448.0 277.130127 7482.0 291.113586 136657.0 291.149445 6302.0 293.093475 29489.0 317.09314 108445.0 321.087952 559387.0 323.103638 350153.0 454.141144 2845473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112298 PEPMASS=456.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinol yl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C26H21N3O5/c30-24(28-18-10-11-22-23(12-18)34-16-33-22)15-29-21-9-5-4-8-19(21)20(13-25(29)31)26(32)27-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32)(H,28,30) INCHIAUX=CVIIZIOAYADPTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112298 SCANS=9864 62.58746 2221.0 76.653481 2977.0 91.054291 212347.0 92.358391 3259.0 135.073135 3051.0 137.046936 9552.0 180.080978 6114.0 193.391281 2671.0 218.096054 30053.0 222.077026 2891.0 233.10701 5563.0 261.099823 4659.0 279.111572 12287.0 291.112152 170406.0 319.106995 837270.0 320.112152 9893.0 332.138641 3668.0 456.180969 23823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112299 PEPMASS=478.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinol yl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C26H21N3O5/c30-24(28-18-10-11-22-23(12-18)34-16-33-22)15-29-21-9-5-4-8-19(21)20(13-25(29)31)26(32)27-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32)(H,28,30) INCHIAUX=CVIIZIOAYADPTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112299 SCANS=9865 51.273861 2677.0 55.724239 3155.0 60.53397 3045.0 68.477188 2730.0 68.581444 2765.0 77.176193 2900.0 79.61895 2544.0 82.094917 2548.0 91.054207 13123.0 104.279442 3097.0 106.836739 3118.0 180.800949 3862.0 208.413696 13637.0 291.112183 4233.0 383.580048 3144.0 389.017456 3618.0 442.112976 3153.0 460.125275 12885.0 478.136627 3845842.0 480.852905 4714.0 496.148376 5043.0 500.116516 3312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112300 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sumaresinolic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1 INCHI=InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 INCHIAUX=KLHSKTMVSOWVLD-PCPVNUTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112300 SCANS=9866 57.31287 2754.0 92.374748 4342.0 103.158836 3293.0 105.205978 3129.0 114.479156 2812.0 134.816254 3466.0 209.797256 6451.0 218.872559 3211.0 279.298004 2992.0 359.137604 3219.0 423.314331 3223.0 425.33432 6360.0 473.354553 5045880.0 476.064606 4010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112301 PEPMASS=455.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sumaresinolic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1 INCHI=InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 INCHIAUX=KLHSKTMVSOWVLD-PCPVNUTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112301 SCANS=9867 55.05447 4634.0 57.06995 4468.0 60.530281 3535.0 67.054169 21217.0 69.070137 25995.0 71.589996 3037.0 79.053947 5187.0 81.070068 58277.0 83.085747 28789.0 85.064774 3884.0 91.053886 7800.0 93.070061 34390.0 95.085541 172534.0 96.991959 3618.0 97.100616 8160.0 105.069748 36058.0 107.085442 96757.0 109.10112 176934.0 111.080383 31100.0 111.115936 7480.0 113.09539 6950.0 119.085487 129052.0 121.101097 122383.0 123.116676 55385.0 123.471817 3660.0 127.111549 12305.0 131.084625 12500.0 133.101059 125816.0 135.079697 14028.0 135.106018 3845.0 135.116714 108110.0 137.095718 7910.0 137.13176 17925.0 139.074493 3554.0 145.101044 55304.0 147.116745 99242.0 149.132446 92573.0 151.110901 5622.0 151.146744 5571.0 153.089767 17913.0 157.100998 5119.0 159.116669 80043.0 161.118759 5668.0 161.132294 91839.0 163.110504 6253.0 163.133911 5544.0 163.147919 129023.0 165.090332 3219.0 165.127838 4499.0 171.115753 15102.0 172.817123 3613.0 173.132446 61534.0 175.131805 5604.0 175.147888 112111.0 177.126602 8116.0 177.163742 184788.0 179.104935 4229.0 179.142349 18567.0 185.1315 22281.0 187.147934 159429.0 189.163559 415302.0 191.161423 4194.0 191.179306 95716.0 193.122925 3771.0 193.157471 20393.0 195.173111 3760.0 199.148438 23275.0 201.163574 265971.0 203.17926 359336.0 205.158768 87491.0 205.194168 46955.0 207.137756 5895.0 207.174408 70100.0 213.163086 26054.0 215.178955 127748.0 217.158798 29099.0 217.194946 38063.0 219.137054 3714.0 219.174133 92204.0 219.210083 5661.0 221.152649 12803.0 221.189941 44433.0 225.163025 3570.0 227.178635 18489.0 229.194916 111732.0 231.174057 21865.0 231.210052 7270.0 233.152405 4261.0 233.190247 50497.0 235.168884 55156.0 235.19606 4486.0 235.20433 4600.0 241.19397 31922.0 243.210358 87202.0 245.189407 12975.0 245.226105 3813.0 247.168198 83693.0 247.203979 25271.0 249.184952 48800.0 253.193939 6800.0 255.2099 57022.0 257.225586 8085.0 259.170471 4553.0 259.205048 7124.0 261.184479 46686.0 261.220245 177978.0 267.208221 5940.0 273.183746 21538.0 273.220337 30868.0 275.200378 81823.0 281.224854 13875.0 283.242401 15793.0 285.21936 3646.0 287.199432 26407.0 295.241211 7100.0 297.260559 6854.0 299.200348 13096.0 301.215546 18801.0 307.238739 5072.0 313.215759 5165.0 315.229706 12786.0 323.273315 6301.0 327.230835 12943.0 329.247253 23144.0 341.248322 33418.0 343.26181 37427.0 349.289185 4034.0 353.247589 7020.0 355.25885 6299.0 367.259857 12521.0 369.278259 4246.0 381.276978 4844.0 391.335388 140608.0 393.351135 6172.0 395.292267 20071.0 409.345764 797960.0 411.361328 77182.0 419.326996 25134.0 437.340637 861423.0 455.351379 2003162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112302 PEPMASS=517.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sumaresinolic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1 INCHI=InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 INCHIAUX=KLHSKTMVSOWVLD-PCPVNUTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112302 SCANS=9868 55.16238 2654.0 65.305496 2667.0 74.993881 3265.0 83.412216 2358.0 88.246658 2527.0 90.163353 2415.0 97.782211 2979.0 104.287239 2971.0 127.707703 2641.0 185.398911 2514.0 187.463837 2969.0 471.347748 337919.0 485.158691 4681.0 517.190613 23786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112303 PEPMASS=473.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sumaresinolic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1 INCHI=InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 INCHIAUX=KLHSKTMVSOWVLD-PCPVNUTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112303 SCANS=9869 64.829529 3219.0 67.054321 7002.0 69.070137 7154.0 71.558403 2661.0 72.663292 3033.0 73.944283 3519.0 81.07003 32623.0 83.085564 5347.0 85.248428 2699.0 91.65435 3217.0 92.366913 3455.0 93.069298 13757.0 95.085564 113023.0 99.08046 3845.0 101.349426 2752.0 105.06929 14935.0 107.085243 34524.0 108.772003 3009.0 109.101097 79280.0 111.116257 5032.0 119.085381 55272.0 121.101013 46935.0 123.116814 29023.0 133.064285 15490.0 133.100861 31571.0 135.080338 35152.0 135.116577 46495.0 137.095642 17237.0 137.131943 5077.0 145.100754 18872.0 147.116425 29012.0 149.095749 6801.0 149.132431 46841.0 151.111862 4295.0 152.323349 3131.0 159.116364 34787.0 161.132858 25386.0 163.112076 4115.0 163.14801 47485.0 165.162903 4453.0 171.116302 3411.0 173.13179 19031.0 175.147888 39071.0 177.126373 16278.0 177.163589 110865.0 179.142456 6387.0 185.131592 12482.0 185.374741 3092.0 187.14801 68506.0 189.163544 110423.0 191.161087 3887.0 191.179199 74221.0 199.147491 4321.0 201.163803 29572.0 203.145187 5497.0 203.179352 217131.0 205.137039 6591.0 205.158646 188358.0 205.193161 57580.0 207.173569 12413.0 213.163376 14200.0 215.179688 12555.0 217.157837 17291.0 217.194321 11934.0 219.174332 37258.0 227.178131 5524.0 231.174606 33904.0 231.210007 3448.0 233.188705 12092.0 235.169022 5991.0 245.188782 6674.0 249.184113 3759.0 257.225586 3512.0 320.172638 3225.0 329.585968 3581.0 391.334351 36132.0 409.345795 911245.0 427.355316 33715.0 437.340698 175936.0 437.408691 5961.0 452.831848 6213.0 455.351349 499325.0 473.361908 583335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112304 PEPMASS=425.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(4-methylphenyl)methyl]chromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H18O6/c1-14-10-12-15(13-11-14)20(21-23(27)16-6-2-4-8-18(16)31-25(21)29)22-24(28)17-7-3-5-9-19(17)32-26(22)30/h2-13,20,27-28H,1H3 INCHIAUX=WFUFWBKEAWXSJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112304 SCANS=9870 66.751633 2623.0 68.995888 3473.0 86.668701 2532.0 87.686119 2426.0 90.022949 2232.0 92.39238 2754.0 94.672729 2398.0 101.280403 2325.0 102.918228 2722.0 104.303551 2453.0 112.42556 2887.0 112.98555 4632.0 117.034752 2460.0 118.993103 2750.0 119.056007 2452.0 161.024567 258155.0 182.222763 2335.0 204.990417 3043.0 208.802444 10203.0 242.986557 10171.0 267.019928 2488.0 404.976562 59558.0 424.980164 57521.0 425.108154 2707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112305 PEPMASS=427.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(4-methylphenyl)methyl]chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H18O6/c1-14-10-12-15(13-11-14)20(21-23(27)16-6-2-4-8-18(16)31-25(21)29)22-24(28)17-7-3-5-9-19(17)32-26(22)30/h2-13,20,27-28H,1H3 INCHIAUX=WFUFWBKEAWXSJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112305 SCANS=9871 55.124889 2991.0 59.962341 2646.0 63.394852 3390.0 68.998009 3038.0 69.128036 2966.0 73.954712 3663.0 82.397949 3729.0 91.054413 6334.0 117.069656 53633.0 118.653633 3575.0 121.028328 53752.0 136.218262 2944.0 141.608902 2790.0 143.049149 12999.0 145.064682 24061.0 149.023193 55316.0 163.038757 2009588.0 169.100708 16762.0 175.617661 3035.0 189.054138 4163.0 191.033539 293417.0 197.095474 62772.0 219.080368 6085.0 237.090042 28188.0 247.075104 19709.0 265.085449 2877338.0 313.32547 3097.0 427.115662 54956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112306 PEPMASS=449.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(4-methylphenyl)methyl]chromen-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H18O6/c1-14-10-12-15(13-11-14)20(21-23(27)16-6-2-4-8-18(16)31-25(21)29)22-24(28)17-7-3-5-9-19(17)32-26(22)30/h2-13,20,27-28H,1H3 INCHIAUX=WFUFWBKEAWXSJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112306 SCANS=9872 61.625549 2423.0 65.280144 2850.0 82.399902 3228.0 92.381798 2867.0 185.020752 869047.0 203.03157 15339.0 226.04686 42631.0 283.042419 3172.0 287.067291 364173.0 328.092804 12728.0 449.098633 436961.0 449.209412 14075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112307 PEPMASS=193.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-acetyl-2H,3H,4H-benzo[b]1,4-dioxepin CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc2c(c1)OCCCO2 INCHI=InChI=1S/C11H12O3/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3 INCHIAUX=VGRSZNPWUZDPCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112307 SCANS=9873 95.048737 10011.0 99.985878 2072.0 105.069946 2973.0 106.991508 3190.0 107.959442 3812.0 109.02829 4342.0 111.043953 2423.0 123.043617 17569.0 123.080017 4409.0 125.963943 3012.0 138.715347 2324.0 146.974274 12357.0 147.023132 2575.0 151.061127 4511.0 151.074936 124679.0 155.000137 2258.0 165.033112 16955.0 169.084885 3516.0 169.989822 16731.0 193.08548 1273334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112308 PEPMASS=483.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-2H-1,3-dioxoleno[4,5-g]chr omane-7-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC1(C)OC)OCO3 INCHI=InChI=1S/C24H28O9/c1-7-30-23(25)21-20(13-8-18(26-3)22(28-5)19(9-13)27-4)14-10-16-17(32-12-31-16)11-15(14)33-24(21,2)29-6/h8-11,20-21H,7,12H2,1-6H3 INCHIAUX=LZOPSNNPWYXREB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112308 SCANS=9874 64.574387 2889.0 64.977493 2842.0 66.753181 3668.0 68.902977 2911.0 80.948059 5921.0 81.439217 3261.0 85.062523 2846.0 99.718567 3652.0 118.678291 4660.0 143.828781 3581.0 167.067642 246692.0 195.064926 43819.0 196.067688 4038.0 205.828079 3044.0 208.096497 3517.0 208.714951 6155.0 208.734863 4112.0 236.653305 3472.0 275.668182 3609.0 276.154816 3542.0 288.922302 4300.0 339.083282 318694.0 342.220032 3375.0 345.129242 3950.0 357.092804 5547.0 370.555145 3737.0 380.110168 15468.0 383.981628 16712.0 384.986237 4246.0 385.979401 5801.0 395.843201 4417.0 421.468445 17625.0 421.964203 14550.0 429.968781 4550.0 430.472565 17614.0 430.969208 23359.0 438.977417 30355.0 439.4776 74213.0 439.974518 77175.0 441.979767 13142.0 442.476715 7696.0 448.484222 4326.0 448.9823 7914.0 450.483826 15809.0 450.985657 26082.0 451.484619 37682.0 462.493866 5987.0 462.991241 7136.0 468.139465 7266.0 483.161774 5038888.0 501.171814 94448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112309 PEPMASS=460.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-2H-1,3-dioxoleno[4,5-g]chr omane-7-carboxylate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC1(C)OC)OCO3 INCHI=InChI=1S/C24H28O9/c1-7-30-23(25)21-20(13-8-18(26-3)22(28-5)19(9-13)27-4)14-10-16-17(32-12-31-16)11-15(14)33-24(21,2)29-6/h8-11,20-21H,7,12H2,1-6H3 INCHIAUX=LZOPSNNPWYXREB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112309 SCANS=9875 60.29277 2242.0 61.89854 2414.0 92.393562 2999.0 111.283096 2559.0 118.676231 3024.0 121.767059 2965.0 136.242065 2612.0 175.064316 2479.0 195.064819 4256.0 285.075195 122995.0 301.07016 10178.0 307.060547 4966.0 309.076202 26301.0 315.085144 17044.0 316.092834 42208.0 323.092682 12628.0 325.070679 11241.0 336.063995 4897.0 339.086761 20622.0 340.096588 3036.0 351.085938 165962.0 354.106903 3759.0 355.117065 670648.0 367.079712 60751.0 382.104095 273535.0 428.144775 25564.0 436.978851 15871.0 448.487244 4564.0 460.173584 24883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112310 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isotretinoin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14- INCHIAUX=SHGAZHPCJJPHSC-XFYACQKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112310 SCANS=9876 54.579689 2693.0 55.018459 4083.0 55.05471 42779.0 57.070358 32706.0 60.54195 3320.0 61.385719 2787.0 67.054672 60439.0 67.826576 3567.0 69.070259 50771.0 71.049316 3739.0 71.085854 6981.0 79.054512 48599.0 81.070137 64214.0 81.430817 2885.0 83.085793 36848.0 85.065117 5392.0 86.738068 2810.0 91.054367 71244.0 93.069923 58987.0 95.048691 4515.0 95.085487 64401.0 97.064583 12719.0 97.100937 5008.0 101.664383 2801.0 104.293533 4090.0 105.069801 164495.0 107.04879 11574.0 107.085457 29056.0 109.064919 3531.0 109.101112 24308.0 111.080193 15107.0 117.069763 123071.0 119.085449 74756.0 121.065063 24542.0 121.074371 2547.0 121.100937 16573.0 123.080116 17553.0 123.116417 3430.0 129.069717 79078.0 130.076797 3724.0 131.085464 208530.0 131.09671 6655.0 133.053299 3898.0 133.064682 108277.0 133.101273 37451.0 133.585144 3054.0 135.079926 23106.0 135.116409 17765.0 137.096268 3560.0 141.069809 5136.0 143.085388 67662.0 145.064926 7017.0 145.101044 85400.0 147.080261 111382.0 147.116669 56485.0 149.096634 5364.0 149.132141 6090.0 153.091003 6196.0 155.085297 11937.0 157.101135 50576.0 158.108368 2907.0 159.080383 6317.0 159.116776 55142.0 161.096268 30279.0 161.132324 101524.0 163.111237 6938.0 167.086151 6494.0 167.106934 5432.0 169.100739 12741.0 171.116547 48743.0 173.132309 249119.0 175.111282 18450.0 175.148041 28181.0 177.126907 18610.0 179.107117 4948.0 181.100769 11986.0 183.116364 17775.0 185.095459 14193.0 185.114975 5419.0 185.132355 88994.0 187.111801 64177.0 187.147766 85446.0 189.127319 27813.0 189.164032 4761.0 191.142853 24700.0 193.12291 3667.0 195.116547 16325.0 197.131424 11392.0 199.111893 12886.0 199.148178 59198.0 201.127396 15165.0 201.163071 5407.0 203.142792 135286.0 205.158157 3831.0 209.131989 32905.0 213.126205 22168.0 213.162979 11290.0 217.12294 3548.0 217.157593 22456.0 219.137299 6860.0 223.147644 19269.0 226.18454 3168.0 227.142014 24619.0 231.136581 5528.0 237.162354 3218.0 239.178864 11560.0 241.194183 21419.0 245.153641 27882.0 245.224792 5899.0 255.210464 68564.0 259.169403 13937.0 259.204895 21439.0 265.194763 63907.0 273.18631 4879.0 273.220581 177919.0 283.205017 341816.0 299.865967 3499.0 301.215607 2418930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112311 PEPMASS=484.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c1 INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-19(2)23(14-18)29-25(31)17-30-24-11-7-6-10-21(24)22(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=RWFRMMLTTTXIFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112311 SCANS=9877 59.69939 2642.0 60.543591 2963.0 73.958588 2735.0 92.38681 3730.0 96.991997 3633.0 108.23391 3199.0 116.050499 16677.0 120.08213 21366.0 128.050491 10843.0 130.065887 13609.0 132.045364 16063.0 141.944275 2979.0 144.045395 100514.0 156.069672 4137.0 158.048264 21683.0 158.061264 36410.0 160.040741 32922.0 160.076233 11003.0 176.071732 12506.0 184.039444 36537.0 202.04982 3396.0 208.527954 10741.0 245.107971 4774.0 247.123871 113351.0 261.102875 28933.0 263.118561 11789.0 277.098755 15878.0 291.113892 29972.0 305.129333 95179.0 317.093872 5321.0 323.103943 76579.0 370.013062 2833.0 438.182343 1137613.0 484.1828 3386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112312 PEPMASS=438.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c1 INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-19(2)23(14-18)29-25(31)17-30-24-11-7-6-10-21(24)22(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=RWFRMMLTTTXIFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112312 SCANS=9878 56.273861 3253.0 57.992699 3349.0 61.724831 2930.0 79.292198 3181.0 86.088837 2826.0 92.049942 5031.0 102.034309 6580.0 104.050133 5684.0 104.29319 2827.0 115.054749 22965.0 116.050377 52449.0 118.029266 3538.0 120.08165 99988.0 120.760963 3184.0 128.050354 69769.0 130.057037 3159.0 130.066086 72586.0 132.045135 66577.0 139.505524 3534.0 142.065521 14142.0 143.06041 6564.0 144.045197 483423.0 144.08075 12951.0 145.052475 4036.0 146.060669 13430.0 148.077011 5452.0 156.068649 29682.0 158.047592 78360.0 158.060608 192483.0 160.026245 5843.0 160.040115 123624.0 160.076233 49278.0 169.076324 14349.0 172.039597 14499.0 176.071014 40635.0 184.039932 153791.0 186.055893 6895.0 202.050278 22688.0 222.977966 3284.0 232.099457 4196.0 245.108337 25722.0 247.123764 503305.0 248.107239 3536.0 249.103104 15321.0 259.12326 18068.0 261.10318 115720.0 263.118378 44243.0 277.097565 86700.0 291.11377 169056.0 293.093719 30268.0 305.129211 639086.0 317.092926 53057.0 323.103455 487662.0 335.105591 4429.0 392.192169 4012.0 395.175049 3601.0 428.127655 3772.0 438.182159 2788530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112313 PEPMASS=462.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c1 INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-19(2)23(14-18)29-25(31)17-30-24-11-7-6-10-21(24)22(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=RWFRMMLTTTXIFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112313 SCANS=9879 60.143921 3179.0 82.399673 4479.0 91.054466 23728.0 92.380653 6056.0 97.344704 3329.0 208.438538 7323.0 208.458664 6535.0 291.112518 3596.0 319.107208 6347.0 341.091827 12676.0 442.663483 3221.0 444.164124 22343.0 459.609222 4337.0 462.178192 7066148.0 462.678558 16886.0 464.77478 4166.0 480.190216 12100.0 484.159912 6480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112314 PEPMASS=440.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c1 INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-19(2)23(14-18)29-25(31)17-30-24-11-7-6-10-21(24)22(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=RWFRMMLTTTXIFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112314 SCANS=9880 51.022839 2361.0 66.416687 2431.0 82.029167 3603.0 84.834099 2635.0 91.054352 493895.0 91.445908 2995.0 104.288048 3517.0 151.52272 2687.0 153.009689 2620.0 180.08075 30088.0 199.050522 3326.0 218.096359 63287.0 232.07518 4831.0 233.107086 18297.0 249.647385 2731.0 257.249756 3102.0 261.101593 14687.0 279.112457 22655.0 291.112244 358819.0 319.107208 1892216.0 332.139008 26632.0 356.940002 3226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112315 PEPMASS=230.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-indol-3-yl-5-methyl-1,3-thiazole-2-ylamine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1sc(=N)[nH]c1-c1c[nH]c2ccccc12 INCHI=InChI=1S/C12H11N3S/c1-7-11(15-12(13)16-7)9-6-14-10-5-3-2-4-8(9)10/h2-6,14H,1H3,(H2,13,15) INCHIAUX=AKUYDFUNKPADCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112315 SCANS=9881 54.354622 3125.0 66.38089 2815.0 70.995613 3253.0 73.954826 2667.0 88.022003 2899.0 95.088287 2688.0 105.90464 3097.0 112.897873 2587.0 113.016808 62151.0 113.034462 447227.0 117.057426 3732.0 118.065033 921742.0 127.305222 3422.0 130.065796 4362.0 141.177505 2833.0 144.080963 27991.0 154.064789 30528.0 155.072968 37343.0 170.083618 23534.0 171.091568 98146.0 172.100021 3532.0 173.029709 6914.0 187.086014 19759.0 188.052689 166106.0 196.088074 4317.0 197.094421 28456.0 203.063629 75042.0 211.969482 4756.0 212.080795 16940.0 213.046509 5676.0 213.067032 5385.0 215.051392 19171.0 229.17453 6759.0 230.074127 6455114.0 230.981293 5883.0 348.024017 3275.0 397.595093 2808.0 429.457245 3152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112316 PEPMASS=303.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=TAXIFOLIN CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112316 SCANS=9882 50.727509 3186.0 57.033981 39005.0 61.04451 3003.0 65.002907 18057.0 67.507927 2875.0 71.221542 3024.0 81.034592 4000.0 83.013512 48709.0 94.578392 2455.0 95.013847 5538.0 107.013863 16059.0 108.021637 6649.0 109.029373 26620.0 111.008614 7088.0 121.02932 15458.0 123.045097 34325.0 124.016823 3163.0 125.024422 1725961.0 137.024109 30356.0 139.040268 13434.0 147.045349 10482.0 149.024246 81603.0 150.03241 36430.0 151.003586 134341.0 151.039978 115832.0 152.011444 46613.0 153.019287 136450.0 160.051758 3313.0 161.024216 18751.0 161.060303 4759.0 163.004013 5010.0 165.055038 5422.0 166.924774 6169.0 169.014511 3906.0 171.044815 6020.0 173.060791 13605.0 174.032364 27718.0 175.039948 246884.0 177.019211 549502.0 178.998489 237910.0 181.014435 40813.0 188.047546 19843.0 189.055695 65423.0 191.034546 10969.0 193.05043 54734.0 197.060471 10854.0 199.040131 119415.0 201.019028 41746.0 209.68895 3299.0 213.055695 18295.0 215.034012 11356.0 215.070618 4872.0 216.043015 29593.0 217.05043 207330.0 219.029312 16384.0 230.059052 4257.0 231.066116 31994.0 235.06221 7261.0 241.050461 138358.0 242.025223 3285.0 242.261948 3515.0 243.029739 31321.0 250.973679 2851.0 257.045471 28028.0 259.060944 179035.0 275.056091 209430.0 285.040344 2566858.0 303.050781 692198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112317 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TAXIFOLIN CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112317 SCANS=9883 54.682812 2626.0 61.82365 2504.0 66.739563 2582.0 73.951973 2707.0 92.375938 3867.0 95.04953 5067.0 102.533363 2694.0 111.043953 23431.0 121.02832 5717.0 123.04393 365486.0 127.038834 14702.0 133.028442 5230.0 135.043777 4560.0 137.02298 3962.0 139.038895 24437.0 149.023224 472753.0 150.031143 13093.0 151.038635 35922.0 153.018112 916820.0 154.026138 3085.0 157.064987 2743.0 161.023132 40128.0 163.267044 2537.0 167.033691 99530.0 167.302231 2879.0 175.038773 3666.0 179.033859 60177.0 185.060059 13302.0 195.028549 299526.0 203.033951 19276.0 213.054443 55871.0 217.04953 4855.0 231.064804 398388.0 241.048965 42291.0 258.051697 10939.0 259.059662 1001968.0 263.905334 4234.0 273.039398 5079.0 281.869873 5432.0 287.054474 421277.0 290.962341 2606.0 305.064819 545700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112318 PEPMASS=607.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=TAXIFOLIN CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112318 SCANS=9884 62.398609 3424.0 66.38604 2485.0 92.393112 2825.0 104.305168 3823.0 108.94323 2857.0 111.321007 2566.0 125.02401 41678.0 146.642303 2643.0 153.018982 5685.0 157.998764 3442.0 175.039993 5969.0 177.019196 16694.0 178.998672 5405.0 209.72821 5868.0 217.050827 4281.0 285.0401 69729.0 303.05072 176678.0 364.992828 2921.0 573.475708 2675.0 620.406372 3276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112319 PEPMASS=367.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Umbelliprenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ INCHIAUX=GNMUGVNEWCZUAA-WOWYBKFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112319 SCANS=9885 55.054859 13537.0 57.070492 11745.0 67.054649 27943.0 69.070343 41306.0 74.64325 3038.0 79.054718 13904.0 80.046837 2794.0 81.070236 111751.0 82.091614 2749.0 83.085876 16626.0 91.054253 13432.0 92.355377 4633.0 93.070129 35510.0 95.085701 176653.0 97.101212 17181.0 107.049263 20943.0 107.08551 47552.0 109.10125 207270.0 111.116791 12863.0 119.049072 33321.0 121.10128 69701.0 123.116791 123339.0 135.116913 94320.0 137.132599 48238.0 149.132568 147821.0 149.14563 6612.0 159.044785 16617.0 163.039062 2645638.0 163.147125 23989.0 173.059647 37346.0 175.039139 34997.0 177.164566 12608.0 179.179474 6515.0 187.038925 12055.0 187.075241 10863.0 189.054611 124751.0 189.090515 17119.0 199.038925 26549.0 201.054306 29752.0 203.07019 13534.0 205.195053 267710.0 213.054779 18829.0 215.070084 166029.0 229.087234 16684.0 231.101456 55781.0 241.08812 3941.0 243.102188 16264.0 245.117783 3564.0 255.10144 43035.0 257.118164 7234.0 269.117584 13390.0 271.133301 14805.0 283.132111 6333.0 285.148529 23433.0 297.149506 6907.0 299.164856 6746.0 309.184631 20328.0 311.163879 17901.0 322.310181 6582.0 337.14035 4818.0 365.409149 3886.0 367.226654 3474036.0 369.054474 4463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112320 PEPMASS=389.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Umbelliprenin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ INCHIAUX=GNMUGVNEWCZUAA-WOWYBKFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112320 SCANS=9886 104.191818 2930.0 157.936478 3630.0 184.888672 21648.0 185.020844 175741.0 187.221924 2846.0 252.875275 16865.0 320.861481 6401.0 329.51004 3079.0 387.231171 4032.0 389.208405 4517059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112321 PEPMASS=365.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Umbelliprenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ INCHIAUX=GNMUGVNEWCZUAA-WOWYBKFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112321 SCANS=9887 50.36636 2261.0 57.06823 1970.0 60.529449 2097.0 80.716843 2330.0 82.388512 2573.0 86.322563 2438.0 103.765411 2347.0 104.038963 2496.0 157.956314 2668.0 174.032654 4212.0 206.022079 3521.0 227.071182 4601.0 228.079361 10139.0 297.153259 14005.0 365.211945 279811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112322 PEPMASS=445.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[2-(4-bromophenoxy)acetylamino]-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc(Br)cc1 INCHI=InChI=1S/C21H21BrN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25) INCHIAUX=QXXNZCQTGAOJIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112322 SCANS=9888 56.654781 2916.0 82.097794 3436.0 82.395813 3065.0 102.054466 3105.0 117.057297 7300.0 118.064407 13760.0 130.065109 265062.0 131.072388 19408.0 132.080795 26278.0 142.065216 23489.0 143.072952 52819.0 144.08078 161081.0 146.059753 13089.0 154.064926 69723.0 155.072647 4278.0 156.067719 11292.0 156.08046 29109.0 156.964218 16070.0 157.075516 19569.0 157.088486 4505.0 158.083786 162107.0 159.067657 10817.0 159.091675 74467.0 160.075897 25319.0 169.076187 3163.0 170.059937 134300.0 170.084686 3921.0 171.091537 363382.0 172.099579 40272.0 173.083511 4581.0 174.091293 37702.0 181.075577 18176.0 182.060104 11560.0 182.083466 70977.0 183.067749 40489.0 183.091248 116005.0 184.075729 26168.0 184.940735 4035.0 184.959488 135045.0 185.070862 77431.0 188.069443 24145.0 199.086304 53413.0 200.094299 124882.0 216.101746 301571.0 227.080917 12080.0 265.800018 3098.0 314.01593 6769.0 328.01651 4658.0 344.026093 12458.0 353.028595 33770.0 354.010834 16434.0 371.038635 2016485.0 381.021637 18612.0 399.033417 787892.0 427.064911 31051.0 445.075287 661431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112323 PEPMASS=467.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[2-(4-bromophenoxy)acetylamino]-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc(Br)cc1 INCHI=InChI=1S/C21H21BrN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25) INCHIAUX=QXXNZCQTGAOJIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112323 SCANS=9889 50.601929 3059.0 66.738678 2925.0 79.585388 2912.0 104.274147 3077.0 128.506577 3043.0 130.065308 38326.0 130.536667 2784.0 131.068329 6729.0 161.529999 2998.0 187.168213 2946.0 223.084778 3078.0 237.121399 3487.0 466.549042 27652.0 467.057312 4602547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112324 PEPMASS=443.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[2-(4-bromophenoxy)acetylamino]-3-indol-3-ylpropanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc(Br)cc1 INCHI=InChI=1S/C21H21BrN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25) INCHIAUX=QXXNZCQTGAOJIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112324 SCANS=9890 74.806396 2672.0 78.918602 115395.0 78.923553 6027.0 83.982513 2558.0 89.677628 2722.0 92.388657 3554.0 96.009132 33578.0 102.956863 14456.0 104.295761 3959.0 105.577721 2930.0 112.985107 3808.0 126.601379 2970.0 130.992111 4281.0 138.134735 2642.0 169.960587 3553.0 170.945114 1188635.0 183.97644 43268.0 193.961884 4121.0 194.988876 4694.0 209.956482 25088.0 211.97168 323639.0 223.971649 36220.0 227.96579 35195.0 238.93158 11245.0 239.966965 39509.0 242.98555 5602.0 249.950912 3881.0 255.99794 46825.0 266.953613 3263.0 266.997955 3160.0 267.961426 616454.0 271.107605 5600.0 292.98407 6221.0 306.91568 11443.0 314.003296 516496.0 356.976776 3843.0 358.980804 3572.0 373.977783 3371.0 397.019592 11586.0 402.975464 4452.0 422.982452 11311.0 424.966095 5224.0 442.981628 85244.0 443.060333 595069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112325 PEPMASS=489.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[2-(4-bromophenoxy)acetylamino]-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc(Br)cc1 INCHI=InChI=1S/C21H21BrN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25) INCHIAUX=QXXNZCQTGAOJIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112325 SCANS=9891 50.484039 2143.0 51.064041 2497.0 61.15699 2486.0 76.930008 2673.0 78.918587 32972.0 96.009361 12738.0 136.217606 2463.0 148.957123 19657.0 170.945053 341592.0 183.976242 10801.0 192.891373 2450.0 211.97142 90122.0 216.945526 8361.0 223.972122 10619.0 227.966873 5998.0 239.967896 4097.0 242.983368 3102.0 255.998703 12450.0 267.961182 133658.0 284.931885 23828.0 314.003479 104201.0 352.91864 10236.0 382.972778 3434.0 404.975769 28217.0 424.984344 6512.0 443.061279 276901.0 468.974945 10422.0 488.97995 41388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112326 PEPMASS=462.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C28H31NO5/c1-4-7-20-10-12-21(13-11-20)33-15-14-29-19(2)26(28(31)34-17-16-32-3)24-18-25(30)22-8-5-6-9-23(22)27(24)29/h5-6,8-13,18,30H,4,7,14-17H2,1-3H3 INCHIAUX=BTFLTTRLLLELLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112326 SCANS=9892 59.049568 7242.0 69.688217 3438.0 91.054199 14820.0 93.070068 57969.0 104.331787 5151.0 107.048813 22036.0 117.431717 3328.0 121.064743 273621.0 135.080307 3915.0 145.100937 3641.0 163.111771 117347.0 194.097748 3761.0 196.076035 15059.0 196.111893 25265.0 197.08345 21220.0 198.091583 7556.0 207.067276 5326.0 208.076096 7658.0 208.545227 14292.0 208.566467 5243.0 209.08255 14459.0 210.090576 16394.0 211.093307 5317.0 222.055893 34765.0 222.091232 69433.0 223.062683 341747.0 223.098923 102341.0 224.070206 272977.0 224.106827 117585.0 236.070572 167760.0 238.085938 5030.0 250.085999 1213006.0 251.093735 90848.0 252.099716 6179.0 254.079376 7372.0 358.180145 94379.0 371.148071 5757.0 385.166656 4950.0 386.174561 12293876.0 430.202484 17623.0 462.225281 708453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112327 PEPMASS=484.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C28H31NO5/c1-4-7-20-10-12-21(13-11-20)33-15-14-29-19(2)26(28(31)34-17-16-32-3)24-18-25(30)22-8-5-6-9-23(22)27(24)29/h5-6,8-13,18,30H,4,7,14-17H2,1-3H3 INCHIAUX=BTFLTTRLLLELLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112327 SCANS=9893 54.420021 2749.0 55.182678 2730.0 64.368309 2890.0 76.023903 3369.0 82.434471 3023.0 140.274521 2931.0 189.564194 3082.0 484.209015 3782601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112328 PEPMASS=460.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C28H31NO5/c1-4-7-20-10-12-21(13-11-20)33-15-14-29-19(2)26(28(31)34-17-16-32-3)24-18-25(30)22-8-5-6-9-23(22)27(24)29/h5-6,8-13,18,30H,4,7,14-17H2,1-3H3 INCHIAUX=BTFLTTRLLLELLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112328 SCANS=9894 51.224522 2658.0 57.196449 2805.0 66.786263 2772.0 75.533913 2330.0 92.434372 3367.0 118.72525 2346.0 121.652962 2595.0 124.797897 2704.0 135.082123 3832.0 179.322235 2641.0 185.055847 2414.0 194.061264 16547.0 195.068848 9348.0 222.054855 3057.0 238.051117 20191.0 239.059128 11028.0 266.08316 16667.0 297.10083 527415.0 459.974792 5205.0 460.213684 443956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112329 PEPMASS=506.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C28H31NO5/c1-4-7-20-10-12-21(13-11-20)33-15-14-29-19(2)26(28(31)34-17-16-32-3)24-18-25(30)22-8-5-6-9-23(22)27(24)29/h5-6,8-13,18,30H,4,7,14-17H2,1-3H3 INCHIAUX=BTFLTTRLLLELLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112329 SCANS=9895 74.005432 2475.0 112.092377 2481.0 163.774185 2686.0 203.391632 2565.0 282.100525 3170.0 296.273376 2492.0 297.100922 40288.0 300.328156 2497.0 460.213593 80150.0 476.510254 2812.0 505.984039 10240.0 514.604675 2702.0 843.40155 2969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112330 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoorientin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=ODBRNZZJSYPIDI-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112330 SCANS=9896 137.788757 2346.0 151.165863 2587.0 156.413208 2595.0 174.956345 61569.0 189.61644 3025.0 242.943771 39274.0 285.040741 10672.0 297.040039 14902.0 298.048828 2878.0 299.055481 9171.0 310.93045 17921.0 327.051025 100691.0 339.051758 9794.0 357.061249 58019.0 378.923157 4095.0 429.082886 6088.0 447.09375 226377.0 546.78241 2902.0 674.013062 2639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112331 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoorientin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=ODBRNZZJSYPIDI-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112331 SCANS=9897 53.063721 3556.0 60.52953 3945.0 66.742157 3718.0 85.028267 21011.0 97.028717 4192.0 103.038643 4774.0 109.02787 15183.0 137.023392 17802.0 140.239532 3472.0 181.795715 3503.0 185.412552 3231.0 195.028976 7731.0 283.059326 51673.0 286.046783 20224.0 287.054443 120978.0 289.032166 3420.0 297.075195 72997.0 299.054352 1862602.0 300.062653 24281.0 311.054321 151461.0 311.091248 19890.0 313.033844 8654.0 313.069733 39123.0 321.075012 22411.0 323.05368 35337.0 324.062042 18707.0 325.033051 29136.0 325.070221 355269.0 327.049103 23608.0 329.06485 1946415.0 337.070618 36030.0 339.085632 336819.0 341.064514 13698.0 349.069672 75457.0 351.048615 14051.0 353.064758 1171882.0 365.064758 273177.0 367.080414 62300.0 371.074554 5433.0 377.06488 233406.0 383.075317 891388.0 395.075256 579220.0 413.085602 732899.0 431.096375 1102663.0 449.106934 2717239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112332 PEPMASS=471.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoorientin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=ODBRNZZJSYPIDI-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112332 SCANS=9898 53.601261 2652.0 53.981659 2743.0 73.954842 3036.0 85.667061 2682.0 92.381592 2726.0 143.031815 11233.0 145.019867 2933.0 147.268402 2818.0 222.883423 2693.0 321.035767 24913.0 351.047119 43303.0 381.057129 45726.0 389.376953 3345.0 435.068604 27427.0 453.078644 346643.0 471.089111 2686220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112333 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoorientin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=ODBRNZZJSYPIDI-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112333 SCANS=9899 68.301781 3663.0 98.459679 3551.0 104.297073 6266.0 118.671883 4812.0 136.224548 4727.0 159.352463 3530.0 285.03952 18797.0 297.041107 23398.0 298.048798 6734.0 327.050629 130375.0 339.051453 15054.0 357.061371 120631.0 429.082977 14526.0 447.093384 851451.0 455.635101 4381.0 855.409668 4988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112334 PEPMASS=244.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2382-79-8 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=N)O INCHI=InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1 INCHIAUX=HNGIZKAMDMBRKJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112334 SCANS=9900 58.029282 89785.0 63.286121 2105.0 70.029373 2472.0 71.024521 3852.0 73.040329 551229.0 73.956734 2726.0 86.024384 48303.0 92.382797 3531.0 97.040573 198477.0 113.035561 77474.0 113.043861 4464.0 115.051163 1339723.0 118.662048 3182.0 136.21492 2795.0 142.066299 2738.0 159.041138 3566.0 175.959793 4457.0 185.071976 54301.0 202.098221 3721.0 244.108963 1022398.0 261.891754 3884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112335 PEPMASS=268.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2382-79-8 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=N)O INCHI=InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1 INCHIAUX=HNGIZKAMDMBRKJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112335 SCANS=9901 63.095501 2871.0 64.353867 2557.0 98.91629 2765.0 130.064209 2748.0 136.060867 4557.0 192.992004 2754.0 220.882614 3336.0 245.010605 2762.0 251.078415 15446.0 266.957703 2732.0 268.105133 3810250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112336 PEPMASS=246.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2382-79-8 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=N)O INCHI=InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1 INCHIAUX=HNGIZKAMDMBRKJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112336 SCANS=9902 50.334351 2594.0 51.042358 2831.0 71.976097 2580.0 75.655502 2614.0 78.346687 2957.0 99.692459 2707.0 104.274391 3111.0 118.065018 4721.0 121.942833 2980.0 130.064911 248799.0 132.070084 5583.0 132.080551 100159.0 132.090851 5364.0 139.201172 3179.0 142.064896 4309.0 144.080505 11271.0 145.075043 5045.0 146.059753 21914.0 156.080612 7154.0 158.08374 24244.0 159.091415 1753831.0 160.075455 78103.0 169.075684 137265.0 170.046509 3782.0 170.05957 181192.0 183.091232 93051.0 184.075119 71040.0 187.086227 1094874.0 188.070023 92134.0 200.089264 3414.0 201.101837 3496665.0 201.841446 3199.0 204.112198 21891.0 211.086212 187492.0 228.112396 4185.0 229.096634 1514660.0 246.12381 5585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112337 PEPMASS=290.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2382-79-8 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=N)O INCHI=InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1 INCHIAUX=HNGIZKAMDMBRKJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112337 SCANS=9903 52.155891 2978.0 54.378551 3091.0 58.029221 3142.0 60.371819 2621.0 66.74324 2754.0 71.013489 86625.0 72.016838 23847.0 73.04052 31657.0 73.953323 3813.0 82.398132 4970.0 86.025063 3383.0 88.040253 923260.0 89.037323 24998.0 89.04351 241467.0 92.376663 3147.0 97.040657 20507.0 104.284401 3382.0 112.276062 3143.0 114.0196 56488.0 115.003571 314992.0 115.023117 24936.0 115.05114 158982.0 115.997971 5744.0 116.006943 125552.0 116.016228 5323.0 130.065918 6368.0 131.069046 13144.0 132.03009 1186200.0 133.033722 453225.0 133.042465 4525.0 136.205673 3318.0 143.883987 3539.0 146.06076 13227.0 147.064514 15733.0 156.045334 66443.0 157.048721 141511.0 171.962738 3549.0 173.071671 105855.0 174.055862 180993.0 174.075012 254925.0 175.059219 420831.0 185.07251 3677.0 200.091385 3673.0 228.086197 6376.0 244.108841 650309.0 245.092545 17988.0 245.237579 3216.0 246.09613 283521.0 261.89032 5414.0 272.075348 67831.0 290.086029 3380898.0 307.24472 3314.0 488.533051 3540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112338 PEPMASS=417.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)(1,3,4-oxadiazol-2-ylthio)]e than-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1OC INCHI=InChI=1S/C20H20N2O6S/c1-24-15-7-5-12(9-17(15)26-3)14(23)11-29-20-22-21-19(28-20)13-6-8-16(25-2)18(10-13)27-4/h5-10H,11H2,1-4H3 INCHIAUX=SQDGIOKXZOFAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112338 SCANS=9904 52.755299 3974.0 56.725491 3652.0 57.61882 3076.0 60.868038 3058.0 65.666397 3165.0 79.054573 5472.0 81.070663 4445.0 87.985367 5028.0 89.209503 3654.0 92.049957 6194.0 94.041389 5413.0 107.049118 22180.0 108.057083 4636.0 109.064796 6134.0 110.694206 3552.0 122.036079 5713.0 124.051949 52435.0 125.060661 3638.0 126.030891 6118.0 136.050766 4521.0 136.22464 3804.0 137.059692 73950.0 138.067505 18110.0 139.075256 101803.0 141.055008 3905.0 148.039276 24241.0 151.075348 705488.0 154.025482 3812.0 155.069626 8359.0 163.062698 1373497.0 163.074036 62745.0 164.070328 68781.0 165.054596 2660476.0 167.016357 4269.0 168.02388 69402.0 169.031738 173256.0 179.069504 24850.0 180.024155 17477.0 180.078079 37756.0 181.031097 29752.0 183.047302 198192.0 190.049789 126656.0 191.080887 5802.0 193.017868 3925.0 194.026581 4206.0 196.018936 15014.0 205.060638 223602.0 207.076431 97156.0 208.042191 7009.0 209.757172 3696.0 211.042023 57269.0 219.076279 376799.0 223.029648 96200.0 224.03746 100453.0 235.016785 4220.0 236.025085 7916.0 238.053406 5868.0 239.048279 14042.0 251.048294 243950.0 279.043182 437022.0 300.12204 85494.0 373.122192 24978.0 374.105804 6045.0 383.070343 5599.0 383.120972 4597.0 417.11087 4726864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112339 PEPMASS=439.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)(1,3,4-oxadiazol-2-ylthio)]e than-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1OC INCHI=InChI=1S/C20H20N2O6S/c1-24-15-7-5-12(9-17(15)26-3)14(23)11-29-20-22-21-19(28-20)13-6-8-16(25-2)18(10-13)27-4/h5-10H,11H2,1-4H3 INCHIAUX=SQDGIOKXZOFAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112339 SCANS=9905 50.400108 2824.0 51.021969 2719.0 56.07687 2987.0 87.845039 2803.0 92.38353 3138.0 99.572037 2833.0 104.296654 2658.0 153.885162 2676.0 172.058701 3111.0 186.052429 85326.0 227.079041 2914.0 233.02504 4328.0 276.029907 133502.0 348.937042 3700.0 424.070404 3984.0 439.092987 2654501.0 457.104889 15563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112340 PEPMASS=393.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl}-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C=CC(=O)c2ccccc2)ccc1OCc1ccccc1Cl INCHI=InChI=1S/C24H21ClO3/c1-2-27-24-16-18(12-14-22(26)19-8-4-3-5-9-19)13-15-23(24)28-17-20-10-6-7-11-21(20)25/h3-16H,2,17H2,1H3/b14-12+ INCHIAUX=IEQXMKLSFWMELP-WYMLVPIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112340 SCANS=9906 53.03923 15196.0 63.02359 4701.0 69.171204 3273.0 72.154022 3625.0 73.580582 3292.0 76.674004 3581.0 87.53981 4119.0 89.038857 18971.0 91.054459 23883.0 94.235001 3306.0 95.048843 4867.0 97.028252 3609.0 101.861351 4125.0 105.03344 1548470.0 107.049118 8938.0 110.03672 5375.0 119.04966 3579.0 120.056847 144194.0 121.02845 23953.0 123.044159 7174.0 125.015167 3321286.0 126.018661 4468.0 131.049347 47391.0 136.051819 33213.0 137.015167 3913.0 144.057327 4340.0 145.028503 8953.0 145.064804 18332.0 147.043823 38338.0 148.051666 15890.0 149.01535 4007.0 149.059509 79339.0 151.074234 32024.0 157.063583 3387.0 159.044144 4075.0 163.038727 5168.0 163.075104 186262.0 165.010666 7476.0 165.070435 8244.0 166.041611 33152.0 167.085587 20542.0 173.060059 7708.0 175.03891 69078.0 179.085663 21832.0 183.080307 8621.0 189.054489 13201.0 193.065002 13546.0 194.072983 15098.0 195.080154 72107.0 205.101624 4782.0 207.080139 127807.0 208.1035 6727.0 211.075455 19278.0 212.08313 17171.0 213.090958 26152.0 215.062469 20592.0 215.08403 4386.0 221.095749 17769.0 222.068222 7006.0 222.103989 7215.0 223.074936 90568.0 224.081635 4646.0 225.090546 285588.0 231.080368 5067.0 232.087646 78893.0 233.095642 58573.0 235.07457 57174.0 238.097733 17578.0 239.070251 55012.0 239.106659 7959.0 240.077347 42175.0 240.111694 5233.0 241.040863 15295.0 243.056732 23340.0 249.09082 117808.0 250.098267 339549.0 251.105972 15092.0 253.085358 763769.0 255.056152 4770.0 259.050446 5331.0 267.100861 123725.0 268.108643 263708.0 273.067474 15517.0 284.119141 5238.0 291.092926 7593.0 294.104309 4903.0 301.077179 15215.0 311.107697 16755.0 312.115265 14095.0 315.080231 4612.0 319.087646 136158.0 329.071014 30268.0 337.100372 13845.0 347.082458 352642.0 365.087341 46243.0 365.131897 15557.0 375.114166 21599.0 393.12439 7497929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112341 PEPMASS=415.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl}-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C=CC(=O)c2ccccc2)ccc1OCc1ccccc1Cl INCHI=InChI=1S/C24H21ClO3/c1-2-27-24-16-18(12-14-22(26)19-8-4-3-5-9-19)13-15-23(24)28-17-20-10-6-7-11-21(20)25/h3-16H,2,17H2,1H3/b14-12+ INCHIAUX=IEQXMKLSFWMELP-WYMLVPIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112341 SCANS=9907 50.272018 1960.0 54.705582 2384.0 57.007271 2465.0 70.960098 2662.0 77.464058 2536.0 88.716652 2738.0 90.97683 3021.0 104.276138 2362.0 124.441269 2762.0 129.995163 2768.0 211.54425 2805.0 275.06839 5516.0 275.488312 2688.0 290.090912 122816.0 303.205414 2521.0 331.119202 3550.0 342.152557 13196.0 415.058197 87456.0 415.106903 424660.0 427.071838 3100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112342 PEPMASS=294.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(piperidylsulfonyl)chromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 INCHI=InChI=1S/C14H15NO4S/c16-14-7-4-11-10-12(5-6-13(11)19-14)20(17,18)15-8-2-1-3-9-15/h4-7,10H,1-3,8-9H2 INCHIAUX=WUFNZVBFHMJKBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112342 SCANS=9908 56.049999 24009.0 57.308788 2840.0 58.023361 2645.0 65.038986 32322.0 69.070312 4203.0 70.065567 25777.0 79.018089 6573.0 83.013321 3741.0 83.8153 3009.0 84.08107 1441215.0 85.08886 533317.0 91.054512 3141.0 93.033524 4571.0 103.054329 24521.0 117.033493 38838.0 117.078621 2870.0 119.048782 3251.0 121.028664 6218.0 130.774658 3363.0 135.044296 3489.0 145.02832 25206.0 147.043991 62643.0 161.023254 117316.0 162.030334 20640.0 163.039017 104550.0 173.034531 114588.0 173.051392 4206.0 178.025879 13286.0 208.990189 474641.0 211.006119 35742.0 217.42334 2823.0 238.015366 6451.0 292.77652 5350.0 294.079163 3937593.0 295.390167 4179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112343 PEPMASS=200.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-CHLORO-L-PHENYLALANINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 INCHIAUX=NIGWMJHCCYYCSF-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112343 SCANS=9909 55.93491 47395.0 65.369423 2630.0 70.958298 31344.0 71.929588 3094.0 72.937538 19812.0 74.096947 4026.0 88.968697 53338.0 89.940277 12759.0 90.948013 14134.0 91.054192 2823.0 92.393997 3010.0 103.94297 4551.0 106.978653 6034.0 107.950478 29533.0 113.964256 4184.0 117.934891 11538.0 118.065208 90904.0 119.072906 82049.0 125.96064 32617.0 128.950775 336863.0 130.187332 3205.0 130.966385 38283.0 135.94545 115422.0 137.01535 66880.0 141.010178 129855.0 146.961258 204952.0 148.977158 65695.0 153.95607 57498.0 154.041824 4704360.0 158.948975 9929.0 158.961319 206802.0 165.010223 201465.0 169.977737 24936.0 176.958725 34142.0 176.972397 75585.0 183.020752 207741.0 199.997467 10215.0 200.047241 386333.0 200.182983 4398.0 200.201492 10433.0 285.068573 2889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112344 PEPMASS=198.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-CHLORO-L-PHENYLALANINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 INCHIAUX=NIGWMJHCCYYCSF-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112344 SCANS=9910 61.987968 10891.0 72.008926 38382.0 75.244957 2101.0 82.41951 2475.0 87.925339 2299.0 103.913361 3036.0 103.92054 45159.0 103.976738 17470.0 112.985703 11938.0 122.894279 29307.0 123.902168 11546.0 125.016571 4467.0 137.016769 14409.0 141.913162 16712.0 153.914062 2952.0 158.011139 2686.0 169.908066 14084.0 181.006775 160065.0 197.808334 2815.0 198.033203 118264.0 198.053848 3856.0 287.50061 2594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112345 PEPMASS=270.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-furylmethyl)(2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1C(O)=NCc1ccco1 INCHI=InChI=1S/C15H11NO4/c17-14(16-9-11-5-3-7-19-11)12-8-10-4-1-2-6-13(10)20-15(12)18/h1-8H,9H2,(H,16,17) INCHIAUX=RPCCHZJSMNRGCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112345 SCANS=9911 51.023689 3788.0 53.03915 43939.0 80.845573 3460.0 81.033836 3046625.0 81.222672 3119.0 83.06089 4954.0 84.068466 94621.0 84.073837 4654.0 87.154297 2410.0 92.366791 2901.0 97.076286 12683.0 135.091949 15955.0 136.005035 2404.0 136.197021 3109.0 186.091309 102842.0 188.106689 13758.0 191.033844 116907.0 202.049927 114534.0 251.984131 56878.0 269.994263 5272.0 270.076874 22711.0 270.159943 226241.0 274.214905 3000.0 279.754578 2894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112346 PEPMASS=292.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-furylmethyl)(2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1C(O)=NCc1ccco1 INCHI=InChI=1S/C15H11NO4/c17-14(16-9-11-5-3-7-19-11)12-8-10-4-1-2-6-13(10)20-15(12)18/h1-8H,9H2,(H,16,17) INCHIAUX=RPCCHZJSMNRGCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112346 SCANS=9912 56.813992 2288.0 73.679703 2311.0 73.945282 2220.0 74.971603 2375.0 81.034058 18061.0 82.391083 2032.0 83.353577 2439.0 85.311737 2561.0 100.783737 2844.0 104.277603 2337.0 214.605759 2868.0 220.615906 2719.0 250.820374 2334.0 291.15097 2431.0 292.057922 1969111.0 310.070099 2694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112347 PEPMASS=445.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene ]-2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1C INCHI=InChI=1S/C21H17ClN2O5S/c1-11-3-4-14(5-12(11)2)23-19(25)9-24-20(26)18(30-21(24)27)7-13-6-16-17(8-15(13)22)29-10-28-16/h3-8H,9-10H2,1-2H3,(H,23,25)/b18-7+ INCHIAUX=VNDHBRBARIICNH-CNHKJKLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112347 SCANS=9913 56.013611 11600.0 58.788521 5473.0 61.4272 5757.0 66.735641 4410.0 67.98143 6006.0 69.373016 5974.0 70.786598 5312.0 107.072632 5271.0 108.002876 7454.0 122.096092 265482.0 134.096146 9684.0 134.989914 7135.0 160.074387 9589.0 169.004669 6023.0 181.958115 9869.0 182.966034 64918.0 184.98259 7539.0 193.981522 8403.0 194.979309 15942.0 196.015808 72306.0 196.982162 5999.0 201.995544 19681.0 204.011414 8743.0 204.994873 76656.0 205.016022 16992.0 205.999802 34241.0 208.014908 24088.0 209.930161 10801.0 209.952896 522493.0 209.976456 144054.0 210.960846 176620.0 211.968704 1271957.0 224.010345 40205.0 224.976517 230774.0 228.971542 22622.0 232.006012 59708.0 233.013412 387194.0 236.010376 7411.0 237.971634 6969622.0 238.927765 8316.0 238.954727 153494.0 239.963135 23812.0 239.986877 244831.0 250.355942 5613.0 252.970795 6360.0 260.001251 20458.0 261.008392 85987.0 265.969238 7102.0 267.982086 746701.0 278.996918 56293.0 283.977234 99038.0 292.998444 33995.0 295.976685 1591426.0 313.987274 7298301.0 315.988953 10209.0 323.97168 10102586.0 337.003387 127896.0 410.086456 27807.0 427.049896 214720.0 445.060333 4288974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112348 PEPMASS=467.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene ]-2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1C INCHI=InChI=1S/C21H17ClN2O5S/c1-11-3-4-14(5-12(11)2)23-19(25)9-24-20(26)18(30-21(24)27)7-13-6-16-17(8-15(13)22)29-10-28-16/h3-8H,9-10H2,1-2H3,(H,23,25)/b18-7+ INCHIAUX=VNDHBRBARIICNH-CNHKJKLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112348 SCANS=9914 50.772072 3380.0 60.581581 3577.0 66.734756 4405.0 69.022133 3721.0 73.944977 3872.0 124.425751 3752.0 158.02095 4476.0 225.245667 3623.0 262.922211 7711.0 273.169495 4228.0 398.892853 4351.0 409.085602 46203.0 467.042786 12806952.0 485.052124 26458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112349 PEPMASS=443.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene ]-2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1C INCHI=InChI=1S/C21H17ClN2O5S/c1-11-3-4-14(5-12(11)2)23-19(25)9-24-20(26)18(30-21(24)27)7-13-6-16-17(8-15(13)22)29-10-28-16/h3-8H,9-10H2,1-2H3,(H,23,25)/b18-7+ INCHIAUX=VNDHBRBARIICNH-CNHKJKLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112349 SCANS=9915 50.293049 2677.0 50.6241 2739.0 64.721092 2818.0 82.402153 2778.0 89.406082 2954.0 90.210373 2687.0 92.380051 3039.0 100.003593 3342.0 102.956848 53317.0 112.876503 2571.0 112.985474 17889.0 157.975189 3479.0 164.492096 2635.0 168.989227 5656.0 170.943573 11072.0 177.000763 4086.0 178.989883 5653.0 187.087234 6507.0 192.988571 3412.0 193.086655 2920.0 203.082458 923531.0 210.962357 18318.0 212.978241 6838.0 230.231598 2680.0 238.930847 44601.0 240.973267 12253.0 242.985855 11271.0 254.378723 3017.0 256.969543 3955.0 260.002228 29583.0 267.953857 3955.0 267.983887 85872.0 281.962769 25758.0 292.982971 5792.0 295.978394 74104.0 304.983704 4698.0 306.918335 29146.0 360.046478 70001.0 382.973297 3623.0 402.979187 4328.0 422.983063 4298.0 442.979034 128517.0 443.046692 2322415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112350 PEPMASS=479.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene ]-2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1C INCHI=InChI=1S/C21H17ClN2O5S/c1-11-3-4-14(5-12(11)2)23-19(25)9-24-20(26)18(30-21(24)27)7-13-6-16-17(8-15(13)22)29-10-28-16/h3-8H,9-10H2,1-2H3,(H,23,25)/b18-7+ INCHIAUX=VNDHBRBARIICNH-CNHKJKLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112350 SCANS=9916 51.764881 2059.0 54.222809 2573.0 55.09798 2133.0 55.328979 2228.0 79.175629 2179.0 84.241859 2198.0 191.548355 2569.0 193.118805 2488.0 206.878632 2870.0 206.896835 18196.0 209.375412 2547.0 209.600906 2433.0 218.364014 2708.0 274.884857 11909.0 342.873962 15002.0 410.867706 3527.0 458.975555 4162.0 478.975433 33975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112351 PEPMASS=434.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chloro-3-methylphenoxy)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)ccc1Cl INCHI=InChI=1S/C25H20ClNO4/c1-15-11-18(27-24(28)14-30-19-8-10-22(26)16(2)12-19)7-9-20(15)21-13-17-5-3-4-6-23(17)31-25(21)29/h3-13H,14H2,1-2H3,(H,27,28) INCHIAUX=YEPHDQPVULRLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112351 SCANS=9917 57.2551 3762.0 62.45834 3816.0 65.039032 122871.0 67.054611 8189.0 74.65918 4381.0 76.627747 3610.0 82.394073 5652.0 84.73317 4234.0 89.038483 14880.0 91.054413 235515.0 93.033752 5181.0 94.041557 6128.0 99.000023 4911.0 104.279259 5384.0 106.040756 4186.0 106.065063 35765.0 109.064491 18156.0 115.053513 3924.0 118.041153 9211.0 119.049217 96618.0 119.059937 15992.0 119.073357 5048.0 121.028137 36629.0 121.063744 3636.0 121.305672 3600.0 125.015167 114631.0 127.030861 504086.0 131.049026 5463.0 131.072876 15118.0 133.028473 78532.0 134.059906 85195.0 143.025772 33240.0 143.07254 4818.0 146.059814 19749.0 147.043655 7167.0 147.067902 99457.0 148.075623 134761.0 153.021439 96325.0 155.025787 1748827.0 158.783768 4026.0 159.044739 11054.0 177.09137 37957.0 178.077652 17868.0 178.468933 3885.0 183.020264 23799.0 193.084839 7635.0 193.103317 57543.0 194.097092 5322.0 196.050385 4544.0 196.111923 40785.0 202.078064 4155.0 203.085297 25166.0 204.080582 16826.0 205.08815 24282.0 206.094971 4262.0 207.080276 23498.0 207.100922 4998.0 208.111801 81981.0 208.332718 10141.0 208.35257 5650.0 209.083115 9615.0 214.240158 4097.0 218.095306 20925.0 219.0802 56104.0 219.102768 9481.0 220.086716 16917.0 220.111786 70867.0 221.081848 21552.0 221.096542 32376.0 222.107407 28464.0 223.09935 38927.0 224.106873 141317.0 231.08168 6442.0 233.097885 32049.0 234.090988 78304.0 235.074921 23132.0 236.106796 812026.0 237.0896 8270.0 237.11467 4782.0 238.086426 5826.0 246.091156 40239.0 247.074677 77042.0 247.09993 10336.0 248.081696 24978.0 248.107773 17038.0 249.080521 128252.0 250.083939 172575.0 251.093964 131048.0 252.101669 775545.0 262.085114 7483.0 263.092896 7029.0 264.101685 6530414.0 265.109283 56318.0 275.093414 23754.0 276.103271 32161.0 277.073029 18117.0 278.080841 785218.0 292.096436 676188.0 293.104095 250746.0 302.153259 4024.0 348.159119 17893.0 362.173218 7423.0 381.134552 7338.0 390.198181 4050.0 406.117706 4748.0 416.102753 33793.0 434.114868 7793007.0 434.610748 15973.0 452.125305 360804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112352 PEPMASS=456.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chloro-3-methylphenoxy)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)ccc1Cl INCHI=InChI=1S/C25H20ClNO4/c1-15-11-18(27-24(28)14-30-19-8-10-22(26)16(2)12-19)7-9-20(15)21-13-17-5-3-4-6-23(17)31-25(21)29/h3-13H,14H2,1-2H3,(H,27,28) INCHIAUX=YEPHDQPVULRLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112352 SCANS=9918 52.91428 2822.0 66.734283 3520.0 77.777931 3197.0 92.376678 3635.0 121.028458 4697.0 177.091568 7099.0 273.075653 69282.0 309.352051 3924.0 314.077789 54256.0 315.085297 29890.0 347.076691 44893.0 381.153076 4033.0 420.123413 5087.0 435.107025 3819.0 435.608521 5535.0 453.594299 4242.0 455.09259 6631.0 456.097076 10498823.0 463.213165 3831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112353 PEPMASS=432.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-chloro-3-methylphenoxy)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)ccc1Cl INCHI=InChI=1S/C25H20ClNO4/c1-15-11-18(27-24(28)14-30-19-8-10-22(26)16(2)12-19)7-9-20(15)21-13-17-5-3-4-6-23(17)31-25(21)29/h3-13H,14H2,1-2H3,(H,27,28) INCHIAUX=YEPHDQPVULRLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112353 SCANS=9919 63.805511 2846.0 92.380257 3083.0 118.655884 3817.0 136.215424 4785.0 140.026367 5486.0 141.011368 1177620.0 181.006439 18246.0 222.093231 13098.0 223.076431 34144.0 250.087234 46455.0 251.071472 335420.0 291.06842 3961.0 346.100433 73239.0 374.095459 873371.0 432.100983 1973365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112354 PEPMASS=478.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-chloro-3-methylphenoxy)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)ccc1Cl INCHI=InChI=1S/C25H20ClNO4/c1-15-11-18(27-24(28)14-30-19-8-10-22(26)16(2)12-19)7-9-20(15)21-13-17-5-3-4-6-23(17)31-25(21)29/h3-13H,14H2,1-2H3,(H,27,28) INCHIAUX=YEPHDQPVULRLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112354 SCANS=9920 73.961052 2333.0 141.010956 51231.0 251.073044 10756.0 374.095306 38168.0 432.100922 123484.0 477.98468 3311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112355 PEPMASS=347.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1603292 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16+,18+,19-,20-/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-LTLIZFCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112355 SCANS=9921 55.018379 4164.0 55.054722 2771.0 57.647308 2650.0 58.262711 2511.0 65.536774 3041.0 65.786926 2880.0 66.375954 2718.0 67.054573 10372.0 69.070213 27073.0 79.054367 15851.0 80.437592 3060.0 81.070091 84216.0 82.416786 3128.0 83.085564 6972.0 91.054138 6734.0 93.069801 19228.0 95.049141 5971.0 95.08567 52205.0 97.064636 6896.0 99.080528 27881.0 105.069603 41875.0 107.049004 3597.0 107.085243 30140.0 109.101257 28802.0 117.069794 25203.0 119.085693 28661.0 121.064987 3687.0 121.101044 31374.0 123.0802 5980.0 123.116692 5541.0 125.095818 20822.0 129.069778 5668.0 131.085678 27066.0 133.064728 204172.0 133.101303 19252.0 135.080154 14460.0 136.235016 3394.0 137.059799 6784.0 141.069702 4444.0 143.085587 21035.0 145.064972 18374.0 145.101303 10823.0 147.0802 15814.0 147.116867 4770.0 149.060181 6165.0 149.096115 21409.0 151.075256 12066.0 151.111801 14778.0 153.07045 3169.0 155.08522 15982.0 157.064941 4233.0 157.100739 23765.0 159.080139 26592.0 159.11673 19086.0 161.059891 6615.0 161.09613 12537.0 161.132446 13256.0 163.075333 15958.0 163.111557 4325.0 165.070755 4187.0 165.090851 5741.0 167.085434 17256.0 167.106445 12028.0 169.065399 3676.0 169.101074 18781.0 171.080856 6670.0 171.11702 22722.0 173.059616 5648.0 173.096161 5861.0 173.132294 3496.0 175.074539 7028.0 175.11142 3726.0 177.090652 12356.0 179.085403 11963.0 181.101334 31334.0 183.080322 19380.0 183.11676 15198.0 185.059814 3401.0 185.09581 23391.0 185.13179 5685.0 187.074631 12138.0 187.112366 20437.0 189.090668 6209.0 189.12915 3410.0 193.101135 5417.0 195.080933 32255.0 195.116333 23829.0 197.095779 26650.0 197.132187 14442.0 199.074844 5969.0 199.111313 28765.0 199.147247 6260.0 201.09053 36589.0 201.163177 4248.0 203.069901 6365.0 205.083969 24861.0 207.116364 12067.0 209.096786 34959.0 209.131424 22820.0 211.074875 13970.0 211.112015 26075.0 211.147797 19407.0 213.090897 41185.0 213.126541 6011.0 215.106903 13784.0 219.080521 3381.0 221.09639 5900.0 221.131821 3552.0 223.112 21002.0 223.147873 11100.0 224.119629 4071.0 225.090149 16901.0 225.12735 42812.0 225.163651 14210.0 227.107071 23325.0 227.142273 15957.0 227.178894 16445.0 229.121826 3764.0 229.159149 4036.0 231.10083 5595.0 232.125977 5325.0 235.148163 19895.0 237.090561 16430.0 237.125504 5696.0 237.163544 72622.0 239.107086 14303.0 239.142075 12966.0 239.17926 5073.0 241.122864 5124.0 241.1577 11325.0 243.100845 5673.0 247.147583 24019.0 248.119431 3218.0 251.105621 4196.0 251.142914 5500.0 253.126343 6437.0 253.158081 120621.0 255.103424 32483.0 255.132706 3994.0 255.142532 4429.0 255.173981 85857.0 255.203949 4452.0 263.142578 27849.0 265.158295 139505.0 267.139587 3798.0 267.172424 5414.0 269.152649 6187.0 271.134857 5399.0 271.168365 56696.0 271.851868 3139.0 273.184357 62584.0 275.16449 14069.0 281.153076 315211.0 283.168671 379126.0 285.183502 4033.0 287.164612 5583.0 289.179047 4611.0 293.152924 56840.0 299.163605 323915.0 301.17923 692400.0 311.163452 304896.0 319.188599 20024.0 329.173981 457471.0 347.18457 991241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112356 PEPMASS=387.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1603292 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16+,18+,19-,20-/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-LTLIZFCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112356 SCANS=9922 50.177341 2889.0 59.003651 2929.0 62.161701 3251.0 77.333008 3031.0 80.743233 3092.0 86.305763 2796.0 158.003296 3253.0 158.430939 2940.0 185.448624 3128.0 209.56189 6467.0 341.171844 22571.0 369.166534 123330.0 387.176941 6703249.0 412.062958 2986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112357 PEPMASS=363.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1603292 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16+,18+,19-,20-/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-LTLIZFCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112357 SCANS=9923 52.282669 2341.0 72.992821 9702.0 92.413116 2383.0 107.049858 10432.0 111.04493 2834.0 135.045059 2754.0 137.095993 2585.0 138.182312 2085.0 147.567413 2514.0 149.060333 10256.0 163.076904 2413.0 165.091431 3406.0 179.107635 5977.0 191.107452 4746.0 208.898926 10672.0 209.118134 3063.0 211.098099 11232.0 226.964706 2666.0 246.090286 4745.0 253.160324 9254.0 265.160004 3952.0 269.152008 3549.0 271.172882 3748.0 281.154572 15274.0 283.17041 9094.0 291.139191 9967.0 297.149109 17607.0 299.165558 10417.0 301.180786 20583.0 309.14978 79197.0 315.160919 32634.0 317.175537 3902.0 327.160095 182450.0 333.169312 13799.0 345.170441 144111.0 363.181488 159928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112358 PEPMASS=409.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1603292 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16+,18+,19-,20-/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-LTLIZFCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112358 SCANS=9924 53.680092 2361.0 88.330353 2582.0 90.668297 2917.0 91.540779 2297.0 107.563637 2571.0 238.736282 2326.0 309.149567 11730.0 327.160522 16900.0 345.172546 22050.0 363.181183 72792.0 409.18811 4432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112359 PEPMASS=275.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C(=O)O INCHI=InChI=1S/C14H14N2O4/c1-9-7-12(17)15(2)14(20)16(9)8-10-5-3-4-6-11(10)13(18)19/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=OHZHMFHUDGVZSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112359 SCANS=9925 58.029221 3331.0 62.539589 2664.0 79.05442 6359.0 84.044701 26636.0 97.076492 3141.0 104.273781 2689.0 104.280861 3208.0 109.039551 11548.0 110.023613 51573.0 135.044022 882139.0 141.065826 4848937.0 152.039642 3592.0 172.075485 11126.0 200.070511 269880.0 257.09198 71136.0 275.102325 2174425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112360 PEPMASS=273.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C(=O)O INCHI=InChI=1S/C14H14N2O4/c1-9-7-12(17)15(2)14(20)16(9)8-10-5-3-4-6-11(10)13(18)19/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=OHZHMFHUDGVZSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112360 SCANS=9926 50.676788 2122.0 54.034451 3422.0 60.4203 2537.0 66.509781 2304.0 82.029427 3148.0 91.017807 2824.0 132.005264 2692.0 138.934402 3239.0 139.051346 2660097.0 157.964081 3061.0 160.026199 2770.0 168.280838 2450.0 172.076477 14798.0 180.988037 2788.0 208.983902 2596.0 273.087921 42813.0 273.121277 2733.0 273.135071 3925.0 278.548889 2571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112361 PEPMASS=547.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C(=O)O INCHI=InChI=1S/C14H14N2O4/c1-9-7-12(17)15(2)14(20)16(9)8-10-5-3-4-6-11(10)13(18)19/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=OHZHMFHUDGVZSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112361 SCANS=9927 52.0783 3150.0 56.208988 2682.0 69.91787 2860.0 92.373787 2604.0 104.281776 3004.0 139.051361 112984.0 139.070297 2915.0 148.200821 2661.0 154.95575 3083.0 207.194794 2548.0 273.088593 67308.0 364.439423 2823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112362 PEPMASS=271.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,7-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C9H10N4O4S/c1-12-5-6(10-9(12)18-3-4(14)15)13(2)8(17)11-7(5)16/h3H2,1-2H3,(H,14,15)(H,11,16,17) INCHIAUX=YNICQCYEETVXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112362 SCANS=9928 56.498291 2615.0 57.583061 2548.0 60.521568 2517.0 67.029572 11849.0 69.04496 6634.0 73.189774 2591.0 78.913033 3385.0 80.762039 2641.0 83.060226 6977.0 92.389923 4583.0 104.301163 2841.0 108.055496 22020.0 113.963562 3350.0 117.595131 3036.0 117.995758 3553.0 118.675987 3384.0 125.059677 3102.0 136.228439 3629.0 138.946915 3092.0 140.027115 27312.0 141.036057 4224.0 142.042465 3934.0 155.069794 2968.0 156.058792 4054.0 167.038437 33111.0 167.055054 5470.0 168.022034 59815.0 168.045868 24410.0 169.030045 86327.0 169.054321 5408.0 169.307678 3050.0 179.056152 27240.0 180.064667 13370.0 181.071716 17383.0 182.037827 35599.0 186.0327 5534.0 192.064346 4537.0 194.078781 18409.0 197.06636 12365.0 209.05011 5080.0 210.033173 5746.0 211.028015 1153037.0 212.035751 848683.0 213.043503 178568.0 220.709702 3402.0 225.04364 300370.0 227.059601 44408.0 228.044739 27979.0 236.388077 4592.0 238.887527 5140.0 245.390854 6992.0 247.869446 10628.0 247.894653 22289.0 253.006241 3163.0 253.03833 384021.0 271.048798 5903734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112363 PEPMASS=269.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,7-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C9H10N4O4S/c1-12-5-6(10-9(12)18-3-4(14)15)13(2)8(17)11-7(5)16/h3H2,1-2H3,(H,14,15)(H,11,16,17) INCHIAUX=YNICQCYEETVXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112363 SCANS=9929 54.873001 2225.0 64.704033 2485.0 72.683708 2273.0 73.973244 2811.0 74.484863 2825.0 75.918083 2356.0 76.272522 2485.0 105.915688 2469.0 122.035851 3535.0 131.20723 2860.0 136.05191 18776.0 136.236343 2465.0 152.046387 16042.0 154.062988 3133.0 164.034515 14512.0 166.632553 2550.0 172.885773 2765.0 179.057587 931768.0 180.029129 3556.0 195.052429 527722.0 200.880325 36271.0 211.029602 168689.0 212.340149 3038.0 212.734039 3183.0 223.046997 51475.0 225.045166 304203.0 269.03421 3012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112364 PEPMASS=539.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,7-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C9H10N4O4S/c1-12-5-6(10-9(12)18-3-4(14)15)13(2)8(17)11-7(5)16/h3H2,1-2H3,(H,14,15)(H,11,16,17) INCHIAUX=YNICQCYEETVXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112364 SCANS=9930 65.162498 2451.0 65.451981 2672.0 66.754913 2750.0 72.862381 2375.0 81.098137 2415.0 82.099251 2447.0 82.411293 3065.0 137.256821 2743.0 141.434753 2593.0 179.057053 257541.0 185.13707 2590.0 195.051941 342788.0 209.376434 13020.0 211.029251 63203.0 223.046967 10917.0 223.91658 2423.0 225.044846 152387.0 250.101974 3216.0 269.034607 281706.0 430.228363 3017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112365 PEPMASS=409.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hexyl 2-[(4-hydroxy-2-oxo-3-hydroquinolyl)carbonylamino]benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCOC(=O)c1ccccc1N=C(O)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C23H24N2O5/c1-2-3-4-9-14-30-23(29)16-11-6-8-13-18(16)25-22(28)19-20(26)15-10-5-7-12-17(15)24-21(19)27/h5-8,10-13H,2-4,9,14H2,1H3,(H,25,28)(H2,24,26,27) INCHIAUX=GMDFEFKSTBCEHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112365 SCANS=9931 51.60714 2482.0 92.373062 3144.0 93.600906 2885.0 120.044357 267389.0 138.055267 3639.0 146.023788 25053.0 153.918503 2477.0 188.034058 30712.0 206.044647 135165.0 222.148666 66451.0 227.474442 3218.0 289.060577 4910.0 307.070892 1837620.0 325.080566 2980.0 365.560181 2731.0 409.175262 66091.0 409.232361 4823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112366 PEPMASS=407.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hexyl 2-[(4-hydroxy-2-oxo-3-hydroquinolyl)carbonylamino]benzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCOC(=O)c1ccccc1N=C(O)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C23H24N2O5/c1-2-3-4-9-14-30-23(29)16-11-6-8-13-18(16)25-22(28)19-20(26)15-10-5-7-12-17(15)24-21(19)27/h5-8,10-13H,2-4,9,14H2,1H3,(H,25,28)(H2,24,26,27) INCHIAUX=GMDFEFKSTBCEHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112366 SCANS=9932 65.998177 23906.0 82.909569 3705.0 92.050667 6744.0 102.034882 5402.0 104.289917 5256.0 136.040222 49082.0 136.211746 4795.0 137.108337 4088.0 140.577011 3810.0 142.029877 1755998.0 158.024963 10087.0 160.040314 68674.0 161.449844 3860.0 185.035706 149313.0 185.354675 4888.0 186.019821 8754517.0 204.030365 94666.0 209.919342 5804.0 220.134125 7010.0 294.839264 4235.0 303.223938 4597.0 305.056763 255260.0 342.979584 26946.0 366.978485 9827.0 386.984253 7223.0 407.16156 12025334.0 409.327118 5802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112367 PEPMASS=431.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hexyl 2-[(4-hydroxy-2-oxo-3-hydroquinolyl)carbonylamino]benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCOC(=O)c1ccccc1N=C(O)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C23H24N2O5/c1-2-3-4-9-14-30-23(29)16-11-6-8-13-18(16)25-22(28)19-20(26)15-10-5-7-12-17(15)24-21(19)27/h5-8,10-13H,2-4,9,14H2,1H3,(H,25,28)(H2,24,26,27) INCHIAUX=GMDFEFKSTBCEHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112367 SCANS=9933 54.352299 2623.0 60.145309 3030.0 61.67157 2782.0 70.961433 2415.0 73.953003 2784.0 74.781807 2590.0 90.976807 10667.0 92.377296 3792.0 95.916977 2666.0 115.486397 2847.0 118.653809 3569.0 158.964523 3758.0 208.692841 4945.0 208.714264 5879.0 210.016586 5076.0 218.943375 2721.0 226.951584 21185.0 228.026489 35651.0 244.130585 1185291.0 247.385193 2830.0 251.045517 2556.0 262.141052 5361.0 285.157562 55518.0 292.133026 3120.0 365.161224 3018.0 431.157227 1103652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112368 PEPMASS=460.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C(F)(F)F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-5-7-15(8-6-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-14-4-2-3-13(9-14)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=GKWNPGRKPARHRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112368 SCANS=9934 82.389229 4067.0 97.653358 3396.0 98.701729 3064.0 104.272476 4583.0 118.642662 3786.0 127.181679 3824.0 132.433853 3219.0 157.955811 3995.0 212.081497 76441.0 213.090424 34772.0 216.058289 5102.0 230.03801 60683.0 244.053558 590029.0 256.041077 4010.0 257.048615 173171.0 262.063873 44844.0 271.064362 1760259.0 299.059265 5541474.0 354.63324 4181.0 442.09549 13629.0 460.104309 1523141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112369 PEPMASS=458.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C(F)(F)F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-5-7-15(8-6-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-14-4-2-3-13(9-14)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=GKWNPGRKPARHRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112369 SCANS=9935 53.225731 2745.0 53.228649 2706.0 54.536861 2702.0 57.975029 15198.0 62.793369 2601.0 64.051857 2551.0 65.014038 6855.0 65.997887 4471.0 71.404213 2485.0 73.953987 3497.0 92.025009 14903.0 104.289757 3976.0 106.178177 2911.0 118.657417 3869.0 155.048416 5217.0 155.0616 105923.0 165.141373 3018.0 191.992889 4386.0 198.067734 4558.0 199.025269 66619.0 204.010391 32766.0 211.998993 12362.0 213.078354 4562.0 225.07814 262262.0 228.061279 3767.0 232.004868 258763.0 234.825592 2835.0 236.072083 2967.0 240.089142 4612.0 241.073364 12786.0 255.034912 5698.0 256.042389 145115.0 257.050385 166698.0 269.051239 19011.0 271.066254 61487.0 297.044983 40904.0 298.130493 2665.0 321.904968 3276.0 384.107452 111997.0 384.16037 5832.0 458.090424 963497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112370 PEPMASS=482.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C(F)(F)F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-5-7-15(8-6-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-14-4-2-3-13(9-14)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=GKWNPGRKPARHRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112370 SCANS=9936 58.83152 2824.0 76.463287 3666.0 114.891937 3128.0 115.508987 3650.0 115.950821 2753.0 171.440216 2760.0 194.846527 3318.0 249.0746 13581.0 273.520752 3261.0 279.030823 45129.0 280.039185 58586.0 289.064575 3006.0 306.790924 3216.0 321.04068 6994.0 403.610596 3272.0 464.974518 2962.0 482.086395 4973532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112371 PEPMASS=917.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C(F)(F)F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-5-7-15(8-6-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-14-4-2-3-13(9-14)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=GKWNPGRKPARHRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112371 SCANS=9937 73.95298 4019.0 74.628036 3396.0 86.326103 3359.0 106.202721 3939.0 106.859489 4019.0 118.648514 5226.0 127.916367 4178.0 130.848587 3926.0 136.203873 4862.0 141.373505 3435.0 155.061554 15003.0 204.009033 5137.0 220.630905 5023.0 221.189041 3929.0 225.077957 42801.0 232.005096 34743.0 256.042603 19272.0 257.050201 23397.0 384.107117 22537.0 458.09024 326761.0 862.789246 4024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112372 PEPMASS=389.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)CCC2[N+](=O)[O-])c(Br)c(OC)c1OC INCHI=InChI=1S/C14H17BrN2O6/c1-21-9-6-7(11(15)14(23-3)13(9)22-2)12-8(17(19)20)4-5-10(18)16-12/h6,8,12H,4-5H2,1-3H3,(H,16,18) INCHIAUX=XUYCOOVBDZXMHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112372 SCANS=9938 63.631649 2689.0 66.740433 3402.0 68.049782 11752.0 72.044769 5509.0 75.669472 2853.0 84.044823 4383.0 96.043983 3368.0 97.052177 108047.0 101.754707 2733.0 104.280357 2888.0 111.596222 3404.0 113.04686 13017.0 115.049599 3041.0 118.064873 3185.0 118.654388 3069.0 120.043854 12586.0 130.064957 4751.0 133.051895 11880.0 134.059799 5148.0 138.055969 3377.0 143.044891 73365.0 146.059677 13717.0 147.067566 7343.0 148.038422 3646.0 148.075195 4302.0 153.053833 3744.0 157.051743 3714.0 158.060013 6958.0 159.067245 3329.0 159.080902 6468.0 160.039383 3733.0 160.075256 3676.0 162.054367 7006.0 163.06221 4336.0 164.070251 3846.0 168.077942 43992.0 173.046402 4022.0 174.05426 21836.0 175.06192 36967.0 176.032837 3765.0 176.069824 7188.0 178.049286 16142.0 180.065643 4286.0 181.085754 47728.0 185.400284 3634.0 188.033691 7464.0 188.083557 111600.0 189.091766 31103.0 190.062912 35557.0 190.085922 147310.0 191.05394 26016.0 191.072449 14308.0 191.088577 3403.0 195.088516 13937.0 201.041824 43853.0 202.049881 14035.0 203.05629 26130.0 204.081116 34571.0 205.085632 1293410.0 206.044907 25596.0 206.09642 87363.0 209.081131 5178.0 216.06543 12722.0 217.072083 6531.0 218.044891 6912.0 218.080215 87593.0 219.052017 15818.0 219.101532 157152.0 220.095123 5916.0 221.079208 18312.0 221.102142 5228.0 222.111771 19629.0 228.983734 3691.0 231.972488 19218.0 232.095993 25942.0 233.068481 29698.0 234.075394 207284.0 246.996094 28710.0 247.095764 26881.0 248.090988 67462.0 249.099411 37359.0 250.069763 6376.0 250.969696 3609.0 251.078659 6135.0 252.985947 6485.0 258.995972 34341.0 263.114685 55492.0 263.964996 103530.0 264.122314 328808.0 265.106354 62012.0 266.952789 15503.0 267.000488 58053.0 268.97937 63782.0 269.979065 3505.0 274.006653 260996.0 274.989624 19484.0 280.96756 15178.0 281.973907 6043.0 282.995483 17353.0 292.080383 53571.0 293.088165 13405.0 295.989502 5689.0 297.969604 4657.0 298.016785 15694.0 299.985504 22920.0 300.020752 4174.0 310.115997 28159.0 339.985474 3342.0 341.023499 5804.0 342.034027 50887.0 343.040405 552391.0 372.006744 93844.0 389.033142 2020357.0 389.24823 61484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112373 PEPMASS=342.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C16H11N3O6/c17-6-10-13(9-3-1-2-4-11(9)19(22)23)15-14(25-16(10)18)12(21)5-8(7-20)24-15/h1-5,13,20H,7,18H2 INCHIAUX=YYZJHCHFUGRDDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112373 SCANS=9939 55.01823 14332.0 56.190189 2798.0 57.03389 12682.0 67.018227 70397.0 68.013298 3615.0 68.997551 3669.0 69.992401 3892.0 71.013451 2950.0 72.198982 2565.0 73.942093 2618.0 82.386543 2616.0 83.013023 20412.0 85.024246 2590.0 85.028603 44403.0 97.028313 26210.0 101.023277 41657.0 111.007561 5677.0 113.022873 19006.0 120.044159 56727.0 129.044785 12734.0 130.028717 40831.0 131.060928 4609.0 132.044266 35191.0 134.023605 3804.0 141.017929 55085.0 141.044586 27014.0 142.051926 4254.0 143.033722 10957.0 143.05983 10383.0 144.044495 4028.0 144.055435 25656.0 145.039658 10523.0 146.023621 4882.0 152.036438 6191.0 153.044342 17629.0 154.064056 3203.0 155.059998 18106.0 156.055435 10593.0 157.039505 142280.0 158.044983 18730.0 159.028793 121962.0 159.054703 92903.0 160.039444 11640.0 162.05481 6744.0 163.049545 23156.0 166.012634 5887.0 166.039505 13856.0 167.046799 5134.0 168.055191 16060.0 168.97023 3265.0 169.039688 37094.0 169.062424 3696.0 169.076508 4023.0 170.059448 12021.0 171.055023 18352.0 172.050751 31338.0 175.049911 2927.0 176.034973 4822.0 179.059784 11739.0 180.029587 8841.0 181.038269 19742.0 182.046722 17786.0 183.054596 33423.0 184.022919 3915.0 184.050125 12211.0 185.034348 58346.0 185.056808 5051.0 186.066544 23534.0 187.049805 12807.0 194.084122 22823.0 195.054932 5721.0 196.049866 21496.0 197.034103 33807.0 197.057312 16911.0 198.064758 5065.0 199.049805 6115.0 200.044357 31416.0 201.053589 4256.0 207.054779 3708.0 210.042496 6069.0 211.050797 22407.0 212.04512 65224.0 213.067017 4178.0 214.061111 36952.0 215.044647 16544.0 218.056076 12225.0 222.06427 5023.0 224.043198 8680.0 225.029251 6356.0 225.052933 15837.0 226.03685 9782.0 226.058823 8001.0 227.044968 26767.0 234.053802 3770.0 235.049332 17211.0 236.057755 53481.0 237.065704 4684.0 238.060532 6667.0 239.043228 6262.0 242.054871 20495.0 244.061417 4202.0 249.065933 4704.0 250.074402 32611.0 253.060516 103381.0 254.030365 3864.0 255.039093 13518.0 258.05249 3713.0 263.043213 4070.0 264.052307 158873.0 266.057617 3971.0 267.036713 3897.0 268.0737 3761.0 272.053802 4383.0 279.039856 6205.0 280.044373 5125.0 280.07431 4991.0 281.054932 118776.0 281.089844 3882.0 282.062744 20422.0 294.051575 6616.0 298.061432 3166.0 299.066742 79249.0 302.040558 3510.0 308.037445 5724.0 308.07074 3757.0 315.058807 6334.0 324.060791 1441797.0 325.066772 12271.0 342.071411 312268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112374 PEPMASS=340.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C16H11N3O6/c17-6-10-13(9-3-1-2-4-11(9)19(22)23)15-14(25-16(10)18)12(21)5-8(7-20)24-15/h1-5,13,20H,7,18H2 INCHIAUX=YYZJHCHFUGRDDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112374 SCANS=9940 57.978031 2248.0 59.302471 2177.0 64.690918 2258.0 65.014168 1108044.0 65.998161 3382.0 78.910172 2907.0 97.28685 2731.0 99.008904 3956.0 180.766739 2335.0 194.036163 14594.0 209.035385 4087.0 211.15564 3121.0 225.054428 4226.0 313.046906 42871.0 322.047791 5344.0 340.059845 17155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112375 PEPMASS=364.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C16H11N3O6/c17-6-10-13(9-3-1-2-4-11(9)19(22)23)15-14(25-16(10)18)12(21)5-8(7-20)24-15/h1-5,13,20H,7,18H2 INCHIAUX=YYZJHCHFUGRDDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112375 SCANS=9941 66.667412 2198.0 73.939339 2351.0 82.389153 3224.0 103.267151 3286.0 119.934082 2443.0 148.077621 2844.0 153.628784 3257.0 157.930313 2364.0 157.945831 2865.0 163.115631 2397.0 197.248276 2360.0 250.696335 2398.0 254.040863 2797.0 266.040802 13542.0 294.036774 19982.0 331.962311 2434.0 337.04184 27258.0 364.052948 567042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112376 PEPMASS=376.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C16H11N3O6/c17-6-10-13(9-3-1-2-4-11(9)19(22)23)15-14(25-16(10)18)12(21)5-8(7-20)24-15/h1-5,13,20H,7,18H2 INCHIAUX=YYZJHCHFUGRDDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112376 SCANS=9942 58.321911 2616.0 65.014137 40651.0 69.962288 2011.0 74.173393 2021.0 135.680267 2262.0 183.91301 3455.0 257.912964 5105.0 340.056244 3950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112377 PEPMASS=461.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(20S)-Panaxadiol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1 INCHI=InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 INCHIAUX=PVLHOJXLNBFHDX-XNWPAUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112377 SCANS=9943 55.05455 4798.0 57.07029 15433.0 59.049591 18598.0 60.550571 4643.0 67.054573 69513.0 69.070107 96190.0 69.074081 6945.0 71.049461 6965.0 71.085716 18850.0 73.867233 3921.0 79.054398 24323.0 81.070061 369009.0 82.416519 3530.0 83.085732 38508.0 84.855553 3394.0 91.054367 9149.0 93.069839 63937.0 95.08548 395383.0 97.100952 27414.0 99.080353 421564.0 105.069763 72646.0 107.085373 180766.0 109.101059 1185527.0 111.080582 8657.0 111.116493 41206.0 113.095352 5308.0 119.085381 203798.0 121.100998 215647.0 123.116577 361812.0 125.096428 6397.0 125.132111 4663.0 127.111557 1877182.0 131.085358 7796.0 133.101028 191981.0 135.116638 230507.0 137.132156 57241.0 139.111893 27555.0 145.100555 30093.0 147.116562 229104.0 149.132401 136151.0 149.143906 3388.0 151.111008 4626.0 151.148239 22536.0 157.679352 4307.0 159.11644 53316.0 161.132187 245830.0 163.14772 108307.0 165.127182 6766.0 165.163391 6482.0 171.116196 15528.0 173.132324 53783.0 175.147858 110436.0 177.16333 54140.0 179.142776 36699.0 185.132675 6676.0 187.147903 66081.0 189.163528 243240.0 191.143295 4080.0 191.178909 125478.0 199.14801 5701.0 201.162842 38583.0 203.179016 205499.0 205.158859 7518.0 205.193939 26655.0 207.173904 331959.0 208.846024 17745.0 213.163818 7642.0 215.179123 62769.0 217.194595 435947.0 219.210419 14727.0 221.189682 21140.0 227.179733 20525.0 229.194305 49789.0 231.211227 28913.0 233.225754 4538.0 235.204849 54371.0 239.177841 4643.0 241.194626 23530.0 243.21048 36119.0 245.225235 37843.0 247.205963 7891.0 247.241104 5240.0 251.284409 3902.0 255.210449 24275.0 257.197754 5660.0 257.224762 46111.0 259.208069 3888.0 259.241241 25619.0 261.219727 33569.0 269.226868 15456.0 271.240997 77836.0 273.222717 7118.0 273.257599 25850.0 275.236359 5990.0 281.225006 7396.0 283.240112 31125.0 285.256989 69463.0 287.237152 7011.0 295.241089 6687.0 297.255768 35249.0 299.271545 7624.0 301.252014 20080.0 311.272919 24555.0 313.2883 5104.0 315.268066 33030.0 323.27356 6239.0 325.289551 4515.0 329.28363 23961.0 337.286377 7990.0 341.282196 6418.0 343.298004 6123.0 351.303284 63627.0 355.29895 6875.0 367.335266 57604.0 369.313782 135910.0 385.344421 11713.0 407.365906 394682.0 425.241791 6327.0 425.376587 1710211.0 443.387115 1862141.0 461.397797 2613816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112378 PEPMASS=443.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(20S)-Panaxadiol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1 INCHI=InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 INCHIAUX=PVLHOJXLNBFHDX-XNWPAUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112378 SCANS=9944 51.67091 2903.0 54.094929 2953.0 55.054722 15188.0 57.07037 12637.0 59.049519 43418.0 67.054619 37700.0 68.530602 2827.0 69.070129 97834.0 71.04953 7427.0 71.085693 12291.0 79.054497 13159.0 81.070091 149959.0 83.085663 40238.0 85.101021 3243.0 91.054466 6552.0 93.069962 54039.0 95.085503 241470.0 97.063972 4920.0 97.101189 29279.0 99.080307 103678.0 104.309731 4921.0 105.069839 51043.0 107.085342 132633.0 109.064323 3470.0 109.101028 408763.0 111.080406 6499.0 111.116768 39740.0 111.124977 5137.0 113.095901 20221.0 119.08535 172376.0 119.094902 6202.0 121.101044 152004.0 123.116623 129069.0 125.096283 5328.0 127.111397 108981.0 131.085663 5199.0 133.100998 212870.0 135.116608 188818.0 137.095779 3769.0 137.132462 47353.0 137.249969 3332.0 139.11116 25512.0 145.101089 22095.0 147.116577 133825.0 149.132263 93040.0 151.111954 5907.0 151.147964 17188.0 153.127106 6539.0 159.116409 38720.0 161.132111 141040.0 163.147736 95990.0 165.127335 4885.0 167.600204 3696.0 171.116394 5017.0 173.132019 42847.0 175.147888 90556.0 177.163635 54357.0 179.142715 18175.0 185.132156 4911.0 187.147903 51510.0 189.163345 197827.0 191.142502 3433.0 191.179062 90446.0 193.158325 4924.0 199.147659 6383.0 201.163055 36480.0 203.179169 101915.0 205.158585 4126.0 205.194153 24263.0 207.174026 174253.0 213.163345 6854.0 215.179428 45066.0 217.19455 168518.0 219.210312 15004.0 221.189194 27104.0 227.179565 6802.0 229.193466 29270.0 231.210602 18701.0 235.205658 28352.0 241.194778 13417.0 243.210327 21813.0 245.22583 20687.0 247.209183 4010.0 247.241699 13711.0 255.210907 6890.0 257.225555 26765.0 259.204224 3876.0 259.241364 7226.0 261.220245 20004.0 269.227539 15071.0 271.241547 53234.0 273.221558 7367.0 273.257355 24884.0 275.236542 6033.0 283.24118 15908.0 285.257111 47056.0 287.235413 4486.0 289.252106 7566.0 295.23999 4022.0 297.257904 22183.0 299.274017 4716.0 301.253784 6564.0 303.267609 5860.0 311.271759 13647.0 313.288391 14697.0 315.266418 27427.0 323.271179 5111.0 325.289246 4182.0 329.282471 13841.0 337.286713 5695.0 351.303772 23700.0 355.297729 5878.0 367.333588 20046.0 369.315674 24526.0 385.352631 4476.0 387.326294 5590.0 407.366241 174019.0 425.376587 509309.0 443.387238 3809855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112379 PEPMASS=638.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-(N-naphthylcarbamoyl)-12-oxopentacyclo[12.8.0. 0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc6ccccc56)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C42H55NO4/c1-26(44)47-34-17-18-40(6)33(37(34,2)3)16-19-42(8)35(40)32(45)24-29-30-25-39(5,21-20-38(30,4)22-23-41(29,42)7)36(46)43-31-15-11-13-27-12-9-10-14-28(27)31/h9-15,24,30,33-35H,16-23,25H2,1-8H3,(H,43,46) INCHIAUX=HJTFEFVAIMJPHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112379 SCANS=9945 55.05484 6318.0 67.054657 20151.0 69.070236 23429.0 73.945892 4344.0 79.054588 15320.0 81.070168 127102.0 82.391373 3770.0 83.049599 31948.0 83.085732 16336.0 90.27166 3630.0 91.054649 5169.0 92.37027 4177.0 93.069847 42909.0 95.049217 17828.0 95.078819 6588.0 95.085663 205040.0 97.064453 7836.0 97.10128 8915.0 105.069801 62927.0 107.085533 104103.0 109.064697 18747.0 109.101128 85301.0 119.085449 160841.0 121.06469 16333.0 121.091423 6587.0 121.101143 145607.0 123.080132 8938.0 123.116928 58212.0 131.085388 9077.0 133.101044 127605.0 135.080215 15455.0 135.116592 135872.0 137.097046 4755.0 137.132477 23724.0 139.111374 13737.0 143.072739 5852.0 144.08078 122989.0 145.101242 24809.0 147.080765 8283.0 147.11676 100215.0 149.095978 45310.0 149.132538 32707.0 157.101562 29631.0 159.116516 41549.0 161.096039 32661.0 161.132141 77905.0 163.112 19522.0 163.148575 17933.0 170.060654 9433.0 171.116028 28002.0 173.096268 5414.0 173.132431 82506.0 175.112 36201.0 175.147934 308181.0 177.126892 3760.0 177.16333 62610.0 183.116562 5433.0 185.132751 8183.0 187.148193 29147.0 189.128464 20207.0 189.163528 629971.0 191.144073 4791.0 191.179199 83441.0 197.132523 17652.0 199.147995 76467.0 201.128174 6823.0 201.163544 24684.0 203.143509 6793.0 203.178802 6040.0 207.174438 4229.0 211.147308 8056.0 213.163376 15717.0 215.142853 23938.0 215.179489 31806.0 215.200378 4240.0 217.158493 295424.0 219.174225 8207.0 227.17926 15269.0 229.158875 15489.0 229.194107 3873.0 231.174759 16513.0 235.169418 19121.0 239.179459 6447.0 241.194855 7123.0 243.210083 13895.0 245.190598 15387.0 253.194473 24290.0 255.211243 5675.0 257.190765 8512.0 266.154755 7237.0 267.211029 16140.0 271.20459 62809.0 273.220734 4577.0 277.178375 50461.0 285.221893 8294.0 294.185791 5700.0 346.216003 7737.0 360.184357 4657.0 360.231567 127970.0 361.235535 5249.0 362.245911 15424.0 388.223022 5670.0 389.320648 43399.0 407.329865 85045.0 442.263672 4259.0 449.339935 5573.0 467.351257 283856.0 514.206055 4143.0 560.384155 6961.0 578.397339 32352.0 581.792053 4611.0 638.419617 5156212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112380 PEPMASS=660.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-(N-naphthylcarbamoyl)-12-oxopentacyclo[12.8.0. 0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc6ccccc56)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C42H55NO4/c1-26(44)47-34-17-18-40(6)33(37(34,2)3)16-19-42(8)35(40)32(45)24-29-30-25-39(5,21-20-38(30,4)22-23-41(29,42)7)36(46)43-31-15-11-13-27-12-9-10-14-28(27)31/h9-15,24,30,33-35H,16-23,25H2,1-8H3,(H,43,46) INCHIAUX=HJTFEFVAIMJPHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112380 SCANS=9946 54.93758 3596.0 56.264778 3470.0 60.53352 3722.0 69.228127 3516.0 70.18441 4280.0 73.949181 4386.0 83.010628 13840.0 92.368988 4427.0 95.085449 17935.0 99.743973 3468.0 105.069351 4315.0 107.085083 3429.0 109.101303 4065.0 118.64566 4821.0 119.085693 6908.0 121.101379 5867.0 133.101929 5794.0 135.116882 4077.0 137.131409 3528.0 147.11647 4759.0 161.131699 4114.0 175.148392 5374.0 184.88884 3618.0 189.163681 24877.0 208.674057 4083.0 217.158737 16984.0 253.837341 3826.0 270.886383 3837.0 291.163025 4784.0 309.692139 3512.0 407.329254 6255.0 461.071777 4189.0 508.640137 3765.0 600.380737 281559.0 618.389465 57299.0 641.407104 14414.0 660.401794 5205959.0 678.412292 1276270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112381 PEPMASS=636.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-(N-naphthylcarbamoyl)-12-oxopentacyclo[12.8.0. 0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc6ccccc56)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C42H55NO4/c1-26(44)47-34-17-18-40(6)33(37(34,2)3)16-19-42(8)35(40)32(45)24-29-30-25-39(5,21-20-38(30,4)22-23-41(29,42)7)36(46)43-31-15-11-13-27-12-9-10-14-28(27)31/h9-15,24,30,33-35H,16-23,25H2,1-8H3,(H,43,46) INCHIAUX=HJTFEFVAIMJPHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112381 SCANS=9947 52.115978 2882.0 92.387222 3468.0 136.224792 4239.0 140.208847 3321.0 142.066071 428870.0 211.364136 4705.0 397.671783 4238.0 451.322754 6992.0 465.33847 14912.0 576.385925 51566.0 636.406494 3037738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112382 PEPMASS=460.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H19ClFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-13-7-8-17(23)16(22)10-13/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KRNJJRTUVZKALA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112382 SCANS=9948 50.373009 2384.0 55.673828 2526.0 78.774384 2532.0 84.331573 2328.0 104.293228 3351.0 112.786209 2583.0 128.05043 3743.0 130.066193 4108.0 144.00177 20022.0 144.045135 6009.0 158.047928 5892.0 158.060989 17406.0 176.071396 9440.0 184.040283 14565.0 191.154922 2769.0 199.123825 43909.0 201.100861 2688.0 202.050629 11532.0 213.103348 30477.0 215.117569 3576.0 217.706375 2606.0 229.097992 24453.0 243.113876 14015.0 269.093658 11713.0 323.548859 2646.0 329.049957 13570.0 414.102692 432204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112383 PEPMASS=414.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H19ClFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-13-7-8-17(23)16(22)10-13/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KRNJJRTUVZKALA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112383 SCANS=9949 59.013359 14732.0 63.704399 2801.0 80.050018 4550.0 86.060822 4287.0 92.050697 12630.0 100.076553 5190.0 107.926376 3531.0 115.055092 21552.0 116.050453 29050.0 123.894897 3302.0 128.050522 148094.0 130.066132 192658.0 132.045288 25139.0 142.066132 19540.0 143.061325 7417.0 144.002167 230355.0 144.04541 168425.0 144.058121 6622.0 144.081802 14417.0 146.06102 5715.0 156.046295 6952.0 156.069168 45825.0 157.07753 24558.0 157.975586 3811.0 158.048309 138367.0 158.061356 252909.0 160.040176 125588.0 169.980957 15260.0 172.040039 16764.0 174.056427 6940.0 176.071686 137713.0 176.088928 7413.0 183.092682 6867.0 184.040207 200964.0 186.05542 5533.0 197.108047 57332.0 199.1241 489709.0 201.103195 111501.0 201.124237 4677.0 202.051025 93428.0 209.863037 4990.0 213.103378 327810.0 215.119049 70020.0 225.103348 12217.0 228.030106 5967.0 228.092911 5198.0 229.098099 383172.0 231.113617 14005.0 243.11348 125715.0 245.093292 120146.0 245.118439 5050.0 269.093109 237691.0 275.103882 125338.0 275.135345 6012.0 287.102203 3869.0 293.073792 3835.0 329.049835 473635.0 356.097931 6720.0 414.102875 4250967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112384 PEPMASS=416.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H19ClFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-13-7-8-17(23)16(22)10-13/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KRNJJRTUVZKALA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112384 SCANS=9950 56.84024 2771.0 70.065407 3130.0 84.657387 2737.0 92.372849 3941.0 118.430603 3289.0 122.293411 2850.0 128.049683 7147.0 130.065094 108965.0 136.204544 3855.0 144.043869 20740.0 146.060059 88475.0 156.04306 4154.0 157.076355 10656.0 158.059998 169755.0 173.070938 6997.0 186.054764 18855.0 197.990051 2882.0 201.065125 25172.0 210.236908 3593.0 215.117874 23203.0 231.112442 207384.0 243.112396 843312.0 271.107208 2999593.0 284.139404 38538.0 416.183777 17899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112385 PEPMASS=438.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H19ClFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-13-7-8-17(23)16(22)10-13/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KRNJJRTUVZKALA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112385 SCANS=9951 51.81982 2310.0 60.501221 2764.0 66.738548 2853.0 72.490273 2819.0 92.373482 3768.0 114.607323 2732.0 120.967232 3146.0 136.197174 3876.0 185.389221 3033.0 186.214722 2831.0 195.255386 2659.0 210.603546 4483.0 243.111893 10098.0 271.107178 16865.0 307.103546 4705.0 398.10611 4551.0 430.521759 3072.0 438.098267 2927481.0 447.098114 3276.0 456.110901 4995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112386 PEPMASS=432.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C21H15Cl2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CURQUTOACWBJAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112386 SCANS=9952 65.669373 2711.0 66.740593 2953.0 69.928673 2815.0 73.109756 2906.0 79.323624 2937.0 86.024017 28486.0 88.762833 2825.0 92.372566 3173.0 104.281273 4048.0 114.055199 33711.0 121.028557 22387.0 130.001984 3006.0 133.109558 2882.0 162.929657 2877.0 163.039032 52440.0 168.043701 4895.0 172.955658 89954.0 197.986923 17961.0 201.858536 3639.0 207.029236 3636.0 212.033875 6022.0 214.049561 11976.0 223.54039 2908.0 224.994766 3548.0 226.950607 5196.0 227.953552 4737.0 240.028961 670799.0 258.03952 205198.0 258.070282 7016.0 265.976349 4175.0 281.05661 13601.0 283.015533 302436.0 286.070831 1567519.0 307.015778 3168.0 318.992096 59211.0 350.020325 20256.0 385.998047 348973.0 432.039612 519392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112387 PEPMASS=430.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C21H15Cl2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CURQUTOACWBJAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112387 SCANS=9953 61.038029 2230.0 65.998207 231074.0 77.075691 2351.0 84.00885 3171.0 104.294762 2477.0 112.040443 636681.0 117.034866 4933.0 131.354904 3088.0 132.057373 2763.0 161.024353 399789.0 197.935547 2320.0 211.233871 2928.0 260.877197 2677.0 267.479248 2390.0 383.984161 30192.0 430.026947 72150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112388 PEPMASS=454.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C21H15Cl2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CURQUTOACWBJAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112388 SCANS=9954 62.3102 2312.0 62.705109 2399.0 63.6758 2476.0 73.259064 2947.0 73.946037 2680.0 82.390373 2645.0 92.369263 3094.0 106.265053 2580.0 114.235771 2881.0 118.64476 3013.0 131.886047 2732.0 150.184631 2998.0 151.677734 2756.0 193.771103 3428.0 281.420441 2525.0 296.108643 2442.0 407.979889 160607.0 449.004028 16257.0 454.021729 1056117.0 472.03067 5320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112389 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-methylphenyl)methyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CN=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-14-3-7-16(8-4-14)11-23-18(28)12-30-22-26-19-20(24-13-25-21(19)29)27(22)17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,28)(H,24,25,29) INCHIAUX=OTBFSZPIOPCOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112389 SCANS=9955 58.978161 2645.0 66.250343 3562.0 79.054497 11330.0 103.054237 5516.0 104.281021 2877.0 105.069923 558286.0 118.648079 3145.0 155.006378 2728.0 212.081696 18097.0 213.089966 6550.0 221.158203 3397.0 230.03775 15921.0 244.053635 161895.0 257.049011 66746.0 262.064331 16130.0 271.064453 709792.0 299.059418 3063154.0 316.085754 5555.0 354.161041 2946.0 420.148285 771425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112390 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(4-methylphenyl)methyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CN=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-14-3-7-16(8-4-14)11-23-18(28)12-30-22-26-19-20(24-13-25-21(19)29)27(22)17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,28)(H,24,25,29) INCHIAUX=OTBFSZPIOPCOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112390 SCANS=9956 57.315022 2511.0 57.97504 4781.0 65.014122 6276.0 65.997978 6232.0 66.745064 2381.0 82.540901 2542.0 86.26461 2758.0 92.025223 26918.0 92.383949 3713.0 103.346687 2854.0 104.293823 2897.0 105.444366 2819.0 132.244308 2686.0 146.9608 2844.0 147.981064 3216.0 155.061432 146872.0 172.52655 3273.0 180.617477 2603.0 197.059906 3387.0 198.066376 3579.0 220.654678 2579.0 225.07814 567620.0 241.074036 3576.0 255.035538 11886.0 256.042358 192679.0 257.05011 9801.0 269.049805 11325.0 271.065613 18763.0 274.193634 2591.0 285.074585 2803.0 297.045197 21459.0 344.150635 10444.0 367.315948 2907.0 375.125793 3050.0 418.134155 528434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112391 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-methylphenyl)methyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CN=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-14-3-7-16(8-4-14)11-23-18(28)12-30-22-26-19-20(24-13-25-21(19)29)27(22)17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,28)(H,24,25,29) INCHIAUX=OTBFSZPIOPCOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112391 SCANS=9957 52.98024 3005.0 55.91396 3065.0 62.247841 2918.0 66.735397 3496.0 118.644463 3068.0 216.044983 11472.0 249.074127 25874.0 279.030975 64603.0 280.038727 78473.0 293.047638 10394.0 321.04071 68281.0 442.130249 4091355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112392 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Myricitrin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 INCHIAUX=DCYOADKBABEMIQ-OWMUPTOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112392 SCANS=9958 51.945 3225.0 53.013191 2787.0 63.11668 2878.0 70.944717 2737.0 73.966316 3778.0 82.412407 3119.0 92.392319 4125.0 105.606117 3201.0 106.26757 3010.0 123.71833 2882.0 137.024307 14713.0 151.003937 42084.0 159.529739 3189.0 163.003754 3886.0 178.998856 88578.0 242.021957 18794.0 259.024536 11868.0 270.017548 66206.0 271.025146 180855.0 287.019775 95142.0 288.028168 18349.0 299.023102 4489.0 316.022675 1422952.0 317.030518 248717.0 396.980133 3673.0 427.231842 3012.0 463.08902 2574160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112393 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Myricitrin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 INCHIAUX=DCYOADKBABEMIQ-OWMUPTOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112393 SCANS=9959 51.21957 3044.0 57.034 28300.0 67.396767 2496.0 71.049583 244052.0 83.025932 2686.0 85.028671 307931.0 87.043983 2926.0 95.362518 2533.0 107.002388 2964.0 118.100853 2659.0 125.778267 2509.0 129.054611 137796.0 131.002289 2452.0 142.579819 3066.0 147.065308 35291.0 153.017517 10429.0 162.777802 2687.0 165.017899 6148.0 245.042938 3272.0 254.261719 3041.0 263.054474 3896.0 273.03891 17971.0 301.03653 4989.0 319.044586 1537802.0 329.026245 9232.0 343.046387 6002.0 361.055267 16189.0 385.05368 5068.0 429.079712 11065.0 447.092255 6520.0 465.101135 36292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112394 PEPMASS=487.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Myricitrin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 INCHIAUX=DCYOADKBABEMIQ-OWMUPTOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112394 SCANS=9960 51.782532 3112.0 65.209213 3088.0 66.744926 3375.0 71.04921 12162.0 72.383499 2985.0 80.610283 2870.0 81.336349 2958.0 85.028847 24426.0 92.379356 3916.0 104.286568 3116.0 136.209457 3399.0 169.047043 163993.0 170.089066 2993.0 210.4487 6339.0 231.32016 3873.0 244.783249 3837.0 340.018311 13188.0 341.026337 976847.0 359.036621 12677.0 370.481964 3760.0 382.055054 4825.0 405.910309 3082.0 413.046448 3486.0 487.084351 2800456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112395 PEPMASS=927.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Myricitrin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 INCHIAUX=DCYOADKBABEMIQ-OWMUPTOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112395 SCANS=9961 92.396187 4390.0 136.237778 3949.0 151.003357 4553.0 178.998367 15968.0 270.013 4678.0 271.024628 23770.0 287.019867 8856.0 292.589386 4135.0 315.97937 8482.0 316.022461 397560.0 317.029449 71057.0 463.088837 1245141.0 927.211487 5141.0 954.794067 3953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112396 PEPMASS=512.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-oxochromen-3-yl)-N-[(2-iodophenyl)carbonylamino]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)c1ccccc1I INCHI=InChI=1S/C17H10BrIN2O4/c18-10-5-6-14-9(7-10)8-12(17(24)25-14)16(23)21-20-15(22)11-3-1-2-4-13(11)19/h1-8H,(H,20,22)(H,21,23) INCHIAUX=QJMKHQJVWUFIQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112396 SCANS=9962 50.01572 3660.0 51.023418 5451.0 52.031319 27531.0 52.316021 3449.0 55.0182 5711.0 62.450409 3306.0 64.030937 3818.0 76.02713 3395.0 76.03138 10792.0 81.033524 3723.0 94.041412 454410.0 98.036003 5797.0 118.659073 4120.0 123.372963 3186.0 136.221649 3874.0 157.978394 4496.0 202.935104 20206.0 230.026794 5496.0 230.929901 8143844.0 231.838989 6856.0 306.903748 4954.0 427.189453 3613.0 494.882568 18818.0 512.893921 1121185.0 513.119629 17226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112397 PEPMASS=510.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-oxochromen-3-yl)-N-[(2-iodophenyl)carbonylamino]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)c1ccccc1I INCHI=InChI=1S/C17H10BrIN2O4/c18-10-5-6-14-9(7-10)8-12(17(24)25-14)16(23)21-20-15(22)11-3-1-2-4-13(11)19/h1-8H,(H,20,22)(H,21,23) INCHIAUX=QJMKHQJVWUFIQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112397 SCANS=9963 71.639214 3247.0 78.918716 14999.0 95.956787 2939.0 101.633636 3819.0 114.588997 3172.0 126.905083 3493285.0 132.032867 23635.0 174.212387 3029.0 194.945068 33326.0 197.633438 3902.0 220.709503 3434.0 222.940323 23954.0 238.935379 3672.0 242.94223 38607.0 249.38678 3316.0 254.049911 4099.0 262.945923 34572.0 286.932343 212940.0 300.5 3323.0 314.979187 7396.0 354.971161 6161.0 375.072662 28215.0 382.967194 152619.0 397.055359 25566.0 443.06427 23612.0 465.045227 40080.0 510.879608 1687884.0 1008.567627 3770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112398 PEPMASS=534.876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-oxochromen-3-yl)-N-[(2-iodophenyl)carbonylamino]carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)c1ccccc1I INCHI=InChI=1S/C17H10BrIN2O4/c18-10-5-6-14-9(7-10)8-12(17(24)25-14)16(23)21-20-15(22)11-3-1-2-4-13(11)19/h1-8H,(H,20,22)(H,21,23) INCHIAUX=QJMKHQJVWUFIQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112398 SCANS=9964 50.915211 2903.0 51.561039 3104.0 56.96526 19113.0 60.958149 4592.0 82.402527 4057.0 94.041138 3755.0 104.291069 3189.0 113.623917 3130.0 117.937462 3009.0 140.939835 3425.0 157.976669 3690.0 209.961349 5984.0 230.930405 58374.0 231.93306 16401.0 262.483337 3764.0 286.941925 46123.0 290.925934 259942.0 304.209869 2981.0 497.889099 3612.0 525.368347 5876.0 525.85791 4164.0 534.367737 77184.0 534.87561 5303056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112399 PEPMASS=244.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,9-dimethyl-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4-carboxylic aci d CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c2c1NC(C(=O)O)C1CC=CC21 INCHI=InChI=1S/C15H17NO2/c1-8-6-7-9(2)13-12(8)10-4-3-5-11(10)14(16-13)15(17)18/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18) INCHIAUX=UFDYDBRQKBXJOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112399 SCANS=9965 62.424301 2692.0 77.039062 3426.0 81.033783 53210.0 99.043869 6549.0 104.320412 4394.0 105.069763 5777.0 117.057648 7068.0 119.385986 2723.0 122.096443 19168.0 123.043762 4328.0 132.080811 1428380.0 136.254227 3251.0 145.088791 5294.0 146.097 10525.0 158.096405 302057.0 159.104248 18799.0 160.075638 19601.0 174.09169 6155.0 178.086227 3004526.0 183.103668 22500.0 184.111832 42188.0 185.090271 3344.0 185.120041 41906.0 198.127716 1133261.0 200.14328 36640.0 201.0298 4832.0 202.086548 32071.0 203.093628 6673.0 203.533478 4416.0 211.097946 6651.0 212.538239 13305.0 216.138275 72164.0 224.045273 3641.0 226.122223 63807.0 244.133087 2694636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112400 PEPMASS=242.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,9-dimethyl-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4-carboxylic aci d CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c2c1NC(C(=O)O)C1CC=CC21 INCHI=InChI=1S/C15H17NO2/c1-8-6-7-9(2)13-12(8)10-4-3-5-11(10)14(16-13)15(17)18/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18) INCHIAUX=UFDYDBRQKBXJOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112400 SCANS=9966 86.883949 2236.0 87.872643 2505.0 88.076782 2180.0 120.082047 26745.0 125.669678 2441.0 171.921722 2345.0 174.956863 3058.0 176.63768 2415.0 198.129044 51685.0 209.035202 2705.0 216.592911 2648.0 221.987823 2686.0 242.118958 1876893.0 439.754425 3282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112401 PEPMASS=436.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-10-6-15(7-11-17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=IWIJIZKGZSRXOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112401 SCANS=9967 66.732712 3489.0 69.250893 3490.0 69.731651 4306.0 98.477287 4019.0 150.054062 6631.0 161.082779 18083.0 161.399567 4505.0 173.551773 3377.0 212.081329 96616.0 213.089417 35906.0 216.059555 3753.0 230.013977 5635.0 230.037994 78215.0 238.082336 6589.0 244.053436 798476.0 257.048492 270191.0 257.079102 3770.0 262.06485 64744.0 271.064331 2928139.0 272.914276 4121.0 284.035095 4167.0 297.694489 7708.0 297.732941 17895.0 299.059174 10226722.0 300.396454 14835.0 300.43277 4815.0 418.131592 26524.0 436.142792 1516820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112402 PEPMASS=434.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-10-6-15(7-11-17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=IWIJIZKGZSRXOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112402 SCANS=9968 57.975052 14943.0 65.014214 27554.0 65.997971 18549.0 68.013474 3450.0 71.388672 2545.0 91.230347 2800.0 92.025253 33973.0 100.589523 2821.0 106.646896 2773.0 146.023926 11993.0 155.061203 242046.0 174.954666 4668.0 179.005096 25825.0 197.059006 11174.0 198.067123 6464.0 208.023285 4858.0 208.043518 72864.0 209.380173 10791.0 216.963058 2936.0 225.077942 963222.0 241.074066 14542.0 241.663986 2843.0 255.035019 16300.0 256.042084 316708.0 257.049591 132711.0 269.049652 26356.0 271.06543 49634.0 297.045441 50456.0 331.10553 30125.0 331.277252 3027.0 360.146179 33167.0 434.12915 1175080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112403 PEPMASS=458.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-10-6-15(7-11-17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=IWIJIZKGZSRXOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112403 SCANS=9969 52.735481 3113.0 104.279411 3773.0 132.11264 3626.0 232.040207 6865.0 249.073898 56220.0 266.955322 3805.0 279.030762 131605.0 280.038513 164593.0 281.04538 5705.0 281.091522 3312.0 289.069641 21569.0 293.046356 17116.0 321.040314 90230.0 429.085571 25590.0 430.094208 6421.0 455.608002 13297.0 457.612946 15196.0 458.124725 6760818.0 460.664673 7450.0 476.112762 4731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112404 PEPMASS=305.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1O INCHI=InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3 INCHIAUX=VVSWDMJYIDBTMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112404 SCANS=9970 51.48373 2391.0 82.382301 2870.0 88.040573 2572.0 89.688232 2390.0 90.976883 3145.0 92.361687 2813.0 263.902832 3438.0 305.099426 2769212.0 323.109772 38844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112405 PEPMASS=283.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1O INCHI=InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3 INCHIAUX=VVSWDMJYIDBTMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112405 SCANS=9971 53.0392 5073.0 57.03389 13367.0 61.028721 9318.0 67.03389 2214.0 69.033958 205762.0 71.049507 25469.0 73.028633 2427.0 73.85498 2556.0 79.021751 5750.0 79.054527 45568.0 81.033821 151798.0 83.04953 5282.0 85.028702 349906.0 87.044037 22917.0 89.059868 3239.0 91.054482 75109.0 97.028549 27520.0 99.044159 108388.0 101.023323 20250.0 103.03904 3733.0 105.033607 34387.0 107.04921 388717.0 109.020813 4008.0 109.028587 88658.0 111.043953 3576.0 117.070343 3318.0 118.633873 2709.0 121.064827 92834.0 127.03907 372318.0 129.054672 3561.0 129.069839 10974.0 131.085754 3485.0 141.05423 3777.0 145.037659 3564.0 145.049744 82121.0 145.062805 5496.0 149.059326 2926.0 157.064316 3337.0 157.435883 2234.0 159.065216 12189.0 162.974518 2948.0 180.984451 3131.0 192.010529 3345.0 201.014969 3465.0 206.007736 5992.0 210.743454 4077.0 215.014175 4617.0 222.993484 2609.0 251.023041 4622.0 251.091446 28632.0 259.964966 9797.0 283.22229 3666.0 283.259888 2507.0 301.018127 10300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112406 PEPMASS=443.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3 ,6-trihydropyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCCOC(C)C)cc(Br)c1O INCHI=InChI=1S/C18H23BrN2O6/c1-9(2)26-5-6-27-17(23)14-10(3)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-4/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24) INCHIAUX=DDFHHBJHPJDSKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112406 SCANS=9972 55.342281 3183.0 61.039951 21605.0 67.272202 3261.0 69.070297 53369.0 73.553558 3571.0 84.044327 21883.0 87.080299 22412.0 92.375191 3586.0 104.28392 4545.0 111.043793 5060.0 115.054153 5180.0 115.185997 4034.0 116.061607 14361.0 124.052223 4732.0 130.041214 4552.0 137.03418 58334.0 143.049042 24883.0 144.056931 44064.0 155.044815 58706.0 172.051498 23965.0 174.054077 13531.0 174.068237 57211.0 176.046509 194998.0 181.060379 4965.0 189.077957 91898.0 190.062042 5754.0 199.071716 18915.0 200.046097 6792.0 202.050446 16879.0 214.969788 13361.0 215.05687 5297.0 216.066101 4730.0 217.073471 89044.0 218.056488 8120.0 219.08905 4768.0 220.959686 3881.0 222.938873 34147.0 222.974869 17476.0 226.970291 40426.0 229.981186 86236.0 230.96611 6073.0 235.945511 7059.0 235.970184 15970.0 237.961914 8592.0 239.941559 6612.0 241.117554 85059.0 243.052429 74836.0 246.087997 7071.0 249.962326 24896.0 250.969864 38536.0 252.985947 127827.0 253.979843 6067.0 254.96463 863864.0 255.95993 65820.0 259.071472 19145.0 260.954742 5290.0 263.940643 113056.0 263.964508 7457.0 264.31073 4241.0 267.996307 802079.0 278.964661 6843092.0 280.175232 5183.0 280.97699 22743.0 289.944214 14221.0 295.991089 1439834.0 296.975342 19196.0 314.002228 31063.0 317.037537 15698.0 321.970673 131402.0 322.99054 96833.0 324.963715 7432.0 325.006134 118459.0 338.996887 510914.0 340.019623 5604.0 341.001801 7005.0 342.03302 59355.0 358.027374 8078.0 383.045868 9185.0 400.074646 827610.0 443.080353 3767219.0 461.088654 4566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112407 PEPMASS=441.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3 ,6-trihydropyrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCCOC(C)C)cc(Br)c1O INCHI=InChI=1S/C18H23BrN2O6/c1-9(2)26-5-6-27-17(23)14-10(3)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-4/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24) INCHIAUX=DDFHHBJHPJDSKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112407 SCANS=9973 78.918732 305469.0 82.029961 22474.0 82.050217 2975.0 84.240623 2960.0 86.904861 2771.0 157.995087 3295.0 172.040451 6648.0 174.955719 16426.0 188.035202 13208.0 190.05191 3836.0 216.030182 6941.0 239.103516 12749.0 252.94989 5739.0 265.982697 3638.0 267.99884 5961.0 302.846436 3307.0 303.112061 3827.0 304.913574 26110.0 366.034637 226186.0 368.013458 164587.0 372.904144 3994.0 382.029663 978693.0 383.037476 91930.0 383.083954 3289.0 398.061005 3081243.0 419.806549 3719.0 441.066711 1855630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112408 PEPMASS=436.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-phenylthioethyl)benzo[g]indole-3-carbox ylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCSc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25NO4S/c1-17-23(25(28)30-14-13-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)12-15-31-18-8-4-3-5-9-18/h3-11,16,27H,12-15H2,1-2H3 INCHIAUX=TZXRMYTXCUUWBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112408 SCANS=9974 52.4585 3561.0 55.7285 3378.0 58.995411 33180.0 59.049782 4427.0 66.745377 3581.0 73.956161 3979.0 82.402313 3294.0 92.381363 4150.0 98.807869 3423.0 103.054138 17771.0 104.060173 3167.0 104.290176 4157.0 108.984238 3373.0 109.010452 249572.0 135.016357 8143.0 135.026047 395143.0 137.041779 3034443.0 138.045059 17862.0 139.037643 4034.0 150.091537 5249.0 190.111938 3378.0 250.085648 16188.0 277.57547 4371.0 360.104309 4018997.0 404.130005 6675.0 436.148651 213889.0 436.699707 7007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112409 PEPMASS=458.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-phenylthioethyl)benzo[g]indole-3-carbox ylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCSc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25NO4S/c1-17-23(25(28)30-14-13-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)12-15-31-18-8-4-3-5-9-18/h3-11,16,27H,12-15H2,1-2H3 INCHIAUX=TZXRMYTXCUUWBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112409 SCANS=9975 54.140282 2553.0 66.45536 2981.0 73.653107 2774.0 78.824867 3243.0 82.40213 4310.0 92.382248 4123.0 184.33374 4416.0 208.316925 13101.0 221.854523 3179.0 261.516388 3610.0 303.203156 7168.0 455.591919 3996.0 458.13858 5638898.0 460.698334 4887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112410 PEPMASS=434.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-phenylthioethyl)benzo[g]indole-3-carbox ylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCSc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25NO4S/c1-17-23(25(28)30-14-13-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)12-15-31-18-8-4-3-5-9-18/h3-11,16,27H,12-15H2,1-2H3 INCHIAUX=TZXRMYTXCUUWBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112410 SCANS=9976 66.75473 3517.0 68.816628 2465.0 69.889236 2291.0 72.10321 2429.0 109.011711 84507.0 140.975143 2449.0 157.99765 3124.0 194.061691 26167.0 195.068878 16915.0 206.665588 2924.0 208.999817 5205.0 222.055664 10342.0 223.063995 5726.0 223.537888 2996.0 238.050415 36047.0 239.058487 24506.0 244.696976 2531.0 257.260437 2711.0 266.082489 23657.0 296.092438 29270.0 297.100616 952389.0 298.108887 46095.0 303.23114 4122.0 434.143127 614598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112411 PEPMASS=480.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-phenylthioethyl)benzo[g]indole-3-carbox ylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCSc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25NO4S/c1-17-23(25(28)30-14-13-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)12-15-31-18-8-4-3-5-9-18/h3-11,16,27H,12-15H2,1-2H3 INCHIAUX=TZXRMYTXCUUWBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112411 SCANS=9977 69.762253 2498.0 75.513763 2812.0 76.491798 2512.0 87.40712 2503.0 91.431458 2457.0 92.39888 3070.0 104.308647 2984.0 116.250153 2543.0 122.432327 2868.0 129.548355 2639.0 278.392914 2647.0 297.100922 46101.0 297.835297 2762.0 335.834656 2604.0 418.236908 2988.0 434.144012 63963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112412 PEPMASS=814.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208280 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O INCHI=InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20?,21-,22+,23+,24-,25+,26?,30?,31?,32?,33-,34-,35-,36?,37?,40?,41-/m0/s1 INCHIAUX=LQCLVBQBTUVCEQ-QVSKUXCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112412 SCANS=9978 57.057758 36380.0 58.06559 569824.0 59.049469 23942.0 67.054604 58454.0 68.049767 25131.0 69.070267 8708.0 70.065399 9297.0 72.081123 732732.0 76.352638 5183.0 79.05439 6199.0 80.777901 4964.0 82.065491 8443.0 83.049171 10437.0 83.07296 20183.0 84.08062 44833.0 85.02861 1299096.0 85.065178 5360.0 85.73613 5068.0 86.060303 10586.0 87.044006 12032.0 87.633423 5233.0 88.075752 30952.0 95.049217 816255.0 97.06501 107446.0 98.060081 26463.0 98.096474 4320940.0 99.080513 8361.0 99.104401 11058.0 100.075653 38596.0 112.112038 82166.0 113.059624 154251.0 114.091209 39907.0 115.075989 19110.0 116.07058 531141.0 116.106949 1434007.0 127.075333 22497.0 129.054443 169144.0 129.064285 9149.0 130.086014 11673.0 140.106964 799014.0 142.086182 47633.0 155.070099 264198.0 157.085388 25425.0 158.081238 212389.0 158.117462 1387546.0 187.096191 94756.0 200.12796 10624426.0 200.86145 6866.0 270.17038 21844.0 302.195862 6225.0 628.367432 169434.0 654.284973 5941.0 738.759338 6809.0 814.457092 3391973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112413 PEPMASS=836.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208280 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O INCHI=InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20?,21-,22+,23+,24-,25+,26?,30?,31?,32?,33-,34-,35-,36?,37?,40?,41-/m0/s1 INCHIAUX=LQCLVBQBTUVCEQ-QVSKUXCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112413 SCANS=9979 59.04958 116714.0 65.038986 27712.0 67.054604 203117.0 69.03373 10258.0 69.070229 56313.0 71.049538 18719.0 72.080971 8314.0 78.999077 3542.0 79.054573 4871.0 81.070229 8552.0 83.04953 8453.0 85.028732 6265.0 85.065102 29632.0 87.044327 10308.0 91.054489 4856.0 93.070084 19484.0 95.049217 1818864.0 95.085533 63223.0 97.06501 8992.0 97.101357 9755.0 98.060272 32141.0 98.096474 39656.0 99.080399 99076.0 104.270531 4635.0 105.070023 18116.0 107.085419 32563.0 109.028763 7054.0 109.064484 31075.0 109.101311 23011.0 111.08049 18411.0 112.112053 110126.0 113.059418 37400.0 113.09716 6403.0 116.070534 108689.0 116.107071 5519.0 119.085716 19967.0 121.064728 7331.0 121.101173 35104.0 123.079857 43146.0 123.11692 7542.0 125.096283 8341.0 127.075203 119427.0 131.085922 4226.0 133.101166 10255.0 135.080734 18129.0 135.116333 6923.0 137.095993 49929.0 140.107346 18428.0 141.091263 24450.0 145.101288 17761.0 147.116943 26428.0 149.096329 26266.0 151.112335 16916.0 153.091568 5055.0 155.069839 8046.0 158.117493 19752.0 159.117157 6988.0 163.111984 38723.0 165.091003 42266.0 173.095917 8906.0 175.112335 9565.0 177.091125 4294.0 177.127563 4534.0 179.106644 4646.0 180.388397 4511.0 187.096375 83795.0 187.113754 7777.0 191.107422 7293.0 200.127975 5321.0 205.122681 5623.0 315.197418 4550.0 331.251892 4585.0 456.500946 4246.0 472.247986 5785.0 529.551147 4107.0 575.221802 4783.0 684.149475 4847.0 754.28186 7298.0 754.436829 321202.0 836.439575 3587377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112414 PEPMASS=257.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(p-Chlorophenyl)coumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H INCHIAUX=BNYLKZRNTGQYAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112414 SCANS=9980 51.413509 2783.0 65.137367 2610.0 75.901611 2699.0 76.590912 2813.0 92.372978 2870.0 95.340759 3036.0 95.872429 2858.0 104.27977 3733.0 124.53083 3036.0 141.069031 3013.0 165.069473 91114.0 166.077515 254208.0 177.069565 29127.0 178.077545 208928.0 183.080124 19747.0 193.076187 11361.0 194.072403 552668.0 201.046295 538652.0 208.734039 13219.0 213.046402 30667.0 221.058884 36031.0 222.067001 17266.0 229.040604 43323.0 243.831833 3298.0 255.973206 5341.0 257.035889 6131931.0 258.1073 5107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112415 PEPMASS=168.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112415 SCANS=9981 64.805489 47724.0 73.935699 52680.0 86.61853 46392.0 88.700142 42722.0 104.254784 55775.0 104.261581 49843.0 138.447357 40772.0 157.729523 52258.0 168.063141 3085262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112416 PEPMASS=144.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112416 SCANS=9982 58.029381 1519731.0 59.167831 30991.0 72.383423 36886.0 84.045189 207276.0 98.061119 81054.0 100.076828 3688728.0 102.056129 4688832.0 104.293694 32378.0 126.056297 807496.0 144.066727 1854209.0 145.449219 36554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112417 PEPMASS=146.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112417 SCANS=9983 86.060699 2741874.0 87.044823 128172.0 92.361816 16618.0 92.996986 15709.0 104.071381 72679.0 118.967712 29257.0 162.897491 18931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112418 PEPMASS=272.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-bromo-6-chloro-7-methylchromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2occ(Br)c(=O)c2cc1Cl INCHI=InChI=1S/C10H6BrClO2/c1-5-2-9-6(3-8(5)12)10(13)7(11)4-14-9/h2-4H,1H3 INCHIAUX=BICIBGQLPWNJLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112418 SCANS=9984 50.344669 2512.0 64.22818 2546.0 66.742332 3321.0 73.373741 2857.0 83.101387 2625.0 104.283073 3746.0 125.015213 3218.0 138.976151 3276.0 145.919708 2995.0 166.018311 19444.0 190.44104 2922.0 193.005112 3893.0 194.013184 19862.0 236.954636 57597.0 237.962234 84716.0 245.041 4155.0 261.147003 2938.0 267.92923 3439.0 271.770264 5433.0 272.931244 7373995.0 274.100525 4795.0 367.018341 3047.0 413.628662 3494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112419 PEPMASS=424.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NC)c3ccccc32)cc1 INCHI=InChI=1S/C21H21N3O4/c1-3-28-15-10-8-14(9-11-15)23-19(25)13-24-18-7-5-4-6-16(18)17(12-20(24)26)21(27)22-2/h4-12H,3,13H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=JLYJADCNLDESSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112419 SCANS=9985 73.959312 2470.0 107.961273 2724.0 130.066299 6101.0 132.045898 3937.0 134.024429 18009.0 144.045532 14650.0 148.040909 13124.0 156.068634 2658.0 158.048264 11785.0 158.06163 13765.0 160.040405 20195.0 169.077713 4184.0 171.092972 46447.0 173.071487 23436.0 176.0728 9913.0 185.071854 26591.0 187.087982 4851.0 201.066544 23313.0 202.051788 5377.0 208.608887 5207.0 215.082275 17398.0 217.06163 11339.0 241.062195 18426.0 277.097321 2419.0 293.093262 45664.0 303.252106 4486.0 320.24884 2669.0 321.125336 35791.0 378.146515 524383.0 410.792999 2601.0 424.148987 3449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112420 PEPMASS=378.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NC)c3ccccc32)cc1 INCHI=InChI=1S/C21H21N3O4/c1-3-28-15-10-8-14(9-11-15)23-19(25)13-24-18-7-5-4-6-16(18)17(12-20(24)26)21(27)22-2/h4-12H,3,13H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=JLYJADCNLDESSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112420 SCANS=9986 59.69408 2431.0 61.596432 2251.0 73.951439 2827.0 104.282959 3475.0 107.037567 6227.0 116.050537 12621.0 128.05072 24703.0 130.066071 49128.0 130.075302 3247.0 132.045837 11008.0 134.024811 75455.0 142.066544 5119.0 144.045471 66565.0 144.058121 3287.0 148.040512 39770.0 156.069656 17216.0 158.048538 50042.0 158.061554 51798.0 160.040466 114505.0 169.077484 21723.0 171.092957 179284.0 172.041428 5118.0 173.072083 140983.0 176.07193 22923.0 183.057632 3483.0 184.040405 15470.0 185.072083 102682.0 185.090347 3988.0 187.088547 23132.0 201.0672 132504.0 202.050812 26812.0 212.071762 4375.0 215.082703 46069.0 217.061935 108130.0 241.061768 64193.0 241.086945 3375.0 242.942688 4062.0 259.072235 3351.0 277.098083 5324.0 293.093567 154704.0 310.361053 3203.0 321.124542 228829.0 349.10733 11405.0 365.117371 3388.0 378.146362 718953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112421 PEPMASS=402.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NC)c3ccccc32)cc1 INCHI=InChI=1S/C21H21N3O4/c1-3-28-15-10-8-14(9-11-15)23-19(25)13-24-18-7-5-4-6-16(18)17(12-20(24)26)21(27)22-2/h4-12H,3,13H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=JLYJADCNLDESSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112421 SCANS=9987 63.665451 3430.0 73.946518 3272.0 82.390717 3111.0 82.926872 2733.0 114.924263 3259.0 118.470016 2740.0 121.340553 2521.0 215.080444 5117.0 362.148804 4080.0 384.130402 33582.0 400.061646 5437.0 402.141846 4531886.0 404.237793 3502.0 420.15155 3988.0 424.127899 4524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112422 PEPMASS=380.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NC)c3ccccc32)cc1 INCHI=InChI=1S/C21H21N3O4/c1-3-28-15-10-8-14(9-11-15)23-19(25)13-24-18-7-5-4-6-16(18)17(12-20(24)26)21(27)22-2/h4-12H,3,13H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=JLYJADCNLDESSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112422 SCANS=9988 50.31229 2165.0 51.687881 2950.0 53.55006 2781.0 59.182129 2780.0 73.356079 2465.0 79.608353 2994.0 82.321907 2786.0 92.369263 3137.0 99.356697 2490.0 130.065338 30897.0 137.083694 13474.0 138.086853 3607.0 145.139191 2604.0 146.059875 24834.0 158.060059 38824.0 187.086182 10761.0 203.081329 50821.0 215.08139 394139.0 216.654495 2567.0 219.877594 2584.0 243.076263 1228314.0 244.079803 4909.0 248.712296 2896.0 256.108032 13433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112423 PEPMASS=448.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO5/c1-4-19-9-11-20(12-10-19)32-14-13-28-18(2)25(27(30)33-16-15-31-3)23-17-24(29)21-7-5-6-8-22(21)26(23)28/h5-12,17,29H,4,13-16H2,1-3H3 INCHIAUX=WTYXMXSOPPQWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112423 SCANS=9989 50.619991 3151.0 58.560551 3110.0 59.049381 3824.0 61.249519 2796.0 61.54591 3369.0 73.840157 2766.0 93.069801 40709.0 104.417923 3129.0 118.645073 3577.0 120.706558 3363.0 120.857658 3562.0 121.064682 109541.0 138.068481 3010.0 149.095856 75071.0 157.258591 3118.0 196.075424 6499.0 196.111191 14685.0 197.083801 6039.0 222.055252 5886.0 222.091049 25195.0 223.062225 139906.0 223.097595 35656.0 224.069901 120790.0 224.10556 34232.0 228.842224 3110.0 229.586426 3865.0 236.070114 75623.0 250.085739 475013.0 251.093155 46434.0 344.167694 23002.0 372.158539 5091565.0 416.185303 5063.0 419.328613 2984.0 448.208984 226458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112424 PEPMASS=470.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO5/c1-4-19-9-11-20(12-10-19)32-14-13-28-18(2)25(27(30)33-16-15-31-3)23-17-24(29)21-7-5-6-8-22(21)26(23)28/h5-12,17,29H,4,13-16H2,1-3H3 INCHIAUX=WTYXMXSOPPQWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112424 SCANS=9990 67.553413 2859.0 73.950523 3477.0 89.338432 3016.0 92.373047 4268.0 132.100647 3106.0 162.066299 2908.0 470.192749 6709696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112425 PEPMASS=446.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO5/c1-4-19-9-11-20(12-10-19)32-14-13-28-18(2)25(27(30)33-16-15-31-3)23-17-24(29)21-7-5-6-8-22(21)26(23)28/h5-12,17,29H,4,13-16H2,1-3H3 INCHIAUX=WTYXMXSOPPQWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112425 SCANS=9991 62.843029 2784.0 75.291344 2368.0 118.657013 3828.0 121.065369 4490.0 129.551407 2515.0 174.954865 5611.0 194.060364 11536.0 195.068405 4737.0 222.054367 3004.0 238.050705 21226.0 238.073288 2958.0 239.058182 10238.0 242.942474 3471.0 266.081635 14467.0 297.100098 562076.0 298.108246 3213.0 401.443573 3001.0 446.196899 475017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112426 PEPMASS=492.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO5/c1-4-19-9-11-20(12-10-19)32-14-13-28-18(2)25(27(30)33-16-15-31-3)23-17-24(29)21-7-5-6-8-22(21)26(23)28/h5-12,17,29H,4,13-16H2,1-3H3 INCHIAUX=WTYXMXSOPPQWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112426 SCANS=9992 58.41695 2420.0 60.13763 2388.0 73.329987 2336.0 79.143219 3018.0 82.398033 2933.0 84.990677 11026.0 92.37719 2881.0 104.285423 3457.0 118.653168 3460.0 151.997711 3376.0 152.977676 2635.0 180.970978 2661.0 209.423309 2594.0 220.965744 3142.0 272.476074 2643.0 287.024414 2860.0 287.972931 3955.0 288.954712 2691.0 297.100067 21413.0 354.099915 2391.0 355.960205 4857.0 356.133972 2528.0 446.198364 28578.0 480.954163 3094.0 491.985413 4441.0 502.462219 2862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112427 PEPMASS=242.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-acetyloxy-3-methoxyphenyl)acetic acid CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1OC(C)=O INCHI=InChI=1S/C11H12O5/c1-7(12)16-9-4-3-8(6-11(13)14)5-10(9)15-2/h3-5H,6H2,1-2H3,(H,13,14) INCHIAUX=QLJMBAXRCXCSGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112427 SCANS=9993 60.044529 3192.0 78.117577 2686.0 90.409203 2864.0 92.398811 3696.0 103.021629 2391.0 118.680367 2395.0 136.645233 3430.0 137.059631 4309046.0 137.475784 4101.0 179.069473 13253.0 207.065109 40234.0 211.848724 2836.0 225.075455 151360.0 242.010788 3129.0 242.101944 59413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112428 PEPMASS=247.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-acetyloxy-3-methoxyphenyl)acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1OC(C)=O INCHI=InChI=1S/C11H12O5/c1-7(12)16-9-4-3-8(6-11(13)14)5-10(9)15-2/h3-5H,6H2,1-2H3,(H,13,14) INCHIAUX=QLJMBAXRCXCSGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112428 SCANS=9994 53.136971 2492.0 66.762421 2934.0 73.63813 2174.0 73.976089 3905.0 92.408028 2806.0 103.643311 2667.0 163.773941 2468.0 179.001038 5743.0 183.590515 2260.0 197.011887 9766.0 202.147507 2573.0 219.089508 2963.0 223.999298 3605.0 230.09996 3292.0 242.01001 32118.0 247.057312 2921336.0 248.068726 3369.0 260.021942 8661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112429 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-acetyloxy-3-methoxyphenyl)acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1OC(C)=O INCHI=InChI=1S/C11H12O5/c1-7(12)16-9-4-3-8(6-11(13)14)5-10(9)15-2/h3-5H,6H2,1-2H3,(H,13,14) INCHIAUX=QLJMBAXRCXCSGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112429 SCANS=9995 59.01347 8260.0 73.973122 2454.0 75.973488 1905.0 104.31459 2255.0 107.761551 2258.0 121.029839 15829.0 121.148582 1995.0 123.008957 15877.0 136.053192 52537.0 137.060684 24137.0 138.032455 11476.0 150.033142 2385.0 164.048004 57103.0 168.042725 37306.0 178.027283 3240.0 179.071381 104090.0 180.562332 2316.0 220.691925 2530.0 223.061218 36937.0 223.096237 2722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112430 PEPMASS=447.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-acetyloxy-3-methoxyphenyl)acetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1OC(C)=O INCHI=InChI=1S/C11H12O5/c1-7(12)16-9-4-3-8(6-11(13)14)5-10(9)15-2/h3-5H,6H2,1-2H3,(H,13,14) INCHIAUX=QLJMBAXRCXCSGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112430 SCANS=9996 61.611881 2607.0 61.615631 2162.0 64.907318 2302.0 72.586632 2139.0 76.979736 2382.0 97.466904 2186.0 135.488419 2236.0 136.053116 5383.0 137.060577 11016.0 164.048645 8936.0 174.956192 4739.0 179.071121 24100.0 223.060806 28081.0 234.252029 2470.0 242.943451 3212.0 250.569061 2358.0 261.254456 2647.0 267.060547 2601.0 268.07132 2420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112431 PEPMASS=414.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)cc1 INCHI=InChI=1S/C25H23N3O3/c1-17-11-13-19(14-12-17)27-24(29)23(28-25(30)31-20-7-3-2-4-8-20)15-18-16-26-22-10-6-5-9-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=SEMUCWLHHNXURP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112431 SCANS=9997 69.456779 2698.0 75.344719 2495.0 75.928703 2481.0 95.049271 117853.0 98.62384 2545.0 108.080482 12809.0 116.984787 2519.0 126.236923 2646.0 130.065201 31407.0 132.081436 5957.0 136.213547 2747.0 142.065613 3443.0 157.075684 6613.0 159.091812 4513.0 160.075546 3422.0 161.046112 2419.0 170.060211 16115.0 185.07077 581909.0 213.065933 47852.0 224.70607 2539.0 261.098297 2455.0 277.132874 3590.0 279.112366 1177345.0 307.107086 562537.0 320.13858 10606.0 414.180237 93981.0 414.275665 14182.0 845.082764 3181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112432 PEPMASS=436.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)cc1 INCHI=InChI=1S/C25H23N3O3/c1-17-11-13-19(14-12-17)27-24(29)23(28-25(30)31-20-7-3-2-4-8-20)15-18-16-26-22-10-6-5-9-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=SEMUCWLHHNXURP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112432 SCANS=9998 69.539658 3239.0 74.261436 3460.0 102.720207 3284.0 130.065125 7688.0 157.984818 3240.0 181.073364 4172.0 185.071579 12162.0 301.093475 6237.0 342.120544 218687.0 416.13858 53396.0 435.153351 4874.0 436.162506 7489467.0 477.189667 7726.0 748.702026 3608.0 751.884155 3515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112433 PEPMASS=458.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)cc1 INCHI=InChI=1S/C25H23N3O3/c1-17-11-13-19(14-12-17)27-24(29)23(28-25(30)31-20-7-3-2-4-8-20)15-18-16-26-22-10-6-5-9-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=SEMUCWLHHNXURP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112433 SCANS=9999 71.507263 2185.0 80.6717 2799.0 104.301773 3187.0 108.701813 2188.0 118.669647 3369.0 158.330246 2092.0 164.298996 2777.0 188.058472 2688.0 189.066559 23812.0 206.277985 2354.0 208.784592 10275.0 318.124908 89607.0 321.903076 2719.0 393.98056 3012.0 457.982056 10149.0 534.146423 2313.0 559.485596 2654.0 796.530334 2901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112434 PEPMASS=448.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)cc1 INCHI=InChI=1S/C25H23N3O3/c1-17-11-13-19(14-12-17)27-24(29)23(28-25(30)31-20-7-3-2-4-8-20)15-18-16-26-22-10-6-5-9-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=SEMUCWLHHNXURP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112434 SCANS=10000 67.029793 2346.0 79.294838 2498.0 92.389153 3023.0 104.298073 2882.0 106.834824 2492.0 132.983353 2588.0 137.822861 2493.0 166.640335 2562.0 174.9561 5038.0 188.058777 9555.0 189.066711 40758.0 275.117462 4926.0 311.934235 2937.0 318.124847 173169.0 354.101654 4518.0 377.681427 2689.0 448.145172 20724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112435 PEPMASS=352.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,3-dihydropyrimi dine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(I)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7?/m0/s1 INCHIAUX=XQFRJNBWHJMXHO-GFCOJPQKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112435 SCANS=10001 52.28656 3491.0 60.563999 3150.0 65.998177 4921.0 68.451477 3452.0 73.985718 3198.0 91.355003 3654.0 94.866966 3572.0 102.948753 27617.0 103.920273 7281.0 107.702538 3361.0 118.943077 5889.0 126.9049 3156967.0 146.93837 51874.0 152.034988 24917.0 162.933044 4403.0 174.877991 3692.0 182.045654 76283.0 190.927902 38800.0 212.879288 5236.0 214.032288 3323.0 218.867874 7856.0 219.926056 210552.0 224.425217 3705.0 236.916489 355410.0 261.936707 47485.0 262.858765 5152.0 262.931793 134145.0 280.869324 22541.0 291.94577 5086.0 309.918396 6106.0 309.958099 134870.0 310.576233 4533.0 351.229309 4761.0 352.963684 7948612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112436 PEPMASS=398.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,3-dihydropyrimi dine-2,4-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(I)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7?/m0/s1 INCHIAUX=XQFRJNBWHJMXHO-GFCOJPQKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112436 SCANS=10002 60.56245 2792.0 61.300499 2096.0 70.599281 2419.0 92.414307 2926.0 104.326447 3554.0 123.278297 2180.0 126.904907 61202.0 139.548309 2220.0 194.924637 2958.0 209.277023 4955.0 209.298538 5796.0 219.928238 3586.0 317.407135 2911.0 330.837402 2576.0 352.963806 335401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112437 PEPMASS=376.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,3-dihydropyrimi dine-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(I)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7?/m0/s1 INCHIAUX=XQFRJNBWHJMXHO-GFCOJPQKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112437 SCANS=10003 53.511719 2311.0 56.964931 5226.0 73.963028 3230.0 82.411232 2502.0 92.387917 3861.0 99.272987 2264.0 100.709297 2466.0 130.522202 2719.0 139.036652 25026.0 223.850266 4752.0 260.91275 540437.0 278.924072 12190.0 294.851929 48753.0 294.890472 11031.0 301.938171 2674.0 312.858978 4469.0 312.89798 56519.0 330.908997 65693.0 335.874512 4413.0 335.914978 63631.0 342.342926 2289.0 353.886353 71500.0 353.92688 49052.0 371.8992 4138.0 376.903442 9204.0 376.959473 122493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112438 PEPMASS=354.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,3-dihydropyrimi dine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(I)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7?/m0/s1 INCHIAUX=XQFRJNBWHJMXHO-GFCOJPQKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112438 SCANS=10004 50.803429 2913.0 52.908501 2370.0 65.10601 1991.0 73.028954 2355.0 80.363457 2890.0 81.03373 4527.0 88.049538 2194.0 99.044281 24748.0 104.305107 2337.0 117.054573 63003.0 136.2323 2355.0 238.930954 60673.0 308.900604 8945.0 331.913849 3311.0 352.921173 4924.0 354.918793 3642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112439 PEPMASS=383.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yl oxy)]chromen-2-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3 INCHIAUX=YUDPTGPSBJVHCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112439 SCANS=10005 50.137348 2445.0 67.409264 2415.0 70.685806 2321.0 92.189987 2766.0 128.097397 2253.0 129.677856 2603.0 175.039627 1345821.0 207.051056 4053.0 248.842972 2507.0 337.093597 26545.0 383.098083 158345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112440 PEPMASS=339.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yl oxy)]chromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3 INCHIAUX=YUDPTGPSBJVHCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112440 SCANS=10006 74.036774 3185.0 79.054749 3790.0 85.028732 6020.0 85.505859 2510.0 96.261864 2663.0 97.02813 2788.0 104.292877 3812.0 105.069847 30121.0 118.664124 4544.0 121.06456 17040.0 127.038368 5920.0 133.064545 14419.0 136.21991 3418.0 145.048996 5815.0 172.440125 2803.0 176.447464 6114.0 177.054474 6725810.0 177.66481 4096.0 201.392715 3017.0 289.25473 2957.0 289.386078 3268.0 299.626343 3385.0 313.58847 2809.0 315.884857 4973.0 339.106567 244440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112441 PEPMASS=361.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yl oxy)]chromen-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3 INCHIAUX=YUDPTGPSBJVHCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112441 SCANS=10007 55.527081 2424.0 58.937119 2404.0 61.62912 2703.0 67.590248 2659.0 73.190399 2416.0 84.837898 2617.0 90.369232 2563.0 185.041275 2977.0 199.036392 59717.0 210.983612 2818.0 361.088715 2118218.0 379.100128 11083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112442 PEPMASS=373.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yl oxy)]chromen-2-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3 INCHIAUX=YUDPTGPSBJVHCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112442 SCANS=10008 53.632401 2637.0 74.592102 2020.0 75.049011 2293.0 77.028137 2438.0 82.412338 2789.0 87.41597 2018.0 92.394043 2490.0 97.526176 2369.0 98.077553 2514.0 103.966637 2728.0 174.956009 14296.0 175.039612 324938.0 192.98967 2375.0 208.446182 4972.0 218.046844 2687.0 304.913361 25991.0 373.069611 100846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112443 PEPMASS=423.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6559-91-7 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 INCHIAUX=YVCVYCSAAZQOJI-JHQYFNNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112443 SCANS=10009 51.502041 3146.0 123.433723 3782.0 135.505493 3055.0 136.218979 3903.0 220.647949 4182.0 346.736053 3070.0 406.104919 4331.0 408.080597 21618.0 423.104034 10885842.0 441.113403 29349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112444 PEPMASS=401.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6559-91-7 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 INCHIAUX=YVCVYCSAAZQOJI-JHQYFNNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112444 SCANS=10010 52.21574 2536.0 57.154919 2715.0 57.484699 2928.0 77.191643 2818.0 97.272682 2966.0 141.875351 2976.0 143.048599 3231.0 145.064026 3925.0 153.275436 2724.0 155.070145 14313.0 160.511337 3230.0 167.070663 5054.0 173.058716 10963.0 185.05957 2687759.0 199.038544 72725.0 201.051956 3741.0 229.049225 862729.0 247.059601 452778.0 247.090393 4295.0 265.781647 2833.0 334.193512 2920.0 355.402344 3127.0 383.111847 86223.0 401.120361 88843.0 401.173828 5637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112445 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6559-91-7 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 INCHIAUX=YVCVYCSAAZQOJI-JHQYFNNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112445 SCANS=10011 67.53775 2566.0 77.433823 2438.0 94.440643 2299.0 104.301773 2320.0 105.622383 2732.0 110.765869 2101.0 113.850357 2327.0 229.534515 2532.0 261.334839 2532.0 369.061768 15210.0 384.084534 12994.0 399.108276 71105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112446 PEPMASS=399.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6559-91-7 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 INCHIAUX=YVCVYCSAAZQOJI-JHQYFNNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112446 SCANS=10012 55.174129 2642.0 66.747818 4074.0 82.405434 3926.0 92.383018 4246.0 93.291298 2516.0 95.187637 3141.0 118.662437 3308.0 118.937553 2859.0 123.00782 2837.0 125.024178 4611.0 187.039078 12576.0 255.029358 11277.0 257.26828 2789.0 277.051605 6607.0 279.065887 5096.0 283.025177 27977.0 285.039886 3206.0 295.060181 4719.0 297.078064 24393.0 298.047516 37944.0 307.059845 12882.0 310.048706 5744.0 313.071808 18037.0 321.039429 4723.0 323.05481 18431.0 325.07132 76726.0 325.112213 4120.0 340.094086 10033.0 341.066193 14171.0 351.051056 17433.0 355.120667 5691.0 368.949738 3458.0 369.06134 722075.0 384.084961 474049.0 399.108459 1930563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112447 PEPMASS=426.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(11-4-3-9(20)5-12(11)21)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=YYEOWTIAYGGWBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112447 SCANS=10013 51.779739 3104.0 54.29797 3345.0 67.018097 20494.0 91.208359 3605.0 107.909927 4139.0 117.178047 3838.0 124.014954 21077.0 172.955994 23436.0 182.975281 13554.0 196.992218 3899.0 209.986374 6006.0 218.013 7494.0 220.023239 8361.0 224.986649 5975.0 238.03421 83387.0 240.98082 15599.0 247.014542 12901.0 252.981522 13038.0 253.98912 50799.0 254.996582 11195.0 260.022919 3692.0 263.010071 2148321.0 264.018158 82357.0 265.025787 128639.0 280.975616 13063.0 285.018738 4194.0 286.026489 16376.0 288.016388 6588.0 291.990784 13774.0 294.008453 6229.0 294.992035 85547.0 298.986694 222035.0 299.994324 290342.0 302.020477 81129.0 312.002411 4606.0 318.977966 4026.0 319.985687 32591.0 322.002747 46289.0 322.987854 18760.0 330.015808 117106.0 331.02301 8002.0 335.981476 39397.0 336.989441 58964.0 337.995636 26827.0 338.980835 130631.0 340.013031 307237.0 346.975281 5844.0 347.980438 17045.0 348.026215 5594.0 348.964325 4232.0 364.984436 225635.0 365.992249 1658014.0 366.976685 23643.0 381.028473 35152.0 382.995056 215305.0 384.002899 556207.0 409.022125 4063.0 426.049652 4617956.0 449.654755 4269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112448 PEPMASS=424.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(11-4-3-9(20)5-12(11)21)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=YYEOWTIAYGGWBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112448 SCANS=10014 56.305618 2604.0 57.1437 2504.0 65.998123 128169.0 84.990372 5721.0 85.593483 2417.0 92.384499 2687.0 104.291527 3000.0 105.529617 2751.0 126.056168 720460.0 136.220825 3752.0 141.019394 100938.0 165.923691 2796.0 296.973328 5776.0 324.438507 2518.0 363.981354 13514.0 406.028015 5287.0 424.036682 61440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112449 PEPMASS=368.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11ClFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=HJLIMLLHJLEYOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112449 SCANS=10015 68.87394 3041.0 92.38089 3751.0 149.04631 4324.0 150.054077 5392.0 151.042511 21190.0 151.061646 15068.0 151.771759 3363.0 158.016556 17887.0 163.061295 7425.0 168.022964 4452.0 169.008514 4719.0 181.01767 257298.0 182.025757 4591.0 183.032074 3854.0 195.033432 1231358.0 213.044449 13720.0 217.995621 3047.0 223.028244 4893841.0 236.060898 6244.0 298.707581 3526.0 350.024994 25606.0 368.037292 748424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112450 PEPMASS=366.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11ClFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=HJLIMLLHJLEYOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112450 SCANS=10016 57.975101 11403.0 60.546749 3095.0 79.029587 4373.0 118.670998 3254.0 122.035843 3261.0 134.022797 3645.0 138.012848 5057.0 149.046722 262099.0 152.028748 54094.0 158.070923 2906.0 161.829346 2441.0 164.058365 4507.0 165.04158 35760.0 168.996185 4530.0 174.955704 16815.0 179.003464 5359.0 179.057526 3200.0 179.935303 3478.0 179.992554 72569.0 180.010712 570598.0 181.018829 770386.0 182.988907 76713.0 187.973953 34511.0 193.018921 71777.0 195.034424 326862.0 195.050873 3578.0 195.962463 10355.0 201.372452 3639.0 211.23703 3402.0 214.820709 2747.0 215.968964 282293.0 220.989151 5770.0 221.013733 178378.0 225.416443 2604.0 225.446014 2525.0 229.913437 3746.0 235.926392 3997.0 246.909668 4063.0 249.033752 3744.0 292.040558 465260.0 295.023468 3819.0 297.897949 5684.0 308.016815 10011.0 323.01886 24165.0 332.036469 3521.0 366.023132 1938800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112451 PEPMASS=390.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11ClFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=HJLIMLLHJLEYOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112451 SCANS=10017 62.53949 2495.0 65.769676 2842.0 69.039177 2792.0 75.017937 2764.0 82.403 3319.0 82.790878 2575.0 92.383377 3210.0 104.292557 3177.0 118.662613 2623.0 127.615463 3138.0 136.640488 3029.0 138.917572 3324.0 162.60463 2828.0 173.04303 3853.0 199.307266 2922.0 204.007706 41429.0 253.303268 2929.0 328.288788 2879.0 335.230225 3095.0 389.509186 24809.0 390.019043 4791342.0 390.51004 5532.0 392.015717 4336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112452 PEPMASS=733.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11ClFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=HJLIMLLHJLEYOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112452 SCANS=10018 63.624802 2948.0 70.705849 2767.0 77.764427 3040.0 81.076401 3162.0 104.295029 4162.0 145.422043 3183.0 145.577866 2999.0 146.899597 2755.0 149.046432 6546.0 157.983124 5077.0 179.993942 3087.0 180.011215 15577.0 181.018845 29167.0 195.035065 11587.0 215.968842 6621.0 221.014465 5792.0 224.121414 3365.0 271.944061 3589.0 292.041687 16133.0 366.023224 205147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112453 PEPMASS=430.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl}methylene)-3,4-dihydro naphthalen-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1 INCHI=InChI=1S/C26H23NO5/c1-17-13-22(10-11-24(17)27(29)30)32-16-21-15-18(7-12-25(21)31-2)14-20-9-8-19-5-3-4-6-23(19)26(20)28/h3-7,10-15H,8-9,16H2,1-2H3/b20-14+ INCHIAUX=KKRCBYMADURPBY-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112453 SCANS=10019 69.033623 2874.0 75.81398 2551.0 76.019249 2398.0 91.054283 14303.0 92.370941 3701.0 97.947121 2515.0 104.278221 4222.0 105.069748 26066.0 107.101593 2554.0 107.293587 2512.0 108.784447 2745.0 117.070107 19078.0 121.064743 17422.0 129.069946 3227.0 133.064789 48472.0 149.059036 11349.0 151.075378 11038.0 157.064819 5281.0 159.080276 13369.0 164.145889 3589.0 170.072922 3537.0 204.094482 3848.0 216.093765 10749.0 217.100784 6418.0 219.116821 5207.0 221.13205 3495.0 229.100235 23221.0 231.116974 24336.0 232.087997 3986.0 234.103546 11175.0 235.111282 4984.0 244.085968 3250.0 245.096451 12658.0 246.103622 3336.0 247.11142 222104.0 249.127029 33938.0 259.111511 29313.0 262.098389 12746.0 277.12204 1994050.0 311.295563 3908.0 330.143768 2795.0 390.657227 2938.0 430.163788 4232.0 430.386566 4509.0 584.829651 3055.0 866.806396 3170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112454 PEPMASS=452.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl}methylene)-3,4-dihydro naphthalen-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1 INCHI=InChI=1S/C26H23NO5/c1-17-13-22(10-11-24(17)27(29)30)32-16-21-15-18(7-12-25(21)31-2)14-20-9-8-19-5-3-4-6-23(19)26(20)28/h3-7,10-15H,8-9,16H2,1-2H3/b20-14+ INCHIAUX=KKRCBYMADURPBY-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112454 SCANS=10020 56.52829 3105.0 73.058823 3246.0 88.048073 3763.0 91.054604 4335.0 95.368828 2893.0 104.291161 3136.0 105.069717 17037.0 116.175171 3461.0 117.051003 3274.0 117.06974 4621.0 121.064613 4699.0 133.064316 13402.0 158.438232 3587.0 159.079788 3213.0 164.554535 3164.0 221.130585 4384.0 231.115616 12569.0 244.087097 3743.0 246.101089 6452.0 247.111557 95919.0 249.128326 4584.0 259.112274 3782.0 262.098175 4687.0 277.121826 180920.0 278.181183 3972.0 285.086853 4191.0 287.103363 6260.0 299.104095 6035.0 302.088776 5800.0 315.098785 19842.0 332.101013 14118.0 371.139557 3446.0 375.132538 10871.0 389.149719 11969.0 391.129364 4305.0 406.152863 226206.0 434.13028 10606.0 435.142731 50022.0 452.146179 6988656.0 457.224304 3192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112455 PEPMASS=654.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bromocriptine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(N=C(O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112455 SCANS=10021 152.070526 53343.0 153.138107 10153.0 181.133484 127738.0 191.072311 27662.0 192.081665 5349.0 193.088638 7619.0 196.097305 4425.0 203.282578 5481.0 206.059982 182443.0 207.067963 646555.0 207.09082 68698.0 209.128235 91239.0 211.144257 114447.0 221.107117 114008.0 222.114853 198749.0 223.086273 49241.0 224.094101 105964.0 244.984131 4680.0 245.990067 7327.0 249.101715 19640.0 257.960388 5743.0 257.990692 146082.0 260.007324 6222.0 260.130432 8247.0 262.478577 4713.0 265.53653 4860.0 266.129059 46512.0 267.136627 22000.0 268.982697 58959.0 269.990936 43230.0 272.006592 25066.0 275.017639 265635.0 283.970795 8941.0 285.002594 18359.0 285.984833 435601.0 286.991638 5965.0 291.169891 408588.0 299.017303 164413.0 301.03302 2075401.0 302.04071 17960.0 303.012268 1216768.0 315.011932 44684.0 318.160187 7866.0 327.047791 17593.0 329.028137 97041.0 331.031128 39955.0 337.032257 6411.0 339.048645 63456.0 345.045471 9764.0 346.054443 2872014.0 347.163452 6651.0 355.043518 290843.0 366.49588 4697.0 373.054535 18395.0 383.0383 760359.0 398.085114 49827.0 426.080566 516471.0 462.175873 5074.0 513.249695 10624.0 556.291687 132006.0 557.297791 21019.0 593.175415 45513.0 608.220764 31681.0 611.185059 46736.0 618.202759 6744.0 636.217407 1587449.0 654.227966 10218072.0 658.58197 6906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112456 PEPMASS=652.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bromocriptine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(N=C(O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112456 SCANS=10022 66.034286 4434.0 67.540024 4172.0 70.269989 3875.0 78.918556 322731.0 82.065781 14792.0 91.796066 3591.0 96.045197 4108.0 104.282433 4707.0 112.004089 9381.0 112.076813 14565.0 114.055931 1060586.0 115.039551 13249.0 121.04084 7280.0 139.051315 15303.0 140.071884 8517.0 140.463043 4190.0 165.066483 5965.0 165.138474 6329.0 181.134933 7661.0 183.150223 4540.0 209.129517 1281282.0 227.140198 303150.0 232.080978 3712.0 235.108704 15763.0 253.120346 7902.0 257.98291 31481.0 273.003632 129306.0 279.171387 8212.0 280.202118 43033.0 285.002167 8449.0 300.997711 168946.0 301.034729 54720.0 303.109802 4290.0 307.166016 108374.0 324.192902 2860916.0 326.027588 8378.0 327.013824 18921.0 329.015961 39258.0 337.180328 4231.0 344.040192 1228868.0 350.169342 6843.0 351.179596 124727.0 413.232483 17147.0 414.08194 5159.0 424.067017 82478.0 442.076813 21319.0 457.225525 4860.0 462.124359 8175.0 493.159485 36146.0 525.94165 4785.0 537.149231 83000.0 572.288818 80303.0 621.170471 35289.0 652.2146 1741959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112457 PEPMASS=327.618 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bromocriptine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(N=C(O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112457 SCANS=10023 53.002682 4077.0 57.253601 2855.0 60.573891 2726.0 70.065536 601359.0 71.049553 32695.0 71.068802 5727.0 72.044594 3812.0 83.541267 3102.0 86.096649 121845.0 98.060181 30456.0 98.984138 16185.0 103.086357 3251.0 104.278687 3812.0 114.091667 5203.0 116.070389 25410.0 138.127655 12923.0 155.154221 4432.0 174.991989 4029.0 183.14888 35810.0 184.133286 4166.0 206.059525 27906.0 207.067566 103019.0 207.091217 25891.0 208.072327 5461.0 211.144043 1820087.0 212.147446 101770.0 221.107376 49796.0 222.115021 69810.0 223.086426 12264.0 223.120209 5658.0 224.09436 33107.0 249.102005 13662.0 250.107803 4958.0 257.990387 40923.0 264.112122 3904.0 266.128845 95595.0 267.133698 13531.0 269.990784 6591.0 272.005524 3260.0 275.017212 39851.0 281.18396 13041.0 285.984436 90416.0 286.990662 6539.0 287.65451 67086.0 288.157196 16295.0 291.170532 3873.0 299.017456 3698.0 300.999725 11277.0 301.033081 324649.0 302.035339 24567.0 303.012451 240677.0 303.043396 4830.0 304.014679 19680.0 309.180481 280962.0 310.183594 20860.0 315.01178 30889.0 318.611877 4412.0 327.134155 4876.0 327.617493 1916165.0 328.119049 368730.0 329.028198 53495.0 331.028748 13097.0 346.054565 1457775.0 347.058746 117595.0 348.13028 5513.0 370.790863 2816.0 383.037567 11983.0 416.096344 44058.0 426.080933 3412.0 458.990967 3043.0 539.161377 4739.0 583.965088 3594.0 644.666931 3215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112458 PEPMASS=688.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bromocriptine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(N=C(O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112458 SCANS=10024 114.055939 87675.0 118.661293 3584.0 154.857971 2950.0 176.262619 3213.0 185.406876 3196.0 209.129486 156606.0 227.141022 37790.0 273.004517 11889.0 280.203247 4198.0 299.695435 3353.0 300.997955 7114.0 307.166046 6001.0 324.192871 292848.0 344.040222 168885.0 351.180115 12416.0 424.065491 4036.0 493.162903 3491.0 537.148743 3883.0 572.290588 8040.0 621.175903 4046.0 652.214478 578203.0 688.19342 26576.0 690.086121 4190.0 982.748474 3771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112459 PEPMASS=551.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4-trihydro- 5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(Br)c(O)c(OC)c2)cc1OC INCHI=InChI=1S/C28H27BrN2O5/c1-34-23-9-8-15(13-24(23)35-2)16-11-21-26(22(32)12-16)27(31-20-7-5-4-6-19(20)30-21)17-10-18(29)28(33)25(14-17)36-3/h4-10,13-14,16,27,30-31,33H,11-12H2,1-3H3 INCHIAUX=AYQMENXVDLFJKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112459 SCANS=10025 77.634567 3390.0 79.57589 4862.0 83.902237 3852.0 86.900551 3972.0 119.060509 4881.0 133.075958 181007.0 136.202805 4332.0 139.075012 36858.0 147.055664 5440.0 150.423096 4190.0 151.075409 53436.0 157.075745 138521.0 158.084335 5029.0 159.091888 17193.0 163.075134 7612.0 171.055908 4301.0 172.099762 51091.0 175.07515 20566.0 176.046509 19353.0 183.091492 586564.0 184.062546 4383.0 185.070755 1288975.0 191.070053 166060.0 193.299011 4816.0 194.060272 17337.0 196.063141 5266.0 198.078964 22044.0 199.087051 20829.0 210.29837 4495.0 211.086334 1627961.0 214.970657 7364.0 217.086929 5806.0 225.100418 7094.0 254.964355 25061.0 265.095917 5654.0 274.110321 32914.0 280.120392 5227.0 280.984009 5369.0 281.128906 28613.0 289.097748 4824.0 291.111115 6277.0 298.120239 6347.0 305.12619 31114.0 307.103424 14552.0 307.143524 26237.0 316.121094 94579.0 317.12793 23660.0 319.106384 17509.0 323.140472 25494.0 331.14447 7759.0 333.122772 207937.0 334.130066 133269.0 335.930603 4260.0 347.474854 19443.0 349.153992 12227659.0 350.160156 8447.0 350.845245 15821.0 350.89093 6222.0 354.596649 5290.0 387.0289 30369.0 419.049377 41431.0 442.752106 4327.0 471.19281 23503.0 534.082031 16466.0 547.788818 7071.0 551.116943 7323413.0 621.765991 4804.0 698.641113 5399.0 1071.581665 5189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112460 PEPMASS=549.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4-trihydro- 5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(Br)c(O)c(OC)c2)cc1OC INCHI=InChI=1S/C28H27BrN2O5/c1-34-23-9-8-15(13-24(23)35-2)16-11-21-26(22(32)12-16)27(31-20-7-5-4-6-19(20)30-21)17-10-18(29)28(33)25(14-17)36-3/h4-10,13-14,16,27,30-31,33H,11-12H2,1-3H3 INCHIAUX=AYQMENXVDLFJKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112460 SCANS=10026 73.958313 3906.0 78.918678 1640909.0 80.916618 28893.0 82.402962 3388.0 84.500473 2791.0 97.24511 3475.0 104.294533 3324.0 108.022369 4530.0 109.029266 6225.0 131.061768 60881.0 143.061157 4851.0 145.041031 23431.0 185.931839 35375.0 186.940186 25828.0 187.132446 3220.0 194.350754 4135.0 196.065414 3467.0 200.956161 19346.0 211.948166 121624.0 211.971603 4137.0 226.971588 113392.0 227.967804 11843.0 229.964645 13128.0 233.073074 4145.0 234.078964 3622.0 261.066864 20376.0 262.074371 16406.0 264.090546 5046.0 275.083038 4623.0 276.051544 3774.0 290.070129 11647.0 301.100006 11846.0 303.113434 4145.0 305.093536 4105.0 317.09494 4412.0 318.103027 3636.0 319.10788 5751.0 321.124847 5197.0 333.125488 5482.0 334.131897 3657.0 335.139496 6805.0 347.137909 26120.0 367.007324 5622.0 368.984406 4987.0 402.010712 4572.0 403.019958 16579.0 406.091949 3952.0 407.138062 5481.0 411.134186 7738.0 421.11911 16734.0 425.14917 3674.0 426.158417 38389.0 436.142822 25278.0 451.167053 50774.0 454.15625 28685.0 469.178741 48716.0 480.919342 25565.0 516.069519 22638.0 531.092957 151398.0 549.103882 2674632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112461 PEPMASS=595.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4-trihydro- 5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(Br)c(O)c(OC)c2)cc1OC INCHI=InChI=1S/C28H27BrN2O5/c1-34-23-9-8-15(13-24(23)35-2)16-11-21-26(22(32)12-16)27(31-20-7-5-4-6-19(20)30-21)17-10-18(29)28(33)25(14-17)36-3/h4-10,13-14,16,27,30-31,33H,11-12H2,1-3H3 INCHIAUX=AYQMENXVDLFJKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112461 SCANS=10027 51.556881 2343.0 55.792252 2628.0 63.812489 2968.0 66.748154 2667.0 78.918663 97619.0 100.373993 2492.0 136.21991 2882.0 157.980331 2633.0 185.404221 2966.0 194.935028 2688.0 211.948181 10842.0 226.97113 6784.0 249.19754 2804.0 285.63208 3389.0 330.301819 3385.0 531.089172 5169.0 549.104126 298540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112462 PEPMASS=573.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4-trihydro- 5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(Br)c(O)c(OC)c2)cc1OC INCHI=InChI=1S/C28H27BrN2O5/c1-34-23-9-8-15(13-24(23)35-2)16-11-21-26(22(32)12-16)27(31-20-7-5-4-6-19(20)30-21)17-10-18(29)28(33)25(14-17)36-3/h4-10,13-14,16,27,30-31,33H,11-12H2,1-3H3 INCHIAUX=AYQMENXVDLFJKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112462 SCANS=10028 52.936779 2699.0 66.741928 2440.0 90.046089 3171.0 97.096046 2917.0 105.896591 2934.0 118.645477 3549.0 157.574753 2819.0 185.386871 2801.0 188.268326 2962.0 213.311172 3477.0 573.098877 858999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112463 PEPMASS=437.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Picropodophyllin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-HAEOHBJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112463 SCANS=10029 86.168083 3037.0 98.710999 3334.0 136.25412 3912.0 371.198914 2914.0 391.030914 5267.0 422.098419 6145.0 437.120148 5357943.0 454.252502 3573.0 455.130524 200994.0 457.13913 2954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112464 PEPMASS=459.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Picropodophyllin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-HAEOHBJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112464 SCANS=10030 51.61182 2198.0 54.878109 2617.0 57.090481 2503.0 92.400291 2432.0 137.007187 2417.0 156.505615 2284.0 195.255722 2190.0 208.708862 2465.0 322.884399 2703.0 398.282104 2584.0 423.939026 2568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112465 PEPMASS=397.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Picropodophyllin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-HAEOHBJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112465 SCANS=10031 55.98645 3580.0 57.771141 2783.0 73.207893 2664.0 73.955933 2795.0 85.028549 61773.0 87.205719 2754.0 104.289749 3621.0 116.219337 2862.0 135.043777 5961.0 136.05191 3846.0 138.045578 3022.0 143.048843 4592.0 143.102051 3269.0 154.061844 6808.0 166.062653 50550.0 167.069794 12905.0 169.085785 37215.0 173.059509 15507.0 181.085693 115489.0 185.059677 86796.0 185.403336 4205.0 186.067657 3581.0 196.430725 3363.0 199.039307 13508.0 201.054611 4049.0 210.36763 4110.0 210.387299 3984.0 220.666229 2976.0 225.056503 3305.0 229.049286 178508.0 229.075134 5829.0 231.064087 7037.0 231.101227 15639.0 239.069916 131930.0 243.065094 4549.0 249.090729 3855.0 252.076248 11855.0 253.085342 17908.0 255.06514 6818.0 255.101517 7651.0 263.07077 12231.0 263.103333 4598.0 266.056305 3455.0 267.064728 106764.0 277.084839 11110.0 279.101288 5614.0 279.797638 3551.0 282.088165 1465809.0 283.059387 69836.0 283.095856 65359.0 289.086639 4936.0 290.095734 4077.0 291.064575 33267.0 291.100983 23058.0 292.1091 20426.0 293.080688 5413.0 295.097809 3840.0 298.083008 198163.0 305.08075 6450.0 306.088684 5920.0 307.096191 37639.0 308.101624 22982.0 313.106445 2579829.0 320.105133 22645.0 321.111908 7579.0 322.119141 85188.0 323.091217 34305.0 324.09845 29337.0 330.085602 3851.0 336.099182 6532.0 337.109131 5589.0 338.113708 116193.0 339.121704 56140.0 348.097107 14420.0 351.121338 30379.0 353.137695 112985.0 364.09491 3972.0 365.101349 17881.0 366.110352 6268.0 379.116669 105527.0 397.127563 1598599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112466 PEPMASS=449.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Picropodophyllin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-HAEOHBJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112466 SCANS=10032 67.015038 2591.0 85.573196 2427.0 92.39399 2830.0 135.045731 2614.0 236.810699 2458.0 247.063309 2420.0 287.054565 3752.0 362.680817 3082.0 377.843597 2653.0 449.10791 17823.0 486.41391 2777.0 851.674988 2776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112467 PEPMASS=577.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1715881 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2OC(COc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)41-27-25(36)23(34)21(32)18(40-27)9-37-13-6-14(29)19-15(30)8-16(39-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21+,22+,23+,24+,25-,26-,27?/m0/s1 INCHIAUX=OSALJKGRZUMQLL-LNAFANPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112467 SCANS=10033 65.003143 4919.0 88.736862 3384.0 92.927612 4281.0 117.034279 6439.0 174.956558 14728.0 225.054688 7989.0 253.05072 17642.0 267.89212 5735.0 268.038055 114897.0 269.045563 11897170.0 281.043427 5287.0 291.067413 8247.0 304.914093 7987.0 311.055634 41349.0 398.398285 4030.0 577.156738 5241878.0 578.160645 5841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112468 PEPMASS=579.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1715881 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2OC(COc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)41-27-25(36)23(34)21(32)18(40-27)9-37-13-6-14(29)19-15(30)8-16(39-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21+,22+,23+,24+,25-,26-,27?/m0/s1 INCHIAUX=OSALJKGRZUMQLL-LNAFANPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112468 SCANS=10034 52.88842 3738.0 57.033958 42108.0 71.049469 355411.0 73.028282 4639.0 75.044098 18205.0 79.584846 4171.0 80.907921 3661.0 85.028572 468201.0 87.044167 4693.0 106.123062 4078.0 107.918732 3676.0 111.043297 9798.0 114.788406 4139.0 118.654442 4166.0 119.74395 4081.0 129.054413 142132.0 147.064804 25702.0 209.279266 14835.0 254.057785 5796.0 270.049713 4507.0 271.05957 9562172.0 272.221344 5954.0 313.069733 4874.0 381.095276 7356.0 417.116119 32281.0 433.112122 4805785.0 579.169678 2769397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112469 PEPMASS=601.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1715881 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2OC(COc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)41-27-25(36)23(34)21(32)18(40-27)9-37-13-6-14(29)19-15(30)8-16(39-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21+,22+,23+,24+,25-,26-,27?/m0/s1 INCHIAUX=OSALJKGRZUMQLL-LNAFANPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112469 SCANS=10035 60.535271 3656.0 63.216251 3618.0 92.37207 4179.0 94.667137 3889.0 104.280693 4346.0 108.319931 3308.0 118.649147 4398.0 157.623245 3926.0 169.048157 4001.0 173.700775 4034.0 185.041489 4485.0 209.065506 3150.0 290.535278 4025.0 293.040863 126079.0 331.099609 94444.0 372.048065 4367.0 451.867615 4607.0 455.095917 14984.0 535.089417 3802.0 601.152039 7541470.0 604.981689 5490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112470 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1715881 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2OC(COc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)41-27-25(36)23(34)21(32)18(40-27)9-37-13-6-14(29)19-15(30)8-16(39-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21+,22+,23+,24+,25-,26-,27?/m0/s1 INCHIAUX=OSALJKGRZUMQLL-LNAFANPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112470 SCANS=10036 50.3335 2623.0 55.859791 2546.0 57.866798 2661.0 63.60548 2984.0 83.398079 2585.0 95.049408 2827.0 95.551857 2234.0 106.79464 3101.0 118.669159 3413.0 136.2267 3306.0 157.992966 2977.0 162.699951 2855.0 174.623718 3127.0 183.573151 3316.0 269.045532 84289.0 350.094666 2830.0 424.487305 3330.0 536.952515 2738.0 577.156311 71248.0 599.832825 2663.0 633.592163 3081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112471 PEPMASS=428.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C25H20FN3O3/c26-20-11-5-6-12-21(20)28-23(30)16-29-22-13-7-4-10-18(22)19(14-24(29)31)25(32)27-15-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=CDINOOVBJPABFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112471 SCANS=10037 57.992779 4296.0 60.546299 3374.0 61.254169 3479.0 62.700439 3049.0 73.962044 4151.0 85.593361 3399.0 90.034492 4022.0 92.050392 24408.0 92.391777 5657.0 102.035133 24973.0 104.050209 23015.0 104.300232 4895.0 110.041023 210119.0 115.054604 4490.0 116.050484 120631.0 118.029533 25826.0 118.668427 3801.0 120.372581 3561.0 127.543953 3983.0 128.0504 198277.0 130.066055 219208.0 131.036636 5759.0 132.036652 3405.0 132.045502 62186.0 134.060333 5594.0 136.223846 5039.0 142.029358 23655.0 142.065674 55918.0 143.061325 37187.0 144.045227 296445.0 144.081055 26693.0 145.076096 6661.0 146.024353 16471.0 146.060516 4050.0 148.07637 23126.0 156.045639 6193.0 156.068939 83075.0 158.047699 239518.0 158.060608 518468.0 159.03183 5771.0 160.040161 115711.0 167.06163 4989.0 169.039474 4244.0 169.077072 51765.0 171.055756 5688.0 172.039871 33511.0 174.055649 14260.0 176.071426 113121.0 184.04007 309753.0 186.055725 44687.0 187.051193 8375.0 200.057831 12481.0 202.050522 129279.0 228.030548 7382.0 231.092743 21590.0 232.100143 23551.0 245.107681 66866.0 247.088837 85678.0 247.123688 1161861.0 248.106827 8472.0 249.102417 28130.0 261.102875 294410.0 263.118652 104418.0 273.102936 5537.0 275.082642 152837.0 277.097961 282629.0 279.112152 14042.0 291.113892 315444.0 291.883606 16896.0 293.09317 50276.0 295.088501 1306273.0 313.098053 5229.0 317.092773 336193.0 323.103485 767837.0 324.312866 4096.0 335.102844 6085.0 339.078278 22931.0 359.87088 8056.0 385.135742 5623.0 408.134888 121230.0 428.141632 5285127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112472 PEPMASS=474.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C25H20FN3O3/c26-20-11-5-6-12-21(20)28-23(30)16-29-22-13-7-4-10-18(22)19(14-24(29)31)25(32)27-15-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=CDINOOVBJPABFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112472 SCANS=10038 50.472111 2355.0 110.040878 11240.0 113.351936 2584.0 116.050774 3429.0 118.667053 2804.0 122.170326 2655.0 126.399452 2695.0 128.050446 5017.0 130.065918 10194.0 144.045441 13733.0 145.632126 2821.0 149.600937 2557.0 158.048309 11748.0 158.061279 24302.0 160.040726 4179.0 184.04068 10134.0 202.050873 3419.0 245.108505 2507.0 247.123718 55350.0 257.633026 2760.0 261.101807 19578.0 263.119598 4055.0 275.081635 3952.0 277.098694 12671.0 291.114777 10310.0 295.088806 54018.0 317.092987 12892.0 323.102386 19148.0 428.141418 599943.0 468.078247 3030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112473 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C25H20FN3O3/c26-20-11-5-6-12-21(20)28-23(30)16-29-22-13-7-4-10-18(22)19(14-24(29)31)25(32)27-15-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=CDINOOVBJPABFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112473 SCANS=10039 59.707561 2470.0 70.286118 2890.0 73.945961 2734.0 74.807877 2680.0 86.667824 2980.0 91.054329 473139.0 92.367661 2809.0 104.272247 4112.0 118.643272 2649.0 129.590881 2749.0 141.688644 2612.0 180.080643 16462.0 199.049637 5924.0 212.979675 3075.0 218.095901 56031.0 220.599777 3293.0 233.107468 11445.0 259.35434 2902.0 261.101532 15370.0 279.111664 30270.0 291.112183 565786.0 319.107147 2489121.0 332.137665 30921.0 430.19989 809020.0 466.56842 3509.0 850.236572 3615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112474 PEPMASS=452.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C25H20FN3O3/c26-20-11-5-6-12-21(20)28-23(30)16-29-22-13-7-4-10-18(22)19(14-24(29)31)25(32)27-15-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=CDINOOVBJPABFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112474 SCANS=10040 60.53273 3024.0 91.054359 7449.0 92.37162 3674.0 100.347527 3364.0 125.808723 2946.0 133.94429 2959.0 138.225342 3355.0 210.125458 3257.0 210.623657 3106.0 211.580994 3115.0 244.115906 3325.0 250.585083 3340.0 266.956055 3899.0 271.107574 15066.0 272.109375 29313.0 318.08078 4080.0 319.107422 4599.0 370.341675 3010.0 434.124878 36773.0 449.661652 4793.0 452.137146 5512789.0 470.147919 3721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112475 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)ccc1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112475 SCANS=10041 57.034241 117291.0 66.741699 54772.0 68.998093 385724.0 69.034378 433754.0 71.01371 415185.0 72.90744 45717.0 79.019028 244403.0 81.03447 482887.0 83.013771 176854.0 85.029449 3394296.0 85.035339 110943.0 91.610497 48265.0 95.013939 3585947.0 96.993179 63435.0 97.753807 53422.0 99.008904 228635.0 108.021843 7949396.0 109.02964 19362258.0 111.008614 57229.0 113.024567 296930.0 118.653549 66547.0 121.858711 53528.0 123.008827 3306412.0 137.99939 44178.0 153.019455 17232360.0 160.183472 44973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112476 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-met hyl-3-pyrrolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)ccc1O INCHI=InChI=1S/C22H23NO7/c1-5-30-16-10-12(6-8-14(16)24)19-18(21(26)22(27)23(19)2)20(25)13-7-9-15(28-3)17(11-13)29-4/h6-11,19,24,26H,5H2,1-4H3 INCHIAUX=UAOWNKXXQFQOGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112476 SCANS=10042 50.545979 2433.0 56.227829 2714.0 64.990784 2916.0 66.745956 3588.0 92.38237 3453.0 104.996712 2803.0 122.037041 3368.0 122.938744 2762.0 138.018555 36183.0 155.07045 3323.0 156.029327 18270.0 165.054733 1623318.0 180.101807 37872.0 191.070221 12216.0 207.02919 3919.0 213.789871 3740.0 217.04982 30068.0 219.066971 3030.0 235.059601 36731.0 248.060699 4004.0 248.091721 50998.0 276.086456 260278.0 287.127594 205175.0 339.121399 6230.0 355.117432 1023987.0 368.149048 5089.0 383.11264 113291.0 396.145966 5194.0 414.154449 291101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112477 PEPMASS=412.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-met hyl-3-pyrrolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)ccc1O INCHI=InChI=1S/C22H23NO7/c1-5-30-16-10-12(6-8-14(16)24)19-18(21(26)22(27)23(19)2)20(25)13-7-9-15(28-3)17(11-13)29-4/h6-11,19,24,26H,5H2,1-4H3 INCHIAUX=UAOWNKXXQFQOGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112477 SCANS=10043 60.9767 2282.0 63.090969 2739.0 71.161423 2491.0 74.257004 2394.0 90.975998 2391.0 108.021713 52682.0 109.02935 10079.0 110.368668 2655.0 110.767921 2472.0 110.938026 2423.0 123.045067 5029.0 137.059601 2936.0 143.468567 2723.0 161.024063 10193.0 162.659241 2234.0 187.00322 3651.0 190.050858 10642.0 194.082733 3853.0 210.000519 3903.0 216.030273 23734.0 218.045715 60570.0 244.024155 22549.0 246.040756 9973.0 268.038666 4882.0 283.061066 43490.0 296.091827 4207.0 297.076874 54792.0 299.091003 3130.0 311.055817 17548.0 312.100372 15343.0 325.071991 5513.0 327.122528 5759.0 339.08786 10265.0 340.083344 4577.0 354.098175 3727.0 355.115082 3260.0 368.077728 56218.0 382.092621 26166.0 383.100769 62061.0 397.117126 14499.0 412.140137 1134138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112478 PEPMASS=436.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-met hyl-3-pyrrolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)ccc1O INCHI=InChI=1S/C22H23NO7/c1-5-30-16-10-12(6-8-14(16)24)19-18(21(26)22(27)23(19)2)20(25)13-7-9-15(28-3)17(11-13)29-4/h6-11,19,24,26H,5H2,1-4H3 INCHIAUX=UAOWNKXXQFQOGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112478 SCANS=10044 67.490822 2587.0 74.07177 2638.0 157.98317 4481.0 298.068573 492720.0 316.079285 3008.0 345.624969 2988.0 436.136719 2126543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112479 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O INCHI=InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1 INCHIAUX=CNZIQHGDUXRUJS-PTNHGACKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112479 SCANS=10045 58.065578 3820.0 60.530849 3010.0 70.065536 10988.0 73.945732 2816.0 78.971809 2605.0 84.869293 3084.0 87.765121 2738.0 98.053329 3522.0 98.060173 77809.0 102.484894 2629.0 104.272453 3284.0 125.023178 14791.0 130.065369 6190.0 136.075928 11470.0 136.192444 2994.0 140.070709 65050.0 142.050095 12438.0 143.034119 11832.0 154.06604 21837.0 154.085663 3140.0 164.070923 19068.0 167.072876 5590.0 168.08139 3818.0 179.598053 3174.0 181.087555 6255.0 182.081177 970361.0 196.112045 1212837.0 197.120453 15525.0 198.127243 4133.0 215.467361 3265.0 238.860855 2529.0 281.090973 5610.0 319.143921 12157.0 320.127411 6269.0 337.154236 1803364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112480 PEPMASS=335.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O INCHI=InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1 INCHIAUX=CNZIQHGDUXRUJS-PTNHGACKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112480 SCANS=10046 56.709801 2334.0 65.990227 2613.0 70.099533 2229.0 71.964287 2740.0 80.896469 2531.0 83.013847 2645.0 127.564781 2211.0 140.035233 56598.0 154.066345 25841.0 180.066666 41144.0 301.037567 2693.0 310.040649 2719.0 325.277252 2585.0 332.020874 2442.0 335.140167 665851.0 583.638428 2353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112481 PEPMASS=359.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O INCHI=InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1 INCHIAUX=CNZIQHGDUXRUJS-PTNHGACKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112481 SCANS=10047 54.55101 2188.0 58.51099 2174.0 60.46236 2291.0 61.337669 2194.0 69.509689 2366.0 76.830933 2415.0 85.028687 12918.0 92.369507 2973.0 154.969116 2559.0 205.184113 2334.0 239.070084 11283.0 257.080719 38063.0 271.097534 3264.0 281.08139 3012.0 299.093262 3082.0 309.076355 8948.0 313.107178 2700.0 341.100739 4344.0 359.136749 338526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112482 PEPMASS=514.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquino lyl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C27H23N3O5/c31-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-30-22-9-5-4-8-20(22)21(15-26(30)32)27(33)28-16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,28,33)(H,29,31) INCHIAUX=FENDTMDXZKLLQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112482 SCANS=10048 73.962883 3895.0 88.172363 2970.0 92.390266 3927.0 111.901443 2988.0 116.050621 6566.0 122.02417 4897.0 128.0504 15741.0 130.066101 13859.0 132.04454 13648.0 136.224594 3251.0 144.045486 115710.0 144.080917 4982.0 146.024277 14547.0 147.03244 25277.0 150.05603 113881.0 156.068954 12101.0 158.049469 33595.0 158.060745 40607.0 160.040375 7049.0 174.955109 3642.0 176.035416 6863.0 176.071991 4458.0 184.040298 17616.0 186.055817 5412.0 190.050888 80722.0 202.050659 12775.0 245.10878 7460.0 247.123932 287149.0 261.103271 49643.0 263.11853 26669.0 277.097595 44085.0 279.11496 4301.0 289.552185 3581.0 291.114105 65409.0 309.088135 65284.0 317.091766 39651.0 322.147186 3273.0 323.103516 107676.0 335.067627 7558.0 335.10376 532412.0 468.156616 3668134.0 468.834351 3392.0 514.160889 47804.0 851.550232 3303.0 894.233765 4516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112483 PEPMASS=468.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquino lyl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C27H23N3O5/c31-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-30-22-9-5-4-8-20(22)21(15-26(30)32)27(33)28-16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,28,33)(H,29,31) INCHIAUX=FENDTMDXZKLLQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112483 SCANS=10049 64.94342 3312.0 66.75341 4088.0 74.133621 3119.0 82.413849 3999.0 90.035316 3387.0 92.050407 5319.0 92.391853 4434.0 93.899849 3546.0 99.545677 3527.0 102.03463 8202.0 104.050621 20384.0 104.299751 4681.0 116.050667 54211.0 118.030159 6446.0 121.029556 14990.0 122.02459 34507.0 123.032066 5385.0 124.040413 49008.0 128.050751 89901.0 130.066376 85493.0 130.784119 3231.0 132.046021 32515.0 134.0242 4683.0 142.066544 23439.0 143.061493 14884.0 144.045563 514113.0 144.081421 13022.0 146.024994 73387.0 147.02269 3412.0 147.032684 121137.0 148.076462 7295.0 149.011826 6972.0 150.019287 8201.0 150.056122 451945.0 156.069397 42985.0 158.048386 108439.0 158.061356 170495.0 160.040131 47317.0 164.03537 41857.0 169.077133 22672.0 172.041061 15276.0 176.035217 35400.0 176.071518 37104.0 179.021591 6018.0 184.040451 63763.0 186.055695 17899.0 187.051498 14334.0 190.051132 134962.0 200.059708 6057.0 202.050674 32836.0 210.421906 3677.0 231.094437 4426.0 232.100296 4720.0 245.108383 28513.0 247.124161 685712.0 248.107422 6599.0 249.102768 26375.0 261.103546 138031.0 263.118744 71452.0 277.098053 159772.0 277.130524 6600.0 279.115021 6045.0 291.077057 8023.0 291.114014 225395.0 293.093414 33617.0 309.088043 161202.0 309.127228 7962.0 317.092743 137549.0 317.13382 6119.0 323.103699 651239.0 328.850708 4001.0 335.103882 1673732.0 425.152313 6272.0 465.508362 4908.0 468.156738 5113771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112484 PEPMASS=470.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquino lyl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C27H23N3O5/c31-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-30-22-9-5-4-8-20(22)21(15-26(30)32)27(33)28-16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,28,33)(H,29,31) INCHIAUX=FENDTMDXZKLLQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112484 SCANS=10050 60.52998 2721.0 65.168701 2491.0 82.387001 3591.0 91.054291 289012.0 92.366112 4035.0 107.119583 2597.0 113.137871 2648.0 131.301102 3240.0 136.191727 3471.0 151.062622 33985.0 152.066071 14737.0 157.954391 3700.0 180.080521 10652.0 196.641556 2834.0 218.096436 35887.0 220.601852 3096.0 233.108246 4205.0 261.099091 8812.0 269.187164 2686.0 279.112 12906.0 291.112213 225556.0 293.103882 2883.0 319.107025 1204774.0 320.111725 5886.0 332.139435 11874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112485 PEPMASS=492.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquino lyl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C27H23N3O5/c31-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-30-22-9-5-4-8-20(22)21(15-26(30)32)27(33)28-16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,28,33)(H,29,31) INCHIAUX=FENDTMDXZKLLQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112485 SCANS=10051 51.88839 2744.0 53.638611 2815.0 59.028728 2971.0 68.375214 2695.0 76.400108 2880.0 85.443497 3137.0 91.0541 18733.0 92.370064 3209.0 104.274147 3978.0 116.565872 3151.0 208.214142 7349.0 208.233459 4668.0 219.866577 3249.0 291.113068 3379.0 341.087494 5962.0 417.360138 3449.0 452.159729 7366.0 474.142517 35996.0 492.15213 5488956.0 492.655945 17932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112486 PEPMASS=136.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112486 SCANS=10052 53.03933 88285.0 54.034641 116634.0 55.934929 61977.0 69.769547 43870.0 72.981392 45232.0 80.05011 5465409.0 82.384323 75099.0 95.037071 424089.0 108.044792 8106686.0 123.03167 992432.0 126.055351 104997.0 134.312744 47395.0 136.039429 15856552.0 136.184341 57522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112487 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112487 SCANS=10053 54.802349 32743.0 67.044937 35519.0 73.941307 34538.0 80.050133 220953.0 82.275291 31928.0 93.881577 46337.0 95.036911 61175.0 101.699219 37887.0 104.273209 42767.0 108.044746 590569.0 123.03141 139902.0 135.945511 81683.0 136.039444 40781568.0 136.452133 35701.0 154.049683 844807.0 170.233612 36588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112488 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112488 SCANS=10054 55.424129 12949.0 56.03838 13439.0 67.399544 13821.0 78.460999 15002.0 79.097382 13163.0 90.035316 13332.0 91.018997 249971.0 92.362343 17498.0 103.707359 15807.0 107.037857 296929.0 108.045647 12585883.0 118.633011 14731.0 119.890068 17079.0 123.032661 17805.0 129.886948 15307.0 136.185745 18002.0 152.035553 2782087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112489 PEPMASS=388.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H17N5O4S/c1-3-26-16(25)10-4-6-11(7-5-10)20-12(23)8-27-17-21-13-14(22(17)2)18-9-19-15(13)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=WRDZCBOZERZYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112489 SCANS=10055 66.708672 3632.0 66.738312 4375.0 86.678413 3168.0 97.147423 3299.0 106.064796 4556.0 120.044243 170359.0 134.060303 4349.0 149.045578 4215.0 150.054016 13216.0 151.060822 12814.0 162.053528 4076.0 163.061096 4320.0 181.017487 297521.0 186.343643 3013.0 195.033264 1444155.0 208.238144 3545.0 213.044205 17590.0 222.168747 5213.0 223.028046 6512726.0 223.89209 4655.0 236.05983 14512.0 324.052582 3460.0 342.064728 474667.0 370.096832 19446.0 388.106415 763272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112490 PEPMASS=386.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H17N5O4S/c1-3-26-16(25)10-4-6-11(7-5-10)20-12(23)8-27-17-21-13-14(22(17)2)18-9-19-15(13)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=WRDZCBOZERZYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112490 SCANS=10056 57.974972 17334.0 65.102943 2883.0 71.071053 2972.0 79.029572 14920.0 106.040489 4373.0 111.825432 2870.0 116.333359 3800.0 117.947083 3109.0 121.029518 3881.0 122.03537 4948.0 124.080437 3646.0 134.023148 4407.0 137.046448 33963.0 138.013092 12213.0 149.046539 476243.0 152.028244 57395.0 153.001175 4479.0 162.051987 3481.0 164.05751 185429.0 165.041229 50491.0 179.002869 20735.0 180.010864 939761.0 181.018555 1061939.0 190.036636 20237.0 193.018494 82675.0 193.036896 4300.0 195.034088 404225.0 203.058487 156044.0 204.05275 34721.0 208.043198 43899.0 210.071365 3403.0 212.195709 3917.0 221.012894 173745.0 236.038483 366957.0 240.087585 4512.0 280.610229 3290.0 284.0784 33904.0 312.110168 669836.0 340.13382 3617.0 343.087769 20907.0 386.092987 3510682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112491 PEPMASS=410.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H17N5O4S/c1-3-26-16(25)10-4-6-11(7-5-10)20-12(23)8-27-17-21-13-14(22(17)2)18-9-19-15(13)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=WRDZCBOZERZYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112491 SCANS=10057 66.735397 2840.0 82.389 4764.0 85.429352 2845.0 113.042374 2558.0 138.373978 2770.0 173.042511 3820.0 187.727859 2722.0 204.006973 62548.0 245.010208 18688.0 252.041351 3095.0 291.67337 2931.0 326.787506 2944.0 329.569946 3330.0 335.020325 3106.0 337.062622 3613.0 341.25592 3404.0 382.056915 84792.0 393.718048 3501.0 409.581421 5841.0 410.088501 4140144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112492 PEPMASS=773.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H17N5O4S/c1-3-26-16(25)10-4-6-11(7-5-10)20-12(23)8-27-17-21-13-14(22(17)2)18-9-19-15(13)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=WRDZCBOZERZYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112492 SCANS=10058 61.855721 3211.0 66.748047 3254.0 75.009071 2825.0 77.692223 3142.0 98.315849 3096.0 105.594116 3071.0 118.872757 4218.0 143.803284 2894.0 149.047256 13664.0 164.057785 5033.0 180.011215 29813.0 181.019012 36046.0 195.033905 13468.0 203.059784 4604.0 207.965683 12005.0 207.988724 6390.0 236.039383 14259.0 274.647003 3559.0 303.239929 12939.0 312.11145 23422.0 386.092926 276607.0 581.784973 3496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112493 PEPMASS=297.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 3-(3,4-dimethoxyphenyl)pentane-1,5-dioate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(CC(=O)OC)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H20O6/c1-18-12-6-5-10(7-13(12)19-2)11(8-14(16)20-3)9-15(17)21-4/h5-7,11H,8-9H2,1-4H3 INCHIAUX=YNJPFZFJYDJSSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112493 SCANS=10059 66.732536 2978.0 73.942131 2785.0 95.013107 13619.0 95.102371 3170.0 99.044167 12402.0 127.038742 5235.0 163.075577 6501.0 164.08403 3077.0 165.055054 19375.0 176.04776 3313.0 177.091141 37179.0 178.098328 10871.0 179.102615 14568.0 179.167496 2873.0 181.085968 833640.0 182.088943 12060.0 190.062744 4822.0 191.070343 1967451.0 205.086121 35129.0 209.112518 4599.0 223.096497 379082.0 224.099945 17148.0 232.927734 17191.0 233.080734 19976.0 236.104553 6326.0 237.107712 98888.0 250.938995 6826.0 265.106964 2839521.0 297.1297 44288.0 297.163818 5875.0 299.061371 20974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112494 PEPMASS=319.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 3-(3,4-dimethoxyphenyl)pentane-1,5-dioate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(CC(=O)OC)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H20O6/c1-18-12-6-5-10(7-13(12)19-2)11(8-14(16)20-3)9-15(17)21-4/h5-7,11H,8-9H2,1-4H3 INCHIAUX=YNJPFZFJYDJSSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112494 SCANS=10060 92.451424 2310.0 102.570183 2623.0 104.274963 4503.0 136.199432 2827.0 211.995453 2724.0 244.287582 2716.0 272.852173 2805.0 304.093292 3620.0 319.115051 2564448.0 337.124634 4209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112495 PEPMASS=172.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-Thienyl)-dl-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cccs1)C(=O)O INCHI=InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10) INCHIAUX=WTOFYLAWDLQMBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112495 SCANS=10061 61.91124 5418.0 65.039093 27714.0 67.054581 11425.0 74.023972 1227877.0 77.977814 6205.0 80.049637 27057.0 82.065392 10010.0 84.959908 36175.0 85.010696 114001.0 89.940033 55821.0 92.049789 6109.0 92.385696 7140.0 93.05088 12980.0 93.05732 301265.0 97.01062 272919.0 99.026291 1857213.0 107.95063 39221.0 109.010521 101237.0 111.026192 413943.0 112.020897 9632.0 113.005463 3034371.0 116.971764 7611.0 126.037086 24374642.0 126.403023 6954.0 127.021759 21451.0 130.966461 124983.0 137.005386 161922.0 148.976959 274515.0 155.015915 6155214.0 172.04245 2149816.0 172.152679 10365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112496 PEPMASS=170.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-Thienyl)-dl-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cccs1)C(=O)O INCHI=InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10) INCHIAUX=WTOFYLAWDLQMBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112496 SCANS=10062 52.023472 1880.0 72.004158 2818.0 72.008842 86031.0 82.995651 2404.0 84.451874 2759.0 89.368927 2259.0 103.920593 3518.0 109.011803 123209.0 126.038757 29840.0 136.228928 2685.0 152.033127 2589.0 153.001785 354019.0 170.028366 285560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112497 PEPMASS=364.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-9(16)5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=OXOUBKJBCUXTKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112497 SCANS=10063 59.09404 2666.0 63.21183 2744.0 81.815353 2630.0 87.135727 2914.0 89.440987 2310.0 90.749237 2442.0 104.283173 3851.0 119.920418 2574.0 121.686546 2739.0 126.71656 2588.0 136.594757 2524.0 147.067856 15216.0 151.06163 6648.0 154.041718 21167.0 165.033798 11604.0 173.31662 2839.0 181.017731 151171.0 183.034668 2889.0 185.391464 3027.0 195.033371 720657.0 213.042465 4836.0 223.028198 2958350.0 236.059952 5170.0 314.15332 3525.0 346.051636 25000.0 364.062347 417556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112498 PEPMASS=362.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-9(16)5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=OXOUBKJBCUXTKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112498 SCANS=10064 50.502411 2359.0 55.282902 2220.0 57.975128 2508.0 65.636978 2371.0 66.165291 2300.0 72.527573 2317.0 82.397507 2752.0 104.28051 2365.0 122.147263 2222.0 149.046799 68026.0 152.028839 3469.0 157.141083 2624.0 165.041962 10458.0 176.017395 3797.0 179.014313 11806.0 179.994522 4665.0 180.011169 96429.0 181.018967 128441.0 185.379593 2537.0 193.018219 2609.0 195.034714 33571.0 209.291397 2405.0 211.994095 42671.0 221.011948 16183.0 288.065979 39255.0 319.04245 3993.0 362.048462 258141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112499 PEPMASS=386.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-9(16)5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=OXOUBKJBCUXTKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112499 SCANS=10065 68.945663 2916.0 93.158043 2826.0 173.043533 5940.0 204.007004 58197.0 211.133331 4330.0 245.010284 14845.0 385.534302 25423.0 386.044342 4661382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112500 PEPMASS=725.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-9(16)5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=OXOUBKJBCUXTKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112500 SCANS=10066 57.84446 2729.0 77.54924 2964.0 98.175636 2872.0 100.520027 2613.0 113.29744 2592.0 118.658783 3776.0 122.933197 3524.0 149.046875 12398.0 180.011673 15782.0 181.018906 15240.0 211.994156 4379.0 240.337753 3198.0 313.417511 3500.0 362.048218 120113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112501 PEPMASS=418.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxy late CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C26H27NO4/c1-4-7-18-10-12-19(13-11-18)31-15-14-27-17(2)24(26(29)30-3)22-16-23(28)20-8-5-6-9-21(20)25(22)27/h5-6,8-13,16,28H,4,7,14-15H2,1-3H3 INCHIAUX=UDZPZYAZRCNJSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112501 SCANS=10067 52.860069 2916.0 60.726639 2789.0 60.97752 2561.0 73.941353 4387.0 83.228981 2755.0 85.53389 3053.0 92.364021 3006.0 93.069962 14103.0 104.268723 3069.0 119.048958 13317.0 121.064682 40088.0 161.096176 6617.0 163.112 23179.0 194.097733 5255.0 195.067825 3327.0 196.076004 11713.0 196.111786 11758.0 197.083084 12797.0 198.091858 5540.0 199.063416 9867.0 207.067871 13519.0 210.09137 31699.0 221.083145 6286.0 222.054291 9149.0 222.091385 108314.0 223.062912 43623.0 223.099121 104539.0 224.070465 68067.0 224.106735 50330.0 226.086792 12237.0 234.089874 5215.0 236.070221 17360.0 238.121948 5488.0 240.065201 4057.0 250.086227 594870.0 251.093613 37527.0 254.080734 3255.0 255.088898 64988.0 267.088562 13478.0 268.095978 42862.0 269.100677 3916.0 282.112396 73865.0 358.179718 24922.0 359.187927 31174.0 374.174561 6719.0 376.046967 3062.0 386.174805 1045668.0 390.205658 3593.0 404.186768 11939.0 418.200989 1672959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112502 PEPMASS=417.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxy late CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C26H27NO4/c1-4-7-18-10-12-19(13-11-18)31-15-14-27-17(2)24(26(29)30-3)22-16-23(28)20-8-5-6-9-21(20)25(22)27/h5-6,8-13,16,28H,4,7,14-15H2,1-3H3 INCHIAUX=UDZPZYAZRCNJSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112502 SCANS=10068 66.532784 2504.0 79.96888 2677.0 81.725723 2564.0 86.900917 2802.0 98.992218 2740.0 109.608063 2778.0 133.065231 10362.0 134.294968 2613.0 159.805054 2564.0 196.075089 33080.0 196.111588 3126.0 200.444809 3228.0 208.075867 17212.0 208.209656 3495.0 208.229828 6011.0 209.083038 21383.0 210.089432 3287.0 222.090912 19689.0 223.062805 32131.0 223.099197 39187.0 224.106873 199474.0 226.085678 4345.0 236.070206 49380.0 238.083069 2514.0 250.086014 112870.0 250.113602 5366.0 251.08934 18243.0 254.082336 6304.0 255.088715 42513.0 262.72348 3425.0 268.096619 302983.0 281.106476 4701.0 282.111786 6437.0 283.114044 3505.0 358.177887 4495.0 385.162415 67035.0 386.1745 4287.0 417.192902 1831594.0 642.064392 2747.0 859.811157 2984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112503 PEPMASS=416.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxy late CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C26H27NO4/c1-4-7-18-10-12-19(13-11-18)31-15-14-27-17(2)24(26(29)30-3)22-16-23(28)20-8-5-6-9-21(20)25(22)27/h5-6,8-13,16,28H,4,7,14-15H2,1-3H3 INCHIAUX=UDZPZYAZRCNJSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112503 SCANS=10069 56.186001 2025.0 73.956734 2281.0 76.203583 2299.0 79.660728 2399.0 81.427269 2290.0 135.081741 3887.0 210.003342 2441.0 212.500748 2513.0 253.074707 169453.0 269.821686 2312.0 352.716919 2909.0 415.973083 2869.0 416.187439 158835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112504 PEPMASS=171.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Hydroxydecanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCO INCHI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) INCHIAUX=YJCJVMMDTBEITC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112504 SCANS=10070 55.054932 408564.0 56.966431 21731.0 57.034199 355125.0 57.070591 600225.0 59.049881 49030.0 66.735443 18629.0 67.054817 371296.0 69.034218 43490.0 69.070541 5192186.0 71.049828 490016.0 71.086128 214876.0 72.045013 128136.0 73.06543 114956.0 73.942284 23728.0 79.054901 406028.0 81.070457 961091.0 83.049698 259002.0 83.086067 1176641.0 85.065277 167419.0 87.044327 23470.0 87.080902 92674.0 89.07132 173167.0 91.055 36910.0 92.363739 20721.0 93.070351 1156909.0 95.085999 1216299.0 97.065231 1544194.0 99.080803 162177.0 101.060463 143659.0 107.085838 1348744.0 109.101479 700941.0 111.080803 487002.0 111.117088 915395.0 111.743156 26946.0 113.096687 76191.0 115.075623 169908.0 118.63591 24491.0 129.127625 48252.0 131.300369 21428.0 135.116852 3160021.0 153.127304 2224984.0 171.09967 27819.0 171.137054 93255.0 171.151337 213883.0 194.938828 20286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112505 PEPMASS=187.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=10-Hydroxydecanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCO INCHI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) INCHIAUX=YJCJVMMDTBEITC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112505 SCANS=10071 50.46225 45649.0 52.49313 50249.0 68.030434 38964.0 82.390221 37035.0 92.367416 60272.0 104.278778 46736.0 112.26149 36962.0 119.34594 42067.0 119.958298 45463.0 141.128555 1175815.0 159.747925 44564.0 169.123291 594451.0 185.118698 231770.0 187.133987 36571804.0 209.656494 72497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112506 PEPMASS=189.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Hydroxydecanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCO INCHI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) INCHIAUX=YJCJVMMDTBEITC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112506 SCANS=10072 67.693916 4865.0 68.148628 5741.0 69.070351 26975.0 77.914513 4545.0 93.069931 8717.0 97.065407 5562.0 101.216843 4797.0 107.085777 6429.0 120.745522 4816.0 135.116531 22459.0 136.037445 4536.0 153.126831 18817.0 182.180725 4647.0 208.443436 22586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112507 PEPMASS=172.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(2-cyanophenyl)prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1ccccc1C=CC(=O)O INCHI=InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+ INCHIAUX=HQVOPXGNHGTKOD-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112507 SCANS=10073 51.108158 2455.0 59.97253 1938.0 61.356819 2224.0 62.17783 2087.0 73.96035 2708.0 76.779442 2134.0 82.405518 2197.0 92.385208 2023.0 102.03495 10558.0 106.022247 1968.0 128.050568 434512.0 128.877045 2531.0 136.862045 2653.0 144.045364 17428.0 146.06105 19402.0 172.024933 4409.0 172.040283 123098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112508 PEPMASS=156.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(2-cyanophenyl)prop-2-enoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1ccccc1C=CC(=O)O INCHI=InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+ INCHIAUX=HQVOPXGNHGTKOD-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112508 SCANS=10074 53.039459 2557.0 56.965172 3164.0 58.8456 2627.0 59.031731 5755.0 61.010849 4826.0 66.225273 2299.0 72.937447 32609.0 73.04702 26047.0 73.937866 16930.0 75.026443 10677.0 77.042252 17897.0 79.021248 2901.0 86.519981 2307.0 90.947762 14512.0 91.057533 58061.0 91.948029 4149.0 93.036797 5005.0 93.350197 2939.0 101.061882 2360.0 113.963547 54364.0 114.073357 3787.0 114.965439 54213.0 128.049316 1343915.0 129.044678 3059.0 131.974182 24673.0 132.975296 23819.0 133.104233 18604.0 146.059814 214163.0 156.044113 740983.0 169.075592 10946.0 174.054749 143948.0 188.003128 2134.0 244.13298 2261.0 280.453308 2203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112509 PEPMASS=463.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-bromophenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C25H23BrN2O2/c1-17-22(12-13-27-25(29)19-8-5-9-20(26)14-19)23-15-21(10-11-24(23)28-17)30-16-18-6-3-2-4-7-18/h2-11,14-15,28H,12-13,16H2,1H3,(H,27,29) INCHIAUX=ILPWPPGIUHLOBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112509 SCANS=10075 50.475578 3547.0 51.903801 3237.0 59.332901 3895.0 59.728271 3849.0 61.505589 3192.0 61.8811 3417.0 65.038887 7151.0 65.503433 3209.0 69.738457 3155.0 82.414284 3758.0 91.054207 1249420.0 103.05381 14672.0 117.069603 315802.0 122.059509 3952.0 131.836578 3871.0 144.080093 5480.0 145.064285 4478.0 145.088058 19994.0 146.059784 13720.0 148.075714 26070.0 160.075272 301991.0 162.091766 4726.0 169.064514 4605.0 171.067749 7207.0 172.075226 138374.0 173.083115 848376.0 174.090775 68656.0 182.943588 159526.0 184.941711 68406.0 186.090927 232780.0 186.10994 5568.0 187.086136 25119.0 188.093063 5036.0 225.985458 263712.0 235.097183 4597.0 236.143448 29565.0 238.121109 8005.0 247.098648 4517.0 249.114868 33869.0 250.120956 5836.0 251.124008 5133.0 262.092316 6539.0 262.121887 125301.0 263.128113 14116.0 264.137512 4905266.0 278.140198 5615.0 316.013489 12558.0 371.0383 33845.0 372.027313 43284.0 385.054199 45549.0 428.062744 30062.0 445.089722 79401.0 446.073425 126335.0 463.099854 3177310.0 465.114624 3859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112510 PEPMASS=485.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-bromophenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C25H23BrN2O2/c1-17-22(12-13-27-25(29)19-8-5-9-20(26)14-19)23-15-21(10-11-24(23)28-17)30-16-18-6-3-2-4-7-18/h2-11,14-15,28H,12-13,16H2,1H3,(H,27,29) INCHIAUX=ILPWPPGIUHLOBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112510 SCANS=10076 62.323559 3291.0 73.805946 3164.0 73.967453 4121.0 89.185791 3686.0 92.395126 4366.0 134.377548 2994.0 182.057205 83865.0 233.951569 13575.0 298.40387 3047.0 394.02771 1961060.0 485.082428 5282727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112511 PEPMASS=461.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-bromophenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C25H23BrN2O2/c1-17-22(12-13-27-25(29)19-8-5-9-20(26)14-19)23-15-21(10-11-24(23)28-17)30-16-18-6-3-2-4-7-18/h2-11,14-15,28H,12-13,16H2,1H3,(H,27,29) INCHIAUX=ILPWPPGIUHLOBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112511 SCANS=10077 54.770409 2910.0 62.806721 3030.0 78.918579 1944153.0 80.916656 3634.0 82.424583 4103.0 140.633636 2829.0 144.04538 20836.0 145.052734 23269.0 158.025726 3667.0 158.061035 167985.0 159.069077 36735.0 161.048035 5918.0 162.056458 4819.0 171.069275 12561.0 173.048294 49041.0 174.056305 6550.0 183.927856 3455.0 188.034897 29329.0 190.050278 6729.0 191.058533 4680.0 197.956116 36193.0 210.963364 28151.0 242.953583 413064.0 262.123932 14645.0 354.980408 5822.0 364.295929 4238.0 370.032257 3027143.0 420.974487 5022.0 440.978149 6761.0 461.087128 1688555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112512 PEPMASS=507.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-bromophenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C25H23BrN2O2/c1-17-22(12-13-27-25(29)19-8-5-9-20(26)14-19)23-15-21(10-11-24(23)28-17)30-16-18-6-3-2-4-7-18/h2-11,14-15,28H,12-13,16H2,1H3,(H,27,29) INCHIAUX=ILPWPPGIUHLOBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112512 SCANS=10078 66.762589 2817.0 66.767799 2605.0 78.918694 321485.0 94.084869 2603.0 124.186409 2797.0 126.885468 2381.0 136.254852 2706.0 158.061081 24643.0 159.068939 2841.0 173.048401 4750.0 197.956573 3705.0 210.069702 2937.0 210.088593 6560.0 220.703934 3212.0 230.987091 2789.0 242.954346 44526.0 242.9823 5193.0 302.90097 4228.0 304.985229 2931.0 370.031799 423487.0 384.347107 3075.0 442.974243 6548.0 461.087097 657368.0 506.972961 21371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112513 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mitomycin C CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC12C(COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 INCHIAUX=NWIBSHFKIJFRCO-WUDYKRTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112513 SCANS=10079 50.14233 2943.0 50.907452 2756.0 56.470501 2708.0 66.996872 2497.0 80.840179 2659.0 110.059837 15271.0 137.070694 3320.0 149.070877 3579.0 159.055084 16184.0 169.076462 10914.0 171.091095 15481.0 177.065659 3432.0 187.086456 7116.0 197.070877 18747.0 198.103546 11394.0 199.088623 20411.0 202.073257 17231.0 203.081177 16533.0 213.06636 6251.0 213.088715 4447.0 214.075409 4298.0 214.097458 64555.0 215.081665 78298.0 217.097122 11898.0 219.076447 16581.0 225.065155 16854.0 227.083817 24671.0 229.084305 18717.0 230.09259 5012.0 231.076111 41241.0 232.084122 5925.0 240.076324 4403.0 241.08371 5815.0 242.092041 4976135.0 243.09816 4945.0 244.107803 172694.0 245.091995 27683.0 257.091705 11363.0 274.118011 273010.0 333.361908 2816.0 335.131958 138923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112514 PEPMASS=357.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mitomycin C CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC12C(COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 INCHIAUX=NWIBSHFKIJFRCO-WUDYKRTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112514 SCANS=10080 55.161152 2326.0 57.157681 2237.0 73.952957 2781.0 88.499161 2252.0 102.524872 2096.0 104.288727 3439.0 110.059883 2710.0 119.413177 2383.0 144.402832 3047.0 150.07872 2322.0 202.072189 2451.0 215.081879 4104.0 242.092102 47537.0 264.073334 9434.0 266.087677 2393.0 274.118103 32501.0 281.099823 15798.0 296.099579 22908.0 314.111664 10434.0 325.090302 9444.0 357.116272 467388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112515 PEPMASS=333.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=mitomycin C CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC12C(COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 INCHIAUX=NWIBSHFKIJFRCO-WUDYKRTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112515 SCANS=10081 60.008598 26420.0 60.54467 2295.0 85.777222 2713.0 116.647827 2323.0 118.018593 2241.0 126.533981 2461.0 136.224228 2626.0 150.054474 2476.0 170.256973 2495.0 201.067307 2735.0 221.089386 2821.0 227.069626 28639.0 228.078278 9658.0 242.091965 2941.0 258.088837 9340.0 272.104279 24053.0 290.114777 112992.0 298.773804 2243.0 333.120575 27025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112516 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-4-5-7-17(15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)16-10-8-14(2)9-11-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JBMKWMCVEFIMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112516 SCANS=10082 68.558228 3745.0 73.943512 4958.0 130.064941 4658.0 144.080536 13378.0 212.081329 77749.0 213.08989 27150.0 230.037827 69305.0 238.083405 4999.0 240.019699 3454.0 244.053452 617720.0 257.048431 191293.0 262.064178 56551.0 271.06424 2064999.0 285.081146 16160.0 298.051788 4300.0 299.059143 7124482.0 313.074432 133991.0 340.04776 3549.0 402.135651 31420.0 420.147766 1163882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112517 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-4-5-7-17(15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)16-10-8-14(2)9-11-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JBMKWMCVEFIMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112517 SCANS=10083 57.97514 14081.0 65.014137 24066.0 65.411453 2530.0 65.998108 22867.0 66.196342 2579.0 68.013893 3398.0 82.395973 3606.0 92.025238 37651.0 147.030441 3602.0 154.791153 2862.0 155.061493 293440.0 157.958908 3634.0 185.016052 2828.0 192.048981 159933.0 197.060318 6124.0 198.067856 12169.0 208.430603 13972.0 225.078339 1026329.0 236.072098 3282.0 239.093384 14850.0 241.073471 46289.0 255.036179 20505.0 256.042419 319909.0 257.050323 216952.0 269.049774 24841.0 271.066528 62952.0 297.044922 73776.0 344.151398 54504.0 418.134491 1485034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112518 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-4-5-7-17(15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)16-10-8-14(2)9-11-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JBMKWMCVEFIMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112518 SCANS=10084 51.2164 3410.0 51.67844 3427.0 64.374969 2826.0 66.324539 3259.0 69.458221 2988.0 76.771217 3387.0 87.77681 3163.0 89.379189 2796.0 104.274162 3073.0 135.027939 2862.0 161.225662 2868.0 216.044693 3698.0 231.906815 3385.0 249.073914 51015.0 279.030884 99893.0 279.065643 3900.0 280.00351 4957.0 280.038239 122794.0 280.070557 6204.0 281.045868 4862.0 289.069489 13120.0 293.046509 17209.0 294.053619 3620.0 321.040558 65979.0 402.308594 3244.0 439.729614 4085.0 442.130035 5757998.0 444.550323 3328.0 457.74118 3438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112519 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Chlorogenic Acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m1/s1 INCHIAUX=CWVRJTMFETXNAD-ISDGXQLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112519 SCANS=10085 71.363663 2219.0 82.413528 2769.0 104.302406 2977.0 118.503662 2226.0 148.957642 4726.0 161.024017 3275.0 191.056381 303350.0 216.922455 10759.0 216.944077 5538.0 222.744781 2823.0 256.915466 2978.0 284.909729 25865.0 318.630188 2373.0 353.089508 28405.0 370.869659 3602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112520 PEPMASS=377.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chlorogenic Acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m1/s1 INCHIAUX=CWVRJTMFETXNAD-ISDGXQLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112520 SCANS=10086 63.87413 2883.0 71.170853 2990.0 73.943207 3129.0 78.494873 2898.0 80.75029 2636.0 104.268242 3660.0 115.975906 2981.0 163.03862 49884.0 179.03186 27185.0 179.046906 3421.0 185.020874 75302.0 197.041626 68129.0 203.03125 4083.0 210.828339 3760.0 215.052109 175228.0 245.101166 4066.0 331.0784 21726.0 340.277802 3602.0 359.072754 95721.0 375.197052 5283.0 377.083588 7367546.0 378.982513 5932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112521 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chlorogenic Acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m1/s1 INCHIAUX=CWVRJTMFETXNAD-ISDGXQLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112521 SCANS=10087 55.052071 2892.0 59.558571 2852.0 67.697609 2531.0 73.951683 2987.0 82.396217 3989.0 89.038742 12639.0 101.328537 2763.0 104.28373 3408.0 107.049149 4193.0 111.043663 3173.0 117.03376 22413.0 118.652153 3958.0 127.112587 2799.0 135.032837 4009.0 135.043976 88488.0 145.028259 130476.0 162.030807 3835.0 163.038788 4025070.0 181.049347 16000.0 210.732788 4274.0 223.118561 23059.0 303.391907 4195.0 308.895844 3554.0 319.798187 3154.0 331.912872 3495.0 337.092072 12993.0 355.102661 27570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112522 PEPMASS=707.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Chlorogenic Acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m1/s1 INCHIAUX=CWVRJTMFETXNAD-ISDGXQLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112522 SCANS=10088 82.407494 4591.0 104.299942 3637.0 112.985283 3545.0 130.001175 3426.0 161.024384 5755.0 179.035507 3792.0 191.056229 949577.0 353.08786 767462.0 657.393311 3859.0 707.181885 30901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112523 PEPMASS=490.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={1-[(4-fluorophenyl)methyl]-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)}-N- benzamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1 INCHI=InChI=1S/C30H22FN3O3/c31-22-17-15-20(16-18-22)19-34-25-14-8-7-13-24(25)26(29(36)32-23-11-5-2-6-12-23)27(30(34)37)33-28(35)21-9-3-1-4-10-21/h1-18H,19H2,(H,32,36)(H,33,35) INCHIAUX=LCFQUJGFDLRXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112523 SCANS=10089 53.68552 3806.0 70.754028 3900.0 73.958038 3859.0 92.050087 3888.0 95.030548 4407.0 104.290604 4474.0 118.657898 4613.0 120.045631 115415.0 121.029694 113771.0 131.037704 664222.0 156.033142 15267.0 157.040878 106954.0 185.035751 6973.0 189.851898 4507.0 196.077484 40097.0 218.061356 15277.0 220.076965 6180.0 233.071945 49773.0 234.05603 5436.0 234.079163 33253.0 235.063904 24983.0 240.083252 3265303.0 243.055679 6109.0 244.064606 5320.0 246.056259 7002.0 247.08844 5612.0 250.067245 4821.0 261.067749 20124.0 262.07431 77558.0 265.0784 348042.0 325.115662 18810.0 328.11853 7584.0 343.125305 226731.0 344.109314 175800.0 353.110107 7913.0 369.104767 46007.0 371.120361 2278181.0 398.106598 43595.0 446.169647 7139.0 462.161682 29374.0 490.157837 8038528.0 493.005585 5232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112524 PEPMASS=514.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={1-[(4-fluorophenyl)methyl]-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)}-N- benzamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1 INCHI=InChI=1S/C30H22FN3O3/c31-22-17-15-20(16-18-22)19-34-25-14-8-7-13-24(25)26(29(36)32-23-11-5-2-6-12-23)27(30(34)37)33-28(35)21-9-3-1-4-10-21/h1-18H,19H2,(H,32,36)(H,33,35) INCHIAUX=LCFQUJGFDLRXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112524 SCANS=10090 58.8279 2588.0 92.370422 2963.0 105.033272 16636.0 110.323792 2784.0 117.181877 2763.0 118.647476 3632.0 136.200043 2508.0 180.080536 11282.0 212.205414 4532.0 274.063751 34534.0 277.90918 2991.0 377.106384 11443.0 388.971344 2887.0 393.099396 4628.0 421.095154 216324.0 462.122467 4586.0 496.139557 4821.0 514.153198 939098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112525 PEPMASS=492.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={1-[(4-fluorophenyl)methyl]-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)}-N- benzamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1 INCHI=InChI=1S/C30H22FN3O3/c31-22-17-15-20(16-18-22)19-34-25-14-8-7-13-24(25)26(29(36)32-23-11-5-2-6-12-23)27(30(34)37)33-28(35)21-9-3-1-4-10-21/h1-18H,19H2,(H,32,36)(H,33,35) INCHIAUX=LCFQUJGFDLRXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112525 SCANS=10091 53.03912 2596.0 80.181252 2411.0 95.049683 2798.0 105.03347 137748.0 109.044777 59923.0 118.639374 3156.0 180.080338 3416.0 207.593063 14916.0 219.501358 3160.0 303.221283 3310.0 355.124908 2812.0 399.113495 371266.0 492.1698 10422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112526 PEPMASS=981.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={1-[(4-fluorophenyl)methyl]-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)}-N- benzamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1 INCHI=InChI=1S/C30H22FN3O3/c31-22-17-15-20(16-18-22)19-34-25-14-8-7-13-24(25)26(29(36)32-23-11-5-2-6-12-23)27(30(34)37)33-28(35)21-9-3-1-4-10-21/h1-18H,19H2,(H,32,36)(H,33,35) INCHIAUX=LCFQUJGFDLRXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112526 SCANS=10092 82.405579 3883.0 92.383278 4808.0 105.233994 4036.0 125.608437 4245.0 129.953735 4490.0 131.037445 17949.0 240.083115 149828.0 263.338715 4391.0 265.079376 16573.0 280.794556 4195.0 326.115723 4197.0 343.125854 8780.0 371.120636 54924.0 453.60498 5382.0 490.157928 556990.0 622.530212 4179.0 910.123047 4182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112527 PEPMASS=457.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[11.5.2.1<1,8>.0<2,7>.0<12, 21>.0<16,19>]henicosa-2,4,6-trien-11-yloxy)acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4C(=O)C(=O)C(CC41)C1C(OCC(=O)O)CC(=O)N2C13 INCHI=InChI=1S/C23H24N2O8/c1-31-13-6-11-12(7-14(13)32-2)25-17(26)8-15(33-9-18(27)28)19-10-5-16-23(11,21(19)25)3-4-24(16)22(30)20(10)29/h6-7,10,15-16,19,21H,3-5,8-9H2,1-2H3,(H,27,28) INCHIAUX=XJFDJPYPGIYKFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112527 SCANS=10093 66.622391 3818.0 67.054573 44139.0 68.049713 9381.0 73.96727 4427.0 79.054283 4415.0 82.409142 4033.0 92.294769 3828.0 92.39032 5162.0 95.048866 4931.0 96.037514 5666.0 96.044296 114218.0 98.059898 53183.0 104.185997 4563.0 105.06929 7094.0 107.048897 9507.0 110.059723 8139.0 111.757698 3483.0 132.044266 5081.0 136.232239 4241.0 148.457901 3610.0 166.085968 19521.0 173.08429 5821.0 177.077972 8191.0 190.084854 7438.0 192.064819 16317.0 192.101242 15338.0 199.682068 4145.0 204.101486 239998.0 204.485336 4140.0 206.079117 4056.0 207.075348 9009.0 211.098923 25269.0 215.093842 16010.0 216.101471 16265.0 218.081512 8042.0 226.08725 4647.0 227.094574 6453.0 228.101318 15835.0 230.0811 5384.0 230.115845 6626.0 231.111267 14880.0 232.095032 4767.0 237.111511 4053.0 238.085495 19599.0 239.093613 7185.0 240.10022 47718.0 242.078781 4746.0 242.087067 4797.0 242.117035 65512.0 243.088333 6665.0 250.085999 5915.0 251.092178 7530.0 252.10199 27286.0 253.106674 5032.0 254.116058 9310.0 255.08844 18650.0 255.124695 7121.0 256.095032 27523.0 258.110809 29435.0 259.107117 951651.0 261.086517 6458.0 264.098938 15001.0 265.10788 6880.0 266.115356 15867.0 267.088135 32814.0 267.117218 4133.0 268.096588 128855.0 268.128265 11000.0 269.10376 7611.0 270.111755 2191048.0 271.119171 5370.0 277.108643 9439.0 278.116119 6537.0 279.12442 34005.0 280.095459 53715.0 280.12674 5822.0 281.102173 28582.0 282.111725 225601.0 282.145569 14200.0 283.119049 225452.0 284.128632 36303.0 285.123322 21112.0 293.101074 8201.0 294.110565 18807.0 295.118958 20247.0 296.127594 52351.0 297.135101 26025.0 308.090118 57710.0 308.127533 67668.0 309.124512 5442.0 310.106903 17358.0 310.143219 160916.0 311.138763 70190.0 312.11087 5663.0 322.129883 21154.0 324.12149 8373.0 325.116119 27064.0 325.154205 147185.0 335.137817 26258.0 336.122986 5169.0 338.125763 25150.0 339.131561 6305.0 353.148712 2761531.0 363.132202 14193.0 366.115417 6551.0 372.678497 5471.0 381.143433 409047.0 383.157867 16985.0 399.153015 8764.0 411.153412 137943.0 429.164398 50227.0 439.148895 280385.0 442.13623 19143.0 454.645813 8047.0 457.159332 10548415.0 459.697723 5811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112528 PEPMASS=479.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[11.5.2.1<1,8>.0<2,7>.0<12, 21>.0<16,19>]henicosa-2,4,6-trien-11-yloxy)acetic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4C(=O)C(=O)C(CC41)C1C(OCC(=O)O)CC(=O)N2C13 INCHI=InChI=1S/C23H24N2O8/c1-31-13-6-11-12(7-14(13)32-2)25-17(26)8-15(33-9-18(27)28)19-10-5-16-23(11,21(19)25)3-4-24(16)22(30)20(10)29/h6-7,10,15-16,19,21H,3-5,8-9H2,1-2H3,(H,27,28) INCHIAUX=XJFDJPYPGIYKFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112528 SCANS=10094 66.752983 3816.0 68.97039 3180.0 74.848137 3324.0 92.39122 3608.0 104.305481 4508.0 158.001511 3817.0 210.359055 5139.0 242.612442 3571.0 403.126678 15798.0 421.135925 77439.0 435.117249 19585.0 463.109711 108055.0 463.180328 6390.0 464.117188 26739.0 479.141541 8724171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112529 PEPMASS=455.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[11.5.2.1<1,8>.0<2,7>.0<12, 21>.0<16,19>]henicosa-2,4,6-trien-11-yloxy)acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4C(=O)C(=O)C(CC41)C1C(OCC(=O)O)CC(=O)N2C13 INCHI=InChI=1S/C23H24N2O8/c1-31-13-6-11-12(7-14(13)32-2)25-17(26)8-15(33-9-18(27)28)19-10-5-16-23(11,21(19)25)3-4-24(16)22(30)20(10)29/h6-7,10,15-16,19,21H,3-5,8-9H2,1-2H3,(H,27,28) INCHIAUX=XJFDJPYPGIYKFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112529 SCANS=10095 54.39727 2553.0 75.008476 444961.0 82.844727 2379.0 113.768021 3077.0 130.198288 2792.0 136.247177 2910.0 158.017212 2603.0 200.22197 2725.0 211.295944 4880.0 457.628448 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112530 PEPMASS=911.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[11.5.2.1<1,8>.0<2,7>.0<12, 21>.0<16,19>]henicosa-2,4,6-trien-11-yloxy)acetic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4C(=O)C(=O)C(CC41)C1C(OCC(=O)O)CC(=O)N2C13 INCHI=InChI=1S/C23H24N2O8/c1-31-13-6-11-12(7-14(13)32-2)25-17(26)8-15(33-9-18(27)28)19-10-5-16-23(11,21(19)25)3-4-24(16)22(30)20(10)29/h6-7,10,15-16,19,21H,3-5,8-9H2,1-2H3,(H,27,28) INCHIAUX=XJFDJPYPGIYKFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112530 SCANS=10096 73.958237 4851.0 74.822113 3672.0 75.008461 857846.0 75.960327 3873.0 82.407082 4023.0 83.428452 3840.0 92.00222 3462.0 106.375092 6025.0 126.1894 3605.0 185.409805 4241.0 212.046295 5244.0 379.132782 6278.0 391.06073 4247.0 423.19693 4613.0 455.147247 50508.0 531.164185 30759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112531 PEPMASS=382.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-butoxyphenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylene]isoxazol-5-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=Cc2ccc(OCC)cc2O)cc1 INCHI=InChI=1S/C22H23NO5/c1-3-5-12-27-17-9-6-15(7-10-17)21-19(22(25)28-23-21)13-16-8-11-18(26-4-2)14-20(16)24/h6-11,13-14,24H,3-5,12H2,1-2H3/b19-13- INCHIAUX=YFNWQJFEZDDBTK-UYRXBGFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112531 SCANS=10097 57.070499 5409.0 65.039032 4497.0 66.740311 2472.0 73.951057 2594.0 114.074432 2636.0 121.028358 795399.0 123.7742 2630.0 177.090866 2125836.0 197.000961 2823.0 308.08905 3995.0 364.15097 10084.0 376.666565 3262.0 382.164154 26252.0 382.279999 23472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112532 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-butoxyphenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylene]isoxazol-5-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=Cc2ccc(OCC)cc2O)cc1 INCHI=InChI=1S/C22H23NO5/c1-3-5-12-27-17-9-6-15(7-10-17)21-19(22(25)28-23-21)13-16-8-11-18(26-4-2)14-20(16)24/h6-11,13-14,24H,3-5,12H2,1-2H3/b19-13- INCHIAUX=YFNWQJFEZDDBTK-UYRXBGFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112532 SCANS=10098 60.539619 2768.0 72.997337 2496.0 151.482574 2460.0 185.405746 3064.0 225.28656 2701.0 299.608551 2530.0 315.571716 2723.0 404.14624 2721340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112533 PEPMASS=692.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-{N-[4-(phenyldiazenyl)phenyl]carbamoyl} pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(N=Nc6ccccc6)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C44H57N3O4/c1-28(48)51-36-19-20-42(6)35(39(36,2)3)18-21-44(8)37(42)34(49)26-32-33-27-41(5,23-22-40(33,4)24-25-43(32,44)7)38(50)45-29-14-16-31(17-15-29)47-46-30-12-10-9-11-13-30/h9-17,26,33,35-37H,18-25,27H2,1-8H3,(H,45,50)/b47-46+ INCHIAUX=FVLNZPLZBXQIAL-CPHIHMHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112533 SCANS=10099 53.03912 38065.0 55.05489 6937.0 58.660858 3265.0 62.387989 3121.0 66.737907 3966.0 67.054787 6263.0 69.070221 14856.0 75.375778 3269.0 80.94809 16786.0 81.070152 72747.0 82.39444 4196.0 83.049362 18364.0 83.085953 6776.0 85.102348 5228.0 85.982536 3879.0 90.976768 25190.0 91.054199 6675.0 92.370041 5679.0 93.069832 35619.0 95.049347 21706.0 95.085587 109727.0 97.065376 6102.0 105.044594 17282.0 105.069946 36094.0 107.085693 66910.0 109.064743 7386.0 109.101143 43185.0 119.085548 87496.0 121.101128 77164.0 123.081039 7328.0 123.116547 33784.0 131.085754 5861.0 133.101227 72294.0 135.080414 8655.0 135.116714 86012.0 136.197571 4717.0 137.132309 16425.0 145.101151 24612.0 147.080688 6647.0 147.116745 55592.0 149.09613 39532.0 149.132355 25034.0 157.101135 17651.0 158.963867 8049.0 159.117157 26256.0 160.703812 4365.0 161.096375 22408.0 161.132385 38990.0 163.112076 5542.0 163.147766 6270.0 171.116684 20195.0 175.111862 21592.0 175.148102 118537.0 177.163773 23479.0 185.132736 5005.0 187.148422 18177.0 189.130447 12809.0 189.163589 261738.0 191.179108 30442.0 197.132416 4830.0 198.102188 113940.0 198.121674 5472.0 199.086578 7732.0 199.148102 39237.0 201.164429 14331.0 203.143509 6050.0 204.993912 3892.0 211.147247 4826.0 213.162979 4655.0 215.142853 8237.0 215.179749 8775.0 216.92247 26058.0 217.158447 104829.0 224.082443 4699.0 226.952072 17513.0 235.169724 8775.0 241.19545 4334.0 253.196213 17209.0 255.176331 4734.0 255.206726 4450.0 271.205383 30911.0 277.177551 9689.0 285.220551 6280.0 294.938141 4579.0 320.177887 4377.0 334.335571 4445.0 348.206665 4590.0 352.898315 14488.0 389.322205 16039.0 389.70813 4230.0 407.329163 29777.0 414.255035 29186.0 420.885254 21926.0 467.351166 26472.0 488.872437 15749.0 496.290253 5341.0 548.388306 3813.0 556.861389 7531.0 632.416809 30651.0 692.441772 3278197.0 718.917419 4035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112534 PEPMASS=690.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-{N-[4-(phenyldiazenyl)phenyl]carbamoyl} pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(N=Nc6ccccc6)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C44H57N3O4/c1-28(48)51-36-19-20-42(6)35(39(36,2)3)18-21-44(8)37(42)34(49)26-32-33-27-41(5,23-22-40(33,4)24-25-43(32,44)7)38(50)45-29-14-16-31(17-15-29)47-46-30-12-10-9-11-13-30/h9-17,26,33,35-37H,18-25,27H2,1-8H3,(H,45,50)/b47-46+ INCHIAUX=FVLNZPLZBXQIAL-CPHIHMHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112534 SCANS=10100 53.436749 3191.0 89.92057 3211.0 95.320381 3173.0 128.731888 3092.0 161.995239 3410.0 196.087891 692923.0 212.181717 3125.0 223.075745 13219.0 268.787811 3887.0 364.847351 3734.0 465.338318 15336.0 488.458374 3661.0 563.999695 3269.0 630.408875 17818.0 690.429138 2292040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112535 PEPMASS=714.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-{N-[4-(phenyldiazenyl)phenyl]carbamoyl} pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(N=Nc6ccccc6)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C44H57N3O4/c1-28(48)51-36-19-20-42(6)35(39(36,2)3)18-21-44(8)37(42)34(49)26-32-33-27-41(5,23-22-40(33,4)24-25-43(32,44)7)38(50)45-29-14-16-31(17-15-29)47-46-30-12-10-9-11-13-30/h9-17,26,33,35-37H,18-25,27H2,1-8H3,(H,45,50)/b47-46+ INCHIAUX=FVLNZPLZBXQIAL-CPHIHMHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112535 SCANS=10101 55.150822 3607.0 66.734627 3851.0 82.976028 3871.0 83.010689 8005.0 92.36853 4893.0 95.085403 7919.0 98.514931 3497.0 104.267822 3838.0 107.085503 5616.0 121.101379 7743.0 135.116699 5885.0 175.148285 5149.0 185.375687 3990.0 189.164413 4927.0 249.388992 3819.0 331.207977 3966.0 654.40271 155378.0 669.370605 4235.0 709.509705 6314.0 714.423889 5041222.0 719.393494 5215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112536 PEPMASS=554.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H30BrNO6/c1-4-35-23-15-19(12-20(29)27(23)32)25-24(28(33)36-11-10-34-3)16(2)30-21-13-18(14-22(31)26(21)25)17-8-6-5-7-9-17/h5-9,12,15,18,25,30,32H,4,10-11,13-14H2,1-3H3 INCHIAUX=RKNJSWMVVBCSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112536 SCANS=10102 68.997726 14268.0 78.918571 2483169.0 82.392616 4599.0 104.278778 4568.0 136.202393 4177.0 139.263931 3366.0 148.04007 3832.0 173.589615 4218.0 181.038651 3535.0 185.931946 978500.0 186.939667 577126.0 188.0354 6026.0 201.926804 19628.0 208.097229 32117.0 211.331406 5162.0 214.971161 284496.0 218.097412 21212.0 220.076126 27276.0 222.09407 6395.0 224.072159 4424.0 225.079971 7997.0 234.092331 50603.0 236.107712 83945.0 238.049179 4415.0 238.087708 27906.0 238.67984 3945.0 247.085526 6525.0 250.087051 27018.0 260.092224 43868.0 262.086914 24839.0 262.122955 6254.0 264.066742 18492.0 279.091553 25821.0 280.09967 6617.0 294.153351 4733.0 311.080322 6234.0 319.213348 4082.0 323.115967 67582.0 338.139862 631109.0 341.106781 27393.0 342.113556 7109.0 369.101044 40028.0 370.01944 4744.0 370.107635 5590.0 420.023621 18986.0 422.039978 37339.0 434.003815 27624.0 448.020569 5194.0 449.027527 6885.0 450.03363 6922.0 478.066681 52301.0 510.053986 7799.0 525.074219 7997.0 550.70575 5914.0 550.78656 4564.0 554.11908 7733036.0 557.485718 4310.0 557.562683 6083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112537 PEPMASS=556.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H30BrNO6/c1-4-35-23-15-19(12-20(29)27(23)32)25-24(28(33)36-11-10-34-3)16(2)30-21-13-18(14-22(31)26(21)25)17-8-6-5-7-9-17/h5-9,12,15,18,25,30,32H,4,10-11,13-14H2,1-3H3 INCHIAUX=RKNJSWMVVBCSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112537 SCANS=10103 114.61132 3553.0 118.635147 3470.0 176.070236 7003.0 178.049973 72694.0 204.065521 44856.0 264.100891 43368.0 282.112244 1676619.0 296.128204 23572.0 305.847168 3893.0 338.539154 4837.0 340.154022 4985356.0 341.777283 4393.0 371.115662 4757.0 372.122284 22447.0 384.160034 4579.0 400.153381 24405.0 422.037689 6367.0 434.038269 14414.0 436.019653 4037.0 451.041077 34142.0 452.049896 16284.0 480.080139 784040.0 556.132202 275952.0 697.0495 3836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112538 PEPMASS=578.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H30BrNO6/c1-4-35-23-15-19(12-20(29)27(23)32)25-24(28(33)36-11-10-34-3)16(2)30-21-13-18(14-22(31)26(21)25)17-8-6-5-7-9-17/h5-9,12,15,18,25,30,32H,4,10-11,13-14H2,1-3H3 INCHIAUX=RKNJSWMVVBCSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112538 SCANS=10104 53.867611 4226.0 54.930382 3666.0 71.847771 3277.0 75.38092 3313.0 80.543556 3255.0 82.388329 4423.0 95.015671 3885.0 96.945137 3568.0 131.526184 3441.0 136.192444 3393.0 165.806595 3648.0 179.266083 4389.0 209.414612 4495.0 209.434448 5678.0 310.230225 3400.0 482.08075 4672.0 513.96521 3954.0 549.075195 3399.0 552.472595 3721.0 574.517334 4856.0 578.114563 5407624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112539 PEPMASS=600.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H30BrNO6/c1-4-35-23-15-19(12-20(29)27(23)32)25-24(28(33)36-11-10-34-3)16(2)30-21-13-18(14-22(31)26(21)25)17-8-6-5-7-9-17/h5-9,12,15,18,25,30,32H,4,10-11,13-14H2,1-3H3 INCHIAUX=RKNJSWMVVBCSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112539 SCANS=10105 78.918777 19005.0 89.087593 2481.0 90.390213 2796.0 100.967293 2459.0 104.290909 3339.0 157.977066 3779.0 185.932419 5849.0 189.855927 2688.0 191.946686 3043.0 338.138458 3550.0 512.752991 3787.0 547.35144 2822.0 554.11853 114682.0 581.143066 3566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112540 PEPMASS=410.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chlorophenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DYYXYCYEWPMGMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112540 SCANS=10106 73.961693 3165.0 104.297493 3802.0 107.628059 2460.0 118.66687 2884.0 125.77475 3267.0 126.011703 85735.0 126.021446 3703.0 128.050674 112190.0 131.037506 5074.0 142.065659 11087.0 142.279617 2516.0 144.045685 3864.0 155.049896 2540.0 156.045639 15710.0 157.053329 83880.0 158.024887 17184.0 172.040665 15489.0 174.055969 12649.0 176.035187 6163.0 184.04039 161736.0 184.101837 2857.0 185.048737 4354.0 201.102554 5679.0 213.139496 16440.0 215.119446 15540.0 225.102875 4012.0 229.110489 5606.0 229.13472 91013.0 231.114792 3478.0 234.925232 3073.0 243.113876 139107.0 257.129608 150787.0 259.108948 53428.0 283.108917 103369.0 305.987 4702.0 311.057098 2930.0 326.165405 3028.0 410.127777 1625698.0 509.668762 3785.0 609.078308 2971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112541 PEPMASS=412.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chlorophenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DYYXYCYEWPMGMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112541 SCANS=10107 51.004841 2359.0 55.49754 2414.0 86.096542 16698.0 95.217918 2248.0 100.075974 15346.0 130.064331 3006.0 157.051651 3069.0 158.059219 6146.0 158.0961 19955.0 184.099304 24635.0 186.055481 12321.0 213.138062 4560.0 216.090118 9891.0 227.083572 3050.0 229.133347 14263.0 245.128296 88872.0 257.128174 366924.0 285.123138 1045435.0 298.153778 12202.0 412.114349 4712.0 420.23996 3117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112542 PEPMASS=434.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chlorophenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DYYXYCYEWPMGMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112542 SCANS=10108 54.01141 3037.0 55.448509 2860.0 55.980888 3127.0 59.307659 3122.0 92.374863 3194.0 95.617126 3017.0 152.926849 3422.0 154.80957 3722.0 199.600677 3596.0 215.426483 3907.0 220.63591 3643.0 257.125732 3788.0 334.047455 5822.0 363.050507 40713.0 416.111816 20641.0 431.795349 13837.0 434.123749 10141123.0 436.471405 12756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112543 PEPMASS=456.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chlorophenyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DYYXYCYEWPMGMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112543 SCANS=10109 50.84024 2231.0 57.484482 2376.0 82.405746 2628.0 116.023247 2375.0 118.66713 3000.0 184.039597 4087.0 243.115387 3035.0 314.221405 2353.0 410.12677 44699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112544 PEPMASS=408.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H19Cl2NO4/c1-3-26-20(25)18-12(2)23(16-8-7-13(24)11-14(16)18)9-10-27-17-6-4-5-15(21)19(17)22/h4-8,11,24H,3,9-10H2,1-2H3 INCHIAUX=PBGXFDRLZUDMGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112544 SCANS=10110 63.59164 3061.0 65.641159 3350.0 66.754417 3737.0 73.964783 3962.0 84.387543 3571.0 104.303398 3350.0 125.014977 4941.0 129.069672 5802.0 131.072861 36667.0 132.080963 4647.0 133.052139 39742.0 135.453781 4316.0 145.052139 6275.0 145.08902 3516.0 146.059753 21146.0 146.083618 7532.0 146.096375 156724.0 147.067795 117519.0 147.080093 5638.0 148.075592 28655.0 154.018188 19525.0 156.080139 13349.0 158.978012 4625.0 159.067398 31908.0 159.103546 4185.0 160.075638 667629.0 172.075394 28221.0 173.04715 280419.0 173.083374 272408.0 174.056274 28728.0 174.091263 650160.0 174.127533 18642.0 175.09906 252797.0 176.070389 16024.0 176.106812 15258.0 186.054276 32988.0 186.970856 13768.0 187.099335 23893.0 188.106873 66064.0 188.986588 52117.0 200.070572 134056.0 201.078323 346163.0 202.122696 121146.0 203.130478 38821.0 204.065369 39881.0 208.052277 7047.0 218.080627 73661.0 230.168762 4167.0 232.097076 4000.0 245.031189 3565.0 246.112244 41548.0 248.10614 3950.0 259.070831 3816.0 283.07608 13824.0 301.085236 5851.0 306.432037 3580.0 318.044983 5559.0 329.116394 7056.0 334.0401 5263.0 335.04715 212557.0 336.054779 475192.0 362.034027 2735508.0 364.085815 241299.0 379.038055 15685.0 380.044495 220780.0 390.067108 4584.0 408.075836 4934043.0 410.220062 5656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112545 PEPMASS=452.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H19Cl2NO4/c1-3-26-20(25)18-12(2)23(16-8-7-13(24)11-14(16)18)9-10-27-17-6-4-5-15(21)19(17)22/h4-8,11,24H,3,9-10H2,1-2H3 INCHIAUX=PBGXFDRLZUDMGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112545 SCANS=10111 66.750214 2628.0 66.762398 2122.0 74.929337 2719.0 81.806519 2259.0 92.40287 2490.0 208.243652 12123.0 208.265259 4522.0 451.986969 5321.0 715.250427 3056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112546 PEPMASS=442.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VTCFMCIYWFRGOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112546 SCANS=10112 51.928539 2636.0 59.563122 2468.0 73.973801 2765.0 77.503769 2458.0 79.056519 2613.0 112.871101 2320.0 126.011452 14770.0 130.065933 6061.0 132.044724 4001.0 136.248505 3061.0 142.066986 2386.0 144.045059 12780.0 150.473541 2687.0 158.047623 5711.0 158.061035 12896.0 160.039688 5362.0 161.796768 2708.0 172.551575 2599.0 176.071762 5855.0 177.943207 2615.0 184.040497 15589.0 197.106415 2868.0 199.123199 59251.0 201.103699 2740.0 202.050751 10223.0 211.214432 3249.0 213.102615 28041.0 215.119781 4436.0 229.098129 19241.0 243.114288 13560.0 245.094391 3360.0 269.092255 11821.0 279.03183 13351.0 311.057404 26437.0 396.111633 542077.0 442.084747 37736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112547 PEPMASS=396.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VTCFMCIYWFRGOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112547 SCANS=10113 50.287609 2767.0 53.30109 2910.0 54.8004 3375.0 56.856689 3391.0 59.013168 19848.0 59.202351 2901.0 78.989937 2850.0 88.724167 3361.0 92.050133 21168.0 92.393852 3755.0 98.024399 16276.0 100.076843 6700.0 113.836197 3077.0 115.054688 14924.0 116.050453 42419.0 118.671913 3885.0 126.011459 256046.0 128.050476 178725.0 130.066101 257727.0 131.03746 5417.0 132.045898 33014.0 142.030045 5983.0 142.066116 22711.0 143.061172 13119.0 144.0327 6943.0 144.04538 198692.0 144.081665 15585.0 146.061157 5487.0 150.899826 3010.0 156.045715 6704.0 156.069046 62137.0 157.05365 4720.0 157.076782 25902.0 158.048019 162441.0 158.061035 286855.0 160.040283 197291.0 160.075455 4771.0 168.021988 6673.0 172.04039 26972.0 174.05629 15117.0 176.071472 155348.0 183.092392 15785.0 184.040298 189848.0 186.055878 5530.0 191.946289 4756.0 195.092529 4097.0 197.108215 81881.0 199.123978 608963.0 200.109116 3968.0 201.103317 178498.0 202.029266 3989.0 202.034027 3238.0 202.050613 134833.0 213.103363 426278.0 215.118835 90149.0 225.102905 7917.0 227.082672 4143.0 228.030472 6528.0 228.088409 4118.0 229.098068 446611.0 231.113586 18190.0 243.1138 178884.0 245.092896 163873.0 269.092987 244561.0 275.104004 184628.0 287.104431 13344.0 311.059326 784037.0 315.823151 3221.0 331.983276 20341.0 338.107819 4774.0 338.44455 3796.0 355.046295 10816.0 396.112 4721525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112548 PEPMASS=398.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VTCFMCIYWFRGOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112548 SCANS=10114 70.065582 5348.0 81.215179 2897.0 101.818863 3012.0 115.473061 3240.0 118.660873 3379.0 122.582169 3799.0 130.065063 71407.0 130.074966 4723.0 132.544022 2819.0 134.598221 3083.0 136.214828 2864.0 144.044632 13466.0 146.060059 70658.0 146.072266 5178.0 158.060043 115901.0 173.070984 3802.0 181.112152 3190.0 186.055161 14756.0 201.066147 13473.0 215.117874 18576.0 219.021667 6950.0 220.02359 3790.0 231.112488 128863.0 241.218796 3129.0 243.112579 1049062.0 263.010742 59110.0 271.107361 3465759.0 284.139191 41422.0 299.99234 3903.0 365.993713 45262.0 398.019012 126742.0 398.080658 6605.0 398.137482 3553.0 398.248566 3601.0 469.114227 3348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112549 PEPMASS=442.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]a cetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H19ClFN3O4/c23-17-11-14(5-6-18(17)24)25-20(28)13-27-19-4-2-1-3-15(19)16(12-21(27)29)22(30)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,28) INCHIAUX=UQHVBCOWKLDEIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112549 SCANS=10115 86.061127 17571.0 128.050873 12675.0 130.066116 2952.0 144.002548 17482.0 144.045761 3838.0 156.044846 2817.0 157.052887 6076.0 158.061142 14673.0 172.040405 4121.0 174.054504 2894.0 184.040314 45655.0 185.047684 2867.0 186.206924 2456.0 190.286285 2372.0 198.459778 2429.0 202.051971 3808.0 257.093597 26926.0 271.107666 30264.0 273.089264 4172.0 297.088898 26258.0 442.097809 386891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112550 PEPMASS=444.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]a cetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H19ClFN3O4/c23-17-11-14(5-6-18(17)24)25-20(28)13-27-19-4-2-1-3-15(19)16(12-21(27)29)22(30)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,28) INCHIAUX=UQHVBCOWKLDEIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112550 SCANS=10116 70.029137 5044.0 75.07 2631.0 79.393143 2955.0 88.830681 2603.0 98.05938 2680.0 100.075722 46295.0 114.054893 41346.0 130.065933 3599.0 147.232925 3191.0 156.043945 5935.0 156.080124 3770.0 158.061142 3950.0 186.055008 45163.0 227.11734 16600.0 243.113647 3167.0 259.10733 158591.0 271.1073 756808.0 299.102142 2301308.0 312.133881 28099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112551 PEPMASS=488.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]a cetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H19ClFN3O4/c23-17-11-14(5-6-18(17)24)25-20(28)13-27-19-4-2-1-3-15(19)16(12-21(27)29)22(30)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,28) INCHIAUX=UQHVBCOWKLDEIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112551 SCANS=10117 55.421299 2114.0 65.27002 2249.0 80.91655 8493.0 86.061302 3227.0 94.176407 2382.0 128.050476 2895.0 136.228012 3130.0 142.066666 11228.0 142.570297 2397.0 144.045624 5497.0 152.893265 2853.0 153.582596 2177.0 156.082397 5752.0 158.061478 11997.0 165.836441 2537.0 171.960022 3640.0 184.040344 11498.0 186.056488 5566.0 193.728378 2375.0 208.48764 8620.0 238.713943 2550.0 257.092163 5530.0 271.109894 9829.0 297.088318 4918.0 315.100189 3123.0 380.357971 2663.0 442.098236 116089.0 488.065552 175183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112552 PEPMASS=466.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]a cetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H19ClFN3O4/c23-17-11-14(5-6-18(17)24)25-20(28)13-27-19-4-2-1-3-15(19)16(12-21(27)29)22(30)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,28) INCHIAUX=UQHVBCOWKLDEIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112552 SCANS=10118 66.743401 5803.0 69.033813 245420.0 70.065224 6007.0 74.767273 11958.0 82.400597 4364.0 83.055107 9832.0 83.060493 194039.0 83.845871 4816.0 84.068169 63483.0 85.07621 73501.0 86.083893 10974.0 87.091614 11629.0 92.37645 6661.0 97.075844 49118.0 99.091377 23799.0 106.66935 5256.0 136.217514 5524.0 138.010101 115040.0 139.001831 9604.0 139.013626 66333.0 140.007355 1343550.0 140.991653 32392.0 145.06459 24366.0 158.018936 7179.0 161.059586 9577.0 173.060593 19701.0 175.075256 47760.0 181.034241 7396.0 206.036545 1255343.0 207.039948 1406156.0 207.258667 21907.0 208.033401 21105412.0 208.813141 22949.0 210.047958 64940.0 216.100464 41801.0 230.117203 20602.0 249.06015 82975.0 257.127625 216350.0 258.134369 31280.0 259.143585 3015542.0 260.146698 203446.0 261.149597 177365.0 268.088867 41066.0 271.144409 37225.0 293.110992 10046.0 327.169525 23093.0 352.09137 10395.0 380.087219 103412.0 463.573608 21463.0 466.170715 20584956.0 468.788666 24027.0 780.967346 6079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112553 PEPMASS=415.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(Z)-3-difluoroboranyloxy-1,3-bis(2,4-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=C(OB(F)F)c2ccc(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C19H19BF2O6/c1-24-12-5-7-14(17(9-12)26-3)16(23)11-19(28-20(21)22)15-8-6-13(25-2)10-18(15)27-4/h5-11H,1-4H3/b19-11- INCHIAUX=OEYBTGKWGCJRSE-ODLFYWEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112553 SCANS=10119 63.587551 3223.0 72.937553 3713.0 90.665878 3315.0 113.963623 15075.0 119.085419 49927.0 181.047577 4163.0 214.01384 3926.0 236.041595 5700.0 373.125092 256451.0 376.627747 4641.0 392.155151 24846.0 400.088776 34910.0 412.939514 4500.0 415.113098 12217155.0 433.123505 79901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112554 PEPMASS=431.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(Z)-3-difluoroboranyloxy-1,3-bis(2,4-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=C(OB(F)F)c2ccc(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C19H19BF2O6/c1-24-12-5-7-14(17(9-12)26-3)16(23)11-19(28-20(21)22)15-8-6-13(25-2)10-18(15)27-4/h5-11H,1-4H3/b19-11- INCHIAUX=OEYBTGKWGCJRSE-ODLFYWEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112554 SCANS=10120 78.710007 2910.0 98.984253 30972.0 182.249405 2451.0 208.953583 13714.0 210.949646 4659.0 226.950958 2897.0 244.936066 2778.0 318.922394 5904.0 320.918549 13432.0 337.542816 2853.0 372.12796 3362.0 431.087097 857370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112555 PEPMASS=433.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-tri hydropyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O INCHI=InChI=1S/C21H21ClN2O6/c1-12-17(20(26)30-9-8-29-14-6-4-3-5-7-14)18(24-21(27)23-12)13-10-15(22)19(25)16(11-13)28-2/h3-7,10-11,18,25H,8-9H2,1-2H3,(H2,23,24,27) INCHIAUX=KCGJPQIGKYTZQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112555 SCANS=10121 53.03891 5006.0 61.040009 98104.0 67.018143 6756.0 68.414917 4218.0 82.399918 3890.0 84.044533 364028.0 88.039307 50015.0 90.235313 5470.0 91.05442 40496.0 93.069962 116713.0 94.028687 9098.0 94.799461 4499.0 96.007713 9367.0 103.054298 35281.0 110.023308 8321.0 111.043892 149082.0 115.054077 32481.0 116.061798 7805.0 121.064659 292984.0 121.074638 11139.0 136.204727 4413.0 137.034378 506754.0 143.048798 21762.0 144.056549 36329.0 150.994461 5911.0 155.044785 409518.0 165.010071 7606.0 167.996994 8307.0 172.051315 23717.0 175.038803 6427.0 177.010193 59117.0 178.988968 128210.0 179.024994 38735.0 181.060211 100398.0 181.076843 6993.0 183.020645 60354.0 184.999374 17550.0 186.031403 112927.0 188.069763 6869.0 189.078125 54096.0 191.997543 23786.0 192.01973 33888.0 194.013138 18679.0 206.012482 42659.0 206.080292 70398.0 207.020126 63307.0 209.03624 215155.0 210.031616 20233.0 211.015228 898568.0 212.010361 563454.0 215.055878 5616.0 216.065201 9322.0 217.00473 17517.0 217.072617 9151.0 217.999664 26348.0 219.991898 179002.0 220.015762 43251.0 222.111664 23159.0 224.046875 766738.0 231.075363 10816.0 233.042587 7418.0 235.015076 12321639.0 237.019348 27698.0 245.994431 88647.0 248.127075 53406.0 252.04158 1394651.0 253.027206 9710.0 259.070953 19086.0 264.016724 10610.0 264.045258 6894.0 275.101929 3407190.0 278.019989 131337.0 279.041077 583056.0 281.043945 9283.0 295.047302 5196971.0 296.067596 226963.0 303.044739 5670.0 307.074493 8929.0 329.05481 7339.0 333.069702 26320.0 333.572754 5624.0 339.073242 920258.0 346.082611 60650.0 361.348602 4870.0 373.082611 96469.0 389.369873 4835.0 389.668427 4492.0 390.109161 354068.0 418.011261 8372.0 433.11499 3070180.0 433.603577 9516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112556 PEPMASS=431.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-tri hydropyrimidine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O INCHI=InChI=1S/C21H21ClN2O6/c1-12-17(20(26)30-9-8-29-14-6-4-3-5-7-14)18(24-21(27)23-12)13-10-15(22)19(25)16(11-13)28-2/h3-7,10-11,18,25H,8-9H2,1-2H3,(H2,23,24,27) INCHIAUX=KCGJPQIGKYTZQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112556 SCANS=10122 60.550949 3340.0 61.357059 3489.0 65.380447 3280.0 82.029411 32109.0 92.388153 3331.0 93.034416 1652418.0 93.360573 3232.0 109.040771 15533.0 111.605408 3839.0 118.658073 4373.0 127.203751 3483.0 143.51413 3348.0 153.030899 4367.0 168.993256 6211.0 174.35347 3478.0 183.055359 3458.0 184.01738 18802.0 185.001068 8427.0 187.017136 7824.0 188.035339 18819.0 193.977051 7964.0 207.023041 5070.0 208.016724 5136.0 208.51799 14606.0 209.001175 61253.0 209.024994 17329.0 211.016953 7933.0 213.030655 3800.0 222.032837 14820.0 222.602448 3731.0 224.047989 40604.0 236.01384 4387.0 238.004547 36464.0 250.026077 4718.0 253.027725 18931.0 262.028076 14238.0 264.387634 4341.0 273.087677 4776.0 277.003723 7085.0 278.014496 18173.0 279.030029 6479.0 293.032928 39655.0 294.053864 19817.0 322.035492 14036.0 337.05957 282549.0 356.06955 356897.0 357.997253 4899.0 358.048218 186256.0 372.064362 1283903.0 373.071686 90321.0 388.095917 5719334.0 431.101471 3101794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112557 PEPMASS=515.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rottlerin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O INCHI=InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ INCHIAUX=DEZFNHCVIZBHBI-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112557 SCANS=10123 74.661133 3230.0 92.386276 3050.0 96.435654 2637.0 104.297348 3571.0 112.536278 2865.0 133.897263 2785.0 137.060944 4985.0 153.624451 2471.0 181.050781 148311.0 193.031616 5843.0 193.050598 130523.0 219.513123 2507.0 279.522217 2849.0 321.113068 168255.0 333.113342 70725.0 515.171509 335731.0 871.554321 2887.0 897.862122 3110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112558 PEPMASS=517.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rottlerin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O INCHI=InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ INCHIAUX=DEZFNHCVIZBHBI-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112558 SCANS=10124 59.16766 2773.0 60.530281 3284.0 71.472633 2823.0 81.069313 2938.0 81.611237 3444.0 97.521698 2999.0 104.272217 3549.0 109.201569 2985.0 115.827766 3329.0 118.647636 3075.0 121.804901 2673.0 135.080307 30178.0 163.07663 5250.0 177.019867 3195.0 177.054474 29330.0 189.01799 41112.0 189.054703 21462.0 195.065094 117912.0 203.032654 3471.0 207.028809 17256.0 213.054276 13928.0 215.032639 27128.0 215.181381 3806.0 216.0383 17173.0 219.065033 336091.0 221.045715 5422.0 222.049194 4305.0 231.064865 604341.0 232.069839 6371.0 237.075027 14007.0 249.075424 168145.0 281.115509 6472.0 293.116364 14106.0 307.095703 13609.0 308.097565 25229.0 310.386475 3371.0 319.094666 13585.0 320.098175 21940.0 322.120239 6358.0 323.127106 676519.0 334.119324 21572.0 335.127106 1540848.0 336.128357 29785.0 469.891785 3994.0 502.157013 6595.0 517.183105 160510.0 517.368286 15264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112559 PEPMASS=604.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-[N-(2-hydroxyphenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacycl o[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5O)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO5/c1-23(40)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)41/h9-12,21,25,29-31,41H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=SJQHYONQODYEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112559 SCANS=10125 51.101261 3374.0 51.562531 3538.0 55.054798 7817.0 67.054489 16763.0 68.781197 3672.0 69.0336 5906.0 69.070152 23827.0 79.054466 7857.0 81.070152 171595.0 82.394638 3847.0 83.049431 35766.0 83.085663 24121.0 91.054382 5301.0 93.069977 42880.0 95.049133 15607.0 95.085648 234074.0 97.06472 27313.0 97.100922 26022.0 105.069908 84558.0 107.085457 113450.0 109.064308 7223.0 109.101227 100105.0 110.059967 41249.0 111.080269 7268.0 115.091263 4319.0 119.085533 201306.0 120.145271 3593.0 121.064598 8259.0 121.101151 144785.0 123.080322 16059.0 123.116699 70209.0 125.095757 6737.0 131.085373 15080.0 133.101135 141488.0 135.080383 24539.0 135.11676 148266.0 136.039261 7261.0 137.096542 6603.0 137.132126 39053.0 139.111618 16187.0 143.086075 5110.0 145.100677 29750.0 147.080139 18240.0 147.116821 116460.0 149.096024 80640.0 149.132492 59375.0 157.100693 28660.0 159.082703 3695.0 159.116745 55661.0 161.0961 50001.0 161.132355 98559.0 163.111557 24904.0 163.147888 21877.0 164.804306 3794.0 171.116867 35047.0 173.132523 108771.0 175.112 38237.0 175.148056 435020.0 177.127579 7750.0 177.163803 76689.0 185.132217 9002.0 187.111649 4708.0 187.147736 41757.0 189.126144 30384.0 189.163635 1407920.0 191.143829 6611.0 191.179413 91042.0 197.131516 8154.0 199.148071 118333.0 201.126938 14721.0 201.163086 38424.0 203.142334 15113.0 203.178497 5570.0 211.148254 8627.0 213.163971 17982.0 215.143448 38262.0 215.179504 26964.0 217.158554 464864.0 219.17366 16111.0 227.179291 21696.0 229.157623 7026.0 229.195496 7969.0 231.174805 22300.0 232.132523 7321.0 233.189148 33273.0 235.168869 79311.0 239.18132 4555.0 241.195053 8055.0 243.173645 5582.0 243.210739 8335.0 245.19043 21100.0 253.195724 35084.0 255.174133 4382.0 255.208557 5339.0 257.189697 18141.0 259.208008 6951.0 260.163635 5445.0 263.164368 4974.0 267.210144 17547.0 269.190613 5126.0 271.205414 110155.0 277.179657 51653.0 283.2052 22561.0 283.238617 4322.0 285.222076 16288.0 287.230774 4055.0 297.217834 4783.0 301.714966 4833.0 307.241241 4429.0 311.236328 8498.0 325.252411 4061.0 326.210602 75108.0 327.263824 4144.0 328.228668 6144.0 335.622467 3977.0 354.205597 14638.0 387.288361 4614.0 389.319458 44401.0 407.330109 192983.0 408.253479 7770.0 411.288483 24110.0 425.338562 4088.0 449.339691 16849.0 467.351379 577911.0 526.368896 6545.0 544.376648 25290.0 604.399231 5861440.0 622.409973 15363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112560 PEPMASS=602.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="17-[N-(2-hydroxyphenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacycl o[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5O)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO5/c1-23(40)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)41/h9-12,21,25,29-31,41H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=SJQHYONQODYEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112560 SCANS=10126 52.504269 3184.0 59.013439 13449.0 82.399582 4163.0 90.679893 3933.0 104.283043 3164.0 107.038147 4391.0 108.04557 483474.0 111.868469 4542.0 118.030159 32887.0 134.025085 33028.0 172.076447 15462.0 303.539093 3163.0 329.187653 3711.0 384.672607 3393.0 524.351929 7605.0 542.364563 46036.0 584.373962 28732.0 602.386108 4373976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112561 PEPMASS=626.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-[N-(2-hydroxyphenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacycl o[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5O)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO5/c1-23(40)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)41/h9-12,21,25,29-31,41H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=SJQHYONQODYEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112561 SCANS=10127 50.277809 3006.0 53.244839 3013.0 74.396881 3226.0 77.209007 3614.0 92.368561 3608.0 102.288406 3149.0 108.30043 3303.0 118.950867 3074.0 155.267929 3632.0 184.893677 3049.0 189.16394 4020.0 217.317535 3829.0 239.759995 3342.0 240.992111 3154.0 283.262878 53762.0 283.294983 4351.0 327.27066 3388.0 386.431244 3993.0 390.480682 3265.0 407.330902 5197.0 548.360229 4409.0 566.359924 147274.0 611.354736 5146.0 626.381165 3230165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112562 PEPMASS=648.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="17-[N-(2-hydroxyphenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacycl o[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5O)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO5/c1-23(40)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)41/h9-12,21,25,29-31,41H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=SJQHYONQODYEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112562 SCANS=10128 55.010021 2850.0 61.95071 2736.0 72.385468 3168.0 82.398193 3893.0 92.376419 4376.0 104.953751 5261.0 108.045433 23074.0 108.156433 2905.0 112.985909 3932.0 118.648193 3297.0 168.710983 3475.0 241.533997 3729.0 308.915863 3559.0 602.386047 373279.0 608.86792 3194.0 648.394165 3353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112563 PEPMASS=426.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)14-13(10-4-3-5-11(20)15(10)21)17-16(28-18(14)22)12(24)6-9(7-23)27-17/h3-6,8,13,23H,7,22H2,1-2H3 INCHIAUX=NYIHORJUBZLXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112563 SCANS=10129 51.063179 2875.0 60.53627 3865.0 67.01796 15178.0 73.950073 3799.0 124.015266 7054.0 124.34713 3198.0 171.858475 3267.0 172.95639 14857.0 198.972809 3554.0 208.991592 4548.0 209.985931 4301.0 213.312637 3508.0 237.980972 4105.0 238.034515 15021.0 239.014206 3433.0 240.980728 12924.0 253.988617 15600.0 263.01004 1136290.0 264.018127 106621.0 265.026215 82035.0 280.974426 4613.0 286.026245 5153.0 291.992615 5409.0 294.010406 5988.0 294.992065 38891.0 298.986755 129298.0 299.994598 125473.0 302.02005 36824.0 313.015167 4217.0 319.986359 16561.0 322.003143 28070.0 322.986908 5055.0 330.015625 170998.0 331.024597 5567.0 335.982819 7336.0 336.988373 13853.0 337.999542 7397.0 338.981537 71189.0 340.012909 182675.0 347.982422 12302.0 348.026794 15612.0 364.984619 92509.0 365.992218 1064627.0 366.977081 13885.0 381.029053 20498.0 382.994873 125673.0 384.00293 318704.0 390.071564 5148.0 426.049622 2605529.0 441.806122 3516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112564 PEPMASS=424.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)14-13(10-4-3-5-11(20)15(10)21)17-16(28-18(14)22)12(24)6-9(7-23)27-17/h3-6,8,13,23H,7,22H2,1-2H3 INCHIAUX=NYIHORJUBZLXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112564 SCANS=10130 50.607349 2441.0 52.102558 2140.0 65.998291 122524.0 66.002289 4661.0 66.669693 2037.0 68.568489 2513.0 82.401772 2488.0 82.588913 2696.0 84.99057 3866.0 88.125191 2531.0 89.740143 2670.0 92.383453 3027.0 113.196533 2322.0 118.659683 2589.0 126.056137 508755.0 141.019638 59820.0 201.840836 2501.0 208.288101 2657.0 296.027039 2906.0 351.679749 2624.0 363.979675 4604.0 406.023773 2734.0 424.039551 31001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112565 PEPMASS=448.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)14-13(10-4-3-5-11(20)15(10)21)17-16(28-18(14)22)12(24)6-9(7-23)27-17/h3-6,8,13,23H,7,22H2,1-2H3 INCHIAUX=NYIHORJUBZLXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112565 SCANS=10131 51.408409 2402.0 56.687721 2172.0 63.57888 2455.0 71.752319 2412.0 71.911873 2734.0 73.946373 3156.0 85.563477 2397.0 99.614677 2291.0 104.271317 2599.0 113.448601 2554.0 136.192444 2402.0 188.470551 2362.0 203.14032 2802.0 303.534454 2955.0 332.294434 2526.0 387.973602 30558.0 448.031586 222257.0 466.043671 9276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112566 PEPMASS=319.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-6-chlorochroman-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3cc(Cl)ccc3O2)cc1OC INCHI=InChI=1S/C17H15ClO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-8,16H,9H2,1-2H3 INCHIAUX=VWGNKHPAHTYIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112566 SCANS=10132 55.36721 3019.0 62.668671 3152.0 75.488159 2855.0 92.371513 3323.0 98.999786 17211.0 103.054268 4052.0 105.069527 6054.0 107.712753 3151.0 110.327797 3009.0 124.052238 25044.0 125.015587 17391.0 126.994728 17447.0 129.010193 49713.0 130.062576 2854.0 133.064774 7320.0 135.440384 3953.0 137.059753 47772.0 138.067703 4747.0 139.075531 38020.0 141.009811 36759.0 145.005157 3361.0 148.052155 15638.0 150.067993 12366.0 151.075562 51756.0 152.079117 16125.0 153.010162 21829.0 154.989471 2049074.0 160.051376 12459.0 161.060043 7643.0 163.075333 118719.0 165.054428 17472.0 165.091064 78219.0 167.069336 5597.0 169.291687 2768.0 173.000336 17222.0 176.04689 31233.0 181.005081 443689.0 191.070251 772716.0 211.598175 4173.0 217.04303 5758.0 235.075562 13928.0 238.09848 28230.0 240.078918 3475.0 241.085709 4670.0 242.04892 19426.0 245.035126 11850.0 251.070602 7839.0 255.02095 4685.0 255.101166 47098.0 257.036072 6258.0 258.043854 15126.0 265.086121 4277.0 266.09314 30488.0 268.074036 4932.0 269.043091 4052.0 269.080444 39080.0 270.043427 50842.0 273.066711 24242.0 275.05014 3614.0 277.062531 18317.0 283.096283 87318.0 284.103943 58392.0 286.03775 17575.0 287.046265 7188.0 289.026855 5496.0 291.078735 13272.0 301.062103 157614.0 303.042084 4208.0 304.049561 44838.0 318.085754 13972.0 319.072723 5380644.0 319.221832 172716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112567 PEPMASS=319.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-6-chlorochroman-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3cc(Cl)ccc3O2)cc1OC INCHI=InChI=1S/C17H15ClO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-8,16H,9H2,1-2H3 INCHIAUX=VWGNKHPAHTYIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112567 SCANS=10133 58.682259 2846.0 73.945862 3872.0 82.389511 4067.0 91.099792 2570.0 98.999397 11672.0 105.069817 4508.0 124.052063 20631.0 125.015297 5637.0 126.994537 15449.0 129.010025 32559.0 133.06456 5706.0 135.044586 3357.0 137.059341 36324.0 138.067093 4232.0 139.075562 27613.0 141.009964 33254.0 148.052155 14211.0 150.068054 6914.0 150.965714 3594.0 151.075211 57582.0 152.078384 30872.0 153.009949 17333.0 154.989304 1509133.0 157.949142 3187.0 160.051498 4438.0 161.05983 6681.0 163.075241 87905.0 164.083298 3870.0 165.054733 10996.0 165.090729 59714.0 167.068741 4688.0 173.000061 13240.0 176.046616 25098.0 176.060883 2895.0 181.004944 304570.0 191.070053 609710.0 195.080261 4477.0 217.041016 4043.0 223.074387 5702.0 235.075485 7197.0 238.098526 18145.0 239.026688 4187.0 241.086349 5024.0 242.048599 14896.0 245.036652 3983.0 251.07193 6493.0 253.085449 4826.0 255.020523 5905.0 255.100433 31751.0 258.043213 16575.0 265.085205 6243.0 266.093628 18146.0 269.034393 6894.0 269.080048 32503.0 270.043945 45216.0 272.854156 5488.0 273.068359 14458.0 277.063019 16143.0 283.095825 79350.0 284.103973 57650.0 286.038971 12731.0 287.047943 4239.0 288.051422 12374.0 289.0271 4749.0 291.078644 4097.0 301.06189 106613.0 304.049835 34395.0 318.061066 11451.0 319.072632 4065545.0 319.218689 56960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112568 PEPMASS=374.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{3-[(2-indol-3-ylethyl)amino]-1,4-dioxo-2-naphthyl}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1=C(NCCc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O INCHI=InChI=1S/C22H19N3O3/c1-13(26)25-20-19(21(27)16-7-2-3-8-17(16)22(20)28)23-11-10-14-12-24-18-9-5-4-6-15(14)18/h2-9,12,23-24H,10-11H2,1H3,(H,25,26) INCHIAUX=UVDHGPXSMUJCFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112568 SCANS=10134 50.531281 3033.0 64.493683 3236.0 66.15554 3338.0 71.048973 3173.0 82.391243 3284.0 86.279228 3143.0 115.054237 5982.0 117.069893 49493.0 130.064987 16895.0 136.146439 4028.0 143.073303 28247.0 143.632965 4974.0 144.080643 9322393.0 144.530212 10509.0 157.960022 4773.0 201.066086 55894.0 213.067368 4742.0 227.080887 12855.0 243.075485 57895.0 286.085297 46191.0 287.080261 4874.0 302.104401 41513.0 314.128601 18856.0 315.11142 88347.0 321.203369 3433.0 351.543884 3211.0 356.136749 34934.0 357.122406 7064.0 374.148895 511268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112569 PEPMASS=396.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{3-[(2-indol-3-ylethyl)amino]-1,4-dioxo-2-naphthyl}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1=C(NCCc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O INCHI=InChI=1S/C22H19N3O3/c1-13(26)25-20-19(21(27)16-7-2-3-8-17(16)22(20)28)23-11-10-14-12-24-18-9-5-4-6-15(14)18/h2-9,12,23-24H,10-11H2,1H3,(H,25,26) INCHIAUX=UVDHGPXSMUJCFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112569 SCANS=10135 66.735703 3827.0 73.945381 3817.0 73.949837 3300.0 75.326912 3596.0 82.026527 4031.0 82.389183 3783.0 130.065674 3050.0 143.682892 3527.0 144.080902 3373.0 152.046677 5810.0 239.055634 15012.0 240.063232 26479.0 249.061966 4910.0 267.075012 6359.0 337.093781 79650.0 378.120056 27819.0 394.107758 16480.0 395.122192 5708.0 396.131012 10479514.0 398.171417 15456.0 437.160706 7357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112570 PEPMASS=372.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{3-[(2-indol-3-ylethyl)amino]-1,4-dioxo-2-naphthyl}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1=C(NCCc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O INCHI=InChI=1S/C22H19N3O3/c1-13(26)25-20-19(21(27)16-7-2-3-8-17(16)22(20)28)23-11-10-14-12-24-18-9-5-4-6-15(14)18/h2-9,12,23-24H,10-11H2,1H3,(H,25,26) INCHIAUX=UVDHGPXSMUJCFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112570 SCANS=10136 55.167549 2518.0 58.02932 17821.0 65.282463 2606.0 116.050598 49773.0 142.066116 339789.0 159.044556 4865.0 172.040176 34845.0 173.048584 28832.0 174.055252 5708.0 184.039978 12089.0 185.047928 21804.0 186.056198 202061.0 187.05127 774280.0 196.039307 4582.0 199.050995 65397.0 200.058914 101155.0 201.066956 398538.0 211.050995 19467.0 213.066727 16521.0 214.050491 3992.0 215.058868 398462.0 216.066254 54219.0 225.066772 6632.0 229.061661 137573.0 230.070877 5026.0 235.926376 26424.0 235.949997 2920.0 242.06958 25158.0 243.077377 759443.0 255.077164 14104.0 313.09845 18634.0 330.124786 577559.0 372.135345 1099817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112571 PEPMASS=418.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{3-[(2-indol-3-ylethyl)amino]-1,4-dioxo-2-naphthyl}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1=C(NCCc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O INCHI=InChI=1S/C22H19N3O3/c1-13(26)25-20-19(21(27)16-7-2-3-8-17(16)22(20)28)23-11-10-14-12-24-18-9-5-4-6-15(14)18/h2-9,12,23-24H,10-11H2,1H3,(H,25,26) INCHIAUX=UVDHGPXSMUJCFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112571 SCANS=10137 66.894623 2402.0 92.733208 2543.0 136.211182 2486.0 172.954697 2572.0 187.051117 10740.0 201.065598 3442.0 202.869629 2416.0 215.058487 2606.0 243.076706 5386.0 257.047943 2527.0 259.557587 2440.0 372.135101 43158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112572 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-14-8-10-15(11-9-14)24-17(27)12-29-21-25-18-19(22-13-23-20(18)28)26(21)16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ASBUALZVILJXPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112572 SCANS=10138 51.03368 3271.0 82.391151 4066.0 91.839607 2817.0 122.468964 3088.0 184.717911 3521.0 198.065781 35743.0 199.073868 23124.0 208.503922 7379.0 216.023346 31461.0 224.067444 3529.0 230.037903 427465.0 243.032944 117527.0 248.04776 37199.0 257.048645 1577006.0 285.043427 5725338.0 388.123291 18908.0 406.031555 16487.0 406.132202 577097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112573 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-14-8-10-15(11-9-14)24-17(27)12-29-21-25-18-19(22-13-23-20(18)28)26(21)16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ASBUALZVILJXPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112573 SCANS=10139 57.975262 4439.0 59.870621 2724.0 65.014137 15494.0 65.998009 13387.0 66.744011 2887.0 68.013962 3955.0 74.274193 2941.0 81.642212 2803.0 82.401207 3797.0 84.266449 2665.0 92.025177 36114.0 109.010223 2945.0 141.045761 220121.0 158.061218 23287.0 159.254959 2847.0 168.055893 3046.0 173.564926 2599.0 183.04393 4256.0 184.051376 11066.0 192.04866 64036.0 209.216766 5488.0 211.062469 1020572.0 222.055878 3045.0 227.056824 4882.0 241.01796 21557.0 242.026672 303484.0 243.034393 110400.0 255.035248 17884.0 257.05014 55652.0 283.029022 46654.0 330.135925 51099.0 404.118591 1135838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112574 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-14-8-10-15(11-9-14)24-17(27)12-29-21-25-18-19(22-13-23-20(18)28)26(21)16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ASBUALZVILJXPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112574 SCANS=10140 57.389462 2892.0 81.783623 2892.0 92.367989 4022.0 104.265083 2845.0 131.211731 2520.0 132.914337 2863.0 216.044449 3258.0 235.05835 18922.0 265.014709 37538.0 266.02301 62956.0 275.05365 5836.0 279.031494 5072.0 282.074982 2838.0 301.569977 3339.0 307.024841 35245.0 327.645294 3056.0 425.837219 3201.0 428.11441 3156672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112575 PEPMASS=281.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Benzyloxygramine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-16(15)9-6-10-17(18)21-13-14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3 INCHIAUX=SUZMCIRGERDWMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112575 SCANS=10141 63.069778 2304.0 86.164047 2385.0 91.054283 384207.0 108.044189 4877.0 118.628319 2641.0 150.059433 2403.0 158.059509 3846.0 182.862823 2569.0 208.111755 25956.0 218.097137 3582.0 234.951309 75645.0 236.106628 876353.0 252.960754 3618.0 257.967041 137292.0 280.980927 4606.0 281.134766 18399.0 281.164001 21694.0 299.062439 4683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112576 PEPMASS=279.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Benzyloxygramine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-16(15)9-6-10-17(18)21-13-14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3 INCHIAUX=SUZMCIRGERDWMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112576 SCANS=10142 50.728111 2555.0 57.014999 2314.0 58.29631 2084.0 60.537552 2422.0 61.46386 2361.0 83.064468 2734.0 118.657112 2699.0 120.96151 2391.0 145.053421 3163.0 148.956268 2313.0 188.095383 3106.0 214.926453 16615.0 221.084457 26532.0 232.684235 2417.0 232.92543 13006.0 234.092331 55124.0 235.099808 42573.0 236.107468 54868.0 249.079742 3037.0 252.1026 11896.0 267.089966 166997.0 279.150146 1952909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112577 PEPMASS=325.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Benzyloxygramine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-16(15)9-6-10-17(18)21-13-14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3 INCHIAUX=SUZMCIRGERDWMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112577 SCANS=10143 51.256691 2154.0 73.212563 2314.0 85.795036 2091.0 86.444794 2496.0 92.378464 2216.0 98.863487 2370.0 104.289307 2695.0 107.241707 2077.0 135.687775 2934.0 136.210571 2392.0 189.626129 2787.0 210.905182 4373.0 235.103531 2134.0 236.622437 2440.0 238.901337 12162.0 256.910492 51949.0 257.137878 3195.0 267.091492 17766.0 279.150177 263444.0 290.551819 2036.0 306.834595 2145.0 324.89679 2549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112578 PEPMASS=175.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methyltryptamine Hydrochloride CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(CCN)cc2c1 INCHI=InChI=1S/C11H14N2/c1-8-2-3-11-9(6-8)7-10(13-11)4-5-12/h2-3,6-7,13H,4-5,12H2,1H3 INCHIAUX=HBGAZBODFMZBOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112578 SCANS=10144 54.57893 2838.0 55.934879 3689.0 61.01099 4015.0 62.018909 3736.0 63.387032 2564.0 65.42202 2470.0 70.065308 3226.0 72.937263 3148.0 79.021172 2821.0 88.021713 11708.0 98.984016 3669.0 100.812531 2579.0 104.268951 3361.0 115.054672 4184.0 130.031921 16651.0 130.065475 2923.0 131.085388 27309.0 141.04071 2658.0 141.068634 4413.0 143.072861 137491.0 146.09642 22117.0 156.081787 3643.0 157.088974 6780.0 157.585022 3620.0 157.951767 5513.0 158.096283 8236001.0 174.984589 14228.0 175.121353 24160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112579 PEPMASS=273.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Podocarpic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCCC2(C)c3cc(O)ccc3CCC12 INCHI=InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1 INCHIAUX=VJILEYKNALCDDV-OIISXLGYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112579 SCANS=10145 56.11359 2341.0 69.986794 2356.0 73.964561 2422.0 77.65522 2232.0 92.391258 2311.0 104.301132 2874.0 135.356949 2762.0 155.679382 2633.0 157.993958 2707.0 192.663177 2339.0 210.107544 5600.0 257.641113 2503.0 267.008514 2538.0 273.149536 1508180.0 275.448547 2346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112580 PEPMASS=273.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Podocarpic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCCC2(C)c3cc(O)ccc3CCC12 INCHI=InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1 INCHIAUX=VJILEYKNALCDDV-OIISXLGYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112580 SCANS=10146 54.496651 2791.0 57.08252 2496.0 64.257591 2418.0 73.950348 3190.0 82.399132 2767.0 92.378098 2740.0 93.6819 2299.0 94.056503 2508.0 105.118263 2831.0 136.2061 3012.0 158.950821 4019.0 162.306961 2633.0 204.956223 5724.0 209.312866 9904.0 228.893753 4000.0 273.150055 3969390.0 287.137299 2452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112581 PEPMASS=319.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Podocarpic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCCC2(C)c3cc(O)ccc3CCC12 INCHI=InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1 INCHIAUX=VJILEYKNALCDDV-OIISXLGYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112581 SCANS=10147 66.754547 2711.0 79.623512 2006.0 80.158829 2289.0 101.003738 2627.0 207.83342 8745.0 324.86795 2325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112582 PEPMASS=115.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Oxopentanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C(=O)O INCHI=InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=KDVFRMMRZOCFLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112582 SCANS=10148 59.505112 54075.0 71.013512 90949.0 71.89119 46502.0 82.393501 57231.0 87.045387 114431.0 92.371063 54082.0 98.135727 45814.0 100.814438 49219.0 103.557907 48627.0 114.934433 99135.0 115.040123 1552213.0 124.816109 49953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112583 PEPMASS=115.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Oxopentanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C(=O)O INCHI=InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=KDVFRMMRZOCFLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112583 SCANS=10149 54.88562 6272.0 68.995369 13918.0 71.013268 6813.0 72.283867 5717.0 87.045227 7226.0 92.38533 7735.0 114.934097 37009.0 115.040298 93966.0 220.651932 7207.0 231.339188 5851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112584 PEPMASS=413.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-4-propyl-1,3,6-trihydropyrim idine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1=C(C(=O)OCC)C(c2cc(Br)c(O)c(OC)c2)NC(O)=N1 INCHI=InChI=1S/C17H21BrN2O5/c1-4-6-11-13(16(22)25-5-2)14(20-17(23)19-11)9-7-10(18)15(21)12(8-9)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=ACXYAIZBAYFXGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112584 SCANS=10150 60.238621 2884.0 70.065453 26254.0 74.790894 2896.0 82.402702 3407.0 92.38665 3413.0 94.065063 26207.0 102.35965 3408.0 110.060211 3561.0 112.075821 7169.0 120.044189 6021.0 122.059631 13715.0 124.051483 7198.0 136.219299 3531.0 142.077835 5012.0 147.054916 5357.0 160.581665 3708.0 165.065826 61418.0 168.056503 18708.0 169.064713 6799.0 176.046692 114848.0 182.072388 12993.0 183.076553 78978.0 185.05928 31371.0 187.075058 31546.0 187.091263 3804.0 196.05162 27197.0 197.058716 5726.0 199.074371 7259.0 200.083084 104120.0 201.090744 15764.0 202.100555 111481.0 210.067505 4042.0 211.107529 235692.0 212.959641 3756.0 213.05455 72898.0 214.969849 17556.0 215.10672 39597.0 216.101761 5334.0 217.109314 37034.0 222.938675 13242.0 227.069901 7459.0 228.077988 216093.0 228.949387 6645.0 229.98024 35934.0 230.081345 27448.0 230.130234 84324.0 230.964615 21513.0 238.969635 13209.0 243.088226 14501.0 244.099106 3453.0 245.079605 5739.0 245.104752 14760.0 246.088806 6557.0 246.974884 23774.0 248.990738 5331.0 254.964752 313014.0 255.959854 14435.0 258.996338 21995.0 259.098755 12290.0 263.976379 4469.0 264.983978 27424.0 265.993439 23271.0 266.964661 331287.0 271.082916 3844.0 273.962219 14545.0 274.119568 68238.0 274.969208 22264.0 279.001404 101967.0 280.008759 49595.0 281.018341 25109.0 281.975739 15500.0 282.960419 24693.0 288.985565 71130.0 291.969818 24099.0 292.981659 4220.0 295.019867 5373.0 296.027771 152860.0 306.995941 1173235.0 309.000153 16149.0 310.990723 289118.0 321.008606 4280.0 322.00708 6140.0 324.022522 778869.0 325.007782 12779.0 329.001404 33615.0 350.001495 74060.0 353.037689 433878.0 367.028442 49239.0 370.064392 364016.0 372.654968 3759.0 396.043457 7559.0 413.070038 1894529.0 431.082245 3353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112585 PEPMASS=411.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-4-propyl-1,3,6-trihydropyrim idine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1=C(C(=O)OCC)C(c2cc(Br)c(O)c(OC)c2)NC(O)=N1 INCHI=InChI=1S/C17H21BrN2O5/c1-4-6-11-13(16(22)25-5-2)14(20-17(23)19-11)9-7-10(18)15(21)12(8-9)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=ACXYAIZBAYFXGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112585 SCANS=10151 78.918617 105611.0 80.916206 3858.0 99.762489 2677.0 104.298653 2878.0 110.060463 12738.0 112.985092 3715.0 126.722099 2800.0 141.675507 2589.0 206.897659 12950.0 209.093033 16103.0 274.88623 13927.0 285.832245 3132.0 296.02829 3637.0 309.971771 67749.0 336.024109 75755.0 342.874329 5324.0 349.992188 3849.0 352.019043 332384.0 353.025787 55821.0 368.050415 1155178.0 411.056091 553239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112586 PEPMASS=825.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-4-propyl-1,3,6-trihydropyrim idine-5-carboxylate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1=C(C(=O)OCC)C(c2cc(Br)c(O)c(OC)c2)NC(O)=N1 INCHI=InChI=1S/C17H21BrN2O5/c1-4-6-11-13(16(22)25-5-2)14(20-17(23)19-11)9-7-10(18)15(21)12(8-9)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=ACXYAIZBAYFXGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112586 SCANS=10152 124.051933 4197.0 156.065613 5060.0 158.117401 145897.0 165.066422 30652.0 176.046204 23729.0 183.076294 47300.0 194.464539 4282.0 196.051636 3902.0 200.082993 23783.0 202.099274 64065.0 211.107681 198460.0 213.054703 9461.0 215.106628 21485.0 217.109467 6677.0 228.077667 71475.0 229.981216 185189.0 230.081039 5509.0 230.129883 28406.0 245.104858 5677.0 254.964981 121166.0 255.959808 147536.0 258.995789 8758.0 264.984589 7070.0 265.992188 5560.0 266.964539 172738.0 274.119049 38107.0 274.969482 7496.0 279.002258 34597.0 280.008942 18887.0 281.01593 6171.0 281.97644 15904.0 282.960541 6032.0 288.986511 25782.0 291.973969 4663.0 296.027557 58560.0 306.99588 527480.0 310.990601 104135.0 322.004242 7113.0 324.022583 485071.0 350.002716 30555.0 353.037659 255099.0 367.027893 42184.0 370.064453 102079.0 410.891663 4351.0 413.07019 3231217.0 431.082886 6155.0 454.09668 95618.0 473.128754 15567.0 825.132446 94464.0 1332.587769 4773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112587 PEPMASS=431.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino}phenyl)carbony lamino]acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1-n1cnnn1 INCHI=InChI=1S/C17H16N6O6S/c1-29-15-7-6-13(8-14(15)23-10-19-21-22-23)30(27,28)20-12-4-2-11(3-5-12)17(26)18-9-16(24)25/h2-8,10,20H,9H2,1H3,(H,18,26)(H,24,25) INCHIAUX=RIQJMJMBEBHBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112587 SCANS=10153 51.5709 2657.0 63.962059 12274.0 65.014313 13334.0 65.998329 27135.0 67.50898 3470.0 67.800217 2826.0 70.217842 2866.0 74.024673 11335.0 79.957283 59428.0 87.622597 3034.0 90.035187 12502.0 91.030403 14284.0 93.009621 12126.0 95.013878 7032.0 100.004013 12284.0 106.346153 2931.0 119.025284 76761.0 123.00914 27753.0 129.945679 3145.0 132.033127 38418.0 133.040863 109137.0 134.012451 20913.0 135.020218 374249.0 136.004211 6592.0 136.208313 3849.0 146.048813 3631.0 147.020187 726642.0 147.056458 110163.0 148.028152 43755.0 148.064468 3873.0 149.035843 25936.0 149.072083 11649.0 162.043671 60031.0 163.015289 99314.0 163.051697 19797.0 164.817398 3060.0 168.012604 4095.0 183.056198 21303.0 195.995483 6362.0 197.002853 151358.0 210.011414 4703.0 210.080261 3837.0 211.01857 111034.0 222.067764 6254.0 223.075211 45239.0 226.977661 17963.0 240.077271 4804.0 252.077194 5997.0 253.086731 5350.0 265.074524 3735.0 275.050323 6833.0 279.088287 26467.0 280.096954 141049.0 286.03186 5280.0 287.037231 39130.0 299.038025 12575.0 300.045258 5205.0 302.060791 153506.0 304.075317 4723.0 317.938141 3096.0 319.237671 3144.0 326.048218 5665.0 327.055176 21761.0 328.039673 33373.0 330.052338 3730.0 332.071991 31854.0 341.071503 28777.0 343.051514 64932.0 344.058899 168946.0 345.06601 4450.0 359.082703 158059.0 376.056702 12608.0 388.052368 15389.0 403.072205 532182.0 431.078247 1360453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112588 PEPMASS=433.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino}phenyl)carbony lamino]acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1-n1cnnn1 INCHI=InChI=1S/C17H16N6O6S/c1-29-15-7-6-13(8-14(15)23-10-19-21-22-23)30(27,28)20-12-4-2-11(3-5-12)17(26)18-9-16(24)25/h2-8,10,20H,9H2,1H3,(H,18,26)(H,24,25) INCHIAUX=RIQJMJMBEBHBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112588 SCANS=10154 51.468868 2828.0 51.781929 3293.0 53.039009 6363.0 55.054581 5849.0 56.049992 7249.0 65.039001 19761.0 66.034218 3938.0 66.733948 3370.0 67.018059 7388.0 68.013634 4663.0 68.050034 6391.0 68.997429 7803.0 69.00872 28294.0 69.033699 3631.0 73.499199 3219.0 73.940811 3591.0 78.034439 4985.0 79.018066 3889.0 80.01329 15238.0 82.028717 15993.0 82.386414 3458.0 85.02845 3151.0 90.033997 6255.0 91.041321 3456.0 92.049583 64059.0 93.020912 4985.0 95.012657 6402.0 96.044319 33517.0 102.273003 3116.0 104.268311 3503.0 106.028473 4302.0 108.0317 14461.0 108.044289 6770.0 109.015701 7403.0 109.028572 22754.0 109.039452 4109.0 110.035728 7746.0 110.060364 25851.0 110.067162 3725.0 111.04364 15048.0 118.028549 32356.0 119.024208 21103.0 119.036484 96445.0 119.060226 14417.0 120.04435 976818.0 121.028053 6554.0 122.023811 6213.0 123.007317 6333.0 124.039192 13045.0 135.054596 3741.0 136.026764 108090.0 137.023148 4055.0 147.055008 31527.0 148.062912 29482.0 149.070923 97427.0 150.042282 3545.0 151.049866 19029.0 163.049942 218748.0 165.065704 254060.0 167.981567 3282.0 175.06134 205374.0 177.065384 6734.0 181.990479 114837.0 182.084091 3805.0 195.021988 43477.0 196.14772 4004.0 198.078613 5807.0 211.0168 226759.0 211.086258 3348.0 213.101761 28153.0 224.057098 14428.0 229.027893 29305.0 239.081116 44319.0 240.111557 4092.0 252.078079 3405.0 266.092377 13720.0 303.042999 234838.0 304.075165 12484.0 315.033936 3420.0 321.053284 70386.0 330.053619 1687641.0 348.06424 1083496.0 358.057373 30600.0 376.070404 1492425.0 378.075134 32633.0 387.086456 70471.0 415.080933 280263.0 433.091675 574234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112589 PEPMASS=455.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino}phenyl)carbony lamino]acetic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1-n1cnnn1 INCHI=InChI=1S/C17H16N6O6S/c1-29-15-7-6-13(8-14(15)23-10-19-21-22-23)30(27,28)20-12-4-2-11(3-5-12)17(26)18-9-16(24)25/h2-8,10,20H,9H2,1H3,(H,18,26)(H,24,25) INCHIAUX=RIQJMJMBEBHBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112589 SCANS=10155 53.51926 2653.0 61.89011 3033.0 157.952026 4091.0 171.052567 5090.0 186.040833 3177.0 210.552643 4124.0 254.180634 2728.0 308.38559 2859.0 330.054108 3706.0 352.036591 9367.0 353.429138 2856.0 370.046478 10288.0 390.976654 3039.0 427.067627 57366.0 455.073944 1889330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112590 PEPMASS=863.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino}phenyl)carbony lamino]acetic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1-n1cnnn1 INCHI=InChI=1S/C17H16N6O6S/c1-29-15-7-6-13(8-14(15)23-10-19-21-22-23)30(27,28)20-12-4-2-11(3-5-12)17(26)18-9-16(24)25/h2-8,10,20H,9H2,1H3,(H,18,26)(H,24,25) INCHIAUX=RIQJMJMBEBHBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112590 SCANS=10156 61.375011 3564.0 65.998154 4789.0 79.957153 6452.0 82.398956 3681.0 91.029709 3995.0 119.025093 17428.0 132.033417 5509.0 133.040558 19633.0 134.011581 5279.0 135.020355 81756.0 136.207275 4707.0 136.946609 3655.0 147.020172 194454.0 147.056549 29120.0 148.028183 6895.0 162.043884 4450.0 163.015335 23059.0 181.482086 3804.0 197.002594 36206.0 211.018326 26145.0 223.075546 14688.0 279.087555 5519.0 280.096741 33852.0 287.035217 6829.0 302.061676 24468.0 327.057373 4207.0 328.041351 6264.0 343.0513 16668.0 344.058563 21133.0 359.081665 29301.0 403.072144 93119.0 427.938232 3923.0 431.07843 1159399.0 654.594727 4740.0 751.265991 3669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112591 PEPMASS=430.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylindole-3-c arboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C21H22ClN3O5/c1-3-30-21(27)20-13(2)24(19-8-6-15(26)12-16(19)20)10-4-9-23-18-7-5-14(25(28)29)11-17(18)22/h5-8,11-12,23,26H,3-4,9-10H2,1-2H3 INCHIAUX=PGAXNYGVJCDMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112591 SCANS=10157 57.82312 2667.0 60.2187 2886.0 82.425583 3163.0 92.404663 3687.0 94.817223 2870.0 115.115517 2945.0 118.686409 3240.0 136.251007 3042.0 137.036102 4407.0 145.053299 6043.0 146.06105 95295.0 154.157837 2745.0 155.986023 3257.0 163.050873 5581.0 170.996658 85818.0 172.040375 39428.0 178.927658 2918.0 184.005142 3394.0 188.034607 3532.0 189.042664 4806.0 190.050888 73407.0 197.011749 12929.0 209.876434 12855.0 217.074173 83085.0 218.082153 1088650.0 220.426834 3094.0 345.074799 27387.0 430.117096 2144309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112592 PEPMASS=454.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylindole-3-c arboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C21H22ClN3O5/c1-3-30-21(27)20-13(2)24(19-8-6-15(26)12-16(19)20)10-4-9-23-18-7-5-14(25(28)29)11-17(18)22/h5-8,11-12,23,26H,3-4,9-10H2,1-2H3 INCHIAUX=PGAXNYGVJCDMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112592 SCANS=10158 57.751289 2490.0 64.786049 2416.0 76.101547 3178.0 78.385132 2592.0 79.228737 2966.0 82.419601 2794.0 152.144943 2635.0 177.407227 2811.0 305.501709 3156.0 306.78952 2724.0 370.310852 3435.0 434.058838 2879.0 453.606567 6358.0 454.112366 2732867.0 454.168793 145563.0 456.618073 3740.0 472.12323 3038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112593 PEPMASS=432.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylindole-3-c arboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C21H22ClN3O5/c1-3-30-21(27)20-13(2)24(19-8-6-15(26)12-16(19)20)10-4-9-23-18-7-5-14(25(28)29)11-17(18)22/h5-8,11-12,23,26H,3-4,9-10H2,1-2H3 INCHIAUX=PGAXNYGVJCDMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112593 SCANS=10159 61.46788 2358.0 63.69529 2241.0 86.229202 2466.0 107.08522 5680.0 118.682327 2947.0 119.085487 121786.0 129.054871 3682.0 135.080109 38804.0 149.617462 2691.0 160.075577 96369.0 161.081039 12754.0 162.090805 16925.0 174.039337 2898.0 174.054886 47871.0 185.010925 74532.0 188.070267 75859.0 190.122589 3071.0 210.61525 3205.0 213.042358 20266.0 232.096207 4050.0 233.102646 11964.0 234.110397 43437.0 269.991699 2679.0 281.138397 11143.0 386.089386 911599.0 404.097961 3180.0 415.210602 60088.0 432.129272 37682.0 446.147766 3407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112594 PEPMASS=466.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylindole-3-c arboxylate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C21H22ClN3O5/c1-3-30-21(27)20-13(2)24(19-8-6-15(26)12-16(19)20)10-4-9-23-18-7-5-14(25(28)29)11-17(18)22/h5-8,11-12,23,26H,3-4,9-10H2,1-2H3 INCHIAUX=PGAXNYGVJCDMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112594 SCANS=10160 51.302799 2329.0 60.212589 2203.0 62.16679 2277.0 63.128239 2193.0 67.151367 2431.0 67.56945 2734.0 82.419922 2559.0 111.49942 2598.0 118.687576 2800.0 143.724518 2396.0 155.204605 2700.0 218.081985 65352.0 328.892792 2430.0 413.375793 2842.0 430.117065 184568.0 466.099335 3364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112595 PEPMASS=484.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicergoline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13 INCHI=InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1 INCHIAUX=YSEXMKHXIOCEJA-FVFQAYNVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112595 SCANS=10161 50.384418 3203.0 51.34927 3259.0 71.598846 3068.0 84.990723 3098.0 92.37648 4077.0 100.099533 3948.0 107.101158 4121.0 123.704376 3825.0 144.080566 6409.0 157.963318 3523.0 168.080917 25533.0 170.096756 30316.0 171.975021 5125.0 181.087799 14775.0 182.078018 6978.0 182.096344 202133.0 185.954712 4327.0 193.089462 4319.0 194.09671 29302.0 195.103912 16978.0 196.098526 48772.0 197.106094 4209.0 201.950272 26990.0 205.087662 27781.0 206.095871 32709.0 207.105789 16409.0 208.113403 142616.0 209.105423 6836.0 210.110916 13914.0 210.126877 62531.0 211.122787 238174.0 218.096954 5657.0 219.103607 5492.0 220.112015 164354.0 221.106537 138663.0 222.114319 32986.0 222.127274 20563.0 223.122299 115747.0 234.11351 25232.0 235.122604 117409.0 236.130478 170687.0 237.138184 17773.0 249.138458 131039.0 251.153946 685633.0 252.138687 4273.0 253.13295 7721.0 267.148956 26710.0 268.15683 86507.0 327.035309 6582.0 364.911774 3510.0 411.068604 14862.0 421.053101 8643.0 422.050018 4416.0 436.063751 41613.0 437.072815 336040.0 449.616974 5454.0 450.081482 4824.0 451.09079 6085.0 452.096283 7305549.0 484.122711 741435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112596 PEPMASS=414.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]-3-indol-3-ylpropanoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C20H18ClN3O5/c1-2-29-20(26)18(9-12-11-22-17-6-4-3-5-14(12)17)23-19(25)15-8-7-13(24(27)28)10-16(15)21/h3-8,10-11,18,22H,2,9H2,1H3,(H,23,25) INCHIAUX=AEGMTRFJZYFDRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112596 SCANS=10162 53.847191 2235.0 54.994141 2452.0 74.754257 2610.0 86.016899 2885.0 97.204353 2991.0 98.996101 40645.0 102.549606 2659.0 112.00396 3247.0 116.05072 32946.0 127.028549 3202.0 128.035339 337070.0 136.262482 2964.0 139.972656 2718.0 147.020004 247702.0 155.985825 245433.0 165.030594 13760.0 173.997696 2719.0 177.030853 12334.0 191.009674 14825.0 194.996719 64186.0 199.97496 19654.0 203.009918 273655.0 209.925232 3422.0 219.041183 2914.0 221.020126 9834.0 227.045959 48028.0 238.986465 133342.0 249.051682 446242.0 257.09317 46204.0 285.028381 1108050.0 368.043579 15899.0 393.981476 3270.0 414.085938 363875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112597 PEPMASS=416.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C20H18ClN3O5/c1-2-29-20(26)18(9-12-11-22-17-6-4-3-5-14(12)17)23-19(25)15-8-7-13(24(27)28)10-16(15)21/h3-8,10-11,18,22H,2,9H2,1H3,(H,23,25) INCHIAUX=AEGMTRFJZYFDRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112597 SCANS=10163 54.16571 2591.0 64.842644 2985.0 70.27536 3082.0 78.333122 2731.0 82.404877 3005.0 90.07431 3162.0 92.386803 4066.0 104.297478 3685.0 118.065132 24594.0 125.986397 17271.0 130.065079 583629.0 132.080856 13742.0 142.065369 21637.0 143.072861 11733.0 143.179977 4096.0 144.080719 19508.0 146.06012 25437.0 153.262512 3755.0 153.981796 35522.0 157.076385 3066.0 158.083786 527085.0 160.075439 103712.0 170.059937 130255.0 172.11084 3768.0 174.09111 30499.0 181.699387 3709.0 183.979507 652059.0 188.070282 55538.0 216.101746 255244.0 310.049835 13416.0 324.052216 28427.0 342.063446 1842341.0 352.048096 21560.0 370.05835 785313.0 398.090576 6736.0 416.100159 263674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112598 PEPMASS=460.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]-3-indol-3-ylpropanoate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C20H18ClN3O5/c1-2-29-20(26)18(9-12-11-22-17-6-4-3-5-14(12)17)23-19(25)15-8-7-13(24(27)28)10-16(15)21/h3-8,10-11,18,22H,2,9H2,1H3,(H,23,25) INCHIAUX=AEGMTRFJZYFDRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112598 SCANS=10164 61.096859 2404.0 68.108841 2814.0 77.137611 3047.0 77.972473 2436.0 80.658539 2491.0 86.584351 2842.0 92.400597 4354.0 92.411957 2220.0 96.904503 2324.0 105.416283 2569.0 118.682129 3423.0 128.03511 22468.0 146.061096 3988.0 147.019684 16628.0 155.985703 24848.0 170.996872 22436.0 172.04068 34290.0 189.043579 4771.0 194.995407 3243.0 203.009903 15132.0 207.937195 15172.0 227.046448 3229.0 238.985565 11860.0 247.085449 24489.0 248.092865 274415.0 249.051712 35274.0 257.091095 3130.0 277.64621 2654.0 285.028473 95670.0 355.984192 9856.0 401.136902 4011.0 414.022217 4665.0 414.086121 188052.0 460.128296 577973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112599 PEPMASS=459.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-[(triphenylmethoxy)methyl]-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O INCHI=InChI=1S/C26H28O6/c1-30-25-24(29)23(28)22(27)21(32-25)17-31-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27-29H,17H2,1H3 INCHIAUX=WYAMNJUPQNEGOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112599 SCANS=10165 52.093731 2843.0 70.551247 3313.0 74.739731 2662.0 91.053917 12032.0 92.378082 3615.0 104.285332 3517.0 108.553596 3216.0 118.653511 3842.0 157.968384 3185.0 165.069748 385107.0 165.418472 3341.0 169.004517 3431.0 180.673065 3555.0 215.052505 98215.0 215.086212 17288.0 217.067841 53083.0 228.093262 67993.0 243.116592 2949698.0 280.183014 3235.0 434.741516 3234.0 459.177277 3281973.0 477.185303 7162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112600 PEPMASS=481.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-[(triphenylmethoxy)methyl]-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O INCHI=InChI=1S/C26H28O6/c1-30-25-24(29)23(28)22(27)21(32-25)17-31-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27-29H,17H2,1H3 INCHIAUX=WYAMNJUPQNEGOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112600 SCANS=10166 64.37072 2254.0 77.593246 2315.0 115.307182 2654.0 136.21225 2649.0 214.099609 2212.0 216.564621 2510.0 220.635788 2603.0 480.985535 5181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112601 PEPMASS=437.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-[(triphenylmethoxy)methyl]-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O INCHI=InChI=1S/C26H28O6/c1-30-25-24(29)23(28)22(27)21(32-25)17-31-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27-29H,17H2,1H3 INCHIAUX=WYAMNJUPQNEGOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112601 SCANS=10167 73.951447 4297.0 82.396851 3529.0 148.087173 3150.0 149.229767 3423.0 157.966354 3271.0 161.894211 3410.0 212.107773 3196.0 422.169708 12387.0 437.192841 6782382.0 449.803528 3809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112602 PEPMASS=379.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl}-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1 INCHI=InChI=1S/C23H19ClO3/c1-26-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-27-21-11-9-20(24)10-12-21/h2-15H,16H2,1H3/b13-7+ INCHIAUX=QBWPHRWCSIEVAR-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112602 SCANS=10168 53.039009 5772.0 54.405811 2964.0 55.01833 35607.0 78.534187 3048.0 79.054283 7148.0 82.3955 2915.0 85.03817 2712.0 85.736351 2640.0 86.48999 3186.0 91.054207 52761.0 104.281853 3920.0 105.033432 318756.0 106.919456 3187.0 107.049454 7024.0 113.014969 3786.0 115.054047 30801.0 117.069519 16689.0 119.085068 5155.0 121.064583 4683.0 131.04866 14477.0 141.009979 30512.0 143.048996 4781.0 145.064545 58925.0 147.079971 25900.0 149.059631 4301.0 153.069702 6937.0 161.059113 3656.0 165.070053 34488.0 167.085541 17236.0 173.058807 28492.0 177.069855 4970.0 178.077576 133431.0 179.085464 119770.0 180.093048 20270.0 181.101257 5283.0 190.077988 7219.0 191.068207 4901.0 191.085602 86759.0 192.092987 14089.0 193.100937 69155.0 195.0802 28469.0 195.116028 40823.0 197.096909 12188.0 202.07782 4148.0 203.085724 45450.0 204.093185 3564.0 205.10141 24214.0 206.072281 12337.0 207.0811 6035.0 208.088104 71510.0 209.096115 16813.0 218.072754 6865.0 219.080353 35236.0 220.088058 14142.0 221.095825 576346.0 222.103653 3987.0 223.111343 183762.0 233.095657 104211.0 234.104431 13109.0 236.082214 37249.0 239.106064 60495.0 241.66861 3282.0 251.106323 4815486.0 379.109222 111330.0 379.262573 13072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112603 PEPMASS=401.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl}-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1 INCHI=InChI=1S/C23H19ClO3/c1-26-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-27-21-11-9-20(24)10-12-21/h2-15H,16H2,1H3/b13-7+ INCHIAUX=QBWPHRWCSIEVAR-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112603 SCANS=10169 64.255386 2265.0 67.484283 2402.0 73.957779 2565.0 82.401711 3218.0 104.290001 2565.0 120.823753 2635.0 194.242233 2635.0 245.092407 2961.0 251.106125 9184.0 280.109314 29376.0 306.087006 3495.0 335.103943 4184.0 365.114349 71653.0 401.090881 975879.0 401.173035 40425.0 451.929382 2749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112604 PEPMASS=377.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl}-1-phenylprop-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1 INCHI=InChI=1S/C23H19ClO3/c1-26-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-27-21-11-9-20(24)10-12-21/h2-15H,16H2,1H3/b13-7+ INCHIAUX=QBWPHRWCSIEVAR-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112604 SCANS=10170 52.735828 1976.0 55.24189 2157.0 63.037449 2360.0 64.986809 2137.0 73.956497 2479.0 88.167717 2618.0 88.174316 2730.0 104.953812 17431.0 112.985786 2640.0 118.658257 3045.0 122.272247 2410.0 126.995712 10154.0 143.699402 3120.0 147.263412 2345.0 165.604279 2742.0 197.125809 2547.0 212.002594 2543.0 217.865097 2202.0 240.929672 5725.0 242.98674 4147.0 292.983521 53576.0 309.145691 4460.0 312.991302 3540.0 345.069092 213130.0 356.980499 3622.0 376.983032 31902.0 377.09549 102571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112605 PEPMASS=341.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CAFESTOL ACETATE CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1(O)CC23CCC4c5ccoc5CCC4(C)C2CCC1C3 INCHI=InChI=1S/C22H30O4/c1-14(23)26-13-22(24)12-21-9-5-17-16-7-10-25-18(16)6-8-20(17,2)19(21)4-3-15(22)11-21/h7,10,15,17,19,24H,3-6,8-9,11-13H2,1-2H3/t15-,17-,19+,20-,21?,22+/m1/s1 INCHIAUX=PTGGVIKFNQSFBY-PCEBFAEYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112605 SCANS=10171 55.054611 5796.0 63.136841 2512.0 67.054573 13456.0 69.069893 3066.0 72.56295 2650.0 75.026016 4098.0 76.116173 2786.0 79.054314 15192.0 81.033791 19005.0 81.070137 27766.0 91.054268 59884.0 93.036636 11806.0 93.069969 35096.0 95.048973 22695.0 95.085541 15593.0 99.970093 2776.0 105.069817 186681.0 107.08535 34276.0 109.064667 15700.0 109.101067 11912.0 117.070007 3942.0 118.186203 2892.0 119.085373 89705.0 121.064537 53171.0 121.101189 18991.0 123.080353 3691.0 129.069962 4403.0 131.048889 31257.0 131.085373 15634.0 133.064713 114435.0 133.101105 32959.0 135.080307 34731.0 135.116547 6009.0 143.085403 11829.0 145.064621 17185.0 145.100815 16734.0 147.080475 155011.0 147.116684 685648.0 149.095551 5854.0 155.086075 5611.0 157.064529 11546.0 157.100555 12703.0 159.080292 16913.0 159.116531 5817.0 161.095917 12286.0 161.132965 4399.0 165.127426 16539.0 169.100891 10099.0 171.080048 12597.0 171.116455 12780.0 173.095825 87010.0 173.132538 4645.0 175.111404 5434.0 181.101044 5955.0 183.117172 4768.0 185.09642 19200.0 185.132126 5797.0 187.11171 31115.0 187.148178 18019.0 189.127365 3681.0 195.115646 3579.0 197.131454 9608.0 199.112579 21478.0 199.148239 27591.0 201.126801 13685.0 207.116776 9128.0 207.137375 79013.0 209.132523 4929.0 209.642975 5393.0 211.111038 5891.0 211.148315 3641.0 221.131622 10587.0 225.127258 21998.0 225.163422 4069.0 235.147614 12105.0 237.164429 11753.0 239.142426 20545.0 253.158447 31603.0 253.193222 41192.0 259.168396 22074.0 263.179199 47750.0 281.189423 938678.0 299.197235 5187.0 323.200897 15399.0 323.27594 15902.0 341.210266 931448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112606 PEPMASS=503.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Madecassic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C INCHI=InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 INCHIAUX=PRAUVHZJPXOEIF-AOLYGAPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112606 SCANS=10172 66.659721 3072.0 99.500099 3077.0 136.273163 3181.0 167.979568 2865.0 174.956909 3531.0 296.741211 3781.0 370.816132 3390.0 434.869019 4040.0 437.304474 13704.0 464.698303 3249.0 503.338196 6392554.0 506.299866 4667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112607 PEPMASS=549.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Madecassic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C INCHI=InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 INCHIAUX=PRAUVHZJPXOEIF-AOLYGAPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112607 SCANS=10173 64.45285 2529.0 64.781883 2580.0 73.988533 3013.0 81.101402 2463.0 84.543159 2859.0 115.327972 2599.0 116.658234 2404.0 118.705833 3642.0 158.045837 3569.0 207.994873 19987.0 503.338013 561406.0 549.34314 43391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112608 PEPMASS=487.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Madecassic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C INCHI=InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 INCHIAUX=PRAUVHZJPXOEIF-AOLYGAPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112608 SCANS=10174 55.054661 2718.0 66.760628 2913.0 67.05439 4158.0 69.070419 5461.0 81.069962 38662.0 82.423943 3315.0 83.049217 15325.0 83.085548 4702.0 91.054466 4616.0 92.407333 4234.0 93.070137 21891.0 95.049232 4458.0 95.085617 62191.0 97.06469 6695.0 97.100891 3590.0 105.069847 23208.0 107.085327 61606.0 109.064873 5304.0 109.101021 37172.0 111.080307 18320.0 117.069763 3086.0 119.085388 111419.0 121.06427 3950.0 121.101097 42875.0 123.080261 5107.0 123.116707 13139.0 131.085266 20767.0 133.100937 110740.0 135.080505 15639.0 135.116669 20437.0 139.0755 3586.0 143.085388 14307.0 145.100967 85744.0 147.116577 42330.0 149.096573 10923.0 149.131989 19104.0 151.111359 4319.0 153.090027 3918.0 157.101028 38445.0 159.11673 90558.0 161.095627 20929.0 161.132385 44323.0 163.075378 6950.0 163.111816 4150.0 163.147766 22830.0 171.116684 34400.0 173.132248 95134.0 175.111725 14596.0 175.147766 49345.0 176.708923 3961.0 177.090652 15955.0 177.126389 24425.0 177.163528 35634.0 185.13266 28239.0 187.147873 199221.0 189.126846 11582.0 189.163391 73963.0 191.142685 50323.0 191.178085 25676.0 197.13205 12297.0 199.147888 103929.0 201.163528 82037.0 203.143524 28666.0 203.179184 38215.0 205.123581 3410.0 205.158569 76890.0 205.19426 3997.0 207.17308 3506.0 209.153259 5700.0 211.147888 14534.0 213.163406 30484.0 215.143112 16488.0 215.17897 51589.0 217.158401 136560.0 217.194443 5247.0 219.137558 3681.0 219.174042 12344.0 221.153687 17879.0 223.168457 4549.0 225.163651 5605.0 227.180084 7178.0 229.157776 28736.0 229.19397 3722.0 231.173874 20055.0 233.152771 19241.0 235.1689 220199.0 237.162781 3519.0 239.179047 6242.0 241.195602 5201.0 243.174957 3763.0 247.168777 161500.0 249.184631 11912.0 251.177139 4301.0 253.178879 66364.0 255.168182 11648.0 261.184967 60626.0 269.224213 3729.0 279.210876 5222.0 281.225037 4263.0 309.220001 5795.0 321.256989 14719.0 327.226379 3505.0 367.261322 24394.0 369.277954 7275.0 375.302795 21406.0 387.303711 22680.0 393.315918 49589.0 405.314331 155773.0 421.309143 132070.0 423.325226 78507.0 425.343475 3987.0 433.308655 89969.0 439.319641 99660.0 441.336121 56736.0 451.319611 316203.0 469.330383 150409.0 469.405334 5906.0 487.340759 513837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112609 PEPMASS=527.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Madecassic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C INCHI=InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 INCHIAUX=PRAUVHZJPXOEIF-AOLYGAPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112609 SCANS=10175 50.66787 3646.0 55.30817 3122.0 55.720558 3935.0 56.635311 3272.0 60.651791 3223.0 92.35537 4295.0 92.402817 4044.0 104.318764 5502.0 109.65136 3324.0 118.688812 4413.0 208.681015 5899.0 208.701675 14864.0 268.2164 3631.0 320.800964 3999.0 483.341797 35231.0 524.194153 7716.0 527.333496 10024430.0 530.494568 13483.0 545.344238 50894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112610 PEPMASS=266.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclohexyloxy(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methane, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COC1CCCCC1)CCC2 INCHI=InChI=1S/C17H32NO/c1-18-12-6-5-11-17(18)15(8-7-13-18)14-19-16-9-3-2-4-10-16/h15-17H,2-14H2,1H3/q+1 INCHIAUX=XPFJVBYUWABAFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112610 SCANS=10176 66.738098 2671.0 73.948189 2798.0 92.37056 2759.0 104.27742 2400.0 118.329231 2272.0 119.412949 2847.0 205.930374 2636.0 265.130249 3263.0 266.247498 2535618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112611 PEPMASS=433.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(C)cc(C)cc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-13-5-7-17(8-6-13)28-21-20(22(30)25-12-24-21)27-23(28)31-11-18(29)26-19-15(3)9-14(2)10-16(19)4/h5-10,12H,11H2,1-4H3,(H,26,29)(H,24,25,30) INCHIAUX=NDQHEJHAXOBPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112611 SCANS=10177 84.985611 3490.0 92.365387 3377.0 104.271263 3883.0 169.153519 4143.0 212.082306 7792.0 213.086548 16209.0 214.090775 4242.0 220.551239 3731.0 230.03923 7448.0 231.042343 13358.0 244.053406 114008.0 245.056503 119766.0 257.048004 52746.0 258.052063 65302.0 262.063538 6966.0 263.067566 12729.0 271.064301 675826.0 272.067169 923541.0 273.68985 3824.0 299.059265 2562979.0 300.061981 4196831.0 301.409424 4698.0 334.396057 3947.0 339.418365 3430.0 367.828217 3233.0 373.242645 3248.0 405.858826 4063.0 433.151062 1748131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112612 PEPMASS=434.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(C)cc(C)cc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-13-5-7-17(8-6-13)28-21-20(22(30)25-12-24-21)27-23(28)31-11-18(29)26-19-15(3)9-14(2)10-16(19)4/h5-10,12H,11H2,1-4H3,(H,26,29)(H,24,25,30) INCHIAUX=NDQHEJHAXOBPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112612 SCANS=10178 62.042198 2939.0 82.389427 3380.0 141.003204 3133.0 146.912582 2911.0 155.581757 2954.0 159.103958 5508.0 164.860077 3321.0 189.276367 3213.0 190.224304 2816.0 190.244492 2772.0 212.081833 17159.0 213.089508 3846.0 230.037735 12247.0 244.05336 147006.0 257.048889 66150.0 262.063507 17426.0 271.064362 953751.0 281.137024 3816.0 297.723389 3981.0 299.059296 4024139.0 299.491089 3183.0 300.405548 3904.0 381.630096 3883.0 416.153442 50458.0 434.163879 1111922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112613 PEPMASS=432.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(C)cc(C)cc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-13-5-7-17(8-6-13)28-21-20(22(30)25-12-24-21)27-23(28)31-11-18(29)26-19-15(3)9-14(2)10-16(19)4/h5-10,12H,11H2,1-4H3,(H,26,29)(H,24,25,30) INCHIAUX=NDQHEJHAXOBPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112613 SCANS=10179 65.014023 17606.0 65.998047 17597.0 68.013771 5844.0 72.093163 2834.0 82.398956 3637.0 92.025223 34454.0 92.37735 3734.0 93.009102 3294.0 155.061432 312636.0 157.965164 3222.0 175.721527 2814.0 197.05777 4375.0 198.067047 15612.0 206.06427 100128.0 219.385773 3104.0 225.078217 1780375.0 236.069336 4878.0 236.802124 3489.0 241.072906 74154.0 255.035294 17014.0 256.042358 449106.0 257.050293 236119.0 257.081909 4599.0 269.050842 33296.0 271.066193 75714.0 288.605804 3114.0 297.045105 98502.0 358.119324 5996.0 358.167084 108957.0 432.149933 2250033.0 478.858551 3276.0 761.630981 3225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112614 PEPMASS=351.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(1-ethyl-5-methylpyrazol-4-yl)carbonylamino]-3-methyl-6-oxo-2H,7H,7aH-azeti dino[2,1-b]1,3-thiazine-4-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1ncc(C(O)=NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c1C INCHI=InChI=1S/C15H18N4O4S/c1-4-18-8(3)9(5-16-18)12(20)17-10-13(21)19-11(15(22)23)7(2)6-24-14(10)19/h5,10,14H,4,6H2,1-3H3,(H,17,20)(H,22,23) INCHIAUX=FIUJGVUMNGDCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112614 SCANS=10180 68.050072 39219.0 70.065613 16959.0 73.984016 2711.0 83.060753 6483.0 109.039673 79492.0 111.026253 3901.0 111.091713 62410.0 112.021713 29304.0 114.054939 6057.0 120.055496 7252.0 123.09169 12672.0 126.037354 47941.0 135.054672 4083.0 137.071045 1984730.0 138.054993 13639.0 140.015594 3552.0 148.086578 20148.0 151.904037 2992.0 153.047714 4550.0 154.098267 31492.0 155.081955 4347.0 157.129761 3932.0 158.027054 1062099.0 166.061295 62057.0 166.097672 61736.0 177.112656 4208.0 178.097473 1476895.0 182.371857 3235.0 193.396698 3398.0 194.092453 5580786.0 208.409073 3280.0 210.069458 33292.0 211.077484 178857.0 212.0858 23223.0 216.032242 4523.0 233.139389 4730.0 238.064667 106841.0 264.114532 4957.0 277.130066 3811.0 279.126007 26788.0 307.120941 16240.0 323.117523 6243.0 351.111572 547953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112615 PEPMASS=349.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-[(1-ethyl-5-methylpyrazol-4-yl)carbonylamino]-3-methyl-6-oxo-2H,7H,7aH-azeti dino[2,1-b]1,3-thiazine-4-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1ncc(C(O)=NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c1C INCHI=InChI=1S/C15H18N4O4S/c1-4-18-8(3)9(5-16-18)12(20)17-10-13(21)19-11(15(22)23)7(2)6-24-14(10)19/h5,10,14H,4,6H2,1-3H3,(H,17,20)(H,22,23) INCHIAUX=FIUJGVUMNGDCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112615 SCANS=10181 53.93692 2483.0 60.509548 2161.0 66.780121 3332.0 68.91819 2419.0 73.994583 2856.0 82.444153 2435.0 92.429443 3044.0 107.061256 63237.0 109.077553 2344.0 113.110413 2479.0 124.023117 2691.0 142.622589 2129.0 146.725555 2312.0 149.419647 2349.0 152.083542 2318.0 156.01297 4326.0 158.059845 2469.0 169.044128 2948.0 176.08252 35637.0 176.096039 2241.0 192.059875 4552.0 192.078186 19761.0 196.007858 3138.0 206.730865 2390.0 210.070816 29841.0 216.287964 2474.0 219.088226 21132.0 222.08873 3670.0 227.130249 2510.0 236.048813 18249.0 243.124191 30822.0 253.110626 3203.0 271.119934 86194.0 271.151428 4711.0 278.096924 9745.0 305.106445 24593.0 315.111816 2633.0 349.096802 4370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112616 PEPMASS=373.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(1-ethyl-5-methylpyrazol-4-yl)carbonylamino]-3-methyl-6-oxo-2H,7H,7aH-azeti dino[2,1-b]1,3-thiazine-4-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1ncc(C(O)=NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c1C INCHI=InChI=1S/C15H18N4O4S/c1-4-18-8(3)9(5-16-18)12(20)17-10-13(21)19-11(15(22)23)7(2)6-24-14(10)19/h5,10,14H,4,6H2,1-3H3,(H,17,20)(H,22,23) INCHIAUX=FIUJGVUMNGDCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112616 SCANS=10182 52.244591 2492.0 54.880611 2455.0 59.51368 2989.0 69.814003 2155.0 82.42878 3201.0 109.039177 2363.0 115.286171 2579.0 136.03685 39113.0 137.022522 2489.0 137.070999 21113.0 154.032547 3225.0 158.028748 3404.0 162.347229 2991.0 167.12178 2471.0 176.014023 3114.0 180.008987 181198.0 183.111572 2275.0 187.532394 2420.0 188.080109 10258.0 194.074982 4172.0 194.093582 3755.0 199.096436 2903.0 216.074524 351352.0 234.067291 10514.0 246.018646 2674.0 255.122681 3946.0 260.047028 10526.0 285.114624 19393.0 301.10907 17108.0 311.093628 18831.0 329.104797 24244.0 373.093994 1216166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112617 PEPMASS=395.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-[(1-ethyl-5-methylpyrazol-4-yl)carbonylamino]-3-methyl-6-oxo-2H,7H,7aH-azeti dino[2,1-b]1,3-thiazine-4-carboxylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1ncc(C(O)=NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c1C INCHI=InChI=1S/C15H18N4O4S/c1-4-18-8(3)9(5-16-18)12(20)17-10-13(21)19-11(15(22)23)7(2)6-24-14(10)19/h5,10,14H,4,6H2,1-3H3,(H,17,20)(H,22,23) INCHIAUX=FIUJGVUMNGDCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112617 SCANS=10183 57.497551 2067.0 72.52697 2181.0 82.449028 3405.0 136.283813 3180.0 190.92836 4311.0 205.18251 2325.0 266.54718 2320.0 303.262085 2318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112618 PEPMASS=437.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-2-methoxy-6-phenyl-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-dioxachromen-3 -yl 4-methylbenzenesulfonate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1OS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H24O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16-22H,12H2,1-2H3 INCHIAUX=BBWKTKLCLZHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112618 SCANS=10184 65.038933 61239.0 67.054604 37332.0 69.033867 202579.0 71.0495 36575.0 72.37439 4347.0 79.054207 17471.0 81.033752 271476.0 82.382584 4389.0 83.049408 8127.0 85.02861 175374.0 88.486168 4036.0 91.054314 178006.0 92.362038 5145.0 95.048729 7511.0 97.028503 26680.0 99.043999 91063.0 105.033447 90718.0 107.049057 135533.0 109.028412 304964.0 109.06472 46786.0 111.043907 21752.0 113.023239 3495.0 115.054077 8162.0 117.069511 5860.0 118.632217 3598.0 119.060387 65213.0 121.064659 108192.0 125.023308 55733.0 127.038872 613331.0 131.033875 68067.0 131.085236 32693.0 139.021027 53696.0 141.054474 4611.0 141.069717 26506.0 145.065155 21156.0 149.059464 17679.0 155.015991 802416.0 157.031906 5978.0 159.066132 5160.0 159.080673 22184.0 169.064056 7128.0 169.789047 3216.0 173.026428 40838.0 187.075104 257768.0 215.071716 4536.0 233.081207 46760.0 239.036942 465211.0 251.036835 194727.0 255.029572 4545.0 261.057739 4280.0 263.037384 16229.0 269.047913 4386.0 281.047394 110639.0 299.057831 450203.0 405.099945 117894.0 422.170746 6920.0 434.835358 18909.0 437.19281 11321311.0 439.57312 15887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112619 PEPMASS=459.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-2-methoxy-6-phenyl-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-dioxachromen-3 -yl 4-methylbenzenesulfonate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1OS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H24O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16-22H,12H2,1-2H3 INCHIAUX=BBWKTKLCLZHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112619 SCANS=10185 51.17807 4970.0 53.038898 7390.0 57.033859 34356.0 59.049519 33358.0 61.02866 12524.0 63.35244 5586.0 63.93029 4799.0 69.033913 169838.0 71.013069 8543.0 71.045898 6265.0 71.049568 113851.0 73.098557 4695.0 75.044029 7248.0 79.054733 50292.0 81.033768 308097.0 85.028587 163632.0 85.064781 11348.0 87.044456 58678.0 91.04821 7760.0 91.054283 97498.0 92.373543 5581.0 96.54657 5473.0 97.028427 61118.0 99.044037 73999.0 101.023033 23894.0 101.059624 8194.0 102.936546 5356.0 103.038788 9227.0 105.033279 60472.0 107.009743 6689.0 107.049133 160905.0 108.017181 7264.0 109.028351 56810.0 111.043732 31494.0 113.059601 60412.0 115.038979 51049.0 117.054443 9136.0 121.064682 48508.0 126.345253 5074.0 127.039001 63089.0 129.054398 22021.0 129.069138 12011.0 131.049347 6909.0 141.042725 9521.0 141.054489 154469.0 145.049149 6499.0 149.059418 39587.0 159.065063 344859.0 163.036652 79281.0 163.987061 5496.0 181.044189 15322.0 195.008499 320490.0 209.024521 11917.0 210.184296 8104.0 218.41449 5048.0 236.033249 11739.0 237.539551 5048.0 244.423553 5095.0 247.096176 28912.0 255.061966 54326.0 265.106873 44277.0 272.409088 6367.0 285.831635 6638.0 287.088593 6408670.0 288.359528 5684.0 296.203766 5743.0 305.099274 11326.0 328.114105 95486.0 456.564178 22542.0 458.098846 6277.0 459.107788 14848109.0 461.676239 13116.0 477.119781 75056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112620 PEPMASS=481.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-hydroxy-2-methoxy-6-phenyl-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-dioxachromen-3 -yl 4-methylbenzenesulfonate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1OS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H24O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16-22H,12H2,1-2H3 INCHIAUX=BBWKTKLCLZHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112620 SCANS=10186 56.607941 2324.0 82.401947 3276.0 102.332123 2492.0 104.290787 2617.0 112.985878 2822.0 157.974579 2759.0 231.996857 2427.0 431.197571 2457.0 480.98761 10499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112621 PEPMASS=471.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-hydroxy-2-methoxy-6-phenyl-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-dioxachromen-3 -yl 4-methylbenzenesulfonate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1OS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H24O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16-22H,12H2,1-2H3 INCHIAUX=BBWKTKLCLZHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112621 SCANS=10187 55.162701 2745.0 82.403999 2936.0 92.381241 2815.0 99.856392 2333.0 112.986137 3144.0 118.65789 3258.0 366.979401 3006.0 470.984131 4119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112622 PEPMASS=358.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24) INCHIAUX=GMUVRLXQBFCUME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112622 SCANS=10188 52.552269 3309.0 55.32132 2922.0 57.889809 2844.0 59.19891 3236.0 118.653374 4687.0 134.05957 23978.0 136.074249 4648.0 137.046234 4051.0 148.075882 18514.0 149.045135 8019.0 150.054153 7141.0 150.9953 3502.0 151.060852 27554.0 157.797989 3990.0 163.061523 7314.0 168.020798 4914.0 181.017624 404637.0 182.025467 4772.0 195.033356 2062593.0 213.043549 24183.0 222.043762 4740.0 222.170532 13609.0 223.028152 8637987.0 223.891037 11517.0 236.059723 15986.0 298.074066 5485.0 316.986694 7526.0 340.086853 37526.0 358.09613 873112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112623 PEPMASS=356.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24) INCHIAUX=GMUVRLXQBFCUME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112623 SCANS=10189 52.09486 2589.0 54.45121 2872.0 57.975159 5688.0 64.165367 2886.0 72.78717 2650.0 73.959747 3405.0 76.816383 2946.0 79.029762 3215.0 82.027809 3205.0 99.927742 2704.0 104.295021 3292.0 119.050209 3565.0 122.03624 5262.0 134.060593 3495.0 137.046722 20541.0 138.013657 3785.0 149.046783 250085.0 151.022171 46805.0 152.029343 28138.0 155.338577 2841.0 157.578705 2934.0 159.056778 2750.0 164.057877 142064.0 165.040802 25877.0 173.048309 96053.0 176.924393 3351.0 178.03334 33947.0 179.002243 4047.0 179.017853 5834.0 180.011169 538832.0 181.019043 620517.0 190.037842 15447.0 191.016937 14925.0 193.018921 45513.0 195.034607 221328.0 204.052582 19391.0 206.028214 211794.0 221.014023 111919.0 239.092926 4205.0 241.438477 2691.0 245.339249 3176.0 282.09964 410368.0 313.077118 6003.0 317.814178 3099.0 356.082581 1986271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112624 PEPMASS=380.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24) INCHIAUX=GMUVRLXQBFCUME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112624 SCANS=10190 57.063641 2848.0 82.395523 3577.0 82.834244 3622.0 84.712334 3012.0 92.376068 2667.0 93.296127 3026.0 173.043228 16573.0 183.145798 2818.0 204.007507 95301.0 245.009903 28390.0 276.670349 3876.0 337.061676 5224.0 379.568756 13926.0 380.078094 6896487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112625 PEPMASS=713.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24) INCHIAUX=GMUVRLXQBFCUME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112625 SCANS=10191 64.877098 3061.0 78.132637 2986.0 79.089607 3127.0 99.985184 3434.0 149.04718 12252.0 164.057144 3978.0 180.010513 21912.0 181.018738 30314.0 195.033951 7558.0 206.028046 4721.0 221.01532 3787.0 282.099976 20894.0 356.082367 301514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112626 PEPMASS=673.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thapsigargin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O INCHI=InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 INCHIAUX=IXFPJGBNCFXKPI-FSIHEZPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112626 SCANS=10192 50.175259 4784.0 53.221951 5676.0 55.05476 128758.0 57.070339 376191.0 57.073551 11957.0 66.613983 4841.0 67.054482 26548.0 69.033691 6320.0 71.04554 6898.0 71.049469 99909.0 71.955818 5152.0 79.993057 5030.0 82.389214 6858.0 83.04937 519877.0 89.366432 4763.0 105.069183 6572.0 107.048828 8408.0 109.1008 49022.0 111.005241 57894.0 111.041603 45062.0 115.053963 6149.0 117.069649 8600.0 119.049118 25194.0 119.08535 29025.0 123.041512 35518.0 125.059532 78044.0 127.111641 150437.0 128.06192 65577.0 129.069687 34186.0 131.085297 30820.0 133.101135 37871.0 136.194641 5431.0 142.077255 22886.0 143.085495 631470.0 145.064697 33998.0 145.101318 56495.0 146.073166 5981.0 147.080231 148580.0 153.055405 13643.0 153.069382 12054.0 155.085236 7799.0 157.064392 35688.0 157.101151 60806.0 159.08049 71125.0 159.116165 38724.0 160.088196 131679.0 161.095932 572483.0 163.075302 11619.0 167.085236 39640.0 167.10376 28383.0 169.064545 49132.0 169.101334 42641.0 170.072327 70098.0 171.080307 463423.0 172.08786 55471.0 173.059219 23843.0 173.09581 133011.0 174.067566 24674.0 175.075562 12088.0 175.111572 11769.0 177.090286 7248.0 179.106003 9050.0 182.070633 7211.0 185.095993 232071.0 187.0755 64091.0 187.092468 6504.0 187.095474 6570.0 187.111206 62498.0 188.083084 141874.0 189.090775 1221346.0 190.099091 7015.0 191.069534 17840.0 191.106033 5019.0 193.0625 124982.0 193.08197 12364.0 194.069824 8723.0 195.07988 53869.0 197.095169 59428.0 198.067078 7514.0 199.075439 137412.0 201.091141 6669.0 203.106506 135374.0 205.08577 165922.0 207.101578 67422.0 207.651932 10645.0 207.673904 13240.0 209.057678 6836.0 209.094055 8147.0 209.11438 18005.0 210.065216 53860.0 211.073059 107952.0 213.090698 558161.0 215.069824 11431.0 215.106461 247734.0 216.077423 6960.0 217.085892 153202.0 221.117203 9323.0 229.085434 8858.0 231.101364 704762.0 232.841721 5588.0 233.080109 76655.0 233.116928 44980.0 237.088196 462482.0 237.144119 44571.0 241.085678 133481.0 243.570892 5387.0 249.111374 79788.0 251.091187 109538.0 251.16275 6804.0 253.083008 127203.0 255.098557 115229.0 259.096313 274484.0 259.131409 28159.0 265.119934 34252.0 275.128876 9948.0 277.106659 360107.0 278.114838 7434.0 281.078094 170130.0 281.114838 179042.0 287.198975 8788.0 293.114624 100351.0 295.121643 5551.0 297.109192 19254.0 297.184601 6748.0 299.089203 66426.0 301.143707 11169.0 303.417114 6739.0 308.173828 44909.0 309.182495 127221.0 311.124786 12170.0 315.195099 12240.0 319.154175 95423.0 325.101166 9662.0 325.14035 169764.0 336.169281 28195.0 337.140198 46080.0 337.176971 792625.0 341.13562 336440.0 343.151886 7064.0 347.148163 92138.0 355.187592 34045.0 359.147461 25003.0 363.19104 27797.0 365.157806 46688.0 369.130157 671782.0 371.145782 26651.0 377.195099 80856.0 378.202179 7816.0 381.204254 195368.0 387.140747 976392.0 403.208618 8488.0 407.177795 10693.0 424.221771 5670.0 425.190979 54112.0 425.236847 30366.0 429.152496 28402.0 447.203278 80517.0 451.242737 9060.0 467.240326 24229.0 469.1828 550250.0 469.256378 147717.0 491.262787 20515.0 499.731628 5928.0 513.245361 2050280.0 525.245728 54763.0 529.202881 21618.0 546.352112 6066.0 554.2724 6985.0 573.266296 728020.0 613.297485 1493722.0 654.306335 5513.0 668.79718 7020.0 673.318726 14415256.0 677.891602 8831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112627 PEPMASS=695.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thapsigargin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O INCHI=InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 INCHIAUX=IXFPJGBNCFXKPI-FSIHEZPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112627 SCANS=10193 59.013439 140580.0 60.770012 3968.0 66.219322 3403.0 80.522041 3076.0 87.008759 262928.0 87.045151 2335435.0 99.045227 201488.0 118.656631 3392.0 143.107773 130942.0 157.971848 4542.0 158.197159 3369.0 159.081573 4727.0 185.098755 5987.0 186.068878 15138.0 187.076767 109708.0 200.839005 3241.0 201.092804 14567.0 213.092392 80577.0 227.108215 6203.0 228.079346 4942.0 229.087448 35187.0 257.08194 31571.0 269.118103 53003.0 275.091705 10711.0 295.134613 6909.0 311.129303 48144.0 313.145996 6093.0 313.182587 22455.0 339.124176 61012.0 355.19278 7461.0 357.134003 81403.0 373.203094 14069.0 401.199646 6563.0 433.227783 3981.0 445.186951 13503.0 473.255463 35836.0 501.247284 7436.0 533.276062 105559.0 561.269653 28453.0 579.2854 4429.0 589.303162 67180.0 607.276672 49993.0 649.324219 594430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112628 PEPMASS=668.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thapsigargin CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O INCHI=InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 INCHIAUX=IXFPJGBNCFXKPI-FSIHEZPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112628 SCANS=10194 55.054741 83466.0 57.070381 205558.0 58.737518 3623.0 66.736771 3499.0 67.054604 8991.0 71.049408 22550.0 83.049431 388948.0 97.122498 3341.0 104.273788 4033.0 109.101181 25120.0 119.085426 5618.0 125.059669 23768.0 125.06955 3670.0 127.111763 189138.0 128.062119 19435.0 129.069717 20262.0 131.085434 4521.0 133.100403 5421.0 141.070847 4042.0 143.085587 462636.0 145.065445 6701.0 145.101547 14769.0 147.080551 77430.0 149.586243 3569.0 153.054169 3892.0 153.069519 6964.0 155.086304 3971.0 155.105453 3684.0 157.065216 21113.0 157.100876 8670.0 159.080597 17490.0 159.117371 5843.0 160.088287 124654.0 161.09613 267940.0 162.067291 6656.0 167.085541 7639.0 169.064896 42012.0 170.072952 32126.0 171.080231 141612.0 172.088348 39833.0 173.060226 5538.0 173.096008 61006.0 175.074677 5569.0 175.112152 5625.0 185.096329 52386.0 187.075363 46083.0 187.111893 17179.0 188.083389 25655.0 189.090988 464966.0 195.08107 4259.0 197.095535 5489.0 199.075409 160527.0 203.106308 49609.0 205.085892 161135.0 207.101624 27728.0 208.323395 16002.0 213.091049 148334.0 215.070435 6658.0 215.106476 137742.0 217.085861 269624.0 231.101395 411080.0 233.080765 55341.0 233.116837 25157.0 241.085907 52430.0 249.111237 59181.0 251.090988 108829.0 259.096313 278150.0 259.131653 18694.0 270.125702 4931.0 271.13324 28816.0 275.127014 16935.0 277.106903 387860.0 287.200562 46956.0 295.116547 5212.0 303.158966 4164.0 315.194641 6852.0 319.1539 135442.0 337.164703 22238.0 343.191711 4949.0 347.148682 191838.0 359.143616 27598.0 359.189331 8779.0 365.158875 88727.0 377.195374 96345.0 399.493042 4226.0 403.210358 41817.0 407.169434 13605.0 447.201111 123120.0 465.21048 21833.0 491.263641 1066159.0 551.285095 385137.0 591.315735 83912.0 645.624023 4504.0 668.367493 58756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112629 PEPMASS=649.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thapsigargin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O INCHI=InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 INCHIAUX=IXFPJGBNCFXKPI-FSIHEZPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112629 SCANS=10195 56.169659 2848.0 59.013458 124656.0 64.08065 4020.0 82.405617 3222.0 85.233612 2941.0 87.008774 148725.0 87.045128 2275829.0 92.385361 3773.0 99.045227 165429.0 115.076538 4511.0 118.66449 2961.0 121.845711 2944.0 140.690842 3351.0 143.107712 112872.0 185.098557 5071.0 186.068283 5488.0 187.07608 55169.0 201.093369 7253.0 211.113571 4522.0 213.092346 44078.0 225.128754 5037.0 227.108337 6033.0 228.079956 5872.0 229.087128 28250.0 257.082367 20234.0 269.118317 44361.0 295.135193 12192.0 311.129517 41660.0 313.141144 4039.0 313.181061 13221.0 329.141571 3699.0 339.124023 62467.0 346.784454 3510.0 355.19162 15372.0 357.134125 57655.0 360.814301 3438.0 373.202515 5384.0 387.936859 3768.0 401.20108 5484.0 473.253021 23474.0 501.249512 7139.0 533.275208 90629.0 561.277283 17667.0 589.305603 12532.0 620.524719 3755.0 649.324585 91939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112630 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(4-propoxyphenyl)amino]propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C19H21NO4/c1-2-11-22-16-6-4-15(5-7-16)20-10-9-17(21)14-3-8-18-19(12-14)24-13-23-18/h3-8,12,20H,2,9-11,13H2,1H3 INCHIAUX=TXCLNDCLIMTSCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112630 SCANS=10196 54.481159 2448.0 55.155891 2595.0 62.73328 2565.0 65.44455 2542.0 66.736832 2430.0 73.945381 3022.0 92.371063 3901.0 120.044563 3641.0 121.052406 2992.0 122.059914 299637.0 123.062714 3272.0 127.496941 2850.0 136.202316 3092.0 155.064804 2607.0 157.960251 3161.0 163.098373 4145.0 164.106903 4689150.0 165.053574 12955.0 165.110321 29729.0 210.852875 2601.0 226.876709 2798.0 282.022827 2749.0 285.093567 11059.0 328.150665 237779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112631 PEPMASS=327.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(4-propoxyphenyl)amino]propan-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C19H21NO4/c1-2-11-22-16-6-4-15(5-7-16)20-10-9-17(21)14-3-8-18-19(12-14)24-13-23-18/h3-8,12,20H,2,9-11,13H2,1H3 INCHIAUX=TXCLNDCLIMTSCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112631 SCANS=10197 59.616589 2504.0 66.738098 2506.0 98.984306 30225.0 109.051949 20375.0 120.044273 55732.0 121.052231 64338.0 122.059891 131867.0 135.068085 14611.0 137.079834 3001.0 149.023575 17767.0 150.028275 2871.0 151.038467 4299.0 151.099182 13213.0 151.346283 2570.0 155.807739 2866.0 162.05513 12066.0 163.099091 163309.0 164.046707 107042.0 164.106903 698525.0 174.991852 12975.0 177.054138 35896.0 177.114685 19681.0 178.123108 3609.0 209.374756 3675.0 250.998703 3174.0 266.079437 4020.0 284.091278 213936.0 285.098877 21404.0 299.89212 2890.0 308.128479 5477.0 322.118744 2838.0 327.145935 1955051.0 363.736053 3130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112632 PEPMASS=1133.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=valinomycin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112632 SCANS=10198 86.434357 6161.0 103.05294 6910.0 128.201202 7921.0 188.444748 6793.0 208.360657 26172.0 222.073273 58638.0 222.10997 14677.0 242.98111 7813.0 250.105637 9520.0 294.131012 201224.0 312.140198 20920.0 321.141998 145961.0 321.180634 8153.0 347.192719 11494.0 349.17218 77558.0 393.199371 219283.0 411.211853 35369.0 421.193268 381356.0 450.7211 7055.0 465.218292 109400.0 474.262085 37542.0 483.231445 48821.0 493.250946 170874.0 511.261658 10550.0 520.262512 384191.0 536.269653 11183.0 564.285645 119447.0 582.30249 55874.0 592.288147 350627.0 608.277893 37284.0 610.330505 27415.0 620.309204 69723.0 636.343384 11858.0 645.350098 13170.0 663.363953 8425.0 664.341309 224405.0 682.351074 31629.0 691.351868 299775.0 704.919739 7247.0 707.354797 35963.0 719.382935 95685.0 735.41571 7886.0 763.410095 274183.0 781.417358 62758.0 791.403259 211480.0 807.41925 13456.0 835.437073 37533.0 844.473511 11686.0 853.437134 11241.0 863.462891 35629.0 890.471741 317800.0 906.481567 27254.0 934.494507 66453.0 952.521912 7679.0 962.504089 201351.0 990.531189 41164.0 1006.539795 9162.0 1034.546753 27287.0 1061.559326 83795.0 1077.551636 10253.0 1089.594727 41489.0 1090.578735 10760.0 1105.612305 15560.0 1133.619629 12432522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112633 PEPMASS=1128.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=valinomycin CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112633 SCANS=10199 80.798882 5955.0 81.380791 5665.0 83.049377 15409.0 98.060257 8330.0 124.231361 5916.0 126.091652 13999.0 126.127434 47221.0 136.190979 6045.0 144.101852 692452.0 154.086456 30458.0 154.122498 222474.0 172.096863 588338.0 172.132996 1088690.0 182.117508 160640.0 200.127975 467745.0 235.733597 6524.0 243.170609 27807.0 244.118698 9419.0 244.15416 6763.0 254.137314 49306.0 271.201904 9552.0 272.148926 444316.0 325.2117 118105.0 343.222321 1008795.0 353.207336 32034.0 371.217285 222647.0 415.245605 49722.0 442.293182 26820.0 443.23349 53976.0 471.271118 25584.0 514.312866 158793.0 524.338196 27840.0 542.339722 104139.0 570.337585 56377.0 614.374695 6563.0 642.361633 29485.0 695.422546 37536.0 713.431763 340046.0 715.548218 6380.0 741.422546 101178.0 841.474365 8039.0 867.651306 6556.0 884.521851 273239.0 894.540649 30575.0 912.546143 265208.0 940.542358 45382.0 984.573364 35581.0 1012.566956 54105.0 1065.633057 130262.0 1083.642212 1778549.0 1111.422974 6970.0 1111.635986 379310.0 1128.663574 4874609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112634 PEPMASS=1145.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=valinomycin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112634 SCANS=10200 82.425323 6541.0 83.872223 5000.0 100.076363 8248.0 116.071571 59322.0 117.055229 13594.0 144.102478 23012.0 172.134766 58997.0 188.07341 6200.0 188.09259 250347.0 216.124023 602386.0 291.634338 5975.0 387.161469 7351.0 387.213837 137247.0 558.302307 33641.0 583.640808 5614.0 586.333862 92261.0 757.423889 185133.0 928.514282 371600.0 928.722656 13708.0 956.545288 606884.0 1109.631714 44198.0 1145.599609 1672171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112635 PEPMASS=1155.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=valinomycin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112635 SCANS=10201 82.415459 6444.0 116.071587 47073.0 172.134033 27316.0 188.092682 123994.0 216.124161 331994.0 217.815826 5812.0 333.631897 5270.0 387.214691 72645.0 445.168854 6145.0 558.303406 12286.0 586.336792 47829.0 757.422974 96494.0 805.912476 7381.0 928.513184 308291.0 956.544983 447301.0 1109.623657 520785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112636 PEPMASS=1109.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=valinomycin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112636 SCANS=10202 89.024239 8411.0 100.077263 10098.0 116.071579 119602.0 116.080109 7225.0 117.055832 23274.0 136.247833 9229.0 144.103256 41313.0 154.121704 5904.0 170.082291 6643.0 172.133926 80384.0 188.092651 360196.0 198.11438 9447.0 216.124023 876250.0 274.645996 5494.0 387.213379 281916.0 558.304932 94061.0 586.33429 253832.0 636.775085 5342.0 757.294983 5803.0 757.423706 341253.0 928.513489 847075.0 938.533875 7513.0 956.544739 1362370.0 1109.622803 615404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112637 PEPMASS=206.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lipoamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CCCCC1CCSS1 INCHI=InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) INCHIAUX=FCCDDURTIIUXBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112637 SCANS=10203 50.761921 44594.0 51.24868 39463.0 72.809013 39057.0 73.933968 45548.0 78.043297 42097.0 81.070297 193607.0 93.070183 47894.0 95.085793 192094.0 98.097031 51667.0 101.042313 2907623.0 104.983147 415676.0 105.07016 84376.0 115.057457 48222.0 118.626556 48793.0 123.080383 345886.0 127.057716 849736.0 136.177383 41498.0 137.041763 106281.0 138.049011 63925.0 140.10675 202253.0 155.051895 192162.0 161.045166 6113036.0 171.029663 1394544.0 178.943741 49702.0 189.040024 8212420.0 197.727066 41491.0 206.066132 181403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112638 PEPMASS=228.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lipoamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CCCCC1CCSS1 INCHI=InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) INCHIAUX=FCCDDURTIIUXBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112638 SCANS=10204 52.478661 13576.0 60.954929 10640.0 78.402184 12508.0 81.28595 12388.0 81.397713 13905.0 95.574249 12259.0 104.257561 12589.0 127.311523 12229.0 228.048447 3979922.0 228.231613 80588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112639 PEPMASS=410.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chlorophenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C23H20ClNO4/c1-14-21(23(27)29-11-10-28-2)19-13-20(26)17-8-3-4-9-18(17)22(19)25(14)16-7-5-6-15(24)12-16/h3-9,12-13,26H,10-11H2,1-2H3 INCHIAUX=UGQAKFHZWJRAJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112639 SCANS=10205 62.642761 2548.0 64.461243 2587.0 66.449081 2615.0 66.737473 2379.0 79.982353 2573.0 90.987289 2766.0 148.141754 2703.0 210.090836 5012.0 270.091095 11576.0 271.098145 23512.0 299.091614 16656.0 306.067444 24436.0 319.037231 36154.0 334.062134 2731662.0 336.058136 9788.0 338.092834 3793.0 366.090454 20228.0 378.089386 9478.0 410.110168 39410.0 415.334106 3178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112640 PEPMASS=408.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chlorophenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C23H20ClNO4/c1-14-21(23(27)29-11-10-28-2)19-13-20(26)17-8-3-4-9-18(17)22(19)25(14)16-7-5-6-15(24)12-16/h3-9,12-13,26H,10-11H2,1-2H3 INCHIAUX=UGQAKFHZWJRAJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112640 SCANS=10206 68.039917 2890.0 90.867493 2844.0 92.391739 3725.0 93.137161 2475.0 98.828568 2312.0 109.495438 2615.0 118.67511 3073.0 125.200897 2730.0 126.995567 3663.0 238.050491 4591.0 239.057678 2629.0 255.068893 4728.0 290.038422 30124.0 291.044922 17772.0 297.100616 123083.0 299.024384 2589.0 305.061493 36932.0 318.033569 4039.0 335.034973 5979.0 362.059509 13456.0 393.077301 249789.0 408.100586 788540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112641 PEPMASS=817.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chlorophenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C23H20ClNO4/c1-14-21(23(27)29-11-10-28-2)19-13-20(26)17-8-3-4-9-18(17)22(19)25(14)16-7-5-6-15(24)12-16/h3-9,12-13,26H,10-11H2,1-2H3 INCHIAUX=UGQAKFHZWJRAJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112641 SCANS=10207 73.968689 3609.0 86.536438 2989.0 112.985497 3879.0 114.971863 3336.0 132.004364 3304.0 171.805801 3882.0 197.144211 3434.0 199.354065 4164.0 244.618301 3972.0 297.099976 17359.0 305.059174 3954.0 393.077454 49700.0 408.100708 253048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112642 PEPMASS=285.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(7-ethyl-3-methyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C10H12N4O4S/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17/h3-4H2,1-2H3,(H,15,16)(H,12,17,18) INCHIAUX=BHLQHVCNJZANDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112642 SCANS=10208 52.693272 3251.0 56.860401 2835.0 73.859444 3187.0 83.060333 3135.0 92.610863 2889.0 104.282043 3095.0 122.07093 4145.0 123.055099 3939.0 154.043533 4821.0 167.056641 4611.0 179.056519 13451.0 181.053726 6370.0 181.085999 39976.0 182.037842 27655.0 193.07132 18159.0 194.079346 26897.0 195.088715 28239.0 197.012802 88632.0 198.020416 87919.0 211.028229 237252.0 211.081268 5881.0 212.036057 17057.0 213.501999 3636.0 224.046249 3241.0 225.043869 844000.0 226.051605 340011.0 227.059525 104979.0 239.023148 174080.0 239.059341 158296.0 241.075333 22285.0 242.059189 12125.0 257.03363 75007.0 267.028992 5758.0 267.05426 321607.0 285.06488 6571712.0 326.09259 4192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112643 PEPMASS=283.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(7-ethyl-3-methyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C10H12N4O4S/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17/h3-4H2,1-2H3,(H,15,16)(H,12,17,18) INCHIAUX=BHLQHVCNJZANDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112643 SCANS=10209 66.754066 3348.0 69.072182 2557.0 82.412399 2844.0 85.953041 2690.0 90.487862 2625.0 92.393021 2895.0 104.302994 2799.0 106.867249 2233.0 136.231934 2862.0 152.978806 5540.0 157.996063 3374.0 164.034256 4983.0 165.041794 700344.0 177.041824 16694.0 179.057465 203735.0 180.028732 16273.0 181.036636 3353.0 182.413513 2606.0 193.073074 523578.0 205.072815 79266.0 205.093063 4906.0 209.067978 784806.0 210.02121 24941.0 211.029419 166774.0 225.045074 285622.0 237.036697 5017.0 237.062759 102821.0 239.06076 609750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112644 PEPMASS=567.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(7-ethyl-3-methyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C10H12N4O4S/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17/h3-4H2,1-2H3,(H,15,16)(H,12,17,18) INCHIAUX=BHLQHVCNJZANDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112644 SCANS=10210 52.850632 2610.0 70.457626 2847.0 87.427467 2383.0 118.682991 3507.0 165.041824 66463.0 179.057449 26983.0 185.437088 3105.0 193.073029 58270.0 205.073044 11095.0 209.067886 246017.0 211.029251 17242.0 215.653961 3113.0 225.04541 46828.0 237.062225 3279.0 239.060776 111327.0 283.050537 204416.0 405.767303 2799.0 467.291718 3374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112645 PEPMASS=354.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(4-methoxyphenyl)carbonyl]-3-pyrrol in-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C2=C(O)C(O)=NC2c2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C19H17NO6/c1-25-12-6-3-10(4-7-12)17(22)15-16(20-19(24)18(15)23)11-5-8-13(21)14(9-11)26-2/h3-9,16,21,23H,1-2H3,(H,20,24) INCHIAUX=XPDZSXKFSHYFTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112645 SCANS=10211 51.24181 2336.0 60.55122 3574.0 72.566788 2452.0 94.315987 2378.0 118.678802 2976.0 118.688103 2605.0 134.037354 38007.0 149.060806 53912.0 150.056046 4586.0 158.497269 2465.0 161.023972 4750.0 175.040451 22237.0 176.034958 4311.0 187.003372 3036.0 202.014847 11373.0 202.050674 3181.0 204.029556 35306.0 210.147018 5321.0 225.056061 14996.0 230.008194 3449.0 230.0466 2638.0 251.07164 9996.0 253.050568 77034.0 257.915283 4562.0 267.067047 6100.0 268.073822 188556.0 281.045105 5063.0 283.063354 3724.0 283.097351 58064.0 284.093536 3678.0 296.070862 19331.0 310.069855 3329.0 311.092407 14977.0 324.051483 12894.0 338.065918 5021.0 339.07486 34763.0 343.962677 2419.0 354.097992 1305808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112646 PEPMASS=356.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(4-methoxyphenyl)carbonyl]-3-pyrrol in-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C2=C(O)C(O)=NC2c2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C19H17NO6/c1-25-12-6-3-10(4-7-12)17(22)15-16(20-19(24)18(15)23)11-5-8-13(21)14(9-11)26-2/h3-9,16,21,23H,1-2H3,(H,20,24) INCHIAUX=XPDZSXKFSHYFTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112646 SCANS=10212 62.222031 2684.0 73.969543 2703.0 92.02594 3294.0 103.5289 2558.0 114.863953 2580.0 124.002808 5038.0 125.060097 3612.0 135.043854 1776891.0 151.039124 3150.0 152.070007 27420.0 160.039047 3258.0 174.143219 3115.0 184.569489 2877.0 203.033188 5380.0 204.065445 41030.0 205.04985 27553.0 219.157761 2438.0 220.059753 44543.0 221.043396 12327.0 232.059906 80846.0 243.100037 20635.0 248.055161 33335.0 310.105591 12375.0 311.090576 1505429.0 339.085388 40362.0 356.110535 22273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112647 PEPMASS=378.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(4-methoxyphenyl)carbonyl]-3-pyrrol in-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C2=C(O)C(O)=NC2c2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C19H17NO6/c1-25-12-6-3-10(4-7-12)17(22)15-16(20-19(24)18(15)23)11-5-8-13(21)14(9-11)26-2/h3-9,16,21,23H,1-2H3,(H,20,24) INCHIAUX=XPDZSXKFSHYFTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112647 SCANS=10213 55.24213 2294.0 68.381439 2794.0 71.531853 3134.0 81.083397 2680.0 109.837029 2435.0 118.681229 3378.0 206.120346 2595.0 254.04306 4499.0 270.036804 322461.0 288.047394 2752.0 298.243988 2655.0 311.064026 3620.0 378.094025 1080824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112648 PEPMASS=327.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bergenin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 INCHIAUX=YWJXCIXBAKGUKZ-HJJNZUOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112648 SCANS=10214 79.417679 2512.0 92.390671 2550.0 118.665672 2974.0 124.016724 3163.0 125.024078 10197.0 136.225861 3331.0 146.9384 3396.0 161.024628 4640.0 162.032318 3727.0 166.027191 24241.0 177.018692 4432.0 178.026978 17761.0 180.006638 2973.0 190.026962 29703.0 190.928299 3371.0 192.006302 394602.0 193.014008 209743.0 194.02179 10211.0 194.993851 3947.0 195.028976 3640.0 205.014435 18514.0 205.049805 3146.0 206.021484 28247.0 207.02977 422337.0 209.045914 20652.0 220.037613 10232.0 221.008835 23987.0 222.016876 47938.0 225.040878 3567.0 226.195908 2865.0 233.00621 4041.0 234.016937 228795.0 237.040375 95226.0 249.040436 232900.0 294.036652 4800.0 309.062103 5426.0 312.048553 307492.0 319.971497 2620.0 327.072144 776036.0 328.086426 3186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112649 PEPMASS=329.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bergenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 INCHIAUX=YWJXCIXBAKGUKZ-HJJNZUOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112649 SCANS=10215 53.863869 2628.0 55.51017 2797.0 57.03381 17994.0 61.028629 5754.0 64.09539 2823.0 65.028793 2463.0 69.033638 16052.0 73.028679 3281.0 85.028542 59886.0 87.043907 5032.0 87.143433 3092.0 98.984123 40335.0 103.03875 27499.0 104.288651 2588.0 106.96505 3165.0 131.049133 4360.0 133.028275 26773.0 143.319305 2429.0 147.043213 15215.0 150.030197 11621.0 153.054245 10477.0 159.043793 26823.0 163.038101 3046.0 164.047073 2885.0 165.054138 9588.0 173.023376 3444.0 174.991745 10646.0 175.038849 26444.0 176.989395 3872.0 177.017883 63050.0 177.053864 18529.0 179.03334 16868.0 179.070694 3796.0 180.003799 3190.0 181.049225 180653.0 187.038895 30487.0 191.033661 91134.0 191.069077 13113.0 193.011261 3130.0 193.049179 47238.0 193.08522 2761.0 194.020798 2498.0 195.028412 68835.0 195.641586 2931.0 197.025146 4172.0 197.044312 102489.0 199.037842 3766.0 201.053574 3569.0 203.033951 3290.0 203.069336 3287.0 204.041046 12344.0 205.049301 91316.0 207.028763 21735.0 207.064804 23724.0 208.036469 3542.0 209.044098 334037.0 211.021851 18372.0 215.033813 31341.0 216.041275 6269.0 217.049011 20333.0 219.027359 17739.0 219.064667 60799.0 221.044067 121680.0 223.023621 32839.0 223.059998 27694.0 225.039505 19743.0 229.048904 16370.0 231.029984 4182.0 231.064545 10905.0 232.036041 10425.0 233.044037 143389.0 235.059387 32166.0 237.037827 17059.0 237.074173 3487.0 243.027878 10935.0 245.042969 31166.0 247.059387 177117.0 249.038254 20700.0 249.075012 3345.0 251.054504 314359.0 252.99733 4112.0 255.049774 10637.0 257.044128 29632.0 260.028809 3912.0 263.054382 336060.0 265.069611 11305.0 275.054291 281239.0 281.065216 72571.0 293.064789 198473.0 311.07489 95997.0 329.086151 69815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112650 PEPMASS=351.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bergenin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 INCHIAUX=YWJXCIXBAKGUKZ-HJJNZUOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112650 SCANS=10216 52.837582 2097.0 67.020233 2474.0 92.292931 2752.0 101.542862 2563.0 125.47274 2442.0 139.225494 2174.0 202.234421 2645.0 211.45842 2314.0 283.521332 2531.0 287.545502 2511.0 342.817871 2440.0 351.067719 976212.0 369.078461 37796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112651 PEPMASS=311.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bergenin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 INCHIAUX=YWJXCIXBAKGUKZ-HJJNZUOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112651 SCANS=10217 54.21133 2309.0 55.018391 5397.0 57.033958 5602.0 63.357231 2244.0 69.033882 21755.0 69.878853 2350.0 78.008179 2457.0 82.395149 2292.0 85.028648 33593.0 85.033943 3401.0 87.044243 2823.0 96.194679 2597.0 97.028183 4407.0 97.288353 2394.0 103.038567 3123.0 130.660416 2265.0 131.048904 2790.0 147.044189 9243.0 151.038559 2968.0 153.054214 11551.0 159.043579 19877.0 161.059448 4641.0 166.024948 2732.0 175.038544 34346.0 176.046951 3685.0 177.018051 2951.0 177.054062 11544.0 179.0336 31592.0 179.070419 5564.0 181.04921 204340.0 187.038559 13959.0 191.03299 23885.0 191.068848 5402.0 192.042267 3457.0 193.049271 51207.0 193.087112 2570.0 195.028473 26295.0 195.064407 3643.0 197.044098 245641.0 203.0327 4700.0 203.070068 3680.0 204.042007 5597.0 205.049103 44379.0 207.028488 16339.0 207.064804 24279.0 209.044052 141288.0 211.022964 18520.0 215.033737 16867.0 216.040878 4080.0 217.048721 4586.0 219.028122 4896.0 219.064987 62548.0 221.044022 130616.0 223.024796 21746.0 223.060196 31621.0 225.038361 10225.0 229.049774 5527.0 231.028824 3521.0 231.064941 10163.0 232.035934 4803.0 233.043991 66075.0 235.023834 2531.0 235.059509 29416.0 237.039246 19961.0 237.075562 4711.0 239.053833 3545.0 243.028519 10115.0 245.043671 13330.0 247.05954 125802.0 249.0392 21111.0 251.054077 42062.0 257.043427 19124.0 260.029724 3495.0 263.054291 212041.0 265.069946 13137.0 267.050079 5354.0 275.05423 172561.0 281.065094 162582.0 287.918304 2923.0 293.064789 224194.0 311.075104 331853.0 329.577332 2592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112652 PEPMASS=363.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bergenin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 INCHIAUX=YWJXCIXBAKGUKZ-HJJNZUOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112652 SCANS=10218 73.966797 2230.0 77.606201 2929.0 83.858238 2484.0 104.30262 2562.0 104.340607 2101.0 118.675247 2899.0 130.344574 2251.0 133.088226 2194.0 137.051849 2141.0 141.072922 2193.0 192.005951 30334.0 193.014343 3374.0 207.029709 49678.0 234.017319 10592.0 249.039856 13309.0 312.048279 11780.0 327.072052 175173.0 363.049927 2888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112653 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208215 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8?,9+,10+,11+,15-,17+,18+,19-,20?/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-LAGDTLNISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112653 SCANS=10219 57.033878 3250.0 60.539021 2661.0 69.034248 8918.0 71.049767 4421.0 72.992737 158299.0 73.02903 16116.0 77.591301 2481.0 85.029312 5268.0 93.659813 2435.0 97.02935 28337.0 99.25238 2473.0 104.287163 2818.0 113.024384 296088.0 125.024269 360148.0 141.019318 59631.0 143.034653 15900.0 165.055801 4232.0 166.310608 3136.0 174.031601 12693.0 175.039612 3175.0 179.1073 13540.0 204.115723 3468.0 209.045837 5107.0 211.182404 4059.0 215.14296 3852.0 225.112167 3339.0 231.102661 13330.0 231.140869 3626.0 232.10965 21383.0 233.154099 4718.0 243.138916 18430.0 247.639877 2786.0 249.111862 6585.0 259.133301 4895.0 261.149261 31523.0 275.12915 6155.0 280.026367 2939.0 287.128998 17859.0 305.139526 29661.0 307.118408 11466.0 323.1492 3891.0 349.129913 44580.0 367.139893 1399440.0 395.134552 138851.0 423.129913 410072.0 423.17984 7212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112654 PEPMASS=425.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208215 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8?,9+,10+,11+,15-,17+,18+,19-,20?/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-LAGDTLNISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112654 SCANS=10220 57.07024 27324.0 59.04945 6461.0 68.86882 2761.0 69.033791 3769.0 69.070267 5712.0 71.085838 5834.0 73.933487 3762.0 79.054031 3285.0 82.859047 2869.0 83.01268 14264.0 83.085716 5440.0 92.355629 3004.0 95.085449 26958.0 97.028191 3589.0 104.262619 3273.0 109.064949 3747.0 111.080269 4289.0 113.095917 33963.0 118.02977 3313.0 119.084663 3473.0 122.869957 2911.0 127.039108 6114.0 129.069595 4633.0 131.085083 4098.0 133.065079 4238.0 136.176804 4515.0 143.085449 6585.0 145.064392 28893.0 145.100876 17979.0 147.080124 3857.0 149.023621 3907.0 155.084442 3590.0 157.10141 14544.0 159.044037 3856.0 159.08049 5108.0 159.116623 6421.0 161.05925 5640.0 163.038818 4401.0 169.101593 5620.0 171.080414 16258.0 171.115387 3934.0 173.060791 3343.0 173.095901 23497.0 175.039871 3865.0 175.075226 12119.0 175.111649 6131.0 177.054581 22330.0 179.033218 3618.0 181.100128 3060.0 183.080597 4938.0 185.060547 5426.0 185.095749 40543.0 187.074905 11531.0 187.111374 21953.0 189.054535 7496.0 189.090363 6117.0 191.033585 12150.0 191.070099 4518.0 191.105743 3475.0 193.049026 4616.0 195.08017 3833.0 197.09552 17356.0 197.132294 12020.0 199.075668 13973.0 199.111725 7074.0 201.054108 13526.0 201.090317 26255.0 203.069977 6512.0 203.107056 6024.0 205.049057 5052.0 207.028168 17158.0 207.116135 4995.0 210.352112 6984.0 211.075485 6874.0 213.054321 4434.0 213.090958 46874.0 213.126953 7453.0 215.069992 13652.0 215.106888 18710.0 217.049484 11455.0 217.085587 16428.0 219.027786 3957.0 219.064117 4027.0 219.10141 23954.0 221.043793 17901.0 223.111649 15103.0 225.090698 21452.0 225.127029 26872.0 227.032715 11805.0 227.069977 5900.0 227.10614 19696.0 227.142258 5078.0 229.049271 15740.0 229.085541 46840.0 231.064117 5142.0 231.10112 40162.0 233.081894 3868.0 233.15155 3165.0 235.056747 4239.0 235.110825 4720.0 239.06813 4042.0 239.107254 3516.0 241.085526 29380.0 241.122314 23486.0 243.064804 5432.0 243.101089 24355.0 243.137085 15600.0 245.043671 19511.0 245.080353 32696.0 245.113525 3272.0 247.060181 7238.0 247.095673 26911.0 251.106262 23033.0 253.084488 3191.0 253.122314 36969.0 255.06723 4112.0 255.100571 12874.0 255.13681 14054.0 257.049377 5117.0 257.080658 63985.0 257.111816 6546.0 259.061523 5236.0 259.095581 48254.0 259.131866 15653.0 261.076263 3910.0 261.110474 12249.0 261.143982 9245.0 265.10611 4197.0 269.082031 10354.0 269.116364 39454.0 271.065125 3965.0 271.095673 25083.0 271.131866 32704.0 273.038513 23012.0 273.069885 4783.0 273.110718 4200.0 275.057098 9210.0 275.090759 95522.0 277.106018 13731.0 279.101074 20633.0 281.117981 30007.0 283.095581 3906.0 283.132324 6077.0 285.07428 10849.0 287.091339 12586.0 287.126801 29674.0 289.10611 34405.0 289.142365 21754.0 292.653534 3435.0 293.101685 4179.0 297.111176 47011.0 299.126434 40328.0 301.035248 5271.0 301.105621 7088.0 301.140869 9437.0 303.085297 16132.0 303.120331 5947.0 305.101776 105499.0 305.138428 10918.0 307.094635 13336.0 309.11203 6250.0 315.085449 7815.0 315.12149 80536.0 317.139099 15343.0 319.043671 20825.0 321.095947 55212.0 325.105804 42662.0 327.12204 35878.0 333.094482 4922.0 333.132721 38252.0 337.054993 27776.0 343.11676 98147.0 345.133301 25483.0 347.111572 7255.0 350.654694 3669.0 351.142792 19709.0 353.09903 16201.0 361.127563 234971.0 363.143097 12192.0 371.11264 44530.0 379.138275 239021.0 389.122253 108164.0 407.132446 122572.0 425.143341 1224845.0 443.154053 688706.0 443.21167 9584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112655 PEPMASS=847.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208215 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8?,9+,10+,11+,15-,17+,18+,19-,20?/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-LAGDTLNISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112655 SCANS=10221 66.100922 5204.0 66.210388 5185.0 69.034332 37178.0 71.049927 5238.0 72.992767 328766.0 73.02919 40760.0 85.029167 21364.0 92.384567 5358.0 97.029381 59773.0 99.045273 7218.0 111.439911 4447.0 113.024406 919289.0 114.522713 5128.0 125.02433 1096699.0 141.01947 113575.0 143.034958 37303.0 149.060898 8747.0 165.05632 6093.0 174.032669 21075.0 177.128372 5060.0 179.107788 40514.0 181.123154 9013.0 193.123245 7524.0 197.117874 5256.0 204.115723 18722.0 207.102173 6895.0 208.010727 26213.0 209.045654 31610.0 209.118515 5990.0 215.143845 23146.0 217.158905 5436.0 225.113434 7086.0 231.102783 57228.0 231.138657 10239.0 232.109909 61337.0 233.154587 11123.0 243.138596 63217.0 247.133865 9443.0 249.113907 21213.0 249.152237 5458.0 250.026199 4979.0 259.134674 24594.0 261.149292 130412.0 263.130554 7120.0 269.119232 5736.0 275.129456 29098.0 277.14444 22595.0 281.104126 6723.0 287.129303 93503.0 303.122711 6635.0 305.139343 90560.0 307.117462 40025.0 321.135315 5096.0 323.149902 11685.0 349.089172 7151.0 349.129486 145763.0 367.139954 3769347.0 379.139954 4958.0 395.134827 556096.0 405.119781 6697.0 423.129974 4283443.0 451.413391 5493.0 455.990417 5021.0 834.361755 4833.0 847.267517 2505602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112656 PEPMASS=447.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208215 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8?,9+,10+,11+,15-,17+,18+,19-,20?/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-LAGDTLNISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112656 SCANS=10222 59.344879 3137.0 62.989559 2728.0 75.087669 2773.0 81.063263 2915.0 162.61525 3053.0 208.381897 5391.0 208.40625 12657.0 403.131287 3210.0 447.125458 4693433.0 465.136719 4932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112657 PEPMASS=490.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=VORGUCVYCYKOLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112657 SCANS=10223 54.244148 2840.0 62.65567 2759.0 66.743317 3142.0 91.667809 2551.0 104.285439 2829.0 105.979347 3345.0 116.050453 3653.0 126.011497 43486.0 128.050156 6597.0 130.066254 15161.0 132.04451 4196.0 134.060837 2787.0 144.045395 37284.0 156.070114 5445.0 158.048447 20926.0 158.061218 34444.0 160.040359 6438.0 169.0784 3295.0 176.071335 4756.0 184.040283 31911.0 196.460602 2955.0 202.051575 10559.0 235.239655 2717.0 245.10997 3285.0 247.1241 93690.0 261.102722 29830.0 263.11969 10646.0 277.098083 24920.0 291.114166 15984.0 311.058868 69296.0 317.092468 21210.0 323.103058 27500.0 421.839111 3554.0 444.111908 998145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112658 PEPMASS=444.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=VORGUCVYCYKOLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112658 SCANS=10224 66.742653 4596.0 73.323967 3121.0 73.952263 3852.0 78.097832 3021.0 82.396431 3159.0 92.049797 14452.0 102.034927 6631.0 103.149193 3057.0 104.050163 14243.0 115.054932 5889.0 116.042587 3647.0 116.050423 69875.0 118.029266 6165.0 118.065643 4108.0 126.011398 246024.0 128.040634 5397.0 128.050369 117522.0 130.055206 4704.0 130.065918 130206.0 132.04538 39129.0 142.029449 3556.0 142.065842 27109.0 143.061035 24684.0 144.045151 235951.0 144.081177 18050.0 146.024033 5150.0 148.075974 6806.0 156.069183 46383.0 158.047531 155076.0 158.060577 294338.0 159.984436 3538.0 160.039993 63891.0 168.02272 12199.0 169.07666 33368.0 172.039856 26027.0 176.071152 55855.0 182.049545 3766.0 184.040024 202018.0 186.055298 21575.0 187.051361 4073.0 202.050491 62121.0 206.097733 4170.0 211.830353 3548.0 212.151276 3415.0 228.030273 5968.0 231.09201 7335.0 232.100449 7198.0 245.107986 41241.0 247.123703 685928.0 248.106003 5753.0 249.103546 22597.0 261.103027 178563.0 263.119202 64999.0 274.085297 3478.0 275.081818 6755.0 277.09787 234009.0 279.113953 3594.0 291.076782 5994.0 291.11377 176895.0 293.093353 25523.0 311.059021 914242.0 317.092682 189217.0 317.128723 4025.0 323.103424 414491.0 335.101105 4831.0 355.048004 7179.0 386.1091 3594.0 401.104889 14289.0 444.11203 4191103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112659 PEPMASS=446.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=VORGUCVYCYKOLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112659 SCANS=10225 69.239067 3003.0 69.633087 2609.0 73.946091 2851.0 91.054329 625063.0 101.023743 2909.0 136.197586 3441.0 147.441345 2827.0 158.059509 3870.0 180.080322 31936.0 199.049911 3009.0 206.059402 4567.0 218.095993 90388.0 220.112442 3550.0 232.075882 4471.0 233.107468 18634.0 261.102356 18932.0 279.112274 28545.0 291.081818 4798.0 291.112061 411136.0 319.107086 2251258.0 332.138214 21558.0 374.192535 3178.0 446.126892 3684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112660 PEPMASS=468.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=VORGUCVYCYKOLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112660 SCANS=10226 53.77108 2595.0 57.858761 2858.0 58.984489 2396.0 61.497589 3165.0 91.054008 20026.0 124.594101 2890.0 195.948639 2975.0 210.185028 4808.0 216.781845 3124.0 319.105865 4471.0 353.500702 3291.0 450.097046 10959.0 468.107727 3443619.0 486.114746 10250.0 490.091034 4291.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112661 PEPMASS=225.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl Jasmonate (Mixiture of isomers) CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC=CCC1C(=O)CCC1CC(=O)OC INCHI=InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11?/m1/s1 INCHIAUX=GEWDNTWNSAZUDX-NFJWQWPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112661 SCANS=10227 55.054779 2439.0 57.070431 2137.0 67.039467 1993.0 67.05468 4058.0 69.070259 11037.0 75.044594 3800.0 81.070168 13147.0 83.049469 2482.0 84.960083 2560.0 85.065048 10131.0 91.054291 20730.0 93.070152 25315.0 95.04921 3759.0 95.085327 3845.0 101.949913 2765.0 105.070061 31996.0 107.085381 10409.0 109.064987 22149.0 109.101181 3122.0 119.085533 10324.0 121.100723 8449.0 123.080353 4195.0 123.116737 9261.0 131.085449 15028.0 133.10112 230650.0 137.059723 9053.0 137.13324 2570.0 147.116745 214052.0 147.233307 2545.0 149.095947 9398.0 151.074997 16440.0 151.11171 270765.0 152.088043 2483.0 153.959167 2222.0 154.959595 4896.0 156.975861 10562.0 157.100891 3380.0 160.987305 4207.0 165.006668 4887.0 165.090744 2270.0 165.127472 30313.0 166.065399 12073.0 169.085892 39851.0 175.111618 57520.0 178.958069 4610.0 178.977798 8192.0 183.091492 21186.0 184.967697 2628.0 193.101776 3685.0 193.122101 72628.0 200.972275 3350.0 201.973175 32616.0 201.994644 20589.0 207.137741 90923.0 225.090408 5240.0 225.145294 131654.0 225.198669 4882.0 330.087708 2402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112662 PEPMASS=207.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl Jasmonate (Mixiture of isomers) CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC=CCC1C(=O)CCC1CC(=O)OC INCHI=InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11?/m1/s1 INCHIAUX=GEWDNTWNSAZUDX-NFJWQWPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112662 SCANS=10228 55.054771 5250.0 56.965389 4789.0 66.733353 3446.0 67.054741 13325.0 67.330467 2502.0 69.070229 24602.0 75.044411 4979.0 79.054443 48700.0 81.070183 11248.0 91.054329 246073.0 93.069946 26503.0 105.069862 279263.0 107.085503 20074.0 109.065109 3699.0 115.964333 22936.0 117.06987 5237.0 118.63665 2607.0 119.08551 163332.0 123.07975 3429.0 129.069901 11912.0 131.085587 100400.0 133.101196 1711555.0 133.97493 3614.0 139.075333 11460.0 145.101562 3587.0 147.116806 1766114.0 151.075455 17308.0 153.959457 3881.0 155.976349 3242.0 157.101151 25428.0 163.962418 4840.0 165.091278 17373.0 165.127411 19976.0 165.469101 2990.0 175.11174 331958.0 179.141891 4613.0 183.983154 4754.0 184.001511 5677.0 187.075714 2589.0 189.127579 24213.0 199.783783 2875.0 207.099976 21177.0 207.137833 500699.0 210.095795 2500.0 221.692886 3154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112663 PEPMASS=542.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO6/c1-5-35-22-13-17(10-19(28)26(22)31)24-23(27(32)34-4)14(2)29-20-11-16(12-21(30)25(20)24)15-6-8-18(33-3)9-7-15/h6-10,13,16,24,29,31H,5,11-12H2,1-4H3 INCHIAUX=WFHOTQAGTMXRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112663 SCANS=10229 86.57238 3531.0 102.148216 3559.0 107.074348 3339.0 120.948036 3141.0 121.06488 3120.0 149.047134 12815.0 160.039139 50781.0 164.070328 74977.0 186.05455 5514.0 190.085999 17842.0 192.065262 907197.0 218.08107 75367.0 220.646027 3247.0 236.091843 4616.0 294.112305 26315.0 311.116302 7366.0 326.138062 4514260.0 327.670013 3817.0 510.088898 24644.0 542.115662 161040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112664 PEPMASS=540.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO6/c1-5-35-22-13-17(10-19(28)26(22)31)24-23(27(32)34-4)14(2)29-20-11-16(12-21(30)25(20)24)15-6-8-18(33-3)9-7-15/h6-10,13,16,24,29,31H,5,11-12H2,1-4H3 INCHIAUX=WFHOTQAGTMXRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112664 SCANS=10230 50.132648 2597.0 51.18964 3080.0 60.794079 2750.0 66.041672 2855.0 74.632317 3045.0 78.918663 596269.0 82.408791 3229.0 116.309921 3378.0 136.131775 3306.0 136.2258 3192.0 164.071854 14320.0 185.423904 3181.0 185.932297 272132.0 186.940094 174361.0 186.958939 5845.0 214.971466 102347.0 216.0672 17125.0 236.394714 2681.0 248.109756 6290.0 264.102051 4449.0 266.118896 4037.0 290.239441 3044.0 292.096527 2880.0 294.078125 13241.0 308.09314 7054.0 309.100677 22286.0 324.081635 6067.0 324.124237 153395.0 371.114075 3262.0 397.650421 3203.0 399.111664 4377.0 452.047424 4512.0 464.010651 6872.0 540.103027 1578903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112665 PEPMASS=564.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO6/c1-5-35-22-13-17(10-19(28)26(22)31)24-23(27(32)34-4)14(2)29-20-11-16(12-21(30)25(20)24)15-6-8-18(33-3)9-7-15/h6-10,13,16,24,29,31H,5,11-12H2,1-4H3 INCHIAUX=WFHOTQAGTMXRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112665 SCANS=10231 65.588829 3122.0 66.478699 3026.0 209.698944 6728.0 279.017944 2822.0 308.600677 3081.0 410.858002 3193.0 549.072388 3316.0 564.098511 2902713.0 582.115051 3825.0 592.213135 3328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112666 PEPMASS=586.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO6/c1-5-35-22-13-17(10-19(28)26(22)31)24-23(27(32)34-4)14(2)29-20-11-16(12-21(30)25(20)24)15-6-8-18(33-3)9-7-15/h6-10,13,16,24,29,31H,5,11-12H2,1-4H3 INCHIAUX=WFHOTQAGTMXRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112666 SCANS=10232 53.446678 2491.0 73.964241 3163.0 75.605141 2428.0 78.918648 31492.0 79.434189 2626.0 120.106506 2838.0 143.974579 2828.0 179.015259 2355.0 185.932266 14392.0 186.939926 4277.0 198.588028 2700.0 204.592484 2822.0 207.581757 4911.0 207.605896 16109.0 303.22171 5051.0 324.125671 5577.0 540.102661 147658.0 595.710083 2723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112667 PEPMASS=462.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methyl hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H16BrN5O3S/c1-9-12(22-17(27-9)11-6-10(19)4-5-13(11)26-3)7-28-18-23-14-15(24(18)2)20-8-21-16(14)25/h4-6,8H,7H2,1-3H3,(H,20,21,25) INCHIAUX=VRRWXFFDSPNQFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112667 SCANS=10233 69.033813 29131.0 82.396027 5268.0 92.374161 6766.0 104.280991 4508.0 117.334618 3806.0 126.091438 3864.0 131.048462 5454.0 132.05661 45521.0 133.051712 18654.0 146.071701 5154.0 158.059464 21453.0 159.067749 131264.0 172.075073 3657.0 173.083679 7077.0 178.880417 4809.0 183.033279 25842.0 184.075912 33751.0 184.959488 101066.0 196.94725 6709.0 200.07045 8862.0 201.077103 6952.0 208.959351 48546.0 210.977524 6325.0 211.97023 793391.0 222.975662 28391.0 223.607117 4360.0 229.979721 5723.0 236.976425 7512.0 237.985687 200679.0 249.985001 30944.0 250.967941 5895.0 264.972992 17547.0 278.788177 13279.0 279.996246 12013849.0 281.214294 8749.0 321.022705 123399.0 340.053925 5885.0 462.022095 5852941.0 464.598419 5417.0 492.786499 4445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112668 PEPMASS=484.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methyl hydropurin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H16BrN5O3S/c1-9-12(22-17(27-9)11-6-10(19)4-5-13(11)26-3)7-28-18-23-14-15(24(18)2)20-8-21-16(14)25/h4-6,8H,7H2,1-3H3,(H,20,21,25) INCHIAUX=VRRWXFFDSPNQFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112668 SCANS=10234 73.952713 3555.0 86.929199 3928.0 88.462936 3836.0 92.372276 3210.0 92.378967 5978.0 104.285461 3770.0 117.72583 3650.0 118.232239 3216.0 132.05809 3952.0 159.06749 22583.0 166.028687 4132.0 177.454269 3726.0 184.959198 5047.0 204.007416 234850.0 204.029068 8963.0 205.015152 726442.0 211.970154 95775.0 237.985672 31610.0 279.996155 1561993.0 287.962524 93653.0 312.380737 3661.0 334.978516 5451.0 468.980713 294625.0 484.00415 8966250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112669 PEPMASS=460.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methyl hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H16BrN5O3S/c1-9-12(22-17(27-9)11-6-10(19)4-5-13(11)26-3)7-28-18-23-14-15(24(18)2)20-8-21-16(14)25/h4-6,8H,7H2,1-3H3,(H,20,21,25) INCHIAUX=VRRWXFFDSPNQFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112669 SCANS=10235 70.804787 2665.0 78.219917 2958.0 82.39624 3584.0 91.002228 2674.0 92.377403 4027.0 104.614281 2865.0 136.209351 2926.0 147.031738 4667.0 149.04686 82020.0 179.003403 40639.0 180.011246 2474630.0 181.018997 437389.0 195.034531 249825.0 259.992157 3471.0 262.077728 12257.0 263.967346 26483.0 311.606842 3100.0 373.961182 4035.0 416.996918 4861.0 418.101105 3091.0 460.008545 774529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112670 PEPMASS=493.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(1E)-2-(2-hydroxy-2,2-diphenylacetylamino)-2-azavinyl]phenyl 2H-benzo[3,4-d ]1,3-dioxolane-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1cccc(C=NN=C(O)C(O)(c2ccccc2)c2ccccc2)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C29H22N2O6/c32-27(21-14-15-25-26(17-21)36-19-35-25)37-24-13-7-8-20(16-24)18-30-31-28(33)29(34,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,34H,19H2,(H,31,33)/b30-18+ INCHIAUX=GRZMUUNUNHRNAD-UXHLAJHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112670 SCANS=10236 66.747871 3149.0 92.384552 2476.0 93.034286 12542.0 101.227837 2645.0 105.022018 4727.0 112.985367 4235.0 113.481552 2962.0 117.032738 3074.0 118.029907 72186.0 120.044868 2974.0 121.029297 12730.0 128.146347 2615.0 129.136276 2769.0 133.016739 2856.0 134.048141 3344.0 136.220795 3829.0 159.533585 2585.0 161.035614 59786.0 164.03537 17904.0 165.019348 36632.0 181.066208 3268.0 183.082336 26390.0 211.077225 3137.0 225.055176 28176.0 237.066483 5755.0 239.083527 5136.0 253.050888 21500.0 255.066803 14566.0 265.061829 61895.0 266.04538 10246.0 283.07254 478907.0 320.880127 3159.0 398.638458 3493.0 492.983307 18876.0 493.140747 663745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112671 PEPMASS=517.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(1E)-2-(2-hydroxy-2,2-diphenylacetylamino)-2-azavinyl]phenyl 2H-benzo[3,4-d ]1,3-dioxolane-5-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1cccc(C=NN=C(O)C(O)(c2ccccc2)c2ccccc2)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C29H22N2O6/c32-27(21-14-15-25-26(17-21)36-19-35-25)37-24-13-7-8-20(16-24)18-30-31-28(33)29(34,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,34H,19H2,(H,31,33)/b30-18+ INCHIAUX=GRZMUUNUNHRNAD-UXHLAJHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112671 SCANS=10237 52.913589 2885.0 59.3437 2557.0 62.252892 3051.0 63.78524 2564.0 64.608597 2461.0 72.478409 3004.0 77.618263 2596.0 79.548683 2568.0 82.391418 2701.0 82.590759 2556.0 89.03875 161588.0 92.369781 3681.0 104.276573 3382.0 111.020477 105260.0 118.643471 2901.0 136.197739 3680.0 157.955948 3395.0 230.055679 3075.0 231.065277 29430.0 232.07309 28472.0 249.038376 3148.0 262.51535 3681.0 277.046692 121794.0 305.052765 95485.0 307.069885 3601.0 499.039703 6520.0 499.126099 486486.0 517.136658 1856610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112672 PEPMASS=495.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(1E)-2-(2-hydroxy-2,2-diphenylacetylamino)-2-azavinyl]phenyl 2H-benzo[3,4-d ]1,3-dioxolane-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1cccc(C=NN=C(O)C(O)(c2ccccc2)c2ccccc2)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C29H22N2O6/c32-27(21-14-15-25-26(17-21)36-19-35-25)37-24-13-7-8-20(16-24)18-30-31-28(33)29(34,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,34H,19H2,(H,31,33)/b30-18+ INCHIAUX=GRZMUUNUNHRNAD-UXHLAJHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112672 SCANS=10238 68.193764 2897.0 68.998131 2430.0 92.374474 3127.0 104.049477 14013.0 115.934776 2810.0 132.044373 13310.0 149.023254 394414.0 165.070389 14864.0 167.085327 53888.0 180.080399 35050.0 182.096207 48541.0 208.075439 102090.0 209.083267 45347.0 210.090134 3547.0 270.07608 11922.0 307.701294 2911.0 334.528259 2768.0 449.148682 243341.0 461.889679 2744.0 477.143738 511635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112673 PEPMASS=987.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(1E)-2-(2-hydroxy-2,2-diphenylacetylamino)-2-azavinyl]phenyl 2H-benzo[3,4-d ]1,3-dioxolane-5-carboxylate CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1cccc(C=NN=C(O)C(O)(c2ccccc2)c2ccccc2)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C29H22N2O6/c32-27(21-14-15-25-26(17-21)36-19-35-25)37-24-13-7-8-20(16-24)18-30-31-28(33)29(34,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,34H,19H2,(H,31,33)/b30-18+ INCHIAUX=GRZMUUNUNHRNAD-UXHLAJHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112673 SCANS=10239 93.034401 8219.0 101.741814 4128.0 102.956993 6143.0 105.022018 4693.0 109.030144 4835.0 116.014183 6001.0 118.029892 121775.0 121.029587 18912.0 132.360519 4334.0 137.85289 4194.0 145.410446 4153.0 156.10022 4515.0 161.035645 110797.0 164.035065 31721.0 165.019211 56565.0 181.066528 6710.0 183.081497 31777.0 206.80426 4569.0 225.055771 52180.0 227.073013 5603.0 237.067413 7732.0 238.050095 4879.0 239.08194 6844.0 253.050858 25973.0 255.06694 30025.0 265.061981 131089.0 266.045837 7091.0 283.072571 668461.0 493.14093 2607278.0 570.541016 4790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112674 PEPMASS=408.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=JYCNUTVEFWCQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112674 SCANS=10240 68.049896 4860.0 86.061058 241023.0 86.067062 7703.0 104.296463 3787.0 110.033333 4251.0 110.041283 102424.0 116.050346 7517.0 116.456444 3249.0 128.050735 215350.0 128.060806 7223.0 130.066086 43512.0 132.627975 3626.0 142.065445 4295.0 144.045395 42548.0 146.060822 4158.0 148.295441 2925.0 156.045761 46265.0 156.081665 17207.0 157.03862 5518.0 157.053268 171253.0 158.024963 48848.0 158.061157 136320.0 172.040298 99005.0 172.426956 3273.0 174.056046 75281.0 176.035278 23301.0 183.091644 4730.0 184.040436 588993.0 185.048019 52520.0 202.050949 94969.0 202.070908 4855.0 208.327438 14690.0 214.892059 2815.0 228.103088 13112.0 229.098129 118785.0 229.12381 4094.0 243.113953 95095.0 245.093369 34433.0 257.093414 428594.0 259.387238 3115.0 271.1091 666250.0 273.088409 192446.0 297.088165 447079.0 301.128754 3487.0 315.100586 4268.0 380.142365 3949.0 408.137115 4010585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112675 PEPMASS=410.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=JYCNUTVEFWCQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112675 SCANS=10241 66.111763 2839.0 82.396301 3404.0 83.976181 2580.0 87.153023 2891.0 92.376373 3098.0 93.58152 2883.0 100.075706 20992.0 104.302872 2763.0 114.054863 13534.0 158.059097 4106.0 186.05542 19869.0 192.932312 2611.0 208.327316 9503.0 227.117126 4208.0 229.930862 2749.0 243.110886 4501.0 259.107452 71054.0 267.73291 3765.0 271.107361 364585.0 299.102295 1082643.0 303.22113 3284.0 312.134003 3824.0 337.544617 2623.0 414.534698 2774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112676 PEPMASS=454.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=JYCNUTVEFWCQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112676 SCANS=10242 50.056801 2642.0 61.918781 2405.0 86.061203 5746.0 89.255219 2327.0 92.393707 2248.0 93.842079 2338.0 104.306808 3438.0 106.720428 2263.0 110.633797 2328.0 112.986351 2842.0 120.616531 2890.0 128.050995 3053.0 157.054047 3586.0 158.062042 3555.0 184.039978 17595.0 257.093872 11832.0 271.10968 15623.0 281.627716 3081.0 292.130615 2845.0 297.088989 4411.0 408.136627 203887.0 466.735382 2892.0 470.056061 2533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112677 PEPMASS=432.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=JYCNUTVEFWCQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112677 SCANS=10243 66.745262 3477.0 66.913528 2389.0 71.568733 2683.0 104.288872 3042.0 229.15834 3044.0 259.110077 3072.0 271.107269 11373.0 299.102753 5521.0 335.095947 4444.0 347.079346 5258.0 392.141937 2741.0 423.714966 2950.0 432.132416 2512896.0 432.635406 4217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112678 PEPMASS=263.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cinoxacin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) INCHIAUX=VDUWPHTZYNWKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112678 SCANS=10244 64.616333 2678.0 66.730537 3098.0 71.455063 2734.0 110.211563 3745.0 120.996078 2784.0 123.122818 3253.0 161.034134 14577.0 189.029236 301731.0 207.039734 56117.0 217.060516 1476604.0 219.076508 33515.0 235.035034 31413.0 235.070755 217987.0 244.937698 3842.0 244.972397 5639.0 245.055023 113525.0 263.065826 8095954.0 264.071228 3533.0 264.171265 4141.0 265.07193 6226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112679 PEPMASS=285.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cinoxacin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) INCHIAUX=VDUWPHTZYNWKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112679 SCANS=10245 50.075371 2727.0 64.232109 2282.0 66.726662 2694.0 73.078423 2652.0 79.247177 2611.0 92.356651 2589.0 92.600037 2714.0 96.09481 2363.0 138.713898 2347.0 235.044006 3097.0 241.058105 585741.0 244.049255 14630.0 253.054901 4401.0 257.042725 7478.0 265.045197 10189.0 274.051239 21612.0 285.047852 2161057.0 303.05835 3517.0 472.373322 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112680 PEPMASS=429.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxaz aperhydroin-6-yl))propanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-12-13(2)22-21(25-19(27)11-31-22)14(3)20(12)24-18(26)8-7-15-9-16(28-4)23(30-6)17(10-15)29-5/h9-10H,7-8,11H2,1-6H3,(H,24,26)(H,25,27) INCHIAUX=VSIXMOORJJANLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112680 SCANS=10246 62.36504 2991.0 62.794022 3321.0 73.280746 3242.0 79.054352 3588.0 105.069817 8055.0 118.669167 3996.0 133.064667 3369.0 135.080231 18872.0 140.923264 3649.0 148.052139 25417.0 150.067413 51949.0 151.075333 6451.0 157.994415 4059.0 162.091339 20217.0 165.090714 392120.0 166.062515 39783.0 167.069489 6234.0 179.070511 7365.0 180.078049 18918.0 181.08577 4564153.0 190.062668 58652.0 190.086121 80176.0 191.068771 38027.0 192.089157 50869.0 193.049438 17329.0 193.086288 20317.0 195.101151 88312.0 205.096954 172514.0 206.105499 21707.0 207.112625 620340.0 208.073151 74464.0 208.095245 9742.0 218.069382 6623.0 223.096268 3961784.0 232.096893 6311.0 233.09166 60002.0 328.238617 4041.0 384.176727 4383.0 397.174805 73791.0 411.192078 6836.0 412.174225 14660.0 429.201263 2674252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112681 PEPMASS=427.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxaz aperhydroin-6-yl))propanamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-12-13(2)22-21(25-19(27)11-31-22)14(3)20(12)24-18(26)8-7-15-9-16(28-4)23(30-6)17(10-15)29-5/h9-10H,7-8,11H2,1-6H3,(H,24,26)(H,25,27) INCHIAUX=VSIXMOORJJANLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112681 SCANS=10247 50.483978 3546.0 92.940407 3248.0 107.049637 4537.0 128.766891 3171.0 135.045029 3857.0 136.076492 17151.0 148.411606 2920.0 149.060364 3814.0 150.03186 33141.0 151.039825 119137.0 159.091873 4243.0 162.077698 5402.0 162.092239 124023.0 163.087494 891297.0 164.047852 52282.0 165.055344 148158.0 176.094589 3101.0 177.103119 31717.0 179.071106 153873.0 185.084595 5069.0 186.08017 24342.0 187.086563 4854.0 188.072495 6260.0 189.065308 23722.0 189.079437 50524.0 190.072113 26860.0 190.090912 5616.0 191.034775 10983.0 191.081802 4993.0 201.06662 3549.0 201.753204 3401.0 203.082932 6278.0 204.090012 89627.0 205.098083 153952.0 207.066345 5890.0 215.058334 13200.0 218.068253 3478.0 219.115662 5478.0 231.07753 89699.0 232.085434 44852.0 233.877945 3500.0 236.080673 7817.0 246.101517 7490.0 260.081818 4894.0 352.144775 5322.0 366.170563 34035.0 367.166748 136024.0 368.144073 3734.0 379.133057 4914.0 384.182007 30580.0 385.176697 74689.0 397.137848 42315.0 399.192139 32808.0 409.178253 33185.0 411.155334 7794.0 412.164032 58514.0 424.882538 5781.0 427.187805 4432585.0 429.507111 6326.0 442.738708 3296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112682 PEPMASS=473.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxaz aperhydroin-6-yl))propanamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-12-13(2)22-21(25-19(27)11-31-22)14(3)20(12)24-18(26)8-7-15-9-16(28-4)23(30-6)17(10-15)29-5/h9-10H,7-8,11H2,1-6H3,(H,24,26)(H,25,27) INCHIAUX=VSIXMOORJJANLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112682 SCANS=10248 59.176418 2662.0 78.61515 2946.0 104.31945 3095.0 118.686073 2583.0 138.8992 2681.0 151.040237 33116.0 162.092667 40795.0 163.087769 194381.0 164.047165 4410.0 165.05571 38729.0 179.071457 27766.0 189.080627 4843.0 190.072449 4631.0 191.035141 2722.0 204.090103 18023.0 205.098907 37724.0 210.022736 5971.0 231.077301 24285.0 232.085052 4354.0 268.869751 2850.0 287.759308 3373.0 366.171783 10879.0 367.167297 46905.0 384.179871 10542.0 385.176178 32554.0 397.139465 12108.0 399.191559 15560.0 409.175629 11095.0 411.152954 3693.0 412.165283 12289.0 427.187469 1624226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112683 PEPMASS=451.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxaz aperhydroin-6-yl))propanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-12-13(2)22-21(25-19(27)11-31-22)14(3)20(12)24-18(26)8-7-15-9-16(28-4)23(30-6)17(10-15)29-5/h9-10H,7-8,11H2,1-6H3,(H,24,26)(H,25,27) INCHIAUX=VSIXMOORJJANLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112683 SCANS=10249 73.306183 2877.0 81.393318 2810.0 88.41552 3314.0 162.592773 3141.0 185.445847 3217.0 212.068375 4962.0 222.898315 2988.0 267.030701 3713.0 288.996246 2896.0 408.177185 17548.0 409.172211 59904.0 436.161133 12941.0 451.183319 4601852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112684 PEPMASS=629.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112684 SCANS=10250 54.460011 4603.0 58.005138 23772.0 59.013359 224353.0 69.034264 34051.0 71.013519 115102.0 72.992828 28412.0 73.029213 41237.0 83.013092 25089.0 83.049263 4173.0 85.029297 54880.0 89.02433 109157.0 95.049889 7443.0 97.029503 5439.0 101.024353 96294.0 103.032883 5760.0 103.039993 96739.0 103.639603 3769.0 119.035156 29176.0 123.044479 21230.0 123.081596 5494.0 127.039383 20640.0 133.103363 3826.0 135.081879 31962.0 145.050217 18754.0 149.060104 5979.0 160.088943 8687.0 161.096497 20692.0 163.061295 85163.0 177.05629 37879.0 177.090973 4915.0 178.063354 23332.0 179.07135 228568.0 193.141098 3877.0 225.127716 9390.0 232.315323 4104.0 240.36882 4086.0 247.150192 46040.0 257.154144 18020.0 269.154633 24776.0 273.164032 20768.0 275.12912 4621.0 283.170258 7984.0 288.858856 4034.0 289.158386 7279.0 291.140289 5329.0 291.175537 88032.0 295.17038 15102.0 303.173737 4295.0 309.186127 119219.0 311.202148 5143.0 313.142975 9375.0 313.180084 4450.0 319.156769 26913.0 321.18573 21191.0 327.197021 49182.0 331.154938 64613.0 335.165588 93080.0 339.196991 19034.0 345.169983 31536.0 353.176208 243461.0 357.171509 22332.0 365.173553 8582.0 371.186584 616809.0 375.180969 17711.0 383.186707 45876.0 389.195831 14573.0 393.227478 29486.0 401.197021 100527.0 419.207703 767039.0 437.218475 341579.0 459.223572 16861.0 565.25708 5534.0 583.276794 5745832.0 584.279846 19431.0 614.873352 5889.0 629.282043 1618281.0 630.292114 5036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112685 PEPMASS=629.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112685 SCANS=10251 58.005619 22337.0 59.01339 241093.0 69.034058 29049.0 70.81826 4051.0 71.013527 86978.0 72.992752 30143.0 73.029182 33454.0 73.943604 3819.0 77.931267 3938.0 83.013779 22146.0 83.050148 6888.0 85.029259 62838.0 87.008797 6301.0 89.024239 127205.0 92.362419 5488.0 95.050003 5362.0 101.024399 88568.0 103.040047 95967.0 109.029213 5672.0 119.03508 33019.0 121.066521 4664.0 123.045486 17703.0 123.08123 5492.0 127.040314 8065.0 135.081787 31569.0 137.060822 6707.0 145.051224 25668.0 149.06131 9277.0 159.082306 5258.0 160.089645 8248.0 161.097488 19617.0 163.061172 72469.0 163.075638 4386.0 177.056351 28833.0 178.064072 28450.0 179.071518 212602.0 179.108826 5832.0 211.893677 5365.0 221.081909 7758.0 225.128189 7868.0 227.108826 4436.0 247.150711 34600.0 251.144318 8977.0 251.732437 3791.0 257.155579 18265.0 269.153625 28537.0 273.165863 21976.0 277.161133 4327.0 283.172211 7921.0 291.175507 90349.0 293.193298 4373.0 295.171082 14971.0 309.14682 6238.0 309.185638 98186.0 311.202332 6621.0 313.181427 4466.0 319.155914 23106.0 321.188232 19561.0 327.196228 43081.0 331.155884 58440.0 335.16571 86463.0 339.198608 15397.0 345.170776 29651.0 353.175903 249891.0 357.170197 29041.0 365.175598 9147.0 371.186554 614357.0 373.20343 3638.0 375.178253 13071.0 383.187164 51084.0 389.198151 19185.0 393.229156 21007.0 401.196808 93774.0 419.207825 713745.0 437.218384 312184.0 459.226807 17087.0 579.608154 5647.0 583.276917 5356461.0 584.278809 27686.0 629.282043 1672367.0 630.287231 4823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112686 PEPMASS=607.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112686 SCANS=10252 55.982121 3102.0 58.53183 4093.0 63.508541 3022.0 69.070869 3166.0 70.262703 3441.0 70.521172 3139.0 71.430817 3089.0 73.942352 3679.0 75.637604 3525.0 88.616966 3676.0 116.469887 3306.0 118.641861 4414.0 172.87027 3930.0 191.147903 3502.0 215.296661 4114.0 387.095825 4118.0 461.211456 29143.0 589.262268 5593.0 603.407776 7201.0 607.27124 7450837.0 608.691589 4043.0 623.08667 4014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112687 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112687 SCANS=10253 55.054531 7919.0 57.03371 16834.0 58.817749 3093.0 67.054451 4120.0 71.049438 125546.0 73.028358 4257.0 75.044243 17191.0 79.054337 4399.0 81.069893 7832.0 83.049294 77525.0 85.028549 201926.0 91.054092 6604.0 92.373993 3559.0 93.069733 7865.0 105.069397 22071.0 107.08519 14541.0 109.026657 3488.0 109.064201 4097.0 111.044029 64187.0 111.909561 3807.0 117.069687 38295.0 118.160393 3793.0 119.085037 23340.0 121.100891 5142.0 125.059349 17477.0 129.054459 159653.0 129.069748 41651.0 131.085342 60465.0 133.100754 21414.0 133.570648 3855.0 135.080139 7126.0 136.147995 3503.0 141.058197 5903.0 141.069733 77640.0 143.085464 82607.0 145.064499 5891.0 145.101151 59708.0 147.064819 34704.0 147.080215 16940.0 147.116714 4803.0 149.095993 7948.0 153.054108 17154.0 155.070221 7958.0 155.0849 43404.0 157.100998 352634.0 159.080093 33809.0 159.116409 50107.0 161.095413 19355.0 163.074768 18144.0 163.111221 5826.0 165.091217 6674.0 167.085007 19286.0 169.100769 49957.0 171.079788 21026.0 171.116348 22506.0 173.095306 8601.0 175.0755 4473.0 175.110794 6006.0 177.090393 20418.0 179.10585 6025.0 181.084625 17759.0 181.101044 35581.0 183.11647 23982.0 185.096176 6950.0 185.132111 6346.0 187.111786 35144.0 189.090302 20272.0 191.084961 5656.0 191.106323 3706.0 193.083679 6099.0 193.100677 14689.0 195.116562 21003.0 197.132111 6041.0 199.110687 15200.0 203.106583 7001.0 205.101822 8033.0 205.121719 5486.0 207.100128 22331.0 207.118423 12092.0 209.094894 3975.0 209.132187 19308.0 211.111755 7701.0 217.099731 6501.0 219.115524 14299.0 221.079987 34199.0 221.132904 8535.0 225.126572 3993.0 227.106079 6546.0 231.116684 6183.0 233.131287 15336.0 235.148071 8145.0 237.126877 7449.0 239.142395 5949.0 245.132309 6731.0 247.147751 15756.0 249.16333 14725.0 253.122131 4877.0 255.135056 4056.0 257.130981 6236.0 259.147614 37725.0 261.163116 7149.0 263.140686 4957.0 263.176697 4078.0 265.157501 5661.0 271.150299 3801.0 273.162781 44356.0 275.178772 18603.0 277.159332 7699.0 281.152771 15694.0 281.28244 3845.0 285.163727 14636.0 287.178406 5138.0 289.15802 4887.0 291.137634 4485.0 291.170288 25167.0 293.153198 6955.0 293.188568 6764.0 295.168976 7276.0 301.157471 28129.0 303.17157 25355.0 305.151733 18773.0 305.187347 10295.0 307.16864 18030.0 309.184387 17288.0 313.15683 8006.0 319.168549 185703.0 321.183655 88027.0 323.163666 26931.0 331.168091 54006.0 333.183624 29850.0 337.179077 422288.0 339.194122 66784.0 341.173096 18281.0 349.179108 234333.0 351.194824 55385.0 355.189514 580003.0 357.205719 21998.0 359.188293 5471.0 367.189392 368520.0 369.205383 93797.0 373.200165 448515.0 385.200165 644365.0 387.215576 14582.0 403.210724 742481.0 421.221039 240190.0 439.231628 407505.0 439.333282 5698.0 447.21579 5835.0 465.22406 21783.0 465.292389 5160.0 477.22818 6776.0 483.239075 8755.0 495.236237 45344.0 501.252106 4116.0 513.248108 73862.0 531.258118 70939.0 549.268738 66710.0 567.279663 74507.0 585.289368 501609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112688 PEPMASS=629.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112688 SCANS=10254 58.006069 4382.0 59.010349 7373.0 59.01403 64245.0 69.034691 6617.0 71.01355 25278.0 72.993217 3552.0 73.0299 13845.0 82.403061 3326.0 83.014221 5593.0 85.030128 16220.0 89.024193 34174.0 92.38636 3516.0 93.90815 3415.0 97.029266 3072.0 101.024529 22451.0 103.04023 25626.0 105.866783 3479.0 109.029991 3396.0 119.036217 14305.0 119.643333 3250.0 135.082703 7613.0 163.062393 14436.0 177.056274 7710.0 178.064331 6250.0 179.071259 61755.0 217.410995 3216.0 238.167648 3126.0 247.150772 12472.0 287.487366 3222.0 291.177032 17709.0 307.001953 3227.0 309.187195 34230.0 313.144806 4109.0 319.154266 3991.0 327.196503 7428.0 331.157654 18162.0 335.164215 22238.0 345.169189 5163.0 353.176086 71143.0 357.170624 6709.0 371.186432 166854.0 383.188232 12698.0 389.195343 4195.0 393.224121 3910.0 401.19754 28799.0 419.207458 210576.0 437.217926 91278.0 441.691132 3377.0 583.276733 1554841.0 584.274536 4039.0 629.282043 483086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112689 PEPMASS=607.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112689 SCANS=10255 54.084881 3195.0 59.382721 3575.0 69.767708 3415.0 92.352013 4279.0 96.316673 3589.0 100.880089 3576.0 111.986526 3219.0 114.051872 4147.0 179.386215 3600.0 263.561005 4198.0 330.372833 4767.0 388.911926 4710.0 461.211731 44471.0 549.258789 4265.0 589.262878 7318.0 603.423401 8227.0 607.271729 10262840.0 611.157166 7561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112690 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112690 SCANS=10256 51.812931 2832.0 57.034 5011.0 60.52739 2920.0 66.730133 3797.0 71.049461 56432.0 73.938118 3473.0 74.007889 3656.0 75.04438 11791.0 77.736969 3481.0 81.070107 5206.0 83.04937 38478.0 85.02858 108450.0 85.034416 3581.0 91.054192 6740.0 98.930672 3565.0 104.265587 5361.0 105.069794 13704.0 107.085548 7566.0 109.064842 3195.0 111.043877 35633.0 117.069641 19405.0 119.085701 14144.0 121.064796 4119.0 125.05954 5798.0 126.177254 3304.0 129.04454 5274.0 129.054398 83458.0 129.069977 18710.0 131.085388 28814.0 133.101181 7100.0 136.188934 4103.0 141.06987 47571.0 143.085693 44687.0 145.101364 24129.0 147.065125 22203.0 147.079697 5648.0 147.116837 3439.0 149.096283 4748.0 153.055161 4112.0 155.070847 3978.0 155.085358 13813.0 157.065399 3487.0 157.101013 174049.0 159.0802 15761.0 159.116837 23575.0 161.096085 12501.0 167.085129 13098.0 169.101212 25737.0 171.116394 3777.0 177.090149 5598.0 179.085602 4773.0 179.105423 3404.0 181.101303 13569.0 182.588913 3933.0 183.116226 6623.0 185.095703 3446.0 185.133087 5016.0 187.11171 20776.0 189.090683 7459.0 191.087311 3508.0 195.11673 7731.0 199.110428 4919.0 207.117447 4702.0 209.133011 6320.0 211.111664 3901.0 212.92186 4666.0 219.11731 4972.0 220.40686 3507.0 221.080856 16509.0 221.133347 7454.0 225.123993 3750.0 233.132523 7465.0 234.440552 3755.0 245.132248 6015.0 259.148193 17177.0 261.460571 3152.0 273.162872 20750.0 275.177734 5500.0 277.158569 3538.0 281.150269 4920.0 285.163574 6013.0 289.159729 3304.0 291.174255 15937.0 295.169373 4100.0 301.158905 14689.0 303.172272 6713.0 305.15329 3572.0 307.170441 3783.0 309.147797 3744.0 309.184265 4861.0 319.168884 91330.0 321.183624 41303.0 323.162476 15207.0 323.203094 3603.0 331.167511 28314.0 333.185699 6553.0 337.179413 224429.0 339.19397 29223.0 341.175934 3662.0 348.967194 3170.0 349.179016 109126.0 349.224823 5088.0 351.193909 32100.0 355.189789 308833.0 357.206482 7658.0 367.189819 179608.0 369.205994 43313.0 373.2005 225074.0 385.200409 324929.0 403.210754 343284.0 421.220795 123595.0 439.232178 180860.0 465.224854 5941.0 493.902252 3408.0 495.239777 25156.0 512.618652 4054.0 513.248779 35518.0 531.258362 33152.0 549.269592 31756.0 567.281067 35790.0 585.290222 266512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112691 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112691 SCANS=10257 53.315399 2895.0 57.033859 3273.0 67.054497 3306.0 71.049561 47727.0 73.849098 2848.0 75.044548 5504.0 79.054237 2921.0 83.049423 21855.0 85.028748 80493.0 89.961838 2714.0 90.625153 3066.0 91.054337 5075.0 93.069763 4450.0 104.27607 4357.0 105.069687 5137.0 111.044258 24248.0 117.069939 14152.0 119.085487 5307.0 125.059608 5093.0 129.05455 61750.0 129.069946 11105.0 129.934906 2741.0 131.085693 14568.0 133.101074 5263.0 141.069412 27022.0 143.085632 31120.0 145.101318 19444.0 147.064804 13030.0 147.078476 3185.0 153.05365 3235.0 155.085709 11923.0 157.101151 125053.0 159.080276 19574.0 159.117035 18466.0 161.096115 7266.0 163.074524 5158.0 167.085968 4877.0 169.101059 17958.0 171.116791 3971.0 173.095612 4243.0 177.090225 7008.0 181.08551 4259.0 181.101059 13380.0 183.116638 4249.0 187.112244 16687.0 189.090469 3820.0 193.101868 4734.0 195.116516 7106.0 199.112503 4837.0 209.132751 4170.0 215.104538 3485.0 221.080643 13609.0 221.13269 3436.0 225.127029 3455.0 227.104996 3129.0 233.133453 7212.0 235.148621 6859.0 237.127762 5152.0 251.575974 3049.0 259.147827 14717.0 273.164368 13690.0 275.178619 6660.0 291.175232 11940.0 293.187439 3707.0 301.15744 7317.0 303.17395 6546.0 307.171631 3274.0 319.168488 64571.0 321.184296 29029.0 323.163605 3888.0 331.167145 23550.0 333.185883 7020.0 337.179382 163967.0 339.195648 17590.0 349.17868 76008.0 351.195892 24505.0 355.190002 195579.0 357.205627 7369.0 367.189758 120731.0 369.205353 31048.0 373.200623 166120.0 385.200531 223178.0 390.651855 4036.0 403.211273 266253.0 421.221283 84730.0 439.232239 141325.0 465.23175 3116.0 495.237061 18594.0 513.246277 29025.0 531.260254 23601.0 549.266663 24300.0 567.277405 23482.0 585.290222 170734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112692 PEPMASS=607.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112692 SCANS=10258 54.508831 2798.0 73.952026 3752.0 96.72998 3453.0 107.77813 3256.0 136.206161 3481.0 224.248138 3117.0 354.197906 3860.0 382.895691 3368.0 395.449371 3377.0 454.681793 3446.0 461.214203 7662.0 520.038757 3395.0 607.272217 3744034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112693 PEPMASS=583.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112693 SCANS=10259 81.033958 5460.0 83.013634 43801.0 83.049599 17256.0 85.02932 152801.0 89.024208 235893.0 92.376221 4443.0 93.846527 4229.0 95.050133 6020.0 97.028801 22811.0 101.024323 236514.0 103.039993 241221.0 104.284554 4493.0 109.028748 17498.0 109.065422 7474.0 111.044708 5609.0 119.034958 95846.0 121.065819 7319.0 123.044708 27684.0 123.081123 18309.0 127.039749 53953.0 133.065399 7969.0 133.102036 17695.0 135.081406 77135.0 136.206863 4236.0 137.059967 7979.0 137.529175 4319.0 145.050461 69905.0 149.060181 28593.0 149.096634 9489.0 151.075897 6694.0 153.091476 20910.0 160.089417 38403.0 161.097824 46084.0 163.061035 244564.0 174.955353 25133.0 175.075394 7660.0 177.055298 85422.0 177.091507 16918.0 178.063202 69514.0 179.071091 475867.0 179.107925 10143.0 191.108063 7579.0 203.071548 6526.0 203.108154 5300.0 205.123215 4940.0 208.317123 9841.0 209.097122 7469.0 213.128647 7865.0 221.08197 25524.0 221.116928 5296.0 225.128265 37136.0 227.108398 5102.0 242.943253 17757.0 243.138412 5180.0 245.121033 4958.0 247.149307 90569.0 251.143875 22629.0 257.155396 45692.0 265.158661 18221.0 267.140167 3711.0 269.154694 55068.0 271.146698 6784.0 273.164917 41416.0 275.128723 10111.0 276.148712 4940.0 277.159363 5723.0 283.170197 39557.0 287.170532 6880.0 289.157806 19871.0 291.175201 246248.0 295.136749 6027.0 295.169556 42629.0 301.180969 6616.0 303.175537 6946.0 309.185822 279913.0 310.933533 6719.0 311.200958 9256.0 313.141968 34807.0 313.180054 23669.0 319.154968 68370.0 321.186523 47933.0 327.158173 11591.0 327.196381 148601.0 331.155029 146829.0 331.196442 9220.0 335.165314 212476.0 339.156738 14483.0 339.197083 71254.0 341.175079 7811.0 345.169464 66079.0 345.20871 5669.0 353.17572 779996.0 355.192719 4847.0 357.167786 56201.0 357.210541 17034.0 365.176147 28646.0 371.186279 1840163.0 373.201691 7465.0 375.176971 46866.0 375.228394 6372.0 378.919037 5373.0 383.186829 150406.0 389.196777 72833.0 393.227539 98711.0 400.599426 4922.0 401.196838 355484.0 403.178192 5357.0 419.20752 2261107.0 437.218048 1074680.0 459.223663 20170.0 539.286194 15278.0 565.267334 27129.0 583.276611 11387578.0 584.280151 27768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112694 PEPMASS=583.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112694 SCANS=10260 58.005562 49637.0 59.013371 347236.0 59.01664 15314.0 60.530281 3849.0 66.791573 3875.0 69.034317 46502.0 71.013527 164601.0 72.992813 52333.0 73.02916 65359.0 81.034233 4219.0 83.01371 43599.0 83.049568 17479.0 85.024277 5961.0 85.029327 107501.0 87.008133 6761.0 89.024261 194822.0 94.216759 3622.0 95.049713 6953.0 97.029053 21823.0 99.008636 4386.0 99.044868 5923.0 101.017273 6152.0 101.024384 154941.0 103.040047 167813.0 109.029343 12784.0 109.065521 7299.0 111.044762 3937.0 115.461357 4584.0 119.035049 66419.0 121.065262 4975.0 122.476952 3762.0 123.045021 33896.0 123.053757 5016.0 123.081009 6716.0 127.040123 29371.0 133.065567 5888.0 133.101501 9104.0 135.081589 54550.0 137.060257 14608.0 145.050797 42417.0 149.060455 18347.0 149.097458 6484.0 153.091705 17504.0 157.960693 4060.0 160.089371 27469.0 161.097565 37605.0 163.061325 158095.0 173.096802 6320.0 174.956177 21318.0 175.076736 7722.0 177.055756 48957.0 177.091064 6724.0 178.06395 33048.0 179.071609 268099.0 203.109344 5073.0 217.12265 5353.0 221.08252 5863.0 225.128448 21359.0 242.942169 7810.0 245.118134 4649.0 247.150101 47428.0 251.143723 18467.0 257.154785 16520.0 265.158752 8595.0 269.153107 33784.0 273.163849 23713.0 283.170074 17436.0 285.188293 4655.0 287.14093 4524.0 289.159119 7599.0 291.139252 7985.0 291.175232 119528.0 295.169006 19222.0 309.146729 7828.0 309.185974 136914.0 310.931519 5768.0 311.203461 5066.0 313.143341 5818.0 313.180695 9092.0 319.154358 32252.0 321.186188 25510.0 327.158173 7107.0 327.196747 73175.0 331.155457 67556.0 335.166077 104395.0 339.19577 24662.0 341.174347 4979.0 345.168671 36127.0 353.175995 463572.0 357.17041 21629.0 365.173035 15470.0 371.186462 983505.0 373.204803 5529.0 375.180817 21382.0 378.915802 6112.0 383.186737 76474.0 389.196594 37482.0 393.226746 42793.0 401.197235 186196.0 419.207764 1404035.0 437.21814 625722.0 459.224396 19006.0 479.724609 4254.0 553.265869 6107.0 565.264221 16088.0 583.276794 5877484.0 584.282166 25386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112695 PEPMASS=583.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112695 SCANS=10261 58.00552 31760.0 59.013351 267757.0 69.034241 36228.0 71.013512 122011.0 72.992706 38513.0 73.029167 47633.0 73.955803 3780.0 79.760727 3524.0 81.034233 3427.0 82.572037 3261.0 83.013573 28279.0 83.050072 8423.0 85.029343 74750.0 86.671677 3759.0 89.024269 156574.0 95.050018 8406.0 97.029449 20265.0 101.024406 118006.0 103.040024 123029.0 103.047737 4001.0 109.029099 5297.0 109.06575 6219.0 111.044434 3571.0 118.657883 3926.0 119.034927 48782.0 121.065857 6108.0 123.045158 19889.0 123.081459 5720.0 127.039597 26654.0 133.06575 7668.0 133.101974 6239.0 135.08168 36977.0 145.050201 37118.0 147.082321 3319.0 149.060745 14877.0 153.092209 8910.0 160.089432 22632.0 161.097061 31626.0 163.06134 125210.0 174.956482 5471.0 177.055435 32383.0 177.092621 7071.0 178.063873 33785.0 179.071518 191000.0 185.397751 4995.0 203.745392 4658.0 213.129318 3450.0 221.0811 4443.0 225.129425 13965.0 237.129684 3276.0 247.149277 36085.0 251.144821 7217.0 257.155212 16919.0 265.158539 4729.0 267.139709 3752.0 269.154388 27225.0 273.165161 17650.0 275.130707 3900.0 277.160034 4629.0 283.170135 15948.0 291.175903 106435.0 295.170563 16033.0 309.186249 98717.0 313.144989 14860.0 313.181885 8662.0 319.155182 29663.0 321.185211 15631.0 327.158264 5677.0 327.196442 60246.0 331.155121 48597.0 335.165131 73346.0 339.196838 17166.0 345.169739 20259.0 353.175995 370479.0 357.170288 15318.0 357.211731 6377.0 365.176819 7138.0 371.186523 770063.0 375.180725 16089.0 383.187378 56431.0 389.197144 19271.0 393.228058 34955.0 401.19696 150816.0 419.207764 1050970.0 437.218323 528627.0 459.225769 5761.0 565.264465 15501.0 583.276917 4601419.0 584.282532 17093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112696 PEPMASS=309.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=salicin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1ccccc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112696 SCANS=10262 53.785049 2495.0 58.960838 6832.0 75.318626 3088.0 84.959572 4397.0 93.772377 3117.0 104.274437 4053.0 136.974289 248261.0 147.041367 19706.0 154.984833 212427.0 170.954422 5490.0 172.995483 25487.0 174.900146 10757.0 185.041824 40999.0 189.419144 2974.0 192.911011 5919.0 212.246292 3547.0 214.987946 231457.0 224.880356 3126.0 230.890213 5864.0 230.960052 22695.0 232.998169 35112.0 248.900757 59337.0 248.971085 200488.0 266.911407 35801.0 266.981537 85255.0 271.986389 5083.0 279.083405 3739.0 309.093872 4286993.0 326.983704 4629.0 334.798859 2866.0 440.474854 3377.0 519.429871 3799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112697 PEPMASS=331.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=salicin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1ccccc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112697 SCANS=10263 59.30711 2362.0 66.737984 3433.0 83.604874 2363.0 84.450333 2294.0 86.621803 2232.0 104.281464 3426.0 118.645668 2284.0 121.029503 30808.0 121.690529 2118.0 123.04525 625168.0 128.300034 2304.0 152.463821 2306.0 161.377396 2403.0 197.612259 2425.0 216.921844 11742.0 234.932938 9334.0 262.852112 2328.0 262.928223 12926.0 285.098328 59008.0 310.91925 2596.0 313.503021 2458.0 330.921204 23863.0 331.103729 34260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112698 PEPMASS=321.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=salicin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1ccccc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112698 SCANS=10264 52.270012 2309.0 55.741089 1977.0 57.76688 2003.0 60.322128 2102.0 64.120087 2177.0 82.392776 2127.0 87.029663 2376.0 91.020126 2380.0 92.375633 2703.0 93.134354 2200.0 112.072723 2232.0 116.928368 2923.0 123.044678 2173.0 138.610748 2257.0 140.958145 2367.0 146.961426 4363.0 174.957077 31526.0 184.950592 5119.0 238.557968 2252.0 305.44812 2233.0 321.074432 22755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112699 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=salicin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1ccccc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112699 SCANS=10265 60.730141 2371.0 93.0345 19281.0 101.679604 2474.0 104.28862 3339.0 111.724983 2181.0 121.029663 197164.0 123.045387 1307295.0 138.673126 2473.0 143.398987 2538.0 148.957535 4010.0 163.643463 2223.0 185.01358 2536.0 186.898819 2423.0 213.493256 2535.0 290.535889 3471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112700 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112700 SCANS=10266 55.482632 54349.0 73.959152 68240.0 81.034378 608994.0 83.050133 5994379.0 83.745743 50816.0 86.917877 56111.0 89.453613 55813.0 92.386208 67045.0 101.06086 6215263.0 115.56588 60601.0 115.921028 55774.0 118.6661 73928.0 127.040459 473540.0 145.050659 2686300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112701 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112701 SCANS=10267 53.900421 25627.0 81.034439 347133.0 83.050133 4138414.0 99.243057 25636.0 101.060944 4257807.0 127.040314 277508.0 145.050827 1558261.0 148.670959 27644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112702 PEPMASS=169.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112702 SCANS=10268 50.540371 2094.0 53.003891 2105.0 56.73481 2571.0 57.757149 2626.0 73.936287 2657.0 74.984619 2233.0 86.744598 2253.0 113.963997 3523.0 169.032608 3597.0 169.047409 61458.0 169.085678 4130.0 174.303802 2262.0 185.356781 3059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112703 PEPMASS=169.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112703 SCANS=10269 61.91111 2815.0 61.93483 3470.0 68.989754 2427.0 86.956192 4601.0 86.964401 3363.0 92.360222 2815.0 93.073837 3259.0 97.010246 3293.0 100.776779 2602.0 104.26841 2736.0 104.968193 2472.0 146.769028 2823.0 169.047043 71698.0 181.641205 2668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112704 PEPMASS=129.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112704 SCANS=10270 55.05476 87771.0 55.557911 2182.0 55.934921 89237.0 57.84454 2332.0 59.049641 17255.0 59.052639 2346.0 69.901161 1774.0 69.934212 3225.0 70.055748 1831.0 70.94223 2251.0 70.958267 11660.0 72.937607 4546.0 75.026459 24112.0 83.049393 45299.0 83.156357 2016.0 83.242989 2111.0 87.944656 10627.0 88.968567 12881.0 90.947403 2281.0 93.036873 24963.0 101.05986 38022.0 105.955193 10915.0 109.174248 2062.0 111.044121 12878.0 115.573837 2041.0 116.052757 4240.0 123.965683 2922.0 125.96122 2674.0 128.950851 102778.0 128.969772 5831.0 129.053864 2291.0 129.073166 33845.0 129.104111 3586.0 135.354233 2002.0 146.961411 49013.0 146.981857 9116.0 169.977509 16804.0 177.840729 2070.0 179.43988 2400.0 187.375732 2169.0 215.893326 2215.0 265.410248 1991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112705 PEPMASS=464.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,3,5,6-tetrafluorophenyl)a cetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(F)c(F)cc(F)c3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H13F4N5O2S/c1-9-2-4-10(5-3-9)29-18-17(19(31)26-8-25-18)28-20(29)32-7-13(30)27-16-14(23)11(21)6-12(22)15(16)24/h2-6,8H,7H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=SBWJFCXHTUGLML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112705 SCANS=10271 62.191589 3460.0 64.09314 3007.0 74.577744 3880.0 79.825813 3539.0 82.387756 3446.0 85.522957 3215.0 92.364418 3973.0 136.622208 3034.0 162.036545 3844.0 189.047562 6521.0 190.030533 7723.0 212.081421 134481.0 213.089417 42774.0 216.058426 17518.0 230.037857 93717.0 238.083435 15371.0 244.053375 904057.0 244.505173 3400.0 257.04834 196528.0 262.064056 52296.0 271.064209 1850955.0 299.059113 4628789.0 300.405151 3681.0 344.336914 3508.0 464.078979 1977529.0 483.204193 3714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112706 PEPMASS=462.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,3,5,6-tetrafluorophenyl)a cetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(F)c(F)cc(F)c3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H13F4N5O2S/c1-9-2-4-10(5-3-9)29-18-17(19(31)26-8-25-18)28-20(29)32-7-13(30)27-16-14(23)11(21)6-12(22)15(16)24/h2-6,8H,7H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=SBWJFCXHTUGLML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112706 SCANS=10272 56.416729 2350.0 57.97522 11673.0 65.01403 5384.0 81.382332 2798.0 82.399384 2732.0 85.137894 2809.0 92.025368 4481.0 92.376289 3156.0 118.655083 3249.0 155.061584 54720.0 164.011887 3367.0 172.001846 35665.0 180.974014 18579.0 187.034058 3091.0 187.978851 20461.0 197.059647 4346.0 215.973862 50802.0 225.078278 89539.0 235.98024 62444.0 240.064484 5291.0 240.089661 3705.0 241.073044 25816.0 255.035416 11041.0 256.042542 133675.0 257.050568 320653.0 269.050232 15448.0 271.065796 6001.0 280.085205 12253.0 297.045807 27681.0 309.006104 12432.0 368.075867 32185.0 388.082825 111642.0 422.053192 26385.0 442.059143 109793.0 462.06604 530215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112707 PEPMASS=486.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,3,5,6-tetrafluorophenyl)a cetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(F)c(F)cc(F)c3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H13F4N5O2S/c1-9-2-4-10(5-3-9)29-18-17(19(31)26-8-25-18)28-20(29)32-7-13(30)27-16-14(23)11(21)6-12(22)15(16)24/h2-6,8H,7H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=SBWJFCXHTUGLML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112707 SCANS=10273 51.328571 2820.0 59.008709 3141.0 59.583271 3004.0 66.728783 3107.0 69.917633 3270.0 73.938568 3468.0 89.851379 3148.0 92.363403 3501.0 118.632263 4195.0 129.975037 3060.0 249.074799 21431.0 279.030365 93680.0 280.038788 84096.0 321.041748 12277.0 486.060974 5887225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112708 PEPMASS=631.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Baccatin III CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C INCHI=InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 INCHIAUX=OVMSOCFBDVBLFW-VHLOTGQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112708 SCANS=10274 60.54213 3421.0 75.273811 2879.0 82.405937 2822.0 92.386711 3161.0 98.860382 2697.0 114.985077 3563.0 118.66703 2769.0 121.019783 4536.0 121.029381 106986.0 172.809418 2717.0 226.820877 2836.0 239.535522 3174.0 296.798889 2980.0 326.062836 3572.0 343.158447 3679.0 421.187134 4623.0 543.222229 4628.0 585.237122 23906.0 630.845825 2967.0 631.239868 106073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112709 PEPMASS=609.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Baccatin III CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C INCHI=InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 INCHIAUX=OVMSOCFBDVBLFW-VHLOTGQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112709 SCANS=10275 64.647903 3292.0 83.009506 4424.0 87.966972 3684.0 88.284897 3295.0 95.085037 6456.0 105.033401 100619.0 123.079514 3954.0 137.094284 3115.0 142.951721 3240.0 147.311615 3564.0 151.11116 4716.0 157.098923 3682.0 183.118149 3475.0 183.375427 3372.0 185.132812 5815.0 197.094833 3551.0 201.126434 5591.0 267.475983 3742.0 295.125946 5464.0 296.58847 4263.0 309.069366 4264.0 337.140472 7487.0 339.155029 20991.0 367.150116 138318.0 399.174713 14865.0 427.172211 150664.0 459.177185 50481.0 461.195374 4217.0 489.187378 91311.0 521.215027 107199.0 549.208557 1220862.0 609.229675 4572151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112710 PEPMASS=587.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Baccatin III CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C INCHI=InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 INCHIAUX=OVMSOCFBDVBLFW-VHLOTGQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112710 SCANS=10276 53.039059 7247.0 67.054749 6897.0 81.033798 4444.0 81.069977 4267.0 83.049477 15445.0 85.028481 5528.0 91.054237 5171.0 92.373642 3760.0 93.069923 26616.0 95.049171 6695.0 95.085548 17871.0 105.033363 240765.0 105.06971 41337.0 107.085457 21098.0 109.064667 27746.0 109.100571 4170.0 111.044289 3275.0 111.080383 12716.0 117.06987 3461.0 119.04937 7443.0 119.0858 15776.0 121.064438 30647.0 121.100769 23583.0 123.04406 14849.0 123.08017 47782.0 125.059563 6657.0 131.085464 14179.0 133.053238 5542.0 133.064651 167361.0 133.101044 45788.0 135.080215 20779.0 136.207489 3590.0 137.059692 12976.0 137.085876 2838.0 137.09523 24029.0 139.026138 2867.0 139.075043 12101.0 141.091141 7804.0 143.085281 11982.0 145.065018 5627.0 145.101135 13915.0 147.080658 20879.0 149.059586 24165.0 149.09613 24719.0 151.075211 26783.0 151.111984 12127.0 155.08577 3956.0 157.100845 13396.0 159.080353 30579.0 159.11734 4787.0 161.059937 19634.0 161.095703 29860.0 163.075317 17832.0 165.055069 4434.0 165.090576 20414.0 167.069672 5932.0 167.106979 6984.0 168.092575 3679.0 169.100754 5972.0 171.080261 4571.0 173.059387 3256.0 173.096313 15354.0 175.074448 7462.0 177.054565 4678.0 177.090958 25195.0 179.069763 7454.0 179.107132 29335.0 181.102249 3241.0 183.116699 16988.0 185.095718 12635.0 185.131012 3171.0 187.075912 6661.0 187.111359 12583.0 189.090469 6987.0 189.127441 4944.0 191.069199 3193.0 193.10173 5148.0 195.065247 16698.0 195.099289 4222.0 195.117203 14069.0 197.09613 6665.0 197.131607 6304.0 199.111526 7371.0 201.090652 4881.0 201.12706 5559.0 203.069061 3234.0 205.0849 3398.0 207.099136 28143.0 208.124924 4586.0 209.096359 5791.0 211.112045 24264.0 211.147827 7319.0 213.08989 3577.0 213.126862 7627.0 215.106796 5562.0 215.143143 13148.0 217.123764 5471.0 220.124222 6275.0 221.131958 15531.0 223.111633 15596.0 225.09079 11672.0 225.126724 13621.0 225.164871 5670.0 227.105988 7817.0 229.122498 12328.0 235.147598 17534.0 237.127106 6119.0 239.105835 16365.0 239.1436 21559.0 241.122375 13053.0 243.137405 11921.0 248.120621 6610.0 249.127579 7599.0 251.105026 4975.0 253.126144 4915.0 253.158463 25475.0 255.136658 5129.0 257.117798 5013.0 257.152313 16267.0 263.143433 26604.0 265.120911 4757.0 267.104675 3544.0 267.137848 17309.0 269.116241 13438.0 269.150635 3932.0 271.136566 4511.0 271.168121 11583.0 281.153656 73916.0 283.13324 6600.0 285.115631 4118.0 285.147186 24550.0 291.137451 22215.0 297.147217 4120.0 299.162903 56255.0 303.158356 11626.0 309.147675 105028.0 315.160278 5742.0 317.174316 20001.0 327.158234 204967.0 345.169067 153433.0 363.179626 6432.0 369.170197 25359.0 387.17926 75448.0 405.189636 301019.0 449.194275 18951.0 509.219696 21773.0 569.240845 5692.0 587.247803 122132.0 602.874939 3389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112711 PEPMASS=621.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Baccatin III CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C INCHI=InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 INCHIAUX=OVMSOCFBDVBLFW-VHLOTGQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112711 SCANS=10277 59.180729 2823.0 73.963539 3093.0 75.558777 2682.0 76.008087 2800.0 82.40834 3201.0 94.070778 2397.0 118.666878 3410.0 136.232498 2918.0 185.416458 3030.0 362.37738 3242.0 621.211487 75662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112712 PEPMASS=490.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BSPBio_000981 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O INCHI=InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29-,30+/m0/s1 INCHIAUX=SDZRWUKZFQQKKV-IBUWGYDRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112712 SCANS=10278 60.25893 3212.0 66.224983 3662.0 69.070297 3727.0 73.945221 4297.0 79.054207 3785.0 81.069649 20029.0 82.390404 3846.0 83.049019 19010.0 88.506218 3135.0 91.054314 191240.0 93.069992 29688.0 95.085289 7929.0 96.296013 3340.0 105.069847 81089.0 105.529732 3583.0 107.04892 4505.0 107.085037 21727.0 107.792824 3604.0 109.064308 17684.0 117.069763 37519.0 118.636467 4575.0 119.08532 36763.0 120.080757 376297.0 121.064407 15961.0 121.100754 14457.0 128.049469 4849.0 129.069534 13062.0 131.085663 41675.0 132.080826 38473.0 133.064789 5410.0 133.100571 18506.0 134.095764 6110.0 135.080475 21977.0 135.116089 4889.0 141.06958 4434.0 143.085251 32385.0 145.1008 33849.0 146.059967 63938.0 147.079712 13581.0 147.115677 3858.0 149.058884 5746.0 149.095856 48355.0 155.085083 19765.0 157.101028 36133.0 159.080002 15915.0 159.115829 6293.0 160.07518 5858.0 161.095825 19674.0 163.111435 8528.0 165.069717 3647.0 167.085388 13660.0 169.100891 38911.0 171.079971 4738.0 171.11615 18512.0 172.075104 14202.0 173.096039 16581.0 175.075882 3828.0 179.08522 7577.0 180.093079 4473.0 181.100967 45225.0 183.079269 4074.0 183.116425 28848.0 185.095139 17245.0 186.09082 5097.0 187.112579 11832.0 189.090958 4803.0 193.101044 15824.0 195.116806 54219.0 197.097 24477.0 197.132874 24543.0 198.090286 6515.0 199.111725 19763.0 199.147385 19919.0 200.106537 7238.0 201.125961 3977.0 206.107437 13713.0 207.116241 25465.0 208.123642 16015.0 209.096924 6537.0 209.132584 67192.0 211.111359 7714.0 211.147202 14074.0 212.10527 4667.0 213.090759 4266.0 214.121674 5064.0 215.108078 4219.0 217.098755 4745.0 218.108505 4392.0 219.115173 4914.0 220.1241 14170.0 221.131989 31470.0 222.139435 15214.0 223.111313 28820.0 223.148026 48047.0 225.126465 14390.0 227.142517 21979.0 227.179565 13951.0 228.138046 20842.0 232.124512 20376.0 233.131531 18317.0 234.140533 3982.0 235.113022 6040.0 235.146408 33345.0 236.122742 23695.0 237.126648 25094.0 237.163055 140617.0 238.122101 77813.0 239.143478 6520.0 239.17868 6359.0 240.138306 5839.0 241.158356 4446.0 247.147964 67536.0 248.156845 6127.0 249.13063 4576.0 249.16272 18813.0 250.132034 20808.0 251.142273 21703.0 252.137344 5734.0 253.157303 13252.0 254.117004 4772.0 254.154114 7323.0 255.174026 33983.0 256.133026 92836.0 259.146576 3843.0 263.142242 18983.0 264.139557 13572.0 265.15799 184818.0 265.188324 9066.0 266.163666 4042.0 267.174133 39220.0 268.131836 22352.0 269.138428 5605.0 271.146271 4927.0 275.140686 4693.0 278.156952 8096.0 282.148529 8395.0 283.168671 34915.0 285.162872 3938.0 288.139313 6464.0 290.153137 6918.0 292.134979 4503.0 292.168793 6644.0 293.152435 15728.0 293.182434 5988.0 294.147766 14821.0 303.163177 4115.0 308.163086 18323.0 310.159668 4447.0 311.168091 4008.0 316.170532 5483.0 318.185303 7523.0 320.163055 16178.0 321.168945 5528.0 328.168854 49678.0 328.20636 5163.0 344.163422 4468.0 346.176544 40643.0 346.221436 8929.0 347.188141 21594.0 351.206757 5920.0 354.184906 4096.0 356.195953 24726.0 356.241852 5993.0 359.230469 4006.0 366.219116 12716.0 367.205475 5243.0 369.219452 21041.0 370.217163 28601.0 372.194366 14781.0 374.207336 108727.0 374.247559 15379.0 384.231812 145225.0 386.212616 5818.0 388.227478 91611.0 394.21637 23606.0 402.180023 7579.0 402.242157 547435.0 412.226349 518256.0 430.23703 4058577.0 442.094025 3655.0 448.247589 19693.0 472.248566 62611.0 490.257843 779958.0 518.222107 5523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112713 PEPMASS=530.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BSPBio_000981 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O INCHI=InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29-,30+/m0/s1 INCHIAUX=SDZRWUKZFQQKKV-IBUWGYDRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112713 SCANS=10279 60.52972 3607.0 81.070152 5812.0 91.054413 67530.0 92.84436 3729.0 93.070099 7263.0 95.085632 4245.0 105.069962 28613.0 109.064598 5391.0 117.069763 8456.0 119.085182 4716.0 120.08075 96806.0 129.069473 3378.0 131.085327 15663.0 135.080566 24907.0 143.085358 8894.0 145.101242 8050.0 146.059799 27328.0 149.095932 15419.0 155.084641 5029.0 157.101288 14244.0 159.115616 4658.0 161.095703 4276.0 163.074661 14392.0 169.101288 8163.0 171.116516 8989.0 172.075821 29440.0 173.096359 4458.0 174.091919 4440.0 181.101227 5431.0 183.116806 14418.0 184.074722 4163.0 185.096939 6906.0 186.052078 8307.0 193.099228 4275.0 195.081741 3691.0 195.116745 17335.0 197.132904 5723.0 199.111053 6967.0 207.116333 8291.0 208.122391 4457.0 209.131805 19479.0 211.147247 6258.0 212.108582 5274.0 213.163376 4593.0 214.123459 8497.0 215.145004 3708.0 221.132401 7039.0 222.139282 4708.0 223.110977 5882.0 223.148148 52576.0 224.15564 4518.0 225.126617 8402.0 237.162949 7773.0 240.100235 4786.0 241.158859 5869.0 247.147827 7685.0 248.105148 5937.0 251.143051 15328.0 256.131927 29233.0 264.139923 4481.0 265.159027 28632.0 268.132355 4650.0 278.11557 14423.0 278.15506 4891.0 283.167389 4829.0 296.126373 9324.0 302.11441 5219.0 302.151245 5303.0 304.129913 6852.0 314.150665 5587.0 322.136963 4744.0 328.169128 3855.0 332.159973 49295.0 336.157196 9092.0 347.185913 6674.0 356.147644 39217.0 360.193115 6663.0 362.174683 4460.0 370.217285 23114.0 379.173828 26994.0 386.172485 7063.0 388.180145 5692.0 388.235992 26063.0 404.180786 5614.0 412.228058 6612.0 424.222412 5084.0 430.239746 7339.0 442.233307 6925.0 452.216736 42921.0 470.22937 457199.0 488.238312 53988.0 527.098999 7290.0 530.250671 11633644.0 533.437805 6584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112714 PEPMASS=623.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 16-[(4-ethoxyphenyl)methylene]-1,2,14,18,18-pentamethyl-8-(1-methylviny l)-17-oxopentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicosane-5-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CC(=Cc6ccc(OCC)cc6)C(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C40H56O4/c1-10-44-28-13-11-26(12-14-28)23-27-24-37(6)31(36(4,5)34(27)41)18-19-39(8)32(37)16-15-30-33-29(25(2)3)17-20-40(33,35(42)43-9)22-21-38(30,39)7/h11-14,23,29-33H,2,10,15-22,24H2,1,3-9H3/b27-23+ INCHIAUX=LIZYQIOAPWRBEB-SLEBQGDGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112714 SCANS=10280 54.5275 3514.0 60.531521 4271.0 67.813377 3115.0 129.987976 4426.0 340.864349 3496.0 363.577026 3135.0 555.382751 14023.0 623.406799 3964659.0 641.425232 4838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112715 PEPMASS=601.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 16-[(4-ethoxyphenyl)methylene]-1,2,14,18,18-pentamethyl-8-(1-methylviny l)-17-oxopentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicosane-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CC(=Cc6ccc(OCC)cc6)C(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C40H56O4/c1-10-44-28-13-11-26(12-14-28)23-27-24-37(6)31(36(4,5)34(27)41)18-19-39(8)32(37)16-15-30-33-29(25(2)3)17-20-40(33,35(42)43-9)22-21-38(30,39)7/h11-14,23,29-33H,2,10,15-22,24H2,1,3-9H3/b27-23+ INCHIAUX=LIZYQIOAPWRBEB-SLEBQGDGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112715 SCANS=10281 57.070351 3840.0 60.535252 4075.0 63.353661 3616.0 66.73938 3359.0 67.054611 6770.0 69.070297 5020.0 79.054062 3413.0 81.070107 17573.0 91.054352 25459.0 93.070152 7866.0 95.08596 28926.0 104.436684 3573.0 105.069977 17594.0 107.049149 260061.0 107.085617 49676.0 109.064377 4341.0 109.101196 22128.0 117.069862 4005.0 118.648499 4314.0 119.085716 32631.0 121.06485 3558.0 121.101387 44918.0 123.116333 4259.0 131.085556 6401.0 133.064697 13346.0 133.101639 19671.0 135.080475 1216714.0 135.116882 23061.0 136.199585 5000.0 145.064621 6384.0 145.101227 23419.0 147.080322 4862.0 147.116714 16586.0 149.09613 24016.0 149.132538 4483.0 157.102219 3828.0 159.080872 25151.0 159.116776 18872.0 161.060089 29959.0 161.095627 25656.0 161.132721 16815.0 163.148102 7806.0 165.092117 4089.0 171.11676 6705.0 173.096817 8343.0 173.132187 30207.0 175.112076 7292.0 175.147888 65901.0 177.163727 7726.0 179.106796 20911.0 183.418152 3354.0 185.095367 7966.0 185.132263 6509.0 187.111954 40204.0 187.148132 47717.0 189.09137 20043.0 189.127182 6632.0 189.164047 35297.0 197.133102 4695.0 199.110184 5072.0 199.14859 14730.0 201.12767 7386.0 201.163879 57091.0 203.10704 4838.0 203.143478 4551.0 203.179871 8001.0 211.148636 4492.0 213.127304 109585.0 213.163605 20893.0 215.143326 63274.0 215.178818 35789.0 220.61734 3479.0 225.127075 13853.0 227.142731 13612.0 229.157089 4297.0 231.137863 6475.0 233.15448 3508.0 239.144394 5145.0 241.158508 33860.0 241.192963 12619.0 243.173431 4482.0 249.126984 3635.0 251.144333 3417.0 253.158478 16315.0 255.210983 14060.0 265.158936 3803.0 265.964539 4893.0 267.173676 50045.0 267.206665 4838.0 269.189056 5372.0 269.225891 6666.0 275.200867 4935.0 279.173828 3788.0 281.18988 12535.0 281.224823 7367.0 283.241852 4618.0 285.184814 6959.0 297.257996 4960.0 298.069244 3931.0 309.222168 27084.0 309.256683 5132.0 335.237946 15763.0 353.246704 5975.0 369.279602 4099.0 419.334564 4397.0 423.328064 4935.0 437.343445 4999.0 523.393555 22236.0 541.404236 110005.0 557.398926 14030.0 573.426941 40518.0 583.414917 127533.0 601.425171 2168884.0 625.155518 4132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112716 PEPMASS=259.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-3-(4-methylphenyl)propanoic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19) INCHIAUX=SJEKEWDPPWCSOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112716 SCANS=10282 54.92112 2445.0 55.05463 12759.0 55.745819 2475.0 57.070221 16332.0 69.07016 22018.0 73.925209 2409.0 83.048866 3615.0 83.085609 10035.0 95.085297 17062.0 97.064461 2921.0 101.05938 6050.0 105.069511 12671.0 119.085258 5985.0 121.064339 11047.0 129.069946 6365.0 131.085419 23026.0 133.100906 12360.0 143.085175 177351.0 145.064621 49732.0 145.100723 11578.0 147.080139 112243.0 156.093094 14787.0 157.10083 264955.0 159.080429 27551.0 159.116104 39064.0 167.085129 29570.0 169.101151 5528.0 170.10849 30657.0 171.081528 29505.0 171.116394 541563.0 173.095978 10347.0 173.132324 28494.0 181.100922 22634.0 183.116516 27241.0 184.125412 12353.0 185.09552 54934.0 185.132477 14371.0 189.073792 2928.0 189.090424 24152.0 193.101547 2583.0 194.108688 3166.0 195.116119 12469.0 197.132095 18633.0 199.147675 1822938.0 203.105972 75642.0 208.124435 4371.0 209.423676 12157.0 213.127289 4177.0 213.163254 107362.0 215.143036 3891.0 217.122116 26014.0 217.158508 61128.0 220.505066 2617.0 223.147583 81851.0 228.403885 2661.0 241.12944 5027.0 241.157959 219086.0 259.168518 463785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112717 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-3-(4-methylphenyl)propanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19) INCHIAUX=SJEKEWDPPWCSOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112717 SCANS=10283 51.3293 2497.0 55.055038 3388.0 57.07037 12971.0 58.76186 2583.0 68.892731 2168.0 69.070091 17380.0 76.627533 2274.0 76.769363 2544.0 77.849152 2028.0 81.069977 2520.0 83.085457 3735.0 92.383972 2693.0 95.085373 5058.0 97.21814 2622.0 104.298264 3334.0 105.06955 10514.0 118.665733 3440.0 119.085182 2665.0 131.085373 12797.0 143.085236 121703.0 145.064407 25451.0 145.100311 3851.0 147.080078 85801.0 149.325546 2521.0 156.093643 3317.0 157.100861 127370.0 159.079773 14240.0 159.11615 5822.0 167.085297 15305.0 170.108673 5370.0 171.08168 19246.0 171.116425 301667.0 173.13208 148870.0 173.148956 4263.0 181.100937 14516.0 183.116364 15768.0 185.096039 23530.0 187.00827 2987.0 189.090485 10298.0 195.117142 3467.0 199.14769 626183.0 203.106644 29467.0 213.163376 65309.0 217.158218 370358.0 223.147263 34320.0 241.158112 154112.0 253.481232 2592.0 259.168518 552932.0 277.139587 12100.0 277.176971 16059.0 299.257202 2324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112718 PEPMASS=275.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-3-(4-methylphenyl)propanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19) INCHIAUX=SJEKEWDPPWCSOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112718 SCANS=10284 51.375462 2383.0 61.941601 2860.0 68.995293 5077.0 82.413933 3318.0 84.715813 2323.0 92.995689 33952.0 103.857399 2695.0 103.920013 2739.0 117.07074 19724.0 130.992554 50314.0 148.541382 2335.0 158.972382 6006.0 158.987396 175464.0 174.98204 16732.0 180.989288 3893.0 206.898163 21659.0 208.984131 36109.0 213.886429 3016.0 215.98143 2670.0 220.677551 2781.0 240.893433 3806.0 246.980408 3013.0 254.985703 65510.0 263.82962 2583.0 274.975464 586717.0 275.165344 2052668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112719 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-3-(4-methylphenyl)propanoic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19) INCHIAUX=SJEKEWDPPWCSOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112719 SCANS=10285 58.00285 2191.0 65.972961 2184.0 72.548073 2100.0 82.417671 2817.0 92.995781 2843.0 96.490936 2176.0 116.928337 12084.0 174.956024 4387.0 184.917068 3168.0 204.989578 9162.0 205.683548 2543.0 246.333389 2450.0 254.985901 52238.0 275.165314 213810.0 280.983765 5586.0 284.352936 2558.0 300.993408 3703.0 320.976624 110527.0 321.107758 10613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112720 PEPMASS=452.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,7-dimethyl-2,4-dioxo-1,3-dihyd ropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C)nc4n(C)c3=O)c2c1 INCHI=InChI=1S/C23H21N3O7/c1-5-32-14-6-7-17-15(10-14)13(9-18(27)33-17)11-26-21(28)19-16(22(29)31-4)8-12(2)24-20(19)25(3)23(26)30/h6-10H,5,11H2,1-4H3 INCHIAUX=MGKQAKGCWXUAQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112720 SCANS=10286 68.892937 3399.0 70.425987 3142.0 79.306931 3224.0 85.466721 3228.0 87.535423 3294.0 88.736801 3534.0 92.364227 3749.0 104.26973 4335.0 116.6446 3821.0 117.069328 4492.0 119.048927 19912.0 119.085083 13751.0 145.06459 23882.0 147.0439 437918.0 147.080536 19752.0 159.315323 3218.0 173.05954 559778.0 174.091248 85047.0 175.038574 91276.0 175.075134 343379.0 177.066147 13516.0 185.375351 3464.0 186.078552 22020.0 200.050491 3797.0 201.052704 68326.0 203.069977 604997.0 208.111771 51784.0 208.303757 6602.0 208.324814 11727.0 217.097229 33259.0 218.056107 20418.0 220.071487 88047.0 232.07193 6036.0 234.091034 3446698.0 263.559174 6003.0 299.059845 17906.0 318.577393 16920.0 345.084106 5331.0 374.068115 9429.0 374.118469 38119.0 376.129639 25568.0 380.12323 7029.0 385.614838 17272.0 391.082184 5906.0 392.078369 10282.0 392.131226 9354.0 402.107697 331078.0 404.081177 3668.0 420.118134 4298390.0 424.202057 79237.0 434.185059 87951.0 438.128723 253835.0 452.144012 2973926.0 452.198364 456378.0 452.66037 34934.0 470.156891 7061.0 480.181732 7556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112721 PEPMASS=474.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,7-dimethyl-2,4-dioxo-1,3-dihyd ropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C)nc4n(C)c3=O)c2c1 INCHI=InChI=1S/C23H21N3O7/c1-5-32-14-6-7-17-15(10-14)13(9-18(27)33-17)11-26-21(28)19-16(22(29)31-4)8-12(2)24-20(19)25(3)23(26)30/h6-10H,5,11H2,1-4H3 INCHIAUX=MGKQAKGCWXUAQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112721 SCANS=10287 92.361526 4604.0 96.210327 3241.0 118.634201 3978.0 206.547073 3441.0 214.844803 3536.0 239.079086 14403.0 313.073425 28267.0 445.089661 7832.0 453.153656 17982.0 453.655853 6750.0 459.15506 34129.0 471.445618 3800.0 474.125488 4834973.0 474.181641 2833382.0 515.154053 7757.0 799.180603 3872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112722 PEPMASS=209.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-kynurenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112722 SCANS=10288 65.059372 34660.0 74.024261 1210644.0 78.709923 40232.0 88.03978 271145.0 90.931557 44036.0 94.065628 8443018.0 99.008232 771347.0 104.050034 201026.0 104.288223 41053.0 111.539917 36172.0 116.034027 56640.0 116.181137 44714.0 118.065392 725120.0 120.044678 1688852.0 123.300133 40685.0 132.044556 286922.0 136.075729 3542346.0 146.059967 4244530.0 150.054886 2155071.0 163.086456 1106325.0 164.070618 629238.0 174.054901 2426479.0 192.065353 7049023.0 203.938873 66005.0 209.091721 751183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112723 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-kynurenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112723 SCANS=10289 72.008842 57910.0 92.050209 2982.0 104.281952 3057.0 116.050453 2459.0 118.06633 42275.0 118.651161 2712.0 118.992622 12690.0 128.050552 83006.0 131.037689 40873.0 134.060425 2544.0 144.04538 349911.0 145.051865 2856.0 146.061035 337432.0 150.344849 2925.0 162.983063 32924.0 170.300827 2340.0 172.040314 63084.0 190.050781 396339.0 206.97261 15020.0 207.077423 4775.0 210.846252 4191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112724 PEPMASS=454.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-naphthylethyl)benzo[g]indole-3-carboxyl ate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCc2cccc3ccccc23)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C29H27NO4/c1-19-27(29(32)34-17-16-33-2)25-18-26(31)23-12-5-6-13-24(23)28(25)30(19)15-14-21-10-7-9-20-8-3-4-11-22(20)21/h3-13,18,31H,14-17H2,1-2H3 INCHIAUX=HIIODBURDSBNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112724 SCANS=10290 70.924889 2702.0 82.396103 3326.0 89.930458 2879.0 92.792236 2871.0 113.137932 2761.0 153.069199 11964.0 155.08548 1067106.0 236.070724 4339.0 250.085983 6028.0 293.163147 6175.0 312.120087 4219.0 313.124451 12542.0 378.148438 2650293.0 413.589294 2867.0 422.176147 4407.0 454.12915 22671.0 454.197632 162696.0 523.481812 3083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112725 PEPMASS=476.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-naphthylethyl)benzo[g]indole-3-carboxyl ate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCc2cccc3ccccc23)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C29H27NO4/c1-19-27(29(32)34-17-16-33-2)25-18-26(31)23-12-5-6-13-24(23)28(25)30(19)15-14-21-10-7-9-20-8-3-4-11-22(20)21/h3-13,18,31H,14-17H2,1-2H3 INCHIAUX=HIIODBURDSBNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112725 SCANS=10291 82.386513 3528.0 83.345123 3566.0 92.365921 4145.0 106.489883 3398.0 113.654167 3603.0 118.637657 4246.0 186.875214 3315.0 236.46553 3353.0 298.819305 3575.0 476.182495 9373850.0 478.874725 4897.0 542.424866 4652.0 898.847595 3889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112726 PEPMASS=449.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=k-Strophanthidin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-VJHNTTCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112726 SCANS=10292 52.838009 2411.0 54.876629 2422.0 59.585522 2590.0 62.00584 2224.0 73.967712 2521.0 83.766762 2799.0 92.393784 3530.0 108.713623 2936.0 135.080566 3066.0 136.391861 2742.0 152.661407 2602.0 209.937622 3795.0 209.956528 2776.0 268.792847 2805.0 313.178497 2970.0 315.195801 4677.0 329.175568 99284.0 329.217987 4765.0 332.825897 2720.0 341.17569 29976.0 347.188019 13010.0 357.208618 23364.0 359.186066 92550.0 367.188446 3996.0 385.202026 35990.0 403.212708 629166.0 435.203918 2877.0 449.218567 624928.0 459.025787 2827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112727 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=k-Strophanthidin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-VJHNTTCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112727 SCANS=10293 57.743351 2831.0 60.539169 3281.0 73.954674 4164.0 79.054604 4289.0 80.143173 3054.0 81.070213 10497.0 82.042976 2699.0 82.399872 2814.0 86.868797 2815.0 91.054497 21126.0 93.07 23570.0 95.049133 3705.0 95.085854 12385.0 104.285957 3095.0 105.070007 13051.0 107.085564 12210.0 109.064743 22132.0 109.101448 3944.0 111.080261 3648.0 117.069931 12871.0 119.085587 30014.0 121.101067 5451.0 125.059776 131749.0 129.070374 6301.0 131.085709 19670.0 133.065567 4097.0 133.101318 19079.0 135.080704 18939.0 137.060532 10675.0 137.096237 6508.0 141.069809 5929.0 143.085526 20966.0 145.101212 47316.0 147.117081 11165.0 151.507782 3015.0 153.054642 191391.0 153.090927 3638.0 155.070419 127127.0 155.085556 10994.0 157.101196 19968.0 159.08075 16204.0 159.116898 15406.0 161.060196 2999.0 161.09639 10737.0 163.113174 3770.0 167.070206 12415.0 167.085083 4481.0 169.101501 25039.0 171.117004 62654.0 173.095566 10616.0 173.132782 14393.0 175.03894 2620.0 175.112198 4759.0 175.147308 23351.0 177.091248 5588.0 179.106689 2823.0 181.101578 6541.0 183.117355 15546.0 185.097778 5886.0 185.132431 37982.0 187.113693 11348.0 187.148056 101270.0 189.091919 3271.0 189.128159 20703.0 193.100235 3888.0 195.116623 16351.0 197.132065 30037.0 199.111526 6643.0 199.1483 17028.0 201.090652 4759.0 201.163574 13022.0 203.107285 6210.0 203.142593 3702.0 207.116547 5354.0 209.133057 13715.0 211.148804 32799.0 213.12915 4841.0 215.143051 11251.0 217.122055 15509.0 221.132233 6232.0 223.148987 3657.0 227.106445 3761.0 229.122696 6646.0 229.15741 4776.0 235.150345 3263.0 237.163696 5228.0 239.178177 4773.0 249.165298 5932.0 261.164246 5824.0 263.179718 28771.0 273.161041 3207.0 277.194977 28393.0 279.208374 3246.0 281.154694 3874.0 286.063812 3194.0 287.178955 14129.0 291.173004 4875.0 295.206116 16565.0 305.189697 47726.0 307.205261 15786.0 313.216522 4087.0 315.173737 6057.0 321.186035 3653.0 323.200134 300807.0 325.21582 62122.0 333.18515 64456.0 339.195984 6421.0 341.210724 372321.0 341.570221 3231.0 351.195038 394386.0 359.221283 287432.0 369.205597 436040.0 387.216095 58227.0 405.228088 95371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112728 PEPMASS=427.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=k-Strophanthidin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-VJHNTTCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112728 SCANS=10294 60.189819 3467.0 62.40255 2860.0 64.238609 3020.0 66.62159 2825.0 83.389313 2941.0 92.383881 4035.0 113.691658 3003.0 118.661781 3797.0 208.78009 7524.0 226.928864 3229.0 246.367065 3326.0 306.103699 3688.0 427.20871 6999582.0 445.218964 478550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112729 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=k-Strophanthidin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-VJHNTTCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112729 SCANS=10295 61.347099 2561.0 68.859802 2425.0 76.765053 2478.0 83.024117 2463.0 87.469063 2533.0 215.360077 2946.0 277.09668 2881.0 439.189789 454124.0 699.052429 2937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112730 PEPMASS=410.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-bromo-2-oxo-1,3,4-trihydrobenzo[h]quinolin-4-yl)benzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2CC(O)=Nc3c2cc(Br)c2ccccc32)cc1 INCHI=InChI=1S/C21H16BrNO3/c1-26-21(25)13-8-6-12(7-9-13)16-11-19(24)23-20-15-5-3-2-4-14(15)18(22)10-17(16)20/h2-10,16H,11H2,1H3,(H,23,24) INCHIAUX=JNZHJNVULVZWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112730 SCANS=10296 51.120449 2463.0 62.157471 2918.0 66.245583 2657.0 84.922142 2984.0 92.36747 3366.0 105.033127 3690.0 156.044235 6188.0 195.067749 242951.0 196.075882 12429.0 219.975662 11028.0 230.097092 6034.0 243.103912 22875.0 244.112213 3932.0 247.970428 152492.0 249.880188 2795.0 257.083252 6877.0 259.970245 60075.0 270.090302 10503.0 271.098572 57311.0 272.106049 16067.0 272.978455 5808.0 273.985748 238475.0 274.084717 4821.0 274.323944 3258.0 287.130737 3512.0 288.100708 12488.0 303.087982 14866.0 303.123993 5837.0 307.624847 3449.0 308.007996 25479.0 322.022766 17060.0 331.119843 54093.0 336.000153 4406.0 338.987305 17099.0 350.017303 155384.0 351.024445 14475.0 353.00351 5430.0 354.011108 26134.0 366.04895 5795.0 367.975037 6087.0 368.027313 147776.0 378.012085 1953803.0 382.006836 188506.0 396.020721 15265.0 410.038055 1860433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112731 PEPMASS=408.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-bromo-2-oxo-1,3,4-trihydrobenzo[h]quinolin-4-yl)benzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2CC(O)=Nc3c2cc(Br)c2ccccc32)cc1 INCHI=InChI=1S/C21H16BrNO3/c1-26-21(25)13-8-6-12(7-9-13)16-11-19(24)23-20-15-5-3-2-4-14(15)18(22)10-17(16)20/h2-10,16H,11H2,1H3,(H,23,24) INCHIAUX=JNZHJNVULVZWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112731 SCANS=10297 54.52039 2527.0 60.54232 2598.0 66.157761 2414.0 71.887444 2636.0 78.918556 286582.0 84.777977 2988.0 104.298889 2686.0 105.741074 2252.0 122.189697 2194.0 142.098221 2539.0 149.758499 2543.0 209.037903 9613.0 271.97287 11656.0 309.933746 2860.0 328.098297 32542.0 406.007111 2949.0 408.024139 1110579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112732 PEPMASS=819.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-bromo-2-oxo-1,3,4-trihydrobenzo[h]quinolin-4-yl)benzoate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2CC(O)=Nc3c2cc(Br)c2ccccc32)cc1 INCHI=InChI=1S/C21H16BrNO3/c1-26-21(25)13-8-6-12(7-9-13)16-11-19(24)23-20-15-5-3-2-4-14(15)18(22)10-17(16)20/h2-10,16H,11H2,1H3,(H,23,24) INCHIAUX=JNZHJNVULVZWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112732 SCANS=10298 132.647339 3457.0 148.242798 3392.0 151.317169 3898.0 195.067596 20451.0 230.097031 4053.0 247.970535 27309.0 258.3479 4498.0 273.986176 41334.0 331.118713 4593.0 350.017517 17379.0 355.258759 3696.0 368.028625 37067.0 378.012421 440264.0 382.008026 21977.0 410.038391 934997.0 451.065948 30445.0 758.764282 4610.0 819.076599 8088.0 1524.673218 3845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112733 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quercetrin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-XIMSSLRFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112733 SCANS=10299 52.622051 3691.0 82.414978 3595.0 92.39505 4794.0 96.383553 3045.0 107.013588 7822.0 109.029411 6044.0 118.681236 3579.0 121.029503 25760.0 125.023987 4432.0 146.961426 4646.0 151.003647 179182.0 160.597229 3090.0 163.003983 36686.0 169.015274 4833.0 174.9561 42597.0 178.998764 147816.0 190.998688 4869.0 193.014023 4661.0 209.947128 12528.0 211.039322 7921.0 227.035431 12669.0 229.050247 18584.0 239.036377 4905.0 242.943359 39964.0 243.030609 26466.0 245.045502 18646.0 254.021881 17594.0 255.030121 183002.0 271.025055 299571.0 272.032593 22591.0 273.041168 28498.0 283.024994 40016.0 299.021881 5335.0 300.02771 1857298.0 301.035492 1528497.0 310.93103 7509.0 313.250275 3423.0 378.915588 3982.0 447.093842 4565327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112734 PEPMASS=507.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quercetrin CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-XIMSSLRFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112734 SCANS=10300 51.744709 2887.0 69.091553 2358.0 73.908012 2566.0 78.245987 2407.0 92.291031 2506.0 100.506866 3081.0 104.298286 3436.0 114.878349 2736.0 151.00412 3123.0 191.673981 2590.0 198.368744 3484.0 215.133972 2499.0 242.021896 4489.0 258.016907 6537.0 269.008362 3758.0 270.018127 4069.0 273.010132 4867.0 273.040955 69896.0 286.012604 3659.0 287.056976 14377.0 300.026855 4527.0 301.03595 51030.0 315.012848 4172.0 315.051544 11165.0 316.058105 22712.0 329.031525 36409.0 330.03772 11877.0 344.053864 123973.0 345.062134 37440.0 447.095093 18502.0 449.094818 2845.0 455.964661 3320.0 458.691498 2993.0 507.114868 640669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112735 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quercetrin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-XIMSSLRFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112735 SCANS=10301 51.072498 2299.0 57.033852 20388.0 66.747437 2879.0 71.049507 192067.0 75.044411 4160.0 85.028603 262639.0 87.044067 3783.0 111.044518 2973.0 129.044266 5411.0 129.054565 110889.0 147.065155 32822.0 287.055481 3599.0 301.567871 2867.0 303.049316 1315538.0 315.047211 2944.0 345.05954 12375.0 395.075958 3216.0 410.852936 3235.0 413.082001 9967.0 449.106567 17424.0 449.171814 2891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112736 PEPMASS=471.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quercetrin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-XIMSSLRFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112736 SCANS=10302 53.623131 2706.0 71.049294 14854.0 73.955933 3505.0 85.028374 15291.0 86.738792 2631.0 89.340233 2966.0 102.551811 2775.0 119.085678 2915.0 163.983658 2734.0 169.047043 139584.0 202.706299 2829.0 210.2939 3000.0 210.313614 4389.0 252.032211 3418.0 324.023712 14995.0 325.031403 836133.0 343.042511 14445.0 347.403564 3390.0 366.057587 4213.0 471.089355 2144106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112737 PEPMASS=412.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]p yran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H15Cl2NO6/c1-2-25-18(24)14-13(10-4-3-8(19)5-11(10)20)16-15(27-17(14)21)12(23)6-9(7-22)26-16/h3-6,13,22H,2,7,21H2,1H3 INCHIAUX=SOXHRQURNPRMDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112737 SCANS=10303 58.764339 3227.0 62.955421 2841.0 64.216759 2839.0 66.496063 2938.0 67.018173 13070.0 73.950478 3484.0 89.522217 3267.0 152.220459 3229.0 172.955154 12688.0 220.633575 3780.0 235.016464 10969.0 263.010223 1899292.0 264.018799 73988.0 265.025818 141825.0 266.064606 13148.0 285.017975 5817.0 286.025848 13423.0 291.992065 13235.0 294.991577 45619.0 298.986816 124122.0 299.994324 164322.0 307.985718 4030.0 319.98761 26353.0 322.987 5933.0 330.016083 26135.0 331.023102 5315.0 337.997406 31087.0 338.97934 60558.0 347.981598 27100.0 364.983032 3977.0 365.992462 1364207.0 367.01355 112911.0 376.056641 6385.0 382.9935 6921.0 384.002686 13762.0 394.022247 12719.0 395.009857 10730.0 412.034332 2989066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112738 PEPMASS=410.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]p yran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H15Cl2NO6/c1-2-25-18(24)14-13(10-4-3-8(19)5-11(10)20)16-15(27-17(14)21)12(23)6-9(7-22)26-16/h3-6,13,22H,2,7,21H2,1H3 INCHIAUX=SOXHRQURNPRMDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112738 SCANS=10304 52.35807 2314.0 57.81308 2508.0 65.998253 213711.0 66.748993 3019.0 82.404243 3173.0 84.008957 3307.0 84.90506 2406.0 112.040466 914726.0 141.01947 87212.0 154.006226 2605.0 155.060699 2393.0 208.765457 7947.0 276.98468 2516.0 296.97287 4829.0 297.013855 3228.0 305.986633 12507.0 363.98053 3864.0 392.009674 5590.0 410.020966 68477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112739 PEPMASS=440.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-6-8-14(9-7-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-5-3-4-15(22)13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=GFPNGICCJQBMAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112739 SCANS=10305 52.911091 3204.0 53.56929 3032.0 73.943321 3240.0 92.27961 3595.0 92.364906 4167.0 129.949524 3258.0 161.891983 3828.0 188.07045 4829.0 189.047134 3214.0 192.043686 3062.0 212.081497 82562.0 213.089523 35481.0 216.058258 5263.0 230.037949 61110.0 230.117264 14357.0 238.083801 14324.0 244.053482 698807.0 257.048737 186386.0 257.080078 4418.0 262.064484 54114.0 271.06427 2051936.0 282.399841 3501.0 294.20816 3868.0 297.72879 5718.0 299.059204 6446761.0 300.400238 7774.0 300.434509 3700.0 422.080841 21749.0 440.093292 1502671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112740 PEPMASS=438.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-6-8-14(9-7-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-5-3-4-15(22)13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=GFPNGICCJQBMAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112740 SCANS=10306 52.72802 2951.0 56.52969 3094.0 57.975239 42924.0 65.014076 43475.0 65.998192 38321.0 68.01368 7414.0 69.008904 4103.0 92.025284 70674.0 92.389458 4355.0 93.009171 7411.0 123.027153 6710.0 123.277328 3106.0 131.060745 3181.0 131.713913 3254.0 155.061249 557259.0 161.58725 3155.0 165.022339 4148.0 176.017273 318119.0 179.014267 80175.0 182.070831 3811.0 183.998566 20783.0 187.033493 7237.0 197.059021 13539.0 198.06778 24174.0 211.994095 773663.0 225.078064 1413420.0 228.060654 14788.0 236.070328 13758.0 237.078018 6810.0 240.09021 3852.0 241.072861 124662.0 245.532898 3532.0 255.034332 38076.0 256.042328 576695.0 257.05014 885142.0 264.065216 12524.0 269.050171 91663.0 271.065918 173191.0 271.098877 6574.0 285.029388 3503.0 285.064117 4168.0 292.031769 3205.0 297.045135 208215.0 304.027161 3060.0 364.097229 288241.0 395.077148 4347.0 438.079926 3151263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112741 PEPMASS=462.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-6-8-14(9-7-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-5-3-4-15(22)13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=GFPNGICCJQBMAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112741 SCANS=10307 54.489101 3227.0 76.016449 2782.0 76.784286 3090.0 79.902718 3287.0 84.445107 3131.0 85.531967 3608.0 104.275063 3588.0 123.786903 3266.0 157.960236 3574.0 168.019394 3565.0 218.789551 3371.0 249.074051 27639.0 271.062531 4710.0 279.030334 85397.0 280.038818 100184.0 280.069611 4616.0 289.069397 3657.0 292.59082 3139.0 293.047058 4357.0 321.040863 28626.0 342.500427 3262.0 371.046814 3643.0 376.959473 3735.0 423.972137 3677.0 461.070709 3162.0 461.56781 67409.0 462.075226 6434516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112742 PEPMASS=406.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxy-4-methoxy-5-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3 -carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H13N3O7/c1-28-18-12(23(26)27)6-9(7-13(18)24)15-11(8-21)19(22)30-17-10-4-2-3-5-14(10)29-20(25)16(15)17/h2-7,15,24H,22H2,1H3 INCHIAUX=TZESVTWNFDGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112742 SCANS=10308 60.37328 5219.0 64.006218 6195.0 64.976936 8565.0 65.014099 7460997.0 65.049683 17974.0 65.05352 6051.0 67.936607 5938.0 84.994766 5362.0 85.943062 5553.0 104.295273 8169.0 117.008751 7763.0 120.348679 5379.0 133.316742 5639.0 166.014618 9986.0 168.029114 11493.0 189.020035 7904.0 198.0327 7369.0 205.001465 7288.0 208.040298 611518.0 208.2742 13980.0 208.29454 7626.0 220.024902 220167.0 223.040604 10325.0 235.039795 187045.0 235.064438 7620.0 236.035095 26415.0 237.030029 64475.0 251.035416 30321.0 264.029907 30883.0 279.029907 49521.0 280.02655 13732.0 282.055634 6659.0 294.055054 26961.0 295.025665 9315.0 297.027893 1558053.0 308.020691 38830.0 310.049133 11672.0 325.023041 2996203.0 326.029968 6892.0 339.038605 7945.0 339.598206 24876.0 340.046448 23544294.0 341.6651 7509.0 406.068176 2811357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112743 PEPMASS=442.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxy-4-methoxy-5-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3 -carbonitrile CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H13N3O7/c1-28-18-12(23(26)27)6-9(7-13(18)24)15-11(8-21)19(22)30-17-10-4-2-3-5-14(10)29-20(25)16(15)17/h2-7,15,24H,22H2,1H3 INCHIAUX=TZESVTWNFDGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112743 SCANS=10309 53.30159 2389.0 60.434731 2320.0 65.014381 4669.0 65.150887 2222.0 65.633217 2564.0 82.415443 3732.0 95.08197 2773.0 124.612167 2321.0 157.998123 2678.0 340.046448 36024.0 374.137421 10318.0 406.068512 5765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112744 PEPMASS=350.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ampicillin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N=C(O)C(N)c3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9?,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-UWFZAAFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112744 SCANS=10310 53.039001 3724.0 55.054661 5140.0 58.995232 3625.0 59.04961 8307.0 66.75811 4017.0 69.045036 6109.0 70.028938 3163.0 70.06543 128677.0 71.073479 4354.0 72.081047 23187.0 73.788437 3957.0 74.006172 4735.0 75.02652 53813.0 79.054527 22038.0 82.065109 3604.0 83.049309 4652.0 85.010834 4817.0 85.394379 2957.0 87.026413 391760.0 89.042061 17804.0 91.054321 41739.0 94.064613 3968.0 97.039909 3249.0 98.059891 13164.0 101.059853 5377.0 102.634956 3176.0 104.052467 6707.0 105.036903 7080.0 106.065033 1420580.0 107.068382 34605.0 109.075722 5429.0 113.034508 20230.0 113.107292 4343.0 114.037109 495790.0 115.021111 162692.0 115.040352 6571.0 116.070358 95297.0 118.064842 33619.0 119.70285 3726.0 120.080551 5857.0 123.026192 30594.0 126.036957 7265.0 128.052658 30127.0 130.065781 5125.0 132.04451 14683.0 133.031555 74326.0 134.05954 6837.0 139.086426 17225.0 142.031921 21593.0 143.06369 22372.0 145.07637 14586.0 146.059967 70114.0 147.091263 6807.0 150.057693 16325.0 151.086182 20655.0 154.031952 5711.0 155.081192 4407.0 156.047272 7563.0 157.075287 14329.0 158.059753 18843.0 160.042511 3247669.0 161.046219 68604.0 163.086304 106403.0 165.064972 4228.0 171.058197 20261.0 172.042191 6893.0 173.070709 165901.0 174.055923 51702.0 175.085815 26207.0 182.026428 6526.0 183.075699 4533.0 185.070816 31778.0 186.054962 4563.0 187.051865 7155.0 189.050446 5763.0 189.068298 42903.0 190.031158 3889.0 190.097305 13519.0 191.081406 216319.0 192.084045 5363.0 200.03772 48442.0 201.065582 319144.0 202.067841 6322.0 202.096649 6262.0 203.080673 19220.0 208.107803 390141.0 209.110825 18419.0 210.021454 4372.0 213.065292 84965.0 214.096924 3575.0 215.080597 5442.0 217.040466 17636.0 217.063705 324934.0 218.027252 40071.0 218.067245 13001.0 218.092941 20032.0 222.570419 14799.0 225.103806 3538.0 227.046967 7767.0 227.080353 5326.0 227.11824 4265.0 231.122742 5300.0 234.090149 4466.0 241.060486 39285.0 244.075287 5283.0 244.600815 6583.0 245.058121 29541.0 245.105377 3728.0 248.102676 62736.0 251.115723 6712.0 253.095291 3484.0 255.111908 23530.0 259.039368 8046.0 259.070435 226868.0 260.074005 5793.0 261.10199 4106.0 262.088715 4651.0 267.077576 15940.0 270.055847 4387.0 272.073547 4046.0 275.05426 3945.0 275.113678 5995.0 275.59021 5133.0 278.128784 4349.0 279.113861 19194.0 284.104034 6988.0 287.083984 64704.0 288.05426 6124.0 288.553772 4746.0 289.098877 58008.0 296.138428 48591.0 297.059357 5591.0 297.560181 4556.0 299.103088 29558.0 304.110962 13197.0 305.095764 32692.0 306.064667 83435.0 306.122314 18590.0 306.565704 46499.0 307.068054 3837.0 307.108246 19052.0 308.139313 7647.0 308.566895 5181.0 310.086731 5067.0 315.075134 15046.0 316.062775 7587.0 318.600433 7653.0 322.119781 16886.0 324.089355 7479.0 324.134033 75637.0 327.113495 71368.0 327.607788 34991.0 328.108643 4751.0 332.106659 6023.0 333.089478 1186279.0 334.089966 70649.0 336.123352 16329.0 341.603546 40396.0 342.10498 4190.0 349.131561 8187.0 350.11618 573326.0 350.197815 22779.0 350.617767 81025.0 353.159668 46310.0 360.101868 3590.0 361.130188 6433.0 363.147095 6136.0 364.127472 48760.0 367.143585 82294.0 376.093689 13156.0 381.154266 102291.0 382.159515 6418.0 388.094238 4080.0 390.110901 7552.0 391.139252 15995.0 392.140869 5108.0 407.136536 56267.0 408.166595 30689.0 409.164673 4591.0 425.125122 17413.0 434.147247 20465.0 438.144623 8196.0 455.169434 8268.0 466.140747 5532.0 483.171143 4566.0 494.188934 3894.0 495.168304 5619.0 522.172607 5898.0 523.163757 8119.0 540.191772 123810.0 541.191223 7625.0 567.20575 38935.0 568.202942 4261.0 584.157104 5360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112745 PEPMASS=697.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ampicillin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N=C(O)C(N)c3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9?,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-UWFZAAFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112745 SCANS=10311 57.993031 4146.0 59.413849 2982.0 59.875278 3220.0 82.017181 6102.0 82.415787 5522.0 94.877449 3449.0 102.034866 3886.0 104.050972 8136.0 111.121063 3310.0 118.030083 4288.0 128.054199 14516.0 137.072388 37720.0 151.513779 3524.0 173.072021 4173.0 174.043762 16378.0 175.051544 90145.0 189.067566 42002.0 195.299591 3980.0 200.059647 4783.0 215.071335 15995.0 224.628113 3526.0 227.119446 31887.0 233.038986 8159.0 244.146194 22475.0 250.392807 4013.0 270.125092 441782.0 290.288971 3932.0 325.173584 4341.0 332.107086 12459.0 335.498169 3449.0 348.104553 7222.0 365.19812 3957.0 369.161896 3531.0 371.605499 4052.0 399.187775 35290.0 418.199677 3877.0 460.198456 97619.0 494.186188 3591.0 504.171204 43402.0 509.046295 3140.0 538.166199 13954.0 541.257507 411522.0 542.266602 3795.0 545.216309 4541.0 575.245972 85355.0 582.148743 26877.0 619.235718 176836.0 653.220093 14255.0 697.213501 1175222.0 698.216064 12873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112746 PEPMASS=699.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ampicillin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N=C(O)C(N)c3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9?,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-UWFZAAFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112746 SCANS=10312 68.973183 3386.0 69.044891 5087.0 70.065613 17775.0 74.550362 3589.0 75.02655 37645.0 79.054367 24189.0 87.026459 75763.0 91.054451 24732.0 103.192207 4624.0 106.065102 1220901.0 114.037163 95594.0 115.021187 33134.0 116.070534 31347.0 118.064697 35482.0 120.080887 32172.0 126.036781 5030.0 128.052612 26089.0 130.065628 6959.0 132.788925 4243.0 133.031723 9814.0 134.060196 4407.0 139.087234 4645.0 143.064026 7750.0 145.076035 22914.0 146.059753 84046.0 150.05896 7442.0 151.085587 5735.0 154.032059 7258.0 157.076553 9221.0 158.059845 24978.0 160.042633 555213.0 163.070908 4420.0 163.086456 136695.0 164.070419 17053.0 171.058563 4640.0 172.042526 6363.0 173.070831 194508.0 174.055634 54004.0 175.086227 30666.0 185.070755 38880.0 187.053024 5780.0 189.068588 66308.0 190.097107 32956.0 191.081512 138720.0 191.100266 5126.0 200.037491 108920.0 201.06575 226345.0 203.08139 23137.0 208.107864 160534.0 213.065674 129489.0 213.376892 4383.0 214.09697 7557.0 215.080978 8623.0 217.040161 17013.0 217.063705 132074.0 218.027512 32754.0 218.09201 27012.0 219.075836 5623.0 231.074203 7067.0 241.060211 62887.0 248.102707 208710.0 251.116928 7008.0 255.112152 6666.0 256.11853 4277.0 259.070862 194219.0 261.103912 5212.0 278.129211 6002.0 279.113525 6156.0 287.084167 54494.0 289.099762 25162.0 296.138702 18632.0 305.095154 23299.0 306.123718 24709.0 307.109192 5558.0 308.137878 8489.0 322.119781 7633.0 324.137299 29102.0 333.089844 722556.0 334.118011 24270.0 336.132996 9524.0 350.116882 133607.0 353.160889 124660.0 363.144989 35057.0 364.12851 123878.0 367.143982 30816.0 376.095764 6859.0 381.15506 190002.0 390.109131 30228.0 391.137787 38738.0 407.137573 320034.0 512.196899 47188.0 522.178894 53670.0 523.164856 7206.0 540.190552 824130.0 550.177612 9601.0 556.589661 4766.0 566.172302 55066.0 571.228149 19554.0 671.223877 5942.0 681.21698 4968.0 699.225769 2294030.0 699.719971 35858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112747 PEPMASS=392.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=s-hexylglutathione CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCSCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112747 SCANS=10313 55.018688 24172.0 55.37616 15940.0 56.050121 23008.0 57.07058 91898.0 58.995762 109683.0 64.803337 16757.0 69.068443 18501.0 73.937553 19443.0 76.022324 130412.0 76.040367 20450.0 77.79303 16463.0 81.070862 21569.0 82.379044 21489.0 82.384453 18752.0 83.086189 37083.0 84.045082 528223.0 85.101807 150602.0 86.990433 111452.0 100.111938 20004.0 101.961723 17625.0 102.055 24457.0 105.000763 32092.0 112.039703 75098.0 116.01683 1422723.0 127.09774 18297.0 129.065903 213933.0 130.050049 541315.0 143.078384 25269.0 143.089264 285939.0 144.01152 1430720.0 145.060577 71901.0 160.115555 3811228.0 162.021973 3348984.0 189.094543 92790.0 198.176987 23461.0 229.509766 19291.0 246.115814 8167491.0 263.142273 3513127.0 271.146271 30111.0 289.158813 27448.0 299.142548 44391.0 303.037262 22047.0 317.152832 685835.0 328.975891 19878.0 329.153931 130419.0 374.173309 101957.0 375.155701 74961.0 392.184753 5181335.0 405.73291 19547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112748 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=s-hexylglutathione CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCSCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112748 SCANS=10314 54.83654 21308.0 58.02943 166699.0 66.034554 24616.0 66.384369 20567.0 74.024681 660058.0 81.045677 31457.0 82.029778 26613.0 86.024673 273499.0 87.05632 45378.0 95.542999 23867.0 99.056534 533260.0 101.072067 143754.0 102.056351 46438.0 109.040176 31453.0 109.077301 41096.0 112.040619 55328.0 117.074493 336222.0 125.03537 105074.0 127.051498 126456.0 128.035446 2061617.0 135.056564 92963.0 136.195877 28992.0 141.066666 117563.0 143.04631 3100110.0 145.061768 117891.0 146.045914 379990.0 153.067017 212534.0 166.098206 113956.0 167.046814 179021.0 167.081741 177572.0 170.033844 53776.0 171.04129 100531.0 179.046295 864587.0 181.062393 57498.0 184.109253 26718.0 185.056885 154330.0 192.076996 56721.0 197.057739 243547.0 210.088516 800953.0 228.099548 28736.0 254.078552 2057133.0 261.127777 383948.0 272.08905 2262532.0 366.745941 24118.0 372.16037 1062758.0 390.170807 11821590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112749 PEPMASS=512.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H26BrNO5/c1-4-33-21-13-17(10-18(27)25(21)30)23-22(26(31)32-3)14(2)28-19-11-16(12-20(29)24(19)23)15-8-6-5-7-9-15/h5-10,13,16,23,28,30H,4,11-12H2,1-3H3 INCHIAUX=SMBAHXCBDFRXKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112749 SCANS=10315 54.948521 2547.0 92.384644 2789.0 104.830658 2848.0 129.334702 3456.0 136.215302 3583.0 158.158218 3009.0 160.038956 5781.0 164.070587 5034.0 177.837814 3126.0 186.053223 3895.0 190.086319 6887.0 192.046646 5940.0 192.06517 103673.0 218.080673 36333.0 236.107819 4885.0 264.101471 46225.0 296.127594 2557587.0 297.461182 3159.0 319.540527 2836.0 480.079102 11605.0 512.106995 65473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112750 PEPMASS=510.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H26BrNO5/c1-4-33-21-13-17(10-18(27)25(21)30)23-22(26(31)32-3)14(2)28-19-11-16(12-20(29)24(19)23)15-8-6-5-7-9-15/h5-10,13,16,23,28,30H,4,11-12H2,1-3H3 INCHIAUX=SMBAHXCBDFRXKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112750 SCANS=10316 54.90844 2853.0 62.481831 3036.0 74.311508 2796.0 78.918671 819841.0 82.402832 3759.0 92.384354 2913.0 94.120033 3006.0 104.287201 3785.0 149.048325 2958.0 164.071411 6729.0 185.932343 343080.0 186.940109 216793.0 201.927383 4016.0 203.05835 3704.0 204.577682 3202.0 214.971573 114879.0 216.066391 16532.0 218.09758 12157.0 220.078613 3446.0 224.108826 5941.0 227.218491 3054.0 234.091949 6723.0 236.10907 5397.0 266.118103 3270.0 279.090485 27969.0 294.113739 248087.0 369.099091 15281.0 422.03891 6471.0 434.00238 18554.0 478.069092 10536.0 510.092529 2184344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112751 PEPMASS=534.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H26BrNO5/c1-4-33-21-13-17(10-18(27)25(21)30)23-22(26(31)32-3)14(2)28-19-11-16(12-20(29)24(19)23)15-8-6-5-7-9-15/h5-10,13,16,23,28,30H,4,11-12H2,1-3H3 INCHIAUX=SMBAHXCBDFRXKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112751 SCANS=10317 50.293819 3170.0 61.280571 3320.0 66.512848 3859.0 74.925781 3151.0 85.201172 3031.0 92.377731 3381.0 118.652657 3985.0 147.063416 3544.0 190.755188 3184.0 220.95607 3586.0 294.576782 3765.0 296.12674 5531.0 338.124817 3507.0 505.050964 3849.0 534.088074 5548418.0 552.096619 13057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112752 PEPMASS=556.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H26BrNO5/c1-4-33-21-13-17(10-18(27)25(21)30)23-22(26(31)32-3)14(2)28-19-11-16(12-20(29)24(19)23)15-8-6-5-7-9-15/h5-10,13,16,23,28,30H,4,11-12H2,1-3H3 INCHIAUX=SMBAHXCBDFRXKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112752 SCANS=10318 53.434662 2159.0 65.536812 2269.0 69.010628 2512.0 71.407867 2866.0 77.749023 2364.0 78.918701 5775.0 81.049339 2757.0 82.407043 2528.0 92.385201 2466.0 132.370636 2637.0 185.931778 4564.0 186.939575 3427.0 306.196289 2612.0 339.394958 2308.0 510.092651 62928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112753 PEPMASS=343.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+)-Usnic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 INCHI=InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,22-24H,1-4H3/t18-/m1/s1 INCHIAUX=ICTZCAHDGHPRQR-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112753 SCANS=10319 61.99754 2187.0 83.008072 4265.0 83.013519 81322.0 133.56163 2467.0 157.987854 2826.0 202.431702 2645.0 206.897446 13056.0 231.066116 56962.0 255.066849 3748.0 259.061035 109673.0 274.8862 3727.0 286.046478 2878.0 299.092346 22474.0 301.071808 11482.0 303.407013 4597.0 313.035645 25761.0 327.048889 2959.0 328.058472 231329.0 343.082092 606862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112754 PEPMASS=345.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Usnic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 INCHI=InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,22-24H,1-4H3/t18-/m1/s1 INCHIAUX=ICTZCAHDGHPRQR-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112754 SCANS=10320 54.743179 3015.0 56.023479 2622.0 61.366268 2926.0 66.333389 2598.0 68.985527 2507.0 76.94339 2575.0 79.061653 2447.0 85.000351 2582.0 85.02845 4824.0 85.904442 2929.0 89.915756 2706.0 92.382439 2872.0 104.293533 3139.0 113.023071 2832.0 118.656647 4130.0 118.676849 2640.0 151.829224 2592.0 191.06929 11329.0 201.054138 5219.0 205.048676 6079.0 215.069519 18210.0 219.064789 45363.0 233.080261 204572.0 235.095627 14460.0 243.065323 32215.0 247.097961 3851.0 257.080536 29323.0 259.058685 3703.0 261.075134 182222.0 267.063812 10890.0 275.090698 18890.0 281.078186 19362.0 284.067627 10063.0 285.075012 60405.0 288.061707 5383.0 291.067505 4479.0 299.090515 29539.0 303.085632 174728.0 309.074158 68699.0 312.061646 29827.0 315.048309 31956.0 317.101318 30353.0 327.085419 570041.0 330.072479 199122.0 345.096069 1781823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112755 PEPMASS=209.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+ INCHIAUX=VQVQEUFKSRHRCT-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112755 SCANS=10321 50.023609 1888.0 56.103321 1940.0 61.040821 1815.0 68.032532 1899.0 82.420792 2136.0 86.705109 2216.0 87.924873 2328.0 92.995972 3842.0 103.920189 3858.0 129.034607 7835.0 137.015961 19374.0 142.992615 4783.0 145.029633 3076.0 147.045029 38672.0 165.010925 76890.0 180.989517 4402.0 181.00676 10691.0 208.982971 4351.0 209.001602 48246.0 209.08287 10478.0 319.277191 2221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112756 PEPMASS=193.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+ INCHIAUX=VQVQEUFKSRHRCT-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112756 SCANS=10322 66.469849 1914.0 66.553047 2100.0 74.727364 2065.0 107.959732 4961.0 125.963913 4877.0 128.963943 2353.0 136.250626 2053.0 137.01506 41655.0 138.994141 26201.0 146.973633 17824.0 147.022736 3369.0 165.009872 158533.0 165.034286 4755.0 169.990128 23755.0 178.991241 3208.0 193.004745 307711.0 193.122711 2153.0 201.979279 3139.0 209.874527 3601.0 209.89389 3120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112757 PEPMASS=305.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenylmethyl 2-[(5-oxo-3-thioxo-2H,4H-1,2,4-triazin-6-yl)amino]propanoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(S)nc1O)C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H14N4O3S/c1-8(14-10-11(18)15-13(21)17-16-10)12(19)20-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H2,15,17,18,21) INCHIAUX=LDLKUNXNYVANLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112757 SCANS=10323 57.393711 2121.0 57.97192 5321.0 57.975189 123549.0 59.70874 2763.0 60.785919 2180.0 67.029747 9359.0 77.683594 2172.0 84.986397 54663.0 93.021141 2715.0 109.015778 3904.0 110.036057 53113.0 112.980942 3239.0 120.020241 13299.0 127.992142 5406.0 135.031418 23591.0 138.031326 9659.0 141.983734 4110.0 141.995422 53118.0 146.961411 23889.0 154.008133 85381.0 154.990692 2743.0 155.00351 42262.0 155.987305 11281.0 163.026169 49105.0 169.019073 189053.0 174.956161 97728.0 180.029541 5438.0 182.003189 3847.0 197.014008 127456.0 264.989716 3226.0 271.083832 12277.0 304.914368 14715.0 304.989777 35102.0 305.071411 1352901.0 308.090607 3024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112758 PEPMASS=307.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 2-[(5-oxo-3-thioxo-2H,4H-1,2,4-triazin-6-yl)amino]propanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(S)nc1O)C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H14N4O3S/c1-8(14-10-11(18)15-13(21)17-16-10)12(19)20-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H2,15,17,18,21) INCHIAUX=LDLKUNXNYVANLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112758 SCANS=10324 65.039017 27196.0 67.845108 2812.0 88.335831 2739.0 91.054382 3454038.0 96.857323 3332.0 103.544777 2958.0 115.622917 2829.0 171.033279 27895.0 183.033752 3848.0 199.028152 5938.0 229.038696 37938.0 261.080231 516653.0 307.085449 997937.0 307.151031 31440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112759 PEPMASS=443.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112759 SCANS=10325 53.126579 2517.0 55.018341 28829.0 61.32946 2954.0 81.070107 4875.0 86.043373 3048.0 90.976562 6002.0 104.286034 2894.0 107.049217 62055.0 108.180206 3123.0 121.018463 5231.0 121.028343 146881.0 121.064789 19865.0 131.049088 5782.0 145.064896 25207.0 147.044159 4028.0 147.080383 9648.0 161.059631 14460.0 167.0858 4520.0 173.059341 13500.0 179.085861 4140.0 181.066559 4267.0 181.101776 4374.0 183.080154 3288.0 189.127182 148601.0 191.08551 5742.0 193.101379 3023.0 194.072632 4562.0 195.079575 13314.0 196.088272 4579.0 207.0802 39149.0 208.08815 3793.0 209.094559 25922.0 211.074799 7109.0 211.110855 13501.0 213.091751 4606.0 219.080429 11481.0 221.095673 6915.0 224.083084 22747.0 225.090332 5813.0 234.065521 5848.0 235.074799 12050.0 236.083145 3800.0 237.090714 144278.0 238.098175 6805.0 239.106537 77064.0 249.090576 71828.0 252.077866 23519.0 255.101166 156295.0 255.130997 5870.0 267.101196 1610638.0 306.895203 5311.0 330.68573 2784.0 361.143097 104803.0 442.064819 3220.0 443.221008 835618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112760 PEPMASS=441.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112760 SCANS=10326 55.14666 3442.0 56.469101 3186.0 69.315102 3404.0 73.961723 3765.0 73.966789 3372.0 86.329407 3886.0 93.0345 17580.0 108.021683 7895.0 123.532059 3346.0 128.983154 3428.0 131.050125 4491.0 146.037857 4095.0 148.040024 7683.0 148.053116 161629.0 174.03183 6374.0 175.040924 6215.0 175.112991 478572.0 215.604767 3893.0 223.078217 6784.0 224.086838 5519.0 235.077057 4318.0 236.083908 17883.0 237.092331 1488589.0 242.9879 3724.0 250.063522 37492.0 251.071564 450826.0 252.079025 8523.0 253.088318 4972.0 265.087311 1808041.0 266.094879 190753.0 268.075623 5502.0 281.080994 23258.0 282.053162 6007.0 298.084991 170048.0 409.182037 101943.0 415.796783 4030.0 420.975525 8931.0 426.187012 8193.0 441.207611 10882896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112761 PEPMASS=465.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112761 SCANS=10327 53.70039 2958.0 54.5257 3446.0 63.926819 4102.0 74.475807 3623.0 83.84053 3782.0 163.446793 3409.0 171.040802 5795.0 198.101852 25155.0 261.087891 17277.0 275.067871 36354.0 289.083313 45594.0 290.090698 24552.0 292.06958 20469.0 322.079407 29237.0 351.098877 21360.0 365.11319 22202.0 382.117676 86446.0 383.124695 1634771.0 462.622864 14964.0 465.203125 10776784.0 467.805939 7246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112762 PEPMASS=441.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112762 SCANS=10328 50.746231 2927.0 66.749367 2822.0 84.098503 2727.0 89.269997 2204.0 92.384758 3453.0 104.295792 3389.0 134.821823 2513.0 137.520935 2650.0 148.052902 24224.0 174.956085 15626.0 175.112564 43596.0 190.883316 2794.0 237.091843 176038.0 251.070892 39908.0 265.086823 214313.0 266.094421 24119.0 298.084167 27676.0 304.914612 26326.0 311.16745 3419.0 409.181274 5637.0 441.207062 1184066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112763 PEPMASS=883.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112763 SCANS=10329 65.120407 3427.0 87.300301 3968.0 92.382942 4468.0 113.661217 4050.0 158.733154 4069.0 175.113129 14772.0 217.60701 3681.0 237.092056 30503.0 239.202194 3677.0 251.071777 4525.0 265.086761 42808.0 376.447693 3977.0 441.207855 423108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112764 PEPMASS=465.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112764 SCANS=10330 80.316254 2554.0 86.343338 2864.0 120.837288 2761.0 125.015717 2799.0 133.289124 2639.0 136.19136 2370.0 210.930374 3198.0 261.143921 2748.0 274.265228 2691.0 275.065643 2742.0 292.912842 2587.0 373.119415 2515.0 383.125275 281243.0 465.203583 1428969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112765 PEPMASS=385.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-chloroacetylamino)-3-[6-(phenylmethoxy)indol-3-yl]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)N=C(O)CCl INCHI=InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26) INCHIAUX=AHLXYBMYSMXNBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112765 SCANS=10331 66.748047 2347.0 91.336906 2172.0 112.985733 103083.0 113.011749 17845.0 114.019638 35726.0 127.875504 2106.0 144.045959 3186.0 145.539764 2518.0 164.72525 2391.0 170.384674 2643.0 180.973404 22340.0 190.213547 2590.0 220.648331 2783.0 234.093063 4446.0 248.960693 44421.0 258.065002 47929.0 316.949097 4402.0 326.172943 2747.0 349.119659 123210.0 384.981384 13793.0 385.097015 39790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112766 PEPMASS=387.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-chloroacetylamino)-3-[6-(phenylmethoxy)indol-3-yl]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)N=C(O)CCl INCHI=InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26) INCHIAUX=AHLXYBMYSMXNBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112766 SCANS=10332 51.511021 3706.0 63.563591 2978.0 65.038857 28627.0 70.028954 3752.0 82.393242 4067.0 91.054268 2367631.0 101.521873 3516.0 102.054764 69497.0 108.044151 26374.0 113.023201 15454.0 115.053864 37235.0 117.069389 32612.0 118.005257 6550.0 118.647186 3817.0 122.059631 3662.0 128.033936 52384.0 132.080841 23061.0 133.052322 7665.0 133.06427 6561.0 134.05957 6740.0 145.999939 13981.0 146.059753 119372.0 158.059662 86311.0 159.067917 17034.0 160.060013 115522.0 160.075226 6543.0 161.059296 35100.0 164.010605 17277.0 170.059784 19326.0 172.076035 14888.0 174.078659 13514.0 175.060837 4797.0 186.053879 4763.0 188.054962 84978.0 198.054733 73916.0 200.106842 38112.0 201.065613 51826.0 203.058014 7967.0 206.095825 15996.0 208.05162 7647.0 208.111847 15610.0 216.065018 126454.0 218.095444 42641.0 219.079605 14532.0 219.101273 4537.0 220.1129 4885.0 221.083359 21946.0 222.091644 28994.0 224.106979 52200.0 231.079651 6974.0 233.082916 15398.0 234.091003 98387.0 235.098724 4275.0 236.106445 4561251.0 237.110886 35229.0 238.121185 4024.0 248.106369 522281.0 250.049683 192982.0 250.120758 4732.0 251.057861 22434.0 252.100967 46417.0 263.057709 62023.0 264.124939 30449.0 265.073242 18654.0 265.133087 30845.0 266.115417 3963.0 276.101257 263511.0 276.13559 8468.0 277.037689 3849.0 278.116943 5960.0 280.096161 23309.0 287.117249 8448.0 291.050964 15393.0 294.111572 843617.0 309.062714 138068.0 312.12146 22964.0 314.092987 6091.0 323.094086 42582.0 324.077087 15241.0 333.121613 7085.0 341.104187 1187093.0 351.087708 16800.0 351.1315 7394.0 369.098999 483988.0 370.081635 14432.0 387.109314 2223794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112767 PEPMASS=409.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-chloroacetylamino)-3-[6-(phenylmethoxy)indol-3-yl]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)N=C(O)CCl INCHI=InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26) INCHIAUX=AHLXYBMYSMXNBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112767 SCANS=10333 91.054077 15846.0 92.378769 3232.0 104.283119 3925.0 114.156998 2615.0 140.064926 3097.0 168.041779 57975.0 182.042282 5714.0 196.06044 12682.0 212.773865 3190.0 225.041 5398.0 238.070312 22527.0 266.648865 2471.0 268.387268 2924.0 287.114899 295874.0 318.03656 98539.0 318.081207 57672.0 409.090851 1679173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112768 PEPMASS=771.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-chloroacetylamino)-3-[6-(phenylmethoxy)indol-3-yl]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)N=C(O)CCl INCHI=InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26) INCHIAUX=AHLXYBMYSMXNBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112768 SCANS=10334 57.505562 3014.0 60.138741 2731.0 69.340233 3821.0 79.152489 3148.0 92.381844 4190.0 113.012001 19425.0 113.380943 3470.0 114.019623 29086.0 120.014412 3458.0 136.211487 4331.0 163.232956 3414.0 226.971298 3767.0 258.065643 26320.0 293.159546 3739.0 349.119659 99070.0 385.096558 527351.0 536.483948 4720.0 739.656921 3440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112769 PEPMASS=486.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(4-chlorophenyl)-2-{N-[2-(2-methylindol-3-yl)ethyl]ac etylamino}acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N(CCc1c(C)[nH]c2ccccc12)C(C(O)=Nc1c(C)cccc1C)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H30ClN3O2/c1-18-8-7-9-19(2)27(18)32-29(35)28(22-12-14-23(30)15-13-22)33(21(4)34)17-16-24-20(3)31-26-11-6-5-10-25(24)26/h5-15,28,31H,16-17H2,1-4H3,(H,32,35) INCHIAUX=CRXIHWBEEGWGCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112769 SCANS=10335 58.02943 3165.0 66.063591 2767.0 67.966743 3479.0 73.974907 3307.0 111.000687 3609.0 125.015953 3747.0 135.996063 11829.0 136.252655 2774.0 139.032532 22562.0 140.028366 3150.0 144.968826 2953.0 146.061264 11860.0 146.96077 11912.0 153.01123 3309.0 155.027405 2751.0 156.082077 806903.0 166.006256 14414.0 182.038055 1360888.0 196.016724 12647.0 213.103363 5523.0 231.113617 4944.0 297.117126 4948.0 311.095978 6818.0 329.106506 14826.0 339.126984 293238.0 365.104156 3739.0 444.184174 18731.0 486.195282 867531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112770 PEPMASS=510.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(4-chlorophenyl)-2-{N-[2-(2-methylindol-3-yl)ethyl]ac etylamino}acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N(CCc1c(C)[nH]c2ccccc12)C(C(O)=Nc1c(C)cccc1C)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H30ClN3O2/c1-18-8-7-9-19(2)27(18)32-29(35)28(22-12-14-23(30)15-13-22)33(21(4)34)17-16-24-20(3)31-26-11-6-5-10-25(24)26/h5-15,28,31H,16-17H2,1-4H3,(H,32,35) INCHIAUX=CRXIHWBEEGWGCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112770 SCANS=10336 60.056061 3749.0 71.347893 3605.0 78.066383 3200.0 92.380463 5003.0 112.307762 3604.0 125.913139 3634.0 131.752289 4396.0 146.096542 40819.0 158.096481 207719.0 180.078308 13568.0 186.088745 4205.0 197.10498 112795.0 208.013565 7288.0 209.22168 4359.0 209.241531 11496.0 232.013199 30247.0 239.115021 37808.0 297.115784 8134.0 314.340363 4075.0 319.096954 118909.0 335.090881 8541.0 353.102142 20394.0 365.102448 210216.0 365.153259 7686.0 371.531006 3083.0 389.102264 35894.0 492.181519 66476.0 507.216339 6672.0 510.191833 7564564.0 513.192993 8216.0 519.682556 3452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112771 PEPMASS=532.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(4-chlorophenyl)-2-{N-[2-(2-methylindol-3-yl)ethyl]ac etylamino}acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N(CCc1c(C)[nH]c2ccccc12)C(C(O)=Nc1c(C)cccc1C)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H30ClN3O2/c1-18-8-7-9-19(2)27(18)32-29(35)28(22-12-14-23(30)15-13-22)33(21(4)34)17-16-24-20(3)31-26-11-6-5-10-25(24)26/h5-15,28,31H,16-17H2,1-4H3,(H,32,35) INCHIAUX=CRXIHWBEEGWGCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112771 SCANS=10337 73.722961 2665.0 73.978523 2570.0 110.271423 3069.0 118.625481 2426.0 130.019745 2403.0 156.082062 54997.0 158.032776 3227.0 182.038086 83604.0 189.951416 2574.0 191.946121 4032.0 277.865662 2592.0 339.126251 18655.0 360.376282 3075.0 486.195282 127529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112772 PEPMASS=488.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(4-chlorophenyl)-2-{N-[2-(2-methylindol-3-yl)ethyl]ac etylamino}acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N(CCc1c(C)[nH]c2ccccc12)C(C(O)=Nc1c(C)cccc1C)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H30ClN3O2/c1-18-8-7-9-19(2)27(18)32-29(35)28(22-12-14-23(30)15-13-22)33(21(4)34)17-16-24-20(3)31-26-11-6-5-10-25(24)26/h5-15,28,31H,16-17H2,1-4H3,(H,32,35) INCHIAUX=CRXIHWBEEGWGCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112772 SCANS=10338 72.264259 2587.0 73.115311 2630.0 77.452911 3104.0 92.613457 2853.0 143.073242 11491.0 156.081146 3839.0 157.088516 41753.0 157.961914 2740.0 158.09642 1258260.0 172.099152 5139.0 214.10965 26604.0 218.39473 3143.0 268.784058 3147.0 280.09079 4143.0 297.092621 46080.0 339.120544 46414.0 367.120789 756087.0 381.123169 3682.0 417.100037 4872.0 443.14502 31142.0 488.193481 5502.0 488.672882 129766.0 489.139618 4528.0 729.209167 5377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112773 PEPMASS=424.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(C)c(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18FN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-14-6-5-13(2)16(22)9-14/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=OUHWEALRGXTYNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112773 SCANS=10339 67.674538 3372.0 73.943367 3501.0 80.294487 3392.0 92.369148 3671.0 109.489372 3364.0 208.359634 7463.0 208.378891 4458.0 212.081039 42723.0 213.089127 18894.0 220.116501 4098.0 230.038071 36532.0 244.053314 435660.0 257.048523 204591.0 262.064148 46948.0 271.064178 2479381.0 297.727173 5893.0 299.059052 10395203.0 300.400604 7089.0 406.112427 26081.0 416.237701 3787.0 424.122681 1644829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112774 PEPMASS=422.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(C)c(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18FN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-14-6-5-13(2)16(22)9-14/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=OUHWEALRGXTYNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112774 SCANS=10340 65.014091 11078.0 65.998108 13331.0 82.406891 2924.0 84.626709 2880.0 92.025398 30430.0 118.662209 3352.0 155.061539 177597.0 162.035812 53287.0 163.043549 6428.0 168.028549 13490.0 176.017487 61775.0 196.023758 278296.0 198.066544 4527.0 208.445221 6811.0 208.466187 5879.0 224.67778 2797.0 225.078293 937061.0 228.060776 5091.0 241.072479 19921.0 255.036163 5216.0 256.042511 291158.0 257.050262 198783.0 269.050354 24240.0 271.066284 83669.0 272.004089 3085.0 297.045258 63902.0 303.255005 2978.0 348.126617 119000.0 422.109436 1699890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112775 PEPMASS=446.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(C)c(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18FN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-14-6-5-13(2)16(22)9-14/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=OUHWEALRGXTYNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112775 SCANS=10341 82.388344 4133.0 104.27803 3738.0 105.070183 5644.0 105.542084 4295.0 136.148499 3427.0 187.40036 3267.0 208.398758 12968.0 227.091949 26048.0 230.036484 4559.0 244.053299 38550.0 245.05687 7943.0 249.07399 61628.0 250.525421 5443.0 251.526733 4386.0 257.048553 19504.0 259.064148 6626.0 267.087433 4026.0 268.053619 5695.0 271.064148 194470.0 272.066467 30484.0 273.060577 7148.0 277.055817 8551.0 277.560913 3968.0 279.029572 69973.0 280.038208 126307.0 287.038055 4308.0 289.069794 12317.0 293.044525 13209.0 299.059998 121302.0 300.060791 18248.0 301.058594 14608.0 315.02063 5160.0 321.039825 53040.0 333.031525 64154.0 334.035339 15913.0 347.048096 23200.0 351.042389 73145.0 352.042786 13218.0 353.045837 6471.0 355.017578 6890.0 361.034851 4338.0 365.059662 6376.0 373.027374 38954.0 382.537292 4587.0 408.066803 97174.0 409.069336 30693.0 410.065491 67084.0 411.068665 6520.0 431.081177 5287.0 443.676453 5435.0 445.553162 665854.0 446.04776 2145579.0 446.104828 5844579.0 446.550842 714814.0 464.024963 14344.0 465.026642 7500.0 466.022186 13774.0 482.033691 61042.0 483.037964 29466.0 484.032623 47858.0 485.03537 4309.0 500.046661 14488.0 502.045227 5504.0 585.506958 4429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112776 PEPMASS=434.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2CC2CCCO2)c(Cl)c1 INCHI=InChI=1S/C19H20ClN5O3S/c1-11-4-5-14(13(20)7-11)23-15(26)9-29-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-28-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=NVUKXGTYJOCEHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112776 SCANS=10342 52.013828 2650.0 53.667961 2617.0 53.673828 2462.0 57.070358 37070.0 67.050827 3552.0 67.054619 101135.0 69.012329 2652.0 85.06498 330034.0 87.19812 2754.0 89.376472 2655.0 92.366913 3705.0 99.542229 2710.0 104.274879 3235.0 118.644562 2666.0 128.996002 3233.0 140.757111 2606.0 158.738419 2910.0 181.017212 38828.0 183.033463 25781.0 193.783569 2757.0 209.012512 263427.0 265.073883 41477.0 267.046875 2876.0 293.069763 2316273.0 352.542542 3026.0 434.103973 576260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112777 PEPMASS=432.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2CC2CCCO2)c(Cl)c1 INCHI=InChI=1S/C19H20ClN5O3S/c1-11-4-5-14(13(20)7-11)23-15(26)9-29-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-28-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=NVUKXGTYJOCEHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112777 SCANS=10343 50.085899 2697.0 51.825378 2642.0 56.178631 2328.0 60.541988 2675.0 65.531082 2499.0 66.746834 2957.0 67.471733 2573.0 84.427261 2673.0 86.202316 2567.0 104.812462 2693.0 114.41674 3081.0 118.663208 3809.0 133.955948 2714.0 134.214569 2580.0 135.031281 91074.0 136.218414 2904.0 149.071411 27891.0 165.995697 16558.0 167.003922 5338.0 176.01825 3689.0 178.006592 17619.0 179.002869 77808.0 179.016891 3667.0 180.010651 5691.0 183.999222 15054.0 185.002548 3095.0 211.556091 2715.0 211.994339 78133.0 212.923248 3835.0 217.073364 10379.0 219.088745 416207.0 224.79097 3243.0 235.08429 11994.0 250.053055 457439.0 251.060852 296723.0 263.059601 31272.0 265.075928 71621.0 274.049072 4729.0 287.048248 2718.0 291.056091 139645.0 358.107269 62433.0 389.084106 4220.0 396.113098 3294.0 432.090179 1085260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112778 PEPMASS=456.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2CC2CCCO2)c(Cl)c1 INCHI=InChI=1S/C19H20ClN5O3S/c1-11-4-5-14(13(20)7-11)23-15(26)9-29-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-28-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=NVUKXGTYJOCEHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112778 SCANS=10344 56.644241 2985.0 103.99926 3428.0 172.035583 5419.0 189.991638 203609.0 190.999512 42096.0 202.999237 4726.0 204.008179 3231.0 230.994324 25505.0 241.068817 12651.0 243.084976 255326.0 256.72699 3210.0 275.057373 3251.0 287.056976 11812.0 315.051605 50376.0 371.977173 6268.0 372.027985 83036.0 453.576569 5544.0 455.579437 21869.0 456.085968 5521886.0 458.618164 4359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112779 PEPMASS=249.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trolox CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2 INCHI=InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17) INCHIAUX=GLEVLJDDWXEYCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112779 SCANS=10345 50.458839 2774.0 57.4119 2999.0 58.991001 60918.0 59.01355 25142.0 59.016258 2750.0 59.54966 3280.0 60.986629 11187.0 68.995407 130693.0 85.02935 74952.0 99.045174 262125.0 100.205231 2785.0 104.272537 3660.0 109.023071 2958.0 111.081589 50611.0 112.411583 2622.0 112.985687 1881538.0 118.632057 2979.0 123.044746 3514.0 125.024422 48048.0 128.138687 3023.0 137.060791 62248.0 139.076477 189433.0 150.068741 14175.0 152.978287 188674.0 154.973938 1115009.0 163.07666 235826.0 164.047424 13676.0 164.084732 22164.0 165.055511 5280.0 169.844833 2813.0 175.077072 5559.0 175.11264 19509.0 176.084412 73228.0 177.092422 148186.0 180.913025 3875.0 180.973312 23128.0 181.087097 6771.0 187.113007 12899.0 190.100006 35558.0 193.123428 3512.0 195.102066 3280.0 196.968185 26846.0 201.092392 23000.0 204.115173 43637.0 205.123566 214493.0 209.120972 3706.0 219.078735 5148.0 219.102936 152420.0 230.950546 3378.0 248.961807 57415.0 249.113571 3365325.0 392.357758 3202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112780 PEPMASS=509.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ECDYSONE CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C INCHI=InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 INCHIAUX=UPEZCKBFRMILAV-JMZLNJERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112780 SCANS=10346 50.07283 3084.0 53.616379 2356.0 56.075722 2357.0 63.1633 2519.0 82.407272 3152.0 104.30323 3548.0 137.716507 2591.0 174.95578 22361.0 211.258041 3050.0 304.913879 38854.0 323.258698 3169.0 372.901001 4862.0 440.889862 3460.0 445.299194 4891.0 463.30603 64617.0 482.301697 3028.0 509.31189 780569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112781 PEPMASS=447.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ECDYSONE CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C INCHI=InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 INCHIAUX=UPEZCKBFRMILAV-JMZLNJERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112781 SCANS=10347 59.049122 2908.0 60.85194 3015.0 63.514462 2797.0 67.054657 59532.0 69.070259 42730.0 71.085472 4081.0 79.053963 12087.0 81.070152 224573.0 90.869118 2944.0 92.379478 3190.0 93.069366 19711.0 95.085602 25656.0 97.064423 5305.0 99.080467 467678.0 99.091263 12932.0 105.069542 7073.0 107.084747 19743.0 109.063606 3936.0 109.101173 540422.0 109.113358 13566.0 111.079872 3799.0 119.085037 6070.0 121.100456 13882.0 123.07975 5237.0 123.116241 4122.0 127.110901 20291.0 131.084946 5631.0 133.100464 13629.0 135.080856 3451.0 135.116226 5354.0 137.059219 5259.0 139.111053 3403.0 143.084641 4727.0 145.100189 15399.0 147.079315 5728.0 147.116379 12577.0 149.132217 7118.0 157.100876 6511.0 159.116745 6263.0 161.132004 13865.0 165.126831 11347.0 173.095596 26921.0 173.132004 6453.0 175.111023 6787.0 175.146881 4502.0 179.143234 21849.0 183.116241 5470.0 185.132309 5011.0 187.110825 4117.0 187.146164 4024.0 189.090591 6531.0 191.106506 6716.0 197.131546 4882.0 199.109772 6372.0 199.147583 7477.0 201.126984 3828.0 204.04715 3662.0 207.118073 4251.0 211.111435 5021.0 211.14798 4321.0 213.126526 7390.0 215.141861 6594.0 217.158752 4932.0 225.127563 7185.0 227.142303 16793.0 231.137939 15883.0 231.405151 3394.0 237.162567 6389.0 238.137619 3119.0 239.178665 7146.0 249.148087 14128.0 255.174332 2987.0 257.156738 3642.0 263.162689 4028.0 265.160034 3975.0 265.194 4016.0 267.173248 14756.0 267.205353 3066.0 275.080475 3219.0 283.16922 25265.0 285.184631 65128.0 301.179291 133760.0 302.187286 48668.0 303.19516 125762.0 311.197906 4357.0 313.214874 19780.0 315.192444 3414.0 315.230652 3902.0 329.210602 7305.0 331.226044 312601.0 337.214905 5636.0 343.225983 7287.0 347.222321 6335.0 355.225159 20514.0 373.237762 6355.0 393.2789 23769.0 411.288269 149356.0 428.851929 5253.0 429.299255 1330173.0 447.309845 1108698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112782 PEPMASS=487.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ECDYSONE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C INCHI=InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 INCHIAUX=UPEZCKBFRMILAV-JMZLNJERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112782 SCANS=10348 52.965351 2557.0 53.553638 2833.0 65.710098 3403.0 74.36438 2968.0 75.125923 2641.0 87.177567 3285.0 92.377892 3460.0 117.225227 2935.0 118.65609 3400.0 130.36087 3499.0 136.214783 3609.0 232.187256 3924.0 283.165833 3451.0 370.388336 3287.0 385.215057 3136.0 391.842133 3341.0 448.275116 6587.0 448.770203 5287.0 457.28183 18043.0 457.782349 20235.0 466.283569 60030.0 466.783875 56694.0 466.850952 4051.0 467.289948 5601.0 475.290466 12321.0 475.79184 5668.0 487.302582 5546689.0 505.313019 91618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112783 PEPMASS=499.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ECDYSONE CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C INCHI=InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 INCHIAUX=UPEZCKBFRMILAV-JMZLNJERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112783 SCANS=10349 57.308559 2579.0 64.476501 2429.0 65.686058 2779.0 73.961227 2764.0 78.146896 2283.0 82.409187 4924.0 136.225479 2764.0 150.082581 2596.0 157.991013 3800.0 176.232697 2726.0 207.634781 15413.0 275.640106 2563.0 442.659729 2520.0 499.282837 248919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112784 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5- carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(OC)c1O INCHI=InChI=1S/C16H16N4O4/c1-7-12-13(9(6-17)15(18)24-16(12)20-19-7)8-4-10(22-2)14(21)11(5-8)23-3/h4-5,13,21H,18H2,1-3H3,(H,19,20) INCHIAUX=QVROFUWEHUQXAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112784 SCANS=10350 55.66103 3328.0 61.615311 3114.0 90.531319 3151.0 92.049812 3286.0 95.048759 5459.0 98.9842 34412.0 99.055237 35054.0 102.853699 3502.0 111.054878 22702.0 118.664467 3733.0 120.055008 11876.0 123.043411 27935.0 124.050346 6683.0 130.0392 4717.0 134.03421 12171.0 140.046539 24374.0 150.065781 66818.0 153.054398 57587.0 155.069992 236612.0 160.076126 5239.0 170.046677 25074.0 171.054932 4183.0 175.061111 2938590.0 175.470169 3872.0 176.066498 14501.0 180.065353 13728.0 188.055405 6071.0 198.041489 35866.0 201.065903 4798.0 202.07338 17983.0 203.081085 58248.0 206.092865 19449.0 207.065018 16155.0 216.048935 48270.0 216.068573 5046.0 217.060562 6443.0 219.075455 15153.0 220.082764 4272.0 230.067169 22265.0 231.076004 446614.0 232.083069 5766.0 233.091461 98467.0 234.062134 5006.0 235.108246 3961.0 241.082321 26956.0 246.075989 16453.0 247.070969 21411.0 248.078766 44931.0 249.086502 57993.0 251.067688 23649.0 252.997269 3711.0 258.086304 4850.0 259.093323 4687.0 262.125275 4771.0 263.101898 3701403.0 264.109863 83504.0 265.003937 3464.0 268.095215 14427.0 269.076508 22881.0 269.105774 5884.0 270.087433 6691.0 271.068695 40862.0 273.10965 17995.0 274.081085 46705.0 274.117523 15853.0 283.081909 25377.0 287.089478 39235.0 289.10495 44671.0 296.091705 7784.0 297.100311 40655.0 298.10675 37997.0 299.075684 12706.0 302.112518 576424.0 312.096497 60598.0 313.091644 5145.0 314.09964 27058.0 329.123444 4061521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112785 PEPMASS=351.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5- carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(OC)c1O INCHI=InChI=1S/C16H16N4O4/c1-7-12-13(9(6-17)15(18)24-16(12)20-19-7)8-4-10(22-2)14(21)11(5-8)23-3/h4-5,13,21H,18H2,1-3H3,(H,19,20) INCHIAUX=QVROFUWEHUQXAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112785 SCANS=10351 52.702499 2291.0 64.883842 2173.0 68.213341 2684.0 73.508163 2280.0 82.40023 3673.0 104.285553 2664.0 130.806427 2623.0 157.970245 2557.0 170.429993 2358.0 270.528534 2589.0 351.10556 1899092.0 369.117676 2920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112786 PEPMASS=327.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5- carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(OC)c1O INCHI=InChI=1S/C16H16N4O4/c1-7-12-13(9(6-17)15(18)24-16(12)20-19-7)8-4-10(22-2)14(21)11(5-8)23-3/h4-5,13,21H,18H2,1-3H3,(H,19,20) INCHIAUX=QVROFUWEHUQXAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112786 SCANS=10352 65.014091 44791.0 104.302452 3028.0 125.258308 2748.0 142.288452 2709.0 146.937973 4333.0 163.571976 2365.0 173.045959 27957.0 183.077042 2744.0 190.927902 4805.0 231.040512 16672.0 240.197739 2407.0 242.055145 2390.0 242.98732 2824.0 246.065262 9784.0 247.073914 5077.0 259.108063 10217.0 261.088715 18429.0 270.052032 29328.0 297.062469 97306.0 310.081421 2798.0 311.077667 25344.0 312.086121 142055.0 323.692535 2532.0 327.109619 1059986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112787 PEPMASS=205.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NEROLIDOL CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(O)CCC=C(C)CCC=C(C)C INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112787 SCANS=10353 55.054699 25782.0 56.04982 2802.0 57.070358 33035.0 67.054512 40642.0 69.070198 165355.0 71.085823 23722.0 71.631371 2868.0 72.937553 6556.0 74.308678 2909.0 79.054588 35903.0 81.070084 515362.0 82.381683 3032.0 83.085678 95665.0 84.959991 12680.0 85.101357 2522.0 87.464363 2507.0 91.054283 5267.0 91.095367 2910.0 93.069908 237104.0 95.085541 491040.0 97.101158 131404.0 105.069923 6254.0 107.085403 316991.0 109.101089 500938.0 111.116577 62291.0 113.963501 155965.0 119.084557 3104.0 121.101097 1403867.0 123.116676 236458.0 125.13269 12079.0 131.973953 49245.0 135.116669 422741.0 136.185974 3133.0 137.132431 24520.0 149.023392 18970.0 149.132401 900346.0 154.98999 39727.0 163.147919 105441.0 163.976227 3348.0 177.164139 13409.0 181.987061 5655.0 205.194885 1141990.0 206.232498 2729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112788 PEPMASS=205.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NEROLIDOL CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(O)CCC=C(C)CCC=C(C)C INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112788 SCANS=10354 52.989681 2101.0 55.054649 4894.0 57.070141 18014.0 67.054573 10359.0 69.070183 47516.0 71.085838 4973.0 79.054413 9345.0 81.070038 180385.0 83.085579 31438.0 90.368149 2881.0 93.069969 78003.0 95.078629 5217.0 95.085518 153141.0 97.101143 33620.0 100.452728 2358.0 104.275352 3407.0 107.085358 96692.0 109.101067 159478.0 111.116409 18248.0 113.963547 132841.0 121.101028 576556.0 123.116623 77261.0 131.973892 40742.0 135.116608 136946.0 137.132431 5136.0 149.023209 41287.0 149.132217 316620.0 154.990051 45051.0 159.183823 2275.0 163.148132 36338.0 177.164932 3844.0 205.194717 376938.0 220.61496 2318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112789 PEPMASS=444.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)c(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15ClFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-12-4-7-15(22)14(21)8-12/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=ZPHLXBYNYXEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112789 SCANS=10355 65.31926 2852.0 92.356079 3878.0 96.733299 3001.0 104.261047 3604.0 169.021576 3631.0 190.032059 7154.0 212.081726 87925.0 213.088974 27855.0 216.059296 6692.0 230.038193 68703.0 238.083557 6244.0 244.053497 745328.0 257.048431 180959.0 262.064392 43175.0 271.064362 1959650.0 299.059265 5958352.0 427.072723 4080.0 444.068481 1248886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112790 PEPMASS=442.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)c(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15ClFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-12-4-7-15(22)14(21)8-12/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=ZPHLXBYNYXEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112790 SCANS=10356 52.84111 2745.0 54.285099 2399.0 54.76276 2673.0 57.975208 22582.0 65.01416 11313.0 65.9981 12384.0 92.025322 25311.0 110.605423 2827.0 123.028 3088.0 136.203659 3151.0 138.840271 2742.0 155.061615 193198.0 179.992584 89646.0 182.971527 4085.0 182.98941 83937.0 187.974594 35071.0 195.96315 12491.0 197.05899 5806.0 198.069351 3271.0 215.969193 380299.0 225.078247 420350.0 228.060303 11924.0 241.073029 25128.0 255.035263 13413.0 255.09079 3319.0 256.04245 220201.0 257.050476 276190.0 269.05011 40286.0 271.06601 93649.0 297.045166 72964.0 317.991364 3575.0 325.930542 3396.0 368.071777 176640.0 384.053223 3308.0 394.294617 3110.0 442.054749 1376537.0 464.652649 3214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112791 PEPMASS=466.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)c(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15ClFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-12-4-7-15(22)14(21)8-12/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=ZPHLXBYNYXEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112791 SCANS=10357 57.609982 2814.0 61.53854 3443.0 62.910252 3283.0 118.064888 28849.0 118.667892 3260.0 124.717468 3134.0 133.075577 6664.0 207.057877 4791.0 208.371582 3992.0 208.391525 12351.0 231.086823 49794.0 232.071518 4866.0 232.094894 14284.0 233.102966 3793.0 244.052231 5900.0 249.074036 18329.0 271.064209 7104.0 279.030304 54092.0 280.038025 56280.0 299.059509 21045.0 305.071106 6277.0 321.040985 13393.0 423.107208 3835.0 465.540985 78590.0 466.050293 5933427.0 466.534546 24947.0 468.219147 3702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112792 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Epicatechin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112792 SCANS=10358 66.099403 2256.0 67.570007 2150.0 81.034248 2393.0 82.0765 2207.0 86.815033 2370.0 88.735977 2142.0 95.050018 4607.0 97.029503 4526.0 104.299713 3367.0 109.029442 48047.0 121.029213 2906.0 122.037628 2373.0 123.045326 20220.0 125.024292 40355.0 135.045135 3089.0 136.228394 2503.0 137.024323 27185.0 139.039688 9619.0 146.782364 2455.0 149.024582 4463.0 151.039719 25007.0 158.977737 3037.0 161.059814 8192.0 162.033096 3135.0 164.011078 3676.0 165.004974 2600.0 165.019333 13070.0 167.034073 4118.0 174.955963 12552.0 175.076431 2816.0 175.507019 2507.0 179.034775 26713.0 187.039566 10693.0 188.047836 11424.0 198.321121 2525.0 202.063019 3199.0 203.036301 2496.0 203.071136 42108.0 205.050583 27093.0 213.262329 2161.0 221.081833 11814.0 222.655533 2494.0 227.071762 9555.0 231.027573 2581.0 245.081589 104624.0 261.890594 3540.0 271.059875 3987.0 289.071594 431788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112793 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Epicatechin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112793 SCANS=10359 56.76812 2871.0 60.536671 2880.0 66.740929 2929.0 68.997673 4121.0 83.048813 2476.0 85.028992 2892.0 95.04908 18575.0 104.285316 2866.0 118.652679 2946.0 119.049156 27997.0 123.044006 906016.0 127.038673 16433.0 135.043793 4763.0 137.059265 5057.0 139.039001 1648022.0 143.049286 5124.0 144.036423 3127.0 147.044022 234992.0 151.038818 51842.0 153.054291 12794.0 161.059601 65139.0 163.038574 21605.0 165.054596 422512.0 167.722595 2728.0 169.049316 42917.0 177.054657 5686.0 179.06987 42773.0 181.049057 20556.0 189.054138 24155.0 207.065186 118097.0 218.133789 2571.0 231.064255 10927.0 249.076126 40890.0 273.075195 51390.0 291.085876 402408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112794 PEPMASS=325.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Epicatechin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112794 SCANS=10360 60.364319 2123.0 77.878677 2325.0 92.392616 2289.0 100.753448 2086.0 109.029572 10189.0 118.669006 3365.0 123.044937 3172.0 125.024117 11276.0 126.406387 2461.0 137.024582 2667.0 151.039719 5546.0 157.632843 2628.0 158.388733 2610.0 174.956436 2121.0 179.035507 3717.0 203.071365 13124.0 204.50798 2754.0 205.050232 3763.0 210.904449 2407.0 221.08226 2778.0 245.082077 22141.0 256.911163 14718.0 289.071564 291716.0 325.041595 3799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112795 PEPMASS=334.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(Cl)cc(Br)c1O INCHI=InChI=1S/C15H10BrClO2/c16-13-9-11(17)8-12(15(13)19)14(18)7-6-10-4-2-1-3-5-10/h1-9,19H/b7-6+ INCHIAUX=HVXYPRBDZPRCGP-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112795 SCANS=10361 74.918556 2650.0 75.225502 2789.0 78.918747 302545.0 89.338074 2854.0 117.034523 11063.0 147.045547 3025.0 168.928696 11107.0 191.05014 3280.0 204.906067 83466.0 227.027069 47214.0 255.020767 5037.0 258.585632 2702.0 298.971375 12514.0 306.95285 210352.0 334.94809 2992513.0 336.050934 3031.0 336.554993 2859.0 505.373779 3528.0 620.807556 3312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112796 PEPMASS=336.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(Cl)cc(Br)c1O INCHI=InChI=1S/C15H10BrClO2/c16-13-9-11(17)8-12(15(13)19)14(18)7-6-10-4-2-1-3-5-10/h1-9,19H/b7-6+ INCHIAUX=HVXYPRBDZPRCGP-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112796 SCANS=10362 67.654373 2747.0 71.421532 2830.0 79.054604 6278.0 79.815521 3333.0 91.054497 5120.0 103.054283 77955.0 104.269363 3840.0 105.0336 5448.0 107.049217 19125.0 120.996292 2809.0 125.02121 16038.0 131.04924 301510.0 153.982132 4096.0 154.989471 7137.0 171.991837 24063.0 176.910416 6458.0 179.997314 13964.0 181.004471 6478.0 195.080872 4244.0 205.06459 38382.0 206.919571 3940.0 212.039627 6106.0 222.067078 3840.0 223.075302 336344.0 229.040588 3444.0 230.048737 13926.0 232.899857 924721.0 239.026276 4446.0 240.033371 59972.0 241.041855 3961.0 242.991531 3850.0 243.020477 154874.0 257.036011 133694.0 258.044006 678101.0 258.913788 29119.0 294.950531 5738.0 300.986115 4586.0 301.995972 3436.0 318.952667 29739.0 321.938934 70200.0 336.962219 3590133.0 337.232819 32881.0 337.329041 6331.0 463.782898 2988.0 508.761047 3696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112797 PEPMASS=359.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-7-[(3-methylphenyl)methyl]-8-(2-oxopropylthio)-1,3,7-trihydropurine-2 ,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C17H18N4O3S/c1-10-5-4-6-12(7-10)8-21-13-14(18-17(21)25-9-11(2)22)20(3)16(24)19-15(13)23/h4-7H,8-9H2,1-3H3,(H,19,23,24) INCHIAUX=WDENMYGZHHHREL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112797 SCANS=10363 53.039089 5243.0 55.056259 2958.0 79.054489 30262.0 79.704536 3547.0 82.394737 2958.0 84.452103 3258.0 92.373016 2998.0 103.053841 17031.0 105.069839 2413197.0 108.18837 2942.0 118.645073 2819.0 125.034317 13674.0 203.634354 2828.0 208.709442 2503.0 237.043411 47747.0 255.054291 2823.0 267.053314 5507.0 271.11853 3549.0 285.066345 21970.0 298.930573 3130.0 301.074341 3028.0 359.116516 1636951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112798 PEPMASS=357.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-methyl-7-[(3-methylphenyl)methyl]-8-(2-oxopropylthio)-1,3,7-trihydropurine-2 ,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C17H18N4O3S/c1-10-5-4-6-12(7-10)8-21-13-14(18-17(21)25-9-11(2)22)20(3)16(24)19-15(13)23/h4-7H,8-9H2,1-3H3,(H,19,23,24) INCHIAUX=WDENMYGZHHHREL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112798 SCANS=10364 57.97522 101279.0 57.978439 5252.0 63.996262 2354.0 66.743721 2659.0 95.710167 2076.0 102.389343 2354.0 117.173653 2344.0 177.469086 2235.0 195.517365 2371.0 197.017365 2257.0 209.013474 3594.0 220.791489 2267.0 266.968536 2183.0 292.984436 4003.0 298.117981 4442.0 300.068726 5333.0 312.84024 3985.0 356.986938 4776.0 357.103271 32817.0 357.230377 3661.0 464.501862 2309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112799 PEPMASS=212.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indoxyl sulfate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=S(=O)(O)Oc1c[nH]c2ccccc12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112799 SCANS=10365 50.292068 36014.0 53.62191 36206.0 56.876438 34719.0 58.50098 47867.0 66.743118 42021.0 79.957176 10948706.0 80.965012 10448876.0 82.397636 48831.0 92.050209 312697.0 116.40731 44228.0 117.796318 41612.0 118.029846 162457.0 120.045563 180987.0 131.037704 97488.0 132.045364 3172129.0 164.6418 45293.0 172.075912 43912.0 189.894699 47702.0 209.298203 94666.0 212.002411 26672158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112800 PEPMASS=429.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=15572-30-2 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3cc(Br)ccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=NLRXQZJJCPRATR-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112800 SCANS=10366 52.230541 2554.0 54.74839 2809.0 65.617058 2546.0 72.90921 2894.0 78.918533 111697.0 78.922684 6060.0 86.227051 2790.0 92.368973 3602.0 92.930832 2845.0 96.400574 2785.0 97.099251 2874.0 161.045853 16500.0 208.973373 3594.0 220.961029 2925243.0 243.898117 3619.0 269.252136 2964.0 383.013824 372522.0 429.019012 165784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112801 PEPMASS=407.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=15572-30-2 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3cc(Br)ccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=NLRXQZJJCPRATR-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112801 SCANS=10367 79.053993 3535.0 81.069778 20960.0 83.049294 4068.0 93.069893 11974.0 95.085426 45231.0 97.028343 3862.0 97.260788 3341.0 98.974983 7443.0 105.069748 15017.0 107.085564 23433.0 109.101143 34143.0 118.618736 3140.0 119.085342 27021.0 121.101257 27965.0 123.116631 16038.0 125.096207 7320.0 131.085281 6105.0 133.100845 23492.0 135.116486 17171.0 137.132233 3781.0 143.002029 3373.0 143.084961 5361.0 145.100769 32512.0 147.116608 14330.0 149.132782 22747.0 151.111038 4620.0 157.100998 3845.0 157.934479 3212.0 158.996811 4765.0 159.116516 19176.0 161.132278 18450.0 163.148315 21406.0 171.116638 5929.0 173.132294 36646.0 175.148026 28621.0 177.163834 23146.0 183.115417 6198.0 185.011475 7084.0 185.132309 14673.0 187.148041 134325.0 189.163574 35276.0 191.142731 15229.0 197.010025 2649.0 197.132477 6799.0 199.148071 17780.0 201.005692 6468.0 201.163025 43217.0 203.143875 5567.0 203.179047 22849.0 205.157913 13948.0 207.173187 4928.0 211.147537 4162.0 213.164154 45713.0 215.178925 29836.0 217.158066 6444.0 217.194366 5979.0 219.0177 38451.0 227.17865 6978.0 229.157913 5279.0 229.19545 7200.0 231.173645 7106.0 233.189926 19992.0 237.027451 33204.0 237.162674 3924.0 239.178635 4522.0 241.194031 15178.0 243.017776 5179.0 243.172043 3386.0 243.209793 5117.0 252.473785 3103.0 253.193512 4373.0 255.210159 13427.0 257.188934 4016.0 267.210449 17987.0 269.227112 3756.0 273.027832 4780.0 275.039856 4066.0 279.209259 3810.0 281.22583 4741.0 282.364014 3163.0 283.205933 6269.0 283.239319 4858.0 287.044983 4971.0 289.059021 3991.0 294.51828 17491.0 311.237671 27741.0 319.237976 4092.0 337.250061 4016.0 349.284882 3389.0 379.337799 3852.0 383.08316 4368.0 389.318939 53906.0 406.50061 55623.0 407.009216 3043296.0 407.329865 681184.0 425.025116 6099.0 425.095825 35026.0 448.038055 28788.0 456.428772 3131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112802 PEPMASS=383.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=15572-30-2 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3cc(Br)ccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=NLRXQZJJCPRATR-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112802 SCANS=10368 53.526161 3003.0 59.500641 2801.0 73.951103 3486.0 78.918556 275234.0 80.126534 2641.0 82.395882 3219.0 101.024223 6097.0 157.967438 3039.0 161.045273 15012.0 178.948837 5505.0 220.102325 3415.0 220.737045 4686.0 220.960678 5141204.0 246.935974 5322.0 310.933838 3491.0 383.012451 15016.0 474.710114 3259.0 568.261536 3313.0 772.170471 3386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112803 PEPMASS=199.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylthiopurine-6,8-diol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(O)c2nc(O)[nH]c2n1 INCHI=InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12) INCHIAUX=ABNKHLJAVYVWBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112803 SCANS=10369 52.049011 2464.0 52.40646 2256.0 65.229309 2553.0 70.040443 5399.0 74.006607 13780.0 74.096817 85851.0 83.085876 3777.0 84.735443 2445.0 98.035141 30765.0 100.075897 20181.0 104.27018 3113.0 113.674202 2902.0 123.030373 11385.0 125.002388 5651.0 126.029709 54219.0 143.03862 44390.0 144.023483 3783.0 151.025116 182583.0 152.033768 4640.0 153.979996 2714.0 158.002487 3491.0 169.03569 120211.0 170.356277 2610.0 171.033508 525200.0 176.013947 3278.0 184.005356 14626.0 199.028442 4716824.0 199.180573 50484.0 209.016678 2777.0 222.479111 3664.0 224.349014 2850.0 240.055069 4183.0 285.910614 3065.0 302.374847 2737.0 314.295074 2919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112804 PEPMASS=197.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methylthiopurine-6,8-diol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(O)c2nc(O)[nH]c2n1 INCHI=InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12) INCHIAUX=ABNKHLJAVYVWBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112804 SCANS=10370 57.975151 72883.0 65.13504 2445.0 92.386047 3095.0 106.844429 2717.0 108.020569 36229.0 118.665382 2322.0 121.016182 3304.0 123.007584 10557.0 124.01561 27475.0 136.217499 3265.0 149.010818 5384.0 151.026352 98821.0 163.026123 15830.0 172.267929 2846.0 181.990723 2208297.0 197.014145 2723650.0 215.524811 3208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112805 PEPMASS=397.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylthiopurine-6,8-diol CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(O)c2nc(O)[nH]c2n1 INCHI=InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12) INCHIAUX=ABNKHLJAVYVWBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112805 SCANS=10371 50.888222 2524.0 56.46307 2173.0 60.43335 2252.0 60.946751 2099.0 82.387497 2731.0 136.195328 3051.0 137.430511 2679.0 151.024216 3468.0 155.5327 2402.0 157.953293 2523.0 171.033142 5911.0 199.028366 397203.0 226.060562 2436.0 283.479736 2283.0 397.163849 3635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112806 PEPMASS=395.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methylthiopurine-6,8-diol CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(O)c2nc(O)[nH]c2n1 INCHI=InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12) INCHIAUX=ABNKHLJAVYVWBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112806 SCANS=10372 59.930599 2202.0 60.543499 2201.0 72.002731 2056.0 81.941544 2167.0 82.406212 2419.0 96.301628 2461.0 98.138901 2787.0 181.990814 5131.0 197.014099 102909.0 239.415924 2770.0 280.966278 45187.0 326.972717 18337.0 348.953583 66053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112807 PEPMASS=414.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(2-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)Oc1ccccc1 INCHI=InChI=1S/C25H23N3O3/c1-17-9-5-7-13-21(17)27-24(29)23(28-25(30)31-19-10-3-2-4-11-19)15-18-16-26-22-14-8-6-12-20(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=JKDOSSDQZVGBRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112807 SCANS=10373 52.779678 3014.0 66.744423 4090.0 95.04924 162394.0 95.056168 5525.0 96.666718 2829.0 101.535789 2532.0 104.28698 3957.0 108.081009 6431.0 122.325256 2922.0 130.065231 34201.0 132.080521 5747.0 142.064865 5257.0 157.076157 14770.0 159.091873 5747.0 170.060089 15726.0 185.070877 610390.0 204.613159 3535.0 213.065613 44408.0 279.112549 1093202.0 307.107239 499334.0 320.139313 4466.0 322.606018 2993.0 324.934662 3458.0 351.563538 2977.0 414.122772 4617.0 414.180786 92577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112808 PEPMASS=436.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(2-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)Oc1ccccc1 INCHI=InChI=1S/C25H23N3O3/c1-17-9-5-7-13-21(17)27-24(29)23(28-25(30)31-19-10-3-2-4-11-19)15-18-16-26-22-14-8-6-12-20(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=JKDOSSDQZVGBRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112808 SCANS=10374 146.965652 2918.0 157.972626 3425.0 181.073135 5284.0 185.395523 3745.0 248.460449 2947.0 263.994263 3193.0 332.844879 3097.0 342.073181 6091.0 342.12088 183795.0 433.816315 4942.0 436.162811 4697537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112809 PEPMASS=448.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(2-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)Oc1ccccc1 INCHI=InChI=1S/C25H23N3O3/c1-17-9-5-7-13-21(17)27-24(29)23(28-25(30)31-19-10-3-2-4-11-19)15-18-16-26-22-14-8-6-12-20(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=JKDOSSDQZVGBRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112809 SCANS=10375 64.025421 2380.0 72.008911 2585.0 82.414803 3974.0 87.638733 2723.0 92.397873 3235.0 102.943588 2416.0 138.732056 2378.0 165.192398 2582.0 174.956039 3222.0 188.060059 3380.0 189.067108 11547.0 208.440521 5071.0 208.460327 5131.0 226.636032 2383.0 264.608887 2228.0 275.11911 3270.0 278.40329 2443.0 318.124695 149802.0 318.166992 5187.0 448.140442 5333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112810 PEPMASS=458.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(2-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)Oc1ccccc1 INCHI=InChI=1S/C25H23N3O3/c1-17-9-5-7-13-21(17)27-24(29)23(28-25(30)31-19-10-3-2-4-11-19)15-18-16-26-22-14-8-6-12-20(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=JKDOSSDQZVGBRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112810 SCANS=10376 82.416267 3682.0 92.39743 3122.0 107.723999 2339.0 148.025589 2695.0 163.633163 2513.0 207.978149 11832.0 219.598572 2503.0 226.989929 2965.0 257.354462 2438.0 318.124542 11045.0 329.235229 2588.0 470.33136 2808.0 545.787537 2580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112811 PEPMASS=554.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-{[2-nitro-4-(trifluoromethyl)phenyl]ami no}ethyl)benzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H24F3N3O6/c1-15-23(25(34)38-12-11-37-2)19-14-22(33)17-5-3-4-6-18(17)24(19)31(15)10-9-30-20-8-7-16(26(27,28)29)13-21(20)32(35)36/h3-8,13-14,30,33H,9-12H2,1-2H3 INCHIAUX=JGOJTBPAOBXZOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112811 SCANS=10377 66.401604 2733.0 73.944153 3255.0 82.386909 3365.0 92.369133 3523.0 114.756332 3015.0 148.842926 2619.0 165.922668 2591.0 425.519653 3077.0 554.14978 2145682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112812 PEPMASS=530.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-{[2-nitro-4-(trifluoromethyl)phenyl]ami no}ethyl)benzo[g]indole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H24F3N3O6/c1-15-23(25(34)38-12-11-37-2)19-14-22(33)17-5-3-4-6-18(17)24(19)31(15)10-9-30-20-8-7-16(26(27,28)29)13-21(20)32(35)36/h3-8,13-14,30,33H,9-12H2,1-2H3 INCHIAUX=JGOJTBPAOBXZOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112812 SCANS=10378 50.78228 2598.0 58.370178 3457.0 65.997849 2794.0 73.959427 3546.0 82.405502 3855.0 136.222137 4143.0 152.019516 3421.0 153.028137 2897.0 157.988464 3550.0 181.021805 15307.0 183.017303 6616.0 185.033249 22065.0 189.02771 30516.0 191.043152 3133.0 193.227875 3243.0 194.061798 46795.0 195.068939 19741.0 195.189026 3008.0 196.07724 40854.0 198.041641 6604.0 200.020309 190062.0 201.027893 86895.0 205.022629 23265.0 208.075882 4205.0 208.302704 13421.0 213.028229 136588.0 221.048813 3667.0 222.056091 109710.0 223.063187 5310.0 230.030746 40874.0 236.072205 5638.0 238.050583 25761.0 239.05925 19421.0 240.065262 5803.0 244.561798 3154.0 266.081604 23601.0 283.084717 2956.0 296.092834 19816.0 297.100555 382756.0 298.108429 631373.0 310.108307 55081.0 312.124573 103584.0 356.116333 4847.0 386.736908 3028.0 390.087006 4956.0 392.102234 132314.0 404.065338 13962.0 405.068787 3774.0 413.163147 3266.0 417.068512 3965.0 418.081665 51206.0 419.089935 23009.0 420.096344 7036.0 464.125244 4145.0 492.136475 4260.0 494.135681 24309.0 495.141815 74958.0 510.147461 17268.0 513.152466 3544.0 530.154846 688907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112813 PEPMASS=532.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-{[2-nitro-4-(trifluoromethyl)phenyl]ami no}ethyl)benzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H24F3N3O6/c1-15-23(25(34)38-12-11-37-2)19-14-22(33)17-5-3-4-6-18(17)24(19)31(15)10-9-30-20-8-7-16(26(27,28)29)13-21(20)32(35)36/h3-8,13-14,30,33H,9-12H2,1-2H3 INCHIAUX=JGOJTBPAOBXZOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112813 SCANS=10379 61.80294 2879.0 81.58284 2706.0 92.3815 3073.0 92.387154 3053.0 104.292358 3254.0 115.216393 3057.0 134.04689 10999.0 136.219727 3283.0 140.030334 3616.0 148.036316 12276.0 160.037109 4488.0 165.069885 2975.0 167.041367 12144.0 175.047333 30102.0 183.035995 20085.0 186.039642 16780.0 187.046585 51161.0 196.076462 7078.0 203.041855 48530.0 208.387085 5067.0 208.40625 8184.0 210.090607 18493.0 222.053986 4447.0 223.062927 11902.0 224.07019 493125.0 233.05278 101667.0 313.12561 4015.0 369.072327 3964.0 380.101013 3073.0 384.093109 3512.0 394.112396 12190.0 456.115601 2221390.0 477.536621 3432.0 532.163391 51488.0 536.233643 3804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112814 PEPMASS=576.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-{[2-nitro-4-(trifluoromethyl)phenyl]ami no}ethyl)benzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H24F3N3O6/c1-15-23(25(34)38-12-11-37-2)19-14-22(33)17-5-3-4-6-18(17)24(19)31(15)10-9-30-20-8-7-16(26(27,28)29)13-21(20)32(35)36/h3-8,13-14,30,33H,9-12H2,1-2H3 INCHIAUX=JGOJTBPAOBXZOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112814 SCANS=10380 56.942501 2613.0 68.231339 2764.0 81.960587 2668.0 92.38797 2987.0 118.667572 3484.0 136.230179 2956.0 157.988403 2887.0 175.255966 3191.0 176.833267 2949.0 200.020294 3812.0 201.02858 3295.0 209.157837 4324.0 213.028931 3882.0 297.10437 3185.0 298.108612 21652.0 377.712952 2979.0 392.098206 3120.0 530.155212 25035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112815 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[benzylamino]butanedioic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16) INCHIAUX=RKSKSWSMXZYPFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112815 SCANS=10381 50.0158 5938.0 51.023651 6845.0 51.663139 6226.0 60.54586 6995.0 63.023609 9968.0 65.039001 114327.0 72.974297 6186.0 88.039726 65184.0 90.046799 15168.0 91.054413 32465374.0 104.301071 7785.0 132.028992 54124.0 136.228577 6975.0 153.958694 30540.0 155.974533 42651.0 164.070358 248694.0 177.956711 34095.0 178.086121 246030.0 182.962265 10442.0 200.972198 100079.0 211.650421 10269.0 224.091507 4565992.0 226.043198 222080.0 228.022354 12875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112816 PEPMASS=222.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[benzylamino]butanedioic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16) INCHIAUX=RKSKSWSMXZYPFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112816 SCANS=10382 56.806759 2812.0 58.508739 3203.0 59.013378 108716.0 60.18388 3127.0 66.763512 3903.0 71.004204 3538.0 71.01355 485919.0 73.029228 498921.0 86.024658 19970.0 91.055717 5260.0 99.008728 4661.0 112.004158 22965.0 115.003754 2087313.0 117.071159 13522.0 132.08194 89055.0 158.061279 4243.0 160.076981 129344.0 162.056091 190459.0 176.071747 16239.0 178.087585 3273955.0 182.875275 3139.0 204.066788 226496.0 212.804138 3188.0 221.844421 13518.0 222.077408 5179652.0 222.945953 4762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112817 PEPMASS=246.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[benzylamino]butanedioic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16) INCHIAUX=RKSKSWSMXZYPFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112817 SCANS=10383 50.616692 1807.0 54.16061 2374.0 81.720802 1967.0 92.392807 2492.0 120.285118 1864.0 130.957214 2090.0 139.000473 16790.0 221.620682 2183.0 224.974136 2330.0 244.223709 2584.0 246.073517 78214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112818 PEPMASS=429.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deoxycholic acid methyl ester CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=ZHUOOEGSSFNTNP-JMKDMENQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112818 SCANS=10384 52.222099 2986.0 66.75235 3216.0 68.699799 2723.0 74.982468 3009.0 75.35717 2693.0 123.606216 2720.0 141.033722 3218.0 210.712402 3955.0 222.541351 2810.0 244.643951 2639.0 303.393372 3080.0 332.753296 3733.0 429.296936 3665854.0 447.307678 128657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112819 PEPMASS=389.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deoxycholic acid methyl ester CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=ZHUOOEGSSFNTNP-JMKDMENQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112819 SCANS=10385 50.725231 2694.0 54.119389 2422.0 55.054611 4811.0 62.221569 2273.0 67.054497 5568.0 69.07029 4577.0 79.054176 3002.0 81.070068 43589.0 83.085663 5068.0 85.06456 3356.0 91.054283 4954.0 93.070129 20649.0 95.085609 33757.0 96.504082 2606.0 97.064522 3950.0 105.069923 10500.0 107.085388 33310.0 108.751892 2798.0 109.10125 30996.0 115.074913 16914.0 119.085327 18888.0 121.101097 40578.0 123.081123 2832.0 123.116096 11760.0 129.091171 2617.0 131.085754 3704.0 133.101227 26523.0 135.116684 58888.0 137.095856 3966.0 141.090805 2775.0 147.116669 43968.0 149.095871 4355.0 149.132339 30151.0 153.09079 2455.0 156.69017 2464.0 158.00798 2927.0 159.116287 14994.0 161.132248 39128.0 163.111176 6521.0 163.147522 20659.0 167.10553 3995.0 169.099869 4166.0 169.121506 3755.0 173.131897 11015.0 175.111694 3025.0 175.147858 33606.0 177.127274 5796.0 177.162979 9261.0 181.12175 9811.0 185.131119 3828.0 187.147629 14353.0 189.127014 4575.0 189.163483 21705.0 191.141937 3920.0 193.12178 5063.0 195.137543 16853.0 199.148254 3095.0 201.163284 32345.0 203.143265 4230.0 203.178375 19048.0 207.136871 5010.0 209.153259 22610.0 211.147919 10764.0 213.16243 4936.0 215.179657 42346.0 217.193024 5335.0 221.152542 12293.0 221.623184 2901.0 223.169342 3299.0 225.163284 5468.0 227.179779 3267.0 229.158142 10832.0 229.194702 24475.0 235.169098 23652.0 239.178116 3388.0 243.174683 4135.0 243.209885 26943.0 247.168396 10283.0 249.184097 11764.0 257.189087 5082.0 261.184509 28392.0 263.200439 4750.0 275.19989 16252.0 277.214111 3467.0 289.215698 11254.0 311.235504 3686.0 311.272339 35195.0 315.230316 4559.0 321.25766 46048.0 339.267639 174603.0 353.284912 2978.0 357.277893 122791.0 371.293671 696924.0 389.254028 28575.0 389.304626 257108.0 400.82077 2761.0 403.208313 3273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112820 PEPMASS=451.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Deoxycholic acid methyl ester CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=ZHUOOEGSSFNTNP-JMKDMENQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112820 SCANS=10386 66.765289 2228.0 82.426552 2255.0 92.409737 3050.0 118.694817 2739.0 119.576622 2485.0 119.841103 2456.0 142.609787 2467.0 153.594818 2449.0 166.17868 2374.0 178.950531 2910.0 279.046631 2412.0 424.34613 2822.0 451.305298 9683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112821 PEPMASS=500.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(3-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C27H24BrN3O2/c1-18-22(23-12-5-6-13-24(23)30-18)14-15-29-27(33)25(16-19-8-3-2-4-9-19)31-26(32)20-10-7-11-21(28)17-20/h2-13,16-17,30H,14-15H2,1H3,(H,29,33)(H,31,32)/b25-16- INCHIAUX=ASGNCWOMXZKUJQ-XYGWBWBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112821 SCANS=10387 60.555031 3563.0 62.611439 3485.0 66.761467 2825.0 73.973557 4148.0 78.918732 839835.0 92.400688 3662.0 116.050682 33971.0 136.248871 3970.0 146.061966 3953.0 156.082611 5558.0 158.016068 2999.0 173.108643 109855.0 187.051514 211425.0 197.956268 54080.0 199.08783 32057.0 208.947769 23638.0 215.692139 3345.0 220.077698 7203.0 272.992676 442093.0 300.003174 37757.0 301.135529 5073.0 324.998535 198145.0 326.128296 5432.0 338.006989 22826.0 343.010925 33362.0 344.140564 84176.0 355.046387 20812.0 482.084625 6403.0 500.098785 2593647.0 514.832825 3822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112822 PEPMASS=502.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(3-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C27H24BrN3O2/c1-18-22(23-12-5-6-13-24(23)30-18)14-15-29-27(33)25(16-19-8-3-2-4-9-19)31-26(32)20-10-7-11-21(28)17-20/h2-13,16-17,30H,14-15H2,1H3,(H,29,33)(H,31,32)/b25-16- INCHIAUX=ASGNCWOMXZKUJQ-XYGWBWBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112822 SCANS=10388 70.620949 4583.0 82.413544 5127.0 85.532784 3986.0 104.304199 5640.0 130.065582 22675.0 143.073227 92926.0 144.080658 10546.0 154.950287 21089.0 156.08165 23528.0 157.087357 36075.0 157.583511 7356.0 158.096497 14125094.0 162.054932 71613.0 173.10762 82089.0 175.123016 5101106.0 182.944031 4402273.0 184.942017 32921.0 190.050552 37341.0 200.957535 4745.0 210.374786 9239.0 300.001617 34824.0 327.996521 3590144.0 329.994232 44197.0 484.099976 19917.0 502.112122 1910544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112823 PEPMASS=524.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(3-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C27H24BrN3O2/c1-18-22(23-12-5-6-13-24(23)30-18)14-15-29-27(33)25(16-19-8-3-2-4-9-19)31-26(32)20-10-7-11-21(28)17-20/h2-13,16-17,30H,14-15H2,1H3,(H,29,33)(H,31,32)/b25-16- INCHIAUX=ASGNCWOMXZKUJQ-XYGWBWBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112823 SCANS=10389 52.154869 3426.0 58.227459 15980.0 70.201683 3680.0 77.950188 3706.0 98.775352 3529.0 104.30085 4886.0 105.413643 3736.0 108.029053 4212.0 110.407318 3400.0 133.671494 3541.0 158.096634 65739.0 159.099731 20325.0 167.295807 3991.0 197.104813 96102.0 220.670151 3786.0 315.257629 4117.0 359.971985 5129.0 506.083191 6036.0 523.5896 95062.0 524.094421 13040583.0 527.283997 4058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112824 PEPMASS=536.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(3-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C27H24BrN3O2/c1-18-22(23-12-5-6-13-24(23)30-18)14-15-29-27(33)25(16-19-8-3-2-4-9-19)31-26(32)20-10-7-11-21(28)17-20/h2-13,16-17,30H,14-15H2,1H3,(H,29,33)(H,31,32)/b25-16- INCHIAUX=ASGNCWOMXZKUJQ-XYGWBWBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112824 SCANS=10390 78.918716 20938.0 80.916458 4436.0 82.416359 2584.0 92.399338 3485.0 105.059013 3140.0 158.001801 3141.0 173.109161 3999.0 187.051239 5484.0 208.830627 13516.0 272.99231 33472.0 324.999237 13542.0 340.077576 2713.0 344.141541 3823.0 346.010712 2942.0 360.145966 3387.0 419.050018 2890.0 500.098938 317523.0 535.994873 3545.0 536.087891 6502.0 769.015137 3011.0 916.754578 2951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112825 PEPMASS=334.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-oxochromen-3-yl)-N-[3-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1C(O)=Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C17H10F3NO3/c18-17(19,20)11-5-3-6-12(9-11)21-15(22)13-8-10-4-1-2-7-14(10)24-16(13)23/h1-9H,(H,21,22) INCHIAUX=JXUJVKNPEQUAAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112825 SCANS=10391 68.095131 2542.0 73.945351 3014.0 89.038887 4220.0 92.367073 4296.0 95.91877 2605.0 96.521927 2505.0 129.033157 2471.0 130.185333 2642.0 136.200012 2568.0 173.02298 82962.0 173.03952 3707.0 191.033768 2662513.0 193.036942 4606.0 264.072266 2794.0 316.058014 86412.0 334.067932 473326.0 334.205994 13290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112826 PEPMASS=332.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-oxochromen-3-yl)-N-[3-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1C(O)=Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C17H10F3NO3/c18-17(19,20)11-5-3-6-12(9-11)21-15(22)13-8-10-4-1-2-7-14(10)24-16(13)23/h1-9H,(H,21,22) INCHIAUX=JXUJVKNPEQUAAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112826 SCANS=10392 53.437721 2546.0 63.417099 2062.0 63.420872 2303.0 66.745399 2829.0 68.401901 2097.0 117.034554 107102.0 118.661522 2502.0 145.029556 158113.0 161.0242 3065.0 212.033813 9228.0 222.251038 3046.0 249.024261 2291.0 252.706177 2388.0 264.06488 8547.0 268.05838 8624.0 288.06424 90332.0 309.437714 2292.0 332.054016 285056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112827 PEPMASS=434.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-4-16-7-5-6-15(3)19(16)26-18(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)17-10-8-14(2)9-11-17/h5-11,13H,4,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=DKRHILRFORRVNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112827 SCANS=10393 62.533699 3046.0 70.672813 2898.0 72.970047 3355.0 80.574417 3874.0 81.417824 3227.0 92.360863 3228.0 93.653053 3896.0 105.850014 3130.0 109.288986 3166.0 121.374603 3389.0 128.623108 3549.0 143.072205 3963.0 144.080139 25124.0 155.563034 3238.0 158.095932 42875.0 199.137405 3568.0 212.081512 59568.0 213.089584 23868.0 217.393188 4217.0 230.038177 44326.0 238.084229 4326.0 244.053421 499324.0 256.042236 4355.0 257.048584 151744.0 257.079407 5097.0 259.065735 3781.0 262.064636 34045.0 271.064209 1846779.0 299.059143 5955667.0 416.153412 46489.0 434.163513 1809928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112828 PEPMASS=432.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-4-16-7-5-6-15(3)19(16)26-18(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)17-10-8-14(2)9-11-17/h5-11,13H,4,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=DKRHILRFORRVNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112828 SCANS=10394 54.347851 2835.0 57.975201 6221.0 58.589989 2686.0 65.013947 14288.0 65.9981 14601.0 69.870682 2613.0 82.394867 2543.0 92.02523 32910.0 104.288643 3282.0 106.84359 2617.0 116.311142 2464.0 145.893738 2662.0 155.061386 232607.0 197.060165 4255.0 198.067963 3441.0 206.064331 91200.0 224.88501 2851.0 225.078064 802309.0 241.0728 45483.0 255.03537 16286.0 256.042175 216284.0 257.05011 166560.0 269.050262 20383.0 271.06543 39801.0 297.044189 51559.0 358.167511 37947.0 432.149475 1025431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112829 PEPMASS=456.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-4-16-7-5-6-15(3)19(16)26-18(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)17-10-8-14(2)9-11-17/h5-11,13H,4,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=DKRHILRFORRVNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112829 SCANS=10395 51.57188 2969.0 72.153419 3273.0 88.001472 3655.0 96.64035 2897.0 97.795227 2944.0 118.639137 2968.0 180.939529 3322.0 222.259918 3334.0 230.060013 32214.0 249.074173 68390.0 279.030609 121389.0 280.03833 141225.0 281.046631 15550.0 289.068146 6976.0 293.04718 15961.0 321.040436 54620.0 394.135162 3942.0 436.125671 30976.0 453.6362 5963.0 456.145752 7171086.0 458.674469 5666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112830 PEPMASS=639.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4alpha-PMA CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-LQLWEASQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112830 SCANS=10396 60.311729 4793.0 63.11684 3715.0 69.033569 16628.0 69.069946 4919.0 70.507156 4026.0 71.035851 19708.0 79.0541 6866.0 82.406418 5489.0 82.900208 4451.0 83.04892 16961.0 83.085449 8649.0 91.054077 7793.0 93.069641 21409.0 95.048576 6792.0 95.085388 9165.0 104.293999 5030.0 105.069313 18167.0 107.048767 6413.0 107.085419 38020.0 109.027992 6596.0 109.064407 5175.0 117.069366 8237.0 119.085182 20285.0 121.06456 7424.0 121.100563 27248.0 131.085144 9244.0 132.018158 35878.0 133.025085 5669.0 133.064346 8122.0 133.100708 10226.0 134.033356 4889.0 135.080338 40259.0 135.116119 4804.0 143.08522 17947.0 145.064468 10303.0 145.100906 26832.0 147.080292 10878.0 147.116669 4923.0 149.095963 10410.0 157.064102 5988.0 157.100296 18064.0 159.07991 27766.0 159.116898 10264.0 161.058395 9441.0 161.095398 17930.0 163.074783 29684.0 163.11084 7091.0 169.10144 18588.0 171.080154 18463.0 171.116425 9663.0 173.095123 19889.0 173.131439 8300.0 175.07431 7644.0 179.083923 5145.0 181.100204 20414.0 183.116196 17908.0 185.095657 38098.0 187.075104 9134.0 187.111359 21769.0 193.100327 9707.0 195.081238 5511.0 195.115753 57906.0 197.095856 9320.0 199.111206 46373.0 201.127167 7582.0 207.115417 18565.0 208.123917 4371.0 209.09494 26047.0 209.131729 22213.0 209.183411 17898.0 211.110641 20345.0 212.852325 5154.0 213.125885 16411.0 221.132172 7836.0 222.139633 9068.0 223.111221 46526.0 223.1483 42574.0 227.105499 7292.0 232.124008 18918.0 235.111481 8690.0 236.119034 6111.0 237.124924 10109.0 237.164093 41470.0 240.112152 25680.0 241.120514 32700.0 247.14711 25367.0 250.134079 21684.0 251.108261 6400.0 251.142227 17979.0 253.157608 7233.0 255.143387 5041.0 255.172821 33622.0 260.118439 7472.0 263.141083 6777.0 265.1586 59942.0 267.252289 4964.0 269.118073 6625.0 275.141205 10679.0 283.167999 25022.0 293.152191 46040.0 301.140045 5992.0 311.164978 41834.0 323.160309 25205.0 333.14505 204517.0 351.155914 1111957.0 369.166382 42437.0 393.166382 57421.0 411.176819 538004.0 421.184296 4897.0 579.364502 1001768.0 635.213196 22737.0 639.385681 14564668.0 643.601807 18964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112831 PEPMASS=661.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4alpha-PMA CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-LQLWEASQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112831 SCANS=10397 57.005138 2526.0 59.013432 4101.0 59.759239 3137.0 60.002869 2581.0 80.187691 2679.0 107.658218 2984.0 111.870438 2751.0 118.669823 2887.0 120.66964 2875.0 136.233444 3322.0 137.170654 2753.0 159.735931 2877.0 215.433258 3226.0 278.375061 3144.0 615.389404 12256.0 661.399414 14670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112832 PEPMASS=617.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4alpha-PMA CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-LQLWEASQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112832 SCANS=10398 58.27853 3300.0 69.034203 4875.0 81.070442 4644.0 82.404984 4280.0 83.04953 4154.0 86.416054 2879.0 91.054718 5505.0 93.070038 17164.0 95.08596 5724.0 99.004723 3456.0 105.070038 6924.0 107.085571 29781.0 109.065079 5043.0 116.502403 3174.0 119.085381 10552.0 121.064941 14780.0 121.101173 88336.0 121.110313 4876.0 131.085602 5805.0 133.064758 6739.0 135.080643 12616.0 139.075348 11697.0 143.085251 5415.0 145.100616 6866.0 145.916565 2823.0 147.080627 5039.0 149.095932 79543.0 157.100998 7348.0 159.080795 7567.0 159.116745 4478.0 161.059464 3953.0 161.096451 4138.0 163.075348 23980.0 163.112 3571.0 167.106354 3907.0 168.23851 2899.0 169.101547 5170.0 171.079681 3663.0 171.117279 11247.0 173.096344 15688.0 173.132919 13473.0 175.075592 3777.0 181.085495 7191.0 181.102402 4731.0 183.117294 6055.0 185.095581 4718.0 187.111298 6574.0 189.090652 4280.0 195.117325 5776.0 197.096085 3237.0 197.133026 5080.0 199.111496 31002.0 201.127487 16555.0 206.859573 3044.0 209.096313 5613.0 211.110825 5868.0 213.090607 3620.0 214.663223 3190.0 215.106842 3738.0 223.112305 25346.0 223.149246 3632.0 223.315674 2819.0 224.119583 4472.0 225.127655 13015.0 227.107086 14054.0 227.142868 4065.0 229.120651 3561.0 232.127151 3881.0 237.125977 11669.0 237.165024 6304.0 241.122986 32089.0 241.149765 3439.0 243.139771 4256.0 247.148026 17654.0 251.107147 6751.0 251.140427 9803.0 253.121536 23260.0 255.138168 4042.0 255.172775 3837.0 259.133179 10877.0 265.158417 46496.0 267.14035 3510.0 269.116974 17674.0 269.153625 38601.0 271.132599 44188.0 275.142761 12447.0 278.130493 6739.0 283.168915 101169.0 287.128845 7322.0 293.15332 86471.0 301.178925 13951.0 311.163788 310430.0 313.143036 12897.0 329.174225 288308.0 347.18512 20385.0 353.172302 28812.0 365.031586 3452.0 371.185486 45167.0 389.195007 160062.0 539.36969 3498.0 617.391541 41465.0 637.425415 3686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112833 PEPMASS=651.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4alpha-PMA CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-LQLWEASQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112833 SCANS=10399 52.26228 3104.0 56.14352 3043.0 57.545212 3097.0 59.398529 2607.0 66.755913 3133.0 68.231483 2516.0 104.30146 2548.0 125.313728 3290.0 201.672867 2815.0 273.409393 3222.0 473.637909 3507.0 651.365051 23025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112834 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c(C)c1 INCHI=InChI=1S/C21H19N5O2S/c1-13-8-9-16(14(2)10-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JKTCWQHDDUNPIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112834 SCANS=10400 66.739571 4387.0 69.118874 3026.0 71.916672 3047.0 73.94735 3685.0 82.394173 4062.0 104.280457 4813.0 108.671753 2930.0 112.82383 2622.0 133.478027 2958.0 134.0961 3619.0 145.088516 6820.0 198.066071 36406.0 199.073868 17069.0 203.14183 3188.0 216.022324 24952.0 230.037872 340736.0 243.033371 85440.0 248.048264 30795.0 257.048584 1274779.0 285.043427 4643390.0 388.120392 26471.0 406.132263 615981.0 423.940643 3471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112835 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c(C)c1 INCHI=InChI=1S/C21H19N5O2S/c1-13-8-9-16(14(2)10-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JKTCWQHDDUNPIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112835 SCANS=10401 56.659618 2528.0 56.87442 2271.0 65.013786 13539.0 65.153618 1932.0 65.998001 4534.0 68.227409 2527.0 71.473152 2580.0 73.301842 2104.0 73.948463 2440.0 73.9543 2111.0 84.567467 2653.0 91.436363 2333.0 92.025223 20888.0 92.37603 2486.0 109.36586 2607.0 118.649696 3007.0 122.754387 2395.0 132.171326 2512.0 137.293167 2476.0 141.045563 125216.0 141.057816 5463.0 147.615494 2454.0 158.060669 11816.0 168.057541 3083.0 192.048599 37911.0 211.062363 566096.0 227.056702 5921.0 241.019501 13657.0 242.026627 167140.0 243.034409 77404.0 255.03418 17988.0 257.050568 27505.0 283.028992 49002.0 330.134705 23901.0 361.113647 2512.0 388.439392 3786.0 404.118713 592675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112836 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c(C)c1 INCHI=InChI=1S/C21H19N5O2S/c1-13-8-9-16(14(2)10-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JKTCWQHDDUNPIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112836 SCANS=10402 66.734047 2554.0 92.363747 2757.0 114.579109 2985.0 149.530334 2825.0 165.725433 2977.0 166.804825 2952.0 216.045212 5819.0 235.058884 29793.0 265.014709 38270.0 266.023132 69322.0 275.05484 12313.0 279.032135 6585.0 295.046722 3680.0 307.024994 43532.0 414.801392 3126.0 425.834534 4559.0 428.11441 4086429.0 430.414917 3789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112837 PEPMASS=623.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,4-dimethoxyphenyl)(4-hydroxy-2-oxo-1-phenyl(3-hydroquinolyl))methyl]-4-h ydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1OC INCHI=InChI=1S/C39H30N2O6/c1-46-31-22-21-24(23-32(31)47-2)33(34-36(42)27-17-9-11-19-29(27)40(38(34)44)25-13-5-3-6-14-25)35-37(43)28-18-10-12-20-30(28)41(39(35)45)26-15-7-4-8-16-26/h3-23,33,42-43H,1-2H3 INCHIAUX=UKWNPFYGPAHXOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112837 SCANS=10403 58.11747 3467.0 58.270061 3940.0 66.746239 5583.0 77.039383 6912.0 92.384567 5113.0 119.317169 4284.0 137.059433 148745.0 137.320297 4547.0 161.664536 4618.0 162.053741 8772.0 191.069702 40250.0 196.075592 125995.0 211.63356 4612.0 225.635132 4344.0 237.077301 6020.0 237.129166 4903.0 238.085602 10606062.0 239.047012 5074.0 250.085724 307919.0 250.466156 4656.0 316.062225 5647.0 334.069 34719.0 353.100586 7809.0 354.113403 34028.0 355.12204 29141.0 370.105042 5338.0 371.109772 5722.0 386.137543 1590563.0 467.143036 5515.0 485.146393 36722.0 623.21582 1220417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112838 PEPMASS=645.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,4-dimethoxyphenyl)(4-hydroxy-2-oxo-1-phenyl(3-hydroquinolyl))methyl]-4-h ydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1OC INCHI=InChI=1S/C39H30N2O6/c1-46-31-22-21-24(23-32(31)47-2)33(34-36(42)27-17-9-11-19-29(27)40(38(34)44)25-13-5-3-6-14-25)35-37(43)28-18-10-12-20-30(28)41(39(35)45)26-15-7-4-8-16-26/h3-23,33,42-43H,1-2H3 INCHIAUX=UKWNPFYGPAHXOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112838 SCANS=10404 60.5448 4199.0 89.600899 3994.0 169.349701 4364.0 260.067566 7262923.0 278.077454 53675.0 301.09375 228998.0 393.094818 3825.0 408.119415 2386736.0 426.129608 8062.0 449.145355 55484.0 645.197937 1918177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112839 PEPMASS=621.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3,4-dimethoxyphenyl)(4-hydroxy-2-oxo-1-phenyl(3-hydroquinolyl))methyl]-4-h ydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1OC INCHI=InChI=1S/C39H30N2O6/c1-46-31-22-21-24(23-32(31)47-2)33(34-36(42)27-17-9-11-19-29(27)40(38(34)44)25-13-5-3-6-14-25)35-37(43)28-18-10-12-20-30(28)41(39(35)45)26-15-7-4-8-16-26/h3-23,33,42-43H,1-2H3 INCHIAUX=UKWNPFYGPAHXOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112839 SCANS=10405 55.1394 3057.0 72.107132 2972.0 73.972572 2906.0 79.080322 2943.0 81.793877 3220.0 104.05571 2552.0 104.307121 3275.0 117.706223 2707.0 136.240524 3316.0 152.35791 3091.0 166.008636 2757.0 192.082214 4694.0 205.129593 3257.0 236.071854 1517468.0 309.768768 3082.0 311.211304 3199.0 324.154053 3065.0 436.825928 3296.0 620.976685 12671.0 621.200928 6030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112840 PEPMASS=281.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(3-Hydroxy-3-methylbut-1-ynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C#Cc1ccc2c3c(cccc13)C(=O)OC2=O INCHI=InChI=1S/C17H12O4/c1-17(2,20)9-8-10-6-7-13-14-11(10)4-3-5-12(14)15(18)21-16(13)19/h3-7,20H,1-2H3 INCHIAUX=REIOAPDEQYXHGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112840 SCANS=10406 56.687859 3106.0 62.397301 3146.0 69.033539 4024.0 69.276428 2793.0 91.636047 2819.0 104.267921 4251.0 110.21003 3198.0 111.080627 2799.0 118.633408 3401.0 136.186539 3839.0 139.05452 12437.0 141.069305 6380.0 152.061966 5015.0 153.069321 5521.0 165.06955 41495.0 166.07811 21492.0 167.085373 206974.0 169.065399 5016.0 179.048584 61408.0 179.063721 3957.0 179.08519 15521.0 181.065094 4788.0 181.100494 11916.0 182.073227 5963.0 183.08017 5132.0 190.092514 2698.0 191.085953 22380.0 193.064301 98743.0 194.070831 24335.0 195.045242 24193.0 195.080261 13606.0 197.059845 3178.0 197.096603 3099.0 198.067688 23116.0 199.038208 14594.0 207.080078 14257.0 209.059158 6634.0 209.095398 40610.0 210.068039 32506.0 211.075912 27108.0 213.827362 3794.0 219.079956 20159.0 221.059509 5455.0 222.068741 11714.0 223.038773 511030.0 224.047241 4267.0 225.090515 19614.0 226.061783 19986.0 235.07402 37191.0 237.051941 21711.0 237.091232 53728.0 238.062241 83275.0 239.070068 67098.0 253.08551 367877.0 263.06839 22457.0 266.056824 155351.0 281.080353 5827734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112841 PEPMASS=263.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(3-Hydroxy-3-methylbut-1-ynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C#Cc1ccc2c3c(cccc13)C(=O)OC2=O INCHI=InChI=1S/C17H12O4/c1-17(2,20)9-8-10-6-7-13-14-11(10)4-3-5-12(14)15(18)21-16(13)19/h3-7,20H,1-2H3 INCHIAUX=REIOAPDEQYXHGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112841 SCANS=10407 81.445572 2357.0 128.962555 2228.0 136.194519 2647.0 152.062363 10395.0 165.069641 5227.0 167.084747 3592.0 178.077347 29127.0 179.08551 22096.0 189.052719 2798.0 189.069061 18218.0 190.077377 30694.0 191.085327 15452.0 192.137466 4621.0 195.080185 13595.0 207.079666 5647.0 209.095032 6075.0 209.517487 5041.0 219.07991 145834.0 220.133286 10867.0 235.074936 71524.0 263.069916 2743671.0 263.124176 230600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112842 PEPMASS=325.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(3-Hydroxy-3-methylbut-1-ynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C#Cc1ccc2c3c(cccc13)C(=O)OC2=O INCHI=InChI=1S/C17H12O4/c1-17(2,20)9-8-10-6-7-13-14-11(10)4-3-5-12(14)15(18)21-16(13)19/h3-7,20H,1-2H3 INCHIAUX=REIOAPDEQYXHGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112842 SCANS=10408 56.64793 2113.0 74.254578 2208.0 74.706581 2295.0 82.406097 2088.0 100.593422 2093.0 104.176941 2081.0 104.292267 2695.0 106.081947 2317.0 136.223511 2178.0 179.973648 2292.0 207.945068 2240.0 215.415039 3518.0 281.082764 5304.0 304.983429 9200.0 324.9841 3269.0 325.024658 4846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112843 PEPMASS=458.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetami de CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19BrFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FULCAADDZQNYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112843 SCANS=10409 60.5439 3477.0 63.288311 3345.0 78.918663 268148.0 100.052322 3139.0 104.665039 2850.0 116.050499 12915.0 118.029694 3681.0 125.363503 2986.0 128.050583 53900.0 130.066177 74194.0 132.045319 5318.0 140.05069 4752.0 144.045349 39932.0 146.024857 4175.0 156.069458 15569.0 157.07756 6250.0 158.04837 35505.0 158.061356 77528.0 160.040237 32188.0 169.041534 4138.0 172.040115 6739.0 174.055786 4748.0 176.071396 41341.0 183.093201 2887.0 184.040207 66277.0 187.952042 72904.0 197.108383 22343.0 199.124268 135803.0 201.103973 35852.0 202.051086 47243.0 209.089996 3448.0 209.108612 5208.0 209.956451 4968.0 213.103592 101934.0 215.118683 24823.0 229.098328 122971.0 231.112961 3272.0 243.114365 33439.0 245.093597 32522.0 254.093109 3490.0 269.093506 77016.0 275.10376 42316.0 324.998688 45374.0 334.987427 3864.0 352.993317 278585.0 371.004425 11920.0 372.998871 81672.0 396.983276 11982.0 410.051514 46546.0 438.046021 520980.0 458.052643 1902770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112844 PEPMASS=460.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetami de CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19BrFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FULCAADDZQNYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112844 SCANS=10410 70.065773 2878.0 88.351662 3329.0 92.550667 2995.0 103.355453 3144.0 104.27636 3687.0 109.551727 2953.0 113.928001 3037.0 118.646111 3566.0 122.927437 2901.0 128.049316 4905.0 130.054718 5875.0 130.065033 112518.0 144.044327 19542.0 146.059998 96010.0 157.075333 5237.0 158.059875 148726.0 173.069977 4416.0 186.054855 19072.0 201.066071 26185.0 215.118515 21213.0 231.112335 194145.0 243.112396 760126.0 269.955383 5128.0 271.107178 2570695.0 284.13855 36049.0 460.071075 4153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112845 PEPMASS=504.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetami de CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19BrFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FULCAADDZQNYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112845 SCANS=10411 58.981831 2659.0 68.028709 2801.0 78.918663 21271.0 79.095062 2532.0 82.404617 3519.0 86.252136 2477.0 99.889214 2714.0 104.296783 3867.0 113.507446 2521.0 141.177383 2695.0 158.048004 3488.0 158.061462 3102.0 177.75174 2443.0 199.124405 17203.0 208.536606 11162.0 213.104019 9624.0 229.098938 5641.0 243.113815 4164.0 269.091278 3045.0 305.300537 2653.0 324.993317 2717.0 340.786835 2732.0 352.99231 13867.0 372.999115 3141.0 373.420166 2560.0 438.046021 29304.0 458.052582 239832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112846 PEPMASS=482.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetami de CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19BrFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FULCAADDZQNYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112846 SCANS=10412 60.53194 2750.0 71.520111 2774.0 94.451767 2914.0 96.87207 3248.0 107.47052 2795.0 112.747223 2928.0 118.682617 2887.0 131.626038 2936.0 182.157791 2942.0 187.969513 3605.0 194.186829 3028.0 206.426163 2917.0 304.268158 3418.0 442.053558 3437.0 464.039124 15917.0 482.048035 3083533.0 500.063843 4456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112847 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=83-88-5 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112847 SCANS=10413 51.459831 3065.0 53.039131 26942.0 55.01828 13126.0 57.03397 190140.0 59.049629 17443.0 61.028782 79494.0 69.033859 340842.0 71.01313 75970.0 71.049477 115770.0 73.028717 76608.0 75.044357 81882.0 80.127747 3236.0 81.033752 106740.0 82.856209 3494.0 87.04422 13258.0 95.425827 3113.0 99.044083 202604.0 117.054451 49777.0 135.065674 3782.0 157.933212 4544.0 159.091019 6679.0 172.086761 220945.0 174.102005 18474.0 190.097183 25402.0 198.066132 8019.0 198.101669 4028.0 200.081451 136583.0 214.098236 8013.0 216.07666 185299.0 218.091537 16897.0 229.085236 4531.0 242.081009 6049.0 243.087402 2922741.0 244.070541 35182.0 252.112747 4873.0 257.103607 6207.0 285.098755 14773.0 288.131744 4754.0 297.09787 8041.0 316.129364 25884.0 334.139252 6122.0 341.122955 8550.0 359.134216 145253.0 377.145081 10054169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112848 PEPMASS=421.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=83-88-5 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112848 SCANS=10414 51.436878 2233.0 55.25008 2280.0 104.273872 3122.0 136.043823 2564.0 148.957214 5680.0 157.946533 2876.0 175.49585 2748.0 208.906723 7802.0 210.593536 2608.0 212.083237 68333.0 216.672089 2671.0 216.922821 5767.0 241.073456 15790.0 255.08902 1104890.0 257.103821 4534.0 284.934753 9138.0 352.85614 3108.0 352.899078 17593.0 375.131653 293030.0 421.811127 3039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112849 PEPMASS=375.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=83-88-5 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112849 SCANS=10415 59.013271 5434.0 70.505081 3297.0 82.393288 3505.0 89.024467 6684.0 101.024361 13089.0 102.957489 9575.0 119.035728 4281.0 123.571136 2903.0 184.088409 12467.0 186.06723 15059.0 198.068237 3430.0 212.083282 249179.0 216.079041 5195.0 234.732376 3110.0 240.064896 6573.0 241.073624 143530.0 243.088272 3567.0 255.08931 2736462.0 256.09668 5597.0 257.104736 33150.0 267.087433 3434.0 278.94455 4131.0 287.078949 22066.0 375.131683 782732.0 419.239899 2726.0 441.202362 2780.0 550.513977 3246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112850 PEPMASS=399.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=83-88-5 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112850 SCANS=10416 85.100693 2886.0 106.336746 2765.0 143.031845 3863.0 240.074158 4510.0 265.069458 13011.0 279.0849 91567.0 320.897247 5847.0 338.910217 6957.0 356.120422 55424.0 375.84787 3643.0 381.118866 5693.0 382.100922 21230.0 397.064026 4127.0 398.617523 7029.0 399.127075 4978251.0 401.205353 5018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112851 PEPMASS=438.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(3-methylthiophenyl)acetamid e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O2S2/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ALSINGWJWQVCEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112851 SCANS=10417 73.946022 2634.0 77.69754 3178.0 82.391411 3104.0 157.955002 3176.0 167.629944 2697.0 212.081253 21566.0 220.620514 3421.0 230.038025 13357.0 244.053421 142118.0 257.048737 40911.0 262.062653 6456.0 271.064209 434586.0 299.059204 1622172.0 438.104553 232044.0 438.173523 3965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112852 PEPMASS=436.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(3-methylthiophenyl)acetamid e CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O2S2/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ALSINGWJWQVCEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112852 SCANS=10418 64.96167 2723.0 73.384956 2397.0 73.953667 2614.0 82.401093 2387.0 92.376747 2949.0 104.287064 4237.0 136.208282 3569.0 136.626129 3111.0 148.514664 2195.0 155.061096 25952.0 157.974426 2396.0 162.11235 2619.0 194.981796 5564.0 201.505203 2391.0 210.005768 29136.0 215.472488 2622.0 215.495789 2603.0 225.078064 95396.0 256.042023 33748.0 257.049957 20868.0 269.048401 10446.0 271.065887 10837.0 297.044922 11158.0 347.084564 2860.0 362.10556 4923.0 381.726288 3947.0 436.090454 199936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112853 PEPMASS=460.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(3-methylthiophenyl)acetamid e CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O2S2/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ALSINGWJWQVCEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112853 SCANS=10419 58.933109 3735.0 73.9422 3295.0 78.705482 3244.0 99.974617 3199.0 202.028198 4236.0 220.610382 3555.0 249.073471 53386.0 279.030548 132666.0 280.038483 138698.0 289.07132 4552.0 293.045868 7429.0 321.04071 64849.0 437.233917 3632.0 445.062195 40310.0 457.54541 5851.0 459.580902 22464.0 460.086426 7540556.0 462.644196 5411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112854 PEPMASS=434.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)ace tamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C25H27N3O4/c1-16-12-17(2)24(18(3)13-16)26-22(29)15-28-21-7-5-4-6-19(21)20(14-23(28)30)25(31)27-8-10-32-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,29) INCHIAUX=FFMWMVXQDOQETN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112854 SCANS=10420 67.670212 3179.0 73.946838 3035.0 82.394569 3002.0 98.060097 13977.0 100.075493 20730.0 114.055054 12609.0 158.060608 3703.0 186.054611 28822.0 227.118134 6395.0 243.11203 14841.0 259.107452 70937.0 271.107483 919769.0 290.954559 3613.0 299.102417 3247260.0 312.135223 24176.0 323.801666 3289.0 413.131592 4072.0 413.630432 14385.0 416.136353 5193.0 433.651794 3674.0 434.148407 816974.0 457.745605 3952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112855 PEPMASS=456.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)ace tamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C25H27N3O4/c1-16-12-17(2)24(18(3)13-16)26-22(29)15-28-21-7-5-4-6-19(21)20(14-23(28)30)25(31)27-8-10-32-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,29) INCHIAUX=FFMWMVXQDOQETN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112855 SCANS=10421 65.96212 3023.0 69.884087 2973.0 104.285469 3156.0 219.674973 3150.0 266.802429 3820.0 271.108398 21441.0 321.08374 13530.0 355.54657 3987.0 371.132599 23927.0 438.184021 4657.0 456.189209 10625567.0 474.200104 16516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112856 PEPMASS=432.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)ace tamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C25H27N3O4/c1-16-12-17(2)24(18(3)13-16)26-22(29)15-28-21-7-5-4-6-19(21)20(14-23(28)30)25(31)27-8-10-32-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,29) INCHIAUX=FFMWMVXQDOQETN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112856 SCANS=10422 56.45649 2503.0 65.506569 3406.0 66.746933 2453.0 86.061157 132800.0 116.848137 2802.0 118.660713 3042.0 128.050674 124040.0 130.066223 19116.0 133.037933 2885.0 134.098145 3617.0 142.067093 2858.0 144.045853 24741.0 146.060822 3243.0 156.046143 25222.0 156.082153 6582.0 157.053391 86293.0 157.983383 3892.0 158.024612 34445.0 158.061096 72423.0 172.040527 50901.0 174.056473 29819.0 176.035355 17707.0 184.040543 301418.0 185.048569 29278.0 202.051086 62595.0 229.09819 95859.0 243.113739 52795.0 245.092728 35868.0 257.093567 124168.0 257.122803 5721.0 259.2883 3127.0 271.1091 425715.0 273.088562 153897.0 297.08963 27419.0 310.135406 2746.0 314.401337 2938.0 315.10025 3074.0 404.205719 3281.0 432.193268 1464300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112857 PEPMASS=478.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)ace tamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C25H27N3O4/c1-16-12-17(2)24(18(3)13-16)26-22(29)15-28-21-7-5-4-6-19(21)20(14-23(28)30)25(31)27-8-10-32-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,29) INCHIAUX=FFMWMVXQDOQETN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112857 SCANS=10423 56.728821 2238.0 57.98241 2661.0 60.207359 2317.0 71.861229 2463.0 80.857407 2708.0 81.310402 2224.0 81.910591 2414.0 86.061127 5135.0 90.226021 2471.0 92.384163 2554.0 104.292702 3359.0 112.184593 2388.0 123.181572 2683.0 129.569397 2817.0 131.628418 2551.0 140.654709 2861.0 184.040665 15617.0 209.870224 4815.0 261.629486 2753.0 271.109833 19293.0 396.293121 2605.0 432.193268 132481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112858 PEPMASS=337.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208458 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 INCHI=InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19?,20?/m0/s1 INCHIAUX=PEYUIKBAABKQKQ-NILVNCKXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112858 SCANS=10424 52.134399 2858.0 58.676102 2741.0 71.049477 75920.0 73.958008 4349.0 79.054466 3736.0 86.515198 2602.0 91.053947 3283.0 93.03167 3391.0 107.048683 4020.0 115.05423 4164.0 119.049957 3334.0 123.043556 7049.0 129.06955 45384.0 131.049164 12707.0 133.028442 18357.0 135.043961 1149673.0 141.603592 3542.0 143.049057 12340.0 147.043976 26194.0 149.023193 28391.0 149.059601 80517.0 151.038544 33354.0 157.06459 74684.0 159.044769 15508.0 161.05983 39866.0 163.038712 55387.0 165.054626 14548.0 173.042496 6304.0 173.059586 192972.0 174.067856 19572.0 175.038971 42896.0 175.074936 36204.0 177.054321 57331.0 185.059509 446250.0 187.075272 189490.0 189.05423 20195.0 197.059418 61231.0 202.079041 4375.0 203.085205 93166.0 205.100754 6483.0 209.059677 85811.0 211.074417 4227.0 215.069916 301724.0 216.885941 3000.0 219.079819 48276.0 221.09549 6315.0 225.054321 4404.0 231.080154 188911.0 231.10672 6631.0 233.095734 7127.0 235.074936 16351.0 237.054199 151703.0 239.070633 13357.0 246.067459 19277.0 247.074738 43218.0 249.090683 82896.0 251.070007 6374.0 253.048828 16795.0 259.074768 80544.0 261.090546 358545.0 262.061676 23841.0 263.069702 19496.0 263.10379 3098.0 266.056885 225459.0 267.064728 748240.0 271.074677 3800.0 274.06189 43237.0 276.076965 5811.0 277.085358 171761.0 279.065125 154184.0 279.100922 23122.0 280.073669 5295.0 281.080505 24930.0 289.085388 877140.0 290.056366 4849.0 291.064728 15969.0 292.072662 12180.0 293.0802 64636.0 303.065186 7580.0 304.07254 84793.0 306.088562 5499.0 307.095795 243397.0 309.111908 63906.0 319.095856 921275.0 337.106384 1309816.0 337.232849 93311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112859 PEPMASS=480.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OCC)c1 INCHI=InChI=1S/C27H28ClNO5/c1-4-33-23-14-17(8-11-21(23)30)25-24(27(32)34-5-2)15(3)29-20-12-18(13-22(31)26(20)25)16-6-9-19(28)10-7-16/h6-11,14,18,25,29-30H,4-5,12-13H2,1-3H3 INCHIAUX=IYASPGXQVGMFOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112859 SCANS=10425 53.355808 36032.0 61.156349 6659.0 65.002312 28202.0 67.018478 61144.0 68.997307 28207.0 73.962936 8356.0 80.916557 309189.0 83.013687 58597.0 91.018806 156607.0 92.392029 8787.0 95.013786 144081.0 104.296303 8074.0 108.021759 166980.0 109.029411 603007.0 111.008789 398108.0 123.008827 166398.0 124.016571 521169.0 136.987976 11487.0 137.060776 375272.0 139.003586 90990.0 149.048157 79121.0 150.055664 9097.0 158.061127 13151.0 160.075745 12634.0 164.002975 7812.0 169.797089 8325.0 178.087326 485485.0 181.037338 34560.0 187.929993 176827.0 188.933945 93548.0 189.934235 45853.0 190.243027 6991.0 202.954208 66930.0 203.956131 41351.0 204.957642 12556.0 217.073883 31124.0 230.082199 408757.0 238.052322 11646.0 239.057373 43087.0 252.057404 82346.0 254.036255 28653.0 259.040436 8946.0 268.053162 63127.0 269.74823 7320.0 270.069214 533655.0 272.023926 32446.0 272.05127 14665.0 272.084442 73551.0 273.055786 47750.0 274.145294 10359.0 275.148315 38520.0 276.148773 50535.0 284.054901 16361.0 284.092682 358338.0 285.100616 69889.0 286.062042 10770.0 296.047668 44048.0 296.087708 8887.0 298.026031 26163.0 298.06723 9247.0 298.103546 57311.0 301.064789 12625.0 308.09433 12335.0 312.086121 38059.0 314.061005 66066.0 314.096222 13745.0 314.140106 12918.0 321.098022 9177.0 322.108246 11301.0 327.027283 12047.0 327.066772 241183.0 340.072693 15727.0 342.089966 1166038.0 360.081085 75031.0 363.068115 9986.0 364.076843 15629.0 375.107971 8914.0 376.07431 544182.0 377.081421 114070.0 378.09024 2705217.0 388.07373 48078.0 390.053436 151384.0 404.069733 204681.0 405.078339 79637.0 406.080597 58210.0 415.148987 20323.0 422.116211 212278.0 432.100708 26265.0 434.11792 122887.0 436.095642 349364.0 450.111847 34590.0 451.119934 242258.0 477.403442 8491.0 480.159454 28435100.0 482.875519 8387.0 482.93338 8634.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112860 PEPMASS=482.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OCC)c1 INCHI=InChI=1S/C27H28ClNO5/c1-4-33-23-14-17(8-11-21(23)30)25-24(27(32)34-5-2)15(3)29-20-12-18(13-22(31)26(20)25)16-6-9-19(28)10-7-16/h6-11,14,18,25,29-30H,4-5,12-13H2,1-3H3 INCHIAUX=IYASPGXQVGMFOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112860 SCANS=10426 76.105423 3508.0 78.751152 3187.0 82.400627 3724.0 121.096748 3445.0 178.049911 59301.0 185.406738 3970.0 204.064728 14909.0 206.080994 397798.0 207.084381 504711.0 208.005035 11692.0 208.086533 402000.0 209.089767 4436.0 217.13031 3793.0 249.517197 3616.0 271.076752 6050.0 276.159058 633829.0 277.162354 1337735.0 278.164978 2013709.0 279.167816 16959.0 280.170105 7570.0 298.062531 14782.0 316.073059 1451011.0 344.104279 5348502.0 393.033173 13858.0 394.038452 48740.0 436.12793 4955.0 482.122314 101185.0 532.230286 4004.0 557.04657 4086.0 780.736511 4015.0 866.493713 4006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112861 PEPMASS=504.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OCC)c1 INCHI=InChI=1S/C27H28ClNO5/c1-4-33-23-14-17(8-11-21(23)30)25-24(27(32)34-5-2)15(3)29-20-12-18(13-22(31)26(20)25)16-6-9-19(28)10-7-16/h6-11,14,18,25,29-30H,4-5,12-13H2,1-3H3 INCHIAUX=IYASPGXQVGMFOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112861 SCANS=10427 72.645737 3090.0 75.7211 3323.0 80.508331 3199.0 83.424973 3157.0 83.837563 3339.0 87.914909 2717.0 118.667717 4566.0 125.470627 3616.0 157.980545 2875.0 183.262634 3936.0 206.081192 3980.0 270.844025 2924.0 276.161224 16560.0 338.058044 3672.0 390.031738 3401.0 430.805817 3055.0 475.115295 4897.0 501.242493 4529.0 504.158112 4728476.0 507.098419 6662.0 522.168518 15478.0 545.186951 114595.0 552.373535 4078.0 596.141296 3305.0 949.698425 3988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112862 PEPMASS=526.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OCC)c1 INCHI=InChI=1S/C27H28ClNO5/c1-4-33-23-14-17(8-11-21(23)30)25-24(27(32)34-5-2)15(3)29-20-12-18(13-22(31)26(20)25)16-6-9-19(28)10-7-16/h6-11,14,18,25,29-30H,4-5,12-13H2,1-3H3 INCHIAUX=IYASPGXQVGMFOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112862 SCANS=10428 75.754372 2414.0 80.135208 2546.0 86.63224 2716.0 90.250053 2429.0 107.959686 2528.0 112.985657 11882.0 117.695824 2451.0 149.085587 2628.0 181.229309 2376.0 207.831512 5096.0 207.852768 8754.0 286.125641 2916.0 303.2211 3507.0 342.089935 5684.0 378.08844 5839.0 399.430115 2822.0 432.175568 3113.0 480.159271 190303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112863 PEPMASS=445.936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1,3-dihydropyrimidine -2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Br)c(CCn2c(N)c(Br)c(O)nc2=O)cc1OC INCHI=InChI=1S/C14H15Br2N3O4/c1-22-9-5-7(8(15)6-10(9)23-2)3-4-19-12(17)11(16)13(20)18-14(19)21/h5-6H,3-4,17H2,1-2H3,(H,18,20,21) INCHIAUX=PQRSRSOMHVJDLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112863 SCANS=10429 78.918198 82248.0 82.406128 3034.0 91.617027 3747.0 117.929688 69552.0 160.935654 835185.0 165.901093 4454.0 185.412628 4033.0 203.941467 9471367.0 207.964905 12049.0 207.987244 4626.0 232.242722 4189.0 255.388138 3582.0 303.243378 8310.0 445.935822 952969.0 504.824219 3721.0 724.097473 3587.0 836.831116 3723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112864 PEPMASS=447.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1,3-dihydropyrimidine -2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Br)c(CCn2c(N)c(Br)c(O)nc2=O)cc1OC INCHI=InChI=1S/C14H15Br2N3O4/c1-22-9-5-7(8(15)6-10(9)23-2)3-4-19-12(17)11(16)13(20)18-14(19)21/h5-6H,3-4,17H2,1-2H3,(H,18,20,21) INCHIAUX=PQRSRSOMHVJDLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112864 SCANS=10430 65.752724 3401.0 111.825172 3157.0 121.064621 6075.0 136.206314 4268.0 149.059738 61764.0 157.970047 3525.0 163.075516 40906.0 164.083099 837878.0 205.956161 49219.0 212.955109 5563.0 221.865524 3321.0 227.977783 739409.0 241.995636 5590.0 242.025513 3948.0 243.001236 6084551.0 368.024048 33571.0 447.949585 5126521.0 450.402466 4671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112865 PEPMASS=469.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1,3-dihydropyrimidine -2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Br)c(CCn2c(N)c(Br)c(O)nc2=O)cc1OC INCHI=InChI=1S/C14H15Br2N3O4/c1-22-9-5-7(8(15)6-10(9)23-2)3-4-19-12(17)11(16)13(20)18-14(19)21/h5-6H,3-4,17H2,1-2H3,(H,18,20,21) INCHIAUX=PQRSRSOMHVJDLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112865 SCANS=10431 69.57708 3021.0 101.254097 3585.0 121.06498 3509.0 136.207092 3870.0 149.059479 34571.0 163.075195 6486.0 164.083115 153464.0 165.086685 22277.0 179.142471 4313.0 201.430527 3538.0 202.086105 27909.0 203.092743 5998.0 227.977646 40122.0 228.983337 7220.0 229.975784 95094.0 230.982071 16194.0 242.979538 3268.0 243.001038 227067.0 244.005814 39388.0 244.999115 489506.0 246.003403 44658.0 270.010345 5515.0 272.010803 15520.0 281.922394 3535.0 314.906311 3327.0 327.96817 4183.0 407.893799 17603.0 408.895142 4679.0 409.891296 15235.0 410.894287 5866.0 425.900024 7372.0 427.90213 6636.0 429.136688 25151.0 437.903595 3986.0 449.947174 60329.0 450.950867 18229.0 451.947479 49609.0 452.951233 4194.0 462.898773 53286.0 463.903015 12739.0 464.896729 52434.0 465.899811 5138.0 469.423309 369330.0 469.928894 6087966.0 470.421326 258113.0 478.926636 13353.0 480.909363 18059.0 482.908875 19084.0 487.898071 3808.0 489.932983 4944.0 490.431366 53606.0 490.928375 4318.0 505.908325 20419.0 507.903931 22841.0 510.95578 24098.0 523.915527 105536.0 524.918884 26536.0 525.913208 96926.0 526.915955 8003.0 546.931946 5103.0 548.928284 7422.0 549.821716 3442.0 693.843079 5683.0 694.841492 76309.0 695.843262 5974.0 696.840393 23020.0 712.850647 22570.0 799.592834 3762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112866 PEPMASS=481.912 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1,3-dihydropyrimidine -2,4-dione CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Br)c(CCn2c(N)c(Br)c(O)nc2=O)cc1OC INCHI=InChI=1S/C14H15Br2N3O4/c1-22-9-5-7(8(15)6-10(9)23-2)3-4-19-12(17)11(16)13(20)18-14(19)21/h5-6H,3-4,17H2,1-2H3,(H,18,20,21) INCHIAUX=PQRSRSOMHVJDLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112866 SCANS=10432 72.713699 2483.0 73.966003 2349.0 78.918579 25251.0 82.412323 3138.0 90.972878 2663.0 95.946274 2601.0 104.302887 2967.0 118.671707 3704.0 141.01738 2343.0 159.991821 2989.0 160.935364 17812.0 203.94136 290928.0 436.74231 2678.0 445.93573 196333.0 472.436859 2704.0 705.215515 2874.0 879.857361 2646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112867 PEPMASS=315.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methyl-2-oxochromen-7-yl 3-chlorobenzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(=O)c3cccc(Cl)c3)ccc12 INCHI=InChI=1S/C17H11ClO4/c1-10-7-16(19)22-15-9-13(5-6-14(10)15)21-17(20)11-3-2-4-12(18)8-11/h2-9H,1H3 INCHIAUX=ZXADCOLCKVCBPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112867 SCANS=10433 51.02343 6539.0 56.566471 2651.0 86.999863 30412.0 110.999619 6798.0 129.009872 6242.0 138.9944 2540541.0 139.987839 6921.0 203.033325 16092.0 282.973755 3653.0 292.009979 4721.0 305.990601 5764.0 315.041077 4459649.0 316.495453 5149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112868 PEPMASS=313.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methyl-2-oxochromen-7-yl 3-chlorobenzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(=O)c3cccc(Cl)c3)ccc12 INCHI=InChI=1S/C17H11ClO4/c1-10-7-16(19)22-15-9-13(5-6-14(10)15)21-17(20)11-3-2-4-12(18)8-11/h2-9H,1H3 INCHIAUX=ZXADCOLCKVCBPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112868 SCANS=10434 66.752007 2930.0 81.35141 2214.0 82.457169 2832.0 91.021927 13498.0 92.99633 2461.0 96.074471 2733.0 111.000717 5049.0 120.908974 2420.0 154.990387 32654.0 178.991257 3157.0 225.047501 10994.0 227.027832 3600.0 258.480957 3013.0 266.772156 2341.0 269.03653 27273.0 285.031708 5458.0 292.983307 19783.0 313.027283 828913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112869 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=betulinic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 INCHIAUX=QGJZLNKBHJESQX-FZFNOLFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112869 SCANS=10435 55.05479 15268.0 57.070301 39497.0 67.054619 46943.0 69.070236 67949.0 71.085793 13834.0 72.94519 3421.0 73.949432 4314.0 79.054359 13872.0 80.417809 2678.0 81.070122 299130.0 83.085747 64210.0 85.101479 3506.0 89.167503 3019.0 91.461418 2902.0 92.371857 2839.0 93.070061 24169.0 95.085571 461780.0 97.101143 37781.0 105.069504 21939.0 107.085327 39680.0 109.101128 266219.0 111.116638 22126.0 117.06971 4468.0 119.085579 28019.0 121.101097 45889.0 122.86541 2903.0 123.11673 306574.0 125.132378 12238.0 131.085419 18809.0 133.101364 28112.0 135.116867 43165.0 136.205231 3487.0 137.132446 505201.0 143.085632 3652.0 145.100967 31932.0 147.116898 26154.0 149.132248 45989.0 151.147934 71414.0 157.100967 6435.0 159.116867 26063.0 161.132385 23452.0 163.148224 21433.0 165.091461 4075.0 165.163193 6777.0 171.116547 35311.0 173.095596 3127.0 173.132462 41559.0 175.148178 35799.0 177.163742 18017.0 179.17926 189865.0 185.132645 37765.0 187.148132 50585.0 189.16301 21359.0 191.177963 22489.0 193.158936 5041.0 193.195145 24550.0 199.14798 62710.0 201.163498 56028.0 203.108612 4591.0 203.179092 26848.0 205.121887 4881.0 205.195145 24949.0 213.163452 80071.0 215.179626 78996.0 217.123352 13364.0 217.195206 14964.0 219.138306 15760.0 219.209412 3202.0 221.152283 4024.0 227.178726 22085.0 229.193817 7476.0 231.137878 4340.0 233.15361 16249.0 241.19455 86953.0 243.210434 80987.0 245.152893 35030.0 247.167831 6247.0 255.210388 49619.0 257.22583 18321.0 259.168915 156870.0 261.184387 26546.0 269.226074 64444.0 273.184479 15312.0 275.199585 6225.0 283.241913 4888.0 287.200226 68603.0 289.21582 33006.0 289.548645 3138.0 297.25708 4440.0 301.215332 32592.0 315.230927 27608.0 343.255188 3090.0 383.293762 4059.0 393.3508 383248.0 395.369659 5855.0 397.30542 3880.0 411.362335 4405.0 421.346008 16985.0 439.356323 1135542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112870 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=betulinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 INCHIAUX=QGJZLNKBHJESQX-FZFNOLFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112870 SCANS=10436 56.327999 2712.0 82.404243 3238.0 102.904472 2483.0 104.288551 2765.0 111.046677 2475.0 118.658493 3048.0 304.945099 3507.0 457.359894 2007320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112871 PEPMASS=501.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=betulinic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 INCHIAUX=QGJZLNKBHJESQX-FZFNOLFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112871 SCANS=10437 69.437332 2641.0 73.709824 2130.0 76.257446 2313.0 84.092369 2411.0 127.745911 2363.0 128.453903 2374.0 164.139938 2702.0 455.35321 91934.0 501.357605 5399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112872 PEPMASS=289.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Carbobenzoxy-L-asparagine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(N=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1 INCHIAUX=FUCKRCGERFLLHP-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112872 SCANS=10438 50.332088 2816.0 68.845108 2501.0 74.767906 2722.0 78.771103 2658.0 90.976723 20922.0 91.054359 114860.0 96.005913 12701.0 99.253227 2922.0 109.037216 34049.0 110.020943 3186.0 117.821953 2580.0 135.670746 3392.0 137.032425 36154.0 138.01622 36869.0 142.062973 12215.0 156.078125 16781.0 172.072845 41180.0 175.03656 74367.0 175.14119 2594.0 181.021912 43840.0 186.052582 83018.0 196.789886 3253.0 200.067459 31123.0 220.934692 13632.0 228.062805 72775.0 245.089447 380181.0 272.052612 1466216.0 287.805115 4049.0 289.079163 4904596.0 290.358459 4665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112873 PEPMASS=265.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Carbobenzoxy-L-asparagine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(N=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1 INCHIAUX=FUCKRCGERFLLHP-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112873 SCANS=10439 55.153671 2957.0 60.008621 4583.0 70.029449 90383.0 70.033684 4751.0 71.024719 32547.0 75.309799 3094.0 79.665428 2767.0 86.024643 17270.0 86.340988 2656.0 96.009087 19742.0 104.276009 2699.0 113.035744 3481346.0 114.019661 195543.0 136.827637 3183.0 139.014893 2792.0 157.025513 1229543.0 172.321365 2820.0 208.674805 5365.0 243.69603 2851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112874 PEPMASS=267.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Carbobenzoxy-L-asparagine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(N=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1 INCHIAUX=FUCKRCGERFLLHP-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112874 SCANS=10440 60.1614 2119.0 65.039017 4771.0 87.055397 22955.0 91.05439 1682482.0 95.096169 2571.0 95.802673 2469.0 100.069473 3315.0 108.080528 3719.0 115.835243 2451.0 131.045639 2357.0 135.662094 2389.0 143.011993 3187.0 145.028473 3393.0 151.504669 2331.0 164.070587 80961.0 171.007065 2970.0 177.102341 96345.0 178.086578 20954.0 183.912979 2974.0 189.018524 16260.0 206.017014 3096.0 206.080811 17055.0 207.029282 5412.0 210.773941 3994.0 223.107574 304435.0 239.077301 29773.0 249.021667 32120.0 267.035675 7153.0 267.072662 16808.0 267.120819 15823.0 267.156982 12658.0 285.082275 45790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112875 PEPMASS=531.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Carbobenzoxy-L-asparagine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(N=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1 INCHIAUX=FUCKRCGERFLLHP-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112875 SCANS=10441 75.345451 2632.0 82.267189 2259.0 85.960114 2175.0 90.936684 2749.0 92.363647 2758.0 113.035454 18146.0 146.961472 4906.0 157.025208 22060.0 166.487793 2876.0 174.956161 32132.0 197.972809 25025.0 240.978012 103425.0 241.00563 3518.0 242.943939 5570.0 265.082123 14147.0 308.9646 71468.0 376.952881 90555.0 395.040497 34096.0 463.028137 24958.0 468.775757 2965.0 485.006592 4683.0 544.674255 2878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112876 PEPMASS=418.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-bromophenyl)methylene]-3-(3,4,5-trimethoxyphenyl)isoxazol-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2=NOC(=O)C2=Cc2ccc(Br)cc2)cc(OC)c1OC INCHI=InChI=1S/C19H16BrNO5/c1-23-15-9-12(10-16(24-2)18(15)25-3)17-14(19(22)26-21-17)8-11-4-6-13(20)7-5-11/h4-10H,1-3H3/b14-8- INCHIAUX=CPCOYZDCAHEQSX-ZSOIEALJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112876 SCANS=10442 52.757542 3085.0 79.054413 16096.0 81.070168 5198.0 92.374947 3301.0 109.064842 15860.0 113.023308 5587.0 122.035957 4600.0 124.05204 13895.0 128.046829 12934.0 136.205048 5436.0 139.075287 38458.0 141.018295 15048.0 143.036362 3778.0 143.070892 3407.0 152.046844 43621.0 156.041534 32073.0 171.03154 107477.0 180.041855 5536.0 185.080917 6181.0 190.803726 3103.0 193.959686 66161.0 195.065186 2553618.0 239.965759 17472.0 249.949661 26608.0 308.091522 5720.0 324.085907 16591.0 339.1091 35841.0 343.999603 3672.0 359.014343 3712.0 375.008759 4250.0 390.032227 19153.0 418.027924 3344038.0 426.679932 3622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112877 PEPMASS=562.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-{1-[(4-methylphenyl)carbonyl]-5-phenyl(2-pyrazolin-3-yl)}-4-phenylhy droquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)N2N=C(c3c(O)nc4ccc(Br)cc4c3-c3ccccc3)CC2c2ccccc2)cc1 INCHI=InChI=1S/C32H24BrN3O2/c1-20-12-14-23(15-13-20)32(38)36-28(21-8-4-2-5-9-21)19-27(35-36)30-29(22-10-6-3-7-11-22)25-18-24(33)16-17-26(25)34-31(30)37/h2-18,28H,19H2,1H3,(H,34,37) INCHIAUX=VIETVWZTERSXHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112877 SCANS=10443 53.002491 4523.0 55.01836 6630.0 55.627171 4704.0 65.038948 189433.0 67.054611 62837.0 82.435257 5553.0 91.054337 456288.0 93.607521 4176.0 95.049187 27791.0 102.071083 4875.0 103.054199 100432.0 106.065681 4900.0 109.064934 113141.0 115.054314 23505.0 117.056671 4602.0 118.064667 7198.0 119.049141 8735283.0 119.387993 5174.0 130.06514 18209.0 132.04451 41442.0 133.075836 85034.0 173.050156 4192.0 205.883072 5254.0 217.087921 6490.0 220.111572 5260.0 244.065201 5879.0 262.073761 6088.0 263.117554 29653.0 271.085693 6342.0 300.001434 40535.0 304.110809 8453.0 309.944427 8504.0 309.985352 251091.0 310.993073 20443.0 311.989868 49001.0 319.123596 35554.0 321.102386 29326.0 324.000824 48093.0 324.996368 259387.0 329.107178 38446.0 330.114807 22498.0 333.112305 7642.0 335.00824 5136.0 338.004059 10368.0 339.014893 44701.0 340.98999 17281.0 347.116943 79503.0 348.126953 40996.0 348.996704 10183.0 369.03006 4478.0 382.022797 26798.0 383.019165 6505.0 384.033051 6648.0 399.056396 30311.0 400.030975 16569.0 401.029083 24483.0 408.025635 7414.0 409.031311 44323.0 410.021057 8277.0 412.029663 542022.0 414.049835 6980.0 415.042389 44292.0 425.030762 18949.0 426.059998 298258.0 427.043396 1125958.0 428.030365 6372.0 442.053711 54141.0 458.05014 96850.0 470.048981 128042.0 516.090332 6488.0 544.102905 94731.0 561.096863 6540.0 562.112061 11243297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112878 PEPMASS=560.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-bromo-3-{1-[(4-methylphenyl)carbonyl]-5-phenyl(2-pyrazolin-3-yl)}-4-phenylhy droquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)N2N=C(c3c(O)nc4ccc(Br)cc4c3-c3ccccc3)CC2c2ccccc2)cc1 INCHI=InChI=1S/C32H24BrN3O2/c1-20-12-14-23(15-13-20)32(38)36-28(21-8-4-2-5-9-21)19-27(35-36)30-29(22-10-6-3-7-11-22)25-18-24(33)16-17-26(25)34-31(30)37/h2-18,28H,19H2,1H3,(H,34,37) INCHIAUX=VIETVWZTERSXHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112878 SCANS=10444 66.782463 3272.0 73.587753 3000.0 78.91861 556116.0 80.170479 3230.0 82.449448 2670.0 83.63736 2930.0 84.990372 7065.0 91.147522 3714.0 106.527046 3239.0 116.067627 2800.0 134.061188 290409.0 179.784668 3013.0 209.097458 61399.0 212.819901 3004.0 280.960266 3454.0 297.987152 34728.0 322.982178 48801.0 332.991943 12432.0 351.104309 3361.0 355.959442 3483.0 398.019409 5519.0 413.042297 16777.0 423.032837 4855.0 424.046234 41179.0 425.028412 23465.0 455.976837 4968.0 475.989929 3177.0 542.088135 40940.0 560.097839 2062459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112879 PEPMASS=584.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-{1-[(4-methylphenyl)carbonyl]-5-phenyl(2-pyrazolin-3-yl)}-4-phenylhy droquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)N2N=C(c3c(O)nc4ccc(Br)cc4c3-c3ccccc3)CC2c2ccccc2)cc1 INCHI=InChI=1S/C32H24BrN3O2/c1-20-12-14-23(15-13-20)32(38)36-28(21-8-4-2-5-9-21)19-27(35-36)30-29(22-10-6-3-7-11-22)25-18-24(33)16-17-26(25)34-31(30)37/h2-18,28H,19H2,1H3,(H,34,37) INCHIAUX=VIETVWZTERSXHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112879 SCANS=10445 92.410118 4330.0 104.323463 4647.0 119.04921 17544.0 158.947556 5536.0 189.239761 4092.0 229.341965 4406.0 319.544739 4790.0 320.04361 17412.0 346.978607 18639.0 449.024353 6383.0 451.037201 6884.0 480.03006 63954.0 505.176392 8429.0 566.083862 20768.0 569.069519 8107.0 580.460388 22364.0 583.087402 18137.0 583.587585 306866.0 584.094055 18293004.0 587.762329 28674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112880 PEPMASS=282.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(N-phenylcarbamoyl)methyl (2E)-3-phenylprop-2-enoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)OCC(O)=Nc1ccccc1 INCHI=InChI=1S/C17H15NO3/c19-16(18-15-9-5-2-6-10-15)13-21-17(20)12-11-14-7-3-1-4-8-14/h1-12H,13H2,(H,18,19)/b12-11+ INCHIAUX=UBISAYNIWCWOIB-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112880 SCANS=10446 57.11002 2220.0 71.95977 2662.0 77.038712 2828.0 78.300697 2520.0 83.638588 2371.0 100.90728 2163.0 103.054153 168181.0 131.049103 2218473.0 136.209656 3046.0 189.054398 137548.0 281.138245 2580.0 282.221771 24270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112881 PEPMASS=304.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(N-phenylcarbamoyl)methyl (2E)-3-phenylprop-2-enoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)OCC(O)=Nc1ccccc1 INCHI=InChI=1S/C17H15NO3/c19-16(18-15-9-5-2-6-10-15)13-21-17(20)12-11-14-7-3-1-4-8-14/h1-12H,13H2,(H,18,19)/b12-11+ INCHIAUX=UBISAYNIWCWOIB-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112881 SCANS=10447 80.773071 2449.0 90.976692 4035.0 95.542068 2339.0 174.877335 2578.0 224.107666 2512.0 226.894089 3172.0 280.8685 2512.0 289.63562 2188.0 304.093903 1918167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112882 PEPMASS=280.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(N-phenylcarbamoyl)methyl (2E)-3-phenylprop-2-enoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)OCC(O)=Nc1ccccc1 INCHI=InChI=1S/C17H15NO3/c19-16(18-15-9-5-2-6-10-15)13-21-17(20)12-11-14-7-3-1-4-8-14/h1-12H,13H2,(H,18,19)/b12-11+ INCHIAUX=UBISAYNIWCWOIB-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112882 SCANS=10448 60.929779 2363.0 65.622383 1938.0 89.613586 2170.0 99.008377 2748.0 130.567261 2348.0 147.045181 264168.0 150.055603 3073.0 157.999344 2276.0 161.05983 3119.0 215.842911 2331.0 222.092712 3135.0 240.597687 2346.0 267.003662 2739.0 280.098175 29683.0 373.442993 2445.0 446.209503 2271.0 483.813416 2454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112883 PEPMASS=400.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-ethylphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C22H23N3O3/c1-4-15-9-11-16(12-10-15)23-20(26)14-25-19-8-6-5-7-17(19)18(13-21(25)27)22(28)24(2)3/h5-13H,4,14H2,1-3H3,(H,23,26) INCHIAUX=NYPWZRQHFDYZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112883 SCANS=10449 56.303829 3002.0 61.864319 3071.0 65.924911 3266.0 66.734718 3636.0 73.94519 4161.0 82.390442 3943.0 83.847527 3207.0 95.529846 3201.0 105.204117 2804.0 118.640388 3438.0 135.131882 3334.0 148.130066 3169.0 188.748779 3613.0 199.958603 3418.0 229.097397 14974.0 257.091614 4039.0 279.073914 13419.0 293.085419 3270.0 360.16864 7322.0 382.151123 38894.0 385.139587 5088.0 400.162781 9793489.0 400.667206 11957.0 418.175476 6990.0 422.145325 6369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112884 PEPMASS=378.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-ethylphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C22H23N3O3/c1-4-15-9-11-16(12-10-15)23-20(26)14-25-19-8-6-5-7-17(19)18(13-21(25)27)22(28)24(2)3/h5-13H,4,14H2,1-3H3,(H,23,26) INCHIAUX=NYPWZRQHFDYZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112884 SCANS=10450 58.065601 51276.0 72.044739 46701.0 73.949287 3161.0 118.064987 5692.0 118.64621 2777.0 128.050735 2629.0 133.052155 3019.0 134.096161 13853.0 135.94014 2914.0 137.895889 3357.0 144.080536 3893.0 157.051819 3654.0 170.083939 6806.0 173.107498 5233.0 178.176834 2631.0 185.106537 20315.0 186.054962 18013.0 201.102051 28328.0 217.073273 6090.0 217.096893 169230.0 229.09697 946199.0 245.092789 4440.0 257.091766 2516745.0 270.122772 24717.0 324.353699 2705.0 344.537048 2641.0 378.180878 129291.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112885 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-ethylphenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C22H23N3O3/c1-4-15-9-11-16(12-10-15)23-20(26)14-25-19-8-6-5-7-17(19)18(13-21(25)27)22(28)24(2)3/h5-13H,4,14H2,1-3H3,(H,23,26) INCHIAUX=NYPWZRQHFDYZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112885 SCANS=10451 50.467091 2155.0 66.74192 3453.0 76.504303 2927.0 107.013313 2596.0 118.650269 3470.0 120.081711 20156.0 128.050507 77060.0 131.037155 3594.0 136.203476 3455.0 142.06604 9655.0 156.046036 4037.0 157.053192 40140.0 157.963745 2787.0 158.024689 34796.0 169.078064 3452.0 171.093613 3414.0 172.040268 5872.0 176.03508 26157.0 184.040405 79550.0 185.048309 6140.0 185.108536 3505.0 187.070145 3671.0 187.08783 59818.0 199.883957 2551.0 201.103409 50510.0 203.083282 17382.0 215.082794 126607.0 229.098312 147386.0 231.077362 124500.0 240.110535 2307.0 247.108551 3594.0 255.077606 107921.0 257.914124 3092.0 273.088745 4951.0 348.175201 3166.0 376.166962 825466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112886 PEPMASS=422.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-ethylphenyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C22H23N3O3/c1-4-15-9-11-16(12-10-15)23-20(26)14-25-19-8-6-5-7-17(19)18(13-21(25)27)22(28)24(2)3/h5-13H,4,14H2,1-3H3,(H,23,26) INCHIAUX=NYPWZRQHFDYZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112886 SCANS=10452 56.640442 1995.0 59.674809 2149.0 60.537521 2280.0 65.386322 2253.0 66.743942 2285.0 82.397034 2280.0 84.260208 2257.0 84.489693 2226.0 88.572723 2599.0 89.051697 2118.0 90.602829 2286.0 91.685768 1999.0 118.682007 2187.0 119.008583 2634.0 137.394638 2865.0 151.021667 2537.0 157.052933 3346.0 184.040298 3763.0 201.103073 4847.0 214.012497 2386.0 229.098358 4511.0 255.078293 4303.0 285.926056 2692.0 376.166687 108746.0 413.172943 2675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112887 PEPMASS=515.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Limonine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321 INCHI=InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20?,23-,24-,25+,26+/m0/s1 INCHIAUX=KBDSLGBFQAGHBE-QDTQPDKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112887 SCANS=10453 73.98246 2777.0 92.414917 2561.0 98.30584 2513.0 99.043488 2658.0 163.656647 2577.0 174.955734 42803.0 201.549515 2560.0 242.943344 24821.0 261.887543 2834.0 271.130981 2708.0 310.930328 15666.0 378.918152 11110.0 411.148315 3846.0 450.559357 3299.0 469.186676 151918.0 515.192993 55103.0 760.083069 3421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112888 PEPMASS=471.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Limonine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321 INCHI=InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20?,23-,24-,25+,26+/m0/s1 INCHIAUX=KBDSLGBFQAGHBE-QDTQPDKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112888 SCANS=10454 50.50156 2608.0 62.205151 3303.0 63.954361 2696.0 67.054642 3802.0 69.033653 5395.0 69.070267 27403.0 79.031273 3199.0 79.054314 7425.0 81.033577 16468.0 81.070213 5754.0 91.054573 6561.0 93.070137 4749.0 95.012863 162019.0 95.049316 31905.0 95.085533 7384.0 104.289963 2781.0 105.069839 79556.0 107.085358 7647.0 109.064697 17061.0 111.080177 4562.0 119.085518 19178.0 121.064636 17387.0 121.101044 6695.0 123.044052 6000.0 123.080017 6872.0 129.070282 3899.0 131.085358 4437.0 133.064621 60140.0 133.100998 5763.0 135.080872 14484.0 135.117157 3055.0 136.249329 3505.0 137.05983 7308.0 137.096191 2843.0 143.085953 6321.0 145.06459 14350.0 145.101181 7087.0 147.080658 23338.0 147.116394 7046.0 149.05986 11817.0 149.096329 5604.0 151.075623 5350.0 155.07074 3586.0 155.085312 3289.0 157.065033 3616.0 157.101379 16817.0 159.043915 4667.0 159.080215 18355.0 159.115936 5875.0 161.059647 583500.0 161.093369 11843.0 163.075211 16589.0 168.390793 2946.0 169.065399 3928.0 169.086304 3312.0 169.101807 4496.0 171.081146 10377.0 171.115768 4606.0 173.059891 7488.0 173.095795 6678.0 173.132278 6738.0 175.075256 51569.0 175.112152 7476.0 177.090759 5427.0 183.082214 5767.0 183.117508 6272.0 185.059753 7758.0 185.096344 7069.0 185.132996 6319.0 187.075439 58136.0 187.112152 5788.0 189.054184 4870.0 189.091248 7429.0 191.069702 3623.0 191.107071 3679.0 195.081482 3834.0 195.116348 4317.0 197.095184 28008.0 199.075119 4181.0 199.111786 6687.0 201.090591 31424.0 201.125656 10768.0 203.070099 3682.0 205.049591 45799.0 209.096451 5775.0 211.074554 5690.0 213.090714 59596.0 215.106827 25065.0 217.084946 6870.0 219.13858 7078.0 221.133789 3559.0 223.074539 3791.0 223.110886 3736.0 225.090759 10819.0 225.128677 3679.0 227.107086 6427.0 229.121933 5910.0 231.064651 6739.0 235.07225 3739.0 235.110352 7573.0 237.090714 5343.0 237.128128 5520.0 239.108139 6056.0 239.139679 3177.0 241.121597 3791.0 243.13829 5702.0 247.111588 3271.0 249.127411 6876.0 251.10788 4856.0 253.12294 12553.0 255.102295 4286.0 255.13652 4486.0 261.12619 4833.0 263.104614 5731.0 263.138489 3930.0 265.122284 7660.0 267.103516 3489.0 267.13678 5648.0 275.108551 3734.0 277.122375 5143.0 279.136688 12572.0 281.119904 4122.0 289.121094 4061.0 291.13916 5842.0 295.133514 7032.0 295.168457 5280.0 303.136444 3374.0 305.114471 4495.0 305.15387 3708.0 307.132538 5071.0 309.111908 3226.0 309.149384 6006.0 319.168396 11944.0 321.147522 3759.0 321.184662 13359.0 323.124695 5974.0 323.163391 5927.0 337.17926 13294.0 339.195068 59628.0 341.136932 6404.0 347.165649 7618.0 349.140015 4208.0 349.181122 12914.0 363.195129 14355.0 365.174072 17515.0 367.190582 120581.0 369.167969 5603.0 379.196167 3407.0 381.207336 13414.0 383.183655 22331.0 383.223083 22654.0 389.172211 13399.0 391.189941 22200.0 393.169769 7177.0 397.199524 3374.0 407.18454 38486.0 409.200439 82899.0 411.182587 22287.0 425.194916 503526.0 427.210663 198947.0 435.181213 22663.0 453.190826 48481.0 471.200684 1747891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112889 PEPMASS=505.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Limonine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321 INCHI=InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20?,23-,24-,25+,26+/m0/s1 INCHIAUX=KBDSLGBFQAGHBE-QDTQPDKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112889 SCANS=10455 82.433487 2753.0 86.369942 3120.0 105.183258 2461.0 118.705788 3122.0 208.56308 8781.0 242.941772 2383.0 353.817688 2750.0 367.742157 2473.0 505.16333 208205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112890 PEPMASS=428.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-indol-3-yl-2-{[(7-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl))s ulfonyl]amino}propanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26) INCHIAUX=RAMKHWNEZHGHEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112890 SCANS=10456 66.643433 3030.0 72.008408 3011.0 85.142708 2496.0 88.056618 2460.0 105.769012 2415.0 118.674957 3588.0 120.045647 2769.0 142.065964 12285.0 148.041138 2885.0 162.055649 89236.0 162.070038 3889.0 176.034805 5335.0 186.055893 13829.0 215.56897 2729.0 226.01767 326361.0 233.877899 2567.0 241.028076 65956.0 241.053787 2803.0 291.883484 22381.0 348.185547 2769.0 359.87207 18885.0 428.091797 552080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112891 PEPMASS=430.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-indol-3-yl-2-{[(7-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl))s ulfonyl]amino}propanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26) INCHIAUX=RAMKHWNEZHGHEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112891 SCANS=10457 55.11911 2794.0 56.671089 3052.0 75.269653 2922.0 82.402702 3537.0 85.800102 2676.0 89.853889 3388.0 106.06498 6670.0 115.053802 3530.0 118.064857 46297.0 130.064926 297095.0 131.0728 16848.0 132.080551 127531.0 132.091873 3896.0 134.059631 72126.0 142.065247 21306.0 143.072754 3869.0 144.044113 3536.0 144.080368 71236.0 146.059753 376821.0 157.063782 3879.0 157.075653 232036.0 158.083572 521922.0 159.0914 1547914.0 160.07518 17802.0 162.054626 56568.0 164.069199 4888.0 170.060303 29682.0 175.032272 7527.0 176.015961 6361.0 177.041397 42717.0 178.049179 42451.0 180.065765 18622.0 188.07016 1170533.0 190.06102 4937.0 203.081024 358621.0 204.089432 14283.0 221.037186 23928.0 226.016296 49204.0 267.043152 12264.0 384.100098 720751.0 395.068268 6717.0 396.497406 3177.0 402.114105 5332.0 413.079437 21099.0 430.105499 694764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112892 PEPMASS=452.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-indol-3-yl-2-{[(7-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl))s ulfonyl]amino}propanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26) INCHIAUX=RAMKHWNEZHGHEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112892 SCANS=10458 67.791054 2612.0 68.333893 2520.0 71.215103 2638.0 79.68174 2578.0 79.700417 2461.0 80.16349 3205.0 80.623596 2231.0 91.063789 2612.0 118.659843 2434.0 126.577316 2351.0 136.219269 2687.0 167.535522 2567.0 205.187637 2907.0 230.1147 2875.0 442.134644 2618.0 452.087158 1200368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112893 PEPMASS=857.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-indol-3-yl-2-{[(7-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl))s ulfonyl]amino}propanoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26) INCHIAUX=RAMKHWNEZHGHEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112893 SCANS=10459 65.728523 3644.0 69.851227 3986.0 74.498093 3554.0 80.07135 3746.0 82.412804 4139.0 89.639442 4189.0 120.045212 4385.0 142.066345 19916.0 162.056091 139291.0 176.035172 4480.0 186.05545 7279.0 208.044861 25547.0 226.018005 508185.0 241.028854 89025.0 303.232483 8285.0 399.507141 4477.0 428.09201 1438081.0 603.247559 4626.0 687.085876 4194.0 857.191528 168659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112894 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ethyl 3-indoleacetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 INCHIAUX=HUDBDWIQSIGUDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112894 SCANS=10460 53.712818 16206.0 87.542023 16240.0 130.065277 22887296.0 131.068268 76469.0 139.818115 17827.0 158.096497 109414.0 176.070786 80577.0 190.724472 17933.0 204.101761 820911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112895 PEPMASS=335.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-1,5-dimethyl-4,6-dioxo-1,2,3,5,3a,6a-hexahydro-2 ,5-diazapentalenecarboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C)C(=O)C23)c1O INCHI=InChI=1S/C16H18N2O6/c1-16(15(22)23)10-9(13(20)18(2)14(10)21)11(17-16)7-5-4-6-8(24-3)12(7)19/h4-6,9-11,17,19H,1-3H3,(H,22,23) INCHIAUX=XDQGAOKGLVNKPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112895 SCANS=10461 53.70322 3777.0 55.054779 14981.0 62.89502 3614.0 70.065483 135729.0 80.049797 49898.0 81.033882 4586.0 82.065331 17651.0 82.403976 3227.0 88.039337 19189.0 88.234154 3597.0 98.060066 153444.0 99.04364 7681.0 103.054176 5443.0 108.044296 187803.0 110.036217 4721.0 111.091904 27558.0 112.075577 5937.0 114.054947 8661.0 125.059303 32391.0 127.086769 6197.0 131.049103 82193.0 137.046967 22282.0 137.059708 60041.0 138.054642 8520.0 140.070251 8521.0 146.059555 5740.0 151.074997 13315.0 152.07048 343826.0 153.054596 40828.0 155.08139 1431321.0 157.064743 5495.0 157.985123 3661.0 159.04393 78089.0 161.059708 28642.0 162.054901 17609.0 163.075211 342221.0 165.065811 500854.0 166.049301 32851.0 166.085876 13542.0 167.081818 48164.0 170.247375 4158.0 172.074799 7228.0 174.091537 6202.0 176.070435 384595.0 177.078339 165705.0 178.086075 113982.0 179.094666 5202.0 184.06015 18390.0 187.075287 201991.0 189.054459 54230.0 189.092224 5855.0 191.070572 34444.0 192.101959 14489.0 201.054245 13761.0 204.101547 213572.0 205.050079 4962.0 206.080292 5838.0 206.116989 6591.0 211.071182 639003.0 215.069763 27464.0 217.048767 17002.0 217.071747 4506.0 218.081223 26908.0 222.075516 38528.0 223.084091 6568.0 224.091888 21035.0 230.080536 18177.0 232.096375 95720.0 234.521194 3749.0 242.079895 4443.0 248.091354 446812.0 258.075226 7416.0 263.13855 148525.0 266.1008 5573.0 272.091431 280569.0 274.093567 5711.0 289.117889 2808895.0 291.09726 7702.0 291.133362 189447.0 291.507965 3727.0 320.097382 4380.0 335.12326 8942296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112896 PEPMASS=333.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-1,5-dimethyl-4,6-dioxo-1,2,3,5,3a,6a-hexahydro-2 ,5-diazapentalenecarboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C)C(=O)C23)c1O INCHI=InChI=1S/C16H18N2O6/c1-16(15(22)23)10-9(13(20)18(2)14(10)21)11(17-16)7-5-4-6-8(24-3)12(7)19/h4-6,9-11,17,19H,1-3H3,(H,22,23) INCHIAUX=XDQGAOKGLVNKPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112896 SCANS=10462 59.00349 2570.0 86.024673 103719.0 92.392838 3240.0 104.303574 3278.0 107.822441 2520.0 112.040443 33988.0 118.673531 2516.0 122.037567 20779.0 135.033051 2856.0 137.060959 31049.0 138.056 58119.0 139.040024 4047.0 148.427505 2635.0 150.056168 17330.0 151.02742 2736.0 153.067078 547669.0 157.999954 3106.0 163.064011 259017.0 175.30394 2506.0 178.087524 699442.0 189.055161 2767.0 199.063675 2902.0 212.437363 2589.0 222.077408 835784.0 231.053925 25010.0 232.098434 3998.0 246.077545 64413.0 248.092651 25710.0 272.092834 10557.0 274.095947 3856.0 289.119812 159261.0 333.109375 175506.0 333.154877 5726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112897 PEPMASS=357.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-1,5-dimethyl-4,6-dioxo-1,2,3,5,3a,6a-hexahydro-2 ,5-diazapentalenecarboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C)C(=O)C23)c1O INCHI=InChI=1S/C16H18N2O6/c1-16(15(22)23)10-9(13(20)18(2)14(10)21)11(17-16)7-5-4-6-8(24-3)12(7)19/h4-6,9-11,17,19H,1-3H3,(H,22,23) INCHIAUX=XDQGAOKGLVNKPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112897 SCANS=10463 57.51469 2264.0 67.089073 2708.0 77.19928 2127.0 82.402473 2521.0 83.400131 2208.0 92.385208 2525.0 103.971573 2082.0 104.291023 2635.0 117.271347 2598.0 137.068344 2735.0 142.58017 2290.0 157.986008 3108.0 159.041382 57779.0 168.981232 2462.0 196.036026 2910.0 199.03627 10757.0 230.079346 5529.0 246.073715 26480.0 270.075775 2670.0 313.114777 14031.0 351.522064 2331.0 357.105408 374321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112898 PEPMASS=382.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(3-bromophenyl)methyl]-8-chloro-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Cl)n2Cc2cccc(Br)c2)n(C)c1=O INCHI=InChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3 INCHIAUX=JIAXKKAZTVDJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112898 SCANS=10464 61.13036 3090.0 89.039093 4249.0 90.046532 5903.0 92.397621 3901.0 94.661034 4547.0 163.810318 3256.0 168.964569 4363610.0 170.011292 4836.0 188.02179 6242.0 209.991653 48346.0 213.019104 3326.0 214.024963 16980.0 245.043976 17966.0 248.966095 6959.0 284.942688 5379.0 289.992218 6121.0 297.972504 21487.0 325.968262 37998.0 343.978729 18200.0 382.989746 5862433.0 384.931915 4118.0 414.574219 3671.0 424.015747 6076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112899 PEPMASS=426.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-[(3-bromophenyl)methyl]-8-chloro-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Cl)n2Cc2cccc(Br)c2)n(C)c1=O INCHI=InChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3 INCHIAUX=JIAXKKAZTVDJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112899 SCANS=10465 53.64645 2428.0 54.54707 2439.0 68.995003 3113.0 70.936829 2932.0 73.866127 2457.0 82.42186 3365.0 92.402077 2621.0 92.995491 5317.0 95.661697 2515.0 112.986237 3424.0 118.992538 16453.0 130.991913 4812.0 142.992538 30737.0 162.998459 9577.0 168.989258 11507.0 180.989151 14360.0 183.005554 5462.0 192.989059 38345.0 208.632874 15112.0 218.984909 7604.0 220.98381 4327.0 230.986908 2928.0 240.992264 4877.0 254.987885 4561.0 281.507294 2901.0 292.983429 25106.0 312.991302 2798.0 320.977844 15492.0 340.983398 10239.0 342.979645 612045.0 362.985779 64856.0 366.979706 11085.0 386.971954 11947.0 406.975739 34597.0 426.981812 125437.0 451.455963 2488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112900 PEPMASS=434.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]aceta mide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-14(2)16-6-8-17(9-7-16)26-19(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)18-10-4-15(3)5-11-18/h4-11,13-14H,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=UVAPBMOKYLJOGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112900 SCANS=10466 60.528912 2458.0 101.359894 3275.0 125.092484 2797.0 136.201706 2774.0 157.949768 3522.0 171.706543 3129.0 212.081024 15541.0 213.089188 5829.0 226.02655 3581.0 230.038162 11976.0 244.053604 163594.0 257.048676 56132.0 262.063385 13402.0 271.064331 629649.0 299.059265 2342823.0 302.232178 2723.0 320.407501 3043.0 416.147552 3913.0 434.163879 375909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112901 PEPMASS=432.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]aceta mide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-14(2)16-6-8-17(9-7-16)26-19(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)18-10-4-15(3)5-11-18/h4-11,13-14H,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=UVAPBMOKYLJOGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112901 SCANS=10467 57.975189 35699.0 60.535229 2749.0 65.014053 46504.0 65.9981 38133.0 68.01355 6742.0 82.394768 3103.0 83.41832 3588.0 92.025398 81323.0 92.371201 3716.0 93.009262 7163.0 101.483162 3260.0 101.65258 3151.0 129.316437 3341.0 136.208237 3195.0 155.061615 604722.0 172.077286 35197.0 173.085144 4586.0 178.069305 7310.0 182.071945 7407.0 197.05928 14394.0 198.067169 22964.0 206.064606 225695.0 212.13945 3412.0 225.0784 2292869.0 227.09462 3992.0 228.060501 12817.0 232.126572 3300.0 236.070511 4078.0 241.072525 29734.0 255.034134 39839.0 256.042633 766716.0 257.050323 293069.0 257.096313 4412.0 264.064453 6938.0 269.050568 48044.0 271.066467 137509.0 297.045135 116487.0 358.167664 157522.0 358.217834 5473.0 389.145599 6302.0 390.675659 3867.0 432.150208 3152941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112902 PEPMASS=456.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]aceta mide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-14(2)16-6-8-17(9-7-16)26-19(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)18-10-4-15(3)5-11-18/h4-11,13-14H,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=UVAPBMOKYLJOGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112902 SCANS=10468 51.440159 2717.0 66.731071 3919.0 68.286057 2756.0 71.207253 2812.0 73.040092 3140.0 73.940887 4347.0 77.986687 2571.0 87.211014 2753.0 92.36367 3571.0 97.421631 3119.0 230.060669 4006.0 249.073975 39269.0 279.030518 75624.0 280.038361 98561.0 289.068787 12650.0 293.046387 11074.0 321.039948 62764.0 441.122101 5392.0 456.14563 4271418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112903 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carb onitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1O INCHI=InChI=1S/C15H14N4O3/c1-7-12-13(8-3-4-10(20)11(5-8)21-2)9(6-16)14(17)22-15(12)19-18-7/h3-5,13,20H,17H2,1-2H3,(H,18,19) INCHIAUX=DJTACERQBDYDTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112903 SCANS=10469 50.12355 2599.0 56.732201 2686.0 59.068218 2439.0 60.4818 2378.0 62.65633 2658.0 73.947144 2944.0 82.160957 2836.0 89.819328 2853.0 90.069519 3112.0 97.295532 2665.0 99.055267 6211.0 111.054939 6541.0 120.05542 4556.0 120.577591 2659.0 123.044006 3106.0 124.050537 11466.0 125.059227 2962.0 147.06662 3137.0 150.066116 18062.0 158.059326 3307.0 175.061295 444102.0 176.083725 2631.0 186.042068 5113.0 192.065323 5140.0 201.065414 64596.0 202.272552 2864.0 203.081039 14156.0 216.065567 9860.0 217.09668 5983.0 218.067139 27083.0 219.076218 30672.0 233.091721 2312001.0 234.09993 51146.0 241.061295 4681.0 257.077972 11576.0 259.095093 9869.0 267.059814 3971.0 267.087952 10930.0 272.102478 96857.0 282.086273 13879.0 284.086823 2821.0 284.348938 3271.0 299.11322 1534376.0 300.020081 3118.0 324.19928 3190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112904 PEPMASS=297.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carb onitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1O INCHI=InChI=1S/C15H14N4O3/c1-7-12-13(8-3-4-10(20)11(5-8)21-2)9(6-16)14(17)22-15(12)19-18-7/h3-5,13,20H,17H2,1-2H3,(H,18,19) INCHIAUX=DJTACERQBDYDTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112904 SCANS=10470 61.420761 2048.0 65.014 20132.0 68.995049 3080.0 73.956177 2603.0 92.382294 3618.0 104.288391 2796.0 112.985611 22994.0 118.662857 2159.0 119.071663 2293.0 144.078781 2255.0 173.046844 27552.0 210.022888 4041.0 216.054016 13126.0 217.062576 13781.0 231.077866 5186.0 281.068054 38123.0 282.075958 108050.0 297.099213 505715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112905 PEPMASS=401.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-methyl-5-(6-methylbenzoxazol-2-yl)phenyl]ca rboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(C)c(N=C(O)c4ccc5c(c4)OCCO5)c3)oc2c1 INCHI=InChI=1S/C24H20N2O4/c1-14-3-7-18-21(11-14)30-24(26-18)17-5-4-15(2)19(12-17)25-23(27)16-6-8-20-22(13-16)29-10-9-28-20/h3-8,11-13H,9-10H2,1-2H3,(H,25,27) INCHIAUX=IJWRYIURYASRRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112905 SCANS=10471 52.914101 3492.0 65.039253 5186.0 73.094208 3314.0 75.099022 3286.0 92.371407 3838.0 92.377167 4653.0 93.033623 5005.0 104.281883 3250.0 107.012833 7085.0 107.049042 5710.0 109.064583 5102.0 112.981682 3422.0 137.059723 221386.0 153.054749 5188.0 163.038864 3243573.0 181.238785 3445.0 196.269501 3442.0 212.037735 3475.0 222.090988 168348.0 237.101898 85872.0 240.102829 12968.0 265.096771 469605.0 345.122406 6386.0 383.137939 31991.0 385.117676 3647.0 401.149048 8564537.0 419.161194 18358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112906 PEPMASS=423.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-methyl-5-(6-methylbenzoxazol-2-yl)phenyl]ca rboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(C)c(N=C(O)c4ccc5c(c4)OCCO5)c3)oc2c1 INCHI=InChI=1S/C24H20N2O4/c1-14-3-7-18-21(11-14)30-24(26-18)17-5-4-15(2)19(12-17)25-23(27)16-6-8-20-22(13-16)29-10-9-28-20/h3-8,11-13H,9-10H2,1-2H3,(H,25,27) INCHIAUX=IJWRYIURYASRRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112906 SCANS=10472 54.526428 3124.0 75.262756 2622.0 80.470108 2540.0 104.28373 3538.0 111.768982 3414.0 113.613693 2851.0 218.918518 5235.0 422.124847 3818.0 423.130981 4653171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112907 PEPMASS=361.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flt-3 inhibitor CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCC3)cc1OC INCHI=InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22) INCHIAUX=FSPQCTGGIANIJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112907 SCANS=10473 60.606251 2516.0 66.72876 2756.0 70.245728 2742.0 73.937897 2553.0 75.414413 2792.0 82.382591 3242.0 95.508682 4050.0 109.064781 3231.0 130.044998 2521.0 138.447815 2726.0 157.936935 3775.0 165.054489 1827393.0 166.057739 16955.0 180.04837 5525.0 206.02681 41827.0 323.58197 3289.0 344.094391 2970853.0 354.672211 2894.0 359.641754 3128.0 361.119843 41123.0 374.064362 2855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112908 PEPMASS=383.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flt-3 inhibitor CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCC3)cc1OC INCHI=InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22) INCHIAUX=FSPQCTGGIANIJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112908 SCANS=10474 60.992592 2669.0 71.255814 2855.0 79.220596 2837.0 123.357178 3044.0 124.83448 2940.0 165.054382 3070.0 366.076202 18121.0 368.078918 11051.0 383.102875 5001668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112909 PEPMASS=359.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Flt-3 inhibitor CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCC3)cc1OC INCHI=InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22) INCHIAUX=FSPQCTGGIANIJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112909 SCANS=10475 50.468719 2452.0 50.578499 2367.0 51.01342 2513.0 62.87635 2461.0 66.745941 2464.0 74.401512 2634.0 95.139008 2870.0 117.860268 2705.0 125.042931 40487.0 136.2117 3212.0 144.045517 3614.0 150.001785 12096.0 150.037384 3300.0 151.046234 50533.0 152.053864 81869.0 159.056076 13340.0 176.018066 3735.0 178.033279 315227.0 180.066467 40943.0 181.051926 3486.0 192.989243 5218.0 194.051865 82863.0 209.625107 5562.0 242.987015 14465.0 254.985519 21032.0 263.003357 2674.0 270.981201 4177.0 274.993439 11178.0 278.427887 2646.0 292.983795 24514.0 311.049744 3773.0 318.983215 3594.0 326.072479 4735.0 329.061035 19234.0 341.097321 23866.0 343.077423 3778.0 344.082916 29257.0 358.973114 50331.0 359.107269 1499475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112910 PEPMASS=362.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-2-(5-(2-furyl)(1,3,4-oxa diazol-2-ylthio))acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(N=C(O)CSc2nnc(-c3ccco3)o2)cc(=O)n(C)c1=O INCHI=InChI=1S/C14H13N5O5S/c1-18-9(6-11(21)19(2)14(18)22)15-10(20)7-25-13-17-16-12(24-13)8-4-3-5-23-8/h3-6H,7H2,1-2H3,(H,15,20) INCHIAUX=BNWYAOALHYWXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112910 SCANS=10476 57.975269 468157.0 60.552711 3205.0 61.49115 2617.0 68.887787 2628.0 89.238731 2476.0 102.659126 2797.0 112.940903 2747.0 117.982971 2737.0 118.683617 2802.0 135.020233 266922.0 166.99234 2089872.0 194.05687 21366.0 239.119522 2934.0 288.075592 4744.0 362.056885 271203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112911 PEPMASS=364.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-2-(5-(2-furyl)(1,3,4-oxa diazol-2-ylthio))acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(N=C(O)CSc2nnc(-c3ccco3)o2)cc(=O)n(C)c1=O INCHI=InChI=1S/C14H13N5O5S/c1-18-9(6-11(21)19(2)14(18)22)15-10(20)7-25-13-17-16-12(24-13)8-4-3-5-23-8/h3-6H,7H2,1-2H3,(H,15,20) INCHIAUX=BNWYAOALHYWXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112911 SCANS=10477 54.078381 2478.0 55.05088 2784.0 57.045189 3255.0 72.689774 3213.0 78.702248 2539.0 92.387299 3749.0 111.055161 70289.0 124.726334 3111.0 126.539551 3103.0 168.07663 120810.0 187.440674 3448.0 195.361359 4464.0 196.071503 7156074.0 364.07019 222735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112912 PEPMASS=386.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-2-(5-(2-furyl)(1,3,4-oxa diazol-2-ylthio))acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(N=C(O)CSc2nnc(-c3ccco3)o2)cc(=O)n(C)c1=O INCHI=InChI=1S/C14H13N5O5S/c1-18-9(6-11(21)19(2)14(18)22)15-10(20)7-25-13-17-16-12(24-13)8-4-3-5-23-8/h3-6H,7H2,1-2H3,(H,15,20) INCHIAUX=BNWYAOALHYWXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112912 SCANS=10478 61.799438 2346.0 92.386208 2739.0 112.590469 2582.0 136.22641 2927.0 178.058533 122170.0 185.415833 2976.0 186.033401 6515.0 190.988358 16465.0 196.071457 234019.0 200.047546 4682.0 200.066879 3072.0 217.046051 13905.0 218.053345 180496.0 226.749695 2651.0 228.043762 29705.0 230.983063 22758.0 250.02536 309005.0 313.912109 2660.0 339.883087 3095.0 386.052338 1527396.0 404.062195 11640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112913 PEPMASS=403.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C19H18N2O8/c1-9(2)27-19(24)15-14(11-5-3-4-6-12(11)21(25)26)17-16(29-18(15)20)13(23)7-10(8-22)28-17/h3-7,9,14,22H,8,20H2,1-2H3 INCHIAUX=PZSOXNOGNYAAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112913 SCANS=10479 54.156361 3099.0 55.018539 3547.0 57.033981 4799.0 67.018211 64395.0 69.891632 3188.0 83.012917 22802.0 85.028893 7433.0 92.049728 3477.0 97.028748 4805.0 101.023277 54473.0 104.272423 3198.0 106.702843 3570.0 116.049507 15977.0 117.057243 3468.0 118.06572 4452.0 120.044243 43441.0 126.019188 3755.0 128.049698 14213.0 130.02916 17869.0 130.065384 5244.0 131.060669 6308.0 132.044281 52815.0 132.053528 3234.0 133.053131 13222.0 133.416565 2872.0 134.060562 20904.0 135.055618 12628.0 136.0392 42142.0 138.021286 2963.0 141.018311 33190.0 141.045395 4481.0 142.028687 3667.0 142.05394 4642.0 142.065475 7076.0 143.035156 5440.0 143.060333 26110.0 144.04425 56485.0 145.07634 3328.0 145.989761 3082.0 146.023453 4360.0 146.060623 19541.0 147.055573 6380.0 148.039612 5792.0 154.06543 7820.0 155.060745 5689.0 156.04451 15720.0 157.040009 4178.0 158.046494 6787.0 158.060959 5208.0 159.029434 32099.0 159.054901 47062.0 160.039139 143178.0 160.075851 7030.0 161.034058 5433.0 161.047714 6579.0 161.07132 17280.0 162.055161 7095.0 163.050934 6626.0 169.039505 40573.0 169.075958 3835.0 170.008423 4025.0 170.060806 35017.0 171.055069 42439.0 172.038925 43449.0 174.054901 5580.0 175.050919 5274.0 176.035156 5878.0 177.04245 21129.0 177.065964 4259.0 178.049637 7780.0 178.684113 3331.0 179.06073 6074.0 182.059235 4524.0 185.034225 29035.0 186.055649 14552.0 187.049789 39913.0 188.035065 22139.0 189.067169 13615.0 190.049347 6136.0 191.045837 6476.0 197.033829 7712.0 197.070496 16104.0 198.055771 30582.0 199.048782 37988.0 200.035263 6008.0 200.05629 6314.0 201.066101 6597.0 202.052109 5554.0 203.044754 51170.0 204.0289 34723.0 205.059189 6597.0 208.062775 6566.0 210.05574 6579.0 210.39978 4309.0 212.03511 4371.0 213.068008 3771.0 214.049896 33100.0 215.043503 31159.0 216.029205 6551.0 216.067245 6616.0 217.060898 36293.0 225.027939 4823.0 225.068176 10353.0 226.0504 17078.0 227.043198 5291.0 228.06601 41655.0 230.056946 6473.0 231.039917 6071.0 232.061142 5776.0 233.056122 5253.0 235.05069 19192.0 236.057678 98330.0 236.08287 4403.0 238.049942 7864.0 241.062698 5631.0 242.044968 4902.0 243.039276 65696.0 243.07608 5501.0 244.024323 11881.0 244.060043 37219.0 246.077774 13667.0 252.053772 3684.0 253.06044 191325.0 254.044449 26038.0 255.052551 18908.0 256.059784 66575.0 257.068878 41607.0 258.039368 5197.0 260.054901 73760.0 261.05011 25307.0 264.052612 386718.0 268.049347 17064.0 268.082397 5994.0 269.055695 32871.0 270.038635 4712.0 271.071503 13828.0 272.054504 27910.0 273.060913 3745.0 274.070251 136810.0 274.103485 5355.0 280.047974 43198.0 281.055298 298524.0 282.064148 122776.0 283.045837 92068.0 283.326935 3521.0 284.055878 4644.0 285.049988 11550.0 289.057068 7069.0 297.050049 13176.0 298.058655 179552.0 299.066406 1142451.0 300.046051 62341.0 303.097656 6025.0 303.211334 4624.0 315.061951 19628.0 316.071136 44220.0 317.076294 83264.0 318.05954 22737.0 325.044617 172475.0 326.053741 23549.0 341.11319 17792.0 343.055573 278452.0 344.039734 59689.0 360.059601 26774.0 360.104004 5633.0 361.066162 144755.0 385.102661 242444.0 386.085022 6433.0 403.113007 1927584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112914 PEPMASS=385.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C19H18N2O8/c1-9(2)27-19(24)15-14(11-5-3-4-6-12(11)21(25)26)17-16(29-18(15)20)13(23)7-10(8-22)28-17/h3-7,9,14,22H,8,20H2,1-2H3 INCHIAUX=PZSOXNOGNYAAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112914 SCANS=10480 52.587299 2389.0 53.002811 3079.0 64.246681 2541.0 67.018349 17882.0 87.565567 2803.0 91.267418 3144.0 111.467743 2991.0 113.023483 11629.0 118.635567 3259.0 122.954224 2653.0 122.965622 2408.0 151.860596 2863.0 160.039963 2974.0 169.039383 37111.0 170.046997 2997.0 183.055481 4286.0 194.530533 2468.0 197.070892 2886.0 209.905991 3769.0 213.528732 2584.0 215.917007 2409.0 235.049362 3709.0 236.057846 47018.0 253.060425 157246.0 254.042999 4366.0 264.052582 109619.0 265.061066 4218.0 281.055298 89002.0 282.063171 416366.0 283.046204 3643.0 298.019073 5486.0 298.058075 225837.0 299.065948 819941.0 309.087128 16957.0 324.108673 46301.0 325.044067 31309.0 341.112061 5238.0 343.055511 41599.0 385.053802 6515.0 385.102081 142156.0 385.227875 3316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112915 PEPMASS=299.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethoxyphenyl)methylene]benzo[b]thiophen-3-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C=C2Sc3ccccc3C2=O)c1 INCHI=InChI=1S/C17H14O3S/c1-19-12-7-8-14(20-2)11(9-12)10-16-17(18)13-5-3-4-6-15(13)21-16/h3-10H,1-2H3/b16-10- INCHIAUX=KMVGJYZITLCUSP-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112915 SCANS=10481 82.389053 3868.0 84.959763 17133.0 101.003143 6604.0 123.024391 5802.0 136.196243 5165.0 170.054245 22945.0 171.209885 4393.0 192.910675 4402.0 197.974136 4614.0 200.062378 13844.0 213.070999 5271.0 220.909897 3741.0 226.041138 5515.0 227.049698 16602.0 228.057541 14185.0 241.066345 16796.0 255.044586 12763.0 256.052979 30177.0 266.99826 4162.0 269.059357 4368.0 272.049713 3754.0 276.154602 25493.0 278.503052 3589.0 283.037689 6881.0 284.047638 2549125.0 297.72995 28333.0 298.063599 7632.0 299.071136 15439670.0 300.415314 24492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112916 PEPMASS=402.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(Cl)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-4-6-12(19)7-5-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DJBGBKZMPSWJNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112916 SCANS=10482 54.00798 2664.0 69.033897 63698.0 82.397621 3001.0 91.074402 2690.0 92.374557 4446.0 138.010468 299133.0 138.994125 3591.0 145.052246 15392.0 146.056091 4806.0 156.019867 3568.0 191.306015 3094.0 197.049042 443597.0 206.036606 2898172.0 225.040237 4877.0 247.062363 13008.0 353.098083 2856.0 402.077545 1390515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112917 PEPMASS=424.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(Cl)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-4-6-12(19)7-5-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DJBGBKZMPSWJNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112917 SCANS=10483 54.61319 2317.0 82.389603 3785.0 93.787773 2559.0 96.775253 3128.0 104.275284 3286.0 113.124397 2903.0 121.353554 3199.0 131.386353 2717.0 131.674118 3014.0 136.201385 2712.0 138.010345 23635.0 157.956558 3133.0 190.448975 2776.0 206.036575 112319.0 218.022995 234492.0 219.030869 237861.0 260.428192 2863.0 424.059753 2649351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112918 PEPMASS=400.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(Cl)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-4-6-12(19)7-5-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DJBGBKZMPSWJNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112918 SCANS=10484 66.743156 2565.0 69.858963 2399.0 76.163963 2263.0 76.688507 2356.0 81.723022 2292.0 82.398491 2671.0 104.283371 2223.0 105.207367 2376.0 111.519997 2409.0 136.206512 2480.0 194.026703 126646.0 195.034653 44039.0 293.781281 2365.0 319.593475 2432.0 400.05838 68585.0 400.107513 19061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112919 PEPMASS=333.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-tr iazin-6-yl))amino]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CNc2nnc(O)nc2O)ccc1O INCHI=InChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+ INCHIAUX=AVLKQJXYLBZMPQ-PJQLUOCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112919 SCANS=10485 70.46244 2501.0 80.025177 3297.0 81.388763 2588.0 84.020058 11807.0 96.020309 4841.0 97.029007 2676.0 98.036034 111216.0 111.019493 2692.0 114.113663 2331.0 124.015411 5642.0 127.025879 11515.0 133.017044 94915.0 134.024643 53421.0 135.032578 10484.0 136.040253 11190.0 139.025986 36112.0 140.033875 3857.0 141.041367 13357.0 148.040237 10659.0 150.04361 4675.0 150.056183 14274.0 151.051849 3305.0 153.055725 4583.0 157.694931 2711.0 165.067322 3250.0 167.02121 90029.0 177.030289 9340.0 181.036728 18629.0 182.032715 9629.0 184.047943 20836.0 198.063766 15499.0 247.083878 9854.0 267.01709 2969.0 275.069946 3027.0 290.091522 56387.0 318.07254 2712.0 333.095642 785237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112920 PEPMASS=335.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-tr iazin-6-yl))amino]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CNc2nnc(O)nc2O)ccc1O INCHI=InChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+ INCHIAUX=AVLKQJXYLBZMPQ-PJQLUOCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112920 SCANS=10486 60.531021 2615.0 66.736862 2797.0 92.368988 3414.0 104.270554 2442.0 110.036278 3044.0 111.030769 2712.0 125.059799 14208.0 127.245483 2530.0 130.024567 3959.0 135.031479 14196.0 135.055252 11333.0 137.059692 11499.0 139.025024 103638.0 141.040649 345159.0 150.054886 187229.0 151.050003 12220.0 151.062805 3516.0 152.059265 9848.0 152.070511 254259.0 157.961884 3554.0 165.06572 22786.0 167.020081 34378.0 167.081451 1065658.0 169.036285 26397.0 179.08136 44744.0 183.062119 4577.0 184.046432 29583.0 185.374695 3163.0 189.297958 2512.0 207.076004 13393.0 335.109222 969107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112921 PEPMASS=357.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-tr iazin-6-yl))amino]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CNc2nnc(O)nc2O)ccc1O INCHI=InChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+ INCHIAUX=AVLKQJXYLBZMPQ-PJQLUOCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112921 SCANS=10487 50.441002 2518.0 50.98407 2103.0 62.696388 2102.0 71.592697 2269.0 82.401741 3076.0 87.099373 2377.0 92.381157 2943.0 97.015106 2528.0 126.056183 2159.0 136.264328 2298.0 150.869949 2130.0 211.459564 5025.0 357.091187 544713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112922 PEPMASS=667.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-tr iazin-6-yl))amino]acetamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CNc2nnc(O)nc2O)ccc1O INCHI=InChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+ INCHIAUX=AVLKQJXYLBZMPQ-PJQLUOCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112922 SCANS=10488 52.56263 2609.0 65.904671 2927.0 68.444107 3526.0 92.039223 3481.0 95.480148 2730.0 98.035652 28427.0 103.628616 2982.0 133.016602 20705.0 134.024841 5609.0 135.032135 2942.0 139.025772 3225.0 150.055908 2930.0 167.021164 19603.0 233.728043 3116.0 290.089996 12288.0 333.095398 370787.0 526.512451 3182.0 578.293701 3433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112923 PEPMASS=534.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(4-chloro-2-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc(Cl)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-21-9-8-17(27)14-22(21)30(33)34/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=XYTNHDBBAJXMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112923 SCANS=10489 66.755867 3258.0 92.392372 4676.0 101.174423 2867.0 107.204872 3381.0 118.669907 3040.0 189.965469 3061.0 209.031326 13728.0 252.582855 3398.0 280.895477 3172.0 343.542725 3727.0 534.139587 5330088.0 537.366943 4181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112924 PEPMASS=512.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(4-chloro-2-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc(Cl)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-21-9-8-17(27)14-22(21)30(33)34/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=XYTNHDBBAJXMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112924 SCANS=10490 51.345261 2285.0 70.743599 3344.0 109.355698 3666.0 153.020844 15825.0 177.058243 2539.0 179.036423 3493.0 181.430771 2612.0 185.010956 25010.0 210.090652 45468.0 213.039963 9301.0 224.070557 23482.0 236.071167 3324.0 238.085724 66335.0 296.909302 2705.0 312.121979 6119.0 356.143494 3532.0 360.088013 6463.0 365.162384 2705.0 401.087463 11059.0 436.104736 601113.0 454.114929 11488.0 512.150879 35612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112925 PEPMASS=510.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(4-chloro-2-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc(Cl)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-21-9-8-17(27)14-22(21)30(33)34/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=XYTNHDBBAJXMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112925 SCANS=10491 69.161682 2743.0 78.594383 2761.0 80.412178 2841.0 101.869591 2559.0 109.115128 2898.0 132.375092 2714.0 142.875351 2972.0 151.006622 3797.0 165.993149 20454.0 167.001358 11459.0 170.996292 6888.0 193.016693 20611.0 194.060516 39595.0 195.068298 31548.0 195.365616 3005.0 196.076538 5856.0 212.072678 2798.0 222.055573 28793.0 223.063263 4610.0 238.050919 33002.0 239.058075 22030.0 254.013992 3033.0 266.081787 25762.0 297.10022 793310.0 298.108093 195751.0 298.146576 3911.0 310.108856 14778.0 372.087372 5182.0 405.977783 3684.0 474.122772 4061.0 510.143585 909144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112926 PEPMASS=556.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(4-chloro-2-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc(Cl)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-21-9-8-17(27)14-22(21)30(33)34/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=XYTNHDBBAJXMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112926 SCANS=10492 50.496761 2515.0 52.633919 2255.0 64.147331 2444.0 65.345284 2658.0 66.758972 3169.0 81.359711 2578.0 85.232246 2776.0 104.30896 2890.0 111.095123 2546.0 122.423172 2979.0 132.088409 2915.0 160.338699 2744.0 210.050934 2794.0 214.864807 2682.0 222.055603 3476.0 235.561966 3037.0 279.895905 2560.0 297.09964 31869.0 298.10733 32730.0 404.840759 2823.0 436.603943 2652.0 510.061432 4899.0 510.142944 69091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112927 PEPMASS=813.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=oligomycin A CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C INCHI=InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 INCHIAUX=MNULEGDCPYONBU-WMBHJXFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112927 SCANS=10493 67.054466 5887.0 69.07029 71340.0 81.069931 13668.0 82.391747 5136.0 87.241508 4432.0 93.069443 17096.0 95.085693 57562.0 104.790947 4443.0 107.085136 11066.0 109.10125 49762.0 111.040787 5551.0 111.079681 5776.0 121.100563 6916.0 123.11673 5744.0 125.09539 4928.0 133.100937 5054.0 137.057144 4926.0 137.095596 29738.0 142.906372 4387.0 147.116974 4874.0 151.036133 7464.0 153.040802 6313.0 153.052246 104949.0 155.105637 17765.0 158.687912 5508.0 163.14621 3954.0 189.163086 8130.0 195.080353 7541.0 195.09935 162857.0 207.174728 30899.0 219.136627 4682.0 225.184082 7313.0 237.109344 64988.0 239.124115 24783.0 245.151016 182934.0 247.166656 55745.0 265.104401 336510.0 267.119324 9384.0 285.181122 8333.0 297.218079 25275.0 317.170227 6356.0 329.209045 7324.0 347.218475 27573.0 349.161469 19827.0 351.229706 9197.0 367.172485 578754.0 369.239563 249193.0 375.213745 102213.0 399.285034 5814.0 399.505432 5019.0 413.30426 8061.0 427.284973 44819.0 451.318848 26826.0 453.295624 21885.0 461.286072 10086.0 469.328583 1092498.0 471.305664 7623.0 497.361969 23578.0 499.30426 17815.0 541.348999 24702.0 553.384277 43305.0 556.853027 5256.0 569.383057 6688.0 571.401306 39773.0 581.383362 7141.0 589.333984 40917.0 597.376282 22046.0 599.392029 76216.0 641.398193 15215.0 683.449158 33539.0 711.442322 9949.0 795.495239 9442.0 813.512268 7422860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112928 PEPMASS=791.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=oligomycin A CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C INCHI=InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 INCHIAUX=MNULEGDCPYONBU-WMBHJXFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112928 SCANS=10494 55.054901 20272.0 57.03421 23682.0 57.070301 7652.0 57.7747 4216.0 67.054657 69932.0 69.033943 43797.0 69.070343 87591.0 71.049713 7224.0 71.085777 5151.0 79.054688 35123.0 81.070213 165329.0 82.172363 4318.0 83.049454 20508.0 83.085983 26313.0 85.02919 5715.0 85.06517 58033.0 91.054718 27889.0 93.070061 135281.0 93.076393 5382.0 95.049362 18012.0 95.085701 271592.0 97.028397 7179.0 97.06488 59374.0 97.101463 25165.0 99.044327 5904.0 99.080544 87943.0 99.087082 5870.0 105.069862 50395.0 107.085587 244790.0 109.064774 69044.0 109.10128 153994.0 111.044151 15913.0 111.080521 64142.0 113.0597 62247.0 113.09642 9199.0 117.070427 6400.0 119.085533 95086.0 121.064781 30669.0 121.101242 118880.0 123.08036 95762.0 123.116852 93075.0 125.060257 6644.0 125.096207 153139.0 127.07589 23039.0 127.111908 9517.0 131.070389 5070.0 131.085907 25344.0 133.101135 93356.0 135.080704 32489.0 135.116898 76503.0 136.19783 4015.0 137.096085 114058.0 137.132462 9631.0 137.791855 4170.0 139.076004 28354.0 139.111633 70197.0 141.055099 7226.0 141.090912 4380.0 143.085571 7818.0 143.107178 17253.0 145.101425 56562.0 147.116898 95504.0 149.060684 8397.0 149.095932 36941.0 149.132645 152325.0 149.14534 7687.0 151.075592 30392.0 151.11203 23705.0 151.149002 5536.0 153.091339 37424.0 153.127243 8095.0 155.085312 4443.0 155.107635 26528.0 157.101776 8443.0 159.116425 50292.0 161.096298 16003.0 161.132233 70229.0 161.143555 4574.0 163.111206 36493.0 163.147827 49946.0 165.127548 52876.0 167.070557 7466.0 167.106888 5303.0 167.142838 41171.0 171.101471 25479.0 171.11734 28779.0 173.096664 10263.0 173.132492 52561.0 175.111771 9543.0 175.148499 44789.0 177.090714 4352.0 177.12825 19961.0 177.163681 62219.0 179.106812 48967.0 179.143875 26925.0 181.122284 218518.0 181.159622 9752.0 183.116867 6492.0 183.137451 5867.0 185.081894 19351.0 185.133255 27365.0 185.151108 5030.0 187.148071 103071.0 189.128296 25338.0 189.163757 98434.0 191.106949 26767.0 191.144501 16118.0 191.180023 7291.0 193.121338 5775.0 193.158752 9086.0 197.117813 17215.0 197.152863 7809.0 199.133331 19870.0 199.150574 9710.0 201.125168 4383.0 201.164597 26574.0 203.144119 25448.0 203.180283 8039.0 205.158676 113080.0 207.174423 135190.0 207.194839 7143.0 209.116974 15739.0 211.149506 6066.0 213.164764 22262.0 215.18042 28286.0 217.124084 5721.0 217.160034 9714.0 217.194443 6982.0 219.175278 16896.0 221.154373 16348.0 223.169022 134162.0 225.115112 5981.0 225.16423 9848.0 225.185242 95091.0 227.180511 23931.0 229.196243 28456.0 231.138748 4973.0 231.175369 5783.0 233.189453 15326.0 241.196335 8223.0 245.18985 31435.0 247.170471 5891.0 247.206406 7123.0 249.185516 4406.0 253.197021 7593.0 255.211197 7257.0 257.192169 6546.0 257.225433 7338.0 263.129639 23456.0 263.200562 7196.0 265.145325 5089.0 271.206665 9408.0 273.150146 21010.0 273.222412 6032.0 275.238953 6037.0 289.216583 17560.0 291.159393 51326.0 293.229248 5961.0 295.242615 21502.0 297.221588 5576.0 299.20108 9625.0 299.234955 5169.0 301.253998 6278.0 307.227997 24757.0 309.16922 81496.0 311.237427 15687.0 313.253113 46401.0 317.21347 18539.0 325.238739 10323.0 327.180878 23699.0 329.247467 58952.0 331.263947 36316.0 335.221802 98097.0 335.264313 7763.0 367.301361 5879.0 369.280182 8562.0 371.293915 8041.0 385.267944 9651.0 385.318237 13511.0 393.316101 40494.0 403.284576 33274.0 403.330872 13210.0 411.325195 140223.0 411.381134 6702.0 421.2948 45206.0 429.336121 469409.0 431.313782 5448.0 436.354095 4689.0 447.346558 405754.0 455.281219 6814.0 477.297119 5154.0 495.311646 19844.0 495.38327 15842.0 513.321899 39349.0 513.397095 29021.0 517.220337 5162.0 523.377808 6012.0 531.33252 140422.0 531.40863 38776.0 541.38623 31982.0 549.34259 69081.0 549.420715 26005.0 559.400879 61975.0 567.355713 6127.0 571.357361 5762.0 577.411011 5728.0 589.374451 5697.0 591.43866 7193.0 609.453064 20822.0 627.46637 28628.0 639.423096 9487.0 645.475403 16380.0 655.418701 9410.0 663.486572 26416.0 673.432495 27614.0 675.447449 7318.0 719.485779 20457.0 737.49823 47978.0 755.509094 104319.0 773.520996 148811.0 791.529907 353493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112929 PEPMASS=835.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=oligomycin A CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C INCHI=InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 INCHIAUX=MNULEGDCPYONBU-WMBHJXFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112929 SCANS=10495 61.748711 3846.0 64.926697 2870.0 71.013344 25664.0 78.005539 3926.0 81.034332 15019.0 82.397163 3871.0 92.378693 4667.0 93.514442 3339.0 93.596733 4019.0 94.071068 3033.0 109.029533 14835.0 113.061043 23004.0 127.428818 3397.0 129.055649 7997.0 135.082245 3567.0 136.170807 2929.0 150.224228 3669.0 195.10318 5472.0 243.125092 11512.0 270.43811 4018.0 380.322876 3707.0 401.957367 3507.0 545.385071 6151.0 573.38092 93078.0 626.41626 4069.0 641.443176 3888.0 687.448914 4951.0 835.515503 4441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112930 PEPMASS=789.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=oligomycin A CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C INCHI=InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 INCHIAUX=MNULEGDCPYONBU-WMBHJXFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112930 SCANS=10496 56.846828 3316.0 57.034161 66581.0 59.01334 15807.0 65.317207 3193.0 68.997833 44324.0 71.01358 33028.0 71.049973 4736.0 73.029037 4961.0 81.034416 50053.0 82.397591 4046.0 85.029137 6969.0 92.375473 5380.0 99.045158 160472.0 101.060852 39204.0 109.029549 154339.0 111.044823 7567.0 113.060913 189154.0 121.065514 14592.0 129.055756 118917.0 135.081726 6930.0 141.055801 95859.0 157.123062 16035.0 177.091522 6821.0 185.082489 5150.0 195.102814 7279.0 243.123566 19047.0 335.140625 3699.0 364.286774 4009.0 463.342194 8354.0 505.354736 38009.0 527.375671 5170.0 533.348999 165132.0 545.385376 98526.0 573.380066 439596.0 585.422363 5559.0 635.415161 46688.0 641.442322 35922.0 669.44104 25248.0 675.452087 50178.0 687.446228 30593.0 703.434753 4800.0 789.517212 482427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112931 PEPMASS=454.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(4-methylpiperidyl)carbonyl]-2-oxohydroquino lyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(C(=O)c2cc(=O)n(CC(O)=Nc3ccc(F)c(Cl)c3)c3ccccc23)CC1 INCHI=InChI=1S/C24H23ClFN3O3/c1-15-8-10-28(11-9-15)24(32)18-13-23(31)29(21-5-3-2-4-17(18)21)14-22(30)27-16-6-7-20(26)19(25)12-16/h2-7,12-13,15H,8-11,14H2,1H3,(H,27,30) INCHIAUX=UEDFJLLHKQXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112931 SCANS=10497 69.764343 2758.0 92.380493 3844.0 92.548767 3325.0 112.985657 6726.0 128.050766 116033.0 142.06665 5547.0 144.002625 79911.0 144.046021 5253.0 156.045685 6556.0 156.118988 2470.0 157.053574 69247.0 157.976974 3077.0 158.024734 3844.0 172.040741 13282.0 184.04068 122460.0 185.047928 5740.0 199.272705 2589.0 239.155487 20545.0 240.142914 3346.0 241.133911 4529.0 251.120087 4363.0 253.134155 4997.0 255.150787 114220.0 269.130066 111662.0 283.145447 136094.0 285.124603 16970.0 309.124664 81737.0 454.134827 1594947.0 481.856506 3359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112932 PEPMASS=456.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(4-methylpiperidyl)carbonyl]-2-oxohydroquino lyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(C(=O)c2cc(=O)n(CC(O)=Nc3ccc(F)c(Cl)c3)c3ccccc23)CC1 INCHI=InChI=1S/C24H23ClFN3O3/c1-15-8-10-28(11-9-15)24(32)18-13-23(31)29(21-5-3-2-4-17(18)21)14-22(30)27-16-6-7-20(26)19(25)12-16/h2-7,12-13,15H,8-11,14H2,1H3,(H,27,30) INCHIAUX=UEDFJLLHKQXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112932 SCANS=10498 56.424782 2946.0 66.172653 2916.0 80.773911 3073.0 83.085808 3605.0 92.37352 3832.0 98.096527 13613.0 104.280029 3253.0 106.105492 3029.0 112.112106 81361.0 112.120163 5233.0 114.858887 3760.0 126.091537 54205.0 130.065094 3960.0 149.731262 3063.0 158.060074 22145.0 169.075241 12107.0 186.054855 91543.0 213.065948 16882.0 239.154617 33968.0 255.148575 31016.0 271.110138 5207.0 271.117981 4561.0 271.143799 203369.0 283.143829 1112144.0 311.138611 3340733.0 324.170837 41197.0 456.149841 17633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112933 PEPMASS=478.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(4-methylpiperidyl)carbonyl]-2-oxohydroquino lyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(C(=O)c2cc(=O)n(CC(O)=Nc3ccc(F)c(Cl)c3)c3ccccc23)CC1 INCHI=InChI=1S/C24H23ClFN3O3/c1-15-8-10-28(11-9-15)24(32)18-13-23(31)29(21-5-3-2-4-17(18)21)14-22(30)27-16-6-7-20(26)19(25)12-16/h2-7,12-13,15H,8-11,14H2,1H3,(H,27,30) INCHIAUX=UEDFJLLHKQXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112933 SCANS=10499 76.765549 2747.0 83.733307 2808.0 101.197479 3290.0 104.279846 3830.0 108.980309 3221.0 110.808571 2947.0 124.350159 3153.0 139.499069 3419.0 157.968384 2906.0 210.182022 5891.0 381.040894 57070.0 397.739624 3096.0 478.130066 4914086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112934 PEPMASS=500.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(4-methylpiperidyl)carbonyl]-2-oxohydroquino lyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(C(=O)c2cc(=O)n(CC(O)=Nc3ccc(F)c(Cl)c3)c3ccccc23)CC1 INCHI=InChI=1S/C24H23ClFN3O3/c1-15-8-10-28(11-9-15)24(32)18-13-23(31)29(21-5-3-2-4-17(18)21)14-22(30)27-16-6-7-20(26)19(25)12-16/h2-7,12-13,15H,8-11,14H2,1H3,(H,27,30) INCHIAUX=UEDFJLLHKQXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112934 SCANS=10500 54.21088 2537.0 60.130539 2684.0 92.383751 4154.0 95.824677 2860.0 124.281464 2500.0 136.217606 2790.0 190.467133 2322.0 192.71109 2375.0 194.966461 2595.0 207.918488 13636.0 220.650192 2584.0 289.466553 2533.0 310.717743 3025.0 431.393768 2998.0 454.134491 61830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112935 PEPMASS=442.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C20H16ClN5O3S/c1-29-15-8-7-12(21)9-14(15)24-16(27)10-30-20-25-17-18(22-11-23-19(17)28)26(20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=OHIZWTFQEFBXCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112935 SCANS=10501 59.197731 2885.0 62.456779 2547.0 85.809937 2896.0 106.515266 3036.0 128.020493 2939.0 136.19838 3623.0 145.886734 2962.0 148.725159 3401.0 156.116318 3052.0 166.951096 2677.0 198.066071 30670.0 199.073761 15288.0 216.022141 25310.0 230.037888 294360.0 239.557343 2846.0 243.00621 5964.0 243.032806 75562.0 248.047974 25631.0 257.048645 915091.0 285.043488 3216800.0 286.291656 3886.0 442.072174 288104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112936 PEPMASS=440.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C20H16ClN5O3S/c1-29-15-8-7-12(21)9-14(15)24-16(27)10-30-20-25-17-18(22-11-23-19(17)28)26(20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=OHIZWTFQEFBXCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112936 SCANS=10502 57.975471 4895.0 65.014099 12371.0 65.998138 11779.0 66.892418 2530.0 67.472961 2777.0 88.746986 2833.0 92.025208 21048.0 92.384933 3807.0 93.009148 4605.0 104.291969 3152.0 109.01123 3230.0 118.657562 3378.0 129.118744 2688.0 141.045853 192038.0 142.006287 18209.0 174.466629 2807.0 183.044556 3197.0 184.050888 5446.0 194.991379 3107.0 195.009079 25984.0 195.027374 3549.0 211.062592 538214.0 212.965485 13212.0 222.055069 3421.0 227.059143 4022.0 227.98912 87687.0 235.927048 5842.0 241.019897 18209.0 242.02681 249730.0 243.033844 66560.0 255.035507 11380.0 257.050232 442255.0 283.029205 12612.0 351.052856 59459.0 366.076233 456886.0 440.058899 723850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112937 PEPMASS=464.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C20H16ClN5O3S/c1-29-15-8-7-12(21)9-14(15)24-16(27)10-30-20-25-17-18(22-11-23-19(17)28)26(20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=OHIZWTFQEFBXCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112937 SCANS=10503 73.945068 3566.0 74.770203 2755.0 82.38887 3220.0 82.393761 3240.0 89.096832 2877.0 136.199142 4424.0 145.767838 3058.0 149.392761 3093.0 155.659714 3325.0 171.027084 23484.0 210.318481 3248.0 210.339066 4192.0 223.359009 3522.0 235.058319 26784.0 247.060486 4312.0 248.065811 4365.0 265.014709 62954.0 266.022339 72348.0 275.054108 5000.0 278.024567 4779.0 279.029297 25164.0 280.038544 97149.0 285.045349 3954.0 307.024963 41397.0 449.028717 21605.0 463.546387 54104.0 464.054718 5506697.0 466.660034 3696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112938 PEPMASS=263.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Brefeldin A, natural CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1 INCHI=InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12?,13-,14+,15+/m0/s1 INCHIAUX=KQNZDYYTLMIZCT-KFKPYADVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112938 SCANS=10504 50.08073 3251.0 55.01849 17722.0 55.054611 26368.0 57.03413 5058.0 57.070381 17330.0 58.885231 3156.0 65.039131 5437.0 67.054604 234802.0 69.03389 17009.0 69.070183 61996.0 71.0495 21927.0 71.086029 6124.0 71.780289 3149.0 73.028893 22192.0 74.524452 2985.0 78.538391 2831.0 79.054482 130381.0 81.033707 46667.0 81.070099 369416.0 82.37722 3930.0 83.01342 5077.0 83.049377 37744.0 83.085739 284604.0 85.028923 5144.0 85.064949 19140.0 85.101341 5174.0 91.054321 198134.0 93.033798 13380.0 93.069923 213544.0 93.076599 7286.0 95.049232 112588.0 95.078621 8199.0 95.085617 341925.0 97.028671 21355.0 97.064827 20124.0 97.101227 36608.0 99.007599 70007.0 99.080528 48608.0 101.023232 44337.0 103.054123 18342.0 105.069847 365729.0 107.049118 77170.0 107.085411 185743.0 109.028419 22913.0 109.064598 33115.0 109.101097 369668.0 111.043991 32343.0 111.08033 40900.0 113.059479 19139.0 113.09594 25040.0 115.053978 10699.0 117.069801 260500.0 119.049316 40528.0 119.08548 212839.0 121.064934 64650.0 121.091278 6354.0 121.101097 161455.0 122.998932 3280.0 123.043854 28881.0 123.080353 24021.0 123.116699 97115.0 125.060066 23314.0 125.095879 16386.0 127.03891 21762.0 128.062286 7382.0 128.290405 2893.0 129.069717 164653.0 131.049347 18069.0 131.085495 319256.0 133.064758 344066.0 133.101135 492448.0 134.108963 70670.0 135.043823 35933.0 135.08046 72601.0 135.116806 91901.0 137.059906 34435.0 137.096191 38841.0 137.132904 12378.0 139.039032 37419.0 139.07489 14710.0 139.111893 13099.0 141.054321 5218.0 141.06987 7409.0 142.07666 4030.0 143.085526 204671.0 145.064804 43050.0 145.101151 214415.0 147.044373 12209.0 147.08046 101050.0 147.116577 111704.0 149.059753 144818.0 149.096024 48868.0 149.132355 75634.0 151.075409 117484.0 151.111679 199178.0 153.054474 13467.0 153.068741 3110.0 153.090164 6108.0 155.084839 12511.0 157.065033 32564.0 157.101151 253968.0 159.080643 36351.0 159.116791 276228.0 160.124435 50783.0 161.059402 54785.0 161.095932 67190.0 161.132599 77398.0 163.075317 146535.0 163.111816 34517.0 163.148026 85408.0 165.054428 18412.0 165.090927 50639.0 167.070007 56810.0 167.085724 21253.0 167.142914 5205.0 169.101059 18398.0 171.065491 3965.0 171.080795 53999.0 171.116653 139733.0 173.095673 18287.0 173.132339 159944.0 175.075378 86873.0 175.11174 38630.0 175.147873 68193.0 177.090714 43955.0 177.127319 40177.0 179.069992 29694.0 179.106613 36815.0 181.085144 22156.0 181.101303 22255.0 183.116608 83651.0 185.096283 63987.0 185.13237 390946.0 187.110718 27131.0 187.148193 5016.0 189.090851 89813.0 189.127533 17627.0 189.163651 104196.0 191.106033 13058.0 193.085861 20149.0 197.132477 7156.0 199.11264 39400.0 199.148026 1117190.0 201.128296 26390.0 201.163574 65332.0 203.10704 65007.0 203.142715 73943.0 205.123215 6926.0 207.101456 7597.0 209.132278 114872.0 215.143982 4533.0 217.124863 32818.0 217.158554 542221.0 219.137848 52061.0 220.050278 5812.0 221.153366 7744.0 227.142883 470884.0 229.055862 4912.0 233.15329 3854.0 235.169189 34492.0 245.153336 1748211.0 263.163757 1662129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112939 PEPMASS=281.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Brefeldin A, natural CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1 INCHI=InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12?,13-,14+,15+/m0/s1 INCHIAUX=KQNZDYYTLMIZCT-KFKPYADVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112939 SCANS=10505 53.002651 16655.0 53.287731 2697.0 55.018349 11638.0 55.054668 29512.0 57.034061 12891.0 57.07029 20522.0 63.46666 3331.0 67.054604 157957.0 67.058678 5299.0 67.680153 2625.0 69.070236 63587.0 71.013237 4810.0 71.049477 13012.0 71.085777 12345.0 73.028717 41333.0 79.054581 58063.0 81.033737 31556.0 81.070122 290656.0 82.37648 3162.0 83.013329 3982.0 83.049294 14022.0 83.085762 59613.0 85.028526 5183.0 85.065117 5802.0 85.10128 35671.0 91.054199 49444.0 93.033539 4837.0 93.069939 94700.0 95.04924 35663.0 95.085571 190103.0 97.064537 6467.0 97.101189 19403.0 99.007668 155519.0 99.043793 3281.0 99.080437 228425.0 100.803909 2847.0 101.016228 5451.0 101.023354 110660.0 101.030907 5016.0 103.053917 10953.0 104.256447 2873.0 105.069817 90615.0 107.049011 15399.0 107.085503 67445.0 109.028374 27703.0 109.064743 13002.0 109.101257 48092.0 111.044189 22332.0 111.080551 16913.0 113.059578 16237.0 113.096024 75118.0 117.069832 64306.0 119.04879 16047.0 119.085548 76613.0 121.028427 12282.0 121.064796 26653.0 121.101067 50194.0 123.043907 13035.0 123.080147 6769.0 123.116577 33579.0 125.096008 12926.0 127.038483 22605.0 129.069763 47050.0 131.048965 12465.0 131.085434 75056.0 133.064743 110664.0 133.100998 55156.0 135.080322 45547.0 135.116623 29758.0 137.059631 29172.0 137.132248 22336.0 139.038864 120773.0 139.074738 21335.0 141.05455 23768.0 141.127747 3406.0 143.085495 45333.0 145.064835 16400.0 145.100967 42861.0 145.623917 3051.0 146.041702 3161.0 147.043854 17334.0 147.080322 53978.0 147.116592 31992.0 149.059708 63800.0 149.095734 20389.0 149.132843 36998.0 151.038467 6945.0 151.075073 64125.0 151.111771 4748.0 155.084717 3472.0 157.049393 22561.0 157.064789 17353.0 157.101105 52804.0 157.930695 3813.0 159.080307 20943.0 159.116608 44649.0 160.124161 3462.0 161.059464 30548.0 161.096222 28412.0 161.132751 42998.0 163.07518 34623.0 163.110611 3377.0 163.148041 118085.0 165.054413 37523.0 165.09082 23730.0 165.163467 15444.0 167.070328 51483.0 167.085312 5874.0 167.105804 3688.0 169.100708 3137.0 171.080124 19749.0 171.117081 22687.0 173.096375 5896.0 173.132416 37697.0 175.075378 42252.0 175.111877 15949.0 175.148026 29085.0 177.090378 19646.0 179.069977 31447.0 179.106369 13474.0 181.084808 4142.0 181.101105 6022.0 183.117126 16476.0 185.0802 21488.0 185.096344 16691.0 185.13237 126806.0 187.111206 3319.0 189.0914 28498.0 189.127075 6424.0 189.163864 62045.0 191.105576 5587.0 191.14238 5549.0 193.085587 12630.0 195.101105 14565.0 199.114288 5265.0 199.148056 214343.0 201.127151 12363.0 201.163925 12053.0 203.106781 16772.0 203.143082 17160.0 205.122147 5232.0 207.100052 4492.0 209.132919 30599.0 210.128906 3171.0 217.121536 6404.0 217.158524 182592.0 219.137787 16583.0 221.154373 6724.0 227.142746 101636.0 227.167114 4514.0 234.951218 43567.0 235.132339 3782.0 235.142578 3801.0 235.168655 44583.0 245.15332 478066.0 257.967255 71084.0 263.16391 351695.0 263.197357 5269.0 280.985046 6624.0 281.138336 19796.0 281.174438 372856.0 291.827881 3235.0 299.062195 5933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112940 PEPMASS=226.182 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=VITAMIN K1 CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ INCHIAUX=MBWXNTAXLNYFJB-LKUDQCMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112940 SCANS=10506 55.055038 137720.0 57.070541 59950.0 67.054962 803917.0 69.070511 290581.0 71.049721 42243.0 79.054901 405926.0 81.070503 2361128.0 82.405243 34924.0 83.049652 130517.0 83.086113 521680.0 85.065178 124202.0 86.060654 71573.0 91.054718 218309.0 93.070503 772982.0 95.086052 2076666.0 97.065437 326646.0 97.101471 213985.0 99.08078 80459.0 100.076332 54060.0 105.070312 201082.0 107.077957 51282.0 107.085922 1315079.0 109.065109 81511.0 109.101646 379468.0 111.08062 330913.0 114.091652 52650.0 114.728249 29699.0 117.070107 148277.0 119.085716 140391.0 121.101479 540943.0 123.080528 34867.0 124.111969 49270.0 125.096313 136218.0 127.075539 136806.0 131.085815 833624.0 133.100662 114380.0 135.080536 78386.0 135.116943 187891.0 136.510071 33670.0 145.100677 71312.0 147.117142 428679.0 149.096619 35569.0 149.132706 545404.0 153.090912 40860.0 163.147995 1110969.0 173.132492 2702575.0 180.174469 286489.0 181.158127 132315.0 191.142929 978608.0 198.184357 115140.0 208.169861 347494.0 209.153717 1249490.0 212.403 48277.0 226.179993 2265958.0 227.163727 155231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112941 PEPMASS=473.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=VITAMIN K1 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ INCHIAUX=MBWXNTAXLNYFJB-LKUDQCMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112941 SCANS=10507 64.977737 11559.0 91.656853 3113.0 92.368233 3104.0 101.492798 2616.0 102.669296 2992.0 122.523781 2991.0 199.279953 3442.0 200.242371 3402.0 200.952682 6683.0 244.414291 3186.0 336.929169 6320.0 356.341125 2965.0 473.344696 3031633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112942 PEPMASS=404.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquino lyl]acetamide CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-2-9-24-23(29)17-13-22(28)26(18-6-4-3-5-16(17)18)14-21(27)25-15-7-8-19-20(12-15)31-11-10-30-19/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FYBFAXXUDIPASL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112942 SCANS=10508 61.829762 2048.0 91.944527 2314.0 95.572289 2445.0 104.265869 3013.0 124.302818 2184.0 124.346718 2382.0 155.586029 2358.0 185.361816 3036.0 204.381424 2197.0 210.271713 2675.0 266.497223 2614.0 271.413757 2398.0 348.240936 2644.0 404.157379 507954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112943 PEPMASS=466.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquino lyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-2-9-24-23(29)17-13-22(28)26(18-6-4-3-5-16(17)18)14-21(27)25-15-7-8-19-20(12-15)31-11-10-30-19/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FYBFAXXUDIPASL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112943 SCANS=10509 68.899071 2462.0 70.500214 2328.0 73.956413 2286.0 104.291061 2585.0 109.39518 2795.0 122.024513 3872.0 128.050323 3997.0 130.066406 22858.0 144.045471 35785.0 147.032578 5539.0 150.056641 33809.0 156.069748 3771.0 158.048355 16470.0 158.061401 23405.0 160.041183 12632.0 176.034973 3140.0 176.071823 15411.0 190.051529 14834.0 191.564636 3908.0 197.108627 3612.0 199.124146 89297.0 201.103683 15571.0 202.052032 10476.0 209.889313 6369.0 213.104065 62375.0 215.119171 12847.0 220.654083 2809.0 229.098282 40953.0 231.116318 3029.0 243.114838 21225.0 245.094086 13424.0 269.093842 23748.0 275.104553 21505.0 309.088989 16433.0 331.498413 2833.0 335.104218 120367.0 372.402252 3008.0 379.458221 3006.0 420.157135 1119691.0 466.165924 23903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112944 PEPMASS=420.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquino lyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-2-9-24-23(29)17-13-22(28)26(18-6-4-3-5-16(17)18)14-21(27)25-15-7-8-19-20(12-15)31-11-10-30-19/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FYBFAXXUDIPASL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112944 SCANS=10510 59.01329 16526.0 92.050362 24160.0 92.386009 4628.0 100.07663 18048.0 104.299133 3711.0 116.050552 47446.0 118.029739 4695.0 118.665283 3413.0 121.02887 3732.0 122.024811 54810.0 123.032883 4805.0 124.040337 23474.0 128.050537 219101.0 130.066177 297112.0 131.037491 6074.0 132.045486 34739.0 142.066559 22061.0 143.061188 7644.0 144.045471 433255.0 144.08197 16475.0 146.025146 41266.0 147.03241 80429.0 147.044937 6863.0 149.011703 30259.0 150.019485 6635.0 150.056076 302544.0 156.045639 5999.0 156.069336 70611.0 157.077179 31055.0 158.048264 197888.0 158.061295 283510.0 160.040466 354686.0 164.035263 25898.0 169.077835 4438.0 172.040512 35559.0 174.056259 23460.0 176.035583 44859.0 176.071884 183912.0 183.092407 8005.0 184.04007 54744.0 190.051163 110534.0 197.108627 78387.0 199.124237 803124.0 201.103531 382437.0 202.051117 110779.0 213.103516 520614.0 213.137787 5636.0 215.1194 92274.0 225.104156 18833.0 227.083618 4842.0 228.090439 7707.0 229.098328 593917.0 231.113861 34580.0 243.114029 289979.0 245.09343 370843.0 269.093597 309093.0 275.104126 400211.0 287.104584 23905.0 290.261688 3730.0 293.094513 4468.0 309.088379 98650.0 335.104218 1925793.0 392.124023 7333.0 420.157104 5241334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112945 PEPMASS=444.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquino lyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-2-9-24-23(29)17-13-22(28)26(18-6-4-3-5-16(17)18)14-21(27)25-15-7-8-19-20(12-15)31-11-10-30-19/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FYBFAXXUDIPASL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112945 SCANS=10511 82.379677 3682.0 84.447777 3019.0 92.360832 2900.0 131.719528 3050.0 204.657806 2688.0 243.111481 5082.0 365.896149 2896.0 404.162262 3868.0 426.143463 23567.0 436.85321 3040.0 441.737061 3077.0 444.152405 3467180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112946 PEPMASS=579.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Prunin 3""-p-coumarate, 5,7,4'-Trihydroxyflavanone 7-O-glucoside-3""-p-coumarate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)OC1C(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)OC(CO)C(O)C1O INCHI=InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)10-3-15-1-6-17(32)7-2-15)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/b10-3+/t22-,24?,27?,28?,29?,30?/m0/s1 INCHIAUX=GWQICLAGXZQERP-RXFOXACESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112946 SCANS=10512 52.957878 3764.0 62.429749 4117.0 62.706001 4202.0 63.02346 17595.0 65.002838 63508.0 71.01355 7480.0 71.5149 4271.0 77.93763 4254.0 83.013763 52613.0 91.718697 5068.0 93.028168 7670.0 93.034523 189145.0 97.029716 10087.0 100.019318 5417.0 101.024498 16757.0 104.296043 5392.0 107.005959 9330.0 107.01384 218836.0 113.024559 6046.0 117.034622 181722.0 119.050217 1136622.0 121.029572 28898.0 125.024467 177116.0 131.014084 8073.0 135.009552 5153.0 135.045197 7016.0 137.023819 7757.0 143.049698 10339.0 145.029495 3035241.0 149.024139 23426.0 151.003662 2659654.0 159.045181 6689.0 161.024185 6161.0 161.060806 32569.0 163.040024 858752.0 164.01181 7942.0 165.019119 119588.0 169.013748 38500.0 175.003708 198465.0 177.019318 209654.0 179.034637 24525.0 185.060898 20451.0 185.412766 4903.0 187.040054 244962.0 189.019913 19736.0 191.036163 10155.0 193.014221 67065.0 203.035492 5691.0 203.070892 7225.0 205.01416 29206.0 207.029083 5859.0 215.073044 6077.0 217.013138 53360.0 217.051025 5951.0 219.030014 17255.0 227.071548 108779.0 229.050568 25053.0 247.060974 8413.0 265.071716 27185.0 270.052429 6379.0 271.061371 8122282.0 272.064514 9221.0 277.034973 9296.0 283.063873 5644.0 285.075867 20539.0 289.072479 27121.0 295.062317 245879.0 307.082306 3305314.0 308.084381 4689.0 311.057556 6047.0 313.071777 123601.0 325.076141 13773.0 327.240509 4483.0 337.072021 61309.0 339.410309 5420.0 343.080444 6087.0 355.081757 26429.0 397.087799 38094.0 415.103424 388124.0 417.098846 101610.0 433.113464 137314.0 454.801422 5348.0 459.091156 66901.0 485.107758 20041.0 487.142212 5441.0 561.141418 6664.0 579.151428 8366212.0 580.158569 36088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112947 PEPMASS=603.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Prunin 3""-p-coumarate, 5,7,4'-Trihydroxyflavanone 7-O-glucoside-3""-p-coumarate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)OC1C(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)OC(CO)C(O)C1O INCHI=InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)10-3-15-1-6-17(32)7-2-15)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/b10-3+/t22-,24?,27?,28?,29?,30?/m0/s1 INCHIAUX=GWQICLAGXZQERP-RXFOXACESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112947 SCANS=10513 62.240398 3066.0 66.738159 3357.0 72.660316 3030.0 74.174072 2857.0 79.840439 2792.0 82.033333 2799.0 97.512657 3178.0 104.280418 5084.0 118.64711 4001.0 129.341721 3664.0 147.044022 13140.0 155.292953 3157.0 167.031036 7846.0 237.353729 3549.0 295.058594 24467.0 320.659637 3409.0 331.078491 68539.0 426.793182 3293.0 463.300873 3583.0 483.089722 21149.0 603.146545 4065623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112948 PEPMASS=581.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Prunin 3""-p-coumarate, 5,7,4'-Trihydroxyflavanone 7-O-glucoside-3""-p-coumarate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)OC1C(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)OC(CO)C(O)C1O INCHI=InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)10-3-15-1-6-17(32)7-2-15)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/b10-3+/t22-,24?,27?,28?,29?,30?/m0/s1 INCHIAUX=GWQICLAGXZQERP-RXFOXACESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112948 SCANS=10514 59.023701 2667.0 62.90094 2764.0 67.443581 2903.0 81.033623 3237.0 86.464684 2634.0 90.696022 3089.0 91.053864 4060.0 94.184982 2642.0 95.269943 2529.0 99.835541 2825.0 116.558197 3070.0 117.27224 2763.0 119.048653 17849.0 132.407288 3036.0 147.043961 480770.0 151.689301 2523.0 153.017944 34670.0 165.053909 25726.0 171.028229 11034.0 195.029083 23382.0 259.089142 2866.0 261.038177 3343.0 273.075104 70608.0 291.085876 14516.0 297.073822 3598.0 308.739532 3238.0 309.096497 34494.0 315.08548 38800.0 339.086151 4452.0 381.095215 14526.0 563.151794 17334.0 581.163513 18174.0 581.268555 5833.0 584.83783 3190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112949 PEPMASS=425.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0< 8,13>]tetracosan-10-ol CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC54C)C2C1OC3 INCHI=InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3 INCHIAUX=BZNIIOGSANMIET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112949 SCANS=10515 54.794651 2859.0 54.933048 2790.0 55.054642 5327.0 57.070332 13588.0 66.743896 3269.0 67.054642 23676.0 68.333107 3030.0 69.070297 33230.0 72.025291 2536.0 79.054359 6320.0 81.070198 115145.0 83.085739 20243.0 91.054413 6777.0 93.070213 35976.0 95.085663 253464.0 97.101273 22858.0 105.069931 27611.0 107.085503 81011.0 107.308983 2882.0 109.101212 171317.0 111.080383 6227.0 111.116432 11722.0 119.085426 46901.0 121.101173 90249.0 123.116814 114681.0 125.096283 11354.0 125.132896 3701.0 131.085327 3844.0 133.101395 44284.0 135.116806 64923.0 137.132538 146582.0 138.293762 2782.0 145.101166 13064.0 147.116898 45768.0 149.132614 86136.0 151.148254 11524.0 159.116623 17500.0 161.132477 60051.0 161.534256 2645.0 163.148041 72771.0 165.164658 3621.0 172.512939 3164.0 173.132324 21132.0 175.148361 51826.0 177.163589 96741.0 179.179428 40470.0 187.14769 24597.0 189.1633 49941.0 191.179321 294195.0 193.158966 3858.0 193.195282 5707.0 199.149612 3118.0 201.164368 25794.0 203.179382 94395.0 205.194855 49105.0 207.174438 11485.0 213.163101 5164.0 215.180481 34733.0 217.195007 220401.0 219.174957 3551.0 219.210602 11686.0 221.190262 21326.0 227.179337 17211.0 229.195068 68558.0 231.211334 23691.0 233.189667 29806.0 235.205383 85306.0 241.194565 3228.0 243.210281 5265.0 245.189987 45731.0 245.226501 23088.0 247.205658 88695.0 255.210571 4138.0 257.225922 13995.0 259.241791 6036.0 269.226471 6029.0 271.242645 6525.0 273.222198 3894.0 275.235504 27593.0 283.240875 11859.0 287.237701 5354.0 296.608521 3404.0 301.251556 13638.0 395.367279 11772.0 397.383057 27113.0 407.311737 5750.0 407.367065 92686.0 425.243469 20829.0 425.377502 1073953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112950 PEPMASS=443.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0< 8,13>]tetracosan-10-ol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC54C)C2C1OC3 INCHI=InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3 INCHIAUX=BZNIIOGSANMIET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112950 SCANS=10516 55.054722 6460.0 58.811169 2681.0 67.054626 14595.0 69.070473 20605.0 79.05442 7120.0 81.070183 69240.0 83.08567 17872.0 90.976677 4851.0 91.054352 3650.0 92.383217 4141.0 93.070099 32099.0 95.085678 195432.0 97.101044 16262.0 105.069794 32347.0 107.08548 93209.0 109.092979 6308.0 109.101227 142463.0 111.080879 5777.0 111.116859 6976.0 112.578987 2890.0 118.662109 4043.0 119.085472 45817.0 121.101227 105452.0 123.116829 69589.0 125.096046 15157.0 129.987213 3894.0 133.101303 38960.0 135.116699 88811.0 137.132446 24695.0 139.111618 4629.0 145.101242 4719.0 147.116592 58337.0 149.132309 75469.0 151.147705 3496.0 153.127365 3709.0 156.498535 3015.0 159.116837 18096.0 161.132324 59015.0 163.147949 130138.0 165.127136 11018.0 165.163742 5183.0 173.132507 15537.0 175.147903 45730.0 177.127151 3522.0 177.163666 105947.0 179.143066 25705.0 179.178879 5394.0 187.147888 38834.0 189.163696 69973.0 191.179337 335309.0 193.159531 4630.0 193.194031 3946.0 201.163773 30245.0 203.179367 141070.0 205.194931 51337.0 207.17424 28536.0 209.189758 4013.0 215.179367 27423.0 217.194962 233055.0 219.174515 4011.0 219.211502 13280.0 221.190308 76301.0 229.195053 12602.0 231.211609 26134.0 233.189651 28543.0 235.20546 158628.0 243.209305 5984.0 245.226303 19873.0 247.205765 6452.0 247.24202 4109.0 257.229126 3547.0 259.23996 3893.0 261.221771 7261.0 263.236206 6955.0 266.788147 2922.0 277.250214 4887.0 285.256836 3544.0 297.257568 3474.0 329.283478 3671.0 395.366852 89375.0 397.382751 6504.0 407.366486 46938.0 413.377319 164045.0 425.37738 410612.0 443.199768 14017.0 443.251617 7843.0 443.388031 379673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112951 PEPMASS=440.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21ClFN3O3/c24-18-12-15(8-9-19(18)25)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=SHJQWXKEJJJSGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112951 SCANS=10517 66.754372 2778.0 82.412292 2795.0 93.317642 3082.0 118.06636 2780.0 128.050568 327835.0 142.06636 6375.0 144.002075 176086.0 144.045395 16628.0 146.061218 7194.0 153.592682 2878.0 156.045639 24213.0 157.053284 168989.0 158.02507 16988.0 169.981247 4866.0 172.040436 39304.0 174.055893 16483.0 176.034653 5766.0 184.040237 329242.0 185.047806 35018.0 202.050858 5681.0 225.139801 39854.0 226.123459 13121.0 227.119064 36715.0 235.926453 20224.0 237.103729 15147.0 239.119446 4115.0 241.134674 193422.0 243.113266 11355.0 255.113968 315225.0 269.129517 231322.0 271.109222 56826.0 295.108795 232926.0 303.914001 3025.0 382.113983 3714.0 440.118896 3153557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112952 PEPMASS=442.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21ClFN3O3/c24-18-12-15(8-9-19(18)25)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=SHJQWXKEJJJSGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112952 SCANS=10518 60.5298 2938.0 68.44722 3133.0 69.070053 17405.0 81.030006 3291.0 82.065109 3434.0 84.080887 16332.0 92.381813 3487.0 98.089752 6465.0 98.096458 117904.0 100.106194 3024.0 103.691948 2722.0 110.811378 3336.0 112.075668 73578.0 121.02681 3284.0 130.065292 5647.0 156.587601 3823.0 158.059906 14432.0 169.075714 13043.0 186.054901 114783.0 186.072784 6100.0 213.065277 17141.0 225.137833 69494.0 241.132843 33645.0 254.188095 3469.0 257.128113 305354.0 269.128021 1702591.0 277.472595 3304.0 297.122925 5447075.0 310.154053 50309.0 442.130768 14198.0 458.652893 3572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112953 PEPMASS=464.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21ClFN3O3/c24-18-12-15(8-9-19(18)25)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=SHJQWXKEJJJSGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112953 SCANS=10519 59.061241 3375.0 67.911057 3192.0 90.926086 2829.0 104.288963 3988.0 107.005173 2600.0 136.216293 3343.0 136.709274 2747.0 138.010773 5659.0 149.020859 3070.0 160.800797 3015.0 206.036835 102918.0 208.072159 10992.0 259.143311 12841.0 298.003387 3892.0 381.03952 21384.0 387.508301 3272.0 464.114349 4171028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112954 PEPMASS=486.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21ClFN3O3/c24-18-12-15(8-9-19(18)25)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=SHJQWXKEJJJSGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112954 SCANS=10520 61.504589 2226.0 65.088623 2189.0 73.96019 2798.0 73.964577 3309.0 79.524521 2390.0 87.89711 2430.0 92.388168 2924.0 104.301941 3637.0 118.6688 2937.0 128.050613 3272.0 187.782669 2284.0 209.265213 2661.0 223.229965 2785.0 245.652557 2619.0 295.105469 2995.0 440.119354 71618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112955 PEPMASS=246.936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-bromo-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1nc(O)nc(O)c1Br INCHI=InChI=1S/C6H5BrN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12) INCHIAUX=UJCPEPQYSPRWGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112955 SCANS=10521 52.108601 2205.0 53.488838 2243.0 55.166611 2320.0 62.557411 1944.0 66.751511 3119.0 78.918617 56192.0 92.389557 3022.0 109.147141 2331.0 109.372932 2172.0 116.928497 84213.0 118.913834 14715.0 145.822174 2436.0 172.885162 8239.0 178.948669 5318.0 181.554535 2653.0 189.913788 8679.0 200.881134 48692.0 202.946198 24955.0 218.786957 2506.0 246.936035 1551274.0 265.65686 2424.0 475.914703 2650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112956 PEPMASS=248.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-bromo-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1nc(O)nc(O)c1Br INCHI=InChI=1S/C6H5BrN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12) INCHIAUX=UJCPEPQYSPRWGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112956 SCANS=10522 53.348179 2143.0 55.60144 2453.0 57.7281 1948.0 57.833389 2133.0 65.59584 2037.0 81.133118 2182.0 90.234772 1959.0 105.414223 2711.0 113.763481 2456.0 145.923782 34340.0 163.825104 2779.0 163.934143 26780.0 188.929367 107478.0 216.924103 2940.0 234.934799 649478.0 248.950531 605168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112957 PEPMASS=280.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1 INCHIAUX=CNBUSIJNWNXLQQ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112957 SCANS=10523 53.833019 2963.0 55.08614 2808.0 67.988853 2579.0 72.648407 2601.0 84.19944 2512.0 85.554047 2568.0 92.385262 3155.0 103.454102 2813.0 104.297943 2746.0 107.050163 104754.0 119.050194 434336.0 133.473267 3068.0 134.060699 2952.0 134.822113 2454.0 162.055725 3225.0 163.040192 702099.0 206.045959 2809382.0 212.504974 3729.0 218.587906 2681.0 279.855377 11374.0 293.227875 2970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112958 PEPMASS=561.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1 INCHIAUX=CNBUSIJNWNXLQQ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112958 SCANS=10524 91.140266 3043.0 104.310722 4080.0 107.050056 18680.0 119.050087 69246.0 163.040237 157925.0 206.045975 751048.0 207.810654 15672.0 219.349152 3083.0 280.118988 337842.0 295.741821 2572.0 303.253754 3144.0 493.027924 11131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112959 PEPMASS=304.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1 INCHIAUX=CNBUSIJNWNXLQQ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112959 SCANS=10525 59.838051 2158.0 63.56929 2521.0 66.610184 2319.0 67.398079 2250.0 73.957024 2643.0 113.100166 2592.0 118.652969 2390.0 136.541428 2314.0 138.763199 2441.0 204.063217 531454.0 208.882492 3241.0 213.211716 3437.0 248.052933 649923.0 280.867401 20850.0 304.115509 151032.0 329.601349 2808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112960 PEPMASS=481.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ZINC2566164 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25+/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-YFJHUXEUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112960 SCANS=10526 92.389793 3728.0 111.563667 2568.0 125.024269 105241.0 149.023758 3063.0 151.003311 20564.0 152.011337 18657.0 153.019928 3319.0 157.989868 2842.0 166.063766 2850.0 178.99855 34179.0 179.071426 3140.0 191.036255 3483.0 210.533432 2776.0 215.035843 4707.0 229.049423 3827.0 255.029953 3836.0 257.04538 4646.0 273.040588 14222.0 273.951569 3118.0 283.023987 4565.0 301.034973 74077.0 302.041748 3084.0 362.059265 3455.0 435.109924 3197.0 451.100739 6215.0 453.118164 35831.0 463.104279 17263.0 481.113861 469361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112961 PEPMASS=483.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ZINC2566164 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25+/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-YFJHUXEUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112961 SCANS=10527 53.894299 2601.0 54.78281 2670.0 60.701328 3155.0 73.953491 3666.0 103.054123 4657.0 111.043861 4338.0 119.049477 12587.0 121.027939 4368.0 123.043747 6964.0 124.052193 6894.0 127.038963 6785.0 130.041351 4419.0 131.037827 5322.0 131.049042 143513.0 132.358414 2790.0 133.028305 20926.0 133.064941 3357.0 135.04361 14681.0 137.059601 103909.0 139.038971 13834.0 147.043854 56254.0 149.023087 71775.0 149.059265 27054.0 150.067734 18372.0 151.07547 6524.0 152.082657 3036.0 153.018066 342527.0 159.043625 5628.0 161.05957 30138.0 162.067322 92751.0 163.075119 306100.0 165.054276 11958.0 167.033951 45031.0 171.0289 5139.0 177.017746 4039.0 177.05452 28979.0 178.061646 2745.0 179.069839 24649.0 180.078003 28045.0 195.028549 147904.0 201.054138 5130.0 203.034134 14243.0 213.054459 15843.0 223.072906 3795.0 227.03363 4914.0 229.049194 34119.0 239.034103 3016.0 239.070328 14335.0 241.049591 23030.0 242.056473 4730.0 251.070786 26144.0 253.085419 3683.0 255.064636 13279.0 257.043762 50256.0 269.080353 14177.0 270.087311 4008.0 271.066284 4168.0 271.095123 27687.0 281.079468 3780.0 283.059418 29867.0 283.0961 29687.0 285.041931 8952.0 285.07428 3121.0 295.060272 9379.0 295.094452 3087.0 301.10611 49404.0 309.073578 5768.0 311.054077 76452.0 311.091949 4433.0 313.070496 5056.0 315.049225 4992.0 323.055786 3750.0 329.064667 58138.0 339.086304 3950.0 341.0672 13049.0 351.08728 3918.0 359.078522 12996.0 363.083008 4397.0 379.115967 21053.0 387.085968 13565.0 391.115936 6712.0 407.109955 26806.0 409.128723 3645.0 415.077118 5280.0 417.09668 4642.0 419.111572 57940.0 419.75174 3509.0 429.097534 4245.0 433.090393 50768.0 433.37085 3275.0 435.106537 131020.0 435.174164 5132.0 437.121643 83974.0 438.658844 3415.0 447.106903 63093.0 453.11673 29950.0 465.117279 303686.0 475.72702 2827.0 483.127716 223175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112962 PEPMASS=963.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ZINC2566164 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25+/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-YFJHUXEUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112962 SCANS=10528 90.067703 4413.0 103.402649 4262.0 125.024147 95166.0 151.003601 19543.0 152.011398 18888.0 158.00029 4647.0 178.998703 27598.0 179.07074 5570.0 179.720093 4360.0 180.011078 4067.0 257.044495 5206.0 273.040161 8333.0 298.090851 4571.0 301.035645 61361.0 302.044189 4457.0 303.855194 4069.0 380.89624 4161.0 453.120056 16739.0 463.104828 7710.0 481.114166 746386.0 963.242432 5437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112963 PEPMASS=468.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g ]indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClNO5/c1-16-14-18(27)8-9-23(16)32-11-10-28-17(2)24(26(30)33-13-12-31-3)21-15-22(29)19-6-4-5-7-20(19)25(21)28/h4-9,14-15,29H,10-13H2,1-3H3 INCHIAUX=XPZKYCLNLCWMRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112963 SCANS=10529 72.896606 3288.0 81.069809 12697.0 83.085533 5500.0 84.080528 15120.0 85.064598 19506.0 87.19194 3755.0 102.091217 65683.0 118.66301 3085.0 123.116287 15915.0 155.086304 3572.0 169.04068 22373.0 223.062668 66953.0 223.098846 14975.0 224.069214 22057.0 236.069702 49266.0 244.713531 3263.0 250.085693 312157.0 251.093475 43710.0 254.2155 3414.0 311.293243 172109.0 328.319794 20832.0 368.351685 241379.0 392.103882 3157427.0 394.100952 11441.0 436.129883 6115.0 468.154083 126674.0 468.440216 1592572.0 562.840576 3387.0 695.841675 3519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112964 PEPMASS=490.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g ]indole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClNO5/c1-16-14-18(27)8-9-23(16)32-11-10-28-17(2)24(26(30)33-13-12-31-3)21-15-22(29)19-6-4-5-7-20(19)25(21)28/h4-9,14-15,29H,10-13H2,1-3H3 INCHIAUX=XPZKYCLNLCWMRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112964 SCANS=10530 68.450172 3187.0 73.965752 3564.0 82.412376 4147.0 92.392639 3295.0 118.673492 3396.0 166.4814 2970.0 210.309677 5833.0 275.115234 3287.0 394.099487 4094.0 402.340607 3542.0 432.099396 5374.0 490.138123 4369995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112965 PEPMASS=466.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g ]indole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClNO5/c1-16-14-18(27)8-9-23(16)32-11-10-28-17(2)24(26(30)33-13-12-31-3)21-15-22(29)19-6-4-5-7-20(19)25(21)28/h4-9,14-15,29H,10-13H2,1-3H3 INCHIAUX=XPZKYCLNLCWMRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112965 SCANS=10531 55.125 2816.0 58.164631 2384.0 68.290787 2716.0 73.972054 2651.0 82.418777 3252.0 92.399467 2640.0 118.687279 2464.0 126.273819 2546.0 136.245422 3419.0 141.01149 98742.0 144.401047 2639.0 158.010574 2710.0 194.061523 36760.0 195.06897 25949.0 221.047699 4152.0 222.056396 3278.0 223.064438 11917.0 238.051086 48919.0 239.058777 24546.0 266.082397 26677.0 296.091217 3220.0 297.100525 966303.0 298.108307 5880.0 324.126312 30077.0 451.121887 3774.0 466.142609 980631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112966 PEPMASS=933.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g ]indole-3-carboxylate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClNO5/c1-16-14-18(27)8-9-23(16)32-11-10-28-17(2)24(26(30)33-13-12-31-3)21-15-22(29)19-6-4-5-7-20(19)25(21)28/h4-9,14-15,29H,10-13H2,1-3H3 INCHIAUX=XPZKYCLNLCWMRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112966 SCANS=10532 68.849312 4008.0 82.4254 5513.0 85.806396 3718.0 92.409111 4127.0 104.322227 4575.0 112.986122 5481.0 136.252563 5166.0 141.011292 51895.0 184.391922 3957.0 194.060867 5465.0 208.17601 9654.0 208.197418 11241.0 238.051514 7044.0 239.057434 7268.0 266.082336 6340.0 297.100403 550523.0 303.229492 6640.0 324.124847 6813.0 466.142426 1049443.0 889.005798 4937.0 892.650085 4625.0 933.273071 4648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112967 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-8-phenyl-5,6,7,10a-tetrahydroimidazolidino[5,1-a]isoquinoline CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CC2c3ccccc3CCN2C1c1ccccc1 INCHI=InChI=1S/C19H20N2O/c1-14(22)21-13-18-17-10-6-5-7-15(17)11-12-20(18)19(21)16-8-3-2-4-9-16/h2-10,18-19H,11-13H2,1H3 INCHIAUX=CXYABMLZUZJIQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112967 SCANS=10533 68.171593 3038.0 73.951202 4186.0 82.397461 3254.0 84.959976 4714.0 91.05455 4949.0 106.064796 3903.0 118.651733 4762.0 120.036819 2736.0 120.081009 20400.0 129.069946 15405.0 130.064835 4427.0 132.080841 104133.0 139.13028 2735.0 144.080994 5114.0 146.096512 865830.0 174.09108 36714.0 188.107025 2676050.0 217.101364 4498.0 222.126877 4752.0 234.127289 27251.0 251.15358 13486.0 275.156586 3197.0 293.164764 1978136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112968 PEPMASS=315.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-8-phenyl-5,6,7,10a-tetrahydroimidazolidino[5,1-a]isoquinoline CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CC2c3ccccc3CCN2C1c1ccccc1 INCHI=InChI=1S/C19H20N2O/c1-14(22)21-13-18-17-10-6-5-7-15(17)11-12-20(18)19(21)16-8-3-2-4-9-16/h2-10,18-19H,11-13H2,1H3 INCHIAUX=CXYABMLZUZJIQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112968 SCANS=10534 55.490051 2189.0 62.770519 2737.0 73.196037 2116.0 74.082443 3122.0 92.363831 2290.0 94.026459 3525.0 137.25029 2382.0 142.144821 2304.0 148.858704 2723.0 154.239029 2312.0 199.773636 2628.0 227.908264 2384.0 315.146515 688249.0 320.104553 2709.0 330.769318 2601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112969 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHEMBL12549091 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CC(C(=O)O)C1c1cccnc1 INCHI=InChI=1S/C11H12N2O3/c1-13-9(14)5-8(11(15)16)10(13)7-3-2-4-12-6-7/h2-4,6,8,10H,5H2,1H3,(H,15,16)/t8-,10?/m0/s1 INCHIAUX=DEYLVDCFTICBTB-PEHGTWAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112969 SCANS=10535 54.968079 4928.0 63.195511 4568.0 70.065491 425593.0 79.042084 6052.0 80.049744 2017818.0 90.976799 65437.0 94.065483 8534.0 97.831993 5037.0 98.059898 21923.0 107.060173 10671.0 118.065086 120486.0 119.073273 5607.0 120.042702 5618.0 120.080757 97240.0 121.076233 62526.0 121.304092 5295.0 122.083839 137744.0 124.843979 5489.0 130.90863 4809.0 132.081787 6839.0 134.048492 8074.0 134.060333 9707.0 142.04985 137874.0 144.043991 9212.0 146.059982 239684.0 148.075348 5275.0 149.070877 180225.0 150.055252 10210.0 159.091248 8305.0 160.076355 6006.0 162.054367 12768.0 164.070343 148231.0 175.086609 23294.0 177.101715 63427.0 190.04982 59016.0 192.065048 57214.0 203.080627 44478.0 213.095383 6321.0 220.245331 22610.0 221.091858 26324112.0 221.943848 22464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112970 PEPMASS=219.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SCHEMBL12549091 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CC(C(=O)O)C1c1cccnc1 INCHI=InChI=1S/C11H12N2O3/c1-13-9(14)5-8(11(15)16)10(13)7-3-2-4-12-6-7/h2-4,6,8,10H,5H2,1H3,(H,15,16)/t8-,10?/m0/s1 INCHIAUX=DEYLVDCFTICBTB-PEHGTWAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112970 SCANS=10536 54.785412 2641.0 57.550961 2802.0 70.859192 2698.0 73.965263 3234.0 86.334084 2570.0 87.853127 2626.0 97.69091 2666.0 100.785477 3361.0 101.798927 2334.0 112.040527 14988.0 116.050484 98593.0 118.066162 4584896.0 118.401947 3967.0 136.232605 3343.0 147.056305 37362.0 158.048157 4546.0 173.071838 6706.0 175.087509 111877.0 208.303894 15132.0 219.077499 2464288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112971 PEPMASS=1003.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiaticoside CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 INCHIAUX=WYQVAPGDARQUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112971 SCANS=10537 71.013496 804356.0 72.992661 61452.0 73.029167 418360.0 73.947929 7636.0 81.034286 56301.0 83.013573 241960.0 85.029312 255031.0 87.008499 141055.0 87.044983 10125.0 89.024277 403906.0 95.013718 76158.0 97.029457 363640.0 99.008842 67163.0 99.045097 38906.0 101.024399 3008333.0 103.040039 181535.0 104.276939 6636.0 111.008507 14989.0 113.015587 10672.0 113.024498 388786.0 115.039978 148309.0 119.034813 175512.0 125.024406 891114.0 127.04023 39211.0 131.035019 296068.0 133.050842 12550.0 139.039993 13260.0 141.018997 33365.0 143.035004 699942.0 145.050552 148199.0 155.036667 14237.0 159.030075 13143.0 161.0457 1640481.0 163.061356 774378.0 166.002151 8790.0 166.516342 7544.0 167.034897 39600.0 179.056183 63079.0 185.045578 31919.0 203.055984 17833.0 205.071869 426823.0 210.836914 12995.0 221.066833 288666.0 229.073517 11710.0 245.06665 90337.0 247.082367 1150350.0 263.078064 66913.0 264.124847 9610.0 265.092682 162421.0 289.093445 17951.0 305.090668 10229.0 307.106506 10263.0 323.098419 727784.0 325.114227 159798.0 349.11441 39408.0 367.124603 803678.0 391.126068 18689.0 409.135315 421257.0 427.142059 11974.0 451.148468 101356.0 468.449036 9590.0 469.156403 9534681.0 470.156494 9905.0 487.34314 12870590.0 488.346893 11804.0 490.183197 10373.0 795.445557 11465.0 837.472412 12258.0 885.483765 9250.0 939.5047 13331.0 949.765869 11842.0 957.50769 14490814.0 965.323425 10863.0 1003.512878 6700845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112972 PEPMASS=981.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiaticoside CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 INCHIAUX=WYQVAPGDARQUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112972 SCANS=10538 68.93483 5795.0 71.049347 20055.0 71.784897 5919.0 74.421303 6492.0 74.947273 7108.0 85.027992 34608.0 92.084648 6395.0 92.180893 7686.0 104.268044 6596.0 129.05397 6783.0 137.702423 7089.0 152.298767 5729.0 169.045868 6710.0 185.042145 54085.0 203.051651 31587.0 259.077332 27825.0 289.088501 55056.0 329.081818 15175.0 331.099304 152516.0 347.094299 565676.0 349.109741 361721.0 391.117279 9522.0 405.136047 517598.0 421.130768 23107.0 447.145477 55637.0 475.141998 148547.0 493.152008 7042537.0 494.155884 9659.0 511.162415 9166.0 511.337402 130736.0 653.712097 7222.0 835.442932 37809.0 981.501709 24737430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112973 PEPMASS=959.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiaticoside CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 INCHIAUX=WYQVAPGDARQUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112973 SCANS=10539 67.054497 5207.0 67.614014 4987.0 69.03373 18494.0 71.049477 158481.0 71.896217 4464.0 73.028603 7469.0 75.044182 53147.0 76.498947 4296.0 81.069809 29219.0 83.049339 77256.0 85.02858 603885.0 87.044212 5337.0 89.824493 4689.0 92.353073 6957.0 93.069931 49260.0 95.048866 5767.0 95.08532 69025.0 97.028374 41114.0 98.067001 4802.0 99.04425 5682.0 101.059563 6247.0 103.038567 8594.0 105.069473 23783.0 107.085381 100002.0 109.028229 24550.0 109.101143 55428.0 111.04406 104035.0 111.079849 38277.0 117.210487 4386.0 119.085297 56072.0 121.100937 54560.0 123.116577 22709.0 125.096046 180346.0 127.038773 78024.0 129.054474 349519.0 131.085236 10963.0 133.101135 56306.0 135.116898 31210.0 137.095749 6651.0 139.564575 5149.0 145.049606 82946.0 145.100983 47912.0 147.064972 238794.0 147.078293 8220.0 147.116776 27519.0 149.131943 23231.0 151.111511 7417.0 159.116562 71395.0 161.132156 42781.0 163.060394 47540.0 163.148132 21940.0 165.0755 22704.0 173.132339 53443.0 175.148041 51351.0 177.090775 5528.0 177.163803 32325.0 185.132431 6851.0 187.148071 151575.0 189.163467 97141.0 191.143204 24352.0 191.178879 50759.0 193.158234 8810.0 199.148224 44245.0 201.163773 186588.0 203.179367 41955.0 205.158691 60732.0 207.174728 5751.0 213.163437 74634.0 215.142273 6316.0 215.179245 76462.0 217.158035 20455.0 217.194946 11361.0 219.173645 103192.0 225.075317 9954.0 227.177933 8925.0 229.157486 10869.0 229.194687 7236.0 233.189865 22916.0 235.169235 49357.0 237.075943 21352.0 239.179642 6603.0 241.194901 20072.0 243.210434 7851.0 247.168518 89041.0 255.085724 52915.0 255.211975 7078.0 261.184753 69275.0 267.210571 23651.0 273.096008 128520.0 275.202087 8899.0 281.225952 18251.0 291.107635 10538.0 293.226044 6653.0 309.117401 649523.0 311.237274 9442.0 325.110046 40121.0 327.231293 7801.0 341.246216 39408.0 343.262695 10657.0 389.319366 71299.0 395.287842 5209.0 407.33017 371642.0 409.345001 21102.0 423.324158 41154.0 425.344116 6719.0 435.145447 10246.0 435.324829 255288.0 443.348145 8893.0 453.335724 1682353.0 471.171356 110672.0 471.346558 155252.0 489.356812 343788.0 581.375183 11207.0 597.374512 6015.0 599.394836 49112.0 615.386108 6346.0 635.41449 504060.0 651.40979 365070.0 795.876587 5527.0 797.467468 333708.0 813.461609 177036.0 957.920532 5502.0 959.520996 188819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112974 PEPMASS=957.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiaticoside CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 INCHIAUX=WYQVAPGDARQUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112974 SCANS=10540 66.738564 5340.0 69.034142 20096.0 71.013512 312399.0 71.072189 4940.0 72.992783 24197.0 73.029167 158477.0 73.949516 7406.0 74.844254 5302.0 81.034431 19882.0 82.395126 7227.0 83.013603 75456.0 85.029327 91575.0 87.008667 52573.0 89.024277 125481.0 95.013741 26188.0 97.029457 134868.0 99.008858 24477.0 99.044701 10859.0 101.024429 1122215.0 103.040268 76451.0 104.507133 5884.0 113.024384 149383.0 115.040001 54004.0 118.644417 6391.0 119.034866 63974.0 125.024391 312178.0 127.040253 21682.0 131.034973 87277.0 139.0401 6090.0 143.035049 264929.0 145.050598 49029.0 161.045731 625195.0 163.061432 327172.0 163.077652 6564.0 167.034515 25023.0 179.056427 21495.0 185.045975 7715.0 203.056519 7542.0 205.072006 148657.0 221.066757 80511.0 229.072998 8130.0 245.067139 27743.0 247.082382 471919.0 263.077148 24750.0 265.09317 56550.0 305.088287 5837.0 323.098755 328051.0 325.114288 60121.0 337.220856 5587.0 349.113403 12079.0 367.124481 322828.0 379.069641 5493.0 391.127319 9747.0 398.782654 6519.0 409.135925 176036.0 451.146545 30429.0 469.156403 2833990.0 487.34314 4277649.0 957.507568 5051437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112975 PEPMASS=283.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7.3.0.0<2,6>]dodec-7-yl)me than-1-ol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2OC(CO)C3OC(C)(C)OC3C2O1 INCHI=InChI=1S/C12H20O6/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10,13H,5H2,1-4H3 INCHIAUX=POORJMIIHXHXAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112975 SCANS=10541 67.511253 3045.0 81.769829 3337.0 81.866867 3092.0 82.391243 3759.0 136.200256 4250.0 209.078644 5177.0 225.072235 12054.0 225.783981 3693.0 241.883347 3604.0 259.89325 4993.0 281.882935 18135.0 283.11499 11208368.0 284.354767 17559.0 301.125549 21718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112976 PEPMASS=227.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Nitro-L-tyrosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112976 SCANS=10542 65.039253 159677.0 73.741203 43893.0 90.034126 59535.0 93.033836 185257.0 105.057457 53137.0 108.045273 45150.0 117.045143 843032.0 118.052063 43349.0 121.029053 54132.0 132.455505 44285.0 135.055847 218375.0 135.067764 45504.0 136.039581 585495.0 146.048279 80280.0 148.039429 508926.0 163.049637 76630.0 164.034561 599098.0 168.029236 1791509.0 181.060944 28397110.0 192.029083 55251.0 203.937805 51543.0 208.941986 45743.0 210.03981 2558976.0 213.013474 44411.0 226.95343 64490.0 227.06633 3274275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112977 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Nitro-L-tyrosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112977 SCANS=10543 53.2817 8801.0 53.711182 10473.0 55.421539 8777.0 60.376541 10546.0 61.755081 9855.0 66.740067 13296.0 68.997871 39930.0 72.008858 12897.0 78.468246 10199.0 80.014168 14635.0 93.034393 12010.0 93.044746 11990.0 105.931923 10988.0 108.021896 41519.0 109.029549 12087.0 114.084389 9859.0 117.034798 16146.0 117.046547 10851.0 118.030037 67947.0 119.05043 212680.0 121.029663 33898.0 122.036957 16235.0 131.037048 13530.0 134.037628 84836.0 134.061172 364092.0 135.032623 47919.0 136.040497 658522.0 136.19693 12137.0 137.024323 14814.0 138.019623 85469.0 145.040939 57794.0 148.040588 79668.0 149.049118 16576.0 150.055573 86528.0 151.027588 309156.0 163.051514 3761751.0 164.035461 722133.0 164.059204 23904.0 165.042648 12667.0 180.054138 69502.0 181.062057 1500228.0 183.017227 169272.0 208.025375 111928.0 209.972153 13213.0 209.990387 13248.0 225.05191 2068692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112978 PEPMASS=368.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C19H16ClN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=OZDOKRCPZIHCAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112978 SCANS=10544 59.013599 3265.0 70.581444 2320.0 74.532547 2540.0 84.250542 2575.0 107.714401 2484.0 108.750549 2345.0 111.571739 2821.0 116.050529 9375.0 126.011452 34558.0 128.050522 26440.0 130.065948 55039.0 132.045578 11665.0 142.066345 4354.0 144.044968 23060.0 149.654572 2683.0 156.069214 13945.0 158.04834 53809.0 158.061417 54748.0 160.040253 81916.0 160.055389 2702.0 169.077194 17431.0 171.092743 161625.0 173.071854 99769.0 176.071335 29360.0 183.055862 2597.0 184.039978 41259.0 185.071823 104316.0 187.08728 22450.0 195.065628 3014.0 197.072937 4693.0 199.257843 3050.0 201.066864 97571.0 202.05072 33812.0 215.08287 34999.0 217.061325 58688.0 241.06189 55775.0 259.072083 4416.0 311.05957 98152.0 323.598511 2653.0 368.080902 853791.0 388.56488 2488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112979 PEPMASS=392.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C19H16ClN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=OZDOKRCPZIHCAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112979 SCANS=10545 93.020073 2398.0 104.281982 2585.0 136.203094 2797.0 206.20282 2661.0 334.048004 6440.0 374.068909 12652.0 390.078644 4860.0 392.076904 3510498.0 392.576813 3525.0 394.090057 3597.0 394.148865 2824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112980 PEPMASS=370.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C19H16ClN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=OZDOKRCPZIHCAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112980 SCANS=10546 57.0695 2737.0 73.945168 2401.0 76.232483 2463.0 107.097252 2398.0 123.54763 2504.0 130.06517 28459.0 136.195847 2493.0 146.059906 27994.0 157.953918 3551.0 158.060059 48899.0 171.090775 2791.0 187.087006 5319.0 203.081207 63420.0 215.081421 363186.0 243.076263 1200700.0 256.108551 11447.0 361.216858 2863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112981 PEPMASS=414.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C19H16ClN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=OZDOKRCPZIHCAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112981 SCANS=10547 55.573151 2691.0 60.12365 2370.0 67.290009 2218.0 103.294693 2579.0 105.311859 2268.0 112.271896 2591.0 115.970718 2458.0 129.930939 2593.0 171.093262 4548.0 209.927399 9209.0 215.420502 2883.0 293.629578 2383.0 311.06131 2741.0 325.886292 2728.0 368.081604 62257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112982 PEPMASS=214.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dichlorophenyl)prop-2-enoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+ INCHIAUX=RRLUFPHCTSFKNR-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112982 SCANS=10548 58.533489 1946.0 60.557789 2258.0 82.424828 2613.0 104.322289 2328.0 158.021454 2216.0 170.977615 198740.0 186.972137 9869.0 210.504929 3901.0 210.524384 2445.0 214.967636 228339.0 215.009796 86946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112983 PEPMASS=260.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dichlorophenyl)prop-2-enoic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+ INCHIAUX=RRLUFPHCTSFKNR-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112983 SCANS=10549 69.35656 1877.0 74.158798 2087.0 82.430908 2408.0 85.908043 1966.0 90.933472 4389.0 92.411873 2685.0 96.876007 2389.0 99.802673 1965.0 138.999527 1960.0 139.964798 1995.0 210.652924 3457.0 214.966965 4335.0 240.990128 8658.0 260.976349 3208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112984 PEPMASS=426.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-19(18(25)12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=OMWMLPHREGHXPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112984 SCANS=10550 52.261189 3335.0 53.758251 2937.0 69.070442 13068.0 73.953873 3152.0 76.206787 2691.0 84.081108 20949.0 85.245201 3511.0 98.096542 110096.0 98.103241 5741.0 112.075737 78275.0 130.065262 4840.0 138.117477 2792.0 156.897095 3805.0 158.060883 22021.0 169.075974 16353.0 186.055054 101124.0 213.066071 16353.0 225.138931 55522.0 231.520493 3631.0 241.132965 24551.0 242.635788 3527.0 255.390015 3253.0 257.128235 276630.0 269.128265 1705114.0 297.123108 5237230.0 310.154602 53145.0 388.367249 3768.0 426.101257 23930.0 426.629852 4993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112985 PEPMASS=448.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-19(18(25)12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=OMWMLPHREGHXPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112985 SCANS=10551 58.560558 3155.0 66.74086 5321.0 82.396004 3503.0 83.149727 3324.0 161.889282 3555.0 194.009033 5289.0 269.131561 5038.0 297.123169 6784.0 298.12616 4778.0 333.918152 3784.0 365.069519 47249.0 430.133972 16304.0 445.706299 14635.0 448.143921 10770104.0 450.601105 15371.0 466.157471 5507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112986 PEPMASS=424.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-19(18(25)12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=OMWMLPHREGHXPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112986 SCANS=10552 58.685089 2597.0 84.990623 4117.0 85.594543 2430.0 113.916557 2471.0 128.032181 35407.0 128.050674 64617.0 142.065582 2684.0 144.04541 3389.0 148.783005 2619.0 156.045746 9091.0 157.053604 46305.0 172.040985 9119.0 184.040726 68273.0 185.048889 4875.0 208.338196 11769.0 225.140793 5991.0 227.118835 5868.0 241.13443 38756.0 255.114334 64638.0 269.130371 43059.0 271.108307 5889.0 280.110382 3901.0 293.072968 4095.0 295.109589 50486.0 376.1474 97405.0 386.133301 9085.0 403.133789 2943.0 404.142273 269310.0 406.835724 3022.0 424.148682 786095.0 438.397552 2719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112987 PEPMASS=460.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-19(18(25)12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=OMWMLPHREGHXPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112987 SCANS=10553 57.772282 2320.0 60.544811 2486.0 63.17873 2236.0 64.962082 2086.0 66.748772 2299.0 77.108421 2354.0 84.27816 3005.0 104.103844 2348.0 208.391983 11670.0 352.929169 2444.0 404.139862 2808.0 424.148743 33221.0 442.156128 3759.0 460.138641 3631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112988 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rhamnetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 INCHI=InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 INCHIAUX=JGUZGNYPMHHYRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112988 SCANS=10554 50.780231 3804.0 65.002869 129097.0 66.756798 3953.0 67.252693 3498.0 72.956863 3572.0 83.013161 5091.0 89.002922 25757.0 91.018791 23252.0 93.034523 57062.0 97.029404 138290.0 102.834038 3353.0 104.309273 4057.0 105.722702 3377.0 107.013657 6511.0 109.02961 68770.0 109.112122 3262.0 121.029541 1173958.0 124.016418 19394.0 139.039978 38189.0 147.008835 8245.0 148.017044 6610.0 149.024506 123141.0 149.99588 63884.0 151.003738 81170.0 161.024689 7432.0 163.003769 21220.0 164.011261 13852.0 165.019455 3675058.0 168.370285 4496.0 175.005203 5235.0 178.027008 16579.0 178.949142 6924.0 179.035172 17180.0 183.030212 30567.0 192.006775 23550.0 193.014465 592548.0 200.047241 4946.0 206.022598 4777.0 207.030289 84278.0 209.901978 3721.0 211.040268 6397.0 212.048096 8847.0 214.025543 4435.0 225.055573 4860.0 227.035431 19164.0 228.043411 86382.0 239.036499 5424.0 241.051849 6239.0 243.030838 3369.0 243.06662 14320.0 244.037003 34671.0 253.051514 5599.0 254.022003 4980.0 255.027115 25013.0 256.038696 72506.0 259.061066 83456.0 269.045685 39025.0 270.017731 3882.0 270.053558 5070.0 271.02536 25049.0 271.061218 27286.0 272.032745 96157.0 282.016663 6183.0 283.026184 6528.0 287.05658 220301.0 298.011383 5088.0 298.04599 7965.0 300.027557 895433.0 313.0354 17239.0 315.051361 11856488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112989 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rhamnetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 INCHI=InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 INCHIAUX=JGUZGNYPMHHYRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112989 SCANS=10555 93.033417 4563.0 121.028091 21884.0 125.02343 14082.0 137.023087 80566.0 139.039001 5328.0 141.054123 4195.0 149.02298 14522.0 149.155151 2901.0 151.03891 6748.0 163.038193 15875.0 167.033707 79013.0 179.033569 63667.0 180.041702 4454.0 185.403656 4359.0 186.81427 3156.0 197.043701 37792.0 209.044098 6302.0 215.069305 21376.0 233.078384 10410.0 243.064362 99375.0 261.074951 30878.0 271.059174 85510.0 274.046814 29947.0 288.062256 34045.0 289.070862 16933.0 299.053558 54065.0 302.041412 97027.0 317.064972 7907801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112990 PEPMASS=631.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rhamnetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 INCHI=InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 INCHIAUX=JGUZGNYPMHHYRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112990 SCANS=10556 53.532959 2636.0 73.968933 2791.0 94.467567 3090.0 120.752403 3019.0 121.029846 2916.0 165.019669 24498.0 223.179443 2634.0 223.204361 2721.0 299.261353 2875.0 315.051056 129895.0 345.110046 3580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112991 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pachycarpine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1 INCHIAUX=SLRCCWJSBJZJBV-TUVASFSCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112991 SCANS=10557 51.493629 2555.0 60.921989 2543.0 61.01104 3477.0 66.735779 3537.0 66.825867 2511.0 79.021423 14461.0 83.949051 2613.0 98.096451 19561.0 99.9869 17847.0 104.186043 3248.0 117.998169 3306.0 142.690002 3396.0 151.48735 2850.0 174.985123 6024.0 207.033096 3274.0 211.927155 5153.0 216.977341 30239.0 233.201019 53796.0 234.951691 72246.0 234.987961 242628.0 235.216476 8850186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112992 PEPMASS=118.112 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pachycarpine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1 INCHIAUX=SLRCCWJSBJZJBV-TUVASFSCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112992 SCANS=10558 50.115459 2850.0 51.82008 2902.0 56.049858 3493.0 56.96521 59651.0 58.06554 26674.0 58.988091 4821.0 59.073441 22560.0 60.481609 3958.0 61.010941 4884.0 61.285709 2610.0 62.049839 152288.0 62.551529 6946.0 62.9902 3534.0 63.997971 16739.0 67.552094 4950.0 67.993103 31345.0 69.05761 3761.0 69.070129 4999.0 69.486961 14990.0 74.975609 6871.0 76.933167 37486.0 76.998466 323526.0 77.072983 17031.0 78.491997 30259.0 79.0214 57559.0 81.567551 3614.0 84.080841 25293.0 86.003677 930523.0 87.005592 4620.0 87.49691 13884.0 88.50634 14530.0 89.978798 4969.0 90.037323 4095.0 90.080833 1528505.0 90.482719 37985.0 90.582603 110770.0 91.976189 3688.0 94.064774 4531.0 94.943314 18963.0 95.008797 267121.0 95.085617 10892.0 95.583076 50977.0 97.08831 6977.0 97.511452 38183.0 97.994507 16578.0 98.984268 12491.0 99.08593 42006.0 99.488129 569584.0 100.981216 10094.0 106.516617 5714.0 106.999786 188419.0 107.026604 5908.0 107.08551 3384.0 107.989449 27514.0 108.080063 20240.0 108.493347 1601336.0 108.996002 3059.0 109.495903 4938.0 109.598503 15551.0 110.593872 12067.0 110.996262 20553.0 116.005127 358931.0 116.97139 3349.0 117.49865 278598.0 117.959343 6765.0 118.086319 220371.0 118.111893 2914206.0 118.613632 404706.0 120.001343 64734.0 123.091347 74431.0 124.094299 3802.0 125.010353 26339.0 127.512772 20276.0 129.516953 3919.0 136.112366 2909.0 137.107162 90176.0 138.625107 24931.0 139.127365 4252.0 146.466141 2954.0 150.127625 24643.0 162.126297 5266.0 164.143021 6321.0 178.158539 11988.0 179.153915 56846.0 180.156525 3738.0 190.1586 17899.0 192.173859 3755.0 193.169662 191997.0 194.172607 12591.0 218.18956 31205.0 219.193604 2973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112993 PEPMASS=868.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Solanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1 INCHI=InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1 INCHIAUX=ZGVSETXHNHBTRK-OTYSSXIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112993 SCANS=10559 67.221687 5851.0 69.033974 5042.0 71.049393 6486.0 80.427338 4548.0 81.070297 9306.0 82.403862 6149.0 85.028557 23794.0 98.096443 381850.0 104.290627 7596.0 118.658157 5709.0 126.127907 24829.0 127.038589 5018.0 132.286377 5563.0 142.779938 5761.0 158.536743 5566.0 181.241074 5864.0 261.071411 6344.0 273.926697 6700.0 380.333588 34577.0 398.340912 298856.0 398.399841 10573.0 706.452087 151196.0 722.447693 171954.0 853.488586 9534.0 861.928955 23425.0 868.504578 25193580.0 875.15564 27520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112994 PEPMASS=912.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-Solanine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1 INCHI=InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1 INCHIAUX=ZGVSETXHNHBTRK-OTYSSXIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112994 SCANS=10560 66.483192 3966.0 66.752563 5562.0 71.013603 121724.0 72.993492 18194.0 73.029953 18427.0 80.972321 4140.0 83.013687 29176.0 85.029297 50269.0 85.396973 4075.0 87.009003 5708.0 88.269524 3791.0 89.024277 134256.0 90.481079 4367.0 91.529823 4109.0 95.014458 7775.0 99.009506 6027.0 101.024422 128769.0 103.040718 22014.0 104.300117 5466.0 113.024422 81673.0 117.932266 4265.0 119.034882 42111.0 125.025208 17048.0 131.035797 7239.0 142.349274 4931.0 143.034851 63516.0 161.046387 16091.0 163.061737 10093.0 179.059784 5866.0 205.072296 7351.0 419.415253 4429.0 558.380127 6665.0 704.43811 471876.0 720.437805 29634.0 866.491089 2373459.0 912.496216 702402.0 925.094421 4754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112995 PEPMASS=902.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-Solanine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1 INCHI=InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1 INCHIAUX=ZGVSETXHNHBTRK-OTYSSXIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112995 SCANS=10561 63.71384 3381.0 71.013046 4310.0 136.229004 4024.0 455.711182 4353.0 530.756714 3990.0 704.439697 17521.0 825.323547 3986.0 866.492615 55252.0 876.922119 4552.0 902.468323 394590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112996 PEPMASS=441.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(5,7-dichlorobenzoxazol-2-yl)phenyl](3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1OC INCHI=InChI=1S/C22H16Cl2N2O4/c1-28-18-8-5-13(9-19(18)29-2)21(27)25-15-6-3-12(4-7-15)22-26-17-11-14(23)10-16(24)20(17)30-22/h3-11H,1-2H3,(H,25,27) INCHIAUX=TZHLFEBZXPSSFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112996 SCANS=10562 66.750259 2933.0 69.03418 3344.0 73.959938 2417.0 80.610992 2596.0 92.388847 3513.0 104.296806 3115.0 105.022186 29519.0 107.013741 27911.0 112.98571 3393.0 118.663727 2683.0 121.029114 2691.0 151.780075 2871.0 158.562042 2454.0 185.415161 2643.0 276.994232 16100.0 304.913544 4228.0 354.00946 3950.0 367.002502 6376.0 394.999237 19613.0 397.016479 57898.0 409.986084 13773.0 410.994904 253611.0 420.976593 3372.0 422.031158 12863.0 425.010437 176043.0 426.018524 59290.0 441.041595 1598797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112997 PEPMASS=443.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(5,7-dichlorobenzoxazol-2-yl)phenyl](3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1OC INCHI=InChI=1S/C22H16Cl2N2O4/c1-28-18-8-5-13(9-19(18)29-2)21(27)25-15-6-3-12(4-7-15)22-26-17-11-14(23)10-16(24)20(17)30-22/h3-11H,1-2H3,(H,25,27) INCHIAUX=TZHLFEBZXPSSFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112997 SCANS=10563 79.054573 7295.0 90.976738 12404.0 92.366501 2997.0 109.028503 3787.0 109.064888 5063.0 122.036072 6501.0 124.051987 44118.0 139.074982 26249.0 143.502579 3108.0 151.038712 85665.0 155.070358 11240.0 157.9561 3460.0 160.015335 3681.0 165.054703 1229615.0 191.214279 2792.0 211.132462 2742.0 226.952545 4148.0 276.99231 4669.0 278.002563 12076.0 279.007721 3959.0 279.992584 291872.0 292.015259 3872.0 293.024811 6553.0 304.98822 17132.0 306.893951 11344.0 371.17688 2995.0 427.026245 6180.0 428.029755 3590.0 443.055847 3006965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112998 PEPMASS=477.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(5,7-dichlorobenzoxazol-2-yl)phenyl](3,4-dimethoxyphenyl)carboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1OC INCHI=InChI=1S/C22H16Cl2N2O4/c1-28-18-8-5-13(9-19(18)29-2)21(27)25-15-6-3-12(4-7-15)22-26-17-11-14(23)10-16(24)20(17)30-22/h3-11H,1-2H3,(H,25,27) INCHIAUX=TZHLFEBZXPSSFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112998 SCANS=10564 63.077919 2221.0 92.392082 3139.0 93.025421 2335.0 94.221489 2772.0 104.295517 2566.0 146.496719 2848.0 157.989334 3672.0 308.302856 2869.0 346.863342 3532.0 392.979523 11312.0 397.014984 8581.0 410.994751 56485.0 422.031281 4405.0 425.011383 38768.0 426.02002 16310.0 441.04126 425068.0 476.974182 24163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010112999 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(3-methyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)Cn1cnc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C9H10N4O4/c1-12-7-6(8(15)11-9(12)16)13(4-10-7)3-5(14)17-2/h4H,3H2,1-2H3,(H,11,15,16) INCHIAUX=NTMICWQLRPIVKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010112999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010112999 SCANS=10565 60.537022 3385.0 65.975883 2878.0 72.044731 58779.0 81.045013 14190.0 84.959846 2802.0 89.878448 2608.0 99.188797 2864.0 100.039322 202420.0 104.286507 3152.0 108.055443 13707.0 109.039673 28667.0 113.070557 3567.0 113.138046 2756.0 119.653297 2663.0 124.050583 4685.0 127.050171 10828.0 135.066833 4666.0 136.050385 33209.0 138.066315 4094.0 141.065765 51609.0 142.061951 2875.0 154.061081 17070.0 161.044891 3690.0 168.07666 363717.0 170.09198 29086.0 179.056213 332814.0 180.064423 3674.0 196.07164 206568.0 197.066864 1593137.0 207.051025 307498.0 207.069336 6805.0 214.082092 256687.0 221.091537 3334.0 239.077209 3717943.0 242.46048 3361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113000 PEPMASS=261.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(3-methyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)Cn1cnc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C9H10N4O4/c1-12-7-6(8(15)11-9(12)16)13(4-10-7)3-5(14)17-2/h4H,3H2,1-2H3,(H,11,15,16) INCHIAUX=NTMICWQLRPIVKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113000 SCANS=10566 79.51136 2315.0 82.405907 2640.0 91.054626 2299.0 92.38591 2631.0 104.295792 2578.0 110.754494 2259.0 110.843521 1943.0 115.982933 1917.0 146.354874 2232.0 174.691071 2200.0 213.919785 2089.0 221.062103 1856.0 237.908127 17478.0 261.059326 92464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113001 PEPMASS=595.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eriocitrin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113001 SCANS=10567 52.883331 3539.0 58.782661 3349.0 59.032509 3830.0 62.404129 3568.0 65.002838 36129.0 65.681671 4091.0 83.013657 18522.0 92.381554 3698.0 107.013847 101920.0 109.029373 22259.0 116.406891 3090.0 118.660118 4379.0 125.024261 85075.0 131.014099 5983.0 132.665802 3212.0 134.037109 3866.0 135.045074 692418.0 139.040878 3510.0 149.024231 5538.0 151.003571 2046801.0 151.529694 3463.0 161.024643 18735.0 165.019562 20316.0 169.01445 8945.0 175.003632 105725.0 177.01944 19811.0 182.554642 3953.0 193.014099 41099.0 205.013123 6278.0 217.013916 4673.0 259.522278 4152.0 263.942444 3848.0 269.046417 20302.0 287.05603 3277644.0 311.056427 23365.0 329.067169 15186.0 459.11441 112266.0 549.073364 4596.0 595.167236 2361002.0 606.107727 4055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113002 PEPMASS=597.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eriocitrin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113002 SCANS=10568 51.919609 2516.0 53.9207 2883.0 54.47496 2677.0 55.15707 2989.0 57.033951 3047.0 69.033974 12967.0 69.037903 2907.0 71.049606 86208.0 82.870232 2669.0 83.049278 3400.0 85.028648 99897.0 87.044098 2930.0 92.377403 3557.0 98.948563 3285.0 117.245811 3037.0 129.054626 57059.0 147.064896 19910.0 153.018494 34884.0 163.039108 38778.0 171.02887 5428.0 179.033676 6062.0 195.028961 44737.0 196.390335 2746.0 215.191254 3236.0 219.028717 18565.0 245.044662 12478.0 263.055847 19830.0 281.065582 13367.0 289.070587 330572.0 301.069855 6822.0 331.081329 43634.0 355.081085 23631.0 381.097717 3062.0 399.108459 37074.0 412.110657 3050.0 417.116608 37095.0 433.111877 22678.0 435.128113 92636.0 451.122833 63205.0 456.5802 3607.0 547.615112 3704.0 561.158875 3897.0 597.180603 20203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113003 PEPMASS=619.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eriocitrin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113003 SCANS=10569 50.428638 2964.0 53.42189 3749.0 59.132389 2819.0 66.745163 3702.0 82.399963 3538.0 92.5467 3280.0 118.657257 3801.0 175.000275 7941.0 198.563232 4217.0 253.763504 3128.0 286.465668 3354.0 311.053619 29082.0 331.099548 91357.0 337.053253 21211.0 431.09433 3148.0 473.102142 6764.0 474.727051 3250.0 483.110992 21701.0 619.163086 4309611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113004 PEPMASS=631.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eriocitrin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113004 SCANS=10570 52.490238 2900.0 61.853519 2858.0 82.405571 3962.0 90.599487 2667.0 92.386101 3544.0 102.502472 2844.0 107.014282 3417.0 135.045502 33582.0 136.223801 3740.0 151.003571 122119.0 175.004669 5273.0 185.418411 3694.0 267.904175 3067.0 268.451691 3050.0 287.056244 169417.0 384.258514 3032.0 404.534393 3361.0 407.960114 3385.0 488.815582 2990.0 595.167542 284229.0 631.137451 4171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113005 PEPMASS=331.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Chloropurine riboside CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O INCHI=InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1 INCHIAUX=XHRJGHCQQPETRH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113005 SCANS=10571 66.150864 2107.0 75.92939 2536.0 104.288544 3087.0 117.021149 3734.0 152.867142 2800.0 152.99736 3437453.0 153.13446 3221.0 176.929352 3237.0 180.972137 2876.0 194.939774 3989.0 216.922638 13178.0 234.933167 13285.0 262.927032 6600.0 276.891541 2723.0 285.039917 45873.0 330.920929 31328.0 331.044037 30730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113006 PEPMASS=287.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Chloropurine riboside CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O INCHI=InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1 INCHIAUX=XHRJGHCQQPETRH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113006 SCANS=10572 55.018219 9398.0 55.136421 1993.0 57.03397 20528.0 69.033882 4435.0 73.028618 10657.0 85.028549 15480.0 97.028107 2721.0 101.003197 3670.0 102.910507 2019.0 104.274368 2623.0 115.038696 18561.0 120.249496 2250.0 133.0495 42628.0 150.218979 2347.0 155.011749 966673.0 162.54747 2705.0 212.077698 2508.0 215.161011 2756.0 230.908371 2635.0 245.931 16499.0 263.905518 16583.0 263.941864 24036.0 286.923187 16833.0 287.053741 91013.0 287.107788 3361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113007 PEPMASS=321.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Chloropurine riboside CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O INCHI=InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1 INCHIAUX=XHRJGHCQQPETRH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113007 SCANS=10573 53.943691 2361.0 56.40366 2057.0 56.733471 1862.0 81.526871 2143.0 104.286751 2524.0 146.9617 10153.0 152.99736 409959.0 161.002823 2489.0 168.152466 2221.0 174.956421 26840.0 178.672256 2829.0 184.950241 4871.0 191.964615 2316.0 209.308319 10388.0 226.69397 2310.0 321.016235 62933.0 321.055298 3910.0 323.693085 2517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113008 PEPMASS=459.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-adamantanyl-7,9-dimethyl-1-benzyl-5,7,9-trihydro-4H-1,2,4-triazino[4,3-h]pur ine-6,8-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3Cc2ccccc2)n(C)c1=O INCHI=InChI=1S/C26H30N6O2/c1-29-22-21(23(33)30(2)25(29)34)31-15-20(26-11-17-8-18(12-26)10-19(9-17)13-26)28-32(24(31)27-22)14-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3 INCHIAUX=JJRMVQGNSKCCGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113008 SCANS=10574 57.557899 3230.0 65.038834 4655.0 66.041656 2991.0 79.054512 3962.0 83.060257 26979.0 91.054367 652464.0 91.503098 2946.0 92.057747 7037.0 104.291191 3530.0 107.085548 4025.0 135.11673 323339.0 136.221375 4504.0 150.165573 3577.0 181.071365 13159.0 198.090057 7370.0 213.112839 42098.0 220.082413 23681.0 238.092819 7732.0 241.107849 201564.0 297.119537 4426.0 298.129395 1709858.0 327.180542 50220.0 368.194672 19360.0 402.231079 5466.0 459.249634 5744577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113009 PEPMASS=481.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-adamantanyl-7,9-dimethyl-1-benzyl-5,7,9-trihydro-4H-1,2,4-triazino[4,3-h]pur ine-6,8-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3Cc2ccccc2)n(C)c1=O INCHI=InChI=1S/C26H30N6O2/c1-29-22-21(23(33)30(2)25(29)34)31-15-20(26-11-17-8-18(12-26)10-19(9-17)13-26)28-32(24(31)27-22)14-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3 INCHIAUX=JJRMVQGNSKCCGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113009 SCANS=10575 62.59481 3120.0 65.859543 3259.0 77.40361 2741.0 80.444283 3070.0 101.048737 3038.0 104.290123 3614.0 109.693932 3368.0 139.586456 2486.0 209.859528 11759.0 215.053696 239550.0 229.056702 42340.0 312.930664 3835.0 320.110931 64719.0 327.182373 3338.0 349.162994 146141.0 350.170319 139834.0 390.176361 36018.0 406.225464 3437.0 481.231567 4141277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113010 PEPMASS=416.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-4-[4-(methoxycarbonyl)phenyl]-8-oxo-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(N)Oc3c2oc(CO)cc3=O)cc1 INCHI=InChI=1S/C21H21NO8/c1-10(2)28-21(26)16-15(11-4-6-12(7-5-11)20(25)27-3)18-17(30-19(16)22)14(24)8-13(9-23)29-18/h4-8,10,15,23H,9,22H2,1-3H3 INCHIAUX=ZQQQUKPBABZCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113010 SCANS=10576 56.248661 3027.0 63.9375 2861.0 67.018143 23768.0 83.013008 6274.0 90.753357 3248.0 92.356941 3822.0 101.023438 3973.0 115.054222 6446.0 117.017693 3984.0 124.014557 3940.0 128.06105 4527.0 141.069519 3920.0 143.034744 4890.0 143.08519 20972.0 149.022873 17318.0 149.059616 39981.0 155.049026 5412.0 157.063995 15679.0 163.038986 22962.0 171.079926 56162.0 177.054718 8434.0 181.06456 7287.0 183.043625 26584.0 184.051819 56556.0 185.059387 5448.0 189.053864 7857.0 199.074921 8000.0 200.07016 5733.0 201.055664 6534.0 203.069122 5020.0 210.055069 4337.0 211.038956 35426.0 213.054245 40380.0 214.050354 14379.0 215.033798 3968.0 215.069473 35147.0 225.054138 8345.0 227.068451 4006.0 229.049255 24855.0 230.057144 440657.0 231.064316 24926.0 232.792221 3367.0 234.055405 4492.0 238.031281 24266.0 241.08638 7378.0 243.064896 207754.0 244.072357 46452.0 245.080856 6872.0 251.057007 6931.0 252.065109 22379.0 253.049438 15890.0 254.057663 28030.0 257.043884 46182.0 258.052002 32830.0 261.075531 5922.0 262.048309 8356.0 268.059662 4011.0 269.079895 7085.0 271.059784 71484.0 272.068024 24287.0 273.04245 4496.0 273.075287 3585.0 274.046906 91269.0 275.053375 33370.0 278.044312 6166.0 279.054138 4126.0 280.060944 33057.0 281.044647 35541.0 282.074097 8321.0 284.091278 7483.0 285.07547 184983.0 289.07019 1455173.0 290.077972 477167.0 296.054993 120704.0 297.065094 8252.0 298.071045 53595.0 306.039795 36627.0 310.034943 4380.0 310.071625 6978.0 311.054504 19197.0 312.050781 9944.0 312.087494 28839.0 313.069641 68731.0 316.080994 5233.0 323.04245 8212.0 324.049164 70700.0 327.03653 149353.0 327.078033 7663.0 328.082581 44685.0 329.064941 366925.0 330.096558 377937.0 331.082733 6348.0 337.057831 25575.0 338.065857 31641.0 339.049652 13443.0 339.84726 3554.0 342.061279 50016.0 355.067322 37345.0 356.075867 1960328.0 357.058655 47576.0 371.111481 101257.0 373.078613 96650.0 374.086395 885354.0 384.107697 19446.0 399.107971 5025.0 416.133331 5553873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113011 PEPMASS=414.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-4-[4-(methoxycarbonyl)phenyl]-8-oxo-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(N)Oc3c2oc(CO)cc3=O)cc1 INCHI=InChI=1S/C21H21NO8/c1-10(2)28-21(26)16-15(11-4-6-12(7-5-11)20(25)27-3)18-17(30-19(16)22)14(24)8-13(9-23)29-18/h4-8,10,15,23H,9,22H2,1-3H3 INCHIAUX=ZQQQUKPBABZCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113011 SCANS=10577 55.648609 2619.0 65.998138 156588.0 70.272491 2512.0 72.171097 2264.0 72.374283 2267.0 82.398209 2680.0 99.008774 3087.0 99.069618 2482.0 104.281357 2815.0 106.615509 2665.0 126.056038 565429.0 141.019485 43175.0 200.073837 2671.0 208.23407 5252.0 209.926208 4031.0 254.04863 2953.0 280.062195 2972.0 286.109161 4044.0 287.058838 3674.0 303.222046 2589.0 310.07196 3516.0 314.104614 3670.0 354.062592 15873.0 405.716248 3109.0 414.118866 51532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113012 PEPMASS=460.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-4-[4-(methoxycarbonyl)phenyl]-8-oxo-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(N)Oc3c2oc(CO)cc3=O)cc1 INCHI=InChI=1S/C21H21NO8/c1-10(2)28-21(26)16-15(11-4-6-12(7-5-11)20(25)27-3)18-17(30-19(16)22)14(24)8-13(9-23)29-18/h4-8,10,15,23H,9,22H2,1-3H3 INCHIAUX=ZQQQUKPBABZCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113012 SCANS=10578 58.640678 1905.0 60.100979 2311.0 60.267269 2108.0 65.99826 4432.0 75.369278 2646.0 89.269913 2293.0 104.285347 2585.0 105.494812 2763.0 126.056236 31405.0 138.340652 2583.0 141.019226 2538.0 153.392151 3036.0 156.329315 2641.0 215.360336 2398.0 303.952332 2818.0 414.119263 4196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113013 PEPMASS=393.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrroline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C22H19ClN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,27H,10-11H2,1H3 INCHIAUX=IVZCZPYIWWMUIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113013 SCANS=10579 57.881809 3959.0 86.024544 45310.0 92.393768 4118.0 98.024696 9883.0 112.003616 4379.0 113.763519 3949.0 116.049973 5956.0 118.680183 4747.0 118.992699 5165.0 135.001984 4149.0 137.016357 117944.0 142.551483 3687.0 143.05011 19796.0 144.91954 4146.0 146.987991 4610.0 147.045151 6055.0 150.995682 24090.0 151.031967 190121.0 157.077286 5653.0 159.09317 18789.0 161.016495 7837.0 164.003525 773747.0 165.011246 783460.0 167.027054 7632.0 168.990311 5870.0 169.077591 6589.0 177.011826 7585.0 178.991745 42920.0 179.026993 1328904.0 180.022339 58419.0 181.005463 40835.0 183.056335 7602.0 185.071976 87605.0 189.012146 7364.0 190.991043 6985.0 191.026749 6535.0 191.99826 45521.0 192.015732 4760.0 192.989716 30573.0 194.03685 5775.0 201.104233 7933.0 205.006378 6140.0 206.014618 23836.0 207.021866 637880.0 208.017181 162551.0 220.015808 6739.0 221.024933 34198.0 222.032852 88928.0 223.017105 29525.0 229.098816 33570.0 232.017822 24798.0 233.001846 7345.0 233.99469 168059.0 239.082962 4792.0 242.986572 30888.0 248.012543 26362.0 249.021957 5481.0 250.027725 495000.0 281.009918 158911.0 323.096191 64070.0 323.981079 9425.0 342.984253 4644.0 347.197998 5929.0 351.090851 93116.0 372.984436 8828.0 378.077606 401843.0 391.091583 5729.0 392.978882 387457.0 393.10144 17425274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113014 PEPMASS=395.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrroline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C22H19ClN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,27H,10-11H2,1H3 INCHIAUX=IVZCZPYIWWMUIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113014 SCANS=10580 60.147732 5952.0 92.385773 8240.0 103.054024 37141.0 115.054466 23620.0 117.056892 7342.0 117.058746 7665.0 117.069923 181123.0 118.065376 21651.0 118.659943 6273.0 129.058273 6023.0 130.065186 9954.0 137.013779 8331.0 143.073105 119343.0 144.080765 26527106.0 145.06485 8897.0 155.059326 9663.0 161.106995 31634.0 165.010117 460084.0 207.020569 796239.0 225.031097 7033.0 234.031509 22480.0 252.04187 668955.0 265.096588 146662.0 278.054688 6469.0 283.105286 26515.0 334.085541 72934.0 335.094177 99794.0 349.110321 9181.0 350.093597 12637.0 353.104004 100755.0 367.121552 40381.0 377.104706 613709.0 395.115204 7540380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113015 PEPMASS=417.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrroline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C22H19ClN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,27H,10-11H2,1H3 INCHIAUX=IVZCZPYIWWMUIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113015 SCANS=10581 51.240589 2895.0 53.69389 2927.0 54.336811 2628.0 61.370659 2923.0 64.367233 2813.0 90.172623 2892.0 92.386368 3699.0 103.070152 2907.0 116.519722 2804.0 119.085098 20965.0 120.088661 17496.0 144.080231 6147.0 148.076294 4817.0 157.992722 4130.0 210.581039 5851.0 274.02356 13279.0 417.09729 5817001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113016 PEPMASS=461.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]chromen-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 INCHIAUX=GAMYVSCDDLXAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113016 SCANS=10582 50.206951 3327.0 52.056881 3874.0 59.370892 3855.0 59.83073 3694.0 63.92915 3261.0 66.750038 4168.0 83.026642 3726.0 92.390099 6311.0 96.168663 4508.0 104.296013 4981.0 122.978783 3562.0 134.290802 3690.0 207.783173 16588.0 216.925369 4309.0 255.029968 363843.0 256.911194 22794.0 268.037659 15729.0 269.045074 66947.0 281.045624 7044.0 283.024933 2239243.0 284.03244 326279.0 285.039734 70032.0 297.040436 290411.0 298.048218 773604.0 299.055695 400252.0 312.992706 6745.0 313.035187 196057.0 324.898956 22040.0 327.0495 26965.0 341.067688 16453.0 392.886993 16364.0 399.073029 4724.0 446.08551 1183043.0 461.109406 10451512.0 462.105438 4549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113017 PEPMASS=463.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]chromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 INCHIAUX=GAMYVSCDDLXAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113017 SCANS=10583 60.539028 2835.0 61.727901 3476.0 62.020771 2888.0 62.967171 3032.0 180.518616 3186.0 184.817963 3103.0 258.053955 7788.0 286.046875 390447.0 301.070343 7458985.0 302.435211 3578.0 463.123047 1835891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113018 PEPMASS=485.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]chromen-4-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 INCHIAUX=GAMYVSCDDLXAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113018 SCANS=10584 50.25325 2406.0 57.735538 3113.0 66.737572 3244.0 67.980293 3084.0 68.137291 2540.0 76.985619 3058.0 107.787086 2636.0 112.381989 2625.0 126.623306 2861.0 132.61084 3472.0 149.889923 2614.0 167.904419 2743.0 208.646301 3422.0 252.595398 3260.0 253.122894 3141.0 470.090851 14726.0 485.112091 3302720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113019 PEPMASS=923.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]chromen-4-one CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 INCHIAUX=GAMYVSCDDLXAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113019 SCANS=10585 78.229538 3738.0 91.59581 3704.0 92.381493 4387.0 106.572479 4152.0 168.441956 4550.0 185.407043 3908.0 203.318665 4254.0 255.03183 5851.0 283.024597 86210.0 284.032227 15740.0 285.040009 5067.0 297.039734 6557.0 298.048126 75689.0 299.055267 46650.0 313.036041 9101.0 446.085358 132408.0 461.109314 1557964.0 763.502136 4177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113020 PEPMASS=419.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gardenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC INCHI=InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3 INCHIAUX=MQBFFYQCZCKSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113020 SCANS=10586 57.938568 3410.0 61.781261 3150.0 66.480087 2990.0 82.38308 3223.0 90.976624 5909.0 136.185532 4855.0 157.94429 4147.0 167.033997 14024.0 169.279373 3377.0 178.062805 3754.0 193.08609 7536.0 195.028702 3903.0 195.063812 6278.0 197.008347 7472.0 215.018494 4884.0 227.054611 42791.0 283.060028 3599.0 310.046204 7483.0 311.057709 3151.0 313.073303 4339.0 315.084473 5943.0 325.069977 23214.0 328.057709 50371.0 328.098358 5086.0 329.1008 5257.0 330.108917 14095.0 332.087891 8100.0 343.041992 14616.0 343.080994 52567.0 345.056793 4936.0 345.0979 6881.0 346.060852 10402.0 350.89209 7668.0 353.066803 6009.0 356.049957 33249.0 357.097961 47290.0 358.06076 6232.0 358.104858 109611.0 359.039124 19645.0 361.091522 47571.0 369.098328 7772.0 371.075623 581446.0 373.092041 232203.0 373.130768 4438.0 374.061279 34482.0 375.106415 28296.0 385.091125 67545.0 386.098663 89872.0 389.086365 1778686.0 390.095764 6790.0 403.101624 106660.0 404.109863 154047.0 416.907501 5498.0 419.133209 7045167.0 421.376862 5853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113021 PEPMASS=441.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gardenin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC INCHI=InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3 INCHIAUX=MQBFFYQCZCKSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113021 SCANS=10587 51.20248 2814.0 73.642937 3129.0 76.306053 2503.0 82.387863 2686.0 86.72596 3018.0 118.638077 2832.0 185.372162 3487.0 211.610397 4044.0 279.847748 3536.0 397.457947 2858.0 411.066772 34056.0 426.089142 152974.0 441.115234 3619055.0 459.125275 11678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113022 PEPMASS=393.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(Br)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CDUCRMFPDRPDIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113022 SCANS=10588 59.541031 2703.0 60.53194 2627.0 81.394943 2534.0 82.391357 3580.0 133.05191 18854.0 137.045166 3497.0 149.045807 7247.0 150.054108 3215.0 151.061066 14741.0 163.061707 4388.0 181.017624 246934.0 183.975266 14736.0 195.033371 1098723.0 213.042862 4831.0 223.028168 4145214.0 236.05986 4744.0 237.04364 11306.0 266.958282 3185.0 367.692657 3011.0 370.439667 3509.0 375.984528 16988.0 393.995941 572890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113023 PEPMASS=391.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(Br)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CDUCRMFPDRPDIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113023 SCANS=10589 57.97509 6913.0 65.443626 2614.0 77.538132 2699.0 77.74379 2864.0 78.918617 69684.0 79.030052 3200.0 82.934174 2538.0 100.402313 2928.0 122.035797 4050.0 149.046783 264907.0 150.030273 2775.0 152.028717 30149.0 162.001816 47207.0 164.05751 24741.0 165.042068 26918.0 177.995972 4165.0 180.011124 502806.0 181.018951 547502.0 193.019119 42775.0 194.956146 3709.0 195.03447 243821.0 204.05307 3292.0 208.948532 30655.0 213.932663 16248.0 221.013763 127704.0 241.928009 229770.0 317.999451 324705.0 320.979126 4715.0 333.97226 3552.0 342.392029 3182.0 348.976471 10693.0 391.982361 1762179.0 497.909973 3497.0 691.481201 2914.0 721.4151 2982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113024 PEPMASS=415.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(Br)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CDUCRMFPDRPDIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113024 SCANS=10590 55.15741 3257.0 58.404018 2896.0 70.7425 2710.0 73.948837 3644.0 82.393013 4053.0 119.049103 4269.0 143.493393 2810.0 162.589493 3064.0 173.043411 5041.0 195.032227 3243.0 204.007065 40052.0 223.027786 4710.0 245.010101 6685.0 256.999908 3756.0 274.25592 3355.0 307.704437 2917.0 415.469604 73742.0 415.977631 3311600.0 416.463898 6073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113025 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST077127 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(CO)cc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21 INCHI=InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2 INCHIAUX=KIZBWUUJNJEYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113025 SCANS=10591 57.21236 2643.0 71.01358 14246.0 75.00856 3430.0 85.02916 4603.0 89.024406 4021.0 92.382843 3146.0 101.024597 61135.0 113.024483 38676.0 161.04628 6866.0 165.040848 31526.0 175.025192 44328.0 207.931564 5507.0 207.954605 9659.0 223.039841 3651.0 225.055969 13227.0 237.054825 4009.0 240.015686 4817.0 240.042953 145610.0 241.051392 15884.0 249.056259 5225.0 253.051361 86640.0 254.058868 50256.0 255.066528 158275.0 265.050934 203293.0 267.039154 3970.0 267.066193 33035.0 268.038818 16528.0 269.045959 3526918.0 271.06189 7277.0 277.049835 5291.0 279.066345 12325.0 281.047638 5867.0 282.053497 122368.0 282.088501 5010.0 283.061554 129777.0 293.045807 495893.0 294.884888 3868.0 305.046265 20783.0 307.061493 3717.0 311.056519 238176.0 317.103851 3249.0 323.056396 36309.0 335.055969 18717.0 341.063568 4078.0 371.077179 7253.0 431.098785 109576.0 431.163971 5394.0 447.288757 3821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113026 PEPMASS=455.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST077127 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(CO)cc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21 INCHI=InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2 INCHIAUX=KIZBWUUJNJEYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113026 SCANS=10592 53.272419 3226.0 55.018341 3354.0 61.02879 4115.0 69.03376 16339.0 74.453743 3121.0 85.028687 40013.0 97.028427 16270.0 109.028557 5712.0 118.650414 3469.0 127.039177 14058.0 185.042023 624780.0 247.036407 67442.0 259.697845 3475.0 274.070282 3350.0 275.030884 30178.0 293.041809 894145.0 311.049255 5507.0 327.297791 4181.0 334.066803 4776.0 359.219635 4013.0 452.596924 5485.0 455.094696 9102786.0 457.612915 12053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113027 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST077127 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(CO)cc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21 INCHI=InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2 INCHIAUX=KIZBWUUJNJEYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113027 SCANS=10593 71.287613 3374.0 82.403908 4857.0 92.383423 4144.0 98.874847 3714.0 101.024406 7880.0 113.02433 19034.0 118.658699 4553.0 138.062912 3829.0 161.045364 3869.0 165.041382 6851.0 166.180359 4624.0 175.025223 4474.0 207.694611 18820.0 240.044083 20629.0 253.05127 20998.0 254.059158 6241.0 255.067795 19824.0 265.051453 47994.0 267.06604 4121.0 269.04599 1134645.0 282.052673 31854.0 283.061646 42558.0 293.04599 108591.0 306.229797 4029.0 311.057007 90279.0 397.32605 4470.0 431.098663 506105.0 495.241302 3626.0 526.102295 3990.0 766.805481 4636.0 770.272705 4980.0 773.312195 4837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113028 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(4-fluorophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydrox y-1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2ccc(F)cc2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25FN2O4/c38-24-20-18-23(19-21-24)30(31-35(42)28-16-9-15-26(33(28)39-36(31)43)22-10-3-1-4-11-22)32-34(41)27-14-7-8-17-29(27)40(37(32)44)25-12-5-2-6-13-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=BFWHDZSPQLUGPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113028 SCANS=10594 51.782291 3293.0 55.668739 3895.0 82.413223 4677.0 83.04966 3704.0 88.474617 3448.0 112.580788 3511.0 162.055161 6741.0 196.075684 96473.0 226.953064 5205.0 238.085968 8109331.0 248.070389 4405.0 272.920044 3968.0 289.220612 4468.0 324.101776 7268.0 337.022644 9078.0 344.107513 377866.0 375.318878 4457.0 500.539642 3964.0 525.180725 15464.0 581.185059 1986463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113029 PEPMASS=603.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(4-fluorophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydrox y-1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2ccc(F)cc2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25FN2O4/c38-24-20-18-23(19-21-24)30(31-35(42)28-16-9-15-26(33(28)39-36(31)43)22-10-3-1-4-11-22)32-34(41)27-14-7-8-17-29(27)40(37(32)44)25-12-5-2-6-13-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=BFWHDZSPQLUGPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113029 SCANS=10595 55.656281 3016.0 60.78315 2793.0 66.747513 3761.0 80.706467 3099.0 84.541382 2837.0 129.197708 3703.0 153.469604 3412.0 215.535706 3480.0 244.184387 3964.0 260.067963 3028439.0 278.07785 32172.0 282.152069 3475.0 301.094269 108443.0 366.089508 58216.0 508.004486 3443.0 603.16803 942508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113030 PEPMASS=579.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[(4-fluorophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydrox y-1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2ccc(F)cc2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25FN2O4/c38-24-20-18-23(19-21-24)30(31-35(42)28-16-9-15-26(33(28)39-36(31)43)22-10-3-1-4-11-22)32-34(41)27-14-7-8-17-29(27)40(37(32)44)25-12-5-2-6-13-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=BFWHDZSPQLUGPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113030 SCANS=10596 73.98127 2985.0 102.95668 19279.0 112.985458 4715.0 114.685417 3048.0 116.8899 2888.0 136.255676 3410.0 199.055161 3016.0 221.197464 2827.0 236.071594 2075741.0 238.931366 15985.0 240.357483 4046.0 306.916809 14469.0 345.365387 3572.0 438.125763 2965.0 442.896606 4345.0 578.974915 35974.0 579.173584 28068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113031 PEPMASS=350.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=VRIPABPTSRWHBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113031 SCANS=10597 52.610149 2524.0 54.91568 2893.0 60.809502 2473.0 82.395828 3350.0 92.725037 2636.0 117.787521 2559.0 133.051834 16309.0 140.026047 17199.0 151.017715 3018.0 151.06134 12056.0 168.021347 3330.0 181.017471 145015.0 192.487717 3023.0 195.033249 696141.0 213.043762 4586.0 223.028076 3065012.0 223.890259 2908.0 230.415604 2683.0 236.059586 4775.0 311.507172 2946.0 332.035492 21636.0 350.046173 322722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113032 PEPMASS=348.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=VRIPABPTSRWHBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113032 SCANS=10598 57.975121 3006.0 88.945213 2386.0 104.299652 3148.0 136.226395 2635.0 149.046387 154976.0 152.028397 18079.0 162.001678 21621.0 164.998718 24467.0 165.011948 2720.0 165.041641 4915.0 169.983383 12594.0 179.003143 4794.0 180.010834 253027.0 181.0186 226896.0 193.018875 22455.0 195.03418 123845.0 197.978256 131158.0 221.013596 65759.0 274.049774 128317.0 290.031494 2856.0 305.02594 5922.0 346.042725 2763.0 348.032349 652388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113033 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=VRIPABPTSRWHBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113033 SCANS=10599 88.128609 2561.0 92.372009 3509.0 108.397293 2711.0 113.678574 3257.0 118.652397 4166.0 131.760574 2914.0 131.875717 2553.0 136.211304 3221.0 157.914459 2607.0 173.04303 6436.0 204.007706 35577.0 216.746216 2702.0 235.160034 2697.0 245.009827 5086.0 330.671356 2781.0 370.175446 3861.0 371.517517 6257.0 372.028381 2736991.0 374.484711 2694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113034 PEPMASS=347.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[d]1,3-dioxolan-5-yl)-4-(4-methoxyphenyl)-2-oxohydropyridine-3-carb onitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)nc(O)c2C#N)cc1 INCHI=InChI=1S/C20H14N2O4/c1-24-14-5-2-12(3-6-14)15-9-17(22-20(23)16(15)10-21)13-4-7-18-19(8-13)26-11-25-18/h2-9H,11H2,1H3,(H,22,23) INCHIAUX=RGYOJPRQLDKJGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113034 SCANS=10600 66.125267 2653.0 76.302803 2929.0 80.948151 3406.0 154.947861 3279.0 168.051682 2990.0 169.868759 2915.0 225.066162 48934.0 233.323792 2583.0 261.102417 4767.0 271.087036 10566.0 271.896332 2778.0 274.074951 6366.0 276.087952 3714.0 289.097107 92124.0 299.080566 36898.0 302.069672 5486.0 304.083618 167706.0 317.091309 51861.0 319.108276 4684.0 324.159363 3077.0 329.090759 14738.0 332.078735 245731.0 347.102356 3176879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113035 PEPMASS=345.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[d]1,3-dioxolan-5-yl)-4-(4-methoxyphenyl)-2-oxohydropyridine-3-carb onitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)nc(O)c2C#N)cc1 INCHI=InChI=1S/C20H14N2O4/c1-24-14-5-2-12(3-6-14)15-9-17(22-20(23)16(15)10-21)13-4-7-18-19(8-13)26-11-25-18/h2-9H,11H2,1H3,(H,22,23) INCHIAUX=RGYOJPRQLDKJGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113035 SCANS=10601 77.522812 3044.0 82.402092 3396.0 84.670059 2826.0 86.959534 3245.0 86.985863 2964.0 92.378227 2636.0 92.38427 3095.0 118.766747 3122.0 121.832336 2650.0 130.992722 4484.0 136.212631 3109.0 192.989456 5119.0 211.844437 3594.0 248.94342 2825.0 274.076355 5060.0 280.983307 350940.0 300.991302 3939.0 302.069977 166199.0 304.983856 33287.0 315.077972 5469.0 316.084503 10839.0 317.092957 87415.0 324.991425 21363.0 330.065063 500548.0 344.990204 69597.0 345.088531 2381115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113036 PEPMASS=369.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[d]1,3-dioxolan-5-yl)-4-(4-methoxyphenyl)-2-oxohydropyridine-3-carb onitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)nc(O)c2C#N)cc1 INCHI=InChI=1S/C20H14N2O4/c1-24-14-5-2-12(3-6-14)15-9-17(22-20(23)16(15)10-21)13-4-7-18-19(8-13)26-11-25-18/h2-9H,11H2,1H3,(H,22,23) INCHIAUX=RGYOJPRQLDKJGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113036 SCANS=10602 77.717239 2480.0 87.62027 2435.0 92.330719 2462.0 92.36396 2584.0 149.284317 2926.0 207.858246 2516.0 369.084412 1401897.0 387.096588 4704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113037 PEPMASS=425.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dipterocarpol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C INCHI=InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1 INCHIAUX=NJICGAVMYWKCMW-GWJXCKMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113037 SCANS=10603 55.054611 22710.0 57.070271 41618.0 67.054527 70200.0 69.070213 145922.0 71.049431 6786.0 71.085747 34200.0 74.679047 3128.0 79.054298 28897.0 81.070053 223724.0 83.049133 6320.0 83.085693 110818.0 85.064911 3220.0 85.101143 22741.0 91.054237 20260.0 93.069893 131634.0 95.085518 450560.0 97.065178 5698.0 97.101044 71524.0 99.080231 26403.0 104.285812 5312.0 105.069748 52631.0 107.085381 273717.0 109.065277 4058.0 109.101051 493830.0 111.080162 22512.0 111.116676 66189.0 113.095863 13859.0 118.653862 4344.0 119.085297 123129.0 119.094818 4294.0 121.101013 259014.0 123.080406 15356.0 123.116623 226589.0 123.123947 3194.0 125.095757 26194.0 125.132156 14293.0 127.111427 34426.0 131.08548 22603.0 133.101044 148606.0 134.108826 4152.0 135.080276 49324.0 135.116547 214781.0 137.095795 17856.0 137.132294 92407.0 139.111755 16686.0 143.085373 16524.0 145.101166 62145.0 147.116562 131919.0 149.096008 22534.0 149.132248 225917.0 151.111435 24255.0 151.147919 30240.0 153.12709 7420.0 154.330872 3680.0 157.100845 19503.0 159.116653 84842.0 161.095703 8545.0 161.132187 123982.0 163.111649 63781.0 163.147827 197095.0 165.126846 25659.0 165.162827 18433.0 169.100433 5715.0 171.11673 27505.0 173.131927 63560.0 175.005692 7616.0 175.111526 22647.0 175.147827 93837.0 176.984375 5200.0 177.127213 60109.0 177.163528 98845.0 179.142426 17664.0 179.179642 24196.0 183.116364 3734.0 185.131454 29175.0 187.111221 6209.0 187.147781 75786.0 189.127533 18849.0 189.163391 108278.0 191.000671 6976.0 191.142471 16328.0 191.160141 7081.0 191.179077 186287.0 193.15889 7322.0 193.194839 76423.0 197.132812 6523.0 199.147964 16083.0 201.128113 5589.0 201.163437 64945.0 203.144928 42342.0 203.179153 160154.0 205.136246 6248.0 205.158813 187326.0 205.194199 187319.0 207.174225 73878.0 207.208313 24857.0 211.147461 7404.0 213.163254 71796.0 215.143265 4699.0 215.179413 55716.0 217.1595 25678.0 217.194595 113804.0 219.174515 56893.0 219.210159 265317.0 221.189285 25553.0 225.163376 5182.0 227.179352 22929.0 229.194427 34827.0 231.173813 389320.0 231.21048 19433.0 233.189484 42424.0 233.225861 21863.0 239.17836 8024.0 241.194214 14980.0 243.174225 17941.0 243.209854 15235.0 245.189758 63196.0 245.223099 40723.0 247.20549 13986.0 247.242188 24853.0 253.194931 16699.0 255.20993 7930.0 257.189514 87861.0 257.224884 21070.0 259.205872 12865.0 259.238251 6127.0 261.224152 4360.0 261.257324 25917.0 267.21109 6252.0 269.225281 22401.0 271.205353 153709.0 271.240448 21281.0 273.223022 10743.0 273.256622 25846.0 275.237885 6041.0 281.22522 7290.0 283.240967 5145.0 285.220917 15173.0 287.239807 8079.0 287.272797 37518.0 289.252991 4539.0 295.240112 15423.0 297.256653 34230.0 299.236053 61994.0 299.27243 26369.0 301.252777 4184.0 301.290283 6899.0 311.271698 15227.0 313.25119 35543.0 313.2883 19909.0 315.266693 51448.0 323.274719 5539.0 325.288147 23014.0 327.266754 4608.0 329.282928 17351.0 337.288361 13839.0 339.303864 22420.0 341.28183 8430.0 341.799683 3612.0 343.19339 18937.0 343.297791 7415.0 351.30426 5692.0 355.295532 11641.0 357.221466 4398.0 361.204193 56385.0 367.333557 13136.0 369.315033 24160.0 379.214264 25456.0 383.328979 8066.0 384.219391 29276.0 397.222076 5420.0 397.382019 4254.0 402.231873 15892.0 407.303986 6752.0 407.366089 285544.0 425.207642 376192.0 425.376709 3258813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113038 PEPMASS=443.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dipterocarpol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C INCHI=InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1 INCHIAUX=NJICGAVMYWKCMW-GWJXCKMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113038 SCANS=10604 55.05479 3615.0 57.070549 3241.0 60.53867 2524.0 65.875862 2582.0 67.054512 25651.0 69.070236 27183.0 75.496223 3019.0 76.840424 2614.0 79.054359 3709.0 81.069992 40056.0 83.085587 14778.0 92.378883 3073.0 93.069817 17153.0 95.085609 77433.0 97.101067 2802.0 99.079887 3663.0 105.069923 13832.0 107.085373 36835.0 109.101089 208854.0 111.11689 5562.0 113.095947 11248.0 119.085411 24794.0 121.101021 51731.0 123.116837 30623.0 127.111656 47700.0 133.100967 26900.0 135.116806 39194.0 137.132446 23669.0 139.11174 5822.0 142.938126 4831.0 144.382599 2838.0 145.100723 5064.0 147.11644 40053.0 149.132294 47578.0 151.147751 5289.0 157.100281 3393.0 159.116074 4434.0 161.13237 27981.0 163.147903 23513.0 173.132248 5700.0 175.147919 38247.0 177.163666 67456.0 187.147888 14550.0 189.163345 48703.0 191.178925 58619.0 201.163544 17949.0 203.179352 57628.0 205.194275 29240.0 210.493408 3364.0 213.16391 4804.0 215.179077 16677.0 217.195129 22521.0 219.174133 3305.0 221.188095 3767.0 227.179642 3213.0 229.194611 13931.0 229.219894 3288.0 231.21019 18194.0 241.195099 3804.0 243.211304 4769.0 255.210846 4014.0 257.226715 5901.0 259.239594 3216.0 269.22702 6358.0 271.240997 4943.0 283.244598 3627.0 297.257874 6320.0 299.272858 67850.0 313.28833 11707.0 315.269501 2809.0 317.283539 5693.0 325.288116 23216.0 337.288483 10295.0 343.298004 3256.0 357.224152 3523.0 407.366241 113669.0 409.060516 3543.0 425.376312 100250.0 443.204468 112689.0 443.387665 439935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113039 PEPMASS=255.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Ethyl-2'-deoxyuridine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17) INCHIAUX=XACKNLSZYYIACO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113039 SCANS=10605 55.161282 1967.0 57.75285 1986.0 63.66864 2039.0 83.72654 2323.0 117.652184 2653.0 124.983727 4029.0 139.051224 38711.0 159.868774 2147.0 165.06694 47121.0 186.92926 4899.0 187.059448 2974.0 209.979492 5070.0 212.093964 7679.0 234.299454 2260.0 241.946259 2566.0 254.906555 13874.0 254.938934 8174.0 255.098648 715867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113040 PEPMASS=301.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Ethyl-2'-deoxyuridine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17) INCHIAUX=XACKNLSZYYIACO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113040 SCANS=10606 52.439499 2146.0 66.746094 2572.0 67.756157 2172.0 70.910217 2323.0 86.518181 2239.0 91.825043 2237.0 106.323959 2486.0 118.65905 2567.0 120.940163 2211.0 139.051453 13596.0 164.927383 29875.0 165.066788 13206.0 174.822937 2325.0 232.924881 29101.0 235.30777 2488.0 254.906616 13825.0 255.098785 1115597.0 301.102814 5298.0 386.088409 2553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113041 PEPMASS=279.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Ethyl-2'-deoxyuridine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17) INCHIAUX=XACKNLSZYYIACO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113041 SCANS=10607 56.306389 2335.0 59.832401 2504.0 82.389931 2866.0 83.649048 2626.0 84.147362 2850.0 92.367012 2813.0 93.544037 2361.0 139.036301 51698.0 149.023071 5340.0 152.52475 2509.0 163.047562 692824.0 181.057648 4779.0 197.022812 3206.0 204.075058 2670.0 212.517975 3224.0 215.033447 37724.0 225.123016 2927.0 233.044724 21617.0 238.048798 26490.0 256.022705 35252.0 256.058899 11327.0 279.094543 2053162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113042 PEPMASS=455.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Amethopterin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) INCHIAUX=FBOZXECLQNJBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113042 SCANS=10608 66.554138 3135.0 77.616676 3438.0 92.373619 3635.0 112.667526 3058.0 118.641487 3481.0 133.049759 3894.0 134.059937 835718.0 147.560638 3033.0 175.072495 920308.0 176.080368 59347.0 177.088364 56621.0 189.050308 3498.0 308.124817 3115682.0 317.481842 3350.0 322.611267 3400.0 326.136017 32724.0 455.177917 1883953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113043 PEPMASS=453.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Amethopterin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) INCHIAUX=FBOZXECLQNJBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113043 SCANS=10609 50.647991 2514.0 59.388161 2449.0 60.695358 2302.0 78.441032 2287.0 88.968742 2591.0 92.38961 2736.0 112.98542 11363.0 118.670189 2902.0 119.035454 2702.0 120.045021 5599.0 123.317482 2934.0 128.034973 15564.0 132.044128 10536.0 133.051666 2790.0 149.047623 6351.0 149.071533 13484.0 150.055786 12358.0 157.038956 4525.0 161.072113 10676.0 173.057602 18077.0 174.065887 62726.0 175.072876 11624.0 189.102692 4184.0 191.118622 30635.0 206.055695 17990.0 217.097809 19396.0 234.100677 12239.0 235.107986 40625.0 238.109467 15745.0 250.195068 2979.0 280.130249 4951.0 281.115784 12664.0 282.099915 14994.0 324.121094 204473.0 367.155426 20179.0 391.161743 3251.0 392.1474 12459.0 409.173645 46832.0 423.634094 3024.0 435.152924 38981.0 453.163727 904270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113044 PEPMASS=228.093 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Amethopterin CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) INCHIAUX=FBOZXECLQNJBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113044 SCANS=10610 51.70652 2202.0 57.0704 2269.0 60.04496 2440.0 73.949493 2262.0 82.395149 2123.0 82.976967 2511.0 84.044571 75343.0 92.374107 3076.0 102.05497 45964.0 104.282433 3121.0 105.934593 3171.0 128.950424 5147.0 130.049835 61649.0 132.044662 5189.0 133.051987 9359.0 134.059952 48136.0 137.047867 3046.0 146.960892 4181.0 148.060242 79736.0 154.566269 994549.0 155.067657 75958.0 157.957291 2421.0 157.97139 2475.0 163.939514 20124.0 174.513702 2376.0 175.072235 69357.0 176.080124 29481.0 177.087509 4403.0 181.950577 12017.0 185.402115 2134.0 186.956085 15764.0 209.150757 2161.0 228.231949 91931.0 308.124939 95623.0 309.127075 4694.0 326.134979 31181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113045 PEPMASS=383.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-butoxyphenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1 INCHI=InChI=1S/C20H18N2O6/c1-2-3-11-27-15-9-7-13(8-10-15)18-16(20(24)28-21-18)12-14-5-4-6-17(19(14)23)22(25)26/h4-10,12,23H,2-3,11H2,1H3/b16-12- INCHIAUX=NPDNREXJGARUMP-VBKFSLOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113045 SCANS=10611 51.040119 2520.0 57.067799 2501.0 57.070641 13746.0 57.785992 2421.0 63.16029 3043.0 65.038963 11880.0 104.278214 3396.0 121.02829 1467212.0 177.090744 3352177.0 185.385986 3095.0 210.475021 4509.0 220.171097 3015.0 282.73819 2851.0 309.049774 4626.0 365.113434 5309.0 383.12146 4871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113046 PEPMASS=381.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-butoxyphenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1 INCHI=InChI=1S/C20H18N2O6/c1-2-3-11-27-15-9-7-13(8-10-15)18-16(20(24)28-21-18)12-14-5-4-6-17(19(14)23)22(25)26/h4-10,12,23H,2-3,11H2,1H3/b16-12- INCHIAUX=NPDNREXJGARUMP-VBKFSLOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113046 SCANS=10612 73.959396 3945.0 92.387154 4927.0 107.994568 3606.0 118.029861 38605.0 131.100647 3040.0 134.730469 3752.0 146.02417 3944.0 162.019531 107550.0 176.02272 1292035.0 178.01387 5811.0 193.087646 3241.0 253.593307 3449.0 279.042358 12829.0 296.045074 38820.0 307.035522 30230.0 323.03244 4093.0 324.038635 128924.0 353.114319 782365.0 379.166473 3639.0 381.109406 4099706.0 383.072235 3126.0 420.402588 3564.0 482.81842 3314.0 752.68396 3007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113047 PEPMASS=405.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-butoxyphenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1 INCHI=InChI=1S/C20H18N2O6/c1-2-3-11-27-15-9-7-13(8-10-15)18-16(20(24)28-21-18)12-14-5-4-6-17(19(14)23)22(25)26/h4-10,12,23H,2-3,11H2,1H3/b16-12- INCHIAUX=NPDNREXJGARUMP-VBKFSLOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113047 SCANS=10613 66.740196 2562.0 73.9487 2559.0 80.947952 2499.0 82.396278 2979.0 86.411453 2343.0 92.371513 2395.0 104.282692 2434.0 121.028313 4740.0 177.090836 5793.0 377.774231 2425.0 405.105316 186040.0 405.170654 9630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113048 PEPMASS=544.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H25BrClNO5/c1-4-34-21-12-16(9-18(27)25(21)31)23-22(26(32)33-3)13(2)29-19-10-15(11-20(30)24(19)23)14-5-7-17(28)8-6-14/h5-9,12,15,23,29,31H,4,10-11H2,1-3H3 INCHIAUX=QFFUMWYJDFGFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113048 SCANS=10614 78.918663 1357804.0 83.20681 3450.0 89.295563 3379.0 112.987167 3582.0 114.568459 3676.0 115.588226 3808.0 145.614578 3937.0 149.048447 6141.0 164.071503 150547.0 182.051865 3523.0 185.932053 613237.0 186.939819 388270.0 201.927109 18304.0 203.057861 7165.0 212.161835 5305.0 214.971283 256265.0 216.066269 158478.0 252.058838 17288.0 254.038651 3803.0 258.068848 8722.0 268.054108 5949.0 270.068512 27340.0 272.047302 13374.0 284.085999 8080.0 296.049042 14090.0 298.028717 5474.0 300.044281 4592.0 300.079468 17962.0 300.843048 3871.0 303.803284 3650.0 310.062622 4459.0 313.051392 113155.0 326.058441 7211.0 328.074493 686407.0 375.06897 8107.0 376.079773 4599.0 378.97403 4158.0 403.06131 31810.0 404.067352 7785.0 435.088287 15315.0 436.101105 4147.0 453.985718 7443.0 456.001282 65964.0 465.987213 7479.0 467.964264 39028.0 481.982819 5115.0 499.991699 15092.0 512.024841 29475.0 515.014282 15483.0 544.053955 7264584.0 628.608582 4177.0 969.417847 5099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113049 PEPMASS=546.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H25BrClNO5/c1-4-34-21-12-16(9-18(27)25(21)31)23-22(26(32)33-3)13(2)29-19-10-15(11-20(30)24(19)23)14-5-7-17(28)8-6-14/h5-9,12,15,23,29,31H,4,10-11H2,1-3H3 INCHIAUX=QFFUMWYJDFGFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113049 SCANS=10615 95.091469 3441.0 99.855209 3540.0 104.281662 4208.0 112.010536 3469.0 116.253143 3982.0 118.649597 4519.0 131.146942 3675.0 137.844299 3687.0 145.312103 3984.0 149.046295 3582.0 158.059479 3828.0 160.039124 41100.0 164.070618 49517.0 186.055252 5968.0 190.086761 18437.0 192.065308 544714.0 210.213074 4011.0 218.081299 64944.0 257.06192 5146.0 270.068207 33283.0 271.074738 32065.0 298.0242 9042.0 298.0625 239314.0 312.078827 6440.0 328.540314 18027.0 330.088684 15019203.0 331.650116 14888.0 514.040222 74795.0 546.066467 327627.0 570.160828 4972.0 1096.371216 4428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113050 PEPMASS=590.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H25BrClNO5/c1-4-34-21-12-16(9-18(27)25(21)31)23-22(26(32)33-3)13(2)29-19-10-15(11-20(30)24(19)23)14-5-7-17(28)8-6-14/h5-9,12,15,23,29,31H,4,10-11H2,1-3H3 INCHIAUX=QFFUMWYJDFGFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113050 SCANS=10616 82.412209 3898.0 92.393959 3722.0 112.985573 19633.0 129.189331 2608.0 157.995117 2672.0 180.972092 2738.0 185.932068 6159.0 186.940201 4162.0 187.930191 10072.0 188.938309 5803.0 207.685349 16854.0 248.960083 2967.0 249.964706 4903.0 303.22522 3845.0 317.952209 3651.0 328.07428 14583.0 372.097656 10738.0 385.943481 2986.0 413.079193 2848.0 458.645905 3326.0 544.053955 145705.0 590.077637 198487.0 602.4422 3037.0 928.970642 3196.0 1112.226685 3026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113051 PEPMASS=568.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H25BrClNO5/c1-4-34-21-12-16(9-18(27)25(21)31)23-22(26(32)33-3)13(2)29-19-10-15(11-20(30)24(19)23)14-5-7-17(28)8-6-14/h5-9,12,15,23,29,31H,4,10-11H2,1-3H3 INCHIAUX=QFFUMWYJDFGFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113051 SCANS=10617 118.6493 3472.0 126.109352 3241.0 208.540726 13520.0 218.709885 3351.0 251.06076 3895.0 278.114655 3294.0 330.088196 19687.0 332.085602 14791.0 345.040283 3077.0 511.064789 3352.0 568.049133 3422751.0 586.060425 26184.0 588.557007 12228.0 609.075623 178573.0 628.111023 4706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113052 PEPMASS=408.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12 INCHI=InChI=1S/C21H21N3O3/c1-2-12-22-21(27)17-13-20(26)24(18-11-7-6-10-16(17)18)14-19(25)23-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,22,27)(H,23,25) INCHIAUX=KADXMZDVLNWDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113052 SCANS=10618 66.095268 2394.0 77.106003 2418.0 87.976158 2496.0 92.050247 9750.0 92.37487 2730.0 96.056923 2442.0 130.066254 14509.0 132.044983 5852.0 144.045334 21349.0 158.048325 4874.0 158.060898 24247.0 160.040298 16773.0 176.071686 10043.0 184.039734 9740.0 199.123886 70231.0 201.103348 5702.0 202.051407 4948.0 213.103195 41269.0 215.118576 4953.0 229.097061 23896.0 231.113541 3350.0 243.113724 16624.0 245.093506 11045.0 269.093323 20828.0 275.103668 10435.0 277.097809 123323.0 296.180573 2254.0 362.151001 754649.0 408.156128 3741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113053 PEPMASS=362.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12 INCHI=InChI=1S/C21H21N3O3/c1-2-12-22-21(27)17-13-20(26)24(18-11-7-6-10-16(17)18)14-19(25)23-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,22,27)(H,23,25) INCHIAUX=KADXMZDVLNWDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113053 SCANS=10619 92.050529 51940.0 104.289757 3034.0 115.055 3361.0 116.050522 29154.0 118.029663 2762.0 118.660294 3313.0 128.040527 4059.0 128.050476 89159.0 130.066208 119979.0 131.40538 3000.0 132.045502 30873.0 134.061752 4202.0 140.771301 3089.0 142.029709 13374.0 142.06601 11453.0 144.045303 127317.0 144.0811 4018.0 146.024658 3396.0 154.276184 3079.0 156.069138 30343.0 157.076675 16803.0 158.047852 75662.0 158.060806 196513.0 160.040222 170941.0 169.076935 3861.0 170.726013 3634.0 172.039764 14096.0 174.054947 4070.0 176.071625 78048.0 183.092117 5266.0 184.04007 63196.0 197.107803 37546.0 199.123932 320902.0 201.10321 152407.0 202.050735 64312.0 211.171326 4347.0 213.103104 221289.0 215.118317 42876.0 229.09787 225065.0 231.113739 6592.0 243.113739 121695.0 245.092987 140670.0 263.87619 2552.0 269.092957 161107.0 275.069153 4922.0 275.103516 151535.0 277.0979 1039609.0 287.103729 12860.0 321.087616 17415.0 362.150909 1717745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113054 PEPMASS=386.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12 INCHI=InChI=1S/C21H21N3O3/c1-2-12-22-21(27)17-13-20(26)24(18-11-7-6-10-16(17)18)14-19(25)23-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,22,27)(H,23,25) INCHIAUX=KADXMZDVLNWDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113054 SCANS=10620 63.024052 2559.0 70.680611 2530.0 82.388191 3424.0 92.366547 2698.0 102.458397 2596.0 105.070007 2924.0 118.640984 3128.0 130.009827 2785.0 167.433411 2667.0 215.411896 3305.0 228.23732 3446.0 237.566391 2916.0 243.112137 5234.0 271.106873 4703.0 293.088898 4596.0 300.087646 3656.0 339.619476 2845.0 344.608124 5743.0 345.106812 2902.0 353.607208 5345.0 354.111664 5616.0 368.135742 22225.0 386.146973 4204395.0 400.607727 2848.0 404.156891 10715.0 408.127228 4121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113055 PEPMASS=364.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12 INCHI=InChI=1S/C21H21N3O3/c1-2-12-22-21(27)17-13-20(26)24(18-11-7-6-10-16(17)18)14-19(25)23-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,22,27)(H,23,25) INCHIAUX=KADXMZDVLNWDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113055 SCANS=10621 78.001022 2845.0 82.384644 3093.0 82.544777 2218.0 98.922401 2464.0 115.963432 2368.0 122.392197 2604.0 130.065186 17522.0 146.059952 15551.0 157.947876 3406.0 158.060211 32395.0 231.112534 30293.0 243.112549 296748.0 271.10733 1036091.0 284.137878 6126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113056 PEPMASS=181.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-CHLOROCINNAMIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(Cl)cc1 INCHI=InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+ INCHIAUX=GXLIFJYFGMHYDY-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113056 SCANS=10622 53.66592 2339.0 63.131481 2336.0 68.995537 17189.0 82.453773 2667.0 83.075233 2303.0 84.990753 2525.0 86.98642 25456.0 92.437912 2380.0 92.919884 3126.0 92.99366 36607.0 112.98568 170505.0 136.910416 11337.0 136.983612 223543.0 137.016327 200596.0 153.011002 25041.0 155.02681 2245.0 180.973755 59712.0 180.989746 60439.0 181.006516 340619.0 182.114532 2441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113057 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-amino-2-phenylacetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(N)c1ccccc1 INCHI=InChI=1S/C9H11NO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,10H2,1H3 INCHIAUX=BHFLUDRTVIDDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113057 SCANS=10623 51.023529 4284.0 55.157471 3257.0 73.390732 3789.0 74.096512 3614.0 74.27018 3402.0 77.038841 8919.0 79.054176 7584.0 83.929939 18597.0 89.039146 3446.0 90.046494 6547.0 91.054199 110561.0 92.372742 4242.0 93.069931 43015.0 101.940071 4979.0 105.033562 18264.0 106.064987 551500.0 119.95092 4721.0 120.057137 3520.0 121.064659 9377208.0 124.956627 3526.0 134.035919 7760.0 142.966721 299262.0 144.734009 3116.0 149.059509 8430674.0 165.982361 24968.0 166.070114 6405.0 166.08606 196513.0 167.069855 27167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113058 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1602917 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-PRRLNRMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113058 SCANS=10624 65.002792 12722.0 66.747917 3087.0 67.352997 2593.0 70.670837 2612.0 74.082527 2684.0 92.937881 2938.0 107.013847 54386.0 109.029617 21809.0 125.024223 49634.0 135.044937 539893.0 149.023422 4159.0 151.003418 1280026.0 151.929092 2898.0 161.024536 11911.0 165.019104 6868.0 169.014511 5831.0 175.003372 109904.0 177.019089 5947.0 193.014282 24711.0 205.013565 6610.0 212.003281 4570.0 217.013672 3915.0 269.045197 14713.0 287.055939 3136585.0 311.055237 22157.0 313.056519 19184.0 329.068359 12503.0 449.109039 501491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113059 PEPMASS=451.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1602917 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-PRRLNRMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113059 SCANS=10625 55.147621 2552.0 55.528351 2128.0 67.394836 2422.0 76.011398 2660.0 85.028503 6111.0 111.008102 5959.0 115.70047 2556.0 117.1931 3141.0 145.029358 4824.0 153.018295 121723.0 163.038956 168556.0 171.028976 12665.0 179.033813 25239.0 187.03772 4160.0 195.028839 15928.0 221.220459 2537.0 221.244507 3015.0 271.060272 4569.0 289.070404 999733.0 301.068909 3823.0 331.080994 4339.0 355.080078 4378.0 366.444855 2587.0 367.079926 2952.0 385.089813 3011.0 397.088531 3377.0 415.101501 4667.0 433.11438 6316.0 451.122192 52837.0 451.206299 8515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113060 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1602917 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-PRRLNRMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113060 SCANS=10626 55.0182 3150.0 73.95314 3397.0 81.873909 2845.0 87.047523 2635.0 90.068466 3160.0 106.094803 2867.0 115.508476 2964.0 118.651253 3271.0 121.02874 4684.0 189.773682 2633.0 208.11969 10893.0 219.02832 6271.0 261.037781 2837.0 267.064636 4180.0 271.059265 27683.0 281.080444 12234.0 283.059814 402389.0 295.059723 29640.0 295.094116 4282.0 307.060944 4072.0 309.037689 7118.0 309.075165 82630.0 313.070343 427711.0 321.078278 4623.0 323.090973 75067.0 333.075195 18752.0 337.070129 278215.0 349.070221 64675.0 351.086426 16167.0 355.081024 16410.0 361.069763 57175.0 367.080963 219400.0 379.08078 148240.0 385.090973 3349.0 397.091278 180236.0 415.037628 6960.0 415.102081 309941.0 433.112549 700028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113061 PEPMASS=485.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1602917 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-PRRLNRMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113061 SCANS=10627 51.777069 2591.0 53.786518 2430.0 57.857861 2258.0 58.249439 2761.0 59.655472 2448.0 67.871933 2509.0 73.83316 2270.0 73.969177 2747.0 74.203468 2385.0 96.927513 2463.0 104.315666 3392.0 117.082733 2671.0 118.678947 2732.0 135.044952 37399.0 151.003601 112821.0 154.678894 2606.0 175.003418 5714.0 196.515625 2561.0 240.990707 2602.0 272.43927 2533.0 287.056183 297446.0 449.109009 187860.0 449.164978 3276.0 485.085785 9953.0 512.904846 2958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113062 PEPMASS=584.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl -5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H34BrNO6/c1-6-16(3)38-30(35)26-17(4)32-23-13-19(18-8-10-21(36-5)11-9-18)14-24(33)28(23)27(26)20-12-22(31)29(34)25(15-20)37-7-2/h8-12,15-16,19,27,32,34H,6-7,13-14H2,1-5H3 INCHIAUX=PGYQQEYWYHVHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113062 SCANS=10628 92.377403 6689.0 104.286133 5144.0 118.654373 4556.0 126.179314 3787.0 150.055069 25301.0 157.972809 4307.0 176.070755 14316.0 177.093277 4553.0 178.049774 864576.0 204.065506 98463.0 207.876663 7315.0 207.900925 18110.0 209.978622 5043.0 222.07576 8242.0 267.127075 5244.0 270.112946 5092.0 296.092072 5161.0 297.099182 7454.0 311.258636 3273.0 312.122559 5339701.0 343.240204 4625.0 353.157623 6126.0 368.185242 6858899.0 376.018738 8668.0 510.090515 179972.0 528.087891 5048.0 584.163513 717060.0 977.53363 4124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113063 PEPMASS=582.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl -5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H34BrNO6/c1-6-16(3)38-30(35)26-17(4)32-23-13-19(18-8-10-21(36-5)11-9-18)14-24(33)28(23)27(26)20-12-22(31)29(34)25(15-20)37-7-2/h8-12,15-16,19,27,32,34H,6-7,13-14H2,1-5H3 INCHIAUX=PGYQQEYWYHVHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113063 SCANS=10629 53.325771 3076.0 54.198811 3260.0 59.468781 3319.0 68.997803 5837.0 70.113968 4589.0 78.918579 1354749.0 87.119301 3296.0 96.64193 4303.0 118.680099 5945.0 134.781921 3397.0 148.039932 3999.0 158.062775 4683.0 174.95607 5208.0 185.932144 603641.0 186.93988 364557.0 201.927841 8103.0 206.118103 20741.0 208.155899 9929.0 214.971329 211064.0 238.05098 5339.0 240.067078 4184.0 242.943054 5791.0 250.087082 20220.0 251.09819 4575.0 254.084808 4973.0 255.090424 4648.0 258.113556 24591.0 264.102905 28234.0 266.118347 102507.0 268.097321 19450.0 280.097382 12617.0 294.076019 5036.0 303.258179 4384.0 309.100922 13965.0 310.109436 8351.0 310.930511 5277.0 336.122589 17506.0 350.140442 5734.0 351.146973 21027.0 366.171021 266410.0 371.11795 7541.0 452.048615 14284.0 464.015259 6548.0 478.026917 4384.0 508.077759 17373.0 546.054749 26627.0 553.114014 6750.0 575.881226 3961.0 582.150146 4184859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113064 PEPMASS=606.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl -5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H34BrNO6/c1-6-16(3)38-30(35)26-17(4)32-23-13-19(18-8-10-21(36-5)11-9-18)14-24(33)28(23)27(26)20-12-22(31)29(34)25(15-20)37-7-2/h8-12,15-16,19,27,32,34H,6-7,13-14H2,1-5H3 INCHIAUX=PGYQQEYWYHVHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113064 SCANS=10630 290.114838 75405.0 308.124908 21950.0 334.104797 87146.0 374.201385 4242.0 550.083801 186096.0 591.115173 8037.0 606.145752 5548904.0 624.159424 5063.0 647.172668 82762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113065 PEPMASS=628.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl -5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H34BrNO6/c1-6-16(3)38-30(35)26-17(4)32-23-13-19(18-8-10-21(36-5)11-9-18)14-24(33)28(23)27(26)20-12-22(31)29(34)25(15-20)37-7-2/h8-12,15-16,19,27,32,34H,6-7,13-14H2,1-5H3 INCHIAUX=PGYQQEYWYHVHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113065 SCANS=10631 104.301392 3462.0 112.985123 3856.0 136.23291 3227.0 185.931717 13136.0 186.939148 4874.0 280.139099 3019.0 287.969879 3345.0 293.533813 2910.0 355.960815 3607.0 366.173492 5202.0 395.378998 2869.0 401.209015 2699.0 491.935852 3429.0 582.14978 186315.0 857.615234 4174.0 1276.912476 3824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113066 PEPMASS=245.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(5-deoxypentofuranosyl)-5-fluoropyrimidine-2,4(1h,3h)-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cc(F)c(O)nc2=O)C(O)C1O INCHI=InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16) INCHIAUX=ZWAOHEXOSAUJHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113066 SCANS=10632 62.00428 4750.0 65.997978 3392.0 67.118523 2239.0 70.029518 9226.0 71.232224 2509.0 80.013771 2817.0 82.029457 2470.0 84.025398 73350.0 92.050278 2438.0 92.926132 2220.0 94.030022 2962.0 100.0205 2606.0 101.00441 5576.0 108.009064 85572.0 114.933777 3157.0 126.019577 12866.0 128.015305 90194.0 129.010544 329615.0 138.054749 2610.0 151.014313 3744.0 158.360367 2200.0 171.02095 209427.0 173.434326 2434.0 182.046494 2920.0 183.567078 2295.0 202.051865 51979.0 211.948135 3288.0 245.0578 784846.0 277.334869 2456.0 290.617828 2280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113067 PEPMASS=491.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(5-deoxypentofuranosyl)-5-fluoropyrimidine-2,4(1h,3h)-dione CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cc(F)c(O)nc2=O)C(O)C1O INCHI=InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16) INCHIAUX=ZWAOHEXOSAUJHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113067 SCANS=10633 55.17569 2373.0 60.72187 2704.0 66.764099 2758.0 81.50705 2743.0 82.422348 3293.0 90.368446 2696.0 104.319092 4255.0 129.010788 3026.0 158.017776 2746.0 219.098099 2883.0 228.194534 3073.0 235.294907 2552.0 245.058228 51248.0 267.033966 2467.0 513.480957 2564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113068 PEPMASS=189.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peganole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1c2ccccc2N=C2CCCN21 INCHI=InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2 INCHIAUX=RDWJAMWCGSWTQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113068 SCANS=10634 68.049797 11353.0 70.065437 655997.0 77.039597 7745.0 104.282143 9057.0 110.09523 6224.0 120.044289 1924787.0 136.20903 6773.0 144.08046 9933.0 154.065475 24073.0 161.107224 249975.0 161.121658 10574.0 171.091614 146692.0 172.075851 120743.0 189.101944 33189042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113069 PEPMASS=435.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c1 INCHI=InChI=1S/C24H25N3O3S/c1-31-18-9-7-8-17(14-18)25-22(28)16-27-21-11-4-3-10-19(21)20(15-23(27)29)24(30)26-12-5-2-6-13-26/h3-4,7-11,14-15H,2,5-6,12-13,16H2,1H3,(H,25,28) INCHIAUX=CMMYILNENRIANN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113069 SCANS=10635 51.48135 2409.0 61.043739 2859.0 69.070091 5376.0 71.09111 2829.0 80.376991 2616.0 84.080948 3532.0 85.091148 2745.0 98.096519 50068.0 112.075752 37475.0 128.368317 2743.0 145.236099 2614.0 155.509308 2612.0 158.059738 13536.0 186.055267 59958.0 213.066467 3315.0 225.138 32076.0 241.132095 6036.0 257.128326 141017.0 269.128265 802313.0 297.123199 2404483.0 310.154877 26931.0 435.164703 30100.0 435.235474 15233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113070 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lupinidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113070 SCANS=10636 57.522469 2524.0 58.960892 14312.0 62.718948 2726.0 66.747917 2663.0 92.385063 2987.0 92.951263 2465.0 98.097076 3073.0 99.987259 24507.0 117.99733 18392.0 139.493515 2696.0 146.797211 2666.0 150.134018 2763.0 188.968872 3252.0 206.978851 4936.0 207.031494 3662.0 211.927109 11516.0 211.984604 6183.0 229.995193 4090.0 233.200882 10755.0 234.951279 110782.0 235.216507 4200877.0 252.961868 4380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113071 PEPMASS=118.112 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lupinidine CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113071 SCANS=10637 56.050079 11127.0 57.070419 14593.0 58.065571 50455.0 59.073441 53631.0 62.046299 6313.0 62.0499 159579.0 62.551552 3939.0 67.552269 6235.0 68.049744 3294.0 69.05764 5002.0 69.070168 4298.0 70.065582 11201.0 72.937668 3293.0 76.933167 44341.0 77.073151 21819.0 80.049606 3754.0 81.06987 3112.0 82.400513 2998.0 84.080811 37288.0 88.575127 3219.0 90.080917 2271141.0 90.582703 210375.0 93.411743 2728.0 94.065323 3884.0 94.943863 20628.0 95.08548 19901.0 95.583267 77936.0 96.084991 3396.0 97.088753 23225.0 98.096626 6573.0 99.086037 83352.0 104.096153 5565.0 104.289589 2487.0 108.08062 25904.0 109.598747 18748.0 110.096367 2855.0 110.594231 10271.0 117.779243 4132.0 117.959358 13735.0 118.086433 333318.0 118.112022 4520871.0 118.613739 647694.0 123.091476 144500.0 123.101913 3751.0 124.094948 4662.0 127.117264 2950.0 136.112076 5734.0 137.107361 133679.0 138.110382 5590.0 138.625076 21413.0 150.12767 35363.0 158.812729 2817.0 162.127609 11001.0 164.143402 6912.0 178.158752 17908.0 179.154144 87791.0 180.156387 3647.0 183.245636 2831.0 190.158264 22103.0 193.169647 275333.0 194.173615 27407.0 206.190887 5271.0 207.18515 6758.0 215.595215 2786.0 218.189957 45575.0 219.192856 5052.0 254.773468 2939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113072 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Prunin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113072 SCANS=10638 51.132549 3033.0 54.89497 2850.0 63.02354 4617.0 65.00296 15542.0 73.963379 3016.0 76.538147 3484.0 81.118599 3164.0 82.410156 3660.0 83.013657 16660.0 90.564453 3110.0 93.034508 113909.0 107.013893 76951.0 107.539497 3335.0 112.161659 3145.0 119.050278 347083.0 125.024391 20971.0 145.029343 4366.0 147.046036 3269.0 151.003799 914659.0 164.011703 6064.0 165.019653 38738.0 169.01416 23085.0 175.004227 52496.0 177.019531 115815.0 188.493561 3196.0 189.01767 3117.0 189.825974 3205.0 193.014648 31263.0 200.126343 3599.0 205.018295 3937.0 227.071625 25278.0 271.061554 5389142.0 285.078339 3792.0 295.060791 72190.0 313.072632 88766.0 325.072388 6688.0 415.102661 4582.0 433.115021 355962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113073 PEPMASS=435.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Prunin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113073 SCANS=10639 52.58849 3087.0 53.815331 2611.0 61.013008 3518.0 85.028519 25311.0 92.386276 3511.0 97.028183 6421.0 97.445824 2957.0 104.287949 3350.0 104.296791 3546.0 107.048943 12667.0 111.007736 4744.0 119.049271 14623.0 121.065193 3337.0 123.044006 17050.0 145.049286 7489.0 147.044098 433599.0 151.039337 4428.0 153.01825 660039.0 171.028549 34707.0 179.034393 12903.0 189.05455 5757.0 195.029144 6264.0 219.029663 3312.0 231.06546 7341.0 255.064346 3242.0 273.075531 4382619.0 274.249542 3142.0 315.084473 3183.0 339.086151 4564.0 399.105408 5453.0 435.127747 85589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113074 PEPMASS=469.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Prunin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113074 SCANS=10640 53.419701 2162.0 65.446381 2242.0 70.759659 2137.0 74.743332 2471.0 81.857391 2834.0 92.3983 3320.0 93.034531 2694.0 104.306709 3267.0 119.050133 11501.0 136.238693 3075.0 151.003876 34871.0 192.686264 2795.0 215.83345 2631.0 271.06131 411230.0 291.725128 2556.0 337.147522 2596.0 433.113983 135669.0 469.089325 74217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113075 PEPMASS=457.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Prunin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113075 SCANS=10641 62.238529 2757.0 74.61705 2720.0 79.414658 2548.0 86.957077 2356.0 104.288239 3099.0 131.942368 2528.0 150.929443 2612.0 185.04039 3549.0 238.267731 2726.0 295.057953 5311.0 365.41037 2647.0 409.767853 2548.0 457.110199 1066363.0 475.107391 3825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113076 PEPMASS=478.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-cyclopropyl-3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1-methyl-2,4-dioxo -1,3-dihydropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C5CC5)nc4n(C)c3=O)c2c1 INCHI=InChI=1S/C25H23N3O7/c1-4-34-15-7-8-19-16(10-15)14(9-20(29)35-19)12-28-23(30)21-17(24(31)33-3)11-18(13-5-6-13)26-22(21)27(2)25(28)32/h7-11,13H,4-6,12H2,1-3H3 INCHIAUX=CRKXNURAOMSUMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113076 SCANS=10642 79.095818 3036.0 89.405563 4161.0 91.054443 14400.0 103.053787 5356.0 104.26519 3354.0 113.56987 3500.0 119.049133 45571.0 131.048874 4154.0 136.188782 4401.0 145.064667 26164.0 147.04393 719792.0 147.07959 34609.0 154.238876 3917.0 157.064743 6361.0 173.05957 724198.0 175.038879 132568.0 175.075119 401018.0 201.053467 62450.0 203.069611 405932.0 212.093674 5355.0 215.068878 4627.0 227.08223 6574.0 243.063705 20746.0 244.071136 28824.0 246.0867 89728.0 254.09021 4313.0 258.086548 13231.0 372.097168 14403.0 400.083282 15217.0 400.129456 35794.0 402.14444 21682.0 404.124542 3959.0 417.099274 6397.0 418.093506 4948.0 418.147736 6593.0 428.122925 245731.0 446.133881 3904882.0 464.145569 118424.0 465.336823 3913.0 465.41449 3836.0 478.160126 2714984.0 497.782074 3785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113077 PEPMASS=500.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-cyclopropyl-3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1-methyl-2,4-dioxo -1,3-dihydropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C5CC5)nc4n(C)c3=O)c2c1 INCHI=InChI=1S/C25H23N3O7/c1-4-34-15-7-8-19-16(10-15)14(9-20(29)35-19)12-28-23(30)21-17(24(31)33-3)11-18(13-5-6-13)26-22(21)27(2)25(28)32/h7-11,13H,4-6,12H2,1-3H3 INCHIAUX=CRKXNURAOMSUMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113077 SCANS=10643 71.117058 3196.0 101.654846 3364.0 104.282249 3518.0 108.795341 3435.0 110.799957 2891.0 307.120514 3567.0 334.684631 3379.0 471.104462 14193.0 500.142365 6572925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113078 PEPMASS=605.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(3,4,5-trimethoxyphenyl)carbonylamino]-N'-[(3,4,5-trimethoxyphenyl)carbonyl amino]nonane-1,9-diamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)CCCCCCCC(O)=NN=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C29H40N4O10/c1-38-20-14-18(15-21(39-2)26(20)42-5)28(36)32-30-24(34)12-10-8-7-9-11-13-25(35)31-33-29(37)19-16-22(40-3)27(43-6)23(17-19)41-4/h14-17H,7-13H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37) INCHIAUX=ARBSLXZFFDJTKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113078 SCANS=10644 50.507 3553.0 52.281891 3322.0 61.980911 3945.0 79.028801 3271.0 79.054314 18477.0 81.033661 5562.0 81.070084 4356.0 92.368248 6783.0 104.273987 4966.0 109.06456 17773.0 113.02327 5825.0 122.035767 6019.0 124.051804 16622.0 128.046371 13730.0 136.191467 3897.0 139.075226 40785.0 141.018036 13472.0 151.0383 5124.0 152.046494 49473.0 154.06218 19604.0 156.041367 24784.0 167.118118 8057.0 169.085678 16377.0 185.080566 4685.0 193.07251 4692.0 195.065048 4166627.0 209.091751 19243.0 210.07634 4751.0 227.102188 131752.0 280.209106 3989.0 333.180023 61848.0 361.174866 297367.0 379.185638 401016.0 393.211578 59372.0 403.148743 12277.0 421.16156 7263.0 569.26123 3881.0 587.272522 47213.0 605.280823 1301763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113079 PEPMASS=603.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(3,4,5-trimethoxyphenyl)carbonylamino]-N'-[(3,4,5-trimethoxyphenyl)carbonyl amino]nonane-1,9-diamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)CCCCCCCC(O)=NN=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C29H40N4O10/c1-38-20-14-18(15-21(39-2)26(20)42-5)28(36)32-30-24(34)12-10-8-7-9-11-13-25(35)31-33-29(37)19-16-22(40-3)27(43-6)23(17-19)41-4/h14-17H,7-13H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37) INCHIAUX=ARBSLXZFFDJTKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113079 SCANS=10645 55.663059 2865.0 104.290749 4641.0 118.658142 3448.0 132.463486 2986.0 138.03215 11583.0 139.003967 20781.0 139.040283 4808.0 149.024719 3038.0 153.018936 28727.0 153.055588 41379.0 166.027405 7047.0 178.052261 3278.0 179.022705 5526.0 180.017014 16368.0 180.03186 6447.0 181.025208 6162.0 181.050919 6445.0 194.045898 11614.0 195.040344 31053.0 196.048538 18025.0 197.044495 3107.0 201.148788 2909.0 209.092377 5666.0 210.064331 108735.0 211.060913 13094.0 225.088242 140549.0 239.103455 12228.0 251.066818 11290.0 286.131836 4071.0 321.145508 3392.0 333.146942 7293.0 335.15979 5995.0 345.14566 26773.0 347.124268 55836.0 349.178131 3432.0 362.147583 55512.0 363.154205 21558.0 377.171936 81432.0 391.193909 3324.0 406.187836 3179.0 449.201141 10201.0 571.240479 15535.0 588.246216 14928.0 603.267883 1346396.0 625.021301 3069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113080 PEPMASS=627.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(3,4,5-trimethoxyphenyl)carbonylamino]-N'-[(3,4,5-trimethoxyphenyl)carbonyl amino]nonane-1,9-diamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)CCCCCCCC(O)=NN=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C29H40N4O10/c1-38-20-14-18(15-21(39-2)26(20)42-5)28(36)32-30-24(34)12-10-8-7-9-11-13-25(35)31-33-29(37)19-16-22(40-3)27(43-6)23(17-19)41-4/h14-17H,7-13H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37) INCHIAUX=ARBSLXZFFDJTKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113080 SCANS=10646 52.586071 3858.0 58.040901 3786.0 64.934502 3458.0 70.415741 3795.0 75.050133 3494.0 84.565239 3383.0 152.25502 4766.0 191.032425 4400.0 191.090729 5262.0 195.065033 5832.0 203.031815 5935.0 206.126328 48070.0 207.110306 34660.0 210.109711 19588.0 211.093811 63903.0 231.074951 14772.0 234.074081 4130.0 248.076248 212025.0 262.092285 38473.0 263.753784 3645.0 290.087463 45826.0 303.09433 89529.0 304.103119 7726.0 309.245514 3721.0 317.113098 19127.0 322.078461 37186.0 331.126495 25135.0 339.04599 4415.0 345.139191 14399.0 356.122559 7888.0 359.155396 71305.0 370.134552 4915.0 397.185974 44691.0 399.17572 7368.0 400.1763 5339.0 401.166809 37126.0 415.194641 257712.0 416.179993 17453.0 418.194733 22520.0 419.178101 467131.0 609.248413 9363.0 612.244446 17163.0 623.19043 4186.0 627.262695 8628573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113081 PEPMASS=639.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(3,4,5-trimethoxyphenyl)carbonylamino]-N'-[(3,4,5-trimethoxyphenyl)carbonyl amino]nonane-1,9-diamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)CCCCCCCC(O)=NN=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C29H40N4O10/c1-38-20-14-18(15-21(39-2)26(20)42-5)28(36)32-30-24(34)12-10-8-7-9-11-13-25(35)31-33-29(37)19-16-22(40-3)27(43-6)23(17-19)41-4/h14-17H,7-13H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37) INCHIAUX=ARBSLXZFFDJTKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113081 SCANS=10647 65.851341 2359.0 66.132118 2759.0 70.873947 2661.0 76.586548 2783.0 92.377434 3496.0 103.572006 2504.0 104.286812 3652.0 210.065216 12197.0 225.088303 15557.0 288.660797 3139.0 347.125092 6177.0 603.267944 265642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113082 PEPMASS=426.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ace tamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H19ClFN3O3/c23-17-11-14(7-8-18(17)24)25-20(28)13-27-19-6-2-1-5-15(19)16(12-21(27)29)22(30)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28) INCHIAUX=LVNBSVSLPRTIHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113082 SCANS=10648 66.688393 2674.0 73.967278 3074.0 82.412292 2980.0 94.053123 2754.0 104.303612 3079.0 118.669601 2979.0 119.07737 2799.0 121.048698 2887.0 128.050751 300762.0 131.038193 5567.0 142.066223 27487.0 144.002396 179967.0 144.015259 6089.0 144.045837 11164.0 146.060944 3972.0 156.045593 31646.0 157.053497 181355.0 158.025391 20842.0 169.076859 7112.0 169.982361 5956.0 172.040848 34089.0 174.056335 15403.0 176.03566 4939.0 180.074142 3367.0 183.092926 21937.0 184.040695 291106.0 185.048615 19438.0 209.876129 3290.0 211.12439 46862.0 212.107666 12480.0 213.103653 52238.0 223.088089 14664.0 225.104126 16032.0 227.1194 129089.0 229.098846 10378.0 237.247421 3430.0 241.098526 315668.0 255.114166 214917.0 257.093689 83956.0 273.124481 4670.0 281.093353 208266.0 368.098694 4321.0 426.103363 2693986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113083 PEPMASS=428.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H19ClFN3O3/c23-17-11-14(7-8-18(17)24)25-20(28)13-27-19-6-2-1-5-15(19)16(12-21(27)29)22(30)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28) INCHIAUX=LVNBSVSLPRTIHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113083 SCANS=10649 51.31292 3166.0 55.054691 3410.0 61.99081 2709.0 66.072197 2835.0 70.012619 2829.0 70.065292 13740.0 82.065269 12225.0 82.402946 2929.0 84.080963 91812.0 98.060043 63623.0 130.06488 5763.0 156.044571 3713.0 157.975906 3240.0 158.059723 24274.0 160.075073 14108.0 169.075516 4382.0 186.054672 119841.0 188.070709 6902.0 211.122772 33470.0 213.065292 16620.0 220.467575 3177.0 227.117905 22990.0 243.112427 194339.0 246.039688 2987.0 255.112289 1180561.0 283.107208 3662380.0 284.435791 3439.0 296.138977 33851.0 320.232697 3856.0 428.114471 18483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113084 PEPMASS=450.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H19ClFN3O3/c23-17-11-14(7-8-18(17)24)25-20(28)13-27-19-6-2-1-5-15(19)16(12-21(27)29)22(30)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28) INCHIAUX=LVNBSVSLPRTIHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113084 SCANS=10650 75.179832 2526.0 83.10675 3191.0 92.376671 3236.0 255.111893 4365.0 283.108917 3887.0 304.294556 3270.0 366.773773 4197.0 450.09848 3844454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113085 PEPMASS=472.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ace tamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H19ClFN3O3/c23-17-11-14(7-8-18(17)24)25-20(28)13-27-19-6-2-1-5-15(19)16(12-21(27)29)22(30)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28) INCHIAUX=LVNBSVSLPRTIHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113085 SCANS=10651 51.383621 2561.0 51.751652 2215.0 52.649391 2218.0 60.54599 2907.0 73.964546 3490.0 82.40876 2631.0 103.430588 2222.0 105.518448 2566.0 108.614922 2562.0 157.991226 2934.0 181.645523 3017.0 293.927612 2453.0 422.054291 2871.0 426.102295 38020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113086 PEPMASS=420.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C25H29N3O3/c1-6-27(7-2)25(31)20-14-23(30)28(21-11-9-8-10-19(20)21)15-22(29)26-24-17(4)12-16(3)13-18(24)5/h8-14H,6-7,15H2,1-5H3,(H,26,29) INCHIAUX=VKBNAMMCTUJFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113086 SCANS=10652 53.66835 2715.0 64.808647 2613.0 69.449944 3646.0 70.065567 4549.0 83.060738 3369.0 86.096748 21353.0 92.374947 3849.0 94.552719 2683.0 100.075523 22244.0 104.281723 3441.0 118.119232 2719.0 118.506241 2795.0 119.936668 3078.0 157.052231 5029.0 158.05957 6012.0 158.096405 30705.0 184.099091 27017.0 185.106262 3671.0 186.054916 13670.0 213.137924 14822.0 216.08905 14511.0 218.108078 4301.0 223.567398 2695.0 229.133469 23395.0 245.128052 107849.0 246.104156 38453.0 257.128082 632991.0 285.122955 1813302.0 298.15506 18868.0 420.169434 39655.0 420.227997 15387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113087 PEPMASS=442.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C25H29N3O3/c1-6-27(7-2)25(31)20-14-23(30)28(21-11-9-8-10-19(20)21)15-22(29)26-24-17(4)12-16(3)13-18(24)5/h8-14H,6-7,15H2,1-5H3,(H,26,29) INCHIAUX=VKBNAMMCTUJFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113087 SCANS=10653 73.955521 2470.0 92.02137 2811.0 112.658546 2520.0 118.653801 4073.0 173.762787 2859.0 197.169022 3137.0 208.569839 5298.0 208.593063 5939.0 225.617661 3654.0 371.134308 20652.0 442.209412 4000205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113088 PEPMASS=418.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C25H29N3O3/c1-6-27(7-2)25(31)20-14-23(30)28(21-11-9-8-10-19(20)21)15-22(29)26-24-17(4)12-16(3)13-18(24)5/h8-14H,6-7,15H2,1-5H3,(H,26,29) INCHIAUX=VKBNAMMCTUJFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113088 SCANS=10654 54.705029 2661.0 58.47123 2021.0 66.748772 3602.0 68.588387 3115.0 73.500053 2496.0 82.407738 2309.0 104.284576 2725.0 104.293556 3501.0 128.050552 61282.0 129.325287 2299.0 130.024292 2429.0 134.097549 4782.0 142.065643 4576.0 144.045181 23311.0 146.961166 4433.0 156.045334 4083.0 157.052948 33954.0 158.024597 6078.0 166.44133 2346.0 172.041061 8851.0 174.055374 2915.0 176.035339 5495.0 184.04007 84723.0 184.056549 4302.0 186.092377 3313.0 201.103485 3242.0 212.071732 5000.0 212.125412 2436.0 213.139481 3321.0 215.119553 18769.0 225.104233 2686.0 229.133591 30455.0 243.114166 39903.0 247.457825 2297.0 249.387009 2401.0 257.129608 87441.0 259.109192 51143.0 283.109497 5074.0 319.146881 4770.0 347.17691 16214.0 418.213776 441994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113089 PEPMASS=447.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1 INCHI=InChI=1S/C25H26N4O4/c1-17(30)26-18-9-11-19(12-10-18)27-23(31)16-29-22-8-4-3-7-20(22)21(15-24(29)32)25(33)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,30)(H,27,31) INCHIAUX=YHSXVQSQYZIOCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113089 SCANS=10655 53.428921 2687.0 69.07019 11212.0 78.084068 3875.0 84.080948 7108.0 91.234467 3641.0 92.370682 3963.0 92.376663 4306.0 97.851433 3035.0 98.096519 94086.0 104.281174 3561.0 112.075577 41112.0 158.060074 18168.0 169.075302 5956.0 186.05481 79525.0 199.657944 3794.0 212.890167 3838.0 213.066086 12362.0 213.809341 3321.0 225.138077 49790.0 241.132584 14812.0 257.128265 208348.0 269.128174 1987188.0 297.123047 6481567.0 310.15509 46610.0 447.204346 53771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113090 PEPMASS=445.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1 INCHI=InChI=1S/C25H26N4O4/c1-17(30)26-18-9-11-19(12-10-18)27-23(31)16-29-22-8-4-3-7-20(22)21(15-24(29)32)25(33)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,30)(H,27,31) INCHIAUX=YHSXVQSQYZIOCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113090 SCANS=10656 80.265556 2277.0 114.48661 2641.0 118.665947 3217.0 120.465973 2613.0 128.050507 31630.0 133.040543 10228.0 133.661804 3521.0 135.327515 2485.0 148.744171 2863.0 149.072174 18289.0 157.053406 16142.0 157.989288 2959.0 175.051315 157441.0 184.04068 30086.0 241.135269 13900.0 255.113907 38421.0 269.129517 16014.0 295.108978 18213.0 445.188507 359252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113091 PEPMASS=469.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1 INCHI=InChI=1S/C25H26N4O4/c1-17(30)26-18-9-11-19(12-10-18)27-23(31)16-29-22-8-4-3-7-20(22)21(15-24(29)32)25(33)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,30)(H,27,31) INCHIAUX=YHSXVQSQYZIOCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113091 SCANS=10657 57.155312 2909.0 73.946281 3853.0 82.393677 2991.0 84.097107 3135.0 92.431419 3672.0 137.034622 2897.0 137.800949 2954.0 157.96138 3491.0 173.068207 28446.0 208.468842 14705.0 228.096909 3433.0 297.124939 14597.0 319.105103 112553.0 451.173492 135707.0 469.184326 6016217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113092 PEPMASS=491.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1 INCHI=InChI=1S/C25H26N4O4/c1-17(30)26-18-9-11-19(12-10-18)27-23(31)16-29-22-8-4-3-7-20(22)21(15-24(29)32)25(33)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,30)(H,27,31) INCHIAUX=YHSXVQSQYZIOCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113092 SCANS=10658 70.439888 2305.0 82.402061 2363.0 85.336197 2734.0 88.697388 2275.0 92.382683 2507.0 104.292152 4006.0 136.220886 2587.0 142.350098 2596.0 157.052948 3442.0 175.051605 37299.0 184.041077 4097.0 194.635712 2574.0 220.633469 2674.0 241.133835 3390.0 255.115479 3505.0 269.129578 3772.0 445.188812 124613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113093 PEPMASS=434.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothio pheno[2,3-b]pyridine-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24) INCHIAUX=JOTBQNZRZAUSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113093 SCANS=10659 66.382431 2672.0 66.386612 3060.0 68.293922 2873.0 77.482498 3126.0 126.733192 3311.0 189.011429 66002.0 191.026779 17016.0 217.006332 18080.0 221.037689 459450.0 223.053268 452835.0 245.080643 3423.0 249.03241 1107590.0 250.036362 3586.0 251.048798 12475.0 266.058868 224353.0 267.007355 4176.0 267.04007 63283.0 283.055695 3676.0 299.704559 2887.0 313.062988 5964.0 329.060425 6404.0 341.058807 6763.0 341.108093 3577.0 343.073456 21114.0 357.093262 11160.0 358.096039 5546.0 359.106659 49561.0 371.067902 11617.0 385.084961 43327.0 391.131744 4768.0 401.080109 5345.0 402.106537 18159.0 417.110626 2986598.0 434.137146 661037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113094 PEPMASS=432.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothio pheno[2,3-b]pyridine-5-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24) INCHIAUX=JOTBQNZRZAUSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113094 SCANS=10660 58.801411 2669.0 67.110367 2856.0 70.270416 2784.0 73.956223 3708.0 92.381721 3816.0 112.356819 2731.0 137.023972 3640.0 153.019882 4276.0 153.056168 3848.0 163.034027 2825.0 194.787033 3115.0 198.88353 2756.0 219.024338 4428.0 221.039169 70546.0 227.260315 2638.0 264.045013 252452.0 343.061951 4329.0 385.048096 4930.0 415.096771 48870.0 417.097107 21937.0 432.123749 2732529.0 433.109436 12251.0 433.815186 3016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113095 PEPMASS=456.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothio pheno[2,3-b]pyridine-5-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24) INCHIAUX=JOTBQNZRZAUSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113095 SCANS=10661 98.933517 2969.0 118.316307 2708.0 134.341309 2630.0 144.79744 2538.0 148.071991 2714.0 155.475296 2903.0 360.567169 2795.0 441.095215 6457.0 456.119232 2441180.0 474.131744 4512.0 481.110321 2696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113096 PEPMASS=468.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothio pheno[2,3-b]pyridine-5-carboxylate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24) INCHIAUX=JOTBQNZRZAUSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113096 SCANS=10662 66.356407 2212.0 82.402039 2386.0 92.383553 2629.0 101.907463 2698.0 136.213898 3483.0 213.485138 2380.0 306.901489 2902.0 432.123077 53707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113097 PEPMASS=431.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,4-dioxo(1,3-thiazol idin-3-yl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 INCHI=InChI=1S/C20H15ClN2O5S/c1-11-2-4-13(5-3-11)22-18(24)9-23-19(25)17(29-20(23)26)7-12-6-15-16(8-14(12)21)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24)/b17-7+ INCHIAUX=APMHZTZEODCILM-REZTVBANSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113097 SCANS=10663 52.824329 2666.0 90.976692 57088.0 104.284157 4215.0 108.080338 16453.0 112.681877 2558.0 113.772728 3003.0 136.209137 3455.0 158.964218 39535.0 170.554916 3296.0 182.966507 4769.0 196.016098 5998.0 204.994522 9462.0 206.001205 4149.0 209.953476 69454.0 209.9776 22247.0 210.285446 4010.0 210.961334 23551.0 211.968903 167536.0 224.976639 32729.0 226.951157 93370.0 232.006485 5204.0 233.013672 56402.0 237.971985 905769.0 238.95433 20586.0 239.987183 31969.0 261.008698 6802.0 267.98233 92862.0 279.000946 4325.0 283.977478 11708.0 293.000732 3435.0 294.93869 7065.0 295.977264 208526.0 313.987762 1003937.0 318.896454 3250.0 323.972198 1228755.0 337.003418 14417.0 362.925323 12696.0 413.035583 23915.0 431.045532 395740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113098 PEPMASS=453.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,4-dioxo(1,3-thiazol idin-3-yl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 INCHI=InChI=1S/C20H15ClN2O5S/c1-11-2-4-13(5-3-11)22-18(24)9-23-19(25)17(29-20(23)26)7-12-6-15-16(8-14(12)21)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24)/b17-7+ INCHIAUX=APMHZTZEODCILM-REZTVBANSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113098 SCANS=10664 71.847633 2899.0 79.961594 3037.0 84.578888 3453.0 87.254227 3550.0 110.867203 2967.0 118.659767 2911.0 164.286652 3467.0 248.002533 3915.0 287.723511 3454.0 289.296021 3406.0 382.469574 3336.0 395.070648 25987.0 453.027466 7101508.0 471.035187 13864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113099 PEPMASS=429.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,4-dioxo(1,3-thiazol idin-3-yl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 INCHI=InChI=1S/C20H15ClN2O5S/c1-11-2-4-13(5-3-11)22-18(24)9-23-19(25)17(29-20(23)26)7-12-6-15-16(8-14(12)21)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24)/b17-7+ INCHIAUX=APMHZTZEODCILM-REZTVBANSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113099 SCANS=10665 88.025681 2673.0 97.732246 2402.0 112.985527 4284.0 189.066757 181884.0 210.963547 3711.0 224.922745 2396.0 260.00293 5161.0 267.983856 23993.0 281.96228 2717.0 292.984314 4596.0 295.977448 28545.0 342.981567 13701.0 346.030182 21951.0 408.977081 10277.0 428.976501 64266.0 429.032471 469814.0 429.181183 13517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113100 PEPMASS=465.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,4-dioxo(1,3-thiazol idin-3-yl)}-N-(4-methylphenyl)acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 INCHI=InChI=1S/C20H15ClN2O5S/c1-11-2-4-13(5-3-11)22-18(24)9-23-19(25)17(29-20(23)26)7-12-6-15-16(8-14(12)21)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24)/b17-7+ INCHIAUX=APMHZTZEODCILM-REZTVBANSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113100 SCANS=10666 60.06012 2424.0 66.749496 2887.0 68.995369 3872.0 73.962158 2828.0 90.93309 5779.0 92.388138 3032.0 112.985748 12895.0 118.992523 2791.0 125.7258 2127.0 146.923279 4493.0 157.986404 2722.0 166.934662 3127.0 192.92894 9861.0 203.947388 2309.0 260.917175 3138.0 289.90683 3176.0 328.90329 11852.0 334.583527 2452.0 334.990051 2683.0 365.507782 2909.0 378.981262 3121.0 388.185211 2642.0 404.978424 2497.0 424.983704 2839.0 429.030731 3860.0 436.015503 2471.0 444.974487 5043.0 464.985046 29800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113101 PEPMASS=298.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20) INCHIAUX=RRONHWAVOYADJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113101 SCANS=10667 52.688221 2523.0 80.916557 17502.0 84.514397 2149.0 87.924721 2720.0 91.054909 2923.0 103.919983 4811.0 108.451248 2186.0 136.245148 3372.0 147.044891 213975.0 149.315796 2522.0 151.758942 2152.0 156.987701 2995.0 179.935532 5051.0 190.050735 1013911.0 209.403564 5393.0 213.014191 3696.0 229.912109 3367.0 229.963806 35879.0 240.941147 2611.0 297.983856 4456.0 298.039703 2630.0 298.154327 3446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113102 PEPMASS=300.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20) INCHIAUX=RRONHWAVOYADJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113102 SCANS=10668 66.754967 2843.0 91.054291 680759.0 115.054642 3319.0 118.93354 2202.0 120.080307 3157.0 132.08078 16609.0 133.064423 2376.0 161.060059 9754.0 178.077774 3810.0 193.100754 79650.0 197.097198 5773.0 210.12735 413196.0 212.066223 3554.0 221.096603 14675.0 239.106003 43810.0 254.117889 13008.0 256.132721 287908.0 300.114075 5411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113103 PEPMASS=597.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20) INCHIAUX=RRONHWAVOYADJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113103 SCANS=10669 50.42543 2517.0 56.52066 2562.0 92.402153 2941.0 97.170998 3072.0 147.045059 100059.0 190.050903 859358.0 298.108124 108468.0 298.146271 3560.0 303.2547 5314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113104 PEPMASS=322.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20) INCHIAUX=RRONHWAVOYADJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113104 SCANS=10670 62.542999 2312.0 76.650612 2161.0 82.134872 2498.0 82.406487 3302.0 82.412079 2620.0 91.054077 10564.0 100.514137 2362.0 101.159271 2643.0 104.299332 2970.0 118.698753 2388.0 119.643967 2282.0 125.867851 2401.0 142.062576 69701.0 175.036255 16213.0 209.591171 5125.0 263.03714 3086.0 267.003571 2533.0 270.298859 2615.0 278.113678 32656.0 299.061798 3336.0 322.104095 1321624.0 325.939545 2724.0 340.331665 2417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113105 PEPMASS=491.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CARMINIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O INCHI=InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 INCHIAUX=DGQLVPJVXFOQEV-NGOCYOHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113105 SCANS=10671 55.799549 3089.0 60.533508 3136.0 87.238274 3884.0 118.647957 3422.0 136.199905 3698.0 137.149673 3537.0 183.0811 3618.0 214.223236 3329.0 253.051208 6798.0 255.066772 13850.0 257.046295 3848.0 270.053436 29325.0 271.061279 17090.0 281.0466 12317.0 283.06131 48829.0 284.031982 42498.0 285.040344 89122.0 286.048431 19281.0 295.062805 7126.0 297.040009 45959.0 298.048431 312579.0 299.056183 489120.0 309.041077 19238.0 310.04953 3861.0 311.05661 52421.0 314.04422 14504.0 321.040558 14009.0 323.0578 6444.0 326.041992 12945.0 327.0513 747854.0 329.06427 5766.0 330.039673 19441.0 339.051483 126387.0 342.560822 3892.0 351.05072 17809.0 353.069519 3890.0 357.061859 725880.0 369.062012 63600.0 371.039276 5891.0 381.062134 4948.0 383.036865 4546.0 387.073395 14091.0 399.071625 20761.0 411.072357 14644.0 429.082092 84731.0 447.093658 1265617.0 457.84436 3659.0 473.072815 14421.0 491.083679 4156460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113106 PEPMASS=493.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CARMINIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O INCHI=InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 INCHIAUX=DGQLVPJVXFOQEV-NGOCYOHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113106 SCANS=10672 50.547741 3936.0 55.764889 3192.0 55.90675 2875.0 61.028431 2875.0 61.036209 2933.0 61.627708 2918.0 62.756561 2893.0 69.033546 7162.0 73.028542 5088.0 85.028328 7139.0 88.441887 2900.0 90.132492 2734.0 103.038918 46675.0 154.833603 4371.0 162.642334 3115.0 200.147156 3272.0 214.443344 4207.0 243.058182 2783.0 271.059143 29260.0 281.044037 14008.0 284.47168 3232.0 295.057373 10385.0 297.040802 3544.0 299.055176 35258.0 309.037415 32773.0 319.059387 5442.0 323.054657 20666.0 325.033417 240764.0 327.048492 42549.0 337.033478 179555.0 337.069641 7964.0 339.050934 6460.0 341.028229 23221.0 343.045135 50690.0 347.055725 7723.0 349.032349 13280.0 351.049133 66964.0 353.029266 6755.0 355.044067 1054074.0 359.039795 13112.0 363.049469 14528.0 365.065552 29781.0 367.043945 14349.0 371.036438 5836.0 373.054626 1188994.0 375.049377 24560.0 377.032227 4172.0 379.044189 218099.0 391.043854 97849.0 393.059784 13581.0 397.054688 307605.0 403.043457 129374.0 409.054565 165678.0 421.054199 207065.0 421.118927 7053.0 427.065216 213027.0 439.065277 153558.0 457.074921 88193.0 475.086761 80597.0 493.096802 823127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113107 PEPMASS=515.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CARMINIC ACID CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O INCHI=InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 INCHIAUX=DGQLVPJVXFOQEV-NGOCYOHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113107 SCANS=10673 52.05014 2729.0 66.444519 2614.0 71.605583 2710.0 103.734077 2512.0 104.26722 3348.0 143.031067 45893.0 147.897217 3693.0 157.940643 3470.0 177.878616 3189.0 395.038574 26605.0 419.035065 6427.0 425.043976 3722.0 431.037445 3558.0 461.047241 16297.0 479.058014 229099.0 497.068481 541978.0 515.079041 2466198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113108 PEPMASS=491.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CARMINIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O INCHI=InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 INCHIAUX=DGQLVPJVXFOQEV-NGOCYOHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113108 SCANS=10674 50.144119 2326.0 63.68922 2780.0 65.45797 2312.0 92.39167 3147.0 104.298393 3013.0 107.275589 3278.0 107.283859 2477.0 114.684563 2868.0 137.50264 2450.0 185.41716 3289.0 193.022156 3113.0 210.222031 2587.0 257.316162 2521.0 283.060486 3334.0 285.04007 6436.0 293.514465 2621.0 298.048401 34090.0 299.056122 57049.0 311.055847 4603.0 321.038635 2965.0 327.050964 77435.0 339.050323 6434.0 340.864899 2717.0 357.061676 71646.0 369.058441 4408.0 392.670654 3198.0 429.087433 3804.0 447.093414 111748.0 491.083282 399782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113109 PEPMASS=983.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CARMINIC ACID CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O INCHI=InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 INCHIAUX=DGQLVPJVXFOQEV-NGOCYOHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113109 SCANS=10675 104.280296 5264.0 134.006989 4081.0 135.201111 3841.0 158.444031 4976.0 209.240952 4235.0 272.030212 4201.0 285.038971 7940.0 298.04953 10172.0 299.056458 53741.0 311.055786 4073.0 322.17804 4829.0 327.051361 114695.0 339.051849 8836.0 350.922607 4204.0 357.062225 127353.0 369.06311 7054.0 429.082245 6651.0 447.094299 65368.0 491.083618 960638.0 887.383118 5164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113110 PEPMASS=369.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bio2_000792 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)CC(=O)C=Cc2cccc(O)c2OC)cc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-7-14(12-19(20)25)6-9-16(22)13-17(23)10-8-15-4-3-5-18(24)21(15)27-2/h3-12,24-25H,13H2,1-2H3 INCHIAUX=VZMSCIKIANDZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113110 SCANS=10676 66.088173 3140.0 68.858322 3039.0 68.997414 36499.0 71.01313 7068.0 80.241043 3308.0 82.391457 3685.0 89.038872 3680.0 115.054909 3345.0 116.821907 3698.0 117.033386 50950.0 118.641037 4244.0 119.049232 16342.0 133.063828 5961.0 136.051819 75977.0 136.195145 3945.0 137.059708 112533.0 143.049179 20816.0 145.028351 791822.0 146.036377 13698.0 147.044571 4028.0 149.059204 31181.0 151.038956 263268.0 151.075241 323605.0 154.198471 3529.0 157.065231 5528.0 161.059601 559140.0 163.038651 6569.0 172.489212 4564.0 175.057251 8236.0 175.075256 702641.0 177.05452 2764541.0 179.07048 30638.0 185.059586 17045.0 186.054596 14140.0 191.06926 13744.0 193.048889 23120.0 193.06514 9020.0 195.044434 4097.0 199.075668 15893.0 201.11496 4994.0 202.122696 5870.0 203.070236 91902.0 204.042969 4563.0 212.048233 5170.0 213.054413 71390.0 217.085434 45764.0 219.064972 370609.0 221.059494 61204.0 221.081345 17937.0 225.090744 108883.0 225.114258 6026.0 227.069748 35180.0 238.061401 6022.0 245.080521 965915.0 253.085495 395180.0 254.093536 14283.0 259.096619 131032.0 270.087555 18766.0 283.095886 25444.0 284.106232 4072.0 285.111725 2047349.0 291.10257 5092.0 299.127106 167211.0 311.090424 5826.0 313.766296 3484.0 319.095825 14856.0 323.134491 15722.0 325.14386 12808.0 341.149597 54146.0 351.122528 35955.0 369.132843 2674691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113111 PEPMASS=367.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bio2_000792 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)CC(=O)C=Cc2cccc(O)c2OC)cc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-7-14(12-19(20)25)6-9-16(22)13-17(23)10-8-15-4-3-5-18(24)21(15)27-2/h3-12,24-25H,13H2,1-2H3 INCHIAUX=VZMSCIKIANDZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113111 SCANS=10677 73.958687 4325.0 82.406174 3403.0 118.663322 3963.0 132.021942 7250.0 133.029877 5602.0 134.037323 2239386.0 135.044617 16544.0 148.588028 3340.0 149.06073 5010072.0 149.53714 3916.0 158.037323 674464.0 159.04184 5126.0 160.016663 129515.0 161.024628 24450.0 173.060822 2281758.0 174.032166 15155.0 174.063614 5689.0 175.04007 365883.0 176.047806 8532.0 189.020523 4345.0 191.070694 29539.0 193.050888 32236.0 201.019363 61771.0 202.027237 233623.0 217.050659 4449887.0 218.055252 6841.0 231.062347 8040.0 240.415543 4705.0 283.103333 3785.0 349.118927 22067.0 352.095276 16530.0 367.119232 1527957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113112 PEPMASS=391.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bio2_000792 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)CC(=O)C=Cc2cccc(O)c2OC)cc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-7-14(12-19(20)25)6-9-16(22)13-17(23)10-8-15-4-3-5-18(24)21(15)27-2/h3-12,24-25H,13H2,1-2H3 INCHIAUX=VZMSCIKIANDZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113112 SCANS=10678 55.40062 2986.0 66.164558 2885.0 71.004303 2979.0 73.949921 3035.0 82.391563 3582.0 142.747787 2959.0 149.023392 18312.0 155.997543 2948.0 209.617966 2656.0 210.112305 3543.0 210.132446 4503.0 218.282104 2659.0 376.092743 7271.0 391.114594 5381823.0 409.126007 5435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113113 PEPMASS=303.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monomyristin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OCC(O)CO INCHI=InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3 INCHIAUX=DCBSHORRWZKAKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113113 SCANS=10679 53.002998 41141.0 55.055012 63232.0 55.157921 37346.0 57.034081 202641.0 57.070591 2024365.0 58.76659 37565.0 60.53569 36619.0 61.075081 37101.0 67.05484 330705.0 69.070534 530364.0 71.086227 1699987.0 75.044563 183560.0 81.065712 40345.0 81.070511 751832.0 82.399971 37225.0 83.086082 298009.0 85.101761 929060.0 91.981209 40580.0 95.085983 1300792.0 97.101578 488803.0 109.101501 769128.0 111.11731 373195.0 123.116867 415728.0 132.69606 38521.0 137.132263 268973.0 193.195145 159497.0 209.757065 64425.0 211.205505 2696048.0 229.216782 298371.0 233.77002 38039.0 238.353821 39386.0 251.592041 36774.0 285.242065 4908472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113114 PEPMASS=285.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monomyristin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OCC(O)CO INCHI=InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3 INCHIAUX=DCBSHORRWZKAKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113114 SCANS=10680 55.054852 145160.0 57.034191 790950.0 57.07058 2159521.0 57.276299 24428.0 67.054901 399164.0 69.07048 577093.0 71.086189 1932826.0 73.95414 26312.0 81.070427 663965.0 82.398148 32528.0 83.086113 374268.0 85.1017 1057141.0 89.060188 159389.0 95.08596 1277204.0 97.101601 404147.0 99.080299 31558.0 103.075623 155085.0 104.286453 31022.0 109.101509 709952.0 111.117393 271915.0 117.025307 29749.0 117.091614 43765.0 123.116997 339937.0 131.106827 31782.0 137.132645 214276.0 151.148071 33583.0 193.194763 126812.0 211.205383 902476.0 217.983887 27322.0 229.215744 746274.0 245.01384 24006.0 248.892776 26907.0 285.242035 18664734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113115 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-METHYLGLUTARIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=AQYCMVICBNBXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113115 SCANS=10681 57.969601 31532.0 83.050278 1223655.0 101.060997 9685528.0 127.040176 636293.0 145.050812 2245101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113116 PEPMASS=452.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1OC INCHI=InChI=1S/C22H21N5O4S/c1-13-4-7-15(8-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-14-6-9-16(30-2)17(10-14)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=FXOQXDOECXRMKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113116 SCANS=10682 54.95245 3034.0 66.736031 3546.0 73.947746 3603.0 80.847572 3179.0 84.610123 3569.0 86.265556 2799.0 104.280403 4055.0 115.849281 2865.0 119.968567 2673.0 136.203201 4169.0 149.958679 2988.0 157.955978 3467.0 160.25148 3654.0 177.077713 12560.0 185.387115 3754.0 208.288971 10291.0 212.081223 38182.0 213.089172 14939.0 230.037872 24295.0 244.053345 329866.0 257.048401 98116.0 262.064606 21317.0 268.704041 3280.0 271.06424 1134492.0 299.059143 4037702.0 414.003693 3353.0 416.582733 3991.0 434.129425 3282.0 443.974213 3526.0 452.137726 621810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113117 PEPMASS=450.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1OC INCHI=InChI=1S/C22H21N5O4S/c1-13-4-7-15(8-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-14-6-9-16(30-2)17(10-14)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=FXOQXDOECXRMKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113117 SCANS=10683 57.975121 47900.0 65.014069 57752.0 65.998131 55621.0 68.013817 15541.0 73.68103 3603.0 73.955009 4489.0 92.025284 99725.0 93.009201 17180.0 101.488739 3273.0 118.658142 4055.0 155.061569 737316.0 176.035629 31775.0 182.072342 15969.0 185.386551 3299.0 193.992432 61226.0 197.06015 24734.0 198.067535 32395.0 207.300217 2883.0 208.007248 43629.0 209.015121 171334.0 209.037506 6921.0 211.333481 4841.0 224.038849 222617.0 225.078339 2575407.0 228.060318 16039.0 236.070801 18415.0 238.086349 4504.0 241.072922 43979.0 255.034958 56766.0 255.0914 3704.0 256.042542 904238.0 257.050232 418125.0 264.065857 7579.0 269.050049 98169.0 271.065918 224313.0 281.532349 3370.0 297.044891 196729.0 346.095184 46397.0 361.117126 46758.0 376.141876 115731.0 407.115051 6032.0 435.101593 5385.0 450.124542 4014308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113118 PEPMASS=474.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1OC INCHI=InChI=1S/C22H21N5O4S/c1-13-4-7-15(8-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-14-6-9-16(30-2)17(10-14)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=FXOQXDOECXRMKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113118 SCANS=10684 59.601688 3185.0 92.369987 5714.0 104.275261 3256.0 166.972076 3110.0 246.883408 3564.0 249.07399 47186.0 279.030731 138655.0 280.038422 194576.0 281.046356 53838.0 289.068512 16530.0 293.046448 12873.0 294.057678 3922.0 321.040741 84784.0 430.095398 23721.0 458.088959 98290.0 459.098602 14325.0 474.119995 5780935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113119 PEPMASS=633.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC141540 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15-,20?,21+,22-,24?,25?,26+,27?,29?/m0/s1 INCHIAUX=VJJPUSNTGOMMGY-SEMSPOPGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113119 SCANS=10685 53.793812 3076.0 57.034458 3795.0 57.956909 2925.0 71.013893 4586.0 83.01413 4484.0 85.029266 43012.0 92.380951 4215.0 95.014427 16855.0 96.467148 3124.0 99.008911 22881.0 101.024689 6125.0 109.033432 3425.0 109.594673 2943.0 111.552513 3100.0 112.221542 3054.0 113.024429 224757.0 121.03022 7424.0 127.04007 95336.0 131.035889 3777.0 138.032532 5838.0 143.034912 11649.0 143.132141 3059.0 145.050522 77652.0 153.056702 20876.0 157.066483 5899.0 161.046814 3365.0 187.061264 71474.0 204.062744 8848.0 205.071259 37379.0 205.600296 3234.0 279.066193 7406.0 292.075531 4140.0 307.061462 69899.0 307.098053 5167.0 309.076904 4330.0 321.078278 4115.0 322.084229 70034.0 337.108093 122601.0 337.150665 4816.0 339.126282 6809.0 351.049286 29808.0 366.075562 41704.0 371.114624 15574.0 381.0979 489972.0 397.130554 33752.0 421.13092 14034.0 435.376678 3696.0 441.119232 5959.0 507.16925 4693.0 525.177185 3630.0 587.177307 701630.0 633.182861 356389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113120 PEPMASS=611.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC141540 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15-,20?,21+,22-,24?,25?,26+,27?,29?/m0/s1 INCHIAUX=VJJPUSNTGOMMGY-SEMSPOPGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113120 SCANS=10686 64.59227 2974.0 73.949928 4343.0 78.573174 3182.0 82.397537 3182.0 84.902603 3324.0 136.202286 3604.0 185.059982 20273.0 229.05011 13764.0 239.070221 14835.0 267.065521 5587.0 268.189301 4328.0 299.093994 5465.0 305.080719 5841.0 355.959412 3721.0 383.110687 3709.0 405.093414 106854.0 426.809662 3833.0 531.717712 3529.0 596.148254 4548.0 611.172852 3828182.0 629.193237 4006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113121 PEPMASS=589.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC141540 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15-,20?,21+,22-,24?,25?,26+,27?,29?/m0/s1 INCHIAUX=VJJPUSNTGOMMGY-SEMSPOPGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113121 SCANS=10687 59.971722 3074.0 61.94743 3227.0 69.033836 26253.0 73.028732 3523.0 73.945084 3168.0 81.033623 13573.0 85.028648 43833.0 97.028183 7356.0 109.027786 3918.0 111.044022 5873.0 115.054497 7741.0 116.416939 3943.0 126.866508 3222.0 127.038811 45939.0 129.054718 5096.0 143.048645 26022.0 145.049591 23874.0 154.061935 4637.0 155.069672 7368.0 167.071182 5156.0 171.064774 14548.0 173.059464 114172.0 173.076126 5959.0 181.049469 4298.0 185.059555 1553316.0 186.062759 3502.0 189.075348 17298.0 199.038712 73751.0 201.054337 7266.0 208.849319 14057.0 217.04892 48709.0 229.049286 3465298.0 239.069458 7189.0 247.05954 238756.0 267.065948 4422.0 299.091034 16846.0 305.079315 6646.0 306.083069 3897.0 382.095337 4293.0 383.111877 221112.0 384.116241 5754.0 435.12796 131712.0 589.187012 179849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113122 PEPMASS=623.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC141540 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15-,20?,21+,22-,24?,25?,26+,27?,29?/m0/s1 INCHIAUX=VJJPUSNTGOMMGY-SEMSPOPGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113122 SCANS=10688 56.512379 2510.0 80.930962 2547.0 104.298302 2622.0 118.668571 2593.0 129.607697 2597.0 136.226089 3970.0 319.131378 2828.0 503.153259 2852.0 623.154419 111064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113123 PEPMASS=291.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Octinoxate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 INCHI=InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+ INCHIAUX=YBGZDTIWKVFICR-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113123 SCANS=10689 53.016411 2305.0 57.070351 142914.0 71.085899 191120.0 75.994904 2435.0 76.62957 3036.0 82.398956 3136.0 90.975937 2779.0 103.05423 3036.0 115.946831 2719.0 118.255661 2687.0 118.656937 3061.0 121.065132 2915.0 125.042557 2635.0 133.064713 148120.0 137.059784 3196.0 161.059647 2785942.0 178.06218 6000.0 179.07016 1807369.0 291.158356 4620.0 291.193268 6575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113124 PEPMASS=539.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)ccc(Cl)c2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(24-21(29)10-11-22(30)26(24)32-15)12-13-31-23(35)14-34-27(36)20-5-3-2-4-19(20)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=ZJZNVYNQZANQOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113124 SCANS=10690 66.748413 4185.0 92.383583 3615.0 104.293221 4039.0 116.049973 9966.0 130.028946 14571.0 135.023682 3514.0 135.077362 3344.0 191.049469 4307.0 193.223785 3243.0 212.507233 3451.0 212.858978 3393.0 226.017746 82714.0 226.041779 25630.0 233.070724 143147.0 234.078613 148163.0 236.211914 3776.0 241.0513 7896.0 242.035828 13449.0 243.044403 5515.0 269.047363 2126220.0 297.042236 2292480.0 310.073486 37178.0 458.17334 3748.0 539.080078 1036603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113125 PEPMASS=537.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(4,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)ccc(Cl)c2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(24-21(29)10-11-22(30)26(24)32-15)12-13-31-23(35)14-34-27(36)20-5-3-2-4-19(20)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=ZJZNVYNQZANQOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113125 SCANS=10691 52.809059 2597.0 55.95895 3247.0 64.206558 2962.0 66.263573 2510.0 71.02462 4635.0 92.405823 3669.0 96.454811 3792.0 112.985657 3373.0 118.692017 3468.0 158.012497 2679.0 197.988586 3421.0 208.653641 13854.0 224.003143 2905.0 224.072235 6905.0 226.043732 11867.0 241.030197 233137.0 242.03772 34562.0 255.033508 4503.0 267.010559 20301.0 296.038422 4893.0 366.976227 3428.0 396.205505 3557.0 432.972961 3399.0 452.979248 4779.0 485.865173 2938.0 516.973816 13172.0 537.06604 1164149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113126 PEPMASS=561.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)ccc(Cl)c2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(24-21(29)10-11-22(30)26(24)32-15)12-13-31-23(35)14-34-27(36)20-5-3-2-4-19(20)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=ZJZNVYNQZANQOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113126 SCANS=10692 51.908901 2521.0 60.540569 2925.0 67.184914 3297.0 79.971786 2844.0 82.404129 3510.0 99.325073 2699.0 104.292358 3362.0 170.232086 3064.0 210.166245 5406.0 250.10173 3333.0 386.702698 3250.0 544.039307 3400.0 561.061951 3325480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113127 PEPMASS=573.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(4,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)ccc(Cl)c2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(24-21(29)10-11-22(30)26(24)32-15)12-13-31-23(35)14-34-27(36)20-5-3-2-4-19(20)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=ZJZNVYNQZANQOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113127 SCANS=10693 82.427696 4202.0 96.978561 2527.0 108.373901 2766.0 108.383568 3105.0 136.258377 3613.0 136.934311 2766.0 143.689178 3064.0 149.522964 2540.0 164.927536 12126.0 174.955597 5847.0 225.575119 3171.0 230.985077 3266.0 232.915619 4779.0 241.030151 59605.0 242.037491 11950.0 242.942017 3486.0 242.987579 4410.0 257.990814 16967.0 259.98764 6006.0 267.010101 5298.0 269.048553 3705.0 292.982574 2869.0 296.036163 3505.0 359.979736 4044.0 362.765259 3111.0 368.891907 6048.0 378.981964 3905.0 428.976379 45986.0 436.873352 4293.0 448.983948 37363.0 468.99115 28260.0 488.995605 6486.0 492.968842 4454.0 512.980347 3703.0 532.983887 5565.0 537.066162 637122.0 552.983093 14968.0 572.969849 51151.0 573.058289 13236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113128 PEPMASS=334.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=KPSQDRZBAIQMCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113128 SCANS=10694 60.115971 3036.0 77.896347 2613.0 84.98703 2550.0 102.128014 3038.0 109.045036 3806.0 124.055817 26630.0 136.214264 3261.0 150.054245 3765.0 151.061127 6405.0 154.42981 2593.0 181.017563 146288.0 195.033356 682140.0 209.016708 11711.0 213.04364 3355.0 223.028168 3197400.0 232.096329 12290.0 233.09964 23147.0 236.058945 5090.0 253.434464 2903.0 270.083801 3187.0 283.85788 2853.0 316.06601 27862.0 334.076202 318324.0 334.220367 15362.0 347.766388 3005.0 359.371307 2963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113129 PEPMASS=332.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=KPSQDRZBAIQMCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113129 SCANS=10695 54.704472 2835.0 57.975052 6104.0 63.998711 2364.0 66.11673 2319.0 77.374329 2783.0 79.029907 9222.0 79.34877 2568.0 101.373703 2381.0 106.040962 2879.0 118.665558 2646.0 134.022308 2932.0 149.02832 16724.0 149.046692 358765.0 152.028534 27901.0 154.012863 20697.0 162.001892 34450.0 165.041275 19865.0 179.00267 4595.0 180.01091 554282.0 181.018723 352506.0 182.007996 249150.0 193.018478 43641.0 195.034332 221267.0 221.013702 141550.0 258.079529 171683.0 274.058197 3213.0 289.056702 14966.0 332.062378 1196450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113130 PEPMASS=356.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=KPSQDRZBAIQMCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113130 SCANS=10696 52.042309 2687.0 71.323502 2597.0 72.575417 2677.0 92.376579 2561.0 104.280533 3476.0 108.988777 2608.0 173.043045 6305.0 204.007141 37718.0 223.726089 2729.0 245.009369 20369.0 356.058075 3208182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113131 PEPMASS=600.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,2-diphenylacetylamino)-3-indol-3-yl-N-(4-iodophenyl)propanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(I)cc1)C(Cc1c[nH]c2ccccc12)N=C(O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C31H26IN3O2/c32-24-15-17-25(18-16-24)34-30(36)28(19-23-20-33-27-14-8-7-13-26(23)27)35-31(37)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,20,28-29,33H,19H2,(H,34,36)(H,35,37) INCHIAUX=ROACAFFEBODFFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113131 SCANS=10697 130.064911 84901.0 132.070114 5377.0 132.080475 75692.0 146.059494 17327.0 159.09137 1426165.0 160.075241 8054.0 167.085144 667062.0 169.075394 34891.0 170.059723 34972.0 187.086075 254392.0 188.069931 38773.0 222.090469 25137.0 252.101456 18909.0 303.921112 3590.0 328.878998 3552.0 335.153748 11837.0 353.163696 947315.0 363.147522 20069.0 381.158539 1205122.0 600.112 29775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113132 PEPMASS=644.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,2-diphenylacetylamino)-3-indol-3-yl-N-(4-iodophenyl)propanamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(I)cc1)C(Cc1c[nH]c2ccccc12)N=C(O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C31H26IN3O2/c32-24-15-17-25(18-16-24)34-30(36)28(19-23-20-33-27-14-8-7-13-26(23)27)35-31(37)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,20,28-29,33H,19H2,(H,34,36)(H,35,37) INCHIAUX=ROACAFFEBODFFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113132 SCANS=10698 50.283211 2967.0 52.65807 2796.0 55.519421 3604.0 55.981918 2763.0 74.803009 2964.0 77.130791 2749.0 82.424309 2869.0 92.601227 2959.0 102.002251 2840.0 104.287857 3610.0 105.12133 3451.0 112.98558 4495.0 116.050392 6375.0 126.905037 256378.0 127.345734 3351.0 129.40416 3022.0 136.21373 4936.0 142.066711 5418.0 167.086502 129251.0 168.045624 6567.0 207.567673 21681.0 217.94722 81034.0 234.134155 4201.0 248.959259 3815.0 250.087997 21171.0 272.953064 37104.0 274.968414 46569.0 299.940155 13518.0 300.947845 225324.0 379.146942 4696.0 386.999115 13152.0 404.026367 216901.0 430.005585 112675.0 469.043732 51348.0 598.100098 685061.0 606.628784 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113133 PEPMASS=622.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,2-diphenylacetylamino)-3-indol-3-yl-N-(4-iodophenyl)propanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(I)cc1)C(Cc1c[nH]c2ccccc12)N=C(O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C31H26IN3O2/c32-24-15-17-25(18-16-24)34-30(36)28(19-23-20-33-27-14-8-7-13-26(23)27)35-31(37)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,20,28-29,33H,19H2,(H,34,36)(H,35,37) INCHIAUX=ROACAFFEBODFFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113133 SCANS=10699 74.432587 3058.0 76.428719 3021.0 82.386467 3143.0 82.39222 4990.0 102.684761 3062.0 110.016327 3025.0 118.575737 3204.0 207.492767 14034.0 207.516418 6765.0 256.383636 3198.0 354.577484 3182.0 532.773132 3332.0 622.094666 4053631.0 650.460449 3394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113134 PEPMASS=598.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,2-diphenylacetylamino)-3-indol-3-yl-N-(4-iodophenyl)propanamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(I)cc1)C(Cc1c[nH]c2ccccc12)N=C(O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C31H26IN3O2/c32-24-15-17-25(18-16-24)34-30(36)28(19-23-20-33-27-14-8-7-13-26(23)27)35-31(37)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,20,28-29,33H,19H2,(H,34,36)(H,35,37) INCHIAUX=ROACAFFEBODFFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113134 SCANS=10700 72.008293 6418.0 81.993179 7462.0 82.40451 3673.0 90.016434 3979.0 95.928833 3852.0 116.05056 51950.0 126.904953 1809257.0 142.065994 58003.0 144.273895 3426.0 148.466446 3726.0 157.076889 4463.0 165.070312 25737.0 167.086624 951813.0 168.045578 91810.0 183.622894 3836.0 185.071609 6133.0 191.587112 3780.0 207.082352 5499.0 211.051163 5926.0 217.94722 641499.0 243.927292 5312.0 250.087112 153045.0 267.681671 3849.0 272.952789 161084.0 274.968689 419870.0 299.940186 103225.0 300.947815 1630603.0 312.623505 3635.0 359.001831 4615.0 379.145691 40511.0 379.194946 4529.0 387.0 108146.0 404.02652 1699402.0 430.005524 772420.0 469.041748 309899.0 469.103271 4708.0 598.100098 2713421.0 601.94397 4664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113135 PEPMASS=437.194 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" [M+2Na]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24- INCHIAUX=OZMHKRBQDGOIDU-IEXCSMOPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113135 SCANS=10701 51.80862 2348.0 54.551208 2572.0 68.80204 2322.0 77.665131 2602.0 104.285797 4042.0 115.761108 2866.0 118.656776 2822.0 136.217636 3165.0 288.574402 2809.0 303.12027 15170.0 320.672699 2971.0 437.192474 2413277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113136 PEPMASS=415.212 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24- INCHIAUX=OZMHKRBQDGOIDU-IEXCSMOPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113136 SCANS=10702 64.977676 2852.0 66.73764 3987.0 67.33654 3252.0 67.462982 2836.0 69.03363 16426.0 73.945236 2709.0 79.054176 3272.0 80.947937 14614.0 81.033531 6765.0 82.392799 2722.0 85.028313 5463.0 91.054337 53034.0 97.028397 5163.0 103.054047 3548.0 104.062134 4191.0 104.27919 3860.0 105.564278 2820.0 107.085403 21121.0 116.672783 2923.0 117.069557 23415.0 118.750679 4423.0 119.085472 4595558.0 119.422287 4442.0 127.038849 16718.0 128.004013 2838.0 129.054703 6696.0 133.064545 57460.0 135.080307 75891.0 151.075333 4178.0 277.106506 4988.0 278.893219 12180.0 281.138733 6903.0 288.923798 5162.0 294.041016 3065.0 295.117645 17133.0 397.201416 4250.0 415.210693 494397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113137 PEPMASS=169.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc(C(=O)O)cc1=O INCHI=InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11) INCHIAUX=OEGWVZNGNUHUQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113137 SCANS=10703 51.437439 5363.0 54.03434 18481.0 68.013809 160347.0 81.045593 29173.0 124.671738 9523.0 124.940147 27003.0 125.035744 32017752.0 125.137177 24427.0 125.400574 9460.0 126.039574 8422.0 141.030212 22773.0 169.025558 1065492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113138 PEPMASS=171.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc(C(=O)O)cc1=O INCHI=InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11) INCHIAUX=OEGWVZNGNUHUQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113138 SCANS=10704 51.71146 2717.0 55.934971 5502.0 56.049961 39479.0 57.045261 14413.0 58.029209 175797.0 59.916969 3438.0 62.13052 2937.0 62.224091 2973.0 68.013474 1525984.0 71.772552 2875.0 72.044724 75642.0 72.937569 5859.0 75.055573 5794.0 76.039551 70185.0 81.044983 405998.0 82.028847 30996.0 82.407722 3953.0 83.085838 15461.0 85.236343 2937.0 86.023857 159183.0 88.952507 20454.0 89.07103 113487.0 90.947906 3548.0 96.008003 4402.0 99.055267 586014.0 100.039124 4099.0 104.033852 17043.0 114.018471 3524.0 115.049988 18726.0 125.034447 281097.0 125.964706 2860.0 127.050232 45835.0 128.95076 18448.0 129.93454 3726.0 129.95723 4445.0 136.224945 2740.0 139.997925 5579.0 141.969498 4998.0 143.033081 5605.0 143.044968 116651.0 146.961197 12221.0 147.944901 13148.0 147.967926 6271.0 170.464157 5190.0 171.039856 5966040.0 171.148941 168467.0 171.618881 3586.0 189.049957 5000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113139 PEPMASS=339.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc(C(=O)O)cc1=O INCHI=InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11) INCHIAUX=OEGWVZNGNUHUQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113139 SCANS=10705 61.44112 2451.0 62.183239 2106.0 62.223259 2425.0 106.940773 2113.0 125.03566 44711.0 139.929031 3598.0 163.754395 2136.0 169.025589 58020.0 169.747849 2261.0 179.520065 2151.0 190.926559 2698.0 242.955597 3994.0 270.951141 9454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113140 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113140 SCANS=10706 52.45752 2701.0 56.96524 125652.0 65.039001 3967.0 70.077301 2600.0 84.959747 12127.0 89.038597 3228.0 91.054283 102613.0 96.520241 7021.0 97.991364 86590.0 105.525558 45319.0 106.027527 3851.0 106.064598 6734.0 108.028152 19413.0 114.530838 4354.0 116.002136 20535.0 116.049431 151453.0 116.058723 6324.0 117.033417 84754.0 117.056999 30064.0 117.732063 4120.0 118.065063 5301647.0 118.398354 4289.0 122.019119 6571.0 126.038391 3867.0 127.520561 5084.0 128.541245 5049.0 134.059921 93296.0 139.017563 5708.0 139.034576 16008.0 144.044327 906490.0 145.047607 19571.0 162.05481 3530978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113141 PEPMASS=160.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113141 SCANS=10707 51.825951 2622.0 53.976139 3008.0 62.471581 3002.0 70.603653 2819.0 92.404747 5155.0 116.050613 8938491.0 116.92852 138656.0 117.054497 3756.0 141.928497 31731.0 142.924957 11973.0 159.894287 58945.0 159.938889 27016.0 160.040451 2008267.0 160.843735 4159.0 160.892578 12476.0 160.935669 18024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113142 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113142 SCANS=10708 56.965199 69121.0 56.968201 3929.0 61.011108 4295.0 65.039032 4389.0 68.608917 2768.0 84.95974 15403.0 91.054237 102719.0 91.060707 3404.0 96.520332 4815.0 97.99131 44684.0 99.003197 5828.0 105.525429 27391.0 106.064743 4317.0 108.028053 12712.0 113.725479 2680.0 114.53096 4294.0 114.955559 4240.0 116.002419 11930.0 116.049294 124662.0 116.972656 3063.0 117.033401 37744.0 117.05677 26155.0 118.064957 4441884.0 118.397614 5540.0 118.636208 3612.0 120.000458 3127.0 122.019371 24374.0 126.0383 2998.0 134.059784 97438.0 139.034698 25231.0 144.044235 720156.0 145.047989 4559.0 161.045212 3178.0 162.054764 2812425.0 210.442017 3314.0 343.566711 3533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113143 PEPMASS=160.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113143 SCANS=10709 82.398666 3037.0 89.042427 2225.0 103.989754 4890.0 104.288002 2928.0 107.490677 2611.0 115.126312 2467.0 116.050491 2650781.0 118.6577 2262.0 131.984497 19945.0 139.356812 2441.0 142.106079 2260.0 159.893738 13931.0 160.040207 397593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113144 PEPMASS=144.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113144 SCANS=10710 52.3423 2180.0 53.039082 2933.0 59.94632 2211.0 60.478371 2342.0 63.45142 2024.0 64.631699 2023.0 65.039009 39297.0 82.019951 2504.0 82.276207 2383.0 82.412659 2722.0 84.959824 14609.0 89.038422 17666.0 91.454308 2526.0 92.049583 12195.0 93.033401 4652.0 94.633247 2381.0 95.25946 2588.0 111.044182 10439.0 114.865509 2626.0 115.96347 2458.0 116.049438 187448.0 116.972023 10086.0 118.673538 2221.0 120.044792 3175.0 120.964272 3200.0 132.044281 17374.0 134.05986 17645.0 144.044357 3078964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113145 PEPMASS=436.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-benzyl-5-{[1-benzylindol-3-yl]methylene}-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1 INCHI=InChI=1S/C27H21N3O3/c31-25-23(26(32)30(27(33)28-25)17-20-11-5-2-6-12-20)15-21-18-29(16-19-9-3-1-4-10-19)24-14-8-7-13-22(21)24/h1-15,18H,16-17H2,(H,28,31,33)/b23-15+ INCHIAUX=PRWQWYNQGGELGS-HZHRSRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113145 SCANS=10711 51.023399 5938.0 51.714451 5863.0 63.023338 11830.0 65.038948 295034.0 89.038933 8011.0 90.046471 8083.0 90.828583 8219.0 91.054329 18708072.0 91.28051 11142.0 105.032478 6930.0 106.065117 6902.0 130.064743 101373.0 132.081009 14167.0 137.241882 6124.0 143.049225 53183.0 153.069778 10104.0 157.075653 114893.0 165.069427 25666.0 166.077393 116177.0 179.085388 46167.0 181.100876 1130197.0 182.059616 30826.0 186.054626 7199.0 195.054489 8318.0 196.038559 13736.0 198.054276 6195.0 205.100845 56243.0 213.063965 8559.0 213.255005 8630.0 214.049408 37113.0 217.088684 35818.0 218.095978 197481.0 219.076096 9005.0 220.111771 87159.0 225.065369 224545.0 229.060425 8331.0 229.544037 7675.0 230.096039 9334.0 233.095673 12033.0 239.044357 21461.0 247.122375 821958.0 254.05513 10118.0 256.071106 309284.0 258.090363 12323.0 260.106995 8407.0 268.071198 339713.0 272.106293 26495.0 285.102417 12556.0 286.082123 579732.0 288.101898 46692.0 303.113007 7480.0 304.096283 39265.0 308.14328 30358.0 309.098846 20868.0 315.112061 533263.0 319.106567 79793.0 329.092865 79216.0 344.101135 43650.0 345.109375 35181.0 350.153625 114588.0 358.117828 915117.0 376.128601 214698.0 393.156769 10801.0 399.143066 23888.0 433.798676 8135.0 435.155243 8811.0 436.164703 17039666.0 438.547363 7436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113146 PEPMASS=434.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-benzyl-5-{[1-benzylindol-3-yl]methylene}-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1 INCHI=InChI=1S/C27H21N3O3/c31-25-23(26(32)30(27(33)28-25)17-20-11-5-2-6-12-20)15-21-18-29(16-19-9-3-1-4-10-19)24-14-8-7-13-22(21)24/h1-15,18H,16-17H2,(H,28,31,33)/b23-15+ INCHIAUX=PRWQWYNQGGELGS-HZHRSRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113146 SCANS=10712 66.767174 2759.0 85.549606 3370.0 92.410812 3695.0 136.256805 3631.0 185.469864 2938.0 209.213608 5210.0 216.997192 2704.0 253.970673 2958.0 258.09137 3009.0 284.264923 2438.0 297.899384 5070.0 303.240875 3295.0 318.735748 2467.0 365.887177 3584.0 434.150391 559445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113147 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208508 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-ZPDRBGRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113147 SCANS=10713 54.167351 2648.0 73.96431 2821.0 76.812607 2592.0 94.204536 2551.0 136.229752 4163.0 142.375885 2920.0 150.844971 2600.0 150.903351 2303.0 151.003433 16156.0 153.130707 2468.0 178.998276 5823.0 208.517838 5031.0 208.541214 8366.0 255.029434 26489.0 271.024414 49314.0 272.034668 3250.0 300.027222 279535.0 301.035095 122929.0 463.088165 590595.0 465.566406 2832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113148 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208508 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-ZPDRBGRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113148 SCANS=10714 50.47562 2843.0 51.656971 2992.0 53.03899 4002.0 55.018391 7237.0 57.034019 14996.0 61.02874 46300.0 69.033813 54073.0 71.0494 11798.0 73.028542 14474.0 79.988319 3100.0 81.033821 31273.0 82.391037 2819.0 83.340408 2951.0 85.028572 284428.0 87.043892 7141.0 91.038834 25317.0 92.367653 4284.0 97.028397 87786.0 99.044037 19285.0 109.028687 27048.0 118.642761 3417.0 127.038918 72692.0 137.0233 16378.0 145.049454 113328.0 146.037704 3163.0 153.018677 11720.0 165.018341 13084.0 199.603348 2995.0 209.918365 6328.0 229.049179 18706.0 247.05806 4638.0 257.043762 14893.0 285.039917 12961.0 303.049316 5096433.0 345.062073 4612.0 397.82196 3100.0 465.101929 71538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113149 PEPMASS=487.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208508 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-ZPDRBGRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113149 SCANS=10715 60.45499 3192.0 68.983269 3854.0 85.028374 4711.0 97.028549 4380.0 101.727982 3161.0 104.28434 4483.0 115.443993 2944.0 120.673447 3596.0 131.324432 3376.0 185.041824 190155.0 197.831467 3634.0 222.94342 3257.0 257.120117 3393.0 311.058289 4041.0 323.99176 3198.0 324.023163 211436.0 325.031189 348415.0 343.044983 4115.0 487.083893 6963955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113150 PEPMASS=927.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208508 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-ZPDRBGRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113150 SCANS=10716 66.749992 4567.0 73.961884 4328.0 79.043167 4782.0 83.431892 4057.0 91.639473 3755.0 92.388901 6489.0 118.685547 3720.0 123.595306 4143.0 127.814163 4182.0 139.862595 5191.0 151.004425 6180.0 178.998871 3917.0 181.265427 4044.0 212.00116 4078.0 219.22287 3543.0 271.023285 4487.0 300.026978 142907.0 300.086151 4255.0 301.035675 67070.0 463.088043 555437.0 500.22287 4111.0 898.061646 4217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113151 PEPMASS=387.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Nitrophenyl N-acetyl-alpha-galactosaminide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O INCHI=InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18) INCHIAUX=OMRLTNCLYHKQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113151 SCANS=10717 61.25502 2720.0 108.021378 21663.0 114.543617 3062.0 137.035706 34639.0 138.019867 4323499.0 153.753525 2729.0 179.046387 91436.0 179.075974 3189.0 179.856461 2877.0 191.046906 4826.0 193.062546 3945.0 205.061722 5679.0 211.870056 3292.0 219.041626 6666.0 221.057373 43853.0 225.041916 3250.0 233.057404 3701.0 262.89035 4550.0 263.067505 129078.0 263.097961 5575.0 281.07666 8975.0 318.884552 4185.0 340.868439 5818.0 341.098755 33962.0 358.878632 4219.0 368.8591 2927.0 387.106476 3562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113152 PEPMASS=341.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Nitrophenyl N-acetyl-alpha-galactosaminide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O INCHI=InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18) INCHIAUX=OMRLTNCLYHKQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113152 SCANS=10718 50.6759 2634.0 60.310211 2247.0 66.740128 3117.0 67.178398 2689.0 92.375923 3782.0 108.021606 50796.0 118.640961 2687.0 137.03595 45613.0 138.019867 3019922.0 144.696823 2432.0 149.387054 2742.0 179.046478 88709.0 191.04657 6457.0 193.062531 4822.0 205.061829 6207.0 208.883148 4561.0 208.90094 2955.0 219.041504 10587.0 221.057632 31308.0 262.889679 10975.0 263.067719 34613.0 272.925568 3197.0 280.288483 2946.0 281.078979 10912.0 290.884491 3161.0 340.865326 4096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113153 PEPMASS=365.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Nitrophenyl N-acetyl-alpha-galactosaminide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O INCHI=InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18) INCHIAUX=OMRLTNCLYHKQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113153 SCANS=10719 54.481621 2144.0 69.31546 2106.0 138.054871 5919.0 143.031555 4971.0 162.016174 419551.0 180.027191 3942.0 217.580872 2394.0 226.068481 908921.0 365.095306 85388.0 365.181702 3586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113154 PEPMASS=343.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Nitrophenyl N-acetyl-alpha-galactosaminide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O INCHI=InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18) INCHIAUX=OMRLTNCLYHKQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113154 SCANS=10720 72.053017 2808.0 73.940514 1947.0 84.044777 7333.0 92.361656 2438.0 96.044434 5419.0 98.060097 5324.0 104.270592 2510.0 109.028831 3887.0 111.868149 2358.0 126.055054 39757.0 138.055008 160503.0 144.065445 28787.0 157.94455 2334.0 168.065613 48635.0 186.076111 43085.0 197.685974 2264.0 197.705109 2808.0 204.086594 43556.0 209.141281 2305.0 247.316956 2265.0 276.38266 2388.0 315.006409 2662.0 367.245178 2230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113155 PEPMASS=407.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-[(4-sulfamoylphenyl)met hyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O INCHI=InChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27) INCHIAUX=GJLWZELVHXPTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113155 SCANS=10721 56.030991 3700.0 79.05426 4098.0 82.419098 3055.0 91.054298 363533.0 105.069893 31945.0 105.245232 3443.0 106.065018 354601.0 107.049004 65200.0 116.536133 2756.0 120.080727 17607.0 121.449089 2871.0 122.059601 12614.0 136.050308 3568.0 138.037003 5575.0 152.045654 3435.0 154.03186 135581.0 155.750305 3101.0 156.532089 2746.0 169.924484 3154.0 170.026825 222392.0 179.055847 27872.0 180.064301 4892.0 181.072403 25759.0 193.07164 215820.0 194.079483 5733.0 197.066406 28256.0 207.050903 131538.0 211.08223 443958.0 220.081451 22176.0 221.066589 273998.0 224.077515 11615.0 235.942154 3098.0 242.092834 12646.0 254.058701 4628.0 255.124786 4389.0 269.102722 90911.0 281.102997 4830.0 282.110138 7027.0 283.117401 25012.0 308.112976 5419.0 309.099823 4456.0 326.125366 56233.0 342.117798 25073.0 344.078369 4923.0 350.091125 5696.0 360.025024 7184.0 360.075256 190902.0 362.091827 27219.0 372.07251 5502.0 389.102295 4893.0 390.026794 7448.0 390.085876 416189.0 407.112305 2520507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113156 PEPMASS=451.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-[(4-sulfamoylphenyl)met hyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O INCHI=InChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27) INCHIAUX=GJLWZELVHXPTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113156 SCANS=10722 65.652786 2573.0 104.318031 4156.0 118.691116 2592.0 136.051208 12141.0 156.012802 17348.0 158.022964 2746.0 179.057556 361022.0 209.153473 10353.0 211.018066 54711.0 405.098969 625462.0 473.553223 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113157 PEPMASS=405.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-[(4-sulfamoylphenyl)met hyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O INCHI=InChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27) INCHIAUX=GJLWZELVHXPTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113157 SCANS=10723 63.455391 3167.0 63.962078 4977.0 92.050133 4769.0 95.024857 4510.0 104.322281 3911.0 122.036011 4007.0 136.051727 84412.0 156.012665 143882.0 163.403183 3144.0 164.034348 36336.0 179.057648 3075363.0 183.023834 5243.0 193.075119 3945.0 211.018494 506400.0 225.035019 16364.0 348.079559 4388.0 356.96347 3195.0 405.098877 2218318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113158 PEPMASS=429.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-[(4-sulfamoylphenyl)met hyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O INCHI=InChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27) INCHIAUX=GJLWZELVHXPTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113158 SCANS=10724 65.811981 2613.0 68.94072 2863.0 84.295914 2745.0 92.559929 2736.0 101.5224 2757.0 107.185661 3203.0 124.414177 2756.0 161.670395 2632.0 184.227493 3307.0 212.722458 3289.0 429.094513 4298607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113159 PEPMASS=425.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Betulin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 INCHIAUX=FVWJYYTZTCVBKE-ROUWMTJPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113159 SCANS=10725 55.05468 14047.0 55.863831 2926.0 57.070259 37787.0 67.054604 41783.0 69.066261 4513.0 69.070198 81872.0 71.085747 12127.0 73.95549 3858.0 79.054428 22610.0 81.070068 279561.0 83.08567 71177.0 85.183083 3158.0 91.053993 12563.0 93.069923 64873.0 95.085533 456055.0 97.101112 42024.0 105.069794 46532.0 107.085342 110755.0 109.101089 214366.0 111.079987 4842.0 111.116623 16632.0 117.069389 6627.0 119.085442 72190.0 121.10096 118273.0 123.116653 175552.0 125.132172 20255.0 131.085266 30746.0 133.100967 86776.0 135.116562 143954.0 137.13237 392534.0 143.085632 17330.0 145.101135 74117.0 147.116623 85182.0 149.132416 124514.0 151.147827 50288.0 157.100952 15034.0 159.116577 59403.0 161.132156 90051.0 163.147888 66903.0 165.127243 5009.0 165.162094 4048.0 171.116486 31261.0 173.131973 57714.0 173.523773 3470.0 175.147797 61971.0 175.163071 4616.0 177.127014 4883.0 177.163223 69920.0 179.14299 17588.0 179.179535 50640.0 185.132339 46863.0 187.147842 67219.0 189.163254 101765.0 191.143082 5835.0 191.17897 116490.0 193.15799 6995.0 193.194717 18082.0 199.147293 28594.0 201.163589 94951.0 203.143097 4270.0 203.179169 103591.0 205.159698 25614.0 205.194748 65501.0 207.173996 30305.0 213.162628 53694.0 215.179077 88436.0 217.194702 122127.0 219.17395 68705.0 219.210892 20204.0 221.190659 7237.0 227.179184 71707.0 229.194839 65694.0 231.173737 20905.0 231.210266 21855.0 233.188843 45653.0 233.227554 3451.0 241.194382 18049.0 243.209946 16776.0 245.189651 46410.0 245.226074 18676.0 247.205734 31185.0 247.231232 3852.0 255.210617 51211.0 257.22525 59053.0 259.207336 3618.0 259.242218 6462.0 261.219177 3190.0 269.225494 58550.0 271.241943 15184.0 273.220673 32582.0 273.251556 3868.0 275.236664 43200.0 283.241425 55444.0 287.237061 26173.0 287.268402 3510.0 289.252258 4943.0 297.256195 12569.0 299.275421 3572.0 301.249908 26842.0 311.273285 3650.0 337.285736 6062.0 341.282959 4418.0 351.303619 16960.0 365.19165 20577.0 365.320068 4289.0 367.331604 6676.0 369.317902 3902.0 395.368103 22203.0 397.382782 21991.0 407.366241 342702.0 425.213776 310152.0 425.376709 1603733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113160 PEPMASS=561.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxohydropurin-2-yl}-2-(1,3 -dioxobenzo[c]azolidin-2-yl)-3-phenylpropanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)N1C(Cc1ccccc1)C(O)=Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C27H24N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-36H,10-11H2,(H2,29,30,31,37,38) INCHIAUX=ALTWMMSPMJSYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113160 SCANS=10726 53.635429 3130.0 73.951523 4420.0 103.054039 18413.0 107.839981 3192.0 130.028595 17540.0 135.963776 3156.0 136.21257 3861.0 152.056549 457045.0 185.3965 4031.0 194.750092 4139.0 205.064682 4229.0 222.092072 5432.0 223.075592 39705.0 230.513306 3560.0 232.075439 318845.0 233.056412 3836.0 250.085892 1678510.0 254.103607 6881.0 278.080719 32089.0 288.923035 4293.0 383.125763 21804.0 411.121613 34770.0 429.129822 2679865.0 561.171692 176637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113161 PEPMASS=559.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxohydropurin-2-yl}-2-(1,3 -dioxobenzo[c]azolidin-2-yl)-3-phenylpropanamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)N1C(Cc1ccccc1)C(O)=Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C27H24N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-36H,10-11H2,(H2,29,30,31,37,38) INCHIAUX=ALTWMMSPMJSYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113161 SCANS=10727 55.734119 3084.0 55.952358 3356.0 70.645073 3379.0 73.96801 3031.0 84.75869 3276.0 97.696716 3367.0 107.036339 17790.0 125.250214 3408.0 133.015594 126111.0 146.024704 275670.0 150.042084 1657965.0 171.056046 4123.0 176.021591 6777.0 192.053421 3661.0 238.061905 3984.0 280.048309 5287.0 280.083832 191145.0 282.084351 408528.0 318.094025 4255.0 367.850403 4059.0 412.127441 45185.0 427.115753 202245.0 559.158752 3072639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113162 PEPMASS=583.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxohydropurin-2-yl}-2-(1,3 -dioxobenzo[c]azolidin-2-yl)-3-phenylpropanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)N1C(Cc1ccccc1)C(O)=Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C27H24N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-36H,10-11H2,(H2,29,30,31,37,38) INCHIAUX=ALTWMMSPMJSYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113162 SCANS=10728 52.416149 2538.0 57.476742 2656.0 66.734322 3205.0 73.454224 2760.0 73.944542 2429.0 104.272423 3952.0 141.84317 3054.0 174.038177 27727.0 222.510086 2844.0 433.915771 3292.0 451.112 277606.0 583.154236 612231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113163 PEPMASS=1119.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxohydropurin-2-yl}-2-(1,3 -dioxobenzo[c]azolidin-2-yl)-3-phenylpropanamide CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)N1C(Cc1ccccc1)C(O)=Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C27H24N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-36H,10-11H2,(H2,29,30,31,37,38) INCHIAUX=ALTWMMSPMJSYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113163 SCANS=10729 78.688568 5091.0 92.385811 8752.0 104.294853 5483.0 112.985367 8109.0 133.015442 27439.0 137.563995 5463.0 146.024948 63251.0 150.042206 406394.0 209.444443 5732.0 267.002319 6202.0 280.084137 60209.0 282.08432 79702.0 293.921875 5016.0 427.116058 57395.0 559.158875 1384042.0 1073.029785 6271.0 1119.325195 9005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113164 PEPMASS=420.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O5/c1-30-17-6-4-5-16(13-17)24-21(27)15-26-20-8-3-2-7-18(20)19(14-22(26)28)23(29)25-9-11-31-12-10-25/h2-8,13-14H,9-12,15H2,1H3,(H,24,27) INCHIAUX=HWSOTXVUDVRXCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113164 SCANS=10730 59.67664 2793.0 66.745682 3676.0 72.164963 3020.0 82.400726 3292.0 86.061127 245479.0 92.381699 3135.0 107.037537 12616.0 116.050323 6609.0 122.061401 78829.0 128.050766 197043.0 130.066071 39649.0 131.037811 3651.0 139.900223 3508.0 142.066132 7624.0 144.045883 31580.0 146.061584 4387.0 156.045761 50151.0 156.08226 15852.0 157.053406 141434.0 158.025101 47324.0 158.061142 122620.0 172.040573 91813.0 174.056213 68604.0 176.035629 28286.0 184.040527 574844.0 185.048279 42627.0 202.051346 83106.0 208.227982 15164.0 211.088379 3599.0 227.117386 3250.0 228.102631 12910.0 229.098358 120128.0 243.113922 73949.0 245.093384 28600.0 257.093323 330215.0 271.109009 616681.0 273.088379 169468.0 273.121552 6319.0 297.088135 336186.0 305.972809 3282.0 315.099396 3612.0 420.157135 2897251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113165 PEPMASS=466.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O5/c1-30-17-6-4-5-16(13-17)24-21(27)15-26-20-8-3-2-7-18(20)19(14-22(26)28)23(29)25-9-11-31-12-10-25/h2-8,13-14H,9-12,15H2,1H3,(H,24,27) INCHIAUX=HWSOTXVUDVRXCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113165 SCANS=10731 60.2071 2339.0 66.746269 2842.0 70.213821 2399.0 81.853119 2500.0 86.061234 17088.0 95.873329 2214.0 100.502777 2341.0 119.348503 2242.0 122.061462 4439.0 128.051071 10887.0 136.214432 3577.0 157.054184 11758.0 158.061356 9284.0 172.040726 3325.0 174.055847 4378.0 184.04039 33500.0 185.048141 3257.0 202.051834 3098.0 213.411667 2546.0 215.413284 2633.0 229.098602 3340.0 243.114609 5790.0 257.092896 23155.0 271.109436 41041.0 273.090179 5828.0 297.088135 23248.0 347.733917 2468.0 420.157196 376765.0 448.425171 2846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113166 PEPMASS=444.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O5/c1-30-17-6-4-5-16(13-17)24-21(27)15-26-20-8-3-2-7-18(20)19(14-22(26)28)23(29)25-9-11-31-12-10-25/h2-8,13-14H,9-12,15H2,1H3,(H,24,27) INCHIAUX=HWSOTXVUDVRXCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113166 SCANS=10732 52.154419 3312.0 56.818642 3086.0 68.852364 2987.0 73.946823 2945.0 82.392189 3323.0 95.169731 3674.0 123.076698 3222.0 131.117111 3334.0 148.075546 6331.0 149.022705 4115.0 164.034927 3299.0 179.74231 3282.0 282.663422 3688.0 314.947388 3632.0 322.80899 3293.0 359.099335 5542.0 385.002075 5051.0 399.939514 3927.0 403.013367 51973.0 426.143677 29216.0 444.152344 6830588.0 462.164551 16948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113167 PEPMASS=422.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O5/c1-30-17-6-4-5-16(13-17)24-21(27)15-26-20-8-3-2-7-18(20)19(14-22(26)28)23(29)25-9-11-31-12-10-25/h2-8,13-14H,9-12,15H2,1H3,(H,24,27) INCHIAUX=HWSOTXVUDVRXCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113167 SCANS=10733 54.863121 2527.0 58.21257 2494.0 66.445999 2616.0 66.742393 2622.0 70.029198 2542.0 82.395729 3305.0 85.653687 2879.0 98.059914 3107.0 100.075844 18896.0 101.040123 2264.0 114.055077 14474.0 118.649712 3258.0 133.429733 2613.0 158.059769 5158.0 186.054657 17909.0 210.111023 4364.0 227.117844 3665.0 243.113647 5678.0 259.107758 60482.0 271.107391 342646.0 299.102203 1115272.0 312.13266 6001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113168 PEPMASS=534.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Br)c1 INCHI=InChI=1S/C25H20BrN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=DBKGVZPPZXJSBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113168 SCANS=10734 57.950409 2739.0 60.546959 2542.0 78.918579 58455.0 80.916687 6517.0 88.47538 2682.0 116.050377 10366.0 118.665047 2893.0 128.050797 6163.0 130.066437 22711.0 132.045822 4543.0 143.061478 4728.0 144.045639 38550.0 156.069641 5672.0 158.04834 31311.0 158.061493 55782.0 160.040909 10153.0 169.078659 3210.0 169.961411 37528.0 176.071548 10984.0 184.040512 35425.0 202.051468 12274.0 208.159088 4163.0 208.178818 5919.0 245.109573 5541.0 247.124207 134991.0 261.103546 42909.0 263.119324 14976.0 277.098572 38557.0 290.348572 3536.0 291.113983 18631.0 303.219452 3693.0 317.093872 29738.0 323.104309 37874.0 355.00946 79199.0 415.866302 3981.0 488.061798 1427633.0 534.066345 3367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113169 PEPMASS=488.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Br)c1 INCHI=InChI=1S/C25H20BrN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=DBKGVZPPZXJSBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113169 SCANS=10735 73.957893 3936.0 78.918633 290854.0 82.405724 3790.0 91.406357 3103.0 92.050117 6574.0 102.03476 5287.0 104.050331 12739.0 104.29287 4171.0 115.055122 5776.0 116.050529 58170.0 118.066353 4276.0 118.953499 3352.0 128.050522 87303.0 130.065979 105994.0 132.04512 29878.0 142.066025 24194.0 143.061478 21940.0 144.045441 199460.0 144.081284 24033.0 148.076447 6071.0 156.046234 5562.0 156.069275 54150.0 158.048157 150664.0 158.061157 279719.0 160.040314 56675.0 169.077744 33933.0 169.96109 235715.0 169.977859 5559.0 172.040131 16594.0 176.071808 52879.0 184.04039 198869.0 186.056351 22191.0 200.058533 6449.0 202.050949 84538.0 211.972351 4754.0 232.047363 4506.0 232.100754 7212.0 245.108749 41430.0 247.124222 755106.0 248.108627 4595.0 249.10318 13946.0 261.103271 223935.0 263.118958 74452.0 275.083099 21601.0 277.098267 228255.0 291.114075 157372.0 293.092499 19465.0 317.0513 7783.0 317.09314 201805.0 323.103851 379635.0 335.104095 3987.0 355.008972 749174.0 398.998749 4527.0 430.054138 5845.0 445.053772 4668.0 452.198212 22036.0 488.062042 5514818.0 490.896942 4405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113170 PEPMASS=490.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Br)c1 INCHI=InChI=1S/C25H20BrN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=DBKGVZPPZXJSBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113170 SCANS=10736 70.114281 2981.0 73.953644 2696.0 83.650841 2468.0 91.054398 239337.0 92.375053 3520.0 120.913406 2925.0 130.77301 3185.0 140.986481 2832.0 180.08046 6650.0 208.064835 12503.0 214.861099 3216.0 218.095871 35451.0 233.107666 5690.0 259.167267 3072.0 279.112518 13379.0 291.112305 286805.0 309.572723 2941.0 319.107361 1212342.0 332.13858 15647.0 398.680298 3023.0 434.529022 2839.0 489.690369 4225.0 490.085724 3783.0 490.190948 4264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113171 PEPMASS=512.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Br)c1 INCHI=InChI=1S/C25H20BrN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=DBKGVZPPZXJSBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113171 SCANS=10737 84.395508 2839.0 91.054359 130869.0 92.057564 6446.0 98.79039 2789.0 104.277313 3778.0 158.096695 11786.0 162.193451 2842.0 209.014038 2771.0 218.097046 4370.0 234.042877 12037.0 278.086426 4768.0 291.112152 63471.0 292.115021 5770.0 296.097076 3890.0 307.076019 20420.0 319.108551 5284.0 325.086517 5205.0 349.084808 16126.0 353.083649 3185.0 367.093353 3729.0 388.691559 3257.0 436.201111 14706.0 472.056061 3466.0 491.117401 192625.0 491.618927 156837.0 492.113464 74784.0 500.122498 186428.0 500.624664 167917.0 501.12323 90507.0 511.629974 99018.0 512.057556 1980453.0 512.128601 83052.0 512.63269 37547.0 521.648071 4372.0 528.026062 3497.0 546.030273 6075.0 552.043274 3894.0 553.084229 40401.0 589.59314 3205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113172 PEPMASS=432.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C26H29N3O3/c1-17-13-18(2)25(19(3)14-17)27-23(30)16-29-22-10-6-5-9-20(22)21(15-24(29)31)26(32)28-11-7-4-8-12-28/h5-6,9-10,13-15H,4,7-8,11-12,16H2,1-3H3,(H,27,30) INCHIAUX=NFUZCPRJHPTWRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113172 SCANS=10738 69.070282 4350.0 82.065353 5888.0 84.081032 19696.0 98.096458 61586.0 104.283493 3029.0 110.059669 4057.0 112.075653 38962.0 158.060333 17471.0 160.241287 2993.0 186.055084 65350.0 213.066284 6299.0 225.139313 32070.0 241.133133 41971.0 257.128143 152339.0 269.128174 1435858.0 297.123047 4556604.0 310.152985 46543.0 432.230377 24615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113173 PEPMASS=454.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C26H29N3O3/c1-17-13-18(2)25(19(3)14-17)27-23(30)16-29-22-10-6-5-9-20(22)21(15-24(29)31)26(32)28-11-7-4-8-12-28/h5-6,9-10,13-15H,4,7-8,11-12,16H2,1-3H3,(H,27,30) INCHIAUX=NFUZCPRJHPTWRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113173 SCANS=10739 118.651588 3687.0 219.653076 3025.0 235.707184 4305.0 269.128845 16708.0 270.131134 7393.0 287.142059 3745.0 297.123444 25855.0 298.12558 12907.0 299.129181 7520.0 315.097168 3285.0 315.133484 15166.0 319.104004 14176.0 371.137238 23490.0 436.197723 12321.0 451.711121 10087.0 453.671936 50689.0 454.20993 5981637.0 456.723511 13933.0 462.678284 18365.0 463.18042 18591.0 474.684937 12665.0 475.180542 3861.0 495.231781 4942.0 716.60144 3482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113174 PEPMASS=430.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C26H29N3O3/c1-17-13-18(2)25(19(3)14-17)27-23(30)16-29-22-10-6-5-9-20(22)21(15-24(29)31)26(32)28-11-7-4-8-12-28/h5-6,9-10,13-15H,4,7-8,11-12,16H2,1-3H3,(H,27,30) INCHIAUX=NFUZCPRJHPTWRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113174 SCANS=10740 56.85556 2274.0 64.805634 2763.0 67.851677 2292.0 92.394333 3136.0 95.824463 2707.0 104.994301 2358.0 120.782303 2484.0 128.050644 50802.0 156.045776 3453.0 157.053177 25243.0 158.024643 12639.0 172.040573 9650.0 174.056717 2715.0 176.035873 4758.0 184.040482 51705.0 187.354462 2767.0 203.549728 2583.0 209.739624 6049.0 225.13887 4261.0 227.118774 24644.0 241.135025 43971.0 243.113922 5115.0 255.114487 28030.0 269.129517 83314.0 271.109314 45101.0 295.109314 4062.0 319.146149 2803.0 402.217468 13552.0 430.213654 510126.0 452.935822 2773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113175 PEPMASS=476.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C26H29N3O3/c1-17-13-18(2)25(19(3)14-17)27-23(30)16-29-22-10-6-5-9-20(22)21(15-24(29)31)26(32)28-11-7-4-8-12-28/h5-6,9-10,13-15H,4,7-8,11-12,16H2,1-3H3,(H,27,30) INCHIAUX=NFUZCPRJHPTWRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113175 SCANS=10741 63.23782 2396.0 67.226181 2629.0 114.691559 2736.0 118.675667 2815.0 157.995483 2428.0 158.454865 2416.0 168.015549 2549.0 193.156189 2721.0 430.213348 16583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113176 PEPMASS=227.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113176 SCANS=10742 51.688808 2082.0 56.799019 2121.0 66.679832 2085.0 66.742989 2308.0 100.828117 2342.0 119.05056 3538.0 130.983658 10781.0 139.113235 11190.0 141.070786 12514.0 143.050323 69062.0 145.02919 4115.0 157.065582 21458.0 158.978622 15095.0 159.081375 33725.0 159.10318 3853.0 181.066513 9133.0 182.073181 4716.0 183.081787 51201.0 185.060898 196466.0 210.749313 3452.0 225.055344 3342.0 226.058075 4963.0 227.071686 1648173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113177 PEPMASS=227.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113177 SCANS=10743 59.01326 2923.0 73.954147 2672.0 90.106506 2597.0 119.049698 3234.0 130.983978 18645.0 139.113174 3940.0 141.071075 10928.0 143.050232 81147.0 145.030106 2740.0 157.065933 28597.0 158.978653 42662.0 159.081665 38537.0 159.103088 14678.0 168.057693 2636.0 180.911148 3290.0 181.065979 11296.0 182.07431 11316.0 183.004349 5672.0 183.081619 61723.0 185.060989 247476.0 208.428741 11236.0 209.061951 2848.0 212.046951 2986.0 225.055893 3205.0 226.058975 9064.0 226.828339 2544.0 227.071655 2226163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113178 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113178 SCANS=10744 55.018261 3176.0 68.997513 3817.0 71.252373 2714.0 78.81424 3131.0 82.900108 2379.0 85.028633 3494.0 91.054367 91151.0 95.049309 14038.0 96.512863 2260.0 107.049156 286123.0 109.028168 3884.0 111.044167 45975.0 118.639389 2858.0 119.049149 256761.0 120.05719 21628.0 121.028168 18023.0 123.043922 13536.0 135.044067 674461.0 136.051651 22196.0 141.070084 18498.0 145.064804 26958.0 153.069458 4447.0 155.085617 11327.0 157.064377 5152.0 159.080536 9682.0 165.070007 35791.0 167.122177 2311.0 169.064377 9950.0 171.0439 3375.0 173.059875 2975.0 173.628647 3192.0 176.618866 2511.0 183.080338 91986.0 187.074997 16498.0 193.063995 21598.0 199.07547 2883.0 201.091049 16878.0 211.053726 4502.0 211.075378 93745.0 214.060883 2572.0 228.073074 3466.0 229.085815 1614899.0 229.140305 202237.0 229.233856 17387.0 247.292221 3041.0 272.548859 2922.0 324.627991 2683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113179 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113179 SCANS=10745 55.01825 2713.0 59.448109 2598.0 66.689217 2428.0 68.997383 4573.0 75.860413 2913.0 79.0215 16116.0 79.054268 4464.0 84.415916 2537.0 85.02858 3758.0 91.05423 180611.0 95.049347 24441.0 102.035973 2945.0 102.633263 2526.0 104.281349 3163.0 107.048973 511769.0 109.028282 15067.0 110.036263 3761.0 111.043892 76368.0 116.691391 2564.0 118.648903 3746.0 119.049004 392763.0 120.05674 53216.0 121.019127 3458.0 121.028259 36370.0 123.043716 27775.0 135.043854 1024364.0 136.051651 36499.0 136.205261 3328.0 141.069366 18465.0 145.064468 44599.0 153.069336 14283.0 155.085556 21100.0 157.064423 13448.0 159.080093 20839.0 160.052216 4411.0 165.069534 72548.0 169.064301 11233.0 171.044052 5619.0 173.058243 3423.0 173.096313 3763.0 183.080048 136527.0 184.169342 5428.0 187.074295 21046.0 193.063705 35287.0 197.058777 3584.0 201.090897 18325.0 211.052109 5886.0 211.074783 145253.0 212.079407 4106.0 214.06134 3202.0 228.073181 6342.0 229.085449 2487876.0 229.139786 352496.0 229.228699 19753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113180 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113180 SCANS=10746 50.129471 2042.0 64.673286 2743.0 73.954041 2974.0 77.797211 2037.0 92.138702 2233.0 118.354317 2000.0 118.656677 2416.0 157.969482 2376.0 204.956482 3576.0 219.950729 2092.0 226.876373 2165.0 227.071564 125785.0 228.8927 8016.0 244.824524 2445.0 266.96524 2373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113181 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113181 SCANS=10747 50.747089 2136.0 58.00264 2100.0 66.743629 2116.0 80.989433 2024.0 82.3993 2532.0 104.285477 2431.0 112.42749 2077.0 136.75621 2296.0 136.79805 2116.0 186.429337 2383.0 193.051224 15305.0 211.338577 3530.0 227.071579 108096.0 263.252228 2639.0 273.04129 2415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113182 PEPMASS=228.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113182 SCANS=10748 51.28236 2099.0 54.349892 2284.0 60.04488 3000.0 66.731499 2495.0 68.997528 2339.0 71.339241 2543.0 88.290611 2135.0 90.023804 2359.0 102.001122 2335.0 102.037132 2239.0 102.139572 2548.0 127.439682 1984.0 136.188004 2534.0 137.421234 1964.0 144.057373 4331.0 145.065216 2350.0 157.06488 3623.0 171.044403 3793.0 173.059753 5450.0 181.064774 4269.0 181.950363 2662.0 182.072754 12801.0 183.080673 4920.0 185.059555 9782.0 186.067673 9169.0 193.064331 2454.0 199.075424 9880.0 210.066986 29614.0 211.075104 84281.0 213.054535 14300.0 225.282761 2028.0 227.070084 109626.0 228.077896 739444.0 228.231842 109723.0 354.131378 2533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113183 PEPMASS=228.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113183 SCANS=10749 55.157059 1964.0 60.0448 3304.0 63.125832 2263.0 66.741562 2176.0 78.914543 2238.0 91.753143 2260.0 92.375862 2304.0 93.739571 1929.0 93.9049 2410.0 106.335007 2357.0 163.94017 4900.0 173.058884 4445.0 181.063034 2699.0 181.949951 3050.0 182.072739 9968.0 183.080658 8391.0 185.05986 9236.0 186.066345 4637.0 199.074966 15055.0 200.082733 3014.0 210.0672 28019.0 211.075256 81975.0 213.054214 17088.0 227.069931 92092.0 228.077698 660726.0 228.231888 106037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113184 PEPMASS=140.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113184 SCANS=10750 70.942627 52666.0 78.03437 47378.0 86.635452 43690.0 92.363861 34981.0 96.044937 68384.0 111.968681 47474.0 112.039261 141334.0 116.972214 50771.0 131.281891 39338.0 140.034271 28087422.0 211.485352 33085.0 236.419495 34905.0 260.238647 35372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113185 PEPMASS=138.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113185 SCANS=10751 56.357368 14386.0 65.338257 13210.0 66.741562 17992.0 94.029663 6530772.0 95.824303 14689.0 106.00946 15273.0 138.019287 551224.0 139.989731 13979.0 149.284912 15830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113186 PEPMASS=140.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113186 SCANS=10752 50.19289 2236.0 54.043839 2323.0 54.947369 3655.0 57.695599 2274.0 57.9352 4712.0 58.247589 2775.0 60.957932 2541.0 61.011028 26141.0 62.990379 15932.0 63.99818 70020.0 65.006104 3212.0 65.436821 2424.0 69.989601 2459.0 70.942169 11533.0 72.516472 3243.0 74.096771 113072.0 78.033943 17779.0 78.994888 3697.0 79.016708 4942.0 79.02153 99488.0 80.789513 2855.0 82.00843 5404.0 88.000214 25644.0 88.952339 2981.0 88.998009 11546.0 92.387283 2317.0 93.477638 3280.0 95.828491 2435.0 96.044456 15646.0 97.005363 9526.0 99.990997 3339.0 101.484596 14697.0 102.482384 21293.0 108.99646 20775.0 109.010193 6920.0 109.994133 27995.0 110.008728 26640.0 110.489861 67088.0 110.49807 3189.0 110.9916 9163.0 111.487717 90287.0 111.968758 4799.0 112.039146 35974.0 112.229477 2912.0 114.089073 12289.0 116.972214 21937.0 117.504372 4567.0 118.001617 52312.0 118.502792 10656.0 118.999474 84016.0 119.495239 11361.0 120.493317 13841.0 128.004654 3359.0 131.994736 14680.0 132.498611 224857.0 132.99971 15032.0 139.605637 4040.0 140.034256 3650046.0 140.067581 162729.0 140.465836 3486.0 140.996124 7976.0 157.010666 3533.0 159.006546 106121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113187 PEPMASS=138.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113187 SCANS=10753 56.706169 2021.0 59.33992 2060.0 66.210533 2246.0 94.029839 1976711.0 110.024773 2550.0 132.94429 1987.0 138.019684 172950.0 145.875626 2200.0 146.402756 2465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113188 PEPMASS=303.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=SIZZGLHHFQZDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113188 SCANS=10754 58.57724 2962.0 60.564709 2664.0 72.008987 41544.0 72.045242 41961.0 74.02459 36427.0 82.404823 2996.0 84.008957 4035.0 86.024078 2713.0 98.024834 523112.0 99.008858 25261.0 111.032738 5996.0 112.040482 45591.0 116.050667 258567.0 130.051437 5362.0 130.066422 3045.0 142.066284 95697.0 156.030502 48654.0 159.092834 72813.0 186.056122 111707.0 195.093277 4207.0 197.087479 4336.0 197.108398 136389.0 199.839279 3497.0 203.08287 1508054.0 215.119675 6799.0 223.087814 267545.0 241.070236 5026.0 241.098328 165105.0 285.088379 1647297.0 303.098694 318741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113189 PEPMASS=305.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=SIZZGLHHFQZDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113189 SCANS=10755 55.018391 19100.0 73.028717 50249.0 74.024689 2915.0 79.362823 3032.0 88.03949 26290.0 89.800827 3120.0 92.361008 2914.0 100.039589 5790.0 101.023354 298236.0 118.050034 12051.0 118.065262 36448.0 118.635513 3465.0 119.033234 3313.0 120.708931 3378.0 130.06514 777979.0 132.080719 115273.0 138.874924 3205.0 142.064804 32670.0 143.073441 3976.0 144.043854 7413.0 144.08078 87086.0 146.059998 589220.0 158.045273 4711.0 158.085037 3782.0 159.09166 1092488.0 160.075653 21931.0 169.075409 26190.0 170.045975 5660.0 170.059937 156499.0 187.086624 149635.0 188.070526 2421992.0 195.091339 4758.0 196.075989 7586.0 205.097046 541336.0 213.102219 42746.0 214.086914 4240.0 223.085922 51870.0 224.070389 4992.0 232.097137 6795.0 241.096817 365365.0 251.082184 3878.0 259.107452 1680359.0 269.091736 329592.0 281.871582 3516.0 287.102264 907001.0 305.112671 460703.0 328.877228 3653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113190 PEPMASS=327.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=SIZZGLHHFQZDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113190 SCANS=10756 53.837238 2312.0 65.559418 2852.0 80.214897 3203.0 96.005577 21925.0 98.984268 49596.0 115.487518 2674.0 123.005432 4314.0 141.015854 156329.0 159.091278 2939.0 174.992645 19875.0 178.192413 2624.0 181.073563 213463.0 182.057449 18752.0 210.052521 37646.0 210.354691 2870.0 212.452332 3858.0 227.078995 576134.0 250.999481 3506.0 309.082031 11494.0 327.09491 3420625.0 331.781738 3058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113191 PEPMASS=607.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=SIZZGLHHFQZDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113191 SCANS=10757 57.799358 2808.0 71.660454 2750.0 75.859848 2775.0 92.379333 3219.0 98.024803 64139.0 111.032478 3584.0 112.040489 3115.0 116.050926 22012.0 136.207184 3158.0 138.379211 2530.0 142.066345 12070.0 156.030411 5721.0 159.092438 5980.0 186.056107 12455.0 197.108459 23977.0 203.082916 182135.0 204.852905 3255.0 223.087692 38383.0 238.024948 3221.0 241.098495 12704.0 279.270721 2867.0 285.088379 149058.0 303.098999 422415.0 348.718475 2880.0 522.900024 3422.0 607.205444 4566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113192 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=monocrotaline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113192 SCANS=10758 65.784073 7094.0 67.042053 37455.0 68.049843 24540.0 78.053543 5833.0 80.049667 25131.0 82.065353 8711.0 91.05481 7927.0 92.37516 5633.0 93.057533 7958.0 93.069923 13686.0 94.065163 258698.0 95.072983 141011.0 96.080452 20632.0 106.065117 32191.0 108.080551 37498.0 110.059753 30652.0 120.080643 876678.0 121.08847 1596441.0 122.096283 275217.0 123.103783 5583.0 131.483002 5345.0 136.075638 28145.0 136.11235 5640.0 138.091202 245885.0 139.098877 53237.0 140.106842 53304.0 146.096115 9672.0 148.112106 34331.0 153.078339 29497.0 156.101883 32228.0 164.106781 314834.0 166.085968 11573.0 180.100815 8972.0 182.117737 40445.0 184.09729 71305.0 185.068985 6858.0 192.101547 37772.0 194.117279 468433.0 195.124985 71282.0 208.097977 9164.0 210.111938 128651.0 212.127731 27657.0 227.115021 9289.0 228.123978 49853.0 236.129318 9751.0 237.135376 964186.0 238.117798 10676.0 238.143036 223256.0 252.121841 34435.0 254.137711 31908.0 270.134644 10163.0 280.153687 623859.0 298.164307 196507.0 308.14801 11714.0 324.647278 8034.0 326.158997 27602558.0 327.68396 9772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113193 PEPMASS=348.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=monocrotaline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113193 SCANS=10759 56.290428 1986.0 70.600609 1995.0 82.406036 2286.0 90.561256 2378.0 109.680603 2310.0 112.436653 2020.0 117.38517 2464.0 120.080521 41366.0 140.884476 2470.0 161.67186 2599.0 200.740753 2181.0 252.444489 3197.0 347.857208 9351.0 348.140869 453830.0 365.865173 3626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113194 PEPMASS=408.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H22FN3O3/c24-18-9-3-4-10-19(18)25-21(28)15-27-20-11-5-2-8-16(20)17(14-22(27)29)23(30)26-12-6-1-7-13-26/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,25,28) INCHIAUX=ZQXBQBAZHPOSLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113194 SCANS=10760 60.657391 2867.0 69.070412 5584.0 82.391281 3002.0 84.081047 14489.0 98.096558 79565.0 110.261757 2795.0 112.075813 51193.0 135.979584 3726.0 157.958221 3699.0 158.059875 12723.0 169.075943 6094.0 186.055069 82568.0 213.06543 7529.0 225.138092 48311.0 241.133682 33254.0 257.128204 217911.0 269.128235 1442965.0 297.123138 4535681.0 310.154205 33856.0 375.547302 3630.0 388.013885 3556.0 408.132477 20214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113195 PEPMASS=430.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H22FN3O3/c24-18-9-3-4-10-19(18)25-21(28)15-27-20-11-5-2-8-16(20)17(14-22(27)29)23(30)26-12-6-1-7-13-26/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,25,28) INCHIAUX=ZQXBQBAZHPOSLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113195 SCANS=10761 55.77261 3113.0 58.234032 3691.0 61.01923 2804.0 79.87796 3342.0 84.112083 3044.0 92.373047 4606.0 93.349312 3331.0 103.360786 3173.0 104.277283 4301.0 130.628922 3432.0 134.181183 3597.0 208.657516 6761.0 208.679871 6854.0 211.455307 3595.0 329.385223 3374.0 347.08078 42820.0 376.38028 4332.0 412.14389 42015.0 430.15332 10628946.0 448.168671 6528.0 449.5401 3286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113196 PEPMASS=521.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Betnovate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=SNHRLVCMMWUAJD-SUYDQAKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113196 SCANS=10762 73.978668 3931.0 93.375862 2801.0 101.060966 166639.0 104.319962 3395.0 112.985817 119336.0 118.694473 2806.0 160.634567 3075.0 180.972794 23743.0 209.385605 10543.0 248.960587 81491.0 304.988708 3404.0 316.94754 55878.0 353.17511 20021.0 361.183014 12279.0 373.128082 4987.0 373.182312 143504.0 384.935608 48972.0 416.978119 10498.0 419.190674 11058.0 436.985199 4446.0 452.921844 3514.0 455.246521 14623.0 475.250427 80118.0 520.985657 19116.0 521.256104 815797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113197 PEPMASS=477.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Betnovate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=SNHRLVCMMWUAJD-SUYDQAKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113197 SCANS=10763 57.07029 20676.0 57.192471 3354.0 69.033707 4519.0 69.069977 15581.0 75.04451 4741.0 79.054573 7478.0 81.069977 7444.0 83.085472 4815.0 85.065292 23470.0 85.728897 3656.0 90.976639 3195.0 91.054268 14967.0 93.069839 27662.0 95.049103 5427.0 95.085678 71983.0 97.064484 5359.0 103.075256 22545.0 105.069656 24399.0 107.085426 104101.0 109.064407 4065.0 109.101212 59832.0 111.080063 6785.0 119.085541 66064.0 121.064743 57753.0 121.101196 48136.0 123.080383 81519.0 123.115753 3755.0 125.059822 5713.0 125.09581 20973.0 131.085464 13841.0 133.063889 4472.0 133.100998 33123.0 135.080383 110609.0 137.095749 35607.0 143.08548 20855.0 145.064285 19394.0 145.100861 25035.0 147.080261 249652.0 149.095947 53037.0 151.076157 5003.0 151.111496 19521.0 153.090912 113676.0 157.101181 13262.0 158.073166 4046.0 159.080429 82856.0 161.059814 4780.0 161.095642 63998.0 163.074707 3989.0 163.111145 4780.0 165.090561 14923.0 167.106567 68658.0 169.064743 12242.0 171.080276 181174.0 171.115967 6817.0 173.09581 84887.0 175.111664 5230.0 177.091217 21793.0 179.085846 4758.0 183.080292 14230.0 185.096008 162201.0 187.075104 107699.0 187.111938 13377.0 189.090881 12231.0 191.105942 4664.0 193.102325 3560.0 195.081482 5941.0 195.10141 12578.0 197.095947 28084.0 199.075562 4819.0 199.111679 23366.0 203.107162 7660.0 208.087173 7511.0 209.095459 39332.0 210.103546 6546.0 211.111298 40115.0 213.090942 4879.0 213.127014 40407.0 215.106094 4464.0 221.095947 39881.0 222.105194 5475.0 222.887512 3634.0 223.111557 74093.0 224.119949 6290.0 225.126083 23834.0 227.106537 7455.0 227.930862 3304.0 230.105865 4275.0 231.115631 5357.0 233.094604 5089.0 234.103043 16254.0 235.111633 44885.0 236.120148 5997.0 237.127197 35417.0 239.105179 28655.0 239.142014 15955.0 241.159607 5771.0 245.098297 5441.0 245.131729 6688.0 247.111298 13042.0 248.118408 20647.0 249.12709 41945.0 250.135635 4330.0 251.141617 19836.0 253.158539 17529.0 259.111725 7944.0 259.14743 4042.0 260.118835 7729.0 261.126892 40006.0 261.161163 11467.0 262.134033 31717.0 263.112213 7408.0 263.142487 136635.0 264.150269 26315.0 265.124634 5611.0 265.158539 16100.0 267.139313 6136.0 267.17337 14370.0 272.119141 6483.0 273.125366 4739.0 274.134277 17044.0 275.141998 54984.0 276.149292 25739.0 277.125336 7971.0 277.157867 130797.0 278.131531 4211.0 278.165924 110131.0 279.142853 28241.0 279.173798 807839.0 281.152161 15799.0 281.186768 10830.0 286.134521 14669.0 289.123779 7272.0 289.158203 63448.0 290.129852 3920.0 291.138184 10947.0 291.173492 154626.0 293.151855 3991.0 295.133392 12364.0 295.169098 54017.0 296.175751 5788.0 297.18576 51335.0 299.180359 7092.0 301.158356 91031.0 301.388672 3489.0 306.161194 6403.0 307.168915 82222.0 309.184357 100333.0 311.164429 13816.0 319.168579 283614.0 325.178802 65138.0 327.195984 25143.0 337.17926 491539.0 339.176849 3754.0 355.189758 982114.0 357.184479 27708.0 373.200409 12477.0 457.257935 205713.0 459.251038 4241.0 477.185791 5869.0 477.263672 166816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113198 PEPMASS=511.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Betnovate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=SNHRLVCMMWUAJD-SUYDQAKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113198 SCANS=10764 50.4505 2158.0 58.711609 2845.0 82.426086 2476.0 89.060783 2621.0 102.956642 14526.0 104.317062 2959.0 112.985687 11661.0 122.577667 2529.0 185.600784 2880.0 238.932373 5485.0 290.3255 2570.0 303.574127 2995.0 306.918335 4262.0 374.903076 4125.0 393.948547 2718.0 510.984009 5386.0 511.227112 249532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113199 PEPMASS=227.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methoxychromone-3-carboxaldehyde CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2occ(C=O)c(=O)c2c1 INCHI=InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 INCHIAUX=ILFXSWVYDSZVBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113199 SCANS=10765 50.720058 2264.0 60.5429 2129.0 66.379547 2225.0 71.844612 2245.0 90.97673 18732.0 92.388107 2618.0 93.609444 2163.0 111.950607 2268.0 158.964355 2443.0 184.098877 3749.0 198.475815 2243.0 211.716492 3590.0 227.031342 2359221.0 245.04126 9844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113200 PEPMASS=205.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methoxychromone-3-carboxaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2occ(C=O)c(=O)c2c1 INCHI=InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 INCHIAUX=ILFXSWVYDSZVBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113200 SCANS=10766 53.00296 3532.0 64.197769 2604.0 66.739929 2605.0 92.38578 2682.0 104.29686 2668.0 113.963837 5877.0 119.567741 2712.0 121.064598 2870.0 122.773956 3029.0 134.036209 4844.0 140.514038 3417.0 149.022812 13480.0 149.520233 4689.0 150.503799 3461.0 151.039459 19332.0 160.17894 3160.0 161.026672 3843.0 162.031281 30462.0 171.548706 2830.0 175.038406 5491.0 177.054474 26330.0 190.025681 42395.0 203.03273 21669.0 205.049515 6296877.0 213.642288 3074.0 221.044327 971025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113201 PEPMASS=239.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=79966-13-5 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21 INCHI=InChI=1S/C10H7ClN2O3/c1-12-7-5-3-2-4-6(7)8(11)9(10(12)14)13(15)16/h2-5H,1H3 INCHIAUX=KPDOVJBEKCRATD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113201 SCANS=10767 80.592888 2405.0 91.516823 2383.0 126.616112 2417.0 158.060425 13674.0 164.026169 3041.0 165.034103 52516.0 177.386063 2697.0 180.021133 156878.0 181.028961 17480.0 187.050674 5664.0 192.021118 4745.0 193.028976 55807.0 208.016098 834764.0 209.023743 80123.0 222.01915 136286.0 222.039459 2781.0 238.070328 3929.0 239.02179 3150472.0 250.412735 2471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113202 PEPMASS=517.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,4-Dichloro-5-[(2-nitrophenyl)sulfanyl]-3b,4,5,6,6a,7,9,9a,10,12a-decahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cc(Cl)cc3c2N1CC1CC=CC31 INCHI=InChI=1S/C25H22Cl2N2O4S/c26-13-8-15-14-5-3-4-12(14)11-28-23(15)16(9-13)21-17(24(28)25(30)31)10-20(22(21)27)34-19-7-2-1-6-18(19)29(32)33/h1-3,5-9,12,14,17,20-22,24H,4,10-11H2,(H,30,31) INCHIAUX=WJEJCBPKPWKMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113202 SCANS=10768 53.912651 2823.0 54.29332 3040.0 75.133888 2654.0 90.346848 3155.0 92.384567 2916.0 97.028473 27388.0 98.005997 13541.0 138.000381 5750.0 153.995346 3707.0 161.096252 3812.0 164.026657 16201.0 194.096207 3668.0 202.041504 4306.0 211.852966 3112.0 214.040955 13882.0 215.050079 3814.0 216.057297 34145.0 216.078476 4524.0 229.065231 25745.0 230.073013 32093.0 234.021683 13640.0 239.048965 4207.0 240.055954 10447.0 241.064087 5117.0 242.038223 3707.0 242.043076 4670.0 242.072861 69096.0 246.128845 5266.0 260.04657 37572.0 262.062927 18244.0 268.088165 15832.0 278.072754 3877.0 280.088257 398250.0 281.095551 84048.0 282.103851 352438.0 284.048157 4840.0 286.063049 5584.0 292.132751 3985.0 296.081879 4881.0 298.099152 43116.0 308.082794 4313.0 316.064301 4472.0 324.077972 159988.0 324.120239 6626.0 326.093536 306201.0 327.101257 126692.0 327.142395 6073.0 362.07196 3110.0 363.077728 13795.0 369.111969 3275.0 401.08786 6701.0 415.05011 26537.0 435.092834 50507.0 439.053375 4125.0 451.027527 5847.0 453.101837 62802.0 471.069916 5530.0 475.028839 3543.0 481.097504 838787.0 517.074341 1419979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113203 PEPMASS=515.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,4-Dichloro-5-[(2-nitrophenyl)sulfanyl]-3b,4,5,6,6a,7,9,9a,10,12a-decahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cc(Cl)cc3c2N1CC1CC=CC31 INCHI=InChI=1S/C25H22Cl2N2O4S/c26-13-8-15-14-5-3-4-12(14)11-28-23(15)16(9-13)21-17(24(28)25(30)31)10-20(22(21)27)34-19-7-2-1-6-18(19)29(32)33/h1-3,5-9,12,14,17,20-22,24H,4,10-11H2,(H,30,31) INCHIAUX=WJEJCBPKPWKMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113203 SCANS=10769 57.975361 4951.0 60.54707 3542.0 67.109497 2829.0 70.766479 2866.0 73.966248 3958.0 78.034813 11417.0 82.410782 3225.0 90.034813 46893.0 90.939751 2660.0 96.266563 2866.0 104.302353 3732.0 106.029869 34748.0 120.999168 6601.0 122.024887 18567.0 134.006958 14290.0 136.234314 4175.0 138.001968 5593.0 146.961227 4883.0 153.996918 1943760.0 157.994537 4016.0 174.956055 53141.0 190.475159 3070.0 209.144348 11502.0 242.942795 43942.0 294.069336 19611.0 310.931671 18089.0 378.919128 26500.0 379.154388 3914.0 479.083984 893980.0 494.979828 4048.0 514.984253 24338.0 515.060669 451040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113204 PEPMASS=409.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 15-acetyl-5-ethyl-5,15-diazahexacyclo[14.2.2.1<1,5>.0<8,16>.0<8,21>.0<9 ,14>]henicosa-9,11,13-triene-17-carboxylate, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[N+]12CCCC34CCC5(C(C(=O)OC)C3)N(C(C)=O)c3ccccc3C5(CC1)C42 INCHI=InChI=1S/C25H33N2O3/c1-4-27-14-7-10-23-11-12-25(19(16-23)21(29)30-3)24(13-15-27,22(23)27)18-8-5-6-9-20(18)26(25)17(2)28/h5-6,8-9,19,22H,4,7,10-16H2,1-3H3/q+1 INCHIAUX=LETLXEQFYFDEOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113204 SCANS=10770 63.868328 3757.0 72.080887 4935.0 74.070534 4147.0 82.39225 3047.0 86.096581 22974.0 90.236458 2942.0 92.368477 3696.0 112.111641 5542.0 124.11187 20622.0 128.106873 4743.0 133.348618 3137.0 136.197922 3902.0 162.053909 3011.0 202.085709 3001.0 209.294403 4278.0 209.314331 7323.0 222.128204 3846.0 224.142273 5030.0 236.143417 6891.0 278.154236 3654.0 281.200562 12314.0 296.165924 4473.0 308.164093 4954.0 321.196899 5345.0 329.263885 3083.0 335.212616 21938.0 337.190338 7122.0 349.227814 6589.0 365.183044 5012.0 367.237396 132666.0 377.221771 16110.0 379.200195 17930.0 381.219055 6020.0 401.255493 3577.0 409.24762 6799027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113205 PEPMASS=388.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(4-methylphenyl)amino]methyl}-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazolin e-2-thione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nn(CNc3ccc(C)cc3)c(=S)o2)cc(OC)c1OC INCHI=InChI=1S/C19H21N3O4S/c1-12-5-7-14(8-6-12)20-11-22-19(27)26-18(21-22)13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10,20H,11H2,1-4H3 INCHIAUX=LZCFOUURNUCRRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113205 SCANS=10771 50.476662 3760.0 58.050961 2887.0 75.076576 3133.0 80.04995 3488.0 92.391579 3933.0 99.863823 2816.0 104.307777 3601.0 106.065063 17854.0 107.073143 23772.0 118.065109 62353.0 119.072937 191219.0 132.750168 3132.0 135.067627 42335.0 148.063034 21213.0 151.062683 590012.0 165.065796 810239.0 196.075607 103927.0 208.164337 16261.0 210.090775 38722.0 223.063477 6338.0 224.070374 2905163.0 254.081223 7635.0 311.046021 3454.0 388.128601 5794809.0 406.139038 116010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113206 PEPMASS=184.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-FLUORO-DL-PHENYLALANINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(F)cc1)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=XWHHYOYVRVGJJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113206 SCANS=10772 50.29565 5117.0 50.826309 5833.0 66.386597 4654.0 67.184601 4512.0 68.729942 4691.0 72.937462 22062.0 91.054298 76967.0 97.038559 4718.0 97.045052 50949.0 97.201897 4855.0 103.054314 5675.0 109.04541 31771.0 111.060204 9309.0 113.963814 6290.0 117.058128 8674.0 118.065102 1026983.0 121.044731 403230.0 121.054749 12027.0 123.060242 7395.0 125.039757 955785.0 136.198242 5392.0 137.064728 6294.0 137.652649 11401.0 138.071381 24582240.0 138.49176 8721.0 139.055374 5196.0 146.740509 5453.0 149.039688 1162788.0 156.975159 6522.0 160.970032 6354.0 166.065384 10760.0 167.050186 1257134.0 184.076736 1625124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113207 PEPMASS=182.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-FLUORO-DL-PHENYLALANINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(F)cc1)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=XWHHYOYVRVGJJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113207 SCANS=10773 55.036732 2485.0 57.83696 2262.0 63.331581 2293.0 63.419899 2203.0 72.008743 279604.0 87.925331 10620.0 94.314133 2119.0 103.920036 4281.0 111.789993 2542.0 115.748512 2486.0 121.045807 373827.0 125.942291 2689.0 136.056793 40343.0 136.983627 3673.0 137.040787 20119.0 137.807922 2783.0 137.90892 3160.0 137.987183 4390.0 138.072952 2939.0 164.05162 15674.0 165.035736 1253900.0 181.89772 13558.0 182.062378 1626174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113208 PEPMASS=434.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H19N5O3S/c1-13-3-9-17(10-4-13)27-20-19(21(30)24-12-23-20)26-22(27)31-11-18(29)25-16-7-5-15(6-8-16)14(2)28/h3-10,12H,11H2,1-2H3,(H,25,29)(H,23,24,30) INCHIAUX=QTZHNNMDOCHFGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113208 SCANS=10774 59.154171 3750.0 63.157421 3492.0 73.947899 3917.0 76.203056 4016.0 99.117104 4186.0 102.603287 3723.0 158.072968 4567.0 162.037766 4445.0 171.872177 4176.0 189.047943 6656.0 190.031952 6497.0 190.873734 4533.0 212.081512 153531.0 213.089645 79258.0 216.059189 19545.0 230.038055 121100.0 238.083633 16616.0 244.053589 1304486.0 257.048767 407341.0 257.08017 9518.0 262.06427 107503.0 271.064423 4117620.0 299.059296 13795164.0 300.396088 5414.0 416.116913 22055.0 434.127319 2206944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113209 PEPMASS=432.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H19N5O3S/c1-13-3-9-17(10-4-13)27-20-19(21(30)24-12-23-20)26-22(27)31-11-18(29)25-16-7-5-15(6-8-16)14(2)28/h3-10,12H,11H2,1-2H3,(H,25,29)(H,23,24,30) INCHIAUX=QTZHNNMDOCHFGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113209 SCANS=10775 57.97514 14071.0 65.014038 12060.0 65.998177 12861.0 73.332733 2631.0 92.02549 21348.0 97.667236 2683.0 102.047722 2641.0 113.650612 2881.0 151.022568 4332.0 155.061584 156072.0 173.04808 105158.0 178.033157 44474.0 198.068909 5639.0 206.028152 313456.0 213.07811 17060.0 225.078232 365373.0 228.056656 2767.0 240.089386 64432.0 241.073044 19043.0 255.035339 13465.0 256.042358 218568.0 257.050293 212019.0 257.08197 3663.0 269.051117 27466.0 271.06601 69842.0 297.044983 51872.0 358.131073 155696.0 432.113556 1427712.0 437.094574 3075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113210 PEPMASS=456.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H19N5O3S/c1-13-3-9-17(10-4-13)27-20-19(21(30)24-12-23-20)26-22(27)31-11-18(29)25-16-7-5-15(6-8-16)14(2)28/h3-10,12H,11H2,1-2H3,(H,25,29)(H,23,24,30) INCHIAUX=QTZHNNMDOCHFGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113210 SCANS=10776 51.16518 2656.0 60.2467 2858.0 70.056213 2887.0 96.406387 3289.0 104.270218 5030.0 118.641876 3614.0 209.14827 6285.0 249.048721 4243.0 249.073044 28664.0 279.031128 76849.0 280.03833 88098.0 321.039703 25596.0 413.088684 5514.0 455.102203 4403.0 456.109528 7036637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113211 PEPMASS=455.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](8-methoxy-2-oxochromen-3-yl)carboxamid e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12 INCHI=InChI=1S/C22H19BrN2O4/c1-12-15(16-11-14(23)6-7-18(16)25-12)8-9-24-21(26)17-10-13-4-3-5-19(28-2)20(13)29-22(17)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,24,26) INCHIAUX=RALJCZKIMROZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113211 SCANS=10777 79.370651 3599.0 82.405434 4916.0 86.972557 4264.0 115.053329 3998.0 118.662857 4014.0 129.069519 6595.0 130.064987 31707.0 131.073166 8907.0 144.081238 32705.0 152.0522 4484.0 155.073288 8656.0 156.08046 103148.0 157.088562 2927545.0 171.09201 7007.0 202.04982 22457.0 203.036896 17984.0 209.992325 5928.0 220.059921 92408.0 220.982574 24283.0 221.044266 400182.0 224.008774 4731.0 234.998428 18345.0 235.074371 11364.0 236.006714 12812877.0 236.944931 9130.0 246.075607 110020.0 252.008179 7475.0 374.127167 54481.0 376.14032 18939.0 437.038971 28308.0 438.032684 6807.0 455.059418 5269869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113212 PEPMASS=477.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](8-methoxy-2-oxochromen-3-yl)carboxamid e CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12 INCHI=InChI=1S/C22H19BrN2O4/c1-12-15(16-11-14(23)6-7-18(16)25-12)8-9-24-21(26)17-10-13-4-3-5-19(28-2)20(13)29-22(17)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,24,26) INCHIAUX=RALJCZKIMROZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113212 SCANS=10778 62.287949 2810.0 66.74865 3692.0 85.254913 3196.0 104.294296 2859.0 136.025848 3170.0 152.683319 2993.0 238.003815 3410.0 264.69751 4180.0 274.558197 3343.0 371.610474 3570.0 386.021881 3315.0 476.534454 29150.0 477.041809 4754878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113213 PEPMASS=453.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](8-methoxy-2-oxochromen-3-yl)carboxamid e CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12 INCHI=InChI=1S/C22H19BrN2O4/c1-12-15(16-11-14(23)6-7-18(16)25-12)8-9-24-21(26)17-10-13-4-3-5-19(28-2)20(13)29-22(17)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,24,26) INCHIAUX=RALJCZKIMROZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113213 SCANS=10779 70.659019 2570.0 74.280602 3084.0 78.91848 12470.0 80.216003 2484.0 104.310257 3652.0 112.985443 81834.0 132.021378 59958.0 146.137115 2849.0 147.044891 228629.0 158.000076 3109.0 159.032318 35220.0 160.016495 10413.0 161.02446 5976.0 173.046814 3840.0 174.055771 74925.0 175.039871 207963.0 180.973282 22601.0 191.034348 3248.0 209.207092 3747.0 209.226807 5669.0 217.037476 19099.0 232.061951 11936.0 248.96048 53252.0 249.003494 4838.0 274.983307 12266.0 276.99826 76167.0 282.106506 2824.0 304.982971 5982.0 316.947906 36819.0 316.990234 11602.0 328.985077 12298.0 348.987305 3448.0 366.978943 6596.0 383.622925 2897.0 384.935455 4696.0 392.982605 2879.0 409.05603 12368.0 432.975891 12623.0 452.98703 46785.0 453.045807 1222973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113214 PEPMASS=499.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](8-methoxy-2-oxochromen-3-yl)carboxamid e CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12 INCHI=InChI=1S/C22H19BrN2O4/c1-12-15(16-11-14(23)6-7-18(16)25-12)8-9-24-21(26)17-10-13-4-3-5-19(28-2)20(13)29-22(17)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,24,26) INCHIAUX=RALJCZKIMROZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113214 SCANS=10780 57.248241 2255.0 92.396896 3577.0 97.023621 2391.0 137.730804 2348.0 147.045609 22845.0 174.956894 3574.0 175.040741 18813.0 212.327301 3669.0 238.825455 2392.0 287.525482 2682.0 294.886597 3959.0 371.229126 2541.0 394.971405 4579.0 453.045685 196405.0 482.977112 2815.0 498.979462 22370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113215 PEPMASS=194.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-2-Acetylguanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14) INCHIAUX=MXSMRDDXWJSGMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113215 SCANS=10781 53.378109 3097.0 53.939449 5332.0 61.01107 7973.0 62.01889 6479.0 68.025009 3659.0 69.934341 3935.0 74.298149 3573.0 76.311111 3289.0 79.021477 76593.0 84.959778 3638.0 88.952499 21316.0 110.034843 35273.0 116.929672 8342.0 122.521072 4599.0 127.000259 3622.0 128.044952 6632.0 134.512115 22720.0 134.939865 5768.0 135.029724 86255.0 136.014633 8548.0 143.517548 197094.0 151.048874 8959.0 152.056564 8072378.0 152.523026 86867.0 153.040466 313449.0 154.024704 57430.0 155.024506 4526.0 164.522568 34377.0 173.528061 24462.0 176.056534 1376743.0 194.067047 11497990.0 208.014404 7949.0 216.986038 4246.0 225.828033 4255.0 226.023132 5931.0 232.018723 4863.0 250.024506 16220.0 268.034485 17890.0 378.692688 4431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113216 PEPMASS=192.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-2-Acetylguanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14) INCHIAUX=MXSMRDDXWJSGMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113216 SCANS=10782 60.54071 3291.0 61.987961 73011.0 65.601791 2539.0 66.009407 4394.0 67.419579 2784.0 70.416809 2788.0 76.275558 2601.0 83.024696 19812.0 89.725357 2799.0 104.290466 4237.0 107.036552 47303.0 108.020157 40351.0 118.660797 2986.0 126.030746 33352.0 133.01561 894490.0 136.219269 3401.0 149.562744 5338.0 150.042145 6843825.0 150.523834 4700.0 151.025986 4874.0 163.951126 16391.0 187.746689 3158.0 192.052887 1547870.0 213.14769 4297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113217 PEPMASS=216.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-2-Acetylguanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14) INCHIAUX=MXSMRDDXWJSGMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113217 SCANS=10783 61.010891 2630.0 76.07589 50156.0 79.021378 9396.0 85.06498 5154.0 87.822708 2172.0 104.269279 2047.0 116.106827 81147.0 123.11644 3407.0 135.10318 2297.0 187.944702 3946.0 192.961853 3322.0 216.04895 654792.0 216.195541 307094.0 224.952301 2370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113218 PEPMASS=452.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(OC)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-9-8-15(30-2)10-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WZRDVWGWQGJGBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113218 SCANS=10784 62.35368 2852.0 66.73455 2721.0 69.615753 2993.0 75.602539 2742.0 99.455719 2940.0 123.995491 2756.0 131.601654 2684.0 154.085449 4331.0 177.078125 4155.0 178.707047 2604.0 184.245041 2701.0 212.080872 24990.0 213.089676 5588.0 230.037643 15309.0 244.053192 216218.0 257.047974 63598.0 261.080597 15742.0 262.063293 19827.0 271.027435 4626.0 271.063934 727756.0 299.058868 2586037.0 317.07132 3975.0 394.255371 3488.0 451.580841 3884.0 452.137817 369821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113219 PEPMASS=450.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(OC)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-9-8-15(30-2)10-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WZRDVWGWQGJGBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113219 SCANS=10785 57.975159 4304.0 73.958923 2835.0 82.406357 2869.0 92.025352 6078.0 112.972122 2950.0 131.0616 10441.0 134.061264 10946.0 155.061325 72292.0 157.986115 3354.0 169.560211 2643.0 197.490601 2577.0 209.015335 4087.0 220.650589 2927.0 224.0383 28652.0 225.078125 230078.0 235.093597 2432.0 244.055084 11616.0 256.042572 87758.0 257.049805 38961.0 269.049438 10859.0 271.065186 22359.0 280.589508 3223.0 287.060516 3941.0 297.044586 20799.0 315.053925 3723.0 376.141174 15690.0 379.123871 5583.0 450.124237 436091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113220 PEPMASS=474.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(OC)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-9-8-15(30-2)10-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WZRDVWGWQGJGBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113220 SCANS=10786 55.360538 2475.0 76.900047 2652.0 78.446022 3030.0 85.640106 2725.0 86.698013 3348.0 96.810112 2903.0 165.169861 3254.0 210.255051 6034.0 216.063705 4832.0 236.074738 3172.0 249.074539 18819.0 249.524048 3035.0 266.939728 2821.0 279.03064 77376.0 280.038055 70189.0 289.069519 6988.0 293.0448 7090.0 299.02121 3366.0 321.041046 97386.0 459.095947 13570.0 474.119812 3373075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113221 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(S)-2-hydroxybutanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)C(=O)O INCHI=InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=AFENDNXGAFYKQO-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113221 SCANS=10787 57.034111 4288086.0 66.743317 41696.0 68.275223 29268.0 82.29245 29478.0 85.029388 186366.0 88.684937 28391.0 90.005463 32958.0 90.423172 33706.0 101.02462 216978.0 103.040192 4250712.0 115.436821 34947.0 118.658211 36655.0 119.099228 34024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113222 PEPMASS=384.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-py rrolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)ccc1O INCHI=InChI=1S/C20H19NO7/c1-26-13-7-5-11(9-15(13)28-3)18(23)16-17(21-20(25)19(16)24)10-4-6-12(22)14(8-10)27-2/h4-9,17,22,24H,1-3H3,(H,21,25) INCHIAUX=UVZGWPZJCFMXQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113222 SCANS=10788 79.469414 2334.0 92.434601 3284.0 104.352509 2631.0 134.036804 23773.0 135.058731 2978.0 136.2948 3007.0 147.009277 3548.0 149.060562 27533.0 175.040833 5247.0 202.015015 15364.0 204.029694 20980.0 211.768311 4363.0 216.030945 5050.0 230.008911 4777.0 249.34024 2736.0 255.0672 4440.0 268.040436 2777.0 283.061066 127580.0 283.627625 2287.0 298.084351 71873.0 311.054993 10150.0 313.108154 26485.0 326.078918 4668.0 340.08316 10351.0 341.101929 4917.0 354.059875 24692.0 369.084808 32810.0 384.108612 987253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113223 PEPMASS=386.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-py rrolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)ccc1O INCHI=InChI=1S/C20H19NO7/c1-26-13-7-5-11(9-15(13)28-3)18(23)16-17(21-20(25)19(16)24)10-4-6-12(22)14(8-10)27-2/h4-9,17,22,24H,1-3H3,(H,21,25) INCHIAUX=UVZGWPZJCFMXQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113223 SCANS=10789 52.547211 2479.0 59.507332 2443.0 73.368446 2564.0 75.29567 2342.0 82.436867 3528.0 104.332237 3079.0 111.537521 2540.0 113.991943 2702.0 124.002762 2897.0 130.676437 2478.0 151.037872 4661.0 152.070312 36111.0 160.039429 4243.0 165.054367 1138524.0 166.086365 3110.0 203.033783 3903.0 217.049103 49930.0 220.059692 33445.0 221.044006 12249.0 234.076645 18467.0 235.05954 63929.0 248.05484 49696.0 262.070374 97465.0 273.111328 198361.0 321.929718 3551.0 325.108215 3199.0 341.101135 689965.0 369.095245 33651.0 386.122192 44726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113224 PEPMASS=408.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-py rrolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)ccc1O INCHI=InChI=1S/C20H19NO7/c1-26-13-7-5-11(9-15(13)28-3)18(23)16-17(21-20(25)19(16)24)10-4-6-12(22)14(8-10)27-2/h4-9,17,22,24H,1-3H3,(H,21,25) INCHIAUX=UVZGWPZJCFMXQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113224 SCANS=10790 217.155685 3368.0 234.176483 2740.0 241.597107 2538.0 256.059357 3473.0 270.036469 367369.0 284.052765 3865.0 288.046906 4713.0 408.104156 1245055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113225 PEPMASS=468.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=AOKWMDZCDBTLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113225 SCANS=10791 55.458931 2290.0 57.69257 2543.0 59.172119 2523.0 70.899353 3409.0 72.424248 2425.0 77.920662 2556.0 78.918716 32189.0 86.055397 3583.0 86.061089 65385.0 92.391563 4355.0 114.801872 3058.0 128.050674 62721.0 130.066071 14235.0 139.442825 2817.0 144.045517 9738.0 156.0457 14850.0 157.053421 48077.0 157.999359 3053.0 158.024323 4078.0 158.061356 35430.0 169.961761 48887.0 172.040283 29507.0 174.055618 30096.0 176.03653 2962.0 184.022339 6160.0 184.040466 145999.0 185.048508 20441.0 202.050842 14802.0 228.104477 2902.0 229.098572 18802.0 243.114441 15908.0 245.092834 4215.0 257.093445 105429.0 257.122375 5125.0 271.1091 124152.0 273.088623 24886.0 297.088104 81615.0 298.578979 2822.0 468.056732 1068511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113226 PEPMASS=470.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=AOKWMDZCDBTLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113226 SCANS=10792 77.412376 2983.0 88.883614 3015.0 92.382874 3617.0 100.075737 32658.0 103.163109 2913.0 104.290283 3478.0 114.054604 26041.0 157.976776 3078.0 158.060669 4304.0 160.31163 3137.0 186.054428 26904.0 208.29068 14220.0 216.429092 3257.0 227.117065 6208.0 227.715393 3320.0 232.181839 3274.0 243.11322 6106.0 259.107086 100526.0 271.107269 908241.0 299.102142 3000828.0 303.211639 5858.0 312.134552 23579.0 462.313232 3275.0 470.090698 19051.0 470.192352 2902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113227 PEPMASS=492.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=AOKWMDZCDBTLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113227 SCANS=10793 50.410641 2991.0 55.487179 3026.0 70.532066 3089.0 71.076469 2875.0 73.954514 3486.0 100.590897 2641.0 100.623596 2806.0 102.933083 2669.0 124.532257 3143.0 134.309692 2962.0 209.806427 6633.0 235.084869 3082.0 240.427216 2925.0 271.107819 20156.0 286.867615 3430.0 299.10199 11439.0 347.033112 3586.0 471.074982 32818.0 471.571838 38160.0 472.069183 37505.0 474.040588 4877.0 478.07431 5577.0 480.579895 4904.0 492.052277 4488746.0 500.548218 13302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113228 PEPMASS=514.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=AOKWMDZCDBTLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113228 SCANS=10794 81.771187 2516.0 92.385963 3491.0 104.294868 3337.0 118.663483 2666.0 129.43129 2477.0 184.041473 3374.0 257.093536 3675.0 271.110046 12936.0 297.088898 4308.0 313.153473 2689.0 468.057098 145784.0 514.136047 5162.0 1043.598877 3006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113229 PEPMASS=316.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1-(2-nitrophenyl)isochromane CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1ccccc1[N+](=O)[O-])OCC2 INCHI=InChI=1S/C17H17NO5/c1-21-15-9-11-7-8-23-17(13(11)10-16(15)22-2)12-5-3-4-6-14(12)18(19)20/h3-6,9-10,17H,7-8H2,1-2H3 INCHIAUX=CBQUSUJZWFYJKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113229 SCANS=10795 53.953621 2140.0 70.499733 2177.0 78.046623 42377.0 79.054283 2892.0 79.173027 2749.0 83.224442 2400.0 88.075447 2553.0 104.29126 2324.0 105.069847 12046.0 118.040894 2387.0 133.065109 11316.0 134.024063 4573.0 134.072769 4763.0 135.044327 12076.0 135.080231 5700.0 136.039246 87478.0 139.075211 9245.0 150.067276 71196.0 151.075089 37900.0 157.967209 2958.0 163.03894 55932.0 165.090897 1069425.0 167.070114 31840.0 180.077789 76031.0 180.094315 3638.0 185.708832 2411.0 195.065048 29121.0 196.075516 3607.0 207.067535 2807.0 209.096664 3212.0 210.090973 15531.0 211.095261 5698.0 223.061432 4133.0 226.085739 3700.0 236.068817 3316.0 237.092361 22020.0 238.086151 11393.0 239.093369 2789.0 240.10141 6016.0 241.104523 15978.0 251.056549 13324.0 255.087845 3260.0 255.117645 2989.0 256.095642 3176.0 257.099274 3048.0 266.081604 4423.0 267.088196 5602.0 270.11261 10172.0 271.078918 11421.0 271.525635 2497.0 281.101959 2716.0 284.090759 20288.0 298.106995 9357.0 299.113586 5617.0 316.115845 20562.0 316.320831 28970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113230 PEPMASS=298.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1-(2-nitrophenyl)isochromane CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1ccccc1[N+](=O)[O-])OCC2 INCHI=InChI=1S/C17H17NO5/c1-21-15-9-11-7-8-23-17(13(11)10-16(15)22-2)12-5-3-4-6-14(12)18(19)20/h3-6,9-10,17H,7-8H2,1-2H3 INCHIAUX=CBQUSUJZWFYJKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113230 SCANS=10796 72.80545 2459.0 104.279022 3125.0 129.981186 2881.0 149.94281 3046.0 149.957062 3368.0 153.928467 2945.0 157.964569 3668.0 193.066879 3271.0 206.0578 3775.0 209.097778 9239.0 210.091019 6084.0 211.227936 4433.0 222.067444 13368.0 222.091843 3741.0 223.063675 6542.0 224.069473 4137.0 225.05365 12696.0 225.090363 6198.0 236.070175 18966.0 237.090561 2671559.0 238.084381 43011.0 240.077621 53733.0 250.085907 66905.0 252.101318 53922.0 253.085464 213953.0 254.116135 3292.0 266.080597 236531.0 267.087341 119715.0 268.110229 30388.0 280.096283 66394.0 281.105072 4829.0 283.082764 4480.0 298.10675 1847080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113231 PEPMASS=412.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H23N3O3/c27-21(24-17-9-3-1-4-10-17)16-26-20-12-6-5-11-18(20)19(15-22(26)28)23(29)25-13-7-2-8-14-25/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,24,27) INCHIAUX=DCCAEOPQQCUJLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113231 SCANS=10797 50.47081 2869.0 52.812061 3379.0 60.72493 2653.0 62.688801 2721.0 83.016891 2803.0 92.383347 3815.0 102.411987 3107.0 104.32753 2850.0 114.996277 3324.0 176.603683 2730.0 192.647385 3034.0 205.120117 3738.0 208.995331 14759.0 211.015808 3372.0 319.102509 4807.0 329.088226 28429.0 394.151917 21987.0 412.162323 5698911.0 430.180603 3668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113232 PEPMASS=390.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H23N3O3/c27-21(24-17-9-3-1-4-10-17)16-26-20-12-6-5-11-18(20)19(15-22(26)28)23(29)25-13-7-2-8-14-25/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,24,27) INCHIAUX=DCCAEOPQQCUJLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113232 SCANS=10798 52.469181 3143.0 61.112919 2306.0 66.746384 2705.0 67.071831 2348.0 68.139503 2310.0 71.413017 2892.0 71.541359 2469.0 82.064827 3122.0 82.404541 3121.0 82.518227 2312.0 84.080856 3535.0 89.972931 2469.0 98.096237 18499.0 112.075661 14286.0 158.060867 5177.0 186.055328 19863.0 225.137833 14969.0 241.133438 18136.0 257.128571 59956.0 269.128021 442921.0 297.122894 1294977.0 310.154388 5429.0 327.25827 2558.0 335.390259 2506.0 390.185333 11876.0 390.247101 2662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113233 PEPMASS=388.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H23N3O3/c27-21(24-17-9-3-1-4-10-17)16-26-20-12-6-5-11-18(20)19(15-22(26)28)23(29)25-13-7-2-8-14-25/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,24,27) INCHIAUX=DCCAEOPQQCUJLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113233 SCANS=10799 92.050598 21570.0 128.050522 72120.0 130.751968 2781.0 134.064438 2617.0 142.066071 2940.0 157.053268 40466.0 158.024811 10616.0 172.040512 9342.0 176.035263 3994.0 184.040237 77188.0 185.048004 4831.0 202.050568 3508.0 225.140686 10069.0 227.119431 19329.0 241.134415 49127.0 243.114777 3534.0 255.114136 62364.0 269.129456 103638.0 271.108948 46225.0 277.097626 3707.0 295.108337 71216.0 336.364624 2436.0 360.173035 4316.0 388.166687 633873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113234 PEPMASS=434.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H23N3O3/c27-21(24-17-9-3-1-4-10-17)16-26-20-12-6-5-11-18(20)19(15-22(26)28)23(29)25-13-7-2-8-14-25/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,24,27) INCHIAUX=DCCAEOPQQCUJLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113234 SCANS=10800 71.804207 2160.0 81.926193 2564.0 103.92067 3260.0 128.050644 4953.0 157.053497 4192.0 174.956482 3401.0 179.936401 2523.0 229.912262 2381.0 241.134216 9458.0 255.115479 5256.0 269.12915 12382.0 286.787994 2561.0 295.11084 2786.0 297.900543 11433.0 297.950073 2163.0 365.888123 5846.0 388.166412 103267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113235 PEPMASS=431.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-7-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenylchroman-5-yl acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(c1CC=C(C)C)OC(c1ccccc1)CC2=O INCHI=InChI=1S/C24H24O6/c1-14(2)10-11-18-21(28-15(3)25)13-22(29-16(4)26)23-19(27)12-20(30-24(18)23)17-8-6-5-7-9-17/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1 INCHIAUX=ZWTXAHLNCWXTAY-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113235 SCANS=10801 73.375923 2538.0 76.679131 2681.0 90.977097 8151.0 136.196686 3207.0 157.662918 2877.0 157.955246 2776.0 158.963226 3808.0 219.810211 2939.0 226.950211 20002.0 268.272003 3381.0 327.084106 6409.0 389.135864 51954.0 431.145538 2517663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113236 PEPMASS=409.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-7-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenylchroman-5-yl acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(c1CC=C(C)C)OC(c1ccccc1)CC2=O INCHI=InChI=1S/C24H24O6/c1-14(2)10-11-18-21(28-15(3)25)13-22(29-16(4)26)23-19(27)12-20(30-24(18)23)17-8-6-5-7-9-17/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1 INCHIAUX=ZWTXAHLNCWXTAY-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113236 SCANS=10802 50.528229 2335.0 73.949409 2702.0 82.395264 2660.0 91.054321 22760.0 109.996231 2587.0 131.049454 5997.0 165.01796 111236.0 169.881744 2832.0 183.028351 46296.0 192.352249 2489.0 195.028854 29106.0 207.028473 73324.0 208.388321 7237.0 213.090912 3238.0 213.349792 2486.0 221.080429 31011.0 225.039078 49016.0 227.069489 5518.0 251.07045 5120.0 263.090973 50372.0 269.0802 498616.0 299.09024 47059.0 305.100555 47696.0 311.090454 342889.0 325.14267 403171.0 341.100647 2909.0 348.457245 2607.0 349.143188 14372.0 364.748291 2732.0 367.153107 456095.0 409.16571 24027.0 409.22229 3073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113237 PEPMASS=421.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-((2Z)-3-chlorobut-2-enyl)-8-{[(1Z)-2-(4-chlorophenyl)-1-azaprop-1-enyl]amino }-3-methyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Cl)=CCn1c(NN=C(C)c2ccc(Cl)cc2)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C18H18Cl2N6O2/c1-10(19)8-9-26-14-15(25(3)18(28)22-16(14)27)21-17(26)24-23-11(2)12-4-6-13(20)7-5-12/h4-8H,9H2,1-3H3,(H,21,24)(H,22,27,28)/b10-8-,23-11- INCHIAUX=LNZYYIGCTRTTPX-FFVKVWOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113237 SCANS=10803 53.038952 17919.0 57.04512 12092.0 89.015358 340501.0 90.271317 2955.0 92.372192 3098.0 109.050797 256312.0 111.066612 42321.0 125.015129 82393.0 137.045822 4169.0 138.029617 50345.0 152.025955 16676.0 154.041672 1531736.0 155.056091 43739.0 161.081955 35854.0 166.041611 63529.0 180.051407 2977307.0 181.059464 32773.0 183.751404 3239.0 189.076477 44685.0 197.058701 60592.0 225.053177 7274.0 232.082596 73397.0 233.089691 27598.0 234.097641 54404.0 268.059082 2009915.0 269.066559 13078.0 331.07132 3652.0 332.075989 17103.0 333.08548 72278.0 334.739899 3656.0 345.084961 4912.0 421.093079 873021.0 421.264221 56117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113238 PEPMASS=419.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-((2Z)-3-chlorobut-2-enyl)-8-{[(1Z)-2-(4-chlorophenyl)-1-azaprop-1-enyl]amino }-3-methyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Cl)=CCn1c(NN=C(C)c2ccc(Cl)cc2)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C18H18Cl2N6O2/c1-10(19)8-9-26-14-15(25(3)18(28)22-16(14)27)21-17(26)24-23-11(2)12-4-6-13(20)7-5-12/h4-8H,9H2,1-3H3,(H,21,24)(H,22,27,28)/b10-8-,23-11- INCHIAUX=LNZYYIGCTRTTPX-FFVKVWOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113238 SCANS=10804 52.241821 2921.0 66.755966 3033.0 71.584106 2364.0 76.651016 2536.0 179.045563 15187.0 180.052658 20353.0 191.058289 16060.0 192.052887 37483.0 192.989578 2774.0 193.059418 4234.0 205.049515 18031.0 208.048737 3822.0 213.14386 2644.0 215.471359 2854.0 216.053391 15153.0 219.063736 34194.0 230.068558 40842.0 231.075699 38848.0 232.083817 144801.0 232.110062 5389.0 255.052032 2972.0 263.066193 43739.0 266.986389 9270.0 269.068024 13882.0 270.075775 16267.0 276.072693 3200.0 298.070435 3402.0 301.049988 66987.0 315.040131 239958.0 329.055298 73616.0 330.063934 150528.0 331.067535 3198.0 332.978149 3895.0 342.073212 4202.0 352.987396 3525.0 354.980743 14070.0 367.070404 18384.0 368.079803 16117.0 378.981842 3717.0 383.102753 829374.0 398.978638 13997.0 400.068878 87538.0 418.983124 57585.0 419.079224 468174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113239 PEPMASS=212.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-METHOXY-L-TYROSINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(N)C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 INCHIAUX=PFDUUKDQEHURQC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113239 SCANS=10805 53.301041 31316.0 54.440861 31521.0 76.447327 37198.0 79.439529 37644.0 82.749786 38444.0 91.054802 74826.0 92.359291 45132.0 93.034027 158329.0 101.446167 33652.0 104.265297 57795.0 106.065567 130909.0 111.044128 48473.0 118.630783 48511.0 119.049507 279936.0 121.065048 201112.0 125.05983 874517.0 134.06015 460271.0 136.183868 33624.0 137.060043 61971.0 149.059799 6855306.0 151.063446 41549.0 151.075897 154758.0 153.054688 7682555.0 166.086334 7174168.0 177.054672 532847.0 195.065292 7929521.0 212.091705 1171781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113240 PEPMASS=210.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-METHOXY-L-TYROSINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(N)C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 INCHIAUX=PFDUUKDQEHURQC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113240 SCANS=10806 50.01321 7545.0 57.16251 6132.0 63.818489 6532.0 72.008881 277416.0 74.024681 8857.0 92.385239 8819.0 108.021912 29396.0 111.429863 6225.0 117.034447 42528.0 123.04525 125978.0 124.016647 31484.0 134.037506 502262.0 134.197403 7066.0 135.045349 385116.0 136.053055 41403.0 137.024384 16293.0 137.060654 13731.0 149.048416 21238.0 149.06076 138963.0 150.056259 304579.0 164.071579 7908.0 166.050186 8507.0 166.087952 13705.0 168.042816 11000.0 176.035614 16070.0 183.15892 7682.0 192.066956 11661.0 193.050995 966903.0 210.077667 3609208.0 210.93602 8364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113241 PEPMASS=394.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20FN3O3/c23-17-8-2-3-9-18(17)24-20(27)14-26-19-10-4-1-7-15(19)16(13-21(26)28)22(29)25-11-5-6-12-25/h1-4,7-10,13H,5-6,11-12,14H2,(H,24,27) INCHIAUX=LGIQXFXMGPUNDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113241 SCANS=10807 50.461189 2444.0 63.936378 2729.0 70.065353 14938.0 73.94384 3679.0 75.887154 3042.0 82.065201 17319.0 84.075882 3831.0 84.081001 79761.0 92.36515 3291.0 96.044312 6593.0 98.059959 53640.0 99.286743 2818.0 118.63665 3033.0 158.060379 25560.0 160.075424 15371.0 169.075424 4591.0 186.054794 92700.0 188.070175 16327.0 211.122116 20896.0 213.065384 16873.0 227.117294 21125.0 243.084488 4926.0 243.112518 163059.0 255.112473 1112311.0 283.107391 3027337.0 284.343781 3780.0 296.138367 28777.0 394.168823 3396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113242 PEPMASS=416.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20FN3O3/c23-17-8-2-3-9-18(17)24-20(27)14-26-19-10-4-1-7-15(19)16(13-21(26)28)22(29)25-11-5-6-12-25/h1-4,7-10,13H,5-6,11-12,14H2,(H,24,27) INCHIAUX=LGIQXFXMGPUNDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113242 SCANS=10808 58.084412 3494.0 73.950172 3927.0 111.435913 4821.0 210.748367 3730.0 210.768143 4080.0 283.107117 14163.0 398.127869 40279.0 413.926178 4802.0 416.137421 9915642.0 434.15094 4880.0 438.120483 4328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113243 PEPMASS=450.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetylamino}benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H19N5O4S/c1-13-7-9-14(10-8-13)27-19-18(20(29)24-12-23-19)26-22(27)32-11-17(28)25-16-6-4-3-5-15(16)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=BYODDSCRDVIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113243 SCANS=10809 85.954811 4548.0 96.59063 3419.0 130.064804 70331.0 146.023376 6619.0 162.05426 6206.0 204.02916 4891.0 204.992081 6338.0 208.198608 16293.0 212.08139 29314.0 213.089264 8405.0 216.033936 27361.0 217.988007 5639.0 219.978699 3759.0 220.028381 4963.0 221.994583 8372.0 223.002075 34188.0 227.092209 56479.0 230.038239 37221.0 234.042847 5394.0 235.997574 51307.0 237.988525 14881.0 239.092575 51034.0 240.004944 30559.0 241.012161 20738.0 242.010529 5094.0 244.053421 281139.0 254.007858 486711.0 257.04837 148171.0 258.055176 25572.0 262.064301 31372.0 271.064209 1676498.0 272.018402 272546.0 277.023895 64718.0 295.035248 21363.0 297.726685 5395.0 299.059113 8043228.0 300.40213 5108.0 345.713043 4583.0 365.052551 29248.0 367.033447 16545.0 375.318848 4484.0 381.049347 126417.0 383.063965 33696.0 385.04306 26634.0 385.114044 6801.0 399.062988 28301.0 400.086243 52162.0 404.070435 5352.0 409.044556 437831.0 418.095886 267857.0 427.055176 851831.0 445.065613 17873.0 450.068573 132737.0 450.122345 864968.0 451.068237 5419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113244 PEPMASS=472.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetylamino}benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H19N5O4S/c1-13-7-9-14(10-8-13)27-19-18(20(29)24-12-23-19)26-22(27)32-11-17(28)25-16-6-4-3-5-15(16)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=BYODDSCRDVIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113244 SCANS=10810 64.991508 3518.0 73.944603 3817.0 75.091423 3563.0 101.142776 3154.0 104.273697 4473.0 130.065079 4889.0 143.695023 3849.0 156.04158 6904.0 206.860291 3433.0 246.018692 28487.0 249.073593 43980.0 279.030457 276825.0 280.038361 387561.0 289.069672 13080.0 293.046448 8114.0 321.040894 83911.0 380.11377 5473.0 393.31366 3695.0 440.077637 199097.0 469.462402 6920.0 472.104126 7331680.0 474.766449 6858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113245 PEPMASS=448.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetylamino}benzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H19N5O4S/c1-13-7-9-14(10-8-13)27-19-18(20(29)24-12-23-19)26-22(27)32-11-17(28)25-16-6-4-3-5-15(16)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=BYODDSCRDVIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113245 SCANS=10811 55.156609 3324.0 57.975269 17883.0 61.385159 2642.0 65.01403 28792.0 65.99794 24649.0 71.619148 2975.0 74.138252 2978.0 80.781769 3326.0 82.396423 3836.0 90.239037 2981.0 90.985863 598826.0 92.025291 42309.0 92.050484 362269.0 93.009102 3211.0 117.687103 3279.0 131.037308 3983.0 136.040421 2099381.0 149.00647 4866.0 155.061569 277226.0 164.017883 18575.0 176.03421 3134.0 189.04277 6573.0 194.028259 7287.0 197.059784 6529.0 198.067307 7621.0 208.008087 12575.0 222.023697 40587.0 223.061859 4651.0 225.078354 557286.0 236.070801 5827.0 239.095215 14710.0 240.089432 19431.0 241.073181 4222.0 255.034897 17989.0 255.089813 14053.0 256.042633 371785.0 257.050568 78768.0 257.078888 6108.0 266.069 13204.0 269.050079 28364.0 271.066193 556942.0 272.871368 3204.0 285.081116 5679.0 297.045654 45710.0 315.11377 15077.0 330.136719 13230.0 342.101685 20282.0 374.126465 33601.0 398.957794 3375.0 416.082397 24688.0 448.109192 1578552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113246 PEPMASS=452.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=MCVLTHGCSMPDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113246 SCANS=10812 66.34407 2575.0 66.755058 2761.0 67.239372 2781.0 73.447418 3084.0 78.918579 63622.0 82.413307 3753.0 92.39431 4062.0 97.315651 2940.0 104.304497 3012.0 128.050522 247363.0 131.037842 4346.0 136.233414 3498.0 142.06633 17880.0 144.046158 7061.0 146.061172 4801.0 156.045105 24584.0 157.053268 143312.0 158.024155 20420.0 169.077286 3242.0 169.961029 118682.0 172.040573 32770.0 174.056076 7168.0 176.0354 14482.0 183.093048 14731.0 184.040375 230211.0 185.048264 16532.0 197.107605 4544.0 211.124603 31009.0 213.10347 69389.0 223.088669 12572.0 225.103409 14069.0 227.118866 107155.0 229.098495 12276.0 232.726349 2983.0 234.104919 3347.0 241.098145 258858.0 255.113983 237758.0 257.093079 118978.0 270.224884 3466.0 273.124969 12803.0 281.093231 197212.0 329.650238 4489.0 390.520386 2915.0 452.061676 2476388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113247 PEPMASS=454.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=MCVLTHGCSMPDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113247 SCANS=10813 64.663841 3231.0 68.049919 4462.0 70.065376 13206.0 73.957703 3434.0 75.853653 2970.0 82.065353 22544.0 84.047188 3067.0 84.080887 40215.0 92.385483 3557.0 96.044388 4838.0 98.05986 33415.0 104.293282 3553.0 134.057571 3251.0 152.826492 2971.0 158.059906 17984.0 160.0755 20236.0 186.054886 67864.0 188.069855 22819.0 192.792297 3569.0 211.122437 14595.0 213.065109 6850.0 227.11731 15763.0 243.112595 92757.0 255.112335 1104533.0 257.126831 6513.0 283.107239 3613539.0 296.138947 34468.0 297.121582 3670.0 410.104248 14265.0 420.760345 3474.0 433.114349 16831.0 433.615936 4339.0 434.151794 52464.0 442.116547 6101.0 453.579285 11952.0 454.077271 43574.0 454.176849 23842.0 462.592407 3371.0 463.086243 7576.0 551.193054 3168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113248 PEPMASS=476.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=MCVLTHGCSMPDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113248 SCANS=10814 50.52272 2587.0 58.862381 2718.0 62.323891 2724.0 73.676826 2879.0 78.765732 2515.0 81.092171 2587.0 89.936157 3024.0 93.215279 2835.0 104.292862 2995.0 105.069618 4541.0 118.663818 3213.0 180.151688 2934.0 237.588531 7103.0 255.112259 12841.0 283.108948 4726.0 400.297028 2994.0 434.123535 4178.0 435.126923 95510.0 455.120667 68983.0 455.621704 60631.0 456.116699 45978.0 458.199554 3790.0 475.548798 13878.0 476.057312 3636676.0 484.553253 4358.0 485.053802 5800.0 494.066437 4362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113249 PEPMASS=498.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=MCVLTHGCSMPDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113249 SCANS=10815 92.393417 2850.0 92.542908 2815.0 128.050369 6100.0 128.606674 2312.0 131.110977 3098.0 136.226486 2440.0 157.053284 5015.0 169.960846 3970.0 184.03952 13202.0 211.29689 2794.0 227.119431 4132.0 241.098068 10558.0 255.114853 6173.0 261.500214 2788.0 452.06192 144028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113250 PEPMASS=232.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylquinoline-3,4-dicarboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2ccccc2c(C(=O)O)c1C(=O)O INCHI=InChI=1S/C12H9NO4/c1-6-9(11(14)15)10(12(16)17)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,14,15)(H,16,17) INCHIAUX=BQGFRFCKVQNHEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113250 SCANS=10816 65.248863 4120.0 76.856628 3227.0 82.407944 2967.0 85.763672 3074.0 103.054314 3242.0 115.054451 13977.0 121.290947 3374.0 128.049194 6403.0 142.064987 732858.0 143.073624 15620.0 144.080551 186729.0 146.059784 25208.0 160.075378 142032.0 170.059799 378229.0 174.127304 3943.0 186.054779 141254.0 188.070343 3371856.0 204.064972 82624.0 214.049484 572291.0 232.060059 12275176.0 232.976105 6070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113251 PEPMASS=230.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methylquinoline-3,4-dicarboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2ccccc2c(C(=O)O)c1C(=O)O INCHI=InChI=1S/C12H9NO4/c1-6-9(11(14)15)10(12(16)17)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,14,15)(H,16,17) INCHIAUX=BQGFRFCKVQNHEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113251 SCANS=10817 53.536831 2409.0 60.139309 2314.0 65.378059 2434.0 74.24144 2353.0 80.916496 3528.0 92.39489 2550.0 92.850357 2165.0 115.921043 4803.0 120.463943 3073.0 141.947952 3381.0 142.066376 3275301.0 142.179047 3053.0 144.923599 4179.0 157.999481 2577.0 158.061508 13094.0 181.898071 20818.0 183.954788 2645.0 186.056351 1235595.0 202.887802 3964.0 211.449402 4514.0 230.046127 117869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113252 PEPMASS=282.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(3,4-dimethoxyphenyl)ethyl](methylsulfonyl)amine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCNS(C)(=O)=O)cc1OC INCHI=InChI=1S/C11H17NO4S/c1-15-10-5-4-9(8-11(10)16-2)6-7-12-17(3,13)14/h4-5,8,12H,6-7H2,1-3H3 INCHIAUX=KCOHVCJFDSXCJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113252 SCANS=10818 53.849499 2610.0 54.352798 2901.0 69.526718 2461.0 99.798553 2401.0 136.22818 2867.0 138.47168 2832.0 165.08989 2866.0 267.054413 3785.0 282.076385 3666509.0 300.088501 4645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113253 PEPMASS=277.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(3,4-dimethoxyphenyl)ethyl](methylsulfonyl)amine CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCNS(C)(=O)=O)cc1OC INCHI=InChI=1S/C11H17NO4S/c1-15-10-5-4-9(8-11(10)16-2)6-7-12-17(3,13)14/h4-5,8,12H,6-7H2,1-3H3 INCHIAUX=KCOHVCJFDSXCJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113253 SCANS=10819 56.245022 3079.0 71.01474 2687.0 73.959503 3224.0 79.054359 2736.0 103.054314 4002.0 105.069817 34713.0 118.041771 2941.0 119.04808 3638.0 120.057426 5689.0 133.064804 36693.0 134.072678 12134.0 135.080399 27906.0 149.059769 4499.0 150.06723 238125.0 165.09079 6893085.0 210.827682 4157.0 212.947296 3917.0 215.085892 3631.0 243.497574 3347.0 253.878372 6616.0 260.094452 676427.0 276.891937 4711.0 277.120941 119328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113254 PEPMASS=423.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(1E)-1-methyl-3-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2,3-diazaprop-1-enyl]- 4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C1C(=O)Nc2ccccc21)c1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C25H18N4O3/c1-15(27-28-22-17-11-5-7-13-19(17)26-24(22)31)21-23(30)18-12-6-8-14-20(18)29(25(21)32)16-9-3-2-4-10-16/h2-14,30H,1H3,(H,26,28,31)/b27-15+ INCHIAUX=SGWAQZQVRJVNIZ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113254 SCANS=10820 103.053963 7060.0 110.306763 3462.0 111.958931 3704.0 117.044434 5031.0 120.044144 52655.0 132.044647 4945.0 145.039444 230476.0 146.023499 20095.0 146.060013 5802.0 147.055084 1320722.0 158.059769 19935.0 174.972565 3329.0 175.049942 5204.0 180.080612 9029.0 184.086639 6339.0 186.066483 19087.0 187.050156 77202.0 195.067184 5386.0 196.07547 106086.0 197.601654 3471.0 200.081482 19505.0 201.065277 102859.0 206.096786 8802.0 208.074936 38433.0 209.083237 6447.0 211.049438 4705.0 221.106186 6897.0 222.090714 5979.0 224.070358 5591.0 228.076019 54963.0 231.091232 3922.0 232.075806 4055.0 234.090866 7165.0 235.087097 36667.0 236.069931 56973.0 237.078064 7564.0 238.085815 170816.0 249.100586 29686.0 250.085556 118393.0 252.06485 218544.0 259.085602 4085.0 260.071198 4544.0 261.077362 24216.0 262.085724 274140.0 263.080902 222555.0 264.101746 18379.0 265.098938 4356.0 275.084076 5577.0 277.096588 2909804.0 278.104401 295941.0 279.111877 61787.0 290.09198 7501.0 291.099457 5411.0 292.10791 4437.0 305.092041 17747.0 354.123505 8244.0 377.136169 8659.0 378.124939 28013.0 382.119476 17546.0 394.128571 13445.0 395.147522 39553.0 405.133698 60148.0 406.117615 164579.0 420.899109 8119.0 422.136292 5039.0 423.144196 8363778.0 425.407318 5304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113255 PEPMASS=445.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(1E)-1-methyl-3-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2,3-diazaprop-1-enyl]- 4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C1C(=O)Nc2ccccc21)c1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C25H18N4O3/c1-15(27-28-22-17-11-5-7-13-19(17)26-24(22)31)21-23(30)18-12-6-8-14-20(18)29(25(21)32)16-9-3-2-4-10-16/h2-14,30H,1H3,(H,26,28,31)/b27-15+ INCHIAUX=SGWAQZQVRJVNIZ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113255 SCANS=10821 60.49345 2719.0 65.977814 2529.0 73.947456 2562.0 82.39045 3962.0 113.893829 2629.0 118.192001 3050.0 136.197128 3560.0 140.034164 4251.0 169.036819 14874.0 171.0065 3209.0 184.047775 5380.0 242.057922 4233.0 274.047607 5173.0 284.065979 3668.0 285.062805 330574.0 301.094421 15486.0 354.943207 3685.0 417.124542 4336.0 445.126434 3775739.0 447.557587 3606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113256 PEPMASS=421.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(1E)-1-methyl-3-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2,3-diazaprop-1-enyl]- 4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C1C(=O)Nc2ccccc21)c1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C25H18N4O3/c1-15(27-28-22-17-11-5-7-13-19(17)26-24(22)31)21-23(30)18-12-6-8-14-20(18)29(25(21)32)16-9-3-2-4-10-16/h2-14,30H,1H3,(H,26,28,31)/b27-15+ INCHIAUX=SGWAQZQVRJVNIZ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113256 SCANS=10822 71.051826 3121.0 82.399742 2592.0 92.560181 2616.0 95.122566 2830.0 114.113533 2486.0 116.051132 3028.0 118.656616 3013.0 125.290207 2550.0 132.045334 43578.0 144.045792 42435.0 145.040649 13251.0 148.957001 20557.0 157.980301 2900.0 160.040009 17493.0 184.040237 14248.0 216.944382 5613.0 235.476242 3141.0 236.071976 166166.0 255.724197 2951.0 260.072052 15773.0 261.067749 15464.0 277.098389 862660.0 284.931671 14575.0 316.983704 4617.0 352.853516 3462.0 352.917358 9837.0 365.132263 4091.0 393.126221 42875.0 420.986237 30989.0 421.131104 478639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113257 PEPMASS=470.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=BGFLDJKUJOIDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113257 SCANS=10823 54.51786 2689.0 57.116199 2524.0 63.894241 2473.0 82.404251 4060.0 84.12751 2988.0 89.448212 3145.0 90.884323 3295.0 116.050629 12145.0 126.011803 72153.0 128.050797 91747.0 129.975708 18318.0 130.066162 45271.0 132.045975 5148.0 132.081696 3902.0 132.901688 2640.0 140.050583 6438.0 142.066406 62335.0 144.045593 30176.0 156.046143 5311.0 157.053467 22364.0 158.023788 4128.0 158.061249 91104.0 168.045898 12283.0 172.040756 14937.0 174.056335 4654.0 184.040497 77820.0 185.047546 3107.0 186.056183 358641.0 208.301697 3086.0 209.020004 12241.0 248.110245 3321.0 269.109467 5117.0 271.123413 12545.0 273.137634 4288.0 274.123749 3583.0 275.118805 15974.0 287.117981 6326.0 289.134674 14753.0 299.118683 15759.0 303.075012 4759.0 303.114349 141173.0 311.06131 3688.0 315.114563 15002.0 317.129944 130793.0 319.109436 25392.0 343.109161 124298.0 427.123077 5097.0 470.128174 1824415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113258 PEPMASS=472.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=BGFLDJKUJOIDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113258 SCANS=10824 53.46666 2863.0 60.534931 3835.0 62.962021 3429.0 69.912163 2864.0 71.977913 3402.0 82.393311 3071.0 95.234932 2930.0 111.903961 2949.0 125.435577 2930.0 130.065186 47414.0 132.080872 665480.0 135.116974 3065.0 146.09639 58763.0 146.480865 2873.0 156.045166 4202.0 157.052933 3195.0 158.060104 180888.0 160.075775 43368.0 186.054916 182507.0 188.137177 2976.0 208.014755 12061.0 270.967804 2940.0 271.123199 3804.0 273.137756 10283.0 289.13385 53746.0 299.139618 3859.0 305.128174 162092.0 315.111755 3767.0 317.128204 531041.0 327.134064 4818.0 343.108765 14530.0 345.12323 2372992.0 358.154266 18089.0 387.008972 3129.0 472.142212 247412.0 472.210968 8427.0 485.766937 3677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113259 PEPMASS=494.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=BGFLDJKUJOIDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113259 SCANS=10825 88.839653 3560.0 95.18988 3263.0 121.229759 2822.0 126.142937 3076.0 133.570801 3192.0 282.759521 3049.0 363.050385 177689.0 491.291199 4432.0 494.123993 4863798.0 535.149475 15692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113260 PEPMASS=516.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=BGFLDJKUJOIDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113260 SCANS=10826 50.82246 2640.0 82.400467 3155.0 84.781319 2625.0 92.379189 3033.0 126.011337 3374.0 142.066391 3000.0 158.06134 2770.0 174.956146 3619.0 186.055527 18777.0 220.646942 2747.0 303.113098 4124.0 317.128662 3836.0 343.110229 2684.0 386.890839 2819.0 470.128326 151764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113261 PEPMASS=605.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{(1Z)-2-[(6-methyl(3-pyridyl))carbonylamino]-2-azavinyl}-4,6-dibromophenyl 3 ,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NN=C(O)c2ccc(C)nc2)cc(OC)c1OC INCHI=InChI=1S/C24H21Br2N3O6/c1-13-5-6-14(11-27-13)23(30)29-28-12-16-7-17(25)10-18(26)21(16)35-24(31)15-8-19(32-2)22(34-4)20(9-15)33-3/h5-12H,1-4H3,(H,29,30)/b28-12- INCHIAUX=NEZAYBIGAYMXEF-NVJOKUIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113261 SCANS=10827 92.049477 7381.0 94.04129 6038.0 96.05677 16563.0 108.056534 5777.0 109.064621 49739.0 111.080261 20381.0 113.02327 21276.0 113.059967 5667.0 120.044289 59581.0 122.035942 32993.0 124.051559 55906.0 128.046814 48334.0 136.20575 5011.0 137.023056 15347.0 138.054794 24172.0 139.063858 8028.0 139.075241 151827.0 141.018021 45747.0 143.070114 8280.0 151.039047 9284.0 152.046555 175497.0 156.041458 82464.0 167.07135 5632.0 168.558884 4654.0 178.049927 6379.0 180.04071 9132.0 185.080627 19322.0 193.073288 61753.0 194.06282 7130.0 194.081116 129239.0 194.3629 8572.0 195.064987 9310817.0 195.771469 8226.0 196.947067 24467.0 208.780106 3422.0 212.809113 3989.0 275.864014 83339.0 438.084991 6453.0 468.937622 42045.0 602.150879 4670.0 605.986084 4253690.0 609.859863 4901.0 662.542358 4534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113262 PEPMASS=603.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{(1Z)-2-[(6-methyl(3-pyridyl))carbonylamino]-2-azavinyl}-4,6-dibromophenyl 3 ,4,5-trimethoxybenzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NN=C(O)c2ccc(C)nc2)cc(OC)c1OC INCHI=InChI=1S/C24H21Br2N3O6/c1-13-5-6-14(11-27-13)23(30)29-28-12-16-7-17(25)10-18(26)21(16)35-24(31)15-8-19(32-2)22(34-4)20(9-15)33-3/h5-12H,1-4H3,(H,29,30)/b28-12- INCHIAUX=NEZAYBIGAYMXEF-NVJOKUIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113262 SCANS=10828 86.838783 3166.0 92.045174 3188.0 92.050583 62396.0 107.827812 3185.0 109.381729 3366.0 118.663551 4307.0 124.754097 3217.0 125.995453 3476.0 135.056168 18266.0 136.02919 6223.0 136.040298 145944.0 136.05188 4884.0 136.915833 3242.0 137.024323 3539.0 149.097275 3123.0 153.055527 39619.0 162.018951 6482.0 187.876312 3436.0 196.037552 3633.0 210.077286 6146.0 211.061096 153161.0 222.041428 7844.0 236.056885 3775.0 247.038559 3694.0 248.854614 12547.0 273.850983 210850.0 276.850189 47603.0 283.074463 10648.0 285.088715 15361.0 288.850861 84077.0 299.067444 167081.0 313.081848 11678.0 314.090912 116281.0 314.201416 3671.0 329.114502 571667.0 363.901337 5369.0 379.895569 4999.0 380.900757 170760.0 391.904144 5063.0 392.889648 18611.0 397.879944 4886.0 412.902222 74070.0 420.099854 3353.0 436.067444 4488.0 455.921021 74932.0 466.925964 4338.0 544.869934 3509.0 574.104187 23015.0 575.969666 5985.0 588.640625 3548.0 603.97345 1878390.0 604.134705 153432.0 621.236938 4163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113263 PEPMASS=627.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{(1Z)-2-[(6-methyl(3-pyridyl))carbonylamino]-2-azavinyl}-4,6-dibromophenyl 3 ,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NN=C(O)c2ccc(C)nc2)cc(OC)c1OC INCHI=InChI=1S/C24H21Br2N3O6/c1-13-5-6-14(11-27-13)23(30)29-28-12-16-7-17(25)10-18(26)21(16)35-24(31)15-8-19(32-2)22(34-4)20(9-15)33-3/h5-12H,1-4H3,(H,29,30)/b28-12- INCHIAUX=NEZAYBIGAYMXEF-NVJOKUIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113263 SCANS=10829 89.533737 3073.0 96.056999 5876.0 109.028976 3668.0 109.06456 18470.0 113.023247 6829.0 113.059479 4755.0 122.036118 14077.0 124.051613 21599.0 128.046371 16814.0 137.023529 5208.0 139.075256 58694.0 141.018066 19208.0 151.038376 5411.0 152.046448 58154.0 156.04158 29804.0 157.958633 5061.0 165.496902 3475.0 194.345139 3688.0 195.065048 2405948.0 216.061295 4948.0 292.509644 4089.0 549.054993 4597.0 627.96814 2897704.0 632.026306 4429.0 1061.838013 4025.0 1155.098511 4258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113264 PEPMASS=639.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{(1Z)-2-[(6-methyl(3-pyridyl))carbonylamino]-2-azavinyl}-4,6-dibromophenyl 3 ,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NN=C(O)c2ccc(C)nc2)cc(OC)c1OC INCHI=InChI=1S/C24H21Br2N3O6/c1-13-5-6-14(11-27-13)23(30)29-28-12-16-7-17(25)10-18(26)21(16)35-24(31)15-8-19(32-2)22(34-4)20(9-15)33-3/h5-12H,1-4H3,(H,29,30)/b28-12- INCHIAUX=NEZAYBIGAYMXEF-NVJOKUIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113264 SCANS=10830 92.050072 5512.0 92.392273 3175.0 99.864304 2605.0 104.301773 2822.0 136.039963 14851.0 158.000214 3568.0 211.06218 24218.0 243.745102 3596.0 273.851532 25821.0 276.85025 4221.0 299.067352 17908.0 314.090393 19693.0 329.114349 79635.0 380.900635 17113.0 392.293823 3048.0 435.887024 4758.0 455.921417 3981.0 603.973511 348064.0 639.943787 15867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113265 PEPMASS=191.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(methylethyl)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5+ INCHIAUX=SJDOOXOUSJDYFE-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113265 SCANS=10831 51.393009 2183.0 77.038719 3727.0 80.304497 2440.0 88.351128 2497.0 92.372322 2436.0 101.182327 2442.0 103.054169 24267.0 105.962753 11170.0 108.288193 2575.0 108.904556 2850.0 113.963409 9760.0 122.030991 3334.0 131.049133 1895704.0 131.974106 2880.0 132.04454 3701.0 133.538498 4548.0 136.046387 2916.0 142.543808 5485.0 145.101028 26340.0 145.468109 5394.0 147.554474 23424.0 149.059677 234855.0 149.955261 10719.0 155.085602 11615.0 156.559616 10660.0 159.062607 5230.0 173.096024 454555.0 191.027939 2756.0 191.106354 50377.0 194.24324 2287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113266 PEPMASS=173.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(methylethyl)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5+ INCHIAUX=SJDOOXOUSJDYFE-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113266 SCANS=10832 50.678612 2164.0 52.84214 2540.0 53.002911 11640.0 57.98901 2360.0 63.844891 2465.0 66.629181 2716.0 66.736427 2547.0 90.903313 46290.0 91.054337 3488.0 92.368187 3063.0 95.130341 2430.0 99.003319 11109.0 103.054062 36289.0 104.008499 4365.0 104.274689 3601.0 105.07 4284.0 108.91407 5234.0 117.069763 11460.0 118.39695 2308.0 122.019142 99289.0 129.069656 4544.0 130.077515 10907.0 130.66127 3498.0 131.049103 2816472.0 131.438599 2591.0 131.929718 122697.0 131.968552 3829.0 132.00354 58166.0 143.085663 4188.0 143.535538 2450.0 145.034653 4727.0 145.101074 70019.0 148.976303 2789.0 149.682114 2905.0 149.940308 246385.0 149.977631 5001.0 150.014053 243192.0 155.08551 16038.0 155.170059 2697.0 158.072357 5379.0 167.95018 12087.0 172.075989 9128.0 172.956192 46842.0 173.029663 30490.0 173.078247 13264.0 173.09584 139093.0 213.079132 3002.0 233.267548 2439.0 239.079666 2407.0 240.326813 2626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113267 PEPMASS=189.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(methylethyl)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5+ INCHIAUX=SJDOOXOUSJDYFE-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113267 SCANS=10833 58.80928 1774.0 77.152603 2070.0 82.409233 2800.0 104.299263 2648.0 119.050087 102489.0 129.071136 2862.0 144.943024 2161.0 145.066528 3570.0 159.081924 11541.0 160.892487 2192.0 161.097961 3392.0 177.091782 3342.0 188.999466 3213.0 189.018066 3468.0 189.092178 98570.0 191.672241 2455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113268 PEPMASS=354.929 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-(4-bromophenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 INCHI=InChI=1S/C15H9BrCl2O/c16-12-5-1-11(2-6-12)15(19)8-4-10-3-7-13(17)9-14(10)18/h1-9H/b8-4+ INCHIAUX=UYULJYQCIXAZIN-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113268 SCANS=10834 51.52697 2615.0 71.722107 3440.0 82.394798 3417.0 102.046219 5259.0 104.005577 2464.0 104.281342 4271.0 105.033371 5921.0 105.673279 3038.0 107.705658 3185.0 130.030746 5584.0 130.041458 126123.0 136.007706 13645.0 170.976379 262988.0 172.029846 3125.0 172.959366 3626.0 174.971252 48058.0 178.077988 12046.0 180.964478 12646.0 182.944077 381118.0 198.971298 1071984.0 201.759842 3647.0 206.073303 23030.0 208.96019 36327.0 213.046295 49662.0 240.032715 3987.0 241.041321 343127.0 275.002716 61259.0 276.010223 1051305.0 276.875702 4836.0 287.273315 3183.0 308.900787 23181.0 318.951355 78247.0 331.875336 3357.0 331.915833 17693.0 336.916656 6312.0 339.902893 6670.0 354.928345 3992757.0 355.282959 65329.0 739.418518 3320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113269 PEPMASS=354.929 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-(4-bromophenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 INCHI=InChI=1S/C15H9BrCl2O/c16-12-5-1-11(2-6-12)15(19)8-4-10-3-7-13(17)9-14(10)18/h1-9H/b8-4+ INCHIAUX=UYULJYQCIXAZIN-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113269 SCANS=10835 51.29594 2279.0 57.303181 2275.0 82.944817 11338.0 90.976509 11372.0 92.379936 2763.0 98.697723 2620.0 105.032921 3451.0 125.085793 2744.0 130.041153 52567.0 139.166016 2580.0 169.289124 2553.0 170.976089 119609.0 174.970505 13000.0 178.077682 3973.0 182.943695 170121.0 198.970963 466534.0 206.072479 10422.0 208.959152 17628.0 213.04631 20115.0 218.868683 10579.0 218.92041 4222.0 226.950623 3210.0 240.032822 3226.0 241.04097 153247.0 258.863037 4469.0 275.002014 25057.0 276.009766 503016.0 276.874359 3484.0 294.691864 3058.0 308.900909 25415.0 318.951965 35726.0 331.914734 25800.0 354.927917 1931677.0 355.280579 35628.0 356.66217 3535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113270 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxyphenylacetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1ccccc1O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113270 SCANS=10836 54.04319 34137.0 69.62748 31974.0 73.957932 39389.0 78.81694 36510.0 92.38253 48875.0 96.396637 33626.0 107.050339 42498756.0 118.659767 54637.0 151.040253 1767262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113271 PEPMASS=351.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-((4E)-2-hydroxy-5-morpholin-4-yl-4-azapent-4-enyl)-1,3-dimethyl-1,3,7-trihyd ropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)CN=CN2CCOCC2)n(C)c1=O INCHI=InChI=1S/C15H22N6O4/c1-18-13-12(14(23)19(2)15(18)24)21(10-17-13)8-11(22)7-16-9-20-3-5-25-6-4-20/h9-11,22H,3-8H2,1-2H3/b16-9+ INCHIAUX=YBYLMWJFEFIGQR-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113271 SCANS=10837 56.049961 68676.0 57.91058 3408.0 61.46629 3074.0 62.664471 2837.0 68.050102 3405.0 70.065498 181599.0 72.561783 3391.0 73.956902 3605.0 84.044678 14915.0 86.060303 61539.0 88.075851 3970127.0 102.621147 3613.0 103.054604 3043.0 115.086578 7530.0 118.663834 4680.0 134.07106 14005.0 152.081268 23101.0 153.102097 129334.0 162.06604 50249.0 169.053009 3004.0 171.112671 63133.0 180.077072 13171.0 181.071686 194782.0 181.089569 7120.0 192.076797 30885.0 198.086319 48817.0 207.087128 62910.0 211.083817 4081.0 219.087357 780241.0 225.892471 4259.0 236.114075 111902.0 237.097809 77523.0 246.098572 5068.0 252.547104 4012.0 264.108643 516426.0 286.222137 4119.0 351.17691 7884120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113272 PEPMASS=415.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HMS1361D15 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O INCHI=InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17?,18+,19-,20-/m0/s1 INCHIAUX=BWMFRQKICHXLSH-GUZSWSNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113272 SCANS=10838 57.033958 6194.0 57.138939 2617.0 82.399002 2556.0 104.285973 2697.0 113.427719 2406.0 129.164017 2627.0 132.789398 2563.0 149.096741 27807.0 187.151184 2836.0 208.934067 5244.0 208.953583 3549.0 257.15451 13091.0 278.913116 4658.0 279.175507 40713.0 285.993164 3188.0 296.81311 2688.0 297.186462 49425.0 315.19635 41066.0 333.206696 30402.0 351.217987 152518.0 369.22821 1945467.0 415.233734 259653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113273 PEPMASS=393.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HMS1361D15 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O INCHI=InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17?,18+,19-,20-/m0/s1 INCHIAUX=BWMFRQKICHXLSH-GUZSWSNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113273 SCANS=10839 61.460739 2684.0 75.527733 2896.0 75.744293 3151.0 92.367462 3976.0 95.218857 2609.0 118.662956 3241.0 124.399277 2768.0 136.192093 3850.0 157.957214 3028.0 238.519608 3625.0 364.129974 3308.0 375.212433 31835.0 391.209656 6533.0 393.223816 7469021.0 395.253265 5851.0 411.235016 60238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113274 PEPMASS=369.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HMS1361D15 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O INCHI=InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17?,18+,19-,20-/m0/s1 INCHIAUX=BWMFRQKICHXLSH-GUZSWSNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113274 SCANS=10840 57.034039 87131.0 59.013359 13542.0 60.532162 3719.0 64.952637 3096.0 64.957474 3431.0 69.034309 4200.0 74.800293 2946.0 83.049911 7562.0 87.044968 4483.0 101.060677 14225.0 109.066032 5546.0 113.060051 3571.0 127.076012 4869.0 149.097137 193790.0 157.086716 13237.0 164.927322 6709.0 183.117432 3746.0 185.381775 3114.0 199.149948 4596.0 201.128769 11722.0 205.122604 4415.0 213.129486 5246.0 217.15979 14206.0 220.62326 3702.0 231.138611 18855.0 233.154633 3566.0 239.144272 20444.0 241.159058 25283.0 253.125488 5065.0 253.159744 20176.0 255.174789 3825.0 257.154602 117277.0 257.182678 5466.0 259.170258 37714.0 261.163635 4956.0 271.170807 19497.0 273.184143 3461.0 275.166443 12120.0 279.175354 232702.0 289.179657 10881.0 297.186035 316846.0 299.165222 5094.0 315.196594 266522.0 322.798859 3775.0 333.20697 128027.0 351.217834 582446.0 369.228455 6144400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113275 PEPMASS=375.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rubone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)C=Cc2cc(OC)c(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3/b7-6+ INCHIAUX=VHCQVGQULWFQTM-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113275 SCANS=10841 69.058907 2786.0 72.952797 3776.0 73.17012 3342.0 92.357986 4228.0 96.960258 3158.0 109.003418 2936.0 111.044609 3629.0 125.059921 13576.0 130.354568 3682.0 133.064606 4080.0 135.114105 3302.0 137.818619 3730.0 138.031433 4890.0 151.075485 7238.0 153.055145 5899.0 157.9384 3245.0 162.067444 6915.0 165.091293 18970.0 166.026443 26140.0 167.070526 27356.0 178.06218 50319.0 181.049545 3812626.0 182.088699 3797.0 184.036667 6922.0 191.033951 64265.0 193.086502 7959.0 195.065643 4747.0 197.080383 3226.0 199.060226 112973.0 206.057327 640757.0 207.065277 21636.0 221.080826 2007194.0 308.953125 3645.0 333.132507 19680.0 344.121338 4659.0 357.132019 14043.0 360.120422 14499.0 375.143555 4454075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113276 PEPMASS=397.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rubone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)C=Cc2cc(OC)c(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3/b7-6+ INCHIAUX=VHCQVGQULWFQTM-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113276 SCANS=10842 78.333107 2253.0 82.379021 2352.0 118.44651 2311.0 203.03212 20011.0 365.098297 12427.0 397.12558 364115.0 397.275177 166490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113277 PEPMASS=324.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,8-dichloro-2-(4-chlorophenyl)chromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(Cl)cc2)oc2c(Cl)cc(Cl)cc12 INCHI=InChI=1S/C15H7Cl3O2/c16-9-3-1-8(2-4-9)14-7-13(19)11-5-10(17)6-12(18)15(11)20-14/h1-7H INCHIAUX=JVVNMSCBUIIZBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113277 SCANS=10843 75.766701 3169.0 80.692978 2495.0 84.983994 3588.0 85.818008 3175.0 90.8591 2609.0 103.248238 2692.0 118.678192 2646.0 120.961258 2924.0 130.112015 2756.0 137.01535 20414.0 138.995102 3075.0 162.970947 5458.0 162.994812 13349.0 172.966965 5231.0 188.950394 19897.0 190.207581 3169.0 206.960388 4293.0 230.445251 2886.0 232.991577 4016.0 245.998764 9757.0 246.692078 2670.0 254.011276 3557.0 260.986816 3326.0 261.994293 60508.0 268.969147 5704.0 289.988342 20411.0 323.447998 4014.0 324.958069 3888228.0 326.478912 3312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113278 PEPMASS=452.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinol yl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C22H21N3O5/c1-2-9-23-22(28)16-11-21(27)25(17-6-4-3-5-15(16)17)12-20(26)24-14-7-8-18-19(10-14)30-13-29-18/h3-8,10-11H,2,9,12-13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=CACUREABGGTWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113278 SCANS=10844 65.083809 2532.0 79.408791 2632.0 92.381538 3515.0 102.507561 2522.0 122.024712 26988.0 128.05043 3590.0 130.065887 4464.0 132.045624 3525.0 136.217087 3819.0 142.903976 3331.0 144.045074 3223.0 158.048111 3662.0 158.061111 10745.0 176.072128 2798.0 198.056122 16496.0 199.124069 39091.0 201.102264 3448.0 202.051437 3571.0 213.103882 16691.0 215.119339 4830.0 215.484573 2663.0 229.098251 21741.0 230.093964 2783.0 243.113495 10449.0 245.09462 4697.0 269.093597 10680.0 275.10556 3836.0 311.098267 2323.0 321.088348 22045.0 367.55658 2530.0 406.141113 432658.0 458.520905 2933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113279 PEPMASS=406.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinol yl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C22H21N3O5/c1-2-9-23-22(28)16-11-21(27)25(17-6-4-3-5-15(16)17)12-20(26)24-14-7-8-18-19(10-14)30-13-29-18/h3-8,10-11H,2,9,12-13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=CACUREABGGTWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113279 SCANS=10845 59.013378 13594.0 65.998268 3804.0 66.121223 3023.0 73.283127 3477.0 92.050331 13628.0 94.029556 5483.0 95.013809 3924.0 100.076477 6563.0 101.836777 3501.0 107.561012 2870.0 108.045547 43872.0 113.925293 2991.0 115.055054 5039.0 116.050453 31139.0 116.180794 2965.0 118.02961 3103.0 120.045326 4725.0 122.024742 381181.0 124.039864 5037.0 128.050461 118970.0 130.066132 171071.0 132.04567 23530.0 134.024841 31726.0 136.040314 93474.0 142.066132 13543.0 142.934937 3315.0 143.061432 5444.0 144.045471 133374.0 144.08139 6163.0 146.024796 3375.0 148.040375 19970.0 156.069458 45276.0 157.076401 25331.0 158.048325 99379.0 158.061325 201454.0 159.0327 3669.0 160.04039 208086.0 162.019867 3932.0 169.076843 4949.0 172.040024 22360.0 174.055359 4776.0 176.035706 7103.0 176.071701 105801.0 183.092621 15469.0 184.040634 53797.0 186.055771 5797.0 195.093643 3347.0 197.108551 56668.0 198.035126 7681.0 198.056107 280573.0 199.124069 461673.0 200.107758 5995.0 201.103439 180928.0 202.050827 64036.0 207.450577 3236.0 213.103409 297439.0 215.119003 60803.0 225.103622 6228.0 227.082794 4247.0 228.089539 4836.0 229.09816 380269.0 231.113937 13781.0 243.113968 169529.0 245.064606 4846.0 245.093155 179599.0 269.09314 179437.0 275.104034 183904.0 287.104919 17163.0 293.09549 4053.0 321.054779 9564.0 321.088043 569512.0 406.141144 3197641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113280 PEPMASS=430.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinol yl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C22H21N3O5/c1-2-9-23-22(28)16-11-21(27)25(17-6-4-3-5-15(16)17)12-20(26)24-14-7-8-18-19(10-14)30-13-29-18/h3-8,10-11H,2,9,12-13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=CACUREABGGTWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113280 SCANS=10846 57.302231 3208.0 58.419041 2676.0 73.942123 3832.0 82.38578 3481.0 92.362358 3439.0 106.768242 2485.0 136.194656 3884.0 177.944824 2909.0 210.51181 5399.0 243.110825 3298.0 271.10788 3631.0 276.922607 2962.0 293.0896 3826.0 390.145782 5768.0 412.125336 26446.0 430.136414 4486595.0 448.146027 4859.0 452.118256 3614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113281 PEPMASS=408.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinol yl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C22H21N3O5/c1-2-9-23-22(28)16-11-21(27)25(17-6-4-3-5-15(16)17)12-20(26)24-14-7-8-18-19(10-14)30-13-29-18/h3-8,10-11H,2,9,12-13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=CACUREABGGTWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113281 SCANS=10847 52.107079 2245.0 54.646919 2403.0 55.70927 2710.0 58.975071 2759.0 59.843948 2493.0 61.37698 2288.0 65.031548 2798.0 71.174728 2869.0 83.467377 2370.0 83.731483 2533.0 108.163048 2442.0 110.026413 2545.0 114.649307 2416.0 125.368729 2729.0 126.11084 2560.0 130.065201 34535.0 133.09964 3002.0 137.046875 13077.0 138.050812 3454.0 144.044571 4527.0 146.059982 42332.0 147.405121 2546.0 151.805298 2453.0 154.882141 2506.0 158.059937 55193.0 186.054718 5498.0 201.066544 6399.0 210.651825 3406.0 231.112854 68615.0 243.112442 376365.0 271.107208 1300700.0 272.110626 13009.0 284.138916 14607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113282 PEPMASS=362.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=S-Trityl-L-cysteine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O INCHI=InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1 INCHIAUX=DLMYFMLKORXJPO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113282 SCANS=10848 55.063648 2151.0 59.623169 2410.0 71.990891 14243.0 74.006721 367381.0 117.996872 44744.0 125.53801 2879.0 159.706253 2458.0 196.035065 2964.0 198.051041 159430.0 241.103317 12176.0 243.118027 181186.0 275.090271 1478116.0 284.145355 14189.0 347.02652 3601.0 362.04776 3481.0 362.122131 12043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113283 PEPMASS=386.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-Trityl-L-cysteine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O INCHI=InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1 INCHIAUX=DLMYFMLKORXJPO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113283 SCANS=10849 68.281403 2703.0 77.701111 2632.0 92.354462 3301.0 100.472427 2697.0 129.870087 2373.0 165.069656 77250.0 215.086151 3347.0 228.092773 5987.0 230.457428 2472.0 243.116562 826632.0 386.118042 10006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113284 PEPMASS=725.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=S-Trityl-L-cysteine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O INCHI=InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1 INCHIAUX=DLMYFMLKORXJPO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113284 SCANS=10850 69.719116 2962.0 74.006851 55059.0 82.630386 3190.0 92.3722 3724.0 104.658386 3416.0 112.985718 3700.0 116.764778 3041.0 117.99688 7106.0 198.051285 11968.0 215.173691 3576.0 243.117813 19424.0 275.090027 180919.0 317.026123 3210.0 362.121796 82751.0 390.953735 3621.0 721.47699 3219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113285 PEPMASS=426.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-bromophenoxy)-4-oxochromen-7-yl furan-2-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccco1 INCHI=InChI=1S/C20H11BrO6/c21-14-4-1-2-5-15(14)27-18-11-25-17-10-12(7-8-13(17)19(18)22)26-20(23)16-6-3-9-24-16/h1-11H INCHIAUX=HNMJRVNTKFYJEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113285 SCANS=10851 58.474171 2631.0 74.292549 3216.0 90.770798 2632.0 92.369003 4566.0 93.493683 2966.0 95.012894 2120481.0 113.022758 3680.0 124.207458 3570.0 124.705704 3506.0 197.414581 3203.0 332.975159 12940.0 347.052948 6846.0 376.964172 3764.0 426.980591 4127790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113286 PEPMASS=448.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-bromophenoxy)-4-oxochromen-7-yl furan-2-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccco1 INCHI=InChI=1S/C20H11BrO6/c21-14-4-1-2-5-15(14)27-18-11-25-17-10-12(7-8-13(17)19(18)22)26-20(23)16-6-3-9-24-16/h1-11H INCHIAUX=HNMJRVNTKFYJEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113286 SCANS=10852 76.411339 2679.0 78.063248 2720.0 89.441338 2945.0 91.076942 2803.0 91.581284 2703.0 95.727638 2729.0 95.736023 2656.0 104.274307 4043.0 107.974876 2971.0 125.902344 2901.0 324.161865 3681.0 351.719299 3073.0 448.96286 2834674.0 466.972839 18736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113287 PEPMASS=424.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-bromophenoxy)-4-oxochromen-7-yl furan-2-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccco1 INCHI=InChI=1S/C20H11BrO6/c21-14-4-1-2-5-15(14)27-18-11-25-17-10-12(7-8-13(17)19(18)22)26-20(23)16-6-3-9-24-16/h1-11H INCHIAUX=HNMJRVNTKFYJEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113287 SCANS=10853 66.748283 2760.0 68.995392 10270.0 75.299911 2262.0 84.897072 2537.0 88.68898 2351.0 92.385353 2816.0 92.995399 3938.0 100.207283 2610.0 104.291344 2697.0 116.52401 2270.0 118.99247 5338.0 130.070969 2523.0 130.992798 4189.0 136.21933 2838.0 146.988098 4166.0 168.989075 37109.0 180.989227 5165.0 192.989471 2809.0 204.989502 8663.0 230.985931 10236.0 242.98584 45019.0 258.980164 4054.0 292.983307 3940.0 308.976746 9858.0 354.979156 8795.0 380.974579 22963.0 384.979248 3288.0 404.976196 143345.0 424.975037 195160.0 479.97525 3176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113288 PEPMASS=446.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydrop urin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Br)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16BrN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=LKWNDDFUDMDWAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113288 SCANS=10854 62.63118 3241.0 69.033859 164094.0 82.387131 3817.0 87.80648 4261.0 90.365372 3608.0 101.026573 3668.0 104.272034 4960.0 118.639397 4959.0 170.627853 4297.0 181.959717 503620.0 182.943558 17320.0 197.048996 1638027.0 199.970108 14569.0 249.985733 6217708.0 291.012146 34050.0 310.041656 7053.0 364.637268 3863.0 415.533051 3714.0 446.027222 4277452.0 583.595276 3768.0 583.705933 3872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113289 PEPMASS=468.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydrop urin-6-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Br)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16BrN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=LKWNDDFUDMDWAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113289 SCANS=10855 53.299229 2625.0 64.814934 2970.0 68.595589 2739.0 69.033897 3671.0 73.835373 2710.0 75.888351 3311.0 78.948738 2929.0 80.932472 2824.0 104.269623 3702.0 181.959732 20518.0 182.424484 2729.0 218.02301 281573.0 219.030884 247643.0 249.985703 95473.0 468.00946 3119696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113290 PEPMASS=460.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[2-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C(F)(F)F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-6-8-13(9-7-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-15-5-3-2-4-14(15)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=OAOKHQHSUANEMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113290 SCANS=10856 66.732063 3914.0 90.20414 3091.0 97.117592 3205.0 97.716507 3731.0 129.840088 3511.0 181.945786 3739.0 190.031845 5126.0 208.13974 16762.0 212.081131 102245.0 213.088959 43313.0 216.058334 14197.0 230.037613 77275.0 238.08403 13675.0 244.05336 844003.0 252.758942 3630.0 257.048462 212343.0 262.064178 63691.0 266.919647 3963.0 271.064117 2251645.0 284.037903 4892.0 299.059021 6627314.0 300.408875 4216.0 303.18866 3924.0 303.222656 4950.0 329.486603 3878.0 400.085297 282827.0 420.091217 202967.0 420.15564 5081.0 440.097595 4746.0 442.091949 12534.0 460.103577 2109799.0 460.622314 6295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113291 PEPMASS=458.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[2-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C(F)(F)F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-6-8-13(9-7-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-15-5-3-2-4-14(15)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=OAOKHQHSUANEMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113291 SCANS=10857 57.975189 15484.0 58.702412 2805.0 60.506969 2729.0 61.935139 2555.0 65.014008 19468.0 65.998169 22052.0 68.013786 3831.0 69.570763 2897.0 73.025574 2986.0 81.057259 2645.0 92.025208 32900.0 92.37619 5226.0 93.008957 5425.0 104.283279 4247.0 113.082031 3558.0 118.648781 2913.0 155.061432 275415.0 180.947708 2940.0 197.060242 12143.0 198.067947 6285.0 199.025177 60096.0 204.009659 24201.0 204.030533 2864.0 209.93483 6527.0 210.467072 2966.0 211.998627 12775.0 213.077271 3993.0 225.078156 681864.0 232.004837 247182.0 236.070541 6104.0 240.089462 25762.0 241.073318 49482.0 255.035217 21727.0 256.042297 323433.0 257.050171 534609.0 264.063843 3964.0 269.049622 49218.0 271.066101 93345.0 297.044952 145156.0 384.10791 88020.0 431.297363 3423.0 458.09021 1242201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113292 PEPMASS=482.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[2-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C(F)(F)F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-6-8-13(9-7-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-15-5-3-2-4-14(15)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=OAOKHQHSUANEMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113292 SCANS=10858 75.049309 2795.0 171.486282 3222.0 249.07341 13329.0 279.030548 111631.0 280.038177 83815.0 319.051178 5435.0 321.041168 4205.0 400.084808 93878.0 422.067108 504887.0 439.007568 3597.0 442.073242 257620.0 462.081848 5101.0 482.085968 4922844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113293 PEPMASS=319.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prostaglandin B1 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 INCHIAUX=YBHMPNRDOVPQIN-VSOYFRJCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113293 SCANS=10859 52.21405 2381.0 55.018471 3733.0 55.054798 6468.0 57.070419 17544.0 62.55418 2368.0 63.795399 2742.0 67.05455 35180.0 69.070084 14612.0 71.049507 5804.0 71.085831 5634.0 79.054443 34314.0 81.070183 32085.0 83.049362 5279.0 85.064743 3887.0 85.101158 3334.0 87.044189 94149.0 91.054337 21644.0 92.379601 2957.0 93.06974 29639.0 95.085472 24493.0 97.064629 14792.0 97.1007 2697.0 99.044319 3746.0 99.080688 6197.0 105.070023 27577.0 107.085617 22162.0 109.064346 4413.0 109.101097 11604.0 112.062653 2585.0 115.038841 100295.0 117.069527 32345.0 119.085289 30918.0 121.064873 4814.0 121.101044 27392.0 123.116829 14898.0 125.059753 5662.0 129.070084 17827.0 131.085358 58398.0 133.04924 4621.0 133.06488 5337.0 133.101349 21177.0 135.081024 4702.0 135.116974 23989.0 137.132874 2736.0 141.071136 3151.0 143.08519 27709.0 145.100815 30581.0 147.08046 13555.0 147.11647 19925.0 149.09581 5008.0 149.132187 3949.0 151.075058 2802.0 155.085129 5277.0 157.100861 46370.0 159.080261 9862.0 159.116516 19203.0 161.09584 17213.0 161.131973 5684.0 163.148407 6054.0 165.091843 3242.0 167.085251 4560.0 167.106155 3216.0 169.101013 23277.0 171.08017 4109.0 171.116669 53448.0 173.096268 5817.0 173.131744 19314.0 175.07489 3278.0 175.111313 20117.0 175.148331 16958.0 177.090363 4953.0 177.163452 5277.0 179.106598 4416.0 181.100967 17186.0 183.116196 15975.0 185.095963 32912.0 185.132217 34901.0 187.111023 33812.0 187.148117 11213.0 189.090073 5068.0 189.126953 6323.0 189.163681 13871.0 191.105927 9711.0 191.142548 2991.0 193.12265 3311.0 195.116104 10982.0 197.131302 2936.0 199.111618 40442.0 199.147232 15005.0 201.126144 9291.0 201.164459 11571.0 203.10759 22661.0 203.143051 16857.0 203.178833 5009.0 205.122345 17535.0 205.195267 24665.0 209.132629 11715.0 213.127167 15450.0 213.163452 5406.0 215.141479 4179.0 215.179504 5954.0 217.12233 27943.0 217.158737 19026.0 219.137894 16213.0 219.173981 4828.0 221.153137 14951.0 223.147079 5385.0 223.169037 13546.0 227.142883 6451.0 227.177795 2979.0 229.193756 3448.0 231.137238 19907.0 231.212418 3587.0 235.168793 17547.0 239.179718 21574.0 241.194595 42647.0 255.175674 10352.0 255.21022 34580.0 257.189697 34230.0 259.173798 4729.0 259.20517 22018.0 265.195343 37483.0 273.188751 4490.0 273.220917 34724.0 275.199982 142924.0 277.2164 11532.0 283.204956 144297.0 289.215179 5161.0 291.23111 14496.0 301.215546 542557.0 319.225922 515538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113294 PEPMASS=337.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prostaglandin B1 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 INCHIAUX=YBHMPNRDOVPQIN-VSOYFRJCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113294 SCANS=10860 54.704159 2594.0 55.05481 13767.0 57.07032 28963.0 59.049622 6064.0 65.169144 2838.0 66.743668 2635.0 67.054611 47911.0 69.070297 17215.0 71.049553 4143.0 71.085876 5379.0 79.054482 35571.0 81.070007 41416.0 83.049469 6060.0 83.085907 5609.0 85.065193 4075.0 85.10141 24308.0 87.044189 81470.0 91.054314 33219.0 93.069893 33249.0 93.295563 2812.0 95.085411 37936.0 97.064552 13035.0 97.101097 11155.0 99.043777 5834.0 99.080467 3942.0 99.27301 3228.0 101.059723 5538.0 105.069717 34160.0 107.085648 21881.0 109.064163 4209.0 109.101044 13630.0 111.043747 3710.0 113.096046 17395.0 115.038872 78378.0 117.069839 38426.0 119.085274 37194.0 121.065018 5411.0 121.100899 41965.0 123.116447 20347.0 125.059593 5064.0 127.111687 3877.0 129.069824 27076.0 131.085403 44967.0 133.049377 3965.0 133.064545 12245.0 133.101105 35166.0 135.080688 4863.0 135.116898 21695.0 137.132309 10558.0 141.069687 4145.0 143.085175 33354.0 145.101135 38594.0 147.080338 17534.0 147.116867 29739.0 149.096222 15049.0 149.132507 15252.0 155.085098 6530.0 157.101074 43055.0 159.0793 3902.0 159.116455 22939.0 161.095673 25016.0 161.131958 14930.0 163.111771 3928.0 163.147812 6761.0 167.085922 6727.0 167.10585 5706.0 169.101807 23011.0 171.116608 57937.0 173.095963 14707.0 173.132339 22470.0 175.076111 3076.0 175.111725 33791.0 175.147858 19113.0 177.091629 3601.0 179.106781 5466.0 181.101135 10547.0 181.121597 4435.0 183.116821 11444.0 185.096313 36271.0 185.132568 25246.0 187.111908 49302.0 187.147797 19767.0 189.127182 19305.0 189.163116 13015.0 191.106186 13285.0 191.14209 4541.0 193.121475 5526.0 195.11734 4690.0 195.137863 3118.0 199.111359 34265.0 199.147766 13039.0 201.126862 16596.0 201.163254 5616.0 203.106827 35035.0 203.142181 12226.0 203.179184 28324.0 205.121979 59448.0 205.195114 26495.0 207.137192 6891.0 209.13205 11618.0 213.126373 12997.0 213.164124 12548.0 215.143616 4780.0 215.178131 11552.0 217.12291 22704.0 217.15715 19186.0 219.138626 23058.0 219.173355 4530.0 221.115677 5559.0 221.152573 3745.0 223.168808 6467.0 227.142303 10501.0 227.177643 4170.0 229.194733 16873.0 231.137589 16606.0 231.210068 4510.0 235.168915 13277.0 239.179001 18220.0 241.170502 2591.0 241.195404 35604.0 245.154449 4102.0 245.187988 3672.0 247.204895 17598.0 255.177383 6471.0 255.209717 39185.0 257.189819 55868.0 259.173035 7108.0 259.20517 56830.0 263.199493 26385.0 265.192291 19706.0 265.219055 83393.0 271.203644 3059.0 273.188416 5288.0 273.220734 45666.0 275.200378 47130.0 277.215118 47095.0 283.204926 165523.0 291.231171 34268.0 293.210236 12210.0 301.215454 681610.0 319.225922 416266.0 329.065765 3656.0 337.236267 480637.0 356.454163 2756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113295 PEPMASS=622.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-[N-(2-chlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5Cl)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52ClNO4/c1-23(41)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)40-27-12-10-9-11-26(27)39/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,40,43) INCHIAUX=HJRJHCRVZOCICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113295 SCANS=10861 55.05476 6243.0 58.381901 3770.0 66.001213 3405.0 67.054558 17194.0 69.034103 4234.0 69.070183 19254.0 79.054558 8313.0 81.070137 91668.0 83.049309 42719.0 83.085983 15724.0 91.054512 7354.0 92.385223 4722.0 93.070007 44000.0 95.049187 6666.0 95.085617 172337.0 97.064819 4891.0 97.101303 8153.0 97.563026 4073.0 104.290947 4165.0 105.069817 55394.0 107.078087 6133.0 107.085571 124046.0 109.064636 16009.0 109.101196 75830.0 111.08036 6210.0 119.085457 168864.0 121.06459 4032.0 121.101112 126390.0 123.080452 9201.0 123.116814 61518.0 128.026352 4606.0 129.173294 3631.0 131.086365 5511.0 133.101212 115487.0 135.080627 33360.0 135.116699 123410.0 137.095779 6062.0 137.132782 31022.0 139.11174 8738.0 143.085403 6763.0 145.101334 29959.0 147.08046 6124.0 147.116547 79687.0 149.096069 83767.0 149.132401 33123.0 151.110382 4950.0 154.0056 7336.0 157.100952 25548.0 159.116699 43193.0 161.096176 25050.0 161.132507 76891.0 163.111588 18103.0 163.148117 15508.0 169.100937 4969.0 171.116592 26820.0 173.132416 78858.0 175.111984 31345.0 175.147919 232965.0 177.126404 3842.0 177.163483 43278.0 185.132767 7476.0 187.111893 4572.0 187.147949 37227.0 189.127914 18319.0 189.163589 577870.0 191.143326 6311.0 191.179413 50927.0 197.13295 7875.0 199.147507 61803.0 201.128204 8261.0 201.163361 25430.0 203.143616 8132.0 203.179413 5766.0 207.173752 3904.0 211.148071 14769.0 213.163406 16397.0 215.143127 32491.0 215.179489 16604.0 217.158463 227217.0 219.174164 14798.0 225.164642 5565.0 227.179565 20518.0 229.158798 7178.0 229.195251 7506.0 231.172958 5542.0 235.169296 7051.0 236.083557 3854.0 241.194839 6747.0 243.211273 7309.0 245.18956 19038.0 250.099808 16997.0 253.194092 38351.0 255.211197 5895.0 257.190094 8157.0 265.195831 4989.0 267.210388 12897.0 267.679504 3621.0 269.190216 4573.0 271.205109 74039.0 277.178802 58045.0 278.13028 4417.0 283.206573 4386.0 285.222504 14576.0 290.130676 8955.0 311.236542 5556.0 344.176727 108296.0 344.222137 3976.0 346.191467 5950.0 389.32077 56215.0 407.330292 111026.0 417.307739 5064.0 426.218872 26832.0 467.350922 156625.0 544.337463 15721.0 562.342102 42950.0 607.353455 4844.0 622.36499 5473653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113296 PEPMASS=644.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-[N-(2-chlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5Cl)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52ClNO4/c1-23(41)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)40-27-12-10-9-11-26(27)39/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,40,43) INCHIAUX=HJRJHCRVZOCICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113296 SCANS=10862 65.461189 3215.0 83.010811 6587.0 92.387978 4533.0 95.085983 5516.0 107.085701 4968.0 121.100998 3471.0 217.158585 3573.0 229.913254 3337.0 233.814072 3092.0 282.996765 3304.0 285.219879 3813.0 562.34137 4890.0 584.325195 185437.0 584.428528 6231.0 595.994019 3735.0 602.334839 20247.0 644.347046 3201403.0 662.357422 327518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113297 PEPMASS=620.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="17-[N-(2-chlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5Cl)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52ClNO4/c1-23(41)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)40-27-12-10-9-11-26(27)39/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,40,43) INCHIAUX=HJRJHCRVZOCICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113297 SCANS=10863 60.547352 2442.0 73.967247 2682.0 104.306038 2904.0 112.985733 3092.0 115.920097 10555.0 119.853889 2767.0 126.011551 60643.0 126.040367 2767.0 144.923477 14359.0 151.76738 2815.0 158.002411 2907.0 169.800308 2951.0 194.958862 3122.0 212.911026 3652.0 480.639191 2966.0 562.881592 3228.0 619.974182 6798.0 620.351379 576427.0 620.969482 6822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113298 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Marein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1O INCHI=InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=XGEYXJDOVMEJNG-HTFDPZBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113298 SCANS=10864 54.823841 4593.0 65.002983 4010.0 65.848 3636.0 67.634567 3804.0 81.181664 4668.0 95.013611 18706.0 99.273399 4447.0 107.013901 198833.0 109.029617 8261.0 123.008812 216884.0 124.015923 5724.0 125.024307 71337.0 133.029297 11270.0 134.037689 43457.0 135.045212 5864522.0 145.030045 18086.0 149.995987 110277.0 151.003708 3358072.0 161.024872 49174.0 164.010986 5713.0 165.019577 17796.0 166.998215 18103.0 169.014343 1820548.0 177.019455 38941.0 191.035461 20713.0 193.013885 10169.0 208.442535 18905.0 240.041779 9774.0 241.051254 19295.0 243.067245 9781.0 267.029175 7258.0 268.038361 145208.0 269.045746 781742.0 271.025787 8267.0 272.033905 6694.0 276.452637 5129.0 285.040863 144006.0 286.045898 225373.0 287.056305 7464559.0 313.056885 434728.0 313.100525 5725.0 329.067719 9962.0 368.574768 4847.0 431.098877 638696.0 449.109406 12379567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113299 PEPMASS=451.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Marein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1O INCHI=InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=XGEYXJDOVMEJNG-HTFDPZBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113299 SCANS=10865 60.79211 3453.0 61.028709 15888.0 66.315987 3857.0 69.033913 30140.0 73.0289 4455.0 81.033707 14012.0 85.028648 166199.0 87.044113 6048.0 91.039253 12704.0 96.99575 3489.0 97.028503 49232.0 99.044006 14866.0 109.028328 13140.0 117.034378 3683.0 125.023064 14826.0 127.038857 62375.0 132.774597 3343.0 135.044022 23042.0 139.038254 4656.0 141.728027 3525.0 145.028717 47366.0 145.04924 88948.0 153.018204 496984.0 161.022278 4235.0 163.03894 954918.0 171.02916 4267.0 179.033936 123871.0 197.05838 23875.0 200.633286 3309.0 215.069778 5841.0 225.05426 89201.0 243.064529 40528.0 247.061142 5270.0 253.049393 97855.0 271.059814 256205.0 274.046295 61676.0 287.055267 58953.0 288.05835 54253.0 289.070374 6037026.0 450.257874 3687.0 451.122833 329477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113300 PEPMASS=473.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Marein CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1O INCHI=InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=XGEYXJDOVMEJNG-HTFDPZBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113300 SCANS=10866 82.399223 2965.0 99.663254 3068.0 109.762863 2983.0 157.435898 2940.0 166.112488 2923.0 175.000549 31640.0 175.015259 4650.0 185.042023 37181.0 193.99501 2783.0 210.473145 4630.0 230.921844 2976.0 252.750458 3070.0 254.036819 2959.0 264.255188 3034.0 278.875946 3620.0 311.051941 220969.0 337.05191 25707.0 371.035706 4372.0 473.105499 2442981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113301 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 INCHIAUX=HXTFHSYLYXVTHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113301 SCANS=10867 54.521358 3712.0 55.332649 4036.0 58.111919 3302.0 63.023891 5948.0 63.198299 3919.0 63.826561 4025.0 63.841759 3279.0 65.002853 36000.0 65.511452 4502.0 66.92408 3472.0 71.013634 5538.0 80.590317 3705.0 83.013649 30747.0 93.03463 128055.0 107.005768 4176.0 107.013947 112608.0 119.050323 413680.0 125.024307 37526.0 135.00914 5624.0 136.232468 3827.0 137.023529 5162.0 139.380051 3967.0 143.051193 4951.0 145.029541 30838.0 149.023788 13926.0 151.003723 1430603.0 164.011642 4069.0 165.019501 82253.0 169.015015 28193.0 174.98732 5499.0 175.003769 125573.0 177.019318 123632.0 179.035065 8908.0 185.060349 6996.0 187.040329 6322.0 189.019699 15988.0 193.01413 68452.0 203.072876 3741.0 205.014099 8446.0 208.41748 8510.0 208.440323 8103.0 217.013306 5254.0 219.027908 4727.0 227.071487 71002.0 229.050568 7103.0 231.029099 4079.0 241.049728 6084.0 271.061371 5711345.0 280.82254 4122.0 285.076935 19959.0 295.061218 182969.0 313.071747 129882.0 325.073395 15166.0 337.071625 6108.0 459.115112 48249.0 579.172791 3612289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113302 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 INCHIAUX=HXTFHSYLYXVTHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113302 SCANS=10868 57.033932 38994.0 69.033867 56031.0 71.049538 379409.0 73.028572 3252.0 75.044357 6767.0 83.049347 7658.0 85.028664 523623.0 87.044144 13163.0 97.028419 3889.0 99.044373 5766.0 102.316643 3274.0 103.039017 4024.0 111.043877 18960.0 127.038429 14536.0 129.054596 261807.0 129.973068 3751.0 135.04451 7096.0 145.049194 7231.0 147.044373 72074.0 147.065002 89015.0 153.018234 182850.0 160.489136 3734.0 165.017853 23379.0 171.0289 49395.0 177.017044 6016.0 183.028778 11425.0 191.03476 7359.0 195.009247 6447.0 195.028687 160445.0 203.033966 4052.0 207.029678 4117.0 209.571976 5435.0 219.028488 72315.0 221.044998 3776.0 231.028442 4603.0 245.044189 63673.0 261.038147 14103.0 263.055176 79434.0 263.083649 6223.0 273.075439 1365044.0 281.06543 47627.0 285.075287 34535.0 297.077759 33975.0 299.073822 3510.0 315.085754 156645.0 326.67511 3393.0 339.085876 95602.0 344.867767 3696.0 351.088196 5459.0 356.360687 3303.0 365.101929 37594.0 369.096497 4151.0 381.096954 14180.0 383.112305 184609.0 399.108826 20711.0 401.122589 169094.0 407.102722 3718.0 417.116608 86650.0 419.13324 361501.0 425.1091 4675.0 435.12793 264181.0 443.130981 6766.0 459.12674 11940.0 461.140686 4307.0 527.154236 12806.0 545.165222 16516.0 581.028625 3981.0 581.18103 41095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113303 PEPMASS=603.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 INCHIAUX=HXTFHSYLYXVTHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113303 SCANS=10869 59.499481 3630.0 64.215401 3093.0 71.592499 3258.0 73.953323 4770.0 80.770912 3830.0 92.378014 5552.0 144.777008 3839.0 175.000229 23333.0 209.279663 5196.0 209.298767 6705.0 211.64975 3668.0 230.146698 4647.0 295.057617 55106.0 331.099518 211577.0 337.052582 50907.0 347.835052 4364.0 457.104187 26025.0 474.538971 4334.0 483.107666 64564.0 599.338196 8509.0 603.168213 10300476.0 607.0354 14236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113304 PEPMASS=625.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 INCHIAUX=HXTFHSYLYXVTHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113304 SCANS=10870 57.315361 3055.0 57.52108 2670.0 104.306343 2798.0 118.680946 2624.0 149.280075 2606.0 151.003784 20005.0 176.010239 2659.0 193.736893 3622.0 213.094986 3598.0 271.031097 5302.0 271.061737 88740.0 502.150543 2867.0 579.172791 130848.0 633.353699 3673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113305 PEPMASS=343.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+)-Usnic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C INCHI=InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m0/s1 INCHIAUX=CUCUKLJLRRAKFN-MCEAHNFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113305 SCANS=10871 73.964867 3719.0 82.410767 3012.0 83.013733 375270.0 92.390007 3404.0 95.049568 2470.0 104.299156 4356.0 108.337837 2731.0 139.039429 4704.0 161.673798 2915.0 166.11116 2921.0 189.05629 4004.0 206.898239 48329.0 213.090744 4679.0 215.035965 3167.0 215.071274 12497.0 231.066559 291788.0 255.066284 26256.0 255.09877 7813.0 257.05127 3088.0 257.082123 15571.0 259.061432 527982.0 271.098572 5585.0 274.885651 45902.0 275.169189 13538.0 281.082916 4377.0 283.059875 5961.0 286.047729 12355.0 299.092468 106989.0 300.066071 12962.0 301.072449 53729.0 313.035431 121577.0 315.088104 11360.0 325.072601 5064.0 327.0513 3746.0 327.968994 5745.0 328.059296 1070475.0 343.082794 3004011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113306 PEPMASS=345.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Usnic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C INCHI=InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m0/s1 INCHIAUX=CUCUKLJLRRAKFN-MCEAHNFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113306 SCANS=10872 60.54327 2458.0 79.336823 2137.0 91.054314 3631.0 92.384216 2650.0 104.294434 3151.0 123.301826 2273.0 159.12973 2787.0 178.477051 2385.0 182.425598 2492.0 205.049667 2853.0 215.069916 12458.0 219.064514 14806.0 233.080521 91432.0 243.063705 4999.0 257.081573 5497.0 261.075317 65966.0 275.0914 10281.0 281.082092 3368.0 285.074249 23616.0 299.090088 13689.0 303.052063 2158.0 303.08551 69493.0 309.074951 24215.0 312.06308 12516.0 315.049805 12341.0 317.100891 10440.0 327.085663 221454.0 330.072968 76201.0 340.039276 2616.0 345.096283 731429.0 345.237885 10940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113307 PEPMASS=259.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-4-phenylbutanoic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(C(CC(=O)O)Cc2ccccc2)CCO1 INCHI=InChI=1S/C17H24O3/c1-17(2)12-14(8-9-20-17)15(11-16(18)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,19) INCHIAUX=YKPUDDGWRMLKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113307 SCANS=10873 53.038849 3480.0 55.054691 40764.0 57.033981 7044.0 57.070339 92413.0 59.049702 4864.0 60.545151 3594.0 67.054558 29983.0 69.070267 53004.0 71.049477 6366.0 71.086067 30558.0 73.963058 3048.0 75.040001 3198.0 79.05442 5091.0 81.070038 15872.0 83.049149 4068.0 83.085861 31232.0 85.065071 33238.0 85.101501 5552.0 91.054314 226726.0 93.070091 20476.0 95.085693 52953.0 97.064857 13271.0 97.101227 101284.0 99.080467 4334.0 105.069801 25133.0 107.085472 24718.0 109.101112 109162.0 111.080238 21709.0 113.095947 21509.0 115.05442 12676.0 115.111473 11527.0 117.069733 111221.0 119.085617 13262.0 121.101021 4032.0 122.023071 3043.0 122.863243 3087.0 123.080109 4289.0 125.096077 5959.0 128.062454 5081.0 129.069763 313785.0 131.037903 2853.0 131.048386 6211.0 131.08551 55932.0 133.064865 6949.0 135.080032 6683.0 137.096634 3984.0 141.069794 126552.0 141.081665 5729.0 143.085464 441236.0 145.064728 245875.0 145.100555 31963.0 149.095795 12613.0 150.104309 15717.0 152.063019 3940.0 153.069641 15423.0 155.085464 47942.0 157.064697 454756.0 157.101013 331879.0 159.080688 19516.0 165.069733 6765.0 166.077805 11383.0 167.085419 654796.0 169.100998 43123.0 171.080383 82332.0 171.116791 43814.0 173.096436 16926.0 175.075027 65971.0 179.085815 6658.0 180.092651 3945.0 181.082764 6270.0 181.100906 176606.0 183.11676 83175.0 185.095917 309807.0 185.132919 6840.0 185.414474 3191.0 187.111816 33174.0 189.090851 40753.0 195.116684 70459.0 197.132553 82505.0 199.11499 40784.0 199.147873 294971.0 203.106506 61969.0 208.123917 5485.0 209.341339 12137.0 213.126495 25977.0 213.163513 25782.0 215.142822 385718.0 217.123001 14476.0 217.158936 27701.0 223.12793 5707.0 223.147842 345621.0 241.158356 596125.0 259.168793 317740.0 262.160248 2962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113308 PEPMASS=275.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-4-phenylbutanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(C(CC(=O)O)Cc2ccccc2)CCO1 INCHI=InChI=1S/C17H24O3/c1-17(2)12-14(8-9-20-17)15(11-16(18)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,19) INCHIAUX=YKPUDDGWRMLKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113308 SCANS=10874 59.013309 31514.0 66.75621 3516.0 68.99543 13692.0 71.486443 2334.0 91.055069 22819.0 92.396637 2928.0 92.995567 87672.0 130.992401 146608.0 142.992645 2788.0 158.987488 406903.0 174.982056 52980.0 180.989212 5441.0 183.102188 4877.0 206.898071 16128.0 208.984344 87090.0 209.78212 6061.0 220.358505 2594.0 246.98085 11810.0 254.985855 58181.0 274.976044 1405865.0 275.165375 2321030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113309 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-4-phenylbutanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(C(CC(=O)O)Cc2ccccc2)CCO1 INCHI=InChI=1S/C17H24O3/c1-17(2)12-14(8-9-20-17)15(11-16(18)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,19) INCHIAUX=YKPUDDGWRMLKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113309 SCANS=10875 53.313259 2012.0 55.054798 2533.0 57.070332 12248.0 61.347012 2049.0 67.054764 2850.0 69.07016 4837.0 85.064941 4774.0 89.877602 2475.0 89.883873 2088.0 91.054314 30586.0 95.085243 10939.0 97.101173 14099.0 100.600761 2210.0 109.101097 14952.0 109.490097 2357.0 115.111427 3463.0 117.069847 11599.0 129.069748 33883.0 131.08548 4912.0 141.069504 15451.0 143.085281 49396.0 145.064682 33761.0 155.085144 3635.0 157.051117 3681.0 157.064835 48515.0 157.101044 22859.0 159.080673 3663.0 159.114563 2164.0 167.085373 80015.0 169.102188 4118.0 171.080399 4748.0 171.117172 2476.0 175.074463 3377.0 181.100662 19579.0 183.11647 10292.0 185.095749 29020.0 187.11087 2343.0 189.090546 2761.0 195.116074 3846.0 197.132309 11768.0 199.113083 3148.0 199.148132 31932.0 203.106888 5523.0 207.612045 2251.0 213.163223 2745.0 215.14267 33262.0 217.158264 77823.0 223.147598 43246.0 235.059937 4626.0 241.158142 93127.0 259.168671 73517.0 277.106995 3934.0 277.141479 4933.0 277.178131 9983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113310 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-4-phenylbutanoic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(C(CC(=O)O)Cc2ccccc2)CCO1 INCHI=InChI=1S/C17H24O3/c1-17(2)12-14(8-9-20-17)15(11-16(18)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,19) INCHIAUX=YKPUDDGWRMLKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113310 SCANS=10876 53.561371 2829.0 61.62344 2150.0 62.88459 2284.0 82.416931 2517.0 92.398033 3270.0 102.272797 2328.0 116.928627 3674.0 174.9561 3664.0 204.989716 3405.0 254.985992 35704.0 275.1651 95586.0 280.986511 4098.0 300.989258 2373.0 302.588135 2549.0 320.97644 68751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113311 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1O INCHI=InChI=1S/C16H12O4/c1-19-16-9-15-11(7-13(16)18)12(17)8-14(20-15)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=AEVRENPSCMLALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113311 SCANS=10877 71.181557 2790.0 90.275513 3457.0 92.367577 3394.0 104.272598 3907.0 129.033096 3960.0 226.062042 12507.0 238.062653 14713.0 241.049545 7011.0 241.086044 4900.0 254.057236 499740.0 267.94455 4612.0 268.075714 4632.0 269.080688 9296477.0 270.223969 5653.0 342.178284 3191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113312 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1O INCHI=InChI=1S/C16H12O4/c1-19-16-9-15-11(7-13(16)18)12(17)8-14(20-15)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=AEVRENPSCMLALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113312 SCANS=10878 58.518829 2104.0 69.102386 2257.0 79.460411 2258.0 82.392723 2621.0 92.372169 2590.0 134.966858 2206.0 220.093506 2739.0 291.062439 309269.0 291.156372 33147.0 291.193146 12193.0 309.072815 13035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113313 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1O INCHI=InChI=1S/C16H12O4/c1-19-16-9-15-11(7-13(16)18)12(17)8-14(20-15)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=AEVRENPSCMLALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113313 SCANS=10879 67.159508 2191.0 99.02858 2493.0 118.66275 2891.0 136.154037 2237.0 136.220779 2369.0 165.000748 2357.0 170.12941 2502.0 172.15892 2141.0 180.058609 5724.0 205.658661 2277.0 211.150513 3451.0 224.047836 52931.0 252.042938 732835.0 267.066406 952836.0 344.303833 2364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113314 PEPMASS=133.03 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-7-methoxyflavone CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1O INCHI=InChI=1S/C16H12O4/c1-19-16-9-15-11(7-13(16)18)12(17)8-14(20-15)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=AEVRENPSCMLALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113314 SCANS=10880 84.472801 2438.0 88.837219 2012.0 92.385597 2230.0 96.815964 2034.0 132.857086 3906.0 132.867813 74689.0 133.029861 4221.0 207.55069 8730.0 207.574905 3383.0 240.894379 1804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113315 PEPMASS=459.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl 2-fluorobenzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3F)ccc2c1=O INCHI=InChI=1S/C24H14F4O5/c1-31-18-9-5-3-7-15(18)20-21(29)16-11-10-13(12-19(16)33-22(20)24(26,27)28)32-23(30)14-6-2-4-8-17(14)25/h2-12H,1H3 INCHIAUX=FRAIGNAVKGLKTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113315 SCANS=10881 51.023449 18000.0 66.746941 3085.0 71.029503 5330.0 75.023331 4822.0 92.381973 3520.0 95.029114 7380.0 113.039223 4422.0 123.024147 3070297.0 132.88559 3257.0 157.980881 3679.0 260.901306 4021.0 439.078125 3518.0 459.084869 4853174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113316 PEPMASS=481.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl 2-fluorobenzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3F)ccc2c1=O INCHI=InChI=1S/C24H14F4O5/c1-31-18-9-5-3-7-15(18)20-21(29)16-11-10-13(12-19(16)33-22(20)24(26,27)28)32-23(30)14-6-2-4-8-17(14)25/h2-12H,1H3 INCHIAUX=FRAIGNAVKGLKTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113316 SCANS=10882 73.944153 3305.0 91.796227 2549.0 118.636673 3772.0 130.150406 2507.0 185.380676 2782.0 288.996399 3211.0 295.372742 2564.0 446.75885 3467.0 481.066895 1004752.0 499.077423 3294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113317 PEPMASS=496.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(2-chloro-4-nitrophenyl)amino]ethyl}-5-hydroxy-2-methylbe nzo[g]indole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClN3O6/c1-15-23(25(31)35-12-11-34-2)19-14-22(30)17-5-3-4-6-18(17)24(19)28(15)10-9-27-21-8-7-16(29(32)33)13-20(21)26/h3-8,13-14,27,30H,9-12H2,1-2H3 INCHIAUX=BXVBOZPSQUYZTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113317 SCANS=10883 64.87175 3512.0 66.753632 3481.0 71.65477 2854.0 83.223846 2998.0 83.406059 2833.0 84.067497 2783.0 85.060097 2878.0 149.277374 2847.0 168.543365 3095.0 170.996796 70459.0 185.423386 3668.0 194.061142 26807.0 195.069199 15457.0 196.076859 52490.0 197.013138 4265.0 200.234161 3417.0 222.056015 186140.0 238.05098 15121.0 239.05928 12702.0 240.067673 24407.0 266.080688 12860.0 297.100372 245974.0 298.108398 2374541.0 312.121246 4231.0 384.097717 15862.0 496.128113 1941365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113318 PEPMASS=498.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(2-chloro-4-nitrophenyl)amino]ethyl}-5-hydroxy-2-methylbe nzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClN3O6/c1-15-23(25(31)35-12-11-34-2)19-14-22(30)17-5-3-4-6-18(17)24(19)28(15)10-9-27-21-8-7-16(29(32)33)13-20(21)26/h3-8,13-14,27,30H,9-12H2,1-2H3 INCHIAUX=BXVBOZPSQUYZTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113318 SCANS=10884 59.049591 4747.0 85.753067 2842.0 102.139633 3036.0 130.035309 2586.0 140.102631 3288.0 152.02626 3152.0 153.033615 27459.0 155.029877 3244.0 169.02861 5183.0 169.931015 3153.0 183.178024 2944.0 185.023605 118095.0 185.399872 3451.0 187.020721 4703.0 195.064178 2960.0 196.075439 13830.0 199.02652 299821.0 201.022842 11823.0 210.090393 12225.0 215.562943 3215.0 223.063141 3681.0 224.070114 792097.0 225.075729 3621.0 268.096832 4833.0 313.126953 3822.0 367.163208 3088.0 422.089111 2628212.0 424.089172 25921.0 440.097504 5041.0 466.114777 23270.0 468.112793 6326.0 498.132355 95413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113319 PEPMASS=520.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(2-chloro-4-nitrophenyl)amino]ethyl}-5-hydroxy-2-methylbe nzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClN3O6/c1-15-23(25(31)35-12-11-34-2)19-14-22(30)17-5-3-4-6-18(17)24(19)28(15)10-9-27-21-8-7-16(29(32)33)13-20(21)26/h3-8,13-14,27,30H,9-12H2,1-2H3 INCHIAUX=BXVBOZPSQUYZTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113319 SCANS=10885 52.6418 3388.0 53.19503 3515.0 61.71484 3392.0 69.297394 2923.0 81.35611 3271.0 118.664749 6660.0 124.348343 3502.0 130.719299 4249.0 148.987701 3655.0 241.675232 4274.0 314.671448 3696.0 324.340637 3735.0 462.083649 5492.0 517.07019 18602.0 520.123413 9973167.0 523.201843 16525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113320 PEPMASS=542.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(2-chloro-4-nitrophenyl)amino]ethyl}-5-hydroxy-2-methylbe nzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClN3O6/c1-15-23(25(31)35-12-11-34-2)19-14-22(30)17-5-3-4-6-18(17)24(19)28(15)10-9-27-21-8-7-16(29(32)33)13-20(21)26/h3-8,13-14,27,30H,9-12H2,1-2H3 INCHIAUX=BXVBOZPSQUYZTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113320 SCANS=10886 55.72559 2332.0 56.9011 2176.0 73.966469 2561.0 82.412132 2801.0 104.299377 2646.0 104.307411 3396.0 176.974976 2744.0 185.955063 3212.0 208.602341 12350.0 298.109375 18368.0 347.490875 2576.0 350.237518 2763.0 391.560547 3290.0 496.128143 17114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113321 PEPMASS=593.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208487 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O INCHI=InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16?,18-,19+,20-,21+,22-,24+,25?,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=PMTSPAGBAFCORP-WTGLOUSHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113321 SCANS=10887 52.990021 3267.0 65.330147 3316.0 66.748367 3512.0 71.013184 13330.0 81.034317 5830.0 83.049873 4710.0 85.02919 15994.0 99.007812 4915.0 99.044388 4054.0 109.028976 7064.0 117.430542 3398.0 118.660179 3427.0 123.044983 7322.0 127.039787 42491.0 132.164749 3857.0 136.219223 3870.0 140.4505 4590.0 145.05011 30580.0 209.785004 7928.0 251.333237 3499.0 259.169098 3491.0 292.131256 3662.0 310.029572 3536.0 369.206268 23407.0 472.291962 3811.0 529.279297 6111.0 547.291626 444757.0 561.268555 16585.0 579.283081 15891.0 593.297058 3931256.0 594.30072 8523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113322 PEPMASS=571.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208487 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O INCHI=InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16?,18-,19+,20-,21+,22-,24+,25?,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=PMTSPAGBAFCORP-WTGLOUSHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113322 SCANS=10888 70.194672 3466.0 73.943237 3497.0 84.964752 3354.0 104.28315 3348.0 108.803421 3684.0 169.338348 3455.0 183.063828 5868.0 248.541382 3471.0 411.211945 42382.0 474.113922 7307.0 540.56842 4178.0 553.096069 5484.0 567.754822 4849.0 571.287048 6586840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113323 PEPMASS=549.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208487 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O INCHI=InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16?,18-,19+,20-,21+,22-,24+,25?,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=PMTSPAGBAFCORP-WTGLOUSHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113323 SCANS=10889 50.09277 2680.0 57.03389 14125.0 59.049599 28322.0 71.049454 51574.0 77.059937 20217.0 82.930138 3139.0 83.049171 12281.0 85.028633 224101.0 85.065002 26914.0 87.044319 26551.0 87.718384 3037.0 92.378616 2762.0 93.069893 5777.0 95.085693 3711.0 99.044098 26831.0 105.06929 3807.0 107.08548 3734.0 109.064781 4380.0 111.044067 10032.0 116.012978 3062.0 117.054543 5194.0 117.070007 6321.0 118.660103 3529.0 119.085373 3972.0 121.100601 4459.0 125.059669 12889.0 129.054077 19342.0 131.085342 5347.0 133.100494 3844.0 133.953415 2874.0 136.2173 3142.0 143.07048 6613.0 143.084778 2929.0 145.100937 10609.0 147.117004 5738.0 153.054626 32559.0 155.070007 19663.0 157.100922 10785.0 159.116333 5968.0 171.116028 3829.0 183.115631 5626.0 185.132401 6488.0 187.148041 5712.0 193.992767 2759.0 199.147324 18681.0 209.132217 4794.0 237.162979 3242.0 251.365387 3028.0 265.196228 3712.0 269.152893 6063.0 275.17926 3064.0 279.209564 4928.0 283.168304 11845.0 307.204773 30572.0 317.190033 12287.0 325.176361 4823.0 325.215393 72539.0 335.199615 87552.0 343.224945 6566.0 353.210358 323015.0 371.220947 329983.0 389.231842 125513.0 549.304932 30571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113324 PEPMASS=583.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208487 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O INCHI=InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16?,18-,19+,20-,21+,22-,24+,25?,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=PMTSPAGBAFCORP-WTGLOUSHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113324 SCANS=10890 50.313419 3544.0 70.928047 3187.0 74.935913 2775.0 92.385269 2876.0 93.252327 2763.0 96.87899 3199.0 149.836426 2696.0 154.745972 2833.0 157.982132 3379.0 170.919067 2617.0 174.955688 18331.0 242.943726 11259.0 310.931671 6643.0 378.917755 5894.0 583.268005 238811.0 591.328125 2944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113325 PEPMASS=299.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(1H-1,2,3,4-tetraazol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methylene]-3-methy l-1,2-diazolin-5-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)ccc1O INCHI=InChI=1S/C13H12N6O3/c1-7-9(5-8-3-4-10(20)11(6-8)22-2)12(21)19(16-7)13-14-17-18-15-13/h3-6,20H,1-2H3,(H,14,15,17,18)/b9-5+ INCHIAUX=AGHDDYJNUGRNGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113325 SCANS=10891 57.211029 2426.0 89.262688 2558.0 92.423233 3524.0 103.469856 2701.0 132.469818 2378.0 136.273453 3028.0 158.037476 177068.0 159.045364 49640.0 163.041168 2800.0 173.060974 291145.0 175.039703 4017.0 191.034607 4837.0 199.052216 4648.0 215.046387 20307.0 216.054001 37450.0 228.053955 4108.0 229.06221 78526.0 230.069794 241583.0 231.077621 71771.0 241.049866 27240.0 243.078293 12239.0 256.072968 119566.0 284.065948 10643.0 299.089905 1403875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113326 PEPMASS=301.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1H-1,2,3,4-tetraazol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methylene]-3-methy l-1,2-diazolin-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)ccc1O INCHI=InChI=1S/C13H12N6O3/c1-7-9(5-8-3-4-10(20)11(6-8)22-2)12(21)19(16-7)13-14-17-18-15-13/h3-6,20H,1-2H3,(H,14,15,17,18)/b9-5+ INCHIAUX=AGHDDYJNUGRNGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113326 SCANS=10892 53.082661 2577.0 73.97731 2807.0 82.42466 2716.0 98.690063 2306.0 115.054283 102442.0 132.057343 4350.0 134.192184 2741.0 143.049286 102011.0 149.059647 4788.0 152.056732 2577.0 158.026443 3199.0 160.052078 48634.0 171.044235 41924.0 175.075424 2562001.0 231.076767 27255.0 273.098053 316447.0 301.066498 4558.0 301.103851 81174.0 301.139343 6880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113327 PEPMASS=323.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1H-1,2,3,4-tetraazol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methylene]-3-methy l-1,2-diazolin-5-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)ccc1O INCHI=InChI=1S/C13H12N6O3/c1-7-9(5-8-3-4-10(20)11(6-8)22-2)12(21)19(16-7)13-14-17-18-15-13/h3-6,20H,1-2H3,(H,14,15,17,18)/b9-5+ INCHIAUX=AGHDDYJNUGRNGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113327 SCANS=10893 56.73687 2283.0 59.006531 2418.0 104.321213 2609.0 175.074402 2710.0 192.200577 2317.0 197.057083 13654.0 239.078781 12419.0 253.059189 4534.0 254.065994 603266.0 272.075836 3773.0 280.069885 9988.0 282.483154 2541.0 295.084442 12845.0 323.085968 668639.0 329.711426 3130.0 341.093811 2852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113328 PEPMASS=897.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208308 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2 INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42?,43+,44?,45+,47+,48+/m0/s1 INCHIAUX=AZSNMRSAGSSBNP-KFHXLPTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113328 SCANS=10894 65.083817 5388.0 67.015793 6851.0 67.054459 8434.0 69.033852 28930.0 69.070091 14051.0 73.064949 23231.0 79.054451 7460.0 80.023857 6667.0 81.070023 31438.0 83.085617 6522.0 86.410851 5397.0 87.04422 7180.0 93.06987 23713.0 95.010391 22003.0 95.049156 31630.0 95.085564 38919.0 97.064583 7183.0 104.292084 7666.0 107.085533 27667.0 109.025917 37569.0 109.062286 63444.0 109.101097 13095.0 113.059578 58743.0 118.66011 6758.0 121.062653 9992.0 121.101097 44334.0 123.040741 6347.0 124.306976 6189.0 125.020409 23179.0 125.056908 7030.0 127.075417 8374.0 130.039444 7116.0 132.055176 7337.0 135.041504 62572.0 135.116745 31862.0 137.057236 13939.0 139.072754 337617.0 145.086151 31098.0 147.041748 13119.0 149.133041 6557.0 151.036346 64440.0 151.072769 207131.0 153.052048 373230.0 153.127914 7800.0 159.078369 7221.0 167.06778 150843.0 169.047729 9224.0 173.057312 12112.0 177.163544 28816.0 179.068069 6807.0 183.062546 591250.0 185.078598 75028.0 186.050919 5726.0 193.119598 166889.0 201.073456 12823.0 211.072723 36016.0 212.081726 9708.0 225.109528 58886.0 231.098404 59776.0 239.088913 24010.0 240.11174 426351.0 241.119492 38802.0 245.152023 11456.0 251.125031 52151.0 253.105286 8058.0 257.115356 20103.0 273.148712 8714.0 281.136108 45947.0 285.108154 52762.0 287.126282 24510.0 295.152557 5958.0 297.130035 26599.0 303.120453 63319.0 305.171814 114697.0 307.165955 8492.0 309.147552 8557.0 311.14682 134841.0 311.197723 33285.0 313.214203 13452.0 319.154175 25827.0 327.142273 50872.0 329.158966 62152.0 329.207642 624215.0 331.223969 8627.0 335.162262 78550.0 337.178558 11252.0 353.17215 126451.0 359.197754 31263.0 361.213715 20530.0 367.187195 9214.0 375.176117 13105.0 377.207977 96927.0 385.199493 80937.0 395.203735 67047.0 413.208862 9505.0 425.214569 8832.0 431.211792 53334.0 433.234558 9002.0 439.2099 11084.0 449.249725 129294.0 455.245605 24731.0 457.183075 11559.0 457.255371 322116.0 463.229462 10253.0 475.303345 21998.0 479.238861 41843.0 481.291779 27435.0 497.250732 105306.0 503.27533 25690.0 511.318024 7804.0 516.942932 6138.0 521.286865 68791.0 529.327759 33356.0 547.3396 75552.0 575.286011 12886.0 591.328186 30748.0 593.31073 25044.0 609.338745 91545.0 641.332764 49239.0 665.36676 12411.0 673.410034 13506.0 691.417358 54144.0 737.383179 9287.0 753.417664 243612.0 835.494446 66475.0 890.587158 10209.0 897.496094 18311878.0 904.494019 12095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113329 PEPMASS=919.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208308 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2 INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42?,43+,44?,45+,47+,48+/m0/s1 INCHIAUX=AZSNMRSAGSSBNP-KFHXLPTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113329 SCANS=10895 74.292412 4497.0 84.021492 15816.0 85.029381 18734.0 92.389511 5945.0 120.797989 3864.0 132.172012 4266.0 157.988205 4099.0 176.20282 3390.0 185.155899 6490.0 229.107971 82777.0 273.373749 3888.0 281.96109 4233.0 531.31073 20195.0 575.273193 15859.0 761.441589 28715.0 837.482788 71700.0 855.496704 37819.0 873.504089 98648.0 911.384521 4243.0 919.504395 5849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113330 PEPMASS=873.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208308 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2 INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42?,43+,44?,45+,47+,48+/m0/s1 INCHIAUX=AZSNMRSAGSSBNP-KFHXLPTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113330 SCANS=10896 61.052971 3853.0 67.018669 6403.0 69.034286 15311.0 77.239853 4235.0 81.03447 6360.0 83.050087 21004.0 84.021553 48975.0 85.029404 61596.0 92.390579 4598.0 97.028938 4469.0 109.029312 30582.0 111.045052 6873.0 112.34359 4008.0 113.097488 4394.0 115.711143 3534.0 116.260597 4008.0 118.66761 5309.0 136.228851 3739.0 137.153702 3431.0 149.899139 3643.0 153.056061 6289.0 168.004227 3837.0 185.154709 29221.0 203.829575 3883.0 229.108063 223138.0 394.712677 3881.0 531.311829 67681.0 567.333191 50695.0 575.262573 25713.0 626.134766 4375.0 761.430298 50560.0 763.466187 7421.0 829.507446 6680.0 837.481689 122332.0 855.489929 114443.0 873.501831 142928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113331 PEPMASS=352.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)15-10-18(25)23(16-8-3-2-7-14(15)16)11-17(24)22-13-6-4-5-12(20)9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=ZYWNXZKEEMTJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113331 SCANS=10897 55.691399 2917.0 58.029331 5045.0 59.01334 15798.0 59.224461 2646.0 69.813026 3199.0 72.044678 2874.0 73.990448 3656.0 79.295647 3162.0 79.301376 3270.0 84.588081 3099.0 92.050423 6982.0 102.257233 2657.0 110.041122 218246.0 115.055519 12875.0 116.050751 48950.0 118.896851 3533.0 128.040527 5292.0 128.050583 109149.0 129.979996 3100.0 130.066193 193090.0 130.794785 3402.0 131.038071 3528.0 132.04567 56375.0 135.418961 3266.0 142.030365 3367.0 142.066177 30117.0 143.061584 7743.0 144.045547 211504.0 152.052429 6294.0 156.046631 7806.0 156.069443 85563.0 158.026489 4581.0 158.048416 228257.0 158.061447 238198.0 160.040482 317239.0 161.896027 3052.0 167.061127 3539.0 169.077209 68241.0 171.092941 652355.0 172.040558 20413.0 172.077286 11926.0 173.072128 384573.0 174.055313 3736.0 176.071838 108966.0 183.057205 7079.0 184.040466 198820.0 185.072113 388357.0 186.056625 4019.0 187.087662 95948.0 197.071701 16100.0 201.067108 534477.0 202.051086 157920.0 203.080978 4394.0 215.082748 153995.0 217.061935 252530.0 228.029266 6110.0 241.061966 302315.0 247.072556 14017.0 259.072815 16518.0 265.508331 3547.0 280.566528 3971.0 284.72818 3383.0 294.105164 3380.0 295.088867 998575.0 339.079132 6218.0 352.110504 3948515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113332 PEPMASS=398.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)15-10-18(25)23(16-8-3-2-7-14(15)16)11-17(24)22-13-6-4-5-12(20)9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=ZYWNXZKEEMTJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113332 SCANS=10898 59.013309 5229.0 82.440163 3860.0 92.426323 2949.0 99.586121 2701.0 104.33728 3340.0 110.041298 64151.0 114.937721 2799.0 115.055832 2976.0 116.050613 11270.0 118.714211 3287.0 128.050781 12735.0 130.066147 32612.0 132.045532 28491.0 142.067184 2703.0 144.0457 50335.0 156.069458 10967.0 158.048508 35586.0 158.061478 47786.0 160.040726 51794.0 167.061188 2735.0 169.077942 13213.0 171.092926 232513.0 173.072189 66441.0 176.071396 27766.0 183.056641 3183.0 184.040497 64530.0 185.072144 98239.0 187.087753 34045.0 201.067139 99850.0 202.050812 30170.0 203.08197 3800.0 212.580261 3974.0 215.08284 56789.0 217.062378 35419.0 229.445648 2629.0 241.061859 69350.0 295.088776 163362.0 352.110504 2249744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113333 PEPMASS=354.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)15-10-18(25)23(16-8-3-2-7-14(15)16)11-17(24)22-13-6-4-5-12(20)9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=ZYWNXZKEEMTJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113333 SCANS=10899 60.291531 2642.0 64.521721 2685.0 104.302116 3869.0 111.891411 2541.0 118.672401 3041.0 130.06485 22527.0 146.059952 22182.0 158.060165 41215.0 187.086273 5579.0 203.08168 48332.0 215.081451 492270.0 243.076324 1484040.0 256.108337 14544.0 270.481628 2505.0 301.584686 2614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113334 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)15-10-18(25)23(16-8-3-2-7-14(15)16)11-17(24)22-13-6-4-5-12(20)9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=ZYWNXZKEEMTJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113334 SCANS=10900 50.521412 2088.0 55.226002 2370.0 59.639141 2606.0 66.756653 2730.0 67.560562 2597.0 82.412971 2452.0 114.037727 2434.0 115.025223 2436.0 215.081055 2697.0 243.075089 2654.0 325.702301 5357.0 358.095917 3550.0 376.106567 1468681.0 394.118774 3114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113335 PEPMASS=456.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ac etamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H18ClN5O3S/c1-12-3-6-14(7-4-12)27-19-18(20(29)24-11-23-19)26-21(27)31-10-17(28)25-15-9-13(22)5-8-16(15)30-2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=DTGXGLVQNXYEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113335 SCANS=10901 66.727623 2924.0 88.427834 2682.0 127.814873 3328.0 142.098892 2721.0 208.391006 14669.0 212.081802 49110.0 213.088898 14851.0 216.058823 3482.0 230.037796 27595.0 238.084549 4008.0 244.053558 327951.0 257.048553 85265.0 262.063904 16006.0 271.06427 930511.0 274.475464 3527.0 299.059235 3320625.0 426.680603 3399.0 438.079254 3197.0 456.088593 394307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113336 PEPMASS=454.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ac etamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H18ClN5O3S/c1-12-3-6-14(7-4-12)27-19-18(20(29)24-11-23-19)26-21(27)31-10-17(28)25-15-9-13(22)5-8-16(15)30-2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=DTGXGLVQNXYEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113336 SCANS=10902 57.97509 13362.0 65.014076 16504.0 65.998306 20138.0 72.029671 2803.0 73.961113 4201.0 92.025383 27839.0 104.296791 3794.0 112.985237 4139.0 142.006317 25772.0 149.236359 2914.0 155.061493 223806.0 167.984848 3414.0 176.988113 3527.0 185.408035 3131.0 192.012451 4820.0 195.008881 29570.0 197.059219 5540.0 198.066742 3383.0 208.636963 3502.0 208.656128 8813.0 212.96582 19034.0 225.078247 514224.0 227.989304 123236.0 241.072906 5430.0 255.035416 15766.0 256.04248 320814.0 257.050323 96954.0 269.05072 15619.0 271.065918 532725.0 297.045258 22034.0 327.540985 2788.0 338.223602 3108.0 362.710297 3025.0 365.06778 73727.0 380.092072 587725.0 410.086761 3357.0 454.074951 929174.0 467.376892 3483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113337 PEPMASS=478.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ac etamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H18ClN5O3S/c1-12-3-6-14(7-4-12)27-19-18(20(29)24-11-23-19)26-21(27)31-10-17(28)25-15-9-13(22)5-8-16(15)30-2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=DTGXGLVQNXYEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113337 SCANS=10903 74.115791 2669.0 77.838432 2839.0 78.218422 2931.0 102.021973 2830.0 104.268417 5197.0 171.027466 20599.0 231.826141 3330.0 249.0746 16200.0 279.03006 44349.0 280.038391 46550.0 293.046783 13610.0 294.054138 51983.0 321.040375 25512.0 342.872528 3064.0 437.560913 3125.0 452.868866 2798.0 463.04776 5635.0 477.560486 14160.0 478.070312 2620346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113338 PEPMASS=647.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(3-{4-[(3,4-dimethoxyphenyl)carbonylamino]-2-methox yphenoxy}propoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(OCCCOc3ccc(N=C(O)c4ccc(OC)c(OC)c4)cc3OC)c(OC)c2)cc1OC INCHI=InChI=1S/C35H38N2O10/c1-40-26-12-8-22(18-30(26)42-3)34(38)36-24-10-14-28(32(20-24)44-5)46-16-7-17-47-29-15-11-25(21-33(29)45-6)37-35(39)23-9-13-27(41-2)31(19-23)43-4/h8-15,18-21H,7,16-17H2,1-6H3,(H,36,38)(H,37,39) INCHIAUX=NFIHKFSODJJLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113338 SCANS=10904 51.02359 7822.0 52.144249 4523.0 53.039139 10058.0 65.039017 11669.0 66.046707 28421.0 68.997414 22210.0 69.033821 8575.0 77.039108 21279.0 79.018417 22974.0 79.054489 102613.0 81.033333 5366.0 81.069878 24591.0 82.04155 10427.0 92.025879 7139.0 94.041451 56794.0 95.048897 11497.0 98.03614 27193.0 104.323357 3869.0 104.324867 3810.0 105.033333 8535.0 107.013123 6560.0 107.049362 10938.0 109.028526 52660.0 109.064774 70278.0 111.007401 21783.0 119.905037 5167.0 121.028999 19557.0 122.036072 111728.0 124.051758 31787.0 126.031227 78604.0 137.059418 7181.0 139.075287 30964.0 141.054443 26348.0 149.060043 18669.0 150.030685 8870.0 154.025833 6693.0 155.070251 162996.0 164.070572 31370.0 164.508728 7398.0 165.054642 18402078.0 166.061569 38277.0 178.0495 10453.0 178.086609 18773.0 206.081848 19952.0 286.106842 83330.0 296.129578 32263.0 297.13681 25461.0 326.137329 10176.0 344.148682 158101.0 345.154114 25202.0 465.202026 391978.0 509.190796 62117.0 629.248596 912133.0 632.235718 26388.0 647.259155 7371273.0 673.511475 7175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113339 PEPMASS=691.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(3-{4-[(3,4-dimethoxyphenyl)carbonylamino]-2-methox yphenoxy}propoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(OCCCOc3ccc(N=C(O)c4ccc(OC)c(OC)c4)cc3OC)c(OC)c2)cc1OC INCHI=InChI=1S/C35H38N2O10/c1-40-26-12-8-22(18-30(26)42-3)34(38)36-24-10-14-28(32(20-24)44-5)46-16-7-17-47-29-15-11-25(21-33(29)45-6)37-35(39)23-9-13-27(41-2)31(19-23)43-4/h8-15,18-21H,7,16-17H2,1-6H3,(H,36,38)(H,37,39) INCHIAUX=NFIHKFSODJJLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113339 SCANS=10905 56.325481 3281.0 60.64801 3040.0 61.73349 2792.0 69.88559 2775.0 75.79393 2979.0 76.865128 3033.0 82.426857 2962.0 82.433777 3557.0 92.416443 4424.0 104.328407 5559.0 109.848747 3424.0 118.700111 3320.0 127.038078 3511.0 179.788803 3667.0 286.072266 522447.0 287.080292 14880.0 301.095673 196569.0 302.103485 21846.0 349.162048 3457.0 351.007874 3209.0 645.246216 878671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113340 PEPMASS=669.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(3-{4-[(3,4-dimethoxyphenyl)carbonylamino]-2-methox yphenoxy}propoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(OCCCOc3ccc(N=C(O)c4ccc(OC)c(OC)c4)cc3OC)c(OC)c2)cc1OC INCHI=InChI=1S/C35H38N2O10/c1-40-26-12-8-22(18-30(26)42-3)34(38)36-24-10-14-28(32(20-24)44-5)46-16-7-17-47-29-15-11-25(21-33(29)45-6)37-35(39)23-9-13-27(41-2)31(19-23)43-4/h8-15,18-21H,7,16-17H2,1-6H3,(H,36,38)(H,37,39) INCHIAUX=NFIHKFSODJJLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113340 SCANS=10906 51.775261 3919.0 68.667908 3754.0 73.985313 4174.0 104.330757 4588.0 107.9897 4685.0 150.945755 4386.0 158.042145 3786.0 160.037003 6781.0 165.054657 10466.0 171.172806 4121.0 191.439041 4809.0 205.848114 4281.0 296.09079 7048.0 306.109558 4737.0 308.125885 19054.0 310.068298 142666.0 310.104767 7637.0 311.075439 6437.0 322.104706 20056.0 324.086456 31040.0 325.091858 235829.0 326.100037 7837.0 336.120148 96459.0 338.097412 14572.0 339.107727 17780.0 341.087036 23081.0 352.114929 53536.0 355.102844 5961.0 366.131927 30254.0 369.11322 5539.0 473.168549 20930.0 489.163025 42529.0 504.189331 7146.0 607.2052 9262.0 625.208923 6769.0 637.213928 7447.0 639.221741 21014.0 653.213196 39586.0 654.22052 54424.0 669.241821 14323619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113341 PEPMASS=645.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(3-{4-[(3,4-dimethoxyphenyl)carbonylamino]-2-methox yphenoxy}propoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(OCCCOc3ccc(N=C(O)c4ccc(OC)c(OC)c4)cc3OC)c(OC)c2)cc1OC INCHI=InChI=1S/C35H38N2O10/c1-40-26-12-8-22(18-30(26)42-3)34(38)36-24-10-14-28(32(20-24)44-5)46-16-7-17-47-29-15-11-25(21-33(29)45-6)37-35(39)23-9-13-27(41-2)31(19-23)43-4/h8-15,18-21H,7,16-17H2,1-6H3,(H,36,38)(H,37,39) INCHIAUX=NFIHKFSODJJLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113341 SCANS=10907 52.660118 3444.0 62.565109 3194.0 64.557907 3309.0 78.453011 3726.0 82.498482 4407.0 122.025063 6665.0 123.00885 13082.0 164.036514 4314.0 166.470703 3723.0 174.956253 15589.0 199.611542 3989.0 228.030334 4806.0 243.05365 17521.0 256.026062 8759.0 258.077393 20653.0 271.048798 44477.0 272.05777 7787.0 282.296356 4470.0 286.072449 2268806.0 287.080292 77105.0 301.095825 1169400.0 302.103577 142500.0 304.913635 18816.0 316.118805 23539.0 328.119751 6508.0 342.134064 16841.0 508.877014 5007.0 630.222046 7594.0 645.246887 2540457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113342 PEPMASS=207.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SINAPIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113342 SCANS=10908 53.03904 4357.0 54.611881 2718.0 56.767059 2496.0 65.039101 4035.0 77.039017 37480.0 82.848343 3083.0 87.905991 3146.0 89.038757 5162.0 91.054459 351882.0 92.367104 3530.0 103.054367 15432.0 104.275703 3537.0 105.033653 36667.0 106.745872 2802.0 115.964081 6028.0 118.041611 17700.0 119.049301 938478.0 129.033875 9864.0 131.049622 6175.0 132.020538 23811.0 133.028809 16431.0 136.052261 13125.0 145.028778 17460.0 146.036331 11070.0 147.044205 1048653.0 149.023666 27058.0 157.040024 66133.0 161.012222 3849.0 163.962311 2993.0 164.046982 50349.0 174.031494 17913.0 174.373123 2876.0 175.039169 2285679.0 176.04689 3430.0 177.018936 6095.0 179.070465 90475.0 183.967758 5096.0 184.764053 2779.0 192.021484 4034.0 192.04184 326159.0 207.065399 1423504.0 211.340164 3493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113343 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SINAPIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113343 SCANS=10909 55.150478 2462.0 55.153221 2419.0 62.018921 3174.0 66.735687 2296.0 77.038803 4217.0 79.021263 4328.0 83.012108 2577.0 86.672371 2331.0 87.961517 2937.0 91.05442 70396.0 95.049583 2674.0 103.054131 3025.0 105.033463 11358.0 119.049263 244868.0 123.043854 3848.0 133.028244 3845.0 137.057999 4456.0 145.244598 2890.0 147.044174 275888.0 149.023041 2807.0 153.054688 2857.0 156.975494 3598.0 157.039825 13729.0 164.047363 14717.0 165.006592 35489.0 166.064911 9986.0 166.994598 4060.0 175.039124 900703.0 177.056107 2430.0 178.976929 4216.0 179.069962 28935.0 181.087479 8950.0 183.017242 3560.0 183.065506 15959.0 183.091309 22556.0 184.96904 26700.0 185.005295 5456.0 192.041779 161854.0 193.049316 2968.0 199.44191 3913.0 201.973495 11691.0 201.994843 13314.0 207.065384 1798386.0 225.008911 3041.0 225.042908 11407.0 225.074219 24414.0 225.110809 17736.0 225.138779 82150.0 225.195633 6149.0 227.041092 12005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113344 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SINAPIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113344 SCANS=10910 51.230061 2356.0 54.171021 2308.0 59.998211 2393.0 65.766968 2241.0 72.778084 2340.0 78.548103 2310.0 92.379066 3426.0 97.323601 2222.0 109.029488 2835.0 109.083672 2359.0 121.029457 8969.0 129.411713 2372.0 135.044968 15799.0 136.211319 2747.0 137.024261 11535.0 149.024475 143635.0 151.039932 3919.0 152.011505 87906.0 163.04039 36517.0 164.048035 223589.0 165.019577 5518.0 167.035217 14735.0 169.050812 40066.0 179.071564 99988.0 180.043808 3611.0 193.014343 128721.0 208.037842 604916.0 223.061356 457789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113345 PEPMASS=507.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=syringetin-3-o-glucoside CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113345 SCANS=10911 51.744709 2887.0 69.091553 2358.0 73.908012 2566.0 78.245987 2407.0 92.291031 2506.0 100.506866 3081.0 104.298286 3436.0 114.878349 2736.0 151.00412 3123.0 191.673981 2590.0 198.368744 3484.0 215.133972 2499.0 242.021896 4489.0 258.016907 6537.0 269.008362 3758.0 270.018127 4069.0 273.010132 4867.0 273.040955 69896.0 286.012604 3659.0 287.056976 14377.0 300.026855 4527.0 301.03595 51030.0 315.012848 4172.0 315.051544 11165.0 316.058105 22712.0 329.031525 36409.0 330.03772 11877.0 344.053864 123973.0 345.062134 37440.0 447.095093 18502.0 449.094818 2845.0 455.964661 3320.0 458.691498 2993.0 507.114868 640669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113346 PEPMASS=531.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=syringetin-3-o-glucoside CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113346 SCANS=10912 50.940849 3067.0 67.71022 2794.0 148.908997 3312.0 180.583191 3132.0 185.041977 103166.0 224.618408 3154.0 227.428619 3212.0 354.038483 3595.0 368.049438 176943.0 369.05719 284750.0 467.449158 3124.0 516.082336 4203.0 531.110352 4581676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113347 PEPMASS=509.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=syringetin-3-o-glucoside CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113347 SCANS=10913 53.038841 4287.0 55.01815 8170.0 57.033779 7314.0 61.028831 28729.0 67.84967 3224.0 69.033974 51339.0 71.049507 3493.0 72.334084 3429.0 73.028748 13077.0 81.033577 25496.0 85.028557 238260.0 87.04393 5922.0 89.910347 2908.0 91.038803 16632.0 92.382011 4060.0 93.18174 2940.0 97.028381 71900.0 99.043961 15827.0 109.028107 20938.0 118.662537 3587.0 123.604439 3539.0 127.038849 55022.0 133.37944 3536.0 137.022644 4502.0 139.038666 52750.0 145.049332 58235.0 153.01825 58087.0 153.05452 93368.0 154.06189 12227.0 163.038101 4436.0 163.480133 2953.0 165.018082 38118.0 181.048752 27942.0 183.028625 5891.0 207.064911 16511.0 226.723175 3764.0 231.065155 6475.0 244.034851 4221.0 258.051422 21234.0 259.06073 24378.0 269.04364 20132.0 283.023041 6845.0 285.039032 5193.0 286.04657 90046.0 287.054443 187087.0 291.085815 68045.0 303.046844 16858.0 314.041504 32542.0 315.049591 91489.0 318.073059 18325.0 319.080963 4177.0 331.044464 45078.0 332.052002 99141.0 345.410706 7557.0 347.07547 5380891.0 348.751587 5315.0 509.12854 70596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113348 PEPMASS=1015.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=syringetin-3-o-glucoside CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113348 SCANS=10914 82.41687 7152.0 92.401001 4702.0 104.308212 5498.0 110.214943 4645.0 118.683067 5522.0 125.89444 5161.0 132.486725 4160.0 139.928864 4240.0 151.483582 5429.0 164.244141 4358.0 182.370865 4233.0 189.307312 4522.0 273.040161 36570.0 273.83844 4321.0 287.05603 7716.0 301.035706 34855.0 316.059296 27826.0 329.03006 34756.0 330.039062 15958.0 344.054138 206800.0 345.062622 40247.0 367.537476 4788.0 387.073547 6287.0 424.355011 5576.0 507.114716 1170297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113349 PEPMASS=423.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-[5-(3,4-dichlorophenyl)(2-furyl)]-2-(2-1,2,3,4-tetrahydroisoquinolylcar bonyl)prop-2-enenitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16Cl2N2O2/c24-20-7-5-16(12-21(20)25)22-8-6-19(29-22)11-18(13-26)23(28)27-10-9-15-3-1-2-4-17(15)14-27/h1-8,11-12H,9-10,14H2/b18-11+ INCHIAUX=HZLGBSNAYIWYER-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113349 SCANS=10915 50.67968 2554.0 52.386879 2652.0 60.438011 3475.0 80.013321 5206.0 82.390244 4266.0 82.944992 3035.0 88.314468 2762.0 90.976463 4067.0 117.069611 6962.0 130.065903 3411.0 132.080627 132934.0 136.199326 3217.0 142.065033 6038.0 160.07518 49316.0 172.955612 35780.0 181.064987 3425.0 184.074951 12823.0 196.310715 3802.0 198.972046 3140.0 206.975479 3331.0 211.086334 243060.0 218.919907 5267.0 223.287994 2981.0 224.986176 14768.0 226.952103 4182.0 227.012817 81646.0 233.986588 104282.0 248.98851 3528.0 255.007645 3748.0 261.982941 30963.0 263.996765 52571.0 264.981506 4144.0 289.976501 1537870.0 291.992462 30725.0 309.020782 3777.0 327.033661 27419.0 341.121033 2970.0 356.057465 4982.0 390.098328 2971.0 395.070435 6318.0 423.065338 1929960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113350 PEPMASS=445.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-[5-(3,4-dichlorophenyl)(2-furyl)]-2-(2-1,2,3,4-tetrahydroisoquinolylcar bonyl)prop-2-enenitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16Cl2N2O2/c24-20-7-5-16(12-21(20)25)22-8-6-19(29-22)11-18(13-26)23(28)27-10-9-15-3-1-2-4-17(15)14-27/h1-8,11-12H,9-10,14H2/b18-11+ INCHIAUX=HZLGBSNAYIWYER-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113350 SCANS=10916 55.155708 2880.0 56.877701 2361.0 60.243141 2343.0 66.737556 3286.0 90.976562 5257.0 92.373039 2908.0 118.644531 3409.0 135.117325 5001.0 195.591614 2715.0 210.12825 9425.0 308.888458 3294.0 400.683441 2475.0 445.047424 1061074.0 445.236176 16868.0 463.053375 2751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113351 PEPMASS=377.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=estradiol benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2O INCHI=InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 INCHIAUX=UYIFTLBWAOGQBI-BZDYCCQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113351 SCANS=10917 50.01569 6866.0 51.02346 13295.0 53.039108 52362.0 67.054611 6560.0 71.049309 3571.0 73.942001 3324.0 77.038544 30999.0 79.054817 3851.0 81.033821 7918.0 81.070213 17355.0 82.385902 4200.0 91.054161 4610.0 92.363777 4660.0 93.070007 19644.0 95.049263 42114.0 95.08548 18856.0 104.270172 5347.0 105.033493 7041890.0 105.312958 3199.0 107.049179 17941.0 107.085587 18072.0 109.10128 32022.0 118.636543 3962.0 121.101089 6526.0 133.064545 16811.0 133.101868 7006.0 135.116806 434698.0 147.080688 3962.0 147.117081 39847.0 150.295212 3527.0 151.039078 7932.0 151.111786 3697.0 159.080276 50690.0 161.060104 5256.0 173.095673 13579.0 209.095978 7460.0 211.07518 67521.0 212.953522 4375.0 225.090744 6826.0 237.090851 49281.0 251.106186 19582.0 253.158615 36913.0 255.173859 112498.0 263.106476 55832.0 277.122223 20951.0 299.163788 143927.0 303.135101 3914.0 341.187103 5551.0 357.210266 3726.0 359.147614 8104.0 359.200043 515424.0 377.210541 3363030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113352 PEPMASS=359.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=estradiol benzoate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2O INCHI=InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 INCHIAUX=UYIFTLBWAOGQBI-BZDYCCQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113352 SCANS=10918 53.039082 38716.0 56.792721 3061.0 57.611 2840.0 67.054657 18878.0 73.943291 3791.0 77.03894 11264.0 79.054367 13395.0 81.033737 4218.0 81.070229 13884.0 82.388359 3760.0 91.45237 3228.0 93.069908 17527.0 95.049248 17096.0 95.08564 118130.0 105.033508 2859754.0 107.085419 11991.0 109.093109 4458.0 109.101143 125271.0 109.109596 4467.0 123.11644 6094.0 128.648926 3397.0 135.116837 225301.0 147.116592 50954.0 149.116486 2857.0 203.069824 4501.0 211.075287 24650.0 225.091324 4756.0 237.09082 347390.0 249.090836 37035.0 251.106476 88735.0 253.158279 18318.0 263.106476 745104.0 265.121948 49220.0 277.121826 62788.0 289.122345 4931.0 303.13855 24572.0 341.19101 6674.0 353.109985 3588.0 359.200226 1711496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113353 PEPMASS=215.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+)-6-Aminopenicillanic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N)C(=O)N2C1C(=O)O INCHI=InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3?,4-,6?/m0/s1 INCHIAUX=NGHVIOIJCVXTGV-ZSGNRXJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113353 SCANS=10919 55.72752 2413.0 63.962158 5399.0 74.12162 2462.0 75.615738 2304.0 82.017159 150837.0 83.024963 56484.0 85.23632 2213.0 87.027344 191625.0 97.040863 35444.0 104.28196 2718.0 117.999733 2493.0 131.017395 442214.0 137.072235 1391666.0 141.030991 29180.0 181.06218 129229.0 210.171463 2434.0 210.190582 3644.0 213.966309 2746.0 214.926941 19739.0 215.012619 79735.0 215.049973 334499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113354 PEPMASS=433.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-6-Aminopenicillanic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N)C(=O)N2C1C(=O)O INCHI=InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3?,4-,6?/m0/s1 INCHIAUX=NGHVIOIJCVXTGV-ZSGNRXJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113354 SCANS=10920 54.199299 2968.0 69.045227 15541.0 74.855392 2859.0 82.38652 4411.0 87.02655 12106.0 98.023773 17454.0 103.434219 2619.0 108.836143 2668.0 113.016922 6328.0 114.037247 183524.0 114.046387 5926.0 115.032768 3429.0 115.050247 77293.0 126.037483 12017.0 128.052414 5073.0 131.027542 5709.0 142.032227 5251.0 142.444748 2831.0 154.032074 27977.0 160.04274 1783658.0 167.080933 3040.0 171.057495 3264.0 172.042282 9925.0 174.057373 3545.0 176.462387 2968.0 179.083755 3153.0 189.069183 75284.0 193.044571 3091.0 200.037628 257416.0 201.069656 4744.0 205.508957 2989.0 211.053619 16149.0 215.050491 3412.0 217.064026 20471.0 241.854248 3023.0 256.075928 33222.0 257.058746 83686.0 274.08551 270903.0 341.316437 2936.0 416.092377 27364.0 427.192474 3597.0 433.120911 626619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113355 PEPMASS=431.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+)-6-Aminopenicillanic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N)C(=O)N2C1C(=O)O INCHI=InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3?,4-,6?/m0/s1 INCHIAUX=NGHVIOIJCVXTGV-ZSGNRXJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113355 SCANS=10921 60.782612 2296.0 79.877411 2757.0 82.017082 4181.0 82.391838 3759.0 82.812286 2779.0 102.0383 15552.0 102.988869 2683.0 111.111366 2643.0 114.038383 11327.0 137.071869 26807.0 158.027756 3126.0 162.031631 5066.0 180.07843 13862.0 181.835159 2463.0 182.553085 2802.0 194.093445 30576.0 200.979324 4496.0 204.078369 14087.0 206.093414 15832.0 217.074112 6414.0 220.09642 27893.0 221.104935 3210.0 232.096313 15628.0 235.12233 3590.0 238.065094 48565.0 238.087662 3707.0 272.071991 4597.0 275.151825 193213.0 282.055573 13080.0 309.140076 13273.0 316.043335 52848.0 316.081665 4419.0 319.141663 31227.0 353.129456 75840.0 363.133942 3978.0 376.631348 3027.0 387.117371 5765.0 397.12027 52640.0 431.106995 637037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113356 PEPMASS=239.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-oxopentadecanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC(=O)CCCC(=O)O INCHI=InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-11-14(16)12-10-13-15(17)18/h2-13H2,1H3,(H,17,18) INCHIAUX=RNMOYYIVANEQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113356 SCANS=10922 53.002399 4440.0 55.054661 44658.0 57.07032 170023.0 67.054604 164991.0 67.058731 5313.0 69.070229 248493.0 71.049477 429906.0 71.085854 136852.0 78.986069 3019.0 79.054329 21387.0 81.070091 273634.0 83.049141 5009.0 83.085716 164338.0 85.065201 35866.0 85.095657 4754.0 85.101318 112475.0 85.107071 5230.0 91.054359 21910.0 93.070007 23927.0 95.085579 386398.0 97.064537 22059.0 97.101158 123680.0 99.044319 4032.0 99.08036 19598.0 99.1166 3338.0 104.285118 3039.0 105.069763 17906.0 107.085281 26321.0 109.065201 4561.0 109.101067 201170.0 111.080139 11990.0 111.11676 51958.0 113.059303 5307.0 118.656357 3274.0 119.085373 47980.0 121.101143 48245.0 123.080116 18149.0 123.116631 102114.0 123.126282 5201.0 125.095932 14486.0 125.132072 6824.0 127.075447 5208.0 133.101181 67629.0 135.116653 15348.0 137.09613 33478.0 137.132294 63789.0 139.111511 29017.0 147.11676 56982.0 149.132797 10831.0 151.111694 25142.0 151.147903 19522.0 152.661102 2575.0 153.127441 10888.0 161.132324 26371.0 163.147797 4080.0 165.127258 14411.0 169.15863 38376.0 175.148178 5105.0 177.16362 15473.0 179.142776 6204.0 179.179413 22947.0 191.345383 2617.0 193.195221 5188.0 203.179245 114918.0 203.199768 5281.0 211.205414 2567452.0 221.189362 43692.0 239.034012 3954.0 239.200027 67643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113357 PEPMASS=255.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-oxopentadecanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC(=O)CCCC(=O)O INCHI=InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-11-14(16)12-10-13-15(17)18/h2-13H2,1H3,(H,17,18) INCHIAUX=RNMOYYIVANEQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113357 SCANS=10923 57.03413 12677.0 59.013432 164756.0 67.197128 2267.0 68.454422 2037.0 71.013603 42814.0 78.959038 2375.0 82.40567 2833.0 92.384506 3269.0 93.244751 2750.0 108.296356 2164.0 115.923782 2238.0 117.362518 3175.0 118.899147 2570.0 147.956741 2421.0 157.986237 2384.0 160.168945 2169.0 183.175385 107126.0 195.175186 5481.0 211.206726 11620.0 212.177109 2988.0 237.186249 11918.0 254.986404 26295.0 255.196625 1008211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113358 PEPMASS=257.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-oxopentadecanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC(=O)CCCC(=O)O INCHI=InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-11-14(16)12-10-13-15(17)18/h2-13H2,1H3,(H,17,18) INCHIAUX=RNMOYYIVANEQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113358 SCANS=10924 50.21957 2463.0 55.054909 14965.0 57.070339 37527.0 57.66716 2350.0 66.743843 3339.0 67.054626 41122.0 69.070251 101995.0 70.582451 2148.0 71.049477 119271.0 71.085922 33261.0 79.054916 2538.0 79.674423 2411.0 81.070129 103645.0 83.049583 4054.0 83.08577 83796.0 83.091583 2910.0 85.06514 17142.0 85.10141 31355.0 91.054329 5177.0 93.07016 5901.0 95.085678 114152.0 97.0653 10774.0 97.101242 74630.0 99.043694 2690.0 99.080559 10233.0 104.28804 3283.0 105.069771 10595.0 107.085297 18248.0 109.101059 90442.0 111.080177 3761.0 111.116707 55006.0 114.15554 2459.0 115.07547 5601.0 117.070587 3172.0 119.08519 25922.0 121.101501 35996.0 123.08036 11667.0 123.116707 54122.0 125.095963 15345.0 125.132538 15721.0 127.005203 2811.0 127.075302 5036.0 129.090973 4465.0 133.101089 47201.0 135.116943 17457.0 137.096146 29224.0 137.132446 62360.0 139.111832 27719.0 140.068436 12746.0 141.091812 4574.0 143.107071 3306.0 147.116608 42199.0 149.132401 10281.0 151.111816 39350.0 151.148575 5335.0 153.128036 3405.0 155.106476 5899.0 157.121536 4890.0 161.132126 17467.0 163.148346 5137.0 165.127579 24532.0 169.158737 12436.0 175.148041 12304.0 177.16394 10057.0 179.142868 10375.0 179.179123 29546.0 183.137573 5083.0 193.19487 3001.0 203.157379 4693.0 203.179306 205695.0 211.205536 1367223.0 221.18985 126949.0 236.513107 2645.0 239.200272 710170.0 242.151917 4388.0 257.146515 3998.0 257.177002 44524.0 279.027252 2664.0 299.257355 12827.0 312.29303 2849.0 348.679474 2865.0 387.771332 3177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113359 PEPMASS=301.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-oxopentadecanoic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC(=O)CCCC(=O)O INCHI=InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-11-14(16)12-10-13-15(17)18/h2-13H2,1H3,(H,17,18) INCHIAUX=RNMOYYIVANEQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113359 SCANS=10925 59.013592 12230.0 92.387016 3249.0 104.29731 3159.0 128.617508 2307.0 132.388885 2574.0 146.767624 2343.0 148.014847 2162.0 164.927017 9244.0 183.176498 3515.0 255.196686 98392.0 280.984222 12963.0 300.991089 43316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113360 PEPMASS=385.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dehydrocholic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C INCHI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 INCHIAUX=OHXPGWPVLFPUSM-KLRNGDHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113360 SCANS=10926 50.671711 3545.0 55.054611 6280.0 67.054512 14430.0 69.070183 7232.0 79.054176 18914.0 81.070038 42174.0 83.049187 18696.0 83.085777 7121.0 85.064781 20196.0 87.392067 3346.0 91.054131 12872.0 93.069946 82779.0 95.085533 53835.0 97.064636 16843.0 99.044029 55670.0 101.059196 4536.0 105.069633 44162.0 107.085243 63952.0 109.064751 37876.0 109.101151 32640.0 111.080276 19224.0 117.069344 5350.0 119.085327 56577.0 121.064751 28134.0 121.101463 30488.0 123.080139 24127.0 125.095337 7059.0 131.085556 59353.0 133.10083 32780.0 135.079819 20033.0 135.116333 6602.0 137.095367 15792.0 141.069504 3763.0 143.085129 28763.0 145.100906 86002.0 147.080078 14172.0 147.104004 5016.0 147.116669 110773.0 149.0961 46910.0 155.084763 27618.0 157.100937 65557.0 159.080139 13424.0 159.116577 169220.0 161.095932 36075.0 161.131912 26251.0 163.111343 8480.0 167.08519 3534.0 169.100677 46524.0 171.07962 7471.0 171.116653 50712.0 173.096039 46555.0 173.131805 15946.0 175.074112 3935.0 175.111572 25964.0 177.127655 3817.0 179.105667 17042.0 181.101212 15711.0 182.108566 8037.0 183.116638 66330.0 185.095123 16230.0 185.132309 95313.0 187.111343 21043.0 187.147751 14901.0 189.126617 14509.0 191.106232 24188.0 193.10141 7987.0 193.121704 13123.0 195.116592 156841.0 195.136734 6082.0 197.132278 302164.0 199.11203 19493.0 199.147415 37358.0 201.127762 6758.0 201.163437 7837.0 203.10585 6327.0 205.121796 8065.0 207.117188 40401.0 208.123184 4595.0 209.131973 83804.0 211.111679 16066.0 211.147873 163206.0 213.126755 63291.0 213.163055 14262.0 215.143036 39737.0 217.121338 8012.0 219.115875 7973.0 219.138275 6532.0 221.132629 67887.0 223.111526 48144.0 223.147354 41723.0 225.127213 95661.0 225.164642 6869.0 227.143021 46574.0 229.158447 27755.0 231.137695 16862.0 233.132111 28638.0 233.15451 3999.0 235.1474 48371.0 237.126251 6451.0 237.163086 15598.0 239.107712 16883.0 239.142487 53228.0 239.173813 4911.0 241.121735 194498.0 241.157074 16388.0 243.112244 6383.0 243.137695 110792.0 245.152832 19598.0 246.138397 4332.0 247.147156 51420.0 248.155273 6177.0 249.131561 6235.0 249.162827 61634.0 251.142319 27492.0 251.178848 50733.0 253.12558 3411.0 253.158859 16020.0 255.138702 24110.0 257.153137 177662.0 259.1315 111922.0 261.164124 41538.0 262.171356 3895.0 263.146729 9004.0 263.178314 80855.0 265.159637 24139.0 267.137054 39509.0 267.171997 7018.0 269.154846 6732.0 269.187286 6930.0 271.169891 7684.0 273.163788 53231.0 274.172272 4088.0 275.143158 5969.0 275.178314 13613.0 277.15976 11377.0 277.191864 9433.0 279.174377 32501.0 281.153809 7832.0 281.190704 8224.0 283.169586 8273.0 287.178864 5027.0 288.186157 6858.0 289.157837 14721.0 289.194824 27598.0 291.173859 133735.0 293.15213 15435.0 293.189514 18499.0 293.222473 8636.0 295.167877 30268.0 295.205688 18052.0 297.184174 57170.0 303.209991 246560.0 305.188416 17231.0 305.225586 6200.0 307.167603 26224.0 307.205231 53604.0 309.18399 97835.0 311.162018 6366.0 311.200226 4919.0 313.194122 16843.0 321.22049 718540.0 323.200623 25833.0 323.237305 5151.0 325.216339 36122.0 327.195007 36055.0 331.204895 183552.0 339.231232 1013773.0 349.215454 1126055.0 357.241425 6711.0 367.226044 2548217.0 385.23645 2705961.0 403.247711 22039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113361 PEPMASS=403.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dehydrocholic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C INCHI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 INCHIAUX=OHXPGWPVLFPUSM-KLRNGDHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113361 SCANS=10927 52.116268 2534.0 59.657612 2835.0 66.245392 3021.0 67.055038 4854.0 81.070572 6362.0 85.065567 4423.0 93.069817 22239.0 95.086411 16073.0 99.043877 21144.0 105.070343 6571.0 107.085472 21491.0 109.065338 5971.0 109.10186 5960.0 113.868828 2743.0 119.085999 5953.0 121.065239 5197.0 121.101967 4599.0 123.081123 3893.0 131.085999 14812.0 133.101761 3883.0 139.038803 37039.0 143.086044 6224.0 145.1017 27533.0 147.116653 33801.0 149.096405 6570.0 157.102203 14849.0 159.116714 41991.0 161.096207 11060.0 167.067444 2861.0 169.101425 6138.0 171.117462 13816.0 173.095398 4585.0 173.132828 3490.0 175.111984 6072.0 179.106766 3284.0 181.049454 39181.0 183.117584 14031.0 185.133148 15042.0 187.112823 4234.0 191.106827 3760.0 195.116806 30598.0 197.13237 75387.0 197.151108 3023.0 199.148651 13573.0 205.641586 3161.0 207.117859 6769.0 209.132462 21796.0 211.147873 47102.0 213.127777 15545.0 214.349167 4136.0 215.1436 11406.0 221.132172 14064.0 223.111725 6340.0 223.148926 6792.0 225.127716 27265.0 227.143387 18125.0 229.159058 4373.0 231.138794 3787.0 235.149094 11369.0 237.127869 3906.0 239.142593 14030.0 241.122879 40487.0 241.159286 4846.0 243.13826 20805.0 245.154465 14879.0 247.149368 11337.0 249.164749 14715.0 251.146103 3220.0 251.179352 15090.0 255.138657 5102.0 257.15387 40558.0 259.133911 18919.0 261.164154 11462.0 263.177948 21106.0 265.160156 5102.0 267.173706 4374.0 273.1633 5995.0 274.172119 3555.0 279.176117 4773.0 288.189728 3577.0 289.161163 3209.0 291.174927 30845.0 293.154449 3144.0 293.188385 3648.0 293.225128 3000.0 295.1698 4880.0 297.185608 12226.0 303.209839 52590.0 307.169098 4833.0 307.205505 13269.0 309.184631 19067.0 321.220764 186965.0 323.200653 5182.0 325.216614 5637.0 327.195587 6703.0 331.204224 44267.0 339.231384 365797.0 349.215729 301898.0 367.226288 717514.0 373.544281 3166.0 385.236694 996549.0 403.247223 180941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113362 PEPMASS=401.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dehydrocholic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C INCHI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 INCHIAUX=OHXPGWPVLFPUSM-KLRNGDHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113362 SCANS=10928 60.534401 2628.0 67.197433 2629.0 69.034286 27389.0 71.050041 12932.0 83.613258 2550.0 92.377136 3215.0 104.281898 3215.0 107.049873 3155.0 109.065979 47737.0 110.554558 2930.0 111.045326 4300.0 112.985458 3517.0 118.652519 3188.0 121.066292 3951.0 123.958931 2882.0 137.633865 3495.0 147.081696 18228.0 205.160278 6312.0 215.144211 95389.0 215.240875 3281.0 223.134003 3466.0 231.139191 12461.0 241.124008 13922.0 249.14949 233715.0 259.134827 5440.0 269.191254 40330.0 271.170685 35000.0 273.151123 3645.0 277.180908 19211.0 285.187408 3423.0 287.201996 46181.0 289.180786 15228.0 291.160309 105182.0 291.196198 5477.0 297.153748 3424.0 313.181091 87288.0 331.19165 340766.0 343.192047 11937.0 383.222198 46430.0 401.233673 3151085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113363 PEPMASS=447.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dehydrocholic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C INCHI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 INCHIAUX=OHXPGWPVLFPUSM-KLRNGDHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113363 SCANS=10929 92.376259 2972.0 130.020905 2204.0 146.961334 5874.0 174.159744 2781.0 174.956238 114560.0 207.414383 7017.0 207.437912 12161.0 242.943604 96358.0 249.149399 11201.0 291.159912 12816.0 310.931335 46038.0 313.182953 4590.0 331.191223 49039.0 378.918396 11311.0 383.22699 3434.0 401.233551 725246.0 447.237793 5942.0 772.700745 3688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113364 PEPMASS=609.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))(4-methylthiophenyl)me thyl]-1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C38H28N2O4S/c1-45-26-21-19-24(20-22-26)31(32-36(42)29-17-10-16-27(34(29)39-37(32)43)23-11-4-2-5-12-23)33-35(41)28-15-8-9-18-30(28)40(38(33)44)25-13-6-3-7-14-25/h2-22,31,41H,1H3,(H2,39,42,43) INCHIAUX=FFMUDKAAAYNVQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113364 SCANS=10930 52.569069 3564.0 56.75045 3593.0 64.977524 14279.0 92.38842 4382.0 96.948807 3558.0 120.939003 3658.0 158.599365 4016.0 162.054871 6573.0 177.036743 14203.0 196.075562 85913.0 200.951218 16861.0 213.926834 4141.0 215.602646 4011.0 219.067459 4351.0 237.078537 4813.0 237.138916 4816.0 237.440735 4290.0 238.085709 8427618.0 239.038544 7766.0 239.065857 5257.0 247.062607 6082.0 248.072571 4668.0 324.100983 42245.0 325.109009 183541.0 334.069427 5525.0 336.930573 4668.0 344.109314 5777.0 372.104156 613632.0 472.899597 5017.0 485.144714 6606.0 609.182922 1191700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113365 PEPMASS=631.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))(4-methylthiophenyl)me thyl]-1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C38H28N2O4S/c1-45-26-21-19-24(20-22-26)31(32-36(42)29-17-10-16-27(34(29)39-37(32)43)23-11-4-2-5-12-23)33-35(41)28-15-8-9-18-30(28)40(38(33)44)25-13-6-3-7-14-25/h2-22,31,41H,1H3,(H2,39,42,43) INCHIAUX=FFMUDKAAAYNVQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113365 SCANS=10931 61.52438 3060.0 84.460701 3455.0 85.986473 2878.0 92.559967 3665.0 157.983887 3882.0 185.414749 3748.0 260.067627 3309279.0 264.03064 3588.0 278.077087 23933.0 288.047424 3475.0 301.093536 98945.0 356.144531 3434.0 394.086182 362596.0 435.114532 12632.0 631.164612 821879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113366 PEPMASS=607.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))(4-methylthiophenyl)me thyl]-1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C38H28N2O4S/c1-45-26-21-19-24(20-22-26)31(32-36(42)29-17-10-16-27(34(29)39-37(32)43)23-11-4-2-5-12-23)33-35(41)28-15-8-9-18-30(28)40(38(33)44)25-13-6-3-7-14-25/h2-22,31,41H,1H3,(H2,39,42,43) INCHIAUX=FFMUDKAAAYNVQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113366 SCANS=10932 60.552719 3301.0 112.985878 3267.0 236.071899 735975.0 334.837189 3503.0 441.617371 3022.0 606.974365 16585.0 607.172363 5107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113367 PEPMASS=407.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-[(3-nitro-5-phenylthiophenyl)amino]-2H-3,4,5,6-tetrahydropyran-3,4-diol CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cc(NC2CC(O)C(O)CO2)cc(Sc2ccccc2)c1 INCHI=InChI=1S/C17H18N2O5S/c20-15-9-17(24-10-16(15)21)18-11-6-12(19(22)23)8-14(7-11)25-13-4-2-1-3-5-13/h1-8,15-18,20-21H,9-10H2 INCHIAUX=AQFSCHZBYWUHCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113367 SCANS=10933 59.862808 2409.0 82.424271 3287.0 90.622719 2667.0 100.552567 2720.0 103.960548 2509.0 104.315529 3307.0 109.011787 17288.0 118.688904 2946.0 146.024826 23497.0 146.035919 2579.0 176.004303 2529.0 190.020416 3308.0 217.096954 3854.0 240.047974 30056.0 245.03862 14582.0 253.044006 261222.0 266.05127 2783.0 267.057495 4157.0 271.054504 895300.0 308.449249 2900.0 313.065094 221031.0 342.98053 13738.0 361.086304 200356.0 366.984009 2823.0 406.981354 15260.0 407.091064 5194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113368 PEPMASS=361.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-[(3-nitro-5-phenylthiophenyl)amino]-2H-3,4,5,6-tetrahydropyran-3,4-diol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cc(NC2CC(O)C(O)CO2)cc(Sc2ccccc2)c1 INCHI=InChI=1S/C17H18N2O5S/c20-15-9-17(24-10-16(15)21)18-11-6-12(19(22)23)8-14(7-11)25-13-4-2-1-3-5-13/h1-8,15-18,20-21H,9-10H2 INCHIAUX=AQFSCHZBYWUHCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113368 SCANS=10934 51.486961 3560.0 64.313217 2459.0 73.677963 2703.0 73.984016 4022.0 74.284737 2634.0 75.625214 3290.0 77.702179 2467.0 82.439667 2659.0 83.787727 2570.0 93.007317 3476.0 100.696541 2818.0 109.003448 5068.0 109.01162 91677.0 112.985077 2596.0 118.028816 3220.0 136.262375 3173.0 143.025223 3936.0 146.024658 203862.0 161.017868 4838.0 164.017578 11383.0 176.004868 25968.0 177.013397 6311.0 177.996872 45361.0 178.032806 4811.0 186.043198 5724.0 189.012573 11248.0 190.020966 22350.0 192.9888 5635.0 200.004379 4537.0 206.027008 5050.0 236.054306 4155.0 238.057526 14539.0 239.040771 4674.0 239.065247 4364.0 240.048874 145823.0 245.038879 17997.0 249.048492 5321.0 253.044098 891014.0 266.059296 21834.0 267.061218 36554.0 268.043488 4438.0 269.039734 4484.0 271.054718 2137169.0 277.044006 6169.0 282.059265 4398.0 283.066345 3988.0 295.054779 12618.0 302.270599 3160.0 313.065247 802461.0 340.984772 5897.0 360.988617 36409.0 361.085632 33873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113369 PEPMASS=363.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-[(3-nitro-5-phenylthiophenyl)amino]-2H-3,4,5,6-tetrahydropyran-3,4-diol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cc(NC2CC(O)C(O)CO2)cc(Sc2ccccc2)c1 INCHI=InChI=1S/C17H18N2O5S/c20-15-9-17(24-10-16(15)21)18-11-6-12(19(22)23)8-14(7-11)25-13-4-2-1-3-5-13/h1-8,15-18,20-21H,9-10H2 INCHIAUX=AQFSCHZBYWUHCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113369 SCANS=10935 55.89484 2177.0 57.034031 3182.0 61.028999 25293.0 69.033943 35960.0 71.049538 12206.0 73.003273 3348.0 73.028816 27687.0 81.033997 4939.0 84.795837 2164.0 90.976486 4312.0 91.03923 6092.0 92.383102 2805.0 97.762947 2338.0 99.044289 146689.0 104.293343 2436.0 117.054787 160907.0 143.617447 2480.0 178.019592 4138.0 193.003983 2564.0 225.06015 12085.0 226.067795 5972.0 247.053207 20608.0 257.036835 2727.0 259.056427 30295.0 267.05896 4487.0 271.053528 10053.0 273.069153 191251.0 283.05481 4217.0 285.069458 16441.0 297.069916 12097.0 309.068512 10454.0 319.074982 28727.0 327.079773 31653.0 345.090485 167174.0 363.100494 267741.0 363.213959 23422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113370 PEPMASS=217.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(C(=O)O)C2OC(C)(C)OC12 INCHI=InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1 INCHIAUX=BTFKDZSYIKUCGF-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113370 SCANS=10936 50.899078 2263.0 55.018379 160560.0 57.03405 229063.0 60.992661 3345.0 63.45866 2326.0 67.369476 2498.0 68.735046 2438.0 71.008919 3298.0 71.013458 147963.0 83.013618 323342.0 83.835388 2177.0 84.228249 2227.0 85.029388 4815.0 85.782883 2371.0 99.008652 38331.0 115.039993 463428.0 116.928307 9402.0 117.662811 2495.0 133.05072 11687.0 146.961334 3623.0 157.863052 4541.0 158.864059 3121.0 159.030075 33495.0 159.860443 10926.0 199.85112 19588.0 216.854294 32795.0 217.071808 732389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113371 PEPMASS=263.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(C(=O)O)C2OC(C)(C)OC12 INCHI=InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1 INCHIAUX=BTFKDZSYIKUCGF-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113371 SCANS=10937 51.71941 2702.0 56.965271 6094.0 59.04969 46553.0 62.982269 90096.0 82.398376 3269.0 83.012878 9973.0 101.023399 15174.0 111.093193 2287.0 120.530769 3089.0 128.992523 11532.0 134.071335 2565.0 138.970535 3389.0 156.980972 14856.0 157.969788 2855.0 159.064423 17856.0 161.018204 16798.0 167.544662 3807.0 171.941116 3225.0 174.991516 36155.0 187.060471 5603.0 189.012527 3164.0 193.002029 9710.0 197.012482 3109.0 198.007614 4749.0 210.694702 2366.0 215.022614 15582.0 220.647797 3316.0 224.044556 13209.0 231.052689 3228.0 233.049454 12764.0 240.056885 3002.0 244.555878 4769.0 263.050262 2954894.0 266.311951 2744.0 281.060272 4529.0 304.076172 14911.0 343.036652 5279.0 361.043884 10718.0 375.059998 2692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113372 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(C(=O)O)C2OC(C)(C)OC12 INCHI=InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1 INCHIAUX=BTFKDZSYIKUCGF-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113372 SCANS=10938 55.088821 1888.0 66.754547 2082.0 73.301781 2137.0 81.57077 2155.0 88.672058 2223.0 92.929352 2198.0 104.304337 2503.0 175.040314 2970.0 206.860916 3037.0 217.071045 8768.0 242.986633 3687.0 257.797119 2057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113373 PEPMASS=184.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Fluoro-dl-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1F)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=NYCRCTMDYITATC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113373 SCANS=10939 72.9375 21857.0 73.937714 5494.0 82.390862 3691.0 90.948051 4133.0 91.054138 69355.0 101.457764 3973.0 109.045113 18756.0 113.9636 13891.0 114.966118 7138.0 117.057091 5659.0 118.065033 552682.0 121.044327 33741.0 125.039688 179976.0 137.647751 5460.0 138.071289 17779260.0 138.496307 4321.0 141.958267 6500.0 142.960144 14929.0 149.039917 33112.0 156.974609 7648.0 160.97081 6022.0 166.067322 3677.0 167.050156 92141.0 184.076614 1446597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113374 PEPMASS=182.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Fluoro-dl-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1F)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=NYCRCTMDYITATC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113374 SCANS=10940 66.743019 2615.0 67.466263 2001.0 70.065598 1891.0 72.008789 2526.0 75.385696 2207.0 77.869629 1924.0 87.925194 15481.0 92.381447 2440.0 103.920242 4834.0 104.286537 3087.0 106.923637 2528.0 107.05027 20249.0 107.504898 1953.0 116.050636 3095.0 118.066551 3334.0 119.050613 4740.0 121.045723 3478.0 124.580803 1968.0 125.942017 4904.0 134.061249 56245.0 137.986633 3428.0 143.324219 2062.0 157.979202 2117.0 160.040543 18281.0 162.056183 40533.0 165.035873 23201.0 169.907043 2047.0 181.897491 12656.0 182.062866 13079.0 260.093048 2091.0 293.796967 2112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113375 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Genistin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113375 SCANS=10941 50.5644 3291.0 61.99987 3093.0 66.736023 3062.0 70.873703 2906.0 85.02803 3073.0 92.368698 3523.0 97.282066 3042.0 145.882492 3054.0 149.023102 3874.0 153.017914 19573.0 185.377151 3091.0 213.261047 3774.0 215.070114 16557.0 219.146957 3263.0 243.064865 17028.0 271.059662 5178475.0 272.225891 3432.0 340.35022 3205.0 433.112 514184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113376 PEPMASS=477.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Genistin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113376 SCANS=10942 52.280689 2647.0 75.971558 2637.0 84.17717 2631.0 110.997581 3051.0 122.410767 2483.0 208.537811 10919.0 268.037567 484504.0 269.04538 1137872.0 283.062317 3083.0 311.055725 18403.0 341.069489 3957.0 344.741516 2676.0 431.098389 1332627.0 477.105011 52264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113377 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Genistin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113377 SCANS=10943 66.752548 4189.0 132.021408 3002.0 212.048431 3136.0 224.048553 11155.0 226.027039 4125.0 239.034821 15672.0 240.042542 11198.0 253.048569 3883.0 267.031006 33706.0 268.037811 1419239.0 269.045532 862291.0 281.04422 3000.0 283.061157 6669.0 311.056702 29027.0 341.067963 3831.0 390.824493 3675.0 431.098541 2469642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113378 PEPMASS=440.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cc(Cl)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-9-14(22)6-5-13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=MOZIEAFAJGWQGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113378 SCANS=10944 52.874611 3140.0 73.942146 3815.0 90.548012 3386.0 104.270012 3912.0 212.081223 58150.0 213.090225 24721.0 230.038147 45022.0 238.085815 4011.0 244.053467 476312.0 257.048706 117215.0 262.064209 35988.0 271.06424 1367118.0 299.059174 4308813.0 374.999725 3280.0 422.083008 16165.0 440.093292 835870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113379 PEPMASS=438.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cc(Cl)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-9-14(22)6-5-13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=MOZIEAFAJGWQGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113379 SCANS=10945 57.492962 2272.0 57.975101 11287.0 65.014076 12986.0 65.998169 10997.0 67.488998 3048.0 70.628502 2712.0 73.958588 2900.0 92.025063 21943.0 132.309296 2872.0 153.175003 2761.0 155.061188 165350.0 176.017242 36765.0 179.014114 63820.0 187.033524 2912.0 198.066345 5218.0 211.970123 6161.0 211.993958 262267.0 225.07785 469767.0 228.060135 4015.0 236.095734 2808.0 241.07283 29518.0 248.187241 2802.0 255.034592 15781.0 256.042023 186364.0 257.050049 236421.0 269.048584 26509.0 271.065338 49014.0 297.045044 49907.0 364.049591 5300.0 364.096893 87793.0 364.144745 5341.0 438.079468 1095448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113380 PEPMASS=462.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cc(Cl)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-9-14(22)6-5-13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=MOZIEAFAJGWQGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113380 SCANS=10946 60.612499 3610.0 64.623734 3041.0 71.176903 3419.0 112.501801 3408.0 113.343964 3453.0 129.379166 3447.0 152.228073 3060.0 189.985336 2986.0 249.07341 46288.0 279.030579 122264.0 280.03833 145269.0 289.068268 8386.0 321.04068 33703.0 425.639648 4003.0 461.5672 103427.0 462.075165 9013391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113381 PEPMASS=202.946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-bromo-6-methyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1Br INCHI=InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10) INCHIAUX=HEAXNUZNYDEXFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113381 SCANS=10947 50.9627 2415.0 58.75127 2498.0 60.57082 2793.0 62.004559 2810.0 63.89497 2702.0 66.206917 2582.0 67.298798 3085.0 78.913544 4149.0 78.918182 79934.0 149.72757 3141.0 159.18927 3217.0 159.940292 147649.0 202.94606 9230779.0 211.443237 3307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113382 PEPMASS=204.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-6-methyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1Br INCHI=InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10) INCHIAUX=HEAXNUZNYDEXFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113382 SCANS=10948 54.034481 2530.0 64.615051 2262.0 68.184174 2458.0 81.188232 2549.0 88.087257 2487.0 127.09256 2308.0 128.950546 10246.0 131.944397 13319.0 135.945374 2808.0 140.966599 3521.0 146.96109 3723.0 149.023117 12174.0 149.474274 3321.0 149.972107 47287.0 152.475662 4617.0 158.977737 17636.0 161.480209 60460.0 161.954834 138671.0 163.939911 18301.0 170.485703 20155.0 172.987595 3478.0 181.951096 11363.0 185.445053 3352.0 186.95018 39373.0 187.934006 226714.0 188.070938 3983.0 204.960693 2788834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113383 PEPMASS=508.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{2-[(4-nitrophenyl)amino]ethyl}benzo[g]ind ole-3-carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25N3O6/c1-16-23(25(30)34-14-13-33-2)21-15-22(29)19-5-3-4-6-20(19)24(21)27(16)12-11-26-17-7-9-18(10-8-17)28(31)32/h3-10,15,26,29H,11-14H2,1-2H3 INCHIAUX=JFTXWGPHDAYKDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113383 SCANS=10949 73.965561 3808.0 99.927162 2696.0 104.302406 3299.0 137.035568 10967.0 158.929321 2765.0 196.076431 3161.0 208.425446 13047.0 222.056808 23953.0 297.100372 59396.0 298.108398 624661.0 396.794922 2823.0 417.672913 3017.0 462.167114 693420.0 488.018921 2974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113384 PEPMASS=464.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{2-[(4-nitrophenyl)amino]ethyl}benzo[g]ind ole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25N3O6/c1-16-23(25(30)34-14-13-33-2)21-15-22(29)19-5-3-4-6-20(19)24(21)27(16)12-11-26-17-7-9-18(10-8-17)28(31)32/h3-10,15,26,29H,11-14H2,1-2H3 INCHIAUX=JFTXWGPHDAYKDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113384 SCANS=10950 56.809349 2411.0 57.440739 2617.0 59.049511 4193.0 76.309418 3055.0 106.928009 2924.0 118.065033 5002.0 119.072823 36208.0 135.06694 3482.0 151.062607 66751.0 157.982574 2939.0 163.992966 2837.0 165.065796 271757.0 196.076691 5488.0 205.49588 2907.0 209.082779 3358.0 209.583618 3225.0 210.09021 12240.0 210.234268 4364.0 213.967285 2630.0 222.053238 3189.0 223.061539 4488.0 224.070389 878408.0 237.077744 4025.0 238.082169 5761.0 268.096191 6220.0 270.071533 4800.0 313.127106 5022.0 388.128632 2586537.0 406.138794 52521.0 432.155548 28705.0 448.184814 10886.0 464.175781 69699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113385 PEPMASS=486.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{2-[(4-nitrophenyl)amino]ethyl}benzo[g]ind ole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25N3O6/c1-16-23(25(30)34-14-13-33-2)21-15-22(29)19-5-3-4-6-20(19)24(21)27(16)12-11-26-17-7-9-18(10-8-17)28(31)32/h3-10,15,26,29H,11-14H2,1-2H3 INCHIAUX=JFTXWGPHDAYKDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113385 SCANS=10951 58.40971 3209.0 74.810944 2939.0 89.846519 2776.0 136.231995 2763.0 194.96785 3046.0 246.43309 4040.0 437.361298 3040.0 486.163055 4742960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113386 PEPMASS=462.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{2-[(4-nitrophenyl)amino]ethyl}benzo[g]ind ole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25N3O6/c1-16-23(25(30)34-14-13-33-2)21-15-22(29)19-5-3-4-6-20(19)24(21)27(16)12-11-26-17-7-9-18(10-8-17)28(31)32/h3-10,15,26,29H,11-14H2,1-2H3 INCHIAUX=JFTXWGPHDAYKDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113386 SCANS=10952 52.426201 2931.0 52.63839 2853.0 63.759022 2915.0 72.863327 3546.0 92.655243 3870.0 103.310158 3674.0 137.035461 97631.0 163.051285 19923.0 173.202209 3029.0 194.061203 43409.0 195.068481 30824.0 196.076813 85876.0 210.056274 5687.0 221.049393 4167.0 222.05603 293925.0 223.064194 14871.0 238.05127 34967.0 239.057907 36775.0 240.066727 46292.0 266.082001 29479.0 277.844543 3629.0 283.084778 7244.0 296.093719 4547.0 297.100739 541494.0 298.108521 4195353.0 311.11142 5234.0 312.124329 19395.0 324.122467 3779.0 386.116394 29819.0 445.163208 3835.0 462.167419 2878509.0 483.34137 3865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113387 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperidin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113387 SCANS=10953 55.201561 3685.0 65.003059 3663.0 66.750832 3853.0 70.971733 3663.0 71.013283 5465.0 83.013428 7370.0 106.84256 3919.0 107.013542 5040.0 118.671021 4285.0 125.024178 88364.0 134.037231 26192.0 135.045166 5687.0 137.024734 3563.0 144.137314 4024.0 149.024597 6515.0 149.061081 26435.0 151.003601 88860.0 152.679047 4341.0 164.011337 46900.0 173.060394 7701.0 174.031906 50857.0 175.003723 17930.0 175.039764 4542.0 177.020325 5553.0 185.024506 6342.0 196.001129 84898.0 198.03273 4743.0 199.039948 60451.0 200.047729 7828.0 201.019485 44373.0 201.200134 3689.0 202.027908 4209.0 212.318817 4080.0 214.06459 6365.0 215.034576 23969.0 215.07196 15538.0 216.043182 5329.0 217.051529 14707.0 220.00148 4322.0 224.04718 6473.0 227.035522 19182.0 230.059372 5872.0 233.082138 7221.0 239.071365 5927.0 240.042648 19831.0 241.050705 23603.0 242.058472 153562.0 242.085815 7304.0 243.027588 4478.0 257.081329 96798.0 258.05307 55812.0 259.061676 4927.0 268.037445 19209.0 278.437378 4272.0 282.05188 8610.0 283.060822 47874.0 285.040833 6080.0 286.048187 250169.0 292.036285 4438.0 299.057526 16098.0 300.063599 5599.0 301.071747 3945441.0 307.060791 4978.0 310.048035 35847.0 315.088867 5285.0 325.071686 159773.0 328.059723 8419.0 343.082642 56855.0 609.182678 2376534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113388 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hesperidin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113388 SCANS=10954 57.034119 5297.0 69.033859 13156.0 71.049454 104459.0 73.574577 2576.0 76.483757 2795.0 85.028572 121347.0 92.376259 3820.0 104.287216 3832.0 129.05455 54527.0 137.059357 3817.0 147.065308 13954.0 151.075226 5018.0 153.018143 58217.0 171.028778 18267.0 177.054398 75512.0 179.033722 14763.0 189.023819 3093.0 195.028671 62996.0 203.033875 4901.0 209.089661 7288.0 219.028809 25504.0 221.043198 3432.0 245.044464 30558.0 261.038971 5446.0 263.054474 30588.0 281.066162 18516.0 285.077118 4119.0 291.380096 3027.0 303.085663 462066.0 315.086578 7298.0 319.430847 3272.0 327.086029 4711.0 345.095367 61531.0 369.096069 34986.0 395.108734 6006.0 411.105591 11178.0 413.122101 46560.0 429.118042 5230.0 431.132385 57914.0 447.127777 30552.0 449.142883 112104.0 465.138916 83344.0 489.143738 5283.0 557.16394 5722.0 611.194763 17719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113389 PEPMASS=633.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hesperidin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113389 SCANS=10955 66.738571 4038.0 66.964561 3177.0 79.61541 3954.0 82.392616 4014.0 104.277344 4229.0 138.548508 3766.0 145.264069 3745.0 173.176987 3864.0 175.000351 28837.0 185.042603 7337.0 319.041962 4827.0 325.066589 54413.0 327.741669 3588.0 331.099121 182341.0 331.142456 7350.0 337.052399 59330.0 483.110077 61827.0 487.119751 9268.0 633.17804 8377102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113390 PEPMASS=645.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperidin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113390 SCANS=10956 51.969669 2767.0 65.424812 2917.0 66.43029 3137.0 73.962402 3811.0 74.437508 2687.0 74.602097 2940.0 82.410912 3431.0 92.393478 2919.0 125.023827 3772.0 151.003693 4307.0 159.124084 2703.0 242.059113 5752.0 257.081787 5828.0 286.047089 22518.0 301.071625 396290.0 304.914825 5285.0 440.89212 3698.0 609.182739 369196.0 645.157715 43749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113391 PEPMASS=339.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(5-bromo-1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-(2-furylmethyl)c arboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCc2ccco2)c(Br)c(=O)n(C)c1=O INCHI=InChI=1S/C12H12BrN3O4/c1-15-9(8(13)11(18)16(2)12(15)19)10(17)14-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H,14,17) INCHIAUX=BTOOOCAWEJFMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113391 SCANS=10957 52.754429 2302.0 71.785439 2488.0 78.832817 2248.0 78.91864 182862.0 79.802193 2258.0 98.041283 2133.0 112.704224 3161.0 203.937286 2411.0 216.961655 412630.0 260.951874 9790.0 296.280457 2493.0 327.082733 2445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113392 PEPMASS=342.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(5-bromo-1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-(2-furylmethyl)c arboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCc2ccco2)c(Br)c(=O)n(C)c1=O INCHI=InChI=1S/C12H12BrN3O4/c1-15-9(8(13)11(18)16(2)12(15)19)10(17)14-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H,14,17) INCHIAUX=BTOOOCAWEJFMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113392 SCANS=10958 52.389469 2915.0 53.03904 19227.0 81.033768 1022860.0 82.392853 3035.0 91.734818 2710.0 96.044342 32562.0 97.052353 5639.0 104.002487 2551.0 104.282494 3027.0 133.960037 23748.0 145.054489 3132.0 159.939102 78501.0 161.954681 5047.0 166.493607 2597.0 174.987152 3547.0 177.065582 4257.0 212.100281 3464.0 216.960388 40893.0 218.976089 246868.0 220.071335 13891.0 221.078751 38054.0 234.087555 3884.0 244.955093 54955.0 261.981995 56755.0 262.082092 5526.0 273.981812 52187.0 314.013428 3647.0 342.007782 1529373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113393 PEPMASS=375.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(5-bromo-1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-(2-furylmethyl)c arboxamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCc2ccco2)c(Br)c(=O)n(C)c1=O INCHI=InChI=1S/C12H12BrN3O4/c1-15-9(8(13)11(18)16(2)12(15)19)10(17)14-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H,14,17) INCHIAUX=BTOOOCAWEJFMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113393 SCANS=10959 59.93264 2155.0 66.681969 2342.0 78.918678 49126.0 82.398293 2908.0 183.914246 3762.0 216.962021 248730.0 229.475937 2374.0 239.904327 5194.0 257.914551 5498.0 260.954163 4465.0 339.99408 87299.0 376.17569 3948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113394 PEPMASS=236.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(methoxycarbonylamino)-4-phenylbutanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NC(CCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-17-12(16)13-10(11(14)15)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)(H,14,15) INCHIAUX=BAFWWCWWCIJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113394 SCANS=10960 67.579987 2290.0 74.820686 2555.0 82.413391 2243.0 87.925072 53425.0 99.925819 3279.0 100.003464 3083.0 102.035423 2977.0 102.948769 12274.0 103.920212 155122.0 104.306473 3038.0 104.928284 21375.0 105.935547 4933.0 106.943947 2429.0 107.268211 2584.0 107.480339 2672.0 117.071098 17770.0 119.050217 20333.0 119.91526 3236.0 123.946297 19626.0 127.530952 2063.0 128.050476 13493.0 130.066055 38702.0 132.081207 2531.0 136.237961 2668.0 144.045395 2516.0 146.938583 50271.0 161.060822 163513.0 168.572906 2697.0 190.927567 27813.0 204.06662 1395607.0 210.174576 4090.0 210.193344 2859.0 235.927322 4911.0 270.725464 2317.0 381.711761 2358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113395 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(methoxycarbonylamino)-4-phenylbutanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NC(CCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-17-12(16)13-10(11(14)15)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)(H,14,15) INCHIAUX=BAFWWCWWCIJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113395 SCANS=10961 54.134251 3084.0 54.69886 2372.0 76.039673 2010934.0 78.192337 2749.0 88.03949 3697.0 91.054398 377254.0 115.054802 3883.0 117.069862 2357358.0 125.572304 2289.0 144.08075 3629.0 146.772171 2630.0 149.378036 2802.0 157.99762 3462.0 158.063141 3031.0 188.070938 2980.0 192.101807 163340.0 192.121582 5445.0 203.507202 2911.0 206.082855 4389.0 213.616318 3075.0 238.108032 3437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113396 PEPMASS=473.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(methoxycarbonylamino)-4-phenylbutanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NC(CCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-17-12(16)13-10(11(14)15)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)(H,14,15) INCHIAUX=BAFWWCWWCIJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113396 SCANS=10962 103.787193 2200.0 104.304169 3492.0 111.535156 2527.0 130.066422 4116.0 152.075058 2802.0 161.060425 22223.0 181.019028 2623.0 197.992599 5735.0 204.066635 443175.0 213.014938 29448.0 214.018692 15798.0 236.092804 119787.0 405.011597 4289.0 473.098175 4477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113397 PEPMASS=324.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[(6-methyl-2,4-dioxo-1,3-dihydropyrimidin-5-yl)sulfonyl]amino}benzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(=O)O)c1 INCHI=InChI=1S/C12H11N3O6S/c1-6-9(10(16)14-12(19)13-6)22(20,21)15-8-4-2-3-7(5-8)11(17)18/h2-5,15H,1H3,(H,17,18)(H2,13,14,16,19) INCHIAUX=BMFHDLCYANDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113397 SCANS=10963 60.536518 3368.0 66.73954 3709.0 73.951347 3516.0 76.969788 4683.0 90.034813 28522.0 92.050522 46669.0 106.91967 2922.0 117.996323 13354.0 118.029266 3240.0 120.045609 53065.0 121.029518 4920.0 124.019707 3519.0 124.028954 9238.0 125.035606 257243.0 130.066223 20841.0 131.037125 4738.0 132.045517 160856.0 134.024796 197100.0 136.040421 38447.0 140.022629 15264.0 144.095612 3226.0 146.024429 16542.0 148.0401 38951.0 160.039993 5099.0 161.002533 5097.0 162.019714 112389.0 164.035217 48427.0 169.679153 3081.0 173.070938 2949.0 174.01918 13203.0 174.055573 7087.0 176.035446 400356.0 187.971954 3783.0 187.989899 60946.0 189.067307 4107.0 190.014297 6967.0 192.030518 355245.0 194.027664 10975.0 196.007339 18897.0 196.499374 3171.0 197.986435 38302.0 199.176407 2846.0 201.067184 37841.0 208.024918 17265.0 214.017899 4362.0 215.996643 15763.0 217.06337 3252.0 233.057053 132483.0 238.017868 49700.0 239.997421 419592.0 258.008331 13278.0 281.023956 1073399.0 324.029907 3784722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113398 PEPMASS=326.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(6-methyl-2,4-dioxo-1,3-dihydropyrimidin-5-yl)sulfonyl]amino}benzoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(=O)O)c1 INCHI=InChI=1S/C12H11N3O6S/c1-6-9(10(16)14-12(19)13-6)22(20,21)15-8-4-2-3-7(5-8)11(17)18/h2-5,15H,1H3,(H,17,18)(H2,13,14,16,19) INCHIAUX=BMFHDLCYANDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113398 SCANS=10964 55.029819 2529.0 55.751659 2761.0 62.430241 2866.0 72.777008 2314.0 73.650612 2584.0 92.049797 12613.0 92.99585 2969.0 104.048393 2837.0 104.263702 3452.0 108.04425 13726.0 110.05986 15082.0 119.036217 12157.0 120.044327 215015.0 123.767883 2670.0 127.049988 45033.0 136.03923 106724.0 137.047089 689651.0 141.029175 15518.0 152.034195 50615.0 167.00351 3780.0 168.010803 14581.0 173.001221 34838.0 173.070328 11300.0 185.070923 60709.0 201.064987 19818.0 207.005539 11321.0 216.076096 4335.0 218.011581 161702.0 224.002365 4433.0 228.07753 4378.0 242.008499 4255.0 244.071396 56790.0 248.000931 3952.0 265.028046 38979.0 307.991638 6090.0 308.032867 292614.0 326.043579 1430595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113399 PEPMASS=348.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(6-methyl-2,4-dioxo-1,3-dihydropyrimidin-5-yl)sulfonyl]amino}benzoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(=O)O)c1 INCHI=InChI=1S/C12H11N3O6S/c1-6-9(10(16)14-12(19)13-6)22(20,21)15-8-4-2-3-7(5-8)11(17)18/h2-5,15H,1H3,(H,17,18)(H2,13,14,16,19) INCHIAUX=BMFHDLCYANDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113399 SCANS=10965 67.792686 2356.0 73.941597 2433.0 104.270012 3123.0 139.820236 2509.0 152.532349 2689.0 228.988403 4643.0 347.518402 3050.0 348.025787 603786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113400 PEPMASS=649.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[(6-methyl-2,4-dioxo-1,3-dihydropyrimidin-5-yl)sulfonyl]amino}benzoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(=O)O)c1 INCHI=InChI=1S/C12H11N3O6S/c1-6-9(10(16)14-12(19)13-6)22(20,21)15-8-4-2-3-7(5-8)11(17)18/h2-5,15H,1H3,(H,17,18)(H2,13,14,16,19) INCHIAUX=BMFHDLCYANDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113400 SCANS=10966 71.808441 2745.0 82.403992 4582.0 94.430481 2694.0 118.657249 2818.0 149.10614 3065.0 152.200378 2981.0 161.531342 3120.0 265.964539 2915.0 324.029297 52364.0 344.183746 3302.0 419.998383 2863.0 434.583649 2716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113401 PEPMASS=315.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-(2-chlorophenyl)-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(Br)c(O)nc(=O)n1-c1ccccc1Cl INCHI=InChI=1S/C10H7BrClN3O2/c11-7-8(13)15(10(17)14-9(7)16)6-4-2-1-3-5(6)12/h1-4H,13H2,(H,14,16,17) INCHIAUX=VCBQYWGLRSXHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113401 SCANS=10967 53.60474 2714.0 79.393677 2781.0 119.944298 17637.0 128.026093 15919.0 145.923386 6200.0 153.02153 29145.0 154.005356 39173.0 159.055283 4534.0 162.950333 32081.0 166.028976 5508.0 171.031754 17288.0 193.016403 3173.0 194.024033 67012.0 203.395203 3566.0 227.921875 11108.0 229.936813 27870.0 236.022034 21554.0 237.97406 25256.0 254.031845 11986.0 255.915894 84994.0 272.942291 1086398.0 273.926605 11944.0 279.971466 15557.0 280.976898 5697.0 292.912415 3805.0 298.921509 3304.0 314.496277 5241.0 315.94809 6474451.0 317.410461 4948.0 356.11087 3126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113402 PEPMASS=313.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-(2-chlorophenyl)-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(Br)c(O)nc(=O)n1-c1ccccc1Cl INCHI=InChI=1S/C10H7BrClN3O2/c11-7-8(13)15(10(17)14-9(7)16)6-4-2-1-3-5(6)12/h1-4H,13H2,(H,14,16,17) INCHIAUX=VCBQYWGLRSXHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113402 SCANS=10968 57.127201 2336.0 61.757019 2355.0 62.038769 2351.0 63.97282 2145.0 64.643356 2179.0 67.984734 2272.0 75.764557 2446.0 78.918747 363974.0 85.408737 2355.0 85.603767 2717.0 117.930023 48503.0 142.042236 3227.0 151.007095 9598.0 160.935547 141020.0 174.909622 2650.0 234.00708 42956.0 234.951157 332157.0 250.421967 2638.0 252.961594 45175.0 270.926971 2893.0 277.95697 858654.0 313.933624 364479.0 338.841949 2892.0 628.851074 2706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113403 PEPMASS=337.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-(2-chlorophenyl)-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(Br)c(O)nc(=O)n1-c1ccccc1Cl INCHI=InChI=1S/C10H7BrClN3O2/c11-7-8(13)15(10(17)14-9(7)16)6-4-2-1-3-5(6)12/h1-4H,13H2,(H,14,16,17) INCHIAUX=VCBQYWGLRSXHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113403 SCANS=10969 61.9118 2261.0 65.399902 2063.0 77.171623 2621.0 91.624687 2333.0 92.37159 2321.0 104.278816 2539.0 127.215073 2140.0 140.106415 2346.0 177.197433 2406.0 185.378922 2618.0 189.623718 2359.0 200.14534 2745.0 209.688141 2656.0 337.929993 687029.0 338.229614 2733.0 355.942108 18857.0 378.956512 23084.0 568.272705 2953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113404 PEPMASS=380.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1Cl INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-8-3-4-10(24-2)9(16)5-8/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=URCCKBMTYIBAAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113404 SCANS=10970 54.856548 2877.0 73.949364 3545.0 82.394836 3323.0 89.705963 2768.0 92.372833 3934.0 121.561523 2972.0 148.039062 6179.0 151.061447 3574.0 161.082611 4063.0 163.062607 46832.0 181.016586 100183.0 195.033295 615340.0 213.044662 4538.0 222.165222 3208.0 223.028091 4139794.0 223.893448 4161.0 256.999451 8053.0 275.009277 3516.0 342.100647 11149.0 343.105194 4767.0 362.045532 20682.0 379.586548 313386.0 380.058258 462294.0 380.58606 25638.0 416.067932 5056.0 417.06897 6686.0 671.55011 3241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113405 PEPMASS=378.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1Cl INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-8-3-4-10(24-2)9(16)5-8/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=URCCKBMTYIBAAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113405 SCANS=10971 56.78511 2497.0 57.97517 2464.0 71.949043 2485.0 78.428787 2522.0 79.029961 2885.0 82.406281 3158.0 100.008888 2548.0 123.807938 2272.0 149.046814 152008.0 152.028671 14068.0 165.042038 4731.0 176.626999 2605.0 176.989899 4734.0 179.98497 12573.0 180.011246 272420.0 181.019058 233013.0 189.707977 2908.0 192.012466 5483.0 193.018692 17993.0 193.906265 2919.0 195.034637 123680.0 208.485794 2496.0 212.966019 51844.0 218.686905 2423.0 221.013672 59008.0 227.989273 95833.0 289.037415 33331.0 304.060608 99796.0 335.037933 3682.0 363.017822 5351.0 378.043427 843715.0 391.951141 2861.0 625.594727 2665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113406 PEPMASS=402.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1Cl INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-8-3-4-10(24-2)9(16)5-8/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=URCCKBMTYIBAAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113406 SCANS=10972 51.39706 2688.0 52.931969 3017.0 55.152809 2775.0 56.628288 2490.0 58.598759 2936.0 61.97263 3137.0 66.586823 2426.0 118.266777 2849.0 118.650192 3209.0 128.368973 2827.0 129.140625 2977.0 129.611282 2682.0 147.787888 2741.0 173.043076 6876.0 204.007233 62182.0 212.113068 4392.0 217.014069 2855.0 245.008728 21803.0 251.790146 3313.0 387.018494 5907.0 401.528015 26570.0 402.039032 4137314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113407 PEPMASS=263.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=brefeldin A CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1 INCHI=InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 INCHIAUX=KQNZDYYTLMIZCT-KQPMLPITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113407 SCANS=10973 53.039082 4648.0 55.018242 17816.0 55.054691 28939.0 57.033989 6015.0 57.070351 7354.0 64.956017 2784.0 65.039047 5440.0 67.054588 155119.0 69.033913 10467.0 69.07029 42580.0 71.0495 6002.0 71.085953 5213.0 71.468941 2924.0 73.028526 12421.0 79.0495 4249.0 79.054451 89605.0 81.033737 27529.0 81.070084 230083.0 83.049461 21029.0 83.080238 5846.0 83.085747 174501.0 85.028351 4557.0 85.064957 14020.0 85.101692 2767.0 91.05426 121423.0 93.033257 4489.0 93.069901 137636.0 95.049263 65604.0 95.085541 228883.0 97.028236 12576.0 97.064621 18406.0 97.101067 23275.0 99.007767 41930.0 99.080391 16294.0 101.023163 27567.0 103.053947 4934.0 105.069794 241069.0 106.101021 3108.0 107.049026 58685.0 107.077583 6222.0 107.085388 129294.0 109.028099 16939.0 109.06459 19905.0 109.101128 220823.0 111.043953 18728.0 111.080452 27538.0 113.059471 13734.0 113.09597 14718.0 115.05423 3798.0 117.069817 145104.0 119.04911 22387.0 119.085426 127773.0 121.064743 48102.0 121.101143 90534.0 123.043961 14564.0 123.079964 14618.0 123.116676 65567.0 125.059181 6611.0 125.095863 12236.0 127.038834 19122.0 128.062271 5502.0 129.069733 89016.0 131.048843 12595.0 131.085419 204766.0 133.052902 5190.0 133.064667 227343.0 133.101074 307822.0 134.108734 38188.0 135.043991 19006.0 135.080307 36850.0 135.116577 52206.0 137.05986 31858.0 137.09581 26619.0 137.132217 10644.0 139.038971 23858.0 139.074951 6942.0 139.111237 4371.0 141.069519 3586.0 143.085495 119473.0 145.064575 27604.0 145.101044 132958.0 147.043701 12196.0 147.080322 61635.0 147.116623 73470.0 149.05954 107256.0 149.082794 3111.0 149.096146 30441.0 149.132065 47741.0 151.075134 91170.0 151.111588 134239.0 153.054062 3847.0 153.09079 7026.0 155.084427 5952.0 157.064102 25006.0 157.101059 144965.0 157.976013 4315.0 159.079895 15846.0 159.116669 164474.0 160.124588 23638.0 161.059464 37464.0 161.095703 45493.0 161.13205 46591.0 163.075211 90845.0 163.111481 23091.0 163.14769 51809.0 165.054306 13652.0 165.090637 34593.0 167.069931 41597.0 167.08577 15782.0 169.101059 14274.0 171.080261 38159.0 171.116547 76039.0 173.095612 6924.0 173.132355 99384.0 175.075317 64476.0 175.111481 19435.0 175.147934 43264.0 177.090912 22951.0 177.127258 23478.0 179.070007 15749.0 179.105774 24322.0 181.084946 7145.0 181.100632 15912.0 183.116776 55591.0 185.096115 38346.0 185.132217 252296.0 187.111374 12326.0 189.090683 54356.0 189.127258 14580.0 189.163406 57432.0 191.106293 5419.0 191.176147 3033.0 193.085342 13620.0 197.132095 4364.0 199.111984 29654.0 199.147903 700947.0 201.127365 19950.0 201.163132 35777.0 203.106964 40954.0 203.142365 46210.0 205.122055 13356.0 207.101471 4872.0 209.132095 78064.0 215.1427 6610.0 217.121048 19581.0 217.158325 349534.0 218.86644 4030.0 219.137634 30353.0 220.051132 4108.0 221.15448 4176.0 227.142639 312282.0 235.168671 26310.0 245.153183 1102378.0 248.080246 4174.0 263.099731 25057.0 263.163635 1038909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113408 PEPMASS=281.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=brefeldin A CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1 INCHI=InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 INCHIAUX=KQNZDYYTLMIZCT-KQPMLPITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113408 SCANS=10974 53.002548 5846.0 53.03899 3142.0 55.018269 13872.0 55.054829 22157.0 57.07029 13458.0 57.663239 2439.0 66.744003 3336.0 67.054626 117966.0 68.900581 2337.0 69.070236 45775.0 71.013 3017.0 71.049362 10631.0 71.085747 6007.0 73.028664 33317.0 74.975693 3212.0 79.054482 43884.0 80.982147 2426.0 81.033684 17597.0 81.070129 188261.0 83.049278 10074.0 83.085693 41253.0 85.028069 4365.0 85.064392 3678.0 85.101433 31919.0 91.054337 39140.0 92.377876 3390.0 93.033386 6092.0 93.069946 72849.0 95.049088 23881.0 95.085564 128376.0 97.064888 6180.0 97.101341 19874.0 99.007683 117308.0 99.080437 153162.0 101.023422 88685.0 103.054733 3983.0 105.069771 74032.0 107.049004 11638.0 107.085449 46871.0 109.027924 14544.0 109.064842 5849.0 109.101067 40808.0 111.043968 22437.0 111.080254 11276.0 113.059509 18048.0 113.095932 51477.0 117.06958 37736.0 118.655861 3139.0 119.04879 13467.0 119.085533 60473.0 121.028374 4825.0 121.064651 20125.0 121.101028 38261.0 123.043488 10861.0 123.079819 5929.0 123.116814 29083.0 125.05925 4196.0 125.095818 4062.0 127.039124 21261.0 129.069794 33490.0 131.085281 58381.0 131.195419 3064.0 133.064743 75633.0 133.101074 37773.0 135.044022 3479.0 135.0802 30524.0 135.116669 19329.0 137.059219 17763.0 137.131973 16471.0 139.03891 78941.0 139.075226 10946.0 141.054672 19705.0 143.085617 26547.0 145.064178 4787.0 145.101105 28567.0 147.044357 6095.0 147.080246 30558.0 147.11676 31507.0 149.059647 51961.0 149.095688 10857.0 149.132294 25652.0 151.07547 43434.0 151.11232 2570.0 153.090851 3291.0 157.049286 19194.0 157.064102 10484.0 157.101303 44213.0 159.079773 9452.0 159.116486 33040.0 161.05954 25961.0 161.095551 28414.0 161.132248 25245.0 163.075348 21929.0 163.14801 89785.0 165.05452 21953.0 165.090912 12842.0 165.163376 9937.0 167.070374 42267.0 167.08493 5730.0 171.079651 11872.0 171.116638 17882.0 173.095657 5723.0 173.13205 20340.0 175.075241 30398.0 175.111191 13532.0 175.147659 15454.0 177.090637 16111.0 177.126205 4375.0 179.070358 20580.0 179.106766 3841.0 181.0858 5309.0 183.115967 13493.0 185.080093 11639.0 185.096832 5637.0 185.132324 96329.0 187.110428 3964.0 189.090622 17100.0 189.126373 4200.0 189.163651 43486.0 193.085648 14255.0 195.101303 10344.0 197.646469 2769.0 199.114761 4725.0 199.147858 151782.0 201.127029 3734.0 201.162903 4084.0 203.106186 12484.0 203.14241 15697.0 205.121719 3298.0 209.132019 16959.0 217.122177 3733.0 217.158417 135499.0 219.136993 10468.0 221.153625 4134.0 224.981003 2638.0 227.142441 71876.0 234.95137 25065.0 235.169159 30323.0 245.153183 328545.0 257.967163 34592.0 263.163788 225385.0 263.196136 5708.0 275.220459 3135.0 281.137604 10407.0 281.173859 242298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113409 PEPMASS=394.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-fluorophenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=YMGDLNWRIFJVOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113409 SCANS=10975 50.652691 2216.0 57.661369 2824.0 64.105293 2535.0 66.750542 3552.0 81.192589 2700.0 92.386177 2788.0 100.857277 2318.0 110.041206 74531.0 128.050598 103531.0 142.06691 11434.0 143.534485 2379.0 144.045975 5340.0 156.045563 10348.0 157.053513 64918.0 158.024872 5559.0 164.670868 2513.0 172.040939 13884.0 174.057251 5698.0 184.040588 136149.0 185.047455 3879.0 201.101669 3472.0 214.122787 2619.0 215.119293 14652.0 229.134689 55702.0 231.11441 4919.0 243.113846 114921.0 257.129791 91488.0 259.108978 45992.0 283.108856 86237.0 323.120422 4056.0 390.281677 2455.0 394.157501 999720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113410 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-fluorophenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=YMGDLNWRIFJVOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113410 SCANS=10976 58.04512 2377.0 66.74131 2757.0 70.065613 4096.0 73.952621 2956.0 75.659401 3110.0 86.096497 25791.0 92.379692 3309.0 100.075623 31989.0 130.065231 6079.0 133.05246 3276.0 157.051788 5545.0 158.059372 16888.0 158.096954 28222.0 164.623901 2972.0 184.099609 33534.0 185.106369 4038.0 186.054428 16250.0 213.138077 11549.0 216.089035 18379.0 227.080612 4248.0 229.097717 4806.0 229.13266 30638.0 245.128113 131282.0 257.128082 684117.0 285.123016 2073936.0 298.154602 13721.0 303.225922 3277.0 396.172455 14083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113411 PEPMASS=418.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-fluorophenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=YMGDLNWRIFJVOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113411 SCANS=10977 68.049583 25992.0 70.06559 52846.0 71.354111 5351.0 79.522568 4850.0 82.059792 7216.0 82.065361 220085.0 84.080933 114022.0 96.044487 55504.0 98.059891 69851.0 127.747398 4972.0 130.064926 31163.0 158.059616 106996.0 160.075485 179879.0 161.416641 6447.0 169.075928 6501.0 185.048416 7716.0 186.054703 217509.0 188.070374 204888.0 210.306854 10227.0 211.123001 48742.0 213.065887 21399.0 213.102997 43017.0 227.117554 131281.0 243.112564 234242.0 255.112427 4913322.0 283.10733 17230452.0 296.138763 109170.0 347.079926 20538.0 418.153107 3516055.0 418.208252 177890.0 523.451416 6357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113412 PEPMASS=440.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-fluorophenyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=YMGDLNWRIFJVOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113412 SCANS=10978 146.583923 2621.0 194.048691 2565.0 220.659714 2716.0 235.926773 19969.0 243.112305 3164.0 245.719635 2199.0 257.509155 2800.0 267.010284 2765.0 274.215454 2525.0 384.914825 2697.0 394.157318 73959.0 431.524078 2593.0 440.1203 3045.0 700.508362 2369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113413 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113413 SCANS=10979 62.704868 35302.0 66.727837 35466.0 71.049721 67181.0 73.028969 77065.0 73.936691 31611.0 77.960373 32135.0 87.414093 40468.0 91.175339 31397.0 97.372589 35088.0 99.0448 295737.0 113.50383 33090.0 117.054893 1275057.0 121.716476 32090.0 136.061905 27899486.0 139.97139 30162.0 143.572723 32433.0 178.720337 32856.0 252.108963 2918041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113414 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113414 SCANS=10980 61.500408 30745.0 71.049713 65757.0 73.029022 174728.0 81.03434 29326.0 99.044617 370443.0 103.628838 27549.0 117.05484 1260437.0 118.64624 43021.0 128.608643 30505.0 136.061874 24550290.0 212.340256 44046.0 252.108871 2373261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113415 PEPMASS=274.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113415 SCANS=10981 51.42487 3370.0 58.216301 3441.0 68.133163 3555.0 87.401459 3849.0 92.365173 4472.0 139.036346 28618.0 158.043686 96832.0 196.112228 4956.0 274.090759 1898826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113416 PEPMASS=545.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[3-(6-chloro-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)(2-pyrazoliny l)]-4-oxobutanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C28H21ClN4O6/c29-18-9-10-21-20(14-18)26(16-5-2-1-3-6-16)27(28(37)30-21)22-15-23(17-7-4-8-19(13-17)33(38)39)32(31-22)24(34)11-12-25(35)36/h1-10,13-14,23H,11-12,15H2,(H,30,37)(H,35,36) INCHIAUX=XCZSPVCHMPKNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113416 SCANS=10982 55.018341 26882.0 58.49316 3445.0 65.186798 3424.0 65.404259 3358.0 72.044533 4456.0 73.028442 7847.0 80.560272 4012.0 98.284348 4485.0 100.03891 19279.0 101.022881 31258.0 104.286743 5762.0 107.559059 3764.0 117.056427 3761.0 136.039383 6600.0 139.670013 3877.0 148.039383 6446.0 149.034241 75056.0 151.04982 67240.0 165.065857 65690.0 171.068146 6910.0 174.054611 15217.0 190.061417 5424.0 201.079636 5486.0 215.057663 26867.0 219.074951 22608.0 220.070801 17672.0 229.060211 14735.0 232.074326 17233.0 232.09877 4399.0 233.057648 7626.0 233.08313 42362.0 238.041626 5230.0 247.070755 184739.0 248.06601 478037.0 250.040878 6846.0 256.051178 17060.0 260.093201 25199.0 263.038147 4781.0 266.035645 185856.0 267.043976 133217.0 268.052521 319488.0 277.050934 15497.0 280.051941 168758.0 281.04718 237709.0 282.068756 6397.0 292.039551 9032.0 294.06134 22608.0 295.062408 471036.0 296.058167 20178.0 305.046722 92849.0 329.105682 7937.0 332.104279 4558.0 337.064606 4533.0 338.072723 46022.0 346.108826 16736.0 347.116821 32640.0 353.084198 62914.0 354.065857 6740.0 355.067047 9339.0 361.593781 29636.0 364.071411 5721.0 365.084442 40158.0 366.06839 24147.0 367.074158 49570.0 369.079651 79751.0 370.085754 21462.0 375.097412 5022.0 378.1026 7879.0 379.061157 25096.0 380.070709 4546.0 381.078003 505842.0 382.085297 141924.0 383.068695 18142.0 386.081421 15984.0 388.059784 8953.0 392.101929 15124.0 393.11264 27999.0 394.072754 7432.0 395.054871 7512.0 396.063354 6055.0 397.071838 30759.0 398.079926 17451.0 399.067902 24241.0 400.086945 9336.0 401.065796 30131.0 402.062988 47610.0 410.067535 6054.0 411.070374 8111.0 413.067413 136858.0 414.075348 593510.0 417.099091 59201.0 427.101318 10598.0 428.07843 2009717.0 445.105011 2412400.0 499.117035 16392.0 527.110413 2600062.0 545.121094 4083259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113417 PEPMASS=543.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[3-(6-chloro-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)(2-pyrazoliny l)]-4-oxobutanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C28H21ClN4O6/c29-18-9-10-21-20(14-18)26(16-5-2-1-3-6-16)27(28(37)30-21)22-15-23(17-7-4-8-19(13-17)33(38)39)32(31-22)24(34)11-12-25(35)36/h1-10,13-14,23H,11-12,15H2,(H,30,37)(H,35,36) INCHIAUX=XCZSPVCHMPKNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113417 SCANS=10983 60.44767 3065.0 69.882607 2715.0 80.926559 3068.0 81.487877 3301.0 82.414948 3283.0 104.306923 3719.0 136.04039 378931.0 136.235886 4183.0 208.337952 2913.0 209.34642 3608.0 209.365921 2859.0 234.05632 3387.0 266.03775 95655.0 278.038818 6743.0 294.046082 15147.0 367.073181 3045.0 368.085327 16641.0 397.076202 23730.0 415.085876 755948.0 443.092041 483879.0 543.107971 201239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113418 PEPMASS=567.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[3-(6-chloro-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)(2-pyrazoliny l)]-4-oxobutanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C28H21ClN4O6/c29-18-9-10-21-20(14-18)26(16-5-2-1-3-6-16)27(28(37)30-21)22-15-23(17-7-4-8-19(13-17)33(38)39)32(31-22)24(34)11-12-25(35)36/h1-10,13-14,23H,11-12,15H2,(H,30,37)(H,35,36) INCHIAUX=XCZSPVCHMPKNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113418 SCANS=10984 52.649971 2977.0 54.918522 2929.0 82.258087 2810.0 97.358559 3059.0 119.659622 3588.0 136.2173 4082.0 151.156845 3130.0 156.064636 2843.0 176.666473 3587.0 181.280609 3418.0 252.997086 3124.0 467.087311 297576.0 566.598633 29464.0 567.10321 4925194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113419 PEPMASS=418.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-fluorophenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=MPIYGEWDKMOFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113419 SCANS=10985 50.929771 3122.0 57.948109 2917.0 92.379738 3268.0 100.463493 3246.0 104.283852 4650.0 136.205658 4087.0 138.103561 2964.0 148.291306 3472.0 167.438904 3351.0 208.80899 12730.0 285.124268 5278.0 307.104279 4150.0 318.076324 4674.0 347.079315 42507.0 400.1409 30650.0 401.927094 3368.0 418.153229 8732755.0 436.164703 12726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113420 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-fluorophenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=MPIYGEWDKMOFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113420 SCANS=10986 50.351582 2720.0 51.90807 2716.0 54.604038 2492.0 58.065552 6661.0 70.065353 4942.0 72.044922 6370.0 72.08107 3239.0 79.256203 2737.0 84.081329 3106.0 86.096649 43141.0 88.333946 2897.0 100.075699 59211.0 119.708847 4141.0 130.065201 13260.0 133.051956 3879.0 136.208267 3244.0 142.872833 2939.0 155.060776 3915.0 157.05191 6082.0 158.060349 26479.0 158.096573 42111.0 184.099747 68077.0 185.050461 3929.0 185.106094 4172.0 186.054459 31157.0 213.138977 18205.0 216.089142 34240.0 227.081985 4638.0 228.08757 6018.0 229.096237 11445.0 229.132935 39455.0 245.098877 5902.0 245.128098 246978.0 257.128082 1190010.0 285.122986 3498734.0 298.153381 33342.0 396.171387 4825.0 396.26416 31116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113421 PEPMASS=394.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-fluorophenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=MPIYGEWDKMOFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113421 SCANS=10987 51.738579 1940.0 60.922508 2084.0 66.754631 2763.0 71.145721 2175.0 82.412567 2596.0 104.302727 3480.0 110.040894 4785.0 128.050888 11487.0 157.053513 10268.0 184.040146 16455.0 229.135544 4224.0 243.113998 11472.0 257.130524 15359.0 259.108582 4575.0 283.110168 11101.0 374.151642 13430.0 394.157898 135169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113422 PEPMASS=420.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O3S/c1-30-17-8-6-7-16(13-17)24-21(27)15-26-20-10-3-2-9-18(20)19(14-22(26)28)23(29)25-11-4-5-12-25/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,27) INCHIAUX=VGHFRJJPSMAHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113422 SCANS=10988 50.411282 2191.0 50.569271 2403.0 55.163151 2172.0 66.463928 2459.0 66.747513 2840.0 74.575111 2592.0 82.405411 2957.0 82.971947 2571.0 89.321854 2541.0 92.1091 3097.0 104.294739 3390.0 109.928619 2438.0 123.01458 17295.0 128.050629 100130.0 131.037552 4877.0 138.038422 32715.0 142.066299 3188.0 150.002151 4388.0 156.045975 10734.0 157.053177 53003.0 158.024963 11886.0 172.040253 5866.0 174.055756 3534.0 176.035477 3456.0 183.092911 9199.0 184.040527 89561.0 185.048462 3459.0 209.182938 10269.0 211.124451 12227.0 213.103088 23816.0 225.104004 3109.0 227.118851 36089.0 229.098267 4300.0 241.098068 79104.0 255.083237 2964.0 255.114304 87256.0 257.093018 47751.0 273.124695 2769.0 281.093811 63680.0 420.139099 773112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113423 PEPMASS=422.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O3S/c1-30-17-8-6-7-16(13-17)24-21(27)15-26-20-10-3-2-9-18(20)19(14-22(26)28)23(29)25-11-4-5-12-25/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,27) INCHIAUX=VGHFRJJPSMAHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113423 SCANS=10989 68.049858 3058.0 70.065262 12060.0 82.065407 23968.0 84.080978 55840.0 96.044006 3661.0 98.060226 34195.0 130.064972 14299.0 146.059814 14045.0 152.052948 35611.0 157.088577 11177.0 158.059799 17867.0 160.075546 15880.0 169.076202 3244.0 186.054901 70801.0 188.070419 12844.0 204.084595 40151.0 208.348938 6099.0 208.370926 6564.0 211.122421 14508.0 213.065735 11591.0 219.095261 3895.0 227.116974 14743.0 236.57135 2896.0 243.11264 121057.0 255.112549 884798.0 283.107513 2706511.0 296.139648 21589.0 311.138336 4421.0 325.102112 2902.0 394.159424 21406.0 421.646057 12528.0 422.151062 81856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113424 PEPMASS=444.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O3S/c1-30-17-8-6-7-16(13-17)24-21(27)15-26-20-10-3-2-9-18(20)19(14-22(26)28)23(29)25-11-4-5-12-25/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,27) INCHIAUX=VGHFRJJPSMAHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113424 SCANS=10990 50.027401 3285.0 60.101849 3129.0 61.843739 3100.0 62.111092 3042.0 66.737961 4169.0 92.3703 4984.0 101.559128 3010.0 181.91507 3279.0 219.769196 3291.0 255.112228 5283.0 283.106598 4697.0 297.122681 3612.0 423.639252 3810.0 426.123444 46288.0 429.110626 16204.0 441.729065 5609.0 443.640778 21507.0 444.134766 9470233.0 446.561096 4800.0 462.143616 16685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113425 PEPMASS=466.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O3S/c1-30-17-8-6-7-16(13-17)24-21(27)15-26-20-10-3-2-9-18(20)19(14-22(26)28)23(29)25-11-4-5-12-25/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,27) INCHIAUX=VGHFRJJPSMAHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113425 SCANS=10991 59.74316 2129.0 67.530762 2529.0 91.918587 2487.0 93.334511 2210.0 95.723442 2380.0 98.300774 2886.0 104.286911 3053.0 128.050705 9367.0 136.216141 2496.0 169.333313 2312.0 184.040161 5740.0 227.119553 4282.0 241.098618 4221.0 255.115051 10486.0 273.473022 2346.0 281.092804 3074.0 329.888885 4590.0 391.805847 3036.0 420.139404 119348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113426 PEPMASS=936.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208261 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37-,38+,39+,40+,42+,43?,44+,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-AGNAGMNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113426 SCANS=10992 66.730171 5227.0 78.226212 4644.0 84.081062 22010.0 104.263397 4852.0 106.062828 4902.0 124.049606 7643.0 152.068695 26852.0 157.946213 5734.0 165.016937 5253.0 196.571289 4400.0 205.118866 33646.0 209.04184 207565.0 209.53154 4929.0 245.114212 7388.0 259.130859 17979.0 276.086121 4975.0 284.173523 5182.0 285.181366 63215.0 291.698364 4737.0 301.175507 5268.0 311.197174 49327.0 318.469391 4439.0 320.110138 80748.0 343.225342 8424.0 345.20285 143635.0 381.239227 106818.0 395.217072 6488.0 397.236359 18552.0 399.25235 21255.0 409.234497 291627.0 411.252289 20081.0 413.265961 19571.0 425.226868 6003.0 427.245331 58032.0 429.264496 8588.0 435.220428 7540.0 441.26059 44799.0 453.223938 61408.0 457.25473 9516.0 459.270386 19563.0 485.250275 4820.0 582.305603 22468.0 607.394897 53541.0 614.330078 29236.0 763.481934 5855.0 904.515442 24132.0 936.543579 4862657.0 941.737061 5518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113427 PEPMASS=958.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208261 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37-,38+,39+,40+,42+,43?,44+,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-AGNAGMNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113427 SCANS=10993 69.034126 15968.0 70.676643 3845.0 72.401939 3962.0 82.397453 3995.0 85.028748 4064.0 87.044807 4995.0 97.065781 27390.0 101.060753 71855.0 108.04837 4557.0 112.985229 6604.0 128.071671 19436.0 129.394257 4204.0 139.811752 4100.0 147.118118 26999.0 167.05864 96700.0 168.06691 60455.0 187.11264 5926.0 225.148972 8043.0 229.159439 18388.0 252.123383 5068.0 261.185425 24311.0 282.185699 3894.0 321.207611 87190.0 520.945984 4938.0 546.343933 27830.0 590.333984 62377.0 723.217712 3956.0 912.549011 1175391.0 923.21936 4231.0 958.206909 21729.0 958.546814 31137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113428 PEPMASS=912.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208261 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37-,38+,39+,40+,42+,43?,44+,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-AGNAGMNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113428 SCANS=10994 69.034264 31471.0 87.045013 6038.0 92.386703 4482.0 97.065613 32016.0 97.144241 3718.0 101.060654 105465.0 128.071823 19419.0 147.117966 46619.0 149.059891 3883.0 149.097229 4950.0 167.058746 126422.0 168.066376 66913.0 187.112839 7970.0 190.124878 4051.0 215.606232 3854.0 225.149734 18691.0 229.15976 20543.0 234.111359 4711.0 252.121704 4130.0 261.186157 45219.0 321.207031 111614.0 500.546814 4083.0 528.330627 14471.0 542.059875 6450.0 546.349976 26953.0 590.333313 94411.0 625.552124 4080.0 912.54895 1149560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113429 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113429 SCANS=10995 78.553658 31886.0 88.04039 8947670.0 107.34977 25633.0 130.051025 694641.0 136.200211 30963.0 138.042969 27125.0 148.172379 28320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113430 PEPMASS=154.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-alanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113430 SCANS=10996 57.55994 17812.0 64.122391 18121.0 65.834183 18220.0 67.085472 20545.0 81.045158 122298.0 81.258926 20969.0 85.894539 16661.0 104.258759 29982.0 105.121063 20360.0 122.071404 68538.0 135.336853 20613.0 135.89653 18620.0 136.17363 30277.0 154.047775 370348.0 154.097275 197119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113431 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113431 SCANS=10997 69.332939 9218.0 72.938927 8888.0 84.499741 8608.0 86.060753 38214.0 86.097191 17797.0 90.055603 425376.0 90.903954 57017.0 99.004066 61773.0 122.019676 182557.0 136.188416 10499.0 150.014679 24475.0 180.87262 10537.0 272.555359 11220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113432 PEPMASS=458.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C19H16BrN3O3/c1-21-19(26)15-10-18(25)23(16-5-3-2-4-14(15)16)11-17(24)22-13-8-6-12(20)7-9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=HPDUZHMARMLQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113432 SCANS=10998 65.508324 2302.0 87.094643 2778.0 98.365639 2775.0 117.7146 2591.0 130.066635 3005.0 158.061539 3960.0 160.040634 10923.0 169.077438 3059.0 169.961563 5036.0 171.092834 40733.0 173.072128 10393.0 184.040436 3154.0 185.072525 12678.0 187.08754 4034.0 201.067612 18067.0 202.051849 4767.0 215.083832 10249.0 217.062149 10769.0 241.062531 10695.0 289.396027 2666.0 321.906219 2783.0 355.009064 29133.0 412.030762 435415.0 458.181061 22986.0 474.584076 2722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113433 PEPMASS=412.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C19H16BrN3O3/c1-21-19(26)15-10-18(25)23(16-5-3-2-4-14(15)16)11-17(24)22-13-8-6-12(20)7-9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=HPDUZHMARMLQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113433 SCANS=10999 58.029362 3774.0 59.01342 16912.0 72.045197 5661.0 78.91391 6519.0 78.918762 145985.0 84.699318 3160.0 92.050591 13564.0 104.313454 3893.0 115.05545 16309.0 116.050751 49325.0 128.050797 148037.0 130.066345 239614.0 131.038025 5288.0 132.04567 48203.0 136.238327 3384.0 142.03067 4970.0 142.066635 27357.0 143.061905 16343.0 144.04567 234807.0 149.380508 3465.0 155.061783 4767.0 156.045761 15080.0 156.06926 86945.0 157.281891 3773.0 158.048447 230798.0 158.061569 260235.0 160.04068 339045.0 167.0625 9970.0 169.077484 84749.0 169.961426 187219.0 171.093079 677987.0 172.040329 22137.0 172.077667 6923.0 173.072281 417068.0 174.055832 6632.0 176.071854 107039.0 176.088409 5678.0 183.056595 13383.0 184.022202 6744.0 184.040726 182742.0 185.072357 436423.0 185.444427 3761.0 187.087708 101384.0 197.072723 16270.0 199.051315 4665.0 201.067352 545203.0 202.0513 171430.0 211.972992 12872.0 214.693085 3762.0 215.083145 148644.0 217.06221 250032.0 228.031158 13285.0 231.355896 3490.0 241.062286 324335.0 247.072418 5412.0 259.072693 13876.0 354.024994 6402.0 355.009552 851039.0 398.998932 5186.0 412.03125 4220267.0 414.233887 4165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113434 PEPMASS=414.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C19H16BrN3O3/c1-21-19(26)15-10-18(25)23(16-5-3-2-4-14(15)16)11-17(24)22-13-8-6-12(20)7-9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=HPDUZHMARMLQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113434 SCANS=11000 53.897411 2433.0 58.029579 2727.0 58.654369 2871.0 75.108437 2599.0 94.689339 2401.0 130.065079 38406.0 139.32402 2691.0 146.060104 28455.0 158.060043 54081.0 173.458954 2841.0 186.955475 11252.0 187.086792 9914.0 203.081329 83182.0 210.35817 3971.0 215.081467 396949.0 243.076248 1263654.0 256.108429 10672.0 414.084473 3167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113435 PEPMASS=436.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C19H16BrN3O3/c1-21-19(26)15-10-18(25)23(16-5-3-2-4-14(15)16)11-17(24)22-13-8-6-12(20)7-9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=HPDUZHMARMLQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113435 SCANS=11001 65.64978 2690.0 70.883759 2317.0 73.961166 2887.0 82.407593 3549.0 92.388206 4073.0 164.192108 2680.0 350.540253 2813.0 379.091522 4690.0 436.026276 1558317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113436 PEPMASS=364.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-bromo-6-chloro-3-(4-hydroxyphenyl)-4-methylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(O)cc2)c(=O)oc2c(Br)cc(Cl)cc12 INCHI=InChI=1S/C16H10BrClO3/c1-8-12-6-10(18)7-13(17)15(12)21-16(20)14(8)9-2-4-11(19)5-3-9/h2-7,19H,1H3 INCHIAUX=BMZMHUHJOZDHJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113436 SCANS=11002 56.860149 3567.0 57.12809 3603.0 58.834839 3895.0 66.73436 3724.0 91.053963 15695.0 92.360931 3186.0 103.053459 7130.0 107.048927 3922.0 109.612396 3105.0 118.040833 3957.0 118.633102 4893.0 119.048973 59136.0 121.028107 4113.0 131.048569 22618.0 147.04393 43572.0 152.001709 6993.0 165.009995 3963.0 179.084732 19571.0 195.079926 56704.0 205.064133 5711.0 207.079926 43329.0 214.925003 19398.0 215.026138 5752.0 223.074509 67108.0 229.041656 12337.0 230.04834 47179.0 230.920242 25068.0 240.031921 17859.0 241.040649 18359.0 242.047501 27487.0 242.919952 56042.0 243.927658 13509.0 251.071609 4241.0 257.034088 42922.0 258.043457 1089153.0 258.914734 53198.0 269.032501 3992.0 271.014709 18382.0 285.030029 6122.0 285.997925 12815.0 286.038696 17277.0 301.992676 56948.0 308.927277 5513.0 308.966919 125270.0 318.953888 5246.0 321.938263 13487.0 329.985779 4563.0 336.961975 152143.0 346.945892 46440.0 363.162537 6129.0 364.95636 9925947.0 366.764465 6860.0 402.06665 3929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113437 PEPMASS=362.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-bromo-6-chloro-3-(4-hydroxyphenyl)-4-methylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(O)cc2)c(=O)oc2c(Br)cc(Cl)cc12 INCHI=InChI=1S/C16H10BrClO3/c1-8-12-6-10(18)7-13(17)15(12)21-16(20)14(8)9-2-4-11(19)5-3-9/h2-7,19H,1H3 INCHIAUX=BMZMHUHJOZDHJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113437 SCANS=11003 51.72258 2462.0 71.421249 3102.0 78.918518 270273.0 79.103622 3071.0 114.846474 2839.0 123.693008 2304.0 127.490128 3010.0 136.207504 2947.0 137.102936 2627.0 158.978104 3058.0 165.999603 2548.0 192.988495 3519.0 204.905869 5194.0 225.343735 3193.0 226.967468 3951.0 255.021057 26621.0 283.017426 3256.0 299.830414 2684.0 322.978302 4032.0 334.947784 793985.0 342.979492 84983.0 344.861176 2853.0 362.942719 2676189.0 512.976196 3287.0 620.798828 3282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113438 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12 INCHI=InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3 INCHIAUX=ZEIYNPAINVEWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113438 SCANS=11004 53.038841 12932.0 55.018211 5980.0 55.0546 11032.0 57.033691 5609.0 57.683929 2990.0 66.73867 3142.0 67.054604 24620.0 69.033699 3222.0 69.070137 14148.0 71.045952 2620.0 71.04953 53495.0 79.054489 38439.0 81.03392 38531.0 81.064987 5736.0 81.070198 171435.0 83.049019 4808.0 85.064919 6601.0 91.054359 45266.0 93.070038 69377.0 95.049278 27096.0 95.085457 12574.0 97.02845 3809.0 97.064903 60615.0 99.043747 4210.0 99.080353 6221.0 103.054352 23093.0 105.033188 3422.0 105.069931 93069.0 107.049118 181317.0 107.085693 27677.0 109.064667 33809.0 111.08049 6598.0 115.054619 6132.0 117.069893 133746.0 119.049088 13252.0 119.085518 43738.0 121.06485 26368.0 121.101311 3486.0 123.043518 20958.0 123.080307 14992.0 125.059563 4626.0 125.096024 3944.0 128.062271 11405.0 129.069839 80231.0 131.049286 98896.0 131.085541 370626.0 133.065308 34568.0 133.101257 95938.0 135.080154 15257.0 137.059372 11802.0 141.069885 55266.0 142.077713 36112.0 143.08551 202780.0 144.093033 26045.0 145.05275 5123.0 145.064941 110848.0 145.100998 76952.0 147.08049 26256.0 147.116653 14310.0 149.059555 16909.0 149.096024 20295.0 151.075653 20515.0 153.055069 5355.0 153.069046 3728.0 154.077515 34118.0 155.085449 61406.0 157.101212 442809.0 158.109406 4106.0 159.080582 128381.0 159.116791 442239.0 161.059509 57838.0 161.095581 11513.0 163.074951 23490.0 165.090469 10104.0 167.085815 30632.0 168.093353 53800.0 169.101074 97281.0 170.109497 5694.0 171.080475 46767.0 171.116516 6175.0 172.08844 12100.0 173.05986 23640.0 173.096313 37954.0 173.132492 76395.0 175.075409 101919.0 175.092117 5170.0 175.095612 4497.0 175.111542 68631.0 177.090866 51752.0 181.100891 33771.0 183.116837 790975.0 185.096329 78056.0 185.133179 26136.0 186.103424 5923.0 187.07605 50478.0 187.11174 475154.0 189.091064 68869.0 191.07045 11177.0 193.101349 55981.0 196.086746 10782.0 200.965179 3502.0 201.091766 16659.0 201.127304 479902.0 203.106506 121635.0 203.141296 5030.0 205.122345 94811.0 211.111664 159135.0 216.631256 2766.0 217.123169 4932.0 219.037964 22607.0 219.137543 30953.0 229.122253 496409.0 247.070724 357262.0 247.132599 788999.0 353.491516 2909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113439 PEPMASS=309.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12 INCHI=InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3 INCHIAUX=ZEIYNPAINVEWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113439 SCANS=11005 104.30143 3427.0 104.954193 4313.0 139.330612 2433.0 174.956589 4791.0 178.949402 3265.0 178.976929 2403.0 204.989426 3792.0 263.130066 10390.0 309.134552 15552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113440 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12 INCHI=InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3 INCHIAUX=ZEIYNPAINVEWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113440 SCANS=11006 56.260189 1918.0 81.608971 1977.0 90.777061 2168.0 91.756393 2069.0 92.373123 2356.0 103.813721 2107.0 104.281487 3010.0 105.070374 3102.0 112.148109 2110.0 131.085663 3210.0 139.022598 2051.0 139.62381 2188.0 143.086182 3218.0 157.101135 10493.0 159.11731 8585.0 165.091461 4488.0 181.101273 2443.0 183.116669 28520.0 187.111557 9575.0 201.127182 19589.0 203.105972 2677.0 205.121475 3953.0 211.112534 8326.0 219.136902 3405.0 229.122375 28803.0 247.133331 37676.0 253.620346 2217.0 265.104095 10993.0 265.142975 35549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113441 PEPMASS=299.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12 INCHI=InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3 INCHIAUX=ZEIYNPAINVEWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113441 SCANS=11007 59.497318 2350.0 75.406776 2350.0 92.378502 2328.0 104.288277 3325.0 134.1996 2189.0 147.031662 2453.0 163.755478 2595.0 232.986099 2445.0 278.987762 2435.0 298.996552 10514.0 299.106476 3298.0 299.147552 4535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113442 PEPMASS=454.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-bromophenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=JSUQFTGQEWFVFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113442 SCANS=11008 78.918777 61849.0 105.957939 3248.0 128.05069 219022.0 131.037827 15450.0 136.236359 3155.0 141.3284 2740.0 142.066757 26722.0 144.045685 13155.0 154.603561 3263.0 156.045761 18571.0 157.053406 149030.0 158.024948 18056.0 169.961319 127126.0 172.04071 27176.0 174.05629 20019.0 175.592422 3537.0 176.035934 5947.0 184.040482 278785.0 184.10144 5281.0 185.048187 14011.0 187.785049 3094.0 201.104034 14392.0 208.393234 12720.0 213.140335 17651.0 214.12384 5522.0 215.120041 23825.0 225.103622 13767.0 227.119476 6677.0 229.134705 158140.0 231.114166 6271.0 243.114014 224177.0 257.129791 208585.0 259.108704 69515.0 283.109222 148963.0 283.144836 3947.0 384.305634 3722.0 454.077942 2624393.0 518.388489 2998.0 581.744995 3548.0 679.341919 3258.0 862.227295 4559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113443 PEPMASS=456.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-bromophenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=JSUQFTGQEWFVFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113443 SCANS=11009 54.11734 2737.0 59.050571 2765.0 72.044617 3165.0 82.401878 3161.0 83.703522 2460.0 86.096771 26448.0 100.075737 27187.0 104.287903 3007.0 130.064667 4374.0 133.052155 3446.0 157.052521 3513.0 158.05957 16387.0 158.096802 29755.0 167.155899 3029.0 184.099091 31567.0 185.047653 2682.0 186.054993 19793.0 201.102554 3778.0 213.13765 12351.0 216.089645 23280.0 229.096207 4394.0 229.132965 20441.0 245.128204 139063.0 257.128082 600248.0 275.136261 3336.0 285.123047 1726517.0 298.154358 11388.0 456.053467 7130.0 456.128235 19640.0 456.213837 4077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113444 PEPMASS=478.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-bromophenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=JSUQFTGQEWFVFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113444 SCANS=11010 60.291481 3347.0 66.740692 3513.0 74.556953 3296.0 82.396652 3169.0 100.622299 4047.0 101.405411 3052.0 104.28363 3970.0 117.800247 2888.0 148.971939 2739.0 179.483795 2932.0 406.998962 20547.0 457.102203 4561.0 460.065277 5107.0 478.073395 4402554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113445 PEPMASS=500.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-bromophenyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=JSUQFTGQEWFVFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113445 SCANS=11011 72.790413 2210.0 73.289513 2335.0 75.63987 2275.0 82.407059 3525.0 92.390587 3028.0 95.974617 2955.0 104.296654 2813.0 112.98587 26017.0 128.050766 3980.0 157.313034 2625.0 157.984085 3031.0 208.13266 8540.0 257.131958 3070.0 315.071564 2607.0 454.07666 58134.0 470.574829 3013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113446 PEPMASS=440.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(3-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-6-5-7-12(22)10-11)16-18(28-19(17)23)13-8-3-4-9-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=MRNXGEXTEVMGJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113446 SCANS=11012 58.883221 2502.0 65.998077 360271.0 83.867538 2403.0 84.008789 4244.0 92.387787 3079.0 95.878326 2438.0 112.040321 914878.0 112.985718 3388.0 117.03466 11696.0 126.708153 2557.0 153.10231 3014.0 161.024399 621374.0 188.667435 2582.0 235.926331 20087.0 275.209564 2647.0 305.98819 2500.0 393.971802 45036.0 440.013489 146630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113447 PEPMASS=442.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(3-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-6-5-7-12(22)10-11)16-18(28-19(17)23)13-8-3-4-9-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=MRNXGEXTEVMGJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113447 SCANS=11013 56.936039 2650.0 63.729481 3067.0 68.012993 5185.0 75.643341 2941.0 86.023781 61399.0 97.69355 2800.0 114.05497 93487.0 121.028313 211037.0 129.056641 4219.0 150.909973 2796.0 154.076721 4147.0 163.038773 213898.0 163.054367 6771.0 182.943771 128692.0 189.016891 3857.0 191.033737 20555.0 207.028687 33695.0 207.975052 22297.0 208.959167 5545.0 209.794342 9194.0 214.049118 3554.0 222.066193 3891.0 233.954025 32246.0 234.93866 10413.0 240.028549 56564.0 247.970886 6761.0 249.054092 222285.0 250.061935 145527.0 251.965195 12719.0 252.793625 2902.0 252.94873 12248.0 257.954742 4766.0 258.03894 7320.0 260.990265 28647.0 275.965149 37849.0 279.994934 6102.0 286.070648 62931.0 299.057404 5487.0 300.984619 5423.0 316.060211 21495.0 317.067627 12066.0 328.97998 886657.0 367.990387 15670.0 368.974884 14634.0 370.010162 3515.0 377.973907 16813.0 395.985779 1323382.0 442.027588 1051472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113448 PEPMASS=426.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OETMNDQEYVELFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113448 SCANS=11014 55.156448 2498.0 106.646652 2484.0 110.04097 11063.0 116.551498 2646.0 128.050797 2602.0 130.066132 12766.0 132.045715 9938.0 144.045105 27026.0 146.91864 2732.0 158.048401 9649.0 158.061249 29645.0 160.040268 16238.0 176.071838 12815.0 184.040543 17597.0 197.10817 4588.0 199.104324 4613.0 199.1241 65218.0 201.103256 11370.0 202.052704 8634.0 213.103149 41397.0 215.118866 11682.0 229.098236 34413.0 243.114151 23239.0 244.87088 2646.0 245.09343 10232.0 264.009308 2467.0 269.094208 22190.0 275.104675 5657.0 295.088806 78127.0 380.141693 835096.0 426.147583 3437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113449 PEPMASS=440.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OETMNDQEYVELFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113449 SCANS=11015 66.740997 3239.0 78.843147 2345.0 82.395607 2419.0 104.281387 3242.0 118.652382 2832.0 124.056358 2998.0 130.066528 5737.0 132.04512 4393.0 144.045532 21270.0 157.966995 2961.0 158.048218 3294.0 158.061264 12814.0 160.040878 13509.0 176.071304 6154.0 184.039703 4429.0 199.123169 43632.0 201.10408 5497.0 213.103134 25148.0 220.630875 2779.0 229.098648 13975.0 235.926468 11477.0 243.114105 11694.0 245.094391 3028.0 266.131287 2732.0 269.093262 4816.0 275.103271 4395.0 281.344635 2696.0 309.10434 17879.0 394.15683 421455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113450 PEPMASS=382.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OETMNDQEYVELFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113450 SCANS=11016 62.753571 2338.0 70.065247 2472.0 74.82579 2291.0 128.049484 2884.0 130.064896 32694.0 143.537079 2440.0 146.059586 32591.0 158.059921 52553.0 176.891907 2571.0 186.054794 3819.0 201.065033 4768.0 215.11734 9175.0 216.066757 2444.0 231.112137 58929.0 243.11235 275393.0 271.107056 946922.0 284.138824 4904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113451 PEPMASS=404.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OETMNDQEYVELFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113451 SCANS=11017 64.738083 2897.0 66.732307 3153.0 73.942642 2357.0 82.383049 3228.0 92.361633 2860.0 95.642517 3056.0 101.384773 2712.0 126.218613 2730.0 185.364166 2631.0 237.643372 3072.0 243.111053 3041.0 271.1073 5823.0 386.122711 5346.0 404.137299 2760746.0 426.120972 4490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113452 PEPMASS=245.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[1-carbamoyl-2-(4-hydroxyphenyl)ethyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc(O)cc1)C(=N)O INCHI=InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14) INCHIAUX=RJNKBEQRBIJDNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113452 SCANS=11018 58.006851 2649.0 66.405151 2608.0 69.339638 2961.0 70.593117 2808.0 73.958267 3207.0 79.609779 2741.0 107.048828 21970.0 205.098633 3572.0 227.078293 5806.0 228.062592 17449.0 242.777725 3116.0 245.089233 6706675.0 263.100403 5735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113453 PEPMASS=221.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[1-carbamoyl-2-(4-hydroxyphenyl)ethyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc(O)cc1)C(=N)O INCHI=InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14) INCHIAUX=RJNKBEQRBIJDNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113453 SCANS=11019 55.908169 3069.0 58.02943 466767.0 59.013538 12755.0 60.85931 3464.0 69.0299 2844.0 69.664886 2844.0 70.02935 5654.0 71.02491 28203.0 73.040497 2184866.0 82.411827 3120.0 86.02462 257735.0 88.954498 3108.0 92.394897 3382.0 95.06218 3124.0 96.032883 4327.0 97.04071 961210.0 98.024597 15837.0 113.035721 358757.0 114.043877 6998.0 115.051292 6322737.0 119.05011 50148.0 144.045761 12283.0 159.041031 12975.0 162.056046 1735781.0 176.071121 28737.0 178.087585 5876.0 179.082703 27324.0 221.093124 2931824.0 228.579712 3542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113454 PEPMASS=223.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[1-carbamoyl-2-(4-hydroxyphenyl)ethyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc(O)cc1)C(=N)O INCHI=InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14) INCHIAUX=RJNKBEQRBIJDNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113454 SCANS=11020 82.269951 2470.0 82.403343 2572.0 90.164513 2408.0 91.054573 2603.0 107.049553 2343.0 109.266937 2287.0 119.049118 9589.0 136.075592 1387020.0 163.613159 2306.0 164.069794 4399.0 178.086075 1206651.0 181.096893 12297.0 199.996689 6152.0 206.080856 112599.0 211.687881 2556.0 212.12944 3079.0 223.063522 60831.0 223.367661 2497.0 225.042496 249238.0 227.022003 27949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113455 PEPMASS=267.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[1-carbamoyl-2-(4-hydroxyphenyl)ethyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc(O)cc1)C(=N)O INCHI=InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14) INCHIAUX=RJNKBEQRBIJDNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113455 SCANS=11021 58.02935 7701.0 61.855389 2278.0 73.040443 32891.0 86.024467 2771.0 88.105751 2287.0 97.040993 16731.0 113.035263 3493.0 115.05127 124873.0 118.675873 2760.0 162.056274 38720.0 210.785034 3880.0 221.093063 515892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113456 PEPMASS=271.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroepiandrosterone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113456 SCANS=11022 55.054668 6307.0 67.051247 2401.0 67.054626 27602.0 69.070267 13813.0 71.049561 4749.0 79.054482 27943.0 81.070099 120084.0 83.085747 49801.0 85.064873 5440.0 91.054337 17624.0 93.069893 75840.0 95.085449 74227.0 96.917343 2929.0 97.064743 215694.0 105.069809 59454.0 107.085442 79554.0 109.064796 5291.0 109.10112 79813.0 111.0802 11618.0 111.116333 3157.0 117.069679 14118.0 119.085457 81469.0 121.064697 4438.0 121.101082 82683.0 123.080406 17977.0 123.116829 12193.0 125.096123 5307.0 129.06987 12147.0 131.08551 66530.0 133.101044 89530.0 135.116638 94595.0 137.095825 51712.0 139.111572 3981.0 141.069504 6392.0 143.085175 52834.0 143.094788 2992.0 145.101044 128573.0 147.08046 5247.0 147.116653 153808.0 149.096054 19994.0 149.132462 35844.0 151.111099 20110.0 155.085434 21338.0 157.101074 118725.0 157.115692 4210.0 159.11673 170551.0 161.096054 55044.0 161.132401 105485.0 163.111664 28082.0 169.100708 24239.0 171.116638 166246.0 173.132263 53258.0 175.11174 49874.0 175.147934 154613.0 177.127457 19640.0 183.116379 56985.0 185.132278 70716.0 187.1483 26386.0 189.127182 127421.0 189.160812 4207.0 191.143219 6213.0 195.37233 2782.0 197.132263 202764.0 199.14769 29813.0 201.128082 5011.0 201.164169 13492.0 203.142563 17808.0 211.147964 81400.0 212.154266 2866.0 213.163528 322257.0 215.143723 32652.0 224.156433 4757.0 225.163162 55021.0 227.178787 69446.0 229.194351 33497.0 238.169373 10953.0 243.173615 4472.0 243.210373 30905.0 247.438248 2709.0 251.181686 3406.0 253.194656 1042312.0 256.182312 11494.0 271.206024 2459995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113457 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroepiandrosterone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113457 SCANS=11023 52.763321 2027.0 67.054619 3445.0 69.070084 3563.0 79.134827 2606.0 81.070038 28324.0 85.064957 2928.0 90.9767 80652.0 91.054451 2687.0 93.069687 3456.0 95.085411 10443.0 97.064781 20183.0 99.043716 5743.0 105.069748 8878.0 107.085403 5886.0 119.085213 5158.0 121.1008 5180.0 131.085236 18585.0 133.101151 18867.0 135.116608 25636.0 143.085541 9698.0 145.101105 19598.0 147.116516 10890.0 149.131958 2632.0 151.110748 3115.0 157.101013 29389.0 159.116531 30836.0 161.131439 3221.0 163.111328 9456.0 169.101562 5179.0 171.116425 28708.0 173.132294 19036.0 174.527664 2581.0 175.110565 3774.0 175.14769 14627.0 183.116531 12106.0 185.132065 13780.0 187.147903 3714.0 189.127365 3728.0 189.163513 5635.0 197.132324 77034.0 199.147888 2828.0 201.1633 5910.0 211.148056 27094.0 213.163574 173915.0 213.723602 3438.0 215.142288 11534.0 220.934555 60778.0 225.162857 8975.0 227.179398 2893.0 229.158264 10173.0 229.194595 3538.0 231.17395 87464.0 237.909424 3801.0 242.226944 2446.0 253.194702 269865.0 265.902313 8694.0 271.205139 279729.0 288.920654 2889.0 289.081421 16940.0 289.177917 15036.0 289.21524 135194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113458 PEPMASS=412.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C20H18FN3O3/c1-12-7-8-13(9-16(12)21)23-18(25)11-24-17-6-4-3-5-14(17)15(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=NHIJPYLRSMZHBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113458 SCANS=11024 50.468761 3199.0 72.350639 2908.0 82.399422 2887.0 92.379349 3150.0 104.287956 2822.0 116.050529 3028.0 124.056999 14534.0 128.050583 4290.0 130.066422 22194.0 132.045273 12633.0 136.215805 3048.0 139.775452 2294.0 142.065277 2793.0 144.045517 160061.0 156.069687 6733.0 158.04953 26246.0 158.060333 28460.0 160.040497 38660.0 164.051895 5588.0 169.077377 11193.0 171.07637 5820.0 171.092789 160523.0 171.109207 5327.0 173.072128 51525.0 176.071594 19430.0 184.041 9485.0 185.072144 87851.0 187.088318 23909.0 201.066925 79013.0 202.050873 21954.0 215.082626 40888.0 217.062119 33446.0 241.062134 41562.0 246.694504 2785.0 289.09967 23014.0 309.104248 37498.0 366.126068 1621511.0 412.131744 5524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113459 PEPMASS=366.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C20H18FN3O3/c1-12-7-8-13(9-16(12)21)23-18(25)11-24-17-6-4-3-5-14(17)15(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=NHIJPYLRSMZHBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113459 SCANS=11025 58.029259 4079.0 59.013321 27495.0 61.051861 3181.0 65.164673 4092.0 66.744476 4049.0 72.04496 4641.0 77.822731 3546.0 85.44593 3254.0 88.797668 3179.0 92.050331 15556.0 103.920647 4811.0 115.055519 5535.0 116.050652 62866.0 124.056763 148352.0 128.050568 158371.0 130.066223 281699.0 131.037903 13556.0 132.04567 55549.0 133.322556 3312.0 134.719513 3709.0 142.029282 3635.0 142.066498 39986.0 143.061951 25156.0 144.045486 1276677.0 156.046692 7500.0 156.069443 126873.0 158.025253 10209.0 158.048431 313624.0 158.061478 278340.0 160.040466 490004.0 164.051865 68869.0 167.061111 13885.0 169.077194 85527.0 171.092911 963508.0 172.040085 30980.0 172.076813 5738.0 173.072067 614879.0 174.055695 17079.0 174.956253 17716.0 176.071716 149195.0 179.937576 4558.0 182.049438 5591.0 183.056824 15817.0 184.040573 102984.0 185.072144 582472.0 187.087967 146685.0 197.072311 18645.0 199.051605 14087.0 200.060257 5356.0 201.067169 779394.0 202.051178 177715.0 203.082886 7600.0 207.967316 3466.0 208.554993 7931.0 208.57785 11235.0 215.082855 237028.0 217.061951 443504.0 228.031784 6218.0 229.913605 5635.0 235.926498 4786.0 241.062073 456096.0 247.073013 18615.0 259.07309 22584.0 263.119781 5501.0 277.098175 17794.0 287.081024 4414.0 289.098602 330425.0 297.901825 20237.0 309.104645 594483.0 339.811005 3817.0 353.096771 6420.0 366.126312 5412009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113460 PEPMASS=390.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C20H18FN3O3/c1-12-7-8-13(9-16(12)21)23-18(25)11-24-17-6-4-3-5-14(17)15(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=NHIJPYLRSMZHBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113460 SCANS=11026 50.82616 2362.0 51.921261 2524.0 52.68639 2993.0 53.855431 2496.0 60.066341 2327.0 63.28157 2535.0 68.428123 2701.0 72.515442 2649.0 79.659241 2732.0 92.367401 2846.0 130.028931 3112.0 206.384842 2653.0 209.100235 5395.0 209.119629 5921.0 215.081635 10455.0 243.074753 5299.0 350.125885 4353.0 372.112396 14054.0 390.12207 3486465.0 408.133789 5072.0 412.1026 4786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113461 PEPMASS=368.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C20H18FN3O3/c1-12-7-8-13(9-16(12)21)23-18(25)11-24-17-6-4-3-5-14(17)15(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=NHIJPYLRSMZHBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113461 SCANS=11027 61.126438 2031.0 64.879837 2350.0 70.595802 2435.0 77.305809 2643.0 82.389214 3076.0 90.652122 2451.0 92.366783 2901.0 104.272919 2567.0 128.05043 4044.0 130.065323 30387.0 146.059982 19409.0 158.059982 46435.0 171.093521 3488.0 187.08696 3361.0 203.081421 65028.0 215.081558 363160.0 225.014816 2509.0 229.262268 2473.0 238.411346 2621.0 243.076431 1148955.0 256.107025 4671.0 289.562103 2679.0 368.138611 2946.0 374.507568 2622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113462 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Hydroxyphenylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11) INCHIAUX=YBPAYPRLUDCSEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113462 SCANS=11028 51.023682 3577.0 77.038673 4520.0 79.054527 5404.0 83.396523 2988.0 92.900261 5610.0 106.041183 4602.0 106.065117 12427.0 107.048981 10825465.0 123.964844 3627.0 130.854019 2874.0 133.926422 5838.0 133.949966 16057.0 134.059738 235958.0 135.043365 35610.0 151.937469 14352.0 151.960449 12156.0 152.070282 3103843.0 157.988419 3015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113463 PEPMASS=174.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Hydroxyphenylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11) INCHIAUX=YBPAYPRLUDCSEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113463 SCANS=11029 54.385761 2018.0 57.65918 2031.0 57.683559 1740.0 64.403763 2040.0 72.081123 4537.0 72.140862 1811.0 78.999878 1825.0 97.12133 2028.0 104.297791 2370.0 126.964043 2623.0 143.771393 2083.0 147.818359 1979.0 174.052368 88238.0 174.127472 26351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113464 PEPMASS=150.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Hydroxyphenylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11) INCHIAUX=YBPAYPRLUDCSEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113464 SCANS=11030 56.543251 1714.0 66.767792 2037.0 75.136864 2186.0 90.809608 1908.0 92.412613 2602.0 94.815269 2128.0 107.050522 4185.0 107.727203 2092.0 108.02179 2705.0 150.055984 132305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113465 PEPMASS=410.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16FN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ORYKUJWQQIAIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113465 SCANS=11031 60.52943 2525.0 83.941681 2495.0 92.361053 3368.0 130.046143 2938.0 157.94928 3110.0 203.670898 2884.0 205.243073 3164.0 212.081528 29841.0 213.088608 5987.0 217.396759 3171.0 230.038208 19622.0 244.053436 221397.0 257.048523 55795.0 262.064392 17119.0 271.064209 598926.0 299.059174 2122497.0 387.036652 4128.0 410.107391 293155.0 427.666321 3756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113466 PEPMASS=408.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16FN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ORYKUJWQQIAIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113466 SCANS=11032 57.975288 15105.0 65.014076 5911.0 65.998093 15845.0 70.923477 2388.0 77.917374 2823.0 92.025002 24077.0 92.37661 3892.0 97.117088 3135.0 100.285843 2383.0 112.17028 3065.0 136.202515 3026.0 149.027588 22146.0 154.01329 12481.0 155.061356 166090.0 156.018768 2692.0 157.970139 2493.0 162.00177 60690.0 182.007965 249392.0 197.057953 4392.0 198.068481 3933.0 209.365692 4613.0 209.384583 4186.0 225.078003 500710.0 228.060181 4494.0 241.072678 15392.0 255.033951 13583.0 256.042206 211749.0 257.050201 155995.0 269.050293 21936.0 271.065613 62163.0 297.045258 45380.0 334.110718 95863.0 408.093414 1005991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113467 PEPMASS=432.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16FN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ORYKUJWQQIAIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113467 SCANS=11033 61.39769 2444.0 61.64114 2701.0 92.361588 3281.0 98.691307 2678.0 101.431419 3464.0 103.60511 2671.0 104.871246 2708.0 187.460022 2758.0 249.074417 17106.0 279.03067 50324.0 280.038757 56707.0 321.041748 18342.0 432.089264 4270996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113468 PEPMASS=599.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yloxy]-2H-3,4,5,6-te trahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)ccc3c2=O)cc1 INCHI=InChI=1S/C30H30O13/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(43-25)42-21-10-11-22-24(12-21)38-13-23(26(22)35)19-6-8-20(36-5)9-7-19/h6-13,25,27-30H,14H2,1-5H3 INCHIAUX=FTCLAIAXKAGMBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113468 SCANS=11034 50.358681 3494.0 51.363411 4033.0 60.537029 3488.0 61.028809 4957.0 73.335381 3521.0 81.033783 47870.0 82.400124 3967.0 97.028542 55127.0 107.049049 5924.0 109.028412 756694.0 118.041611 6855.0 127.038879 207244.0 136.211304 3711.0 139.039032 43510.0 149.60437 3924.0 163.039688 4659.0 169.049408 330093.0 178.112701 4348.0 211.060287 43938.0 213.090851 47708.0 217.902573 3826.0 219.600311 4189.0 226.061188 4668.0 237.05423 34025.0 241.084778 5028.0 253.050903 16635.0 254.056976 107586.0 269.080475 8513888.0 271.08078 103174.0 309.50296 3705.0 322.406647 4073.0 331.101746 163294.0 495.454681 5129.0 599.175232 567863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113469 PEPMASS=621.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yloxy]-2H-3,4,5,6-te trahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)ccc3c2=O)cc1 INCHI=InChI=1S/C30H30O13/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(43-25)42-21-10-11-22-24(12-21)38-13-23(26(22)35)19-6-8-20(36-5)9-7-19/h6-13,25,27-30H,14H2,1-5H3 INCHIAUX=FTCLAIAXKAGMBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113469 SCANS=11035 80.347588 3288.0 81.033348 4080.0 82.392014 3583.0 92.374237 4145.0 100.896629 3426.0 104.278313 3702.0 106.170883 3708.0 109.028419 37181.0 127.038773 6652.0 162.044724 3235.0 169.049377 23976.0 178.366669 3384.0 191.030457 16107.0 208.299118 16116.0 233.041443 23093.0 251.052292 94625.0 269.080658 21132.0 291.062469 879148.0 293.062042 74584.0 309.077637 4152.0 310.153473 3495.0 332.090424 10377.0 349.104919 3992.0 353.08371 179590.0 377.097839 6411.0 394.522949 3750.0 561.13678 103532.0 621.157471 4434946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113470 PEPMASS=226.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-amino-3-indol-3-ylazoline-2,5-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(c2c[nH]c3ccccc23)C(O)=NC1=O INCHI=InChI=1S/C12H9N3O2/c13-10-9(11(16)15-12(10)17)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H,(H3,13,15,16,17) INCHIAUX=YNJWIMKSTXVCFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113470 SCANS=11036 55.1726 2277.0 69.009201 13563.0 82.418243 3293.0 87.925339 3668.0 92.568367 2523.0 100.874382 2368.0 104.309258 2699.0 121.489258 2431.0 122.894302 8579.0 123.902229 10709.0 136.909439 4116.0 141.912643 24174.0 153.047318 2961.0 154.053589 14899.0 155.061722 545044.0 156.045624 31236.0 165.045929 3228.0 182.072586 8540.0 183.055756 2833.0 199.051727 4752.0 212.598618 2742.0 226.062592 1865082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113471 PEPMASS=228.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-3-indol-3-ylazoline-2,5-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(c2c[nH]c3ccccc23)C(O)=NC1=O INCHI=InChI=1S/C12H9N3O2/c13-10-9(11(16)15-12(10)17)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H,(H3,13,15,16,17) INCHIAUX=YNJWIMKSTXVCFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113471 SCANS=11037 55.93491 3332.0 71.674637 2850.0 84.960373 2857.0 105.93512 4267.0 117.058113 5296.0 118.065201 18763.0 128.951019 13152.0 130.065567 11216.0 145.07579 64059.0 146.961273 6302.0 154.825607 3020.0 155.060379 199169.0 157.07608 227880.0 163.94043 32685.0 172.086975 632460.0 181.949997 22160.0 182.071808 12360.0 183.055298 250131.0 184.086838 15204.0 185.070724 72653.0 186.956253 28727.0 200.081802 197055.0 200.103027 5362.0 201.065765 13166.0 210.066223 11127.0 211.049881 21739.0 227.064941 13799.0 227.188431 4480.0 228.076431 5214500.0 228.232269 89684.0 229.060669 14701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113472 PEPMASS=227.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-3-indol-3-ylazoline-2,5-dione CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(c2c[nH]c3ccccc23)C(O)=NC1=O INCHI=InChI=1S/C12H9N3O2/c13-10-9(11(16)15-12(10)17)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H,(H3,13,15,16,17) INCHIAUX=YNJWIMKSTXVCFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113472 SCANS=11038 64.888733 2862.0 70.129791 2567.0 90.976837 12675.0 92.384827 3536.0 102.109398 2370.0 117.057457 4480.0 132.044434 30958.0 132.157837 3149.0 133.052841 3581.0 136.219116 3107.0 155.060043 27435.0 156.0448 17352.0 156.067963 45712.0 157.052505 9739.0 161.047318 6467.0 168.045532 3647.0 170.071182 4495.0 182.047562 160018.0 183.055191 4410.0 184.059784 30399.0 199.074127 30060.0 200.057129 25188.0 210.042557 49524.0 212.675491 2705.0 226.06105 133077.0 227.068924 5902291.0 228.052719 13761.0 269.694031 2886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113473 PEPMASS=407.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-({N-[2-(ethoxycarbonyl)phenyl]carbamoyl}carbonylamino)benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(=O)OCC INCHI=InChI=1S/C20H20N2O6/c1-3-27-19(25)13-9-5-7-11-15(13)21-17(23)18(24)22-16-12-8-6-10-14(16)20(26)28-4-2/h5-12H,3-4H2,1-2H3,(H,21,23)(H,22,24) INCHIAUX=NSSFSSGVOUOLBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113473 SCANS=11039 65.777893 2772.0 73.945839 3849.0 106.141586 3049.0 132.460144 3200.0 137.93251 3197.0 188.067917 48521.0 200.412018 3170.0 214.047043 70000.0 239.327332 3519.0 353.06958 3247.0 361.0784 46048.0 379.088257 17351.0 407.120605 5523414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113474 PEPMASS=385.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-({N-[2-(ethoxycarbonyl)phenyl]carbamoyl}carbonylamino)benzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(=O)OCC INCHI=InChI=1S/C20H20N2O6/c1-3-27-19(25)13-9-5-7-11-15(13)21-17(23)18(24)22-16-12-8-6-10-14(16)20(26)28-4-2/h5-12H,3-4H2,1-2H3,(H,21,23)(H,22,24) INCHIAUX=NSSFSSGVOUOLBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113474 SCANS=11040 64.454399 2583.0 79.789223 2662.0 120.044296 12384.0 122.397369 2244.0 146.023514 326169.0 148.039215 37175.0 164.034058 50481.0 166.086548 3256.0 192.065186 102839.0 265.060303 683537.0 293.055115 839432.0 339.096985 557474.0 385.1427 3391.0 385.292786 60511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113475 PEPMASS=523.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haploperoside C CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 INCHIAUX=FCIZPHNZRNLUJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113475 SCANS=11041 66.862419 2990.0 72.783829 3450.0 98.721687 2935.0 113.087608 2854.0 116.604843 3046.0 118.634071 5474.0 185.040344 3960.0 215.031158 199851.0 331.099274 119141.0 377.082794 14455.0 523.141541 5961741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113476 PEPMASS=545.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Haploperoside C CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 INCHIAUX=FCIZPHNZRNLUJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113476 SCANS=11042 53.65395 3041.0 56.933922 3144.0 60.660172 2472.0 66.969643 2653.0 71.013863 3263.0 75.352638 2989.0 92.379494 3273.0 95.960762 2607.0 104.288513 3856.0 118.658867 4019.0 176.011719 224045.0 191.035248 1356446.0 353.106934 10431.0 380.539001 2816.0 476.829041 4262.0 499.14624 36680.0 545.151611 212265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113477 PEPMASS=501.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haploperoside C CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 INCHIAUX=FCIZPHNZRNLUJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113477 SCANS=11043 55.149212 2522.0 57.034061 5601.0 57.383301 2544.0 63.95892 2845.0 66.730263 3600.0 67.937119 3443.0 71.049438 81057.0 73.938889 3430.0 75.044411 3152.0 82.382591 3429.0 83.049271 6610.0 85.02861 99512.0 86.669861 2834.0 93.060593 2921.0 111.044128 14995.0 129.054474 41937.0 133.028458 15055.0 147.065048 12491.0 165.054779 3481.0 178.025452 6753.0 193.049393 2426098.0 199.884811 2997.0 216.480103 3174.0 261.075806 10744.0 285.07663 4614.0 303.08551 18448.0 355.101776 666942.0 465.138489 19560.0 501.15921 48764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113478 PEPMASS=535.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Haploperoside C CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 INCHIAUX=FCIZPHNZRNLUJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113478 SCANS=11044 54.993431 2627.0 64.83091 2539.0 78.519989 2323.0 109.492203 2661.0 118.648102 3446.0 176.011841 32929.0 191.035172 224350.0 235.233154 2931.0 399.718079 2695.0 400.712921 2742.0 474.721344 2714.0 509.088135 2779.0 535.122559 118304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113479 PEPMASS=447.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]ace tamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1 INCHI=InChI=1S/C24H24N4O5/c1-16(29)25-17-6-8-18(9-7-17)26-22(30)15-28-21-5-3-2-4-19(21)20(14-23(28)31)24(32)27-10-12-33-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,29)(H,26,30) INCHIAUX=NHYVXCRVHXDMKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113479 SCANS=11045 64.781967 2747.0 66.752823 2618.0 68.695549 2446.0 72.824951 2555.0 82.699821 2611.0 86.06089 42261.0 128.050552 33539.0 133.040741 20974.0 144.045181 4408.0 149.071991 37746.0 157.053711 20582.0 158.025223 2974.0 158.060715 22345.0 172.040436 11438.0 174.055588 11890.0 174.956223 37608.0 175.051422 482809.0 184.040512 90401.0 185.048889 4711.0 229.098526 2919.0 238.666473 3062.0 242.943802 34514.0 243.113861 15473.0 257.093353 77672.0 271.109344 74493.0 273.087677 5522.0 297.087952 71640.0 310.931671 11344.0 378.779419 4405.0 447.167908 1200649.0 639.475464 3037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113480 PEPMASS=449.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]ace tamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1 INCHI=InChI=1S/C24H24N4O5/c1-16(29)25-17-6-8-18(9-7-17)26-22(30)15-28-21-5-3-2-4-19(21)20(14-23(28)31)24(32)27-10-12-33-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,29)(H,26,30) INCHIAUX=NHYVXCRVHXDMKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113480 SCANS=11046 51.113602 3359.0 63.776169 2953.0 65.254402 3099.0 70.877296 3079.0 89.455643 2960.0 100.075844 48722.0 114.054817 41329.0 131.034317 2899.0 138.861313 3020.0 151.226578 2794.0 156.044907 3530.0 158.059692 5744.0 186.054688 48870.0 210.058441 6948.0 227.118042 19189.0 237.528885 3592.0 259.107483 155665.0 271.107391 1291586.0 280.092438 3022.0 299.102295 3923652.0 312.134247 32178.0 449.180237 30972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113481 PEPMASS=471.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]ace tamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1 INCHI=InChI=1S/C24H24N4O5/c1-16(29)25-17-6-8-18(9-7-17)26-22(30)15-28-21-5-3-2-4-19(21)20(14-23(28)31)24(32)27-10-12-33-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,29)(H,26,30) INCHIAUX=NHYVXCRVHXDMKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113481 SCANS=11047 64.61071 3380.0 69.509666 2932.0 72.668243 3005.0 73.952202 3372.0 74.316566 3230.0 91.80304 3225.0 104.285629 4082.0 173.068085 30963.0 205.747635 3714.0 299.101562 11971.0 321.084503 95546.0 428.146606 3689.0 430.632507 2996.0 453.15271 140641.0 460.585571 4147.0 471.163544 6263899.0 473.816833 4490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113482 PEPMASS=493.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]ace tamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1 INCHI=InChI=1S/C24H24N4O5/c1-16(29)25-17-6-8-18(9-7-17)26-22(30)15-28-21-5-3-2-4-19(21)20(14-23(28)31)24(32)27-10-12-33-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,29)(H,26,30) INCHIAUX=NHYVXCRVHXDMKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113482 SCANS=11048 66.753632 2607.0 70.505241 2333.0 86.061401 2468.0 104.302452 3260.0 130.148178 2677.0 131.767609 2505.0 138.236954 2586.0 157.996796 3136.0 175.051331 37436.0 184.040695 5015.0 200.498383 2602.0 211.624969 3494.0 222.340912 3126.0 224.992661 2841.0 257.093811 4911.0 271.108856 5632.0 351.879272 2597.0 447.167877 111477.0 454.148346 2880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113483 PEPMASS=734.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)-Erythromycin hydrate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21?,22-,23-,24+,25-,26-,28-,29+,30-,31-,32-,34+,35-,36+,37-/m0/s1 INCHIAUX=ULGZDMOVFRHVEP-WOXAMKFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113483 SCANS=11049 51.29681 4213.0 55.05484 26330.0 58.065639 7631.0 58.867119 3702.0 59.04958 38186.0 70.065407 6055.0 72.081146 227671.0 73.052391 4429.0 73.064919 6265.0 81.070129 16175.0 83.0494 1443935.0 84.080971 27445.0 85.02858 4773.0 86.060127 4440.0 87.04425 105835.0 87.049873 6971.0 88.07576 59408.0 90.920853 3769.0 92.376694 4833.0 94.529892 3742.0 95.049553 6569.0 97.06485 19762.0 98.096443 313861.0 99.080467 20340.0 99.104691 7670.0 100.075783 45590.0 102.054741 9285.0 106.405891 3801.0 110.767982 3864.0 113.059647 135706.0 114.091209 32594.0 115.075249 68457.0 116.07058 446500.0 116.106934 529227.0 123.08033 71810.0 127.075394 166830.0 140.107376 4973.0 144.08699 12739.0 144.10051 77770.0 158.117554 2888775.0 176.128281 19848.0 233.153702 35625.0 258.401428 4296.0 316.210297 46199.0 325.202148 4792.0 342.226868 16672.0 365.231903 9387.0 383.242401 5567.0 408.275024 29194.0 444.297516 4163.0 446.508545 5341.0 453.185089 4198.0 464.300873 19402.0 482.309509 5983.0 500.320435 9828.0 522.342407 231966.0 540.352417 173979.0 540.441284 7767.0 558.363159 334944.0 560.345703 8439.0 576.373779 1277861.0 658.419861 5620.0 698.447937 72291.0 716.313416 6477.0 716.458191 178893.0 734.467407 1347046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113484 PEPMASS=756.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)-Erythromycin hydrate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21?,22-,23-,24+,25-,26-,28-,29+,30-,31-,32-,34+,35-,36+,37-/m0/s1 INCHIAUX=ULGZDMOVFRHVEP-WOXAMKFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113484 SCANS=11050 64.519653 3612.0 72.080994 27413.0 83.01033 20472.0 83.049072 31200.0 87.054863 4400.0 92.375687 5097.0 98.096237 35377.0 110.127129 4006.0 113.059731 5683.0 116.07058 30552.0 116.106979 41456.0 120.078079 7882.0 125.020859 5692.0 134.229843 4461.0 138.088333 18396.0 158.117813 52655.0 175.78923 3912.0 180.098419 4411.0 181.411667 3823.0 195.099777 4461.0 198.110596 4782.0 199.092651 5051.0 207.135239 7159.0 220.634048 4571.0 232.466675 3706.0 235.130417 28636.0 247.166122 19710.0 252.679626 3976.0 265.177338 15858.0 291.156342 36406.0 297.130951 21249.0 309.167023 140850.0 321.203461 6420.0 327.17691 98518.0 331.190247 7493.0 343.227203 4174.0 346.785736 3758.0 349.198761 4973.0 351.178467 8191.0 365.19458 22698.0 369.186646 16852.0 383.205322 8645.0 387.216431 7185.0 392.240662 35899.0 404.275909 17514.0 405.223755 33603.0 410.250458 64719.0 421.215607 4801.0 422.287109 154403.0 422.352722 5342.0 423.234802 79294.0 439.227448 8143.0 441.245514 84274.0 454.242401 25558.0 466.276764 100014.0 478.313293 18086.0 484.287842 126745.0 512.279175 4128.0 518.345703 19060.0 535.288513 6288.0 536.353699 25086.0 540.31427 8017.0 553.298035 38521.0 562.340759 7657.0 580.346436 108312.0 581.332703 17063.0 598.35553 534707.0 599.338562 22005.0 634.26947 4226.0 711.388611 5740.0 735.459839 4452.0 738.441833 43891.0 756.449829 5850036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113485 PEPMASS=778.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(-)-Erythromycin hydrate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21?,22-,23-,24+,25-,26-,28-,29+,30-,31-,32-,34+,35-,36+,37-/m0/s1 INCHIAUX=ULGZDMOVFRHVEP-WOXAMKFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113485 SCANS=11051 54.949471 3381.0 55.78199 3161.0 59.013512 13415.0 69.666977 3542.0 71.013573 6484.0 73.02932 8458.0 85.029457 244589.0 85.065933 15029.0 92.381897 4569.0 99.045067 5206.0 101.060623 3984.0 104.293404 4178.0 111.045303 16779.0 112.985931 4248.0 113.062103 5017.0 123.081589 14407.0 125.060532 12064.0 125.09745 7075.0 129.055878 38486.0 135.081482 4578.0 137.097336 4158.0 141.092453 16345.0 146.060806 3386.0 153.091782 3580.0 174.113632 162799.0 181.122833 7308.0 203.144806 11841.0 205.159775 40040.0 223.670456 3407.0 249.149811 294652.0 267.159821 39788.0 295.191376 23280.0 323.186493 172996.0 336.310638 3764.0 381.228943 32439.0 410.46344 3657.0 424.271606 68347.0 442.280365 35883.0 470.313812 4390.0 498.308075 368343.0 538.336121 27907.0 556.350037 118772.0 732.455322 28948.0 778.460754 86232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113486 PEPMASS=324.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonyl)indole-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cn(C(=O)c2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C18H13NO5/c1-22-18(21)13-9-19(14-5-3-2-4-12(13)14)17(20)11-6-7-15-16(8-11)24-10-23-15/h2-9H,10H2,1H3 INCHIAUX=WCOVQVKDQGYLAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113486 SCANS=11052 55.018139 3029.0 65.039047 3823.0 68.997459 6088.0 71.57579 2636.0 84.492203 2695.0 92.401192 2933.0 95.013077 4677.0 104.314087 3557.0 111.000053 2576.0 118.677902 4199.0 124.97332 2920.0 149.023132 3947529.0 162.722382 3037.0 166.66774 2761.0 177.514084 2585.0 202.049423 16458.0 234.02803 2877.0 292.059814 4167.0 324.085724 464953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113487 PEPMASS=303.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4382-33-6 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m0/s1 INCHIAUX=VSJCDPYIMBSOKN-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113487 SCANS=11053 54.797588 2223.0 57.914982 1965.0 61.055481 2428.0 61.3223 2299.0 65.184647 1947.0 65.228867 2821.0 65.461678 2413.0 71.013519 3994.0 82.411827 3076.0 91.018021 2676.0 92.392952 2588.0 109.029312 58707.0 113.264633 2446.0 123.008476 4309.0 135.008698 38741.0 136.23349 2611.0 136.747726 2150.0 137.024353 32742.0 139.040054 28451.0 139.868393 2046.0 147.008591 10502.0 151.039841 2955.0 153.019073 22879.0 162.988739 4832.0 163.003708 121570.0 163.019043 4765.0 165.019196 28483.0 166.026871 2634.0 167.034805 21511.0 175.003571 171940.0 176.011475 14312.0 185.060028 11109.0 185.446854 2291.0 193.014114 27480.0 197.059891 2859.0 203.071198 3587.0 213.020004 19723.0 213.055679 13070.0 214.027039 4108.0 215.313797 3082.0 217.052032 17485.0 229.050751 3822.0 238.289261 2426.0 239.033813 3906.0 241.050156 35161.0 242.022095 2706.0 243.02977 3627.0 257.044922 12678.0 267.029449 10414.0 275.057526 9441.0 285.040253 672442.0 292.553772 2688.0 303.050293 11197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113488 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4382-33-6 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m0/s1 INCHIAUX=VSJCDPYIMBSOKN-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113488 SCANS=11054 63.224682 2684.0 68.99781 2662.0 75.945061 3028.0 81.033783 4597.0 92.384773 3501.0 92.972366 2924.0 93.676857 3016.0 95.049232 21949.0 104.290077 3832.0 111.043762 3653.0 123.044113 24128.0 125.023407 33420.0 127.038986 14485.0 133.028503 3870.0 134.036194 66733.0 135.044357 21592.0 135.054657 2645.0 136.09697 2567.0 137.023376 1017364.0 139.038971 200828.0 149.02356 14195.0 151.039185 66357.0 151.765579 3054.0 153.018982 5619.0 155.034042 3568.0 157.064163 4024.0 165.017944 3775.0 167.03421 15637.0 170.496384 3298.0 177.017792 4039.0 179.033844 225799.0 179.538834 2930.0 185.060059 30352.0 195.02916 18650.0 197.059555 3959.0 199.039551 6464.0 213.054367 86483.0 219.062988 4190.0 231.065002 634619.0 241.049393 115612.0 245.043915 36055.0 258.052277 5638.0 259.059906 1315051.0 263.90686 3799.0 269.045135 5392.0 287.054749 455212.0 305.065155 549989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113489 PEPMASS=327.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4382-33-6 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m0/s1 INCHIAUX=VSJCDPYIMBSOKN-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113489 SCANS=11055 62.863941 1979.0 71.033913 2210.0 73.962921 2216.0 98.984154 34393.0 112.914169 2209.0 126.192009 2746.0 174.992981 16259.0 250.999039 5168.0 253.709366 2820.0 327.047058 990837.0 345.056396 12133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113490 PEPMASS=607.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4382-33-6 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m0/s1 INCHIAUX=VSJCDPYIMBSOKN-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113490 SCANS=11056 84.828453 2450.0 104.306847 3285.0 109.029907 6082.0 116.507851 2950.0 137.02446 4192.0 139.039703 3360.0 163.003723 23046.0 165.018921 6333.0 167.03421 4066.0 167.077118 3271.0 175.003235 42400.0 193.014542 6556.0 217.051453 3110.0 241.051575 5427.0 285.040009 208342.0 301.322083 3172.0 303.050476 140220.0 401.023987 2998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113491 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113491 SCANS=11057 53.13739 26300.0 56.050301 159926.0 61.183521 22406.0 66.73632 25623.0 78.997978 36603.0 79.027924 26029.0 82.594498 26759.0 84.045036 12203788.0 97.008003 209155.0 102.05545 37242.0 120.023666 41985.0 130.049973 2036990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113492 PEPMASS=152.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113492 SCANS=11058 55.953419 3266.0 96.045036 4793.0 104.279556 3348.0 105.833939 2864.0 121.436653 2704.0 124.039383 3374.0 124.086761 20316.0 143.081619 3650.0 151.938553 6905.0 151.978516 4283.0 152.017426 4347.0 152.031815 20648.0 152.056778 2856.0 152.070557 4408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113493 PEPMASS=161.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MEGLUTOL CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113493 SCANS=11059 56.78204 26105.0 57.034119 5988101.0 59.013409 1591899.0 76.471672 25787.0 84.943527 26798.0 99.045036 8970080.0 101.024277 3019147.0 104.279732 32843.0 117.055679 100792.0 118.645592 30329.0 143.035065 26708.0 161.045242 2590197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113494 PEPMASS=185.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MEGLUTOL CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113494 SCANS=11060 53.313431 11445.0 68.598213 12634.0 73.932083 14135.0 82.377197 17598.0 114.947853 13854.0 114.956383 121481.0 115.964012 57708.0 116.972061 19463.0 132.966492 56255.0 161.969727 20818.0 171.243011 13111.0 174.984894 25510.0 184.969452 255531.0 185.041916 1323947.0 185.115204 14630.0 204.703918 13528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113495 PEPMASS=469.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2, 10>.0<5,9>.0<14,19>]henicosane-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C31H48O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3 INCHIAUX=XXCPTCZYFSRIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113495 SCANS=11061 55.041988 3096.0 55.054619 14177.0 56.82925 3722.0 57.070259 7768.0 67.054672 24845.0 69.07019 47904.0 71.085602 4592.0 79.054176 17540.0 81.064812 6594.0 81.070183 146387.0 83.085747 49943.0 85.064743 6743.0 90.976372 12518.0 91.054253 15019.0 93.070061 67957.0 93.121788 3509.0 95.08564 357570.0 97.101143 28574.0 99.080528 39881.0 102.812668 3854.0 105.069847 53620.0 107.085503 165176.0 109.101158 244298.0 111.116829 14310.0 113.096077 38433.0 119.085381 97111.0 121.101181 248356.0 123.116783 65886.0 125.096367 25319.0 127.100853 4990.0 127.111748 99688.0 129.987625 29515.0 131.085434 39145.0 133.089752 5177.0 133.101089 150387.0 135.116806 135287.0 137.121002 5149.0 137.132477 105346.0 139.111572 7169.0 143.085709 4657.0 145.10112 56314.0 147.116806 125564.0 149.13237 119753.0 151.111343 5379.0 151.14798 33416.0 153.127365 30266.0 157.101135 15554.0 159.116745 53277.0 161.132492 84218.0 162.889877 3693.0 163.073975 4014.0 163.147858 80389.0 165.126984 13543.0 167.143463 4201.0 171.116699 37379.0 173.132553 74920.0 175.147995 272737.0 177.163651 801332.0 179.10582 4276.0 183.117096 6990.0 185.132614 51186.0 187.147995 213006.0 189.163681 234009.0 191.179169 114251.0 193.158142 13757.0 195.141205 3307.0 195.174377 23612.0 197.132874 6469.0 199.147995 58749.0 201.16362 228292.0 203.179291 289312.0 205.193466 10067.0 207.174606 29459.0 211.148224 14613.0 213.163773 69396.0 215.142197 16730.0 215.179214 159237.0 217.195282 33141.0 219.139069 7278.0 219.174103 15640.0 221.190002 80367.0 225.163818 14672.0 227.179428 29359.0 229.158539 8131.0 229.195145 50545.0 231.211868 4363.0 233.15361 13263.0 233.189835 21256.0 235.169083 53008.0 235.205338 5084.0 239.179504 38169.0 241.165405 6355.0 241.194565 122048.0 243.21022 25022.0 245.152634 4144.0 247.168732 78891.0 249.184326 46095.0 253.194412 31106.0 255.209763 33979.0 259.168396 4927.0 261.184784 50121.0 263.201935 6965.0 265.962952 36645.0 267.210388 37155.0 269.225769 16149.0 271.240143 4809.0 273.184601 49090.0 275.200745 62634.0 281.22644 57525.0 283.241119 59074.0 287.201874 5686.0 289.216919 14926.0 295.242004 15139.0 297.258362 31876.0 299.199402 6967.0 299.235229 4689.0 301.215363 48821.0 309.219879 6106.0 309.25589 6554.0 311.237274 4710.0 313.216064 15211.0 315.232269 4142.0 321.258942 13445.0 327.232025 29201.0 329.246094 5259.0 339.267487 7257.0 341.247101 56348.0 343.26181 39694.0 349.289246 4624.0 355.264221 15796.0 357.27948 46881.0 369.277649 4117.0 381.279175 34177.0 391.335236 308588.0 401.315582 4260.0 409.346191 445867.0 419.330688 20900.0 425.678375 3838.0 437.340515 35527.0 451.356506 671308.0 454.141541 3495.0 469.367676 1400714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113496 PEPMASS=451.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2, 10>.0<5,9>.0<14,19>]henicosane-5-carboxylate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C31H48O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3 INCHIAUX=XXCPTCZYFSRIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113496 SCANS=11062 55.054409 13258.0 57.069889 17755.0 57.098492 3543.0 61.63026 3097.0 67.054573 35948.0 69.070213 49450.0 73.955772 3078.0 78.519417 4008.0 79.053993 16514.0 81.070129 158541.0 83.085747 42079.0 91.053978 12874.0 92.384941 3683.0 93.069862 73543.0 94.846848 3027.0 95.085609 376659.0 97.10099 26407.0 105.069832 52987.0 107.085472 187834.0 109.101158 243822.0 111.116112 21922.0 118.661011 3558.0 119.085571 95608.0 121.101151 202091.0 122.326538 3154.0 123.116837 77844.0 125.720978 3704.0 129.987244 3621.0 131.085663 28853.0 133.089691 6873.0 133.101074 128435.0 135.116806 104561.0 137.121002 5564.0 137.13237 137263.0 143.084427 11635.0 145.101105 60947.0 147.104294 3779.0 147.116776 116433.0 149.132446 114511.0 151.14827 33021.0 157.100494 17956.0 159.116684 61215.0 161.132477 83278.0 163.147964 117993.0 165.090881 3563.0 167.106415 3802.0 169.101166 8121.0 171.116241 54321.0 173.132477 81788.0 175.14801 192003.0 177.163635 445696.0 179.178711 4626.0 183.116791 13813.0 185.13237 69242.0 187.117783 3788.0 187.147949 173519.0 189.163544 443376.0 191.178864 87963.0 193.122269 3567.0 193.196152 6251.0 197.131302 15909.0 199.148239 77351.0 201.163757 172524.0 203.179291 301898.0 205.122208 5107.0 205.194351 15510.0 211.147263 20731.0 213.163559 76343.0 215.141174 13558.0 215.179184 208109.0 217.195023 66820.0 219.137634 5786.0 221.152054 4341.0 225.164322 24199.0 227.141006 4365.0 227.179016 36089.0 229.195114 51441.0 231.137253 7811.0 231.209915 5082.0 233.152832 21801.0 235.168869 28692.0 239.178818 81590.0 241.194519 138985.0 243.210052 32262.0 245.152649 12889.0 247.169434 49205.0 249.186066 6798.0 253.194687 55346.0 255.210068 54854.0 259.167999 20434.0 261.184174 28076.0 267.209961 64360.0 269.194122 5210.0 269.225616 30126.0 271.17041 5132.0 273.184875 59276.0 275.200409 53841.0 281.225952 73852.0 283.241455 6955.0 287.20047 23348.0 289.215576 6326.0 293.225952 5465.0 295.24173 46186.0 299.200348 24505.0 301.21579 63571.0 307.242462 17087.0 313.215851 46631.0 315.231201 6210.0 321.256958 7973.0 327.230621 34712.0 329.247406 5490.0 335.27359 13827.0 341.246643 63598.0 343.261383 4843.0 349.288666 11803.0 355.263031 49049.0 367.26239 4922.0 381.277618 7863.0 391.335266 735503.0 395.293976 4843.0 401.31955 4076.0 409.309174 3869.0 419.3302 47724.0 451.188934 116131.0 451.356476 1902167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113497 PEPMASS=390.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H21N3O4/c26-20(23-16-6-2-1-3-7-16)15-25-19-9-5-4-8-17(19)18(14-21(25)27)22(28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,26) INCHIAUX=QXWMHIPWXLLFJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113497 SCANS=11063 64.991043 2832.0 67.602119 2519.0 73.968002 3518.0 73.983002 3105.0 86.024979 4839.0 86.061119 171944.0 92.050552 66440.0 98.718872 2657.0 104.30722 4027.0 116.050621 3961.0 128.050644 154769.0 128.061234 6599.0 130.066559 35433.0 142.066422 4580.0 144.045471 27528.0 146.061447 2962.0 151.927933 2738.0 156.045547 34397.0 156.082214 12573.0 157.053375 117416.0 158.006226 2851.0 158.009293 3667.0 158.025131 48165.0 158.061111 96479.0 172.040649 66630.0 174.056076 51586.0 176.035446 27125.0 183.092819 5880.0 184.040436 455446.0 185.048096 32654.0 202.051361 96300.0 228.101334 3764.0 229.073166 6598.0 229.098099 118357.0 243.114487 62980.0 245.093887 27521.0 257.093323 267467.0 261.040253 2971.0 271.109039 563533.0 273.088257 169958.0 273.121796 5540.0 297.088165 303518.0 334.681061 3165.0 390.14621 2243258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113498 PEPMASS=392.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H21N3O4/c26-20(23-16-6-2-1-3-7-16)15-25-19-9-5-4-8-17(19)18(14-21(25)27)22(28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,26) INCHIAUX=QXWMHIPWXLLFJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113498 SCANS=11064 51.989559 2138.0 55.268929 2243.0 74.556961 2488.0 94.954071 2410.0 100.075508 15102.0 110.064621 2352.0 114.054672 15656.0 186.055359 13397.0 217.31337 2234.0 227.116592 5215.0 241.952286 2971.0 243.113693 4996.0 259.107666 48983.0 268.045166 2681.0 271.107208 280444.0 299.10199 805889.0 312.131561 4079.0 351.187958 18275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113499 PEPMASS=436.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H21N3O4/c26-20(23-16-6-2-1-3-7-16)15-25-19-9-5-4-8-17(19)18(14-21(25)27)22(28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,26) INCHIAUX=QXWMHIPWXLLFJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113499 SCANS=11065 58.111439 2439.0 68.687424 2303.0 86.060989 21063.0 92.050323 2978.0 100.134552 2502.0 128.050613 15047.0 132.077515 2634.0 143.778854 2877.0 157.053482 12462.0 158.06105 12641.0 172.040329 3596.0 174.055542 3395.0 184.040329 42601.0 185.048553 3204.0 202.050385 2972.0 208.271988 6854.0 229.098618 5027.0 237.432266 2542.0 243.114365 11504.0 257.092712 18467.0 271.109283 50297.0 273.088196 5693.0 297.088043 26210.0 390.146332 435202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113500 PEPMASS=414.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-phenylacetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H21N3O4/c26-20(23-16-6-2-1-3-7-16)15-25-19-9-5-4-8-17(19)18(14-21(25)27)22(28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,26) INCHIAUX=QXWMHIPWXLLFJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113500 SCANS=11066 56.577492 2605.0 56.71521 2660.0 60.538872 2461.0 66.666542 3153.0 92.378563 2958.0 118.552856 2621.0 118.648537 2808.0 118.658821 3505.0 271.10379 4338.0 329.087982 4482.0 335.098175 4289.0 367.614838 2976.0 373.170807 3491.0 374.15033 5111.0 396.131165 11508.0 414.141693 3890060.0 414.641876 5366.0 429.236542 2913.0 432.152313 4507.0 436.125183 3859.0 438.36319 3095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113501 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,3-butanedione CollisionEnergy:102040" [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C(C)=O INCHI=InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 INCHIAUX=QSJXEFYPDANLFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113501 SCANS=11067 53.900421 25627.0 81.034439 347133.0 83.050133 4138414.0 99.243057 25636.0 101.060944 4257807.0 127.040314 277508.0 145.050827 1558261.0 148.670959 27644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113502 PEPMASS=488.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H23Cl2NO5/c1-15-22(25(30)33-13-12-31-2)18-14-20(29)16-6-3-4-7-17(16)24(18)28(15)10-11-32-21-9-5-8-19(26)23(21)27/h3-9,14,29H,10-13H2,1-2H3 INCHIAUX=NSOYGTWILXAJPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113502 SCANS=11068 54.40353 2473.0 55.240311 2445.0 62.98251 2639.0 66.212601 2604.0 73.952599 3341.0 104.278481 3959.0 130.83342 2954.0 153.009811 3238.0 154.017227 6737.0 188.986542 21649.0 208.077194 5023.0 209.46376 4288.0 222.091064 14103.0 223.062302 116294.0 223.09848 31080.0 224.07048 41095.0 236.070389 59476.0 250.085632 317229.0 251.0923 20629.0 303.206116 3332.0 412.049255 2202485.0 414.046234 18994.0 488.098083 83898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113503 PEPMASS=510.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H23Cl2NO5/c1-15-22(25(30)33-13-12-31-2)18-14-20(29)16-6-3-4-7-17(16)24(18)28(15)10-11-32-21-9-5-8-19(26)23(21)27/h3-9,14,29H,10-13H2,1-2H3 INCHIAUX=NSOYGTWILXAJPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113503 SCANS=11069 67.668327 3251.0 82.395988 2938.0 87.748688 2523.0 116.114311 2773.0 177.405807 3328.0 250.086655 3696.0 269.462677 3078.0 334.063202 3789.0 341.294739 3379.0 412.04541 4838.0 414.047668 3639.0 452.048492 4960.0 464.102417 3195.0 510.083496 2622583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113504 PEPMASS=486.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H23Cl2NO5/c1-15-22(25(30)33-13-12-31-2)18-14-20(29)16-6-3-4-7-17(16)24(18)28(15)10-11-32-21-9-5-8-19(26)23(21)27/h3-9,14,29H,10-13H2,1-2H3 INCHIAUX=NSOYGTWILXAJPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113504 SCANS=11070 66.75341 3102.0 138.269028 2714.0 141.32814 2702.0 146.96106 3642.0 157.425171 2732.0 160.956619 553006.0 194.060776 24584.0 195.068588 16235.0 210.056824 3040.0 221.083359 3187.0 221.407394 3119.0 222.09108 3456.0 223.06543 3834.0 233.048874 3415.0 238.051453 22524.0 239.058731 15515.0 266.082214 15469.0 296.092743 2930.0 297.100433 526230.0 298.104248 3325.0 324.124451 87602.0 486.087921 517735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113505 PEPMASS=532.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H23Cl2NO5/c1-15-22(25(30)33-13-12-31-2)18-14-20(29)16-6-3-4-7-17(16)24(18)28(15)10-11-32-21-9-5-8-19(26)23(21)27/h3-9,14,29H,10-13H2,1-2H3 INCHIAUX=NSOYGTWILXAJPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113505 SCANS=11071 52.1469 2524.0 57.505371 2309.0 65.280769 2305.0 72.42099 2313.0 73.711197 2368.0 77.015297 2435.0 82.405022 3585.0 129.145538 2680.0 142.142059 2578.0 157.987274 3026.0 160.956573 24220.0 190.264236 2628.0 212.722305 3251.0 297.100891 28969.0 324.12323 3169.0 486.087921 62285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113506 PEPMASS=407.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHEMBL4752698 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18+,19-/m1/s1 INCHIAUX=FIHJKUPKCHIPAT-AXFKQHSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113506 SCANS=11072 71.049683 2989.0 76.477837 2553.0 81.069809 10798.0 83.048927 4212.0 93.069809 17289.0 95.048866 3640.0 95.085587 5336.0 103.259872 2605.0 105.070091 20280.0 107.085243 17099.0 109.064407 3790.0 109.100731 2622.0 111.976791 2606.0 119.085091 11492.0 121.063988 3246.0 121.101013 11078.0 123.004417 3691.0 123.080276 3542.0 125.095032 3506.0 130.07785 2805.0 131.085236 4108.0 133.101074 11133.0 135.11673 12636.0 141.003082 3304.0 141.015717 92436.0 145.101135 54828.0 147.115967 3077.0 149.095551 6078.0 151.111862 5850.0 161.094666 4802.0 161.132019 10788.0 163.111572 175247.0 173.096298 3784.0 183.026321 10776.0 189.12825 4181.0 191.105835 4089.0 192.820892 2822.0 201.801392 2751.0 203.142639 10466.0 207.138046 21969.0 221.152634 36204.0 229.118912 12714.0 239.163254 11388.0 243.135147 132443.0 247.129791 16118.0 250.430649 2765.0 261.14566 904442.0 289.140564 160141.0 289.177307 4552.0 335.322723 3075.0 361.162109 64509.0 362.090118 3238.0 392.698639 3055.0 407.16684 448131.0 407.218445 15420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113507 PEPMASS=383.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SCHEMBL4752698 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18+,19-/m1/s1 INCHIAUX=FIHJKUPKCHIPAT-AXFKQHSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113507 SCANS=11073 52.733139 2032.0 57.034359 3515.0 57.089611 2070.0 61.584919 2142.0 65.131401 2054.0 71.013412 12912.0 73.029099 17118.0 82.405983 2949.0 85.029053 4719.0 92.384789 2974.0 97.065498 2378.0 99.008957 18013.0 101.024246 3788.0 110.024719 2295.0 115.003563 46030.0 117.019127 26652.0 157.987106 2682.0 178.947296 2528.0 239.86113 2357.0 259.170013 2751.0 277.180145 2924.0 301.720703 2238.0 310.329712 2544.0 321.171478 11174.0 339.182495 5718.0 365.15976 19991.0 383.170837 179534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113508 PEPMASS=254.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[N-(2-nitrophenyl)carbamoyl]amino}propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5/c1-6(9(14)15)11-10(16)12-7-4-2-3-5-8(7)13(17)18/h2-6H,1H3,(H,14,15)(H2,11,12,16) INCHIAUX=XSCVYCGATHCQFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113508 SCANS=11074 50.714218 2782.0 52.34325 2738.0 53.769341 2526.0 66.034752 2503.0 70.029091 3514.0 70.372124 2806.0 74.837067 2848.0 78.034233 6116.0 80.013496 29949.0 82.390762 3216.0 83.844513 2773.0 88.039581 250276.0 90.055199 478414.0 91.041862 262174.0 92.049927 6284.0 93.057983 4265.0 103.029129 19127.0 116.034477 6619.0 121.039757 1290074.0 122.047539 80139.0 139.050308 6249698.0 140.994904 3887.0 158.970108 4199.0 165.028793 22176.0 180.07782 3989.0 208.07103 15900.0 219.478012 4307.0 227.675949 2854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113509 PEPMASS=252.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[N-(2-nitrophenyl)carbamoyl]amino}propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5/c1-6(9(14)15)11-10(16)12-7-4-2-3-5-8(7)13(17)18/h2-6H,1H3,(H,14,15)(H2,11,12,16) INCHIAUX=XSCVYCGATHCQFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113509 SCANS=11075 60.650249 2168.0 71.008942 5183.0 71.013512 238019.0 88.040199 324911.0 92.380882 3424.0 104.291977 4148.0 107.037262 12196.0 113.934738 3985.0 114.019547 3963550.0 122.644279 2900.0 136.216476 2764.0 137.035446 959690.0 185.402832 3436.0 209.853134 10593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113510 PEPMASS=505.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[N-(2-nitrophenyl)carbamoyl]amino}propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5/c1-6(9(14)15)11-10(16)12-7-4-2-3-5-8(7)13(17)18/h2-6H,1H3,(H,14,15)(H2,11,12,16) INCHIAUX=XSCVYCGATHCQFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113510 SCANS=11076 50.574741 2576.0 55.86031 2384.0 70.949402 3365.0 71.01358 40753.0 78.559067 2763.0 82.403198 3840.0 88.040222 57699.0 104.290398 3739.0 114.019737 1348382.0 125.214417 2829.0 134.728195 2807.0 137.035904 94009.0 157.978928 3654.0 209.108276 11639.0 252.062836 484161.0 276.858582 2913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113511 PEPMASS=276.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[N-(2-nitrophenyl)carbamoyl]amino}propanoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5/c1-6(9(14)15)11-10(16)12-7-4-2-3-5-8(7)13(17)18/h2-6H,1H3,(H,14,15)(H2,11,12,16) INCHIAUX=XSCVYCGATHCQFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113511 SCANS=11077 55.216999 2605.0 58.900921 2003.0 73.948029 2406.0 75.323273 2551.0 79.297211 2275.0 80.638763 2498.0 82.393402 2928.0 92.371948 2597.0 94.621696 2459.0 96.472527 2192.0 99.987541 3230.0 112.036987 588886.0 119.860123 2299.0 139.049957 2489.0 157.563812 2116.0 159.064743 3181.0 161.032501 4972.0 187.011322 10127.0 208.883255 10801.0 211.983719 5596.0 226.893311 16555.0 229.994781 5592.0 252.87265 39485.0 252.977478 18451.0 257.400299 2299.0 263.198212 2352.0 266.951752 2537.0 271.053711 2401.0 275.888855 9641.0 276.05896 245973.0 276.94812 2398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113512 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1OC INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-5-10(24-2)11(6-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JCEQIKSJQWUGLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113512 SCANS=11078 62.31675 3164.0 66.13105 2885.0 69.812653 3196.0 69.817467 2763.0 81.637352 2911.0 82.402496 4042.0 82.506821 2787.0 84.959099 2997.0 85.436951 2599.0 91.640404 2786.0 92.38237 3574.0 108.749672 2859.0 136.075897 3350.0 148.039429 12389.0 149.044876 4737.0 151.061401 15340.0 162.054901 30337.0 163.062592 197772.0 164.069733 3118.0 166.086487 24224.0 168.242599 3512.0 176.070694 17738.0 177.078339 56997.0 181.017624 221272.0 183.032181 4046.0 194.08075 21180.0 195.033432 1183489.0 213.044586 7185.0 223.028229 6527030.0 223.893585 3763.0 224.031921 4400.0 236.059937 5876.0 327.078735 5292.0 358.096313 22768.0 376.106781 723335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113513 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1OC INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-5-10(24-2)11(6-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JCEQIKSJQWUGLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113513 SCANS=11079 73.968437 2822.0 79.030113 6156.0 82.416367 3532.0 149.046844 325166.0 152.028931 13970.0 165.042007 4841.0 176.035934 2653.0 179.003601 4526.0 180.0112 439954.0 181.019028 176065.0 181.037338 5603.0 193.018906 16811.0 193.99176 19177.0 195.03479 102622.0 208.008087 13141.0 209.015228 45529.0 221.013992 72246.0 224.038742 54277.0 270.063721 10660.0 285.087158 20556.0 300.110107 47498.0 331.0867 2959.0 374.092804 823205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113514 PEPMASS=398.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1OC INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-5-10(24-2)11(6-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JCEQIKSJQWUGLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113514 SCANS=11080 73.957367 5202.0 77.142242 2904.0 83.252617 3439.0 92.38327 3224.0 111.767693 2983.0 135.820999 3152.0 173.043045 19866.0 192.374741 3731.0 204.007446 168728.0 205.015366 36556.0 213.038071 6304.0 217.014801 4880.0 245.009476 83015.0 259.34848 3240.0 354.062378 14205.0 382.056671 46890.0 383.066437 12705.0 397.580383 12490.0 398.088959 6488023.0 417.544006 3170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113515 PEPMASS=426.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=GMBIVPHMCZJZKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113515 SCANS=11081 80.214706 3145.0 212.081833 65351.0 213.089981 26850.0 216.059525 5107.0 220.59317 3393.0 230.038422 63275.0 238.085007 4335.0 244.053543 568737.0 257.048645 154042.0 262.064636 42097.0 271.064392 1550559.0 299.059296 5250786.0 300.409485 4379.0 302.395813 3979.0 303.211334 3542.0 317.253632 3365.0 330.90799 3954.0 350.285248 3677.0 377.85968 3240.0 408.066284 5912.0 426.07785 827492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113516 PEPMASS=424.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=GMBIVPHMCZJZKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113516 SCANS=11082 50.466721 2778.0 53.859989 2842.0 57.975189 28809.0 65.014061 25071.0 65.99823 27411.0 68.013748 5703.0 78.154083 2641.0 84.990562 3284.0 92.025436 45944.0 92.375488 4172.0 93.009262 4704.0 103.991852 2877.0 106.295311 3060.0 107.423218 2981.0 107.733757 2784.0 122.102364 3084.0 151.007187 5560.0 155.061432 342652.0 162.001816 168485.0 164.998749 83844.0 169.983505 45275.0 174.487061 2999.0 182.071762 4405.0 186.846832 3156.0 187.033188 4286.0 197.05896 6701.0 197.97847 576644.0 198.067383 12462.0 208.517258 12790.0 225.078079 894504.0 228.059692 12714.0 236.070526 4193.0 240.089035 4989.0 241.072983 31958.0 255.0345 31442.0 255.088425 3562.0 256.042236 404728.0 257.05011 379978.0 257.081543 6435.0 269.050385 36485.0 271.065704 142616.0 297.044617 92641.0 303.237732 5708.0 329.322662 3082.0 350.081146 257185.0 366.060883 3630.0 381.057281 3742.0 422.550476 3430.0 424.063934 1999460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113517 PEPMASS=448.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=GMBIVPHMCZJZKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113517 SCANS=11083 54.795139 2772.0 66.731567 2844.0 77.290413 2666.0 105.069603 2979.0 156.299194 2877.0 176.081955 3109.0 237.18541 3209.0 244.053162 3832.0 249.073746 20616.0 271.064178 3482.0 279.030762 59029.0 280.03775 56369.0 299.059601 14064.0 313.074127 4505.0 321.04245 15520.0 445.609589 3798.0 447.55127 62622.0 448.059723 4110214.0 450.536652 3921.0 459.522675 3294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113518 PEPMASS=283.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-3-yl ac etate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CC(n2cc(C)c(O)nc2=O)OC1CO INCHI=InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18) INCHIAUX=IRFKBRPHBYCMQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113518 SCANS=11084 54.20797 2083.0 56.578899 2913.0 59.013401 546460.0 74.915611 2885.0 92.383057 3018.0 104.294273 2902.0 118.665222 2669.0 122.061127 4332.0 125.035698 34708.0 130.132767 1965.0 145.376648 2439.0 150.056351 19456.0 152.978531 5311.0 158.950378 2550.0 180.067261 3278.0 193.062103 61441.0 223.072662 932051.0 283.093658 172938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113519 PEPMASS=307.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-3-yl ac etate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CC(n2cc(C)c(O)nc2=O)OC1CO INCHI=InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18) INCHIAUX=IRFKBRPHBYCMQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113519 SCANS=11085 60.28587 2597.0 64.016296 4207.0 67.411293 3401.0 69.033913 11345.0 82.390373 4128.0 83.010727 116127.0 84.044701 14859.0 86.638222 2897.0 89.018356 2807.0 94.093758 3150.0 99.044228 6517.0 100.047241 2652.0 104.276062 2948.0 114.649094 3040.0 121.026108 93413.0 123.034172 2808.0 141.969315 2943.0 149.032318 1291098.0 157.95607 3087.0 167.043137 14269.0 181.030243 4965.0 181.047348 94154.0 190.058838 6385.0 210.387466 4317.0 216.989426 3654.0 225.97374 3419.0 247.068909 5485.0 307.089996 5255475.0 325.099609 3707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113520 PEPMASS=285.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-3-yl ac etate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CC(n2cc(C)c(O)nc2=O)OC1CO INCHI=InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18) INCHIAUX=IRFKBRPHBYCMQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113520 SCANS=11086 56.483971 2189.0 61.029099 4789.0 66.086418 2239.0 66.200127 3367.0 69.034027 425255.0 69.221382 2328.0 70.622711 2778.0 72.937477 2307.0 73.940727 2643.0 74.295143 2448.0 75.659554 2646.0 80.714172 2533.0 81.033913 75783.0 99.044281 580452.0 110.023827 9925.0 127.050377 656377.0 159.065247 12905.0 203.705734 2329.0 225.086227 10322.0 234.702026 2346.0 243.978073 3378.0 262.010986 2551.0 285.101624 2509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113521 PEPMASS=329.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-3-yl ac etate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CC(n2cc(C)c(O)nc2=O)OC1CO INCHI=InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18) INCHIAUX=IRFKBRPHBYCMQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113521 SCANS=11087 59.013451 57204.0 59.016449 3242.0 62.645081 2551.0 90.933594 5195.0 92.386597 2571.0 104.293503 3506.0 142.484497 2078.0 146.922363 2280.0 154.504089 2436.0 192.929153 12235.0 193.06337 2600.0 223.07225 110342.0 283.093445 162986.0 328.837952 3002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113522 PEPMASS=461.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H22N4O3/c29-16-19-6-5-9-22(14-19)30-26(33)18-32-25-11-4-3-10-23(25)24(15-27(32)34)28(35)31-13-12-20-7-1-2-8-21(20)17-31/h1-11,14-15H,12-13,17-18H2,(H,30,33) INCHIAUX=PUDVSHCFXDYYCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113522 SCANS=11088 53.113121 2500.0 60.558949 2628.0 69.890694 2431.0 92.409981 3350.0 112.98645 3666.0 116.050781 4370.0 117.045982 94782.0 128.050613 46878.0 130.066086 31163.0 132.044952 3587.0 142.066299 34149.0 144.045212 13285.0 146.061157 3145.0 156.045746 4724.0 157.053253 17382.0 158.02597 3376.0 158.061127 48467.0 162.318832 2572.0 168.046127 6467.0 172.040863 4814.0 174.054321 2605.0 178.438034 2899.0 184.040604 41501.0 186.056183 189664.0 209.69397 8084.0 238.665176 3027.0 238.691177 2576.0 265.930634 2661.0 271.12674 4392.0 275.119415 4854.0 287.118103 4249.0 299.118469 5715.0 303.113983 82076.0 315.114288 5313.0 317.129028 48559.0 319.108643 4481.0 343.108582 55608.0 362.79245 2888.0 461.162415 1254587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113523 PEPMASS=463.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H22N4O3/c29-16-19-6-5-9-22(14-19)30-26(33)18-32-25-11-4-3-10-23(25)24(15-27(32)34)28(35)31-13-12-20-7-1-2-8-21(20)17-31/h1-11,14-15H,12-13,17-18H2,(H,30,33) INCHIAUX=PUDVSHCFXDYYCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113523 SCANS=11089 82.418053 3735.0 105.069153 4603.0 117.06971 4992.0 130.065155 48398.0 132.080673 345758.0 146.059189 3160.0 146.096115 100081.0 150.846298 3102.0 156.043991 4841.0 158.059875 281621.0 160.0755 67640.0 186.054703 245436.0 199.049896 4871.0 212.056808 4305.0 247.814438 2870.0 261.139618 3263.0 271.121826 13406.0 273.138214 31314.0 289.134125 33063.0 305.127686 285796.0 314.28125 3216.0 317.127777 864540.0 345.122772 3469637.0 358.15329 34461.0 440.751038 3313.0 463.175415 356105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113524 PEPMASS=485.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H22N4O3/c29-16-19-6-5-9-22(14-19)30-26(33)18-32-25-11-4-3-10-23(25)24(15-27(32)34)28(35)31-13-12-20-7-1-2-8-21(20)17-31/h1-11,14-15H,12-13,17-18H2,(H,30,33) INCHIAUX=PUDVSHCFXDYYCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113524 SCANS=11090 50.178749 2639.0 54.836811 3083.0 104.31707 2827.0 120.466637 2483.0 120.848923 2756.0 135.830078 2416.0 146.703751 3120.0 158.020828 2967.0 354.084625 127830.0 426.11496 3441.0 485.157837 1560941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113525 PEPMASS=497.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H22N4O3/c29-16-19-6-5-9-22(14-19)30-26(33)18-32-25-11-4-3-10-23(25)24(15-27(32)34)28(35)31-13-12-20-7-1-2-8-21(20)17-31/h1-11,14-15H,12-13,17-18H2,(H,30,33) INCHIAUX=PUDVSHCFXDYYCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113525 SCANS=11091 50.115841 2514.0 59.22403 2587.0 62.033451 2603.0 82.433708 3081.0 104.329826 3720.0 117.045891 25840.0 126.375076 2681.0 128.050537 4904.0 130.065384 2556.0 142.06633 10375.0 158.061569 5162.0 184.04097 6261.0 186.055878 58181.0 186.073181 3787.0 210.344772 5161.0 303.113831 13435.0 309.201233 2786.0 315.114441 4165.0 317.13089 13597.0 343.108521 11938.0 461.162445 481236.0 496.989258 2994.0 497.138428 24296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113526 PEPMASS=364.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl](1-methyl-4-nitropyrazol -5-yl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1ncc([N+](=O)[O-])c1C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C14H15N5O7/c1-17-12(11(6-15-17)19(25)26)14(22)16-10(7-20)13(21)8-2-4-9(5-3-8)18(23)24/h2-6,10,13,20-21H,7H2,1H3,(H,16,22) INCHIAUX=RMYZXERTCMAOJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113526 SCANS=11092 54.582958 2308.0 61.987911 27102.0 78.034447 13355.0 84.008759 23091.0 86.024048 2959.0 91.018806 10583.0 92.39827 2584.0 93.034081 4061.0 99.020119 5610.0 108.021767 32325.0 109.02951 3470.0 119.013779 4991.0 121.029427 257638.0 122.024696 53536.0 126.03054 13085.0 137.024734 2935.0 138.019592 16167.0 150.019577 20029.0 151.027451 345509.0 152.035309 198656.0 152.04689 3794.0 165.04187 3883.0 166.01442 80400.0 179.046021 5476.0 194.04628 4884.0 194.330658 2979.0 207.041351 17806.0 237.051407 194655.0 295.905579 3319.0 364.089539 163846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113527 PEPMASS=400.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl](1-methyl-4-nitropyrazol -5-yl)carboxamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1ncc([N+](=O)[O-])c1C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C14H15N5O7/c1-17-12(11(6-15-17)19(25)26)14(22)16-10(7-20)13(21)8-2-4-9(5-3-8)18(23)24/h2-6,10,13,20-21H,7H2,1H3,(H,16,22) INCHIAUX=RMYZXERTCMAOJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113527 SCANS=11093 51.969959 2374.0 55.67329 2536.0 61.987991 2310.0 73.80629 2166.0 77.454521 2447.0 84.009171 2975.0 104.307732 3119.0 108.022034 2496.0 121.029404 62560.0 122.02475 15041.0 136.242813 3023.0 137.05603 2308.0 150.019714 5410.0 150.790314 2960.0 151.027313 83072.0 151.852081 2440.0 152.02153 3656.0 152.035172 86720.0 166.014771 24253.0 194.046097 2653.0 207.041061 2742.0 208.799469 10510.0 208.819611 2960.0 221.759628 2583.0 237.051392 83516.0 275.038513 2447.0 364.0896 308874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113528 PEPMASS=181.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-ethoxy-3-methoxybenzaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1c(C=O)cccc1OC INCHI=InChI=1S/C10H12O3/c1-3-13-10-8(7-11)5-4-6-9(10)12-2/h4-7H,3H2,1-2H3 INCHIAUX=DMPUNCUVRGJYGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113528 SCANS=11094 56.045441 2440.0 56.965141 17615.0 60.546009 2281.0 65.039032 51902.0 69.383018 3067.0 70.942207 16727.0 73.957413 3236.0 79.054497 4237.0 81.070099 12260.0 82.787178 2525.0 83.52372 2392.0 84.959976 2928.0 93.033707 197392.0 93.06974 3700.0 97.99128 3539.0 98.975571 4955.0 98.994713 4335.0 107.049202 16119.0 109.065132 17153.0 110.036346 94619.0 111.044167 418415.0 111.968193 24330.0 116.971893 21783.0 116.986 5162.0 121.064713 16384.0 125.059837 1161678.0 125.924492 2379.0 125.972572 2783.0 129.978653 5979.0 134.059952 18194.0 134.996521 5363.0 135.080307 12200.0 137.059814 445636.0 139.962982 11933.0 139.987869 13626.0 148.961243 3210.0 153.054733 1308083.0 157.974289 14546.0 163.07547 17454.0 180.988678 2446.0 181.087555 58911.0 181.121902 14458.0 275.891022 2689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113529 PEPMASS=428.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15F2N5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=SUNMLZFFYMQMGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113529 SCANS=11095 54.68758 3554.0 56.3311 2769.0 57.417641 2929.0 57.78133 3093.0 67.598106 3264.0 73.946167 3443.0 82.391808 3724.0 109.122032 3599.0 118.06472 4099.0 148.26767 3288.0 162.037369 4081.0 189.04863 4497.0 190.0298 3628.0 212.081421 85175.0 213.089066 36505.0 216.059677 6296.0 218.892822 4323.0 220.60817 3918.0 230.03804 72183.0 231.08847 5123.0 238.084518 7213.0 244.05336 736102.0 257.048492 182756.0 262.033966 5220.0 262.063385 51917.0 270.997009 9972.0 271.028595 9882.0 271.064117 1950321.0 299.059021 6342525.0 395.141846 14324.0 410.083893 4542.0 428.097534 1275943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113530 PEPMASS=426.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15F2N5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=SUNMLZFFYMQMGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113530 SCANS=11096 65.013847 9615.0 65.998039 5730.0 70.447227 2632.0 70.96225 2957.0 82.39341 2600.0 90.644699 2672.0 92.025162 17928.0 92.376694 2973.0 106.244003 3114.0 136.020355 19462.0 136.20433 4273.0 151.997406 4395.0 152.207138 3103.0 155.061523 131950.0 167.018921 13619.0 172.003845 17963.0 179.992477 70311.0 195.989212 2784.0 198.06749 5820.0 199.124603 5088.0 199.998917 196367.0 200.020126 6852.0 213.102158 3487.0 225.078308 537581.0 227.966644 3443.0 228.060043 3603.0 240.063004 2857.0 241.07373 37872.0 255.035248 3646.0 256.04245 219704.0 257.050293 163849.0 264.066193 3121.0 269.050293 27958.0 271.066437 62364.0 273.022858 2717.0 295.089386 4585.0 296.524902 2915.0 297.008972 5521.0 297.04541 109747.0 332.094666 6066.0 352.101379 80177.0 357.923462 26672.0 380.141571 90800.0 406.077972 222087.0 426.084442 900153.0 434.794189 2744.0 566.697449 2888.0 568.708557 3436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113531 PEPMASS=450.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15F2N5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=SUNMLZFFYMQMGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113531 SCANS=11097 73.940727 2953.0 92.362839 3953.0 198.526978 2705.0 221.491058 3954.0 249.073578 29229.0 279.029938 68782.0 280.038696 79707.0 317.059998 3699.0 321.040497 12980.0 433.26947 3518.0 444.348114 3213.0 450.079742 5186829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113532 PEPMASS=357.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monoolein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- INCHIAUX=RZRNAYUHWVFMIP-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113532 SCANS=11098 55.05497 190958.0 57.03426 100768.0 57.070629 289150.0 60.535351 30954.0 67.054993 446051.0 69.070663 671731.0 71.086159 284195.0 75.044922 40248.0 79.054947 226487.0 81.070557 778309.0 83.086159 630460.0 85.101624 193348.0 93.070412 296396.0 95.086067 881560.0 97.065338 329631.0 97.101677 401782.0 107.08609 392171.0 109.101593 562662.0 111.080879 118081.0 111.11747 236991.0 121.101486 1009362.0 123.116959 265357.0 125.096321 53205.0 125.132607 37414.0 129.091553 42617.0 135.116882 859661.0 137.132751 156854.0 139.11232 115228.0 149.132446 484545.0 151.147781 181815.0 153.127365 50207.0 157.122498 31295.0 157.158447 27890.0 159.783752 27671.0 163.1483 266363.0 165.163925 166260.0 167.142288 50345.0 177.164322 140474.0 181.158966 34164.0 188.479904 26557.0 191.179886 100221.0 195.173615 35942.0 199.169403 28883.0 209.190109 42903.0 211.557587 33968.0 213.185883 41389.0 247.241974 2022580.0 255.735077 29134.0 265.252563 2946445.0 266.965942 28427.0 283.263184 674052.0 339.242096 53451.0 339.289337 1687072.0 357.156799 52796.0 357.299774 997433.0 379.019958 28294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113533 PEPMASS=339.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monoolein CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- INCHIAUX=RZRNAYUHWVFMIP-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113533 SCANS=11099 53.039268 12466.0 55.052189 16380.0 55.054951 298893.0 57.034168 284600.0 57.070591 288970.0 67.054909 354325.0 69.070518 816188.0 71.049683 34834.0 71.086197 222679.0 72.894371 9465.0 73.955299 9894.0 79.054871 111093.0 81.07048 540738.0 83.049606 16469.0 83.086113 619837.0 85.065193 36014.0 85.101837 114919.0 93.070374 191540.0 95.085999 622876.0 97.065193 98242.0 97.101593 481546.0 99.080627 18054.0 107.085823 154405.0 109.092987 11413.0 109.10144 337029.0 111.080963 99101.0 111.117287 135430.0 113.096764 12327.0 115.07576 12523.0 119.085587 9185.0 121.101357 354786.0 121.111328 11362.0 123.117157 133285.0 125.095947 47978.0 125.133018 16938.0 127.282173 9492.0 129.091202 10661.0 135.116867 297042.0 137.132462 49590.0 137.441147 8674.0 139.111526 51219.0 149.132294 155088.0 151.147949 52580.0 153.127228 49633.0 163.147812 81297.0 165.163498 43166.0 167.143829 12056.0 177.163742 46781.0 191.179657 11699.0 191.669205 9764.0 247.24176 259659.0 264.218536 10935.0 265.252502 742723.0 283.262756 11889.0 316.044098 10514.0 323.430267 10657.0 337.677704 13026.0 339.289093 6953165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113534 PEPMASS=403.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-{(1E)-2-[4-(4-methylpiperazinyl)-3-nitrophenyl]vinyl}-5-nitropyrimidine-2,4- diol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCN(c2ccc(C=Cc3nc(O)nc(O)c3[N+](=O)[O-])cc2[N+](=O)[O-])CC1 INCHI=InChI=1S/C17H18N6O6/c1-20-6-8-21(9-7-20)13-5-3-11(10-14(13)22(26)27)2-4-12-15(23(28)29)16(24)19-17(25)18-12/h2-5,10H,6-9H2,1H3,(H2,18,19,24,25)/b4-2+ INCHIAUX=WKRPMJFFYWUCQE-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113534 SCANS=11100 53.88084 2754.0 56.049931 11120.0 57.3778 2604.0 58.065601 367110.0 64.657013 2635.0 67.079323 2474.0 70.06559 38234.0 70.500519 3043.0 74.060211 2764.0 85.075867 4787.0 86.060257 325473.0 111.436142 2886.0 113.071198 3859.0 129.225174 2741.0 145.076202 2917.0 147.054962 5356.0 159.055099 6563.0 160.063202 3058.0 170.071335 5392.0 171.056778 3225.0 173.071564 3642.0 184.08606 3331.0 186.067581 3672.0 198.064713 3238.0 200.080292 3599.0 202.097 6052.0 211.1091 2747.0 212.081314 6115.0 212.213837 5459.0 214.097061 13408.0 216.113464 17081.0 225.113022 36548.0 227.128403 19132.0 232.74118 3444.0 237.113052 15427.0 239.129196 44916.0 250.117874 18031.0 253.071365 6600.0 255.123901 12819.0 265.07312 3917.0 266.08017 4240.0 267.087769 3283.0 273.134735 54238.0 279.089325 10755.0 279.124664 3896.0 280.086487 3475.0 280.119202 5826.0 282.134186 6406.0 296.078094 4089.0 308.11319 11536.0 310.128845 3215.0 316.14151 7080.0 317.124115 3435.0 322.129028 46919.0 323.126648 6516.0 326.086578 4563.0 345.069458 4353.0 355.113983 6512.0 356.133087 12619.0 369.128998 51906.0 403.135529 3135895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113535 PEPMASS=401.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-{(1E)-2-[4-(4-methylpiperazinyl)-3-nitrophenyl]vinyl}-5-nitropyrimidine-2,4- diol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCN(c2ccc(C=Cc3nc(O)nc(O)c3[N+](=O)[O-])cc2[N+](=O)[O-])CC1 INCHI=InChI=1S/C17H18N6O6/c1-20-6-8-21(9-7-20)13-5-3-11(10-14(13)22(26)27)2-4-12-15(23(28)29)16(24)19-17(25)18-12/h2-5,10H,6-9H2,1H3,(H2,18,19,24,25)/b4-2+ INCHIAUX=WKRPMJFFYWUCQE-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113535 SCANS=11101 61.14555 2463.0 68.702744 2734.0 73.042168 2821.0 73.969513 2834.0 82.413673 2944.0 85.004021 2533.0 95.832039 2525.0 98.203552 3164.0 104.305077 3746.0 109.00444 12562.0 124.999229 10635.0 136.23436 3471.0 141.405746 2410.0 149.19075 2679.0 163.63269 2592.0 220.687424 3611.0 285.064941 3201.0 328.330933 2798.0 354.1203 31698.0 358.933258 2560.0 401.121216 1668939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113536 PEPMASS=511.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1,2,3,4-tetrahydrobeta-car boline-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C32H34N2O4/c1-37-28-16-15-21(17-22(28)19-38-29-14-8-6-11-23(29)20-9-3-2-4-10-20)30-31-25(18-27(34-30)32(35)36)24-12-5-7-13-26(24)33-31/h5-8,11-17,20,27,30,33-34H,2-4,9-10,18-19H2,1H3,(H,35,36) INCHIAUX=BCGIWCUTZNLMGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113536 SCANS=11102 63.40554 4377.0 74.023804 23457.0 77.211823 4313.0 81.069656 5579.0 91.054222 8752.0 93.069839 8132.0 95.049156 49091.0 105.069839 23837.0 106.065086 94213.0 107.049057 5274.0 108.728882 4369.0 109.06485 4436.0 109.468643 3928.0 111.836823 4411.0 117.06929 4393.0 121.064697 200302.0 123.080017 6103.0 130.064972 109426.0 132.080383 16399.0 133.064743 9372.0 134.072723 23057.0 134.096252 21332.0 135.080383 272266.0 136.075821 6607.0 144.080719 237389.0 145.063889 7555.0 146.05983 49950.0 148.07579 50287.0 149.083191 28000.0 154.065109 17559.0 159.091553 36356.0 160.0755 174138.0 161.083023 23867.0 162.091141 72658.0 164.56189 4433.0 169.075928 141600.0 171.091583 61006.0 174.054779 23575.0 174.091263 176527.0 180.080978 19669.0 187.111099 10011.0 188.070801 45302.0 189.127762 50567.0 192.065292 172474.0 195.091232 8069.0 198.090637 18147.0 204.064285 17686.0 204.081741 18600.0 206.081116 19465.0 207.088303 6813.0 215.081863 42911.0 217.087967 80787.0 218.096512 48858.0 219.104721 35903.0 220.112137 50003.0 230.096085 330363.0 231.103973 812607.0 232.075119 53932.0 232.112061 155040.0 233.083282 19289.0 233.120193 29568.0 234.092224 18009.0 234.127365 366991.0 242.096802 18991.0 243.10376 190934.0 244.112411 33535.0 246.091507 41419.0 246.124878 6122.0 247.098831 1702883.0 248.106705 383647.0 249.114639 113521.0 250.122772 30934.0 259.097748 19539.0 259.12381 21124.0 260.106598 144190.0 260.134247 7808.0 261.114532 63109.0 262.122345 4193973.0 263.130127 529723.0 264.137939 382209.0 265.110077 5107.0 272.106171 9511.0 274.12207 442408.0 275.116333 5627.0 276.125397 17744.0 288.102051 27999.0 289.132965 649815.0 290.140686 8124.0 291.148682 795742.0 295.120605 5689.0 306.11203 103792.0 307.17218 47961.0 309.184296 236079.0 317.129211 5462.0 318.113525 10732.0 324.19696 44664.0 335.138397 1925741.0 336.146484 9816.0 337.153351 4967.0 342.14621 8329.0 353.148285 59425.0 356.162384 36692.0 367.132446 6620.0 382.200317 25174.0 424.22644 444161.0 429.176056 6306.0 437.234131 186955.0 438.242004 900715.0 465.254456 10112.0 467.269531 52460.0 494.935181 4564.0 511.258667 8594748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113537 PEPMASS=509.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1,2,3,4-tetrahydrobeta-car boline-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C32H34N2O4/c1-37-28-16-15-21(17-22(28)19-38-29-14-8-6-11-23(29)20-9-3-2-4-10-20)30-31-25(18-27(34-30)32(35)36)24-12-5-7-13-26(24)33-31/h5-8,11-17,20,27,30,33-34H,2-4,9-10,18-19H2,1H3,(H,35,36) INCHIAUX=BCGIWCUTZNLMGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113537 SCANS=11103 50.63271 2532.0 58.868011 2320.0 72.008797 74479.0 73.304092 2955.0 82.400467 2734.0 82.738808 2603.0 92.050484 87515.0 92.379051 3365.0 104.286537 3679.0 116.050499 101558.0 116.059608 4023.0 163.797241 2623.0 169.077438 5371.0 174.955994 11434.0 175.112961 134116.0 211.435959 4281.0 244.112976 3340.0 246.091324 6449.0 260.108398 4012.0 260.61377 3995.0 261.140106 4998.0 275.117737 14322.0 289.135742 36002.0 303.240753 3785.0 304.913208 19682.0 306.101044 12584.0 372.903687 4327.0 380.185699 25706.0 404.977234 3873.0 436.225708 4992.0 437.227203 12335.0 446.171661 2711.0 448.225983 5658.0 463.240662 45728.0 465.254761 140077.0 509.244934 586645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113538 PEPMASS=555.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1,2,3,4-tetrahydrobeta-car boline-3-carboxylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C32H34N2O4/c1-37-28-16-15-21(17-22(28)19-38-29-14-8-6-11-23(29)20-9-3-2-4-10-20)30-31-25(18-27(34-30)32(35)36)24-12-5-7-13-26(24)33-31/h5-8,11-17,20,27,30,33-34H,2-4,9-10,18-19H2,1H3,(H,35,36) INCHIAUX=BCGIWCUTZNLMGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113538 SCANS=11104 50.063461 2467.0 55.158112 2456.0 59.286411 2556.0 68.621353 3155.0 73.579292 2617.0 82.39579 2584.0 96.20031 2761.0 104.280769 4351.0 112.985207 4094.0 116.051163 6558.0 192.891632 2986.0 389.046356 3658.0 509.24585 24336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113539 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Flavanomarein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 INCHIAUX=DGGOLFCPSUVVHX-RTHJTPBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113539 SCANS=11105 56.759449 2833.0 62.48951 2862.0 92.395111 4289.0 107.013634 46643.0 123.008308 42683.0 125.023956 17645.0 134.036942 3718.0 135.0448 1268024.0 136.239914 3736.0 137.262711 3254.0 149.995804 27824.0 151.003204 690908.0 161.023804 11574.0 169.013763 417923.0 177.019867 4047.0 209.897324 4764.0 268.037415 32604.0 269.045135 153419.0 286.048676 24290.0 287.055725 1465670.0 313.056671 85788.0 431.097839 125940.0 449.108765 2373237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113540 PEPMASS=473.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flavanomarein CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 INCHIAUX=DGGOLFCPSUVVHX-RTHJTPBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113540 SCANS=11106 51.502701 2895.0 60.185299 2784.0 92.386902 4197.0 157.394211 3796.0 163.986145 3183.0 175.000107 437174.0 185.042007 89882.0 311.051605 186276.0 337.052429 345843.0 355.062378 89510.0 473.104889 3891323.0 475.776978 4686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113541 PEPMASS=451.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flavanomarein CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 INCHIAUX=DGGOLFCPSUVVHX-RTHJTPBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113541 SCANS=11107 51.413349 2839.0 55.16457 2386.0 74.146156 2234.0 105.511276 2845.0 109.561722 2291.0 112.749542 2171.0 122.396103 2633.0 153.018112 19099.0 163.039001 39166.0 179.033981 3406.0 211.983994 2505.0 228.526321 2502.0 271.059906 9882.0 289.070129 257423.0 362.819458 2617.0 451.120544 21258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113542 PEPMASS=485.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Flavanomarein CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 INCHIAUX=DGGOLFCPSUVVHX-RTHJTPBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113542 SCANS=11108 55.00375 2550.0 76.875603 2559.0 82.413277 2558.0 110.111412 2580.0 119.134438 2740.0 135.045151 21670.0 141.339279 2939.0 142.607513 2378.0 151.003586 19100.0 157.996719 3048.0 169.013412 10825.0 287.055664 24266.0 449.108795 108205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113543 PEPMASS=214.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kainic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CNC(C(=O)O)C1CC(=O)O INCHI=InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 INCHIAUX=VLSMHEGGTFMBBZ-OOZYFLPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113543 SCANS=11109 55.934811 21339.0 61.960758 3058.0 66.735161 2661.0 67.054527 5924.0 68.049812 21156.0 73.946136 3295.0 74.024017 246853.0 74.085518 2739.0 79.054413 3049.0 80.049728 254674.0 81.070251 56864.0 82.02919 2815.0 82.065323 2722.0 84.044594 43055.0 85.028503 5134.0 85.064919 12677.0 88.039513 77142.0 89.085716 3026.0 93.070068 19380.0 94.065033 3472.0 95.085579 181970.0 97.064781 3199.0 99.080261 30878.0 100.822311 2730.0 105.070236 20430.0 107.085541 20934.0 108.080803 51355.0 109.065063 33001.0 109.088593 13228.0 110.096237 14081.0 112.039307 64932.0 114.698967 3153.0 121.064796 5610.0 122.09639 791031.0 123.080353 126285.0 124.11174 10961.0 126.054916 228269.0 133.065308 5724.0 138.054581 13846.0 138.092072 4181.0 139.07515 16824.0 140.106979 5772.0 141.000153 29048.0 141.091171 32893.0 150.091293 302577.0 152.107269 21298.0 154.086243 213464.0 158.026764 20464.0 167.069687 14247.0 168.101852 1776447.0 172.060287 6131.0 178.08609 20459.0 179.069412 4335.0 183.911697 31767.0 186.112488 42987.0 189.41951 3211.0 196.09668 276570.0 201.922852 31061.0 203.938126 13993.0 213.072052 3354.0 213.900436 5735.0 213.922592 104991.0 214.107208 2783490.0 219.9328 10458.0 231.933151 14979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113544 PEPMASS=212.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kainic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CNC(C(=O)O)C1CC(=O)O INCHI=InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 INCHIAUX=VLSMHEGGTFMBBZ-OOZYFLPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113544 SCANS=11110 54.316509 2059.0 59.630451 1983.0 60.542431 2133.0 65.151337 2090.0 72.008743 9982.0 72.150017 2389.0 82.029778 30560.0 83.116737 2077.0 86.024727 19927.0 90.268044 1863.0 93.35054 2264.0 103.919777 3426.0 106.065933 15333.0 132.081299 3086.0 150.054749 2501.0 150.092194 26086.0 168.10289 259298.0 181.897949 7446.0 194.082184 75735.0 212.092728 465843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113545 PEPMASS=515.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(5-formyl-2,4-dioxo(1,3-dihydropyrimidinyl))-2-[(4-methylphenylcarbonyloxy)m ethyl]oxolan-3-yl 4-methylbenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)OCC2OC(n3cc(C=O)c(O)nc3=O)CC2OC(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H24N2O8/c1-15-3-7-17(8-4-15)24(31)34-14-21-20(36-25(32)18-9-5-16(2)6-10-18)11-22(35-21)28-12-19(13-29)23(30)27-26(28)33/h3-10,12-13,20-22H,11,14H2,1-2H3,(H,27,30,33) INCHIAUX=BTXDTLDRUMNVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113545 SCANS=11111 50.764591 2521.0 52.318199 3433.0 53.039089 6448.0 54.423031 3109.0 57.003929 3061.0 81.033859 382279.0 92.373596 3478.0 116.202477 3226.0 118.41951 3117.0 118.651543 2815.0 133.268692 3023.0 144.981171 3575.0 159.041855 53567.0 163.011505 748270.0 204.038574 3026.0 210.942291 5816.0 239.067902 1350093.0 257.077698 15932.0 277.686432 2898.0 280.09494 45075.0 353.139496 3724.0 375.120178 304755.0 393.036957 13068.0 411.052887 11079.0 436.044464 5477.0 515.051086 67253.0 515.140991 437675.0 533.062439 32815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113546 PEPMASS=491.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(5-formyl-2,4-dioxo(1,3-dihydropyrimidinyl))-2-[(4-methylphenylcarbonyloxy)m ethyl]oxolan-3-yl 4-methylbenzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)OCC2OC(n3cc(C=O)c(O)nc3=O)CC2OC(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H24N2O8/c1-15-3-7-17(8-4-15)24(31)34-14-21-20(36-25(32)18-9-5-16(2)6-10-18)11-22(35-21)28-12-19(13-29)23(30)27-26(28)33/h3-10,12-13,20-22H,11,14H2,1-2H3,(H,27,30,33) INCHIAUX=BTXDTLDRUMNVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113546 SCANS=11112 135.045288 455317.0 139.014679 26927.0 176.034821 5781.0 182.416138 2541.0 209.181488 10504.0 312.086182 3395.0 316.983276 5815.0 351.061554 4358.0 355.093658 246920.0 366.97995 93559.0 386.986908 51838.0 404.977539 3729.0 406.991638 24567.0 430.975342 4977.0 450.990326 7951.0 470.980042 12838.0 490.992584 56335.0 491.146301 453676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113547 PEPMASS=493.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(5-formyl-2,4-dioxo(1,3-dihydropyrimidinyl))-2-[(4-methylphenylcarbonyloxy)m ethyl]oxolan-3-yl 4-methylbenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)OCC2OC(n3cc(C=O)c(O)nc3=O)CC2OC(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H24N2O8/c1-15-3-7-17(8-4-15)24(31)34-14-21-20(36-25(32)18-9-5-16(2)6-10-18)11-22(35-21)28-12-19(13-29)23(30)27-26(28)33/h3-10,12-13,20-22H,11,14H2,1-2H3,(H,27,30,33) INCHIAUX=BTXDTLDRUMNVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113547 SCANS=11113 52.068508 2567.0 53.038971 5363.0 81.033897 513478.0 119.049423 13591.0 143.909271 2803.0 152.131973 2972.0 185.396393 2418.0 343.09082 2741.0 353.137329 30384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113548 PEPMASS=553.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxybenz o[3,4-b]benzo[d]furan-3-yl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1cc3oc4ccccc4c3cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H25ClN2O5/c1-18-23(24-14-21(38-2)12-13-27(24)35(18)32(37)19-8-10-20(33)11-9-19)16-31(36)34-26-17-29-25(15-30(26)39-3)22-6-4-5-7-28(22)40-29/h4-15,17H,16H2,1-3H3,(H,34,36) INCHIAUX=KIRBVEROVRMIQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113548 SCANS=11114 50.01553 4306.0 51.023479 25464.0 56.801491 3907.0 57.783279 3691.0 58.45211 3676.0 60.917992 3964.0 75.023468 9691.0 75.561668 3507.0 79.018181 3922.0 82.395889 4901.0 87.000023 58582.0 94.304626 3896.0 101.28038 3808.0 104.284248 4451.0 109.965073 4523.0 110.214668 4577.0 110.999931 16366.0 114.169853 3662.0 114.802597 3777.0 129.009979 17335.0 138.570496 3950.0 138.994644 7073512.0 139.420593 5988.0 139.998108 68769.0 146.372971 3964.0 164.835327 4164.0 174.091492 102898.0 180.821213 4239.0 199.062897 85661.0 202.086609 7973.0 213.07872 7693.0 214.086319 767071.0 235.100235 7472.0 238.085754 9299.0 252.065521 7132.0 256.096741 30134.0 270.068024 66346.0 277.109253 5170.0 284.08429 8693.0 297.05423 5827.0 298.062927 4919.0 312.07843 4626603.0 313.082001 119438.0 314.091858 8192.0 340.07312 86353.0 344.455078 4163.0 397.153381 20933.0 399.134308 6008.0 414.156403 4415.0 507.143921 4763.0 511.143066 6624.0 520.119934 5698.0 535.1427 81037.0 553.152466 3993572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113549 PEPMASS=575.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxybenz o[3,4-b]benzo[d]furan-3-yl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1cc3oc4ccccc4c3cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H25ClN2O5/c1-18-23(24-14-21(38-2)12-13-27(24)35(18)32(37)19-8-10-20(33)11-9-19)16-31(36)34-26-17-29-25(15-30(26)39-3)22-6-4-5-7-28(22)40-29/h4-15,17H,16H2,1-3H3,(H,34,36) INCHIAUX=KIRBVEROVRMIQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113549 SCANS=11115 66.740372 5267.0 67.511192 3103.0 71.291344 3056.0 84.600449 3716.0 89.60569 3141.0 118.652718 4194.0 138.994553 7145.0 140.991943 16228.0 560.109863 6579.0 575.134644 7273713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113550 PEPMASS=551.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxybenz o[3,4-b]benzo[d]furan-3-yl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1cc3oc4ccccc4c3cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H25ClN2O5/c1-18-23(24-14-21(38-2)12-13-27(24)35(18)32(37)19-8-10-20(33)11-9-19)16-31(36)34-26-17-29-25(15-30(26)39-3)22-6-4-5-7-28(22)40-29/h4-15,17H,16H2,1-3H3,(H,34,36) INCHIAUX=KIRBVEROVRMIQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113550 SCANS=11116 77.06974 2892.0 111.000862 10934.0 136.182602 2872.0 158.061264 29059.0 193.153183 2688.0 197.048813 35114.0 198.055939 4206.0 212.073181 4880.0 224.035828 5317.0 239.022247 14742.0 255.045822 29193.0 266.985535 3920.0 269.030151 4155.0 269.061829 41857.0 270.069244 17500.0 272.485352 3423.0 278.91452 11495.0 279.04538 20603.0 282.03244 33229.0 294.068176 11918.0 295.040588 6395.0 296.045776 4454.0 297.056213 151983.0 310.065033 4159.0 312.080231 88500.0 329.045013 14686.0 346.90213 3119.0 378.978821 5480.0 414.888977 11326.0 444.971527 6393.0 464.975372 5831.0 466.973999 11738.0 486.97937 4704.0 490.975311 6654.0 510.970825 17088.0 530.972229 31394.0 550.984924 232113.0 551.138062 807121.0 898.616028 3035.0 934.937439 2953.0 1084.335693 3168.0 1116.909912 3198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113551 PEPMASS=424.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yloxy)-2H-3,4,5, 6-tetrahydropyran-3-yl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O INCHI=InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21) INCHIAUX=QCTHLCFVVACBSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113551 SCANS=11117 92.382317 3352.0 174.056549 22651.0 174.879333 4015.0 175.039932 4516805.0 216.066483 54210.0 227.201782 2982.0 228.067276 6895.0 256.061981 11760.0 258.078217 32443.0 270.076263 3997.0 300.08725 92565.0 318.097565 15208.0 360.108002 3537.0 372.022491 2961.0 378.119568 61625.0 424.122528 19854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113552 PEPMASS=402.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yloxy)-2H-3,4,5, 6-tetrahydropyran-3-yl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O INCHI=InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21) INCHIAUX=QCTHLCFVVACBSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113552 SCANS=11118 50.786449 3196.0 71.572571 2711.0 82.385727 2785.0 87.407463 2886.0 106.647209 2675.0 112.586082 2940.0 143.031296 4383.0 144.782944 2763.0 199.036392 1010648.0 208.057983 2864.0 210.911453 3952.0 211.564377 2904.0 217.046539 22100.0 226.068283 507503.0 240.062576 14064.0 402.115234 2211552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113553 PEPMASS=380.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yloxy)-2H-3,4,5, 6-tetrahydropyran-3-yl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O INCHI=InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21) INCHIAUX=QCTHLCFVVACBSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113553 SCANS=11119 55.152039 2914.0 58.711399 2628.0 60.044731 2511.0 60.802231 2714.0 79.733414 2226.0 81.033478 2724.0 84.044479 20085.0 88.777191 2372.0 92.36657 3637.0 96.044388 12599.0 97.028381 3835.0 98.06015 21302.0 109.02845 5548.0 111.852966 2092.0 114.055389 3057.0 126.054848 86904.0 127.038887 3412.0 138.054871 321128.0 142.221863 2963.0 144.06543 74004.0 162.103424 3394.0 168.065414 118526.0 177.054382 72615.0 186.075806 163517.0 204.086441 306072.0 279.028503 2455.0 293.020294 2526.0 301.088257 2864.0 318.111267 2522.0 380.121185 4972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113554 PEPMASS=414.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yloxy)-2H-3,4,5, 6-tetrahydropyran-3-yl]acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O INCHI=InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21) INCHIAUX=QCTHLCFVVACBSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113554 SCANS=11120 73.953903 3310.0 92.38031 2789.0 99.013458 2905.0 104.289703 3482.0 118.660103 2607.0 143.625076 2478.0 175.040146 554096.0 209.035126 8588.0 209.925751 4406.0 211.016998 27539.0 238.049591 9377.0 259.746613 2292.0 268.425354 2290.0 303.26123 2440.0 321.398621 2686.0 414.095886 63476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113555 PEPMASS=484.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-{3-methyl-7-[(4-nitrophenyl)methyl]-2,6-dioxo(1,3,7-trihydropurin-8-yl)}p iperazinyl)-4-oxobutanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1nc(N1CCN(C(=O)CCC(=O)O)CC1)n2Cc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H23N7O7/c1-24-18-17(19(32)23-21(24)33)27(12-13-2-4-14(5-3-13)28(34)35)20(22-18)26-10-8-25(9-11-26)15(29)6-7-16(30)31/h2-5H,6-12H2,1H3,(H,30,31)(H,23,32,33) INCHIAUX=LERMHBXFXPARSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113555 SCANS=11121 73.34832 2999.0 98.018448 3931.0 98.024727 99060.0 98.060829 4997.0 99.001953 3566.0 99.008667 66345.0 104.307137 3075.0 110.857674 3015.0 115.903931 3497.0 116.034866 18474.0 124.039818 7227.0 129.695526 3153.0 134.359512 2718.0 136.039917 19272.0 142.050705 24206.0 156.560043 3379.0 158.002243 4203.0 162.056091 4030.0 179.044617 141602.0 180.052414 13750.0 192.052567 1084904.0 204.052567 14052.0 205.060135 103135.0 206.068619 35601.0 208.235168 10680.0 208.254471 3789.0 218.068451 5055.0 232.086502 3327.0 233.07933 21359.0 247.094528 76016.0 248.102707 107752.0 248.130676 5709.0 249.110474 6085.0 251.066238 3226.0 261.110748 5271.0 270.822968 3477.0 287.127472 4221.0 298.057922 4576.0 299.065002 6282.0 302.078949 6058.0 304.093048 84637.0 304.129089 5725.0 315.085175 62007.0 327.120056 6545.0 331.11557 15300.0 341.098724 40607.0 341.138245 4730.0 343.117279 26243.0 347.113922 3343.0 348.118195 3584.0 356.133789 5001.0 367.114685 6908.0 384.14267 738406.0 419.14624 4426.0 466.147858 169593.0 473.611755 3026.0 484.158997 2307697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113556 PEPMASS=486.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-{3-methyl-7-[(4-nitrophenyl)methyl]-2,6-dioxo(1,3,7-trihydropurin-8-yl)}p iperazinyl)-4-oxobutanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1nc(N1CCN(C(=O)CCC(=O)O)CC1)n2Cc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H23N7O7/c1-24-18-17(19(32)23-21(24)33)27(12-13-2-4-14(5-3-13)28(34)35)20(22-18)26-10-8-25(9-11-26)15(29)6-7-16(30)31/h2-5H,6-12H2,1H3,(H,30,31)(H,23,32,33) INCHIAUX=LERMHBXFXPARSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113556 SCANS=11122 55.018471 27305.0 56.049759 9219.0 57.05759 18350.0 58.310719 3911.0 59.089619 3503.0 60.544281 4118.0 62.117779 3818.0 62.728882 3319.0 67.401077 4054.0 68.049583 25498.0 69.057877 28787.0 70.065559 143157.0 71.060516 7433.0 71.073097 5117.0 73.028831 62695.0 73.707413 4103.0 78.046631 6899.0 82.40731 4391.0 83.072273 4460.0 92.502228 4500.0 96.080917 3685.0 97.076218 4143.0 98.060066 47561.0 98.904099 3359.0 101.023407 196811.0 106.040672 15263.0 108.028877 3917.0 109.075859 9142.0 110.083351 5945.0 111.067703 15302.0 113.070122 4330.0 118.668327 3466.0 124.075218 21416.0 126.054916 118661.0 129.623566 4377.0 136.038498 17910.0 144.065048 21441.0 152.070068 7965.0 164.068771 4602.0 166.048447 3867.0 177.077271 6269.0 180.064224 8565.0 181.059433 364085.0 182.067001 84986.0 187.742325 3585.0 190.084167 17292.0 192.06456 8315.0 194.067169 237816.0 195.075317 34087.0 204.076309 19249.0 206.066986 18408.0 207.075073 327946.0 208.082687 45818.0 209.090714 134470.0 209.113007 4735.0 220.082687 150858.0 221.090973 24502.0 222.098389 120539.0 227.064453 5123.0 232.070648 7401.0 233.090851 315781.0 234.060089 6423.0 234.099167 144873.0 235.068588 21204.0 235.104614 88276.0 236.077866 27069.0 247.09494 7508.0 248.075272 7088.0 248.101349 90232.0 249.109009 80744.0 250.11705 691986.0 251.124359 6285.0 259.094299 18015.0 260.102051 46686.0 263.101532 5664.0 267.095673 19959.0 273.108643 33738.0 275.075012 4206.0 276.098297 5470.0 276.132111 7781.0 286.11618 8313.0 287.125275 24563.0 288.13327 49605.0 289.114349 6108.0 293.474396 4875.0 303.119019 24792.0 304.092133 22976.0 304.127472 298862.0 305.137543 4312.0 314.111847 6964.0 320.123779 6461.0 331.116394 5068.0 332.122437 1369529.0 333.129913 6666.0 340.743561 5235.0 349.125824 16789.0 350.133026 572555.0 386.157318 698018.0 440.166931 47040.0 468.162445 3259810.0 483.403229 5134.0 486.173096 7400002.0 488.965424 5725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113557 PEPMASS=530.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-{3-methyl-7-[(4-nitrophenyl)methyl]-2,6-dioxo(1,3,7-trihydropurin-8-yl)}p iperazinyl)-4-oxobutanoic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1nc(N1CCN(C(=O)CCC(=O)O)CC1)n2Cc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H23N7O7/c1-24-18-17(19(32)23-21(24)33)27(12-13-2-4-14(5-3-13)28(34)35)20(22-18)26-10-8-25(9-11-26)15(29)6-7-16(30)31/h2-5H,6-12H2,1H3,(H,30,31)(H,23,32,33) INCHIAUX=LERMHBXFXPARSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113557 SCANS=11123 50.122471 2473.0 54.501801 2570.0 55.466011 2366.0 73.964378 3847.0 92.390244 4085.0 104.303139 2984.0 192.053223 10311.0 215.60321 2798.0 235.425018 2753.0 469.895569 3019.0 484.157471 17968.0 520.736938 3115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113558 PEPMASS=525.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[(1Z)-2-(4-bromo-3-nitrophenyl)-1-azavinyl]amino}-2-amino-9-[3,4-dihydroxy- 5-(hydroxymethyl)oxolan-2-yl]hydropurin-6-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C17H17BrN8O7/c18-7-2-1-6(3-8(7)26(31)32)4-20-24-17-21-10-13(22-16(19)23-14(10)30)25(17)15-12(29)11(28)9(5-27)33-15/h1-4,9,11-12,15,27-29H,5H2,(H,21,24)(H3,19,22,23,30)/b20-4- INCHIAUX=RRWDASUNMJTBTI-YQLNASGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113558 SCANS=11124 52.771099 3766.0 53.554371 3445.0 55.02953 32317.0 59.62265 3993.0 60.88242 3572.0 61.05405 3574.0 68.024628 16192.0 69.008881 6780.0 73.951767 5019.0 80.686562 3924.0 95.035103 9394.0 97.050591 20997.0 122.046097 6560.0 123.029968 521132.0 124.037613 28140.0 136.204956 3827.0 137.05687 260899.0 138.04071 86087.0 142.04834 107133.0 149.032715 20695.0 150.04158 6061.0 165.051788 4168497.0 166.05954 2934683.0 167.043442 21711.0 167.066956 24046.0 192.699402 4293.0 214.956406 5938.0 228.960495 99617.0 268.093567 8788.0 347.010986 5287.0 365.724396 4279.0 370.002472 5033.0 378.999329 28332.0 393.004578 9770576.0 434.027374 8881.0 443.527039 4680.0 525.046753 2411999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113559 PEPMASS=523.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[(1Z)-2-(4-bromo-3-nitrophenyl)-1-azavinyl]amino}-2-amino-9-[3,4-dihydroxy- 5-(hydroxymethyl)oxolan-2-yl]hydropurin-6-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C17H17BrN8O7/c18-7-2-1-6(3-8(7)26(31)32)4-20-24-17-21-10-13(22-16(19)23-14(10)30)25(17)15-12(29)11(28)9(5-27)33-15/h1-4,9,11-12,15,27-29H,5H2,(H,21,24)(H3,19,22,23,30)/b20-4- INCHIAUX=RRWDASUNMJTBTI-YQLNASGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113559 SCANS=11125 60.410511 3080.0 61.514351 2795.0 62.800739 2658.0 64.327858 3061.0 66.009277 32073.0 78.918663 6879.0 80.025146 3254.0 82.040756 3513.0 83.03643 5313.0 93.020737 4120.0 96.020264 13738.0 104.304314 4315.0 106.028572 5105.0 120.031593 15624.0 121.015617 7805.0 121.040154 3404.0 122.023613 21382.0 122.047203 32129.0 123.031357 25060.0 133.015671 37205.0 134.047836 3453.0 135.804092 3116.0 136.026657 3978.0 138.030792 4052.0 138.042252 93043.0 141.041534 6372.0 148.026672 153678.0 149.034119 25379.0 150.04216 135113.0 152.057724 32013.0 163.037354 42633.0 164.022629 5170.0 164.045288 378109.0 165.053085 1331888.0 175.037384 26005.0 177.053497 21681.0 178.037323 5669.0 178.061127 13934.0 179.068893 59771.0 180.053009 12639.0 189.053452 22546.0 190.03688 4230.0 192.053314 18900.0 193.048065 18761.0 206.056183 21557.0 207.063705 149736.0 219.063828 4297.0 274.603271 3359.0 296.087585 107703.0 297.095062 146366.0 297.132874 4700.0 345.95816 15716.0 348.96933 4794.0 390.991058 487136.0 523.033325 2790041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113560 PEPMASS=639.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lambdamycin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O INCHI=InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 INCHIAUX=PONPPNYZKHNPKZ-RYBWXQSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113560 SCANS=11126 67.523041 3037.0 73.95919 3871.0 92.387962 3796.0 210.336792 7058.0 275.291077 3395.0 289.049927 5362.0 304.038544 6542.0 332.032837 2031706.0 333.040802 139840.0 333.08606 4808.0 357.039703 33920.0 479.099548 19000.0 530.605713 3863.0 639.172852 4067907.0 640.172119 7852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113561 PEPMASS=639.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lambdamycin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O INCHI=InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 INCHIAUX=PONPPNYZKHNPKZ-RYBWXQSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113561 SCANS=11127 54.05357 3991.0 59.094471 3550.0 65.378166 3359.0 79.792351 3485.0 92.395103 3515.0 104.431061 3201.0 139.328094 3439.0 157.994415 4513.0 289.049683 5155.0 304.035706 7618.0 332.032471 1857284.0 333.040558 127824.0 357.039734 30089.0 399.048706 3955.0 419.370361 4309.0 461.087769 4025.0 479.097778 18955.0 639.171997 3642971.0 640.174438 4802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113562 PEPMASS=663.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lambdamycin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O INCHI=InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 INCHIAUX=PONPPNYZKHNPKZ-RYBWXQSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113562 SCANS=11128 59.0495 13075.0 71.048737 3860.0 75.043907 22000.0 76.940529 3927.0 81.307426 3721.0 81.849998 3819.0 83.049004 7882.0 85.028526 40799.0 85.064903 8746.0 85.285858 3843.0 87.044197 108393.0 98.8032 4398.0 99.043457 4076.0 111.043373 19028.0 112.818169 3626.0 129.054184 7658.0 141.458572 3513.0 147.895554 3820.0 168.039124 4636.0 169.04689 462463.0 183.062531 89897.0 210.098587 3757.0 245.386108 3457.0 329.119781 1164294.0 333.92392 3684.0 356.028076 51849.0 357.035767 96989.0 357.083527 6096.0 431.784363 4326.0 485.085815 5116.0 503.093597 264190.0 533.47113 4073.0 663.167175 4625025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113563 PEPMASS=663.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lambdamycin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O INCHI=InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 INCHIAUX=PONPPNYZKHNPKZ-RYBWXQSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113563 SCANS=11129 59.049179 4002.0 71.049057 4623.0 75.044037 8226.0 83.048843 7366.0 85.028572 30334.0 85.064529 8787.0 87.044121 82889.0 111.043404 16097.0 118.66375 4573.0 124.315689 3688.0 129.053879 6757.0 136.407852 3281.0 143.06929 4226.0 162.179306 3673.0 169.04689 361815.0 183.06279 67527.0 192.12587 3410.0 220.976822 4344.0 329.119873 1013045.0 356.028442 33007.0 357.035217 88837.0 429.051636 4190.0 467.073242 5322.0 485.088104 6307.0 503.093903 229329.0 627.855103 4234.0 663.16748 4101428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113564 PEPMASS=379.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxy-5-oxo-6,7,8,13b-tetrahydroisoindolino[1,2-a]beta-carboline-7-car boxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26) INCHIAUX=NNRWDPOHSYYGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113564 SCANS=11130 52.771961 3919.0 60.57938 3796.0 62.440979 4256.0 89.677063 4812.0 91.642349 3986.0 118.064583 8168.0 130.065094 80907.0 142.065186 8401.0 143.073044 6000.0 144.080841 137964.0 146.059952 248573.0 165.054199 24819.0 170.059708 16785.0 182.241592 4541.0 188.07048 381276.0 190.050507 35499.0 191.057312 19904.0 192.065323 563664.0 193.049698 31963.0 194.080765 5681.0 206.081482 53732.0 208.979233 8420.0 218.081818 6942.0 220.603775 4497.0 222.076401 5428.0 232.060287 6821.0 244.098953 6590.0 245.107101 8049.0 250.070374 52945.0 271.085754 8868.0 272.093933 28670.0 273.102448 19605.0 275.081085 6408.0 286.073151 9995.0 287.081207 93608.0 289.09613 64951.0 290.104675 166102.0 291.088379 8907.0 292.097137 5596.0 300.088898 142195.0 301.096741 888363.0 302.104736 309555.0 303.075989 92068.0 305.128235 213616.0 305.168427 8045.0 306.112274 19893.0 307.106781 26823.0 316.118927 20497.0 317.09137 219805.0 317.12793 20423.0 318.099518 165289.0 319.102753 6644.0 320.113953 6291.0 331.108459 40901.0 332.115387 60721.0 333.122894 7957366.0 334.129395 7342.0 334.710968 6213.0 335.138794 73058.0 361.118195 8241.0 364.104919 22096.0 377.212585 7520.0 378.119293 6192.0 378.606903 43645.0 379.128418 12997031.0 381.05542 7314.0 424.186798 6034.0 458.264771 4623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113565 PEPMASS=377.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxy-5-oxo-6,7,8,13b-tetrahydroisoindolino[1,2-a]beta-carboline-7-car boxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26) INCHIAUX=NNRWDPOHSYYGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113565 SCANS=11131 51.87442 3682.0 64.883949 3482.0 87.874367 3520.0 109.451447 3751.0 136.211746 4080.0 151.003754 31066.0 151.480957 3315.0 167.061188 5680.0 182.048721 42129.0 183.055588 4396.0 232.079086 5003.0 242.65448 3811.0 248.072098 5020.0 255.093506 6026.0 257.108978 7277.0 259.087616 23076.0 260.071381 50723.0 261.067078 19772.0 264.066284 27642.0 275.082184 80177.0 276.067505 17140.0 278.046539 8000.0 285.06897 8594.0 285.104095 21622.0 288.102722 16544.0 289.098907 19751.0 290.105774 38175.0 291.080048 6584.0 292.049194 8321.0 292.985107 8432.0 299.082703 286679.0 300.090118 8601.0 301.061737 56970.0 302.068695 49552.0 303.077698 4259488.0 305.093018 26665.0 305.129272 224121.0 307.072418 31588.0 315.114136 392874.0 317.093262 1231359.0 318.100983 646120.0 332.118164 4652.0 333.124908 2634026.0 335.066711 20422.0 347.106262 8139.0 350.092102 5001.0 359.102295 28753.0 361.085938 4208.0 362.091125 919943.0 365.060852 4980.0 365.11377 184011.0 377.114716 8362135.0 385.359497 3805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113566 PEPMASS=401.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxy-5-oxo-6,7,8,13b-tetrahydroisoindolino[1,2-a]beta-carboline-7-car boxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26) INCHIAUX=NNRWDPOHSYYGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113566 SCANS=11132 92.368538 2548.0 104.277008 3628.0 118.64534 3710.0 228.062866 4378.0 266.965454 2489.0 280.550537 2455.0 300.017426 2898.0 311.078308 15500.0 312.098663 13727.0 323.259796 2625.0 330.108826 9789.0 332.645325 2881.0 339.111542 4081.0 342.095978 14987.0 357.120239 71323.0 401.110291 1503784.0 419.118134 14843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113567 PEPMASS=472.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-17-10-11-22(33-2)20(14-17)26-23(29)16-28-21-9-5-4-8-18(21)19(15-24(28)30)25(31)27-12-6-3-7-13-27/h4-5,8-11,14-15H,3,6-7,12-13,16H2,1-2H3,(H,26,29) INCHIAUX=XOFVTGWMHDATEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113567 SCANS=11133 66.745682 3019.0 73.957169 2830.0 110.923988 3245.0 117.039818 2937.0 162.354523 3038.0 292.545319 3216.0 297.124634 5260.0 319.104767 18063.0 324.107727 43226.0 402.056396 2840.0 442.137909 14738.0 454.174316 28486.0 457.161194 34276.0 472.184052 4412382.0 474.847778 4146.0 490.193329 4672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113568 PEPMASS=450.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-17-10-11-22(33-2)20(14-17)26-23(29)16-28-21-9-5-4-8-18(21)19(15-24(28)30)25(31)27-12-6-3-7-13-27/h4-5,8-11,14-15H,3,6-7,12-13,16H2,1-2H3,(H,26,29) INCHIAUX=XOFVTGWMHDATEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113568 SCANS=11134 70.973679 2564.0 71.144142 2405.0 73.948532 2954.0 73.95504 2753.0 82.401657 2868.0 84.081093 2822.0 98.09626 14362.0 107.783417 2795.0 112.075417 5210.0 125.492317 2515.0 133.543854 2670.0 135.289429 2444.0 138.055008 5758.0 138.204178 2785.0 153.078247 67743.0 154.082138 22408.0 158.059113 2992.0 159.52562 2830.0 177.875076 3393.0 186.054413 13672.0 208.412704 3654.0 208.432632 5981.0 225.137299 5111.0 257.128113 40411.0 269.128021 307668.0 270.131439 12624.0 297.122833 1100614.0 298.125946 41279.0 303.205841 5006.0 310.154907 10652.0 450.19635 3970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113569 PEPMASS=283.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rhein CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O INCHI=InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) INCHIAUX=FCDLCPWAQCPTKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113569 SCANS=11135 59.013531 2977.0 80.357361 2380.0 82.391609 3753.0 104.278458 3901.0 150.309402 2936.0 152.978378 5072.0 155.050201 21353.0 156.221222 2530.0 171.044983 15113.0 171.963821 2864.0 173.024704 11659.0 175.040405 4581.0 183.045227 251902.0 187.040054 88360.0 199.019348 5190.0 199.040176 152607.0 201.019943 53004.0 203.035095 3364.0 208.208038 12237.0 211.0401 80496.0 215.035172 307656.0 215.165771 16486.0 218.920364 12358.0 225.018784 18181.0 226.026321 4287.0 227.035294 330490.0 229.014252 14558.0 229.050659 110652.0 236.930649 18473.0 239.035263 420204.0 242.022308 140072.0 243.030014 658020.0 253.014908 2948.0 255.030228 342131.0 257.045746 407125.0 283.025024 646790.0 283.190918 12733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113570 PEPMASS=510.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=GUBBLKJZZMDZHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113570 SCANS=11136 53.055889 2648.0 53.12888 2889.0 53.346352 2575.0 54.436211 2716.0 65.041252 2862.0 66.756187 2962.0 80.96357 14235.0 82.415863 2819.0 94.939812 3545.0 119.77607 2813.0 130.066025 3230.0 158.001633 3393.0 167.844864 3206.0 170.996765 48353.0 194.062027 21910.0 195.069855 14600.0 196.076981 48042.0 197.011978 7324.0 210.055801 13926.0 222.056091 157620.0 223.063507 4417.0 224.07309 6571.0 238.051132 19236.0 239.060028 12202.0 240.066803 18989.0 266.081696 6834.0 296.093048 5713.0 297.100555 298332.0 298.108429 1400611.0 309.782898 3499.0 493.14212 11693.0 510.143768 2329576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113571 PEPMASS=512.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=GUBBLKJZZMDZHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113571 SCANS=11137 62.794189 2627.0 62.797909 3173.0 73.956757 3280.0 82.396446 2875.0 100.297241 2845.0 103.473587 2784.0 141.99025 3285.0 161.511948 2796.0 167.049164 17985.0 182.096283 3104.0 185.011093 173561.0 210.091232 138056.0 211.025803 4702.0 211.09552 6644.0 213.042313 56583.0 220.075195 4977.0 223.062729 6198.0 224.070267 138161.0 238.085968 214092.0 244.415466 2955.0 247.045349 2766.0 277.142731 3319.0 312.123077 6840.0 314.133026 6361.0 319.443756 3516.0 436.105194 1707831.0 472.626434 2780.0 480.129822 20999.0 512.154053 65088.0 526.194885 3318.0 539.489929 2690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113572 PEPMASS=534.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=GUBBLKJZZMDZHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113572 SCANS=11138 58.015018 3208.0 63.459869 3675.0 69.341026 3171.0 98.060181 3379.0 118.653053 2930.0 136.218124 3286.0 207.655411 3438.0 235.937698 3701.0 268.745026 3131.0 408.97052 4220.0 534.139771 6018603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113573 PEPMASS=546.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=GUBBLKJZZMDZHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113573 SCANS=11139 69.24942 2791.0 81.872383 2793.0 104.303787 2824.0 128.352631 2928.0 129.474258 2883.0 297.101257 4159.0 298.108765 77656.0 310.471039 3005.0 329.643585 2907.0 510.143616 202301.0 546.123535 10437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113574 PEPMASS=543.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BETAMETHASONE DIPROPIONATE CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=CIWBQSYVNNPZIQ-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113574 SCANS=11140 51.501911 3108.0 82.413673 3361.0 104.102348 3420.0 104.298027 3425.0 104.305267 4337.0 155.031021 3742.0 185.434296 3257.0 303.135864 28311.0 318.157867 4681.0 343.337463 3908.0 389.171234 6183.0 405.086884 4298.0 415.187469 21990.0 418.174225 46396.0 433.197815 2329277.0 451.208557 37054.0 469.175201 82433.0 474.222198 23296.0 507.234619 1348521.0 543.211548 4335421.0 548.26178 15558.0 561.208252 4358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113575 PEPMASS=528.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1MJ3VH CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10?,14?,16-,17?,22?,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-JYZNYWJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113575 SCANS=11141 52.725441 2917.0 60.044762 4363.0 69.033829 27467.0 72.044769 36130.0 86.06028 72693.0 95.048782 6147.0 109.98259 2622.0 112.07489 5812.0 113.059624 46500.0 114.044983 2962.0 118.534126 2788.0 130.086182 129107.0 131.181046 2881.0 136.202469 3069.0 148.096176 15937.0 192.560837 2833.0 293.076813 3933.0 306.051483 63977.0 321.075104 1116778.0 345.074982 3903.0 355.290497 3582.0 363.08551 445053.0 365.136963 2880.0 381.095703 85958.0 399.108398 11272.0 528.18573 270808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113576 PEPMASS=526.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1MJ3VH CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10?,14?,16-,17?,22?,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-JYZNYWJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113576 SCANS=11142 50.537991 2707.0 53.205059 2723.0 56.370399 2554.0 58.786179 2804.0 59.01355 5911.0 93.780792 3460.0 101.496857 3607.0 108.13382 2872.0 129.501587 3126.0 136.212997 3999.0 160.839172 3516.0 278.755493 3160.0 291.067047 6412.0 292.037903 19854.0 293.046661 30989.0 294.054352 17238.0 304.038696 6074.0 305.047546 3792.0 307.061707 17212.0 308.033783 3591.0 308.069763 20073.0 309.077789 33402.0 318.054535 26568.0 319.06134 48055.0 320.033478 3664.0 320.071259 4518.0 321.040497 258406.0 322.049225 27461.0 333.07608 11964.0 335.055847 135105.0 336.064362 192831.0 337.072021 71616.0 343.060333 5498.0 346.047974 38691.0 349.032684 21009.0 351.087036 13569.0 361.072083 127940.0 363.051056 26049.0 364.057678 53296.0 378.074951 12877.0 379.08252 1244945.0 381.059448 3519.0 396.086304 24925.0 451.823242 3442.0 526.171997 749162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113577 PEPMASS=550.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1MJ3VH CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10?,14?,16-,17?,22?,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-JYZNYWJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113577 SCANS=11143 58.06535 7049.0 60.102009 3017.0 68.049599 3108.0 69.033867 4045.0 69.806679 3317.0 69.867699 2986.0 71.049309 5889.0 72.044434 18434.0 73.480507 3099.0 82.29615 2999.0 86.060318 127315.0 95.048973 6098.0 113.059357 14158.0 118.651649 4760.0 124.074806 3188.0 130.086151 17334.0 152.067886 13244.0 170.078323 4344.0 184.558411 3106.0 220.646057 2827.0 312.039398 18093.0 328.032623 3542.0 342.003418 6261.0 342.049988 153872.0 343.057434 760018.0 345.074036 4948.0 360.063416 21868.0 385.068024 394698.0 388.105316 3187.0 403.078522 821185.0 421.088898 290988.0 421.155151 4686.0 453.578339 3842.0 491.789001 3290.0 550.168396 1466973.0 568.18103 12337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113578 PEPMASS=399.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-bromo(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-(4-methyl-2-oxochromen-7-yl) carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(N=C(O)c3cc4ncc(Br)cn4n3)ccc12 INCHI=InChI=1S/C17H11BrN4O3/c1-9-4-16(23)25-14-5-11(2-3-12(9)14)20-17(24)13-6-15-19-7-10(18)8-22(15)21-13/h2-8H,1H3,(H,20,24) INCHIAUX=YFRCIZKNEWNNHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113578 SCANS=11144 51.097931 2682.0 61.349369 3320.0 68.685822 3412.0 69.171753 2924.0 71.086098 2927.0 73.967247 3810.0 79.054291 14157.0 102.489639 3439.0 103.053833 13655.0 105.069778 85944.0 111.787941 2767.0 115.053833 14615.0 121.064621 27568.0 130.064987 64810.0 133.064865 34536.0 146.059967 19739.0 149.059906 5758.0 158.05928 12055.0 164.045105 15067.0 174.054428 56448.0 175.062744 6857.0 177.054306 681300.0 188.965637 85909.0 197.96582 425150.0 197.995834 4956.0 202.049515 941473.0 208.561386 3954.0 213.959778 3757.0 223.944534 65833.0 233.106277 3719.0 241.955383 560931.0 311.954773 3703.0 320.088379 7554.0 371.013794 6648.0 380.996796 20953.0 396.95282 3754.0 399.007751 7336764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113579 PEPMASS=396.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6-bromo(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-(4-methyl-2-oxochromen-7-yl) carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(N=C(O)c3cc4ncc(Br)cn4n3)ccc12 INCHI=InChI=1S/C17H11BrN4O3/c1-9-4-16(23)25-14-5-11(2-3-12(9)14)20-17(24)13-6-15-19-7-10(18)8-22(15)21-13/h2-8H,1H3,(H,20,24) INCHIAUX=YFRCIZKNEWNNHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113579 SCANS=11145 60.129089 2529.0 60.40699 3173.0 76.754028 2553.0 78.918518 477331.0 89.173653 2491.0 89.180573 2418.0 90.933121 4403.0 135.125565 2782.0 136.246674 2992.0 158.017563 3717.0 179.208282 2523.0 192.927948 10607.0 195.951202 1222550.0 260.91568 4056.0 261.479492 2689.0 275.033203 2679.0 294.077362 2731.0 338.741669 2654.0 353.571655 2801.0 396.993866 1589927.0 410.764648 2830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113580 PEPMASS=420.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-bromo(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-(4-methyl-2-oxochromen-7-yl) carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(N=C(O)c3cc4ncc(Br)cn4n3)ccc12 INCHI=InChI=1S/C17H11BrN4O3/c1-9-4-16(23)25-14-5-11(2-3-12(9)14)20-17(24)13-6-15-19-7-10(18)8-22(15)21-13/h2-8H,1H3,(H,20,24) INCHIAUX=YFRCIZKNEWNNHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113580 SCANS=11146 60.546421 2659.0 62.877998 2086.0 80.726547 2368.0 92.390503 3157.0 104.301659 3226.0 122.9515 2518.0 125.219818 2253.0 250.0867 3248.0 297.31076 2365.0 332.982391 2483.0 379.417267 2841.0 380.25412 2616.0 381.769775 2854.0 414.625793 2548.0 420.989594 420179.0 421.218506 19076.0 439.000122 62673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113581 PEPMASS=185.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-Trimethoxyphenol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)cc(OC)c1OC INCHI=InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3 INCHIAUX=VTCDZPUMZAZMSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113581 SCANS=11147 50.756351 3204.0 53.928349 2414.0 56.965271 4738.0 59.966202 2836.0 61.011181 3277.0 65.03894 4211.0 66.975403 3076.0 67.054787 4160.0 68.997452 4444.0 74.93821 3376.0 75.044403 37714.0 79.021957 4762.0 79.109573 2772.0 82.041496 9822.0 84.959846 41518.0 88.952827 13031.0 93.033524 5622.0 95.012878 16198.0 95.048958 5625.0 97.064789 12032.0 106.891701 3216.0 107.013031 5077.0 109.028473 3607.0 110.03627 167254.0 111.044029 42330.0 112.052116 3688.0 113.319641 2934.0 114.956284 38588.0 115.96434 18134.0 116.006172 3299.0 116.972183 23317.0 117.979782 12365.0 121.101341 3525.0 123.043732 37053.0 123.497063 5522.0 124.010292 5432.0 124.051842 5981.0 125.059731 1310817.0 125.985626 4812.0 126.067574 4475.0 127.038834 32074.0 132.502747 3217.0 132.966827 25366.0 133.974548 4549.0 135.043564 6035.0 136.001251 6565.0 138.031082 19603.0 139.039032 114233.0 139.051102 6057.0 140.014847 4093.0 140.046539 12454.0 142.062225 22000.0 143.958176 2886.0 143.997009 5632.0 145.006439 71265.0 145.507675 24535.0 146.004105 11478.0 146.499512 11611.0 150.977753 3309.0 152.518219 12683.0 153.054642 4067228.0 153.544952 3930.0 154.011551 118717.0 154.062393 1181787.0 154.513046 38519.0 155.011169 13040.0 155.0336 34202.0 155.069977 60306.0 156.042053 22782.0 157.011536 16564.0 157.086121 19638.0 158.870941 3171.0 161.002274 5196.0 161.523865 20309.0 161.969376 18715.0 162.005356 3975.0 162.023056 9350.0 162.973938 3379.0 165.520111 6166.0 166.968597 4367.0 166.996002 21839.0 169.049194 3930.0 170.057175 275370.0 171.065231 10812.0 180.98439 6073.0 185.007065 37548.0 185.080811 2138508.0 200.853821 2913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113582 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3,5-dihydroxybenzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3 INCHIAUX=RNVFYQUEEMZKLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113582 SCANS=11148 56.02866 1821.0 67.018471 10081.0 71.013458 12154.0 72.163971 2020.0 73.977676 2397.0 81.034058 3298.0 83.013474 4979.0 91.01873 19639.0 93.034508 38208.0 95.013763 9395.0 97.029694 2861.0 104.322166 3034.0 108.021683 58147.0 111.00856 11126.0 118.691704 2525.0 123.045143 96350.0 124.016418 26078.0 125.014717 3392.0 125.024307 55777.0 125.033951 4245.0 132.866867 2467.0 138.929382 8806.0 152.011398 58895.0 167.034912 1511720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113583 PEPMASS=213.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3,5-dihydroxybenzoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3 INCHIAUX=RNVFYQUEEMZKLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113583 SCANS=11149 57.200298 1943.0 64.327942 2042.0 65.227257 2558.0 100.162003 2557.0 106.102493 2068.0 118.924156 13043.0 120.535873 2012.0 140.202118 2065.0 154.563522 2139.0 156.864349 2389.0 167.035004 35554.0 168.989609 12939.0 192.990433 3012.0 197.992401 4624.0 208.353531 6272.0 212.910843 9934.0 213.015671 3615.0 217.032211 2318.0 272.537811 2100.0 303.229584 3537.0 427.735413 2302.0 430.487244 2414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113584 PEPMASS=432.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-chlorophenyl 1-(4-nitrophenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C24H18ClN3O3/c25-20-7-3-1-6-19(20)24(29)27-14-13-18-17-5-2-4-8-21(17)26-22(18)23(27)15-9-11-16(12-10-15)28(30)31/h1-12,23,26H,13-14H2 INCHIAUX=HSUUFCQWUDCHLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113584 SCANS=11150 65.039124 7145.0 68.997559 26478.0 69.033867 46649.0 70.037209 8239.0 71.013184 23350.0 73.028778 10134.0 75.023598 4759.0 79.054512 76396.0 80.057709 28944.0 81.070183 19073.0 82.073387 4626.0 82.395241 3951.0 86.999893 20658.0 90.275726 4123.0 91.054367 99218.0 92.057602 44749.0 93.033684 10281.0 95.012787 7560.0 95.0494 8901.0 104.280296 5768.0 105.070427 12199.0 107.012733 55660.0 107.048958 27053.0 108.052422 8595.0 109.028374 30959.0 109.064621 52782.0 110.068199 21257.0 110.999352 6927.0 111.044006 25576.0 113.02346 9282.0 115.054222 5565.0 117.069748 4424.0 119.049156 59278.0 120.052422 37695.0 121.028381 22748.0 122.031464 7007.0 123.044006 19386.0 124.047546 5514.0 125.015198 7956.0 131.049927 6799.0 133.064804 23792.0 134.068008 7593.0 135.043777 75047.0 136.047501 46050.0 136.083099 4427.0 136.201172 4120.0 137.023346 130052.0 137.059616 195773.0 138.026733 57925.0 138.062943 122272.0 138.994461 4898567.0 139.420212 6365.0 140.042145 5547.0 140.991531 17376.0 144.080643 303779.0 147.044037 42330.0 148.047104 33275.0 149.023148 25268.0 149.059525 17954.0 150.025925 9394.0 150.063049 9151.0 151.038559 6902.0 152.042099 5024.0 153.018158 65225.0 153.054718 41135.0 154.021835 26343.0 154.057877 18467.0 156.020691 4975.0 159.043488 5702.0 161.024048 15333.0 161.060135 29271.0 162.026215 6973.0 162.063263 23221.0 163.038757 2277952.0 164.042084 1526283.0 165.017715 29247.0 165.054413 113039.0 166.02179 8774.0 166.057983 73411.0 168.005402 7877.0 168.020844 159414.0 175.039017 4034.0 177.054993 5736.0 179.033676 28345.0 180.037445 27012.0 181.049301 153992.0 182.052979 100787.0 187.038513 21488.0 188.042252 19383.0 188.070877 6995.0 189.054291 162450.0 190.057938 155483.0 190.076981 6521.0 191.069702 22420.0 192.073364 25008.0 194.055344 4876.0 205.049225 65435.0 206.052887 84109.0 207.065048 141411.0 208.068283 140126.0 209.080963 6600.0 210.083786 8771.0 217.087555 6188.0 218.095596 5426.0 226.078079 17111.0 227.032928 19435.0 228.03566 18588.0 231.06488 5228.0 234.083939 8092.0 242.052063 6230.0 244.06749 5331.0 246.091263 32587.0 247.098862 70017.0 248.093811 8306.0 256.033691 5773.0 258.08432 4501.0 263.094116 38381.0 264.056732 20511.0 265.096893 51041.0 267.013092 7571.0 267.043671 118188.0 277.09668 617239.0 280.067017 5399.0 282.067535 515528.0 283.059021 4917.0 284.06366 8490.0 296.069122 25343.0 297.037933 5167.0 298.040802 20466.0 298.075958 5926.0 300.092682 15779.0 308.061096 5402.0 318.101654 5574.0 325.066742 7612.0 326.074799 36849.0 326.108429 5222.0 342.10434 9473.0 344.081543 16995.0 344.119354 22498.0 345.094666 18133.0 346.100586 76451.0 352.088348 5215.0 354.102448 17842.0 369.093567 17485.0 370.099274 192389.0 371.107605 5334.0 372.115143 55811.0 386.125916 23120.0 387.106049 5486.0 388.107544 94230.0 389.118744 6539.0 390.125031 100853.0 396.112793 18834.0 406.117401 5310.0 414.125824 699438.0 432.108215 4097496.0 434.451447 4974.0 450.146851 3629966.0 452.150391 7989.0 468.157623 2104299.0 470.156769 6257.0 610.452271 4225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113585 PEPMASS=430.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-chlorophenyl 1-(4-nitrophenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C24H18ClN3O3/c25-20-7-3-1-6-19(20)24(29)27-14-13-18-17-5-2-4-8-21(17)26-22(18)23(27)15-9-11-16(12-10-15)28(30)31/h1-12,23,26H,13-14H2 INCHIAUX=HSUUFCQWUDCHLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113585 SCANS=11151 60.546791 4183.0 66.751541 2583.0 70.220703 2566.0 104.303719 3137.0 118.670753 2783.0 136.040359 4285.0 139.208862 2649.0 216.083588 3601.0 232.076874 5343.0 233.085114 5602.0 258.080231 4629.0 261.066589 54023.0 262.076691 3108.0 263.082642 1050920.0 275.083252 3113.0 294.058044 11979.0 394.119873 71355.0 395.10144 2609.0 409.974945 5717.0 429.984406 54369.0 430.096161 1264241.0 430.969788 4480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113586 PEPMASS=449.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-chlorophenyl 1-(4-nitrophenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C24H18ClN3O3/c25-20-7-3-1-6-19(20)24(29)27-14-13-18-17-5-2-4-8-21(17)26-22(18)23(27)15-9-11-16(12-10-15)28(30)31/h1-12,23,26H,13-14H2 INCHIAUX=HSUUFCQWUDCHLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113586 SCANS=11152 50.465321 2644.0 57.96735 2457.0 79.054367 4104.0 82.397858 2752.0 91.054382 10078.0 107.013031 3256.0 119.049423 4118.0 135.044159 5745.0 137.023193 10612.0 137.060059 25877.0 145.447998 3048.0 153.017715 4230.0 163.038712 224825.0 165.05452 5827.0 172.978577 2636.0 172.994629 2965.0 173.330231 2953.0 174.637192 2391.0 181.049393 24584.0 189.055008 11663.0 205.048523 4240.0 207.065842 13661.0 219.762329 2422.0 248.213226 2483.0 345.097687 4271.0 369.098083 5956.0 371.251373 2776.0 387.108246 5194.0 397.370789 2693.0 412.359924 3100.0 413.122345 26163.0 431.133331 116817.0 449.143951 372866.0 467.153992 198991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113587 PEPMASS=476.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-chlorophenyl 1-(4-nitrophenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C24H18ClN3O3/c25-20-7-3-1-6-19(20)24(29)27-14-13-18-17-5-2-4-8-21(17)26-22(18)23(27)15-9-11-16(12-10-15)28(30)31/h1-12,23,26H,13-14H2 INCHIAUX=HSUUFCQWUDCHLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113587 SCANS=11153 50.534081 2170.0 61.031181 2633.0 61.98793 2939.0 66.753754 2971.0 68.800957 2389.0 69.234001 2291.0 76.52903 2211.0 86.934433 2217.0 91.535522 2596.0 92.390694 2601.0 94.6763 2465.0 104.305397 3257.0 111.768333 2630.0 133.043304 2441.0 136.238892 2706.0 136.712662 2298.0 174.956558 3174.0 210.022125 4776.0 215.972214 2761.0 261.066437 3062.0 263.082397 71685.0 267.012878 2996.0 271.868134 2501.0 322.039948 3291.0 430.096191 98894.0 455.977173 15411.0 475.981934 33074.0 476.068207 10203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113588 PEPMASS=334.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-1-(5-bromo-3-chloro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(Br)cc(Cl)c1O INCHI=InChI=1S/C15H10BrClO2/c16-11-8-12(15(19)13(17)9-11)14(18)7-6-10-4-2-1-3-5-10/h1-9,19H/b7-6+ INCHIAUX=XBCLKGQCOVFKAG-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113588 SCANS=11154 50.284168 3924.0 50.470699 3851.0 60.541069 4817.0 78.918694 2134884.0 82.404167 4598.0 90.415337 4507.0 98.559677 3473.0 101.03981 3673.0 113.32254 5019.0 117.034668 66454.0 118.663673 4778.0 128.123657 4226.0 140.533356 3701.0 145.029434 8320.0 147.045746 15807.0 157.879852 3853.0 168.929443 78688.0 191.050842 45450.0 204.906235 550549.0 219.046463 45064.0 227.027267 316160.0 232.901749 41773.0 255.022202 87394.0 257.911346 4920.0 270.975677 14898.0 298.972351 81208.0 306.953369 1463347.0 332.932434 5579.0 333.338959 17575.0 333.945312 13272.0 334.948456 19062470.0 336.567719 19359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113589 PEPMASS=336.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(5-bromo-3-chloro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(Br)cc(Cl)c1O INCHI=InChI=1S/C15H10BrClO2/c16-11-8-12(15(19)13(17)9-11)14(18)7-6-10-4-2-1-3-5-10/h1-9,19H/b7-6+ INCHIAUX=XBCLKGQCOVFKAG-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113589 SCANS=11155 50.26284 2488.0 50.568409 2557.0 53.2644 2676.0 66.158768 2913.0 71.878609 3083.0 91.054482 5830.0 92.366623 2828.0 103.054283 44536.0 104.277748 2545.0 105.033707 3320.0 107.048882 5320.0 125.020973 10564.0 131.049225 184625.0 154.989899 4621.0 163.744492 3126.0 171.991959 17577.0 176.909912 4716.0 179.997162 5131.0 181.005157 4065.0 205.064575 17694.0 212.039062 4269.0 223.075394 231234.0 230.049393 6576.0 232.899857 592015.0 240.033646 36376.0 241.040558 3300.0 243.020386 89231.0 257.036133 90461.0 258.044067 440438.0 258.915771 16794.0 277.774109 2953.0 292.496399 3402.0 294.953186 3952.0 301.993408 3361.0 318.951691 16917.0 321.938873 46321.0 336.962311 2353312.0 337.236145 16226.0 357.666687 2734.0 612.861389 2944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113590 PEPMASS=454.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromophenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=LUUQBOAIGHFHJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113590 SCANS=11156 77.307648 3573.0 78.918732 133141.0 88.960388 4123.0 104.288017 4183.0 128.050888 504839.0 131.037674 26592.0 142.066467 66987.0 144.045532 32084.0 146.061737 8097.0 156.046005 61620.0 157.05365 353576.0 158.024948 64673.0 158.061554 5925.0 169.961517 303834.0 172.040863 62626.0 174.05629 46566.0 176.036087 28807.0 178.07872 3544.0 184.04071 757264.0 185.048569 32821.0 186.057693 3401.0 186.092697 5204.0 195.938492 3338.0 197.108917 6552.0 199.088058 6233.0 201.102997 26233.0 202.050583 4481.0 212.072281 15146.0 213.139786 45667.0 214.1241 24087.0 215.119385 81797.0 225.102798 28606.0 227.119659 21201.0 229.135086 369023.0 231.114059 19420.0 241.100388 3189.0 243.114273 615233.0 255.115036 5220.0 257.130066 589337.0 259.10907 209034.0 275.141724 3869.0 283.109314 505593.0 301.117645 4472.0 355.009186 6100.0 383.039093 8621.0 396.073303 5620.0 433.647095 4562.0 447.536926 4346.0 454.078339 6637656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113591 PEPMASS=456.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromophenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=LUUQBOAIGHFHJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113591 SCANS=11157 59.324989 2643.0 60.276699 2889.0 72.044472 2840.0 73.948479 3267.0 82.393517 2938.0 86.096573 17191.0 100.075706 23138.0 104.280739 3617.0 158.059753 4592.0 158.096725 21887.0 184.099472 27520.0 186.055054 11536.0 208.109436 13572.0 213.138702 10641.0 216.089523 16278.0 229.095047 3575.0 229.133667 18210.0 245.128418 91911.0 255.113678 2931.0 257.128296 414500.0 283.108032 18252.0 285.12323 1272511.0 290.21347 3069.0 298.156006 5556.0 456.069885 20308.0 456.194244 77895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113592 PEPMASS=478.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromophenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=LUUQBOAIGHFHJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113592 SCANS=11158 104.281807 3290.0 157.968109 3359.0 406.999329 12414.0 428.95816 2946.0 477.564819 18614.0 478.073425 2351225.0 486.571808 3886.0 498.077148 3788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113593 PEPMASS=500.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromophenyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=LUUQBOAIGHFHJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113593 SCANS=11159 76.970291 2313.0 98.374313 2330.0 137.630524 2508.0 157.982925 2707.0 184.040955 5322.0 212.277603 2448.0 243.113724 5729.0 257.129669 2989.0 270.657867 2694.0 454.078552 75891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113594 PEPMASS=481.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=FPDXMWHJGOCDQJ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113594 SCANS=11160 73.132339 2306.0 86.491417 2521.0 92.381477 3463.0 101.66256 2468.0 122.419037 2263.0 130.488617 2989.0 157.689117 2584.0 207.8965 11465.0 207.917908 4507.0 277.184082 29267.0 311.328766 2478.0 345.172821 31321.0 480.97879 39845.0 481.317566 216986.0 499.027405 3041.0 504.310333 2716.0 707.887146 3066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113595 PEPMASS=419.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=FPDXMWHJGOCDQJ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113595 SCANS=11161 55.05452 6775.0 67.054337 6738.0 69.07003 4019.0 79.054398 5586.0 81.07 42409.0 81.324883 3052.0 82.391037 3101.0 83.085274 13065.0 85.064468 13173.0 91.053917 4518.0 92.425049 3662.0 93.069962 26806.0 95.079613 3506.0 95.085487 52097.0 101.059479 37127.0 105.069702 40904.0 107.085297 45573.0 109.101334 26228.0 117.069344 12664.0 119.085571 41661.0 121.101013 29013.0 123.080032 21791.0 123.116257 14309.0 129.069656 3095.0 129.090729 32250.0 131.08519 26833.0 133.075394 12491.0 133.101089 45360.0 135.116577 25536.0 137.095963 6879.0 143.085266 7603.0 143.105515 4152.0 145.101059 46770.0 147.116516 47603.0 149.095596 5691.0 149.132034 13620.0 155.105423 4955.0 157.076324 6049.0 157.101059 28422.0 159.116638 85456.0 161.13237 37428.0 163.111923 4623.0 163.148315 9250.0 165.127335 6475.0 167.007034 31097.0 169.102173 10395.0 169.121368 19611.0 171.043869 6941.0 171.116669 23725.0 173.132523 22806.0 175.085754 5167.0 175.111191 15072.0 175.147583 17635.0 177.127594 5054.0 183.116943 6982.0 185.070221 28074.0 185.095795 4370.0 185.132141 32589.0 185.383698 3831.0 187.110718 3759.0 187.147446 16790.0 189.126419 15813.0 189.162842 7472.0 195.137451 4472.0 197.132416 4146.0 197.247559 2990.0 199.147873 47143.0 201.162994 20183.0 203.142395 3539.0 208.253693 10858.0 209.132401 30402.0 211.086227 6446.0 211.148087 35601.0 213.163742 132119.0 215.178558 23085.0 221.152191 6967.0 223.147507 14128.0 225.163284 17240.0 227.142593 39181.0 227.179382 58913.0 229.158417 22280.0 231.173141 16599.0 235.169662 11949.0 237.162048 11902.0 239.178162 12661.0 241.15892 12811.0 241.194855 34631.0 243.174454 13948.0 245.152542 3934.0 245.189056 7075.0 255.174911 4444.0 269.053833 33063.0 273.18335 14218.0 275.199646 12013.0 287.197998 7311.0 289.21579 7487.0 293.224396 4890.0 295.207275 8620.0 295.240387 20556.0 299.075043 7339.0 301.214813 4291.0 309.256714 19278.0 311.064575 50123.0 319.241455 86124.0 323.094604 14250.0 324.096954 45928.0 325.091217 1126776.0 334.784393 3066.0 337.251923 191043.0 341.247345 7628.0 355.262115 83165.0 373.271912 13328.0 383.293701 1537994.0 401.123108 3139.0 401.304138 534286.0 419.133301 975699.0 419.313843 336599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113596 PEPMASS=459.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=FPDXMWHJGOCDQJ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113596 SCANS=11162 82.385231 61304.0 89.287552 49883.0 91.054321 1851740.0 91.060387 66286.0 92.362877 75267.0 93.057121 244796.0 95.550247 98384.0 95.555946 93944.0 107.048927 232423.0 118.63549 83734.0 119.050926 58084.0 119.060432 121391.0 119.085251 234761.0 125.014961 600076.0 129.069458 232782.0 131.049484 478297.0 131.059311 102021.0 132.067795 107449.0 132.080307 144305.0 133.075851 4736295.0 137.014557 85058.0 145.064362 915577.0 147.080032 1803253.0 149.107178 37877492.0 151.031052 96899.0 157.063873 408844.0 157.076706 849225.0 165.01001 5325504.0 171.043747 578201.0 171.078522 91885.0 173.057724 66966.0 175.086517 293742.0 183.091965 362862.0 185.070633 8281991.0 199.075562 109102.0 211.085861 1005619.0 243.058197 511841.0 255.067429 273652.0 267.056396 1748009.0 269.07309 129073.0 281.08371 111401.0 285.068573 93521.0 288.12265 100455.0 297.078705 1667571.0 309.026215 106658.0 309.067169 3124349.0 309.099579 128560.0 311.082764 8107816.0 321.598541 358898.0 322.088043 74714.0 323.093811 306419936.0 324.096252 101613.0 324.599304 428858.0 325.107666 421866.0 353.135895 175282.0 365.143616 414563.0 399.124542 645671.0 417.135437 6366658.0 441.168304 247535.0 456.647705 138286.0 459.182526 130990248.0 459.304688 10303681.0 461.733032 106925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113597 PEPMASS=471.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=FPDXMWHJGOCDQJ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113597 SCANS=11163 67.952072 2672.0 109.905502 2476.0 112.985489 3304.0 123.277328 2408.0 157.813538 3175.0 183.926254 2352.0 198.144165 2400.0 366.973877 2720.0 470.980682 14296.0 471.141754 2637.0 471.287811 79379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113598 PEPMASS=434.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroq uinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H21N3O6/c27-21(24-15-5-6-19-20(11-15)32-14-31-19)13-26-18-4-2-1-3-16(18)17(12-22(26)28)23(29)25-7-9-30-10-8-25/h1-6,11-12H,7-10,13-14H2,(H,24,27) INCHIAUX=VAZGDIFLGOKYTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113598 SCANS=11164 66.750717 2505.0 85.490623 2654.0 86.060951 65792.0 92.086403 2530.0 104.168823 2500.0 118.669022 2547.0 128.050537 39038.0 130.066284 4110.0 136.039841 10631.0 136.223816 4116.0 144.045822 4857.0 144.24498 2622.0 156.045746 4905.0 157.053543 41805.0 158.024612 15238.0 158.061172 24176.0 172.040787 18643.0 174.056061 13569.0 174.956711 6000.0 176.035446 3467.0 184.040573 122727.0 185.04805 11052.0 202.051682 16341.0 217.378922 2688.0 229.098221 24904.0 243.113419 26709.0 245.093552 3970.0 257.093292 87080.0 271.109314 163849.0 273.088409 42822.0 288.494141 3031.0 297.088409 82471.0 297.900757 10841.0 365.889465 6165.0 407.61853 2684.0 434.136017 1051512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113599 PEPMASS=480.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroq uinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H21N3O6/c27-21(24-15-5-6-19-20(11-15)32-14-31-19)13-26-18-4-2-1-3-16(18)17(12-22(26)28)23(29)25-7-9-30-10-8-25/h1-6,11-12H,7-10,13-14H2,(H,24,27) INCHIAUX=VAZGDIFLGOKYTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113599 SCANS=11165 63.23098 2163.0 86.060852 4867.0 87.003593 2825.0 92.379341 2992.0 104.291779 2992.0 128.050491 2535.0 158.061737 3468.0 184.040802 18716.0 216.959335 2606.0 257.093231 12636.0 271.108429 21710.0 297.086914 10785.0 404.056366 2986.0 434.135895 160219.0 447.120392 2774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113600 PEPMASS=436.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroq uinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H21N3O6/c27-21(24-15-5-6-19-20(11-15)32-14-31-19)13-26-18-4-2-1-3-16(18)17(12-22(26)28)23(29)25-7-9-30-10-8-25/h1-6,11-12H,7-10,13-14H2,(H,24,27) INCHIAUX=VAZGDIFLGOKYTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113600 SCANS=11166 66.738564 22993.0 70.065521 5357833.0 72.081146 2295895.0 82.052811 376173.0 82.065071 77176.0 83.060516 26016.0 84.081177 83991.0 85.076309 248153.0 89.836349 32214.0 96.068428 95245.0 97.076111 41409340.0 98.083862 3584021.0 99.091667 297966.0 108.080757 25326.0 111.091698 340769.0 120.080513 56427.0 139.813049 23133.0 146.059509 50776.0 148.075378 27277.0 175.075439 122063.0 189.091751 30625.0 191.118317 173513.0 203.070602 265595.0 204.079575 22864.0 216.10144 345146.0 217.085373 117554.0 229.087143 26799.0 230.079651 25346.0 230.119339 23976.0 231.135223 26545.0 241.781204 23647.0 244.096359 975528.0 246.112595 139338.0 256.09848 158459.0 258.112427 966334.0 258.140839 46258.0 270.112335 110826.0 271.10791 525688.0 272.124268 35377.0 273.125061 45064.0 273.159698 146709.0 286.130524 274282.0 299.10257 1703476.0 299.138519 94357.0 301.154236 46809140.0 347.853973 28833.0 347.89389 34315.0 420.19458 46756.0 436.222504 128640776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113601 PEPMASS=458.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroq uinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H21N3O6/c27-21(24-15-5-6-19-20(11-15)32-14-31-19)13-26-18-4-2-1-3-16(18)17(12-22(26)28)23(29)25-7-9-30-10-8-25/h1-6,11-12H,7-10,13-14H2,(H,24,27) INCHIAUX=VAZGDIFLGOKYTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113601 SCANS=11167 85.843597 3422.0 92.373466 4380.0 104.283203 4407.0 110.084221 3563.0 136.211044 4444.0 210.074249 8661.0 233.688385 4501.0 242.123718 5360.0 254.126114 142066.0 256.140747 5959.0 263.184052 4077.0 271.107208 16508.0 299.10141 6529.0 335.098969 4774.0 418.14035 16889.0 429.166992 6954.0 440.1203 17339.0 458.131622 5754260.0 458.204376 9068238.0 467.138092 5515.0 480.116211 6416.0 498.124634 15468.0 499.156891 19293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113602 PEPMASS=382.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O INCHI=InChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3 INCHIAUX=DMELHQBZQKVISN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113602 SCANS=11168 89.038673 12743.0 104.276711 4454.0 118.645409 4476.0 125.015167 4055592.0 138.164215 3231.0 138.99437 4779.0 166.041489 29009.0 186.091522 38105.0 187.094604 45448.0 213.961716 5666.0 264.611053 3216.0 269.102509 106676.0 269.13324 5706.0 270.98172 12083.0 288.992462 65959.0 290.999695 3906.0 303.063751 4043.0 304.071991 75776.0 325.968262 5973.0 382.989746 4038439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113603 PEPMASS=213.981 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M+2Na]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O INCHI=InChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3 INCHIAUX=DMELHQBZQKVISN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113603 SCANS=11169 50.46463 2094.0 53.038891 2234.0 56.449299 1813.0 58.550072 1747.0 64.446571 1996.0 69.801033 2539.0 90.903168 4492.0 93.817909 1929.0 104.049232 7247.0 104.283783 2588.0 109.766357 2197.0 131.929672 56200.0 141.000671 10866.0 149.940353 94854.0 157.963684 2163.0 158.027359 11654.0 167.950424 3825.0 172.040817 2977.0 172.956345 27620.0 185.973724 26111.0 213.968338 145502.0 214.046066 2184.0 214.252121 2724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113604 PEPMASS=410.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(Cl)ccc2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-11-15(23)9-8-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=PKRZPYMWLRNGDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113604 SCANS=11170 54.523121 2874.0 57.19828 2852.0 59.013439 5621.0 66.169807 3086.0 67.907669 2778.0 73.953529 3601.0 92.376984 3526.0 100.076782 3693.0 116.050552 22642.0 128.050552 94160.0 130.066086 134785.0 130.425217 2789.0 131.036209 3178.0 132.045578 28359.0 140.027344 81016.0 140.103119 3115.0 142.06572 13248.0 143.061295 4660.0 144.045395 130708.0 144.082031 5949.0 156.069168 34555.0 157.052765 3499.0 157.077484 22459.0 158.04834 93059.0 158.061325 149474.0 160.040527 111745.0 166.006409 3268.0 172.04071 17532.0 174.056213 6843.0 176.071686 88380.0 183.092667 10994.0 184.040741 57429.0 197.10881 42500.0 199.124115 306755.0 201.103561 93400.0 201.679779 3053.0 202.05098 35132.0 213.103439 223341.0 215.11908 46211.0 225.101822 3591.0 229.098206 213023.0 231.114761 11503.0 243.113739 100454.0 245.093063 84873.0 269.093018 62899.0 275.103973 97083.0 287.102936 3785.0 305.986084 6422.0 325.07486 305842.0 337.980194 3519.0 386.868408 3684.0 410.127808 2254716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113605 PEPMASS=456.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(Cl)ccc2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-11-15(23)9-8-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=PKRZPYMWLRNGDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113605 SCANS=11171 50.264172 2301.0 56.56982 2441.0 57.438271 2532.0 64.554283 2589.0 73.955093 3353.0 98.231178 2455.0 128.050766 3451.0 130.065765 12882.0 132.04512 3047.0 132.86058 2627.0 140.02713 14531.0 144.045563 18415.0 158.048218 5064.0 158.061264 20076.0 160.040268 13380.0 176.071472 9984.0 184.040497 14742.0 185.399094 2954.0 199.123871 66627.0 201.104385 4397.0 209.894928 5910.0 213.103088 38408.0 215.118668 4443.0 229.098312 27242.0 243.113876 13542.0 245.093323 4630.0 269.092377 6284.0 275.103516 4005.0 317.033173 2833.0 325.075989 21637.0 410.127533 591431.0 456.14505 12391.0 483.033966 2771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113606 PEPMASS=412.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(Cl)ccc2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-11-15(23)9-8-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=PKRZPYMWLRNGDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113606 SCANS=11172 65.678383 2345.0 85.043327 2565.0 107.67765 2695.0 119.61367 2597.0 127.03508 11273.0 130.064972 24661.0 146.060135 27228.0 158.05986 44687.0 186.055176 4760.0 187.050919 24491.0 188.053497 3273.0 201.066116 4281.0 215.117081 4191.0 231.112595 41663.0 243.112396 423890.0 248.069473 3437.0 271.107208 1325540.0 273.063446 3234.0 278.855896 2630.0 284.138824 14785.0 291.074646 5679.0 307.688721 2753.0 309.086151 71445.0 310.091003 3199.0 311.083527 4577.0 313.077362 9570.0 319.096344 12215.0 337.10614 3547.0 389.217896 3888.0 391.585938 13399.0 400.591919 27120.0 401.090729 4692.0 410.099548 3425.0 412.099091 11382.0 412.603851 8968.0 450.681244 2763.0 468.099121 11583.0 470.097504 9752.0 486.109039 18967.0 488.107269 31667.0 511.120667 4368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113607 PEPMASS=434.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(Cl)ccc2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-11-15(23)9-8-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=PKRZPYMWLRNGDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113607 SCANS=11173 91.054237 14428.0 92.367607 2511.0 118.641922 2794.0 127.03511 4018.0 136.145157 2299.0 182.936157 2472.0 187.050156 19787.0 209.56897 5745.0 248.07019 3672.0 276.064423 2757.0 291.076874 2872.0 291.11142 3820.0 309.0849 35924.0 311.085419 3850.0 313.07724 4296.0 412.105438 2851.0 434.123138 792509.0 442.062012 2699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113608 PEPMASS=413.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=12-Deoxyphorbol-13-acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C INCHI=InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 INCHIAUX=BOJKFRKNLSCGHY-HXGSDTCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113608 SCANS=11174 54.023281 2637.0 82.399033 4030.0 83.009804 16442.0 91.053757 3224.0 93.069473 4459.0 105.06971 3134.0 119.084648 3704.0 121.100891 7609.0 123.155701 3296.0 129.069229 3125.0 130.135849 3181.0 131.08548 4722.0 133.100266 6536.0 135.079071 4161.0 139.006958 2909.0 145.064285 6446.0 145.100769 6529.0 147.079681 6197.0 149.094528 5221.0 155.084381 4505.0 157.10083 4019.0 159.079712 13983.0 161.094467 3508.0 163.074921 6152.0 171.115845 5704.0 172.839294 2991.0 173.096008 5028.0 175.074951 5766.0 183.116638 7187.0 187.111267 3679.0 189.126801 4131.0 197.095703 3655.0 197.130798 3880.0 199.110123 4011.0 201.126923 5677.0 203.143112 3619.0 208.722076 16163.0 211.110916 4944.0 219.137222 22747.0 224.067444 3167.0 225.126907 12334.0 237.125961 3324.0 239.175125 3916.0 243.134567 3164.0 249.160843 4031.0 253.12204 3684.0 253.159286 4099.0 259.150696 3198.0 262.135345 3616.0 267.173004 15528.0 277.158173 18474.0 285.184265 6198.0 295.167511 29644.0 313.178467 28746.0 317.151825 17380.0 325.176727 14566.0 335.161377 100510.0 353.171906 3257963.0 371.181519 14727.0 394.199097 12810.0 413.192963 3922261.0 431.203491 34413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113609 PEPMASS=435.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=12-Deoxyphorbol-13-acetate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C INCHI=InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 INCHIAUX=BOJKFRKNLSCGHY-HXGSDTCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113609 SCANS=11175 67.036003 2153.0 73.957199 2730.0 82.402603 3377.0 97.784073 2849.0 118.65918 2929.0 128.135727 2313.0 142.425171 2260.0 142.955399 2375.0 149.907394 2788.0 174.955734 3664.0 219.600662 2263.0 304.913818 11029.0 312.670074 2416.0 389.195923 26493.0 408.232422 2954.0 416.16803 2799.0 435.201813 4970.0 550.023254 2819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113610 PEPMASS=373.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=12-Deoxyphorbol-13-acetate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C INCHI=InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 INCHIAUX=BOJKFRKNLSCGHY-HXGSDTCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113610 SCANS=11176 52.811951 2340.0 53.016579 2238.0 56.320492 2145.0 72.255623 2439.0 72.702011 2396.0 75.298637 2778.0 104.280869 3780.0 117.725922 3115.0 119.805206 2973.0 129.64415 2525.0 145.101624 4267.0 155.085434 2997.0 163.074921 2755.0 167.085648 2856.0 169.101273 4495.0 171.080734 4721.0 171.116837 3672.0 173.095459 2847.0 179.085159 3272.0 181.100845 5330.0 183.116745 10114.0 185.096695 2631.0 185.132935 5338.0 185.393326 2422.0 193.102371 3038.0 195.116013 5230.0 197.09642 10023.0 197.132141 6028.0 199.110352 2774.0 207.116806 10168.0 208.088394 2459.0 209.096359 9127.0 209.133194 2935.0 210.104248 4316.0 211.111771 13629.0 213.126648 3546.0 223.111221 4138.0 225.09111 4427.0 225.127838 25780.0 225.166595 2748.0 227.105865 2886.0 234.140396 3178.0 235.111023 4600.0 237.127625 5684.0 237.163193 11474.0 239.106201 4499.0 239.179947 18242.0 249.163651 12551.0 252.15036 3586.0 253.122513 9329.0 253.157822 5395.0 262.135803 10158.0 265.128845 2576.0 265.158569 22567.0 267.174744 50694.0 277.1586 33588.0 285.184174 29152.0 295.168884 482750.0 313.179108 110235.0 332.151733 5628.0 341.157654 5090.0 373.148682 19947.0 373.284698 4516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113611 PEPMASS=425.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=12-Deoxyphorbol-13-acetate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C INCHI=InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 INCHIAUX=BOJKFRKNLSCGHY-HXGSDTCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113611 SCANS=11177 54.16766 2216.0 54.38549 2136.0 56.77335 2007.0 66.271828 2047.0 92.379807 3350.0 103.128273 2599.0 104.286438 2583.0 115.643631 2144.0 120.821251 2226.0 121.725388 2405.0 123.267517 2108.0 138.621063 2131.0 166.650772 2576.0 425.173096 9967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113612 PEPMASS=478.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}benzo[g]in dole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27N3O6/c1-17-24(26(31)35-15-14-34-2)22-16-23(30)20-6-3-4-7-21(20)25(22)28(17)13-5-12-27-18-8-10-19(11-9-18)29(32)33/h3-4,6-11,16,27,30H,5,12-15H2,1-2H3 INCHIAUX=VOFUHMOURAXHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113612 SCANS=11178 66.747963 2989.0 98.927681 3289.0 104.294884 4573.0 112.920303 3334.0 132.080399 3884.0 133.088425 56567.0 151.049957 224195.0 177.065048 14152.0 179.0811 129396.0 185.415619 3269.0 210.090988 274531.0 210.435013 3384.0 211.094055 13967.0 220.075363 6617.0 224.070175 341855.0 226.085709 12235.0 238.085663 754509.0 254.054916 3283.0 254.079498 30146.0 281.25766 3690.0 313.129852 25852.0 314.134674 18029.0 360.14563 5442.0 402.14389 4747540.0 420.154633 94222.0 432.20636 22887.0 437.192017 104728.0 446.169556 92202.0 462.201904 17665.0 478.057098 676609.0 478.178558 84545.0 519.081177 5677.0 537.861816 3435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113613 PEPMASS=522.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}benzo[g]in dole-3-carboxylate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27N3O6/c1-17-24(26(31)35-15-14-34-2)22-16-23(30)20-6-3-4-7-21(20)25(22)28(17)13-5-12-27-18-8-10-19(11-9-18)29(32)33/h3-4,6-11,16,27,30H,5,12-15H2,1-2H3 INCHIAUX=VOFUHMOURAXHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113613 SCANS=11179 73.791344 2398.0 73.970703 3988.0 77.551399 2198.0 82.415298 3253.0 86.001266 2478.0 90.111382 2820.0 92.39299 2602.0 92.399544 2813.0 104.30722 4182.0 112.98568 12099.0 119.629349 3292.0 136.236847 2840.0 137.035599 3968.0 158.009766 3361.0 185.434311 2989.0 222.056244 17549.0 249.964249 2869.0 249.997284 2592.0 297.100433 159474.0 298.108337 334332.0 350.535309 2850.0 454.062042 16643.0 471.145233 3464.0 476.182953 742413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113614 PEPMASS=476.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}benzo[g]in dole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27N3O6/c1-17-24(26(31)35-15-14-34-2)22-16-23(30)20-6-3-4-7-21(20)25(22)28(17)13-5-12-27-18-8-10-19(11-9-18)29(32)33/h3-4,6-11,16,27,30H,5,12-15H2,1-2H3 INCHIAUX=VOFUHMOURAXHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113614 SCANS=11180 53.191448 2932.0 54.230511 3451.0 69.181183 3788.0 73.970833 3204.0 81.738609 3039.0 104.312759 3578.0 109.441879 3146.0 118.677887 3677.0 136.040466 4017.0 137.024216 4119.0 137.035675 75835.0 138.019714 18285.0 163.051025 33709.0 168.045776 3992.0 182.060928 5514.0 194.061203 99857.0 195.068954 64379.0 196.076843 99736.0 209.187485 7900.0 210.056625 5999.0 212.070831 14574.0 222.056183 316547.0 223.063522 27020.0 224.072586 42388.0 236.071259 8026.0 238.051392 113355.0 239.059052 63341.0 240.067184 46216.0 266.082031 68285.0 283.084137 5445.0 296.093506 22962.0 297.1008 2042685.0 298.108612 2958499.0 310.108459 23563.0 400.129944 45371.0 459.180115 83368.0 461.155945 6921.0 473.47171 4987.0 476.183167 5824955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113615 PEPMASS=500.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}benzo[g]in dole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27N3O6/c1-17-24(26(31)35-15-14-34-2)22-16-23(30)20-6-3-4-7-21(20)25(22)28(17)13-5-12-27-18-8-10-19(11-9-18)29(32)33/h3-4,6-11,16,27,30H,5,12-15H2,1-2H3 INCHIAUX=VOFUHMOURAXHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113615 SCANS=11181 61.574181 3062.0 92.391197 3171.0 93.592812 3055.0 136.231628 3882.0 162.840271 3487.0 208.97934 6534.0 208.998062 3534.0 303.20163 4657.0 318.00061 3948.0 500.178101 6107216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113616 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tetrahydropapaveroline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O INCHI=InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 INCHIAUX=ABXZOXDTHTTZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113616 SCANS=11182 51.023849 3581.0 51.07711 3169.0 62.53548 3303.0 91.054413 14972.0 95.049004 4633.0 97.190269 3481.0 111.043633 4620.0 115.054001 60035.0 123.043953 2340668.0 131.049164 8807.0 133.064697 21989.0 135.043976 6721.0 135.77565 4615.0 137.059814 129250.0 143.049088 695658.0 149.059738 56294.0 152.070618 21461.0 161.059647 1852262.0 162.067413 42496.0 164.07048 4872999.0 179.085617 13884.0 207.080505 63974.0 210.067734 5948.0 225.052643 5043.0 225.090973 73276.0 235.075211 57223.0 242.05719 8079.0 243.099792 8315.0 251.068573 5576.0 253.085205 151254.0 253.115128 5321.0 256.072205 16764.0 271.096039 1837667.0 288.12262 8772552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113617 PEPMASS=286.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tetrahydropapaveroline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O INCHI=InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 INCHIAUX=ABXZOXDTHTTZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113617 SCANS=11183 73.956879 3306.0 82.403282 3985.0 92.383148 5073.0 104.293732 2955.0 122.037277 68876.0 123.045067 52399.0 124.016441 17047.0 135.045212 14211.0 137.024445 41182.0 147.033096 7078.0 154.027145 26550.0 162.056122 4571803.0 181.897125 12022.0 183.913483 42071.0 184.780075 3250.0 209.721024 8209.0 239.903214 19003.0 257.913635 17271.0 286.108673 2799703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113618 PEPMASS=332.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tetrahydropapaveroline CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O INCHI=InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 INCHIAUX=ABXZOXDTHTTZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113618 SCANS=11184 58.473209 2070.0 67.78801 2555.0 73.16925 2544.0 118.702057 2514.0 157.972504 2829.0 162.055496 34518.0 179.512009 2134.0 286.108551 59901.0 291.725586 2281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113619 PEPMASS=254.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-nitrophenyl)-3-phenylprop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C15H11NO3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-11H/b11-6+ INCHIAUX=QLXBMZAOTHBHSM-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113619 SCANS=11185 54.504101 2357.0 55.160961 2537.0 76.011353 2170.0 76.493858 2319.0 79.054352 3071.0 92.025749 26036.0 92.377907 2770.0 98.983971 3524.0 102.046471 5481.0 103.053932 24344.0 106.372063 2555.0 107.04908 18389.0 118.041061 10635.0 120.020714 49812.0 123.081253 2545.0 130.03067 5411.0 130.04129 102806.0 131.049225 180607.0 136.01532 4030.0 140.857101 2641.0 146.03624 10160.0 148.038696 4017.0 149.044312 2753.0 150.0186 388490.0 153.069443 4037.0 165.069565 12826.0 167.084396 4450.0 168.02861 3236.0 176.034103 140767.0 178.077591 10994.0 179.085129 41549.0 180.094055 23766.0 181.064407 4744.0 193.065155 3552.0 195.080124 4900.0 196.087814 12768.0 206.07225 11352.0 207.080475 39806.0 208.088165 473128.0 232.170334 3310.0 236.070465 134189.0 237.078171 109808.0 239.07077 19064.0 240.077988 83379.0 254.080978 2533204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113620 PEPMASS=273.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EPIANDROSTERONE CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113620 SCANS=11186 53.609749 3229.0 55.054901 5009.0 60.633202 2860.0 66.731682 3914.0 67.05452 39164.0 69.070137 11943.0 79.054321 29254.0 81.064873 5745.0 81.070068 127036.0 82.386528 3900.0 83.049583 3156.0 83.085739 29949.0 85.064873 6320.0 91.054283 31923.0 92.361938 3518.0 93.069817 86141.0 95.085457 90433.0 97.064758 24493.0 97.10083 5262.0 105.06974 70631.0 107.085403 217847.0 109.101021 83180.0 111.080193 11617.0 117.069733 14652.0 118.637367 3949.0 119.085411 73282.0 121.101013 96273.0 122.794403 3136.0 123.080399 23684.0 123.116638 39650.0 125.096352 9512.0 131.085419 50836.0 131.349136 2873.0 133.101074 124899.0 135.116608 160745.0 135.128311 5534.0 136.187424 3470.0 137.096222 24582.0 137.132034 6802.0 139.112381 3186.0 143.085175 12892.0 145.100983 238432.0 147.116623 455671.0 147.182022 3275.0 149.132233 72206.0 151.099503 3072.0 151.11142 30379.0 157.10083 13989.0 159.116653 269974.0 161.132324 508530.0 163.111496 56445.0 163.147491 27899.0 165.126617 5633.0 171.116684 24846.0 173.132278 198168.0 175.147827 92624.0 177.126587 25120.0 177.16394 3532.0 179.141953 3980.0 185.132187 89300.0 187.147644 61605.0 189.163177 24583.0 191.143219 33266.0 199.147919 246724.0 201.163467 48492.0 203.142334 15931.0 203.178101 10920.0 213.163391 105713.0 215.155563 5807.0 215.178909 124517.0 217.158844 21532.0 227.179092 36169.0 229.195068 15319.0 238.448654 18547.0 238.950073 5147.0 255.210251 2024189.0 273.220795 2017470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113621 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EPIANDROSTERONE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113621 SCANS=11187 53.49437 2496.0 55.338791 2412.0 60.57476 1979.0 67.054573 9573.0 79.054337 8931.0 81.07003 26116.0 83.085831 4707.0 91.053993 4274.0 93.069946 14939.0 95.085617 16737.0 97.746193 2815.0 104.269043 2581.0 105.069923 15712.0 107.085426 40337.0 109.101173 14785.0 111.080177 2889.0 119.085571 14716.0 121.101013 25100.0 131.085419 16430.0 133.101303 33883.0 135.105423 5141.0 135.116714 99109.0 145.100876 25516.0 147.116837 49005.0 149.132614 9748.0 151.111542 9894.0 157.100739 3593.0 159.116821 48664.0 161.132233 36327.0 163.111572 3684.0 171.11731 2711.0 173.132614 49046.0 175.148361 41126.0 177.127716 4087.0 185.132828 25811.0 187.147919 11065.0 189.163208 5530.0 191.142242 3454.0 199.129272 4272.0 199.148254 65677.0 201.164429 3538.0 203.178879 11700.0 213.163559 23958.0 215.17955 65765.0 217.157394 5859.0 255.210434 529511.0 273.220947 527673.0 291.157623 15257.0 291.192413 276339.0 291.231079 66890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113622 PEPMASS=211.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Nitro-DL-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O INCHI=InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13) INCHIAUX=GTVVZTAFGPQSPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113622 SCANS=11188 59.37104 2554.0 65.039032 13890.0 75.685661 2560.0 79.656258 2483.0 91.054176 23229.0 92.049568 178391.0 92.375488 4420.0 94.064957 5837.0 117.057159 11626.0 118.065308 15956.0 119.060417 46371.0 119.072952 136209.0 120.04435 489032.0 130.041138 6536.0 131.060928 3412.0 134.023438 12863.0 138.054672 24158.0 147.055161 14630.0 148.039276 15333.0 148.063034 16139.0 151.062683 92480.0 152.034134 5486.0 164.298737 2697.0 165.065826 6344698.0 176.034943 4381.0 194.044601 95634.0 211.071106 623018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113623 PEPMASS=209.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Nitro-DL-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O INCHI=InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13) INCHIAUX=GTVVZTAFGPQSPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113623 SCANS=11189 72.008751 184297.0 73.233917 3155.0 82.405113 2451.0 87.925278 11691.0 88.925629 3372.0 92.050636 19109.0 93.034477 5662.0 101.025871 2648.0 102.034866 11265.0 103.920082 13444.0 104.294693 3504.0 104.920517 4775.0 117.034599 21173.0 120.045624 17944.0 121.029503 49785.0 123.946533 3004.0 130.053864 4270.0 131.037567 15316.0 133.029633 20702.0 134.037476 4750.0 136.040466 469305.0 147.057388 3161.0 148.040527 1525735.0 149.048584 5361.0 161.404236 3043.0 163.051376 5871.0 164.035187 5774.0 165.066666 30587.0 166.050522 9248.0 168.762634 3278.0 180.938629 4594.0 192.03035 1734500.0 209.056808 200269.0 211.533981 3404.0 217.559982 2941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113624 PEPMASS=465.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rhapontin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O INCHI=InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 INCHIAUX=GKAJCVFOJGXVIA-DXKBKAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113624 SCANS=11190 71.013344 5160.0 85.028877 4065.0 85.362083 2595.0 92.38974 3099.0 100.049187 2712.0 122.927002 2640.0 161.045349 25497.0 224.047897 34854.0 225.058121 4596.0 241.009872 3670.0 241.050781 328743.0 242.058685 179122.0 257.082153 2265820.0 419.134918 600256.0 465.140686 79385.0 488.691467 2961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113625 PEPMASS=419.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rhapontin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O INCHI=InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 INCHIAUX=GKAJCVFOJGXVIA-DXKBKAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113625 SCANS=11191 51.34935 2713.0 52.502529 3430.0 62.172901 2901.0 70.635712 3121.0 71.013542 22975.0 73.02932 3187.0 74.51841 3314.0 85.029533 6534.0 101.024071 19077.0 104.292236 3486.0 112.371727 3466.0 113.024292 13715.0 118.667664 3983.0 143.034973 6206.0 155.187607 3436.0 161.045715 32438.0 172.052948 45881.0 180.057358 6717.0 183.044418 5448.0 185.059982 14650.0 204.042938 32703.0 213.057022 12080.0 214.063675 6936.0 220.912277 3558.0 224.047852 120228.0 225.055817 33479.0 240.041489 5240.0 241.050583 1111285.0 242.058411 540618.0 257.082001 5149216.0 267.002319 3522.0 275.09256 40860.0 299.0896 10650.0 419.134735 428526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113626 PEPMASS=443.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rhapontin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O INCHI=InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 INCHIAUX=GKAJCVFOJGXVIA-DXKBKAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113626 SCANS=11192 50.300961 3066.0 51.262199 2863.0 58.193432 2844.0 58.93169 2753.0 71.719559 2772.0 83.064056 2695.0 96.55677 3153.0 112.104553 2615.0 112.126518 2868.0 124.893608 2678.0 128.379364 3055.0 185.041687 12590.0 210.701706 4867.0 229.969284 2664.0 400.648407 3107.0 443.130249 3620019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113627 PEPMASS=421.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rhapontin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O INCHI=InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 INCHIAUX=GKAJCVFOJGXVIA-DXKBKAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113627 SCANS=11193 51.641472 2454.0 69.033661 6050.0 72.023682 2675.0 73.028503 4274.0 81.034103 3723.0 85.028603 43568.0 92.385643 2777.0 97.028122 13696.0 103.039032 5513.0 107.048714 10301.0 109.028107 2732.0 121.064629 2736.0 123.04451 4311.0 127.03849 9852.0 131.049469 4253.0 135.043961 27788.0 137.05986 26150.0 145.049973 18276.0 147.043976 3213.0 149.05986 20672.0 150.067886 3874.0 157.064957 3125.0 159.044144 22347.0 161.058792 4222.0 173.060699 3177.0 177.05336 2811.0 181.065414 11106.0 195.080048 5092.0 197.058929 3844.0 199.075073 29207.0 201.054138 4754.0 209.06015 3291.0 223.07486 14674.0 226.058502 4252.0 227.070358 16643.0 239.071396 2771.0 241.085388 5202.0 243.067078 3369.0 251.069733 11441.0 255.101532 3671.0 258.088593 39456.0 259.095398 487478.0 266.995728 2964.0 269.081238 10898.0 271.095825 142944.0 273.111328 2780.0 283.095703 83520.0 293.079315 3223.0 295.094818 18798.0 297.111786 4461.0 301.105957 77023.0 313.104187 2922.0 321.111664 3809.0 325.106354 68347.0 337.107147 6159.0 349.107971 15438.0 355.117279 4757.0 367.116547 28460.0 384.495178 2988.0 385.12677 32120.0 403.138885 17483.0 421.14798 146380.0 421.204437 15555.0 421.3302 3560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113628 PEPMASS=440.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3-methoxyphenyl)-5-phenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidi no[1,5-b]beta-carbolin-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccccc4)N3C2=S)c1 INCHI=InChI=1S/C26H21N3O2S/c1-31-18-11-7-10-17(14-18)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)32)16-8-3-2-4-9-16/h2-14,22,24,27H,15H2,1H3 INCHIAUX=UCKCPSODOHUIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113628 SCANS=11194 62.060459 3082.0 77.978577 2777.0 85.064972 3252.0 91.054413 68729.0 91.714073 2616.0 92.376328 3898.0 102.090477 3005.0 115.054192 4207.0 126.897697 2689.0 130.065125 24670.0 136.207184 3388.0 144.080933 16529.0 150.055038 3176.0 162.054977 5618.0 166.032211 14600.0 169.076065 75565.0 200.039734 4942.0 201.455154 3255.0 204.08107 6436.0 206.096497 110735.0 218.096329 557878.0 219.104141 424254.0 220.111969 102789.0 221.038193 19518.0 223.052948 27899.0 230.096939 26876.0 232.11203 27100.0 247.122589 58636.0 258.09079 139020.0 283.263885 14843.0 291.095032 14767.0 311.084381 6867.0 317.073151 4992.0 340.320862 28469.0 349.089081 29274.0 362.095428 110273.0 381.159973 6521.0 440.14212 2473789.0 440.408295 169437.0 817.292053 3120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113629 PEPMASS=438.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3-methoxyphenyl)-5-phenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidi no[1,5-b]beta-carbolin-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccccc4)N3C2=S)c1 INCHI=InChI=1S/C26H21N3O2S/c1-31-18-11-7-10-17(14-18)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)32)16-8-3-2-4-9-16/h2-14,22,24,27H,15H2,1H3 INCHIAUX=UCKCPSODOHUIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113629 SCANS=11195 57.975311 519134.0 82.415863 3897.0 87.642357 2661.0 92.395309 3886.0 162.002747 2853.0 184.755997 2627.0 205.007355 14451.0 209.057968 2983.0 209.077545 5772.0 216.082031 12660.0 218.097443 168108.0 220.031204 759328.0 289.080963 17986.0 301.337555 2701.0 303.224243 4358.0 354.354614 3344.0 417.980927 3334.0 438.128265 1395833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113630 PEPMASS=474.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3-methoxyphenyl)-5-phenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidi no[1,5-b]beta-carbolin-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccccc4)N3C2=S)c1 INCHI=InChI=1S/C26H21N3O2S/c1-31-18-11-7-10-17(14-18)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)32)16-8-3-2-4-9-16/h2-14,22,24,27H,15H2,1H3 INCHIAUX=UCKCPSODOHUIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113630 SCANS=11196 51.96236 2155.0 57.97514 3241.0 77.588966 2382.0 92.39772 2731.0 95.191368 2341.0 136.234055 2543.0 211.970383 3210.0 220.031693 11325.0 379.159515 2769.0 438.128632 24706.0 454.001373 2443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113631 PEPMASS=457.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=EGCG CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 INCHIAUX=WMBWREPUVVBILR-WIYYLYMNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113631 SCANS=11197 67.501022 2873.0 82.394943 3337.0 87.980347 2639.0 92.37043 2880.0 95.118271 2572.0 104.279793 3530.0 123.007973 3548.0 125.024384 222871.0 137.024399 11765.0 161.024551 26977.0 165.018661 4618.0 166.998947 5390.0 167.035248 6007.0 169.014313 1003444.0 177.055359 3122.0 193.014328 18391.0 197.153503 2885.0 207.802841 13047.0 218.443024 2868.0 219.067169 4202.0 243.064865 2736.0 269.044525 5742.0 287.057159 24918.0 303.437073 4130.0 304.687469 2665.0 305.066528 69272.0 319.045441 4573.0 320.886688 4646.0 331.047974 21109.0 457.077148 200755.0 466.176727 3099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113632 PEPMASS=459.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EGCG CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 INCHIAUX=WMBWREPUVVBILR-WIYYLYMNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113632 SCANS=11198 51.114632 3244.0 74.133568 2617.0 77.734932 2964.0 92.365967 3194.0 123.044319 13260.0 132.530151 2858.0 139.039047 1279612.0 151.038956 210480.0 153.01828 164576.0 153.029327 5073.0 163.038818 39952.0 167.614807 3274.0 181.049286 28124.0 187.040039 3272.0 195.065216 3093.0 196.885788 2800.0 205.049561 23005.0 271.059113 10440.0 289.070618 180966.0 307.080811 53666.0 459.092743 69923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113633 PEPMASS=579.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(5,9,16-triacetyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec- 14-yl)pentanoic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)O)CCC12 INCHI=InChI=1S/C30H46O8/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32/h16,20-26,28H,7-15H2,1-6H3,(H,34,35) INCHIAUX=QZUORFHTBYGMJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113633 SCANS=11199 56.49358 2434.0 57.975288 50437.0 59.013458 27611.0 64.179291 2870.0 72.211838 2731.0 92.39782 4063.0 104.308167 2783.0 139.954788 3977.0 207.991989 14737.0 208.011734 3583.0 253.910217 29753.0 281.905029 51541.0 341.995605 6985.0 363.290497 4951.0 385.96759 6385.0 389.270203 3653.0 431.280609 5829.0 449.290436 71888.0 466.929138 3861.0 471.259644 3240.0 491.301666 316554.0 510.922424 105072.0 533.312012 770576.0 578.906189 35379.0 580.532532 3427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113634 PEPMASS=533.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(5,9,16-triacetyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec- 14-yl)pentanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)O)CCC12 INCHI=InChI=1S/C30H46O8/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32/h16,20-26,28H,7-15H2,1-6H3,(H,34,35) INCHIAUX=QZUORFHTBYGMJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113634 SCANS=11200 82.024307 3510.0 92.401169 3855.0 94.455269 4151.0 128.179291 3940.0 134.773224 3776.0 150.775101 3548.0 154.876434 3858.0 231.554047 4059.0 269.779846 4327.0 339.922363 3640.0 363.290833 73992.0 371.263 4440.0 389.269714 64164.0 407.282257 45949.0 423.774811 3942.0 428.978424 8274.0 431.280426 93068.0 448.981079 5558.0 449.291138 805778.0 473.292328 15349.0 491.302002 4173842.0 512.973328 5459.0 533.312439 7051150.0 551.323059 20289.0 753.124634 4124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113635 PEPMASS=557.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(5,9,16-triacetyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec- 14-yl)pentanoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)O)CCC12 INCHI=InChI=1S/C30H46O8/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32/h16,20-26,28H,7-15H2,1-6H3,(H,34,35) INCHIAUX=QZUORFHTBYGMJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113635 SCANS=11201 53.814579 2979.0 73.953293 3664.0 83.010689 14380.0 92.378487 3781.0 157.98024 3838.0 317.870789 3269.0 355.26239 7283.0 377.243378 40551.0 415.209656 3053.0 437.266113 95653.0 497.287598 207213.0 510.778839 3002.0 552.27948 3156.0 557.308899 4475796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113636 PEPMASS=607.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=diosmin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113636 SCANS=11202 50.039139 3192.0 50.503738 3339.0 58.304089 3188.0 60.12606 3865.0 69.958099 3189.0 78.546494 3585.0 79.209122 3255.0 122.680206 3170.0 133.628326 4117.0 136.654633 3741.0 211.251709 4054.0 284.032684 1500936.0 291.649384 3481.0 297.041107 4227.0 299.056122 3993585.0 341.065582 17256.0 524.184998 3945.0 552.819519 3409.0 607.167236 2427239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113637 PEPMASS=609.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=diosmin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113637 SCANS=11203 57.033691 23408.0 57.801411 3578.0 60.542679 4293.0 62.746529 3760.0 71.049469 199259.0 75.044083 14310.0 75.466759 3995.0 79.87175 3690.0 85.028587 271747.0 86.726913 3893.0 87.043861 4094.0 95.940292 3719.0 106.757217 3873.0 111.043854 3986.0 129.054443 73433.0 147.064774 18163.0 148.19194 3850.0 209.913208 7589.0 262.394073 4073.0 286.046539 172610.0 299.715759 7483.0 300.065308 5098.0 301.070038 6946982.0 302.43222 6819.0 373.452209 4091.0 411.109528 5110.0 447.128815 8343.0 463.122589 3187518.0 566.078796 3957.0 609.180298 2020488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113638 PEPMASS=631.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=diosmin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113638 SCANS=11204 57.726391 3183.0 66.743889 3349.0 92.376694 3872.0 104.287888 3442.0 106.645889 2935.0 136.214249 3402.0 147.233276 3621.0 301.067627 4382.0 323.007935 5628.0 323.050751 71134.0 331.099121 58360.0 346.403687 3235.0 616.138977 5442.0 631.162659 4431096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113639 PEPMASS=1215.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=diosmin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113639 SCANS=11205 92.382713 8261.0 96.25975 5658.0 98.728851 5306.0 189.478271 6929.0 243.10997 6867.0 284.032745 400360.0 299.056152 1132253.0 607.167419 1634207.0 1050.884033 6368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113640 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1COc1ccccc1 INCHI=InChI=1S/C17H16O4/c1-20-16-9-7-13(8-10-17(18)19)11-14(16)12-21-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,18,19)/b10-8+ INCHIAUX=PJOWRUHHQOQDQD-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113640 SCANS=11206 52.838879 2262.0 54.590389 2191.0 60.550549 2450.0 69.467644 2339.0 73.961281 2164.0 79.05468 5390.0 82.415588 2570.0 91.054413 18091.0 105.069901 17469.0 107.049232 501508.0 115.054283 34242.0 117.069969 38405.0 119.050209 2888.0 119.085693 31095.0 119.761169 2517.0 121.064857 4736.0 129.069855 3245.0 132.056915 14808.0 133.064835 13834.0 135.080338 3321.0 143.049164 33667.0 145.051651 4210.0 145.064789 124765.0 147.080429 23988.0 149.059525 22471.0 161.059738 249981.0 163.075516 14295.0 173.059814 78480.0 177.054901 2747.0 179.070679 3753.0 189.065475 4479.0 191.070343 1523899.0 219.854355 2934.0 229.083023 3053.0 240.23288 5485.0 243.10112 11730.0 267.101288 25897.0 268.841248 2438.0 285.111511 14113.0 285.179047 11988.0 285.291321 4317.0 290.866669 2796.0 303.6745 2674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113641 PEPMASS=267.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1COc1ccccc1 INCHI=InChI=1S/C17H16O4/c1-20-16-9-7-13(8-10-17(18)19)11-14(16)12-21-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,18,19)/b10-8+ INCHIAUX=PJOWRUHHQOQDQD-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113641 SCANS=11207 53.03928 15375.0 56.098629 2246.0 68.880051 2109.0 73.960831 3095.0 79.054688 61811.0 91.054443 20205.0 95.049278 3737.0 95.760063 2545.0 107.049248 615498.0 115.054314 25970.0 117.070061 32961.0 118.078117 4187.0 119.048759 4474.0 131.04892 10605.0 135.044113 3059.0 136.222473 3101.0 143.04924 173111.0 144.057236 14868.0 145.064926 141843.0 146.072479 28630.0 158.036041 5281.0 161.059784 57270.0 164.049149 20534.0 171.055374 54099.0 173.059845 927374.0 174.067627 25570.0 176.047043 4299.0 191.070328 640172.0 202.895248 4919.0 214.086273 24293.0 220.906296 15010.0 230.528549 2427.0 235.070663 12282.0 239.104675 3020.0 243.921982 5009.0 244.075272 9957.0 246.577454 4702.0 249.090775 5386.0 267.10144 157118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113642 PEPMASS=283.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1COc1ccccc1 INCHI=InChI=1S/C17H16O4/c1-20-16-9-7-13(8-10-17(18)19)11-14(16)12-21-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,18,19)/b10-8+ INCHIAUX=PJOWRUHHQOQDQD-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113642 SCANS=11208 50.58746 2376.0 52.762199 2173.0 59.977509 2565.0 71.55677 2039.0 72.168251 2656.0 90.471581 2207.0 93.034523 743389.0 103.098511 2082.0 105.070717 2678.0 112.985161 4262.0 115.583717 2218.0 119.050323 4309.0 120.275459 2500.0 131.376633 2531.0 133.066101 4854.0 147.045303 3070.0 152.978546 3801.0 174.033096 9749.0 189.056137 3735.0 193.066696 11059.0 206.022247 13354.0 207.081573 31546.0 216.990417 12255.0 223.076965 20636.0 239.082123 3541.0 239.107819 37489.0 239.202164 4998.0 242.989227 2516.0 251.071365 91349.0 254.985306 4990.0 264.975861 3553.0 282.979095 71193.0 283.098511 247708.0 283.13501 46950.0 283.191345 42817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113643 PEPMASS=519.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl}-3-(3,4,5-trimet hoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC INCHI=InChI=1S/C30H30O8/c1-33-25-15-19(16-26(34-2)29(25)37-5)7-13-23(31)21-9-11-22(12-10-21)24(32)14-8-20-17-27(35-3)30(38-6)28(18-20)36-4/h7-18H,1-6H3/b13-7+,14-8+ INCHIAUX=JGABKNAYCZRLJE-FNCQTZNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113643 SCANS=11209 53.038921 4351.0 53.601631 3004.0 70.588928 3338.0 74.703857 3653.0 82.3937 3056.0 91.054176 18302.0 92.372032 3149.0 99.043953 14659.0 104.279472 3787.0 105.033524 122092.0 119.049118 23562.0 127.03923 4012.0 133.028427 138498.0 143.049255 19311.0 147.044113 22186.0 152.046753 6782.0 153.054291 5476.0 154.062317 68620.0 157.028351 62128.0 159.043976 7214.0 160.053421 3852.0 161.059967 5824.0 162.067581 32367.0 163.038635 8070.0 163.074783 5624.0 166.062607 3771.0 167.070465 19123.0 168.078201 30694.0 169.08577 65342.0 175.038742 68392.0 176.046738 5002.0 177.054749 8265.0 178.062103 41090.0 181.086105 8118.0 183.043884 28353.0 189.054123 13379.0 190.06221 163268.0 191.033585 59418.0 191.070312 15993.0 193.085907 108076.0 195.06543 6299.0 195.163971 3641.0 206.056686 74848.0 207.064499 40785.0 221.080566 529345.0 237.090942 15824.0 238.098816 7284.0 239.069733 7831.0 251.069855 8069.0 254.093903 4769.0 264.075439 5110.0 265.085968 16263.0 266.09317 7446.0 267.06485 6060.0 269.117065 3965.0 277.085449 4639.0 279.066162 3841.0 281.08075 14165.0 282.088654 19750.0 286.083923 6947.0 293.079407 12753.0 295.096313 5015.0 297.112274 38375.0 298.083099 50246.0 305.08075 22675.0 309.075073 7451.0 309.112335 27571.0 310.083435 4063.0 311.127197 6313.0 314.078094 138139.0 319.096039 6925.0 320.105621 6593.0 321.075684 7486.0 325.106567 169264.0 329.101471 44442.0 333.111786 4525.0 335.091919 4927.0 336.100311 19574.0 343.116974 314802.0 351.122101 213997.0 429.132843 5518.0 443.149292 6005.0 455.148132 18708.0 457.128235 5521.0 458.134003 5311.0 471.143402 14616.0 472.152069 3755.0 473.157623 54690.0 477.192474 15788.0 487.171082 29332.0 488.179657 12129.0 489.152405 12663.0 501.189789 35928.0 503.169525 4710.0 504.17804 24783.0 519.200928 3360075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113644 PEPMASS=541.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl}-3-(3,4,5-trimet hoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC INCHI=InChI=1S/C30H30O8/c1-33-25-15-19(16-26(34-2)29(25)37-5)7-13-23(31)21-9-11-22(12-10-21)24(32)14-8-20-17-27(35-3)30(38-6)28(18-20)36-4/h7-18H,1-6H3/b13-7+,14-8+ INCHIAUX=JGABKNAYCZRLJE-FNCQTZNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113644 SCANS=11210 57.27911 2800.0 66.738564 3252.0 81.167473 2761.0 92.372337 4228.0 104.279808 4568.0 118.648117 3392.0 196.974258 3170.0 387.96637 3094.0 526.158081 10905.0 541.182861 1540453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113645 PEPMASS=563.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-{4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl}-3-(3,4,5-trimet hoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC INCHI=InChI=1S/C30H30O8/c1-33-25-15-19(16-26(34-2)29(25)37-5)7-13-23(31)21-9-11-22(12-10-21)24(32)14-8-20-17-27(35-3)30(38-6)28(18-20)36-4/h7-18H,1-6H3/b13-7+,14-8+ INCHIAUX=JGABKNAYCZRLJE-FNCQTZNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113645 SCANS=11211 71.352379 2379.0 82.151062 2577.0 82.39621 3544.0 87.126541 3001.0 104.279709 2999.0 106.751259 2662.0 118.648811 2757.0 290.948456 5094.0 295.889252 2812.0 452.924652 2862.0 478.978241 3285.0 562.983826 16628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113646 PEPMASS=553.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-{4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl}-3-(3,4,5-trimet hoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC INCHI=InChI=1S/C30H30O8/c1-33-25-15-19(16-26(34-2)29(25)37-5)7-13-23(31)21-9-11-22(12-10-21)24(32)14-8-20-17-27(35-3)30(38-6)28(18-20)36-4/h7-18H,1-6H3/b13-7+,14-8+ INCHIAUX=JGABKNAYCZRLJE-FNCQTZNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113646 SCANS=11212 60.537312 2532.0 61.6124 2364.0 62.576839 2400.0 75.140984 2353.0 92.376244 3549.0 101.626556 2969.0 111.192459 2739.0 136.203903 2992.0 428.977783 12481.0 448.988556 5754.0 532.980347 3142.0 543.144836 3070.0 552.98468 5269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113647 PEPMASS=737.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({5-[(2-carboxyphenylcarbonyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(1-methy lvinyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl}oxycarbonyl)ben zoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)c3ccccc3C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)c6ccccc6C(=O)O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C46H58O8/c1-27(2)28-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50/h8-15,28,33-37H,1,16-26H2,2-7H3,(H,47,48)(H,49,50) INCHIAUX=MONAOJUXJOXWQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113647 SCANS=11213 53.611679 3302.0 59.201908 3058.0 68.219048 3526.0 73.782532 3608.0 90.933258 6992.0 92.37767 4165.0 105.920464 4918.0 119.050056 13704.0 121.029648 190948.0 134.037506 359349.0 147.008469 22139.0 149.024399 19349.0 165.003647 5766.0 165.019394 152556.0 210.954498 15066.0 372.266388 5793.0 409.349152 5192.0 421.347412 7045.0 437.343109 7714.0 490.309509 6201.0 522.30072 6361.0 571.379333 5618.0 587.370056 23842.0 589.39093 15598.0 654.333557 3804.0 693.41333 5783.0 737.407104 2173749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113648 PEPMASS=761.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({5-[(2-carboxyphenylcarbonyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(1-methy lvinyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl}oxycarbonyl)ben zoic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)c3ccccc3C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)c6ccccc6C(=O)O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C46H58O8/c1-27(2)28-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50/h8-15,28,33-37H,1,16-26H2,2-7H3,(H,47,48)(H,49,50) INCHIAUX=MONAOJUXJOXWQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113648 SCANS=11214 60.27924 4243.0 60.60181 3214.0 62.061199 3196.0 62.696831 3373.0 76.14048 3786.0 81.070068 7647.0 95.085548 8276.0 104.278831 4429.0 105.069901 4683.0 109.100677 5719.0 119.08564 5135.0 121.101562 4279.0 122.710983 4330.0 137.132431 7599.0 171.005417 21899.0 173.132919 3365.0 177.522888 4481.0 189.015762 746352.0 230.041824 8878.0 244.611755 3785.0 291.570526 4057.0 308.021118 3956.0 595.37561 1496012.0 636.402344 82679.0 761.402222 1101939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113649 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113649 SCANS=11215 60.546532 2298.0 81.049744 2098.0 84.453987 2051.0 100.752281 2193.0 136.22908 2938.0 166.505417 2221.0 191.056076 144820.0 216.923401 4263.0 284.911041 5379.0 319.810791 2339.0 332.487732 2415.0 353.088348 12517.0 370.306946 2418.0 372.350769 2318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113650 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113650 SCANS=11216 50.617489 2698.0 59.013241 3027.0 64.782852 3452.0 71.01329 4175.0 84.693832 2555.0 85.029152 43139.0 87.0084 12240.0 92.388359 3104.0 93.034241 15140.0 111.045143 5236.0 127.039749 21381.0 130.072968 3258.0 135.045074 21045.0 157.992325 2987.0 161.023956 90482.0 173.045654 24569.0 179.034729 77960.0 190.512695 3288.0 191.055908 6185409.0 200.988693 2822.0 216.922485 5829.0 284.908325 12331.0 353.087463 612204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113651 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113651 SCANS=11217 77.725212 2500.0 89.038361 4490.0 92.386978 3593.0 99.822006 2317.0 117.033478 12237.0 135.043808 39963.0 145.028076 63873.0 155.244522 2335.0 163.038818 1707095.0 165.183472 2312.0 181.049942 4438.0 337.089386 5303.0 355.097565 4893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113652 PEPMASS=377.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113652 SCANS=11218 81.730049 2378.0 90.665779 2719.0 91.778801 2560.0 103.371567 3098.0 104.288719 2919.0 118.469856 2702.0 118.653763 3221.0 163.039307 5938.0 179.031403 4164.0 185.020447 17527.0 197.041931 16815.0 209.309464 5585.0 215.051956 49320.0 234.348022 2567.0 258.456818 2757.0 331.079803 3700.0 359.07608 22327.0 377.08374 1905913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113653 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113653 SCANS=11219 54.028252 2792.0 55.589439 2430.0 59.770828 2307.0 65.512756 2198.0 74.490349 2313.0 88.990044 2314.0 89.038361 4366.0 104.283707 2536.0 117.03344 9727.0 130.50267 2379.0 130.664551 2834.0 131.873245 2800.0 135.044266 34330.0 145.028458 54024.0 163.038864 1581099.0 181.04892 4618.0 182.728165 2557.0 337.091339 3961.0 355.102356 5682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113654 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113654 SCANS=11220 82.418533 2947.0 85.029114 2996.0 89.471474 2461.0 93.772408 2313.0 102.948639 9807.0 104.309776 2391.0 104.77919 2385.0 118.943939 3034.0 128.189987 2669.0 136.239899 2655.0 146.938828 21307.0 158.011383 2574.0 161.0242 15491.0 179.035141 10292.0 190.92836 23885.0 191.056213 1321130.0 203.550049 2379.0 203.901642 2505.0 212.879501 4399.0 262.860779 2573.0 280.869293 9884.0 353.088379 161689.0 618.046021 2446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113655 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gossypetin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H INCHIAUX=YRRAGUMVDQQZIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113655 SCANS=11221 60.537731 2304.0 103.814194 2546.0 104.286659 3156.0 109.029404 2958.0 111.008827 14560.0 112.985649 667382.0 121.028831 18787.0 123.008598 6088.0 129.772537 2568.0 139.003723 114965.0 149.024399 18475.0 151.040466 10870.0 164.983154 10302.0 165.990097 19357.0 166.998657 132584.0 175.041031 4043.0 177.019196 6358.0 178.998001 3952.0 180.973267 102422.0 183.0457 5164.0 185.060623 3149.0 193.985641 12733.0 194.993668 93017.0 199.040619 17794.0 201.055664 3947.0 203.035446 9964.0 208.001587 23509.0 217.050766 4223.0 227.035385 19120.0 229.051605 4971.0 230.021881 3343.0 231.03006 18258.0 243.030289 22973.0 245.045685 33416.0 248.899353 3815.0 248.960175 42833.0 255.030151 15968.0 270.868835 2592.0 271.024933 49045.0 273.040985 19847.0 288.882355 5336.0 289.033813 3921.0 299.019592 83744.0 299.055359 4272.0 316.877106 15348.0 317.030304 1593415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113656 PEPMASS=319.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gossypetin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H INCHIAUX=YRRAGUMVDQQZIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113656 SCANS=11222 52.82093 2792.0 61.561741 2501.0 84.960243 3876.0 118.641747 3089.0 121.028297 19140.0 123.043983 6285.0 125.274063 3000.0 127.002296 3548.0 137.023285 51005.0 142.026428 5675.0 149.023361 6681.0 153.019012 19395.0 162.973648 13567.0 166.996902 3846.0 169.013 107828.0 169.028854 5236.0 171.028412 3492.0 175.03923 6116.0 180.984116 17313.0 181.012848 37395.0 182.020325 2842.0 185.00705 4281.0 189.054108 3199.0 199.038956 11446.0 203.03511 6022.0 213.615143 2825.0 217.049194 14808.0 219.027588 3794.0 227.033096 4292.0 240.987381 18599.0 243.171326 3350.0 245.044006 56652.0 255.028732 4202.0 263.054871 26048.0 273.038971 76127.0 290.04126 13977.0 291.046936 3614.0 295.956848 3797.0 301.033722 46079.0 317.577087 4573.0 319.044403 5452208.0 320.525787 3880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113657 PEPMASS=635.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gossypetin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H INCHIAUX=YRRAGUMVDQQZIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113657 SCANS=11223 58.485359 3765.0 60.368889 2930.0 61.615681 3125.0 68.615227 2667.0 82.399872 4427.0 90.880142 2474.0 92.379112 3079.0 112.985519 3714.0 118.657898 3687.0 139.003281 12268.0 166.998642 18533.0 194.993286 17345.0 195.872894 3074.0 208.001572 3951.0 231.0298 5494.0 271.024811 4849.0 272.15097 2785.0 299.018005 12259.0 310.392487 3073.0 317.03009 444722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113658 PEPMASS=410.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-chlorophenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=RAKLCYFSECOGHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113658 SCANS=11224 65.284592 2660.0 66.756317 2854.0 71.693321 2241.0 71.993668 2721.0 82.41291 3256.0 92.395729 2610.0 104.308357 3113.0 126.011589 24532.0 128.050674 29063.0 157.053589 21622.0 158.024704 3465.0 184.040192 42839.0 215.117844 4001.0 217.588272 3021.0 229.134521 29201.0 229.340683 2568.0 243.113846 32251.0 257.129913 33487.0 259.108521 11818.0 272.585999 2488.0 283.108429 31357.0 305.985718 4672.0 381.721069 3178.0 410.127991 401781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113659 PEPMASS=412.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-chlorophenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=RAKLCYFSECOGHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113659 SCANS=11225 57.220409 2744.0 64.802452 2439.0 70.065323 3514.0 73.958237 3452.0 83.812714 2559.0 86.096581 20213.0 92.382973 3013.0 96.607788 2589.0 99.495132 2812.0 100.07576 18469.0 104.288399 3057.0 124.380547 3528.0 127.724411 2499.0 135.628281 2625.0 157.982681 3316.0 158.060638 11137.0 158.096466 24075.0 184.09938 21907.0 185.107407 3148.0 186.05484 11535.0 201.370529 2893.0 213.138458 10008.0 216.088715 14514.0 227.080933 3865.0 229.097534 3504.0 229.133148 21391.0 245.128571 89854.0 257.128296 435380.0 275.141083 5380.0 276.884521 3185.0 285.123169 1275284.0 298.154266 11542.0 412.10788 11804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113660 PEPMASS=434.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-chlorophenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=RAKLCYFSECOGHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113660 SCANS=11226 52.869171 2736.0 104.293694 3517.0 157.985641 4631.0 210.711548 5034.0 336.580292 3259.0 363.05014 26037.0 416.117554 4934.0 434.123779 4703367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113661 PEPMASS=456.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-chlorophenyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=RAKLCYFSECOGHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113661 SCANS=11227 66.758369 2641.0 86.699944 2205.0 103.184792 2380.0 122.204422 2753.0 128.050461 4190.0 139.752167 2110.0 148.65683 2395.0 150.128601 2329.0 157.99765 2529.0 159.322937 2612.0 184.039169 3746.0 208.784164 5142.0 229.135086 4242.0 243.115219 3946.0 283.107483 2921.0 410.127625 89103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113662 PEPMASS=424.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H22ClN3O3/c24-18-9-3-4-10-19(18)25-21(28)15-27-20-11-5-2-8-16(20)17(14-22(27)29)23(30)26-12-6-1-7-13-26/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,25,28) INCHIAUX=URIDSVQRACSIAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113662 SCANS=11228 69.07003 3280.0 79.419968 3325.0 84.080803 4960.0 98.096527 31193.0 100.5093 2718.0 108.052597 2631.0 112.076118 23131.0 133.628311 2853.0 158.060089 4907.0 186.055099 29537.0 206.036987 3821.0 213.065582 5410.0 225.138107 22414.0 241.133514 13369.0 257.128143 101536.0 257.158569 3479.0 269.128021 602329.0 273.061676 5716.0 297.122925 1835544.0 299.062134 3810.0 300.062195 5575.0 301.056 40765.0 310.15567 20257.0 424.124603 10330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113663 PEPMASS=446.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H22ClN3O3/c24-18-9-3-4-10-19(18)25-21(28)15-27-20-11-5-2-8-16(20)17(14-22(27)29)23(30)26-12-6-1-7-13-26/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,25,28) INCHIAUX=URIDSVQRACSIAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113663 SCANS=11229 51.412472 3065.0 53.479038 3874.0 79.091858 3058.0 79.315063 3642.0 113.74099 2976.0 138.009888 4014.0 145.708496 4038.0 185.411758 4083.0 206.036285 23989.0 210.683868 4528.0 360.910767 3986.0 363.048859 28698.0 425.075104 23201.0 425.576172 30596.0 426.07312 28202.0 428.113892 12591.0 446.123749 8246780.0 464.137482 6397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113664 PEPMASS=503.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hypericin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 INCHI=InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3 INCHIAUX=BTXNYTINYBABQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113664 SCANS=11230 57.535511 2611.0 66.216789 2811.0 66.607826 2737.0 72.88797 3087.0 87.212936 3748.0 136.210342 3103.0 198.918701 3029.0 213.222702 2693.0 240.770187 3113.0 425.664032 3778.0 459.089203 20732.0 461.070679 6794.0 487.045441 17007.0 503.077606 4392190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113665 PEPMASS=348.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-2-benzyl-2-hydroisoquinoline-1,3,4-trione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=O)N(Cc1ccccc1)C(=O)C2=O INCHI=InChI=1S/C18H15NO5/c1-23-14-8-12-13(9-15(14)24-2)17(21)19(18(22)16(12)20)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3 INCHIAUX=MHEUQZFWTAJJSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113665 SCANS=11231 54.268459 2361.0 55.480659 2201.0 73.961647 2353.0 89.777153 2453.0 92.385628 2927.0 212.562256 2903.0 258.68689 2296.0 307.049133 3053.0 325.057251 2940.0 348.083466 974837.0 351.111206 2605.0 366.094208 12775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113666 PEPMASS=326.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-2-benzyl-2-hydroisoquinoline-1,3,4-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=O)N(Cc1ccccc1)C(=O)C2=O INCHI=InChI=1S/C18H15NO5/c1-23-14-8-12-13(9-15(14)24-2)17(21)19(18(22)16(12)20)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3 INCHIAUX=MHEUQZFWTAJJSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113666 SCANS=11232 61.823002 2728.0 65.038918 22669.0 67.89579 3049.0 83.413254 2647.0 91.054298 2717050.0 91.279083 3074.0 100.253242 3098.0 132.080795 3088.0 132.875229 2860.0 136.219742 3214.0 190.438644 3006.0 215.222534 2901.0 220.060089 636717.0 248.054779 249485.0 266.065186 51664.0 279.921875 2959.0 298.107269 10830.0 308.089752 4512.0 326.101471 1582834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113667 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Neohesperidin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-QGFYHPQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113667 SCANS=11233 59.013302 7457.0 71.01313 6751.0 73.965828 4596.0 77.76535 4042.0 83.013451 21508.0 92.393051 5024.0 107.014008 9629.0 125.024193 136157.0 134.037018 40932.0 135.045685 6827.0 149.024521 4189.0 149.060715 22803.0 151.003555 139872.0 158.036621 5454.0 160.016754 5013.0 164.011368 60959.0 173.060593 16924.0 174.032333 55688.0 175.039764 4565.0 177.01918 6107.0 185.025681 4430.0 191.071671 8142.0 196.001282 114358.0 196.261917 3500.0 199.039673 93080.0 199.557373 5071.0 200.047729 24469.0 201.019348 64864.0 202.026901 8172.0 207.506027 22394.0 214.062683 7073.0 215.034836 51139.0 215.072098 18969.0 216.041901 15128.0 217.05069 43360.0 224.047363 9529.0 225.056564 4026.0 226.305557 4161.0 227.035034 23043.0 229.05069 5807.0 230.057709 6801.0 233.082382 31579.0 239.07225 17474.0 240.041916 15467.0 241.050613 39815.0 242.058304 219704.0 243.030502 4884.0 257.049683 9751.0 257.081512 137992.0 258.052826 78925.0 259.062714 4387.0 268.037781 37710.0 282.053802 6022.0 283.060577 85995.0 284.034119 5987.0 285.039459 45367.0 286.048126 387053.0 287.055359 5412.0 299.055573 14810.0 300.060089 7189.0 301.071503 2812735.0 303.44696 5183.0 310.048401 17587.0 315.088806 6419.0 325.070618 88979.0 329.034698 6747.0 343.082428 110752.0 351.315491 3887.0 355.081482 15567.0 385.090393 5919.0 389.415649 4128.0 400.440155 3977.0 403.103363 47283.0 445.116119 7737.0 447.129608 18546.0 459.117157 5862.0 463.119751 5457.0 473.076447 5192.0 489.139679 91496.0 541.067993 6650.0 591.172791 6718.0 594.158936 6729.0 609.182678 7796578.0 610.187622 23587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113668 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Neohesperidin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-QGFYHPQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113668 SCANS=11234 58.850361 2568.0 69.033821 12133.0 71.049431 67724.0 85.028519 72282.0 97.62043 3433.0 100.248611 3133.0 118.667908 2920.0 129.054428 30328.0 147.064743 3593.0 153.005234 3677.0 153.018372 41705.0 165.01796 6605.0 171.02887 5636.0 177.054443 47223.0 179.034058 7095.0 195.028549 69875.0 211.640656 3110.0 219.028839 24716.0 231.028778 5343.0 245.04425 15112.0 249.039185 4050.0 261.038727 5630.0 263.054993 17430.0 281.064941 13704.0 301.070312 21419.0 302.073242 13591.0 303.08548 280278.0 315.085693 13602.0 327.085876 11671.0 345.095245 54863.0 369.094482 28941.0 395.107239 4270.0 411.107544 6927.0 413.122498 30904.0 429.116547 11877.0 431.130676 38356.0 447.128113 39654.0 449.144287 86178.0 465.137512 71528.0 491.158508 3218.0 538.68811 3788.0 557.163635 4662.0 603.869202 3072.0 611.190125 30923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113669 PEPMASS=633.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Neohesperidin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-QGFYHPQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113669 SCANS=11235 54.59602 3263.0 56.885609 3081.0 64.746353 2996.0 69.343727 3361.0 92.384178 4081.0 104.290932 3260.0 185.041473 14828.0 249.108154 3873.0 325.066864 12183.0 331.098755 120810.0 337.052032 19521.0 352.953674 3809.0 469.111389 4135.0 483.110443 3604.0 487.118988 28203.0 633.177673 3405989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113670 PEPMASS=645.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Neohesperidin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-QGFYHPQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113670 SCANS=11236 50.589371 2485.0 58.721241 2451.0 136.224899 3574.0 144.244949 3092.0 174.955902 5108.0 209.012833 6636.0 209.03244 4036.0 248.549423 3075.0 267.004395 3912.0 301.071411 69397.0 304.914093 4446.0 609.182861 328124.0 618.410217 3560.0 645.155579 26744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113671 PEPMASS=601.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-bromophenyl)phenylmethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-me thylindol-3-yl}acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37) INCHIAUX=SBWLIWHTLHBWQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113671 SCANS=11237 117.399628 3976.0 118.602303 4595.0 119.745483 3904.0 136.232803 4614.0 138.994461 111416.0 139.006485 8317.0 139.997559 4601.0 165.069321 221803.0 166.077515 1862537.0 231.735809 4690.0 244.005203 8139.0 244.995636 12479746.0 245.994095 8999.0 246.994003 10049.0 312.078827 6901.0 313.082306 9140.0 531.536926 5233.0 601.087891 2665021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113672 PEPMASS=645.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(4-bromophenyl)phenylmethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-me thylindol-3-yl}acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37) INCHIAUX=SBWLIWHTLHBWQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113672 SCANS=11238 92.405098 3924.0 92.421356 3594.0 102.034752 21886.0 111.00058 18878.0 153.01181 5788.0 154.990326 78896.0 157.052948 7407.0 158.060654 49052.0 172.076553 12923.0 254.037216 6141.0 255.045853 74843.0 268.055023 6185.0 269.029114 9074.0 269.060394 81297.0 270.068939 66498.0 279.04541 6289.0 282.033112 68954.0 284.084808 6463.0 285.987732 79601.0 294.068878 7271.0 296.048767 16356.0 297.055969 541445.0 301.050598 33278.0 310.066406 4131.0 312.079803 364773.0 329.047272 40242.0 372.886444 5528.0 385.806061 3718.0 446.063049 7066.0 448.496002 3422.0 461.086639 111744.0 563.104797 4332.0 571.076355 6812.0 580.967407 28330.0 584.055359 36459.0 597.060425 22577.0 599.074829 2893353.0 644.970642 21526.0 645.081482 46211.0 1046.540283 4065.0 1097.321655 4109.0 1105.911255 3923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113673 PEPMASS=623.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-bromophenyl)phenylmethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-me thylindol-3-yl}acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37) INCHIAUX=SBWLIWHTLHBWQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113673 SCANS=11239 97.46254 4407.0 115.200348 4320.0 129.631165 3947.0 157.999329 5287.0 166.077148 26505.0 167.082504 6001.0 236.629379 6031.0 244.994324 31796.0 246.994156 68662.0 247.995667 17781.0 407.725159 4916.0 608.050049 7946.0 619.06543 10050.0 621.057922 6438.0 623.069885 17203348.0 627.111572 10672.0 660.056519 5150.0 664.092529 8566.0 999.101868 6288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113674 PEPMASS=599.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(4-bromophenyl)phenylmethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-me thylindol-3-yl}acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37) INCHIAUX=SBWLIWHTLHBWQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113674 SCANS=11240 83.682617 4273.0 87.02285 4140.0 92.407082 5489.0 102.034821 187331.0 111.000664 120939.0 118.686478 5592.0 136.250137 6365.0 138.995193 4494.0 142.06575 5667.0 144.045303 16846.0 146.024658 25081.0 146.060394 5155.0 153.011215 62133.0 154.990417 122167.0 157.053238 92182.0 158.06102 608228.0 170.115234 4536.0 172.076828 53697.0 188.071899 6415.0 190.052673 6022.0 190.087692 6770.0 205.074265 9119.0 208.836533 4609.0 229.956192 5114.0 244.997269 7257.0 254.037354 80999.0 255.0457 555930.0 257.025208 19062.0 257.992493 9038.0 261.079926 7204.0 264.065399 6682.0 267.046204 9095.0 268.053314 54748.0 269.025787 116727.0 269.060669 575468.0 270.069122 419208.0 271.040253 24108.0 272.048889 61880.0 275.093323 6339.0 276.102966 6800.0 279.046539 58982.0 280.053894 9081.0 282.032745 624925.0 283.040863 28609.0 284.051697 12051.0 284.085114 62135.0 285.987213 605380.0 294.067963 34090.0 295.040588 41879.0 296.047882 145393.0 297.056152 3262986.0 301.050812 152127.0 301.086578 7392.0 310.064331 26117.0 311.059814 10578.0 312.079773 3170050.0 329.046143 171097.0 338.059814 7858.0 353.070282 9763.0 354.077881 29635.0 356.069214 5758.0 397.994385 10478.0 496.958923 5517.0 556.058228 23066.0 563.096619 28594.0 571.079224 76262.0 581.068176 8679.0 584.051514 114294.0 595.251831 6898.0 597.059875 148964.0 599.07489 12486127.0 602.941528 9681.0 819.279358 6403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113675 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208435 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OCC2OC(OC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)44-28-24(38)22(36)19(33)16(43-28)8-40-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19+,21+,22+,23+,24-,27-,28?/m0/s1 INCHIAUX=LVAKTTFHRFASRZ-QDPRHGNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113675 SCANS=11241 50.478668 3488.0 58.98838 3656.0 61.712372 3810.0 73.968498 4838.0 82.415962 5705.0 104.308449 4528.0 128.563049 4055.0 151.003601 36660.0 185.427231 4312.0 193.67775 3648.0 218.141083 3667.0 228.040924 5276.0 243.0298 82875.0 243.061203 4809.0 244.037933 15790.0 255.029999 61326.0 256.039368 5331.0 257.046051 32845.0 259.061249 23381.0 271.024841 180527.0 271.057495 7877.0 272.032288 51610.0 285.040771 83661.0 286.047577 32985.0 287.057037 45044.0 299.019592 667415.0 300.027374 704146.0 313.036407 8845.0 314.043152 887940.0 315.051056 2400417.0 357.061096 21367.0 495.901367 3653.0 590.783264 4215.0 623.162476 6240284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113676 PEPMASS=625.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208435 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OCC2OC(OC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)44-28-24(38)22(36)19(33)16(43-28)8-40-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19+,21+,22+,23+,24-,27-,28?/m0/s1 INCHIAUX=LVAKTTFHRFASRZ-QDPRHGNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113676 SCANS=11242 50.146221 3127.0 57.033932 44183.0 61.028721 8482.0 65.041542 3513.0 69.033653 18675.0 71.049477 353474.0 73.02887 4794.0 75.044022 22145.0 81.033661 7502.0 83.049004 23201.0 85.028587 622732.0 87.044006 16480.0 90.722847 3942.0 91.038727 4457.0 92.378998 4294.0 97.028191 39866.0 99.043777 4435.0 109.027977 6267.0 111.043732 17627.0 114.114372 3805.0 118.658234 4131.0 127.039062 41427.0 129.054489 233267.0 129.065491 7585.0 139.038803 4939.0 145.049347 44565.0 147.065094 100161.0 185.397552 5020.0 192.320557 3229.0 255.085693 7890.0 257.043549 5363.0 285.039429 29242.0 302.041412 96831.0 317.064972 5925489.0 359.073303 8181.0 461.106873 6234.0 463.121887 40108.0 479.117584 745125.0 625.175781 136268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113677 PEPMASS=647.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208435 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OCC2OC(OC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)44-28-24(38)22(36)19(33)16(43-28)8-40-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19+,21+,22+,23+,24-,27-,28?/m0/s1 INCHIAUX=LVAKTTFHRFASRZ-QDPRHGNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113677 SCANS=11243 65.24324 3607.0 71.049522 8681.0 85.02858 19794.0 131.733139 3386.0 148.060043 3221.0 169.047058 3862.0 185.042114 21292.0 226.510132 3952.0 331.099396 207659.0 338.039093 172470.0 339.045959 33908.0 382.417725 4121.0 501.098694 21230.0 548.964661 3941.0 647.157532 5232812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113678 PEPMASS=659.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208435 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OCC2OC(OC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)44-28-24(38)22(36)19(33)16(43-28)8-40-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19+,21+,22+,23+,24-,27-,28?/m0/s1 INCHIAUX=LVAKTTFHRFASRZ-QDPRHGNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113678 SCANS=11244 65.832626 2660.0 66.751503 2782.0 80.554192 3332.0 88.912437 2831.0 92.39254 3089.0 104.29953 3182.0 105.908546 2766.0 110.693573 3511.0 118.673653 3046.0 120.543671 2826.0 142.257477 2819.0 299.021027 4224.0 314.042267 12632.0 315.050751 23793.0 545.784302 3264.0 623.162354 116643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113679 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-ISOLEUCINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=AGPKZVBTJJNPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113679 SCANS=11245 69.070343 564004.0 82.391991 19977.0 85.452072 25038.0 86.096764 5866152.0 87.036888 25464.0 90.903671 36143.0 97.85141 21911.0 122.019493 32836.0 132.101807 163516.0 175.671219 22262.0 252.020157 21706.0 270.608856 22058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113680 PEPMASS=408.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20ClN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=SFZFYNRNHREGAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113680 SCANS=11246 74.127296 2807.0 82.411057 3370.0 110.041199 16406.0 126.01178 165841.0 128.05072 242224.0 129.054031 21762.0 131.037766 13205.0 142.066513 13433.0 144.046204 7669.0 156.045761 26020.0 157.038696 5094.0 157.053543 159792.0 158.024796 30767.0 158.057495 17240.0 159.05983 4230.0 169.077118 3578.0 172.040741 31727.0 174.05658 12724.0 176.035797 12605.0 183.093109 14066.0 184.040741 243874.0 185.046402 38247.0 186.047348 7158.0 202.052063 3976.0 211.124283 56352.0 212.107834 3542.0 213.103134 55005.0 223.088928 12112.0 225.103912 17411.0 227.099274 3162.0 227.119431 152571.0 229.098572 13207.0 241.098801 226158.0 241.127243 9387.0 242.13858 20470.0 243.141037 25171.0 255.114349 276114.0 256.118347 19538.0 257.093781 105953.0 257.121002 18506.0 269.129547 4811.0 270.133698 30039.0 271.108612 16124.0 271.13736 35419.0 272.113831 4111.0 273.121735 12861.0 281.093567 197015.0 296.112823 19264.0 297.116577 33318.0 317.529388 2970.0 330.387817 3833.0 408.112427 2678703.0 408.165253 517397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113681 PEPMASS=410.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20ClN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=SFZFYNRNHREGAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113681 SCANS=11247 62.683689 2498.0 66.741524 2925.0 70.065453 5878.0 73.44416 2494.0 73.951721 2637.0 82.065247 10195.0 82.396507 2877.0 84.080772 17199.0 92.375038 3416.0 96.044708 3321.0 98.060059 10639.0 158.060776 4557.0 160.075867 10606.0 186.055191 29155.0 188.070419 5059.0 227.117203 5875.0 243.1129 45325.0 255.112457 535756.0 269.127289 3037.0 270.131561 15537.0 271.134583 16850.0 283.107422 1645228.0 296.139404 15994.0 297.123657 11138.0 298.126007 60702.0 299.099915 13733.0 299.131073 87827.0 366.763489 2995.0 372.776642 3362.0 409.151794 2866.0 543.560486 2695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113682 PEPMASS=432.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20ClN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=SFZFYNRNHREGAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113682 SCANS=11248 78.541229 2757.0 82.401512 3480.0 157.967392 2693.0 165.078964 2775.0 169.850525 2907.0 399.431122 3506.0 414.093933 4199.0 432.107513 4671681.0 432.159119 222439.0 473.134827 13617.0 502.527191 3303.0 733.146667 3573.0 887.435608 3274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113683 PEPMASS=454.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20ClN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=SFZFYNRNHREGAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113683 SCANS=11249 78.499832 3140.0 80.438103 2372.0 84.053841 2544.0 92.389076 2367.0 112.985519 2774.0 116.415703 2492.0 126.878021 2392.0 157.986557 2422.0 169.506149 2611.0 183.626251 2838.0 255.113998 3641.0 408.110443 49118.0 408.155121 4993.0 597.799683 3113.0 604.529785 3105.0 687.926697 3253.0 711.892151 2514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113684 PEPMASS=411.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(Br)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11BrFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-9-3-2-7(15)4-8(9)16/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=ONULIJKIOVFEGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113684 SCANS=11250 70.212486 3325.0 73.95211 3214.0 88.343887 3304.0 89.983673 3055.0 116.571159 3261.0 137.045364 4956.0 139.991837 4951.0 149.045715 16358.0 150.053223 15675.0 151.042679 15641.0 151.06131 37157.0 163.061432 14409.0 168.021729 7616.0 181.017456 460408.0 182.025177 4742.0 182.42366 3844.0 183.032867 4236.0 195.033203 1929744.0 201.965714 15862.0 208.569534 16819.0 213.043808 14536.0 223.027969 7175935.0 236.059769 15567.0 303.215637 5113.0 393.974243 28212.0 411.986267 1473201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113685 PEPMASS=409.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(Br)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11BrFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-9-3-2-7(15)4-8(9)16/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=ONULIJKIOVFEGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113685 SCANS=11251 57.975288 4284.0 78.918617 120150.0 79.030006 2751.0 82.838951 2740.0 92.319511 2764.0 118.675972 4256.0 138.014099 4479.0 139.343781 3289.0 146.143677 3261.0 149.046921 210403.0 150.042587 3761.0 152.02887 17371.0 164.033981 54055.0 164.057907 11406.0 165.04184 317125.0 179.004135 5351.0 180.011169 533253.0 181.019073 617366.0 193.01915 52791.0 195.034683 114388.0 195.05426 4351.0 195.940689 25011.0 204.052826 4522.0 204.913696 3321.0 211.918335 14787.0 221.013947 127759.0 226.938568 5461.0 231.923599 19069.0 239.913177 16003.0 241.928711 6025.0 255.907791 5158.0 259.918732 75461.0 268.083008 3624.0 269.039673 3097.0 282.044678 12104.0 304.566803 3486.0 304.926483 5924.0 315.984039 27757.0 327.984467 36292.0 329.999512 107293.0 332.94632 18759.0 335.990173 182438.0 346.961029 18290.0 356.989136 6780.0 361.972321 6297.0 366.96637 4073.0 367.939087 3423.0 389.966919 1679004.0 409.972961 754311.0 513.479187 3018.0 517.143982 3009.0 734.658508 3549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113686 PEPMASS=433.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(Br)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11BrFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-9-3-2-7(15)4-8(9)16/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=ONULIJKIOVFEGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113686 SCANS=11252 69.55957 2977.0 92.377541 3620.0 104.282761 3247.0 134.674011 3234.0 151.891922 3188.0 173.04303 14447.0 195.03212 3122.0 204.007523 82193.0 204.028595 3171.0 223.027771 7245.0 245.009918 13061.0 433.460358 64419.0 433.968323 5268388.0 434.457733 14934.0 581.438599 3209.0 838.886292 3848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113687 PEPMASS=410.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20FN3O4/c23-17-6-2-3-7-18(17)24-20(27)14-26-19-8-4-1-5-15(19)16(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=QCRBEAAJCUATDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113687 SCANS=11253 58.659081 3131.0 62.31805 2602.0 66.748383 2539.0 92.382133 3284.0 100.075447 18111.0 114.054626 10115.0 118.662666 2948.0 126.592377 2807.0 147.165802 3099.0 183.088211 3022.0 186.054703 16098.0 198.6492 2873.0 239.740524 2650.0 239.804672 2818.0 243.111526 6604.0 259.107208 58297.0 271.107208 578895.0 289.11795 12090.0 299.102112 1979046.0 312.133698 15268.0 317.112183 13681.0 420.176514 3247.0 424.22583 2793.0 446.434235 2878.0 491.733917 3254.0 538.747009 2820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113688 PEPMASS=432.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20FN3O4/c23-17-6-2-3-7-18(17)24-20(27)14-26-19-8-4-1-5-15(19)16(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=QCRBEAAJCUATDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113688 SCANS=11254 92.385208 3566.0 106.383171 3603.0 152.794922 3228.0 259.106842 4954.0 271.107452 43684.0 272.107971 5938.0 290.122559 3007.0 299.102936 6233.0 347.083405 25699.0 365.102173 4445.0 374.149231 16677.0 375.150787 5721.0 408.27475 3271.0 411.132812 118532.0 411.634705 135923.0 412.136383 25079.0 414.121704 17342.0 420.139313 83147.0 420.639801 91381.0 421.144745 22025.0 431.647797 39914.0 432.132629 6590654.0 434.473572 4296.0 450.140106 13169.0 454.112152 4155.0 473.156219 19852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113689 PEPMASS=408.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20FN3O4/c23-17-6-2-3-7-18(17)24-20(27)14-26-19-8-4-1-5-15(19)16(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=QCRBEAAJCUATDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113689 SCANS=11255 73.969749 2866.0 86.061043 24599.0 92.050163 11961.0 107.759712 3007.0 110.041351 27156.0 128.050583 23588.0 130.065811 3602.0 142.066193 20159.0 144.045517 25998.0 146.060608 6235.0 156.045181 3837.0 156.082092 18880.0 157.053665 22340.0 158.061264 43478.0 160.076447 3372.0 172.040176 4681.0 174.055527 5885.0 174.955261 4364.0 176.034256 3725.0 184.040405 79652.0 185.04776 3801.0 186.056335 18152.0 202.050369 13599.0 215.082382 6086.0 229.097839 15269.0 243.112564 6203.0 257.093445 52253.0 260.706604 3097.0 261.104614 3525.0 271.108948 87272.0 273.08905 19592.0 279.111206 11024.0 297.053528 2774.0 297.088074 49671.0 315.098969 5137.0 348.134613 3562.0 360.13446 9780.0 388.130096 46332.0 408.138733 1140787.0 427.460907 2786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113690 PEPMASS=444.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20FN3O4/c23-17-6-2-3-7-18(17)24-20(27)14-26-19-8-4-1-5-15(19)16(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=QCRBEAAJCUATDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113690 SCANS=11256 92.396957 4162.0 106.242493 2360.0 114.909317 2310.0 115.183792 2246.0 115.260696 2317.0 161.772003 2392.0 204.791199 2104.0 209.06366 8347.0 347.882568 4019.0 408.13681 33031.0 415.868958 3153.0 426.147339 4786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113691 PEPMASS=454.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C27H22FN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=KPZCEJNDSZJQTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113691 SCANS=11257 73.964706 3174.0 92.39463 3863.0 101.760437 2736.0 110.041237 75027.0 112.985161 5911.0 116.050774 21828.0 118.172401 3251.0 118.670898 3491.0 128.050629 147388.0 128.061432 4804.0 128.959717 2937.0 129.417038 2886.0 130.066284 69753.0 132.046249 6085.0 132.081818 5590.0 136.230606 3519.0 140.0504 13631.0 142.066208 121142.0 144.045532 41301.0 146.062241 4544.0 156.045776 17368.0 157.053497 35119.0 158.024612 7141.0 158.061249 159619.0 168.045181 23006.0 169.077621 3407.0 172.040833 25801.0 174.056091 12324.0 176.035706 5548.0 184.040466 140947.0 185.048462 4852.0 186.056244 756111.0 214.153 3066.0 244.111893 4693.0 269.109711 6555.0 271.124054 23329.0 273.139435 7255.0 274.124329 5804.0 275.119171 40051.0 285.103973 4073.0 287.119751 23297.0 289.137817 10313.0 291.115814 5928.0 299.118866 28352.0 301.0979 5322.0 303.074463 7439.0 303.114075 231540.0 315.114044 34093.0 317.129791 309196.0 319.108765 68895.0 343.109039 250379.0 361.119446 3707.0 396.081635 3045.0 411.149323 10306.0 454.157928 2731103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113692 PEPMASS=456.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C27H22FN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=KPZCEJNDSZJQTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113692 SCANS=11258 55.99342 2454.0 61.526192 3343.0 77.10881 2786.0 104.284233 2990.0 105.069847 3152.0 127.731972 2812.0 130.065231 39931.0 132.080688 546168.0 144.633972 3978.0 146.096313 72448.0 156.044464 4625.0 158.059967 188026.0 160.075836 51100.0 164.341599 3001.0 166.543549 2881.0 186.054764 183322.0 208.190063 15609.0 249.655075 3000.0 271.119965 4647.0 273.138367 7113.0 289.133179 47749.0 305.127869 183276.0 317.127838 592543.0 345.122833 2590488.0 358.153564 23571.0 456.170898 192071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113693 PEPMASS=500.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C27H22FN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=KPZCEJNDSZJQTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113693 SCANS=11259 54.14151 2736.0 57.903301 2704.0 64.725433 2579.0 125.464653 3020.0 128.050583 3867.0 130.066406 3769.0 142.066452 3304.0 158.060379 3790.0 184.039886 3375.0 186.056 40635.0 209.674942 3115.0 245.916931 2794.0 302.997833 2707.0 303.112518 10541.0 303.240601 4423.0 317.128845 11194.0 343.106781 10154.0 343.504761 2696.0 364.078583 2716.0 454.157776 197210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113694 PEPMASS=478.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C27H22FN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=KPZCEJNDSZJQTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113694 SCANS=11260 58.49699 2678.0 72.323593 2602.0 73.957573 3557.0 90.229362 3095.0 106.398209 2880.0 110.331627 2881.0 114.542168 3162.0 126.177887 2881.0 144.818176 3079.0 169.577698 2896.0 181.16301 2851.0 208.143585 2959.0 301.307373 3181.0 347.079559 167951.0 381.118408 4726.0 460.135803 4268.0 475.457947 3726.0 478.153137 4004409.0 480.858246 4091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113695 PEPMASS=183.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Methyl 2,4,6-trihydroxybenzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(O)cc(O)cc1O INCHI=InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3 INCHIAUX=AQDIJIAUYXOCGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113695 SCANS=11261 52.745941 2457.0 63.02359 106531.0 65.002731 31002.0 67.365318 2216.0 68.995377 169572.0 71.236771 2361.0 77.568237 2254.0 83.013649 120322.0 92.405441 2828.0 104.317497 2833.0 107.013947 362124.0 112.985718 651124.0 114.934151 3118.0 118.266296 2395.0 132.991791 5404.0 138.90596 3615.0 149.132782 2387.0 151.003784 1396306.0 154.950241 4113.0 169.014328 501391.0 182.988586 13492.0 183.029953 81303.0 185.453629 2978.0 235.869247 2793.0 269.957489 2510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113696 PEPMASS=185.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Methyl 2,4,6-trihydroxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(O)cc(O)cc1O INCHI=InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3 INCHIAUX=AQDIJIAUYXOCGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113696 SCANS=11262 53.550652 2111.0 53.749241 2730.0 56.36097 2473.0 67.018082 19815.0 68.997597 4155.0 74.193748 2721.0 74.937897 11579.0 75.945824 2847.0 77.492989 2186.0 84.959938 154919.0 85.113136 3133.0 93.086639 2698.0 98.961647 3296.0 99.193497 2669.0 101.949852 9724.0 102.970444 21386.0 104.2957 2374.0 107.085442 4029.0 114.9562 84645.0 115.963966 53788.0 116.971786 40920.0 117.979736 24668.0 119.960136 4528.0 120.981117 3179.0 121.246696 2501.0 125.096367 2947.0 125.986031 22410.0 129.018814 3053.0 132.966751 56123.0 133.974609 18325.0 136.225204 2836.0 139.987808 12371.0 143.959106 12517.0 143.996674 43182.0 148.961853 8667.0 150.977081 3377.0 153.018204 1627262.0 159.080276 2458.0 161.969498 48239.0 162.006882 25647.0 167.1064 3027.0 171.028717 1381725.0 179.955887 3080.0 184.985382 4708.0 185.044342 256647.0 185.115433 19967.0 211.026657 2350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113697 PEPMASS=273.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Manool CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(O)CCC1C(=C)CCC2C(C)(C)CCCC12C INCHI=InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1 INCHIAUX=CECREIRZLPLYDM-QGZVKYPTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113697 SCANS=11263 55.054749 13507.0 57.070278 11780.0 57.927422 2825.0 60.54166 2827.0 64.134102 2772.0 67.054611 28024.0 69.06633 5199.0 69.070259 106184.0 71.085823 4187.0 79.054604 4469.0 81.070099 126417.0 83.085693 38062.0 83.506683 2735.0 91.054298 4151.0 93.070007 47714.0 95.085617 160770.0 97.101128 27918.0 105.069847 16438.0 107.085449 109275.0 109.101181 183312.0 111.116989 38243.0 118.660919 3694.0 119.08567 23686.0 121.101097 95088.0 123.116676 84995.0 125.132027 4553.0 130.068344 2554.0 133.101273 20596.0 135.116684 84959.0 137.132355 34344.0 147.116943 31126.0 149.132416 328369.0 151.148056 12860.0 161.132233 37791.0 162.220139 3009.0 163.14798 715393.0 165.163437 12769.0 175.148224 45209.0 177.163559 121482.0 179.180115 4004.0 179.607819 2429.0 189.163498 55138.0 191.179276 121649.0 203.179123 83952.0 217.194809 105356.0 220.655457 3480.0 231.209732 20055.0 238.449417 11715.0 238.948151 3399.0 249.86615 3065.0 251.113647 2814.0 273.167267 71497.0 273.257141 863775.0 273.682404 3159.0 273.720062 3176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113698 PEPMASS=502.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 INCHIAUX=XUCIJNAGGSZNQT-SWRVSKMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113698 SCANS=11264 52.863411 2583.0 54.832031 2699.0 59.013321 42933.0 60.096581 2725.0 66.756088 2741.0 71.013489 61664.0 73.029167 5482.0 85.029251 4990.0 87.008202 4382.0 89.024246 88382.0 92.393082 3025.0 95.013702 2731.0 97.028923 2978.0 101.024353 64469.0 104.306061 2769.0 111.632362 2911.0 113.0243 42028.0 117.608421 2642.0 119.035088 45265.0 125.024071 33557.0 127.898041 2862.0 131.035522 15541.0 140.647537 3217.0 143.034576 6500.0 159.029266 4095.0 161.045639 29711.0 161.059647 4216.0 169.043869 2682.0 179.055954 44756.0 221.066956 27324.0 245.065186 3902.0 263.076538 16675.0 274.151459 2821.0 294.861511 2625.0 301.18277 2641.0 315.332672 2651.0 323.098541 253601.0 341.128784 2747.0 438.492554 2554.0 456.151184 444576.0 502.157013 46347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113699 PEPMASS=480.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 INCHIAUX=XUCIJNAGGSZNQT-SWRVSKMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113699 SCANS=11265 57.67873 3216.0 68.866676 3113.0 75.142189 3532.0 85.028137 6047.0 88.93438 3154.0 91.753128 3852.0 92.063828 3103.0 97.027611 3399.0 104.289177 4139.0 122.185257 3049.0 122.221359 3287.0 129.030365 4466.0 131.183136 3364.0 155.905075 3371.0 185.041611 16124.0 201.036148 17648.0 203.051468 7597.0 240.972244 3492.0 259.078156 16519.0 318.090881 6846.0 319.098511 6238.0 329.082977 16397.0 347.094086 234098.0 363.088013 16299.0 365.105225 6652.0 374.10498 70305.0 468.686798 3961.0 480.146515 7826989.0 482.896851 4601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113700 PEPMASS=456.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 INCHIAUX=XUCIJNAGGSZNQT-SWRVSKMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113700 SCANS=11266 50.72258 3241.0 56.683731 2799.0 58.005501 25605.0 59.013329 290706.0 63.828522 3121.0 69.034218 20619.0 71.013496 482903.0 72.992722 38345.0 73.029114 62381.0 81.034538 22354.0 83.013481 27136.0 85.029297 84123.0 87.008583 48049.0 89.024246 627184.0 95.013771 30834.0 97.029419 36216.0 99.008598 30817.0 99.044884 3675.0 101.024368 473976.0 111.008583 12926.0 113.024384 262494.0 115.039803 3888.0 118.671593 2970.0 119.034897 366924.0 125.0243 268970.0 127.300728 3248.0 130.060181 3533.0 131.035736 92339.0 134.569672 2912.0 139.03981 12866.0 141.019485 12262.0 143.034912 131434.0 143.047012 6197.0 145.050079 5222.0 149.044937 33887.0 158.005737 4818.0 159.030228 13719.0 161.045502 250905.0 163.387177 3264.0 165.006195 3118.0 167.035324 15066.0 175.04068 15965.0 175.091278 3460.0 179.056076 329140.0 188.056702 39273.0 189.056549 7654.0 203.055756 7308.0 210.003204 3929.0 221.066696 244418.0 233.066177 16407.0 245.066589 44855.0 263.077271 144178.0 294.097565 20683.0 323.098541 1680237.0 411.128845 3228.0 456.151428 1060832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113701 PEPMASS=475.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 INCHIAUX=XUCIJNAGGSZNQT-SWRVSKMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113701 SCANS=11267 50.230911 2290.0 57.034 4500.0 61.028709 18857.0 63.28746 2705.0 66.840508 2740.0 69.033897 20492.0 71.049393 4727.0 73.028763 4651.0 81.033752 4167.0 82.399643 2899.0 85.028542 289926.0 87.044212 3936.0 91.03878 19289.0 97.028419 74910.0 99.044243 12278.0 100.290733 2687.0 104.289909 2934.0 107.049042 4964.0 109.028313 20141.0 127.038803 103506.0 127.049156 4861.0 145.049347 310420.0 163.05983 169873.0 178.609314 2645.0 180.086487 5158.0 192.680756 3214.0 235.691162 2616.0 271.078644 3623.0 273.829376 3034.0 278.1026 20521.0 289.090576 12806.0 296.111816 37557.0 313.138824 6469.0 325.112 180301.0 419.233765 2926.0 458.164734 16250.0 475.190521 88922.0 475.927185 2683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113702 PEPMASS=545.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gossypolone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C2=C(C)C(=O)c3c(c(C=O)c(O)c(O)c3C(C)C)C2=O)C(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O INCHI=InChI=1S/C30H26O10/c1-9(2)15-21-19(13(7-31)25(35)29(15)39)27(37)17(11(5)23(21)33)18-12(6)24(34)22-16(10(3)4)30(40)26(36)14(8-32)20(22)28(18)38/h7-10,35-36,39-40H,1-6H3 INCHIAUX=YSPBCFMMSKAENM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113702 SCANS=11268 57.807049 2979.0 65.105743 3338.0 71.201637 2923.0 115.760567 3418.0 133.915726 3607.0 179.070862 26198.0 201.053589 3840.0 203.034119 32619.0 208.733139 3438.0 227.070953 4620.0 229.049515 36687.0 229.087173 8004.0 230.022186 18412.0 230.056976 3471.0 231.03064 3585.0 231.066559 3465.0 243.065979 33007.0 244.0746 39841.0 245.081726 85129.0 255.068954 3919.0 257.045532 58598.0 257.079834 5397.0 258.054474 17928.0 259.061493 6757.0 267.074036 3455.0 271.060883 45878.0 272.069366 54976.0 273.076813 176119.0 285.076752 6962.0 301.417938 4399.0 311.093689 5279.0 321.080322 5020.0 325.071167 4354.0 358.93161 4144.0 365.065125 3773.0 387.092896 6701.0 397.07016 8460.0 399.09024 4376.0 402.111694 5341.0 413.064789 8538.0 415.078613 46386.0 416.083771 4584.0 417.099487 5018.0 418.61615 4293.0 425.103241 5019.0 428.089874 21729.0 429.094299 37337.0 430.100922 24890.0 438.112305 6032.0 439.123993 6742.0 440.127563 5939.0 441.049072 6759.0 441.108826 34663.0 443.069061 11022.0 443.119507 7593.0 445.091949 4867.0 445.164124 5515.0 453.093262 6864.0 455.11203 7391.0 456.084412 30545.0 456.125885 21733.0 457.139648 30928.0 458.14151 7083.0 459.071259 31917.0 466.100189 4369.0 468.119019 7156.0 469.098572 38105.0 471.148926 123928.0 473.085876 6976.0 473.160004 34513.0 481.131165 18173.0 483.140533 21889.0 484.115875 32824.0 485.124237 6307.0 486.124451 4138.0 487.069427 21833.0 497.085266 15267.0 499.139954 185143.0 501.158875 61970.0 502.096191 19953.0 509.126617 7547.0 512.114319 20427.0 515.099792 22824.0 517.150146 69968.0 527.134766 596882.0 530.125488 19131.0 545.145874 5933615.0 546.146179 4936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113703 PEPMASS=547.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gossypolone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C2=C(C)C(=O)c3c(c(C=O)c(O)c(O)c3C(C)C)C2=O)C(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O INCHI=InChI=1S/C30H26O10/c1-9(2)15-21-19(13(7-31)25(35)29(15)39)27(37)17(11(5)23(21)33)18-12(6)24(34)22-16(10(3)4)30(40)26(36)14(8-32)20(22)28(18)38/h7-10,35-36,39-40H,1-6H3 INCHIAUX=YSPBCFMMSKAENM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113703 SCANS=11269 61.145401 2787.0 73.342003 2590.0 75.749359 2768.0 76.970848 2696.0 81.460213 2936.0 82.392082 3185.0 95.861794 2918.0 104.277428 3546.0 110.746292 3193.0 140.404419 2865.0 197.610321 2873.0 229.049698 4508.0 273.076843 20046.0 283.095978 3637.0 409.142456 3194.0 440.12738 3864.0 450.112885 5863.0 453.097809 20932.0 457.088257 4430.0 465.131317 11603.0 468.118713 16434.0 469.130157 3089.0 471.110535 22123.0 479.11087 3561.0 481.091644 16376.0 483.141815 12689.0 486.128632 3050.0 493.12793 12348.0 496.116608 16874.0 497.121399 11825.0 499.101868 51886.0 501.149902 4891.0 511.138855 95190.0 514.125061 55776.0 529.148865 1114214.0 547.159058 452861.0 547.367798 6970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113704 PEPMASS=225.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Phenylcinnamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(=Cc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+ INCHIAUX=BIDDLDNGQCUOJQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113704 SCANS=11270 77.039421 3172.0 82.394302 2520.0 92.371094 3001.0 101.949867 52326.0 118.649963 3011.0 119.960228 18746.0 127.373672 2579.0 130.867523 2723.0 137.971115 13186.0 142.976242 18759.0 147.921707 2777.0 154.958588 5108.0 156.97522 9324.0 157.960144 2591.0 160.986954 81783.0 166.065216 13777.0 178.077896 62355.0 178.884079 2104.0 178.997696 21204.0 179.085434 2533905.0 183.091873 36296.0 184.003098 19277.0 184.0242 2517.0 197.096146 41230.0 200.971436 5252.0 201.972183 22176.0 207.080276 645663.0 220.093155 2271.0 220.11174 136145.0 225.090607 115674.0 225.13829 155005.0 225.196213 12997.0 401.503784 2648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113705 PEPMASS=223.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-Phenylcinnamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(=Cc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+ INCHIAUX=BIDDLDNGQCUOJQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113705 SCANS=11271 51.51392 2212.0 66.706429 2416.0 70.642059 2414.0 76.76815 2447.0 92.394814 2975.0 101.039429 3799.0 179.086456 795444.0 197.126617 2558.0 202.993683 2487.0 222.99884 4086.0 223.076279 211367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113706 PEPMASS=207.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Phenylcinnamic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(=Cc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+ INCHIAUX=BIDDLDNGQCUOJQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113706 SCANS=11272 52.01223 2115.0 60.536911 3178.0 66.741379 3118.0 71.162849 2434.0 79.981598 2182.0 115.963669 18610.0 116.870697 2518.0 117.055672 2967.0 122.385033 2515.0 133.974335 2591.0 136.709503 2706.0 177.06958 11179.0 178.077606 557418.0 179.085403 3322651.0 184.001724 3910.0 192.029495 3022.0 194.044754 3252.0 197.095947 55757.0 205.372131 2555.0 207.053421 5372.0 207.08049 78785.0 220.111877 181716.0 220.136368 5763.0 223.173889 2582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113707 PEPMASS=261.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=IPTG CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)SC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 INCHIAUX=BPHPUYQFMNQIOC-NXRLNHOXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113707 SCANS=11273 92.390182 2921.0 123.835037 2490.0 138.561539 2990.0 218.020935 3948.0 237.90834 12998.0 237.935577 3475.0 240.856293 3069.0 261.076416 7153990.0 279.086456 5948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113708 PEPMASS=283.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=IPTG CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)SC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 INCHIAUX=BPHPUYQFMNQIOC-NXRLNHOXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113708 SCANS=11274 59.013302 3209.0 60.550461 2110.0 71.013573 10921.0 75.027496 2646.0 82.418663 2132.0 85.028816 2491.0 101.024368 26064.0 104.303886 2677.0 113.02475 20142.0 113.803543 2151.0 152.978638 3545.0 161.046021 71502.0 237.080261 208488.0 250.58757 2072.0 283.086304 33913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113709 PEPMASS=221.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=IPTG CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)SC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 INCHIAUX=BPHPUYQFMNQIOC-NXRLNHOXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113709 SCANS=11275 55.018379 15673.0 55.054749 30746.0 57.034031 3733.0 58.995571 10530.0 61.011139 4574.0 61.02919 3097.0 69.033836 10861.0 71.013046 2671.0 71.049477 3918.0 73.011017 13788.0 73.02877 15240.0 75.026711 3137.0 77.006027 39434.0 77.042259 9712.0 81.03373 16380.0 83.012657 2558.0 85.010887 19348.0 85.028587 40505.0 86.990013 3680.0 87.026581 4378.0 89.005783 41087.0 89.042137 315859.0 90.976913 4225.0 97.010887 2752.0 97.028526 77960.0 99.044189 44532.0 101.005478 21215.0 101.02372 3236.0 103.03933 4089.0 103.057373 13159.0 104.291893 2838.0 109.028664 4790.0 111.04393 12276.0 113.005447 5068.0 115.0214 24884.0 115.039177 13380.0 116.999901 3787.0 119.052856 21702.0 125.006012 2547.0 127.038963 117847.0 127.049454 4753.0 131.01619 8864.0 131.052505 33591.0 143.016052 49467.0 143.052612 14322.0 145.032516 2641.0 145.049347 21977.0 157.067703 2792.0 161.026733 82920.0 168.076157 2303.0 185.063248 4726.0 203.054611 3216.0 203.073761 60486.0 212.184341 2216.0 220.905655 3647.0 221.085556 20422.0 221.156876 5175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113710 PEPMASS=237.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=IPTG CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)SC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 INCHIAUX=BPHPUYQFMNQIOC-NXRLNHOXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113710 SCANS=11276 50.995441 2095.0 53.530041 2053.0 56.53323 2019.0 59.01339 4430.0 60.132111 2123.0 66.756027 2261.0 71.013382 21734.0 73.029343 8864.0 75.027153 10642.0 77.718231 2036.0 81.381233 2056.0 82.413361 2214.0 83.014023 2515.0 85.029213 9904.0 87.00882 2864.0 87.925034 2670.0 101.024544 45872.0 103.920349 13104.0 104.920776 2672.0 105.928078 2748.0 113.024529 33271.0 118.676804 2389.0 153.746216 2014.0 161.045563 57467.0 171.552597 2072.0 200.73439 2421.0 207.558609 2532.0 237.080582 18784.0 255.572418 2172.0 409.986725 1975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113711 PEPMASS=436.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(C)ccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)18-13-22(28)26(20-8-6-5-7-17(18)20)14-21(27)25-19-12-15(2)9-10-16(19)3/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=FSJCNGLCLCELJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113711 SCANS=11277 62.373371 2556.0 64.522957 2403.0 65.324402 2907.0 65.536331 2273.0 69.307991 2365.0 70.223839 2241.0 88.148102 2481.0 128.050308 3180.0 130.065918 13955.0 130.849396 2694.0 132.045853 9381.0 144.045334 24712.0 158.048965 8252.0 158.061035 18999.0 160.040558 28448.0 176.071274 11010.0 184.040543 12701.0 199.124374 75059.0 201.103775 16212.0 213.103256 42339.0 215.119217 11384.0 229.098282 24233.0 243.114807 13363.0 245.092834 15274.0 269.093384 5177.0 269.449646 2883.0 275.103577 15213.0 275.341614 2523.0 305.129456 45010.0 354.265198 2793.0 384.024689 2573.0 390.182404 616848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113712 PEPMASS=414.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(C)ccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)18-13-22(28)26(20-8-6-5-7-17(18)20)14-21(27)25-19-12-15(2)9-10-16(19)3/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=FSJCNGLCLCELJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113712 SCANS=11278 65.775703 2541.0 92.375412 3217.0 96.634041 3119.0 137.457397 2966.0 236.177307 2576.0 243.112183 4289.0 271.109039 4283.0 293.088867 3668.0 331.891663 3568.0 341.681274 3743.0 396.170166 20130.0 414.178009 4295423.0 432.190613 5011.0 438.317444 2889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113713 PEPMASS=390.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(C)ccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)18-13-22(28)26(20-8-6-5-7-17(18)20)14-21(27)25-19-12-15(2)9-10-16(19)3/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=FSJCNGLCLCELJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113713 SCANS=11279 59.013439 12034.0 69.845947 3308.0 86.060966 3387.0 92.050392 13842.0 98.90802 2760.0 115.054947 12010.0 116.050278 24872.0 117.929047 3030.0 120.081886 49841.0 128.05069 102356.0 130.066238 134404.0 132.045151 38461.0 136.225784 3380.0 142.066116 13041.0 143.06189 3574.0 144.045456 214436.0 144.081284 4976.0 146.06076 5445.0 156.069351 29972.0 157.076675 18062.0 157.984238 3424.0 158.025787 3193.0 158.048233 85747.0 158.061295 142784.0 160.04039 201521.0 160.076736 25907.0 172.040329 16558.0 174.055862 5310.0 176.071671 92179.0 183.092606 4823.0 184.040268 69345.0 197.107864 34390.0 199.12413 344109.0 201.103317 167038.0 202.05098 29222.0 213.103302 228991.0 215.119003 57514.0 225.103607 5873.0 227.085556 4129.0 228.092407 3945.0 229.09816 193400.0 231.114578 13748.0 243.086761 6098.0 243.113663 129024.0 245.092987 169294.0 256.433167 3319.0 259.123627 11973.0 269.093445 63341.0 275.10379 175467.0 287.103577 6596.0 305.129547 449900.0 390.182556 1691305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113714 PEPMASS=392.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(C)ccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)18-13-22(28)26(20-8-6-5-7-17(18)20)14-21(27)25-19-12-15(2)9-10-16(19)3/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=FSJCNGLCLCELJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113714 SCANS=11280 66.742401 2782.0 73.953987 3460.0 76.792374 2314.0 92.375618 2967.0 104.284897 3101.0 130.064972 25247.0 136.204849 2512.0 144.044861 3258.0 146.059906 26829.0 152.537857 2649.0 158.05983 43657.0 163.838165 2453.0 185.40036 2780.0 186.054123 3548.0 201.066574 3817.0 215.117447 4118.0 231.112396 54150.0 243.112427 273696.0 271.107117 899199.0 284.139008 12668.0 392.213318 5402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113715 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113715 SCANS=11281 64.146347 3479.0 73.786171 3241.0 73.960114 4939.0 77.231499 3412.0 92.384232 4339.0 100.212807 3794.0 113.10022 3517.0 155.785934 3399.0 157.985336 4487.0 177.418259 3486.0 185.411682 3281.0 227.427643 3746.0 368.538757 4030.0 409.309479 21368.0 484.527527 5868.0 487.343048 13873066.0 490.180023 6341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113716 PEPMASS=511.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113716 SCANS=11282 63.921928 2460.0 92.566673 2596.0 192.952499 2941.0 511.33905 1129991.0 529.348938 21838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113717 PEPMASS=533.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113717 SCANS=11283 51.859558 2194.0 53.385841 2443.0 63.65469 2522.0 69.288689 2539.0 136.235184 3416.0 156.813599 2448.0 243.405792 2817.0 277.120697 2679.0 335.076813 2613.0 517.855591 2855.0 533.349976 28014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113718 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113718 SCANS=11284 53.549049 2851.0 69.070053 3228.0 81.070068 9886.0 83.085709 3378.0 93.069794 4888.0 95.085632 20085.0 97.099861 2364.0 103.366417 2603.0 104.278976 2738.0 105.069473 5354.0 107.08506 17610.0 109.100998 12443.0 119.085251 20160.0 121.101051 14194.0 123.116798 4148.0 125.096046 11862.0 131.085159 3674.0 133.100983 15840.0 135.116791 5698.0 136.196228 3392.0 145.100876 17819.0 147.116928 10397.0 149.132339 3866.0 159.116714 17535.0 161.13269 10530.0 163.148102 5401.0 173.132294 14634.0 175.14798 16595.0 177.163361 5130.0 185.1315 3124.0 187.148163 24722.0 189.163818 25327.0 191.143341 4800.0 191.179031 12824.0 193.159012 5677.0 199.147812 12723.0 201.163727 42415.0 203.143097 4387.0 203.178406 15792.0 205.158783 40883.0 213.163269 5774.0 215.179367 14720.0 219.174515 29581.0 221.15332 5992.0 235.168243 10784.0 247.169388 35724.0 255.208939 2997.0 261.182922 12986.0 311.240021 3700.0 327.231415 4250.0 337.186798 4986.0 346.188538 3120.0 389.320679 10315.0 404.219482 3754.0 407.329468 43328.0 413.222382 3842.0 423.32254 13357.0 425.339844 23550.0 435.325806 45425.0 453.335297 76830.0 471.260803 19580.0 471.345184 169767.0 471.421875 6224.0 471.757355 4880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113719 PEPMASS=975.693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113719 SCANS=11285 71.580307 4212.0 73.970428 4959.0 79.204697 3815.0 103.346527 4122.0 104.306686 5555.0 118.679733 5249.0 126.083153 4112.0 142.323227 4516.0 207.921295 24056.0 487.343079 2177105.0 488.348114 9179.0 975.694824 299678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113720 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HEMATOXYLIN CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2 INCHI=InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1 INCHIAUX=WZUVPPKBWHMQCE-CJNGLKHVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113720 SCANS=11286 57.194141 3016.0 74.794373 2697.0 82.406693 3685.0 95.013641 4181.0 97.029289 2845.0 107.050301 5747.0 109.029678 27940.0 121.030037 12077.0 123.008797 46807.0 123.045303 26266.0 124.016678 6025.0 125.024521 59460.0 133.029282 4589.0 133.372849 2798.0 135.045853 31106.0 137.024536 149785.0 140.020111 2581.0 145.029831 4552.0 147.044662 6411.0 149.024765 5414.0 150.673157 2746.0 151.040192 81777.0 159.044891 19860.0 161.024796 50613.0 162.032318 20316.0 163.040298 57278.0 164.011673 71485.0 164.026062 5648.0 164.9272 24278.0 165.01947 13065.0 165.055542 23610.0 174.032288 3624.0 174.956741 4654.0 175.039902 38457.0 177.019852 6023.0 178.027115 16212.0 179.035156 575961.0 199.041077 4205.0 209.971512 3331.0 214.915573 3997.0 220.656509 2950.0 227.072311 4301.0 232.924713 37389.0 237.056335 4358.0 240.04277 17000.0 241.051147 32173.0 243.029617 35028.0 244.037735 20625.0 254.907135 17561.0 255.066925 22874.0 257.04541 36646.0 258.053314 6844.0 259.061371 17397.0 265.051544 15255.0 271.062561 3670.0 283.061371 107924.0 286.046783 3948.0 301.072021 4397239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113721 PEPMASS=603.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HEMATOXYLIN CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2 INCHI=InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1 INCHIAUX=WZUVPPKBWHMQCE-CJNGLKHVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113721 SCANS=11287 57.523472 2560.0 64.092644 2688.0 65.477631 2699.0 73.143921 2744.0 73.9496 2941.0 73.954063 2701.0 82.3955 2213.0 84.095016 3103.0 85.056664 2587.0 92.375664 2934.0 104.285797 3311.0 112.985924 3148.0 118.655273 2785.0 126.763046 2786.0 179.03479 17690.0 301.071747 283501.0 357.74704 2729.0 431.79248 2933.0 514.826538 3293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113722 PEPMASS=450.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(6-bromo-2-oxochromen-3-yl)carbonylamino]-2-(3-chlorophenoxy)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)COc1cccc(Cl)c1 INCHI=InChI=1S/C18H12BrClN2O5/c19-11-4-5-15-10(6-11)7-14(18(25)27-15)17(24)22-21-16(23)9-26-13-3-1-2-12(20)8-13/h1-8H,9H2,(H,21,23)(H,22,24) INCHIAUX=RTSVFGMPHZFONZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113722 SCANS=11288 62.96508 3459.0 76.46331 3158.0 86.999283 6342.0 92.375267 3397.0 104.284149 5570.0 113.015007 28175.0 141.01001 132363.0 166.005661 3416.0 166.949524 16590.0 166.98877 16251.0 169.004532 8045.0 180.539276 3739.0 184.016022 5666.0 185.537766 3889.0 188.760895 4126.0 192.964325 4156.0 208.95845 5109.0 212.081482 7450.0 222.938217 15399.0 236.952866 43203.0 243.567001 4950.0 249.949921 12659.0 250.932938 267374.0 264.96048 141418.0 264.991028 4433.0 267.961975 7157.0 268.943848 5112861.0 269.948303 3843.0 270.948303 14433.0 276.959808 4480.0 282.970703 351992.0 294.970734 2577917.0 304.954254 7406.0 305.962341 39393.0 322.965759 47283.0 358.154266 3893.0 378.297638 4194.0 432.958069 175573.0 450.96814 3049497.0 470.46051 3783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113723 PEPMASS=448.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(6-bromo-2-oxochromen-3-yl)carbonylamino]-2-(3-chlorophenoxy)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)COc1cccc(Cl)c1 INCHI=InChI=1S/C18H12BrClN2O5/c19-11-4-5-15-10(6-11)7-14(18(25)27-15)17(24)22-21-16(23)9-26-13-3-1-2-12(20)8-13/h1-8H,9H2,(H,21,23)(H,22,24) INCHIAUX=RTSVFGMPHZFONZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113723 SCANS=11289 72.488602 3292.0 75.008522 19996.0 78.918648 258901.0 81.393837 2651.0 92.392563 3946.0 104.302711 4241.0 126.995743 1188982.0 136.90538 3060.0 164.998764 26282.0 166.990448 7566.0 177.182404 3370.0 178.583496 3481.0 194.924728 6428.0 194.945084 181208.0 196.961044 33825.0 207.899017 5906.0 207.920715 12887.0 222.940048 299436.0 225.007736 13700.0 236.96637 16642.0 238.935806 5586.0 264.950745 23026.0 266.929169 3190.0 280.956726 571872.0 292.955566 4145.0 320.951294 94540.0 377.928284 4513.0 390.945831 3361.0 410.855804 3591.0 448.954681 2416260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113724 PEPMASS=472.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(6-bromo-2-oxochromen-3-yl)carbonylamino]-2-(3-chlorophenoxy)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)COc1cccc(Cl)c1 INCHI=InChI=1S/C18H12BrClN2O5/c19-11-4-5-15-10(6-11)7-14(18(25)27-15)17(24)22-21-16(23)9-26-13-3-1-2-12(20)8-13/h1-8H,9H2,(H,21,23)(H,22,24) INCHIAUX=RTSVFGMPHZFONZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113724 SCANS=11290 82.388573 4041.0 88.516632 2858.0 92.366447 3145.0 111.30233 2357.0 130.271942 2677.0 136.193832 3051.0 137.287857 2605.0 148.410477 3263.0 210.07695 4920.0 212.021042 3035.0 263.680542 2679.0 266.956757 18602.0 270.941803 23280.0 271.945709 3481.0 286.943146 5421.0 290.926056 17720.0 296.971466 3343.0 327.309906 2878.0 340.925537 2807.0 358.938202 3114.0 382.929718 3168.0 393.932129 3208.0 452.971527 2858.0 472.441315 82448.0 472.949432 1566590.0 473.438599 35130.0 493.448242 3824.0 508.92038 3777.0 510.925201 5446.0 513.97937 5692.0 526.933044 5662.0 527.936035 3527.0 528.929993 4889.0 667.024109 3628.0 818.627563 2773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113725 PEPMASS=433.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-{(1E)-2-[(3,5-dihydroxyphenyl)carbonylamino]-2-azavinyl}phenyl)-1 -azavinyl](3,5-dihydroxyphenyl)carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1ccc(C=NN=C(O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1 INCHI=InChI=1S/C22H18N4O6/c27-17-5-15(6-18(28)9-17)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)16-7-19(29)10-20(30)8-16/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11+,24-12+ INCHIAUX=GNITWRJZRGPYKV-ASIDMNOUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113725 SCANS=11291 65.039513 3826.0 67.018562 6040.0 81.932404 2943.0 90.034782 49191.0 95.013924 14885.0 107.013947 3742.0 108.021744 44877.0 108.045677 4323.0 109.016312 13442.0 109.02951 335455.0 110.024803 56610.0 111.008591 12660.0 116.050842 14182.0 123.008453 11898.0 123.032494 6415.0 124.01683 29074.0 125.024437 4535.0 134.024811 258343.0 136.006424 3018.0 139.903442 3716.0 140.050919 3817.0 151.027481 53617.0 152.035339 636979.0 156.081818 3985.0 177.030396 23169.0 182.060944 13204.0 208.07756 5792.0 210.05603 33249.0 223.063324 5452.0 224.072342 36132.0 236.033356 3937.0 239.072403 4147.0 240.079605 4018.0 251.059494 4804.0 252.066559 147369.0 254.082504 12846.0 254.853683 3235.0 263.046143 70052.0 264.05368 54110.0 267.078247 17045.0 268.085632 13745.0 269.092987 19142.0 279.10199 13566.0 280.072662 204292.0 282.088348 4977.0 307.099182 21314.0 321.115021 34933.0 335.09256 34882.0 344.092133 11965.0 348.932739 3237.0 349.107788 103986.0 360.085999 6818.0 363.100159 14094.0 377.1138 178736.0 377.302795 3525.0 388.083252 84797.0 405.109009 208743.0 416.088776 361912.0 433.115326 3191566.0 471.833099 3401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113726 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-{(1E)-2-[(3,5-dihydroxyphenyl)carbonylamino]-2-azavinyl}phenyl)-1 -azavinyl](3,5-dihydroxyphenyl)carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1ccc(C=NN=C(O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1 INCHI=InChI=1S/C22H18N4O6/c27-17-5-15(6-18(28)9-17)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)16-7-19(29)10-20(30)8-16/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11+,24-12+ INCHIAUX=GNITWRJZRGPYKV-ASIDMNOUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113726 SCANS=11292 51.023418 4667.0 61.77243 3035.0 64.234734 2889.0 68.997673 4583.0 70.623207 2710.0 78.03405 18512.0 81.033691 22595.0 82.403839 3493.0 104.049477 14788.0 104.295609 2910.0 104.598412 3084.0 109.028633 3898.0 111.044006 105384.0 116.049591 4835.0 120.044029 5843.0 127.038902 83369.0 129.044693 476369.0 130.040222 16129.0 130.840027 3166.0 136.039383 193866.0 136.228195 3014.0 137.023361 1586247.0 146.071228 34849.0 151.049973 22462.0 153.042068 88778.0 154.049774 68708.0 157.988861 3376.0 163.097824 3205.0 164.469086 3648.0 172.05014 15751.0 179.044724 15367.0 192.964508 2965.0 199.044098 3816.0 213.704865 3213.0 257.091156 5508.0 264.07663 6946.0 272.251556 3361.0 273.039398 5320.0 282.087036 351381.0 299.114532 3813.0 315.060028 4275.0 338.872925 3227.0 435.129395 3025397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113727 PEPMASS=479.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-{(1E)-2-[(3,5-dihydroxyphenyl)carbonylamino]-2-azavinyl}phenyl)-1 -azavinyl](3,5-dihydroxyphenyl)carboxamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1ccc(C=NN=C(O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1 INCHI=InChI=1S/C22H18N4O6/c27-17-5-15(6-18(28)9-17)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)16-7-19(29)10-20(30)8-16/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11+,24-12+ INCHIAUX=GNITWRJZRGPYKV-ASIDMNOUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113727 SCANS=11293 52.95586 2370.0 58.794231 2811.0 61.033859 2708.0 66.751404 2767.0 82.303398 2591.0 84.301743 2899.0 90.03479 5462.0 108.021782 10577.0 109.02948 57108.0 110.024948 4775.0 124.016434 2917.0 127.634743 2389.0 134.024628 50448.0 151.027435 10020.0 152.035309 97951.0 210.056335 3154.0 224.07077 3539.0 252.066803 18225.0 263.046387 5913.0 264.054962 4439.0 280.071686 24655.0 307.096313 3157.0 309.483978 2684.0 321.113098 4019.0 349.106812 10910.0 357.849792 2619.0 377.1138 21268.0 388.082031 11805.0 405.108734 19259.0 416.087891 45328.0 433.115021 698197.0 501.867584 3123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113728 PEPMASS=285.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208593 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCc3occc3C1CCC13CC(=O)C(CCC12)C3 INCHI=InChI=1S/C19H24O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h6,9,12,14,17H,2-5,7-8,10-11H2,1H3/t12?,14-,17+,18-,19+/m1/s1 INCHIAUX=DDWYTNONBBOFFA-XCXYRMJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113728 SCANS=11294 52.610611 2750.0 55.367599 3062.0 59.049629 17541.0 67.054543 21341.0 69.070129 4143.0 71.049492 6974.0 79.05442 38823.0 81.033691 65279.0 81.070053 48677.0 83.049171 5293.0 83.085808 3453.0 85.064957 7914.0 91.054253 54399.0 93.069931 94806.0 95.049103 210741.0 95.085487 43345.0 97.064491 7955.0 97.101433 4074.0 100.026657 3676.0 103.053352 3344.0 104.769234 3145.0 105.069633 58397.0 107.048973 21501.0 107.085411 1384568.0 109.064697 151805.0 109.101097 57283.0 111.080391 15331.0 114.120064 3248.0 117.069801 21681.0 118.700897 4385.0 119.048866 13669.0 119.08535 45446.0 121.064583 166392.0 121.074501 5932.0 121.101143 22434.0 123.080254 126815.0 123.116432 28489.0 125.095886 96945.0 129.069626 16255.0 131.049118 37509.0 131.085373 33021.0 133.064651 479626.0 133.101028 166438.0 133.10997 4714.0 135.0802 168631.0 136.26326 3626.0 137.09613 44059.0 143.085709 26177.0 145.064545 61296.0 145.101196 55160.0 147.080292 2393201.0 149.095673 33027.0 151.111526 532867.0 152.408417 3711.0 155.085266 15178.0 157.064926 18721.0 157.10083 33247.0 159.080109 27702.0 159.116043 25779.0 161.096069 83791.0 161.131927 5507.0 163.111526 27968.0 167.085281 4688.0 169.100449 19880.0 171.080032 31815.0 171.116501 15359.0 173.09613 51508.0 173.132431 19142.0 175.111603 25895.0 177.126999 18016.0 181.100433 28138.0 183.079865 17677.0 183.116867 35436.0 185.09584 20958.0 185.132202 29458.0 187.111816 19597.0 189.127182 36346.0 191.142853 92062.0 193.100433 7531.0 195.116882 16818.0 197.095917 40968.0 197.131485 33366.0 199.11171 15961.0 199.148117 20800.0 201.125717 26046.0 201.162582 4357.0 203.142502 149553.0 207.115967 18506.0 209.132401 7599.0 211.110977 20217.0 211.148071 16707.0 213.164764 5212.0 215.142441 13627.0 215.179413 5077.0 217.159409 4714.0 221.132233 18733.0 223.147446 78160.0 225.12767 23880.0 225.163361 92733.0 227.142166 17226.0 229.158203 46789.0 237.163162 6706.0 239.142975 50115.0 239.177948 55366.0 241.15802 115490.0 243.173676 47720.0 249.163391 59208.0 252.149612 5262.0 257.159027 4439.0 257.188507 23622.0 260.224854 3292.0 267.173676 637616.0 285.184235 2945683.0 285.330872 36850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113729 PEPMASS=599.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 5-{N-[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-4-methyl-2-[(3,4,5-t rimethoxyphenyl)carbonylamino]thiophene-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(N=C(O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C INCHI=InChI=1S/C26H24ClF3N2O7S/c1-6-39-25(35)19-12(2)21(23(34)31-16-11-14(26(28,29)30)7-8-15(16)27)40-24(19)32-22(33)13-9-17(36-3)20(38-5)18(10-13)37-4/h7-11H,6H2,1-5H3,(H,31,34)(H,32,33) INCHIAUX=HAOMMBCKOHUZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113729 SCANS=11295 64.301247 3165.0 65.305931 3148.0 66.111282 3434.0 70.995773 6066.0 73.964546 2694.0 92.390213 3778.0 110.006783 6927.0 111.014473 3093.0 112.040703 2931.0 138.001709 34093.0 139.945221 3222.0 145.764862 3006.0 147.158554 2823.0 152.988861 6000.0 158.022232 5428.0 161.924622 2670.0 164.889069 2830.0 183.036026 133278.0 193.99913 80054.0 207.417816 3200.0 210.02272 4094.0 222.616409 2826.0 306.080566 3379.0 316.942322 3187.0 323.010773 68138.0 332.060547 6341.0 335.062836 3423.0 348.055359 19285.0 358.987701 97065.0 368.044037 3353.0 371.041931 6180.0 378.101349 59486.0 404.021179 27081.0 433.185699 3106.0 477.476471 2963.0 533.061584 5225.0 551.744446 3799.0 563.110229 16651.0 569.042908 12206.0 584.06781 11662.0 599.08783 1049187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113730 PEPMASS=601.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 5-{N-[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-4-methyl-2-[(3,4,5-t rimethoxyphenyl)carbonylamino]thiophene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(N=C(O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C INCHI=InChI=1S/C26H24ClF3N2O7S/c1-6-39-25(35)19-12(2)21(23(34)31-16-11-14(26(28,29)30)7-8-15(16)27)40-24(19)32-22(33)13-9-17(36-3)20(38-5)18(10-13)37-4/h7-11H,6H2,1-5H3,(H,31,34)(H,32,33) INCHIAUX=HAOMMBCKOHUZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113730 SCANS=11296 60.463188 3219.0 67.268646 2992.0 79.054466 26453.0 81.033737 6943.0 81.069794 16254.0 82.389793 3433.0 92.369347 3255.0 108.056999 4209.0 109.028923 4373.0 109.064552 18678.0 111.080177 5271.0 113.023201 12763.0 117.017181 3618.0 118.593658 4011.0 122.0364 12442.0 124.051773 21237.0 128.046875 14346.0 139.075287 59951.0 141.017822 17198.0 152.046661 72879.0 156.041336 40805.0 185.081024 5779.0 195.065094 3440136.0 252.922165 3886.0 360.053131 46719.0 391.852783 3707.0 406.094757 589613.0 407.09845 15205.0 537.755859 3839.0 555.061279 28909.0 601.101013 2203225.0 617.037598 4530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113731 PEPMASS=359.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-Bromoguanosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(Br)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2?,4?,5?,8-/m1/s1 INCHIAUX=ASUCSHXLTWZYBA-RMAPPFHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113731 SCANS=11297 54.762138 2594.0 61.49345 2460.0 72.749901 2411.0 77.053146 2744.0 78.918907 12597.0 136.216446 3655.0 160.251236 3451.0 184.946869 19879.0 185.931168 41604.0 203.941132 29343.0 210.926453 176103.0 227.953049 1290966.0 291.884399 5896.0 351.541168 2890.0 359.995514 1195079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113732 PEPMASS=362.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Bromoguanosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(Br)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2?,4?,5?,8-/m1/s1 INCHIAUX=ASUCSHXLTWZYBA-RMAPPFHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113732 SCANS=11298 52.59993 2696.0 53.122311 2319.0 53.689072 2750.0 55.018311 5852.0 57.034081 14425.0 69.033836 3542.0 73.028702 10263.0 73.73877 2403.0 82.402557 2571.0 85.028603 14739.0 88.322113 2466.0 97.028221 3555.0 115.039177 10869.0 124.781891 2473.0 125.120323 3135.0 128.715988 2789.0 133.049408 17310.0 149.372498 2594.0 151.049438 3767.0 187.944901 5069.0 208.877884 11008.0 212.93985 23727.0 229.966812 1422076.0 230.951065 27509.0 271.975677 9784.0 292.518555 2758.0 295.977509 10808.0 301.900177 3061.0 303.395416 4078.0 311.375763 2357.0 320.899658 3389.0 325.988373 2976.0 338.909943 11051.0 343.998413 5769.0 361.899414 14853.0 362.008514 444269.0 379.907654 11356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113733 PEPMASS=383.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Bromoguanosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(Br)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2?,4?,5?,8-/m1/s1 INCHIAUX=ASUCSHXLTWZYBA-RMAPPFHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113733 SCANS=11299 92.382851 2637.0 100.884804 2479.0 103.115349 2920.0 113.462914 2573.0 118.725037 2374.0 136.50032 2594.0 171.534378 2596.0 251.948669 1667812.0 383.990631 321667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113734 PEPMASS=442.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VCCINQJOLWJOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113734 SCANS=11300 64.271507 2383.0 69.249107 2169.0 73.958107 3103.0 76.529404 2336.0 78.845596 2240.0 92.383743 2861.0 110.583092 2832.0 126.011559 13030.0 128.051025 2690.0 130.066254 5320.0 144.045456 11667.0 158.047974 4782.0 158.061295 14587.0 160.04039 12332.0 176.072205 5436.0 184.040161 12941.0 197.108582 3151.0 199.1241 47467.0 201.102676 5504.0 202.052002 4756.0 213.10347 37921.0 215.118423 4213.0 227.959122 2911.0 229.097366 23453.0 243.114212 9086.0 245.092468 2918.0 269.093597 13821.0 275.104675 4526.0 311.059235 37156.0 396.111816 546853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113735 PEPMASS=396.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VCCINQJOLWJOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113735 SCANS=11301 52.60651 2669.0 59.01339 7097.0 70.728073 3122.0 84.208344 2892.0 86.868736 3195.0 92.050171 3740.0 100.076736 2838.0 104.283577 3464.0 116.050507 27587.0 118.029716 3433.0 118.647018 4595.0 126.011627 107229.0 128.050461 93365.0 130.066116 145081.0 131.037735 3843.0 132.045547 22852.0 142.065811 13987.0 144.045517 128885.0 144.081329 4786.0 156.04567 5146.0 156.069412 31854.0 157.077347 16261.0 158.048233 101245.0 158.061264 188862.0 159.032532 3448.0 160.040405 140679.0 168.022171 3744.0 172.040878 7399.0 176.071625 96429.0 183.093201 5821.0 184.040344 80386.0 186.055267 4945.0 191.945908 6178.0 197.108307 43424.0 199.124084 355780.0 200.109695 4574.0 201.10318 109436.0 202.051117 83991.0 208.570374 14159.0 213.10347 250339.0 215.118805 56514.0 215.502228 3220.0 227.08313 3408.0 229.098114 267632.0 231.113922 12302.0 243.113708 106771.0 243.141922 4667.0 245.09285 114630.0 269.093079 185700.0 275.104004 124118.0 287.105438 5463.0 311.059265 576289.0 338.10553 4748.0 355.048035 4811.0 396.11203 2787862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113736 PEPMASS=398.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VCCINQJOLWJOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113736 SCANS=11302 58.695019 2664.0 64.694542 2292.0 73.937653 3572.0 76.302361 2578.0 92.357773 3368.0 92.626343 2486.0 99.776413 2515.0 104.586761 2504.0 128.049347 2863.0 130.06485 45244.0 131.877777 2706.0 144.043808 3262.0 146.059875 43623.0 158.059845 82636.0 178.491837 3073.0 186.054352 10502.0 201.065414 5179.0 215.117081 6229.0 228.32254 2409.0 231.112289 92602.0 243.11232 412984.0 266.327515 2694.0 271.107086 1461486.0 284.138702 15019.0 285.696564 2726.0 298.508667 2588.0 373.624542 2735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113737 PEPMASS=420.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VCCINQJOLWJOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113737 SCANS=11303 50.98806 2329.0 67.582718 2264.0 71.119682 2113.0 149.685638 3109.0 150.871933 2626.0 235.590164 2497.0 257.095001 2505.0 271.109467 3707.0 354.844269 2672.0 402.092041 3335.0 420.107422 1549190.0 438.121033 2864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113738 PEPMASS=330.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ungerine nitrate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=C2CCN(C)C2C2c3cc4c(cc3C(=O)OC12)OCO4 INCHI=InChI=1S/C18H19NO5/c1-19-4-3-9-5-14(21-2)17-15(16(9)19)10-6-12-13(23-8-22-12)7-11(10)18(20)24-17/h5-7,14-17H,3-4,8H2,1-2H3/t14-,15?,16+,17-/m1/s1 INCHIAUX=DITOENWBJBNZSL-KFIMKLJYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113738 SCANS=11304 60.474659 2407.0 62.333199 2352.0 74.060143 4382.0 82.065338 10567.0 94.065193 29878.0 95.073013 3536.0 96.080887 29148.0 98.984352 3526.0 120.08033 3500.0 122.060516 3074.0 125.083557 11084.0 126.090874 5449.0 135.044006 3531.0 136.075775 3242.0 139.099075 5924.0 140.106796 54979.0 173.059464 4016.0 175.038956 14115.0 177.018036 11523.0 179.034103 6285.0 181.06485 34515.0 191.033676 57486.0 194.095322 4468.0 203.033203 5165.0 209.059586 32903.0 211.075882 23869.0 215.051285 3145.0 217.050125 21794.0 222.090271 22649.0 227.069885 22543.0 237.054138 3447.0 239.069794 51659.0 250.085434 15059.0 251.071289 28071.0 252.10228 19216.0 252.796906 3551.0 254.11673 11585.0 255.065323 35008.0 262.085602 50907.0 264.066437 4359.0 265.072784 53896.0 267.063538 3486.0 268.096252 4591.0 269.079498 46050.0 270.110962 20460.0 280.096924 72803.0 281.078796 10659.0 287.090515 11069.0 298.106934 240483.0 312.195801 13013.0 330.133026 2381215.0 331.688324 3184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113739 PEPMASS=430.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-{4-[(6-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-3-methyl-5-oxo (1,2-diazolinyl)}-4-methyl-1,3-thiazole-5-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N2N=C(C)C(=Cc3cc4c(cc3OC)OCO4)C2=O)nc1C INCHI=InChI=1S/C20H19N3O6S/c1-5-27-19(25)17-11(3)21-20(30-17)23-18(24)13(10(2)22-23)6-12-7-15-16(29-9-28-15)8-14(12)26-4/h6-8H,5,9H2,1-4H3/b13-6+ INCHIAUX=AGGSPYHTWXCJLF-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113739 SCANS=11305 50.422401 2349.0 51.44244 2311.0 56.04995 5600.0 82.38974 3048.0 92.368652 4117.0 144.034622 4549.0 162.03064 18536.0 172.029922 13752.0 183.022552 12809.0 189.018692 9534.0 203.03418 3840.0 216.040405 3512.0 230.044495 4665.0 247.216278 3185.0 250.027893 14645.0 252.043167 77952.0 252.069824 4678.0 278.058014 3279.0 280.07251 4742.0 280.777222 2645.0 288.121033 2968.0 326.032806 3852.0 341.04538 11425.0 342.055939 3806.0 346.024689 21824.0 348.589844 2532.0 359.055511 4240.0 360.388763 2987.0 370.0495 39933.0 372.030884 3091.0 374.056458 4426.0 386.046204 13556.0 387.048431 9665.0 398.078888 14006.0 402.074707 272342.0 414.071808 3909.0 415.080505 5382.0 430.105835 1477019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113740 PEPMASS=452.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-{4-[(6-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-3-methyl-5-oxo (1,2-diazolinyl)}-4-methyl-1,3-thiazole-5-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N2N=C(C)C(=Cc3cc4c(cc3OC)OCO4)C2=O)nc1C INCHI=InChI=1S/C20H19N3O6S/c1-5-27-19(25)17-11(3)21-20(30-17)23-18(24)13(10(2)22-23)6-12-7-15-16(29-9-28-15)8-14(12)26-4/h6-8H,5,9H2,1-4H3/b13-6+ INCHIAUX=AGGSPYHTWXCJLF-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113740 SCANS=11306 55.050171 2694.0 65.649094 2978.0 73.947891 3078.0 92.099602 3700.0 92.367287 3289.0 92.373993 3190.0 96.472183 2940.0 116.101151 2661.0 118.645721 4453.0 135.080521 4609.0 157.95575 3133.0 169.490326 2671.0 190.207138 3807.0 351.236481 31749.0 398.080261 3351.0 420.06189 4474.0 422.075897 14844.0 424.057007 29982.0 437.06601 15428.0 438.072876 4129.0 452.088013 4596292.0 474.301239 3622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113741 PEPMASS=223.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dillapiole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1cc2c(c(OC)c1OC)OCO2 INCHI=InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3 INCHIAUX=LIKYNOPXHGPMIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113741 SCANS=11307 51.920979 2757.0 55.30304 2795.0 79.054527 6726.0 91.054527 13680.0 103.053818 20609.0 105.069923 50444.0 107.049019 13736.0 109.064911 6093.0 115.05426 7413.0 117.07058 4343.0 118.041321 13683.0 120.057213 3103.0 121.064613 5235.0 121.102097 2929.0 124.051613 2820.0 131.048965 5588.0 132.056686 14002.0 133.064804 173082.0 135.044037 13221.0 135.080551 41788.0 136.192307 3264.0 137.059875 38119.0 140.960373 3600.0 141.509903 3072.0 146.035934 5707.0 147.044189 11612.0 149.059921 15871.0 150.067734 53070.0 151.075089 22084.0 158.9702 19467.0 160.051895 20673.0 161.059677 78965.0 162.067581 95682.0 162.081482 5118.0 163.039017 65770.0 163.075211 25477.0 165.056198 31851.0 165.090973 371337.0 167.033875 33740.0 167.06958 4578.0 175.038818 5848.0 176.046494 32689.0 176.980606 285270.0 177.054398 32672.0 178.061951 52498.0 179.034454 6327.0 179.071213 3842.0 180.041656 108380.0 181.049988 15356.0 181.985809 37554.0 182.057388 325292.0 190.061844 4601.0 191.070694 23777.0 192.077408 21022.0 193.05043 95714.0 193.085815 286901.0 194.991089 39425.0 195.065155 565629.0 199.996506 570591.0 205.086105 3176.0 207.065582 6207.0 208.072968 3637386.0 218.007248 4302.0 223.096359 2845011.0 225.043243 45822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113742 PEPMASS=222.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dillapiole CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1cc2c(c(OC)c1OC)OCO2 INCHI=InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3 INCHIAUX=LIKYNOPXHGPMIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113742 SCANS=11308 50.3629 2013.0 53.958931 2403.0 57.602409 1966.0 63.79969 2150.0 66.188347 2016.0 69.964943 2763.0 77.522919 2002.0 85.352539 2039.0 92.365143 2376.0 92.371964 2288.0 101.618561 2096.0 103.054321 3226.0 106.04068 3887.0 107.049103 2573.0 112.18988 2150.0 121.064903 35587.0 131.049377 3845.0 133.064713 12226.0 133.167084 2319.0 135.208206 2218.0 149.059677 59571.0 153.979507 2779.0 161.060165 35512.0 163.039825 3627.0 167.645615 2315.0 168.685196 2587.0 175.03894 23597.0 175.96167 2841.0 177.054611 260580.0 179.070587 12814.0 180.941116 2922.0 191.070282 43331.0 192.078079 4119.0 193.04953 2361.0 195.065247 3613.0 198.977554 9388.0 199.063828 8791.0 207.065231 224902.0 222.088669 376654.0 240.379745 2472.0 426.038116 2397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113743 PEPMASS=411.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl furan-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)cc(C)c1Cl INCHI=InChI=1S/C22H15ClO6/c1-12-8-15(9-13(2)20(12)23)28-19-11-27-18-10-14(5-6-16(18)21(19)24)29-22(25)17-4-3-7-26-17/h3-11H,1-2H3 INCHIAUX=ROIGAWCTYPESBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113743 SCANS=11309 56.55518 2688.0 59.2775 2548.0 61.27536 3186.0 61.279411 2849.0 67.809258 3219.0 75.971313 3208.0 83.013023 2905.0 84.528763 2745.0 91.523903 3110.0 92.373169 3344.0 93.672089 3112.0 95.012917 1366640.0 126.368111 2865.0 139.031189 3891.0 250.597733 3163.0 261.041016 4189.0 264.761261 3017.0 273.039398 3584.0 316.04953 5374.0 408.911499 3421.0 411.062653 3203007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113744 PEPMASS=433.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl furan-2-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)cc(C)c1Cl INCHI=InChI=1S/C22H15ClO6/c1-12-8-15(9-13(2)20(12)23)28-19-11-27-18-10-14(5-6-16(18)21(19)24)29-22(25)17-4-3-7-26-17/h3-11H,1-2H3 INCHIAUX=ROIGAWCTYPESBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113744 SCANS=11310 52.111012 2552.0 70.234756 2752.0 70.51429 2468.0 119.085693 8126.0 132.473862 2640.0 147.82782 2948.0 163.748489 2809.0 210.250717 5455.0 242.680618 2741.0 328.468018 2826.0 380.884552 2574.0 433.044586 1075270.0 436.563721 2912.0 451.057739 10140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113745 PEPMASS=294.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-phenylisoxazol-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1ON=C(c2ccccc2)C1=Cc1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H11NO4/c19-17-13(16(18-22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h1-9H,10H2/b13-8- INCHIAUX=HXPYADVNHOGEER-JYRVWZFOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113745 SCANS=11311 50.015591 5252.0 51.023411 7537.0 53.039101 14121.0 61.486488 3849.0 64.042877 3232.0 67.765503 3378.0 77.038406 31190.0 81.03376 13223.0 95.049278 31558.0 104.756233 6734.0 105.03347 10181342.0 105.209686 4014.0 105.311813 12094.0 136.199371 4685.0 148.041443 4326.0 161.023392 19122.0 206.044434 216025.0 209.059464 7691.0 211.074371 15537.0 234.039536 132179.0 236.070694 55349.0 239.069916 118795.0 248.069824 22517.0 264.064819 21061.0 266.080963 123900.0 292.776733 8557.0 294.075562 10407733.0 295.38205 11066.0 295.418732 6785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113746 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113746 SCANS=11312 55.054741 6663.0 57.070492 5396.0 67.054428 4968.0 69.070343 22459.0 81.070229 48325.0 82.400902 3647.0 83.085541 26219.0 91.054314 4358.0 93.070229 27715.0 95.085587 126577.0 97.101173 18238.0 100.926331 2888.0 101.714844 2935.0 105.069748 22086.0 107.085449 65153.0 109.101189 91522.0 117.069672 3332.0 119.085472 67629.0 121.101196 87577.0 123.116837 50178.0 131.086243 3921.0 133.101181 61900.0 135.116852 86832.0 137.132797 30875.0 140.582687 3516.0 145.101379 3384.0 147.116821 70932.0 149.132431 78396.0 151.07663 3918.0 153.09108 26007.0 159.117157 11181.0 161.132202 63970.0 163.147995 56339.0 167.106461 12097.0 173.133118 6261.0 175.147888 41971.0 177.163483 42570.0 179.107254 4542.0 179.179626 5214.0 187.147873 16998.0 189.163742 239109.0 191.179276 531649.0 193.122345 5923.0 201.163528 65486.0 203.179321 461194.0 205.19487 131587.0 207.173447 10416.0 213.164154 3679.0 215.179153 22402.0 217.194946 116632.0 219.210541 3858.0 220.893982 3486.0 221.153839 11920.0 221.189819 19524.0 223.168182 6197.0 229.195633 12331.0 231.174667 6863.0 231.210571 31868.0 235.169159 49640.0 241.194565 5692.0 243.210358 5512.0 245.225937 24551.0 247.16925 68044.0 249.184494 136492.0 255.208527 3613.0 257.226196 12112.0 259.168182 4586.0 261.185394 25290.0 269.226196 5568.0 275.200134 5528.0 287.198639 3844.0 289.215515 11260.0 295.240753 2857.0 301.2146 5087.0 315.230316 4500.0 329.713165 3161.0 343.261719 3455.0 371.290863 3404.0 393.350861 62810.0 421.346466 6400.0 439.356354 952417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113747 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113747 SCANS=11313 55.054901 6087.0 57.070229 3474.0 65.020248 2813.0 67.054626 11272.0 69.070396 20081.0 72.00856 2788.0 79.054527 3347.0 81.070229 49188.0 82.395897 3020.0 83.085701 18695.0 91.054367 3751.0 93.070061 25660.0 95.085716 123445.0 95.092667 4444.0 97.101311 15132.0 105.070107 28223.0 105.412163 3111.0 107.085716 63095.0 109.10125 107842.0 111.116562 4439.0 119.085732 71678.0 121.101288 88854.0 123.116814 60497.0 131.085663 3153.0 133.101166 67366.0 135.116898 73785.0 137.132828 22885.0 145.10144 6516.0 147.116943 65443.0 149.132706 76996.0 153.091064 20693.0 159.116684 12599.0 161.132568 58070.0 163.148254 62964.0 165.092148 2800.0 167.10701 14504.0 173.132126 4476.0 175.148605 44006.0 177.163681 50318.0 179.106735 4823.0 187.148239 12809.0 189.144608 6096.0 189.163986 216865.0 191.17955 564106.0 193.12265 4879.0 201.163864 59227.0 203.179565 522890.0 205.195297 135228.0 207.137527 3706.0 207.173828 13101.0 215.179276 17053.0 217.195175 116567.0 219.211899 4521.0 221.153656 6496.0 221.190018 21427.0 223.169739 4033.0 229.194962 6430.0 231.174194 11575.0 231.210922 41528.0 235.169418 50244.0 241.196365 3659.0 243.210495 4385.0 245.226074 23938.0 247.169235 71046.0 249.184875 163388.0 249.214081 5884.0 257.225098 7067.0 261.185303 25861.0 269.228149 4325.0 272.714874 3292.0 275.200165 6575.0 289.21582 7307.0 315.231232 6081.0 371.161865 4913.0 384.620972 3410.0 393.351501 76223.0 421.344788 6376.0 439.357147 1064325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113748 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113748 SCANS=11314 55.3899 2306.0 83.168083 2197.0 109.787529 2414.0 110.34433 2488.0 111.388206 2270.0 259.991058 2476.0 284.427643 3038.0 296.560425 3112.0 349.394989 2433.0 370.538055 2475.0 383.989502 2453.0 405.825775 2884.0 455.35257 176485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113749 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113749 SCANS=11315 66.753563 3280.0 73.963127 3321.0 74.933121 2251.0 88.502472 2342.0 89.380859 2689.0 92.391151 3200.0 112.985909 4552.0 312.829895 2576.0 455.353394 950281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113750 PEPMASS=457.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113750 SCANS=11316 54.136131 2350.0 82.396599 2937.0 92.377411 2729.0 95.085678 20271.0 107.085297 3995.0 109.101196 17061.0 119.085548 5332.0 121.100967 12139.0 123.117554 3251.0 133.101532 3306.0 135.117218 5525.0 147.117233 4202.0 149.132538 11308.0 161.132858 5298.0 163.147659 21600.0 175.147888 3876.0 177.163818 10510.0 187.1474 4851.0 189.163483 19224.0 191.179031 21987.0 201.162979 4694.0 203.17923 33669.0 205.194122 5614.0 207.173126 3465.0 217.195419 9131.0 221.18959 13375.0 231.210312 10131.0 249.186081 2927.0 264.902191 2802.0 393.354218 5010.0 411.36142 160211.0 433.616058 3181.0 439.35675 60371.0 457.299255 8518.0 457.366943 83566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113751 PEPMASS=501.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113751 SCANS=11317 59.164322 2849.0 73.897881 2349.0 136.231995 2909.0 145.610703 2783.0 157.993622 3693.0 435.573761 2515.0 455.352844 43991.0 460.998749 2820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113752 PEPMASS=588.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methy l-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H29BrClNO6/c1-4-36-23-14-18(11-20(29)27(23)33)25-24(28(34)37-10-9-35-3)15(2)31-21-12-17(13-22(32)26(21)25)16-5-7-19(30)8-6-16/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3 INCHIAUX=SEDHYIFVHXUKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113752 SCANS=11318 81.37384 3548.0 92.382423 5413.0 94.428482 3253.0 104.292686 4430.0 112.986092 4511.0 123.512489 3564.0 149.048538 7871.0 185.931732 349145.0 186.939545 196734.0 186.958557 6049.0 201.927063 8592.0 208.097687 94600.0 208.377335 3617.0 208.394882 9917.0 214.970779 89502.0 252.058319 15532.0 254.035294 11877.0 260.092499 99178.0 268.053711 20338.0 269.059601 4167.0 270.068695 53823.0 272.048737 8017.0 284.045532 7177.0 296.046783 7772.0 298.028839 8302.0 303.254242 3830.0 314.06015 3609.0 344.106323 4628.0 357.077087 61890.0 370.082001 4311.0 372.100494 444283.0 375.066406 5977.0 376.074371 5777.0 403.061859 24024.0 404.070007 6128.0 453.987701 15904.0 455.999756 36877.0 467.964355 30197.0 481.980774 17740.0 482.987366 6952.0 483.9935 8201.0 512.027649 39592.0 544.019043 8215.0 588.079651 5333607.0 782.843506 3775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113753 PEPMASS=590.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methy l-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H29BrClNO6/c1-4-36-23-14-18(11-20(29)27(23)33)25-24(28(34)37-10-9-35-3)15(2)31-21-12-17(13-22(32)26(21)25)16-5-7-19(30)8-6-16/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3 INCHIAUX=SEDHYIFVHXUKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113753 SCANS=11319 82.393707 4936.0 88.886681 3380.0 104.27726 5164.0 142.682159 4922.0 150.054657 22517.0 176.07045 8588.0 178.049606 255865.0 192.064545 6839.0 204.06517 40447.0 208.523727 9024.0 208.544907 12823.0 236.092072 5252.0 268.059814 17862.0 270.066742 5855.0 271.077759 18562.0 296.088409 5087.0 298.062531 125554.0 300.113983 5727.0 303.062592 5095.0 306.324524 4565.0 316.072845 3816103.0 330.087921 60847.0 352.648163 4223.0 372.248596 8469.0 374.114624 10420383.0 375.993805 8328.0 378.091492 7604.0 390.091125 7052.0 392.985321 4118.0 405.0755 9039.0 406.082642 77705.0 418.119934 20007.0 419.172302 4899.0 434.113251 48517.0 455.998566 14225.0 467.999268 34863.0 469.97522 15527.0 483.995239 7969.0 485.003876 78149.0 486.009644 50181.0 514.040649 1906241.0 522.146851 25049.0 532.035217 5826.0 590.091187 346241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113754 PEPMASS=612.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methy l-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H29BrClNO6/c1-4-36-23-14-18(11-20(29)27(23)33)25-24(28(34)37-10-9-35-3)15(2)31-21-12-17(13-22(32)26(21)25)16-5-7-19(30)8-6-16/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3 INCHIAUX=SEDHYIFVHXUKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113754 SCANS=11320 92.373459 4289.0 123.671417 3376.0 209.294449 7386.0 274.816956 3245.0 374.121094 3575.0 376.111176 4010.0 463.504089 3401.0 516.038086 12230.0 517.044434 6034.0 573.535706 4856.0 574.037903 4924.0 611.571838 54460.0 612.07489 4390451.0 621.071655 3651.0 630.065125 3563.0 653.103516 34197.0 1104.346924 4327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113755 PEPMASS=634.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methy l-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H29BrClNO6/c1-4-36-23-14-18(11-20(29)27(23)33)25-24(28(34)37-10-9-35-3)15(2)31-21-12-17(13-22(32)26(21)25)16-5-7-19(30)8-6-16/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3 INCHIAUX=SEDHYIFVHXUKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113755 SCANS=11321 123.806824 3142.0 143.665588 2621.0 185.932343 2929.0 372.100861 12193.0 386.567871 3316.0 588.079468 140019.0 685.730469 3594.0 1090.568237 3234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113756 PEPMASS=277.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-formyl-2,6-dimethoxyphenyl furan-2-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1ccco1 INCHI=InChI=1S/C14H12O6/c1-17-11-6-9(8-15)7-12(18-2)13(11)20-14(16)10-4-3-5-19-10/h3-8H,1-2H3 INCHIAUX=KUUWHOQKHVMZDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113756 SCANS=11322 50.988701 2333.0 52.22086 2317.0 54.47665 2417.0 61.703941 2619.0 66.396584 2703.0 81.033821 6051.0 82.399132 3138.0 84.959976 5039.0 92.375587 2555.0 95.012978 3019381.0 95.252777 3138.0 113.023293 5996.0 181.049957 4667.0 185.397568 3088.0 209.045334 3327.0 212.94545 6169.0 230.957092 9536.0 249.075714 32786.0 266.460846 2627.0 277.070679 72049.0 277.142273 14995.0 277.176636 4553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113757 PEPMASS=299.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-formyl-2,6-dimethoxyphenyl furan-2-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1ccco1 INCHI=InChI=1S/C14H12O6/c1-17-11-6-9(8-15)7-12(18-2)13(11)20-14(16)10-4-3-5-19-10/h3-8H,1-2H3 INCHIAUX=KUUWHOQKHVMZDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113757 SCANS=11323 58.51339 1903.0 82.403107 2174.0 85.801163 2795.0 92.384216 2545.0 95.013023 11785.0 95.85524 2283.0 104.294518 2474.0 106.126312 2078.0 132.726028 2191.0 162.371124 2225.0 176.044113 16757.0 204.039688 17566.0 271.057526 86200.0 299.053009 78111.0 299.111267 10166.0 299.182434 3780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113758 PEPMASS=406.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(C)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C25H21NO3/c1-3-28-20-14-12-19(13-15-20)24(27)21(16-18-10-8-17(2)9-11-18)25-26-22-6-4-5-7-23(22)29-25/h4-16H,3H2,1-2H3/b21-16- INCHIAUX=BBPBSGWBOORDDN-PGMHBOJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113758 SCANS=11324 66.737442 2960.0 73.948257 2839.0 118.644524 2917.0 169.851517 2767.0 277.811554 3000.0 347.390076 2945.0 406.140869 3866728.0 424.151581 6915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113759 PEPMASS=384.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(C)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C25H21NO3/c1-3-28-20-14-12-19(13-15-20)24(27)21(16-18-10-8-17(2)9-11-18)25-26-22-6-4-5-7-23(22)29-25/h4-16H,3H2,1-2H3/b21-16- INCHIAUX=BBPBSGWBOORDDN-PGMHBOJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113759 SCANS=11325 50.448582 2751.0 51.78331 3529.0 84.690758 2867.0 92.368843 3285.0 115.055397 3511.0 134.502548 3103.0 149.060333 5842.0 179.086075 13661.0 182.072311 6919.0 196.088989 6763.0 197.095978 72977.0 199.047836 2848.0 206.096252 29113.0 210.104111 4812.0 211.498474 2911.0 215.208328 3140.0 225.127289 291436.0 234.091217 1189860.0 237.244949 2883.0 252.101715 663645.0 262.085968 272633.0 264.065186 5379.0 276.999481 3782.0 280.096527 1273877.0 281.099335 3214.0 292.095459 29631.0 384.158905 2339483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113760 PEPMASS=346.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Amino-6-chloropurine-9-riboside CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc2c(ncn2C2OC(CO)C(O)C2O)c(Cl)[nH]1 INCHI=InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 INCHIAUX=TXWHPSZYRUHEGT-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113760 SCANS=11326 50.90572 2469.0 52.009369 2176.0 92.360527 2658.0 102.979668 2379.0 132.031769 29262.0 157.998566 3243.0 168.008545 1928953.0 170.999863 2475.0 300.050385 84885.0 346.056091 38184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113761 PEPMASS=302.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-6-chloropurine-9-riboside CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc2c(ncn2C2OC(CO)C(O)C2O)c(Cl)[nH]1 INCHI=InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 INCHIAUX=TXWHPSZYRUHEGT-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113761 SCANS=11327 55.018211 5284.0 55.934769 2799.0 56.965931 2602.0 57.03397 5685.0 62.018978 30924.0 72.937393 2614.0 73.028633 4254.0 82.406349 2296.0 85.028671 4089.0 92.382607 2788.0 97.115273 2625.0 102.091133 4548.0 104.295471 2424.0 115.038963 5120.0 133.049332 12607.0 134.046036 29505.0 136.226151 2338.0 170.022812 2702589.0 182.022888 4735.0 207.815247 2575.0 212.033035 4416.0 223.943542 95245.0 241.953735 10790.0 266.044403 16130.0 284.055084 4240.0 302.065033 83944.0 302.197388 5084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113762 PEPMASS=336.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Amino-6-chloropurine-9-riboside CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc2c(ncn2C2OC(CO)C(O)C2O)c(Cl)[nH]1 INCHI=InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 INCHIAUX=TXWHPSZYRUHEGT-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113762 SCANS=11328 50.478279 2079.0 59.636341 2369.0 62.457119 2159.0 67.253288 2244.0 97.512299 2131.0 132.652344 2930.0 168.008362 58049.0 181.896729 3001.0 196.998672 2293.0 200.910065 2426.0 209.346542 4613.0 218.136078 2497.0 243.880219 39872.0 261.890625 88524.0 279.900391 14671.0 289.885803 17624.0 307.896515 52869.0 336.027313 66746.0 384.821472 2401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113763 PEPMASS=454.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl] acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O5/c1-31-20-7-6-15(12-18(20)24)25-21(28)14-27-19-5-3-2-4-16(19)17(13-22(27)29)23(30)26-8-10-32-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,28) INCHIAUX=QCXXMJWBQXJHIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113763 SCANS=11329 57.038811 2792.0 66.741539 3131.0 86.061058 155518.0 90.743896 3005.0 92.379013 3993.0 104.290741 3953.0 112.985657 3736.0 116.050339 6483.0 118.790497 2985.0 128.050797 145407.0 130.06662 29466.0 140.998932 84384.0 142.066086 5645.0 144.045822 21716.0 146.061768 7129.0 153.907379 3639.0 156.02298 22591.0 156.045563 37906.0 156.082214 6644.0 157.053482 115510.0 158.02533 35684.0 158.061279 107665.0 167.986008 548153.0 172.040451 63199.0 174.056183 43807.0 176.035339 21648.0 184.040512 398662.0 185.048553 27110.0 202.05127 54906.0 228.102676 11601.0 229.098297 81661.0 243.114502 53303.0 245.093536 22033.0 257.093384 282799.0 271.06073 4632.0 271.10907 440502.0 273.08844 112571.0 297.088074 237836.0 439.093933 125300.0 454.118256 3439666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113764 PEPMASS=456.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl] acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O5/c1-31-20-7-6-15(12-18(20)24)25-21(28)14-27-19-5-3-2-4-16(19)17(13-22(27)29)23(30)26-8-10-32-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,28) INCHIAUX=QCXXMJWBQXJHIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113764 SCANS=11330 53.3274 2603.0 66.080391 2921.0 100.075623 22469.0 114.055023 18574.0 115.811333 2764.0 132.044266 12408.0 133.051926 3183.0 186.054642 18796.0 214.155869 2875.0 227.118286 5931.0 255.1129 3441.0 259.10791 73891.0 271.107422 403199.0 283.111786 3119.0 299.102295 1342166.0 303.185425 5065.0 312.133545 6324.0 341.06839 3113.0 436.128784 24713.0 438.119843 34982.0 456.129272 110432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113765 PEPMASS=500.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl] acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O5/c1-31-20-7-6-15(12-18(20)24)25-21(28)14-27-19-5-3-2-4-16(19)17(13-22(27)29)23(30)26-8-10-32-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,28) INCHIAUX=QCXXMJWBQXJHIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113765 SCANS=11331 60.538342 2386.0 66.748619 2955.0 86.061249 3966.0 92.382233 2704.0 102.623558 2438.0 111.469681 2753.0 118.66256 3396.0 136.217957 2391.0 167.986099 22441.0 184.040695 11311.0 208.071762 12762.0 257.093445 10724.0 271.107971 13248.0 297.088531 3865.0 454.118164 224492.0 529.078125 3025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113766 PEPMASS=478.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl] acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O5/c1-31-20-7-6-15(12-18(20)24)25-21(28)14-27-19-5-3-2-4-16(19)17(13-22(27)29)23(30)26-8-10-32-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,28) INCHIAUX=QCXXMJWBQXJHIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113766 SCANS=11332 54.126759 2787.0 55.734402 2762.0 57.754959 2825.0 58.05246 2813.0 66.723289 3520.0 67.630234 2594.0 77.604393 3225.0 82.391724 3595.0 93.284554 3029.0 98.632538 2847.0 117.386398 2765.0 129.778763 3436.0 175.795151 2893.0 191.330841 3364.0 194.012177 3274.0 234.043762 4942.0 249.60733 3072.0 259.108215 2929.0 285.091003 18174.0 303.1008 6709.0 313.088379 3361.0 331.09671 26720.0 349.107422 5937.0 430.107025 5562.0 432.100952 3955.0 448.117554 12619.0 450.112396 67722.0 468.122772 34793.0 473.12793 4107.0 478.11322 2900216.0 496.119629 30540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113767 PEPMASS=169.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gallic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113767 SCANS=11333 56.876202 2638.0 62.509441 2868.0 67.018471 25773.0 68.997879 3520.0 69.034233 76477.0 73.077179 2467.0 73.959213 3061.0 79.018723 6654.0 80.026459 4766.0 81.034447 29534.0 83.014038 9463.0 85.029221 2769.0 92.385048 3129.0 94.819717 2782.0 95.014008 36598.0 97.029533 87903.0 107.013618 6470.0 112.571228 4071.0 123.008911 14975.0 124.016777 19148.0 125.024597 6141271.0 169.014481 4399295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113768 PEPMASS=169.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gallic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113768 SCANS=11334 50.210331 2412.0 54.404549 2166.0 54.52916 2718.0 59.215302 2349.0 66.737381 2485.0 67.018517 12086.0 69.034218 46368.0 76.090111 2444.0 79.018501 4651.0 81.034317 15852.0 82.392921 2379.0 83.013702 3237.0 95.013969 23856.0 97.029449 51660.0 107.013939 4558.0 109.681618 2627.0 123.008713 13781.0 124.016319 11451.0 125.024391 3051076.0 157.940277 2799.0 169.014359 1638870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113769 PEPMASS=171.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gallic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113769 SCANS=11335 55.05471 2675.0 66.739563 2331.0 72.04483 55330.0 72.937447 3506.0 81.033798 15395.0 83.085876 11725.0 88.952728 13897.0 88.968422 2670.0 89.071167 114119.0 92.375679 3278.0 95.300827 2091.0 96.020576 12609.0 104.282768 2917.0 107.012779 22471.0 109.028488 109768.0 113.312813 2039.0 125.023354 41709.0 125.964417 2695.0 127.039001 179694.0 128.950912 24082.0 129.934296 8584.0 135.007263 5157.0 136.202942 2469.0 137.034515 2242.0 140.323639 2661.0 141.97049 4209.0 146.960968 15796.0 147.94487 13708.0 147.968399 9688.0 153.018265 151117.0 171.028824 93812.0 171.100403 17651.0 171.149261 196824.0 191.801178 2440.0 218.769379 2005.0 345.923279 2338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113770 PEPMASS=339.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gallic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113770 SCANS=11336 69.413109 2639.0 72.95002 2200.0 73.086067 2234.0 73.151382 2878.0 93.671654 2904.0 104.293114 2473.0 125.024681 9663.0 143.848816 2236.0 169.01445 63412.0 169.066162 2298.0 270.940369 3310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113771 PEPMASS=308.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-5,7-dimethyl-2-(trichloromethyl)chroman-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(c1)OC(N)(C(Cl)(Cl)Cl)CC2=O INCHI=InChI=1S/C12H12Cl3NO2/c1-6-3-7(2)10-8(17)5-11(16,12(13,14)15)18-9(10)4-6/h3-4H,5,16H2,1-2H3 INCHIAUX=SUXXSHIJUBVHBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113771 SCANS=11337 60.542542 3115.0 69.98819 2396.0 89.36483 2687.0 91.054398 16085.0 93.069862 12104.0 113.973778 12538.0 121.06472 17629.0 122.939079 4210.0 123.090103 2979.0 149.059616 3085723.0 149.950607 60640.0 157.932327 96806.0 173.055267 2893.0 185.408142 3374.0 185.927277 514933.0 211.291885 4082.0 275.132202 3480.0 289.72644 3099.0 290.974915 10451.0 307.999939 703347.0 322.891052 2860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113772 PEPMASS=649.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-iodo-2,4-dioxo(1,3-dihydropyrimidinyl))-4-(4-methylphenylcarbonyloxy)-5-[ (4-methylphenylcarbonyloxy)methyl]oxolan-3-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(C)cc2)OC1n1cc(I)c(O)nc1=O INCHI=InChI=1S/C27H25IN2O9/c1-14-4-8-17(9-5-14)25(33)36-13-20-21(39-26(34)18-10-6-15(2)7-11-18)22(37-16(3)31)24(38-20)30-12-19(28)23(32)29-27(30)35/h4-12,20-22,24H,13H2,1-3H3,(H,29,32,35) INCHIAUX=NRUPRHFQGBCWJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113772 SCANS=11338 57.307991 3685.0 60.094269 2976.0 62.047909 3230.0 65.038963 27579.0 67.054573 5475.0 69.033852 8134.0 73.946152 3764.0 78.623108 3440.0 80.045418 3459.0 83.414993 4329.0 85.095703 3808.0 88.186577 3428.0 88.624611 3478.0 91.054337 82666.0 95.048767 4848.0 97.028473 524797.0 104.277763 3751.0 109.064972 6681.0 119.049156 2672691.0 139.038925 516155.0 214.187698 4279.0 215.070038 466239.0 233.079041 5693.0 275.089539 6863.0 293.102356 5654.0 411.143311 1511790.0 513.015503 36673.0 589.044678 14216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113773 PEPMASS=671.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-iodo-2,4-dioxo(1,3-dihydropyrimidinyl))-4-(4-methylphenylcarbonyloxy)-5-[ (4-methylphenylcarbonyloxy)methyl]oxolan-3-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(C)cc2)OC1n1cc(I)c(O)nc1=O INCHI=InChI=1S/C27H25IN2O9/c1-14-4-8-17(9-5-14)25(33)36-13-20-21(39-26(34)18-10-6-15(2)7-11-18)22(37-16(3)31)24(38-20)30-12-19(28)23(32)29-27(30)35/h4-12,20-22,24H,13H2,1-3H3,(H,29,32,35) INCHIAUX=NRUPRHFQGBCWJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113773 SCANS=11339 50.464771 3901.0 60.533562 3430.0 65.039177 6323.0 65.96228 3692.0 91.054573 19640.0 97.028511 297245.0 115.158813 3687.0 119.049187 807241.0 123.747093 4395.0 139.039001 160290.0 161.021469 6774.0 199.294632 3577.0 209.121078 7717.0 213.027481 15913.0 215.069992 116182.0 232.139145 3835.0 255.062302 4214.0 260.912903 226056.0 262.921143 4932.0 273.93631 35857.0 275.090881 15413.0 297.072693 144498.0 301.93985 7242.0 316.942596 20930.0 338.924896 26594.0 349.078247 7119.0 398.898102 4277.0 411.143188 70126.0 433.125244 751571.0 474.975952 45545.0 534.994507 18423.0 589.047241 27521.0 611.027527 101810.0 612.322571 3781.0 647.781433 4093.0 671.0495 3775817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113774 PEPMASS=647.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-iodo-2,4-dioxo(1,3-dihydropyrimidinyl))-4-(4-methylphenylcarbonyloxy)-5-[ (4-methylphenylcarbonyloxy)methyl]oxolan-3-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(C)cc2)OC1n1cc(I)c(O)nc1=O INCHI=InChI=1S/C27H25IN2O9/c1-14-4-8-17(9-5-14)25(33)36-13-20-21(39-26(34)18-10-6-15(2)7-11-18)22(37-16(3)31)24(38-20)30-12-19(28)23(32)29-27(30)35/h4-12,20-22,24H,13H2,1-3H3,(H,29,32,35) INCHIAUX=NRUPRHFQGBCWJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113774 SCANS=11340 102.956543 24837.0 109.984543 2914.0 112.985222 13511.0 126.905243 34061.0 133.561066 3281.0 135.045425 151399.0 136.226654 2940.0 180.972443 4424.0 185.407501 2835.0 236.916931 75188.0 238.93158 16286.0 248.961121 4033.0 306.918335 25804.0 373.701447 3694.0 374.906799 16908.0 387.200928 3435.0 450.979187 46056.0 480.512146 3199.0 510.880341 19505.0 561.791626 3229.0 578.873474 4733.0 587.032898 657236.0 647.054504 443059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113775 PEPMASS=219.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Zerumbone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC(C)(C)C=CC(=O)C(C)=CCC1 INCHI=InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ INCHIAUX=GIHNTRQPEMKFKO-SKTNYSRSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113775 SCANS=11341 50.078548 2775.0 55.054569 29435.0 57.033939 15973.0 57.070339 43008.0 59.04958 38134.0 67.054588 63325.0 69.033852 43341.0 69.070236 178841.0 71.049347 15820.0 71.086067 4320.0 79.054337 27343.0 81.070122 289855.0 83.049431 40305.0 83.08567 61221.0 85.064842 12495.0 86.654839 2734.0 91.054199 26788.0 92.73027 2726.0 93.069962 134294.0 95.049294 37155.0 95.085571 339827.0 97.064819 75212.0 97.101158 35119.0 99.080513 3666.0 103.045273 2716.0 104.074142 3152.0 105.069817 79734.0 107.049026 4519.0 107.085442 218568.0 109.064743 245131.0 109.10112 371622.0 111.080338 61640.0 111.11673 64730.0 117.070251 6790.0 119.085358 99924.0 121.064743 110278.0 121.101097 195596.0 123.070801 5432.0 123.080383 117362.0 123.11673 474803.0 125.095963 160699.0 131.085419 34868.0 132.456604 3137.0 133.10112 117992.0 134.074203 2859.0 135.080307 124621.0 135.116638 149621.0 137.096069 67992.0 137.132294 3493.0 139.111649 13634.0 145.100998 149510.0 147.116653 104769.0 149.095993 387910.0 149.132263 54501.0 150.103546 5364.0 151.111618 595016.0 159.116653 146433.0 161.11673 3506.0 161.132294 164141.0 163.111542 303872.0 163.146927 35933.0 164.119522 3162.0 173.08255 12488.0 173.13205 43239.0 175.147873 46563.0 175.584595 23252.0 176.119019 5933.0 177.127182 121277.0 177.163406 39160.0 184.590637 43770.0 185.092636 4062.0 187.094147 4672.0 187.518997 4509.0 191.058014 3552.0 191.143478 58016.0 191.179138 87810.0 193.595749 4745.0 196.098816 4520.0 201.142227 6137.0 201.163544 233801.0 219.174088 2167498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113776 PEPMASS=201.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Zerumbone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC(C)(C)C=CC(=O)C(C)=CCC1 INCHI=InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ INCHIAUX=GIHNTRQPEMKFKO-SKTNYSRSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113776 SCANS=11342 57.070251 8150.0 64.605026 2123.0 67.054802 2413.0 69.07 4029.0 79.220444 1888.0 81.070381 18390.0 93.069908 12331.0 95.085564 26628.0 105.069817 4706.0 107.085457 26473.0 117.069504 3487.0 119.085869 17434.0 121.101181 10222.0 128.94986 2471.0 131.085373 13910.0 133.10112 12732.0 136.214005 2724.0 144.09288 2201.0 145.101151 153859.0 153.959579 2440.0 155.974731 4778.0 157.100662 3484.0 159.116638 130431.0 173.132462 44128.0 177.956528 9041.0 178.027496 2779.0 200.972305 8961.0 201.127548 23400.0 201.163574 405354.0 262.225311 2628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113777 PEPMASS=452.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=MJOFGXPNQSLLCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113777 SCANS=11343 78.918709 32262.0 81.344528 3051.0 82.408623 3060.0 85.823318 3337.0 92.833557 2865.0 106.089996 2418.0 128.050888 119937.0 142.065994 10706.0 156.045624 12482.0 157.053696 66656.0 157.916458 2457.0 158.024887 5691.0 169.961349 53700.0 172.040787 12491.0 176.034378 3131.0 183.093719 6446.0 184.040634 109152.0 185.048157 6526.0 211.124771 13911.0 213.104416 17625.0 223.086868 5440.0 225.103912 3339.0 227.118866 43513.0 229.098373 2807.0 241.098694 100521.0 243.750031 2622.0 255.114532 87767.0 257.094116 34632.0 281.093384 72865.0 299.097687 3334.0 452.062347 1058470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113778 PEPMASS=454.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=MJOFGXPNQSLLCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113778 SCANS=11344 67.706993 2646.0 70.065552 5142.0 73.955551 3029.0 79.601967 2617.0 80.901268 2774.0 82.065147 11679.0 84.081146 32127.0 92.379044 3497.0 98.059998 18749.0 130.064331 3884.0 136.214355 3669.0 149.314667 2868.0 157.962234 2853.0 158.059738 5944.0 160.075775 5275.0 171.609039 3221.0 186.055069 45692.0 188.070953 12248.0 211.123199 12088.0 213.06514 6582.0 227.117508 11474.0 243.112991 70296.0 255.112732 822944.0 283.107666 2686074.0 296.140106 28625.0 410.127594 11971.0 453.623627 3301.0 454.076416 6054.0 644.551208 3451.0 806.367065 3853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113779 PEPMASS=476.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=MJOFGXPNQSLLCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113779 SCANS=11345 55.528889 2497.0 66.59259 2776.0 70.357643 3112.0 93.211113 2774.0 107.896599 2830.0 136.205307 4363.0 255.112717 4931.0 276.196594 3227.0 283.108246 3608.0 348.008728 2963.0 423.787445 2962.0 442.85849 3620.0 458.047089 5111.0 462.104248 4066.0 475.549011 11420.0 476.057892 4419799.0 484.553925 5106.0 485.052917 6178.0 494.066528 11692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113780 PEPMASS=498.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=MJOFGXPNQSLLCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113780 SCANS=11346 76.943588 2743.0 92.381287 2589.0 96.272034 2404.0 452.062225 69532.0 629.07251 2900.0 889.825562 2911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113781 PEPMASS=577.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1327126 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2ccccc2-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)41-14-5-3-2-4-10(14)15-7-13(31)17-11(29)6-12(30)18(25(17)39-15)26-23(36)22(35)20(33)16(8-28)40-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27?/m0/s1 INCHIAUX=TWEOMCKJOCRJRY-MEZLEOFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113781 SCANS=11347 51.702 2532.0 53.976421 2379.0 55.104881 3081.0 59.013371 21763.0 63.115391 3803.0 66.757027 2656.0 71.013527 4714.0 73.209213 2866.0 82.753464 3128.0 85.029663 5113.0 89.024017 3973.0 92.394073 4481.0 117.03495 4293.0 118.675812 3074.0 145.384277 2988.0 174.956238 6669.0 269.045227 5962.0 281.045563 4207.0 283.06134 15823.0 293.045593 625640.0 304.913696 15976.0 311.056122 79458.0 314.042175 4995.0 321.184906 3340.0 323.056366 18169.0 335.056091 5880.0 341.064789 6188.0 352.735199 3452.0 381.514343 3173.0 413.087921 437016.0 457.112366 37699.0 577.156494 1027586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113782 PEPMASS=579.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1327126 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2ccccc2-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)41-14-5-3-2-4-10(14)15-7-13(31)17-11(29)6-12(30)18(25(17)39-15)26-23(36)22(35)20(33)16(8-28)40-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27?/m0/s1 INCHIAUX=TWEOMCKJOCRJRY-MEZLEOFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113782 SCANS=11348 51.473629 3525.0 57.033428 3690.0 64.955597 3541.0 66.746918 4081.0 71.049362 29299.0 82.40049 5036.0 85.028458 39476.0 89.000687 3884.0 92.380669 5137.0 121.027657 14833.0 129.05484 5099.0 136.013245 4179.0 142.119995 3666.0 159.622375 3785.0 190.879501 3296.0 194.664536 3485.0 217.04924 37899.0 243.027908 23990.0 250.490631 3612.0 259.059357 21116.0 261.038605 27556.0 271.059296 110659.0 283.05957 485957.0 284.066528 28369.0 295.059937 119866.0 297.074371 49606.0 307.059174 8932.0 308.067291 4996.0 309.075867 18780.0 311.054901 36579.0 313.069977 1179191.0 323.053711 17455.0 323.091064 152757.0 325.07019 38827.0 327.084839 14941.0 333.073792 4704.0 337.069672 300735.0 341.064636 8237.0 343.080566 100169.0 349.069519 16916.0 351.085968 123345.0 351.127075 4736.0 355.079956 37901.0 364.458832 4047.0 367.080597 199116.0 369.095978 4311.0 373.094025 3785.0 379.081268 160665.0 397.090851 393392.0 415.101715 445336.0 433.112152 2277861.0 459.127106 18889.0 561.159485 5787.0 579.169983 2961893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113783 PEPMASS=601.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1327126 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2ccccc2-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)41-14-5-3-2-4-10(14)15-7-13(31)17-11(29)6-12(30)18(25(17)39-15)26-23(36)22(35)20(33)16(8-28)40-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27?/m0/s1 INCHIAUX=TWEOMCKJOCRJRY-MEZLEOFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113783 SCANS=11349 70.012772 2482.0 70.289787 2546.0 73.96286 2632.0 75.760017 2633.0 77.945679 3030.0 88.178398 3020.0 233.098648 3244.0 280.427948 3221.0 305.927216 2689.0 335.053741 5752.0 352.797272 3317.0 365.062561 5032.0 455.093384 43962.0 481.11203 10431.0 601.151978 1152866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113784 PEPMASS=613.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1327126 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2ccccc2-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)41-14-5-3-2-4-10(14)15-7-13(31)17-11(29)6-12(30)18(25(17)39-15)26-23(36)22(35)20(33)16(8-28)40-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27?/m0/s1 INCHIAUX=TWEOMCKJOCRJRY-MEZLEOFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113784 SCANS=11350 56.895721 2743.0 71.190689 2726.0 73.964684 2786.0 76.02092 3037.0 79.068001 2437.0 80.112717 3354.0 82.409492 2771.0 84.340607 2803.0 111.301117 2794.0 112.984818 3323.0 201.88591 3512.0 213.30249 3589.0 270.700287 3108.0 293.045624 35559.0 311.055237 3263.0 383.611755 3064.0 413.088745 15862.0 443.434967 3003.0 514.119019 3420.0 577.157349 120383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113785 PEPMASS=297.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3cc(OC)ccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=PFMGWOVPHHEHAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113785 SCANS=11351 58.03429 2285.0 58.86808 2224.0 61.65284 2437.0 81.034149 9801.0 83.01371 5896.0 97.029388 9586.0 97.673813 2326.0 107.014267 2373.0 112.985191 3236.0 121.029343 9487.0 125.024353 51558.0 136.99028 2646.0 137.024673 5750.0 138.928833 2269.0 145.065292 9648.0 147.044235 2517.0 149.024551 2852.0 157.973053 2806.0 162.032639 2945.0 165.019226 20320.0 166.924118 5195.0 167.034409 3136.0 167.856613 2725.0 169.066513 5369.0 171.045288 15310.0 181.102844 3742.0 183.011765 3427.0 183.081253 15413.0 185.060684 3280.0 191.03389 3015.0 193.014374 23173.0 197.096863 5219.0 207.082489 4280.0 210.016357 2884.0 210.070496 4629.0 211.076462 19249.0 213.055222 5097.0 219.03006 15107.0 225.092453 37921.0 227.071747 23176.0 229.086441 11371.0 229.138062 2734.0 235.074158 3902.0 241.087738 4403.0 251.070908 5131.0 253.053558 2408.0 253.087326 18783.0 255.066162 15721.0 269.082245 85995.0 279.068848 3600.0 297.076874 1674952.0 297.15213 109410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113786 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3cc(OC)ccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=PFMGWOVPHHEHAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113786 SCANS=11352 57.034458 10021.0 57.565041 2383.0 85.028717 51160.0 85.033974 3570.0 92.371323 3453.0 101.003731 18592.0 101.950577 2745.0 102.610031 2445.0 104.278717 2933.0 109.02845 4672.0 111.007011 2422.0 125.023849 9927.0 127.357513 3007.0 131.049576 12975.0 136.199738 2527.0 149.023117 4234.0 153.018417 11464.0 171.028366 25702.0 177.018356 17262.0 195.028946 957890.0 197.974442 18933.0 213.03981 2530.0 215.984222 2542.0 216.490585 2499.0 236.983749 4027.0 238.980682 11975.0 257.080261 13639.0 257.97818 6147.0 267.294586 2607.0 299.090515 1562507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113787 PEPMASS=577.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rhoifolin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23?,24+,25+,26-,27+/m0/s1 INCHIAUX=RPMNUQRUHXIGHK-SMRHRDDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113787 SCANS=11353 66.149384 4052.0 82.41629 3942.0 84.680222 3135.0 92.396263 4771.0 113.292633 3355.0 151.003922 4066.0 158.007553 4225.0 174.955841 7585.0 180.635651 3687.0 267.988647 5221.0 268.03772 347904.0 269.045532 2406173.0 293.046173 3628.0 304.913605 20666.0 311.05719 7648.0 413.089081 27721.0 431.09433 6116.0 457.114807 7263.0 577.157227 4419025.0 580.788025 5303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113788 PEPMASS=579.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rhoifolin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23?,24+,25+,26-,27+/m0/s1 INCHIAUX=RPMNUQRUHXIGHK-SMRHRDDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113788 SCANS=11354 57.033909 5051.0 60.549389 3309.0 71.04953 54610.0 85.028641 107069.0 107.332741 3500.0 108.634087 3933.0 129.054779 33263.0 138.671616 3535.0 145.048355 3781.0 147.064957 20749.0 153.018326 14733.0 254.054626 5076.0 270.050659 6525.0 271.059845 10862751.0 313.067291 5699.0 395.287323 4365.0 433.11319 254619.0 457.160797 4075.0 555.067871 5162.0 579.170227 2277279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113789 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rhoifolin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23?,24+,25+,26-,27+/m0/s1 INCHIAUX=RPMNUQRUHXIGHK-SMRHRDDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113789 SCANS=11355 64.055923 2634.0 66.664413 2691.0 73.968033 3309.0 77.281677 2785.0 82.411621 3077.0 92.395126 3335.0 104.307861 3174.0 105.141617 2683.0 115.998001 2728.0 131.490707 2471.0 165.870544 2944.0 209.129044 4809.0 209.149948 9520.0 220.689484 3411.0 268.038025 3583.0 269.045563 25132.0 276.214996 2851.0 368.66156 2885.0 495.701416 3263.0 577.156677 77908.0 623.162415 5428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113790 PEPMASS=601.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rhoifolin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23?,24+,25+,26-,27+/m0/s1 INCHIAUX=RPMNUQRUHXIGHK-SMRHRDDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113790 SCANS=11356 61.391701 2877.0 62.08054 3258.0 65.815598 2674.0 67.279823 2694.0 69.896019 3240.0 73.257263 2962.0 92.379257 3099.0 104.290451 3355.0 110.080917 3079.0 194.505722 3139.0 293.041412 15445.0 331.099213 44736.0 437.083588 3267.0 455.094757 5503.0 601.152588 937423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113791 PEPMASS=346.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-Nitrophenyl-alpha-galactopyranoside CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2 INCHIAUX=IFBHRQDFSNCLOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113791 SCANS=11357 53.29924 2043.0 57.404228 2312.0 59.013401 5786.0 59.016731 2298.0 60.536659 2595.0 65.138733 2315.0 66.742043 2519.0 68.99791 11670.0 75.4133 2709.0 78.796303 2318.0 83.833618 2440.0 87.008614 19697.0 89.024391 2255.0 96.701927 2375.0 101.024429 14135.0 104.284668 2782.0 108.021561 3316.0 119.035141 11724.0 121.029617 22807.0 122.02475 10932.0 135.254547 2639.0 138.019836 1119801.0 141.722137 2479.0 151.027405 44492.0 152.035736 13841.0 157.965408 2986.0 160.04071 51843.0 166.015442 2804.0 170.433762 2553.0 180.030533 135540.0 204.030151 13676.0 222.040817 34920.0 244.064835 2862.0 300.073029 18250.0 346.078735 5749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113792 PEPMASS=336.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-Nitrophenyl-alpha-galactopyranoside CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2 INCHIAUX=IFBHRQDFSNCLOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113792 SCANS=11358 75.244133 2518.0 104.213142 2275.0 124.929947 2292.0 138.01976 480290.0 150.840485 2617.0 181.898514 4049.0 185.381454 2840.0 185.401382 2143.0 243.880005 43042.0 245.498947 2557.0 261.890564 82599.0 279.901825 13344.0 289.885284 27213.0 306.881989 2655.0 307.896088 38200.0 336.049744 23063.0 354.287659 2992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113793 PEPMASS=301.082 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,4S,5S,3R)-2,5-bis(3-pyridylcarbonyloxymethyl)-2-hydroxy-4-(3-pyridylcarbon yloxy)oxolan-3-yl pyridine-3-carboxylate CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1OC(O)(COC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1 INCHI=InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m0/s1 INCHIAUX=FUWFSXZKBMCSKF-INVAMZEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113793 SCANS=11359 50.015709 4194.0 51.023491 4429.0 78.034111 404448.0 79.037537 4258.0 80.049713 34530.0 81.033684 22063.0 85.788483 3426.0 96.044357 90472.0 97.028893 5635.0 106.028717 4840337.0 106.311478 4110.0 107.024963 9120.0 107.032066 123314.0 109.028343 184809.0 118.644051 5209.0 119.060173 19402.0 124.039284 5425230.0 125.042702 171812.0 164.034225 37457.0 178.04982 7831.0 185.070419 5609.0 192.065399 4953.0 202.049576 70124.0 204.066559 7461.0 229.060471 260402.0 230.062668 12623.0 230.560349 4658.0 232.060089 644362.0 233.064163 38616.0 239.564972 30568.0 240.068726 3860.0 250.070236 65359.0 292.076599 29992.0 300.58017 3366.0 301.081421 4849248.0 301.582794 851350.0 315.100983 4233.0 321.595612 26785.0 325.080566 7983.0 328.8974 3486.0 337.081085 201181.0 338.084137 15902.0 355.091797 226132.0 356.092957 20984.0 373.101562 18749.0 433.46167 4169.0 478.12384 337393.0 479.128235 51269.0 496.134094 141440.0 496.217804 4966.0 497.135437 19259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113794 PEPMASS=160.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetaldehyde CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=CCc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 INCHIAUX=WHOOUMGHGSPMGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113794 SCANS=11360 57.974819 10736.0 68.156853 9956.0 72.937737 23225.0 84.978821 10115.0 91.055054 21681.0 105.07045 15963.0 113.964073 15212.0 115.054626 25751.0 117.057564 227012.0 118.065529 8565060.0 130.065262 143295.0 131.073425 328918.0 132.080994 2733454.0 142.064743 44824.0 145.051758 14802.0 160.075836 3095179.0 166.530029 12749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113795 PEPMASS=147.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citramalic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CC(=O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=XFTRTWQBIOMVPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113795 SCANS=11361 57.034191 494027.0 59.013592 133513.0 60.536491 16872.0 82.227249 22939.0 82.397522 23795.0 82.808029 17824.0 85.029457 2028833.0 87.008751 3166583.0 89.649643 18069.0 92.377853 19434.0 96.59877 18637.0 101.024368 94295.0 103.040337 370222.0 129.019714 590654.0 147.030212 1489676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113796 PEPMASS=171.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Citramalic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CC(=O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=XFTRTWQBIOMVPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113796 SCANS=11362 61.89682 3642.0 62.89439 3651.0 72.045143 56665.0 73.951332 6342.0 82.397957 4534.0 83.086388 17547.0 84.959923 3987.0 89.071487 88192.0 104.282249 4082.0 118.651894 4069.0 125.021347 9905.0 137.503937 4128.0 138.885117 4451.0 171.010712 6538.0 171.026718 191308.0 171.042999 8186.0 171.100113 6576.0 171.149231 153956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113797 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113797 SCANS=11363 56.399441 21057.0 63.059109 17698.0 65.730629 18740.0 82.399139 22546.0 86.09668 4148644.0 112.934967 18416.0 122.019737 25776.0 132.101852 91319.0 149.243484 20482.0 214.054489 21462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113798 PEPMASS=452.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[(1E)-2-(3-nitrophenyl)-1-azavinyl]amino}-7-[(2-chlorophenyl)methyl]-3-meth yl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2Cc1ccccc1Cl INCHI=InChI=1S/C20H16ClN7O4/c1-26-17-16(18(29)24-20(26)30)27(11-13-6-2-3-8-15(13)21)19(23-17)25-22-10-12-5-4-7-14(9-12)28(31)32/h2-10H,11H2,1H3,(H,23,25)(H,24,29,30)/b22-10+ INCHIAUX=FYRSTPUEMWTCGV-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113798 SCANS=11364 51.230171 2131.0 57.772511 2327.0 70.504189 2919.0 76.27417 2820.0 93.020416 6180.0 96.307228 2424.0 97.213013 2509.0 107.035896 4565.0 118.029892 9790.0 121.015999 27147.0 122.023521 22146.0 136.038223 4023.0 162.031982 3650.0 164.021774 5602.0 178.036377 5872.0 179.045105 149779.0 187.320801 2516.0 205.048233 29903.0 209.296005 6002.0 267.075714 6092.0 268.083557 5935.0 282.063995 18908.0 283.058746 11502.0 284.069733 8740.0 292.983368 2647.0 298.058502 28790.0 300.059845 3338.0 303.227997 3052.0 326.064484 155655.0 327.072632 127779.0 344.642883 2835.0 452.088379 643506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113799 PEPMASS=454.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[(1E)-2-(3-nitrophenyl)-1-azavinyl]amino}-7-[(2-chlorophenyl)methyl]-3-meth yl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2Cc1ccccc1Cl INCHI=InChI=1S/C20H16ClN7O4/c1-26-17-16(18(29)24-20(26)30)27(11-13-6-2-3-8-15(13)21)19(23-17)25-22-10-12-5-4-7-14(9-12)28(31)32/h2-10H,11H2,1H3,(H,23,25)(H,24,29,30)/b22-10+ INCHIAUX=FYRSTPUEMWTCGV-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113799 SCANS=11365 51.772171 3578.0 57.389771 3310.0 65.965431 3526.0 78.165611 3503.0 82.39621 3231.0 92.371292 3636.0 109.050972 12926.0 117.056938 4105.0 119.002274 2867.0 125.015358 1877022.0 127.013092 2980.0 133.597 3020.0 135.043289 10043.0 151.050308 38707.0 155.566971 3284.0 163.049835 13671.0 166.042313 7120.0 180.051651 91538.0 180.923279 3251.0 181.059723 14997.0 199.097946 4188.0 225.077469 4966.0 227.092194 6559.0 233.059143 15071.0 234.06813 4137.0 250.606689 3284.0 266.708801 3251.0 268.082733 30692.0 269.090942 56939.0 270.098358 353587.0 275.057159 6388.0 294.327789 3307.0 303.194031 3114.0 304.059479 1347206.0 305.066956 98228.0 312.729919 3390.0 322.692596 3106.0 329.084808 5618.0 454.102448 1822380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113800 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4-dimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3 INCHIAUX=BIGQPYZPEWAPBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113800 SCANS=11366 53.039089 4830.0 60.545071 3212.0 67.054604 3475.0 77.039589 3674.0 79.054512 10811.0 82.407509 2939.0 91.054092 19556.0 93.070061 9879.0 95.04921 16218.0 108.056969 23764.0 109.028252 4119.0 109.064743 13285.0 110.072487 23289.0 113.963379 4561.0 121.029449 3299.0 121.064682 90129.0 122.036041 17507.0 122.072487 224252.0 123.04393 75459.0 123.080276 77419.0 138.067474 2201031.0 139.034622 4790.0 139.075745 4878.0 150.031555 4580.0 153.090881 725413.0 155.070053 6027.0 165.054565 2276521.0 168.041443 5942.0 169.085922 4033.0 173.980743 4266.0 174.985138 2604.0 182.05722 6446.0 197.080658 841099.0 215.41153 3556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113801 PEPMASS=460.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methyli ndole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C22H24ClN3O6/c1-14-21(22(28)32-11-10-31-2)17-13-16(27)5-7-20(17)25(14)9-3-8-24-19-6-4-15(26(29)30)12-18(19)23/h4-7,12-13,24,27H,3,8-11H2,1-2H3 INCHIAUX=QROUXKTXCYBOMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113801 SCANS=11367 66.758148 4170.0 85.951492 3464.0 92.495644 3143.0 98.742943 3499.0 98.996178 3342.0 105.061363 3012.0 110.225311 2881.0 115.065643 3736.0 116.050507 7545.0 125.537781 3793.0 128.035263 69278.0 130.146027 4121.0 137.036087 5137.0 145.053802 3709.0 146.061523 24482.0 147.01947 35927.0 155.985703 78650.0 163.051544 6268.0 170.996689 168502.0 172.040405 166526.0 174.056259 7896.0 176.035309 4895.0 184.003113 3864.0 185.448685 4135.0 186.056183 4324.0 189.042953 13626.0 190.0513 26774.0 194.997696 7810.0 197.011856 28266.0 203.009766 53872.0 208.804977 7356.0 208.82576 4766.0 216.065079 5243.0 227.045715 6985.0 238.986053 32400.0 247.062408 3413.0 247.08522 188990.0 248.092972 2474236.0 249.051834 115216.0 257.093414 6624.0 285.028564 306608.0 355.98526 4847.0 414.086151 661411.0 460.12851 4898829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113802 PEPMASS=462.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methyli ndole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C22H24ClN3O6/c1-14-21(22(28)32-11-10-31-2)17-13-16(27)5-7-20(17)25(14)9-3-8-24-19-6-4-15(26(29)30)12-18(19)23/h4-7,12-13,24,27H,3,8-11H2,1-2H3 INCHIAUX=QROUXKTXCYBOMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113802 SCANS=11368 104.28949 3532.0 108.342003 2494.0 109.166451 2304.0 112.812859 2588.0 140.931168 2589.0 142.013412 2567.0 160.075546 50580.0 174.054916 39052.0 185.0112 45226.0 188.070633 50422.0 213.04216 14131.0 220.840729 2673.0 245.781067 3426.0 386.089539 659357.0 402.889984 2656.0 430.115082 5894.0 462.138763 3105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113803 PEPMASS=484.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methyli ndole-3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C22H24ClN3O6/c1-14-21(22(28)32-11-10-31-2)17-13-16(27)5-7-20(17)25(14)9-3-8-24-19-6-4-15(26(29)30)12-18(19)23/h4-7,12-13,24,27H,3,8-11H2,1-2H3 INCHIAUX=QROUXKTXCYBOMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113803 SCANS=11369 73.957672 2656.0 92.386093 3087.0 97.341522 3641.0 104.29467 3455.0 109.044632 4513.0 117.062943 3776.0 124.308746 3118.0 133.01651 4214.0 188.070526 4300.0 249.004929 3752.0 314.048737 3265.0 332.06015 5141.0 341.058014 4070.0 350.070343 4058.0 378.079254 3843.0 378.583099 22055.0 379.081787 34635.0 379.583221 4388.0 386.090424 5297.0 387.087616 5289.0 388.087708 24534.0 389.089935 3306.0 483.630005 26881.0 484.124146 3999101.0 484.628387 14898.0 486.895233 3864.0 618.001343 3414.0 869.752502 4195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113804 PEPMASS=562.925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(1Z)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-2-azavinyl]-4,6-dibr omophenyl 3-fluorobenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1c(Br)cc(Br)cc1C=NN=C(O)c1ccc2c(c1)OCO2)c1cccc(F)c1 INCHI=InChI=1S/C22H13Br2FN2O5/c23-15-6-14(10-26-27-21(28)12-4-5-18-19(8-12)31-11-30-18)20(17(24)9-15)32-22(29)13-2-1-3-16(25)7-13/h1-10H,11H2,(H,27,28)/b26-10- INCHIAUX=XZPHCPOTGWXJFQ-KALUYTGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113804 SCANS=11370 79.017967 26601.0 84.143608 3286.0 95.012619 5798.0 95.0289 27313.0 99.024139 14653.0 113.039513 54494.0 114.32074 3519.0 123.023987 5531806.0 123.380478 4514.0 136.195786 4058.0 141.034454 60219.0 148.039154 118999.0 149.023254 2114352.0 168.821136 3738.0 196.945877 5862.0 240.017548 19997.0 258.029663 4799.0 275.865143 72161.0 285.067322 23268.0 333.101624 4018.0 422.896606 65543.0 480.85791 16187.0 498.863708 109257.0 516.873901 126395.0 521.881165 37332.0 539.891357 36878.0 562.924072 2723771.0 671.889099 4019.0 874.099548 4462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113805 PEPMASS=584.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(1Z)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-2-azavinyl]-4,6-dibr omophenyl 3-fluorobenzoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1c(Br)cc(Br)cc1C=NN=C(O)c1ccc2c(c1)OCO2)c1cccc(F)c1 INCHI=InChI=1S/C22H13Br2FN2O5/c23-15-6-14(10-26-27-21(28)12-4-5-18-19(8-12)31-11-30-18)20(17(24)9-15)32-22(29)13-2-1-3-16(25)7-13/h1-10H,11H2,(H,27,28)/b26-10- INCHIAUX=XZPHCPOTGWXJFQ-KALUYTGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113805 SCANS=11371 92.367607 3213.0 93.228363 3136.0 101.905991 3198.0 123.024094 68936.0 148.039139 170544.0 149.023315 28935.0 170.020615 29269.0 196.947052 5707.0 260.709106 3092.0 275.865265 67700.0 422.89682 18519.0 444.877991 37578.0 461.883362 29430.0 505.985992 46984.0 584.90625 4235827.0 625.933167 26839.0 953.661011 3633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113806 PEPMASS=560.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(1Z)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-2-azavinyl]-4,6-dibr omophenyl 3-fluorobenzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1c(Br)cc(Br)cc1C=NN=C(O)c1ccc2c(c1)OCO2)c1cccc(F)c1 INCHI=InChI=1S/C22H13Br2FN2O5/c23-15-6-14(10-26-27-21(28)12-4-5-18-19(8-12)31-11-30-18)20(17(24)9-15)32-22(29)13-2-1-3-16(25)7-13/h1-10H,11H2,(H,27,28)/b26-10- INCHIAUX=XZPHCPOTGWXJFQ-KALUYTGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113806 SCANS=11372 78.918587 77949.0 93.034477 6738.0 95.030243 43166.0 104.301033 3724.0 109.029556 4535.0 121.029449 7126.0 134.785706 2931.0 138.036636 10203.0 139.020081 183631.0 139.346771 2966.0 164.035248 4124.0 165.019318 101309.0 180.863312 3173.0 243.306244 2932.0 248.855774 11855.0 273.851105 81818.0 276.849487 27969.0 286.052338 412447.0 288.850647 74793.0 290.0336 3150.0 382.871582 5296.0 383.880798 112568.0 394.881256 5148.0 395.867493 3979.0 409.879669 40654.0 435.87146 3362.0 560.910461 973642.0 626.588196 3612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113807 PEPMASS=596.887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(1Z)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-2-azavinyl]-4,6-dibr omophenyl 3-fluorobenzoate CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1c(Br)cc(Br)cc1C=NN=C(O)c1ccc2c(c1)OCO2)c1cccc(F)c1 INCHI=InChI=1S/C22H13Br2FN2O5/c23-15-6-14(10-26-27-21(28)12-4-5-18-19(8-12)31-11-30-18)20(17(24)9-15)32-22(29)13-2-1-3-16(25)7-13/h1-10H,11H2,(H,27,28)/b26-10- INCHIAUX=XZPHCPOTGWXJFQ-KALUYTGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113807 SCANS=11373 95.029877 3716.0 113.541672 3623.0 114.68895 2827.0 136.216019 3206.0 139.020004 29495.0 159.562073 3142.0 165.019424 19138.0 167.395844 2819.0 185.331131 3100.0 207.001709 3246.0 220.772903 2762.0 273.849762 14858.0 273.88208 2924.0 280.717804 2507.0 286.051788 69456.0 286.084961 4122.0 288.850616 4030.0 310.390533 3276.0 314.821655 3101.0 314.860291 2656.0 383.879364 15793.0 409.87793 4314.0 438.891632 13135.0 560.910583 329301.0 596.885437 14009.0 596.983093 11117.0 642.215759 3348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113808 PEPMASS=386.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 2-(2,4-dichlorophenoxy)acetate, i odide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COC(=O)COc1ccc(Cl)cc1Cl)CCC2 INCHI=InChI=1S/C19H26Cl2NO3/c1-22-9-3-2-6-17(22)14(5-4-10-22)12-25-19(23)13-24-18-8-7-15(20)11-16(18)21/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3/q+1 INCHIAUX=AKHPLUPJRABLGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113808 SCANS=11374 51.427551 2933.0 52.803829 2807.0 80.466454 2686.0 92.372063 2875.0 98.096497 82718.0 110.096489 69855.0 111.795151 3019.0 112.112671 3078.0 118.646202 3017.0 130.493256 3311.0 148.246979 2583.0 150.127518 12809.0 152.143372 53216.0 166.159027 379754.0 170.117844 5405.0 181.289825 3094.0 182.153885 330492.0 184.168839 11869.0 196.133743 4372.0 208.327194 3048.0 210.148651 43269.0 213.628494 2575.0 225.172119 17667.0 257.162048 17018.0 350.15155 5982.0 351.157623 3549.0 386.128113 3252002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113809 PEPMASS=224.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl (2S)-2-(hydroxymethyl)pyrrolidinecarboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(=O)N1CCCC1CO INCHI=InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1 INCHIAUX=BFFLLBPMZCIGRM-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113809 SCANS=11375 53.868969 2447.0 68.733063 2028.0 72.937553 2500.0 73.952148 2696.0 102.947723 3206.0 113.767464 2350.0 113.964073 3854.0 124.073288 702462.0 125.964233 3321.0 135.036942 2514.0 137.964081 3842.0 141.958313 5062.0 142.966232 5364.0 149.539703 2357.0 153.958633 31573.0 155.974655 49638.0 156.982422 12150.0 159.945419 5633.0 159.969482 5452.0 168.063065 677237.0 174.992935 2383.0 177.956268 30048.0 182.961227 9489.0 187.966171 2554.0 200.972153 129882.0 200.993713 4539.0 213.251328 2783.0 223.989273 3079.0 224.12558 506076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113810 PEPMASS=153.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hydroxytyrosol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 INCHIAUX=JUUBCHWRXWPFFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113810 SCANS=11376 58.990952 5911.0 64.998444 18701.0 66.743584 3765.0 68.995407 18336.0 81.034439 17142.0 91.812859 3932.0 92.379059 3646.0 93.034531 23524.0 95.013603 6269.0 95.05027 72726.0 105.034691 7799.0 108.021431 6943.0 108.98877 105477.0 109.029716 3979.0 112.985519 37129.0 115.666962 4528.0 121.030037 100189.0 122.03746 41593.0 123.045372 15161686.0 124.016968 7590.0 135.04509 6506.0 136.015915 4252.0 136.211136 5363.0 137.024231 23572.0 153.055923 4769974.0 154.027328 23104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113811 PEPMASS=184.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=m-Fluoro-DL-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cccc(F)c1)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=VWHRYODZTDMVSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113811 SCANS=11377 60.66404 2962.0 72.937447 17764.0 73.937927 7371.0 74.096603 4663.0 82.393303 3828.0 90.948143 7248.0 91.054237 58390.0 92.368683 4627.0 97.045036 4874.0 109.044746 23828.0 111.060066 17490.0 113.963676 7900.0 114.966187 6209.0 117.057213 3345.0 118.065117 474653.0 118.64492 3398.0 121.044579 57967.0 125.039726 99752.0 137.645569 6394.0 138.071365 16315474.0 138.489273 8190.0 142.960251 4605.0 149.039703 94909.0 149.053055 3366.0 156.975586 7421.0 160.971497 13865.0 167.050919 58438.0 167.860306 3818.0 178.958145 4339.0 184.076721 1093787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113812 PEPMASS=182.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=m-Fluoro-DL-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cccc(F)c1)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=VWHRYODZTDMVSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113812 SCANS=11378 66.747383 2216.0 72.00882 162558.0 87.925163 11480.0 101.039803 12642.0 103.920357 8661.0 104.289574 3078.0 106.923691 3406.0 107.932037 2266.0 109.046013 44833.0 121.045914 234291.0 125.94162 4832.0 137.041092 12598.0 137.909882 2486.0 137.942307 3090.0 137.98703 3561.0 153.122681 2234.0 165.035767 605871.0 181.897385 11333.0 182.062363 398244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113813 PEPMASS=593.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Saponarin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113813 SCANS=11379 53.002121 2737.0 55.555801 2728.0 62.1535 3188.0 75.253738 3117.0 77.534111 2911.0 82.413277 3100.0 96.60939 3003.0 99.081413 2893.0 104.306503 2914.0 115.634621 3182.0 183.598022 3161.0 207.7547 3288.0 240.70636 3407.0 268.036377 3886.0 269.045227 19954.0 281.045105 12065.0 282.05304 75459.0 283.060425 61345.0 293.046967 5460.0 297.040314 199150.0 309.040649 4682.0 310.047516 3870.0 311.056 359514.0 314.041656 4460.0 323.055969 13274.0 339.047607 3843.0 341.067078 45542.0 431.098083 51864.0 473.108002 34322.0 593.151489 1843417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113814 PEPMASS=595.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Saponarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113814 SCANS=11380 50.51265 3725.0 51.01627 3395.0 57.418579 4226.0 73.028618 3171.0 81.033638 5299.0 85.028732 43626.0 97.028236 14536.0 98.469368 3600.0 106.167488 3659.0 109.028191 7429.0 118.655724 4103.0 127.038559 8218.0 144.019699 3857.0 256.916016 3519.0 267.064728 16070.0 270.051575 5155.0 271.058929 89203.0 281.080017 24824.0 283.059723 1261964.0 284.065704 4419.0 295.060181 89678.0 295.094849 8610.0 297.041595 4224.0 297.075775 21754.0 307.060455 7976.0 308.068573 5102.0 309.039459 17334.0 309.07489 200662.0 311.056122 7773.0 313.070099 1331392.0 321.074341 18026.0 323.090973 244838.0 325.067993 6572.0 333.075256 46974.0 335.055054 5679.0 337.070129 817543.0 349.069855 184911.0 351.085846 51147.0 361.069946 199083.0 367.08075 625489.0 379.08075 411294.0 397.091461 481757.0 415.101837 1045187.0 433.112335 640168.0 475.123199 138700.0 499.124329 68613.0 529.132263 64547.0 541.13446 14644.0 559.144592 34539.0 577.154541 462306.0 595.165283 1633911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113815 PEPMASS=617.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Saponarin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113815 SCANS=11381 55.69717 2872.0 63.584751 3562.0 82.400833 5103.0 143.030884 11440.0 144.79213 3481.0 206.101181 3673.0 233.7565 3434.0 301.809235 3479.0 305.042145 55794.0 335.052521 30900.0 365.062897 39939.0 371.054688 4735.0 377.060394 4111.0 419.071747 43040.0 437.083618 249537.0 455.093933 487491.0 497.10614 22902.0 527.116089 25239.0 599.134827 35096.0 617.146973 3391549.0 623.972351 3515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113816 PEPMASS=470.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Br)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16BrN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=QJDFVSQDJWSMQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113816 SCANS=11382 67.885384 3405.0 74.7472 3446.0 90.903084 3558.0 92.368637 4686.0 109.166183 3217.0 118.643631 4361.0 212.08165 46685.0 213.089478 16845.0 230.037704 38624.0 244.05336 423257.0 257.048553 156850.0 262.06485 32785.0 271.064148 1810859.0 299.059052 6726412.0 308.151489 3331.0 407.540131 3323.0 452.017853 15651.0 470.02713 1366576.0 488.784912 4342.0 558.664001 4292.0 795.942139 3788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113817 PEPMASS=468.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Br)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16BrN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=QJDFVSQDJWSMQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113817 SCANS=11383 65.013817 12945.0 65.997864 21340.0 78.918587 151530.0 92.025253 39245.0 92.382172 4890.0 104.284157 3216.0 131.061615 4076.0 146.492691 3591.0 155.061127 253782.0 162.001633 110235.0 177.995621 5045.0 194.956039 4725.0 197.05835 4328.0 198.067017 5311.0 208.947998 49046.0 213.932922 38749.0 217.290939 3838.0 225.077881 896360.0 228.060211 12658.0 236.738098 3526.0 237.080215 3844.0 238.085663 3991.0 240.089203 16939.0 241.072495 34584.0 241.927795 574954.0 255.034714 16410.0 255.091019 3252.0 256.042084 408268.0 257.049988 373209.0 264.065979 3381.0 269.049347 61563.0 271.065521 129474.0 297.044922 103536.0 394.030365 267097.0 408.130554 3597.0 468.013519 2704651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113818 PEPMASS=492.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Br)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16BrN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=QJDFVSQDJWSMQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113818 SCANS=11384 74.531776 3021.0 89.693062 3345.0 145.754547 3086.0 149.202652 2888.0 249.072952 28148.0 271.063477 15235.0 279.030365 40535.0 280.038086 80833.0 289.069061 4301.0 293.048401 4292.0 299.060333 12510.0 321.041199 23691.0 351.044281 5418.0 455.019867 4393.0 491.500702 238935.0 492.008728 4695135.0 492.5 36453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113819 PEPMASS=235.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC=CC(=O)O)cc1OC INCHI=InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)/b5-3+,6-4+ INCHIAUX=JRKSVIUQRJEQDF-GGWOSOGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113819 SCANS=11385 58.960918 12284.0 60.4641 2075.0 67.754257 2666.0 70.152832 2297.0 73.943741 2371.0 79.132278 2216.0 86.052139 2292.0 92.366272 2510.0 99.986794 26950.0 117.997414 13360.0 118.640373 2919.0 129.069656 4106.0 136.189804 2924.0 139.074921 10883.0 151.075241 708317.0 158.071793 16176.0 160.051865 2677.0 167.07045 12540.0 173.060043 3142.0 174.066986 20939.0 175.074905 37520.0 186.06752 22931.0 188.968338 2829.0 189.090759 38077.0 193.086456 3360.0 202.061935 19389.0 211.984818 8274.0 217.085663 482665.0 235.098038 45210.0 235.130371 51792.0 235.168106 21038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113820 PEPMASS=217.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC=CC(=O)O)cc1OC INCHI=InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)/b5-3+,6-4+ INCHIAUX=JRKSVIUQRJEQDF-GGWOSOGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113820 SCANS=11386 55.934929 2732.0 65.756721 2302.0 71.92981 2269.0 90.947792 3306.0 95.682648 2089.0 104.268288 2451.0 105.033813 2239.0 113.963829 4960.0 128.950775 13113.0 129.069489 8673.0 131.950424 3386.0 144.056366 2366.0 146.961166 13398.0 149.960541 4592.0 157.965485 4349.0 158.072388 45817.0 159.043976 4356.0 159.080795 3127.0 160.051758 3487.0 173.059891 19981.0 174.067429 61807.0 175.075104 14462.0 175.976913 9005.0 185.060181 9754.0 186.067429 77732.0 186.086502 3140.0 189.090805 47704.0 193.986572 2884.0 201.055435 4612.0 202.062149 53632.0 215.419357 2474.0 217.085709 979779.0 236.912476 2699.0 273.790375 2743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113821 PEPMASS=233.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC=CC(=O)O)cc1OC INCHI=InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)/b5-3+,6-4+ INCHIAUX=JRKSVIUQRJEQDF-GGWOSOGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113821 SCANS=11387 65.543503 2166.0 67.018547 4426.0 68.995392 4240.0 73.959396 1957.0 81.565292 2429.0 82.403526 1943.0 82.40934 3037.0 85.200897 2449.0 95.01371 2321.0 111.007919 3953.0 112.985672 21143.0 116.920387 3189.0 123.008682 46632.0 129.015045 2137.0 136.932129 3030.0 138.032425 4336.0 164.927231 27503.0 166.991501 2216.0 173.06076 42859.0 175.076691 29468.0 204.989059 8642.0 208.499756 2477.0 232.983307 19154.0 233.081757 52579.0 233.153595 19190.0 346.832397 2551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113822 PEPMASS=467.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC=CC(=O)O)cc1OC INCHI=InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)/b5-3+,6-4+ INCHIAUX=JRKSVIUQRJEQDF-GGWOSOGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113822 SCANS=11388 56.2201 2408.0 82.404388 2514.0 104.293327 3113.0 142.844788 2345.0 144.464539 2431.0 157.980423 2748.0 159.88913 2426.0 171.047485 2750.0 187.512894 2373.0 235.437805 2652.0 306.433533 2764.0 349.145721 11771.0 364.167725 16828.0 368.230499 2436.0 379.190613 11164.0 423.178619 8818.0 467.173676 3306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113823 PEPMASS=304.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-BROMO-2'-DEOXYURIDINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(Br)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 INCHIAUX=WOVKYSAHUYNSMH-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113823 SCANS=11389 62.119259 2575.0 63.871941 2341.0 65.998047 47438.0 68.476807 2753.0 73.969673 3048.0 78.918549 1364886.0 81.920609 3312.0 82.41291 3105.0 92.39476 3639.0 109.004128 12080.0 118.677689 3718.0 118.966003 5000.0 119.451317 2688.0 146.960846 173487.0 152.03421 20465.0 157.994293 2881.0 171.940079 133047.0 172.93541 4325.0 174.955719 559813.0 182.046188 30133.0 185.426865 3243.0 188.930176 428083.0 201.814987 3360.0 209.155075 6738.0 213.950241 28248.0 214.946014 435684.0 225.951065 3154.0 256.957031 3936.0 261.971954 68006.0 276.91687 10541.0 298.75647 3122.0 304.977722 4028886.0 329.671844 3567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113824 PEPMASS=350.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-BROMO-2'-DEOXYURIDINE CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(Br)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 INCHIAUX=WOVKYSAHUYNSMH-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113824 SCANS=11390 50.38179 2110.0 57.470139 2397.0 59.772099 2091.0 78.918701 3064.0 136.238098 2854.0 159.493164 2315.0 198.296249 2307.0 208.746887 9852.0 214.927811 3742.0 249.771255 2521.0 255.670609 2380.0 282.913147 4227.0 304.976776 19652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113825 PEPMASS=303.123 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{2-[2-(3-{1-[2-(4-carboxyphenoxy)ethyl]benzimidazol-2-yl}propyl)benzimidazol yl]ethoxy}benzoic acid, acetic acid, acetic acid CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(OCCn2c(CCCc3nc4ccccc4n3CCOc3ccc(C(=O)O)cc3)nc3ccccc32)cc1 INCHI=InChI=1S/C35H32N4O6/c40-34(41)24-12-16-26(17-13-24)44-22-20-38-30-8-3-1-6-28(30)36-32(38)10-5-11-33-37-29-7-2-4-9-31(29)39(33)21-23-45-27-18-14-25(15-19-27)35(42)43/h1-4,6-9,12-19H,5,10-11,20-23H2,(H,40,41)(H,42,43) INCHIAUX=WFSGHZDAMUCKHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113825 SCANS=11391 60.476891 2801.0 65.039101 3855.0 84.9599 3852.0 91.05397 3925.0 92.379982 3218.0 93.070068 6693.0 118.064903 15581.0 119.049232 2794.0 121.028412 894778.0 121.064796 12776.0 122.031677 36178.0 131.060791 3116.0 132.068161 66288.0 145.075897 22914.0 146.059952 88130.0 146.561905 5496.0 147.043701 5386.0 157.076675 6018.0 157.975449 3991.0 158.083755 22517.0 159.06662 3969.0 159.091507 117430.0 160.099136 19448.0 161.070831 253644.0 162.07428 7077.0 165.09137 62922.0 171.091522 367987.0 172.094925 25700.0 173.10704 43806.0 174.096863 13677.0 189.102325 5125.0 212.113815 5760.0 225.10202 182777.0 225.603226 24728.0 234.107193 199180.0 234.609634 32554.0 238.871552 12441.0 256.88269 15672.0 261.887115 3123.0 279.112366 16126.0 285.112152 12205.0 291.111206 3612.0 293.61673 4556.0 294.117737 4746315.0 294.619293 1021160.0 294.697723 9286.0 297.122955 93919.0 298.125336 5608.0 303.624786 30865.0 309.122864 432406.0 310.125916 41815.0 314.62973 3759.0 329.175323 35689.0 335.136932 3561.0 347.186737 5807.0 467.207458 210270.0 468.210144 36766.0 575.435974 3588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113826 PEPMASS=605.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{2-[2-(3-{1-[2-(4-carboxyphenoxy)ethyl]benzimidazol-2-yl}propyl)benzimidazol yl]ethoxy}benzoic acid, acetic acid, acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(OCCn2c(CCCc3nc4ccccc4n3CCOc3ccc(C(=O)O)cc3)nc3ccccc32)cc1 INCHI=InChI=1S/C35H32N4O6/c40-34(41)24-12-16-26(17-13-24)44-22-20-38-30-8-3-1-6-28(30)36-32(38)10-5-11-33-37-29-7-2-4-9-31(29)39(33)21-23-45-27-18-14-25(15-19-27)35(42)43/h1-4,6-9,12-19H,5,10-11,20-23H2,(H,40,41)(H,42,43) INCHIAUX=WFSGHZDAMUCKHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113826 SCANS=11392 55.16201 3344.0 55.87495 2900.0 57.44968 3058.0 60.931271 3340.0 62.932861 3642.0 68.997322 3281.0 77.198433 3258.0 91.300461 3754.0 92.38121 4729.0 96.199432 3629.0 103.383163 3383.0 118.064537 15552.0 121.064529 14413.0 122.852814 3628.0 130.822983 3937.0 132.068054 52595.0 133.076355 5625.0 145.07579 35227.0 157.076019 4998.0 159.091705 31850.0 160.099594 34808.0 165.053558 4856.0 171.091537 254764.0 172.09935 57562.0 173.107529 33959.0 279.10321 3463.0 291.111237 6577.0 292.864929 3918.0 297.122955 396636.0 309.122864 2217205.0 605.238953 4346765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113827 PEPMASS=603.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{2-[2-(3-{1-[2-(4-carboxyphenoxy)ethyl]benzimidazol-2-yl}propyl)benzimidazol yl]ethoxy}benzoic acid, acetic acid, acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(OCCn2c(CCCc3nc4ccccc4n3CCOc3ccc(C(=O)O)cc3)nc3ccccc32)cc1 INCHI=InChI=1S/C35H32N4O6/c40-34(41)24-12-16-26(17-13-24)44-22-20-38-30-8-3-1-6-28(30)36-32(38)10-5-11-33-37-29-7-2-4-9-31(29)39(33)21-23-45-27-18-14-25(15-19-27)35(42)43/h1-4,6-9,12-19H,5,10-11,20-23H2,(H,40,41)(H,42,43) INCHIAUX=WFSGHZDAMUCKHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113827 SCANS=11393 53.23547 2954.0 59.388729 2498.0 60.598942 2548.0 84.080063 2833.0 93.034439 238136.0 100.473579 3125.0 121.522034 2604.0 131.061493 23777.0 137.024338 503549.0 148.024826 3149.0 157.076874 5362.0 210.084167 6313.0 286.09549 2935.0 301.145538 4408.0 309.715515 3216.0 366.579437 3238.0 407.955475 2971.0 420.510773 3277.0 465.193115 96463.0 603.225159 444181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113828 PEPMASS=375.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4S,1R,5R)-4-[6-methyl-4-(trifluoromethyl)(5,6,7,8-tetrahydroquinazolin-2-ylth io)]-7,8-dioxabicyclo[3.2.1]octan-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCc2nc(SC3CC(=O)C4OCC3O4)nc(C(F)(F)F)c2C1 INCHI=InChI=1S/C16H17F3N2O3S/c1-7-2-3-9-8(4-7)13(16(17,18)19)21-15(20-9)25-12-5-10(22)14-23-6-11(12)24-14/h7,11-12,14H,2-6H2,1H3/t7?,11-,12+,14-/m1/s1 INCHIAUX=HNXFHWAPCAKKHP-BMVWJMLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113828 SCANS=11394 60.033749 2824.0 69.033813 7827.0 71.049553 139460.0 81.033836 45684.0 97.028526 227509.0 99.04422 99312.0 109.028397 16716.0 115.195709 3599.0 127.038757 15718.0 145.215698 3440.0 157.974091 3218.0 215.964508 3924.0 217.094757 6520.0 229.061172 30593.0 233.089539 15204.0 247.070694 5691.0 249.06662 7241729.0 255.111038 5250.0 267.110779 12970.0 268.117371 13357.0 283.104584 15981.0 287.081268 7793.0 297.122192 3573.0 299.082062 5123.0 300.089172 3719.0 301.097473 116162.0 311.082733 16827.0 329.093079 48582.0 347.104645 14399.0 357.087067 64585.0 364.263245 3434.0 375.098145 2743055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113829 PEPMASS=428.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C20H14BrNO5/c1-25-19(23)16-14(10-6-2-4-8-12(10)21)15-17(27-18(16)22)11-7-3-5-9-13(11)26-20(15)24/h2-9,14H,22H2,1H3 INCHIAUX=WYXPMGPPRCNIHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113829 SCANS=11395 60.998299 2942.0 82.425079 2944.0 100.03907 16193.0 118.42704 3043.0 121.018578 3089.0 121.028198 88610.0 152.897842 2874.0 163.038513 46777.0 168.043304 5484.0 182.943802 109108.0 187.409912 3183.0 196.038361 3732.0 202.218048 2971.0 207.02948 3299.0 207.976593 4085.0 212.033859 24431.0 221.989578 4474.0 233.956146 5784.0 240.028702 1177115.0 249.054092 340590.0 250.062012 91262.0 258.039154 229840.0 262.062988 16671.0 272.054871 2691841.0 275.965454 19609.0 280.037537 3552.0 281.055145 18616.0 288.063934 4550.0 289.070587 5006.0 299.056152 6172.0 316.059662 162469.0 317.067596 19549.0 328.979919 22114.0 377.973846 3657.0 395.985809 537614.0 428.01181 641369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113830 PEPMASS=449.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C20H14BrNO5/c1-25-19(23)16-14(10-6-2-4-8-12(10)21)15-17(27-18(16)22)11-7-3-5-9-13(11)26-20(15)24/h2-9,14H,22H2,1H3 INCHIAUX=WYXPMGPPRCNIHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113830 SCANS=11396 53.984428 2733.0 90.339233 2946.0 92.395958 2504.0 97.075546 2485.0 113.677353 2582.0 117.177597 2558.0 118.674271 3053.0 123.075287 2665.0 157.997849 3053.0 179.980713 3037.0 208.138611 15494.0 249.054428 4538.0 303.184875 4328.0 303.21814 6164.0 339.046356 5183.0 417.967651 815493.0 435.978821 5854.0 449.993927 2040920.0 458.993042 37196.0 468.005859 11988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113831 PEPMASS=425.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C20H14BrNO5/c1-25-19(23)16-14(10-6-2-4-8-12(10)21)15-17(27-18(16)22)11-7-3-5-9-13(11)26-20(15)24/h2-9,14H,22H2,1H3 INCHIAUX=WYXPMGPPRCNIHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113831 SCANS=11397 58.813961 2667.0 60.547272 2698.0 65.998222 109056.0 66.753838 3042.0 73.965889 2543.0 80.916687 3837.0 82.413033 3251.0 92.394371 3289.0 98.024757 461376.0 120.476311 2336.0 156.145905 2250.0 161.024399 145416.0 211.266174 4897.0 268.195129 2609.0 393.96994 4293.0 405.98114 4614.0 425.996918 31432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113832 PEPMASS=195.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1OC(=O)C2=CCCCC21 INCHI=InChI=1S/C12H18O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h6,8-9,11H,3-5,7H2,1-2H3 INCHIAUX=CTMNHOOSFSITGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113832 SCANS=11398 55.05479 4624.0 57.033939 6557.0 59.049759 3562.0 65.039284 3750.0 66.738487 2886.0 67.054626 98615.0 69.070427 26037.0 71.085991 4713.0 71.951927 3002.0 79.054512 642905.0 81.070129 206867.0 83.049332 24020.0 83.08593 10040.0 84.959663 3985.0 85.064796 3407.0 91.054337 25592.0 92.370979 2766.0 93.033592 11139.0 93.069946 184251.0 95.04921 236256.0 95.08577 19201.0 97.064796 243869.0 104.278717 3112.0 105.069748 12844.0 107.049026 38614.0 107.085426 120582.0 109.064507 3973.0 109.101547 3323.0 111.044037 143400.0 111.080269 10074.0 117.069794 23186.0 119.085648 42156.0 121.028458 15464.0 121.064346 3944.0 121.101196 67507.0 123.080139 42688.0 125.059662 689768.0 127.075523 3609.0 131.085373 10339.0 132.146271 2586.0 133.101303 31548.0 134.645721 2435.0 135.080322 5781.0 135.116776 80263.0 137.096497 3079.0 139.038666 5214.0 139.075089 25457.0 143.070587 14067.0 149.059799 85121.0 149.132431 1040311.0 153.090775 3040.0 159.116638 98653.0 167.070129 529990.0 167.142487 5122.0 177.127274 601111.0 195.101547 48802.0 195.137741 473867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113833 PEPMASS=177.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1OC(=O)C2=CCCCC21 INCHI=InChI=1S/C12H18O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h6,8-9,11H,3-5,7H2,1-2H3 INCHIAUX=CTMNHOOSFSITGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113833 SCANS=11399 51.860031 1933.0 53.03907 2734.0 54.066181 2339.0 55.018219 1952.0 55.054729 4742.0 57.034012 20578.0 57.07021 2272.0 59.049541 18943.0 59.731659 2162.0 66.745247 2016.0 67.054573 34974.0 69.033867 4083.0 69.070236 19676.0 71.511017 2627.0 76.391006 2044.0 78.932404 2118.0 79.054451 65821.0 81.070053 74080.0 83.049347 18626.0 83.085617 4536.0 91.054321 51162.0 93.069946 197290.0 95.048767 4471.0 95.085533 17060.0 97.064346 2954.0 105.069847 26426.0 107.048958 14273.0 107.085403 131325.0 109.064903 4846.0 111.0802 9135.0 115.378403 2272.0 117.06971 59051.0 118.656448 2464.0 119.085518 55960.0 121.064598 11990.0 121.101097 55746.0 123.080078 4502.0 128.950729 2375.0 131.085373 29110.0 133.100998 43196.0 135.080368 28816.0 135.116669 112837.0 135.926041 12673.0 137.648941 1983.0 144.093185 4243.0 149.023575 2802.0 149.096405 5304.0 149.132339 259354.0 153.936554 24720.0 157.970016 2543.0 159.081329 2446.0 159.101715 4467.0 159.116638 145798.0 177.127167 589172.0 215.323807 2250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113834 PEPMASS=337.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-chlorophenyl)methyl 3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OCc2ccccc2Cl)cc(OC)c1OC INCHI=InChI=1S/C17H17ClO5/c1-20-14-8-12(9-15(21-2)16(14)22-3)17(19)23-10-11-6-4-5-7-13(11)18/h4-9H,10H2,1-3H3 INCHIAUX=QGXOXYVBMZXFJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113834 SCANS=11400 59.24955 2183.0 64.263206 2683.0 64.822662 2374.0 80.948143 5662.0 82.301361 2299.0 104.29187 3281.0 125.015388 1590360.0 127.47097 2587.0 132.987793 2992.0 138.068405 3334.0 159.380585 2394.0 166.04213 19556.0 179.069992 5234.0 181.086273 13050.0 183.066315 4221.0 192.041153 3458.0 195.065323 152782.0 199.06012 4822.0 210.052185 31093.0 211.057999 2976.0 225.07579 192643.0 278.07019 46252.0 278.892914 2568.0 291.035309 4195.0 293.092651 11238.0 309.930969 2357.0 327.834137 2956.0 337.081116 12981.0 337.235596 6049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113835 PEPMASS=247.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dihydroxyphenyl)methylene]-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2ccc(O)c(O)c2)C(O)=N1 INCHI=InChI=1S/C11H8N2O5/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h1-4,14-15H,(H2,12,13,16,17,18) INCHIAUX=PJCLRLDOILEINS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113835 SCANS=11401 53.53746 2625.0 92.050194 10612.0 100.040199 14851.0 116.050148 17268.0 116.928421 44057.0 126.973091 2611.0 127.014992 3566.0 127.789383 2588.0 132.0448 3952.0 133.029266 4573.0 136.040192 15013.0 136.248291 3093.0 142.06633 4938.0 160.040375 204613.0 161.024338 425592.0 178.948425 4132.0 185.108017 25862.0 188.631271 3045.0 200.881287 24447.0 203.046936 2788.0 203.081909 4376.0 204.029877 52769.0 217.809738 2537.0 219.041 25626.0 229.097931 54632.0 246.021835 3964.0 246.764023 2984.0 247.036011 3206789.0 248.056107 2589.0 248.311005 2470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113836 PEPMASS=448.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-18-12-17(13-19(14-18)33-2)26-23(29)16-28-22-9-5-4-8-20(22)21(15-24(28)30)25(31)27-10-6-3-7-11-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,26,29) INCHIAUX=LVURFSPFXZXXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113836 SCANS=11402 50.001289 3192.0 55.371208 2906.0 82.421783 4749.0 89.558151 2545.0 118.686653 4092.0 128.050613 275022.0 133.138809 2603.0 137.04805 19809.0 142.06601 6626.0 144.045319 5574.0 146.061661 2787.0 152.071777 71216.0 155.836044 2966.0 156.046234 20217.0 157.053345 141820.0 158.024506 26875.0 172.04039 34272.0 174.05629 15128.0 174.956512 3451.0 176.035172 20064.0 184.040482 243417.0 185.048416 21582.0 202.050659 12900.0 225.139984 27371.0 226.124359 4620.0 227.119476 41438.0 237.103165 13384.0 239.120193 5879.0 241.13472 156305.0 241.162613 5076.0 243.115265 11119.0 243.947006 2956.0 255.114029 200647.0 269.129669 283658.0 271.109192 105902.0 287.141174 4979.0 295.108795 175902.0 304.694458 2939.0 313.479034 3010.0 439.060944 3173.0 448.188171 1651246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113837 PEPMASS=472.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-18-12-17(13-19(14-18)33-2)26-23(29)16-28-22-9-5-4-8-20(22)21(15-24(28)30)25(31)27-10-6-3-7-11-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,26,29) INCHIAUX=LVURFSPFXZXXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113837 SCANS=11403 54.150108 3227.0 59.777409 3062.0 60.543049 4801.0 61.64576 3142.0 63.516819 3205.0 73.624527 2943.0 76.536926 3359.0 86.230431 3638.0 94.172997 3187.0 109.463051 3537.0 127.839996 3466.0 183.537064 3455.0 195.143188 3252.0 225.981155 3102.0 253.954788 3691.0 263.009491 7190.0 269.128876 13286.0 294.651184 4364.0 297.124329 17972.0 319.105042 16142.0 389.111053 23137.0 451.572388 6142.0 452.072174 6565.0 454.173798 57239.0 457.160828 16407.0 469.5401 6282.0 472.184296 9306412.0 474.852112 7117.0 490.19278 6320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113838 PEPMASS=494.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-18-12-17(13-19(14-18)33-2)26-23(29)16-28-22-9-5-4-8-20(22)21(15-24(28)30)25(31)27-10-6-3-7-11-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,26,29) INCHIAUX=LVURFSPFXZXXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113838 SCANS=11404 53.079639 2572.0 58.030029 2698.0 82.42231 3180.0 97.400993 2653.0 118.688766 3513.0 128.050598 34056.0 137.048126 2679.0 146.87027 3065.0 152.072464 11720.0 157.05304 19161.0 174.058563 2929.0 184.040451 41344.0 186.759842 2627.0 209.233856 4703.0 209.252457 3943.0 227.117874 4130.0 228.275208 2887.0 241.135223 32870.0 255.113861 25572.0 269.129547 45304.0 271.109528 4330.0 282.071075 2900.0 295.110229 20714.0 352.162933 2667.0 448.187653 445780.0 494.162933 3437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113839 PEPMASS=450.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-18-12-17(13-19(14-18)33-2)26-23(29)16-28-22-9-5-4-8-20(22)21(15-24(28)30)25(31)27-10-6-3-7-11-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,26,29) INCHIAUX=LVURFSPFXZXXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113839 SCANS=11405 60.032261 2630.0 66.480003 2535.0 82.065331 7301.0 84.081108 5824.0 91.774628 3070.0 97.40683 2796.0 98.096489 44031.0 112.075798 30493.0 117.130081 2974.0 136.223007 2874.0 154.086197 34606.0 158.059937 13437.0 169.075699 4435.0 186.054825 49847.0 213.06398 3229.0 225.137894 25144.0 241.132828 57364.0 257.128021 115921.0 263.009308 4426.0 269.128204 920976.0 297.123077 2928412.0 310.155365 31176.0 429.552856 3833.0 439.051819 6627.0 450.024048 63468.0 450.085938 9374.0 450.201508 5306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113840 PEPMASS=332.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-1,3-dimethyl-6-(morpholin-4-ylcarbonyl)-1,3-dihydropyrimidine-2,4-dion e CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(=O)N2CCOCC2)c(Br)c(=O)n(C)c1=O INCHI=InChI=1S/C11H14BrN3O4/c1-13-8(7(12)9(16)14(2)11(13)18)10(17)15-3-5-19-6-4-15/h3-6H2,1-2H3 INCHIAUX=GYKBHCOCFKWABC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113840 SCANS=11406 52.89785 2739.0 56.832851 2618.0 61.195728 2606.0 70.029083 53001.0 70.065498 13080.0 71.475883 2638.0 72.045097 4259.0 86.060318 46256.0 104.273453 3500.0 114.045883 6941.0 114.054947 188309.0 124.063133 3652.0 128.319214 2717.0 133.959198 5018.0 144.71524 3145.0 150.917542 2873.0 152.094604 6075.0 153.065475 16580.0 155.081161 4787.0 159.939163 590371.0 159.974335 23866.0 161.955383 19427.0 167.082062 4711.0 168.089386 5658.0 182.093048 5647.0 187.934387 20202.0 189.949951 28070.0 195.076553 46972.0 202.98175 10893.0 218.976044 78471.0 230.976715 17533.0 244.955307 351291.0 247.007248 17211.0 252.098129 4753.0 253.10553 3433.0 262.966156 12948.0 275.002197 203570.0 288.98175 4774.0 308.899109 12191.0 332.023529 4896175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113841 PEPMASS=347.155 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-ethylthio-2-azabut-1-enyl)-2-[8-((1E)-4-ethylthio-2-azabut-1-enyl)-1 ,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-(methylethyl) naphthalene-1,6,7-triol CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCSCC)c4c3O)c(O)c12 INCHI=InChI=1S/C38H48N2O6S2/c1-9-47-13-11-39-17-25-31-23(27(19(3)4)37(45)33(25)41)15-21(7)29(35(31)43)30-22(8)16-24-28(20(5)6)38(46)34(42)26(32(24)36(30)44)18-40-12-14-48-10-2/h15-20,41-46H,9-14H2,1-8H3/b39-17+,40-18+ INCHIAUX=PCTRBFMNEKBJIN-KHYZFUKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113841 SCANS=11407 55.05471 6939.0 58.42749 2819.0 61.007549 6147.0 61.011139 191319.0 62.033329 2474.0 79.271988 2944.0 82.402328 3035.0 89.042191 1693477.0 90.045738 19931.0 90.97673 4091.0 106.068497 141966.0 107.071747 3440.0 140.215179 2879.0 150.603409 2868.0 157.987137 3174.0 184.888367 3174.0 215.383438 3044.0 242.09288 26198.0 294.624023 336777.0 295.125061 48972.0 332.632355 9194.0 332.801849 3020.0 347.154602 839059.0 347.656219 172495.0 437.173218 3406.0 465.170074 4908.0 468.15686 28232.0 473.195465 11746.0 482.166473 2828.0 483.179993 882964.0 484.18335 122370.0 485.192902 3920.0 498.18811 3592.0 499.193573 5685.0 500.206024 203134.0 501.209595 32657.0 580.273621 3753.0 588.241272 267271.0 589.24707 30861.0 605.261902 3677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113842 PEPMASS=693.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-ethylthio-2-azabut-1-enyl)-2-[8-((1E)-4-ethylthio-2-azabut-1-enyl)-1 ,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-(methylethyl) naphthalene-1,6,7-triol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCSCC)c4c3O)c(O)c12 INCHI=InChI=1S/C38H48N2O6S2/c1-9-47-13-11-39-17-25-31-23(27(19(3)4)37(45)33(25)41)15-21(7)29(35(31)43)30-22(8)16-24-28(20(5)6)38(46)34(42)26(32(24)36(30)44)18-40-12-14-48-10-2/h15-20,41-46H,9-14H2,1-8H3/b39-17+,40-18+ INCHIAUX=PCTRBFMNEKBJIN-KHYZFUKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113842 SCANS=11408 53.03141 3226.0 53.213509 3683.0 61.01054 66461.0 76.240372 3590.0 89.04216 594104.0 89.047951 23445.0 89.05088 15734.0 106.068481 87975.0 112.679321 4120.0 225.933121 3808.0 334.11618 4182.0 393.794891 3941.0 437.172638 7317.0 441.173492 4065.0 445.79837 4212.0 455.186188 7976.0 465.169312 24366.0 468.156921 100675.0 483.179932 1994895.0 485.195587 21833.0 528.243286 3947.0 570.504944 3922.0 588.241028 1691453.0 693.301697 610207.0 693.420166 21643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113843 PEPMASS=691.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-ethylthio-2-azabut-1-enyl)-2-[8-((1E)-4-ethylthio-2-azabut-1-enyl)-1 ,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-(methylethyl) naphthalene-1,6,7-triol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCSCC)c4c3O)c(O)c12 INCHI=InChI=1S/C38H48N2O6S2/c1-9-47-13-11-39-17-25-31-23(27(19(3)4)37(45)33(25)41)15-21(7)29(35(31)43)30-22(8)16-24-28(20(5)6)38(46)34(42)26(32(24)36(30)44)18-40-12-14-48-10-2/h15-20,41-46H,9-14H2,1-8H3/b39-17+,40-18+ INCHIAUX=PCTRBFMNEKBJIN-KHYZFUKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113843 SCANS=11409 95.370407 3131.0 112.985497 3457.0 118.666573 2978.0 124.952278 3647.0 136.227203 3807.0 141.885117 2914.0 210.683746 5687.0 254.985657 3461.0 366.9776 4536.0 443.33017 3373.0 455.186035 12345.0 470.18277 5539.0 471.181824 16547.0 480.143127 3902.0 481.163116 3973.0 483.179749 94786.0 483.250275 5698.0 495.167877 15203.0 496.210754 15454.0 506.194122 4119.0 524.208008 165497.0 558.230225 5699.0 566.967102 25539.0 586.227478 397216.0 586.978149 7761.0 606.972961 4821.0 650.965393 5151.0 670.975281 25041.0 672.972534 3975.0 690.984314 115318.0 691.288574 703091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113844 PEPMASS=550.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{4-bromo-1-[(4-bromophenyl)methy l]pyrazol-3-yl}carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNC(=O)c2nn(Cc3ccc(Br)cc3)cc2Br)cc(OC)c1OC INCHI=InChI=1S/C21H20Br2N4O4/c1-29-17-8-14(9-18(30-2)20(17)31-3)10-24-25-21(28)19-16(23)12-27(26-19)11-13-4-6-15(22)7-5-13/h4-10,12H,11H2,1-3H3,(H,25,28)/b24-10+ INCHIAUX=HPDOFXMUGUXUKY-YSURURNPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113844 SCANS=11410 77.30558 3861.0 79.054527 30981.0 79.639137 4132.0 81.03347 7261.0 81.070312 8431.0 87.058067 3805.0 89.03891 22361.0 90.04631 31622.0 95.049088 5215.0 96.056793 5303.0 108.056793 5083.0 109.06456 31720.0 111.080406 5359.0 113.023201 21409.0 114.355598 3826.0 122.036163 24513.0 124.051689 34060.0 128.046295 37507.0 137.02446 4566.0 138.710403 4147.0 139.038132 4964.0 139.075256 96631.0 141.018005 48084.0 143.070068 9351.0 148.039124 4250.0 152.046631 103450.0 156.041519 87198.0 167.070496 5492.0 168.397003 7345.0 168.964584 6505856.0 169.535202 7157.0 178.050262 10395.0 179.05751 6530.0 181.085861 10371.0 183.054962 34104.0 185.080429 20683.0 193.072952 39921.0 194.080948 403538.0 195.089417 7970.0 237.086823 45617.0 260.96637 4955.0 261.973236 256463.0 310.986511 4361.0 314.910065 16192.0 316.008698 5761.0 323.884491 5436.0 340.891327 1308801.0 347.026672 9793.0 348.993011 6242.0 354.918518 22524.0 357.917786 321499.0 358.901764 1047516.0 367.570923 4790.0 379.066437 28633.0 382.029663 7547.0 395.033478 25065.0 439.041412 5298.0 492.973602 24727.0 521.978149 9649.0 532.982239 174194.0 535.967163 6865.0 547.65863 24439.0 550.991882 11084440.0 554.354675 21284.0 601.479431 5155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113845 PEPMASS=572.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{4-bromo-1-[(4-bromophenyl)methy l]pyrazol-3-yl}carboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNC(=O)c2nn(Cc3ccc(Br)cc3)cc2Br)cc(OC)c1OC INCHI=InChI=1S/C21H20Br2N4O4/c1-29-17-8-14(9-18(30-2)20(17)31-3)10-24-25-21(28)19-16(23)12-27(26-19)11-13-4-6-15(22)7-5-13/h4-10,12H,11H2,1-3H3,(H,25,28)/b24-10+ INCHIAUX=HPDOFXMUGUXUKY-YSURURNPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113845 SCANS=11411 92.37928 4501.0 101.764397 3430.0 118.658173 4424.0 133.323807 3134.0 143.46199 3325.0 168.964539 15585.0 170.962357 32349.0 196.682343 3859.0 228.656357 3981.0 248.721222 3461.0 477.774841 3544.0 511.7211 3721.0 557.950012 4717.0 569.435486 4531.0 572.973938 5295525.0 576.544556 4740.0 590.878296 4003.0 590.984436 131396.0 614.000549 263733.0 615.001099 4984.0 633.031677 12241.0 671.715759 4516.0 974.957947 4502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113846 PEPMASS=548.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{4-bromo-1-[(4-bromophenyl)methy l]pyrazol-3-yl}carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNC(=O)c2nn(Cc3ccc(Br)cc3)cc2Br)cc(OC)c1OC INCHI=InChI=1S/C21H20Br2N4O4/c1-29-17-8-14(9-18(30-2)20(17)31-3)10-24-25-21(28)19-16(23)12-27(26-19)11-13-4-6-15(22)7-5-13/h4-10,12H,11H2,1-3H3,(H,25,28)/b24-10+ INCHIAUX=HPDOFXMUGUXUKY-YSURURNPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113846 SCANS=11412 78.918663 808365.0 100.868149 3045.0 106.807663 2926.0 110.407997 3076.0 118.658852 3731.0 144.940704 7055.0 163.027634 60970.0 173.821091 3174.0 178.050903 52062.0 187.946823 61919.0 205.961151 5314.0 208.635544 2929.0 232.972397 6195.0 261.488861 3011.0 285.886536 25298.0 312.898468 217370.0 345.607391 3143.0 353.887512 4638.0 356.889496 5295.0 393.434082 3771.0 393.586121 3190.0 410.01767 5526.0 518.934692 23928.0 533.954895 110424.0 548.978882 2027941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113847 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RUTIN CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113847 SCANS=11413 52.813961 3379.0 63.479439 3519.0 74.132042 3420.0 82.764908 3741.0 107.013847 5460.0 121.029037 5513.0 136.246246 4257.0 151.003616 83637.0 163.004227 7526.0 178.998642 80920.0 225.244873 3706.0 243.030792 12481.0 254.022461 8059.0 255.029739 102778.0 270.031494 3430.0 271.024628 192695.0 272.032684 21177.0 273.040955 13753.0 283.024567 17987.0 300.027466 1478825.0 301.035248 529923.0 343.046875 14073.0 609.146606 4190171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113848 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RUTIN CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113848 SCANS=11414 55.018131 2780.0 57.033932 5461.0 57.83802 3168.0 66.734909 2909.0 71.049431 73902.0 85.02858 136048.0 86.922607 3369.0 92.389511 3869.0 97.028282 4065.0 118.670341 3217.0 127.038696 5172.0 129.054443 56023.0 145.049561 5415.0 147.065186 19271.0 197.131073 3238.0 303.049194 1209993.0 315.04895 3065.0 449.106934 12433.0 465.102203 174715.0 611.160522 35272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113849 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RUTIN CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113849 SCANS=11415 71.049507 8103.0 78.934097 3239.0 82.404419 3647.0 85.028702 13249.0 89.989166 3178.0 100.056084 3554.0 102.512627 3134.0 104.293808 3834.0 126.022163 3367.0 130.721146 3252.0 169.047806 3497.0 185.042465 8128.0 190.412582 3317.0 243.083267 4744.0 304.757233 3239.0 309.335358 4386.0 324.023163 99242.0 325.031464 22985.0 331.098999 170596.0 363.838409 4149.0 483.50824 3388.0 487.08374 16469.0 564.588013 3922.0 633.141541 4217115.0 637.282532 3936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113850 PEPMASS=544.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MLS002702107 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10?,13?,15-,17?,22?,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-SNFLSGHGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113850 SCANS=11416 52.903931 2635.0 58.065472 5652.0 60.044781 4060.0 62.693119 2833.0 69.033943 37476.0 72.044739 61059.0 73.946663 2841.0 75.322083 2938.0 86.060333 118813.0 95.049469 4446.0 95.125092 2867.0 98.432693 2751.0 100.152802 2827.0 104.279167 3402.0 104.901604 3346.0 109.637337 3062.0 112.075508 16775.0 113.059883 43523.0 130.086304 227150.0 148.097061 29409.0 222.045395 2973.0 303.06778 3236.0 306.051544 18625.0 321.075287 196474.0 323.091431 3679.0 333.0755 23676.0 346.046539 83106.0 361.070312 206544.0 379.08075 161118.0 397.091553 372865.0 415.099701 4130.0 526.172668 5946.0 544.180664 147963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113851 PEPMASS=542.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MLS002702107 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10?,13?,15-,17?,22?,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-SNFLSGHGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113851 SCANS=11417 52.368999 3141.0 66.748268 3023.0 71.763817 3290.0 73.960373 3444.0 75.008301 6251.0 81.2034 2792.0 82.128983 2796.0 136.231827 2869.0 138.72113 2775.0 165.341949 3111.0 209.70192 11020.0 283.060577 11641.0 291.065247 4426.0 291.831665 2701.0 292.037323 5267.0 293.045715 4331.0 294.052826 20443.0 295.062317 6327.0 304.035614 3137.0 305.045441 12835.0 306.05365 40129.0 307.06076 25075.0 308.031921 5251.0 308.068451 4316.0 309.076477 75229.0 319.060272 20441.0 320.031677 12045.0 321.04007 34533.0 321.077881 35529.0 322.048676 27558.0 323.056854 15617.0 333.038818 10372.0 333.079041 3892.0 334.048248 32238.0 335.055756 62698.0 336.065094 26625.0 337.07193 43988.0 347.056061 16309.0 348.064453 4946.0 349.030792 5080.0 349.072418 88134.0 350.042389 12836.0 351.050659 27279.0 352.059204 3605.0 353.874268 3098.0 359.057465 6030.0 362.04129 12383.0 363.052277 4750.0 365.066772 129947.0 366.074524 5859.0 367.082397 4431.0 377.067047 131983.0 379.0448 6439.0 380.05365 3532.0 395.07724 465127.0 412.079895 14059.0 497.707733 2694.0 542.166992 310012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113852 PEPMASS=566.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MLS002702107 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10?,13?,15-,17?,22?,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-SNFLSGHGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113852 SCANS=11418 58.065491 5210.0 71.049263 3286.0 72.044456 4602.0 72.171829 3050.0 73.947273 3379.0 86.060272 58613.0 88.162163 2950.0 95.049156 2902.0 113.059547 12547.0 130.08638 3689.0 138.147018 2852.0 140.063629 2721.0 146.185959 2616.0 152.068604 21258.0 170.078842 18953.0 343.058685 11602.0 419.072784 420192.0 422.356049 3009.0 437.018646 6316.0 437.083527 138791.0 451.278625 3200.0 460.102997 5278.0 481.588409 3281.0 566.162354 690486.0 584.169861 3937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113853 PEPMASS=198.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-selenomethionine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[Se]CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=RJFAYQIBOAGBLC-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113853 SCANS=11419 56.050201 2152993.0 66.736702 17820.0 74.024239 114108.0 74.060707 213756.0 84.044861 29462.0 85.028763 108220.0 102.055397 928045.0 104.722038 17750.0 108.955406 1245061.0 116.200447 16372.0 120.368889 16854.0 122.934036 16558.0 122.970963 16393.0 134.970825 511752.0 151.997269 2378869.0 152.944992 37149.0 152.981491 106263.0 170.150238 19575.0 174.985016 135849.0 180.976135 5188568.0 195.932632 17869.0 198.002609 802047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113854 PEPMASS=195.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-selenomethionine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[Se]CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=RJFAYQIBOAGBLC-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113854 SCANS=11420 58.987461 2442.0 61.99168 1864.0 68.170013 2193.0 73.957237 2420.0 75.773598 2074.0 79.916763 5367.0 82.401863 2461.0 94.849876 2498.0 94.940498 658100.0 127.787537 2079.0 128.035446 29634.0 157.97998 2565.0 181.89801 4613.0 183.913574 4722.0 195.989914 2176.0 206.798569 2247.0 207.170532 2472.0 211.699982 1999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113855 PEPMASS=394.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-fluorophenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DBKODOPPXHNFTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113855 SCANS=11421 65.191597 2573.0 66.751167 2848.0 84.79528 3459.0 90.986641 2466.0 91.294632 2557.0 92.388992 2621.0 98.488777 2805.0 104.297562 3251.0 110.041153 69440.0 128.050613 191426.0 131.037827 6595.0 142.066269 20123.0 144.045868 4025.0 146.060394 2738.0 156.045197 23512.0 157.053314 116788.0 158.025223 35146.0 172.040421 23665.0 174.05632 17254.0 176.03566 18625.0 184.04039 273547.0 185.048355 11202.0 201.103745 6708.0 202.051483 4985.0 210.148895 5252.0 213.139893 6481.0 214.123825 5778.0 215.11937 36041.0 225.103836 10627.0 227.119415 3661.0 229.113571 2631.0 229.134628 112435.0 231.114487 13337.0 243.113937 216331.0 257.129761 224084.0 259.108765 128633.0 275.138672 3800.0 283.108978 195917.0 295.089294 3037.0 301.120605 3142.0 323.119019 4420.0 394.15741 1623596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113856 PEPMASS=418.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-fluorophenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DBKODOPPXHNFTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113856 SCANS=11422 73.952309 3289.0 83.623909 2497.0 104.283318 2698.0 118.653137 2733.0 140.820404 2893.0 210.73671 5849.0 227.819717 2904.0 235.391052 3440.0 317.655121 3066.0 340.250275 2825.0 347.082336 20433.0 397.415619 3003.0 400.142151 3190.0 418.153381 3608040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113857 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-fluorophenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DBKODOPPXHNFTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113857 SCANS=11423 52.744888 2108.0 66.027168 2638.0 82.392677 2928.0 85.782806 2366.0 86.096573 11774.0 92.370132 3694.0 100.075577 15586.0 104.276047 3704.0 113.340919 2584.0 158.060516 3745.0 158.096329 12109.0 184.099747 11662.0 213.138031 3529.0 216.08902 3316.0 229.134201 11203.0 245.128479 49973.0 257.128296 263690.0 285.12326 767240.0 298.154449 3830.0 380.245148 2276.0 396.168427 20230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113858 PEPMASS=440.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-fluorophenyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DBKODOPPXHNFTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113858 SCANS=11424 68.605324 2426.0 104.282951 2815.0 110.041397 5681.0 128.05098 15516.0 157.053482 10224.0 180.015701 2635.0 184.040558 13247.0 209.12944 9344.0 220.296295 2689.0 229.135681 10326.0 235.925827 18459.0 243.113785 14704.0 257.129578 18883.0 259.107727 3091.0 283.109924 13056.0 348.767303 2598.0 394.157104 266935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113859 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=domoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CC=CC(C)C(=O)O)C1CNC(C(=O)O)C1CC(=O)O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113859 SCANS=11425 50.462639 2403.0 51.730171 2545.0 55.05479 3468.0 59.878159 2535.0 66.57756 3273.0 67.054459 5431.0 68.049698 5371.0 71.04953 3382.0 74.024017 182945.0 79.582741 2900.0 80.044678 5755.0 80.049782 120128.0 80.126297 2908.0 81.070061 6484.0 84.044579 4761.0 85.064873 5246.0 88.039543 85749.0 93.070038 16884.0 94.065117 17667.0 95.085617 132584.0 99.043877 4895.0 102.055153 3988.0 105.069656 14540.0 106.064987 11761.0 107.085564 4795.0 108.044388 5560.0 108.079903 3662.0 110.059982 3433.0 112.039093 12467.0 114.054764 12649.0 119.085564 47472.0 121.064323 3964.0 121.10183 4856.0 123.080566 10958.0 124.076286 2898.0 126.054962 116732.0 128.034378 3147.0 128.071259 3824.0 129.070038 3125.0 131.085342 11803.0 132.080261 4336.0 133.064636 11238.0 133.101105 64441.0 136.206635 3797.0 137.095612 6124.0 138.054855 13890.0 140.070938 10744.0 141.090668 15586.0 143.085281 6131.0 145.101288 27497.0 146.096375 11914.0 147.080322 16576.0 147.117004 23104.0 149.095535 3693.0 152.070312 67662.0 153.079025 4248.0 157.100952 27081.0 159.07959 3070.0 159.116638 18466.0 160.075684 11150.0 160.111938 4759.0 161.096008 154193.0 163.075241 12329.0 163.340576 3225.0 165.091019 18665.0 166.085953 3425.0 171.079697 3871.0 172.060455 18559.0 173.095963 18365.0 174.091141 15250.0 174.128143 30987.0 175.111877 68624.0 177.090988 15620.0 179.106171 4679.0 180.066269 3420.0 184.096207 11186.0 184.113098 4513.0 185.096313 19731.0 186.075638 4843.0 188.107101 5861.0 189.090897 10734.0 191.106339 53048.0 192.10144 19307.0 193.12236 124458.0 198.076096 55634.0 201.091125 4951.0 202.122528 86735.0 203.106155 75986.0 204.138794 11804.0 205.122147 4494.0 206.0811 3858.0 206.117294 3866.0 207.101028 6390.0 219.101059 6604.0 220.095596 10901.0 220.133118 125507.0 221.116821 18427.0 222.149048 5116.0 230.117493 49860.0 231.101624 11576.0 248.127747 255289.0 249.111938 6572.0 266.138397 952042.0 276.122345 27819.0 288.927765 11922.0 294.133209 188104.0 312.143738 3422132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113860 PEPMASS=310.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=domoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CC=CC(C)C(=O)O)C1CNC(C(=O)O)C1CC(=O)O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113860 SCANS=11426 53.72419 2281.0 58.19278 2427.0 72.008659 9980.0 74.02433 2313.0 75.82177 2511.0 82.029587 28561.0 86.024567 9730.0 92.383087 3086.0 94.283127 2217.0 121.102562 4438.0 136.222031 2558.0 138.96875 2252.0 143.987198 2306.0 160.112991 19898.0 169.596893 2758.0 174.95636 3390.0 204.139648 13088.0 213.312592 3220.0 222.150208 171750.0 248.129196 53144.0 266.140015 713964.0 310.129791 249562.0 310.171021 5619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113861 PEPMASS=352.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-4-oxo-4-phenyl-2-{[4-(trifluoromethoxy)phenyl]amino}but-2-enoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(=CC(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C17H12F3NO4/c18-17(19,20)25-13-8-6-12(7-9-13)21-14(16(23)24)10-15(22)11-4-2-1-3-5-11/h1-10,21H,(H,23,24)/b14-10- INCHIAUX=QNUXHSJOVXHJJR-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113861 SCANS=11427 53.03915 25562.0 77.039467 2870.0 95.049232 10820.0 98.141113 2739.0 98.271858 2570.0 103.054314 171986.0 104.282333 3111.0 105.033569 1203611.0 176.032181 28695.0 178.506683 2866.0 204.026627 44886.0 222.037582 3692.0 228.025574 19078.0 246.008347 4257.0 246.037033 130750.0 274.03125 3265.0 278.079224 5983.0 288.062622 53555.0 306.073364 358116.0 308.087219 3396.0 334.068146 394145.0 348.110321 3185.0 352.078827 1823570.0 353.792419 3159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113862 PEPMASS=350.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-4-oxo-4-phenyl-2-{[4-(trifluoromethoxy)phenyl]amino}but-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(=CC(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C17H12F3NO4/c18-17(19,20)25-13-8-6-12(7-9-13)21-14(16(23)24)10-15(22)11-4-2-1-3-5-11/h1-10,21H,(H,23,24)/b14-10- INCHIAUX=QNUXHSJOVXHJJR-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113862 SCANS=11428 50.54493 2115.0 73.964813 3179.0 84.990631 166809.0 110.040863 10915.0 119.049782 8885.0 128.697739 2625.0 129.034286 3382.0 130.159653 2343.0 136.232254 3151.0 146.961411 13638.0 154.326996 2441.0 176.032898 76187.0 185.431366 2868.0 213.964493 2994.0 214.948639 11416.0 236.074844 2554.0 237.079742 138914.0 306.07486 1519028.0 349.993866 2586.0 350.064667 3831.0 350.20578 4109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113863 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-DIHYDROXYBENZOIC ACID CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113863 SCANS=11429 56.999489 18275.0 58.839451 22740.0 66.775032 17945.0 67.160957 18995.0 80.198639 20899.0 81.034447 42384.0 91.018883 40580.0 108.021851 176313.0 109.029587 17196270.0 153.01944 5257483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113864 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-DIHYDROXYBENZOIC ACID CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113864 SCANS=11430 51.940731 18427.0 52.1026 2968.0 55.98851 3502.0 64.265297 3443.0 65.039253 314006.0 67.935623 6471.0 72.937721 4634.0 81.034126 14577.0 83.049477 4688.0 83.930328 14746.0 85.945953 4028.0 89.765503 3501.0 93.033974 628052.0 102.948753 4932.0 104.26442 4043.0 109.028763 88432.0 111.044373 2108561.0 113.941841 3445.0 113.964058 6605.0 117.935402 8484.0 118.943466 17237.0 119.951347 8003.0 131.950851 15816.0 136.185715 4854.0 137.023285 340177.0 137.66803 3732.0 140.950989 13332.0 146.974762 3345.0 149.961197 25008.0 155.033737 411842.0 155.153442 3948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113865 PEPMASS=466.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-19-8-7-9-20(2)28(19)30-26(33)18-32-25-13-6-5-12-23(25)24(16-27(32)34)29(35)31-15-14-21-10-3-4-11-22(21)17-31/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,33) INCHIAUX=XUHLSWWHVWMZTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113865 SCANS=11431 56.849388 3152.0 61.857399 2790.0 66.73745 2981.0 92.365387 2992.0 92.371201 2757.0 95.421577 3111.0 98.518791 3127.0 104.27713 3419.0 105.069977 4874.0 117.070343 3178.0 130.064911 39492.0 132.08078 341559.0 146.096252 62264.0 158.059982 153811.0 160.075836 35274.0 186.054855 178469.0 186.070663 3534.0 199.048843 11785.0 271.120453 4759.0 273.137787 17796.0 289.133362 55729.0 305.128082 166879.0 317.12796 616524.0 345.122986 2655223.0 358.152802 22795.0 431.795227 3523.0 466.211761 148197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113866 PEPMASS=488.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-19-8-7-9-20(2)28(19)30-26(33)18-32-25-13-6-5-12-23(25)24(16-27(32)34)29(35)31-15-14-21-10-3-4-11-22(21)17-31/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,33) INCHIAUX=XUHLSWWHVWMZTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113866 SCANS=11432 51.895241 3206.0 53.3531 2925.0 58.50087 3278.0 74.397308 3117.0 104.27372 3422.0 104.282112 3374.0 110.818779 3122.0 152.016235 3331.0 292.854645 3112.0 293.121918 3136.0 357.120422 188570.0 465.030884 15971.0 484.902466 3813.0 488.194305 5970730.0 490.989532 4805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113867 PEPMASS=464.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-19-8-7-9-20(2)28(19)30-26(33)18-32-25-13-6-5-12-23(25)24(16-27(32)34)29(35)31-15-14-21-10-3-4-11-22(21)17-31/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,33) INCHIAUX=XUHLSWWHVWMZTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113867 SCANS=11433 59.728291 2745.0 68.295143 2823.0 70.714233 2348.0 82.399696 2731.0 92.377151 3262.0 93.294907 2744.0 118.653473 4401.0 128.050461 51829.0 130.057053 3342.0 130.06633 28785.0 142.066422 46523.0 144.045471 13465.0 156.045486 5792.0 157.053345 12369.0 158.024796 5524.0 158.061127 60030.0 168.045593 10216.0 172.040527 5184.0 174.056168 3037.0 176.03566 4624.0 184.040405 50291.0 186.056183 295330.0 189.259567 2921.0 191.946442 5173.0 271.122101 4125.0 273.141449 3860.0 275.11792 24941.0 287.120941 6544.0 289.135406 3814.0 299.120728 4915.0 301.096954 3809.0 303.114258 47767.0 315.11499 14129.0 317.129639 150073.0 319.108398 35654.0 343.108276 10944.0 464.19809 738545.0 481.012024 2893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113868 PEPMASS=510.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-19-8-7-9-20(2)28(19)30-26(33)18-32-25-13-6-5-12-23(25)24(16-27(32)34)29(35)31-15-14-21-10-3-4-11-22(21)17-31/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,33) INCHIAUX=XUHLSWWHVWMZTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113868 SCANS=11434 51.594872 2580.0 73.952049 3152.0 82.397003 3920.0 92.152313 2541.0 92.375488 4949.0 142.065872 2951.0 186.055435 23690.0 209.949295 7601.0 209.96907 3231.0 225.893768 2706.0 303.112244 2893.0 314.651825 2673.0 317.127045 4682.0 436.917206 2630.0 442.106689 3217.0 464.197937 88301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113869 PEPMASS=201.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(2-methylpropanoylamino)acetylamino]acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(O)=NCC(O)=NCC(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13) INCHIAUX=HZXKIWTUQWWSDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113869 SCANS=11435 57.26461 2653.0 58.029491 6409.0 64.578163 2956.0 70.029617 16471.0 73.979958 3867.0 74.024612 2388487.0 85.04071 6026.0 86.061096 86792.0 86.999062 3414.0 87.056374 2435803.0 88.987839 5178.0 98.061234 457367.0 99.9263 4217.0 100.076828 59259.0 110.970078 19227.0 113.03566 14921.0 124.064178 6443.0 126.056129 729382.0 131.046265 49701.0 139.08757 35693.0 143.08194 3944.0 157.098343 2485551.0 167.814468 2826.0 172.885605 12404.0 183.077194 14373.0 198.056122 3450.0 200.858658 5829.0 200.881531 6384.0 201.088303 2900704.0 215.762527 3127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113870 PEPMASS=225.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(2-methylpropanoylamino)acetylamino]acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(O)=NCC(O)=NCC(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13) INCHIAUX=HZXKIWTUQWWSDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113870 SCANS=11436 61.736889 2096.0 65.366966 2298.0 69.877403 2751.0 73.946068 2720.0 82.391853 2318.0 92.371262 2628.0 98.021431 154829.0 105.245293 2260.0 150.052582 12086.0 155.042831 3054.0 156.975372 16384.0 163.084656 4018.0 166.065323 3892.0 168.063126 53999.0 178.955994 2490.0 183.091461 14133.0 201.973846 27029.0 202.038132 5660.0 207.074509 15003.0 213.823807 2412.0 220.048843 5764.0 225.042969 138700.0 225.08461 2069865.0 227.022369 12413.0 227.041016 154652.0 228.999542 10458.0 229.020309 12338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113871 PEPMASS=203.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(2-methylpropanoylamino)acetylamino]acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(O)=NCC(O)=NCC(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13) INCHIAUX=HZXKIWTUQWWSDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113871 SCANS=11437 53.002762 4796.0 55.05489 9739.0 58.35556 2150.0 66.894829 2824.0 71.049591 250596.0 72.081253 1200868.0 73.949852 2847.0 76.039719 170419.0 80.030067 2379.0 84.96006 3607.0 86.352112 2783.0 87.05558 23358.0 88.039589 6314.0 100.075844 568662.0 115.050507 24081.0 116.034126 15372.0 118.08638 16113.0 128.070709 2618864.0 131.786423 2790.0 133.060852 210323.0 139.08667 11729.0 157.974014 12576.0 179.95549 10907.0 185.091919 47151.0 190.516296 2997.0 202.971268 11189.0 203.036804 22040.0 203.102661 21919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113872 PEPMASS=403.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(2-methylpropanoylamino)acetylamino]acetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(O)=NCC(O)=NCC(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13) INCHIAUX=HZXKIWTUQWWSDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113872 SCANS=11438 52.234039 2357.0 54.130909 2253.0 74.02446 12740.0 75.307419 2382.0 82.412514 2752.0 87.056473 8202.0 92.39122 2993.0 95.844116 2524.0 98.061043 2538.0 116.849182 2416.0 116.928886 3903.0 118.67392 3395.0 126.05558 2476.0 128.401535 2282.0 139.155991 2464.0 157.097672 13144.0 201.088364 117107.0 356.969055 4936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113873 PEPMASS=438.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccccc2Cl)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H24ClN3O3/c25-20-10-4-2-8-17(20)15-26-22(29)16-28-21-11-5-3-9-18(21)19(14-23(28)30)24(31)27-12-6-1-7-13-27/h2-5,8-11,14H,1,6-7,12-13,15-16H2,(H,26,29) INCHIAUX=IESHIHPXXZTGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113873 SCANS=11439 51.220291 2706.0 72.268951 2666.0 79.030838 2552.0 84.080841 6369.0 93.194817 2789.0 98.096382 36900.0 101.249268 3385.0 110.059631 3857.0 112.075577 22822.0 118.630997 2775.0 158.06044 6130.0 169.074127 3516.0 186.054886 37845.0 225.137665 20674.0 237.275436 3013.0 241.133484 23665.0 255.112335 3764.0 257.128418 94951.0 269.128113 860689.0 283.10733 28582.0 297.122986 2882964.0 300.211884 3036.0 302.050751 2958.0 310.155548 22640.0 438.155884 20419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113874 PEPMASS=460.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccccc2Cl)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H24ClN3O3/c25-20-10-4-2-8-17(20)15-26-22(29)16-28-21-11-5-3-9-18(21)19(14-23(28)30)24(31)27-12-6-1-7-13-27/h2-5,8-11,14H,1,6-7,12-13,15-16H2,(H,26,29) INCHIAUX=IESHIHPXXZTGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113874 SCANS=11440 62.155819 3591.0 64.796288 3255.0 66.738533 3481.0 74.723763 3593.0 76.485939 3234.0 82.393951 4466.0 87.907593 3306.0 100.075882 25325.0 104.273827 3522.0 114.054787 21451.0 125.015022 6730.0 146.537445 4036.0 158.059586 4121.0 174.087891 4077.0 186.054092 23040.0 210.33345 4656.0 227.116669 3796.0 243.111679 13798.0 259.107727 67057.0 271.107391 429696.0 297.123779 4191.0 299.102112 1406183.0 312.132751 15280.0 319.105835 6689.0 377.064331 49836.0 440.142487 3788.0 442.123993 4203.0 460.139374 11032539.0 462.731781 4020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113875 PEPMASS=482.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccccc2Cl)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H24ClN3O3/c25-20-10-4-2-8-17(20)15-26-22(29)16-28-21-11-5-3-9-18(21)19(14-23(28)30)24(31)27-12-6-1-7-13-27/h2-5,8-11,14H,1,6-7,12-13,15-16H2,(H,26,29) INCHIAUX=IESHIHPXXZTGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113875 SCANS=11441 55.859859 2144.0 62.816151 2650.0 91.681808 2404.0 105.304626 2482.0 112.986031 2540.0 136.213486 2666.0 146.348419 2364.0 176.938324 3244.0 209.927216 4090.0 259.774048 2717.0 436.144318 34055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113876 PEPMASS=488.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(Br)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15BrFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=VBTFCVBCINACBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113876 SCANS=11442 52.70052 2877.0 66.736649 3882.0 82.390442 3565.0 103.565361 2838.0 118.646561 4067.0 124.554543 3082.0 189.890045 3251.0 196.77536 3091.0 204.377991 3209.0 212.081802 71999.0 212.462479 3686.0 213.08876 24387.0 230.037689 58466.0 244.05336 518683.0 257.048553 120140.0 262.064606 34331.0 271.064178 1277328.0 282.081055 3252.0 299.059113 3889157.0 417.187561 3170.0 470.007019 3948.0 488.017517 988377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113877 PEPMASS=486.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(Br)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15BrFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=VBTFCVBCINACBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113877 SCANS=11443 57.975262 19953.0 59.44693 3079.0 65.014053 15372.0 65.9981 14393.0 78.918701 93766.0 81.280579 2687.0 87.978752 3041.0 92.025063 23631.0 148.014786 3038.0 155.061432 189215.0 169.568558 3618.0 179.992355 13776.0 182.072739 4213.0 195.939957 38517.0 197.059204 6902.0 198.067825 4282.0 199.125244 3697.0 204.869858 2964.0 205.503632 2929.0 209.010651 5823.0 209.031906 5638.0 225.078125 402314.0 226.93837 19773.0 228.060745 4814.0 231.923599 30501.0 236.070435 5804.0 239.91246 19208.0 240.06427 4296.0 240.089966 6102.0 241.073273 61006.0 241.927231 3381.0 255.03447 16562.0 255.907471 7068.0 256.042267 207878.0 257.05014 236796.0 259.918427 212107.0 264.065033 3602.0 269.049469 40508.0 271.065613 67128.0 297.044861 101161.0 332.94458 5416.0 392.01416 32304.0 406.03241 4842.0 412.021637 112496.0 440.060455 42224.0 465.997772 252052.0 486.00412 853805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113878 PEPMASS=510.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(Br)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15BrFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=VBTFCVBCINACBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113878 SCANS=11444 71.795059 3143.0 82.385094 3994.0 86.310623 3252.0 108.092033 3504.0 163.142136 3014.0 208.473465 15910.0 249.074966 29760.0 271.063538 13151.0 272.068024 7846.0 279.030212 64389.0 280.038391 96159.0 299.057953 12445.0 303.222687 5528.0 321.040955 15797.0 379.024506 3756.0 482.034576 19245.0 509.49118 153427.0 509.99942 5471054.0 510.487457 31958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113879 PEPMASS=289.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenyl 3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C16H16O5/c1-18-13-9-11(10-14(19-2)15(13)20-3)16(17)21-12-7-5-4-6-8-12/h4-10H,1-3H3 INCHIAUX=WJAOHEPEBANKEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113879 SCANS=11445 51.74781 2877.0 52.526299 2813.0 53.03928 2633.0 60.53952 3256.0 61.55484 2911.0 65.039062 17891.0 67.365303 2825.0 73.953583 3153.0 79.054512 18281.0 81.034088 4112.0 81.070282 7336.0 84.959648 3158.0 90.976883 94480.0 104.28965 4323.0 109.064697 14897.0 111.044617 3466.0 111.08149 4085.0 113.023453 4523.0 121.028473 2777498.0 122.036003 7111.0 124.051903 19334.0 128.046616 15525.0 139.075546 45098.0 141.018433 15609.0 152.04657 49648.0 156.041321 27475.0 180.041504 4409.0 185.081284 12453.0 194.361832 4592.0 195.065247 4479396.0 195.773651 4227.0 196.067841 4666.0 197.31897 3192.0 220.934219 80531.0 224.895065 3842.0 227.082611 4985.0 233.266373 2802.0 236.088516 3936.0 236.589859 4558.0 237.907928 4680.0 242.906296 11348.0 265.900818 11512.0 288.92038 3798.0 289.106903 718666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113880 PEPMASS=287.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenyl 3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C16H16O5/c1-18-13-9-11(10-14(19-2)15(13)20-3)16(17)21-12-7-5-4-6-8-12/h4-10H,1-3H3 INCHIAUX=WJAOHEPEBANKEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113880 SCANS=11446 50.55365 2324.0 63.457142 2141.0 66.761391 2054.0 70.17392 2422.0 78.871078 2104.0 82.416946 2474.0 99.599968 2451.0 102.188423 2221.0 105.463791 2219.0 108.577782 2039.0 112.971481 2342.0 118.673302 2360.0 120.384041 2022.0 170.986588 3307.0 184.052246 3222.0 208.404434 13150.0 216.988113 3220.0 220.983658 5548.0 242.986526 11237.0 243.066864 5273.0 248.467224 2149.0 257.045288 201222.0 266.98584 34248.0 271.060577 22014.0 272.068634 123903.0 286.97168 70445.0 287.092224 643324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113881 PEPMASS=641.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-({5-[(3-carboxypropanoyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(1-methylviny l)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl}oxycarbonyl)propanoi c acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)CCC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42) INCHIAUX=KVBSNHACBJJCBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113881 SCANS=11447 51.24094 3070.0 55.018372 48168.0 64.472931 3284.0 68.073624 3178.0 71.013527 52678.0 71.499229 3554.0 87.192833 3038.0 99.008774 3284602.0 118.677582 3771.0 166.243591 2891.0 541.389954 371661.0 641.406616 1060596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113882 PEPMASS=687.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-({5-[(3-carboxypropanoyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(1-methylviny l)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl}oxycarbonyl)propanoi c acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)CCC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42) INCHIAUX=KVBSNHACBJJCBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113882 SCANS=11448 64.06411 3137.0 71.013809 5097.0 81.864937 2845.0 82.415001 3337.0 92.395477 3893.0 99.008789 362103.0 104.306297 4043.0 118.676407 3743.0 136.235107 2696.0 163.157318 3348.0 303.261505 3683.0 497.070923 3291.0 541.390015 55910.0 641.406311 199091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113883 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vanillylmandelic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113883 SCANS=11449 62.374378 2598.0 77.814438 2486.0 82.41301 3210.0 104.302696 3890.0 119.367973 3096.0 121.029259 16637.0 136.016586 66697.0 136.605652 5996.0 137.024307 5750469.0 137.444565 5062.0 139.002701 2983.0 151.039795 75217.0 153.055634 108312.0 167.345795 2900.0 196.323868 2973.0 197.045486 3205830.0 197.771439 3636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113884 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillylmandelic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113884 SCANS=11450 65.03894 62702.0 66.517273 2441.0 69.566177 2787.0 70.942101 23152.0 71.614159 2400.0 73.753448 2726.0 77.038887 11722.0 84.959869 54878.0 88.952599 6009.0 92.535789 3115.0 93.033531 182173.0 97.064751 27661.0 102.970253 5777.0 104.963943 5183.0 105.033386 103724.0 106.979767 14484.0 110.036324 27407.0 111.04393 292852.0 111.968193 38941.0 118.672523 3256.0 121.028236 31623.0 125.05954 526724.0 129.978867 10726.0 134.97438 19251.0 138.029694 4055.0 139.038574 15110.0 139.075089 2768.0 139.962799 19246.0 146.981506 4773.0 149.023132 1644604.0 153.054382 923384.0 153.979584 2995.0 157.973557 17697.0 162.972794 11990.0 164.996521 2727.0 167.033249 19156.0 180.985229 27033.0 181.04921 1272415.0 183.319443 2534.0 190.048813 4001.0 198.995819 2588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113885 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vanillylmandelic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113885 SCANS=11451 67.80307 2020.0 73.970657 2621.0 109.069946 2070.0 121.788742 2495.0 130.157959 2595.0 137.023972 4528.0 184.519257 2342.0 197.045364 52402.0 247.556915 2570.0 280.998108 10140.0 327.003326 31593.0 348.985291 12293.0 449.791382 2243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113886 PEPMASS=494.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-c arboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCc3ccccc3)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C32H31NO4/c1-3-9-23-14-16-25(17-15-23)36-19-18-33-22(2)30(32(35)37-21-24-10-5-4-6-11-24)28-20-29(34)26-12-7-8-13-27(26)31(28)33/h4-8,10-17,20,34H,3,9,18-19,21H2,1-2H3 INCHIAUX=LHDWINJHLVHLPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113886 SCANS=11452 52.671429 4343.0 55.652931 4331.0 56.568432 3810.0 57.875801 3652.0 58.6922 3918.0 65.038979 18716.0 66.268349 4515.0 67.808952 3781.0 81.834267 4585.0 82.417923 4421.0 91.054413 1072080.0 92.057678 6189.0 92.400108 5025.0 104.311371 5021.0 105.070129 15566.0 107.049156 6460.0 121.064758 17647.0 133.064789 17171.0 146.355286 4012.0 149.096451 10324.0 162.10376 20208.0 163.112076 17748.0 175.111786 6955.0 180.083282 4293.0 181.088562 5786.0 182.097046 6747.0 195.104065 6254.0 196.078445 54556.0 196.112106 311409.0 197.083405 386073.0 198.090805 19691.0 208.07637 7651.0 208.178024 19379.0 209.082977 125177.0 210.091263 1934639.0 211.095627 34894.0 221.082504 5264.0 222.090851 89829.0 223.098938 594400.0 224.106766 800406.0 225.114853 19539.0 236.070969 36977.0 236.106705 15337.0 238.122879 26598.0 240.066223 23066.0 241.073349 106066.0 250.086304 92137.0 254.080872 457242.0 266.08194 7140.0 267.087891 54788.0 268.096741 66347.0 284.141479 5153.0 286.122742 9405.0 287.130005 242635.0 288.134796 13407.0 314.116882 7566.0 314.153412 155241.0 315.163788 6569.0 328.165436 7803.0 330.147064 6013.0 340.130981 14491.0 358.179932 134415.0 358.225616 7676.0 359.187225 2937226.0 372.195221 175569.0 384.161835 5076.0 385.165955 14855.0 386.175262 87400.0 398.173584 16857.0 402.173492 7350.0 403.177277 1359226.0 416.185944 59228.0 422.24353 6385.0 449.235382 5396.0 450.242371 7120374.0 476.221344 157965.0 494.231506 3537472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113887 PEPMASS=493.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-c arboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCc3ccccc3)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C32H31NO4/c1-3-9-23-14-16-25(17-15-23)36-19-18-33-22(2)30(32(35)37-21-24-10-5-4-6-11-24)28-20-29(34)26-12-7-8-13-27(26)31(28)33/h4-8,10-17,20,34H,3,9,18-19,21H2,1-2H3 INCHIAUX=LHDWINJHLVHLPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113887 SCANS=11453 83.198997 3268.0 83.749763 2708.0 91.048714 3608.0 91.054443 57775.0 92.398216 2939.0 103.970177 3573.0 104.307861 3098.0 131.02037 2741.0 133.065063 25926.0 147.881317 2661.0 149.096237 22037.0 161.096573 3157.0 173.095596 5302.0 175.111969 46023.0 182.096832 6549.0 184.075592 3261.0 196.076202 14505.0 196.113068 4267.0 198.091553 5868.0 207.0681 4511.0 208.076355 11021.0 209.083817 12894.0 210.091217 204877.0 220.932343 2819.0 221.084702 11200.0 222.091171 100182.0 223.099411 21675.0 224.106583 20852.0 225.111374 6735.0 252.584183 2972.0 266.080688 48304.0 267.089111 14481.0 268.093781 4804.0 285.815186 3016.0 288.922607 5460.0 313.337219 3375.0 330.148743 32139.0 344.127533 14738.0 346.686432 3452.0 358.179565 528139.0 384.159393 47659.0 392.969391 3179.0 402.16806 50737.0 437.792908 3293.0 449.230011 91467.0 493.224396 1577287.0 695.221924 3209.0 763.17688 3583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113888 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1378766 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C27H30O16/c28-6-16-20(34)22(36)24(38)26(42-16)10-1-8(2-13(32)19(10)33)14-5-12(31)18-11(30)3-9(4-15(18)41-14)40-27-25(39)23(37)21(35)17(7-29)43-27/h1-5,16-17,20-30,32-39H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=JQFRAIFJNILXER-AZURIGLZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113888 SCANS=11454 53.47073 3019.0 55.069981 3256.0 60.839069 3383.0 73.95784 3490.0 92.387604 3660.0 118.664307 3726.0 157.98172 3775.0 199.010742 3983.0 209.861603 6842.0 209.881317 5383.0 231.888229 3728.0 255.031448 5722.0 283.024872 27311.0 284.032684 226415.0 285.040436 2080946.0 327.052307 27199.0 446.08667 21938.0 447.093353 3031804.0 453.545929 4222.0 609.146606 2499948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113889 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1378766 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C27H30O16/c28-6-16-20(34)22(36)24(38)26(42-16)10-1-8(2-13(32)19(10)33)14-5-12(31)18-11(30)3-9(4-15(18)41-14)40-27-25(39)23(37)21(35)17(7-29)43-27/h1-5,16-17,20-30,32-39H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=JQFRAIFJNILXER-AZURIGLZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113889 SCANS=11455 51.556721 3192.0 56.430061 3343.0 58.67503 3520.0 63.9114 3938.0 69.033607 3885.0 73.956459 4305.0 81.763977 3667.0 82.399803 3260.0 128.126205 3578.0 136.213882 4050.0 161.803146 4411.0 164.749863 4847.0 168.123489 4040.0 185.40416 3831.0 287.054535 4005969.0 329.063416 5374.0 437.289612 3791.0 449.107086 3247577.0 611.159607 2463506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113890 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1378766 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C27H30O16/c28-6-16-20(34)22(36)24(38)26(42-16)10-1-8(2-13(32)19(10)33)14-5-12(31)18-11(30)3-9(4-15(18)41-14)40-27-25(39)23(37)21(35)17(7-29)43-27/h1-5,16-17,20-30,32-39H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=JQFRAIFJNILXER-AZURIGLZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113890 SCANS=11456 52.785999 2847.0 54.986801 2838.0 57.37661 2712.0 57.709019 2735.0 58.375229 2652.0 59.911949 2590.0 65.878922 2802.0 74.204567 2660.0 77.957062 3193.0 82.403648 3908.0 85.326134 2765.0 88.206459 3208.0 101.324188 3096.0 222.023499 3130.0 255.270309 2999.0 340.695984 3258.0 373.372742 3146.0 471.088196 35421.0 633.141724 1110772.0 647.329651 3545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113891 PEPMASS=645.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1378766 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C27H30O16/c28-6-16-20(34)22(36)24(38)26(42-16)10-1-8(2-13(32)19(10)33)14-5-12(31)18-11(30)3-9(4-15(18)41-14)40-27-25(39)23(37)21(35)17(7-29)43-27/h1-5,16-17,20-30,32-39H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=JQFRAIFJNILXER-AZURIGLZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113891 SCANS=11457 66.213921 3109.0 73.513252 2639.0 104.295868 2851.0 135.309891 3284.0 136.225479 2761.0 136.237854 2903.0 144.382385 2792.0 152.029419 3110.0 158.849121 3020.0 174.955765 6487.0 211.262619 4758.0 255.974594 3694.0 284.033264 3256.0 285.040314 110306.0 304.912811 3788.0 306.368073 3182.0 440.889465 3808.0 447.093567 157922.0 457.11026 2940.0 478.991333 4639.0 599.041199 4013.0 609.145935 258654.0 645.123901 6945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113892 PEPMASS=167.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxybenzaldehyde CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C=O)c1OC INCHI=InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-6H,1-2H3 INCHIAUX=JIVGSHFYXPRRSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113892 SCANS=11458 56.96524 20096.0 57.079479 3516.0 65.038887 5427.0 66.746513 3604.0 71.952103 32534.0 73.958809 3840.0 79.054573 27233.0 81.070107 48308.0 84.756813 4948.0 84.9599 8038875.0 85.164017 5950.0 91.054207 27866.0 93.033432 6858.0 94.041252 18958.0 95.049507 30921.0 96.056877 7305.0 102.970192 1228071.0 104.296822 3937.0 107.049133 44471.0 108.056923 72469.0 109.06469 117624.0 115.230049 3211.0 120.980743 293167.0 122.036102 15875.0 122.974182 3311.0 124.051811 490436.0 125.059448 16592.0 125.964546 30534.0 125.98613 636597.0 135.054764 3990.0 136.218719 3350.0 137.059616 1462752.0 138.991684 22349.0 139.075226 2526360.0 140.974442 4999.0 141.505585 3209.0 142.966873 12576.0 143.967682 28418.0 143.996689 582778.0 145.017075 7674.0 149.059052 5537.0 152.04657 119122.0 162.007111 46807.0 163.027527 19537.0 166.982239 4209.0 167.012451 82407.0 167.0289 17071.0 167.070068 744273.0 172.400177 3614.0 185.415237 3623.0 186.717728 3330.0 206.012054 3241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113893 PEPMASS=181.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-chlorophenyl)prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1cccc(Cl)c1 INCHI=InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+ INCHIAUX=FFKGOJWPSXRALK-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113893 SCANS=11459 58.53299 2100.0 66.219879 2392.0 66.756111 2038.0 68.995392 9579.0 86.986 16222.0 88.011421 1967.0 92.920097 2715.0 92.993523 34227.0 104.315392 2437.0 112.98555 231508.0 118.693069 2517.0 119.104279 2249.0 136.909576 9287.0 136.983521 221645.0 137.016159 57759.0 153.011566 9391.0 180.973358 62932.0 180.989395 76503.0 181.006409 148164.0 183.48616 2818.0 194.893188 2217.0 266.280945 2235.0 355.484131 2246.0 374.345154 2378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113894 PEPMASS=406.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C23H22FN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=KTARKVZSUAEWRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113894 SCANS=11460 59.113419 3736.0 67.41629 2835.0 76.71003 2825.0 77.20414 3164.0 110.041313 91310.0 118.662781 4390.0 128.050827 313580.0 131.038269 5562.0 142.066437 6225.0 142.804688 3002.0 144.045639 10215.0 144.232224 3476.0 146.061523 4607.0 156.046021 25243.0 157.053604 149353.0 157.982132 3639.0 158.024765 35135.0 172.040924 42922.0 174.056519 15310.0 176.035736 18325.0 184.040756 292322.0 185.048431 35043.0 202.051468 24596.0 209.109619 5304.0 225.140411 39298.0 226.124557 4683.0 227.119461 61370.0 237.103424 13713.0 239.120102 4080.0 241.135117 222883.0 243.113831 14949.0 255.11438 285804.0 269.129913 300196.0 271.109467 132794.0 287.141235 6543.0 295.109375 257290.0 406.158142 2668638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113895 PEPMASS=408.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C23H22FN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=KTARKVZSUAEWRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113895 SCANS=11461 54.742981 2531.0 63.449322 2553.0 75.824654 2555.0 79.728859 2224.0 82.394432 3388.0 84.080643 3075.0 93.151138 2119.0 98.096489 17146.0 109.763 2596.0 112.075943 6189.0 119.210159 2227.0 186.054825 14546.0 225.138931 4097.0 241.13266 4006.0 257.128052 37415.0 269.128143 285673.0 297.122986 881072.0 310.154663 4112.0 340.832642 2877.0 408.114166 11365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113896 PEPMASS=430.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C23H22FN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=KTARKVZSUAEWRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113896 SCANS=11462 63.300251 3119.0 64.754433 2550.0 82.400131 4150.0 104.283997 2901.0 127.67939 2913.0 166.475037 2692.0 174.120407 2875.0 274.071869 3892.0 311.235321 2730.0 347.079193 19478.0 430.153076 3821621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113897 PEPMASS=452.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C23H22FN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=KTARKVZSUAEWRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113897 SCANS=11463 97.280449 2519.0 104.299278 2521.0 128.051163 9856.0 133.580521 2322.0 140.200211 2665.0 147.073227 2360.0 157.05368 3999.0 184.040863 11016.0 215.356842 2786.0 222.691101 2621.0 225.720352 2670.0 241.135773 12089.0 255.114868 9704.0 269.129669 18864.0 271.110962 3101.0 295.109375 13101.0 406.157837 193225.0 452.164337 20825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113898 PEPMASS=387.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14, 19>.0<19,21>]docosane CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C12CCCCC1CC1C3CC4OC45CC(O)CCC5(C)C3CCC12C INCHI=InChI=1S/C25H38O3/c1-15(26)24-9-5-4-6-16(24)12-20-18-13-21-25(28-21)14-17(27)7-10-23(25,3)19(18)8-11-22(20,24)2/h16-21,27H,4-14H2,1-3H3 INCHIAUX=ZNSPUNVBZGKQFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113898 SCANS=11464 56.166111 2343.0 56.569351 2313.0 60.31686 2884.0 60.543388 2220.0 64.085007 2605.0 67.05481 4500.0 72.454353 3067.0 79.054466 3436.0 81.07029 14132.0 92.384529 3009.0 93.069969 13637.0 95.085487 11229.0 105.069656 14081.0 107.08551 11997.0 109.101173 14149.0 109.724487 2572.0 119.085487 10534.0 119.856689 2675.0 121.101044 11393.0 131.085403 4658.0 133.101044 19633.0 135.117096 37389.0 145.101059 16913.0 147.116821 49638.0 149.132599 32068.0 151.111786 39511.0 157.101089 12458.0 159.117035 58168.0 161.132675 42230.0 163.147888 4003.0 165.127457 10545.0 169.101379 3988.0 171.11702 11025.0 173.132309 51307.0 175.111786 15607.0 175.148117 36110.0 177.127579 20791.0 185.132126 16286.0 187.148224 22078.0 189.127319 12172.0 191.14296 29522.0 197.132034 4620.0 199.147873 34341.0 201.1633 21134.0 203.143372 13095.0 205.158264 4222.0 209.131592 3457.0 211.14827 6187.0 213.163834 21941.0 215.179718 11069.0 217.158478 13066.0 221.153854 5889.0 223.1492 5222.0 225.163467 10322.0 227.179291 13944.0 231.173935 5739.0 245.188721 3493.0 251.180679 4030.0 291.211914 4557.0 293.224762 3625.0 297.220032 3356.0 307.241882 20303.0 309.257324 46383.0 311.234283 10593.0 323.272797 5908.0 325.251923 24060.0 327.268555 11399.0 333.258453 61273.0 341.282837 9628.0 348.875092 3123.0 351.268311 223992.0 369.278748 542511.0 387.289459 869872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113899 PEPMASS=369.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14, 19>.0<19,21>]docosane CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C12CCCCC1CC1C3CC4OC45CC(O)CCC5(C)C3CCC12C INCHI=InChI=1S/C25H38O3/c1-15(26)24-9-5-4-6-16(24)12-20-18-13-21-25(28-21)14-17(27)7-10-23(25,3)19(18)8-11-22(20,24)2/h16-21,27H,4-14H2,1-3H3 INCHIAUX=ZNSPUNVBZGKQFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113899 SCANS=11465 55.054501 2570.0 67.05468 15661.0 67.381973 2656.0 69.069969 3397.0 76.981049 2768.0 79.05468 4672.0 81.070198 31183.0 83.049072 3099.0 83.085503 4047.0 85.065567 3383.0 90.825653 2631.0 91.054443 5502.0 92.377708 3006.0 93.070107 22635.0 95.085678 23757.0 104.286324 2882.0 105.070107 29900.0 107.085892 27519.0 109.100952 31309.0 117.069839 4488.0 119.085693 21547.0 121.101242 15513.0 123.116837 6515.0 125.095444 9855.0 129.069885 2608.0 131.085434 20684.0 131.171539 2953.0 133.101151 42132.0 135.117065 80439.0 137.096146 12367.0 139.111938 10728.0 143.085739 13697.0 145.101456 31160.0 147.116959 82955.0 149.095932 6472.0 149.132874 63149.0 151.111862 103965.0 153.127045 5380.0 153.574448 2892.0 155.085236 5313.0 157.101013 42546.0 159.116928 86906.0 161.132584 63051.0 162.253113 3551.0 163.112091 14631.0 163.148193 14277.0 165.127274 13377.0 169.100708 3524.0 171.117096 20184.0 173.132492 96030.0 175.112 24137.0 175.148178 71434.0 175.163742 4745.0 177.127487 27093.0 179.143173 4310.0 182.093933 2848.0 183.117249 22597.0 185.132492 49970.0 185.398026 3413.0 187.148315 44629.0 189.12764 30355.0 189.163849 13937.0 191.14299 42023.0 195.11734 5365.0 197.133011 21986.0 199.148453 57518.0 201.127899 10558.0 201.163803 32225.0 203.143158 31228.0 205.158524 6034.0 209.132309 13722.0 211.148987 20079.0 213.163589 32182.0 215.143311 4033.0 215.179932 15179.0 217.159576 27027.0 219.173996 6892.0 221.154449 20474.0 223.147522 29772.0 225.163681 21122.0 227.141205 5759.0 227.180054 34220.0 231.174774 12892.0 237.163727 11425.0 239.179199 5727.0 241.158112 11862.0 243.174347 4857.0 245.190613 16708.0 251.180222 11329.0 255.173889 4482.0 265.194763 6032.0 267.212128 12214.0 273.185272 2988.0 277.194244 4208.0 279.211487 6563.0 285.2229 3119.0 291.210907 12295.0 293.226624 16351.0 297.220001 10690.0 307.242188 42712.0 309.219635 6652.0 309.256958 74956.0 311.236603 15735.0 323.234314 3117.0 323.272766 16225.0 324.323853 4673.0 325.25351 39568.0 327.268036 25206.0 333.257538 105741.0 351.26828 475382.0 369.278748 1681465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113900 PEPMASS=438.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ac etamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O4/c1-31-20-9-8-15(12-18(20)24)25-21(28)14-27-19-7-3-2-6-16(19)17(13-22(27)29)23(30)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,25,28) INCHIAUX=PVGPPKLRMJFGPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113900 SCANS=11466 60.549519 2868.0 68.055023 2378.0 85.570488 2621.0 92.399117 3382.0 128.050644 100440.0 136.240265 2830.0 140.998703 41301.0 142.066406 4672.0 156.021835 12266.0 156.045181 6325.0 157.053207 54319.0 158.000839 3446.0 158.02478 11521.0 167.98584 254546.0 172.040283 13820.0 174.056076 4311.0 176.035141 4753.0 183.09343 5121.0 184.040253 94250.0 185.048111 4424.0 208.762314 9597.0 211.124008 14795.0 213.103287 36641.0 219.829819 2978.0 225.10437 3395.0 227.119202 40324.0 229.098572 4892.0 241.098267 112490.0 246.083679 3097.0 255.113953 124486.0 257.093384 68924.0 273.125 4940.0 281.092865 81134.0 423.098969 76961.0 438.122467 1144305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113901 PEPMASS=440.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ac etamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O4/c1-31-20-9-8-15(12-18(20)24)25-21(28)14-27-19-7-3-2-6-16(19)17(13-22(27)29)23(30)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,25,28) INCHIAUX=PVGPPKLRMJFGPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113901 SCANS=11467 53.456959 2309.0 55.446251 2502.0 55.519459 2454.0 68.883507 2740.0 75.751053 2635.0 79.458076 2350.0 81.142471 2421.0 84.080971 19042.0 98.05986 9526.0 118.658577 2561.0 139.578979 2514.0 158.061035 2467.0 169.076813 2596.0 186.055389 19179.0 210.998062 2623.0 211.122406 3543.0 213.065979 2492.0 240.1707 2744.0 243.11264 32711.0 255.112213 261347.0 283.107208 760174.0 296.140289 6203.0 324.207733 2718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113902 PEPMASS=462.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ac etamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O4/c1-31-20-9-8-15(12-18(20)24)25-21(28)14-27-19-7-3-2-6-16(19)17(13-22(27)29)23(30)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,25,28) INCHIAUX=PVGPPKLRMJFGPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113902 SCANS=11468 64.125473 2712.0 70.736687 2830.0 77.486031 2602.0 84.695473 3016.0 148.967957 2821.0 172.741455 2976.0 210.459473 3762.0 255.111191 4962.0 309.648224 3022.0 444.107117 12539.0 462.118225 3881169.0 480.125275 3628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113903 PEPMASS=484.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ac etamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O4/c1-31-20-9-8-15(12-18(20)24)25-21(28)14-27-19-7-3-2-6-16(19)17(13-22(27)29)23(30)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,25,28) INCHIAUX=PVGPPKLRMJFGPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113903 SCANS=11469 51.566799 2272.0 64.953018 2332.0 66.759018 2467.0 73.969368 2468.0 84.6959 2556.0 103.102837 2387.0 146.836487 2526.0 167.985458 11910.0 187.198975 2869.0 207.052002 2638.0 208.586182 10576.0 258.350769 2769.0 281.504761 2541.0 348.193451 2824.0 382.154663 2732.0 398.008881 2557.0 438.12204 69554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113904 PEPMASS=422.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2C)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)17-13-21(27)25(19-11-7-5-9-16(17)19)14-20(26)24-18-10-6-4-8-15(18)2/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=UMLFMMPXTFFHMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113904 SCANS=11470 59.592999 2651.0 64.461197 2640.0 82.398247 2891.0 104.286369 2335.0 106.066582 2766.0 107.886131 2437.0 118.655083 3450.0 128.050644 5045.0 130.066025 13678.0 132.04541 4598.0 144.044937 20862.0 158.047974 5365.0 158.061111 16118.0 160.039978 11005.0 169.458405 2432.0 175.61348 2359.0 176.072311 4662.0 199.124084 43378.0 201.102829 4721.0 213.10379 20503.0 215.117325 2951.0 229.097443 9515.0 235.147614 2351.0 243.11322 11443.0 245.093002 5636.0 275.104004 4559.0 291.113434 23214.0 376.166626 358748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113905 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2C)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)17-13-21(27)25(19-11-7-5-9-16(17)19)14-20(26)24-18-10-6-4-8-15(18)2/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=UMLFMMPXTFFHMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113905 SCANS=11471 59.013229 13109.0 62.2724 2971.0 82.3964 3442.0 82.401154 2907.0 92.050163 15407.0 94.597122 2721.0 100.076263 3350.0 104.287727 4429.0 106.066193 47492.0 115.054901 5045.0 116.050583 46547.0 118.655357 3466.0 128.050491 155282.0 130.066147 184911.0 132.045288 65081.0 142.065811 17515.0 143.061172 3872.0 144.045334 248919.0 144.081406 6616.0 154.905151 3622.0 156.06897 46320.0 157.076813 25980.0 157.7621 3679.0 158.048096 116250.0 158.061096 240835.0 159.979919 3155.0 160.040359 306077.0 172.0401 19069.0 174.05574 12266.0 176.071686 115835.0 183.092804 7394.0 184.040329 66478.0 197.108261 47903.0 199.124146 515126.0 200.109558 4659.0 201.103348 249963.0 202.050476 46279.0 213.103378 349778.0 215.119385 72719.0 225.102066 9467.0 227.083832 5231.0 228.090805 6158.0 229.098145 318003.0 231.113998 20481.0 243.113861 188716.0 243.142197 6886.0 245.093079 235353.0 257.912994 10888.0 269.093079 103777.0 275.103882 248130.0 287.103546 14330.0 291.114044 927689.0 319.84613 3354.0 335.104156 4308.0 376.166809 2477110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113906 PEPMASS=400.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2C)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)17-13-21(27)25(19-11-7-5-9-16(17)19)14-20(26)24-18-10-6-4-8-15(18)2/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=UMLFMMPXTFFHMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113906 SCANS=11472 65.411034 2433.0 92.674133 3118.0 119.126572 2352.0 382.151947 4090.0 390.085083 2865.0 400.162567 2361878.0 404.737488 2945.0 418.175079 4102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113907 PEPMASS=378.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2C)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)17-13-21(27)25(19-11-7-5-9-16(17)19)14-20(26)24-18-10-6-4-8-15(18)2/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=UMLFMMPXTFFHMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113907 SCANS=11473 51.483341 2644.0 84.274857 2474.0 109.172089 2629.0 127.190903 2812.0 130.065109 32405.0 144.044678 2545.0 146.060242 31518.0 158.060043 49584.0 178.591644 2700.0 184.769211 2800.0 186.055161 3458.0 201.06575 4309.0 203.012741 2614.0 215.117844 5810.0 221.391815 2604.0 231.112625 63621.0 243.112656 320076.0 244.613403 2410.0 271.107391 1115857.0 284.139404 13520.0 378.106842 3868.0 378.154968 25058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113908 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22?,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-XLDSUCGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113908 SCANS=11474 68.665787 2781.0 104.280693 3824.0 118.2155 2957.0 118.651199 2829.0 153.524933 2851.0 165.189041 3240.0 169.303802 2980.0 174.569 3081.0 185.391068 2918.0 352.295319 2873.0 360.557678 3354.0 475.043518 2978.0 487.343414 3807908.0 655.478394 3177.0 655.804138 3145.0 771.713928 3783.0 826.222046 3146.0 903.603394 2903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113909 PEPMASS=511.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22?,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-XLDSUCGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113909 SCANS=11475 72.141083 2801.0 79.52343 2770.0 79.974892 2855.0 82.750473 2882.0 98.540031 3009.0 125.290703 3029.0 133.487335 3302.0 148.670807 3103.0 196.559692 3035.0 210.984711 4417.0 238.344528 3394.0 467.349976 6748.0 510.903076 19861.0 511.338928 2752085.0 529.348022 16077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113910 PEPMASS=533.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22?,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-XLDSUCGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113910 SCANS=11476 51.524609 2463.0 53.634251 2278.0 53.999729 2565.0 59.73135 2774.0 59.967529 2463.0 60.589989 2722.0 70.550682 2400.0 70.821457 2557.0 76.400352 2423.0 79.006279 2482.0 92.375954 3035.0 104.286041 2654.0 112.681618 2968.0 132.255463 3346.0 465.881042 2749.0 487.343292 520087.0 491.829285 3333.0 533.346008 3951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113911 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22?,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-XLDSUCGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113911 SCANS=11477 52.05418 2377.0 53.447609 3009.0 63.333389 3022.0 72.491707 2446.0 81.069939 13359.0 92.370132 3346.0 93.069763 10239.0 95.085571 30930.0 95.100212 2679.0 105.069473 11040.0 106.55603 2490.0 107.085548 27308.0 109.101151 20014.0 115.605324 2623.0 118.647346 2808.0 119.085693 25323.0 121.100868 15867.0 123.116547 3714.0 125.096123 14506.0 131.08551 13066.0 132.043304 2555.0 133.100998 22244.0 135.115891 12450.0 145.100891 19518.0 147.116348 9982.0 149.13269 4249.0 153.090866 2568.0 159.116638 25588.0 161.131821 17959.0 163.147522 10235.0 171.116379 3972.0 173.131851 29162.0 175.148132 26616.0 177.162918 16429.0 185.132828 4104.0 187.148193 44629.0 189.16333 29307.0 191.141998 12600.0 191.178665 16634.0 193.157181 3323.0 199.148041 13206.0 201.163666 48717.0 203.1436 5486.0 203.179245 28681.0 205.158554 55362.0 205.19371 4071.0 213.163788 13917.0 215.17865 13304.0 217.157944 3758.0 217.196655 2835.0 219.173889 40583.0 221.152832 5953.0 227.179718 2935.0 228.534698 3201.0 229.194534 3577.0 233.189224 3067.0 235.168915 10879.0 237.185669 3592.0 247.168304 39049.0 249.18425 5674.0 261.183807 17066.0 275.201843 5277.0 327.23111 13657.0 329.246552 4131.0 389.319183 18375.0 407.330261 66164.0 423.325043 18462.0 425.340393 36993.0 435.325531 67731.0 441.33493 3205.0 453.336182 110670.0 471.346008 260230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113912 PEPMASS=975.693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22?,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-XLDSUCGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113912 SCANS=11478 68.299072 3691.0 73.28595 4005.0 82.391991 4328.0 104.276619 6087.0 148.059448 5889.0 211.085281 6359.0 487.343353 2766274.0 488.346924 16391.0 975.694458 362757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113913 PEPMASS=325.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-1-[2-(4-methylphenoxy)ethyl]-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2cc(Br)c(O)nc2=O)cc1 INCHI=InChI=1S/C13H13BrN2O3/c1-9-2-4-10(5-3-9)19-7-6-16-8-11(14)12(17)15-13(16)18/h2-5,8H,6-7H2,1H3,(H,15,17,18) INCHIAUX=KJXSGARQJQEYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113913 SCANS=11479 50.088871 2710.0 62.065552 2527.0 64.705383 2681.0 65.038857 3618.0 66.759613 2982.0 67.041924 2937.0 79.054222 5739.0 91.054153 21847.0 92.400436 2551.0 104.31147 2918.0 105.069794 13609.0 107.04882 3841.0 107.085419 63750.0 108.056557 3948.0 109.064682 3111.0 115.054024 6246.0 116.980522 2805.0 117.069687 14723.0 119.059998 3062.0 123.985451 2824.0 135.080032 84470.0 139.050064 24656.0 145.959763 11103.0 173.954636 297532.0 189.936707 5616.0 190.944687 40825.0 190.961243 3500.0 216.960403 2727797.0 282.01239 4441.0 325.017365 886433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113914 PEPMASS=323.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-bromo-1-[2-(4-methylphenoxy)ethyl]-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2cc(Br)c(O)nc2=O)cc1 INCHI=InChI=1S/C13H13BrN2O3/c1-9-2-4-10(5-3-9)19-7-6-16-8-11(14)12(17)15-13(16)18/h2-5,8H,6-7H2,1H3,(H,15,17,18) INCHIAUX=KJXSGARQJQEYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113914 SCANS=11480 57.118649 2058.0 76.889412 2336.0 77.993134 2256.0 79.293617 2126.0 92.996063 3141.0 104.321823 3106.0 107.050217 246380.0 174.955872 3575.0 192.989075 37503.0 214.946503 24343.0 258.981171 18958.0 274.210999 2255.0 282.98056 10333.0 302.986298 4462.0 323.005463 25253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113915 PEPMASS=393.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=LZSKSTYJGTWFCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113915 SCANS=11481 73.946823 2894.0 76.915298 2787.0 92.374283 3121.0 105.057983 3488.0 133.052155 15680.0 136.201859 3015.0 149.045975 2804.0 150.054245 4291.0 151.061813 15862.0 175.245178 3395.0 181.01767 138709.0 195.033386 688767.0 213.043945 6196.0 219.803787 2881.0 223.028229 2717119.0 236.059479 4175.0 258.865692 2833.0 274.86911 3263.0 375.98468 13288.0 377.146851 3421.0 393.519257 11861.0 393.995636 403062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113916 PEPMASS=391.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=LZSKSTYJGTWFCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113916 SCANS=11482 57.97509 13022.0 73.912247 3583.0 78.918518 54024.0 79.029701 4229.0 84.039597 3123.0 106.642403 2675.0 128.47081 2732.0 137.005249 2998.0 138.012848 3362.0 149.046524 281657.0 152.028412 43166.0 162.001724 44026.0 164.057297 13867.0 165.040497 22989.0 179.00238 6753.0 180.010834 522004.0 181.018661 595896.0 193.018768 59156.0 194.956512 6266.0 195.034256 289322.0 208.947876 36069.0 210.075882 3855.0 213.933334 17635.0 221.013672 158897.0 241.927826 275705.0 254.326202 2829.0 274.99469 2938.0 317.999481 318034.0 320.983185 3228.0 333.978943 3173.0 348.974823 19877.0 372.006744 2975.0 391.9823 1531515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113917 PEPMASS=415.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=LZSKSTYJGTWFCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113917 SCANS=11483 65.205948 2530.0 107.855553 2810.0 157.968826 3275.0 173.043076 2899.0 195.0336 4320.0 198.331863 3013.0 204.007843 43360.0 214.589996 3392.0 223.027115 3532.0 245.009689 6554.0 409.055359 3030.0 415.469879 70510.0 415.977814 3422327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113918 PEPMASS=450.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]aceta mide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1OC INCHI=InChI=1S/C24H25N3O6/c1-31-20-8-7-16(13-21(20)32-2)25-22(28)15-27-19-6-4-3-5-17(19)18(14-23(27)29)24(30)26-9-11-33-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,28) INCHIAUX=WLLZCSGOEJWZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113918 SCANS=11484 57.91674 2717.0 58.06039 2705.0 58.24802 2626.0 59.015469 2749.0 86.055527 3753.0 86.061127 99754.0 118.69352 3037.0 122.02478 4315.0 128.050629 89719.0 130.065948 16564.0 136.25293 3700.0 137.048157 22582.0 142.066376 3239.0 143.650986 2539.0 144.04567 10835.0 149.01181 26595.0 156.045013 26143.0 156.081192 2859.0 157.053314 69906.0 158.025116 19256.0 158.061249 54030.0 164.03537 90456.0 172.040634 37810.0 174.040909 3047.0 174.055786 25634.0 176.035309 16675.0 184.040436 247063.0 185.048874 20950.0 202.051254 47584.0 228.101807 3281.0 229.097977 58895.0 243.114136 37270.0 245.093414 12104.0 257.093414 148545.0 271.109039 323330.0 273.088135 91399.0 297.088104 136619.0 313.259735 3138.0 389.460968 2727.0 420.119598 5429.0 435.14389 35279.0 450.167328 1437609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113919 PEPMASS=496.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]aceta mide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1OC INCHI=InChI=1S/C24H25N3O6/c1-31-20-8-7-16(13-21(20)32-2)25-22(28)15-27-19-6-4-3-5-17(19)18(14-23(27)29)24(30)26-9-11-33-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,28) INCHIAUX=WLLZCSGOEJWZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113919 SCANS=11485 66.768349 2464.0 86.061256 17734.0 92.413803 4533.0 128.050735 12642.0 137.047684 2588.0 157.053528 4877.0 158.060898 10146.0 164.035706 11431.0 172.041077 3699.0 184.040344 34994.0 199.96225 3015.0 202.051224 4811.0 211.495636 4382.0 229.098557 4151.0 243.112991 5812.0 257.093445 19621.0 271.108673 36781.0 273.090179 4345.0 291.884918 4672.0 297.08725 20692.0 298.87262 2986.0 359.869751 3787.0 427.859619 5628.0 450.167297 406505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113920 PEPMASS=474.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]aceta mide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1OC INCHI=InChI=1S/C24H25N3O6/c1-31-20-8-7-16(13-21(20)32-2)25-22(28)15-27-19-6-4-3-5-17(19)18(14-23(27)29)24(30)26-9-11-33-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,28) INCHIAUX=WLLZCSGOEJWZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113920 SCANS=11486 118.68866 3424.0 144.321762 3020.0 150.903687 3218.0 158.014465 4897.0 161.315826 3411.0 271.107788 3566.0 281.722382 3594.0 434.168091 4165.0 454.276276 3605.0 456.149902 14790.0 474.162994 4583081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113921 PEPMASS=452.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]aceta mide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1OC INCHI=InChI=1S/C24H25N3O6/c1-31-20-8-7-16(13-21(20)32-2)25-22(28)15-27-19-6-4-3-5-17(19)18(14-23(27)29)24(30)26-9-11-33-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,28) INCHIAUX=WLLZCSGOEJWZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113921 SCANS=11487 60.553638 2560.0 63.56205 2588.0 100.075508 17937.0 104.313957 2913.0 114.054733 10862.0 138.054871 12616.0 152.616516 2485.0 153.078278 71950.0 154.081741 31122.0 186.053619 19472.0 210.315048 3185.0 259.106659 49456.0 271.107178 323190.0 272.11087 11908.0 299.101929 949256.0 300.104095 31344.0 312.132385 4165.0 452.177795 3407.0 463.253082 3150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113922 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1454040 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6+/t14-,16-,18+,19-,21-/m1/s1 INCHIAUX=SYRURBPRFQUYQS-DDTAXGBBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113922 SCANS=11488 77.205788 3043.0 123.00885 5767.0 133.02948 12210.0 135.04509 27863.0 137.233627 3096.0 143.317719 2733.0 149.02446 4586.0 151.003448 4241.0 174.956482 34076.0 176.01178 3647.0 187.576752 3430.0 209.396759 10017.0 242.943222 30121.0 256.038605 4068.0 257.044983 14081.0 284.032715 71596.0 285.040771 2990183.0 310.930725 16510.0 327.051147 4924.0 378.919128 3783.0 411.110474 2842.0 447.093719 1631950.0 465.103821 27298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113923 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1454040 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6+/t14-,16-,18+,19-,21-/m1/s1 INCHIAUX=SYRURBPRFQUYQS-DDTAXGBBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113923 SCANS=11489 55.24041 3266.0 66.745796 3269.0 70.89106 3912.0 72.631126 3497.0 82.412018 3893.0 85.028397 4870.0 97.028603 3810.0 97.9804 3411.0 102.910606 2911.0 105.033333 4711.0 123.007607 3307.0 125.023193 7158.0 149.02301 3530.0 151.003387 3299.0 153.018204 189047.0 161.023224 121765.0 161.982697 3330.0 185.059952 17248.0 203.070236 4355.0 213.054214 27572.0 217.049057 5385.0 220.65152 3755.0 225.055969 3593.0 231.065033 83746.0 241.04924 72766.0 259.059784 37421.0 269.043732 42188.0 270.052155 3387.0 287.054779 5181091.0 393.011871 3576.0 449.047058 9693.0 449.10733 277147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113924 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1454040 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6+/t14-,16-,18+,19-,21-/m1/s1 INCHIAUX=SYRURBPRFQUYQS-DDTAXGBBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113924 SCANS=11490 76.581261 3439.0 77.918854 3661.0 87.977539 3863.0 92.758362 3599.0 103.759407 4021.0 135.044434 4549.0 184.698364 3548.0 208.115677 25016.0 284.033264 16378.0 285.040466 581647.0 397.485168 4286.0 447.093658 765655.0 465.101532 8209.0 577.987793 4525.0 702.470764 4707.0 895.194519 83168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113925 PEPMASS=172.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminobenzenesulfonic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113925 SCANS=11491 53.053921 17857.0 66.736656 28396.0 73.947433 28046.0 79.957077 986402.0 82.393127 22749.0 91.022133 23762.0 104.27433 19691.0 108.045509 251574.0 136.197388 22843.0 145.215546 19473.0 146.595184 18439.0 149.954147 17234.0 172.007553 19824618.0 194.537628 30608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113926 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Amino-5-hydroxybenzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)cc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) INCHIAUX=QPEJHSFTZVMSJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113926 SCANS=11492 55.935009 29408.0 65.03933 171323.0 68.943497 20523.0 80.050163 57583.0 81.034111 24921.0 82.065666 96330.0 92.049957 417301.0 93.034126 246842.0 95.101936 17160.0 104.256607 19062.0 108.044533 114633.0 109.052544 23261.0 110.060349 1403048.0 111.044167 234446.0 126.055351 115132.0 130.453476 15354.0 135.945602 100731.0 136.039307 1013995.0 137.0233 30438.0 154.049866 13626283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113927 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Amino-5-hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)cc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) INCHIAUX=QPEJHSFTZVMSJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113927 SCANS=11493 56.895229 1839.0 60.896511 1911.0 73.944733 3120.0 92.364532 2428.0 94.029602 4504.0 103.920227 3989.0 104.273018 2138.0 108.04557 426241.0 152.035263 150609.0 152.055801 2636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113928 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3695-24-7 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)C(=O)O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=PXMUSCHKJYFZFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113928 SCANS=11494 55.342041 2719.0 56.085831 2358.0 56.96505 19511.0 64.823799 2383.0 69.943047 2573.0 72.044678 3054.0 74.096802 108424.0 74.976044 3931.0 82.646988 3234.0 90.784851 2677.0 92.355324 3042.0 93.036987 4672.0 98.060318 19717.0 100.075706 34341.0 106.991852 11097.0 123.115883 2716.0 125.002098 20958.0 127.006447 32293.0 130.873367 3175.0 136.006958 36976.0 145.017166 22929.0 147.044388 6648.0 148.172577 2578.0 149.52243 3146.0 154.017563 626327.0 155.021179 17198.0 158.002747 23370.0 158.528473 16578.0 159.00679 11353.0 162.067474 28992.0 163.039566 5220.0 163.074875 3896.0 163.520386 20737.0 165.53656 4528.0 167.533615 13433.0 168.034698 3389.0 170.013153 3397.0 171.032272 20504.0 172.028152 1116542.0 172.525848 93411.0 173.031647 38284.0 174.032486 4108.0 174.541595 17024.0 175.0392 3987.0 175.984879 3517.0 176.014175 11368.0 176.04776 11719.0 177.03389 14426.0 177.05426 5610.0 178.062073 24561.0 178.543564 36129.0 179.044983 4045.0 180.037445 90803.0 180.511719 11552.0 180.539047 4065.0 181.530899 77410.0 182.033218 6249.0 184.033997 14154.0 187.549103 194261.0 188.049973 21940.0 189.040741 53740.0 189.545898 5988.0 190.038971 220531.0 190.062485 192082.0 191.033051 35786.0 191.067947 24176.0 191.545654 20975.0 193.039688 11653.0 193.085876 143457.0 194.089417 4714.0 195.043945 83955.0 196.55455 887052.0 197.05603 104965.0 199.057037 41650.0 199.149872 3803.0 199.181503 65494.0 199.558624 4341.0 200.550705 6108.0 205.559647 135895.0 206.057877 90280.0 207.062607 3527.0 208.062485 107527.0 208.564545 15601.0 213.05481 13305.0 217.068466 10409.0 219.571274 6135.0 221.080856 1487676.0 222.08429 101837.0 222.10936 3326.0 246.992706 3070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113929 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3695-24-7 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)C(=O)O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=PXMUSCHKJYFZFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113929 SCANS=11495 67.080017 2366.0 72.804573 3490.0 81.034309 5332.0 89.160233 2597.0 93.034576 6296.0 108.021896 6846.0 109.02951 15674.0 121.029327 4919.0 124.016769 11989.0 125.024658 4959.0 135.009155 3605.0 135.045166 3578.0 136.016678 360297.0 137.024536 2392176.0 138.032394 11922.0 151.040237 2286811.0 152.010773 22396.0 153.055847 565725.0 197.045792 950483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113930 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3695-24-7 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)C(=O)O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=PXMUSCHKJYFZFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113930 SCANS=11496 65.039017 132875.0 67.614067 2611.0 68.854782 2375.0 70.942207 6393.0 73.959869 3010.0 79.054398 3919.0 80.214119 2414.0 84.959953 10056.0 85.02877 15741.0 87.962967 3958.0 88.367867 2336.0 88.952499 3954.0 93.033623 370214.0 95.049187 3429.0 97.064903 16093.0 106.979622 4753.0 107.04924 4023.0 110.036278 50363.0 111.044037 577509.0 111.968239 14822.0 121.028381 567703.0 125.059677 1029753.0 129.979172 3178.0 134.059418 3632.0 134.974686 13299.0 139.03891 40817.0 139.962967 10849.0 149.023285 1508538.0 150.030579 3155.0 151.040314 2865.0 153.05452 861617.0 153.582275 2490.0 157.973785 11733.0 163.037277 2685.0 164.996384 3554.0 181.049393 1441078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113931 PEPMASS=221.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3695-24-7 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)C(=O)O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=PXMUSCHKJYFZFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113931 SCANS=11497 66.746407 2285.0 73.047081 14358.0 74.777184 1972.0 78.329201 2401.0 86.460243 2448.0 90.976898 3775.0 91.057716 15096.0 92.383461 2475.0 109.207916 1971.0 129.272568 1949.0 175.036682 46601.0 203.031387 80889.0 212.983261 2862.0 221.083008 12864.0 221.114655 2000.0 221.551392 2313.0 239.094971 66436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113932 PEPMASS=437.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[2-hydroxy-5-(naphthyldiazenyl)phenyl]-1-azavinyl}-2H-benzo[3,4-d]1, 3-dioxolan-5-ylcarboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1cc(N=Nc2cccc3ccccc23)ccc1O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C25H18N4O4/c30-22-10-9-19(27-28-21-7-3-5-16-4-1-2-6-20(16)21)12-18(22)14-26-29-25(31)17-8-11-23-24(13-17)33-15-32-23/h1-14,30H,15H2,(H,29,31)/b26-14+,28-27+ INCHIAUX=UGQHQCGBYGSANT-CULPDNDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113932 SCANS=11498 54.473751 2218.0 71.655083 2529.0 92.441269 2841.0 93.436096 2366.0 93.469711 2727.0 93.518623 2212.0 122.632874 2495.0 164.035583 47762.0 164.81897 3028.0 164.927444 5897.0 260.0961 16005.0 271.09848 31089.0 272.083282 42709.0 274.099182 12286.0 292.085602 17794.0 300.904968 3218.0 416.973969 3744.0 436.971252 67085.0 437.125916 520150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113933 PEPMASS=439.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[2-hydroxy-5-(naphthyldiazenyl)phenyl]-1-azavinyl}-2H-benzo[3,4-d]1, 3-dioxolan-5-ylcarboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1cc(N=Nc2cccc3ccccc23)ccc1O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C25H18N4O4/c30-22-10-9-19(27-28-21-7-3-5-16-4-1-2-6-20(16)21)12-18(22)14-26-29-25(31)17-8-11-23-24(13-17)33-15-32-23/h1-14,30H,15H2,(H,29,31)/b26-14+,28-27+ INCHIAUX=UGQHQCGBYGSANT-CULPDNDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113933 SCANS=11499 65.038979 14502.0 68.997124 3653.0 78.148827 2634.0 81.139923 2916.0 81.628899 3157.0 83.42305 2725.0 85.655403 2788.0 92.374977 3018.0 93.623596 2996.0 95.01297 6249.0 103.054176 104180.0 108.140709 2818.0 114.584129 3678.0 118.028526 4349.0 136.935806 3365.0 142.065475 12702.0 143.073532 3869.0 144.080414 6001.0 145.051926 8497.0 145.064819 40267.0 146.03479 19194.0 148.039413 3152.0 149.023239 2030653.0 151.02623 3499.0 155.060272 73769.0 157.075867 6797.0 161.03476 10474.0 163.049911 5146.0 165.04216 26569.0 179.04509 19613.0 191.084946 4071.0 233.070831 48722.0 247.085938 6999.0 256.059204 3527.0 259.086639 5084.0 273.113159 128235.0 274.09671 37287.0 275.107269 3149.0 283.072723 4285.0 297.073639 27020.0 317.103088 6286.0 347.829834 3137.0 410.126282 5360.0 412.813202 3018.0 421.128784 206873.0 439.139282 2432561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113934 PEPMASS=461.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[2-hydroxy-5-(naphthyldiazenyl)phenyl]-1-azavinyl}-2H-benzo[3,4-d]1, 3-dioxolan-5-ylcarboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1cc(N=Nc2cccc3ccccc23)ccc1O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C25H18N4O4/c30-22-10-9-19(27-28-21-7-3-5-16-4-1-2-6-20(16)21)12-18(22)14-26-29-25(31)17-8-11-23-24(13-17)33-15-32-23/h1-14,30H,15H2,(H,29,31)/b26-14+,28-27+ INCHIAUX=UGQHQCGBYGSANT-CULPDNDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113934 SCANS=11500 60.084339 2398.0 66.160042 2316.0 80.783363 2353.0 81.264954 2399.0 87.782463 2463.0 92.380699 2711.0 104.286346 2671.0 136.211456 3001.0 145.972336 2344.0 150.493927 3005.0 159.0177 2627.0 284.066071 2792.0 306.060883 5091.0 319.057404 10382.0 323.049713 3482.0 347.327515 2472.0 461.120911 873688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113935 PEPMASS=458.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqu inolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C24H25N3O5/c1-3-26(4-2)24(30)18-14-23(29)27(19-8-6-5-7-17(18)19)15-22(28)25-16-9-10-20-21(13-16)32-12-11-31-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,28) INCHIAUX=NKJLSSFMOVZLIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113935 SCANS=11501 50.634701 2549.0 57.08585 3106.0 67.349777 3159.0 70.08725 3070.0 81.197952 2940.0 84.884621 3158.0 98.309952 2944.0 100.448387 3256.0 104.282707 3814.0 115.540176 2659.0 123.724136 2811.0 136.20285 3285.0 137.469421 3170.0 169.223068 2767.0 212.480087 3098.0 307.105072 4413.0 342.819946 3199.0 440.15976 16543.0 455.63974 3488.0 458.168304 3442493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113936 PEPMASS=436.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqu inolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C24H25N3O5/c1-3-26(4-2)24(30)18-14-23(29)27(19-8-6-5-7-17(18)19)15-22(28)25-16-9-10-20-21(13-16)32-12-11-31-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,28) INCHIAUX=NKJLSSFMOVZLIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113936 SCANS=11502 50.498531 2820.0 66.742264 2672.0 70.065521 5912.0 73.953751 3157.0 85.336906 2907.0 86.096512 10328.0 97.070648 3054.0 97.076233 55528.0 98.083214 3382.0 100.075508 15816.0 104.285042 2994.0 111.908401 2669.0 139.859451 2684.0 151.06308 26002.0 152.06665 5290.0 157.969498 2789.0 184.100037 12272.0 186.054718 3794.0 210.073746 5691.0 213.137955 4635.0 216.089249 5483.0 229.135178 2728.0 234.830719 2831.0 245.128418 66184.0 245.154694 4081.0 257.128296 372927.0 258.132172 3560.0 285.12326 1167586.0 286.126099 12897.0 298.155853 5702.0 301.154572 56697.0 332.833954 2712.0 359.882263 2977.0 426.850739 3096.0 436.222961 169448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113937 PEPMASS=434.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqu inolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C24H25N3O5/c1-3-26(4-2)24(30)18-14-23(29)27(19-8-6-5-7-17(18)19)15-22(28)25-16-9-10-20-21(13-16)32-12-11-31-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,28) INCHIAUX=NKJLSSFMOVZLIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113937 SCANS=11503 50.632301 2300.0 53.757389 2655.0 72.877571 2424.0 82.406898 3599.0 87.22303 2560.0 103.920433 2707.0 104.295486 3162.0 118.664383 2562.0 122.024712 4888.0 128.050552 78525.0 142.066162 4607.0 150.055618 2878.0 156.0457 12187.0 157.053635 42142.0 158.025101 14576.0 172.040665 10825.0 174.956787 5859.0 176.035431 6272.0 184.040588 105687.0 184.059021 4601.0 185.047867 3724.0 215.11972 14944.0 229.134781 35617.0 231.114349 5372.0 232.551971 2542.0 243.1138 79263.0 257.129639 93984.0 259.109436 52693.0 283.108978 58170.0 283.140625 3665.0 297.901184 13526.0 365.888 4183.0 415.634491 3217.0 434.173553 449027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113938 PEPMASS=480.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqu inolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C24H25N3O5/c1-3-26(4-2)24(30)18-14-23(29)27(19-8-6-5-7-17(18)19)15-22(28)25-16-9-10-20-21(13-16)32-12-11-31-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,28) INCHIAUX=NKJLSSFMOVZLIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113938 SCANS=11504 57.317131 2540.0 92.392929 2939.0 211.194382 3351.0 217.981766 2863.0 268.27417 2503.0 434.173279 45181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113939 PEPMASS=486.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=HTVPFVSNIFRBPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113939 SCANS=11505 66.74469 2885.0 70.264343 2392.0 74.902939 2398.0 78.91848 3187.0 79.108368 2410.0 82.403069 2874.0 88.860077 2799.0 104.286888 2955.0 128.051254 4891.0 130.065643 15874.0 144.045425 18810.0 145.239212 2694.0 146.960953 2718.0 158.047806 4711.0 158.060883 21146.0 160.039871 5357.0 169.960709 16031.0 176.070877 11647.0 184.040558 14495.0 197.108429 3089.0 199.123627 47493.0 201.103439 6297.0 202.050095 9429.0 213.102798 36730.0 215.118729 4247.0 229.098267 26438.0 232.053467 2701.0 243.113235 4321.0 245.093018 2890.0 269.093964 14687.0 275.103088 5879.0 355.009705 33874.0 440.061371 550133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113940 PEPMASS=440.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=HTVPFVSNIFRBPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113940 SCANS=11506 52.729649 2836.0 59.013409 5345.0 66.745392 3448.0 78.918518 69554.0 92.050217 3592.0 96.513779 3190.0 100.076828 4180.0 104.289429 4049.0 115.055038 4625.0 116.050613 29567.0 118.653831 4919.0 128.050522 107239.0 130.066254 151779.0 132.045395 15449.0 142.066208 15198.0 144.04541 123358.0 144.058258 4598.0 144.081665 5623.0 156.046005 6247.0 156.06955 29919.0 157.077454 17122.0 158.048233 78403.0 158.061264 169987.0 160.040466 105317.0 169.960968 97499.0 172.040619 13065.0 174.056335 4058.0 176.071396 74045.0 182.048309 4899.0 183.093323 4942.0 184.040375 86395.0 197.108154 35701.0 199.124023 297817.0 200.109085 4364.0 201.103119 105722.0 202.050735 84931.0 209.853714 5625.0 213.103119 204670.0 215.118195 41054.0 225.101776 2967.0 229.098083 229027.0 231.113678 6870.0 235.926193 17350.0 239.803177 2917.0 243.113541 95766.0 245.092819 89107.0 245.120087 4309.0 269.092743 144241.0 275.103271 92634.0 303.243378 3730.0 355.008392 472933.0 399.00174 3744.0 440.061371 2470251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113941 PEPMASS=442.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=HTVPFVSNIFRBPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113941 SCANS=11507 51.613319 2556.0 63.422451 2371.0 70.065247 2868.0 73.940063 2701.0 75.821037 2537.0 77.951302 2699.0 80.39341 2585.0 84.924156 2937.0 102.895271 2421.0 114.898819 2531.0 118.065437 2465.0 118.626259 2440.0 124.771233 2479.0 128.04985 5086.0 128.858597 2536.0 129.11203 2656.0 130.064987 62996.0 130.9254 2427.0 133.934555 3173.0 143.073746 2563.0 144.044144 6186.0 146.059891 55542.0 154.664307 3012.0 158.059937 87335.0 186.054794 6541.0 201.065506 12835.0 214.89299 2915.0 215.117508 13683.0 231.112564 97052.0 243.112396 444101.0 271.107208 1723997.0 284.139038 21577.0 433.123505 3104.0 442.073334 12559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113942 PEPMASS=464.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=HTVPFVSNIFRBPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113942 SCANS=11508 73.941879 2703.0 77.332733 2572.0 82.585716 2994.0 118.633919 2716.0 131.226746 2542.0 136.981094 2399.0 185.369247 2661.0 276.0289 2901.0 464.057312 1620571.0 504.05304 4574.0 505.082855 19366.0 597.027649 2771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113943 PEPMASS=236.917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Iodouracil CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncc(I)c(O)n1 INCHI=InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) INCHIAUX=KSNXJLQDQOIRIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113943 SCANS=11509 65.998016 3138.0 67.346573 3093.0 76.523689 2947.0 82.428337 3124.0 84.571083 2947.0 87.924767 4304.0 103.920013 6957.0 104.92057 3504.0 110.012321 3121.0 111.472923 2817.0 114.295258 2812.0 123.114883 3075.0 126.904533 106243.0 158.027283 4917.0 166.900726 4798.0 235.964401 4993.0 236.916702 10430002.0 237.876419 4758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113944 PEPMASS=238.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Iodouracil CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncc(I)c(O)n1 INCHI=InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) INCHIAUX=KSNXJLQDQOIRIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113944 SCANS=11510 53.209251 2157.0 70.432823 2100.0 73.046898 4884.0 82.41835 2712.0 84.959824 4163.0 90.976471 2635.0 91.057632 4264.0 92.400787 3048.0 99.01889 29245.0 127.013321 12067.0 136.242935 2702.0 156.0448 2649.0 158.013 2877.0 165.914993 15060.0 193.909546 5359.0 195.925125 57385.0 220.920654 31372.0 221.083817 12955.0 221.904312 172037.0 238.930771 1681889.0 239.093872 49173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113945 PEPMASS=551.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(prop-2-ynyloxycarbonyl)pentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C35H50O5/c1-10-19-39-29(38)32(6)16-15-31(5)17-18-34(8)23(24(31)21-32)20-25(37)28-33(7)13-12-27(40-22(2)36)30(3,4)26(33)11-14-35(28,34)9/h1,20,24,26-28H,11-19,21H2,2-9H3 INCHIAUX=FLGGZSYODYRWKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113945 SCANS=11511 55.05479 3611.0 57.070068 4707.0 57.148361 3369.0 64.977753 16352.0 66.739433 4101.0 67.054588 13719.0 69.033691 5431.0 69.070137 15173.0 71.085663 4075.0 73.948891 4135.0 79.054466 7748.0 81.070084 57581.0 83.049362 38979.0 83.085541 6422.0 92.371117 5466.0 93.070007 45266.0 95.048988 4778.0 95.085663 145318.0 97.101112 4248.0 105.069794 32206.0 107.085533 115874.0 109.065109 3865.0 109.101143 68588.0 111.08046 6899.0 113.096184 3779.0 117.244362 3663.0 118.644943 3548.0 119.085579 94653.0 121.065018 7601.0 121.101143 157095.0 123.080223 21319.0 123.117088 50022.0 131.085434 14673.0 133.101227 81699.0 135.080566 30409.0 135.116821 183709.0 137.096069 5625.0 137.132462 19765.0 139.111664 14979.0 143.085693 5837.0 145.101181 25685.0 147.116592 54860.0 149.096115 174430.0 149.13237 30330.0 157.101028 19678.0 159.116257 27099.0 161.096283 23417.0 161.132462 76300.0 163.111526 18142.0 163.148239 20424.0 165.127899 3944.0 169.099991 4030.0 171.116592 19028.0 173.132568 70668.0 175.111923 16803.0 175.147903 119132.0 177.163483 69172.0 183.117722 6478.0 185.132141 7700.0 187.148178 28542.0 189.130402 11517.0 189.163635 283062.0 191.17952 22042.0 197.132217 15333.0 199.147919 48792.0 200.952255 4993.0 201.163956 22834.0 203.144592 4570.0 211.147644 6855.0 213.164139 25383.0 215.143188 52456.0 215.179504 11723.0 217.158646 100802.0 217.194397 4840.0 219.173325 3996.0 225.16362 5539.0 226.95015 4032.0 227.179001 30025.0 229.158051 5024.0 229.194885 15347.0 231.173874 5309.0 241.19545 4480.0 243.211548 13603.0 245.190567 23496.0 253.194733 45725.0 257.189819 16738.0 267.210785 7406.0 271.204742 67236.0 273.184937 23785.0 277.179443 36565.0 283.170654 4957.0 285.221436 6358.0 299.162872 14943.0 301.179718 40469.0 329.210114 6487.0 339.19458 3674.0 355.227081 88718.0 367.22995 3849.0 389.319183 20252.0 407.329865 48757.0 414.871552 5718.0 467.350433 26939.0 473.341583 16491.0 491.352692 66800.0 496.011871 3793.0 551.372803 4774717.0 551.628845 179010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113946 PEPMASS=1101.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(prop-2-ynyloxycarbonyl)pentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C35H50O5/c1-10-19-39-29(38)32(6)16-15-31(5)17-18-34(8)23(24(31)21-32)20-25(37)28-33(7)13-12-27(40-22(2)36)30(3,4)26(33)11-14-35(28,34)9/h1,20,24,26-28H,11-19,21H2,2-9H3 INCHIAUX=FLGGZSYODYRWKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113946 SCANS=11512 79.053703 9116.0 81.070129 70337.0 83.048607 28997.0 83.085403 10066.0 90.976357 12620.0 91.053719 13603.0 93.069283 29892.0 95.048897 11241.0 95.085548 182387.0 102.811272 6252.0 105.069077 35491.0 106.498581 5526.0 107.085548 132741.0 109.063797 9464.0 109.101242 77839.0 111.079903 12817.0 119.085533 114139.0 121.101151 172153.0 123.079628 13173.0 123.116699 53394.0 133.101212 85247.0 135.079712 26220.0 135.116745 251890.0 135.771576 6965.0 136.200455 7547.0 137.095581 10636.0 137.13179 12041.0 139.110367 14488.0 145.100082 28031.0 147.116776 62273.0 149.084122 7614.0 149.096008 186344.0 149.132935 44571.0 157.100525 32486.0 159.116608 54154.0 161.095428 14028.0 161.132263 110199.0 163.11055 10233.0 163.146927 35059.0 165.127518 6241.0 171.116394 12958.0 173.132095 83054.0 175.110779 14312.0 175.132721 7671.0 175.148132 187213.0 177.163712 113551.0 185.131897 8350.0 187.112183 8976.0 187.147308 41488.0 189.125458 12020.0 189.163681 537708.0 191.178101 28095.0 199.14801 80193.0 201.162567 32607.0 209.096848 11514.0 209.115768 8079.0 211.147736 8109.0 213.16272 37406.0 215.14389 61113.0 215.178085 14058.0 217.158875 201680.0 219.173111 10328.0 221.135239 6858.0 225.160751 7942.0 226.950424 10232.0 227.177856 36570.0 229.158325 7609.0 229.194717 9880.0 231.174408 7421.0 235.170395 6056.0 239.178192 6623.0 241.193481 9658.0 243.210419 25236.0 245.152237 7277.0 245.189194 51250.0 253.195221 57427.0 255.209473 7558.0 257.189056 10633.0 267.210114 14734.0 271.204712 110239.0 273.184967 60217.0 277.17868 76500.0 285.220856 13594.0 287.164948 7029.0 299.164673 20794.0 299.198181 8616.0 301.179382 42110.0 311.196533 9845.0 315.196899 11043.0 329.209625 15320.0 337.212799 9803.0 355.226471 191108.0 389.319183 49416.0 407.329712 116268.0 465.856049 7249.0 467.351562 51781.0 473.342316 37370.0 491.350922 123496.0 531.078125 7195.0 548.038818 7672.0 551.372925 9803399.0 552.373291 25632.0 1101.739014 1534445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113947 PEPMASS=455.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxy-5-{[3-(trifluoromethyl)phenyl]diazenyl}phenyl)-1-azavinyl ]-2H-benzo[3,4-d]1,3-dioxolan-5-ylcarboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1cc(N=Nc2cccc(C(F)(F)F)c2)ccc1O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H15F3N4O4/c23-22(24,25)15-2-1-3-16(10-15)27-28-17-5-6-18(30)14(8-17)11-26-29-21(31)13-4-7-19-20(9-13)33-12-32-19/h1-11,30H,12H2,(H,29,31)/b26-11+,28-27+ INCHIAUX=QRPGMZNKQGFVPB-XOWVAOBQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113947 SCANS=11513 51.66468 2191.0 53.651112 3047.0 65.99823 4789.0 66.744049 3102.0 67.422409 2520.0 67.683388 2280.0 71.548332 2486.0 72.604553 2411.0 79.139503 2459.0 93.034401 3372.0 99.242264 2332.0 109.66584 2610.0 112.985382 10764.0 120.008904 2968.0 136.210129 3836.0 164.034851 45547.0 178.701248 2758.0 237.265167 2978.0 250.964569 3536.0 262.047546 2848.0 278.066681 45533.0 289.070312 72111.0 290.054443 89959.0 292.070831 33250.0 304.981354 2887.0 310.05777 64161.0 318.953461 3611.0 341.165497 3128.0 407.074005 4028.0 436.078766 13367.0 455.097626 890213.0 461.544037 2921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113948 PEPMASS=457.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxy-5-{[3-(trifluoromethyl)phenyl]diazenyl}phenyl)-1-azavinyl ]-2H-benzo[3,4-d]1,3-dioxolan-5-ylcarboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1cc(N=Nc2cccc(C(F)(F)F)c2)ccc1O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H15F3N4O4/c23-22(24,25)15-2-1-3-16(10-15)27-28-17-5-6-18(30)14(8-17)11-26-29-21(31)13-4-7-19-20(9-13)33-12-32-19/h1-11,30H,12H2,(H,29,31)/b26-11+,28-27+ INCHIAUX=QRPGMZNKQGFVPB-XOWVAOBQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113948 SCANS=11514 55.0182 5485.0 65.039017 20178.0 68.997383 6362.0 95.012291 6296.0 99.024323 3750.0 101.019768 24614.0 101.025887 3070.0 104.28363 3872.0 107.074623 3192.0 121.02607 3186.0 125.022057 4523.0 145.02562 29854.0 146.721222 3188.0 148.038712 25173.0 149.023209 2534310.0 151.025726 7252.0 163.050003 4968.0 173.031845 52634.0 191.044388 3513.0 237.062622 21518.0 245.051682 4179.0 261.830017 3731.0 262.923737 3294.0 265.057404 73079.0 283.071442 4845.0 291.084656 94030.0 292.068329 93685.0 297.074463 32208.0 335.075195 17747.0 439.100616 154290.0 457.110992 2760270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113949 PEPMASS=553.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-.alpha.-Tocopherol Succinate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 INCHI=InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 INCHIAUX=IELOKBJPULMYRW-NJQVLOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113949 SCANS=11515 53.118019 2719.0 56.54232 3067.0 61.265621 2968.0 66.933296 2803.0 104.27243 3216.0 118.641129 3633.0 123.004837 11358.0 132.411804 3288.0 151.374329 3025.0 168.821075 3370.0 213.425201 3501.0 215.813919 3024.0 263.193634 4044.0 310.394012 2963.0 313.138184 5047.0 313.179932 156036.0 326.624359 3261.0 453.369263 90090.0 553.386108 2502198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113950 PEPMASS=575.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-.alpha.-Tocopherol Succinate CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 INCHI=InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 INCHIAUX=IELOKBJPULMYRW-NJQVLOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113950 SCANS=11516 81.241432 3602.0 82.386787 2901.0 104.72802 3355.0 109.983047 3525.0 144.986847 30499.0 196.046509 17424.0 209.054596 1057888.0 227.063568 6608.0 231.685715 3601.0 250.081207 6638.0 266.934143 3479.0 279.584229 3521.0 460.328979 33762.0 475.351593 2089040.0 493.36026 34869.0 516.37793 87161.0 536.979126 3755.0 575.367065 2641761.0 616.395142 13754.0 715.75769 3647.0 852.573914 4213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113951 PEPMASS=531.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-.alpha.-Tocopherol Succinate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 INCHI=InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 INCHIAUX=IELOKBJPULMYRW-NJQVLOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113951 SCANS=11517 52.74329 2891.0 55.054661 6632.0 57.070271 34273.0 64.676247 2509.0 64.685066 2615.0 67.054619 4150.0 69.070213 44210.0 71.085808 24147.0 73.028809 3129.0 73.933823 2403.0 81.069908 3402.0 83.085648 33666.0 85.101334 10965.0 97.101273 25347.0 101.023163 7168.0 105.000473 12334.0 111.116653 23403.0 125.132362 3628.0 137.096039 5039.0 143.478287 2728.0 147.069031 2626.0 147.080566 23645.0 149.096176 79260.0 153.091171 38163.0 157.92572 3427.0 164.083023 14941.0 165.090836 426468.0 166.094452 6202.0 170.261444 3229.0 189.127441 5812.0 235.096207 3172.0 245.683533 2750.0 249.111786 4993.0 253.106003 3921.0 256.81131 3256.0 265.106476 349952.0 413.376129 4176.0 430.382202 12943.0 431.385742 209901.0 513.393982 46509.0 531.404175 371029.0 531.684265 5945.0 532.022339 6379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113952 PEPMASS=1059.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-.alpha.-Tocopherol Succinate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 INCHI=InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 INCHIAUX=IELOKBJPULMYRW-NJQVLOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113952 SCANS=11518 82.396797 5722.0 94.587067 4795.0 95.820892 5614.0 99.008774 278923.0 104.094177 5185.0 118.651192 5397.0 163.076447 901129.0 322.131439 5564.0 399.418121 5349.0 410.210358 5152.0 414.348206 22818.0 429.373291 2485086.0 461.358856 6718.0 1007.836426 5996.0 1026.025879 5346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113953 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Retinoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113953 SCANS=11519 55.05463 27544.0 55.256882 3797.0 57.070332 29507.0 67.054672 46288.0 68.109329 2859.0 69.034111 7453.0 69.070251 117590.0 70.763832 3504.0 71.049583 5096.0 71.085617 4559.0 79.054413 24387.0 81.070137 195768.0 83.085709 55665.0 85.065193 7381.0 87.044456 4170.0 91.054161 24256.0 93.069962 66550.0 95.049301 3925.0 95.085602 224886.0 97.065063 6081.0 97.101143 48172.0 97.317139 3156.0 104.272728 3770.0 105.069817 132819.0 107.08548 126515.0 109.064949 24220.0 109.101181 329789.0 111.043716 31989.0 111.116814 40056.0 111.184113 3608.0 113.059753 19836.0 117.070229 18719.0 119.085533 161592.0 121.064888 30169.0 121.101173 112552.0 123.116768 884916.0 125.059669 35140.0 127.075417 45850.0 127.111923 5079.0 131.085464 130445.0 133.064896 4038.0 133.101166 192091.0 134.105804 4466.0 135.080444 39629.0 135.116852 50302.0 137.096054 3766.0 137.132538 15070.0 139.075424 20388.0 141.091019 3988.0 143.085587 32045.0 144.092041 7327.0 145.065643 3888.0 145.101105 220478.0 146.107376 17712.0 147.080719 14389.0 147.11673 113262.0 149.096039 24844.0 149.132782 37154.0 151.075562 14777.0 151.111496 5347.0 153.091537 4976.0 156.092316 3772.0 157.101227 89688.0 158.072952 7764.0 158.106247 16220.0 159.080505 70784.0 159.116776 363086.0 160.122055 5580.0 161.095993 282809.0 161.132248 188286.0 162.135239 25419.0 163.075363 14820.0 163.111618 21268.0 163.148102 30016.0 164.082825 18181.0 165.087631 7944.0 169.101044 7082.0 170.10878 4942.0 171.081085 29873.0 171.116531 102220.0 172.088196 15663.0 172.120499 17525.0 173.0961 89796.0 173.132339 105558.0 174.136856 13709.0 175.111862 77976.0 175.147995 186802.0 176.154709 36729.0 177.090851 276847.0 177.127518 16142.0 177.163101 62027.0 178.167709 6832.0 179.106445 246819.0 183.116852 6348.0 185.095871 94137.0 185.132523 103657.0 186.135544 27047.0 187.111588 213569.0 187.147919 100261.0 188.051819 3546.0 188.150421 3295.0 189.090607 7602.0 189.127457 21230.0 189.162933 7197.0 190.096375 5056.0 191.106476 177438.0 191.12558 7014.0 191.178986 13509.0 193.121567 39240.0 195.117035 11644.0 197.131912 6666.0 198.101364 6129.0 199.112259 66731.0 199.147705 121614.0 200.151733 14584.0 200.740479 3577.0 201.127808 51611.0 201.163574 508203.0 202.170853 90270.0 203.10675 44978.0 203.143188 7433.0 203.17868 25053.0 205.122131 586072.0 207.136826 27895.0 209.13237 15458.0 211.111267 4606.0 212.115799 18758.0 213.127396 90931.0 213.163101 52464.0 215.142273 7773.0 215.17865 25065.0 216.110077 15137.0 217.121841 104184.0 217.157333 4104.0 218.127457 4925.0 219.137436 69038.0 221.153046 12284.0 223.147873 7905.0 226.166336 5597.0 227.14299 104546.0 227.179214 19589.0 230.125992 28024.0 231.136505 85049.0 232.141617 16020.0 239.180161 13085.0 240.182953 7238.0 241.158524 105314.0 241.194519 57077.0 242.196289 5354.0 244.141678 12994.0 245.153381 190428.0 255.175247 44650.0 255.210068 370416.0 256.213104 54530.0 257.225739 4578.0 258.156708 23825.0 259.168945 23787.0 265.19455 44568.0 268.179932 5682.0 273.184265 3574.0 273.21756 4819.0 283.205109 503830.0 286.187714 56988.0 301.215454 2886262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113954 PEPMASS=300.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Retinoic acid CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113954 SCANS=11520 53.21479 2199.0 58.303551 2516.0 69.070198 4978.0 79.054329 2930.0 81.070107 11268.0 85.101593 3966.0 93.069687 5467.0 95.085678 20591.0 105.06974 26758.0 107.085648 20299.0 109.100967 14457.0 111.043793 21410.0 111.116386 2967.0 119.085533 19404.0 120.093384 15021.0 121.101097 21453.0 122.109177 4538.0 123.1166 13331.0 125.059624 4053.0 125.132843 2811.0 131.08519 4796.0 133.101227 17928.0 135.116592 3769.0 136.124252 4382.0 137.131516 2806.0 143.085526 11950.0 144.093079 3921.0 145.101456 31394.0 147.117249 9925.0 149.059418 2833.0 149.132584 10962.0 151.07547 20757.0 157.100876 28072.0 158.108841 16711.0 159.116974 32026.0 160.124237 3787.0 161.132568 52076.0 163.074966 24613.0 164.083389 43062.0 169.101547 2967.0 171.116577 38431.0 173.13237 32499.0 175.14769 27738.0 176.082642 26319.0 176.15535 35279.0 177.090881 12684.0 177.164108 25149.0 183.117416 4447.0 185.132462 47790.0 187.148102 11672.0 188.154587 3521.0 189.091003 16303.0 190.098419 4357.0 190.171066 5424.0 191.1073 4121.0 197.095764 15352.0 197.132156 9889.0 199.147919 28356.0 201.090897 5646.0 201.163864 33380.0 202.170135 4468.0 203.106369 10134.0 204.113388 9615.0 211.11145 20664.0 211.147263 5285.0 213.163818 3474.0 214.171692 15856.0 215.107178 26798.0 216.114822 10300.0 217.122314 12555.0 218.129898 19274.0 225.126022 3031.0 229.122086 38806.0 230.130157 34507.0 231.137665 27271.0 239.17923 10337.0 241.194595 10259.0 243.13829 33167.0 244.14418 20800.0 255.210327 108219.0 257.153839 30796.0 267.173279 11721.0 282.195099 11464.0 285.14859 3836.0 285.184479 115290.0 300.207336 338716.0 374.571625 2643.0 557.522034 2936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113955 PEPMASS=300.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Retinoic acid CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113955 SCANS=11521 57.0704 8408.0 60.545559 6546.0 67.927689 7067.0 69.070236 48812.0 71.278328 6148.0 73.963913 7654.0 79.054718 29802.0 80.062134 6475.0 81.070503 61440.0 82.410583 7164.0 83.086433 17581.0 91.054817 10175.0 93.070053 42150.0 95.085907 78083.0 105.070297 105854.0 106.078209 6991.0 107.085823 115231.0 108.093269 9400.0 109.101341 37914.0 111.044151 81020.0 111.117058 14671.0 117.748619 8172.0 118.673523 8510.0 119.085617 96781.0 120.093391 52708.0 121.101311 79977.0 122.108757 32940.0 123.116867 58641.0 129.070221 13128.0 131.085541 54442.0 132.092804 9450.0 133.101288 102901.0 134.108551 8408.0 135.116806 11942.0 136.087631 9515.0 136.124161 12544.0 137.13208 33620.0 139.075562 11029.0 143.085358 67559.0 144.092773 39989.0 145.101135 160017.0 146.108353 10360.0 147.117447 50915.0 148.124481 10984.0 149.059998 10908.0 149.132156 29437.0 151.074814 66896.0 155.086258 11486.0 156.092941 11467.0 157.101044 131233.0 158.109085 56982.0 159.082153 9904.0 159.116547 163851.0 160.124313 27917.0 161.132309 203835.0 163.075516 90148.0 164.083191 188045.0 169.100952 31046.0 170.108566 16146.0 171.116531 167029.0 172.124374 17212.0 173.132309 139519.0 175.148041 108775.0 176.082779 102247.0 176.155792 131408.0 177.091995 10286.0 177.163513 110291.0 183.116898 62547.0 184.123474 10056.0 185.132248 189628.0 186.139648 13555.0 187.148117 40728.0 188.083496 9560.0 188.154922 10676.0 189.09111 64232.0 190.17131 35329.0 197.096436 68226.0 197.131577 52162.0 199.147629 79702.0 201.09137 8363.0 201.163406 125673.0 202.097626 9730.0 202.171082 15268.0 203.106659 36431.0 204.114029 41976.0 211.111542 94820.0 211.147659 33576.0 212.118423 8476.0 213.127014 9575.0 213.163666 40714.0 214.171021 48130.0 215.106812 84147.0 216.1138 38858.0 217.121964 48079.0 218.130447 81558.0 225.127457 11650.0 225.162216 9389.0 229.121872 176018.0 230.129913 160093.0 231.137589 103866.0 239.144394 8565.0 239.17926 38084.0 241.194931 45661.0 243.137085 78422.0 244.145493 74247.0 255.210251 365078.0 257.153351 120180.0 258.160553 10925.0 267.173401 38264.0 271.167755 9580.0 282.196472 14520.0 285.184387 448220.0 300.207428 996107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113956 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Retinoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113956 SCANS=11522 52.05933 4852.0 55.054871 20742.0 57.07058 11632.0 65.372543 5173.0 67.054703 24021.0 69.070541 53613.0 73.962334 6598.0 75.187103 5239.0 77.68428 5713.0 79.054482 5813.0 81.070488 84003.0 82.413353 6482.0 83.086014 30287.0 93.07016 28933.0 94.280022 5401.0 95.085907 102559.0 97.101753 24991.0 105.069923 74450.0 107.086098 51603.0 109.065392 8516.0 109.101547 156397.0 111.044289 10971.0 111.117203 23628.0 119.085777 84840.0 121.101517 56632.0 123.116943 483090.0 125.059341 10417.0 127.075699 13648.0 131.085876 45685.0 133.101074 77762.0 135.08139 8496.0 135.116714 35254.0 143.085297 9296.0 145.100922 113326.0 147.080017 5766.0 147.117111 46023.0 147.127899 5891.0 149.095673 9832.0 149.132156 19626.0 151.075272 8235.0 157.101044 50393.0 158.106552 6048.0 159.080475 27327.0 159.116684 194672.0 159.472443 5434.0 160.119507 8615.0 161.096039 153091.0 161.132294 81037.0 162.135925 7540.0 163.074982 8750.0 163.148087 12244.0 164.082642 13627.0 165.087112 7882.0 171.080856 7651.0 171.116379 40242.0 172.119095 5775.0 173.096451 47124.0 173.132935 44172.0 175.111633 29287.0 175.148346 98458.0 176.154617 12569.0 177.091064 147688.0 177.162384 36373.0 178.165604 6029.0 179.106583 114823.0 185.096039 44451.0 185.132034 48542.0 186.135666 10552.0 187.11142 97599.0 187.148376 55154.0 191.106461 98395.0 191.173584 5726.0 193.122421 11726.0 199.111465 25642.0 199.14798 48099.0 201.127625 25594.0 201.163773 239640.0 202.170486 36612.0 203.106277 21952.0 203.177322 8933.0 205.122131 316340.0 205.14418 11084.0 207.137665 9130.0 209.132935 11630.0 213.128311 45316.0 213.163666 29819.0 215.177063 10692.0 217.122742 61386.0 219.137711 34291.0 227.142365 46738.0 229.121536 6229.0 230.12616 19652.0 231.137543 43143.0 232.14212 9305.0 241.158066 57951.0 241.194229 35008.0 244.142029 8519.0 245.152786 91179.0 255.175888 23510.0 255.21022 190151.0 256.213348 49536.0 258.156433 13597.0 265.195984 22314.0 283.169281 5893.0 283.204926 259665.0 286.188599 57048.0 301.215424 1541739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113957 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Retinoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113957 SCANS=11523 50.308121 2308.0 55.24509 2088.0 55.786518 2467.0 57.069698 2427.0 62.239311 2086.0 64.419273 2197.0 66.064484 2023.0 69.07019 4039.0 81.069946 4672.0 95.085403 10344.0 99.623962 2157.0 100.323219 2326.0 104.643806 2096.0 107.085403 2932.0 109.101089 5372.0 119.085617 3473.0 121.101196 4968.0 123.116524 37204.0 133.100723 4705.0 136.201309 2457.0 137.131012 2586.0 145.100967 9098.0 147.116043 2724.0 159.116409 12762.0 161.09552 8957.0 161.132156 3217.0 173.096466 3580.0 173.132294 3369.0 175.147675 3627.0 177.091232 8248.0 179.106781 9801.0 185.096268 2979.0 187.111481 4600.0 201.163284 18563.0 205.12178 23285.0 213.126648 3800.0 217.121262 3182.0 231.138916 2609.0 245.152847 8514.0 255.174927 2245.0 255.210205 14720.0 273.306274 2540.0 283.204712 22750.0 300.88501 3411.0 301.142242 35775.0 301.178009 5153.0 301.215332 113210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113958 PEPMASS=447.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=50-04-4 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113958 SCANS=11524 80.54776 2622.0 82.182343 2723.0 82.397186 2850.0 92.284698 2692.0 92.375107 3079.0 101.024651 9355.0 104.280891 2999.0 118.654587 3108.0 120.52594 2468.0 146.961136 17305.0 167.513763 2594.0 174.956131 220604.0 242.9151 5867.0 242.943298 159474.0 299.165497 4258.0 301.181213 13177.0 310.930878 81045.0 311.166931 5136.0 314.285797 3279.0 326.151733 3483.0 327.160156 23705.0 329.174774 49315.0 341.175598 157295.0 359.184601 4474.0 371.186035 82220.0 371.235748 4077.0 378.920258 24562.0 383.189026 4534.0 401.196777 256177.0 447.202667 101659.0 491.027557 3269.0 835.661743 2806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113959 PEPMASS=403.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=50-04-4 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113959 SCANS=11525 61.028782 6783.0 66.727203 3335.0 68.960953 2700.0 79.054573 3822.0 81.069992 6481.0 83.0494 6705.0 92.353104 2793.0 93.069977 25100.0 95.085281 12101.0 97.064911 24745.0 101.023277 29356.0 101.683167 2685.0 105.069633 37887.0 107.085564 27739.0 118.626747 3732.0 119.085358 18519.0 121.064636 87190.0 121.100647 14837.0 123.080177 14013.0 128.704895 3047.0 131.08519 7229.0 133.064713 10300.0 133.100937 6005.0 135.080582 25717.0 135.116531 16690.0 137.096008 6004.0 139.07515 17727.0 143.085098 6558.0 145.064102 3547.0 145.10112 44186.0 147.080887 30800.0 149.095795 6320.0 149.840317 3097.0 157.100052 5880.0 159.080399 11920.0 161.096268 25932.0 161.474014 3328.0 163.075836 14197.0 163.111588 489428.0 169.100708 5219.0 171.080017 6803.0 171.116592 5321.0 173.095596 15434.0 175.111923 5550.0 177.089722 5250.0 181.958755 3257.0 183.116394 5336.0 185.09552 5092.0 187.111328 7160.0 189.090424 15131.0 189.126785 5001.0 191.106903 3145.0 195.116913 6847.0 197.131943 10411.0 199.111404 17328.0 200.493668 2815.0 201.127014 4237.0 205.101471 3119.0 207.116821 4816.0 209.131927 5854.0 211.111832 7121.0 211.148132 5400.0 213.127304 4850.0 215.14212 3887.0 217.122543 4333.0 219.699066 3303.0 221.134064 6301.0 223.112076 5760.0 223.147354 11782.0 225.126709 11923.0 227.142593 4987.0 229.12207 3894.0 235.14772 4113.0 237.127823 6290.0 237.161224 4350.0 239.142227 37357.0 241.121368 13394.0 241.157135 13035.0 243.137207 5646.0 247.148682 5295.0 249.128189 5101.0 249.160309 3358.0 251.14267 3605.0 251.178085 3682.0 253.156158 7072.0 255.138016 4423.0 255.174271 11867.0 256.181274 3095.0 257.152802 12143.0 257.186859 4357.0 258.160553 11702.0 265.158142 40028.0 267.140106 5415.0 267.171478 20747.0 269.154846 3722.0 269.192383 4154.0 279.173615 25760.0 281.151123 4477.0 281.190125 4021.0 283.168762 50366.0 284.176331 16058.0 285.150421 5167.0 285.184753 28372.0 289.158173 11195.0 295.167145 8586.0 297.18399 22311.0 299.165131 27540.0 301.17923 44290.0 307.16861 44578.0 313.179443 32602.0 315.192596 5957.0 325.179535 95780.0 341.174255 16631.0 342.180969 3645.0 343.189789 307927.0 357.200439 3852.0 361.200531 113358.0 367.187836 4343.0 385.199982 73637.0 403.210754 2879623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113960 PEPMASS=385.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=50-04-4 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113960 SCANS=11526 52.355492 2389.0 65.546532 2700.0 69.033653 2888.0 85.185043 2487.0 92.36734 2890.0 93.069817 3710.0 97.064598 10193.0 101.02298 3341.0 103.893211 2372.0 105.069427 3885.0 106.672943 2890.0 107.085243 3872.0 109.064659 2598.0 119.085503 11358.0 121.064789 27806.0 123.079964 4766.0 131.085602 3731.0 133.064484 10174.0 133.101105 4745.0 135.080231 30366.0 137.096024 4187.0 137.938324 3751.0 143.085815 4188.0 145.064728 3246.0 145.100479 4577.0 147.080658 25059.0 149.096542 3110.0 155.084885 2975.0 157.065094 2852.0 159.079987 14442.0 161.095734 27761.0 163.111969 10841.0 165.090088 3396.0 171.080475 4347.0 173.095612 19679.0 175.111435 4791.0 181.100967 3225.0 185.095718 10361.0 187.075577 4601.0 187.111481 10825.0 189.090408 31872.0 195.116531 4085.0 199.11055 13076.0 201.127304 5486.0 211.111694 5526.0 213.126892 4966.0 215.105072 3959.0 220.612717 4085.0 221.132385 3166.0 222.202179 3025.0 223.111511 16777.0 225.12648 4531.0 229.121155 6368.0 237.128098 4650.0 237.163513 3824.0 239.14183 4901.0 241.122589 32588.0 243.136932 4353.0 247.15065 3262.0 249.127777 4238.0 251.139999 2703.0 253.122864 2844.0 255.171906 3021.0 256.176849 3176.0 263.145233 2872.0 265.128326 3739.0 265.157806 30203.0 267.138275 13764.0 267.171448 3340.0 279.139343 5374.0 279.17392 19596.0 283.132385 18349.0 283.168671 23320.0 284.178558 3564.0 285.148132 3483.0 285.183472 4048.0 289.158722 14173.0 295.167786 4376.0 297.151581 2867.0 297.182648 21067.0 307.134125 2429.0 307.168549 76825.0 313.17923 38089.0 325.179413 179331.0 343.189941 298777.0 350.650635 2980.0 367.190216 3251.0 385.200378 653964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113961 PEPMASS=437.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=50-04-4 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113961 SCANS=11527 53.11554 2291.0 60.30357 2257.0 82.39138 3374.0 85.39917 2465.0 112.850632 2471.0 115.122398 2446.0 157.959808 3615.0 164.927795 8968.0 212.28215 2959.0 232.916077 2862.0 325.039825 2471.0 344.874878 2769.0 416.854034 2565.0 437.173248 179417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113962 PEPMASS=213.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=22754-37-6 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1cc(O)nc(O)n1 INCHI=InChI=1S/C9H12N2O4/c1-2-3-4-15-8(13)6-5-7(12)11-9(14)10-6/h5H,2-4H2,1H3,(H2,10,11,12,14) INCHIAUX=AKSYFXKHZGSZNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113962 SCANS=11528 50.057159 2294.0 57.06749 4843.0 57.0704 75774.0 61.039982 19177.0 68.013527 26180.0 69.648697 2475.0 69.951874 2560.0 73.8806 2302.0 86.023911 28639.0 88.075928 21178.0 111.018883 57510.0 145.528046 2464.0 157.02446 2317359.0 213.087006 430645.0 213.161224 20072.0 213.418747 2779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113963 PEPMASS=211.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=22754-37-6 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1cc(O)nc(O)n1 INCHI=InChI=1S/C9H12N2O4/c1-2-3-4-15-8(13)6-5-7(12)11-9(14)10-6/h5H,2-4H2,1H3,(H2,10,11,12,14) INCHIAUX=AKSYFXKHZGSZNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113963 SCANS=11529 65.998047 16853.0 104.322609 2928.0 110.961197 2430.0 111.020012 664639.0 146.98761 3352.0 155.009888 235137.0 168.051575 4606.0 168.066742 95374.0 170.987015 3070.0 190.99292 3796.0 195.451096 2457.0 211.072617 1257088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113964 PEPMASS=417.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-((6R)-14-acetyloxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0<2,7>.0<4,6>.0<11,16 >]octadec-16-en-6-yl)(1S)ethyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC32C(C)OC(C)=O)C1 INCHI=InChI=1S/C25H36O5/c1-14(28-15(2)26)25-22(30-25)13-21-19-7-6-17-12-18(29-16(3)27)8-10-23(17,4)20(19)9-11-24(21,25)5/h6,14,18-22H,7-13H2,1-5H3/t14-,18?,19?,20?,21?,22?,23?,24?,25?/m0/s1 INCHIAUX=BYOXXAISBYDIEU-PTITUVKTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113964 SCANS=11530 60.300499 3007.0 62.59293 2961.0 67.054688 22112.0 69.070053 7268.0 70.003113 3215.0 71.520561 2739.0 79.054192 15531.0 81.070129 140470.0 82.394821 4040.0 83.085541 5746.0 85.064903 4185.0 91.054459 34450.0 91.059776 4411.0 92.374451 3356.0 93.070007 44745.0 95.085632 49786.0 97.100906 4343.0 105.06987 56187.0 107.085579 73172.0 109.094551 2756.0 109.101196 49376.0 109.121452 3300.0 111.08007 6249.0 117.069794 37209.0 119.085411 118533.0 121.101341 52816.0 123.116692 12775.0 129.069611 6966.0 131.085388 62895.0 133.089859 5596.0 133.101028 139665.0 135.080246 4971.0 135.116776 44578.0 137.095474 14310.0 137.132462 6665.0 141.069824 5072.0 143.085449 49418.0 145.101059 116417.0 147.116699 182905.0 147.129974 6636.0 149.132324 73352.0 151.111359 5662.0 155.085205 50863.0 157.101151 180356.0 159.102173 5844.0 159.116653 134669.0 161.132446 34954.0 163.111404 15820.0 169.100876 39070.0 171.116699 70489.0 173.132416 61140.0 175.148453 33928.0 177.12735 7255.0 179.141479 3153.0 181.100708 6035.0 183.116837 57441.0 185.132294 69231.0 187.110977 10355.0 187.14743 21246.0 190.823013 2969.0 191.142776 12351.0 193.157578 12897.0 195.116669 18298.0 197.132584 42716.0 199.147614 26897.0 201.127167 16376.0 203.143188 4851.0 209.132202 34709.0 211.14769 29973.0 212.156021 3622.0 213.163574 54433.0 217.158539 4155.0 223.148331 36379.0 225.163132 26804.0 227.178787 3600.0 229.158035 3427.0 231.174316 4065.0 237.163422 27545.0 239.179352 5211.0 241.157928 3466.0 251.179733 17937.0 253.194778 263240.0 255.172028 4643.0 255.210342 3861.0 264.186523 11775.0 269.194153 5614.0 269.225983 57519.0 279.210358 816865.0 297.220825 607275.0 313.215759 127403.0 339.18396 4744.0 339.231476 170576.0 357.241852 229437.0 368.244934 3105.0 375.251831 25562.0 398.270172 6922.0 398.42215 3305.0 399.253021 14009.0 417.262878 389507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113965 PEPMASS=439.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-((6R)-14-acetyloxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0<2,7>.0<4,6>.0<11,16 >]octadec-16-en-6-yl)(1S)ethyl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC32C(C)OC(C)=O)C1 INCHI=InChI=1S/C25H36O5/c1-14(28-15(2)26)25-22(30-25)13-21-19-7-6-17-12-18(29-16(3)27)8-10-23(17,4)20(19)9-11-24(21,25)5/h6,14,18-22H,7-13H2,1-5H3/t14-,18?,19?,20?,21?,22?,23?,24?,25?/m0/s1 INCHIAUX=BYOXXAISBYDIEU-PTITUVKTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113965 SCANS=11531 57.08305 2285.0 82.394272 3079.0 92.374382 3466.0 104.283333 3806.0 130.064407 2614.0 131.669693 2521.0 147.116959 5436.0 147.316574 2602.0 160.695709 2597.0 165.517532 2973.0 185.391953 2958.0 207.863037 2652.0 279.210144 5109.0 311.209778 4071.0 379.224487 22752.0 398.268158 3934.0 439.244965 734712.0 458.738617 2523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113966 PEPMASS=251.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Citrinin///(-)-citrinin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113966 SCANS=11532 58.46349 3034.0 66.890869 2763.0 98.984123 38608.0 104.274727 3635.0 106.832939 3078.0 117.36187 3281.0 118.640602 3923.0 119.085426 4548.0 120.533737 3917.0 123.080276 3980.0 137.096451 19625.0 140.254227 3256.0 147.080322 64081.0 149.060852 3361.0 157.742371 3538.0 159.080368 5462.0 163.075165 6350.0 165.089935 5173.0 177.090195 5282.0 185.375687 4521.0 187.075363 6881.0 189.054092 3797.0 191.069656 67958.0 195.029175 4684.0 205.052979 4005.0 205.085571 131637.0 209.080444 60286.0 215.069733 40147.0 218.056824 16106.0 227.954117 4957.0 233.080505 4461232.0 251.090988 7578149.0 253.094147 4802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113967 PEPMASS=273.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Citrinin///(-)-citrinin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113967 SCANS=11533 80.115967 2134.0 98.68251 2112.0 99.043999 2604.0 112.537308 2775.0 127.318314 2487.0 145.233582 2689.0 195.50621 2458.0 233.610596 2579.0 255.062714 72033.0 273.072968 1087941.0 273.163208 20939.0 291.083862 3380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113968 PEPMASS=249.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citrinin///(-)-citrinin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113968 SCANS=11534 58.991051 18241.0 60.347599 2484.0 60.986481 2686.0 68.99527 34497.0 92.388878 4097.0 101.518089 2355.0 104.29586 2040.0 110.984917 2040.0 112.801086 2087.0 112.98568 535089.0 117.178284 2170.0 118.300499 2641.0 139.588394 2296.0 151.006042 2616.0 152.977982 52021.0 154.97377 344314.0 161.097122 3334.0 177.091995 12553.0 180.972641 4467.0 183.579758 2446.0 196.968323 10376.0 205.08699 91056.0 210.89183 3797.0 231.066559 9476.0 248.960495 19909.0 249.076813 228937.0 388.65802 2591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113969 PEPMASS=655.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5[N+](=O)[O-])CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)40(44)45/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=JRDGRUGBUPIOBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113969 SCANS=11535 66.737518 5586.0 73.945229 4095.0 81.070419 5895.0 83.010536 5200.0 89.486351 3271.0 95.0858 6242.0 102.190804 3616.0 107.085632 4750.0 109.101257 3795.0 110.708389 3478.0 121.101402 3627.0 133.100739 4414.0 148.337036 3806.0 149.132462 3837.0 163.990158 3780.0 189.164597 16736.0 217.157898 7946.0 217.276321 3704.0 279.762238 4009.0 295.902618 3354.0 375.630707 4069.0 595.349915 382700.0 639.326172 3980.0 655.371521 4845389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113970 PEPMASS=633.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5[N+](=O)[O-])CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)40(44)45/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=JRDGRUGBUPIOBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113970 SCANS=11536 50.678539 3995.0 52.142689 3601.0 55.05481 5594.0 56.50613 4166.0 57.07048 4774.0 60.787769 3647.0 62.52739 3655.0 67.05452 18650.0 69.070137 22886.0 71.050072 3919.0 73.949371 3935.0 79.054459 16798.0 80.498749 4245.0 81.06501 6442.0 81.070122 130436.0 83.0495 42776.0 83.085709 21654.0 91.05423 6224.0 92.370934 5507.0 93.070023 40050.0 95.049202 8469.0 95.08564 216109.0 97.064682 8797.0 97.101189 15246.0 105.069969 76681.0 107.049217 5054.0 107.085533 124737.0 109.064659 8558.0 109.093201 6677.0 109.101158 101025.0 111.080238 8868.0 119.085533 171882.0 121.03933 5040.0 121.06472 4400.0 121.101151 147539.0 123.080261 8643.0 123.11676 57199.0 125.095428 3755.0 131.086044 12277.0 133.101044 110679.0 135.080353 30082.0 135.11673 167160.0 137.132675 31594.0 139.05072 27810.0 139.111984 8571.0 143.085266 8000.0 145.100906 30608.0 147.080109 18673.0 147.116592 90753.0 149.0961 104112.0 149.132553 46619.0 157.101349 18658.0 159.080261 4296.0 159.116837 48469.0 161.096085 34265.0 161.132248 98227.0 163.111221 19084.0 163.148239 23742.0 171.116699 23838.0 173.096237 4853.0 173.132477 87073.0 175.11232 26241.0 175.148041 222233.0 177.127121 5323.0 177.163528 79775.0 183.117249 4379.0 185.132248 17908.0 187.148743 38118.0 189.126541 21615.0 189.163605 658203.0 191.1436 4550.0 191.179886 36643.0 193.1604 3723.0 197.132202 5890.0 199.147751 74858.0 201.127792 7778.0 201.163956 37888.0 203.142944 14631.0 203.179504 4553.0 211.149689 15419.0 213.163498 20800.0 215.143204 49857.0 215.179749 16485.0 217.158508 215321.0 219.174896 7932.0 225.164429 6936.0 227.179932 23906.0 229.158325 7907.0 229.195007 18322.0 231.17334 9407.0 233.189392 5355.0 235.170273 28198.0 239.041168 4404.0 239.178879 6869.0 241.194122 6118.0 243.173798 4222.0 243.211334 8949.0 245.18985 26726.0 253.195709 27855.0 255.175461 4538.0 255.209412 7542.0 257.190063 15538.0 267.210022 18385.0 269.192932 4883.0 269.227325 5344.0 271.205383 101042.0 277.178741 38466.0 279.213043 4236.0 283.206177 8349.0 285.220947 8727.0 311.047821 4184.0 323.403778 4317.0 333.253296 5149.0 355.200623 38513.0 389.320587 52348.0 407.330292 121211.0 411.227966 6752.0 437.245728 27716.0 449.23941 4829.0 449.341766 9118.0 467.351624 198115.0 555.347717 13320.0 573.369263 52821.0 633.14624 177063.0 633.389282 5479918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113971 PEPMASS=855.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{6-[(2S)-5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochroman-7-yloxy]-3,4,5-triacet yloxy-2H-3,4,5,6-tetrahydropyran-2-yl}methyl (2E)-3-(4-acetyloxyphenyl)prop-2- enoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1ccc(C=CC(=O)OCC2OC(Oc3cc(OC(C)=O)c4c(c3)OC(c3ccc(OC(C)=O)cc3)CC4=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C42H40O18/c1-21(43)52-29-12-7-27(8-13-29)9-16-37(50)51-20-36-39(55-24(4)46)40(56-25(5)47)41(57-26(6)48)42(60-36)58-31-17-34(54-23(3)45)38-32(49)19-33(59-35(38)18-31)28-10-14-30(15-11-28)53-22(2)44/h7-18,33,36,39-42H,19-20H2,1-6H3/b16-9+/t33-,36?,39?,40?,41?,42?/m0/s1 INCHIAUX=LYRXDBJAJWNPBZ-MEJPHYOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113971 SCANS=11537 60.03756 4392.0 81.033524 5080.0 104.288513 4675.0 109.028198 4481.0 127.039307 4115.0 131.011047 4221.0 147.043777 299129.0 149.020706 7082.0 169.725403 4069.0 189.054062 67190.0 191.031479 38594.0 207.910492 4399.0 209.04187 22232.0 211.037003 5624.0 213.45488 4765.0 229.046722 77129.0 243.02803 6421.0 261.041046 6258.0 315.085846 36805.0 337.067413 61221.0 357.097107 7590.0 379.077728 649370.0 397.08844 99068.0 439.100708 53185.0 489.078735 6128.0 499.119659 144343.0 795.181641 15633.0 813.202393 7901.0 855.209045 3981767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113972 PEPMASS=833.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{6-[(2S)-5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochroman-7-yloxy]-3,4,5-triacet yloxy-2H-3,4,5,6-tetrahydropyran-2-yl}methyl (2E)-3-(4-acetyloxyphenyl)prop-2- enoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1ccc(C=CC(=O)OCC2OC(Oc3cc(OC(C)=O)c4c(c3)OC(c3ccc(OC(C)=O)cc3)CC4=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C42H40O18/c1-21(43)52-29-12-7-27(8-13-29)9-16-37(50)51-20-36-39(55-24(4)46)40(56-25(5)47)41(57-26(6)48)42(60-36)58-31-17-34(54-23(3)45)38-32(49)19-33(59-35(38)18-31)28-10-14-30(15-11-28)53-22(2)44/h7-18,33,36,39-42H,19-20H2,1-6H3/b16-9+/t33-,36?,39?,40?,41?,42?/m0/s1 INCHIAUX=LYRXDBJAJWNPBZ-MEJPHYOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113972 SCANS=11538 58.69434 4444.0 59.54591 3880.0 64.514999 3845.0 72.461113 4173.0 73.953552 4197.0 81.033737 7868.0 85.028572 8429.0 91.054321 16898.0 92.375122 3911.0 106.423767 4038.0 109.028343 56542.0 119.049004 64450.0 127.038918 58285.0 146.036255 6501.0 147.043777 3006543.0 153.017975 27925.0 164.56897 5317.0 169.048752 57350.0 171.02832 6283.0 189.054199 3272255.0 195.029587 4523.0 211.061279 6113.0 211.77684 4459.0 229.070129 4579.0 243.028168 5182.0 273.074677 55701.0 293.912842 5019.0 315.085266 348057.0 326.637665 4613.0 357.09552 39979.0 405.097198 8026.0 417.118103 17871.0 419.115173 6240.0 461.12323 16910.0 465.118408 7444.0 477.138062 739047.0 700.593689 5312.0 791.216614 36707.0 833.2052 8104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113973 PEPMASS=225.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Genipin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(O)C2C(CO)=CCC12 INCHI=InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 INCHIAUX=AZKVWQKMDGGDSV-BCMRRPTOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113973 SCANS=11539 67.018646 2723.0 68.997917 299535.0 71.013763 4748.0 85.029327 21325.0 92.370003 2987.0 101.024467 1434097.0 105.034538 31836.0 107.049744 2544.0 109.029327 5675.0 111.04509 35553.0 112.985817 10986.0 119.050377 12348.0 123.045212 598305.0 127.039719 19135.0 128.821747 2780.0 131.049927 9545.0 133.029465 5234.0 147.045151 178375.0 175.04007 31243.0 193.051178 3057.0 207.066284 217983.0 225.07605 21177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113974 PEPMASS=249.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Genipin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(O)C2C(CO)=CCC12 INCHI=InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 INCHIAUX=AZKVWQKMDGGDSV-BCMRRPTOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113974 SCANS=11540 50.433929 2458.0 56.965279 5153.0 61.144951 2736.0 70.980629 5061.0 84.959877 3033.0 136.973877 15765.0 147.041489 68594.0 154.985062 19954.0 154.999451 3174.0 159.759293 2832.0 167.002762 2924.0 172.995865 4104.0 185.012222 30287.0 188.924042 3383.0 203.022598 80462.0 217.046967 271130.0 226.038895 2724.0 231.062103 33378.0 248.056183 3352.0 249.073074 3846958.0 266.982513 3542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113975 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Genipin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(O)C2C(CO)=CCC12 INCHI=InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 INCHIAUX=AZKVWQKMDGGDSV-BCMRRPTOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113975 SCANS=11541 53.039082 11289.0 55.01833 4989.0 57.83065 2611.0 61.010769 3051.0 61.585819 2808.0 68.997238 3884.0 71.013092 70203.0 71.929764 4117.0 72.937431 3030.0 73.028572 11478.0 77.039146 6122.0 79.021393 17701.0 79.049179 5145.0 79.054451 137349.0 81.033684 34921.0 81.064903 5374.0 81.070107 130049.0 84.959473 3026.0 91.054268 100075.0 93.069923 300662.0 95.049309 5740.0 99.00766 29679.0 101.02314 3241.0 103.054092 99615.0 105.033142 3649.0 105.069817 128638.0 107.049026 75079.0 109.028267 2937.0 109.064957 29437.0 115.053978 4086.0 119.049271 20683.0 119.085213 6543.0 121.064743 1195148.0 131.049103 100828.0 133.064255 35309.0 133.33696 2910.0 134.91954 35637.0 135.080109 6517.0 137.943329 5021.0 139.038742 3228.0 147.043594 27619.0 149.059677 1919269.0 149.943115 6456.0 153.090744 18908.0 155.952988 3786.0 158.035355 6038.0 159.043976 171528.0 163.07489 76250.0 167.053833 5051.0 167.070114 184065.0 167.953613 82236.0 177.054535 1059863.0 181.085846 30556.0 184.969559 12467.0 185.92804 22899.0 185.964249 166470.0 191.07016 367555.0 195.065125 64932.0 203.938171 60320.0 204.02562 4911.0 208.94342 30050.0 208.979752 5406.0 209.080612 474903.0 209.112549 24272.0 211.747375 3064.0 226.953766 46354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113976 PEPMASS=175.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gramine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113976 SCANS=11542 50.154369 2137.0 55.934978 2527.0 66.734833 2117.0 68.849289 2027.0 83.992668 2228.0 84.960007 4424.0 88.021751 19652.0 90.947884 2438.0 92.363091 2513.0 92.949883 2541.0 98.984093 9797.0 104.270409 2571.0 104.74437 2392.0 113.96286 2479.0 123.452789 2182.0 126.955551 2708.0 130.065201 1398893.0 131.084457 2208.0 133.541275 3197.0 134.060089 10551.0 144.966583 2927.0 151.938324 2499.0 174.984955 29318.0 175.08667 51808.0 175.13121 2818.0 187.303467 2954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113977 PEPMASS=593.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kaempferol-7-neohesperidoside CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27?/m0/s1 INCHIAUX=ZEJXENDZTYVXDP-UFJJLZRISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113977 SCANS=11543 55.173111 3751.0 61.29631 3750.0 65.002983 7148.0 73.971809 4559.0 83.01355 6638.0 92.401787 3685.0 104.312843 5834.0 107.013817 28802.0 136.246124 3785.0 151.003662 203180.0 169.014496 16567.0 193.014038 4338.0 213.056396 5995.0 227.036362 5647.0 229.050903 5283.0 241.050964 16850.0 242.588257 4114.0 255.030472 9084.0 256.037445 7612.0 257.044739 52437.0 269.046844 6828.0 284.032593 619110.0 285.040436 6210351.0 297.039917 6813.0 327.051147 116201.0 345.349243 3915.0 387.070221 33610.0 429.081787 47304.0 447.093384 25882.0 459.114807 7826.0 473.1091 65681.0 593.151611 6212039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113978 PEPMASS=595.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Kaempferol-7-neohesperidoside CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27?/m0/s1 INCHIAUX=ZEJXENDZTYVXDP-UFJJLZRISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113978 SCANS=11544 51.502079 3059.0 57.033829 5919.0 57.198711 3142.0 57.27092 2758.0 66.743141 2954.0 71.045708 3851.0 71.049522 74280.0 73.028793 3201.0 75.044052 19011.0 81.067757 2950.0 83.048897 3912.0 85.02861 172009.0 88.633011 3170.0 92.3759 3748.0 97.02845 4557.0 121.028587 12790.0 127.038597 4322.0 129.05452 94541.0 145.050064 5978.0 147.065231 44145.0 163.060242 4119.0 212.174286 4378.0 255.084091 4053.0 287.054596 3430290.0 329.066254 5695.0 353.062927 3792.0 433.113617 5347.0 449.10733 162879.0 564.696594 3709.0 595.165039 337985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113979 PEPMASS=639.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kaempferol-7-neohesperidoside CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27?/m0/s1 INCHIAUX=ZEJXENDZTYVXDP-UFJJLZRISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113979 SCANS=11545 72.046127 2726.0 73.965797 3308.0 82.412323 3884.0 92.392502 3862.0 118.67205 3697.0 128.574661 3590.0 151.003571 6380.0 233.264328 2932.0 253.999268 3249.0 284.033813 23867.0 285.04068 260688.0 402.071747 2778.0 406.37439 2921.0 419.977936 3378.0 559.219421 3343.0 593.15155 441751.0 621.118225 12703.0 646.648499 2989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113980 PEPMASS=617.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Kaempferol-7-neohesperidoside CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27?/m0/s1 INCHIAUX=ZEJXENDZTYVXDP-UFJJLZRISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113980 SCANS=11546 57.392262 3051.0 185.042099 3628.0 248.628784 3294.0 286.039032 3350.0 309.036713 23917.0 331.100342 63038.0 345.02713 23992.0 357.065063 3381.0 363.03952 3871.0 364.829987 3103.0 420.363159 3200.0 471.091431 5950.0 523.652832 3854.0 617.146057 1663418.0 634.871399 3025.0 635.127625 42872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113981 PEPMASS=440.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2C)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-9-8-15(23)11-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=LVJGYLACSJJZRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113981 SCANS=11547 66.740997 3239.0 78.843147 2345.0 82.395607 2419.0 104.281387 3242.0 118.652382 2832.0 124.056358 2998.0 130.066528 5737.0 132.04512 4393.0 144.045532 21270.0 157.966995 2961.0 158.048218 3294.0 158.061264 12814.0 160.040878 13509.0 176.071304 6154.0 184.039703 4429.0 199.123169 43632.0 201.10408 5497.0 213.103134 25148.0 220.630875 2779.0 229.098648 13975.0 235.926468 11477.0 243.114105 11694.0 245.094391 3028.0 266.131287 2732.0 269.093262 4816.0 275.103271 4395.0 281.344635 2696.0 309.10434 17879.0 394.15683 421455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113982 PEPMASS=394.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2C)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-9-8-15(23)11-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=LVJGYLACSJJZRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113982 SCANS=11548 58.491459 2463.0 59.013481 5123.0 65.726402 2551.0 73.985237 2563.0 74.985962 2709.0 78.346222 3337.0 83.217407 2536.0 88.143044 2685.0 92.050323 12681.0 104.279617 3276.0 115.055 5139.0 116.050308 21810.0 124.056808 38047.0 128.050537 81420.0 130.066193 117411.0 132.045364 33574.0 142.066086 11038.0 144.04541 134676.0 144.081619 3834.0 150.035812 5096.0 156.069565 23340.0 157.07692 17684.0 158.048111 73349.0 158.061234 120224.0 160.040375 146268.0 172.04039 15226.0 174.055618 5111.0 176.071594 71631.0 183.093674 3951.0 184.040222 40269.0 197.108231 36584.0 199.124023 280734.0 200.109238 3171.0 201.10321 115754.0 202.051041 29509.0 210.077835 4177.0 213.103256 185666.0 215.119492 38981.0 225.103806 4265.0 227.082275 3715.0 229.098145 185121.0 229.124054 6361.0 231.113892 6113.0 243.086761 5483.0 243.113846 98103.0 245.092789 103575.0 269.092957 65268.0 275.103821 120715.0 287.104614 5351.0 309.104279 385574.0 330.333954 2705.0 353.09668 4581.0 394.156982 1757843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113983 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2C)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-9-8-15(23)11-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=LVJGYLACSJJZRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113983 SCANS=11549 59.320068 2296.0 92.366493 3536.0 109.72435 2831.0 130.064819 28305.0 144.042999 3184.0 146.059784 20858.0 158.05986 38943.0 166.140411 2694.0 185.048676 2793.0 186.032837 3035.0 186.054352 4126.0 196.017029 12673.0 201.064926 3987.0 210.38205 5011.0 210.696442 2889.0 223.901428 2307.0 231.111969 55529.0 243.112198 244662.0 269.015015 11060.0 271.106964 819492.0 284.136444 2851.0 396.034912 21267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113984 PEPMASS=418.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2C)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-9-8-15(23)11-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=LVJGYLACSJJZRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113984 SCANS=11550 56.186668 2562.0 65.537552 2648.0 67.108299 2992.0 73.93972 3631.0 82.383881 2672.0 92.361557 3461.0 104.267868 3659.0 118.57975 2865.0 141.141556 3238.0 271.106628 3346.0 348.800964 3320.0 418.15274 2539276.0 436.164215 3519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113985 PEPMASS=455.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dichlorophenyl)-2-(purin-6-ylthiomethyl)-3-hydroquinazolin-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc(CSc2ncnc3[nH]cnc23)n1-c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C20H12Cl2N6OS/c21-13-6-5-11(7-14(13)22)28-16(27-15-4-2-1-3-12(15)20(28)29)8-30-19-17-18(24-9-23-17)25-10-26-19/h1-7,9-10H,8H2,(H,23,24,25,26) INCHIAUX=QBVSZUQSCUIFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113985 SCANS=11551 58.620392 2986.0 61.337742 3659.0 63.44846 3454.0 73.947327 3628.0 86.89653 3951.0 101.288521 3679.0 104.276878 4349.0 106.039673 13819.0 111.000511 4844.0 112.620163 3347.0 119.41629 3396.0 120.044067 32675.0 121.050713 781105.0 124.050484 16186.0 133.050873 21792.0 134.058792 34369.0 151.062088 4889.0 152.033218 14885.0 153.022827 16437.0 161.046066 5561.0 162.000549 7721.0 165.022736 1013443.0 167.810715 3582.0 199.965912 66597.0 203.02713 14075.0 233.070801 19818.0 238.072983 6140.0 253.002426 6309.0 263.015045 5993.0 266.049225 4835.0 267.03241 4706.0 268.037598 28850.0 275.995758 142046.0 277.002777 6193.0 277.083893 17931.0 278.092133 5172.0 284.016571 17027.0 288.992126 216701.0 291.007874 738557.0 294.043793 109597.0 294.078308 5674.0 300.993652 7988.0 302.000031 350757.0 303.00766 147521.0 303.045197 6346.0 304.016937 29071.0 320.963318 6798.0 334.979492 4112.0 345.997253 27163.0 378.030243 17372.0 385.058685 20050.0 386.065918 58035.0 387.072571 24120.0 416.311768 3710.0 421.034882 155550.0 421.979279 7653.0 422.042999 187967.0 432.541138 3725.0 455.023254 6604621.0 457.542572 4577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113986 PEPMASS=453.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dichlorophenyl)-2-(purin-6-ylthiomethyl)-3-hydroquinazolin-4-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc(CSc2ncnc3[nH]cnc23)n1-c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C20H12Cl2N6OS/c21-13-6-5-11(7-14(13)22)28-16(27-15-4-2-1-3-12(15)20(28)29)8-30-19-17-18(24-9-23-17)25-10-26-19/h1-7,9-10H,8H2,(H,23,24,25,26) INCHIAUX=QBVSZUQSCUIFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113986 SCANS=11552 52.93187 4043.0 55.434158 3061.0 100.038727 3263.0 112.985619 142249.0 117.020576 23133.0 136.231476 3282.0 145.286972 4592.0 150.000687 489675.0 151.008423 42945.0 159.972473 39591.0 163.008713 147620.0 177.012909 25724.0 180.973251 53649.0 185.417496 4175.0 236.059036 14839.0 248.960785 96564.0 248.989151 4639.0 249.065735 12853.0 250.001007 2941.0 259.051025 6135.0 260.057953 4949.0 275.069092 18857.0 276.076782 2096927.0 292.030121 146174.0 300.994873 13585.0 307.040436 5888.0 316.948578 58989.0 381.058075 4668.0 384.936768 16928.0 417.03299 7769.0 419.023712 13901.0 453.01059 2643811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113987 PEPMASS=355.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-1-{[2-(4-methylphenoxy)ethoxy]methyl}-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCOCn2cc(Br)c(O)nc2=O)cc1 INCHI=InChI=1S/C14H15BrN2O4/c1-10-2-4-11(5-3-10)21-7-6-20-9-17-8-12(15)13(18)16-14(17)19/h2-5,8H,6-7,9H2,1H3,(H,16,18,19) INCHIAUX=RJAHLSXSRQXGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113987 SCANS=11553 53.118809 2745.0 55.16489 2627.0 57.277981 2896.0 67.894203 3375.0 91.053879 25174.0 92.385239 2787.0 93.069939 5359.0 105.069778 23347.0 107.085403 60119.0 107.849838 3094.0 117.069649 13009.0 119.085426 165218.0 121.064636 183924.0 122.072701 3622.0 123.112793 2717.0 135.06813 6274.0 135.080307 422641.0 147.080353 1448467.0 150.011749 2718.0 159.938934 18757.0 165.090912 1519985.0 168.955933 2576.0 173.918442 15524.0 178.631622 2705.0 180.245132 3095.0 190.944855 396188.0 202.944519 6854.0 301.174347 3261.0 308.898956 11468.0 331.916748 12375.0 355.027985 55782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113988 PEPMASS=353.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-bromo-1-{[2-(4-methylphenoxy)ethoxy]methyl}-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCOCn2cc(Br)c(O)nc2=O)cc1 INCHI=InChI=1S/C14H15BrN2O4/c1-10-2-4-11(5-3-10)21-7-6-20-9-17-8-12(15)13(18)16-14(17)19/h2-5,8H,6-7,9H2,1H3,(H,16,18,19) INCHIAUX=RJAHLSXSRQXGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113988 SCANS=11554 66.764633 2414.0 78.918701 11908.0 81.39817 2216.0 86.441429 2505.0 91.127892 2243.0 102.948463 4621.0 107.050194 9958.0 110.791161 2326.0 111.006706 2433.0 118.694267 2778.0 136.258942 2747.0 146.938568 14955.0 148.957001 2673.0 190.928757 13523.0 216.944656 5274.0 218.866318 2513.0 262.860291 2930.0 280.868042 2974.0 284.931152 4112.0 316.855377 2434.0 332.978149 3457.0 342.86615 2777.0 353.014343 537215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113989 PEPMASS=149.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=TNP00191 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1ccc(O)c(C#N)c1=O INCHI=InChI=1S/C7H6N2O2/c1-9-3-2-6(10)5(4-8)7(9)11/h2-3,10H,1H3 INCHIAUX=JOTXKBDAQVLFAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113989 SCANS=11555 52.305271 2498.0 58.390171 3217.0 65.998283 5277850.0 81.714439 3121.0 92.014 3558.0 105.04599 22103.0 114.199348 3068.0 118.651863 4795.0 149.035721 4703071.0 154.776535 2887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113990 PEPMASS=151.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TNP00191 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1ccc(O)c(C#N)c1=O INCHI=InChI=1S/C7H6N2O2/c1-9-3-2-6(10)5(4-8)7(9)11/h2-3,10H,1H3 INCHIAUX=JOTXKBDAQVLFAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113990 SCANS=11556 56.96526 6381.0 61.011089 88478.0 62.01873 4157.0 62.754631 2947.0 68.013496 16321.0 70.958504 20012.0 70.961983 2672.0 71.929489 13759.0 72.9375 19828.0 73.04718 31974.0 79.021698 8991.0 82.02887 10054.0 84.044579 120055.0 90.947884 16680.0 91.057579 44541.0 96.044144 4760.0 108.044197 9681.0 108.665787 2579.0 120.940567 15144.0 123.055183 5580.0 124.039223 13123.0 126.054733 2807.0 128.01889 10507.0 135.927536 10817.0 136.037582 2521.0 138.951248 5477.0 150.951248 41714.0 151.050171 5141315.0 153.937912 3178.0 168.961792 19437.0 169.035446 4129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113991 PEPMASS=173.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TNP00191 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1ccc(O)c(C#N)c1=O INCHI=InChI=1S/C7H6N2O2/c1-9-3-2-6(10)5(4-8)7(9)11/h2-3,10H,1H3 INCHIAUX=JOTXKBDAQVLFAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113991 SCANS=11557 61.01091 2408.0 63.998032 3952.0 73.944656 2652.0 79.021538 188989.0 80.024712 2076.0 81.235741 2188.0 82.387283 2823.0 89.140617 2387.0 94.21064 2528.0 113.012573 9973.0 118.943336 2422.0 119.950737 3776.0 122.01812 44882.0 125.963783 3228.0 131.023087 8898.0 131.950867 2906.0 135.502869 13607.0 140.952133 2759.0 143.014404 41505.0 144.508255 34328.0 149.961823 9850.0 152.019943 49250.0 153.512543 2173.0 173.030899 24831.0 173.078461 120957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113992 PEPMASS=367.214 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-cyclohex-1-enyl-2-azabut-1-enyl)-2-[8-((1E)-4-cyclohex-1-enyl-2-azab ut-1-enyl)-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-( methylethyl)naphthalene-1,6,7-triol CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCC3=CCCCC3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCC3=CCCCC3)c2c1O INCHI=InChI=1S/C46H56N2O6/c1-25(2)35-31-21-27(5)37(43(51)39(31)33(41(49)45(35)53)23-47-19-17-29-13-9-7-10-14-29)38-28(6)22-32-36(26(3)4)46(54)42(50)34(40(32)44(38)52)24-48-20-18-30-15-11-8-12-16-30/h13,15,21-26,49-54H,7-12,14,16-20H2,1-6H3/b47-23+,48-24+ INCHIAUX=WHTFMDSWOMRPEZ-AXITZHBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113992 SCANS=11558 53.638378 2888.0 55.054489 4374.0 57.07 3097.0 65.038773 5092.0 67.054558 421911.0 68.057426 4565.0 69.069931 7604.0 79.054207 6488.0 81.070107 66292.0 82.411903 4717.0 83.06604 3129.0 83.085381 5001.0 104.299057 2965.0 107.085258 5347.0 109.101028 248281.0 110.104103 6169.0 113.244324 3034.0 122.096237 4868.0 124.111839 12252.0 126.127289 12116.0 129.987457 6129.0 162.997818 3757.0 196.444382 3155.0 222.891312 2867.0 227.06987 4893.0 233.603485 3460.0 235.583252 3466.0 242.092972 42927.0 243.09996 13646.0 247.599335 3939.0 249.093658 6042.0 256.606384 170845.0 257.107849 21284.0 257.61441 23627.0 265.119293 17978.0 269.614105 7290.0 271.119659 593286.0 271.621704 77148.0 304.149811 4013.0 304.651306 26422.0 305.154236 7264.0 305.660522 14511.0 319.16629 607774.0 319.668091 113160.0 320.171173 4193.0 350.210815 5597.0 359.701447 19798.0 366.205811 4463.0 366.709229 16354.0 367.213318 4686052.0 367.714905 1107136.0 468.158386 3918.0 473.194824 13334.0 483.178986 401976.0 484.180878 61746.0 485.192841 37642.0 500.205383 122748.0 501.208954 18358.0 512.206421 38640.0 513.21106 4144.0 532.53595 3967.0 579.273132 4228.0 608.298706 31132.0 609.302734 12900.0 610.318298 3667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113993 PEPMASS=733.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-cyclohex-1-enyl-2-azabut-1-enyl)-2-[8-((1E)-4-cyclohex-1-enyl-2-azab ut-1-enyl)-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-( methylethyl)naphthalene-1,6,7-triol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCC3=CCCCC3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCC3=CCCCC3)c2c1O INCHI=InChI=1S/C46H56N2O6/c1-25(2)35-31-21-27(5)37(43(51)39(31)33(41(49)45(35)53)23-47-19-17-29-13-9-7-10-14-29)38-28(6)22-32-36(26(3)4)46(54)42(50)34(40(32)44(38)52)24-48-20-18-30-15-11-8-12-16-30/h13,15,21-26,49-54H,7-12,14,16-20H2,1-6H3/b47-23+,48-24+ INCHIAUX=WHTFMDSWOMRPEZ-AXITZHBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113993 SCANS=11559 51.312851 2941.0 55.16674 3213.0 65.925797 3344.0 66.75074 3983.0 67.054588 28341.0 82.406807 4369.0 82.651337 3315.0 98.708214 3209.0 104.301743 3324.0 109.100853 23554.0 115.039062 3284.0 124.111488 8301.0 126.127876 33527.0 129.986816 3906.0 136.228363 3620.0 144.208435 3308.0 243.102554 4243.0 468.156097 20130.0 470.163574 4897.0 483.17926 681594.0 485.194214 122039.0 497.189423 6136.0 500.20578 14641.0 505.223572 3962.0 512.205139 100100.0 514.221741 4887.0 579.272522 37141.0 608.2995 1243150.0 733.418274 752922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113994 PEPMASS=406.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carb oxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1 INCHI=InChI=1S/C16H12Cl2F3N3O2/c17-9-4-3-8(6-10(9)18)11-7-13(16(19,20)21)23-15(22-11)24-5-1-2-12(24)14(25)26/h3-4,6-7,12H,1-2,5H2,(H,25,26) INCHIAUX=ZLTJKENLHFHCGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113994 SCANS=11560 82.40303 3156.0 91.189003 2774.0 92.38266 3588.0 94.959793 2876.0 104.291428 3563.0 114.500122 2878.0 118.662354 3080.0 136.219238 3112.0 185.413452 3102.0 208.013458 14966.0 308.980804 4906.0 325.057129 4992.0 329.99411 32155.0 340.019318 12392.0 358.015747 4188.0 360.026794 3088071.0 406.032166 2025119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113995 PEPMASS=404.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carb oxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1 INCHI=InChI=1S/C16H12Cl2F3N3O2/c17-9-4-3-8(6-10(9)18)11-7-13(16(19,20)21)23-15(22-11)24-5-1-2-12(24)14(25)26/h3-4,6-7,12H,1-2,5H2,(H,25,26) INCHIAUX=ZLTJKENLHFHCGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113995 SCANS=11561 68.994461 28351.0 68.999046 3861.0 69.038383 2429.0 77.488457 2426.0 77.532982 2312.0 94.38311 2646.0 104.310959 3068.0 108.005577 2640.0 111.033173 2713.0 120.006447 24646.0 136.241898 3455.0 152.219849 2471.0 155.132736 2558.0 155.825745 3094.0 162.552216 2600.0 169.956009 4086.0 220.967865 50370.0 229.240417 2634.0 250.957626 16824.0 263.959412 11384.0 270.963013 3683.0 290.02536 21646.0 290.96933 23446.0 291.980652 4485.0 292.962372 230018.0 298.436432 2726.0 306.016907 3935.0 306.903992 3058.0 306.965515 107510.0 308.98114 108722.0 311.989594 12498.0 314.310822 3146.0 320.014862 5526.0 321.976227 23123.0 324.051605 32879.0 331.996826 22012.0 340.021759 627504.0 346.015625 3349.0 358.012634 15594.0 359.020386 24849.0 360.028442 408612.0 392.019531 4309.0 404.01828 572391.0 411.380341 2923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113996 PEPMASS=450.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carb oxylic acid CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1 INCHI=InChI=1S/C16H12Cl2F3N3O2/c17-9-4-3-8(6-10(9)18)11-7-13(16(19,20)21)23-15(22-11)24-5-1-2-12(24)14(25)26/h3-4,6-7,12H,1-2,5H2,(H,25,26) INCHIAUX=ZLTJKENLHFHCGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113996 SCANS=11562 60.5508 2437.0 72.725693 2132.0 73.971199 2483.0 104.315376 2168.0 112.006104 2658.0 118.683899 2923.0 211.33197 3219.0 211.352234 3728.0 404.019501 4600.0 449.979797 4498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113997 PEPMASS=468.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=NHZVGDFKDVIRCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113997 SCANS=11563 66.360764 2904.0 70.029518 3260.0 78.426323 3037.0 78.918579 53146.0 81.563713 3235.0 82.272537 3376.0 82.418518 3122.0 86.024246 3029.0 86.060944 190882.0 90.785896 3313.0 91.639153 3487.0 115.122688 3010.0 116.050423 4321.0 117.927322 3024.0 128.050674 134179.0 130.065872 21513.0 131.038528 4162.0 132.046249 4173.0 136.237122 3334.0 139.220123 3123.0 144.0457 33100.0 156.045425 28283.0 156.082047 6069.0 157.053436 116997.0 158.024948 17815.0 158.061142 91782.0 169.961212 108266.0 172.040817 63065.0 174.056091 53919.0 176.035263 15868.0 184.040512 364284.0 185.048431 39217.0 186.05629 3082.0 202.032898 4965.0 202.050644 36276.0 228.10231 13768.0 229.098206 49253.0 243.113541 72637.0 245.093597 5290.0 257.061859 5883.0 257.093323 279276.0 271.108948 387623.0 273.088196 80520.0 297.088104 292751.0 297.127106 6178.0 468.056671 3387751.0 560.625977 4214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113998 PEPMASS=470.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=NHZVGDFKDVIRCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113998 SCANS=11564 81.896912 2344.0 92.377663 3810.0 100.075417 21398.0 104.288788 2931.0 114.05484 17089.0 136.211746 2766.0 183.045135 2700.0 185.441086 2976.0 186.054794 18766.0 227.117905 3751.0 243.112976 3690.0 259.1073 60682.0 271.1073 307884.0 297.780792 3052.0 299.102203 933562.0 312.134308 6148.0 470.074127 10325.0 471.696045 2866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010113999 PEPMASS=514.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=NHZVGDFKDVIRCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010113999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010113999 SCANS=11565 63.11124 2569.0 66.75502 3055.0 73.969131 2397.0 82.41404 2927.0 85.403381 2441.0 86.060867 3639.0 128.050461 3141.0 132.012695 2751.0 136.237411 3356.0 136.297852 2673.0 184.040726 10373.0 184.755508 2533.0 207.005615 2712.0 230.121887 2657.0 271.108185 4589.0 329.579346 3249.0 424.921509 2664.0 467.987335 4947.0 468.056366 102349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114000 PEPMASS=492.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=NHZVGDFKDVIRCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114000 SCANS=11566 66.742439 3385.0 70.45282 2765.0 70.71946 2450.0 70.776253 2411.0 78.036072 2537.0 82.396744 2897.0 99.013008 3162.0 101.894096 3062.0 146.368912 2880.0 271.107666 6060.0 406.997162 3886.0 451.101379 3433.0 491.543915 12169.0 492.052399 1697693.0 500.546906 5057.0 501.046112 3880.0 510.070374 3244.0 512.058777 6054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114001 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GLUTARIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)O INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114001 SCANS=11567 60.530392 15430.0 69.034286 438634.0 76.414902 13461.0 87.044983 4807889.0 99.270981 14559.0 113.024307 459337.0 131.034882 1008342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114002 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GLUTARIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)O INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114002 SCANS=11568 52.032249 11087.0 54.668629 12551.0 58.24538 13017.0 60.553322 11455.0 66.758018 12255.0 69.034332 306317.0 75.57283 13710.0 81.178177 12705.0 87.045174 2859875.0 113.024673 248608.0 115.762077 12976.0 118.680893 11687.0 131.035217 577581.0 131.071075 13783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114003 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GLUTARIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)O INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114003 SCANS=11569 52.989071 5323.0 62.372379 4718.0 69.034264 148753.0 76.27961 5747.0 82.404694 5479.0 87.045052 1338885.0 113.024513 115124.0 129.503326 6897.0 131.034988 228713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114004 PEPMASS=115.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GLUTARIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)O INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114004 SCANS=11570 55.0186 4553.0 55.46196 2114.0 56.965382 22996.0 57.935661 11508.0 61.50948 2013.0 62.29932 2181.0 62.45174 2705.0 65.577911 2070.0 67.510643 4153.0 72.937958 9444.0 73.930397 15565.0 73.938454 9778.0 76.515602 2459.0 82.401093 2161.0 84.541367 2613.0 87.044548 182461.0 91.948891 3354.0 92.382202 3674.0 97.991249 2992.0 115.03949 2551.0 124.363312 2790.0 172.255051 2348.0 176.128174 2092.0 178.35022 2181.0 189.006775 2341.0 193.31163 2465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114005 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114005 SCANS=11571 55.054691 12180.0 57.070389 3405.0 58.03912 2624.0 59.787411 3205.0 67.054543 16217.0 69.070236 32848.0 71.229721 2885.0 73.946213 5502.0 79.054527 6280.0 81.065666 3464.0 81.070236 75456.0 83.085632 22116.0 91.054199 6256.0 93.070152 33716.0 95.085648 212947.0 97.10112 20378.0 104.27623 3540.0 105.070091 30234.0 107.085541 88038.0 109.101212 134807.0 109.109619 5770.0 111.080757 2958.0 111.116928 3795.0 116.430969 2930.0 119.085564 93400.0 121.101227 113203.0 123.116959 75002.0 133.08989 4178.0 133.101151 84618.0 135.116837 92622.0 137.132339 56150.0 145.101517 13723.0 147.116882 82487.0 149.132507 119398.0 151.148392 4271.0 153.090546 21705.0 159.116821 14735.0 161.132553 51182.0 163.074814 3251.0 163.148026 108118.0 165.091125 6165.0 165.162903 3546.0 167.107925 9309.0 173.132324 14065.0 175.14798 46929.0 177.089584 3549.0 177.163788 72382.0 179.106201 5392.0 179.179825 5609.0 187.14772 15609.0 189.163742 184543.0 191.179337 679851.0 193.121399 4221.0 194.968445 3099.0 201.163696 49099.0 203.179459 445723.0 205.195053 227572.0 205.217285 5258.0 213.163666 5421.0 215.179871 54374.0 217.194839 80475.0 219.210663 6109.0 221.153275 7129.0 221.190353 19154.0 223.169998 4132.0 229.157486 3785.0 229.195267 15060.0 231.172775 9234.0 231.210953 39382.0 235.168839 48866.0 241.195023 7274.0 243.210709 26355.0 245.226303 28846.0 247.169357 96584.0 249.184769 164354.0 255.211777 6734.0 257.225861 5418.0 259.172852 3912.0 261.18454 86166.0 263.201263 5312.0 269.22644 17679.0 273.18576 4781.0 275.200226 18271.0 277.215393 5185.0 287.199127 7363.0 289.21637 17386.0 297.257294 21096.0 301.215393 18216.0 303.230377 4988.0 315.230743 24711.0 351.306244 4955.0 355.263062 4864.0 369.280243 4947.0 393.350464 98192.0 421.344604 22131.0 439.356598 1095531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114006 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114006 SCANS=11572 51.799889 2948.0 55.0546 5617.0 57.070358 3476.0 64.055817 2743.0 66.746483 3676.0 67.054604 5061.0 69.070137 21173.0 69.265007 2551.0 79.054581 4410.0 81.070053 43923.0 83.085579 13019.0 92.37957 3262.0 93.069908 26422.0 95.085571 128909.0 96.300346 3267.0 97.101059 12597.0 98.004799 2836.0 105.069641 17935.0 107.085457 56621.0 109.101067 87728.0 118.66011 3474.0 119.085426 68826.0 121.101059 70158.0 123.116676 40828.0 133.101089 54853.0 135.116776 66315.0 136.219788 3342.0 137.132187 27836.0 139.07457 4601.0 145.102036 8072.0 147.116623 52363.0 149.13237 68455.0 151.07576 3369.0 153.09082 17267.0 159.116226 11799.0 161.132355 36648.0 163.147888 72334.0 167.10585 4874.0 173.132812 6280.0 175.148087 35947.0 177.163437 47569.0 179.107712 4070.0 179.179092 5018.0 187.147812 14231.0 189.163544 137618.0 191.179184 511183.0 193.122986 3492.0 201.163361 28670.0 203.179245 337665.0 205.194855 140432.0 207.173355 5408.0 213.163193 3261.0 215.179413 26504.0 217.19487 61483.0 219.20845 3511.0 220.641891 2636.0 221.152466 11194.0 221.189255 11372.0 229.194748 15818.0 231.173782 11342.0 231.210327 25183.0 232.093246 3475.0 235.169098 30709.0 243.208939 5860.0 245.225403 20160.0 247.168655 56397.0 249.184555 143618.0 249.21376 4756.0 255.209808 3854.0 261.184875 46238.0 263.201721 4193.0 269.225067 5107.0 271.238434 3723.0 273.183289 3374.0 275.199615 10689.0 289.215057 11787.0 297.257935 5731.0 301.215607 10948.0 303.227844 3068.0 342.17923 2879.0 348.985046 3111.0 369.27829 4757.0 393.350494 76201.0 421.34848 12159.0 439.356262 837476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114007 PEPMASS=457.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114007 SCANS=11573 54.065159 2566.0 67.054863 2644.0 71.962128 2540.0 81.070297 11237.0 82.389351 2816.0 83.086113 2652.0 85.157539 2781.0 85.744186 2892.0 92.368172 3040.0 93.070099 4925.0 95.085587 50204.0 105.069611 2826.0 107.085487 18513.0 109.101257 24616.0 119.085762 6176.0 121.101738 21633.0 123.116722 6487.0 133.101334 5226.0 135.116867 18831.0 137.132919 3417.0 147.116592 9698.0 149.132309 18206.0 159.116119 5111.0 161.132812 3745.0 163.148087 43882.0 173.131882 4333.0 175.148193 12968.0 177.164246 14969.0 179.143158 4641.0 187.147964 4803.0 189.163696 29972.0 191.17955 38581.0 195.650436 2629.0 203.179184 47479.0 205.195145 18546.0 207.174347 11376.0 215.179947 4282.0 217.194351 4713.0 221.190308 10691.0 231.210983 17478.0 235.169937 2997.0 238.568268 2452.0 249.185028 4648.0 273.097992 2981.0 297.257416 13897.0 315.267517 10777.0 342.846832 2592.0 368.715759 2470.0 393.35376 20581.0 411.361816 421099.0 439.356232 50609.0 457.290894 11994.0 457.366943 116278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114008 PEPMASS=457.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114008 SCANS=11574 51.168598 2370.0 66.741318 2564.0 69.070084 3960.0 71.604851 2966.0 73.951118 3033.0 74.538986 2873.0 81.070236 20047.0 92.886223 2805.0 93.069733 10466.0 95.085617 75007.0 95.092041 4490.0 104.28289 2536.0 105.070267 4127.0 107.085426 27771.0 109.101196 35483.0 119.085602 11338.0 121.100998 37433.0 123.116707 13798.0 133.101074 17389.0 135.116699 29594.0 137.13179 3986.0 147.117096 14481.0 149.132599 25859.0 161.131805 19098.0 163.14798 79992.0 172.605606 2784.0 173.131699 4490.0 175.147888 13653.0 177.163727 29848.0 179.143158 5522.0 186.20314 3120.0 187.147476 13399.0 189.163559 43906.0 191.179138 53988.0 201.163788 5705.0 203.179245 57899.0 205.194656 20780.0 207.174606 15830.0 215.177414 3673.0 217.194977 13039.0 219.209335 5062.0 221.189804 13536.0 229.195786 3004.0 231.210068 21167.0 233.190475 4530.0 235.168304 3996.0 248.734192 2880.0 249.184189 10371.0 297.255859 19863.0 315.267548 4216.0 341.280273 3514.0 343.252777 2977.0 393.349976 22563.0 411.361359 610334.0 439.356049 95045.0 457.225342 4905.0 457.309387 9490.0 457.367523 194269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114009 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114009 SCANS=11575 56.134979 2455.0 60.54137 2868.0 72.225143 2317.0 73.565521 2350.0 82.403923 3361.0 191.003738 2597.0 208.292343 14912.0 455.353607 1410352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114010 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114010 SCANS=11576 78.171959 2612.0 80.713409 2344.0 82.406464 2511.0 92.384193 3440.0 110.403648 2646.0 112.985367 3074.0 134.310638 2634.0 148.923004 2553.0 149.188583 2440.0 231.889175 2564.0 243.864441 2876.0 346.481079 2682.0 455.353424 1542509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114011 PEPMASS=501.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114011 SCANS=11577 51.605869 2427.0 75.046883 2956.0 77.751099 2996.0 106.570602 2324.0 126.046806 2523.0 128.96106 3163.0 157.988922 3357.0 158.071625 2637.0 223.035767 2643.0 311.226379 2726.0 455.354004 14663.0 504.989471 2673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114012 PEPMASS=136.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-hydro-3H-1,2,3-triazolo[5,4-d]pyrimidin-7-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]nnc12 INCHI=InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10) INCHIAUX=OEEYCNOOAHGFHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114012 SCANS=11578 50.068722 3052.0 64.876778 2744.0 65.014221 2564289.0 65.998192 10076.0 81.009247 18580.0 92.378166 3502.0 107.012482 4680.0 108.020447 45775.0 126.030853 6018.0 135.610764 3951.0 135.894791 17314.0 136.026459 3903245.0 136.443695 3871.0 136.891464 12541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114013 PEPMASS=138.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-hydro-3H-1,2,3-triazolo[5,4-d]pyrimidin-7-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]nnc12 INCHI=InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10) INCHIAUX=OEEYCNOOAHGFHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114013 SCANS=11579 55.029491 19622.0 56.965099 20378.0 58.98811 3758.0 61.010811 3981.0 62.015671 3480.0 62.018879 64672.0 63.02198 2632.0 63.997841 4379.0 64.014641 5464.0 66.735252 3211.0 67.029472 178340.0 67.993309 10948.0 69.486603 4695.0 70.485184 2370.0 71.929611 3006.0 72.937263 4112.0 73.670471 2864.0 73.943977 2399.0 74.9758 3724.0 76.998497 67719.0 77.996277 32734.0 78.013382 2424.0 79.021477 30012.0 81.017159 3724.0 82.040077 28046.0 82.386482 3010.0 83.023903 4757.0 86.0037 133359.0 86.009628 4530.0 86.505081 13114.0 86.995773 3481.0 87.001617 71204.0 88.506477 4939.0 89.395782 2138.0 89.979332 2322.0 90.482841 11857.0 90.947723 2629.0 91.48082 29787.0 92.368553 3748.0 95.009003 35793.0 95.742752 2695.0 96.006691 15044.0 97.511261 5946.0 97.994331 25975.0 98.495857 10391.0 98.509354 3906.0 98.992271 49354.0 99.011108 13163.0 99.480614 5817.0 99.488152 178344.0 99.982643 3884.0 99.989372 37498.0 100.485924 289596.0 100.986763 5429.0 104.273361 3020.0 106.999863 271202.0 107.501244 53725.0 107.997612 464273.0 108.015793 47244.0 108.493279 393074.0 108.516853 4355.0 108.987007 8660.0 108.994698 68806.0 109.491241 701251.0 109.992531 24225.0 110.026443 4050.0 110.034698 73958.0 110.995888 16806.0 111.496887 2681.0 111.993889 21705.0 114.985901 16094.0 115.486702 4164.0 116.005173 440224.0 116.479362 2956.0 116.506477 129706.0 117.002922 799302.0 117.497101 59352.0 117.999443 16847.0 118.496513 108653.0 118.507767 18387.0 118.637306 2958.0 119.008797 4099.0 119.505836 33712.0 119.524132 2793.0 120.001518 28031.0 120.502342 3981.0 120.511543 4345.0 120.999199 54836.0 121.500702 6024.0 121.509697 5934.0 123.991226 5666.0 125.010353 27693.0 125.511391 4572.0 126.008072 47046.0 126.508698 2738.0 127.513077 23580.0 128.013687 5268.0 128.510956 51070.0 129.021378 13353.0 129.51651 13075.0 130.00528 3605.0 130.045181 2490.0 130.505798 14159.0 130.515854 19205.0 131.00705 4619.0 134.919662 29846.0 136.91394 2568.0 137.0289 18463.0 137.529678 3774.0 138.027359 31710.0 138.040909 612535.0 139.493134 3024.0 150.950851 11235.0 152.930069 9943.0 167.95311 10286.0 168.960464 4151.0 185.964508 19756.0 238.205795 3256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114014 PEPMASS=555.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3-{[2-(2,4-dichlorophenoxy)acetyloxy]methyl}-4-methoxyphenyl)-1,2,3,4-tetra hydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COC(=O)COc1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O6/c1-36-23-8-6-15(10-16(23)13-38-25(33)14-37-24-9-7-17(29)11-20(24)30)26-27-19(12-22(32-26)28(34)35)18-4-2-3-5-21(18)31-27/h2-11,22,26,31-32H,12-14H2,1H3,(H,34,35) INCHIAUX=NTIRYLIJAGGLLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114014 SCANS=11580 95.048843 8058.0 104.266029 4288.0 106.064903 13687.0 117.069122 3599.0 127.220779 3165.0 130.065353 29506.0 132.135544 3196.0 134.072906 6515.0 134.096283 4218.0 136.075333 3867.0 144.08075 32289.0 146.059937 16634.0 148.075607 6812.0 154.065842 3276.0 154.08432 3608.0 159.092041 7906.0 160.07576 34726.0 162.091431 15498.0 169.061203 4798.0 169.076218 72794.0 169.091217 6173.0 174.091232 27412.0 188.070892 16284.0 192.064941 21737.0 204.081955 6275.0 206.080292 6143.0 211.456497 4219.0 215.082047 3718.0 217.088257 66496.0 218.096008 38603.0 219.104324 19539.0 230.071655 6528.0 230.096375 146787.0 230.591736 3670.0 231.104141 239052.0 232.075699 33449.0 232.112274 74545.0 233.082336 6182.0 234.126221 29336.0 243.104553 43098.0 244.11145 6448.0 246.091232 57713.0 247.09903 483934.0 248.107132 60940.0 249.115814 5889.0 259.097229 5501.0 259.124542 4312.0 260.106598 39282.0 261.114288 35527.0 262.122498 1179274.0 263.128906 7286.0 264.101624 22712.0 264.132141 3729.0 274.122437 90922.0 274.583313 3512.0 276.12796 3841.0 278.118073 24239.0 289.133606 102796.0 291.148926 163912.0 306.111389 17863.0 335.138641 880459.0 353.032318 7296.0 353.148499 28755.0 368.042999 6413.0 426.04834 5554.0 448.015106 3924.0 468.076843 33545.0 481.082916 29974.0 482.011902 4990.0 482.091888 255044.0 555.108215 1479050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114015 PEPMASS=553.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3-{[2-(2,4-dichlorophenoxy)acetyloxy]methyl}-4-methoxyphenyl)-1,2,3,4-tetra hydrobeta-carboline-3-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COC(=O)COc1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O6/c1-36-23-8-6-15(10-16(23)13-38-25(33)14-37-24-9-7-17(29)11-20(24)30)26-27-19(12-22(32-26)28(34)35)18-4-2-3-5-21(18)31-27/h2-11,22,26,31-32H,12-14H2,1H3,(H,34,35) INCHIAUX=NTIRYLIJAGGLLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114015 SCANS=11581 59.00465 2798.0 72.008911 28234.0 73.947304 3246.0 73.951248 3259.0 92.050468 4223.0 92.373001 2933.0 116.050598 167012.0 124.980568 3572.0 160.956635 899526.0 200.951553 58072.0 210.930771 5084.0 218.961716 56145.0 307.145905 15227.0 351.13623 12555.0 391.130249 6405.0 424.036133 20358.0 553.094666 449622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114016 PEPMASS=357.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(diphenylmethyl)-5-bromo-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(Br)cn1C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C17H13BrN2O2/c18-14-11-20(17(22)19-16(14)21)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H,(H,19,21,22) INCHIAUX=LQZKEZYPIVMPOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114016 SCANS=11582 54.643299 2779.0 64.512573 2575.0 92.388222 3074.0 152.062103 27780.0 165.069656 54263.0 166.077911 15722.0 167.085388 5444575.0 167.645233 2744.0 210.526886 2662.0 220.934616 3758.0 357.027557 5854.0 357.075867 50890.0 357.252747 4341.0 532.823792 2987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114017 PEPMASS=355.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(diphenylmethyl)-5-bromo-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(Br)cn1C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C17H13BrN2O2/c18-14-11-20(17(22)19-16(14)21)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H,(H,19,21,22) INCHIAUX=LQZKEZYPIVMPOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114017 SCANS=11583 51.54871 2171.0 56.053951 2386.0 61.49765 2161.0 70.679741 2448.0 78.918716 19382.0 82.419281 3004.0 88.431374 2509.0 133.021484 2229.0 165.946518 2220.0 172.935532 15569.0 187.92218 5541.0 204.990204 3091.0 266.986481 3457.0 269.291077 2334.0 270.982544 3768.0 290.989471 2647.0 294.981812 3605.0 296.254791 2540.0 314.988129 5075.0 334.994659 5269.0 355.010773 851206.0 355.253479 8982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114018 PEPMASS=366.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,5-diphenyl(1,3-oxazol-4-yl))-5-chloro-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(Cl)cn1-c1nc(-c2ccccc2)oc1-c1ccccc1 INCHI=InChI=1S/C19H12ClN3O3/c20-14-11-23(19(25)22-17(14)24)16-15(12-7-3-1-4-8-12)26-18(21-16)13-9-5-2-6-10-13/h1-11H,(H,22,24,25) INCHIAUX=BYDUFWXHOLLNJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114018 SCANS=11584 53.03915 4645.0 53.15115 2945.0 60.502522 2418.0 60.53437 2858.0 60.935379 3111.0 91.485168 3504.0 95.049049 3628.0 102.957901 4965.0 104.283234 2721.0 105.03344 277544.0 116.049629 3047.0 137.01503 12145.0 146.059219 4688.0 146.995346 35076.0 157.954803 2764.0 162.054916 4124.0 164.025864 24284.0 165.010406 40595.0 192.020874 525078.0 220.015717 124901.0 235.026489 280541.0 263.021301 115102.0 281.03186 475998.0 295.361542 2944.0 304.047455 34788.0 366.063385 669910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114019 PEPMASS=628.322 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=actinomycin D CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2oc3c(C)ccc(C(O)=NC4C(O)=NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(O)=NC2C(O)=NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O INCHI=InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79) INCHIAUX=RJURFGZVJUQBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114019 SCANS=11585 87.099426 4305.0 94.453941 4010.0 98.059967 7113.0 100.039261 228983.0 112.111588 9388.0 114.091408 34495.0 124.112083 47080.0 132.10173 281872.0 133.104523 6017.0 141.101624 6646.0 142.085754 24020.0 142.122208 7288.0 153.090256 3669.0 153.101089 30917.0 154.086075 30605.0 157.133148 17731.0 169.080963 6255.0 169.096848 154834.0 169.132889 70821.0 170.116501 4307.0 179.045486 4598.0 185.127518 34521.0 187.10759 121655.0 197.12825 89694.0 203.138763 613414.0 204.141846 28108.0 240.135132 3848.0 241.152954 5381.0 268.165009 112122.0 282.18042 131041.0 283.181763 5771.0 286.1763 7196.0 300.191101 1835674.0 301.194092 117641.0 314.970367 4140.0 322.082092 7433.0 338.206451 8536.0 348.096771 22918.0 350.113525 6488.0 354.240021 7217.0 366.108887 38090.0 371.22641 16051.0 372.122192 16084.0 376.09314 5992.0 381.248932 47372.0 387.144196 49075.0 393.121918 7651.0 394.10257 180791.0 395.105011 7082.0 399.259705 234950.0 400.262115 26969.0 403.13974 5440.0 404.111145 8434.0 405.118591 23262.0 421.14682 5412.0 429.197144 37524.0 429.694702 4724.0 431.134125 138763.0 432.139832 24867.0 447.163361 7692.0 449.144318 51743.0 450.146301 5825.0 459.129242 527061.0 460.131622 64666.0 468.28067 17128.0 477.139984 23794.0 478.72699 15766.0 482.298065 5372.0 508.248749 7238.0 513.245605 16706.0 516.260925 15201.0 522.245178 21372.0 527.249573 4920.0 530.196533 74941.0 530.280396 4915.0 530.754944 6112.0 531.203674 7214.0 548.212646 6235.0 557.788452 5360.0 558.197937 188663.0 559.202576 28595.0 562.774292 27677.0 564.788879 58311.0 565.292358 33973.0 571.777649 16666.0 572.276611 6271.0 576.21051 20229.0 578.78656 186705.0 579.288269 75605.0 579.792969 27244.0 580.295776 6723.0 614.321899 77728.0 614.825317 33018.0 619.309692 4880.0 628.320496 1801871.0 628.822144 683552.0 628.944214 10084.0 629.273987 5910.0 633.278259 5354.0 657.265198 59488.0 675.275146 7248.0 730.318054 7600.0 744.300903 8117.0 755.968201 5421.0 760.328735 7767.0 791.364075 7711.0 829.377869 33141.0 843.361145 8765.0 844.367798 5236.0 857.38208 289922.0 858.384827 69523.0 875.403931 8350.0 928.462036 35285.0 929.455811 7278.0 956.450073 645414.0 957.452087 212798.0 974.462158 8183.0 1158.572998 28886.0 1159.574463 17587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114020 PEPMASS=1255.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=actinomycin D CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2oc3c(C)ccc(C(O)=NC4C(O)=NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(O)=NC2C(O)=NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O INCHI=InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79) INCHIAUX=RJURFGZVJUQBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114020 SCANS=11586 90.414841 8120.0 92.380539 10981.0 100.039177 319118.0 112.111122 51284.0 114.090492 46168.0 119.537209 6459.0 123.090607 7535.0 124.103462 6832.0 124.111969 130532.0 125.106392 10721.0 126.053383 10113.0 126.090393 11463.0 132.091248 10162.0 132.10173 251747.0 136.218781 8841.0 139.086395 8702.0 142.08609 17323.0 151.788055 7941.0 153.101898 67112.0 154.085434 53258.0 157.133514 11417.0 169.096725 174595.0 169.132904 44442.0 185.128952 65501.0 187.108109 67115.0 195.112076 8334.0 197.127869 49197.0 197.830322 7836.0 203.138748 691792.0 213.12352 16073.0 268.164032 39544.0 282.180542 265045.0 300.19104 885775.0 348.095734 64643.0 349.106995 11234.0 350.113251 34057.0 354.238922 17620.0 360.131897 16973.0 366.108551 142940.0 372.12146 98724.0 376.0914 28008.0 377.124298 11608.0 378.110657 9445.0 386.137543 19800.0 387.143524 220636.0 393.116943 9128.0 394.102692 670946.0 399.259491 412993.0 403.138977 18883.0 404.110901 36419.0 405.118774 60194.0 421.14624 12542.0 431.133728 434981.0 432.141144 38709.0 433.149048 33129.0 447.164551 18154.0 449.143524 133479.0 459.129028 1414052.0 465.172363 11743.0 477.140564 63285.0 502.209473 15708.0 512.195068 16571.0 530.202454 252764.0 558.197571 392639.0 576.207214 29770.0 601.275696 12845.0 657.266235 51179.0 675.273193 10368.0 744.297058 11600.0 758.304382 16905.0 774.354614 11717.0 829.384277 52195.0 831.374451 13765.0 843.369629 9376.0 857.381531 1898928.0 858.393311 9631.0 875.395874 39591.0 928.458801 113447.0 930.418274 11448.0 956.450684 780397.0 974.463318 36700.0 1053.499023 15317.0 1124.534424 8817.0 1142.541016 17252.0 1227.63501 139451.0 1255.633789 6637855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114021 PEPMASS=1253.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=actinomycin D CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2oc3c(C)ccc(C(O)=NC4C(O)=NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(O)=NC2C(O)=NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O INCHI=InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79) INCHIAUX=RJURFGZVJUQBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114021 SCANS=11587 92.390007 8035.0 92.821243 6427.0 104.295937 7642.0 130.087173 72926.0 136.220642 6618.0 139.0504 8046.0 164.071075 11150.0 167.08226 12462.0 181.097031 8009.0 195.113358 70399.0 207.076645 8647.0 211.540787 9567.0 266.150879 11983.0 279.113953 28530.0 280.166412 68297.0 321.112518 7752.0 322.11853 30061.0 332.1604 30407.0 336.09668 10063.0 346.107422 13143.0 347.114044 58536.0 361.223938 9448.0 364.120148 8763.0 365.125458 32926.0 375.163666 10021.0 376.131226 15454.0 379.235107 14948.0 387.145966 65851.0 405.15509 14330.0 423.225922 67596.0 431.135345 56166.0 486.214508 65113.0 502.215912 13588.0 503.21463 7784.0 506.261444 116546.0 544.258301 13696.0 572.248352 62095.0 698.294006 103132.0 702.356079 9323.0 716.30719 10710.0 746.352356 318114.0 769.374817 7236.0 785.397095 27327.0 812.361755 40448.0 827.373596 11780.0 828.386292 76353.0 829.390564 606443.0 1122.529541 90860.0 1140.537842 12120.0 1224.580444 66288.0 1253.62085 3579072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114022 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(O)cc2c1C(=O)O INCHI=InChI=1S/C10H9NO3/c1-5-9(10(13)14)7-4-6(12)2-3-8(7)11-5/h2-4,11-12H,1H3,(H,13,14) INCHIAUX=FHSZQYNWIIHBAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114022 SCANS=11588 53.472301 2821.0 61.011089 135863.0 62.018761 11774.0 70.958076 10117.0 72.937492 4379.0 79.054153 4962.0 92.414436 3722.0 103.054108 3551.0 104.331596 3527.0 106.064651 4150.0 118.70153 2498.0 120.080711 143889.0 120.940353 4578.0 130.065704 4496.0 131.049225 3696.0 133.052094 116990.0 135.927689 3398.0 141.855103 2623.0 146.060013 26347.0 147.066299 3674.0 148.075562 2728788.0 150.950867 290459.0 158.070999 3955.0 158.666916 2535.0 168.944916 4450.0 168.961456 131270.0 172.926758 2860.0 174.054825 1072433.0 191.978409 21685.0 192.065216 997248.0 220.728516 3236.0 381.651581 2956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114023 PEPMASS=190.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(O)cc2c1C(=O)O INCHI=InChI=1S/C10H9NO3/c1-5-9(10(13)14)7-4-6(12)2-3-8(7)11-5/h2-4,11-12H,1H3,(H,13,14) INCHIAUX=FHSZQYNWIIHBAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114023 SCANS=11589 68.316742 1882.0 74.726334 2139.0 96.578308 2104.0 98.613876 2243.0 99.926323 2893.0 101.952171 17670.0 102.923714 3672.0 102.949059 4557.0 104.324142 2106.0 118.06604 3848.0 118.701759 2452.0 131.037613 27899.0 143.865387 15410.0 145.052475 2421.0 145.880295 3853.0 145.8992 4717.0 145.941849 14042.0 146.06131 623503.0 159.860046 26879.0 161.876343 3440.0 161.893814 4647.0 163.108475 2199.0 169.051483 1899.0 189.851959 4222.0 190.051254 141780.0 202.986572 2069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114024 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(O)cc2c1C(=O)O INCHI=InChI=1S/C10H9NO3/c1-5-9(10(13)14)7-4-6(12)2-3-8(7)11-5/h2-4,11-12H,1H3,(H,13,14) INCHIAUX=FHSZQYNWIIHBAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114024 SCANS=11590 68.72197 2345.0 72.081108 5443.0 79.021378 5405.0 81.875778 2503.0 83.981323 2034.0 91.053932 2772.0 104.325394 2383.0 118.065018 10147.0 119.048759 4675.0 122.019279 2871.0 129.138321 3657.0 130.966705 4086.0 132.080246 3044.0 146.060074 86613.0 148.976791 17386.0 149.939972 3726.0 150.015915 2151.0 150.942429 2865.0 150.973846 2429.0 151.018234 2977.0 171.710938 2403.0 174.054932 1827666.0 174.127243 28225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114025 PEPMASS=601.928 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclosporin A CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114025 SCANS=11591 84.081001 29984.0 86.096603 432750.0 87.100014 7181.0 96.080833 23276.0 98.096329 12731.0 100.039261 784744.0 100.075943 37003.0 100.112053 2369661.0 101.042603 10354.0 101.109039 7652.0 101.115273 61653.0 101.544312 4824.0 104.278412 5245.0 107.085159 49567.0 109.101349 35700.0 114.091293 242728.0 115.086563 20236.0 115.094673 5819.0 125.095741 82357.0 126.054359 7421.0 126.126373 5501.0 127.086639 28392.0 128.106827 574414.0 129.101639 10444.0 135.080704 9627.0 136.112122 34059.0 138.127655 107754.0 142.086121 307790.0 142.369293 5626.0 143.081039 63143.0 144.101547 7178.0 146.11792 5305.0 153.101944 6951.0 154.086014 23957.0 154.122452 9683.0 155.081345 12505.0 156.101822 626806.0 156.138153 1409110.0 157.096634 458229.0 157.142044 55453.0 158.100143 7190.0 166.122482 298924.0 167.126251 5471.0 168.102371 25202.0 169.133698 10811.0 170.117447 9292.0 171.148972 371481.0 172.15213 11943.0 182.11763 78526.0 183.149963 11101.0 184.132996 165021.0 184.149643 8807.0 185.092514 6098.0 185.129211 29322.0 185.165421 6546.0 193.132828 6710.0 194.117432 285052.0 195.121735 9045.0 196.171387 5065.0 199.108917 25362.0 199.143921 916622.0 199.179871 40153.0 200.147217 39080.0 209.164551 8917.0 210.148422 187034.0 210.169174 8838.0 211.623398 6059.0 212.127853 532461.0 213.127487 31788.0 213.160019 21385.0 213.19783 6023.0 223.180725 24886.0 224.164169 856178.0 225.166458 45048.0 226.179626 7308.0 227.139542 18170.0 227.175201 80523.0 227.212479 7626.0 237.159622 5900.0 237.196381 8648.0 239.175583 31083.0 241.190552 698661.0 242.194138 37849.0 243.207047 27124.0 251.175186 28288.0 252.206604 38185.0 253.152985 38320.0 255.17363 10254.0 255.205826 107244.0 256.167023 21289.0 256.209167 6270.0 265.226501 5567.0 267.170227 22756.0 269.185577 616466.0 270.180939 498649.0 271.185272 26084.0 279.171997 6062.0 279.209381 5583.0 283.202026 6192.0 284.196198 322800.0 285.200378 20855.0 293.224823 6238.0 297.216644 148947.0 298.211975 393764.0 299.215302 27564.0 312.228821 28449.0 322.213593 24816.0 323.231964 155422.0 324.234772 9582.0 326.242432 73203.0 338.206116 10559.0 340.220123 63009.0 340.264679 41111.0 341.217743 36801.0 347.249298 70892.0 347.747223 63332.0 348.247498 8619.0 354.27475 146691.0 355.233246 9756.0 355.278687 8511.0 364.260071 29369.0 366.238678 7695.0 368.289825 121128.0 369.249542 6652.0 369.296783 7520.0 382.266693 9928.0 383.264587 105068.0 392.291473 11042.0 397.280182 421007.0 398.281006 35417.0 403.792145 24714.0 410.298615 9216.0 411.295807 211791.0 411.800415 29523.0 425.311462 380777.0 426.315613 45013.0 432.320709 8704.0 435.297852 12431.0 439.327545 34623.0 453.821716 30365.0 454.313873 12461.0 467.324768 27927.0 467.837646 224137.0 468.335052 59409.0 480.829437 23783.0 481.382721 8331.0 481.835571 320009.0 481.912659 10773.0 482.336029 89700.0 486.829926 34454.0 496.347107 45006.0 503.355896 28976.0 510.364197 496332.0 510.863129 18804.0 511.363495 43513.0 524.378967 165267.0 525.388794 20919.0 530.890625 10770.0 536.382202 11397.0 538.383301 122385.0 538.880493 20040.0 544.374756 62498.0 544.88562 24857.0 545.385193 483733.0 545.883728 632545.0 546.384094 141660.0 548.379272 12074.0 549.397156 8607.0 550.37854 46103.0 550.875854 19481.0 552.414612 11512.0 559.401184 8075.0 562.396545 23293.0 566.389771 35908.0 567.386108 82130.0 568.384521 7986.0 576.375 9288.0 580.409729 24110.0 581.400513 68527.0 592.922241 164270.0 593.420044 63787.0 598.42749 20823.0 601.927368 6697047.0 602.428345 2455508.0 602.925049 6740.0 609.432556 33749.0 623.44696 61422.0 624.456177 19265.0 637.463318 120636.0 638.465759 11480.0 661.465576 11584.0 665.49707 8482.0 675.480347 118963.0 676.480835 23780.0 680.481995 10039.0 693.489197 217660.0 694.488953 136521.0 695.489929 24936.0 708.499817 27399.0 736.530212 82834.0 737.537598 12195.0 750.545715 31524.0 779.53186 43109.0 788.561401 41182.0 789.569031 6847.0 800.312561 6447.0 802.579468 27141.0 806.573181 78027.0 807.571472 58219.0 808.576904 5882.0 817.568054 8840.0 820.598755 6778.0 821.585449 111564.0 822.579773 38214.0 835.562134 77020.0 836.566406 8367.0 863.632202 48474.0 864.641479 12508.0 866.608887 11644.0 901.641663 25273.0 906.638428 324262.0 907.642029 85954.0 915.66449 9585.0 916.664368 6010.0 919.660889 46568.0 920.651978 22310.0 933.673645 127129.0 934.670898 267740.0 935.679077 56740.0 944.647217 25267.0 948.645691 22388.0 949.632996 6865.0 960.645386 10684.0 962.666016 28322.0 963.671143 7787.0 979.677124 36825.0 1028.755005 12221.0 1029.759888 6534.0 1071.744751 10057.0 1072.785767 5804.0 1089.748657 8064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114026 PEPMASS=1224.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclosporin A CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114026 SCANS=11592 92.792526 13504.0 97.078857 11336.0 100.111702 80394.0 122.052254 12203.0 123.091797 13964.0 171.148727 13582.0 193.131073 16265.0 197.088852 11617.0 199.143494 16622.0 209.200714 29382.0 210.148666 30897.0 221.125656 22016.0 224.163452 26402.0 235.015076 10994.0 238.149506 11805.0 264.167175 52950.0 277.18811 17525.0 292.201202 93113.0 306.259155 62043.0 310.173828 14365.0 323.204285 118389.0 335.205597 17850.0 351.236969 16145.0 360.225983 15118.0 363.240784 27577.0 373.224854 17306.0 377.198914 25438.0 377.251953 654063.0 387.241211 20097.0 391.268341 30499.0 403.232635 52435.0 419.304382 36387.0 423.257629 62856.0 432.258636 32595.0 433.314758 21479.0 434.277924 16727.0 436.288361 74976.0 437.268555 20173.0 446.312866 19541.0 448.291168 131609.0 450.305298 235695.0 460.285004 24016.0 461.308319 56060.0 462.308838 17968.0 464.324829 21075.0 471.332794 19877.0 476.319336 69917.0 487.298401 20763.0 490.336304 418405.0 492.35318 13176.0 504.351898 259735.0 507.321472 17284.0 518.370972 309214.0 519.331421 16313.0 530.333069 72804.0 531.359253 31175.0 532.348755 107400.0 533.342346 65514.0 535.361267 25073.0 546.367554 22079.0 549.369995 118756.0 559.353394 104327.0 561.372864 661032.0 563.394958 24197.0 570.36145 126928.0 575.387939 835161.0 577.400024 108865.0 585.371643 101194.0 587.350464 16692.0 589.403564 321874.0 599.390625 59023.0 601.362793 109040.0 602.396973 30017.0 603.385193 113381.0 604.377258 91315.0 607.370117 111119.0 609.340698 16558.0 612.450684 24607.0 613.374756 19748.0 615.389038 14808.0 617.397949 24295.0 620.412354 264081.0 621.396973 61132.0 629.388672 77305.0 629.894226 17963.0 630.438049 17745.0 631.377197 24663.0 631.463562 16936.0 635.413147 17621.0 644.409851 21748.0 646.425842 1148250.0 648.430298 47551.0 656.408813 29730.0 657.436829 57920.0 660.437012 121000.0 670.423401 159475.0 671.430054 27929.0 672.404297 109376.0 674.421692 120907.0 676.471619 84689.0 684.437927 32241.0 686.439758 29627.0 688.475342 227275.0 690.496887 27824.0 692.430481 253736.0 697.453247 28157.0 701.492249 57230.0 702.395508 251281.0 703.446167 59581.0 705.462463 764437.0 712.465393 23834.0 714.445374 28078.0 715.439636 125684.0 716.462402 74591.0 717.466675 161180.0 729.494934 22362.0 730.483765 107140.0 731.475952 412536.0 740.502686 75043.0 741.461487 21491.0 742.502747 31583.0 745.48114 27873.0 747.508057 202037.0 755.488098 31428.0 756.491333 24117.0 757.510437 29041.0 759.516296 96589.0 763.467529 18817.0 768.503845 63463.0 773.52417 465518.0 774.492371 23501.0 782.524658 20192.0 784.514832 19319.0 787.542175 689373.0 797.51355 65171.0 799.530029 99999.0 800.52002 20200.0 801.523071 95478.0 802.514832 60741.0 803.569885 16944.0 811.528381 76620.0 814.574097 23712.0 815.573059 418618.0 827.537109 31821.0 829.525635 32030.0 830.533508 105229.0 832.562561 1125140.0 839.537781 101565.0 841.536804 24971.0 842.557129 25604.0 843.558289 18472.0 855.563965 60954.0 857.540344 56932.0 858.570068 819419.0 868.590088 21185.0 870.574463 24779.0 872.571594 26987.0 874.606689 119188.0 881.611938 62921.0 882.587952 20436.0 884.533569 31143.0 886.606201 488787.0 889.581665 61650.0 895.600708 20842.0 896.591614 163961.0 899.647339 91553.0 900.622803 96617.0 903.596313 127570.0 909.649902 56493.0 910.619263 23269.0 912.600342 55258.0 913.587219 21293.0 914.593201 16253.0 917.619873 26104.0 924.599976 64676.0 926.629395 98976.0 927.655701 92367.0 928.634155 184586.0 929.59314 23532.0 930.644226 62728.0 931.641418 23664.0 938.633606 18813.0 940.636047 21326.0 942.618958 61921.0 945.630249 100967.0 954.650391 26577.0 955.629639 25490.0 956.62561 27419.0 957.635864 154755.0 959.655396 159668.0 966.636353 87295.0 967.62561 65566.0 969.647827 73720.0 971.641846 55838.0 980.679138 53108.0 982.651672 25184.0 984.637878 29756.0 985.642822 244421.0 987.692688 80052.0 995.625549 56442.0 997.671143 27903.0 998.672058 80651.0 999.684143 112235.0 1008.666016 30915.0 1009.67157 61188.0 1011.638977 28997.0 1012.667542 27074.0 1013.701599 545210.0 1023.682678 20916.0 1026.64856 142464.0 1027.685059 129456.0 1036.661743 23038.0 1039.683472 44619.0 1040.696167 79600.0 1041.688965 99327.0 1051.700073 184847.0 1065.702515 54369.0 1066.71521 63333.0 1068.757324 111334.0 1069.705566 28276.0 1080.721924 102781.0 1084.744751 4239047.0 1094.742554 90697.0 1107.794189 93248.0 1108.736572 116956.0 1112.739014 3455197.0 1121.753906 28502.0 1122.716431 21043.0 1125.780151 60033.0 1136.735962 124045.0 1138.772095 21293.0 1162.822754 28112.0 1178.825806 551651.0 1180.777588 44809.0 1196.831421 493684.0 1206.817993 630136.0 1208.798828 54405.0 1209.814087 74513.0 1213.542725 26991.0 1213.868164 48575.0 1224.828857 93041832.0 1235.936401 53236.0 1236.288086 25573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114027 PEPMASS=1200.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cyclosporin A CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114027 SCANS=11593 87.055779 14972.0 92.385452 6720.0 97.04026 14015.0 97.097343 7105.0 100.662331 6559.0 101.071953 83833.0 112.709938 7453.0 113.035339 9506.0 115.086929 27786.0 124.039902 12383.0 126.994331 6453.0 127.050163 28231.0 129.1026 10878.0 139.81813 6961.0 141.065994 29176.0 143.118805 169778.0 144.101868 44914.0 153.066025 11837.0 153.10231 9140.0 154.074249 9302.0 155.070435 9401.0 155.082535 165516.0 157.107071 6605.0 157.13472 62394.0 169.098068 52726.0 172.107834 33942.0 181.097504 10558.0 182.154556 8819.0 183.11351 46970.0 186.12468 136094.0 197.129532 327913.0 200.139236 29609.0 207.148666 13021.0 210.149002 26150.0 214.156311 11475.0 223.144958 7288.0 225.160446 47260.0 226.117905 33970.0 228.170807 16474.0 239.17395 30972.0 240.170883 12845.0 242.186371 11797.0 243.169113 8956.0 253.191498 11631.0 256.202026 89844.0 257.160126 30263.0 257.187378 7523.0 268.167358 19366.0 270.217529 12977.0 282.182281 62107.0 284.233124 39869.0 292.202759 8109.0 299.209412 55612.0 310.211945 37584.0 324.22699 8446.0 326.28186 6825.0 352.258301 7931.0 369.286072 16382.0 411.332123 12624.0 426.305634 8728.0 508.34967 33114.0 553.412781 9389.0 664.441528 15518.0 666.492981 12290.0 737.532166 14730.0 741.52124 7414.0 862.585815 23062.0 890.606934 8340.0 893.619873 328408.0 932.650818 81461.0 963.690491 10348.0 1061.695435 14801.0 1088.745728 4963393.0 1200.834351 2520204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114028 PEPMASS=1246.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cyclosporin A CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114028 SCANS=11594 93.179817 6133.0 115.920624 9733.0 118.654533 6893.0 140.877167 4780.0 143.118866 13754.0 144.922958 8446.0 155.082169 22551.0 180.921738 5576.0 186.124268 7671.0 197.129654 42453.0 256.202087 8791.0 299.206268 8637.0 709.997559 6160.0 818.662354 6811.0 862.231689 6729.0 893.619751 27206.0 1025.192261 6909.0 1088.744751 720222.0 1200.833252 496631.0 1229.036377 7016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114029 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Nebularin (E) CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3cncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 INCHIAUX=MRWXACSTFXYYMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114029 SCANS=11595 57.034061 10299.0 69.033607 3533.0 73.029007 3530.0 85.028587 11128.0 98.984383 17546.0 104.259827 3989.0 107.813271 2597.0 115.038696 6385.0 118.166023 2388.0 121.050911 4034934.0 133.049622 22358.0 136.176102 3213.0 208.883759 2650.0 234.951355 12189.0 242.335266 2669.0 252.871887 4103.0 253.092834 199043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114030 PEPMASS=297.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Nebularin (E) CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3cncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 INCHIAUX=MRWXACSTFXYYMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114030 SCANS=11596 50.515739 2481.0 69.080116 2314.0 77.662811 2478.0 79.91777 2743.0 86.970833 2397.0 115.860039 3094.0 119.0364 2046393.0 136.204437 2629.0 166.924454 3550.0 182.9561 4730.0 226.094208 2867.0 228.959259 3304.0 251.078766 97912.0 251.10701 4187.0 297.085114 16362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114031 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Nebularin (E) CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3cncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 INCHIAUX=MRWXACSTFXYYMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114031 SCANS=11597 57.170261 2199.0 64.294746 2298.0 87.444908 2021.0 119.036636 43901.0 140.806442 2080.0 172.976868 2064.0 183.053421 2580.0 208.272797 13370.0 258.918365 4171.0 268.903687 9917.0 287.055695 31526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114032 PEPMASS=269.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=equilin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O INCHI=InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 INCHIAUX=WKRLQDKEXYKHJB-HFTRVMKXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114032 SCANS=11598 57.070679 4535.0 67.054649 3949.0 67.990807 2682.0 69.070351 12649.0 71.049553 12705.0 73.940987 4267.0 79.05468 11905.0 81.070229 14997.0 93.070213 4187.0 95.085808 5526.0 97.064796 15009.0 105.070152 5488.0 107.049263 11847.0 107.085823 11554.0 109.101669 3394.0 119.085732 5587.0 121.064827 12203.0 123.080711 11725.0 125.09597 14068.0 131.049316 17779.0 133.064743 144937.0 137.095886 6840.0 143.08606 2931.0 144.455597 2817.0 145.064377 24479.0 147.08078 4323.0 149.059845 4137.0 153.069717 3359.0 155.084885 2848.0 157.064758 362708.0 159.080292 15545.0 165.070206 4313.0 167.085663 6702.0 169.065033 15385.0 171.079895 21028.0 173.059921 16889.0 173.096298 6246.0 181.063782 31229.0 181.10112 20098.0 182.072281 22245.0 183.080185 82398.0 183.366516 3050.0 185.096252 10894.0 191.085709 5163.0 193.101532 24959.0 194.072723 15712.0 195.080383 190528.0 196.087769 39809.0 197.096436 17991.0 199.111526 38442.0 207.969284 2852.0 209.096054 338601.0 210.103149 5421.0 211.111618 851864.0 212.118805 4850.0 213.091354 6982.0 222.103775 37038.0 223.111221 39220.0 225.127594 17561.0 226.131561 2978.0 227.142731 4626.0 233.131363 11806.0 236.119278 25755.0 241.158524 3937.0 249.127869 10968.0 251.142792 1348524.0 269.15332 2762083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114033 PEPMASS=251.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=equilin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O INCHI=InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 INCHIAUX=WKRLQDKEXYKHJB-HFTRVMKXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114033 SCANS=11599 55.054611 2552.0 69.070396 4006.0 73.033379 2217.0 81.069878 3925.0 98.984154 17745.0 104.085899 2486.0 104.266457 3186.0 105.069633 4810.0 118.634842 2533.0 119.085449 2690.0 133.969635 2967.0 145.065414 2908.0 147.998611 2178.0 157.064682 102330.0 157.386047 2501.0 164.398239 2529.0 171.080048 5655.0 181.064346 4221.0 183.0802 29879.0 185.219681 2613.0 186.926132 3055.0 194.07222 9459.0 195.080292 85444.0 196.088409 18152.0 197.095352 4703.0 207.080688 3853.0 208.088837 3783.0 209.096069 133667.0 209.302795 5394.0 209.943085 4728.0 210.104095 11576.0 221.095932 3907.0 222.104034 44838.0 223.111359 26317.0 227.955643 5688.0 233.131638 2546.0 236.119827 24994.0 249.12706 13666.0 251.142822 1906413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114034 PEPMASS=390.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-acetyl-2-methoxyphenyl 2-(1,3-dioxobenzo[c]azolin-2-yl)propanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C20H17NO6/c1-11(21-18(23)14-6-4-5-7-15(14)19(21)24)20(25)27-16-9-8-13(12(2)22)10-17(16)26-3/h4-11H,1-3H3 INCHIAUX=ZBTNOACUEZNVOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114034 SCANS=11600 51.312149 2830.0 52.282291 2393.0 52.91925 2530.0 84.608147 2969.0 103.594749 2713.0 106.372513 3053.0 119.335136 2863.0 122.146652 2400.0 129.129623 2810.0 147.627365 2679.0 158.90976 2960.0 347.077545 3770.0 390.093994 3189257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114035 PEPMASS=368.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-acetyl-2-methoxyphenyl 2-(1,3-dioxobenzo[c]azolin-2-yl)propanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C20H17NO6/c1-11(21-18(23)14-6-4-5-7-15(14)19(21)24)20(25)27-16-9-8-13(12(2)22)10-17(16)26-3/h4-11H,1-3H3 INCHIAUX=ZBTNOACUEZNVOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114035 SCANS=11601 60.056938 2573.0 60.976688 2666.0 69.802582 2787.0 73.588112 2345.0 88.1735 2713.0 95.15815 2632.0 129.033112 10758.0 130.028702 12555.0 132.75621 2331.0 132.986755 2836.0 133.028732 2851.0 147.043854 118653.0 156.000244 3223.0 167.069977 27192.0 173.462463 4022.0 174.05481 2981735.0 174.650345 3860.0 202.049988 50385.0 215.51358 3947.0 368.116028 13556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114036 PEPMASS=384.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-hydroxy-8-[(3-methylpiperidyl)methyl]-4-phenylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)C1 INCHI=InChI=1S/C22H22ClNO3/c1-14-6-5-9-24(12-14)13-18-21(26)19(23)10-17-16(11-20(25)27-22(17)18)15-7-3-2-4-8-15/h2-4,7-8,10-11,14,26H,5-6,9,12-13H2,1H3 INCHIAUX=PQSVFDYNLVQGFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114036 SCANS=11602 55.018391 3157.0 56.050098 3650.0 60.528912 2949.0 61.776691 2908.0 66.7341 3449.0 70.676193 3030.0 74.199364 2760.0 92.365303 3122.0 98.09655 66884.0 100.112068 558483.0 104.273453 3741.0 118.640831 3035.0 121.386703 3625.0 136.189301 3582.0 142.071762 2884.0 193.064102 3371.0 225.814331 3347.0 229.041061 14870.0 231.02034 51317.0 257.035675 51885.0 285.030731 1669705.0 326.057709 4185.0 384.135193 4403101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114037 PEPMASS=382.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-7-hydroxy-8-[(3-methylpiperidyl)methyl]-4-phenylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)C1 INCHI=InChI=1S/C22H22ClNO3/c1-14-6-5-9-24(12-14)13-18-21(26)19(23)10-17-16(11-20(25)27-22(17)18)15-7-3-2-4-8-15/h2-4,7-8,10-11,14,26H,5-6,9,12-13H2,1H3 INCHIAUX=PQSVFDYNLVQGFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114037 SCANS=11603 53.068111 2382.0 59.239922 2277.0 66.367577 2426.0 73.953659 2761.0 88.17128 2788.0 91.399063 2839.0 92.378563 4065.0 104.283684 2850.0 118.65612 2998.0 161.526505 2481.0 249.055893 24762.0 284.024323 124436.0 285.032776 27762.0 316.014038 331997.0 382.121429 2451433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114038 PEPMASS=167.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanylglycol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)CO)ccc1O INCHI=InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3 INCHIAUX=FBWPWWWZWKPJFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114038 SCANS=11604 53.039379 115755.0 53.468769 12317.0 57.7631 11079.0 61.632439 10217.0 62.86438 10207.0 70.510353 12730.0 73.930473 15625.0 79.05497 2322764.0 84.960411 70314.0 85.104347 10263.0 85.236008 11945.0 87.632492 13101.0 90.173927 12546.0 91.054916 66007.0 93.033913 27846.0 93.070427 17909.0 95.049667 83708.0 107.049652 4073525.0 111.044533 50395.0 121.065147 1230294.0 124.052063 66287.0 124.767891 12733.0 125.060066 198759.0 134.036346 49329.0 135.044281 3426427.0 137.059891 138854.0 149.023438 53281.0 149.059875 1165649.0 152.046417 18566.0 153.055115 22705.0 167.070374 529831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114039 PEPMASS=207.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanylglycol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)CO)ccc1O INCHI=InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3 INCHIAUX=FBWPWWWZWKPJFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114039 SCANS=11605 51.611542 7327.0 61.276691 8440.0 63.007568 7490.0 66.722969 10165.0 116.82151 10570.0 139.357834 9317.0 139.788147 7869.0 207.062546 185194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114040 PEPMASS=363.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-5-oxo-4H-6,7,8-trihydr ochromene-3-carbonitrile CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc2c1OCO2 INCHI=InChI=1S/C18H16N2O5/c1-22-13-5-9(6-14-17(13)24-8-23-14)15-10(7-19)18(20)25-12-4-2-3-11(21)16(12)15/h5-6,15H,2-4,8,20H2,1H3 INCHIAUX=VUVRJTZUWRRVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114040 SCANS=11606 50.779442 2017.0 73.955521 2965.0 104.285423 2526.0 251.318802 2217.0 304.284241 2314.0 363.094391 1249946.0 381.10611 10750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114041 PEPMASS=339.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-5-oxo-4H-6,7,8-trihydr ochromene-3-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc2c1OCO2 INCHI=InChI=1S/C18H16N2O5/c1-22-13-5-9(6-14-17(13)24-8-23-14)15-10(7-19)18(20)25-12-4-2-3-11(21)16(12)15/h5-6,15H,2-4,8,20H2,1H3 INCHIAUX=VUVRJTZUWRRVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114041 SCANS=11607 65.014137 879119.0 67.955643 2057.0 73.963097 2303.0 92.390823 3014.0 92.404068 2358.0 104.304672 2413.0 106.987244 2444.0 118.672394 3040.0 209.146133 3920.0 254.98819 2689.0 339.091431 23513.0 339.612579 2543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114042 PEPMASS=341.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-5-oxo-4H-6,7,8-trihydr ochromene-3-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc2c1OCO2 INCHI=InChI=1S/C18H16N2O5/c1-22-13-5-9(6-14-17(13)24-8-23-14)15-10(7-19)18(20)25-12-4-2-3-11(21)16(12)15/h5-6,15H,2-4,8,20H2,1H3 INCHIAUX=VUVRJTZUWRRVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114042 SCANS=11608 55.018639 3586.0 55.352951 2428.0 82.404259 3038.0 135.595596 2718.0 144.043823 3894.0 147.055038 105644.0 151.038269 4379.0 153.054169 6302.0 161.070557 4170.0 189.065536 2952303.0 229.059753 11113.0 256.096619 4183.0 264.062531 4172.0 275.090393 17313.0 284.077576 11092.0 285.082458 38945.0 286.069 2956.0 301.093781 37319.0 309.085327 6400.0 310.089722 95399.0 311.099823 4040.0 313.075012 23183.0 314.101471 178080.0 323.10083 19276.0 324.08551 17284.0 326.085022 22132.0 340.099976 15853.0 341.112274 878744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114043 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PHENYL ACETATE CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1ccccc1 INCHI=InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 INCHIAUX=IPBVNPXQWQGGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114043 SCANS=11609 50.388279 11601.0 51.38414 11316.0 53.88554 10440.0 54.100979 10900.0 59.013569 23827.0 69.034081 14894.0 79.574631 11107.0 82.865189 12540.0 86.96904 11723.0 92.374023 13017.0 95.049927 60080.0 104.279266 13787.0 115.301262 11817.0 125.059937 19764.0 127.076378 1113503.0 129.091858 66467.0 143.070618 19529.0 147.67392 11800.0 165.052658 24338.0 167.068741 1107611.0 169.084534 323951.0 177.05307 16414.0 181.04837 28426.0 183.063705 229812.0 194.905197 54216.0 195.063721 11520819.0 211.05899 150280.0 213.074936 53290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114044 PEPMASS=412.857 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,8-dibromo-2-(4-chlorophenyl)chromen-4-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(Cl)cc2)oc2c(Br)cc(Br)cc12 INCHI=InChI=1S/C15H7Br2ClO2/c16-9-5-11-13(19)7-14(20-15(11)12(17)6-9)8-1-3-10(18)4-2-8/h1-7H INCHIAUX=VUVSGSUJUMSUHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114044 SCANS=11610 58.270569 2540.0 59.974361 2569.0 62.358379 2987.0 71.042976 2514.0 78.269341 2888.0 82.407967 2615.0 88.566353 2781.0 104.296227 3610.0 121.751732 2989.0 136.222153 3888.0 137.015167 6157.0 168.923431 2934.0 197.931976 5631.0 215.941635 28505.0 276.069916 3059.0 276.848724 10636.0 298.969788 48697.0 305.94339 82365.0 332.930511 43163.0 333.938599 135652.0 366.834808 3959.0 367.186096 3745.0 412.856934 3696336.0 413.265564 13051.0 453.884644 3315.0 478.058228 3900.0 737.109436 3239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114045 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114045 SCANS=11611 58.029301 221682.0 59.013378 1439036.0 63.483559 15776.0 81.20533 15448.0 82.029442 23013.0 84.045303 60910.0 100.040497 95317.0 100.076752 582924.0 102.056107 2612870.0 126.056282 231926.0 128.035461 3758817.0 144.066742 1503043.0 146.046066 439719.0 170.045914 1281170.0 170.062683 29771.0 188.056595 1973044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114046 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114046 SCANS=11612 58.029259 116985.0 59.01342 810576.0 65.103951 9808.0 79.423866 9273.0 84.045624 20728.0 92.391281 13650.0 98.02433 12328.0 100.040451 46999.0 100.076828 388281.0 102.056168 1509928.0 102.438927 10884.0 121.805634 12229.0 126.056282 179265.0 128.035446 2307834.0 133.933456 10870.0 144.066788 875634.0 146.046021 282676.0 170.046143 780211.0 184.272934 10231.0 188.056732 1182384.0 206.419296 10107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114047 PEPMASS=212.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114047 SCANS=11613 61.24641 4354.0 83.800056 3785.0 124.037712 5647.0 170.04245 20474.0 194.042709 9870.0 211.927536 9311.0 212.052872 905982.0 229.97995 17358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114048 PEPMASS=190.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114048 SCANS=11614 50.309631 4849.0 56.05014 6040.0 57.262321 4549.0 65.394203 5329.0 81.496292 4460.0 82.383293 5433.0 84.044991 664019.0 86.089706 5434.0 91.89035 4893.0 100.656662 7328.0 102.055367 478977.0 102.527046 5306.0 126.055023 10959.0 126.592842 4712.0 130.050064 3084127.0 139.164719 6077.0 144.065445 143212.0 148.06044 608727.0 166.8517 5069.0 172.060364 117461.0 190.071091 36836.0 209.194916 5340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114049 PEPMASS=496.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-22-13-21(14-23(15-22)37-2)30-27(33)18-32-26-10-6-5-9-24(26)25(16-28(32)34)29(35)31-12-11-19-7-3-4-8-20(19)17-31/h3-10,13-16H,11-12,17-18H2,1-2H3,(H,30,33) INCHIAUX=GBOAMMYQACWYNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114049 SCANS=11615 54.493641 2775.0 66.755692 3650.0 68.874191 2976.0 74.045891 2921.0 74.298103 3674.0 84.835442 3193.0 92.395317 3992.0 104.305344 3668.0 116.0504 21612.0 128.050629 143255.0 130.066238 77337.0 132.04541 14164.0 132.082291 4180.0 137.04834 18769.0 140.050644 6254.0 142.066177 100247.0 144.04538 37659.0 146.060944 4569.0 148.095367 2977.0 152.071747 66613.0 156.045898 18913.0 157.053558 38602.0 158.001083 3779.0 158.024277 14691.0 158.061172 138910.0 168.044601 22695.0 169.077393 4627.0 172.040421 20640.0 174.056015 12455.0 176.035782 3958.0 184.040558 123305.0 185.048737 12193.0 186.056183 689884.0 207.876495 17698.0 212.034744 3460.0 269.108154 6745.0 271.124573 20060.0 273.140381 4039.0 274.124298 3882.0 275.119843 37683.0 285.104279 4543.0 287.11969 13785.0 289.135742 12087.0 291.115295 4538.0 299.119263 23396.0 301.099182 4914.0 303.074463 5623.0 303.114136 191898.0 315.114655 27397.0 317.129761 313447.0 319.108978 82089.0 343.06189 6189.0 343.108917 194497.0 427.859406 4319.0 496.188354 2760640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114050 PEPMASS=542.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-22-13-21(14-23(15-22)37-2)30-27(33)18-32-26-10-6-5-9-24(26)25(16-28(32)34)29(35)31-12-11-19-7-3-4-8-20(19)17-31/h3-10,13-16H,11-12,17-18H2,1-2H3,(H,30,33) INCHIAUX=GBOAMMYQACWYNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114050 SCANS=11616 50.706928 2449.0 60.548161 3093.0 73.287422 3016.0 85.98922 2559.0 100.19075 2687.0 118.673897 3193.0 122.001137 2585.0 128.050201 6600.0 130.066208 10034.0 135.098389 2666.0 142.065674 6284.0 157.99321 2648.0 158.061157 12113.0 178.171951 2559.0 184.039825 10402.0 186.055939 69237.0 303.113953 19836.0 317.12973 21243.0 343.108704 15360.0 379.947021 2975.0 390.278229 2946.0 424.626953 3102.0 496.188446 354712.0 526.622559 2880.0 554.917114 3003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114051 PEPMASS=520.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-22-13-21(14-23(15-22)37-2)30-27(33)18-32-26-10-6-5-9-24(26)25(16-28(32)34)29(35)31-12-11-19-7-3-4-8-20(19)17-31/h3-10,13-16H,11-12,17-18H2,1-2H3,(H,30,33) INCHIAUX=GBOAMMYQACWYNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114051 SCANS=11617 50.33036 2882.0 63.690552 2875.0 66.74839 2974.0 106.42408 3235.0 136.22644 3077.0 139.509689 3105.0 148.62915 3408.0 192.115051 3240.0 227.55011 3051.0 269.37616 3252.0 287.832031 3450.0 332.583832 3485.0 389.110107 78686.0 502.172058 27386.0 518.167542 3350.0 520.183899 4225519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114052 PEPMASS=498.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-22-13-21(14-23(15-22)37-2)30-27(33)18-32-26-10-6-5-9-24(26)25(16-28(32)34)29(35)31-12-11-19-7-3-4-8-20(19)17-31/h3-10,13-16H,11-12,17-18H2,1-2H3,(H,30,33) INCHIAUX=GBOAMMYQACWYNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114052 SCANS=11618 53.51535 2336.0 57.95092 2800.0 66.749077 2789.0 73.959747 2868.0 79.111603 2761.0 130.065445 13892.0 130.079391 2637.0 132.08075 357258.0 136.219452 3953.0 146.096664 14393.0 154.085922 10721.0 158.060181 61372.0 160.075333 5746.0 186.054749 69842.0 209.656662 6275.0 289.13443 27696.0 305.12796 42717.0 317.097168 3846.0 317.12796 169247.0 345.122986 690419.0 428.365997 2962.0 498.117432 6162.0 498.201233 150105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114053 PEPMASS=420.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-2-methylphenyl)ac etamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21 INCHI=InChI=1S/C21H20ClN3O3/c1-13-16(22)8-6-9-17(13)23-19(26)12-25-18-10-5-4-7-14(18)15(11-20(25)27)21(28)24(2)3/h4-11H,12H2,1-3H3,(H,23,26) INCHIAUX=QDZKYUKQCBVJMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114053 SCANS=11619 54.282829 3020.0 64.801208 3044.0 65.518204 3358.0 66.064201 2678.0 86.863159 2751.0 125.441544 3087.0 129.96254 2948.0 130.008911 3718.0 136.1819 4229.0 158.058212 3240.0 177.439331 3277.0 179.551605 3284.0 199.135345 3097.0 229.096909 4829.0 232.959595 3865.0 293.087524 4101.0 362.090332 6340.0 381.082703 3442.0 417.89035 4257.0 420.108246 5957113.0 438.117889 5840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114054 PEPMASS=396.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-2-methylphenyl)ac etamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21 INCHI=InChI=1S/C21H20ClN3O3/c1-13-16(22)8-6-9-17(13)23-19(26)12-25-18-10-5-4-7-14(18)15(11-20(25)27)21(28)24(2)3/h4-11H,12H2,1-3H3,(H,23,26) INCHIAUX=QDZKYUKQCBVJMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114054 SCANS=11620 56.407219 2371.0 70.448914 2600.0 109.903969 2632.0 114.506027 2386.0 128.050491 116718.0 131.036774 4760.0 140.027145 23289.0 142.065811 21169.0 156.045639 6235.0 157.053284 59158.0 158.024887 13893.0 169.077347 2886.0 171.093689 3092.0 172.040512 17021.0 174.056183 4115.0 184.040436 124835.0 184.059158 5132.0 184.178436 2776.0 185.048203 10177.0 185.108826 5455.0 187.087952 22791.0 191.946426 15127.0 199.087875 3147.0 201.103226 61079.0 215.082809 86870.0 229.097946 71432.0 231.077438 50930.0 255.077332 31449.0 259.933502 3681.0 299.748413 2588.0 308.604065 2634.0 396.112 1061944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114055 PEPMASS=398.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-2-methylphenyl)ac etamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21 INCHI=InChI=1S/C21H20ClN3O3/c1-13-16(22)8-6-9-17(13)23-19(26)12-25-18-10-5-4-7-14(18)15(11-20(25)27)21(28)24(2)3/h4-11H,12H2,1-3H3,(H,23,26) INCHIAUX=QDZKYUKQCBVJMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114055 SCANS=11621 58.06567 35510.0 69.169571 2452.0 71.624184 3629.0 71.816467 2838.0 72.044746 41276.0 73.943802 3040.0 87.394402 3020.0 92.367653 3491.0 101.949722 4267.0 133.052368 3695.0 158.060104 3275.0 170.084137 5324.0 173.107208 5344.0 181.085846 50020.0 185.106796 5678.0 186.054871 15040.0 191.070526 35270.0 201.102188 14140.0 208.566208 11939.0 217.097198 119232.0 223.096497 10927.0 229.097168 635835.0 257.09201 1809091.0 270.12381 17086.0 310.023865 4413.0 319.447144 2822.0 328.033356 10883.0 354.072937 17302.0 377.592529 3585.0 398.075317 406844.0 416.086487 33984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114056 PEPMASS=432.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-2-methylphenyl)ac etamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21 INCHI=InChI=1S/C21H20ClN3O3/c1-13-16(22)8-6-9-17(13)23-19(26)12-25-18-10-5-4-7-14(18)15(11-20(25)27)21(28)24(2)3/h4-11H,12H2,1-3H3,(H,23,26) INCHIAUX=QDZKYUKQCBVJMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114056 SCANS=11622 66.738708 2294.0 69.194702 2141.0 73.951157 2268.0 77.751968 2221.0 104.286484 2423.0 120.490227 2230.0 157.965805 2357.0 184.04071 4648.0 187.251556 2918.0 197.806595 2324.0 209.737915 2575.0 229.09787 4866.0 362.333832 2751.0 396.11145 77153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114057 PEPMASS=242.945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-bromo-6-fluorochromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Br)coc2ccc(F)cc12 INCHI=InChI=1S/C9H4BrFO2/c10-7-4-13-8-2-1-5(11)3-6(8)9(7)12/h1-4H INCHIAUX=KASZNDJKYQAXNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114057 SCANS=11623 61.155529 3083.0 73.953598 2396.0 92.378838 2568.0 104.287659 2650.0 136.03157 6184.0 164.025742 18088.0 178.958664 3927.0 179.14325 2844.0 208.983459 2903.0 242.94458 4567396.0 243.927826 3535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114058 PEPMASS=168.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quinolinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1C(=O)O INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114058 SCANS=11624 53.79916 13515.0 64.337646 15823.0 68.050331 69461.0 70.50238 14614.0 78.034439 400689.0 78.039223 21144.0 80.050034 157607.0 82.519188 13326.0 85.300484 18127.0 86.206291 14771.0 96.044884 1459265.0 106.029083 88247.0 112.040123 17326.0 122.024101 80849.0 124.039543 7303662.0 128.77507 16394.0 140.001434 49164.0 140.034485 126762.0 150.018631 6870809.0 156.087753 15839.0 158.012482 33091.0 168.029358 241154.0 174.565018 13816.0 185.366745 14451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114059 PEPMASS=150.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quinolinic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1C(=O)O INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114059 SCANS=11625 55.9352 46122.0 68.050179 109354.0 71.930252 15419.0 72.937767 12174.0 73.841911 8720.0 78.034492 511729.0 82.379333 8041.0 84.045097 9410.0 84.266167 8712.0 89.940338 10035.0 92.357964 8039.0 96.044937 2934826.0 99.003967 13747.0 105.935226 85362.0 106.029129 48377.0 112.03949 140787.0 122.023529 121752.0 123.14682 8318.0 123.945763 38157.0 124.039574 3591563.0 131.930283 10402.0 132.00412 16386.0 137.786942 8892.0 140.034271 394484.0 149.94133 9802.0 150.018661 1916288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114060 PEPMASS=411.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2074-56-8 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1ccc2c(c1)oc(=O)c1c3cc(OC(C)=O)c(OC(C)=O)cc3oc21 INCHI=InChI=1S/C21H14O9/c1-9(22)26-12-4-5-13-15(6-12)30-21(25)19-14-7-17(27-10(2)23)18(28-11(3)24)8-16(14)29-20(13)19/h4-8H,1-3H3 INCHIAUX=XZTLRBKHOHDMTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114060 SCANS=11626 62.455711 2830.0 66.742233 2674.0 73.955467 3083.0 78.03125 3320.0 100.095207 3248.0 137.243179 3356.0 211.601242 3441.0 239.033112 6664.0 257.043365 24623.0 267.028381 267284.0 273.864075 3517.0 284.03067 4296.0 285.038879 1247122.0 327.049347 1212107.0 368.05307 4981.0 368.951782 10551.0 369.059937 1848868.0 411.070343 2379203.0 423.219513 3565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114061 PEPMASS=433.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2074-56-8 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1ccc2c(c1)oc(=O)c1c3cc(OC(C)=O)c(OC(C)=O)cc3oc21 INCHI=InChI=1S/C21H14O9/c1-9(22)26-12-4-5-13-15(6-12)30-21(25)19-14-7-17(27-10(2)23)18(28-11(3)24)8-16(14)29-20(13)19/h4-8H,1-3H3 INCHIAUX=XZTLRBKHOHDMTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114061 SCANS=11627 50.586311 2726.0 52.305119 2371.0 52.771271 2511.0 73.941971 2649.0 84.365242 2391.0 84.880524 2637.0 90.09491 2390.0 113.582413 2533.0 140.351562 3081.0 244.735657 3021.0 268.944366 9837.0 304.954712 4386.0 305.963379 11030.0 433.052368 1156864.0 451.065308 5499.0 453.963226 2946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114062 PEPMASS=549.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PDBU CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC INCHI=InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 INCHIAUX=BQJRUJTZSGYBEZ-YVQNUNKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114062 SCANS=11628 72.91082 2487.0 82.404877 2680.0 87.045128 48966.0 92.383324 3723.0 94.015404 2643.0 104.291748 3129.0 127.044853 2935.0 173.490723 2559.0 397.20575 3168.0 503.265411 69507.0 549.267883 19559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114063 PEPMASS=527.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=PDBU CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC INCHI=InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 INCHIAUX=BQJRUJTZSGYBEZ-YVQNUNKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114063 SCANS=11629 60.323109 2904.0 66.730324 2650.0 68.339912 2839.0 69.033669 4133.0 71.049316 5368.0 71.915314 2782.0 73.676987 2808.0 76.509651 2581.0 79.053551 2830.0 82.382492 2745.0 83.048973 5121.0 104.263229 2975.0 111.041473 3970.0 113.737289 2954.0 125.260353 2650.0 149.343094 3016.0 156.841919 2708.0 171.597107 3362.0 173.096008 3042.0 181.083374 3510.0 181.100388 4754.0 187.112213 3812.0 195.116074 5322.0 199.112457 12111.0 208.714706 12778.0 211.111206 14674.0 223.110504 13268.0 241.121536 3388.0 251.105637 3958.0 251.142593 4764.0 265.158722 14739.0 267.136902 6561.0 283.169281 11634.0 293.153259 29816.0 311.16391 58164.0 315.134491 5953.0 318.122467 37178.0 329.173431 27217.0 333.14563 64867.0 351.15625 316045.0 369.167358 17875.0 370.347534 3431.0 417.230225 4023.0 439.208679 796357.0 527.261292 1190175.0 545.268127 13089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114064 PEPMASS=487.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=PDBU CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC INCHI=InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 INCHIAUX=BQJRUJTZSGYBEZ-YVQNUNKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114064 SCANS=11630 51.855438 2363.0 71.049301 2648.0 73.949127 2747.0 82.392052 3162.0 104.278847 3238.0 107.085274 6005.0 150.991211 2274.0 159.0802 2587.0 161.238663 2913.0 199.11142 4993.0 251.10936 2716.0 265.158936 2885.0 293.152344 24628.0 311.163544 230500.0 329.175781 17562.0 381.203735 4877.0 487.245697 3322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114065 PEPMASS=539.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PDBU CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC INCHI=InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 INCHIAUX=BQJRUJTZSGYBEZ-YVQNUNKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114065 SCANS=11631 52.59251 2565.0 54.587959 2263.0 55.15905 2745.0 60.536461 2684.0 66.740044 2258.0 76.126289 2453.0 78.28727 2428.0 82.397797 3366.0 104.279892 2480.0 129.683655 2514.0 136.20665 2832.0 273.075623 2957.0 318.612854 2627.0 448.351349 2683.0 539.240906 9467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114066 PEPMASS=691.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Haploperozide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O INCHI=InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 INCHIAUX=LLQBCHODNVGKSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114066 SCANS=11632 53.940861 3141.0 57.863781 3467.0 59.013229 13991.0 78.924942 3350.0 88.799202 3178.0 92.363251 4538.0 101.024117 23217.0 103.039993 7245.0 104.027267 3407.0 104.846184 3736.0 112.368927 3398.0 125.683762 4041.0 129.238129 3267.0 131.035141 7513.0 133.740967 3314.0 143.034271 7849.0 146.072586 3622.0 148.016357 6692.0 163.061401 27907.0 176.011475 803086.0 177.019104 13938.0 180.604172 4190.0 191.035065 2985424.0 198.031448 4885.0 205.07106 32479.0 233.0457 7723.0 277.713776 4379.0 337.093719 4013.0 430.187073 3712.0 499.142456 8037.0 645.204102 2157616.0 646.207092 6828.0 691.209351 173224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114067 PEPMASS=669.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haploperozide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O INCHI=InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 INCHIAUX=LLQBCHODNVGKSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114067 SCANS=11633 51.8624 3562.0 53.46706 3179.0 59.1824 3338.0 59.537498 3585.0 66.135551 3268.0 69.405899 3783.0 71.049347 15476.0 75.409309 3773.0 84.234596 3721.0 85.028679 18663.0 92.363853 5257.0 103.63295 3778.0 104.270622 5064.0 111.00547 3638.0 135.687256 3702.0 167.030777 6180.0 169.046997 20966.0 185.040543 35847.0 187.057266 16723.0 215.031067 411969.0 243.084076 25744.0 257.040771 22313.0 268.552704 4555.0 287.051605 58959.0 289.088806 5551.0 315.10495 21686.0 331.099152 274389.0 377.082886 105405.0 381.205994 4307.0 477.156342 293642.0 523.139954 110955.0 664.727661 6103.0 669.198914 8967277.0 673.711792 6189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114068 PEPMASS=647.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haploperozide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O INCHI=InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 INCHIAUX=LLQBCHODNVGKSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114068 SCANS=11634 57.03381 24500.0 69.03373 6869.0 71.049408 279754.0 71.641411 3992.0 73.02874 5866.0 75.044182 9399.0 83.049248 83914.0 85.028526 375788.0 87.044083 6670.0 90.153526 3792.0 92.365196 4589.0 97.028053 5490.0 99.043701 4272.0 107.616913 4564.0 111.043839 158337.0 113.059036 6559.0 127.038757 5350.0 129.054352 255131.0 133.028046 39181.0 145.050171 4388.0 147.064819 63680.0 149.059296 8335.0 153.053909 15477.0 163.059799 7006.0 165.055038 7526.0 178.025833 29803.0 192.354095 5964.0 193.049301 6839679.0 193.748184 6208.0 208.449921 18643.0 237.075928 7460.0 239.090225 40449.0 255.085449 6042.0 257.100708 31114.0 261.075958 8205.0 273.09668 17630.0 275.11261 19259.0 284.915802 3651.0 287.782471 3875.0 293.121704 78024.0 303.086639 8134.0 308.976318 4084.0 309.118317 18784.0 321.096161 67871.0 326.481995 4284.0 339.107025 24276.0 349.733368 4285.0 355.101532 388246.0 465.139374 47384.0 501.159363 388264.0 561.538818 4409.0 593.18573 19908.0 611.195374 8483.0 624.524231 3858.0 647.216003 113943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114069 PEPMASS=645.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Haploperozide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O INCHI=InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 INCHIAUX=LLQBCHODNVGKSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114069 SCANS=11635 52.166149 3299.0 59.013241 16586.0 60.52697 3305.0 62.201679 3318.0 71.013237 14407.0 72.99279 4279.0 73.029282 5958.0 85.029007 3776.0 89.02433 7561.0 90.901299 3347.0 92.361366 5124.0 101.024223 32722.0 103.039848 17579.0 109.299271 3990.0 109.535057 3706.0 111.842377 3809.0 125.024437 4786.0 131.034912 5092.0 136.182068 4554.0 143.034866 7072.0 145.050522 5683.0 148.016632 24504.0 157.941452 5503.0 163.061188 53073.0 174.95575 7885.0 176.011505 1297348.0 177.01915 32086.0 191.035065 4195690.0 192.038452 5972.0 205.071121 42113.0 213.054291 6309.0 233.046051 20149.0 273.110992 3393.0 278.431488 4170.0 304.914734 16220.0 317.940674 3749.0 337.089294 4443.0 372.903473 5759.0 406.971588 3269.0 499.145172 13348.0 518.273132 3501.0 645.204163 1957597.0 646.207764 14550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114070 PEPMASS=205.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[2-(3-Pyridinyl)-1-piperidinyl]ethanone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CCCCC1c1cccnc1 INCHI=InChI=1S/C12H16N2O/c1-10(15)14-8-3-2-6-12(14)11-5-4-7-13-9-11/h4-5,7,9,12H,2-3,6,8H2,1H3 INCHIAUX=DOBAEHHTUBAASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114070 SCANS=11636 51.398972 2193.0 55.934929 5002.0 65.542633 2561.0 73.95649 3041.0 78.459007 2715.0 78.582527 2087.0 79.449074 2024.0 79.631218 2152.0 80.049713 28647.0 84.081131 13150.0 89.941002 2313.0 92.381851 3118.0 105.021393 2397.0 105.934837 4737.0 120.080711 230986.0 128.950485 13705.0 135.944687 2900.0 136.0755 5629.0 146.096344 46525.0 146.96077 9664.0 149.02301 20125.0 161.107117 25142.0 162.115799 3986.0 163.122864 76495.0 163.940216 33171.0 163.96434 2419.0 164.106064 2462.0 181.95079 13531.0 186.955688 5790.0 187.122864 92757.0 188.106201 2908.0 202.440781 2396.0 205.133423 2333361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114071 PEPMASS=164.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-3-phenylpropanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13) INCHIAUX=VHVGNTVUSQUXPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114071 SCANS=11637 55.93486 46472.0 60.93856 4765.0 63.675228 2678.0 71.929787 4368.0 72.93734 6467.0 76.933212 13998.0 77.941223 4351.0 79.225883 3167.0 82.429237 3896.0 88.058197 2723.0 90.947853 26462.0 91.054321 1823488.0 93.06974 22500.0 94.943558 5623.0 100.957001 3830.0 103.054108 235351.0 105.934929 24112.0 107.950439 3908.0 116.951591 95492.0 117.057091 12002.0 117.945457 3219.0 117.959534 55799.0 118.06501 5100221.0 118.942169 12088.0 118.967216 85734.0 119.048492 14536.0 119.97467 26575.0 120.08065 1493735.0 121.064079 3821.0 123.945221 17924.0 134.962128 56263.0 135.945129 18548.0 135.969788 19202.0 136.075775 39476.0 136.952713 5674.0 140.972168 11120.0 150.956711 12202.0 153.955704 5412.0 157.793381 3112.0 159.091385 5686.0 160.111954 5739.0 163.940094 21073.0 163.964554 15157.0 164.070374 671841.0 178.123535 3047.0 181.950027 5554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114072 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-3-phenylpropanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13) INCHIAUX=VHVGNTVUSQUXPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114072 SCANS=11638 51.023472 2621.0 53.125191 2603.0 55.934872 4651.0 55.945869 4816.0 83.350777 2731.0 88.979446 2352.0 91.054329 640888.0 93.070107 3715.0 96.35939 2390.0 96.971748 37655.0 97.405937 2881.0 103.054161 122543.0 105.536079 2532.0 105.934738 10750.0 112.966614 76001.0 117.94561 12583.0 118.065048 2800791.0 119.048859 10960.0 120.080719 1807923.0 123.94619 3232.0 130.977341 11679.0 135.955917 4064.0 136.075455 32743.0 136.281616 3004.0 139.07576 3400.0 140.950684 12103.0 140.961823 49471.0 146.05983 4107.0 147.045105 3639.0 158.972229 55170.0 159.091965 4314.0 163.939972 33241.0 164.07045 1226734.0 181.950836 17290.0 181.988693 4009.0 182.080368 20930.0 182.190628 24457.0 205.344116 2920.0 217.951797 2615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114073 PEPMASS=180.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-3-phenylpropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13) INCHIAUX=VHVGNTVUSQUXPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114073 SCANS=11639 69.312134 2242.0 72.008797 799839.0 72.385933 2123.0 74.02446 527261.0 87.925072 39734.0 103.920197 65109.0 104.337013 3343.0 104.928238 15952.0 105.935539 9415.0 107.99099 2217.0 108.216553 2047.0 119.914398 4271.0 123.946533 19512.0 135.913223 8504.0 135.946167 10924.0 179.935425 2854.0 180.066376 328582.0 185.487915 2706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114074 PEPMASS=131.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114074 SCANS=11640 53.039341 76361.0 66.741058 14531.0 69.083801 15877.0 71.930122 32948.0 89.856743 15483.0 89.940392 93126.0 92.373093 18233.0 93.12661 14634.0 95.049683 16735.0 101.920723 16517.0 103.054619 5512556.0 105.232651 15283.0 107.950623 69971.0 125.960876 22039.0 130.966293 72941.0 131.049194 2503468.0 148.977097 37214.0 246.532608 13386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114075 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114075 SCANS=11641 52.19136 4636.0 68.57579 5857.0 75.605721 4878.0 82.399986 5378.0 89.680206 4474.0 90.357018 4060.0 92.377052 7925.0 103.054604 299417.0 121.028511 7300.0 123.981277 4390.0 131.049194 1244537.0 149.023697 51898.0 149.059555 18788.0 149.09581 6514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114076 PEPMASS=131.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114076 SCANS=11642 53.03912 29296.0 71.929703 71280.0 72.937538 27455.0 77.038712 3623.0 82.381577 3425.0 89.940002 86457.0 90.947891 13440.0 95.049217 10733.0 97.007843 9778.0 102.046471 9688.0 103.05426 2073955.0 107.950417 108264.0 113.96344 3209.0 116.146912 2234.0 125.961067 101640.0 130.966461 60001.0 131.04924 788836.0 136.182846 2614.0 144.081116 11651.0 148.97699 89358.0 157.934006 2293.0 171.99295 5858.0 194.848083 2445.0 279.470428 2635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114077 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114077 SCANS=11643 61.011219 3817.0 62.520351 1988.0 66.732407 2383.0 98.67028 2212.0 99.003288 2415.0 101.191818 1924.0 103.054192 180823.0 118.641876 2391.0 121.028473 8674.0 131.04924 666045.0 136.192154 2900.0 138.724182 2120.0 145.469345 2173.0 149.023239 43545.0 149.060043 14428.0 149.096497 4284.0 169.034225 7459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114078 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114078 SCANS=11644 59.961349 1720.0 61.988049 11261.0 66.632843 1672.0 76.632004 1768.0 87.925079 3533.0 102.948967 8319.0 104.296066 1897.0 118.135468 1973.0 118.666931 2850.0 118.920341 2268.0 118.966309 17442.0 119.050278 3885.0 126.985481 2923.0 131.333145 2156.0 131.345032 1833.0 136.22554 2819.0 146.867294 2309.0 147.045212 22869.0 164.302353 2196.0 173.278442 2029.0 185.425873 2600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114079 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114079 SCANS=11645 61.988022 69854.0 63.01125 1960.0 63.277229 1948.0 87.169891 2000.0 87.925133 10752.0 90.933632 2496.0 90.971413 3622.0 91.833366 1870.0 97.475983 1759.0 102.948936 15240.0 103.920486 3258.0 118.966263 78828.0 119.050507 11706.0 119.738983 2297.0 146.961273 3199.0 147.045135 19917.0 164.024109 2157.0 182.046188 2057.0 202.513245 2067.0 234.205307 1967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114080 PEPMASS=417.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sarsasapogenin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 INCHIAUX=GMBQZIIUCVWOCD-WWASVFFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114080 SCANS=11646 65.508759 2082.0 69.070259 24540.0 81.069801 5258.0 95.085861 3693.0 97.064407 3685.0 105.070007 2784.0 109.100792 4306.0 114.49353 2470.0 115.075203 6017.0 121.101257 4141.0 125.09581 11704.0 131.086105 2312.0 133.100449 2772.0 135.116623 5751.0 145.100906 10946.0 147.116974 26896.0 159.116638 16708.0 161.132202 15572.0 173.131836 14186.0 255.210175 108754.0 273.220673 253228.0 285.255249 3347.0 417.33548 350471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114081 PEPMASS=399.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sarsasapogenin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 INCHIAUX=GMBQZIIUCVWOCD-WWASVFFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114081 SCANS=11647 55.054611 4310.0 57.033901 3584.0 66.990013 2814.0 67.054497 4995.0 69.070221 152501.0 73.065033 17665.0 76.098686 2531.0 81.070213 26986.0 83.085899 14642.0 92.384338 3584.0 93.069672 5633.0 95.085709 32564.0 97.064743 30670.0 99.080383 11451.0 104.29628 3144.0 105.069672 13283.0 107.085358 20854.0 109.101357 23612.0 115.075378 41383.0 117.069572 2978.0 119.085297 5709.0 121.101067 47183.0 123.116913 5653.0 125.096062 22910.0 125.894653 2447.0 127.111778 13247.0 131.084732 3244.0 133.100693 14305.0 135.116928 33289.0 139.111801 3046.0 145.100891 26391.0 147.116867 26392.0 149.132385 27023.0 157.980057 3215.0 159.116699 17542.0 161.132202 48332.0 163.147736 15808.0 168.093826 3056.0 173.132263 16468.0 175.147751 16007.0 181.121796 15874.0 185.132523 3364.0 189.163788 12443.0 201.163055 3656.0 203.178894 13802.0 215.179718 4091.0 217.195587 27453.0 255.210312 432348.0 257.223755 4015.0 273.219971 12047.0 283.24234 4787.0 285.25705 196203.0 363.305481 3126.0 381.314362 107980.0 399.253693 33252.0 399.324951 625954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114082 PEPMASS=456.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinol yl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H23N3O5/c28-22(25-16-8-9-20-21(12-16)32-15-31-20)14-27-19-7-3-2-6-17(19)18(13-23(27)29)24(30)26-10-4-1-5-11-26/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2,(H,25,28) INCHIAUX=JPNGWVWWSSAPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114082 SCANS=11648 82.396927 2895.0 124.31176 3071.0 136.204651 3479.0 271.106995 13168.0 321.083923 7821.0 371.136414 49880.0 416.199188 4166.0 438.138123 6570.0 453.674225 5727.0 456.185089 6940205.0 458.725006 5930.0 465.182159 3552.0 496.185364 4833.0 497.216248 15557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114083 PEPMASS=434.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinol yl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H23N3O5/c28-22(25-16-8-9-20-21(12-16)32-15-31-20)14-27-19-7-3-2-6-17(19)18(13-23(27)29)24(30)26-10-4-1-5-11-26/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2,(H,25,28) INCHIAUX=JPNGWVWWSSAPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114083 SCANS=11649 61.116058 3345.0 74.534691 3127.0 92.914192 3068.0 98.060013 30808.0 98.096512 5857.0 100.075882 32538.0 106.436371 3406.0 112.074867 4317.0 114.055237 16135.0 130.06546 3438.0 136.206116 3296.0 148.426529 3475.0 153.439728 3233.0 156.044327 3734.0 156.080795 3991.0 158.059998 13014.0 186.055038 57553.0 227.11673 6873.0 229.096695 3992.0 243.112717 42821.0 257.128601 33648.0 259.107483 108198.0 269.128296 482123.0 271.107513 1534696.0 285.213654 3407.0 297.12326 1996276.0 297.760284 6116.0 298.126556 5702.0 299.102386 5420016.0 300.449463 6230.0 310.154297 13663.0 312.133606 48615.0 434.146973 123769.0 434.209656 29084.0 764.316223 3599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114084 PEPMASS=432.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinol yl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H23N3O5/c28-22(25-16-8-9-20-21(12-16)32-15-31-20)14-27-19-7-3-2-6-17(19)18(13-23(27)29)24(30)26-10-4-1-5-11-26/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2,(H,25,28) INCHIAUX=JPNGWVWWSSAPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114084 SCANS=11650 60.805302 3639.0 64.841408 3273.0 66.747643 4188.0 67.942528 3423.0 68.050377 5666.0 68.476593 3640.0 84.045967 10875.0 86.024567 4960.0 86.061188 501536.0 92.385963 4080.0 98.503014 3806.0 104.291771 4389.0 116.050697 16639.0 128.050766 474387.0 130.066544 54838.0 131.037415 26080.0 132.045654 8370.0 134.024765 7443.0 134.097656 23914.0 136.040436 17989.0 142.066071 22134.0 144.045731 90790.0 146.061234 7668.0 156.045761 88796.0 156.082169 38345.0 157.053528 356457.0 158.024979 175225.0 158.061249 243041.0 172.040726 173847.0 174.056351 145952.0 176.035782 96401.0 182.018021 3384.0 183.093201 15185.0 184.040588 1140209.0 185.048492 114524.0 197.108749 4972.0 202.051254 262526.0 209.110001 4604.0 211.089355 4956.0 215.08284 3717.0 225.139648 19007.0 226.124207 5318.0 227.119568 25097.0 228.102844 15897.0 229.098465 332366.0 241.098312 5917.0 241.13475 110267.0 243.114105 253292.0 245.093323 102549.0 255.114029 115871.0 257.093475 443459.0 269.101349 4578.0 269.1297 151038.0 271.109253 1658286.0 273.08844 526794.0 289.122131 5287.0 295.108978 81593.0 297.088959 93178.0 315.09848 21097.0 319.146851 5430.0 374.187531 4540.0 404.195862 16699.0 415.85553 4240.0 432.197174 5852808.0 434.560852 4407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114085 PEPMASS=478.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinol yl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H23N3O5/c28-22(25-16-8-9-20-21(12-16)32-15-31-20)14-27-19-7-3-2-6-17(19)18(13-23(27)29)24(30)26-10-4-1-5-11-26/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2,(H,25,28) INCHIAUX=JPNGWVWWSSAPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114085 SCANS=11651 66.753448 2721.0 73.964508 3251.0 75.93512 2518.0 86.061287 4961.0 107.343819 2743.0 118.674408 2862.0 128.051025 17054.0 136.2314 2800.0 157.053787 5125.0 158.025635 3526.0 158.061218 4948.0 178.229492 2704.0 184.040726 25197.0 202.052628 4115.0 229.100159 2695.0 241.134964 6123.0 243.114517 11692.0 250.010223 2440.0 255.114639 6313.0 257.094818 5951.0 269.131561 20180.0 271.109039 52816.0 273.089478 5014.0 295.108734 4586.0 297.091095 2533.0 365.396606 2810.0 432.150085 44124.0 432.193115 226751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114086 PEPMASS=470.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-8-5-9-21(14-20)29-25(32)17-31-24-11-4-3-10-22(24)23(15-26(31)33)27(34)30-13-12-18-6-1-2-7-19(18)16-30/h1-11,14-15H,12-13,16-17H2,(H,29,32) INCHIAUX=GCCDWTBLYKNDPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114086 SCANS=11652 69.118584 3014.0 79.945976 2728.0 82.399582 2861.0 92.376732 3608.0 104.282288 2741.0 112.944656 2660.0 116.050484 6222.0 119.55368 2641.0 126.011452 57562.0 128.050323 48230.0 129.976379 4703.0 130.065918 29164.0 132.045929 2745.0 142.065918 39403.0 144.045441 12993.0 156.045288 3281.0 157.052795 11294.0 158.024551 3515.0 158.060989 54085.0 168.045303 10844.0 172.039978 10636.0 184.040176 43850.0 186.055786 235460.0 189.324142 3423.0 270.583069 2675.0 271.124237 5146.0 273.13916 2921.0 275.118408 5265.0 287.11972 6067.0 289.135406 4062.0 299.118469 11814.0 303.114075 72570.0 311.060181 3735.0 315.11618 6129.0 317.128967 74783.0 319.108704 13693.0 343.109436 81615.0 423.674835 2709.0 470.128021 1113476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114087 PEPMASS=472.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-8-5-9-21(14-20)29-25(32)17-31-24-11-4-3-10-22(24)23(15-26(31)33)27(34)30-13-12-18-6-1-2-7-19(18)16-30/h1-11,14-15H,12-13,16-17H2,(H,29,32) INCHIAUX=GCCDWTBLYKNDPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114087 SCANS=11653 54.43766 2415.0 92.365021 4249.0 130.065277 28311.0 132.080795 337138.0 133.052307 3260.0 136.189743 3481.0 146.096268 42462.0 158.060074 131018.0 160.075775 31354.0 186.054993 130412.0 249.351227 2675.0 261.139282 5071.0 271.122742 4318.0 273.13916 6785.0 289.133698 27420.0 305.128052 136965.0 317.128082 395191.0 343.107086 4338.0 345.123108 1624607.0 352.058075 3102.0 358.154907 13972.0 397.354828 3654.0 472.141418 119662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114088 PEPMASS=494.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-8-5-9-21(14-20)29-25(32)17-31-24-11-4-3-10-22(24)23(15-26(31)33)27(34)30-13-12-18-6-1-2-7-19(18)16-30/h1-11,14-15H,12-13,16-17H2,(H,29,32) INCHIAUX=GCCDWTBLYKNDPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114088 SCANS=11654 52.335468 2618.0 57.126209 2466.0 65.244911 2955.0 73.941353 3983.0 92.360001 2880.0 157.94429 3110.0 161.445404 3269.0 189.334061 2962.0 203.303757 2899.0 253.882492 3260.0 265.389587 2957.0 288.296936 3402.0 288.833984 2912.0 363.050537 153973.0 494.123962 2200330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114089 PEPMASS=516.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-8-5-9-21(14-20)29-25(32)17-31-24-11-4-3-10-22(24)23(15-26(31)33)27(34)30-13-12-18-6-1-2-7-19(18)16-30/h1-11,14-15H,12-13,16-17H2,(H,29,32) INCHIAUX=GCCDWTBLYKNDPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114089 SCANS=11655 61.747231 2435.0 85.574837 2417.0 92.37722 3654.0 108.839653 2628.0 108.910141 2671.0 157.970032 2470.0 174.956345 4249.0 186.056595 3434.0 209.083359 9794.0 397.898956 2993.0 470.127563 54377.0 530.914673 2643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114090 PEPMASS=388.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-((2E)-3-phenylprop-2-enoylamino)-5-(ethoxycarbonyl)-4-methylthiophene- 3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)C=Cc2ccccc2)c(C(=O)OCC)c1C INCHI=InChI=1S/C20H21NO5S/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)27-18(16)21-15(22)12-11-14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,21,22)/b12-11+ INCHIAUX=IDMMHVLXKOFIIR-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114090 SCANS=11656 51.231941 2848.0 55.79203 2644.0 64.461151 2786.0 65.061417 2556.0 75.159576 3164.0 77.038727 6297.0 82.395813 2687.0 87.571571 2988.0 92.375267 2878.0 97.079269 3780.0 102.046127 4467.0 103.054123 387548.0 111.606743 3110.0 131.049057 4051720.0 132.052567 15232.0 140.016296 5115.0 147.632156 3220.0 184.006729 5243.0 212.037247 79731.0 230.046738 5115.0 257.070587 5766.0 258.078278 71254.0 324.06955 4043.0 342.078674 438402.0 360.088196 4050.0 388.119995 67123.0 388.281647 4281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114091 PEPMASS=410.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-((2E)-3-phenylprop-2-enoylamino)-5-(ethoxycarbonyl)-4-methylthiophene- 3-carboxylate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)C=Cc2ccccc2)c(C(=O)OCC)c1C INCHI=InChI=1S/C20H21NO5S/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)27-18(16)21-15(22)12-11-14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,21,22)/b12-11+ INCHIAUX=IDMMHVLXKOFIIR-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114091 SCANS=11657 53.786179 2540.0 74.008408 3211.0 75.736961 2389.0 195.968597 2258.0 385.580231 2674.0 405.088287 2693.0 410.102386 664493.0 428.113312 151543.0 428.171234 3162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114092 PEPMASS=386.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-((2E)-3-phenylprop-2-enoylamino)-5-(ethoxycarbonyl)-4-methylthiophene- 3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)C=Cc2ccccc2)c(C(=O)OCC)c1C INCHI=InChI=1S/C20H21NO5S/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)27-18(16)21-15(22)12-11-14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,21,22)/b12-11+ INCHIAUX=IDMMHVLXKOFIIR-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114092 SCANS=11658 71.932961 2159.0 112.985474 10915.0 118.658127 3189.0 132.831177 2236.0 136.212997 2287.0 138.001862 4883.0 152.989059 8976.0 177.358582 2453.0 184.043945 10847.0 194.027832 4338.0 210.022232 3936.0 236.038315 4095.0 267.780487 2371.0 277.855316 2457.0 283.007751 2500.0 314.086426 12501.0 351.093414 2430.0 386.107025 363559.0 399.001038 2332.0 473.328888 2671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114093 PEPMASS=321.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-Thymidylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)nc1O INCHI=InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 INCHIAUX=GYOZYWVXFNDGLU-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114093 SCANS=11659 75.518379 16296.0 76.180519 17826.0 78.958961 4971529.0 82.39537 20208.0 92.374001 20037.0 96.969749 953058.0 96.976608 36413.0 104.282066 25801.0 125.035889 2372685.0 127.681747 18755.0 145.79567 18888.0 150.98053 37435.0 154.540527 16736.0 176.996078 854456.0 179.323639 17661.0 195.006683 3830190.0 210.926956 26457.0 249.583923 18091.0 278.044861 38220.0 321.049744 10116152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114094 PEPMASS=229.6 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=minocycline///MinocyclineHCl///minocycline(1-)///minocycline hydrochloride///Minocycline///minocycline zwitterion CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(=N)O)C(=O)C3(O)C(O)=C1C2=O INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114094 SCANS=11660 55.901749 2529.0 61.569321 2511.0 66.768311 2414.0 70.775627 2678.0 72.044212 13779.0 76.195183 3062.0 84.081017 17487.0 84.199928 2417.0 98.059357 12103.0 101.64753 2626.0 111.842323 2373.0 126.054642 10121.0 136.567154 5357.0 143.156403 2513.0 150.564117 3951.0 154.049286 4249.0 156.577179 18854.0 162.577026 4361.0 163.081085 4056.0 163.584152 4303.0 164.08873 37792.0 164.590332 5374.0 165.581955 23526.0 170.087784 3781.0 170.562012 10789.0 172.588516 2576.0 173.094284 28336.0 176.574265 16291.0 177.581741 4766.0 184.086136 39928.0 184.560516 4424.0 184.587006 3728.0 190.571732 14993.0 198.083954 33563.0 199.577499 18732.0 204.569305 14717.0 207.089645 27912.0 207.590286 3138.0 211.969482 4149.0 212.079971 10860.0 213.574509 266704.0 214.076141 44710.0 215.562912 3192.0 221.086334 2026825.0 221.587875 302157.0 222.579514 25047.0 223.080109 2987.0 229.235153 9748.0 230.091614 253708.0 230.593094 41753.0 241.599899 3859.0 269.495605 2792.0 273.100433 4686.0 288.122345 22305.0 325.058746 4851.0 356.114105 3770.0 368.112244 4200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114095 PEPMASS=458.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=minocycline///MinocyclineHCl///minocycline(1-)///minocycline hydrochloride///Minocycline///minocycline zwitterion CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(=N)O)C(=O)C3(O)C(O)=C1C2=O INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114095 SCANS=11661 58.065022 3565.0 67.292892 2609.0 72.095947 2709.0 78.141457 2557.0 84.080627 4349.0 98.059723 18286.0 100.412407 2648.0 104.314247 3571.0 107.196487 2803.0 126.053787 10174.0 154.050018 20092.0 189.118469 2546.0 198.323044 3113.0 206.425385 2639.0 214.421646 2694.0 215.055679 5504.0 215.564911 2853.0 230.079926 15557.0 283.08432 21759.0 288.121979 3970.0 298.105469 17052.0 300.122498 6231.0 324.122467 10396.0 328.117065 2925.0 337.094086 52665.0 350.102112 3674.0 352.117188 95741.0 353.087341 18480.0 355.160126 3486.0 363.072571 5917.0 367.163666 10676.0 368.113098 5963.0 371.152527 2679.0 378.09375 4047.0 380.134247 4733.0 381.084778 4433.0 395.158783 17757.0 396.105865 15811.0 423.154785 14784.0 441.164948 799925.0 458.191589 560650.0 458.269989 3693.0 459.173279 18902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114096 PEPMASS=456.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=minocycline///MinocyclineHCl///minocycline(1-)///minocycline hydrochloride///Minocycline///minocycline zwitterion CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(=N)O)C(=O)C3(O)C(O)=C1C2=O INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114096 SCANS=11662 60.54034 2400.0 67.739166 2510.0 73.782547 2481.0 82.431793 2808.0 97.142792 2299.0 117.888397 2552.0 124.885963 2562.0 125.071541 2925.0 169.061722 2555.0 180.029633 11922.0 251.740311 2965.0 274.600891 2532.0 286.108582 73704.0 322.111786 3757.0 328.098663 2462.0 350.104279 5389.0 368.651123 3266.0 371.161591 53507.0 394.094513 12183.0 411.117981 2989.0 413.171814 56404.0 439.1474 19085.0 450.610687 2625.0 450.859009 2558.0 456.177124 162721.0 456.249176 5541.0 457.161285 5410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114097 PEPMASS=444.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-phenylethyl)-4-[(3,4,5-trimethoxyphenyl)methylene]-2-hydroisoquinoline-1, 3-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)N(CCc3ccccc3)C(=O)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-23-16-19(17-24(32-2)25(23)33-3)15-22-20-11-7-8-12-21(20)26(29)28(27(22)30)14-13-18-9-5-4-6-10-18/h4-12,15-17H,13-14H2,1-3H3/b22-15- INCHIAUX=BCUPZIFKDUDMJL-JCMHNJIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114097 SCANS=11663 66.754517 2673.0 71.02832 2771.0 73.968246 3234.0 79.054443 27369.0 103.054024 23081.0 105.069862 693852.0 115.054558 3569.0 119.085091 4440.0 128.600021 2708.0 154.061951 3964.0 167.07019 6893.0 168.762741 2726.0 181.086197 4349.0 195.064194 22686.0 211.036697 12672.0 223.074875 4082.0 224.08226 3589.0 237.091019 12388.0 238.098099 5289.0 250.065674 9294.0 252.079697 3058.0 252.115509 3682.0 254.093521 5098.0 262.061707 6748.0 264.075958 4606.0 264.128296 3648.0 265.049438 23817.0 265.081573 5771.0 266.093872 18341.0 267.065857 13726.0 267.101715 17323.0 267.142212 2884.0 271.133087 13497.0 276.101166 7225.0 278.057251 4329.0 279.064117 35463.0 279.093353 3607.0 280.072632 17819.0 282.088043 39307.0 290.056763 44955.0 293.04364 86819.0 294.076721 6254.0 295.09552 4956.0 297.111572 118078.0 308.066315 172926.0 309.072296 29892.0 322.103271 8294.0 323.09079 1022045.0 324.087677 3616.0 339.109619 5127.0 340.116028 17762.0 416.187195 7181.0 429.161621 4994.0 441.773743 4336.0 444.179932 2511271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114098 PEPMASS=466.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-phenylethyl)-4-[(3,4,5-trimethoxyphenyl)methylene]-2-hydroisoquinoline-1, 3-dione CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)N(CCc3ccccc3)C(=O)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-23-16-19(17-24(32-2)25(23)33-3)15-22-20-11-7-8-12-21(20)26(29)28(27(22)30)14-13-18-9-5-4-6-10-18/h4-12,15-17H,13-14H2,1-3H3/b22-15- INCHIAUX=BCUPZIFKDUDMJL-JCMHNJIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114098 SCANS=11664 50.421558 2314.0 52.154869 2401.0 101.507469 2320.0 117.217003 2735.0 263.896362 2672.0 466.161987 805412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114099 PEPMASS=313.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=e-64c CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCN=C(O)C(CC(C)C)N=C(O)C1OC1C(=O)O INCHI=InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=SCMSYZJDIQPSDI-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114099 SCANS=11665 53.929668 2352.0 57.31126 2399.0 58.02935 10300.0 70.667229 2554.0 72.008827 25363.0 72.992706 14072.0 74.024406 10735.0 82.065887 6075.0 85.016647 26916.0 85.065689 209436.0 86.025063 2956.0 87.008583 202936.0 92.379822 3856.0 95.025177 3851.0 99.081268 4859.0 111.081596 3452.0 112.113167 29110.0 114.092278 68311.0 123.350227 2672.0 126.092758 9993.0 128.108063 149462.0 129.092346 29008.0 130.087204 2967.0 138.092529 15205.0 140.1082 66489.0 142.087677 12551.0 143.11879 13328.0 146.961884 3537.0 154.087357 4773.0 156.025482 2849.0 156.102966 21319.0 157.135056 4958.0 166.159973 11651.0 168.089966 4715.0 171.114166 3448.0 172.097565 2703.0 181.098404 4726.0 182.155121 16517.0 184.170731 728366.0 185.398224 2664.0 196.08609 12828.0 196.170807 213319.0 197.166092 4254.0 199.182373 4268.0 209.165695 3065.0 211.088638 6369.0 211.181198 24858.0 211.85257 2925.0 213.197327 103205.0 216.16011 54287.0 221.129517 10983.0 223.144516 3201.0 224.166687 4758.0 225.161163 74291.0 225.197311 428438.0 228.160965 5851.0 236.153564 6674.0 237.1604 3954.0 238.144791 13722.0 239.176682 3860.0 241.19223 281558.0 251.176666 130302.0 257.187134 12005.0 267.171082 12423.0 268.143768 4815.0 269.187225 286100.0 285.182434 34232.0 295.133453 3375.0 295.165314 19850.0 313.177002 421790.0 319.38324 3382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114100 PEPMASS=315.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=e-64c CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCN=C(O)C(CC(C)C)N=C(O)C1OC1C(=O)O INCHI=InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=SCMSYZJDIQPSDI-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114100 SCANS=11666 53.487099 2408.0 55.018379 3013.0 57.66716 2282.0 69.070259 92678.0 71.013107 28674.0 71.085876 104442.0 84.081207 4517.0 86.024353 4937.0 86.096626 149363.0 88.039284 4853.0 88.112267 1237942.0 89.023178 30017.0 101.023209 4292.0 104.034157 9382.0 104.277168 3021.0 116.034271 4150.0 124.299553 3305.0 132.017914 4170.0 132.02916 129985.0 136.199234 3235.0 144.029099 69304.0 156.102112 17200.0 156.174316 26365.0 157.323929 2542.0 158.044739 9803.0 172.097107 16605.0 175.205551 2816.0 177.830933 2895.0 184.169708 3891.0 200.091568 429396.0 201.19696 12331.0 211.180756 5962.0 218.102386 44576.0 228.086807 30598.0 241.191116 3391.0 297.17868 2950.0 315.19101 1122631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114101 PEPMASS=337.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=e-64c CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCN=C(O)C(CC(C)C)N=C(O)C1OC1C(=O)O INCHI=InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=SCMSYZJDIQPSDI-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114101 SCANS=11667 69.659973 2131.0 79.42601 2203.0 91.594421 2478.0 92.833328 2391.0 107.160927 2462.0 128.38588 2469.0 137.331909 2837.0 138.950912 2167.0 207.856583 2433.0 223.177887 341643.0 233.160034 3082.0 241.190018 9406.0 263.17157 24358.0 293.184723 4094.0 309.177551 18555.0 337.172852 835979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114102 PEPMASS=359.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=e-64c CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCN=C(O)C(CC(C)C)N=C(O)C1OC1C(=O)O INCHI=InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=SCMSYZJDIQPSDI-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114102 SCANS=11668 58.06665 2107.0 63.35648 2405.0 66.065987 2263.0 73.949883 3504.0 80.759163 2013.0 95.870323 2497.0 96.344513 2601.0 130.994171 2342.0 239.829071 2491.0 250.979263 2764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114103 PEPMASS=768.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114103 SCANS=11669 59.139671 4289.0 64.14389 4567.0 86.639969 4109.0 92.384277 4888.0 118.658943 4994.0 130.782974 4799.0 206.760941 4272.0 232.894867 3793.0 292.821106 3701.0 315.120331 4512.0 323.966431 5265.0 382.109772 4464.0 388.562683 4521.0 573.204712 23541.0 691.25415 6922.0 716.26532 5148.0 762.79364 18711.0 766.267456 5349.0 768.283142 11165144.0 773.826477 20452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114104 PEPMASS=768.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114104 SCANS=11670 54.75396 4077.0 66.767868 3900.0 205.147659 4547.0 568.264404 4846.0 768.282471 5811799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114105 PEPMASS=746.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114105 SCANS=11671 53.03915 19910.0 89.808723 4254.0 92.383842 5301.0 102.271713 4621.0 104.290848 3708.0 105.033524 532413.0 107.060173 31028.0 109.076103 106702.0 118.657997 6951.0 135.055283 406352.0 147.055588 7076.0 149.589142 4344.0 152.062103 50827.0 157.984451 4145.0 165.069916 79680.0 166.07782 23669.0 167.085602 2497601.0 186.754074 3945.0 223.08287 5608.0 225.090759 25307.0 231.864456 4373.0 239.081375 7255.0 250.085602 6227.0 251.08078 8963.0 275.117401 126484.0 275.148376 7272.0 301.132843 30051.0 329.127991 427588.0 340.141968 6744.0 355.145142 16397.0 358.15448 1392973.0 430.189819 85660.0 433.154938 75465.0 469.188507 5162.0 495.201599 4892.0 523.200928 303472.0 534.213623 7454.0 552.227661 1515630.0 615.158142 4532.0 624.263916 92847.0 627.231262 4864.0 746.300476 1563702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114106 PEPMASS=790.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114106 SCANS=11672 61.98798 4436.0 66.750427 4239.0 75.693314 3293.0 78.207817 3292.0 84.997917 3681.0 92.386726 5670.0 94.960808 3497.0 128.832932 3504.0 133.040848 41538.0 159.019882 9067.0 165.071609 5092.0 167.086792 470322.0 248.072159 19118.0 339.117462 5196.0 356.140167 8703.0 382.119324 90238.0 408.099091 567647.0 550.211914 5209.0 576.193481 576170.0 656.521179 4582.0 744.28772 1403640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114107 PEPMASS=746.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114107 SCANS=11673 53.039001 19016.0 55.17028 3741.0 64.977547 4625.0 73.968117 5314.0 81.498848 4026.0 94.39875 4804.0 105.033371 566469.0 107.060158 41755.0 109.07589 110434.0 112.380653 3937.0 118.679451 5348.0 135.055084 463438.0 147.054825 6871.0 152.061996 59753.0 165.069473 87316.0 166.078049 29754.0 167.085312 2929986.0 168.093079 4690.0 195.090591 16519.0 197.069656 5194.0 220.695648 3829.0 223.087143 15072.0 225.089386 32973.0 239.080765 9082.0 251.080948 17586.0 257.275787 4498.0 273.137573 4530.0 275.117371 165588.0 301.133636 27121.0 329.127502 474047.0 355.142273 15841.0 358.154114 1637715.0 417.15979 4373.0 430.190399 87848.0 433.153412 88097.0 469.188416 6184.0 495.206085 6509.0 523.200684 319801.0 534.216919 5779.0 552.227234 1608498.0 624.263306 92432.0 627.233032 7515.0 746.299744 1493106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114108 PEPMASS=790.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114108 SCANS=11674 59.254349 3989.0 64.92701 3507.0 66.346138 3939.0 72.690948 3248.0 73.971649 3669.0 82.417747 5327.0 97.178596 4208.0 112.985428 14128.0 118.682327 4786.0 120.612213 3696.0 133.040421 60796.0 136.239716 4205.0 148.948471 3313.0 152.877289 3451.0 159.020126 18070.0 165.069534 5625.0 167.086227 518960.0 194.097458 5787.0 248.071762 20684.0 303.217682 7110.0 356.140442 23971.0 382.11969 106227.0 408.098816 611324.0 550.21637 6982.0 576.193176 591272.0 744.288025 1217027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114109 PEPMASS=744.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114109 SCANS=11675 73.963387 4182.0 80.475487 3403.0 88.313263 3591.0 92.386047 4265.0 104.29892 6183.0 106.392662 3644.0 109.361633 3790.0 112.619858 3577.0 118.118736 4235.0 133.040939 152070.0 136.230225 4936.0 147.523514 4352.0 157.989288 4369.0 159.020065 58229.0 165.07164 22347.0 167.086807 1068715.0 194.098038 17399.0 222.092865 4601.0 248.071457 52715.0 266.998505 5264.0 313.134613 4930.0 339.112183 9049.0 356.13974 30608.0 362.094543 5014.0 365.095642 4954.0 380.106842 5336.0 382.119873 206317.0 408.099091 1388682.0 550.214905 59981.0 576.193298 1204157.0 744.287842 2069846.0 745.293091 14328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114110 PEPMASS=744.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114110 SCANS=11676 66.752068 3575.0 81.544281 3993.0 104.298424 4707.0 112.985611 4861.0 133.040756 145296.0 136.230301 4824.0 155.552429 3446.0 159.020248 34785.0 161.973907 4220.0 163.916092 3356.0 165.070541 28054.0 167.086639 964000.0 194.097778 21529.0 248.072128 36463.0 313.133972 13412.0 339.113495 20617.0 356.141113 24955.0 362.093231 5585.0 365.091217 6293.0 382.119751 187199.0 408.098938 1174898.0 550.214417 52986.0 576.193176 830077.0 693.156738 4394.0 744.288086 1480127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114111 PEPMASS=128.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114111 SCANS=11677 59.150459 14213.0 82.029716 83093.0 95.117172 13409.0 104.289597 15858.0 128.035385 2329196.0 144.286728 14995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114112 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114112 SCANS=11678 56.05024 56714.0 58.530659 9864.0 70.065811 22808.0 75.58638 11330.0 78.99778 24866.0 84.045013 4487741.0 84.081352 870470.0 88.9533 23446.0 95.938347 12682.0 95.945137 11433.0 97.008034 198278.0 98.641823 11402.0 98.649178 11843.0 120.023933 44628.0 130.050018 746828.0 130.086487 301546.0 142.483215 10628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114113 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114113 SCANS=11679 58.029259 116985.0 59.01342 810576.0 65.103951 9808.0 79.423866 9273.0 84.045624 20728.0 92.391281 13650.0 98.02433 12328.0 100.040451 46999.0 100.076828 388281.0 102.056168 1509928.0 102.438927 10884.0 121.805634 12229.0 126.056282 179265.0 128.035446 2307834.0 133.933456 10870.0 144.066788 875634.0 146.046021 282676.0 170.046143 780211.0 184.272934 10231.0 188.056732 1182384.0 206.419296 10107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114114 PEPMASS=369.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1OC INCHI=InChI=1S/C18H14N2O7/c1-25-14-7-6-10(9-15(14)26-2)16-12(18(22)27-19-16)8-11-4-3-5-13(17(11)21)20(23)24/h3-9,21H,1-2H3/b12-8- INCHIAUX=AHKXUFFQFOXIMN-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114114 SCANS=11680 52.638081 2849.0 59.635651 2841.0 117.959053 2993.0 118.992607 97883.0 146.024353 6429.0 148.040665 51085.0 162.019852 128852.0 164.927689 26097.0 168.989349 22396.0 170.986786 4573.0 174.956131 6541.0 176.022888 1637349.0 178.013519 5272.0 180.56897 3202.0 190.993515 4998.0 193.96611 3185.0 203.009811 7192.0 232.914719 20189.0 232.985687 3877.0 252.991516 3837.0 282.98114 20163.0 283.04718 5324.0 297.05072 6828.0 300.902496 6443.0 304.983154 14111.0 309.051392 32959.0 311.030914 29085.0 325.047394 42592.0 326.055237 58814.0 328.984772 14266.0 337.047028 64458.0 339.026398 93356.0 341.078033 718347.0 348.973206 23200.0 353.041382 26729.0 354.049713 171518.0 367.224396 4422.0 368.97879 430279.0 369.072998 5274136.0 370.935669 5058.0 464.268707 3434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114115 PEPMASS=371.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1OC INCHI=InChI=1S/C18H14N2O7/c1-25-14-7-6-10(9-15(14)26-2)16-12(18(22)27-19-16)8-11-4-3-5-13(17(11)21)20(23)24/h3-9,21H,1-2H3/b12-8- INCHIAUX=AHKXUFFQFOXIMN-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114115 SCANS=11681 53.039139 3599.0 79.054321 10659.0 86.096237 2693.0 92.377533 3118.0 99.199852 2669.0 109.028793 4684.0 109.064911 4625.0 111.007118 4904.0 114.127663 5984.0 122.036423 11822.0 126.03109 5531.0 136.210953 3534.0 155.07019 13410.0 165.054565 2528238.0 166.0578 10850.0 243.049088 4841.0 298.090973 38686.0 353.074646 3484.0 371.089844 3681.0 371.180817 87090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114116 PEPMASS=328.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl (2E)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(C#N)C(=O)OC(C)C)c(OC)c1OC INCHI=InChI=1S/C16H19NO5/c1-10(2)22-16(18)12(9-17)8-11-6-7-13(19-3)15(21-5)14(11)20-4/h6-8,10H,1-5H3/b12-8+ INCHIAUX=ZFPMABVFFHSNSY-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114116 SCANS=11682 55.607891 2422.0 98.984291 2953.0 109.190857 2569.0 129.987305 3618.0 131.11702 2179.0 155.563141 2603.0 163.615631 2658.0 165.393616 2481.0 180.498016 2338.0 207.992691 2610.0 229.433517 2816.0 272.611786 2663.0 286.067932 136615.0 328.114807 862597.0 343.469635 2825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114117 PEPMASS=306.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl (2E)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(C#N)C(=O)OC(C)C)c(OC)c1OC INCHI=InChI=1S/C16H19NO5/c1-10(2)22-16(18)12(9-17)8-11-6-7-13(19-3)15(21-5)14(11)20-4/h6-8,10H,1-5H3/b12-8+ INCHIAUX=ZFPMABVFFHSNSY-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114117 SCANS=11683 60.64032 2534.0 84.95932 2310.0 92.369179 2666.0 104.275421 3222.0 107.966507 9985.0 111.793716 2853.0 125.916733 2477.0 130.064407 2955.0 158.05928 2815.0 159.85257 2480.0 180.072952 3816.0 187.062683 5481.0 188.034622 5898.0 189.077759 2412.0 190.049072 38407.0 202.049667 25152.0 203.057007 4173.0 204.064743 3826.0 205.072693 24081.0 211.09079 3420.0 215.05719 11956.0 216.028824 109190.0 219.064972 25616.0 220.095886 31463.0 220.933945 3071.0 230.043625 4156.0 231.052277 213421.0 232.059906 11852.0 233.063965 24503.0 246.075577 1400105.0 249.062317 14912.0 263.077393 4504.0 264.086029 932621.0 306.129913 36438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114118 PEPMASS=283.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114118 SCANS=11684 56.505119 15023.0 58.238739 16331.0 73.495934 16017.0 73.94767 16505.0 82.393028 19284.0 92.37162 22207.0 95.176033 16966.0 104.279846 20300.0 108.020432 132054.0 110.391518 18449.0 151.026123 14385193.0 182.285629 16727.0 210.805923 21210.0 283.068451 8545575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114119 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114119 SCANS=11685 55.018501 46226.0 57.03429 112874.0 58.950489 6518.0 61.029121 28960.0 69.034019 41919.0 73.029022 80207.0 85.028923 101325.0 87.044701 14584.0 88.397568 7566.0 92.360687 9973.0 96.952766 7730.0 97.028931 58993.0 103.039864 21178.0 110.035309 9117.0 115.039192 161147.0 133.049637 359592.0 136.014084 37373.0 153.040726 2929359.0 154.024872 42108.0 176.155518 8043.0 186.696335 7743.0 285.082703 14397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114120 PEPMASS=283.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114120 SCANS=11686 75.313263 3013.0 104.289108 3516.0 108.020447 44812.0 125.583687 2899.0 136.203827 2540.0 151.026138 4085082.0 165.040466 3090.0 185.391052 3910.0 193.037827 3225.0 236.929825 4947.0 283.068512 2366586.0 290.04718 3150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114121 PEPMASS=283.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114121 SCANS=11687 62.049049 5549.0 73.403961 4880.0 75.655083 5364.0 76.731087 4781.0 97.494743 6662.0 108.020409 42866.0 151.026276 4093540.0 180.034027 5059.0 283.068848 2596312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114122 PEPMASS=307.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114122 SCANS=11688 57.03421 5711.0 69.034172 3722.0 73.029083 3793.0 73.938187 4136.0 82.383202 4253.0 90.554352 3394.0 97.029312 3709.0 104.260033 3825.0 104.268677 3381.0 106.614304 3320.0 133.048843 5496.0 155.031769 4275.0 169.198654 3883.0 175.02272 1855403.0 185.366394 3528.0 212.992935 3377.0 216.638748 4099.0 307.064575 2242695.0 325.073669 13808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114123 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114123 SCANS=11689 55.018291 4011.0 57.033859 13220.0 66.733643 2572.0 69.03363 3866.0 70.322479 2531.0 73.028748 4792.0 82.387512 2979.0 85.028419 11522.0 87.043907 2241.0 87.301117 2135.0 115.038834 18664.0 133.049225 37103.0 136.013733 2676.0 142.361343 2322.0 153.040634 292247.0 154.024857 3081.0 212.147888 2994.0 266.94339 2433.0 284.928009 3281.0 302.981873 3957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114124 PEPMASS=307.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114124 SCANS=11690 55.484489 2278.0 59.7589 2000.0 69.706627 2281.0 71.664467 2443.0 104.274803 2898.0 155.030762 2327.0 175.02243 360779.0 180.353714 2338.0 185.38002 2193.0 223.412064 2596.0 225.988266 2600.0 229.926865 3238.0 307.064148 419658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114125 PEPMASS=434.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-chlorophenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DUNAUAIIHKOMFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114125 SCANS=11691 69.103859 2860.0 105.069931 22113.0 118.658691 3164.0 125.574417 3009.0 159.398895 3532.0 237.587051 14377.0 257.127197 29412.0 269.127075 14006.0 285.122955 24007.0 297.124329 4414.0 313.116638 18285.0 333.10965 4830.0 345.114532 5716.0 363.052887 29486.0 416.11319 5304.0 431.791901 6312.0 434.122925 5692154.0 434.651764 84730.0 436.474365 3755.0 443.15744 27046.0 454.664459 18714.0 468.094788 6878.0 474.166626 4286.0 475.151062 11813.0 614.72937 4477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114126 PEPMASS=412.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-chlorophenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DUNAUAIIHKOMFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114126 SCANS=11692 51.473011 2436.0 62.792789 2749.0 70.065338 6614.0 70.30043 2605.0 72.04467 3778.0 73.959396 3333.0 79.416077 2866.0 86.096619 29339.0 94.516327 2857.0 100.075592 26790.0 101.163834 3053.0 130.064789 5005.0 133.052094 3363.0 136.221588 2571.0 157.052795 3091.0 158.06012 12970.0 158.095978 29240.0 184.099228 39608.0 185.106644 4079.0 186.055069 18354.0 213.138367 12503.0 216.089432 17140.0 228.090042 3138.0 229.097382 5197.0 229.133316 29497.0 237.660675 2696.0 245.128189 149929.0 248.933563 3341.0 257.096222 7019.0 257.128021 662812.0 285.122925 2080575.0 298.152283 21579.0 394.035889 2965.0 410.594604 2604.0 412.111481 11308.0 412.16214 248788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114127 PEPMASS=410.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-chlorophenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DUNAUAIIHKOMFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114127 SCANS=11693 56.416351 2931.0 62.492981 2649.0 66.121201 2208.0 82.411926 2925.0 83.322029 2266.0 95.657799 2468.0 107.095139 2318.0 120.608299 2295.0 126.011833 34644.0 128.050537 50027.0 144.045609 3713.0 146.025085 2949.0 156.044876 5783.0 157.053436 31171.0 158.025482 5016.0 184.040741 70145.0 215.118896 4461.0 229.134705 24186.0 238.034653 2662.0 243.113754 53142.0 243.265701 2512.0 244.208679 2597.0 257.1297 43754.0 259.108215 20735.0 283.108643 48247.0 305.986053 9593.0 325.993774 2781.0 410.127625 526238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114128 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9) INCHIAUX=KTHDTJVBEPMMGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114128 SCANS=11694 58.029449 5923.0 59.175461 2148.0 60.29192 2781.0 61.987961 41783.0 86.060699 17366.0 87.82325 3533.0 87.828247 2971.0 88.040154 4516266.0 92.378532 2717.0 99.925484 22333.0 115.920486 10708.0 116.927902 3750.0 130.050644 527723.0 136.211746 3389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114129 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9) INCHIAUX=KTHDTJVBEPMMGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114129 SCANS=11695 71.929604 2222.0 72.930237 3433.0 72.937576 2935.0 73.947449 1975.0 80.992981 2911.0 86.060349 54126.0 88.075844 3456.0 90.055153 698998.0 90.903427 102620.0 90.94062 2893.0 90.947792 2469.0 97.008003 4041.0 99.003326 36773.0 104.277924 2401.0 108.913933 8870.0 108.950684 2769.0 111.903999 2012.0 113.963409 3388.0 114.054947 9741.0 116.421928 2215.0 122.019249 73597.0 126.925323 2500.0 126.961304 2696.0 131.929993 17994.0 131.974136 14401.0 132.065857 4271.0 145.035507 3561.0 149.940002 20293.0 150.014343 13453.0 166.080856 2447.0 214.224152 2716.0 234.528397 2544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114130 PEPMASS=154.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-alanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9) INCHIAUX=KTHDTJVBEPMMGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114130 SCANS=11696 55.934959 37150.0 68.943138 38147.0 71.940369 15883.0 72.937698 9226.0 89.940201 7992.0 90.947792 17600.0 92.369278 2152.0 102.947983 7665.0 105.934662 8227.0 107.950417 29101.0 112.966522 18433.0 117.935043 11935.0 118.642159 2323.0 118.943253 12688.0 125.961067 30984.0 127.656464 2598.0 130.977722 3600.0 135.945343 109613.0 135.956879 4819.0 153.93721 2391.0 153.94014 2987.0 153.955826 60362.0 154.047318 68549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114131 PEPMASS=381.193 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[(3-(2-furyl)-1-methylpropyl)amino]methylene}-7-(8-{[(3-(2-furyl)-1-methylp ropyl)amino]methylene}-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphthyl ))-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC(C)CCc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNC(C)CCc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C46H52N2O8/c1-23(2)35-31-19-25(5)37(43(51)39(31)33(41(49)45(35)53)21-47-27(7)13-15-29-11-9-17-55-29)38-26(6)20-32-36(24(3)4)46(54)42(50)34(40(32)44(38)52)22-48-28(8)14-16-30-12-10-18-56-30/h9-12,17-24,27-28,47-48,51-54H,13-16H2,1-8H3/b33-21-,34-22- INCHIAUX=GPYZWDWHQBGWAN-YWQXDYITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114131 SCANS=11697 53.039188 13128.0 55.05476 4876.0 58.67202 2710.0 67.054649 19884.0 76.952873 3074.0 81.033798 723746.0 81.070221 3912.0 82.03714 5846.0 93.070038 16656.0 95.085609 75155.0 99.832863 2776.0 121.409576 3083.0 122.072578 3268.0 122.096703 3598.0 123.080406 140982.0 136.60173 2987.0 138.091705 16322.0 140.10701 106848.0 157.948593 3130.0 171.034775 2970.0 183.287262 3004.0 196.429016 3275.0 196.607574 3889.0 212.282455 4209.0 212.302902 3712.0 214.062485 21561.0 227.068771 5348.0 230.457321 3089.0 238.09819 3079.0 242.093246 51294.0 243.100311 16472.0 250.607208 26152.0 251.61438 4204.0 258.112305 4731.0 259.120605 72661.0 259.623871 3646.0 260.126526 3004.0 311.64267 39680.0 312.650909 33438.0 313.153534 5027.0 320.156158 45096.0 331.654053 3601.0 372.188232 17226.0 373.682312 13062.0 380.689178 11681.0 381.193054 4358981.0 381.694702 822619.0 391.472809 3635.0 441.131531 6909.0 468.158295 3902.0 473.195557 29714.0 483.179596 397147.0 484.184784 52205.0 485.127747 3736.0 485.192596 30447.0 500.205963 88946.0 501.211151 12989.0 546.156311 3487.0 582.252197 4621.0 607.275208 3141.0 612.292786 5574.0 622.278809 93513.0 623.283325 11737.0 624.296204 15864.0 625.306641 4072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114132 PEPMASS=761.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[(3-(2-furyl)-1-methylpropyl)amino]methylene}-7-(8-{[(3-(2-furyl)-1-methylp ropyl)amino]methylene}-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphthyl ))-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC(C)CCc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNC(C)CCc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C46H52N2O8/c1-23(2)35-31-19-25(5)37(43(51)39(31)33(41(49)45(35)53)21-47-27(7)13-15-29-11-9-17-55-29)38-26(6)20-32-36(24(3)4)46(54)42(50)34(40(32)44(38)52)22-48-28(8)14-16-30-12-10-18-56-30/h9-12,17-24,27-28,47-48,51-54H,13-16H2,1-8H3/b33-21-,34-22- INCHIAUX=GPYZWDWHQBGWAN-YWQXDYITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114132 SCANS=11698 53.039001 4569.0 77.405724 3831.0 80.947304 5952.0 81.033798 217951.0 81.038834 8517.0 84.044128 4643.0 90.976181 15955.0 92.369797 5928.0 94.065331 4888.0 95.084953 19201.0 104.279747 4273.0 122.095734 7617.0 123.080391 138035.0 132.480469 4151.0 138.090515 18913.0 139.301926 4049.0 140.106995 678400.0 150.089813 4899.0 158.96344 6132.0 212.689011 3537.0 213.089951 3845.0 216.922928 7661.0 226.949768 17001.0 231.100815 6191.0 242.092255 5101.0 243.101105 45493.0 258.110809 24218.0 333.782104 4082.0 380.185272 5212.0 382.608093 3971.0 400.748566 4334.0 420.884766 13633.0 441.130493 5823.0 443.150818 6087.0 457.197327 5225.0 458.162506 4360.0 465.172089 6631.0 467.148804 18919.0 468.156433 32517.0 470.170654 5348.0 473.196564 44925.0 482.172638 17204.0 483.17984 771239.0 485.194214 31038.0 500.205841 157459.0 556.861633 7054.0 622.279419 1680338.0 761.379272 884581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114133 PEPMASS=227.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-hydroxypropyl)-N'-(3-hydroxypropyl)ethane-1,2-diamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCCO)C(=O)NCCCO INCHI=InChI=1S/C8H16N2O4/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14) INCHIAUX=JPCJYZZUEISJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114133 SCANS=11699 50.564911 2110.0 51.515518 2116.0 57.11655 2376.0 70.970551 2299.0 82.396248 2419.0 90.976624 3331.0 92.377731 3108.0 94.694443 2100.0 104.288483 2784.0 104.595879 2136.0 155.974258 3261.0 190.058807 2264.0 203.937271 4626.0 208.943451 4141.0 227.099884 2390558.0 229.001022 17916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114134 PEPMASS=205.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-hydroxypropyl)-N'-(3-hydroxypropyl)ethane-1,2-diamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCCO)C(=O)NCCCO INCHI=InChI=1S/C8H16N2O4/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14) INCHIAUX=JPCJYZZUEISJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114134 SCANS=11700 52.203121 2487.0 54.621269 2446.0 56.013729 4842.0 58.065578 1595804.0 59.049561 268494.0 73.957817 2611.0 74.023941 75920.0 76.075958 67893.0 82.407112 4803.0 84.044533 29459.0 86.060188 649982.0 92.385208 3467.0 102.054832 95780.0 105.934479 5215.0 118.942162 3183.0 128.950958 15738.0 130.049591 24055.0 141.065704 71023.0 146.961044 4811.0 147.420151 2683.0 149.022949 15606.0 159.076141 131945.0 163.940369 27312.0 169.096909 332646.0 181.950302 16494.0 187.107437 3203847.0 188.091339 4749.0 205.118073 247651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114135 PEPMASS=249.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-hydroxypropyl)-N'-(3-hydroxypropyl)ethane-1,2-diamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCCO)C(=O)NCCCO INCHI=InChI=1S/C8H16N2O4/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14) INCHIAUX=JPCJYZZUEISJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114135 SCANS=11701 57.023392 2042.0 65.805023 2085.0 68.995293 4324.0 73.964249 2708.0 82.060318 1995.0 82.409103 2319.0 85.176117 2222.0 92.386299 2168.0 104.301971 2584.0 107.236977 2164.0 112.985619 105464.0 152.369553 2101.0 152.977707 11053.0 154.973846 45823.0 203.10405 36884.0 248.960754 2263.0 342.9375 2082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114136 PEPMASS=203.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-hydroxypropyl)-N'-(3-hydroxypropyl)ethane-1,2-diamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCCO)C(=O)NCCCO INCHI=InChI=1S/C8H16N2O4/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14) INCHIAUX=JPCJYZZUEISJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114136 SCANS=11702 53.671951 2171.0 54.269619 1851.0 59.735691 1995.0 61.693588 2072.0 71.733871 2193.0 72.045021 11646.0 74.060806 30412.0 92.39064 2145.0 99.92588 2609.0 100.040359 9391.0 102.056053 113017.0 104.297867 2341.0 107.666557 2087.0 129.971848 2172.0 132.724838 2196.0 136.227844 2553.0 145.061722 2516.0 157.576706 2134.0 202.9422 3266.0 203.103912 108800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114137 PEPMASS=262.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl (2Z)-3-(3,4-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1 INCHI=InChI=1S/C14H15NO4/c1-4-19-14(16)11(9-15)7-10-5-6-12(17-2)13(8-10)18-3/h5-8H,4H2,1-3H3/b11-7- INCHIAUX=PRSFEPRXXOXYKF-XFFZJAGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114137 SCANS=11703 78.387413 2445.0 80.915627 2765.0 82.092033 3273.0 82.416687 3514.0 87.499222 2473.0 90.976547 3271.0 92.396629 2710.0 94.15329 2297.0 111.821457 2902.0 115.053902 4326.0 130.065186 6017.0 131.049088 4852.0 133.064194 2881.0 139.074738 3470.0 144.044296 3393.0 145.051361 4209.0 148.0504 2991.0 151.076141 4110.0 156.044739 3265.0 157.051895 6157.0 158.059494 24660.0 160.075851 3098.0 161.059723 24396.0 163.074722 3587.0 166.086151 27861.0 172.039215 10950.0 173.046036 41593.0 175.061584 12195.0 176.759186 3074.0 185.046814 49831.0 186.053558 23122.0 188.070129 235795.0 189.05423 42518.0 190.08493 14351.0 191.052322 5148.0 191.069885 21907.0 201.041763 83353.0 206.080627 15223.0 208.894669 12154.0 216.065125 2217098.0 219.050446 47080.0 219.066345 38530.0 231.085281 3347.0 233.067596 5737.0 234.0755 1832672.0 244.096481 4092.0 247.078568 9695.0 262.105255 638200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114138 PEPMASS=261.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl (2Z)-3-(3,4-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1 INCHI=InChI=1S/C14H15NO4/c1-4-19-14(16)11(9-15)7-10-5-6-12(17-2)13(8-10)18-3/h5-8H,4H2,1-3H3/b11-7- INCHIAUX=PRSFEPRXXOXYKF-XFFZJAGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114138 SCANS=11704 60.547421 2221.0 70.963226 2334.0 82.412666 2973.0 92.871674 2670.0 98.764938 2348.0 104.302406 3612.0 144.044022 12372.0 146.059784 4757.0 162.054733 19034.0 172.03894 91017.0 174.054916 17332.0 186.018341 9837.0 187.063004 11521.0 188.03392 3315.0 188.071014 3500.0 189.078339 52261.0 190.048935 31290.0 200.033936 16709.0 200.071396 5226.0 202.051331 2808.0 216.06575 39522.0 218.044556 87300.0 230.080505 33384.0 233.067886 394176.0 237.907913 11214.0 246.075668 86903.0 260.091736 5001.0 261.099182 1641372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114139 PEPMASS=169.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-Dimethoxy-4-methylphenol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)cc(OC)c1O INCHI=InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3 INCHIAUX=ZFBNNSOJNZBLLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114139 SCANS=11705 50.671249 2231.0 55.018169 4500.0 65.038872 28620.0 67.054626 20335.0 79.054283 26618.0 81.070061 203687.0 84.959846 4822.0 86.955887 32811.0 86.96402 13683.0 91.054253 71731.0 94.041267 28966.0 95.049026 13547.0 104.309341 2854.0 105.033653 3594.0 106.041267 3465.0 107.049011 66809.0 109.064713 992079.0 111.044258 2735.0 113.963837 5361.0 119.059937 19968.0 123.080261 5971.0 124.051826 3148.0 126.064697 2428.0 137.059555 1454108.0 140.737427 2365.0 141.054749 4435.0 151.038971 3225.0 154.058746 11040.0 169.050354 13609.0 169.085617 257818.0 170.825821 2444.0 329.347015 2457.0 336.448456 2130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114140 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Estrone-d4 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 INCHIAUX=DNXHEGUUPJUMQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114140 SCANS=11706 57.785332 2305.0 61.43169 2224.0 67.054657 6335.0 69.070084 3627.0 71.049469 31557.0 73.943619 3002.0 77.797531 2659.0 79.054482 11399.0 81.070137 70507.0 82.385368 3083.0 84.959938 3946.0 85.065033 21130.0 93.069946 33913.0 95.085541 18052.0 97.7575 3253.0 105.069687 4850.0 107.049263 14614.0 107.085419 50379.0 109.100822 18679.0 111.080528 18113.0 121.064941 17673.0 121.101357 6422.0 125.097107 3682.0 133.064758 551275.0 145.064804 44478.0 147.079971 13655.0 157.064758 565631.0 159.080414 476657.0 159.091965 10184.0 159.116364 4334.0 159.258698 3120.0 161.096207 6222.0 171.080246 19666.0 173.095993 34172.0 183.080383 65384.0 185.095947 20628.0 197.095963 267258.0 198.104004 22261.0 201.127197 167602.0 205.641418 3004.0 211.111816 46107.0 212.118835 4922.0 213.127106 147324.0 225.12709 17586.0 238.135651 4189.0 248.124786 3816.0 253.158386 1295764.0 271.168762 1232239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114141 PEPMASS=253.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Estrone-d4 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 INCHIAUX=DNXHEGUUPJUMQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114141 SCANS=11707 67.054573 4572.0 79.054466 4806.0 80.438347 2433.0 81.070152 40832.0 81.30706 2590.0 91.456284 2489.0 93.069847 15179.0 95.085518 14555.0 98.984207 22424.0 107.085457 30626.0 109.10128 12075.0 118.45369 2926.0 121.064613 15353.0 121.101143 5296.0 133.064835 27550.0 145.064575 21465.0 147.080719 3314.0 157.064789 332396.0 159.080521 82521.0 159.116409 2497.0 171.080154 11497.0 173.096649 5330.0 179.083969 2644.0 183.080566 29215.0 185.096756 4732.0 197.095932 121363.0 197.116089 5356.0 198.102936 17011.0 211.111359 23015.0 212.119415 5252.0 225.12767 9732.0 253.158463 1331183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114142 PEPMASS=429.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Amorphigenine Hydrochloride CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)(Cl)CO)O4 INCHI=InChI=1S/C23H23ClO7/c1-23(24,10-25)19-7-13-14(30-19)5-4-11-21(26)20-12-6-16(27-2)17(28-3)8-15(12)29-9-18(20)31-22(11)13/h4-6,8,18-20,25H,7,9-10H2,1-3H3 INCHIAUX=AQQDFSBZRFNIRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114142 SCANS=11708 50.805229 2746.0 60.77718 3042.0 69.155617 2851.0 78.394379 3151.0 79.05471 4153.0 107.048973 5853.0 108.056969 12340.0 109.06517 10981.0 124.05172 24468.0 128.063629 3291.0 131.085205 3391.0 131.686508 2794.0 133.06517 12082.0 135.04422 29885.0 136.052368 4082.0 136.201569 2896.0 139.075256 133838.0 141.034103 13076.0 145.064117 5832.0 147.043884 3766.0 148.050858 3494.0 151.074753 26053.0 152.046417 3160.0 153.05426 5022.0 155.069778 5604.0 159.080475 18516.0 161.05928 13023.0 162.067581 19530.0 165.054001 3527.0 165.091415 16543.0 167.07016 146552.0 173.059616 3511.0 174.06752 11437.0 177.054474 29643.0 178.061935 15112.0 179.070145 99618.0 183.081207 5362.0 187.075439 19366.0 191.070343 93429.0 192.07782 461019.0 193.052292 3289.0 193.08548 53293.0 195.062943 3193.0 198.067398 78451.0 199.075394 4152.0 199.165359 3212.0 201.055725 22697.0 211.07457 51893.0 212.083008 5453.0 219.064835 14129.0 220.072815 13940.0 223.051819 84513.0 226.06221 6447.0 229.041611 15470.0 237.030869 113858.0 237.055908 5204.0 239.071899 3940.0 247.051544 434448.0 263.046661 3669.0 270.87558 3625.0 275.0466 68428.0 329.591156 2999.0 401.114136 100966.0 411.09906 16596.0 414.08783 5310.0 429.1091 2440020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114143 PEPMASS=165.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lumazine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nccnc2n1 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114143 SCANS=11709 50.016659 11074.0 62.50256 12934.0 76.854683 11858.0 81.209442 12241.0 85.040283 161989.0 92.354286 13742.0 94.040527 169122.0 96.056213 426501.0 112.050926 397640.0 113.034576 24251.0 122.035492 48834.0 138.029861 754756.0 138.080658 14638.0 140.045685 133026.0 147.030106 16773.0 148.013565 106023.0 165.040802 10363428.0 165.590134 18691.0 166.024734 1867326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114144 PEPMASS=163.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lumazine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nccnc2n1 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114144 SCANS=11710 60.11097 9787.0 66.011276 10920.0 66.740509 12778.0 91.769882 11426.0 99.378059 10841.0 104.283287 13585.0 116.497383 12647.0 119.036537 18597.0 120.020393 724613.0 162.893723 16692.0 163.026276 9157900.0 179.704926 11961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114145 PEPMASS=163.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lumazine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nccnc2n1 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114145 SCANS=11711 53.403111 4335.0 54.606892 3928.0 67.988121 4192.0 104.296219 4899.0 119.035507 8257.0 120.020271 274610.0 120.030067 10922.0 121.303886 4845.0 137.371536 4035.0 162.893692 28528.0 163.026047 3400300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114146 PEPMASS=187.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lumazine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nccnc2n1 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114146 SCANS=11712 55.93515 38046.0 58.126228 3018.0 72.628609 3080.0 72.937576 5158.0 74.953667 5104.0 82.380363 3635.0 83.086288 10918.0 88.022034 63498.0 90.948334 7125.0 92.356277 3404.0 104.258133 3915.0 105.935173 28374.0 116.951927 31872.0 117.959824 20615.0 118.942802 6200.0 118.967392 7502.0 119.975357 5473.0 123.945374 21229.0 128.950958 29934.0 134.962128 24873.0 135.945358 7364.0 135.970535 4106.0 141.983887 3479.0 145.953598 3792.0 146.961365 20487.0 153.956116 5870.0 163.94017 55131.0 163.965073 15349.0 176.981323 3867.0 181.950928 47357.0 186.964859 28306.0 187.022675 36555.0 187.055664 3962.0 187.126633 41482.0 205.991196 3414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114147 PEPMASS=480.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroquinolyl]-N-(2,4,6-tr imethylphenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C30H29N3O3/c1-19-14-20(2)29(21(3)15-19)31-27(34)18-33-26-11-7-6-10-24(26)25(16-28(33)35)30(36)32-13-12-22-8-4-5-9-23(22)17-32/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,31,34) INCHIAUX=QYWNROZRLQDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114147 SCANS=11713 92.382393 4464.0 93.174026 2767.0 104.289223 3835.0 118.216614 2893.0 118.656723 3895.0 120.427094 3101.0 128.240128 2825.0 130.064819 28829.0 132.080704 224939.0 146.096176 42972.0 146.810471 3686.0 157.052032 4138.0 158.045227 4683.0 158.05983 130071.0 160.075394 34920.0 186.054825 155101.0 208.065323 13055.0 273.137451 12506.0 289.133362 39447.0 305.127777 136433.0 317.083862 5980.0 317.127716 490985.0 345.122742 2027277.0 358.154266 16715.0 458.155762 3326.0 480.152527 4061.0 480.22757 103076.0 484.345764 3215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114148 PEPMASS=502.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroquinolyl]-N-(2,4,6-tr imethylphenyl)acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C30H29N3O3/c1-19-14-20(2)29(21(3)15-19)31-27(34)18-33-26-11-7-6-10-24(26)25(16-28(33)35)30(36)32-13-12-22-8-4-5-9-23(22)17-32/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,31,34) INCHIAUX=QYWNROZRLQDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114148 SCANS=11714 73.960037 4067.0 74.05864 2698.0 177.944244 3035.0 178.603073 2933.0 365.522278 2990.0 371.135529 112493.0 502.20929 4141938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114149 PEPMASS=478.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroquinolyl]-N-(2,4,6-tr imethylphenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C30H29N3O3/c1-19-14-20(2)29(21(3)15-19)31-27(34)18-33-26-11-7-6-10-24(26)25(16-28(33)35)30(36)32-13-12-22-8-4-5-9-23(22)17-32/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,31,34) INCHIAUX=QYWNROZRLQDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114149 SCANS=11715 50.213879 2216.0 51.583321 2497.0 51.974468 2734.0 56.53043 2372.0 73.965736 2659.0 82.412987 3146.0 92.180817 2708.0 102.985863 2525.0 104.300941 2807.0 114.668701 2821.0 116.050812 4867.0 118.671158 2805.0 120.255814 2701.0 128.050751 49571.0 130.066467 24514.0 136.23262 3971.0 142.065903 37726.0 144.045624 15358.0 156.044815 3133.0 157.053421 13341.0 158.061539 50439.0 168.045853 9287.0 172.040848 5823.0 184.040314 43782.0 186.056183 227249.0 228.471054 2613.0 275.119263 14413.0 287.119171 5435.0 289.134186 4204.0 299.119354 6018.0 303.113861 38814.0 315.11554 6220.0 317.129852 99238.0 319.108856 24934.0 334.007812 3311.0 343.107635 4729.0 362.647827 3246.0 478.214081 434284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114150 PEPMASS=524.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroquinolyl]-N-(2,4,6-tr imethylphenyl)acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C30H29N3O3/c1-19-14-20(2)29(21(3)15-19)31-27(34)18-33-26-11-7-6-10-24(26)25(16-28(33)35)30(36)32-13-12-22-8-4-5-9-23(22)17-32/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,31,34) INCHIAUX=QYWNROZRLQDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114150 SCANS=11716 52.202839 2507.0 66.426231 3229.0 76.808838 2473.0 84.287033 2191.0 92.392441 2576.0 110.844139 2603.0 116.446587 2872.0 148.274185 2598.0 159.234482 2493.0 159.934479 2709.0 186.05571 15829.0 317.310333 2616.0 456.126007 2952.0 478.214233 65110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114151 PEPMASS=651.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHEMBL12751296 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O INCHI=InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23?,27-,36-,37+,38-/m1/s1 INCHIAUX=GEZHEQNLKAOMCA-UOONSFDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114151 SCANS=11717 65.477013 3252.0 68.74868 3172.0 82.39138 4250.0 84.813881 3420.0 92.36792 4645.0 173.992004 18807.0 207.529648 25985.0 295.023285 3661.0 305.007629 5142.0 306.013367 8307.0 307.02002 8036.0 331.020905 5022.0 349.066528 14627.0 350.07608 6486.0 358.044373 7004.0 361.068329 23684.0 362.073822 5733.0 363.08374 4534.0 400.092194 44833.0 401.098755 64940.0 403.115387 6935.0 404.122864 5611.0 414.106812 74229.0 415.115143 91574.0 427.115723 28356.0 428.121765 15775.0 429.131714 61756.0 441.128113 13160.0 445.125793 6743.0 469.162292 20694.0 483.177368 348188.0 484.184967 203902.0 485.192017 78026.0 499.137756 20111.0 501.189819 15962.0 513.150635 7169.0 517.183716 28389.0 524.204102 5672.0 527.169434 4923.0 552.248169 8851.0 553.255493 46320.0 582.221741 21308.0 583.229736 93411.0 623.292542 18667.0 651.292053 5338482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114152 PEPMASS=629.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHEMBL12751296 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O INCHI=InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23?,27-,36-,37+,38-/m1/s1 INCHIAUX=GEZHEQNLKAOMCA-UOONSFDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114152 SCANS=11718 57.220821 2745.0 67.054909 5037.0 69.070381 21529.0 70.793167 3009.0 71.387703 2796.0 80.794258 3129.0 81.070427 14064.0 83.567886 2902.0 90.027397 3778.0 92.367622 4379.0 93.070374 18917.0 95.086037 3415.0 99.044289 3762.0 107.085854 15705.0 109.028381 3566.0 109.101753 20088.0 123.117111 13191.0 135.116348 21653.0 136.198029 3969.0 147.080734 4525.0 151.039993 5227.0 165.018021 5575.0 185.05986 6419.0 185.096939 6163.0 187.075836 5260.0 191.069901 5304.0 193.086319 4278.0 195.02951 6082.0 199.075806 5326.0 209.096573 11268.0 211.112793 12797.0 213.05484 32674.0 213.090561 58692.0 219.065063 5392.0 225.091583 3878.0 227.104996 21604.0 229.122925 45008.0 231.067108 4228.0 237.091736 18610.0 243.06636 5228.0 245.118134 5451.0 253.085968 12056.0 255.101273 42444.0 257.08197 4651.0 273.118011 3822.0 273.148529 28287.0 275.700104 3632.0 285.040741 5888.0 299.127899 46062.0 317.141449 3749.0 337.06897 6262.0 353.061981 6169.0 355.191406 4024.0 365.064178 24550.0 375.123077 7394.0 379.117188 25266.0 387.123596 5960.0 391.117859 17522.0 405.139404 4856.0 406.146393 3733.0 407.108154 6391.0 419.22168 4388.0 443.188202 4548.0 447.178009 63075.0 459.179871 3949.0 462.204742 15323.0 474.202789 6050.0 487.174774 124251.0 487.251801 5585.0 505.182739 12947.0 509.232941 24167.0 527.241821 107315.0 530.265747 13857.0 543.239319 5477.0 545.252991 147919.0 561.246399 26089.0 573.247803 739499.0 583.304321 5713.0 601.314514 54979.0 629.30957 268859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114153 PEPMASS=627.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SCHEMBL12751296 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O INCHI=InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23?,27-,36-,37+,38-/m1/s1 INCHIAUX=GEZHEQNLKAOMCA-UOONSFDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114153 SCANS=11719 66.440811 2947.0 89.633408 2892.0 204.419571 2752.0 210.425522 3316.0 353.174622 6773.0 437.478271 3160.0 539.317749 57120.0 583.306763 178238.0 627.296936 24014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114154 PEPMASS=273.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-chloro-2-(4-methylphenyl)chroman-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2CC(=O)c3cccc(Cl)c3O2)cc1 INCHI=InChI=1S/C16H13ClO2/c1-10-5-7-11(8-6-10)15-9-14(18)12-3-2-4-13(17)16(12)19-15/h2-8,15H,9H2,1H3 INCHIAUX=WVHGFNNGQXYDIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114154 SCANS=11720 51.601318 2615.0 76.425056 2635.0 90.658653 2861.0 92.372231 2580.0 93.070091 5261.0 98.999573 16601.0 105.069717 4018.0 115.054001 14957.0 117.06974 86206.0 119.049088 5551.0 121.064812 20760.0 126.994324 6038.0 129.010284 23851.0 129.019836 3817.0 136.204178 2588.0 145.064606 320725.0 153.009872 15670.0 154.989182 1027797.0 181.004745 146231.0 192.093094 32365.0 205.063477 3335.0 206.16774 2905.0 209.095398 12191.0 219.079803 4731.0 220.087158 10457.0 221.978867 2786.0 223.076187 3807.0 227.061554 39160.0 231.055603 4190.0 237.090424 92028.0 238.097885 53437.0 238.448181 11429.0 238.949203 3188.0 255.056656 87594.0 258.04361 434699.0 273.067078 2737362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114155 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-acetyl-2H-benzo[d]1,3-dioxolene CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3 INCHIAUX=BMHMKWXYXFBWMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114155 SCANS=11721 82.421791 2640.0 85.326874 2134.0 104.315369 3183.0 114.260857 2306.0 114.79248 2033.0 121.028313 3759.0 123.043983 3530.0 165.054184 621351.0 174.288177 1817.0 180.916534 2284.0 217.753693 1910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114156 PEPMASS=486.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=LCRCRUSFQCUYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114156 SCANS=11722 53.260712 2647.0 63.537022 2717.0 64.082893 2338.0 73.43486 2638.0 78.014458 3051.0 78.91848 22465.0 81.76326 2444.0 92.375839 3029.0 104.28009 2552.0 118.65448 3207.0 128.049377 3584.0 130.066269 15929.0 132.045914 3024.0 134.027695 2503.0 144.044189 8841.0 149.014008 2828.0 158.047668 6299.0 158.060944 19361.0 160.040176 4278.0 169.960754 15072.0 176.071991 12932.0 184.040421 16562.0 197.106735 3550.0 199.123642 52204.0 201.102646 5239.0 202.051529 5654.0 208.490265 10976.0 213.103119 29071.0 215.118332 4968.0 229.09816 24020.0 243.113846 13129.0 245.092529 4090.0 268.161621 2540.0 269.092865 14458.0 275.103882 4808.0 282.21347 2668.0 303.222229 3266.0 355.009583 29261.0 390.57309 2745.0 409.400635 2656.0 440.061584 616088.0 472.166595 2621.0 507.246368 3123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114157 PEPMASS=440.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=LCRCRUSFQCUYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114157 SCANS=11723 59.013359 5720.0 73.950249 3878.0 78.913368 5875.0 78.918648 162605.0 80.476898 3141.0 92.050507 11365.0 92.370743 3076.0 104.280083 4079.0 110.986603 3619.0 115.055237 4546.0 116.050598 30712.0 118.648987 5001.0 128.050491 110907.0 130.06604 146192.0 131.037796 3033.0 132.045425 18375.0 142.066116 17916.0 143.061859 6196.0 144.045334 106764.0 144.081696 6622.0 150.381851 3398.0 156.069122 37526.0 157.053467 3874.0 157.077072 24120.0 158.048264 92760.0 158.061295 171672.0 160.040253 118655.0 169.961014 106983.0 172.040619 18007.0 174.055954 5746.0 176.071747 88732.0 183.093292 5220.0 184.040268 100369.0 197.108093 41472.0 199.124039 313671.0 201.103638 89092.0 202.051071 79720.0 211.969528 3494.0 213.103241 219446.0 215.119186 44793.0 229.098267 208625.0 231.113388 5352.0 235.925766 5774.0 243.113876 92935.0 245.09317 90983.0 269.093262 133176.0 275.104675 92818.0 280.228302 3377.0 287.102936 3563.0 355.008911 385683.0 398.998383 3726.0 412.666016 3513.0 440.061798 2529984.0 442.495087 4027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114158 PEPMASS=442.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=LCRCRUSFQCUYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114158 SCANS=11724 66.733971 3772.0 82.387016 2848.0 92.367508 2646.0 104.269836 4106.0 118.639503 2979.0 128.049789 3643.0 130.064972 58131.0 136.187668 2670.0 144.043671 3804.0 146.059998 47587.0 158.059952 77498.0 186.055008 10679.0 201.065826 12295.0 215.116974 5126.0 231.112366 94824.0 243.112549 415985.0 271.107269 1513549.0 284.138916 16247.0 293.886017 2873.0 431.103424 2747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114159 PEPMASS=339.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-chlorophenylthio 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Sc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C16H15ClO4S/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-6-4-11(17)5-7-12/h4-9H,1-3H3 INCHIAUX=PGZZJKIGLNOHBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114159 SCANS=11725 59.049709 2723.0 79.054718 5377.0 81.070473 2852.0 87.045937 2584.0 87.458366 2455.0 102.816757 2484.0 108.002922 6664.0 109.064728 3397.0 124.052353 5450.0 128.046661 4621.0 136.192337 3528.0 139.075638 15064.0 141.017639 3294.0 142.971802 1197018.0 151.039246 3031.0 152.046478 24737.0 153.054657 10095.0 156.041702 12525.0 160.982758 2967.0 168.078094 192825.0 170.966568 257827.0 183.999222 21298.0 195.065292 1468358.0 199.042206 38323.0 296.526581 2699.0 311.050201 78487.0 339.045135 434390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114160 PEPMASS=186.0 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-chlorophenylthio 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M-H+Cl]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Sc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C16H15ClO4S/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-6-4-11(17)5-7-12/h4-9H,1-3H3 INCHIAUX=PGZZJKIGLNOHBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114160 SCANS=11726 54.84549 1808.0 59.235111 1871.0 66.751427 1989.0 68.995323 12394.0 85.648567 2079.0 104.299957 2158.0 112.985474 32275.0 117.928436 15416.0 154.937805 2058.0 208.437134 11333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114161 PEPMASS=337.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-chlorophenylthio 3,4,5-trimethoxyphenyl ketone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Sc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C16H15ClO4S/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-6-4-11(17)5-7-12/h4-9H,1-3H3 INCHIAUX=PGZZJKIGLNOHBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114161 SCANS=11727 53.79591 2228.0 61.359749 2368.0 62.14064 2219.0 98.635902 2158.0 108.099007 2314.0 110.163322 1992.0 130.048599 2275.0 155.395279 2467.0 157.978897 2419.0 160.823746 2291.0 171.356644 2385.0 188.319885 2265.0 204.988281 2882.0 222.623474 2239.0 231.143738 2702.0 247.970383 11062.0 262.993805 10063.0 268.868347 4598.0 270.980408 3984.0 276.97287 8985.0 278.987183 2631.0 294.398712 2231.0 304.770508 2388.0 306.982391 9436.0 316.983368 10910.0 320.999695 10182.0 322.007233 15226.0 336.97525 47352.0 337.030365 164455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114162 PEPMASS=303.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Methoxy-.alpha.-naphthoflavone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1 INCHI=InChI=1S/C20H14O3/c1-22-18-9-5-4-8-16(18)19-12-17(21)15-11-10-13-6-2-3-7-14(13)20(15)23-19/h2-12H,1H3 INCHIAUX=ZPCVGYBSUXVZLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114162 SCANS=11728 52.899078 2640.0 60.88633 2772.0 61.64225 2718.0 66.317993 2756.0 73.482689 2983.0 84.893608 2952.0 84.959557 5785.0 100.898483 2867.0 102.765381 2670.0 105.07003 6762.0 110.66597 3018.0 111.005623 2694.0 116.052589 6773.0 118.041298 6067.0 128.368164 2921.0 136.193054 3511.0 140.892059 2849.0 142.040802 3007.0 151.338959 2705.0 159.064743 16438.0 170.036255 61411.0 171.043533 28273.0 188.046646 213334.0 189.054459 5680.0 194.475067 3253.0 224.952988 3616.0 256.882416 5557.0 260.085205 9084.0 265.756897 2923.0 271.075104 12807.0 275.107727 4495.0 287.069122 18563.0 288.077515 518868.0 301.735199 3077.0 303.100952 5805301.0 304.476929 3543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114163 PEPMASS=325.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Methoxy-.alpha.-naphthoflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1 INCHI=InChI=1S/C20H14O3/c1-22-18-9-5-4-8-16(18)19-12-17(21)15-11-10-13-6-2-3-7-14(13)20(15)23-19/h2-12H,1H3 INCHIAUX=ZPCVGYBSUXVZLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114163 SCANS=11729 54.526661 2172.0 61.52002 2301.0 73.941971 2100.0 79.321617 2941.0 84.487877 2311.0 92.364037 3137.0 104.267151 3206.0 104.274261 2771.0 105.451241 2333.0 130.035858 2366.0 136.186234 2323.0 162.180084 2343.0 183.828705 2589.0 279.73468 2340.0 297.542175 2984.0 323.012939 3032.0 325.083008 699427.0 325.177032 14591.0 330.699127 2555.0 343.093109 29596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114164 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14,19>.0<19,21 >]docos-17-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C3CCC4(C)C(CC5CCCCC54C(C)=O)C3CC3OC32C1 INCHI=InChI=1S/C27H40O4/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23-27(31-23)15-19(30-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-23H,5-15H2,1-4H3 INCHIAUX=UOCUEIOMIAYZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114164 SCANS=11730 54.232029 2859.0 67.054413 13778.0 69.070053 4939.0 74.559502 2593.0 79.054337 6238.0 81.070267 28673.0 83.085564 3502.0 84.073372 2729.0 88.805161 2821.0 90.341087 3293.0 91.054138 11221.0 93.069618 15714.0 93.075661 3137.0 95.085533 29909.0 97.54361 2769.0 103.747612 2566.0 104.27816 5815.0 105.070068 27791.0 107.085152 14184.0 109.101311 23013.0 119.085571 19959.0 121.100967 17233.0 125.096283 3357.0 131.085251 13076.0 133.101074 30676.0 135.116898 63456.0 143.085526 11529.0 145.100815 28546.0 147.104126 3929.0 147.116638 80943.0 149.095886 3771.0 149.132462 45493.0 151.111923 41565.0 155.085068 3244.0 157.101501 26748.0 159.117035 76546.0 161.132462 62977.0 163.148666 9884.0 165.126938 14044.0 169.102005 3528.0 171.116302 17841.0 173.132538 89120.0 175.112106 10464.0 175.148239 56923.0 177.12738 22923.0 183.117249 6574.0 185.132812 35436.0 187.147369 35868.0 189.127594 22211.0 189.162781 12610.0 191.143158 33371.0 197.131897 16037.0 199.14772 47223.0 201.127045 3204.0 201.163559 29413.0 203.143829 23707.0 205.15715 3670.0 211.147156 16108.0 213.163666 34947.0 215.141144 3548.0 215.178802 16816.0 217.158157 12490.0 223.147873 6923.0 225.163391 16595.0 227.179047 22202.0 229.157364 5903.0 231.174805 3454.0 237.163101 5654.0 239.179016 6277.0 251.179993 10729.0 253.19342 4427.0 267.209015 6269.0 279.208679 3813.0 291.20929 6754.0 293.225311 6526.0 307.241058 53391.0 309.220032 6335.0 309.257019 80735.0 323.27356 22804.0 325.250702 15789.0 327.266998 11122.0 333.257507 96379.0 351.267883 357141.0 367.261963 5364.0 369.278381 328465.0 385.272369 31928.0 393.277802 24055.0 410.302277 3843.0 411.288696 151872.0 429.301239 1363830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114165 PEPMASS=411.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14,19>.0<19,21 >]docos-17-yl acetate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C3CCC4(C)C(CC5CCCCC54C(C)=O)C3CC3OC32C1 INCHI=InChI=1S/C27H40O4/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23-27(31-23)15-19(30-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-23H,5-15H2,1-4H3 INCHIAUX=UOCUEIOMIAYZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114165 SCANS=11731 55.054508 2938.0 67.05442 6094.0 69.070099 3713.0 79.054298 6497.0 81.070236 41325.0 83.085587 4822.0 90.10498 2649.0 91.0541 11815.0 92.363953 3573.0 93.06987 23465.0 95.08519 17452.0 97.065262 2943.0 105.069977 32164.0 107.08535 26813.0 109.100822 16377.0 119.085449 25227.0 121.101463 21589.0 123.115891 4212.0 125.095497 4101.0 129.069626 3371.0 131.085648 23738.0 133.101196 39800.0 135.116776 81377.0 136.191956 3768.0 137.095657 7012.0 139.112228 3618.0 139.544052 3218.0 140.143875 2925.0 143.084915 13930.0 145.101303 37030.0 147.116867 112972.0 149.095413 12784.0 149.132507 100880.0 151.111786 59515.0 155.08493 5448.0 157.100754 21490.0 158.974686 2945.0 159.102478 4957.0 159.116776 95686.0 161.095749 3250.0 161.132385 96815.0 163.111343 17538.0 163.147598 16358.0 165.126556 13416.0 169.100891 6021.0 171.117722 20904.0 171.130264 2864.0 173.116699 5231.0 173.132523 122626.0 173.149216 5412.0 173.206314 2673.0 174.13562 2838.0 175.111496 5585.0 175.132034 5300.0 175.148071 115163.0 177.127411 32483.0 183.117294 10913.0 185.132477 61667.0 187.147812 47905.0 189.127136 51850.0 189.16362 7209.0 191.142792 32955.0 195.11673 4044.0 197.13208 18292.0 199.148117 51649.0 201.128433 3324.0 201.163193 25877.0 203.142639 35875.0 205.158951 4557.0 209.020508 2878.0 209.131729 12249.0 209.394211 6825.0 209.415024 3103.0 211.1474 16560.0 213.163208 35465.0 215.14328 4901.0 215.178421 5421.0 217.157944 21195.0 223.148865 21644.0 225.163574 22420.0 227.179626 28398.0 229.15773 4358.0 231.173981 3764.0 237.162048 12263.0 239.178101 5200.0 251.178726 10439.0 253.195618 4753.0 255.173996 11478.0 257.187592 3346.0 265.194641 6149.0 267.2099 5505.0 269.189667 4487.0 279.210571 5514.0 291.210815 12136.0 293.226654 25318.0 305.224487 3618.0 307.24118 43971.0 308.248199 6303.0 309.220398 10538.0 309.256531 54886.0 323.274139 3683.0 325.253235 13757.0 329.211212 3412.0 333.257202 152989.0 351.267853 732255.0 353.245636 6253.0 367.261566 11637.0 369.278412 545823.0 370.282593 65669.0 393.278778 78259.0 410.304016 48464.0 411.289093 939731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114166 PEPMASS=271.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)7-3-2-6(13(16)17)4-8(7)11/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=AYAQJPNOVZPGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114166 SCANS=11732 58.767509 2145.0 60.537128 2221.0 65.749977 2162.0 70.11972 2218.0 73.952553 2576.0 82.395363 2335.0 92.377151 3159.0 95.20768 2234.0 98.996429 13482.0 104.282784 2913.0 114.01963 196139.0 127.785217 1964.0 144.574249 2073.0 147.019989 18652.0 155.207886 1964.0 155.985779 155889.0 173.99649 3151.0 194.997208 12130.0 199.975342 21720.0 203.009964 28091.0 208.3134 2399.0 229.736923 2147.0 235.03479 3150.0 238.98674 44395.0 270.982941 4524.0 271.012421 26696.0 271.120087 5433.0 271.153015 2552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114167 PEPMASS=273.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)7-3-2-6(13(16)17)4-8(7)11/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=AYAQJPNOVZPGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114167 SCANS=11733 50.313011 2052.0 54.97646 2058.0 59.45026 2093.0 62.604988 2189.0 66.704018 2602.0 66.740143 2566.0 70.570877 2311.0 73.186577 2114.0 82.395866 2674.0 92.374138 3504.0 125.986839 46833.0 153.981598 51419.0 155.000305 2249.0 169.976532 15505.0 183.97966 975881.0 194.990021 3415.0 197.011459 10633.0 201.990524 15542.0 213.006088 450737.0 227.021713 21153.0 231.016495 40620.0 238.44986 3276.0 241.000824 265658.0 255.016327 32101.0 273.027588 44732.0 273.061188 5083.0 273.166199 18230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114168 PEPMASS=317.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]acetate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)7-3-2-6(13(16)17)4-8(7)11/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=AYAQJPNOVZPGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114168 SCANS=11734 73.947662 2750.0 90.730003 1986.0 102.768707 2414.0 112.985657 315732.0 114.019386 12012.0 155.985535 3547.0 160.878464 2484.0 162.304276 2278.0 180.897476 3088.0 180.97316 48164.0 248.961838 22048.0 271.013306 22422.0 316.986481 4033.0 407.503174 2263.0 443.924805 2662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114169 PEPMASS=321.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxam ide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NNC2OC(CO)C(O)C2O)c1 INCHI=InChI=1S/C13H18N2O6/c1-20-8-4-2-3-7(5-8)12(19)14-15-13-11(18)10(17)9(6-16)21-13/h2-5,9-11,13,15-18H,6H2,1H3,(H,14,19) INCHIAUX=IICZVACQCLOELP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114169 SCANS=11735 72.244942 2795.0 74.390457 2703.0 77.258797 2618.0 80.010857 18490.0 86.104073 2542.0 95.695084 2904.0 96.402634 2747.0 113.021049 43934.0 122.868683 2435.0 157.958984 2825.0 170.041763 3214.0 171.051193 3737.0 174.052643 100755.0 189.063629 12176.0 212.067245 2642.0 220.621979 2889.0 231.07373 115627.0 260.933472 5885.0 303.140503 3427.0 319.624054 5529.0 321.105438 4322706.0 322.597229 3847.0 338.912079 6680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114170 PEPMASS=299.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxam ide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NNC2OC(CO)C(O)C2O)c1 INCHI=InChI=1S/C13H18N2O6/c1-20-8-4-2-3-7(5-8)12(19)14-15-13-11(18)10(17)9(6-16)21-13/h2-5,9-11,13,15-18H,6H2,1H3,(H,14,19) INCHIAUX=IICZVACQCLOELP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114170 SCANS=11736 55.018341 5427.0 57.03405 22769.0 57.82597 2819.0 58.029209 9658.0 59.024391 17772.0 61.02887 4152.0 64.802002 2646.0 69.033752 10389.0 69.044884 4774.0 71.012871 3375.0 73.028793 38651.0 74.060387 16344.0 75.689194 2256.0 84.044502 12413.0 85.028778 29844.0 87.04435 2652.0 90.976761 3954.0 92.02581 3807.0 94.041656 5551.0 97.028313 15524.0 101.003014 17578.0 101.023338 5764.0 102.05481 23100.0 103.039177 3748.0 104.268044 2781.0 107.250618 2920.0 109.064873 216654.0 112.039253 6426.0 115.039177 26824.0 129.066528 2655.0 130.050125 17846.0 133.049759 29449.0 134.059692 4067.0 135.044067 213211.0 149.049179 3073.0 149.070984 41530.0 152.070633 694066.0 167.081589 1448936.0 192.065353 4779.0 209.092072 264031.0 221.092026 3881.0 236.984802 14064.0 238.981873 17632.0 245.092651 4333.0 281.114136 5666.0 298.985016 16911.0 299.064087 21790.0 299.122833 23155.0 301.060364 5292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114171 PEPMASS=297.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxam ide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NNC2OC(CO)C(O)C2O)c1 INCHI=InChI=1S/C13H18N2O6/c1-20-8-4-2-3-7(5-8)12(19)14-15-13-11(18)10(17)9(6-16)21-13/h2-5,9-11,13,15-18H,6H2,1H3,(H,14,19) INCHIAUX=IICZVACQCLOELP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114171 SCANS=11737 57.68063 2388.0 59.013359 2627.0 61.706249 2231.0 70.975197 2024.0 82.391693 2371.0 86.024193 3250.0 89.024147 11102.0 92.372131 3639.0 112.985023 2920.0 119.036217 31606.0 150.055862 458475.0 151.040283 3814.0 166.923691 3276.0 182.954208 3068.0 185.385574 2214.0 207.076904 15624.0 210.949753 2589.0 215.717667 2481.0 228.961716 10035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114172 PEPMASS=333.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxam ide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NNC2OC(CO)C(O)C2O)c1 INCHI=InChI=1S/C13H18N2O6/c1-20-8-4-2-3-7(5-8)12(19)14-15-13-11(18)10(17)9(6-16)21-13/h2-5,9-11,13,15-18H,6H2,1H3,(H,14,19) INCHIAUX=IICZVACQCLOELP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114172 SCANS=11738 52.735279 2159.0 66.324738 2185.0 89.024094 2477.0 92.372177 2849.0 112.985367 3133.0 116.631012 2208.0 131.308456 2562.0 132.485168 2369.0 150.055832 46029.0 157.955887 2498.0 164.419388 2048.0 207.076752 9231.0 215.123703 2358.0 297.10907 9661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114173 PEPMASS=496.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccc3c(c2)OCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-15-19-9-10-25-26(13-19)37-18-36-25)17-32-24-8-4-3-7-22(24)23(14-28(32)34)29(35)31-12-11-20-5-1-2-6-21(20)16-31/h1-10,13-14H,11-12,15-18H2,(H,30,33) INCHIAUX=PDLLYBKMZJQZOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114173 SCANS=11739 66.287354 2626.0 70.824402 2434.0 98.250778 2824.0 130.065094 15383.0 132.08078 121419.0 135.044052 164378.0 146.09639 34361.0 158.059998 89448.0 160.075775 21492.0 186.054749 99087.0 190.881866 3526.0 228.333084 3292.0 237.596008 3189.0 273.138306 11534.0 289.13266 13321.0 305.128052 109947.0 305.168365 3667.0 317.128021 416847.0 345.122986 1814415.0 358.154327 13908.0 392.627441 2612.0 449.50885 3252.0 496.18576 49978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114174 PEPMASS=518.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccc3c(c2)OCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-15-19-9-10-25-26(13-19)37-18-36-25)17-32-24-8-4-3-7-22(24)23(14-28(32)34)29(35)31-12-11-20-5-1-2-6-21(20)16-31/h1-10,13-14H,11-12,15-18H2,(H,30,33) INCHIAUX=PDLLYBKMZJQZOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114174 SCANS=11740 61.371021 3097.0 80.2425 3152.0 135.044067 29657.0 145.1017 3007.0 244.735458 3204.0 320.069214 3753.0 372.076141 3293.0 387.095367 69684.0 434.224731 3354.0 476.38678 3685.0 518.168213 4142730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114175 PEPMASS=540.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccc3c(c2)OCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-15-19-9-10-25-26(13-19)37-18-36-25)17-32-24-8-4-3-7-22(24)23(14-28(32)34)29(35)31-12-11-20-5-1-2-6-21(20)16-31/h1-10,13-14H,11-12,15-18H2,(H,30,33) INCHIAUX=PDLLYBKMZJQZOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114175 SCANS=11741 52.899879 2859.0 56.75724 2426.0 57.818729 2775.0 67.114799 3044.0 75.427689 2767.0 81.475388 2551.0 104.286118 3024.0 107.780563 2216.0 128.578598 2424.0 129.977142 2829.0 144.57431 2469.0 149.574844 3078.0 158.320267 2698.0 186.056061 21416.0 209.814148 4427.0 209.833267 3136.0 305.987762 2759.0 317.128601 12176.0 494.172821 101136.0 540.17572 10046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114176 PEPMASS=530.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccc3c(c2)OCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-15-19-9-10-25-26(13-19)37-18-36-25)17-32-24-8-4-3-7-22(24)23(14-28(32)34)29(35)31-12-11-20-5-1-2-6-21(20)16-31/h1-10,13-14H,11-12,15-18H2,(H,30,33) INCHIAUX=PDLLYBKMZJQZOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114176 SCANS=11742 60.011681 2794.0 73.592392 2460.0 77.012428 2517.0 82.372208 3091.0 82.393158 3355.0 94.43924 2628.0 97.904533 2481.0 104.274231 3492.0 208.975739 5722.0 241.110489 2874.0 530.152283 17662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114177 PEPMASS=265.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114177 SCANS=11743 104.272881 15496.0 111.210457 12937.0 139.036514 172668.0 149.03215 1711262.0 149.860214 13517.0 167.043182 14679.0 265.079254 4248176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114178 PEPMASS=241.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114178 SCANS=11744 57.028259 6698.0 92.389473 12110.0 115.670174 7655.0 125.035362 149306.0 151.050903 337632.0 151.064209 14708.0 184.911804 11848.0 198.076599 18674.0 240.871918 10401.0 241.082901 2256879.0 252.695663 8759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114179 PEPMASS=265.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114179 SCANS=11745 50.103821 8623.0 56.88673 9455.0 62.618919 8036.0 66.738113 7214.0 67.714638 8372.0 71.457047 7792.0 73.94825 8523.0 113.796272 11456.0 139.036667 97677.0 149.032135 1062828.0 236.160995 8698.0 265.079193 2601182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114180 PEPMASS=241.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114180 SCANS=11746 60.597179 1962.0 62.874741 1966.0 65.833931 2250.0 104.315521 2562.0 104.95417 8773.0 125.035789 26097.0 134.327469 2662.0 136.244675 2313.0 150.056808 3021.0 150.915634 15043.0 151.051529 65571.0 154.947937 10305.0 167.91069 3028.0 168.927002 4214.0 172.941803 7160.0 172.958282 14192.0 182.897232 3093.0 183.912949 11776.0 184.913483 20501.0 194.905609 11337.0 198.076981 2765.0 209.884842 3016.0 212.683716 3092.0 212.916382 16036.0 240.870911 30607.0 241.083313 390264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114181 PEPMASS=241.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114181 SCANS=11747 52.849838 6888.0 81.515717 7123.0 82.404503 8479.0 89.691597 8265.0 93.732368 7269.0 96.284187 6773.0 125.035553 112572.0 151.05101 238926.0 198.077286 15013.0 210.397003 15990.0 240.872787 24231.0 241.083115 1644581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114182 PEPMASS=287.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114182 SCANS=11748 60.303398 1998.0 73.971138 2479.0 84.301163 2382.0 92.397186 2450.0 100.017853 2295.0 112.986313 2752.0 118.68177 3482.0 136.237579 2368.0 149.709564 2397.0 151.051529 3423.0 184.36467 2331.0 212.143036 2825.0 218.979141 2699.0 232.151413 2659.0 241.083252 331878.0 258.918762 4590.0 268.904877 5081.0 309.856415 2170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114183 PEPMASS=265.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114183 SCANS=11749 55.07193 2414.0 56.055801 2270.0 82.933037 2120.0 92.379959 2708.0 96.490196 2186.0 102.531593 2089.0 104.271553 1930.0 104.290741 2115.0 104.462723 1942.0 139.036301 3118.0 145.365433 2068.0 149.03212 78237.0 152.55954 2234.0 205.008881 2894.0 216.69841 2143.0 265.079071 178247.0 277.610626 2130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114184 PEPMASS=277.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114184 SCANS=11750 54.5009 2229.0 60.38446 2316.0 74.782173 2411.0 75.594963 1981.0 115.915543 2776.0 122.176903 2352.0 125.035873 30119.0 186.045303 2156.0 209.299347 8277.0 277.059082 27381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114185 PEPMASS=277.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114185 SCANS=11751 51.01807 2069.0 75.231972 1984.0 82.393829 3191.0 84.236031 2026.0 90.824669 2139.0 120.612839 2097.0 125.036102 20254.0 185.065155 2043.0 241.084137 2626.0 277.060028 18855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114186 PEPMASS=379.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-acetyloxy-14-ethynyl-17-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadeca-2(7),3,5-trien-14-yl acetate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(OC(C)=O)CCC2C3CCc4cc(OC(C)=O)ccc4C3C(O)CC21C INCHI=InChI=1S/C24H28O5/c1-5-24(29-15(3)26)11-10-20-19-8-6-16-12-17(28-14(2)25)7-9-18(16)22(19)21(27)13-23(20,24)4/h1,7,9,12,19-22,27H,6,8,10-11,13H2,2-4H3 INCHIAUX=KOKWAOHITJLJCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114186 SCANS=11752 54.12344 2756.0 59.989719 3028.0 66.749397 2642.0 67.054558 4978.0 79.054573 7010.0 81.070038 31884.0 88.24424 2544.0 91.054604 12594.0 93.07 13573.0 93.571716 2784.0 95.049271 5003.0 95.085808 54487.0 97.06501 6836.0 98.870537 2922.0 105.069992 77805.0 107.049294 12888.0 107.085663 29588.0 109.065277 6045.0 109.101112 17009.0 115.054367 11686.0 117.069939 40865.0 119.085701 14509.0 121.06472 12663.0 121.100983 3838.0 123.080559 98798.0 131.049286 3880.0 131.085648 66377.0 133.064835 173312.0 133.101105 24064.0 135.080353 19115.0 145.064804 13676.0 145.101151 18159.0 147.080353 43582.0 149.059616 4163.0 149.096161 37070.0 151.111786 5407.0 157.06488 88458.0 157.985748 3207.0 159.08049 143658.0 161.096146 5355.0 165.090988 35449.0 169.100525 3085.0 170.09639 6164.0 171.080383 29054.0 173.096008 51360.0 174.975922 6622.0 175.075089 15904.0 175.112442 5086.0 175.636597 2941.0 177.092346 3280.0 181.064682 3969.0 183.080536 59512.0 185.096329 66279.0 188.106735 5779.0 190.066589 47024.0 191.033722 13096.0 195.080612 17742.0 197.096634 37498.0 199.07579 18882.0 199.111496 15655.0 201.091034 35898.0 207.080276 29083.0 209.0961 36574.0 211.11235 25565.0 213.09169 5632.0 213.12738 4912.0 215.106354 19201.0 215.634628 3841.0 216.463913 3074.0 221.096024 40591.0 222.103058 3593.0 223.111588 16335.0 225.092224 6376.0 225.125961 22433.0 227.10701 15607.0 234.104599 11232.0 235.111145 52018.0 237.126465 12718.0 239.105881 12021.0 248.119095 17228.0 249.127502 93688.0 251.108521 5421.0 251.143127 22221.0 253.122208 3823.0 253.158142 5138.0 262.135254 15869.0 267.137756 18710.0 267.173981 44364.0 275.143707 4759.0 277.1586 772834.0 278.161835 6080.0 279.135559 5538.0 280.144958 16204.0 291.137115 29032.0 293.152527 5443.0 295.169159 355276.0 309.147736 4969.0 309.184601 14250.0 319.169098 296409.0 320.171722 4801.0 332.913605 2949.0 335.16864 3526.0 337.179657 717285.0 338.184265 4419.0 361.091461 29696.0 361.181702 5094.0 379.190216 939332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114187 PEPMASS=414.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-acetyloxy-14-ethynyl-17-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadeca-2(7),3,5-trien-14-yl acetate CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(OC(C)=O)CCC2C3CCc4cc(OC(C)=O)ccc4C3C(O)CC21C INCHI=InChI=1S/C24H28O5/c1-5-24(29-15(3)26)11-10-20-19-8-6-16-12-17(28-14(2)25)7-9-18(16)22(19)21(27)13-23(20,24)4/h1,7,9,12,19-22,27H,6,8,10-11,13H2,2-4H3 INCHIAUX=KOKWAOHITJLJCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114187 SCANS=11753 66.751587 2817.0 66.786102 2793.0 81.070107 17565.0 82.233887 3024.0 82.413353 3085.0 93.069878 5292.0 95.085732 11393.0 105.069908 32057.0 106.222168 2949.0 107.049477 4836.0 107.085449 17081.0 111.904388 3062.0 117.070374 9459.0 118.677742 3492.0 119.085243 11507.0 121.064957 18864.0 121.10128 15238.0 123.080544 23446.0 131.085999 23620.0 133.064941 52148.0 133.101028 17612.0 145.064926 13710.0 145.101318 17984.0 147.080475 33335.0 149.096542 33529.0 157.06517 36277.0 159.080353 30807.0 165.090088 3313.0 171.080978 3768.0 173.096405 6546.0 183.080643 22789.0 183.117294 4331.0 185.096207 10251.0 189.055054 10243.0 195.081116 5728.0 197.096252 5358.0 199.075668 2943.0 199.971466 3222.0 201.090378 9241.0 207.080246 14946.0 209.095901 15797.0 211.112076 15002.0 221.096359 13876.0 223.109192 3063.0 235.112259 18097.0 237.128204 4079.0 241.250793 2766.0 248.119003 4347.0 249.126968 42482.0 251.143417 12037.0 262.134857 6428.0 267.140076 5329.0 267.174286 11292.0 277.15863 725009.0 291.138214 10578.0 293.15155 4409.0 295.168976 101904.0 309.184509 4413.0 319.169098 740066.0 337.179657 236593.0 354.206299 137271.0 355.189758 12927.0 379.190094 126369.0 414.227051 134866.0 414.272888 6960.0 667.867188 2562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114188 PEPMASS=456.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22FN3O3/c28-22-10-4-5-11-23(22)29-25(32)17-31-24-12-6-3-9-20(24)21(15-26(31)33)27(34)30-14-13-18-7-1-2-8-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=XQZNLCQJJWOYAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114188 SCANS=11754 56.199749 2896.0 57.281368 3164.0 59.711639 2936.0 60.290871 3178.0 79.058746 3085.0 81.030907 2978.0 92.374474 3390.0 104.281319 4307.0 117.069939 5181.0 130.064972 56502.0 132.080704 733094.0 133.051727 5151.0 146.06015 3851.0 146.096237 94977.0 156.044617 6743.0 158.059921 278985.0 160.075546 61320.0 186.054749 293206.0 199.049942 7481.0 212.056931 4202.0 271.121887 6461.0 273.138428 24775.0 289.133179 65582.0 305.127808 264287.0 317.127869 843447.0 345.122803 3864653.0 358.152466 33649.0 456.170624 270039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114189 PEPMASS=478.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22FN3O3/c28-22-10-4-5-11-23(22)29-25(32)17-31-24-12-6-3-9-20(24)21(15-26(31)33)27(34)30-14-13-18-7-1-2-8-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=XQZNLCQJJWOYAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114189 SCANS=11755 68.857193 3237.0 73.94455 3803.0 95.125038 4002.0 104.275047 3254.0 106.550652 3239.0 112.597061 3047.0 124.748619 3504.0 142.232315 3739.0 149.022415 4031.0 157.905518 3468.0 157.948746 3735.0 345.12558 4527.0 347.079468 320566.0 404.116364 5388.0 437.125793 3851.0 442.225311 3548.0 460.142029 28432.0 478.153046 7668747.0 496.163025 12122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114190 PEPMASS=454.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22FN3O3/c28-22-10-4-5-11-23(22)29-25(32)17-31-24-12-6-3-9-20(24)21(15-26(31)33)27(34)30-14-13-18-7-1-2-8-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=XQZNLCQJJWOYAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114190 SCANS=11756 58.102261 2609.0 63.450439 2259.0 64.795883 2451.0 77.382347 2415.0 82.400383 2540.0 104.28421 3811.0 110.041031 10860.0 112.985451 4264.0 128.050491 11897.0 130.065811 3646.0 136.211578 2538.0 142.066864 3407.0 157.976349 2875.0 158.061447 11165.0 184.041122 9280.0 186.056305 71379.0 299.120544 4014.0 303.1138 13233.0 317.129333 42297.0 319.110046 3732.0 343.109131 23240.0 397.880981 3271.0 434.150452 30462.0 454.157928 441984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114191 PEPMASS=331.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056290 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C INCHI=InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1 INCHIAUX=XVULBTBTFGYVRC-GRLGQGAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114191 SCANS=11757 69.280083 2540.0 71.706001 2406.0 74.061493 2413.0 77.996109 2453.0 78.713074 2822.0 81.069923 4190.0 98.983673 4558.0 101.086433 2680.0 104.280434 2564.0 142.920715 3132.0 331.259796 3330358.0 347.224335 4081.0 348.037964 2674.0 349.271698 3357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114192 PEPMASS=331.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056290 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C INCHI=InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1 INCHIAUX=XVULBTBTFGYVRC-GRLGQGAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114192 SCANS=11758 70.926086 2373.0 98.984016 10348.0 197.894516 2687.0 252.879684 2584.0 266.954071 3208.0 331.26001 2387766.0 347.226776 6010.0 348.229401 5355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114193 PEPMASS=725.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[2-((2Z)-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en oylamino)ethyl]-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en amide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COc1ccc(C(=O)NC(=Cc2ccccc2)C(O)=NCCN=C(O)C(=Cc2ccccc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 INCHI=InChI=1S/C42H46N4O6/c1-29(2)27-51-35-19-15-33(16-20-35)39(47)45-37(25-31-11-7-5-8-12-31)41(49)43-23-24-44-42(50)38(26-32-13-9-6-10-14-32)46-40(48)34-17-21-36(22-18-34)52-28-30(3)4/h5-22,25-26,29-30H,23-24,27-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-25-,38-26+ INCHIAUX=MCCOCPLSPAXBKR-XLBWEEIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114193 SCANS=11759 59.25423 3734.0 60.5303 3488.0 69.846649 4023.0 82.393257 4626.0 83.058327 4064.0 85.054367 4096.0 92.373413 3948.0 104.282204 4925.0 107.312714 3703.0 121.028358 167667.0 126.914688 3524.0 136.210236 4564.0 163.086639 5111.0 169.474304 4043.0 177.090836 193715.0 188.11734 4017.0 196.242188 4223.0 197.068481 8507.0 211.083481 33850.0 219.148758 26686.0 291.113129 6699.0 322.141144 26910.0 347.175201 36854.0 348.132935 6321.0 362.390747 4757.0 386.184357 19458.0 387.166656 8978.0 404.193695 304545.0 414.179657 31320.0 430.175476 9070.0 547.232849 26937.0 651.253906 15116.0 669.269104 7133.0 689.309631 8439.0 707.320312 136569.0 720.287476 5822.0 725.330383 6025083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114194 PEPMASS=703.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[2-((2Z)-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en oylamino)ethyl]-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en amide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COc1ccc(C(=O)NC(=Cc2ccccc2)C(O)=NCCN=C(O)C(=Cc2ccccc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 INCHI=InChI=1S/C42H46N4O6/c1-29(2)27-51-35-19-15-33(16-20-35)39(47)45-37(25-31-11-7-5-8-12-31)41(49)43-23-24-44-42(50)38(26-32-13-9-6-10-14-32)46-40(48)34-17-21-36(22-18-34)52-28-30(3)4/h5-22,25-26,29-30H,23-24,27-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-25-,38-26+ INCHIAUX=MCCOCPLSPAXBKR-XLBWEEIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114194 SCANS=11760 51.373611 3323.0 54.509701 3007.0 57.094669 3596.0 61.076439 289220.0 65.038986 3960.0 66.738617 3715.0 71.060738 4770.0 82.39402 4680.0 90.976517 16638.0 118.065262 3120.0 119.457024 3609.0 121.028313 709115.0 158.963669 16312.0 162.054352 15009.0 177.090805 779096.0 188.118301 61695.0 189.102036 75195.0 190.048737 33584.0 226.951324 21233.0 245.232559 3742.0 265.096649 6796.0 266.080902 111265.0 316.144043 5114.0 321.159058 41615.0 322.143066 1182419.0 333.80011 3512.0 347.174835 6890.0 362.927246 6307.0 364.200958 259692.0 365.18512 24280.0 382.21167 1675158.0 430.911804 15538.0 454.073883 3935.0 509.253693 23432.0 566.887817 6644.0 685.338196 71578.0 703.348694 248884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114195 PEPMASS=701.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[2-((2Z)-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en oylamino)ethyl]-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en amide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COc1ccc(C(=O)NC(=Cc2ccccc2)C(O)=NCCN=C(O)C(=Cc2ccccc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 INCHI=InChI=1S/C42H46N4O6/c1-29(2)27-51-35-19-15-33(16-20-35)39(47)45-37(25-31-11-7-5-8-12-31)41(49)43-23-24-44-42(50)38(26-32-13-9-6-10-14-32)46-40(48)34-17-21-36(22-18-34)52-28-30(3)4/h5-22,25-26,29-30H,23-24,27-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-25-,38-26+ INCHIAUX=MCCOCPLSPAXBKR-XLBWEEIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114195 SCANS=11761 66.746513 3070.0 73.955872 3209.0 85.04055 11715.0 92.382072 4015.0 104.288353 3520.0 112.985603 4740.0 121.200768 2798.0 146.025299 5738.0 192.103638 3886.0 209.060974 12456.0 210.069229 19671.0 230.09433 3725.0 235.144989 18658.0 262.074554 35813.0 267.138855 49266.0 319.145294 79858.0 332.153198 5302.0 363.170776 4998.0 380.198303 160340.0 406.178009 7155.0 683.326355 105683.0 693.466675 4197.0 701.335876 479016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114196 PEPMASS=470.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquino lyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H25N3O5/c29-23(26-17-8-9-21-22(14-17)33-13-12-32-21)16-28-20-7-3-2-6-18(20)19(15-24(28)30)25(31)27-10-4-1-5-11-27/h2-3,6-9,14-15H,1,4-5,10-13,16H2,(H,26,29) INCHIAUX=UZWWSNLZJSVJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114196 SCANS=11762 52.615501 2912.0 57.87709 3430.0 66.74308 3769.0 68.671112 3054.0 86.3377 2710.0 93.887947 3032.0 104.28437 3395.0 118.652634 4357.0 131.933167 3339.0 163.914658 3624.0 222.736923 3150.0 264.056396 3997.0 269.127411 3854.0 301.499786 3267.0 319.106171 6112.0 430.175293 3907.0 452.156647 37732.0 467.543793 4359.0 470.168365 5149057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114197 PEPMASS=448.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquino lyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H25N3O5/c29-23(26-17-8-9-21-22(14-17)33-13-12-32-21)16-28-20-7-3-2-6-18(20)19(15-24(28)30)25(31)27-10-4-1-5-11-27/h2-3,6-9,14-15H,1,4-5,10-13,16H2,(H,26,29) INCHIAUX=UZWWSNLZJSVJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114197 SCANS=11763 61.72596 2391.0 66.950447 3149.0 70.28595 2275.0 74.77491 2409.0 84.080994 4511.0 98.096619 22787.0 112.075607 15522.0 118.655731 3112.0 119.085876 4775.0 151.063065 18501.0 152.065933 6537.0 152.959183 3106.0 164.474701 2506.0 173.103287 2523.0 186.054535 20732.0 225.138916 12914.0 257.128448 58428.0 269.128296 463368.0 297.123199 1707153.0 298.127197 14716.0 310.154785 15323.0 372.415741 2714.0 383.967407 2449.0 394.175262 2707.0 407.269379 2862.0 431.731049 2863.0 448.192657 3255.0 448.287598 5806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114198 PEPMASS=446.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquino lyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H25N3O5/c29-23(26-17-8-9-21-22(14-17)33-13-12-32-21)16-28-20-7-3-2-6-18(20)19(15-24(28)30)25(31)27-10-4-1-5-11-27/h2-3,6-9,14-15H,1,4-5,10-13,16H2,(H,26,29) INCHIAUX=UZWWSNLZJSVJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114198 SCANS=11764 82.408203 2777.0 93.999573 3030.0 104.292847 2546.0 109.854446 2453.0 122.024658 3748.0 123.459053 2814.0 128.050552 38035.0 157.053131 28439.0 158.025192 5849.0 174.956284 5133.0 176.035019 3653.0 184.040619 50812.0 185.048843 3874.0 202.050491 3373.0 225.139984 11823.0 227.119049 15058.0 241.134842 53154.0 242.943817 3324.0 243.113556 4530.0 255.114731 46350.0 269.129822 80865.0 271.109131 43028.0 295.108429 42769.0 348.911804 2532.0 429.805511 2651.0 446.172607 791070.0 512.35553 2600.0 637.90448 2935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114199 PEPMASS=492.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquino lyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H25N3O5/c29-23(26-17-8-9-21-22(14-17)33-13-12-32-21)16-28-20-7-3-2-6-18(20)19(15-24(28)30)25(31)27-10-4-1-5-11-27/h2-3,6-9,14-15H,1,4-5,10-13,16H2,(H,26,29) INCHIAUX=UZWWSNLZJSVJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114199 SCANS=11765 63.43869 2563.0 69.189133 2405.0 85.292389 2374.0 90.281502 2209.0 92.269051 2810.0 269.131165 2994.0 306.04892 3319.0 446.172058 37659.0 518.27002 2672.0 519.85199 2839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114200 PEPMASS=174.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[N-(carboxymethyl)carbamoyl]prop-2-enoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(O)=NCC(=O)O INCHI=InChI=1S/C6H7NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2-1- INCHIAUX=JKCBZBFTTXFZGH-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114200 SCANS=11766 53.003078 3839.0 54.01049 3206.0 54.077381 3302.0 55.018349 3199.0 56.01379 4273.0 71.013191 46218.0 72.081146 5006.0 72.937553 12325.0 73.945473 3148.0 76.039688 960101.0 82.029068 26662.0 84.930206 4447.0 90.948036 3400.0 99.007767 1925864.0 110.02372 4626888.0 113.963814 11340.0 117.018387 32896.0 119.943443 5251.0 120.950684 3088.0 126.031677 3471.0 128.034286 121379.0 130.96666 3129.0 131.97435 3623.0 132.080795 4231.0 132.951752 5540.0 136.202728 3558.0 138.018631 128946.0 146.044998 3534.0 150.962112 5380.0 156.029099 670499.0 159.969971 4029.0 165.23613 2832.0 173.979767 3827.0 174.022537 6022.0 174.039627 112032.0 174.056046 5889.0 174.127106 25505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114201 PEPMASS=172.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[N-(carboxymethyl)carbamoyl]prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(O)=NCC(=O)O INCHI=InChI=1S/C6H7NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2-1- INCHIAUX=JKCBZBFTTXFZGH-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114201 SCANS=11767 57.0341 10032.0 68.997871 15562.0 70.029503 12346.0 71.013603 4061.0 74.024544 380516.0 82.024544 4693.0 82.029701 90915.0 84.045372 378886.0 92.3825 2140.0 96.008873 37690.0 97.931137 2929.0 98.024658 24874.0 99.009041 3513.0 99.925987 11699.0 100.040466 83024.0 103.920067 3570.0 110.02475 180730.0 112.00399 3842.0 113.926239 2669.0 115.920341 3783.0 126.01944 11819.0 127.027359 4537.0 128.035141 48833.0 154.014572 406897.0 155.974548 2197.0 159.017349 50104.0 164.139938 2519.0 171.910187 10745.0 172.025436 11934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114202 PEPMASS=196.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[N-(carboxymethyl)carbamoyl]prop-2-enoic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(O)=NCC(=O)O INCHI=InChI=1S/C6H7NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2-1- INCHIAUX=JKCBZBFTTXFZGH-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114202 SCANS=11768 51.940571 3607.0 55.934971 3013.0 56.965389 4016.0 61.011009 4784.0 61.077061 2045.0 71.929771 2872.0 72.937477 4639.0 79.021744 2592.0 83.92997 15921.0 84.937714 3354.0 85.945717 2145.0 90.674316 2179.0 90.947777 11612.0 92.374718 2108.0 98.021332 219340.0 101.940247 3342.0 101.949997 2355.0 102.948212 4884.0 105.917259 4551.0 113.941063 2941.0 117.935463 4714.0 118.924942 3847.0 118.942909 13398.0 119.950943 14381.0 119.960373 2659.0 120.989517 36909.0 125.963921 27128.0 126.971161 2721.0 131.951035 18730.0 133.958801 4011.0 136.937363 2729.0 138.999954 9251.0 140.951447 8984.0 142.967331 3910.0 143.974594 10941.0 149.9617 25268.0 150.006805 2719.0 154.96666 5080.0 167.971283 4166.0 172.977478 59486.0 190.986969 12291.0 192.785049 2454.0 196.021667 246338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114203 PEPMASS=345.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[N-(carboxymethyl)carbamoyl]prop-2-enoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(O)=NCC(=O)O INCHI=InChI=1S/C6H7NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2-1- INCHIAUX=JKCBZBFTTXFZGH-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114203 SCANS=11769 61.975021 2268.0 66.748207 3156.0 74.024788 4392.0 80.14537 2203.0 96.497177 2157.0 154.014557 38896.0 172.025223 44230.0 183.032135 2122.0 206.170883 2303.0 213.988388 2416.0 326.520111 2308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114204 PEPMASS=451.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=celastrol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C INCHI=InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 INCHIAUX=KQJSQWZMSAGSHN-JJWQIEBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114204 SCANS=11770 52.355591 2344.0 77.631844 2698.0 81.069969 4345.0 82.393333 2490.0 83.095596 2386.0 95.085587 41154.0 109.10099 12412.0 123.626648 3580.0 149.132767 6291.0 191.178879 35543.0 197.096176 4000.0 200.082275 24562.0 201.090927 1502718.0 203.179291 6027.0 212.928253 3107.0 213.090683 6241.0 215.106583 253689.0 217.194473 11114.0 227.106384 14568.0 237.574295 3034.0 241.122223 46027.0 243.137787 34542.0 257.125183 5440.0 257.153259 101106.0 263.064819 2614.0 263.200287 4174.0 269.152954 3540.0 405.278473 104805.0 433.272827 15688.0 451.283447 514304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114205 PEPMASS=449.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=celastrol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C INCHI=InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 INCHIAUX=KQJSQWZMSAGSHN-JJWQIEBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114205 SCANS=11771 55.215141 2593.0 70.258682 2642.0 72.79921 2292.0 78.921478 2374.0 82.327477 2945.0 82.410439 3250.0 92.393661 2946.0 167.930695 2590.0 185.428268 2718.0 187.79007 2557.0 200.083679 27515.0 201.092804 9792.0 209.843597 4849.0 225.091003 4190.0 232.073044 22085.0 253.122711 50570.0 265.123566 12733.0 277.311981 3091.0 279.017303 2571.0 295.070374 2558.0 347.201355 32295.0 361.217041 58602.0 375.232697 47640.0 389.247437 12683.0 390.256195 33475.0 405.280243 78762.0 422.24762 3326.0 449.269592 825661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114206 PEPMASS=898.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=paclitaxel CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-VAZQATRQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114206 SCANS=11772 66.745216 4126.0 68.08181 4152.0 70.21183 4240.0 77.040802 4018.0 97.029518 4801.0 109.029152 4210.0 111.044617 5873.0 121.029663 1444266.0 136.211151 5288.0 139.040054 8219.0 157.968826 5718.0 165.09198 18751.0 181.087646 5200.0 191.071472 7176.0 217.122833 4087.0 229.122269 7005.0 233.118683 5292.0 238.087112 8337.0 247.134979 5875.0 266.081604 19373.0 284.093597 18424.0 313.14386 5304.0 319.155334 283904.0 327.159302 5916.0 343.146179 5878.0 344.775055 4481.0 355.152618 5384.0 358.420746 4167.0 361.166046 30941.0 373.16626 74334.0 403.17514 32946.0 525.213501 1783542.0 749.393005 4799.0 792.306885 83563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114207 PEPMASS=876.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=paclitaxel CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-VAZQATRQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114207 SCANS=11773 67.054329 8540.0 69.033569 11476.0 72.310257 5409.0 79.054008 29680.0 81.033638 11092.0 81.069794 12097.0 91.054451 37023.0 93.069771 57364.0 94.437653 5074.0 95.049309 38983.0 95.08522 31306.0 97.028236 6402.0 105.03347 697144.0 105.069801 96133.0 107.049072 18094.0 107.085533 56354.0 109.064232 23706.0 109.1007 7787.0 117.069344 7447.0 118.064133 5599.0 119.048477 6058.0 119.085457 66405.0 121.064682 58343.0 121.101379 52085.0 123.043373 6493.0 123.080544 38775.0 126.030891 31045.0 129.069794 12245.0 131.049072 5211.0 131.085052 19874.0 133.064789 74527.0 133.101013 52190.0 135.07991 33338.0 136.197433 5531.0 137.095383 9180.0 139.07547 7254.0 143.085266 32031.0 144.029999 7604.0 144.04184 145928.0 145.063721 11562.0 145.100739 50082.0 147.080292 41999.0 149.05925 31120.0 149.095886 58615.0 151.075073 23742.0 151.111893 6463.0 155.084473 10334.0 156.092758 9375.0 157.100952 25576.0 159.080429 42912.0 159.116058 21486.0 161.058395 9876.0 161.095917 50972.0 163.075623 8631.0 167.084595 18691.0 168.093689 6778.0 169.065002 6537.0 169.101089 47855.0 170.109299 6440.0 171.07988 19912.0 171.116699 24769.0 173.095337 26078.0 175.075043 21420.0 175.110519 6694.0 177.054016 6770.0 177.090912 11643.0 179.0849 24723.0 180.092377 10838.0 181.100571 25622.0 182.107407 5114.0 183.080826 10663.0 183.11644 37459.0 185.09552 19552.0 185.132019 20021.0 187.075333 9754.0 187.110336 7718.0 189.089996 9631.0 193.101028 34462.0 194.109161 7903.0 195.117233 42255.0 196.088547 6559.0 196.124161 7620.0 197.09581 30573.0 197.132263 23707.0 198.10405 5862.0 199.111298 27781.0 201.09053 11956.0 203.030823 7345.0 205.100845 6713.0 206.108231 28940.0 207.117615 14514.0 208.089584 8546.0 209.09584 20942.0 209.131668 48518.0 210.102875 9350.0 211.072205 11032.0 211.112152 43198.0 211.147598 29569.0 213.089737 10478.0 213.126877 24127.0 215.105942 6647.0 220.123932 28207.0 221.095688 8417.0 221.13324 40695.0 222.104126 10462.0 223.111328 44316.0 223.146622 9221.0 224.117981 20605.0 225.089554 18384.0 225.126785 35144.0 225.162903 10628.0 227.142578 19979.0 229.121643 6274.0 230.108261 7687.0 233.096222 6745.0 234.105133 6108.0 235.147507 32116.0 236.121872 5189.0 237.127365 48825.0 237.159821 4723.0 238.134048 5296.0 239.105255 9813.0 239.142014 48245.0 241.12236 20814.0 245.130615 7144.0 248.11821 11277.0 249.126266 28478.0 251.140381 17544.0 253.157715 28077.0 255.137497 28504.0 257.15506 6618.0 262.083496 82461.0 263.141998 51785.0 265.120331 7729.0 266.130524 6027.0 267.137024 28746.0 269.116333 11082.0 269.151306 9945.0 279.137329 9259.0 281.152954 46977.0 285.147064 10168.0 290.077728 84462.0 291.137573 32578.0 297.148499 17889.0 299.163422 28425.0 308.088837 4198406.0 309.147919 48320.0 322.549896 6525.0 327.158813 77640.0 345.167633 6270.0 349.1427 41106.0 350.099609 26855.0 351.155914 19713.0 365.173035 11603.0 367.152344 5582.0 378.833435 5257.0 381.165222 10709.0 387.17984 19676.0 409.161987 169351.0 411.178192 43116.0 425.192261 29917.0 427.171539 26691.0 469.182495 108220.0 471.178131 57427.0 487.208679 21604.0 503.200195 38730.0 509.214264 93051.0 513.188721 10373.0 531.198425 1416832.0 533.216614 24941.0 547.231079 121937.0 549.207764 40758.0 591.219177 1481351.0 609.230347 9825.0 632.243347 6217.0 694.258423 52900.0 816.298401 156978.0 876.319031 4379511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114208 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=paclitaxel CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-VAZQATRQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114208 SCANS=11774 59.75507 3962.0 67.054581 6127.0 69.033867 7815.0 71.143257 4549.0 77.038986 8694.0 79.054573 31437.0 81.033432 7679.0 81.070107 5237.0 82.394577 4797.0 83.049507 4296.0 91.054283 102519.0 93.070183 42525.0 95.04911 36404.0 95.085732 20652.0 95.812477 4878.0 97.065102 4261.0 103.054497 4657.0 105.033493 1403102.0 105.069687 73295.0 106.065071 10496.0 107.049179 9199.0 107.085663 33196.0 109.064873 17810.0 117.070282 16656.0 118.065071 93992.0 118.640472 4638.0 119.049179 40066.0 119.085564 47983.0 121.06472 67462.0 121.101013 28130.0 122.059998 551761.0 123.044006 9088.0 123.080238 31135.0 129.069626 5433.0 131.085358 22599.0 133.064819 89306.0 133.101089 97117.0 135.080627 25258.0 136.076141 11027.0 137.060135 15955.0 137.096222 5331.0 143.085861 34309.0 144.094742 4027.0 145.064987 7419.0 145.101242 17856.0 147.043823 9382.0 147.080399 28506.0 149.059937 58869.0 149.096008 59294.0 151.075394 33685.0 151.111649 26178.0 155.085785 17865.0 156.093246 5059.0 157.10112 23488.0 159.045776 4965.0 159.080536 50788.0 159.116333 5440.0 161.060135 16720.0 161.096268 59849.0 163.075714 6878.0 163.111877 6683.0 165.053741 5334.0 167.070465 18920.0 167.085632 8392.0 169.100357 33018.0 171.080521 22831.0 171.116684 10444.0 173.096161 30660.0 175.075241 18363.0 175.110947 6472.0 177.054474 36326.0 177.090057 40460.0 179.070099 6353.0 179.085815 19241.0 181.101257 21322.0 183.080246 6789.0 183.116989 36661.0 185.096344 22726.0 185.13179 6470.0 187.07457 8099.0 187.111649 20879.0 189.091034 10608.0 193.101227 27619.0 194.108932 5324.0 195.064865 18594.0 195.082916 6466.0 195.116699 38683.0 197.095932 23301.0 197.132843 24075.0 199.076508 5015.0 199.111694 19022.0 201.090469 8835.0 201.127563 5829.0 203.105835 6499.0 206.109283 29576.0 207.116287 25472.0 209.096024 21241.0 209.132385 46596.0 210.088516 6827.0 211.111267 32649.0 211.148209 29441.0 213.091904 6357.0 213.126678 10437.0 215.10672 10940.0 219.11676 19344.0 220.124115 23533.0 221.132172 57830.0 222.105148 8214.0 223.112091 39464.0 223.149033 7188.0 224.118332 10565.0 225.090164 7283.0 225.127502 36176.0 225.164917 8093.0 227.106094 16425.0 227.144897 15425.0 229.122803 9337.0 230.109222 7094.0 233.094391 5512.0 233.133743 6875.0 235.111618 4969.0 235.147919 50153.0 237.127075 55516.0 237.164261 8954.0 239.110733 14857.0 239.142944 61327.0 240.101547 399720.0 241.121719 19593.0 245.132248 34908.0 247.111191 7433.0 248.119385 28679.0 249.126358 41679.0 251.104919 8567.0 251.142349 29640.0 253.128464 7961.0 253.157516 52927.0 255.138275 26835.0 257.154572 7813.0 263.14267 115810.0 265.123047 10232.0 265.158081 7695.0 266.130707 9069.0 266.934326 5547.0 267.105743 8915.0 267.135895 50176.0 268.096436 310123.0 269.080719 8825.0 269.117249 16794.0 271.169891 5657.0 273.127045 8850.0 276.113831 6493.0 279.137085 25491.0 281.153198 137171.0 283.132721 10009.0 285.147705 25176.0 286.106934 1122099.0 291.137787 98035.0 297.149414 7745.0 299.16394 52877.0 309.14801 247447.0 327.158447 292302.0 328.116913 5688.0 329.138702 8027.0 341.173737 7959.0 345.167969 66372.0 351.15863 10909.0 359.185059 7050.0 369.170013 81764.0 372.121124 6223.0 387.179352 134538.0 390.133148 27731.0 405.190186 27169.0 413.172333 5269.0 429.18988 20045.0 431.182617 33578.0 447.200531 29287.0 449.196716 68346.0 473.194794 18633.0 491.206451 73195.0 509.216583 481418.0 533.220398 6708.0 551.227234 143332.0 569.238281 211081.0 655.251282 32801.0 776.305969 46254.0 794.311218 6487.0 854.336243 142932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114209 PEPMASS=888.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=paclitaxel CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-VAZQATRQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114209 SCANS=11775 66.74913 5286.0 81.367989 4726.0 87.401642 3528.0 97.029388 5650.0 121.029556 711289.0 135.881897 4424.0 139.039886 5206.0 150.513992 3355.0 165.092789 8307.0 175.30011 4263.0 181.087692 3942.0 217.048737 3926.0 217.957581 3989.0 238.088104 15116.0 266.082397 15529.0 271.262329 4486.0 284.092682 37598.0 293.218964 3980.0 313.146637 6296.0 319.155029 148036.0 343.155182 6114.0 361.165863 6939.0 373.168121 42332.0 403.174469 22276.0 525.213562 399609.0 575.720398 4722.0 792.30426 17234.0 888.301941 878956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114210 PEPMASS=852.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=paclitaxel CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-VAZQATRQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114210 SCANS=11776 59.01355 5554.0 66.747704 4447.0 71.013573 16407.0 72.992531 5501.0 73.314087 4302.0 79.005173 3522.0 81.735008 3782.0 85.029427 4449.0 92.38768 4408.0 104.295509 5246.0 109.029373 4985.0 111.044548 3777.0 121.029472 1354633.0 137.061035 3726.0 139.040833 5605.0 160.719482 4152.0 165.055481 5350.0 165.092194 18653.0 181.086105 6561.0 191.071228 6581.0 222.092545 4915.0 238.087555 22765.0 243.137848 4946.0 247.133942 4767.0 257.118561 5052.0 266.082703 23850.0 284.092102 73159.0 308.095215 4486.0 313.144012 17737.0 319.154968 255854.0 326.102936 33359.0 331.155701 9334.0 343.157074 20395.0 355.156403 5033.0 361.165741 24283.0 373.165619 71875.0 403.175842 37562.0 458.498718 4167.0 465.190002 5616.0 525.213684 1067899.0 543.225464 7529.0 610.592834 4241.0 616.543091 4289.0 675.035522 4584.0 792.306946 30981.0 852.340576 4267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114211 PEPMASS=392.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=DYHBCIUQRGLWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114211 SCANS=11777 58.43578 3170.0 73.959442 2626.0 104.293907 2885.0 110.041153 96533.0 111.045357 2677.0 128.050659 305018.0 131.037872 13555.0 142.066269 22748.0 144.045197 5428.0 146.061249 4909.0 156.0457 31472.0 157.038651 6508.0 157.053406 171566.0 158.025024 45669.0 169.077103 3811.0 172.040375 40723.0 174.056396 18209.0 176.0354 15790.0 183.093338 25040.0 184.040558 295986.0 185.048965 20840.0 197.108292 4303.0 202.049789 4790.0 208.322708 4050.0 208.342789 6459.0 211.124084 48600.0 212.108459 13189.0 213.103714 84248.0 223.087326 19695.0 225.104156 22224.0 227.119522 141440.0 229.097473 23028.0 241.098572 296602.0 255.114319 298752.0 257.093567 175912.0 273.125488 14500.0 281.093506 244149.0 370.710968 2837.0 392.142303 1823850.0 398.290649 2848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114212 PEPMASS=394.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=DYHBCIUQRGLWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114212 SCANS=11778 56.924221 2568.0 60.53046 2294.0 64.215599 2275.0 67.872337 2391.0 84.080872 16055.0 98.059738 4654.0 98.41819 2220.0 111.379417 2654.0 158.059341 3881.0 160.075516 2906.0 186.054947 19568.0 188.070465 2504.0 211.122665 2641.0 243.112183 24887.0 255.112549 199817.0 264.302917 2621.0 268.688354 2467.0 283.107422 543550.0 296.139618 3661.0 336.480164 2660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114213 PEPMASS=416.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=DYHBCIUQRGLWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114213 SCANS=11779 68.532066 2325.0 68.594582 2733.0 82.394569 3907.0 136.204819 3465.0 151.049118 2432.0 416.137665 2022924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114214 PEPMASS=438.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=DYHBCIUQRGLWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114214 SCANS=11780 56.918282 2255.0 67.250763 2756.0 68.579613 2106.0 70.375343 2426.0 73.264923 2613.0 76.114609 2539.0 82.404716 2437.0 85.568863 2158.0 92.382233 3401.0 110.041237 3062.0 128.050919 13046.0 144.166092 2740.0 157.053238 9406.0 157.97403 2567.0 184.040298 13583.0 227.118408 5901.0 241.098129 14156.0 246.329773 2564.0 255.114868 15495.0 257.093811 3728.0 281.092163 8662.0 392.142273 168827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114215 PEPMASS=324.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aristolochic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 INCHI=InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) INCHIAUX=BBFQZRXNYIEMAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114215 SCANS=11781 50.46397 3448.0 51.341751 3028.0 55.01833 44036.0 63.109058 3422.0 66.737343 3716.0 68.997383 48366.0 73.949127 4307.0 88.881943 3565.0 89.097488 3407.0 92.37236 4895.0 110.387337 3688.0 115.054024 7520.0 139.053986 36028.0 140.049179 16218.0 141.069717 14627.0 144.449478 3229.0 151.042465 6666.0 153.057068 16976.0 154.065674 3582.0 155.047501 3625.0 164.049255 60329.0 166.064957 92713.0 167.048981 16539.0 167.073257 13078.0 169.050369 7893.0 169.064621 30740.0 170.05983 15566.0 171.044189 18211.0 179.036667 17712.0 180.043396 4727.0 181.051682 20512.0 182.036179 7488.0 182.05986 16499.0 184.075897 52315.0 185.059326 7841.0 192.043808 85855.0 193.052429 6769.0 194.059891 188408.0 196.07547 65452.0 197.060013 6557.0 198.055054 5930.0 207.030518 7470.0 209.046921 45602.0 210.030533 15472.0 210.054504 28090.0 213.041992 6760.0 220.039444 61381.0 222.054535 244656.0 224.069809 27592.0 225.053574 40571.0 226.050049 6267.0 235.026703 15900.0 237.041656 751982.0 240.064667 15937.0 250.049271 137697.0 251.056396 4376.0 252.065445 34781.0 253.043777 3032.0 254.056671 54158.0 255.052002 28851.0 264.030426 6134.0 265.03656 2949051.0 266.059052 4205.0 279.028564 38673.0 280.059937 1491502.0 282.047546 4198.0 283.044556 5233.0 294.050171 22546.0 296.054626 4931.0 298.047455 5311.0 307.045898 14339.0 309.026886 13612.0 322.540344 5867.0 324.049622 8798139.0 342.040588 8271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114216 PEPMASS=364.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aristolochic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 INCHI=InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) INCHIAUX=BBFQZRXNYIEMAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114216 SCANS=11782 52.447269 2246.0 73.951683 2653.0 81.403809 2393.0 92.375107 2922.0 93.681068 2272.0 105.891563 2409.0 126.454102 2507.0 185.396133 2299.0 263.692596 2859.0 318.048431 34304.0 364.042084 719026.0 382.055664 3897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114217 PEPMASS=283.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208594 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12C=Cc3occc3C1CCC13CC(=O)C(CCC12)C3 INCHI=InChI=1S/C19H22O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h5-7,9,12,14,17H,2-4,8,10-11H2,1H3/t12?,14-,17+,18-,19+/m1/s1 INCHIAUX=ZUHATORLUREVSD-XCXYRMJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114217 SCANS=11783 55.054722 4955.0 57.291409 2470.0 58.74472 2303.0 67.05452 11484.0 69.070168 6240.0 71.0495 3843.0 73.980438 3336.0 79.05452 3380.0 81.070053 49913.0 82.427437 3824.0 83.049156 2683.0 83.085793 4963.0 84.726257 2771.0 85.064796 5090.0 88.442017 2871.0 93.069908 39271.0 95.085564 100577.0 97.064789 6726.0 97.101143 11730.0 99.0802 4959.0 101.715073 3022.0 105.069748 5971.0 107.085457 38749.0 109.10141 23824.0 111.080078 12534.0 111.117317 2892.0 113.095886 39560.0 117.069641 3501.0 119.085121 13143.0 121.064613 6508.0 121.101051 68139.0 123.116707 4044.0 125.095711 5010.0 129.069687 3289.0 131.049103 1414081.0 132.690689 2780.0 133.064575 15597.0 133.100937 11202.0 135.117096 2693.0 139.11171 6144.0 145.064636 371729.0 147.04422 21509.0 147.079956 14047.0 147.116257 23858.0 151.111465 21758.0 157.064651 216713.0 159.080322 27240.0 160.247086 3317.0 165.126984 26664.0 169.064713 42387.0 171.08017 157101.0 173.096451 11161.0 181.064392 34517.0 183.079926 51462.0 185.09584 24512.0 185.461914 3279.0 187.074966 4159.0 195.080032 95668.0 197.096054 28076.0 199.110016 6131.0 209.095795 68115.0 211.111313 6010.0 213.126923 13191.0 223.110977 48527.0 225.126602 23551.0 236.118454 3632.0 237.127396 35129.0 239.142258 44548.0 241.158783 11140.0 241.881958 3390.0 265.158173 550377.0 283.168579 565388.0 283.286285 21496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114218 PEPMASS=265.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208594 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12C=Cc3occc3C1CCC13CC(=O)C(CCC12)C3 INCHI=InChI=1S/C19H22O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h5-7,9,12,14,17H,2-4,8,10-11H2,1H3/t12?,14-,17+,18-,19+/m1/s1 INCHIAUX=ZUHATORLUREVSD-XCXYRMJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114218 SCANS=11784 55.054699 8896.0 55.303669 2384.0 56.851921 2342.0 63.497318 2740.0 67.054543 4705.0 69.070183 4669.0 75.629868 2131.0 78.221573 2145.0 81.070168 37268.0 83.085739 3304.0 84.843033 2260.0 95.079361 4308.0 95.085587 76057.0 97.10099 11838.0 107.085587 2875.0 109.101196 20978.0 119.085777 3343.0 121.100929 4140.0 129.070023 4508.0 131.049072 43497.0 136.256882 2596.0 142.49646 2370.0 143.085724 2968.0 145.064362 20966.0 147.116669 9454.0 155.048355 2660.0 155.086182 2854.0 157.064804 121535.0 157.079803 4769.0 167.085236 2502.0 169.064713 33781.0 171.080307 82149.0 171.095795 3366.0 181.064499 63738.0 181.101501 5671.0 183.080307 41651.0 185.096817 18937.0 195.080292 105793.0 197.09584 13358.0 209.095856 126581.0 222.104324 4946.0 223.111267 80434.0 235.112839 2389.0 236.118912 10725.0 237.127167 38476.0 250.135315 10639.0 265.158203 1118655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114219 PEPMASS=151.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homovanillyl alcohol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCO)ccc1O INCHI=InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3 INCHIAUX=XHUBSJRBOQIZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114219 SCANS=11785 53.03907 2589.0 65.039192 3838.0 67.054939 2770.0 68.7332 2497.0 82.013847 5508.0 84.68338 2091.0 86.993011 5158.0 87.761864 2219.0 89.060089 2681.0 91.054337 535516.0 92.386467 3907.0 95.049187 121867.0 98.470757 2780.0 100.024429 22942.0 105.003326 9819.0 107.475983 11761.0 108.056877 3514.0 110.008598 5003.0 116.480583 4202.0 118.034714 3263.0 119.049088 661083.0 123.080307 19719.0 128.018982 71088.0 136.051758 76672.0 137.059601 64908.0 137.071045 2282.0 146.0298 5074.0 151.075195 1225739.0 157.54863 2422.0 251.654236 2240.0 262.722015 2824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114220 PEPMASS=341.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-iodo-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Nc2c(I)cccc2C2C=CCC12 INCHI=InChI=1S/C13H12INO2/c14-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)15-11(8)10/h1-3,5-7,9,12,15H,4H2,(H,16,17) INCHIAUX=CNQHYGCDWZHJEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114220 SCANS=11786 56.10976 2582.0 58.85881 3034.0 65.756302 2718.0 66.739082 3278.0 77.062347 3052.0 77.511032 2812.0 128.39241 3198.0 130.064941 57627.0 143.072617 6313.0 146.471817 2781.0 154.064972 30513.0 159.105011 5058.0 168.080597 100928.0 169.08847 342635.0 170.096283 377304.0 171.104218 6904.0 172.075302 16306.0 184.074905 21626.0 187.098755 19739.0 197.082809 6960.0 215.093948 295000.0 229.945831 483560.0 255.961441 42222.0 257.93985 11707.0 275.951263 611460.0 293.978027 5344.0 295.992645 1721941.0 314.003082 183298.0 323.988403 23764.0 341.998138 2174550.0 342.167816 30019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114221 PEPMASS=339.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-iodo-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Nc2c(I)cccc2C2C=CCC12 INCHI=InChI=1S/C13H12INO2/c14-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)15-11(8)10/h1-3,5-7,9,12,15H,4H2,(H,16,17) INCHIAUX=CNQHYGCDWZHJEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114221 SCANS=11787 52.904831 2591.0 94.001923 2666.0 118.676376 2677.0 126.904984 1568563.0 127.279846 3300.0 133.857559 2468.0 136.239807 2693.0 185.950562 3162.0 295.994568 11813.0 339.983917 2239444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114222 PEPMASS=284.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2-oxo-3-hydrobenzoxazol-3-yl)-7,8-dioxabicyclo[3.2.1]octan-2-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(n2c(=O)oc3ccccc32)C2COC1O2 INCHI=InChI=1S/C13H11NO5/c15-9-5-8(11-6-17-12(9)18-11)14-7-3-1-2-4-10(7)19-13(14)16/h1-4,8,11-12H,5-6H2 INCHIAUX=SDNPWXVGSFCVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114222 SCANS=11788 60.776131 2673.0 63.875961 2469.0 63.97821 2103.0 71.501282 2340.0 80.996712 2326.0 83.710854 2681.0 134.069565 2436.0 149.021057 6184.0 260.931396 9145.0 284.052795 2879705.0 302.064819 18238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114223 PEPMASS=262.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2-oxo-3-hydrobenzoxazol-3-yl)-7,8-dioxabicyclo[3.2.1]octan-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(n2c(=O)oc3ccccc32)C2COC1O2 INCHI=InChI=1S/C13H11NO5/c15-9-5-8(11-6-17-12(9)18-11)14-7-3-1-2-4-10(7)19-13(14)16/h1-4,8,11-12H,5-6H2 INCHIAUX=SDNPWXVGSFCVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114223 SCANS=11789 63.153271 2123.0 69.033737 2867.0 81.033798 21357.0 81.070427 4089.0 84.959824 4071.0 85.018379 2459.0 92.365662 2516.0 97.028557 295482.0 99.044144 20670.0 100.911598 2331.0 121.064903 23341.0 127.039047 95696.0 135.080368 18389.0 136.039429 1442714.0 137.133133 2835.0 146.158905 2814.0 149.096252 10493.0 154.158905 4948.0 161.094894 3128.0 175.111969 2691.0 177.065826 4583.0 182.189117 2490.0 214.050613 3985.0 234.076584 16757.0 262.070953 204299.0 262.21637 178306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114224 PEPMASS=113.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=sorbic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)O INCHI=InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ INCHIAUX=WSWCOQWTEOXDQX-MQQKCMAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114224 SCANS=11790 54.434299 10897.0 57.034191 207648.0 57.070679 10838.0 61.10783 10194.0 65.039299 122229.0 67.054878 1740695.0 69.034286 57534.0 71.049744 214674.0 71.940964 22892.0 80.303078 11102.0 80.393944 10348.0 85.065178 72259.0 95.049553 1220046.0 113.059959 232099.0 126.414261 11483.0 128.069244 10988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114225 PEPMASS=95.0491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=sorbic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)O INCHI=InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ INCHIAUX=WSWCOQWTEOXDQX-MQQKCMAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114225 SCANS=11791 53.002819 25935.0 55.018509 22028.0 55.055012 3797.0 56.153881 2562.0 65.039253 516985.0 67.054893 1562608.0 69.817177 2384.0 72.028503 2749.0 79.819794 2234.0 95.049583 112465.0 95.068398 5249.0 95.085907 20239.0 104.292427 3839.0 123.780273 2959.0 136.220062 2961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114226 PEPMASS=641.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(3-bromophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2cccc(Br)c2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25BrN2O4/c38-24-14-9-13-23(21-24)30(31-35(42)28-19-10-18-26(33(28)39-36(31)43)22-11-3-1-4-12-22)32-34(41)27-17-7-8-20-29(27)40(37(32)44)25-15-5-2-6-16-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=DFWXIEXTXIJSGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114226 SCANS=11792 50.85759 3564.0 68.091873 3731.0 69.311653 3717.0 92.382317 4433.0 104.291359 5290.0 127.078644 4145.0 136.21814 3828.0 162.054245 21103.0 168.081116 6018.0 196.075653 145020.0 211.646896 5533.0 237.077972 9296.0 238.085831 11954540.0 248.069229 4235.0 296.108368 4877.0 324.101471 113431.0 324.142853 6703.0 325.108246 33925.0 369.779785 4459.0 404.026917 344881.0 640.093262 4987.0 641.106079 3599588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114227 PEPMASS=663.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(3-bromophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2cccc(Br)c2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25BrN2O4/c38-24-14-9-13-23(21-24)30(31-35(42)28-19-10-18-26(33(28)39-36(31)43)22-11-3-1-4-12-22)32-34(41)27-17-7-8-20-29(27)40(37(32)44)25-15-5-2-6-16-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=DFWXIEXTXIJSGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114227 SCANS=11793 50.955059 3257.0 51.84248 3357.0 58.56889 3482.0 75.275833 3080.0 104.28672 3692.0 224.554092 3081.0 260.067841 2360159.0 278.078003 18292.0 301.094452 85052.0 426.008942 95326.0 508.354248 4151.0 538.844421 3320.0 663.087402 676242.0 663.430603 15864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114228 PEPMASS=639.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[(3-bromophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2cccc(Br)c2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25BrN2O4/c38-24-14-9-13-23(21-24)30(31-35(42)28-19-10-18-26(33(28)39-36(31)43)22-11-3-1-4-12-22)32-34(41)27-17-7-8-20-29(27)40(37(32)44)25-15-5-2-6-16-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=DFWXIEXTXIJSGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114228 SCANS=11794 104.300827 4609.0 118.677689 3709.0 192.078934 4329.0 236.071884 2546370.0 374.034546 3366.0 378.97641 3215.0 409.571198 3616.0 422.992828 3672.0 618.98053 5148.0 638.978027 62996.0 639.094177 171745.0 897.252441 3710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114229 PEPMASS=408.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl 3-nitrobenzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 INCHI=InChI=1S/C22H14ClNO5/c23-18-5-1-3-15(13-18)7-12-21(25)16-8-10-20(11-9-16)29-22(26)17-4-2-6-19(14-17)24(27)28/h1-14H/b12-7+ INCHIAUX=JBRIHHBXRSZNKM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114229 SCANS=11795 75.023987 2810.0 76.031242 5811.0 81.033737 5465.0 92.025612 19430.0 104.025589 7451.0 127.245148 3030.0 136.003586 5171.0 136.015442 201752.0 137.015289 47541.0 150.018463 2153724.0 153.097244 3089.0 165.009979 275259.0 168.029037 11734.0 241.041336 3953.0 242.048859 3355.0 270.03952 15135.0 287.625244 3182.0 296.054504 111166.0 408.062561 3001713.0 410.203613 3329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114230 PEPMASS=408.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl 3-nitrobenzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 INCHI=InChI=1S/C22H14ClNO5/c23-18-5-1-3-15(13-18)7-12-21(25)16-8-10-20(11-9-16)29-22(26)17-4-2-6-19(14-17)24(27)28/h1-14H/b12-7+ INCHIAUX=JBRIHHBXRSZNKM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114230 SCANS=11796 70.537888 2781.0 73.950974 2726.0 76.031433 3610.0 81.033577 2822.0 92.025719 11567.0 92.37207 3536.0 96.324944 2901.0 104.025612 3324.0 104.281578 2981.0 136.015671 129659.0 137.015152 35960.0 150.018692 1491370.0 165.010254 184813.0 165.02626 5196.0 168.029617 6917.0 215.705597 2715.0 217.958939 3399.0 270.039612 11644.0 296.054565 62045.0 408.062988 2054589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114231 PEPMASS=406.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl 3-nitrobenzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 INCHI=InChI=1S/C22H14ClNO5/c23-18-5-1-3-15(13-18)7-12-21(25)16-8-10-20(11-9-16)29-22(26)17-4-2-6-19(14-17)24(27)28/h1-14H/b12-7+ INCHIAUX=JBRIHHBXRSZNKM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114231 SCANS=11797 56.260799 2326.0 61.319832 2379.0 66.750397 3365.0 73.962479 2560.0 122.024384 3495.0 136.181793 2393.0 138.579529 2397.0 139.178757 2590.0 166.01445 4906.0 198.032318 4093.0 214.027557 4096.0 240.03064 21772.0 328.068481 2317.0 331.055084 10038.0 352.180969 2386.0 359.048737 23649.0 375.043732 20770.0 378.053619 5096.0 389.638489 2993.0 406.048706 1164122.0 428.219818 2547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114232 PEPMASS=406.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl 3-nitrobenzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 INCHI=InChI=1S/C22H14ClNO5/c23-18-5-1-3-15(13-18)7-12-21(25)16-8-10-20(11-9-16)29-22(26)17-4-2-6-19(14-17)24(27)28/h1-14H/b12-7+ INCHIAUX=JBRIHHBXRSZNKM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114232 SCANS=11798 51.696121 2640.0 55.099689 2294.0 59.232971 2180.0 66.933853 2432.0 67.337051 2350.0 70.781288 2651.0 83.58445 2875.0 84.183281 2469.0 92.386101 2730.0 107.796242 2912.0 133.946671 2568.0 177.964828 2351.0 240.029343 4654.0 294.007019 2625.0 328.073425 4241.0 359.04837 5195.0 378.054169 3158.0 406.04892 442604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114233 PEPMASS=144.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-NAPHTHYLAMINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cccc2ccccc12 INCHI=InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 INCHIAUX=RUFPHBVGCFYCNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114233 SCANS=11799 66.748177 10737.0 67.74572 10307.0 81.160606 9913.0 84.959824 13866.0 92.385513 10643.0 103.054604 139848.0 104.295753 11608.0 117.070183 195705.0 143.07309 209608.0 144.08078 5891070.0 145.065018 100019.0 155.060379 109021.0 157.987534 10940.0 162.507416 9023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114234 PEPMASS=136.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114234 SCANS=11800 77.734772 7051.0 82.392853 7280.0 92.685997 6756.0 94.04052 59274.0 102.932381 6114.0 104.280312 9323.0 109.05143 7116.0 118.644943 7198.0 119.035423 104579.0 136.022568 142689.0 136.061951 5806716.0 136.473907 9381.0 137.045929 100963.0 146.69249 6448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114235 PEPMASS=134.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114235 SCANS=11801 65.013763 4771.0 67.217522 3488.0 71.043327 3308.0 82.406967 3592.0 92.025307 60734.0 92.387703 4636.0 104.546783 3128.0 107.036293 269661.0 110.849876 3141.0 134.047165 1575772.0 134.865616 4785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114236 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxyphenylacetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cccc(O)c1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114236 SCANS=11802 55.988449 7241.0 65.039268 32750.0 79.019043 7352.0 81.034637 15674.0 83.050163 13143.0 93.034447 224131.0 95.013718 11616.0 95.050217 9479.0 101.412247 8953.0 106.993362 12987.0 107.05027 512998.0 108.021919 44238.0 109.029671 31436.0 111.045387 9164.0 121.029579 296965.0 128.307327 8071.0 136.016541 13409.0 151.040024 30830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114237 PEPMASS=374.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,3S,13R,14R)-3-(phenylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0<2,14>. 0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)c1ccccc1 INCHI=InChI=1S/C23H19NO4/c25-21(14-7-2-1-3-8-14)20-19-17-12-27-23(28-17)22(26)18(19)16-11-10-13-6-4-5-9-15(13)24(16)20/h1-11,16-20,23H,12H2/t16-,17?,18+,19+,20+,23?/m1/s1 INCHIAUX=QDRYBDPHWJYSCP-OBGJOFEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114237 SCANS=11803 54.676868 2507.0 75.4869 2211.0 77.796478 2677.0 80.347267 2465.0 81.843811 2367.0 93.722794 2540.0 105.0326 3067.0 118.645103 3461.0 123.38726 2439.0 148.25 2289.0 167.866241 2842.0 173.962418 2580.0 196.075333 15938.0 208.375854 9332.0 220.710587 2833.0 224.070374 482871.0 252.075516 3055.0 254.080856 541978.0 374.138336 209746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114238 PEPMASS=373.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,3S,13R,14R)-3-(phenylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0<2,14>. 0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)c1ccccc1 INCHI=InChI=1S/C23H19NO4/c25-21(14-7-2-1-3-8-14)20-19-17-12-27-23(28-17)22(26)18(19)16-11-10-13-6-4-5-9-15(13)24(16)20/h1-11,16-20,23H,12H2/t16-,17?,18+,19+,20+,23?/m1/s1 INCHIAUX=QDRYBDPHWJYSCP-OBGJOFEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114238 SCANS=11804 66.734169 2526.0 84.657021 2653.0 90.976646 12873.0 91.861023 2534.0 96.735313 2564.0 105.033951 3066.0 118.638268 2929.0 150.360443 2254.0 157.064529 25037.0 158.068314 18901.0 170.059738 9473.0 171.063599 4056.0 196.074707 3136.0 197.079025 10170.0 210.376816 3840.0 224.070267 11976.0 225.073563 10159.0 236.906799 2882.0 248.180588 2368.0 254.079819 10653.0 327.119568 14168.0 345.132263 2695.0 373.125549 186839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114239 PEPMASS=444.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqui nolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-3-25(4-2)23(29)17-12-22(28)26(18-8-6-5-7-16(17)18)13-21(27)24-15-9-10-19-20(11-15)31-14-30-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,27) INCHIAUX=ZFHGCDKLDQMIKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114239 SCANS=11805 56.08297 2853.0 56.109169 2608.0 66.400558 3890.0 68.791603 2741.0 82.499352 3011.0 85.036278 3242.0 100.298889 3144.0 122.013344 2944.0 200.777374 3030.0 209.35405 3434.0 313.190918 3246.0 426.142609 16929.0 444.152161 5345792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114240 PEPMASS=422.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqui nolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-3-25(4-2)23(29)17-12-22(28)26(18-8-6-5-7-16(17)18)13-21(27)24-15-9-10-19-20(11-15)31-14-30-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,27) INCHIAUX=ZFHGCDKLDQMIKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114240 SCANS=11806 56.847618 2674.0 65.579132 2680.0 72.044273 2646.0 80.638206 2978.0 86.096474 14587.0 100.075699 18074.0 118.542374 2576.0 124.661621 2718.0 137.046173 3191.0 146.633087 2416.0 157.980667 3325.0 158.059845 4039.0 184.100311 21471.0 184.115952 2434.0 186.054291 9610.0 216.089951 11504.0 229.096161 3754.0 245.127991 79020.0 257.12793 393746.0 258.128784 2544.0 272.141571 2690.0 285.122864 1325328.0 286.125732 12528.0 298.154022 10119.0 354.6203 2651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114241 PEPMASS=420.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqui nolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-3-25(4-2)23(29)17-12-22(28)26(18-8-6-5-7-16(17)18)13-21(27)24-15-9-10-19-20(11-15)31-14-30-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,27) INCHIAUX=ZFHGCDKLDQMIKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114241 SCANS=11807 65.998291 3482.0 82.413841 3302.0 92.396446 3143.0 93.369812 3170.0 95.013344 3237.0 108.045326 6585.0 118.030632 2922.0 128.050598 229064.0 131.037552 6023.0 134.024506 13667.0 135.153961 2863.0 136.040604 35411.0 142.066849 22417.0 144.045593 14957.0 146.061462 4838.0 148.201355 3310.0 156.045471 34077.0 157.053329 143600.0 158.024597 42932.0 158.061844 4406.0 172.040634 36324.0 174.055649 24600.0 176.03566 35437.0 184.040482 324019.0 185.04863 12131.0 199.089233 3637.0 201.104034 11686.0 202.051254 5746.0 208.387894 12375.0 213.140518 16077.0 214.123642 7070.0 215.119263 60329.0 225.103836 12473.0 229.134766 133401.0 231.115463 14404.0 243.113968 270998.0 257.12973 344271.0 259.078156 6880.0 259.108948 198025.0 275.141388 11637.0 283.108978 206078.0 301.121643 3134.0 356.806824 3585.0 420.156891 2084071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114242 PEPMASS=466.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqui nolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-3-25(4-2)23(29)17-12-22(28)26(18-8-6-5-7-16(17)18)13-21(27)24-15-9-10-19-20(11-15)31-14-30-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,27) INCHIAUX=ZFHGCDKLDQMIKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114242 SCANS=11808 50.601219 2162.0 68.759132 2337.0 88.522346 2311.0 109.066902 2755.0 128.051117 3282.0 157.052521 4035.0 184.040817 5257.0 229.133957 3245.0 243.114563 4097.0 257.1297 9326.0 420.157227 68225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114243 PEPMASS=488.897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4,5-dibromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c(O)ccc12 INCHI=InChI=1S/C20H10Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,23H,(H,25,26) INCHIAUX=YVPBVWICNJPHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114243 SCANS=11809 118.64901 3808.0 214.132538 3861.0 220.638229 4282.0 224.08165 86054.0 225.084076 9210.0 252.113022 20234.0 336.987366 6895.0 363.973541 8734.0 364.981384 47626.0 381.982025 69176.0 408.966858 4237.0 409.983337 4567.0 442.897095 4265.0 444.906036 30848.0 470.885925 5582.0 486.113159 7630.0 487.885406 5334.0 488.499786 114141.0 488.896057 12812771.0 489.493652 30056.0 490.89209 7772.0 491.700958 6197.0 504.108917 5556.0 546.850525 8787.0 564.863831 16955.0 566.869995 4930.0 743.584656 4868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114244 PEPMASS=486.882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4,5-dibromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c(O)ccc12 INCHI=InChI=1S/C20H10Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,23H,(H,25,26) INCHIAUX=YVPBVWICNJPHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114244 SCANS=11810 69.704964 3246.0 78.918663 335638.0 82.397652 4150.0 91.224693 2336.0 104.28788 3910.0 215.481461 3078.0 245.023529 3308.0 266.985687 3915.0 271.039642 5074.0 283.039001 3858.0 296.954254 6395.0 308.433777 3243.0 333.963684 13411.0 334.971161 12266.0 337.957672 13704.0 340.94342 5433.0 348.9505 53054.0 349.957123 10804.0 352.981415 58385.0 360.950836 24994.0 362.966187 212027.0 364.752045 3644.0 377.955017 3456.0 441.884857 148775.0 442.821198 6669.0 442.892578 249133.0 486.88266 1185254.0 861.542664 3305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114245 PEPMASS=661.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phorbol 12-myristate 13-acetate CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-RGYGYFBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114245 SCANS=11811 58.237209 2565.0 59.013329 22192.0 66.751709 3320.0 69.015793 2842.0 70.469757 2575.0 79.981438 3071.0 84.09375 3034.0 93.876404 2610.0 95.372757 3003.0 107.815643 2702.0 136.226059 3004.0 168.873001 2966.0 209.191376 3177.0 220.673203 3257.0 227.202438 22567.0 250.876648 3137.0 274.127472 3072.0 291.139313 3889.0 603.062317 3194.0 615.28418 5098.0 615.390564 86114.0 661.398743 33083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114246 PEPMASS=639.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phorbol 12-myristate 13-acetate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-RGYGYFBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114246 SCANS=11812 51.052849 3804.0 52.820469 3620.0 66.747269 4832.0 67.188782 3734.0 69.033447 23464.0 80.215813 4259.0 83.009979 4674.0 83.048897 16146.0 92.385933 4335.0 105.544083 3702.0 107.04895 4253.0 107.08522 5146.0 109.064827 4800.0 113.058029 4453.0 121.101181 5897.0 121.855667 3889.0 135.079742 7690.0 143.085892 4577.0 147.079422 7293.0 157.100616 8034.0 159.080322 18640.0 159.116074 19625.0 161.095444 8889.0 171.079803 6299.0 171.116241 8451.0 173.095779 14144.0 173.131927 5130.0 175.074677 4812.0 181.100922 7692.0 185.095245 19609.0 186.102814 17973.0 187.110519 15080.0 193.100464 5955.0 195.081085 5074.0 195.118683 11580.0 197.095093 9625.0 199.110809 41242.0 201.126175 8547.0 207.116196 5299.0 209.095673 23473.0 210.1035 8618.0 211.111145 32207.0 213.127274 8951.0 223.111389 39637.0 225.089218 6946.0 225.127396 8815.0 227.107132 6655.0 232.123184 5516.0 235.109863 17039.0 236.118759 8272.0 236.239319 4313.0 237.126907 4768.0 238.856964 4020.0 239.10643 5480.0 239.14064 4894.0 241.121521 22977.0 244.243301 4734.0 247.146118 6923.0 250.133316 9482.0 251.10788 11213.0 251.142761 25106.0 251.19632 5296.0 253.123108 7727.0 253.15712 4506.0 260.118469 9393.0 265.158661 40866.0 267.139282 31329.0 267.165833 4680.0 269.117737 5697.0 269.151764 7764.0 275.141693 17418.0 278.128601 7617.0 281.150909 4125.0 283.16803 52486.0 293.153259 97159.0 293.209991 6936.0 300.110352 30392.0 311.163239 191324.0 315.134521 50069.0 317.11026 5809.0 317.895203 4019.0 318.122162 233158.0 329.174896 82726.0 333.145325 464775.0 351.156006 2332824.0 353.173492 5629.0 369.166443 97928.0 389.19516 22338.0 392.181976 28154.0 411.177032 2320607.0 452.203857 14695.0 579.364807 281849.0 579.468567 9352.0 639.385803 5641802.0 643.581177 4440.0 657.396362 9399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114247 PEPMASS=599.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phorbol 12-myristate 13-acetate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-RGYGYFBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114247 SCANS=11813 50.2141 2717.0 69.033821 4585.0 73.959007 3380.0 74.859268 3034.0 76.056038 2626.0 80.497673 2884.0 83.049156 6270.0 91.054153 4285.0 93.070198 3440.0 107.08535 6398.0 121.065247 3250.0 135.080551 4665.0 135.149368 2958.0 136.21994 3549.0 137.497772 3178.0 145.100845 4821.0 157.101212 3573.0 163.075485 4401.0 169.10144 5272.0 173.097214 3738.0 180.580475 2937.0 181.100739 4181.0 183.11731 3342.0 185.096207 3574.0 193.100494 4079.0 195.116302 20364.0 197.096939 5660.0 197.132996 3914.0 199.111908 16382.0 209.096664 6349.0 209.131546 3622.0 211.111603 13122.0 213.126816 5302.0 223.110931 15628.0 223.147461 6731.0 225.126434 4465.0 232.123764 3821.0 235.147888 16832.0 237.126907 16544.0 237.164459 5089.0 241.121613 5855.0 247.146973 12140.0 249.126938 3045.0 250.135559 5248.0 251.106171 4752.0 251.141647 6794.0 253.159576 3708.0 255.138016 3343.0 260.118805 5909.0 263.108795 3443.0 263.141968 11376.0 265.124359 8765.0 265.158325 36454.0 275.142578 24381.0 278.127655 4401.0 281.15387 11756.0 283.168915 17779.0 293.152771 110258.0 311.163483 776404.0 329.174011 198321.0 353.174042 40039.0 371.18454 24812.0 510.335297 3558.0 521.365234 4552.0 539.376892 3738.0 599.394897 6921.0 599.532593 4835.0 599.627014 35447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114248 PEPMASS=651.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phorbol 12-myristate 13-acetate CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-RGYGYFBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114248 SCANS=11814 96.07045 2949.0 118.674377 3284.0 234.385376 3217.0 651.365479 59694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114249 PEPMASS=382.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)cc2Cl)c2ccccc12 INCHI=InChI=1S/C20H18ClN3O3/c1-12-7-8-16(15(21)9-12)23-18(25)11-24-17-6-4-3-5-13(17)14(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=RFILOXFULBNPOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114249 SCANS=11815 51.9827 2982.0 59.01334 4253.0 60.54105 2441.0 65.730598 2469.0 79.682243 2895.0 87.204552 2982.0 91.886383 3083.0 92.380676 2661.0 93.931793 2702.0 104.28698 3003.0 105.516052 2720.0 116.050873 15745.0 128.050735 33557.0 130.066467 57517.0 132.045273 10385.0 140.027527 21027.0 142.065933 4645.0 144.045425 132518.0 156.069199 23892.0 158.048416 66441.0 158.061493 64036.0 160.040482 99699.0 169.07756 21270.0 171.092926 224619.0 172.041016 4358.0 173.071991 130928.0 176.072113 38049.0 184.040878 23160.0 185.072037 125357.0 187.088364 30323.0 201.066925 120890.0 202.051239 31593.0 215.082794 53564.0 215.197556 2550.0 217.061951 87401.0 241.062073 65998.0 259.074249 2700.0 282.022858 3137.0 306.076416 2996.0 325.0755 10601.0 382.096558 1033703.0 384.063782 2658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114250 PEPMASS=406.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)cc2Cl)c2ccccc12 INCHI=InChI=1S/C20H18ClN3O3/c1-12-7-8-16(15(21)9-12)23-18(25)11-24-17-6-4-3-5-13(17)14(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=RFILOXFULBNPOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114250 SCANS=11816 62.833599 3554.0 67.017151 2842.0 73.946068 3578.0 83.105766 2719.0 90.940063 2688.0 103.930763 2778.0 118.643311 4220.0 141.903305 2783.0 146.550903 3610.0 198.118073 3019.0 200.71637 2989.0 243.074783 3287.0 310.92746 3532.0 348.063538 3529.0 388.082123 19735.0 406.092438 4023658.0 408.218384 3452.0 424.101746 5418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114251 PEPMASS=428.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)cc2Cl)c2ccccc12 INCHI=InChI=1S/C20H18ClN3O3/c1-12-7-8-16(15(21)9-12)23-18(25)11-24-17-6-4-3-5-13(17)14(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=RFILOXFULBNPOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114251 SCANS=11817 64.385429 2859.0 65.118271 2301.0 73.956032 2952.0 82.400261 3288.0 86.613503 2305.0 92.378899 2627.0 117.325577 2375.0 144.045486 12817.0 157.972 2886.0 158.047729 4682.0 158.061508 4189.0 160.040192 3623.0 171.092865 26710.0 173.071808 10365.0 185.071884 15683.0 201.066772 3632.0 206.574707 2681.0 215.08342 3582.0 217.061493 3274.0 226.827499 2756.0 241.061584 3992.0 291.883179 16465.0 359.870789 15193.0 382.096405 237961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114252 PEPMASS=384.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)cc2Cl)c2ccccc12 INCHI=InChI=1S/C20H18ClN3O3/c1-12-7-8-16(15(21)9-12)23-18(25)11-24-17-6-4-3-5-13(17)14(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=RFILOXFULBNPOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114252 SCANS=11818 51.348782 1857.0 72.422752 2212.0 82.38385 2457.0 92.366913 3244.0 112.4627 2265.0 130.064987 12802.0 146.059921 12831.0 149.387955 2941.0 157.950211 3096.0 158.05986 27482.0 187.086136 3368.0 203.081604 28738.0 215.081345 176642.0 220.610504 2731.0 243.076233 593543.0 406.684875 2395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114253 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114253 SCANS=11819 58.573299 8951.0 66.034683 73442.0 94.0298 576120.0 111.008842 16500.0 111.019974 56358.0 112.04039 18496.0 118.649208 11714.0 136.040497 235381.0 137.035553 62573.0 154.050995 11012.0 184.061768 2111375.0 210.325424 16891.0 227.067657 982456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114254 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114254 SCANS=11820 55.534889 5472.0 64.140106 4475.0 65.018257 5399.0 66.034477 28512.0 82.406754 5959.0 83.013519 8085.0 92.016922 5533.0 94.023163 9068.0 94.029877 273228.0 104.293518 7386.0 111.019981 11213.0 112.040642 18014.0 130.984146 5433.0 136.040619 102947.0 137.03569 29778.0 158.978851 7209.0 159.030243 22636.0 184.061783 921808.0 210.45842 16947.0 227.067688 394296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114255 PEPMASS=273.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114255 SCANS=11821 66.91568 2587.0 68.013611 12973.0 70.029259 9819.0 75.994614 2895.0 82.029388 4132.0 87.60257 3076.0 92.384583 3141.0 94.029427 12123.0 95.024849 9760.0 96.008408 3206.0 96.045013 5801.0 98.024529 50374.0 101.023819 3667.0 104.287033 2475.0 108.008911 58891.0 110.024597 53139.0 111.019157 5068.0 112.040527 27016.0 124.003326 4625.0 124.04023 2714.0 125.011589 65078.0 125.035294 4204.0 126.006866 88164.0 136.040863 5742.0 137.035477 5993.0 139.051605 4131.0 140.035126 231265.0 141.030304 338490.0 150.017838 2762.0 151.014755 9127.0 162.609985 2708.0 168.015945 4715.0 168.030121 15618.0 183.040878 710957.0 184.061432 35338.0 198.040375 5666.0 220.645401 2740.0 227.067307 241489.0 228.892349 3458.0 229.000137 3282.0 230.066818 12385.0 273.072937 957493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114256 PEPMASS=251.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114256 SCANS=11822 57.175259 3652.0 59.762241 3939.0 62.368931 3602.0 62.685429 3021.0 64.29258 3737.0 98.984627 15646.0 104.259453 4474.0 108.297142 3204.0 108.34436 3488.0 116.469887 3906.0 135.016602 860829.0 139.036667 107793.0 153.027328 4090.0 250.990341 18487.0 251.063705 751922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114257 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114257 SCANS=11823 66.034737 4243.0 67.315041 2112.0 88.864693 1956.0 92.382133 3117.0 94.029762 49723.0 104.290939 2402.0 111.020569 2371.0 112.04081 2672.0 130.983643 9276.0 136.040649 22870.0 137.03595 2865.0 139.000015 2468.0 158.9785 23750.0 180.912277 13890.0 181.541534 2175.0 184.061737 185195.0 227.068726 102117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114258 PEPMASS=263.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114258 SCANS=11824 51.881741 2174.0 64.895447 2111.0 66.474899 1944.0 71.663132 2220.0 82.399033 2226.0 90.630058 1920.0 90.867439 2030.0 92.376183 2977.0 101.953957 1915.0 109.411552 1998.0 110.484497 1867.0 111.02021 44410.0 128.996368 2069.0 141.61853 2096.0 143.407654 2346.0 150.825699 2027.0 172.940552 3043.0 197.763031 2348.0 208.939819 9470.0 221.07724 2389.0 227.067108 2266.0 263.04361 24543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114259 PEPMASS=251.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114259 SCANS=11825 57.768349 1998.0 59.049461 2025.0 61.010681 3256.0 62.261421 2080.0 65.241417 2005.0 79.020889 2152.0 98.984138 19427.0 120.904266 2354.0 130.574783 1980.0 135.016418 219826.0 139.036331 21670.0 172.911758 3319.0 190.922989 4205.0 245.787506 2179.0 251.063446 201651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114260 PEPMASS=151.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)-Myrtenal CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CC=C(C=O)C1C2 INCHI=InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1 INCHIAUX=KMRMUZKLFIEVAO-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114260 SCANS=11826 50.45813 2343.0 53.039162 5988.0 55.018341 12588.0 55.054699 35520.0 56.965462 3207.0 57.03413 21057.0 57.070381 86216.0 59.049641 215589.0 65.039093 11626.0 67.054657 301114.0 68.952606 5932.0 68.982651 3423.0 69.033913 27152.0 69.07029 132582.0 69.430511 3294.0 71.049667 4749.0 73.433723 2591.0 77.769447 3429.0 79.05455 91981.0 79.161346 2521.0 81.033737 12759.0 81.07019 1542170.0 82.01416 13344.0 83.049362 71839.0 83.085693 5231.0 86.992973 4759.0 91.054367 137536.0 93.070007 332976.0 95.04924 84446.0 95.08564 298168.0 97.064888 5213.0 100.024483 29803.0 101.901787 2753.0 105.003227 5238.0 105.069923 365022.0 107.049141 3847.0 107.085533 216187.0 107.476173 12699.0 108.0326 2978.0 109.064827 388932.0 109.101219 190397.0 110.008743 13125.0 116.481499 5620.0 117.038353 4082.0 118.03447 5339.0 118.428268 3335.0 119.061203 4349.0 121.101303 40890.0 123.04364 3489.0 123.080589 83820.0 123.116837 751443.0 127.075562 14382.0 128.019241 80159.0 128.049652 3386.0 128.067352 14212.0 131.085709 21515.0 133.06488 71474.0 133.101196 264906.0 146.029968 10657.0 146.179398 2846.0 151.039413 18559.0 151.075409 197041.0 151.111832 1698478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114261 PEPMASS=117.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=succinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(=O)O INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114261 SCANS=11827 56.877769 10226.0 60.54755 10636.0 70.004494 11851.0 73.029167 3676882.0 82.412262 14214.0 99.008591 330506.0 99.925652 264767.0 104.304451 16143.0 116.928337 1390016.0 117.01915 690244.0 125.493668 12167.0 127.226707 10782.0 134.955963 10853.0 136.233612 12876.0 152.787842 11200.0 158.000595 13448.0 188.876785 14810.0 229.07843 11190.0 254.111908 12038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114262 PEPMASS=198.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guaiazulene CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(C)C)cc2c(C)ccc1-2 INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114262 SCANS=11828 73.938011 3344.0 104.265038 4097.0 142.077118 2408.0 143.085648 3152.0 153.070374 5616.0 155.085587 96953.0 168.093094 36415.0 183.116943 1995973.0 197.131958 35131.0 198.140396 3294427.0 210.47142 4112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114263 PEPMASS=434.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C24H25N3O5/c1-31-17-11-16(12-18(13-17)32-2)25-22(28)15-27-21-8-4-3-7-19(21)20(14-23(27)29)24(30)26-9-5-6-10-26/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3,(H,25,28) INCHIAUX=FBRNSVONRJRESR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114263 SCANS=11829 52.816448 2500.0 53.024719 2574.0 53.31514 2616.0 66.751007 2429.0 67.203484 2419.0 68.936287 2492.0 73.960938 2810.0 82.406273 3254.0 92.384743 3427.0 100.018272 2651.0 128.05069 122887.0 136.223297 2985.0 137.048096 11314.0 142.066467 9818.0 144.044983 3623.0 152.071976 31997.0 156.045807 11028.0 157.053513 72035.0 158.024948 12806.0 169.076996 2744.0 172.040604 15972.0 174.056427 5416.0 174.955719 4943.0 183.094299 4994.0 184.04039 109487.0 185.048355 6054.0 211.123489 18469.0 213.102371 19097.0 223.087738 5024.0 225.102798 4663.0 227.119034 55027.0 229.097778 3398.0 241.098465 90359.0 255.11412 81102.0 255.142151 4837.0 257.093506 43777.0 273.125153 4779.0 281.092865 66367.0 281.125793 3590.0 297.899597 10040.0 365.888397 5852.0 434.17215 634342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114264 PEPMASS=458.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C24H25N3O5/c1-31-17-11-16(12-18(13-17)32-2)25-22(28)15-27-21-8-4-3-7-19(21)20(14-23(27)29)24(30)26-9-5-6-10-26/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3,(H,25,28) INCHIAUX=FBRNSVONRJRESR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114264 SCANS=11830 50.633591 2677.0 66.611237 2896.0 71.563538 2865.0 82.396606 3877.0 89.741249 3079.0 92.372589 3244.0 136.206146 4244.0 182.736893 2681.0 185.394073 3631.0 210.411682 4006.0 217.5784 3013.0 232.499588 3183.0 238.363815 2853.0 305.090149 10725.0 308.669128 2908.0 440.157349 29479.0 458.168427 3972213.0 476.174805 5321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114265 PEPMASS=436.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C24H25N3O5/c1-31-17-11-16(12-18(13-17)32-2)25-22(28)15-27-21-8-4-3-7-19(21)20(14-23(27)29)24(30)26-9-5-6-10-26/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3,(H,25,28) INCHIAUX=FBRNSVONRJRESR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114265 SCANS=11831 63.703171 2508.0 70.065483 19618.0 80.2967 2457.0 82.065338 16914.0 82.515663 2572.0 84.081001 13727.0 91.152542 2587.0 92.373421 3730.0 98.06002 10605.0 100.840477 2744.0 133.964813 2746.0 146.059586 4140.0 154.086365 10996.0 157.965851 3753.0 158.06015 13202.0 159.383514 3017.0 160.075424 13586.0 166.086136 23320.0 166.568787 2643.0 186.055038 52431.0 188.070312 12191.0 206.117722 3094.0 218.117783 13835.0 227.117615 16674.0 243.112839 38110.0 255.11264 330517.0 283.107605 1002368.0 296.13736 9300.0 315.006805 2586.0 436.187714 98822.0 455.452667 2816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114266 PEPMASS=480.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C24H25N3O5/c1-31-17-11-16(12-18(13-17)32-2)25-22(28)15-27-21-8-4-3-7-19(21)20(14-23(27)29)24(30)26-9-5-6-10-26/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3,(H,25,28) INCHIAUX=FBRNSVONRJRESR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114266 SCANS=11832 52.75882 2410.0 59.82785 2511.0 68.983139 2758.0 92.389236 4454.0 104.301064 2903.0 106.320129 2416.0 124.923027 2436.0 128.050888 16405.0 136.22702 3246.0 157.054108 10863.0 184.040833 10732.0 199.455429 2860.0 211.125336 5169.0 227.120224 5526.0 241.098511 5771.0 255.115067 16384.0 281.094818 13504.0 333.298645 2402.0 434.171844 208169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114267 PEPMASS=451.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[4-chloro-5-methyl-2-(methylethyl)phenoxy]methyl}-4-methoxyphenyl)- 1-(2-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2O)cc1COc1cc(C)c(Cl)cc1C(C)C INCHI=InChI=1S/C27H27ClO4/c1-17(2)22-15-23(28)18(3)13-27(22)32-16-20-14-19(10-12-26(20)31-4)9-11-25(30)21-7-5-6-8-24(21)29/h5-15,17,29H,16H2,1-4H3/b11-9+ INCHIAUX=AXTDJIUHCKYHJA-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114267 SCANS=11833 55.018318 29530.0 70.15715 3403.0 90.977119 5325.0 104.293983 3984.0 107.049118 98335.0 117.069817 3435.0 118.33564 2830.0 118.780907 2938.0 119.049744 5409.0 121.028473 183054.0 121.064659 3557.0 131.048996 6529.0 145.065079 27660.0 147.043594 24563.0 147.080338 28005.0 155.025955 4036.0 157.041901 6368.0 161.059891 6370.0 165.069717 3695.0 169.041809 3965.0 173.059753 34015.0 178.077896 3967.0 179.085327 25275.0 181.064514 5521.0 181.1008 3585.0 183.080475 17268.0 189.069794 13176.0 190.077438 5918.0 191.086121 7321.0 193.100327 13193.0 194.072525 7126.0 195.080063 13139.0 197.073593 43496.0 197.094025 4011.0 199.074692 3105.0 200.210342 2980.0 206.07254 12529.0 207.08078 72637.0 208.088455 3987.0 209.095764 16564.0 211.075592 26509.0 211.111923 13125.0 212.081573 24788.0 213.091293 19224.0 218.072617 15287.0 219.080551 58089.0 221.095245 34668.0 223.07515 7382.0 224.083115 16995.0 225.091034 55726.0 234.066925 51100.0 235.075211 90931.0 235.102051 4493.0 235.113007 3939.0 236.083466 11095.0 237.090683 101188.0 239.106522 125488.0 249.09082 377033.0 250.09903 3394.0 252.07782 17126.0 255.101593 53815.0 265.122192 65113.0 266.126251 4185.0 267.101318 2342260.0 268.108612 3238.0 285.111481 4498.0 446.194946 3010.0 451.165985 254510.0 451.304535 15487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114268 PEPMASS=449.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[4-chloro-5-methyl-2-(methylethyl)phenoxy]methyl}-4-methoxyphenyl)- 1-(2-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2O)cc1COc1cc(C)c(Cl)cc1C(C)C INCHI=InChI=1S/C27H27ClO4/c1-17(2)22-15-23(28)18(3)13-27(22)32-16-20-14-19(10-12-26(20)31-4)9-11-25(30)21-7-5-6-8-24(21)29/h5-15,17,29H,16H2,1-4H3/b11-9+ INCHIAUX=AXTDJIUHCKYHJA-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114268 SCANS=11834 54.43177 2561.0 69.054283 2802.0 70.357979 2895.0 72.066193 2755.0 72.961258 2519.0 104.309723 3270.0 108.02169 4280.0 135.901108 2618.0 148.052979 16325.0 152.778168 2799.0 172.95256 2678.0 183.058334 301198.0 200.556366 3302.0 200.575729 3256.0 205.065994 4479.0 207.082031 32406.0 209.097595 4168.0 237.092163 245424.0 250.064484 5571.0 251.072067 18168.0 265.087189 282218.0 266.095154 24471.0 298.085266 30944.0 382.972229 3671.0 399.115875 98401.0 413.172607 3757.0 417.126801 199749.0 428.977295 14538.0 448.979034 55976.0 449.152832 1500803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114269 PEPMASS=164.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114269 SCANS=11835 55.935108 61367.0 82.387833 11970.0 92.359673 14812.0 95.717934 11104.0 96.056099 75163.0 105.935097 18610.0 110.035233 19422.0 112.051224 15700.0 116.951874 73609.0 117.959732 50432.0 118.967796 57732.0 119.035538 113317.0 119.975281 12130.0 121.051193 286208.0 122.034698 12387.0 122.060127 51029.0 134.962097 15435.0 136.061981 14315.0 137.045898 264249.0 140.683777 10324.0 146.059891 17383.0 147.030136 108662.0 150.957657 11088.0 157.946457 10563.0 159.748138 10473.0 163.940689 18087.0 164.056793 10014021.0 165.040771 1369613.0 181.687759 9839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114270 PEPMASS=162.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114270 SCANS=11836 73.940781 3589.0 76.711441 3102.0 87.925278 3280.0 92.025337 14666.0 92.361893 3041.0 94.041092 4886.0 95.839478 2642.0 103.920464 6715.0 109.450157 3062.0 119.0364 893529.0 120.020477 73888.0 125.87365 11583.0 135.031052 4786.0 144.031281 27510.0 157.863068 38569.0 160.84169 26121.0 161.843109 5005.0 161.893921 26448.0 162.042236 2246999.0 162.839096 80098.0 162.893219 14247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114271 PEPMASS=624.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[3-((1E)-3-{3-[(4-bromophenyl)carbonylamino]phenyl}-3-oxoprop-1-enyl)phenyl] (4-bromophenyl)carboxamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1cccc(NC(=O)c2ccc(Br)cc2)c1 INCHI=InChI=1S/C29H20Br2N2O3/c30-23-12-8-20(9-13-23)28(35)32-25-5-1-3-19(17-25)7-16-27(34)22-4-2-6-26(18-22)33-29(36)21-10-14-24(31)15-11-21/h1-18H,(H,32,35)(H,33,36)/b16-7+ INCHIAUX=IGZRHKBMHOWIHZ-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114271 SCANS=11837 87.17868 3957.0 98.116043 4163.0 104.879066 3953.0 118.279411 4353.0 133.964523 4171.0 140.532578 4204.0 155.927856 3732.0 182.943237 3608.0 184.941833 28060.0 185.944138 5983.0 191.240128 4171.0 212.163956 6578.0 226.950439 5125.0 330.977203 7890.0 331.478546 6567.0 405.041992 4694.0 406.044525 9710.0 488.875549 8209.0 607.993408 28583.0 624.972168 13834958.0 1083.929321 4668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114272 PEPMASS=646.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-((1E)-3-{3-[(4-bromophenyl)carbonylamino]phenyl}-3-oxoprop-1-enyl)phenyl] (4-bromophenyl)carboxamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1cccc(NC(=O)c2ccc(Br)cc2)c1 INCHI=InChI=1S/C29H20Br2N2O3/c30-23-12-8-20(9-13-23)28(35)32-25-5-1-3-19(17-25)7-16-27(34)22-4-2-6-26(18-22)33-29(36)21-10-14-24(31)15-11-21/h1-18H,(H,32,35)(H,33,36)/b16-7+ INCHIAUX=IGZRHKBMHOWIHZ-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114272 SCANS=11838 102.950172 3884.0 102.956833 65775.0 104.306793 4236.0 112.985489 34483.0 116.413208 3151.0 134.778381 2946.0 145.594238 3070.0 170.943466 6621.0 180.972748 4028.0 198.426926 3376.0 238.931763 37554.0 248.96051 6734.0 289.062164 8127.0 303.219391 7505.0 303.26059 6017.0 306.918915 49578.0 316.949219 3973.0 364.544556 4350.0 374.820587 3577.0 374.907715 49540.0 402.013977 31519.0 417.02359 8222.0 442.897308 25238.0 445.019806 201817.0 510.879822 49615.0 521.046082 4697.0 578.869751 12397.0 600.977844 3034166.0 646.980835 27696.0 706.823242 3222.0 919.893311 3394.0 991.799744 3934.0 1280.09436 3594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114273 PEPMASS=600.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-((1E)-3-{3-[(4-bromophenyl)carbonylamino]phenyl}-3-oxoprop-1-enyl)phenyl] (4-bromophenyl)carboxamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1cccc(NC(=O)c2ccc(Br)cc2)c1 INCHI=InChI=1S/C29H20Br2N2O3/c30-23-12-8-20(9-13-23)28(35)32-25-5-1-3-19(17-25)7-16-27(34)22-4-2-6-26(18-22)33-29(36)21-10-14-24(31)15-11-21/h1-18H,(H,32,35)(H,33,36)/b16-7+ INCHIAUX=IGZRHKBMHOWIHZ-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114273 SCANS=11839 90.933479 17787.0 92.050499 9563.0 96.92926 9373.0 101.258904 4299.0 107.103706 3812.0 112.985611 3930.0 118.030113 4692.0 192.929306 9385.0 197.9552 6038.0 198.939941 49125.0 218.059601 5797.0 233.072235 8195.0 235.087982 6302.0 246.057419 4703.0 261.066864 52049.0 288.053558 5589.0 289.061768 70580.0 297.986542 8262.0 325.981781 61458.0 327.997803 9084.0 328.90329 19103.0 365.092987 17633.0 374.01889 9004.0 396.893433 17595.0 401.03009 23571.0 402.013519 199502.0 417.024811 69433.0 427.008026 9785.0 445.019714 1012140.0 453.945953 18181.0 464.874786 9167.0 481.939758 18730.0 521.05188 18476.0 557.975342 21838.0 572.981934 16845.0 582.971069 7783.0 590.173401 4404.0 598.955505 5028.0 600.977905 12478290.0 907.731995 3701.0 1018.751099 5068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114274 PEPMASS=602.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[3-((1E)-3-{3-[(4-bromophenyl)carbonylamino]phenyl}-3-oxoprop-1-enyl)phenyl] (4-bromophenyl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1cccc(NC(=O)c2ccc(Br)cc2)c1 INCHI=InChI=1S/C29H20Br2N2O3/c30-23-12-8-20(9-13-23)28(35)32-25-5-1-3-19(17-25)7-16-27(34)22-4-2-6-26(18-22)33-29(36)21-10-14-24(31)15-11-21/h1-18H,(H,32,35)(H,33,36)/b16-7+ INCHIAUX=IGZRHKBMHOWIHZ-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114274 SCANS=11840 106.912407 3626.0 120.044411 8034.0 130.948944 21320.0 136.2146 4783.0 141.103333 3392.0 182.943848 2233262.0 194.095795 4985.0 194.936111 5205.0 200.954468 3375.0 204.080688 19208.0 220.100555 4358.0 222.091705 14535.0 262.921936 7570.0 275.758148 3892.0 301.979462 26191.0 309.985382 5771.0 330.912476 4289.0 385.033173 5886.0 398.897034 7952.0 402.034058 4468.0 403.043427 2029296.0 404.030304 7003.0 466.887421 8104.0 490.052765 3769.0 566.967285 8455.0 584.980225 343672.0 602.990479 1363829.0 678.346069 3886.0 840.686279 3676.0 851.013184 3907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114275 PEPMASS=378.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-Iodo-5'-deoxyadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1OC(CI)C(O)C1O INCHI=InChI=1S/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 INCHIAUX=FUWWLIOFNXNKQR-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114275 SCANS=11841 68.927834 2856.0 82.390083 3522.0 86.668587 2912.0 89.162857 3021.0 97.916222 3488.0 104.274048 3565.0 119.035294 3819.0 136.061768 4537696.0 154.935287 4815.0 191.640991 2732.0 211.595978 3888.0 218.188187 3247.0 289.933136 3487.0 378.005127 1554788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114276 PEPMASS=421.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-Iodo-5'-deoxyadenosine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1OC(CI)C(O)C1O INCHI=InChI=1S/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 INCHIAUX=FUWWLIOFNXNKQR-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114276 SCANS=11842 53.394699 2443.0 68.78466 2369.0 70.014107 2205.0 80.666512 2350.0 86.512756 2302.0 86.628792 2745.0 87.838463 2463.0 92.372879 2638.0 103.024101 2261.0 104.281898 3319.0 118.651619 2812.0 126.905098 552608.0 163.912857 2370.0 270.233154 2981.0 371.832336 2907.0 421.813843 5701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114277 PEPMASS=378.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 1-(2-furylmethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)OC(C)(C)C)c2cc(O)c3ccccc3c2n1Cc1ccco1 INCHI=InChI=1S/C23H23NO4/c1-14-20(22(26)28-23(2,3)4)18-12-19(25)16-9-5-6-10-17(16)21(18)24(14)13-15-8-7-11-27-15/h5-12,25H,13H2,1-4H3 INCHIAUX=ZWLHYFIRVQUQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114277 SCANS=11843 53.03904 38898.0 57.070381 343181.0 81.033813 2370789.0 82.037102 94431.0 91.766899 3098.0 92.389671 3127.0 116.480904 2648.0 137.095917 3742.0 176.820862 3063.0 196.075455 19868.0 197.083527 109214.0 197.103912 3966.0 210.091675 36783.0 226.085983 3853.0 236.071518 20741.0 239.059891 2804.0 240.065613 25194.0 241.071609 26985.0 241.971161 2946.0 254.080933 224519.0 272.777863 3217.0 277.110382 4867.0 278.117279 964340.0 284.000702 5906.0 297.133789 4222.0 304.09375 14011.0 321.098297 87180.0 322.104706 721909.0 337.019775 5902.0 342.335785 3065.0 355.033875 4874.0 378.11615 26395.0 378.166229 431199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114278 PEPMASS=377.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 1-(2-furylmethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)OC(C)(C)C)c2cc(O)c3ccccc3c2n1Cc1ccco1 INCHI=InChI=1S/C23H23NO4/c1-14-20(22(26)28-23(2,3)4)18-12-19(25)16-9-5-6-10-17(16)21(18)24(14)13-15-8-7-11-27-15/h5-12,25H,13H2,1-4H3 INCHIAUX=ZWLHYFIRVQUQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114278 SCANS=11844 53.039101 27096.0 57.070499 5579.0 60.537529 2845.0 81.033768 2035969.0 82.037003 71248.0 82.041702 7709.0 87.801514 2807.0 92.376289 3460.0 143.459839 3254.0 239.057251 19007.0 240.06514 100136.0 248.106491 4326.0 276.101929 13526.0 277.108643 39678.0 292.096497 4468.0 302.077698 3625.0 320.091278 86351.0 321.098999 2311901.0 331.076904 6147.0 354.033752 12661.0 377.078156 98732.0 377.110901 103019.0 377.161011 1447795.0 611.43042 3421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114279 PEPMASS=376.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=tert-butyl 1-(2-furylmethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)OC(C)(C)C)c2cc(O)c3ccccc3c2n1Cc1ccco1 INCHI=InChI=1S/C23H23NO4/c1-14-20(22(26)28-23(2,3)4)18-12-19(25)16-9-5-6-10-17(16)21(18)24(14)13-15-8-7-11-27-15/h5-12,25H,13H2,1-4H3 INCHIAUX=ZWLHYFIRVQUQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114279 SCANS=11845 51.66288 2094.0 52.798908 2265.0 66.476097 2309.0 73.613663 2218.0 74.311394 2472.0 80.142899 2251.0 104.291901 2421.0 109.866226 2420.0 111.233887 2470.0 118.67144 2452.0 144.529602 2336.0 155.537048 2561.0 194.060318 3520.0 195.068954 9138.0 199.727142 2188.0 239.058945 28786.0 258.576569 2296.0 295.08429 5197.0 295.121185 151616.0 355.983978 3131.0 375.982147 3912.0 376.155884 33099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114280 PEPMASS=195.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,9-Dimethyluric acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc2c(nc(O)n2C)c1=O INCHI=InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) INCHIAUX=UARKDOLETOEBCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114280 SCANS=11846 61.331371 2739.0 70.787277 2453.0 73.951576 3669.0 77.587143 2386.0 81.009377 3365.0 92.929237 5484.0 97.11377 3006.0 104.279648 3194.0 106.709068 3096.0 135.030853 2971.0 136.038956 50057.0 137.023178 564561.0 138.030945 137144.0 151.062485 61212.0 152.046677 90130.0 157.969772 3143.0 164.118179 3440.0 180.029114 4884.0 194.344467 3793.0 195.05249 6932575.0 212.973846 2802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114281 PEPMASS=197.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,9-Dimethyluric acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc2c(nc(O)n2C)c1=O INCHI=InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) INCHIAUX=UARKDOLETOEBCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114281 SCANS=11847 55.934731 6077.0 56.942551 14365.0 61.011089 76754.0 70.957863 3736.0 71.929581 21651.0 72.93734 38438.0 73.928139 2365.0 73.937759 2772.0 74.953117 4749.0 77.005783 9914.0 79.021523 22905.0 80.915871 2584.0 84.055672 2994.0 88.968719 4113.0 89.940033 87831.0 90.947769 100737.0 91.947983 3978.0 100.967957 2473.0 102.947479 3963.0 105.91687 10034.0 107.950432 45518.0 108.958183 18175.0 112.050377 13788.0 118.614487 3206.0 118.925484 17378.0 118.942467 35710.0 119.925293 3771.0 124.93502 3524.0 125.96096 59048.0 128.045776 2507.0 134.955917 84398.0 136.934555 5169.0 136.953125 35401.0 140.045349 193729.0 147.505173 2564.0 150.950974 138817.0 151.922302 9453.0 152.966599 66374.0 154.061234 3216.0 157.010834 5969.0 166.024399 4625.0 166.944794 4229.0 167.95372 4186.0 168.961304 38970.0 169.07193 187351.0 169.932785 23415.0 174.984329 4749.0 178.945877 155646.0 184.957214 5194.0 185.964188 12063.0 186.936081 2985.0 187.944336 3659.0 196.956589 175401.0 197.066849 2644053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114282 PEPMASS=261.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Fluorouridine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(F)cn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1 INCHIAUX=FHIDNBAQOFJWCA-UAKXSSHOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114282 SCANS=11848 62.004269 17172.0 62.77903 2337.0 64.018921 16081.0 65.998047 23626.0 66.74826 2813.0 70.029541 41638.0 73.009148 4281.0 73.959198 3544.0 74.872749 2846.0 80.013901 24968.0 80.998062 6233.0 82.029739 11774.0 82.405434 3964.0 84.025337 220245.0 90.933487 13473.0 92.38575 2876.0 94.029984 5096.0 95.025017 47920.0 100.020317 11725.0 101.004494 41402.0 104.294579 3857.0 108.009163 398450.0 108.045731 9583.0 108.427361 2809.0 109.040489 3696.0 110.024811 37283.0 111.020554 3202.0 112.968262 2894.0 113.015846 4055.0 122.046654 2517.0 123.020287 10906.0 124.003433 2961.0 124.040642 4071.0 125.035263 3256.0 126.019737 41097.0 126.036057 10457.0 127.031319 5100.0 128.015396 385075.0 129.010651 777289.0 136.039841 3013.0 137.035736 18160.0 138.019455 11952.0 138.923248 2720.0 143.026413 4150.0 149.035477 3946.0 150.019058 3644.0 151.015121 31788.0 158.026031 3232.0 168.030212 3730.0 169.041687 3062.0 171.021286 1092617.0 181.025406 10618.0 183.020767 4270.0 192.927124 2863.0 204.25209 2730.0 214.926971 26441.0 215.567581 2764.0 218.047348 89721.0 235.090744 2885.0 243.042191 4405.0 260.933228 21398.0 261.053192 2170537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114283 PEPMASS=327.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aspergillin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3 INCHI=InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 INCHIAUX=FIVPIPIDMRVLAY-RBJBARPLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114283 SCANS=11849 56.04998 47047.0 60.06176 2377.0 64.247749 3018.0 67.279869 2500.0 72.643112 2819.0 73.939842 2704.0 79.201637 2480.0 98.984108 55885.0 105.010513 2322.0 107.048851 5871.0 111.055267 159894.0 119.048767 9616.0 127.049408 5514.0 132.080109 3421.0 134.060318 4691.0 135.202591 3238.0 142.064392 3694.0 160.075394 16034.0 162.732834 2736.0 164.769699 2252.0 169.061203 4463.0 174.090897 3267.0 174.991928 20708.0 189.101868 4157.0 199.086426 11105.0 200.069901 9893.0 201.102097 4160.0 217.096878 54386.0 227.081238 277091.0 244.083542 5926.0 245.091675 552094.0 250.999832 5966.0 263.102234 860873.0 264.716309 2933.0 294.061523 3101.0 327.045807 19076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114284 PEPMASS=325.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Aspergillin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3 INCHI=InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 INCHIAUX=FIVPIPIDMRVLAY-RBJBARPLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114284 SCANS=11850 52.370041 2199.0 80.127747 2167.0 82.391747 2425.0 82.396927 2643.0 92.374527 2998.0 113.268417 2336.0 173.071533 2693.0 199.051819 3114.0 213.06662 3425.0 215.081696 2800.0 217.061508 27123.0 229.493027 2594.0 233.360794 2472.0 241.061234 5090.0 243.077942 18664.0 256.911438 24337.0 260.079803 14352.0 261.088013 60444.0 325.068817 3504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114285 PEPMASS=212.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=STK857491 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCc1nnc(O)nc1O INCHI=InChI=1S/C8H11N3O4/c1-2-15-6(12)4-3-5-7(13)9-8(14)11-10-5/h2-4H2,1H3,(H2,9,11,13,14) INCHIAUX=ZOQNOENAESEUEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114285 SCANS=11851 69.225487 2202.0 80.025772 2366.0 87.045013 23729.0 95.01342 3590.0 97.040649 4558.0 113.023941 2830.0 123.019943 576790.0 138.031372 7832.0 141.055603 23891.0 166.025742 351123.0 167.673004 2517.0 167.918427 2696.0 187.7686 2192.0 192.718338 2374.0 212.067703 582019.0 233.941452 2484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114286 PEPMASS=214.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=STK857491 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCc1nnc(O)nc1O INCHI=InChI=1S/C8H11N3O4/c1-2-15-6(12)4-3-5-7(13)9-8(14)11-10-5/h2-4H2,1H3,(H2,9,11,13,14) INCHIAUX=ZOQNOENAESEUEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114286 SCANS=11852 58.518681 3019.0 66.747292 2504.0 69.045097 22108.0 92.385384 3588.0 97.039497 4801.0 131.929703 31686.0 140.04541 1204857.0 141.000595 12097.0 149.940231 66465.0 149.952621 4477.0 158.026505 11273.0 168.040298 2230055.0 172.956161 15093.0 192.15477 2698.0 214.013031 15510.0 214.082077 17379.0 214.161636 3008.0 214.253448 3524.0 232.023376 17378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114287 PEPMASS=147.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Mevalonate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CCO)CC(=O)O INCHI=InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=KJTLQQUUPVSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114287 SCANS=11853 57.03413 112210.0 59.01339 1249182.0 70.659492 8847.0 73.944572 9810.0 97.152237 9021.0 104.274773 12622.0 118.639687 11252.0 118.96627 20775.0 147.066391 145069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114288 PEPMASS=171.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Mevalonate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CCO)CC(=O)O INCHI=InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=KJTLQQUUPVSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114288 SCANS=11854 50.48597 7329.0 55.023739 8033.0 62.535431 8421.0 72.045021 70971.0 83.085762 13967.0 89.071602 127813.0 92.356049 9400.0 109.062637 44741.0 114.57756 7593.0 153.05188 16876.0 171.062836 801613.0 171.14946 164737.0 175.835297 7851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114289 PEPMASS=133.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-methylbenzaldehyde CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1C INCHI=InChI=1S/C9H10O2/c1-7-5-8(6-10)3-4-9(7)11-2/h3-6H,1-2H3 INCHIAUX=MYLBIQHZWFWSMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114289 SCANS=11855 53.039108 15489.0 55.01825 19055.0 63.629108 2062.0 65.038841 8700.0 72.144707 1886.0 72.15596 1869.0 79.054466 105112.0 82.180183 1765.0 91.053802 3295.0 92.383759 2150.0 93.033669 2502.0 95.049316 2986.0 103.054176 65129.0 105.069862 523228.0 111.044197 15766.0 112.64846 1948.0 115.053963 3654.0 119.941467 1863.0 132.052505 4645.0 133.064804 152403.0 133.083496 3963.0 136.221298 3029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114290 PEPMASS=150.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-methylbenzaldehyde CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1C INCHI=InChI=1S/C9H10O2/c1-7-5-8(6-10)3-4-9(7)11-2/h3-6H,1-2H3 INCHIAUX=MYLBIQHZWFWSMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114290 SCANS=11856 56.96529 3374.0 57.19038 2028.0 58.507542 1824.0 60.965382 1713.0 78.046608 2363.0 79.054497 3030.0 92.057777 8841.0 94.073402 3021.0 104.062027 97483.0 107.049187 4293.0 107.510567 2443.0 115.022476 3969.0 116.057877 2939.0 118.073181 13165.0 121.064796 11029.0 122.019318 10913.0 122.035858 9378.0 122.067932 36281.0 131.049042 54175.0 132.05687 67025.0 133.064438 50996.0 133.07402 2865.0 135.044022 40260.0 147.043747 4144.0 149.059967 26413.0 150.013977 9270.0 150.027161 7424.0 150.067383 170252.0 150.099548 41313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114291 PEPMASS=480.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(6-ethyl-2-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl )hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C30H29N3O3/c1-3-21-12-8-9-20(2)29(21)31-27(34)19-33-26-14-7-6-13-24(26)25(17-28(33)35)30(36)32-16-15-22-10-4-5-11-23(22)18-32/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=USBNGWDZCBSOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114291 SCANS=11857 50.63958 3294.0 57.070179 3536.0 62.686218 2629.0 64.574982 2691.0 66.265648 3111.0 92.392647 3516.0 104.298111 3985.0 111.924797 3284.0 117.069633 3653.0 130.065292 40174.0 132.080841 325615.0 139.535965 3169.0 146.085876 3700.0 146.096512 59814.0 157.051132 3703.0 157.994766 3513.0 158.06012 161680.0 160.075714 43177.0 186.055099 200344.0 204.064346 3344.0 271.122803 3781.0 273.138672 20113.0 289.133636 47041.0 305.128326 170559.0 305.168671 6192.0 317.128265 675201.0 345.123291 2698492.0 358.155548 20618.0 409.212128 5520.0 474.392181 3571.0 479.686737 4048.0 480.231598 128418.0 480.685974 57169.0 494.741058 3187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114292 PEPMASS=478.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(6-ethyl-2-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl )hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C30H29N3O3/c1-3-21-12-8-9-20(2)29(21)31-27(34)19-33-26-14-7-6-13-24(26)25(17-28(33)35)30(36)32-16-15-22-10-4-5-11-23(22)18-32/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=USBNGWDZCBSOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114292 SCANS=11858 63.313568 2685.0 68.520973 2831.0 73.971237 3162.0 104.313492 3053.0 116.050377 5899.0 119.297829 2579.0 128.050812 55827.0 130.066437 34479.0 132.0466 3248.0 142.066376 44489.0 144.045456 11692.0 157.053299 11808.0 158.024994 14996.0 158.061584 60521.0 168.046478 6855.0 172.040558 10754.0 176.03627 4541.0 184.040939 51480.0 186.056519 362756.0 225.0896 2885.0 236.684891 3006.0 271.124207 5074.0 273.140472 3599.0 275.118896 31029.0 287.118347 5120.0 289.134521 6507.0 291.115417 4060.0 299.119629 10224.0 303.114594 56200.0 315.115234 11404.0 317.130035 208278.0 319.109619 57245.0 343.10849 12297.0 373.437714 2769.0 373.48761 3199.0 478.214722 1405451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114293 PEPMASS=502.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(6-ethyl-2-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl )hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C30H29N3O3/c1-3-21-12-8-9-20(2)29(21)31-27(34)19-33-26-14-7-6-13-24(26)25(17-28(33)35)30(36)32-16-15-22-10-4-5-11-23(22)18-32/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=USBNGWDZCBSOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114293 SCANS=11859 51.450771 2875.0 58.14365 2625.0 60.547138 3578.0 73.962997 3033.0 92.39399 2707.0 94.03833 2730.0 99.782532 2888.0 136.228973 3524.0 176.596329 3152.0 315.131714 5473.0 334.914551 3084.0 371.136414 83409.0 373.139008 14318.0 481.685547 4239.0 502.210022 3567952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114294 PEPMASS=524.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(6-ethyl-2-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl )hydroquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C30H29N3O3/c1-3-21-12-8-9-20(2)29(21)31-27(34)19-33-26-14-7-6-13-24(26)25(17-28(33)35)30(36)32-16-15-22-10-4-5-11-23(22)18-32/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=USBNGWDZCBSOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114294 SCANS=11860 52.270378 2537.0 53.262199 2529.0 56.086739 3136.0 60.08316 2485.0 92.396317 2838.0 92.402222 2374.0 186.056595 10089.0 209.88504 4656.0 219.043732 2537.0 328.355835 2807.0 428.96521 2526.0 478.214996 43555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114295 PEPMASS=341.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dichlorophenyl)-1-(1-hydroxy(2-naphthyl))prop-2-en-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1O INCHI=InChI=1S/C19H12Cl2O2/c20-16-9-5-12(11-17(16)21)6-10-18(22)15-8-7-13-3-1-2-4-14(13)19(15)23/h1-11,23H/b10-6+ INCHIAUX=PVJIQEOVQSCJKX-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114295 SCANS=11861 63.00499 2396.0 74.270943 2448.0 76.396553 2469.0 136.23439 3478.0 143.050171 30317.0 144.9617 12172.0 155.605896 3044.0 167.050812 5270.0 168.960983 4064.0 184.956879 5047.0 195.045578 15777.0 204.903885 9518.0 204.989853 3789.0 209.484222 4559.0 209.502167 2780.0 254.986115 19646.0 269.060394 42145.0 272.891205 11727.0 292.985352 3318.0 296.981567 2796.0 303.243195 3353.0 305.036224 22001.0 313.019806 60342.0 320.977203 28625.0 323.005127 15322.0 339.000061 9944.0 340.005951 3242.0 341.014771 1717040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114296 PEPMASS=343.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dichlorophenyl)-1-(1-hydroxy(2-naphthyl))prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1O INCHI=InChI=1S/C19H12Cl2O2/c20-16-9-5-12(11-17(16)21)6-10-18(22)15-8-7-13-3-1-2-4-14(13)19(15)23/h1-11,23H/b10-6+ INCHIAUX=PVJIQEOVQSCJKX-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114296 SCANS=11862 74.435448 2518.0 74.76239 2538.0 80.61998 2509.0 94.624153 2402.0 104.284203 2453.0 108.973122 2412.0 110.948082 2516.0 115.053963 11003.0 130.041107 3318.0 137.158234 2533.0 143.048874 24518.0 158.976242 10010.0 170.976135 38812.0 171.027145 5692.0 171.043854 174598.0 189.054199 78998.0 197.05986 5474.0 198.971008 179154.0 204.966675 2923.0 220.814957 2488.0 254.072296 2396.0 262.053894 33395.0 289.041504 31223.0 290.048737 103765.0 297.023376 11987.0 315.033142 4870.0 325.017487 281556.0 328.004791 3765.0 343.028076 988686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114297 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=T9EAH8NHTC CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 INCHIAUX=CGQCWMIAEPEHNQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114297 SCANS=11863 77.057564 11939.0 84.620132 13503.0 118.644943 14786.0 136.016373 49662.0 137.024368 4197426.0 151.039764 48251.0 153.055786 50762.0 197.045547 1485825.0 204.898209 12403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114298 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=T9EAH8NHTC CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 INCHIAUX=CGQCWMIAEPEHNQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114298 SCANS=11864 58.25251 6941.0 58.827229 6190.0 65.039124 59679.0 77.039124 10106.0 81.547249 7027.0 93.034111 274584.0 97.06517 31150.0 105.033852 99387.0 110.03685 35276.0 111.044449 312142.0 116.242104 7402.0 121.028671 37926.0 125.059959 687447.0 136.18541 7772.0 139.039703 7798.0 142.299301 6321.0 149.023468 1997394.0 153.054703 1165773.0 167.034149 29958.0 175.98494 10600.0 181.049606 1561418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114299 PEPMASS=115.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fumaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114299 SCANS=11865 53.443611 10726.0 66.735031 11769.0 68.995323 14676.0 71.01355 460525.0 72.712593 11849.0 73.946167 11867.0 95.321007 9674.0 103.720284 12481.0 104.271851 12961.0 114.933968 77279.0 115.003418 44523.0 116.389717 11670.0 117.035156 11968.0 118.640694 10267.0 124.498413 10335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114300 PEPMASS=520.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-21-11-12-26(37-2)24(15-21)30-27(33)18-32-25-10-6-5-9-22(25)23(16-28(32)34)29(35)31-14-13-19-7-3-4-8-20(19)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=XOTRRLNXJZCCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114300 SCANS=11866 66.725937 2955.0 66.756241 4407.0 81.437576 3170.0 82.419441 4109.0 104.304489 4402.0 104.311768 2987.0 118.678833 3699.0 120.554741 2961.0 276.048767 3654.0 345.123108 5011.0 367.104126 14574.0 372.107941 24359.0 389.108978 3308.0 490.135284 6575.0 502.172577 42746.0 505.159637 33160.0 517.136414 5375.0 520.18396 5372496.0 521.145874 3955.0 523.260376 5882.0 523.339783 3360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114301 PEPMASS=498.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-21-11-12-26(37-2)24(15-21)30-27(33)18-32-25-10-6-5-9-22(25)23(16-28(32)34)29(35)31-14-13-19-7-3-4-8-20(19)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=XOTRRLNXJZCCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114301 SCANS=11867 53.856209 2527.0 55.94194 2688.0 58.543991 2707.0 73.967812 2752.0 77.661682 2376.0 90.129837 2582.0 95.76825 2655.0 101.455627 2451.0 104.308098 3030.0 106.732674 2967.0 130.064743 5138.0 132.080704 20232.0 138.054596 3843.0 138.622589 2514.0 146.096451 5910.0 153.078247 28998.0 154.081879 13698.0 158.008804 2417.0 158.059601 24534.0 160.076096 3952.0 161.460281 2882.0 181.505646 3026.0 186.054642 17058.0 305.127289 26443.0 317.128021 84498.0 318.129333 4036.0 345.122803 394385.0 346.126099 16262.0 353.433411 2508.0 498.196625 11119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114302 PEPMASS=195.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Allyl-2,6-dimethoxyphenol CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1cc(OC)c(O)c(OC)c1 INCHI=InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3 INCHIAUX=FWMPKHMKIJDEMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114302 SCANS=11868 50.061741 2712.0 53.00272 5370.0 55.01825 16398.0 55.021118 2621.0 56.965191 28204.0 57.033829 4595.0 58.50634 2564.0 65.039032 4189.0 70.197723 3837.0 70.980759 3008.0 74.31012 2684.0 76.220337 3265.0 79.021523 20979.0 79.054443 59336.0 81.033577 5023.0 91.054169 44161.0 92.361908 3740.0 93.033569 13433.0 93.069832 12182.0 95.049294 15870.0 97.991158 4072.0 103.045929 6474.0 103.054123 461943.0 105.069847 154081.0 107.049026 803834.0 107.085457 14664.0 109.027779 3131.0 109.958794 4551.0 111.043877 18308.0 115.054062 39226.0 117.069977 35174.0 119.049103 5565.0 120.057098 31839.0 120.393959 2748.0 121.028526 3948.0 121.06456 52936.0 122.036362 3112.0 124.052101 12268.0 125.059334 20411.0 131.049026 157557.0 131.18837 3167.0 132.056396 6276.0 133.06485 30112.0 135.044022 17365.0 135.080322 647666.0 139.038834 113901.0 139.074036 3066.0 144.02446 3157.0 145.064316 18602.0 145.076233 27180.0 148.051529 29413.0 151.033722 4860.0 153.05481 6432.0 153.566895 3956.0 154.062347 3035177.0 154.559753 3398.0 157.010498 4451.0 160.038513 4348.0 163.075226 2085160.0 166.99527 16508.0 167.070236 171523.0 175.594894 3328.0 180.077713 41275.0 185.005951 15487.0 185.369171 3402.0 194.989868 13599.0 195.066345 22574.0 195.101395 710118.0 209.081345 15274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114303 PEPMASS=440.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-3-5-9-13(11)22)16-18(28-19(17)23)12-8-4-6-10-14(12)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=VYDLOZBTNDMRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114303 SCANS=11869 57.363171 2572.0 65.998108 464736.0 79.078049 2573.0 80.916862 5989.0 82.972702 2656.0 84.009079 3796.0 95.93071 3063.0 101.731361 3124.0 102.41761 3232.0 106.484962 2704.0 112.040512 1515225.0 117.034607 10946.0 137.884323 3406.0 161.024445 570117.0 203.625916 2919.0 235.926239 18199.0 267.149658 2905.0 291.482727 3077.0 393.969849 26224.0 440.014099 99962.0 440.080322 4183.0 442.318146 3135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114304 PEPMASS=442.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-3-5-9-13(11)22)16-18(28-19(17)23)12-8-4-6-10-14(12)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=VYDLOZBTNDMRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114304 SCANS=11870 59.670799 2407.0 66.741447 2713.0 76.239372 2681.0 82.398003 4271.0 86.023613 15198.0 92.375183 3029.0 111.863342 2578.0 114.05468 17427.0 118.653549 3542.0 121.028442 25439.0 163.039093 63127.0 182.944153 24122.0 186.828766 2957.0 207.974518 10469.0 214.049316 4860.0 233.954391 6667.0 240.028702 76042.0 249.054321 650055.0 250.062012 168879.0 251.961548 2937.0 254.971878 3546.0 258.039093 13262.0 275.96228 6068.0 286.070496 77022.0 316.061249 29042.0 317.070648 3237.0 328.979553 52456.0 388.441559 3103.0 395.986145 612579.0 442.027802 429760.0 442.100372 4790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114305 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=fumonisin b2 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114305 SCANS=11871 55.054741 52510.0 56.04995 46689.0 57.03392 27281.0 57.070381 81846.0 58.06551 23483.0 65.924179 4443.0 67.054657 84260.0 69.070267 310827.0 70.061272 6291.0 70.065498 145673.0 71.085793 8809.0 72.0811 21580.0 73.943863 4688.0 74.060371 340023.0 79.054611 32319.0 81.070183 203068.0 82.065277 10039.0 83.085747 93848.0 85.028511 6814.0 85.064934 18962.0 85.101433 68924.0 91.054367 6282.0 93.070023 70465.0 93.967453 4265.0 94.065712 12228.0 95.085617 212471.0 96.080742 22579.0 97.101212 54788.0 98.096519 7626.0 99.080383 5631.0 100.075729 5971.0 105.069778 19828.0 106.557114 3986.0 107.085609 63879.0 109.101158 157551.0 111.080383 8479.0 111.116386 41240.0 113.023354 33408.0 119.085358 20605.0 121.10128 60897.0 123.116707 68952.0 124.111412 6386.0 127.111633 9366.0 129.004593 3536.0 133.101044 22488.0 135.116837 58223.0 136.195969 4073.0 137.132401 28036.0 138.128098 5259.0 141.018295 49996.0 147.116547 36267.0 148.284164 4416.0 149.132355 48337.0 151.148056 24088.0 159.028641 190280.0 161.132812 18675.0 163.147903 19247.0 165.164261 8508.0 175.147903 7689.0 177.164536 6543.0 189.164062 6370.0 194.189774 16900.0 198.184692 3964.0 203.179047 7637.0 205.195389 4796.0 208.205368 38483.0 220.204788 47460.0 222.220764 6758.0 234.221207 8674.0 238.215729 34300.0 256.225983 8855.0 281.283112 4117.0 282.276642 5169.0 283.597748 4047.0 301.289398 9294.0 318.314941 508874.0 319.299103 5808.0 336.325409 699362.0 337.309875 25069.0 354.336151 200456.0 372.34491 30378.0 494.34964 24878.0 512.35791 116412.0 530.368042 196766.0 548.378967 27855.0 670.379211 82957.0 688.389648 454808.0 706.400146 5925511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114306 PEPMASS=704.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fumonisin b2 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114306 SCANS=11872 55.784752 3050.0 69.034309 170465.0 69.038521 6988.0 70.630791 3133.0 71.013573 20465.0 77.308983 3246.0 85.029259 7258.0 87.045326 4546.0 92.380569 3985.0 106.14875 3279.0 109.588638 3150.0 113.024437 157018.0 115.003838 5229.0 118.651657 3972.0 119.040398 3744.0 131.034927 6707.0 157.014206 1037272.0 159.664871 3635.0 175.024872 17243.0 202.840439 3232.0 528.685852 3447.0 546.364563 440041.0 686.379028 41100.0 704.38739 1454485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114307 PEPMASS=220.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-4-oxochromene-3-carbonitrile CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2occ(C#N)c(=O)c2cc1Cl INCHI=InChI=1S/C11H6ClNO2/c1-6-2-10-8(3-9(6)12)11(14)7(4-13)5-15-10/h2-3,5H,1H3 INCHIAUX=QJYOVWJKXADAIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114307 SCANS=11873 52.018711 6145.0 61.840611 2259.0 70.576523 2180.0 73.473442 2337.0 74.153053 2352.0 91.274277 2250.0 125.014793 12609.0 139.98764 9397.0 164.025955 12013.0 166.989532 31339.0 167.49144 2803.0 167.9879 5073.0 169.004761 73754.0 175.994431 23729.0 176.9935 17013.0 178.497864 10742.0 179.49585 3309.0 184.039139 16028.0 185.046509 27340.0 188.502548 3604.0 192.019913 4628.0 219.008194 17065.0 220.015564 2955954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114308 PEPMASS=366.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lavendustin b CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O INCHI=InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27) INCHIAUX=RTYOLBQXFXYMKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114308 SCANS=11874 59.576439 2835.0 79.05452 20624.0 88.893547 2583.0 107.049133 2488979.0 131.467194 3103.0 136.039246 4836.0 137.366989 2894.0 148.039795 3701.0 153.04216 16188.0 154.049744 226468.0 159.15712 3084.0 166.049774 209955.0 172.687622 3330.0 195.216583 2827.0 213.090775 42012.0 240.065536 6162.0 241.073715 4626.0 242.080734 100785.0 258.075745 25309.0 259.083832 34400.0 260.091431 1742609.0 272.092804 11046.0 348.121429 5714.0 365.819611 4792.0 366.132965 1064681.0 473.206085 35215.0 545.664917 3360.0 626.248901 31850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114309 PEPMASS=364.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lavendustin b CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O INCHI=InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27) INCHIAUX=RTYOLBQXFXYMKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114309 SCANS=11875 52.681469 1990.0 66.759407 2750.0 72.522377 2373.0 79.900787 2299.0 98.764557 2510.0 107.640213 2488.0 108.045433 25623.0 126.460899 2372.0 151.028366 2505.0 152.035309 567408.0 171.134155 2274.0 183.023178 2713.0 188.50444 2320.0 208.479599 10150.0 208.500046 4196.0 258.077057 424859.0 353.438263 3000.0 364.120056 38014.0 365.93512 3010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114310 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114310 SCANS=11876 57.03413 2446.0 64.177002 2254.0 65.038963 216767.0 66.725319 2564.0 78.433243 2628.0 79.054207 4453.0 81.07016 4882.0 84.959999 10724.0 85.963173 4574.0 86.95591 49292.0 86.964043 28394.0 88.952492 2799.0 92.351387 3020.0 93.033577 545922.0 95.049568 3548.0 97.064796 10840.0 98.621834 2196.0 104.254868 3144.0 104.966614 4596.0 104.974312 2896.0 107.048973 10237.0 109.064537 2698.0 110.036179 116607.0 111.044022 1192319.0 113.963699 11294.0 115.630562 3200.0 118.617493 3067.0 123.043694 3712.0 125.059692 807661.0 127.966881 3401.0 128.950943 3405.0 131.974762 3312.0 134.059952 32426.0 145.991592 3305.0 151.038864 250984.0 159.006882 13704.0 169.049408 263063.0 193.79924 2944.0 274.103729 2298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114311 PEPMASS=151.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114311 SCANS=11877 53.00272 2426.0 53.03899 10126.0 55.01825 5481.0 57.033909 5248.0 61.01099 5429.0 65.039017 16670.0 66.725929 2275.0 67.054619 28425.0 68.952309 5057.0 68.982597 12054.0 68.997307 2464.0 71.0131 10057.0 72.937843 3931.0 78.125252 2232.0 79.017921 14017.0 82.01387 20170.0 82.379143 2625.0 84.020683 8439.0 85.028458 15623.0 86.992844 17917.0 89.46563 3018.0 93.069817 2936.0 95.012512 11175.0 95.049042 18473.0 95.08532 2636.0 98.47065 13448.0 100.024384 48087.0 105.003227 19662.0 107.475792 39219.0 108.020538 22832.0 109.028358 4284.0 110.008667 24709.0 111.044319 2410.0 112.015556 19313.0 116.480904 33270.0 118.034927 12867.0 123.043457 10872.0 127.039467 2769.0 127.989067 8442.0 128.01918 128380.0 128.029907 4154.0 136.015549 9167.0 141.054581 31337.0 146.029938 21010.0 150.951782 3209.0 151.038834 861944.0 151.050507 88540.0 151.111038 9143.0 154.025284 4624.0 154.907242 4985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114312 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114312 SCANS=11878 58.33675 3282.0 65.038986 317092.0 67.054451 3307.0 74.773537 3852.0 76.961739 3895.0 79.054817 3657.0 81.070236 4006.0 93.033623 657731.0 95.049263 3328.0 97.064873 14165.0 104.290497 4368.0 107.049248 8026.0 109.065018 14336.0 110.029671 3179.0 110.036186 137907.0 111.044098 1088688.0 113.047897 3490.0 115.049629 3870.0 118.658943 3678.0 123.044197 5913.0 123.08094 5848.0 125.059738 690273.0 127.075363 8012.0 134.060028 119376.0 151.038971 289471.0 151.075653 6300.0 162.16362 3319.0 169.049545 259914.0 169.085144 11402.0 185.407776 5350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114313 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114313 SCANS=11879 59.951801 2327.0 71.921341 2174.0 75.750298 2035.0 86.81913 2164.0 91.018738 5632.0 95.014076 4431.0 104.305923 1839.0 108.021873 313975.0 110.175484 2510.0 123.009201 3851.0 123.04541 259195.0 132.868057 3537.0 138.929443 16649.0 152.011765 1088207.0 167.035233 353065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114314 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114314 SCANS=11880 61.62426 1989.0 73.858849 1836.0 74.937714 1938.0 80.452087 2089.0 92.401833 2092.0 95.014221 2261.0 104.313477 2409.0 108.021889 87747.0 118.68528 2213.0 123.045441 75694.0 138.929779 12622.0 152.011749 286195.0 166.997147 3256.0 167.035248 117581.0 170.34082 2420.0 180.450714 2255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114315 PEPMASS=378.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(cyclohexylethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C1CCCCC1 INCHI=InChI=1S/C24H27NO3/c1-2-25(18-11-7-4-8-12-18)16-21-22(26)14-13-19-20(15-23(27)28-24(19)21)17-9-5-3-6-10-17/h3,5-6,9-10,13-15,18,26H,2,4,7-8,11-12,16H2,1H3 INCHIAUX=QKFSABWPXDOIEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114315 SCANS=11881 54.474461 2589.0 55.054798 3252.0 57.19733 2695.0 59.657639 2846.0 83.085762 25294.0 113.268753 2880.0 126.127632 31868.0 128.143356 403566.0 136.192322 3111.0 144.753983 3257.0 182.984512 2931.0 197.059433 18687.0 223.07579 17293.0 251.070023 1106037.0 296.128021 38348.0 332.968994 3043.0 378.205811 2670167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114316 PEPMASS=193.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sinapyl alcohol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CCO)cc(OC)c1O INCHI=InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ INCHIAUX=LZFOPEXOUVTGJS-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114316 SCANS=11882 55.018311 20840.0 56.965179 3709.0 57.130299 2792.0 61.011089 21602.0 62.014591 4887.0 65.038902 4105.0 73.950142 3095.0 79.021362 12679.0 79.054527 41592.0 84.959908 14916.0 91.054314 144085.0 103.054176 43188.0 105.069901 1308714.0 107.59111 3033.0 107.96019 4575.0 115.054192 200323.0 118.041206 37428.0 119.027046 5424.0 125.00222 4411.0 131.049042 30051.0 132.057312 10992.0 133.064819 2089999.0 134.978867 5958.0 137.060089 6942.0 143.048859 43786.0 143.060425 80538.0 145.061035 33726.0 146.974716 4840.0 147.024216 7958.0 150.950974 22880.0 151.952072 27397.0 152.989838 3519.0 154.06636 64260.0 160.051437 4914.0 161.059708 4843850.0 163.071594 18869.0 165.033966 24517.0 165.055634 3419.0 165.57402 5154.0 168.961594 5088.0 169.96257 11942.0 169.990814 12956.0 178.062057 17727.0 193.085861 801001.0 195.495758 2784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114317 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ETHYLMALONIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C(=O)O INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114317 SCANS=11883 82.385109 6635.0 87.045036 624517.0 93.529709 5992.0 104.220482 6808.0 104.271217 7437.0 118.638313 6859.0 134.252518 6003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114318 PEPMASS=115.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ETHYLMALONIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C(=O)O INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114318 SCANS=11884 56.965599 18116.0 57.935619 13125.0 60.518311 2194.0 67.51059 2881.0 69.070534 2722.0 72.937889 4872.0 73.012291 2198.0 73.930527 8925.0 73.938187 4561.0 82.018219 8800.0 82.367958 2026.0 82.373497 2812.0 82.621246 2277.0 91.0233 3516.0 92.347603 2485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114319 PEPMASS=223.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Apiole CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1cc(OC)c2c(c1OC)OCO2 INCHI=InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3 INCHIAUX=QQRSPHJOOXUALR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114319 SCANS=11885 53.14584 2609.0 57.051521 2230.0 65.027763 2543.0 73.946167 2969.0 86.435501 2939.0 87.856461 2521.0 91.054176 3964.0 103.054253 11598.0 105.069923 49603.0 107.041367 2768.0 107.048607 7256.0 107.085007 2552.0 109.064407 4059.0 115.054123 3565.0 120.057312 6154.0 126.968361 2729.0 130.459717 2654.0 131.049103 3756.0 133.064835 56950.0 135.043671 3255.0 135.080582 44954.0 136.199539 2506.0 137.05983 45230.0 140.96138 3941.0 150.067429 29788.0 151.075165 3125.0 157.958694 3509.0 158.969543 26243.0 161.059433 23903.0 162.067734 21336.0 163.038696 3776.0 163.075348 19527.0 165.054993 11188.0 165.090988 266651.0 167.009567 2899.0 167.033875 110930.0 167.068726 3032.0 173.346054 2510.0 174.984619 2982.0 176.98056 287433.0 177.054276 4559.0 178.061508 15069.0 180.041992 25675.0 181.048843 5595.0 181.986298 35578.0 182.057358 1006268.0 185.43103 2778.0 191.069717 5809.0 192.075165 12067.0 193.050507 19646.0 193.085922 243042.0 194.990891 48423.0 195.048706 3934.0 195.065186 236599.0 195.100464 63225.0 199.996475 586499.0 202.00264 2662.0 208.072678 142378.0 208.095139 5713.0 211.058609 3016.0 218.006897 3152.0 223.014786 20680.0 223.096237 792970.0 225.042236 32742.0 227.020233 3304.0 228.138336 2651.0 244.489044 2574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114320 PEPMASS=488.889 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-bromo-3-(4-bromophenyl)-6-chloro-4-phenylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(Br)cc(Cl)cc2c(-c2ccccc2)c1-c1ccc(Br)cc1 INCHI=InChI=1S/C21H11Br2ClO2/c22-14-8-6-13(7-9-14)19-18(12-4-2-1-3-5-12)16-10-15(24)11-17(23)20(16)26-21(19)25/h1-11H INCHIAUX=ALVHIGDNXPAMOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114320 SCANS=11886 77.739532 3512.0 97.596947 4139.0 102.556442 3150.0 104.2827 3877.0 130.041611 3731.0 136.203079 3279.0 152.997726 3216.0 157.96138 3469.0 165.06842 4495.0 171.68837 3592.0 210.082565 3415.0 252.093002 76008.0 268.08783 158624.0 275.062012 28742.0 286.053955 129169.0 287.062134 15243.0 296.082916 6323.0 302.048004 49027.0 303.055786 16743.0 319.010406 14664.0 320.016602 4251.0 330.002258 10450.0 330.042755 77543.0 331.051025 90611.0 345.997589 4822.0 347.007751 12386.0 352.97348 16460.0 353.97937 5409.0 363.964081 4730.0 364.969635 5652.0 365.978699 13170.0 366.950562 32660.0 373.991943 5709.0 374.999695 21558.0 379.961517 5504.0 380.967255 53291.0 381.974762 859257.0 382.942169 5813.0 392.965881 92176.0 407.954681 30045.0 408.9617 1386549.0 409.968353 89800.0 425.927765 4036.0 487.875793 36143.0 488.887909 8066090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114321 PEPMASS=488.889 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-bromo-3-(4-bromophenyl)-6-chloro-4-phenylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(Br)cc(Cl)cc2c(-c2ccccc2)c1-c1ccc(Br)cc1 INCHI=InChI=1S/C21H11Br2ClO2/c22-14-8-6-13(7-9-14)19-18(12-4-2-1-3-5-12)16-10-15(24)11-17(23)20(16)26-21(19)25/h1-11H INCHIAUX=ALVHIGDNXPAMOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114321 SCANS=11887 68.768494 2617.0 77.284332 3008.0 80.947952 5246.0 88.341881 3347.0 90.976624 15572.0 92.371857 3324.0 103.667633 3079.0 136.2005 3630.0 158.962982 3996.0 211.607117 4976.0 216.922409 24043.0 226.951172 18354.0 252.092239 23109.0 268.087769 60733.0 275.059723 4968.0 286.053101 51526.0 287.061859 3896.0 302.048676 16482.0 303.057068 3738.0 319.00708 3248.0 330.043121 26621.0 331.050812 32024.0 352.897888 15304.0 359.327026 3202.0 361.274628 3160.0 366.952148 12579.0 374.996948 11929.0 380.968018 12445.0 381.974548 317337.0 392.966339 30128.0 407.952759 6583.0 408.961426 482092.0 409.968353 41692.0 420.883301 4856.0 433.671326 3311.0 487.875 7319.0 488.887604 3067774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114322 PEPMASS=486.874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-bromo-3-(4-bromophenyl)-6-chloro-4-phenylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(Br)cc(Cl)cc2c(-c2ccccc2)c1-c1ccc(Br)cc1 INCHI=InChI=1S/C21H11Br2ClO2/c22-14-8-6-13(7-9-14)19-18(12-4-2-1-3-5-12)16-10-15(24)11-17(23)20(16)26-21(19)25/h1-11H INCHIAUX=ALVHIGDNXPAMOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114322 SCANS=11888 78.918678 108809.0 92.163971 2581.0 92.387863 3839.0 95.557137 2365.0 97.138718 3058.0 139.725082 2387.0 154.663239 2311.0 173.729401 2816.0 174.917084 2861.0 208.631836 2430.0 244.011246 2677.0 458.879852 288220.0 486.874023 161473.0 586.340881 2812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114323 PEPMASS=295.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=arbutin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114323 SCANS=11889 61.134762 2341.0 70.143127 2637.0 83.642441 2749.0 136.221359 2572.0 196.83606 2760.0 212.47525 2751.0 223.815338 2610.0 295.078278 3513938.0 312.92807 4419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114324 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=arbutin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114324 SCANS=11890 55.614559 2327.0 66.186729 2161.0 66.246078 2158.0 71.013474 43123.0 73.02906 11896.0 84.990967 2797.0 85.029243 21913.0 95.013802 14404.0 99.008781 5106.0 101.024437 30212.0 108.021568 155593.0 109.029541 30622.0 112.985527 444495.0 113.024338 23681.0 121.029556 3392.0 123.008636 12856.0 123.045517 3162.0 143.034988 9497.0 144.735168 2363.0 151.040207 26273.0 158.010178 3602.0 159.029572 13098.0 161.045425 192356.0 163.040405 5476.0 180.972916 136635.0 205.035965 2561.0 209.794815 5542.0 248.90033 5265.0 248.960312 66023.0 271.082245 259436.0 317.087585 16216.0 337.785278 2513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114325 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=arbutin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114325 SCANS=11891 52.341221 2129.0 59.013279 3795.0 62.905651 2173.0 69.034218 3261.0 71.013443 114711.0 73.02903 32352.0 82.40995 3243.0 83.013519 9907.0 85.029137 57538.0 89.024101 5649.0 95.01358 39674.0 97.029198 3347.0 99.008591 26253.0 101.024117 74004.0 108.021446 642252.0 109.029243 54725.0 113.024246 66091.0 116.907944 2392.0 121.029297 15246.0 123.008537 31577.0 123.044441 8624.0 125.023857 3287.0 133.029053 5450.0 136.273392 2410.0 143.034851 9187.0 151.039551 85765.0 159.029831 22809.0 161.045059 113616.0 163.039459 23460.0 210.541779 3729.0 271.081665 23199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114326 PEPMASS=227.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-oxohydropurin-8-ylthio)acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CSc1nc2c(O)ncnc2[nH]1 INCHI=InChI=1S/C7H6N4O3S/c12-3(13)1-15-7-10-4-5(11-7)8-2-9-6(4)14/h2H,1H2,(H,12,13)(H2,8,9,10,11,14) INCHIAUX=AVYNRDYUSMADRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114326 SCANS=11892 50.926029 3053.0 92.386787 3535.0 104.293427 4602.0 110.532257 3202.0 126.012131 3281.0 137.045761 59910.0 153.022766 14654.0 154.006577 4875.0 155.974396 3356.0 165.039795 2994.0 167.001938 73813.0 168.009369 57377.0 168.022659 2979.0 169.018234 6321.0 181.017715 2224485.0 184.098724 3981.0 199.028259 63101.0 203.938568 5061.0 209.012589 3593977.0 213.376053 3390.0 227.02301 3109225.0 229.001358 23348.0 229.038712 4155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114327 PEPMASS=225.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-oxohydropurin-8-ylthio)acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CSc1nc2c(O)ncnc2[nH]1 INCHI=InChI=1S/C7H6N4O3S/c12-3(13)1-15-7-10-4-5(11-7)8-2-9-6(4)14/h2H,1H2,(H,12,13)(H2,8,9,10,11,14) INCHIAUX=AVYNRDYUSMADRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114327 SCANS=11893 57.975319 4411.0 61.988022 11488.0 65.01429 14665.0 92.025208 5963.0 92.404182 3253.0 99.485207 2979.0 104.927971 5878.0 122.989113 27315.0 134.023132 3134.0 135.031174 551051.0 138.013077 95291.0 147.031326 3482.0 151.025772 22456.0 154.591797 3080.0 165.995361 1133786.0 167.003036 11659.0 181.018875 4074027.0 181.657272 4201.0 206.997757 14440.0 213.540466 3308.0 225.008575 458115.0 229.808228 3347.0 230.858597 3137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114328 PEPMASS=249.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-oxohydropurin-8-ylthio)acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CSc1nc2c(O)ncnc2[nH]1 INCHI=InChI=1S/C7H6N4O3S/c12-3(13)1-15-7-10-4-5(11-7)8-2-9-6(4)14/h2H,1H2,(H,12,13)(H2,8,9,10,11,14) INCHIAUX=AVYNRDYUSMADRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114328 SCANS=11894 68.000061 2030.0 82.41021 2993.0 84.959953 16468.0 98.067917 2393.0 120.780487 2021.0 139.327728 2232.0 161.736298 2126.0 166.189941 2437.0 174.90007 9750.0 178.322632 2335.0 192.910324 12426.0 195.688782 1970.0 208.883011 2941.0 210.919876 2636.0 220.905334 4405.0 224.268219 2321.0 238.913849 2427.0 248.876526 8901.0 248.900818 31668.0 249.004868 211185.0 266.910553 21132.0 267.057892 2478.0 409.000519 2783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114329 PEPMASS=387.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-((2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)prop-2-enoyl)phenyl 4-methylbenzoa te CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1 INCHI=InChI=1S/C24H18O5/c1-16-2-6-19(7-3-16)24(26)29-20-10-8-18(9-11-20)21(25)12-4-17-5-13-22-23(14-17)28-15-27-22/h2-14H,15H2,1H3/b12-4+ INCHIAUX=OUKGNBVQMXQZJO-UUILKARUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114329 SCANS=11895 56.965309 23407.0 59.049641 16832.0 61.441589 2901.0 70.980843 12358.0 98.984192 16372.0 100.233139 3474.0 132.929794 3124.0 174.991898 3092.0 208.005142 3221.0 209.012192 4267.0 211.253891 4288.0 214.01564 4074.0 222.020615 13479.0 226.013107 3788.0 227.022888 13018.0 240.03038 5254.0 241.038712 5716.0 251.021912 16626.0 251.070374 5107.0 252.998825 5746.0 265.085083 4857.0 267.065033 216429.0 268.067963 16962.0 281.081268 39088.0 282.088318 311329.0 283.091705 27890.0 297.111908 4040978.0 298.115112 365969.0 299.122772 4257.0 307.027435 3225.0 324.028564 27337.0 325.037048 15594.0 327.053436 15869.0 337.035492 4624.0 339.052032 6726.0 340.061523 6009.0 340.60199 12726.0 341.07135 12416.0 342.040375 12923.0 342.078705 11867.0 343.047272 29366.0 344.055542 3698.0 345.065125 7061.0 348.111389 411047.0 348.61319 95111.0 349.606812 5679.0 352.059509 3637.0 353.066803 5495.0 354.037445 24796.0 355.043945 24914.0 355.086639 13378.0 356.05368 5933.0 357.116669 756255.0 357.618378 166176.0 358.073181 22842.0 359.077271 6277.0 366.121918 60872.0 366.624664 20528.0 368.624634 185655.0 368.676666 7359.0 369.126495 44789.0 370.070618 17064.0 372.042725 25120.0 372.092682 12913.0 373.054504 43437.0 376.08551 3893.0 377.628326 6162.0 378.137268 4320.0 384.050964 13550.0 385.09549 524774.0 386.099243 48738.0 387.116669 194773.0 387.619507 37094.0 388.082184 5493.0 389.089325 5738.0 390.091034 3853.0 391.070801 15568.0 399.108521 25017.0 402.062103 6481.0 403.105957 765206.0 404.109253 84326.0 405.110718 17323.0 417.121429 231579.0 417.185028 7410.0 418.123688 24792.0 421.115875 77161.0 426.122375 79606.0 427.123199 7440.0 435.131989 27207.0 445.152252 4238.0 657.167847 4496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114330 PEPMASS=121.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxybenzaldehyde CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1cccc(O)c1 INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114330 SCANS=11896 51.010139 9805.0 65.039253 15222.0 73.967323 11912.0 74.324768 10556.0 80.219566 10157.0 92.394096 13834.0 93.034592 414202.0 100.709679 9289.0 108.021721 47808.0 121.029587 7288360.0 131.300934 11192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114331 PEPMASS=357.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[e]1,4-dioxin-6-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCCO3)c(OC)c1OC INCHI=InChI=1S/C20H20O6/c1-22-17-9-5-13(19(23-2)20(17)24-3)4-7-15(21)14-6-8-16-18(12-14)26-11-10-25-16/h4-9,12H,10-11H2,1-3H3/b7-4+ INCHIAUX=RKFPERKYILZGEX-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114331 SCANS=11897 50.054211 2564.0 51.226528 2475.0 51.88213 2874.0 53.397141 2323.0 54.843189 2588.0 73.871483 2889.0 90.97731 3601.0 122.665993 2842.0 129.949524 3252.0 149.05986 763539.0 149.229858 2658.0 153.055267 3038.0 161.059647 27466.0 163.039017 1036625.0 163.946091 2944.0 169.085403 6717.0 177.054703 3520.0 178.063034 6585.0 185.372223 2834.0 189.054672 631635.0 190.062164 13927.0 191.033859 73629.0 193.086243 13842.0 195.065216 165644.0 206.057205 71512.0 220.933685 5457.0 221.080872 253422.0 272.820831 3060.0 277.865234 3603.0 283.096466 3302.0 315.122375 1304316.0 342.107239 4754.0 357.132935 1307683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114332 PEPMASS=357.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[e]1,4-dioxin-6-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCCO3)c(OC)c1OC INCHI=InChI=1S/C20H20O6/c1-22-17-9-5-13(19(23-2)20(17)24-3)4-7-15(21)14-6-8-16-18(12-14)26-11-10-25-16/h4-9,12H,10-11H2,1-3H3/b7-4+ INCHIAUX=RKFPERKYILZGEX-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114332 SCANS=11898 68.618629 2556.0 69.901871 2932.0 82.390129 3813.0 82.409653 2610.0 90.976952 6071.0 104.272507 4258.0 107.01297 4636.0 121.065079 3336.0 131.468948 3060.0 147.044754 3426.0 149.059799 825785.0 161.06015 29241.0 163.038971 1208568.0 167.070358 4092.0 169.085632 11418.0 177.054337 6851.0 178.062317 3819.0 189.054611 685805.0 190.062225 16572.0 191.03389 81093.0 191.068649 11223.0 193.085358 12217.0 195.065231 183967.0 206.057281 73938.0 221.080841 308653.0 223.074509 4025.0 276.641907 3195.0 304.460999 3061.0 315.122314 1463396.0 342.111115 3430.0 357.132812 1417523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114333 PEPMASS=486.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-4-oxo-2-thioxo(1,3-thiazolid in-3-yl)]-3-phenylpropanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)C(=C2C(O)=Nc3ccc(Br)cc32)SC1=S INCHI=InChI=1S/C20H13BrN2O4S2/c21-11-6-7-13-12(9-11)15(17(24)22-13)16-18(25)23(20(28)29-16)14(19(26)27)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,22,24)(H,26,27)/b16-15- INCHIAUX=IQVADJFHSOSTEW-NXVVXOECSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114333 SCANS=11899 78.918633 77941.0 86.452522 3271.0 87.593719 2845.0 92.396538 3201.0 115.997864 2694.0 116.6278 2788.0 131.275299 2880.0 158.001328 3058.0 178.999603 13589.0 181.478699 3282.0 183.360016 3456.0 190.033585 5819.0 194.010071 13979.0 209.956192 460701.0 219.940948 35625.0 221.955734 23352.0 222.005127 3908.0 239.966995 4377.0 247.935516 71003.0 251.912415 124184.0 252.919739 4006.0 253.927521 31495.0 254.986969 4311.0 266.987976 5174.0 279.907501 147325.0 279.939301 5450.0 281.923859 67653.0 287.95343 34771.0 291.93161 57964.0 292.914581 17020.0 308.891388 6042.0 308.934326 3101.0 316.98114 14980.0 338.890686 28077.0 348.997986 6735.0 351.850708 5223.0 351.898285 124127.0 354.978027 4057.0 366.967865 3856.0 367.009827 51626.0 380.971375 3029.0 382.983978 42417.0 383.971893 37906.0 399.946838 32863.0 402.980804 6777.0 408.965179 4723.0 442.953186 371182.0 446.973969 4910.0 466.975922 17393.0 486.941559 844211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114334 PEPMASS=394.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BRUCINE CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 INCHI=InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 INCHIAUX=RRKTZKIUPZVBMF-IBTVXLQLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114334 SCANS=11900 58.065239 3852.0 66.757919 3264.0 68.716949 3258.0 82.064957 17717.0 93.752136 3567.0 94.064774 16655.0 96.4375 3235.0 97.088211 7614.0 98.059357 3236.0 107.025574 3362.0 107.072823 138478.0 108.080254 22087.0 112.075157 4154.0 119.072304 5339.0 120.071953 4955.0 120.08075 84945.0 121.088547 46586.0 122.05986 4669.0 122.096069 23449.0 125.046371 4235.0 125.247322 3559.0 134.095581 19557.0 135.067764 3516.0 135.103561 4336.0 136.075623 31735.0 138.091202 58281.0 144.958496 3118.0 145.292969 3466.0 161.083344 28387.0 162.090851 27903.0 203.092926 26421.0 203.112549 3502.0 204.100418 4895.0 211.770325 3433.0 215.535004 3666.0 220.680939 3595.0 227.094223 4341.0 240.134384 3410.0 244.097778 6363.0 255.08963 5683.0 256.095367 21987.0 257.10318 26814.0 258.111603 19761.0 269.102478 7668.0 280.095245 8234.0 281.102539 15330.0 282.112061 8341.0 283.117523 4924.0 292.095886 6924.0 293.104614 39136.0 293.138184 4604.0 294.110596 6050.0 321.128174 5091.0 324.180573 5568.0 325.129517 13404.0 334.139648 5049.0 335.140381 4360.0 337.158386 4695.0 339.145355 17679.0 349.15329 20127.0 351.14386 22439.0 352.153412 5256.0 361.153717 4419.0 363.169983 7959.0 364.151459 8091.0 365.149475 14942.0 366.155243 40723.0 376.179688 3803.0 379.164398 921349.0 393.18103 45262.0 394.187927 9236311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114335 PEPMASS=395.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BRUCINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 INCHI=InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 INCHIAUX=RRKTZKIUPZVBMF-IBTVXLQLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114335 SCANS=11901 60.554871 2750.0 65.686897 2619.0 89.621674 2696.0 92.406723 3214.0 163.942978 3315.0 229.073334 5654.0 244.09642 74492.0 251.093643 3731.0 256.09671 6205.0 263.094391 4353.0 267.087769 10674.0 280.096497 6695.0 282.111877 71321.0 294.110626 5239.0 301.296356 3562.0 306.111847 4733.0 322.143372 21397.0 324.122437 222384.0 326.139038 3940.0 332.126923 11420.0 338.140411 3670.0 349.154999 6859.0 350.138519 63315.0 367.164642 139964.0 379.164276 4097.0 380.172119 19531.0 395.196045 5131866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114336 PEPMASS=279.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethinyl estradiol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 INCHIAUX=BFPYWIDHMRZLRN-SLHNCBLASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114336 SCANS=11902 55.054771 4147.0 66.737503 2516.0 67.054527 5166.0 73.949623 2799.0 79.05442 11354.0 80.947807 3657.0 81.070259 31873.0 82.392082 3745.0 91.054359 28752.0 92.373253 2950.0 93.069946 35054.0 95.085587 44503.0 105.069977 61925.0 107.049088 23354.0 107.085388 36255.0 109.101509 18543.0 118.647789 2515.0 119.076424 4024.0 119.085602 80218.0 121.064774 14013.0 121.100754 10840.0 131.049286 3091.0 131.085342 11479.0 133.064804 459094.0 133.101181 219936.0 135.080017 3888.0 135.11647 28145.0 145.065109 19424.0 145.100937 9608.0 147.080353 64769.0 147.116974 35066.0 149.022995 17841.0 157.064835 117782.0 157.101166 2934.0 159.080414 398619.0 159.114136 9344.0 171.080048 21286.0 171.11618 11312.0 173.095825 12775.0 183.080627 52014.0 185.096024 50080.0 187.111862 3707.0 195.080246 16253.0 197.09581 38107.0 199.111603 12911.0 209.096069 56342.0 211.11142 26260.0 223.111343 55361.0 235.112991 3033.0 237.126801 25021.0 251.142654 37993.0 264.152069 5547.0 265.77774 2832.0 279.174164 919147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114337 PEPMASS=329.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Thymoquinone CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C(C(C)C)=CC1=O INCHI=InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 INCHIAUX=KEQHJBNSCLWCAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114337 SCANS=11903 67.054718 5389.0 67.240097 2547.0 69.033768 3005.0 69.070137 11450.0 71.04924 3083.0 81.070297 3402.0 83.049171 5686.0 87.240677 2795.0 92.378372 4024.0 95.08577 40144.0 96.735397 2186.0 97.06469 13206.0 98.984108 31254.0 105.069389 3591.0 107.08548 10580.0 109.065231 2811.0 109.101196 21245.0 119.085243 11555.0 123.044159 15050.0 123.080353 5176.0 135.080185 16914.0 137.059723 38529.0 137.09613 43322.0 139.075272 2989.0 143.497025 2629.0 147.080627 13936.0 149.682938 2759.0 153.092392 3911.0 157.101547 6250.0 159.080276 3444.0 159.116653 3436.0 161.096283 2923.0 161.132675 5364.0 163.039215 26639.0 163.075089 59952.0 164.082901 12826.0 165.091034 128007.0 173.096161 2832.0 174.992569 6097.0 175.075165 12011.0 175.111679 6325.0 187.075348 2825.0 187.111404 15932.0 189.09082 24427.0 189.126846 18390.0 191.069946 23906.0 191.106674 3281.0 195.116516 3254.0 197.097687 3988.0 197.131653 3269.0 199.075333 11602.0 199.111649 12347.0 201.090546 10403.0 203.071014 26584.0 203.10672 36431.0 205.085861 18119.0 213.090958 5804.0 213.127579 13122.0 215.106781 4739.0 217.085434 10664.0 217.122696 16574.0 223.111206 11826.0 223.148224 4635.0 225.090424 2795.0 225.126984 12036.0 226.099731 5817.0 226.13559 3040.0 227.106628 27419.0 229.120941 4646.0 231.101318 16541.0 231.137848 52433.0 233.11702 5875.0 240.114014 12621.0 241.122009 51932.0 241.156723 19386.0 243.136749 10559.0 245.116943 36472.0 249.112015 26952.0 251.10704 3949.0 253.122406 11680.0 254.132034 3800.0 255.175507 22830.0 259.132599 78254.0 259.163818 4196.0 265.158813 6186.0 267.101196 5413.0 268.114349 4702.0 268.145416 24566.0 269.117004 72964.0 269.15329 49190.0 273.18399 19468.0 281.117432 11674.0 282.123962 3792.0 283.168915 260700.0 285.186035 3903.0 287.127533 98989.0 287.161682 7467.0 293.153046 13661.0 296.140625 31788.0 296.41098 2690.0 301.178253 19514.0 311.128204 5933.0 311.163452 115035.0 329.174225 269240.0 329.225861 17847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114338 PEPMASS=265.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=oleic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC=CCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- INCHIAUX=ZQPPMHVWECSIRJ-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114338 SCANS=11904 53.039181 10092.0 55.05489 154588.0 57.034149 33841.0 57.07058 217539.0 57.351219 7655.0 61.993961 8296.0 62.144569 7632.0 67.050743 10760.0 67.054893 464970.0 69.070511 733476.0 71.049606 36236.0 71.086143 138586.0 79.05484 111530.0 81.070419 672701.0 83.049896 12257.0 83.086067 703233.0 83.655197 7545.0 85.065422 57221.0 85.101646 107216.0 85.989799 8716.0 92.381866 9485.0 92.657867 7727.0 93.07032 238141.0 95.085953 796228.0 97.065224 166952.0 97.101578 530285.0 99.080711 51610.0 99.455719 8305.0 107.085823 209486.0 109.101448 503700.0 111.080673 146255.0 111.117043 315047.0 113.096191 17603.0 121.10128 804634.0 123.116943 244358.0 125.095978 47809.0 125.132317 61941.0 125.844559 7370.0 127.111923 35678.0 129.127228 8682.0 135.116776 755455.0 136.216766 10264.0 137.132401 115801.0 139.11142 53937.0 141.127426 16430.0 143.143204 32226.0 149.132462 377412.0 151.147888 182954.0 153.127121 68912.0 155.143112 30969.0 163.147934 163089.0 165.163681 143400.0 167.142761 13602.0 169.157715 18364.0 177.162918 76009.0 179.179138 17884.0 179.397476 7830.0 181.156921 10794.0 185.868835 7893.0 191.178711 54550.0 195.173187 8929.0 205.19455 18427.0 247.241653 1127041.0 250.444839 8470.0 265.252167 5368820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114339 PEPMASS=529.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hypocrellin B CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(C(C)=O)C2=C(C)Cc3c(OC)c(=O)c(O)c4cc(OC)c5c(OC)cc(O)c6c(c2c3c4c56)C1=O INCHI=InChI=1S/C30H24O9/c1-10-7-13-20-19-12(26(33)28(35)29(13)38-5)8-15(36-3)22-16(37-4)9-14(32)21(24(19)22)25-23(20)17(10)18(11(2)31)30(39-6)27(25)34/h8-9,32H,7H2,1-6H3,(H,33,35) INCHIAUX=KPGRZWCQXQUGHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114339 SCANS=11905 50.38271 2718.0 66.765869 3321.0 82.428162 3154.0 134.630646 2931.0 136.254486 3892.0 191.866058 2823.0 400.100403 3876.0 411.087799 14341.0 412.092316 10770.0 413.098053 5831.0 415.077667 35760.0 422.076721 3739.0 426.112793 3716.0 427.124664 4776.0 428.084412 29914.0 429.097198 70096.0 430.068573 3629.0 431.076355 12495.0 437.10379 4241.0 439.077271 31040.0 440.087952 18054.0 442.102478 4514.0 443.071136 22494.0 443.112183 48383.0 444.115967 19565.0 453.09259 29900.0 454.105438 24821.0 455.112732 15799.0 456.080963 30137.0 457.08963 117502.0 458.09494 4242.0 465.08725 4106.0 467.076447 6216.0 471.106659 212632.0 472.110474 28922.0 481.090149 24505.0 482.09613 16931.0 483.107147 21514.0 484.079895 5777.0 486.128021 33806.0 487.137115 218554.0 497.11969 7232.0 499.104034 20691.0 514.126709 13401.0 529.148499 2577821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114340 PEPMASS=551.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hypocrellin B CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(C(C)=O)C2=C(C)Cc3c(OC)c(=O)c(O)c4cc(OC)c5c(OC)cc(O)c6c(c2c3c4c56)C1=O INCHI=InChI=1S/C30H24O9/c1-10-7-13-20-19-12(26(33)28(35)29(13)38-5)8-15(36-3)22-16(37-4)9-14(32)21(24(19)22)25-23(20)17(10)18(11(2)31)30(39-6)27(25)34/h8-9,32H,7H2,1-6H3,(H,33,35) INCHIAUX=KPGRZWCQXQUGHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114340 SCANS=11906 52.425011 2679.0 56.835178 2784.0 59.72023 2932.0 63.42001 2618.0 66.769661 2761.0 68.552544 2752.0 92.415161 3497.0 104.32283 3150.0 118.839439 2722.0 139.709686 2706.0 157.061752 3228.0 209.432297 2750.0 255.880798 2709.0 333.005737 3360.0 369.088684 3089.0 493.087433 6798.0 536.108765 17428.0 551.130371 1560216.0 552.141846 3120.0 556.200928 3255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114341 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114341 SCANS=11907 55.162609 10170.0 58.447811 9534.0 92.025223 24610.0 92.381943 12632.0 98.696167 10816.0 135.031418 6099848.0 136.217941 14246.0 158.655182 12262.0 177.042114 20077.0 187.312622 12841.0 209.429993 23681.0 260.940613 12350.0 267.073669 9133750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114342 PEPMASS=291.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114342 SCANS=11908 57.0966 7190.0 81.349281 7760.0 159.027771 7529150.0 177.037048 12925.0 226.079178 9770.0 291.069641 2402694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114343 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114343 SCANS=11909 50.201851 7290.0 61.439819 6947.0 66.695633 6251.0 67.776466 5510.0 68.482407 5750.0 73.958443 7548.0 74.720757 6048.0 92.025223 11032.0 108.020332 8609.0 135.031372 3814719.0 136.212662 8740.0 149.046616 14030.0 157.97731 7462.0 177.042297 9971.0 197.969681 6394.0 267.073883 5156203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114344 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114344 SCANS=11910 86.131233 7051.0 92.025352 24095.0 104.282654 8339.0 108.021027 8228.0 118.648697 7259.0 134.047394 29195.0 135.031418 3336648.0 144.089172 7193.0 150.042252 29274.0 151.046738 9284.0 177.041992 12309.0 194.348221 6115.0 207.230331 6059.0 261.902161 6518.0 267.073517 4442527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114345 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114345 SCANS=11911 97.101082 4307.0 115.039879 5386.0 124.098892 2848.0 133.049316 4597.0 137.045837 1367033.0 170.663589 3581.0 211.137955 2994.0 228.583099 3525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114346 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114346 SCANS=11912 51.537979 2434.0 52.80246 2057.0 60.532681 2665.0 61.149132 2788.0 65.103607 2460.0 66.735924 2573.0 67.017059 2249.0 67.584244 2070.0 68.521111 2219.0 82.391273 2605.0 83.513481 3188.0 92.367531 2709.0 95.685364 2374.0 131.801086 2452.0 133.04953 2448.0 137.046005 1072687.0 152.39946 2565.0 214.917328 3754.0 232.929123 16418.0 234.695877 2218.0 250.939377 8425.0 255.946686 3497.0 268.978455 2800.0 269.136566 18331.0 269.208984 4913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114347 PEPMASS=861.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sennoside B CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O INCHI=InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 INCHIAUX=IPQVTOJGNYVQEO-AIFLABODSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114347 SCANS=11913 69.827133 4556.0 70.755287 4479.0 71.013802 4409.0 92.370003 6385.0 104.27475 3986.0 113.846207 4840.0 149.009369 4148.0 157.962311 4704.0 174.032364 22764.0 187.040329 15670.0 200.04837 7781.0 204.042465 8749.0 209.831802 9235.0 211.040543 18657.0 212.048004 27341.0 216.043335 17406.0 217.013977 4166.0 222.515152 4336.0 223.040375 17573.0 224.047836 146384.0 225.055893 38111.0 227.035034 397711.0 240.042709 30368.0 253.051361 8378.0 255.029953 29702.0 267.069092 4637.0 268.038116 44228.0 269.045502 63313.0 281.046875 21182.0 313.027924 4143.0 323.054504 5099.0 336.085571 9606.0 374.102142 7938.0 383.273682 5338.0 383.653625 4269.0 389.087952 324752.0 417.083313 24653.0 418.092438 47815.0 419.091461 58127.0 429.07724 23559.0 430.086761 26708.0 431.093903 35611.0 432.29364 4517.0 445.075531 5394.0 447.087402 79389.0 448.095734 100988.0 449.102692 75291.0 460.404724 5312.0 463.083313 6081.0 473.066895 4642.0 474.074493 5219.0 475.089691 5324.0 492.083008 6966.0 493.094696 16039.0 536.076538 5363.0 537.082458 46211.0 593.147156 5335.0 609.137207 5273.0 610.150269 23174.0 611.15271 8522.0 654.14093 7731.0 655.151001 32273.0 698.123718 46994.0 699.136902 437073.0 817.19873 83315.0 861.190186 2855252.0 862.195007 24696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114348 PEPMASS=885.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sennoside B CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O INCHI=InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 INCHIAUX=IPQVTOJGNYVQEO-AIFLABODSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114348 SCANS=11914 64.201202 3659.0 66.727158 4246.0 76.765404 4180.0 85.013069 4042.0 85.027969 21054.0 97.027893 6753.0 104.259308 6014.0 118.621109 4492.0 149.734589 4217.0 163.937592 4678.0 185.041901 278197.0 185.060638 8855.0 291.025482 103859.0 292.033997 106029.0 454.086395 3024313.0 616.134705 10136.0 723.119934 8887.0 815.015808 4505.0 815.413269 4349.0 885.18396 1565562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114349 PEPMASS=190.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114349 SCANS=11915 51.8009 9625.0 64.07489 11815.0 92.377838 12109.0 115.30027 9800.0 118.653511 12769.0 146.02536 11425.0 146.38237 10816.0 147.032974 82732.0 162.056442 24415.0 175.027618 5065592.0 190.051117 4564512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114350 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114350 SCANS=11916 67.742653 10535.0 73.942642 9523.0 105.693542 8548.0 107.475662 8973.0 121.05262 9758.0 149.047134 1018677.0 151.498779 8330.0 153.381851 9126.0 160.039642 14796.0 163.063354 10460.0 164.047226 12894.0 164.070587 1029876.0 177.042053 3451284.0 192.06546 6982165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114351 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114351 SCANS=11917 61.01104 27433.0 76.446533 2162.0 87.738167 2485.0 90.605843 2096.0 92.391823 2948.0 96.782257 2252.0 123.964256 3039.0 132.901962 2357.0 134.807465 2094.0 136.238617 3207.0 138.008942 2830.0 146.060028 1858519.0 147.063583 16631.0 150.951019 43573.0 160.038742 2495.0 168.961609 23674.0 178.050385 3295.0 191.97757 2416.0 192.065323 289817.0 301.152649 2763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114352 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114352 SCANS=11918 61.01107 199042.0 62.018841 21623.0 63.026741 9691.0 67.935249 5072.0 68.014793 2286.0 68.261383 2716.0 70.958237 20409.0 71.083412 2375.0 71.806023 2407.0 71.929817 3323.0 72.937286 6740.0 75.977852 2307.0 79.02153 13332.0 82.383263 2427.0 88.968567 3894.0 90.947456 3633.0 92.35955 3564.0 102.948059 5739.0 118.636337 3067.0 118.942673 4646.0 120.940323 9442.0 131.951508 2703.0 138.951263 5082.0 146.059952 2372904.0 147.062988 5683.0 150.950928 372233.0 168.961395 217780.0 176.778534 2474.0 191.977158 12376.0 192.065201 373326.0 214.149078 2379.0 332.358643 2831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114353 PEPMASS=190.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114353 SCANS=11919 66.740967 2169.0 70.851967 1839.0 73.951637 2396.0 80.464798 2024.0 81.903549 1916.0 92.37587 2541.0 94.029221 4442.0 101.951714 23090.0 102.923126 10280.0 102.94886 3492.0 104.283234 2570.0 116.050613 10379.0 118.029877 10345.0 119.056648 2360.0 122.060593 2578.0 132.045135 22887.0 133.029388 13685.0 134.02475 4372.0 136.205124 2462.0 144.045181 117730.0 145.053146 37149.0 145.94165 15781.0 146.024872 47615.0 146.060883 199953.0 148.040207 5237.0 159.032623 8269.0 159.573792 2034.0 160.0401 118290.0 160.055115 4096.0 162.01944 74407.0 190.014481 121579.0 190.050705 17505.0 381.448944 2143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114354 PEPMASS=190.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114354 SCANS=11920 52.084721 2034.0 66.759613 2243.0 73.973503 1829.0 85.22406 2376.0 94.543694 2317.0 97.909126 2305.0 99.925697 4536.0 101.95192 13219.0 102.923782 3530.0 102.948738 2834.0 107.394592 2372.0 116.050903 3477.0 118.030403 3754.0 131.03743 4213.0 132.045288 16840.0 133.029373 8021.0 143.864731 4654.0 144.04509 66807.0 145.053146 23772.0 145.899261 4723.0 145.941727 12309.0 146.025192 9361.0 146.060791 125865.0 146.938507 2949.0 159.032959 3589.0 159.860153 13484.0 160.040085 81130.0 161.893829 2835.0 162.019104 16098.0 162.894791 2587.0 189.851532 4266.0 190.014542 28682.0 190.050095 15637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114355 PEPMASS=488.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C29H27N3O3/c1-19-11-12-20(2)25(15-19)30-27(33)18-32-26-10-6-5-9-23(26)24(16-28(32)34)29(35)31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=KCMNKDJEVZSQSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114355 SCANS=11921 51.624199 2969.0 63.929852 2879.0 67.602928 3095.0 135.337112 3065.0 136.029739 3329.0 149.930969 3343.0 174.507126 3561.0 357.119843 125700.0 470.184601 16488.0 485.422333 11265.0 488.193939 6023041.0 490.996796 5436.0 510.170074 4449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114356 PEPMASS=466.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C29H27N3O3/c1-19-11-12-20(2)25(15-19)30-27(33)18-32-26-10-6-5-9-23(26)24(16-28(32)34)29(35)31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=KCMNKDJEVZSQSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114356 SCANS=11922 50.743092 2720.0 108.214783 2576.0 130.065018 18301.0 132.080719 356154.0 136.209167 3314.0 146.09642 33004.0 158.060089 100669.0 160.075439 22079.0 185.389908 3179.0 186.054764 118975.0 210.097931 4480.0 273.139771 4890.0 289.133179 40124.0 305.127747 85475.0 305.164124 4823.0 317.127899 319776.0 342.822845 3575.0 345.122925 1346850.0 358.155029 11551.0 466.212158 133711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114357 PEPMASS=464.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C29H27N3O3/c1-19-11-12-20(2)25(15-19)30-27(33)18-32-26-10-6-5-9-23(26)24(16-28(32)34)29(35)31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=KCMNKDJEVZSQSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114357 SCANS=11923 55.781521 2446.0 60.932819 2821.0 118.684753 3027.0 120.081947 10651.0 128.050751 35743.0 130.066711 23409.0 140.04924 2701.0 142.066025 28289.0 144.045609 11835.0 156.045181 3363.0 158.00975 3100.0 158.024811 3328.0 158.06131 40897.0 167.028641 2889.0 172.041153 3712.0 176.035126 3097.0 184.041 34111.0 185.047699 2652.0 186.05629 222484.0 191.946091 4057.0 209.930984 8084.0 271.124237 9694.0 273.140717 3167.0 275.118347 12656.0 287.118958 3430.0 299.118103 5592.0 303.114563 42346.0 315.11499 5777.0 317.129791 123735.0 319.109253 29799.0 343.109344 34572.0 464.198334 615882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114358 PEPMASS=107.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxybenzyl alcohol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1cccc(O)c1 INCHI=InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 INCHIAUX=OKVJCVWFVRATSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114358 SCANS=11924 51.02367 54593.0 51.09621 8894.0 53.039291 800845.0 53.886829 7579.0 55.01857 134309.0 63.362759 8494.0 77.039223 46132.0 79.05481 1315355.0 81.034042 111313.0 82.405083 8468.0 95.049583 484685.0 97.008179 19324.0 105.04493 134476.0 107.049492 4726542.0 118.660316 11349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114359 PEPMASS=351.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-1-(2-methylphenyl)-1,3-dihydropy rimidine-2,4,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N1C(=O)N=C(O)C(=Cc2ccc3c(c2)OCO3)C1=O INCHI=InChI=1S/C19H14N2O5/c1-11-4-2-3-5-14(11)21-18(23)13(17(22)20-19(21)24)8-12-6-7-15-16(9-12)26-10-25-15/h2-9H,10H2,1H3,(H,20,22,24)/b13-8+ INCHIAUX=YBKMZHQHBYBMJF-MDWZMJQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114359 SCANS=11925 57.451618 2234.0 58.7537 3379.0 65.038933 2817.0 79.610428 2292.0 90.976753 4176.0 106.310867 2402.0 118.661537 2611.0 130.065262 2677.0 134.06015 14977.0 135.044083 10972.0 144.204346 2441.0 145.028122 14518.0 149.660339 2814.0 151.038849 4042.0 159.031006 13595.0 160.038284 3270.0 163.03891 4569.0 170.023529 21304.0 172.0392 36875.0 175.038635 42310.0 176.033981 95127.0 186.018555 2917.0 188.034073 37757.0 189.018005 4865.0 190.049591 18123.0 195.231522 2596.0 200.034103 28286.0 206.044098 3959.0 207.027527 4709.0 218.044342 54422.0 219.028336 30146.0 222.091293 3345.0 232.075607 3280.0 240.101486 19220.0 244.023743 99024.0 250.086288 53043.0 262.086334 5844.0 265.228729 2623.0 278.080933 33807.0 284.058929 4091.0 290.081451 22823.0 302.071045 4150.0 308.091187 176381.0 334.966553 3138.0 346.058472 5021.0 351.096924 1274960.0 351.202393 23747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114360 PEPMASS=368.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cefaclor CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(O)=NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1 INCHI=InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 INCHIAUX=QYIYFLOTGYLRGG-GPCCPHFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114360 SCANS=11926 50.19585 2654.0 62.894798 2429.0 66.585091 2522.0 79.054482 10687.0 82.376778 2707.0 91.054459 30753.0 106.065163 399173.0 114.001266 3027.0 118.04055 3162.0 118.065086 62096.0 119.049217 11899.0 131.967102 14505.0 136.175751 2418.0 142.24472 2324.0 145.076309 5181.0 145.982864 9595.0 146.059799 37605.0 148.340225 2644.0 157.076157 89223.0 173.071671 3480.0 174.055038 514247.0 177.048767 17873.0 177.972336 31414.0 191.039734 5787.0 191.081482 41815.0 192.048523 4253.0 204.984222 4808.0 205.042786 6149.0 295.030212 4364.0 307.030243 46749.0 323.025452 54243.0 332.15683 2959.0 351.020294 4682.0 358.145081 2626.0 368.045502 16030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114361 PEPMASS=420.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-5-methoxy-3-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2- d]pyrazole-5-carbonitrile CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C21H17N5O5/c1-11-17-18(12-8-15(26(28)29)19(27)16(9-12)30-2)14(10-22)20(23)31-21(17)25(24-11)13-6-4-3-5-7-13/h3-9,18,27H,23H2,1-2H3 INCHIAUX=BLRIMLPHWMZFCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114361 SCANS=11927 92.39444 3517.0 92.439934 2609.0 93.057228 6230.0 109.707222 2472.0 118.06498 3950.0 150.056412 3376.0 175.086761 4533.0 185.070709 4456.0 197.034271 6792.0 200.081146 4912.0 214.049561 33293.0 227.045074 6494.0 228.053589 4840.0 237.102661 3352.0 244.048096 4079.0 245.055771 17852.0 246.064819 5185.0 249.049896 10773.0 251.089462 11127.0 253.096939 16829.0 260.069885 2831.0 262.097687 19224.0 263.080719 11760.0 275.08017 5714.0 277.097534 42526.0 278.103088 6513.0 290.092346 32240.0 291.10379 5669.0 292.108063 35330.0 293.084564 4034.0 305.091003 3127.0 306.098846 16950.0 307.1073 31030.0 308.100403 8575.0 320.103119 57579.0 321.085358 5989.0 323.10141 6034.0 336.096619 11454.0 337.105103 137743.0 354.10788 335311.0 402.116638 4073.0 420.129486 1957140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114362 PEPMASS=418.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-5-methoxy-3-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2- d]pyrazole-5-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C21H17N5O5/c1-11-17-18(12-8-15(26(28)29)19(27)16(9-12)30-2)14(10-22)20(23)31-21(17)25(24-11)13-6-4-3-5-7-13/h3-9,18,27H,23H2,1-2H3 INCHIAUX=BLRIMLPHWMZFCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114362 SCANS=11928 51.051552 2369.0 60.882751 2681.0 65.014023 9596.0 66.756569 3028.0 67.565247 2421.0 67.967148 2145.0 73.969559 2927.0 74.439407 2107.0 104.304688 3339.0 109.675743 2663.0 117.962173 2431.0 118.676598 2971.0 136.239166 3778.0 146.961578 3114.0 179.74263 2462.0 282.763062 2358.0 285.093048 3056.0 328.106934 5072.0 337.069733 14561.0 338.076935 16089.0 352.093903 87316.0 375.11087 2961.0 418.115601 65215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114363 PEPMASS=413.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-epi-Sclerotiorin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1 INCHI=InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21-/m0/s1 INCHIAUX=SWJLTKXURNHVHE-SGAXEVNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114363 SCANS=11929 67.144447 2677.0 82.399292 2730.0 83.784813 2598.0 92.378014 3200.0 95.829857 2889.0 111.282982 2670.0 117.066933 2513.0 191.032364 4628.0 303.1138 4060.0 313.142303 19094.0 353.091553 13723.0 355.154388 5623.0 413.111725 1764830.0 431.122131 11466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114364 PEPMASS=391.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-epi-Sclerotiorin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1 INCHI=InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21-/m0/s1 INCHIAUX=SWJLTKXURNHVHE-SGAXEVNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114364 SCANS=11930 55.05463 3162.0 57.07024 3125.0 58.792992 2399.0 60.54134 2650.0 63.819462 2483.0 63.935429 3208.0 67.054688 29465.0 69.069969 4145.0 81.070038 10544.0 83.085678 4081.0 90.322906 2850.0 93.06958 4045.0 95.085953 3236.0 101.895561 2960.0 104.29586 3303.0 107.085297 17397.0 109.10099 62386.0 119.085228 2928.0 121.101257 4563.0 132.350571 2827.0 133.10141 5078.0 135.116592 13776.0 145.101532 4075.0 149.022934 15310.0 152.217636 2949.0 155.084442 4204.0 169.101044 3299.0 170.891571 2695.0 181.004883 172702.0 181.100342 3296.0 183.02063 4527.0 183.079575 3716.0 191.033295 13833.0 197.096695 3594.0 197.132187 5140.0 199.014679 14329.0 205.041077 10482.0 207.02063 30582.0 207.056076 5413.0 207.115936 4432.0 208.999466 93117.0 209.034439 4525.0 210.103882 3995.0 211.074341 12327.0 211.111465 14085.0 211.147614 4799.0 212.082581 11333.0 219.056808 6678.0 221.035187 3551.0 221.131622 5641.0 225.127213 14278.0 229.040237 4363.0 233.036301 6905.0 233.073944 3319.0 235.014282 7058.0 239.106079 6496.0 239.14212 22692.0 243.058365 3243.0 246.079956 4860.0 247.051453 57542.0 249.031265 4557.0 249.126602 4748.0 253.119431 3410.0 256.061432 3986.0 257.108643 6265.0 259.051147 23137.0 260.058655 3196.0 261.0672 5037.0 267.138184 13986.0 271.133728 4596.0 274.074524 15257.0 275.047699 19983.0 275.118103 15584.0 277.062012 12559.0 285.102875 11730.0 289.099792 4542.0 303.113953 998099.0 306.101013 96208.0 307.108246 24774.0 313.101776 3657.0 313.141205 31512.0 322.322906 2902.0 331.07428 3537.0 331.108337 137040.0 349.119232 776653.0 391.129791 1165150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114365 PEPMASS=242.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Deazauridine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2 INCHIAUX=CBOKZNLSFMZJJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114365 SCANS=11931 59.01339 7061.0 66.034439 35346.0 67.018417 3214.0 68.013847 4049.0 68.997864 11010.0 71.013603 6178.0 71.433121 3429.0 80.050247 50772.0 89.024269 4590.0 94.029778 4693.0 95.013603 5360.0 99.008759 5699.0 101.024193 17440.0 108.045303 11975.0 110.024719 4103914.0 110.328011 3326.0 112.003616 5258.0 112.040443 13915.0 113.985588 3176.0 118.660812 3074.0 120.045288 5827.0 122.024483 6593.0 124.040329 295872.0 126.095268 2666.0 129.01857 3869.0 132.045258 7346.0 134.024612 112211.0 134.060654 3340.0 136.039963 5560.0 146.961243 3022.0 147.032852 5215.0 148.040009 33947.0 150.056274 3463.0 152.035278 473596.0 160.039261 3743.0 162.019913 6149.0 164.034943 13595.0 166.050919 5472.0 174.955551 4964.0 176.035309 186281.0 176.052643 6944.0 178.050766 27024.0 182.045319 13228.0 185.91066 14245.0 194.045639 45792.0 206.045853 40899.0 210.164719 3922.0 224.056686 100284.0 242.0672 4018979.0 251.167221 2996.0 255.219925 3130.0 259.895416 3486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114366 PEPMASS=266.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Deazauridine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2 INCHIAUX=CBOKZNLSFMZJJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114366 SCANS=11932 73.954079 2320.0 79.021278 4158.0 82.400391 2528.0 134.021225 28917.0 155.031509 3987.0 160.951538 3730.0 174.302612 2469.0 185.394211 2471.0 188.450409 2261.0 209.679596 7547.0 217.320297 2426.0 220.954956 3081.0 266.062958 1622767.0 285.767975 2445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114367 PEPMASS=244.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Deazauridine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2 INCHIAUX=CBOKZNLSFMZJJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114367 SCANS=11933 50.538471 2270.0 55.018139 4727.0 57.033909 13603.0 61.010948 3627.0 63.43837 2136.0 66.523621 2450.0 69.03373 9694.0 71.922073 2389.0 73.028641 12780.0 75.916649 2507.0 79.021591 2740.0 80.928543 2890.0 82.397942 2636.0 84.960007 19110.0 85.028252 16642.0 92.378754 3936.0 97.02816 4681.0 103.038696 2477.0 112.039169 2338654.0 115.038673 17723.0 133.049347 44972.0 163.976517 10487.0 165.958191 14494.0 165.971146 13249.0 180.983658 5383.0 181.986481 11268.0 182.980255 9957.0 183.966507 30934.0 183.98288 13154.0 210.014923 5844.0 243.970856 4260.0 244.081024 44641.0 261.944458 3117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114368 PEPMASS=466.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-ethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-2-20-9-5-7-13-25(20)30-27(33)19-32-26-14-8-6-12-23(26)24(17-28(32)34)29(35)31-16-15-21-10-3-4-11-22(21)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=GSAQMCFIOIUNEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114368 SCANS=11934 53.940361 2366.0 92.363701 3014.0 103.070473 3149.0 104.268959 2957.0 118.634483 3584.0 130.065186 21511.0 132.080872 240478.0 146.09668 22903.0 158.060257 82419.0 160.075897 22500.0 165.69371 2761.0 186.054962 91530.0 273.138458 5246.0 289.134521 27491.0 305.128174 73993.0 317.128113 288076.0 322.072266 2911.0 345.123322 1213401.0 358.154266 3913.0 466.212128 108229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114369 PEPMASS=488.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-ethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-2-20-9-5-7-13-25(20)30-27(33)19-32-26-14-8-6-12-23(26)24(17-28(32)34)29(35)31-16-15-21-10-3-4-11-22(21)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=GSAQMCFIOIUNEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114369 SCANS=11935 57.920719 2968.0 58.24308 3282.0 84.736908 3059.0 357.120819 134750.0 470.182983 5701.0 488.19455 4986133.0 499.44455 3441.0 506.212921 3393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114370 PEPMASS=464.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-ethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-2-20-9-5-7-13-25(20)30-27(33)19-32-26-14-8-6-12-23(26)24(17-28(32)34)29(35)31-16-15-21-10-3-4-11-22(21)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=GSAQMCFIOIUNEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114370 SCANS=11936 54.013199 2238.0 72.966072 2645.0 73.961327 2291.0 79.961456 2434.0 92.384903 3076.0 104.520187 2510.0 120.081596 4979.0 128.050308 30409.0 130.066101 23887.0 140.050552 3383.0 142.066132 30828.0 144.045517 12925.0 157.05368 4236.0 158.06105 39187.0 168.04512 4656.0 172.040344 5295.0 184.040848 32375.0 186.056152 199647.0 188.820709 2847.0 191.94577 3854.0 212.090744 3548.0 271.126221 3239.0 275.118713 11499.0 291.112915 3432.0 299.118408 9966.0 301.099335 3033.0 303.113831 40361.0 315.114441 6035.0 317.129425 102967.0 319.07312 2698.0 319.108643 22006.0 329.087738 2563.0 343.108185 23559.0 428.602875 2682.0 436.20108 2906.0 464.197754 707755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114371 PEPMASS=466.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroq uinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H25N3O4/c1-35-22-10-6-9-21(15-22)29-26(32)18-31-25-12-5-4-11-23(25)24(16-27(31)33)28(34)30-14-13-19-7-2-3-8-20(19)17-30/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,32) INCHIAUX=IFJOEEYQNQPPHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114371 SCANS=11937 63.68483 2412.0 107.037193 2934.0 116.050583 4663.0 122.060478 24699.0 128.0504 50398.0 130.066208 26765.0 132.045334 2900.0 140.050674 4617.0 142.066193 38421.0 144.045212 10835.0 157.052963 6000.0 158.024567 3774.0 158.060883 48457.0 159.307037 2736.0 168.045609 4412.0 172.039932 5543.0 183.047577 3052.0 184.039764 35835.0 186.055695 305257.0 207.9953 12090.0 271.123993 5350.0 273.140747 3511.0 274.125427 4412.0 275.118652 20778.0 287.118622 3515.0 289.133575 4635.0 299.119781 5925.0 301.098969 4842.0 303.1138 77090.0 315.116119 4836.0 317.129242 165274.0 319.108063 44566.0 343.108429 100360.0 369.958344 2741.0 466.177307 983452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114372 PEPMASS=490.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroq uinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H25N3O4/c1-35-22-10-6-9-21(15-22)29-26(32)18-31-25-12-5-4-11-23(25)24(16-27(31)33)28(34)30-14-13-19-7-2-3-8-20(19)17-30/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,32) INCHIAUX=IFJOEEYQNQPPHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114372 SCANS=11938 55.201981 2820.0 59.21468 2909.0 70.953293 3255.0 74.394089 3264.0 82.390556 3038.0 273.805084 3484.0 359.099762 124226.0 472.16272 16443.0 490.173218 4277899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114373 PEPMASS=512.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroq uinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H25N3O4/c1-35-22-10-6-9-21(15-22)29-26(32)18-31-25-12-5-4-11-23(25)24(16-27(31)33)28(34)30-14-13-19-7-2-3-8-20(19)17-30/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,32) INCHIAUX=IFJOEEYQNQPPHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114373 SCANS=11939 58.00349 2843.0 85.467117 2311.0 130.067139 3895.0 136.218613 2889.0 186.056152 21540.0 315.63028 2755.0 343.112183 3360.0 466.177734 120580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114374 PEPMASS=468.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroq uinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H25N3O4/c1-35-22-10-6-9-21(15-22)29-26(32)18-31-25-12-5-4-11-23(25)24(16-27(31)33)28(34)30-14-13-19-7-2-3-8-20(19)17-30/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,32) INCHIAUX=IFJOEEYQNQPPHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114374 SCANS=11940 66.684372 2293.0 82.395126 2457.0 92.369873 3389.0 93.544258 2461.0 94.624603 2772.0 99.357391 2658.0 104.27964 2885.0 130.064285 11223.0 132.080765 379961.0 146.096252 20986.0 158.060028 66615.0 160.074814 13730.0 186.054688 80969.0 199.048279 2777.0 209.804504 3394.0 289.13443 22103.0 305.127258 52038.0 317.127808 211806.0 345.122925 893942.0 358.154877 6709.0 468.19165 142386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114375 PEPMASS=329.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(4-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2cc(OC)c(OC)cc2OC)cc1 INCHI=InChI=1S/C19H20O5/c1-21-15-8-5-13(6-9-15)16(20)10-7-14-11-18(23-3)19(24-4)12-17(14)22-2/h5-12H,1-4H3/b10-7+ INCHIAUX=XWQOUAAFTLPOSW-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114375 SCANS=11941 53.039169 11387.0 61.047401 2830.0 73.942871 3013.0 77.038834 3612.0 79.054733 13290.0 82.425613 2569.0 92.026016 3342.0 92.365143 4326.0 95.049217 3171.0 98.984299 186201.0 121.064507 19375.0 123.902153 2623.0 131.049255 4012.0 135.044144 2212099.0 136.188126 2821.0 145.064606 4956.0 149.02327 11355.0 161.05986 59200.0 174.99231 56206.0 176.989273 32724.0 181.085449 3478.0 185.373672 3405.0 190.062454 6247.0 191.035934 3126.0 193.086349 6951.0 206.057037 6195.0 221.080811 133648.0 241.001465 3232.0 250.999405 6565.0 252.114517 4096.0 252.996857 22434.0 253.084244 3335.0 264.872559 3135.0 265.085052 4290.0 267.101746 4691.0 279.101044 4401.0 280.109222 30913.0 281.080231 15647.0 287.127594 24439.0 296.103729 17269.0 298.118225 4860.0 299.091187 18395.0 311.12738 595812.0 314.074524 2928.0 314.111053 21210.0 329.137909 1483530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114376 PEPMASS=351.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(4-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2cc(OC)c(OC)cc2OC)cc1 INCHI=InChI=1S/C19H20O5/c1-21-15-8-5-13(6-9-15)16(20)10-7-14-11-18(23-3)19(24-4)12-17(14)22-2/h5-12H,1-4H3/b10-7+ INCHIAUX=XWQOUAAFTLPOSW-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114376 SCANS=11942 56.84576 2212.0 66.466179 2232.0 73.93235 2483.0 82.375778 3607.0 84.940727 2149.0 90.976837 4432.0 104.26001 3025.0 157.60405 2623.0 237.016571 2599.0 311.090607 17573.0 350.991364 26485.0 351.12027 1277059.0 369.130341 12769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114377 PEPMASS=195.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Hexylresorcinol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCc1ccc(O)cc1O INCHI=InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3 INCHIAUX=WFJIVOKAWHGMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114377 SCANS=11943 50.114231 2122.0 53.002541 17579.0 57.070278 185481.0 71.952133 13607.0 76.771301 2499.0 81.821358 2358.0 82.167252 2269.0 84.959702 4394.0 85.101311 261153.0 92.392067 2276.0 95.049156 5572.0 109.957703 2851.0 111.043892 589168.0 112.966423 4176.0 112.978363 4827.0 118.668228 2419.0 121.100563 2577.0 123.043854 27292.0 124.047188 31341.0 128.792404 2645.0 130.989044 3205.0 167.069901 21529.0 167.140549 2297.0 195.137604 657638.0 200.972824 2872.0 214.233963 2439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114378 PEPMASS=193.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Hexylresorcinol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCc1ccc(O)cc1O INCHI=InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3 INCHIAUX=WFJIVOKAWHGMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114378 SCANS=11944 57.773781 2146.0 62.30859 2284.0 65.827751 1939.0 69.467293 2040.0 73.974182 2164.0 76.680603 2384.0 89.925148 2611.0 90.933388 43789.0 104.313118 3112.0 108.021858 2481.0 109.0289 2714.0 121.029053 15250.0 122.037514 2995.0 125.078056 2258.0 128.995728 2222.0 131.712692 2549.0 149.133484 20936.0 151.112503 11020.0 162.243713 2135.0 192.989395 61720.0 193.12326 943132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114379 PEPMASS=194.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Hexylresorcinol CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCc1ccc(O)cc1O INCHI=InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3 INCHIAUX=WFJIVOKAWHGMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114379 SCANS=11945 51.75436 2123.0 56.96508 2372.0 72.547127 1911.0 79.454887 2109.0 104.300743 2067.0 104.30806 2024.0 105.033302 40135.0 111.968536 3296.0 117.971809 2185.0 123.0438 474703.0 123.518959 2155.0 149.05928 4124.0 185.51796 2185.0 194.114441 7747.0 194.131531 8889.0 194.153763 8703.0 263.793671 2632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114380 PEPMASS=369.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1873725 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 INCHI=InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15?/m0/s1 INCHIAUX=RJWJHRPNHPHBRN-KNZMTWEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114380 SCANS=11946 60.1292 2569.0 65.30822 2461.0 67.683388 2299.0 68.306503 2748.0 70.812592 2664.0 81.61998 2449.0 92.387154 3233.0 114.826118 2596.0 118.662827 3133.0 127.685951 2929.0 199.624039 2665.0 203.052368 31844.0 211.911209 3259.0 275.773682 3034.0 279.502655 2807.0 369.11499 2680471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114381 PEPMASS=391.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1873725 CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 INCHI=InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15?/m0/s1 INCHIAUX=RJWJHRPNHPHBRN-KNZMTWEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114381 SCANS=11947 53.591839 1985.0 59.013481 4317.0 70.014893 2596.0 71.013519 4604.0 79.352364 2204.0 88.403168 2289.0 89.023987 8043.0 92.396896 3067.0 99.045128 4568.0 104.311287 2648.0 119.034973 3381.0 119.694221 2229.0 137.060455 5809.0 139.039871 16380.0 165.05545 24274.0 175.704453 2363.0 179.056152 11233.0 183.065918 203453.0 184.23822 2084.0 185.425797 2501.0 201.913589 2489.0 209.025604 3836.0 209.045486 5214.0 345.118866 65296.0 357.934753 2380.0 391.124542 74177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114382 PEPMASS=381.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1873725 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 INCHI=InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15?/m0/s1 INCHIAUX=RJWJHRPNHPHBRN-KNZMTWEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114382 SCANS=11948 60.540272 2088.0 66.133583 2111.0 82.413292 2271.0 92.393631 2754.0 104.14547 2546.0 128.773514 2390.0 150.03125 2843.0 270.045837 2232.0 335.96109 2581.0 381.097473 13185.0 593.045959 2413.0 613.028748 2528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114383 PEPMASS=502.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(methylethyl)phenyl]-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl) hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C30H29N3O3/c1-20(2)21-11-13-24(14-12-21)31-28(34)19-33-27-10-6-5-9-25(27)26(17-29(33)35)30(36)32-16-15-22-7-3-4-8-23(22)18-32/h3-14,17,20H,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=CNYRVOURKYIGPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114383 SCANS=11949 56.613209 2769.0 57.849682 3013.0 58.527981 4116.0 58.590061 2979.0 66.731812 4443.0 68.836021 3824.0 94.208656 3273.0 118.633636 2723.0 129.717224 3133.0 135.678543 3269.0 199.546387 3738.0 202.669754 3005.0 232.268433 3336.0 317.130035 3641.0 367.105164 4315.0 371.136261 91722.0 381.109192 4803.0 484.196655 18872.0 487.182831 4216.0 502.20932 5875217.0 511.21283 3829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114384 PEPMASS=480.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(methylethyl)phenyl]-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl) hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C30H29N3O3/c1-20(2)21-11-13-24(14-12-21)31-28(34)19-33-27-10-6-5-9-25(27)26(17-29(33)35)30(36)32-16-15-22-7-3-4-8-23(22)18-32/h3-14,17,20H,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=CNYRVOURKYIGPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114384 SCANS=11950 52.654961 2291.0 66.737106 2775.0 74.621078 2673.0 130.064865 13461.0 132.080688 259754.0 146.096405 21566.0 158.060013 77686.0 160.075363 17681.0 186.054779 93406.0 206.081253 3692.0 232.888535 3007.0 242.661469 2635.0 270.975922 3175.0 273.140869 3926.0 289.134064 31802.0 305.127472 73308.0 317.127777 255497.0 343.10614 24117.0 344.112183 2806.0 345.122711 1167077.0 358.154266 12722.0 363.253845 3479.0 439.03891 3210.0 480.22879 106710.0 488.922363 3024.0 507.719879 2891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114385 PEPMASS=478.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(methylethyl)phenyl]-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl) hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C30H29N3O3/c1-20(2)21-11-13-24(14-12-21)31-28(34)19-33-27-10-6-5-9-25(27)26(17-29(33)35)30(36)32-16-15-22-7-3-4-8-23(22)18-32/h3-14,17,20H,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=CNYRVOURKYIGPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114385 SCANS=11951 52.77565 2528.0 53.7201 2516.0 63.630779 2780.0 97.439499 2812.0 104.271294 3201.0 116.050072 5292.0 128.050476 60655.0 130.066437 34328.0 132.045578 3335.0 132.082184 4444.0 134.097839 21559.0 136.199921 3160.0 140.050568 5113.0 142.066284 50844.0 144.04538 17026.0 156.045364 5495.0 157.053497 17105.0 158.024918 4662.0 158.061127 78207.0 168.045059 12454.0 172.040756 5962.0 176.035767 3306.0 184.040741 61952.0 186.056046 381819.0 197.190536 2824.0 269.110291 4428.0 271.124664 11068.0 274.124298 3601.0 275.117584 22760.0 287.1185 5416.0 289.134552 4310.0 299.119659 13348.0 303.113983 97166.0 306.94458 3430.0 315.113403 16683.0 317.129395 162840.0 319.108368 31850.0 343.108276 104313.0 393.981079 11341.0 478.213562 1154739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114386 PEPMASS=524.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(methylethyl)phenyl]-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl) hydroquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C30H29N3O3/c1-20(2)21-11-13-24(14-12-21)31-28(34)19-33-27-10-6-5-9-25(27)26(17-29(33)35)30(36)32-16-15-22-7-3-4-8-23(22)18-32/h3-14,17,20H,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=CNYRVOURKYIGPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114386 SCANS=11952 52.216629 2392.0 60.53545 2855.0 65.031387 2364.0 66.231644 2528.0 92.705002 2981.0 104.283623 3016.0 106.820007 2474.0 119.931503 2557.0 128.050003 3008.0 130.065674 3357.0 136.201462 2956.0 143.202576 2790.0 149.930252 2894.0 157.962143 2669.0 158.060745 4935.0 178.283096 2784.0 183.135864 3145.0 184.040451 3466.0 185.391449 2860.0 186.056061 38313.0 303.11438 5104.0 307.547546 2884.0 317.128845 14525.0 343.107605 14819.0 478.213287 214451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114387 PEPMASS=365.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(acetyloxymethyl)-7-(butanoylamino)-6-oxo-2H,7H,7aH-azetidino[2,1-b]1,3-thia zine-4-carboxylic acid CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(O)=NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12 INCHI=InChI=1S/C14H18N2O6S/c1-3-4-9(18)15-10-12(19)16-11(14(20)21)8(5-22-7(2)17)6-23-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21) INCHIAUX=DJLOKMQBWZXCBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114387 SCANS=11953 54.152691 2434.0 55.732861 2532.0 58.275261 2544.0 82.579903 2827.0 90.031616 65738.0 92.046997 5185.0 111.321259 2504.0 113.829643 2600.0 118.670753 3181.0 133.073807 38029.0 134.020187 4698.0 136.225464 3145.0 141.048157 3296.0 144.150375 2570.0 150.052521 180704.0 150.982391 12573.0 173.99855 11561.0 177.993195 117273.0 179.000977 96395.0 191.026154 3796.0 192.008865 258496.0 194.004395 5237.0 194.024475 137668.0 194.043823 4968.0 208.134583 2840.0 217.052963 3621.0 217.076981 89006.0 227.003616 2723.0 233.071716 12508.0 234.018951 3548.0 235.013779 25570.0 261.06662 880132.0 279.077271 40112.0 302.093018 12600.0 305.056244 1372352.0 310.341583 2588.0 321.087708 15777.0 365.077301 864156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114388 PEPMASS=341.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(acetyloxymethyl)-7-(butanoylamino)-6-oxo-2H,7H,7aH-azetidino[2,1-b]1,3-thia zine-4-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(O)=NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12 INCHI=InChI=1S/C14H18N2O6S/c1-3-4-9(18)15-10-12(19)16-11(14(20)21)8(5-22-7(2)17)6-23-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21) INCHIAUX=DJLOKMQBWZXCBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114388 SCANS=11954 50.025719 2310.0 51.459221 2098.0 52.827801 2130.0 59.01347 39797.0 60.553101 2700.0 69.065292 2480.0 73.971962 2357.0 84.849113 2164.0 93.007072 2361.0 112.022346 2412.0 118.682404 2670.0 124.021873 2500.0 126.056084 349432.0 130.276093 2516.0 133.040482 3035.0 144.048645 9677.0 147.771225 2238.0 150.001846 11091.0 151.052094 3197.0 153.066788 5494.0 153.996155 5455.0 156.012421 17815.0 158.006409 2832.0 167.028458 32555.0 170.028305 36893.0 193.080109 2976.0 203.08342 18697.0 221.092819 2916.0 237.070114 42938.0 247.07251 3540.0 263.103607 3766.0 281.060028 16497.0 300.289124 2379.0 341.131775 5651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114389 PEPMASS=683.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(acetyloxymethyl)-7-(butanoylamino)-6-oxo-2H,7H,7aH-azetidino[2,1-b]1,3-thia zine-4-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(O)=NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12 INCHI=InChI=1S/C14H18N2O6S/c1-3-4-9(18)15-10-12(19)16-11(14(20)21)8(5-22-7(2)17)6-23-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21) INCHIAUX=DJLOKMQBWZXCBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114389 SCANS=11955 59.01339 111939.0 59.016781 4068.0 60.348579 3357.0 62.579571 2755.0 68.256042 3152.0 86.060898 4315.0 98.061096 6885.0 104.038139 4763.0 104.303177 4917.0 111.554466 3356.0 112.022697 3924.0 126.056122 777862.0 127.058594 3612.0 136.027481 4674.0 144.049057 4046.0 150.001968 19432.0 151.051346 19141.0 153.067001 13715.0 153.996765 14948.0 156.012695 53052.0 167.02861 87752.0 170.028183 56148.0 193.080444 7492.0 194.016281 3837.0 203.082932 63672.0 221.092804 3763.0 235.073746 4667.0 237.070572 245858.0 247.072098 15693.0 251.10437 3746.0 281.060333 345212.0 295.09256 3248.0 297.09137 32963.0 318.558441 3653.0 341.08194 40921.0 486.587372 3294.0 637.690918 3388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114390 PEPMASS=286.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)CS2)cc(OC)c1O INCHI=InChI=1S/C12H15NO5S/c1-17-8-3-6(4-9(18-2)10(8)14)11-13-7(5-19-11)12(15)16/h3-4,7,11,13-14H,5H2,1-2H3,(H,15,16) INCHIAUX=RZIREYLLBTUPAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114390 SCANS=11956 51.447941 2235.0 54.61137 2571.0 58.99535 23274.0 62.789021 2563.0 70.0289 5760.0 75.800377 2701.0 76.021713 6153.0 77.164146 2286.0 77.469498 2691.0 86.006073 74518.0 86.990067 24880.0 88.02549 2477.0 88.033669 3384.0 88.039398 74507.0 95.048897 4086.0 105.00013 4511.0 118.66835 4232.0 123.043671 27511.0 132.011169 236698.0 132.159546 2643.0 140.046677 39517.0 153.054214 18764.0 155.069916 40047.0 167.070114 149656.0 178.049316 11153.0 182.080978 245141.0 193.073227 116112.0 194.080627 9998.0 199.042053 83340.0 206.080612 5883.0 208.041656 13859.0 223.04187 19569.0 240.068207 70175.0 262.929352 3438.0 286.073669 1432591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114391 PEPMASS=284.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)CS2)cc(OC)c1O INCHI=InChI=1S/C12H15NO5S/c1-17-8-3-6(4-9(18-2)10(8)14)11-13-7(5-19-11)12(15)16/h3-4,7,11,13-14H,5H2,1-2H3,(H,15,16) INCHIAUX=RZIREYLLBTUPAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114391 SCANS=11957 62.500309 2660.0 69.001419 1987.0 83.614799 2254.0 103.741997 2116.0 104.317383 2977.0 104.32486 2495.0 110.393379 2738.0 176.034561 9764.0 191.059265 28876.0 206.081909 89400.0 213.054413 2298.0 283.837433 2741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114392 PEPMASS=453.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl 3-phenylpropanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)CCc2ccccc2)cc1OC INCHI=InChI=1S/C26H22O6/c1-29-21-14-13-18(16-22(21)30-2)25-26(24(28)19-10-6-7-11-20(19)31-25)32-23(27)15-12-17-8-4-3-5-9-17/h3-11,13-14,16H,12,15H2,1-2H3 INCHIAUX=ICNUIDJTBVHFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114392 SCANS=11958 82.389252 4344.0 118.640022 4344.0 211.03299 3841.0 258.089722 3509.0 320.064941 14779.0 321.073181 142083.0 377.616516 3478.0 384.736877 3333.0 435.120209 5407.0 438.104889 4627.0 453.130432 4769352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114393 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,2'-DIHYDROXYFLAVONE CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11-13(18)8-15(19-14(11)7-9)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=NUGPQONICGTVNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114393 SCANS=11959 61.450031 2219.0 62.2882 2396.0 82.405853 2729.0 95.533577 3001.0 96.960274 2494.0 112.212936 2594.0 127.209267 3237.0 133.030029 2681.0 135.008835 3436.0 157.983109 3193.0 197.06015 4350.0 208.052811 4088.0 208.346069 12379.0 209.061172 15603.0 216.92247 5789.0 224.047119 16613.0 225.05603 13866.0 234.932602 6211.0 252.040039 2920.0 253.050766 3756051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114394 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,2'-DIHYDROXYFLAVONE CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11-13(18)8-15(19-14(11)7-9)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=NUGPQONICGTVNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114394 SCANS=11960 73.946213 2980.0 96.385696 2356.0 105.651497 2090.0 118.640587 2352.0 191.081573 2224.0 253.875839 2948.0 277.047089 507502.0 277.141144 18880.0 277.17627 4786.0 294.918243 2996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114395 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,2'-DIHYDROXYFLAVONE CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11-13(18)8-15(19-14(11)7-9)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=NUGPQONICGTVNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114395 SCANS=11961 69.076408 2056.0 71.521294 2183.0 73.950233 2638.0 83.1222 2192.0 104.28302 2966.0 127.511147 2565.0 136.491287 2766.0 137.02359 29547.0 181.064026 3456.0 185.386536 2496.0 199.075546 52496.0 201.919968 2559.0 213.922577 11708.0 227.069763 25538.0 237.053436 4152.0 255.065155 2036058.0 256.122772 3110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114396 PEPMASS=290.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C14H15N3O4/c1-21-11-4-2-9(3-5-11)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LMLSSYWZBJKKEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114396 SCANS=11962 52.26075 2505.0 59.19162 2464.0 59.423721 2218.0 74.676224 2792.0 83.060547 2971.0 85.162781 2702.0 92.372864 3338.0 95.060593 16761.0 110.071281 687530.0 125.059883 3162.0 135.044022 1521799.0 138.066025 60898.0 244.107773 296549.0 248.901306 3610.0 266.909821 2758.0 267.058228 5113.0 272.102478 100650.0 290.113068 882743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114397 PEPMASS=288.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C14H15N3O4/c1-21-11-4-2-9(3-5-11)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LMLSSYWZBJKKEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114397 SCANS=11963 67.029556 9001.0 73.961594 2764.0 76.975227 1935.0 81.045624 33092.0 89.86274 2049.0 92.387154 2352.0 93.045624 28410.0 94.641418 2124.0 150.055939 63683.0 151.040207 11761.0 169.139999 2492.0 175.027786 3415.0 190.050873 21395.0 226.098358 3603.0 244.108444 65657.0 270.089478 13898.0 287.774414 2785.0 288.098969 356336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114398 PEPMASS=482.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methoxy-5-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbon yl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O4/c1-19-11-12-26(36-2)24(15-19)30-27(33)18-32-25-10-6-5-9-22(25)23(16-28(32)34)29(35)31-14-13-20-7-3-4-8-21(20)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=BIVJGGILAZXCBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114398 SCANS=11964 51.444439 3245.0 62.911861 2830.0 71.131912 2584.0 82.091827 2773.0 92.367264 3659.0 106.612167 3008.0 107.036247 2944.0 125.474403 3483.0 130.065018 29114.0 132.080643 25273.0 133.050705 3453.0 135.06694 2968.0 136.461227 3092.0 146.059723 24277.0 146.096115 43089.0 147.067688 6856.0 150.09108 19107.0 156.045273 3273.0 157.953033 3219.0 158.059906 158440.0 160.0755 107159.0 163.062057 6732.0 178.085449 17284.0 186.054703 376680.0 199.051025 4972.0 214.049118 15367.0 273.138885 5015.0 287.116821 6942.0 289.133545 6834.0 305.127747 360538.0 317.127472 201075.0 329.926208 3331.0 345.122772 2550176.0 416.277222 3307.0 482.20636 249108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114399 PEPMASS=504.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methoxy-5-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbon yl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O4/c1-19-11-12-26(36-2)24(15-19)30-27(33)18-32-25-10-6-5-9-22(25)23(16-28(32)34)29(35)31-14-13-20-7-3-4-8-21(20)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=BIVJGGILAZXCBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114399 SCANS=11965 51.655209 2440.0 58.385479 2463.0 274.558685 3017.0 327.10788 4697.0 371.310303 3385.0 504.188446 1562365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114400 PEPMASS=153.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Mevalonic acid lactone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CCOC(=O)C1 INCHI=InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 INCHIAUX=JYVXNLLUYHCIIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114400 SCANS=11966 59.433361 7554.0 71.672279 7886.0 92.354149 8584.0 98.707497 7490.0 113.521988 7923.0 125.002563 11753.0 136.172546 7733.0 153.052261 302721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114401 PEPMASS=131.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Mevalonic acid lactone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CCOC(=O)C1 INCHI=InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 INCHIAUX=JYVXNLLUYHCIIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114401 SCANS=11967 59.049961 5629.0 67.054893 12257.0 69.070587 436954.0 71.04985 159527.0 71.930023 96875.0 72.937897 29410.0 73.641197 5012.0 80.82151 6020.0 82.382133 5528.0 84.96051 47822.0 89.060463 43638.0 89.940453 181430.0 90.948624 6075.0 95.04953 6623.0 97.008232 7022.0 103.039467 23685.0 107.950844 138137.0 113.060051 97211.0 113.96389 5865.0 118.628639 5601.0 125.961197 111345.0 125.970787 6595.0 130.966858 69170.0 131.070602 42714.0 141.886475 6112.0 148.977005 121061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114402 PEPMASS=195.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)-6beta-Hydroxymethyl-7alpha-hydroxy-cis-2-oxabicyclo[3.3.0]octan-3-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC2C(CC(O)C2CO)O1 INCHI=InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1 INCHIAUX=VYTZWRCSPHQSFX-GBNDHIKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114402 SCANS=11968 61.011089 14134.0 62.018879 4799.0 72.937737 2080.0 79.021477 3408.0 82.385437 2625.0 84.959969 3891.0 86.544197 1952.0 87.944687 9998.0 88.952553 8893.0 89.059883 4531.0 96.592613 2110.0 98.974861 2275.0 118.633713 3162.0 123.965271 2892.0 125.002213 4602.0 132.960495 5349.0 134.957901 3519.0 148.955856 12044.0 150.970901 4090.0 157.011002 10320.0 166.967697 3316.0 166.995529 38109.0 167.939621 2055.0 176.950287 14508.0 176.989304 2470.0 185.005997 37211.0 187.818665 2191.0 194.961075 16964.0 194.990005 36039.0 195.062698 760406.0 209.890396 2569.0 213.00116 5127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114403 PEPMASS=217.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(-)-6beta-Hydroxymethyl-7alpha-hydroxy-cis-2-oxabicyclo[3.3.0]octan-3-one CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC2C(CC(O)C2CO)O1 INCHI=InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1 INCHIAUX=VYTZWRCSPHQSFX-GBNDHIKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114403 SCANS=11969 51.426571 1885.0 56.299271 1730.0 67.978447 1946.0 90.733124 2261.0 92.375549 2474.0 94.68071 2398.0 104.282494 3124.0 108.983353 1867.0 147.630417 2070.0 149.907578 2026.0 216.922134 8967.0 221.525146 2067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114404 PEPMASS=654.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="17-[N-(3,4-dichlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentac yclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccc(Cl)c(Cl)c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H51Cl2NO4/c1-22(42)45-30-12-13-36(6)29(33(30,2)3)11-14-38(8)31(36)28(43)20-24-25-21-35(5,16-15-34(25,4)17-18-37(24,38)7)32(44)41-23-9-10-26(39)27(40)19-23/h9-10,19-20,25,29-31H,11-18,21H2,1-8H3,(H,41,44) INCHIAUX=PLKPXXCSANEZSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114404 SCANS=11970 51.094891 2899.0 56.97979 3416.0 63.320202 3005.0 94.93383 3045.0 112.50798 3239.0 135.471649 3339.0 136.21312 3859.0 137.663162 4184.0 159.972733 388624.0 169.391922 2953.0 405.316101 3925.0 465.338165 30920.0 594.29364 57213.0 654.313293 3125875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114405 PEPMASS=656.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-[N-(3,4-dichlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentac yclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccc(Cl)c(Cl)c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H51Cl2NO4/c1-22(42)45-30-12-13-36(6)29(33(30,2)3)11-14-38(8)31(36)28(43)20-24-25-21-35(5,16-15-34(25,4)17-18-37(24,38)7)32(44)41-23-9-10-26(39)27(40)19-23/h9-10,19-20,25,29-31H,11-18,21H2,1-8H3,(H,41,44) INCHIAUX=PLKPXXCSANEZSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114405 SCANS=11971 53.715099 3450.0 55.054779 6917.0 63.95858 3511.0 67.054657 22435.0 69.034576 3679.0 69.070267 21857.0 79.054543 8093.0 81.070084 97842.0 83.049294 49190.0 83.085907 20367.0 91.054283 17445.0 93.070053 45986.0 95.049179 15925.0 95.085579 167232.0 97.064812 7113.0 97.101028 17683.0 99.310989 3954.0 104.282623 4722.0 105.069847 53380.0 107.049606 4797.0 107.08551 122036.0 109.064934 8921.0 109.101082 82316.0 111.080399 6103.0 119.085426 149279.0 121.065071 7205.0 121.101097 149888.0 123.080513 13954.0 123.116623 78025.0 125.095963 4506.0 131.085632 15165.0 133.101089 109190.0 135.080856 31152.0 135.116653 126093.0 137.096451 4962.0 137.132553 31917.0 139.111694 8884.0 145.10141 29601.0 147.080826 6023.0 147.116516 84578.0 149.095901 95756.0 149.132339 27574.0 157.100983 33625.0 159.079941 3769.0 159.116318 44444.0 161.096207 30813.0 161.132309 59801.0 163.111862 16187.0 163.148285 5416.0 171.117126 21273.0 173.096527 4766.0 173.131912 81655.0 175.112106 21772.0 175.147888 240946.0 177.127548 4815.0 177.163177 45217.0 183.116089 5241.0 185.132339 8207.0 187.14743 27118.0 187.966919 6554.0 189.128616 19394.0 189.163513 475768.0 191.14209 6694.0 191.17923 35163.0 197.13237 17896.0 199.148102 70705.0 201.164154 23322.0 203.143478 9132.0 211.148102 14638.0 213.163437 16123.0 215.143646 35102.0 215.179337 23540.0 216.380539 3982.0 217.158585 190383.0 219.173019 7168.0 225.164047 7020.0 227.179321 17963.0 229.15921 4491.0 229.195419 8845.0 231.173676 5341.0 235.169464 7133.0 239.180725 4968.0 241.195328 7899.0 243.210129 12475.0 245.190063 18802.0 253.194717 36207.0 257.189575 8139.0 267.211792 14676.0 271.205383 64482.0 277.180695 25003.0 284.060242 8679.0 285.221252 5066.0 293.226257 4474.0 310.075745 4338.0 313.475708 3907.0 364.121582 6136.0 378.137238 109682.0 389.319824 45595.0 407.329407 90060.0 460.180298 31317.0 467.351196 72385.0 578.29425 23133.0 596.305786 48444.0 607.947876 5069.0 656.325684 4589246.0 662.432983 4120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114406 PEPMASS=479.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gossypin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 INCHIAUX=SJRXVLUZMMDCNG-KKPQBLLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114406 SCANS=11972 52.72369 2748.0 64.399773 2765.0 88.889229 2713.0 91.285133 2782.0 104.292641 4210.0 111.008163 3953.0 118.727203 2908.0 121.029091 14015.0 123.008018 2902.0 139.003448 60686.0 146.972382 3836.0 149.02478 4424.0 164.982483 4450.0 165.990601 16750.0 166.998474 89561.0 172.037811 2809.0 177.018997 5813.0 178.99855 6025.0 193.985504 14291.0 194.993561 81269.0 199.039871 6380.0 203.035019 5038.0 208.000763 13457.0 209.096252 6138.0 227.034256 15315.0 231.029984 12601.0 243.028854 15769.0 245.045502 26620.0 255.029083 22117.0 271.025208 32212.0 273.040283 17600.0 289.03653 3405.0 299.019379 62076.0 316.022308 71409.0 317.030151 1978956.0 410.861786 3216.0 479.08313 1027390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114407 PEPMASS=479.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gossypin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 INCHIAUX=SJRXVLUZMMDCNG-KKPQBLLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114407 SCANS=11973 78.434837 2650.0 92.384773 3117.0 93.707787 3036.0 108.267929 2883.0 121.029083 11493.0 139.003235 55044.0 144.553238 3036.0 149.023834 5959.0 157.985504 3298.0 161.485428 3323.0 164.98114 3615.0 165.990784 13650.0 166.998291 75337.0 177.0186 3187.0 178.997879 5323.0 193.986435 13142.0 194.99324 67508.0 199.039749 13602.0 201.054901 4833.0 203.034393 4906.0 208.001038 14345.0 217.051605 4005.0 227.034622 10356.0 231.029083 15399.0 243.029312 16388.0 245.045319 21367.0 255.02916 16523.0 255.084793 3654.0 271.025085 41446.0 273.041016 13396.0 299.02005 57042.0 316.022278 64872.0 317.030304 1769404.0 396.515137 3609.0 472.83667 3048.0 479.083496 935112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114408 PEPMASS=481.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gossypin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 INCHIAUX=SJRXVLUZMMDCNG-KKPQBLLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114408 SCANS=11974 52.071449 2459.0 61.507381 2610.0 66.741028 2890.0 68.555191 2659.0 71.436523 2855.0 82.393257 3299.0 92.375839 3997.0 137.023148 3195.0 157.968811 3265.0 169.013367 3910.0 181.012131 3102.0 245.045135 3001.0 273.040375 4852.0 319.044373 1563372.0 481.097046 1161599.0 487.500366 2881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114409 PEPMASS=481.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gossypin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 INCHIAUX=SJRXVLUZMMDCNG-KKPQBLLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114409 SCANS=11975 50.466541 3085.0 57.320358 2700.0 62.737881 2422.0 66.740242 2742.0 81.096619 2390.0 82.394958 3629.0 87.682487 2648.0 91.684799 3047.0 114.281036 3117.0 136.202576 2594.0 149.547546 2810.0 210.262115 9683.0 273.038727 3269.0 319.044189 1035230.0 481.096924 804721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114410 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(=O)O)ccc1O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114410 SCANS=11976 58.547932 2370.0 59.01339 62241.0 63.462139 2083.0 77.239288 1895.0 83.164436 2082.0 84.336578 2273.0 92.928757 13271.0 108.021744 3499.0 119.05024 41793.0 121.029411 28298.0 122.036011 2540.0 123.045059 28184.0 124.016342 21287.0 125.024773 5031.0 130.992386 36410.0 134.03714 8810.0 135.045135 117626.0 136.052841 403620.0 136.248245 2723.0 137.024155 10769.0 149.060745 4813.0 150.031448 13304.0 151.039841 37916.0 151.075928 32525.0 158.011749 2277.0 176.894348 5067.0 177.055756 15912.0 185.440002 2200.0 194.905258 26350.0 195.06604 744208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114411 PEPMASS=241.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(=O)O)ccc1O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114411 SCANS=11977 57.716179 2072.0 76.002586 2038.0 80.990578 2182.0 82.421028 2131.0 85.676857 2212.0 85.878677 2135.0 88.213692 1907.0 104.316254 2280.0 104.954338 2323.0 114.100548 1929.0 118.685951 2027.0 130.673035 2005.0 184.912979 10518.0 185.444046 2675.0 195.065674 16884.0 196.984238 12732.0 240.871262 2314.0 383.296753 2339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114412 PEPMASS=96.0444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-HYDROXYPYRIDINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccccn1 INCHI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) INCHIAUX=UBQKCCHYAOITMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114412 SCANS=11978 51.023739 18623.0 59.911079 6451.0 66.502922 7207.0 78.034492 254559.0 80.8489 7773.0 96.04493 7591839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114413 PEPMASS=343.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,6-dichlorophenyl)-1-(1-hydroxy(2-naphthyl))prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1c(Cl)cccc1Cl)c1ccc2ccccc2c1O INCHI=InChI=1S/C19H12Cl2O2/c20-16-6-3-7-17(21)14(16)10-11-18(22)15-9-8-12-4-1-2-5-13(12)19(15)23/h1-11,23H/b11-10+ INCHIAUX=CEHKSVMKXCKXAY-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114413 SCANS=11979 115.054024 11078.0 118.664963 2171.0 136.006989 4672.0 143.048798 28647.0 158.976639 34464.0 169.065048 17270.0 170.975967 167122.0 171.043747 378913.0 174.97226 3252.0 184.052155 23234.0 189.054214 73477.0 197.059479 12128.0 198.970856 421935.0 210.756958 2611.0 226.079895 3607.0 255.079651 5450.0 262.054596 22934.0 289.04068 325632.0 290.048584 241701.0 297.023315 3573.0 301.017609 3252.0 307.050903 16618.0 315.032379 29242.0 319.872467 3519.0 324.970978 3561.0 325.017181 387654.0 343.027863 2065619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114414 PEPMASS=341.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,6-dichlorophenyl)-1-(1-hydroxy(2-naphthyl))prop-2-en-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1c(Cl)cccc1Cl)c1ccc2ccccc2c1O INCHI=InChI=1S/C19H12Cl2O2/c20-16-6-3-7-17(21)14(16)10-11-18(22)15-9-8-12-4-1-2-5-13(12)19(15)23/h1-11,23H/b11-10+ INCHIAUX=CEHKSVMKXCKXAY-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114414 SCANS=11980 56.366138 2028.0 59.516739 2202.0 77.021004 2057.0 83.476891 2492.0 87.454613 2182.0 92.397636 2306.0 94.011177 2232.0 100.902161 2125.0 104.308289 2691.0 130.993713 3054.0 144.962082 9596.0 153.145554 2309.0 204.905167 11706.0 204.99054 3554.0 230.986069 2474.0 254.985825 17792.0 272.892944 10295.0 320.976807 35473.0 341.017334 223232.0 341.143402 5478.0 344.135406 2499.0 354.638031 2633.0 372.422668 2778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114415 PEPMASS=481.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(5R)-5-(methoxycarbonyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0<2 ,7>.0<11,15>]heptadeca-9,11-dien-14-yl]pentanoate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CC=C2C3=CCC4CC(OC(=O)OC)CCC4(C)C3CC(=O)C21C INCHI=InChI=1S/C27H38O6/c1-16(6-11-24(29)31-4)20-9-10-21-19-8-7-17-14-18(33-25(30)32-5)12-13-26(17,2)22(19)15-23(28)27(20,21)3/h8,10,16-18,20,22H,6-7,9,11-15H2,1-5H3 INCHIAUX=MKXPYGLVNSLDFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114415 SCANS=11981 64.978043 3799.0 67.975029 2875.0 73.952797 3120.0 82.751556 2900.0 92.377869 3201.0 117.809647 3231.0 235.959549 3135.0 258.214142 2994.0 275.145111 3729.0 351.190643 32715.0 405.239655 1858297.0 446.267456 3722.0 481.255646 2621531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114416 PEPMASS=459.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(5R)-5-(methoxycarbonyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0<2 ,7>.0<11,15>]heptadeca-9,11-dien-14-yl]pentanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CC=C2C3=CCC4CC(OC(=O)OC)CCC4(C)C3CC(=O)C21C INCHI=InChI=1S/C27H38O6/c1-16(6-11-24(29)31-4)20-9-10-21-19-8-7-17-14-18(33-25(30)32-5)12-13-26(17,2)22(19)15-23(28)27(20,21)3/h8,10,16-18,20,22H,6-7,9,11-15H2,1-5H3 INCHIAUX=MKXPYGLVNSLDFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114416 SCANS=11982 52.783058 2888.0 67.055038 4269.0 75.419434 2775.0 77.0242 16081.0 79.055183 3757.0 81.070602 11919.0 83.049858 6679.0 83.086304 3335.0 85.065628 4244.0 85.20948 2798.0 92.372467 3147.0 93.070572 16755.0 95.049942 2981.0 95.085823 28708.0 98.097191 12328.0 99.043732 4074.0 105.070587 17231.0 107.086098 14099.0 109.101387 3342.0 115.075729 5798.0 119.085854 12830.0 121.063683 2950.0 121.101921 14886.0 123.080887 11310.0 124.507248 2711.0 125.096863 5996.0 131.085556 4515.0 133.101837 5448.0 135.081009 17178.0 143.086426 10927.0 145.102066 13854.0 147.081345 4249.0 147.117264 10367.0 155.086182 6637.0 157.102127 13782.0 159.081589 11072.0 159.116531 25706.0 161.097229 3206.0 161.13298 3949.0 163.112335 15488.0 169.102112 18805.0 173.096756 3086.0 181.102203 3505.0 183.117493 6783.0 185.095337 6327.0 185.13353 5512.0 187.11351 13710.0 189.128067 11424.0 195.116699 6851.0 197.13295 18519.0 199.111755 5424.0 199.148758 14522.0 207.11731 3392.0 209.133133 14412.0 211.147491 27971.0 213.126785 20888.0 213.163803 5921.0 215.142975 5271.0 221.133194 4392.0 223.148071 16624.0 225.12706 41724.0 225.16478 6887.0 227.14325 6939.0 229.158417 51578.0 235.147888 10425.0 237.127365 3053.0 237.16301 10177.0 239.142487 13101.0 239.181107 3473.0 241.158966 25693.0 243.137619 69244.0 249.164368 13905.0 251.144424 5465.0 251.179611 16576.0 253.159439 3994.0 257.153412 14346.0 261.164551 11816.0 263.179352 4414.0 265.159332 5940.0 267.174072 6801.0 269.154236 12165.0 269.189819 11728.0 277.158691 14776.0 279.175354 6752.0 281.191559 5242.0 283.168152 3861.0 291.174347 11510.0 291.209595 8755.0 295.169678 13546.0 297.184723 27698.0 305.225861 44255.0 307.240784 25147.0 309.184265 30275.0 309.219757 5369.0 315.211639 11059.0 323.237 44237.0 333.220856 94459.0 351.231598 572846.0 383.257782 378317.0 383.302612 4603.0 399.25354 22576.0 404.964294 3132.0 427.24762 393022.0 430.273071 3742.0 459.272491 928393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114417 PEPMASS=260.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(4-nitrophenyl)methylene]-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2ccc([N+](=O)[O-])cc2)C(O)=N1 INCHI=InChI=1S/C11H7N3O5/c15-9-8(10(16)13-11(17)12-9)5-6-1-3-7(4-2-6)14(18)19/h1-5H,(H2,12,13,15,16,17) INCHIAUX=FGFXOLJQAAPECN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114417 SCANS=11983 52.758671 2674.0 54.559811 2169.0 54.958969 2274.0 61.987949 7556.0 72.221764 1998.0 73.943604 2059.0 123.838913 2005.0 173.035233 3511.0 191.945908 14469.0 203.866104 10287.0 213.90416 3344.0 217.025253 307590.0 218.890701 2293.0 240.245605 2283.0 260.031036 233955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114418 PEPMASS=443.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208331 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(=N)O)=C(O)C1N(C)C INCHI=InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/t13-,15?,18+,20?/m1/s1 INCHIAUX=DRKMHDAKULCOKQ-JQZQSUBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114418 SCANS=11984 51.340149 2701.0 55.158249 2813.0 58.065529 45378.0 59.868198 2993.0 62.509499 2997.0 72.044403 4105.0 73.951347 2923.0 77.302582 3462.0 79.871109 2882.0 82.619347 2717.0 84.04454 3633.0 98.060204 34052.0 118.652397 3792.0 122.504578 3014.0 126.055 36291.0 128.766724 3101.0 131.19574 3140.0 134.674545 2758.0 134.955551 2979.0 151.064728 3306.0 152.070236 20041.0 153.017654 19610.0 154.049652 84000.0 170.080658 12683.0 172.06073 10613.0 180.065109 25960.0 182.044281 38606.0 196.060715 5681.0 198.075409 12563.0 227.069977 5651.0 229.048981 193107.0 231.064301 6822.0 237.053329 11534.0 239.069397 54961.0 243.06308 3696.0 251.068634 3642.0 255.065002 35503.0 263.069092 15975.0 265.054047 4310.0 265.085968 10953.0 267.065247 37799.0 271.058136 14886.0 274.355652 3426.0 279.064789 26149.0 281.046234 4767.0 281.080719 4338.0 291.064697 21556.0 293.078156 11131.0 295.059387 17787.0 305.043732 10931.0 306.111176 6229.0 307.058746 34957.0 309.072327 22040.0 318.11261 4074.0 319.0578 23930.0 319.442566 3300.0 334.10614 13066.0 335.054352 59439.0 336.122925 13431.0 337.069427 74273.0 347.054901 14776.0 362.100677 18493.0 363.049042 47932.0 364.115265 4308.0 365.061859 3277.0 380.111023 26368.0 381.056885 6609.0 390.095703 71289.0 403.194 3426.0 408.106781 101865.0 426.117279 2190926.0 443.144104 1122701.0 444.12793 99663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114419 PEPMASS=441.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208331 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(=N)O)=C(O)C1N(C)C INCHI=InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/t13-,15?,18+,20?/m1/s1 INCHIAUX=DRKMHDAKULCOKQ-JQZQSUBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114419 SCANS=11985 136.234451 2870.0 146.961166 5150.0 158.000595 2491.0 162.972931 2442.0 166.693115 2725.0 168.066605 60083.0 174.956253 45802.0 187.541611 2672.0 227.072098 4330.0 229.050461 44442.0 237.698303 2887.0 256.917725 2842.0 257.665161 2487.0 263.072235 4540.0 264.818787 2366.0 298.108154 9035.0 304.913422 71170.0 307.058929 2721.0 310.973572 2740.0 372.901917 11389.0 424.103668 389438.0 441.130157 92853.0 442.1138 73814.0 541.065125 3351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114420 PEPMASS=344.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-(2,6-dichlorophenyl)acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C12H10Cl2N4O2S/c13-6-2-1-3-7(14)11(6)17-10(20)5-21-12-16-8(15)4-9(19)18-12/h1-4H,5H2,(H,17,20)(H3,15,16,18,19) INCHIAUX=GSYITGQTIYOFGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114420 SCANS=11986 51.250141 2304.0 66.970284 2789.0 68.013489 5037.0 75.511627 2808.0 97.039726 92291.0 117.011574 42607.0 126.99601 173591.0 129.044281 2952.0 138.99588 29221.0 144.022385 22732.0 156.02243 550381.0 170.487915 2914.0 184.01741 2402874.0 184.665131 3168.0 194.799316 2426.0 302.040863 2697.0 344.996552 68262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114421 PEPMASS=342.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-(2,6-dichlorophenyl)acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C12H10Cl2N4O2S/c13-6-2-1-3-7(14)11(6)17-10(20)5-21-12-16-8(15)4-9(19)18-12/h1-4H,5H2,(H,17,20)(H3,15,16,18,19) INCHIAUX=GSYITGQTIYOFGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114421 SCANS=11987 65.998047 55469.0 67.48101 2861.0 72.974953 4146.0 73.95414 2960.0 96.416771 2222.0 108.020218 15046.0 114.996758 81845.0 125.046608 12190.0 136.205643 3022.0 142.007568 10563.0 156.023331 3055.0 158.29097 3040.0 159.972198 38893.0 160.190689 2420.0 176.932236 5060.0 182.002548 201212.0 206.898071 16828.0 233.022461 3931.0 268.999878 175376.0 274.883636 17331.0 342.982635 16531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114422 PEPMASS=303.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3S)-3-(adamantanylcarbonyl)-7,9-dioxatricyclo[4.2.1.0<2,4>]nonan-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2OCC(O2)C2C1C2C(=O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C18H22O4/c19-15-13-12(11-7-21-17(15)22-11)14(13)16(20)18-4-8-1-9(5-18)3-10(2-8)6-18/h8-14,17H,1-7H2/t8?,9?,10?,11?,12?,13?,14-,17?,18?/m0/s1 INCHIAUX=CLDOBSIZFBVYSI-MDPAQPQSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114422 SCANS=11988 57.033829 3745.0 57.63401 3105.0 66.737251 2392.0 81.088181 2565.0 82.395752 3005.0 84.959923 14110.0 93.069977 3327.0 107.085373 3399.0 116.052689 6114.0 135.11676 1404983.0 159.065018 4366.0 205.122314 120826.0 229.158417 10593.0 230.738815 2539.0 238.872635 3076.0 256.881622 12116.0 257.153229 32293.0 259.132812 10018.0 285.148132 16313.0 303.158569 919979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114423 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(3,4-dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)cc1C INCHI=InChI=1S/C18H15NO3/c1-11-7-8-13(9-12(11)2)19-10-15-17(20)14-5-3-4-6-16(14)22-18(15)21/h3-10,19H,1-2H3/b15-10- INCHIAUX=JPAQYNJVHMPLNH-GDNBJRDFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114423 SCANS=11989 55.982559 2454.0 64.860893 2225.0 87.044563 2707.0 105.523643 2205.0 121.028168 33954.0 130.260757 2688.0 132.080368 3206.0 145.240906 2510.0 160.075836 2959.0 163.03833 4403.0 174.091156 136734.0 186.067581 5006.0 188.712708 2488.0 191.033615 56647.0 200.070206 22728.0 218.080612 71166.0 276.100983 11543.0 277.085236 9298.0 294.111816 2051662.0 316.774658 2777.0 373.561371 2886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114424 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114424 SCANS=11990 58.66172 5083.0 59.013222 5222.0 60.541359 7022.0 66.034737 68278.0 68.013992 9740.0 71.013947 6945.0 82.029739 116695.0 83.592987 5309.0 94.030197 7179.0 96.045326 12184.0 100.330803 6390.0 104.295807 7051.0 108.045738 42476.0 110.024887 1713394.0 111.020126 148513.0 117.019386 28405.0 118.664574 8146.0 120.045952 6608.0 122.024933 79611.0 124.040451 27581.0 132.030273 30023.0 136.220856 9786.0 138.019867 11751.0 140.035507 234084.0 146.961349 78999.0 152.035385 414494.0 153.03064 237328.0 174.956131 275657.0 177.225357 5841.0 182.045456 24952.0 200.056671 1144828.0 243.062302 997353.0 472.17514 6215.0 493.501495 6378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114425 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114425 SCANS=11991 50.322891 5828.0 66.034592 88330.0 68.013847 9141.0 71.013748 7909.0 82.029663 125029.0 84.045761 8862.0 94.030098 10038.0 96.04496 22775.0 102.309517 7743.0 108.045601 41907.0 110.024902 1646226.0 111.020081 148372.0 112.98571 9421.0 117.019577 14809.0 122.024834 65087.0 124.040497 33978.0 132.031052 21153.0 134.024734 6271.0 138.019836 23235.0 138.056259 14226.0 140.035538 231974.0 146.96167 13797.0 152.035416 404490.0 153.030655 235797.0 164.034912 10420.0 174.956329 61062.0 182.046112 25688.0 200.056625 1214101.0 243.062286 1103306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114426 PEPMASS=279.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114426 SCANS=11992 56.291729 2314.0 82.402153 3019.0 104.292793 2570.0 110.024933 23447.0 111.020103 63120.0 117.019814 4857.0 118.658638 2313.0 128.035706 10666.0 140.035965 2909.0 152.035355 4555.0 153.031296 3353.0 200.056763 19484.0 211.042465 14220.0 214.927948 8295.0 232.938065 3717.0 243.062408 224402.0 279.038177 48865.0 279.068634 2398.0 296.089783 2463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114427 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[e]1,4-dioxin-6-yl)-3-(7-methoxy(2H-benzo[3,4-d]1,3-dioxole n-5-yl))prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)cc2c1OCO2 INCHI=InChI=1S/C19H16O6/c1-21-17-8-12(9-18-19(17)25-11-24-18)2-4-14(20)13-3-5-15-16(10-13)23-7-6-22-15/h2-5,8-10H,6-7,11H2,1H3/b4-2+ INCHIAUX=IVQHJVPBXTXCBJ-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114427 SCANS=11993 65.823174 3826.0 68.825989 2924.0 68.829987 3184.0 74.049438 3074.0 77.03933 2955.0 91.054588 31703.0 92.362793 3138.0 103.054222 3429.0 119.049278 123373.0 119.058922 5200.0 119.085899 4550.0 133.028763 5495.0 135.079834 3917.0 145.028534 5007.0 147.044022 208281.0 149.059662 70171.0 153.054688 6024.0 157.039291 7561.0 160.015793 19858.0 161.059891 12878.0 163.038956 313657.0 175.039017 757561.0 175.21048 3125.0 177.054352 40761.0 179.033188 4045.0 189.054611 318312.0 190.026001 35080.0 193.049896 44088.0 205.049591 1546036.0 212.40741 3348.0 283.095856 11146.0 299.091003 115747.0 311.091278 3816.0 313.105652 16100.0 323.090912 11400.0 341.101562 4595695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114428 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-METHOXYBENZOIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) INCHIAUX=ZEYHEAKUIGZSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114428 SCANS=11994 53.03915 30915.0 56.965309 11493.0 63.00705 3359.0 64.42617 2251.0 65.039146 3601.0 67.054764 2065.0 69.070351 3254.0 69.823181 2236.0 70.942162 77062.0 70.958313 21915.0 73.937668 2545.0 75.592003 2346.0 77.039207 3727.0 79.021782 3697.0 79.054443 23755.0 81.033913 2786.0 81.070038 33743.0 86.458397 2459.0 88.952713 26498.0 88.968521 4404.0 90.947388 2798.0 91.054459 14101.0 92.356781 2605.0 94.041451 370099.0 95.049301 16454.0 104.261482 2726.0 105.045013 3833.0 107.049553 18397.0 107.085617 3214.0 109.064903 1935639.0 109.846771 2438.0 111.044212 4935.0 111.08036 4124.0 111.968369 190022.0 111.984177 12597.0 123.008713 2839.0 125.059738 3110.0 129.978989 85999.0 130.016724 13998.0 134.979111 4628.0 135.044113 811902.0 146.336884 2888.0 146.497269 2900.0 147.7052 2564.0 152.948593 2920.0 153.054688 791794.0 172.296158 2727.0 217.389618 2686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114429 PEPMASS=135.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-METHOXYBENZOIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) INCHIAUX=ZEYHEAKUIGZSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114429 SCANS=11995 53.039108 50538.0 56.965321 32934.0 61.011219 2180.0 66.728027 1905.0 68.0261 11103.0 71.980049 1853.0 72.937447 4417.0 75.142242 1789.0 76.607033 2122.0 79.017532 3513.0 79.021988 8277.0 79.054497 18162.0 81.033913 8716.0 90.947937 3945.0 92.02581 20391.0 95.049294 16286.0 100.779068 2151.0 104.264526 3088.0 105.044861 3223.0 107.08567 2796.0 125.05986 51159.0 134.978302 7722.0 135.044189 572419.0 135.055008 41553.0 147.636566 2254.0 150.951767 2611.0 152.989258 8138.0 155.001877 2212.0 159.779114 2217.0 201.666611 2092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114430 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-METHOXYBENZOIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) INCHIAUX=ZEYHEAKUIGZSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114430 SCANS=11996 63.002769 8756.0 73.948547 2544.0 82.503197 1976.0 90.3993 1976.0 93.034439 15911.0 95.014069 2073.0 104.278351 2204.0 106.993073 44689.0 122.959297 8821.0 136.016846 7885.0 138.435623 2241.0 150.983536 4650.0 151.02742 5336.0 151.04007 80049.0 211.393768 1954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114431 PEPMASS=300.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ellagic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114431 SCANS=11997 68.932907 2183.0 74.874039 2061.0 84.471138 2417.0 92.392036 2522.0 98.892067 2531.0 103.29361 2395.0 133.901978 2300.0 136.933014 2939.0 164.927536 22566.0 171.209198 2347.0 176.437622 2661.0 209.786362 3798.0 229.014038 11057.0 232.925003 10405.0 245.007462 2587.0 257.008484 10380.0 283.997345 4980.0 299.992523 11266.0 300.99881 1136880.0 306.566956 2694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114432 PEPMASS=300.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ellagic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114432 SCANS=11998 61.70158 2075.0 73.947762 2376.0 82.392067 2438.0 82.711487 2466.0 90.722443 2632.0 104.281479 3025.0 164.927414 42914.0 174.955139 4017.0 185.024979 2114.0 214.914764 3339.0 215.202606 2470.0 232.925278 41440.0 254.906494 16511.0 257.006775 2546.0 300.998993 854304.0 446.422516 2466.0 496.293121 2384.0 577.541809 3337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114433 PEPMASS=303.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ellagic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114433 SCANS=11999 51.28281 2185.0 52.794849 2724.0 62.14603 2235.0 137.022293 2400.0 153.017593 2320.0 159.064987 10339.0 184.715256 2339.0 229.048767 3150.0 241.016037 2309.0 247.021713 4557.0 257.00705 23654.0 259.023438 4667.0 275.017792 36662.0 285.002258 47389.0 291.39801 2970.0 292.675934 2332.0 303.012421 753375.0 303.049255 192982.0 303.178497 15494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114434 PEPMASS=231.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3,4-tetrahydrobeta-carboline-3-carbohydrazide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NN=C(O)C1Cc2c([nH]c3ccccc23)CN1 INCHI=InChI=1S/C12H14N4O/c13-16-12(17)10-5-8-7-3-1-2-4-9(7)15-11(8)6-14-10/h1-4,10,14-15H,5-6,13H2,(H,16,17) INCHIAUX=VGJQXDJSNRWOAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114434 SCANS=12000 57.4436 2526.0 57.885792 2600.0 59.59824 2538.0 66.746201 2687.0 70.040382 24000.0 79.151604 2730.0 82.403107 3127.0 84.959862 3219.0 88.050697 405610.0 90.574242 2446.0 95.50885 2534.0 97.039711 17854.0 99.839104 2548.0 100.050293 4126.0 130.064972 35866.0 132.080292 22963.0 143.073776 3381.0 144.080704 2463647.0 154.065216 20332.0 156.08078 33917.0 157.088654 9560.0 158.096313 4497.0 159.091507 122093.0 160.086914 31396.0 169.075867 95683.0 170.059845 125720.0 171.091537 231735.0 172.086426 47380.0 173.106674 3075.0 182.060196 36885.0 184.075882 28387.0 186.102859 44681.0 192.910156 5191.0 197.051804 2676.0 197.070465 77634.0 199.087906 29171.0 202.097244 124687.0 202.118286 4817.0 212.719101 2541.0 214.097198 775279.0 231.082794 9073.0 231.123718 264578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114435 PEPMASS=345.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=menadione CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)c2ccccc2C1=O INCHI=InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 INCHIAUX=MJVAVZPDRWSRRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114435 SCANS=12001 91.054657 3890.0 105.03347 62429.0 117.069939 5488.0 131.049042 3532.0 133.028244 64620.0 136.223114 3424.0 141.069717 3993.0 143.085007 4186.0 144.565674 2994.0 145.064697 321967.0 147.043732 23311.0 149.023315 40838.0 157.06459 22134.0 159.043915 5508.0 159.834503 3573.0 169.101486 14017.0 171.043839 3502.0 171.080795 10211.0 173.059616 159684.0 174.06691 4802.0 179.08548 35040.0 181.064865 29381.0 197.09584 126337.0 199.074997 11944.0 216.088715 2844.0 218.774887 2992.0 228.092316 6563.0 233.029922 15343.0 233.531799 3768.0 239.085938 5451.0 240.093185 17685.0 243.116104 16419.0 245.094666 4195.0 249.066238 4238.0 252.093323 5247.0 253.100433 36347.0 255.116379 29092.0 256.08847 21286.0 257.095612 6346.0 258.103607 6463.0 261.091095 4072.0 265.101532 16682.0 267.082031 3311.0 268.087952 46852.0 271.110809 75817.0 273.127686 11912.0 281.095703 119470.0 282.102905 14346.0 283.078033 8014.0 283.110626 43517.0 284.082764 103910.0 285.091187 29296.0 289.121399 12564.0 296.711334 2909.0 297.091309 15239.0 298.097504 3351.0 299.105957 252597.0 309.09024 90335.0 310.098328 15024.0 312.077362 165997.0 312.118561 4766.0 317.116425 57858.0 324.047302 15307.0 324.550049 19629.0 327.100952 904953.0 333.055328 3002.0 333.555908 5501.0 334.05423 3543.0 345.111481 1301206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114436 PEPMASS=343.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=menadione CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)c2ccccc2C1=O INCHI=InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 INCHIAUX=MJVAVZPDRWSRRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114436 SCANS=12002 66.246857 2205.0 72.745018 2063.0 73.964531 2515.0 77.745567 2441.0 82.412651 2332.0 104.303047 2341.0 111.781013 2181.0 136.230453 2524.0 143.050049 2730.0 145.029816 2780.0 171.04567 9996.0 205.945435 2374.0 211.62413 4586.0 227.071732 4010.0 269.926727 2321.0 310.062805 9067.0 313.051086 4728.0 325.087799 16296.0 327.0672 34049.0 328.074005 234465.0 341.081573 7895.0 343.097351 206047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114437 PEPMASS=291.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-methyl-5-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyran-3,4-diol CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(C)C(OCc2ccccc2)C(O)C1O INCHI=InChI=1S/C14H20O5/c1-9-13(11(15)12(16)14(17-2)19-9)18-8-10-6-4-3-5-7-10/h3-7,9,11-16H,8H2,1-2H3 INCHIAUX=UKHJYNJLXQXFTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114437 SCANS=12003 51.57053 2353.0 64.677261 2132.0 65.441261 2471.0 66.74044 2917.0 87.668716 2270.0 91.054237 2788.0 100.043159 2336.0 104.143639 2386.0 108.332329 2235.0 118.649513 2844.0 127.390541 2036.0 129.989105 2293.0 135.75412 2389.0 154.080795 2545.0 212.435638 3270.0 260.014099 2377.0 266.958954 2728.0 291.120117 1177594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114438 PEPMASS=420.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(5-methyl(2-furyl))carbonyl]-1-benz yl-3-pyrrolin-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)ccc1O INCHI=InChI=1S/C24H21NO6/c1-14-8-11-18(31-14)22(27)20-21(16-9-10-17(26)19(12-16)30-2)25(24(29)23(20)28)13-15-6-4-3-5-7-15/h3-12,21,26,28H,13H2,1-2H3 INCHIAUX=VVHYQFXVNNVWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114438 SCANS=12004 58.823231 2739.0 59.420898 2846.0 65.039047 11775.0 66.355057 2905.0 66.746231 3279.0 68.622757 3107.0 70.986443 2635.0 73.900909 2677.0 77.725487 3005.0 91.054451 1443256.0 92.379646 2901.0 106.06517 20401.0 109.028481 569227.0 118.78447 3341.0 129.637848 3316.0 133.028442 20662.0 137.059677 12390.0 143.049301 13822.0 145.028229 20766.0 151.038925 3327.0 164.070633 61251.0 177.054703 125392.0 185.413864 3483.0 186.054337 3114.0 193.063141 4574.0 202.061874 5918.0 205.049484 89243.0 209.548096 4800.0 214.050003 6470.0 217.085907 1034291.0 221.04451 18935.0 225.054474 4923.0 225.091507 26138.0 232.060211 117828.0 233.678696 2996.0 235.074432 3694.0 242.11824 7134.0 248.05574 5088.0 249.09108 3622.0 259.095062 4292.0 260.055389 18667.0 266.999786 3380.0 268.096313 21207.0 285.075592 1630925.0 294.111908 18212.0 296.091431 89328.0 310.106781 21043.0 313.070312 404519.0 320.093018 5504.0 332.05014 3435.0 338.101898 1086929.0 342.431793 2908.0 356.11264 216642.0 366.591125 5815.0 374.062714 6780.0 392.069305 3980.0 420.143799 743557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114439 PEPMASS=235.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dideoxyuridine CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CCC(CO)O1 INCHI=InChI=1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6?,8-/m1/s1 INCHIAUX=BTOTXLJHDSNXMW-QFSRMBNQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114439 SCANS=12005 58.960861 7822.0 60.284641 2156.0 61.011211 5230.0 66.743637 2166.0 67.038452 2072.0 73.952019 3554.0 75.459862 1997.0 79.021584 12946.0 99.986954 9747.0 117.997421 4765.0 123.041634 112657.0 135.016525 648771.0 153.026642 4692.0 154.934616 2679.0 162.75708 2340.0 174.984772 13314.0 210.235474 2686.0 211.927643 12968.0 211.986938 2231.0 216.977234 29713.0 229.939285 2551.0 234.95134 154477.0 234.987869 239688.0 235.068817 439292.0 235.169846 15990.0 252.961777 10296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114440 PEPMASS=211.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-Dideoxyuridine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CCC(CO)O1 INCHI=InChI=1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6?,8-/m1/s1 INCHIAUX=BTOTXLJHDSNXMW-QFSRMBNQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114440 SCANS=12006 59.295872 1922.0 60.545959 1812.0 62.274639 1876.0 76.21463 1949.0 98.130074 2098.0 122.97081 2264.0 138.964966 10019.0 145.763687 1950.0 146.656372 1958.0 157.991806 2459.0 166.959702 10122.0 168.066757 13250.0 182.95517 21764.0 210.950272 12941.0 211.072159 8332.0 228.959534 3342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114441 PEPMASS=126.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-thiouracil CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccnc(S)n1 INCHI=InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) INCHIAUX=ZEMGGZBWXRYJHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114441 SCANS=12007 57.97525 1031000.0 60.224812 2029.0 99.295067 2124.0 106.28199 2191.0 126.905342 5031.0 126.997169 375694.0 149.623672 2478.0 158.389984 2171.0 245.886169 2436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114442 PEPMASS=423.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(tert-butyl)-2-bromophenyl 3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2Br)cc(OC)c1OC INCHI=InChI=1S/C20H23BrO5/c1-20(2,3)13-7-8-15(14(21)11-13)26-19(22)12-9-16(23-4)18(25-6)17(10-12)24-5/h7-11H,1-6H3 INCHIAUX=PIRYAOHTGGGBRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114442 SCANS=12008 57.76376 2852.0 75.528198 2508.0 77.405212 3059.0 79.054237 5897.0 82.944893 3548.0 92.399132 3571.0 109.064774 6774.0 113.022614 3012.0 118.641907 2713.0 122.036278 3706.0 124.051697 13411.0 128.046631 3546.0 139.075211 38547.0 141.017944 6717.0 152.046524 35971.0 156.04155 15265.0 184.037109 3414.0 185.081375 3525.0 195.065002 2553073.0 196.068268 6559.0 200.380722 2626.0 205.831635 2535.0 218.918945 6221.0 226.95108 5158.0 255.000977 332081.0 362.588593 2879.0 423.079224 422775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114443 PEPMASS=474.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromo-2-fluorophenyl)acet amide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21BrFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=FLGRUVCAARKLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114443 SCANS=12009 54.574661 2730.0 55.919621 2685.0 63.10181 2843.0 64.746788 3129.0 70.065666 3860.0 72.0448 6046.0 82.398308 3985.0 86.096573 39414.0 92.378754 3690.0 100.075493 50639.0 130.064682 11485.0 133.051254 3643.0 135.236969 2973.0 142.32431 3515.0 157.05191 4689.0 158.059402 21731.0 158.096756 31772.0 184.099426 55248.0 185.106934 4674.0 186.054428 26996.0 213.138199 17232.0 216.089478 32149.0 227.082169 7103.0 228.088898 3326.0 229.096786 4094.0 229.132965 28452.0 245.099213 3454.0 245.128159 204741.0 257.128143 910960.0 285.123047 2775868.0 298.153839 30787.0 329.113983 4927.0 389.146759 61234.0 474.056793 40485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114444 PEPMASS=472.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromo-2-fluorophenyl)acet amide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21BrFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=FLGRUVCAARKLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114444 SCANS=12010 78.91877 260192.0 82.414146 4394.0 92.393997 4288.0 111.595657 2975.0 118.676239 2919.0 128.050873 62680.0 139.140488 2743.0 156.04538 6231.0 157.053299 33887.0 158.025696 2987.0 172.040192 10640.0 174.055786 12337.0 184.040573 90935.0 187.951874 63400.0 204.009109 2690.0 208.539383 5742.0 215.121094 3009.0 229.135239 27019.0 238.09053 2734.0 243.114304 83302.0 257.130127 38549.0 258.545166 3064.0 259.108826 15838.0 263.871918 3037.0 268.110107 6831.0 283.108429 48072.0 352.992462 5219.0 396.027863 3316.0 424.067108 108185.0 451.051697 4086.0 452.062103 532066.0 472.068085 1021166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114445 PEPMASS=496.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromo-2-fluorophenyl)acet amide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21BrFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=FLGRUVCAARKLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114445 SCANS=12011 52.500832 2421.0 61.599651 2353.0 78.238113 2446.0 104.281853 2830.0 201.619934 2771.0 424.990265 6575.0 496.063538 1494070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114446 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-DL-tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114446 SCANS=12012 57.893002 7060.0 61.852852 6119.0 64.171753 6691.0 66.731743 6623.0 74.024353 8236.0 75.450378 6830.0 78.095749 6365.0 82.386261 7663.0 119.721977 6763.0 127.193008 6559.0 132.080399 10616.0 134.060257 118481.0 146.060593 20192.0 148.076355 57553.0 158.059799 35493.0 159.067612 23081.0 160.075851 246125.0 162.05513 1217376.0 175.086746 116134.0 182.009109 6872.0 186.055603 109180.0 204.065826 3821494.0 210.142532 7191.0 220.607071 8083.0 221.092422 82912.0 231.364365 6603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114447 PEPMASS=219.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-DL-tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114447 SCANS=12013 51.967979 2063.0 69.303558 2445.0 72.008957 65377.0 74.024628 211210.0 87.162239 2525.0 92.380043 2536.0 124.444794 2820.0 132.045563 374110.0 144.045593 586157.0 144.297913 2432.0 146.961273 5677.0 154.94754 10635.0 158.061188 96028.0 160.040604 4828.0 172.940231 9484.0 172.957565 10302.0 172.974167 2996.0 173.071793 10627.0 175.087585 52955.0 178.465149 2841.0 189.068008 3617.0 202.051712 23024.0 207.07753 5000.0 219.077637 919122.0 237.088287 22725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114448 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114448 SCANS=12014 57.034279 9701.0 71.63176 6389.0 74.222588 5114.0 82.844673 6101.0 104.712898 5287.0 111.193398 6626.0 119.338867 6178.0 130.0215 7121.0 133.049149 6904.0 135.030228 14224.0 145.941925 5808.0 152.056747 5108627.0 153.040207 25044.0 159.194565 7386.0 185.390198 6425.0 248.091019 5742.0 284.099365 48926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114449 PEPMASS=282.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114449 SCANS=12015 51.520691 3330.0 85.681992 3603.0 92.378067 4329.0 107.036491 22249.0 108.020317 28799.0 118.652817 5617.0 126.03138 21309.0 133.015793 204304.0 150.042358 3112176.0 164.191467 3874.0 185.385834 4323.0 185.403534 3746.0 265.479004 4234.0 282.084778 2168965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114450 PEPMASS=255.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST013886 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(O)cc4CCC3C1CCC2O INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 INCHIAUX=VOXZDWNPVJITMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114450 SCANS=12016 67.054626 28453.0 69.07029 21849.0 81.070236 16869.0 83.085991 2726.0 89.880951 2573.0 92.36322 3034.0 95.085648 83840.0 95.092133 4946.0 107.049294 17529.0 109.101189 118138.0 111.116997 10620.0 121.064621 4996.0 123.11689 16368.0 124.149803 2579.0 129.343399 2326.0 131.085449 4259.0 133.064804 506529.0 135.117172 19459.0 136.63681 2913.0 145.06488 84524.0 147.080353 32907.0 157.064621 5121.0 159.08049 1586945.0 161.096863 14575.0 173.095886 51098.0 185.035904 2316.0 185.096512 5226.0 199.111832 12318.0 206.655396 2741.0 212.587753 3759.0 232.926453 3268.0 255.174103 1223954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114451 PEPMASS=518.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquino lylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-21-9-10-25-26(15-21)37-14-13-36-25)18-32-24-8-4-3-7-22(24)23(16-28(32)34)29(35)31-12-11-19-5-1-2-6-20(19)17-31/h1-10,15-16H,11-14,17-18H2,(H,30,33) INCHIAUX=NMCMVEXMLSARCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114451 SCANS=12017 60.535439 2642.0 75.601837 2646.0 81.524384 2672.0 92.375542 3843.0 97.308144 2683.0 137.064423 2781.0 145.437805 2982.0 190.171967 3010.0 209.556488 3217.0 209.575729 4308.0 338.056641 2881.0 362.541687 3325.0 518.167908 2075537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114452 PEPMASS=496.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquino lylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-21-9-10-25-26(15-21)37-14-13-36-25)18-32-24-8-4-3-7-22(24)23(16-28(32)34)29(35)31-12-11-19-5-1-2-6-20(19)17-31/h1-10,15-16H,11-14,17-18H2,(H,30,33) INCHIAUX=NMCMVEXMLSARCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114452 SCANS=12018 53.836449 2778.0 54.441238 2765.0 61.43618 2908.0 61.984032 2422.0 70.982941 2561.0 73.947113 2948.0 97.917747 2641.0 104.479103 2440.0 117.186211 2450.0 130.064926 5398.0 132.080475 24073.0 146.096298 17117.0 151.062164 16667.0 152.065689 2815.0 158.060181 37795.0 160.075806 4905.0 186.054794 43112.0 289.131561 3637.0 305.09198 3310.0 305.127991 46627.0 314.68396 2454.0 317.127777 169685.0 345.122894 752041.0 346.125214 6108.0 358.154053 5365.0 360.125305 2935.0 396.207397 2699.0 468.55603 2841.0 496.187317 5302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114453 PEPMASS=494.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquino lylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-21-9-10-25-26(15-21)37-14-13-36-25)18-32-24-8-4-3-7-22(24)23(16-28(32)34)29(35)31-12-11-19-5-1-2-6-20(19)17-31/h1-10,15-16H,11-14,17-18H2,(H,30,33) INCHIAUX=NMCMVEXMLSARCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114453 SCANS=12019 59.651169 2598.0 92.3871 4512.0 104.295036 3186.0 106.01252 2700.0 116.050636 6285.0 118.662277 3212.0 122.024872 17032.0 128.050888 63396.0 130.066284 24980.0 132.864319 2772.0 142.066315 42678.0 144.045822 10698.0 149.011353 5690.0 150.056015 3559.0 156.045578 5042.0 157.053085 12617.0 158.061493 48551.0 168.045944 14153.0 172.040176 5485.0 176.035782 4559.0 184.040466 39337.0 186.056259 288785.0 210.143997 4019.0 271.124115 6055.0 274.122681 3671.0 275.119171 12042.0 287.120209 5007.0 299.121033 4048.0 303.114319 83776.0 315.115845 11904.0 317.129669 131845.0 317.170593 5747.0 319.108429 32570.0 343.108215 61953.0 480.233795 2875.0 494.172699 963759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114454 PEPMASS=540.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquino lylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-21-9-10-25-26(15-21)37-14-13-36-25)18-32-24-8-4-3-7-22(24)23(16-28(32)34)29(35)31-12-11-19-5-1-2-6-20(19)17-31/h1-10,15-16H,11-14,17-18H2,(H,30,33) INCHIAUX=NMCMVEXMLSARCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114454 SCANS=12020 62.199169 2147.0 88.436081 2355.0 92.386673 3922.0 186.056335 10881.0 317.130951 3241.0 357.414368 2627.0 395.983398 2905.0 494.173035 101471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114455 PEPMASS=466.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C23H22BrN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=OKPNFQBZCFTNGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114455 SCANS=12021 50.158859 2821.0 53.187439 3431.0 61.987961 33460.0 62.417091 2772.0 66.759323 3566.0 78.918648 54118.0 88.673477 3056.0 92.40107 3036.0 102.60141 3366.0 128.050568 255525.0 138.536362 3566.0 140.966202 2635.0 142.06601 6386.0 144.045364 6728.0 146.061249 5986.0 156.045029 21338.0 157.038406 4941.0 157.053299 130932.0 157.067245 6150.0 158.025558 20809.0 169.961304 94035.0 172.040573 26877.0 174.056091 5180.0 176.035187 6015.0 184.040482 241665.0 185.048141 20231.0 194.293869 2842.0 202.050903 5958.0 209.110168 3512.0 209.140137 6816.0 225.1409 25037.0 226.124283 5883.0 227.120026 36718.0 229.134949 3597.0 237.104538 11781.0 239.119965 6047.0 241.134766 133972.0 243.113724 13695.0 250.042282 3976.0 255.114014 227389.0 269.1297 215497.0 271.108948 67108.0 273.550598 2923.0 295.108795 173090.0 426.361481 3150.0 428.117767 51186.0 430.11615 56978.0 438.081635 3558.0 466.077393 2359309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114456 PEPMASS=468.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C23H22BrN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=OKPNFQBZCFTNGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114456 SCANS=12022 85.651154 2462.0 91.14962 2477.0 91.869041 2687.0 98.096397 5871.0 112.075974 3702.0 123.437172 3289.0 133.899246 2363.0 186.055313 6004.0 225.13707 3267.0 241.132156 4761.0 257.128937 23752.0 257.154785 3467.0 269.102661 5959.0 269.128174 232240.0 297.123016 846956.0 310.152008 4393.0 468.093567 36389.0 614.392944 2788.0 645.128662 2665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114457 PEPMASS=490.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C23H22BrN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=OKPNFQBZCFTNGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114457 SCANS=12023 54.327229 2687.0 92.390343 2671.0 99.11705 3263.0 104.295853 2460.0 104.608383 2489.0 112.544403 2544.0 118.669746 3213.0 179.086258 2682.0 257.127838 5064.0 269.128235 10796.0 407.000092 13966.0 469.085083 41541.0 469.584869 42112.0 470.086639 11693.0 478.086731 22836.0 478.59317 12710.0 479.086456 5034.0 489.598145 10931.0 490.073273 1737885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114458 PEPMASS=512.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C23H22BrN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=OKPNFQBZCFTNGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114458 SCANS=12024 61.425308 2206.0 76.564461 2502.0 95.185562 2594.0 102.101532 2829.0 110.958389 2658.0 121.889236 2687.0 240.757538 2820.0 426.010345 3048.0 466.078125 29772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114459 PEPMASS=168.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CARBAZOLE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)[nH]c1ccccc12 INCHI=InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H INCHIAUX=UJOBWOGCFQCDNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114459 SCANS=12025 67.935226 2840.0 71.481644 2360.0 75.156464 2650.0 84.959892 352036.0 85.963303 79027.0 88.968422 3067.0 92.368652 3081.0 102.970047 50233.0 103.973457 16194.0 113.963982 2865.0 120.980743 9715.0 122.968781 3110.0 125.98613 16173.0 126.955353 20559.0 126.964493 3888.0 126.989616 10046.0 128.950806 10343.0 139.054382 3225.0 140.950882 14597.0 143.997116 12713.0 144.965164 27777.0 145.000473 10541.0 146.961243 3607.0 148.977036 3062.0 167.0728 31157.0 167.516846 3349.0 168.08075 3703055.0 176.453384 2790.0 190.647598 2631.0 214.003876 2822.0 232.160812 2302.0 249.236954 2805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114460 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SYRINGIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)cc(OC)c1O INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114460 SCANS=12026 51.023579 3511.0 53.039108 39793.0 55.018452 4638.0 56.965271 18364.0 61.010948 3212.0 65.039001 3350.0 67.054558 16507.0 74.096802 82424.0 79.021507 54903.0 79.529427 3550.0 81.033829 4348.0 84.959923 11555.0 95.04924 296046.0 97.512108 2540.0 100.075752 21950.0 106.992157 3007.0 111.044212 3271.0 121.028549 21469.0 123.044006 357081.0 125.002663 10225.0 125.023567 23938.0 134.978714 34028.0 137.059387 4843.0 137.512619 3031.0 139.038742 4193.0 140.04686 1775798.0 145.02449 5852.0 146.517654 4652.0 149.023056 12260.0 152.950958 3747.0 152.989517 42821.0 154.029449 23213.0 155.070251 637589.0 159.006516 34887.0 162.973175 2957.0 166.026352 4488.0 167.01947 6431.0 167.033844 56672.0 170.99881 3851.0 173.0811 32492.0 174.984818 3589.0 175.984497 13983.0 180.984589 13238.0 181.049484 183038.0 182.052155 3626.0 196.003632 3531.0 199.00061 5891.0 199.059906 89656.0 199.180588 52564.0 214.01445 17187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114461 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SYRINGIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)cc(OC)c1O INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114461 SCANS=12027 56.855598 2518.0 57.544159 2387.0 62.565029 2576.0 65.003014 4304.0 66.737732 3942.0 75.061073 2560.0 82.393341 3912.0 84.43708 2208.0 92.371521 2639.0 95.013786 4850.0 97.029259 17228.0 111.008583 3359.0 120.993523 3405.0 121.029533 207852.0 122.873169 2422.0 123.008797 112007.0 136.988876 3408.0 137.024811 2438.0 137.995041 3193.0 138.032272 174860.0 139.003723 4091.0 153.055756 338895.0 154.999496 8098.0 166.998611 241623.0 169.014862 18873.0 181.014297 5520.0 182.022156 1197080.0 197.045578 601404.0 210.509491 3175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114462 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SYRINGIC ACID CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)cc(OC)c1O INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114462 SCANS=12028 53.03907 10308.0 53.78228 2696.0 55.018398 5351.0 56.96529 148412.0 61.010891 3829.0 65.039001 78498.0 67.054573 38618.0 69.033867 40595.0 69.070381 3771.0 70.942146 19210.0 71.952263 5098.0 75.044189 2969.0 79.021683 4173.0 79.054558 10014.0 82.005219 12949.0 82.010406 2523.0 82.041672 27383.0 84.95993 1084424.0 85.028603 64700.0 88.952744 4500.0 93.033722 28682.0 95.049294 13688.0 97.02845 16753.0 97.064919 41530.0 97.991364 58627.0 98.975227 3585.0 99.007797 2568.0 102.970177 147506.0 107.024551 3012.0 107.511017 5446.0 108.02076 6250.0 109.005524 3306.0 110.036148 43924.0 111.044159 20509.0 111.968483 21261.0 113.554291 2514.0 114.031563 3070.0 115.022743 4691.0 116.001747 25679.0 116.012077 9760.0 116.516243 33836.0 116.972107 5026.0 117.019043 3175.0 119.018967 9577.0 120.980888 32846.0 121.00489 14753.0 121.028236 39755.0 124.02832 25482.0 125.059708 39525.0 125.521294 14534.0 125.985909 10147.0 127.002609 5053.0 128.014603 2302.0 128.024155 21771.0 128.526489 2945.0 129.054642 4174.0 129.968262 2869.0 129.978668 5959.0 130.010086 33298.0 133.033325 14558.0 134.978668 18041.0 135.536224 17294.0 137.01796 34456.0 137.028442 4208.0 137.519653 10281.0 138.031296 28063.0 139.015411 3729.0 139.533035 3177.0 139.963516 11541.0 142.026093 104584.0 143.996704 5761.0 144.541306 5693.0 146.023026 89332.0 146.524689 25770.0 148.525742 4675.0 149.023056 3859.0 152.949844 14089.0 152.989548 13208.0 155.027893 3940.0 157.011719 13434.0 157.531387 12716.0 157.974014 12377.0 158.01355 13892.0 162.973618 223478.0 165.9617 3127.0 166.026184 13630.0 170.020828 4219.0 170.960388 2882.0 171.06485 46795.0 175.985565 2664.0 180.984238 485626.0 181.049484 1623618.0 182.052872 31356.0 182.853256 2637.0 197.387222 2500.0 198.99498 53710.0 204.000504 17746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114463 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SYRINGIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)cc(OC)c1O INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114463 SCANS=12029 52.547989 2329.0 53.08987 2201.0 64.950478 2165.0 73.946159 2625.0 82.391632 3512.0 92.371223 3579.0 114.690292 1926.0 121.029427 13754.0 123.008904 20239.0 138.032257 33127.0 150.979553 2753.0 153.055176 32482.0 157.862442 2792.0 158.034103 2119.0 166.998367 47614.0 182.022034 264423.0 197.045517 122630.0 210.030594 2327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114464 PEPMASS=310.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9Cl3O/c16-12-5-2-11(3-6-12)15(19)8-4-10-1-7-13(17)9-14(10)18/h1-9H/b8-4+ INCHIAUX=GSQGUMFXFLWUJU-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114464 SCANS=12030 62.182541 2149.0 137.015335 19403.0 138.994736 204341.0 165.010193 34010.0 170.976654 98549.0 174.971375 26018.0 198.971436 521834.0 209.117004 3042.0 209.814545 5150.0 209.833572 2916.0 233.46022 2654.0 237.111313 3653.0 241.042252 3467.0 248.011703 2763.0 275.002319 68707.0 276.009735 37655.0 282.98175 3277.0 292.967651 14599.0 295.955078 9699.0 310.979065 1688428.0 311.218109 30197.0 311.255157 147813.0 311.289246 6010.0 312.405273 2521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114465 PEPMASS=217.102 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tschimganidin CollisionEnergy:102040 [M+2Na]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OC2CC(C)=CCCC(C)=CC(O)C2C(C)C)ccc1O INCHI=InChI=1S/C23H32O5/c1-14(2)22-19(25)11-15(3)7-6-8-16(4)12-21(22)28-23(26)17-9-10-18(24)20(13-17)27-5/h8-11,13-14,19,21-22,24-25H,6-7,12H2,1-5H3/b15-11+,16-8?/t19-,21+,22-/m1/s1 INCHIAUX=OLJDCWYDXLXFJK-YKAHSWEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114465 SCANS=12031 62.307449 2426.0 92.369766 2485.0 104.279167 2901.0 121.635986 2294.0 143.599503 2298.0 217.104477 1051749.0 234.95047 4194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114466 PEPMASS=209.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114466 SCANS=12032 50.202541 2940.0 58.718719 2377.0 61.010929 18591.0 61.535351 2396.0 66.73175 2963.0 70.530884 2366.0 70.572678 2440.0 71.167969 2513.0 73.651894 2410.0 74.023933 177037.0 76.426537 2656.0 79.020889 2912.0 88.039413 42670.0 90.947899 2971.0 94.065163 1115895.0 99.007568 105470.0 104.04924 31759.0 116.034019 10474.0 118.064957 95444.0 120.044243 221216.0 132.044113 32938.0 136.075623 533069.0 136.188889 3403.0 146.059891 620959.0 149.01152 4893.0 150.054825 322136.0 150.950806 40050.0 154.536758 2427.0 163.071014 5585.0 163.086426 152841.0 164.07045 80162.0 167.953812 4571.0 168.961243 15731.0 174.054764 352530.0 179.385117 3090.0 180.983994 4600.0 185.075455 3233.0 185.928345 20760.0 185.945847 3864.0 185.964584 13490.0 191.081177 3719.0 192.065262 1060268.0 203.937851 61428.0 208.943314 26995.0 209.092163 103807.0 226.953949 45445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114467 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114467 SCANS=12033 52.135792 2234.0 58.033089 2255.0 68.766441 2156.0 72.008942 12630.0 72.469093 1932.0 74.204651 2144.0 79.171593 1971.0 87.050591 2371.0 92.195084 2482.0 93.713158 2375.0 118.066452 4365.0 118.992844 2644.0 128.050583 15081.0 131.03775 4594.0 134.874069 2445.0 144.045441 50621.0 146.061157 57814.0 162.983185 28213.0 172.040375 10531.0 177.834763 2126.0 178.876694 2345.0 190.050735 69611.0 206.971878 8343.0 228.941895 2057.0 262.111664 1941.0 293.865601 2196.0 330.980377 2224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114468 PEPMASS=215.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-chloro-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C2CC3C(OC(=O)C31)C2Cl INCHI=InChI=1S/C9H9ClO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12) INCHIAUX=ZCJNJGNVUGMXST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114468 SCANS=12034 59.224701 1930.0 66.742371 2058.0 68.699417 1882.0 70.05191 1930.0 92.376129 2415.0 103.096573 1919.0 104.283867 2499.0 131.162048 2070.0 157.86351 12962.0 212.418594 1881.0 214.860367 2842.0 215.010284 78063.0 215.092072 7915.0 322.003326 2825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114469 PEPMASS=431.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-chloro-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic acid CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C2CC3C(OC(=O)C31)C2Cl INCHI=InChI=1S/C9H9ClO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12) INCHIAUX=ZCJNJGNVUGMXST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114469 SCANS=12035 56.561821 2374.0 57.66161 2666.0 61.015759 2300.0 66.73632 2973.0 82.39032 3233.0 87.168373 2348.0 90.933403 2988.0 118.643692 3896.0 192.929276 4364.0 215.011932 244641.0 221.523712 2752.0 270.424011 2709.0 326.159241 2502.0 431.032318 18923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114470 PEPMASS=217.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-chloro-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C2CC3C(OC(=O)C31)C2Cl INCHI=InChI=1S/C9H9ClO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12) INCHIAUX=ZCJNJGNVUGMXST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114470 SCANS=12036 55.934799 3490.0 72.937393 4307.0 79.054604 2777.0 90.947906 3551.0 91.05439 202775.0 92.358139 2127.0 104.266243 2670.0 107.951431 2739.0 113.963898 3783.0 127.030922 104003.0 128.950073 16723.0 136.195221 2319.0 144.957062 2308.0 146.961151 8764.0 149.960602 3755.0 157.96608 4958.0 175.976257 8098.0 217.026184 438869.0 217.104568 13999.0 235.035614 8677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114471 PEPMASS=244.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[(2,4,5-trimethoxyphenyl)methylene]methane-1,1-dicarbonitrile CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=C(C#N)C#N INCHI=InChI=1S/C13H12N2O3/c1-16-11-6-13(18-3)12(17-2)5-10(11)4-9(7-14)8-15/h4-6H,1-3H3 INCHIAUX=FKXBJORZHOGQRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114471 SCANS=12037 56.965099 4073.0 71.754173 3760.0 82.391197 3223.0 84.960007 3246.0 89.036957 3166.0 89.849586 2953.0 118.065117 3261.0 120.150436 2904.0 128.049744 4335.0 132.043991 2776.0 136.73175 2760.0 141.044724 11679.0 143.06015 13490.0 143.516891 3442.0 146.060013 13522.0 152.521561 21857.0 154.015182 12167.0 158.04747 116934.0 158.060364 4500.0 159.054886 4314.0 160.032806 20515.0 161.527115 94390.0 162.535477 22526.0 164.02977 11968.0 167.316025 3486.0 169.038849 103457.0 170.532516 42767.0 171.055389 64990.0 171.54158 72376.0 172.038803 5302.0 173.034973 30782.0 173.070938 194699.0 174.054932 11401.0 178.044235 167631.0 179.070831 3722.0 179.535614 3005.0 180.546844 284276.0 182.040314 3685.0 183.049698 46685.0 186.042175 59428.0 187.049728 42775.0 189.133087 3027.0 189.552139 395044.0 192.054993 82775.0 198.042068 28369.0 198.557617 56982.0 199.050461 10199.0 201.065308 532738.0 202.050262 4105.0 203.563293 14006.0 212.567993 23753.0 214.037613 9893.0 229.060608 1409120.0 230.069305 5307.0 244.084076 2984673.0 244.263016 98181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114472 PEPMASS=339.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-(3-nitrophenyl)isoxazol-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1ON=C(c2cccc([N+](=O)[O-])c2)C1=Cc1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H10N2O6/c20-17-13(6-10-4-5-14-15(7-10)24-9-23-14)16(18-25-17)11-2-1-3-12(8-11)19(21)22/h1-8H,9H2/b13-6- INCHIAUX=CUSVTLLDOCQKAB-MLPAPPSSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114472 SCANS=12038 83.033417 2648.0 89.038887 21298.0 91.05442 10738.0 92.385033 3553.0 105.033707 16821.0 117.033737 22957.0 118.66198 2960.0 119.049744 2626.0 121.615173 2921.0 129.997604 2580.0 133.02832 41167.0 135.031662 17876.0 135.042587 3712.0 136.0159 2955.0 136.223312 3098.0 147.043747 40486.0 148.039322 15587.0 149.021973 6386.0 149.034363 99966.0 150.018234 73366.0 158.912323 3268.0 161.023361 29378.0 167.044601 5261.0 174.018906 11525.0 190.063232 4782.0 191.033371 5834.0 191.072922 17457.0 192.080704 3106.0 206.05925 4419.0 208.310333 5378.0 208.330948 5959.0 219.06691 3612.0 234.055649 2944.0 235.061447 3961.0 238.049301 4321.0 239.057358 2972.0 245.538605 2425.0 246.289139 2615.0 248.071396 3961.0 253.061371 14332.0 254.043503 6034.0 257.066559 5463.0 264.064941 6045.0 266.045197 3003.0 267.049744 4123.0 281.055084 50030.0 282.040588 3116.0 292.058746 14378.0 294.037079 3442.0 295.046722 9882.0 309.050354 61161.0 325.057739 74540.0 339.060577 1683266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114473 PEPMASS=223.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3-methyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1ncn2CC(=O)O INCHI=InChI=1S/C8H8N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,13,14)(H,10,15,16) INCHIAUX=AGASXISVTOCAIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114473 SCANS=12039 56.79211 2364.0 66.758972 3327.0 69.680603 2603.0 70.587143 2429.0 73.972107 2744.0 76.045563 2239.0 89.169937 2827.0 95.02478 3613.0 96.583504 2684.0 97.004257 4832.0 108.056717 4974.0 109.902893 2558.0 111.020767 3777.0 118.682022 2778.0 122.035942 2644409.0 122.389877 2950.0 123.007729 5032.0 126.030907 5578.0 136.051636 53370.0 137.975723 2830.0 138.030609 55349.0 154.025665 598494.0 156.041321 14545.0 165.04155 557791.0 179.057266 686144.0 181.036011 27001.0 223.047089 375465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114474 PEPMASS=225.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3-methyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1ncn2CC(=O)O INCHI=InChI=1S/C8H8N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,13,14)(H,10,15,16) INCHIAUX=AGASXISVTOCAIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114474 SCANS=12040 67.279831 2501.0 70.713257 2786.0 81.044998 9214.0 86.023613 3203.0 88.537369 2867.0 92.383629 2939.0 93.758087 2226.0 94.984703 2455.0 108.055389 3648.0 109.039429 26923.0 124.050636 42051.0 127.049957 34945.0 135.065796 4688.0 136.04985 15609.0 138.065918 24323.0 142.061172 24029.0 154.047455 5149.0 154.060898 103867.0 156.076538 22123.0 156.974747 4065.0 161.044998 4615.0 161.774292 2722.0 166.06456 3594.0 167.056213 248156.0 178.108093 2734.0 179.056198 226297.0 182.055969 80727.0 183.092361 9237.0 197.066788 1306691.0 199.071091 2861.0 200.06633 154890.0 201.97261 14747.0 207.029938 4848.0 207.051102 103424.0 211.726913 4081.0 225.061844 2453640.0 225.13623 53779.0 226.042984 2886.0 227.040741 166793.0 228.999496 10780.0 229.021774 18466.0 247.013474 3606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114475 PEPMASS=335.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=penicillin g CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N=C(O)Cc3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 INCHIAUX=JGSARLDLIJGVTE-MBNYWOFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114475 SCANS=12041 57.045448 3245.0 59.049641 3847.0 69.045082 20433.0 70.029083 19925.0 70.065483 749437.0 71.049149 4380.0 71.073357 17421.0 72.0811 114758.0 73.065224 4563.0 74.006218 20712.0 76.02198 5245.0 83.049332 7684.0 87.026466 143136.0 89.016609 12063.0 89.042023 3727.0 91.054329 549955.0 94.06517 5862.0 95.072922 4117.0 97.039627 6083.0 98.023621 7429.0 98.060059 59539.0 99.054947 3832.0 102.000763 4403.0 104.262138 4370.0 114.037117 57837.0 114.748482 3391.0 115.021133 27694.0 116.014641 3381.0 116.070534 762223.0 125.034363 5720.0 126.037033 26881.0 128.052826 52015.0 129.03688 12657.0 130.06485 21701.0 131.049759 5273.0 133.031921 5825.0 134.0186 3707.0 137.070999 12696.0 139.086411 17292.0 142.03212 11962.0 143.063614 116274.0 144.047699 5444.0 145.079605 4767.0 147.026413 5505.0 154.031525 5310.0 156.047485 44080.0 158.060028 14875.0 159.067856 3661.0 159.092346 4664.0 160.042496 404690.0 164.053482 3764.0 170.02739 3453.0 171.058548 123937.0 172.042648 35197.0 174.038177 5062.0 175.085663 4633.0 176.070312 279928.0 185.071594 5616.0 189.068924 101037.0 192.04718 7999.0 199.054016 23567.0 202.032211 19172.0 203.081146 181648.0 211.121857 4145.0 217.063904 3942005.0 218.026215 20023.0 220.042374 1767961.0 239.117493 7439.0 255.111496 7801.0 256.078857 49372.0 257.129028 5137.0 271.089417 65248.0 272.074371 26592.0 289.100342 44515.0 300.067749 37096.0 301.116394 16465.0 307.109467 37788.0 317.094788 478055.0 318.079895 33853.0 335.105133 2033002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114476 PEPMASS=367.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-4-phenylchromen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(-c2ccccc2)c1-c1ccc(Cl)cc1Cl INCHI=InChI=1S/C21H12Cl2O2/c22-14-10-11-15(17(23)12-14)20-19(13-6-2-1-3-7-13)16-8-4-5-9-18(16)25-21(20)24/h1-12H INCHIAUX=VDYVENFAJIUXMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114476 SCANS=12042 51.926559 2242.0 55.464161 2076.0 101.003342 3869.0 128.650497 3245.0 184.152786 2921.0 206.50502 2919.0 220.62529 2438.0 255.228516 2749.0 284.084381 2538.0 308.868713 2722.0 322.310394 35498.0 355.042023 2822.0 367.034027 918865.0 367.368103 91019.0 385.047272 3861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114477 PEPMASS=363.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c(C(O)=Nc2cccc(Cl)c2Cl)c(O)c2ccccc21 INCHI=InChI=1S/C17H12Cl2N2O3/c1-21-12-8-3-2-5-9(12)15(22)13(17(21)24)16(23)20-11-7-4-6-10(18)14(11)19/h2-8,22H,1H3,(H,20,23) INCHIAUX=OMYDVHQPECXRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114477 SCANS=12043 78.638649 2845.0 90.976791 39569.0 92.382393 2821.0 106.065063 14968.0 118.659027 3166.0 134.060059 172133.0 158.96431 33223.0 161.987228 52570.0 202.049728 612706.0 220.060364 2678996.0 222.064072 4380.0 226.951279 45375.0 243.076111 5830.0 345.01889 18974.0 363.029266 622246.0 363.298798 3504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114478 PEPMASS=361.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c(C(O)=Nc2cccc(Cl)c2Cl)c(O)c2ccccc21 INCHI=InChI=1S/C17H12Cl2N2O3/c1-21-12-8-3-2-5-9(12)15(22)13(17(21)24)16(23)20-11-7-4-6-10(18)14(11)19/h2-8,22H,1H3,(H,20,23) INCHIAUX=OMYDVHQPECXRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114478 SCANS=12044 89.58271 2383.0 92.394974 2472.0 136.233353 2317.0 159.972763 226985.0 174.03981 5277.0 174.055984 76242.0 222.262848 2459.0 325.038391 26123.0 328.73407 2347.0 340.984711 4451.0 361.016113 483263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114479 PEPMASS=307.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[5-(2-chlorophenyl)-1,2,3,4-tetraazolyl]-7,8-dioxabicyclo[3.2.1]octan-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(n2nnnc2-c2ccccc2Cl)C2COC1O2 INCHI=InChI=1S/C13H11ClN4O3/c14-8-4-2-1-3-7(8)12-15-16-17-18(12)9-5-10(19)13-20-6-11(9)21-13/h1-4,9,11,13H,5-6H2 INCHIAUX=ZILWLYWWNDPPOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114479 SCANS=12045 50.644989 2631.0 53.002651 10740.0 61.294979 2642.0 61.738991 2659.0 69.033798 53311.0 69.881889 2696.0 71.049438 858352.0 81.033836 10395.0 82.713577 2768.0 87.968323 2779.0 97.028358 386445.0 99.043991 977872.0 114.390633 2683.0 127.038742 102739.0 136.230804 3776.0 138.010239 32139.0 181.027191 141446.0 200.504288 3437.0 279.063751 9820.0 307.058411 2904520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114480 PEPMASS=532.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(acetylamino)-2-({3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-( hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)](2H-3,4,5,6-tetrahydropyran -2-yl)}amino)phenyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(N=C(C)O)c(NC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1 INCHI=InChI=1S/C22H33N3O12/c1-8(28)23-10-3-4-11(24-9(2)29)12(5-10)25-21-18(33)17(32)20(14(7-27)35-21)37-22-19(34)16(31)15(30)13(6-26)36-22/h3-5,13-22,25-27,30-34H,6-7H2,1-2H3,(H,23,28)(H,24,29) INCHIAUX=OOLYNDFUXLUWHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114480 SCANS=12046 61.028728 2863.0 73.949623 3327.0 77.759697 2718.0 85.028687 5915.0 104.281998 2886.0 107.060303 13093.0 115.080513 2680.0 131.059692 3710.0 149.071045 17609.0 151.659348 2625.0 166.097473 316707.0 173.071075 3223.0 190.097504 75805.0 208.107971 605091.0 213.632614 3708.0 214.097809 18742.0 232.108307 30962.0 244.107758 16494.0 250.118286 53039.0 256.107971 13169.0 268.108521 2808.0 274.118195 28966.0 286.118408 23450.0 316.128662 3678.0 334.138275 23200.0 352.149139 5565.0 370.161194 16148.0 457.067413 2904.0 474.804321 3199.0 514.205627 13863.0 532.133606 3974.0 532.212769 99484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114481 PEPMASS=576.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(acetylamino)-2-({3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-( hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)](2H-3,4,5,6-tetrahydropyran -2-yl)}amino)phenyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(N=C(C)O)c(NC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1 INCHI=InChI=1S/C22H33N3O12/c1-8(28)23-10-3-4-11(24-9(2)29)12(5-10)25-21-18(33)17(32)20(14(7-27)35-21)37-22-19(34)16(31)15(30)13(6-26)36-22/h3-5,13-22,25-27,30-34H,6-7H2,1-2H3,(H,23,28)(H,24,29) INCHIAUX=OOLYNDFUXLUWHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114481 SCANS=12047 56.031391 2638.0 59.013409 19997.0 71.013519 16543.0 73.963814 2820.0 82.410721 3116.0 85.561821 3246.0 89.02446 40033.0 92.392227 3005.0 95.280167 2950.0 101.024391 14817.0 104.303886 3802.0 113.024498 6910.0 119.035011 11537.0 143.035233 3342.0 153.790268 2857.0 161.045303 10724.0 164.082932 4077.0 174.067352 89606.0 179.056061 153607.0 186.067398 6085.0 188.083221 58057.0 202.098846 35390.0 206.094315 6190.0 210.730209 4131.0 216.076126 3936.0 218.093735 2920.0 220.109955 12052.0 221.066895 5381.0 230.093521 36317.0 248.104202 128963.0 254.094315 4041.0 260.103912 3991.0 263.07843 5050.0 272.10495 18289.0 284.103943 4734.0 290.114594 146503.0 314.115387 18084.0 332.125641 61107.0 350.135803 103813.0 350.18219 4806.0 424.489441 2821.0 512.187439 6462.0 530.198608 121862.0 576.205444 16893.0 596.37262 3713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114482 PEPMASS=554.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(acetylamino)-2-({3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-( hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)](2H-3,4,5,6-tetrahydropyran -2-yl)}amino)phenyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(N=C(C)O)c(NC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1 INCHI=InChI=1S/C22H33N3O12/c1-8(28)23-10-3-4-11(24-9(2)29)12(5-10)25-21-18(33)17(32)20(14(7-27)35-21)37-22-19(34)16(31)15(30)13(6-26)36-22/h3-5,13-22,25-27,30-34H,6-7H2,1-2H3,(H,23,28)(H,24,29) INCHIAUX=OOLYNDFUXLUWHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114482 SCANS=12048 66.743523 2849.0 73.951424 3592.0 93.28064 3009.0 96.256271 2818.0 106.683243 3083.0 106.934097 2758.0 116.475456 2760.0 118.650597 3347.0 128.368637 2636.0 139.987396 3163.0 147.284241 2783.0 148.95816 2984.0 203.052963 6065.0 230.089676 4969.0 242.090057 5010.0 245.063339 39636.0 272.100281 248877.0 302.111938 3436.0 305.083893 259122.0 392.142944 6047.0 461.250732 2836.0 554.195251 1193246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114483 PEPMASS=530.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(acetylamino)-2-({3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-( hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)](2H-3,4,5,6-tetrahydropyran -2-yl)}amino)phenyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(N=C(C)O)c(NC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1 INCHI=InChI=1S/C22H33N3O12/c1-8(28)23-10-3-4-11(24-9(2)29)12(5-10)25-21-18(33)17(32)20(14(7-27)35-21)37-22-19(34)16(31)15(30)13(6-26)36-22/h3-5,13-22,25-27,30-34H,6-7H2,1-2H3,(H,23,28)(H,24,29) INCHIAUX=OOLYNDFUXLUWHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114483 SCANS=12049 58.188938 3018.0 59.013432 40137.0 61.30307 2824.0 69.693466 2422.0 71.013649 21700.0 71.351501 3182.0 73.960258 3262.0 87.008507 3318.0 89.0243 53597.0 101.024529 13204.0 101.99221 2516.0 104.292908 2909.0 108.943573 2851.0 113.024307 11103.0 119.035072 13998.0 129.697205 2603.0 131.035385 3833.0 143.035141 3860.0 161.0457 15099.0 164.083664 3548.0 168.896286 2899.0 171.575882 2878.0 174.06723 145071.0 179.056137 166357.0 179.074005 6276.0 186.06778 4737.0 188.082916 56466.0 191.672302 2807.0 200.083206 3456.0 202.098602 55713.0 206.093292 10140.0 213.646942 4185.0 220.109406 6564.0 221.066986 6584.0 229.388641 2774.0 230.09346 35073.0 248.10408 146288.0 254.09317 11563.0 260.104218 6774.0 272.104156 24959.0 284.102783 5473.0 290.114777 177240.0 291.092896 3053.0 302.113983 5283.0 314.115143 21292.0 332.124878 79174.0 350.136139 100429.0 398.008087 2869.0 442.758606 2725.0 530.200256 16256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114484 PEPMASS=299.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cafestol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCc3occc3C1CCC13CC(CCC12)C(O)(CO)C3 INCHI=InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 INCHIAUX=DNJVYWXIDISQRD-HWUKTEKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114484 SCANS=12050 53.039162 3944.0 67.054604 25226.0 67.057983 2630.0 69.07016 5233.0 79.054367 17374.0 81.033684 125588.0 81.070084 94217.0 83.049179 3073.0 91.054329 38708.0 93.07 57060.0 95.049133 160440.0 95.085587 58968.0 97.06459 11376.0 105.069794 116495.0 107.048683 5279.0 107.085403 72440.0 109.064613 26870.0 109.100891 20820.0 111.079987 4699.0 117.069633 7139.0 119.076248 3183.0 119.085426 63083.0 121.064743 85352.0 121.101158 30782.0 123.08033 43340.0 129.06929 12840.0 130.970215 2840.0 131.048676 12326.0 131.08548 48143.0 133.064621 79430.0 133.100983 29428.0 135.080261 62996.0 135.116806 20795.0 137.095856 4741.0 137.132156 24832.0 137.894852 2789.0 141.069489 4516.0 143.085388 16206.0 145.064346 11592.0 145.10112 38213.0 147.080353 143793.0 147.116608 272872.0 149.095825 70092.0 149.132309 4626.0 154.932693 3194.0 155.085083 13104.0 157.064438 4098.0 157.101135 29929.0 159.080383 12692.0 159.116989 26944.0 161.095779 19741.0 161.132553 6965.0 163.111115 5250.0 165.127258 118897.0 167.084808 5287.0 169.100647 17545.0 171.079468 6199.0 171.115967 22612.0 173.095291 35408.0 173.131973 11728.0 175.111191 14177.0 179.085938 3260.0 181.100876 21146.0 183.116089 20338.0 185.095825 2944.0 185.132111 17167.0 185.405167 2883.0 187.111191 18661.0 187.147873 77246.0 189.127075 5069.0 195.11676 16984.0 197.132812 25165.0 199.11084 6225.0 199.147415 44181.0 201.126968 12363.0 202.139847 3222.0 203.14183 4089.0 205.158325 14344.0 207.115921 11674.0 208.12532 3420.0 209.132492 12939.0 209.415207 4259.0 211.147476 11550.0 213.126022 3513.0 213.163254 4596.0 215.142685 4698.0 217.158691 66191.0 221.132065 19368.0 223.147949 17024.0 225.126694 14746.0 225.163071 24692.0 235.146759 12424.0 237.162521 19190.0 239.14328 19922.0 241.157684 5701.0 243.173264 24895.0 251.177841 3387.0 253.158401 32673.0 253.194321 55268.0 255.17308 17415.0 263.178375 66810.0 271.203674 17732.0 281.189209 401148.0 284.170898 3930.0 299.093048 136915.0 299.199799 2808452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114485 PEPMASS=321.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=aphidicolin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO INCHI=InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1 INCHIAUX=NOFOAYPPHIUXJR-APNQCZIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114485 SCANS=12051 60.86068 2393.0 67.055038 12305.0 69.070686 4286.0 79.055237 10778.0 81.07003 66308.0 82.28759 2512.0 83.08609 5351.0 91.054893 11059.0 93.070023 29267.0 95.085548 67362.0 97.101578 9924.0 99.080872 3140.0 105.069733 38285.0 107.085403 37057.0 107.092598 2240.0 109.100929 49966.0 111.116364 3419.0 117.070137 17488.0 119.085587 19586.0 121.101028 26578.0 123.080597 2640.0 123.117203 13417.0 129.070175 4145.0 131.085327 32793.0 133.100784 26299.0 135.11673 23345.0 139.111847 5323.0 143.085678 23420.0 145.100967 32082.0 147.116333 28849.0 149.132492 22034.0 151.112152 4669.0 155.085541 3417.0 157.100449 24015.0 159.11615 33484.0 161.095642 3644.0 161.132309 38294.0 163.111908 2803.0 163.148453 9567.0 165.126511 2519.0 169.10112 9940.0 171.116043 28856.0 173.132156 25657.0 175.112579 11920.0 175.148438 17483.0 177.127838 10234.0 179.143127 4967.0 183.117172 10350.0 185.132263 27989.0 187.147507 26939.0 189.12677 21044.0 191.14328 5083.0 191.807892 2865.0 197.132202 12549.0 199.148056 19686.0 201.129272 2802.0 201.163467 12349.0 203.142349 18146.0 205.159195 3971.0 207.138062 3128.0 208.789093 9436.0 211.148529 23882.0 213.164368 5586.0 215.14267 5346.0 215.178467 18257.0 221.15332 3314.0 225.164368 19383.0 227.178802 29352.0 229.157272 13613.0 229.195618 5722.0 233.149841 3342.0 239.17804 22654.0 241.194931 6257.0 243.173492 5645.0 245.189453 5480.0 255.209793 26238.0 257.192474 4788.0 257.225433 56104.0 267.210083 240410.0 273.220825 21483.0 285.22049 544760.0 303.230835 234347.0 303.27063 5873.0 321.127808 9766.0 321.166992 41885.0 321.240997 255177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114486 PEPMASS=361.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=aphidicolin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO INCHI=InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1 INCHIAUX=NOFOAYPPHIUXJR-APNQCZIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114486 SCANS=12052 65.697098 3061.0 68.251259 2578.0 70.278229 2551.0 73.914742 2461.0 93.446007 2276.0 93.950706 2950.0 104.295563 2787.0 340.21524 20208.0 340.71756 21553.0 341.115143 2683.0 349.219147 16320.0 349.723541 5666.0 361.233887 2961913.0 379.2453 41750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114487 PEPMASS=383.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=aphidicolin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO INCHI=InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1 INCHIAUX=NOFOAYPPHIUXJR-APNQCZIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114487 SCANS=12053 74.52491 2521.0 74.753151 2074.0 83.681152 2436.0 95.932007 2248.0 110.019974 2239.0 116.451317 2232.0 117.733437 2144.0 118.679573 2219.0 157.993958 2226.0 159.156128 2401.0 179.83902 2395.0 180.896286 2425.0 314.91394 2771.0 383.244324 3581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114488 PEPMASS=400.178 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[(5-aminonaphthyl)amino]methylene}-7-(8-{[(5-aminonaphthyl)amino]methylene} -1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphthyl))-3,8-dihydroxy-6-met hyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1cccc4c(N)cccc14)C(=O)C(O)=C3C(C)C)C(=CNc1cccc3c(N)cccc13)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C50H46N4O6/c1-23(2)39-31-19-25(5)41(47(57)43(31)33(45(55)49(39)59)21-53-37-17-9-11-27-29(37)13-7-15-35(27)51)42-26(6)20-32-40(24(3)4)50(60)46(56)34(44(32)48(42)58)22-54-38-18-10-12-28-30(38)14-8-16-36(28)52/h7-24,53-54,57-60H,51-52H2,1-6H3/b33-21-,34-22- INCHIAUX=KSGDKJTVCJWQNJ-YWQXDYITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114488 SCANS=12054 65.735809 3115.0 92.360786 3016.0 96.100143 2699.0 118.633842 3084.0 126.390587 3279.0 126.47493 3117.0 143.072845 6121.0 147.864761 2996.0 157.07547 10929.0 158.083801 232189.0 159.091675 93639.0 169.075974 381953.0 170.079742 20400.0 209.650299 4421.0 243.101166 35490.0 305.111725 3210.0 312.621429 3829.0 321.134003 13335.0 368.127045 3491.0 383.151642 4689.0 384.158783 4041.0 391.664948 16381.0 399.169434 35062.0 399.670135 13683.0 400.177704 1745950.0 400.679321 446551.0 400.741272 5664.0 473.195129 22825.0 474.20343 3151.0 483.18219 17467.0 485.196167 6680.0 624.82019 2963.0 631.27771 39245.0 641.259521 20954.0 642.265198 3999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114489 PEPMASS=799.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[(5-aminonaphthyl)amino]methylene}-7-(8-{[(5-aminonaphthyl)amino]methylene} -1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphthyl))-3,8-dihydroxy-6-met hyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1cccc4c(N)cccc14)C(=O)C(O)=C3C(C)C)C(=CNc1cccc3c(N)cccc13)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C50H46N4O6/c1-23(2)39-31-19-25(5)41(47(57)43(31)33(45(55)49(39)59)21-53-37-17-9-11-27-29(37)13-7-15-35(27)51)42-26(6)20-32-40(24(3)4)50(60)46(56)34(44(32)48(42)58)22-54-38-18-10-12-28-30(38)14-8-16-36(28)52/h7-24,53-54,57-60H,51-52H2,1-6H3/b33-21-,34-22- INCHIAUX=KSGDKJTVCJWQNJ-YWQXDYITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114489 SCANS=12055 69.272003 4040.0 73.935806 4472.0 78.323601 3012.0 90.976807 5239.0 129.988052 6384.0 136.180038 4261.0 158.083817 5086.0 158.964172 4157.0 159.091553 94698.0 169.075912 24221.0 265.963135 3871.0 351.564148 3612.0 468.157196 5323.0 483.103546 5355.0 483.179504 137206.0 641.264099 212928.0 798.966919 3717.0 799.503967 69247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114490 PEPMASS=797.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{[(5-aminonaphthyl)amino]methylene}-7-(8-{[(5-aminonaphthyl)amino]methylene} -1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphthyl))-3,8-dihydroxy-6-met hyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1cccc4c(N)cccc14)C(=O)C(O)=C3C(C)C)C(=CNc1cccc3c(N)cccc13)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C50H46N4O6/c1-23(2)39-31-19-25(5)41(47(57)43(31)33(45(55)49(39)59)21-53-37-17-9-11-27-29(37)13-7-15-35(27)51)42-26(6)20-32-40(24(3)4)50(60)46(56)34(44(32)48(42)58)22-54-38-18-10-12-28-30(38)14-8-16-36(28)52/h7-24,53-54,57-60H,51-52H2,1-6H3/b33-21-,34-22- INCHIAUX=KSGDKJTVCJWQNJ-YWQXDYITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114490 SCANS=12056 66.743187 3759.0 86.655067 3007.0 104.286217 4438.0 141.845963 3211.0 157.077454 59660.0 157.96814 3518.0 159.821259 3712.0 168.789917 3288.0 185.396759 4015.0 200.577972 3264.0 301.431793 3312.0 329.046082 4545.0 364.320251 3947.0 481.166229 41717.0 639.24939 75037.0 796.979309 5881.0 797.33551 159163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114491 PEPMASS=368.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-(4-methoxyphenyl)-5-(morpholin-4-ylmethyl)chromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(CN4CCOCC4)c(O)ccc3o2)cc1 INCHI=InChI=1S/C21H21NO5/c1-25-15-4-2-14(3-5-15)20-12-18(24)21-16(13-22-8-10-26-11-9-22)17(23)6-7-19(21)27-20/h2-7,12,23H,8-11,13H2,1H3 INCHIAUX=JEVRLDVQDNFCRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114491 SCANS=12057 64.14875 2706.0 70.065567 13761.0 71.156227 3020.0 73.029518 2523.0 88.075912 278154.0 100.525414 2836.0 104.269913 3142.0 118.638046 2780.0 127.557083 2559.0 140.247391 2768.0 149.023071 3545.0 167.03363 11690.0 187.866226 2973.0 238.869736 2914.0 266.057556 6432.0 281.080505 1756028.0 283.097321 3861.0 356.56369 3487.0 368.148804 3220408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114492 PEPMASS=263.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-6-[(3-hydroxypropyl)amino]-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCCNc1nc(O)nc(O)c1Br INCHI=InChI=1S/C7H10BrN3O3/c8-4-5(9-2-1-3-12)10-7(14)11-6(4)13/h12H,1-3H2,(H3,9,10,11,13,14) INCHIAUX=NBYMRXQPRVVEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114492 SCANS=12058 51.53014 2252.0 56.56963 2318.0 58.06572 5089.0 61.744659 2285.0 61.859852 2535.0 73.040237 10671.0 76.266571 2613.0 80.802818 2318.0 92.379333 3483.0 94.214371 2334.0 95.070602 2302.0 96.068428 14666.0 106.660461 2720.0 119.944557 3110.0 124.063751 3116.0 135.656982 2448.0 141.053009 15570.0 152.04631 2767.0 162.950775 10522.0 167.068771 33949.0 174.98703 16800.0 184.855011 2813.0 185.954453 16676.0 202.981628 29744.0 203.965469 5343.0 205.955093 12246.0 217.955826 274593.0 220.992371 3276.0 227.976288 2944.0 245.987106 566485.0 246.971985 3845.0 263.997589 2251958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114493 PEPMASS=261.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-bromo-6-[(3-hydroxypropyl)amino]-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCCNc1nc(O)nc(O)c1Br INCHI=InChI=1S/C7H10BrN3O3/c8-4-5(9-2-1-3-12)10-7(14)11-6(4)13/h12H,1-3H2,(H3,9,10,11,13,14) INCHIAUX=NBYMRXQPRVVEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114493 SCANS=12059 57.469959 2073.0 66.448303 2419.0 73.964706 3053.0 78.918678 229643.0 82.413261 2764.0 87.264557 2106.0 87.882103 2228.0 99.925842 83624.0 115.920563 4788.0 116.928284 15970.0 117.929764 215175.0 120.46344 2137.0 154.53299 2191.0 160.935425 3308.0 173.871475 4256.0 187.850479 5604.0 188.656769 2418.0 188.858719 13073.0 194.058151 2599.0 203.941025 39947.0 205.840195 4721.0 205.861023 94384.0 210.827866 3181.0 217.862076 2451.0 218.977249 88763.0 255.342621 2712.0 261.983215 1131158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114494 PEPMASS=273.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Methoxyuridine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cn(C2OC(CO)C(O)C2O)c(=O)nc1O INCHI=InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17) INCHIAUX=ZXIATBNUWJBBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114494 SCANS=12060 63.072239 2577.0 68.013741 18031.0 70.029427 5781.0 75.923019 2391.0 82.029617 10352.0 87.42012 2395.0 92.387817 2574.0 94.028992 2631.0 95.024971 6231.0 96.009354 4277.0 96.044998 3649.0 97.016792 5565.0 98.02475 73560.0 102.498734 2858.0 108.00914 80506.0 110.024773 91968.0 112.04052 32761.0 123.020264 4443.0 124.004433 4777.0 124.039726 2586.0 125.011833 106426.0 125.035477 14461.0 126.007111 129844.0 137.03598 14313.0 139.051239 5605.0 140.0354 350946.0 141.03064 525470.0 150.019455 3173.0 151.015198 13115.0 155.04657 5101.0 168.016647 5547.0 168.031555 22299.0 183.041214 1019892.0 198.041306 5523.0 211.072845 2623.0 213.052765 2472.0 227.068069 4685.0 228.893295 4369.0 230.066574 18655.0 255.063202 3588.0 260.882812 3371.0 273.073212 1415801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114495 PEPMASS=297.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxyuridine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cn(C2OC(CO)C(O)C2O)c(=O)nc1O INCHI=InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17) INCHIAUX=ZXIATBNUWJBBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114495 SCANS=12061 56.066231 2350.0 61.010941 12875.0 73.047157 10493.0 79.021446 25476.0 83.410591 2381.0 85.178703 2279.0 91.057404 11480.0 99.238472 2675.0 104.288773 2244.0 133.405029 2739.0 155.031448 18591.0 165.026917 346748.0 212.056503 2723.0 218.97261 29549.0 225.041519 3489.0 227.911972 2498.0 234.988068 24362.0 236.983505 565115.0 265.018097 4123.0 266.999939 19241.0 281.050323 39185.0 283.03009 73158.0 296.951324 28815.0 296.986938 219150.0 297.068481 377410.0 299.061066 606632.0 314.883698 5485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114496 PEPMASS=319.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Methoxyuridine CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cn(C2OC(CO)C(O)C2O)c(=O)nc1O INCHI=InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17) INCHIAUX=ZXIATBNUWJBBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114496 SCANS=12062 52.130131 2118.0 57.21188 2199.0 77.929939 2150.0 84.11261 2204.0 104.547859 2284.0 118.66404 2341.0 121.714813 2055.0 136.219482 2461.0 139.759964 2140.0 146.231262 2415.0 182.955582 4569.0 273.071899 18134.0 318.883362 3574.0 329.510071 2466.0 412.269745 2775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114497 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)indoline-2-carboxylic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2ccccc2N1 INCHI=InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1 INCHIAUX=QNRXNRGSOJZINA-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114497 SCANS=12063 52.86964 2069.0 60.833302 1974.0 72.560188 2305.0 83.658119 2420.0 91.054329 22245.0 92.395187 2160.0 99.410217 2322.0 104.305069 2347.0 117.057449 5176.0 118.065071 844779.0 118.967934 2409.0 122.019669 11034.0 123.022362 3323.0 136.235107 2581.0 146.059982 360790.0 223.385086 2028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114498 PEPMASS=469.188 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-dibenzo[b,d]furan-2-yloxy-2-azabut-1-enyl)-2-[8-((1E)-4-dibenzo[b,d] furan-2-yloxy-2-azabut-1-enyl)-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-nap hthyl)]-3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCOc3ccc4oc5ccccc5c4c3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCOc3ccc4oc5ccccc5c4c3)c2c1O INCHI=InChI=1S/C58H52N2O10/c1-29(2)47-39-23-31(5)49(55(63)51(39)41(53(61)57(47)65)27-59-19-21-67-33-15-17-45-37(25-33)35-11-7-9-13-43(35)69-45)50-32(6)24-40-48(30(3)4)58(66)54(62)42(52(40)56(50)64)28-60-20-22-68-34-16-18-46-38(26-34)36-12-8-10-14-44(36)70-46/h7-18,23-30,61-66H,19-22H2,1-6H3/b59-27+,60-28+ INCHIAUX=UTABOWVIAJLYLZ-LUADJDLJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114498 SCANS=12064 95.773064 2842.0 104.295319 3472.0 121.404663 3149.0 129.987305 3131.0 134.841919 3394.0 143.953537 3209.0 165.069504 3222.0 175.848587 3352.0 183.044403 12936.0 183.080368 48897.0 184.051743 111777.0 185.058426 16254.0 211.075073 84096.0 212.07843 3870.0 214.062149 17073.0 219.091995 4728.0 227.070023 7288.0 228.07547 5713.0 228.101501 130090.0 229.105225 4059.0 233.089142 5292.0 242.093246 52742.0 242.593597 14064.0 243.100464 13367.0 255.617264 16025.0 256.103943 5252.0 256.606903 3646.0 263.61438 19033.0 265.96283 3149.0 272.131195 3990.0 277.138428 7128.0 347.624084 6758.0 348.128235 3031.0 355.640289 81777.0 356.141754 17650.0 369.163452 14827.0 440.780212 3093.0 441.126617 4503.0 455.181396 4995.0 461.675079 16511.0 465.169708 5519.0 467.147217 7401.0 468.161652 18209.0 468.679596 21660.0 469.18811 2935996.0 469.387268 214895.0 469.689697 851977.0 473.194305 31588.0 483.180145 229718.0 484.181488 39512.0 498.200378 3456.0 500.209442 6591.0 510.227448 13902.0 526.223328 13327.0 636.383728 3593.0 658.269348 3618.0 700.28772 4319.0 710.27356 88572.0 711.279846 25352.0 856.026306 3176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114499 PEPMASS=112.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc[nH]1 INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114499 SCANS=12065 53.002979 9835.0 56.050289 30464.0 67.042526 5663.0 68.050217 2424325.0 70.942413 66234.0 78.304413 5176.0 88.953033 26831.0 94.029297 1365060.0 104.260857 7333.0 111.969139 7113.0 112.039658 551666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114500 PEPMASS=110.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc[nH]1 INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114500 SCANS=12066 57.441631 3554.0 60.536911 3886.0 66.034668 2225382.0 68.600594 3594.0 77.714684 3721.0 81.022011 5147.0 81.361267 3907.0 82.399017 4130.0 110.024887 231561.0 114.609543 4651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114501 PEPMASS=238.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C=CC(=O)O INCHI=InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+ INCHIAUX=QABZTGNRWBRJBO-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114501 SCANS=12067 53.234669 2463.0 54.121868 2386.0 58.058361 3379.0 65.446877 2347.0 81.754639 2477.0 91.054161 11839.0 97.6371 2625.0 104.061958 28262.0 116.062172 10034.0 131.049011 117610.0 132.056824 292363.0 151.801254 2405.0 160.051636 146069.0 162.326431 2454.0 182.980606 5848.0 192.564774 2852.0 195.951538 235918.0 210.974274 10149.0 223.946335 542578.0 238.969742 2306533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114502 PEPMASS=256.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C=CC(=O)O INCHI=InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+ INCHIAUX=QABZTGNRWBRJBO-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114502 SCANS=12068 50.837589 2724.0 72.081017 30889.0 74.138008 2356.0 104.061859 5906.0 104.296417 2607.0 131.04892 31610.0 132.056808 122317.0 134.072815 10902.0 134.601852 2521.0 140.477173 2459.0 160.051468 67475.0 163.80661 2631.0 184.959061 14126.0 186.090927 66972.0 195.951141 37179.0 197.967636 3957.0 210.97406 4890.0 212.990295 25277.0 214.969604 72051.0 223.946213 233511.0 238.969635 2245088.0 256.978607 18969.0 257.164185 33782.0 393.665894 2926.0 447.743622 3092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114503 PEPMASS=254.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C=CC(=O)O INCHI=InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+ INCHIAUX=QABZTGNRWBRJBO-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114503 SCANS=12069 60.5215 2970.0 61.400021 2378.0 66.760719 2206.0 73.973213 2492.0 78.91864 734751.0 92.995689 12781.0 93.550568 2902.0 97.521027 2914.0 107.42778 2089.0 115.573647 2193.0 122.45945 2055.0 126.17643 2124.0 130.196457 2219.0 173.653046 2711.0 194.944656 112510.0 196.961548 13463.0 210.976395 35214.0 213.867477 2261.0 220.705246 2521.0 222.939651 234014.0 238.93605 4238.0 240.95105 2930.0 254.966873 233661.0 255.16066 4331.0 263.966644 3633.0 264.818573 3120.0 266.930908 20750.0 364.155334 2531.0 375.857422 2155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114504 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homogentisic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cc(O)ccc1O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114504 SCANS=12070 50.461559 6461.0 53.591572 5250.0 59.013302 12241.0 59.06049 5358.0 59.363949 5333.0 65.039383 7163.0 68.997833 71823.0 71.013603 89062.0 71.049957 27785.0 72.777977 5253.0 72.992531 5655.0 73.944588 6432.0 81.034561 51099.0 82.390533 7536.0 83.01371 26551.0 83.050163 84546.0 85.029404 178826.0 92.369217 7644.0 93.034492 103906.0 95.013657 56692.0 96.993233 13381.0 97.029411 8289.0 99.045174 259652.0 108.021767 242737.0 108.044937 7111.0 109.029617 817033.0 111.008537 10682.0 112.01667 5953.0 113.024689 65878.0 117.819809 5212.0 122.037491 660017.0 123.045357 2054422.0 125.024429 13463.0 127.039871 48098.0 137.024597 615490.0 138.929504 26845.0 139.059814 62040.0 140.011658 13746.0 149.799545 5653.0 150.349716 5954.0 167.035385 173994.0 167.054535 53573.0 181.015076 11620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114505 PEPMASS=409.188 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(1E)-4-(3-methoxyphenoxy)-2-azabut-1-enyl]-2-{8-[(1E)-4-(3-methoxyphenoxy)- 2-azabut-1-enyl]-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)}-3-meth yl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(OCCN=Cc2c(O)c(O)c(C(C)C)c3cc(C)c(-c4c(C)cc5c(C(C)C)c(O)c(O)c(C=NCCOc6cccc(OC)c6)c5c4O)c(O)c23)c1 INCHI=InChI=1S/C48H52N2O10/c1-25(2)37-33-19-27(5)39(45(53)41(33)35(43(51)47(37)55)23-49-15-17-59-31-13-9-11-29(21-31)57-7)40-28(6)20-34-38(26(3)4)48(56)44(52)36(42(34)46(40)54)24-50-16-18-60-32-14-10-12-30(22-32)58-8/h9-14,19-26,51-56H,15-18H2,1-8H3/b49-23+,50-24+ INCHIAUX=OXZNUMNMEFCFMO-BPXPPRBQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114505 SCANS=12071 66.745163 2504.0 67.977692 3155.0 82.397758 3568.0 90.079193 2813.0 90.97686 4944.0 91.054024 4082.0 92.377052 2784.0 121.06366 2956.0 123.041634 3278.0 123.080513 12326.0 124.051849 10499.0 125.059608 134409.0 147.30159 2574.0 147.405121 2626.0 151.075302 79273.0 152.401276 2845.0 158.781494 2870.0 168.101898 77457.0 175.927582 3138.0 187.006592 3072.0 214.062317 10770.0 227.070312 4546.0 233.086456 3632.0 234.57962 3015.0 240.612869 3495.0 242.093674 54182.0 243.099915 6264.0 254.608627 10924.0 256.102448 12114.0 263.614441 60650.0 284.128021 3724.0 285.13446 26578.0 285.639038 3531.0 318.127411 2860.0 325.640106 71329.0 326.139587 5744.0 347.160828 20441.0 388.16449 5483.0 389.101624 3136.0 401.677338 12557.0 408.679871 3701.0 409.187683 1944878.0 409.689331 344517.0 467.146484 2870.0 468.15329 10981.0 473.195831 29126.0 474.200134 6073.0 483.17926 117178.0 484.176483 19069.0 526.221802 24658.0 527.09668 2892.0 640.289001 12321.0 650.274292 67493.0 651.280151 5457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114506 PEPMASS=417.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(2,5-dimethoxyphenyl)pr op-2-en-1-one CollisionEnergy:102040" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)C=Cc2cc(OC)c3c(c2OC)OCO3)c1 INCHI=InChI=1S/C20H20O7/c1-22-13-6-8-16(23-2)14(10-13)15(21)7-5-12-9-17(24-3)19-20(18(12)25-4)27-11-26-19/h5-10H,11H2,1-4H3/b7-5+ INCHIAUX=TWCIUIDYHNZCAW-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114506 SCANS=12072 62.385689 3496.0 72.719719 3165.0 104.268349 3824.0 107.269073 3993.0 119.0849 6853.0 130.053207 2955.0 131.660126 2789.0 135.044205 39775.0 145.525391 3335.0 147.168945 3033.0 149.023483 397012.0 150.02652 15836.0 151.549271 3419.0 158.897797 3318.0 175.039322 6701.0 192.980606 5967.0 202.282959 3220.0 205.987091 3353.0 208.523209 3904.0 210.991425 5262.0 220.004547 4547.0 223.998123 3836.0 238.015182 3445.0 266.536163 3725.0 267.016968 7416.0 267.065674 3700.0 272.538055 17739.0 281.542297 38972.0 289.054443 6222.0 295.060944 4234.0 295.5401 6127.0 297.074371 25847.0 310.047302 11329.0 315.086487 20833.0 324.533752 5254.0 325.070374 817127.0 326.073639 72193.0 337.005463 3493.0 338.52829 30310.0 339.084412 6481.0 341.03186 15862.0 346.545807 4558.0 347.536011 39178.0 348.036041 5991.0 355.007141 51931.0 355.052277 4907.0 355.088074 5957.0 356.085632 4231.0 357.026428 3876.0 357.096466 12400.0 359.044678 12972.0 361.046875 57292.0 361.551941 4676.0 364.049835 4123.0 368.55835 442457.0 369.062531 57152.0 370.047638 14677.0 371.046692 12752.0 373.02301 46455.0 376.07019 4098439.0 376.571686 696889.0 377.563568 148761.0 378.065918 36297.0 381.026428 12367.0 385.075256 922317.0 385.576752 153503.0 387.036652 58427.0 388.042267 5302.0 389.070801 25575.0 394.079102 26049.0 396.583405 367831.0 397.026062 13245.0 397.083588 76919.0 398.027893 4658.0 399.037994 19971.0 401.056458 13040.0 403.03299 37918.0 404.038086 4697.0 405.049408 25391.0 405.5896 24137.0 406.097351 26129.0 412.010895 6698.0 413.054047 29453.0 415.031097 45437.0 416.038208 11051.0 417.043518 99805.0 417.28302 64526.0 418.052032 13285.0 419.064331 18809.0 421.043732 13344.0 431.064789 31491.0 433.046021 13384.0 435.059875 24084.0 440.067139 4349.0 445.077881 4907.0 573.069702 5397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114507 PEPMASS=504.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-ethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C29H27N3O4/c1-2-36-23-13-11-22(12-14-23)30-27(33)19-32-26-10-6-5-9-24(26)25(17-28(32)34)29(35)31-16-15-20-7-3-4-8-21(20)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=DVMYVXIULKQQBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114507 SCANS=12073 50.259048 2952.0 63.646679 2924.0 104.276657 3463.0 130.045288 3467.0 143.50769 2925.0 188.531647 3240.0 238.887192 2822.0 276.472321 3700.0 373.117035 4968.0 443.496399 3492.0 486.17923 14575.0 504.188934 3763884.0 507.140137 3188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114508 PEPMASS=482.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-ethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C29H27N3O4/c1-2-36-23-13-11-22(12-14-23)30-27(33)19-32-26-10-6-5-9-24(26)25(17-28(32)34)29(35)31-16-15-20-7-3-4-8-21(20)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=DVMYVXIULKQQBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114508 SCANS=12074 52.404228 2672.0 52.7617 2541.0 54.631531 2759.0 66.213997 3160.0 68.012947 2496.0 87.294907 2827.0 89.34861 2409.0 130.064911 12125.0 132.080948 35459.0 132.686676 2528.0 137.083649 5222.0 138.991806 3014.0 146.096359 15982.0 157.955627 3941.0 158.059906 46192.0 160.075775 11616.0 186.055161 49816.0 209.887726 3482.0 242.71283 2666.0 273.136841 2717.0 289.133179 3252.0 305.12793 63088.0 317.084778 4842.0 317.127869 194219.0 345.122925 883893.0 346.127899 5336.0 358.152527 3966.0 407.948151 2762.0 477.506989 2905.0 482.113556 11368.0 482.20636 12677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114509 PEPMASS=480.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-ethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C29H27N3O4/c1-2-36-23-13-11-22(12-14-23)30-27(33)19-32-26-10-6-5-9-24(26)25(17-28(32)34)29(35)31-16-15-20-7-3-4-8-21(20)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=DVMYVXIULKQQBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114509 SCANS=12075 53.675819 2536.0 55.50771 2910.0 73.191513 2411.0 84.204437 2499.0 87.743622 2448.0 104.286583 2893.0 107.037827 12097.0 128.050659 38839.0 130.066162 21224.0 134.024933 52691.0 136.208557 3918.0 140.050751 2966.0 142.066254 38271.0 144.045258 13364.0 157.053513 5050.0 157.96875 3419.0 158.024948 4359.0 158.061218 40293.0 168.045074 10303.0 172.040146 5766.0 176.034012 3232.0 184.040298 38419.0 185.052994 2550.0 186.056229 251341.0 209.188492 5242.0 271.123016 4118.0 275.119751 18313.0 303.1138 63148.0 303.235748 4124.0 311.109589 2847.0 315.114441 5710.0 317.129303 127287.0 319.108521 33652.0 343.109131 71641.0 388.945831 3069.0 451.153687 19022.0 467.907501 2995.0 480.193054 1032507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114510 PEPMASS=526.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-ethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C29H27N3O4/c1-2-36-23-13-11-22(12-14-23)30-27(33)19-32-26-10-6-5-9-24(26)25(17-28(32)34)29(35)31-16-15-20-7-3-4-8-21(20)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=DVMYVXIULKQQBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114510 SCANS=12076 54.695358 2217.0 57.658119 2312.0 66.737007 3123.0 79.976212 2211.0 99.166924 2531.0 118.641251 3022.0 128.050949 3477.0 130.066574 3224.0 134.024139 5930.0 142.066345 5941.0 158.06131 11553.0 184.040161 4597.0 186.056351 37874.0 209.256058 11327.0 267.469452 3059.0 303.112488 9909.0 303.233063 3454.0 317.129303 14002.0 319.109375 4403.0 343.109253 5916.0 480.192841 232389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114511 PEPMASS=637.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1L1X1Z CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O INCHI=InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1 INCHIAUX=PGBHMTALBVVCIT-HDNPHQKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114511 SCANS=12077 55.054699 13187.0 57.070412 358701.0 57.07349 11939.0 65.03904 5892.0 70.871552 3660.0 71.905357 3503.0 73.952606 4455.0 82.397438 3631.0 83.049438 278793.0 91.054482 47477.0 92.376167 3971.0 93.536667 4043.0 98.983597 4548.0 105.069504 7871.0 106.625793 3632.0 115.053871 4280.0 117.069794 5703.0 118.330452 4298.0 119.085327 8411.0 125.095741 6133.0 133.10083 21906.0 134.902939 3298.0 141.069672 48405.0 147.116852 314330.0 151.015747 27731.0 159.080521 32081.0 161.132233 29621.0 163.015671 32766.0 169.074799 20165.0 175.015579 36795.0 181.025848 5489.0 189.163559 6673.0 193.761154 3812.0 206.572433 3590.0 221.035126 7019.0 227.046844 44431.0 239.046707 143113.0 254.982697 6807.0 260.993042 21077.0 283.109314 20425.0 295.108337 25514.0 313.117279 5099.0 337.023346 908584.0 355.03299 5299.0 393.085846 289327.0 413.053284 45341.0 462.331726 6290.0 463.328705 8826.0 469.117126 134748.0 520.921021 4149.0 525.179993 338023.0 581.242554 1662774.0 619.407715 7899.0 622.274719 24093.0 637.305115 3060076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114512 PEPMASS=659.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1L1X1Z CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O INCHI=InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1 INCHIAUX=PGBHMTALBVVCIT-HDNPHQKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114512 SCANS=12078 70.840263 2682.0 73.944366 3244.0 92.365753 3367.0 102.359497 3125.0 122.072922 3079.0 160.872757 3088.0 180.427277 3222.0 234.447754 3503.0 289.92337 4610.0 357.247589 4290.0 644.260742 7589.0 654.896912 3487.0 659.286987 2311918.0 660.28717 4651.0 677.294678 5068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114513 PEPMASS=295.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Arbutin, 98+% CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8?,9-,10-,11?,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-SEIUWDOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114513 SCANS=12079 61.011131 20670.0 64.074509 2850.0 64.078087 2715.0 66.722717 2569.0 79.0215 18870.0 80.162369 2373.0 87.878777 2529.0 92.347977 3436.0 136.172028 2930.0 163.739578 2715.0 170.446106 2647.0 174.98436 11832.0 212.933853 2811.0 216.977615 124271.0 234.988159 748771.0 252.042816 2960.0 276.946655 4575.0 276.980591 14555.0 294.954498 184823.0 294.991821 437011.0 295.078583 1593585.0 306.070374 2946.0 313.090057 3684.0 338.198334 2789.0 413.786346 2853.0 470.687317 3169.0 495.037445 2485.0 553.319763 3063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114514 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Arbutin, 98+% CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8?,9-,10-,11?,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-SEIUWDOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114514 SCANS=12080 71.013451 41426.0 72.442673 2086.0 73.028992 10596.0 82.394119 2936.0 85.029167 21164.0 89.024559 2931.0 92.401443 2480.0 95.013786 13688.0 99.008522 9075.0 101.02433 28928.0 104.283524 2583.0 108.01384 5165.0 108.021698 124058.0 108.029968 4430.0 109.029556 26654.0 112.98558 277493.0 113.024483 29724.0 121.028847 2115.0 123.008598 9112.0 129.019379 2509.0 143.034698 11875.0 151.040115 24909.0 159.030121 9124.0 161.045486 184715.0 163.039963 5318.0 180.912674 4517.0 180.9729 34263.0 210.825485 4100.0 248.901077 10972.0 248.959839 16380.0 271.082306 259700.0 288.882446 4752.0 303.423981 2660.0 316.877716 12968.0 317.090332 7528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114515 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Arbutin, 98+% CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8?,9-,10-,11?,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-SEIUWDOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114515 SCANS=12081 50.465462 2175.0 59.01339 2194.0 68.997688 2675.0 69.03434 2897.0 71.009293 3196.0 71.013496 63659.0 73.029167 21706.0 73.951302 2084.0 83.013313 3436.0 85.029297 38887.0 95.013863 23264.0 97.514801 2410.0 99.008423 5442.0 101.02446 39994.0 104.281723 2702.0 108.021683 362275.0 109.029411 34931.0 113.024307 46885.0 121.029251 4989.0 123.009033 15715.0 123.044807 3371.0 127.83905 2110.0 133.029984 3431.0 143.034592 2744.0 144.278976 2271.0 146.859009 2658.0 151.039993 42738.0 159.0298 13933.0 161.045456 83073.0 162.362274 2284.0 163.039764 15132.0 271.081726 13988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114516 PEPMASS=407.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Catalpol CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O INCHI=InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 INCHIAUX=LHDWRKICQLTVDL-PZYDOOQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114516 SCANS=12082 59.013489 3176.0 71.013603 15338.0 73.976257 2874.0 74.806633 2331.0 76.121033 2848.0 85.028969 20977.0 89.024246 5808.0 92.405884 3309.0 93.034492 2997.0 97.029556 40841.0 101.024742 3346.0 109.029671 3792.0 113.024513 11194.0 115.039841 3135.0 121.029907 3751.0 122.011261 2680.0 123.045357 9495.0 125.024261 25387.0 125.061653 2785.0 127.03997 42107.0 135.045563 10570.0 137.024216 33884.0 151.040039 35856.0 161.046265 5389.0 163.039612 27202.0 169.015335 2533.0 169.050568 110388.0 169.066483 3650.0 172.516922 2849.0 177.056671 3441.0 179.056671 3602.0 181.050842 61642.0 193.051804 3319.0 199.061234 320915.0 210.055481 3941.0 220.703659 2926.0 223.06015 5223.0 241.071487 2820.0 245.536255 2498.0 274.892639 4823.0 292.903198 3434.0 310.916199 6213.0 361.114288 171449.0 406.902679 13121.0 407.118927 86162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114517 PEPMASS=385.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Catalpol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O INCHI=InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 INCHIAUX=LHDWRKICQLTVDL-PZYDOOQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114517 SCANS=12083 50.535099 2439.0 54.473358 2471.0 66.756638 3114.0 79.13652 3011.0 92.394089 3469.0 113.020157 2818.0 113.608238 2591.0 118.481209 2763.0 178.470535 2774.0 182.797806 3049.0 185.041 3983.0 203.052658 19278.0 212.498505 3281.0 371.244873 3327.0 385.110016 4377228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114518 PEPMASS=397.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Catalpol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O INCHI=InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 INCHIAUX=LHDWRKICQLTVDL-PZYDOOQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114518 SCANS=12084 56.937031 2244.0 66.76561 2251.0 71.745659 2306.0 78.607887 2492.0 86.798012 2545.0 104.320129 2565.0 138.096466 2556.0 161.537369 2430.0 171.02092 2704.0 209.116882 8974.0 397.09024 84682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114519 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Abietic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1 INCHI=InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16?,17?,19-,20?/m1/s1 INCHIAUX=RSWGJHLUYNHPMX-SAOIUIGASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114519 SCANS=12085 57.070339 5030.0 57.802219 2935.0 59.485168 2723.0 67.054703 14218.0 69.070351 16221.0 70.200302 2756.0 74.819023 2459.0 75.301537 2305.0 76.270172 2719.0 79.054443 19598.0 81.070091 64500.0 81.649681 2326.0 83.085899 3715.0 83.123909 2200.0 91.054138 3600.0 93.070061 73516.0 95.085747 29160.0 97.10096 2680.0 105.070007 11841.0 105.978302 2382.0 107.085564 68635.0 107.800827 2590.0 109.101196 164434.0 109.426071 2286.0 111.116791 5294.0 116.052803 4617.0 119.085869 5045.0 121.090874 4367.0 121.10112 121154.0 123.116791 658446.0 125.096138 2777.0 125.13237 3442.0 131.086044 3581.0 133.101364 38338.0 135.116806 216703.0 137.132416 77445.0 139.111694 59829.0 145.101349 10930.0 147.116653 36200.0 149.132477 244236.0 151.11171 4953.0 157.955093 2879.0 159.116913 11731.0 161.132477 17597.0 163.147568 12574.0 167.106674 61747.0 173.132553 19140.0 175.147934 12239.0 179.106308 39091.0 180.833267 2374.0 187.148148 11831.0 193.123001 30986.0 195.138107 4083.0 201.144165 4163.0 201.163757 49432.0 205.122467 5974.0 211.148026 2885.0 215.178879 12114.0 219.138077 16091.0 227.17868 3971.0 233.153412 3859.0 247.168442 14262.0 250.573303 3891.0 257.226074 286074.0 267.210388 19302.0 285.221069 83220.0 303.063477 5857.0 303.147583 10627.0 303.23114 539433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114520 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=patulin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C=C2C(=CCOC2O)O1 INCHI=InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 INCHIAUX=ZRWPUFFVAOMMNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114520 SCANS=12086 51.02354 4170.0 51.94051 13585.0 53.002838 2432.0 53.039082 191708.0 55.018379 15734.0 55.05481 4278.0 56.965302 2670.0 57.033932 39996.0 60.546379 2319.0 65.038879 23881.0 67.018303 11048.0 67.054611 14034.0 67.935333 4536.0 71.013283 5684.0 71.049507 705953.0 72.9375 3921.0 81.03376 665467.0 83.012947 56175.0 83.049301 14606.0 83.930161 3769.0 85.028557 15014.0 85.945763 2962.0 92.384888 2561.0 93.033447 4225.0 99.003212 3300.0 99.044067 494078.0 101.023537 3420.0 102.948112 5109.0 106.297798 2174.0 109.028397 386450.0 111.007782 24416.0 113.963737 5804.0 114.351997 2379.0 117.935364 4112.0 118.942909 15826.0 119.950691 12474.0 127.038933 163778.0 131.95047 9741.0 137.023163 43052.0 140.951187 4644.0 146.974121 3450.0 149.961182 15864.0 154.906479 4293.0 155.033768 219546.0 155.154602 4276.0 167.971985 4094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114521 PEPMASS=137.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=patulin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C=C2C(=CCOC2O)O1 INCHI=InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 INCHIAUX=ZRWPUFFVAOMMNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114521 SCANS=12087 51.023602 2217.0 51.494701 1707.0 51.75322 1963.0 53.039059 50555.0 53.97541 2093.0 55.018391 4269.0 56.965221 2257.0 61.51506 2837.0 65.0392 2187.0 66.323036 1839.0 66.746567 2072.0 81.033707 54535.0 89.291893 1999.0 109.028381 16893.0 114.217072 1993.0 116.100906 2025.0 136.214523 1895.0 137.024124 22658.0 137.107437 3748.0 140.328964 1836.0 152.614105 2080.0 157.986526 2422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114522 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=patulin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C=C2C(=CCOC2O)O1 INCHI=InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 INCHIAUX=ZRWPUFFVAOMMNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114522 SCANS=12088 58.991119 8255.0 59.7864 1988.0 62.5345 1871.0 63.963009 2288.0 64.998398 16775.0 68.995079 15296.0 69.034149 2376.0 73.965683 2405.0 79.018929 2439.0 81.034348 44560.0 83.013702 4752.0 108.988617 81175.0 108.99688 2888.0 109.029457 53837.0 112.985497 34850.0 125.024597 3677.0 145.54892 2061.0 152.978516 17547.0 153.019394 17730.0 192.734985 2096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114523 PEPMASS=1227.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitonin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,56+/m0/s1 INCHIAUX=UVYVLBIGDKGWPX-OEAVOSDUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114523 SCANS=12089 85.029503 392824.0 87.008682 176878.0 89.024483 223523.0 95.008148 11379.0 95.013977 183326.0 97.029694 124798.0 99.00882 115822.0 101.02459 693475.0 104.281036 11857.0 109.029503 8695.0 111.008881 10585.0 112.016533 10876.0 113.024643 1061739.0 115.039993 35396.0 118.648399 7573.0 119.034927 52610.0 125.024406 206948.0 129.019135 8902.0 131.034744 60804.0 137.024612 15401.0 143.035217 221911.0 149.046066 9885.0 161.045807 474873.0 179.05629 47681.0 192.850159 8282.0 217.861374 8402.0 221.066895 57299.0 245.067093 33013.0 292.58548 9802.0 303.40567 26879.0 323.098694 16911.0 395.60733 9185.0 510.665222 9417.0 517.316772 11267.0 543.337463 12300.0 609.365051 714749.0 617.194763 16992.0 705.393677 40337.0 717.388916 41807.0 735.398987 10129.0 771.423096 82815.0 818.093445 11567.0 903.461792 908808.0 915.470032 11801.0 933.459656 30181.0 1047.494507 69752.0 1065.512817 147630.0 1077.511719 16514.0 1095.524292 1300417.0 1216.390991 10683.0 1227.566406 19922540.0 1238.880249 16255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114524 PEPMASS=1273.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitonin CollisionEnergy:102040 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,56+/m0/s1 INCHIAUX=UVYVLBIGDKGWPX-OEAVOSDUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114524 SCANS=12090 89.0242 78807.0 95.013733 70914.0 97.029572 40204.0 99.008873 36754.0 101.024467 222490.0 113.024513 399954.0 113.033157 15541.0 119.034767 12246.0 125.024307 61834.0 131.035294 14857.0 137.024109 9017.0 143.034866 107911.0 158.995026 7222.0 161.0457 178526.0 221.067535 18748.0 245.067093 11525.0 423.696381 7561.0 609.365295 352439.0 705.396606 11202.0 771.420227 39439.0 898.819763 9726.0 903.458374 155911.0 1065.514771 18278.0 1095.521729 233928.0 1227.56604 8194433.0 1273.547852 17899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114525 PEPMASS=1251.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Digitonin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,56+/m0/s1 INCHIAUX=UVYVLBIGDKGWPX-OEAVOSDUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114525 SCANS=12091 92.375198 9925.0 104.28791 11077.0 114.535202 11371.0 136.20578 11562.0 167.030197 15343.0 185.040771 14982.0 203.052048 101956.0 214.661118 10557.0 317.083557 14845.0 347.09436 225906.0 431.112732 12190.0 437.127472 41352.0 449.320007 12917.0 479.136719 199639.0 487.703888 10813.0 491.138641 172357.0 497.14325 21640.0 509.149811 126427.0 611.173767 15484.0 633.360229 999685.0 635.273193 14662.0 635.771301 13254.0 636.258179 17296.0 636.767334 17199.0 641.189453 550950.0 671.201294 47362.0 701.214172 18942.0 761.225891 125061.0 795.41626 438131.0 803.240662 239961.0 821.246765 44657.0 927.455688 3199645.0 928.450439 20265.0 957.452087 74960.0 1089.507202 715984.0 1119.520752 712480.0 1119.797852 24149.0 1233.543823 16359.0 1251.562256 50665668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114526 PEPMASS=301.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gamma-Linolenic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC=CCC=CCC=CCCCCC(=O)O INCHI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- INCHIAUX=VZCCETWTMQHEPK-QNEBEIHSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114526 SCANS=12092 52.05933 4852.0 55.054871 20742.0 57.07058 11632.0 65.372543 5173.0 67.054703 24021.0 69.070541 53613.0 73.962334 6598.0 75.187103 5239.0 77.68428 5713.0 79.054482 5813.0 81.070488 84003.0 82.413353 6482.0 83.086014 30287.0 93.07016 28933.0 94.280022 5401.0 95.085907 102559.0 97.101753 24991.0 105.069923 74450.0 107.086098 51603.0 109.065392 8516.0 109.101547 156397.0 111.044289 10971.0 111.117203 23628.0 119.085777 84840.0 121.101517 56632.0 123.116943 483090.0 125.059341 10417.0 127.075699 13648.0 131.085876 45685.0 133.101074 77762.0 135.08139 8496.0 135.116714 35254.0 143.085297 9296.0 145.100922 113326.0 147.080017 5766.0 147.117111 46023.0 147.127899 5891.0 149.095673 9832.0 149.132156 19626.0 151.075272 8235.0 157.101044 50393.0 158.106552 6048.0 159.080475 27327.0 159.116684 194672.0 159.472443 5434.0 160.119507 8615.0 161.096039 153091.0 161.132294 81037.0 162.135925 7540.0 163.074982 8750.0 163.148087 12244.0 164.082642 13627.0 165.087112 7882.0 171.080856 7651.0 171.116379 40242.0 172.119095 5775.0 173.096451 47124.0 173.132935 44172.0 175.111633 29287.0 175.148346 98458.0 176.154617 12569.0 177.091064 147688.0 177.162384 36373.0 178.165604 6029.0 179.106583 114823.0 185.096039 44451.0 185.132034 48542.0 186.135666 10552.0 187.11142 97599.0 187.148376 55154.0 191.106461 98395.0 191.173584 5726.0 193.122421 11726.0 199.111465 25642.0 199.14798 48099.0 201.127625 25594.0 201.163773 239640.0 202.170486 36612.0 203.106277 21952.0 203.177322 8933.0 205.122131 316340.0 205.14418 11084.0 207.137665 9130.0 209.132935 11630.0 213.128311 45316.0 213.163666 29819.0 215.177063 10692.0 217.122742 61386.0 219.137711 34291.0 227.142365 46738.0 229.121536 6229.0 230.12616 19652.0 231.137543 43143.0 232.14212 9305.0 241.158066 57951.0 241.194229 35008.0 244.142029 8519.0 245.152786 91179.0 255.175888 23510.0 255.21022 190151.0 256.213348 49536.0 258.156433 13597.0 265.195984 22314.0 283.169281 5893.0 283.204926 259665.0 286.188599 57048.0 301.215424 1541739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114527 PEPMASS=347.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{4-[(1E)-2-cyano-2-(ethoxycarbonyl)vinyl]phenyl}(2Z)-2-cyanoprop-2-eno ate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C#N)=Cc1ccc(C=C(C#N)C(=O)OCC)cc1 INCHI=InChI=1S/C18H16N2O4/c1-3-23-17(21)15(11-19)9-13-5-7-14(8-6-13)10-16(12-20)18(22)24-4-2/h5-10H,3-4H2,1-2H3/b15-9-,16-10+ INCHIAUX=TUUWXQUTXGOUAI-CKOAPEAFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114527 SCANS=12093 66.749809 3075.0 67.85038 2440.0 73.960907 2845.0 80.948387 4069.0 95.964638 2552.0 101.064651 2462.0 104.293167 2264.0 104.300308 2470.0 107.278877 2207.0 116.374222 2377.0 157.990982 2649.0 184.744781 2216.0 223.245743 2629.0 278.892365 2957.0 347.099365 779169.0 347.218414 406434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114528 PEPMASS=433.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yl 3,4-dimethoxybenzoa te CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)cc1 INCHI=InChI=1S/C25H20O7/c1-28-17-7-4-15(5-8-17)12-23-24(26)19-10-9-18(14-21(19)32-23)31-25(27)16-6-11-20(29-2)22(13-16)30-3/h4-14H,1-3H3/b23-12- INCHIAUX=CUTHBVZLMDAFNG-FMCGGJTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114528 SCANS=12094 53.039059 2886.0 53.27037 2738.0 56.010441 3241.0 60.345692 2737.0 67.665497 3065.0 68.997704 3612.0 79.018356 3244.0 79.054657 14789.0 81.070061 5045.0 92.365852 4157.0 94.04187 6174.0 103.366158 3361.0 109.028023 4149.0 109.064796 5036.0 115.021049 3111.0 122.036537 15925.0 126.031113 6125.0 130.048553 2760.0 141.054703 3254.0 155.070435 28131.0 165.054688 3344976.0 165.605026 4059.0 339.639404 2978.0 433.127472 1274618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114529 PEPMASS=183.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-Dihydroxymandelic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) INCHIAUX=RGHMISIYKIHAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114529 SCANS=12095 51.087238 4181.0 57.555889 4238.0 62.241051 4661.0 82.392021 4232.0 137.024536 2483780.0 139.040131 31142.0 143.966873 4636.0 165.020172 28471.0 183.030151 593703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114530 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-Dihydroxymandelic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) INCHIAUX=RGHMISIYKIHAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114530 SCANS=12096 53.897591 2663.0 54.812401 2272.0 56.523739 2763.0 65.039284 49766.0 70.242088 2424.0 80.319397 2757.0 80.846008 2527.0 83.049652 11201.0 84.960327 22971.0 93.034012 172637.0 105.034149 9121.0 108.097878 2340.0 111.044403 789090.0 121.028709 54218.0 122.425323 2669.0 139.039032 716107.0 143.967773 4834.0 149.023346 315032.0 167.033859 584477.0 167.079025 112668.0 167.154526 45322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114531 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl vanillate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 INCHIAUX=BVWTXUYLKBHMOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114531 SCANS=12097 50.456421 5723.0 51.82988 4893.0 52.625519 4615.0 53.039249 11984.0 56.94289 12723.0 67.772568 6517.0 72.937737 205393.0 79.054817 307388.0 88.93264 12790.0 89.940376 9627.0 90.948273 56098.0 92.35759 7960.0 93.033524 5451.0 95.049477 11598.0 97.969254 8835.0 99.948273 12699.0 102.947906 7688.0 107.049454 1072716.0 107.950943 6501.0 109.029083 6731.0 112.955902 9448.0 113.963867 315210.0 122.007103 6518.0 123.043953 6018.0 124.052017 952744.0 125.059769 62968.0 130.966507 24606.0 131.974304 112396.0 136.173767 4945.0 136.184814 6196.0 139.075104 89889.0 141.95842 182066.0 148.976944 35981.0 151.038879 1549669.0 155.974243 26152.0 159.969009 175219.0 183.065048 586346.0 183.157043 8069.0 216.951462 5346.0 330.627655 5555.0 353.10498 6111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114532 PEPMASS=290.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn(C3CC(O)C(CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114532 SCANS=12098 50.102581 3977.0 59.817829 4176.0 62.528679 3846.0 64.939453 4373.0 71.086967 4482.0 73.944817 5090.0 76.040817 3987.0 89.426941 4288.0 97.564827 5066.0 117.055489 6109.0 118.643967 4692.0 157.95488 4861.0 174.038864 3221549.0 269.116425 5075.0 290.085907 1141704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114533 PEPMASS=268.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn(C3CC(O)C(CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114533 SCANS=12099 50.93103 2802.0 73.028877 5520.0 73.943428 2951.0 74.587624 2784.0 99.04438 14513.0 117.054993 55855.0 135.030319 4456.0 148.582596 3236.0 152.056961 1400141.0 153.039932 3579.0 244.936737 3060.0 268.104584 5744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114534 PEPMASS=89.0244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glyceraldehyde CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=CC(O)CO INCHI=InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 INCHIAUX=MNQZXJOMYWMBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114534 SCANS=12100 60.99279 19605.0 62.14143 4094.0 62.489491 4426.0 71.013603 29657.0 72.566818 4068.0 82.398247 3815.0 87.008827 6064.0 88.987991 8771.0 89.024399 703817.0 104.287537 4978.0 157.968628 4679.0 161.337677 4894.0 188.788513 4442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114535 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-fluorophenyl)methyl 3,5-dimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)OCc2ccc(F)cc2)c1 INCHI=InChI=1S/C16H15FO4/c1-19-14-7-12(8-15(9-14)20-2)16(18)21-10-11-3-5-13(17)6-4-11/h3-9H,10H2,1-2H3 INCHIAUX=PRJZKOMCGQHMEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114535 SCANS=12101 55.164162 2775.0 64.552338 3002.0 65.78653 2633.0 76.637291 3066.0 82.407288 2160.0 83.029617 6252.0 83.275337 2825.0 91.05426 2875.0 109.044968 2693784.0 118.65831 2444.0 134.096405 5037.0 137.776077 2629.0 144.736115 2555.0 146.521378 2853.0 151.075699 42292.0 154.959381 3069.0 165.054779 17131.0 166.059555 3042.0 167.068481 2926.0 195.06546 65536.0 201.573242 2645.0 238.553284 3116.0 247.012451 2473.0 247.061447 3835.0 247.558014 24520.0 248.060822 4382.0 249.185471 39430.0 256.563934 17893.0 259.0672 12657.0 259.561584 3061.0 291.102386 55202.0 291.157715 4534.0 291.194397 80267.0 291.229004 3902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114536 PEPMASS=418.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-methylphenyl)-3-(4-prop-2-enyloxyphenyl)prop-2-en- 1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C26H21NO3/c1-3-16-29-21-14-10-19(11-15-21)17-22(25(28)20-12-8-18(2)9-13-20)26-27-23-6-4-5-7-24(23)30-26/h3-15,17H,1,16H2,2H3/b22-17+ INCHIAUX=UVASKESEGAJDKK-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114536 SCANS=12102 54.417679 2858.0 62.311958 2575.0 77.717247 3062.0 83.547607 2662.0 101.031174 2875.0 104.270988 3128.0 157.942673 3042.0 211.851349 3031.0 257.796906 2903.0 356.296143 3075.0 377.101868 48159.0 418.140747 2717749.0 436.151459 5467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114537 PEPMASS=396.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-methylphenyl)-3-(4-prop-2-enyloxyphenyl)prop-2-en- 1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C26H21NO3/c1-3-16-29-21-14-10-19(11-15-21)17-22(25(28)20-12-8-18(2)9-13-20)26-27-23-6-4-5-7-24(23)30-26/h3-15,17H,1,16H2,2H3/b22-17+ INCHIAUX=UVASKESEGAJDKK-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114537 SCANS=12103 55.75161 2904.0 60.526211 2616.0 91.05452 3350.0 91.527527 2666.0 92.361687 2282.0 105.069656 13620.0 117.069893 3103.0 118.62957 2814.0 119.04908 102831.0 129.068741 2999.0 139.134262 2521.0 145.06424 3253.0 146.059982 3640.0 159.031082 3623.0 160.03952 4803.0 167.08522 4922.0 181.101883 6299.0 194.108185 5466.0 195.079956 28211.0 195.113815 2493.0 195.428024 2547.0 196.088074 41438.0 197.095779 12869.0 204.092651 10679.0 207.116669 4317.0 208.088058 4856.0 209.133148 13092.0 210.091171 3112.0 219.11644 9404.0 234.090683 4967.0 235.061813 18543.0 236.067932 20151.0 237.127121 319760.0 248.106796 12423.0 254.082062 3828.0 261.077881 11752.0 262.053467 6223.0 262.085846 34341.0 263.057434 10004.0 264.064514 14251.0 268.127258 3887.0 276.10144 33888.0 277.348053 2999.0 282.075104 9773.0 304.096436 32276.0 312.541565 3021.0 322.108673 4582.0 326.116333 11207.0 327.125397 12969.0 337.110657 4039.0 354.111633 13255.0 355.117401 58521.0 368.169739 2906.0 396.158691 1445430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114538 PEPMASS=407.209 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(1E)-4-(2,6-dimethylphenoxy)-2-azabut-1-enyl]-2-{8-[(1E)-4-(2,6-dimethylphe noxy)-2-azabut-1-enyl]-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)}- 3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1OCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCOc5c(C)cccc5C)c4c3O)c(O)c12 INCHI=InChI=1S/C50H56N2O8/c1-25(2)37-33-21-31(9)39(45(55)41(33)35(43(53)47(37)57)23-51-17-19-59-49-27(5)13-11-14-28(49)6)40-32(10)22-34-38(26(3)4)48(58)44(54)36(42(34)46(40)56)24-52-18-20-60-50-29(7)15-12-16-30(50)8/h11-16,21-26,53-58H,17-20H2,1-10H3/b51-23+,52-24+ INCHIAUX=OSKINZBGTYCDRU-JADLMOLYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114538 SCANS=12104 76.542213 2677.0 90.976677 3426.0 108.890808 2871.0 121.064659 5834.0 121.101257 3759.0 122.072708 11561.0 122.24218 2627.0 149.095627 29335.0 157.970657 2749.0 166.122452 107130.0 214.063461 3226.0 219.089951 3045.0 227.070755 3441.0 227.573792 4467.0 234.078369 4925.0 241.589935 3104.0 242.093689 49698.0 242.593018 18611.0 243.098541 4686.0 247.601776 11394.0 250.104919 3333.0 251.314972 2756.0 255.11142 4716.0 255.617813 35536.0 263.613434 30694.0 264.116394 3221.0 269.139923 13923.0 272.127258 3494.0 277.138977 21244.0 285.135559 4085.0 286.141357 4254.0 302.640045 3383.0 312.666718 3018.0 316.635315 16125.0 317.136566 4309.0 324.650726 107238.0 325.152252 19262.0 330.159515 4010.0 338.174744 27141.0 338.672699 5866.0 346.172729 11431.0 346.674164 3647.0 399.698395 3732.0 406.701599 6847.0 407.208588 1892431.0 407.710114 456859.0 454.140015 3239.0 467.147644 16703.0 468.155975 5110.0 470.172272 3404.0 482.173645 4459.0 483.179291 113267.0 484.18222 16444.0 494.202179 3369.0 500.207245 13688.0 510.228271 17485.0 526.223633 5912.0 528.236755 5825.0 648.295288 72663.0 649.298157 13534.0 784.996033 3472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114539 PEPMASS=172.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Cyanocoumarin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2ccccc2oc1=O INCHI=InChI=1S/C10H5NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H INCHIAUX=QKJALQPLNMEDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114539 SCANS=12105 52.74511 2339.0 52.77462 2559.0 53.038921 2939.0 60.168659 2558.0 60.290371 2553.0 71.929657 23045.0 72.044884 4760.0 72.937271 4960.0 73.765266 2845.0 89.07106 11068.0 89.939987 140880.0 90.074493 3819.0 99.47686 2269.0 104.302299 2853.0 105.165627 2450.0 107.950363 116542.0 112.956047 3564.0 116.049492 51555.0 123.507889 2922.0 125.960953 105622.0 128.049377 258877.0 129.044708 4873.0 130.933197 4375.0 130.966339 313998.0 132.512466 19833.0 136.233017 2767.0 141.517593 11168.0 143.036484 3337.0 144.041504 42695.0 146.059967 59577.0 148.976913 693752.0 157.994553 3021.0 160.525604 10379.0 169.073578 3106.0 171.993881 87382.0 172.039185 2452202.0 172.152237 18970.0 172.16864 5655.0 190.049164 30566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114540 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homovanillic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114540 SCANS=12106 68.995628 29203.0 86.986412 44313.0 88.260887 5688.0 92.99398 33499.0 107.050003 6096.0 112.985741 162837.0 121.029716 62977.0 122.03746 144434.0 122.04657 7151.0 123.009003 8933.0 123.045509 35140.0 124.016907 30669.0 136.016739 53780.0 136.053207 27567.0 136.199966 5701.0 136.983749 148040.0 137.025009 51007.0 137.060867 640365.0 138.019745 9567.0 154.027405 63770.0 168.043213 11714.0 176.451996 5457.0 180.973587 39144.0 181.025955 32094.0 181.050522 179776.0 181.06778 9096.0 210.798035 10128.0 216.716476 5654.0 228.147125 5687.0 303.435883 7437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114541 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homovanillic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114541 SCANS=12107 54.129059 2128.0 64.592346 2148.0 66.615852 2182.0 68.995506 119272.0 74.689667 2035.0 74.901497 2203.0 84.91497 2508.0 84.990578 13593.0 86.986343 188090.0 92.920021 2928.0 92.993759 29854.0 96.924431 2392.0 104.276672 2825.0 107.050262 5307.0 112.985733 584726.0 116.593941 2079.0 121.029549 34024.0 122.037422 68308.0 123.008759 5240.0 123.045197 14088.0 124.016441 18250.0 133.982193 2315.0 136.016754 28921.0 136.053467 13008.0 136.983643 128083.0 136.995529 4763.0 137.024399 40798.0 137.060837 324062.0 138.032135 3139.0 138.913086 2121.0 151.040253 2804.0 152.917938 2320.0 153.019791 5106.0 154.027313 37257.0 161.407944 2357.0 166.026794 2364.0 168.043732 11190.0 180.912216 4161.0 180.973175 39037.0 181.050354 93778.0 181.897339 2823.0 208.882858 9615.0 303.841064 3114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114542 PEPMASS=267.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=stearic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) INCHIAUX=QIQXTHQIDYTFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114542 SCANS=12108 53.002739 10800.0 53.03907 5167.0 55.054779 105751.0 57.070431 1711433.0 67.05468 442591.0 67.060677 6234.0 69.070312 413924.0 71.049568 12258.0 71.085983 1628335.0 79.054619 17728.0 81.070213 881030.0 82.934288 4788.0 83.085854 549167.0 85.065102 48406.0 85.101463 1003030.0 93.069992 5880.0 95.085709 1382527.0 97.101334 610682.0 99.080643 31880.0 99.11689 56656.0 100.897148 5216.0 109.101257 648951.0 111.11689 235861.0 113.132599 8966.0 123.116852 329800.0 125.132538 33622.0 131.14389 5266.0 137.132553 109194.0 151.148056 36007.0 165.16394 9081.0 172.857559 4873.0 179.17955 9591.0 185.362488 5031.0 186.005157 38691.0 193.197113 5311.0 207.210831 6075.0 208.674484 13509.0 249.258347 27370.0 267.268341 120770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114543 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DHZBEENLJMYSHQ-UHFFFAOYSA-N CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12C(=O)OC(=O)C1(C)C1CCC2O1 INCHI=InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3 INCHIAUX=DHZBEENLJMYSHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114543 SCANS=12109 55.05479 3932.0 55.934879 2700.0 57.033859 5345.0 61.011139 11008.0 65.038971 3324.0 67.054642 20566.0 69.033897 22415.0 71.0495 5930.0 71.929764 3738.0 72.937401 4630.0 76.376068 2808.0 79.021202 6022.0 79.05423 18896.0 81.070053 109290.0 83.049316 39184.0 85.028633 13455.0 89.940063 10976.0 90.947746 16684.0 91.054207 18383.0 91.948349 3159.0 93.070068 15482.0 95.049294 30892.0 95.085571 1269448.0 97.064728 4495.0 97.101257 14641.0 99.08036 14304.0 101.059479 3673.0 105.069839 51728.0 105.255966 2570.0 107.085426 865491.0 107.950203 4626.0 109.064659 67728.0 111.044083 5809.0 113.059563 5056.0 118.925491 3442.0 119.926399 2992.0 123.043694 17553.0 123.080322 1042866.0 125.059624 27303.0 125.095963 88351.0 125.96096 5857.0 127.07518 3784.0 133.064423 32486.0 134.956131 11016.0 135.080276 6021.0 136.936142 2803.0 137.059601 19556.0 137.936096 4073.0 141.054779 12529.0 141.090942 132769.0 150.951157 15788.0 151.075256 499968.0 152.542938 4941.0 152.966415 5936.0 153.042511 6493.0 154.037369 25769.0 157.010834 5410.0 160.492523 2984.0 161.547638 3954.0 162.047897 11696.0 163.04303 16799.0 165.544846 8758.0 168.960815 3530.0 169.085709 236143.0 170.59053 2727.0 173.557999 3394.0 174.550095 6273.0 178.94574 18282.0 179.070007 111801.0 189.228241 2653.0 196.956314 22104.0 197.080551 382730.0 215.090485 6320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114544 PEPMASS=135.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CARVEOL CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CC=C(C)C(O)C1 INCHI=InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 INCHIAUX=BAVONGHXFVOKBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114544 SCANS=12110 53.039188 3259.0 53.400051 1810.0 55.054852 11021.0 56.96529 4289.0 65.039207 2328.0 67.054581 5109.0 68.237549 2029.0 69.070473 5174.0 79.021637 3466.0 79.05455 32562.0 79.404083 2281.0 81.070091 2979.0 86.334587 2311.0 91.054222 35669.0 93.069946 201664.0 97.83239 2000.0 98.823059 2077.0 99.925743 2078.0 105.069847 18240.0 106.040611 2468.0 107.08548 621688.0 109.064346 3209.0 119.085083 2446.0 124.05217 2524.0 135.08017 12038.0 135.116699 123216.0 143.023315 2352.0 150.55249 1975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114545 PEPMASS=313.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2Z)-2-(4-chlorophenyl)-3-(6-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))prop-2-enen itrile CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1C=C(C#N)c1ccc(Cl)cc1)OCO2 INCHI=InChI=1S/C17H12ClNO3/c1-20-15-8-17-16(21-10-22-17)7-12(15)6-13(9-19)11-2-4-14(18)5-3-11/h2-8H,10H2,1H3/b13-6+ INCHIAUX=OCXFBOPXNCBVFS-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114545 SCANS=12111 66.768982 3249.0 84.959747 12002.0 88.665833 2813.0 91.05471 25034.0 105.421608 2756.0 106.457352 2618.0 121.028381 22205.0 133.028152 16136.0 137.022903 4973.0 149.023376 24798.0 150.03125 136668.0 158.030411 2679.0 163.038849 38952.0 174.90094 2949.0 192.910156 12091.0 239.993088 4139.0 240.020935 130206.0 248.900055 30798.0 254.036774 2963.0 261.076416 3296.0 263.057465 43650.0 266.909912 20992.0 268.015747 669091.0 271.917389 6676.0 298.026398 185620.0 305.892548 2917.0 309.040497 5940.0 312.040283 14081.0 312.363678 20966.0 313.049683 2720113.0 313.233368 42489.0 313.365265 45062.0 314.485535 3243.0 327.779205 2908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114546 PEPMASS=248.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl (2E)-3-(3,5-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(C#N)=Cc1cc(OC)cc(OC)c1 INCHI=InChI=1S/C13H13NO4/c1-16-11-5-9(6-12(7-11)17-2)4-10(8-14)13(15)18-3/h4-7H,1-3H3/b10-4+ INCHIAUX=ZKHOXTODPQHRSK-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114546 SCANS=12112 82.398132 3094.0 89.347878 2219.0 98.27681 2281.0 102.654099 2734.0 145.05275 2695.0 160.075897 11914.0 161.059616 14508.0 173.046875 38578.0 181.085617 3485.0 187.058578 5668.0 188.070221 70263.0 189.055466 18890.0 189.072983 4897.0 190.082077 3884.0 201.04216 26746.0 205.067551 3035.0 216.065231 997528.0 224.92569 3258.0 227.905106 2396.0 234.075806 156358.0 248.090805 633384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114547 PEPMASS=247.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl (2E)-3-(3,5-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(C#N)=Cc1cc(OC)cc(OC)c1 INCHI=InChI=1S/C13H13NO4/c1-16-11-5-9(6-12(7-11)17-2)4-10(8-14)13(15)18-3/h4-7H,1-3H3/b10-4+ INCHIAUX=ZKHOXTODPQHRSK-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114547 SCANS=12113 50.01952 2055.0 82.217949 2085.0 94.331123 2074.0 97.990532 2400.0 104.295242 2290.0 132.056885 2439.0 137.059128 4262.0 151.075607 3133.0 157.052124 4672.0 158.059845 11204.0 159.067886 4288.0 160.052444 3886.0 160.075043 12594.0 161.059708 12124.0 163.617386 2238.0 172.039001 5372.0 174.055374 5359.0 181.085312 2457.0 186.054749 94421.0 187.062805 14435.0 188.046982 15531.0 188.070435 59798.0 189.054337 17677.0 189.078171 75494.0 190.063477 2691.0 202.049057 4336.0 204.064682 9425.0 214.049683 4905.0 215.057083 5474.0 216.065384 37067.0 216.086823 3794.0 217.072891 9625.0 218.080902 2942.0 219.064926 54631.0 232.060379 17683.0 233.067368 4001.0 246.075897 23965.0 247.083328 540793.0 247.107315 37235.0 252.983795 2561.0 261.025421 2249.0 335.339844 2468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114548 PEPMASS=485.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0< 8,13>]tetracos-10-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C5OCC4(CCC5(C)C)CCC23C)C1(C)C INCHI=InChI=1S/C32H52O3/c1-20(33)35-24-12-13-29(6)22(28(24,4)5)11-14-31(8)23(29)10-9-21-25-26-27(2,3)15-17-32(25,19-34-26)18-16-30(21,31)7/h21-26H,9-19H2,1-8H3 INCHIAUX=XFGCWXJSPYRAAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114548 SCANS=12114 66.744499 3018.0 67.054863 2992.0 81.070427 11019.0 83.085953 4237.0 92.380814 2653.0 93.069817 3088.0 94.694252 2494.0 95.085716 41939.0 97.101784 3066.0 105.070068 2959.0 107.085762 14723.0 109.101768 17977.0 119.085716 12849.0 121.101219 17580.0 123.116928 11698.0 133.101334 5682.0 135.116837 17310.0 141.386887 2738.0 147.117157 5710.0 149.133179 12987.0 151.148621 3121.0 159.116882 3858.0 161.132248 13847.0 163.14801 20963.0 173.133789 3593.0 175.148529 13976.0 177.164261 12520.0 187.148117 11430.0 189.164001 16314.0 190.294205 2880.0 191.179413 140974.0 201.163879 10979.0 203.179016 27363.0 205.19548 16316.0 215.17981 5938.0 217.195099 67998.0 219.211456 3247.0 221.190475 3236.0 233.190002 3828.0 235.205276 29336.0 245.224625 3548.0 395.366425 13765.0 407.367584 32057.0 425.377655 66064.0 467.384918 19807.0 485.312195 19522.0 485.39624 34901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114549 PEPMASS=467.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0< 8,13>]tetracos-10-yl acetate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C5OCC4(CCC5(C)C)CCC23C)C1(C)C INCHI=InChI=1S/C32H52O3/c1-20(33)35-24-12-13-29(6)22(28(24,4)5)11-14-31(8)23(29)10-9-21-25-26-27(2,3)15-17-32(25,19-34-26)18-16-30(21,31)7/h21-26H,9-19H2,1-8H3 INCHIAUX=XFGCWXJSPYRAAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114549 SCANS=12115 55.054741 4624.0 55.40062 2960.0 57.070438 3233.0 60.613892 2664.0 67.054527 5852.0 69.070267 21955.0 81.070183 52900.0 82.401604 2643.0 83.085953 12186.0 91.054321 3841.0 93.070107 17680.0 95.085648 87254.0 96.272789 2991.0 97.101082 14706.0 104.288643 3500.0 105.07 33822.0 107.08548 63436.0 109.10128 79208.0 111.116821 11911.0 119.085602 42427.0 121.101196 65300.0 123.116783 44854.0 131.085434 4452.0 133.101303 34755.0 135.116669 58901.0 137.132278 31245.0 145.100967 23232.0 147.116623 50789.0 147.793579 2844.0 149.132401 67216.0 151.148392 4029.0 159.116608 33219.0 161.132416 62711.0 163.14798 77480.0 173.133011 18498.0 175.147949 67913.0 177.163574 82186.0 185.133224 3395.0 187.14798 183320.0 189.163742 89378.0 191.179169 111419.0 201.16362 66062.0 203.179321 86939.0 205.195618 11278.0 213.163834 16084.0 215.179306 71416.0 217.195053 144594.0 219.210724 5112.0 227.179718 12074.0 229.195145 22675.0 231.210358 22992.0 233.226044 12857.0 243.21048 19489.0 245.226273 22642.0 255.209579 6254.0 257.226349 44667.0 259.243317 6994.0 269.226105 13176.0 271.242767 6790.0 272.498749 3351.0 283.242188 18142.0 285.256256 3205.0 297.257111 6521.0 337.289062 5387.0 351.306854 3977.0 407.366669 488817.0 467.089264 36784.0 467.387695 456785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114550 PEPMASS=349.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bexarotene CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114550 SCANS=12116 52.029881 2494.0 55.05476 9951.0 56.42337 2247.0 67.667397 2410.0 69.070343 82944.0 73.68322 2354.0 90.764252 2393.0 103.054283 2693.0 105.069687 4428.0 111.116966 53437.0 129.070007 13047.0 135.04454 9389.0 136.192841 2577.0 137.264252 2620.0 140.869873 2479.0 143.085876 10395.0 145.101685 5222.0 147.044006 67309.0 149.059326 4534.0 153.170227 2560.0 157.100967 20493.0 159.259903 2800.0 171.117172 16199.0 182.698196 3059.0 192.093948 3223.0 193.101624 3572.0 207.117355 5200.0 212.155807 4105.0 227.179413 102159.0 235.149521 3864.0 239.104065 4076.0 251.106628 72826.0 251.135147 4179.0 265.12207 66818.0 279.137878 183669.0 293.153564 59941.0 321.220642 4325.0 331.204681 17937.0 334.188019 9205.0 335.154968 3803.0 349.216675 1667750.0 367.227203 5000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114551 PEPMASS=347.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bexarotene CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114551 SCANS=12117 55.164169 2345.0 65.706749 2343.0 66.74865 2785.0 128.485214 2535.0 136.224854 2826.0 213.010025 2698.0 257.154236 11680.0 301.197571 4099.0 303.2117 321796.0 305.191101 62298.0 317.194275 2981.0 319.20752 10250.0 335.201233 17194.0 347.201691 1697384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114552 PEPMASS=331.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bexarotene CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114552 SCANS=12118 52.070572 2529.0 55.05463 3603.0 55.153721 2365.0 69.070343 49235.0 73.945 3796.0 92.365257 2605.0 98.984177 5644.0 104.273956 2893.0 111.116676 10314.0 136.191254 3409.0 157.953644 2752.0 163.874451 2828.0 196.769165 2489.0 219.117508 3533.0 229.74173 2472.0 233.094604 2936.0 233.131699 11002.0 241.910614 2665.0 247.110641 4404.0 261.126343 19355.0 273.163696 3431.0 288.186584 3523.0 320.176788 54621.0 331.205688 1754906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114553 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=palmitoleic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC=CCCCCCCCC(=O)O INCHI=InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- INCHIAUX=SECPZKHBENQXJG-FPLPWBNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114553 SCANS=12119 54.426868 3942.0 55.054749 26212.0 57.070499 147676.0 57.857811 3398.0 58.940651 3015.0 67.054802 26878.0 69.070396 91390.0 71.049843 14596.0 71.086014 117750.0 74.875153 3389.0 75.02681 12449.0 79.05455 4155.0 80.688339 3255.0 81.070297 68980.0 83.049721 5653.0 83.085983 113191.0 83.737297 3096.0 85.065308 8333.0 85.101517 84577.0 93.070038 25172.0 95.085823 80529.0 97.0653 30033.0 97.094551 4145.0 97.101387 93397.0 97.882103 3777.0 99.080704 5785.0 99.117447 6382.0 101.059776 6835.0 105.967171 3435.0 107.085823 38588.0 108.916634 3499.0 109.101189 59249.0 111.080566 42059.0 111.117073 33834.0 113.096863 4945.0 113.132271 3968.0 115.075897 20640.0 116.0177 3383.0 121.101242 55769.0 123.116943 49075.0 125.09642 48792.0 125.132927 6058.0 129.091232 20316.0 135.11705 85696.0 137.132736 29631.0 139.112 54983.0 143.107422 22289.0 149.132812 85937.0 151.148758 6235.0 153.127548 56097.0 155.801346 4197.0 157.123169 15861.0 157.976181 4494.0 163.148193 64614.0 164.985275 5977.0 166.985947 5817.0 167.143646 33397.0 171.138153 13793.0 177.16449 22383.0 181.159164 32361.0 185.153366 11439.0 188.000946 41203.0 189.00322 5853.0 190.00116 97074.0 195.174942 5997.0 195.210632 7917.0 199.169174 4517.0 212.40007 4334.0 219.211182 204300.0 231.028549 5460.0 237.22197 134919.0 239.238098 8481.0 255.232269 36120.0 255.25795 4178.0 385.475342 4021.0 435.054932 4023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114554 PEPMASS=189.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycyl-L-leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)CN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114554 SCANS=12120 52.001789 2537.0 68.825371 2348.0 75.248001 2269.0 84.959549 2896.0 86.096687 1084177.0 92.949532 3301.0 132.101974 975542.0 136.185638 4032.0 143.117996 663106.0 144.947067 3177.0 157.946533 2448.0 166.007538 5023.0 171.112778 23252.0 175.480621 2213.0 178.802185 2530.0 189.123398 80134.0 195.149704 3023.0 201.474747 2948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114555 PEPMASS=187.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glycyl-L-leucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)CN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114555 SCANS=12121 60.784721 1857.0 63.988071 1859.0 73.040497 65642.0 85.164726 2086.0 92.366127 2096.0 118.64006 1919.0 130.087479 241634.0 143.119125 159326.0 143.132065 4414.0 186.929199 3052.0 187.109222 331299.0 192.247498 2185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114556 PEPMASS=89.0244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Lactic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(=O)O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=JVTAAEKCZFNVCJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114556 SCANS=12122 52.189869 3070.0 60.5429 3325.0 60.992729 16721.0 61.04163 3431.0 67.985207 3095.0 69.935829 3623.0 71.013649 21860.0 75.725517 3727.0 82.4049 3902.0 87.00872 17694.0 87.182289 3876.0 88.988007 8223.0 89.024353 565862.0 105.448547 4028.0 136.219925 3892.0 149.472946 4152.0 164.366882 3790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114557 PEPMASS=532.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(4-amino-6-morpholin-4-yl(1,3,5-triazin-2-yl))methoxy]-1,3-dimethyl-7-[(4-m ethylphenyl)methyl]-1,3,7-trihydropurine-2,6-dione CollisionEnergy:102040" [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Cn2c(OCc3nc(N4CCOCC4)[nH]c(=N)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C23H27N9O4/c1-14-4-6-15(7-5-14)12-32-17-18(29(2)23(34)30(3)19(17)33)27-22(32)36-13-16-25-20(24)28-21(26-16)31-8-10-35-11-9-31/h4-7H,8-13H2,1-3H3,(H2,24,25,26,28) INCHIAUX=IFMCHYUDLRXNAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114557 SCANS=12123 82.419502 3253.0 105.069832 10812.0 226.075455 53238.0 233.011093 4655.0 248.057373 5222.0 305.101288 12614.0 306.108368 84602.0 307.116089 78222.0 317.118713 3205.0 332.145874 23940.0 333.680389 3451.0 394.135071 63515.0 427.113617 121765.0 451.219727 95575.0 473.201447 31349.0 532.18457 3251977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114558 PEPMASS=351.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4,4',6'-Tetramethoxychalcone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2c(OC)cc(OC)cc2OC)cc1 INCHI=InChI=1S/C19H20O5/c1-21-14-8-5-13(6-9-14)7-10-16(20)19-17(23-3)11-15(22-2)12-18(19)24-4/h5-12H,1-4H3/b10-7+ INCHIAUX=JQNMAEHFTQBROH-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114558 SCANS=12124 58.97963 2462.0 73.425163 2284.0 74.596291 2436.0 90.976547 4365.0 145.420776 2614.0 152.29454 3005.0 157.943192 3570.0 164.925125 2774.0 195.063278 3788.0 235.094482 2731.0 263.160736 3525.0 274.977692 5207.0 282.905975 3304.0 291.193542 2905.0 328.061615 2977.0 331.09024 3239.0 336.098877 4138.0 340.097443 3677.0 350.988373 83537.0 351.119904 1843948.0 351.215118 59211.0 369.130798 6230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114559 PEPMASS=309.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(tert-butyl)phenyl]-3-hydroxy-7-methylchromen-4-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(=O)c(O)c(-c3ccc(C(C)(C)C)cc3)oc2c1 INCHI=InChI=1S/C20H20O3/c1-12-5-10-15-16(11-12)23-19(18(22)17(15)21)13-6-8-14(9-7-13)20(2,3)4/h5-11,22H,1-4H3 INCHIAUX=MERJIIYFQYECPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114559 SCANS=12125 57.07037 64711.0 59.467819 2617.0 72.825104 2623.0 73.945824 2640.0 76.002762 2705.0 82.391289 3310.0 96.255699 2913.0 96.471542 3425.0 105.127937 2596.0 118.641083 3171.0 127.376137 2415.0 136.198181 2509.0 136.974091 3652.0 154.984299 3528.0 165.365982 2655.0 214.9879 4055.0 248.972916 4033.0 253.085602 353433.0 258.893707 3297.0 294.124542 5039.0 309.148132 2118765.0 309.202118 167803.0 326.389038 2879.0 327.050049 3285.0 497.150696 2834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114560 PEPMASS=365.162 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(1E)-2-(2-hydroxy-5-methylphenyl)-2-azavinyl]-2-{8-[(1E)-2-(2-hydroxy-5-met hylphenyl)-2-azavinyl]-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)}- 3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(O)c(N=Cc2c(O)c(O)c(C(C)C)c3cc(C)c(-c4c(C)cc5c(C(C)C)c(O)c(O)c(C=Nc6cc(C)ccc6O)c5c4O)c(O)c23)c1 INCHI=InChI=1S/C44H44N2O8/c1-19(2)33-25-15-23(7)35(41(51)37(25)27(39(49)43(33)53)17-45-29-13-21(5)9-11-31(29)47)36-24(8)16-26-34(20(3)4)44(54)40(50)28(38(26)42(36)52)18-46-30-14-22(6)10-12-32(30)48/h9-20,47-54H,1-8H3/b45-17+,46-18+ INCHIAUX=UUTSSGVKGXVTLV-YDTATPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114560 SCANS=12126 66.751068 2520.0 79.054199 3026.0 94.065071 10699.0 107.04892 58825.0 122.05983 43326.0 123.067642 162219.0 124.075706 94416.0 134.059723 20278.0 214.062408 4572.0 227.071198 2911.0 231.098221 3319.0 242.093887 14384.0 243.100632 91928.0 244.105316 5270.0 268.250244 2628.0 280.62558 5771.0 294.621796 10031.0 296.114929 23604.0 296.618378 4661.0 303.626953 101017.0 304.128326 10134.0 335.132141 3769.0 343.632935 2960.0 357.649689 6301.0 364.655731 46055.0 365.16153 2086424.0 365.662933 366922.0 441.172302 3760.0 457.198944 5694.0 465.165039 3682.0 469.162079 11928.0 470.167877 3685.0 473.192108 5229.0 483.178345 67706.0 484.181976 4172.0 485.194916 27712.0 606.245361 37212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114561 PEPMASS=1083.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=plicamycin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 INCHI=InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20?,21?,22?,23?,24?,27+,28?,30?,31?,32?,33?,34?,35?,36?,37?,41+,42?,43?,44?,45?,49+,50+,51?,52?/m1/s1 INCHIAUX=CFCUWKMKBJTWLW-OQCYXQHVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114561 SCANS=12127 84.700439 4912.0 84.910103 4660.0 89.594101 4668.0 104.287392 6157.0 133.595047 5424.0 197.839874 5590.0 241.052124 6606.0 253.051178 6751.0 269.045685 831796.0 270.053162 92067.0 271.061401 42586.0 295.061707 5799.0 324.06665 19318.0 325.073822 11604.0 341.066498 83248.0 341.107544 5532.0 505.015259 5879.0 530.180969 104588.0 531.185364 47463.0 532.648926 5793.0 585.197998 11391.0 601.307129 6576.0 672.454468 6032.0 675.270081 26470.0 678.258301 10284.0 935.393616 1067830.0 1007.410767 30901.0 1039.44104 160645.0 1083.466064 2061921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114562 PEPMASS=358.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=e-64 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C1OC1C(=O)O)C(O)=NCCCCNC(=N)N INCHI=InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1 INCHIAUX=LTLYEAJONXGNFG-DCAQKATOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114562 SCANS=12128 50.904861 3214.0 51.143169 2695.0 69.070129 11892.0 71.012871 2538.0 72.081169 149082.0 75.852913 2585.0 86.096642 27236.0 89.02372 4914.0 92.368347 2607.0 97.076027 29333.0 104.275101 3926.0 110.532112 2741.0 113.594002 2764.0 114.102654 204656.0 115.086639 10564.0 131.128616 3006.0 132.028976 32183.0 141.113678 2968.0 142.097 3579.0 144.02919 15692.0 172.097122 17210.0 200.091644 154965.0 215.123566 2736.0 244.212784 11753.0 298.175934 5718.0 299.160309 31908.0 303.981903 2518.0 316.185455 12759.0 330.211243 17605.0 341.182587 24951.0 358.208038 1477901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114563 PEPMASS=392.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=e-64 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C1OC1C(=O)O)C(O)=NCCCCNC(=N)N INCHI=InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1 INCHIAUX=LTLYEAJONXGNFG-DCAQKATOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114563 SCANS=12129 55.165329 2008.0 57.81715 2306.0 71.62075 2249.0 73.959457 3363.0 80.582481 2141.0 82.404251 3148.0 87.008598 15149.0 92.383667 2247.0 92.974854 2735.0 103.911903 2436.0 112.087753 2491.0 155.082565 5174.0 174.013519 2691.0 184.836105 2721.0 185.165909 10068.0 200.777786 2284.0 208.309372 5875.0 226.155945 5647.0 226.193161 19953.0 227.187775 2906.0 251.153061 3516.0 266.530121 2791.0 268.17865 17446.0 268.21524 14070.0 294.19339 13143.0 312.204041 78391.0 320.171936 12680.0 328.205231 2957.0 338.184326 18137.0 356.153412 2939.0 356.194 137569.0 392.170959 244112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114564 PEPMASS=356.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=e-64 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C1OC1C(=O)O)C(O)=NCCCCNC(=N)N INCHI=InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1 INCHIAUX=LTLYEAJONXGNFG-DCAQKATOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114564 SCANS=12130 53.59145 2079.0 54.59626 2220.0 75.882843 2320.0 82.399307 2776.0 87.008636 48736.0 104.285797 3334.0 114.092484 3666.0 122.799728 2500.0 132.642899 2389.0 185.16597 34226.0 214.19281 3929.0 226.19194 17201.0 227.187729 33876.0 251.188065 2799.0 266.198425 3564.0 266.970306 2522.0 268.18219 6720.0 268.21402 18471.0 284.20871 12563.0 294.193787 13328.0 310.914734 2606.0 312.204346 31181.0 327.75589 2412.0 338.185577 8453.0 350.535461 2889.0 356.194122 79387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114565 PEPMASS=419.209 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-indan-5-yloxy-2-azabut-1-enyl)-2-[8-((1E)-4-indan-5-yloxy-2-azabut-1 -enyl)-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-(meth ylethyl)naphthalene-1,6,7-triol CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCOc3ccc4c(c3)CCC4)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCOc3ccc4c(c3)CCC4)c2c1O INCHI=InChI=1S/C52H56N2O8/c1-27(2)41-37-21-29(5)43(49(57)45(37)39(47(55)51(41)59)25-53-17-19-61-35-15-13-31-9-7-11-33(31)23-35)44-30(6)22-38-42(28(3)4)52(60)48(56)40(46(38)50(44)58)26-54-18-20-62-36-16-14-32-10-8-12-34(32)24-36/h13-16,21-28,55-60H,7-12,17-20H2,1-6H3/b53-25+,54-26+ INCHIAUX=JZFHGYARASWZCK-YXXBUMMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114565 SCANS=12131 71.08596 7332.0 74.535278 2904.0 82.385658 4557.0 85.101311 7064.0 87.415672 3505.0 91.67643 2732.0 95.697548 3179.0 105.06971 16135.0 129.987808 6156.0 133.064819 47525.0 133.101746 6865.0 134.072708 31584.0 135.080994 21697.0 136.182526 2744.0 149.02298 7368.0 156.054596 29843.0 159.080093 4299.0 161.095871 98050.0 178.122574 163560.0 179.126175 14356.0 184.996719 3083.0 185.367844 3515.0 214.062271 5454.0 227.072266 10495.0 228.096802 4537.0 234.584091 2901.0 240.61171 4744.0 242.093735 64341.0 242.593597 5674.0 243.101349 13453.0 247.599991 3754.0 254.609009 4723.0 255.617096 17089.0 256.102112 6283.0 263.615356 37052.0 264.114288 3407.0 277.139374 5115.0 278.148987 3443.0 285.135437 6288.0 285.592987 3333.0 322.636322 4518.0 330.651428 95354.0 331.152618 20148.0 344.174438 15180.0 352.172424 16714.0 373.216431 115852.0 411.698059 4673.0 418.200867 6440.0 418.703094 18422.0 419.209045 3065592.0 419.710236 774735.0 443.148346 13321.0 465.167572 3670.0 468.156738 14158.0 473.195435 36922.0 482.173584 5808.0 483.17923 233296.0 484.183197 39088.0 485.195465 13429.0 498.199768 3455.0 500.20871 12575.0 510.228333 12638.0 526.222168 16869.0 618.247986 20235.0 650.310181 13770.0 660.293945 115613.0 661.297913 25741.0 661.411011 3443.0 756.777405 3660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114566 PEPMASS=352.24 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[((2E)-3-phenylprop-2-enoyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(1-methylv inyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl (2E)-3-phenylprop -2-enoate CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)C=Cc3ccccc3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)C=Cc6ccccc6)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C48H62O4/c1-33(2)36-24-29-48(32-51-41(49)22-18-34-14-10-8-11-15-34)31-30-46(6)37(43(36)48)20-21-39-45(5)27-26-40(44(3,4)38(45)25-28-47(39,46)7)52-42(50)23-19-35-16-12-9-13-17-35/h8-19,22-23,36-40,43H,1,20-21,24-32H2,2-7H3/b22-18+,23-19+ INCHIAUX=OADZSFPWAGMTDV-DPIBHUQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114566 SCANS=12132 51.62529 3186.0 55.054821 12319.0 57.07045 26350.0 59.031651 69381.0 60.54166 3284.0 61.010769 41663.0 62.989861 3634.0 67.054764 14421.0 67.45916 2584.0 69.070389 28244.0 70.073761 3893.0 70.830757 2734.0 71.085831 28085.0 73.047096 83726.0 75.026398 129298.0 75.030937 5278.0 77.005989 4086.0 77.042007 75453.0 79.02137 13137.0 79.054619 5406.0 80.924538 3075.0 81.070152 5446.0 81.115608 3470.0 82.402359 2996.0 83.085823 33138.0 84.088951 3582.0 85.101578 11938.0 87.026466 21350.0 87.062813 13808.0 91.057533 113224.0 92.38298 3791.0 93.036682 147634.0 95.015953 3598.0 97.101097 45261.0 99.116798 3578.0 100.057808 21647.0 105.069969 70293.0 106.07267 34424.0 111.116623 20967.0 114.073067 23759.0 116.052589 40108.0 117.073067 3042.0 118.66404 2808.0 119.088539 24889.0 121.064049 4179.0 125.132019 5004.0 128.089035 6273.0 133.064606 124830.0 133.075684 4257.0 133.103958 13277.0 134.069839 89656.0 135.080429 664615.0 136.083755 500975.0 142.10466 3758.0 145.104324 30497.0 147.120529 12514.0 151.075241 58322.0 152.078796 47449.0 156.120346 4888.0 161.135757 14160.0 162.099777 6105.0 165.036652 145162.0 166.040085 108894.0 167.052414 47205.0 168.056015 34535.0 168.120438 3932.0 170.135941 3829.0 175.151749 6484.0 179.052444 46181.0 180.055511 46526.0 183.046875 6522.0 184.050903 5539.0 188.062561 3129.0 189.166504 11966.0 197.135864 5015.0 199.151779 12542.0 200.154587 18526.0 203.18309 6160.0 217.197968 5537.0 231.214188 3700.0 245.23111 4168.0 248.26622 3182.0 258.195129 3040.0 259.245026 4657.0 286.223053 4987.0 311.313446 13196.0 327.30722 5187.0 329.322968 506443.0 334.227386 486837.0 335.294098 4305.0 352.238007 1269952.0 352.338623 614057.0 390.958008 3085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114567 PEPMASS=434.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(14S,16S,1R,2R,13R)-3-[(3,4-dimethoxyphenyl)carbonyl]-17,19-dioxa-4-azapentacy clo[14.2.1.0<2,14>.0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C2C3C4COC(O4)C(=O)C3C3C=Cc4ccccc4N32)cc1OC INCHI=InChI=1S/C25H23NO6/c1-29-17-10-8-14(11-18(17)30-2)23(27)22-21-19-12-31-25(32-19)24(28)20(21)16-9-7-13-5-3-4-6-15(13)26(16)22/h3-11,16,19-22,25H,12H2,1-2H3/t16-,19?,20-,21-,22?,25?/m1/s1 INCHIAUX=NOZZTXUAPWQXFG-WGLXBPHCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114567 SCANS=12133 72.845627 2627.0 81.524963 2663.0 95.424873 2416.0 95.986107 2760.0 105.668961 2652.0 118.674637 3160.0 165.05423 3054.0 196.075272 40955.0 200.069489 3594.0 203.577225 2601.0 224.070206 1060884.0 226.085037 5123.0 254.080688 1378495.0 433.833984 3265.0 434.158752 313014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114568 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="18-hydroxy-1,2,5,8,15,19,19-heptamethylpentacyclo[12.8.0.0<2,11>.0<5,10>.0<15, 20>]docos-11-ene-8-carboxylic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33) INCHIAUX=JZFSMVXQUWRSIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114568 SCANS=12134 54.567459 3138.0 55.05479 4531.0 57.07024 3759.0 67.05471 13152.0 69.07029 17722.0 72.554527 2841.0 73.962128 3157.0 81.070183 81219.0 83.085854 12984.0 84.191673 2863.0 92.385918 3297.0 92.391983 2821.0 93.069923 21073.0 95.085678 200490.0 97.101517 11579.0 100.387993 2888.0 104.300583 2904.0 105.069969 16357.0 107.085457 51827.0 109.101303 85152.0 112.224579 2791.0 119.085442 33421.0 121.101212 84946.0 123.11692 49736.0 125.132347 4494.0 133.101166 50357.0 134.106201 3047.0 135.116837 49468.0 136.224426 3475.0 137.132431 78572.0 141.091263 6648.0 145.100723 4199.0 147.116699 48589.0 149.132736 52425.0 151.148743 5870.0 159.116745 3603.0 161.132431 32510.0 163.148026 25777.0 172.971329 2587.0 173.132034 4368.0 175.147934 23345.0 177.163696 107140.0 179.107864 3067.0 179.179871 5197.0 185.424805 2999.0 187.148651 11517.0 189.163742 189455.0 191.179291 251869.0 193.121902 3158.0 201.164047 11945.0 203.179489 154808.0 205.195084 47107.0 207.138351 5174.0 215.179733 21388.0 217.194092 31880.0 221.153366 12215.0 231.210815 13365.0 233.153656 11390.0 235.169235 137070.0 236.856613 2691.0 243.211533 6505.0 245.153564 3253.0 245.226395 13354.0 247.169449 6268.0 249.184647 16946.0 255.211044 2920.0 259.170135 3613.0 261.184479 45272.0 271.241302 6139.0 273.184479 14282.0 275.201447 17860.0 287.202087 23363.0 289.215302 66571.0 299.269226 2781.0 301.215759 53770.0 315.23111 39686.0 329.24881 3878.0 341.246704 4305.0 343.263306 3918.0 355.263458 14302.0 369.278656 6801.0 393.351837 13175.0 439.356781 1143621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114569 PEPMASS=349.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc(Cl)cc1Cl)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C16H10Cl2N2O3/c17-8-5-6-12(10(18)7-8)20-16(23)13-14(21)9-3-1-2-4-11(9)19-15(13)22/h1-7H,(H,20,23)(H2,19,21,22) INCHIAUX=RVAWTAKMMXMGGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114569 SCANS=12135 62.921471 2312.0 77.155434 2654.0 92.049294 2971.0 104.317009 2951.0 120.044456 87085.0 137.489746 2662.0 161.987213 140008.0 188.034012 138020.0 188.053299 3031.0 206.044724 1852693.0 214.856598 2873.0 229.062637 4646.0 236.669006 2445.0 331.003326 34210.0 349.013519 331211.0 349.181702 4309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114570 PEPMASS=347.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc(Cl)cc1Cl)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C16H10Cl2N2O3/c17-8-5-6-12(10(18)7-8)20-16(23)13-14(21)9-3-1-2-4-11(9)19-15(13)22/h1-7H,(H,20,23)(H2,19,21,22) INCHIAUX=RVAWTAKMMXMGGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114570 SCANS=12136 69.201859 2187.0 82.424522 2761.0 92.40593 3083.0 102.956619 2299.0 109.906532 2608.0 136.256516 2524.0 142.029526 89139.0 158.023087 3594.0 159.973221 2451.0 160.039581 3764.0 186.01944 539229.0 204.030685 3546.0 215.809937 3458.0 280.984863 2684.0 306.981781 2717.0 311.024109 12155.0 326.974945 2295.0 347.000092 613219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114571 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)azaperhydroine-2,6-dione, iodide CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(N1C(=O)CCCC1=O)CCC2 INCHI=InChI=1S/C15H25N2O2/c1-17-10-3-2-7-13(17)12(6-5-11-17)16-14(18)8-4-9-15(16)19/h12-13H,2-11H2,1H3/q+1 INCHIAUX=JBUTUZWQGOBNHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114571 SCANS=12137 53.33252 2068.0 56.480202 2439.0 58.39986 2180.0 61.01099 3778.0 62.01247 2145.0 62.018871 20010.0 64.553017 2319.0 65.727524 2041.0 68.096786 2535.0 82.974869 2057.0 83.12854 2101.0 92.370697 2840.0 100.075333 9510.0 129.023499 2293.0 132.867142 2167.0 152.143158 10875.0 153.555878 2355.0 204.964752 4152.0 223.9431 21908.0 237.959366 5233.0 265.190765 1622611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114572 PEPMASS=177.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillylacetone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(C)=O)ccc1O INCHI=InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 INCHIAUX=OJYLAHXKWMRDGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114572 SCANS=12138 55.93475 3343.0 57.77253 2023.0 61.695099 2155.0 68.489983 2090.0 117.069656 87966.0 125.975327 2070.0 128.950333 20298.0 135.926025 11546.0 135.944778 4887.0 145.064514 525668.0 146.961044 9891.0 149.011688 9511.0 149.059738 3954.0 153.936737 14547.0 154.384277 2164.0 168.340057 2272.0 177.090637 1081497.0 210.117706 7931.0 378.871246 2124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114573 PEPMASS=177.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillylacetone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(C)=O)ccc1O INCHI=InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 INCHIAUX=OJYLAHXKWMRDGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114573 SCANS=12139 54.40292 2393.0 55.934761 3074.0 56.96534 2553.0 61.28817 1949.0 73.950233 2535.0 82.395897 3639.0 92.374092 2910.0 95.594887 2513.0 105.069817 3505.0 115.053947 3246.0 117.069763 120493.0 121.064346 3238.0 128.9505 27870.0 131.001312 3095.0 135.043671 2491.0 135.92659 3636.0 135.945099 15820.0 145.064651 736109.0 146.960922 17583.0 149.011871 22231.0 149.023682 3735.0 149.059586 10257.0 153.936508 12828.0 153.955734 5014.0 157.963898 2383.0 158.960449 5679.0 162.067139 2642.0 167.021469 5813.0 177.054764 103408.0 177.090775 1470917.0 205.613541 2565.0 298.680908 2284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114574 PEPMASS=177.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillylacetone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(C)=O)ccc1O INCHI=InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 INCHIAUX=OJYLAHXKWMRDGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114574 SCANS=12140 55.934921 4461.0 56.96526 15240.0 57.600128 2206.0 79.021469 52375.0 84.959953 5151.0 88.952072 3091.0 88.968933 2995.0 94.254509 2284.0 98.97522 5786.0 104.259872 2728.0 107.049591 4109.0 111.548477 2651.0 115.006653 2888.0 116.986122 2686.0 117.069778 113095.0 122.120323 2523.0 125.960251 2512.0 128.950729 28763.0 134.978638 9517.0 134.996414 2698.0 135.945374 11939.0 136.184433 2346.0 137.059799 59449.0 138.062958 5705.0 145.064743 669425.0 146.961441 14460.0 148.955841 2727.0 149.01149 2842.0 149.024246 2667.0 149.059662 10509.0 152.98912 8713.0 153.955643 9108.0 153.98027 3419.0 164.307739 2671.0 165.039658 3801.0 177.090912 1386966.0 193.020752 19086.0 211.029129 2531.0 251.059128 22546.0 252.062897 2825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114575 PEPMASS=370.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-methylphenyl)-N-[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]carboxami de CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2n[nH]c(=NC(=O)c3ccc(C)cc3)o2)cc(OC)c1OC INCHI=InChI=1S/C19H19N3O5/c1-11-5-7-12(8-6-11)17(23)20-19-22-21-18(27-19)13-9-14(24-2)16(26-4)15(10-13)25-3/h5-10H,1-4H3,(H,20,22,23) INCHIAUX=YWRQUEVUNNQUMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114575 SCANS=12141 65.039139 6069.0 73.949226 3350.0 91.054443 24271.0 92.374397 3158.0 93.05925 2955.0 104.278397 2429.0 109.065247 3652.0 118.065269 3946.0 119.049294 962269.0 128.377167 3075.0 138.792953 2572.0 148.354919 2535.0 190.818237 2822.0 195.065445 58373.0 238.086487 16121.0 248.297546 2752.0 254.082138 3404.0 281.089081 3303.0 284.128082 64385.0 327.133789 823693.0 370.145477 18904.0 370.195679 4453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114576 PEPMASS=563.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dTDP-alpha-D-glucose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)c(=O)nc1O INCHI=InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 INCHIAUX=YSYKRGRSMLTJNL-URARBOGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114576 SCANS=12142 56.0807 3896.0 70.766457 4741.0 78.958817 893901.0 84.774384 4276.0 96.969551 202868.0 100.382187 4978.0 104.278809 5320.0 111.96714 4070.0 112.264977 4310.0 120.969627 24970.0 125.035522 142341.0 138.980286 6460.0 150.980652 4986.0 158.925476 138709.0 176.936111 43132.0 176.996017 122442.0 195.006531 396433.0 210.795853 7052.0 223.001144 8214.0 238.951797 6072.0 241.012009 610397.0 256.96228 175080.0 303.040863 4917.0 320.979095 77827.0 321.049408 1682999.0 381.95105 5104.0 383.005219 137895.0 401.016388 25614.0 425.900421 4403.0 436.510864 4180.0 563.069092 3065405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114577 PEPMASS=149.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(1R)-(-)-Nopol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CC=C(CCO)C1C2 INCHI=InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10?/m0/s1 INCHIAUX=ROKSAUSPJGWCSM-RGURZIINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114577 SCANS=12143 53.039211 3038.0 55.05471 15964.0 57.07029 3353.0 67.054604 35585.0 69.070267 57170.0 79.054497 66148.0 81.070122 168601.0 83.085854 12613.0 91.054237 18171.0 93.069992 342021.0 95.08564 19722.0 105.069778 5112.0 107.085487 235814.0 121.028557 13169.0 121.091278 3667.0 121.101227 114423.0 132.280136 2415.0 147.116501 2651.0 149.023315 50697.0 149.132477 416184.0 169.034409 3079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114578 PEPMASS=167.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(1R)-(-)-Nopol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CC=C(CCO)C1C2 INCHI=InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10?/m0/s1 INCHIAUX=ROKSAUSPJGWCSM-RGURZIINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114578 SCANS=12144 56.965321 16504.0 59.049412 5556.0 60.329071 2507.0 67.054626 78035.0 69.070236 30900.0 71.049599 4338.0 71.086166 3147.0 71.952103 24927.0 79.054527 22277.0 81.070137 124228.0 83.049332 4056.0 83.08577 18597.0 84.959938 5768353.0 85.064949 3918.0 88.952751 6052.0 91.054283 6029.0 93.069992 227519.0 95.049347 3539.0 95.085709 27766.0 97.064903 11353.0 102.948334 14970.0 102.970222 822083.0 104.266487 3691.0 105.070534 3024.0 107.085457 126681.0 109.101128 13436.0 111.080421 57616.0 118.942909 5336.0 120.980782 181726.0 121.091431 3515.0 121.101173 93621.0 123.116707 186742.0 125.964333 35954.0 125.986214 446716.0 132.489197 3892.0 138.991348 12642.0 140.975372 16861.0 142.967255 4909.0 143.966263 29154.0 143.996796 380405.0 149.132477 296800.0 157.010529 5085.0 162.007339 31950.0 163.028168 3292.0 166.954208 9937.0 167.012878 42012.0 167.028061 5549.0 167.106735 3110.0 167.142914 121256.0 215.061783 3317.0 242.431641 3245.0 253.191772 2855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114579 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-3-Hydroxybutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)CC(=O)O INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114579 SCANS=12145 59.01347 761586.0 60.534359 3343.0 92.368317 5125.0 96.370552 3411.0 103.040253 104988.0 137.765015 3114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114580 PEPMASS=429.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=19545-26-7 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1OC(C)=O INCHI=InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 INCHIAUX=QDLHCMPXEPAAMD-QAIWCSMKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114580 SCANS=12146 81.246696 2434.0 82.393829 2854.0 97.064827 2659.0 101.324898 2882.0 117.054527 46020.0 173.059937 4609.0 187.233032 3019.0 195.115387 3498.0 205.049286 10108.0 205.085358 25362.0 208.402176 2663.0 223.110947 4510.0 237.054169 18706.0 239.068863 2857.0 241.086151 3976.0 243.06424 13211.0 249.09082 3456.0 251.070953 4109.0 253.084961 13715.0 255.064804 67412.0 261.038879 5801.0 263.105316 3972.0 265.085205 10055.0 267.068359 2980.0 267.100067 21817.0 269.080658 22146.0 271.065216 3430.0 271.094482 20828.0 277.084351 6194.0 280.073425 25229.0 283.095703 49115.0 285.111572 15887.0 291.099426 3659.0 293.079926 8939.0 294.087067 4643.0 295.096222 122518.0 296.066406 5621.0 297.077484 6970.0 297.111359 8653.0 307.094482 6009.0 309.075867 4213.0 309.111328 31944.0 311.091064 46820.0 313.106506 212248.0 319.09433 11206.0 323.087463 3467.0 325.067383 4075.0 325.10553 3576.0 327.121185 17712.0 329.10202 2964.0 337.107727 43741.0 341.138031 4583.0 351.081024 4669.0 351.122803 4397.0 355.117065 52507.0 369.133636 146578.0 387.146088 56218.0 429.159851 55338.0 439.617188 2909.0 439.747955 2710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114581 PEPMASS=195.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1S,2S,6R,7R,9R)-6-methyl-10,12-dioxatricyclo[7.2.1.0<2,7>]dodec-4-en-8-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C=CCC2C3COC(O3)C(=O)C12 INCHI=InChI=1S/C11H14O3/c1-6-3-2-4-7-8-5-13-11(14-8)10(12)9(6)7/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8-,9-,11-/m1/s1 INCHIAUX=AQERSWBBCICMMF-UEWQFTGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114581 SCANS=12147 51.039211 2420.0 57.549271 2156.0 64.291252 1966.0 66.748192 2683.0 71.952179 5468.0 74.129768 2297.0 77.815453 2334.0 84.959587 3116.0 92.384758 2518.0 95.04921 530760.0 112.967003 3804.0 112.978058 4254.0 121.028023 30640.0 122.894859 2218.0 123.080276 100923.0 130.988815 4398.0 136.22139 2275.0 138.066727 3074.0 139.038635 22798.0 149.05957 186673.0 166.512665 2635.0 167.07016 1196438.0 195.102249 111155.0 208.101273 7168.0 208.124741 7794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114582 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-4'-methoxy-6-methylflavone CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O4/c1-10-3-8-14-13(9-10)15(18)16(19)17(21-14)11-4-6-12(20-2)7-5-11/h3-9,19H,1-2H3 INCHIAUX=XBEINZKGCYZUQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114582 SCANS=12148 51.585041 2600.0 51.935879 2438.0 54.489861 2114.0 57.205601 2332.0 60.234692 2348.0 68.278923 2300.0 73.945717 4055.0 82.389992 3516.0 103.054413 14966.0 110.392792 2336.0 131.049332 99645.0 140.5905 2727.0 147.044159 862801.0 159.04422 1488245.0 245.492554 2935.0 275.263184 3173.0 287.065918 5914.0 305.080231 211244.0 305.168427 39620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114583 PEPMASS=239.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Alizarin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)c2c1ccc(O)c2O INCHI=InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H INCHIAUX=RGCKGOZRHPZPFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114583 SCANS=12149 75.58506 2203.0 89.207359 2256.0 102.957001 27633.0 118.676247 2739.0 211.03978 10923.0 238.028137 5065.0 238.066589 2804.0 238.837784 3549.0 239.035049 1808038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114584 PEPMASS=325.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methyl-4-nitrophenyl)(2-oxochromen-3-yl)carboxamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C17H12N2O5/c1-10-8-12(19(22)23)6-7-14(10)18-16(20)13-9-11-4-2-3-5-15(11)24-17(13)21/h2-9H,1H3,(H,18,20) INCHIAUX=WFISTBAHXWQBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114584 SCANS=12150 57.712009 2454.0 58.005489 2859.0 67.683006 2388.0 74.42083 2265.0 76.404877 2420.0 104.27494 2181.0 109.101662 2789.0 118.63665 3104.0 137.095673 4226.0 145.027771 2741.0 173.023056 41403.0 187.852493 2260.0 188.792847 2737.0 191.033752 1494135.0 193.037277 4629.0 249.372559 2504.0 261.077942 3914.0 261.219727 9279.0 289.214844 13776.0 307.070709 28567.0 307.223785 13203.0 325.080383 127658.0 325.197174 5712.0 325.234924 8769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114585 PEPMASS=399.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-fluorophenyl)methyl 2-bromo-3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OCc2ccc(F)cc2)c(Br)c(OC)c1OC INCHI=InChI=1S/C17H16BrFO5/c1-21-13-8-12(14(18)16(23-3)15(13)22-2)17(20)24-9-10-4-6-11(19)7-5-10/h4-8H,9H2,1-3H3 INCHIAUX=ITKNJQHLKVFVRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114585 SCANS=12151 55.725441 2675.0 63.363869 2088.0 66.743637 3153.0 66.747322 3218.0 72.956871 2665.0 73.954819 2588.0 83.029778 3119.0 92.381699 2691.0 96.184998 2460.0 101.58773 2287.0 109.044991 811892.0 110.048393 3134.0 229.958282 3894.0 247.097382 4759.0 260.571533 3025.0 272.975433 176601.0 284.078613 3650.0 284.580475 5466.0 302.98703 25478.0 320.10611 2607.0 332.100281 3381.0 332.602509 3777.0 341.103546 3633.0 341.606171 10107.0 358.08075 5977.0 398.629364 122564.0 399.019989 13050.0 399.124207 92049.0 406.139221 2767.0 726.316406 2570.0 789.334045 2956.0 789.499146 3260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114586 PEPMASS=393.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-[(4-methoxyphenyl)methyl]-N-(4-pentyloxyphenyl)ethane-1,2-diamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOc1ccc(N=C(O)C(=O)NCc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C21H26N2O4/c1-3-4-5-14-27-19-12-8-17(9-13-19)23-21(25)20(24)22-15-16-6-10-18(26-2)11-7-16/h6-13H,3-5,14-15H2,1-2H3,(H,22,24)(H,23,25) INCHIAUX=QKFVPHRVVOBIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114586 SCANS=12152 51.542099 2213.0 57.911961 2332.0 60.491329 2402.0 76.980904 2826.0 104.290367 2604.0 112.458267 2631.0 118.665779 2463.0 160.581284 2658.0 324.892212 3813.0 352.075104 3493.0 393.177612 990976.0 408.061401 2712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114587 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Itaconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114587 SCANS=12153 53.110809 2527.0 56.745941 2315.0 57.648392 2858.0 79.19561 2895.0 81.091042 3211.0 82.397812 2778.0 85.02948 356025.0 92.377052 2734.0 104.621849 2704.0 129.018906 19719.0 130.755905 2365.0 144.267929 2731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114588 PEPMASS=107.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guaiacol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1O INCHI=InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 INCHIAUX=LHGVFZTZFXWLCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114588 SCANS=12154 51.02372 14058.0 53.03931 197766.0 55.018608 5619.0 65.770752 2083.0 66.726067 3101.0 74.153221 2324.0 77.039146 12890.0 79.054863 615103.0 81.034126 26024.0 82.378479 2103.0 84.015282 3152.0 92.918892 2435.0 95.042892 4293.0 95.049538 100829.0 97.008041 12128.0 104.26133 2535.0 105.04509 32729.0 107.04953 1129835.0 110.955399 2306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114589 PEPMASS=283.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((1E)-2-phenylvinyl)-2-methoxyphenyl propanoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)Oc1ccc(C=Cc2ccccc2)cc1OC INCHI=InChI=1S/C18H18O3/c1-3-18(19)21-16-12-11-15(13-17(16)20-2)10-9-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/b10-9+ INCHIAUX=LWOKFLOBPJQEBS-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114589 SCANS=12155 51.06002 1980.0 57.033958 324627.0 63.706779 2103.0 63.854019 1881.0 81.264816 2188.0 91.054298 2450.0 92.385551 2346.0 93.981857 2197.0 119.581352 2140.0 167.085236 8273.0 195.063629 5255.0 195.081024 10417.0 227.106155 44468.0 250.09758 5072.0 265.120789 2326.0 283.097168 4572.0 283.131805 66841.0 283.223938 11150.0 283.259796 3716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114590 PEPMASS=237.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,5-Dianhydro-2,6-dideoxy-L-arabino-hex-1-enitol diacetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C=COC(C)C1OC(C)=O INCHI=InChI=1S/C10H14O5/c1-6-10(15-8(3)12)9(4-5-13-6)14-7(2)11/h4-6,9-10H,1-3H3/t6-,9-,10-/m0/s1 INCHIAUX=NDEGMKQAZZBNBB-JUWDTYFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114590 SCANS=12156 55.93478 22726.0 60.524879 1993.0 61.011181 4308.0 61.678631 2208.0 65.97377 2654.0 67.054657 23523.0 77.969582 2163.0 79.02153 11358.0 83.010513 41954.0 88.519203 2440.0 90.947746 9731.0 92.05088 2099.0 95.049248 1163290.0 95.546791 2429.0 105.020409 2372.0 105.917389 5400.0 118.924873 3400.0 135.927536 3062.0 155.070328 26205.0 165.938538 3252.0 172.869781 2574.0 177.0522 342143.0 183.114029 2378.0 183.911728 33235.0 183.94873 2909.0 193.217636 2103.0 195.948975 36595.0 201.922211 17583.0 203.939301 8434.0 213.922577 130830.0 213.960358 10043.0 219.933212 2517.0 231.933578 18474.0 236.940308 28057.0 236.983673 62256.0 237.072876 52185.0 237.111374 30072.0 237.145981 44734.0 237.187012 2509.0 238.374542 2571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114591 PEPMASS=322.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-7-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,7-trihydro-1,3-thiazolo[4,5-b]py ridin-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(O)=Nc3[nH]c(=N)sc32)cc(OC)c1O INCHI=InChI=1S/C14H15N3O4S/c1-20-8-3-6(4-9(21-2)11(8)19)7-5-10(18)16-13-12(7)22-14(15)17-13/h3-4,7,19H,5H2,1-2H3,(H2,15,17)(H,16,18) INCHIAUX=SUJLJFUWJMDIAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114591 SCANS=12157 57.3162 2296.0 59.111729 2341.0 62.924782 2373.0 64.251984 2303.0 92.390671 2817.0 97.453278 2316.0 101.348679 2867.0 116.027557 250148.0 119.049507 11972.0 126.012611 13028.0 140.027649 5125.0 142.006989 24520.0 147.043564 19777.0 168.022415 155151.0 173.011093 2415.0 175.038773 92151.0 207.064972 181853.0 235.01973 2685.0 246.033264 5388.0 261.039948 12630.0 264.043091 38508.0 265.051422 32452.0 280.074371 298489.0 289.05249 3593.0 299.060608 4518.0 304.076721 5642.0 306.0336 60296.0 307.061371 21135.0 322.086212 1907105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114592 PEPMASS=410.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl 3-bromobenzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccc(Br)c1 INCHI=InChI=1S/C20H11BrO5/c21-13-4-1-3-12(9-13)20(23)25-14-6-7-17-15(10-14)16(22)11-19(26-17)18-5-2-8-24-18/h1-11H INCHIAUX=GBUHBIRQCMORHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114592 SCANS=12158 70.657204 2645.0 91.49398 2745.0 130.949173 3013.0 162.286499 2786.0 172.959717 2994.0 181.885391 2928.0 182.943817 1007379.0 200.047165 3794.0 209.036972 10250.0 228.042374 11518.0 229.025421 2894.0 229.049759 15515.0 240.76001 3169.0 255.026382 3491.0 342.440643 3138.0 410.985443 2340537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114593 PEPMASS=408.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl 3-bromobenzoate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccc(Br)c1 INCHI=InChI=1S/C20H11BrO5/c21-13-4-1-3-12(9-13)20(23)25-14-6-7-17-15(10-14)16(22)11-19(26-17)18-5-2-8-24-18/h1-11H INCHIAUX=GBUHBIRQCMORHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114593 SCANS=12159 66.559769 2350.0 71.087349 2309.0 82.398064 3470.0 92.995689 3667.0 115.339363 2274.0 161.448257 2777.0 165.865417 2659.0 180.988083 4614.0 192.9897 3512.0 230.985718 4245.0 242.987579 16406.0 258.981201 5816.0 292.982544 21147.0 304.982819 21384.0 324.988586 9146.0 342.980072 80227.0 368.975586 3255.0 388.973236 4169.0 408.971832 224680.0 575.275757 2906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114594 PEPMASS=510.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-methoxy-1-phenyl-2-[(phenylmethylthio)methyl]indole-3-carboxyl ate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CSCc2ccccc2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C26H24BrNO3S/c1-3-31-26(29)25-20-14-24(30-2)21(27)15-22(20)28(19-12-8-5-9-13-19)23(25)17-32-16-18-10-6-4-7-11-18/h4-15H,3,16-17H2,1-2H3 INCHIAUX=FLXHIPAXCVCVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114594 SCANS=12160 83.016953 2859.0 87.807793 2877.0 91.054329 95349.0 123.025368 15358.0 130.054596 3471.0 137.041412 4937.0 207.854813 6809.0 207.877426 6872.0 213.186661 2936.0 222.090607 4507.0 228.556473 3089.0 234.090073 15431.0 235.096771 12122.0 239.073837 3550.0 250.124588 4119.0 266.062469 7141.0 267.070618 60819.0 268.07782 28480.0 278.078644 5205.0 279.088684 43923.0 280.090942 3822.0 294.058044 53503.0 294.111053 11858.0 296.108582 38943.0 303.209961 6577.0 309.134094 11390.0 311.06012 15534.0 311.998962 3513.0 312.068695 6540.0 312.105194 6390.0 313.007904 6961.0 314.01593 5502.0 315.024384 63567.0 327.992798 5272.0 328.032654 11796.0 339.998779 8264.0 340.099548 133563.0 341.00415 69473.0 342.0112 35502.0 343.05603 11886.0 343.990356 7201.0 345.988922 130332.0 346.998077 4224.0 358.007477 61998.0 358.126129 6545.0 359.014343 51279.0 359.131317 10315.0 371.966248 29316.0 372.02243 66889.0 372.971039 56789.0 375.025848 4216.0 385.111847 3434.0 386.03833 109840.0 387.045532 688661.0 388.049683 108149.0 389.97467 2941.0 396.15921 3531.0 398.177826 5188.0 399.183197 16776.0 418.005951 6900.0 419.013611 33693.0 431.154327 564125.0 437.044403 31118.0 438.051208 5121.0 464.024811 29708.0 510.071594 1156435.0 575.832275 3297.0 635.181091 3120.0 687.490417 3468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114595 PEPMASS=532.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-methoxy-1-phenyl-2-[(phenylmethylthio)methyl]indole-3-carboxyl ate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CSCc2ccccc2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C26H24BrNO3S/c1-3-31-26(29)25-20-14-24(30-2)21(27)15-22(20)28(19-12-8-5-9-13-19)23(25)17-32-16-18-10-6-4-7-11-18/h4-15H,3,16-17H2,1-2H3 INCHIAUX=FLXHIPAXCVCVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114595 SCANS=12161 87.224297 2588.0 92.376106 2904.0 104.283386 3136.0 119.085449 16122.0 120.088913 4204.0 140.229462 2617.0 159.867752 3070.0 204.755676 2962.0 266.976105 3205.0 335.172394 2786.0 344.898743 3056.0 358.502228 3575.0 388.037231 11616.0 396.04071 2772.0 410.892944 2807.0 506.664185 3012.0 531.548218 11007.0 532.055054 2026308.0 573.088867 5330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114596 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-Dihydroxyphenylacetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114596 SCANS=12162 67.778961 2485.0 73.944344 3790.0 84.3479 2911.0 85.405708 2672.0 88.271072 2666.0 100.800423 3071.0 100.808861 2611.0 104.271927 2880.0 104.418777 2690.0 121.02964 54216.0 123.045372 50153.0 138.929413 12959.0 164.294388 2699.0 167.035172 328402.0 185.567001 2461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114597 PEPMASS=454.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-4-oxo-2-thioxo-1,3-thiazolid in-3-yl]butanedioic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(C(=O)O)N1C(=O)C(=C2C(O)=Nc3ccc(Br)cc32)SC1=S INCHI=InChI=1S/C15H9BrN2O6S2/c16-5-1-2-7-6(3-5)10(12(21)17-7)11-13(22)18(15(25)26-11)8(14(23)24)4-9(19)20/h1-3,8H,4H2,(H,17,21)(H,19,20)(H,23,24)/b11-10- INCHIAUX=QGNRETMYLHRUBB-KHPPLWFESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114597 SCANS=12163 82.411919 2948.0 94.456573 2761.0 112.82312 2942.0 115.0037 6339.0 115.599007 2437.0 150.154144 2819.0 152.909027 2910.0 157.997009 3091.0 188.026749 2771.0 209.955566 23029.0 247.934219 4375.0 251.912689 304513.0 253.927444 16806.0 272.95932 2749.0 279.907562 557904.0 290.979431 18211.0 297.918701 4328.0 306.843353 2997.0 322.913269 3123.0 338.890503 615044.0 366.920166 10448.0 394.93512 19575.0 410.911438 174982.0 454.901917 89635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114598 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C=O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3 INCHIAUX=MHAVMNJPXLZEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114598 SCANS=12164 63.371979 2701.0 66.439774 2727.0 68.499702 2762.0 68.652779 2506.0 69.07016 10077.0 77.474648 2220.0 77.489227 2264.0 81.070152 29292.0 82.392281 2744.0 83.085548 4367.0 92.369118 3075.0 93.070107 9190.0 95.085693 75851.0 97.064484 2761.0 97.101967 2703.0 99.080544 9974.0 105.069504 5114.0 107.085587 36845.0 109.101097 68140.0 109.108803 4711.0 113.09626 6691.0 119.085823 14486.0 121.101189 52623.0 123.116882 14667.0 125.097092 4633.0 127.111954 36961.0 131.085236 3977.0 133.101196 27175.0 135.116821 25475.0 137.131958 22536.0 139.112244 3167.0 145.10083 5580.0 147.116425 21714.0 149.132538 27293.0 151.148773 9211.0 157.100815 3595.0 159.116684 4743.0 161.132431 13632.0 163.148407 12495.0 171.116425 5796.0 173.132568 10802.0 175.148148 12724.0 177.163712 180921.0 185.132599 4927.0 187.148346 17726.0 189.163437 30761.0 191.179489 15085.0 195.174057 5473.0 199.1483 19021.0 201.164108 19263.0 201.276352 3139.0 203.179306 44461.0 205.158371 3956.0 207.174194 4527.0 213.164215 5202.0 215.179703 22562.0 217.15918 10204.0 217.195267 5526.0 219.175049 5099.0 221.189499 13552.0 227.179321 5857.0 229.195557 5503.0 231.173843 6474.0 233.190186 5302.0 241.194229 4919.0 243.175293 12436.0 243.209152 5408.0 245.190079 6547.0 255.21019 4739.0 257.224945 2762.0 267.210938 3047.0 269.228119 3371.0 281.226868 3299.0 283.242004 6468.0 285.25885 3525.0 295.241516 4838.0 299.273254 4512.0 309.260498 3705.0 311.236938 11608.0 313.252655 5717.0 325.253326 3341.0 327.268097 19954.0 351.266815 5304.0 371.162994 54446.0 371.820618 3845.0 393.351562 33720.0 403.337646 15651.0 409.346039 3849.0 411.36264 11175.0 421.346222 200129.0 439.148712 13510.0 439.208588 14087.0 439.357178 484118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114599 PEPMASS=421.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C=O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3 INCHIAUX=MHAVMNJPXLZEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114599 SCANS=12165 57.070381 2948.0 60.452511 2518.0 60.53194 2573.0 61.625389 2482.0 67.054604 10667.0 69.070137 5599.0 74.581833 2710.0 80.947952 4066.0 81.070152 23482.0 82.390404 2441.0 83.085617 11461.0 90.976807 5836.0 93.069939 15465.0 95.085648 74936.0 104.277611 2810.0 105.069817 12459.0 107.085648 40165.0 109.101128 54374.0 111.116859 3964.0 119.085533 18576.0 121.101227 51342.0 123.116753 17068.0 131.085114 5703.0 133.101517 29223.0 135.116806 24883.0 137.132462 17913.0 143.085754 4165.0 145.100723 12490.0 147.116821 23502.0 149.132156 19534.0 151.1483 5975.0 153.592484 2516.0 159.11676 15349.0 161.132111 18557.0 163.148148 15149.0 171.117233 4963.0 173.132339 14350.0 175.148224 21573.0 177.163757 79780.0 185.13266 12218.0 187.147949 11480.0 189.163544 105782.0 190.238831 2718.0 191.17984 12398.0 199.148346 14454.0 201.163742 17926.0 203.179321 50669.0 205.159134 2712.0 212.407028 3099.0 213.164566 5322.0 215.178589 23965.0 216.923035 16117.0 217.15834 3622.0 217.195221 11699.0 226.948334 8735.0 227.178925 5485.0 227.257156 2949.0 229.159866 3436.0 229.194931 9818.0 241.194351 5463.0 243.174255 11874.0 243.2108 5555.0 245.192383 2626.0 255.208862 4083.0 267.211487 4357.0 269.225098 4900.0 281.2276 3951.0 283.240356 4434.0 295.240845 4006.0 297.254974 3511.0 310.147095 2724.0 311.234711 10493.0 325.252838 10812.0 337.25235 2772.0 357.20755 4760.0 375.219147 4135.0 393.351288 45734.0 403.335876 25747.0 421.199402 22153.0 421.242981 10767.0 421.346344 396641.0 421.706818 3213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114600 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citraconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CC(=O)O)C(=O)O INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114600 SCANS=12166 75.556221 2246.0 85.029388 461177.0 94.130028 2190.0 104.293709 3062.0 113.098923 3084.0 129.019379 39114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114601 PEPMASS=311.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OC(C)=O)ccc3C2=O)cc1 INCHI=InChI=1S/C18H14O5/c1-11(19)22-14-7-8-15-16(10-14)23-17(18(15)20)9-12-3-5-13(21-2)6-4-12/h3-10H,1-2H3/b17-9- INCHIAUX=SPRSMBIGWRQSGU-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114601 SCANS=12167 86.237183 2408.0 99.392197 2667.0 107.049057 2765.0 137.023026 4057.0 154.026123 2645.0 186.277191 2538.0 190.441833 2658.0 213.090698 33958.0 237.052811 8992.0 254.056915 18603.0 269.080322 1169862.0 311.090637 237629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114602 PEPMASS=286.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-chlorobutanamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCCl)cc1OC INCHI=InChI=1S/C14H20ClNO3/c1-18-12-6-5-11(10-13(12)19-2)7-9-16-14(17)4-3-8-15/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,17) INCHIAUX=BHFBJGRZNPXLFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114602 SCANS=12168 60.349701 2003.0 65.328499 2705.0 74.928391 2443.0 76.131683 2209.0 77.015457 4209.0 80.530434 2386.0 81.550331 2353.0 92.327347 2423.0 103.054443 2469.0 104.275467 2381.0 105.009987 40923.0 105.069832 5528.0 133.064606 11566.0 135.080429 3340.0 136.197784 3127.0 150.067444 65272.0 150.090836 10073.0 165.090973 1211464.0 182.117447 372170.0 262.929993 4186.0 269.093262 57159.0 286.119873 276516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114603 PEPMASS=308.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-chlorobutanamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCCl)cc1OC INCHI=InChI=1S/C14H20ClNO3/c1-18-12-6-5-11(10-13(12)19-2)7-9-16-14(17)4-3-8-15/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,17) INCHIAUX=BHFBJGRZNPXLFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114603 SCANS=12169 55.641441 2486.0 56.283989 2128.0 61.177181 2481.0 66.612923 2349.0 136.205521 2864.0 150.066895 13723.0 165.090881 241418.0 210.465103 2374.0 250.14328 458613.0 271.395264 2236.0 272.125183 342555.0 308.101776 78170.0 308.14679 2748.0 308.154602 2128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114604 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,3'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-8,16-17H INCHIAUX=YHLLABKHTFWHSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114604 SCANS=12170 51.778 2222.0 53.207432 2149.0 54.735249 2127.0 62.80452 2238.0 75.242371 2540.0 116.928207 12049.0 117.03463 21692.0 133.029907 12624.0 135.009048 30404.0 153.155151 2510.0 209.061737 5218.0 216.922287 3131.0 234.934006 4620.0 249.666473 2337.0 253.050934 1439463.0 274.670013 2644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114605 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,3'-Dihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-8,16-17H INCHIAUX=YHLLABKHTFWHSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114605 SCANS=12171 64.658127 2192.0 73.933853 2823.0 90.173332 2015.0 101.90773 2327.0 104.292961 2115.0 133.029388 9823.0 136.217606 2630.0 151.003616 4714.0 156.235611 2270.0 157.986816 2544.0 181.066315 11011.0 197.062424 2529.0 208.390839 4143.0 208.41156 5476.0 209.060837 13328.0 216.922577 4099.0 225.055954 4457.0 234.932968 12222.0 243.057266 2294.0 253.05098 888318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114606 PEPMASS=359.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pregnenolone acetate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-/m1/s1 INCHIAUX=CRRKVZVYZQXICQ-BODHGXFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114606 SCANS=12172 67.054703 2400.0 71.049469 2727.0 81.070053 37439.0 85.064957 15156.0 92.411987 2672.0 93.069672 2841.0 95.085533 11278.0 105.069847 5063.0 107.085693 8922.0 109.101082 2738.0 119.085709 2621.0 120.799393 2230.0 121.101173 4801.0 123.116547 2655.0 129.147995 2248.0 131.073196 2122.0 131.085602 11005.0 133.101273 14839.0 135.116547 4963.0 143.085968 3481.0 145.10112 12431.0 147.116653 12925.0 149.132767 10760.0 151.148071 3762.0 157.100998 22155.0 159.116547 48448.0 161.132324 11612.0 171.116196 5535.0 173.13237 12677.0 174.314148 2584.0 175.147888 11707.0 177.164734 3136.0 183.116257 4863.0 185.132187 12267.0 187.147842 4166.0 192.09407 2272.0 199.148102 17670.0 211.147781 11438.0 215.17952 2840.0 217.16011 4194.0 219.172653 2465.0 225.163223 10213.0 228.49234 2367.0 233.187469 4726.0 239.179047 4067.0 255.209671 27895.0 257.190674 3115.0 281.225677 131491.0 291.463531 2504.0 299.236542 132939.0 341.245758 23797.0 359.209778 5025.0 359.256287 55088.0 379.36264 2229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114607 PEPMASS=341.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pregnenolone acetate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-/m1/s1 INCHIAUX=CRRKVZVYZQXICQ-BODHGXFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114607 SCANS=12173 53.712181 2415.0 56.05645 2308.0 60.156639 2145.0 60.954151 2252.0 67.05452 4509.0 69.070129 6017.0 75.026039 2664.0 79.053902 3005.0 80.842506 2385.0 81.070023 97650.0 83.085587 4291.0 91.054428 10299.0 93.036339 4340.0 93.069717 13467.0 95.085518 45347.0 97.100937 4326.0 97.689873 2925.0 103.555862 2165.0 104.327003 2753.0 105.069359 11787.0 107.085114 16463.0 109.100693 14435.0 111.117371 2901.0 113.041862 2461.0 117.069458 4549.0 119.085533 18159.0 121.100594 14048.0 123.116333 17617.0 129.070007 4774.0 129.454178 2364.0 131.085556 20040.0 133.100922 47931.0 135.116486 26376.0 137.132324 27741.0 143.085007 18299.0 145.100647 15434.0 147.116714 19374.0 149.132202 28482.0 151.147537 3230.0 157.101028 182460.0 157.115768 5877.0 159.116577 29797.0 161.132187 54503.0 163.146851 2562.0 171.116608 19618.0 173.132217 12921.0 175.147705 81874.0 177.163818 18915.0 183.115662 9934.0 185.132324 27674.0 187.147537 10992.0 189.164291 3394.0 191.503769 2568.0 197.132111 9567.0 199.148239 4181.0 201.163055 4421.0 211.147141 11616.0 213.163162 4069.0 225.162796 11910.0 238.170929 4546.0 239.179138 5687.0 253.193756 4511.0 281.2258 453506.0 296.293762 4017.0 323.276917 4945.0 341.172424 6012.0 341.246185 188414.0 341.352417 10449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114608 PEPMASS=478.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-bromo-5-methoxy-1-phenyl-2-(1,2,3,4-tetraazolylmethyl)indole-3-carboxy late CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(Cn2cnnn2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C20H18BrN5O3/c1-3-29-20(27)19-14-9-18(28-2)15(21)10-16(14)26(13-7-5-4-6-8-13)17(19)11-25-12-22-23-24-25/h4-10,12H,3,11H2,1-2H3 INCHIAUX=VOPZLUKSHXKZKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114608 SCANS=12174 118.680412 2975.0 118.69294 3151.0 143.955154 2617.0 210.127563 2850.0 219.211166 3297.0 219.49826 3125.0 220.074829 5135.0 220.684479 2723.0 234.091354 79786.0 235.09938 32620.0 248.106461 4400.0 261.078857 5294.0 263.128937 3132.0 278.081238 70433.0 279.08902 123924.0 297.989044 4233.0 303.182251 5137.0 307.11911 33982.0 312.002747 19638.0 313.009583 20320.0 339.996521 33980.0 342.012695 17991.0 356.999329 16349.0 358.007019 24293.0 384.617554 3186.0 386.038696 360881.0 388.035156 3730.0 414.492004 3205.0 422.034393 3549.0 450.042938 16750.0 478.048737 826205.0 496.058838 15622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114609 PEPMASS=365.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one CollisionEnergy:102040" [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1 INCHI=InChI=1S/C16H12Cl2O2/c1-20-14-7-3-12(4-8-14)16(19)9-5-11-2-6-13(17)10-15(11)18/h2-10H,1H3/b9-5+ INCHIAUX=UJAKORSMLGOYRP-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114609 SCANS=12175 63.374168 2506.0 66.751923 2848.0 75.652397 2386.0 104.298332 2958.0 181.816803 2345.0 210.074234 4158.0 210.094299 3454.0 211.965485 2546.0 218.425339 2907.0 269.884186 2745.0 352.974701 3487.0 365.036133 908416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114610 PEPMASS=417.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-bromonaphthyl 3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2ccc(Br)c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C20H17BrO5/c1-23-17-10-12(11-18(24-2)19(17)25-3)20(22)26-16-9-8-15(21)13-6-4-5-7-14(13)16/h4-11H,1-3H3 INCHIAUX=IXDZBLOTPUDPOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114610 SCANS=12176 60.559509 2599.0 66.410652 2585.0 79.770866 2400.0 82.945007 2997.0 102.570488 2772.0 139.074814 3363.0 168.077484 21029.0 169.087036 3923.0 188.046661 3633.0 192.964859 21938.0 195.065109 393068.0 220.959717 9530.0 244.937881 3002.0 248.95433 1113647.0 321.239502 2775.0 337.106262 10903.0 338.113922 10246.0 417.032684 474931.0 666.233521 2946.0 806.429504 3526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114611 PEPMASS=415.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-bromonaphthyl 3,4,5-trimethoxybenzoate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2ccc(Br)c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C20H17BrO5/c1-23-17-10-12(11-18(24-2)19(17)25-3)20(22)26-16-9-8-15(21)13-6-4-5-7-14(13)16/h4-11H,1-3H3 INCHIAUX=IXDZBLOTPUDPOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114611 SCANS=12177 57.10619 2414.0 77.67205 2470.0 78.91861 138478.0 95.652763 2760.0 151.039749 6173.0 154.072769 3243.0 168.067749 2753.0 173.024445 2736.0 174.041916 2546.0 263.652893 2742.0 278.912659 3503.0 279.049042 2815.0 305.04483 23606.0 309.459747 2496.0 310.970856 3466.0 320.069122 17333.0 323.057068 9887.0 325.95871 40679.0 328.982452 5827.0 340.982056 23891.0 352.943817 11017.0 353.955109 10279.0 354.960602 62466.0 356.976471 5582.0 366.962799 3721.0 370.99234 15238.0 384.971741 87314.0 385.025177 4236.0 394.974274 3979.0 398.988129 16070.0 399.995728 62905.0 415.018829 973914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114612 PEPMASS=299.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-amino-5-(2-fluorophenyl)-2,4-dioxo-1,3-dihydro-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2nc(O)nc(O)c2C1c1ccccc1F INCHI=InChI=1S/C14H9FN4O3/c15-8-4-2-1-3-6(8)9-7(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21) INCHIAUX=USICXLQDYHLVTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114612 SCANS=12178 61.648048 2196.0 65.01413 21210.0 65.998123 163769.0 66.754501 2786.0 73.967728 2435.0 82.416481 2339.0 83.024933 36152.0 92.393784 3036.0 93.968468 2635.0 104.305458 2630.0 109.00457 18137.0 147.99437 2269.0 184.077591 2265.0 193.040207 3774.0 203.021011 4223.0 203.554428 2323.0 214.702087 2211.0 233.03746 4859.0 256.053436 2496.0 299.058502 614303.0 305.364471 2824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114613 PEPMASS=193.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Myristicin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1cc(OC)c2c(c1)OCO2 INCHI=InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3 INCHIAUX=BNWJOHGLIBDBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114613 SCANS=12179 53.00285 2001.0 53.268639 2214.0 55.018539 3666.0 55.054821 2378.0 56.99556 2521.0 59.14674 2064.0 79.054482 16488.0 80.139076 2329.0 84.959732 5233.0 91.054329 9148.0 93.069901 3191.0 95.049507 2306.0 95.08535 2905.0 103.054237 80784.0 105.069992 72443.0 107.049072 123144.0 107.057381 4182.0 107.959717 4819.0 110.975166 2899.0 115.054482 5569.0 117.07045 4532.0 118.632179 2625.0 120.0569 11610.0 121.06469 11500.0 123.044594 2330.0 124.66024 2664.0 128.985947 3850.0 131.04953 26271.0 133.064423 18229.0 134.449234 2831.0 135.08049 430299.0 137.059982 9829.0 139.039139 24246.0 145.065216 3423.0 146.974625 28735.0 146.996399 4502.0 148.051743 13300.0 150.033386 12272.0 151.038986 93698.0 151.951035 4380.0 152.046844 702354.0 155.974625 3725.0 159.038544 5161.0 161.059647 14478.0 161.540237 2892.0 163.075409 413214.0 165.054764 111699.0 165.0905 25528.0 167.215347 2449.0 169.977356 3442.0 169.990799 45811.0 175.076431 3792.0 178.945419 2290.0 178.964386 3183.0 178.991608 4119.0 181.086685 2776.0 193.050125 19193.0 193.085907 417668.0 201.980927 4985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114614 PEPMASS=348.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cephradine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)O)N2C(=O)C(N=C(O)C(N)C3=CCC=CC3)C2SC1 INCHI=InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 INCHIAUX=RDLPVSKMFDYCOR-UEKVPHQBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114614 SCANS=12180 58.995491 4067.0 69.723587 2143.0 75.290894 2344.0 79.69622 2262.0 100.022812 17980.0 110.10965 2903.0 112.040359 65471.0 114.038017 4645.0 118.679977 2697.0 124.040108 31246.0 126.037979 35557.0 134.060806 18971.0 150.031235 2870.0 156.011856 2787.0 158.027954 36645.0 177.066605 16162.0 189.066559 41019.0 190.074173 4946.0 191.082367 42812.0 200.058304 2781.0 201.066055 10539.0 202.07283 3371.0 203.082382 18783.0 209.010468 2961.0 209.029968 8329.0 226.061417 3358.0 227.068909 4321.0 227.119125 13570.0 235.054459 249692.0 237.070511 38267.0 244.733459 2679.0 258.124481 103338.0 270.124664 175058.0 304.112335 26084.0 309.130768 2298.0 314.114471 60391.0 348.100555 19231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114615 PEPMASS=350.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cephradine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)O)N2C(=O)C(N=C(O)C(N)C3=CCC=CC3)C2SC1 INCHI=InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 INCHIAUX=RDLPVSKMFDYCOR-UEKVPHQBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114615 SCANS=12181 52.54343 2247.0 68.049988 18735.0 70.065277 4413.0 73.241997 2496.0 85.01078 4083.0 85.039307 3000.0 87.026894 2389.0 91.054001 3390.0 92.847717 2600.0 96.04409 2331.0 107.27874 2650.0 108.080856 2898.0 112.021118 12266.0 113.034828 18488.0 114.055008 32063.0 116.05278 4381.0 119.048531 3573.0 133.721451 2518.0 136.075302 14748.0 141.554398 2746.0 146.027008 16081.0 148.075775 2487.0 154.032227 19139.0 158.026871 650559.0 159.034195 12571.0 160.042358 85705.0 191.081345 5489.0 192.088333 2924.0 193.096817 42998.0 196.841278 2681.0 198.021683 12936.0 222.782867 2406.0 233.955292 2378.0 254.822403 2718.0 261.105103 3469.0 304.129059 4571.0 305.093719 3998.0 329.588318 2655.0 332.104675 10546.0 333.091064 3977.0 350.116089 155434.0 350.164703 5036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114616 PEPMASS=295.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-[(2-hydroxyethyl)amino]-5-iodo-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCNc1nc(O)nc(O)c1I INCHI=InChI=1S/C6H8IN3O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2H2,(H3,8,9,10,12,13) INCHIAUX=DVJSNPDCGVJFIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114616 SCANS=12182 67.441299 2224.0 78.918701 500626.0 82.413681 3506.0 92.392799 2474.0 92.705559 2762.0 127.260902 2817.0 170.294937 2390.0 172.596207 2440.0 177.787354 2645.0 183.976746 35961.0 227.966583 1311136.0 295.917358 5015.0 295.954102 98238.0 295.99054 5473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114617 PEPMASS=338.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-hydroxy-8-(morpholin-4-ylmethyl)-4-phenylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCOCC3)c2o1 INCHI=InChI=1S/C20H19NO4/c22-18-7-6-15-16(14-4-2-1-3-5-14)12-19(23)25-20(15)17(18)13-21-8-10-24-11-9-21/h1-7,12,22H,8-11,13H2 INCHIAUX=FCGWNQFUHAGGRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114617 SCANS=12183 50.267521 2323.0 68.59008 2437.0 70.065498 10248.0 73.87336 3498.0 77.162048 2427.0 86.060112 6140.0 88.075951 413713.0 91.027321 2737.0 116.462051 2314.0 118.638672 3203.0 119.910423 2539.0 132.357224 2798.0 195.080719 5908.0 197.060287 18345.0 212.783676 3274.0 223.075439 18863.0 251.070129 770103.0 314.882843 5811.0 332.892914 4218.0 338.138275 1205375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114618 PEPMASS=336.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-hydroxy-8-(morpholin-4-ylmethyl)-4-phenylchromen-2-one CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCOCC3)c2o1 INCHI=InChI=1S/C20H19NO4/c22-18-7-6-15-16(14-4-2-1-3-5-14)12-19(23)25-20(15)17(18)13-21-8-10-24-11-9-21/h1-7,12,22H,8-11,13H2 INCHIAUX=FCGWNQFUHAGGRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114618 SCANS=12184 56.99498 2169.0 87.118027 2158.0 87.511581 2220.0 104.280533 2343.0 147.100037 2218.0 157.967178 2271.0 161.238159 2302.0 221.058823 2516.0 243.879776 24823.0 244.880783 2319.0 245.893341 2642.0 250.063568 14644.0 261.890533 72352.0 279.901398 18636.0 282.053223 45296.0 289.88559 16112.0 307.894531 27208.0 336.124054 542146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114619 PEPMASS=205.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dl-Thioctic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1CCSS1 INCHI=InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) INCHIAUX=AGBQKNBQESQNJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114619 SCANS=12185 58.523449 2014.0 58.99081 2853.0 58.995571 5310.0 59.013229 2568.0 63.94434 41956.0 63.96191 14183.0 64.952164 242414.0 79.939034 2961.0 92.380768 2728.0 93.070938 132649.0 94.990211 2164.0 99.027344 2998.0 104.839417 1972.0 106.150162 2410.0 110.580978 2096.0 112.985703 18101.0 127.058777 148632.0 129.549438 2365.0 137.060669 5209.0 139.076859 22357.0 154.97403 12083.0 158.951218 239667.0 159.048599 21200.0 171.048767 529810.0 184.951736 3498.0 200.126694 2290.0 204.957199 13754.0 205.035858 5017.0 250.331863 2365.0 298.342773 2410.0 392.232086 2388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114620 PEPMASS=397.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-1-(3-methoxyphenyl)-1,3-dihydropy rimidine-2,4,6-trione CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N2C(=O)N=C(O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)c1 INCHI=InChI=1S/C20H18N2O7/c1-27-13-6-4-5-12(10-13)22-19(25)14(18(24)21-20(22)26)7-11-8-15(28-2)17(23)16(9-11)29-3/h4-10,23H,1-3H3,(H,21,24,26)/b14-7+ INCHIAUX=MNZLBHNRJDGKIG-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114620 SCANS=12186 56.850342 2618.0 90.933151 4526.0 120.760681 2333.0 132.000168 2413.0 157.993393 2498.0 175.003357 5674.0 187.009872 2909.0 188.034714 3737.0 189.043564 24845.0 190.027527 75635.0 192.929443 5869.0 204.066559 85930.0 205.050583 92363.0 205.070831 5054.0 218.009949 5994.0 237.042801 2929.0 242.354752 2526.0 252.067566 2788.0 267.090271 11397.0 280.062469 3903.0 295.084839 136431.0 324.051544 4193.0 339.072906 11158.0 382.080444 90193.0 397.103973 901345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114621 PEPMASS=399.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-1-(3-methoxyphenyl)-1,3-dihydropy rimidine-2,4,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N2C(=O)N=C(O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)c1 INCHI=InChI=1S/C20H18N2O7/c1-27-13-6-4-5-12(10-13)22-19(25)14(18(24)21-20(22)26)7-11-8-15(28-2)17(23)16(9-11)29-3/h4-10,23H,1-3H3,(H,21,24,26)/b14-7+ INCHIAUX=MNZLBHNRJDGKIG-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114621 SCANS=12187 56.257599 2135.0 62.110489 2591.0 77.772667 2360.0 92.4655 2313.0 96.718987 2411.0 99.632118 2469.0 109.105347 2490.0 116.227219 2404.0 130.647171 2464.0 148.03952 4699.0 150.054962 29825.0 153.054581 50662.0 172.039276 3568.0 175.039474 4943.0 181.048859 11377.0 204.065475 28041.0 207.064896 22871.0 208.05986 37462.0 217.037598 3632.0 218.044037 9027.0 219.028427 2898.0 220.060669 26780.0 232.060074 22863.0 233.009323 2834.0 233.043579 9762.0 244.022919 23568.0 247.072037 3250.0 250.069092 3751.0 251.055588 21096.0 276.049927 68308.0 288.123627 9822.0 324.086426 4249.0 356.112427 16069.0 399.118103 684478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114622 PEPMASS=372.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(3,4-dimethoxyphenyl)pr op-2-en-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2cc(OC)c3c(c2OC)OCO3)cc1OC INCHI=InChI=1S/C20H20O7/c1-22-15-8-6-12(9-16(15)23-2)14(21)7-5-13-10-17(24-3)19-20(18(13)25-4)27-11-26-19/h5-10H,11H2,1-4H3/b7-5+ INCHIAUX=RFMLZHDGOMAYSN-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114622 SCANS=12188 61.15984 2337.0 64.353973 2267.0 64.830437 2737.0 68.318336 2547.0 69.642662 2757.0 70.955788 2241.0 105.033417 24739.0 129.592361 2464.0 153.069717 13467.0 160.039001 29719.0 181.064529 36256.0 196.075729 5564.0 204.989273 2809.0 213.090927 463712.0 220.07576 34433.0 234.050552 2947.0 236.833817 2654.0 238.085907 16884.0 248.041992 5342.0 248.07045 147493.0 251.054962 3022.0 262.049622 36958.0 266.08075 53974.0 279.053711 2841.0 287.597168 2721.0 294.074799 9491.0 372.122406 1493751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114623 PEPMASS=422.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(OC)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C25H21NO4/c1-3-29-20-14-10-18(11-15-20)24(27)21(16-17-8-12-19(28-2)13-9-17)25-26-22-6-4-5-7-23(22)30-25/h4-16H,3H2,1-2H3/b21-16- INCHIAUX=XVTYETYHSKZUOR-PGMHBOJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114623 SCANS=12189 66.183037 2518.0 68.416542 2910.0 69.709358 2335.0 84.37719 2741.0 91.473129 2679.0 102.091026 17549.0 146.981094 12234.0 157.95108 3458.0 186.529434 2883.0 218.365814 2801.0 221.054398 2761.0 234.252808 2640.0 248.460754 2680.0 283.262848 37394.0 321.143311 4742.0 322.147278 4734.0 340.273499 4030.0 340.320343 121091.0 422.135651 1635832.0 422.230988 230589.0 422.397278 105798.0 463.159119 10201.0 670.687622 2937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114624 PEPMASS=400.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(OC)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C25H21NO4/c1-3-29-20-14-10-18(11-15-20)24(27)21(16-17-8-12-19(28-2)13-9-17)25-26-22-6-4-5-7-23(22)30-25/h4-16H,3H2,1-2H3/b21-16- INCHIAUX=XVTYETYHSKZUOR-PGMHBOJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114624 SCANS=12190 58.07346 2551.0 66.731659 2119.0 92.36377 3474.0 104.265709 3246.0 171.55423 2569.0 199.073898 3210.0 213.090622 3569.0 215.197159 3099.0 235.062439 2752.0 241.121994 65356.0 250.086014 282897.0 268.095886 12332.0 278.08078 197632.0 292.096802 3814.0 296.09137 137540.0 300.165985 3686.0 354.922577 2499.0 400.153778 458867.0 400.251556 11147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114625 PEPMASS=381.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(3-oxobenzo[b]thiophen-2-ylidene)methyl]phenyl benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc(C=C2Sc3ccccc3C2=O)cc1)c1ccccc1 INCHI=InChI=1S/C22H14O3S/c23-21-18-8-4-5-9-19(18)26-20(21)14-15-10-12-17(13-11-15)25-22(24)16-6-2-1-3-7-16/h1-14H/b20-14+ INCHIAUX=HTMAMZILSQVNPL-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114625 SCANS=12191 77.607452 2355.0 87.170021 2412.0 121.471138 2530.0 136.206604 2576.0 174.391922 2424.0 184.894226 2507.0 211.517227 3507.0 240.912079 4073.0 334.899689 4465.0 381.055115 1040279.0 381.278259 181333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114626 PEPMASS=381.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(3-oxobenzo[b]thiophen-2-ylidene)methyl]phenyl benzoate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc(C=C2Sc3ccccc3C2=O)cc1)c1ccccc1 INCHI=InChI=1S/C22H14O3S/c23-21-18-8-4-5-9-19(18)26-20(21)14-15-10-12-17(13-11-15)25-22(24)16-6-2-1-3-7-16/h1-14H/b20-14+ INCHIAUX=HTMAMZILSQVNPL-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114626 SCANS=12192 53.655258 2173.0 74.815224 2313.0 104.272774 4644.0 107.757927 3003.0 129.741226 2470.0 334.895844 4629.0 381.054962 643365.0 381.278168 161588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114627 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Methylcatechol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114627 SCANS=12193 68.997818 4469.0 71.013641 13817.0 83.013687 3838.0 83.050194 11517.0 85.029373 17894.0 93.034729 15093.0 95.013847 18661.0 96.993141 2395.0 99.045219 37624.0 108.021828 238678.0 109.029617 95062.0 113.024567 12757.0 122.037552 651726.0 123.008919 12243.0 123.046021 154876.0 127.040283 9701.0 130.000961 2330.0 136.193497 2835.0 137.013184 4125.0 137.024567 89778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114628 PEPMASS=169.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 INCHIAUX=MTVWFVDWRVYDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114628 SCANS=12194 52.833488 2129.0 53.571869 2260.0 54.298519 2214.0 54.583149 2102.0 56.407909 2205.0 66.565903 2056.0 73.376923 2254.0 89.197861 2456.0 94.175423 2315.0 95.050369 4446.0 101.02446 3960.0 105.034782 5408.0 108.021744 5576.0 121.0299 19633.0 122.037437 51539.0 123.045319 799202.0 124.016701 10005.0 133.030212 3091.0 137.024857 25526.0 151.040253 1697576.0 154.026901 24327.0 169.051132 19993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114629 PEPMASS=609.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[(2-methylcyclohexyl)oxycarbonyl]-12-oxopentac yclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OC5CCCCC5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H60O5/c1-24-12-10-11-13-29(24)44-33(42)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-28(41)32-37(7)16-15-31(43-25(2)40)34(3,4)30(37)14-17-39(32,38)9/h22,24,27,29-32H,10-21,23H2,1-9H3 INCHIAUX=LWLZENCFJJMQMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114629 SCANS=12195 55.054729 56471.0 55.057541 5468.0 60.529091 3734.0 62.13942 3010.0 69.070343 12489.0 71.461258 3011.0 73.942978 4310.0 81.069977 12847.0 82.921532 2938.0 83.04908 3529.0 92.365257 4124.0 93.070152 3858.0 95.085426 46176.0 97.101227 125985.0 105.069267 4263.0 107.085472 22239.0 109.101097 14549.0 119.08532 20895.0 121.101067 31497.0 123.116676 13323.0 133.100876 15213.0 135.080536 5526.0 135.116791 39893.0 136.18895 4348.0 147.11647 5091.0 149.096405 25999.0 149.132538 7151.0 151.14772 3693.0 159.11618 4772.0 161.095901 3960.0 161.132401 14299.0 163.149185 4310.0 173.132416 11705.0 175.14798 36598.0 177.164169 20493.0 187.148163 4560.0 189.163712 74270.0 191.180603 6275.0 199.147842 16353.0 215.142822 4055.0 215.178131 4795.0 217.158585 35666.0 219.17485 4094.0 235.168991 34065.0 245.153778 4684.0 245.191345 5975.0 257.188965 4656.0 259.208435 4227.0 263.164032 16770.0 271.205322 11908.0 277.180267 14508.0 299.200073 4151.0 317.211609 31007.0 341.340271 3505.0 389.32608 4513.0 407.329926 27067.0 420.455048 3039.0 435.32663 14661.0 453.336121 52292.0 467.351074 6262.0 509.800781 3444.0 513.357239 190662.0 609.450745 1885418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114630 PEPMASS=631.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[(2-methylcyclohexyl)oxycarbonyl]-12-oxopentac yclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OC5CCCCC5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H60O5/c1-24-12-10-11-13-29(24)44-33(42)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-28(41)32-37(7)16-15-31(43-25(2)40)34(3,4)30(37)14-17-39(32,38)9/h22,24,27,29-32H,10-21,23H2,1-9H3 INCHIAUX=LWLZENCFJJMQMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114630 SCANS=12196 80.644028 3093.0 92.362846 4678.0 100.971748 2958.0 118.633827 3694.0 163.829315 3011.0 207.238129 2818.0 230.750153 2905.0 266.937286 4054.0 571.416016 21406.0 631.437134 253388.0 631.551636 17391.0 649.440857 28341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114631 PEPMASS=453.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 18-hydroxy-1,2,5,8,15,19,19-heptamethylpentacyclo[12.8.0.0<2,11>.0<5,10 >.0<15,20>]docos-11-ene-8-carboxylate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C31H50O3/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)32)10-9-20-21-19-28(4,25(33)34-8)16-15-27(21,3)17-18-30(20,31)6/h9,21-24,32H,10-19H2,1-8H3 INCHIAUX=APODVSVTRILENH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114631 SCANS=12197 57.070339 3955.0 60.53347 3837.0 67.054604 3135.0 69.070374 5096.0 69.14048 2461.0 73.429909 2441.0 81.07 31172.0 83.085861 3990.0 83.368423 2475.0 85.156281 2415.0 90.976608 3218.0 93.070061 6010.0 95.085739 76151.0 105.069733 4383.0 107.085342 21915.0 109.101372 34158.0 118.647491 2979.0 119.08548 16607.0 121.101028 46694.0 123.116737 30001.0 123.860229 3054.0 129.988266 6229.0 130.087723 2728.0 133.10112 19588.0 135.116867 33657.0 137.132385 26702.0 147.11705 18844.0 149.132523 33385.0 155.106537 5537.0 159.116379 3616.0 161.132233 19812.0 163.147888 28668.0 173.131805 5679.0 175.148178 17203.0 177.163406 40466.0 179.17952 3425.0 187.148224 15467.0 189.163574 98533.0 191.179413 78371.0 199.325256 2479.0 201.163849 5820.0 203.179459 48245.0 203.47818 2759.0 205.195114 18112.0 215.17894 6156.0 217.194748 23255.0 231.210403 10768.0 235.169968 6395.0 243.211288 10285.0 245.226624 14578.0 247.169067 4118.0 249.184708 37339.0 255.211456 4453.0 257.226135 4421.0 259.242615 3153.0 261.183411 3672.0 265.963165 3110.0 269.226379 4773.0 271.242371 16302.0 275.201385 18111.0 285.256683 3679.0 287.202148 3283.0 289.215546 5146.0 301.216888 4236.0 315.233154 16024.0 316.925537 3302.0 329.247467 11433.0 348.722046 3084.0 393.350647 23324.0 397.313171 2987.0 453.372314 604699.0 470.085541 2898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114632 PEPMASS=330.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(4-fluorophenyl)prop-2- en-1-one CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(F)cc2)c(OC)c2c1OCO2 INCHI=InChI=1S/C18H15FO5/c1-21-15-9-12(16(22-2)18-17(15)23-10-24-18)5-8-14(20)11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3/b8-5+ INCHIAUX=HCRCDHQCNBHHLK-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114632 SCANS=12198 50.083961 2450.0 53.052711 2391.0 55.23222 2885.0 66.249908 2508.0 70.395081 2386.0 85.617271 2434.0 105.928619 2330.0 114.885513 2615.0 120.044571 82160.0 121.028831 22638.0 129.71727 2506.0 132.056458 2608.0 146.060242 88204.0 147.044006 10640.0 160.05188 13837.0 162.055298 45748.0 167.02597 68326.0 179.414413 2783.0 188.070831 216750.0 195.021042 329183.0 231.247742 2585.0 270.06781 29143.0 288.078339 66026.0 289.062531 12960.0 294.112457 4274.0 312.078369 11577.0 330.08905 1171438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114633 PEPMASS=303.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1513984 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O INCHI=InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12?,15-,18+/m1/s1 INCHIAUX=KTOAGBIQQPGNIR-PORJIIPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114633 SCANS=12199 50.168999 2121.0 54.137131 2456.0 59.55299 2543.0 61.848351 2104.0 63.521179 2944.0 77.344337 2569.0 92.131592 2541.0 99.357483 2144.0 138.451492 2494.0 151.00386 13162.0 166.924667 4672.0 181.581955 2301.0 254.003494 2583.0 255.225784 3239.0 288.136627 239083.0 303.160065 1213279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114634 PEPMASS=257.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bakuchiol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C INCHI=InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 INCHIAUX=LFYJSSARVMHQJB-QIXNEVBVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114634 SCANS=12200 53.466148 2156.0 55.05455 5100.0 55.719521 2113.0 57.070351 3373.0 61.011879 2309.0 67.054459 5439.0 69.070129 24848.0 71.274803 2150.0 72.303253 2655.0 77.879318 2271.0 81.070107 84162.0 82.396812 4002.0 82.465782 2102.0 83.085548 12471.0 92.371758 2400.0 93.069611 2819.0 95.085442 47196.0 97.101028 9462.0 104.282494 2698.0 107.049004 243817.0 107.085327 8945.0 109.100838 41841.0 111.116661 8894.0 121.055099 4579.0 121.064651 108278.0 121.074547 3770.0 123.116623 64063.0 133.064575 96273.0 135.080276 17390.0 135.116211 3795.0 136.203995 3130.0 137.132339 132232.0 140.068436 4341.0 145.064255 19986.0 147.080154 115727.0 149.095444 2851.0 149.133072 2240.0 151.148315 10261.0 152.393829 2280.0 159.080368 34647.0 161.095764 45118.0 163.14801 22539.0 173.09581 72654.0 174.649429 2285.0 175.111526 16587.0 187.111481 40234.0 201.127289 52615.0 214.128128 2830.0 215.142227 2928.0 233.90033 3011.0 257.107788 25048.0 257.189331 384192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114635 PEPMASS=257.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bakuchiol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C INCHI=InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 INCHIAUX=LFYJSSARVMHQJB-QIXNEVBVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114635 SCANS=12201 57.07037 4589.0 59.623241 2133.0 67.054466 3867.0 69.070236 26456.0 70.138206 2657.0 81.070229 62723.0 81.645088 2399.0 83.085571 4577.0 83.787933 2546.0 83.889397 2177.0 95.085648 45951.0 97.101173 9754.0 107.049088 222178.0 107.085419 5427.0 109.101112 42493.0 111.116928 5649.0 121.064713 93566.0 123.116676 60516.0 133.064789 86104.0 135.079971 17289.0 137.132385 122447.0 140.067932 10680.0 145.065109 18757.0 145.991089 2478.0 147.080399 89471.0 149.131516 3604.0 151.148544 8618.0 159.08049 33500.0 161.095978 41915.0 161.132019 2915.0 163.147736 28871.0 172.082947 2316.0 173.0961 67381.0 175.111023 11359.0 186.103378 2248.0 187.111282 37711.0 201.127182 47667.0 215.143188 2981.0 234.425507 2451.0 257.10733 29340.0 257.189514 384194.0 266.962097 2603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114636 PEPMASS=276.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl (2E)-3-(3,5-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)C(=O)OC(C)C)cc(OC)c1 INCHI=InChI=1S/C15H17NO4/c1-10(2)20-15(17)12(9-16)5-11-6-13(18-3)8-14(7-11)19-4/h5-8,10H,1-4H3/b12-5+ INCHIAUX=ILGYVNBDUOSYLF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114636 SCANS=12202 52.683529 2290.0 58.960869 2679.0 66.740349 2939.0 68.647827 2078.0 92.374603 2415.0 99.987221 13784.0 101.343773 2320.0 104.282501 2699.0 117.997749 3361.0 126.281151 2142.0 137.05983 3173.0 160.074982 5028.0 161.060211 4482.0 161.079178 5219.0 166.08609 3593.0 173.046509 4966.0 175.062286 18169.0 176.551315 2361.0 188.070053 26728.0 188.968079 3120.0 189.055222 4804.0 189.075531 14037.0 190.084961 53291.0 201.04248 10850.0 209.873978 4248.0 211.983978 18723.0 216.065353 296530.0 221.701309 2422.0 229.994827 10944.0 233.067276 14263.0 234.075684 931079.0 234.999832 3283.0 276.013458 16060.0 276.122437 238178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114637 PEPMASS=275.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl (2E)-3-(3,5-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)C(=O)OC(C)C)cc(OC)c1 INCHI=InChI=1S/C15H17NO4/c1-10(2)20-15(17)12(9-16)5-11-6-13(18-3)8-14(7-11)19-4/h5-8,10H,1-4H3/b12-5+ INCHIAUX=ILGYVNBDUOSYLF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114637 SCANS=12203 68.923531 2194.0 69.71637 2560.0 82.391144 2299.0 89.075974 2711.0 94.776337 2236.0 95.499657 2106.0 132.057068 3599.0 146.060318 4071.0 158.059753 4957.0 160.075653 30525.0 161.059311 16696.0 172.580322 2924.0 174.055725 7348.0 178.062454 11310.0 186.055389 18292.0 187.063095 3624.0 188.050766 4506.0 188.070251 61403.0 189.078186 140459.0 191.057281 4377.0 202.049438 8648.0 204.064957 9277.0 205.049652 25581.0 211.074829 3291.0 217.072556 3095.0 232.059662 27101.0 233.067947 467407.0 275.115326 113333.0 275.156708 3906.0 333.662048 2585.0 504.459137 2962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114638 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7,3'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-5-4-10(17)7-12(11)20-15/h1-7,16-17,19H INCHIAUX=PSGKFXVPVUNGDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114638 SCANS=12204 61.77491 2333.0 63.76981 2161.0 69.325073 2626.0 69.800667 2071.0 94.62719 2075.0 104.291847 2339.0 118.661453 2918.0 160.274338 2297.0 172.886032 4625.0 195.044708 3261.0 200.88089 23078.0 211.040298 8694.0 213.055817 12198.0 223.039871 4094.0 224.047729 5580.0 225.05658 3663.0 241.05098 8518.0 269.045593 1153351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114639 PEPMASS=644.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-{2-[(4-ethyl-2,3-dioxo(1,4-diazaperhydroinyl))carbonylamino]-2-(4-hydroxyphe nyl)acetylamino}-3-[(1-methyl(1,2,3,4-tetraazol-5-ylthio))methyl]-6-oxo-2H,7H, 7aH-azetidino[2,1-b]1,3-thiazine-4-carboxylic acid, sodium salt CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CCN(C(O)=NC(C(O)=NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) INCHIAUX=GCFBRXLSHGKWDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114639 SCANS=12205 84.574608 2815.0 93.036537 2852.0 104.318176 3192.0 104.491867 3562.0 112.985786 3504.0 113.609848 3301.0 115.008293 643937.0 117.034637 23106.0 118.030037 3579.0 136.240158 3236.0 136.251587 3444.0 144.045151 32289.0 153.012924 3724.0 171.058151 2975.0 188.035141 291251.0 189.030884 4974.0 191.517105 3101.0 229.025024 82030.0 299.048828 19818.0 343.040497 16847.0 369.078125 21191.0 371.099304 19654.0 386.045715 12949.0 412.08194 27716.0 528.117554 13297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114640 PEPMASS=646.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-{2-[(4-ethyl-2,3-dioxo(1,4-diazaperhydroinyl))carbonylamino]-2-(4-hydroxyphe nyl)acetylamino}-3-[(1-methyl(1,2,3,4-tetraazol-5-ylthio))methyl]-6-oxo-2H,7H, 7aH-azetidino[2,1-b]1,3-thiazine-4-carboxylic acid, sodium salt CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CCN(C(O)=NC(C(O)=NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) INCHIAUX=GCFBRXLSHGKWDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114640 SCANS=12206 50.810619 3046.0 55.176041 3169.0 60.737671 3099.0 62.64687 2925.0 66.754547 3791.0 92.391907 3488.0 101.00518 3520.0 108.067734 4397.0 112.021347 3706.0 113.926773 3628.0 115.050117 14457.0 118.214233 3162.0 129.000122 32178.0 141.047882 13466.0 143.081329 1346190.0 146.059753 3801.0 148.039017 196660.0 148.83168 3444.0 156.011078 73593.0 156.652313 3875.0 157.706329 3635.0 158.026886 41814.0 162.702438 3483.0 168.011398 3863.0 184.107788 3185.0 185.03775 13417.0 186.087051 252956.0 190.049728 32753.0 217.059891 5245.0 233.054916 5823.0 236.084137 13450.0 247.438385 3651.0 267.073944 3526.0 270.809113 3439.0 289.06424 4573.0 290.112762 313864.0 317.059143 6374.0 318.10672 39748.0 345.053528 77753.0 345.117981 23875.0 360.064301 47999.0 375.128967 128952.0 375.182617 4587.0 378.293854 3799.0 388.058014 56073.0 461.063385 4648.0 502.13266 8025.0 504.078186 16195.0 530.132935 637712.0 646.148193 61757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114641 PEPMASS=325.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(7-methoxy(2H-benzo[d]1,3-dioxolen -5-yl))prop-2-en-1-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc3c(c2)OCO3)cc2c1OCO2 INCHI=InChI=1S/C18H14O6/c1-20-16-6-11(7-17-18(16)24-10-23-17)2-4-13(19)12-3-5-14-15(8-12)22-9-21-14/h2-8H,9-10H2,1H3/b4-2+ INCHIAUX=PNGRDCSCYSOHEZ-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114641 SCANS=12207 52.19733 1977.0 57.139568 2446.0 118.65815 4168.0 173.007629 2741.0 178.372177 3110.0 213.519958 3467.0 224.047928 6044.0 238.90242 3431.0 240.042725 12800.0 253.049744 19503.0 256.911438 23859.0 267.030762 18900.0 268.037598 176279.0 280.03891 3975.0 281.04538 70094.0 287.535095 2524.0 295.026154 11714.0 296.03244 556454.0 325.071716 914833.0 325.18454 22202.0 354.727722 2590.0 396.342407 2341.0 543.805725 2343.0 635.259705 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114642 PEPMASS=616.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl][3,5-bis(1,3-dioxobenzo[c]azolidin -2-yl)phenyl]carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccccc4C3=O)cc(N3C(=O)c4ccccc4C3=O)c2)cc1)c1ccccc1 INCHI=InChI=1S/C38H23N3O6/c42-33(24-8-2-1-3-9-24)19-16-23-14-17-26(18-15-23)39-34(43)25-20-27(40-35(44)29-10-4-5-11-30(29)36(40)45)22-28(21-25)41-37(46)31-12-6-7-13-32(31)38(41)47/h1-22H,(H,39,43)/b19-16+ INCHIAUX=MWMMHADRWZKASJ-KNTRCKAVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114642 SCANS=12208 66.749046 3284.0 69.819588 3119.0 73.96331 3494.0 77.768883 3201.0 104.295486 3296.0 146.024658 468692.0 157.98819 2951.0 194.097366 6429.0 220.076981 4290.0 222.092392 49332.0 248.072403 21335.0 394.059387 36385.0 398.054199 20014.0 583.447327 3501.0 616.151855 1304253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114643 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phenethylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccccc1 INCHI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 INCHIAUX=BHHGXPLMPWCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114643 SCANS=12209 53.03965 2420.0 79.05468 10387.0 92.367668 4018.0 96.605949 2448.0 97.008278 4185.0 99.408318 2426.0 103.054024 7433.0 104.27092 2178.0 105.070374 680999.0 122.019569 71596.0 122.096748 24410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114644 PEPMASS=173.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trans-Aconitic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114644 SCANS=12210 59.74572 1996.0 61.496769 2022.0 63.08992 2126.0 63.903011 2200.0 64.693932 2137.0 66.906883 2340.0 72.992729 8572.0 75.311691 2033.0 78.954483 2314.0 82.422867 3097.0 83.013771 4265.0 85.029327 505548.0 91.010643 2424.0 99.009064 3192.0 101.024651 3367.0 105.019012 3244.0 111.008667 262751.0 129.019135 69855.0 141.001556 2158.0 142.908752 2654.0 154.947083 149980.0 154.998199 50429.0 161.314819 2295.0 172.941879 5052.0 172.957306 31063.0 173.008881 31713.0 281.136475 2423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114645 PEPMASS=784.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Flavin adenine dinucleotide disodium salt CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2cc1C INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14?,15?,16-,19?,20-,21-,26?/m1/s1 INCHIAUX=VWWQXMAJTJZDQX-HOMBZVRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114645 SCANS=12211 75.054749 3248.0 78.958847 411917.0 82.405609 3664.0 88.74807 3284.0 94.503143 3564.0 96.969597 472088.0 101.960869 3565.0 134.047348 27682.0 138.980225 4005.0 150.980408 8603.0 158.925644 43886.0 162.980606 20372.0 176.93541 7634.0 180.990906 113707.0 195.006607 23162.0 209.432983 11314.0 211.000748 5146.0 212.082611 4771.0 241.073608 25299.0 255.089966 27398.0 272.957672 25476.0 274.974213 4250.0 308.060547 4143.0 346.056091 298040.0 408.011292 30315.0 437.086792 444140.0 443.632233 4287.0 517.054138 22659.0 784.151123 1190900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114646 PEPMASS=410.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{(1E)-2-[3-(trifluoromethyl)phenyl]-2-azavinyl}phenyl (2E)-3-(4-methylphenyl )prop-2-enoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=CC(=O)Oc2ccc(C=Nc3cccc(C(F)(F)F)c3)cc2)cc1 INCHI=InChI=1S/C24H18F3NO2/c1-17-5-7-18(8-6-17)11-14-23(29)30-22-12-9-19(10-13-22)16-28-21-4-2-3-20(15-21)24(25,26)27/h2-16H,1H3/b14-11+,28-16+ INCHIAUX=VCTJTPWEVCVOBB-JSTDAOHCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114646 SCANS=12212 65.027878 2149.0 71.061028 3199.0 73.942673 3140.0 75.039757 2379.0 92.362602 2561.0 104.271667 2420.0 138.928848 2456.0 142.048721 3609.0 157.072144 225748.0 158.0746 3099.0 169.791733 2518.0 185.049713 3605.0 231.001373 3024.0 231.03981 32246.0 249.050171 20236.0 256.449677 2933.0 263.08429 7976.0 351.083588 31850.0 369.053711 27362.0 369.098206 101927.0 370.094879 3976.0 387.105255 14114.0 392.110748 11793.0 507.149475 14690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114647 PEPMASS=349.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cccc(Cl)c1Cl)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C16H10Cl2N2O3/c17-9-5-3-7-11(13(9)18)20-16(23)12-14(21)8-4-1-2-6-10(8)19-15(12)22/h1-7H,(H,20,23)(H2,19,21,22) INCHIAUX=XHJPBUJCVRLEOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114647 SCANS=12213 52.690441 2169.0 62.12402 2578.0 66.698723 2285.0 73.516357 2484.0 87.411507 2196.0 101.697853 2463.0 105.669907 2247.0 120.044647 50473.0 124.94944 2452.0 146.697464 2569.0 161.987213 99684.0 165.119385 2395.0 188.034149 94541.0 206.044891 1167987.0 331.002777 12486.0 349.013855 204988.0 349.273651 5296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114648 PEPMASS=347.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cccc(Cl)c1Cl)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C16H10Cl2N2O3/c17-9-5-3-7-11(13(9)18)20-16(23)12-14(21)8-4-1-2-6-10(8)19-15(12)22/h1-7H,(H,20,23)(H2,19,21,22) INCHIAUX=XHJPBUJCVRLEOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114648 SCANS=12214 52.168041 2357.0 57.167919 2557.0 92.395844 2621.0 125.75296 2331.0 142.029953 77308.0 142.473083 2373.0 152.682785 2202.0 155.356613 2933.0 186.019745 436635.0 204.030807 4030.0 292.943298 2706.0 347.000671 476023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114649 PEPMASS=165.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PIPERONYLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) INCHIAUX=VDVJGIYXDVPQLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114649 SCANS=12215 63.33593 2429.0 65.002724 10770.0 66.736671 1915.0 66.788712 2424.0 67.01841 5063.0 68.71122 2011.0 68.997704 2640.0 69.034111 4223.0 72.672234 1955.0 79.018661 9302.0 91.018784 164612.0 95.013367 18377.0 96.959877 14761.0 96.969643 12084.0 97.029716 2752.0 108.021767 93036.0 108.25631 2475.0 109.029472 328688.0 114.947311 2092.0 117.273033 2066.0 118.638206 2658.0 121.02951 100827.0 123.008858 5142.0 136.932434 144028.0 156.879913 2402.0 164.895508 11595.0 164.927811 18812.0 165.019409 438550.0 168.662415 2053.0 175.16626 2013.0 189.409409 2331.0 208.828644 10547.0 285.126099 2725.0 303.412659 2769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114650 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=PIPERONYLIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) INCHIAUX=VDVJGIYXDVPQLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114650 SCANS=12216 56.965302 13754.0 60.527321 2663.0 61.01112 15082.0 61.829788 2669.0 64.120491 2575.0 64.161957 2419.0 65.039009 102687.0 71.952217 16065.0 79.021339 4002.0 81.033737 4471.0 81.070068 2639.0 83.930054 2563.0 84.959938 3891900.0 88.952789 36760.0 93.0336 257737.0 95.049377 20990.0 99.003387 2868.0 102.948303 11834.0 102.970222 572850.0 106.963028 5734.0 107.085732 5616.0 109.028862 5506.0 109.064972 3640.0 111.044037 612334.0 120.980797 141630.0 121.101578 3466.0 123.044006 281797.0 125.098557 3016.0 125.96434 31336.0 125.986221 219759.0 134.060455 11604.0 137.02356 15809.0 138.990677 6412.0 139.000702 14004.0 140.974777 12669.0 141.016144 18168.0 142.966476 4768.0 143.966431 23801.0 143.996872 242601.0 145.016937 2633.0 149.023376 118744.0 157.011002 115427.0 162.006973 23269.0 163.028351 3269.0 166.95462 4143.0 166.995407 25768.0 167.013733 14018.0 167.033813 259667.0 167.106033 3972.0 168.432419 2930.0 185.005783 39828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114651 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Orcinol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc(O)c1 INCHI=InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 INCHIAUX=OIPPWFOQEKKFEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114651 SCANS=12217 53.03904 9475.0 62.018902 8983.0 79.021332 3533.0 79.054512 85796.0 83.930107 2066.0 95.04908 2609.0 97.064751 12451.0 107.04911 204922.0 110.027679 3339.0 110.036201 102090.0 123.044037 4915.0 125.059723 660504.0 130.0056 2627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114652 PEPMASS=266.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(diethylamino)-1-(3,4-dimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCC(=O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H23NO3/c1-5-16(6-2)10-9-13(17)12-7-8-14(18-3)15(11-12)19-4/h7-8,11H,5-6,9-10H2,1-4H3 INCHIAUX=FTYMRYNTHZILTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114652 SCANS=12218 56.406799 2118.0 68.239708 2544.0 69.307549 1999.0 92.372276 1953.0 93.632111 2325.0 93.63887 2156.0 97.180817 2582.0 103.816872 2299.0 115.215561 2231.0 118.645714 2175.0 157.960205 2936.0 266.172363 865988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114653 PEPMASS=310.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(diethylamino)-1-(3,4-dimethoxyphenyl)propan-1-one CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCC(=O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H23NO3/c1-5-16(6-2)10-9-13(17)12-7-8-14(18-3)15(11-12)19-4/h7-8,11H,5-6,9-10H2,1-4H3 INCHIAUX=FTYMRYNTHZILTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114653 SCANS=12219 56.02652 2709.0 62.01849 1946.0 69.363861 2044.0 75.543327 2217.0 92.387932 2589.0 111.384743 2097.0 174.956009 3015.0 225.150665 5483.0 238.872833 2429.0 242.149841 4765.0 242.176392 77433.0 242.204239 2729.0 264.158295 113454.0 310.163422 13523.0 315.281982 2224.0 415.263733 2434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114654 PEPMASS=397.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ergocalciferol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C INCHI=InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 INCHIAUX=MECHNRXZTMCUDQ-RKHKHRCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114654 SCANS=12220 55.054958 4938.0 57.07053 29538.0 59.623322 2614.0 61.781399 2558.0 67.054893 14598.0 69.07058 110274.0 71.086143 6110.0 73.973122 2382.0 79.054802 12260.0 81.07048 46170.0 83.086166 48676.0 83.57988 2864.0 85.101913 3837.0 91.054558 6427.0 93.070557 24112.0 95.085953 40514.0 97.101852 11303.0 105.070374 25844.0 107.08596 79724.0 109.101517 30075.0 111.080597 5983.0 111.117371 5337.0 117.069893 3955.0 118.077766 9929.0 119.086311 34254.0 121.101418 43318.0 123.117264 17108.0 125.095757 3711.0 125.132446 39987.0 131.085556 5767.0 133.101364 31496.0 135.116943 33479.0 136.088043 12454.0 137.095673 13497.0 137.132248 3278.0 137.311722 3267.0 143.085342 4645.0 145.101242 28325.0 147.116608 45236.0 149.132019 29793.0 151.111557 3580.0 151.147659 3460.0 157.100739 4558.0 159.116684 40119.0 161.132538 32431.0 163.112549 3167.0 163.148453 13614.0 165.126846 2847.0 171.11644 3955.0 173.13237 20219.0 175.148575 19053.0 177.163452 5551.0 185.132584 14608.0 187.148712 16257.0 189.164307 19681.0 191.180252 4737.0 199.148132 14955.0 201.16362 27320.0 203.179642 10419.0 213.164261 14606.0 215.180038 10974.0 217.194656 4798.0 225.163834 3830.0 227.178787 5285.0 229.194443 3842.0 231.175568 3776.0 231.21106 13106.0 239.180206 6142.0 241.195999 4676.0 243.209854 3637.0 245.224915 2949.0 253.196106 13709.0 255.210114 14613.0 257.190979 3982.0 257.226105 3838.0 259.242004 11804.0 267.212555 3323.0 269.226562 3945.0 271.206421 15343.0 271.242035 39409.0 273.221405 14426.0 273.25592 6016.0 283.242798 4004.0 285.258453 19069.0 295.24231 19488.0 309.257721 21312.0 313.252899 24364.0 323.272919 3177.0 327.268616 11240.0 379.335541 85164.0 379.998932 2610.0 390.645782 2604.0 397.196564 16236.0 397.346863 525447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114655 PEPMASS=321.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4S,5S,1R)-4-[4-(3-hydroxyphenyl)-5-thioxo(1,2,3,4-tetraazolinyl)]-7,8-dioxabi cyclo[3.2.1]octan-2-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(n2nnn(-c3cccc(O)c3)c2=S)C2COC1O2 INCHI=InChI=1S/C13H12N4O4S/c18-8-3-1-2-7(4-8)16-13(22)17(15-14-16)9-5-10(19)12-20-6-11(9)21-12/h1-4,9,11-12,18H,5-6H2/t9-,11+,12+/m0/s1 INCHIAUX=QDNHPNDNFFYSOS-MVWJERBFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114655 SCANS=12221 54.705132 2199.0 63.447182 2235.0 70.314003 2257.0 97.028503 72397.0 97.296997 2582.0 99.791351 2315.0 109.052147 33769.0 127.039307 4628.0 134.047379 26077.0 136.205795 4699.0 139.031998 10145.0 150.74707 2542.0 152.016174 11967.0 167.027359 77231.0 192.249466 2543.0 195.033463 395921.0 212.353989 2532.0 321.064758 418764.0 321.12674 37914.0 321.167419 26956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114656 PEPMASS=319.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4S,5S,1R)-4-[4-(3-hydroxyphenyl)-5-thioxo(1,2,3,4-tetraazolinyl)]-7,8-dioxabi cyclo[3.2.1]octan-2-one CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(n2nnn(-c3cccc(O)c3)c2=S)C2COC1O2 INCHI=InChI=1S/C13H12N4O4S/c18-8-3-1-2-7(4-8)16-13(22)17(15-14-16)9-5-10(19)12-20-6-11(9)21-12/h1-4,9,11-12,18H,5-6H2/t9-,11+,12+/m0/s1 INCHIAUX=QDNHPNDNFFYSOS-MVWJERBFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114656 SCANS=12222 57.975182 81792.0 68.749489 2528.0 78.034492 2844.0 82.413567 2981.0 86.988693 3232.0 92.395767 3081.0 110.006882 4007.0 118.99218 2888.0 126.324608 2316.0 132.033401 17100.0 138.001709 50196.0 150.001877 224719.0 153.884796 2559.0 164.005112 10609.0 164.996948 5366.0 165.012772 156560.0 175.299973 2565.0 193.018875 56808.0 214.994064 10289.0 230.986908 9738.0 232.983551 3879.0 234.998306 3121.0 236.991272 2787.0 256.610046 2690.0 318.983734 107632.0 319.050323 269247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114657 PEPMASS=483.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0< 5,9>.0<14,19>]henicos-5-yl]methyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(C)=O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C32H50O3/c1-20(2)22-11-16-32(19-35-21(3)33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(34)28(4,5)24(29)12-15-31(25,30)8/h22-25,27H,1,9-19H2,2-8H3 INCHIAUX=KONAXQKGWYDUTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114657 SCANS=12223 54.58588 2583.0 55.05476 2689.0 67.054543 3678.0 68.108162 2582.0 69.070213 5110.0 81.070038 32019.0 82.40062 2969.0 82.482964 2585.0 83.085823 10341.0 93.07019 12159.0 95.085587 53924.0 97.101334 3422.0 104.291687 2996.0 105.06987 10746.0 107.085419 34463.0 109.101051 41619.0 113.096977 4513.0 114.421227 2872.0 118.657066 2320.0 119.085472 12567.0 121.10112 52763.0 123.116707 16613.0 125.828041 3291.0 127.111954 15077.0 131.085648 3971.0 133.101288 23959.0 135.116516 21621.0 137.132568 15193.0 143.086227 4096.0 145.101196 13203.0 147.116669 10321.0 149.132462 26611.0 151.148514 4592.0 153.128067 3276.0 159.117401 10655.0 161.132675 11797.0 163.148438 5567.0 164.013306 2573.0 165.127289 3352.0 171.117065 5261.0 173.132782 14344.0 175.14859 17239.0 177.163574 134197.0 185.132416 10377.0 187.14827 11893.0 189.163177 32733.0 191.179443 14364.0 193.160461 2912.0 195.173645 3529.0 198.626511 2885.0 199.148224 4983.0 201.163223 25101.0 203.178879 28585.0 213.164185 11761.0 215.17981 20692.0 217.195038 5041.0 225.164169 3491.0 227.180008 20660.0 229.195648 17177.0 233.190842 4372.0 241.19458 4404.0 243.210464 4391.0 255.209869 5606.0 267.211975 3559.0 283.244263 4487.0 287.200195 6197.0 295.242249 12926.0 297.258331 14746.0 311.273346 6072.0 335.27063 4311.0 355.264709 3701.0 405.351379 54509.0 423.361572 60371.0 424.96228 2555.0 460.241547 3505.0 465.37204 119094.0 483.168335 3679.0 483.250732 11593.0 483.382721 251325.0 483.753601 3170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114658 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3-[(3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-oxopropyl)amino]phenyl}-N,N-diethy lcarboxamide CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cccc(NCCC(=O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C21H24N2O4/c1-3-23(4-2)21(25)16-6-5-7-17(12-16)22-11-10-18(24)15-8-9-19-20(13-15)27-14-26-19/h5-9,12-13,22H,3-4,10-11,14H2,1-2H3 INCHIAUX=VNBUDGXHADQNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114658 SCANS=12224 56.70332 2179.0 66.552391 2142.0 69.153473 2749.0 82.40786 2531.0 92.382317 2572.0 104.293472 3159.0 120.044441 31663.0 130.064728 4041.0 132.044525 337328.0 136.232101 2457.0 150.054962 63548.0 163.075714 4763.0 165.054703 56739.0 173.949951 2301.0 177.102417 37899.0 189.102325 708737.0 193.084442 3016.0 268.132904 29801.0 341.128265 2313.0 369.180756 74644.0 369.228333 5305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114659 PEPMASS=391.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3-[(3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-oxopropyl)amino]phenyl}-N,N-diethy lcarboxamide CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cccc(NCCC(=O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C21H24N2O4/c1-3-23(4-2)21(25)16-6-5-7-17(12-16)22-11-10-18(24)15-8-9-19-20(13-15)27-14-26-19/h5-9,12-13,22H,3-4,10-11,14H2,1-2H3 INCHIAUX=VNBUDGXHADQNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114659 SCANS=12225 92.374481 3596.0 93.735947 2186.0 104.285858 3097.0 128.382706 2382.0 136.212128 3234.0 139.626526 2541.0 149.023376 11136.0 157.966995 3939.0 184.912704 2372.0 185.510773 2277.0 211.084305 15287.0 225.878342 2475.0 286.647125 2590.0 391.16272 640738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114660 PEPMASS=163.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CONIFERYL ALCOHOL CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CCO)ccc1O INCHI=InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+ INCHIAUX=JMFRWRFFLBVWSI-NSCUHMNNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114660 SCANS=12226 56.965248 20637.0 63.91605 2030.0 66.730453 2010.0 71.952171 3961.0 73.942329 2277.0 79.054413 20408.0 82.384438 2364.0 84.959923 642498.0 91.054161 18676.0 102.970253 85904.0 103.054176 119365.0 105.033447 13266.0 105.069794 60145.0 107.049072 123827.0 107.085907 2640.0 109.4655 2235.0 109.508423 2470.0 115.054337 16953.0 117.069893 4537.0 118.631317 2438.0 119.049019 23923.0 120.014801 17677.0 120.05719 14411.0 120.980751 20305.0 121.064636 11936.0 121.957611 3381.0 125.986053 11115.0 128.011841 4547.0 129.010086 3532.0 129.020157 48122.0 131.049164 64163.0 131.522705 3807.0 134.978668 11507.0 135.043915 2715.0 135.080444 146287.0 136.190277 2613.0 138.025238 4911.0 139.982468 4740.0 140.029404 5338.0 140.528046 9407.0 143.996567 8356.0 145.064468 3903.0 147.043274 3466.0 148.051819 9231.0 152.989075 9477.0 162.973328 29535.0 163.038818 16226.0 163.075287 153335.0 163.11142 14400.0 163.148178 2725.0 180.984146 52557.0 185.354279 2401.0 198.993469 4740.0 266.91452 2320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114661 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxyphenylacetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114661 SCANS=12227 64.602028 2265.0 81.034248 2518.0 86.382378 2274.0 89.867393 1952.0 93.034653 14665.0 95.01384 2758.0 95.049889 3141.0 100.502853 2228.0 104.298393 2243.0 106.041939 8932.0 106.993347 16384.0 107.050362 343005.0 108.021606 17825.0 121.029663 13410.0 122.959747 2652.0 123.045258 13639.0 138.032516 3558.0 138.566742 2048.0 151.0401 172479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114662 PEPMASS=585.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[17-hydroxy-1,2,14,18,18-pentamethyl-8-(1-methylvinyl)pentacyclo[11.8.0.0<2,10 >.0<5,9>.0<14,19>]henicos-5-yl]methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)C=Cc3ccc(OC)cc3)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C40H58O4/c1-26(2)29-17-22-40(25-44-34(42)16-11-27-9-12-28(43-8)13-10-27)24-23-38(6)30(35(29)40)14-15-32-37(5)20-19-33(41)36(3,4)31(37)18-21-39(32,38)7/h9-13,16,29-33,35,41H,1,14-15,17-25H2,2-8H3/b16-11+ INCHIAUX=BTKOBXLKOUNJAZ-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114662 SCANS=12228 57.070549 3353.0 67.054657 3143.0 69.070381 5897.0 73.06588 3163.0 81.070236 33355.0 81.385513 2714.0 83.085693 4928.0 93.070007 5782.0 95.08567 47573.0 105.069977 12497.0 107.085457 21622.0 109.100868 24992.0 118.647369 3058.0 118.658867 3853.0 119.085609 5114.0 121.101379 18440.0 123.116539 20235.0 133.064636 20086.0 133.10144 12255.0 135.080353 156843.0 135.116806 21691.0 137.132263 40050.0 149.132492 26348.0 159.116608 3816.0 161.05957 333466.0 161.13269 4907.0 163.148163 3202.0 173.133057 11268.0 177.164276 5714.0 179.070862 15097.0 179.179321 3723.0 187.148468 5062.0 189.164871 6759.0 201.164017 14809.0 205.196304 5164.0 213.164307 4133.0 217.195251 3613.0 227.179794 6887.0 229.195145 18741.0 255.209808 6755.0 257.228119 11127.0 269.228394 10283.0 270.165955 2949.0 271.245239 3472.0 283.241852 5891.0 351.236542 18728.0 367.232635 4608.0 407.367126 116800.0 449.880402 2910.0 585.428101 261149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114663 PEPMASS=603.441 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[17-hydroxy-1,2,14,18,18-pentamethyl-8-(1-methylvinyl)pentacyclo[11.8.0.0<2,10 >.0<5,9>.0<14,19>]henicos-5-yl]methyl (2E)-3-(4-methoxyphenyl)prop-2-enoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)C=Cc3ccc(OC)cc3)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C40H58O4/c1-26(2)29-17-22-40(25-44-34(42)16-11-27-9-12-28(43-8)13-10-27)24-23-38(6)30(35(29)40)14-15-32-37(5)20-19-33(41)36(3,4)31(37)18-21-39(32,38)7/h9-13,16,29-33,35,41H,1,14-15,17-25H2,2-8H3/b16-11+ INCHIAUX=BTKOBXLKOUNJAZ-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114663 SCANS=12229 81.070099 14582.0 82.395103 2905.0 95.085571 12889.0 107.085709 4565.0 109.10128 5359.0 119.0858 3574.0 121.101112 13927.0 123.115921 4077.0 133.101212 3585.0 135.116943 14834.0 147.116531 4838.0 149.131897 3846.0 161.059525 17341.0 161.132278 5823.0 163.148087 4512.0 175.148148 5325.0 177.163727 3502.0 179.07074 24871.0 189.163925 13308.0 191.179428 12112.0 201.163544 3303.0 203.179169 20325.0 207.175018 6415.0 217.194672 33179.0 231.417572 2788.0 407.366547 31835.0 425.377869 22570.0 462.787354 3030.0 557.502747 3272.0 603.412048 15178.0 603.5047 18074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114664 PEPMASS=382.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-3-methylpentanoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O INCHI=InChI=1S/C22H23NO5/c1-3-13(2)20(22(26)27)23-12-17-18(24)10-9-15-16(11-19(25)28-21(15)17)14-7-5-4-6-8-14/h4-11,13,20,23-24H,3,12H2,1-2H3,(H,26,27)/t13-,20+/m0/s1 INCHIAUX=DWLSLOKNTKMQTC-RNODOKPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114664 SCANS=12230 60.703239 2251.0 86.09668 276325.0 87.527443 2652.0 92.371811 3669.0 128.14093 2455.0 132.10199 624654.0 191.466843 2572.0 197.059799 16074.0 200.445297 2547.0 223.075043 13080.0 251.070023 365225.0 336.159119 59730.0 382.164062 277824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114665 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HEMATEIN CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O INCHI=InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2 INCHIAUX=HLUCICHZHWJHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114665 SCANS=12231 51.86293 2414.0 58.995312 2118.0 60.542839 2538.0 91.723953 2307.0 123.008919 5073.0 125.024712 20894.0 127.18515 2305.0 135.512909 2704.0 145.029938 4735.0 150.257996 2544.0 154.600143 2183.0 161.024811 3448.0 173.024231 16934.0 174.032242 28182.0 175.039917 17587.0 199.039627 3200.0 215.072235 10881.0 225.055923 3705.0 227.034561 3878.0 227.071365 3892.0 228.043884 8728.0 237.056091 12324.0 243.067322 5592.0 253.051697 19545.0 255.06842 3868.0 256.03656 9380.0 264.041443 2878.0 271.061554 12632.0 281.045105 32529.0 283.024689 3168.0 299.056244 1678894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114666 PEPMASS=219.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))prop-2-enoic acid CollisionEnergy:102040" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc2c(c1)N=C(O)CO2 INCHI=InChI=1S/C11H9NO4/c13-10-6-16-9-3-1-7(2-4-11(14)15)5-8(9)12-10/h1-5H,6H2,(H,12,13)(H,14,15)/b4-2+ INCHIAUX=ONYVPMSGIUUCOL-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114666 SCANS=12232 61.680229 1754.0 66.241951 1822.0 67.728951 1890.0 75.706734 2192.0 79.656281 1942.0 82.395157 2831.0 82.945107 3888.0 92.372787 1842.0 97.003792 2284.0 116.971672 5038.0 118.650414 2154.0 195.521957 2066.0 201.620407 2015.0 207.029083 3258.0 219.138977 2909.0 298.08139 4632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114667 PEPMASS=109.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pyrocatechol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccccc1O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114667 SCANS=12233 50.44643 1942.0 50.44899 1924.0 54.638191 1865.0 71.800079 2091.0 73.942612 2240.0 73.94709 2321.0 78.180832 1994.0 81.034554 13252.0 91.018883 8577.0 94.103142 1961.0 104.275398 2970.0 108.02182 61727.0 109.029587 732904.0 118.644218 2563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114668 PEPMASS=235.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Brassinin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSC(S)=NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) INCHIAUX=QYKQWFZDEDFELK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114668 SCANS=12234 57.975182 345178.0 59.971142 4647.0 64.733261 1854.0 66.755989 2329.0 67.644058 2171.0 74.902351 2149.0 82.414253 2573.0 90.544617 1947.0 92.395393 3026.0 104.305634 2603.0 118.675163 2287.0 136.23378 3080.0 137.601471 2420.0 166.924683 10803.0 190.78952 2217.0 227.282867 2270.0 234.871613 3136.0 234.923965 9530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114669 PEPMASS=236.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Brassinin CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSC(S)=NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) INCHIAUX=QYKQWFZDEDFELK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114669 SCANS=12235 50.522911 2368.0 62.582642 2313.0 73.957024 2414.0 74.005836 2498.0 75.648354 2469.0 90.967339 5234.0 99.987297 2655.0 100.990211 2502.0 101.207031 2295.0 118.065613 3667.0 130.065109 530337.0 131.071808 2593.0 131.948334 2687.0 136.217316 3172.0 155.973831 3393.0 162.037003 85239.0 162.192673 2055.0 163.043732 97758.0 176.052765 2057.0 177.056 13216.0 188.039429 11641.0 189.047668 30162.0 199.457565 2018.0 200.898956 2470.0 212.96431 9179.0 221.020157 57968.0 230.929947 2387.0 236.040222 28263.0 236.16713 3181.0 236.21965 12115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114670 PEPMASS=271.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Brassinin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSC(S)=NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) INCHIAUX=QYKQWFZDEDFELK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114670 SCANS=12236 73.722237 2246.0 238.665298 2394.0 271.051331 345394.0 271.189972 3891.0 281.005219 2760.0 369.488129 2618.0 507.615601 2310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114671 PEPMASS=457.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Benzyloxy-2',3,4',6'-tetramethoxychalcone CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C26H26O6/c1-28-20-15-24(30-3)26(25(16-20)31-4)21(27)12-10-18-11-13-22(23(14-18)29-2)32-17-19-8-6-5-7-9-19/h5-16H,17H2,1-4H3/b12-10+ INCHIAUX=GMVRRASQHIYZQN-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114671 SCANS=12237 50.16272 2289.0 74.487053 2126.0 81.33213 2619.0 82.336617 2344.0 88.124207 2745.0 92.367027 3132.0 103.557297 2459.0 104.270348 2323.0 118.642128 2441.0 121.832817 2507.0 130.306671 2694.0 195.064621 3308.0 218.075775 2684.0 251.408081 3381.0 337.103699 5309.0 344.919525 3300.0 365.099365 20408.0 366.106873 89838.0 449.663879 2770.0 457.161407 669228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114672 PEPMASS=463.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(2-hydroxy-2-phenylacetylamino)-3-[(1-methyl(1,2,3,4-tetraazol-5-ylthio))met hyl]-6-oxo-2H,7H,7aH-azetidino[2,1-b]1,3-thiazine-4-carboxylic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N=C(O)C(O)c3ccccc3)C2SC1 INCHI=InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29) INCHIAUX=OLVCFLKTBJRLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114672 SCANS=12238 50.167721 2679.0 52.537701 2296.0 55.805309 2422.0 65.274559 2343.0 66.834602 2617.0 68.940033 2584.0 68.956871 2438.0 72.912079 2777.0 82.405586 3583.0 86.00621 3325.0 91.054337 14058.0 104.293839 3156.0 112.021759 5601.0 118.065277 17027.0 119.049477 4440.0 126.300941 2276.0 129.000687 5638.0 136.414627 2455.0 139.032288 3477.0 146.060394 5458.0 153.065948 12453.0 153.566055 2836.0 156.011459 45115.0 168.011673 3352.0 172.224319 2240.0 174.054962 157314.0 185.038727 4631.0 192.065567 305132.0 213.033768 4757.0 237.656876 2584.0 254.03598 11609.0 257.072845 3017.0 272.025604 17898.0 287.103851 3025.0 319.073761 12835.0 329.059601 13536.0 347.069214 61905.0 352.396301 3058.0 404.371399 2805.0 445.076019 5536.0 463.085419 11612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114673 PEPMASS=121.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=benzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1 INCHI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) INCHIAUX=WPYMKLBDIGXBTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114673 SCANS=12239 56.817871 1707.0 64.654327 2171.0 66.749336 2380.0 73.961479 2263.0 79.289589 1782.0 82.408379 2364.0 91.15107 1910.0 93.034714 12363.0 95.111076 1942.0 95.809937 1843.0 104.300797 2052.0 120.197304 1959.0 121.029709 87110.0 121.039146 3837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114674 PEPMASS=1181.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chromomycin a3 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(C)=O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 INCHI=InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23?,24?,25?,26?,27?,32+,33?,35?,36?,37?,38?,39?,40?,41?,42?,46+,47?,48?,52?,53?,54+,55+,56?,57?/m1/s1 INCHIAUX=ZYVSOIYQKUDENJ-MNGCYDFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114674 SCANS=12240 85.029167 8610.0 92.377052 9876.0 94.709747 6565.0 104.285088 8233.0 113.248497 6334.0 159.59671 6675.0 211.471344 6365.0 241.049667 53179.0 242.05835 12378.0 254.058014 13529.0 267.063293 7033.0 269.045197 1679039.0 270.053619 107756.0 271.060944 99245.0 283.059998 29105.0 324.063507 44241.0 325.071503 14960.0 341.065643 141396.0 356.786743 7589.0 586.206238 149703.0 587.213562 192621.0 641.224365 26364.0 717.277649 26210.0 725.039734 6853.0 734.280884 26842.0 807.593933 7455.0 1033.428467 2482878.0 1105.439697 55320.0 1137.476318 145271.0 1181.501831 3805834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114675 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4'-Dimethoxy-2'-hydroxychalcone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C=CC(=O)c2ccc(OC)cc2O)c1 INCHI=InChI=1S/C17H16O4/c1-20-13-5-3-4-12(10-13)6-9-16(18)15-8-7-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b9-6+ INCHIAUX=IXNMOBIPLWIWDF-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114675 SCANS=12241 52.120392 2386.0 59.78236 2107.0 64.288261 2352.0 74.085678 2313.0 82.383698 2392.0 84.96022 2218.0 85.618637 2233.0 86.687958 2044.0 92.016701 2111.0 92.360199 3129.0 104.265007 2157.0 118.041832 3230.0 118.628899 2861.0 121.065033 5313.0 121.836357 2479.0 133.064896 36598.0 149.060165 3996.0 151.039093 108758.0 151.052872 3906.0 161.059845 472443.0 169.049973 25288.0 172.039581 14663.0 173.042953 24468.0 177.055206 22970.0 192.547379 2232.0 208.086441 2719.0 224.083527 3048.0 239.106583 19252.0 240.232544 16483.0 243.101624 3548.0 253.253616 2687.0 267.102997 19143.0 270.088715 11258.0 285.05127 43680.0 285.111938 503546.0 285.290497 29686.0 285.33432 49224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114676 PEPMASS=410.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(2-chlorophenyl)-4-phenylchromen-2-one CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2c(-c2ccccc2)c1-c1ccccc1Cl INCHI=InChI=1S/C21H12BrClO2/c22-14-10-11-18-16(12-14)19(13-6-2-1-3-7-13)20(21(24)25-18)15-8-4-5-9-17(15)23/h1-12H INCHIAUX=RGQSGEZANTVSFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114676 SCANS=12242 61.634869 2903.0 65.827789 2545.0 66.731903 3223.0 82.385033 3463.0 86.488586 2717.0 92.362503 3382.0 118.632729 2834.0 176.734955 2952.0 211.313538 2383.0 241.102005 21490.0 252.093353 15129.0 253.10173 51568.0 269.097198 18953.0 269.51889 2550.0 279.817535 3095.0 287.061432 3953.0 288.069885 15164.0 297.090851 34210.0 302.628418 3126.0 304.064423 130002.0 313.666077 2732.0 331.052338 24804.0 344.784302 2517.0 348.013336 21137.0 375.00177 17902.0 383.420074 2582.0 387.716888 2673.0 410.977722 1425192.0 411.250366 11723.0 731.775635 2853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114677 PEPMASS=483.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylthio(3,4,5-trimethoxyphenyl)methanimine, iodide CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=N)SC)cc(OC)c1OC INCHI=InChI=1S/C11H15NO3S/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6,12H,1-4H3 INCHIAUX=QJJYSDBEXWAIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114677 SCANS=12243 51.160381 2245.0 58.528301 2412.0 67.527031 2381.0 69.536362 2324.0 80.9478 2685.0 90.304367 2417.0 103.189827 2730.0 121.087608 2802.0 125.641953 2406.0 215.630142 2380.0 216.062622 2978.0 266.569122 2711.0 334.303955 2579.0 392.125244 28744.0 483.168732 739988.0 501.171204 5280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114678 PEPMASS=697.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yloxy ]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl)o xy)-2H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C31H36O18/c1-10-19(35)22(38)25(41)30(45-10)49-29-23(39)20(36)17(9-44-11(2)32)47-31(29)46-16-8-14(34)18-21(37)24(40)26(48-28(18)27(16)43-4)12-5-6-13(33)15(7-12)42-3/h5-8,10,17,19-20,22-23,25,29-31,33-36,38-41H,9H2,1-4H3 INCHIAUX=JGGRFKDDIGORCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114678 SCANS=12244 57.033661 6807.0 62.269501 3224.0 69.033493 19934.0 71.045403 4310.0 71.049454 95969.0 73.955673 4260.0 81.033524 29101.0 83.049004 14213.0 85.028633 180889.0 92.380432 4251.0 96.272087 3585.0 97.028137 8327.0 98.510361 3631.0 99.043823 5952.0 103.039032 36744.0 104.290092 4079.0 109.028587 41835.0 109.035927 5644.0 111.043358 20795.0 111.050911 3522.0 125.708633 3342.0 127.039009 62733.0 129.054611 71949.0 133.048096 3686.0 136.215286 3735.0 145.049225 15445.0 147.064713 20852.0 151.038345 6033.0 163.058319 3753.0 169.049728 36571.0 171.064835 3889.0 181.048981 6819.0 187.059952 57723.0 189.074539 6288.0 195.064667 4755.0 205.070877 64418.0 213.077744 5226.0 237.074951 33102.0 255.085464 21339.0 281.653137 3398.0 287.054108 5612.0 297.096283 7606.0 301.032959 6470.0 315.0513 5951.0 315.106873 28362.0 316.056732 5550.0 332.052185 209123.0 333.116791 6670.0 347.075623 1383207.0 389.086761 7868.0 467.58905 3304.0 533.127686 6534.0 534.441223 3301.0 551.139465 259724.0 568.502747 3708.0 697.196594 375300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114679 PEPMASS=741.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yloxy ]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl)o xy)-2H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C31H36O18/c1-10-19(35)22(38)25(41)30(45-10)49-29-23(39)20(36)17(9-44-11(2)32)47-31(29)46-16-8-14(34)18-21(37)24(40)26(48-28(18)27(16)43-4)12-5-6-13(33)15(7-12)42-3/h5-8,10,17,19-20,22-23,25,29-31,33-36,38-41H,9H2,1-4H3 INCHIAUX=JGGRFKDDIGORCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114679 SCANS=12245 52.658691 3398.0 52.856129 2860.0 70.714989 2992.0 92.385963 3658.0 95.070374 3016.0 112.669891 3495.0 118.665192 3659.0 209.311081 3124.0 329.031158 61777.0 330.038239 37587.0 344.054596 11847.0 345.061462 47166.0 695.183228 141161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114680 PEPMASS=695.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yloxy ]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl)o xy)-2H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C31H36O18/c1-10-19(35)22(38)25(41)30(45-10)49-29-23(39)20(36)17(9-44-11(2)32)47-31(29)46-16-8-14(34)18-21(37)24(40)26(48-28(18)27(16)43-4)12-5-6-13(33)15(7-12)42-3/h5-8,10,17,19-20,22-23,25,29-31,33-36,38-41H,9H2,1-4H3 INCHIAUX=JGGRFKDDIGORCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114680 SCANS=12246 55.901482 3080.0 97.458771 3133.0 104.290314 4363.0 105.165703 3128.0 155.860413 3212.0 164.982376 26976.0 165.990875 14514.0 181.014084 13485.0 210.244553 3018.0 283.726593 3106.0 285.044739 3403.0 286.012085 3753.0 301.034698 18596.0 302.043243 4941.0 314.006927 13684.0 329.030334 215841.0 330.03833 171124.0 333.378296 3050.0 344.053406 48667.0 345.06131 291667.0 531.121338 3740.0 533.128967 4478.0 653.166443 3354.0 680.16095 11969.0 695.183655 535825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114681 PEPMASS=425.166 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(1E)-4-(4-methylthiophenoxy)-2-azabut-1-enyl]-2-{8-[(1E)-4-(4-methylthiophe noxy)-2-azabut-1-enyl]-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)}- 3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(OCCN=Cc2c(O)c(O)c(C(C)C)c3cc(C)c(-c4c(C)cc5c(C(C)C)c(O)c(O)c(C=NCCOc6ccc(SC)cc6)c5c4O)c(O)c23)cc1 INCHI=InChI=1S/C48H52N2O8S2/c1-25(2)37-33-21-27(5)39(45(53)41(33)35(43(51)47(37)55)23-49-17-19-57-29-9-13-31(59-7)14-10-29)40-28(6)22-34-38(26(3)4)48(56)44(52)36(42(34)46(40)54)24-50-18-20-58-30-11-15-32(60-8)16-12-30/h9-16,21-26,51-56H,17-20H2,1-8H3/b49-23+,50-24+ INCHIAUX=FNRXZGVVUSMSDT-BPXPPRBQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114681 SCANS=12247 64.274673 2342.0 70.310127 2688.0 91.053993 3303.0 92.371933 3325.0 92.377838 3129.0 104.277138 2622.0 104.284988 3002.0 120.057297 10998.0 125.005676 3263.0 139.021408 4509.0 139.057816 5440.0 140.029007 83026.0 142.162277 2655.0 152.02919 3510.0 167.052109 30915.0 171.955185 2704.0 184.078659 35547.0 199.244278 3007.0 242.093414 10322.0 242.591141 2823.0 259.088959 2928.0 263.615173 3706.0 312.605896 4386.0 333.628754 17375.0 355.145294 3264.0 404.140961 62151.0 404.643646 13550.0 411.170074 4148.0 417.652893 2895.0 425.164429 1023143.0 425.666229 196236.0 425.732483 4913.0 441.132111 12221.0 467.144897 4086.0 473.196167 16995.0 483.178223 30277.0 484.182098 3075.0 510.228088 3566.0 554.547485 3000.0 611.754944 3349.0 624.203857 5607.0 666.245667 18165.0 872.467651 2891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114682 PEPMASS=281.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-amino-2,4-dioxo-5-phenyl-1,3-dihydro-5H-pyrano[2,3-d]pyrimidine-6-carbonitri le CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2nc(O)nc(O)c2C1c1ccccc1 INCHI=InChI=1S/C14H10N4O3/c15-6-8-9(7-4-2-1-3-5-7)10-12(19)17-14(20)18-13(10)21-11(8)16/h1-5,9H,16H2,(H2,17,18,19,20) INCHIAUX=AWRKKZHOOOURIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114682 SCANS=12248 59.781281 1900.0 65.014091 309763.0 73.949493 1888.0 82.398003 2110.0 95.322113 2151.0 115.920593 5209.0 127.500778 2145.0 144.923355 8418.0 171.162888 2360.0 172.040344 29659.0 215.046417 335060.0 271.884064 2892.0 281.069183 4611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114683 PEPMASS=1108.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=COUMERMYCIN CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(N=C(O)c4c[nH]c(C(O)=Nc5c(O)c6ccc(OC7OC(C)(C)C(OC)C(OC(=O)c8ccc(C)[nH]8)C7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C INCHI=InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39+,42+,43-,44-,45+,52?,53?/m0/s1 INCHIAUX=WTIJXIZOODAMJT-ALIUUSDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114683 SCANS=12249 162.055908 9057.0 167.035019 10776.0 176.034439 7363.0 190.026459 9587.0 204.030441 76598.0 205.037689 176491.0 206.045776 1503427.0 220.644379 6443.0 231.017685 33805.0 232.024078 43108.0 246.050598 6375.0 295.072571 25812.0 311.066803 6615.0 313.08374 12220.0 321.050201 8187.0 339.062408 60127.0 352.093475 13850.0 378.074371 9563.0 380.135651 81538.0 396.085083 58536.0 406.114929 28347.0 429.058197 5872.0 446.098297 47705.0 487.172241 117925.0 502.127716 28626.0 513.150879 85791.0 570.175049 14685.0 594.210754 9404.0 620.190796 119090.0 677.209473 27265.0 716.56012 6636.0 809.226257 7145.0 827.249512 43281.0 1001.322693 70439.0 1064.382324 66502.0 1090.356445 31429.0 1108.36853 6266564.0 1109.367798 184053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114684 PEPMASS=161.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-2-methyl-3-phenylprop-2-enoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=Cc1ccccc1)C(=O)O INCHI=InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+ INCHIAUX=XNCRUNXWPDJHGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114684 SCANS=12250 62.82399 2042.0 97.89119 1975.0 116.928719 4507.0 117.071037 278988.0 120.990967 2630.0 130.806549 2044.0 132.981384 4147.0 133.065796 15000.0 136.195557 2276.0 148.033829 2644.0 160.842545 7987.0 160.892365 20420.0 160.935791 2974.0 161.037445 15962.0 161.06076 77377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114685 PEPMASS=145.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-methyl-3-phenylprop-2-enoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=Cc1ccccc1)C(=O)O INCHI=InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+ INCHIAUX=XNCRUNXWPDJHGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114685 SCANS=12251 62.929508 14573.0 71.579308 1925.0 78.996948 2176.0 91.054482 15641.0 92.366699 1898.0 97.007797 8102.0 103.955353 4809.0 104.008537 8232.0 104.278252 2342.0 107.70504 2197.0 115.054298 84621.0 117.069901 277300.0 121.966187 109614.0 122.019279 244396.0 144.98233 18902.0 145.035294 26767.0 145.064758 62985.0 145.076599 4054.0 213.395508 2978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114686 PEPMASS=472.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)m ethyl]-7-methylchromen-2-one CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CN3CCN(Cc4cc(=O)oc5cc(C)ccc45)CC3)c(C)o2)cc1OC INCHI=InChI=1S/C28H31N3O5/c1-18-5-7-22-21(15-27(32)36-25(22)13-18)16-30-9-11-31(12-10-30)17-23-19(2)35-28(29-23)20-6-8-24(33-3)26(14-20)34-4/h5-8,13-15H,9-12,16-17H2,1-4H3 INCHIAUX=LNZNVIZOYGIGPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114686 SCANS=12252 89.729424 2437.0 92.376106 2915.0 101.01619 2721.0 112.147186 3004.0 119.241753 2739.0 126.286926 2859.0 152.530624 3328.0 158.09668 17060.0 257.129303 4760.0 268.508514 2691.0 269.128204 80285.0 270.130768 22084.0 299.104034 3702.0 317.117798 3118.0 327.148987 2923.0 331.096802 4010.0 345.113434 16559.0 346.114929 3513.0 363.122314 4150.0 398.011078 2826.0 414.218231 16522.0 415.220337 5881.0 451.201385 245466.0 451.702759 306252.0 452.203766 40116.0 454.210846 11548.0 460.206879 58201.0 460.708771 76906.0 461.209442 14767.0 470.172668 4361.0 471.715271 31430.0 472.220886 1921817.0 488.183777 23109.0 489.191711 6914.0 506.198761 3326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114687 PEPMASS=555.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[17-hydroxy-1,2,14,18,18-pentamethyl-8-(1-methylvinyl)pentacyclo[11.8.0.0<2,10 >.0<5,9>.0<14,19>]henicos-5-yl]methyl (2E)-3-phenylprop-2-enoate CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)C=Cc3ccccc3)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C39H56O3/c1-26(2)28-17-22-39(25-42-33(41)16-13-27-11-9-8-10-12-27)24-23-37(6)29(34(28)39)14-15-31-36(5)20-19-32(40)35(3,4)30(36)18-21-38(31,37)7/h8-13,16,28-32,34,40H,1,14-15,17-25H2,2-7H3/b16-13+ INCHIAUX=LXCNPSDULNZQOW-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114687 SCANS=12253 57.070339 4063.0 64.977753 4601.0 67.054604 6814.0 69.070236 14833.0 79.05471 3847.0 81.070122 54917.0 83.08593 6357.0 91.054527 4997.0 93.070168 17151.0 93.427353 2985.0 95.085564 79977.0 97.101593 3477.0 102.65007 2560.0 103.054283 11406.0 104.283852 3526.0 105.069801 5459.0 105.193443 2630.0 107.085541 33228.0 109.101067 44314.0 111.116402 4444.0 119.085274 12100.0 121.100937 28970.0 123.116676 48777.0 129.987854 4317.0 131.049133 108160.0 131.059967 4367.0 131.085632 6517.0 133.100922 24312.0 135.116837 31786.0 137.13237 67309.0 145.101196 11085.0 147.117081 19121.0 149.132538 45666.0 151.148254 5298.0 159.117065 6051.0 161.132751 13024.0 163.148376 4945.0 171.117157 4178.0 173.13327 13117.0 175.147797 6066.0 177.164032 17429.0 179.179901 14799.0 185.132507 6096.0 187.148712 16147.0 189.164047 21306.0 199.14859 11452.0 201.163803 11379.0 213.164688 15376.0 215.179825 13882.0 217.195923 4116.0 227.180069 18660.0 229.194519 43777.0 255.212051 13525.0 257.225311 22790.0 269.225494 19591.0 271.242279 5172.0 283.243408 14906.0 315.181366 4069.0 351.306 4926.0 356.842346 3584.0 375.231354 4140.0 407.366455 137618.0 555.420288 426937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114688 PEPMASS=309.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-chloro-6-hydroxy-9-nitro-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4- carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12 INCHI=InChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19) INCHIAUX=WGUAPOVFDKLQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114688 SCANS=12254 50.531551 2094.0 56.027012 2117.0 62.96384 2440.0 65.039261 9370.0 71.861328 1927.0 82.400414 2894.0 82.754143 2423.0 91.634117 2282.0 92.995941 2353.0 104.953621 14138.0 168.99379 3373.0 174.95575 5472.0 178.948868 2868.0 185.983841 32609.0 186.991592 226302.0 192.989792 2676.0 198.991699 524962.0 204.990311 9841.0 220.168839 2362.0 224.995728 10380.0 242.983551 65976.0 265.039276 23066.0 308.979919 67775.0 309.02829 583874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114689 PEPMASS=220.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,4,6-trimethylphenyl)carbonylamino]acetic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C(O)=NCC(=O)O)c(C)c1 INCHI=InChI=1S/C12H15NO3/c1-7-4-8(2)11(9(3)5-7)12(16)13-6-10(14)15/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15) INCHIAUX=CXYAGLHFXXKLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114689 SCANS=12255 64.269821 2098.0 67.037064 2070.0 89.045387 2014.0 92.395729 3625.0 104.303673 2487.0 118.671066 2566.0 119.08622 9325.0 121.259453 2018.0 136.236771 2221.0 161.857315 8253.0 163.076324 2434.0 176.107834 100422.0 209.089951 10262.0 219.8452 22137.0 219.989639 38597.0 220.097687 407733.0 258.246918 2137.0 293.330231 2491.0 457.905365 2969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114690 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,4,6-trimethylphenyl)carbonylamino]acetic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C(O)=NCC(=O)O)c(C)c1 INCHI=InChI=1S/C12H15NO3/c1-7-4-8(2)11(9(3)5-7)12(16)13-6-10(14)15/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15) INCHIAUX=CXYAGLHFXXKLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114690 SCANS=12256 83.769234 2233.0 104.283951 3049.0 118.651291 2870.0 119.085762 3065.0 134.707047 2584.0 147.080276 362522.0 153.980026 2989.0 180.372879 2221.0 198.977722 4919.0 215.484451 2277.0 222.111115 2825.0 314.190948 2552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114691 PEPMASS=222.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-(3-nitrophenyl)prop-2-enoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=Cc1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3/b7-6+ INCHIAUX=QZEPRSLOWNHADS-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114691 SCANS=12257 57.718491 2036.0 66.743828 2132.0 69.987602 2061.0 77.038902 2795.0 104.284981 2848.0 105.033684 4959.0 118.041298 33221.0 129.033524 3199.0 130.041458 25528.0 146.036606 22572.0 147.044266 13297.0 148.039352 3086.0 151.964981 3488.0 153.980286 3021.0 157.039383 2832.0 176.034271 553589.0 194.044846 278166.0 198.978317 5190.0 222.075516 24221.0 235.070831 9754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114692 PEPMASS=359.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-((2Z)-3-naphthylprop-2-enoyl)phenyl 2,2-dimethylpropanoate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C(=O)Oc1ccc(C(=O)C=Cc2cccc3ccccc23)cc1 INCHI=InChI=1S/C24H22O3/c1-24(2,3)23(26)27-20-14-11-19(12-15-20)22(25)16-13-18-9-6-8-17-7-4-5-10-21(17)18/h4-16H,1-3H3/b16-13- INCHIAUX=FIVCFHHFTUZUBZ-SSZFMOIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114692 SCANS=12258 51.160252 2665.0 57.0704 104543.0 66.061867 2254.0 73.953201 2767.0 92.376427 2752.0 103.056931 2143.0 104.284569 3008.0 112.094841 2207.0 120.885307 2325.0 121.028343 20419.0 147.043991 19117.0 157.968613 2845.0 181.06485 98030.0 223.042221 2681.0 257.095673 51439.0 275.106415 186902.0 310.988464 3487.0 341.153625 40640.0 355.757538 2444.0 359.163574 597384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114693 PEPMASS=167.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(S)-(-)-Perillic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CC=C(C(=O)O)CC1 INCHI=InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1 INCHIAUX=CDSMSBUVCWHORP-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114693 SCANS=12259 56.965149 20852.0 57.033791 3191.0 61.011021 4029.0 67.054688 31995.0 71.951988 26312.0 73.028679 17155.0 78.469978 3446.0 79.05439 34190.0 81.070122 69316.0 83.049187 11159.0 83.930069 5878.0 84.757317 4648.0 84.959877 5437154.0 85.163132 3715.0 87.044022 11453.0 88.95269 23245.0 93.033577 4242.0 93.069977 63777.0 95.049347 3920.0 95.085663 53598.0 97.064407 14410.0 102.357674 3176.0 102.635063 3210.0 102.948143 18578.0 102.970169 785515.0 105.069893 4325.0 107.04911 5110.0 107.085289 25135.0 111.043953 90430.0 118.942863 6809.0 119.950562 4586.0 120.980721 172753.0 121.10112 206836.0 123.116577 17620.0 125.059731 60230.0 125.964256 47527.0 125.986137 382909.0 131.283371 3002.0 138.991013 10856.0 139.111954 21992.0 140.974854 25666.0 141.015411 4509.0 142.967056 16756.0 143.966629 41386.0 143.996719 356651.0 145.016922 3990.0 149.0961 58553.0 149.132019 4127.0 157.010803 38036.0 162.007202 35138.0 166.954193 10300.0 166.995636 11415.0 167.012665 33696.0 167.027817 5214.0 167.106522 263969.0 182.334198 3202.0 185.00499 11634.0 185.022354 3263.0 192.056808 3066.0 295.311768 2912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114694 PEPMASS=385.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3-nitrophenyl)methylene]-3-(3,4,5-trimethoxyphenyl)isoxazol-5-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2)cc(OC)c1OC INCHI=InChI=1S/C19H16N2O7/c1-25-15-9-12(10-16(26-2)18(15)27-3)17-14(19(22)28-20-17)8-11-5-4-6-13(7-11)21(23)24/h4-10H,1-3H3/b14-8- INCHIAUX=JOKWNBDSGXLXRU-ZSOIEALJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114694 SCANS=12260 52.539021 2448.0 65.885353 2573.0 92.382408 4155.0 98.848259 2277.0 109.064301 2941.0 115.259148 2467.0 139.075012 10245.0 142.309509 2955.0 145.716736 2288.0 152.04631 9982.0 161.034332 34351.0 176.507721 2761.0 195.065002 446698.0 213.623642 2867.0 319.938995 2441.0 344.135864 6091.0 357.104004 3255.0 383.327545 2728.0 385.102325 726574.0 405.558228 2871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114695 PEPMASS=385.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{(2E)-3-[4-(methylethyl)phenyl]prop-2-enoyl}phenyl 4-methylbenzoate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc(C(C)C)cc3)cc2)cc1 INCHI=InChI=1S/C26H24O3/c1-18(2)21-11-6-20(7-12-21)8-17-25(27)22-13-15-24(16-14-22)29-26(28)23-9-4-19(3)5-10-23/h4-18H,1-3H3/b17-8+ INCHIAUX=WNDPUZGRKXXECD-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114695 SCANS=12261 59.00016 2488.0 62.24268 2315.0 65.039093 4457.0 91.054489 12560.0 92.369034 3597.0 94.483582 2773.0 109.06488 4433.0 119.049332 562686.0 198.833908 2344.0 227.468613 2670.0 234.993042 2382.0 265.0867 14038.0 385.179535 555452.0 385.292023 48349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114696 PEPMASS=470.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1Z)-2-(4-chlorophenyl)-2-cyanovinyl]-2-methoxyphenyl 2H,3H-benzo[e]1,4-dio xane-2-carboxylate CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)C1COc2ccccc2O1 INCHI=InChI=1S/C25H18ClNO5/c1-29-23-13-16(12-18(14-27)17-7-9-19(26)10-8-17)6-11-22(23)32-25(28)24-15-30-20-4-2-3-5-21(20)31-24/h2-13,24H,15H2,1H3/b18-12+ INCHIAUX=UJGYSWQBRBNTIA-LDADJPATSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114696 SCANS=12262 67.306236 2360.0 69.514137 2417.0 73.94548 3106.0 77.518593 2489.0 91.530571 2425.0 92.366348 2928.0 113.174408 2343.0 121.112831 2613.0 210.889374 2299.0 212.316544 2886.0 265.96402 3485.0 317.059235 2583.0 470.076324 726491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114697 PEPMASS=311.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,2',3'-Trimethoxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3cccc(OC)c3OC)oc2c1 INCHI=InChI=1S/C18H16O5/c1-20-11-7-8-12-14(19)10-17(23-16(12)9-11)13-5-4-6-15(21-2)18(13)22-3/h4-10H,1-3H3 INCHIAUX=PVWALMCXZUMCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114697 SCANS=12263 52.870579 2263.0 66.766907 2340.0 120.095688 2617.0 129.482422 2733.0 146.961166 97994.0 148.956467 5018.0 174.956039 705454.0 183.012466 3361.0 242.943268 94324.0 274.879944 3260.0 281.045288 215569.0 292.893707 10606.0 296.068787 53424.0 311.09259 629595.0 311.167786 341073.0 311.222168 15643.0 411.604279 2683.0 423.95108 3279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114698 PEPMASS=189.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HEPTANOIC ACID CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(=O)O INCHI=InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) INCHIAUX=MNWFXJYAOYHMED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114698 SCANS=12264 50.306389 1999.0 54.417 1991.0 69.190697 2057.0 73.986343 2191.0 89.067543 1954.0 96.994339 2021.0 104.330109 2621.0 112.786926 2426.0 127.112633 3650.0 136.180084 2201.0 145.880707 2499.0 159.860168 2522.0 171.102707 504515.0 189.096466 2332.0 205.212921 2588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114700 PEPMASS=269.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Diethylstilbestrol, mixture of cis and trans CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17- INCHIAUX=RGLYKWWBQGJZGM-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114700 SCANS=12266 60.386391 2347.0 73.941017 2699.0 81.070053 2612.0 92.361473 3002.0 107.049042 177487.0 107.057381 5692.0 108.052132 3228.0 121.064697 93295.0 133.064377 9494.0 135.080353 451337.0 145.064087 3854.0 146.06778 10765.0 175.112076 16598.0 199.075195 194168.0 208.256775 2372.0 227.105942 3192.0 239.106033 3671.0 240.109406 29601.0 251.200165 9205.0 269.151794 110479.0 269.265411 4478.0 273.982727 2396.0 278.217438 2816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114701 PEPMASS=267.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Diethylstilbestrol, mixture of cis and trans CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17- INCHIAUX=RGLYKWWBQGJZGM-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114701 SCANS=12267 73.958794 1973.0 84.588707 2181.0 93.034233 10717.0 104.292084 2568.0 121.152061 2586.0 171.558319 2598.0 198.886566 3832.0 215.201248 2990.0 223.073944 9178.0 237.092514 14763.0 238.100143 9163.0 240.224609 2282.0 251.107315 22445.0 267.139069 699528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114702 PEPMASS=313.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Diethylstilbestrol, mixture of cis and trans CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17- INCHIAUX=RGLYKWWBQGJZGM-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114702 SCANS=12268 62.85656 2740.0 74.643768 2227.0 82.403648 3187.0 99.769836 2387.0 100.997414 2163.0 103.321037 2009.0 104.290649 3174.0 105.483177 2008.0 113.001007 2067.0 134.526794 2070.0 135.795563 2315.0 146.961929 2703.0 157.978027 2201.0 161.471832 2208.0 174.956253 3854.0 176.960754 10737.0 267.138885 20798.0 275.466797 2447.0 312.911224 9723.0 313.109192 2722.0 313.146912 3291.0 313.240601 21451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114703 PEPMASS=432.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(14S,16S,1R,2R,13R)-3-(adamantanylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1 .0<2,14>.0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C27H29NO4/c29-24-21-19-6-5-17-3-1-2-4-18(17)28(19)23(22(21)20-13-31-26(24)32-20)25(30)27-10-14-7-15(11-27)9-16(8-14)12-27/h1-6,14-16,19-23,26H,7-13H2/t14?,15?,16?,19-,20?,21-,22-,23?,26?,27?/m1/s1 INCHIAUX=XXTVWAHGGFLWMY-XDMGVSDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114703 SCANS=12269 56.59903 2405.0 56.847099 2334.0 75.600403 2732.0 88.946327 2692.0 92.379547 2649.0 104.291451 3184.0 131.327866 2579.0 135.116531 131443.0 149.106613 2588.0 153.635544 2928.0 163.959335 2203.0 203.930176 2529.0 216.521378 2816.0 223.062912 13045.0 224.070175 221492.0 227.058212 2946.0 233.153244 4262.0 238.085831 94846.0 254.080688 157646.0 404.22348 9849.0 432.215881 574621.0 442.599609 3177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114704 PEPMASS=418.175 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{(1E)-2-[(1-phenyl(1,2,3,4-tetraazol-5-yl))amino]-2-azavinyl}-2-(8-{(1E)-2-[ (1-phenyl(1,2,3,4-tetraazol-5-yl))amino]-2-azavinyl}-1,6,7-trihydroxy-3-methyl -5-(methylethyl)(2-naphthyl))-3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:102040" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NN=c3nn[nH]n3-c3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NN=c3nn[nH]n3-c3ccccc3)c2c1O INCHI=InChI=1S/C44H42N12O6/c1-21(2)31-27-17-23(5)33(39(59)35(27)29(37(57)41(31)61)19-45-47-43-49-51-53-55(43)25-13-9-7-10-14-25)34-24(6)18-28-32(22(3)4)42(62)38(58)30(36(28)40(34)60)20-46-48-44-50-52-54-56(44)26-15-11-8-12-16-26/h7-22,57-62H,1-6H3,(H,47,49,53)(H,48,50,54)/b45-19+,46-20+ INCHIAUX=RYODZVHPFSQMTL-DKFPTVNJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114704 SCANS=12270 73.959503 2483.0 85.629494 2478.0 87.471481 2165.0 92.049454 5902.0 92.387383 2962.0 93.05722 11862.0 104.04937 4674.0 105.044594 15320.0 118.043343 2450.0 119.051407 3956.0 119.06028 79170.0 119.473549 2372.0 132.055435 58425.0 133.062851 15067.0 134.070892 15607.0 136.0867 3870.0 149.082047 14233.0 177.088043 147658.0 181.551971 2310.0 242.092758 4307.0 243.106033 10361.0 244.117645 4633.0 250.606171 13946.0 251.619049 19963.0 258.112244 4491.0 259.119415 3728.0 308.623749 4334.0 316.130066 10753.0 317.142334 7672.0 322.132568 3771.0 324.64566 17030.0 338.644287 3043.0 357.555511 3031.0 377.108643 3459.0 482.167206 5250.0 483.180267 40993.0 484.184021 9622.0 485.198242 19385.0 495.190033 4180.0 500.207367 37158.0 501.210663 3350.0 631.249634 5363.0 632.247803 3309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114705 PEPMASS=833.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{(1E)-2-[(1-phenyl(1,2,3,4-tetraazol-5-yl))amino]-2-azavinyl}-2-(8-{(1E)-2-[ (1-phenyl(1,2,3,4-tetraazol-5-yl))amino]-2-azavinyl}-1,6,7-trihydroxy-3-methyl -5-(methylethyl)(2-naphthyl))-3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NN=c3nn[nH]n3-c3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NN=c3nn[nH]n3-c3ccccc3)c2c1O INCHI=InChI=1S/C44H42N12O6/c1-21(2)31-27-17-23(5)33(39(59)35(27)29(37(57)41(31)61)19-45-47-43-49-51-53-55(43)25-13-9-7-10-14-25)34-24(6)18-28-32(22(3)4)42(62)38(58)30(36(28)40(34)60)20-46-48-44-50-52-54-56(44)26-15-11-8-12-16-26/h7-22,57-62H,1-6H3,(H,47,49,53)(H,48,50,54)/b45-19+,46-20+ INCHIAUX=RYODZVHPFSQMTL-DKFPTVNJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114705 SCANS=12271 66.750366 4273.0 73.962753 4586.0 112.985657 6143.0 117.04586 37714.0 153.740036 3334.0 160.062729 16372.0 226.083542 3771.0 254.083664 7085.0 255.090027 20715.0 256.099426 12384.0 389.157715 6493.0 470.177856 5320.0 476.271423 4820.0 483.179871 14276.0 485.199524 5012.0 495.169464 19866.0 496.176178 48829.0 498.193146 39673.0 511.186798 20943.0 657.249451 50625.0 672.258972 8438.0 833.328491 94606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114706 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3'-Trihydroxyflavone CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-7-10(17)4-5-12(11)20-15/h1-7,16-17,19H INCHIAUX=LRMWPUURCIXKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114706 SCANS=12272 54.92514 2159.0 62.15382 2160.0 62.165699 2026.0 64.027443 2550.0 67.25972 2034.0 82.394463 3274.0 104.281982 2741.0 112.77655 2322.0 121.02877 22274.0 136.209625 2909.0 149.023087 2304.0 197.060883 2289.0 202.52356 2383.0 210.951233 9432.0 228.959839 4958.0 271.060028 712197.0 271.149963 13189.0 288.928314 2884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114707 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,3'-Trihydroxyflavone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-7-10(17)4-5-12(11)20-15/h1-7,16-17,19H INCHIAUX=LRMWPUURCIXKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114707 SCANS=12273 55.52219 1905.0 55.665451 2386.0 58.26371 2059.0 66.746407 2237.0 73.956863 2497.0 82.401817 2393.0 117.281929 1975.0 118.656227 2555.0 118.66481 2013.0 143.8685 2329.0 162.638046 3474.0 164.076096 2219.0 169.065781 11794.0 171.045044 5507.0 172.885483 3126.0 185.061951 2732.0 195.045197 8780.0 196.053818 5496.0 196.10611 2472.0 197.061111 13704.0 200.880875 20684.0 211.039337 8866.0 213.056091 29109.0 215.499832 2831.0 223.039841 43294.0 224.047699 9672.0 225.056671 3954.0 239.035583 2466.0 240.043198 5201.0 241.050354 24550.0 246.50235 2098.0 269.045624 664721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114708 PEPMASS=351.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-1-benzyl-1,3-dihydropyrimidine-2 ,4,6-trione CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1Cc1ccccc1 INCHI=InChI=1S/C19H14N2O5/c22-17-14(8-13-6-7-15-16(9-13)26-11-25-15)18(23)21(19(24)20-17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,22,24)/b14-8+ INCHIAUX=AIQAOCWPVYYIGL-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114708 SCANS=12274 66.182503 2218.0 66.735573 2547.0 73.601059 2215.0 75.059418 2684.0 81.670174 2614.0 81.740013 2227.0 102.549873 2150.0 104.27549 2968.0 116.438988 2236.0 351.094543 1204695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114709 PEPMASS=350.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST007035 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2c(c(=O)n(C)c1=O)C1(C(O)=Nc3ccccc31)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H13N5O4/c1-21-13(23)11-14(22(2)16(21)25)26-12(19)9(7-18)17(11)8-5-3-4-6-10(8)20-15(17)24/h3-6H,19H2,1-2H3,(H,20,24) INCHIAUX=NWAXQIGOONAAQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114709 SCANS=12275 57.97052 2234.0 60.541889 2180.0 65.014183 212532.0 86.617767 2141.0 104.288918 3017.0 108.911751 2601.0 136.217987 2590.0 146.989883 2347.0 157.985306 2527.0 170.025253 23134.0 171.05751 2749.0 199.051544 29626.0 227.047836 5054.0 256.072998 64716.0 284.068085 323909.0 325.360229 2866.0 350.021698 13802.0 350.087524 51917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114710 PEPMASS=405.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="14-(hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-en- 5-yl acetate CollisionEnergy:102040" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)O)CCC32)C1 INCHI=InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,14,17-21,24H,6-13H2,1-4H3 INCHIAUX=KXWWWRVUYQUXMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114710 SCANS=12276 53.01403 2432.0 64.977631 10398.0 66.738579 3113.0 73.947937 2664.0 121.147827 2467.0 136.20517 3185.0 157.963989 2443.0 187.072815 66004.0 200.951691 15532.0 203.068817 3307.0 205.083618 2997.0 220.069489 12917.0 237.054718 10279.0 362.418823 2382.0 405.112976 74248.0 405.175842 42668.0 405.242279 637700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114711 PEPMASS=791.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-3-[4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodophenyl]propanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(I)cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)cc1I INCHI=InChI=1S/C16H13I4NO4/c1-24-14-11(19)5-8(6-12(14)20)25-15-9(17)2-7(3-10(15)18)4-13(21)16(22)23/h2-3,5-6,13H,4,21H2,1H3,(H,22,23) INCHIAUX=CTRBRDHEPJCPON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114711 SCANS=12277 58.23333 3293.0 61.609489 2885.0 66.750549 4461.0 73.96386 3543.0 75.500076 3287.0 76.812592 3320.0 88.039413 26538.0 104.30191 4872.0 149.758148 4047.0 158.001907 3008.0 159.772095 3296.0 197.060074 3721.0 220.674454 3334.0 250.332565 4336.0 266.996368 4131.0 273.972351 13014.0 309.949646 4682.0 322.954926 3524.0 323.964264 26978.0 330.272644 3141.0 337.944611 5033.0 363.983307 4771.0 364.991974 6870.0 379.951385 4725.0 617.79071 3549.0 633.765503 12920.0 745.550232 4815.0 745.70343 131890.0 791.709595 313403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114712 PEPMASS=789.695 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-3-[4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodophenyl]propanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(I)cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)cc1I INCHI=InChI=1S/C16H13I4NO4/c1-24-14-11(19)5-8(6-12(14)20)25-15-9(17)2-7(3-10(15)18)4-13(21)16(22)23/h2-3,5-6,13H,4,21H2,1H3,(H,22,23) INCHIAUX=CTRBRDHEPJCPON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114712 SCANS=12278 66.754913 4624.0 82.095177 2832.0 87.953941 3581.0 92.394547 3659.0 124.145172 3736.0 126.904831 192447.0 157.998764 3877.0 168.005508 3788.0 169.703888 4297.0 312.73877 3790.0 789.691345 24707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114713 PEPMASS=291.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-4-(4-ethylphenyl)-7-hydroxy-4H-chromene-3-carbonitrile CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1 INCHI=InChI=1S/C18H16N2O2/c1-2-11-3-5-12(6-4-11)17-14-8-7-13(21)9-16(14)22-18(20)15(17)10-19/h3-9,17,21H,2,20H2,1H3 INCHIAUX=QLNOPUGHMYGZAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114713 SCANS=12279 64.771896 2376.0 65.014214 26758.0 70.456833 2136.0 82.41021 2649.0 91.851562 2243.0 92.061943 2330.0 92.389549 3291.0 104.297623 2368.0 154.993088 4516.0 158.0242 3242.0 185.035889 9036.0 204.988876 14724.0 221.09726 12335.0 225.091324 34128.0 242.985687 5587.0 246.093079 2906.0 246.980026 3524.0 247.099869 4612.0 248.106827 2864.0 270.981049 41901.0 290.987549 39031.0 291.113892 563969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114714 PEPMASS=315.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(2S,1R)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol CollisionEnergy:102040" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1 INCHI=InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+ INCHIAUX=PBBGSZCBWVPOOL-HDICACEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114714 SCANS=12280 51.26199 2134.0 68.810249 2529.0 68.995171 3938.0 73.951874 2247.0 82.407661 2083.0 112.985092 9194.0 113.47625 2260.0 118.99144 2709.0 130.354935 2266.0 178.947693 4581.0 191.569427 2156.0 197.89769 2337.0 208.34523 7785.0 266.984131 11653.0 269.156403 15687.0 294.9823 20297.0 303.237152 3362.0 309.853699 2462.0 314.969574 138585.0 315.251068 2682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114715 PEPMASS=296.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(3-nitro-2H-chromen-2-yl)-2H-benzo[d]1,3-dioxolane CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])C1=Cc2ccccc2OC1c1ccc2c(c1)OCO2 INCHI=InChI=1S/C16H11NO5/c18-17(19)12-7-10-3-1-2-4-13(10)22-16(12)11-5-6-14-15(8-11)21-9-20-14/h1-8,16H,9H2 INCHIAUX=MNOXMLFPCBCFJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114715 SCANS=12281 79.510788 2560.0 90.343674 2199.0 91.01902 4027.0 93.034439 17739.0 98.587387 2150.0 106.647797 2317.0 108.02182 5134.0 109.029663 13094.0 121.02951 20620.0 136.219482 2336.0 146.024826 4798.0 147.032196 3168.0 158.024353 17850.0 165.019272 93818.0 167.049347 2179.0 176.036133 2855.0 180.663315 2693.0 211.040009 3576.0 218.660934 2247.0 223.102234 2424.0 227.967392 4260.0 241.050766 41189.0 279.053894 11557.0 296.056885 9168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114716 PEPMASS=214.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,6-dichlorophenyl)prop-2-enoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+ INCHIAUX=OIPVGRCXMFBNAN-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114716 SCANS=12282 54.622791 2121.0 60.550652 3229.0 135.924591 2082.0 144.961716 244194.0 146.961258 2576.0 170.977615 73727.0 214.967819 88973.0 214.990936 3558.0 215.010391 78432.0 215.164444 3451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114717 PEPMASS=327.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-amino-5-(3-fluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3-dihydro-5H-pyrano[2,3-d] pyrimidine-6-carbonitrile CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2c(c(=O)n(C)c1=O)C(c1cccc(F)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H13FN4O3/c1-20-14(22)12-11(8-4-3-5-9(17)6-8)10(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3 INCHIAUX=NYPLNLPOGVPRIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114717 SCANS=12283 51.818069 2248.0 65.014076 290086.0 79.820572 2297.0 82.405563 2702.0 88.338707 2052.0 92.385971 2966.0 98.60289 2407.0 102.949471 3268.0 110.620262 2412.0 128.743484 2393.0 146.939056 14847.0 170.281586 3068.0 190.928711 16614.0 242.986465 26938.0 251.467316 2012.0 262.993347 4322.0 327.088928 13628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114718 PEPMASS=396.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dichlorophenyl 2-(4-methyl-2-oxochromen-7-yloxy)acetate CollisionEnergy:102040" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OCC(=O)Oc3ccc(Cl)c(Cl)c3)ccc12 INCHI=InChI=1S/C18H12Cl2O5/c1-10-6-17(21)25-16-8-11(2-4-13(10)16)23-9-18(22)24-12-3-5-14(19)15(20)7-12/h2-8H,9H2,1H3 INCHIAUX=JRQWNGYLRFVXRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114718 SCANS=12284 69.841209 2066.0 118.665627 2516.0 126.769989 2360.0 136.221024 2352.0 138.052338 101278.0 151.427078 2804.0 188.026062 2530.0 219.345322 2440.0 244.547699 2499.0 255.001892 5146.0 298.991943 32983.0 396.043671 285607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114719 PEPMASS=287.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=shikonin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O INCHI=InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1 INCHIAUX=NEZONWMXZKDMKF-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114719 SCANS=12285 54.409439 2322.0 60.54089 2323.0 87.759666 2012.0 92.382607 2548.0 117.015503 2718.0 136.220551 2798.0 147.161362 2484.0 190.026596 9477.0 218.022293 557831.0 287.092651 71233.0 287.129059 2969.0 287.167664 8837.0 287.228424 2741.0 398.281311 2456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114720 PEPMASS=179.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-Methoxyphenyl)propionic acid, 98% CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCC(=O)O)cc1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114720 SCANS=12286 73.64061 2290.0 73.645729 2080.0 73.947533 2868.0 74.738853 2070.0 77.531517 2097.0 79.957237 3258.0 82.396103 2034.0 88.011673 2200.0 90.998177 33805.0 91.423943 2205.0 91.536423 2381.0 92.373863 2674.0 106.653839 2029.0 111.008621 2939.0 118.872414 2154.0 121.196114 1930.0 122.959137 20825.0 132.601791 2533.0 134.988068 134654.0 135.044388 2434.0 150.954117 161912.0 178.950119 15046.0 178.977921 33647.0 179.071564 110106.0 179.108673 3075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114721 PEPMASS=330.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,1R,5R)-5-methyl-2-(methylethyl)cyclohexyl 1-((1R)-1-phenylethyl)(2S)azirid ine-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC(C(C)C)C(OC(=O)C2CN2C(C)c2ccccc2)C1 INCHI=InChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19+,20-,22?/m1/s1 INCHIAUX=BLLGOPLLCDRJQD-OOYAWMOSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114721 SCANS=12287 53.03912 14366.0 55.054722 57457.0 57.070358 53298.0 59.930779 3838.0 69.070328 50912.0 70.02916 37533.0 77.038933 4651.0 77.945396 2679.0 78.391922 3089.0 79.054497 74218.0 81.070122 17199.0 83.085777 250966.0 88.039513 978213.0 95.049187 3745.0 97.101158 32873.0 98.984207 3665.0 103.054199 48646.0 105.069893 3188183.0 139.148285 4306.0 168.333145 2450.0 192.101715 493960.0 224.865311 3306.0 226.179031 4321.0 266.951508 2708.0 274.075287 3056.0 330.242157 58688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114722 PEPMASS=352.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,1R,5R)-5-methyl-2-(methylethyl)cyclohexyl 1-((1R)-1-phenylethyl)(2S)azirid ine-2-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC(C(C)C)C(OC(=O)C2CN2C(C)c2ccccc2)C1 INCHI=InChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19+,20-,22?/m1/s1 INCHIAUX=BLLGOPLLCDRJQD-OOYAWMOSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114722 SCANS=12288 55.054649 3950.0 57.070469 2985.0 59.031761 4939.0 61.01091 4525.0 69.07045 5025.0 73.04705 3495.0 75.026283 3136.0 77.042236 9999.0 79.02121 3392.0 83.085739 15491.0 91.057281 5769.0 93.036659 17238.0 97.101288 4444.0 98.554733 2603.0 100.057327 3208.0 103.054367 3257.0 105.069946 59232.0 110.021301 153517.0 158.093826 16779.0 160.047302 2757.0 170.094269 5596.0 186.088669 22007.0 188.104553 78160.0 214.083847 1539452.0 255.110001 14121.0 329.323914 6588.0 338.811554 3059.0 352.224518 1071823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114723 PEPMASS=350.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-butylphenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C22H23NO3/c1-2-3-6-16-9-11-18(12-10-16)23-14-13-20(24)19-15-17-7-4-5-8-21(17)26-22(19)25/h4-5,7-12,15,23H,2-3,6,13-14H2,1H3 INCHIAUX=FYZXDJBVKBXHDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114723 SCANS=12289 55.158112 3300.0 55.349781 3237.0 57.070229 18196.0 57.882759 2948.0 66.046509 4435.0 70.443413 3933.0 72.416763 3106.0 73.952347 4218.0 79.054489 15909.0 89.038681 6304.0 90.550468 3065.0 91.054237 75862.0 92.062111 21728.0 93.069931 8048.0 103.054077 147741.0 106.065048 211530.0 107.049263 6171.0 115.05407 8256.0 117.069923 7613.0 117.870171 3937.0 118.064774 70640.0 119.07283 1106552.0 120.080803 48232.0 130.065689 3589.0 132.080734 5779.0 133.088364 19958.0 133.100113 4464.0 143.048645 13245.0 144.080597 18170.0 145.064423 6598.0 147.043762 150991.0 150.127548 4593.0 157.064728 15411.0 161.592316 3927.0 162.127518 10448035.0 163.131042 46349.0 171.043808 118453.0 173.059769 22453.0 183.043533 7364.0 186.126968 18764.0 189.054398 189154.0 191.033615 193391.0 192.037277 17149.0 196.075317 4319.0 201.054352 132966.0 202.057159 7589.0 274.699158 3474.0 275.091614 3553.0 307.116333 8023.0 311.450226 3372.0 332.163483 154226.0 350.173676 250327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114724 PEPMASS=372.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-butylphenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C22H23NO3/c1-2-3-6-16-9-11-18(12-10-16)23-14-13-20(24)19-15-17-7-4-5-8-21(17)26-22(19)25/h4-5,7-12,15,23H,2-3,6,13-14H2,1H3 INCHIAUX=FYZXDJBVKBXHDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114724 SCANS=12290 57.706379 2607.0 77.115959 3166.0 81.078003 3364.0 91.054222 6554.0 109.657898 2693.0 119.04953 10665.0 119.072357 3093.0 120.650223 2769.0 129.878113 2931.0 151.075485 7208.0 157.971161 4407.0 162.113525 3782.0 162.127243 28568.0 184.109741 4754.0 197.020691 193296.0 211.03627 3211970.0 211.831543 4300.0 215.03067 3562.0 223.036331 44994.0 224.388947 3151.0 229.047592 22502.0 238.047409 13175.0 252.063156 80712.0 266.114685 17025.0 354.145813 29656.0 372.156403 2436697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114725 PEPMASS=348.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-butylphenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C22H23NO3/c1-2-3-6-16-9-11-18(12-10-16)23-14-13-20(24)19-15-17-7-4-5-8-21(17)26-22(19)25/h4-5,7-12,15,23H,2-3,6,13-14H2,1H3 INCHIAUX=FYZXDJBVKBXHDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114725 SCANS=12291 59.821301 2257.0 62.02422 2252.0 70.519867 2123.0 79.50296 2500.0 82.414886 2433.0 93.03463 3490.0 100.056778 2313.0 103.686569 2565.0 104.306458 3230.0 111.223732 2115.0 115.055397 2901.0 117.034599 79830.0 119.050163 63537.0 119.058823 3089.0 129.071503 4975.0 131.05098 2745.0 136.234451 3523.0 143.050705 12621.0 145.029495 22862.0 145.066299 19002.0 148.113281 199301.0 165.970398 2350.0 171.045486 19375.0 173.06076 47690.0 187.040146 82372.0 192.103546 18130.0 199.039673 21939.0 200.048157 3644.0 202.123428 10897.0 208.736435 7184.0 270.081024 2587.0 294.002716 3172.0 347.98233 2774.0 348.160217 32213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114726 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,4'-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)cccc3o2)cc1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-6-11(7-9-12)16-10-13(18)17-14(20-2)4-3-5-15(17)21-16/h3-10H,1-2H3 INCHIAUX=LUCPCQIWHDVLMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114726 SCANS=12292 55.018379 11637.0 62.07056 6201.0 66.046806 8640.0 68.997688 15853.0 79.018257 80749.0 79.054649 39995.0 89.039108 13756.0 90.046661 14406.0 91.054657 10605.0 92.025887 57248.0 92.361267 9191.0 93.033737 49299.0 94.041573 11419.0 95.049171 107529.0 103.0541 32626.0 105.069931 295868.0 106.041359 15634.0 107.012711 238465.0 107.02047 12963.0 108.020638 150105.0 108.028397 7973.0 108.056892 56360.0 115.054314 97363.0 118.041397 3827307.0 119.014343 6477.0 120.020653 44017.0 120.862282 7801.0 121.028687 11354.0 121.065086 42154.0 122.036308 2097150.0 123.043823 11137.0 125.060173 9277.0 131.048889 62128.0 132.05722 27079.0 133.064972 41420.0 135.044098 175583.0 137.023514 9376.0 137.060303 9572.0 138.031631 24424.0 139.039368 10345.0 145.029129 56912.0 148.051346 10815.0 150.031296 827540.0 151.039047 1376940.0 159.043076 45791.0 165.069809 11054.0 168.041809 6227226.0 169.049362 111042.0 169.065292 48296.0 172.088852 13585.0 176.063446 6961.0 181.064987 42920.0 183.079865 8770.0 194.072556 8835.0 195.080215 12980.0 197.059402 104091.0 208.051514 43589.0 209.059784 40805.0 211.07486 152146.0 212.083817 26395.0 214.062714 28060.0 222.066086 10568.0 223.07579 26880.0 224.082581 42741.0 225.02916 12989.0 225.054581 367827.0 226.064545 48637.0 236.04715 97724.0 237.054703 42985.0 239.070984 121359.0 240.077988 4803183.0 249.054337 12700.0 250.062561 27052.0 251.070175 9122887.0 252.042007 44720.0 253.047852 26865.0 255.101349 188852.0 267.065125 5727883.0 268.072845 10148511.0 282.08786 8266.0 283.096313 27769346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114727 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,4'-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)cccc3o2)cc1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-6-11(7-9-12)16-10-13(18)17-14(20-2)4-3-5-15(17)21-16/h3-10H,1-2H3 INCHIAUX=LUCPCQIWHDVLMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114727 SCANS=12293 51.753139 2510.0 55.153801 2406.0 85.011353 2411.0 124.569443 2773.0 160.647903 2608.0 211.631256 2508.0 253.017807 5367.0 271.027985 31389.0 282.018219 2712.0 290.052582 3267.0 299.0224 15807.0 300.029572 36008.0 305.078278 2080838.0 318.039276 10168.0 323.088776 83655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114728 PEPMASS=293.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-phenyl-2-(2-1,2,3,4-tetrahydroisoquinolyl)-1,3-thiazole CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1 INCHI=InChI=1S/C18H16N2S/c1-2-7-15(8-3-1)17-13-21-18(19-17)20-11-10-14-6-4-5-9-16(14)12-20/h1-9,13H,10-12H2 INCHIAUX=CDDCAFVGKIIDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114728 SCANS=12294 73.319679 3721.0 73.97229 3238.0 79.05439 17185.0 86.005989 5831.0 91.054253 106124.0 99.001099 16801.0 103.054008 22513.0 104.049461 14067.0 104.310066 3951.0 105.069748 422590.0 115.054031 150280.0 117.069672 506057.0 118.064651 11382.0 118.683517 3831.0 121.522377 2737.0 123.026192 6181.0 130.064987 14952.0 131.060104 12650.0 132.080307 24422.0 133.088333 3602.0 134.018204 139686.0 134.096283 11752.0 135.026047 194690.0 142.064636 4735.0 143.073318 3407.0 144.080414 16762.0 147.026154 33330.0 148.021484 36778.0 149.042374 3328.0 150.036789 41661.0 156.080627 10643.0 157.088226 6038.0 158.084457 3668.0 159.091339 16880.0 160.021179 29706.0 160.075989 4330.0 162.036804 105867.0 174.036499 13130.0 175.031967 63696.0 176.039688 19869.0 177.04776 68862.0 189.047745 2982607.0 201.047623 133958.0 245.1082 4752.0 247.122375 5703.0 249.059784 26385.0 251.075287 15198.0 259.122101 19798.0 260.130615 6442.0 263.075714 5470.0 264.083435 337264.0 276.08313 40199.0 278.085846 5006.0 291.09433 72319.0 292.100433 3379.0 293.109863 3357219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114729 PEPMASS=292.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-phenyl-2-(2-1,2,3,4-tetrahydroisoquinolyl)-1,3-thiazole CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1 INCHI=InChI=1S/C18H16N2S/c1-2-7-15(8-3-1)17-13-21-18(19-17)20-11-10-14-6-4-5-9-16(14)12-20/h1-9,13H,10-12H2 INCHIAUX=CDDCAFVGKIIDPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114729 SCANS=12295 52.099529 1981.0 62.761311 2104.0 62.917992 2124.0 91.054176 12318.0 99.915108 2116.0 102.046288 96726.0 104.314781 2405.0 105.069481 8841.0 111.143509 2364.0 115.054039 46628.0 116.056778 19535.0 117.069733 167172.0 118.077164 4816.0 130.064621 17665.0 131.069305 16063.0 132.080658 12564.0 132.375473 2817.0 134.018158 34004.0 135.025055 12309.0 136.254028 2774.0 142.065735 2719.0 148.021881 3539.0 149.024414 2685.0 160.075348 8511.0 161.07843 10757.0 162.036926 35997.0 175.032089 11862.0 176.01619 12376.0 176.039932 36986.0 177.044098 20622.0 189.04776 69410.0 198.631927 2581.0 230.09697 3527.0 233.971054 4407.0 259.122253 17907.0 264.083649 5783.0 275.075592 91978.0 277.076691 22757.0 291.094391 66873.0 292.098511 291523.0 293.10968 95185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114730 PEPMASS=344.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCn1c(=O)c(C(O)=Nc2nccs2)c(O)c2ccccc21 INCHI=InChI=1S/C17H17N3O3S/c1-2-3-9-20-12-7-5-4-6-11(12)14(21)13(16(20)23)15(22)19-17-18-8-10-24-17/h4-8,10,21H,2-3,9H2,1H3,(H,18,19,22) INCHIAUX=DREFYWNZLFMCLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114730 SCANS=12296 55.054821 442987.0 56.741741 284508.0 57.070351 7251064.0 57.987671 2881451.0 58.995461 22953768.0 59.990799 1448615.0 63.815479 270926.0 68.997673 2000800.0 74.006264 11662482.0 82.404137 363448.0 92.049568 6224455.0 100.021538 392788.0 101.016808 1093237504.0 101.282898 448964.0 120.044327 41547552.0 126.996033 10238421.0 130.028854 376912.0 132.044495 619492.0 136.217758 338388.0 144.04483 1301709.0 162.054901 15616156.0 170.023788 1240130.0 174.054962 570195.0 174.089554 338482.0 174.600296 369018.0 176.106705 557890.0 187.049957 1308683.0 188.034042 31569960.0 190.049591 9781647.0 202.049316 619041.0 206.044601 73625696.0 209.099518 1124947.0 218.117676 14266416.0 230.49855 319811.0 235.760056 309710.0 243.111633 573961.0 244.096451 30118852.0 262.107056 57841216.0 270.032806 409075.0 326.097137 409332.0 344.105865 499624928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114731 PEPMASS=342.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCn1c(=O)c(C(O)=Nc2nccs2)c(O)c2ccccc21 INCHI=InChI=1S/C17H17N3O3S/c1-2-3-9-20-12-7-5-4-6-11(12)14(21)13(16(20)23)15(22)19-17-18-8-10-24-17/h4-8,10,21H,2-3,9H2,1H3,(H,18,19,22) INCHIAUX=DREFYWNZLFMCLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114731 SCANS=12297 57.975288 12300.0 60.554008 2403.0 65.014107 107297.0 70.983093 4042.0 71.990967 36327.0 75.861328 2435.0 82.173767 2746.0 92.395859 2581.0 99.002213 551244.0 128.752579 2325.0 159.033569 3994.0 160.040512 592079.0 205.038147 3517.0 216.103088 1016855.0 304.957245 2329.0 342.091644 488121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114732 PEPMASS=366.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1-butyl-4-hydroxy-2-oxo(3-hydroquinolyl))-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCn1c(=O)c(C(O)=Nc2nccs2)c(O)c2ccccc21 INCHI=InChI=1S/C17H17N3O3S/c1-2-3-9-20-12-7-5-4-6-11(12)14(21)13(16(20)23)15(22)19-17-18-8-10-24-17/h4-8,10,21H,2-3,9H2,1H3,(H,18,19,22) INCHIAUX=DREFYWNZLFMCLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114732 SCANS=12298 56.721661 2039.0 82.400551 2620.0 104.29184 2678.0 118.658913 3513.0 122.998703 93172.0 136.213486 2977.0 136.835083 2581.0 151.506973 2630.0 240.098694 24615.0 266.078522 52137.0 284.088989 368730.0 307.105042 17937.0 325.116577 5383.0 366.087891 648882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114733 PEPMASS=366.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[4-(cyclopentylamino)quinazolin-2-yl]piperazinyl cyclopropyl ketone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1)N1CCN(c2nc3ccccc3c(=NC3CCCC3)[nH]2)CC1 INCHI=InChI=1S/C21H27N5O/c27-20(15-9-10-15)25-11-13-26(14-12-25)21-23-18-8-4-3-7-17(18)19(24-21)22-16-5-1-2-6-16/h3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,22,23,24) INCHIAUX=KTYYYOGHINRVAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114733 SCANS=12299 53.002689 26887.0 56.049938 33586.0 63.628349 5528.0 63.631481 5795.0 67.054649 42160.0 68.049667 54666.0 69.033829 5411179.0 69.070198 143976.0 70.06543 961442.0 71.060753 8164.0 78.589706 4933.0 79.05423 8347.0 82.065277 10698.0 82.396896 5810.0 84.081001 8146.0 87.09185 35003.0 94.06517 61772.0 95.049202 19282.0 96.080788 40092.0 112.075577 1413155.0 119.060158 23348.0 120.080147 11660.0 121.075951 5724.0 131.06012 76671.0 137.106873 57912.0 138.091125 486575.0 143.060577 8355.0 144.05542 309456.0 145.075653 150326.0 146.071289 24388.0 160.073502 14828.0 160.08699 53950.0 161.08194 2081830.0 162.065903 72403.0 170.070847 52767.0 173.082291 109951.0 185.081757 339770.0 186.436325 7400.0 187.097519 9086712.0 187.761612 7226.0 188.117325 11760.0 196.086533 25919.0 198.089355 8885.0 199.097961 22044.0 200.093094 40391.0 211.097107 79016.0 213.113098 658318.0 214.108566 10051.0 228.124008 206431.0 228.14743 13343.0 229.144379 2631970.0 230.139557 3066473.0 236.093323 24095.0 237.114777 64296.0 241.144257 129099.0 253.144608 89361.0 255.159836 4941843.0 256.117188 10767.0 263.126465 8232.0 264.123688 8103.0 268.15448 8779.0 269.165222 8217.0 279.160187 21297.0 280.154175 165172.0 281.175385 161021.0 282.170624 34051.0 296.186035 398216.0 297.168945 11974.0 298.167847 468498.0 298.201752 7992599.0 323.187561 51255.0 324.184387 6092.0 332.186157 6707.0 348.217529 597520.0 364.212036 20806.0 364.418732 30050.0 366.228058 19987820.0 368.048035 24694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114734 PEPMASS=388.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[4-(cyclopentylamino)quinazolin-2-yl]piperazinyl cyclopropyl ketone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1)N1CCN(c2nc3ccccc3c(=NC3CCCC3)[nH]2)CC1 INCHI=InChI=1S/C21H27N5O/c27-20(15-9-10-15)25-11-13-26(14-12-25)21-23-18-8-4-3-7-17(18)19(24-21)22-16-5-1-2-6-16/h3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,22,23,24) INCHIAUX=KTYYYOGHINRVAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114734 SCANS=12300 52.05735 2447.0 66.923538 2409.0 73.964653 3068.0 82.406258 2349.0 82.411499 3287.0 123.353157 3180.0 125.069656 2185.0 214.114807 2550.0 314.397949 2547.0 317.336761 2334.0 388.210022 1359548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114735 PEPMASS=400.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[4-(cyclopentylamino)quinazolin-2-yl]piperazinyl cyclopropyl ketone CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1)N1CCN(c2nc3ccccc3c(=NC3CCCC3)[nH]2)CC1 INCHI=InChI=1S/C21H27N5O/c27-20(15-9-10-15)25-11-13-26(14-12-25)21-23-18-8-4-3-7-17(18)19(24-21)22-16-5-1-2-6-16/h3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,22,23,24) INCHIAUX=KTYYYOGHINRVAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114735 SCANS=12301 50.615971 2265.0 60.555111 2065.0 64.93058 2137.0 66.76226 2337.0 84.045036 3742.0 104.31778 3209.0 112.006042 2246.0 118.689621 3753.0 130.970276 2267.0 136.252701 2903.0 158.021622 2989.0 169.645859 2740.0 224.495987 2628.0 253.145294 4823.0 260.45752 2360.0 364.215088 13565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114736 PEPMASS=364.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[4-(cyclopentylamino)quinazolin-2-yl]piperazinyl cyclopropyl ketone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1)N1CCN(c2nc3ccccc3c(=NC3CCCC3)[nH]2)CC1 INCHI=InChI=1S/C21H27N5O/c27-20(15-9-10-15)25-11-13-26(14-12-25)21-23-18-8-4-3-7-17(18)19(24-21)22-16-5-1-2-6-16/h3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,22,23,24) INCHIAUX=KTYYYOGHINRVAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114736 SCANS=12302 52.419331 2157.0 62.863411 2152.0 67.02993 22386.0 73.977478 2503.0 84.045433 269362.0 89.807098 2086.0 92.678436 2507.0 110.06089 5277.0 140.812439 2696.0 143.573914 2518.0 158.018799 2737.0 181.344711 2338.0 185.083282 36285.0 211.099121 11751.0 215.631195 2299.0 227.129868 9755.0 253.145889 166255.0 267.160736 2653.0 279.128723 5095.0 279.161255 75246.0 295.154907 2585.0 296.188232 3588.0 364.214386 486180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114737 PEPMASS=364.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114737 SCANS=12303 55.01836 3960572.0 55.05471 8647647.0 55.057621 312486.0 56.420139 225873.0 58.06562 1530874.0 69.070358 2360124.0 70.065498 921792.0 72.081444 312258.0 75.88002 208500.0 79.525993 258285.0 83.013077 1176204.0 97.101189 9483548.0 105.033508 5190461.0 112.112061 10193982.0 114.127769 224179152.0 118.662933 256474.0 133.795975 217046.0 141.06987 2962983.0 149.023193 974562.0 152.06192 9172598.0 153.069717 2227588.0 155.049225 358707.0 155.086441 224780.0 165.069839 7833583.0 165.085281 337046.0 166.077759 3809130.0 167.03389 1106697.0 167.085495 28740760.0 169.064713 17217416.0 176.061966 1437173.0 177.069656 7463537.0 178.077698 2405741.0 179.085556 1046151.0 181.064758 4560803.0 183.0802 888286.0 187.075607 912130.0 194.07283 1569388.0 195.080399 38070360.0 197.059616 76015744.0 205.063797 5391960.0 209.059326 2142076.0 209.078323 225895.0 209.261932 913861.0 222.067062 388458.0 223.07515 78310880.0 251.069977 334905792.0 259.603668 266280.0 303.40918 257276.0 364.190094 335897408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114738 PEPMASS=364.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114738 SCANS=12304 55.018162 9491.0 55.05463 23688.0 56.720718 2169.0 65.592613 2531.0 69.069931 3131.0 74.480949 2409.0 78.708717 2530.0 91.124321 2594.0 97.101044 14175.0 105.033684 4309.0 109.495163 2199.0 112.111809 12687.0 114.127678 258657.0 137.021851 3136.0 152.061813 9314.0 165.069565 11920.0 166.076843 2851.0 167.085403 38479.0 169.065094 23129.0 177.069748 10222.0 178.077271 2564.0 181.064392 9666.0 187.075775 3243.0 195.080215 55128.0 197.059464 113615.0 198.052902 2358.0 205.065048 5025.0 209.059616 3510.0 223.075043 127873.0 251.047821 11494.0 251.069855 492231.0 364.190063 496452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114739 PEPMASS=386.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114739 SCANS=12305 51.51049 2622.0 57.935669 2388.0 59.819019 2217.0 74.048409 2675.0 75.483917 2481.0 82.933357 2300.0 90.464989 2540.0 110.822319 2685.0 118.653809 2950.0 132.897034 2669.0 134.43837 2411.0 136.109741 40690.0 144.344116 2564.0 162.406143 2494.0 232.199799 2898.0 273.05188 935017.0 291.062317 70201.0 314.078064 39103.0 333.11145 2672.0 363.033203 2993.0 381.010223 5146.0 386.173401 21976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114740 PEPMASS=362.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114740 SCANS=12306 54.735531 2146.0 92.384743 2843.0 92.3946 2617.0 98.252518 2347.0 136.225815 2609.0 145.029633 4083.0 157.992966 2513.0 158.12944 2466.0 168.493393 2522.0 193.065125 4715.0 195.045441 4043.0 205.065918 74413.0 206.073959 68680.0 214.665054 2624.0 221.060944 344562.0 222.068924 17370.0 249.055862 335150.0 250.063873 121209.0 251.071381 51479.0 282.053406 355766.0 362.176514 803558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114741 PEPMASS=386.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114741 SCANS=12307 56.201481 2522.0 56.207958 2114.0 60.538361 2261.0 75.70697 2011.0 92.379356 2909.0 117.238037 2781.0 136.109222 4712.0 136.209457 2776.0 273.051849 185900.0 291.061981 12308.0 311.978821 2368.0 314.077454 11159.0 386.167755 3315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114742 PEPMASS=362.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylpiperidyl)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12 INCHI=InChI=1S/C23H25NO3/c1-15-7-6-8-16(2)24(15)14-20-21(25)12-11-18-19(13-22(26)27-23(18)20)17-9-4-3-5-10-17/h3-5,9-13,15-16,25H,6-8,14H2,1-2H3 INCHIAUX=ARHMXGGUMSXGFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114742 SCANS=12308 56.472542 2147.0 68.614723 2042.0 79.083122 2469.0 82.405952 2556.0 101.972954 2388.0 105.022072 3230.0 105.57077 2152.0 105.771446 2488.0 112.406853 2523.0 196.147369 2353.0 202.346268 3341.0 206.07312 5741.0 221.060165 20249.0 249.055801 26860.0 250.063278 10636.0 282.054047 28707.0 299.417938 2179.0 303.962036 3444.0 304.514496 2840.0 362.039948 10558.0 362.17691 70323.0 375.52124 2258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114743 PEPMASS=379.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,5-diphenylimidazol-2-yl)-6-methylchromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c(=O)c2c1 INCHI=InChI=1S/C25H18N2O2/c1-16-12-13-21-19(14-16)24(28)20(15-29-21)25-26-22(17-8-4-2-5-9-17)23(27-25)18-10-6-3-7-11-18/h2-15H,1H3,(H,26,27) INCHIAUX=ZMTGILZLGFZXNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114743 SCANS=12309 52.49247 93748.0 64.997749 115274.0 65.039093 211797.0 66.736023 153555.0 68.159599 94466.0 74.117699 92601.0 75.814079 88661.0 82.390297 130802.0 85.107353 97813.0 89.038406 814101.0 91.05423 5007901.0 104.049332 577221.0 115.054123 127712.0 116.049294 24534440.0 117.057083 1898772.0 128.062119 152363.0 134.059753 5482424.0 135.044159 590385.0 141.069138 116012.0 142.065033 249895.0 145.064804 501150.0 151.054276 184571.0 152.061752 10499200.0 153.058411 105531.0 153.069641 3499210.0 157.076111 972147.0 165.06955 13427196.0 166.065689 198243.0 166.077545 4565356.0 167.085236 95173016.0 168.080276 138737.0 169.064484 683735.0 173.059509 1060246.0 176.061707 2723322.0 177.051666 240702.0 177.069504 9627631.0 178.077362 16159921.0 179.07338 936848.0 181.064407 2299615.0 186.054611 14417711.0 191.07045 455936.0 192.080032 913963.0 193.088303 53480136.0 194.096039 143210144.0 195.079849 2919983.0 205.075455 5671202.0 218.09549 111187.0 219.09079 450064.0 245.107391 906453.0 248.105103 135719.0 249.482803 107096.0 276.101532 2189815.0 351.148071 1351821.0 364.119598 248753.0 377.12619 157708.0 378.134491 625579.0 379.143127 307732192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114744 PEPMASS=401.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,5-diphenylimidazol-2-yl)-6-methylchromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c(=O)c2c1 INCHI=InChI=1S/C25H18N2O2/c1-16-12-13-21-19(14-16)24(28)20(15-29-21)25-26-22(17-8-4-2-5-9-17)23(27-25)18-10-6-3-7-11-18/h2-15H,1H3,(H,26,27) INCHIAUX=ZMTGILZLGFZXNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114744 SCANS=12310 77.107491 2549.0 80.551521 2624.0 83.689667 2399.0 96.63665 2541.0 128.952591 3802.0 163.038574 3398.0 169.13208 2430.0 225.097549 2315.0 328.980225 2468.0 401.125305 889601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114745 PEPMASS=267.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-6-methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1 INCHI=InChI=1S/C17H14O3/c1-11-3-8-16-14(9-11)15(18)10-17(20-16)12-4-6-13(19-2)7-5-12/h3-10H,1-2H3 INCHIAUX=YTSXWTNKPYQBGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114745 SCANS=12311 56.697899 3493.0 63.44289 3525.0 65.039131 9509.0 67.018311 34760.0 67.054863 5111.0 68.997757 19309.0 79.054443 90279.0 80.931183 3942.0 83.344414 3950.0 88.6147 3540.0 89.039146 8244.0 91.054329 87403.0 95.04911 5051.0 103.054352 14305.0 105.07016 19740.0 107.049103 100221.0 107.056297 5798.0 109.064636 45671.0 111.365822 4171.0 115.054443 8486.0 116.026207 4553.0 118.041733 20177.0 125.059837 8767.0 132.056488 4701.0 133.064789 454021.0 135.043991 428517.0 153.054825 127787.0 153.069687 18870.0 155.085968 24829.0 156.093292 127622.0 156.107513 4187.0 159.044052 270192.0 165.069992 45493.0 167.085464 5449.0 168.093048 6157.0 178.077438 30564.0 179.085648 52095.0 180.092468 30406.0 181.063797 28034.0 182.072357 14562.0 183.078552 4945.0 185.925461 4243.0 190.076965 16283.0 191.085846 17439.0 192.093018 16281.0 193.064804 22139.0 195.079926 22075.0 196.088043 74403.0 197.096649 6402.0 206.072495 14904.0 207.080627 25659.0 208.08847 66596.0 208.170563 18125.0 209.060379 19601.0 211.075409 5427.0 211.111832 56313.0 223.075104 23696.0 224.082993 6865550.0 225.092148 6573.0 234.067749 4948.0 235.076447 6766.0 237.055176 18185.0 239.069672 4146.0 239.079117 3846.0 239.106918 43183.0 251.070251 7448.0 252.077744 3856351.0 265.970947 5911.0 266.092865 6256.0 267.101135 13490588.0 268.24115 4901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114746 PEPMASS=289.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-6-methylflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1 INCHI=InChI=1S/C17H14O3/c1-11-3-8-16-14(9-11)15(18)10-17(20-16)12-4-6-13(19-2)7-5-12/h3-10H,1-2H3 INCHIAUX=YTSXWTNKPYQBGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114746 SCANS=12312 53.769619 3379.0 58.61224 2545.0 59.620121 3025.0 60.08548 2858.0 65.039093 11214.0 66.249443 2871.0 77.038857 6878.0 78.404907 2846.0 84.960083 2755.0 89.038834 13356.0 90.976807 59065.0 91.054367 406993.0 103.054207 33240.0 105.033974 5055.0 107.581543 2979.0 115.054207 197101.0 117.033417 17447.0 119.049103 182281.0 121.028267 23923.0 127.054367 3613.0 128.061935 13570.0 129.044556 4207.0 129.926147 3764.0 130.041397 14386.0 133.028763 12123.0 141.069183 4791.0 143.049133 255998.0 145.028503 106974.0 145.064514 20458.0 153.700882 2664.0 155.060257 18450.0 171.044006 1388060.0 182.291946 2956.0 189.05426 85561.0 190.077728 5238.0 202.07756 18474.0 203.084457 11430.0 205.100693 16156.0 210.03125 3588.0 215.062637 6419.0 215.0849 76065.0 218.072128 13652.0 219.077805 2918.0 220.933456 32877.0 226.077744 6400.0 233.095612 27334.0 237.089981 23391.0 238.092087 3291.0 242.07225 4220.0 243.080643 12323.0 247.074417 20627.0 257.079803 3998.0 257.826355 3344.0 261.090942 39704.0 266.086273 68932.0 266.58667 12603.0 271.07312 12091.0 277.594208 19044.0 289.085449 3266810.0 295.079803 6527.0 313.054993 3309.0 313.092773 29365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114747 PEPMASS=370.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccccc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C24H19NO3/c1-2-27-19-14-12-18(13-15-19)23(26)20(16-17-8-4-3-5-9-17)24-25-21-10-6-7-11-22(21)28-24/h3-16H,2H2,1H3/b20-16+ INCHIAUX=IMQJZKIHKHYQCD-CAPFRKAQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114747 SCANS=12313 57.958599 246129.0 61.936138 251417.0 65.038971 21058976.0 73.942467 281138.0 89.038582 1211887.0 91.05452 541540.0 93.033546 11979379.0 102.046532 1049641.0 105.033958 1885520.0 106.337051 240690.0 107.049004 420878.0 111.037239 367924.0 111.043999 10747948.0 115.054176 1003768.0 118.041191 6616859.0 121.028374 14890990.0 128.049393 2968612.0 129.033478 849684.0 141.069748 5832250.0 149.059525 5683494.0 152.062164 4083105.0 153.069687 5606485.0 154.077454 433865.0 155.08548 10673733.0 157.944443 278580.0 165.069778 64540572.0 166.077988 906566.0 167.084885 463996.0 168.056717 1030649.0 169.064804 1018439.0 177.056808 1516755.0 178.077011 1374011.0 181.064896 3515162.0 182.072403 8085889.0 183.080307 70203672.0 190.064804 7037668.0 191.072601 16376338.0 191.091736 545392.0 192.080582 21332170.0 193.07605 8323852.0 193.100037 547347.0 195.079453 293239.0 196.089584 300556.0 204.560715 268457.0 208.075378 387348.0 210.06781 373255.0 211.111557 30195734.0 212.070389 1966605.0 219.067841 1971549.0 219.231995 314833.0 220.075455 726455232.0 223.07576 463705.0 235.062973 568883.0 236.070007 2272053.0 238.085785 82760008.0 240.10051 996048.0 248.070175 29386532.0 251.107346 382007.0 261.102844 577765.0 264.065125 5101294.0 264.09903 382861.0 266.080719 285394336.0 268.083862 431323.0 292.095703 2392531.0 303.375305 273535.0 312.102203 414352.0 322.084045 404038.0 323.093781 464138.0 324.100677 1226968.0 362.54422 306492.0 370.142944 197002800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114748 PEPMASS=392.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccccc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C24H19NO3/c1-2-27-19-14-12-18(13-15-19)23(26)20(16-17-8-4-3-5-9-17)24-25-21-10-6-7-11-22(21)28-24/h3-16H,2H2,1H3/b20-16+ INCHIAUX=IMQJZKIHKHYQCD-CAPFRKAQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114748 SCANS=12314 58.418381 41179.0 78.932411 47969.0 205.981552 40463.0 207.576752 113298.0 207.59845 93087.0 303.420563 45826.0 363.088318 89960.0 392.125 82687200.0 409.213928 49013.0 410.13501 273812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114749 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 INCHIAUX=OMICQBVLCVRFGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114749 SCANS=12315 53.039429 5883.0 65.039062 24471.0 68.997658 4654.0 79.054718 5523.0 89.04026 4238.0 91.05452 7906.0 92.37571 4049.0 93.033577 40931.0 95.049217 96723.0 95.055412 5386.0 95.888939 3551.0 98.984413 21572.0 103.054626 6623.0 105.070213 5635.0 111.044411 21354.0 118.041786 8070.0 121.028374 184747.0 128.939041 3498.0 133.064774 416644.0 135.043961 41286.0 139.039124 22551.0 141.070145 4974.0 142.077606 30601.0 152.061722 4435.0 153.070206 5578.0 154.078094 8664.0 157.971878 4797.0 159.044144 128612.0 165.069733 73688.0 166.077927 49074.0 167.0849 7434.0 176.061676 8088.0 177.069855 19600.0 178.077103 25070.0 179.085159 8648.0 181.064484 21242.0 182.072144 46439.0 183.07901 4534.0 192.056885 5593.0 193.064651 28524.0 194.072784 53669.0 197.096054 49384.0 209.060257 19654.0 209.595718 4290.0 210.067413 5044286.0 211.075058 13653.0 221.060287 8492.0 222.067596 3864.0 225.054306 7508.0 225.091446 45653.0 237.055862 11805.0 238.062119 3496923.0 251.070267 5709.0 252.076721 14670.0 253.085541 11084196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114750 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 INCHIAUX=OMICQBVLCVRFGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114750 SCANS=12316 65.002724 3147.0 77.382736 2416.0 87.376022 3092.0 91.018677 78425.0 112.986023 2857.0 115.054909 3128.0 131.050217 14019.0 132.021225 5027.0 135.008682 69897.0 137.662201 3087.0 153.019058 22778.0 157.065903 14616.0 157.418823 2812.0 157.954437 3139.0 160.017105 4693.0 167.087158 19313.0 179.087021 44178.0 180.057632 4064.0 181.065567 19812.0 183.045151 5767.0 194.073807 41395.0 195.081406 65091.0 206.070892 12220.0 207.081406 167349.0 208.053192 29952.0 209.06105 19251.0 221.061691 10149.0 222.068008 302494.0 223.076538 159154.0 250.03154 5639.0 250.060089 85268.0 251.071396 5400619.0 254.176651 3067.0 254.508987 3201.0 278.651947 2937.0 283.057068 49350.0 386.115082 3176.0 417.982727 3367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114751 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 INCHIAUX=OMICQBVLCVRFGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114751 SCANS=12317 55.918468 2175.0 64.783943 2099.0 68.199051 2123.0 71.661087 2385.0 79.021339 2277.0 82.389236 2404.0 84.960213 4663.0 101.128067 2364.0 118.941887 2631.0 127.039078 2670.0 157.95726 2323.0 178.728806 2248.0 196.052383 4399.0 227.711044 2779.0 234.988434 3669.0 274.970886 2851.0 275.067596 196963.0 275.161133 15823.0 293.078613 3933.0 296.975586 2398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114752 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 INCHIAUX=OMICQBVLCVRFGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114752 SCANS=12318 65.954468 2270.0 71.611031 2203.0 73.948662 3071.0 82.392982 2405.0 86.966309 2554.0 117.230438 2216.0 146.960938 4774.0 174.956406 4314.0 202.444794 2812.0 238.060608 2718.0 251.070892 35631.0 252.800018 2805.0 355.115356 3229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114753 PEPMASS=380.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=F0850-4763 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1coc2c(CN3CCC(C)CC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H25NO4/c1-15-9-11-24(12-10-15)13-18-20(25)8-7-17-22(26)19(14-28-23(17)18)16-5-3-4-6-21(16)27-2/h3-8,14-15,25H,9-13H2,1-2H3 INCHIAUX=DIPBHKKCKVWICC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114753 SCANS=12319 55.018269 116239.0 55.05471 327574.0 56.049969 76324.0 57.07056 10195.0 65.03894 268589.0 66.046661 10374.0 69.033791 11943.0 73.945061 10515.0 77.038879 18962.0 79.054604 185313.0 81.033684 76920.0 83.012917 194483.0 83.085876 188471.0 91.054657 97859.0 93.033623 174025.0 94.041557 40056.0 95.012978 36530.0 98.096519 516430.0 99.85302 8117.0 100.112106 34764524.0 103.054108 155619.0 105.033386 71282.0 105.069832 210402.0 107.049141 232740.0 109.028374 1010178.0 111.044029 16635.0 115.054092 44673.0 117.069817 44540.0 118.041206 335341.0 119.049812 79405.0 120.02092 9900.0 121.028358 423773.0 121.064491 45956.0 123.044022 82392.0 127.038399 10047.0 129.033905 15395.0 131.012848 320663.0 131.049133 4367276.0 132.057312 19414.0 133.02858 74295.0 133.064575 141012.0 134.036316 38648.0 135.043945 1342876.0 137.023239 41921.0 141.069916 107174.0 144.056625 12169.0 145.028336 119918.0 145.064651 224470.0 147.044144 63275.0 148.051208 16342.0 149.02327 5303164.0 150.031052 555185.0 150.044968 17770.0 151.038986 52396.0 152.061478 15294.0 153.070312 74548.0 154.077835 72771.0 155.048935 36220.0 155.084885 70330.0 157.063995 59185.0 159.043976 486270.0 160.051987 69331.0 161.023361 19544.0 161.059616 35546.0 163.038803 768042.0 165.069824 211376.0 166.07753 56922.0 167.033813 7024678.0 167.08548 90858.0 168.041306 109264.0 168.057114 34389.0 169.038773 9587.0 169.065186 93387.0 169.101181 107146.0 171.04361 40483.0 171.080246 49859.0 173.060303 8985.0 174.843613 8467.0 175.038589 38830.0 177.06955 19533.0 178.077698 390280.0 179.085388 1037151.0 181.04895 205677.0 181.064743 233507.0 181.102158 10412.0 182.072525 378031.0 183.080475 139882.0 185.05954 50515.0 187.038773 30491.0 189.069565 157784.0 190.077423 43816.0 191.085464 32743.0 192.056519 97129.0 193.064957 66524.0 194.072266 104614.0 195.044571 9952.0 195.080597 60224.0 196.050278 8370.0 196.08902 18428.0 197.060837 160664.0 197.095795 496466.0 197.115982 18279.0 198.067841 14575.0 199.075272 232687.0 205.064819 71658.0 206.072769 98012.0 207.080139 1014452.0 208.087494 32465.0 209.059387 136247.0 209.096405 11818.0 210.067337 561810.0 211.075226 164533.0 213.054871 10922.0 217.06459 61209.0 218.072723 111743.0 220.051804 19721.0 221.059418 400794.0 222.067169 357600.0 223.040268 57909.0 223.074814 40016.0 224.082687 51972.0 225.053635 38748.0 225.090714 585949.0 227.070755 74843.0 234.067154 200301.0 235.074966 971151.0 236.082123 56275.0 237.05397 256251.0 238.035934 12417.0 238.06192 322467.0 239.070221 115981.0 241.049515 41631.0 242.056488 10085.0 249.054535 80760.0 250.061981 2433779.0 251.069244 128571.0 252.077881 45389.0 253.049744 344841.0 253.085434 1566955.0 263.069672 1248163.0 264.077209 89502.0 266.057251 170183.0 270.053192 12846.0 279.065247 19897.0 280.072662 42221.0 281.080322 11134845.0 282.050842 10526.0 282.307373 8263.0 283.095428 108378.0 380.184814 21296396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114754 PEPMASS=402.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=F0850-4763 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1coc2c(CN3CCC(C)CC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H25NO4/c1-15-9-11-24(12-10-15)13-18-20(25)8-7-17-22(26)19(14-28-23(17)18)16-5-3-4-6-21(16)27-2/h3-8,14-15,25H,9-13H2,1-2H3 INCHIAUX=DIPBHKKCKVWICC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114754 SCANS=12320 65.81575 3000.0 76.319633 3252.0 86.432213 4498.0 136.194321 4033.0 146.234772 3433.0 149.869888 3080.0 172.330582 3607.0 288.043915 3637.0 301.700745 3510.0 303.062286 6890006.0 304.431915 4117.0 321.073608 45567.0 338.478302 2983.0 344.088196 54959.0 363.113892 3886.0 402.166656 153210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114755 PEPMASS=378.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=F0850-4763 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1coc2c(CN3CCC(C)CC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H25NO4/c1-15-9-11-24(12-10-15)13-18-20(25)8-7-17-22(26)19(14-28-23(17)18)16-5-3-4-6-21(16)27-2/h3-8,14-15,25H,9-13H2,1-2H3 INCHIAUX=DIPBHKKCKVWICC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114755 SCANS=12321 73.960098 2527.0 85.514214 2697.0 92.388969 3599.0 104.296677 3625.0 107.787033 2787.0 136.016129 4614.0 146.960663 37590.0 174.955673 42989.0 193.065643 4261.0 211.039978 12321.0 221.060776 30135.0 222.06868 3215.0 237.055176 23160.0 238.063309 31721.0 242.943802 11728.0 247.042297 4267.0 248.047974 10368.0 249.055267 5049.0 251.034119 3401.0 265.050476 887519.0 266.058502 93345.0 278.045654 44430.0 279.06604 4678.0 280.073883 88672.0 280.105469 4986.0 281.080902 25243.0 294.816284 3301.0 298.04776 37106.0 306.076569 74350.0 312.063782 546915.0 351.174225 2912.0 356.962097 3257.0 378.171051 1644634.0 396.132111 3065.0 625.012329 3006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114756 PEPMASS=218.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)nc2cc(C)cc(C)c2c1O INCHI=InChI=1S/C13H15NO2/c1-4-9-12(15)11-8(3)5-7(2)6-10(11)14-13(9)16/h5-6H,4H2,1-3H3,(H2,14,15,16) INCHIAUX=BMDLYMLRGRZGPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114756 SCANS=12322 56.965141 3870.0 61.618999 2618.0 66.742638 3125.0 67.433022 2488.0 69.033897 47163.0 70.299232 2833.0 76.439636 3232.0 79.054283 4528.0 84.777153 3386.0 88.637871 3695.0 91.054398 4597.0 97.028526 41908.0 103.054047 3961.0 105.070061 5300.0 117.070023 3189.0 120.080887 35993.0 121.516708 3034.0 123.080933 3463.0 129.069336 15335.0 132.080673 77325.0 133.064056 3599.0 133.075195 3107.0 142.077698 10740.0 144.080841 6481.0 145.100739 3842.0 147.0681 6018.0 147.104248 6855.0 148.0755 301353.0 153.069504 17019.0 153.937088 11024.0 154.077194 6599.0 154.125412 2666.0 155.07132 3892.0 155.085083 69016.0 156.080887 20435.0 157.088348 54872.0 157.101471 6528.0 158.059708 6029.0 158.096268 56734.0 159.081665 3509.0 160.075119 11608.0 161.082352 3596.0 167.072784 216825.0 170.059143 3845.0 171.104736 3570.0 172.075851 10962.0 172.111755 89730.0 173.095917 16617.0 174.091064 36556.0 181.088303 57924.0 182.096283 549002.0 183.092529 6792.0 184.075378 13851.0 185.083313 34579.0 190.085938 46810.0 198.090973 12255.0 200.106781 899333.0 202.085953 148973.0 203.093719 122725.0 216.101883 71591.0 218.117371 3859908.0 218.541611 3083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114757 PEPMASS=216.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)nc2cc(C)cc(C)c2c1O INCHI=InChI=1S/C13H15NO2/c1-4-9-12(15)11-8(3)5-7(2)6-10(11)14-13(9)16/h5-6H,4H2,1-3H3,(H2,14,15,16) INCHIAUX=BMDLYMLRGRZGPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114757 SCANS=12323 53.176491 44702.0 69.034309 324849.0 73.964447 48094.0 96.34964 54602.0 104.29879 58652.0 104.306343 51981.0 144.082016 199585.0 146.061356 674072.0 157.090515 530411.0 159.069077 1649598.0 170.097275 606440.0 172.076935 420062.0 172.113327 3244556.0 173.084549 485432.0 187.063965 511425.0 188.071915 7357003.0 189.079666 1775763.0 198.093124 88611.0 200.07196 3224040.0 201.079605 2895289.0 211.894653 68666.0 214.087326 640630.0 216.103134 200774352.0 216.322617 184445.0 233.069427 14850319.0 238.124695 58109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114758 PEPMASS=435.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)nc2cc(C)cc(C)c2c1O INCHI=InChI=1S/C13H15NO2/c1-4-9-12(15)11-8(3)5-7(2)6-10(11)14-13(9)16/h5-6H,4H2,1-3H3,(H2,14,15,16) INCHIAUX=BMDLYMLRGRZGPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114758 SCANS=12324 69.033783 4669.0 84.959412 3659.0 97.028618 11120.0 104.297813 3915.0 109.846443 2935.0 118.668297 3470.0 120.081062 5450.0 132.080231 12021.0 144.081985 3079.0 148.07579 61722.0 155.085007 12301.0 157.088776 11071.0 157.990295 3481.0 158.096603 10494.0 167.072739 38476.0 172.111877 15890.0 180.082642 2724.0 181.088684 10760.0 182.096558 111719.0 185.082611 5230.0 190.087402 4867.0 200.106812 242567.0 202.086029 34563.0 202.613693 2691.0 203.093918 33932.0 210.387207 4954.0 216.10228 19502.0 218.117477 1996366.0 310.729706 2774.0 357.59256 2693.0 422.059143 3045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114759 PEPMASS=262.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)nc2cc(C)cc(C)c2c1O INCHI=InChI=1S/C13H15NO2/c1-4-9-12(15)11-8(3)5-7(2)6-10(11)14-13(9)16/h5-6H,4H2,1-3H3,(H2,14,15,16) INCHIAUX=BMDLYMLRGRZGPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114759 SCANS=12325 51.054981 2026.0 60.270222 2038.0 60.548618 2183.0 67.915497 1919.0 73.968483 2686.0 82.414429 2598.0 92.393463 2600.0 99.925911 29092.0 118.678047 2462.0 119.466927 2268.0 126.212387 2101.0 136.233292 2314.0 140.241974 2125.0 205.861389 8409.0 216.102859 44585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114760 PEPMASS=200.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-Methyl-6,7-dihydro-5H-pyrido[3,2,1-ij]quinolin-3-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n2c3c(cccc13)CCC2 INCHI=InChI=1S/C13H13NO/c1-9-8-12(15)14-7-3-5-10-4-2-6-11(9)13(10)14/h2,4,6,8H,3,5,7H2,1H3 INCHIAUX=INLMMGKPTMPKDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114760 SCANS=12326 55.934872 308593.0 64.977791 3090.0 69.05159 2308.0 69.229973 2604.0 70.958183 38249.0 71.929718 12604.0 72.937447 71877.0 73.945183 12065.0 74.096573 17684.0 75.099747 2814.0 76.928307 10293.0 82.400818 2857.0 88.968521 58596.0 89.940033 31066.0 90.947739 64310.0 103.94281 4538.0 104.286507 2560.0 105.934517 26256.0 106.978882 4312.0 106.990921 2624.0 107.950363 63970.0 108.958229 2935.0 111.984169 14087.0 113.636971 2761.0 113.963631 25821.0 117.934563 15155.0 118.106293 3028.0 123.945396 10242.0 125.960938 47653.0 128.950653 392998.0 130.966034 19403.0 135.945236 177254.0 146.961227 200667.0 148.97673 30010.0 153.955612 84504.0 158.961197 170166.0 167.072281 3132.0 169.977188 68420.0 170.002563 3297.0 172.075485 386183.0 176.957382 4206.0 176.971481 53975.0 181.087326 3359.0 182.095779 25752.0 185.083832 5017.0 199.988312 22557.0 200.106796 2974578.0 295.683136 2768.0 368.6521 2949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114761 PEPMASS=222.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-Methyl-6,7-dihydro-5H-pyrido[3,2,1-ij]quinolin-3-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n2c3c(cccc13)CCC2 INCHI=InChI=1S/C13H13NO/c1-9-8-12(15)14-7-3-5-10-4-2-6-11(9)13(10)14/h2,4,6,8H,3,5,7H2,1H3 INCHIAUX=INLMMGKPTMPKDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114761 SCANS=12327 80.60244 2745.0 82.400421 2535.0 114.108017 2271.0 130.568756 2197.0 199.190979 2386.0 222.088623 525196.0 240.098526 5170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114762 PEPMASS=251.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2'-Dimethylflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3C)cc(=O)c2c1 INCHI=InChI=1S/C17H14O2/c1-11-7-8-16-14(9-11)15(18)10-17(19-16)13-6-4-3-5-12(13)2/h3-10H,1-2H3 INCHIAUX=QOUNADNCAOICIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114762 SCANS=12328 53.039188 4006.0 55.018261 3286.0 56.965118 2780.0 65.039032 28319.0 67.018158 13596.0 67.054573 10663.0 68.99736 11164.0 79.049332 2924.0 79.05455 76675.0 79.73407 2598.0 82.495003 2649.0 84.959999 4196.0 91.054367 189653.0 91.060913 5988.0 92.068649 2437.0 95.049408 2608.0 98.983917 17963.0 103.054443 2610.0 105.069672 3491.0 107.041252 3910.0 107.049149 104423.0 109.06485 60900.0 115.054207 120809.0 116.061897 5175.0 117.069763 50896.0 119.04908 32904.0 119.059509 7802.0 125.059433 10418.0 129.069412 5388.0 131.049332 3237.0 135.044006 262111.0 139.983505 2664.0 143.049118 154473.0 153.054688 127542.0 153.06871 4850.0 165.06987 37765.0 167.085175 11396.0 178.077454 5246.0 179.085831 13661.0 180.092911 58313.0 190.077957 6185.0 191.085251 41462.0 192.093079 103585.0 195.117325 25064.0 205.102264 6721.0 208.088211 38858.0 223.109558 3320.0 236.08342 9775.0 251.10643 3945268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114763 PEPMASS=501.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2'-Dimethylflavone CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3C)cc(=O)c2c1 INCHI=InChI=1S/C17H14O2/c1-11-7-8-16-14(9-11)15(18)10-17(19-16)13-6-4-3-5-12(13)2/h3-10H,1-2H3 INCHIAUX=QOUNADNCAOICIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114763 SCANS=12329 53.039051 3576.0 58.504421 3248.0 65.039078 17563.0 67.018288 4276.0 73.965042 2567.0 79.054413 21114.0 84.960083 5665.0 91.048576 3127.0 91.054367 55314.0 92.389687 3749.0 93.382149 3220.0 94.068489 3056.0 107.049011 26560.0 109.064774 14090.0 115.054321 34888.0 117.069778 18133.0 119.048927 5733.0 119.060593 3578.0 135.044037 74884.0 143.04924 42278.0 153.05455 42747.0 165.069717 14039.0 180.093475 16876.0 191.086014 6407.0 192.093262 38020.0 195.117615 6158.0 205.101898 3711.0 208.088058 11300.0 218.016617 2701.0 242.576141 3186.0 251.106476 2213642.0 282.044434 3310.0 299.147736 3064.0 318.370911 2995.0 359.897278 2938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114764 PEPMASS=312.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylpyrazol-3-yl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)N=c2ccn(C)[nH]2)ccc1OC(F)F INCHI=InChI=1S/C14H15F2N3O3/c1-3-21-11-8-9(4-5-10(11)22-14(15)16)13(20)17-12-6-7-19(2)18-12/h4-8,14H,3H2,1-2H3,(H,17,18,20) INCHIAUX=ZZNUGENJOWORSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114764 SCANS=12330 55.029629 24354.0 56.049889 11696.0 63.02364 5267.0 65.039009 21027.0 68.997566 16124.0 69.00882 4760.0 69.045067 12418.0 74.414047 2967.0 81.045029 32063.0 83.024132 17509.0 83.029518 26769.0 84.960007 13286.0 91.054558 30120.0 93.033707 23461.0 93.069817 12854.0 95.013206 3471.0 95.048958 3707.0 96.055779 150282.0 97.039284 3456.0 99.055527 38015.0 104.285217 3246.0 109.028427 7816.0 109.065331 5117.0 111.024063 5993.0 111.044121 36263.0 116.403061 3308.0 118.028793 5093.0 119.012863 15018.0 121.028481 131401.0 121.065117 13173.0 124.050636 866665.0 129.044846 6840.0 131.030243 5967.0 137.023453 403671.0 139.018951 26402.0 141.034027 4310.0 142.052917 4542.0 143.060333 7364.0 147.044113 6554.0 157.029617 6824.0 165.054733 406444.0 167.013351 532001.0 169.064423 4217.0 170.071243 34665.0 171.079254 6294.0 182.071381 314567.0 186.066193 5821.0 187.02005 695769.0 188.081909 39014.0 198.066208 458343.0 205.067001 13068.0 212.882187 3947.0 214.061066 90184.0 215.051178 1111371.0 216.076416 86317.0 218.072556 12980.0 226.060776 30739.0 228.077484 4696.0 232.070862 17225.0 238.078735 18615.0 244.071945 20454.0 244.107742 89780.0 246.067276 1693097.0 260.932281 16657.0 266.073425 570841.0 288.927338 17001.0 294.104645 1436162.0 312.115143 3472131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114765 PEPMASS=334.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1-methylpyrazol-3-yl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)N=c2ccn(C)[nH]2)ccc1OC(F)F INCHI=InChI=1S/C14H15F2N3O3/c1-3-21-11-8-9(4-5-10(11)22-14(15)16)13(20)17-12-6-7-19(2)18-12/h4-8,14H,3H2,1-2H3,(H,17,18,20) INCHIAUX=ZZNUGENJOWORSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114765 SCANS=12331 71.602226 2882.0 82.394943 3430.0 83.008347 2290.0 84.669342 2338.0 84.960007 3361.0 92.083191 2400.0 138.521652 2422.0 140.62085 2352.0 211.368515 4002.0 231.229004 2272.0 260.235077 2610.0 314.089783 4639.0 334.097046 1397641.0 336.071594 2482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114766 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC INCHI=InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3 INCHIAUX=KJRQQECDVUXBCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114766 SCANS=12332 59.51712 4439.0 65.039093 4607.0 66.318352 3831.0 68.99778 7660.0 81.033951 8600.0 84.959862 5269.0 91.054817 17319.0 92.026207 8495.0 96.02079 6445.0 102.046707 16261.0 103.054466 24034.0 104.061996 59950.0 104.270378 3686.0 105.033463 74752.0 108.020638 85197.0 109.02861 23679.0 109.065002 4856.0 111.044403 4490.0 120.020813 21543.0 121.028107 27799.0 122.036537 4866.0 123.007309 48388.0 125.023407 16510.0 127.039742 4877.0 129.033524 65119.0 129.926895 4272.0 131.048965 28709.0 134.036209 7180.0 136.015808 18464.0 137.023315 60936.0 138.030807 44671.0 141.070221 8269.0 142.078018 4834.0 147.044327 4724.0 149.023819 7237.0 151.002533 204953.0 152.061661 6212.0 153.018387 23063.0 153.06987 8203.0 154.025833 45043.0 154.076569 4118.0 155.08548 7152.0 162.030548 32221.0 163.03894 106422.0 165.018311 38423.0 165.069778 85118.0 166.026749 6834.0 166.077606 57336.0 167.086105 15279.0 169.01329 42921.0 169.064621 7085.0 170.072525 20336.0 177.018585 8533.0 181.048859 8498.0 181.064941 15485.0 182.02153 9076.0 183.080658 24063.0 190.025986 9239.0 191.034302 31696.0 193.064484 17021.0 193.906494 4031.0 194.072357 193799.0 197.059753 144944.0 197.924301 3751.0 200.949646 4215.0 205.064514 17159.0 209.060318 20081.0 210.067474 230739.0 211.07515 56105.0 212.083252 19384.0 215.103607 3980.0 221.059265 84995.0 222.067337 262660.0 222.404236 3348.0 223.074997 73153.0 225.054504 114126.0 226.062927 6260.0 236.94754 6385.0 237.054337 74512.0 238.061722 113922.0 239.069992 5048304.0 240.075577 28049.0 249.054657 19235.0 250.061508 66427.0 251.069794 418971.0 252.078308 25877.0 253.049286 427392.0 254.056992 2053640.0 255.064667 129847.0 255.094818 6308.0 256.061188 5416.0 265.049103 141031.0 265.078522 7283.0 266.056854 5804.0 267.06485 4569805.0 268.072571 2087638.0 282.090149 6180.0 283.096039 8811954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114767 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC INCHI=InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3 INCHIAUX=KJRQQECDVUXBCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114767 SCANS=12333 59.686138 3112.0 66.750237 2979.0 67.054626 4864.0 74.415192 2444.0 81.070251 2643.0 91.053963 3057.0 98.983963 38956.0 104.06205 6540.0 105.033272 14370.0 106.925583 2296.0 108.020561 13255.0 109.028343 2862.0 109.100998 14309.0 118.66851 2615.0 120.020653 3421.0 123.007477 6686.0 125.022911 2839.0 131.049896 3736.0 136.014694 3388.0 137.022934 5534.0 137.095413 12754.0 151.002274 37710.0 154.025925 11909.0 155.046082 3128.0 162.030655 3832.0 163.039017 23497.0 165.018005 4063.0 165.069778 16320.0 166.077545 12901.0 190.027786 3126.0 191.033737 4480.0 194.072159 34915.0 197.059296 22623.0 205.068756 2663.0 209.05983 3148.0 210.067062 38773.0 211.074463 10074.0 212.084671 3229.0 212.628937 2981.0 220.684433 2749.0 221.05957 15427.0 222.06723 50143.0 223.074448 13680.0 225.054565 24222.0 237.053772 13501.0 237.183044 3023.0 238.061646 21622.0 239.069794 958064.0 247.168228 5080.0 250.06189 16519.0 251.069855 78024.0 253.049026 79051.0 254.056854 413513.0 255.065323 24149.0 265.048035 21538.0 265.179565 11667.0 267.064636 889357.0 268.072388 421713.0 283.095917 1823033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114768 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC INCHI=InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3 INCHIAUX=KJRQQECDVUXBCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114768 SCANS=12334 54.556911 1893.0 56.131481 2106.0 59.190529 2514.0 59.426579 2211.0 69.362297 2413.0 88.886124 2096.0 102.921371 2092.0 104.269737 2955.0 113.782013 2325.0 116.167229 2126.0 120.486633 2075.0 137.048309 2284.0 299.248505 2458.0 305.07785 260291.0 323.088165 11479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114769 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC INCHI=InChI=1S/C17H14O4/c1-19-14-9-8-12-13(18)10-15(11-6-4-3-5-7-11)21-16(12)17(14)20-2/h3-10H,1-2H3 INCHIAUX=KJRQQECDVUXBCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114769 SCANS=12335 66.74913 2316.0 75.32914 2302.0 84.959663 4357.0 90.976517 3095.0 104.298042 2143.0 118.67112 2762.0 186.719772 2542.0 305.078064 91825.0 305.174591 69603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114770 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-dihydroxy-3,4-dimethoxychalcone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1OC INCHI=InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+ INCHIAUX=ZMMIEHPFMMRMMN-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114770 SCANS=12336 59.51712 4439.0 65.039093 4607.0 66.318352 3831.0 68.99778 7660.0 81.033951 8600.0 84.959862 5269.0 91.054817 17319.0 92.026207 8495.0 96.02079 6445.0 102.046707 16261.0 103.054466 24034.0 104.061996 59950.0 104.270378 3686.0 105.033463 74752.0 108.020638 85197.0 109.02861 23679.0 109.065002 4856.0 111.044403 4490.0 120.020813 21543.0 121.028107 27799.0 122.036537 4866.0 123.007309 48388.0 125.023407 16510.0 127.039742 4877.0 129.033524 65119.0 129.926895 4272.0 131.048965 28709.0 134.036209 7180.0 136.015808 18464.0 137.023315 60936.0 138.030807 44671.0 141.070221 8269.0 142.078018 4834.0 147.044327 4724.0 149.023819 7237.0 151.002533 204953.0 152.061661 6212.0 153.018387 23063.0 153.06987 8203.0 154.025833 45043.0 154.076569 4118.0 155.08548 7152.0 162.030548 32221.0 163.03894 106422.0 165.018311 38423.0 165.069778 85118.0 166.026749 6834.0 166.077606 57336.0 167.086105 15279.0 169.01329 42921.0 169.064621 7085.0 170.072525 20336.0 177.018585 8533.0 181.048859 8498.0 181.064941 15485.0 182.02153 9076.0 183.080658 24063.0 190.025986 9239.0 191.034302 31696.0 193.064484 17021.0 193.906494 4031.0 194.072357 193799.0 197.059753 144944.0 197.924301 3751.0 200.949646 4215.0 205.064514 17159.0 209.060318 20081.0 210.067474 230739.0 211.07515 56105.0 212.083252 19384.0 215.103607 3980.0 221.059265 84995.0 222.067337 262660.0 222.404236 3348.0 223.074997 73153.0 225.054504 114126.0 226.062927 6260.0 236.94754 6385.0 237.054337 74512.0 238.061722 113922.0 239.069992 5048304.0 240.075577 28049.0 249.054657 19235.0 250.061508 66427.0 251.069794 418971.0 252.078308 25877.0 253.049286 427392.0 254.056992 2053640.0 255.064667 129847.0 255.094818 6308.0 256.061188 5416.0 265.049103 141031.0 265.078522 7283.0 266.056854 5804.0 267.06485 4569805.0 268.072571 2087638.0 282.090149 6180.0 283.096039 8811954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114771 PEPMASS=299.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-dihydroxy-3,4-dimethoxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1OC INCHI=InChI=1S/C17H16O5/c1-21-16-8-4-11(9-17(16)22-2)3-7-14(19)13-6-5-12(18)10-15(13)20/h3-10,18,20H,1-2H3/b7-3+ INCHIAUX=ZMMIEHPFMMRMMN-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114771 SCANS=12337 53.451111 2003.0 60.491501 2289.0 61.212582 2381.0 66.743813 2335.0 91.018944 36531.0 92.38163 2788.0 95.013702 9476.0 108.021744 42794.0 109.029549 3499.0 109.502869 2516.0 119.050903 3132.0 123.009171 4004.0 127.398163 2326.0 133.029755 25254.0 135.008682 41382.0 140.872681 2298.0 146.348572 2312.0 147.045135 10146.0 148.016602 31079.0 153.01886 13470.0 169.065674 3758.0 180.006577 114890.0 183.0457 3727.0 197.060745 11295.0 199.040054 13697.0 201.055054 18859.0 213.055588 5552.0 225.055695 16293.0 227.035538 24308.0 237.055222 10061.0 241.050934 37505.0 255.066803 5452.0 265.048706 2885.0 269.045197 58127.0 283.061035 16490.0 284.069763 35083.0 299.092377 365400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114772 PEPMASS=260.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Skimmianine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(OC)c3ccoc3nc2c1OC INCHI=InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 INCHIAUX=SLSIBLKBHNKZTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114772 SCANS=12338 53.862789 4546.0 64.124161 3878.0 79.021202 7211.0 80.114723 4141.0 82.389 4487.0 92.368088 4329.0 99.560783 4171.0 120.341682 4305.0 128.049469 21953.0 133.997589 4017.0 136.194519 5267.0 142.065063 25809.0 143.07341 6579.0 146.059357 5239.0 148.634491 4058.0 156.044205 131791.0 157.957504 4920.0 160.039215 20879.0 169.051605 4790.0 170.059814 117553.0 171.067673 9468.0 172.039124 4089.0 173.046661 4394.0 174.054688 51327.0 176.979965 8981.0 184.039032 1094989.0 185.046692 15637.0 186.054001 32979.0 187.062531 8296.0 188.070389 21334.0 198.054459 122146.0 199.062515 3115991.0 200.034363 52260.0 200.069 39035.0 201.041702 190724.0 202.049591 288224.0 212.033783 228573.0 213.041031 32247.0 214.049454 503508.0 215.057327 21051.0 216.065186 2256494.0 226.049347 120366.0 227.057297 10763738.0 228.028534 81556.0 228.064835 132527.0 229.036163 28963.0 229.072952 21775.0 230.044281 1302218.0 231.052017 698787.0 236.947693 49134.0 236.982941 52524.0 242.044479 33701.0 244.059845 971658.0 245.067703 1460331.0 246.040909 6824.0 254.957703 9575.0 260.091217 10103634.0 268.083527 23557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114773 PEPMASS=260.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Skimmianine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(OC)c3ccoc3nc2c1OC INCHI=InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 INCHIAUX=SLSIBLKBHNKZTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114773 SCANS=12339 60.68174 6398.0 60.684811 5914.0 62.012581 4293.0 70.582237 4454.0 75.018311 4339.0 88.972076 4207.0 107.910278 4191.0 109.697983 3793.0 110.583153 4388.0 116.061783 4263.0 128.049637 32374.0 136.219879 6001.0 141.057907 4413.0 142.064636 33547.0 143.073074 8024.0 146.060364 9495.0 156.044312 174317.0 158.060577 9082.0 160.03952 33137.0 169.052597 7411.0 170.059784 156026.0 170.075836 6806.0 171.067917 10157.0 172.038971 8679.0 173.046921 17500.0 174.054642 82400.0 184.039154 1597096.0 185.046768 24351.0 186.054291 48338.0 187.026367 7035.0 187.062912 17745.0 188.070526 28502.0 198.054611 179220.0 199.062637 4340690.0 200.03418 74282.0 200.069443 60422.0 201.041794 276997.0 202.049561 451965.0 210.055115 9238.0 212.033951 281651.0 213.042007 49661.0 214.049606 728622.0 215.058044 26731.0 216.065308 3197225.0 226.049484 209096.0 226.074417 7599.0 227.057434 14993403.0 228.028961 91063.0 228.065353 206904.0 229.037018 48127.0 229.072739 23443.0 230.044388 1778820.0 231.052139 974016.0 236.946701 45548.0 242.045044 49170.0 244.060028 1398056.0 245.06781 2009035.0 246.040604 18510.0 254.95636 8416.0 258.99823 5784.0 260.091339 14726529.0 268.083374 33938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114774 PEPMASS=282.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Skimmianine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(OC)c3ccoc3nc2c1OC INCHI=InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 INCHIAUX=SLSIBLKBHNKZTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114774 SCANS=12340 84.96003 4877.0 93.595627 2214.0 115.06292 2585.0 134.096359 6159.0 160.9646 2403.0 220.608017 2840.0 234.953003 3436.0 235.952271 4429.0 252.026215 132658.0 258.936127 4510.0 258.96579 4924.0 267.049713 504915.0 282.073151 2618196.0 300.084503 10310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114775 PEPMASS=282.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Skimmianine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(OC)c3ccoc3nc2c1OC INCHI=InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3 INCHIAUX=SLSIBLKBHNKZTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114775 SCANS=12341 58.293221 2311.0 77.13002 2475.0 85.822083 2353.0 92.382599 3566.0 94.065712 2999.0 98.889503 2533.0 134.096634 5658.0 230.176697 2562.0 235.951523 10177.0 252.02626 55428.0 258.969452 3525.0 267.049835 252606.0 282.073273 1316137.0 282.221039 11680.0 300.081238 8969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114776 PEPMASS=294.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Diethylamino-3-phenylcoumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc2cc(-c3ccccc3)c(=O)oc2c1 INCHI=InChI=1S/C19H19NO2/c1-3-20(4-2)16-11-10-15-12-17(14-8-6-5-7-9-14)19(21)22-18(15)13-16/h5-13H,3-4H2,1-2H3 INCHIAUX=PSJYODMHCCQXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114776 SCANS=12342 56.96529 6064.0 59.889069 2947.0 68.013474 4486.0 70.058731 3124.0 73.622719 2905.0 85.894218 2975.0 91.0541 5235.0 104.295593 3509.0 105.033707 6171.0 110.239853 3092.0 115.964333 4184.0 121.028313 24667.0 123.999474 13935.0 132.080734 5586.0 133.004639 17681.0 145.065582 4372.0 155.084015 3780.0 163.039246 12287.0 165.070526 19210.0 166.077972 4056.0 167.085236 50014.0 175.006393 15031.0 178.07753 7818.0 179.085892 3564.0 180.080215 7743.0 181.08847 7981.0 182.096359 3664.0 183.081848 3340.0 191.033615 37812.0 193.017303 37840.0 193.08815 5656.0 194.072876 19394.0 194.096573 35834.0 195.103546 4179.0 196.009064 4437.0 205.01532 6407.0 206.096405 7301.0 208.076538 4135.0 208.112244 20708.0 209.083267 21386.0 209.11972 3662.0 210.127487 156652.0 211.028183 6277.0 221.119476 3850.0 222.069138 22181.0 222.090942 543652.0 223.136169 6862.0 233.037247 5554.0 236.105957 7569.0 237.007065 6151.0 237.079056 25030.0 237.114258 391436.0 238.122467 74639.0 238.158676 113965.0 238.184219 6040.0 242.040512 63729.0 250.0858 4197772.0 251.045944 107955.0 253.54837 49128.0 262.553955 32885.0 264.100983 67189.0 265.109253 2171919.0 266.117371 127045.0 266.152283 17888.0 274.062653 16544.0 279.119263 4736.0 291.112488 6021.0 294.148132 2994715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114777 PEPMASS=316.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Diethylamino-3-phenylcoumarin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc2cc(-c3ccccc3)c(=O)oc2c1 INCHI=InChI=1S/C19H19NO2/c1-3-20(4-2)16-11-10-15-12-17(14-8-6-5-7-9-14)19(21)22-18(15)13-16/h5-13H,3-4H2,1-2H3 INCHIAUX=PSJYODMHCCQXQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114777 SCANS=12343 58.889141 2151.0 59.054859 2364.0 69.176727 2245.0 73.958832 2298.0 79.537338 2378.0 80.88308 2145.0 81.779373 2222.0 82.589203 2495.0 117.480476 2561.0 136.537506 2319.0 290.670288 2303.0 316.130157 1086592.0 333.094025 2586.0 334.140961 3849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114778 PEPMASS=562.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-hydroxy-2-{[4-(2-methylphenyl)piperazinyl]methyl}-1-benzylindo le-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 INCHI=InChI=1S/C30H32BrN3O3/c1-3-37-30(36)29-23-17-28(35)24(31)18-26(23)34(19-22-10-5-4-6-11-22)27(29)20-32-13-15-33(16-14-32)25-12-8-7-9-21(25)2/h4-12,17-18,35H,3,13-16,19-20H2,1-2H3 INCHIAUX=QDMZABCJBHJAKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114778 SCANS=12344 52.23938 3231.0 56.841728 2922.0 56.92313 3306.0 63.73394 3803.0 64.910797 3326.0 82.38858 4265.0 87.440567 3630.0 90.260117 3736.0 91.048424 5467.0 91.054359 116814.0 119.085411 6298.0 125.569077 4591.0 146.096375 7230.0 152.375809 3214.0 157.956284 5432.0 169.204651 3310.0 173.107193 5608.0 174.114716 57631.0 175.122208 40108.0 180.656525 3709.0 204.080963 14102.0 205.088074 28589.0 206.094879 14063.0 209.082962 16239.0 216.080933 7408.0 217.089005 28388.0 218.096252 19495.0 220.07457 5872.0 220.112793 13290.0 232.075607 38470.0 233.083298 739887.0 234.09108 2043108.0 235.098831 313632.0 235.119934 6158.0 243.06691 6675.0 246.091705 8321.0 247.100021 4576.0 248.076691 8963.0 248.106491 268316.0 260.070312 230071.0 261.078156 153342.0 261.110077 8302.0 262.086456 17536.0 262.122131 191577.0 263.130768 51058.0 264.065521 40816.0 265.841705 4389.0 277.072327 50467.0 278.080811 1064047.0 279.08847 229986.0 292.095184 4531.0 306.111267 33403.0 307.11969 127623.0 309.986115 23851.0 310.993591 101236.0 312.00116 1086063.0 313.009064 144848.0 314.016998 51004.0 321.985962 4500.0 326.017242 4776.0 326.989044 17393.0 327.995575 6918.0 337.98053 111834.0 338.988861 38556.0 339.996307 983182.0 341.977722 8550.0 342.049683 13666.0 342.985443 4104.0 355.990601 50177.0 356.997467 13738.0 358.006775 206676.0 386.038086 2045163.0 392.616241 4394.0 516.125916 21457.0 562.169556 361093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114779 PEPMASS=560.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-hydroxy-2-{[4-(2-methylphenyl)piperazinyl]methyl}-1-benzylindo le-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 INCHI=InChI=1S/C30H32BrN3O3/c1-3-37-30(36)29-23-17-28(35)24(31)18-26(23)34(19-22-10-5-4-6-11-22)27(29)20-32-13-15-33(16-14-32)25-12-8-7-9-21(25)2/h4-12,17-18,35H,3,13-16,19-20H2,1-2H3 INCHIAUX=QDMZABCJBHJAKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114779 SCANS=12345 50.46682 2811.0 58.765831 2974.0 73.959396 4768.0 77.969688 3054.0 78.918617 651650.0 84.151619 3060.0 132.484528 3754.0 170.060623 6142.0 186.055099 3481.0 214.05098 19818.0 219.940567 63170.0 221.956207 111551.0 222.963547 14553.0 236.941559 4912.0 237.95079 50437.0 238.961243 5643.0 239.966507 4095.0 249.951157 555407.0 249.986008 56649.0 250.959549 6669.0 264.938049 37177.0 265.945984 116905.0 293.977356 1164191.0 294.984558 21204.0 469.100586 1370264.0 560.155823 278233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114780 PEPMASS=584.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-hydroxy-2-{[4-(2-methylphenyl)piperazinyl]methyl}-1-benzylindo le-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 INCHI=InChI=1S/C30H32BrN3O3/c1-3-37-30(36)29-23-17-28(35)24(31)18-26(23)34(19-22-10-5-4-6-11-22)27(29)20-32-13-15-33(16-14-32)25-12-8-7-9-21(25)2/h4-12,17-18,35H,3,13-16,19-20H2,1-2H3 INCHIAUX=QDMZABCJBHJAKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114780 SCANS=12346 82.392502 3404.0 89.520027 2682.0 95.068611 2868.0 104.277977 3183.0 105.263184 2550.0 157.955597 2873.0 223.921371 2980.0 559.259949 2925.0 584.151611 529825.0 935.049927 3724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114781 PEPMASS=606.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-hydroxy-2-{[4-(2-methylphenyl)piperazinyl]methyl}-1-benzylindo le-3-carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12 INCHI=InChI=1S/C30H32BrN3O3/c1-3-37-30(36)29-23-17-28(35)24(31)18-26(23)34(19-22-10-5-4-6-11-22)27(29)20-32-13-15-33(16-14-32)25-12-8-7-9-21(25)2/h4-12,17-18,35H,3,13-16,19-20H2,1-2H3 INCHIAUX=QDMZABCJBHJAKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114781 SCANS=12347 54.36211 2621.0 61.987808 3419.0 65.748878 2279.0 78.918678 13992.0 82.274742 2586.0 82.399467 2968.0 104.283043 2496.0 106.689407 3011.0 118.652657 3312.0 167.090683 3016.0 180.65036 2886.0 249.951614 14388.0 282.008881 2871.0 293.977356 32495.0 349.375885 2866.0 469.100372 21303.0 560.156494 27848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114782 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2'-dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3OC)cc(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-11-7-8-16-13(9-11)14(18)10-17(21-16)12-5-3-4-6-15(12)20-2/h3-10H,1-2H3 INCHIAUX=PJJFYUAXYSKODT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114782 SCANS=12348 51.87698 4219.0 55.01841 30216.0 60.534512 4435.0 63.79488 3943.0 65.039001 24683.0 66.046944 24700.0 66.742416 4960.0 67.054649 4223.0 68.997566 6239.0 69.033974 9147.0 79.018127 103566.0 79.054497 22976.0 81.0336 6027.0 82.394577 5028.0 83.013123 10714.0 89.038902 20884.0 91.05452 32004.0 92.026047 39036.0 92.376266 5285.0 93.033661 117503.0 93.069923 4385.0 94.041748 6569.0 95.012947 5528.0 95.049179 64033.0 103.054131 8825.0 105.069847 138905.0 107.012688 482350.0 108.02063 193913.0 108.02858 9960.0 109.028137 27163.0 110.036278 27899.0 115.054169 23287.0 118.041199 163505.0 119.049606 9092.0 121.028397 129113.0 121.064774 122913.0 122.036209 933767.0 123.043907 58625.0 124.05191 17835.0 125.060158 7651.0 131.048996 49424.0 132.0569 9919.0 133.064606 23008.0 135.007751 36699.0 135.044144 42263.0 135.054321 5270.0 140.046066 33094.0 141.054321 7696.0 141.070145 7312.0 145.028687 111751.0 148.051666 84716.0 149.023285 19631.0 150.031113 492099.0 151.038925 878685.0 152.046997 5280.0 153.018158 241943.0 153.070557 8165.0 157.064621 25384.0 159.043579 9403.0 167.085129 4320.0 168.041702 8447914.0 169.04863 6620.0 169.06485 26621.0 170.044098 16209.0 171.080475 69405.0 172.088562 83660.0 177.054016 5728.0 181.065598 50052.0 183.080124 4682.0 184.088547 6448.0 192.041962 8588.0 195.0802 19228.0 197.059601 68205.0 208.051468 20763.0 209.05954 45181.0 211.074158 45574.0 212.084595 34739.0 223.074875 9212.0 224.048218 6536.0 224.081482 9214.0 225.054611 91239.0 236.046951 21367.0 236.946518 8969.0 237.053802 20736.0 239.070023 166262.0 240.077835 3355975.0 251.069946 1740997.0 252.041107 19561.0 253.049393 49930.0 253.083344 8121.0 255.101288 110429.0 267.064941 2551734.0 268.072693 5642904.0 270.019379 8251.0 270.051971 235793.0 281.870911 8170.0 283.09613 15571068.0 284.330414 6880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114783 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2'-dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3OC)cc(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-11-7-8-16-13(9-11)14(18)10-17(21-16)12-5-3-4-6-15(12)20-2/h3-10H,1-2H3 INCHIAUX=PJJFYUAXYSKODT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114783 SCANS=12349 52.09544 2358.0 60.5369 2851.0 89.996391 2565.0 117.603081 2561.0 165.37645 2107.0 209.348923 3733.0 209.369736 3150.0 279.064484 2495.0 290.896149 2879.0 305.078064 1579097.0 323.088257 71646.0 323.124542 2336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114784 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 INCHI=InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 INCHIAUX=QNKIRTADURZGPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114784 SCANS=12350 54.691299 13209.0 63.372391 14401.0 66.101479 13751.0 68.855492 32016.0 68.997597 27328.0 75.982857 14063.0 79.054733 63364.0 82.383057 19396.0 89.039162 33263.0 91.054718 15560.0 95.04937 58977.0 101.283447 14776.0 107.04953 16276.0 108.02066 926833.0 108.056793 18902.0 109.027634 17205.0 113.063133 14338.0 117.033852 80663.0 118.040573 16042.0 123.04377 118498.0 132.057098 5310255.0 133.064865 1496916.0 135.044052 851017.0 136.015594 1342385.0 141.069672 16433.0 147.081131 26847.0 151.039062 298974.0 154.026154 2063011.0 159.044067 267780.0 169.049667 222659.0 169.064896 41959.0 181.065338 20177.0 197.059692 586209.0 200.04657 50900.0 201.05864 15374.0 207.509598 94610.0 211.073624 46938.0 212.083542 20063.0 225.054657 3387377.0 237.05455 3393413.0 239.072388 17430.0 240.077988 9139728.0 250.063034 58910.0 251.070374 62316.0 252.042999 35070.0 253.049408 3209810.0 266.938904 57601.0 266.999359 51742.0 267.065186 8087317.0 268.072906 59127976.0 269.216522 74730.0 281.863159 79512.0 282.052948 78389.0 282.086884 26749.0 283.096313 58901424.0 284.341248 47658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114785 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 INCHI=InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 INCHIAUX=QNKIRTADURZGPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114785 SCANS=12351 55.018341 4608.0 55.640148 3856.0 65.039093 5812.0 67.054497 4632.0 68.997414 14930.0 78.046837 4967.0 79.054657 6934.0 81.033707 61577.0 91.054283 25598.0 92.02581 18999.0 92.359497 5093.0 92.495308 4033.0 93.985626 4222.0 94.041443 22848.0 95.049133 9854.0 103.054077 19233.0 103.403503 3679.0 104.061798 23256.0 105.033302 10018.0 105.069778 61624.0 107.012489 59539.0 107.048843 23089.0 107.328117 3985.0 108.020302 77361.0 109.028183 37322.0 115.054169 7646.0 118.041191 140165.0 119.04863 28823.0 120.0205 18352.0 121.02832 105402.0 122.036057 164154.0 123.04409 6029.0 131.032761 5825.0 131.049011 456816.0 132.05687 498115.0 133.028137 17289.0 133.064957 53191.0 134.036041 43236.0 135.044434 22815.0 136.015488 70682.0 136.609116 6765.0 137.023224 8165129.0 137.439178 5502.0 138.030838 17023.0 145.028046 10120.0 146.03685 6108.0 147.043793 113267.0 149.023422 5519.0 150.030945 288793.0 151.038742 169795.0 153.069855 7469.0 154.025864 130110.0 155.033661 110879.0 158.035858 37603.0 159.044189 22210.0 161.023422 5607.0 162.031036 22068.0 165.069351 29390.0 166.077591 23150.0 168.041595 210332.0 168.05777 7120.0 169.049576 26008.0 171.043671 4531.0 173.022537 8410.0 174.031219 4165.0 175.038742 88830.0 181.064651 110428.0 189.017731 15959.0 193.064575 14715.0 194.072418 70885.0 195.07959 13780.0 197.059265 211734.0 205.064346 35761.0 206.074081 7699.0 209.059433 18379.0 210.067307 8463.0 211.074661 25991.0 221.059296 188743.0 222.067215 157084.0 223.074875 71256.0 225.05394 131718.0 226.062988 8935.0 233.058929 22048.0 236.046768 41291.0 236.948074 6126.0 237.054276 209294.0 238.06221 18750.0 239.041214 7611.0 239.069885 496965.0 240.077576 1207983.0 249.054169 1731997.0 250.061707 198381.0 251.069733 852649.0 252.040787 69601.0 253.049347 152776.0 254.057007 107892.0 255.100037 28658.0 267.064636 915802.0 268.07251 6373104.0 281.867767 9313.0 283.095947 13130266.0 284.332947 9206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114786 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 INCHI=InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 INCHIAUX=QNKIRTADURZGPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114786 SCANS=12352 60.530472 3031.0 67.498459 2831.0 99.36747 2944.0 136.196075 2856.0 142.423248 2528.0 189.60965 3026.0 200.368683 2954.0 231.569046 3308.0 290.053589 49329.0 305.078217 7031621.0 323.088745 47846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114787 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1 INCHI=InChI=1S/C17H14O4/c1-19-13-7-4-3-6-11(13)16-10-12(18)17-14(20-2)8-5-9-15(17)21-16/h3-10H,1-2H3 INCHIAUX=QNKIRTADURZGPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114787 SCANS=12353 73.936272 2840.0 75.127579 2156.0 75.190224 2706.0 87.038017 2568.0 90.97657 2635.0 104.034218 2387.0 119.48774 2843.0 145.033585 2348.0 150.043884 2236.0 170.108261 2410.0 234.542328 2717.0 290.054504 24973.0 303.410492 2819.0 305.077911 3196183.0 323.089172 13218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114788 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-Dimethoxy-4'-hydroxyflavanone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(c1)OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3 INCHIAUX=REBBZOCNEVVAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114788 SCANS=12354 54.691299 13209.0 63.372391 14401.0 66.101479 13751.0 68.855492 32016.0 68.997597 27328.0 75.982857 14063.0 79.054733 63364.0 82.383057 19396.0 89.039162 33263.0 91.054718 15560.0 95.04937 58977.0 101.283447 14776.0 107.04953 16276.0 108.02066 926833.0 108.056793 18902.0 109.027634 17205.0 113.063133 14338.0 117.033852 80663.0 118.040573 16042.0 123.04377 118498.0 132.057098 5310255.0 133.064865 1496916.0 135.044052 851017.0 136.015594 1342385.0 141.069672 16433.0 147.081131 26847.0 151.039062 298974.0 154.026154 2063011.0 159.044067 267780.0 169.049667 222659.0 169.064896 41959.0 181.065338 20177.0 197.059692 586209.0 200.04657 50900.0 201.05864 15374.0 207.509598 94610.0 211.073624 46938.0 212.083542 20063.0 225.054657 3387377.0 237.05455 3393413.0 239.072388 17430.0 240.077988 9139728.0 250.063034 58910.0 251.070374 62316.0 252.042999 35070.0 253.049408 3209810.0 266.938904 57601.0 266.999359 51742.0 267.065186 8087317.0 268.072906 59127976.0 269.216522 74730.0 281.863159 79512.0 282.052948 78389.0 282.086884 26749.0 283.096313 58901424.0 284.341248 47658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114789 PEPMASS=282.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Coumarin 106 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3 INCHI=InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2 INCHIAUX=LLSRPENMALNOFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114789 SCANS=12355 83.166557 13004.0 118.671661 15212.0 136.223389 13624.0 148.075989 13573.0 148.615402 13858.0 157.992188 17542.0 160.075439 191871.0 161.083374 176901.0 168.080063 15513.0 170.096695 53397.0 172.111893 30645.0 172.950043 14739.0 173.119843 80637.0 181.087402 25340.0 182.095657 118688.0 183.119324 14350.0 184.112 353044.0 188.106995 29055.0 189.114441 257347.0 194.096863 21792.0 195.10408 99901.0 196.112427 20595.0 198.092041 149544.0 198.127243 603731.0 208.111816 24333.0 209.118027 15209.0 210.127502 1125969.0 211.098602 68350.0 211.133102 20890.0 212.108154 27695.0 212.142929 328933.0 213.114151 14294.0 216.102203 16734.0 222.126907 18649.0 224.142883 23682.0 225.079742 16696.0 225.113098 17640.0 225.150787 77184.0 226.122345 12119736.0 226.157852 790387.0 236.107117 22619.0 236.143051 31102.0 237.148132 25138.0 238.086105 73458.0 238.159088 163743.0 239.093994 85814.0 239.127365 19068.0 240.102341 30123.0 241.109329 729869.0 252.1017 26998.0 252.137817 23661.0 253.105728 58134.0 253.142242 97656.0 254.11731 9071312.0 254.151703 713514.0 264.138824 51872.0 267.121063 96638.0 280.132843 370331.0 280.925446 17586.0 281.136353 1217577.0 282.148285 49962668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114790 PEPMASS=304.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Coumarin 106 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3 INCHI=InChI=1S/C18H19NO2/c20-18-13-6-1-5-12(13)15-10-11-4-2-8-19-9-3-7-14(16(11)19)17(15)21-18/h10H,1-9H2 INCHIAUX=LLSRPENMALNOFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114790 SCANS=12356 55.292252 2474.0 56.54187 2231.0 63.229229 2182.0 65.258537 2372.0 70.404289 2325.0 83.67012 2907.0 84.959831 3265.0 87.866142 2060.0 153.022842 2378.0 176.106491 2800.0 177.114761 4845.0 189.690277 2140.0 209.573792 3872.0 209.592743 3469.0 248.102631 2588.0 304.130188 737262.0 322.140106 20430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114791 PEPMASS=420.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-{[bis(methylethyl)amino]methyl}-7-hydroxy-3-phenyl-2-(trifluoromethyl)chrome n-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)N(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12)C(C)C INCHI=InChI=1S/C23H24F3NO3/c1-13(2)27(14(3)4)12-17-18(28)11-10-16-20(29)19(15-8-6-5-7-9-15)22(23(24,25)26)30-21(16)17/h5-11,13-14,28H,12H2,1-4H3 INCHIAUX=BUONPAHZRQWHPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114791 SCANS=12357 53.002659 6006.0 55.018261 5123.0 58.065559 248856.0 60.081219 1448903.0 65.038963 134551.0 66.740837 4187.0 71.541481 4792.0 73.95195 4803.0 78.805687 4116.0 82.393044 6004.0 91.099747 5574.0 93.033684 87573.0 95.012749 19586.0 95.048492 5992.0 100.112106 245572.0 102.127693 5450026.0 111.044006 8951.0 118.652893 5209.0 121.028397 138322.0 127.035378 5522.0 131.01268 185161.0 137.514359 4679.0 149.02327 2469132.0 151.03537 10955.0 165.069809 396068.0 166.077621 426387.0 167.033768 3777841.0 169.065094 5066.0 176.061539 6241.0 177.069656 22021.0 181.064804 7789.0 183.06012 5009.0 185.076859 4397.0 193.06456 42918.0 194.072479 1367629.0 195.060104 58884.0 195.079529 8553.0 196.068466 7470.0 197.059036 6825.0 201.051208 9410.0 205.06459 22868.0 209.059692 5195.0 213.070618 100381.0 214.058182 48066.0 215.066345 269291.0 220.048447 6834.0 221.034317 9168.0 221.059296 281802.0 222.067276 242813.0 223.054993 115833.0 225.052994 14995.0 233.056488 8129.0 235.072067 55747.0 241.065048 7894.0 243.061447 176763.0 243.08963 7109.0 245.057602 10362.0 249.052979 57670.0 250.062012 758895.0 251.048584 42604.0 263.034912 7966.0 263.067322 209867.0 265.045929 10150.0 271.05603 83852.0 273.052551 18956.0 276.037689 25348.0 279.763824 4474.0 289.046143 114074.0 290.054169 82893.0 291.062103 2695104.0 299.051025 79380.0 317.040497 5175.0 318.049164 646255.0 319.056976 10803673.0 341.364471 5029.0 350.039185 8199.0 360.082794 79194.0 378.130676 47881.0 420.177124 8616777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114792 PEPMASS=442.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-{[bis(methylethyl)amino]methyl}-7-hydroxy-3-phenyl-2-(trifluoromethyl)chrome n-4-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)N(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12)C(C)C INCHI=InChI=1S/C23H24F3NO3/c1-13(2)27(14(3)4)12-17-18(28)11-10-16-20(29)19(15-8-6-5-7-9-15)22(23(24,25)26)30-21(16)17/h5-11,13-14,28H,12H2,1-4H3 INCHIAUX=BUONPAHZRQWHPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114792 SCANS=12358 61.140759 2514.0 67.490303 3042.0 124.875923 2539.0 148.30101 2817.0 182.670715 2357.0 196.72261 2616.0 220.633911 3416.0 341.03891 1606550.0 359.048706 22530.0 382.064484 28759.0 405.437927 2521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114793 PEPMASS=418.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-{[bis(methylethyl)amino]methyl}-7-hydroxy-3-phenyl-2-(trifluoromethyl)chrome n-4-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)N(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12)C(C)C INCHI=InChI=1S/C23H24F3NO3/c1-13(2)27(14(3)4)12-17-18(28)11-10-16-20(29)19(15-8-6-5-7-9-15)22(23(24,25)26)30-21(16)17/h5-11,13-14,28H,12H2,1-4H3 INCHIAUX=BUONPAHZRQWHPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114793 SCANS=12359 57.208248 2810.0 58.185001 2581.0 69.911667 3134.0 72.039093 2813.0 73.960533 3173.0 77.777397 2838.0 95.013672 5660.0 108.021263 5398.0 123.008629 5404.0 132.044708 2775.0 136.016663 59880.0 136.218613 3864.0 214.924515 3026.0 221.060867 40999.0 222.047424 4341.0 223.039932 6888.0 230.034836 3258.0 233.05954 22766.0 241.011703 16222.0 249.055695 607046.0 250.0439 20026.0 252.040283 14535.0 253.046204 3095.0 261.053101 104869.0 262.06308 3341.0 265.047485 4601.0 269.041687 20396.0 270.04895 5668.0 274.06076 44244.0 277.030579 6546.0 278.038422 32576.0 289.048035 113047.0 297.037323 58079.0 298.04425 21953.0 303.847351 5809.0 305.003113 4073.0 305.043121 129728.0 317.04306 304742.0 318.050415 128503.0 319.057434 11825.0 322.046265 10991.0 332.053986 73399.0 350.04068 417738.0 354.094452 11996.0 360.086456 3120.0 418.163574 1932442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114794 PEPMASS=250.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3,5-triprop-2-enyl-1,3,5-triazaperhydroine-2,4,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O INCHI=InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2 INCHIAUX=KOMNUTZXSVSERR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114794 SCANS=12360 53.00259 68181.0 53.03899 70114.0 53.041599 3611.0 53.997952 10302.0 54.034229 12047.0 55.054821 9075.0 56.01347 67827.0 56.0499 5514.0 58.065498 48118.0 61.551701 2683.0 65.038979 22912.0 66.046707 14494.0 68.049751 9530.0 68.914047 2513.0 69.988251 3596.0 69.992622 108261.0 70.029083 2451.0 70.065514 5186.0 79.05439 541925.0 81.070007 1166729.0 82.028793 96890.0 84.044449 115280.0 87.018913 173017.0 95.049294 4832.0 96.044067 2339.0 96.080902 13608.0 99.018768 41304.0 104.286179 2778.0 118.658363 2518.0 124.075607 5405.0 125.034554 14672.0 127.04995 78079.0 127.059982 4294.0 130.024368 97067.0 130.034454 4534.0 139.050461 4529.0 144.662857 2579.0 170.055588 299787.0 185.399796 3255.0 203.938202 13689.0 208.071136 44923.0 208.943466 4587.0 210.091766 2676.0 226.953751 5464.0 249.970245 2842.0 250.117767 47834.0 250.178543 4556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114795 PEPMASS=272.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3,5-triprop-2-enyl-1,3,5-triazaperhydroine-2,4,6-trione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O INCHI=InChI=1S/C12H15N3O3/c1-4-7-13-10(16)14(8-5-2)12(18)15(9-6-3)11(13)17/h4-6H,1-3,7-9H2 INCHIAUX=KOMNUTZXSVSERR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114795 SCANS=12361 50.11982 2005.0 51.9179 1834.0 53.251141 2205.0 54.05518 1913.0 68.815437 2316.0 92.383324 2655.0 117.069489 10358.0 135.148666 2202.0 143.072327 3140.0 144.08046 364968.0 183.720657 2462.0 254.128464 23019.0 272.09903 21625.0 272.136383 6777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114796 PEPMASS=388.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(F)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C24H18FNO3/c1-2-28-19-13-9-17(10-14-19)23(27)20(15-16-7-11-18(25)12-8-16)24-26-21-5-3-4-6-22(21)29-24/h3-15H,2H2,1H3/b20-15+ INCHIAUX=AVJLGYYQROZYTL-HMMYKYKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114796 SCANS=12362 55.01844 517859.0 63.839371 120618.0 65.039093 16342278.0 71.454628 133298.0 73.479782 134915.0 92.369781 153104.0 93.03373 7985468.0 107.029167 490785.0 109.045029 266738.0 111.044167 8727022.0 120.036682 1051163.0 121.028618 5306519.0 121.036163 102355.0 123.023933 491977.0 123.061073 278990.0 133.045334 217939.0 136.032028 4458322.0 146.0401 1826754.0 147.025497 713091.0 149.060043 2135501.0 152.062424 205625.0 153.070084 2438121.0 159.06105 1920400.0 163.055634 135578.0 165.070312 539951.0 168.629028 134779.0 170.053101 707884.0 171.060608 820496.0 173.07663 2765504.0 181.064636 1943584.0 183.060577 22553824.0 190.065186 10261470.0 195.044983 141582.0 199.055557 1295077.0 200.063339 1801250.0 201.071152 22433480.0 208.055862 3813652.0 208.076111 781346.0 208.987595 218940.0 209.007523 146147.0 209.063461 3746067.0 210.071411 11885450.0 211.066345 2661549.0 212.070801 1253498.0 218.060043 534320.0 229.102371 19379942.0 236.070923 873861.0 237.058823 647755.0 237.114258 519871.0 238.066269 370571744.0 239.023788 307033.0 240.099869 449968.0 254.633606 149801.0 256.076782 44810752.0 259.763 130643.0 264.065948 778544.0 266.061066 16060946.0 279.094208 243303.0 284.071686 165244048.0 286.076202 186664.0 292.09552 479572.0 388.134003 87600288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114797 PEPMASS=410.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-fluorophenyl)prop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(F)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C24H18FNO3/c1-2-28-19-13-9-17(10-14-19)23(27)20(15-16-7-11-18(25)12-8-16)24-26-21-5-3-4-6-22(21)29-24/h3-15H,2H2,1H3/b20-15+ INCHIAUX=AVJLGYYQROZYTL-HMMYKYKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114797 SCANS=12363 51.656639 50537.0 55.832378 40179.0 78.207497 41433.0 78.465317 41624.0 82.394203 50398.0 92.370293 43861.0 112.301247 45696.0 121.109818 41663.0 130.222214 41890.0 154.070023 47845.0 159.995972 57718.0 233.367996 51219.0 324.747101 49433.0 354.272308 59263.0 410.116211 72709752.0 428.125946 239736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114798 PEPMASS=336.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114798 SCANS=12364 55.018349 11236.0 56.05003 49763.0 65.038986 173399.0 69.070236 1060622.0 69.449966 9032.0 70.222511 9333.0 70.943153 10107.0 72.241409 9933.0 77.039581 10786.0 82.554207 8673.0 84.081017 807773.0 85.888687 38715.0 86.096611 37113564.0 86.305267 19913.0 93.033783 89876.0 93.831284 9559.0 95.012932 22426.0 103.054176 18715.0 105.033401 731163.0 111.043877 22111.0 121.02829 196134.0 131.01268 216019.0 149.023254 8144182.0 152.061829 340372.0 153.070343 53062.0 156.319748 10083.0 165.069519 262619.0 166.077026 114856.0 167.033783 8695683.0 167.085251 889498.0 169.03775 14262.0 169.064804 40470.0 176.062286 13781.0 177.069366 165802.0 178.021088 11079.0 178.077728 46576.0 181.064423 108057.0 194.072739 73771.0 195.080246 1349272.0 205.063873 84201.0 209.344162 15275.0 222.066513 39960.0 223.075073 5083454.0 249.052017 12389.0 250.035187 16969.0 250.062302 205774.0 251.069824 29406896.0 252.110565 22826.0 253.084961 69843.0 334.554626 11112.0 335.151306 14630.0 336.158661 24663886.0 337.773407 14507.0 352.943146 15645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114799 PEPMASS=336.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114799 SCANS=12365 56.050011 8418.0 65.03891 27823.0 67.054703 4848.0 69.070267 220749.0 72.241707 4023.0 84.081039 151168.0 84.086838 4849.0 85.889763 4729.0 86.096657 7158036.0 86.304604 5457.0 92.371536 4752.0 93.033607 22223.0 105.033401 144748.0 121.028343 41398.0 131.012604 40196.0 138.645905 4610.0 146.036102 4617.0 149.023315 2004931.0 152.06189 73114.0 153.070389 8695.0 165.06987 52769.0 166.077499 27517.0 167.033829 1610215.0 167.085297 190197.0 169.067001 3783.0 177.069611 26645.0 178.077667 5458.0 181.065109 25197.0 194.072144 18919.0 195.080246 258654.0 205.063232 14999.0 209.081085 4483.0 220.185211 4223.0 223.075165 1055080.0 250.063019 39758.0 251.069992 6412710.0 252.10675 4023.0 253.085785 18127.0 308.16925 4263.0 317.457703 4329.0 336.158966 5367296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114800 PEPMASS=358.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114800 SCANS=12366 71.78656 3600.0 92.384827 4089.0 104.28878 2598.0 122.128616 3168.0 134.050186 3002.0 136.222885 3627.0 196.842865 2952.0 273.05191 4501694.0 274.223969 3281.0 291.062561 43555.0 314.078217 35528.0 358.140564 165015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114801 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114801 SCANS=12367 59.900291 2259.0 61.987789 4990.0 73.970886 2711.0 80.59816 2603.0 82.416801 3357.0 89.693199 2806.0 117.034363 3755.0 124.386093 2579.0 134.149902 2317.0 136.016342 4250.0 145.029251 3182.0 149.960495 2662.0 193.064957 5086.0 201.219116 2556.0 205.063629 3414.0 206.073715 3201.0 207.080032 4813.0 209.060349 6688.0 221.060272 46481.0 223.076385 3079.0 235.038376 2969.0 237.056732 4361.0 249.055069 116031.0 250.063187 298676.0 251.07132 84755.0 269.726562 2952.0 282.053192 1153085.0 284.057159 3050.0 334.144928 2059515.0 347.125854 2843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114802 PEPMASS=358.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114802 SCANS=12368 66.737228 2931.0 70.205757 2393.0 73.716293 2309.0 104.275307 2607.0 220.622864 2658.0 238.448715 2686.0 273.051971 1651076.0 291.062469 10822.0 300.094543 2830.0 308.868256 2791.0 314.079437 31664.0 358.140808 67909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114803 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12 INCHI=InChI=1S/C21H21NO3/c23-19-10-9-16-20(24)18(15-7-3-1-4-8-15)14-25-21(16)17(19)13-22-11-5-2-6-12-22/h1,3-4,7-10,14,23H,2,5-6,11-13H2 INCHIAUX=WRKNCGBLJWHTCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114803 SCANS=12369 54.598919 2604.0 61.987919 20143.0 66.75296 3349.0 78.280273 2475.0 79.253754 2481.0 82.410683 2447.0 83.120422 2774.0 114.586327 2371.0 118.671799 2734.0 129.975357 13492.0 138.513168 2796.0 193.06517 4485.0 209.060135 2997.0 212.827698 2811.0 221.061096 31185.0 237.056107 13095.0 249.055511 69414.0 249.239761 2830.0 250.063522 199220.0 251.071457 57109.0 282.053497 821050.0 284.058533 3030.0 334.145233 1449736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114804 PEPMASS=383.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C1CCCN1c1nc(-c2ccc(F)cc2)cs1 INCHI=InChI=1S/C21H19FN2O2S/c22-17-10-8-16(9-11-17)18-14-27-21(23-18)24-12-4-7-19(24)20(25)26-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2 INCHIAUX=FSDGTYAXLWTVMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114804 SCANS=12370 51.023521 3913.0 56.049961 6359.0 63.02335 6290.0 63.12022 3174.0 65.039017 356589.0 68.049873 3745.0 68.503014 3380.0 70.065529 23209.0 76.643387 3801.0 82.400284 3875.0 86.282059 3571.0 89.039124 4002.0 90.828552 5930.0 91.054367 8626883.0 91.280617 4876.0 103.865753 3452.0 109.045067 6743.0 120.037132 5864.0 132.080902 17041.0 152.009171 28741.0 153.01738 24512.0 165.016953 5506.0 180.027969 18293.0 193.035461 224756.0 205.017517 4888.0 205.035507 247016.0 206.04335 259180.0 212.1008 3312.0 219.038193 70749.0 220.046158 177417.0 230.042465 14510.0 233.955719 3722.0 245.054062 63428.0 245.081253 5073.0 247.069489 327482.0 248.077591 24407.0 275.063599 5244.0 280.066864 79133.0 291.059875 39631.0 292.06665 27069.0 337.117584 36153.0 383.121826 3147741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114805 PEPMASS=405.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C1CCCN1c1nc(-c2ccc(F)cc2)cs1 INCHI=InChI=1S/C21H19FN2O2S/c22-17-10-8-16(9-11-17)18-14-27-21(23-18)24-12-4-7-19(24)20(25)26-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2 INCHIAUX=FSDGTYAXLWTVMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114805 SCANS=12371 62.89547 2614.0 64.977707 9491.0 65.500839 2515.0 66.738968 3076.0 80.948013 4957.0 82.39608 3182.0 91.054169 12637.0 104.278091 3343.0 179.586212 3043.0 189.217682 2499.0 200.951553 3461.0 242.029938 3423.0 254.794601 2851.0 274.342896 2404.0 405.103638 1230442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114806 PEPMASS=251.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',6-Dimethylflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1 INCHI=InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 INCHIAUX=JAFAHOKDGKCLNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114806 SCANS=12372 59.049889 3095.0 65.039047 37517.0 67.018349 30133.0 67.054588 12743.0 68.997467 24365.0 79.049957 5087.0 79.054626 73817.0 89.323662 2950.0 91.05442 244791.0 92.375282 3697.0 95.049187 4525.0 98.984238 61476.0 103.053886 4629.0 105.033607 22457.0 105.069611 3028.0 107.041237 4929.0 107.049072 90979.0 109.064819 51539.0 115.054199 72874.0 117.069908 137205.0 119.049042 44611.0 119.059937 13070.0 125.059738 6015.0 133.970474 3759.0 135.044037 402050.0 143.049164 234154.0 143.06012 5943.0 150.070053 3137.0 152.062454 3292.0 153.05481 115708.0 153.068756 4643.0 155.086182 3694.0 157.966141 3241.0 165.069748 76164.0 166.07753 11369.0 167.085724 13877.0 178.077698 63373.0 179.085739 32649.0 180.093369 99747.0 189.070648 4668.0 190.077621 14885.0 191.085983 59545.0 192.09317 127498.0 193.101135 11190.0 195.079926 3945.0 195.117004 32683.0 199.018265 3175.0 203.085373 4428.0 204.939346 4615.0 205.101486 6439.0 208.088455 51381.0 209.096191 3556.0 218.072601 3545.0 220.623779 4046.0 221.096436 14050.0 223.110596 6826.0 233.095306 4187.0 236.083115 13576.0 250.100052 10033.0 251.106476 5543893.0 252.135925 4336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114807 PEPMASS=251.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',6-Dimethylflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1 INCHI=InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 INCHIAUX=JAFAHOKDGKCLNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114807 SCANS=12373 52.95438 2440.0 62.288639 2737.0 62.698891 2798.0 65.038887 31192.0 67.018127 21395.0 67.054451 6773.0 68.997322 18144.0 73.940399 3263.0 79.054367 64798.0 84.959503 4152.0 91.054237 217403.0 95.048897 3784.0 98.984047 19960.0 105.06945 3648.0 107.048988 82713.0 109.064682 38889.0 115.054024 58150.0 117.069672 122055.0 118.393806 2825.0 119.048927 51640.0 119.059891 14395.0 125.059303 4531.0 129.069687 4037.0 135.043854 354069.0 143.048965 215777.0 153.054535 88082.0 153.068329 6121.0 165.06955 55502.0 166.077682 6515.0 167.085083 14989.0 168.092834 3552.0 178.077454 4029.0 179.085297 19721.0 180.092972 82515.0 181.101166 5061.0 190.077469 6780.0 191.085526 44395.0 191.634613 3230.0 192.09285 86771.0 195.079773 2946.0 195.116302 33963.0 205.101059 11616.0 208.088196 43597.0 208.700485 3819.0 208.720276 7556.0 209.095764 3282.0 223.110825 7032.0 227.952377 3126.0 236.083282 15228.0 250.100143 5171.0 251.106155 4791409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114808 PEPMASS=273.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',6-Dimethylflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1 INCHI=InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 INCHIAUX=JAFAHOKDGKCLNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114808 SCANS=12374 58.960892 5054.0 60.97987 2163.0 84.959686 2578.0 92.370033 2570.0 104.275887 2409.0 118.64106 2514.0 136.192917 2663.0 136.2052 2094.0 145.271957 2196.0 155.974075 2960.0 157.622635 2169.0 238.449066 5233.0 273.088348 284081.0 273.163635 24771.0 291.099121 12548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114809 PEPMASS=273.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',6-Dimethylflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1 INCHI=InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3 INCHIAUX=JAFAHOKDGKCLNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114809 SCANS=12375 61.308029 2375.0 61.70573 2138.0 70.154663 2082.0 72.214684 2390.0 73.947639 3219.0 78.906517 2142.0 84.959747 3734.0 101.276382 2461.0 114.179733 2328.0 155.973938 2472.0 273.087952 143115.0 273.166412 14644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114810 PEPMASS=147.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,6-Dimethylbenzimidazole CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc[nH]c2cc1C INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114810 SCANS=12376 56.78046 664315.0 66.75499 588196.0 72.154877 602556.0 79.054977 632987.0 91.055 892177.0 93.07019 2636106.0 101.475677 694362.0 103.054367 1058285.0 104.304977 657277.0 106.065536 3301955.0 116.917793 855271.0 120.080872 12099864.0 131.060287 7888919.0 132.068207 40676248.0 145.075623 8584984.0 146.084824 1991968.0 147.091629 507485408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114811 PEPMASS=145.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,6-Dimethylbenzimidazole CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc[nH]c2cc1C INCHI=InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) INCHIAUX=LJUQGASMPRMWIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114811 SCANS=12377 60.320438 1915.0 62.861099 2504.0 101.060669 4434.0 115.920464 2208.0 121.376068 1947.0 130.054428 2496.0 143.061722 15407.0 144.069458 9117.0 145.077194 649093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114812 PEPMASS=192.097 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=FQFJIJMMCVBRBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114812 SCANS=12378 50.455589 10179.0 51.023529 20341.0 55.01828 84672.0 61.010979 100913.0 63.02346 21702.0 65.038918 1648807.0 65.077766 9775.0 66.042183 50391.0 66.729263 9456.0 67.050507 23189.0 67.054588 485823.0 68.997459 14203.0 70.958282 9375.0 72.937523 14970.0 77.039108 47850.0 78.046494 180891.0 79.054497 16110.0 81.033737 61752.0 86.433601 11311.0 89.039146 13173.0 91.054291 18344430.0 92.049553 420197.0 92.057587 804794.0 93.069893 5379400.0 94.073174 223606.0 95.049004 233337.0 103.053833 12560.0 104.049271 21700.0 104.264122 12840.0 105.044594 42507.0 106.041183 1973889.0 107.049492 381268.0 108.052177 16177.0 109.06469 2078193.0 110.067612 70534.0 118.052368 23648.0 119.06031 9088164.0 120.064178 370506.0 120.940628 13264.0 121.064636 23617972.0 122.067917 1148188.0 124.051697 1210923.0 125.054947 47085.0 131.060211 692844.0 131.563171 10786.0 132.068069 6154311.0 133.071259 286895.0 138.067352 16228.0 143.060699 15041.0 144.067596 25275.0 145.075851 30859588.0 146.079453 1823949.0 150.95076 109031.0 158.611465 10497.0 168.961273 24490.0 176.084518 15540.0 192.096603 3926022.0 192.59819 721379.0 206.081345 11190.0 208.771332 11797.0 208.791672 40879.0 213.994537 10235.0 219.091156 274660.0 220.094925 15306.0 221.106873 1157602.0 222.110687 150638.0 223.085327 42197.0 223.121872 140341.0 224.125916 14129.0 233.106781 925379.0 234.113251 216871.0 237.101746 57901.0 251.117416 357141.0 251.147034 14826.0 252.124603 202092.0 253.128693 16286.0 261.113037 25349.0 262.119537 48988.0 263.12854 15770519.0 264.131561 1821411.0 303.373047 11121.0 303.407135 11863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114813 PEPMASS=383.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=FQFJIJMMCVBRBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114813 SCANS=12379 50.275631 6497.0 51.365181 5213.0 55.148251 5901.0 65.038902 58475.0 67.054642 13239.0 78.046608 6070.0 78.353539 6702.0 78.357559 6267.0 82.38179 6913.0 82.635643 5344.0 89.770073 6024.0 90.291321 5331.0 91.054237 457173.0 92.049477 51547.0 93.069939 427797.0 95.049156 6269.0 104.049057 9533.0 105.069656 5820.0 106.041237 84537.0 106.049393 7374.0 106.052109 8165.0 107.048828 41050.0 107.06015 36422.0 109.064713 103807.0 118.051903 16075.0 119.060303 2921915.0 121.064667 2428012.0 124.051613 65069.0 131.060303 1190093.0 132.0681 3724004.0 133.039841 13056.0 133.065628 9902.0 133.075729 268692.0 133.087204 11209.0 134.047363 21913.0 143.06012 216425.0 144.068085 1926031.0 145.075882 1497794.0 146.083725 30054.0 147.054733 26347.0 147.080048 105380.0 148.062119 11945.0 156.067947 42306.0 157.075867 2246210.0 158.083481 10957.0 159.055191 443842.0 159.0914 81274.0 170.071655 6198.0 176.058075 11078.0 193.427994 5564.0 194.083008 11405.0 205.075638 9404.0 207.090775 38124.0 219.091339 1535010.0 220.100204 12417.0 221.106979 1476253.0 222.114349 72322.0 223.086594 65201.0 223.122391 198473.0 232.09877 45327.0 233.106934 3856187.0 234.088974 42767.0 234.114655 127298.0 235.086014 476417.0 235.120575 24163.0 236.094238 65176.0 237.101715 523673.0 247.097549 67162.0 249.10199 354235.0 250.109848 227383.0 251.117371 1125852.0 252.125031 37445.0 253.132736 26577.0 260.105133 24284.0 261.113068 14675211.0 262.120819 4392491.0 265.132935 7491756.0 275.128632 45384.0 351.158661 48313.0 382.1763 14333.0 383.185883 20198078.0 385.13446 7205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114814 PEPMASS=381.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=FQFJIJMMCVBRBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114814 SCANS=12380 92.671387 3554.0 104.278931 3919.0 106.042229 98274.0 107.050003 17377.0 108.021049 7200.0 117.045624 205426.0 118.648277 3294.0 121.029388 4594.0 122.554024 3355.0 130.042023 4267.0 130.053345 153943.0 131.061234 2947186.0 133.041214 3390.0 137.684052 3445.0 138.032043 95515.0 141.046097 31753.0 143.061096 55002.0 145.040451 508021.0 145.07634 15607.0 146.961426 5184.0 162.043274 377357.0 163.051102 170156.0 207.898392 7514.0 207.921265 16615.0 217.07695 596927.0 219.092529 7062.0 231.092819 41351.0 232.08783 4257.0 233.071777 61499.0 234.079391 17683.0 235.087753 225375.0 249.103149 181599.0 257.082428 7213.0 259.098907 4150326.0 260.106537 14125.0 261.066528 69466.0 263.12027 8223.0 273.114868 93315.0 275.131378 28224.0 292.096741 22743.0 347.131348 6261.0 349.14563 105669.0 379.221313 4010.0 381.172546 5786490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114815 PEPMASS=417.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,3-dibenzimidazol-2-ylpropyl)-2-methoxybenzene CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H22N4O/c1-29-22-13-7-2-8-16(22)14-17(24-27-20-11-5-6-12-21(20)28-24)15-23-25-18-9-3-4-10-19(18)26-23/h2-13,17H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=FQFJIJMMCVBRBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114815 SCANS=12381 71.01693 2833.0 73.950813 2945.0 82.39521 2894.0 87.095573 2244.0 87.629608 2478.0 107.66478 2595.0 117.045776 13339.0 126.697952 2921.0 130.053894 4736.0 131.061569 209363.0 138.031494 2958.0 145.040848 43689.0 162.043701 13877.0 163.050766 17295.0 212.116211 2808.0 217.077438 29577.0 235.087234 25759.0 249.10405 21527.0 259.098999 283667.0 261.066467 3490.0 273.116333 2851.0 292.094757 3861.0 325.860199 2879.0 349.146881 3586.0 381.172516 534981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114816 PEPMASS=277.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[d]1,3-dioxolan-5-yl-N-(4,5-dimethyl(1,3-thiazol-2-yl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(N=C(O)c2ccc3c(c2)OCO3)sc1C INCHI=InChI=1S/C13H12N2O3S/c1-7-8(2)19-13(14-7)15-12(16)9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3,(H,14,15,16) INCHIAUX=YXOMAJLINPGXEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114816 SCANS=12382 50.01564 14191.0 50.436611 3551.0 50.785511 3849.0 50.824478 3616.0 51.023571 5562.0 53.00267 59238.0 55.01836 118909.0 58.540569 3277.0 59.44062 3788.0 62.0158 4240.0 63.02039 3995.0 63.02359 13517.0 65.038986 463955.0 67.018242 51590.0 68.997482 453804.0 69.033913 23929.0 71.013199 34185.0 71.539513 4019.0 73.947701 3683.0 78.196388 4603.0 84.959953 35615.0 85.010712 4655.0 87.026237 6652.0 91.018303 5272.0 92.37059 3696.0 95.012833 380533.0 109.028664 35366.0 121.028503 23640.0 125.023102 118552.0 130.031708 47716.0 137.022919 29452.0 139.038925 83913.0 148.038284 5389.0 149.02327 17302624.0 155.027359 160708.0 259.053162 474079.0 277.063751 5681747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114817 PEPMASS=299.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[d]1,3-dioxolan-5-yl-N-(4,5-dimethyl(1,3-thiazol-2-yl))carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(N=C(O)c2ccc3c(c2)OCO3)sc1C INCHI=InChI=1S/C13H12N2O3S/c1-7-8(2)19-13(14-7)15-12(16)9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3,(H,14,15,16) INCHIAUX=YXOMAJLINPGXEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114817 SCANS=12383 54.36409 1925.0 92.374657 2604.0 100.753212 2434.0 112.24144 2151.0 117.050957 2980.0 118.650368 2322.0 211.947006 3569.0 299.045715 1152197.0 317.059509 2947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114818 PEPMASS=275.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[d]1,3-dioxolan-5-yl-N-(4,5-dimethyl(1,3-thiazol-2-yl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(N=C(O)c2ccc3c(c2)OCO3)sc1C INCHI=InChI=1S/C13H12N2O3S/c1-7-8(2)19-13(14-7)15-12(16)9-3-4-10-11(5-9)18-6-17-10/h3-5H,6H2,1-2H3,(H,14,15,16) INCHIAUX=YXOMAJLINPGXEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114818 SCANS=12384 61.924671 2040.0 68.995377 3163.0 73.95713 3104.0 82.400414 2382.0 91.472076 2312.0 92.382103 2792.0 92.995651 27996.0 93.034538 46776.0 99.925972 2764.0 118.029922 29811.0 121.02916 14986.0 126.025726 15563.0 127.033257 9297.0 130.946121 2437.0 130.991791 3723.0 138.909912 3126.0 156.92038 4240.0 157.975845 2877.0 158.987152 3234.0 161.035446 56939.0 189.03035 273645.0 206.897385 4920.0 254.986191 43273.0 274.993286 13806.0 275.049316 191473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114819 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114819 SCANS=12385 52.903481 4862.0 57.1502 4870.0 69.889908 11238.0 77.340828 5240.0 84.959709 7412.0 89.038788 64601.0 91.054497 13135.0 92.049606 30871.0 92.383774 5557.0 102.47625 5581.0 103.054077 76439.0 104.049767 6478.0 104.291618 8673.0 105.03347 35908.0 109.670151 5622.0 116.049347 208651.0 120.044243 63254.0 132.044891 7706.0 133.028702 30154.0 134.059906 12637.0 136.039032 6584.0 144.044464 88476.0 152.060547 7557.0 160.038467 70803.0 162.054794 871001.0 164.033508 22837.0 165.069382 79283.0 167.08522 77799.0 168.079987 23105.0 178.049362 87837.0 180.080078 46837.0 188.034317 71275.0 191.072632 66926.0 192.08017 66175.0 193.087784 102456.0 194.095642 134446.0 196.074005 53428.0 204.080841 125658.0 206.044708 605438.0 208.679581 22259.0 210.090805 28904.0 220.075424 1469454.0 221.082214 168062.0 221.106369 6508.0 222.091019 3720481.0 224.069962 9767.0 238.088348 11954.0 248.070068 604038.0 253.075302 8409.0 264.95108 9784.0 265.07373 29748.0 266.08075 33141078.0 267.215973 12248.0 294.111908 17787268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114820 PEPMASS=292.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114820 SCANS=12386 61.58239 2475.0 68.320396 2765.0 73.967758 3536.0 111.496986 2724.0 116.049881 4164.0 130.041809 6358.0 139.864624 3020.0 144.044952 3267.0 145.065887 33094.0 154.485657 2616.0 166.066284 9503.0 170.059921 3978.0 186.055405 3936.0 188.070618 4693.0 190.066391 3481.0 198.055237 11301.0 200.071747 4714.0 207.068329 15556.0 218.060852 17528.0 219.069962 10788.0 220.076736 2280761.0 222.055817 286913.0 223.06424 21636.0 227.058731 35038.0 235.064026 22513.0 236.071121 14167.0 255.052216 3428.0 264.066589 309471.0 292.098236 1866013.0 292.131653 89110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114821 PEPMASS=587.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114821 SCANS=12387 61.72234 2953.0 65.387321 2881.0 66.745102 3085.0 80.65284 3540.0 82.399933 3550.0 89.038849 7649.0 104.290298 3536.0 116.049591 15836.0 151.492798 3057.0 162.054855 48037.0 162.69577 3332.0 165.069794 5879.0 178.049179 4843.0 191.071976 6299.0 194.095398 3797.0 196.075134 3444.0 204.080917 5711.0 206.045013 24884.0 220.075775 76456.0 221.084686 15336.0 222.09108 186599.0 248.069931 41208.0 266.080811 3833265.0 294.112 2124277.0 458.24231 3801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114822 PEPMASS=585.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114822 SCANS=12388 53.84594 2601.0 60.552052 2752.0 64.083633 3016.0 65.812202 3111.0 103.951347 2550.0 110.828293 2743.0 118.675377 3491.0 205.937149 3653.0 209.768509 5545.0 220.076675 284625.0 222.056717 33618.0 229.879318 3389.0 264.066742 90572.0 292.098114 359339.0 406.100342 3170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114823 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114823 SCANS=12389 54.557381 2031.0 56.81543 1925.0 60.58614 2263.0 71.014053 2382.0 74.258873 2581.0 82.392357 3392.0 126.463463 2186.0 162.05484 5549.0 163.149857 2524.0 179.14415 2556.0 206.045792 4921.0 215.189606 2442.0 220.076721 18371.0 222.091187 59625.0 248.070297 5359.0 266.081207 1281050.0 294.112396 713592.0 341.570251 2856.0 538.611755 2855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114824 PEPMASS=292.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-oxo-2-phenylhydroquinoline-6-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C18H15NO3/c1-2-22-18(21)13-8-9-15-14(10-13)17(20)11-16(19-15)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,20) INCHIAUX=MGUKTDNBGKTMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114824 SCANS=12390 53.89756 2024.0 56.31073 2279.0 79.957169 63953.0 79.962433 3015.0 80.956779 3354.0 104.288681 2824.0 105.623161 2354.0 111.80117 2217.0 116.333511 2183.0 118.656067 2965.0 170.079773 1978.0 210.11644 3054.0 218.293472 2326.0 220.077057 448807.0 222.056747 61972.0 223.064316 5689.0 226.211044 2558.0 227.059311 9201.0 236.073364 2559.0 245.878555 2623.0 263.890106 10044.0 264.066803 63451.0 292.098328 390044.0 292.162079 47151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114825 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-(8,8-dimethyl-7,8,9-trihydro-2H,3H-1,4-dioxano[5,6-g]isoquinolin-6-yli dene)acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=C1NC(C)(C)Cc2cc3c(cc21)OCCO3 INCHI=InChI=1S/C17H21NO4/c1-4-20-16(19)9-13-12-8-15-14(21-5-6-22-15)7-11(12)10-17(2,3)18-13/h7-9,18H,4-6,10H2,1-3H3/b13-9- INCHIAUX=OWMCAYUFQXEJGA-LCYFTJDESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114825 SCANS=12391 53.22887 146638.0 55.054909 187440.0 70.373688 138228.0 74.908096 134724.0 82.410263 157285.0 84.04454 2325539.0 89.449547 142239.0 103.054337 167479.0 115.054092 1092261.0 117.070168 176779.0 128.050262 297884.0 128.062271 581959.0 130.041687 563226.0 131.085953 993674.0 132.080933 154667.0 133.054108 177742.0 134.961746 145521.0 136.052139 337867.0 141.070221 632736.0 143.085342 5402089.0 143.097733 178743.0 144.044556 245575.0 144.056931 2208527.0 144.081787 165206.0 145.065887 273128.0 149.059509 6984375.0 149.072235 283447.0 156.044144 251226.0 157.065536 275868.0 157.100739 236389.0 159.044342 211153.0 159.080322 2952944.0 160.075867 879547.0 161.059509 300916.0 163.076035 733291.0 169.064758 192216.0 171.08017 2336889.0 171.09285 167361.0 172.088638 811057.0 173.059586 3787064.0 174.054611 13148280.0 174.091629 996855.0 175.075653 675834.0 176.034424 194449.0 184.075409 686460.0 185.06012 721128.0 185.097061 202222.0 186.067139 6403630.0 187.075485 8083850.0 188.069519 14282567.0 189.058884 299341.0 189.092422 4845674.0 190.049866 256005.0 190.08638 932542.0 191.106369 4159889.0 199.075211 1614717.0 200.083847 32847880.0 201.07605 3768113.0 202.084824 4789935.0 203.106918 4623262.0 204.066193 1138629.0 212.069321 182000.0 213.090714 69759544.0 214.04985 195876.0 214.084412 175574.0 215.057129 3677776.0 215.108017 59773572.0 216.066681 5613262.0 216.101349 38099956.0 217.085678 1455861.0 217.109909 1450964.0 218.080688 15241855.0 220.096191 296078.0 228.064774 263963.0 229.073105 327127.0 230.077728 822382.0 230.117126 30588114.0 231.125412 308697.0 232.132736 13118511.0 233.068329 3420721.0 234.076004 2436222.0 240.101456 4057301.0 241.08493 3654351.0 242.078964 195946.0 243.088974 2700883.0 258.112061 111499736.0 259.096863 639771.0 260.089203 1115068.0 261.098114 914608.0 276.122528 98420424.0 288.121124 1080426.0 304.153687 309165536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114826 PEPMASS=326.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-(8,8-dimethyl-7,8,9-trihydro-2H,3H-1,4-dioxano[5,6-g]isoquinolin-6-yli dene)acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=C1NC(C)(C)Cc2cc3c(cc21)OCCO3 INCHI=InChI=1S/C17H21NO4/c1-4-20-16(19)9-13-12-8-15-14(21-5-6-22-15)7-11(12)10-17(2,3)18-13/h7-9,18H,4-6,10H2,1-3H3/b13-9- INCHIAUX=OWMCAYUFQXEJGA-LCYFTJDESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114826 SCANS=12392 67.017532 2103.0 73.40731 2041.0 76.477127 2135.0 109.490997 2571.0 214.816162 2314.0 218.773895 2289.0 222.753418 2725.0 326.135559 344598.0 347.111603 2220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114827 PEPMASS=184.1 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=GAODIMGJPXDDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114827 SCANS=12393 51.023529 10231.0 53.039108 12732.0 63.006969 8232.0 63.02367 6916.0 65.038727 65650.0 66.384071 4830.0 72.93718 11948.0 77.038452 69865.0 79.054459 1883974.0 80.057831 56113.0 81.033348 39234.0 90.047447 7224.0 91.054771 7624.0 92.0494 236810.0 93.051987 6832.0 95.049149 130147.0 101.94973 27990.0 103.054153 1042014.0 104.049767 11997.0 104.057869 42982.0 104.791473 36843.0 105.069801 27855656.0 105.349648 33265.0 106.07299 1413883.0 107.059792 43029.0 113.963226 10162.0 118.052437 10370.0 118.064163 9077.0 119.060272 4644099.0 119.960129 9669.0 120.054916 7215.0 120.063667 210857.0 131.050598 7209.0 131.060318 531355.0 132.068069 3658828.0 133.071289 183293.0 143.061356 9149.0 144.0681 75471.0 144.623474 18468.0 145.075867 17822516.0 145.530014 24327.0 145.979523 9439.0 146.079468 994725.0 150.128616 9624.0 161.001617 158558.0 184.099213 1390249.0 184.600891 256474.0 208.099747 29703.0 219.09346 7769.0 220.099808 26300.0 221.107269 56954.0 233.107407 7999.0 235.122375 1392296.0 236.129608 680535.0 237.132782 69349.0 262.026154 8058.0 262.120483 11572.0 263.12851 8178036.0 264.1315 958892.0 264.239227 5732.0 268.120392 24316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114828 PEPMASS=367.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=GAODIMGJPXDDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114828 SCANS=12394 63.88205 8792.0 65.039093 20640.0 81.167374 8382.0 82.39077 10256.0 91.054161 103347.0 92.049477 130971.0 103.054237 12074.0 104.049309 43452.0 105.069748 1202394.0 106.052231 12609.0 107.060097 114071.0 115.054581 37741.0 116.061867 16413.0 117.069733 140608.0 118.052711 45328.0 119.060272 4735498.0 129.070114 35329.0 130.065445 10665.0 131.060287 3031675.0 132.068054 1678406.0 133.03949 10044.0 133.075775 595225.0 134.046799 12188.0 143.060165 229361.0 144.068039 2357215.0 145.075836 2578353.0 147.055313 20884.0 156.068069 122686.0 156.081497 15003.0 157.075851 4618408.0 158.084045 14968.0 159.05513 588902.0 176.057022 13940.0 206.084503 11086.0 207.092346 14471.0 208.098953 78917.0 210.502075 13813.0 219.091034 333136.0 220.099075 811204.0 221.107178 159204.0 233.106537 313617.0 234.089371 44634.0 234.115021 209845.0 235.122498 4501558.0 236.13031 891651.0 237.139252 63707.0 247.097565 83546.0 247.120758 75523.0 248.129822 19122.0 249.138138 17928818.0 260.103882 10510.0 261.112976 15901100.0 262.120728 6421990.0 263.128296 13461.0 268.120056 40478.0 326.007172 9985.0 344.014801 43623.0 352.16922 15470.0 361.024292 10449.0 362.026306 171145.0 366.18573 15512.0 367.190887 30078942.0 380.037323 18502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114829 PEPMASS=365.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=GAODIMGJPXDDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114829 SCANS=12395 50.59922 2800.0 56.95771 2587.0 57.94698 3410.0 63.908192 2715.0 64.119072 2788.0 67.242378 3262.0 81.588631 3405.0 82.399117 4109.0 104.288177 3357.0 117.045723 79479.0 121.803192 2980.0 130.05368 44306.0 131.061401 490752.0 133.076782 7161.0 141.044846 4252.0 143.061264 17723.0 145.040665 48869.0 162.043335 165404.0 163.050781 18586.0 207.864914 9568.0 223.090973 2758.0 231.092056 15420.0 233.108292 582745.0 246.657318 3304.0 247.12384 70853.0 259.098816 1903673.0 260.107361 6222.0 292.09787 20532.0 303.40213 3154.0 329.605011 3042.0 365.177399 2729616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114830 PEPMASS=401.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-benzimidazol-2-yl-1-[(4-methylphenyl)methyl]ethyl}benzimidazole CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C24H22N4/c1-16-10-12-17(13-11-16)14-18(24-27-21-8-4-5-9-22(21)28-24)15-23-25-19-6-2-3-7-20(19)26-23/h2-13,18H,14-15H2,1H3,(H,25,26)(H,27,28) INCHIAUX=GAODIMGJPXDDHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114830 SCANS=12396 67.951958 2321.0 100.020317 2516.0 104.031197 2456.0 104.854187 2450.0 112.985077 4004.0 117.046013 3411.0 127.72261 2398.0 131.06134 29366.0 145.040802 5694.0 160.762802 2538.0 162.043396 4918.0 165.421112 2537.0 197.802994 2292.0 208.394852 3087.0 208.415283 11108.0 233.108429 59867.0 247.123627 5341.0 259.098846 167824.0 287.046265 4677.0 292.095886 5241.0 313.030762 13806.0 365.177338 412100.0 401.010651 5215.0 655.920593 3672.0 805.232178 2960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114831 PEPMASS=374.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(7S)-14-((hydroxyimino)ethyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadec-13-en-5-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=NO)C4(C)CCC32)C1 INCHI=InChI=1S/C23H35NO3/c1-14(24-26)19-7-8-20-18-6-5-16-13-17(27-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h7,16-18,20-21,26H,5-6,8-13H2,1-4H3/b24-14-/t16-,17?,18?,20?,21?,22?,23?/m0/s1 INCHIAUX=RXZQACCASWKYSX-UMSCKUSXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114831 SCANS=12397 50.015839 3485.0 53.039089 19379.0 55.054691 29874.0 56.049961 15934.0 57.070229 3436.0 60.04483 62147.0 65.038933 15220.0 66.737534 3523.0 67.054573 198917.0 69.070213 40898.0 69.77462 3847.0 70.065453 30001.0 71.073128 5768.0 73.946289 3700.0 74.060318 44435.0 75.351631 3203.0 76.83181 3612.0 77.038658 6215.0 79.054443 420330.0 81.070091 286331.0 81.13443 2913.0 82.065147 5983.0 83.072853 7270.0 83.085854 24977.0 84.044411 30745.0 84.080917 206398.0 86.060112 52543.0 91.054291 291100.0 92.061729 3524.0 93.069908 349492.0 94.065422 27670.0 95.048988 4792.0 95.085487 236449.0 96.080772 26181.0 97.088623 4192.0 98.060028 12201.0 100.075684 90859.0 101.486237 3284.0 103.053917 13632.0 105.069771 424629.0 107.085388 541318.0 108.080727 41793.0 109.088379 13453.0 109.101097 85246.0 110.059776 16283.0 110.096497 8054.0 112.07563 63561.0 113.347366 3710.0 114.090767 5866.0 115.054077 4971.0 117.069717 84142.0 118.064377 5088.0 119.085411 659264.0 120.080582 32003.0 121.089394 11547.0 121.101021 131748.0 122.096191 23778.0 123.104263 5097.0 123.115952 5823.0 124.075539 96326.0 126.091232 38363.0 129.069397 27000.0 130.077499 7104.0 131.085342 160135.0 132.080826 6509.0 132.093048 5201.0 132.141647 3477.0 133.100998 214628.0 134.096161 50134.0 135.079315 5335.0 135.104172 33597.0 135.116562 84463.0 136.111893 79964.0 138.091446 27063.0 142.077835 7381.0 143.085144 55246.0 144.092834 17591.0 145.100906 253330.0 146.096115 21604.0 146.108337 4977.0 147.104858 12607.0 147.116531 258439.0 148.111816 33359.0 149.119766 13553.0 149.132248 60012.0 150.091354 13510.0 152.107101 23866.0 155.085587 6308.0 156.093277 5395.0 157.101105 66547.0 158.095566 5780.0 158.10907 7910.0 159.116577 227599.0 160.112015 28057.0 160.124893 5148.0 161.132233 578246.0 162.12735 18386.0 164.106918 17278.0 166.122299 4101.0 169.100632 17415.0 170.108978 8351.0 171.116577 76562.0 172.111008 4377.0 173.11647 7675.0 173.132324 172860.0 174.125809 37005.0 174.140854 19073.0 175.148209 90906.0 176.107086 4895.0 176.143188 15786.0 178.121964 45595.0 180.137878 13953.0 183.116776 19161.0 185.13237 64574.0 186.12619 8078.0 187.148376 88576.0 188.141235 29239.0 188.158722 6593.0 189.150452 6170.0 190.122955 4617.0 190.158386 6273.0 191.165878 8155.0 192.137863 43971.0 194.152802 3751.0 197.131256 14431.0 199.148056 44987.0 200.141281 5122.0 201.164383 4462.0 202.15921 7189.0 203.166367 12293.0 204.17543 6333.0 206.153854 24282.0 211.147766 7019.0 213.163727 18646.0 215.180206 4422.0 218.154068 5115.0 220.167999 28149.0 225.163208 14590.0 227.178116 13080.0 239.178146 14470.0 241.195374 4370.0 253.194656 4778.0 254.189697 7189.0 255.210007 72738.0 267.208557 4782.0 268.204559 21128.0 281.2258 22425.0 282.220917 29199.0 286.215973 56554.0 296.235077 19705.0 297.243774 5055.0 297.492737 3595.0 298.253296 4837.0 314.210419 15662.0 314.246887 167257.0 315.228912 6010.0 328.225403 13830.0 341.247223 15047.0 342.241425 48674.0 346.237091 40999.0 356.256866 7873.0 357.263977 31404.0 372.101929 3607.0 372.401123 3537.0 374.267853 3580122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114832 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-3-methyl-4-phenylpyrazolyl 3,5-dimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)n2nc(C)c(-c3ccccc3)c2N)c1 INCHI=InChI=1S/C19H19N3O3/c1-12-17(13-7-5-4-6-8-13)18(20)22(21-12)19(23)14-9-15(24-2)11-16(10-14)25-3/h4-11H,20H2,1-3H3 INCHIAUX=YZXNSLJMRUVOJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114832 SCANS=12398 51.02351 5941.0 53.039082 97786.0 55.018299 6147.0 55.054729 4117.0 59.147652 3153.0 62.852982 2648.0 65.038887 13108.0 66.046608 21576.0 68.026047 35330.0 68.997543 6706.0 69.03392 7707.0 77.03875 26864.0 79.018082 44531.0 79.05455 127058.0 81.033836 22885.0 81.070183 26554.0 83.049179 7157.0 84.95993 4745.0 87.532944 2733.0 91.054367 3822.0 92.025833 55115.0 93.033653 15732.0 94.041382 82821.0 95.049316 54629.0 96.020737 4090.0 98.036201 5642.0 104.290756 3157.0 105.033524 18470.0 105.044632 13546.0 107.012627 49343.0 107.049049 20469.0 109.064796 180576.0 111.044113 12769.0 114.761673 3270.0 118.657433 3372.0 122.036209 1173923.0 125.059692 245767.0 125.067574 3289.0 135.05513 75365.0 137.059525 51449.0 148.075119 4568.0 155.070206 2128649.0 164.507187 4512.0 165.054596 4330279.0 178.085861 36597.0 189.054718 16633.0 231.065323 6942.0 305.817047 3520.0 338.149292 316973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114833 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-3-methyl-4-phenylpyrazolyl 3,5-dimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)n2nc(C)c(-c3ccccc3)c2N)c1 INCHI=InChI=1S/C19H19N3O3/c1-12-17(13-7-5-4-6-8-13)18(20)22(21-12)19(23)14-9-15(24-2)11-16(10-14)25-3/h4-11H,20H2,1-3H3 INCHIAUX=YZXNSLJMRUVOJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114833 SCANS=12399 71.161713 2126.0 82.39669 3041.0 104.285843 2617.0 118.43084 2789.0 166.23259 2912.0 177.567856 2442.0 183.738007 2498.0 336.885834 2801.0 355.346497 2808.0 360.131287 453316.0 378.145691 2948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114834 PEPMASS=335.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-diethyl{3-methoxy-4-[(2-methyl(1,3-thiazol-4-yl))methoxy]phenyl}carboxamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCc2csc(C)n2)c(OC)c1 INCHI=InChI=1S/C17H22N2O3S/c1-5-19(6-2)17(20)13-7-8-15(16(9-13)21-4)22-10-14-11-23-12(3)18-14/h7-9,11H,5-6,10H2,1-4H3 INCHIAUX=NUUXBDNYONRYMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114834 SCANS=12400 59.967041 22275.0 61.011051 6990.0 70.995407 2177111.0 72.044769 317621.0 72.0812 6034.0 72.663513 3002.0 74.096718 54413.0 82.413567 3925.0 95.049057 4186.0 100.075729 450642.0 112.021553 3469237.0 113.029404 24891.0 121.027893 7766.0 123.04351 7825.0 123.054863 4125.0 125.723518 4021.0 130.03215 945586.0 133.010422 7476.0 135.044006 6015.0 137.022949 5154.0 139.086716 4065.0 149.023422 95454.0 149.059692 3340.0 150.013092 14225.0 151.03894 177093.0 151.0522 7443.0 153.047668 34727.0 154.025909 69727.0 161.005173 36225.0 163.038132 35934.0 165.053604 3053.0 172.079025 6023.0 176.070496 6446.0 177.054733 25245.0 178.007935 57052.0 179.016052 3383.0 185.110519 17529.0 189.001144 3889.0 189.040085 4035.0 191.039795 29797.0 193.031586 110050.0 196.573837 3277.0 202.032349 13254.0 203.040573 10149.0 204.065155 17260.0 206.003281 13556.0 206.063873 7151.0 218.026428 24242.0 219.034531 91749.0 220.042389 22804.0 221.026627 36448.0 222.112274 58902.0 224.128937 12137.0 234.058273 19845.0 247.02948 289047.0 262.053009 1849799.0 335.14212 486907.0 335.178772 15207.0 335.217194 13383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114835 PEPMASS=357.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-diethyl{3-methoxy-4-[(2-methyl(1,3-thiazol-4-yl))methoxy]phenyl}carboxamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCc2csc(C)n2)c(OC)c1 INCHI=InChI=1S/C17H22N2O3S/c1-5-19(6-2)17(20)13-7-8-15(16(9-13)21-4)22-10-14-11-23-12(3)18-14/h7-9,11H,5-6,10H2,1-4H3 INCHIAUX=NUUXBDNYONRYMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114835 SCANS=12401 56.965248 6035.0 57.997211 2432.0 67.864861 2384.0 82.405144 2817.0 90.976624 3422.0 92.387329 2991.0 118.663887 2565.0 121.258759 3129.0 123.055267 3325.0 138.027588 3895.0 173.02095 142909.0 221.081436 3116.0 230.078476 3336.0 244.094116 33293.0 245.073303 6042.0 245.102188 186556.0 255.165894 2916.0 284.035614 32421.0 286.127472 4392.0 298.57489 2936.0 305.858368 3910.0 306.455383 2514.0 333.853088 5137.0 336.123199 40115.0 336.624115 48920.0 339.133636 2931.0 344.066986 3813.0 357.124084 2478911.0 358.596069 2610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114836 PEPMASS=381.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(5-(1,2,4-triazolyl)adamantanyl)carb oxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccc2c(c1)OCO2)C12CC3CC(C1)CC(n1cncn1)(C3)C2 INCHI=InChI=1S/C21H24N4O3/c26-19(23-9-14-1-2-17-18(4-14)28-13-27-17)20-5-15-3-16(6-20)8-21(7-15,10-20)25-12-22-11-24-25/h1-2,4,11-12,15-16H,3,5-10,13H2,(H,23,26) INCHIAUX=AXMBKMAQAXZRRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114836 SCANS=12402 51.023788 23253.0 53.067749 4340.0 56.361359 4460.0 62.641102 3416.0 63.175671 4261.0 67.054749 4840.0 77.038544 47031.0 79.054588 210856.0 81.033318 4272.0 81.070396 5555.0 84.960007 4243.0 91.054482 116183.0 93.070061 9950.0 95.049156 21678.0 95.761101 4309.0 96.044601 5216.0 98.060158 8970.0 105.033432 83704.0 105.069946 286800.0 107.08551 7106.0 119.085327 17412.0 133.101288 479000.0 134.060196 18437.0 135.044052 17974342.0 145.100555 7766.0 147.116776 28230.0 161.09613 95544.0 162.12796 17234.0 180.100372 4687.0 190.122574 183788.0 312.158966 2614506.0 381.191711 5697889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114837 PEPMASS=425.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(5-(1,2,4-triazolyl)adamantanyl)carb oxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccc2c(c1)OCO2)C12CC3CC(C1)CC(n1cncn1)(C3)C2 INCHI=InChI=1S/C21H24N4O3/c26-19(23-9-14-1-2-17-18(4-14)28-13-27-17)20-5-15-3-16(6-20)8-21(7-15,10-20)25-12-22-11-24-25/h1-2,4,11-12,15-16H,3,5-10,13H2,(H,23,26) INCHIAUX=AXMBKMAQAXZRRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114837 SCANS=12403 50.048 2560.0 57.38493 2347.0 58.580799 2360.0 66.0084 2280.0 68.025009 18320.0 72.2463 2390.0 73.983429 2705.0 93.034508 4444.0 121.029556 2550.0 136.260025 3330.0 191.610245 2574.0 210.128372 4951.0 245.140015 4478.0 351.181091 4918.0 379.177338 181307.0 380.98877 2749.0 425.186981 2712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114838 PEPMASS=415.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(5-(1,2,4-triazolyl)adamantanyl)carb oxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccc2c(c1)OCO2)C12CC3CC(C1)CC(n1cncn1)(C3)C2 INCHI=InChI=1S/C21H24N4O3/c26-19(23-9-14-1-2-17-18(4-14)28-13-27-17)20-5-15-3-16(6-20)8-21(7-15,10-20)25-12-22-11-24-25/h1-2,4,11-12,15-16H,3,5-10,13H2,(H,23,26) INCHIAUX=AXMBKMAQAXZRRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114838 SCANS=12404 60.363522 2312.0 73.976624 2533.0 83.019371 3218.0 83.024841 87813.0 85.968117 2095.0 104.324097 3286.0 120.961647 9903.0 125.0718 27449.0 146.961243 2831.0 148.956863 9781.0 222.925064 3532.0 278.914551 17078.0 414.136505 2310.0 415.152557 14020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114839 PEPMASS=403.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)(5-(1,2,4-triazolyl)adamantanyl)carb oxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccc2c(c1)OCO2)C12CC3CC(C1)CC(n1cncn1)(C3)C2 INCHI=InChI=1S/C21H24N4O3/c26-19(23-9-14-1-2-17-18(4-14)28-13-27-17)20-5-15-3-16(6-20)8-21(7-15,10-20)25-12-22-11-24-25/h1-2,4,11-12,15-16H,3,5-10,13H2,(H,23,26) INCHIAUX=AXMBKMAQAXZRRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114839 SCANS=12405 69.678574 2788.0 69.985237 2385.0 72.943893 2458.0 92.387993 2603.0 104.29229 2557.0 107.060463 14080.0 118.663673 2848.0 135.289597 2000.0 201.509933 2364.0 209.1772 11423.0 236.173111 2570.0 241.616531 3257.0 260.968536 3041.0 403.173859 724636.0 421.184387 244075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114840 PEPMASS=349.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[6-(3,3-dimethyl-2-oxobutylthio)purin-9-yl]-3,3-dimethylbutan-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C(=O)CSc1ncnc2c1ncn2CC(=O)C(C)(C)C INCHI=InChI=1S/C17H24N4O2S/c1-16(2,3)11(22)7-21-10-20-13-14(21)18-9-19-15(13)24-8-12(23)17(4,5)6/h9-10H,7-8H2,1-6H3 INCHIAUX=OZTKRIOEWRDQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114840 SCANS=12406 52.38261 2562.0 57.070381 483759.0 62.103241 2763.0 69.070267 30877.0 71.47834 2493.0 74.688347 2527.0 78.238449 2651.0 79.054512 34223.0 81.070137 48941.0 82.396843 3039.0 83.086037 8491.0 88.572418 2775.0 99.080261 30726.0 113.041634 6456.0 118.651352 3970.0 133.05101 22112.0 134.058533 10184.0 135.0914 3030.0 138.011337 3070.0 147.066681 4296.0 148.050018 4531.0 153.022797 56807.0 160.252441 2582.0 165.022995 22204.0 166.030487 43209.0 167.039078 10772.0 175.061661 18525.0 175.097534 6300.0 179.038239 5647.0 180.046249 3807.0 186.102371 21460.0 189.113205 3634.0 198.020828 18822.0 199.096451 9485.0 203.129181 11473.0 204.113358 24022.0 211.097092 4000.0 212.036102 4151.0 219.123901 22247.0 223.077728 6591.0 231.123825 46801.0 232.131699 68041.0 236.071243 12263.0 244.094223 3786.0 245.139008 2923.0 249.134598 20740.0 250.089096 3913.0 250.295471 2804.0 251.09584 709649.0 253.174606 2738.0 259.119019 5193.0 263.095917 137258.0 264.103821 46565.0 265.111481 221277.0 283.155212 5399.0 284.161743 3288.0 287.185974 3773.0 293.107239 2804.0 297.170502 35652.0 331.156647 3681.0 349.168671 1490378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114841 PEPMASS=371.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[6-(3,3-dimethyl-2-oxobutylthio)purin-9-yl]-3,3-dimethylbutan-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C(=O)CSc1ncnc2c1ncn2CC(=O)C(C)(C)C INCHI=InChI=1S/C17H24N4O2S/c1-16(2,3)11(22)7-21-10-20-13-14(21)18-9-19-15(13)24-8-12(23)17(4,5)6/h9-10H,7-8H2,1-6H3 INCHIAUX=OZTKRIOEWRDQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114841 SCANS=12407 62.60743 2463.0 66.745956 2951.0 67.470833 2646.0 73.94722 2618.0 81.635223 2910.0 91.560623 2263.0 121.494232 2745.0 127.21769 2769.0 136.22049 2431.0 184.796967 2389.0 185.405533 2742.0 192.478683 2502.0 241.105164 20918.0 286.087006 4692.0 371.151093 2326475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114842 PEPMASS=347.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[6-(3,3-dimethyl-2-oxobutylthio)purin-9-yl]-3,3-dimethylbutan-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C(=O)CSc1ncnc2c1ncn2CC(=O)C(C)(C)C INCHI=InChI=1S/C17H24N4O2S/c1-16(2,3)11(22)7-21-10-20-13-14(21)18-9-19-15(13)24-8-12(23)17(4,5)6/h9-10H,7-8H2,1-6H3 INCHIAUX=OZTKRIOEWRDQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114842 SCANS=12408 57.97522 3012.0 66.399963 2039.0 66.762032 2608.0 68.995178 3013.0 73.975456 2512.0 104.31488 3116.0 116.963081 2425.0 117.037437 3985.0 121.096336 2309.0 130.991577 2820.0 151.008545 3911.0 151.022552 2278.0 163.008011 339776.0 164.016159 3807.0 167.002792 2491.0 175.633957 2352.0 177.023315 5587.0 180.989243 2667.0 191.002991 23571.0 229.109009 17895.0 230.985809 5235.0 240.990494 3816.0 242.323486 2404.0 262.089966 24795.0 280.982971 9719.0 306.976715 3247.0 326.985687 4346.0 346.976288 37313.0 347.154205 161456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114843 PEPMASS=290.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1 INCHI=InChI=1S/C15H10F3N3/c16-15(17,18)10-4-3-5-11(8-10)21-14-12-6-1-2-7-13(12)19-9-20-14/h1-9H,(H,19,20,21) INCHIAUX=VCOMYMMMFREKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114843 SCANS=12409 51.02338 4154.0 53.039219 26183.0 55.894531 3646.0 63.90892 3236.0 65.038857 15754.0 66.743507 3500.0 73.951187 3281.0 78.034126 7204.0 92.049438 74868.0 93.057152 42562.0 95.049026 14628.0 101.019569 14145.0 102.034042 3214.0 104.049316 179788.0 115.035187 19936.0 118.052467 15438.0 118.652031 3520.0 119.060112 86363.0 120.044159 4177.0 121.58696 4248.0 127.554527 3149.0 129.044479 370450.0 130.039474 7761.0 131.060318 4968.0 142.046066 93830.0 145.025757 187043.0 145.063019 6346.0 147.055267 28697.0 152.030334 3964.0 156.055328 1180394.0 162.052261 105819.0 162.067657 4992.0 172.036255 84498.0 173.032272 22110.0 187.047516 39130.0 205.077454 7019.0 206.069977 5414.0 210.057587 8237.0 216.029373 3228.0 219.078888 88200.0 220.086533 249668.0 221.091629 4539.0 223.065979 105983.0 230.070709 602508.0 234.03923 49543.0 243.072281 89057.0 248.065308 3607.0 249.068024 63259.0 250.076828 698562.0 253.05574 6211.0 255.061554 3920.0 262.069916 35553.0 263.078247 162556.0 268.067139 31273.0 269.075226 309593.0 270.083069 2171744.0 273.062775 265564.0 288.074432 17108.0 288.817566 4294.0 289.081696 6142.0 290.089203 10971429.0 291.369354 5259.0 301.06488 181805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114844 PEPMASS=288.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1 INCHI=InChI=1S/C15H10F3N3/c16-15(17,18)10-4-3-5-11(8-10)21-14-12-6-1-2-7-13(12)19-9-20-14/h1-9H,(H,19,20,21) INCHIAUX=VCOMYMMMFREKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114844 SCANS=12410 53.368771 2223.0 60.84898 2189.0 68.99543 9422.0 73.180641 2136.0 88.140953 2357.0 91.951843 2083.0 117.045311 9008.0 144.056808 10474.0 152.979095 2235.0 157.141464 2300.0 157.99498 2651.0 160.037247 11476.0 189.344772 2857.0 218.071518 3699.0 228.056839 37511.0 233.059326 40404.0 246.068207 4734.0 247.055161 11911.0 248.062988 31156.0 251.051056 3840.0 261.06424 11931.0 268.069519 21327.0 279.045624 26024.0 286.060242 26776.0 288.075317 522696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114845 PEPMASS=324.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1 INCHI=InChI=1S/C15H10F3N3/c16-15(17,18)10-4-3-5-11(8-10)21-14-12-6-1-2-7-13(12)19-9-20-14/h1-9H,(H,19,20,21) INCHIAUX=VCOMYMMMFREKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114845 SCANS=12411 60.546879 2308.0 66.749008 2099.0 68.995331 2359.0 69.469147 2004.0 104.300713 2686.0 105.925926 2212.0 131.027588 3309.0 144.340652 2395.0 165.850357 2100.0 176.352982 2239.0 209.055756 5287.0 221.861191 2610.0 228.057327 14411.0 233.059753 18687.0 246.067429 3596.0 248.062622 14698.0 261.063477 4781.0 268.069458 15425.0 279.04541 11100.0 286.060242 12306.0 288.07547 533149.0 303.240814 3270.0 323.507538 2410.0 340.112488 2281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114846 PEPMASS=289.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1 INCHI=InChI=1S/C15H10F3N3/c16-15(17,18)10-4-3-5-11(8-10)21-14-12-6-1-2-7-13(12)19-9-20-14/h1-9H,(H,19,20,21) INCHIAUX=VCOMYMMMFREKQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114846 SCANS=12412 50.596451 1998.0 51.177261 1941.0 66.7425 2461.0 69.94677 2089.0 80.256363 2025.0 82.400162 2974.0 84.959587 8561.0 90.976479 13994.0 104.290527 2693.0 118.657387 2242.0 141.318115 2241.0 201.691101 2311.0 220.933792 9746.0 265.898743 3687.0 290.089447 32706.0 391.111511 2478.0 553.215515 2347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114847 PEPMASS=446.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(1,1,2,2,3,3,3-heptafluoropropyl)-2,3-dimethoxy-6,6-dimethyl-5,6,7-trihydro- 9H-1,2,4-triazolino[3,4-a]isoquinolin-8-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1=NNC(O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 INCHI=InChI=1S/C17H18F7N3O3/c1-13(2)7-8-5-10(29-3)11(30-4)6-9(8)12-25-26-17(28,27(12)13)15(20,21)14(18,19)16(22,23)24/h5-6,26,28H,7H2,1-4H3 INCHIAUX=KKNLJPNGKFIUCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114847 SCANS=12413 55.054729 26839.0 58.06551 22286.0 59.892281 3475.0 70.502518 3340.0 91.054558 34306.0 95.060753 5814.0 103.054291 16886.0 104.04908 4046.0 104.266487 5128.0 115.054359 26145.0 116.049606 28470.0 116.061836 8217.0 117.057198 8812.0 117.069611 16787.0 118.065117 6727.0 119.049362 4478.0 119.085617 4374.0 121.055313 3412.0 121.065117 27276.0 128.061798 30177.0 129.069855 168364.0 130.065231 45055.0 130.076233 5396.0 131.037369 7460.0 131.049164 21373.0 131.072968 15163.0 131.085739 36509.0 132.044647 63243.0 132.056 7989.0 132.070724 4072.0 132.080429 33324.0 133.05217 30614.0 133.064224 7777.0 136.0513 4626.0 137.059753 15213.0 138.055832 4731.0 138.068146 14150.0 139.04422 3918.0 141.057312 17605.0 141.069351 8038.0 142.06517 41628.0 143.073532 53046.0 143.084976 7759.0 144.056808 26300.0 144.080765 55550.0 145.06488 65536.0 145.075653 6045.0 145.087906 27357.0 146.06012 86383.0 146.072784 27949.0 146.096329 80249.0 147.055359 5534.0 147.068436 5995.0 147.080582 23460.0 147.092377 5221.0 148.039551 15342.0 148.07579 4440.0 149.047638 7383.0 149.059769 16546.0 150.055634 4750.0 151.075668 49539.0 154.06517 38519.0 155.060333 4314.0 155.073441 15926.0 156.080826 91267.0 157.065018 49804.0 157.088364 49568.0 158.059921 61177.0 158.0728 45660.0 158.096161 67529.0 159.030823 5619.0 159.044128 8707.0 159.06781 170989.0 159.080933 61765.0 160.03952 30035.0 160.053024 4973.0 160.075409 100578.0 160.088501 221239.0 161.046783 35230.0 161.059738 19354.0 161.083527 36920.0 161.096466 15921.0 162.054535 37146.0 163.075256 8107.0 164.070679 41983.0 168.042236 4214.0 169.051941 45078.0 170.059952 127618.0 170.096313 24383.0 171.067215 30841.0 171.081711 5227.0 171.103973 16262.0 172.075668 353067.0 173.083603 427838.0 174.052979 33664.0 174.067749 94434.0 174.091507 387318.0 175.061676 13695.0 175.074112 18905.0 175.088654 49327.0 175.10144 8821.0 176.070602 1428186.0 177.079041 32623.0 178.099167 4985.0 183.068207 9246.0 184.075653 95291.0 185.083496 295339.0 186.054214 93783.0 186.070465 6544.0 186.091522 155408.0 187.059586 32735.0 187.100418 218870.0 188.070282 193582.0 188.107346 72795.0 189.090637 151717.0 190.086304 82157.0 191.08197 171858.0 191.106659 575658.0 192.065247 25201.0 192.085129 5586.0 192.103943 5662.0 193.121948 21301.0 194.081116 6112.0 198.090973 4905.0 199.087128 7185.0 200.070526 127134.0 201.077698 253890.0 201.101318 30111.0 202.086044 1398798.0 203.09613 290842.0 204.104431 30558.0 206.093735 15964.0 215.095276 6449.0 216.101944 547172.0 217.111023 617865.0 218.080078 15704.0 218.118164 367702.0 219.112274 123532.0 227.08136 4649.0 231.11348 4700.0 233.12822 20987.0 234.125275 38220.0 235.144577 32230.0 236.127548 56032.0 334.168457 4603.0 370.039917 4930.0 378.121582 4264.0 382.076721 4745.0 385.078064 13740.0 387.056427 31990.0 399.055054 12726.0 412.093231 6148.0 413.073792 25537.0 429.103912 114347.0 430.097595 14010.0 431.109589 5783.0 446.130646 5443146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114848 PEPMASS=444.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(1,1,2,2,3,3,3-heptafluoropropyl)-2,3-dimethoxy-6,6-dimethyl-5,6,7-trihydro- 9H-1,2,4-triazolino[3,4-a]isoquinolin-8-ol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1=NNC(O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 INCHI=InChI=1S/C17H18F7N3O3/c1-13(2)7-8-5-10(29-3)11(30-4)6-9(8)12-25-26-17(28,27(12)13)15(20,21)14(18,19)16(22,23)24/h5-6,26,28H,7H2,1-4H3 INCHIAUX=KKNLJPNGKFIUCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114848 SCANS=12414 53.986832 2543.0 77.854782 2505.0 92.375679 3805.0 98.533958 2562.0 104.283173 2759.0 105.505753 2750.0 118.651367 2952.0 124.082314 2814.0 136.207153 3228.0 151.115448 2415.0 168.989349 925751.0 184.016541 2848.0 209.424164 3572.0 216.077728 30475.0 229.048737 33183.0 244.072708 263258.0 245.080505 11391.0 259.09613 86283.0 274.119873 239905.0 315.637512 3089.0 378.762695 2811.0 444.117523 55998.0 450.126953 3005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114849 PEPMASS=468.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(1,1,2,2,3,3,3-heptafluoropropyl)-2,3-dimethoxy-6,6-dimethyl-5,6,7-trihydro- 9H-1,2,4-triazolino[3,4-a]isoquinolin-8-ol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1=NNC(O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 INCHI=InChI=1S/C17H18F7N3O3/c1-13(2)7-8-5-10(29-3)11(30-4)6-9(8)12-25-26-17(28,27(12)13)15(20,21)14(18,19)16(22,23)24/h5-6,26,28H,7H2,1-4H3 INCHIAUX=KKNLJPNGKFIUCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114849 SCANS=12415 61.51791 2291.0 69.866829 2703.0 92.363747 2682.0 118.635094 2671.0 153.17421 2653.0 159.040451 2947.0 205.130554 2915.0 468.112823 1361191.0 486.123566 11547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114850 PEPMASS=889.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(1,1,2,2,3,3,3-heptafluoropropyl)-2,3-dimethoxy-6,6-dimethyl-5,6,7-trihydro- 9H-1,2,4-triazolino[3,4-a]isoquinolin-8-ol CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1=NNC(O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 INCHI=InChI=1S/C17H18F7N3O3/c1-13(2)7-8-5-10(29-3)11(30-4)6-9(8)12-25-26-17(28,27(12)13)15(20,21)14(18,19)16(22,23)24/h5-6,26,28H,7H2,1-4H3 INCHIAUX=KKNLJPNGKFIUCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114850 SCANS=12416 70.603317 3591.0 75.12632 3844.0 82.395576 3891.0 85.705544 3892.0 103.665337 3862.0 118.649117 4761.0 157.957794 3903.0 168.989624 1220152.0 185.388702 4094.0 186.480911 4461.0 216.078094 25960.0 229.049103 31610.0 244.072922 374273.0 244.553406 3850.0 259.096497 161274.0 259.12619 7355.0 274.120087 366945.0 295.535858 3993.0 321.756134 4017.0 444.116943 613092.0 636.454956 4206.0 679.510132 4328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114851 PEPMASS=241.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 1-methylbeta-carboline-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1 INCHI=InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3 INCHIAUX=LIAUJQLOCLVMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114851 SCANS=12417 62.745319 3677.0 71.920433 3207.0 73.19239 3021.0 73.958313 3916.0 82.402382 3455.0 89.953392 3895.0 103.053871 16044.0 115.054153 6145.0 126.593681 4281.0 127.091667 3924.0 130.06517 5272.0 145.064743 4291.0 153.056793 28013.0 154.064941 984600.0 155.059647 7345.0 157.976395 3883.0 179.060913 8029.0 180.067825 32745.0 181.07579 3315664.0 182.084167 16441.0 198.078461 6453.0 199.086334 9981529.0 201.090652 17303.0 208.455307 7744.0 209.070404 6035.0 222.101959 68893.0 227.081116 3241057.0 241.096634 3028254.0 241.153061 18478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114852 PEPMASS=239.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 1-methylbeta-carboline-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1 INCHI=InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3 INCHIAUX=LIAUJQLOCLVMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114852 SCANS=12418 55.852169 2414.0 63.315762 2544.0 69.88446 3079.0 97.161049 2504.0 102.956757 14964.0 104.30777 3067.0 115.920433 3355.0 129.435242 2833.0 133.676895 3077.0 141.045853 20601.0 153.046143 69637.0 153.059097 11181.0 154.423141 2615.0 158.025589 6071.0 167.061676 151592.0 168.068954 26287.0 169.040878 1761468.0 171.031708 3402.0 171.05658 142729.0 179.061508 279906.0 180.069275 178716.0 181.077255 29314.0 182.938751 2443.0 183.056381 235611.0 193.077179 4915.0 195.056152 14697.0 195.092941 24964.0 196.064209 144403.0 197.036224 12904.0 207.056793 10889.0 209.073517 5853.0 211.051285 13057.0 212.036087 5233.0 212.059067 130372.0 212.081116 4900.0 238.816605 3006.0 239.082779 3486510.0 254.430588 2580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114853 PEPMASS=263.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 1-methylbeta-carboline-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1 INCHI=InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3 INCHIAUX=LIAUJQLOCLVMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114853 SCANS=12419 55.93486 4209.0 59.141499 2823.0 70.474777 2556.0 71.929451 2188.0 72.937569 7985.0 76.965759 2100.0 78.007347 2073.0 90.947693 4009.0 91.054298 14039.0 106.065643 3107.0 116.04953 10926.0 119.049072 4717.0 146.05954 3187.0 149.059753 17829.0 151.026184 3180.0 163.086472 5056.0 212.281891 3507.0 224.948471 4529.0 242.020172 25301.0 242.522339 13301.0 251.025803 22738.0 251.527603 5660.0 262.533936 10366.0 263.078735 1077784.0 269.946472 2181.0 304.10495 9990.0 320.953033 2879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114854 PEPMASS=275.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 1-methylbeta-carboline-3-carboxylate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1 INCHI=InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3 INCHIAUX=LIAUJQLOCLVMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114854 SCANS=12420 51.865898 2164.0 59.928341 1755.0 63.92942 2142.0 73.972588 2252.0 92.402069 3408.0 92.705292 2120.0 119.921623 2182.0 149.234787 2396.0 156.9207 2825.0 164.519241 2324.0 169.040771 12598.0 206.897614 4195.0 239.082581 126112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114855 PEPMASS=249.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(=N)[nH]c1-c1ccccc1 INCHI=InChI=1S/C12H12N2O2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14) INCHIAUX=OZMXFXOHCUEEPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114855 SCANS=12421 70.53038 3081.0 71.990646 6401.0 82.392998 2982.0 84.959831 2954.0 88.057953 2680.0 91.054466 11364.0 104.049377 321392.0 104.2771 3157.0 105.033569 4039.0 107.34156 2795.0 121.01062 34944.0 128.062073 4308.0 131.060272 251150.0 132.044159 3184.0 133.010513 142278.0 135.025894 19223.0 135.70845 3332.0 142.052185 2992.0 144.08046 12792.0 148.021378 82777.0 150.037033 4052.0 161.005402 75097.0 161.041061 5730.0 175.032288 22686.0 176.016296 251937.0 176.053726 4853.0 177.048065 6060.0 203.027161 2434881.0 221.037704 342309.0 221.057159 4807.0 231.059128 5281.0 241.899109 2581.0 249.068832 1292028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114856 PEPMASS=271.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-phenyl-1,3-thiazole-5-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(=N)[nH]c1-c1ccccc1 INCHI=InChI=1S/C12H12N2O2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,13,14) INCHIAUX=OZMXFXOHCUEEPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114856 SCANS=12422 56.667259 1930.0 56.96526 18251.0 60.25882 1937.0 66.428192 2446.0 66.737282 2172.0 72.937592 3562.0 73.110077 2041.0 84.95993 4481.0 87.671318 2039.0 91.054482 2273.0 113.9636 9712.0 122.059647 2129.0 125.453407 2247.0 162.655411 2084.0 196.883102 3833.0 208.389984 9829.0 227.568054 3151.0 236.384598 4547.0 236.572678 13679.0 239.076813 2420.0 245.389603 3992.0 247.893387 12259.0 256.898438 4155.0 257.617798 2304.0 259.402252 2842.0 271.050659 106428.0 301.810272 3073.0 302.817108 3380.0 355.84375 2633.0 474.894989 2166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114857 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxy-3-hydroxy-6-methylflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O5/c1-10-4-7-14-13(8-10)16(19)17(20)18(23-14)12-6-5-11(21-2)9-15(12)22-3/h4-9,20H,1-3H3 INCHIAUX=FHCLYGAQOAONOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114857 SCANS=12423 55.018452 326125.0 65.039047 2237600.0 67.054703 664644.0 69.034058 148533.0 73.172447 65115.0 74.733948 72192.0 75.044434 70212.0 77.039238 390802.0 78.046608 547070.0 79.018158 73225.0 79.054581 3677511.0 81.03389 115892.0 81.070084 574117.0 91.054398 10641948.0 93.070061 2698049.0 93.378479 63938.0 94.041458 748840.0 95.049294 1222979.0 103.054329 522360.0 104.286873 79243.0 105.03344 318673.0 105.044609 95688.0 105.07 4821798.0 106.041237 124813.0 107.012932 342327.0 107.049187 3370839.0 108.057007 1298227.0 109.064857 8484210.0 112.051888 121745.0 119.049271 31036998.0 121.064857 39553224.0 122.036057 916168.0 123.044212 169545.0 125.059677 507428.0 131.049438 99668.0 133.06517 83752.0 134.036484 1146600.0 135.044159 53956312.0 136.051651 852671.0 137.059814 69588816.0 138.067596 7726396.0 139.075531 644177.0 145.065292 75582.0 147.044098 27933380.0 148.052216 448365.0 149.023361 470728.0 149.059708 1307713.0 149.07132 112990.0 151.038574 557195.0 151.075394 5492602.0 153.07077 67170.0 154.077713 104904.0 161.060257 180506.0 163.038986 437620.0 164.046646 2518466.0 165.054749 30961936.0 166.07782 474024.0 167.085007 142458.0 168.041992 424598.0 175.039124 735869.0 177.054916 94184.0 178.06279 605922.0 178.078033 115413.0 179.069748 172826.0 179.085632 325635.0 181.064865 390434.0 182.072845 1056281.0 183.080612 277175.0 190.026382 590424.0 194.072617 897166.0 195.080383 480520.0 196.087982 154160.0 197.096451 477450.0 198.067444 86538.0 198.104965 156696.0 199.076126 574428.0 205.049744 121525.0 207.082367 95780.0 208.036545 1884756.0 208.08783 134228.0 209.060226 177114.0 209.095993 1213083.0 210.067413 2302262.0 211.075195 1003710.0 212.08255 84399.0 213.05394 107122.0 213.090469 126988.0 214.062424 87272.0 214.098419 1110184.0 221.058136 97903.0 222.066299 880348.0 223.075226 330213.0 224.082916 490911.0 225.091049 6163140.0 226.062363 150706.0 226.098541 289671.0 227.070328 1774384.0 227.106613 269307.0 229.122482 909368.0 234.98497 84547.0 235.074722 131765.0 236.082535 145010.0 237.055145 730402.0 237.090622 536698.0 238.06221 1120926.0 239.069595 1066809.0 239.106506 411330.0 241.085754 1763755.0 242.093887 344189.0 251.070633 383461.0 252.076706 719934.0 253.085785 9989054.0 254.092453 862780.0 255.041077 84994.0 255.064987 6077530.0 257.117096 6710696.0 265.049652 963611.0 266.056976 3004109.0 267.065491 427641.0 267.101501 1087573.0 269.080505 14475751.0 270.088287 2248563.0 280.073029 1637766.0 281.080597 71466392.0 283.060791 773246.0 284.103729 2671216.0 285.112244 539254.0 295.094971 536876.0 297.074646 1026518.0 298.082977 6412972.0 313.106659 211732928.0 314.554596 103938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114858 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxy-3-hydroxy-6-methylflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O5/c1-10-4-7-14-13(8-10)16(19)17(20)18(23-14)12-6-5-11(21-2)9-15(12)22-3/h4-9,20H,1-3H3 INCHIAUX=FHCLYGAQOAONOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114858 SCANS=12424 54.77338 4524.0 56.571548 3948.0 57.509571 3750.0 65.887047 3591.0 70.453506 3723.0 76.710564 3970.0 78.442139 3534.0 92.374298 4949.0 97.890427 3608.0 99.360657 4241.0 100.661568 3507.0 127.747688 3956.0 147.089935 3847.0 204.295776 4382.0 209.41922 9030.0 253.818741 4388.0 281.078247 6210.0 283.095032 9249.0 304.070374 4558.0 312.093658 63465.0 312.592407 16366.0 320.063538 29400.0 333.501617 4568.0 335.088806 10755121.0 353.096802 33365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114859 PEPMASS=363.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-hydroxy-2-methyl-3-(2-1,2,3,4-tetrahydroisoquinolylmethyl)quinoline-6 -carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1 INCHI=InChI=1S/C22H22N2O3/c1-14-19(13-24-10-9-15-5-3-4-6-17(15)12-24)21(25)18-11-16(22(26)27-2)7-8-20(18)23-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,25) INCHIAUX=TZRLXJWNQJZPGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114859 SCANS=12425 74.097038 6429.0 79.054283 5907.0 91.054337 102376.0 92.38372 7009.0 93.069511 6538.0 103.054039 10138.0 103.612244 6182.0 105.069847 1121837.0 107.085693 47381.0 115.054123 161975.0 116.061829 10758.0 117.069794 991052.0 118.064903 45572.0 118.664436 5531.0 119.072906 126750.0 126.454422 5954.0 128.062057 25298.0 129.069794 35434.0 130.065277 27984.0 131.07373 10164.0 131.085251 11845.0 132.080612 151366.0 133.087769 9024.0 134.096344 24465004.0 141.069382 5642.0 142.064774 125120.0 143.0728 1391397.0 144.080475 41136.0 146.059845 62908.0 154.064499 9103.0 156.080994 36863.0 157.051788 25072.0 157.088654 55095.0 158.059662 8272.0 158.096481 66926.0 159.068954 6300.0 160.075272 85520.0 167.073288 6585.0 170.059784 463482.0 171.067307 239262.0 171.082962 9750.0 172.074936 71878.0 173.083252 8383.0 175.062363 43582.0 176.070084 94687.0 186.09201 8448.0 187.062958 97990.0 188.07074 80547.0 198.054703 122922.0 200.070877 96835.0 201.077896 63845.0 202.086014 3600689.0 203.05777 131090.0 204.063934 10728.0 212.068787 6886.0 214.0513 8586.0 215.056931 47006.0 230.080826 34741908.0 230.982269 7751.0 232.097748 38110.0 271.107269 29584.0 275.136688 11302.0 290.136292 9703.0 363.169373 2538662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114860 PEPMASS=361.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-hydroxy-2-methyl-3-(2-1,2,3,4-tetrahydroisoquinolylmethyl)quinoline-6 -carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1 INCHI=InChI=1S/C22H22N2O3/c1-14-19(13-24-10-9-15-5-3-4-6-17(15)12-24)21(25)18-11-16(22(26)27-2)7-8-20(18)23-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,25) INCHIAUX=TZRLXJWNQJZPGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114860 SCANS=12426 53.17012 2989.0 55.01849 3510.0 57.95956 2813.0 61.565231 2911.0 79.387222 3005.0 79.41507 3049.0 104.308609 3308.0 105.034401 5620.0 118.066299 4443.0 130.066849 4505.0 132.045914 3326.0 144.081985 7061.0 146.060928 23314.0 150.05574 14363.0 158.061279 117367.0 159.032959 12906.0 160.040207 4777.0 164.843567 3411.0 170.06102 117444.0 172.041122 43737.0 173.048523 58561.0 174.056229 265811.0 175.063889 5767.0 186.056351 103815.0 187.028519 27803.0 187.044067 3583.0 187.065063 5938.0 188.071976 293430.0 200.072464 4544.0 202.050415 4363.0 205.038254 7155.0 214.051254 553962.0 215.058578 4025.0 216.066788 67303.0 228.066849 87928.0 229.047684 5564.0 229.074539 326320.0 230.082413 336606.0 241.061981 103378.0 243.053543 13639.0 243.077942 22171.0 247.049759 11537.0 257.093475 147797.0 261.064575 1406040.0 332.265503 3491.0 361.156342 3514766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114861 PEPMASS=345.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-hydroxy-2-methyl-3-(2-1,2,3,4-tetrahydroisoquinolylmethyl)quinoline-6 -carboxylate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1 INCHI=InChI=1S/C22H22N2O3/c1-14-19(13-24-10-9-15-5-3-4-6-17(15)12-24)21(25)18-11-16(22(26)27-2)7-8-20(18)23-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,25) INCHIAUX=TZRLXJWNQJZPGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114861 SCANS=12427 64.007851 2438.0 65.41909 2687.0 65.943817 2337.0 68.023987 2413.0 74.79528 2518.0 79.054237 4801.0 84.959717 3050.0 87.93438 2880.0 91.054077 17622.0 92.38607 3458.0 103.054161 16721.0 104.295273 3046.0 105.069771 41363.0 115.054161 4182.0 121.649773 2687.0 128.049561 10176.0 128.061478 3022.0 129.069595 12987.0 130.065048 82476.0 131.072952 3475.0 132.081268 4352.0 142.064514 3060.0 143.07283 3150.0 146.059677 3852.0 154.064377 4376.0 156.080765 17426.0 156.993195 3234.0 157.087006 3306.0 162.987213 3252.0 171.677567 3065.0 174.090958 13763.0 180.399063 3061.0 184.074799 18698.0 197.10759 3735.0 214.086136 41817.0 215.087982 3885.0 216.10202 29770.0 227.084641 21725.0 228.093475 2647.0 230.098526 4444.0 241.096634 3729.0 242.096619 13835.0 243.103714 15327.0 244.112015 43153.0 245.107315 16549.0 253.097153 24748.0 254.098083 23103.0 255.10173 13165.0 256.111603 26544.0 257.11969 50920.0 258.12851 21354.0 268.111969 91998.0 269.114594 52695.0 270.114136 71066.0 271.130859 15839.0 272.111053 4848.0 272.142487 43118.0 275.094238 3477.0 281.257996 3167.0 283.122284 26595.0 284.10022 19560.0 284.136169 18778.0 285.138184 318059.0 286.146667 13396.0 288.100616 5433.0 296.105591 37265.0 298.110229 6444.0 299.154938 4592.0 300.100952 16045.0 301.107361 10430.0 301.169891 3072.0 302.117218 49701.0 311.11676 12616.0 312.101715 26504.0 313.133942 129693.0 315.124054 42453.0 316.132935 109337.0 326.115173 4181.0 328.13324 30871.0 329.127594 73953.0 330.134186 30068.0 331.143311 20113.0 343.144135 22767.0 345.15921 1363377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114862 PEPMASS=723.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-hydroxy-2-methyl-3-(2-1,2,3,4-tetrahydroisoquinolylmethyl)quinoline-6 -carboxylate CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1 INCHI=InChI=1S/C22H22N2O3/c1-14-19(13-24-10-9-15-5-3-4-6-17(15)12-24)21(25)18-11-16(22(26)27-2)7-8-20(18)23-14/h3-8,11H,9-10,12-13H2,1-2H3,(H,23,25) INCHIAUX=TZRLXJWNQJZPGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114862 SCANS=12428 54.037571 3406.0 60.59457 2827.0 72.225723 3269.0 77.839706 3663.0 82.410927 2998.0 83.308151 3144.0 92.392563 3550.0 129.560074 3863.0 146.060974 3991.0 157.19899 2983.0 158.060944 4776.0 170.061081 14467.0 174.056381 35727.0 186.055023 10528.0 188.072052 32508.0 214.051453 69444.0 216.066086 4857.0 228.067444 5863.0 229.074692 46485.0 230.082474 47338.0 241.061722 13996.0 243.077225 4151.0 257.094025 22310.0 261.064362 234051.0 267.018921 3848.0 361.155884 645096.0 692.964111 3305.0 723.623962 3584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114863 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114863 SCANS=12429 50.015598 6127.0 51.023441 7857.0 53.039051 16053.0 55.018341 4811.0 59.007542 4020.0 65.038971 140792.0 65.042763 5539.0 66.735573 3625.0 68.997612 5569.0 71.743752 3980.0 77.039017 21659.0 81.033661 15034.0 85.307503 3118.0 89.038918 16864.0 91.05439 1327687.0 93.033653 108355.0 95.049217 230868.0 98.036087 6069.0 105.033318 4025.0 105.044678 13490.0 111.044083 74415.0 117.033684 14215.0 118.041107 14550.0 119.049187 641543.0 120.685051 4270.0 121.028427 6205605.0 121.372948 5402.0 121.381531 4365.0 122.551773 3464.0 129.044052 4287.0 133.028229 17276.0 139.039017 60393.0 141.06987 19302.0 145.028549 116128.0 152.061981 161397.0 153.069946 33656.0 155.085098 35023.0 157.953354 4154.0 160.719162 3452.0 163.038376 37921.0 165.069763 217914.0 166.077408 56113.0 167.08638 38326.0 169.064529 14919.0 176.062088 64279.0 177.069763 75972.0 178.077499 5103.0 181.064575 7658.0 183.080658 48276.0 193.077805 5650.0 194.072113 17490.0 195.081055 45963.0 197.059998 43620.0 211.075302 197955.0 221.059036 8347.0 238.061478 16408.0 238.094238 4173.0 238.120773 13871.0 239.070038 11152012.0 240.025879 9009.0 240.049973 4268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114864 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114864 SCANS=12430 50.48616 2786.0 56.05928 3233.0 60.204651 2800.0 78.958549 4611.0 82.815979 2947.0 91.018784 15373.0 93.034401 58971.0 104.458794 3329.0 116.026413 4037.0 117.034477 6104331.0 121.336594 2981.0 126.217323 3018.0 133.029099 7436.0 161.023834 89767.0 165.070938 42443.0 180.058594 5739.0 181.065079 5101.0 193.06575 19069.0 195.045273 42262.0 208.052505 33485.0 209.060532 939148.0 217.319717 3032.0 219.044327 12763.0 236.049652 3471.0 237.055511 4510125.0 258.68219 2837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114865 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114865 SCANS=12431 50.01553 7822.0 55.018211 6978.0 57.390148 4026.0 59.01395 3481.0 65.038933 229392.0 68.997421 9515.0 77.038391 28465.0 79.021553 4494.0 81.033722 19822.0 89.038712 23685.0 91.054291 2078523.0 93.033524 163329.0 93.03968 7879.0 95.049133 316733.0 98.03595 16818.0 105.033211 16240.0 105.044479 22125.0 111.044006 93691.0 117.033203 18505.0 118.041092 20505.0 119.049103 990921.0 121.02829 9614617.0 129.044281 8761.0 133.028229 25283.0 139.03891 65262.0 141.069534 27610.0 145.028336 165666.0 152.061798 263327.0 153.069733 61831.0 154.07692 5896.0 155.084976 53194.0 163.038635 59912.0 165.069626 332063.0 166.077316 78106.0 167.085648 67832.0 168.057053 6858.0 169.064713 27008.0 176.062012 113545.0 177.069717 122869.0 178.078323 5445.0 181.065353 20163.0 183.080734 60210.0 185.490372 5048.0 193.062271 7079.0 194.071976 37913.0 195.080414 74974.0 197.059525 75334.0 211.075089 309674.0 221.059219 15970.0 238.062317 19819.0 238.117813 7345.0 239.069809 17773294.0 240.028046 6497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114866 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114866 SCANS=12432 65.598091 2775.0 73.500633 3050.0 78.97879 3009.0 79.807877 3069.0 82.434319 4067.0 91.019272 13588.0 92.413116 3572.0 93.034462 45099.0 100.946854 4488.0 116.026947 3743.0 117.034721 5052701.0 144.983398 3124.0 161.02449 71181.0 165.071213 40261.0 180.059128 4388.0 181.066284 5814.0 193.066895 13575.0 195.044342 34021.0 208.053009 31536.0 209.061218 822547.0 212.408157 3773.0 219.045013 6266.0 237.056152 4095856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114867 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114867 SCANS=12433 56.96534 2760.0 70.619453 2064.0 79.861023 2231.0 84.9599 10318.0 92.364822 2329.0 97.202118 2147.0 97.486359 2227.0 185.374802 2627.0 205.363495 1990.0 212.593262 2276.0 237.908783 3837.0 261.052032 324772.0 261.107605 151072.0 279.062469 8730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114868 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114868 SCANS=12434 51.203152 1900.0 62.953972 2563.0 69.099197 2269.0 73.977737 2449.0 77.974213 2814.0 84.959579 3909.0 87.055122 2229.0 92.412643 2071.0 104.32029 2428.0 136.262161 2221.0 237.906342 3708.0 237.982864 2443.0 255.917587 2665.0 261.05246 93042.0 261.10788 109629.0 261.132172 7051.0 279.061218 3274.0 310.125885 3268.0 310.235352 2159.0 471.974182 2090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114869 PEPMASS=295.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-6-methyl-2-[4-(methylethyl)phenyl]chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccc(C(C)C)cc3)c(O)c(=O)c2c1 INCHI=InChI=1S/C19H18O3/c1-11(2)13-5-7-14(8-6-13)19-18(21)17(20)15-10-12(3)4-9-16(15)22-19/h4-11,21H,1-3H3 INCHIAUX=PQBNFWAEWSZZOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114869 SCANS=12435 66.738342 2570.0 73.944778 2623.0 90.977119 13281.0 91.054573 5059.0 105.033623 66825.0 107.860153 2593.0 119.049271 46947.0 135.044174 52745.0 136.200531 3361.0 145.715958 2776.0 147.043884 42809.0 147.081375 2939.0 166.077408 5054.0 178.078064 10171.0 179.085648 18387.0 182.072861 11212.0 197.096786 3281.0 207.079605 3677.0 213.227737 2705.0 215.023682 2516.0 235.075439 4677.0 251.070145 5250.0 252.079224 3894.0 253.085739 942047.0 279.101288 39974.0 280.110291 17231.0 295.132507 907109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114870 PEPMASS=188.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,6,8-trimethylhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C12H13NO/c1-7-4-9(3)12-10(5-7)8(2)6-11(14)13-12/h4-6H,1-3H3,(H,13,14) INCHIAUX=UHXASMSNKAVYHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114870 SCANS=12436 60.541458 146841.0 70.957352 145969.0 73.957718 171202.0 82.399246 192495.0 92.382446 169332.0 102.047394 163104.0 103.05423 1530081.0 103.470306 159148.0 104.293617 179759.0 112.740967 163399.0 115.054176 2970595.0 116.049507 660754.0 116.061813 238914.0 118.657669 217087.0 128.061951 22063182.0 129.069824 4802872.0 130.065063 14785409.0 130.076492 899806.0 131.072235 634109.0 136.220413 283553.0 140.04921 224571.0 141.07019 1500733.0 142.064819 4692660.0 142.077621 1167741.0 143.08551 54475480.0 144.080444 1068333.0 145.064377 1048151.0 145.08815 2276992.0 146.097107 380035.0 153.057007 197248.0 153.069687 5358711.0 154.065018 4757666.0 154.077682 251612.0 155.07283 35564308.0 160.075699 388556.0 160.111664 1773114.0 167.373245 185818.0 168.080841 4970289.0 169.088806 1874352.0 170.096359 226332880.0 173.08345 3630203.0 186.091873 215235.0 187.098877 242670.0 187.443832 252147.0 188.106873 717882688.0 188.773102 247587.0 188.787949 241784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114871 PEPMASS=210.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,6,8-trimethylhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C12H13NO/c1-7-4-9(3)12-10(5-7)8(2)6-11(14)13-12/h4-6H,1-3H3,(H,13,14) INCHIAUX=UHXASMSNKAVYHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114871 SCANS=12437 50.663139 2070.0 56.686329 1909.0 56.965302 3461.0 82.402618 2373.0 84.959679 9328.0 176.98056 3962.0 186.928253 3651.0 186.965775 3557.0 194.989914 2536.0 209.982407 2499.0 210.088776 139437.0 211.328445 3286.0 251.114151 3365.0 342.779541 2026.0 361.177673 2059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114872 PEPMASS=334.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-{[2-(ethylpropyl)quinazolin-4-yl]amino}benzene CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2cccc(C(C)=O)c2)[nH]1 INCHI=InChI=1S/C21H23N3O/c1-4-15(5-2)20-23-19-12-7-6-11-18(19)21(24-20)22-17-10-8-9-16(13-17)14(3)25/h6-13,15H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=LVGFUQQKJNSKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114872 SCANS=12438 53.03896 30371.0 55.930721 16491.0 65.039093 16063.0 71.085709 23901.0 77.744881 69100.0 77.75032 36455.0 78.668999 15437.0 81.033272 16232.0 91.054367 128208.0 91.109589 15191.0 92.049553 56389.0 94.065071 34702.0 104.04924 65460.0 118.064941 2045024.0 120.044434 93728.0 129.044556 590178.0 130.065079 69550.0 136.07637 15631.0 144.080811 22657.0 146.059967 62338.0 154.06572 14738.0 155.060364 160612.0 155.072571 23638.0 157.075607 33384.0 167.072952 29995.0 168.080582 103140.0 169.075989 84477.0 170.08374 22209.0 171.091232 144359.0 172.075317 17552.0 173.070618 146891.0 174.091125 21449.0 174.128235 19696.0 175.819626 16991.0 182.096054 74322.0 183.104355 58717.0 186.102951 112740.0 194.084564 19488.0 195.091644 140793.0 199.122604 69929.0 217.132935 519316.0 219.092331 24685.0 220.086914 176102.0 222.102051 85885.0 232.098221 18295.0 234.104965 28076.0 235.110489 180134.0 236.079315 17539.0 237.101837 199774.0 238.798538 22230.0 246.104416 68088.0 247.107788 158575.0 248.117691 10899438.0 249.126877 33453.0 262.097809 98264.0 262.133423 566366.0 263.142242 84098.0 264.114685 53571.0 264.148468 687106.0 267.099274 24165.0 275.155884 15999.0 276.113312 174862.0 276.149231 72715.0 277.12027 746755.0 288.115387 28483.0 288.85434 90026.0 289.121979 34438.0 290.128082 67023724.0 291.173462 90064.0 291.412323 83395.0 292.179871 9186661.0 295.095154 55950.0 304.143524 2135389.0 305.150421 166863.0 306.159241 1111094.0 309.108215 20873.0 317.164215 62893.0 318.156311 23833.0 323.162018 36976.0 332.175903 34362.0 332.614838 92955.0 333.183319 28163.0 334.190491 79487240.0 335.777161 86188.0 341.743927 17417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114873 PEPMASS=332.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-{[2-(ethylpropyl)quinazolin-4-yl]amino}benzene CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2cccc(C(C)=O)c2)[nH]1 INCHI=InChI=1S/C21H23N3O/c1-4-15(5-2)20-23-19-12-7-6-11-18(19)21(24-20)22-17-10-8-9-16(13-17)14(3)25/h6-13,15H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=LVGFUQQKJNSKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114873 SCANS=12439 51.8559 3715.0 56.160999 3325.0 65.039223 5781.0 77.244339 5815.0 104.295311 4000.0 107.049973 40780.0 107.50827 4164.0 117.045563 32387.0 122.024658 19080.0 134.060837 51435.0 142.040619 105625.0 142.052032 6561.0 150.57074 4423.0 159.056564 20881.0 183.585983 3964.0 186.104309 6151.0 193.077118 16130.0 209.130569 5765.0 214.134918 127587.0 218.061829 19751.0 232.087601 7178.0 235.087708 122470.0 244.08783 79910.0 245.093521 10710.0 246.103302 452357.0 260.083496 37222.0 260.119263 61612.0 262.098572 19115.0 262.133087 5833.0 265.084778 6677.0 273.093933 7351.0 274.099731 40322.0 275.142731 6122.0 276.113586 6578.0 286.099274 122747.0 288.11441 7844044.0 289.159119 15686.0 290.134857 5546.0 290.164307 37451.0 292.145142 4851.0 293.115692 17542.0 302.130035 333224.0 304.145447 495492.0 305.160004 6161.0 307.094238 7679.0 316.144531 118360.0 317.152802 14054.0 321.148041 138877.0 330.161163 350115.0 331.167236 8057.0 332.17691 13330014.0 333.743347 5493.0 333.777496 4579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114874 PEPMASS=333.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-{[2-(ethylpropyl)quinazolin-4-yl]amino}benzene CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2cccc(C(C)=O)c2)[nH]1 INCHI=InChI=1S/C21H23N3O/c1-4-15(5-2)20-23-19-12-7-6-11-18(19)21(24-20)22-17-10-8-9-16(13-17)14(3)25/h6-13,15H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=LVGFUQQKJNSKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114874 SCANS=12440 60.532532 2788.0 66.736313 3145.0 67.902481 2729.0 69.070061 17682.0 75.256172 2743.0 80.315353 2454.0 92.003639 2639.0 92.368752 2840.0 104.272827 2559.0 118.065117 24029.0 119.068207 13898.0 121.622177 2693.0 129.044601 15300.0 129.94368 2588.0 130.048203 6531.0 152.78331 2645.0 155.060104 12343.0 156.064117 10314.0 157.953156 3261.0 169.074982 2781.0 170.079437 4739.0 172.11171 4371.0 181.086777 4453.0 182.084198 13253.0 183.08754 20284.0 184.087173 11862.0 185.090698 22182.0 197.107178 25383.0 198.111343 47204.0 199.105255 24142.0 214.121719 2760.0 215.119568 4561.0 216.12117 5492.0 221.090942 3071.0 227.807861 2869.0 235.106812 11215.0 236.114273 13563.0 237.100052 12600.0 238.105698 12832.0 248.092789 2925.0 248.118271 24975.0 249.121216 58781.0 250.12973 6077.0 261.121552 11713.0 262.097046 3314.0 262.130402 5253.0 263.100494 11270.0 263.137207 11938.0 268.103699 4442.0 274.140167 3827.0 275.136108 16863.0 276.111755 5443.0 276.14389 10155.0 277.117828 50741.0 278.12384 64751.0 289.152496 4965.0 290.128174 65114.0 290.164764 15732.0 291.131348 183290.0 291.168091 172174.0 292.140991 45483.0 292.178345 6800.0 302.127563 16780.0 304.13974 33292.0 305.14679 35886.0 310.111816 3360.0 316.148987 6249.0 317.147125 117267.0 318.155457 43330.0 333.178406 2084092.0 334.191376 80434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114875 PEPMASS=368.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-{[2-(ethylpropyl)quinazolin-4-yl]amino}benzene CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2cccc(C(C)=O)c2)[nH]1 INCHI=InChI=1S/C21H23N3O/c1-4-15(5-2)20-23-19-12-7-6-11-18(19)21(24-20)22-17-10-8-9-16(13-17)14(3)25/h6-13,15H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=LVGFUQQKJNSKPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114875 SCANS=12441 50.474491 2517.0 57.7957 2654.0 68.460693 2322.0 73.532867 2336.0 89.394569 2493.0 96.305206 2476.0 140.516312 2386.0 152.173447 2856.0 160.585785 2539.0 185.421707 2512.0 195.570374 2393.0 246.105804 5196.0 288.114563 190689.0 288.148834 9739.0 302.130524 5893.0 304.145782 16726.0 321.147583 3489.0 330.160828 14313.0 332.177094 786226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114876 PEPMASS=171.08 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)dimethylamine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C19H21ClN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23) INCHIAUX=FQIBZBRPAORTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114876 SCANS=12442 53.002701 20103.0 55.05476 4269.0 55.934872 17761.0 56.050041 13898.0 56.93528 3448.0 58.065609 868969.0 59.068871 13377.0 70.065323 3858.0 70.785797 3192.0 71.073448 31172.0 72.044746 153218.0 72.081146 14437.0 72.937347 25385.0 78.997368 7236.0 83.085693 41627.0 84.081207 27010.0 84.959633 3733.0 86.096642 171237.0 88.908043 4807.0 88.952812 53273.0 88.968697 3814.0 89.071007 117599.0 90.947723 7090.0 92.049507 4663.0 97.007607 32913.0 102.033791 58355.0 102.535721 4670.0 103.041496 20044.0 113.963661 19053.0 116.547058 174812.0 117.050774 59161.0 117.552261 3645.0 118.052406 151374.0 119.060112 16966.0 120.023354 15881.0 123.470909 3301.0 128.950241 25047.0 129.044586 6263.0 129.933899 3523.0 129.951859 20798.0 130.00798 7190.0 130.039001 4478.0 130.966461 5884.0 131.059631 23454.0 132.06842 7703.0 132.080154 4642.0 132.625854 3279.0 133.075607 3824.0 134.53537 1242481.0 135.037048 129866.0 138.010437 72174.0 140.107224 3750.0 143.540649 340743.0 144.042007 28988.0 144.055603 31184.0 146.961182 13205.0 147.963211 6243.0 148.018936 24963.0 148.550964 839029.0 149.05275 116360.0 153.264511 3737.0 159.090469 4567.0 162.065826 28649.0 162.566849 5516.0 169.064102 4899.0 171.07991 5037403.0 171.148438 124417.0 171.58139 690510.0 174.067383 4953.0 191.593002 43653.0 205.075836 577654.0 206.079407 49554.0 214.042114 3730.0 232.086685 19462.0 239.036728 975520.0 240.042465 164444.0 241.051697 74887.0 242.056351 7485.0 254.050308 5509.0 255.054062 68711.0 256.063263 3499089.0 257.066284 333641.0 257.09787 7503.0 267.056183 20847.0 268.063202 2772900.0 269.064423 378016.0 270.081512 24186.0 272.034088 97933.0 273.03714 4931.0 279.067474 17713.0 280.065063 16742.0 282.078766 105114.0 283.081512 18564.0 286.073669 144315.0 287.078217 17658.0 294.078156 4821.0 296.094421 1202023.0 297.097351 158217.0 298.110321 34385.0 301.060638 144622.0 301.099762 6002.0 302.063721 12951.0 348.482574 3628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114877 PEPMASS=341.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)dimethylamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C19H21ClN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23) INCHIAUX=FQIBZBRPAORTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114877 SCANS=12443 51.903511 3968.0 52.122341 4161.0 52.51437 4272.0 56.049992 43105.0 58.065609 5341784.0 58.097172 4183.0 58.43198 4635.0 62.3713 4631.0 65.283478 3988.0 70.065643 4982.0 71.073227 62420.0 72.081161 95387.0 73.954758 4141.0 73.959183 5037.0 75.489433 4956.0 84.081017 1542862.0 86.096626 7762287.0 118.052109 39346.0 129.044708 65760.0 131.060425 20361.0 132.08046 5174.0 138.009872 8052.0 147.055176 27420.0 174.066177 24852.0 205.075699 26572.0 206.084229 6225.0 214.040527 7519.0 233.094833 21547.0 239.036743 2132926.0 241.052307 3461737.0 254.064331 23207.0 255.05484 193036.0 256.062408 28586.0 267.054474 156804.0 268.063232 4894370.0 269.083801 281279.0 270.079163 15869.0 279.068451 45994.0 280.06427 25755.0 282.078247 20100.0 296.094452 5559827.0 341.152222 10944903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114878 PEPMASS=375.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)dimethylamine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C19H21ClN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23) INCHIAUX=FQIBZBRPAORTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114878 SCANS=12444 52.119068 1956.0 61.14838 2550.0 92.389153 2783.0 115.116028 2789.0 135.632462 2310.0 183.62085 2155.0 232.197189 2445.0 339.137238 3559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114879 PEPMASS=339.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)dimethylamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C19H21ClN4/c1-24(2)13-5-12-21-19-16-6-3-4-7-17(16)22-18(23-19)14-8-10-15(20)11-9-14/h3-4,6-11H,5,12-13H2,1-2H3,(H,21,22,23) INCHIAUX=FQIBZBRPAORTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114879 SCANS=12445 53.140869 2339.0 55.33765 2391.0 56.50835 2354.0 73.959869 2594.0 78.679398 2316.0 82.403236 2675.0 96.498062 2160.0 101.593178 2379.0 103.128181 2569.0 104.291763 2806.0 110.793007 2316.0 117.045898 34582.0 119.700768 2470.0 142.041077 11780.0 160.007507 2375.0 185.406464 2632.0 189.664337 2368.0 199.808304 2106.0 239.03952 3978.0 241.052856 4101.0 252.033798 39377.0 254.049133 154399.0 339.138123 637697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114880 PEPMASS=408.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-(4,6-dipyrrolidinyl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]tri deca-2,4-dien-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(c2nc(N3CCCC3)nc(N3CCCC3)n2)C1 INCHI=InChI=1S/C22H29N7O/c30-19-7-5-6-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-8-1-2-9-26)23-21(25-22)27-10-3-4-11-27/h5-7,16-17H,1-4,8-15H2 INCHIAUX=NZPAMSHQYRPUFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114880 SCANS=12446 55.054779 54965.0 67.290031 26987.0 67.470009 26199.0 68.024727 42333.0 68.049728 24771.0 69.04509 32892.0 70.06562 210485.0 72.081161 54307.0 80.024803 40578.0 80.622398 30314.0 81.693893 26751.0 82.04055 39231.0 82.379509 37045.0 84.055969 34796.0 97.076073 1064394.0 110.059509 30207.0 111.066429 41742.0 111.091713 58125.0 115.054207 111744.0 117.057327 280215.0 122.071259 7106824.0 131.072739 33093.0 132.080887 563872.0 142.065308 275646.0 143.072983 157861.0 145.052673 60161.0 146.059341 23636.0 149.08226 1027651.0 153.113556 459647.0 158.059952 47935.0 160.075653 9900399.0 162.091095 205516.0 165.113419 907855.0 174.091431 128149.0 178.109283 113166.0 180.124222 56079.0 192.124283 737786.0 195.135452 44203.0 206.127121 89393.0 207.135361 377336.0 208.92305 108360.0 216.111923 258226.0 218.139771 812878.0 219.134369 294038.0 220.154602 41737.0 233.151489 32428.0 234.159317 48892.0 235.166672 252326.0 236.150375 2633509.0 245.15239 26767.0 247.16626 1487627.0 249.182022 12605309.0 259.16629 1092816.0 261.181976 31190052.0 273.183319 106660.0 285.183533 57769.0 287.198059 101337.0 299.198486 34553.0 311.197052 53976.0 313.214081 376171.0 337.179535 33523.0 354.204712 118069.0 366.202789 491583.0 406.117737 48590.0 406.23526 775881.0 408.250214 72951960.0 410.400787 39817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114881 PEPMASS=430.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one, 11-(4,6-dipyrrolidinyl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]tri deca-2,4-dien-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(c2nc(N3CCCC3)nc(N3CCCC3)n2)C1 INCHI=InChI=1S/C22H29N7O/c30-19-7-5-6-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-8-1-2-9-26)23-21(25-22)27-10-3-4-11-27/h5-7,16-17H,1-4,8-15H2 INCHIAUX=NZPAMSHQYRPUFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114881 SCANS=12447 66.980553 2533.0 132.568405 2504.0 213.55806 2464.0 384.596832 2849.0 427.934296 3683.0 430.231812 2311689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114882 PEPMASS=294.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-morpholin-4-ylphenyl)-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(N2CCOCC2)cc1)c1ccccc1 INCHI=InChI=1S/C19H19NO2/c21-19(17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)20-12-14-22-15-13-20/h1-11H,12-15H2/b11-8+ INCHIAUX=GLOZWQPXJZJOHF-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114882 SCANS=12448 50.01561 39009.0 51.023399 36576.0 53.03915 43802.0 55.018398 34462.0 57.637211 3878.0 77.038788 64506.0 79.054642 39115.0 81.033813 83203.0 91.054581 54305.0 91.074982 3855.0 93.057648 32896.0 95.049339 413561.0 102.046722 7058.0 103.054329 183005.0 104.049698 27907.0 105.033607 7625129.0 106.065407 51538.0 107.049103 17095.0 107.073112 5157.0 115.054222 124612.0 117.05764 33707.0 117.06974 62555.0 118.065201 203372.0 119.073059 576992.0 120.08075 88524.0 121.088676 37331.0 128.049606 6345.0 128.0616 12064.0 129.069809 31864.0 130.041977 17064.0 130.065186 290876.0 131.049255 354609.0 131.07225 27268.0 132.080902 41111.0 133.06424 17653.0 142.065094 100442.0 142.076813 7267.0 143.07309 54565.0 144.080948 347276.0 145.06485 36543.0 145.088455 36095.0 146.06012 67506.0 146.097183 35077.0 148.075638 22918.0 153.069366 5776.0 154.065079 177676.0 155.048233 6466.0 155.060852 7005.0 155.072739 8818.0 156.080994 105137.0 157.088608 28023.0 158.06015 36048.0 158.09639 124860.0 159.067795 4588.0 165.069946 25865.0 166.077881 7400.0 167.085709 27713.0 170.060043 110768.0 170.096268 111935.0 171.067764 9589.0 171.103897 18652.0 172.075729 890867.0 174.091202 95677.0 177.069077 7577.0 178.077545 55694.0 179.085709 58988.0 180.080765 26676.0 183.06781 15172.0 188.107132 37025.0 189.072693 4958.0 189.113892 5758.0 190.077454 15764.0 191.085251 19484.0 193.088455 22125.0 194.075195 6464.0 194.09639 38536.0 195.080475 7718.0 196.075104 3844.0 198.091125 46190.0 202.078003 8084.0 203.085709 16504.0 204.080734 23530.0 205.085724 11857.0 205.103592 7948.0 206.096359 41769.0 207.08046 189385.0 207.1017 7719.0 208.08699 44200.0 208.109421 7497.0 212.044571 4055.0 215.085464 17708.0 216.102707 34082.0 217.08844 40268.0 218.096329 21706.0 219.103333 7176.0 220.089432 20179.0 220.111832 289808.0 221.082138 66739.0 221.119461 54560.0 222.091461 126683.0 222.127045 39311.0 223.098312 8877.0 230.096802 78420.0 231.079071 5554.0 231.103729 15384.0 232.111771 158468.0 233.119324 4748.0 234.091675 64014.0 235.098816 21039.0 236.106934 229225.0 238.061874 4739.0 243.103989 22962.0 245.117599 7963.0 246.090622 6125.0 247.097626 4806.0 248.106903 610912.0 249.114746 410435.0 249.137695 6178.0 250.122574 1327504.0 251.129578 8186.0 258.126953 37774.0 260.105896 30513.0 274.11969 5924.0 276.138184 219235.0 292.131836 4501.0 294.14859 8548831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114883 PEPMASS=293.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-morpholin-4-ylphenyl)-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(N2CCOCC2)cc1)c1ccccc1 INCHI=InChI=1S/C19H19NO2/c21-19(17-4-2-1-3-5-17)11-8-16-6-9-18(10-7-16)20-12-14-22-15-13-20/h1-11H,12-15H2/b11-8+ INCHIAUX=GLOZWQPXJZJOHF-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114883 SCANS=12449 56.049992 6450.0 57.057758 17511.0 82.265129 2646.0 87.17617 2906.0 102.047058 3433.0 104.049637 59948.0 104.29335 2851.0 105.033798 54456.0 105.057457 575402.0 118.665604 2714.0 123.891586 3290.0 130.041245 13895.0 130.065384 12526.0 131.049561 5809.0 132.080917 18424.0 133.088516 6510.0 142.064667 3786.0 144.080521 3991.0 158.060272 78527.0 158.096664 58755.0 159.23085 3046.0 162.091461 18548.0 163.099274 131175.0 163.114685 4500.0 171.068039 12851.0 172.076187 18989.0 178.077423 17589.0 179.085602 137105.0 188.106857 12348.0 193.10141 4842.0 198.092331 4009.0 203.19136 3358.0 206.075531 6040.0 206.096146 55888.0 207.080765 900990.0 208.084167 5102.0 216.10199 156828.0 218.095642 11080.0 221.096603 22941.0 226.306625 2723.0 229.942886 2450.0 233.09465 3163.0 234.091385 318180.0 235.099213 385822.0 236.106277 11376.0 247.121353 3194.0 248.108017 5844.0 248.606903 3268.0 249.114624 6315.0 250.122101 11444.0 262.121857 17936.0 264.138123 16465.0 265.141235 5150.0 267.762756 2849.0 276.137787 14158.0 278.116913 4161.0 292.133026 285101.0 293.140839 1693481.0 294.148163 31469.0 350.34317 2914.0 372.926056 2864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114884 PEPMASS=223.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-(4-pyridyl)ethyl)indole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(CCc3ccncc3)c[nH]c2c1 INCHI=InChI=1S/C15H14N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-4,7-11,17H,5-6H2 INCHIAUX=UUEYCHLWAOBOHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114884 SCANS=12450 53.66814 2671.0 73.04673 2598.0 77.039337 3271.0 92.386467 4255.0 94.065308 1480479.0 103.054329 2740.0 103.365189 2459.0 113.187134 2887.0 118.47654 2783.0 130.065186 2915127.0 136.22403 2847.0 164.086594 22965.0 174.98526 3079.0 176.086945 273735.0 176.980591 44336.0 178.066238 48076.0 178.102478 19267.0 179.073166 3227.0 180.082138 23017.0 194.097946 44092.0 194.990631 4864.0 199.379211 2374.0 199.99678 28644.0 205.11348 17217.0 206.097382 32590.0 223.122864 658622.0 225.042816 57490.0 227.02121 14220.0 236.353897 3060.0 260.027466 2592.0 266.994965 2697.0 269.529266 2894.0 339.416718 2859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114885 PEPMASS=324.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Diethylamino-3-(4-methoxyphenyl)coumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1 INCHI=InChI=1S/C20H21NO3/c1-4-21(5-2)16-9-6-15-12-18(20(22)24-19(15)13-16)14-7-10-17(23-3)11-8-14/h6-13H,4-5H2,1-3H3 INCHIAUX=LPGQJMGJXIZHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114885 SCANS=12451 64.333344 3081.0 95.012512 12602.0 104.30439 3919.0 110.845123 3941.0 132.080704 4739.0 134.09613 21395.0 153.344208 3922.0 162.12764 66558.0 162.504608 3661.0 195.08049 4549.0 197.095581 20944.0 210.0914 4058.0 224.084473 10538.0 224.106918 34421.0 225.114548 15078.0 236.106293 4306.0 238.08519 29956.0 238.12085 31886.0 240.138062 162983.0 250.120941 8486.0 252.101624 657956.0 253.146072 19847.0 265.072205 49523.0 266.080505 17260.0 266.116852 20525.0 267.124939 655101.0 268.13269 66959.0 268.168854 202472.0 278.117096 6117.0 279.088623 5260.0 280.096558 5483190.0 294.112213 90517.0 295.119904 5627771.0 296.127045 68353.0 296.163971 36384.0 309.131226 34367.0 321.122223 4414.0 324.158997 4889393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114886 PEPMASS=346.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Diethylamino-3-(4-methoxyphenyl)coumarin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1 INCHI=InChI=1S/C20H21NO3/c1-4-21(5-2)16-9-6-15-12-18(20(22)24-19(15)13-16)14-7-10-17(23-3)11-8-14/h6-13H,4-5H2,1-3H3 INCHIAUX=LPGQJMGJXIZHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114886 SCANS=12452 55.54834 2209.0 66.753433 2229.0 70.459641 2166.0 81.770653 2344.0 96.699303 2552.0 104.303078 3077.0 153.414642 2537.0 329.178986 2864.0 346.140839 1499949.0 364.152466 11341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114887 PEPMASS=311.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=propyl (2E)-2-(phenylcarbonylamino)-3-(4-pyridyl)prop-2-enoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C(=Cc1ccncc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21)/b16-13+ INCHIAUX=XTGQAMBIEGIKFK-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114887 SCANS=12453 50.015709 2842.0 51.02351 19683.0 53.039139 118244.0 55.01836 4330.0 73.960167 2906.0 77.039009 16008.0 80.049667 5906.0 81.033478 20100.0 84.959999 4611.0 92.049553 6475.0 93.057503 64451.0 94.0653 238806.0 95.049347 68951.0 101.301773 3692.0 104.04953 190657.0 105.033569 2618737.0 107.678368 3211.0 119.060471 74584.0 120.044456 330542.0 122.060089 582798.0 148.039246 112703.0 152.363678 2926.0 156.080948 5403.0 180.080872 4626.0 190.086411 51764.0 197.106918 21621.0 198.091309 105781.0 205.097031 4215.0 208.076599 7009.0 208.097321 17253.0 223.086273 34072.0 225.102249 131596.0 251.081268 23901.0 269.092041 110451.0 311.138702 1887585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114888 PEPMASS=309.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=propyl (2E)-2-(phenylcarbonylamino)-3-(4-pyridyl)prop-2-enoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C(=Cc1ccncc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21)/b16-13+ INCHIAUX=XTGQAMBIEGIKFK-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114888 SCANS=12454 57.034111 41573.0 73.96241 2853.0 92.050484 41912.0 92.528633 2411.0 102.035057 56756.0 104.050613 3393.0 117.046013 384210.0 118.030067 40914.0 196.076874 69609.0 204.069183 49701.0 205.077148 150237.0 220.663925 2542.0 221.072281 184527.0 223.088562 5290.0 249.067047 12423.0 251.083145 15348.0 305.857819 2463.0 309.124725 433401.0 457.297791 2761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114889 PEPMASS=333.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=propyl (2E)-2-(phenylcarbonylamino)-3-(4-pyridyl)prop-2-enoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C(=Cc1ccncc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21)/b16-13+ INCHIAUX=XTGQAMBIEGIKFK-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114889 SCANS=12455 74.784103 2424.0 81.513412 2533.0 82.399902 2470.0 126.515106 2423.0 147.580505 2687.0 234.340897 2387.0 241.403 2283.0 264.481934 2665.0 266.97525 2372.0 269.975983 2357.0 333.120636 478967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114890 PEPMASS=345.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=propyl (2E)-2-(phenylcarbonylamino)-3-(4-pyridyl)prop-2-enoate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C(=Cc1ccncc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O3/c1-2-12-23-18(22)16(13-14-8-10-19-11-9-14)20-17(21)15-6-4-3-5-7-15/h3-11,13H,2,12H2,1H3,(H,20,21)/b16-13+ INCHIAUX=XTGQAMBIEGIKFK-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114890 SCANS=12456 66.754173 2604.0 67.390831 2611.0 76.085289 2156.0 81.254463 2267.0 104.309319 2240.0 117.046127 3971.0 136.243484 2342.0 242.635376 3405.0 262.103851 2077.0 309.125183 17174.0 336.7565 2186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114891 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114891 SCANS=12457 51.023491 3802.0 53.039021 17375.0 53.095669 3430.0 55.19762 3498.0 58.960781 4708.0 64.826523 3370.0 65.038948 7758.0 67.05455 51308.0 68.99752 135673.0 73.952599 3935.0 79.054527 77146.0 81.033684 7562.0 83.012863 4471.0 83.049347 17838.0 91.054237 7981.0 95.04924 125280.0 98.984253 22538.0 103.054192 683603.0 105.033524 128464.0 105.042213 4817.0 105.044273 3582.0 107.049011 98739.0 109.028328 26691.0 115.054153 5324.0 116.407928 3896.0 119.049156 8052.0 123.044029 91794.0 125.059601 37378.0 127.065536 3713.0 127.094688 4052.0 129.033417 705157.0 131.049332 3942.0 135.056061 10939.0 141.054901 34015.0 141.069702 19505.0 145.064453 5082.0 147.043747 26185.0 151.03891 2200334.0 152.061981 15620.0 153.06958 5076.0 154.025345 6142.0 154.077744 22723.0 155.085632 22472.0 157.10025 4494.0 160.494202 3709.0 165.070587 30172.0 166.077835 12261.0 167.085342 62115.0 169.049469 335849.0 169.100723 29742.0 171.043686 5720.0 178.077286 19390.0 179.085327 41987.0 181.063553 4991.0 182.071625 31302.0 183.079285 5446.0 185.095581 27682.0 185.396362 4404.0 194.072952 6296.0 197.095215 36542.0 207.080231 5426.0 210.066666 29299.0 211.074814 4930.0 223.075684 8319.0 225.090912 84218.0 225.532944 3944.0 235.075821 5607.0 238.062195 183626.0 247.92424 3856.0 251.070694 59576.0 252.047516 7033.0 252.077545 13086.0 253.085556 12900759.0 254.132233 5366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114892 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114892 SCANS=12458 50.507141 3169.0 53.03907 21290.0 65.039093 3957.0 65.901466 3281.0 66.737068 3068.0 67.054459 41284.0 68.997398 107859.0 69.001373 5337.0 69.033943 7084.0 77.039108 4379.0 79.054443 59399.0 81.033974 4422.0 83.013 3943.0 83.049477 19017.0 84.959557 3509.0 91.054123 4151.0 95.049156 108367.0 98.98407 15199.0 103.054153 604888.0 105.033447 117594.0 107.049004 90084.0 109.02829 20089.0 115.055107 4333.0 119.048279 4404.0 123.04409 90999.0 125.059677 24790.0 129.033356 674119.0 135.054901 5029.0 141.055344 35463.0 141.06813 27980.0 145.064789 3556.0 147.043884 17358.0 151.038879 2016763.0 152.06218 7610.0 153.069733 3717.0 154.07756 20864.0 155.085358 19767.0 157.957077 3331.0 162.376968 3634.0 165.069717 26840.0 166.07753 7007.0 167.0849 45711.0 169.049438 234164.0 169.065826 8412.0 169.100815 22058.0 171.043304 3689.0 178.077728 18826.0 179.085388 35605.0 181.064972 5324.0 182.072769 23813.0 183.080521 7515.0 185.095795 18111.0 194.072739 5516.0 197.096039 38489.0 210.065948 23455.0 211.075287 6547.0 223.075439 6606.0 225.090775 80972.0 235.076035 5644.0 237.054535 6915.0 238.062195 142670.0 251.07074 50725.0 252.049347 6728.0 252.078018 12830.0 253.08551 11676189.0 254.128937 4486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114893 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114893 SCANS=12459 63.02354 4997.0 66.311768 3069.0 73.961052 2925.0 105.034683 108154.0 109.029602 14303.0 112.98481 4722.0 114.98983 3727.0 115.055656 4001.0 117.034599 34485.0 122.036949 3866.0 131.612335 3170.0 135.372131 3077.0 141.034668 3600.0 143.050232 31494.0 145.029449 5242.0 146.037262 13099.0 146.862549 3097.0 149.024582 105294.0 165.070984 14409.0 167.03569 6600.0 167.050522 22996.0 167.086151 3547.0 169.029282 19940.0 170.009399 3328.0 174.032425 12927.0 178.026703 3457.0 179.086517 40014.0 179.107681 13463.0 180.057755 33207.0 181.065536 26726.0 185.060013 2958.0 193.066757 29877.0 194.073654 24394.0 195.081024 17970.0 206.072876 23236.0 207.081726 189976.0 207.10202 17885.0 208.05304 147971.0 209.060577 28069.0 211.178497 3484.0 221.060471 11451.0 222.068604 207403.0 223.076813 147431.0 236.047577 4843.0 238.064011 3651.0 249.056595 4614.0 250.064194 32761.0 251.071442 8493128.0 270.142487 3759.0 282.053314 5649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114894 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114894 SCANS=12460 57.423641 2980.0 82.408867 2809.0 91.152168 2614.0 92.389847 3432.0 104.299713 3941.0 105.0345 71051.0 109.029266 10701.0 112.985847 6605.0 114.989578 5594.0 117.034798 24137.0 122.036949 5959.0 133.029495 3052.0 143.049789 20926.0 145.029037 4931.0 146.036057 3518.0 149.024277 58511.0 149.323517 2779.0 165.070648 4118.0 167.050217 14389.0 167.086609 3850.0 169.028915 17861.0 174.032181 12238.0 179.086548 35580.0 179.107346 14196.0 180.057312 27150.0 181.065704 20930.0 190.607025 3020.0 193.065872 12607.0 194.073395 16087.0 195.081085 17818.0 206.073105 13987.0 207.08165 136119.0 207.102127 22296.0 208.05275 109905.0 208.075195 3342.0 209.060425 26930.0 212.085861 3489.0 221.05954 4163.0 222.068298 136614.0 223.076157 108172.0 236.046631 3896.0 239.701508 3225.0 250.063538 26105.0 251.071289 7100484.0 320.359955 3213.0 462.757416 3064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114895 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114895 SCANS=12461 54.368038 1979.0 56.101719 2154.0 82.395103 2706.0 84.959869 8249.0 116.440842 2062.0 118.646156 2930.0 180.5448 2032.0 193.770309 2286.0 234.951538 2562.0 260.913025 2737.0 275.067719 106317.0 275.160675 3639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114896 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114896 SCANS=12462 55.82877 2255.0 72.50824 2399.0 118.663361 2683.0 118.966858 2736.0 126.986748 3261.0 146.961441 12356.0 157.973785 2473.0 174.956406 5565.0 186.914215 2658.0 208.399292 6069.0 208.42247 5789.0 251.071579 171104.0 304.914917 3685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114897 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114897 SCANS=12463 50.142311 2654.0 55.17461 2448.0 66.748001 3590.0 73.960182 2591.0 104.292618 4276.0 118.663132 2687.0 133.37146 2617.0 168.050476 2320.0 219.501465 2785.0 222.068054 2974.0 240.962234 2637.0 251.071304 276662.0 294.992371 4359.0 304.91333 3178.0 311.996979 10435.0 355.98465 3900.0 358.460968 2640.0 383.978668 19586.0 435.001282 37503.0 456.894165 3321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114898 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-5-methylflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-10-7-12(17)8-15-16(10)13(18)9-14(19-15)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=QGHXBJKZPBTQQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114898 SCANS=12464 73.948013 2194.0 82.393944 3063.0 84.959846 3363.0 92.374359 2459.0 123.367317 2383.0 173.810486 2521.0 185.219696 2269.0 210.950119 2472.0 265.065948 2274.0 275.067078 91916.0 275.161041 3717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114899 PEPMASS=411.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(6,7-dimethoxyisoquinolyl)(3,4-dimethoxyphenyl)methyl]propanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NC(c1ccc(OC)c(OC)c1)c1nccc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C23H26N2O5/c1-6-21(26)25-22(15-7-8-17(27-2)18(12-15)28-3)23-16-13-20(30-5)19(29-4)11-14(16)9-10-24-23/h7-13,22H,6H2,1-5H3,(H,25,26) INCHIAUX=LCWZSKXNBXCOQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114899 SCANS=12465 58.287571 4709.0 71.038307 4213.0 74.018768 4593.0 82.496094 4665.0 90.786789 4498.0 124.950394 4161.0 141.029709 4578.0 173.069931 7168.0 186.078186 18455.0 194.096863 5102.0 201.065414 6186.0 202.072723 22263.0 208.073639 5388.0 217.096741 381027.0 220.07518 77284.0 221.083191 126410.0 222.090866 76047.0 233.082779 112423.0 234.090912 125365.0 235.098923 50943.0 236.07016 63352.0 236.105637 39395.0 237.076233 7435.0 240.100021 9389.0 246.091782 7973.0 247.098358 34022.0 248.070175 125738.0 249.077789 549126.0 250.085495 456138.0 250.116043 6870.0 251.092819 10227.0 252.101562 40771.0 261.076385 34104.0 262.085663 95575.0 263.093475 1238331.0 264.068268 82364.0 264.101105 1556775.0 265.073364 53722.0 265.108734 197385.0 266.11615 23319.0 267.123077 8579.0 271.082001 8611.0 273.122772 144930.0 276.064697 58666.0 276.098328 11257.0 277.072296 108430.0 277.108978 54275.0 278.080688 1013278.0 278.11615 79948.0 279.088196 348634.0 280.096069 904243.0 289.072784 10965.0 290.080444 59986.0 291.088257 417474.0 292.096008 1910674.0 293.069397 54252.0 293.103607 713649.0 294.111664 2831209.0 295.118073 10309.0 305.103149 38569.0 306.07489 625879.0 306.112305 187441.0 307.08252 469068.0 307.119324 2370972.0 308.09079 897237.0 308.124481 23417.0 309.098907 236709.0 320.090485 118344.0 321.095581 7451.0 322.106567 11069266.0 323.113922 394656.0 336.52655 4933.0 338.137756 11524146.0 339.764008 5804.0 411.190216 1439901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114900 PEPMASS=433.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(6,7-dimethoxyisoquinolyl)(3,4-dimethoxyphenyl)methyl]propanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NC(c1ccc(OC)c(OC)c1)c1nccc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C23H26N2O5/c1-6-21(26)25-22(15-7-8-17(27-2)18(12-15)28-3)23-16-13-20(30-5)19(29-4)11-14(16)9-10-24-23/h7-13,22H,6H2,1-5H3,(H,25,26) INCHIAUX=LCWZSKXNBXCOQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114900 SCANS=12466 56.131691 2592.0 65.011269 2552.0 104.311882 4691.0 154.648743 2981.0 250.087692 2906.0 263.093323 16274.0 264.101257 24939.0 278.079346 12962.0 280.09671 13021.0 292.096375 51426.0 293.104004 6456.0 294.112091 63157.0 302.487396 3111.0 306.0755 5523.0 306.11496 3517.0 307.083496 8201.0 307.118683 62397.0 308.090973 18697.0 322.106598 246705.0 323.114624 14290.0 338.137512 111674.0 365.610992 2900.0 377.14566 13474.0 418.149628 4729.0 433.172394 2779947.0 440.285797 3618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114901 PEPMASS=188.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-methylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)cc(C)c2c1 INCHI=InChI=1S/C12H13NO/c1-3-9-4-5-11-10(7-9)8(2)6-12(14)13-11/h4-7H,3H2,1-2H3,(H,13,14) INCHIAUX=JFYWBUOEUUZAEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114901 SCANS=12467 55.93491 3230.0 60.53204 2331.0 66.735031 3030.0 84.96006 11284.0 88.021744 11662.0 88.149269 2368.0 89.025414 5245.0 92.367722 3151.0 97.007874 5230.0 105.94265 3174.0 115.054298 30108.0 122.961533 4311.0 128.06218 2816.0 140.050354 4356.0 142.065323 679440.0 143.085754 20814.0 153.069641 3261.0 154.221954 2455.0 155.073395 4910.0 159.068207 3005.0 160.075851 22940.0 164.983429 10453.0 168.080765 3042.0 170.096588 230786.0 173.083694 103278.0 173.100616 3671.0 185.385284 2870.0 188.107147 2706594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114902 PEPMASS=210.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-methylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)cc(C)c2c1 INCHI=InChI=1S/C12H13NO/c1-3-9-4-5-11-10(7-9)8(2)6-12(14)13-11/h4-7H,3H2,1-2H3,(H,13,14) INCHIAUX=JFYWBUOEUUZAEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114902 SCANS=12468 84.959991 2417.0 91.35009 2284.0 116.733597 2040.0 118.641006 2266.0 122.533203 1981.0 135.147675 2198.0 136.201157 2553.0 144.949448 2405.0 176.98085 3063.0 210.088516 77199.0 210.495026 2287.0 212.879837 2333.0 256.002472 2710.0 329.407623 2704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114903 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(4-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(F)cc2)cc(OC)c1OC INCHI=InChI=1S/C18H20FNO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=TZZGWONSOUIZGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114903 SCANS=12469 51.023479 3848.0 52.056171 2696.0 53.03904 5142.0 62.64735 2870.0 71.02948 6387.0 73.967308 2946.0 74.096443 2752.0 75.023331 3930.0 82.408981 3414.0 82.413673 3245.0 95.028976 5308.0 96.036987 114362.0 97.044777 156696.0 104.049187 20656.0 109.064377 3420.0 114.637573 3344.0 118.414757 3428.0 122.039383 7249.0 123.035172 3362.0 124.055573 5482052.0 137.059357 4463.0 139.038116 5685.0 153.054214 3446.0 154.06218 330371.0 169.085556 187265.0 193.085098 3197.0 211.096115 504356.0 334.142334 5205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114904 PEPMASS=368.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(4-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(F)cc2)cc(OC)c1OC INCHI=InChI=1S/C18H20FNO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=TZZGWONSOUIZGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114904 SCANS=12470 73.973534 2207.0 118.688133 2870.0 165.863937 2226.0 202.352966 2463.0 209.590561 4712.0 274.525116 2257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114905 PEPMASS=340.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2ccc(C)c(Cl)c2)[nH]1 INCHI=InChI=1S/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=AIEQQFUQUBEGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114905 SCANS=12471 65.038857 23861.0 73.951622 29927.0 79.241768 52857.0 79.247147 57901.0 79.589661 28184.0 92.049423 183071.0 92.374199 24348.0 104.048721 36661.0 125.01516 104169.0 127.710716 25929.0 129.044662 474733.0 130.065262 46543.0 142.042526 26058.0 144.080658 103863.0 152.025986 41733.0 154.042114 26813.0 155.060074 554719.0 155.073593 100592.0 167.072281 40618.0 168.080048 120083.0 169.07547 173321.0 170.081879 28534.0 171.092834 207353.0 178.04097 104790.0 182.098038 69336.0 186.101303 115662.0 197.106064 45404.0 199.123962 52772.0 208.098557 173054.0 234.10173 227774.0 243.067795 599982.0 254.04808 144711.0 260.117584 528560.0 261.123322 293933.0 262.133911 704622.0 268.063965 149885.0 269.071136 36155.0 270.078888 196027.0 276.148865 420104.0 277.159149 29815.0 279.068481 38956.0 280.07251 33263.0 281.069489 55142.0 282.0784 542953.0 283.086182 1349923.0 284.059418 37188.0 285.085541 42016.0 290.165039 61435.0 294.080933 44464.0 295.089294 61675.0 296.09433 109797824.0 297.428375 37589.0 298.093353 165221.0 304.179962 336952.0 305.187592 159876.0 310.110138 3220731.0 311.113861 234248.0 312.125427 1988146.0 315.080109 42959.0 324.111298 156616.0 325.127777 52743.0 338.14389 35459.0 339.145355 52459.0 340.15683 107616728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114906 PEPMASS=338.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2ccc(C)c(Cl)c2)[nH]1 INCHI=InChI=1S/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=AIEQQFUQUBEGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114906 SCANS=12472 62.495338 3229.0 71.235321 2785.0 82.406883 3472.0 94.258133 2710.0 117.045967 3840.0 118.053032 4039.0 136.040115 6016.0 140.026382 2860.0 142.040451 18384.0 205.076599 7522.0 207.091904 36381.0 211.091202 3513.0 211.110138 5102.0 221.097687 4131.0 232.087799 371930.0 241.054413 7616.0 256.087982 13703.0 258.103119 44107.0 266.047363 3248.0 274.134583 27390.0 286.136932 4135.0 288.114624 6299.0 294.080475 2479919.0 294.421814 3904.0 302.166718 36593.0 308.095184 79489.0 310.11142 122974.0 322.110748 29871.0 336.127075 45657.0 337.134247 3432.0 337.702911 6033.0 338.143188 6340283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114907 PEPMASS=339.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2ccc(C)c(Cl)c2)[nH]1 INCHI=InChI=1S/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=AIEQQFUQUBEGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114907 SCANS=12473 51.339291 2406.0 69.070343 30441.0 70.073143 4025.0 84.959557 3779.0 92.368294 2976.0 105.44635 2714.0 110.370506 2904.0 128.500381 2767.0 129.04451 26723.0 129.635025 3038.0 130.047913 15548.0 130.06517 3390.0 155.060471 23281.0 156.063492 24257.0 168.067947 3080.0 169.074005 4752.0 170.078674 11792.0 171.055878 3885.0 180.081207 4517.0 181.085907 6718.0 182.080978 19192.0 182.792969 3006.0 183.08783 31232.0 184.086105 21469.0 185.091049 23127.0 185.382568 3525.0 197.107086 36842.0 198.111023 60955.0 199.105255 33004.0 243.067795 16825.0 244.071716 28968.0 247.109711 3584.0 254.05484 3183.0 261.121643 11211.0 269.06601 14964.0 275.137665 5728.0 282.078033 15174.0 283.083679 87300.0 284.089539 142757.0 285.060638 3482.0 285.095734 5569.0 289.152222 18532.0 294.081787 3750.0 295.082611 6240.0 296.094635 78776.0 297.097595 331086.0 298.104645 57129.0 307.093231 4505.0 308.093964 34431.0 309.097443 272543.0 310.106354 64565.0 311.113312 56036.0 316.080627 6136.0 322.113007 21271.0 323.11319 207163.0 324.120514 68340.0 337.131226 3882.0 339.14447 2702262.0 339.65332 4244.0 340.158173 21190.0 486.18399 3280.0 532.440002 3115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114908 PEPMASS=374.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2ccc(C)c(Cl)c2)[nH]1 INCHI=InChI=1S/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=AIEQQFUQUBEGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114908 SCANS=12474 61.98798 60417.0 68.784843 2282.0 75.154701 2819.0 85.30957 2246.0 135.722946 2261.0 160.329727 2711.0 172.982498 2302.0 232.088547 14994.0 247.843369 2458.0 274.132935 2672.0 294.080444 89021.0 294.115784 4470.0 307.060181 2729.0 310.111145 3816.0 338.143005 465191.0 360.126007 2405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114909 PEPMASS=339.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-chloro-4-methylphenyl)[2-(ethylpropyl)quinazolin-4-yl]amine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)c1nc2ccccc2c(=Nc2ccc(C)c(Cl)c2)[nH]1 INCHI=InChI=1S/C20H22ClN3/c1-4-14(5-2)19-23-18-9-7-6-8-16(18)20(24-19)22-15-11-10-13(3)17(21)12-15/h6-12,14H,4-5H2,1-3H3,(H,22,23,24) INCHIAUX=AIEQQFUQUBEGIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114909 SCANS=12475 51.339291 2406.0 69.070343 30441.0 70.073143 4025.0 84.959557 3779.0 92.368294 2976.0 105.44635 2714.0 110.370506 2904.0 128.500381 2767.0 129.04451 26723.0 129.635025 3038.0 130.047913 15548.0 130.06517 3390.0 155.060471 23281.0 156.063492 24257.0 168.067947 3080.0 169.074005 4752.0 170.078674 11792.0 171.055878 3885.0 180.081207 4517.0 181.085907 6718.0 182.080978 19192.0 182.792969 3006.0 183.08783 31232.0 184.086105 21469.0 185.091049 23127.0 185.382568 3525.0 197.107086 36842.0 198.111023 60955.0 199.105255 33004.0 243.067795 16825.0 244.071716 28968.0 247.109711 3584.0 254.05484 3183.0 261.121643 11211.0 269.06601 14964.0 275.137665 5728.0 282.078033 15174.0 283.083679 87300.0 284.089539 142757.0 285.060638 3482.0 285.095734 5569.0 289.152222 18532.0 294.081787 3750.0 295.082611 6240.0 296.094635 78776.0 297.097595 331086.0 298.104645 57129.0 307.093231 4505.0 308.093964 34431.0 309.097443 272543.0 310.106354 64565.0 311.113312 56036.0 316.080627 6136.0 322.113007 21271.0 323.11319 207163.0 324.120514 68340.0 337.131226 3882.0 339.14447 2702262.0 339.65332 4244.0 340.158173 21190.0 486.18399 3280.0 532.440002 3115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114910 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-DIMETHOXYFLAVONE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=BZKORUNDAHVLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114910 SCANS=12476 53.039211 6666.0 54.008511 4000.0 60.52977 4057.0 61.275421 3857.0 68.724129 6533.0 68.727814 4733.0 71.952469 4530.0 72.126717 4418.0 79.018349 18183.0 79.054413 4915.0 83.418114 3724.0 84.344391 4418.0 84.959953 127062.0 91.054604 32859.0 92.025757 5390.0 95.049332 26415.0 102.426437 4409.0 102.97023 30423.0 103.054398 16193.0 104.273849 6084.0 105.03347 495735.0 106.76329 4196.0 107.01268 48268.0 108.021133 6861.0 110.80896 4739.0 118.041237 8760.0 119.049423 39611.0 121.065231 6351.0 122.036522 5801.0 123.043793 5460.0 125.059937 20018.0 133.0289 6016.0 135.043991 429445.0 141.070389 23055.0 149.059357 8457.0 151.039261 44669.0 152.062469 25046.0 153.018112 5610.0 153.06987 20469.0 163.038849 27596.0 165.070053 19159.0 166.077927 6833.0 167.085953 7816.0 168.041687 93587.0 168.057007 7500.0 169.064697 68038.0 177.054932 7665.0 180.056641 34313.0 181.064697 644814.0 183.080338 6067.0 194.071487 8890.0 195.080383 102916.0 196.052567 9300.0 197.05957 391666.0 208.052322 6918.0 209.059525 56039.0 210.068558 7902.0 211.075195 627740.0 212.083725 40518.0 221.058716 6199.0 223.074554 28729.0 224.046234 134571.0 224.084488 15976.0 225.054504 203300.0 226.061661 6940.0 227.106232 59032.0 234.020538 5090.0 236.046097 6494.0 237.054504 28879.0 239.06987 491507.0 240.077728 2079619.0 249.045456 4542.0 251.068817 7247.0 252.04126 198160.0 253.002762 36654.0 253.049942 27122.0 260.027588 26411.0 265.939697 4805.0 266.059326 16066.0 267.06485 15335478.0 268.07254 4836146.0 270.051727 402635.0 281.082092 8019.0 281.868805 6102.0 282.085938 25082.0 283.096008 13322136.0 284.328308 5472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114911 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-DIMETHOXYFLAVONE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=BZKORUNDAHVLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114911 SCANS=12477 52.632599 3361.0 53.03915 14092.0 63.715519 3068.0 66.403137 3295.0 79.018112 4186.0 91.054283 5042.0 95.04882 7780.0 103.053978 6622.0 104.277878 4012.0 105.033363 232242.0 107.012978 17710.0 118.041527 4700.0 119.049133 25418.0 122.035873 5955.0 123.043579 3380.0 125.059036 4840.0 133.028214 3881.0 135.043808 216049.0 135.053711 7541.0 136.199829 3801.0 141.070007 8297.0 151.038574 26553.0 152.062576 3439.0 153.069321 4577.0 163.039215 6658.0 165.068863 5680.0 168.041107 29803.0 169.065109 22931.0 178.544861 3771.0 180.05658 16217.0 181.064468 323037.0 183.080566 4911.0 195.062851 4711.0 195.080658 48241.0 197.059341 166060.0 205.335052 3671.0 209.059418 23918.0 211.075073 286187.0 212.082489 15328.0 213.320358 4499.0 222.065704 4064.0 223.07486 13747.0 224.046234 60943.0 224.083267 4284.0 225.054382 89164.0 226.061432 4411.0 227.106277 27572.0 236.946564 4775.0 237.053284 8474.0 239.069641 225319.0 240.077438 986056.0 247.116852 3164.0 252.040695 72329.0 253.048813 14045.0 266.057343 5382.0 267.064606 7566849.0 268.072266 2573726.0 270.051575 192319.0 282.083557 4885.0 283.095764 6822957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114912 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-DIMETHOXYFLAVONE CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=BZKORUNDAHVLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114912 SCANS=12478 59.783661 3598.0 64.179237 3513.0 79.156326 3116.0 82.392433 4673.0 91.053658 4686.0 116.432327 3345.0 136.203827 4056.0 151.038116 7039.0 200.856232 3636.0 209.530289 6894.0 290.054901 70594.0 304.068512 7001.0 305.078003 4399493.0 323.088989 51284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114913 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-DIMETHOXYFLAVONE CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=BZKORUNDAHVLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114913 SCANS=12479 60.533249 2556.0 61.569221 2643.0 74.350891 2590.0 82.391327 3135.0 91.054138 9325.0 91.946747 2698.0 92.371033 3318.0 97.07605 2338.0 104.280563 2821.0 111.263321 2605.0 264.685577 2563.0 290.052368 23601.0 303.376709 4355.0 305.077484 2065019.0 316.374054 2857.0 323.088959 17799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114914 PEPMASS=281.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6-DIMETHOXYFLAVONE CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-14-13(10-12)15(18)17(20-2)16(21-14)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=BZKORUNDAHVLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114914 SCANS=12480 69.871498 2173.0 73.953903 2424.0 80.616814 2340.0 104.290588 2179.0 104.510361 2215.0 108.021912 30724.0 118.655182 2342.0 123.045509 8939.0 131.050629 4054.0 208.053757 4696.0 209.061981 3508.0 216.922623 78358.0 221.061722 5077.0 234.932816 63148.0 236.048187 67146.0 251.072021 20300.0 256.081055 2087.0 266.059692 13490.0 275.302399 2433.0 280.939972 2905.0 281.08255 36095.0 403.198029 2292.0 524.789673 2569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114915 PEPMASS=266.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-phenylhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(-c3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C17H15NO2/c1-10-8-11(2)14-13(9-10)18-17(20)15(16(14)19)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,18,19,20) INCHIAUX=PPLSLNORHQCJDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114915 SCANS=12481 82.395554 5312.0 85.975479 3142.0 89.038643 38978.0 91.054298 180117.0 92.375641 4752.0 93.069969 13459.0 103.054024 14106.0 104.049454 4942.0 104.284203 4354.0 105.033333 127555.0 105.069801 6821.0 107.709007 3370.0 115.053932 99260.0 117.033073 33748.0 118.064827 4346.0 119.048813 7770.0 120.080612 86822.0 129.069763 4609.0 132.044235 5099.0 132.080704 7274.0 142.064957 287131.0 145.028152 71369.0 146.060013 18514.0 148.075378 645506.0 156.044266 7083.0 160.075394 207235.0 165.068939 6686.0 170.059692 168599.0 174.054611 103816.0 178.077484 176217.0 179.085815 18685.0 180.079498 6447.0 190.064194 12326.0 191.085236 15883.0 192.095093 25299.0 193.10083 583175.0 194.095535 5248.0 195.104172 5270.0 202.077591 19396.0 203.085449 66200.0 204.062622 4425.0 204.080414 355971.0 205.088089 571921.0 206.109528 14817.0 207.104141 68067.0 209.107834 14235.0 210.126968 32454.0 215.072891 6785.0 218.095871 64155.0 219.068741 5426.0 219.080338 4726.0 219.103729 83696.0 220.111603 813156.0 221.095245 21192.0 222.127808 7390.0 223.098633 12753.0 228.079865 4599.0 229.088455 7418.0 230.096024 202786.0 230.12207 7440.0 231.104004 24581.0 232.074921 113973.0 233.083084 1914023.0 237.11409 17129.0 238.121246 7578.0 246.090912 87122.0 247.098404 81719.0 248.10643 2393030.0 250.087097 20595.0 251.094772 14640.0 265.109436 15421.0 266.116974 10531105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114916 PEPMASS=264.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-phenylhydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(-c3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C17H15NO2/c1-10-8-11(2)14-13(9-10)18-17(20)15(16(14)19)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,18,19,20) INCHIAUX=PPLSLNORHQCJDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114916 SCANS=12482 51.348301 29374.0 72.235237 33049.0 73.970154 28781.0 82.419868 26755.0 82.763802 26052.0 92.398567 30271.0 102.035011 251932.0 105.071297 48114.0 116.050743 7810621.0 117.034752 14120805.0 120.082169 107756.0 146.061356 1838450.0 209.09787 73320.0 218.09816 61234.0 219.105865 650083.0 220.113449 21689750.0 221.097961 493137.0 234.092529 38368.0 235.099686 40531.0 236.108124 450931.0 246.092789 115546.0 249.0802 233043.0 251.095383 1380018.0 262.983032 48277.0 263.092804 192204.0 264.103241 123647280.0 275.999176 32765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114917 PEPMASS=288.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-phenylhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(-c3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C17H15NO2/c1-10-8-11(2)14-13(9-10)18-17(20)15(16(14)19)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,18,19,20) INCHIAUX=PPLSLNORHQCJDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114917 SCANS=12483 59.180969 2359.0 59.972561 2762.0 60.087029 2683.0 102.193741 2678.0 109.994034 2241.0 118.66008 2452.0 122.876068 2545.0 129.023941 2669.0 143.071045 2497.0 166.844879 2328.0 262.889618 3258.0 288.098969 2171828.0 306.109253 10263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114918 PEPMASS=356.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrahydropalmatine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114918 SCANS=12484 63.859421 25272.0 63.862598 15620.0 65.03936 18284.0 68.032173 13985.0 75.044418 22826.0 78.67141 12714.0 79.054558 455987.0 82.385674 17352.0 91.054367 210041.0 93.070267 23057.0 95.049606 16280.0 103.054283 389453.0 104.06192 70148.0 105.03405 15553.0 105.069962 1441686.0 107.049179 297959.0 107.085587 64483.0 108.057137 27273.0 109.064957 33278.0 118.041458 208419.0 118.064903 23864.0 119.049294 109766.0 120.0569 192908.0 121.064636 385742.0 122.072083 114516.0 123.080673 77019.0 124.052856 18435.0 130.06456 15356.0 131.049835 105878.0 131.072968 27229.0 132.057037 35635.0 132.081497 20385.0 133.06488 1004289.0 134.060349 118828.0 134.07251 677349.0 135.044189 562917.0 135.080383 513554.0 136.051971 168259.0 136.185608 16039.0 137.060287 93973.0 137.096741 65432.0 139.075653 22843.0 145.06456 31797.0 146.060486 113151.0 146.072662 41943.0 147.068039 50813.0 147.080536 29470.0 148.052551 102874.0 148.075745 2457087.0 149.060593 137250.0 149.084564 22332.0 150.067673 5708278.0 151.061493 35199.0 151.075485 1061415.0 158.05954 55738.0 158.073212 121437.0 159.044235 25262.0 159.068268 29154.0 160.052094 51774.0 160.075485 385371.0 161.060318 34446.0 161.083435 257415.0 162.054871 208222.0 162.093277 18647.0 163.062866 826361.0 164.083252 51475.0 164.107635 56942.0 165.091141 8705823.0 172.074265 18856.0 173.084061 28835.0 174.054321 813036.0 174.068405 145319.0 174.089981 108072.0 175.062714 71748.0 175.076233 78025.0 176.070679 6417430.0 177.07843 5650628.0 179.107925 19855.0 189.074905 22825.0 189.092834 240614.0 190.086365 1825984.0 191.094147 72914.0 191.414764 19676.0 192.101944 57484504.0 192.794159 18597.0 204.101303 282888.0 205.109741 444184.0 221.096634 31726.0 233.095261 54565.0 234.10524 28918.0 235.109421 18443.0 237.090454 32878.0 249.09169 64009.0 250.099533 86384.0 251.106674 31139.0 261.090302 55883.0 263.106689 59180.0 264.111237 97195.0 265.08728 32131.0 265.122345 196890.0 275.132843 124343.0 277.122986 33445.0 278.090454 19257.0 278.118927 56679.0 279.098267 48726.0 280.103088 25467.0 280.135803 143307.0 281.116058 234144.0 290.114258 23563.0 292.096893 23937.0 293.116943 474169.0 294.113831 81444.0 294.148682 156047.0 295.129944 30220.0 296.131439 124416.0 297.111786 75531.0 298.145538 225761.0 306.113953 73843.0 306.150452 23454.0 308.127899 552981.0 309.108368 172967.0 310.109711 38228.0 310.144104 208946.0 312.1604 279101.0 322.143494 540468.0 323.153534 28243.0 324.126221 78296.0 324.163422 183782.0 325.130859 79796.0 326.138794 334207.0 327.15744 35662.0 328.020599 19305.0 339.157928 82563.0 340.154022 1554988.0 341.161957 255158.0 346.032471 67273.0 354.170929 23942.0 354.449066 25588.0 356.185455 43735828.0 357.935577 16676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114919 PEPMASS=355.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrahydropalmatine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2 INCHI=InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3 INCHIAUX=AEQDJSLRWYMAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114919 SCANS=12485 51.868401 2415.0 56.965 15882.0 68.26004 2779.0 84.959557 11200.0 100.78833 3016.0 112.909302 2585.0 119.049316 2966.0 119.229851 2288.0 120.010223 2659.0 120.056282 2907.0 136.179047 2754.0 144.741196 3060.0 148.051193 13510.0 149.055542 12206.0 150.06514 4808.0 155.54599 2712.0 163.07489 3197.0 165.091095 19276.0 176.069885 5641.0 190.086258 21520.0 191.089096 14248.0 192.101959 103424.0 193.105164 18805.0 218.867401 3727.0 218.997055 4151.0 237.006363 13795.0 257.112488 2533.0 265.015259 2729.0 283.027252 24774.0 293.100952 3355.0 293.134766 2981.0 295.115723 17136.0 296.126831 5133.0 297.131195 21765.0 299.020813 11500.0 307.11618 5906.0 308.125885 3662.0 309.007111 10944.0 309.13327 26811.0 310.142059 13127.0 311.146637 98006.0 317.03125 4997.0 320.128052 3754.0 321.131439 117355.0 322.142395 4014.0 323.110687 27876.0 323.143982 24442.0 324.119202 22851.0 325.126556 42886.0 326.133179 11948.0 327.017151 58059.0 331.009857 2917.0 337.127045 26316.0 338.13681 37925.0 339.142029 550407.0 340.150513 19078.0 345.028076 161866.0 353.15509 13361.0 355.012238 62351.0 355.173248 963118.0 356.185089 76217.0 363.036682 5201.0 368.042816 9491.0 373.022614 46187.0 396.041107 3714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114920 PEPMASS=263.107 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl){2-[4-(4-phenyl(1,3-thiazol-2-yl))piperazinyl]quinazolin- 4-yl}amine CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccccc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H28N6O2S/c1-36-21-12-13-24(26(18-21)37-2)30-27-22-10-6-7-11-23(22)31-28(33-27)34-14-16-35(17-15-34)29-32-25(19-38-29)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,33) INCHIAUX=RCVVYGVSUSFWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114920 SCANS=12486 56.049881 7223.0 65.038979 22163.0 67.453568 3934.0 68.049683 21978.0 69.044968 18979.0 70.061302 8378.0 70.065437 171089.0 70.069809 6503.0 71.060753 6238.0 73.863876 4009.0 78.034111 8783.0 78.046669 24686.0 79.017723 7764.0 79.05442 7440.0 80.14856 4519.0 81.033943 4274.0 81.057564 4074.0 82.393288 4625.0 83.048553 5754.0 85.076317 5832.0 86.006111 8259.0 90.906464 3740.0 91.054237 803094.0 92.049469 40706.0 92.057472 20375.0 93.057327 53189.0 94.041199 4659.0 95.036453 5578.0 95.049019 77991.0 95.496758 3855.0 96.044281 76441.0 99.013786 7525.0 102.046219 226949.0 102.053902 8763.0 103.054008 26765.0 104.049156 46762.0 105.045349 3717.0 106.065208 7682.0 107.011917 5418.0 107.049232 4911.0 108.044891 4983.0 108.05648 33413.0 109.052238 27842.0 109.064583 98176.0 110.059959 123275.0 117.057266 28322.0 118.06459 25858.0 118.350304 4318.0 120.044128 5221.0 121.010468 8406.0 122.035721 16713.0 122.059677 44757.0 123.026077 18501.0 123.043831 36647.0 123.066597 4692.0 124.039124 16262.0 124.051567 8716.0 124.075348 92181.0 125.059601 23613.0 129.044357 20069.0 130.053986 5007.0 130.064789 16646.0 131.059952 61879.0 132.067444 7169.0 134.01825 156556.0 135.026077 734363.0 136.029434 30071.0 137.059097 8655.0 137.544205 4176.0 138.054626 778263.0 138.067215 230776.0 138.553711 5136.0 139.058212 34492.0 139.070374 4057.0 143.060623 8814.0 143.072525 6069.0 144.054993 15872.0 144.067719 7608.0 144.080566 7064.0 145.076141 28464.0 146.065048 36299.0 147.026184 30246.0 147.055038 104981.0 148.020782 8893.0 149.029572 27774.0 149.046249 9535.0 150.03685 119884.0 150.051575 7876.0 151.058228 5314.0 151.562012 5364.0 152.070435 31575.0 153.078125 476070.0 154.081436 18191.0 154.566422 19525.0 157.063187 28988.0 157.075729 6265.0 159.073212 37042.0 160.021332 57510.0 160.062241 19495.0 161.028305 8526.0 162.036758 160354.0 162.06604 7386.0 163.03891 4373.0 167.574631 31302.0 169.061996 4338.0 169.076416 9089.0 170.070877 94086.0 171.077469 6364.0 172.086761 48557.0 173.081802 158791.0 173.097672 6107.0 174.037109 36221.0 174.06926 53728.0 174.085403 7556.0 174.571884 5550.0 175.044968 338541.0 175.085526 15282.0 176.039444 632462.0 177.047607 349411.0 178.050919 17917.0 182.070251 9531.0 183.063995 5568.0 183.078873 5478.0 184.070633 7322.0 184.088867 45377.0 185.080215 57559.0 186.03743 4764.0 186.567078 131711.0 187.06929 7988.0 187.097366 41266.0 187.57373 4808.0 188.053238 74039.0 188.081177 35835.0 189.047577 2290160.0 190.051071 113821.0 194.071655 16431.0 196.085892 20443.0 197.069992 5680.0 197.093765 9764.0 198.103333 6674.0 199.097488 18491.0 200.072556 5288.0 201.025604 8488.0 201.047699 409685.0 202.055435 106974.0 203.063263 926693.0 204.067596 52696.0 205.042679 35169.0 206.07106 6795.0 207.078293 17566.0 208.066864 7983.0 208.086563 25594.0 209.09494 14452.0 211.097214 24583.0 212.116379 8417.0 213.079468 6726.0 213.113739 8318.0 215.063538 90088.0 216.060867 4943.0 216.068558 4778.0 217.079102 30922.0 218.078552 4180.0 219.07962 5505.0 220.064087 10020.0 220.08812 301518.0 220.590408 34157.0 222.06485 57293.0 223.097748 6874.0 225.060776 36270.0 225.583481 9077.0 226.090683 5267.0 227.061707 28878.0 228.05896 4533.0 229.055008 5881.0 229.078827 110867.0 229.553162 4559.0 230.074158 28396.0 233.579956 5835.0 234.085602 547215.0 234.586853 73171.0 235.072906 34313.0 235.097229 15014.0 236.056229 37176.0 236.081375 47091.0 236.103058 6397.0 237.087509 23322.0 237.113052 19566.0 239.0923 8371.0 240.087631 116522.0 241.095734 99050.0 241.584763 6580.0 244.089691 58902.0 245.086075 6754.0 246.105469 458754.0 247.092728 179543.0 247.597031 36872.0 248.082581 170361.0 248.585419 16868.0 249.087463 43408.0 250.060013 151257.0 250.095306 87545.0 251.083923 56539.0 251.128006 8938.0 252.076721 8191.0 253.1064 20090.0 255.090408 203650.0 255.593613 131614.0 256.094208 17882.0 259.097351 9431.0 261.111481 9862.0 261.996948 4883.0 262.095032 8031.0 262.602478 20767.0 263.106323 9565413.0 263.607758 1647328.0 263.633331 18140.0 264.072601 7942.0 264.101532 22005.0 265.082977 78673.0 265.107239 105226.0 266.091003 281619.0 267.088257 14144.0 267.116241 8432.0 269.083221 4596.0 271.069672 7201.0 271.100128 140713.0 272.103363 6796.0 273.11377 8176.0 274.084473 9117.0 275.025665 4394.0 275.091797 62853.0 276.09964 32024.0 277.076996 4987.0 277.107605 66496.0 278.089722 28406.0 278.125458 18090.0 279.094208 9043.0 279.123535 169941.0 280.106689 207440.0 281.101074 7971.0 281.127869 22166.0 282.109406 7743.0 283.117065 9902.0 283.619843 6878.0 289.10791 72263.0 290.105957 4599.0 291.088623 13312.0 291.12323 169925.0 292.09256 79062.0 292.121735 9101.0 293.101593 57246.0 293.140106 20633.0 294.113373 25773.0 295.11792 134509.0 296.123169 9759.0 297.132111 6764.0 302.113403 5210.0 303.122864 15353.0 305.100952 8533.0 305.13916 91907.0 306.108917 60141.0 306.144135 5038.0 307.11795 662939.0 308.121887 85581.0 309.133759 140625.0 310.138763 7944.0 317.138428 21694.0 318.137238 6406.0 319.118866 40246.0 320.119629 8096.0 321.133545 469769.0 322.138062 85194.0 323.148926 77510.0 333.141724 65110.0 334.140625 43641.0 335.149048 50936.0 336.150391 8305.0 348.140198 5335.0 349.165497 35584.0 350.159576 85326.0 351.164825 6422.0 354.132538 13736.0 359.161499 55045.0 360.143158 27084.0 361.140167 24043.0 375.154968 50130.0 376.164062 16661.0 390.136139 8213.0 391.128296 8850.0 391.186188 206571.0 392.11734 4562.0 392.188446 21590.0 424.119843 5883.0 525.205505 7876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114921 PEPMASS=525.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl){2-[4-(4-phenyl(1,3-thiazol-2-yl))piperazinyl]quinazolin- 4-yl}amine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccccc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H28N6O2S/c1-36-21-12-13-24(26(18-21)37-2)30-27-22-10-6-7-11-23(22)31-28(33-27)34-14-16-35(17-15-34)29-32-25(19-38-29)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,33) INCHIAUX=RCVVYGVSUSFWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114921 SCANS=12487 59.131199 5390.0 59.51532 5246.0 62.57803 5653.0 65.038857 6775.0 67.04184 10545.0 68.049683 26166.0 69.045021 42270.0 70.065376 26165.0 73.010773 22234.0 79.054428 6129.0 91.054207 330668.0 95.048988 13833.0 96.043892 6768.0 100.021301 41892.0 101.016457 9064.0 102.38385 5434.0 103.053932 9109.0 104.049263 39698.0 104.287827 6578.0 106.064522 10342.0 109.009933 6378.0 109.065086 7251.0 115.053703 10296.0 117.057022 25832.0 118.05201 8696.0 118.064941 52864.0 121.010384 12145.0 122.036346 9806.0 122.059677 49027.0 123.02565 39591.0 124.039307 8455.0 124.075546 33124.0 125.059647 9763.0 127.032173 36741.0 128.061722 24793.0 129.044464 6815.0 129.056839 7491.0 130.064697 28845.0 131.060257 26320.0 132.044724 6523.0 133.028564 27943.0 134.018127 84333.0 135.025986 794290.0 138.055054 20408.0 138.067429 39294.0 139.062454 35242.0 143.048065 29360.0 143.060059 12442.0 143.07254 26250.0 144.055496 7154.0 144.068924 6163.0 144.080658 31031.0 145.075668 26457.0 146.070526 6747.0 147.026047 12539.0 147.055023 41683.0 148.021194 33281.0 148.05162 169229.0 148.065094 6269.0 149.044937 26403.0 150.037003 101765.0 150.05455 12954.0 152.070236 32999.0 154.085831 31342.0 159.079163 11806.0 160.021423 119734.0 160.074051 227792.0 160.087036 50957.0 162.036469 111004.0 162.066055 5889.0 164.070541 27379.0 169.075638 32881.0 170.070694 309901.0 171.078629 266035.0 171.095032 7502.0 172.08638 40072.0 174.037201 12871.0 175.030228 13397.0 175.045898 55297.0 175.072983 54447.0 176.052628 306628.0 177.048874 26265.0 177.065659 9772.0 184.072968 45268.0 185.080261 135399.0 185.097427 11784.0 186.036758 12793.0 187.097748 10509.0 188.052078 34966.0 188.081604 27074.0 189.047791 35843.0 195.091431 12676.0 196.086349 87543.0 197.095703 85873.0 198.102188 24543.0 200.052658 13855.0 201.046997 69327.0 202.06929 9872.0 203.06337 3030432.0 205.042114 62454.0 209.095963 8161.0 210.088806 5951.0 211.097198 35690.0 212.052948 27095.0 212.080521 20011.0 213.04808 10076.0 213.076416 5627.0 214.056015 12150.0 214.09761 9207.0 217.078445 9106.0 220.087585 20339.0 222.065033 12378.0 222.104034 7164.0 223.098511 103192.0 224.081024 6959.0 225.06456 51398.0 227.062744 62755.0 229.078766 909219.0 230.074219 37245.0 235.096146 28047.0 236.057861 13562.0 236.081039 43234.0 237.112747 545320.0 238.098053 11399.0 239.092194 64469.0 240.08873 95959.0 241.097977 46379.0 244.089737 9094.0 247.098099 37306.0 248.081573 15585.0 248.105804 39331.0 249.10788 52697.0 250.060379 48117.0 250.096237 184291.0 251.081512 250199.0 251.127853 13008.0 252.089661 39175.0 253.096237 69875.0 255.111145 52945.0 259.098206 7773.0 261.077454 12081.0 261.112335 29939.0 262.090912 7077.0 263.011505 6455.0 263.06488 9434.0 263.092865 61118.0 263.12912 55848.0 263.994019 6306.0 264.113525 50210.0 265.107849 5743632.0 266.091339 1201738.0 267.085907 21121.0 267.11264 232011.0 273.112793 8976.0 274.095551 9045.0 275.092133 78354.0 276.099762 280796.0 277.107605 397482.0 278.0914 150036.0 278.121948 7035.0 279.123352 146865.0 280.1073 277668.0 281.127899 202113.0 282.110687 48166.0 289.107574 153722.0 289.142242 9735.0 289.839447 9433.0 290.11731 133668.0 291.123169 7713098.0 292.090485 103142.0 292.415283 9475.0 293.102356 2894534.0 294.117035 10661.0 295.11792 713394.0 296.139496 7697.0 297.133575 43263.0 302.114685 24925.0 305.104492 10360.0 305.13736 44835.0 306.110626 94367.0 307.117828 2865339.0 308.125671 3534998.0 309.133209 90068.0 317.102142 11353.0 317.13858 311103.0 318.11264 29132.0 319.117859 1042542.0 320.113892 29289.0 321.132996 136874.0 322.130524 10000.0 323.149139 3154662.0 331.099182 50173.0 333.093964 6921.0 333.133392 401061.0 334.141205 1120125.0 335.139404 32983.0 349.164703 628614.0 350.16037 80769.0 398.10141 9031.0 409.018433 5976.0 422.66452 6753.0 424.122223 83907.0 452.118744 10680.0 456.14505 12904.0 466.134644 10546.0 467.143982 6948.0 482.164337 12609.0 522.105591 21633.0 525.205322 15665391.0 528.329407 22376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114922 PEPMASS=523.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl){2-[4-(4-phenyl(1,3-thiazol-2-yl))piperazinyl]quinazolin- 4-yl}amine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccccc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H28N6O2S/c1-36-21-12-13-24(26(18-21)37-2)30-27-22-10-6-7-11-23(22)31-28(33-27)34-14-16-35(17-15-34)29-32-25(19-38-29)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,33) INCHIAUX=RCVVYGVSUSFWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114922 SCANS=12488 57.975121 4197.0 64.718941 3105.0 66.755028 2672.0 67.029831 6090.0 70.983078 5837.0 71.991028 10810.0 96.638878 2622.0 112.985718 5288.0 117.046089 4899.0 118.674698 3310.0 120.0093 5451.0 122.024727 18952.0 136.235306 4448.0 142.040741 4563.0 166.152039 2899.0 174.042038 2831.0 175.033447 112981.0 201.049652 20813.0 207.064423 3282.0 212.029282 2870.0 215.089127 3372.0 221.083008 44092.0 236.069443 4508.0 247.099335 4621.0 248.084763 3140.0 249.079712 5698.0 263.093872 34211.0 273.078125 11306.0 274.086334 10787.0 275.093719 37720.0 277.108429 18443.0 289.109131 30456.0 290.078857 5369.0 291.088715 38370.0 292.096008 33782.0 305.10556 10805.0 306.112335 5430.0 307.118286 13419.0 309.813385 3030.0 317.103516 15278.0 332.127197 2959.0 368.97818 3072.0 465.149719 99587.0 493.145233 22662.0 508.168976 48355.0 517.930298 2867.0 523.191895 561598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114923 PEPMASS=329.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-7,2',4'-trimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O6/c1-21-10-5-7-13(14(8-10)23-3)18-17(20)16(19)12-6-4-11(22-2)9-15(12)24-18/h4-9,20H,1-3H3 INCHIAUX=CPSQIOPVWINXFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114923 SCANS=12489 55.018188 19648.0 65.038887 64818.0 67.054604 27059.0 68.026009 8617.0 68.997498 20688.0 77.038971 19646.0 78.046677 32988.0 79.018127 25813.0 79.054443 211743.0 81.033691 26952.0 81.070084 90221.0 83.049393 5081.0 91.054222 123528.0 92.025589 71968.0 93.03347 6265.0 94.041183 83598.0 95.049103 328605.0 98.984177 81848.0 104.279099 7257.0 105.033546 41611.0 105.044807 9112.0 106.041397 28475.0 107.01281 41020.0 107.049004 71628.0 108.02047 29387.0 108.056831 67987.0 109.06469 726575.0 110.036034 7295.0 111.04406 18721.0 111.451698 4871.0 119.048851 34193.0 120.020844 5919.0 121.064629 656363.0 122.036034 111021.0 123.044006 48457.0 123.080276 5864.0 124.051643 71999.0 125.059464 107546.0 130.057678 6318.0 133.028046 5803.0 134.035995 91396.0 135.04393 2492925.0 136.015564 5379.0 136.051636 109842.0 137.05957 7161700.0 138.067337 210175.0 139.074677 59105.0 141.054306 18736.0 148.05217 22614.0 149.023315 100772.0 149.059341 165546.0 149.072174 6015.0 150.031189 6450.0 150.067368 10839.0 151.038773 5417522.0 151.075119 439979.0 153.054764 9662.0 153.069153 8758.0 155.069916 8745.0 161.059235 21824.0 162.030502 5657.0 163.038727 2254902.0 164.030487 8199.0 164.046524 372902.0 165.054428 2481516.0 166.974258 5463.0 168.041687 56356.0 168.05632 8333.0 169.050537 5203.0 169.064346 5583.0 170.071579 6438.0 175.074661 8258.0 177.054596 49291.0 178.062073 67443.0 179.069611 25491.0 181.049133 235742.0 181.063477 13098.0 182.07254 28800.0 183.0439 27420.0 183.07991 19933.0 185.059586 7240.0 185.096756 5930.0 187.075226 24355.0 190.025772 32050.0 191.033401 29939.0 195.080048 8939.0 197.05925 30231.0 198.067017 174547.0 199.074203 50883.0 200.08049 5823.0 201.054779 6655.0 201.091827 5916.0 202.09874 11650.0 205.048904 31792.0 208.015442 8883.0 208.036209 149859.0 210.067047 50977.0 211.038773 19283.0 211.075729 42691.0 212.082092 10006.0 213.090897 133581.0 214.061996 19581.0 214.098801 39358.0 215.070511 99942.0 223.038116 27724.0 225.054367 39458.0 225.090073 46310.0 226.061829 297250.0 227.070084 136673.0 229.049942 19479.0 229.085007 33875.0 230.055634 6809.0 230.09314 228769.0 238.06163 57124.0 239.033493 10110.0 239.069763 21400.0 240.076767 27532.0 241.085266 600725.0 242.057526 52972.0 242.096039 15324.0 243.064713 155609.0 243.097122 7631.0 243.101578 7295.0 245.116577 156919.0 253.050491 54262.0 253.085327 21197.0 254.057053 232929.0 255.036469 8899.0 255.065125 157173.0 255.099335 20992.0 257.079895 167348.0 258.087891 31505.0 266.056854 6998.0 267.064514 19989.0 268.071625 44075.0 269.080078 628647.0 270.051483 24775.0 270.08786 67650.0 271.059509 610746.0 272.067017 6872.0 273.111237 653064.0 281.043579 92104.0 281.079956 27936.0 282.051453 499102.0 283.058777 60651.0 283.095154 46426.0 285.074982 2137305.0 286.082611 219223.0 295.060455 7257.0 296.066925 78704.0 297.074951 5686467.0 298.083649 9986.0 299.054504 99956.0 300.098114 294001.0 301.105927 23208.0 311.092072 8840.0 313.069275 57621.0 314.077301 505373.0 329.100922 16071532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114924 PEPMASS=351.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-7,2',4'-trimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O6/c1-21-10-5-7-13(14(8-10)23-3)18-17(20)16(19)12-6-4-11(22-2)9-15(12)24-18/h4-9,20H,1-3H3 INCHIAUX=CPSQIOPVWINXFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114924 SCANS=12490 61.208099 3448.0 66.740158 4328.0 92.373993 4401.0 105.069649 5494.0 109.777748 3506.0 118.11795 3571.0 126.912567 4159.0 135.079849 5410.0 136.20668 4492.0 200.554947 4095.0 208.56398 4908.0 209.572418 14802.0 240.147629 3508.0 336.059479 39895.0 351.08316 11130431.0 369.095276 39289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114925 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(2,4-dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)c(C)c1 INCHI=InChI=1S/C18H15NO3/c1-11-7-8-15(12(2)9-11)19-10-14-17(20)13-5-3-4-6-16(13)22-18(14)21/h3-10,19H,1-2H3/b14-10- INCHIAUX=QPJSCGCYCXVKPC-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114925 SCANS=12491 55.018372 162857.0 65.035088 100583.0 65.038986 2932346.0 65.042686 139175.0 66.748703 79792.0 68.997513 418421.0 75.721092 63880.0 77.038834 109300.0 79.054443 1262532.0 80.025887 109987.0 89.038544 313936.0 91.054527 1291322.0 93.033691 1077913.0 93.070061 579790.0 95.049332 1680877.0 98.036491 181795.0 103.054192 1146400.0 105.069893 2902007.0 106.077988 96064.0 107.049149 3385724.0 107.07296 508565.0 111.044121 474819.0 115.053963 659712.0 117.057266 9797323.0 117.069183 486252.0 118.065109 125588.0 118.663589 85304.0 119.049637 106977.0 120.080803 16422923.0 121.028412 88771632.0 123.080116 125474.0 129.069702 345117.0 130.065155 522381.0 131.072906 1379075.0 132.08075 15782313.0 133.051498 267108.0 133.076279 93869.0 142.064972 162602.0 143.073471 183516.0 144.080765 7920054.0 145.028397 721469.0 146.060425 125114.0 146.096283 1217929.0 147.044189 105594.0 156.080704 3010377.0 158.059219 128550.0 159.067871 5180503.0 160.075439 110067.0 163.038712 3445911.0 172.075562 8022496.0 173.0233 598925.0 173.084 385378.0 174.091309 90644992.0 175.038834 9541766.0 175.064224 106681.0 191.033737 20605490.0 200.070465 8990362.0 203.057053 99826.0 213.153046 86294.0 218.081039 36441032.0 220.112686 84877.0 225.089615 118991.0 231.080475 81920.0 248.107147 186317.0 261.079559 661561.0 263.069824 311326.0 270.202301 88546.0 276.101532 2370238.0 277.085327 1554703.0 278.079803 81969.0 279.089111 172200.0 293.102722 105618.0 294.112091 176388048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114926 PEPMASS=292.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[(2,4-dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)c(C)c1 INCHI=InChI=1S/C18H15NO3/c1-11-7-8-15(12(2)9-11)19-10-14-17(20)13-5-3-4-6-16(13)22-18(14)21/h3-10,19H,1-2H3/b14-10- INCHIAUX=QPJSCGCYCXVKPC-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114926 SCANS=12492 52.62978 2077.0 58.03141 2255.0 69.692146 2392.0 82.411163 2763.0 103.920059 3020.0 115.775803 2353.0 117.025726 3300.0 117.034714 80717.0 129.071075 55307.0 130.066299 63538.0 144.081604 10556.0 145.029419 13074.0 146.060791 12243.0 148.579208 2377.0 161.024628 16759.0 172.076981 206493.0 230.099335 3027.0 246.089127 2763.0 248.108612 12166.0 271.983765 2429.0 274.087891 10989.0 292.098114 305605.0 292.789246 2711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114927 PEPMASS=316.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(2,4-dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)c(C)c1 INCHI=InChI=1S/C18H15NO3/c1-11-7-8-15(12(2)9-11)19-10-14-17(20)13-5-3-4-6-16(13)22-18(14)21/h3-10,19H,1-2H3/b14-10- INCHIAUX=QPJSCGCYCXVKPC-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114927 SCANS=12493 66.750717 2346.0 71.847672 2187.0 88.591476 1975.0 119.79216 2053.0 316.094238 104668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114928 PEPMASS=336.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indol-3-yl 4-(4-methoxyphenyl)piperazinyl ketone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1 INCHI=InChI=1S/C20H21N3O2/c1-25-16-8-6-15(7-9-16)22-10-12-23(13-11-22)20(24)18-14-21-19-5-3-2-4-17(18)19/h2-9,14,21H,10-13H2,1H3 INCHIAUX=CWHFENCDPWUVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114928 SCANS=12494 56.049938 6662.0 58.06567 22021.0 65.038933 49263.0 66.745087 3222.0 69.823921 3047.0 70.065613 21331.0 73.956177 3042.0 85.076309 5164.0 89.038567 33739.0 91.05426 4774.0 92.049751 14083.0 92.381706 3056.0 93.033737 7621.0 104.291283 3245.0 105.057129 4308.0 107.327713 3530.0 108.05661 3599.0 109.24691 3940.0 111.044296 6062.0 111.436447 3276.0 116.039818 4454.0 116.049377 182034.0 117.057091 53332.0 118.064827 39418.0 119.07283 299417.0 120.044563 4953.0 120.080704 7429.0 121.064743 30974.0 122.059837 190533.0 123.067734 22243.0 132.044479 16657.0 133.052002 257621.0 133.088989 6896.0 134.059723 84872.0 135.067947 52516.0 136.075439 67944.0 144.044235 5616097.0 145.04744 19782.0 145.088562 56009.0 147.068085 25556.0 148.064621 5516.0 148.075455 377566.0 149.083374 73423.0 150.091156 1139794.0 151.096298 4737.0 161.083145 57034.0 162.091095 40789.0 162.114151 5647.0 163.09465 23643.0 164.106476 8097.0 176.10675 430092.0 191.117798 88177.0 193.133301 5744711.0 239.915604 3969.0 268.557098 3623.0 336.125427 8446.0 336.169525 155191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114929 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indol-3-yl 4-(4-methoxyphenyl)piperazinyl ketone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1 INCHI=InChI=1S/C20H21N3O2/c1-25-16-8-6-15(7-9-16)22-10-12-23(13-11-22)20(24)18-14-21-19-5-3-2-4-17(18)19/h2-9,14,21H,10-13H2,1H3 INCHIAUX=CWHFENCDPWUVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114929 SCANS=12495 55.54697 2154.0 61.987991 15175.0 65.775101 2510.0 76.639351 2374.0 92.395264 3295.0 100.734543 2536.0 107.037689 43102.0 108.045326 2604.0 116.050682 94226.0 118.029732 4031.0 118.676826 2849.0 120.045517 799190.0 121.053497 3705.0 129.976364 6013.0 131.03772 11708.0 132.045609 11956.0 133.053406 73474.0 134.024826 2413.0 134.061234 14351.0 142.06633 35972.0 147.056396 189385.0 155.061951 2997.0 159.056366 9839.0 161.047684 3113.0 171.056458 24279.0 175.087326 34496.0 176.095535 27114.0 183.056793 27001.0 184.064362 3190.0 185.071671 38254.0 197.072083 115295.0 203.082596 4352.0 211.08757 17065.0 226.098907 2660.0 272.671021 3420.0 319.132385 295609.0 334.156158 998453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114930 PEPMASS=358.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indol-3-yl 4-(4-methoxyphenyl)piperazinyl ketone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1 INCHI=InChI=1S/C20H21N3O2/c1-25-16-8-6-15(7-9-16)22-10-12-23(13-11-22)20(24)18-14-21-19-5-3-2-4-17(18)19/h2-9,14,21H,10-13H2,1H3 INCHIAUX=CWHFENCDPWUVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114930 SCANS=12496 53.374451 2826.0 57.96151 2181.0 58.06506 2696.0 82.397858 2674.0 92.380333 3448.0 94.982002 2402.0 107.14949 2297.0 121.064087 4384.0 224.142395 3210.0 355.150238 2554.0 358.151733 1468216.0 376.162659 19090.0 381.203949 2730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114931 PEPMASS=380.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indol-3-yl 4-(4-methoxyphenyl)piperazinyl ketone CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1 INCHI=InChI=1S/C20H21N3O2/c1-25-16-8-6-15(7-9-16)22-10-12-23(13-11-22)20(24)18-14-21-19-5-3-2-4-17(18)19/h2-9,14,21H,10-13H2,1H3 INCHIAUX=CWHFENCDPWUVOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114931 SCANS=12497 73.967407 2486.0 85.093422 2342.0 116.050011 2603.0 119.48571 2182.0 120.045273 19778.0 124.239433 2166.0 146.96077 5498.0 147.056534 3564.0 147.965057 2475.0 174.955963 3594.0 175.960083 4113.0 197.070877 3334.0 209.225555 4796.0 319.132233 19308.0 334.156586 39737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114932 PEPMASS=230.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-methylquinoline-4-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)nc2ccccc2c1C(=O)O INCHI=InChI=1S/C13H11NO3/c1-7-11(8(2)15)12(13(16)17)9-5-3-4-6-10(9)14-7/h3-6H,1-2H3,(H,16,17) INCHIAUX=HIPCSIUQHLNUFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114932 SCANS=12498 52.94841 2603.0 62.173141 2768.0 78.822067 2416.0 92.387833 2937.0 103.054588 3045.0 104.049362 36726.0 109.539413 2652.0 115.054024 4603.0 118.064949 27955.0 119.072937 56704.0 125.820213 2630.0 128.049744 4660.0 129.069626 4929.0 134.059769 11799.0 142.064957 51125.0 143.072693 97889.0 144.080673 531954.0 146.059875 20738.0 147.067459 32632.0 156.080322 23006.0 158.060074 74186.0 158.096313 116538.0 160.075012 21260.0 167.072876 6875.0 168.080704 79370.0 175.062515 111205.0 178.085373 3229.0 183.017334 3851.0 183.97525 2798.0 184.075562 271822.0 185.084457 3473.0 186.091156 1874145.0 188.070312 110113.0 202.085907 63018.0 211.97084 10212.0 212.070358 285391.0 219.052368 2974.0 230.080872 2891244.0 253.849945 3377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114933 PEPMASS=228.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-methylquinoline-4-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)nc2ccccc2c1C(=O)O INCHI=InChI=1S/C13H11NO3/c1-7-11(8(2)15)12(13(16)17)9-5-3-4-6-10(9)14-7/h3-6H,1-2H3,(H,16,17) INCHIAUX=HIPCSIUQHLNUFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114933 SCANS=12499 59.184799 2043.0 73.969917 2459.0 92.400124 3340.0 142.066391 896858.0 158.060638 2863.0 184.076935 516257.0 228.066055 9764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114934 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4',5,7-Trimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3 INCHIAUX=ZXJJBDHPUHUUHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114934 SCANS=12500 58.960892 4201.0 68.99736 43653.0 69.033783 4703.0 79.054749 5860.0 81.033707 19363.0 83.013023 4354.0 84.960007 8222.0 91.054367 21600.0 95.012894 15817.0 96.544418 3915.0 105.391609 4174.0 108.01223 5931.0 108.020447 121862.0 108.056953 9287.0 109.028633 6549.0 121.029007 7401.0 121.766457 4128.0 123.008179 8540.0 125.023758 5695.0 125.058563 4185.0 132.05687 194464.0 133.027023 5308.0 133.064774 353944.0 135.043945 192555.0 135.055573 4974.0 136.01503 40545.0 136.974258 7330.0 137.023224 124283.0 138.031311 119400.0 149.023331 19432.0 153.068939 5455.0 154.025635 53565.0 154.98558 6458.0 155.019455 4965.0 155.033783 139237.0 159.043961 218868.0 166.025894 108674.0 167.034775 8492.0 169.065231 28723.0 171.079712 5644.0 173.0961 7141.0 177.055908 5658.0 181.049271 90663.0 181.06456 14278.0 182.072113 6562.0 183.079575 4483.0 184.036575 105743.0 184.088272 10292.0 185.095413 6523.0 186.068115 35141.0 192.908752 4002.0 195.079727 5616.0 197.059631 18672.0 197.094589 5914.0 199.058456 8726.0 199.077209 5033.0 201.090561 47654.0 203.068329 8349.0 211.07489 16414.0 212.081345 5301.0 213.090805 35975.0 216.077515 22337.0 224.083023 7715.0 225.054047 21314.0 225.091751 6166.0 226.06105 42752.0 227.069778 262815.0 237.054321 23214.0 240.077881 201649.0 240.105637 4957.0 241.085938 85536.0 242.093033 43692.0 248.967865 5709.0 251.071213 4774.0 253.049622 20119.0 253.085175 50916.0 254.05687 187567.0 255.064804 1200845.0 267.064331 110525.0 268.072632 841153.0 269.080475 5569117.0 270.088165 1774992.0 270.15625 12861.0 281.079071 35063.0 282.05127 23702.0 283.059753 141831.0 284.069977 6905.0 297.075348 2120467.0 298.08313 5615216.0 300.061951 142967.0 311.092255 10032.0 311.68042 5434.0 313.106476 11274838.0 314.546021 6026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114935 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4',5,7-Trimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)15-10-14(19)18-16(22-3)8-13(21-2)9-17(18)23-15/h4-10H,1-3H3 INCHIAUX=ZXJJBDHPUHUUHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114935 SCANS=12501 64.790062 2541.0 76.47422 3175.0 259.453033 3296.0 291.061951 5446.0 319.057587 5230.0 320.065094 47418.0 335.088654 5738538.0 335.213654 168417.0 353.097656 20044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114936 PEPMASS=323.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(adamantanylmethyl)indol-3-yl-N-methylcarboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C21H26N2O/c1-23(20(24)18-12-22-19-5-3-2-4-17(18)19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,22H,6-11,13H2,1H3 INCHIAUX=DBKBMJCKFGJAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114936 SCANS=12502 55.05479 139280.0 57.77821 90001.0 64.135567 77885.0 65.038971 507366.0 65.964531 73531.0 67.054604 9776976.0 69.070236 2112482.0 72.517517 89554.0 79.049248 190613.0 79.054466 5654185.0 81.070099 16283135.0 81.507713 83149.0 83.085762 1721678.0 89.038879 141696.0 91.054329 1478919.0 93.069946 27370184.0 95.085533 1665510.0 105.069771 545835.0 107.085449 18554476.0 116.049294 987768.0 118.065033 1200297.0 121.101044 10093441.0 127.216057 89510.0 135.116348 167008.0 138.662659 79359.0 144.04425 90725704.0 147.116547 351807.0 149.132324 94037016.0 157.075653 954982.0 175.086212 2529959.0 180.174408 35890888.0 206.154495 96333.0 323.211121 166625648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114937 PEPMASS=645.416 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(adamantanylmethyl)indol-3-yl-N-methylcarboxamide CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C21H26N2O/c1-23(20(24)18-12-22-19-5-3-2-4-17(18)19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,22H,6-11,13H2,1H3 INCHIAUX=DBKBMJCKFGJAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114937 SCANS=12503 53.039108 6010.0 60.387661 4163.0 63.651798 3606.0 65.038963 5264.0 67.054642 126909.0 69.070259 22141.0 73.333237 4441.0 73.457649 3597.0 79.054497 63766.0 81.070107 204605.0 81.075539 6696.0 82.412468 4050.0 83.085663 19298.0 91.054466 22230.0 93.069946 349948.0 95.085609 21035.0 102.855881 4007.0 107.085457 236629.0 109.051498 3985.0 111.141296 4146.0 116.049667 7935.0 116.556229 3824.0 118.064819 17718.0 121.101143 140001.0 135.116196 4759.0 136.236908 5980.0 144.044281 1843147.0 149.13237 2128662.0 157.07608 16680.0 175.086533 65144.0 175.965515 4357.0 180.174454 1197827.0 212.617645 4753.0 323.211212 4268270.0 324.719116 4605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114938 PEPMASS=321.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(adamantanylmethyl)indol-3-yl-N-methylcarboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C21H26N2O/c1-23(20(24)18-12-22-19-5-3-2-4-17(18)19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,22H,6-11,13H2,1H3 INCHIAUX=DBKBMJCKFGJAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114938 SCANS=12504 51.647701 2312.0 51.834431 2434.0 53.22015 2188.0 56.80674 2563.0 64.931061 2446.0 66.774651 2828.0 67.335182 2518.0 82.438057 3194.0 88.96254 2004.0 92.42308 3554.0 92.995598 5999.0 104.337082 4182.0 107.673409 2736.0 115.651207 2218.0 116.928001 5742.0 124.128036 2791.0 131.037827 11990.0 142.029663 3300.0 144.045593 26483.0 151.918381 2402.0 171.056534 55426.0 172.063934 3480.0 185.072021 9335.0 204.989105 9908.0 209.603714 12691.0 254.987091 22848.0 303.25528 3571.0 320.979889 29756.0 321.197144 2790753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114939 PEPMASS=367.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(adamantanylmethyl)indol-3-yl-N-methylcarboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C21H26N2O/c1-23(20(24)18-12-22-19-5-3-2-4-17(18)19)13-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16,22H,6-11,13H2,1H3 INCHIAUX=DBKBMJCKFGJAKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114939 SCANS=12505 58.66803 2135.0 60.571331 2869.0 68.995537 2701.0 79.018517 2428.0 91.152687 2148.0 97.733131 2284.0 104.346291 3070.0 112.821213 2714.0 115.699867 2647.0 180.98967 9528.0 193.518402 2485.0 216.988663 3106.0 234.778091 2710.0 238.822479 2470.0 254.986435 2437.0 257.029053 2887.0 316.981659 9482.0 321.196899 96918.0 366.979553 58576.0 367.165466 13051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114940 PEPMASS=164.107 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hydroquinidine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 INCHIAUX=LJOQGZACKSYWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114940 SCANS=12506 53.002869 8144.0 55.054691 1031498.0 56.049911 182907.0 56.057968 30477.0 57.05759 14008.0 57.070358 198530.0 59.984581 6878.0 65.038933 12220.0 67.042007 49241.0 67.054611 131916.0 68.04982 508446.0 68.054039 17408.0 69.058403 88493.0 69.070213 4262208.0 69.976151 8323.0 70.065399 100958.0 70.073593 114882.0 71.085983 11390.0 72.081291 9774.0 74.286957 7088.0 79.05455 17848.0 80.049698 147172.0 81.05748 74248.0 81.070107 78613.0 82.065323 8895752.0 83.068466 204915.0 83.073174 301816.0 83.085503 89131.0 84.080978 357236.0 84.959557 93545.0 85.963303 18716.0 91.054291 56683.0 91.545624 35644.0 92.375076 9215.0 92.541222 60831.0 93.069923 254900.0 95.072762 46582.0 95.085114 8466.0 96.080803 232824.0 97.088661 51473.0 97.101128 13202.0 98.096367 309009.0 98.103508 12432.0 99.542709 12774.0 100.046661 42089.0 101.05468 92556.0 106.046654 32285.0 107.054573 107085.0 107.085411 7467.0 108.080566 139992.0 109.052116 134320.0 110.096352 7777878.0 111.099213 281208.0 112.112244 19055.0 113.054527 68302.0 114.0625 13996.0 115.052132 1044752.0 115.553673 84240.0 116.059921 1061174.0 116.56176 82157.0 117.057442 41798.0 118.064743 13801.0 122.059738 71014.0 124.112007 206472.0 127.070091 8507.0 129.067551 46624.0 130.065247 58943.0 133.052353 18933.0 136.075455 79315.0 138.12764 16484.0 139.135406 50120.0 143.083649 78782.0 145.0522 79299.0 146.059799 273883.0 147.06517 9407.0 148.027466 9019.0 148.039124 261785.0 148.074493 8279.0 149.042908 10577.0 150.090897 17718.0 156.59549 16495.0 158.059921 1211907.0 159.031509 9329.0 159.063614 74515.0 160.075562 3469754.0 161.046982 107124.0 161.079086 229107.0 162.053955 8505.0 162.091507 36984.0 164.106842 16659969.0 164.608398 2282143.0 164.62059 35711.0 169.051666 8883.0 170.06015 10636.0 171.124542 8960.0 172.075638 76904.0 173.082809 50251.0 174.054764 3453148.0 175.058197 231228.0 176.03418 76666.0 184.075882 113163.0 184.619904 65862.0 185.070602 43560.0 186.090881 11993.0 187.062744 10311.0 187.085953 9461.0 188.070496 3019819.0 188.093048 396659.0 189.078033 12261612.0 189.101151 2935537.0 190.082977 1322726.0 190.104782 231254.0 191.05719 72746.0 191.088913 54565.0 199.086029 78152.0 200.071594 63136.0 200.088913 13426.0 201.102417 9475.0 202.085342 52099.0 209.610626 15717.0 213.100677 11523.0 215.080933 36402.0 215.118057 15950.0 216.083359 8188.0 216.102051 144763.0 217.096817 3284458.0 218.100204 266060.0 229.096893 10813.0 231.112396 39127.0 243.112686 41984.0 256.158325 12303.0 271.142578 18558.0 285.158356 80156.0 298.179932 14040.0 327.203674 11874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114941 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hydroquinidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3 INCHIAUX=LJOQGZACKSYWCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114941 SCANS=12507 53.002548 5612.0 53.039169 6882.0 54.10416 5060.0 55.054691 1607961.0 56.0499 167444.0 57.07029 7974.0 58.065552 173962.0 65.038918 23873.0 67.041908 8568.0 67.054573 527689.0 68.049782 136239.0 69.05777 29063.0 69.070213 356686.0 70.06543 162647.0 72.044739 7136.0 72.080917 8172.0 72.554604 6218.0 75.593582 4881.0 79.054382 93033.0 80.049713 150675.0 81.057899 40898.0 81.070061 172289.0 82.065323 660860.0 83.049377 30907.0 83.073952 40499.0 83.085693 595491.0 84.08094 569712.0 86.060226 32332.0 91.054314 61775.0 93.057167 9694.0 93.069862 140761.0 94.065178 143523.0 95.073242 89099.0 95.085457 250000.0 96.080727 114175.0 97.101059 43035.0 98.096367 520950.0 98.983963 45639.0 105.069733 27819.0 106.065323 8545.0 107.072906 8029.0 107.085403 76162.0 108.080673 452905.0 109.088531 87593.0 109.101196 73557.0 110.096359 1120645.0 111.080597 56966.0 111.103943 8843.0 112.112 151107.0 115.054123 8861.0 115.922417 5794.0 117.05706 61796.0 118.065117 6264.0 119.085388 37882.0 120.080307 5883.0 121.088333 34916.0 122.086693 7968.0 122.096336 182824.0 123.104088 55771.0 123.113251 7394.0 124.111992 433211.0 126.127586 351431.0 126.138527 7543.0 130.064484 10713.0 131.073257 41228.0 134.096466 47959.0 136.075577 66508.0 136.112 532432.0 137.119781 77583.0 138.127655 308358.0 140.143295 105208.0 141.057343 6267.0 142.064804 22861.0 143.072571 60700.0 144.080627 33051.0 145.052307 122101.0 145.064392 10496.0 146.059891 27077.0 146.096329 6189.0 147.067764 11990.0 148.074799 8360.0 148.111649 19317.0 150.127502 65789.0 154.064789 130662.0 154.121902 11573.0 155.072784 215921.0 156.080673 56336.0 157.052002 10471.0 158.059998 122074.0 159.067734 58732.0 160.075546 2844211.0 161.083313 10539.0 162.091171 319555.0 166.065155 60989.0 166.122528 10106.0 167.072861 240360.0 168.08165 38302.0 168.138077 581166.0 169.051849 129358.0 169.088409 28864.0 170.059601 96613.0 170.083252 11940.0 171.068008 80190.0 172.075485 2078360.0 173.083405 485708.0 173.096802 8072.0 174.056107 48880.0 174.091125 470955.0 175.061905 10504.0 176.06987 22272.0 176.106766 29052.0 180.080521 67182.0 181.089615 38224.0 182.059891 80961.0 182.082031 22839.0 183.06752 222489.0 183.105362 12697.0 184.075562 1586021.0 185.083389 156490.0 186.053696 59854.0 186.09108 2033452.0 187.099686 70984.0 188.070511 112340.0 188.106461 33345.0 189.077957 207666.0 190.084885 9039.0 192.080917 11463.0 193.089157 19449.0 194.096436 30096.0 195.067688 62742.0 195.103653 36526.0 196.056656 9936.0 196.075729 250302.0 196.096329 13923.0 197.084122 207822.0 198.0914 1227577.0 199.064743 14014.0 199.084854 208696.0 200.072647 59851.0 200.106903 213308.0 201.07724 8752.0 201.101303 20747.0 202.085892 263774.0 204.081451 12027.0 204.100586 10961.0 205.088623 24283.0 206.095901 31774.0 207.104736 9050.0 208.075058 25802.0 208.113037 8360.0 209.08284 34219.0 210.091354 487555.0 211.085251 68587.0 211.100586 53354.0 212.108902 193502.0 213.1017 218428.0 214.085922 112453.0 214.122314 11099.0 215.117188 33187.0 216.101883 12293.0 218.095261 9191.0 220.074265 12291.0 220.113235 9342.0 221.083878 21366.0 221.107224 68964.0 222.091248 66461.0 223.099792 71094.0 223.135193 9132.0 224.107239 250867.0 225.099564 145088.0 226.085876 7940.0 226.123016 318924.0 227.117386 813972.0 228.137848 76362.0 234.090775 26099.0 234.12558 8252.0 235.096466 8369.0 235.135361 10088.0 236.106567 180124.0 237.102692 63755.0 238.123062 266970.0 239.115952 100567.0 240.100204 6833.0 240.139206 84347.0 241.13327 49647.0 242.153748 9702.0 244.132309 24560.0 248.106888 22575.0 249.106079 11118.0 249.138031 19665.0 250.121002 78628.0 251.11644 436530.0 252.127533 177182.0 253.132935 688310.0 254.1539 127950.0 255.148331 28517.0 256.171112 12313.0 262.121552 9616.0 263.128998 24837.0 264.138611 57977.0 265.132782 181278.0 266.153137 450497.0 266.177673 23517.0 267.148712 57186.0 268.169464 107334.0 270.182434 13637.0 277.169159 25731.0 278.152863 27566.0 278.180328 12680.0 279.148834 95187.0 279.180634 9092.0 280.169403 369259.0 281.164368 547928.0 282.18396 56072.0 283.145599 10174.0 292.171295 46599.0 293.16452 31173.0 294.172089 59129.0 298.181335 53787.0 299.2117 94760.0 307.179657 75898.0 309.195374 2546886.0 312.182526 22702.0 325.678162 21202.0 327.206055 22685968.0 328.743622 21209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114942 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3 INCHIAUX=OPHKKQQCOYMLPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114942 SCANS=12508 51.023499 3285.0 53.039181 31875.0 55.018539 2636.0 55.934929 6398.0 56.96521 2884.0 60.537571 2456.0 63.489689 2558.0 65.039078 20866.0 68.997597 6121.0 86.885727 2698.0 91.054314 14980.0 93.033539 35534.0 95.049347 83509.0 99.165916 2193.0 105.044617 2485.0 111.044037 20010.0 115.054428 40300.0 117.069923 147457.0 119.048813 21058.0 121.028473 191811.0 139.039062 26616.0 143.049286 98309.0 152.062271 3293.0 153.070358 3500.0 155.720428 2868.0 165.069794 35114.0 166.077805 78933.0 167.08551 3867.0 177.069 3472.0 178.077881 112609.0 179.085281 4056.0 181.101074 48916.0 183.911743 3345.0 191.085037 16725.0 192.093109 4725.0 193.101974 3668.0 194.073303 27681.0 195.079987 5938.0 201.922806 3254.0 209.096573 11481.0 213.922913 6025.0 222.067413 4878.0 236.083527 2780.0 237.090942 3089347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114943 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3 INCHIAUX=OPHKKQQCOYMLPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114943 SCANS=12509 51.023109 4237.0 51.616051 2532.0 53.039021 62388.0 55.018108 5814.0 55.934769 40272.0 59.132568 2434.0 61.010948 7373.0 65.03894 52665.0 68.997276 13886.0 72.937157 5763.0 79.021263 3372.0 81.033531 5269.0 90.947403 4556.0 91.054199 41213.0 93.027031 3752.0 93.033493 85360.0 95.049088 191613.0 104.262367 3239.0 105.044456 5228.0 106.924828 3001.0 111.043793 36813.0 115.054047 79472.0 116.062233 4493.0 117.069702 313409.0 118.924583 5596.0 119.049118 54312.0 121.028267 410948.0 139.038879 54342.0 141.069687 5622.0 143.049057 202789.0 152.061554 4394.0 153.06929 6102.0 165.069717 71055.0 166.077591 166791.0 167.085693 6702.0 177.069077 3188.0 178.077393 230634.0 179.084915 14274.0 181.101044 114656.0 183.911194 28609.0 185.928772 3420.0 186.93544 3906.0 189.068573 3099.0 190.077484 5339.0 191.085693 42246.0 192.092377 6562.0 193.100632 11705.0 194.072632 54477.0 195.080032 21677.0 195.947678 15824.0 201.922562 20753.0 203.938141 19573.0 208.088058 3610.0 209.095734 19195.0 213.922546 44549.0 219.933228 4702.0 222.066742 16739.0 231.933823 6852.0 236.082718 16785.0 236.150696 6559.0 237.09053 6474503.0 238.035355 9319.0 245.230896 3503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114944 PEPMASS=259.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methylflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3 INCHIAUX=OPHKKQQCOYMLPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114944 SCANS=12510 52.707359 2200.0 70.04055 1952.0 77.631554 2012.0 79.021011 2720.0 104.259193 2266.0 106.306473 2190.0 135.493881 2160.0 136.172287 2060.0 155.974213 2917.0 259.072632 186356.0 259.169006 3702.0 259.281921 3326.0 277.079956 8194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114945 PEPMASS=473.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methylflavone CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 INCHI=InChI=1S/C16H12O2/c1-11-6-8-12(9-7-11)16-10-14(17)13-4-2-3-5-15(13)18-16/h2-10H,1H3 INCHIAUX=OPHKKQQCOYMLPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114945 SCANS=12511 50.463581 2616.0 53.039089 4653.0 64.977997 5756.0 65.03904 4656.0 75.53199 2507.0 79.922729 2384.0 82.393761 2922.0 83.218773 2595.0 91.054443 3291.0 92.371353 3398.0 93.033539 3336.0 94.216133 2870.0 95.049149 13901.0 111.043762 4646.0 115.05439 5808.0 117.069656 24362.0 121.028488 33070.0 143.049118 13638.0 165.070129 4133.0 165.586853 3143.0 166.077621 11303.0 173.532852 2476.0 178.077408 18345.0 181.10144 5739.0 191.085693 3055.0 208.735123 6242.0 208.756546 5008.0 209.803955 2954.0 237.090927 1165615.0 247.171875 2882.0 259.250793 2509.0 326.154907 2585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114946 PEPMASS=185.096 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C21H25ClN4/c1-3-26(4-2)15-7-14-23-21-18-8-5-6-9-19(18)24-20(25-21)16-10-12-17(22)13-11-16/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,24,25) INCHIAUX=SNXTZYJOMPIHKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114946 SCANS=12512 53.002789 3652.0 56.049938 20423.0 57.935268 3788.0 58.06559 1435690.0 58.943161 5765.0 59.068958 23442.0 64.649178 3606.0 67.054817 4078.0 72.081093 298585.0 72.937576 4371.0 73.084251 4539.0 74.096733 233702.0 74.937897 7357.0 84.080948 87710.0 84.946609 3843.0 84.960052 63993.0 86.096603 768761.0 87.100067 9566.0 92.948143 4866.0 97.90979 3844.0 101.107208 42850.0 102.033997 8542.0 102.970093 5071.0 103.042084 4192.0 114.127838 20360.0 114.956139 58229.0 115.963814 31842.0 116.546738 46419.0 116.971741 76066.0 117.050484 20377.0 117.979553 9296.0 118.052597 24408.0 129.044739 6253.0 131.060028 6935.0 132.966583 32897.0 133.974686 5455.0 134.535324 717312.0 135.036926 83135.0 138.011063 25927.0 139.98793 5741.0 143.540634 208660.0 143.553452 7948.0 143.996704 6325.0 144.042023 19366.0 144.055099 5929.0 148.550919 850187.0 148.961365 9505.0 149.052612 102997.0 156.861359 4451.0 157.064209 74661.0 157.566269 7544.0 161.969604 19798.0 163.063889 13556.0 167.610489 5304.0 169.064713 6015.0 170.071976 258125.0 170.088531 8957.0 170.573181 32930.0 171.079849 1117929.0 171.58139 164682.0 174.066742 4100.0 176.118256 40051.0 184.445419 8425.0 184.591309 7089.0 185.095459 9902290.0 185.596893 1491734.0 185.749512 7200.0 192.839905 3754.0 205.075684 229005.0 205.609024 38075.0 206.080154 29255.0 232.087128 7537.0 239.036575 549261.0 240.041718 84011.0 241.05217 1698718.0 242.05542 162111.0 255.057892 30841.0 256.063141 3252184.0 257.06604 326722.0 267.056641 24659.0 268.06308 2678805.0 269.064697 322511.0 270.083496 7774.0 272.033783 54766.0 279.067291 6624.0 280.067596 5163.0 282.078979 93534.0 283.082275 6511.0 286.074005 58635.0 287.078278 4937.0 296.09436 3924021.0 297.097351 469293.0 298.109772 6376.0 301.060455 136051.0 302.064148 16018.0 313.120605 1203865.0 314.123199 147817.0 324.125549 16051.0 341.151917 886847.0 342.154907 114393.0 369.185913 6139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114947 PEPMASS=369.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C21H25ClN4/c1-3-26(4-2)15-7-14-23-21-18-8-5-6-9-19(18)24-20(25-21)16-10-12-17(22)13-11-16/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,24,25) INCHIAUX=SNXTZYJOMPIHKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114947 SCANS=12513 56.0499 47906.0 58.065571 420297.0 63.399479 4790.0 65.452682 4279.0 67.05471 6825.0 69.07019 10789.0 70.065491 7384.0 72.081093 112741.0 73.630676 5512.0 77.040009 5206.0 82.394127 4349.0 82.400383 4884.0 83.073013 5620.0 84.08091 27777.0 86.096603 6458358.0 100.111977 144997.0 112.111977 1429311.0 114.127647 3481561.0 118.052269 59169.0 129.044388 78617.0 129.138565 55475.0 131.06015 18870.0 132.080353 8044.0 138.010101 17629.0 147.05484 23416.0 159.090683 6542.0 174.06601 30587.0 180.513016 5071.0 184.086746 6800.0 205.075241 24940.0 206.084335 7848.0 214.040482 9461.0 233.094742 20964.0 239.036591 3294123.0 241.052109 3262591.0 254.07077 25716.0 255.05484 379999.0 256.061951 37249.0 267.054626 244828.0 268.063049 6275416.0 269.083466 302611.0 269.275146 5635.0 270.078217 6110.0 279.066559 71858.0 280.06311 27683.0 282.077972 9313.0 284.09613 6706.0 294.079193 6955.0 296.094299 8191513.0 369.183258 8768829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114948 PEPMASS=403.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C21H25ClN4/c1-3-26(4-2)15-7-14-23-21-18-8-5-6-9-19(18)24-20(25-21)16-10-12-17(22)13-11-16/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,24,25) INCHIAUX=SNXTZYJOMPIHKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114948 SCANS=12514 50.776791 1859.0 51.065102 2000.0 57.03561 2686.0 66.752907 3006.0 73.962387 2907.0 73.972649 2653.0 82.411491 2282.0 88.363327 2420.0 88.838333 2324.0 116.790329 2617.0 118.669731 2638.0 205.356018 3015.0 227.403259 2567.0 331.707672 2781.0 367.169769 13415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114949 PEPMASS=367.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}propyl)diethylamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCCN=c1nc(-c2ccc(Cl)cc2)[nH]c2ccccc12 INCHI=InChI=1S/C21H25ClN4/c1-3-26(4-2)15-7-14-23-21-18-8-5-6-9-19(18)24-20(25-21)16-10-12-17(22)13-11-16/h5-6,8-13H,3-4,7,14-15H2,1-2H3,(H,23,24,25) INCHIAUX=SNXTZYJOMPIHKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114949 SCANS=12515 52.151482 2653.0 59.354179 2373.0 66.754608 3132.0 73.964737 3776.0 85.283791 2533.0 92.393753 2554.0 104.301537 2659.0 117.021217 2321.0 117.045647 37368.0 142.040405 9155.0 143.946472 2619.0 175.060822 2704.0 212.129227 2784.0 224.23912 2883.0 239.038559 4147.0 241.052719 3674.0 252.033234 102674.0 253.053696 3095.0 254.048935 215486.0 280.064911 18332.0 299.047638 3179.0 323.106598 4516.0 339.138733 5612.0 367.169464 925879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114950 PEPMASS=273.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[4-(diethylamino)phenyl]-2-cyanoprop-2-enoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1 INCHI=InChI=1S/C16H20N2O2/c1-4-18(5-2)15-9-7-13(8-10-15)11-14(12-17)16(19)20-6-3/h7-11H,4-6H2,1-3H3/b14-11+ INCHIAUX=JFMVGZQLOXGKFR-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114950 SCANS=12516 51.86787 53600.0 69.656181 59429.0 85.571373 55901.0 91.055382 68147.0 93.070831 60793.0 103.053673 193650.0 104.271141 77159.0 106.064598 83696.0 114.255081 66832.0 116.049606 147510.0 118.065399 126721.0 118.6362 66538.0 121.088608 76855.0 122.096268 150771.0 128.049606 406105.0 128.484055 60160.0 129.069458 103340.0 130.064789 748558.0 131.060562 97153.0 131.073074 88351.0 132.081253 121718.0 133.076736 137752.0 134.060318 126148.0 134.09668 149670.0 142.05275 148550.0 143.060623 1128711.0 143.073166 267325.0 144.068497 877514.0 144.081329 605426.0 145.07605 1155408.0 146.059921 564836.0 146.096283 781419.0 147.10463 137676.0 148.076263 109589.0 149.107285 2281204.0 149.119812 96789.0 150.0914 338314.0 150.128387 234384.0 154.065247 402106.0 155.060242 940837.0 155.072464 110574.0 156.068497 403313.0 156.080917 466724.0 157.075882 4310229.0 158.05983 470402.0 158.083862 309162.0 158.096527 302489.0 159.054901 71439.0 159.090561 83521.0 159.104538 142528.0 162.090988 118298.0 165.079544 132038.0 169.075684 529871.0 170.083954 393472.0 171.055283 3882538.0 171.091507 9750803.0 172.075119 287714.0 172.099045 2008567.0 172.111649 186466.0 173.106995 1553744.0 174.055054 132709.0 174.091202 1873695.0 174.127609 1402802.0 176.107422 518138.0 177.13858 1715492.0 178.12262 322980.0 182.059387 273034.0 182.096146 233579.0 183.05513 5583701.0 183.092087 351364.0 184.062012 121488.0 184.099152 1770469.0 184.115494 100562.0 185.071472 132928.0 185.106812 1167308.0 186.093872 86817.0 186.115341 528649.0 187.083984 114523.0 187.099777 372400.0 188.057892 1347196.0 189.065369 1201319.0 189.102325 410892.0 197.070877 581669.0 197.107071 238992.0 198.07843 969379.0 198.112045 77483.0 199.08667 20180986.0 199.122025 11186702.0 200.070465 269620.0 200.106949 133947.0 200.1315 310269.0 201.065704 52944628.0 201.1362 1048993.0 202.088409 637817.0 202.122345 3264267.0 209.506119 167108.0 210.091751 122578.0 211.086014 74436.0 212.094727 449279.0 215.081573 1713757.0 216.089111 13293778.0 217.097031 6457355.0 217.13385 216388.0 225.102249 125855.0 227.117645 16360874.0 228.102142 115089.0 229.096924 114331048.0 230.11731 1070154.0 243.112259 1792579.0 244.1203 30434568.0 245.128113 15681574.0 270.124176 241952.0 271.98761 94177.0 273.159271 126595760.0 274.337219 76753.0 276.429321 68506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114951 PEPMASS=295.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[4-(diethylamino)phenyl]-2-cyanoprop-2-enoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1 INCHI=InChI=1S/C16H20N2O2/c1-4-18(5-2)15-9-7-13(8-10-15)11-14(12-17)16(19)20-6-3/h7-11H,4-6H2,1-3H3/b14-11+ INCHIAUX=JFMVGZQLOXGKFR-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114951 SCANS=12517 50.15057 4721.0 54.448818 4161.0 73.944527 5880.0 84.959648 6337.0 101.225616 4394.0 104.271973 6045.0 136.188339 5828.0 161.61644 5247.0 258.570587 4508.0 260.762787 5171.0 295.141235 5127842.0 306.133575 5122.0 313.152008 28560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114952 PEPMASS=280.157 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]-N-(2-{[4-(2-1,2,3,4-tetrahyd roisoquinolylmethyl)phenyl]carbonylamino}ethyl)carboxamide CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C36H38N4O2/c41-35(31-13-9-27(10-14-31)23-39-21-17-29-5-1-3-7-33(29)25-39)37-19-20-38-36(42)32-15-11-28(12-16-32)24-40-22-18-30-6-2-4-8-34(30)26-40/h1-16H,17-26H2,(H,37,41)(H,38,42) INCHIAUX=RVNQGBQBTQGUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114952 SCANS=12518 57.0452 42301.0 58.053051 442618.0 59.060822 22986.0 63.023731 13689.0 65.03904 104658.0 66.046799 414068.0 66.050613 20157.0 67.054626 26020.0 68.026123 19351.0 69.186417 9346.0 73.534073 14747.0 77.038887 15581.0 79.05452 150500.0 85.039917 495746.0 85.045509 22901.0 87.055573 292459.0 89.038963 42704.0 90.046097 117978.0 91.054413 2211712.0 92.057709 63513.0 92.162003 10962.0 93.033096 14125.0 93.06974 47243.0 94.041588 46612.0 95.049088 14689.0 95.054916 78629.0 100.978859 11483.0 102.560257 11883.0 103.054077 145974.0 104.049599 16073.0 104.062057 261097.0 105.033577 684055.0 105.069931 4476063.0 106.065163 5576803.0 107.049339 189041.0 107.06842 166312.0 109.064774 21659.0 115.054199 487948.0 116.049377 64625.0 116.061684 53008.0 117.057358 410442.0 117.069817 1275249.0 118.041298 6820924.0 118.06485 426915.0 119.049339 3362153.0 119.073479 123882.0 119.08548 1569477.0 120.051804 101281.0 120.080681 263497.0 120.089127 45540.0 121.064377 11413.0 122.036247 199956.0 125.564987 165006.0 128.061462 11923.0 129.06987 44621.0 130.065125 1716363.0 131.049301 201904.0 131.073395 124604.0 131.494705 11225.0 132.044601 228814.0 132.08078 12858009.0 132.572739 12259.0 133.070358 2279440.0 133.086716 507427.0 133.57222 160952.0 134.059967 4515094.0 134.096405 667625.0 135.044739 20806.0 135.063766 154309.0 138.062073 19824.0 142.065155 317826.0 144.044327 73501.0 144.08078 93189.0 144.584122 12220.0 145.088577 1084139.0 146.047882 21544.0 146.060013 456310.0 146.096375 262677.0 147.067825 12625972.0 147.569366 978193.0 147.583588 1474347.0 148.075165 492312.0 149.107254 56965.0 152.062057 65938.0 152.575699 54553.0 153.069748 56084.0 153.58345 175525.0 154.591629 95302.0 157.076355 22963.0 158.060165 64694.0 158.083755 567625.0 159.068542 101827.0 159.09166 110324.0 160.075607 1808677.0 160.099838 54466.0 161.083374 345471.0 161.106384 141487.0 161.58107 3124729.0 162.082428 190628.0 162.093307 93701.0 163.085983 162312.0 165.069733 254824.0 166.076691 48960.0 167.084579 86008.0 167.581146 691886.0 168.082047 60872.0 168.587692 15206.0 175.08638 229779.0 176.094437 121903.0 177.102463 126035.0 178.077606 844301.0 179.084885 137418.0 180.092529 80942.0 181.101044 20624.0 182.093872 98412.0 185.10228 116805.0 185.603333 13186.0 187.086197 58682.0 188.09462 12364.0 189.102249 303736.0 190.077362 46633.0 190.097412 17966.0 191.085236 47546.0 191.10202 19088.0 192.091522 13628.0 192.110413 15147.0 193.101303 174199.0 194.107635 21538.0 195.0793 20295.0 195.116699 230359.0 195.568481 11470.0 196.087723 139857.0 199.099319 116506.0 199.614914 1693473.0 200.116333 191355.0 203.08223 172676.0 204.607819 80096.0 205.064911 21502.0 205.101105 69381.0 208.088287 45388.0 209.095688 260418.0 209.1194 74448.0 210.068085 74879.0 210.100082 15343.0 212.080841 16916.0 213.10498 15384.0 213.612274 6079528.0 214.113739 839972.0 214.137177 17122.0 219.08017 63709.0 220.112 152505.0 221.095901 2354551.0 222.099442 188709.0 222.127258 149154.0 223.111404 20078.0 223.135101 48739.0 224.107346 39939.0 226.097794 59927.0 228.125427 1161095.0 228.627304 151200.0 232.112457 18840.0 233.094864 117327.0 234.125198 298759.0 234.626114 55649.0 236.106796 26274.0 237.090424 40824.0 237.150742 48476.0 238.12291 259855.0 242.117599 14223.0 248.105804 50726.0 249.137634 107759.0 250.122314 2962172.0 251.126114 288278.0 252.10202 43892.0 253.110092 23215.0 255.125153 695181.0 256.13028 73711.0 264.137939 157988.0 265.136536 19003.0 265.642731 182587.0 266.143494 17371.0 267.148865 1748336.0 268.131592 1156552.0 269.135742 93256.0 270.113831 17543.0 277.134247 14304.0 279.149231 233828.0 279.652313 112625.0 280.156708 32133932.0 280.658173 6263856.0 280.730438 51326.0 291.147247 20442.0 292.180389 76474.0 293.164246 2707444.0 294.165466 253689.0 295.14325 47570.0 308.138367 67580.0 308.174805 146518.0 310.191071 637318.0 311.138794 23047.0 311.19281 52012.0 336.170929 14353.0 372.993317 10137.0 428.232788 207312.0 429.233002 25822.0 441.226379 52766.0 455.237732 20775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114953 PEPMASS=559.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]-N-(2-{[4-(2-1,2,3,4-tetrahyd roisoquinolylmethyl)phenyl]carbonylamino}ethyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C36H38N4O2/c41-35(31-13-9-27(10-14-31)23-39-21-17-29-5-1-3-7-33(29)25-39)37-19-20-38-36(42)32-15-11-28(12-16-32)24-40-22-18-30-6-2-4-8-34(30)26-40/h1-16H,17-26H2,(H,37,41)(H,38,42) INCHIAUX=RVNQGBQBTQGUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114953 SCANS=12519 53.03915 6644.0 55.018471 4726.0 60.553429 4238.0 65.039108 111243.0 66.046967 59725.0 67.054657 41273.0 73.95771 4608.0 77.039223 7566.0 79.054604 29339.0 81.045212 9130.0 82.40519 5080.0 85.039871 47459.0 89.038872 18313.0 90.04705 6626.0 91.054497 980740.0 92.049889 10058.0 93.070198 17914.0 95.049553 34494.0 103.054359 43659.0 104.062149 19109.0 105.033638 913966.0 105.070007 980126.0 106.065247 194576.0 107.048843 10542.0 109.065018 64692.0 109.084106 4576.0 112.480026 5109.0 115.054398 161208.0 116.049553 35577.0 116.061974 32048.0 117.057678 72299.0 117.069962 595890.0 118.041389 449913.0 118.065262 116652.0 118.077927 17364.0 119.049294 3784278.0 119.085541 46759.0 120.080887 152331.0 122.036407 28211.0 129.058563 4553.0 129.06987 7488.0 130.065262 881240.0 131.04953 46005.0 131.073044 137099.0 132.080902 1770510.0 133.065048 18345.0 134.060059 107111.0 135.044113 30134.0 136.076065 10189.0 142.065186 77995.0 143.073151 85474.0 144.044479 38055.0 144.080856 112892.0 145.08873 2400809.0 146.060486 68234.0 146.096512 119674.0 147.091904 83908.0 148.075851 223999.0 153.069656 6853.0 157.076218 26995.0 158.083878 119623.0 159.091843 83596.0 160.075882 351463.0 160.098633 100369.0 160.112503 7511.0 161.083908 46572.0 161.107117 76500.0 162.091492 111252.0 165.069702 60051.0 166.077866 79867.0 175.062897 9422.0 175.087463 7378.0 176.094421 6493.0 177.079727 6603.0 177.102692 32693.0 178.077606 71546.0 179.085449 44474.0 180.094238 8095.0 181.101929 22279.0 189.067307 7350.0 190.07785 7035.0 191.086319 25681.0 191.740311 4582.0 192.094696 9259.0 193.102203 36769.0 195.117447 5157.0 196.088089 33282.0 203.08374 31017.0 204.081573 19928.0 205.087448 52101.0 207.080978 17430.0 207.102295 7104.0 209.096115 368354.0 217.088882 9021.0 218.096832 52248.0 219.082291 8240.0 219.104248 16132.0 220.112122 336981.0 221.095673 66718.0 222.127808 153607.0 230.097336 5841.0 232.112244 23189.0 234.09201 9205.0 235.075729 18672.0 237.092682 34404.0 238.122437 6673.0 247.124588 5315.0 248.107056 227528.0 248.13591 7790.0 249.139801 28030.0 250.12265 816403.0 251.094269 90758.0 252.10199 128814.0 253.110123 45208.0 255.102417 10245.0 263.154083 10046.0 265.132141 41909.0 266.117218 20607.0 268.13446 32843.0 270.112488 16864.0 277.133453 34448.0 290.164795 9812.0 291.148956 37418.0 292.180756 311588.0 293.164612 89661.0 295.144928 9015.0 308.176178 9646.0 354.149323 23465.0 379.17865 8644.0 383.174042 57435.0 389.5625 4903.0 408.203949 15661.0 419.703033 5280.0 424.200989 5652.0 426.217255 320494.0 428.232025 70996.0 541.293518 5401.0 557.292542 18915.0 559.306946 6842404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114954 PEPMASS=603.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]-N-(2-{[4-(2-1,2,3,4-tetrahyd roisoquinolylmethyl)phenyl]carbonylamino}ethyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C36H38N4O2/c41-35(31-13-9-27(10-14-31)23-39-21-17-29-5-1-3-7-33(29)25-39)37-19-20-38-36(42)32-15-11-28(12-16-32)24-40-22-18-30-6-2-4-8-34(30)26-40/h1-16H,17-26H2,(H,37,41)(H,38,42) INCHIAUX=RVNQGBQBTQGUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114954 SCANS=12520 54.525661 3076.0 63.635509 2386.0 75.25354 2546.0 87.372353 2901.0 104.310867 3499.0 134.781754 2641.0 143.166397 2845.0 155.832642 2677.0 190.281097 2796.0 229.755844 2819.0 265.135437 5950.0 291.150482 3124.0 557.292297 259729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114955 PEPMASS=557.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]-N-(2-{[4-(2-1,2,3,4-tetrahyd roisoquinolylmethyl)phenyl]carbonylamino}ethyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C36H38N4O2/c41-35(31-13-9-27(10-14-31)23-39-21-17-29-5-1-3-7-33(29)25-39)37-19-20-38-36(42)32-15-11-28(12-16-32)24-40-22-18-30-6-2-4-8-34(30)26-40/h1-16H,17-26H2,(H,37,41)(H,38,42) INCHIAUX=RVNQGBQBTQGUTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114955 SCANS=12521 52.945122 2879.0 74.705673 2781.0 81.555603 3350.0 99.492279 2988.0 118.684662 3634.0 124.815277 2806.0 133.053696 5276.0 134.061234 6714.0 146.061279 5286.0 152.490326 3230.0 159.069183 6872.0 191.058533 6269.0 207.018143 3318.0 264.139313 21706.0 265.134308 127290.0 291.149841 38468.0 557.292664 2727204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114956 PEPMASS=368.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[cyclopentyl(2-furylmethyl)amino]methyl}-6-ethoxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN(Cc3ccco3)C3CCCC3)c2c1 INCHI=InChI=1S/C22H25NO4/c1-2-25-18-9-10-21-20(13-18)16(12-22(24)27-21)14-23(17-6-3-4-7-17)15-19-8-5-11-26-19/h5,8-13,17H,2-4,6-7,14-15H2,1H3 INCHIAUX=PVUVDSXASVWMHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114956 SCANS=12522 50.852081 2632.0 51.023289 2530.0 52.799252 2300.0 53.039101 97173.0 68.773613 2369.0 72.209602 2285.0 73.942253 3205.0 81.033798 1556359.0 87.785912 2210.0 135.902008 2779.0 175.075623 9972.0 187.075089 4216.0 283.096436 2473.0 286.144562 16825.0 339.478729 2466.0 368.185181 61902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114957 PEPMASS=390.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[cyclopentyl(2-furylmethyl)amino]methyl}-6-ethoxychromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN(Cc3ccco3)C3CCCC3)c2c1 INCHI=InChI=1S/C22H25NO4/c1-2-25-18-9-10-21-20(13-18)16(12-22(24)27-21)14-23(17-6-3-4-7-17)15-19-8-5-11-26-19/h5,8-13,17H,2-4,6-7,14-15H2,1H3 INCHIAUX=PVUVDSXASVWMHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114957 SCANS=12523 50.541882 2708.0 55.09269 2240.0 56.02829 2130.0 69.088463 2730.0 73.943192 3341.0 77.090446 2203.0 212.833084 3288.0 390.16745 161940.0 408.179138 2886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114958 PEPMASS=293.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1C INCHI=InChI=1S/C18H16N2O2/c1-11-7-8-14(9-12(11)2)20-18(21)15-10-13-5-3-4-6-16(13)22-17(15)19/h3-10,19H,1-2H3,(H,20,21) INCHIAUX=CREUMVZEFGJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114958 SCANS=12524 51.02343 5372.0 53.03904 7865.0 72.947197 2851.0 77.038879 21682.0 79.054443 57565.0 81.033737 3347.0 89.038673 23542.0 91.054123 15582.0 95.049202 12759.0 103.054138 28572.0 105.069862 118025.0 116.049423 232264.0 119.04895 7204.0 128.049393 827133.0 129.044785 25532.0 130.065048 4849.0 131.072861 12903.0 132.080536 5360.0 132.726013 2960.0 136.260162 3727.0 144.044266 95641.0 145.028046 3341.0 146.059982 166472.0 148.075775 4088.0 156.002258 3482.0 156.044373 63594.0 169.075928 13004.0 171.05484 4516.0 172.039124 3351552.0 190.049622 1037218.0 205.089218 4765.0 213.065369 17271.0 220.11171 36571.0 230.0952 4654.0 232.075073 12605.0 232.098297 12866.0 233.083298 30350.0 243.092377 3818.0 247.096771 4384.0 247.123001 13768.0 248.106369 29456.0 252.448196 3452.0 259.085785 66386.0 260.094025 223282.0 273.101593 7023.0 274.109985 22176.0 275.117401 2233853.0 276.100311 34389.0 293.127869 3028860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114959 PEPMASS=291.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1C INCHI=InChI=1S/C18H16N2O2/c1-11-7-8-14(9-12(11)2)20-18(21)15-10-13-5-3-4-6-16(13)22-17(15)19/h3-10,19H,1-2H3,(H,20,21) INCHIAUX=CREUMVZEFGJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114959 SCANS=12525 53.257221 2338.0 65.998177 47418.0 67.700104 2531.0 80.217667 2311.0 87.00811 3164.0 92.436539 2923.0 117.034431 58866.0 118.726936 2969.0 120.081673 190676.0 142.029556 340645.0 144.045227 971435.0 154.992966 3512.0 155.412277 2588.0 164.071793 5072.0 170.02449 461893.0 171.032166 39319.0 188.03476 27647.0 204.989319 14065.0 214.014252 54120.0 247.123199 11599.0 270.981171 5244.0 272.095306 5037.0 273.102905 3937.0 290.985077 21074.0 291.113922 270500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114960 PEPMASS=315.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1C INCHI=InChI=1S/C18H16N2O2/c1-11-7-8-14(9-12(11)2)20-18(21)15-10-13-5-3-4-6-16(13)22-17(15)19/h3-10,19H,1-2H3,(H,20,21) INCHIAUX=CREUMVZEFGJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114960 SCANS=12526 52.614761 2643.0 54.566029 2113.0 57.89576 2524.0 58.961239 2250.0 65.865761 1977.0 68.811447 1842.0 82.432999 2068.0 87.578682 2086.0 125.34346 2257.0 129.478394 2012.0 185.47963 2518.0 315.109863 607604.0 325.042389 2584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114961 PEPMASS=379.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-methoxyphenyl)-4-oxochromen-3-yl thiophene-2-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1OC(=O)c1cccs1 INCHI=InChI=1S/C21H14O5S/c1-24-15-9-4-3-8-14(15)19-20(26-21(23)17-11-6-12-27-17)18(22)13-7-2-5-10-16(13)25-19/h2-12H,1H3 INCHIAUX=JRYSVQVUDVYYSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114961 SCANS=12527 53.00275 5930.0 57.987728 23494.0 58.995541 7441.0 71.161613 3406.0 73.010818 6167.0 82.390213 4314.0 82.995033 44539.0 83.677361 4140.0 98.989922 180109.0 110.686157 21142.0 110.98999 19648866.0 111.295486 19993.0 129.000671 39146.0 295.000305 4348.0 379.063019 629897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114962 PEPMASS=401.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-methoxyphenyl)-4-oxochromen-3-yl thiophene-2-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1OC(=O)c1cccs1 INCHI=InChI=1S/C21H14O5S/c1-24-15-9-4-3-8-14(15)19-20(26-21(23)17-11-6-12-27-17)18(22)13-7-2-5-10-16(13)25-19/h2-12H,1H3 INCHIAUX=JRYSVQVUDVYYSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114962 SCANS=12528 51.2864 2659.0 59.230751 2787.0 66.903526 2767.0 74.718231 3066.0 78.793877 2671.0 80.939079 3229.0 82.394623 3461.0 85.353943 3105.0 104.278664 4909.0 110.989738 20981.0 119.775162 3395.0 127.319557 3196.0 170.183853 3798.0 290.054901 6155.0 329.543671 3402.0 401.045074 7051316.0 419.054504 26062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114963 PEPMASS=379.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-methoxyphenyl)-4-oxochromen-3-yl thiophene-2-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1OC(=O)c1cccs1 INCHI=InChI=1S/C21H14O5S/c1-24-15-9-4-3-8-14(15)19-20(26-21(23)17-11-6-12-27-17)18(22)13-7-2-5-10-16(13)25-19/h2-12H,1H3 INCHIAUX=JRYSVQVUDVYYSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114963 SCANS=12529 53.455929 2699.0 57.987549 4756.0 61.273121 3546.0 68.979599 3441.0 82.572227 3127.0 82.995117 14411.0 86.247681 3126.0 98.989799 53299.0 110.989807 6164427.0 129.000519 12409.0 152.792923 3187.0 158.058334 3257.0 186.053802 3311.0 223.12709 3000.0 379.062408 235468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114964 PEPMASS=401.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-methoxyphenyl)-4-oxochromen-3-yl thiophene-2-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1OC(=O)c1cccs1 INCHI=InChI=1S/C21H14O5S/c1-24-15-9-4-3-8-14(15)19-20(26-21(23)17-11-6-12-27-17)18(22)13-7-2-5-10-16(13)25-19/h2-12H,1H3 INCHIAUX=JRYSVQVUDVYYSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114964 SCANS=12530 74.713951 2373.0 92.364708 2665.0 112.818512 2340.0 119.971413 3212.0 136.191895 3025.0 142.77803 2762.0 195.191452 2783.0 208.972794 9569.0 309.819305 2567.0 365.467499 3415.0 383.288086 2831.0 401.044525 1486293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114965 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7,3'-Trimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3cc(OC)ccc3c(=O)c2OC)c1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-5-11(9-12)17-18(22-3)16(19)14-8-7-13(21-2)10-15(14)23-17/h4-10H,1-3H3 INCHIAUX=YUSMIUGOOGKMJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114965 SCANS=12531 53.039219 161943.0 68.0261 124573.0 72.952538 134596.0 78.046463 246522.0 79.018143 310907.0 79.054321 125672.0 81.604362 134117.0 91.05439 332075.0 92.025887 151510.0 95.049599 157803.0 104.280441 147397.0 105.033562 714061.0 107.012703 779478.0 108.056976 1543111.0 117.918152 112827.0 118.041634 161303.0 119.048927 541654.0 121.064636 266614.0 125.059753 1159998.0 133.028214 152465.0 135.044098 6758277.0 135.080231 190346.0 137.05983 705516.0 145.028671 152694.0 146.036224 556457.0 147.044373 253126.0 148.051773 1377569.0 149.059738 216609.0 151.038895 6895736.0 163.038986 935974.0 168.056656 185684.0 169.064102 200877.0 171.080429 1087894.0 175.169388 152160.0 181.064651 951786.0 182.556717 163917.0 184.050461 211315.0 192.042542 186808.0 195.079529 202875.0 197.059189 624063.0 199.075378 2824160.0 200.883163 144759.0 209.059464 691982.0 210.067047 571438.0 211.075287 4714702.0 212.046036 170937.0 213.09169 316541.0 224.045273 294418.0 224.082642 192314.0 225.054642 3427109.0 225.090881 552169.0 226.062286 1218331.0 227.070023 7640776.0 237.055252 593702.0 239.069992 3724142.0 240.078018 1077996.0 241.085815 1663607.0 242.092712 289385.0 243.096176 160017.0 251.070404 621227.0 252.041168 1155698.0 252.076904 704948.0 253.049255 269724.0 253.085266 232709.0 254.057449 3509102.0 255.064896 32934220.0 256.071991 186189.0 266.056152 192942.0 267.06488 34952612.0 268.038696 300820.0 268.073364 1060494.0 269.080444 33345054.0 270.088196 22936322.0 271.059723 181755.0 279.062775 219461.0 280.073456 150681.0 281.080353 2337118.0 282.051697 9334034.0 283.059875 13659586.0 284.068054 192003.0 295.750061 187941.0 297.075439 260829904.0 298.083099 87437952.0 298.160614 499817.0 300.062286 33008580.0 311.668976 203787.0 313.106476 314752384.0 314.55188 159337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114966 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7,3'-Trimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3cc(OC)ccc3c(=O)c2OC)c1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-5-11(9-12)17-18(22-3)16(19)14-8-7-13(21-2)10-15(14)23-17/h4-10H,1-3H3 INCHIAUX=YUSMIUGOOGKMJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114966 SCANS=12532 79.919487 25368.0 97.159927 25804.0 103.244888 26105.0 127.495483 23225.0 209.522461 39313.0 209.541428 29652.0 320.065002 869601.0 335.088593 27343838.0 353.098785 304929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114967 PEPMASS=288.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(3-fluorophenyl)amino]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1cccc(F)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C16H14FNO3/c17-12-2-1-3-13(9-12)18-7-6-14(19)11-4-5-15-16(8-11)21-10-20-15/h1-5,8-9,18H,6-7,10H2 INCHIAUX=FOAWUBNPRGKJKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114967 SCANS=12533 51.023232 2821.0 52.696751 2271.0 53.039001 10710.0 54.121891 2553.0 57.958679 2422.0 62.91901 2853.0 71.02919 2789.0 75.023178 4502.0 78.072853 2883.0 79.017891 3888.0 95.028999 4566.0 95.049217 3298.0 96.037079 60703.0 96.043358 4630.0 97.044861 119099.0 99.731018 2940.0 104.049316 13770.0 122.039833 3248.0 124.055679 4509274.0 125.470222 3280.0 133.237747 3113.0 136.186325 3948.0 151.582703 3211.0 165.05455 424837.0 208.971985 2789.0 212.567245 3401.0 233.58078 3608.0 288.103577 21491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114968 PEPMASS=246.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylindeno[3,2-b]quinolin-10-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2cc3c(nc2c1)-c1ccccc1C3=O INCHI=InChI=1S/C17H11NO/c1-10-6-7-11-9-14-16(18-15(11)8-10)12-4-2-3-5-13(12)17(14)19/h2-9H,1H3 INCHIAUX=UKHKOHUEPNXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114968 SCANS=12534 55.12759 2753.0 60.119678 2615.0 73.947647 3069.0 125.014359 5154.0 133.148575 2790.0 137.818024 3155.0 140.049164 14433.0 157.967163 3171.0 189.069168 2944.0 191.085602 6271.0 203.072479 55000.0 217.088364 136131.0 218.096024 341741.0 228.08255 6061.0 229.08667 4973.0 231.067673 20646.0 245.080505 39014.0 246.090744 10385529.0 247.089966 8524.0 281.171936 3073.0 308.897644 3672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114969 PEPMASS=245.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylindeno[3,2-b]quinolin-10-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2cc3c(nc2c1)-c1ccccc1C3=O INCHI=InChI=1S/C17H11NO/c1-10-6-7-11-9-14-16(18-15(11)8-10)12-4-2-3-5-13(12)17(14)19/h2-9H,1H3 INCHIAUX=UKHKOHUEPNXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114969 SCANS=12535 51.348289 1899.0 66.72789 2190.0 75.207703 2256.0 79.884781 1978.0 136.201462 2007.0 192.627014 2182.0 196.896103 2093.0 213.081314 2657.0 244.073532 2865.0 245.082474 68256.0 246.090591 60586.0 358.919312 2094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114970 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(3,4-dimethylphenyl)amino]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1C INCHI=InChI=1S/C18H19NO3/c1-12-3-5-15(9-13(12)2)19-8-7-16(20)14-4-6-17-18(10-14)22-11-21-17/h3-6,9-10,19H,7-8,11H2,1-2H3 INCHIAUX=GMZIHYHDVHHOJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114970 SCANS=12536 53.039051 3118.0 63.258739 3222.0 63.305099 2934.0 72.274071 2858.0 73.949821 3420.0 77.038963 3322.0 79.054482 39051.0 91.054222 38922.0 92.049316 3762.0 103.054077 18059.0 105.069817 114999.0 106.065117 6909.0 106.07769 84406.0 107.08551 88452.0 107.908012 2635.0 109.06472 3855.0 115.053467 4191.0 115.888947 3010.0 117.069977 5190.0 118.06501 12127.0 119.072723 61162.0 132.080124 6381.0 133.075546 3719.0 133.692734 5124.0 134.096313 6166055.0 134.500381 4813.0 135.100708 28332.0 149.023178 11117.0 165.053619 17676.0 298.141113 49777.0 298.174622 5410.0 312.313629 3488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114971 PEPMASS=320.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(3,4-dimethylphenyl)amino]propan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1C INCHI=InChI=1S/C18H19NO3/c1-12-3-5-15(9-13(12)2)19-8-7-16(20)14-4-6-17-18(10-14)22-11-21-17/h3-6,9-10,19H,7-8,11H2,1-2H3 INCHIAUX=GMZIHYHDVHHOJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114971 SCANS=12537 51.11216 2260.0 52.57605 2047.0 58.716839 2099.0 59.950249 2234.0 79.092743 2315.0 100.664398 2303.0 109.864029 2539.0 118.653023 2388.0 154.952103 2262.0 156.0784 10692.0 301.163513 2263.0 320.124908 530209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114972 PEPMASS=166.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-methoxyphenyl)propylamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CCCN)c1 INCHI=InChI=1S/C10H15NO/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2,4,6,8H,3,5,7,11H2,1H3 INCHIAUX=CMIXSQAFEPGHMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114972 SCANS=12538 53.03915 4530.0 60.80547 2900.0 65.038963 7092.0 67.054764 4388.0 77.039124 4218.0 78.046547 10810.0 83.929893 40145.0 91.054283 211808.0 93.069923 86007.0 95.04924 5153.0 101.940514 12357.0 106.040993 26256.0 107.048737 5648.0 107.271019 2932.0 108.057251 21752.0 109.06456 56498.0 115.054039 5907.0 117.069641 39335.0 119.051117 2919.0 119.059624 9156.0 119.08548 4122.0 119.950768 17306.0 120.720734 5236.0 121.064667 6064622.0 121.409798 5817.0 123.080521 5315.0 124.051353 11306.0 133.06456 4086.0 134.072479 56358.0 142.96669 164901.0 147.080643 28935.0 149.095947 2485570.0 165.982742 13357.0 166.122437 1071199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114973 PEPMASS=331.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2cccnc2)cc(OCC)c1OCC INCHI=InChI=1S/C18H22N2O4/c1-4-22-15-10-13(11-16(23-5-2)17(15)24-6-3)18(21)20-14-8-7-9-19-12-14/h7-12H,4-6H2,1-3H3,(H,20,21) INCHIAUX=PHHCLTOYQKAXLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114973 SCANS=12539 52.302681 3057.0 61.532841 2802.0 65.678329 2605.0 78.034027 3351.0 79.018021 10766.0 79.054443 12093.0 81.033577 6156.0 81.069649 5966.0 87.007889 12125.0 91.054077 13211.0 94.052544 39284.0 95.06028 165655.0 96.044312 364517.0 97.028389 21912.0 97.064499 24525.0 98.984093 17579.0 105.612106 3221.0 107.04895 36161.0 108.021347 3640.0 109.028313 29848.0 109.064552 7587.0 111.0438 17613.0 119.049103 5049.0 121.039413 785562.0 123.091103 3123.0 125.023018 52144.0 125.05954 60431.0 127.038719 48816.0 129.018082 17367.0 135.043655 24025.0 136.213913 4202.0 137.023117 26720.0 137.059433 18033.0 139.039215 5305.0 143.033768 41368.0 151.03891 3482.0 151.635132 3101.0 153.017868 976465.0 153.05394 23855.0 155.069962 13698.0 157.012421 11773.0 161.022324 5208.0 161.093613 3654.0 163.038528 18705.0 165.017929 37470.0 165.054825 5339.0 171.06456 23064.0 175.038391 21751.0 179.033432 19963.0 181.049088 1072180.0 184.036926 4896.0 191.069962 48216.0 193.049164 40394.0 199.095917 21205.0 201.065018 4648.0 207.065994 5716.0 209.080353 1760334.0 229.060181 14733.0 231.07692 4576.0 237.111374 272513.0 239.082321 5096.0 241.096344 6935.0 243.07608 45833.0 245.054352 71243.0 245.085907 4644.0 246.061523 5858.0 255.076401 16145.0 257.056519 3194.0 257.090729 24943.0 259.070587 200402.0 267.110107 3842.0 269.091095 156967.0 272.077698 3233.0 273.086121 131129.0 275.101746 3458.0 283.106964 35181.0 285.123688 7316.0 287.101746 537652.0 301.117554 24318.0 331.164185 2980678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114974 PEPMASS=329.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2cccnc2)cc(OCC)c1OCC INCHI=InChI=1S/C18H22N2O4/c1-4-22-15-10-13(11-16(23-5-2)17(15)24-6-3)18(21)20-14-8-7-9-19-12-14/h7-12H,4-6H2,1-3H3,(H,20,21) INCHIAUX=PHHCLTOYQKAXLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114974 SCANS=12540 67.018303 16516.0 82.437027 2655.0 86.167526 2771.0 90.933144 15172.0 95.013268 2670.0 104.339813 2927.0 107.050507 3092.0 109.028549 4443.0 116.373901 2770.0 120.009216 18484.0 120.992462 16492.0 121.748573 2513.0 123.008423 8640.0 123.044907 2949.0 136.26741 2629.0 136.278336 2903.0 149.048141 42089.0 151.03978 52329.0 165.056061 3060.0 167.035004 13641.0 169.051636 33119.0 185.034851 3320.0 192.928238 4894.0 197.032974 3270.0 202.037674 21565.0 210.794708 2976.0 213.030426 72327.0 214.039124 6179.0 215.046066 4617.0 226.037048 4129.0 227.045792 14824.0 228.053955 6351.0 241.025055 9600.0 242.033203 217021.0 243.041626 26118.0 243.078506 11256.0 253.061386 32607.0 255.041473 11827.0 255.076675 5172.0 256.048645 16170.0 257.054626 3006.0 257.093842 2949.0 270.063751 31360.0 271.072388 735785.0 272.079102 3667.0 285.088104 85244.0 299.103333 28183.0 300.111511 77090.0 300.14859 5221.0 318.912811 2821.0 329.150635 809044.0 407.912415 2848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114975 PEPMASS=365.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2cccnc2)cc(OCC)c1OCC INCHI=InChI=1S/C18H22N2O4/c1-4-22-15-10-13(11-16(23-5-2)17(15)24-6-3)18(21)20-14-8-7-9-19-12-14/h7-12H,4-6H2,1-3H3,(H,20,21) INCHIAUX=PHHCLTOYQKAXLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114975 SCANS=12541 82.912689 2475.0 87.748909 2227.0 94.058723 2859.0 96.805222 2091.0 136.258987 2715.0 185.465134 2582.0 212.673828 2921.0 242.034103 8930.0 263.875183 2331.0 271.040436 4155.0 271.072144 39993.0 299.106842 2277.0 329.150757 49532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114976 PEPMASS=353.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2cccnc2)cc(OCC)c1OCC INCHI=InChI=1S/C18H22N2O4/c1-4-22-15-10-13(11-16(23-5-2)17(15)24-6-3)18(21)20-14-8-7-9-19-12-14/h7-12H,4-6H2,1-3H3,(H,20,21) INCHIAUX=PHHCLTOYQKAXLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114976 SCANS=12542 52.616829 2081.0 55.163059 2254.0 56.66563 2290.0 66.78801 1942.0 68.554848 2217.0 78.450157 2286.0 112.114853 2445.0 129.454803 2183.0 133.223312 2375.0 209.574051 6858.0 217.846298 2318.0 220.659607 2452.0 224.953522 2349.0 246.650833 2125.0 271.911102 2150.0 279.96817 2524.0 339.885162 2457.0 353.148438 26660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114977 PEPMASS=334.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1cccc(F)c1F)NCC2 INCHI=InChI=1S/C19H21F2NO2/c1-3-23-16-10-12-8-9-22-19(14(12)11-17(16)24-4-2)13-6-5-7-15(20)18(13)21/h5-7,10-11,19,22H,3-4,8-9H2,1-2H3 INCHIAUX=ZYLVZISPGHPFAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114977 SCANS=12543 52.1064 4252.0 55.018341 37260.0 55.512169 4157.0 56.04985 7444.0 57.033939 21171.0 57.057739 7009.0 61.346901 5138.0 63.023281 5707.0 65.038971 8649.0 68.717773 4289.0 68.997467 6425.0 69.033707 9064.0 78.046539 20107.0 79.054314 11391.0 80.049728 7191.0 81.033798 7982.0 81.069862 8890.0 82.41433 5412.0 84.080368 4780.0 91.05423 391592.0 93.069939 11271.0 94.065086 70489.0 95.048973 50708.0 97.028259 8190.0 101.019691 20290.0 103.054031 10070.0 104.049011 34871.0 105.057167 7171.0 105.06958 28034.0 106.041191 31382.0 106.064934 9136.0 107.028938 9691.0 107.048866 72347.0 109.027931 36808.0 109.064781 74445.0 110.036087 9970.0 115.035042 7064.0 115.054062 6857.0 117.069603 6176.0 118.065063 41615.0 119.048943 415549.0 121.052094 26118.0 121.064308 33254.0 122.036484 21830.0 122.059822 607461.0 123.043831 426723.0 123.066902 6732.0 123.080612 5495.0 124.051651 319303.0 125.059471 7703.0 127.035149 2468539.0 130.064789 5194.0 131.049057 26291.0 132.044174 91598.0 132.080612 26508.0 133.052032 173996.0 133.064453 49940.0 134.035782 9300.0 134.059967 98356.0 134.070801 6638.0 135.043976 24033.0 135.06749 43641.0 135.080124 33263.0 136.051453 73315.0 136.075531 393102.0 136.235321 5866.0 137.059479 1356693.0 139.034988 19282.0 139.053879 11316.0 141.015686 5860.0 141.051041 24744.0 142.046066 366113.0 143.049362 6737.0 144.056702 6801.0 146.059799 197693.0 146.072937 7857.0 147.04393 122639.0 147.067337 30001.0 148.074768 7498.0 149.046783 70194.0 149.059631 52915.0 150.054688 2230541.0 150.090836 168755.0 151.035141 246309.0 151.062286 181472.0 151.075134 471251.0 152.061874 22451.0 152.082779 198539.0 153.038391 8382.0 153.052277 32854.0 153.069489 151723.0 154.045273 5032.0 155.06633 17989.0 159.05986 71164.0 160.075562 67613.0 161.05986 36686.0 161.083221 104199.0 162.054291 25123.0 162.067627 41828.0 162.090866 22041.0 163.061615 8543.0 164.043182 10189.0 164.069473 63047.0 164.083298 55136.0 165.050995 26324.0 165.069748 125122.0 165.090714 690265.0 167.04895 32247.0 168.061752 52285.0 169.06427 7489.0 171.060577 27304.0 173.075974 91442.0 174.090927 37381.0 175.075241 27660.0 175.098923 175102.0 177.050552 66347.0 178.085876 2763959.0 179.093491 428484.0 179.107056 175175.0 180.114014 117668.0 181.0457 8665.0 181.064346 158763.0 183.060089 2361321.0 185.075974 30269.0 186.045593 8475.0 187.054871 126601.0 188.042877 26622.0 189.050583 130770.0 189.090836 6482.0 190.059372 6758.0 191.066452 25533.0 191.093796 6267.0 192.10202 17468.0 193.066559 33596.0 193.121872 574341.0 194.052887 49218.0 195.059998 511075.0 196.067734 28856.0 197.075302 99085.0 197.679062 4809.0 199.054993 19079.0 201.050568 140419.0 201.070648 678589.0 202.058517 75189.0 203.066238 1883785.0 205.081726 9806.0 206.115982 5536.0 207.064163 38196.0 207.124939 1313336.0 211.054245 70603.0 211.074677 7790.0 212.063049 25404.0 213.050964 56251.0 213.069778 56630.0 214.034348 7985.0 214.05835 366162.0 215.066238 2195672.0 216.074753 5356.0 217.045578 159309.0 217.081421 63018.0 218.053192 40085.0 219.060944 33802.0 220.132812 34025.0 221.076767 190353.0 223.054123 72538.0 225.050156 10961.0 225.071548 6353.0 227.068893 6291.0 228.057571 17527.0 229.06575 218406.0 230.054382 39014.0 230.07666 6442.0 231.060989 551417.0 232.068375 37908.0 232.091721 10759.0 233.038773 6651.0 233.076797 120109.0 234.04776 6052.0 235.055756 373224.0 236.063477 56875.0 239.049194 18930.0 240.055069 7187.0 240.082458 8742.0 241.065231 30190.0 242.053574 22233.0 243.060883 2895542.0 244.068817 117332.0 245.078888 38137.0 246.047806 132493.0 247.056076 42870.0 248.062363 7517.0 248.087372 11078.0 249.071487 1173125.0 256.073364 5318.0 257.096497 18277.0 258.07132 19431.0 259.056122 65622.0 259.090515 20644.0 260.060608 49559.0 260.091003 37233.0 261.071381 565222.0 262.077728 10999.0 263.0867 217702.0 264.093689 6004.0 269.097321 6532.0 271.090546 10354.0 272.101868 62561.0 273.071259 21037.0 275.085693 11083.0 276.081177 60197.0 277.102722 965005.0 288.0896 19648.0 288.123444 53252.0 289.102325 418171.0 290.097443 30596.0 291.117889 177759.0 303.117859 5352.0 305.133667 519330.0 306.128998 19402.0 315.114105 5343.0 317.133606 1147368.0 334.160309 11272476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114978 PEPMASS=280.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Graveoline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21 INCHI=InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 INCHIAUX=COBBNRKBTCBWQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114978 SCANS=12544 64.077797 4276.0 65.038887 5507.0 66.740173 3382.0 73.951599 4548.0 79.054176 7177.0 82.398117 4514.0 89.038589 40825.0 89.902107 4010.0 91.054176 30907.0 92.049393 8866.0 103.054108 44736.0 104.05011 5506.0 105.033409 86225.0 105.069893 6963.0 106.065002 120882.0 107.049103 10748.0 108.740784 4260.0 116.049477 76385.0 117.033539 33863.0 118.065132 9889.0 119.048912 34735.0 120.044472 32604.0 121.028267 54674.0 122.036087 108496.0 130.029373 5378.0 130.064896 217894.0 131.049011 21110.0 131.072922 21491.0 132.044205 18676.0 133.063614 6796.0 134.05983 237950.0 134.071564 8082.0 135.043579 28048.0 136.198959 3927.0 140.048615 5343.0 144.044174 34513.0 146.05896 31621.0 147.043732 149927.0 147.056595 7075.0 149.022934 105363.0 153.07074 5743.0 154.065811 6945.0 158.059708 89324.0 159.067902 30065.0 160.075577 18976.0 162.054718 214552.0 165.06955 16907.0 167.072754 13684.0 167.085587 26806.0 168.081848 4852.0 176.069382 40126.0 179.071396 10338.0 179.086365 17733.0 180.07991 40301.0 181.065887 5868.0 181.089233 6034.0 182.058899 25999.0 183.067337 378890.0 184.075409 136572.0 191.073227 9437.0 192.079437 10271.0 193.087631 41608.0 194.095932 219214.0 196.075134 136092.0 196.11055 6218.0 197.081955 7984.0 204.080566 314312.0 205.088242 34379.0 206.094772 36212.0 207.067566 206793.0 208.07457 51283.0 208.111862 6521.0 209.083191 257530.0 210.090332 51252.0 211.061569 6317.0 212.070084 17322.0 217.087677 9000.0 219.06601 6069.0 220.074905 140914.0 221.083481 99591.0 222.090881 1239857.0 223.098892 51348.0 224.069092 8007.0 224.106598 274769.0 232.074509 31906.0 233.082458 50356.0 234.055405 5406.0 234.061249 5797.0 234.09053 143264.0 235.062042 220088.0 236.069977 84239.0 236.100296 6788.0 237.077881 272422.0 238.086197 20998.0 240.062897 10820.0 248.070206 101399.0 249.077957 29976.0 250.085617 1748381.0 251.093475 24502.0 252.101227 1559046.0 262.084778 24610.0 263.057037 27764.0 263.08963 7041.0 264.064789 311094.0 265.072693 1771949.0 266.080963 116634.0 278.080353 263462.0 278.877411 21665.0 279.089294 20061.0 280.096191 25840796.0 281.321411 19441.0 296.091522 56301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114979 PEPMASS=302.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Graveoline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21 INCHI=InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 INCHIAUX=COBBNRKBTCBWQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114979 SCANS=12545 50.112621 2148.0 51.135059 2389.0 51.590832 1947.0 70.088867 2110.0 71.491341 2429.0 73.955406 2922.0 148.958221 2207.0 194.078537 2561.0 195.896759 2561.0 224.897812 3772.0 239.616989 2873.0 302.077972 1277267.0 320.087097 23755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114980 PEPMASS=356.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3-methylphenyl)-2-(2,2,3-trimethyl(1,2,3-trihydrobenzo[f]isoquinolin-4-ylid ene))ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C(=O)C=C2c3ccc4ccccc4c3CC(C)(C)N2C)c1 INCHI=InChI=1S/C25H25NO/c1-17-8-7-10-19(14-17)24(27)15-23-21-13-12-18-9-5-6-11-20(18)22(21)16-25(2,3)26(23)4/h5-15H,16H2,1-4H3/b23-15- INCHIAUX=GQWPXPNJPMISIK-HAHDFKILSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114980 SCANS=12546 55.01833 21716.0 55.272091 3687.0 58.06543 31365.0 63.023361 8687.0 65.038918 352542.0 66.127617 3806.0 67.054604 141908.0 76.030678 4540.0 77.038696 5889.0 78.04641 36794.0 81.033798 5292.0 91.054283 3028682.0 95.049004 26795.0 98.084167 6903.0 99.091393 6939.0 104.281143 5661.0 105.069267 40845.0 106.041229 454058.0 107.048889 102448.0 109.064659 540949.0 118.714996 22840.0 119.049011 21196740.0 119.384483 23207.0 124.051628 375574.0 132.080276 17153.0 193.085968 7179.0 194.093903 32576.0 207.10376 38271.0 208.111038 7785.0 222.127472 130297.0 236.142548 28099.0 313.107178 31024.0 326.18927 7187.0 354.466705 8557.0 356.199951 10691004.0 357.940369 8552.0 668.938477 6153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114981 PEPMASS=204.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114981 SCANS=12547 53.002918 1539888.0 58.754871 946249.0 59.948601 821497.0 67.124702 909741.0 69.070503 127046224.0 91.874496 1215317.0 94.040314 1554022.0 104.022034 938512.0 104.262627 1017066.0 109.83551 1049869.0 118.626587 1176628.0 119.035133 10765270.0 121.050659 1190433.0 136.061737 528270528.0 137.045547 11743537.0 148.061569 100500888.0 204.124161 113766992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114982 PEPMASS=204.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114982 SCANS=12548 53.002781 122169.0 55.162609 23204.0 56.965271 20804.0 57.26059 21372.0 57.690121 23206.0 61.229839 21537.0 67.054703 229938.0 69.070236 13881291.0 72.337601 23984.0 76.615883 24646.0 84.959862 1977127.0 94.039963 275297.0 96.080978 29601.0 102.970306 157424.0 104.288383 27952.0 109.051086 43559.0 119.035156 1336334.0 121.050941 159803.0 132.518524 27302.0 134.978439 36187.0 136.061752 59579472.0 137.045731 926609.0 148.061661 12654377.0 162.077164 27293.0 162.973358 297117.0 174.994568 25080.0 180.984283 432094.0 204.124237 17721564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114983 PEPMASS=202.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114983 SCANS=12549 52.78355 110274.0 61.70982 113026.0 67.522598 113396.0 79.017128 179722.0 82.388046 118027.0 92.025368 774885.0 92.363983 132090.0 104.268288 151948.0 106.028473 1140801.0 107.036461 3604078.0 117.020958 494358.0 132.031723 2781341.0 133.039581 36328276.0 134.047394 48296928.0 142.323318 125700.0 146.047302 1400186.0 158.046585 874686.0 160.063339 151075.0 186.078705 266443.0 187.086563 163369.0 202.10997 32325632.0 210.778061 190951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114984 PEPMASS=202.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114984 SCANS=12550 65.014343 4596.0 66.009483 9062.0 66.755096 3957.0 66.967484 4045.0 67.629143 3375.0 68.025208 4166.0 73.969467 4468.0 79.017441 19620.0 92.015488 5918.0 92.025436 171713.0 92.391357 4390.0 92.397652 5427.0 106.028549 186925.0 107.013206 32115.0 107.036423 637308.0 108.471626 4288.0 117.020813 84463.0 119.037018 12955.0 132.031708 526114.0 133.03952 6198050.0 133.937607 5930.0 134.047272 7607259.0 135.959869 5015.0 144.031891 15610.0 145.052139 22670.0 146.047195 285088.0 146.060181 9884.0 158.047318 207217.0 159.054718 16299.0 160.063065 111952.0 172.062195 30318.0 186.078705 84714.0 187.086334 20565.0 200.094315 9815.0 202.109985 4935545.0 209.095444 4495.0 209.1147 11852.0 219.075516 19386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114985 PEPMASS=226.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114985 SCANS=12551 56.96513 3333.0 62.0191 2771.0 66.347504 2585.0 69.503883 1870.0 76.140984 1980.0 108.73484 2180.0 124.84198 2453.0 125.264397 2092.0 158.043686 10738.0 170.04277 5369.0 174.98439 5145.0 184.96936 12755.0 193.945267 4774.0 216.707306 2388.0 226.106003 685017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114986 PEPMASS=238.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114986 SCANS=12552 71.547951 5623.0 77.430252 5650.0 80.478661 5024.0 84.805359 5239.0 107.036453 10849.0 132.03154 21192.0 133.039398 493650.0 134.047241 858178.0 146.047165 12995.0 158.047394 10937.0 164.670059 7430.0 186.079742 10463.0 202.109802 1067858.0 252.130768 5656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114987 PEPMASS=238.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isopentenyladenine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCNc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15) INCHIAUX=HYVABZIGRDEKCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114987 SCANS=12553 72.436363 2054.0 73.962517 2344.0 82.412819 2127.0 92.391533 2339.0 131.642838 2228.0 133.039551 45945.0 134.047134 90961.0 176.823547 2613.0 179.903 11501.0 181.918289 11670.0 202.110062 129796.0 237.873032 14841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114988 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O2/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3 INCHIAUX=JTTIFEIDOQSMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114988 SCANS=12554 55.93491 69784.0 56.965221 5636.0 59.587742 3005.0 65.039047 84572.0 67.018211 57728.0 68.997429 92658.0 77.03923 3531.0 79.054443 110119.0 79.298363 3992.0 80.792847 3447.0 87.248817 3207.0 91.054359 1187139.0 95.049202 8368.0 101.224403 3323.0 103.054176 356590.0 105.033432 118579.0 106.041443 7596.0 107.049103 177947.0 109.064621 100324.0 110.14505 3231.0 115.054153 46603.0 119.060173 7921.0 124.052254 16670.0 129.033417 449790.0 131.048828 14549.0 135.043991 723056.0 141.07016 5400.0 147.04361 5823.0 152.06221 13923.0 153.054916 102983.0 153.069611 16278.0 154.077438 4238.0 158.588181 3462.0 165.069824 98100.0 166.077591 200676.0 167.085373 24398.0 176.062057 5371.0 177.069214 4639.0 178.077469 283330.0 179.085556 29981.0 181.063614 7194.0 181.101288 127332.0 183.911621 41741.0 185.927765 15212.0 186.935684 8262.0 190.078033 14079.0 191.085632 40157.0 192.092514 7830.0 194.0728 63152.0 195.080078 16923.0 201.851257 3558.0 201.923279 39166.0 203.046188 3895.0 203.938278 32215.0 209.095657 7893.0 213.922852 75942.0 219.93335 16074.0 221.059235 3676.0 222.067764 15004.0 231.933029 17354.0 236.083633 20299.0 236.149734 6349.0 237.090683 13467309.0 238.036636 6545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114989 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O2/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3 INCHIAUX=JTTIFEIDOQSMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114989 SCANS=12555 51.757271 2394.0 53.03896 3981.0 55.93483 59559.0 61.010979 6710.0 61.13908 3015.0 65.039001 46796.0 67.018059 25483.0 68.997459 40166.0 79.021744 2616.0 79.054413 46840.0 82.383957 3469.0 84.960091 2656.0 91.054291 503751.0 92.360443 3340.0 103.054176 157366.0 105.033371 62048.0 106.041077 4405.0 107.041397 3666.0 107.049049 87912.0 107.876137 2822.0 109.064613 37502.0 115.053909 18438.0 119.060143 11737.0 124.051743 4212.0 129.033325 198239.0 131.048126 3356.0 135.043915 323711.0 141.069916 4432.0 152.062225 5091.0 153.054443 37053.0 153.068375 9033.0 154.960999 2950.0 165.069687 43694.0 166.077438 86397.0 167.085464 11977.0 178.077545 130721.0 179.085342 13160.0 181.064545 3432.0 181.101425 40038.0 183.91214 35761.0 185.927933 10366.0 186.935471 5671.0 191.085098 17297.0 194.073074 31049.0 195.079071 4837.0 195.947586 5251.0 201.922562 27318.0 203.937637 21605.0 211.390564 4580.0 213.922577 61803.0 219.933502 5928.0 222.067108 6081.0 231.933167 10675.0 236.081772 6441.0 237.090622 5988291.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114990 PEPMASS=259.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Methylflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O2/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3 INCHIAUX=JTTIFEIDOQSMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114990 SCANS=12556 78.981934 2354.0 80.035339 2124.0 82.384209 2333.0 134.485428 2260.0 157.941483 2750.0 204.346939 2079.0 235.952332 3581.0 259.072662 411844.0 277.083557 21282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114991 PEPMASS=259.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Methylflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O2/c1-11-6-5-9-13-14(17)10-15(18-16(11)13)12-7-3-2-4-8-12/h2-10H,1H3 INCHIAUX=JTTIFEIDOQSMRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114991 SCANS=12557 58.2299 2050.0 65.843239 2189.0 72.552567 1979.0 73.865303 2220.0 82.379623 2364.0 84.960007 2000.0 97.96946 2148.0 103.935547 2240.0 104.262192 2393.0 157.934464 2638.0 200.725876 2395.0 209.670731 2091.0 224.902725 2436.0 227.110779 3947.0 259.07254 120459.0 259.166138 2946.0 259.282471 3170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114992 PEPMASS=315.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pergolide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/t13-,16-,18-/m1/s1 INCHIAUX=YEHCICAEULNIGD-MZMPZRCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114992 SCANS=12558 55.05484 11180.0 56.049999 194546.0 58.065639 329876.0 58.995411 10834.0 60.081261 155048.0 61.011162 2541084.0 67.054733 18885.0 68.049889 21080.0 70.065514 264999.0 72.081192 3594369.0 75.026779 53789.0 79.05442 64517.0 80.04985 18963.0 81.069847 17452.0 82.06546 90583.0 84.081047 82925.0 86.096558 52206.0 86.789307 8534.0 87.026337 85178.0 88.402702 9124.0 89.042213 97108.0 91.054207 83651.0 94.065277 57138.0 95.085716 14085.0 96.080917 14706.0 98.096512 865643.0 100.112167 764889.0 101.041771 21852.0 102.050171 14737.0 103.057503 11955.0 108.081253 12099.0 110.096779 12048.0 112.112106 1082494.0 114.037453 16804.0 115.054337 15141.0 117.057404 13528.0 117.105598 8688.0 118.065033 22773.0 118.628937 12032.0 122.095947 16194.0 124.112244 235292.0 126.127831 13248.0 128.061569 69600.0 129.069778 190809.0 130.065216 1334074.0 131.073502 15791.0 132.081726 11501.0 138.129227 10220.0 139.054764 32928.0 141.069946 124959.0 142.065414 20267.0 142.077789 19452.0 143.073029 67349.0 143.085464 299918.0 144.080887 431901.0 145.088806 47596.0 146.099442 9822.0 152.061188 30127.0 153.058365 18661.0 153.069962 392410.0 154.065186 5024835.0 155.072998 1586995.0 155.085159 86425.0 156.080795 681290.0 157.088715 45918.0 157.101471 14737.0 158.099014 126423.0 165.069962 627972.0 166.065231 36155.0 166.07785 471527.0 167.072983 5112826.0 168.080826 2033120.0 169.075516 160112.0 169.088699 444253.0 169.101944 70550.0 170.096542 1679431.0 172.115295 330017.0 178.078568 42725.0 179.085709 1820105.0 180.080765 4524536.0 181.088058 823224.0 181.101715 1001051.0 182.096725 1481734.0 183.091003 217005.0 183.104858 356670.0 184.113235 257243.0 186.130936 59312.0 190.079422 20047.0 191.086548 431667.0 192.080582 1318645.0 193.088669 5105013.0 194.096527 1129923.0 195.104507 680672.0 196.112274 2102967.0 197.10672 54122.0 197.123291 13595.0 198.127914 1179994.0 206.096451 596273.0 207.104492 465138.0 207.123917 11585.0 208.112198 13274618.0 209.107605 116262.0 209.123795 36872.0 210.127945 1638155.0 211.122955 181803.0 212.130585 288211.0 213.139496 88276.0 223.122284 192413.0 224.130478 205601.0 225.13858 525316.0 226.145142 107448.0 227.154388 16570.0 237.137329 18169.0 238.146118 46980.0 239.15448 241791.0 244.114792 202113.0 246.131577 180677.0 251.155396 52700.0 252.163177 11015.0 253.169754 41316.0 256.115936 193379.0 257.110443 63159.0 258.131165 174938.0 265.171387 124104.0 267.185516 711241.0 270.119293 61117.0 271.128204 22302.0 272.134613 183709.0 273.14328 70695.0 300.166595 49782.0 313.174042 117119.0 314.181885 18315.0 315.188843 35647396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114993 PEPMASS=455.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[((9S,10S,14R)-9-acetyl-10,14-dimethylpentacyclo[11.8.0.0<2,10>.0<4,9>.0<14, 19>]henicos-18-en-17-ylidene)azamethyl]ethoxycarboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=NN=C1C=C2CCC3C(CCC4(C)C3CC3CCCCC34C(C)=O)C2(C)CC1 INCHI=InChI=1S/C28H42N2O3/c1-5-33-25(32)30-29-21-11-14-26(3)19(16-21)9-10-22-23(26)12-15-27(4)24(22)17-20-8-6-7-13-28(20,27)18(2)31/h16,20,22-24H,5-15,17H2,1-4H3,(H,30,32)/b29-21+/t20?,22?,23?,24?,26-,27-,28-/m0/s1 INCHIAUX=ZGBFIPQSPKDRKC-RQDVIBFTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114993 SCANS=12559 50.01564 132767.0 50.63599 98973.0 53.039219 117957.0 55.054829 381195.0 56.049999 191485.0 57.070251 114834.0 59.024361 124324.0 59.049541 134037.0 62.024029 798255.0 65.03891 959323.0 67.054649 10514629.0 68.049957 197065.0 69.070267 1313780.0 70.065407 759075.0 77.034737 193512.0 77.039299 119314.0 79.054527 11777165.0 80.049828 1938435.0 81.057716 137720.0 81.070168 5873240.0 82.065399 832906.0 83.049248 448322.0 83.085716 721075.0 85.065071 211020.0 85.076157 166215.0 91.048401 185788.0 91.05439 3577570.0 91.060913 146733.0 93.057404 198277.0 93.069992 6665689.0 94.065247 16357654.0 95.049294 252164.0 95.073509 885554.0 95.085602 4899633.0 96.044342 245275.0 96.08078 1947943.0 97.039841 213167.0 97.076012 208725.0 97.101189 162896.0 98.060059 210465.0 103.054314 117497.0 104.049583 125149.0 105.069977 6920160.0 106.065117 14141001.0 107.073143 790679.0 107.08548 5438430.0 108.04454 1152857.0 108.080727 2932273.0 109.064728 221265.0 109.088509 1365410.0 109.101143 2966993.0 109.109016 103952.0 110.096039 828874.0 110.192436 100635.0 111.055107 604838.0 111.09182 872443.0 112.075706 3909238.0 117.069962 1293405.0 118.064941 520895.0 119.08548 5302788.0 120.080757 4442984.0 121.075783 117964.0 121.088654 1041743.0 121.101067 3792736.0 122.05957 129157.0 122.096321 3227938.0 123.05529 3619372.0 123.081284 191166.0 123.091553 1541925.0 123.104088 1542361.0 123.116562 571539.0 124.075638 2142152.0 125.096008 1634397.0 128.061905 140466.0 129.070175 774667.0 130.077362 115879.0 131.074265 159060.0 131.085419 3627968.0 132.08078 947098.0 133.089859 286447.0 133.101013 6335723.0 134.08493 170362.0 134.096191 2881684.0 135.080429 110011.0 135.093094 136594.0 135.104584 449182.0 135.116669 6632021.0 135.128525 216049.0 136.111923 2259061.0 136.203049 104219.0 137.070953 29027318.0 137.107422 622922.0 138.091293 147750.0 139.122513 163097.0 141.065796 2744617.0 142.07785 448435.0 143.085495 1496401.0 145.089813 232225.0 145.101135 4720839.0 146.096283 1226951.0 147.10585 479360.0 147.11673 13017718.0 148.112106 1355106.0 148.124176 155188.0 149.070908 30841976.0 149.132401 4629169.0 150.12764 154820.0 151.086548 705537.0 151.111435 641252.0 151.122925 384556.0 153.239151 124328.0 155.081436 18314912.0 157.100937 2594564.0 158.096054 512843.0 158.10936 475421.0 159.104218 252679.0 159.116684 5552560.0 160.111862 1368926.0 161.120636 278267.0 161.132462 5266786.0 162.127304 1139363.0 163.086517 3506712.0 163.111099 392845.0 163.14801 551805.0 165.102036 252528.0 165.127197 505323.0 167.081406 21749068.0 169.097687 2553301.0 170.109406 154975.0 171.117035 1914518.0 172.112091 777436.0 173.132507 5859816.0 174.127502 2137131.0 175.111877 160813.0 175.132156 743546.0 175.150162 952189.0 176.143158 2919363.0 177.102493 220715.0 177.127167 528371.0 179.118011 99799.0 181.097198 2408400.0 182.107056 170825.0 183.112839 19105442.0 185.132645 1941929.0 186.127655 612782.0 187.14827 1708802.0 188.142578 1007644.0 189.127106 254377.0 189.163895 454176.0 190.159302 523966.0 191.118744 115540.0 195.112762 27129630.0 196.12442 121394.0 197.13205 1450690.0 198.127228 208103.0 199.148193 2150620.0 200.142349 895628.0 201.165451 1266471.0 202.158752 190244.0 203.116852 182532.0 205.133102 218962.0 207.113647 155637.0 209.128708 2969063.0 211.148056 1041697.0 212.142212 201529.0 213.163559 1160471.0 214.158386 552497.0 215.179153 602786.0 217.133469 584564.0 219.149109 250024.0 221.130661 178277.0 223.147324 681446.0 225.163467 881273.0 226.158859 181074.0 227.17926 800949.0 228.175201 1125567.0 231.149689 212568.0 235.145538 225642.0 237.162659 224095.0 239.17804 261978.0 241.193283 177082.0 242.18988 159796.0 249.161118 222518.0 251.178299 258953.0 253.193207 261525.0 255.211044 261409.0 263.17569 401260.0 265.19455 197489.0 267.210876 249062.0 269.226135 202517.0 271.179962 161981.0 281.223724 173917.0 285.196411 125385.0 293.225555 188392.0 294.222626 149786.0 307.242493 614888.0 308.237457 166368.0 309.256836 411383.0 310.251099 833818.0 322.253326 883333.0 324.26825 2275003.0 339.279449 459082.0 341.294128 213493.0 348.268311 386697.0 352.262939 1968473.0 365.258453 573522.0 366.276703 1191681.0 367.278656 2334277.0 383.309906 1119797.0 385.285828 600768.0 391.271881 165118.0 409.284363 4151143.0 411.299408 510369.0 413.31543 1147988.0 427.294861 2747214.0 452.822479 157028.0 455.326263 253134416.0 457.849091 207864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114994 PEPMASS=477.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[((9S,10S,14R)-9-acetyl-10,14-dimethylpentacyclo[11.8.0.0<2,10>.0<4,9>.0<14, 19>]henicos-18-en-17-ylidene)azamethyl]ethoxycarboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=NN=C1C=C2CCC3C(CCC4(C)C3CC3CCCCC34C(C)=O)C2(C)CC1 INCHI=InChI=1S/C28H42N2O3/c1-5-33-25(32)30-29-21-11-14-26(3)19(16-21)9-10-22-23(26)12-15-27(4)24(22)17-20-8-6-7-13-28(20,27)18(2)31/h16,20,22-24H,5-15,17H2,1-4H3,(H,30,32)/b29-21+/t20?,22?,23?,24?,26-,27-,28-/m0/s1 INCHIAUX=ZGBFIPQSPKDRKC-RQDVIBFTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114994 SCANS=12560 66.502213 4323.0 66.738022 4414.0 73.950974 5499.0 79.971291 4788.0 129.540497 4928.0 154.640167 4805.0 183.946915 4805.0 302.159912 5238.0 358.40033 5105.0 419.265442 6801.0 477.308441 12681669.0 480.016449 6986.0 495.318207 36659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114995 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4'-dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1 INCHI=InChI=1S/C17H14O4/c1-19-12-9-7-11(8-10-12)16-17(20-2)15(18)13-5-3-4-6-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AFIUIJXKXMMNCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114995 SCANS=12561 68.724373 9124.0 68.728012 5504.0 68.855614 11204.0 68.859093 5113.0 73.947762 5348.0 78.04686 5481.0 82.320503 4995.0 91.054672 25519.0 101.93161 5221.0 103.054626 20252.0 105.033562 57877.0 107.049141 10576.0 108.05661 59072.0 109.028427 7570.0 119.0495 26123.0 121.028358 260230.0 121.065033 22643.0 125.059731 7410.0 133.028702 44911.0 135.043976 321165.0 135.055603 11906.0 138.089554 4947.0 141.07019 20267.0 147.043747 48329.0 148.051712 239256.0 152.047745 7035.0 152.062256 9058.0 153.070358 20639.0 165.069595 7177.0 168.042023 6916.0 169.064789 76477.0 177.166489 4833.0 181.064713 435679.0 195.080429 32961.0 196.050797 6705.0 197.059616 934574.0 207.043167 5699.0 208.050812 4978.0 209.059128 53242.0 211.075165 423736.0 212.083755 9963.0 213.453796 6516.0 221.058517 4980.0 223.075256 11206.0 224.046906 11873.0 224.083618 6198.0 225.054428 2329776.0 227.106888 9013.0 237.054291 1030933.0 239.043442 6114.0 239.069916 230499.0 240.077774 2501870.0 251.06987 78315.0 252.011948 6044.0 252.041626 250670.0 253.049271 5300623.0 259.964203 5717.0 266.056 9449.0 267.064911 13363277.0 268.072571 15324157.0 269.207886 7936.0 270.051819 31292.0 273.222229 4911.0 281.083405 8764.0 281.871674 6833.0 282.08493 11316.0 283.096008 19226774.0 284.330322 7207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114996 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4'-dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1 INCHI=InChI=1S/C17H14O4/c1-19-12-9-7-11(8-10-12)16-17(20-2)15(18)13-5-3-4-6-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AFIUIJXKXMMNCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114996 SCANS=12562 50.892811 2401.0 52.716431 2374.0 53.806648 2190.0 54.088219 2579.0 65.273277 2104.0 70.796967 2394.0 71.334717 2412.0 80.83564 2450.0 104.278847 2771.0 118.64492 2560.0 137.264099 2442.0 147.952469 2314.0 165.222366 2384.0 194.85141 2327.0 258.990997 2518.0 290.054382 74132.0 305.078033 1853057.0 323.086823 19523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114997 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-ethoxy-1-(1,2,3,4-tetrahydrobeta-carbolinyl)benzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1 INCHI=InChI=1S/C19H20N2O/c1-2-22-14-9-7-13(8-10-14)18-19-16(11-12-20-18)15-5-3-4-6-17(15)21-19/h3-10,18,20-21H,2,11-12H2,1H3 INCHIAUX=JLECVQFDYUGISI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114997 SCANS=12563 50.638191 4403.0 55.018188 21550.0 62.943371 3706.0 65.542389 4299.0 73.949821 5839.0 79.054321 28837.0 84.959793 10273.0 86.436829 4401.0 91.054283 104357.0 92.049789 6448.0 92.372818 6211.0 93.057343 8333.0 95.048851 7570.0 103.054024 70315.0 104.049339 10168.0 105.069801 410439.0 106.064247 5094.0 107.049011 1529985.0 115.054008 131892.0 115.062691 7698.0 117.057167 60872.0 117.069633 38302.0 118.065086 51993.0 119.048943 117428.0 122.059853 50453.0 130.064926 379845.0 131.049011 492734.0 131.085022 18035.0 132.04335 4602.0 133.06459 119054.0 135.080215 979309.0 140.049164 16021.0 142.064911 240594.0 143.072754 354235.0 144.057785 15858.0 144.080582 524935.0 146.059387 8471.0 146.096817 5058.0 147.08078 5501.0 150.091064 118348.0 152.062256 6001.0 153.069595 43093.0 154.051498 8854.0 154.064926 195185.0 155.072937 8199.0 156.067764 53856.0 157.089005 17464.0 158.096222 3518671.0 159.080078 67754.0 160.075333 54488.0 165.070129 30545.0 166.077713 10543.0 167.072189 90700.0 167.085327 258121.0 168.080429 17623.0 169.064209 18212.0 170.095688 17317.0 171.091248 340077.0 177.069244 61393.0 178.077148 10874.0 179.08577 7810.0 180.080475 150764.0 181.064224 43856.0 181.085114 7835.0 181.101288 23836.0 191.086487 112872.0 192.080338 68424.0 193.088272 205028.0 194.072418 112973.0 194.095901 216722.0 194.115967 8151.0 195.080215 226002.0 202.077209 9117.0 203.086639 10717.0 204.08046 432943.0 205.064484 39751.0 205.088074 127913.0 206.096008 234302.0 206.113968 5052.0 207.064758 16418.0 207.082932 5991.0 207.103363 170476.0 208.089767 8339.0 208.11174 186816.0 209.096695 71034.0 217.088364 301753.0 217.112625 9472.0 218.096054 889450.0 219.079788 208934.0 219.103806 173705.0 220.074814 453679.0 220.109467 63421.0 221.083054 778227.0 222.090927 4369908.0 229.075958 17990.0 230.096008 155152.0 231.078644 27894.0 231.104156 47312.0 233.082962 154472.0 234.090836 538546.0 235.098633 701388.0 236.10643 8316695.0 237.126083 5680.0 246.090729 189399.0 247.098068 106309.0 248.106476 347430.0 249.114868 73839.0 250.122101 7081641.0 252.300964 4589.0 262.120819 38955.0 263.129486 18200.0 264.137695 7436580.0 274.121429 7693.0 276.137573 1735591.0 285.788422 4969.0 292.152374 5870.0 293.164032 1127011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114998 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3'-DIMETHOXYFLAVONE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)17-10-15(18)14-9-13(20-2)6-7-16(14)21-17/h3-10H,1-2H3 INCHIAUX=LLLIKVGWTVPYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114998 SCANS=12564 66.187309 3477.0 68.99762 5606.0 74.332619 2886.0 74.704308 3674.0 74.854767 3002.0 79.054733 4593.0 79.785942 3599.0 83.618233 3238.0 88.122368 3041.0 89.039108 18400.0 92.025742 4238.0 92.291008 3216.0 95.049316 27393.0 108.02066 151778.0 110.036781 4718.0 118.041351 19187.0 121.064911 6858.0 122.035919 6127.0 123.043907 22125.0 124.052048 21408.0 125.06076 3727.0 132.057098 5609.0 133.064743 41893.0 135.044189 20392.0 136.194778 3701.0 138.088928 15525.0 141.069717 7378.0 149.326202 3632.0 150.032654 4227.0 151.039154 243008.0 153.070648 6661.0 157.064957 22300.0 159.043671 33564.0 165.07048 6180.0 168.041855 97090.0 168.05806 5968.0 169.049881 7329.0 169.06488 38463.0 171.080429 96331.0 172.088531 132364.0 180.056961 4966.0 181.064972 29948.0 184.088577 19618.0 195.080353 17605.0 196.088867 16689.0 196.403275 3661.0 197.060455 55548.0 209.059326 17469.0 211.07547 20889.0 212.083603 28850.0 222.06926 6128.0 224.082153 6249.0 225.054611 67595.0 236.946686 12985.0 239.06987 19140.0 239.116638 4952.0 240.07811 6393169.0 241.044525 3437.0 251.069992 35043.0 253.084839 15482.0 255.100525 30986.0 259.963593 5112.0 267.065826 42618.0 268.072906 1247213.0 281.079956 6261.0 281.86322 4138.0 283.096466 7569843.0 284.333466 5034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010114999 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3'-DIMETHOXYFLAVONE CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)17-10-15(18)14-9-13(20-2)6-7-16(14)21-17/h3-10H,1-2H3 INCHIAUX=LLLIKVGWTVPYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010114999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010114999 SCANS=12565 56.96529 2482.0 66.735474 2799.0 84.95948 2715.0 92.368874 3372.0 98.288383 2422.0 132.606262 2146.0 140.13942 2285.0 204.805405 2542.0 212.198288 2373.0 267.986633 2323.0 305.0784 308919.0 305.161591 19582.0 305.208588 8416.0 323.087708 13306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115000 PEPMASS=358.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(6,7-diethoxy(1,2,3,4-tetrahydroisoquinolyl))-2,4-dimethoxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1OC)NCC2 INCHI=InChI=1S/C21H27NO4/c1-5-25-19-11-14-9-10-22-21(17(14)13-20(19)26-6-2)16-8-7-15(23-3)12-18(16)24-4/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3 INCHIAUX=IWFAKKQEWNYNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115000 SCANS=12566 51.02346 4509.0 53.039089 38221.0 55.018311 4659.0 65.039017 62501.0 67.054604 32714.0 73.972023 3304.0 77.038757 5045.0 78.046654 34757.0 79.054527 17240.0 81.033707 8041.0 81.07045 4536.0 82.041481 5203.0 89.038773 4194.0 91.054314 887352.0 93.033386 7082.0 93.069893 72816.0 95.049133 37815.0 95.085739 16153.0 103.054024 8369.0 105.033737 3508.0 105.044762 5144.0 105.070129 7998.0 106.041077 58091.0 106.06456 3837.0 107.049278 13756.0 108.05687 127337.0 109.064453 24095.0 111.044022 6298.0 118.064857 79432.0 118.681107 4431.0 119.049072 140742.0 119.085732 3773.0 120.081848 3008.0 121.06469 2655200.0 121.327782 3580.0 122.059921 28782.0 123.043907 109076.0 123.080261 748395.0 124.051987 5780.0 125.059647 6662.0 130.041336 15000.0 130.064636 4457.0 131.049026 20167.0 132.080856 4305.0 133.065018 3876.0 134.060013 22311.0 135.067413 5159.0 136.040054 5029.0 136.051804 122673.0 136.075485 38078.0 137.047089 5535.0 137.059555 303211.0 139.075195 682010.0 145.06485 23711.0 146.059845 359844.0 147.043808 90588.0 147.067139 66531.0 147.079865 11037.0 148.075851 4201.0 149.059296 14345.0 149.070908 97239.0 150.05481 124711.0 150.066925 9015.0 150.09082 5662.0 151.075195 3326044.0 160.075714 5753.0 161.059387 6298.0 161.083069 43888.0 162.054718 59279.0 162.068649 4790.0 162.090652 6145.0 163.06279 16992.0 164.069916 38684.0 165.090805 124843.0 165.106033 6095.0 165.336578 3229.0 166.086166 76348.0 174.067535 24682.0 174.091431 51385.0 175.074905 62685.0 175.098907 440330.0 176.069778 7018.0 177.07811 4930.0 178.086029 202077.0 179.0923 16769.0 179.108337 24252.0 190.086197 21638.0 191.093277 55886.0 192.101898 34333.0 193.121796 28571.0 203.106323 65783.0 207.080917 5193.0 207.124863 100623.0 208.089157 3745.0 210.066315 4301.0 211.076492 4017.0 217.906433 3411.0 220.132751 320132.0 223.074707 5676.0 224.083344 15928.0 225.090454 7808.0 226.063416 4204.0 227.105896 7087.0 236.08374 3775.0 239.106308 13014.0 240.077698 4142.0 241.085785 18826.0 251.071594 3345.0 252.077637 7149.0 253.085846 54413.0 255.065155 4351.0 255.100494 8047.0 267.100464 25626.0 268.10965 5109.0 269.080566 22823.0 269.112549 4829.0 281.117371 23608.0 283.096924 6180.0 296.140106 13375.0 297.112061 5961.0 297.148529 6609.0 312.134003 5899.0 313.143707 7089.0 329.171448 5920.0 341.138855 4744.0 341.17392 245635.0 358.200439 2842245.0 371.209717 4056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115001 PEPMASS=715.395 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(6,7-diethoxy(1,2,3,4-tetrahydroisoquinolyl))-2,4-dimethoxybenzene CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1OC)NCC2 INCHI=InChI=1S/C21H27NO4/c1-5-25-19-11-14-9-10-22-21(17(14)13-20(19)26-6-2)16-8-7-15(23-3)12-18(16)24-4/h7-8,11-13,21-22H,5-6,9-10H2,1-4H3 INCHIAUX=IWFAKKQEWNYNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115001 SCANS=12567 53.03904 6997.0 57.574871 3245.0 58.760399 3027.0 73.17524 3227.0 85.950684 3051.0 91.054314 82524.0 93.069946 5040.0 104.307426 4080.0 108.056999 5146.0 109.064682 3283.0 118.682449 4042.0 119.04879 13519.0 121.064682 243044.0 123.080292 91201.0 136.051468 17073.0 136.244019 3714.0 137.059631 27591.0 139.075211 77532.0 141.486511 3336.0 146.059799 30296.0 147.043427 6002.0 147.068008 4026.0 149.070602 12804.0 150.055023 5556.0 151.07515 390305.0 165.091095 24259.0 166.086426 6226.0 174.067429 4960.0 175.075226 4336.0 175.080765 3923.0 175.098618 56189.0 178.069504 3190.0 178.085739 21941.0 197.954376 3248.0 207.124649 12849.0 209.497208 6339.0 209.516464 4007.0 220.132553 20383.0 341.172089 11898.0 358.20047 590863.0 547.669189 3410.0 733.456604 3475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115002 PEPMASS=267.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:90416 CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc2cc3ccc(N(C)C)cc3[o+]c2c1 INCHI=InChI=1S/C17H19N2O/c1-18(2)14-7-5-12-9-13-6-8-15(19(3)4)11-17(13)20-16(12)10-14/h5-11H,1-4H3/q+1 INCHIAUX=MTENKDNBVMPHAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115002 SCANS=12568 64.734787 14436.0 64.738281 10651.0 92.376282 7054.0 105.499992 4859.0 111.124496 5726.0 120.140266 6521.0 174.899933 10465.0 192.91214 13794.0 207.069244 13777.0 210.089188 6892.0 210.923798 8284.0 211.098267 13764.0 220.905624 22266.0 222.090561 105475.0 223.099228 79609.0 224.106918 715717.0 226.083496 7918.0 235.086273 67116.0 236.095169 28288.0 237.100494 175856.0 239.092346 48353.0 251.117737 15534103.0 252.125473 2970227.0 255.08873 1744287.0 259.116394 21109.0 265.133911 11941.0 266.025574 11152.0 266.140625 35872.0 267.148926 42581220.0 284.115112 72689.0 286.339966 8435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115003 PEPMASS=387.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-6-(2-naphthyloxy)pyrimidin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc3ccccc3c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C23H18N2O2S/c1-16-13-22(27-20-12-11-17-7-5-6-10-19(17)14-20)25-23(24-16)28-15-21(26)18-8-3-2-4-9-18/h2-14H,15H2,1H3 INCHIAUX=KDDXEPFKCPQIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115003 SCANS=12569 50.015839 3525.0 51.02343 12110.0 53.036171 3755.0 53.039101 116286.0 55.018299 4552.0 60.84774 2575.0 63.216961 2768.0 65.039001 10606.0 65.163063 2601.0 67.018051 11561.0 77.03894 5434.0 81.033653 16103.0 84.04454 34890.0 84.812172 2950.0 91.05439 294780.0 95.049187 46216.0 103.054077 27909.0 104.283447 2886.0 105.033524 996027.0 105.069801 13748.0 105.535027 2671.0 109.039619 3646.0 110.023537 3596.0 115.758163 2731.0 119.049133 29623.0 129.070145 38567.0 135.026016 16929.0 141.069946 3389.0 144.057297 10578.0 145.065277 20257.0 151.020447 4338.0 154.064941 16684.0 155.060211 16204.0 157.064468 14305.0 159.02713 3179.0 165.293304 2920.0 166.064575 3062.0 167.059494 4377.0 169.076309 5097.0 174.037216 14139.0 185.029266 46267.0 188.052689 3327.0 192.880035 2872.0 194.060547 4154.0 195.054749 24823.0 198.036591 3008.0 207.093002 3031.0 221.107819 3284.0 225.048447 4257.0 230.096619 5723.0 235.086426 45267.0 239.062424 3925.0 243.058716 3869.0 248.093826 23558.0 249.10199 80421.0 267.058746 30318.0 281.0737 3721.0 286.067932 10808.0 303.093872 10422.0 369.102814 12863.0 375.327362 2951.0 387.115753 906624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115004 PEPMASS=409.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-6-(2-naphthyloxy)pyrimidin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc3ccccc3c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C23H18N2O2S/c1-16-13-22(27-20-12-11-17-7-5-6-10-19(17)14-20)25-23(24-16)28-15-21(26)18-8-3-2-4-9-18/h2-14H,15H2,1H3 INCHIAUX=KDDXEPFKCPQIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115004 SCANS=12570 57.66917 2538.0 96.442177 3016.0 107.165642 2772.0 343.142365 2819.0 409.0979 1120439.0 426.643005 3335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115005 PEPMASS=385.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-6-(2-naphthyloxy)pyrimidin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc3ccccc3c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C23H18N2O2S/c1-16-13-22(27-20-12-11-17-7-5-6-10-19(17)14-20)25-23(24-16)28-15-21(26)18-8-3-2-4-9-18/h2-14H,15H2,1H3 INCHIAUX=KDDXEPFKCPQIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115005 SCANS=12571 57.975201 11039.0 66.744629 2317.0 77.24884 3009.0 80.404037 2137.0 86.627274 2289.0 86.963493 2312.0 92.379768 2734.0 103.713669 2535.0 104.288002 3345.0 111.933487 2290.0 112.98539 245125.0 130.993286 2516.0 137.005966 9724.0 168.045731 15282.0 180.972549 27641.0 192.045288 4147.0 192.103958 2481.0 218.987823 3939.0 233.07251 10123.0 247.087341 39321.0 248.959625 38303.0 251.031036 2531.0 251.081985 3053.0 265.043884 14941.0 266.051697 4013.0 278.986511 4489.0 279.060089 11718.0 280.067413 102966.0 296.085419 3041.0 308.109314 2695.0 314.971924 3684.0 351.113953 5509.0 364.982208 3342.0 384.979858 24374.0 385.10144 263054.0 477.194946 2518.0 546.707886 2641.0 780.314026 2740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115006 PEPMASS=428.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MORICIZINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 INCHI=InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) INCHIAUX=FUBVWMNBEHXPSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115006 SCANS=12572 56.04998 89169.0 56.052929 5513.0 70.065514 163107.0 71.368973 2805.0 72.081062 66139.0 73.94632 3954.0 77.659927 3110.0 82.065559 3930.0 92.367622 2968.0 96.379128 3014.0 100.075722 3056089.0 102.496002 2802.0 136.20285 2983.0 142.086227 134939.0 212.546143 3189.0 221.695145 2915.0 402.869354 3412.0 428.163269 395562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115007 PEPMASS=450.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MORICIZINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 INCHI=InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) INCHIAUX=FUBVWMNBEHXPSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115007 SCANS=12573 56.049911 19866.0 70.065567 42470.0 72.080917 18111.0 82.773354 3148.0 92.374413 5126.0 100.075737 479537.0 110.057693 4205.0 199.346024 3805.0 233.948166 3023.0 254.54184 3478.0 266.508301 3491.0 351.076294 82917.0 363.076721 353676.0 377.115692 3797.0 450.145264 6139836.0 452.281921 4255.0 452.637238 3443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115008 PEPMASS=426.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MORICIZINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 INCHI=InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) INCHIAUX=FUBVWMNBEHXPSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115008 SCANS=12574 52.021969 2719.0 72.422897 2385.0 92.376457 2558.0 104.288727 3093.0 112.117889 2461.0 139.13678 2687.0 148.386658 3315.0 180.069611 4208.0 196.023254 18709.0 206.048645 17279.0 207.056671 155374.0 207.07843 6300.0 209.245239 3745.0 211.033173 19057.0 213.049271 22537.0 219.05629 4148.0 220.064621 3462.0 226.172913 3419.0 232.065506 2781.0 236.04274 4518.0 238.02092 118498.0 239.028778 934679.0 248.058899 20733.0 249.067505 53603.0 251.029388 3542.0 252.03714 12808.0 261.065979 24587.0 265.044983 11513.0 280.03183 55332.0 281.039246 216696.0 291.023224 3106.0 293.039703 69912.0 354.130402 13797.0 380.107971 217579.0 426.149597 108990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115009 PEPMASS=462.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MORICIZINE CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(O)=Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 INCHI=InChI=1S/C22H25N3O4S/c1-2-29-22(27)23-16-7-8-20-18(15-16)25(17-5-3-4-6-19(17)30-20)21(26)9-10-24-11-13-28-14-12-24/h3-8,15H,2,9-14H2,1H3,(H,23,27) INCHIAUX=FUBVWMNBEHXPSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115009 SCANS=12575 75.374336 2512.0 79.87648 2485.0 83.469437 2452.0 92.385147 3691.0 101.318916 2228.0 118.661819 2810.0 207.055679 3182.0 239.028183 17220.0 281.039276 4227.0 330.174438 2586.0 426.149628 10323.0 439.023285 3229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115010 PEPMASS=699.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="26,28-dimethoxy-5,11,17,23-tetrakis(tert-butyl)pentacyclo[19.3.1.1<3,7>.1<9,13 >.1<15,19>]octacosa-1(25),3,5,7(26),9,11,13(27),15(28),16,18,21,23-dodecaene-2 5,27-diol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1O)C2 INCHI=InChI=1S/C46H60O4/c1-43(2,3)35-19-27-15-31-23-37(45(7,8)9)25-33(41(31)49-13)17-29-21-36(44(4,5)6)22-30(40(29)48)18-34-26-38(46(10,11)12)24-32(42(34)50-14)16-28(20-35)39(27)47/h19-26,47-48H,15-18H2,1-14H3 INCHIAUX=SDNQRJYYUPMBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115010 SCANS=12576 57.041988 81055.0 70.570534 74755.0 73.529022 83258.0 86.882042 79402.0 205.915863 88615.0 303.130646 106647.0 331.164948 466909.0 345.179871 180986.0 346.18811 119980.0 359.193451 124198.0 381.368469 100466.0 463.257996 200575.0 477.241394 320058.0 479.251801 1219746.0 491.258362 384532.0 492.258667 143924.0 505.270508 1140373.0 507.283936 1184982.0 509.300751 341273.0 527.218323 132288.0 535.320618 641980.0 551.291138 87169.0 555.324768 371168.0 556.253967 144307.0 557.266479 487243.0 565.267517 108931.0 567.24646 2382710.0 569.304932 477142.0 579.283936 1354305.0 581.303467 490194.0 582.272583 1414164.0 583.280762 5999381.0 587.351562 112511.0 594.306458 179295.0 595.315369 1017045.0 596.360291 370368.0 597.295654 13418716.0 598.293152 576238.0 609.326477 828593.0 611.397156 1172497.0 612.315125 1926309.0 612.412537 120582.0 613.326782 9494171.0 621.331299 1809587.0 623.342651 454718.0 624.318665 770261.0 625.361267 97101.0 627.34314 4783020.0 628.35498 157374.0 629.392578 587245.0 636.353821 793294.0 637.368652 738013.0 638.368958 99109.0 639.343079 52441048.0 641.386108 132026.0 642.367798 116866.0 643.376343 1015386.0 651.378723 3414104.0 652.38092 124963.0 653.392517 2954405.0 654.364746 6743955.0 667.410156 806912.0 668.37262 150205.0 669.389954 89783672.0 683.412109 677579.0 684.412903 2586155.0 699.436768 255727440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115011 PEPMASS=694.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="26,28-dimethoxy-5,11,17,23-tetrakis(tert-butyl)pentacyclo[19.3.1.1<3,7>.1<9,13 >.1<15,19>]octacosa-1(25),3,5,7(26),9,11,13(27),15(28),16,18,21,23-dodecaene-2 5,27-diol CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1O)C2 INCHI=InChI=1S/C46H60O4/c1-43(2,3)35-19-27-15-31-23-37(45(7,8)9)25-33(41(31)49-13)17-29-21-36(44(4,5)6)22-30(40(29)48)18-34-26-38(46(10,11)12)24-32(42(34)50-14)16-28(20-35)39(27)47/h19-26,47-48H,15-18H2,1-14H3 INCHIAUX=SDNQRJYYUPMBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115011 SCANS=12577 53.039089 4081.0 55.05455 7269.0 57.07032 380195.0 65.038857 22833.0 67.054543 10538.0 68.77684 4496.0 73.476196 4080.0 74.275162 4547.0 79.054497 49117.0 91.054253 232133.0 93.03315 5315.0 93.069847 107769.0 95.048882 8667.0 103.053848 4699.0 105.069839 197858.0 107.049026 340375.0 107.085327 27467.0 109.064774 6939.0 115.053886 8401.0 117.069771 52669.0 119.049011 638438.0 119.075844 9753.0 119.085327 205137.0 120.057053 4747.0 121.064651 1226758.0 121.100998 114384.0 123.080513 38014.0 129.069458 6834.0 131.048996 94789.0 131.085037 17067.0 132.056625 9660.0 132.093323 50753.0 133.064651 57365.0 133.101395 40265.0 135.080246 307229.0 135.116135 10155.0 137.05954 125626.0 137.095993 58271.0 142.07695 9180.0 144.092209 4417.0 145.06459 262191.0 145.077744 9126.0 145.100845 28470.0 146.072693 60638.0 147.080444 17063.0 147.116623 331714.0 149.095901 61096.0 149.13237 17046.0 151.075378 7014.0 157.100784 20825.0 159.080414 59321.0 159.116486 4069.0 160.088181 8010.0 161.096268 6567.0 161.13237 22197.0 163.111328 188439.0 165.069717 56569.0 165.126801 50181.0 167.085861 21322.0 169.064453 6574.0 169.100601 7043.0 171.080276 7656.0 172.087967 20790.0 173.078857 10184.0 173.095856 242063.0 175.11142 1446392.0 177.127121 1103834.0 177.483597 4789.0 178.076279 5128.0 179.085007 41806.0 179.142258 7750.0 181.065094 9312.0 181.100632 8468.0 182.07251 39928.0 183.080841 24647.0 186.102631 7766.0 187.111404 510502.0 188.119202 91961.0 191.143387 32305.0 193.063766 6137.0 193.100525 26101.0 193.122025 37702.0 194.072632 25872.0 195.079651 45288.0 196.087753 28866.0 197.095673 139867.0 199.074432 6378.0 201.127075 138554.0 202.135574 34644.0 207.079407 51725.0 208.087723 18431.0 209.09549 58003.0 210.067139 62369.0 210.102219 7824.0 211.075043 94025.0 211.110764 59147.0 213.090454 63908.0 216.137726 32951.0 221.095963 29400.0 223.075592 8048.0 223.112381 10439.0 224.082764 44403.0 225.090591 947144.0 227.106155 446968.0 235.112869 6368.0 237.089752 31495.0 237.127716 16475.0 238.096603 9247.0 239.106155 381614.0 241.121704 402103.0 248.121307 5345.0 250.13327 9286.0 251.107437 4931.0 251.141876 8348.0 253.121948 62772.0 253.157852 20531.0 260.086731 4714.0 265.12262 6400.0 265.157745 27719.0 266.132446 5594.0 267.137543 7055.0 269.152679 7476.0 281.152802 160004.0 283.169495 80662.0 291.173309 7539.0 293.189819 6633.0 295.167938 42693.0 297.184692 19575.0 299.105774 8076.0 303.222137 6101.0 306.196411 39125.0 307.203857 7717.0 315.138397 24541.0 321.220062 45468.0 331.132904 38130.0 333.148163 32336.0 337.21756 38347.0 339.230927 24924.0 345.148102 94364.0 347.1633 57416.0 359.16214 19876.0 387.195312 6053.0 389.209991 11125.0 397.218994 9031.0 401.210724 20046.0 403.226471 6251.0 411.224915 5733.0 415.223022 6897.0 421.177246 17675.0 435.194489 6442.0 451.185089 5707.0 453.204834 557082.0 457.272461 10667.0 459.288269 5829.0 477.240784 21709.0 483.289337 5385.0 501.280121 5810.0 503.258209 5707.0 507.25235 20053.0 509.2677 1090341.0 513.333252 8686.0 533.304871 31615.0 558.502563 4540.0 559.319214 17732.0 563.315491 8460.0 565.330139 1068819.0 573.337463 7418.0 589.364319 45260.0 613.397888 6544.0 615.379333 25760.0 619.378357 6427.0 621.392395 1296961.0 645.43103 53480.0 677.4552 1291279.0 694.477295 19076.0 694.684143 4713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115012 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)c(OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-11-7-8-13(16(9-11)20-2)17-10-14(18)12-5-3-4-6-15(12)21-17/h3-10H,1-2H3 INCHIAUX=OUAHROFFUILDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115012 SCANS=12578 53.384659 3652.0 56.030281 3476.0 65.038773 17760.0 77.039223 3231.0 78.634712 3325.0 79.054291 12992.0 81.03334 4367.0 82.414047 4704.0 91.0541 36691.0 92.025612 13188.0 92.395508 4566.0 93.033333 7841.0 95.049187 14666.0 103.053978 29911.0 104.306107 3970.0 105.033218 6624.0 105.069809 35228.0 107.048569 14306.0 118.041023 6356.0 118.678337 4923.0 120.05706 12480.0 121.028267 516592.0 133.028229 160329.0 135.043472 8749.0 135.080261 79394.0 138.030838 16317.0 146.036148 5167.0 147.044357 5819.0 148.051666 2406295.0 151.039352 8593.0 152.062485 4489.0 161.05928 8464.0 163.039017 5797.0 163.075272 58397.0 165.054611 44303.0 165.069153 6186.0 167.085434 3519.0 171.924194 3784.0 175.037888 6934.0 181.063583 17839.0 189.054153 8087.0 195.080612 13993.0 197.059479 55128.0 208.051086 4892.0 209.058441 24870.0 210.067108 30149.0 211.075043 178390.0 212.082993 6282.0 223.075027 29758.0 224.082321 20980.0 225.054245 1612153.0 226.061447 37856.0 236.047012 31441.0 237.052124 5378.0 238.061371 32726.0 239.06987 251809.0 240.077545 469569.0 251.069794 2466612.0 252.040924 15304.0 253.048981 23053.0 253.08371 4011.0 267.064667 1553211.0 268.072479 2575657.0 282.09021 4578.0 283.095917 8384388.0 287.619324 3857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115013 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccccc3o2)c(OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-11-7-8-13(16(9-11)20-2)17-10-14(18)12-5-3-4-6-15(12)21-17/h3-10H,1-2H3 INCHIAUX=OUAHROFFUILDCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115013 SCANS=12579 64.333557 2028.0 66.399849 1928.0 66.759689 1980.0 69.928352 2498.0 71.07061 2328.0 72.864838 1984.0 80.373138 2178.0 84.959587 11246.0 103.568939 2278.0 107.348373 2351.0 118.680252 2773.0 136.241104 3483.0 178.3302 2277.0 236.059311 2446.0 249.803696 2093.0 305.077698 188027.0 305.172821 17994.0 305.207123 4283.0 323.089111 4234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115014 PEPMASS=289.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-a-naphthoflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H INCHIAUX=ZKMLQDNHMSFULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115014 SCANS=12580 52.197151 2263.0 59.015659 2065.0 59.51659 2421.0 66.742142 2387.0 73.952606 2902.0 75.088547 2300.0 76.811096 2331.0 84.960068 2906.0 90.977013 28097.0 91.054161 28879.0 92.375832 2540.0 103.05378 10490.0 104.284187 3045.0 111.963608 2262.0 115.054283 83758.0 118.651711 2256.0 119.049011 52156.0 121.028267 9847.0 122.095711 2331.0 126.802353 2407.0 143.049057 36597.0 145.028549 100397.0 145.041107 3596.0 145.064682 10520.0 155.060089 4928.0 171.044083 131055.0 189.054459 56888.0 190.078751 3197.0 203.08606 5627.0 205.101456 3964.0 215.085312 26509.0 218.071899 4629.0 220.934723 11268.0 233.095917 24013.0 243.07962 3756.0 261.092285 4269.0 289.085541 936181.0 308.780762 2387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115015 PEPMASS=287.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-a-naphthoflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H INCHIAUX=ZKMLQDNHMSFULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115015 SCANS=12581 66.743584 2741.0 73.751617 2358.0 80.475616 2129.0 88.461014 2383.0 89.355942 2193.0 91.803062 2083.0 92.380836 2427.0 104.288223 2487.0 117.034607 681774.0 118.654961 2815.0 120.177193 2177.0 127.982468 2380.0 136.209045 2382.0 156.955002 3145.0 167.05014 274399.0 210.147156 5212.0 220.642609 3026.0 230.923264 12343.0 245.929489 2465.0 258.916199 2561.0 287.071228 590639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115016 PEPMASS=311.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-a-naphthoflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H INCHIAUX=ZKMLQDNHMSFULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115016 SCANS=12582 50.741982 2806.0 54.915581 1985.0 55.018269 3767.0 56.43211 2150.0 57.0704 62608.0 83.049278 15412.0 88.281479 2331.0 92.3685 3129.0 97.064941 3776.0 107.048866 4702.0 107.086113 2357.0 109.028313 11790.0 111.036232 2413.0 111.044113 47801.0 125.059601 14671.0 135.043442 4629.0 149.095718 4426.0 153.054367 42436.0 163.111481 13058.0 181.048615 2379.0 181.122025 23420.0 191.106613 31375.0 209.11705 113427.0 237.11171 138378.0 249.779037 2360.0 255.122726 53859.0 293.176331 20349.0 311.067261 443051.0 311.181519 18002.0 311.219971 4476.0 329.077667 21080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115017 PEPMASS=575.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-a-naphthoflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-16-8-4-3-7-14(16)18-11-17(21)15-10-9-12-5-1-2-6-13(12)19(15)22-18/h1-11,20H INCHIAUX=ZKMLQDNHMSFULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115017 SCANS=12583 58.791061 2152.0 59.648998 2686.0 65.020058 2734.0 77.640503 3036.0 80.855179 2866.0 92.384789 3592.0 104.294167 2512.0 117.034378 12508.0 136.221115 3851.0 280.705841 2617.0 287.071503 12950.0 305.901886 2740.0 504.406952 2907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115018 PEPMASS=213.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)[nH]c1c(C)nccc12 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115018 SCANS=12584 51.344479 10309.0 51.34721 9323.0 56.965191 9849.0 58.19133 4183.0 66.736992 4185.0 82.390968 4427.0 88.075722 6102.0 92.367943 5143.0 134.979141 4129.0 137.163956 5114.0 144.0811 8618.0 145.064667 4753.0 152.989227 6600.0 155.060181 15926.0 169.075287 100135.0 170.083618 5476177.0 181.076416 10534.0 182.08403 5930.0 183.092743 9913.0 185.106598 95561.0 197.069595 6536.0 197.358627 9652.0 198.078537 14839448.0 198.801254 18874.0 211.085846 7372.0 212.093231 18021.0 212.300507 34341.0 213.101883 26052112.0 213.90773 29163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115019 PEPMASS=213.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)[nH]c1c(C)nccc12 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115019 SCANS=12585 51.34713 3338.0 51.76516 3183.0 57.043621 3221.0 57.56237 3666.0 62.165161 3823.0 70.475113 4517.0 88.075706 17006.0 104.306641 3816.0 118.677559 4049.0 139.152695 3770.0 169.077301 16343.0 170.083603 1313298.0 181.076248 5078.0 182.084839 4825.0 183.092346 5592.0 185.1073 35714.0 198.078552 6275688.0 211.085922 4070.0 212.093628 5374.0 212.291763 3882.0 213.101913 17218800.0 213.915512 4092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115020 PEPMASS=211.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HARMINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)[nH]c1c(C)nccc12 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115020 SCANS=12586 56.95821 2374.0 89.145309 2166.0 92.379257 2802.0 122.969933 10639.0 138.964706 26469.0 154.960297 10980.0 166.959061 7701.0 168.069397 192804.0 182.954346 16973.0 183.056442 10640.0 195.056732 19476.0 196.064285 2339069.0 210.949326 4980.0 211.050919 28205.0 211.087769 636299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115021 PEPMASS=211.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HARMINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)[nH]c1c(C)nccc12 INCHI=InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 INCHIAUX=BXNJHAXVSOCGBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115021 SCANS=12587 64.87381 2070.0 69.669113 2153.0 73.970253 2027.0 73.974777 2362.0 87.514816 2070.0 92.403503 2420.0 99.3871 2295.0 122.970428 5092.0 136.249893 2443.0 138.964279 19753.0 142.439468 2132.0 154.960159 9257.0 166.96022 4190.0 168.069229 59783.0 177.648575 2124.0 182.955215 9731.0 183.057068 2842.0 195.055984 3748.0 196.064255 800751.0 211.052368 6980.0 211.087692 256414.0 228.959503 4427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115022 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1 INCHI=InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3 INCHIAUX=KIEVPIBIYKKJRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115022 SCANS=12588 56.965359 96151.0 56.968269 6563.0 57.058979 4541.0 57.51762 6974.0 57.994049 4897.0 65.039101 13582.0 68.997581 7309.0 87.678169 5826.0 91.054497 10776.0 92.02713 5817.0 92.372978 5757.0 93.033691 8727.0 94.041718 8866.0 95.049461 79169.0 98.984413 24314.0 100.157173 4544.0 100.381409 4833.0 103.054398 4423.0 105.034042 5312.0 105.070618 6208.0 111.043877 10933.0 118.041458 97987.0 120.021461 9964.0 121.028488 373754.0 131.050766 5270.0 133.064926 111499.0 135.044479 32612.0 137.485428 5337.0 138.031601 29650.0 139.039551 10305.0 142.077789 30697.0 147.044006 6056.0 159.044388 76480.0 165.070557 54512.0 166.0271 5980.0 166.078201 45146.0 172.513229 5498.0 173.017822 10916.0 175.033386 18456.0 175.535873 5228.0 177.069946 29271.0 178.077667 27668.0 179.085327 7727.0 180.025681 80464.0 180.527649 30521.0 181.030258 7328.0 181.064423 9799.0 182.021606 6970.0 182.072281 38816.0 183.52507 6447.0 189.031097 87666.0 189.532791 32432.0 192.529572 8261.0 194.027023 7322.0 194.073059 56858.0 197.096207 25958.0 201.534561 90291.0 202.036194 30785.0 203.02771 35996.0 203.53035 4477.0 207.617279 26408.0 209.060013 29624.0 209.283707 7243.0 210.067703 10746175.0 210.539795 216421.0 211.041794 66130.0 211.075378 8538.0 213.041687 79296.0 213.544739 30896.0 221.059784 119857.0 222.048599 99026.0 222.06958 8252.0 222.550049 34040.0 223.076447 34442.0 225.053375 23411.0 225.091324 85826.0 229.558823 30929.0 230.062927 10666.0 233.554855 11463.0 237.055542 80310.0 238.062485 4605670.0 239.069977 36635.0 251.071609 8889.0 252.052368 26023.0 252.076294 28584.0 253.085892 27846074.0 254.12587 25911.0 267.063721 9243.0 298.14621 11352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115023 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1 INCHI=InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3 INCHIAUX=KIEVPIBIYKKJRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115023 SCANS=12589 53.03907 54807.0 60.572109 39644.0 65.038918 135864.0 68.997498 175050.0 73.94664 46542.0 89.038918 64846.0 91.054543 80347.0 93.033661 94108.0 94.666634 61095.0 95.049156 454989.0 103.053833 61882.0 105.525307 45047.0 110.392403 44621.0 110.643837 45238.0 118.041359 180080.0 121.018181 83585.0 121.028168 2513148.0 133.064835 794443.0 135.044022 187282.0 141.070404 55649.0 142.077698 382206.0 159.044052 509707.0 165.06987 476859.0 166.077301 252629.0 177.069199 208477.0 178.077164 250024.0 182.072266 218748.0 193.064987 50961.0 194.072296 224473.0 196.018478 51543.0 197.095306 187890.0 209.059753 215660.0 210.067215 74478472.0 211.075165 60846.0 214.556244 66478.0 221.059387 83641.0 223.075729 189276.0 225.08963 376994.0 237.054245 79119.0 238.06189 19843862.0 251.067566 65725.0 253.085358 131569488.0 254.129181 76307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115024 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1 INCHI=InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3 INCHIAUX=KIEVPIBIYKKJRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115024 SCANS=12590 66.73616 2050.0 71.966827 2048.0 84.960159 9891.0 104.276779 2298.0 124.265671 2043.0 149.051147 2388.0 157.954803 2108.0 209.728516 4126.0 212.543396 2319.0 224.351608 2414.0 275.067261 189479.0 275.162354 4763.0 275.1987 2818.0 288.035187 2725.0 293.077698 4357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115025 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1 INCHI=InChI=1S/C16H12O3/c1-18-12-6-4-5-11(9-12)16-10-14(17)13-7-2-3-8-15(13)19-16/h2-10H,1H3 INCHIAUX=KIEVPIBIYKKJRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115025 SCANS=12591 60.957859 2439.0 104.270287 2127.0 104.278877 2269.0 121.027802 2409.0 224.043808 3348.0 248.356842 2487.0 275.067993 215520.0 283.66803 2295.0 293.079346 9014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115026 PEPMASS=385.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000092873 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H28N2O4/c1-15-7-6-8-18(16(15)2)23-9-11-24(12-10-23)22(25)17-13-19(26-3)21(28-5)20(14-17)27-4/h6-8,13-14H,9-12H2,1-5H3 INCHIAUX=HACLGAXVNPAGBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115026 SCANS=12592 55.054401 3557.0 65.038879 6819.0 69.033836 2705.0 75.044327 3204.0 79.054497 69259.0 81.033661 30991.0 81.070122 38932.0 83.048958 3123.0 93.033119 4057.0 94.041382 5005.0 95.049103 6487.0 96.057007 21823.0 104.282967 3565.0 107.049477 10192.0 108.056778 4614.0 109.027809 5535.0 109.064621 71280.0 111.080399 19388.0 113.023163 13788.0 113.059387 14098.0 118.652733 2947.0 121.028252 4444.0 122.036118 47454.0 124.051933 82280.0 127.038857 3523.0 128.046448 27854.0 137.023407 10966.0 139.075287 170429.0 141.018478 26087.0 143.070587 5901.0 151.038864 13296.0 152.046585 213261.0 153.42337 3025.0 156.041504 56227.0 167.070923 4012.0 180.041824 5184.0 184.036179 13298.0 185.080826 18740.0 189.139847 4829.0 194.363098 3377.0 195.065002 2368900.0 307.498413 3128.0 385.211517 357785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115027 PEPMASS=407.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000092873 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H28N2O4/c1-15-7-6-8-18(16(15)2)23-9-11-24(12-10-23)22(25)17-13-19(26-3)21(28-5)20(14-17)27-4/h6-8,13-14H,9-12H2,1-5H3 INCHIAUX=HACLGAXVNPAGBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115027 SCANS=12593 72.443527 2409.0 78.973053 2836.0 82.394363 3738.0 92.36953 2953.0 103.126427 2484.0 170.474777 2851.0 214.945023 2537.0 277.92569 2378.0 335.925171 3380.0 407.193176 860983.0 425.20401 47261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115028 PEPMASS=403.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C19H16F6N2O/c20-18(21,22)14-7-15(19(23,24)25)9-16(8-14)26-17(28)11-27-6-5-12-3-1-2-4-13(12)10-27/h1-4,7-9H,5-6,10-11H2,(H,26,28) INCHIAUX=HRZSAFRGOHKALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115028 SCANS=12594 50.030201 4336.0 56.924591 5820.0 56.927139 5055.0 65.039047 9818.0 66.867577 4009.0 70.029121 8316.0 73.954018 5223.0 77.038773 10653.0 79.05452 85618.0 91.054321 644744.0 93.07032 10495.0 95.049347 5629.0 103.054192 75242.0 104.061867 11618.0 104.283051 6273.0 105.069817 1102947.0 106.077927 5252.0 115.054092 284637.0 116.06205 35696.0 116.071182 4774.0 117.069763 2102557.0 118.06501 74145.0 118.077362 84466.0 119.085419 1864870.0 128.061798 57029.0 129.069717 447941.0 130.064941 345559.0 131.072815 1840843.0 132.080551 31148.0 133.088791 53012.0 134.096222 20306.0 144.080734 942856.0 145.064514 5511.0 145.088242 49987.0 145.642441 8615.0 146.096237 23996594.0 146.552383 9822.0 200.146149 5599.0 242.039383 1209465.0 283.06488 6795.0 299.060333 55790.0 401.110107 8313.0 403.123138 10928926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115029 PEPMASS=401.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C19H16F6N2O/c20-18(21,22)14-7-15(19(23,24)25)9-16(8-14)26-17(28)11-27-6-5-12-3-1-2-4-13(12)10-27/h1-4,7-9H,5-6,10-11H2,(H,26,28) INCHIAUX=HRZSAFRGOHKALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115029 SCANS=12595 52.150921 2919.0 66.923439 2447.0 70.035942 2417.0 73.968224 3295.0 92.396606 3158.0 116.04995 4860.0 130.065857 14578.0 135.130249 2820.0 142.065704 4077.0 144.082031 4319.0 146.095749 3485.0 177.665405 2674.0 201.014862 3727.0 201.667465 3181.0 228.025238 1886320.0 248.013519 15534.0 254.004486 14837.0 266.986359 5165.0 268.02005 254093.0 297.046173 62214.0 401.109375 1323615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115030 PEPMASS=437.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3,5-bis(trifluoromethyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 INCHI=InChI=1S/C19H16F6N2O/c20-18(21,22)14-7-15(19(23,24)25)9-16(8-14)26-17(28)11-27-6-5-12-3-1-2-4-13(12)10-27/h1-4,7-9H,5-6,10-11H2,(H,26,28) INCHIAUX=HRZSAFRGOHKALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115030 SCANS=12596 54.350479 2427.0 56.467239 2187.0 82.999786 2671.0 92.395073 2805.0 118.678223 3266.0 130.065277 10500.0 144.080811 6093.0 146.961182 4247.0 154.934067 2765.0 199.068359 3032.0 209.499252 9268.0 228.025223 1085531.0 232.914124 4590.0 263.389008 2745.0 266.984863 3548.0 268.019897 133438.0 297.045837 38403.0 310.527679 3130.0 349.087433 3209.0 401.109406 1060805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115031 PEPMASS=584.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-piperidyl-5-(tri fluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCCCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C27H23F6N3O5/c1-40-24-11-16(5-8-23(24)41-20-13-18(27(31,32)33)12-19(15-20)36(38)39)25(37)34-21-14-17(26(28,29)30)6-7-22(21)35-9-3-2-4-10-35/h5-8,11-15H,2-4,9-10H2,1H3,(H,34,37) INCHIAUX=LCHFACNAJNHLNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115031 SCANS=12597 50.015518 30743.0 51.023418 17782.0 52.031139 27333.0 53.002571 21071.0 53.22963 3489.0 55.01828 84397.0 56.026192 8885.0 57.03381 9585.0 63.023289 15473.0 64.031128 53595.0 65.038933 88133.0 66.046722 229629.0 67.054611 6342.0 68.997452 36867.0 69.033829 64418.0 70.041527 23655.0 71.013008 89026.0 75.004242 18857.0 76.03093 53526.0 79.017906 28444.0 80.025833 20356.0 81.033829 41958.0 82.005089 5132.0 82.255402 3962.0 84.020683 56238.0 85.028397 4703.0 89.897263 4035.0 92.025574 78462.0 92.39843 4783.0 93.033623 32087.0 93.057167 4858.0 94.04129 262338.0 95.012428 4907.0 95.049072 7938.0 96.02037 8332.0 97.028351 241886.0 98.036118 142020.0 99.007607 509514.0 104.012878 63884.0 107.012604 150271.0 107.04911 29428.0 108.020409 148668.0 108.056267 5973.0 109.028259 18997.0 109.999863 8712.0 110.035744 9010.0 111.043442 6015.0 112.014999 6370.0 117.01786 7656.0 121.028236 1799409.0 122.036011 50372.0 123.007263 8831.0 123.043518 16806.0 124.019127 21259.0 125.023163 323596.0 126.01458 24316.0 126.030884 26795.0 132.025421 5427.0 135.006973 17296.0 136.015671 5796.0 137.023148 882532.0 137.059433 25877.0 138.030838 90523.0 141.017807 23383.0 144.025192 5777.0 149.023026 114201.0 150.030899 96824.0 151.038696 730113.0 151.049728 28627.0 154.025772 5936921.0 154.328552 4395.0 156.030228 29682.0 160.013351 15217.0 162.015396 19052.0 164.031143 34554.0 165.01889 14330.0 165.054214 7160.0 174.015518 71833.0 182.020264 6069.0 187.048218 8088.0 190.010406 17686.0 192.026367 26312.0 195.052353 18090.0 198.051224 7765.0 215.07811 7931.0 225.039062 7905.0 239.07872 40250.0 241.093109 4163.0 243.108765 54922.0 253.036026 7974.0 268.057892 20010.0 293.040863 4042.0 340.04187 2454702.0 566.152283 7304.0 584.160217 2750664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115032 PEPMASS=582.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-piperidyl-5-(tri fluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCCCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C27H23F6N3O5/c1-40-24-11-16(5-8-23(24)41-20-13-18(27(31,32)33)12-19(15-20)36(38)39)25(37)34-21-14-17(26(28,29)30)6-7-22(21)35-9-3-2-4-10-35/h5-8,11-15H,2-4,9-10H2,1H3,(H,34,37) INCHIAUX=LCHFACNAJNHLNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115032 SCANS=12598 65.440941 3039.0 69.034103 3063.0 72.786789 3114.0 78.889397 3184.0 94.189117 3142.0 97.028961 3349.0 102.283447 3086.0 104.31369 3272.0 105.021584 13336.0 109.029129 12673.0 123.008636 7516.0 123.996323 5773.0 148.013931 33241.0 158.022705 3304.0 160.716507 3392.0 161.022171 27512.0 175.024292 4536.0 176.008926 127593.0 177.016312 15641.0 181.021729 7528.0 185.0336 73473.0 186.000549 86095.0 186.017822 4986.0 190.011917 145468.0 190.031448 6309.0 194.940002 3078.0 195.995789 3558.0 199.048859 5307.0 200.019348 16157.0 201.028 56007.0 206.006866 1628535.0 210.05249 3777.0 211.047821 14068.0 213.208527 5128.0 230.030258 16095.0 235.036453 4446.0 239.033493 4214.0 241.096619 6331.0 251.032486 22601.0 251.080811 3461.0 264.028229 12114.0 266.017487 6599.0 266.045593 6570.0 267.07489 4806.0 269.089752 25633.0 292.022644 13059.0 293.030731 18984.0 435.057312 13172.0 436.041107 17255.0 535.148376 4685.0 582.147095 1730356.0 588.177979 3706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115033 PEPMASS=618.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-piperidyl-5-(tri fluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCCCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C27H23F6N3O5/c1-40-24-11-16(5-8-23(24)41-20-13-18(27(31,32)33)12-19(15-20)36(38)39)25(37)34-21-14-17(26(28,29)30)6-7-22(21)35-9-3-2-4-10-35/h5-8,11-15H,2-4,9-10H2,1H3,(H,34,37) INCHIAUX=LCHFACNAJNHLNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115033 SCANS=12599 69.193466 3747.0 73.97908 4628.0 85.475777 3110.0 97.009819 3216.0 109.029167 4025.0 118.695732 3520.0 123.0075 4075.0 123.995163 3032.0 136.260529 4147.0 137.538132 2965.0 148.013306 4850.0 161.021225 11655.0 176.00856 50256.0 185.033005 55054.0 186.000793 30361.0 190.011749 98237.0 199.048172 4863.0 200.019989 3112.0 201.028748 26463.0 206.006607 961329.0 210.03096 3322.0 211.048477 6430.0 230.031082 12122.0 239.077057 3599.0 241.094879 5984.0 251.032608 5662.0 264.027771 3945.0 266.017609 4831.0 267.07312 4811.0 269.089996 28558.0 292.022278 5069.0 293.031097 7456.0 322.070404 3973.0 340.078827 3828.0 349.437683 2841.0 377.111053 3197.0 387.625732 3228.0 435.057648 3836.0 436.041016 4134.0 521.130127 5811.0 535.145569 13667.0 582.147217 1199520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115034 PEPMASS=303.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carbox amide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc2c(s1)CCCC2)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C15H14N2O3S/c18-14(9-5-6-11-12(7-9)20-8-19-11)17-15-16-10-3-1-2-4-13(10)21-15/h5-7H,1-4,8H2,(H,16,17,18) INCHIAUX=UMOHXFJXYVAEAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115034 SCANS=12600 50.015572 3190.0 51.023449 5924.0 53.002571 46406.0 55.018219 42972.0 63.023521 4758.0 65.038834 141988.0 67.018059 18550.0 68.99733 128670.0 69.033531 5357.0 71.013268 11419.0 84.95945 4185.0 85.294548 2744.0 90.742683 3302.0 94.125717 3046.0 95.012573 119974.0 109.028267 6071.0 121.028381 6868.0 125.022888 40823.0 137.022827 13206.0 139.037949 24283.0 148.553085 6409.0 149.022903 7178999.0 149.494553 4927.0 156.046524 31742.0 181.04187 67224.0 285.067871 191962.0 300.17569 3773.0 303.078522 3021630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115035 PEPMASS=325.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carbox amide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc2c(s1)CCCC2)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C15H14N2O3S/c18-14(9-5-6-11-12(7-9)20-8-19-11)17-15-16-10-3-1-2-4-13(10)21-15/h5-7H,1-4,8H2,(H,16,17,18) INCHIAUX=UMOHXFJXYVAEAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115035 SCANS=12601 60.542271 2306.0 109.044113 4297.0 114.145409 2496.0 128.503677 2513.0 136.223389 2833.0 148.949921 2180.0 164.472046 2361.0 325.060394 614442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115036 PEPMASS=301.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)carbox amide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc2c(s1)CCCC2)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C15H14N2O3S/c18-14(9-5-6-11-12(7-9)20-8-19-11)17-15-16-10-3-1-2-4-13(10)21-15/h5-7H,1-4,8H2,(H,16,17,18) INCHIAUX=UMOHXFJXYVAEAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115036 SCANS=12602 50.56559 2048.0 57.975101 3215.0 63.573959 2030.0 73.965652 2556.0 91.018768 3651.0 92.390877 3220.0 93.034409 118391.0 118.029831 10143.0 121.029404 43419.0 125.017517 8769.0 125.372353 2757.0 126.038063 16611.0 136.229065 3122.0 136.931992 5621.0 145.303314 2570.0 146.960281 2306.0 149.533386 2316.0 150.997055 3577.0 152.04126 90575.0 153.049164 99607.0 161.035614 23710.0 164.035721 4057.0 164.927368 12657.0 189.030441 12669.0 192.989212 16442.0 208.88353 12899.0 211.051514 10659.0 212.072372 5387.0 222.651169 3024.0 236.994781 3386.0 237.065781 2867.0 239.082397 15818.0 240.067398 10087.0 273.034424 13515.0 273.066284 3141.0 274.055145 26677.0 280.983612 18124.0 300.990021 28746.0 301.065094 713590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115037 PEPMASS=312.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3ncn(C)c3c2)c1 INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-15-5-4-12(8-16(15)20)19-17(21)11-6-13(22-2)9-14(7-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=XMIVOMZRLJRKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115037 SCANS=12603 52.531219 7568.0 53.038879 5962.0 55.018391 7326.0 65.038918 32751.0 66.046494 7177.0 67.054428 12137.0 68.025627 18028.0 68.997513 25570.0 69.033852 5968.0 77.038872 7328.0 79.017868 21816.0 79.054352 73899.0 80.049667 94278.0 81.033539 50507.0 81.069923 19806.0 83.048958 7282.0 83.910378 6087.0 92.025513 33149.0 93.033241 5868.0 94.041069 39336.0 94.064911 9964.0 95.049019 87652.0 105.033623 7829.0 105.04406 7863.0 107.012703 12681.0 107.048447 10757.0 108.020172 78677.0 108.044083 339937.0 109.064552 99283.0 111.043549 21184.0 120.068359 8372.0 121.028297 82483.0 121.075752 126300.0 122.03595 574734.0 123.043747 45282.0 124.051483 108878.0 125.059471 144048.0 131.059692 51467.0 132.055527 12140.0 133.039429 45397.0 134.047134 20464.0 135.054489 37035.0 137.059326 66495.0 139.075012 100494.0 141.054321 1039025.0 146.071045 504677.0 147.078842 1325396.0 148.049179 8604.0 148.062851 356468.0 148.085724 110721.0 149.070694 2277525.0 150.030243 8495.0 150.053421 5511.0 150.557953 5592.0 151.038635 13505402.0 155.069855 1867170.0 159.065674 8949.0 164.070328 18745.0 165.05426 2845702.0 173.057526 6036.0 174.065781 1274090.0 178.085449 21891.0 183.090057 10326.0 196.099533 8359.0 197.106537 25367.0 200.079239 9623.0 202.82753 5973.0 208.086639 21808.0 211.088547 15213.0 212.080185 21070.0 225.102356 35343.0 226.096725 141328.0 236.08136 19976.0 237.087891 11870.0 238.096619 116657.0 239.078873 24315.0 239.105728 17236.0 240.112259 37299.0 250.099075 7303.0 252.112579 11483.0 253.100052 43555.0 254.091522 9011671.0 265.083771 6859.0 266.088684 7428.0 267.098633 11624.0 268.077484 6465.0 268.107025 225203.0 269.114929 400656.0 280.106659 50528.0 281.077332 45063.0 282.086975 35568.0 282.121582 5905.0 294.121826 69342.0 296.062195 7710.0 296.101868 590583.0 297.109802 1979892.0 310.11673 22570.0 310.710144 6544.0 312.133179 20157306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115038 PEPMASS=310.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3ncn(C)c3c2)c1 INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-15-5-4-12(8-16(15)20)19-17(21)11-6-13(22-2)9-14(7-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=XMIVOMZRLJRKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115038 SCANS=12604 50.882301 2042.0 57.434361 2189.0 60.532391 2133.0 66.010681 2402.0 67.018631 18294.0 68.998123 3793.0 73.128639 2510.0 73.959717 2991.0 79.924988 2436.0 80.57756 2378.0 95.013779 249516.0 96.992996 28734.0 105.659332 2482.0 110.000664 13938.0 111.008781 5732.0 117.045982 4013.0 123.008774 30264.0 137.060684 15122.0 138.032135 59575.0 139.00322 3959.0 143.024506 2399.0 144.056671 2532.0 146.07222 27303.0 153.754242 2616.0 157.028442 5321.0 158.035568 18661.0 172.05188 35107.0 294.088104 20525.0 295.096436 17757.0 310.119812 607374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115039 PEPMASS=334.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3ncn(C)c3c2)c1 INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-15-5-4-12(8-16(15)20)19-17(21)11-6-13(22-2)9-14(7-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=XMIVOMZRLJRKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115039 SCANS=12605 73.942886 2508.0 75.707169 2313.0 117.082878 2185.0 118.640266 2441.0 129.219452 2200.0 199.134552 2234.0 227.425171 2204.0 275.045837 2679.0 303.225311 4053.0 334.115326 458848.0 338.907257 2723.0 352.125763 4465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115040 PEPMASS=356.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3ncn(C)c3c2)c1 INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-15-5-4-12(8-16(15)20)19-17(21)11-6-13(22-2)9-14(7-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=XMIVOMZRLJRKQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115040 SCANS=12606 51.689968 2286.0 66.742027 2548.0 67.018646 12573.0 68.076317 2475.0 76.828743 2512.0 95.013649 123823.0 95.730453 2044.0 96.992943 11919.0 110.000893 5167.0 117.045769 2669.0 121.127617 2537.0 123.009064 13482.0 125.025124 3087.0 137.061127 10815.0 138.031906 24464.0 146.071991 24069.0 157.028854 3215.0 158.035614 3987.0 172.051437 34031.0 279.861603 2494.0 294.089539 10648.0 295.094879 18351.0 310.119843 384317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115041 PEPMASS=310.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(1E)-2-(1-hexyl(2-pyridyl))vinyl]-2H-benzo[d]1,3-dioxolane, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC[n+]1ccccc1C=Cc1ccc2c(c1)OCO2 INCHI=InChI=1S/C20H24NO2/c1-2-3-4-6-13-21-14-7-5-8-18(21)11-9-17-10-12-19-20(15-17)23-16-22-19/h5,7-12,14-15H,2-4,6,13,16H2,1H3/q+1/b11-9+ INCHIAUX=ZENXWCHEIUILPV-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115041 SCANS=12607 53.00267 857557.0 53.997681 75286.0 55.054749 81253.0 57.070301 3863086.0 73.961182 69899.0 74.301979 62084.0 74.517921 57570.0 78.013069 64061.0 79.054291 83496.0 80.049683 73609.0 81.033737 87705.0 81.23465 74900.0 85.10141 300878.0 92.049309 72837.0 93.057266 289569.0 103.054108 358126.0 104.297882 74194.0 106.064949 149204.0 110.059677 554560.0 117.057426 719806.0 118.064751 706157.0 119.072998 148549.0 120.044594 126281.0 120.080429 89359.0 130.064728 897691.0 131.049057 482597.0 131.072586 294100.0 132.080505 1003377.0 135.043915 3386340.0 141.069916 148992.0 143.072784 908460.0 145.064636 171372.0 146.059616 106576.0 146.096359 320281.0 147.043503 337040.0 153.069321 119749.0 154.064499 1159600.0 155.07225 560039.0 156.080597 1130867.0 158.059647 291885.0 159.043884 5240871.0 161.046112 115256.0 166.066483 93137.0 167.060257 86202.0 167.072739 6142380.0 168.080536 61187612.0 169.065765 94128.0 169.088425 404084.0 170.060425 128853.0 170.095825 2139610.0 171.067535 385746.0 180.080353 2907657.0 181.088058 316525.0 182.059525 530660.0 182.096313 109035.0 183.067398 3914048.0 183.086243 132099.0 184.074402 105194.0 188.14267 292505.0 195.066467 766523.0 196.075363 23846308.0 197.082977 642069.0 198.090988 4372745.0 208.075272 1438146.0 209.059708 1337711.0 210.090729 136982.0 211.062347 26826694.0 212.068573 504714.0 213.077469 288832.0 224.070023 5306334.0 225.079437 705131.0 226.08577 115103368.0 238.08522 122253.0 252.102066 112577.0 252.17244 94890.0 310.179291 205129584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115042 PEPMASS=383.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methoxy-1-{2-[(4-methylphenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}ben zene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H26N2O/c1-18-7-9-19(10-8-18)17-28-16-15-23-22-5-3-4-6-24(22)27-25(23)26(28)20-11-13-21(29-2)14-12-20/h3-14,26-27H,15-17H2,1-2H3 INCHIAUX=RBAQUPUEENWLNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115042 SCANS=12608 51.023491 4531.0 53.038971 4217.0 59.072441 3346.0 60.544521 4148.0 65.038742 4988.0 66.751373 3630.0 77.038803 9095.0 78.046989 5000.0 79.054527 154578.0 83.029411 5897.0 83.060349 21742.0 91.054337 95285.0 92.285004 4073.0 93.069733 24203.0 95.048973 14602.0 103.054123 98180.0 105.069839 9918493.0 106.065033 5222.0 107.049294 7390.0 109.044724 403152.0 115.054047 35229.0 116.050018 3986.0 117.069748 8310.0 119.085403 7215.0 121.064667 958602.0 124.052231 5005.0 128.062057 7702.0 129.05983 4630.0 129.069626 120570.0 130.06485 80079.0 133.064789 15089.0 134.096298 1531525.0 135.080521 7368.0 142.065338 44987.0 143.072662 6746.0 144.080627 547820.0 145.064835 23556.0 147.080276 83179.0 156.080658 249511.0 156.0952 8211.0 158.096222 14690.0 160.075531 15782.0 180.081161 18798.0 191.086258 6273.0 192.079758 28729.0 193.088654 14421.0 204.080536 56423.0 205.089096 18166.0 206.096252 83852.0 207.103928 121012.0 207.124329 6099.0 208.088501 16623.0 209.096237 6301.0 217.088165 136223.0 218.074097 17256.0 218.096069 351186.0 219.080826 4409.0 219.103912 123520.0 220.075394 133514.0 220.112686 8063.0 221.083832 26116.0 221.119583 8753.0 223.111526 19915.0 231.103745 3779.0 232.112823 32973.0 233.085419 18711.0 233.093964 19950.0 233.12088 8730.0 234.090927 199703.0 234.129074 7578.0 235.09874 576420.0 236.106659 318784.0 247.099197 8724.0 248.106796 123484.0 248.140732 7106.0 249.114197 84578.0 250.122253 4454137.0 252.137482 28523.0 262.12262 41778.0 264.137756 878578.0 273.123535 9323.0 340.167969 15313.0 366.185272 14647.0 383.214386 656571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115043 PEPMASS=382.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methoxy-1-{2-[(4-methylphenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}ben zene CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H26N2O/c1-18-7-9-19(10-8-18)17-28-16-15-23-22-5-3-4-6-24(22)27-25(23)26(28)20-11-13-21(29-2)14-12-20/h3-14,26-27H,15-17H2,1-2H3 INCHIAUX=RBAQUPUEENWLNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115043 SCANS=12609 55.163101 2468.0 57.148338 2213.0 59.968979 2439.0 79.054657 19434.0 83.150719 2778.0 103.054283 5768.0 104.29631 2880.0 105.069862 554164.0 106.073174 211382.0 121.064789 11528.0 131.085617 5604.0 132.090714 2511.0 134.096527 13038.0 144.080673 15768.0 156.08078 3437.0 218.096909 2803.0 232.098984 3215.0 248.144089 9569.0 249.146683 15167.0 250.122635 46382.0 261.099884 3043.0 262.90448 2679.0 264.13736 4778.0 275.1185 5623.0 276.121918 19936.0 277.134949 18001.0 278.135376 46754.0 278.16214 2736.0 279.019135 2857.0 382.1987 463691.0 383.210175 10203.0 390.156708 2524.0 498.224182 2739.0 690.071289 2602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115044 PEPMASS=555.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 13-[(methylethyl)oxycarbonyl]-5,6,7,8,9,10,11,16,17,18,19,20,21,22 -tetradecahydrodibenzo[a,j][18]annulene-2-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OC(C)C)cc1OCCOCCO2 INCHI=InChI=1S/C28H36O10/c1-19(2)37-27(29)21-5-7-23-25(17-21)35-15-11-31-10-14-34-24-8-6-22(28(30)38-20(3)4)18-26(24)36-16-12-32-9-13-33-23/h5-8,17-20H,9-16H2,1-4H3 INCHIAUX=GMDZWMSMLPRNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115044 SCANS=12610 82.403122 4182.0 174.999756 5029.0 187.499237 3327.0 188.007431 3429.0 190.021576 5317.0 203.032196 3376.0 217.046066 4001.0 427.137787 18280.0 453.113373 5069.0 471.125977 1185393.0 513.173035 550720.0 513.261841 8462.0 555.220215 6127416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115045 PEPMASS=533.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 13-[(methylethyl)oxycarbonyl]-5,6,7,8,9,10,11,16,17,18,19,20,21,22 -tetradecahydrodibenzo[a,j][18]annulene-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OC(C)C)cc1OCCOCCO2 INCHI=InChI=1S/C28H36O10/c1-19(2)37-27(29)21-5-7-23-25(17-21)35-15-11-31-10-14-34-24-8-6-22(28(30)38-20(3)4)18-26(24)36-16-12-32-9-13-33-23/h5-8,17-20H,9-16H2,1-4H3 INCHIAUX=GMDZWMSMLPRNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115045 SCANS=12611 53.038872 13801.0 55.018219 4077.0 57.84024 2595.0 65.038803 19027.0 67.018028 6700.0 68.997391 26587.0 69.033897 29395.0 71.01284 13331.0 73.02829 5122.0 79.054581 123695.0 81.03331 13844.0 81.069923 6018.0 83.067551 3262.0 85.261032 2835.0 86.865517 2991.0 91.054382 48384.0 93.033081 4538.0 95.012444 19128.0 95.048973 12887.0 98.663849 2872.0 101.930321 2908.0 105.06945 5559.0 107.012733 146967.0 107.048843 31635.0 109.027977 15759.0 109.064682 21373.0 111.04422 23957.0 113.022789 15575.0 114.594078 2935.0 115.053833 4614.0 119.049026 21351.0 121.027847 6182.0 123.043716 4746.0 125.023048 5132.0 131.048569 3920.0 133.064957 4232.0 135.043716 40699.0 137.023514 63572.0 137.059784 75240.0 139.039032 4360.0 147.043182 15596.0 149.02356 24280.0 149.058868 3650.0 151.038971 6922.0 153.017715 19238.0 153.054672 50584.0 161.022903 12001.0 161.059219 16539.0 163.038483 968842.0 163.049774 68825.0 165.01796 28099.0 165.053955 17469.0 179.033752 4761.0 181.049286 32284.0 187.037827 5220.0 189.054001 30127.0 191.069992 13206.0 205.049789 11446.0 207.065704 24622.0 227.034393 38513.0 243.062332 3332.0 255.028168 4241.0 325.070312 3452.0 369.097687 18607.0 413.12384 24254.0 426.008453 3302.0 431.133606 71785.0 433.148376 18829.0 449.144348 68591.0 467.15451 37753.0 473.178497 25727.0 491.190735 778545.0 509.197632 6121.0 545.473755 3265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115046 PEPMASS=383.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-butoxy-3-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OC INCHI=InChI=1S/C22H22O6/c1-4-5-10-27-18-8-6-14(11-19(18)25-2)12-20-21(23)16-13-15(22(24)26-3)7-9-17(16)28-20/h6-9,11-13H,4-5,10H2,1-3H3/b20-12+ INCHIAUX=BETRPSLREOEBMM-UDWIEESQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115046 SCANS=12612 53.039162 143196.0 57.070309 786792.0 65.039047 165660.0 67.05455 208194.0 71.117783 117346.0 71.237099 90201.0 77.038841 112709.0 78.046799 205686.0 79.018417 141310.0 79.054283 170532.0 79.79821 103224.0 89.038528 984870.0 91.054153 821807.0 92.368652 104784.0 95.049133 793164.0 103.017754 95352.0 103.054413 789781.0 105.033386 949745.0 105.069893 1382202.0 106.041077 206696.0 107.048767 171340.0 110.036392 403497.0 117.033287 626754.0 118.04142 485669.0 118.647728 104329.0 119.012688 1569585.0 119.049133 202382.0 121.028214 880675.0 121.064911 975636.0 123.043907 3653026.0 128.061295 138169.0 129.082474 94704.0 131.049377 493280.0 131.504745 94238.0 133.028137 400295.0 134.036102 33209682.0 135.044189 509309.0 136.015549 1464746.0 137.023056 403351.0 137.059677 508689.0 141.069595 457308.0 145.02829 397062.0 147.007782 215580.0 147.044312 187143.0 148.05191 597599.0 149.02243 113248.0 149.05925 2034978.0 151.038742 2983032.0 151.052658 137701.0 152.061798 2769391.0 153.07045 450304.0 153.658569 112107.0 155.049088 676593.0 161.060577 160572.0 163.038818 243212.0 165.018173 4023221.0 165.033371 195363.0 165.069687 2749291.0 166.07724 842188.0 167.049591 157464.0 167.08519 2443355.0 168.056519 1196171.0 169.050751 98985.0 169.064621 623108.0 173.023804 509376.0 175.038727 1660108.0 176.062851 104944.0 177.069794 561030.0 178.07753 1779042.0 179.033691 40603832.0 179.047226 1564928.0 179.082687 906712.0 180.056366 1950894.0 181.06456 1380733.0 183.044189 457311.0 183.079681 220852.0 184.05191 222650.0 189.05455 1001830.0 191.033661 117046.0 192.05687 1946274.0 193.064911 915859.0 194.072632 743101.0 195.045013 229670.0 195.080383 2754823.0 196.034363 1198493.0 196.053528 1159270.0 197.059464 2326519.0 202.062119 183196.0 205.049011 7341957.0 207.043304 1399285.0 207.079178 120130.0 208.05159 3296371.0 208.338852 182681.0 208.358429 191740.0 209.060242 1174804.0 211.039078 200578.0 211.074844 1830956.0 212.046814 1225395.0 212.08165 167485.0 213.054474 402321.0 218.05687 1873907.0 221.060608 930377.0 222.068192 581181.0 223.038269 717213.0 223.074738 2291391.0 224.046539 1658867.0 225.054031 2032758.0 226.062546 122330.0 227.034393 147821.0 227.069199 342903.0 228.041382 130704.0 228.078003 404904.0 229.049194 400825.0 235.038055 3442268.0 236.046249 3458997.0 237.054062 1497112.0 239.069778 11343939.0 240.04071 1001840.0 240.077484 1804831.0 241.048721 568884.0 242.057678 475341.0 243.065201 229310.0 244.034363 121182.0 249.054291 579540.0 250.06218 151318.0 251.070419 1076893.0 252.04126 2565196.0 253.04924 2404058.0 253.079651 203057.0 255.064774 9365554.0 256.036743 504333.0 256.072632 2744956.0 257.044128 186641.0 263.033691 1559863.0 263.066864 307460.0 265.05014 695970.0 266.056549 3203407.0 267.064636 56175876.0 268.036469 2643863.0 268.072357 559946.0 269.043488 476972.0 270.052124 664048.0 271.062164 148543.0 271.095673 570736.0 279.063019 771206.0 280.037323 1492746.0 281.044403 4646995.0 281.079895 728859.0 283.05954 1669416.0 284.031128 12775011.0 284.067627 4177542.0 286.047394 1113103.0 294.050781 1298802.0 295.059509 51895572.0 297.075836 121528.0 297.957611 123681.0 298.046112 1935265.0 299.056244 181118.0 299.091675 622328.0 309.075714 740511.0 311.054352 26847380.0 312.062042 23338820.0 316.057434 399690.0 324.136841 173929.0 326.077179 217532.0 327.085571 97045512.0 383.148163 115715736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115047 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-butoxy-3-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OC INCHI=InChI=1S/C22H22O6/c1-4-5-10-27-18-8-6-14(11-19(18)25-2)12-20-21(23)16-13-15(22(24)26-3)7-9-17(16)28-20/h6-9,11-13H,4-5,10H2,1-3H3/b20-12+ INCHIAUX=BETRPSLREOEBMM-UDWIEESQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115047 SCANS=12613 55.420731 2306.0 56.38065 2322.0 65.681297 2370.0 82.394867 3331.0 86.68631 2639.0 106.540207 2660.0 118.126053 2438.0 133.02829 16125.0 134.036179 2592.0 136.199234 2921.0 140.99408 2439.0 147.579712 2551.0 148.051743 53116.0 151.037994 3531.0 165.018768 27568.0 168.056763 3986.0 179.033798 26396.0 197.488449 2647.0 211.07576 6523.0 223.038696 2973.0 239.07103 4671.0 253.347992 2751.0 255.064865 74177.0 266.057892 22479.0 267.064911 22427.0 268.072235 3064.0 279.065704 25629.0 282.051453 17020.0 283.059784 220428.0 285.03952 3088.0 294.052521 6102.0 295.059814 183467.0 297.075684 5301.0 298.083557 17092.0 300.062683 21742.0 309.075256 240333.0 310.046722 105666.0 311.054901 60224.0 314.792908 2910.0 325.07019 451339.0 326.078033 629595.0 327.085541 5472.0 382.140533 196216.0 382.280365 3174.0 383.147797 15786.0 438.947754 2697.0 490.130005 2731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115048 PEPMASS=174.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,4-dimethylhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c2ccccc12 INCHI=InChI=1S/C11H11NO/c1-8-7-11(13)12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3 INCHIAUX=CEONKCOBRZOYJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115048 SCANS=12614 54.91687 2849.0 72.081047 19272.0 84.959793 4175.0 89.940086 4467.0 90.903793 3066.0 91.05426 6854.0 92.37709 3306.0 103.05349 3062.0 105.069893 13741.0 106.06485 7384.0 107.950493 3668.0 115.054268 36933.0 116.049141 19912.0 117.057411 52410.0 118.065102 79217.0 122.01973 4517.0 125.960098 3206.0 128.06192 11790.0 129.069778 117044.0 130.065033 178125.0 130.966431 13068.0 131.072906 308698.0 132.044357 90522.0 132.055664 3962.0 132.080734 214511.0 132.932907 3055.0 140.049408 4347.0 142.065109 49489.0 144.080765 38497.0 145.088104 11096.0 146.060318 65213.0 146.09639 365562.0 148.977524 24265.0 150.973328 5058.0 151.017593 3996.0 156.080826 100991.0 159.06778 413531.0 160.075455 33500.0 171.992172 3649.0 172.00856 3660.0 173.084534 3615.0 174.091309 10868938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115049 PEPMASS=196.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,4-dimethylhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c2ccccc12 INCHI=InChI=1S/C11H11NO/c1-8-7-11(13)12(2)10-6-4-3-5-9(8)10/h3-7H,1-2H3 INCHIAUX=CEONKCOBRZOYJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115049 SCANS=12615 51.94054 13427.0 53.37775 1969.0 61.773571 2228.0 67.935417 4850.0 72.937553 30792.0 82.396217 2012.0 83.217133 2024.0 83.930321 16750.0 84.938026 2932.0 84.960167 2228.0 90.947891 9756.0 96.099037 1963.0 101.940536 3766.0 102.94799 11078.0 104.20356 2554.0 113.963707 65144.0 117.935532 8293.0 118.943207 11774.0 119.518333 1909.0 119.95108 13949.0 125.963799 15091.0 131.951172 10103.0 131.974197 18246.0 140.951279 13043.0 142.967377 3464.0 143.974609 3814.0 149.961304 14195.0 153.960098 3271.0 154.990891 8473.0 155.974594 9100.0 169.10524 2123.0 170.462402 2481.0 172.977524 20573.0 178.990356 3786.0 190.987015 2842.0 192.753876 1984.0 196.073318 46501.0 196.092102 3526.0 214.677597 2162.0 221.005966 2046.0 278.421967 2262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115050 PEPMASS=464.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115050 SCANS=12616 53.002819 340831.0 55.018559 174696.0 55.05481 470770.0 56.050011 3540562.0 57.05793 88798.0 58.065681 1449917.0 59.049702 413684.0 59.967049 81296.0 60.529961 83876.0 61.734451 86458.0 65.039093 1876913.0 66.046753 169269.0 68.049927 307123.0 69.070541 451374.0 70.065567 3419287.0 71.086212 160396.0 74.060661 164954.0 74.096428 84432.0 74.606407 79429.0 79.054604 1716700.0 79.059517 124915.0 81.034058 77614.0 81.057693 104124.0 81.070183 2135322.0 82.387253 82844.0 83.013107 935012.0 83.073051 90404.0 86.096947 135093.0 91.054527 160547.0 93.033691 1195911.0 94.065369 111615.0 95.012283 139788.0 95.04892 90043.0 96.081047 1130327.0 98.096611 59063368.0 107.049393 387060.0 109.028633 660845.0 109.045082 100086.0 111.043793 143601.0 114.091492 2552082.0 116.107132 73402632.0 116.431648 114202.0 118.041512 146532.0 121.028633 1826314.0 123.00563 314675.0 131.012924 2038856.0 131.049362 1827221.0 133.028595 117473.0 133.04483 139640.0 135.044159 2982539.0 135.055603 97519.0 146.054108 94139.0 148.052155 122009.0 149.023514 20038882.0 151.035919 811367.0 153.03479 376162.0 153.06987 114568.0 158.036636 131050.0 165.070114 317209.0 167.034012 20787964.0 171.041611 970727.0 175.036682 466875.0 176.063354 106242.0 177.055634 79673.0 177.070084 630595.0 178.078079 433633.0 179.031357 107916.0 179.086594 178305.0 181.047867 411948.0 181.065445 947490.0 182.072388 87744.0 183.060349 160095.0 185.020569 102378.0 189.070633 348541.0 194.073639 125923.0 195.080643 495538.0 196.068298 393980.0 196.08905 494899.0 197.059769 112106.0 197.07663 1009150.0 199.036758 5927800.0 199.05574 536308.0 203.031265 636191.0 205.046051 93921.0 205.065109 2364501.0 206.073395 504887.0 207.024872 119880.0 207.060684 281238.0 207.080902 451652.0 209.059387 590892.0 209.077896 275429.0 211.055679 140355.0 211.075806 143720.0 213.07193 143406.0 221.060059 2945568.0 223.054214 113981.0 223.075607 441294.0 224.082977 1852000.0 224.105667 112677.0 225.071045 2104859.0 227.031128 368921.0 227.050858 430403.0 230.053802 427926.0 231.026291 335213.0 231.063187 131787.0 233.059723 1324927.0 234.067551 627476.0 235.076462 751781.0 237.053604 1711914.0 238.042496 334482.0 239.050049 439133.0 245.078796 560445.0 247.487411 89616.0 249.054169 406512.0 250.06073 135634.0 251.070419 3991775.0 252.079376 1587951.0 253.066086 3784970.0 255.041611 816537.0 258.049408 454655.0 259.056641 115106.0 261.054474 2103519.0 262.061829 533391.0 263.071991 150710.0 265.049622 1102457.0 267.045288 423572.0 273.071228 1221987.0 278.055573 109074.0 279.065796 700343.0 280.073425 3893417.0 281.060791 4193742.0 283.056427 475663.0 286.043884 442119.0 289.047028 10920246.0 290.05484 7003943.0 292.563446 84322.0 293.079224 574617.0 301.031403 149342.0 301.066589 3109686.0 303.06308 468792.0 306.049927 315580.0 309.055237 2909370.0 314.038452 807539.0 316.05542 99761.0 317.041046 1066083.0 318.049744 32576840.0 319.056976 718259.0 321.035858 128041.0 321.07251 803210.0 329.064392 172718.0 338.038269 173626.0 349.067932 40343584.0 350.04184 349695.0 351.084747 425176.0 390.095795 132797.0 464.167816 110056480.0 466.766479 90933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115051 PEPMASS=464.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115051 SCANS=12617 53.002682 337680.0 53.131592 76808.0 54.034451 79727.0 55.01825 335733.0 55.054661 359006.0 56.049931 4398592.0 57.839199 79149.0 58.065559 1629976.0 59.04958 628376.0 65.038979 2233343.0 66.046738 204030.0 68.049728 370392.0 69.070168 425509.0 70.065437 3696415.0 74.060333 195430.0 79.054428 1729264.0 81.033768 160246.0 81.057579 81745.0 81.070068 2551966.0 83.013023 838161.0 86.096382 153639.0 93.033539 1254578.0 94.065102 187488.0 95.012154 142624.0 96.080742 1058345.0 98.096428 67755328.0 107.04892 156130.0 109.028664 701424.0 114.091263 2918571.0 115.783653 82254.0 116.106903 86159952.0 118.04084 401638.0 119.049423 92444.0 121.019569 119312.0 121.02845 2228705.0 123.004913 429796.0 131.012497 2502404.0 131.049057 1908430.0 132.057159 102180.0 133.044327 127537.0 135.043854 2631891.0 145.026947 189854.0 147.044083 89802.0 148.051392 421884.0 149.023209 29878508.0 150.031235 112690.0 151.035675 954037.0 153.034317 451602.0 153.069305 99010.0 155.030304 103558.0 157.963486 109613.0 165.070145 185699.0 167.033661 17143432.0 168.056274 129637.0 171.041946 973143.0 171.058167 136116.0 175.036652 769968.0 176.062515 126870.0 177.069351 767658.0 178.076736 541167.0 179.029999 204030.0 179.085312 411102.0 180.03743 140418.0 181.046616 414590.0 181.064316 747909.0 182.07135 100764.0 183.059967 387254.0 189.068283 336043.0 193.064224 133628.0 195.079941 168383.0 196.068573 271222.0 196.087616 352470.0 197.058853 132884.0 197.076096 1266531.0 199.036392 7115243.0 199.054871 520850.0 203.030838 769787.0 205.044952 154266.0 205.064636 2677540.0 206.072586 577734.0 207.060486 366938.0 207.080536 477180.0 209.057678 590251.0 209.077286 323383.0 210.047592 162498.0 211.055038 184956.0 213.013657 124586.0 217.045914 148873.0 220.049225 89942.0 221.059296 3115719.0 222.066452 141784.0 223.054245 145992.0 223.075287 355277.0 224.083191 2115395.0 225.048141 100171.0 225.070969 2660327.0 227.02948 417072.0 227.049744 568030.0 227.069778 157179.0 230.053772 407294.0 231.025757 346509.0 231.059814 131207.0 233.059906 1552420.0 234.067734 891547.0 235.076355 813644.0 235.09903 106892.0 236.062698 183177.0 237.053146 2385711.0 238.040588 456955.0 238.06398 157952.0 239.049744 463554.0 245.078278 631070.0 247.055832 119490.0 249.053986 324741.0 250.061127 436098.0 251.06987 4794323.0 252.079117 1782522.0 253.065811 4188486.0 254.073563 128841.0 255.041077 996129.0 258.049072 643560.0 261.054016 2600360.0 262.061676 651920.0 263.07016 190442.0 265.049133 1381803.0 265.080048 160750.0 267.044189 455281.0 273.071533 1300212.0 278.05423 140284.0 279.065704 720992.0 280.072815 4858814.0 281.060242 4769012.0 281.094727 175976.0 282.068512 196677.0 283.056458 396831.0 284.063416 97386.0 286.041931 620472.0 289.046631 13206494.0 290.054413 8098751.0 293.078094 691561.0 297.056274 101306.0 301.03302 183066.0 301.066223 3639773.0 303.062317 449198.0 306.04834 504940.0 309.054901 3447595.0 314.038269 718376.0 317.041504 1377588.0 318.049286 38474708.0 319.056885 1049959.0 321.034821 154855.0 321.070648 745690.0 329.060822 438045.0 332.065857 102739.0 334.046143 137959.0 338.03952 128213.0 348.061371 125563.0 349.067413 47258568.0 350.041107 347737.0 351.085236 623625.0 390.093262 495386.0 464.167175 147556496.0 466.766083 114328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115052 PEPMASS=462.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115052 SCANS=12618 52.046909 2614.0 56.685879 2135.0 73.959373 2796.0 104.294449 3379.0 151.337952 2399.0 153.845596 2266.0 264.044189 2899.0 265.049835 5745.0 279.06662 4108.0 305.043671 3552.0 333.038361 12319.0 348.06012 4383.0 380.051605 16067.0 383.97052 2810.0 462.153473 124028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115053 PEPMASS=462.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115053 SCANS=12619 68.995323 42376.0 82.40773 3944.0 85.776558 2981.0 92.388107 3698.0 106.144897 2867.0 108.021667 4852.0 108.990623 6377.0 118.526382 2816.0 118.667824 3903.0 123.008568 12446.0 130.065643 2964.0 136.016403 58662.0 159.784088 2916.0 160.004196 4008.0 185.021912 111898.0 199.475861 3120.0 210.13298 10104.0 221.060669 4126.0 223.04007 4330.0 227.032593 5144.0 231.043594 3326.0 232.052841 11854.0 235.038651 13106.0 237.035278 10449.0 237.058167 5513.0 241.012421 12997.0 245.02536 4525.0 247.039215 4133.0 248.047607 13602.0 249.033005 9417.0 249.059204 5269.0 250.026245 20304.0 251.034927 13870.0 251.071808 12855.0 255.046783 4344.0 257.042053 26453.0 259.038635 16346.0 260.047882 18311.0 261.053497 56591.0 263.032928 23669.0 264.042664 63374.0 264.982697 3837.0 265.051758 155059.0 269.043091 28453.0 269.619812 3358.0 271.056366 2991.0 272.045715 5075.0 275.053253 3035.0 277.033081 2498.0 277.049774 3186.0 279.066559 141487.0 282.050568 3734.0 283.040985 6553.0 285.037903 17664.0 287.033295 16748.0 288.041962 5290.0 289.04837 47004.0 291.064972 13348.0 293.025726 40924.0 295.04071 5192.0 296.032837 14352.0 297.03717 38903.0 299.052795 5229.0 304.072235 3669.0 305.042938 88440.0 307.042084 4391.0 313.032288 31016.0 315.026093 31197.0 316.035614 5668.0 317.042328 59252.0 319.059235 23220.0 333.037994 254512.0 346.033569 10075.0 347.053314 63723.0 348.061035 70378.0 349.068176 19229.0 378.133759 4679.0 380.051025 325259.0 388.0802 16895.0 404.069489 3740.0 462.153473 1952059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115054 PEPMASS=486.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115054 SCANS=12620 61.20697 3300.0 82.400787 4191.0 92.381683 3598.0 92.930328 2621.0 98.662903 2984.0 150.379654 3250.0 163.264923 3236.0 218.570297 3289.0 227.539505 3484.0 371.049896 3874696.0 389.060394 40665.0 412.07724 60687.0 486.151611 32441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115055 PEPMASS=486.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(triflu oromethyl)chromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O INCHI=InChI=1S/C24H24F3NO5/c1-13-10-28(11-14(2)32-13)12-17-18(29)9-8-16-21(30)20(15-6-4-5-7-19(15)31-3)23(24(25,26)27)33-22(16)17/h4-9,13-14,29H,10-12H2,1-3H3 INCHIAUX=ODCIVOAMSKNJQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115055 SCANS=12621 50.800812 2592.0 59.946579 2559.0 92.377533 2844.0 164.267105 2743.0 165.449249 2773.0 170.291779 2508.0 192.370361 2995.0 307.323578 3304.0 371.049591 1659042.0 412.076111 75021.0 486.148773 12186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115056 PEPMASS=341.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-(2,3,3-trimethyl(2,3,4-trihydroisoquinolylidene))acetamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C INCHI=InChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)/b18-12- INCHIAUX=LDCABCUQAIBQFL-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115056 SCANS=12622 56.049969 141102.0 58.02919 27047.0 58.06551 8440.0 59.86079 4397.0 69.03376 5511.0 69.070297 6114.0 79.05452 7424.0 82.147171 4495.0 86.128532 4497.0 91.054337 162788.0 93.057564 68898.0 98.999672 32166.0 103.054337 59671.0 105.069763 28536.0 115.054138 349028.0 116.049408 25844.0 116.061943 20507.0 117.069794 491047.0 118.064812 8183.0 119.085213 5874.0 125.015648 5553.0 126.010498 692458.0 128.026154 215628.0 128.061951 554191.0 129.069809 1186559.0 130.065079 189953.0 130.07637 10111.0 131.049423 10018.0 131.072998 219402.0 131.085419 490544.0 132.080429 11691.0 136.216415 4741.0 141.057312 11956.0 141.069778 232023.0 142.077667 948250.0 143.050827 8690.0 143.073639 89140.0 143.085449 1645436.0 144.08078 1829878.0 144.092361 92415.0 145.08876 1305387.0 145.101089 245377.0 146.096329 1349227.0 152.025772 24341.0 153.069595 56760.0 154.005341 199377.0 154.064209 7135.0 154.077881 27233.0 155.085464 3121977.0 156.080673 660201.0 157.088318 2326377.0 157.101318 1563421.0 158.096283 348141.0 158.10788 10295.0 159.067627 6572.0 159.080292 16402.0 159.10379 39611.0 159.116714 191282.0 160.075562 49759.0 160.11203 10347.0 161.061096 4951.0 165.070251 19238.0 167.037506 7465.0 167.085098 8505.0 169.076035 6118.0 170.095886 74235.0 171.069107 125175.0 171.104187 1721967.0 172.075882 269699.0 172.111938 8408898.0 172.697418 6742.0 173.096329 8937.0 173.119812 64772.0 174.091095 171002.0 181.088699 6953.0 183.080048 75272.0 184.074753 9782.0 185.096008 8090.0 186.127579 1282440.0 188.143188 1226752.0 190.123627 6911.0 196.11142 11748.0 197.107025 29540.0 198.09082 11166.0 199.098602 34425.0 209.047241 11008.0 214.122467 1397888.0 299.095459 73883.0 310.09845 54160.0 341.141022 13701592.0 342.77594 5719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115057 PEPMASS=363.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-(2,3,3-trimethyl(2,3,4-trihydroisoquinolylidene))acetamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C INCHI=InChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)/b18-12- INCHIAUX=LDCABCUQAIBQFL-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115057 SCANS=12623 78.617073 2520.0 82.405731 3123.0 92.382683 3263.0 137.332565 2189.0 137.430176 2217.0 140.924179 2409.0 149.024185 2703.0 152.213531 2110.0 162.239182 2272.0 174.518723 2440.0 214.81012 2756.0 243.220139 3019.0 293.132202 2603.0 363.123108 318195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115058 PEPMASS=375.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-(2,3,3-trimethyl(2,3,4-trihydroisoquinolylidene))acetamid e CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C INCHI=InChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)/b18-12- INCHIAUX=LDCABCUQAIBQFL-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115058 SCANS=12624 51.55938 2405.0 73.496223 2287.0 102.956993 4947.0 118.681534 2720.0 141.486359 2462.0 185.451401 2373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115059 PEPMASS=385.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-(2,3,3-trimethyl(2,3,4-trihydroisoquinolylidene))acetamid e CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C INCHI=InChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)/b18-12- INCHIAUX=LDCABCUQAIBQFL-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115059 SCANS=12625 66.755661 2902.0 92.397614 3167.0 112.985733 45095.0 160.140778 2195.0 180.973587 9309.0 248.960281 3172.0 313.469452 2344.0 339.127869 5709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115060 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115060 SCANS=12626 64.445686 13026.0 71.452499 9078.0 75.044357 13122.0 82.381111 9794.0 82.995422 15296.0 91.054367 124630.0 95.049156 565741.0 102.046173 16864.0 103.054062 66974.0 106.307373 9247.0 107.049248 76678.0 108.056877 55541.0 113.987839 10551.0 115.054077 342731.0 116.049606 114922.0 116.061943 16472.0 117.069656 109491.0 118.041054 14445.0 118.065117 18640.0 119.08567 16734.0 121.064697 55393.0 121.454071 12415.0 123.0439 1659317.0 124.052338 11406.0 127.040947 19748.0 128.049271 198616.0 129.057709 39214.0 129.070145 11326.0 130.065125 83197.0 131.049011 107011.0 131.073074 98798.0 132.056808 57695.0 132.081238 10318.0 133.0289 15575.0 133.064484 124352.0 135.043716 65014.0 136.051651 124729.0 138.067368 55395.0 139.075226 11536.0 140.049149 95873.0 141.057266 79990.0 142.065002 551760.0 143.0495 17197.0 143.072845 59204.0 144.044312 90010.0 144.057083 47594.0 144.08049 145346.0 145.06459 188934.0 146.05986 91763.0 146.072464 46747.0 147.043884 22910.0 147.080338 170437.0 148.051682 532079.0 148.07428 15027.0 149.059387 33343.0 151.075287 205009.0 154.064392 11660.0 155.036453 78184.0 155.060303 15869.0 155.073029 99069.0 156.044235 422752.0 157.052322 110420.0 157.088196 101705.0 158.059906 1019261.0 159.044617 16845.0 159.067688 582139.0 160.052414 109127.0 160.075684 205859.0 160.34787 9177.0 161.059448 233842.0 162.067596 108631.0 163.0755 40583.0 170.05983 621265.0 171.067734 10446932.0 172.040359 109807.0 172.075455 1060715.0 173.045609 15576.0 173.060257 19535.0 173.083633 14723.0 174.05336 152156.0 174.07074 93259.0 174.091187 278639.0 175.075378 749480.0 176.070297 50321.0 182.72612 10337.0 186.054794 973379.0 187.062546 2147475.0 188.070389 490600.0 189.078323 19303.0 190.085815 220787.0 202.08606 20469050.0 203.093674 1046566.0 204.065186 288986.0 220.075867 46299.0 220.111908 18784.0 221.083527 14059.0 223.099426 21817.0 224.106888 65783.0 227.094238 34340.0 234.09108 65879.0 235.099503 46255.0 236.10643 122420.0 237.079391 21940.0 238.086426 14606.0 239.092285 15191.0 240.101242 217526.0 241.109406 127809.0 243.111954 47405.0 247.099106 15798.0 248.070847 21924.0 248.106552 96663.0 249.082489 25150.0 249.114594 119737.0 250.085648 57647.0 250.120117 18122.0 251.093842 65386.0 252.071243 14806.0 252.101135 417813.0 254.11734 82506.0 262.085266 41885.0 263.093292 54173.0 264.101227 428770.0 265.110016 54589.0 266.081879 66185.0 266.116638 441313.0 267.088837 112048.0 267.124939 106555.0 268.131836 14966.0 277.108398 14529.0 278.080933 58514.0 278.117218 239149.0 279.089569 40791.0 279.126404 13433.0 280.096527 1182509.0 280.132294 71986.0 281.104065 353605.0 282.078308 26661.0 282.111786 496443.0 290.080475 11182.0 291.086914 12850.0 292.096252 206046.0 293.104126 36155.0 294.076019 99145.0 294.111633 863840.0 295.083466 98789.0 295.120422 92732.0 296.127502 4305367.0 306.110443 102532.0 307.120178 13991.0 308.091064 1163176.0 308.128296 324824.0 309.098816 715769.0 309.132263 23748.0 310.106628 1406719.0 311.113953 141305.0 322.106537 223904.0 323.115326 12843.0 324.122467 26727740.0 325.129425 480216.0 338.138336 10863.0 338.540405 11835.0 339.14325 12381.0 340.153656 40154492.0 341.78421 13360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115061 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115061 SCANS=12627 50.937859 4027.0 52.225842 4978.0 55.01841 5177.0 60.53252 4941.0 64.588516 5286.0 64.704483 5638.0 69.968536 4507.0 75.04451 6693.0 78.312393 5778.0 82.995323 7124.0 82.999947 5008.0 91.054283 73605.0 95.049133 292456.0 95.713493 4836.0 103.054291 31947.0 104.274872 5162.0 107.049088 24852.0 108.057083 23831.0 114.046669 6857.0 115.054039 155680.0 116.049438 45180.0 116.062187 12496.0 117.069763 62341.0 118.041397 6863.0 118.064911 9968.0 119.049057 5928.0 119.085373 6533.0 121.064293 37799.0 123.043869 772356.0 127.041443 19839.0 128.049423 96090.0 128.060684 7598.0 129.057266 7677.0 129.069824 6521.0 130.041382 5307.0 130.064774 38850.0 131.049042 46072.0 131.07312 52800.0 132.044357 6821.0 132.05687 27101.0 133.028137 21164.0 133.064636 59918.0 134.060837 4931.0 134.072449 7097.0 135.043701 33022.0 136.052094 51964.0 138.067505 25697.0 139.075439 6344.0 140.049271 46805.0 141.057266 27966.0 142.06488 296014.0 143.048721 9917.0 143.072845 33017.0 144.04425 52277.0 144.056061 9456.0 144.080627 74886.0 145.064575 87836.0 146.059769 44789.0 146.072601 32949.0 147.043869 7907.0 147.080429 99971.0 148.051636 261185.0 148.073975 8193.0 149.059433 8093.0 151.075165 97125.0 154.064011 8336.0 155.035721 41138.0 155.072861 37157.0 156.044189 245491.0 157.052338 59136.0 157.088226 49524.0 158.05986 539084.0 159.067703 297457.0 159.083282 5621.0 160.051956 54769.0 160.075333 110176.0 161.059799 110310.0 162.0672 58623.0 163.074875 34304.0 170.046829 5790.0 170.059677 323777.0 171.067657 5229357.0 172.03981 52401.0 172.075378 526195.0 173.060287 11004.0 173.083466 12061.0 174.053299 76491.0 174.067871 43639.0 174.091049 154914.0 175.075424 358683.0 176.069901 12033.0 183.067261 7755.0 186.054718 501251.0 187.062485 1083170.0 188.070221 269884.0 189.078873 6511.0 190.086136 102662.0 196.074692 5923.0 201.077194 18500.0 201.339462 5789.0 202.085983 10185584.0 202.836243 5873.0 203.093643 534639.0 204.065063 156518.0 209.083664 6671.0 218.079605 10366.0 220.075195 20255.0 220.112289 11446.0 223.098984 8865.0 224.106689 30738.0 227.093475 10872.0 233.082428 6715.0 233.120453 12436.0 234.090118 27272.0 235.099411 8892.0 236.106094 62896.0 237.078308 20495.0 238.08577 12419.0 240.101395 116053.0 241.109024 68192.0 243.111023 30866.0 247.09819 7888.0 248.06926 5377.0 248.106613 44361.0 249.07988 8619.0 249.114105 63511.0 250.085297 26848.0 250.12085 9902.0 251.093933 32503.0 252.101151 222776.0 253.110016 8346.0 254.117142 50240.0 260.106659 6763.0 262.085114 20161.0 263.093567 22337.0 264.101532 238392.0 265.077454 6481.0 265.10965 27164.0 266.082031 30331.0 266.116852 241353.0 267.088684 59800.0 267.124695 59311.0 268.097565 5131.0 268.130188 12197.0 277.109283 6255.0 278.08136 20591.0 278.115662 120750.0 279.088715 20214.0 279.12442 6416.0 280.096436 622867.0 280.130493 30943.0 281.103882 169040.0 282.076996 9028.0 282.111938 262229.0 291.088715 9295.0 292.095978 105239.0 293.103546 10020.0 294.075531 56653.0 294.11142 440790.0 295.082886 55641.0 295.119385 32820.0 296.127441 2289217.0 297.132904 8031.0 306.110931 52682.0 307.118896 7570.0 308.090942 586270.0 308.128113 143898.0 309.098663 361547.0 309.134644 15929.0 310.106598 689298.0 311.114227 84348.0 315.739929 6035.0 322.106476 131348.0 322.605042 6860.0 324.122375 13551086.0 325.129181 239737.0 338.136444 9846.0 338.525421 8609.0 340.153564 19107738.0 341.791931 8918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115062 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115062 SCANS=12628 55.688122 4008.0 67.132393 3989.0 77.181419 3616.0 91.054176 21102.0 92.375397 4066.0 95.04921 112190.0 103.054283 9049.0 107.048897 6999.0 108.056953 5115.0 115.054047 61082.0 116.049362 16895.0 117.069878 18371.0 118.065277 9042.0 121.06411 15820.0 123.043922 289298.0 127.041809 4850.0 128.049103 33834.0 129.056671 5238.0 130.064957 14784.0 131.049057 19199.0 131.072739 20046.0 132.056656 13779.0 133.028381 4702.0 133.064651 25913.0 135.043625 14423.0 136.051956 19672.0 138.067368 6970.0 140.049423 8608.0 141.057465 8087.0 142.064941 93480.0 143.073212 4465.0 144.044632 16495.0 144.080841 26027.0 145.064514 28101.0 146.059647 20954.0 146.072464 7889.0 147.043671 4295.0 147.080231 24313.0 148.051758 93355.0 151.075226 36704.0 155.036453 16139.0 155.072433 15370.0 156.044098 78733.0 157.052368 16110.0 157.088486 19089.0 158.059891 199602.0 159.06778 104196.0 160.051361 16714.0 160.075302 37350.0 161.05986 34131.0 162.067398 21682.0 163.075455 6987.0 170.059601 109118.0 171.067734 1836984.0 172.038986 25651.0 172.075439 181603.0 174.053131 31597.0 174.068497 13183.0 174.091293 51144.0 175.075485 131879.0 176.069962 6581.0 185.382523 5469.0 186.054764 185926.0 187.062515 374594.0 188.070435 97208.0 190.085876 41468.0 201.078094 4850.0 202.086075 3621674.0 203.093811 175645.0 203.115021 6915.0 204.065475 58768.0 218.079056 4471.0 221.082169 4602.0 224.106934 5303.0 227.092621 5970.0 234.09021 8415.0 236.106339 22078.0 240.101715 42842.0 241.110107 31771.0 248.07373 3511.0 248.105499 21062.0 249.114044 22730.0 250.085495 7440.0 251.092468 5796.0 252.101273 92750.0 254.11702 18581.0 262.085693 8383.0 263.093292 5948.0 264.102051 78698.0 265.10907 5722.0 266.08374 15465.0 266.116516 85335.0 267.088226 26663.0 267.12439 16598.0 268.130157 4397.0 278.080505 16641.0 278.117371 47821.0 280.096619 226582.0 280.133026 13889.0 281.10434 58501.0 282.112 84636.0 290.695679 3815.0 292.095001 36224.0 294.075409 27514.0 294.111176 159238.0 295.082611 16751.0 295.118652 15654.0 296.127533 813548.0 306.110687 20763.0 308.090546 228902.0 308.128204 68755.0 309.098785 144507.0 309.138184 9427.0 310.106689 253402.0 311.114746 29855.0 322.107178 45494.0 324.122467 5154698.0 325.129883 80225.0 340.153717 7033565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115063 PEPMASS=362.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115063 SCANS=12629 53.325581 2372.0 56.363659 2308.0 118.64016 2962.0 124.023117 2740.0 156.431381 2273.0 179.664856 2608.0 209.52742 2692.0 209.54628 3057.0 268.893158 2477.0 310.915253 3354.0 320.899811 5234.0 338.90979 13491.0 362.135529 411485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115064 PEPMASS=362.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115064 SCANS=12630 50.995529 2317.0 53.64381 2183.0 59.41964 1975.0 64.835342 2428.0 68.34111 2565.0 82.38736 2779.0 95.20504 2209.0 104.271767 3125.0 148.164734 2189.0 197.309891 2207.0 209.47554 4199.0 258.651947 2733.0 258.708771 2260.0 294.919952 3107.0 310.915741 2649.0 320.899445 3464.0 338.909424 11804.0 362.135529 380125.0 374.949554 2130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115065 PEPMASS=362.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=papaverine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3 INCHIAUX=XQYZDYMELSJDRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115065 SCANS=12631 54.167229 2479.0 72.824677 2178.0 75.583427 2475.0 92.38134 2360.0 118.406593 2474.0 136.209793 2967.0 167.016495 2756.0 197.80481 2334.0 249.303833 2239.0 272.358215 2521.0 310.915466 2911.0 338.910522 4887.0 362.135925 182288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115066 PEPMASS=306.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]carb oxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1nnc(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C14H15N3O3S/c1-14(2,3)12-16-17-13(21-12)15-11(18)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,15,17,18) INCHIAUX=AFFWKBQQXVTAPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115066 SCANS=12632 50.015671 53119.0 51.023258 44425.0 53.002609 547555.0 55.018299 914333.0 57.07029 336615.0 59.601101 35056.0 63.023781 172522.0 65.03891 4119152.0 67.018066 393657.0 67.021378 29030.0 68.997414 3521848.0 69.033783 238930.0 71.01313 368991.0 84.081062 94836.0 91.017998 68157.0 95.012772 3156317.0 109.028641 358125.0 110.87513 36469.0 121.028526 251880.0 123.008034 47091.0 125.023003 1000966.0 127.991219 220059.0 134.012817 47948.0 137.022888 328576.0 139.038635 542288.0 148.040863 42935.0 148.55249 65664.0 149.023163 167592368.0 149.496475 52355.0 159.058548 204118.0 164.034561 63752.0 184.053421 772050.0 306.089905 55741968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115067 PEPMASS=328.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]carb oxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1nnc(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C14H15N3O3S/c1-14(2,3)12-16-17-13(21-12)15-11(18)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,15,17,18) INCHIAUX=AFFWKBQQXVTAPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115067 SCANS=12633 53.81966 2390.0 75.620148 2273.0 78.727043 2572.0 84.960091 2693.0 85.772278 2139.0 85.949059 2185.0 104.28067 2898.0 121.284851 2797.0 137.049927 2605.0 146.63002 2422.0 188.415878 2879.0 296.980927 2563.0 328.071777 1318785.0 328.210754 38196.0 338.785248 2575.0 346.081268 5680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115068 PEPMASS=304.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]carb oxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1nnc(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C14H15N3O3S/c1-14(2,3)12-16-17-13(21-12)15-11(18)8-4-5-9-10(6-8)20-7-19-9/h4-6H,7H2,1-3H3,(H,15,17,18) INCHIAUX=AFFWKBQQXVTAPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115068 SCANS=12634 55.7453 2776.0 57.975281 10030.0 93.034569 111436.0 97.462097 2462.0 118.029961 78650.0 121.029678 32937.0 136.216522 2718.0 146.024902 5591.0 146.653061 2342.0 160.027832 5537.0 161.035828 126450.0 178.890579 2640.0 187.015701 4213.0 189.030777 998122.0 227.957199 2329.0 260.04837 2845.0 266.971741 2417.0 281.131134 2523.0 304.076263 791064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115069 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2ccccc2o1 INCHI=InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3 INCHIAUX=YEHDMSUNJUONMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115069 SCANS=12635 53.88274 3551.0 60.53545 4338.0 63.148972 3675.0 64.03141 5845.0 65.038872 14091.0 67.054359 4958.0 72.078842 3659.0 79.054398 8936.0 87.662727 3655.0 90.046219 5092.0 91.054527 28987.0 92.025711 187189.0 92.032173 7421.0 92.372459 4104.0 93.033257 5449.0 93.186546 3939.0 95.048981 19420.0 95.085167 4715.0 98.984207 9180.0 103.053917 7872.0 105.033279 13759.0 105.069763 165853.0 107.049347 8351.0 111.044151 4246.0 111.10479 4628.0 115.054024 23594.0 118.041183 2687284.0 118.649849 5268.0 120.020477 580525.0 121.028267 755804.0 131.048996 19616.0 133.02829 19777.0 133.064499 23699.0 135.043839 18548.0 138.031036 840731.0 142.077515 8539.0 145.028397 18812.0 147.043182 4554.0 165.06958 19171.0 166.07692 6155.0 177.068649 5995.0 181.063858 65790.0 182.072098 25108.0 184.049133 4909.0 194.072586 25981.0 196.051315 14758.0 209.059814 29876.0 210.0672 1420059.0 220.051498 5927.0 221.059372 2472900.0 223.076416 15058.0 225.091034 84215.0 237.05423 1750958.0 238.061966 5390548.0 248.041046 4617.0 253.085388 11818850.0 254.12764 5870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115070 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2ccccc2o1 INCHI=InChI=1S/C16H12O3/c1-18-14-8-4-3-7-12(14)16-10-13(17)11-6-2-5-9-15(11)19-16/h2-10H,1H3 INCHIAUX=YEHDMSUNJUONMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115070 SCANS=12636 50.406952 2305.0 70.747978 2190.0 84.959534 3271.0 104.305969 2435.0 108.272522 2820.0 110.318703 1965.0 116.665527 2260.0 118.65387 2968.0 157.964554 2703.0 168.033783 2450.0 172.371597 2093.0 180.969299 1980.0 210.950623 3164.0 215.233047 2192.0 222.373383 2191.0 232.358398 2533.0 275.067383 445938.0 275.161041 12263.0 275.197174 3982.0 291.464661 2242.0 292.905243 2707.0 293.078339 10103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115071 PEPMASS=290.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(methylethyl)pyrazol-4-yl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cnn(C(C)C)c2)cc1OC INCHI=InChI=1S/C15H19N3O3/c1-10(2)18-9-12(8-16-18)17-15(19)11-5-6-13(20-3)14(7-11)21-4/h5-10H,1-4H3,(H,17,19) INCHIAUX=SHUOKCBLSKVCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115071 SCANS=12637 53.03907 19106.0 55.02956 4973.0 65.038933 3512.0 66.046722 11327.0 68.997398 6915.0 77.038857 4876.0 79.018517 3919.0 79.05452 63538.0 81.033707 4228.0 81.069992 13734.0 82.040298 83596.0 83.048889 3039.0 84.959648 4261.0 92.379082 3450.0 94.041382 23311.0 95.049316 3899.0 98.036079 12164.0 104.290337 3000.0 107.048897 24884.0 108.056923 5027.0 109.028473 31138.0 109.065018 39233.0 110.034897 179878.0 111.007668 14375.0 121.027473 3574.0 122.036247 54169.0 124.051941 308682.0 124.086693 12023.0 126.031174 40627.0 137.059845 3385.0 139.075317 156197.0 141.054535 12787.0 148.038467 5453.0 149.466354 3286.0 151.039078 26671.0 152.081833 4378.0 154.026001 5267.0 155.070145 64887.0 165.054596 3454251.0 176.070419 89467.0 185.405029 3294.0 194.986618 3184.0 203.044388 4475.0 203.081329 5843.0 204.076782 11983.0 230.09227 17739.0 231.076035 6297.0 232.070724 6140.0 248.102753 703116.0 249.087112 36346.0 290.149567 1520806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115072 PEPMASS=312.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(methylethyl)pyrazol-4-yl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cnn(C(C)C)c2)cc1OC INCHI=InChI=1S/C15H19N3O3/c1-10(2)18-9-12(8-16-18)17-15(19)11-5-6-13(20-3)14(7-11)21-4/h5-10H,1-4H3,(H,17,19) INCHIAUX=SHUOKCBLSKVCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115072 SCANS=12638 56.43964 2491.0 65.795807 2460.0 72.761597 2255.0 84.959679 5745.0 107.624893 2361.0 140.397415 2433.0 140.822922 2352.0 142.510056 2599.0 260.93338 9836.0 288.926331 17162.0 312.131531 774194.0 330.140625 19049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115073 PEPMASS=324.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(methylethyl)pyrazol-4-yl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cnn(C(C)C)c2)cc1OC INCHI=InChI=1S/C15H19N3O3/c1-10(2)18-9-12(8-16-18)17-15(19)11-5-6-13(20-3)14(7-11)21-4/h5-10H,1-4H3,(H,17,19) INCHIAUX=SHUOKCBLSKVCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115073 SCANS=12639 92.407219 2713.0 108.914574 2315.0 150.054382 2160.0 209.791428 3872.0 209.813141 3052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115074 PEPMASS=288.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(methylethyl)pyrazol-4-yl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cnn(C(C)C)c2)cc1OC INCHI=InChI=1S/C15H19N3O3/c1-10(2)18-9-12(8-16-18)17-15(19)11-5-6-13(20-3)14(7-11)21-4/h5-10H,1-4H3,(H,17,19) INCHIAUX=SHUOKCBLSKVCNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115074 SCANS=12640 58.216759 2056.0 60.667042 2109.0 61.532509 2042.0 67.018547 16329.0 73.624924 2195.0 81.03434 3745.0 92.604279 2317.0 95.013763 11316.0 105.022186 27707.0 107.013702 9611.0 108.020218 18641.0 111.00872 3194.0 118.688011 2409.0 123.008797 37538.0 125.024384 3097.0 137.023712 3238.0 138.031891 4138.0 145.973236 2100.0 149.903427 2497.0 158.013901 3217.0 171.043961 14936.0 177.282364 2100.0 215.03273 3053.0 230.094223 2809.0 243.063354 3039.0 245.080704 3842.0 257.08139 5177.0 258.088287 98070.0 272.104553 10910.0 273.111633 20654.0 288.135284 206005.0 309.596588 2316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115075 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-12(14(9-10)21-2)17-16(19)15(18)11-5-3-4-6-13(11)22-17/h3-9,19H,1-2H3 INCHIAUX=NAIAWYFLUAEJDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115075 SCANS=12641 51.023659 7739.0 53.039181 21417.0 65.03907 60019.0 68.997742 7202.0 77.039093 7608.0 78.046829 24803.0 79.018219 5443.0 79.054588 129339.0 81.033684 7717.0 81.070503 26092.0 91.054451 157966.0 93.033569 28755.0 94.041496 15362.0 95.049171 64111.0 98.036102 5697.0 103.053467 3559.0 105.033546 679700.0 106.041649 5772.0 107.012444 8873.0 107.049179 1148907.0 108.056938 37835.0 109.064873 294604.0 111.044113 8325.0 118.645378 4264.0 119.049698 3889.0 121.028511 1719541.0 121.064774 157463.0 122.036369 31345.0 123.043983 6680.0 125.060028 16666.0 131.048843 4324.0 133.028488 720548.0 134.03627 32106.0 135.04451 27889.0 135.055328 5912.0 136.052002 20493.0 137.059845 2738935.0 138.067566 466595.0 138.080658 5003.0 139.002319 15289.0 139.075562 27042.0 147.043381 5785.0 149.023956 15420.0 149.059341 41329.0 151.039108 159017.0 151.075317 203133.0 151.088821 8016.0 152.062012 22280.0 153.070404 4876.0 161.023865 4021.0 161.059799 7496.0 163.04039 4788.0 164.047073 74791.0 165.054764 716080.0 168.041199 15215.0 168.05719 42061.0 169.064209 5640.0 178.061371 14067.0 179.07019 5533.0 180.057022 28870.0 181.064941 18397.0 182.071884 6767.0 183.080521 19408.0 184.050674 5073.0 185.059204 8272.0 190.025955 14134.0 195.046722 4037.0 195.080933 56947.0 196.051773 74196.0 197.060059 34144.0 199.075485 5159.0 200.082703 28003.0 205.049103 8464.0 208.034576 56441.0 208.052994 13314.0 208.669403 4844.0 208.689484 6615.0 209.059555 4875.0 210.06752 14731.0 211.075317 211010.0 212.046219 8402.0 212.084045 12255.0 213.054657 34948.0 213.09169 8103.0 215.10675 23041.0 223.038742 15095.0 223.074783 14491.0 224.046463 24881.0 225.054276 35830.0 225.090683 14958.0 227.071198 58149.0 228.078003 14226.0 237.052551 5137.0 238.061203 13908.0 239.070053 363812.0 240.076797 29808.0 240.749863 4004.0 241.049393 160811.0 243.10141 291972.0 251.033249 22862.0 252.041367 71233.0 253.054047 8230.0 253.085709 35452.0 255.065002 436389.0 256.072723 71987.0 266.057587 50938.0 267.065002 2071694.0 269.04361 21677.0 270.088715 94776.0 271.059692 13795.0 271.095856 27319.0 281.081116 5704.0 283.058624 34960.0 284.039764 5800.0 284.067444 202718.0 299.090942 6320848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115076 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-12(14(9-10)21-2)17-16(19)15(18)11-5-3-4-6-13(11)22-17/h3-9,19H,1-2H3 INCHIAUX=NAIAWYFLUAEJDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115076 SCANS=12642 58.168362 3312.0 66.737167 3604.0 92.372818 3488.0 104.21814 2396.0 104.277733 3654.0 106.564583 2390.0 111.407494 2594.0 152.494461 2721.0 261.184265 2488.0 269.043457 2780.0 287.021912 9363.0 306.051239 3821.0 315.01651 5044.0 316.025116 16105.0 320.06543 3136.0 321.072937 2792587.0 334.032288 3246.0 339.083038 12376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115077 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Aconitine, 95% CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19?,20-,21+,22?,23+,24+,25?,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-DIOAZWHVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115077 SCANS=12643 50.01553 27022.0 51.02367 27555.0 53.039131 43191.0 53.164631 5714.0 55.018219 142328.0 55.054611 30487.0 56.049858 289326.0 57.03376 7453.0 58.065521 1599076.0 59.049541 103175.0 60.044781 7595.0 61.028809 15271.0 65.038788 53244.0 67.054489 120953.0 68.049767 30702.0 68.997414 41695.0 69.033684 48674.0 70.065292 49155.0 70.078644 6439.0 71.049423 259730.0 72.081009 198771.0 73.979874 7051.0 74.060257 13958.0 75.044273 545010.0 77.038643 212258.0 79.054428 360450.0 79.059677 8972.0 80.049713 69596.0 81.03363 245698.0 81.057808 11567.0 81.070007 214476.0 82.065231 198517.0 83.049423 13332.0 84.044441 11207.0 84.080849 178628.0 85.028473 291046.0 85.064873 76838.0 86.060013 66843.0 86.096458 8844.0 87.044067 85764.0 88.075752 118323.0 89.059464 10380.0 91.054207 598422.0 92.4133 7629.0 93.033501 27050.0 93.057266 35946.0 93.070007 86854.0 94.041183 30004.0 94.065063 106392.0 95.049072 655397.0 95.072762 9916.0 96.08065 122414.0 97.027946 14367.0 97.064651 100529.0 98.060051 53920.0 98.096169 71664.0 99.044052 27684.0 100.075607 33260.0 101.059738 46550.0 101.083328 9399.0 102.091118 122390.0 103.054008 103801.0 105.033333 16660994.0 105.069397 318996.0 106.064636 70119.0 107.048943 187791.0 107.085258 9880.0 108.080566 446617.0 109.027977 8162.0 109.064598 307516.0 109.088203 15777.0 110.060043 45367.0 110.096207 363044.0 111.043983 46387.0 111.080208 695971.0 112.075447 189434.0 112.11187 14820.0 113.083359 172158.0 114.091217 90600.0 115.053963 180434.0 115.075073 37799.0 116.06221 48117.0 116.070107 10035.0 117.057419 31769.0 117.069603 528119.0 118.065086 68626.0 118.077477 39569.0 119.04879 123955.0 119.074951 9713.0 119.085167 103241.0 120.080452 51463.0 120.090103 7486.0 121.028122 10924.0 121.06456 231934.0 121.088173 99360.0 122.06002 7911.0 122.096107 366434.0 123.043922 93835.0 123.068237 10101.0 123.080269 51784.0 123.103889 8016.0 124.075249 79671.0 124.112228 9980.0 125.059311 30111.0 125.083443 35939.0 126.091347 36143.0 127.098557 6838.0 128.061676 199640.0 128.106598 28150.0 129.06958 611494.0 130.065018 54340.0 130.077499 31354.0 131.04892 88460.0 131.07309 43565.0 131.085159 464952.0 131.09642 13032.0 132.056839 7701.0 132.08075 82604.0 133.028214 117865.0 133.054001 10729.0 133.064636 105754.0 133.089432 8421.0 133.100861 15605.0 134.03569 6723.0 134.059708 40232.0 134.071625 11603.0 134.096161 260419.0 135.043823 110641.0 135.08017 155037.0 135.10434 36272.0 136.076126 64097.0 136.085983 6915.0 136.111572 76371.0 137.059525 166890.0 137.083038 9140.0 138.090958 127712.0 139.038712 12545.0 139.075302 24652.0 140.106766 171405.0 141.069733 285933.0 141.090775 40862.0 142.077057 50718.0 142.122223 73261.0 143.049255 37976.0 143.073105 17963.0 143.085098 175313.0 144.056564 55464.0 144.080566 52797.0 144.101562 8461.0 145.05191 37410.0 145.064667 167375.0 145.088303 59116.0 145.101013 58100.0 146.036118 159135.0 146.059738 74596.0 146.0728 23471.0 146.096115 231233.0 147.043762 321203.0 147.066986 9010.0 147.080124 191746.0 147.103424 90779.0 148.051636 13042.0 148.075653 33176.0 148.08847 8702.0 148.111618 178186.0 149.059647 74750.0 149.096008 33309.0 149.119949 13438.0 150.09111 67855.0 151.038574 12559.0 151.075058 33225.0 151.098907 11892.0 152.061905 43602.0 152.106705 697761.0 153.054443 24399.0 153.069305 194885.0 153.114548 14413.0 154.076828 73104.0 154.122375 40047.0 155.048508 31340.0 155.072098 12685.0 155.085205 222185.0 156.056793 13047.0 156.080505 50225.0 156.093307 13370.0 157.06459 151952.0 157.088394 27298.0 157.101105 29799.0 158.07373 48710.0 158.096008 226973.0 158.109726 11957.0 159.043579 37041.0 159.067139 14427.0 159.080093 201089.0 159.103165 58094.0 160.052048 9550.0 160.075043 89513.0 160.087982 13960.0 160.111542 237402.0 161.022949 119930.0 161.059799 77197.0 161.082596 18244.0 161.095932 143783.0 161.119614 26786.0 162.091019 419029.0 162.127518 55193.0 163.038727 33171.0 163.075058 52390.0 163.098495 10176.0 164.106857 128589.0 165.054352 92136.0 165.069733 289487.0 165.090424 55828.0 165.114594 31599.0 166.076889 132163.0 166.121918 13945.0 167.071045 17645.0 167.085052 293136.0 168.056488 15313.0 168.079971 27138.0 169.064392 137089.0 169.087296 13260.0 169.101227 44463.0 170.072327 35594.0 170.096268 44914.0 171.044098 28659.0 171.08017 190749.0 171.103546 81875.0 171.117111 7210.0 172.088074 12285.0 172.111694 298558.0 173.059723 83466.0 173.095978 83320.0 173.119415 53677.0 174.090988 578477.0 174.127121 124162.0 175.075317 58543.0 175.097137 11003.0 175.111801 11295.0 176.106766 69473.0 176.142807 10526.0 177.054321 60911.0 177.06868 17102.0 177.089661 16616.0 177.114609 9819.0 178.076645 180215.0 178.122208 255086.0 179.069504 17699.0 179.084991 363254.0 179.130173 12442.0 180.092331 54467.0 181.064362 140871.0 181.085052 14975.0 181.101196 187996.0 181.117584 11439.0 182.072479 55070.0 182.095535 46809.0 182.114639 46119.0 183.043991 23738.0 183.0802 134959.0 183.103317 32392.0 184.050873 26297.0 184.08873 31796.0 184.111618 232425.0 185.05957 91238.0 185.077621 7706.0 185.081284 6957.0 185.096588 98224.0 185.11734 70379.0 186.067825 6989.0 186.090118 48932.0 186.127258 312828.0 187.07515 96316.0 187.096832 13992.0 187.135681 13037.0 188.070068 342978.0 188.08873 11671.0 188.105331 73458.0 188.142517 13535.0 189.053055 8809.0 189.076523 75029.0 189.093277 15193.0 189.110138 9939.0 190.078506 163046.0 190.121811 242711.0 190.141251 12938.0 191.068695 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233.057419 13130.0 233.095932 342467.0 233.118698 20904.0 234.06665 28832.0 234.103836 45371.0 234.127289 43366.0 234.149429 33531.0 235.074966 122725.0 235.111252 183717.0 235.135223 18215.0 236.08223 52947.0 236.107056 43391.0 236.141464 51112.0 236.164444 132893.0 237.090973 157094.0 237.128571 61341.0 238.121048 71802.0 239.071594 10414.0 239.106049 61545.0 239.129105 11253.0 240.101593 28473.0 240.13736 39848.0 241.084595 15436.0 241.121552 8489.0 242.116409 25308.0 242.153671 26933.0 243.080185 16003.0 244.088364 26831.0 244.133942 23617.0 245.095505 119315.0 245.119751 10229.0 246.06752 11047.0 246.102951 11093.0 246.126785 15157.0 246.150864 9824.0 247.075485 52763.0 247.111511 86704.0 247.136688 21903.0 248.08046 46876.0 248.108017 14250.0 248.143539 38826.0 249.090164 105284.0 249.122284 31879.0 249.151917 9816.0 250.09758 39847.0 250.12294 74202.0 250.156174 14350.0 251.074677 13934.0 251.105637 210202.0 251.130966 24594.0 252.107788 13431.0 252.137177 113788.0 253.085724 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24386.0 290.15271 114191.0 291.098297 15043.0 292.13504 76238.0 292.166351 16612.0 293.115479 37354.0 293.145996 12431.0 294.115173 9791.0 294.148376 80000.0 294.184448 27190.0 295.128723 12826.0 296.12735 27450.0 296.163086 129685.0 298.144623 14442.0 298.179626 26916.0 303.12619 11907.0 304.133118 41767.0 305.140686 39478.0 306.147552 105637.0 307.157562 8854.0 308.127625 14334.0 308.163391 152628.0 310.107666 13070.0 310.143311 21287.0 310.180542 30092.0 311.126526 9130.0 312.157684 36879.0 312.195679 68803.0 314.174011 32925.0 318.147675 54030.0 320.163147 8947.0 322.141449 34945.0 322.179993 130030.0 323.152222 32146.0 324.156921 88487.0 325.143585 12134.0 326.172882 31933.0 326.211517 82221.0 328.190826 12909.0 334.143158 10302.0 336.158386 72003.0 338.174957 40983.0 340.190125 474786.0 342.170471 11962.0 344.181396 27655.0 344.221588 112583.0 350.17453 64250.0 354.168549 14903.0 354.205688 336433.0 356.186462 22990.0 362.197449 25277.0 368.184357 916718.0 370.199066 26858.0 372.215881 424853.0 376.248383 70346.0 382.200775 32841.0 386.184204 11261.0 386.238068 74232.0 394.219696 26119.0 400.208771 43313.0 404.187134 13148.0 404.241455 351231.0 412.195282 8271.0 418.222626 74116.0 430.200165 28630.0 432.233673 13040.0 436.211304 8634.0 444.222534 19124.0 446.193604 24562.0 448.209595 10763.0 458.192993 14667.0 460.209961 13777.0 462.226654 67686.0 464.211426 7376.0 472.214783 12175.0 476.243042 134828.0 478.221649 96355.0 490.221741 42866.0 494.25412 198638.0 504.235901 57728.0 508.266785 11628.0 510.246429 12322.0 522.248047 73177.0 526.277222 173695.0 536.261292 62326.0 554.27301 95221.0 586.299316 812883.0 614.292114 22551.0 646.320129 16875704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115078 PEPMASS=279.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(1,3-oxazolino[4,5-e]pyrimidin-7-yl))amino]-4-methylpentanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1 INCHI=InChI=1S/C13H18N4O3/c1-6(2)5-9(13(18)19)17-11-10-12(15-7(3)14-11)20-8(4)16-10/h6,9H,5H2,1-4H3,(H,18,19)(H,14,15,17) INCHIAUX=OABYFRXECDYIIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115078 SCANS=12644 55.029579 16364.0 56.845699 3104.0 57.07037 14337.0 63.236198 3599.0 67.230209 3087.0 67.934067 3015.0 69.070259 182872.0 70.358719 3137.0 73.028748 7231.0 73.065163 5236.0 80.948273 3884.0 81.044838 6570.0 84.959702 7242.0 92.384109 5064.0 93.044617 4673.0 94.040062 49577.0 96.055641 6305.0 96.081047 13440.0 107.023804 53499.0 108.055557 93754.0 109.039299 7933.0 110.096382 14874.0 117.981209 3264.0 118.03978 4030.0 122.071228 108743.0 124.050407 254801.0 132.055618 3781.0 134.071228 44389.0 135.066635 6159.0 136.050385 546036.0 142.061295 29372.0 148.050751 7443.0 148.086548 13210.0 149.023117 7501.0 149.082565 6364.0 150.066055 297662.0 151.061584 6861.0 154.060822 41232.0 159.066483 43023.0 160.087463 3366.0 164.068665 6428.0 164.082428 6519.0 164.117966 6685.0 165.07692 674790.0 168.076477 53057.0 173.081818 5176.0 177.076889 4761832.0 178.061554 34383.0 189.076416 41936.0 190.0849 4061.0 191.092422 1230910.0 192.112839 291161.0 210.105865 3460.0 210.123367 141705.0 233.139267 2530876.0 238.118134 6353.0 261.134155 18642.0 276.44812 3390.0 279.144684 3179832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115079 PEPMASS=277.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(1,3-oxazolino[4,5-e]pyrimidin-7-yl))amino]-4-methylpentanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1 INCHI=InChI=1S/C13H18N4O3/c1-6(2)5-9(13(18)19)17-11-10-12(15-7(3)14-11)20-8(4)16-10/h6,9H,5H2,1-4H3,(H,18,19)(H,14,15,17) INCHIAUX=OABYFRXECDYIIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115079 SCANS=12645 50.953972 2421.0 65.998192 27156.0 79.029999 34450.0 80.924797 2725.0 81.045143 3571.0 92.399467 2586.0 105.033401 29779.0 106.041069 138837.0 107.025093 82628.0 108.056557 10817.0 109.040642 96938.0 120.056679 52141.0 121.04068 378296.0 123.043732 3387.0 123.056541 5155.0 124.05162 49073.0 136.243851 3391.0 140.046005 3243.0 148.051453 237808.0 150.067337 23109.0 152.046204 11739.0 158.010376 2809.0 161.04686 4881.0 162.054352 11229.0 163.0625 102001.0 164.046188 3881.0 165.10321 19545.0 166.062088 263670.0 175.062347 110807.0 189.078491 3583.0 192.041016 16650.0 192.114975 2778.0 192.989197 42876.0 211.202209 5070.0 212.995209 10749.0 233.140579 437682.0 235.11998 15127.0 277.130341 1434523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115080 PEPMASS=555.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(1,3-oxazolino[4,5-e]pyrimidin-7-yl))amino]-4-methylpentanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1 INCHI=InChI=1S/C13H18N4O3/c1-6(2)5-9(13(18)19)17-11-10-12(15-7(3)14-11)20-8(4)16-10/h6,9H,5H2,1-4H3,(H,18,19)(H,14,15,17) INCHIAUX=OABYFRXECDYIIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115080 SCANS=12646 58.432301 2845.0 60.315029 2379.0 60.33849 2760.0 63.87159 2691.0 73.866493 2930.0 92.397758 3713.0 104.436234 3053.0 105.033569 2948.0 106.040733 25236.0 107.025017 11869.0 109.04071 16374.0 120.056343 3164.0 121.040543 47656.0 124.051437 6097.0 143.786118 3116.0 148.051392 45463.0 148.707565 2706.0 150.06604 2903.0 163.062714 16633.0 166.061768 49592.0 175.0625 17004.0 207.694763 16745.0 233.140671 23007.0 276.2435 2749.0 277.130188 325820.0 303.223145 3578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115081 PEPMASS=268.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 3-methylbutanoate, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(=O)OCC1CCC[N+]2(C)CCCCC12 INCHI=InChI=1S/C16H30NO2/c1-13(2)11-16(18)19-12-14-7-6-10-17(3)9-5-4-8-15(14)17/h13-15H,4-12H2,1-3H3/q+1 INCHIAUX=XTNGLQIJCSZYED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115081 SCANS=12647 50.586418 3886.0 55.054821 20654.0 56.0499 21301.0 57.067631 4222.0 57.070332 205758.0 58.06559 898667.0 61.788361 3545.0 68.050148 4103.0 68.282402 3324.0 69.070221 44285.0 70.065453 216997.0 72.080994 41193.0 79.054466 115737.0 81.070091 307008.0 82.065262 13575.0 83.073288 5307.0 83.085518 7785.0 84.080971 188349.0 85.064903 7537.0 91.054283 20287.0 92.380798 3693.0 93.069946 231517.0 95.085609 80933.0 96.080772 54690.0 97.088676 17102.0 97.101128 6644.0 98.096367 113419.0 103.075417 5020.0 107.085327 71950.0 109.088493 6337.0 109.101097 46470.0 110.096313 117992.0 110.103943 6131.0 111.104218 22485.0 112.11216 21807.0 120.272087 3925.0 121.101143 46269.0 122.096046 8148.0 123.104057 8753.0 123.116676 25007.0 124.112053 82733.0 135.116745 24055.0 136.111343 27780.0 137.119507 31560.0 137.130981 4830.0 138.127457 109696.0 150.127899 15726.0 151.135071 42065.0 152.143082 108975.0 164.143768 8230.0 166.158875 6630553.0 182.154312 15279.0 184.168747 56799.0 268.226685 15103209.0 269.379242 5509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115082 PEPMASS=273.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Naphthoflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115082 SCANS=12648 66.739906 3956.0 68.997559 11675.0 84.959877 4164.0 92.111557 3045.0 93.833153 3173.0 103.054199 252211.0 105.03347 54780.0 115.054237 259427.0 122.549141 3003.0 127.054176 17366.0 129.033493 474513.0 129.538895 3255.0 130.041382 16372.0 131.04892 2972.0 139.054276 3345.0 143.049194 446019.0 145.06485 79564.0 155.060608 60153.0 167.049744 6686.0 171.044052 836577.0 173.627274 3485.0 189.054581 169507.0 189.073746 7132.0 202.077637 193799.0 203.085556 5550.0 215.085678 42878.0 216.092773 30414.0 217.101105 172986.0 219.877579 3763.0 226.077545 53715.0 227.085388 56053.0 228.093216 69933.0 229.101227 12775.0 231.079437 12904.0 244.087662 14877.0 245.096252 43619.0 255.079636 17422.0 271.926239 7736.0 272.084076 5649.0 273.090729 6701710.0 274.26236 4961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115083 PEPMASS=273.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Naphthoflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115083 SCANS=12649 53.039001 3779.0 56.965229 35968.0 68.997437 30812.0 73.960327 5204.0 75.646263 3754.0 81.069702 5502.0 91.053757 4015.0 94.853523 3491.0 95.049217 4756.0 102.045837 3904.0 103.054077 616404.0 104.295181 6745.0 105.033386 114460.0 115.054062 659430.0 117.069908 4739.0 127.053741 36171.0 129.033295 1095315.0 130.040939 57228.0 131.049362 7753.0 139.054077 15177.0 143.048981 996471.0 145.06456 141449.0 155.046616 6595.0 155.06015 157507.0 167.049591 33162.0 169.063995 5565.0 171.043808 1929878.0 189.039032 7048.0 189.054291 421610.0 202.077286 484035.0 203.085312 13223.0 215.08519 105198.0 216.093002 67071.0 217.100937 415641.0 226.077255 123169.0 226.100784 3825.0 227.084961 126350.0 227.108154 6735.0 228.09256 166582.0 229.100159 37704.0 231.079178 35891.0 231.131805 5279.0 231.634216 16495.0 238.449112 4396.0 240.638794 15335.0 241.141129 6487.0 244.086029 35033.0 245.096024 87586.0 255.07843 48059.0 271.894592 4088.0 271.926971 7244.0 272.083527 17459.0 273.090393 14697140.0 274.261139 7126.0 282.151398 4782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115084 PEPMASS=295.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Naphthoflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115084 SCANS=12650 56.745789 2355.0 90.97699 4179.0 118.66246 2419.0 128.207962 2276.0 129.001465 2135.0 136.008118 2285.0 172.972656 9428.0 173.976639 11804.0 193.176758 2092.0 200.968063 4705.0 201.971802 9040.0 295.029877 26204.0 295.072266 250583.0 295.151794 12001.0 295.223053 3386.0 313.082489 9704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115085 PEPMASS=295.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Naphthoflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H INCHIAUX=VFMMPHCGEFXGIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115085 SCANS=12651 51.201248 2048.0 63.464081 2016.0 64.977539 2793.0 72.760834 2147.0 81.070129 2827.0 87.979736 2477.0 88.478394 2788.0 90.976768 53066.0 92.391197 2707.0 104.296997 2525.0 118.670807 2677.0 158.964157 24656.0 166.024368 2593.0 191.194427 2269.0 232.42894 2648.0 253.085114 38802.0 254.089569 11774.0 295.072479 568325.0 295.225372 12632.0 313.083954 16629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115086 PEPMASS=246.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-2-(quinazolin-4-ylamino)butanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(Nc1ncnc2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16) INCHIAUX=LHNBRZQJEHYCGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115086 SCANS=12652 52.97504 3049.0 55.05476 124952.0 56.04998 21814.0 59.049709 15351.0 65.670898 3129.0 67.035431 3247.0 70.065712 32778.0 72.081177 327156.0 72.178032 3226.0 73.951118 3659.0 82.065529 14181.0 92.025932 3758.0 104.049522 24514.0 115.054817 4763.0 117.057426 21758.0 118.053497 4111.0 118.065132 19538.0 119.060562 4854.0 129.044739 91594.0 130.028397 8335.0 130.053757 5359.0 130.065582 7101.0 131.060455 331067.0 132.080719 127352.0 133.076584 4636.0 134.048584 4273.0 142.065308 31124.0 144.068207 36933.0 145.07608 724231.0 146.071304 1010697.0 147.055115 106946.0 156.081207 8375.0 157.063263 7649.0 157.076309 26597.0 158.071289 250093.0 158.082596 10217.0 159.091751 1933104.0 160.076172 12453.0 168.067902 5735.0 169.075333 6293.0 170.071106 16300.0 171.092209 4906.0 172.087463 6949.0 173.107407 401331.0 183.091751 159412.0 184.086502 28378.0 185.094894 21839.0 186.102814 15137.0 198.102524 6956.0 200.11824 9155459.0 200.85463 3843.0 202.133408 8173.0 212.084427 4959.0 246.123627 6008082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115087 PEPMASS=244.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-2-(quinazolin-4-ylamino)butanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(Nc1ncnc2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16) INCHIAUX=LHNBRZQJEHYCGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115087 SCANS=12653 51.21442 2931.0 55.057991 2702.0 66.713867 3038.0 82.404427 3293.0 102.03495 87904.0 117.045624 27831.0 118.664032 4043.0 120.273483 2745.0 120.322922 2707.0 127.029922 3823.0 129.045471 39745.0 130.053741 41816.0 131.061401 147472.0 134.563858 3440.0 139.107071 3645.0 142.040924 74918.0 143.048965 5134.0 144.056686 443558.0 145.040939 29990.0 146.024261 6699.0 147.056488 158928.0 155.048096 3044.0 157.06459 858465.0 158.07254 18870.0 171.092941 5956.0 173.035599 12370.0 173.108597 37715.0 189.054581 161468.0 198.103455 19475.0 200.119583 6253450.0 200.31662 5050.0 209.865967 6890.0 244.109314 3462876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115088 PEPMASS=489.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-2-(quinazolin-4-ylamino)butanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(Nc1ncnc2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16) INCHIAUX=LHNBRZQJEHYCGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115088 SCANS=12654 54.289459 2874.0 58.067242 2483.0 78.047394 2587.0 84.027763 2935.0 91.38546 2737.0 92.386467 3008.0 102.035896 3383.0 104.295357 3152.0 131.061813 13519.0 136.218506 3054.0 144.056961 24817.0 147.056213 12048.0 157.064697 79140.0 189.054382 12479.0 200.119553 494235.0 209.421646 3036.0 209.439835 3579.0 244.109222 576357.0 246.324615 3055.0 371.153015 2683.0 408.191925 2660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115089 PEPMASS=268.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-2-(quinazolin-4-ylamino)butanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(Nc1ncnc2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O2/c1-8(2)11(13(17)18)16-12-9-5-3-4-6-10(9)14-7-15-12/h3-8,11H,1-2H3,(H,17,18)(H,14,15,16) INCHIAUX=LHNBRZQJEHYCGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115089 SCANS=12655 52.160461 2035.0 84.960762 1997.0 90.583778 2204.0 104.28302 3031.0 120.550636 1981.0 175.13353 1982.0 181.060974 78469.0 215.389374 2306.0 224.11557 42211.0 268.105591 394491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115090 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2,3-dimethylquinoxalin-6-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3nc(C)c(C)nc3c2)c1 INCHI=InChI=1S/C19H19N3O3/c1-11-12(2)21-18-9-14(5-6-17(18)20-11)22-19(23)13-7-15(24-3)10-16(8-13)25-4/h5-10H,1-4H3,(H,22,23) INCHIAUX=RQIFTBIYCWHKKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115090 SCANS=12656 53.03896 34163.0 57.910229 2598.0 61.791809 3028.0 66.046707 2975.0 68.026047 6265.0 71.279739 2689.0 72.078644 2868.0 72.885017 2641.0 73.259804 2583.0 77.038712 4434.0 77.999367 2490.0 79.017937 14607.0 79.054489 30176.0 81.070053 6860.0 82.408997 4081.0 92.02562 12072.0 93.033539 3051.0 94.040947 17392.0 95.049278 11715.0 105.033157 5127.0 107.012451 10050.0 107.048714 5074.0 108.044411 3088.0 109.064629 46948.0 122.035988 318398.0 125.059433 71416.0 132.396439 3015.0 134.047485 5952.0 134.059662 33662.0 135.054977 25790.0 137.059311 19759.0 141.054443 32384.0 146.766586 2897.0 147.055252 3853.0 147.091614 12000.0 151.038666 184427.0 155.069946 830263.0 159.052643 2967.0 164.070251 18677.0 165.054337 1024150.0 173.094559 5073.0 174.101639 18769.0 175.086243 696019.0 178.085938 12845.0 200.080994 23154.0 206.882309 2931.0 280.108582 3913.0 290.462006 3057.0 306.121948 14159.0 322.115692 14328.0 323.124817 6921.0 338.148804 1678555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115091 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2,3-dimethylquinoxalin-6-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3nc(C)c(C)nc3c2)c1 INCHI=InChI=1S/C19H19N3O3/c1-11-12(2)21-18-9-14(5-6-17(18)20-11)22-19(23)13-7-15(24-3)10-16(8-13)25-4/h5-10H,1-4H3,(H,22,23) INCHIAUX=RQIFTBIYCWHKKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115091 SCANS=12657 50.306221 2302.0 50.612999 2548.0 60.317982 2459.0 74.29818 2288.0 77.91362 2130.0 83.027641 2063.0 92.389839 2682.0 104.303253 2559.0 124.410957 2395.0 155.763809 2646.0 360.13089 424932.0 378.141754 80898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115092 PEPMASS=336.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2,3-dimethylquinoxalin-6-yl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3nc(C)c(C)nc3c2)c1 INCHI=InChI=1S/C19H19N3O3/c1-11-12(2)21-18-9-14(5-6-17(18)20-11)22-19(23)13-7-15(24-3)10-16(8-13)25-4/h5-10H,1-4H3,(H,22,23) INCHIAUX=RQIFTBIYCWHKKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115092 SCANS=12658 51.962139 2861.0 59.234211 2468.0 63.023529 4664.0 65.038483 2623.0 67.018547 44870.0 68.352524 2361.0 68.997803 12828.0 95.013672 581111.0 96.264877 3000.0 96.99292 63858.0 107.013863 3854.0 108.022079 2631.0 110.000763 34447.0 111.008713 15338.0 112.763687 2719.0 121.030182 2370.0 123.008667 65591.0 123.04509 3275.0 125.024239 4892.0 126.233238 2426.0 134.629303 2538.0 137.061508 9019.0 138.032074 139392.0 139.003326 13165.0 173.072006 3625.0 174.596786 2647.0 177.347595 2640.0 198.067413 43855.0 220.382477 2557.0 262.098145 10297.0 263.080597 3579.0 277.086548 20602.0 292.107483 3892.0 305.080475 44873.0 306.088593 13889.0 319.11203 3077.0 320.060822 4547.0 320.103821 147349.0 321.111267 72778.0 336.135376 1333037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115093 PEPMASS=372.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2,3-dimethylquinoxalin-6-yl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3nc(C)c(C)nc3c2)c1 INCHI=InChI=1S/C19H19N3O3/c1-11-12(2)21-18-9-14(5-6-17(18)20-11)22-19(23)13-7-15(24-3)10-16(8-13)25-4/h5-10H,1-4H3,(H,22,23) INCHIAUX=RQIFTBIYCWHKKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115093 SCANS=12659 82.44339 2789.0 83.354378 2402.0 84.942917 2333.0 95.013962 12042.0 103.920082 3590.0 104.347038 2109.0 109.457993 2724.0 120.76709 2847.0 138.03212 2939.0 144.145355 2603.0 235.926376 9196.0 259.943909 2281.0 320.106323 3279.0 336.135376 33287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115094 PEPMASS=248.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(CC(C)C)=NCC2 INCHI=InChI=1S/C15H21NO2/c1-10(2)7-13-12-9-15(18-4)14(17-3)8-11(12)5-6-16-13/h8-10H,5-7H2,1-4H3 INCHIAUX=COAYVFJQIHKDGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115094 SCANS=12660 51.499939 3448.0 57.01833 3574.0 61.17205 3492.0 68.70491 3564.0 74.581741 3418.0 82.393349 4753.0 105.069588 16481.0 110.096588 4007.0 115.054771 4627.0 117.070099 5916.0 121.064873 38695.0 129.070236 6879.0 132.081161 7975.0 133.064819 8111.0 133.088486 40521.0 135.079865 6811.0 139.016617 6502.0 144.080795 24034.0 145.064606 46562.0 146.072388 9624.0 146.096756 69903.0 147.067459 4482.0 147.08049 5130.0 148.05304 6903.0 148.076263 16828.0 149.059631 40922.0 150.067734 76854.0 158.072769 78701.0 158.095978 8621.0 159.044418 13924.0 159.067108 4603.0 159.0802 14206.0 159.104355 79449.0 160.075882 42197.0 160.111298 7038.0 161.059128 4463.0 161.083282 23677.0 162.091263 244353.0 163.075684 14467.0 165.091049 441612.0 172.076202 5956.0 173.060013 7926.0 173.082993 6810.0 174.054398 6233.0 174.067551 185677.0 174.091309 225332.0 175.099304 84032.0 176.070602 226629.0 176.08873 8733.0 176.106903 69395.0 177.077621 96749.0 177.09053 11937.0 178.544403 4458.0 179.538986 4475.0 187.136169 5425.0 188.071365 25941.0 188.143417 7472.0 189.091095 363968.0 190.086182 2097888.0 190.120728 48396.0 191.093918 348739.0 192.101639 96211.0 195.551529 8435.0 202.122864 19028.0 203.130402 9450.0 204.103424 375621.0 204.138199 1213815.0 205.109451 416739.0 206.117508 1086871.0 216.117203 4765.0 216.138077 202374.0 218.117523 369847.0 219.12532 642974.0 230.117218 63434.0 232.133118 4044968.0 233.140869 1238878.0 247.158157 6770.0 248.164352 13799730.0 249.176422 5016.0 258.524323 3594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115095 PEPMASS=183.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115095 SCANS=12661 55.93486 4535.0 56.942619 62520.0 63.023769 5125.0 72.937462 173597.0 73.943489 4863.0 74.953049 5741.0 82.386749 4452.0 84.959953 65318.0 88.93174 5451.0 89.940109 8187.0 90.947777 81596.0 99.947433 5493.0 101.633324 4595.0 106.943069 6516.0 107.950989 5458.0 108.957649 8334.0 113.95507 8718.0 113.963654 210671.0 115.054131 344271.0 118.942268 6779.0 125.960258 7745.0 129.070343 16956.0 130.96637 20499.0 131.97377 62220.0 140.050262 7554.0 141.957916 56926.0 142.065033 241123.0 148.976974 23084.0 156.082016 41048.0 159.005341 9238.0 159.968063 49057.0 166.06366 10876.0 167.059525 9805.0 168.067719 204108.0 181.076111 6946.0 182.083954 160849.0 182.45134 25229.0 183.091507 44993928.0 183.734451 28289.0 185.070328 22047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115096 PEPMASS=183.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115096 SCANS=12662 56.942661 32302.0 56.945518 3505.0 72.937424 81199.0 73.958656 4126.0 88.932297 4524.0 90.947868 38128.0 96.937866 4710.0 97.241722 3517.0 102.948082 6819.0 108.957878 4394.0 113.9636 106149.0 115.054131 262413.0 125.960213 4981.0 129.070267 14044.0 130.967377 5622.0 131.973465 38066.0 132.956787 3567.0 132.959717 3750.0 136.221329 6718.0 140.050125 6143.0 141.958084 20248.0 142.065109 166955.0 148.977707 17004.0 155.973938 15186.0 156.080994 24649.0 159.968872 25623.0 166.063873 7327.0 167.059906 9911.0 168.067627 157022.0 177.979431 4140.0 181.07515 6970.0 182.083588 128702.0 182.448624 44388.0 183.091476 32826192.0 183.737946 40568.0 185.070023 17546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115097 PEPMASS=182.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115097 SCANS=12663 62.683929 2447.0 71.093063 2503.0 72.444946 2234.0 92.378906 2724.0 112.966743 4430.0 117.057869 17786.0 140.553207 15212.0 140.950348 2989.0 141.056213 2463.0 147.057526 10696.0 148.065384 26261.0 153.55687 2752.0 154.05809 4232.0 155.072266 2413.0 158.970673 3966.0 160.562973 37364.0 161.052597 3261.0 161.066681 63799.0 161.570526 51383.0 162.071777 10776.0 167.060059 3080.0 168.068527 2729.0 173.067322 4184.0 173.564087 3455.0 174.068283 79178.0 174.571655 60929.0 174.984222 5278.0 175.073257 9641.0 176.98056 151552.0 181.075882 34963.0 181.57959 61126.0 182.083847 2287944.0 182.585403 308966.0 183.091507 113082.0 194.990936 33350.0 199.996674 15042.0 202.597305 3274.0 214.074753 4119.0 246.10199 3185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115098 PEPMASS=181.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115098 SCANS=12664 54.634911 2037.0 58.39056 2180.0 66.887238 2523.0 68.991463 3482.0 68.995506 75606.0 84.990517 2829.0 86.98632 53454.0 88.69503 1950.0 92.374779 2697.0 92.919884 5287.0 92.993736 86805.0 104.286346 2211.0 112.985718 233021.0 133.523575 2455.0 135.672684 2589.0 136.983612 122743.0 147.396896 2012.0 150.901062 2196.0 152.917938 9207.0 157.960648 2448.0 180.068024 2421.0 180.973862 19698.0 181.077225 399132.0 190.771164 2172.0 224.376251 2253.0 306.498688 1972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115099 PEPMASS=181.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HARMANE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1ccccc12 INCHI=InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 INCHIAUX=PSFDQSOCUJVVGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115099 SCANS=12665 63.078709 1917.0 68.995354 28700.0 76.390137 2152.0 82.414864 2135.0 86.986107 14426.0 88.69738 2183.0 92.993713 74750.0 112.985657 66119.0 118.676872 2844.0 136.983551 95053.0 136.994934 4639.0 180.973389 20900.0 181.077118 469437.0 242.253326 2306.0 331.09201 2336.0 374.411316 2817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115100 PEPMASS=302.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(O)C(N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115100 SCANS=12666 54.401932 841821.0 55.054939 28918820.0 56.050209 7006136.0 57.070591 15360662.0 60.045101 238091440.0 65.039253 967031.0 66.769501 1072729.0 67.054901 37366012.0 69.070511 28347162.0 69.074493 1569594.0 70.065933 7710853.0 71.049927 3360152.0 77.493263 815825.0 79.055183 2922370.0 81.070412 35400084.0 83.086029 19906406.0 84.081581 999022.0 85.101936 1580094.0 92.413193 1269611.0 93.070587 1618479.0 95.079086 1376410.0 95.085938 36973568.0 95.09243 1740035.0 97.101677 11214235.0 109.101463 11422291.0 111.117271 3739607.0 123.117393 4122497.0 133.658447 856351.0 137.131989 1094420.0 139.658997 808410.0 173.08429 820157.0 205.388031 897515.0 210.234726 1946123.0 240.26857 5589147.0 249.25705 997024.0 254.283615 26719748.0 266.283936 15990480.0 284.294342 192671904.0 289.022583 942852.0 299.118439 845829.0 302.304779 124328608.0 302.796936 967110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115101 PEPMASS=284.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(O)C(N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115101 SCANS=12667 53.002789 71471.0 53.0392 85059.0 54.062691 33225.0 55.054901 3576004.0 56.05014 1055404.0 57.034069 180749.0 57.07053 2355250.0 58.0658 158360.0 60.045071 13148460.0 65.039223 245438.0 67.054863 6626111.0 69.070503 4443803.0 70.065727 1463261.0 70.070091 56597.0 71.049759 807600.0 74.0606 91358.0 79.054771 836399.0 81.070412 5888646.0 83.086052 2795610.0 83.091797 56110.0 84.081413 231754.0 85.06514 82191.0 85.101646 465656.0 93.070351 281699.0 95.085938 5501899.0 97.101509 1293120.0 109.101387 1927983.0 109.109879 65599.0 111.117111 322679.0 123.116837 542262.0 125.132202 74687.0 137.132294 186322.0 151.148117 50448.0 154.014557 46174.0 240.268143 180157.0 249.258331 61140.0 254.283691 4398406.0 266.283722 1331744.0 267.268005 155457.0 284.294281 38609308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115102 PEPMASS=353.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-2-butanoylcyclohex-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CCCC1=O INCHI=InChI=1S/C22H28N2O2/c1-4-6-20(25)22-19(7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,23-24H,4-8,11-12H2,1-3H3 INCHIAUX=QWIAPPMKZSMNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115102 SCANS=12668 52.507061 32804.0 54.951889 30760.0 76.613297 30498.0 77.657623 35062.0 80.049454 131416.0 90.925133 33663.0 91.054268 373485.0 92.373032 35786.0 95.15686 35238.0 105.069618 181276.0 106.065399 37525.0 107.897346 37826.0 108.080688 216966.0 112.075348 997264.0 115.053726 65851.0 116.061432 58846.0 117.069092 40372.0 118.064903 54322.0 122.095718 154233.0 129.069046 352793.0 130.064468 251335.0 130.075714 48820.0 131.072723 709731.0 131.08522 1704007.0 132.080307 72012.0 136.075562 168886.0 136.111832 62617.0 143.039978 35336.0 143.072113 60841.0 143.085342 41816.0 144.080307 644779.0 145.088058 262864.0 145.100815 649965.0 146.096237 392534.0 148.07515 186127.0 149.083557 325463.0 153.069901 39926.0 155.08522 611141.0 156.080353 1331359.0 157.088242 28949954.0 158.096024 1081330.0 160.110657 243620.0 164.106644 4045847.0 170.09613 237599.0 171.104614 368803.0 171.529846 48154.0 172.111603 120666080.0 172.69603 47622.0 176.107025 386376.0 178.122116 157847.0 182.117035 1843572.0 190.123169 36343.0 194.117523 251010.0 283.179504 18809942.0 335.209961 1123353.0 353.2211 27569442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115103 PEPMASS=375.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-2-butanoylcyclohex-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CCCC1=O INCHI=InChI=1S/C22H28N2O2/c1-4-6-20(25)22-19(7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,23-24H,4-8,11-12H2,1-3H3 INCHIAUX=QWIAPPMKZSMNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115103 SCANS=12669 51.208488 2529.0 92.377357 4014.0 95.534828 2765.0 104.285782 3614.0 105.069183 3295.0 132.569916 2511.0 145.982956 2837.0 157.087784 14924.0 163.979309 2530.0 172.111694 60241.0 176.879791 3198.0 204.09935 12065.0 208.6763 3003.0 208.695999 10429.0 255.758423 2635.0 375.20343 2788765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115104 PEPMASS=351.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-2-butanoylcyclohex-2-en-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CCCC1=O INCHI=InChI=1S/C22H28N2O2/c1-4-6-20(25)22-19(7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,23-24H,4-8,11-12H2,1-3H3 INCHIAUX=QWIAPPMKZSMNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115104 SCANS=12670 57.034039 20186.0 60.32737 2077.0 65.998039 5878.0 66.206848 2361.0 66.752632 2496.0 69.034088 4830.0 85.065712 44441.0 86.050949 2308.0 89.880836 2703.0 94.781837 2419.0 104.047791 2264.0 104.30114 3407.0 108.990532 3344.0 109.065681 4241.0 110.060997 263369.0 124.076431 3555.0 127.076332 105216.0 130.992706 2557.0 143.196579 2543.0 146.960846 2693.0 165.091934 15913.0 180.103104 1456620.0 185.107925 3164.0 194.119019 18931.0 209.184555 5768.0 209.204819 4566.0 216.989227 5473.0 244.985031 2697.0 281.165039 18184.0 290.9841 3274.0 330.980591 16630.0 342.725769 2882.0 350.987885 22049.0 351.207733 274026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115105 PEPMASS=397.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-2-butanoylcyclohex-2-en-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CCCC1=O INCHI=InChI=1S/C22H28N2O2/c1-4-6-20(25)22-19(7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,23-24H,4-8,11-12H2,1-3H3 INCHIAUX=QWIAPPMKZSMNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115105 SCANS=12671 65.908684 2101.0 68.995422 3794.0 73.963737 2913.0 83.816498 2460.0 84.632431 2157.0 86.012512 2606.0 90.933594 19985.0 92.995934 3198.0 110.061043 12298.0 112.985519 9995.0 118.667267 2931.0 130.992584 3501.0 146.923325 3297.0 168.988556 7426.0 180.102875 117082.0 192.928391 5168.0 209.830643 2731.0 266.988495 3815.0 272.789032 2205.0 280.983185 12741.0 290.986176 3417.0 330.97821 2772.0 351.208313 48048.0 356.976929 4777.0 376.976166 3152.0 396.973816 38873.0 640.084961 2339.0 742.527344 2965.0 761.090088 2501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115106 PEPMASS=384.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolan-5-yl)-2-[5-(methoxymethyl)-4-phenyl(1,2,4-triazol-3 -ylthio)]ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1-c1ccccc1 INCHI=InChI=1S/C19H17N3O4S/c1-24-10-18-20-21-19(22(18)14-5-3-2-4-6-14)27-11-15(23)13-7-8-16-17(9-13)26-12-25-16/h2-9H,10-12H2,1H3 INCHIAUX=IVZMHDKZUJTCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115106 SCANS=12672 50.015381 4230.0 51.023441 15037.0 53.002491 3650.0 53.03904 55884.0 55.018341 4837.0 65.038857 16835.0 67.054382 5840.0 67.150742 2703.0 68.997353 12238.0 69.044807 3665.0 73.887077 3211.0 77.038597 29576.0 79.054413 191058.0 81.033592 4122.0 89.03817 3090.0 91.054413 13231.0 91.092812 3441.0 95.012627 15419.0 95.049103 22946.0 99.055153 211460.0 103.054123 3337.0 104.049309 21582.0 105.033318 85529.0 105.04483 14249.0 109.010887 4486.0 116.049393 44422.0 117.057098 24785.0 118.064751 7498.0 119.060211 16999.0 121.010536 20340.0 121.028343 3957.0 122.035988 32756.0 123.043983 3686.0 130.065125 14099.0 131.060211 204813.0 132.067902 42670.0 133.028046 5884.0 134.059647 25867.0 135.043823 2659768.0 136.021408 5789.0 137.00528 111476.0 147.043488 38430.0 148.021408 56314.0 149.006714 16441.0 149.023102 521085.0 158.070984 250547.0 159.078415 7406.0 160.021164 12448.0 160.0867 117361.0 162.024597 5293.0 163.038773 3840.0 164.046387 41629.0 165.000214 266788.0 167.016129 47562.0 173.016464 18910.0 174.023804 21912.0 175.032013 12689.0 178.008469 3855.0 179.015976 32542.0 185.410294 3373.0 188.027435 17861.0 189.034775 29306.0 190.043121 68767.0 190.097015 182235.0 190.116638 6165.0 191.050858 59826.0 192.995102 50225.0 195.01088 57208.0 195.029541 5641.0 202.042953 94026.0 203.050537 5521.0 204.058533 6414.0 206.037445 37390.0 220.053284 53792.0 221.062561 12466.0 222.069443 17848.0 230.037704 15461.0 234.068726 18171.0 262.063751 102431.0 278.092041 38245.0 308.083435 19829.0 343.085815 3403.0 350.11261 7211.0 352.073853 187873.0 370.084351 69791.0 376.451874 3386.0 384.100189 2514143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115107 PEPMASS=406.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolan-5-yl)-2-[5-(methoxymethyl)-4-phenyl(1,2,4-triazol-3 -ylthio)]ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1-c1ccccc1 INCHI=InChI=1S/C19H17N3O4S/c1-24-10-18-20-21-19(22(18)14-5-3-2-4-6-14)27-11-15(23)13-7-8-16-17(9-13)26-12-25-16/h2-9H,10-12H2,1H3 INCHIAUX=IVZMHDKZUJTCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115107 SCANS=12673 63.15694 2564.0 66.908012 2800.0 67.103638 2462.0 82.401627 2511.0 94.026337 31828.0 160.009415 2855.0 179.928421 2577.0 212.078949 103856.0 212.100128 5737.0 216.992767 4742.0 406.082214 1859443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115108 PEPMASS=368.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,9,10-Tetramethoxy-6,7-dimethyl-5,6-dihydro-4H-dibenzo[de,g]quinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C22H25NO4/c1-12-14-10-16(24-3)17(25-4)11-15(14)20-19-13(7-8-23(2)21(12)19)9-18(26-5)22(20)27-6/h9-11H,7-8H2,1-6H3 INCHIAUX=RBCAXOSUUINIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115108 SCANS=12674 68.382851 2630.0 81.279137 2884.0 89.197479 3056.0 89.588478 3246.0 92.365639 3755.0 98.815353 3015.0 104.273972 3054.0 105.94751 3197.0 146.23175 3550.0 162.552353 3097.0 224.899261 3103.0 250.121506 3677.0 251.093475 16212.0 252.102707 29101.0 263.091583 5248.0 264.101685 185822.0 265.110107 20715.0 266.116821 20221.0 267.124176 4394.0 277.109497 19744.0 278.083954 10015.0 278.117432 22244.0 279.089935 22162.0 279.124695 201772.0 280.096497 209115.0 292.098267 32260.0 292.130859 5593.0 293.103424 22369.0 293.13855 6044.0 294.112061 140037.0 295.119934 372250.0 305.10434 25904.0 306.111145 27779.0 307.119873 333374.0 308.091827 169095.0 308.128571 23264.0 309.135742 202674.0 310.102631 3455.0 310.143036 133049.0 322.105164 19275.0 322.143677 24787.0 323.114807 323414.0 329.874084 3335.0 337.129303 22384.0 337.169556 5511.0 338.138489 1406700.0 353.161743 771072.0 368.185425 1351778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115109 PEPMASS=367.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,9,10-Tetramethoxy-6,7-dimethyl-5,6-dihydro-4H-dibenzo[de,g]quinoline CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C22H25NO4/c1-12-14-10-16(24-3)17(25-4)11-15(14)20-19-13(7-8-23(2)21(12)19)9-18(26-5)22(20)27-6/h9-11H,7-8H2,1-6H3 INCHIAUX=RBCAXOSUUINIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115109 SCANS=12675 88.793358 3644.0 104.407967 3460.0 118.630363 4381.0 142.742386 3971.0 157.944916 5852.0 185.36647 3865.0 247.096756 4123.0 248.107391 6525.0 251.093033 57726.0 261.113678 4445.0 262.089539 3981.0 262.121765 5435.0 263.095245 6786.0 264.101746 18807.0 265.109467 83790.0 266.085571 4009.0 266.116913 100249.0 266.147705 5965.0 275.130951 4329.0 276.101013 37301.0 277.109741 34382.0 278.117096 778624.0 279.088562 102585.0 279.125 45204.0 280.102325 3580.0 280.132629 36288.0 281.140808 19821.0 287.542175 4095.0 289.109558 4837.0 290.11676 22029.0 291.089722 17346.0 291.125031 53402.0 292.096497 79291.0 292.133057 36211.0 293.103943 135919.0 293.140686 120024.0 294.111969 1141007.0 304.09668 36478.0 305.103882 34843.0 305.138702 4635.0 306.111969 812781.0 307.082428 17787.0 307.119019 98502.0 307.158112 6353.0 308.127502 481103.0 309.135376 1170691.0 311.124359 4911.0 319.119568 50613.0 320.089294 7232.0 320.127991 89966.0 321.135376 476676.0 322.10672 1261632.0 322.142883 75940.0 323.151031 324206.0 324.116333 7614.0 324.158325 186817.0 334.143219 14860.0 336.122253 487333.0 337.130127 1124666.0 338.138367 23577.0 351.145721 73953.0 352.153809 2938163.0 353.159424 7755.0 366.169678 14831.0 367.177185 5874262.0 368.184753 15695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115110 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(4-ethylphenyl)amino]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C18H19NO3/c1-2-13-3-6-15(7-4-13)19-10-9-16(20)14-5-8-17-18(11-14)22-12-21-17/h3-8,11,19H,2,9-10,12H2,1H3 INCHIAUX=BKRYADSEKODQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115110 SCANS=12676 65.039017 3741.0 69.401047 3001.0 69.800262 3238.0 77.039093 4391.0 79.054352 76421.0 91.054352 24756.0 92.049393 15485.0 92.061996 3853.0 103.053864 14083.0 105.057449 12913.0 105.069366 22012.0 106.064972 234499.0 107.085251 14237.0 116.62104 3010.0 118.064789 19659.0 119.072739 351825.0 132.080612 5111.0 133.695541 6684.0 134.096191 9866800.0 134.499069 6236.0 135.09996 38476.0 149.023102 12498.0 164.046555 6530.0 165.054398 66067.0 298.141785 72868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115111 PEPMASS=297.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(4-ethylphenyl)amino]propan-1-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C18H19NO3/c1-2-13-3-6-15(7-4-13)19-10-9-16(20)14-5-8-17-18(11-14)22-12-21-17/h3-8,11,19H,2,9-10,12H2,1H3 INCHIAUX=BKRYADSEKODQFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115111 SCANS=12677 55.018181 4929.0 74.530228 2557.0 79.054314 5354.0 84.959877 6111.0 95.085373 2974.0 104.288422 3029.0 105.069717 5576.0 106.064972 94347.0 118.06488 70651.0 119.048721 5252.0 119.072662 25642.0 121.028214 3110.0 121.088562 41553.0 122.035942 55664.0 132.080765 17145.0 133.088089 20246.0 134.096191 1335550.0 136.210129 3423.0 147.043884 17533.0 147.104019 14664.0 148.11174 37142.0 149.022964 86107.0 150.026184 26018.0 158.927734 4177.0 163.039307 5583.0 164.046417 300874.0 174.091461 5489.0 176.939362 2719.0 177.053833 10523.0 208.62001 4634.0 208.639191 5310.0 232.927521 3717.0 278.11673 47711.0 279.230591 4578.0 282.11145 37656.0 297.134979 489405.0 299.060211 4111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115112 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11(12(17)7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H INCHIAUX=CZYNUKPCSYBXCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115112 SCANS=12678 51.02367 10619.0 54.925541 10829.0 55.01844 66377.0 57.98645 8926.0 59.37212 11438.0 63.023548 17816.0 65.039017 798987.0 68.997513 313081.0 69.034111 14440.0 72.789383 11248.0 77.038971 63287.0 79.054581 294899.0 80.025848 16795.0 81.033768 60194.0 89.038933 109288.0 91.054581 19943.0 92.361359 14122.0 93.033623 568561.0 93.03994 26754.0 95.013062 47339.0 95.049248 849186.0 98.036346 75621.0 105.033203 128118.0 105.044762 24945.0 107.049179 11912968.0 111.044128 245326.0 115.054077 67992.0 121.028473 28930554.0 128.062225 63572.0 129.069733 82860.0 131.086807 21286.0 133.028595 60999.0 134.037048 104412.0 135.044083 20028924.0 137.023209 523501.0 137.031967 14441.0 139.039368 205578.0 141.070084 215048.0 145.039505 49406.0 152.061981 54366.0 153.070068 216834.0 154.07814 43527.0 155.085724 98621.0 157.063919 100104.0 161.023514 504032.0 163.038696 55551.0 165.069778 640768.0 168.056839 65200.0 169.065842 85489.0 171.043991 24481.0 171.079605 28846.0 179.034164 78004.0 181.064636 309532.0 182.071487 21402.0 183.080368 23355.0 184.050522 18104.0 185.059799 415444.0 186.067535 61510.0 187.039185 101163.0 187.07576 96771.0 193.064941 54249.0 199.075516 313912.0 209.059113 76027.0 210.065445 19113.0 211.073624 98713.0 213.054459 1419349.0 227.069427 103657.0 237.054443 55841.0 238.062744 16808.0 254.016815 20106.0 254.05629 54823.0 255.064941 54200760.0 256.119354 23920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115113 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11(12(17)7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H INCHIAUX=CZYNUKPCSYBXCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115113 SCANS=12679 57.948669 4342.0 62.3531 3421.0 65.002892 93337.0 65.039307 5586.0 77.039459 18993.0 82.406631 4629.0 84.883469 3529.0 89.039574 1292121.0 89.637833 3460.0 91.018822 140904.0 93.034523 67909.0 95.050194 203995.0 103.018959 6104.0 105.034599 73488.0 117.034737 404468.0 121.029556 16092.0 123.045319 700643.0 132.021851 175839.0 133.029678 7543965.0 135.00946 40808.0 149.024719 6597.0 152.063141 5997.0 153.020264 29656.0 153.07045 14560.0 155.050461 5905.0 157.066452 17214.0 157.994461 4078.0 159.008606 3696.0 159.045074 38393.0 161.024399 13988.0 165.071609 61197.0 167.050323 90648.0 167.825867 3440.0 169.031967 3496.0 169.065033 3810.0 177.019943 7739.0 179.266739 3909.0 180.058029 94472.0 181.065887 133625.0 182.037827 3717.0 183.04538 89216.0 185.060913 105915.0 191.049652 4592.0 197.061569 17682.0 207.045273 22753.0 207.690903 4028.0 208.052765 101179.0 209.060944 1047613.0 211.040009 204618.0 216.922333 4408.0 225.055466 64947.0 235.038864 16023.0 240.04277 5889.0 253.050827 6855215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115114 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11(12(17)7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H INCHIAUX=CZYNUKPCSYBXCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115114 SCANS=12680 66.73526 1990.0 84.959969 2680.0 90.209061 2353.0 96.128754 2272.0 98.430717 2349.0 112.300453 2380.0 277.047211 365758.0 277.140564 10709.0 295.058258 15327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115115 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11(12(17)7-9)15-8-13(18)10-3-1-2-4-14(10)19-15/h1-8,16-17H INCHIAUX=CZYNUKPCSYBXCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115115 SCANS=12681 73.958076 3233.0 76.02256 2396.0 89.03933 15057.0 93.034126 3208.0 101.797813 2780.0 104.291603 3165.0 117.034462 4271.0 123.045059 13623.0 133.018387 5914.0 133.029388 133393.0 209.060669 36921.0 253.050613 213681.0 333.53952 2786.0 353.898651 2937.0 393.002167 3368.0 439.009766 2845.0 516.551819 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115116 PEPMASS=270.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(3-aminophenyl)-3-(4-methylthiophenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(C=CC(=O)c2cccc(N)c2)cc1 INCHI=InChI=1S/C16H15NOS/c1-19-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(17)11-13/h2-11H,17H2,1H3/b10-7+ INCHIAUX=MGWUMZFAYGKELJ-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115116 SCANS=12682 59.20092 2632.0 65.039093 87004.0 66.746643 3282.0 68.049973 65464.0 68.053917 5959.0 69.033913 3651.0 78.034317 3876.0 79.018417 7471.0 82.403511 4021.0 87.113052 2638.0 89.039513 3567.0 90.549828 3208.0 91.054291 36209.0 92.04969 207963.0 92.071411 3776.0 92.38076 4124.0 93.057564 47231.0 94.065773 5233.0 95.878891 3025.0 96.044487 4687.0 102.046463 112014.0 103.018303 5084.0 103.054253 19356.0 105.033653 48609.0 105.069992 203720.0 106.065086 33917.0 106.147217 3135.0 108.044403 18231.0 109.010963 42420.0 110.018219 3842.0 110.060226 80806.0 115.054359 290666.0 116.062187 824082.0 117.057297 16438.0 118.065178 46849.0 120.044563 2457714.0 124.03421 17479.0 125.041656 27772.0 130.041458 60712.0 131.049286 30570.0 133.01091 15130.0 133.064819 3819.0 134.018616 1052348.0 135.02626 15098.0 145.052185 63540.0 146.050293 4581.0 146.06015 120280.0 147.026321 115366.0 148.033997 5036.0 149.04216 1446079.0 151.020874 6953.0 153.036896 51920.0 153.068909 3386.0 157.981094 3860.0 161.004852 31215.0 162.013763 49649.0 163.021439 4102.0 175.455231 3406.0 177.037033 1090338.0 178.077911 133419.0 180.081161 18792.0 181.088943 5029.0 182.0961 6658.0 193.089035 24699.0 194.096542 104638.0 195.104111 47102.0 204.082169 25340.0 205.064285 22295.0 205.08815 15637.0 206.072495 20967.0 209.041626 5132.0 210.049789 19824.0 212.051346 3370.0 222.0914 123476.0 223.098969 28779.0 225.07486 10619.0 226.068069 35455.0 227.075943 56168.0 236.053741 7064.0 237.037262 4134.0 237.060608 28536.0 238.044403 11557.0 238.068832 23403.0 239.051697 4222.0 252.083954 26933.0 253.067657 5314.0 254.063461 97348.0 255.071213 56249.0 270.094727 3896637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115117 PEPMASS=292.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(3-aminophenyl)-3-(4-methylthiophenyl)prop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(C=CC(=O)c2cccc(N)c2)cc1 INCHI=InChI=1S/C16H15NOS/c1-19-15-8-5-12(6-9-15)7-10-16(18)13-3-2-4-14(17)11-13/h2-11H,17H2,1H3/b10-7+ INCHIAUX=MGWUMZFAYGKELJ-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115117 SCANS=12683 56.58762 2233.0 82.401001 2194.0 104.285339 2446.0 104.296356 2065.0 125.723633 2209.0 127.995758 4731.0 141.919556 2454.0 197.118668 2433.0 204.273224 2562.0 208.279099 2158.0 269.056122 13195.0 292.076355 160490.0 292.192749 2274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115118 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-13-14(10-12)21-16(17(20-2)15(13)18)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=CNDZOPXQZSXGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115118 SCANS=12684 50.107849 2407.0 50.15414 3058.0 52.841209 2830.0 56.408791 2484.0 61.291439 2814.0 78.436241 3141.0 78.723221 2588.0 83.444267 2626.0 84.959892 4845.0 91.540733 2910.0 92.372803 3104.0 105.033447 13931.0 107.013023 3993.0 108.056953 5435.0 121.028557 22175.0 121.065086 3211.0 135.043961 32976.0 140.12291 3212.0 141.068665 3950.0 148.051819 22369.0 151.039673 3300.0 169.064499 11295.0 181.064819 54447.0 197.059845 92641.0 209.059204 6016.0 211.075867 47333.0 225.054474 258541.0 236.947006 11495.0 237.054443 88134.0 237.080093 6113.0 239.070877 28774.0 240.07785 304563.0 251.068375 5948.0 252.041534 29021.0 253.049316 498303.0 259.965698 3231.0 267.064972 1863547.0 268.072754 1856868.0 273.588043 2849.0 283.096252 2766408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115119 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C17H14O4/c1-19-12-8-9-13-14(10-12)21-16(17(20-2)15(13)18)11-6-4-3-5-7-11/h3-10H,1-2H3 INCHIAUX=CNDZOPXQZSXGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115119 SCANS=12685 53.046341 2320.0 58.06263 2667.0 58.065651 48966.0 58.379631 2131.0 59.068989 4655.0 63.89909 2184.0 76.230469 2350.0 78.731781 2824.0 84.154503 2441.0 90.770699 2338.0 91.054428 116948.0 92.057823 52296.0 92.37793 3081.0 100.116852 2687.0 115.912033 2252.0 136.209824 2312.0 172.768692 2408.0 191.85144 2736.0 212.237244 11618.0 213.240479 14211.0 215.213913 2741.0 230.423492 2323.0 236.923141 2277.0 290.054199 22543.0 305.078003 509522.0 305.161163 11767.0 305.302643 125980.0 323.08844 3492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115120 PEPMASS=385.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-(3-chloro-4-methylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan-1-on e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C20H17ClN2O2S/c1-13-8-9-16(11-17(13)21)25-19-10-14(2)22-20(23-19)26-12-18(24)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3 INCHIAUX=UWNYGWXXKGLNQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115120 SCANS=12686 50.015591 25476.0 51.02343 49279.0 53.002708 5936.0 53.03907 251635.0 55.018372 20320.0 57.832802 2991.0 63.565899 3146.0 65.038986 50506.0 66.034309 4228.0 67.018227 60332.0 77.03878 49632.0 81.033684 51138.0 84.044594 101736.0 89.038857 16393.0 91.054359 1016770.0 93.044968 3662.0 94.962288 3156.0 95.049217 224822.0 105.033478 4508011.0 107.048943 7366.0 109.039467 32748.0 109.064423 3861.0 116.049988 3411.0 118.064758 6898.0 119.04908 44581.0 121.010712 4504.0 123.026649 4378.0 124.063164 17993.0 125.016022 82895.0 127.030807 129883.0 129.977921 3294.0 134.018524 5407.0 135.026123 73199.0 139.031082 22650.0 142.018204 48205.0 142.037842 6580.0 143.013916 3644.0 143.024963 23284.0 144.081619 10796.0 147.026611 19731.0 148.021576 7856.0 151.020798 14764.0 152.02597 52178.0 154.019501 5685.0 155.025833 64683.0 160.021576 20998.0 165.021378 5190.0 166.041351 24735.0 171.025894 4054.0 173.029663 4906.0 174.037048 80942.0 182.990143 81902.0 183.998566 7829.0 184.021103 4130.0 188.053574 23254.0 192.021408 7356.0 193.016022 61567.0 195.998535 4660.0 197.0065 5475.0 198.079117 12964.0 199.087418 23309.0 201.048019 4174.0 205.052658 4591.0 208.052338 7819.0 211.085876 27566.0 212.093994 92082.0 216.048004 22199.0 219.032349 3982.0 219.068527 4928.0 222.985687 4693.0 223.009506 15704.0 225.048035 16666.0 227.082642 4719.0 228.05719 4727.0 233.047195 89760.0 233.070541 5115.0 235.063553 20606.0 237.024109 24176.0 238.032135 18000.0 243.058975 22673.0 245.047409 4955.0 245.074249 19247.0 246.055939 29571.0 247.062332 72607.0 251.058319 16755.0 265.019226 139204.0 267.035461 33667.0 275.058228 24324.0 279.03479 97808.0 279.066498 5223.0 280.043243 26957.0 284.029755 38448.0 301.055847 53062.0 323.092621 15794.0 351.087799 4143.0 367.065582 76299.0 385.076538 3185072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115121 PEPMASS=407.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-(3-chloro-4-methylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan-1-on e CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C20H17ClN2O2S/c1-13-8-9-16(11-17(13)21)25-19-10-14(2)22-20(23-19)26-12-18(24)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3 INCHIAUX=UWNYGWXXKGLNQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115121 SCANS=12687 66.119537 2216.0 68.084763 2405.0 70.684357 2361.0 78.939499 2450.0 92.581497 2618.0 106.415024 2627.0 118.179947 2399.0 123.54982 2706.0 126.65139 3408.0 201.949631 2484.0 321.901733 2531.0 407.058441 1178171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115122 PEPMASS=383.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[6-(3-chloro-4-methylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan-1-on e CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C20H17ClN2O2S/c1-13-8-9-16(11-17(13)21)25-19-10-14(2)22-20(23-19)26-12-18(24)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3 INCHIAUX=UWNYGWXXKGLNQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115122 SCANS=12688 68.702927 2402.0 70.408432 2426.0 73.955048 1962.0 82.40406 3336.0 85.146187 2892.0 92.381813 3331.0 99.897331 2493.0 99.926193 3533.0 104.28923 2839.0 118.652367 2327.0 118.662949 2631.0 137.006332 5165.0 137.185623 2366.0 141.011765 2626.0 143.008408 12453.0 158.987717 2432.0 165.069122 2207.0 169.56633 2471.0 186.562637 2272.0 192.543396 2335.0 209.073441 8086.0 231.023972 13100.0 241.063721 4946.0 245.048615 17804.0 246.047516 4828.0 266.985046 9199.0 274.040924 4541.0 278.028564 94989.0 306.070435 4006.0 315.002197 12702.0 316.981873 4532.0 349.072693 9866.0 382.976288 15983.0 383.062439 216991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115123 PEPMASS=398.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-({2-[4-(tert-butyl)phenyl]quinazolin-4-yl}amino)benzoic acid, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-25(2,3)18-12-8-16(9-13-18)22-27-21-7-5-4-6-20(21)23(28-22)26-19-14-10-17(11-15-19)24(29)30/h4-15H,1-3H3,(H,29,30)(H,26,27,28) INCHIAUX=ZNSUGEQEFLIXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115123 SCANS=12689 57.070309 324175.0 63.593559 3013.0 118.65062 4584.0 158.970795 3530.0 180.080612 29114.0 183.697922 3363.0 205.075653 439201.0 208.666794 6132.0 208.686462 4690.0 220.085846 14970.0 220.640579 3703.0 224.070282 13322.0 231.091751 36127.0 245.107025 45918.0 246.114044 52431.0 261.137939 125917.0 264.07605 20667.0 296.117523 36728.0 297.125305 13318.0 298.133118 202584.0 324.110229 14056.0 324.147827 35313.0 329.114136 5587.0 338.164154 91471.0 339.172363 22000.0 340.107635 3927.0 341.114288 3826.0 342.122864 1211689.0 352.179718 6510.0 354.196594 47545.0 355.129944 64006.0 368.138397 1204267.0 373.105042 162088.0 382.154083 2659654.0 383.161896 649820.0 398.185455 5251386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115124 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-({2-[4-(tert-butyl)phenyl]quinazolin-4-yl}amino)benzoic acid, chloride CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-25(2,3)18-12-8-16(9-13-18)22-27-21-7-5-4-6-20(21)23(28-22)26-19-14-10-17(11-15-19)24(29)30/h4-15H,1-3H3,(H,29,30)(H,26,27,28) INCHIAUX=ZNSUGEQEFLIXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115124 SCANS=12690 58.698971 2388.0 61.987888 3293.0 63.7421 2313.0 67.454971 2644.0 69.848152 2496.0 82.403358 3811.0 90.883324 2850.0 140.925598 3032.0 169.923874 2716.0 191.946976 3541.0 193.076584 3464.0 217.26149 3481.0 275.155518 4710.0 276.15033 31030.0 322.135468 20282.0 331.982117 5068.0 336.150848 552085.0 337.158783 23110.0 350.166168 20696.0 352.181946 807696.0 366.124084 6249.0 369.147522 62583.0 380.140656 276718.0 381.147217 6260.0 396.171783 1601737.0 413.139282 24621.0 544.924438 2639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115125 PEPMASS=396.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26) INCHIAUX=PKNRUVGZMHRLOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115125 SCANS=12691 52.018799 143619.0 53.039169 547454.0 53.218578 148782.0 54.034279 2211790.0 55.018509 233510.0 60.94566 110038.0 63.484631 120140.0 65.038902 930986.0 66.034233 672190.0 67.018303 208151.0 67.054573 212767.0 68.013451 745394.0 69.033997 281214.0 71.049393 127732.0 72.058617 136762.0 75.044403 292380.0 77.03933 176452.0 78.046661 504269.0 79.049202 177873.0 79.054527 5537077.0 81.033707 2497882.0 81.045059 2333304.0 81.070213 2810496.0 82.029068 2321314.0 82.041718 282220.0 83.049217 499119.0 83.060638 5991395.0 85.028862 166839.0 91.054489 496484.0 93.033577 580766.0 94.041527 716004.0 95.049217 1114839.0 96.056992 1818770.0 97.028419 164995.0 97.076439 263412.0 98.03624 172160.0 104.270576 147048.0 105.033302 257896.0 106.064919 235192.0 107.04911 650372.0 108.056839 778258.0 109.028648 609227.0 109.039619 3207767.0 109.064842 4758493.0 110.034637 120207.0 111.044243 247314.0 111.08049 1692298.0 113.023201 1442952.0 113.059288 920942.0 120.04435 869020.0 121.028389 3975855.0 122.036102 3247934.0 123.044197 299492.0 124.041649 198369.0 124.051918 5975045.0 125.06002 227443.0 127.050201 132471400.0 128.046722 2959313.0 129.054291 255793.0 135.043915 1635728.0 136.192917 127974.0 137.023315 942144.0 138.067627 816174.0 139.039459 1459807.0 139.075378 12154722.0 141.018295 2670544.0 141.054306 174071.0 143.070557 1067390.0 146.023636 763923.0 151.039795 973090.0 152.046707 13449390.0 154.02594 118296.0 154.062454 6235607.0 155.033859 185520.0 156.041565 4540686.0 157.076324 513296.0 163.039047 2069524.0 166.024872 159223.0 167.07074 588017.0 169.085968 780226.0 170.057327 163996.0 171.065659 236971.0 172.087143 648530.0 178.049728 291234.0 179.034241 481059.0 180.041809 574725.0 180.081161 1197604.0 181.049377 3789148.0 181.08876 716140.0 184.036591 1966457.0 184.086304 284542.0 185.082428 1303386.0 187.086548 642420.0 194.081299 207847.0 195.06517 191924208.0 196.07605 306520.0 200.081802 2121696.0 201.089935 263155.0 203.082947 201504.0 208.075699 200666.0 209.082977 926119.0 212.071793 133917.0 224.070419 11367530.0 226.086273 894139.0 228.076233 798463.0 236.070145 1235413.0 237.076874 931087.0 240.065063 5270547.0 254.080704 2983317.0 255.08783 300811.0 270.112061 38878072.0 273.049896 901800.0 303.097656 859038.0 314.101532 4946960.0 334.119293 169485.0 352.165497 763284.0 366.106323 147747.0 376.987335 147329.0 378.142822 304273.0 380.123901 253766.0 381.131927 514176.0 396.154907 202238208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115126 PEPMASS=394.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26) INCHIAUX=PKNRUVGZMHRLOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115126 SCANS=12692 54.2999 2263.0 54.772652 2280.0 55.47411 1962.0 57.328369 2149.0 57.922649 2516.0 65.039703 2346.0 66.744202 2497.0 80.973793 2334.0 92.382446 3372.0 120.009087 10670.0 135.033081 8802.0 136.211395 2297.0 137.024338 11964.0 200.082794 4489.0 260.056122 2511.0 313.330872 2316.0 320.067505 11711.0 349.071198 5532.0 364.093689 17300.0 379.117615 10613.0 394.140564 93554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115127 PEPMASS=418.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26) INCHIAUX=PKNRUVGZMHRLOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115127 SCANS=12693 56.772999 2205.0 60.46629 2352.0 71.703003 2406.0 92.370087 2678.0 121.935333 2623.0 183.565155 2635.0 203.958588 2210.0 418.136902 894911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115128 PEPMASS=430.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H21N3O5/c1-24-10-9-22-20(24)18(25)13-5-7-15(8-6-13)23-21(26)14-11-16(27-2)19(29-4)17(12-14)28-3/h5-12H,1-4H3,(H,23,26) INCHIAUX=PKNRUVGZMHRLOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115128 SCANS=12694 56.524658 2061.0 81.034462 2884.0 82.402687 2783.0 89.616302 2359.0 104.290131 2922.0 120.00856 2943.0 135.321426 2388.0 136.214172 4179.0 137.024338 3432.0 141.646942 2575.0 141.909378 2512.0 148.125488 3296.0 161.258209 2699.0 191.376053 2503.0 200.082993 3128.0 320.069214 3529.0 346.085693 3192.0 364.094269 27771.0 390.657623 2754.0 394.1409 84532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115129 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-(phenylamino)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccccc2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-20-16-9-8-13(12-17(16)21-2)15(19)10-11-18-14-6-4-3-5-7-14/h3-9,12,18H,10-11H2,1-2H3 INCHIAUX=RADHEHXXUJTRGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115129 SCANS=12695 51.023331 6526.0 53.039051 28041.0 56.96524 2659.0 66.744339 3709.0 70.524422 2815.0 73.956459 3198.0 77.038933 17162.0 78.046516 15605.0 79.054413 170564.0 81.033836 4703.0 84.959862 2952.0 92.377197 2911.0 95.049263 17420.0 101.356117 3456.0 104.049263 6530.0 105.044937 4310.0 105.783043 5213.0 106.065033 6458133.0 106.347847 6419.0 124.051537 42625.0 139.074997 52752.0 144.080475 4962.0 168.968842 3244.0 172.076096 5333.0 181.085617 330571.0 286.143982 14663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115130 PEPMASS=269.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H20N2O/c20-17(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20) INCHIAUX=VMQLWVGHPWFHEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115130 SCANS=12696 51.02364 7279.0 55.583698 3540.0 66.73127 4582.0 77.038307 27906.0 79.054482 531749.0 81.033737 4672.0 91.054527 3700.0 92.36129 4660.0 93.070107 7947.0 95.049049 28882.0 103.054176 383258.0 104.062431 4504.0 104.26918 4348.0 105.06987 15841661.0 122.096359 2594463.0 130.065399 29415.0 146.096558 41811.0 148.075287 62499.0 251.200699 4543.0 269.16449 3409168.0 273.621185 3872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115131 PEPMASS=291.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H20N2O/c20-17(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20) INCHIAUX=VMQLWVGHPWFHEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115131 SCANS=12697 50.113369 2979.0 52.54092 2442.0 66.732002 3089.0 66.754494 2375.0 68.154694 2317.0 85.530487 2438.0 160.649597 2283.0 291.146484 3164770.0 292.432007 3711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115132 PEPMASS=313.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H20N2O/c20-17(18-13-11-15-7-3-1-4-8-15)19-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,18,19,20) INCHIAUX=VMQLWVGHPWFHEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115132 SCANS=12698 66.885139 2030.0 69.855164 2521.0 73.950073 2959.0 82.3937 2144.0 87.008186 2837.0 90.284897 2000.0 102.227928 2458.0 104.28035 2549.0 125.381477 2145.0 130.589417 2019.0 135.083023 2053.0 142.2836 2201.0 146.961166 5414.0 166.789642 2325.0 176.961166 3018.0 199.007721 2782.0 274.744202 2232.0 276.889191 4223.0 312.910614 3826.0 313.147827 4729.0 313.201691 3810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115133 PEPMASS=294.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C19H19NO2/c1-2-3-11-16-18(21)15-12-7-8-13-17(15)20(19(16)22)14-9-5-4-6-10-14/h4-10,12-13,21H,2-3,11H2,1H3 INCHIAUX=WCOCVJTYTQHQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115133 SCANS=12699 55.01833 17454.0 55.73138 2663.0 56.87851 2620.0 57.070358 13369.0 60.958229 5883.0 69.033882 3450.0 86.329391 2945.0 91.054543 6261.0 91.129417 2728.0 95.049393 3556.0 95.900459 2674.0 103.054482 3461.0 104.049393 31620.0 123.790161 2768.0 125.059357 4489.0 130.064728 27419.0 131.048981 31781.0 146.023651 13337.0 146.059982 11521.0 158.059998 296722.0 159.067535 6840.0 167.072784 16506.0 168.08078 32504.0 170.059845 4467.0 172.07605 5099.0 173.047058 5457.0 174.054657 21878.0 180.080856 3636.0 182.096085 21400.0 184.075745 73601.0 185.083618 30516.0 186.055252 14774.0 194.09697 24244.0 195.068192 37646.0 196.075668 1315636.0 198.091507 14794.0 200.106567 44019.0 204.080154 11169.0 205.015472 3111.0 206.096741 5479.0 208.075638 6080.0 218.116653 5043.0 222.091293 33492.0 222.580765 2737.0 234.091019 40232.0 236.071518 4550.0 238.085678 47271.0 248.069138 4729.0 250.086014 781714.0 251.093735 86961.0 252.10228 18526.0 262.070862 2766.0 264.101807 80674.0 266.117096 17068.0 278.115936 13974.0 292.133514 4793.0 294.148468 3292407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115134 PEPMASS=292.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C19H19NO2/c1-2-3-11-16-18(21)15-12-7-8-13-17(15)20(19(16)22)14-9-5-4-6-10-14/h4-10,12-13,21H,2-3,11H2,1H3 INCHIAUX=WCOCVJTYTQHQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115134 SCANS=12700 74.526154 2785.0 92.38205 2803.0 93.034508 169108.0 97.065521 3374.0 116.050194 12033.0 129.058594 12445.0 130.06665 3208.0 142.066437 5686.0 161.048599 27005.0 172.040298 32547.0 172.097351 4704.0 172.113342 83074.0 183.535263 3564.0 189.043945 2979.0 192.081406 4276.0 204.082138 10899.0 205.041138 2987.0 205.089752 149029.0 206.098175 25412.0 216.103333 68033.0 234.057083 5128.0 246.128998 4327.0 248.072403 45055.0 248.144714 15944.0 249.079666 38385.0 250.088318 4086.0 262.087738 11098.0 281.06955 291334.0 292.134674 2569947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115135 PEPMASS=316.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C19H19NO2/c1-2-3-11-16-18(21)15-12-7-8-13-17(15)20(19(16)22)14-9-5-4-6-10-14/h4-10,12-13,21H,2-3,11H2,1H3 INCHIAUX=WCOCVJTYTQHQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115135 SCANS=12701 53.370449 2165.0 56.458969 2249.0 56.965248 3781.0 65.823883 2357.0 68.909027 1969.0 69.638168 2493.0 82.389793 2199.0 84.959824 4943.0 102.564552 2413.0 104.268356 2234.0 119.337799 2659.0 150.545853 2599.0 316.130371 1001277.0 334.140656 4277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115136 PEPMASS=585.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C19H19NO2/c1-2-3-11-16-18(21)15-12-7-8-13-17(15)20(19(16)22)14-9-5-4-6-10-14/h4-10,12-13,21H,2-3,11H2,1H3 INCHIAUX=WCOCVJTYTQHQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115136 SCANS=12702 51.369091 2967.0 62.91367 2844.0 73.870003 2242.0 88.226936 2635.0 210.101929 5626.0 214.136368 2827.0 292.13504 12806.0 425.595551 3300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115137 PEPMASS=246.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-benzyl-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC12CCCCC1C(Cc1ccccc1)NCC2 INCHI=InChI=1S/C16H23NO/c18-16-9-5-4-8-14(16)15(17-11-10-16)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17-18H,4-5,8-12H2 INCHIAUX=ZNBXUIHEGUGLBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115137 SCANS=12703 50.761379 11526.0 53.039211 9225.0 55.054771 112845.0 62.736359 10944.0 65.039124 294452.0 65.510094 8652.0 67.054718 18291282.0 69.070343 788716.0 71.326813 9711.0 73.942863 13033.0 79.054527 222228.0 80.050247 14124.0 81.070229 2102427.0 82.065514 17502.0 83.073334 173277.0 83.085854 110317.0 90.941032 9513.0 91.054413 645832.0 92.365509 10052.0 93.069977 66194.0 94.065536 38371.0 94.077698 17004.0 95.073189 125936.0 95.085663 172224.0 103.054314 86014.0 104.049828 11017.0 104.601601 9075.0 104.95417 10303.0 105.069977 1628531.0 107.085541 345024.0 108.080841 760230.0 108.093361 25053.0 109.088013 384443.0 109.10128 13162426.0 111.116837 157380.0 115.054062 83061.0 117.057404 224972.0 117.069946 291062.0 118.064934 20070.0 118.637177 12912.0 119.085678 68975.0 120.080856 4015393.0 121.101562 10711.0 122.096283 97685.0 124.112473 108919.0 129.069855 329655.0 130.06514 127899.0 131.08551 104729.0 132.080856 3742367.0 134.096527 817910.0 136.112183 3121913.0 137.119995 6367419.0 141.070175 43550.0 143.086075 145247.0 146.096512 301524.0 155.086273 14785.0 157.101074 19141.0 183.117126 46057.0 199.1474 98571.0 200.143021 141514.0 226.159012 18150.0 228.174683 32826674.0 246.185196 16105144.0 250.458405 12124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115138 PEPMASS=228.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-benzyl-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC12CCCCC1C(Cc1ccccc1)NCC2 INCHI=InChI=1S/C16H23NO/c18-16-9-5-4-8-14(16)15(17-11-10-16)12-13-6-2-1-3-7-13/h1-3,6-7,14-15,17-18H,4-5,8-12H2 INCHIAUX=ZNBXUIHEGUGLBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115138 SCANS=12704 51.61417 3296.0 53.002949 3899.0 55.054771 45406.0 55.93499 16172.0 62.424431 3203.0 65.039101 114850.0 67.054733 5467037.0 68.049721 3663.0 69.065987 5690.0 69.07032 170372.0 72.937729 4414.0 79.054512 104067.0 80.049896 13374.0 80.06237 5751.0 81.070259 746070.0 82.065659 4833.0 83.073334 63745.0 83.085831 18929.0 90.181488 3236.0 90.94783 5248.0 91.054451 211234.0 93.069992 27576.0 94.065376 22739.0 94.077873 17392.0 95.073349 34587.0 95.085609 47450.0 96.081108 3683.0 103.054222 53655.0 103.338203 3592.0 105.07003 569245.0 107.085587 104705.0 108.08091 301053.0 108.093788 17331.0 109.089256 190906.0 109.101318 2367698.0 111.116966 41107.0 115.054359 34334.0 117.057503 118138.0 117.069923 74864.0 118.065353 6885.0 119.085609 22967.0 120.080887 904482.0 122.096428 35227.0 124.112343 25313.0 128.062073 5436.0 128.950653 5925.0 129.069962 94822.0 130.06517 51099.0 131.085663 22042.0 132.080887 682333.0 134.087601 3565.0 134.096497 147300.0 136.112213 782730.0 136.200836 4565.0 137.120026 1402602.0 141.069748 6222.0 143.085587 27181.0 146.096664 59099.0 163.940231 20386.0 181.950638 7564.0 183.116257 4491.0 186.956528 18633.0 199.147614 28702.0 200.143539 19507.0 226.159103 12641.0 228.174744 7418744.0 231.936279 3983.0 237.575531 3964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115139 PEPMASS=358.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(4-butylthiophenyl)amino]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCSc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H23NO3S/c1-2-3-12-25-17-7-5-16(6-8-17)21-11-10-18(22)15-4-9-19-20(13-15)24-14-23-19/h4-9,13,21H,2-3,10-12,14H2,1H3 INCHIAUX=ISFFJOFNLNXPLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115139 SCANS=12705 53.039059 3637.0 57.070339 23236.0 60.888748 3059.0 92.049637 6426.0 93.05719 3247.0 94.065208 77076.0 104.049187 28658.0 104.27977 3944.0 105.057297 61056.0 106.065369 11482.0 109.010353 29253.0 110.018402 25397.0 111.026207 79640.0 136.021362 40746.0 137.00383 3974.0 137.029343 535522.0 138.03717 1597931.0 139.041245 3592.0 149.024094 6123.0 151.045456 6039.0 163.039352 4772.0 164.043365 3861.0 165.05455 31671.0 166.08046 3973.0 193.092957 11578.0 193.399277 4188.0 194.09967 6127388.0 195.102859 43022.0 297.316376 3402.0 347.869812 3024.0 358.142395 87870.0 367.041473 2808.0 376.154022 5620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115140 PEPMASS=357.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-[(4-butylthiophenyl)amino]propan-1-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCSc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H23NO3S/c1-2-3-12-25-17-7-5-16(6-8-17)21-11-10-18(22)15-4-9-19-20(13-15)24-14-23-19/h4-9,13,21H,2-3,10-12,14H2,1H3 INCHIAUX=ISFFJOFNLNXPLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115140 SCANS=12706 51.66655 2633.0 55.01823 2817.0 57.07024 11719.0 90.976593 3786.0 92.377449 3150.0 93.05735 4741.0 94.06498 4856.0 99.505623 2457.0 105.056686 2845.0 106.064934 17619.0 111.026398 5378.0 119.048439 3088.0 119.072304 3513.0 122.036377 28756.0 122.498283 2777.0 124.021507 4687.0 125.029404 26997.0 131.321259 3178.0 136.0215 161195.0 137.029373 265622.0 138.037094 199567.0 147.043793 19611.0 149.023224 78786.0 150.026199 4347.0 150.037354 52544.0 151.044769 5166.0 163.038818 168874.0 164.046524 114986.0 177.054382 37288.0 181.092056 25788.0 182.617203 2825.0 193.091843 206803.0 194.099686 964056.0 207.106873 11136.0 208.115448 5566.0 220.933853 4777.0 288.921448 3972.0 300.067871 56129.0 303.199615 13600.0 338.120636 28945.0 357.138702 1015119.0 404.351929 2685.0 511.747131 3453.0 622.244263 3126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115141 PEPMASS=210.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(3-methoxyphenyl)-2-[(methylethyl)amino]ethan-1-ol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)CNC(C)C)c1 INCHI=InChI=1S/C12H19NO2/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,12-14H,8H2,1-3H3 INCHIAUX=JZRMOFFUDLPSGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115141 SCANS=12707 65.039124 8649.0 67.054733 4029.0 72.0811 39737.0 77.039062 5656.0 79.054466 30226.0 84.959831 3985.0 85.280197 3620.0 87.526543 3423.0 90.046738 3801.0 91.054337 530645.0 92.102898 3503.0 92.377747 3703.0 93.070007 216283.0 94.042084 3854.0 95.049522 4588.0 95.085663 7564.0 103.05426 91998.0 105.061737 6973.0 105.069832 193132.0 106.065338 5506.0 107.049263 6622.0 107.072823 17527.0 108.0569 240368.0 109.06469 26582.0 117.057251 78903.0 118.040993 61628.0 118.065086 2732270.0 119.072937 317408.0 120.044777 7064.0 120.080498 51911.0 121.064751 1749412.0 123.080353 1096660.0 133.064682 177288.0 133.073685 3051.0 134.060165 25950.0 135.067795 651000.0 147.080994 5000.0 149.083481 15921.0 149.618317 4670.0 150.091309 5981954.0 150.567444 5690.0 151.0755 5342.0 160.088104 16407.0 175.111465 80340.0 177.116196 3802.0 192.138123 4906696.0 210.148621 731044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115142 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(3-methoxyphenyl)-2-[(methylethyl)amino]ethan-1-ol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)CNC(C)C)c1 INCHI=InChI=1S/C12H19NO2/c1-9(2)13-8-12(14)10-5-4-6-11(7-10)15-3/h4-7,9,12-14H,8H2,1-3H3 INCHIAUX=JZRMOFFUDLPSGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115142 SCANS=12708 56.520802 2659.0 60.742081 3120.0 65.039146 5640.0 67.815819 2859.0 78.748657 2747.0 79.05455 17547.0 82.402161 3583.0 91.054359 306551.0 93.069977 117702.0 99.198509 3032.0 103.054268 55408.0 104.293167 3594.0 105.061897 3786.0 105.069893 93344.0 106.065163 4425.0 107.04921 2898.0 107.073059 5351.0 108.056938 147858.0 109.064758 11309.0 117.057266 45310.0 118.042091 40069.0 118.065086 1521446.0 118.661797 3616.0 119.072952 203697.0 120.04493 4603.0 120.080681 27440.0 121.064774 983980.0 123.080368 579395.0 123.9646 4076.0 133.064743 107565.0 134.05957 7172.0 135.06781 361566.0 135.079422 14757.0 136.216919 3110.0 149.08374 6863.0 150.091309 3437836.0 160.087906 4114.0 175.11145 54863.0 192.138153 2571363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115143 PEPMASS=300.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)c1ccc(OC)c(OC)c1)c1ccccc1C INCHI=InChI=1S/C18H21NO3/c1-5-19(15-9-7-6-8-13(15)2)18(20)14-10-11-16(21-3)17(12-14)22-4/h6-12H,5H2,1-4H3 INCHIAUX=FQTHQCIXDOKIDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115143 SCANS=12709 51.023411 5032.0 53.039028 20771.0 55.018391 5270.0 57.745449 3171.0 58.327881 2878.0 65.038918 75792.0 66.046677 38350.0 67.054459 35723.0 68.026299 3882.0 68.997467 27162.0 69.033768 12372.0 73.946999 4349.0 77.038963 15612.0 78.046562 5417.0 79.054413 244884.0 81.033699 17536.0 81.070084 36086.0 82.041519 5546.0 82.392967 3590.0 83.049232 5083.0 87.215309 3426.0 91.05423 443235.0 94.041344 91449.0 95.049042 27662.0 97.028343 4455.0 98.036133 29736.0 105.033249 30515.0 105.044121 4186.0 105.196899 3175.0 106.041382 64099.0 106.064957 758479.0 107.012932 4004.0 107.048973 50704.0 109.028328 67322.0 109.064667 175255.0 111.007874 25221.0 116.049232 125947.0 119.036453 6552.0 119.059868 37986.0 121.028389 15752.0 122.036041 124038.0 124.051643 53693.0 126.031013 94778.0 126.040733 5914.0 132.044052 98344.0 134.059814 4562296.0 134.095978 100821.0 137.023544 5192.0 137.059402 7456.0 141.054138 31541.0 152.070419 13831.0 154.025513 26406.0 155.070114 124224.0 155.084717 4573.0 162.091019 1389809.0 164.070404 64420.0 165.054276 3467895.0 192.101013 5095.0 209.678207 7631.0 254.117218 6875.0 300.158539 3823906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115144 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-ethyl-N-(2-methylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)c1ccc(OC)c(OC)c1)c1ccccc1C INCHI=InChI=1S/C18H21NO3/c1-5-19(15-9-7-6-8-13(15)2)18(20)14-10-11-16(21-3)17(12-14)22-4/h6-12H,5H2,1-4H3 INCHIAUX=FQTHQCIXDOKIDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115144 SCANS=12710 55.535252 2511.0 62.304909 2266.0 65.03891 21097.0 66.042313 5025.0 66.399834 2368.0 67.054771 6434.0 68.326012 2841.0 83.245651 3137.0 91.054176 43220.0 92.057808 24778.0 92.368599 3067.0 96.052589 2660.0 100.531326 2722.0 103.054001 6553.0 104.280273 2981.0 109.064919 12938.0 110.067833 5209.0 119.049019 793792.0 120.052353 490268.0 126.210091 2866.0 144.080795 48062.0 155.072052 3168.0 156.079773 4739.0 158.096161 9781.0 159.067719 11083.0 160.075378 4955.0 161.079575 3084.0 162.090942 3069.0 172.075348 202470.0 174.090988 163092.0 175.094116 3869.0 186.090759 73448.0 187.098648 710309.0 188.1073 10432.0 278.876862 2629.0 305.134338 5781.0 322.139313 2093776.0 340.150787 19343.0 363.118622 4928.0 363.16687 105543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115145 PEPMASS=207.585 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(6-methylbenzothiazol-2-yl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5ccccc5C4)cc3)sc2c1 INCHI=InChI=1S/C25H23N3OS/c1-17-6-11-22-23(14-17)30-25(27-22)19-7-9-21(10-8-19)26-24(29)16-28-13-12-18-4-2-3-5-20(18)15-28/h2-11,14H,12-13,15-16H2,1H3,(H,26,29) INCHIAUX=APXDTKKZIFBNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115145 SCANS=12711 79.054443 701751.0 80.057854 221066.0 80.46859 36090.0 84.959869 170302.0 91.054329 1916703.0 92.057449 578563.0 93.070198 45339.0 103.054123 389596.0 104.05764 160658.0 105.069847 7148061.0 106.072906 2305244.0 107.076073 94281.0 115.054192 714634.0 116.062576 1569968.0 117.070419 2901791.0 118.05265 280883.0 118.064934 1270323.0 118.073441 1285587.0 119.055611 62126.0 119.070068 486582.0 119.08548 3479477.0 120.088783 1581622.0 121.092346 36999.0 123.026268 1073437.0 124.020653 38031.0 124.030151 427550.0 125.022072 316581.0 127.04319 189477.0 127.544922 479526.0 128.041504 181754.0 128.062241 84316.0 129.069931 1008237.0 130.065094 790029.0 130.073792 250551.0 131.07309 3399515.0 132.078339 1455701.0 133.088654 6166209.0 134.09201 2847287.0 135.095169 166046.0 137.707306 36998.0 144.080627 1172297.0 144.092682 56449.0 145.083954 668338.0 146.096344 11765690.0 147.099777 5589276.0 147.11879 50867.0 148.102768 345221.0 155.554047 1354257.0 156.055374 3349251.0 156.551895 1505321.0 157.054581 51235.0 179.074234 35276.0 179.576141 217944.0 185.532684 40788.0 208.086761 12319194.0 208.585281 6367691.0 209.085373 745308.0 212.809662 35649.0 213.059601 140821.0 214.064697 284459.0 215.072556 45536.0 218.082474 40217.0 224.053955 35553.0 225.058289 64674.0 226.055832 178678.0 227.058899 223567.0 228.050766 61131.0 239.075592 472897.0 240.073975 1296901.0 241.078827 17106638.0 242.082306 23716676.0 243.074265 9269066.0 244.07901 749299.0 251.062149 264311.0 252.066788 386400.0 253.079483 2697444.0 254.082138 4474608.0 255.07457 1590080.0 256.078857 166211.0 267.058289 1401614.0 268.061554 2457608.0 269.054199 685013.0 269.074554 502973.0 270.077454 1357142.0 271.069458 554102.0 273.462067 36062.0 281.073914 2547518.0 282.076935 4732107.0 283.070892 2108352.0 284.076263 79391.0 296.084625 84300.0 297.087646 427299.0 298.097534 74026.0 299.102936 212700.0 310.100128 684765.0 311.10318 1655202.0 312.098419 879705.0 313.098694 63178.0 358.144379 132567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115146 PEPMASS=414.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(6-methylbenzothiazol-2-yl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5ccccc5C4)cc3)sc2c1 INCHI=InChI=1S/C25H23N3OS/c1-17-6-11-22-23(14-17)30-25(27-22)19-7-9-21(10-8-19)26-24(29)16-28-13-12-18-4-2-3-5-20(18)15-28/h2-11,14H,12-13,15-16H2,1H3,(H,26,29) INCHIAUX=APXDTKKZIFBNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115146 SCANS=12712 55.966541 3317.0 58.346561 3401.0 59.254871 3126.0 79.054466 18857.0 91.04837 6212.0 91.054367 175496.0 93.070251 5542.0 97.294403 3783.0 101.794678 3478.0 103.054024 14155.0 104.061783 3380.0 105.069847 241848.0 107.981483 4304.0 112.309158 4619.0 115.054123 93509.0 117.069817 671153.0 118.065063 18910.0 118.07785 28834.0 118.627586 3966.0 119.085487 592225.0 123.02684 3606.0 128.061676 7632.0 129.069733 123767.0 129.985123 3668.0 130.064972 86562.0 131.072906 494018.0 144.080856 266842.0 145.088226 21398.0 146.096375 8792176.0 159.73494 4095.0 181.658981 3970.0 212.204163 3763.0 241.079025 69668.0 253.079407 88679.0 267.058044 148761.0 281.921661 3589.0 310.099884 14048.0 317.779083 3807.0 364.613434 4104.0 414.16275 2458185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115147 PEPMASS=412.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(6-methylbenzothiazol-2-yl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5ccccc5C4)cc3)sc2c1 INCHI=InChI=1S/C25H23N3OS/c1-17-6-11-22-23(14-17)30-25(27-22)19-7-9-21(10-8-19)26-24(29)16-28-13-12-18-4-2-3-5-20(18)15-28/h2-11,14H,12-13,15-16H2,1H3,(H,26,29) INCHIAUX=APXDTKKZIFBNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115147 SCANS=12713 54.3806 2326.0 82.416473 2421.0 104.312111 2594.0 106.146049 2736.0 118.676964 3075.0 123.014397 4089.0 125.889771 2615.0 127.32132 2526.0 130.067017 4020.0 136.238495 2975.0 144.081848 3104.0 149.787949 2325.0 239.064682 588914.0 279.059448 31825.0 308.177673 2463.0 321.986816 2483.0 412.148804 432242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115148 PEPMASS=448.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(6-methylbenzothiazol-2-yl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5ccccc5C4)cc3)sc2c1 INCHI=InChI=1S/C25H23N3OS/c1-17-6-11-22-23(14-17)30-25(27-22)19-7-9-21(10-8-19)26-24(29)16-28-13-12-18-4-2-3-5-20(18)15-28/h2-11,14H,12-13,15-16H2,1H3,(H,26,29) INCHIAUX=APXDTKKZIFBNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115148 SCANS=12714 53.00703 2564.0 53.320992 2728.0 61.988129 10225.0 67.239067 2454.0 90.599007 2256.0 92.388344 2964.0 98.648354 2396.0 104.297127 2771.0 131.422455 2394.0 136.059479 2232.0 146.962631 2775.0 168.013565 2121.0 234.382614 2999.0 239.066086 2954.0 275.603302 2666.0 327.351013 2460.0 434.183533 2484.0 455.237854 2648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115149 PEPMASS=543.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-({[(2-chlorophenyl)methyl]benzylamino}[1-(2-methoxyethyl)(1,2,3,4-tetraazol- 5-yl)]methyl)-6-ethylhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1 INCHI=InChI=1S/C30H31ClN6O2/c1-3-21-13-14-27-24(17-21)18-25(30(38)32-27)28(29-33-34-35-37(29)15-16-39-2)36(19-22-9-5-4-6-10-22)20-23-11-7-8-12-26(23)31/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,32,38) INCHIAUX=DGKINAKEQFDZFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115149 SCANS=12715 52.893341 3470.0 55.154812 4565.0 57.87793 3456.0 59.049702 49675.0 65.038933 44233.0 65.041809 2848.0 72.044937 6348.0 73.947777 3693.0 89.038933 14022.0 91.054466 1291209.0 92.370697 3999.0 111.055717 7516.0 112.452797 3151.0 115.054573 4202.0 125.015312 538482.0 130.065262 50669.0 143.061264 4230.0 143.073135 21686.0 149.777924 3277.0 155.060089 3851.0 156.044754 5590.0 156.081116 13378.0 157.052292 6615.0 158.060181 109765.0 158.096466 267936.0 165.070206 20714.0 166.04216 3580.0 171.068466 12406.0 171.091797 19594.0 172.076019 8110.0 174.091293 33386.0 178.077286 14144.0 179.085709 85897.0 180.079651 3732.0 180.093872 48975.0 181.075272 4476.0 183.067871 17364.0 183.092239 5915.0 186.0914 1103203.0 191.676437 3966.0 196.063263 6662.0 197.071487 5949.0 198.090332 25511.0 199.087128 25416.0 201.102692 7117.0 211.087143 21775.0 212.097 3955.0 213.102386 27369.0 215.062393 50558.0 223.07309 3789.0 224.081833 17960.0 224.119949 3766.0 225.102509 26547.0 226.097839 15212.0 227.117508 27362.0 230.073715 21268.0 239.105499 7458.0 240.11264 7905.0 246.127594 18494.0 252.113861 6831.0 254.128418 12345.0 254.778992 3731.0 264.138763 3595.0 284.139679 32181.0 288.123932 3613.0 312.145355 179334.0 325.112823 4256.0 415.157013 1499806.0 524.252991 3555.0 543.230347 4838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115150 PEPMASS=541.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-({[(2-chlorophenyl)methyl]benzylamino}[1-(2-methoxyethyl)(1,2,3,4-tetraazol- 5-yl)]methyl)-6-ethylhydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1 INCHI=InChI=1S/C30H31ClN6O2/c1-3-21-13-14-27-24(17-21)18-25(30(38)32-27)28(29-33-34-35-37(29)15-16-39-2)36(19-22-9-5-4-6-10-22)20-23-11-7-8-12-26(23)31/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,32,38) INCHIAUX=DGKINAKEQFDZFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115150 SCANS=12716 61.894501 2594.0 67.030098 12304.0 68.995483 3128.0 73.963402 3098.0 74.086441 2769.0 82.408073 3367.0 83.025101 23872.0 83.036133 2833.0 92.384697 2595.0 95.566856 2942.0 99.05645 572484.0 125.016258 41000.0 140.492874 3175.0 182.04863 48662.0 182.084625 4886.0 197.072083 577799.0 200.8815 14673.0 201.269073 2884.0 210.079865 62751.0 211.087555 23260.0 214.038528 21536.0 224.083542 4149.0 272.099731 3003.0 278.986023 5301.0 287.120117 17040.0 292.983215 2948.0 304.085815 4259.0 311.13916 25716.0 312.111755 4904.0 312.147247 23474.0 325.141998 691605.0 372.169037 25156.0 387.182526 10984.0 413.141907 34118.0 415.188416 88891.0 416.196686 4673.0 416.97702 14739.0 436.983154 5591.0 449.153534 4062.0 541.213257 164962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115151 PEPMASS=565.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-({[(2-chlorophenyl)methyl]benzylamino}[1-(2-methoxyethyl)(1,2,3,4-tetraazol- 5-yl)]methyl)-6-ethylhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1 INCHI=InChI=1S/C30H31ClN6O2/c1-3-21-13-14-27-24(17-21)18-25(30(38)32-27)28(29-33-34-35-37(29)15-16-39-2)36(19-22-9-5-4-6-10-22)20-23-11-7-8-12-26(23)31/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,32,38) INCHIAUX=DGKINAKEQFDZFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115151 SCANS=12717 59.961231 2987.0 65.038986 20101.0 67.152222 2742.0 82.394592 3944.0 89.038887 3621.0 91.054413 456935.0 125.015266 186633.0 125.025757 6376.0 130.065414 5956.0 138.94931 3147.0 158.059753 26299.0 158.096436 70710.0 165.070648 3105.0 179.08522 29152.0 180.093567 14371.0 186.071793 6507.0 186.091309 293634.0 208.073303 349808.0 215.061905 17748.0 221.06839 32958.0 223.084991 3025.0 227.117203 3583.0 234.076569 24402.0 246.12825 6999.0 249.100082 4006.0 293.12619 40069.0 313.13028 22186.0 334.126923 151391.0 335.14566 14415.0 347.091553 18200.0 415.155945 43780.0 437.139252 115166.0 531.049377 3370.0 537.203796 30663.0 544.492065 3661.0 565.208618 920629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115152 PEPMASS=1083.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-({[(2-chlorophenyl)methyl]benzylamino}[1-(2-methoxyethyl)(1,2,3,4-tetraazol- 5-yl)]methyl)-6-ethylhydroquinolin-2-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1 INCHI=InChI=1S/C30H31ClN6O2/c1-3-21-13-14-27-24(17-21)18-25(30(38)32-27)28(29-33-34-35-37(29)15-16-39-2)36(19-22-9-5-4-6-10-22)20-23-11-7-8-12-26(23)31/h4-14,17-18,28H,3,15-16,19-20H2,1-2H3,(H,32,38) INCHIAUX=DGKINAKEQFDZFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115152 SCANS=12718 89.542633 5722.0 92.388046 5445.0 94.717812 4754.0 99.056503 121917.0 118.66848 4889.0 125.016037 6862.0 160.697693 4631.0 182.048859 23757.0 197.072083 185393.0 207.833618 24018.0 210.080032 10619.0 214.038574 5953.0 217.943146 5331.0 325.141235 145714.0 413.147461 5858.0 415.188385 45027.0 444.587585 4953.0 541.212708 297373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115153 PEPMASS=285.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(3-methylphenyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)c1 INCHI=InChI=1S/C17H13ClO2/c1-10-4-3-5-12(6-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=MQZYTRJSQSLIDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115153 SCANS=12719 53.03915 181792.0 65.039001 2504150.0 67.018173 1850223.0 68.997498 1724915.0 88.978493 107766.0 89.032913 146156.0 89.038849 3486251.0 89.764549 110814.0 90.046623 159215.0 91.054329 3036310.0 92.380096 151174.0 95.049553 125439.0 98.999786 896448.0 104.25235 110929.0 105.033333 813011.0 106.041107 262791.0 113.006439 221434.0 113.015266 5472462.0 115.044868 209700.0 115.054237 6871900.0 116.062157 722022.0 117.069817 13255708.0 119.049103 4573237.0 119.058998 223763.0 125.015228 18361046.0 130.156845 109396.0 132.057297 262347.0 133.028671 624564.0 134.036118 1976247.0 136.214706 130867.0 137.015991 135838.0 141.010117 10483143.0 143.027527 2570906.0 143.049088 20502104.0 149.015137 139714.0 151.039062 496637.0 152.04744 945080.0 153.010162 152981.0 153.021149 1213952.0 159.020798 517996.0 165.069885 523845.0 166.078217 206191.0 169.004974 28432254.0 178.077469 3980895.0 179.085312 4806374.0 180.093338 462573.0 186.996231 307321.0 187.015503 9715878.0 189.069519 692952.0 190.077026 956303.0 191.085175 4855621.0 193.101181 4564630.0 194.108932 4559050.0 202.077072 274369.0 203.085114 834911.0 204.093399 483019.0 205.100571 1881869.0 206.073608 1069263.0 206.109009 2922612.0 207.080246 1139011.0 208.087234 159717.0 214.054443 172367.0 221.076767 197664.0 221.095596 8056722.0 222.103775 16132691.0 226.053848 1307840.0 229.077469 1593640.0 234.066986 640787.0 235.075012 2754848.0 242.049194 1491749.0 243.05751 484186.0 249.090683 21039846.0 250.098465 17631184.0 252.075729 206586.0 255.021652 183332.0 257.07251 472397.0 267.056152 164320.0 270.042053 1048501.0 283.051605 177488.0 283.824341 133769.0 284.057404 1140941.0 285.067322 431838336.0 303.181641 206632.0 303.221558 332792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115154 PEPMASS=569.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(3-methylphenyl)chromen-4-one CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)c1 INCHI=InChI=1S/C17H13ClO2/c1-10-4-3-5-12(6-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=MQZYTRJSQSLIDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115154 SCANS=12720 53.039028 3335.0 53.490059 2721.0 56.309441 3026.0 62.1008 3223.0 64.977829 3633.0 65.039001 4952.0 78.496498 2755.0 82.404922 3126.0 89.038673 14133.0 90.832268 2816.0 91.054443 7152.0 98.999687 3940.0 99.471687 3235.0 104.292412 3881.0 110.293831 3363.0 113.014893 12272.0 115.054047 16553.0 117.069946 31314.0 119.04921 6653.0 125.015121 37137.0 136.217499 3030.0 141.010025 19105.0 143.04895 43973.0 152.703857 2978.0 169.005035 69019.0 178.077728 11272.0 179.085434 6531.0 187.015213 30955.0 191.084442 6139.0 193.101044 13318.0 194.109024 12710.0 221.096207 21227.0 222.103271 41650.0 229.077866 3575.0 235.074661 5083.0 242.049423 4564.0 249.090469 59432.0 250.099136 46920.0 285.067474 1898947.0 303.199158 16138.0 338.011841 2936.0 569.111145 3322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115155 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karanjin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115155 SCANS=12721 51.023651 4998.0 53.039242 8706.0 65.039192 19466.0 67.49305 4830.0 69.385986 7174.0 69.389923 6106.0 71.221443 18319.0 71.226143 10095.0 76.03125 21184.0 77.039543 6286.0 81.03392 21439.0 82.391708 7829.0 84.960197 22734.0 89.039047 8372.0 91.054642 33358.0 95.049408 21760.0 103.05439 26974.0 104.025589 34985.0 105.033539 543845.0 105.070007 18491.0 107.048973 4818.0 111.455254 4986.0 113.480919 5093.0 116.025948 10316.0 118.041588 33283.0 119.049187 68804.0 121.029266 4974.0 124.256248 5356.0 129.961868 5363.0 131.049438 20091.0 132.021011 61928.0 133.028259 10979.0 145.028427 458963.0 145.038727 26066.0 147.043793 9777.0 151.038818 10028.0 159.044846 22704.0 160.014847 40207.0 161.023239 103291.0 165.069916 236303.0 166.077621 201581.0 166.093643 6622.0 172.01564 11250.0 173.023361 82702.0 178.026184 94508.0 178.076721 20236.0 179.086899 9507.0 180.057953 8117.0 181.062668 7749.0 181.102692 5857.0 187.037796 6207.0 191.085678 6256.0 193.064987 89939.0 194.072662 1227669.0 205.064957 210571.0 218.021545 22526.0 219.080627 24703.0 221.059647 1742454.0 222.067245 195949.0 223.076874 5896.0 225.054153 7628.0 233.059998 122322.0 234.067245 8575.0 236.043442 6531.0 237.090469 40387.0 247.072037 7682.0 249.054291 586504.0 250.062271 3305065.0 261.054047 12289.0 275.857819 7366.0 276.042328 25400.0 277.049347 22698144.0 278.057007 8960064.0 292.071503 39156.0 293.080444 20900102.0 307.385162 5456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115156 PEPMASS=293.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karanjin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115156 SCANS=12722 61.136539 2704.0 68.851341 2927.0 84.959663 13392.0 95.049362 3647.0 105.033417 60903.0 118.040756 4722.0 145.028305 36390.0 158.927444 3651.0 160.015274 4118.0 161.022583 5232.0 165.069321 4926.0 166.076691 12286.0 173.0224 4038.0 178.025681 4099.0 194.072342 92933.0 205.064117 16675.0 214.718658 3021.0 221.059387 138601.0 222.065948 20735.0 232.927185 7260.0 233.060318 4846.0 237.091003 6176.0 249.054138 41923.0 250.06189 355061.0 250.938721 4075.0 277.049103 2323757.0 278.056854 1866636.0 293.080322 2956791.0 293.207123 307811.0 294.382782 2920.0 373.389343 3048.0 550.956238 2989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115157 PEPMASS=315.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karanjin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115157 SCANS=12723 53.97393 3192.0 55.490349 3072.0 68.041122 3947.0 69.559776 3254.0 92.366188 3970.0 118.637207 4415.0 130.93309 3320.0 144.765747 3153.0 185.373245 3489.0 299.080872 6959.0 300.039124 54308.0 315.062683 4088339.0 333.072723 58188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115158 PEPMASS=315.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karanjin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O INCHI=InChI=1S/C18H12O4/c1-20-18-15(19)13-7-8-14-12(9-10-21-14)17(13)22-16(18)11-5-3-2-4-6-11/h2-10H,1H3 INCHIAUX=LKPQNZRGGNOPPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115158 SCANS=12724 52.79673 2104.0 52.927559 2173.0 56.45731 2471.0 71.135002 2571.0 79.021393 3161.0 84.959953 2122.0 92.354179 2638.0 95.92437 2239.0 125.565857 2067.0 153.580917 2382.0 172.88327 2359.0 248.453033 2413.0 300.039124 11464.0 315.062225 1124496.0 326.037018 2772.0 333.073242 15390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115159 PEPMASS=376.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(N=c2nc(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-10-8-13(9-11-15)19-24-18-7-2-1-6-17(18)20(25-19)23-16-5-3-4-14(12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=QEFZMXIGKOAQCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115159 SCANS=12725 50.015621 3947.0 51.023529 28534.0 53.03907 16071.0 65.038986 95394.0 73.114464 4074.0 75.023277 13573.0 78.034157 26745.0 79.018272 5705.0 84.467003 2987.0 86.999924 41006.0 90.033951 18856.0 92.049606 80603.0 102.034439 15985.0 117.878471 3365.0 118.052101 13678.0 120.044594 13931.0 121.028053 24602.0 129.0103 21958.0 129.044724 20806.0 130.039886 20319.0 138.010376 68425.0 139.005859 16039.0 166.065186 23677.0 169.064209 3853.0 177.057663 4203.0 178.066391 4168.0 191.060715 17214.0 192.068054 35129.0 193.075912 95014.0 194.059982 3597.0 194.083679 14079.0 195.091858 36006.0 195.147217 3455.0 196.076187 5525.0 203.061157 4558.0 205.077057 4605.0 209.071838 3296.0 212.02623 24198.0 212.071274 17754.0 213.636612 3906.0 214.041733 200015.0 218.07132 110417.0 219.0784 7135.0 220.086578 85716.0 221.070923 113902.0 222.066727 6261.0 230.036713 27358.0 233.058426 19286.0 236.08136 39179.0 239.036957 3413678.0 245.023987 20390.0 246.065262 32856.0 250.060959 18660.0 256.063293 5086.0 258.031647 39542.0 264.07663 340777.0 268.099762 4743.0 279.067627 76260.0 282.978851 3405.0 290.058685 5666.0 293.094147 6388.0 294.102722 89275.0 295.109619 34689.0 303.067291 23340.0 304.062378 34944.0 322.049683 4579.0 322.094391 3690.0 328.063049 101766.0 329.071136 31199.0 330.078918 633593.0 331.091431 11782.0 332.094543 187486.0 333.066742 4560.0 336.361328 3825.0 340.107849 14845.0 341.117035 4040.0 344.058838 26311.0 358.073761 143359.0 361.061737 56859.0 374.202423 3984.0 376.084473 5815532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115160 PEPMASS=374.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(N=c2nc(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-10-8-13(9-11-15)19-24-18-7-2-1-6-17(18)20(25-19)23-16-5-3-4-14(12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=QEFZMXIGKOAQCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115160 SCANS=12726 60.546459 2494.0 66.504066 2543.0 73.755203 2433.0 76.713547 2397.0 117.045914 85471.0 118.689247 2985.0 142.041199 20107.0 193.076935 74117.0 209.631668 6571.0 218.072296 46899.0 236.704285 2604.0 254.049026 1069421.0 292.088287 4313.0 294.103668 5633.0 297.091705 3661.0 303.069092 3935.0 325.088409 5135.0 327.999084 2915.0 328.064941 145913.0 330.080261 303172.0 334.808289 2474.0 356.075317 3019.0 374.069885 860283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115161 PEPMASS=749.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(N=c2nc(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-10-8-13(9-11-15)19-24-18-7-2-1-6-17(18)20(25-19)23-16-5-3-4-14(12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=QEFZMXIGKOAQCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115161 SCANS=12727 54.51997 3811.0 75.615334 4047.0 83.289284 3654.0 91.231911 3122.0 104.318672 3307.0 116.820671 3594.0 117.045982 44274.0 136.248322 3377.0 142.040939 5715.0 193.076431 38566.0 218.072159 20639.0 254.048889 820499.0 328.06424 92131.0 330.080139 329608.0 330.125946 7276.0 374.069916 1022565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115162 PEPMASS=375.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(N=c2nc(-c3ccc(Cl)cc3)[nH]c3ccccc23)c1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-10-8-13(9-11-15)19-24-18-7-2-1-6-17(18)20(25-19)23-16-5-3-4-14(12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=QEFZMXIGKOAQCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115162 SCANS=12728 53.708382 2008.0 92.391022 2571.0 123.891586 2197.0 137.189667 2320.0 146.75177 2274.0 207.661346 2330.0 218.664627 2547.0 239.037155 40016.0 319.030182 2770.0 330.07962 12268.0 332.093445 2827.0 375.171356 3830.0 375.219757 3342.0 376.084534 122917.0 494.458405 2436.0 639.578491 2353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115163 PEPMASS=327.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-phenylpiperazinyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C19H22N2O3/c1-23-17-9-8-15(14-18(17)24-2)19(22)21-12-10-20(11-13-21)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3 INCHIAUX=HQTYYYRTQCRYNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115163 SCANS=12729 51.023361 2602.0 53.03904 56474.0 55.01825 4384.0 58.37154 2573.0 62.91721 2305.0 63.523369 2391.0 65.038857 13279.0 66.046761 32735.0 68.997414 14400.0 69.033951 10236.0 77.03878 12132.0 79.018112 4168.0 79.054466 126649.0 81.033684 4280.0 81.070122 28865.0 82.041527 4097.0 82.213341 2366.0 82.396713 2674.0 83.048897 4160.0 91.05397 6027.0 92.025597 5797.0 94.034973 4438.0 94.041397 74686.0 95.049042 12533.0 98.036346 24681.0 98.984177 53311.0 104.285744 3338.0 105.033508 15461.0 105.044617 5641.0 107.049339 9515.0 109.028252 35446.0 109.064827 69638.0 111.007652 15178.0 121.028397 11730.0 122.036079 102073.0 126.031189 61083.0 137.023346 4695.0 137.060333 3251.0 141.054169 17597.0 154.025253 8660.0 155.070236 66113.0 161.107147 3031.0 165.054504 2684028.0 174.992722 6317.0 251.000214 4815.0 327.169312 91449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115164 PEPMASS=349.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-phenylpiperazinyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C19H22N2O3/c1-23-17-9-8-15(14-18(17)24-2)19(22)21-12-10-20(11-13-21)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3 INCHIAUX=HQTYYYRTQCRYNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115164 SCANS=12730 50.296181 2130.0 63.186138 2138.0 82.945084 4200.0 84.959503 2744.0 87.238167 2278.0 89.620293 2298.0 93.312317 2442.0 104.277046 2714.0 117.381363 2530.0 135.271255 2377.0 136.200043 2562.0 146.889709 2733.0 178.073151 2414.0 202.825851 2485.0 349.151672 785923.0 367.161194 3379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115165 PEPMASS=329.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,2',4'-trimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O6/c1-21-10-5-7-14-13(8-10)16(19)17(20)18(24-14)12-6-4-11(22-2)9-15(12)23-3/h4-9,20H,1-3H3 INCHIAUX=LJVMNMMAZVWXPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115165 SCANS=12731 51.023491 97763.0 53.039059 566901.0 55.01833 114616.0 55.054939 97090.0 59.451229 56252.0 60.510231 49630.0 63.279282 58196.0 65.03904 410854.0 67.05484 120712.0 68.026176 359507.0 68.997597 243947.0 72.597153 51076.0 74.853439 64275.0 77.039078 119893.0 78.046707 267970.0 79.018303 300916.0 79.054581 1516261.0 81.033813 82841.0 81.070183 517997.0 83.0495 80139.0 91.054489 769274.0 92.025749 904926.0 92.686577 53438.0 94.041656 314990.0 95.049248 4201236.0 103.507431 66021.0 105.033531 700283.0 106.040962 64028.0 107.01265 85982.0 107.049171 2051684.0 108.020653 331479.0 108.057213 304882.0 109.028641 303632.0 109.064796 4412334.0 110.036232 1721719.0 111.04454 81733.0 112.548378 65690.0 118.639328 96589.0 119.049057 293495.0 121.064842 4364938.0 122.036667 476498.0 123.043999 2014671.0 124.051979 1209191.0 125.059731 3393630.0 134.03624 244231.0 135.044144 16585862.0 135.054565 868891.0 136.051956 589048.0 137.059799 38119412.0 138.067596 2157681.0 139.075104 422532.0 141.05455 552693.0 149.023178 262935.0 149.05983 812270.0 150.030258 87405.0 151.039001 21384032.0 151.075424 3334946.0 157.94899 68997.0 160.39415 61237.0 163.038971 13752124.0 164.046921 1141832.0 165.054688 9077774.0 168.041992 325718.0 177.054474 85820.0 178.06221 560176.0 179.071259 74948.0 181.049484 5461438.0 182.073257 238661.0 183.044006 94198.0 190.025955 71317.0 191.033752 428873.0 193.049423 249302.0 195.0802 123646.0 197.06012 208482.0 198.066849 780893.0 199.075089 227698.0 205.049301 89155.0 208.036514 273572.0 210.067703 233377.0 211.075699 294970.0 212.082062 94379.0 213.09108 345693.0 215.070145 394077.0 221.570663 67597.0 223.039032 92995.0 223.07634 65050.0 225.05455 219270.0 225.091309 267287.0 226.062378 1437656.0 227.070099 764714.0 229.085785 105216.0 230.092941 550073.0 238.062119 402735.0 239.069962 135028.0 240.077469 224129.0 241.085648 2509961.0 242.057739 354630.0 243.065048 780578.0 245.117065 382023.0 253.049896 409967.0 254.057022 2086216.0 255.064865 831485.0 255.097763 97624.0 257.08075 614704.0 258.088409 82401.0 267.064575 210893.0 268.07309 526254.0 269.080505 4251746.0 270.055969 74214.0 270.088409 517310.0 271.060089 2941253.0 273.111481 2325875.0 281.042511 452256.0 282.015594 84878.0 282.051941 2255150.0 283.059692 316750.0 283.096558 246617.0 285.0755 5460948.0 286.08313 1452470.0 296.066498 614861.0 297.075378 33416422.0 299.056458 477265.0 300.10025 813211.0 301.107239 278430.0 313.069336 466548.0 314.077728 2983464.0 329.10144 111226168.0 330.65274 61693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115166 PEPMASS=351.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,2',4'-trimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2O)c(OC)c1 INCHI=InChI=1S/C18H16O6/c1-21-10-5-7-14-13(8-10)16(19)17(20)18(24-14)12-6-4-11(22-2)9-15(12)23-3/h4-9,20H,1-3H3 INCHIAUX=LJVMNMMAZVWXPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115166 SCANS=12732 57.287239 17723.0 60.534389 15354.0 74.693138 15585.0 81.092163 16054.0 90.998596 16934.0 95.464996 16150.0 151.82338 17399.0 213.447235 17599.0 336.060028 102933.0 351.083374 27320832.0 369.092102 128796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115167 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-Methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O INCHI=InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=SUNCCQBNDWHMPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115167 SCANS=12733 53.039181 4925.0 55.01836 53802.0 60.529251 4602.0 65.039017 250398.0 68.997543 424429.0 69.033882 83314.0 71.01329 3773.0 77.03907 4261.0 79.018188 22507.0 79.054619 3860.0 81.033798 111614.0 83.013023 30097.0 91.054367 127821.0 93.033539 6756.0 93.532707 4148.0 95.012833 93777.0 95.049423 4355.0 97.02832 5331.0 98.984039 28658.0 103.054169 121050.0 105.033524 144005.0 107.049088 32844.0 109.028458 95804.0 111.044029 263274.0 115.054199 188711.0 116.062027 7352.0 117.069817 144076.0 119.049103 99783.0 121.039703 84047.0 123.044281 6777.0 127.039017 57805.0 129.069794 49121.0 131.049088 50324.0 132.056717 4947.0 137.023376 644195.0 141.070145 69550.0 143.049347 74141.0 147.044098 62112.0 152.061905 33192.0 153.069778 20972.0 154.077774 47159.0 155.033875 738370.0 155.085785 80081.0 157.064835 18160.0 157.100296 8182.0 161.058838 5521.0 165.070007 122290.0 166.077744 84374.0 167.08522 129665.0 169.064911 4017.0 169.100952 67186.0 175.038879 4479.0 177.069366 7303.0 178.077438 53754.0 179.085617 149913.0 181.064804 28468.0 182.07225 66830.0 183.080597 39091.0 185.060196 27427.0 185.095627 43554.0 189.069839 24779.0 190.077057 37986.0 191.085449 6735.0 194.072632 148937.0 195.079742 34168.0 197.062698 3779.0 197.09584 111688.0 205.064728 7064.0 207.079727 38980.0 208.088242 5275.0 210.067154 98464.0 211.074875 21443.0 223.074722 25531.0 225.09108 61059.0 234.066696 7752.0 238.062927 6445.0 251.070786 64780.0 252.048141 6965.0 252.07811 7029.0 253.085693 11776128.0 254.12915 6818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115168 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-Methylflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O INCHI=InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=SUNCCQBNDWHMPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115168 SCANS=12734 57.16584 3009.0 62.546478 2848.0 67.855019 2742.0 73.958313 4467.0 77.763741 3231.0 82.41362 2777.0 91.018898 169552.0 93.034607 3881.0 101.039299 3400.0 108.021851 12700.0 109.029266 15541.0 112.986053 3292.0 113.092377 3179.0 113.230423 3777.0 117.034401 5213.0 121.02903 4514.0 122.037201 6826.0 132.759705 3127.0 135.008942 201194.0 145.029648 127139.0 146.148102 3672.0 153.019485 69094.0 153.071091 5114.0 155.086609 3017.0 157.066132 3902.0 173.024353 16566.0 174.032242 13430.0 177.070892 4975.0 178.026657 3579.0 178.078598 6247.0 179.086594 14777.0 179.107681 23106.0 180.058563 21573.0 181.065536 22482.0 183.080795 6311.0 193.066711 24058.0 195.081589 29315.0 205.066177 6913.0 206.073563 25477.0 207.081345 96305.0 207.102478 30801.0 208.053177 147621.0 209.061066 36766.0 221.060959 31969.0 222.068512 24727.0 223.076828 62620.0 235.040833 3525.0 236.048019 51888.0 249.055435 66833.0 250.030807 3128.0 250.062149 7103.0 251.071472 9542649.0 288.811127 3536.0 373.946045 3465.0 403.001862 3743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115169 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-Methylflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O INCHI=InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=SUNCCQBNDWHMPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115169 SCANS=12735 84.959793 4751.0 92.361923 2164.0 104.269753 2740.0 111.102592 2310.0 209.823242 3695.0 234.950256 3539.0 275.067505 316697.0 275.161316 5173.0 293.078186 12304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115170 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-Methylflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O INCHI=InChI=1S/C16H12O3/c1-10-15(18)13-8-7-12(17)9-14(13)19-16(10)11-5-3-2-4-6-11/h2-9,17H,1H3 INCHIAUX=SUNCCQBNDWHMPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115170 SCANS=12736 63.945431 2532.0 73.956413 3361.0 76.055267 2382.0 82.310852 2656.0 84.21064 2333.0 92.279251 2447.0 136.218796 3025.0 146.961487 4952.0 174.95549 2904.0 251.071579 93591.0 304.915771 4467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115171 PEPMASS=289.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)benzo[f]chromen-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11,20H INCHIAUX=AUDZFDILQOXUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115171 SCANS=12737 52.780079 3789.0 55.018589 4386.0 63.02356 4087.0 65.039139 13670.0 66.436958 3186.0 68.997437 35695.0 73.282738 3207.0 74.863159 3346.0 84.960281 5310.0 87.771843 3804.0 89.038841 13749.0 90.976868 28886.0 91.054466 154541.0 101.375488 3328.0 102.046669 3709.0 103.054237 145468.0 103.165024 3691.0 109.085747 3375.0 115.054352 1195689.0 117.070099 5330.0 118.041397 4631.0 119.04924 707058.0 121.028458 143783.0 123.972763 3494.0 127.054123 29988.0 128.062225 4288.0 130.041946 4011.0 131.04924 7254.0 139.054504 7449.0 143.049271 426687.0 145.028549 1491811.0 145.064468 121367.0 155.060516 97988.0 161.059845 31248.0 165.069321 6015.0 167.049438 12643.0 168.057327 13819.0 171.044159 921878.0 184.076126 7420.0 189.054657 856765.0 190.077652 58469.0 191.085236 22289.0 202.078156 57928.0 203.085526 90556.0 204.09346 6469.0 205.101196 111505.0 215.085571 354443.0 216.093521 20573.0 218.072998 101372.0 219.079498 34965.0 220.934311 14112.0 226.077972 43670.0 227.086685 5162.0 231.080322 39105.0 232.087982 35819.0 233.096024 309375.0 242.072052 20944.0 243.079285 57907.0 244.088348 25050.0 245.095215 4987.0 246.066864 4548.0 247.075729 34388.0 260.083618 8362.0 261.091248 61083.0 271.075562 31979.0 272.081451 4835.0 287.068512 3981.0 288.078674 14639.0 289.085693 9265247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115172 PEPMASS=287.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)benzo[f]chromen-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11,20H INCHIAUX=AUDZFDILQOXUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115172 SCANS=12738 50.951519 10357.0 53.756481 11436.0 82.405983 14619.0 89.039574 58554.0 92.383926 11639.0 92.779938 12865.0 93.034531 146193.0 97.535149 12640.0 116.026581 55557.0 116.703117 20458.0 117.034576 47495524.0 117.367264 17375.0 143.049835 66340.0 166.041931 50560.0 167.050064 19417922.0 215.085236 22120.0 217.064453 15391.0 230.074646 18881.0 231.080307 18800.0 241.065216 47215.0 243.080948 206252.0 245.061264 19817.0 258.068115 129542.0 259.076447 253824.0 269.059906 221824.0 285.055267 77957.0 285.799377 17939.0 286.063538 67634.0 287.07135 38196908.0 288.350616 19952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115173 PEPMASS=311.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)benzo[f]chromen-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11,20H INCHIAUX=AUDZFDILQOXUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115173 SCANS=12739 50.4631 2337.0 51.84621 2016.0 58.76025 1992.0 71.086258 2146.0 73.64418 2331.0 84.959572 3079.0 125.459396 2321.0 264.907043 3606.0 311.067291 183649.0 311.217163 3954.0 329.076324 4399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115174 PEPMASS=575.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)benzo[f]chromen-1-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-16(21)19-15-4-2-1-3-12(15)7-10-17(19)22-18/h1-11,20H INCHIAUX=AUDZFDILQOXUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115174 SCANS=12740 62.239639 2618.0 64.238152 2394.0 68.428307 2483.0 73.957321 3558.0 117.034561 24820.0 129.222443 3425.0 157.976028 2774.0 167.050537 12600.0 198.433517 3255.0 209.864914 5321.0 236.742554 2829.0 260.461578 2754.0 287.071198 31868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115175 PEPMASS=384.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDRASTINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 INCHI=InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=JZUTXVTYJDCMDU-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115175 SCANS=12741 51.40694 3906.0 58.065571 6846.0 70.167877 4179.0 79.054359 7923.0 91.054291 107641.0 91.060463 6944.0 102.046669 4696.0 103.054138 24169.0 105.033546 4472.0 107.048882 5212.0 115.054314 10671.0 115.919151 3658.0 119.049049 106185.0 121.064247 7723.0 129.49028 3926.0 130.041351 9664.0 131.049286 61050.0 131.073074 10707.0 132.080536 8548.0 135.044052 107211.0 137.059799 30014.0 138.0681 6063.0 143.049271 6968.0 145.064178 5016.0 147.043976 27637.0 147.066971 4831.0 148.051239 10222.0 149.023239 16027.0 149.059586 319426.0 151.07486 18609.0 157.982758 4802.0 159.044159 103563.0 159.067291 45436.0 160.051437 28251.0 160.075073 45151.0 161.059952 42955.0 162.05365 7182.0 162.067734 5521.0 163.039291 47017.0 165.054153 35022.0 165.069839 34640.0 166.077377 31870.0 167.087112 5625.0 173.059174 5884.0 174.030746 7929.0 174.054825 23346.0 175.038879 34588.0 175.06131 46882.0 175.076172 17010.0 176.070694 530828.0 177.053986 8476.0 177.068741 44592.0 178.077316 70054.0 179.085312 60483.0 180.041473 9303.0 181.064209 23139.0 181.101669 7314.0 187.038544 28156.0 187.057205 5153.0 188.07045 175234.0 189.079285 233998.0 190.086136 4594247.0 191.089066 33879.0 192.056427 8140.0 193.048904 187032.0 194.072571 215624.0 195.080704 31962.0 203.085373 10025.0 204.057083 85443.0 205.064697 98665.0 206.071854 88527.0 207.044678 14536.0 207.080795 93559.0 208.050934 8446.0 208.087448 38152.0 209.06105 42159.0 209.095825 129892.0 210.066849 5136.0 211.07428 9867.0 217.064667 41062.0 218.072754 47118.0 219.0802 81034.0 220.051941 60285.0 220.087402 8046.0 221.05954 215345.0 221.09613 24393.0 222.067261 384067.0 223.074982 61956.0 224.082748 51579.0 225.05394 7007.0 225.090866 7638.0 226.063034 9314.0 229.063904 7474.0 232.051437 251080.0 233.059479 114354.0 234.040543 6588.0 234.067215 222744.0 235.039688 26869.0 235.074966 265285.0 236.083069 77401.0 237.054169 106575.0 237.090576 213764.0 238.061859 20123.0 239.071335 61221.0 239.105667 95450.0 240.078018 5370.0 244.05127 18846.0 245.059143 75401.0 246.067261 60525.0 247.043716 9599.0 247.074921 149666.0 248.047867 48075.0 248.082657 41178.0 249.054108 457495.0 249.089523 80854.0 250.062088 933238.0 251.06987 478898.0 251.099091 13226.0 252.077988 119880.0 253.04834 8576.0 253.084351 9565.0 254.056442 17591.0 259.074371 6735.0 260.046509 198013.0 261.054443 74850.0 261.085724 7516.0 262.061951 219230.0 263.038147 8538.0 263.069946 212329.0 264.044159 9561.0 264.077484 117287.0 265.049835 272660.0 265.08493 1531250.0 266.056793 68717.0 266.092834 94648.0 267.064819 102207.0 267.100677 64175.0 268.071228 21062.0 272.047516 15973.0 273.054504 9374.0 274.061768 211604.0 275.036255 9196.0 275.069489 153232.0 276.041138 27166.0 276.077301 54442.0 277.048828 514186.0 277.085052 149500.0 278.057037 592484.0 278.091125 48178.0 279.064758 482937.0 279.096436 18018.0 280.072418 510085.0 281.080322 83451.0 282.05542 7838.0 282.08783 157817.0 283.059143 14991.0 283.09552 42281.0 289.048828 109215.0 290.054596 87602.0 290.088074 5566.0 291.0271 7490.0 291.064423 350895.0 292.072266 682328.0 293.044891 178574.0 293.079956 2245252.0 294.052521 16253.0 294.087769 153963.0 295.059418 88545.0 295.095428 759940.0 296.068573 8881.0 297.075073 7129.0 297.111053 81903.0 302.056427 221110.0 303.064728 23862.0 304.070587 201580.0 305.042938 65183.0 305.080292 101118.0 306.049194 6960.0 307.059296 227440.0 307.094147 16953.0 308.06601 346520.0 309.075409 5787.0 309.11145 22695.0 310.082764 26704.0 311.090576 23646.0 318.078461 8618.0 318.260742 5560.0 319.059418 50286.0 319.095123 21872.0 320.066223 198857.0 321.074066 25536.0 322.079254 134053.0 323.090729 2270664.0 325.10614 30545.0 332.091187 30746.0 334.107025 7555.0 335.090363 316953.0 336.085815 50781.0 337.107666 8972.0 338.075439 7898.0 338.142609 6098.0 341.101196 79253.0 348.121155 28990.0 350.102112 8231.0 351.110352 10421.0 353.100861 58842.0 366.133484 94662.0 384.143524 7037440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115176 PEPMASS=384.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDRASTINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 INCHI=InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=JZUTXVTYJDCMDU-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115176 SCANS=12742 57.114731 3675.0 58.80658 3359.0 59.768188 4098.0 71.454323 3356.0 72.936958 3785.0 79.054619 4578.0 91.05423 65988.0 93.621918 3581.0 101.480766 3925.0 103.054092 8648.0 107.04892 4786.0 115.053574 5929.0 118.351143 4140.0 118.660172 4641.0 119.04895 55741.0 131.049225 29351.0 131.072296 4526.0 135.043686 46227.0 137.059479 8441.0 138.067108 4526.0 143.048935 4258.0 145.066345 3620.0 147.043503 15436.0 148.05188 5379.0 149.023254 8907.0 149.059418 191837.0 151.074432 14367.0 159.043991 55169.0 159.067276 26190.0 160.051392 22666.0 160.075394 20575.0 161.059509 24696.0 162.054672 5299.0 163.038086 22174.0 164.883347 3774.0 165.053864 21655.0 165.069717 15949.0 166.077362 18798.0 170.288208 4442.0 174.053925 19453.0 175.038605 9002.0 175.061676 19326.0 175.076645 7990.0 176.07045 290570.0 177.069611 18898.0 178.076965 34037.0 179.084732 29137.0 180.040604 4413.0 181.064407 16010.0 181.100967 4270.0 187.038315 16471.0 188.07016 101475.0 189.078979 122020.0 190.085907 2541245.0 191.087509 20210.0 192.056412 4246.0 193.048874 106091.0 193.065201 8925.0 194.07225 99936.0 195.080627 15474.0 204.056747 48950.0 205.064468 63527.0 206.071106 52158.0 207.044067 8195.0 207.08017 47367.0 208.08754 18229.0 209.059296 18491.0 209.096039 56207.0 211.074738 4507.0 217.06395 22680.0 218.073364 27905.0 219.079559 48320.0 220.05098 21941.0 221.059204 104228.0 221.095581 16820.0 222.066971 208355.0 223.074905 44849.0 224.082611 37384.0 225.054016 5597.0 229.06459 4742.0 232.051559 131777.0 233.059219 75752.0 234.0672 116639.0 235.038513 14427.0 235.074829 156644.0 236.046356 4798.0 236.082199 45978.0 237.053833 57907.0 237.090179 105704.0 238.060989 6876.0 239.069687 26519.0 239.106384 37478.0 244.051437 8713.0 245.059128 44870.0 246.066681 34880.0 247.074799 85112.0 248.048096 27453.0 248.081741 26465.0 249.053741 272684.0 249.089523 53659.0 250.061859 549714.0 251.069595 290251.0 252.077286 73027.0 253.048874 4821.0 254.24556 4005.0 260.046143 105348.0 261.053406 45352.0 262.061798 126810.0 263.069214 123266.0 264.045624 6729.0 264.076813 78965.0 265.049225 150739.0 265.084717 910249.0 266.056366 31186.0 266.092682 50752.0 267.063934 48182.0 267.100433 41415.0 268.071411 6984.0 272.044983 5951.0 273.054413 15526.0 274.061096 110993.0 275.069458 83254.0 276.039978 14585.0 276.076294 32112.0 277.048553 274698.0 277.084412 93818.0 278.056702 357136.0 278.090851 29129.0 279.064575 286627.0 279.096405 13087.0 280.072205 316198.0 281.080566 50014.0 282.052643 5295.0 282.087311 106845.0 283.061371 9743.0 283.095917 22121.0 289.049561 65653.0 289.085754 6927.0 290.054352 55183.0 291.02771 6764.0 291.064606 208486.0 292.0336 7294.0 292.071869 415659.0 293.044647 106036.0 293.079712 1314419.0 294.052612 10744.0 294.087494 87177.0 295.05954 53622.0 295.095306 484633.0 296.068115 7637.0 297.077606 8256.0 297.110138 51515.0 302.056244 145031.0 303.064331 17086.0 304.070312 132384.0 305.042877 43419.0 305.079956 49978.0 307.05896 145039.0 307.095825 19549.0 308.065552 204081.0 309.112274 5078.0 310.08139 22232.0 311.091095 9298.0 319.058563 24845.0 319.0961 15847.0 320.067078 121309.0 321.070709 8319.0 322.077698 68305.0 323.090454 1346692.0 325.105042 18326.0 332.089325 31139.0 335.09024 198820.0 336.083862 30594.0 337.107117 6599.0 338.072998 6478.0 341.1026 45000.0 348.119354 7781.0 351.112061 4786.0 353.101593 39805.0 366.133484 62719.0 384.143097 5097574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115177 PEPMASS=406.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDRASTINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 INCHI=InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=JZUTXVTYJDCMDU-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115177 SCANS=12743 66.751122 3797.0 83.464249 2936.0 91.054398 6577.0 102.327713 3146.0 103.054108 4418.0 103.540802 3248.0 108.430977 3588.0 117.746986 3431.0 119.049026 15348.0 127.695671 3261.0 131.049255 61548.0 132.080887 14735.0 134.096527 3549.0 135.044067 5724.0 149.059738 90296.0 157.985519 5263.0 159.044281 22135.0 160.075745 45565.0 161.059433 62006.0 162.090271 4958.0 163.140778 4327.0 168.215332 3902.0 174.054291 7227.0 175.062683 124098.0 188.070648 14513.0 189.079361 3902.0 190.086166 10892822.0 212.068481 18988.0 216.039322 31953.0 217.046997 128676.0 230.077911 21726.0 239.623672 3736.0 278.522919 4750.0 302.079315 21338.0 329.364838 4366.0 346.069122 75388.0 361.089996 5981.0 376.11499 454158.0 388.111328 5279.0 406.125519 1323191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115178 PEPMASS=406.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDRASTINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3 INCHI=InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1 INCHIAUX=JZUTXVTYJDCMDU-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115178 SCANS=12744 54.700161 2825.0 73.950157 3443.0 82.395027 2679.0 89.192177 3080.0 119.049263 5011.0 121.661247 3293.0 129.803268 3093.0 131.048935 23773.0 148.075729 2999.0 149.059357 35279.0 159.044281 13135.0 160.075928 21590.0 161.059631 20028.0 161.328674 3019.0 174.055191 3855.0 175.062653 51183.0 188.069336 3699.0 190.08606 4195313.0 191.559006 3406.0 208.473663 13632.0 216.038803 4996.0 217.046951 42054.0 230.07811 3455.0 303.390869 4062.0 346.069336 28857.0 349.335297 3170.0 376.114655 170261.0 376.169067 5897.0 405.534668 3125.0 406.125214 432776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115179 PEPMASS=382.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline-7-carbaldehyde CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C=O)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C22H23NO5/c1-23-7-6-12-8-18(27-4)22(28-5)20-14-10-17(26-3)16(25-2)9-13(14)15(11-24)21(23)19(12)20/h8-11H,6-7H2,1-5H3 INCHIAUX=IXHDNZKSQDEGGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115179 SCANS=12745 58.648788 4840.0 66.732742 4953.0 74.74659 4191.0 92.3647 6985.0 98.234779 4224.0 110.978828 4290.0 127.334557 4116.0 132.780182 3855.0 146.893188 5142.0 157.949265 6461.0 206.097244 7065.0 208.088989 4795.0 210.090363 5835.0 218.096451 4764.0 220.07605 10415.0 222.062698 6416.0 222.091324 20604.0 223.07048 4210.0 224.105957 10603.0 233.081482 8366.0 234.089218 33379.0 235.074783 6553.0 235.097717 34614.0 236.080124 6849.0 236.105881 58428.0 237.089355 21603.0 237.114731 26420.0 238.085709 39594.0 238.122223 5919.0 246.091675 8856.0 247.098816 40898.0 248.072037 29084.0 248.107101 7127.0 249.075592 34321.0 249.1147 16411.0 250.084198 144913.0 250.123688 10216.0 251.067322 6517.0 251.092804 81731.0 252.10141 212465.0 253.107224 44541.0 254.092789 9802.0 259.098541 4722.0 260.105286 10407.0 261.079132 22523.0 261.111938 5465.0 262.086121 84219.0 262.12265 16296.0 263.093323 166375.0 264.101532 318190.0 265.109283 1475708.0 266.080597 365319.0 266.116669 51344.0 267.093353 19014.0 268.099304 17081.0 268.132446 47555.0 269.119019 15473.0 271.082092 6057.0 274.085358 8280.0 274.425293 4822.0 275.093781 30213.0 276.064697 48291.0 276.101227 68927.0 277.073486 54423.0 277.109131 83753.0 278.080414 402871.0 278.116852 133560.0 279.089783 105082.0 279.124786 204171.0 280.097137 847911.0 280.132294 143768.0 281.103821 469877.0 282.112244 19685.0 288.101471 30234.0 289.073578 8696.0 289.107971 18556.0 290.0802 52804.0 290.115967 79862.0 291.08844 239484.0 291.122681 31434.0 292.096619 569951.0 292.132263 43253.0 293.104065 1679764.0 294.074921 362077.0 294.111908 171327.0 295.119812 671374.0 296.093597 42077.0 296.127563 589141.0 296.167419 6072.0 297.112823 37015.0 303.087006 20433.0 303.123962 106899.0 304.059357 9066.0 304.096039 44849.0 305.066498 8336.0 305.103912 45753.0 306.074768 119034.0 306.111816 369277.0 307.083099 70914.0 307.119263 298713.0 308.090607 1780567.0 308.128235 953274.0 309.098877 757507.0 309.133789 47886.0 310.106171 44086.0 310.142883 83555.0 311.126465 56137.0 312.133453 17139.0 318.074707 9196.0 318.111633 54027.0 319.079346 63265.0 319.120087 76764.0 320.09082 240798.0 320.128296 28297.0 321.098755 794072.0 322.069427 104953.0 322.106445 189133.0 322.143585 183406.0 323.113922 928429.0 323.152374 226324.0 324.122437 1621220.0 334.105408 76390.0 334.141815 106157.0 335.111206 59142.0 336.084259 137036.0 336.122345 709770.0 337.093506 389406.0 337.13092 20253.0 338.137939 478809.0 339.145935 124814.0 350.094727 9669.0 350.138031 26524.0 351.106842 155186.0 351.146179 425286.0 352.117371 5150561.0 353.161438 102979.0 354.170471 246342.0 365.15918 39927.0 366.133514 33548.0 367.140778 1572879.0 380.14798 6999.0 382.164337 10780374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115180 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinoline-7-carbaldehyde CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C=O)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C22H23NO5/c1-23-7-6-12-8-18(27-4)22(28-5)20-14-10-17(26-3)16(25-2)9-13(14)15(11-24)21(23)19(12)20/h8-11H,6-7H2,1-5H3 INCHIAUX=IXHDNZKSQDEGGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115180 SCANS=12746 70.722771 2583.0 92.181038 2345.0 104.275078 2831.0 126.468788 2330.0 140.26358 2393.0 204.837158 3002.0 205.154861 2615.0 208.865738 4314.0 208.885452 6468.0 213.539047 2982.0 223.790039 2999.0 289.556427 2457.0 316.363647 2652.0 363.029266 9452.0 389.126099 24539.0 404.147522 1831098.0 422.157227 43741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115181 PEPMASS=307.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="12-ethylidene-14-methyl-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octa deca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(C)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3+ INCHIAUX=ZEMNDQUOMWGCAZ-QLKAYGNNSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115181 SCANS=12747 55.054699 119701.0 56.047001 11400.0 56.0499 175590.0 57.03384 8305.0 57.070129 8009.0 58.06551 908123.0 65.03878 12431.0 67.041924 47278.0 67.054573 108170.0 68.049629 47631.0 69.070107 131565.0 70.065399 2100632.0 72.044647 29596.0 72.081123 66320.0 79.05439 167903.0 80.049744 49678.0 81.033813 10969.0 81.07 228458.0 82.065239 863518.0 82.380531 6453.0 83.049187 44779.0 83.072746 11384.0 83.085342 8354.0 84.044243 11880.0 84.080856 147696.0 86.060066 39334.0 91.054192 185065.0 93.069771 216699.0 94.06501 131550.0 95.049141 30878.0 95.072952 9981.0 95.085297 83230.0 96.080673 85921.0 97.064636 16694.0 97.088669 12070.0 98.059723 27634.0 98.096298 27585.0 103.053917 14226.0 105.069687 323584.0 106.06498 63108.0 107.049011 27116.0 107.072647 35019.0 107.085037 74313.0 108.080704 119180.0 109.064598 75060.0 109.088699 7075.0 110.059799 27306.0 110.096161 79819.0 112.111847 396894.0 115.054222 32360.0 117.057167 31452.0 117.069366 61133.0 118.064957 113171.0 119.049316 9094.0 119.085327 109546.0 120.080643 44408.0 120.089417 6245.0 120.15313 6395.0 121.064507 16935.0 121.088249 45504.0 122.06012 37882.0 122.096184 198848.0 123.10408 45485.0 124.111938 118437.0 128.061844 16173.0 129.069733 117602.0 130.064941 969017.0 131.072693 83874.0 131.085297 78611.0 132.080597 105137.0 133.064728 76600.0 133.088074 10509.0 134.095825 108242.0 135.080246 12238.0 135.103928 9508.0 136.075653 8463.0 136.111938 265281.0 138.091354 12660.0 142.065002 45036.0 143.072891 121629.0 143.084244 18774.0 144.044083 15145.0 144.080536 724357.0 145.08812 14635.0 146.060303 12045.0 146.095978 36382.0 147.080673 10822.0 148.075333 11538.0 148.111908 181709.0 149.119629 11975.0 150.091232 16800.0 150.127548 12210.0 153.069641 12001.0 154.064911 175179.0 155.072784 86591.0 156.080582 502458.0 157.088486 49174.0 157.933823 8173.0 158.059952 105222.0 158.09613 188250.0 160.075745 12953.0 160.112396 13341.0 161.083405 12614.0 162.090805 14891.0 162.127243 36694.0 164.106644 69735.0 165.070328 16220.0 166.063965 11461.0 167.072647 1288139.0 168.080505 3307574.0 169.074127 68086.0 169.089447 107871.0 170.059555 209574.0 170.083084 15891.0 170.096344 159215.0 171.091812 53093.0 172.075409 98551.0 172.098495 31083.0 172.113174 10594.0 173.106979 13967.0 176.106537 225305.0 178.077286 10505.0 178.122116 14545.0 179.084961 8376.0 180.080429 2921194.0 181.088242 526483.0 182.060074 136430.0 182.09671 475670.0 183.067917 347124.0 183.091309 1768683.0 184.075256 254237.0 184.098221 59022.0 184.114487 16223.0 185.085037 24826.0 185.10701 287884.0 186.090729 96581.0 188.698227 7288.0 190.120819 10205.0 191.07225 365593.0 192.080429 388056.0 193.08815 364290.0 194.060684 51534.0 194.096161 1120761.0 195.067368 23098.0 195.089584 64767.0 195.107178 128143.0 196.054718 10120.0 196.075165 412225.0 196.098465 450824.0 196.112961 352298.0 197.08345 57988.0 197.106979 233606.0 198.091003 82666.0 198.1147 197293.0 199.085892 13919.0 199.121872 8986.0 204.079987 392915.0 205.088074 881953.0 206.096512 838864.0 206.112747 13110.0 207.066986 41128.0 207.104401 863508.0 208.078262 209089.0 208.112198 829662.0 209.083008 91326.0 209.10405 286214.0 210.094543 110256.0 210.111008 26827.0 210.127136 96912.0 211.08577 16687.0 211.121536 115145.0 213.101807 102534.0 217.08812 571834.0 218.096207 746810.0 219.104019 765745.0 220.074188 116428.0 220.112366 1924144.0 221.08252 205828.0 221.106094 230303.0 221.120483 252066.0 222.093567 255937.0 222.127869 1936546.0 223.085541 62535.0 223.096313 31320.0 223.121414 265901.0 224.093674 75505.0 224.105301 41820.0 224.129608 19369.0 224.143051 47714.0 225.100494 91204.0 225.137848 13090.0 226.108231 80833.0 230.096649 94338.0 231.103714 368733.0 232.111649 522308.0 233.081848 21846.0 233.118805 490473.0 234.090881 126689.0 234.12709 532140.0 235.098007 384398.0 235.124054 241460.0 236.106979 167310.0 236.142883 1537869.0 237.102463 47676.0 237.138641 39864.0 238.120834 56458.0 238.15976 55207.0 239.116409 13425.0 242.096405 65558.0 243.103653 134370.0 244.111038 39059.0 245.10881 53943.0 246.091507 25014.0 246.128113 351481.0 247.097641 42448.0 247.125183 71319.0 248.106949 125811.0 248.14296 847220.0 249.112396 92722.0 249.138687 206199.0 250.122025 599352.0 250.148605 66429.0 251.119904 94173.0 251.150177 68652.0 252.138412 127911.0 253.132919 70753.0 257.118866 29146.0 258.128174 121769.0 259.122437 234498.0 260.102844 13548.0 260.130371 94628.0 261.112732 37232.0 261.138306 153329.0 262.12146 29362.0 263.117462 98133.0 263.153595 174401.0 264.136658 490051.0 264.162842 66518.0 265.16861 28816.0 266.153259 32889.0 272.141571 14068.0 273.137817 179768.0 274.145264 130304.0 276.136719 107995.0 277.132324 51692.0 277.16922 68052.0 278.145752 24553.0 278.177826 223942.0 279.149048 29445.0 279.184418 301183.0 289.168427 237755.0 289.204803 9264.0 291.148926 11392.0 292.156281 49014.0 306.167633 9649.0 307.179626 28161302.0 308.594421 9669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115182 PEPMASS=307.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="12-ethylidene-14-methyl-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octa deca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(C)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3+ INCHIAUX=ZEMNDQUOMWGCAZ-QLKAYGNNSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115182 SCANS=12748 50.574989 3503.0 55.05468 33644.0 56.049931 52263.0 57.070221 4649.0 58.065529 284014.0 65.039101 4638.0 66.731903 5418.0 66.740471 3393.0 67.041924 6246.0 67.054512 26746.0 68.049637 4408.0 69.034142 5142.0 69.070297 32017.0 70.065437 692484.0 72.080856 14937.0 79.054459 54497.0 80.049347 13483.0 81.070038 79463.0 82.065292 276225.0 82.385033 4720.0 83.04921 18201.0 84.044518 5476.0 84.081017 47005.0 84.959557 4239.0 86.059891 8682.0 91.054222 54799.0 93.069847 63391.0 94.065163 47185.0 95.049057 5178.0 95.085564 39602.0 96.08075 23116.0 97.064659 9200.0 97.088623 4663.0 98.059868 4790.0 98.096497 4968.0 103.054367 5090.0 105.069679 106042.0 106.064842 22401.0 107.048561 5582.0 107.072807 4962.0 107.085487 28179.0 108.044693 4023.0 108.080528 32432.0 109.064728 20991.0 110.060204 6775.0 110.096107 26694.0 112.102898 4817.0 112.111832 126685.0 115.054192 14627.0 117.056923 4776.0 117.069649 20141.0 118.064873 36581.0 118.639053 3819.0 119.085327 34965.0 120.080788 8269.0 121.064667 6186.0 121.088348 9254.0 122.096252 74716.0 123.103973 23802.0 124.111931 33932.0 128.062027 4509.0 129.07016 33427.0 130.065002 296080.0 131.072723 26523.0 131.085312 17598.0 132.080811 37167.0 133.064484 38138.0 134.060196 5227.0 134.09639 36959.0 135.080124 6466.0 136.075073 5075.0 136.112091 89537.0 136.187271 4711.0 138.091599 4449.0 142.065323 14066.0 143.072845 37262.0 143.084381 7407.0 144.044556 4253.0 144.080597 239599.0 147.079956 6461.0 148.111847 60662.0 149.11911 4653.0 150.091354 4306.0 150.12648 6288.0 154.064728 53988.0 155.073029 26882.0 156.080597 157375.0 156.095261 5067.0 157.088608 17157.0 158.059906 31632.0 158.096054 71745.0 160.111832 6472.0 162.090866 5528.0 162.127533 9161.0 164.106644 7342.0 167.072632 395899.0 168.080536 1003640.0 169.075027 15790.0 169.089447 32799.0 170.059753 72400.0 170.082504 4925.0 170.096664 58467.0 171.091476 9463.0 172.075226 38298.0 172.098755 6437.0 176.10675 82167.0 178.122391 14958.0 179.085663 6688.0 180.080444 899452.0 181.088333 157305.0 181.105362 6296.0 182.060394 39046.0 182.096786 138169.0 183.067993 105305.0 183.091339 567063.0 184.075378 89806.0 184.096924 13524.0 184.113571 14157.0 185.10704 99275.0 186.090652 35289.0 191.072388 130214.0 192.080429 129201.0 193.088165 111170.0 194.0961 364122.0 195.068802 6407.0 195.090363 26317.0 195.108017 27912.0 196.07518 129595.0 196.098495 147336.0 196.113007 119414.0 197.083145 19567.0 197.107056 73285.0 198.091248 32109.0 198.114716 65034.0 199.084961 7406.0 199.121811 4871.0 204.080093 120089.0 205.08815 268367.0 206.096512 275826.0 207.067566 10373.0 207.104294 305167.0 208.078156 74736.0 208.112167 297774.0 209.082764 27829.0 209.103775 91758.0 210.090561 31713.0 210.127396 28422.0 211.085098 5222.0 211.12175 27644.0 213.102158 37635.0 217.088272 187122.0 218.096069 238042.0 219.103958 246081.0 220.074417 40201.0 220.112396 675084.0 221.082565 70938.0 221.105759 71914.0 221.120422 88302.0 222.093155 104016.0 222.127853 651439.0 223.083832 13683.0 223.100266 9018.0 223.121826 80432.0 224.093948 21462.0 224.104813 16714.0 224.129791 5876.0 224.144119 19425.0 225.102264 24719.0 226.108902 34145.0 230.095871 26515.0 231.103683 127438.0 232.111633 173696.0 233.078949 8376.0 233.121353 167502.0 234.093582 42205.0 234.128098 162146.0 235.09816 136795.0 235.124146 79007.0 236.106995 49674.0 236.14296 492862.0 237.101959 8561.0 237.138687 7504.0 238.110184 6746.0 238.158264 9355.0 242.096039 17386.0 243.103821 51635.0 244.113159 8619.0 245.107346 19960.0 246.095917 6031.0 246.128006 124741.0 247.097198 13565.0 247.125259 23388.0 248.106827 46187.0 248.142578 297235.0 249.112564 31511.0 249.138611 67372.0 250.122314 213517.0 250.149094 19977.0 251.12056 37082.0 251.154053 23704.0 252.138458 40531.0 253.132492 28907.0 258.126892 48529.0 259.122375 67508.0 260.130585 29750.0 261.114746 9696.0 261.138031 52711.0 262.121185 18304.0 263.117493 30121.0 263.153687 55917.0 264.136932 174978.0 264.162903 20355.0 265.133301 4445.0 265.16745 7271.0 266.1539 7461.0 273.137146 76108.0 274.144897 47991.0 275.153564 7089.0 276.136963 42057.0 277.131836 21700.0 277.168915 23715.0 278.145294 10733.0 278.177643 79297.0 279.150665 7633.0 279.184235 92485.0 289.168762 74172.0 291.15094 5437.0 292.154938 8156.0 307.179688 9281541.0 329.428253 4047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115183 PEPMASS=341.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="12-ethylidene-14-methyl-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octa deca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:205060" [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(C)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3+ INCHIAUX=ZEMNDQUOMWGCAZ-QLKAYGNNSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115183 SCANS=12749 53.255009 2330.0 56.769829 1786.0 57.951691 2370.0 63.85508 2366.0 82.826561 2203.0 104.272682 2662.0 115.297913 2334.0 183.094223 3101.0 192.082245 4404.0 193.994583 2150.0 208.077423 8256.0 208.113327 9918.0 221.082443 2856.0 223.099869 3542.0 253.074722 3500.0 262.891571 4011.0 263.156158 9130.0 263.222198 2310.0 291.15033 200481.0 341.13974 3444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115184 PEPMASS=341.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="12-ethylidene-14-methyl-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octa deca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:205060" [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(C)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C20H22N2O/c1-3-13-11-22(2)9-8-20-16-6-4-5-7-17(16)21-19(20)15(12-23)14(13)10-18(20)22/h3-7,12,14,18H,8-11H2,1-2H3/p+1/b13-3+ INCHIAUX=ZEMNDQUOMWGCAZ-QLKAYGNNSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115184 SCANS=12750 52.014729 2136.0 58.969891 2095.0 60.542999 2241.0 64.152061 2174.0 76.79467 2293.0 82.009773 2302.0 92.386108 2515.0 106.066208 2187.0 159.658722 2596.0 165.914581 2242.0 172.740616 2198.0 190.998367 2332.0 192.081375 2780.0 208.113892 3343.0 221.086945 2603.0 223.100082 4503.0 263.154633 4023.0 291.15036 116339.0 291.186127 4066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115185 PEPMASS=303.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-.beta.-naphthoflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1 INCHI=InChI=1S/C20H14O3/c1-22-15-9-6-14(7-10-15)19-12-17(21)20-16-5-3-2-4-13(16)8-11-18(20)23-19/h2-12H,1H3 INCHIAUX=LNVFIVSNGPLFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115185 SCANS=12751 63.211811 3072.0 65.450417 3350.0 68.997757 7587.0 73.949181 3539.0 79.054939 16132.0 84.960007 5628.0 89.03965 4449.0 89.384727 2785.0 92.116341 2836.0 97.724937 3196.0 103.054123 40220.0 104.281578 3605.0 105.070053 12416.0 114.420288 3551.0 115.054237 258685.0 116.025932 4143.0 118.041733 19879.0 121.064842 3812.0 130.057449 3744.0 133.064896 386768.0 135.044388 36504.0 143.049454 91167.0 144.020691 7074.0 144.056839 4565.0 145.065414 19633.0 155.060791 13753.0 159.044067 449470.0 161.059296 4777.0 167.049377 5063.0 171.044052 278446.0 189.054489 213832.0 191.085526 39107.0 192.093185 62359.0 202.078522 4450.0 203.085922 22906.0 204.094055 24608.0 215.085388 87392.0 215.107529 5327.0 216.092896 51950.0 217.100677 4259.0 218.072739 5471.0 231.079834 28524.0 232.088318 80584.0 236.092621 4242.0 242.07254 6473.0 243.081314 14444.0 244.08873 14573.0 246.10202 4482.0 247.11145 85645.0 259.074951 30292.0 260.083038 3155238.0 271.074951 5930.0 275.106903 21515.0 281.785492 3264.0 287.069733 6026.0 288.077789 1531699.0 301.73996 4839.0 303.101166 6535327.0 304.473663 3714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115186 PEPMASS=325.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-.beta.-naphthoflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1 INCHI=InChI=1S/C20H14O3/c1-22-15-9-6-14(7-10-15)19-12-17(21)20-16-5-3-2-4-13(16)8-11-18(20)23-19/h2-12H,1H3 INCHIAUX=LNVFIVSNGPLFPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115186 SCANS=12752 60.53191 2256.0 82.389221 3177.0 93.037064 3056.0 136.196701 2542.0 153.999985 2401.0 209.116714 5337.0 237.112106 4277.0 303.41452 3025.0 325.08316 899447.0 343.094574 36583.0 366.109741 39975.0 575.392395 2300.0 647.813782 2852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115187 PEPMASS=384.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(3-fluorophenyl)-2-methyl(1,2,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl) phenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C2Nc3ccccc3N2C(c2cccc(F)c2)=C1C(=O)c1ccccc1 INCHI=InChI=1S/C24H18FN3O/c1-15-21(23(29)16-8-3-2-4-9-16)22(17-10-7-11-18(25)14-17)28-20-13-6-5-12-19(20)27-24(28)26-15/h2-15H,1H3,(H,26,27) INCHIAUX=SJMHENUYUCPNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115187 SCANS=12753 50.015549 740971.0 51.02327 579514.0 51.693619 59009.0 53.03904 1732023.0 55.018311 329449.0 65.039062 393775.0 77.038643 1192717.0 81.033638 1320225.0 91.054314 341686.0 92.0495 2223873.0 92.39537 91442.0 93.057243 459551.0 95.049156 5027639.0 103.054192 1359691.0 104.752922 84805.0 105.033417 106409304.0 105.314697 98687.0 106.052422 144741.0 107.060059 454031.0 117.044609 151958.0 118.05246 235134.0 118.064713 148307.0 119.060562 110907.0 121.044823 407942.0 123.023781 108566.0 127.053772 354947.0 129.043884 69682.0 131.049957 117934.0 131.060532 941845.0 132.055145 142706.0 133.038895 131034.0 133.06337 5678637.0 133.075165 351052.0 134.071136 52810944.0 135.055252 347136.0 145.045685 120042.0 145.064255 825378.0 146.052216 3346773.0 147.060165 4085721.0 149.039597 91957.0 155.048996 208154.0 155.060226 812389.0 158.071045 7383936.0 159.053696 78436.0 160.050217 4124960.0 163.055191 308789.0 165.069656 12556616.0 170.054504 126067.0 170.071259 845924.0 171.078568 1108299.0 173.039261 14094084.0 176.081207 97266.0 183.060181 1533416.0 183.079651 336669.0 184.068253 297118.0 184.086136 1495893.0 185.075806 7158621.0 193.076416 106437.0 196.068375 84132.0 199.073288 633446.0 202.077271 1975315.0 203.085159 3636567.0 207.060547 291848.0 208.068085 848012.0 209.075699 8759456.0 209.417465 146776.0 220.06601 88350.0 220.086105 330981.0 221.074997 753241.0 222.083298 1683505.0 223.0914 4428862.0 231.07962 336864.0 233.075714 3091404.0 235.078888 118983.0 236.062714 1415937.0 240.093323 616367.0 244.086716 370667.0 248.086411 130356.0 250.101135 133798.0 251.086121 6578837.0 258.101624 118429.0 260.118622 77824.0 264.092377 579420.0 278.108002 925571.0 288.112854 3008121.0 289.098328 115084.0 303.185852 83114.0 306.102814 108662.0 351.116608 425869.0 365.128937 79867.0 366.138489 383672.0 382.191437 125711.0 383.144958 106504.0 384.14975 148721408.0 386.122131 120523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115188 PEPMASS=382.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(3-fluorophenyl)-2-methyl(1,2,5-trihydropyrimidino[1,2-a]benzimidazol-3-yl) phenyl ketone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C2Nc3ccccc3N2C(c2cccc(F)c2)=C1C(=O)c1ccccc1 INCHI=InChI=1S/C24H18FN3O/c1-15-21(23(29)16-8-3-2-4-9-16)22(17-10-7-11-18(25)14-17)28-20-13-6-5-12-19(20)27-24(28)26-15/h2-15H,1H3,(H,26,27) INCHIAUX=SJMHENUYUCPNCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115188 SCANS=12754 69.009956 2253.0 82.423798 3629.0 83.248253 2520.0 88.567123 2510.0 95.030289 3570.0 117.04525 9197.0 119.049896 5736.0 131.049088 5988.0 132.0327 3939.0 132.056625 86526.0 142.04097 8665.0 143.050247 5430.0 156.056427 57101.0 157.890198 2716.0 158.022919 2829.0 158.036057 14171.0 160.668427 2751.0 182.072754 3683.0 193.077026 5600.0 195.838303 3185.0 234.103546 29659.0 256.087982 4905.0 258.102417 8850.0 271.074432 45571.0 272.08252 21749.0 276.094208 5606.0 277.102173 12283.0 285.090668 5540.0 286.099091 15998.0 290.074432 2875.0 302.075409 4448.0 304.088837 38873.0 331.148163 2894.0 362.129669 4175.0 364.125275 5346.0 366.103912 42247.0 367.113739 3961.0 382.136139 345979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115189 PEPMASS=363.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(3-ethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f]benzo[b ]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 INCHI=InChI=1S/C23H26N2O2/c1-4-27-16-9-7-8-15(12-16)22-21-19(13-23(2,3)14-20(21)26)24-17-10-5-6-11-18(17)25-22/h5-12,22,24-25H,4,13-14H2,1-3H3 INCHIAUX=QQBFAVBJOBJSKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115189 SCANS=12755 55.054649 18199.0 81.069771 3770.0 82.409279 3579.0 83.043808 6509.0 83.049316 166231.0 92.049744 6581.0 107.048607 3809.0 108.068047 4308.0 119.049393 3657.0 119.060013 3314.0 123.706383 2865.0 130.065247 40887.0 133.07579 74892.0 135.081039 3701.0 147.043976 15751.0 148.568649 3441.0 156.067474 4708.0 157.075836 586207.0 158.083954 12399.0 159.091644 40814.0 161.095551 5940.0 171.092316 4773.0 173.107208 31889.0 175.075195 4576.0 183.09169 22340.0 185.070618 766868.0 190.072952 4710.0 197.10759 13083.0 198.114761 4419.0 199.088318 7457.0 199.122726 16812.0 208.098831 13510.0 209.107086 4782.0 211.086349 69691.0 213.126953 5697.0 215.117538 3492.0 218.975693 3346.0 223.122375 108282.0 225.101669 16891.0 229.699524 3740.0 232.098236 4657.0 240.125946 3394.0 241.133041 5793285.0 242.134445 4556.0 264.1362 4811.0 265.133911 3761.0 301.12915 3931.0 307.143433 4331.0 315.148132 16801.0 329.164429 3735.0 345.198334 7694.0 347.177002 4001.0 361.190277 3943.0 363.206055 2164309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115190 PEPMASS=361.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(3-ethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f]benzo[b ]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 INCHI=InChI=1S/C23H26N2O2/c1-4-27-16-9-7-8-15(12-16)22-21-19(13-23(2,3)14-20(21)26)24-17-10-5-6-11-18(17)25-22/h5-12,22,24-25H,4,13-14H2,1-3H3 INCHIAUX=QQBFAVBJOBJSKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115190 SCANS=12756 61.156528 2628.0 63.110439 2910.0 66.758423 2857.0 70.902962 2413.0 82.418213 3372.0 92.050827 3228.0 93.03466 10767.0 103.527931 3059.0 107.050568 3336.0 107.061752 6033.0 108.02198 5785.0 116.027252 10023.0 117.045883 27845.0 119.050461 4764.0 121.029861 16310.0 130.054352 15759.0 131.061798 951516.0 132.058472 3834.0 134.263107 2673.0 140.495468 2738.0 143.061707 11082.0 145.041 110032.0 145.053177 5688.0 145.065994 23311.0 157.077713 11670.0 161.097336 3622.0 162.044037 44453.0 163.051697 38209.0 169.041306 87912.0 171.093445 44709.0 180.068542 4151.0 181.077835 30803.0 189.198456 3301.0 192.989395 3824.0 195.092804 18292.0 197.10849 4183.0 207.093185 6939.0 211.088181 18984.0 213.10347 4912.0 221.072571 15299.0 221.108688 168823.0 221.132446 5806.0 222.081406 4273.0 223.088943 3291.0 225.103714 85273.0 226.110825 5400.0 239.119934 5861.0 240.103455 5130.0 247.087601 4130.0 251.120132 6482.0 258.081177 23496.0 259.088318 3233.0 260.330383 2947.0 263.1185 13560.0 271.089172 4411.0 275.083374 144230.0 287.119995 15756.0 290.070435 16278.0 297.105194 5028.0 299.119171 49155.0 312.125946 3894.0 313.13501 28609.0 314.143829 23193.0 315.150543 30699.0 327.150421 6103.0 328.158234 3457.0 331.146027 49703.0 341.167297 5822.0 343.181915 450414.0 361.192749 1664802.0 375.171631 29481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115191 PEPMASS=385.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(3-ethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f]benzo[b ]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 INCHI=InChI=1S/C23H26N2O2/c1-4-27-16-9-7-8-15(12-16)22-21-19(13-23(2,3)14-20(21)26)24-17-10-5-6-11-18(17)25-22/h5-12,22,24-25H,4,13-14H2,1-3H3 INCHIAUX=QQBFAVBJOBJSKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115191 SCANS=12757 54.32856 2386.0 82.406387 2360.0 97.002213 2286.0 98.012543 2531.0 136.22374 2743.0 139.424545 3487.0 203.275696 2946.0 223.431763 2806.0 275.640381 2452.0 344.113251 4032.0 385.18808 2278634.0 403.197449 5037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115192 PEPMASS=397.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(3-ethoxyphenyl)-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f]benzo[b ]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 INCHI=InChI=1S/C23H26N2O2/c1-4-27-16-9-7-8-15(12-16)22-21-19(13-23(2,3)14-20(21)26)24-17-10-5-6-11-18(17)25-22/h5-12,22,24-25H,4,13-14H2,1-3H3 INCHIAUX=QQBFAVBJOBJSKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115192 SCANS=12758 59.446239 2118.0 68.995567 15032.0 90.933678 4088.0 99.06572 2688.0 104.308807 2826.0 112.985947 22046.0 118.678703 3480.0 129.622467 2275.0 131.061829 14386.0 151.007492 2280.0 172.635284 2852.0 208.817856 10079.0 292.955017 2337.0 303.259369 2573.0 316.217102 2701.0 343.182465 4970.0 361.193207 51699.0 383.549927 2434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115193 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-dimethoxy-2-(3-methoxyphenyl)chromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccc(OC)cc3c(=O)c2OC)c1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-5-11(9-12)17-18(22-3)16(19)14-10-13(21-2)7-8-15(14)23-17/h4-10H,1-3H3 INCHIAUX=PRWZDYJHEPXPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115193 SCANS=12759 50.775299 121900.0 53.03915 222686.0 71.071426 106928.0 76.230797 138272.0 79.018204 538438.0 79.054611 143419.0 91.054642 711658.0 92.025963 204978.0 92.365784 152214.0 94.505951 134764.0 94.891533 113057.0 95.049713 894340.0 105.033653 3494066.0 106.040543 136742.0 107.012848 892554.0 107.049042 964769.0 110.036293 195918.0 119.049057 952806.0 120.057617 174096.0 121.064873 1031935.0 122.03624 201346.0 123.044769 527391.0 125.059776 2135027.0 126.346893 157764.0 133.028397 1484502.0 133.065475 197510.0 135.044189 14576266.0 135.054062 503309.0 135.080612 283903.0 137.059799 303628.0 147.044434 562047.0 148.05217 2173909.0 149.024323 175606.0 149.060394 913311.0 151.039108 6284750.0 153.056213 130963.0 163.039108 1042220.0 165.069794 173848.0 168.042099 1930286.0 168.056366 273983.0 168.98642 138929.0 169.065369 176721.0 171.080765 602005.0 177.018738 140513.0 177.055283 149736.0 181.049454 160980.0 181.064484 908440.0 182.072403 687151.0 183.080719 266904.0 184.051376 599294.0 192.042267 186548.0 195.080612 519966.0 196.052261 247156.0 197.060379 1085321.0 199.075226 2336184.0 208.068893 621092.0 209.060318 501216.0 210.067215 944235.0 211.075424 11087278.0 213.091537 504314.0 223.077728 195943.0 224.047073 1143118.0 224.083038 257702.0 225.055023 470545.0 225.09137 1350609.0 226.062378 1533662.0 227.070282 8549631.0 234.601227 156732.0 237.054428 725463.0 238.06105 264958.0 239.069809 3281727.0 240.040878 260009.0 240.077942 1669053.0 241.085709 3501997.0 242.093445 156716.0 244.075287 185749.0 244.746567 150754.0 251.070175 1047057.0 252.041397 1206602.0 252.077271 793740.0 253.085388 697525.0 254.057236 4883043.0 255.065186 10959886.0 256.074127 158885.0 257.116547 490658.0 266.056976 277322.0 267.065094 48162940.0 268.040558 228475.0 268.072784 1483826.0 269.080658 35775808.0 270.088379 22943182.0 279.067078 475755.0 281.081085 2303714.0 282.052002 7779353.0 283.059906 11204760.0 284.06839 279289.0 297.075653 271150240.0 298.083313 62599848.0 300.062439 33937920.0 311.092133 157259.0 312.093353 170804.0 313.10675 302775648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115194 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-dimethoxy-2-(3-methoxyphenyl)chromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccc(OC)cc3c(=O)c2OC)c1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-5-11(9-12)17-18(22-3)16(19)14-10-13(21-2)7-8-15(14)23-17/h4-10H,1-3H3 INCHIAUX=PRWZDYJHEPXPGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115194 SCANS=12760 56.352951 20236.0 58.860512 22940.0 64.25695 23252.0 71.785347 27362.0 72.784126 23576.0 100.270203 21836.0 121.770103 24491.0 151.373749 23607.0 184.871979 23208.0 307.874969 26470.0 320.06427 469411.0 335.088745 22271638.0 353.097595 294076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115195 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthaline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 INCHIAUX=QJTBIAMBPGGIGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115195 SCANS=12761 50.470749 121014.0 51.853779 131867.0 57.102928 133062.0 59.716549 138314.0 66.046608 202049.0 67.884987 131503.0 79.054443 553611.0 80.002274 132674.0 81.03334 128114.0 82.40329 128903.0 89.03875 205916.0 90.045914 154996.0 91.054001 746744.0 92.872124 133139.0 94.374397 123409.0 95.048637 173663.0 103.053993 2890625.0 104.049469 264891.0 105.069542 660654.0 114.033546 129555.0 115.042084 227711.0 115.053841 146040.0 116.049347 697920.0 117.057022 4497995.0 118.041451 1043695.0 119.049187 283970.0 121.201111 129456.0 127.041733 745944.0 128.049133 1936762.0 130.028885 2140617.0 130.064682 1483865.0 132.044601 277104.0 133.064545 855166.0 142.028458 324867.0 143.035706 1326129.0 144.044174 3109959.0 145.051941 6113729.0 145.064758 226453.0 146.03598 884011.0 146.05925 287088.0 147.042618 417099.0 156.044098 674995.0 157.051956 7756301.0 158.023422 3626798.0 158.059494 2217669.0 160.03949 196945.0 160.075256 524937.0 172.038895 2925468.0 173.046692 18312484.0 187.399597 250247.0 188.070145 330924448.0 188.742615 163804.0 190.051056 240282.0 191.055588 481994.0 204.067657 141851.0 205.315125 196216.0 206.080704 322196832.0 206.854294 153600.0 208.085266 753948.0 229.096313 3979651.0 234.075394 40236132.0 308.091827 254509.0 322.10437 215863.0 338.098602 183725.0 339.110504 202327.0 354.132385 160153216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115196 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthaline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 INCHIAUX=QJTBIAMBPGGIGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115196 SCANS=12762 73.945381 3988.0 79.05426 4448.0 82.387329 3669.0 91.054192 7039.0 91.319397 2806.0 92.367287 3201.0 94.220947 3230.0 98.853447 3062.0 102.477249 2920.0 103.054108 41234.0 104.270821 3297.0 105.069656 4554.0 105.674911 3241.0 116.049622 7141.0 117.057182 49683.0 118.041206 7631.0 118.640869 3337.0 119.049347 5273.0 127.041634 11913.0 128.049301 28846.0 130.028885 26541.0 130.065247 18497.0 132.057053 3063.0 133.064896 12910.0 143.036224 23651.0 144.044098 49373.0 145.052185 77216.0 146.036179 7728.0 156.044205 6362.0 157.052063 103610.0 157.954224 4759.0 158.02388 39997.0 158.059601 28280.0 160.075348 4179.0 172.03923 33156.0 173.046906 212420.0 174.054169 4063.0 188.070312 4220287.0 191.057617 6941.0 206.080902 4204923.0 208.084854 4561.0 208.919525 7266.0 229.096542 33516.0 234.075638 575613.0 338.090424 4688.0 339.10968 3849.0 354.132721 2053632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115197 PEPMASS=376.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthaline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 INCHIAUX=QJTBIAMBPGGIGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115197 SCANS=12763 50.12677 2271.0 69.474419 2011.0 76.147728 2362.0 104.282341 2631.0 257.48465 2464.0 272.745605 2532.0 337.657471 2314.0 376.114655 399161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115198 PEPMASS=376.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthaline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C20H19NO5/c1-23-15-6-5-13(10-16(15)24-2)20(22)19-14-11-18(26-4)17(25-3)9-12(14)7-8-21-19/h5-11H,1-4H3 INCHIAUX=QJTBIAMBPGGIGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115198 SCANS=12764 53.465519 2262.0 61.396599 2403.0 69.380417 2237.0 79.915802 2221.0 118.630638 2564.0 136.183136 2728.0 147.855194 2546.0 157.940613 2340.0 177.646545 2455.0 275.891815 2917.0 370.878967 3814.0 376.114838 1118113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115199 PEPMASS=148.094 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINCHONIDINE CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18-,19+/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-YNRGSOABSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115199 SCANS=12765 53.002781 2578.0 53.0392 3121.0 55.05476 46001.0 56.049881 10292.0 63.042339 2437.0 65.038887 13647.0 67.054619 299540.0 67.256157 2051.0 68.049759 16275.0 68.057762 5358.0 69.057632 8786.0 69.07019 9838.0 71.478844 2359.0 79.054466 20033.0 80.049728 72081.0 81.057663 15656.0 81.070107 71393.0 82.065338 79695.0 82.396133 2458.0 83.073067 15201.0 91.054047 4121.0 92.049553 12169.0 92.375076 2423.0 94.046928 4179.0 94.065178 22013.0 95.072792 12650.0 95.085381 19446.0 96.080811 13376.0 98.096497 19862.0 100.04689 74556.0 100.549133 3376.0 101.054764 82129.0 101.555992 3449.0 104.283043 2560.0 105.069237 2639.0 107.054268 2880.0 107.085114 3545.0 108.080704 45264.0 109.101189 42677.0 118.066513 2455.0 120.062599 20702.0 121.069969 3897.0 122.096733 20524.0 130.065109 173341.0 131.068527 3575.0 132.080627 8878.0 133.052261 30125.0 136.111908 28042.0 137.11969 4678.0 144.081314 3058.0 148.039093 3176.0 148.093826 170128.0 148.596054 17024.0 158.059952 141096.0 158.084 13050.0 159.067947 313364.0 159.091232 221488.0 160.074966 74962.0 160.094055 13029.0 172.076172 2719.0 185.071198 3349.0 187.086349 166019.0 188.089722 12162.0 199.086487 3714.0 201.102112 12525.0 255.149048 4334.0 308.421906 2931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115200 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINCHONIDINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18-,19+/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-YNRGSOABSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115200 SCANS=12766 53.039009 12267.0 54.706699 2416.0 55.054588 13919.0 56.049992 5810.0 58.065491 2694.0 60.5364 2212.0 64.340027 2493.0 65.038879 4270.0 67.054657 45882.0 68.04966 11104.0 69.057663 9328.0 70.065422 5669.0 79.054512 147866.0 80.049812 30004.0 81.070137 225382.0 82.065323 53007.0 84.080788 5718.0 90.976593 14862.0 91.054176 14742.0 93.069946 11647.0 94.065117 15730.0 95.072906 11481.0 95.085457 6230.0 96.080582 15779.0 97.53511 3232.0 105.069504 19134.0 106.064529 3917.0 107.073082 2765.0 107.08522 5374.0 108.080742 25829.0 110.096298 26036.0 115.054253 3437.0 118.650497 2692.0 120.080597 5505.0 122.096092 18275.0 124.112007 5998.0 128.049194 9694.0 130.065125 112165.0 132.080872 13142.0 134.096466 40614.0 135.10405 5580.0 136.112213 15492.0 138.127319 2842.0 142.065048 64297.0 143.073105 29104.0 144.080902 28435.0 154.065002 47742.0 156.043839 5880.0 156.080826 73507.0 158.060074 4214.0 159.067764 12058.0 166.065262 6315.0 166.122894 18281.0 167.073532 22515.0 168.080734 84253.0 169.075607 11208.0 170.094604 3700.0 172.075333 18549.0 180.08046 27524.0 181.075134 4819.0 182.096924 4805.0 183.091385 13759.0 184.075485 16522.0 192.081055 3845.0 193.088135 5318.0 194.097046 19719.0 195.090912 3164.0 196.112 21056.0 197.107025 14754.0 204.081131 5730.0 205.089401 3183.0 206.096054 14493.0 208.111679 9570.0 209.106445 3869.0 216.806152 3153.0 218.096329 5409.0 219.104126 5607.0 220.112549 9616.0 221.107635 10726.0 222.11441 5675.0 223.121964 19551.0 224.141815 2866.0 232.112183 4729.0 234.126678 19537.0 235.123413 25858.0 236.143631 3679.0 238.160141 3410.0 248.14183 11524.0 249.14032 3798.0 266.154724 3472.0 277.169708 132906.0 294.919067 11667.0 295.180084 1219479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115201 PEPMASS=204.589 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(amidinoamino)-2-({[5-(dimethylamino)naphthyl]sulfonyl}amino)pentanoic acid CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(=N)N)C(=O)O)cccc12 INCHI=InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21) INCHIAUX=HRBPBWKDJGGGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115201 SCANS=12767 55.441399 3439.0 58.029228 7897.0 58.065609 32931.0 59.044868 5177.0 59.048222 181299.0 60.056068 220328.0 68.049713 45784.0 69.05764 14844.0 69.913696 4230.0 70.065483 5396341.0 70.217583 4835.0 71.049461 125119.0 71.068764 119914.0 72.056023 59033.0 72.081123 7932.0 73.063751 481004.0 75.941162 4179.0 83.06076 4836.0 84.959869 143905.0 85.063637 47217.0 85.075867 26777.0 86.059563 3630.0 86.071472 142872.0 87.079247 234570.0 88.075729 15198.0 91.054169 14068.0 95.060097 5168.0 97.076477 3754.0 99.043907 24069.0 99.554878 7989.0 100.086861 24810.0 101.094727 61208.0 102.970177 16903.0 103.054253 31376.0 105.052841 25834.0 105.070137 8484.0 110.071381 7347.0 112.0868 466778.0 113.090408 9351.0 114.054863 281599.0 115.054062 280855.0 116.070198 40948.0 117.057159 71847.0 117.06971 5774.0 118.065247 34702.0 119.068916 133092.0 127.053757 5438.0 127.097473 40352.0 128.05072 7140.0 128.061844 201310.0 129.069855 146175.0 129.113525 4906.0 130.064713 37846.0 130.074417 5169.0 130.097366 170875.0 131.049118 135132.0 131.073059 39553.0 132.043762 3888.0 132.056625 15429.0 132.080704 231777.0 133.065094 14892.0 133.084442 125367.0 141.057449 7027.0 142.052155 4099.0 142.065063 117367.0 143.071838 7126.0 144.080231 55406.0 144.549866 82750.0 145.051758 42272.0 145.064194 10647.0 145.088211 9185.0 146.060089 42834.0 146.096802 36665.0 147.0439 146248.0 152.0616 161210.0 152.562836 7670.0 154.064896 58733.0 155.072754 59769.0 156.080597 940351.0 157.075592 65785.0 157.087997 235315.0 157.987961 5505.0 158.059906 6242.0 158.079544 6062.0 158.093018 46302.0 159.067825 21978.0 160.075455 569785.0 161.059433 9091.0 161.081329 39087.0 162.973251 8815.0 168.080276 6607.0 170.095963 100783.0 171.088242 32334.0 171.105331 76831.0 171.491745 5475.0 172.075455 4198552.0 172.661774 4401.0 173.047897 14867.0 173.079025 254530.0 173.104202 20404.0 174.074142 67164.0 174.091064 265704.0 175.098145 39524.0 175.118637 54401.0 176.065323 9278.0 180.983704 40162.0 181.585739 196942.0 182.086945 15772.0 183.577988 69296.0 184.076065 8035.0 186.091705 44060.0 187.0616 13066.0 187.098541 15188.0 188.053757 4655.0 188.070221 184205.0 189.078064 306946.0 190.081635 18329.0 192.047592 27333.0 196.572845 15370.0 197.076675 2111712.0 197.57811 230355.0 198.116013 4873.0 202.086227 41619.0 203.093719 350159.0 204.048523 4927.0 204.098206 31217.0 204.588409 4270500.0 205.089859 503964.0 205.348801 5207.0 220.04277 18351.0 221.049866 42962.0 225.100739 18642.0 234.058289 19859.0 236.059372 252588.0 237.042404 33636.0 237.068085 5458.0 247.053574 7039.0 251.084549 152887.0 252.066376 26642.0 303.115509 6434.0 349.120697 61340.0 350.124878 3995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115202 PEPMASS=408.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(amidinoamino)-2-({[5-(dimethylamino)naphthyl]sulfonyl}amino)pentanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(=N)N)C(=O)O)cccc12 INCHI=InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21) INCHIAUX=HRBPBWKDJGGGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115202 SCANS=12768 55.01833 4579.0 59.04826 45220.0 60.052872 6341.0 60.056091 138673.0 68.049843 17411.0 70.065514 1293694.0 71.049522 94228.0 72.044701 97362.0 72.056023 5558.0 73.063744 29322.0 82.407013 3511.0 85.075989 7514.0 86.071678 28306.0 87.0793 54747.0 88.075783 14470.0 91.054337 16631.0 95.061043 4674.0 103.054192 31169.0 105.069931 15637.0 112.0868 71547.0 114.054764 20735.0 115.05426 36737.0 115.086487 4172.0 116.070328 14140.0 117.057098 13613.0 117.069763 8124.0 118.065086 72532.0 119.068916 36402.0 127.053757 14778.0 128.051422 3906.0 128.06189 88182.0 129.069824 213079.0 130.064804 32335.0 130.097488 208136.0 131.049164 112061.0 131.072845 243932.0 132.080536 34035.0 133.064636 38397.0 133.084595 4202.0 139.053375 5277.0 141.069595 19882.0 142.065308 4338.0 142.077545 5814.0 143.073334 7285.0 143.08519 8034.0 144.080734 149320.0 145.064621 21225.0 145.087784 12433.0 146.05986 7881.0 146.096344 215389.0 147.025742 4126.0 147.067764 8435.0 148.07547 5082.0 153.069962 5566.0 154.064972 131619.0 155.07283 306862.0 156.08049 35609.0 157.088272 5413.0 158.060028 17547.0 158.095428 13088.0 159.044571 38726.0 159.067413 96466.0 160.075562 67234.0 161.059525 16425.0 168.08078 66233.0 169.088623 46199.0 170.059814 3783.0 170.096161 198805.0 171.104172 90010.0 172.075287 30047.0 173.083023 32011.0 174.013397 14859.0 174.091263 1287443.0 184.075378 74563.0 186.053802 8235.0 186.09111 259802.0 187.062622 81935.0 191.03923 15312.0 200.070038 4799.0 201.076965 4686.0 202.086105 486665.0 206.063187 81905.0 212.116776 3882.0 213.101593 6727.0 217.05513 34160.0 234.057846 127178.0 237.044495 17125.0 252.041473 4073.0 252.068634 39295.0 261.069794 4892.0 303.115936 15405.0 349.121857 15433.0 366.150665 11145.0 391.143341 97135.0 408.169403 2993655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115203 PEPMASS=406.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-(amidinoamino)-2-({[5-(dimethylamino)naphthyl]sulfonyl}amino)pentanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(=N)N)C(=O)O)cccc12 INCHI=InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21) INCHIAUX=HRBPBWKDJGGGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115203 SCANS=12769 58.040878 4753.0 63.962059 61664.0 64.970062 11052.0 77.965782 2872.0 79.981163 5785.0 104.317421 2988.0 113.888634 2453.0 114.055946 64842.0 120.422012 2947.0 127.054771 2918.0 129.067291 5493.0 132.412994 2847.0 143.049988 269021.0 154.063217 2997.0 156.077713 32170.0 158.036957 6141.0 168.081482 3322.0 170.084442 168474.0 170.096313 15303.0 171.069061 27542.0 171.088196 14511.0 185.108109 151569.0 186.092163 148313.0 186.11084 4247.0 187.272598 3183.0 214.087158 62603.0 234.059616 596011.0 249.069916 329220.0 256.181824 5331.0 284.065704 2699.0 284.698853 2740.0 320.142517 31929.0 324.038361 2940.0 346.123108 12722.0 362.165253 9867.0 364.133484 134566.0 389.13092 4199.0 406.155334 1509306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115204 PEPMASS=813.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-(amidinoamino)-2-({[5-(dimethylamino)naphthyl]sulfonyl}amino)pentanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1cccc2c(S(=O)(=O)NC(CCCNC(=N)N)C(=O)O)cccc12 INCHI=InChI=1S/C18H25N5O4S/c1-23(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)22-14(17(24)25)8-5-11-21-18(19)20/h3-4,6-7,9-10,14,22H,5,8,11H2,1-2H3,(H,24,25)(H4,19,20,21) INCHIAUX=HRBPBWKDJGGGCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115204 SCANS=12770 60.555481 3307.0 63.96207 12681.0 73.452972 3528.0 73.970451 3368.0 82.422249 4040.0 88.850037 3736.0 94.929817 3013.0 104.316978 4755.0 114.055878 14862.0 132.824341 3192.0 143.050262 57125.0 170.085114 20614.0 171.069229 3893.0 185.108246 27350.0 186.093231 29260.0 200.439453 3968.0 214.087418 13020.0 234.059555 131284.0 234.085159 5823.0 249.070251 61362.0 325.49408 3312.0 364.135895 4429.0 406.155273 478470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115205 PEPMASS=521.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[1-adamantanyl-4-(4-chlorophenyl)imida zol-2-ylthio]ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(-c2ccc(Cl)cc2)cn1C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C29H29ClN2O3S/c30-23-4-1-21(2-5-23)24-16-32(29-13-18-9-19(14-29)11-20(10-18)15-29)28(31-24)36-17-25(33)22-3-6-26-27(12-22)35-8-7-34-26/h1-6,12,16,18-20H,7-11,13-15,17H2 INCHIAUX=PMTCNUHQBGHURV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115205 SCANS=12771 50.015541 68144.0 52.130291 26791.0 53.039051 31921.0 55.018242 27035.0 55.054619 412007.0 57.070278 64786.0 59.322361 33245.0 59.677139 28912.0 65.038689 263667.0 67.054573 4706848.0 67.502663 28714.0 67.885986 27088.0 69.070213 953503.0 69.074211 59604.0 77.039093 199900.0 77.148071 30280.0 78.046539 35763.0 79.054443 14166498.0 81.033623 58934.0 81.070038 3701039.0 91.05426 1881664.0 91.06076 51106.0 93.069901 18827918.0 94.077118 36065.0 95.04921 272264.0 105.045013 63317.0 105.069588 431496.0 107.085403 15543585.0 119.08532 34846.0 133.101273 455012.0 134.711807 63600.0 135.116623 94825320.0 135.523697 60309.0 149.059586 300612.0 151.018387 167195.0 163.038513 41945.0 176.144684 48954.0 178.06076 38859.0 208.992828 216530.0 210.002075 33199.0 212.809158 30423.0 251.002838 35080.0 387.055634 235658.0 521.165039 60226856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115206 PEPMASS=543.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[1-adamantanyl-4-(4-chlorophenyl)imida zol-2-ylthio]ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(-c2ccc(Cl)cc2)cn1C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C29H29ClN2O3S/c30-23-4-1-21(2-5-23)24-16-32(29-13-18-9-19(14-29)11-20(10-18)15-29)28(31-24)36-17-25(33)22-3-6-26-27(12-22)35-8-7-34-26/h1-6,12,16,18-20H,7-11,13-15,17H2 INCHIAUX=PMTCNUHQBGHURV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115206 SCANS=12772 53.40453 2781.0 62.084599 2711.0 67.054581 5971.0 67.689911 3109.0 79.054314 27191.0 81.069962 4149.0 93.069901 42753.0 107.085442 38726.0 118.407448 3342.0 135.116699 207469.0 172.850784 3821.0 335.127625 34276.0 366.092499 50579.0 506.30899 3163.0 543.147461 2426219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115207 PEPMASS=409.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}amino)-2-propanoylcyclohe x-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CCCC1=O INCHI=InChI=1S/C21H23F3N2O3/c1-3-18(27)20-17(5-4-6-19(20)28)25-10-9-14-12(2)26-16-8-7-13(11-15(14)16)29-21(22,23)24/h7-8,11,25-26H,3-6,9-10H2,1-2H3 INCHIAUX=IJLCQLHEYNFARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115207 SCANS=12773 55.018162 6475.0 65.038193 3735.0 69.033737 4165.0 74.148438 3843.0 78.033043 3837.0 79.054489 8857.0 80.049507 16188.0 80.840263 4291.0 91.054337 14605.0 92.884323 4826.0 94.065178 76707.0 103.053841 22040.0 105.069794 32741.0 106.064232 13652.0 107.072723 7886.0 107.085487 4338.0 108.080711 70733.0 109.044701 7566.0 109.064774 6994.0 112.075607 95344.0 115.054123 43390.0 116.049492 4147.0 117.05719 31827.0 118.064972 6162.0 120.080818 31819.0 122.095917 42692.0 124.075943 9757.0 128.061722 81941.0 129.069717 503028.0 130.065033 31909.0 131.072723 16481.0 131.083832 4074.0 132.08078 95760.0 133.044342 4545.0 133.064667 18514.0 134.06015 4311.0 134.095963 24305.0 135.060089 22255.0 136.075653 9541.0 141.057083 22731.0 142.064972 5734.0 143.072708 9677.0 144.080826 18803.0 145.065781 4758.0 145.088303 134948.0 146.096191 21279.0 148.055603 8196.0 148.075378 35188.0 148.111679 14534.0 149.075287 14495.0 150.091217 1302763.0 152.107147 4127.0 154.064865 33902.0 155.072647 48747.0 156.080612 484975.0 157.064835 11800.0 157.088425 421368.0 158.059692 80135.0 159.061523 4721.0 160.075836 34545.0 161.06337 154455.0 162.091141 217536.0 163.098251 5347.0 164.106995 115014.0 168.1017 467812.0 172.075394 5671.0 173.08316 107178.0 174.072449 6949.0 174.090912 55897.0 175.036148 19507.0 176.087158 245374.0 176.106247 47409.0 180.102249 31434.0 184.086365 43796.0 187.042068 3962.0 199.036652 6786.0 201.037598 71635.0 202.046295 17934.0 202.065369 95587.0 205.522354 4950.0 207.048279 21648.0 210.136047 6656.0 214.047241 201883.0 215.07074 34764.0 216.063248 31650.0 222.070648 7447.0 225.052338 46365.0 227.054886 2018377.0 228.062698 437341.0 228.08403 7606.0 240.061417 28606.0 241.071152 39415.0 241.09491 6676.0 242.078278 9789338.0 243.065689 5837.0 248.930908 4214.0 254.968033 4111.0 268.094116 4135.0 275.116272 4832.0 308.541687 4297.0 353.146271 402953.0 374.136139 5204.0 391.16217 340194.0 409.172516 4800572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115208 PEPMASS=407.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}amino)-2-propanoylcyclohe x-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CCCC1=O INCHI=InChI=1S/C21H23F3N2O3/c1-3-18(27)20-17(5-4-6-19(20)28)25-10-9-14-12(2)26-16-8-7-13(11-15(14)16)29-21(22,23)24/h7-8,11,25-26H,3-6,9-10H2,1-2H3 INCHIAUX=IJLCQLHEYNFARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115208 SCANS=12774 57.034149 42215.0 58.49905 2638.0 65.998154 26549.0 69.034088 4933.0 71.049988 137885.0 73.02916 7283.0 78.408127 2731.0 82.419693 3031.0 84.99057 32762.0 92.401093 3423.0 92.995781 34600.0 95.050102 18877.0 96.045723 5400.0 97.065773 4075.0 110.061142 717402.0 113.060806 382705.0 124.076248 20796.0 125.060829 12293.0 130.992188 3585.0 136.241119 3594.0 142.992279 5772.0 151.076523 31968.0 166.087326 3430495.0 180.103073 17557.0 180.988815 4484.0 183.308533 3189.0 192.987885 3748.0 203.434814 2919.0 203.609253 2993.0 204.989319 17185.0 208.98436 7021.0 209.934906 3627.0 220.984665 3194.0 242.985779 6684.0 255.077133 3471.0 270.982727 4146.0 290.988708 4363.0 303.23761 4336.0 316.983398 4740.0 326.095764 3800.0 342.980621 32552.0 351.132385 46173.0 366.979187 26732.0 386.97876 18322.0 406.987335 27379.0 407.158691 1315578.0 427.22403 3189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115209 PEPMASS=431.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}amino)-2-propanoylcyclohe x-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CCCC1=O INCHI=InChI=1S/C21H23F3N2O3/c1-3-18(27)20-17(5-4-6-19(20)28)25-10-9-14-12(2)26-16-8-7-13(11-15(14)16)29-21(22,23)24/h7-8,11,25-26H,3-6,9-10H2,1-2H3 INCHIAUX=IJLCQLHEYNFARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115209 SCANS=12775 65.608551 2627.0 69.248352 2770.0 73.960777 3592.0 75.848587 2457.0 82.411179 2627.0 84.959999 14590.0 90.976952 4166.0 95.410873 2835.0 104.299431 3261.0 157.987289 3541.0 158.976395 12546.0 186.662979 2628.0 208.485367 3312.0 208.505219 8398.0 242.078186 3613.0 303.210449 5118.0 387.544708 2756.0 389.961243 5413.0 407.97052 10373.0 431.154663 1964235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115210 PEPMASS=443.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}amino)-2-propanoylcyclohe x-2-en-1-one CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)CCCC1=O INCHI=InChI=1S/C21H23F3N2O3/c1-3-18(27)20-17(5-4-6-19(20)28)25-10-9-14-12(2)26-16-8-7-13(11-15(14)16)29-21(22,23)24/h7-8,11,25-26H,3-6,9-10H2,1-2H3 INCHIAUX=IJLCQLHEYNFARK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115210 SCANS=12776 56.930141 2453.0 57.03418 3245.0 66.757507 2724.0 68.995277 2470.0 71.049843 14262.0 76.785843 3293.0 84.990349 2893.0 92.402092 2339.0 92.995216 2996.0 102.956863 25538.0 110.061119 94387.0 112.985397 11666.0 113.060829 51919.0 116.856903 2548.0 118.992317 2823.0 130.103668 2701.0 130.99292 10249.0 134.054962 3076.0 166.087265 678918.0 178.991425 2779.0 180.103241 3570.0 208.558182 11431.0 238.930588 9777.0 242.987839 4239.0 303.235138 4859.0 402.97818 3594.0 407.158417 430839.0 422.984344 3036.0 442.974731 22675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115211 PEPMASS=277.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-acetyl-2-(3,4-dimethoxyphenyl)-1-hydroxy-4-methylimidazole CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC INCHI=InChI=1S/C14H16N2O4/c1-8-13(9(2)17)16(18)14(15-8)10-5-6-11(19-3)12(7-10)20-4/h5-7,18H,1-4H3 INCHIAUX=XXLAUKXTMHHSHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115211 SCANS=12777 51.023491 3523.0 53.039051 22450.0 54.034271 16758.0 55.018131 4041.0 55.04216 23303.0 57.50819 3252.0 65.038948 13320.0 66.04673 24911.0 68.99736 16887.0 69.033867 5777.0 72.04464 12890.0 73.959 3298.0 77.038979 6085.0 79.054527 122560.0 80.049751 90943.0 81.033531 7023.0 81.070343 24600.0 83.048752 3950.0 84.044899 3699.0 84.959839 20904.0 91.054108 4348.0 92.025642 3848.0 94.041313 76959.0 95.049026 19800.0 98.03627 8194.0 102.970413 3021.0 105.033447 7504.0 105.044647 8293.0 107.048897 8502.0 109.028221 26785.0 109.064751 70386.0 111.007797 5167.0 118.660713 4065.0 120.04425 13191.0 121.028351 21131.0 122.036087 80071.0 123.172096 3514.0 126.030991 43609.0 135.0439 3942.0 137.022995 3948.0 137.059799 5876.0 139.075714 4819.0 141.054321 19143.0 146.060165 3838.0 147.091339 13047.0 148.039139 36765.0 154.025238 5844.0 155.069855 59325.0 157.075485 5570.0 159.091339 13277.0 161.071472 4586.0 161.578186 4170.0 163.048706 6716.0 163.062439 80746.0 163.075668 20623.0 164.070343 253147.0 165.054398 1095537.0 166.086304 3651.0 171.091309 26088.0 172.099121 6913.0 173.071045 6385.0 174.078934 5134.0 175.086395 288947.0 176.070587 20906.0 181.075409 8402.0 183.09137 14092.0 185.069946 23624.0 187.086334 22429.0 188.09404 18546.0 189.101944 137783.0 190.086014 444432.0 191.044785 16808.0 191.081161 26382.0 192.052795 16558.0 196.099533 26259.0 198.077957 6432.0 199.086349 531526.0 200.071564 25354.0 201.065964 17378.0 201.102066 140880.0 202.074066 32464.0 203.081207 155172.0 204.066101 5444.0 204.089127 5201.0 207.076614 17613.0 211.086609 5835.0 213.065735 14236.0 213.102463 6710.0 214.10939 34290.0 215.080856 76370.0 216.070053 3442.0 216.08902 148748.0 217.062927 39268.0 217.096878 788617.0 218.104279 29830.0 219.076019 112307.0 220.084259 14038.0 225.065048 4047.0 227.081192 198555.0 228.065491 7183.0 229.096863 131840.0 230.067184 8295.0 231.076035 15031.0 231.112411 87125.0 232.084213 25539.0 232.120331 251869.0 233.091461 132555.0 235.107178 108876.0 235.132584 3104.0 241.097061 17526.0 242.104721 19791.0 243.076614 19481.0 244.083221 36171.0 245.091675 1661155.0 246.09877 26264.0 247.070389 30638.0 248.079361 21792.0 249.085434 4737.0 259.107361 308646.0 260.115173 2928888.0 261.086914 84921.0 262.093994 15944.0 263.102142 2549157.0 265.105896 4094.0 277.117828 3218018.0 292.105438 5404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115212 PEPMASS=275.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-acetyl-2-(3,4-dimethoxyphenyl)-1-hydroxy-4-methylimidazole CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC INCHI=InChI=1S/C14H16N2O4/c1-8-13(9(2)17)16(18)14(15-8)10-5-6-11(19-3)12(7-10)20-4/h5-7,18H,1-4H3 INCHIAUX=XXLAUKXTMHHSHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115212 SCANS=12778 53.851879 9614.0 59.0135 12409.0 60.47982 8377.0 60.87883 10378.0 63.18771 8474.0 67.018608 117915.0 68.014023 54225.0 68.997917 13948.0 73.969994 11233.0 83.014076 16351.0 92.014191 62914.0 92.397667 14378.0 93.034576 15617.0 94.029747 148857.0 95.013763 85082.0 104.05088 72296.0 104.30793 13790.0 105.022049 57512.0 107.013969 48414.0 108.021729 13165.0 109.041061 11764.0 111.00885 119689.0 116.050613 10999.0 118.030167 46286.0 118.678352 13896.0 119.051689 16865.0 119.061432 136390.0 120.009399 24071.0 121.029404 51017.0 122.024658 58716.0 123.008789 386259.0 123.019142 30023.0 123.045143 218508.0 125.024147 19195.0 130.06308 10819.0 131.038269 8990.0 131.061188 142904.0 132.03447 12063.0 132.045425 74266.0 133.016922 134046.0 133.029526 87095.0 134.024689 96451.0 135.008804 39764.0 137.035934 9665.0 138.032074 53981.0 138.043365 120437.0 139.05162 39943.0 146.024872 51686.0 146.048309 39426.0 147.05629 1826974.0 148.040176 315576.0 148.052979 19764.0 149.072113 9943.0 158.061188 22331.0 159.033768 77768.0 159.056198 563198.0 160.027252 39731.0 160.040527 82595.0 160.062607 9617.0 161.01178 517526.0 161.036209 23048.0 161.071976 872593.0 162.019547 889647.0 163.051437 23500.0 165.331207 9738.0 166.014313 18512.0 172.064377 17653.0 173.071701 197479.0 174.042099 262101.0 174.056793 82253.0 175.051193 3883635.0 176.035187 1418277.0 177.018433 10670.0 177.04306 64480.0 177.067215 15193.0 179.070618 20988.0 185.071716 46294.0 185.135529 9783.0 187.050858 86730.0 188.059006 53376.0 189.066895 4406657.0 190.05101 52093.0 191.05899 50407.0 194.009613 22475.0 199.051437 52341.0 200.059174 370651.0 201.066742 995964.0 202.037079 648773.0 202.074097 28390.0 203.046127 465709.0 203.080078 13198.0 204.030167 408144.0 206.03273 67386.0 213.066559 113876.0 214.07518 12749.0 215.046539 14829.0 215.082413 265569.0 216.051483 20107.0 216.089386 16718.0 217.061707 10578710.0 218.068146 81969.0 219.054688 80422.0 224.055374 114186.0 225.066803 105439.0 227.046478 55912.0 228.05394 863046.0 229.06163 47308.0 230.070572 13009.0 231.07663 120197.0 233.093307 56005.0 241.06189 66637.0 243.077057 376049.0 245.056625 7966793.0 248.093246 45768.0 259.072083 153704.0 260.015533 39477.0 260.027679 18145.0 260.080048 5857374.0 275.103699 17021100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115213 PEPMASS=551.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-acetyl-2-(3,4-dimethoxyphenyl)-1-hydroxy-4-methylimidazole CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC INCHI=InChI=1S/C14H16N2O4/c1-8-13(9(2)17)16(18)14(15-8)10-5-6-11(19-3)12(7-10)20-4/h5-7,18H,1-4H3 INCHIAUX=XXLAUKXTMHHSHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115213 SCANS=12779 67.137383 2352.0 90.068718 2569.0 104.312767 2740.0 142.858444 3236.0 147.056396 3425.0 174.956818 4044.0 175.051498 11162.0 176.035751 3892.0 189.067413 10102.0 206.619034 2732.0 217.061768 36745.0 245.055862 37528.0 260.080444 20431.0 275.103638 101833.0 278.915009 2729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115214 PEPMASS=299.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-acetyl-2-(3,4-dimethoxyphenyl)-1-hydroxy-4-methylimidazole CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC INCHI=InChI=1S/C14H16N2O4/c1-8-13(9(2)17)16(18)14(15-8)10-5-6-11(19-3)12(7-10)20-4/h5-7,18H,1-4H3 INCHIAUX=XXLAUKXTMHHSHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115214 SCANS=12780 54.567249 2070.0 61.44619 2400.0 69.033928 3040.0 80.692207 2278.0 81.196571 2168.0 84.959572 4203.0 102.138641 2169.0 104.291443 2381.0 136.036499 9089.0 164.070282 2166.0 185.401093 2973.0 259.107971 3299.0 271.103455 4073.0 275.10968 2420.0 284.076172 2624.0 299.09967 831193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115215 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetramethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-10H,1-4H3 INCHIAUX=SYVMZLPEIIHXFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115215 SCANS=12781 57.070549 3689.0 72.066101 4059.0 77.137993 3780.0 82.384537 4023.0 95.049133 5087.0 108.020607 3775.0 132.056717 14696.0 135.044037 68495.0 151.038864 184448.0 161.023102 7407.0 165.070175 4039.0 169.050018 14184.0 176.046844 32241.0 177.055328 5570.0 183.080109 16041.0 189.018417 8909.0 193.085724 4607.0 198.933472 3870.0 201.054642 7424.0 209.059662 13163.0 210.067093 20319.0 211.075592 19393.0 214.06192 32504.0 215.233429 3797.0 219.065521 5688.0 221.060043 5204.0 224.083557 8232.0 225.052551 6396.0 226.061279 4624.0 227.069946 91807.0 228.077759 76544.0 229.084671 4072.0 235.075546 7182.0 236.044785 3593.0 237.054489 4570.0 238.062286 38994.0 239.070267 35629.0 240.077759 122702.0 240.231979 21993.0 241.086014 27499.0 242.056717 35558.0 243.065063 4449.0 251.069916 260190.0 252.076477 24789.0 253.085602 2722476.0 254.093323 877309.0 255.065353 31065.0 256.072571 188482.0 257.079773 35791.0 265.0867 5370.0 266.058136 7800.0 267.06488 115176.0 268.072723 17040.0 269.08075 95578.0 270.051788 116088.0 281.052582 5305.0 281.080322 392282.0 282.088074 702478.0 283.05954 68889.0 284.067108 157782.0 285.075165 490840.0 287.055328 18217.0 295.060822 21499.0 297.075226 1286756.0 298.046234 41159.0 299.054321 265274.0 299.091278 361784.0 300.063538 7008.0 300.098999 21109.0 309.075104 716711.0 310.084259 28450.0 311.054382 244989.0 311.090271 23716.0 312.062592 37288.0 313.069946 1922657.0 314.077423 66908.0 325.069733 21677.0 327.085602 1040211.0 328.092987 42311.0 329.063965 7035.0 343.116943 5870536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115216 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetramethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-10H,1-4H3 INCHIAUX=SYVMZLPEIIHXFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115216 SCANS=12782 55.069462 2315.0 57.698872 2158.0 93.125092 2286.0 104.529022 2393.0 132.988861 2302.0 136.203232 2451.0 224.937943 3239.0 228.935318 2497.0 272.402893 2763.0 365.098999 454774.0 383.110199 30352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115217 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetramethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-10H,1-4H3 INCHIAUX=SYVMZLPEIIHXFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115217 SCANS=12783 64.674881 3003.0 68.986549 3584.0 94.975121 3018.0 99.86895 3328.0 108.020439 3360.0 135.043869 33802.0 151.038986 118993.0 159.011383 3248.0 161.023544 15763.0 169.049774 3988.0 176.046783 19747.0 177.054337 5830.0 181.085144 3207.0 183.079697 7599.0 186.932114 3016.0 189.018829 12133.0 193.850616 3295.0 200.487686 3153.0 209.059814 6685.0 210.067398 6650.0 214.06282 14077.0 221.059143 4453.0 227.070129 53104.0 228.078629 55184.0 235.076874 4051.0 236.047104 4057.0 237.054855 4450.0 238.062546 21178.0 239.070465 21968.0 240.078217 75162.0 240.233582 12415.0 241.08609 18171.0 242.057098 21136.0 243.06636 3895.0 251.069855 151049.0 252.077667 19035.0 253.0858 1575738.0 254.093597 525772.0 255.065094 25972.0 256.072845 116334.0 257.081451 23993.0 266.056519 7451.0 267.065002 68244.0 268.072998 5038.0 269.048065 6668.0 269.080048 64695.0 270.052277 58588.0 281.080475 219243.0 282.088409 410460.0 283.060516 37291.0 284.067719 88569.0 285.075592 282089.0 295.061249 7229.0 297.075562 800363.0 298.047668 28476.0 299.054443 157045.0 299.091522 246869.0 300.100098 7104.0 309.075348 414401.0 310.084137 17569.0 311.054962 146377.0 311.090179 12880.0 312.064178 24655.0 313.070282 1143297.0 314.078003 46795.0 325.070557 15633.0 327.085999 646645.0 328.093201 28019.0 343.117401 3744427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115218 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetramethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-5-6-13-14(20)10-15(25-16(13)9-12)11-7-17(22-2)19(24-4)18(8-11)23-3/h5-10H,1-4H3 INCHIAUX=SYVMZLPEIIHXFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115218 SCANS=12784 55.849178 2292.0 57.04681 2497.0 59.326801 2085.0 68.067993 2204.0 82.392487 2230.0 104.273193 2744.0 113.169167 2648.0 118.644798 3416.0 160.923569 2356.0 173.637924 2558.0 177.608047 2394.0 208.619415 9651.0 311.45343 2417.0 365.099487 277118.0 383.107574 10971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115219 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(F)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20FNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=WYCZUUHKVLVXMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115219 SCANS=12785 50.01585 4274.0 51.013821 2704.0 51.023449 11775.0 53.039021 12318.0 67.250328 2848.0 71.029457 17257.0 75.023232 5943.0 81.070137 2990.0 81.846077 3064.0 82.413048 3604.0 92.395027 3385.0 95.029091 5346.0 95.048607 10772.0 96.03701 117205.0 97.044823 204825.0 104.049294 29405.0 109.064636 12092.0 113.039726 7235.0 122.039749 4777.0 123.035408 3098.0 124.055641 6436882.0 137.059677 6746.0 138.069183 3410.0 139.038483 24600.0 146.127121 3117.0 154.062286 702405.0 169.085724 383382.0 193.086487 13871.0 196.493484 3830.0 211.096237 1006218.0 213.874313 3938.0 220.692825 3400.0 234.618195 3108.0 334.143158 4594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115220 PEPMASS=368.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(F)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20FNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=WYCZUUHKVLVXMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115220 SCANS=12786 73.976303 3221.0 77.71727 2267.0 92.408203 2571.0 104.321854 2923.0 119.989143 2088.0 163.967941 2039.0 170.957718 2434.0 178.547653 2474.0 180.858185 2094.0 208.392197 4870.0 208.413528 4452.0 367.982819 10883.0 500.513458 2523.0 751.999573 2747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115221 PEPMASS=378.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(F)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20FNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=WYCZUUHKVLVXMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115221 SCANS=12787 53.305828 2326.0 61.168251 2096.0 62.897079 2171.0 73.971283 2496.0 95.434769 2550.0 119.547256 2185.0 267.030762 2927.0 743.502258 2462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115222 PEPMASS=399.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-(4-chloro-3,5-dimethylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan- 1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2cc(C)c(Cl)c(C)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C21H19ClN2O2S/c1-13-9-17(10-14(2)20(13)22)26-19-11-15(3)23-21(24-19)27-12-18(25)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3 INCHIAUX=PYWJNOVYXGTYGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115222 SCANS=12788 50.01561 16183.0 51.02343 38346.0 53.03907 246473.0 54.667488 2763.0 55.01825 14346.0 60.534111 3261.0 65.039124 22371.0 66.737419 3952.0 67.018097 29957.0 73.036079 2648.0 73.950562 3398.0 76.752502 2653.0 77.038757 28498.0 79.054153 5423.0 81.033699 36229.0 82.39389 4450.0 84.044571 75497.0 91.054337 600142.0 91.77195 2943.0 95.049217 141253.0 103.054176 51422.0 104.062241 6467.0 105.03347 2800101.0 105.069389 36844.0 109.03936 25427.0 118.065514 3145.0 119.048973 37966.0 121.06459 15444.0 123.026169 4195.0 124.062927 11533.0 125.016907 17244.0 127.032158 3878.0 128.309708 3547.0 133.07637 3345.0 135.026047 46732.0 136.200348 3570.0 139.030762 39977.0 141.046509 57460.0 144.080627 5436.0 147.026932 11620.0 151.021118 11674.0 153.046646 16181.0 154.019547 7050.0 155.026627 12676.0 156.033829 30270.0 157.041061 12937.0 160.021637 6322.0 162.036972 6473.0 166.041626 30375.0 167.037445 5223.0 169.041443 36978.0 174.037247 42946.0 175.021683 3553.0 180.057236 14320.0 185.390778 3481.0 186.0914 6400.0 188.051941 15171.0 197.005783 67097.0 198.013657 6514.0 200.680145 3028.0 201.04686 3604.0 206.036743 4510.0 207.031906 42225.0 210.014923 4601.0 211.021484 4695.0 211.086456 11511.0 213.101913 7335.0 216.048477 7129.0 225.046402 3610.0 225.102692 33549.0 226.110107 89518.0 233.048325 3880.0 237.023865 12084.0 242.072815 4520.0 243.05925 15802.0 247.062988 71430.0 249.078461 6663.0 251.039734 20143.0 252.047043 5752.0 259.090576 5551.0 260.07077 21130.0 261.079071 42498.0 265.072296 4364.0 279.034973 84195.0 279.091797 3816.0 279.786896 3814.0 281.05072 12773.0 289.072937 17648.0 293.050446 56256.0 294.057068 3666.0 298.045929 22062.0 301.126251 3547.0 315.07016 24369.0 337.111267 6107.0 365.106659 3367.0 381.08197 36679.0 396.398651 3516.0 399.092224 2218611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115223 PEPMASS=421.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-(4-chloro-3,5-dimethylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan- 1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2cc(C)c(Cl)c(C)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C21H19ClN2O2S/c1-13-9-17(10-14(2)20(13)22)26-19-11-15(3)23-21(24-19)27-12-18(25)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3 INCHIAUX=PYWJNOVYXGTYGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115223 SCANS=12789 50.46162 2371.0 79.792633 2617.0 82.388008 2852.0 91.053978 2988.0 92.36412 3810.0 107.268967 2618.0 146.646774 2368.0 157.946457 3287.0 180.167328 2747.0 220.498077 2535.0 421.073883 1090160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115224 PEPMASS=397.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-(4-chloro-3,5-dimethylphenoxy)-4-methylpyrimidin-2-ylthio]-1-phenylethan- 1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2cc(C)c(Cl)c(C)c2)nc(SCC(=O)c2ccccc2)n1 INCHI=InChI=1S/C21H19ClN2O2S/c1-13-9-17(10-14(2)20(13)22)26-19-11-15(3)23-21(24-19)27-12-18(25)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3 INCHIAUX=PYWJNOVYXGTYGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115224 SCANS=12790 53.06543 2203.0 68.995216 4590.0 82.396988 2691.0 83.595619 2448.0 89.925743 5096.0 90.933311 56346.0 92.375954 3504.0 96.188583 2606.0 99.9254 4395.0 104.283287 2643.0 112.985443 4772.0 114.083763 2546.0 118.651756 2321.0 130.992905 3046.0 137.006409 9068.0 157.023911 12791.0 185.393051 3142.0 192.928802 34247.0 208.108505 5194.0 208.129913 7260.0 208.251892 2501.0 222.174438 2345.0 223.087448 9543.0 245.038864 4790.0 255.059097 12282.0 259.064667 4427.0 260.917114 8997.0 266.490509 3003.0 266.987854 2959.0 277.020599 4341.0 292.044312 43057.0 303.259827 2873.0 306.412842 2899.0 329.018585 3706.0 363.090546 11058.0 376.976105 2996.0 396.417969 2676.0 396.982941 25083.0 397.078156 175239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115225 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-amino-4-methoxyindole-2-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1[nH]c2cccc(OC)c2c1N INCHI=InChI=1S/C11H12N2O3/c1-15-7-5-3-4-6-8(7)9(12)10(13-6)11(14)16-2/h3-5,13H,12H2,1-2H3 INCHIAUX=CDXFCVVUIBFQQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115225 SCANS=12791 60.921391 3506.0 62.09726 3541.0 65.038857 3590.0 70.322098 3060.0 79.054451 115665.0 85.249969 3335.0 91.054359 3488.0 93.057327 23289.0 95.692047 3782.0 104.049316 48214.0 106.065033 3761316.0 107.060204 6645.0 116.049294 142941.0 117.057198 73217.0 118.052437 6282.0 118.0606 54584.0 119.048233 3099.0 131.060333 141219.0 132.068146 641527.0 133.075912 2492264.0 134.047989 3811.0 134.059845 114385.0 144.04422 78661.0 145.036102 4835.0 145.048508 85248.0 146.047256 184643.0 147.055069 4470.0 149.046402 5298.0 150.050735 5121.0 159.055237 142743.0 160.059372 253371.0 161.07077 1958861.0 162.078003 5126.0 174.041092 3861.0 174.984665 6141.0 176.053345 6448.0 177.065582 16701.0 189.065567 5360087.0 193.068146 19329.0 206.067749 14868.0 207.071732 167503.0 211.725388 3635.0 221.088562 218521.0 237.889099 3274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115226 PEPMASS=220.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-amino-4-methoxyindole-2-carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1[nH]c2cccc(OC)c2c1N INCHI=InChI=1S/C11H12N2O3/c1-15-7-5-3-4-6-8(7)9(12)10(13-6)11(14)16-2/h3-5,13H,12H2,1-2H3 INCHIAUX=CDXFCVVUIBFQQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115226 SCANS=12792 52.143791 2789.0 66.046761 17083.0 66.750977 2892.0 68.025757 3098.0 78.046257 3882.0 79.041832 4409.0 80.049812 3484.0 81.033813 3810.0 83.12001 2926.0 87.830742 2857.0 89.038712 4224.0 90.046387 23859.0 91.041901 22741.0 92.025726 5000.0 93.057083 6213.0 94.041008 4347.0 103.041527 3597.0 104.049393 29071.0 104.288948 3659.0 105.032806 14912.0 106.065086 3457.0 107.049461 2799.0 115.041519 5856.0 116.049339 24807.0 117.05719 747009.0 118.041191 14571.0 118.052254 25349.0 119.036537 13241.0 119.049004 11454.0 119.059891 11374.0 120.044006 6163.0 130.052048 6416.0 131.060257 206960.0 132.044388 86089.0 132.068085 143284.0 132.946213 2998.0 133.052414 32207.0 134.047165 22601.0 134.05896 5220.0 135.044083 10650.0 135.055099 58582.0 135.067032 5517.0 136.075745 7273.0 136.212585 3706.0 137.046799 16874.0 142.052261 20335.0 143.036469 233337.0 144.04425 1183697.0 145.039581 26231.0 146.023865 4203.0 146.04715 4710.0 147.031799 25130.0 147.054565 38084.0 148.039108 18157.0 149.034546 8403.0 149.046921 84576.0 159.055145 2991077.0 160.039291 137362.0 160.062225 64427.0 162.054474 25730.0 163.049942 64658.0 163.063599 5780.0 164.057571 103848.0 164.069992 6864.0 165.042786 3804.0 167.057358 5982.0 173.034302 6969.0 175.050064 237390.0 176.034027 3758.0 177.042419 6593.0 188.033783 6539.0 188.056946 15552.0 191.044708 3848.0 192.065277 215158.0 205.061127 12400.0 206.068344 2521921.0 215.426254 3516.0 220.083847 1747937.0 350.31012 3729.0 363.315674 3191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115227 PEPMASS=384.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-ethyl-4-oxo(3-hydroquinazolin-7-yl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cnc2cc(N=C(O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O INCHI=InChI=1S/C20H21N3O5/c1-5-23-11-21-15-10-13(6-7-14(15)20(23)25)22-19(24)12-8-16(26-2)18(28-4)17(9-12)27-3/h6-11H,5H2,1-4H3,(H,22,24) INCHIAUX=IGROTETVFPRVPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115227 SCANS=12793 53.039131 340681.0 55.018391 71954.0 57.543831 56444.0 57.992081 66798.0 65.039001 886633.0 66.548668 58687.0 67.01825 125189.0 67.054527 264878.0 69.033829 357524.0 71.013123 159778.0 73.334663 58698.0 73.429749 59414.0 75.044403 279207.0 77.039078 112737.0 78.046638 263683.0 79.054497 3463585.0 81.033691 1402462.0 81.070183 1725822.0 82.00515 114571.0 82.041443 391850.0 82.416481 74676.0 83.01329 98843.0 83.049522 131982.0 85.028648 347769.0 91.054367 336938.0 92.026482 254722.0 92.398888 83812.0 93.033684 763493.0 94.041458 269083.0 95.049377 550520.0 97.028488 110723.0 97.064713 127106.0 101.059608 84255.0 105.033417 789739.0 106.041153 160441.0 107.049118 554918.0 108.020576 72043.0 108.056648 502857.0 109.028267 614754.0 109.064697 2341553.0 110.036392 145678.0 111.043854 129200.0 111.080406 717487.0 113.023247 624746.0 113.059647 397136.0 120.044319 566414.0 121.028381 637890.0 121.064751 79157.0 122.036133 1442511.0 123.044296 139488.0 123.887482 66271.0 124.05191 2728703.0 124.061752 139837.0 125.023552 115319.0 125.059341 572298.0 127.039238 139143.0 128.046768 1197908.0 133.028259 422855.0 134.036209 359778.0 134.047455 352515.0 135.043991 18695868.0 136.039825 136296.0 137.023163 1293403.0 138.031586 274577.0 138.067352 80957.0 139.03952 134532.0 139.075348 5610600.0 141.018188 1366919.0 141.054749 103561.0 142.026001 280509.0 143.070343 300844.0 145.03978 410727.0 146.023117 496089.0 149.023285 273275.0 151.038757 2176298.0 151.052567 81969.0 152.046677 7092656.0 153.054916 128242.0 154.062424 864797.0 155.033905 303606.0 156.041489 2032485.0 161.058243 8784158.0 162.032333 81312.0 162.06604 2608610.0 163.038177 8540714.0 163.050369 27223674.0 165.018173 1212735.0 166.025955 146097.0 167.034164 158787.0 167.070526 299552.0 169.086243 148299.0 170.019653 71085.0 171.020279 85944.0 171.065155 992286.0 176.081345 105956.0 179.033997 987611.0 180.041565 469971.0 181.049393 27564694.0 184.036621 1659599.0 185.081131 682435.0 185.464767 64731.0 188.045181 4122660.0 189.089462 5349338.0 190.09726 674142.0 191.081329 2105392.0 194.081223 484381.0 194.359894 67638.0 195.065109 67496848.0 216.076401 830061.0 238.061523 76223.0 252.076645 1375241.0 255.100433 132668.0 264.076355 409386.0 266.056427 81751.0 266.091339 121541.0 276.077148 333533.0 280.071472 485529.0 280.107941 1387071.0 282.086945 150473.0 292.07196 272359.0 292.108246 442813.0 293.079193 90801.0 294.087189 1562800.0 294.121582 156168.0 298.081757 403494.0 298.117096 117103.0 304.071442 566466.0 304.107941 361190.0 305.077454 101937.0 306.088318 100840.0 308.067627 141115.0 308.100281 593835.0 310.081635 2074230.0 312.062073 192598.0 312.097229 1079965.0 320.103485 320144.0 322.081238 1114754.0 322.119232 956653.0 324.060974 246164.0 326.076324 7835491.0 326.114166 872300.0 332.101685 781060.0 334.119629 74736.0 336.101318 94721.0 338.113068 2001903.0 340.091034 3740846.0 340.129242 495377.0 350.113312 1938463.0 354.107941 3407900.0 356.123444 5662001.0 368.122955 3068554.0 369.131439 343182.0 382.213837 93524.0 384.154816 134891248.0 386.114746 114817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115228 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-ethyl-4-oxo(3-hydroquinazolin-7-yl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cnc2cc(N=C(O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O INCHI=InChI=1S/C20H21N3O5/c1-5-23-11-21-15-10-13(6-7-14(15)20(23)25)22-19(24)12-8-16(26-2)18(28-4)17(9-12)27-3/h6-11H,5H2,1-4H3,(H,22,24) INCHIAUX=IGROTETVFPRVPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115228 SCANS=12794 52.423561 2261.0 55.832211 2891.0 65.002678 2298.0 66.77684 2699.0 81.034286 5722.0 82.439911 2687.0 92.426033 2663.0 96.273903 2393.0 109.029556 3722.0 118.198097 2450.0 120.009041 19745.0 135.032822 18542.0 137.024521 14611.0 155.034317 2433.0 163.99855 2684.0 188.083099 5697.0 236.086212 2855.0 280.072662 17987.0 297.074738 3816.0 304.055206 2440.0 308.067719 28726.0 334.084717 5348.0 336.06485 3109.0 337.071075 13396.0 352.094269 45003.0 367.117554 10324.0 382.141693 115407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115229 PEPMASS=767.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-ethyl-4-oxo(3-hydroquinazolin-7-yl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cnc2cc(N=C(O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O INCHI=InChI=1S/C20H21N3O5/c1-5-23-11-21-15-10-13(6-7-14(15)20(23)25)22-19(24)12-8-16(26-2)18(28-4)17(9-12)27-3/h6-11H,5H2,1-4H3,(H,22,24) INCHIAUX=IGROTETVFPRVPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115229 SCANS=12795 64.381203 3559.0 65.039017 7988.0 66.231483 4287.0 66.760193 5077.0 69.040176 4089.0 78.046738 3760.0 79.054482 45915.0 81.033813 9512.0 81.070213 14361.0 82.04129 4501.0 87.066856 4112.0 93.033813 7488.0 94.041069 5125.0 95.049469 5266.0 105.033333 8402.0 108.056503 4229.0 109.028252 5616.0 109.064888 31462.0 111.043777 5753.0 111.080437 5825.0 113.023453 4523.0 121.02874 6774.0 122.036133 20912.0 124.052147 35545.0 125.059669 7887.0 128.046722 16741.0 133.027817 5494.0 135.044052 318410.0 135.054306 13317.0 137.023361 16477.0 139.075409 62318.0 141.017685 18298.0 145.039948 5308.0 146.023651 4047.0 151.038803 44390.0 152.046753 87884.0 154.062408 27655.0 155.033478 4922.0 156.041794 32930.0 161.058182 137602.0 162.065979 32247.0 163.038025 165863.0 163.050262 518343.0 165.018066 9470.0 166.025864 4353.0 169.086334 7046.0 171.064667 9146.0 179.03392 15900.0 180.04071 15420.0 181.049423 659622.0 184.037369 30603.0 188.044922 77712.0 189.089584 112204.0 190.098145 9659.0 191.081314 61245.0 195.06514 1410675.0 209.2612 6486.0 216.076645 24353.0 252.078125 17646.0 280.070892 8868.0 280.108063 25766.0 294.086517 26184.0 304.07132 5341.0 308.101624 7526.0 310.083191 42801.0 312.098175 24268.0 322.081177 22570.0 322.119385 21647.0 326.076355 144963.0 326.112061 12368.0 332.101044 9970.0 338.113403 79407.0 340.090118 73065.0 340.129059 12449.0 350.112579 72878.0 354.10733 124369.0 356.123383 291294.0 356.173065 10163.0 368.123383 86214.0 369.134644 5719.0 384.154938 2869504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115230 PEPMASS=418.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-ethyl-4-oxo(3-hydroquinazolin-7-yl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cnc2cc(N=C(O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O INCHI=InChI=1S/C20H21N3O5/c1-5-23-11-21-15-10-13(6-7-14(15)20(23)25)22-19(24)12-8-16(26-2)18(28-4)17(9-12)27-3/h6-11H,5H2,1-4H3,(H,22,24) INCHIAUX=IGROTETVFPRVPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115230 SCANS=12796 50.49754 2745.0 55.192669 2246.0 88.061539 2317.0 92.434914 2459.0 118.889343 2282.0 120.009247 2514.0 127.827843 2482.0 135.033051 2936.0 146.960983 3063.0 183.165756 2529.0 215.964539 3036.0 221.097366 2204.0 308.067566 4879.0 337.071136 9886.0 352.093536 32249.0 382.141113 78875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115231 PEPMASS=365.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-5-oxo-4-(3-pyridyl)-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1 INCHI=InChI=1S/C20H16N2O5/c1-2-25-19(23)16-14(11-6-5-9-22-10-11)15-17(27-18(16)21)12-7-3-4-8-13(12)26-20(15)24/h3-10,14H,2,21H2,1H3 INCHIAUX=DSRCZNGREFZFFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115231 SCANS=12797 50.691051 2337.0 50.896999 2784.0 53.595249 2750.0 53.81292 2738.0 56.836929 3168.0 58.827511 3336.0 66.741043 3867.0 69.539207 3331.0 80.049797 41010.0 84.959839 5056.0 94.669731 2717.0 101.775726 3134.0 104.049423 40987.0 104.278961 4155.0 105.056847 6034.0 108.043839 14438.0 111.031631 6030.0 120.885559 3258.0 121.028549 64320.0 132.044357 55212.0 133.051941 17492.0 143.060654 28531.0 145.039246 5627.0 171.055267 181266.0 180.081146 22429.0 195.068817 4120.0 196.075485 33080.0 197.034836 6325.0 199.049591 4767.0 208.074905 5525.0 223.062317 5973.0 224.070297 198588.0 225.052689 4444.0 234.054901 35110.0 235.086945 5208.0 240.029037 28676.0 247.086853 15142.0 251.056885 37817.0 252.065277 2864433.0 253.073593 35274.0 263.081329 19996.0 264.065247 20148.0 274.050903 4088.0 291.076141 514223.0 319.070953 950674.0 337.082794 7120.0 341.793854 3083.0 365.112823 1249818.0 381.650452 3711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115232 PEPMASS=363.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-5-oxo-4-(3-pyridyl)-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1 INCHI=InChI=1S/C20H16N2O5/c1-2-25-19(23)16-14(11-6-5-9-22-10-11)15-17(27-18(16)21)12-7-3-4-8-13(12)26-20(15)24/h3-10,14H,2,21H2,1H3 INCHIAUX=DSRCZNGREFZFFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115232 SCANS=12798 53.16687 2753.0 65.960052 5487.0 65.998199 4106738.0 66.03492 3897.0 66.139664 3558.0 71.322563 2787.0 84.008942 34645.0 112.040443 3470317.0 112.121208 4271.0 113.242844 3328.0 117.034561 317200.0 145.89743 3195.0 161.024429 1675860.0 194.75058 3573.0 212.54425 3546.0 287.561676 3465.0 294.882263 3090.0 312.030579 3163.0 317.057037 69376.0 363.098053 24935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115233 PEPMASS=387.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-5-oxo-4-(3-pyridyl)-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1 INCHI=InChI=1S/C20H16N2O5/c1-2-25-19(23)16-14(11-6-5-9-22-10-11)15-17(27-18(16)21)12-7-3-4-8-13(12)26-20(15)24/h3-10,14H,2,21H2,1H3 INCHIAUX=DSRCZNGREFZFFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115233 SCANS=12799 71.597427 2148.0 73.949371 3180.0 92.368591 2865.0 92.374298 2411.0 95.115356 2169.0 157.96347 2513.0 200.146332 2422.0 341.052826 127869.0 359.063843 3547.0 382.077148 2984.0 387.094818 259401.0 405.108826 5594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115234 PEPMASS=399.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-5-oxo-4-(3-pyridyl)-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1 INCHI=InChI=1S/C20H16N2O5/c1-2-25-19(23)16-14(11-6-5-9-22-10-11)15-17(27-18(16)21)12-7-3-4-8-13(12)26-20(15)24/h3-10,14H,2,21H2,1H3 INCHIAUX=DSRCZNGREFZFFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115234 SCANS=12800 54.636799 2153.0 55.409901 2049.0 56.283241 2402.0 58.140579 2194.0 59.605068 2139.0 65.998123 38144.0 78.147453 2561.0 112.040489 31527.0 118.667549 3266.0 119.609329 2508.0 130.700256 2422.0 161.024811 22273.0 165.887573 2359.0 185.412628 2610.0 310.95694 2459.0 376.253052 2541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115235 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-3'-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)16-9-14(18)13-8-11(17)5-6-15(13)20-16/h2-9,17H,1H3 INCHIAUX=JTOPPXPJVKFGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115235 SCANS=12801 50.260101 2192.0 52.579071 2045.0 59.709808 2204.0 60.008881 1866.0 60.160358 2052.0 62.068439 2276.0 71.387108 2136.0 73.945229 2569.0 121.028214 11224.0 121.064613 5240.0 126.277489 2392.0 133.064941 13134.0 137.023621 9090.0 149.060516 9596.0 159.044662 3633.0 220.583542 2495.0 226.062592 195420.0 235.951187 2455.0 254.057388 111754.0 269.08078 477012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115236 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-3'-methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)16-9-14(18)13-8-11(17)5-6-15(13)20-16/h2-9,17H,1H3 INCHIAUX=JTOPPXPJVKFGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115236 SCANS=12802 51.571362 3565.0 52.99353 3350.0 55.797218 3308.0 56.18549 3331.0 69.034172 71353.0 69.243057 3333.0 70.834183 3638.0 79.018639 14494.0 80.919456 3421.0 92.385941 4035.0 95.013634 29704.0 97.029312 39195.0 107.013634 24007.0 108.021347 26531.0 116.02636 57718.0 117.034279 658727.0 123.008453 24897.0 125.02401 54358.0 130.042664 4481.0 131.04985 100070.0 132.021362 40150.0 135.00798 40969.0 145.029037 6463.0 151.003708 6121.0 152.06221 4660.0 152.690796 3176.0 157.065399 23374.0 157.987976 3211.0 158.036865 13014.0 160.015884 20440.0 167.049408 50709.0 168.057526 22929.0 170.036469 6502.0 171.044601 21678.0 173.059998 4283.0 180.057724 614853.0 182.036728 35189.0 183.044174 33254.0 195.044739 636703.0 196.052567 448158.0 197.060822 7493.0 198.031723 15081.0 199.040436 8035.0 199.07634 7065.0 203.670074 4294.0 206.038437 4294.0 207.044754 106659.0 208.052658 1666080.0 210.031998 71671.0 211.039734 170495.0 211.074738 6718.0 211.381149 4999.0 213.055542 22082.0 223.03981 949111.0 223.076492 264213.0 224.047592 1266343.0 227.034912 20466.0 228.042938 6825.0 229.086578 79282.0 235.039642 101533.0 238.063477 22211.0 239.035339 20970.0 239.07135 62735.0 241.049576 4338.0 246.42807 3864.0 250.026382 61240.0 251.034821 2316709.0 252.042618 2962657.0 255.027344 4957.0 256.037354 8051.0 265.051941 6606.0 266.057648 27836.0 267.066101 6618137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115237 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-3'-methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)16-9-14(18)13-8-11(17)5-6-15(13)20-16/h2-9,17H,1H3 INCHIAUX=JTOPPXPJVKFGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115237 SCANS=12803 55.72348 2522.0 70.023537 2444.0 73.95343 2330.0 81.72625 2443.0 82.396942 3201.0 83.47863 2486.0 104.286377 2323.0 117.256523 2505.0 138.20668 2601.0 171.213821 2270.0 190.546371 2183.0 209.52832 3084.0 291.0625 545176.0 291.158539 11001.0 303.418304 2729.0 309.073456 28553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115238 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-3'-methoxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)16-9-14(18)13-8-11(17)5-6-15(13)20-16/h2-9,17H,1H3 INCHIAUX=JTOPPXPJVKFGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115238 SCANS=12804 54.00668 2682.0 99.980553 2575.0 102.204948 2697.0 134.591431 2712.0 157.978348 2813.0 168.003342 2620.0 252.040924 3917.0 267.065796 30385.0 467.297729 2864.0 522.708191 3040.0 535.13739 5993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115239 PEPMASS=352.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Methoxy-4-{(4E)-4-[(tetrahydro-2-furanylmethyl)imino]-4H-chromen-2-yl}phenol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=NCC3CCCO3)c3ccccc3o2)ccc1O INCHI=InChI=1S/C21H21NO4/c1-24-21-11-14(8-9-18(21)23)20-12-17(22-13-15-5-4-10-25-15)16-6-2-3-7-19(16)26-20/h2-3,6-9,11-12,15,23H,4-5,10,13H2,1H3/b22-17+ INCHIAUX=HGPDZYFENFMJGK-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115239 SCANS=12805 51.86974 5865.0 53.002682 25324.0 55.05463 142043.0 57.033871 84150.0 57.070271 641490.0 65.038872 83856.0 67.054527 1917746.0 71.049393 35214.0 84.056953 8571.0 85.06488 2096140.0 86.126823 6137.0 107.048729 11420.0 109.028053 22130.0 120.044243 6766.0 131.049698 5469.0 135.043716 159490.0 135.054382 9901.0 137.023178 156586.0 137.059082 6488.0 149.059036 27148.0 156.044571 8427.0 157.957611 5097.0 168.079483 5755.0 170.059952 8240.0 171.065445 5782.0 171.611359 6003.0 172.075851 6442.0 181.064728 25764.0 182.059967 19951.0 183.067276 8954.0 192.057922 11534.0 196.075714 68816.0 197.083572 9634.0 207.080048 7207.0 209.059769 20753.0 210.067261 106857.0 210.09137 32660.0 220.051376 7267.0 221.059692 10439.0 222.089737 7186.0 223.073212 6724.0 224.070465 32621.0 225.077805 1967988.0 226.061951 25306.0 226.087891 5745.0 235.075195 5640.0 236.071411 21779.0 236.106888 11702.0 237.053238 46519.0 237.078308 91703.0 238.061783 547899.0 238.086273 123585.0 239.068542 19128.0 239.094543 18313.0 240.101379 22422.0 247.075851 7419.0 249.089813 6392.0 250.08699 38412.0 251.066956 6809.0 251.094467 12352.0 252.071915 78768.0 252.1017 186021.0 253.072205 7629926.0 254.079971 6146.0 262.08728 7861.0 263.095276 33225.0 264.075104 32091.0 264.101227 37371.0 265.072388 750899.0 265.106537 33150.0 266.080872 410355.0 266.116669 194475.0 267.087067 126569.0 268.096008 4570103.0 270.053131 45032.0 275.067993 8738.0 276.076691 7329.0 277.076447 25661.0 278.081299 31546.0 278.115448 8457.0 279.092773 92417.0 280.095856 2018526.0 281.104187 36952.0 281.136658 7514.0 282.113037 39606.0 284.06778 53409.0 285.063721 9276.0 290.09137 26759.0 291.088684 223147.0 291.124634 29717.0 292.095947 239252.0 293.104584 63051.0 294.111206 226933.0 299.078522 19847.0 304.095459 82195.0 306.111389 209116.0 307.118927 93279.0 308.128998 46862.0 309.134796 913636.0 310.117065 83929.0 318.109375 18004.0 319.119446 119333.0 320.129822 6961.0 322.1409 38574.0 324.158997 17496.0 325.140686 37043.0 334.139465 39171.0 335.530243 7970.0 336.121429 33299.0 337.129761 8673456.0 350.139404 22599.0 350.450378 22227.0 351.144012 21933.0 352.153229 23055276.0 353.869568 18623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115240 PEPMASS=350.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Methoxy-4-{(4E)-4-[(tetrahydro-2-furanylmethyl)imino]-4H-chromen-2-yl}phenol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=NCC3CCCO3)c3ccccc3o2)ccc1O INCHI=InChI=1S/C21H21NO4/c1-24-21-11-14(8-9-18(21)23)20-12-17(22-13-15-5-4-10-25-15)16-6-2-3-7-19(16)26-20/h2-3,6-9,11-12,15,23H,4-5,10,13H2,1H3/b22-17+ INCHIAUX=HGPDZYFENFMJGK-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115240 SCANS=12806 51.00544 2574.0 56.776901 2176.0 64.338173 2249.0 66.555313 2372.0 70.127197 2289.0 73.952843 3382.0 74.431152 2340.0 76.327606 2285.0 92.376587 3026.0 104.285057 3123.0 118.030083 5157.0 122.23735 2379.0 132.02179 5364.0 157.469757 2660.0 175.139801 2207.0 192.082245 17822.0 204.235977 2417.0 208.053894 3536.0 208.076202 4271.0 222.055618 3539.0 234.05513 4346.0 236.047668 8415.0 236.071518 90306.0 237.055603 5369.0 250.051743 2359.0 252.065903 4895.0 263.060242 3676.0 264.066437 336196.0 265.075012 3442.0 278.083527 2903.0 279.08786 3615.0 307.121613 46342.0 335.116241 318040.0 350.139587 374115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115241 PEPMASS=351.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Methoxy-4-{(4E)-4-[(tetrahydro-2-furanylmethyl)imino]-4H-chromen-2-yl}phenol CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=NCC3CCCO3)c3ccccc3o2)ccc1O INCHI=InChI=1S/C21H21NO4/c1-24-21-11-14(8-9-18(21)23)20-12-17(22-13-15-5-4-10-25-15)16-6-2-3-7-19(16)26-20/h2-3,6-9,11-12,15,23H,4-5,10,13H2,1H3/b22-17+ INCHIAUX=HGPDZYFENFMJGK-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115241 SCANS=12807 57.070049 4007.0 59.647369 2323.0 67.054443 23406.0 73.336891 2426.0 73.947311 2867.0 74.697983 2132.0 84.960213 3360.0 85.064987 27324.0 238.085556 12103.0 250.121094 2687.0 251.069565 12148.0 253.072357 19844.0 264.064423 3129.0 266.080597 119063.0 267.084961 9749.0 268.095978 15297.0 278.080902 12165.0 280.095856 3318.0 288.384918 2873.0 315.697662 2686.0 322.142151 24372.0 336.121765 3656.0 337.129395 40352.0 350.137695 584251.0 351.142181 33368.0 352.153442 89066.0 427.178223 2775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115242 PEPMASS=305.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-trimethoxyphenyl 3,4,5-trimethylpyrazolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)n2nc(C)c(C)c2C)cc(OC)c1OC INCHI=InChI=1S/C16H20N2O4/c1-9-10(2)17-18(11(9)3)16(19)12-7-13(20-4)15(22-6)14(8-12)21-5/h7-8H,1-6H3 INCHIAUX=ZQCWCMVYVBHUNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115242 SCANS=12808 50.01569 4758.0 51.023548 6685.0 53.002541 3570.0 53.039169 81226.0 55.018509 4993.0 55.054649 5642.0 55.611641 3128.0 63.04694 2895.0 63.905041 3017.0 65.039093 75948.0 66.046921 27976.0 67.018387 6205.0 67.054764 32990.0 68.026161 6789.0 68.997437 14511.0 69.034019 28877.0 71.049553 18559.0 75.044456 32934.0 77.038887 6706.0 78.046677 19811.0 79.054649 437821.0 80.062187 3804.0 81.033882 340711.0 81.07029 215665.0 82.041733 7959.0 82.402237 3723.0 83.013077 3709.0 83.049507 22110.0 84.960037 11756.0 85.028748 22619.0 90.376541 3182.0 91.054626 28166.0 92.026039 23691.0 93.033638 33739.0 93.955544 3182.0 94.04155 69564.0 95.049431 97099.0 95.056152 4950.0 96.057182 223195.0 97.028282 5971.0 97.064751 7801.0 98.036308 3615.0 99.043953 14692.0 105.033386 6789.0 105.044769 16271.0 106.041161 12550.0 107.012894 12914.0 107.049393 35934.0 108.057137 82979.0 109.028473 68114.0 109.064957 308571.0 110.072548 4214.0 111.044167 6570.0 111.080673 76821.0 113.02343 52366.0 113.059776 73418.0 118.661568 3515.0 121.02861 53063.0 121.065422 5047.0 122.0364 266572.0 123.044144 23169.0 124.052032 489861.0 125.02327 4314.0 125.059532 16580.0 127.038513 7094.0 128.04689 83803.0 128.056702 5731.0 135.043991 7701.0 137.023422 128700.0 139.0755 686890.0 141.018433 99464.0 141.054703 3919.0 143.070801 27134.0 151.039047 131518.0 152.046936 980258.0 155.034515 5833.0 156.041855 163211.0 165.054764 4440.0 166.025406 3860.0 167.034531 4337.0 167.070099 13068.0 170.057388 15502.0 171.066315 4834.0 180.040543 4956.0 184.036728 70112.0 185.081009 61130.0 188.450256 3406.0 194.360992 5424.0 195.065384 6346423.0 195.771637 5787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115243 PEPMASS=327.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-trimethoxyphenyl 3,4,5-trimethylpyrazolyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)n2nc(C)c(C)c2C)cc(OC)c1OC INCHI=InChI=1S/C16H20N2O4/c1-9-10(2)17-18(11(9)3)16(19)12-7-13(20-4)15(22-6)14(8-12)21-5/h7-8H,1-6H3 INCHIAUX=ZQCWCMVYVBHUNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115243 SCANS=12809 52.711781 2264.0 64.538551 2451.0 66.746696 2459.0 69.478104 2056.0 70.875526 2357.0 84.959732 3162.0 92.387123 2936.0 98.984322 60499.0 104.290619 2704.0 174.99234 13173.0 176.168381 2324.0 193.518539 2359.0 200.494904 2905.0 200.539444 2106.0 208.538269 2406.0 283.102081 9710.0 288.072144 2939.0 327.131134 473949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115244 PEPMASS=404.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=metergoline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(CN=C(O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)CC21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115244 SCANS=12810 51.023521 5816.0 56.049938 37440.0 58.065571 38455.0 62.0154 8067.0 63.023361 26267.0 65.038918 796379.0 66.745789 5553.0 68.049683 11576.0 70.065483 134162.0 71.36142 4919.0 72.081047 30888.0 82.065369 57779.0 84.08078 78775.0 89.038559 9307.0 91.05426 18588702.0 94.065033 92167.0 96.080673 29880.0 97.075851 232903.0 99.091408 47771.0 100.039139 7371.0 102.054298 11255.0 107.073021 6472.0 108.080093 9798.0 109.075859 9887.0 110.083771 37906.0 111.091003 8394.0 125.071739 34468.0 132.080185 11502.0 139.08667 10066.0 141.065933 35198.0 143.082138 6672.0 144.080521 80405.0 145.089218 17498.0 158.096222 527827.0 159.103516 8555.0 165.069687 20825.0 167.072189 20643.0 167.085495 20272.0 168.080444 538337.0 169.088333 136788.0 170.096405 131740.0 171.103546 65686.0 172.111816 24260.0 179.084686 48173.0 180.080215 10077.0 181.088058 629679.0 182.096146 391073.0 183.103928 211221.0 184.111847 159590.0 193.086487 61551.0 194.09613 173014.0 195.104309 106390.0 196.113129 251429.0 197.105621 59048.0 198.110977 9714.0 198.130203 37492.0 199.122574 28164.0 204.079697 7163.0 205.087433 52505.0 206.073471 9853.0 206.096085 439131.0 207.10434 149167.0 208.111755 689271.0 209.119736 278002.0 210.128448 156950.0 211.12146 197235.0 212.129013 8029.0 213.138809 34904.0 218.095627 8224.0 219.103119 9254.0 220.111557 560887.0 221.120193 371767.0 221.137344 6205.0 222.127472 457666.0 223.122528 60506.0 224.129349 42621.0 225.138275 38404.0 232.112701 8530.0 234.127289 167217.0 235.120926 40652.0 236.129044 57685.0 237.138062 179247.0 238.145538 19501.0 239.153397 217538.0 248.143219 24863.0 251.153519 470186.0 252.161682 95424.0 253.165253 21925.0 254.165619 9322.0 257.118896 7051.0 258.127106 146900.0 259.134674 31222.0 265.133118 30108.0 268.120667 11611.0 268.179871 111553.0 269.128174 6290.0 269.187408 78634.0 270.13028 20404.0 271.134369 39438.0 272.144623 38243.0 274.160736 7035.0 279.970398 5080.0 281.12616 48859.0 282.13501 45012.0 284.143463 23067.0 286.157532 21179.0 294.1586 5283.0 295.169434 6775.0 296.139648 16220.0 296.17511 133198.0 297.147034 53635.0 298.157776 25886.0 300.174591 69882.0 303.182739 6913.0 312.171021 463643.0 313.177521 394828.0 329.200531 22016.0 333.042053 6399.0 343.216095 61690.0 360.242279 217046.0 373.188416 10941.0 389.207886 7419.0 404.232178 10686071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115245 PEPMASS=426.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=metergoline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(CN=C(O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)CC21 INCHI=InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)/t18-,21+,23+/m0/s1 INCHIAUX=WZHJKEUHNJHDLS-QTGUNEKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115245 SCANS=12811 56.75082 2498.0 58.55986 2233.0 60.53569 2389.0 73.952003 3053.0 318.156982 5843.0 401.361542 2878.0 426.214203 1005350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115247 PEPMASS=415.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-Benzylquininium chloride, QUIBEC CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1C[N+]2(Cc3ccccc3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C27H31N2O2/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3/q+1/t20?,21?,26?,27-,29?/m1/s1 INCHIAUX=ZWXVYWVIUDLPJE-ALZIEQHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115247 SCANS=12813 50.015621 6074.0 51.02351 20949.0 54.722469 5413.0 55.054668 29301.0 56.050011 48785.0 58.065762 14668.0 63.020199 6163.0 63.023369 54388.0 65.039009 1357330.0 67.042061 24144.0 67.054657 143414.0 68.049843 77604.0 69.057716 65798.0 70.065514 73386.0 79.054497 291906.0 80.049789 285697.0 81.057732 26663.0 81.070137 402337.0 82.059883 14554.0 82.065392 446911.0 82.380753 7101.0 83.072983 10694.0 84.080933 8740.0 89.038879 14991.0 90.046806 12569.0 90.829933 34660.0 91.054382 35097052.0 91.279877 38125.0 92.062943 6872.0 93.057358 32906.0 93.069733 86084.0 94.065147 154443.0 95.072861 154353.0 95.084969 45433.0 96.080482 67488.0 104.263313 7830.0 105.069519 72119.0 106.065323 73060.0 107.073097 30821.0 107.085678 32016.0 108.080673 388252.0 109.088943 14771.0 109.100548 8952.0 110.096298 199031.0 115.054581 7330.0 117.057114 14676.0 117.070068 28004.0 119.084831 8814.0 120.081123 41522.0 121.088959 27210.0 122.096558 120106.0 123.10495 10225.0 124.112137 28760.0 129.070938 7431.0 131.085876 7153.0 132.081055 32992.0 134.096405 206877.0 135.10376 11133.0 136.112106 974183.0 137.120331 9036.0 138.127899 58032.0 142.065536 9774.0 145.05217 35784.0 146.095581 14666.0 148.075928 11120.0 154.066162 10824.0 155.072464 22311.0 157.93631 7586.0 158.060043 93957.0 159.067703 9599.0 160.075668 764900.0 162.090942 36774.0 166.064072 8236.0 166.12233 75136.0 167.073044 33754.0 168.081299 8823.0 169.052979 51612.0 170.05983 27207.0 170.096771 27901.0 171.066788 8532.0 172.075623 438812.0 172.110779 43057.0 173.083191 122204.0 174.054871 25412.0 174.091553 88757.0 179.072433 9059.0 180.080231 14554.0 181.088745 10083.0 182.060349 33835.0 183.068451 43881.0 184.075699 352864.0 185.047592 10093.0 185.083206 32251.0 186.054779 30855.0 186.090973 193122.0 187.062424 40634.0 187.098938 6578.0 188.070404 853764.0 189.078369 11923.0 195.0681 7516.0 196.075897 64790.0 197.085938 18601.0 198.091599 195001.0 198.127319 35036.0 199.086777 33336.0 200.07074 36483.0 200.106842 8494.0 200.143921 28597.0 201.078262 8285.0 202.086411 63825.0 203.093506 7738.0 207.104187 27492.0 208.073425 6917.0 209.084122 12906.0 210.091599 93248.0 211.085495 28597.0 212.10704 30160.0 212.14183 7923.0 213.102295 28869.0 214.086441 38290.0 217.088501 6625.0 218.097717 9868.0 219.104019 14193.0 220.07782 7164.0 221.083023 8415.0 222.091614 13552.0 223.09964 12111.0 224.107193 59559.0 225.10054 7625.0 226.122452 41959.0 227.117523 12316.0 231.105484 13252.0 234.091354 39405.0 235.099274 9563.0 236.106766 37102.0 237.101624 6569.0 238.122589 14796.0 239.115479 7697.0 242.117554 8764.0 244.112457 6772.0 245.085266 8784.0 246.092178 78609.0 247.097641 9508.0 248.107376 53824.0 249.114746 26338.0 250.122559 627561.0 251.116669 79862.0 252.127121 12643.0 253.133041 168568.0 259.097717 9067.0 260.105927 87315.0 261.113373 49179.0 262.122894 100301.0 263.132629 43868.0 264.104584 13087.0 264.137848 80533.0 265.132843 27626.0 266.153687 11818.0 272.10553 8858.0 273.114471 25631.0 274.122375 94312.0 275.124725 6202.0 276.137817 71711.0 277.132629 14405.0 278.11972 24842.0 278.150482 12535.0 279.122009 141986.0 279.150909 38610.0 280.291656 6757.0 286.122559 13848.0 287.125977 9823.0 288.137604 37564.0 290.117798 12098.0 290.153625 9208.0 291.149414 28119.0 292.13266 27403.0 295.181061 32179.0 305.164154 27238.0 307.180267 158724.0 314.156647 8425.0 322.038239 12358.0 322.082214 11439.0 323.175354 73470.0 341.167114 9306.0 343.080017 7616.0 343.181946 27872.0 354.182037 9538.0 372.196167 10958.0 385.230316 15164.0 387.247101 10938.0 397.227844 135211.0 413.055695 14313.0 413.220093 9287.0 415.237549 19254654.0 417.438629 12388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115248 PEPMASS=241.124 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-azavinyl}[4-(2-1,2,3, 4-tetrahydroisoquinolylmethyl)phenyl]carboxamide CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(C)n1-c1ccccc1F INCHI=InChI=1S/C30H29FN4O/c1-21-17-27(22(2)35(21)29-10-6-5-9-28(29)31)18-32-33-30(36)25-13-11-23(12-14-25)19-34-16-15-24-7-3-4-8-26(24)20-34/h3-14,17-18H,15-16,19-20H2,1-2H3,(H,33,36)/b32-18+ INCHIAUX=DLODCXORPSYLDB-KCSSXMTESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115248 SCANS=12814 54.35112 87555.0 65.039093 545217.0 66.04686 5570227.0 67.054512 929492.0 68.026138 163428.0 69.070213 82945.0 73.952339 79126.0 78.034554 88042.0 79.054588 1085664.0 80.049828 1317275.0 82.398697 83614.0 83.029358 103183.0 89.038567 681688.0 90.04641 1289230.0 91.054451 2477970.0 92.050034 132812.0 92.057297 76630.0 93.033783 108795.0 93.057419 299784.0 93.070129 97668.0 94.041367 506555.0 94.0653 6996280.0 95.049583 110891.0 95.060699 351809.0 96.044594 167097.0 97.72876 77150.0 102.690063 86298.0 103.054314 2813717.0 104.049461 536577.0 104.062057 326027.0 104.282204 81215.0 105.033768 905735.0 105.058357 1195388.0 105.069977 10773246.0 106.065193 16801718.0 107.068604 506123.0 109.044983 146802.0 110.040413 404063.0 111.047897 1431634.0 115.05455 694142.0 116.049622 4259849.0 116.062134 1112842.0 117.058853 133049.0 117.069946 2784855.0 118.041367 40413164.0 118.064552 1202905.0 118.460098 88350.0 119.045998 852423.0 119.048981 957512.0 119.060417 711445.0 119.085564 6548556.0 120.067886 112409.0 120.088783 131145.0 121.076073 2023865.0 122.036133 2586862.0 122.071091 2173305.0 128.049622 98009.0 130.065445 667375.0 131.060608 1522963.0 131.07132 127439.0 132.044418 2371148.0 132.068863 327782.0 132.080765 7358450.0 133.052338 434097.0 133.088745 4365508.0 134.060074 25464034.0 134.097198 824617.0 135.063126 738353.0 136.055588 1393676.0 136.087479 137103.0 137.050262 91506.0 141.070068 113279.0 145.064728 137060.0 145.076599 308878.0 146.061401 1749155.0 146.575394 161252.0 147.060547 663451.0 148.05574 2540769.0 149.063507 422780.0 154.065582 438395.0 159.055359 5719405.0 160.063202 9746837.0 160.581573 503928.0 161.06456 200628.0 162.071548 337628.0 163.086349 793640.0 163.853455 86703.0 167.072662 575031.0 168.080795 1034559.0 169.075424 142876.0 170.096497 280389.0 171.091202 164915.0 172.055298 785574.0 173.064178 642652.0 174.07077 586921.0 174.57901 18329954.0 175.079941 3061967.0 179.086304 102864.0 180.068359 193967.0 183.092026 131342.0 185.06163 88031.0 186.071304 440965.0 187.079514 159019.0 188.086823 4319917.0 189.09288 38712220.0 189.593842 2431254.0 190.102707 13201649.0 191.106613 585905.0 194.084396 572363.0 195.092041 3960106.0 195.112747 182089.0 195.593887 180355.0 196.099152 317247.0 197.107056 1773399.0 198.072098 857344.0 198.090439 104325.0 199.065369 1853798.0 200.073822 5213456.0 201.079895 386741.0 202.102997 377990.0 203.098877 110217.0 205.101944 142876.0 209.606705 548495.0 210.077347 179314.0 210.103058 457893.0 211.110413 2433045.0 212.118011 1660234.0 213.082047 2557593.0 214.090027 5676123.0 215.097946 44731676.0 216.103363 3148077.0 217.114075 163658.0 218.096817 1789298.0 221.096313 170565.0 226.610382 481165.0 228.090408 119940.0 230.109039 1795370.0 231.116531 16511197.0 232.120361 835615.0 238.123001 145371.0 241.123398 108849992.0 241.624924 13301507.0 249.138474 2038270.0 250.121307 1482049.0 250.145874 94883.0 255.124329 763353.0 261.63446 122143.0 264.14917 577083.0 267.149109 8605866.0 268.133057 986223.0 292.144104 2618829.0 348.150055 746731.0 349.158783 974207.0 350.163818 132353.0 363.160767 2703336.0 364.16333 160469.0 365.176697 294047.0 377.176727 2785840.0 378.177032 126046.0 490.142792 79518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115249 PEPMASS=481.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-azavinyl}[4-(2-1,2,3, 4-tetrahydroisoquinolylmethyl)phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(C)n1-c1ccccc1F INCHI=InChI=1S/C30H29FN4O/c1-21-17-27(22(2)35(21)29-10-6-5-9-28(29)31)18-32-33-30(36)25-13-11-23(12-14-25)19-34-16-15-24-7-3-4-8-26(24)20-34/h3-14,17-18H,15-16,19-20H2,1-2H3,(H,33,36)/b32-18+ INCHIAUX=DLODCXORPSYLDB-KCSSXMTESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115249 SCANS=12815 51.023449 8275.0 53.03912 22501.0 54.01268 3602.0 54.444901 3708.0 55.01833 5276.0 65.03904 188472.0 66.04686 8766.0 67.042007 4853.0 67.054688 69720.0 68.049873 19363.0 77.038887 6317.0 79.054581 62506.0 80.050003 33477.0 81.044998 24422.0 82.065376 4287.0 83.029587 15251.0 89.038521 6488.0 90.046883 5606.0 91.05439 507822.0 92.049744 51412.0 93.05732 27134.0 94.0653 191029.0 95.049873 30720.0 95.060509 91796.0 96.044487 33021.0 103.054077 66238.0 104.049492 57929.0 105.033493 100124.0 105.040993 5988.0 105.045097 6591.0 105.057457 17074.0 105.069817 36624.0 106.06517 1865309.0 107.049049 26435.0 109.044777 23336.0 109.064873 51366.0 109.075996 230211.0 110.040176 64712.0 110.059937 4465.0 111.048111 69251.0 115.054413 21935.0 116.049454 7484.0 116.061974 6759.0 117.044983 29888.0 117.057381 8802.0 117.069847 80496.0 118.041252 35282.0 118.064873 8109.0 118.657204 5094.0 119.049316 2419605.0 119.060028 314134.0 120.068192 68153.0 121.044441 7456.0 121.063362 5322.0 122.04007 59024.0 124.056099 6858.0 128.050186 6137.0 130.064987 50673.0 131.060333 124686.0 132.044403 201241.0 132.080811 264671.0 133.044601 5096.0 134.060059 263562.0 135.046677 7685.0 135.056854 7817.0 136.055725 166157.0 139.053833 5362.0 142.065033 6702.0 144.080658 7490.0 145.045181 7021.0 145.088608 297954.0 146.052841 20489.0 146.096603 4896.0 147.059616 9850.0 148.055634 134132.0 149.06366 19793.0 154.065552 8194.0 157.975739 5353.0 159.060486 29385.0 161.062607 4959.0 161.076385 4657.0 162.071243 83309.0 162.905685 3791.0 165.069 5130.0 166.064713 54233.0 167.073013 20481.0 168.081161 35035.0 169.075882 5098.0 170.060074 5075.0 172.040009 7220.0 172.055649 128860.0 173.049957 4574.0 173.064117 49095.0 174.071762 7290.0 175.079315 8907.0 176.086761 29657.0 180.08165 4240.0 182.096237 28473.0 183.091644 7448.0 184.056137 5020.0 185.063477 79882.0 186.07132 317142.0 187.079208 19110.0 188.087173 133183.0 189.080215 16713.0 189.096558 9539.0 190.102615 212851.0 192.067535 39728.0 193.075851 79614.0 194.084045 5203.0 195.091431 58622.0 196.055603 8509.0 197.051529 33525.0 197.10701 7168.0 198.056641 77129.0 198.077209 5177.0 199.066086 108779.0 200.072479 117700.0 200.090759 5092.0 201.081741 31695.0 202.103516 49772.0 203.097702 77450.0 204.080841 4801.0 207.980209 11609.0 210.102875 42589.0 211.066727 15305.0 212.073914 24823.0 213.082199 3016117.0 214.090103 753782.0 215.098587 594389.0 216.081558 22031.0 216.104828 5627.0 218.097061 15914.0 219.068863 19851.0 220.111374 19008.0 222.128052 7638.0 228.093201 218183.0 229.10054 51796.0 230.108719 434347.0 231.092606 9721.0 250.122498 139510.0 267.148163 24009.0 268.132629 4611.0 275.109711 7197.0 276.116821 15023.0 289.11731 5530.0 290.132355 27222.0 291.141022 22042.0 292.148315 8025.0 303.129242 9047.0 303.212158 7895.0 318.129944 6533.0 320.154633 5205.0 348.15036 2546908.0 349.13446 31794.0 350.165771 133219.0 413.061371 5527.0 481.239563 3161618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115250 PEPMASS=340.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-2-(8-quinolylthio)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2cccc3cccnc23)cc1OC INCHI=InChI=1S/C19H17NO3S/c1-22-16-9-8-14(11-17(16)23-2)15(21)12-24-18-7-3-5-13-6-4-10-20-19(13)18/h3-11H,12H2,1-2H3 INCHIAUX=CWULQENCADQNSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115250 SCANS=12816 60.016121 2902.0 71.692177 2783.0 82.899094 3247.0 91.054337 33822.0 95.049057 13077.0 107.049004 39768.0 108.056862 24492.0 109.064308 5370.0 117.057259 54577.0 119.049103 50132.0 121.064911 17790.0 123.044067 6439.0 124.051804 16905.0 130.064987 351763.0 135.043762 12636.0 135.791901 2905.0 136.051682 36585.0 137.059738 17168.0 138.067307 56561.0 139.07515 44042.0 142.064957 3419.0 147.026306 3141.0 147.043854 14931.0 148.052094 29320.0 151.038651 11585.0 151.075195 332962.0 160.0215 53150.0 161.029175 1890611.0 162.037048 19557.0 165.054474 158452.0 168.024033 5925.0 169.031891 22683.0 172.02153 16299.0 173.029144 127771.0 174.037018 3570818.0 179.069824 32053.0 180.077698 99714.0 183.04747 5780.0 186.036346 6615.0 202.03183 266391.0 220.452881 3181.0 246.918945 3360.0 248.052322 5678.0 249.057953 3827.0 260.052856 3648.0 264.048096 7042.0 276.048615 17421.0 278.063202 33918.0 288.04895 6767.0 290.062622 53285.0 292.042145 4009.0 304.04071 7269.0 306.057373 162573.0 307.065704 6459.0 322.089386 16364.0 324.068878 14356.0 340.099518 2576400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115251 PEPMASS=362.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-2-(8-quinolylthio)ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2cccc3cccnc23)cc1OC INCHI=InChI=1S/C19H17NO3S/c1-22-16-9-8-14(11-17(16)23-2)15(21)12-24-18-7-3-5-13-6-4-10-20-19(13)18/h3-11H,12H2,1-2H3 INCHIAUX=CWULQENCADQNSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115251 SCANS=12817 52.725861 2739.0 53.41069 2109.0 73.636467 2820.0 75.721039 2684.0 77.033882 2311.0 93.468323 3017.0 100.567268 2575.0 110.789749 2936.0 118.679367 2852.0 129.170868 2668.0 142.340622 3446.0 183.010971 9673.0 222.366058 2323.0 240.638626 2562.0 281.643555 2865.0 347.056824 2986.0 359.378387 3128.0 362.081421 2686191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115252 PEPMASS=335.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-1-ethyl-3-(2-quinolyl)hydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c(-c2ccc3ccccc3n2)cc2cc(Cl)ccc21 INCHI=InChI=1S/C20H15ClN2O/c1-2-23-19-10-8-15(21)11-14(19)12-16(20(23)24)18-9-7-13-5-3-4-6-17(13)22-18/h3-12H,2H2,1H3 INCHIAUX=DWWSVMWTENFSPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115252 SCANS=12818 58.598652 3141.0 59.384781 3574.0 60.01334 3033.0 64.357773 2874.0 66.178864 3099.0 79.279961 3689.0 88.464447 3030.0 92.38414 4222.0 96.826317 3141.0 119.006172 3252.0 128.049301 90160.0 146.059769 118356.0 162.01033 5905.0 180.021103 16724.0 196.432526 3299.0 197.947601 3475.0 207.934921 3641.0 212.257584 4375.0 237.703339 3339.0 244.099319 48817.0 254.083862 25042.0 271.086121 16708.0 272.094635 14146.0 277.055481 4130.0 278.059845 116522.0 279.066803 50211.0 288.043518 5064.0 289.052032 1613232.0 291.066498 16992.0 305.046509 4343.0 306.054077 21084.0 307.062531 6420298.0 319.06076 4531.0 320.070557 13105.0 335.093689 5371888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115253 PEPMASS=357.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-1-ethyl-3-(2-quinolyl)hydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c(-c2ccc3ccccc3n2)cc2cc(Cl)ccc21 INCHI=InChI=1S/C20H15ClN2O/c1-2-23-19-10-8-15(21)11-14(19)12-16(20(23)24)18-9-7-13-5-3-4-6-17(13)22-18/h3-12H,2H2,1H3 INCHIAUX=DWWSVMWTENFSPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115253 SCANS=12819 60.739792 2007.0 73.649132 2187.0 73.957626 2726.0 74.581528 2580.0 86.639603 2295.0 87.721291 2491.0 90.97673 28663.0 136.521133 2485.0 142.713638 2975.0 176.460495 2398.0 189.303314 2975.0 220.934387 17647.0 288.921082 11634.0 303.874146 3331.0 347.737579 2577.0 357.075531 813277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115254 PEPMASS=249.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nccs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C11H8N2O3S/c14-10(13-11-12-3-4-17-11)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2,(H,12,13,14) INCHIAUX=VYIAGACEPAYPHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115254 SCANS=12820 50.015659 4816.0 51.023472 13081.0 53.002621 48089.0 55.018291 58748.0 63.023701 7043.0 65.038933 279344.0 66.744293 4520.0 67.018158 35949.0 68.997437 275918.0 69.033699 17416.0 71.012947 21398.0 77.245819 3281.0 95.012787 224848.0 96.165459 3431.0 102.000633 8479.0 109.028488 23558.0 110.800133 3542.0 121.02887 15943.0 123.00843 5668.0 125.023178 76760.0 126.995827 46553.0 137.023407 16130.0 139.038712 40703.0 148.542145 3956.0 148.555176 7412.0 149.023209 12906974.0 149.49382 6106.0 157.974457 3847.0 194.080338 3474.0 210.458817 3565.0 212.155273 3702.0 231.021851 105577.0 240.14798 4257.0 249.032379 2766214.0 250.542221 3839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115255 PEPMASS=247.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nccs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C11H8N2O3S/c14-10(13-11-12-3-4-17-11)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2,(H,12,13,14) INCHIAUX=VYIAGACEPAYPHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115255 SCANS=12821 51.997009 2407.0 57.97522 11988.0 65.014313 2951.0 93.034363 49827.0 97.994331 43589.0 99.00209 47795.0 99.753937 2202.0 116.928307 21254.0 118.029747 10723.0 118.670891 2259.0 118.680138 2177.0 118.992348 2996.0 121.029167 4310.0 130.992035 9245.0 150.953659 2975.0 161.035248 34981.0 172.885651 3360.0 178.947845 2335.0 180.989197 27493.0 185.035004 12327.0 189.030197 378698.0 200.881653 3279.0 219.023941 2945.0 242.091705 2277.0 246.983887 19124.0 247.017853 443803.0 366.830658 2406.0 471.27655 2305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115256 PEPMASS=271.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1,3-thiazol-2-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nccs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C11H8N2O3S/c14-10(13-11-12-3-4-17-11)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2,(H,12,13,14) INCHIAUX=VYIAGACEPAYPHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115256 SCANS=12822 51.140388 1827.0 51.701321 2062.0 72.38974 1954.0 84.959557 3182.0 92.379257 2676.0 94.829048 1909.0 113.962929 2736.0 117.612297 2066.0 154.363525 2150.0 157.971222 2704.0 180.444061 2497.0 271.014435 122403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115257 PEPMASS=289.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-.beta.-naphthoflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-15-8-4-3-7-14(15)18-11-16(21)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11,20H INCHIAUX=QEXQTLSRHJGDRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115257 SCANS=12823 51.023659 6361.0 53.03912 6163.0 65.039017 24053.0 68.997726 7075.0 77.038818 26811.0 77.818642 3280.0 81.033463 3526.0 82.394043 4583.0 89.03875 24423.0 90.976997 29634.0 91.054451 1237680.0 95.049332 4204.0 103.054283 185471.0 104.277603 3381.0 105.03344 6653.0 115.054314 632458.0 117.033546 27543.0 117.069901 7985.0 119.049232 478563.0 121.028427 46677.0 127.054291 46351.0 128.062393 22987.0 129.045029 24343.0 130.041473 18756.0 131.049194 5352.0 133.028641 21496.0 139.055069 3525.0 141.069809 25865.0 143.049164 274929.0 145.028549 253111.0 145.064819 130641.0 155.060349 100019.0 161.059433 14021.0 162.089676 4324.0 163.038925 5842.0 167.048889 3792.0 168.056854 7100.0 169.064377 4528.0 170.036407 4987.0 171.044128 3862362.0 183.04335 5790.0 189.054565 264027.0 190.077545 18128.0 191.085724 18500.0 202.077713 104763.0 202.094162 2936.0 203.085312 60661.0 204.093933 4657.0 205.100586 37423.0 215.085526 148833.0 216.094269 12749.0 217.100967 4070.0 218.072678 41447.0 219.080338 14864.0 220.934494 7555.0 221.062027 3212.0 226.077637 30227.0 227.085587 6021.0 228.092636 4559.0 231.080032 6294.0 232.087921 3770.0 233.095917 47967.0 242.071503 7941.0 243.079361 35686.0 244.087799 7988.0 247.075424 84369.0 261.090759 106314.0 271.07486 59195.0 288.074646 6994.0 289.085632 6246876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115258 PEPMASS=287.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-.beta.-naphthoflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-15-8-4-3-7-14(15)18-11-16(21)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11,20H INCHIAUX=QEXQTLSRHJGDRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115258 SCANS=12824 51.292999 2387.0 73.959961 3176.0 83.592613 2356.0 94.783577 2885.0 96.305847 2457.0 117.034683 1480294.0 143.0504 134986.0 157.990738 2790.0 161.024536 32620.0 167.05043 202056.0 215.086426 10653.0 230.073486 14458.0 230.922928 11122.0 231.081299 12123.0 241.066818 18998.0 243.081268 5740.0 258.068939 3604.0 259.076569 419513.0 269.06131 4542.0 287.071564 1290785.0 287.223328 22722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115259 PEPMASS=311.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-.beta.-naphthoflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-15-8-4-3-7-14(15)18-11-16(21)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11,20H INCHIAUX=QEXQTLSRHJGDRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115259 SCANS=12825 51.2029 1925.0 54.12685 2169.0 62.16848 2112.0 63.865551 2114.0 75.336327 2199.0 104.282837 2368.0 188.382156 2341.0 207.533249 4117.0 207.557297 9470.0 237.110931 3031.0 311.066498 110988.0 311.181549 4884.0 311.217072 4345.0 329.077087 3367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115260 PEPMASS=575.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-.beta.-naphthoflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O3/c20-15-8-4-3-7-14(15)18-11-16(21)19-13-6-2-1-5-12(13)9-10-17(19)22-18/h1-11,20H INCHIAUX=QEXQTLSRHJGDRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115260 SCANS=12826 78.926483 2594.0 92.377197 2957.0 104.283684 3009.0 183.094925 2678.0 250.577316 2837.0 279.849243 3075.0 300.270569 2607.0 345.040314 2774.0 433.589691 2708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115261 PEPMASS=412.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[e]1,4-dioxan-6-yl)-2-(5,8-dimethoxy-4-methyl(2-quinolylthio))et han-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c2c(C)cc(SCC(=O)c3ccc4c(c3)OCCO4)nc12 INCHI=InChI=1S/C22H21NO5S/c1-13-10-20(23-22-18(26-3)7-6-17(25-2)21(13)22)29-12-15(24)14-4-5-16-19(11-14)28-9-8-27-16/h4-7,10-11H,8-9,12H2,1-3H3 INCHIAUX=XDKPJORTLMXBSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115261 SCANS=12827 53.039021 4143.0 68.997269 4858.0 69.033752 4966.0 70.050484 2471.0 72.208214 2753.0 76.312088 3296.0 79.054314 15563.0 81.795937 2767.0 91.054123 13217.0 93.069733 13174.0 95.012894 3707.0 102.230751 2808.0 103.053993 12094.0 105.033272 5678.0 107.012657 27970.0 113.400482 3297.0 121.064598 31440.0 123.044197 23745.0 131.049103 17090.0 148.815399 2623.0 149.059738 262258.0 153.054626 10298.0 153.262329 3612.0 160.051559 3148.0 163.038818 884351.0 172.075226 6525.0 174.055328 3272.0 175.076004 3666.0 177.054169 3975.0 186.054825 6178.0 187.062057 22914.0 190.031418 3833.0 192.046371 3158.0 193.030853 6116.0 202.031876 5400.0 202.085709 12762.0 205.054855 11016.0 206.02684 10268.0 206.063126 12671.0 216.048004 22416.0 217.055725 10271.0 218.026947 329628.0 219.034668 41871.0 220.042618 155730.0 232.042465 3292.0 233.04982 46020.0 234.058197 207491.0 236.07486 4652.0 246.021652 66899.0 248.074158 74194.0 276.06958 5458.0 349.093506 5229.0 356.094147 3840.0 364.062805 17067.0 364.117218 11416.0 382.073822 34549.0 412.120941 1107055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115262 PEPMASS=434.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[e]1,4-dioxan-6-yl)-2-(5,8-dimethoxy-4-methyl(2-quinolylthio))et han-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c2c(C)cc(SCC(=O)c3ccc4c(c3)OCCO4)nc12 INCHI=InChI=1S/C22H21NO5S/c1-13-10-20(23-22-18(26-3)7-6-17(25-2)21(13)22)29-12-15(24)14-4-5-16-19(11-14)28-9-8-27-16/h4-7,10-11H,8-9,12H2,1-3H3 INCHIAUX=XDKPJORTLMXBSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115262 SCANS=12828 64.106819 2411.0 129.374207 2335.0 153.653595 2374.0 157.984161 4110.0 169.340942 3201.0 174.303833 2560.0 206.036118 3175.0 219.618286 2760.0 242.023697 3016.0 243.734528 2729.0 256.0401 20697.0 370.069183 5247.0 371.075806 66606.0 386.10025 10817.0 404.055878 240599.0 419.079987 36371.0 434.102875 1029499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115263 PEPMASS=388.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trimebutine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C INCHI=InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3 INCHIAUX=LORDFXWUHHSAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115263 SCANS=12829 51.023399 9755.0 53.039169 9300.0 55.018559 4619.0 55.054588 4348.0 58.286369 4711.0 65.038986 85303.0 66.046829 17926.0 67.011383 4955.0 67.01841 5482.0 67.054703 29039.0 68.026093 15934.0 68.997513 7439.0 69.033913 28856.0 71.049469 7632.0 73.953423 4166.0 75.044327 33325.0 77.039177 4706.0 78.046608 6576.0 79.018944 4732.0 79.054527 423332.0 81.033783 206793.0 81.07016 230128.0 82.041542 9336.0 83.012543 4130.0 83.049507 29785.0 85.028519 24464.0 91.054398 2357918.0 92.025681 15609.0 93.033623 33743.0 94.041451 51783.0 95.04924 68050.0 96.057037 152350.0 97.028259 15104.0 98.036133 4334.0 99.043877 7354.0 101.709511 3797.0 103.054222 45481.0 104.282692 5932.0 105.033028 8018.0 105.044647 6482.0 106.041222 5163.0 107.012543 5588.0 107.049294 39012.0 108.056793 73367.0 109.028503 52517.0 109.064796 346804.0 111.044022 35439.0 111.080452 84302.0 113.023323 78846.0 113.059578 56177.0 115.054092 72690.0 116.062012 333899.0 121.02845 44670.0 121.064484 7920.0 122.036209 236684.0 123.043839 46560.0 124.051933 456176.0 125.022926 7383.0 125.059708 23428.0 127.038834 19184.0 128.036484 6397.0 128.046722 133435.0 128.061523 12493.0 129.069824 440461.0 130.012939 3963.0 131.085541 4306078.0 133.064804 8428.0 134.036804 4236.0 135.043686 15461.0 137.023209 79797.0 137.059296 39829.0 138.06749 255214.0 139.039124 151325.0 139.075317 825747.0 140.04686 6706.0 141.018204 140630.0 141.054062 9719.0 143.070679 40721.0 147.103653 5176.0 151.038986 91504.0 152.046768 966847.0 153.054398 9404.0 154.062408 2047749.0 155.034241 5326.0 156.041641 262496.0 162.031113 5336.0 167.034424 7224.0 167.07048 20374.0 169.085861 338797.0 170.056946 8892.0 176.142975 8801.0 180.041382 23091.0 183.028793 47473.0 184.036697 82155.0 185.081024 74211.0 195.065155 7559267.0 198.052078 433849.0 213.075607 1770527.0 225.074585 17091.0 325.142548 8773.0 343.153595 1837076.0 388.211029 55977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115264 PEPMASS=311.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OC)cc1)O2 INCHI=InChI=1S/C18H14O5/c1-21-13-6-3-11(4-7-13)9-16-17(19)14-10-12(18(20)22-2)5-8-15(14)23-16/h3-10H,1-2H3/b16-9+ INCHIAUX=ZCBCTXMTRVPDRE-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115264 SCANS=12830 51.023609 2550.0 52.26619 2978.0 53.039169 11320.0 65.732643 2972.0 66.046913 12103.0 74.358147 2636.0 79.05452 51697.0 82.399208 2799.0 89.039223 3321.0 90.046791 11376.0 91.054367 27499.0 95.049278 5437.0 103.054253 50117.0 105.033653 3973.0 105.069992 79683.0 107.049179 76775.0 118.041328 562419.0 119.012711 34057.0 121.028679 16931.0 121.065208 6438.0 129.069901 4682.0 131.049103 17617.0 132.057175 15372.0 133.064758 138526.0 135.043839 17576.0 136.01564 35555.0 138.086014 3178.0 138.994446 109626.0 145.028625 17372.0 149.059631 4763.0 150.031555 5416.0 151.039032 52548.0 152.062164 6806.0 153.07016 4475.0 156.080505 32766.0 161.06015 3566.0 165.018097 34119.0 165.057098 3216.0 165.069672 27113.0 166.07785 6190.0 167.084824 4368.0 168.094925 4924.0 172.099915 15295.0 173.023376 3984.0 178.07811 25203.0 179.033859 351335.0 179.084045 26167.0 180.057281 12233.0 180.093338 3491.0 181.064606 70905.0 189.054535 18092.0 192.056915 11545.0 195.080399 47154.0 196.036469 66152.0 196.05426 4485.0 196.088196 61062.0 197.059891 4169.0 199.075775 4840.0 205.049332 115602.0 205.068954 5937.0 207.081421 3816.0 208.051727 27678.0 209.059448 80631.0 210.069687 2990.0 211.112213 16073.0 218.05719 13163.0 219.043762 10713.0 221.060242 26028.0 223.037659 4039.0 223.075333 62476.0 224.083176 101277.0 225.054794 5664.0 227.070953 6429.0 235.075027 13948.0 236.046753 33214.0 237.054443 51892.0 239.070541 54833.0 240.04248 3914.0 240.077209 4842.0 242.05777 15887.0 249.055054 4795.0 250.063522 3412.0 251.070236 114205.0 251.096085 4250.0 252.042404 30095.0 252.078201 14502.0 253.048874 14195.0 255.065536 12491.0 255.101395 17499.0 265.050415 14912.0 267.064667 119899.0 268.0401 4091.0 268.072906 118943.0 278.057709 4416.0 279.065033 367579.0 293.081085 5485.0 295.059845 203487.0 296.067688 68709.0 310.079651 5282.0 311.091125 2086875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115265 PEPMASS=310.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OC)cc1)O2 INCHI=InChI=1S/C18H14O5/c1-21-13-6-3-11(4-7-13)9-16-17(19)14-10-12(18(20)22-2)5-8-15(14)23-16/h3-10H,1-2H3/b16-9+ INCHIAUX=ZCBCTXMTRVPDRE-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115265 SCANS=12831 79.365532 2309.0 92.372437 2782.0 96.781616 2460.0 102.167374 2136.0 109.995369 2330.0 117.033257 10647.0 128.49054 2636.0 129.208664 2615.0 132.045868 5449.0 132.056992 130499.0 135.04393 5576.0 165.018326 55053.0 196.036133 2624.0 236.04715 4971.0 239.069138 9426.0 251.070404 46361.0 252.041397 4072.0 263.904785 3128.0 266.057526 41728.0 267.064636 120084.0 268.036346 4304.0 279.065002 447337.0 282.089569 11282.0 284.068024 40419.0 286.921448 4318.0 294.05191 54058.0 295.059692 112151.0 309.075409 527003.0 310.082977 591270.0 311.092255 11766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115266 PEPMASS=342.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-bromoquinazolin-4-yl)(6-ethyl-2-methylphenyl)amine, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1Nc1ncnc2ccc(Br)cc12 INCHI=InChI=1S/C17H16BrN3/c1-3-12-6-4-5-11(2)16(12)21-17-14-9-13(18)7-8-15(14)19-10-20-17/h4-10H,3H2,1-2H3,(H,19,20,21) INCHIAUX=LNASKCCHIBGXKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115266 SCANS=12832 54.262909 3777.0 63.97039 3527.0 65.039017 13649.0 72.348824 3833.0 79.054497 22277.0 87.891243 3838.0 91.054321 344725.0 93.05735 45200.0 93.069878 28653.0 103.054161 24667.0 104.061768 26819.0 105.069878 24419.0 106.064972 79940.0 107.07283 37449.0 107.085487 18394.0 108.080704 187635.0 115.053917 49598.0 117.058228 13985.0 117.069733 155480.0 117.079193 3632.0 118.052017 6961.0 118.064934 86807.0 119.072884 281111.0 119.085373 193166.0 120.080521 34985.0 121.088272 5823.0 130.064774 19150.0 131.060883 5068.0 131.072983 24031.0 132.080551 23425.0 133.076431 6745.0 133.087784 3732.0 134.096313 1056777.0 135.104141 5106.0 136.111633 43558.0 136.198929 4503.0 144.08017 34003.0 146.084229 3979.0 146.0961 31214.0 156.067978 6325.0 162.042221 44858.0 181.960205 23527.0 183.975754 8897.0 195.962875 41621.0 196.9711 36665.0 204.08017 15578.0 206.083389 30252.0 206.955032 64167.0 207.09082 48452.0 207.975937 7946.0 208.099335 92439.0 208.120575 4933.0 208.970627 2165084.0 209.978348 3811.0 218.082336 68604.0 220.087769 20235.0 221.107239 92827.0 223.981934 60457.0 231.09079 81996.0 232.098389 19255.0 233.109344 73806.0 234.101227 71715.0 234.985886 8565.0 235.124634 60614.0 236.130341 105742.0 245.106812 73570.0 246.115509 136002.0 246.986816 15476.0 247.110214 6307.0 248.117493 54181.0 250.072784 6502.0 258.987213 8228.0 259.994476 5178.0 261.001648 8252.0 262.133698 82748.0 262.819458 3900.0 267.099121 32737.0 273.001923 38419.0 274.009888 34635.0 278.104523 8934.0 284.997345 26382.0 286.009521 110988.0 287.017761 74224.0 288.022919 3862.0 295.99292 108280.0 297.001495 479616.0 297.996277 153735.0 299.013672 38351.0 300.02475 100367.0 301.035248 7928.0 309.001953 65320.0 310.009369 219404.0 311.017151 324794.0 312.012329 906685.0 313.020203 149539.0 314.027954 1356821.0 315.046356 37908.0 323.016907 25728.0 324.02536 15720.0 325.03299 86523.0 326.027863 370521.0 327.035919 491329.0 340.045471 8088.0 342.059418 8491102.0 343.706451 4692.0 344.818909 4172.0 359.026245 38012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115267 PEPMASS=340.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6-bromoquinazolin-4-yl)(6-ethyl-2-methylphenyl)amine, chloride CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1Nc1ncnc2ccc(Br)cc12 INCHI=InChI=1S/C17H16BrN3/c1-3-12-6-4-5-11(2)16(12)21-17-14-9-13(18)7-8-15(14)19-10-20-17/h4-10H,3H2,1-2H3,(H,19,20,21) INCHIAUX=LNASKCCHIBGXKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115267 SCANS=12833 51.071381 2807.0 78.869232 5855.0 78.91864 6306183.0 79.102852 4156.0 84.046219 3013.0 92.381607 3223.0 109.086609 3600.0 112.843842 3404.0 205.979095 3255.0 211.434692 4694.0 231.678329 3126.0 260.120911 4234.0 284.471436 3242.0 313.034821 130041.0 313.074371 6512.0 340.045868 3211468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115268 PEPMASS=376.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6-bromoquinazolin-4-yl)(6-ethyl-2-methylphenyl)amine, chloride CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1Nc1ncnc2ccc(Br)cc12 INCHI=InChI=1S/C17H16BrN3/c1-3-12-6-4-5-11(2)16(12)21-17-14-9-13(18)7-8-15(14)19-10-20-17/h4-10H,3H2,1-2H3,(H,19,20,21) INCHIAUX=LNASKCCHIBGXKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115268 SCANS=12834 55.967949 2322.0 58.283859 2265.0 63.923721 2320.0 65.258331 2829.0 78.913391 5850.0 78.918617 148373.0 83.222656 2194.0 87.40493 2494.0 104.295776 2713.0 104.303963 2602.0 107.716789 2322.0 118.667999 2929.0 181.897781 2968.0 183.914001 4033.0 195.781708 2686.0 209.68634 4685.0 313.035706 13985.0 340.045593 139181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115269 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115269 SCANS=12835 50.861549 3397.0 53.0392 4573.0 55.018398 7246.0 63.84586 3021.0 65.03904 128759.0 68.997559 467387.0 69.034027 35876.0 73.544472 4245.0 77.039627 4383.0 79.018288 5363.0 81.033813 124905.0 83.013062 3440.0 93.033691 8784.0 93.928398 3722.0 95.01281 75639.0 95.04924 4436.0 103.054268 472788.0 105.033577 119717.0 106.570107 3519.0 109.028526 102759.0 111.044159 123676.0 115.054466 14208.0 118.040337 4802.0 121.039383 29626.0 127.039017 49332.0 129.033569 1164729.0 133.028763 7450.0 137.023499 1579027.0 137.662354 4244.0 138.987579 3731.0 141.069489 47861.0 143.085266 14490.0 147.044403 14648.0 147.761063 4215.0 152.062073 45410.0 153.069977 173308.0 154.077194 8208.0 155.033966 703183.0 155.085297 109290.0 165.070129 112071.0 166.078125 4947.0 168.057281 4627.0 169.064713 22651.0 171.044174 15274.0 171.080917 57096.0 176.061981 13648.0 177.070679 7940.0 183.080765 83331.0 193.062653 5973.0 197.060013 16734.0 211.0755 154319.0 215.069229 7330.0 221.060226 18037.0 222.068481 5576.0 238.059265 4895.0 238.105484 4748.0 239.070251 15116049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115270 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115270 SCANS=12836 52.36998 3037.0 53.03904 5071.0 55.018429 14943.0 55.6618 2834.0 65.039032 56363.0 68.997543 206355.0 69.033829 15656.0 69.037842 2552.0 81.033813 46365.0 93.033531 4728.0 95.012772 28127.0 103.054207 202852.0 105.033524 51190.0 109.028412 41864.0 111.04409 41283.0 112.543129 2905.0 115.0541 5808.0 121.039902 14635.0 127.039093 20074.0 129.033493 500799.0 137.023392 699490.0 141.069519 21147.0 143.085724 4696.0 147.044479 11994.0 152.062393 5879.0 153.069885 80085.0 155.033875 310647.0 155.08548 49843.0 165.069839 50277.0 166.009979 2996.0 169.065002 14349.0 171.044052 6319.0 171.080902 27969.0 176.062225 6401.0 183.080292 35016.0 197.060196 5353.0 211.075119 72290.0 211.779144 2898.0 215.071671 4667.0 239.070068 6984867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115271 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115271 SCANS=12837 65.002876 15655.0 66.757607 2964.0 87.188232 3552.0 91.018944 310768.0 101.039597 8198.0 103.0187 4941.0 104.306381 3358.0 117.034721 60070.0 118.676826 3628.0 119.012878 5024.0 121.029312 7278.0 132.020874 24942.0 135.008835 211957.0 139.055054 13080.0 142.452469 3426.0 143.049988 71103.0 145.029083 4949.0 151.055893 4264.0 152.063568 25756.0 153.01944 100103.0 153.070816 45161.0 155.050247 4834.0 160.016846 25422.0 165.071014 233098.0 167.05011 95593.0 169.029572 22004.0 169.065765 13720.0 171.081573 30173.0 180.058151 219902.0 181.065796 222382.0 191.050552 4742.0 193.065903 643899.0 195.044662 46965.0 199.076447 22611.0 208.052933 937938.0 209.060776 431059.0 209.084229 8794.0 209.106979 17675.0 235.041443 14811.0 236.04808 54758.0 237.055756 12756102.0 248.525818 3773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115272 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115272 SCANS=12838 51.522751 1941.0 52.39283 2044.0 91.018623 4986.0 104.302834 2813.0 122.950462 2024.0 135.00856 9162.0 165.070099 8074.0 180.058365 4873.0 181.065735 2618.0 193.065979 20727.0 208.052872 25420.0 209.060898 15894.0 237.05571 700638.0 437.552551 2375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115273 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115273 SCANS=12839 53.723919 2240.0 56.965172 2273.0 57.070461 3159.0 68.74575 2020.0 76.814377 2333.0 84.96006 3878.0 104.29274 3522.0 107.650169 1928.0 120.306458 2083.0 130.129654 2265.0 237.906799 3568.0 237.948059 2834.0 261.052307 192153.0 261.131805 11657.0 261.184692 4400.0 279.062225 4949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115274 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115274 SCANS=12840 114.292732 1908.0 147.449188 2074.0 237.946533 3269.0 261.021393 3565.0 261.05191 95254.0 279.063324 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115275 PEPMASS=475.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115275 SCANS=12841 64.056473 2553.0 69.019173 2507.0 75.543297 2237.0 82.367027 2616.0 85.075027 2436.0 91.018898 2773.0 92.399933 3662.0 118.682518 2951.0 166.675934 2465.0 184.960815 2627.0 193.068359 2614.0 208.053406 4329.0 237.05571 248982.0 274.897797 2879.0 309.14267 2604.0 319.127197 3036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115276 PEPMASS=475.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115276 SCANS=12842 57.796379 2372.0 80.264313 1966.0 82.413597 2716.0 88.855766 2426.0 104.30661 3023.0 110.65107 2634.0 118.674278 2431.0 135.165237 2312.0 158.000641 3541.0 176.0056 2485.0 237.055466 54703.0 415.505188 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115277 PEPMASS=285.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-[(2-methylpiperidyl)methyl]quinolin-4-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCC1C INCHI=InChI=1S/C18H24N2O/c1-12-7-6-9-15-17(12)19-14(3)16(18(15)21)11-20-10-5-4-8-13(20)2/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,21) INCHIAUX=BKKMOZKDUDRLCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115277 SCANS=12843 50.730179 3806.0 51.225361 4434.0 55.054722 73705.0 83.085823 114228.0 85.28302 4894.0 91.054672 19728.0 98.096291 4697.0 100.112083 6309231.0 104.049744 7585.0 115.054764 17434.0 128.061584 5602.0 130.066254 7606.0 131.085724 26816.0 132.080429 96220.0 141.069885 6191.0 143.072739 278245.0 143.085617 8945.0 144.081375 9306.0 156.080826 27652.0 157.088425 26512.0 158.096359 1357702.0 168.079651 6218.0 171.067383 39483.0 185.08223 10438.0 185.420959 5644.0 185.438751 20357.0 186.091187 31787122.0 186.74823 16931.0 231.147568 7526.0 285.195648 5097427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115278 PEPMASS=283.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-[(2-methylpiperidyl)methyl]quinolin-4-ol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCC1C INCHI=InChI=1S/C18H24N2O/c1-12-7-6-9-15-17(12)19-14(3)16(18(15)21)11-20-10-5-4-8-13(20)2/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,21) INCHIAUX=BKKMOZKDUDRLCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115278 SCANS=12844 60.537819 2296.0 66.744537 2225.0 72.765717 2134.0 90.410583 2068.0 136.206268 2337.0 136.216248 2279.0 147.835419 2245.0 157.850266 2251.0 184.077042 9929.0 185.084625 62940.0 186.054367 3357.0 186.09227 42084.0 209.897766 2813.0 209.917557 3308.0 217.074509 483569.0 263.586945 2905.0 283.18158 421114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115279 PEPMASS=307.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-[(2-methylpiperidyl)methyl]quinolin-4-ol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCC1C INCHI=InChI=1S/C18H24N2O/c1-12-7-6-9-15-17(12)19-14(3)16(18(15)21)11-20-10-5-4-8-13(20)2/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,21) INCHIAUX=BKKMOZKDUDRLCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115279 SCANS=12845 50.221691 3100.0 53.115341 2049.0 55.40395 2117.0 66.578468 2567.0 146.339935 2173.0 208.07309 26890.0 208.962555 2187.0 211.504044 2673.0 307.17749 310927.0 368.579071 2399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115280 PEPMASS=319.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-[(2-methylpiperidyl)methyl]quinolin-4-ol CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCC1C INCHI=InChI=1S/C18H24N2O/c1-12-7-6-9-15-17(12)19-14(3)16(18(15)21)11-20-10-5-4-8-13(20)2/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,21) INCHIAUX=BKKMOZKDUDRLCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115280 SCANS=12846 50.617298 2173.0 72.474808 2129.0 82.402184 3066.0 84.258377 2026.0 104.292168 2238.0 111.12886 2452.0 213.625671 2347.0 217.074677 15100.0 283.182465 23280.0 326.425751 2551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115281 PEPMASS=350.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(4-phenyl-1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-die n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(c2nc(-c3ccccc3)cs2)C1 INCHI=InChI=1S/C20H19N3OS/c24-19-8-4-7-18-16-9-14(11-23(18)19)10-22(12-16)20-21-17(13-25-20)15-5-2-1-3-6-15/h1-8,13-14,16H,9-12H2 INCHIAUX=XCDZJIWBECRVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115281 SCANS=12847 52.844051 2391.0 55.173199 2073.0 78.704903 2487.0 81.961288 2501.0 82.417877 3178.0 103.054237 2983.0 103.402367 2529.0 104.305679 2535.0 104.312698 3106.0 108.643623 2420.0 118.68325 2531.0 121.009628 3673.0 132.044098 19323.0 132.080444 11512.0 133.052078 5700.0 134.059875 5039.0 135.026169 19520.0 142.064575 3393.0 146.059906 5862.0 147.06749 3988.0 150.037094 3031.0 160.075394 218034.0 161.029388 3539.0 162.036835 94193.0 162.090775 8240.0 172.074799 3202.0 173.083084 4663.0 174.090881 15676.0 175.04483 4038.0 176.039459 4266.0 177.048065 12258.0 189.048462 21181.0 189.101913 49183.0 191.063217 66514.0 203.063431 321651.0 215.062683 3212.0 243.093491 5873.0 255.094971 2973.0 278.809967 2735.0 308.082947 4049.0 324.552338 2679.0 350.131348 708894.0 350.632874 21746.0 351.135834 13788.0 475.74942 2527.0 528.659851 2599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115282 PEPMASS=372.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(4-phenyl-1,3-thiazol-2-yl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-die n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(c2nc(-c3ccccc3)cs2)C1 INCHI=InChI=1S/C20H19N3OS/c24-19-8-4-7-18-16-9-14(11-23(18)19)10-22(12-16)20-21-17(13-25-20)15-5-2-1-3-6-15/h1-8,13-14,16H,9-12H2 INCHIAUX=XCDZJIWBECRVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115282 SCANS=12848 66.809723 2888.0 70.490471 2274.0 91.825439 3056.0 109.959908 2572.0 150.742584 2710.0 165.054459 28646.0 187.66301 3069.0 194.025955 5882.0 205.815613 3004.0 323.04953 3352.0 341.614136 2843.0 353.848969 3330.0 372.113251 2636803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115283 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetramethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3 INCHIAUX=IEWBNRYNNVFPME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115283 SCANS=12849 56.965321 129075.0 60.44445 3232.0 62.189209 3715.0 66.162514 3779.0 74.975708 4309.0 79.018044 8762.0 92.985992 6073.0 93.033401 6280.0 95.049103 3996.0 102.046173 4163.0 105.034233 4253.0 107.012802 23656.0 115.781883 3258.0 116.917717 3288.0 121.028557 46321.0 122.036217 18258.0 125.059624 6621.0 131.048889 3878.0 132.056885 25238.0 135.044159 68099.0 144.519547 3615.0 149.02359 14481.0 149.060364 3749.0 150.014664 4460.0 151.038986 96995.0 153.018173 6541.0 154.026688 8421.0 155.511581 4382.0 156.014069 6672.0 157.527557 5049.0 157.964371 5374.0 159.020493 16445.0 163.0392 17085.0 165.020523 30687.0 165.054291 16042.0 166.028351 13642.0 166.533142 4327.0 167.03392 5875.0 168.041824 106637.0 171.525055 6167.0 172.027466 8168.0 173.035721 8363.0 177.054733 5636.0 178.061768 6632.0 179.03569 13793.0 180.025589 18569.0 180.529846 8420.0 181.033493 55758.0 182.040695 7672.0 188.040878 62139.0 190.038773 128292.0 190.540939 4877.0 192.542145 4580.0 193.017273 21572.0 197.046432 134201.0 197.548065 7224.0 198.045273 8447.0 199.044067 7738.0 199.548401 5497.0 201.091843 4013.0 201.54599 5748.0 204.044342 7712.0 206.051605 4830.0 207.048462 4249.0 208.554382 18045.0 210.067795 7331.0 211.028366 24415.0 211.074646 8462.0 212.041916 5058.0 212.545761 7001.0 213.049438 6946.0 217.537018 19973.0 218.040207 19644.0 221.011887 6197.0 221.059982 6076.0 223.075272 19997.0 224.082458 5951.0 225.051849 5483.0 226.063034 13505.0 226.541931 4688.0 227.047241 4909.0 229.085205 8354.0 232.038788 30591.0 232.542603 84411.0 233.044876 6476.0 237.006821 15542.0 237.054703 7027.0 238.060822 22653.0 239.070023 54963.0 240.053329 11421.0 240.077835 95767.0 240.233475 7894.0 240.539185 3977.0 241.044785 8350.0 241.085892 35692.0 241.547729 27155.0 242.056534 19950.0 243.067108 4417.0 245.046265 9003.0 247.049225 4451.0 248.056503 6414.0 249.060379 4317.0 251.069809 82718.0 252.076675 13831.0 253.019333 4491.0 253.055374 9144.0 253.085602 160478.0 253.555405 5415.0 254.053436 60761.0 254.09024 21237.0 257.080048 56509.0 259.049866 5697.0 259.554352 4605.0 261.048767 6668.0 261.552551 13718.0 262.056793 6340.0 263.060303 7727.0 264.042328 5306.0 264.546326 4652.0 265.05307 13580.0 265.085724 21956.0 266.059906 14794.0 266.544922 15324.0 267.066193 110796.0 267.552826 18102.0 268.071594 48274.0 268.560577 20451.0 269.081055 294249.0 270.05191 37154.0 270.082001 9512.0 270.558044 5261.0 271.026947 18542.0 271.059326 18363.0 272.035278 8735.0 272.545258 7264.0 273.048584 16905.0 273.553314 6237.0 274.056488 18852.0 274.564117 4548.0 275.063782 7831.0 275.550262 15799.0 276.054138 25550.0 276.557098 32339.0 277.061768 17047.0 279.050079 19269.0 279.559662 4344.0 280.058624 25523.0 281.008942 18241.0 281.046326 39952.0 281.080353 549763.0 281.551575 5496.0 282.018555 19531.0 282.053131 85278.0 282.086639 65145.0 282.557648 32551.0 283.02475 12220.0 283.061188 152611.0 283.096313 513082.0 283.565155 30715.0 284.034882 23131.0 284.068573 68929.0 284.100739 38686.0 285.045013 32906.0 285.075562 571134.0 285.563995 6838.0 286.052429 5187.0 287.056396 5671.0 288.052704 25931.0 289.063171 42403.0 290.050293 43874.0 291.059448 33140.0 291.561615 6096.0 292.067444 15301.0 293.562531 4661.0 294.052155 73269.0 294.5625 19446.0 295.025818 13132.0 295.061798 24602.0 296.03598 16614.0 296.553772 4183.0 297.060272 156008.0 297.560455 27498.0 298.068207 266163.0 298.570679 58836.0 299.023071 88404.0 299.057159 8785.0 299.09079 70531.0 300.030243 67388.0 300.063843 15740.0 300.098755 23434.0 300.569855 5923.0 301.564575 6030.0 302.069092 434070.0 302.57019 77366.0 303.058136 62520.0 303.562958 20481.0 304.067902 6536.0 305.055878 5383.0 306.063385 50056.0 307.072998 61438.0 307.574371 15122.0 308.567322 17595.0 309.043121 13361.0 309.077789 8484.0 309.574005 32977.0 311.074585 336360.0 311.575745 41878.0 312.064484 515429.0 312.566101 63901.0 313.037048 58829.0 313.070831 649687.0 314.044281 44610.0 314.080017 50273.0 315.052216 49583.0 317.03299 14090.0 318.040131 7964.0 320.080231 2984554.0 320.58194 468740.0 321.070953 97544.0 321.57196 15205.0 322.582001 103703.0 323.020142 6876.0 323.086029 22950.0 323.572388 43212.0 325.036499 30271.0 327.052032 58406.0 327.087799 416983.0 328.023193 36473.0 328.093811 798456.0 329.085449 853159.0 329.586914 143099.0 331.04776 25391.0 331.588013 547682.0 332.09021 107110.0 339.053772 16227.0 340.593323 44541.0 341.033844 52497.0 341.103485 78532.0 341.606201 15163.0 342.040802 8287.0 343.050507 176160.0 343.117523 1915281.0 343.595306 14657.0 344.056061 13265.0 345.064514 34484.0 346.033386 6059.0 352.610748 5472.0 355.049286 74951.0 357.06369 118861.0 359.041473 24923.0 360.051025 4931.0 361.059052 82667.0 362.061829 7081.0 366.06308 5941.0 373.059052 58219.0 375.074768 43484.0 475.102722 8557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115284 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetramethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3 INCHIAUX=IEWBNRYNNVFPME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115284 SCANS=12850 53.969238 18257.0 56.7659 18829.0 58.091949 19540.0 61.234348 18278.0 62.16407 18087.0 68.355797 20494.0 74.080627 20109.0 92.376022 20126.0 101.74942 18457.0 131.358658 23832.0 158.170135 22239.0 160.280685 18869.0 187.750183 25495.0 192.621338 20058.0 203.092636 22923.0 211.99855 30834.0 350.075714 2011095.0 365.099274 25983578.0 366.903931 23489.0 383.110809 253816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115285 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetramethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3 INCHIAUX=IEWBNRYNNVFPME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115285 SCANS=12851 54.970531 2476.0 60.840031 2086.0 63.690498 2271.0 64.959198 2021.0 66.116592 2149.0 66.759644 2952.0 69.377502 2034.0 92.363678 2912.0 119.989799 2341.0 158.828354 2097.0 262.832397 2440.0 276.269257 2401.0 296.082062 2240.0 350.075348 32910.0 365.099274 412733.0 383.108185 3364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115286 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetramethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1 INCHI=InChI=1S/C19H18O6/c1-21-12-6-8-14-13(10-12)17(20)19(24-4)18(25-14)11-5-7-15(22-2)16(9-11)23-3/h5-10H,1-4H3 INCHIAUX=IEWBNRYNNVFPME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115286 SCANS=12852 50.4505 2710.0 51.64719 2861.0 51.877449 3205.0 61.73597 2925.0 64.366013 2768.0 70.651688 2841.0 73.93808 3431.0 92.358719 2864.0 95.049408 4687.0 105.033562 6086.0 107.049263 9958.0 121.028481 96578.0 123.043762 6922.0 125.059464 6300.0 131.049469 5650.0 133.028366 3760.0 135.044083 139081.0 149.023193 22882.0 151.039001 64612.0 162.891907 2696.0 163.038925 38181.0 165.055008 16181.0 178.062256 11573.0 180.380478 2966.0 181.048981 3456.0 183.080307 4734.0 197.059296 3566.0 198.066788 4133.0 201.090302 4248.0 211.075882 22051.0 214.062973 6900.0 215.094223 3405.0 224.047531 4437.0 225.053848 3725.0 226.062592 5460.0 229.085831 31074.0 230.592102 2794.0 239.070084 42018.0 240.042038 3859.0 240.231323 3142.0 241.086014 24411.0 242.05748 85738.0 243.063843 5207.0 245.045395 4819.0 252.041519 5794.0 253.048264 6643.0 254.055893 11497.0 255.064819 5742.0 256.072968 17591.0 257.080536 119701.0 267.06485 112474.0 268.071899 4071.0 269.0495 5100.0 269.080902 83773.0 270.051941 84972.0 271.060425 13091.0 281.044495 60588.0 281.08136 27064.0 282.052094 59340.0 282.088562 27480.0 283.059998 119276.0 284.067505 36102.0 285.075592 811678.0 295.059814 32909.0 297.075348 140194.0 297.112457 5968.0 298.046936 38276.0 299.054993 20101.0 299.091461 92354.0 300.062561 21027.0 300.098969 28290.0 309.07428 5574.0 311.053406 24586.0 311.090118 3590.0 312.062317 65582.0 313.070312 667522.0 314.077667 44668.0 327.050323 6403.0 327.085815 483458.0 328.093811 500682.0 343.117371 2218680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115287 PEPMASS=268.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxyethyl)methylamino]-1,3,9-trimethyl-1,3-dihydropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CCO)c1nc2c(=O)n(C)c(=O)n(C)c2n1C INCHI=InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-7-8(14(10)2)15(3)11(19)16(4)9(7)18/h17H,5-6H2,1-4H3 INCHIAUX=QKADZAXCSWVQKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115287 SCANS=12853 56.049969 103398.0 57.045078 56741.0 58.065578 215696.0 58.068878 7204.0 68.03772 5389.0 68.049927 69505.0 68.253677 3957.0 69.045113 26780.0 70.065407 20599.0 71.060799 23795.0 74.060226 19131.0 76.076019 5061.0 81.044907 77613.0 82.029114 5650.0 82.052757 30274.0 82.064972 7912.0 83.024406 8808.0 83.060593 928260.0 85.039642 5162.0 86.060204 607137.0 87.055412 4496.0 88.075691 37122.0 94.039917 36991.0 95.060303 20147.0 96.055557 125818.0 97.063339 7810.0 97.075974 152499.0 98.04744 8825.0 98.059982 8498.0 98.071411 35198.0 99.091507 17734.0 100.075539 52117.0 101.070869 271382.0 107.059921 6593.0 108.055496 111051.0 109.03965 18320.0 109.063492 44156.0 109.075996 127860.0 110.071281 51194.0 110.083893 31368.0 111.055222 214089.0 111.079239 20151.0 112.086891 49178.0 113.033989 6769.0 113.070541 9003.0 120.054909 5228.0 121.063057 5604.0 122.059036 36256.0 122.070686 37074.0 123.066353 151334.0 124.05072 10952.0 124.086807 1048788.0 125.058258 17606.0 125.070686 16862.0 125.080887 6242.0 126.06617 28587.0 127.050217 20583.0 127.086357 190571.0 134.070572 6518.0 135.066452 18897.0 136.0504 28702.0 136.086792 115933.0 137.046219 11425.0 137.058273 58877.0 137.070786 24865.0 137.081879 146935.0 137.094025 7808.0 138.065704 48361.0 138.090149 104059.0 138.102371 6454.0 139.073242 5759.0 139.097687 217060.0 140.082031 5397.0 140.105545 28634.0 141.053131 65870.0 141.064835 7578.0 142.060654 10928.0 142.097168 54717.0 149.058441 6419.0 149.081955 31759.0 150.066528 44763.0 150.0896 50866.0 151.061401 91449.0 151.073608 12302.0 151.096695 4797.0 152.045746 99568.0 152.068954 122847.0 152.081787 104217.0 152.105331 28691.0 153.113327 112130.0 154.061371 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289210.0 226.068207 5007.0 234.098068 125504.0 235.105957 811047.0 236.112976 45720.0 237.1185 15758.0 238.129547 8902.0 250.129349 1018229.0 253.116455 781278.0 255.095627 23131.0 266.981506 5366.0 267.01239 22009.0 268.139893 13895030.0 269.276184 9633.0 269.306152 5819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115288 PEPMASS=267.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxyethyl)methylamino]-1,3,9-trimethyl-1,3-dihydropurine-2,6-dione CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CCO)c1nc2c(=O)n(C)c(=O)n(C)c2n1C INCHI=InChI=1S/C11H17N5O3/c1-13(5-6-17)10-12-7-8(14(10)2)15(3)11(19)16(4)9(7)18/h17H,5-6H2,1-4H3 INCHIAUX=QKADZAXCSWVQKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115288 SCANS=12854 58.06567 3362.0 69.04493 3170.0 83.060677 5177.0 95.060532 16249.0 108.055656 3638.0 110.071449 10910.0 122.071243 695576.0 123.066818 11944.0 129.317093 2907.0 136.050232 3890.0 137.082382 16147.0 138.066055 13741.0 140.081726 4516.0 141.053497 3106.0 149.082794 3088.0 150.065781 5619.0 151.061417 5451.0 151.074066 35718.0 151.097397 59649.0 152.045639 10716.0 165.077393 12427.0 166.084732 27761.0 167.092392 2628.0 168.098724 2626.0 177.076736 4247.0 177.10202 10637.0 179.09256 301468.0 181.072586 12152.0 182.080185 3100.0 192.124878 6425.0 192.911255 5710.0 193.071854 191928.0 194.079987 18225.0 195.08757 106682.0 197.385895 3413.0 206.079834 19872.0 207.087891 74137.0 208.095963 1025036.0 210.921661 4729.0 220.907501 5034.0 221.090378 52459.0 222.079712 3763.0 222.098389 177181.0 223.106216 310162.0 234.097885 33968.0 236.113907 908156.0 237.12178 148140.0 248.114914 5661.0 249.123444 19024.0 250.130173 18818.0 252.109146 18427.0 254.124786 11054.0 266.123688 5644.0 267.132324 1123983.0 268.141846 5341.0 269.11203 24339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115289 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=noscapine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115289 SCANS=12855 62.123329 4613.0 62.74789 5612.0 65.039101 9666.0 69.441833 4498.0 73.622658 7048.0 73.947693 5748.0 75.971931 4378.0 78.751488 4969.0 79.054703 21112.0 84.376694 5220.0 91.054321 262349.0 91.060638 11532.0 92.372063 7389.0 93.069763 66496.0 94.065331 9051.0 95.049263 25911.0 103.05407 57648.0 105.033836 7184.0 105.069794 25924.0 106.041473 21570.0 106.064949 7844.0 107.049026 13192.0 109.028137 10076.0 109.065277 5356.0 115.054222 9147.0 118.066132 7377.0 119.048943 93633.0 121.064697 424561.0 121.08905 7661.0 130.041595 11771.0 131.049072 48890.0 131.059341 7789.0 132.057144 24586.0 132.080231 5270.0 133.064468 47175.0 134.036346 50446.0 135.043839 35421.0 136.051971 27797.0 137.059616 10819.0 145.064728 7586.0 146.036072 11661.0 146.06076 10119.0 147.044693 11189.0 147.06813 13127.0 148.052612 6488.0 148.075821 51208.0 149.023651 9407.0 149.059357 119839.0 149.082962 9460.0 149.139618 4910.0 150.031601 10193.0 151.039536 10089.0 151.074966 45684.0 153.069717 7685.0 158.036469 13092.0 159.042969 8118.0 159.0672 7476.0 160.051865 52357.0 160.074966 11913.0 161.046036 5275.0 161.058777 44973.0 162.030441 9852.0 162.054733 22381.0 162.090988 57341.0 163.040085 41208.0 164.047379 60514.0 165.054794 174455.0 165.069443 35205.0 166.076736 6293.0 167.070343 12456.0 174.03154 27376.0 174.053909 39604.0 175.038071 11627.0 175.061249 38727.0 175.076401 12737.0 176.046814 37012.0 176.071823 60776.0 177.054474 117733.0 177.077942 24332.0 178.061829 9404.0 178.077682 42905.0 179.033279 26655.0 179.070023 858714.0 180.041916 7994.0 181.065598 51134.0 183.081192 8416.0 188.046677 90738.0 188.070419 34469.0 189.054657 96010.0 189.072189 21813.0 190.062759 16266.0 190.085037 47556.0 191.054169 128700.0 191.071457 60647.0 191.086655 20853.0 192.061325 9741.0 193.049011 151257.0 193.06572 16248.0 194.072433 54125.0 195.081345 48664.0 196.051468 7001.0 196.087112 9792.0 197.060074 5467.0 202.077301 9529.0 203.056564 128558.0 204.042587 9825.0 204.065582 285545.0 205.073196 4708396.0 206.081024 1516676.0 207.061737 6337.0 207.080948 57158.0 208.051544 7530.0 208.088364 30330.0 208.404236 15779.0 208.427597 10004.0 209.059723 92311.0 209.095764 36228.0 210.068207 23862.0 211.075043 42867.0 216.065979 19922.0 217.067184 25759.0 218.081085 270868.0 219.045883 6238.0 219.088791 196588.0 220.096497 16345223.0 221.059036 126634.0 221.09433 38637.0 222.067688 81737.0 223.074509 136290.0 224.08287 86233.0 225.056244 11196.0 225.089813 25325.0 226.100006 7936.0 227.071442 9508.0 231.080414 23704.0 232.052338 32766.0 232.095413 6868.0 233.05864 179280.0 234.067276 265432.0 235.038788 12145.0 235.074585 213852.0 236.047211 23172.0 236.083298 95650.0 237.053909 258142.0 237.090591 73103.0 238.062454 31554.0 238.099106 30741.0 239.069855 93771.0 239.103424 37303.0 240.077087 8982.0 241.084076 8315.0 244.05246 12984.0 245.058411 37353.0 246.06694 129497.0 247.039688 35325.0 247.07515 147744.0 248.049088 70473.0 248.088593 140548.0 249.054382 373910.0 249.09024 139069.0 250.061752 155187.0 251.069534 349897.0 251.09819 10227.0 252.045593 10061.0 252.077347 244671.0 253.054321 10399.0 253.085617 65286.0 254.064514 8803.0 254.092987 51247.0 255.064713 40133.0 255.096115 6210.0 256.074554 8155.0 257.058594 9723.0 258.065491 10193.0 259.042206 8623.0 259.075562 24363.0 260.047668 37376.0 261.054382 201473.0 261.085114 11824.0 262.061829 389867.0 263.06958 499507.0 264.044342 21328.0 264.07724 364703.0 265.049225 559796.0 265.085052 224242.0 266.056915 72547.0 266.092773 56890.0 267.064667 170172.0 267.10083 143780.0 268.069305 19267.0 269.047699 8831.0 269.080414 38687.0 269.115601 21884.0 270.088898 7767.0 273.054016 19014.0 274.06192 127203.0 275.036407 11376.0 275.069214 147924.0 276.042023 49742.0 276.077606 160611.0 277.049042 277285.0 277.08548 211382.0 278.056885 151995.0 278.092255 41086.0 279.06488 448940.0 279.099609 52202.0 280.072205 1309843.0 281.045715 18983.0 281.08017 305711.0 281.113403 15182.0 282.054108 12344.0 282.087189 67893.0 283.059753 59553.0 283.09549 11169.0 285.075989 12669.0 287.067627 11374.0 288.075073 6757.0 289.048492 173575.0 289.081543 13373.0 290.056061 158201.0 290.086395 12579.0 291.064392 341556.0 292.03717 20677.0 292.071381 240573.0 292.104401 11040.0 293.043823 168537.0 293.08017 280075.0 294.051147 48374.0 294.087555 102182.0 295.059326 451032.0 295.09613 863870.0 296.067627 35183.0 296.104462 39434.0 297.075165 99524.0 297.111603 33342.0 298.083984 32705.0 301.050751 9378.0 302.055695 69130.0 303.063477 95402.0 304.036804 7325.0 304.071259 107560.0 305.043488 94975.0 305.080109 271815.0 306.051636 422589.0 306.086487 36866.0 307.059387 979875.0 307.095276 115693.0 308.065918 223647.0 308.102356 41330.0 309.074554 453058.0 310.082031 468101.0 311.055084 9512.0 311.090881 21162.0 312.098389 73791.0 313.070251 17862.0 313.104919 18581.0 317.041443 42568.0 319.058563 326319.0 320.062256 122694.0 321.038116 10981.0 321.074799 249944.0 322.039001 10994.0 322.082245 485697.0 323.053192 247098.0 323.090576 929816.0 324.058685 12391.0 324.097229 169793.0 325.069092 51535.0 325.106598 375803.0 326.076935 7952.0 327.123108 25961.0 331.060242 8028.0 332.065338 76664.0 333.074677 28496.0 334.044312 54549.0 334.082275 205520.0 335.05426 188059.0 335.091156 48689.0 336.05423 9166.0 336.092529 25904.0 337.067841 288891.0 338.072968 243927.0 339.125366 10197.0 340.093109 10471.0 341.101166 9716.0 348.084869 30666.0 349.070587 34910.0 350.075378 301677.0 351.074341 87696.0 352.092621 61462.0 352.116791 75537.0 353.101013 1170085.0 354.13028 21067.0 355.117401 23142.0 362.101044 35359.0 363.109833 9074.0 364.118622 8478.0 365.101105 426696.0 366.096497 274371.0 367.117828 6725.0 371.11322 48894.0 378.13324 23645.0 380.112335 31267.0 381.118286 74183.0 383.108765 61511.0 396.144653 147187.0 399.126862 7345.0 414.153717 11260482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115290 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=noscapine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115290 SCANS=12856 54.63633 3988.0 58.065571 4107.0 74.255432 3695.0 79.054581 7453.0 91.054413 131741.0 93.069801 36304.0 93.096977 4593.0 95.048897 10086.0 103.053871 31008.0 104.285889 4966.0 105.069641 7770.0 107.049026 8238.0 109.029083 5319.0 118.065529 6322.0 119.048988 46120.0 121.06469 224845.0 130.042007 5206.0 131.048874 21570.0 132.05719 10328.0 133.028564 5199.0 133.064819 18072.0 134.036194 30934.0 134.061142 5247.0 135.0439 19435.0 136.05188 8918.0 137.059418 7520.0 146.036591 6351.0 146.060806 5397.0 147.044632 6607.0 148.07576 24318.0 149.059647 58542.0 151.03952 5974.0 151.075455 23645.0 154.803085 5065.0 158.036148 7518.0 160.051758 30093.0 160.075287 4804.0 161.05957 25136.0 162.054749 7607.0 162.091553 25030.0 163.039474 35117.0 163.076675 4425.0 164.046799 46455.0 165.05513 84123.0 165.069199 13118.0 167.07045 6137.0 174.031372 8969.0 174.054916 26901.0 175.062592 25578.0 175.07692 8445.0 176.046524 22174.0 176.070648 27837.0 177.054352 62051.0 177.071198 7020.0 177.078812 5630.0 178.06163 8997.0 178.07782 32762.0 179.070023 487472.0 180.041428 5148.0 181.065659 31532.0 188.046524 50162.0 188.070145 21425.0 189.054092 39105.0 189.070251 7320.0 190.063034 8163.0 190.084793 30057.0 191.054504 69566.0 191.072281 25092.0 191.087967 9221.0 192.061386 7617.0 193.048813 81524.0 193.06456 12746.0 194.071365 29280.0 195.08075 19340.0 197.061218 5823.0 203.056503 64695.0 204.065353 151670.0 205.073212 2582709.0 206.0811 803424.0 207.081772 36209.0 208.088715 19374.0 209.059174 32014.0 209.09549 25976.0 211.075027 23115.0 216.065338 7284.0 217.067108 10570.0 218.08107 146221.0 219.08873 109288.0 219.255859 4978.0 220.096527 9150045.0 221.058899 65495.0 221.096436 18845.0 222.067413 36417.0 223.07486 72717.0 224.083328 58898.0 225.0905 9745.0 226.098618 5127.0 231.080109 5852.0 232.051407 22359.0 233.058777 85162.0 234.067078 142682.0 235.038574 4640.0 235.049698 6968.0 235.074783 111319.0 236.047501 9362.0 236.082535 46547.0 237.054108 141400.0 237.091949 47877.0 238.062103 19899.0 238.099548 5619.0 239.069427 54892.0 239.10527 19942.0 240.076172 7755.0 245.059525 21475.0 246.06691 66413.0 247.043549 8299.0 247.075104 77412.0 248.048965 39790.0 248.08754 72187.0 249.054199 201209.0 249.090057 64091.0 250.06218 92740.0 251.069595 209464.0 251.10025 8214.0 252.077484 135785.0 253.085632 39993.0 254.093262 24329.0 255.063995 20816.0 259.074921 6650.0 260.046143 25313.0 261.054138 128575.0 262.061829 202490.0 263.06955 249327.0 264.045105 13100.0 264.077362 186218.0 264.107605 9397.0 265.049164 329804.0 265.085052 130608.0 266.056732 19066.0 266.093079 33945.0 267.065033 86935.0 267.100922 88936.0 268.070892 5414.0 269.083496 10880.0 269.117401 19707.0 274.062225 68520.0 275.069366 103379.0 276.041443 22340.0 276.077393 72165.0 277.049103 159464.0 277.085419 123253.0 278.058044 84773.0 278.091919 20067.0 279.065033 280060.0 279.100006 35309.0 280.072357 752859.0 281.045868 8937.0 281.079865 170570.0 281.114471 9886.0 282.055389 6158.0 282.088562 26384.0 283.058075 32745.0 284.071198 5883.0 285.07605 7101.0 289.0495 92099.0 289.083679 10956.0 290.055969 98272.0 290.089355 6801.0 291.064178 198292.0 291.099945 8069.0 292.071259 137251.0 292.103943 7366.0 293.043549 91376.0 293.08017 166818.0 294.050568 19571.0 294.086853 73868.0 295.059387 250837.0 295.096039 483867.0 296.06778 19728.0 296.103882 25305.0 297.075348 60101.0 297.11145 17348.0 298.08316 17068.0 302.054779 41056.0 303.06427 57122.0 304.072052 51582.0 305.043152 51204.0 305.080292 145683.0 306.051971 233736.0 306.088135 31515.0 307.059357 560748.0 307.094666 46044.0 308.065948 131834.0 308.101501 22159.0 309.074677 261776.0 310.042511 9176.0 310.082062 260041.0 311.089966 16075.0 312.098938 44910.0 313.106079 7756.0 317.042847 38050.0 319.058716 182567.0 320.062531 55778.0 321.037659 9687.0 321.074829 130969.0 322.082581 252096.0 323.05304 145047.0 323.090546 528946.0 324.059631 8675.0 324.097565 91039.0 325.068817 25302.0 325.106537 194283.0 326.074585 6506.0 327.12146 7086.0 332.065002 43554.0 333.072113 19648.0 334.044403 42823.0 334.08313 98242.0 335.054077 107203.0 335.091522 23433.0 336.092773 8801.0 337.067505 171504.0 338.072632 116251.0 339.124359 7937.0 348.086212 20602.0 349.07019 21912.0 350.0755 156449.0 351.073334 57264.0 352.092163 38992.0 352.117737 35234.0 353.101166 663723.0 355.116241 9560.0 362.101593 10217.0 363.108734 7116.0 365.101166 200767.0 366.0961 168566.0 371.112488 23509.0 378.132507 10855.0 380.111908 9199.0 381.11969 34303.0 383.110565 30900.0 396.143616 96172.0 414.153778 6185787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115291 PEPMASS=436.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=noscapine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115291 SCANS=12857 73.955254 3205.0 76.10228 3199.0 106.065376 3883.0 106.367401 4183.0 120.081757 4036.0 144.798721 4417.0 147.068512 3608.0 148.075668 15057.0 158.036163 5189.0 159.068039 4431.0 162.091415 19360.0 175.062592 16227.0 176.046188 7431.0 176.070282 8032.0 177.053757 26115.0 177.078125 6383.0 179.070587 17831.0 188.046432 43431.0 188.067215 4794.0 190.086578 7319.0 191.070801 5380.0 193.072922 3863.0 204.066513 24602.0 205.073257 2349374.0 217.047256 44178.0 219.255661 6154.0 220.096603 8010332.0 254.632187 3440.0 289.067993 3904.0 303.085785 4386.0 317.064331 23336.0 332.089142 5891.0 346.104065 8342.0 347.111603 4254.0 376.079285 13906.0 391.104095 24654.0 404.111877 4141.0 406.12561 377058.0 436.135925 533241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115292 PEPMASS=436.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=noscapine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-MSOLQXFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115292 SCANS=12858 55.92363 2943.0 60.384281 2755.0 82.397423 3874.0 89.80249 2517.0 104.282013 3974.0 118.114197 2969.0 132.304703 3088.0 148.075897 5161.0 162.091812 6796.0 174.032181 3482.0 175.063812 10828.0 176.046494 3604.0 177.054214 12036.0 177.078094 3506.0 179.069519 3432.0 188.046921 15734.0 189.102081 2565.0 190.086792 4055.0 191.071655 3733.0 204.06485 16032.0 205.073212 1046666.0 217.046814 21976.0 219.255829 4471.0 220.096603 3377380.0 220.943619 4300.0 269.299103 2998.0 317.063934 10732.0 346.10498 4286.0 347.110992 3814.0 376.078705 6142.0 391.101593 5067.0 406.078918 4202.0 406.125305 172564.0 436.135681 229476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115293 PEPMASS=428.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1512936 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3CCC4(O)C(CC5C4CC(=O)C4CC(=O)CCC45C)C3CN2C1 INCHI=InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 INCHIAUX=QIIPLDGFOSWORQ-VZORCSEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115293 SCANS=12859 50.2029 4246.0 54.485809 4580.0 55.05463 66261.0 56.049839 49307.0 58.065411 20442.0 65.038689 4438.0 67.051163 4947.0 67.054619 110592.0 69.066193 8011.0 69.070236 139364.0 70.065407 70775.0 72.081512 4884.0 79.054443 104578.0 80.049492 6237.0 81.03331 5427.0 81.070053 325393.0 82.0653 8984.0 83.049103 12152.0 83.085663 21146.0 84.080963 67020.0 85.064529 5648.0 86.096649 5035.0 91.054207 110652.0 91.814163 4409.0 93.069962 171209.0 95.048943 23446.0 95.085564 118114.0 96.080627 10364.0 97.064667 11935.0 98.09639 658045.0 99.043793 4691.0 103.054466 5167.0 105.069847 151165.0 109.064331 39015.0 109.101227 71843.0 110.096298 21610.0 111.08033 24199.0 111.104431 6176.0 112.111908 419170.0 117.069633 38022.0 118.652031 5398.0 119.085472 115617.0 121.064636 24644.0 121.101242 71028.0 123.043831 31251.0 123.080147 22826.0 123.116531 7392.0 124.112 33008.0 125.118874 18113.0 126.127632 159397.0 127.075562 6853.0 128.143616 5141.0 129.069626 27469.0 131.085403 101522.0 133.10112 117655.0 135.080154 22800.0 135.116425 25156.0 136.207458 6608.0 137.060059 38027.0 137.096329 9543.0 138.127899 11100.0 141.069809 8780.0 143.085434 72347.0 145.064011 9501.0 145.100906 132174.0 147.079971 21957.0 147.116547 99872.0 149.095169 35884.0 149.131622 5112.0 152.822372 4464.0 155.085419 23857.0 157.101227 52790.0 159.080048 26034.0 159.116562 55337.0 161.095535 38009.0 161.132385 11368.0 163.110489 5719.0 164.142395 15501.0 167.083771 6693.0 169.101166 26753.0 171.079849 6872.0 171.116486 47009.0 173.095734 38066.0 173.132614 37740.0 175.111115 21303.0 175.147202 6549.0 177.090988 24190.0 178.15831 32865.0 179.085632 5814.0 181.100555 8303.0 183.116623 36497.0 185.095673 8050.0 185.132416 33430.0 187.111282 22018.0 187.14856 17172.0 189.090561 8267.0 191.106628 7887.0 193.100571 6996.0 195.115967 23846.0 197.099045 6041.0 197.131119 36451.0 199.112167 23018.0 199.148071 11327.0 201.126114 23397.0 207.118546 9373.0 209.132324 30693.0 211.111069 11373.0 211.148605 23769.0 213.126892 22274.0 215.14325 6116.0 221.131256 7456.0 223.147324 16746.0 225.126556 10404.0 225.163834 19175.0 227.141876 21350.0 229.121811 9920.0 229.156113 7946.0 231.133667 7011.0 235.149628 7228.0 241.157196 7973.0 253.157791 24189.0 267.170074 8392.0 271.170166 11388.0 276.230621 6127.0 285.181641 6195.0 398.305786 36976.0 400.323456 20663.0 408.28952 27338.0 410.304718 589493.0 426.009766 39191.0 426.300842 10602.0 428.315063 34696980.0 430.634216 40988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115294 PEPMASS=472.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1512936 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3CCC4(O)C(CC5C4CC(=O)C4CC(=O)CCC45C)C3CN2C1 INCHI=InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 INCHIAUX=QIIPLDGFOSWORQ-VZORCSEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115294 SCANS=12860 60.366879 2189.0 63.008369 2486.0 66.756607 2997.0 73.969063 2776.0 76.259491 2458.0 77.294907 2067.0 82.41658 2500.0 93.247108 2687.0 100.282463 2313.0 118.26281 2352.0 136.236176 2661.0 143.878815 2857.0 158.002014 3040.0 213.256622 2626.0 399.041901 2742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115295 PEPMASS=427.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1512936 CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3CCC4(O)C(CC5C4CC(=O)C4CC(=O)CCC45C)C3CN2C1 INCHI=InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 INCHIAUX=QIIPLDGFOSWORQ-VZORCSEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115295 SCANS=12861 60.962929 3536.0 61.912651 2887.0 62.66647 2928.0 81.070122 4734.0 82.40184 3350.0 92.378166 3550.0 95.085503 3457.0 98.096352 14525.0 99.099937 4691.0 104.29081 3190.0 111.104141 3073.0 112.111938 13106.0 115.672089 2654.0 118.655548 3100.0 166.15918 4047.0 186.891144 3005.0 234.219284 3994.0 235.224625 10948.0 367.280243 3403.0 383.279236 6946.0 395.278595 11531.0 399.271362 16913.0 409.291534 25762.0 411.270874 48843.0 412.278534 55408.0 425.283295 3540.0 427.302826 3536823.0 428.315308 12428.0 645.37793 3567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115296 PEPMASS=462.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1512936 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3CCC4(O)C(CC5C4CC(=O)C4CC(=O)CCC45C)C3CN2C1 INCHI=InChI=1S/C27H41NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-16,18-24,31H,4-14H2,1-3H3/t15-,16-,18-,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1 INCHIAUX=QIIPLDGFOSWORQ-VZORCSEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115296 SCANS=12862 50.021461 2448.0 55.258739 2232.0 64.736198 2454.0 65.49791 2801.0 79.177933 2410.0 92.39415 2996.0 104.304337 3019.0 118.67469 3186.0 122.690063 2541.0 157.997787 3089.0 251.774368 2310.0 309.035889 2799.0 328.996429 2520.0 342.613922 2461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115297 PEPMASS=310.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-methoxycyclohexyl)[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC2CCCCC2OC)cc(OC)c1OC INCHI=InChI=1S/C17H27NO4/c1-19-14-8-6-5-7-13(14)18-11-12-9-15(20-2)17(22-4)16(10-12)21-3/h9-10,13-14,18H,5-8,11H2,1-4H3 INCHIAUX=CNRAIZKPBXFGHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115297 SCANS=12863 65.039177 6840.0 66.047363 4217.0 67.054779 6429.0 68.268021 2773.0 68.997757 7700.0 78.046753 26902.0 79.054626 40983.0 80.062592 3919.0 81.033813 15911.0 84.960716 4049.0 89.038918 7506.0 90.046768 5664.0 91.054451 102869.0 92.0625 15259.0 92.372253 4391.0 93.033546 6432.0 93.070152 7954.0 95.049393 47881.0 97.028473 3691.0 104.279633 3546.0 105.033653 5780.0 106.041359 37790.0 107.049171 80875.0 108.057007 36122.0 109.064827 56162.0 110.072884 13248.0 118.041656 5924.0 120.057289 21504.0 121.028862 6600.0 121.065063 40411.0 122.036949 7813.0 122.072769 7054.0 123.044182 103207.0 123.081123 11820.0 124.051224 4069.0 134.03566 4597.0 135.044067 26348.0 136.051804 57704.0 137.05983 323264.0 138.031296 6795.0 138.055496 5930.0 138.067688 229822.0 148.052002 1453238.0 149.059586 39818.0 151.039108 131829.0 151.075897 5489.0 154.712814 2899.0 159.871613 3180.0 165.054794 44828.0 166.062546 81009.0 167.033859 5217.0 176.876968 3081.0 180.458252 6212.0 181.086044 9313254.0 181.718246 5581.0 197.228302 3820.0 263.905579 4400.0 286.925201 5053.0 310.106964 7148.0 310.20163 84010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115298 PEPMASS=332.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-methoxycyclohexyl)[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC2CCCCC2OC)cc(OC)c1OC INCHI=InChI=1S/C17H27NO4/c1-19-14-8-6-5-7-13(14)18-11-12-9-15(20-2)17(22-4)16(10-12)21-3/h9-10,13-14,18H,5-8,11H2,1-4H3 INCHIAUX=CNRAIZKPBXFGHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115298 SCANS=12864 68.382874 2183.0 82.388321 2579.0 84.959702 4129.0 92.369583 2127.0 95.851936 1984.0 218.868301 4053.0 332.183197 412510.0 350.194946 2730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115299 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,4,5-TRIMETHOXYBENZALDEHYDE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=O INCHI=InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 INCHIAUX=IAJBQAYHSQIQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115299 SCANS=12865 53.039101 5366.0 55.01849 3152.0 56.965302 4972.0 65.039001 15180.0 66.046822 13247.0 67.05455 6618.0 68.026077 3652.0 78.0467 7194.0 79.054527 53846.0 81.070282 28791.0 83.049316 13112.0 84.960358 3696.0 91.055077 3460.0 93.033539 24968.0 94.041718 22399.0 95.049263 83572.0 96.057083 56407.0 97.028816 3930.0 97.064873 19402.0 104.297768 3463.0 105.033203 6664.0 107.012833 4393.0 107.049141 4039.0 108.057121 39330.0 109.028603 16334.0 109.056503 3647.0 109.064934 116035.0 111.044098 185256.0 111.08065 25746.0 121.028976 6415.0 122.03627 56175.0 122.96785 3134.0 123.044052 464674.0 124.052002 105254.0 125.059799 84906.0 126.06752 88600.0 135.043808 3878.0 137.060486 21208.0 138.067612 2228457.0 139.039032 565042.0 139.04866 8609.0 139.075302 277008.0 150.969513 3733.0 152.046097 3410.0 153.055176 56285.0 154.062454 1464550.0 155.070007 12423.0 165.067749 3275.0 167.033951 472531.0 167.070129 260698.0 167.086868 7160.0 168.077988 19358.0 169.085938 1446199.0 182.057434 276773.0 195.065399 11035.0 197.080841 1548937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115300 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,4,5-TRIMETHOXYBENZALDEHYDE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=O INCHI=InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 INCHIAUX=IAJBQAYHSQIQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115300 SCANS=12866 51.811069 2792.0 53.03907 5573.0 56.96534 4153.0 62.715481 2837.0 65.039017 13238.0 65.182259 2680.0 66.046944 4487.0 67.05471 14111.0 68.997597 3051.0 71.049347 4800.0 78.046783 5844.0 79.054527 43242.0 81.070374 23150.0 83.04924 10424.0 91.054543 3969.0 93.033653 18137.0 94.041473 16108.0 95.049263 63298.0 95.085373 4137.0 96.057007 40289.0 97.064934 16692.0 98.036598 3111.0 105.032837 3594.0 105.069763 2621.0 107.012688 4969.0 107.048943 3853.0 108.05677 26137.0 109.028374 11359.0 109.064667 90155.0 111.044083 142716.0 111.080544 14315.0 121.028038 6687.0 122.036041 48290.0 123.044006 356579.0 124.051964 88151.0 125.059631 67777.0 126.067398 67038.0 135.044006 4719.0 136.203018 2938.0 137.059906 15793.0 138.067612 1701919.0 139.039017 427664.0 139.075317 220315.0 150.96637 2979.0 153.054779 32815.0 154.062439 1126830.0 155.070206 5165.0 167.033981 329191.0 167.070038 197673.0 168.078217 16652.0 169.085907 1187854.0 182.057327 181291.0 185.389267 2987.0 195.065826 4893.0 197.080795 1279076.0 211.766663 2951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115301 PEPMASS=196.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,4,5-TRIMETHOXYBENZALDEHYDE CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=O INCHI=InChI=1S/C10H12O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-6H,1-3H3 INCHIAUX=IAJBQAYHSQIQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115301 SCANS=12867 51.94043 14745.0 53.039028 18824.0 55.018299 4646.0 65.039047 26780.0 66.046753 6358.0 66.094841 2303.0 67.054703 23431.0 67.935272 4954.0 68.997437 11050.0 69.033813 4369.0 72.937553 14441.0 75.687759 2517.0 79.054527 84824.0 81.033836 14606.0 82.402473 3047.0 82.665077 2747.0 83.049248 4117.0 83.929993 6074.0 84.937553 4706.0 88.914864 2687.0 90.046341 4810.0 90.947906 3136.0 91.054367 27614.0 92.026031 4180.0 93.033798 32390.0 93.070007 2668.0 94.041527 11911.0 95.012947 3611.0 95.049217 22333.0 97.064781 27761.0 101.940872 4000.0 102.046494 5115.0 102.94796 6045.0 105.033791 3178.0 107.049118 162416.0 107.057343 5690.0 108.056976 17348.0 108.064934 2632.0 109.02845 223368.0 109.065041 19385.0 110.036217 69809.0 111.044167 67763.0 113.963669 20833.0 115.612297 2719.0 117.935249 4943.0 118.943283 13255.0 119.049408 5413.0 119.950783 10113.0 120.020393 10343.0 121.02858 19198.0 121.064369 24321.0 123.007294 3323.0 123.044006 37033.0 124.051964 46469.0 125.023262 17751.0 125.059753 172525.0 125.964233 15064.0 127.038979 50000.0 131.950882 13931.0 131.973785 9251.0 134.928101 2477.0 135.043991 211651.0 136.05217 23668.0 137.023514 5684.0 137.05986 3769.0 138.030914 11838.0 138.067459 35260.0 139.039047 46211.0 139.075333 316172.0 140.047104 3102.0 140.951309 15131.0 143.975037 3635.0 148.051407 13178.0 149.059296 4592.0 149.9617 19590.0 150.06752 628720.0 151.03894 20736.0 151.075302 117997.0 152.818436 2483.0 153.040421 6029.0 153.054596 180156.0 154.062531 28061.0 155.974533 4001.0 163.050705 6456.0 165.054596 97034.0 167.033997 84575.0 167.070145 157889.0 169.085831 32963.0 172.977753 19716.0 178.062363 116566.0 179.070175 207673.0 180.081848 2576.0 181.049438 559031.0 182.05777 3339.0 195.065247 94999.0 196.072906 465723.0 197.080627 31737.0 198.052124 3413.0 210.051956 4086.0 213.093475 3357.0 219.996658 2429.0 226.437546 2505.0 317.070709 2867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115302 PEPMASS=214.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(3-chlorophenyl)-2-[(methylethyl)amino]ethan-1-ol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)NCC(O)c1cccc(Cl)c1 INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=WPRYXHDMUFXECU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115302 SCANS=12868 53.00275 147836.0 57.04961 85327.0 58.065559 127249.0 65.03878 88240.0 90.724953 86609.0 91.054253 8405727.0 102.046219 477905.0 109.0644 120930.0 117.056992 1176923.0 118.064957 49476092.0 118.65403 101619.0 119.072792 78653976.0 125.01532 137029.0 126.634308 92855.0 127.030678 1359004.0 137.014877 1287429.0 139.029739 111172.0 144.093491 108378.0 154.041519 172840176.0 179.06134 141906.0 196.088409 107775680.0 200.883698 105199.0 214.098907 45575740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115303 PEPMASS=196.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(3-chlorophenyl)-2-[(methylethyl)amino]ethan-1-ol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)NCC(O)c1cccc(Cl)c1 INCHI=InChI=1S/C11H16ClNO/c1-8(2)13-7-11(14)9-4-3-5-10(12)6-9/h3-6,8,11,13-14H,7H2,1-2H3 INCHIAUX=WPRYXHDMUFXECU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115303 SCANS=12869 51.940479 13439.0 53.00264 5749.0 63.304562 3120.0 67.93499 7243.0 68.758781 3003.0 72.937286 6455.0 83.930183 7188.0 85.945282 4287.0 90.947662 3441.0 91.054298 371508.0 92.061882 3932.0 102.046257 17464.0 102.23941 3146.0 102.947884 4270.0 103.142372 3354.0 104.049477 3762.0 106.041023 3337.0 113.963997 14933.0 117.057137 56658.0 117.934441 3629.0 118.065002 1971370.0 118.656693 3626.0 118.942993 7756.0 119.072838 3294345.0 119.950882 4189.0 125.01519 4554.0 125.964256 4442.0 127.030724 49056.0 131.9505 3874.0 131.974609 5272.0 134.107513 3214.0 136.075714 41869.0 137.015213 48120.0 139.030685 16343.0 140.950943 14437.0 149.961334 21133.0 154.04158 6458812.0 157.974609 3729.0 172.977509 18104.0 178.122192 29582.0 179.061401 3837.0 185.219894 3251.0 185.41037 3181.0 196.088501 3628901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115304 PEPMASS=285.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(4-methylphenyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-5-12(6-4-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=HLJBHGUATQKSAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115304 SCANS=12870 53.039009 7112.0 56.247211 2966.0 56.326611 2966.0 57.07037 5018.0 60.344189 2648.0 65.038971 46931.0 67.018188 31385.0 67.519852 2937.0 68.997543 28358.0 73.431519 3311.0 73.939751 3686.0 84.959549 3741.0 89.03878 65590.0 91.054352 46573.0 98.999573 21287.0 102.413788 3260.0 105.033661 13493.0 106.041351 5994.0 107.047897 3391.0 109.064621 3008.0 113.015198 105704.0 115.054161 136352.0 116.062103 11344.0 117.069862 268912.0 119.049042 77578.0 125.015266 308658.0 132.05658 3306.0 133.028366 5787.0 134.036011 26957.0 141.010117 185529.0 143.027145 49836.0 143.049133 364111.0 149.015396 3290.0 151.038681 13688.0 152.046951 32890.0 153.021301 31242.0 159.020599 14731.0 165.069443 15870.0 169.005005 467510.0 178.077713 82219.0 179.085251 86445.0 185.367477 3330.0 187.015594 220249.0 189.069199 11874.0 190.076965 15428.0 191.085266 78240.0 193.101257 86315.0 194.1091 69802.0 202.077164 5279.0 203.084869 7436.0 204.092026 4078.0 205.100784 34273.0 206.07222 13099.0 206.108749 53798.0 207.080399 19797.0 214.056702 3916.0 221.096024 155949.0 222.103745 294756.0 226.053818 18820.0 229.077759 34985.0 234.066559 6720.0 235.074646 46685.0 240.23201 7230.0 242.048431 21668.0 243.056244 6000.0 249.090637 358173.0 250.098358 290727.0 252.077606 3970.0 257.070923 5705.0 270.043365 17188.0 284.059662 19089.0 285.067261 6714764.0 285.333954 18804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115305 PEPMASS=285.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(4-methylphenyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-5-12(6-4-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=HLJBHGUATQKSAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115305 SCANS=12871 53.039089 4770.0 55.57637 3742.0 65.039017 30555.0 67.018204 22174.0 68.997337 16181.0 71.48526 3430.0 80.61293 2787.0 89.038803 44023.0 91.054359 43448.0 92.379646 2716.0 98.999634 12453.0 105.033279 15685.0 106.041206 4366.0 113.015282 100464.0 115.054253 109741.0 116.061928 6917.0 117.069839 313866.0 119.04924 83505.0 125.015259 246962.0 133.028 5027.0 134.036407 25482.0 141.010086 172958.0 143.026825 55150.0 143.049072 326020.0 151.038269 6114.0 152.046997 28912.0 153.021011 16895.0 159.021255 6638.0 169.00499 409611.0 178.077728 63623.0 179.085297 84240.0 187.015503 233169.0 189.069092 5431.0 190.077057 5154.0 191.085403 68029.0 193.101074 85881.0 194.109009 74298.0 202.076782 4480.0 203.084763 7185.0 205.064758 4354.0 205.100739 36504.0 206.072342 13581.0 206.109329 52357.0 207.08017 22035.0 221.073425 5898.0 221.096115 141943.0 222.10376 303274.0 226.053238 22063.0 229.077133 38048.0 234.067001 15202.0 234.094711 3489.0 235.074814 56772.0 242.049225 23215.0 243.055008 5845.0 249.090866 291976.0 250.098557 274128.0 252.07576 3787.0 257.073181 4493.0 261.894653 4224.0 270.04361 18270.0 283.829163 5933.0 284.059357 17145.0 285.067383 6719997.0 286.313629 4507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115306 PEPMASS=307.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(4-methylphenyl)chromen-4-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-5-12(6-4-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=HLJBHGUATQKSAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115306 SCANS=12872 54.231609 2660.0 60.218361 2976.0 65.51989 2631.0 70.064796 3373.0 73.625504 2876.0 73.938942 3362.0 76.083183 2851.0 77.466629 2739.0 82.383171 3222.0 82.969383 3025.0 83.681442 2787.0 84.959534 6733.0 88.626381 2868.0 91.054169 5829.0 92.361221 3526.0 104.267891 4550.0 108.08065 5111.0 118.065262 5477.0 120.08078 66729.0 121.088661 102696.0 121.750259 3280.0 132.080566 6989.0 134.096436 515692.0 143.047958 3182.0 144.081024 22236.0 145.088547 79531.0 146.096359 56367.0 147.104309 183845.0 148.075836 4885.0 149.059235 5990.0 158.07309 33026.0 158.096283 80460.0 171.080475 3334.0 172.111862 15542.0 186.067215 4354.0 202.078552 3606.0 203.084915 11866.0 204.093216 6460.0 208.261673 3427.0 216.018692 2785.0 219.07991 4836.0 220.088211 33758.0 221.094223 4490.0 221.120163 4762.0 231.079865 41524.0 232.086716 4124.0 233.095734 5596.0 233.118256 8230.0 234.102951 4151.0 234.128448 3446.0 235.112076 30664.0 236.142639 15559.0 240.200607 3919.0 245.096436 27507.0 246.12738 5196.0 247.075836 30542.0 247.135971 22403.0 248.082611 16951.0 248.114685 3816.0 248.142487 32240.0 249.114243 15119.0 252.13652 3783.0 258.127594 13346.0 259.134918 6092.0 260.108215 4237.0 261.090637 12560.0 261.117096 4178.0 262.095398 7049.0 262.123993 8941.0 263.105225 227939.0 263.131226 35919.0 264.137726 76708.0 274.122223 34373.0 275.129364 42485.0 276.10202 13820.0 276.137878 24732.0 277.108978 13267.0 278.153717 115763.0 279.161163 53480.0 288.137329 26565.0 289.146179 4872.0 290.117645 258370.0 290.152924 33155.0 291.123627 96671.0 292.132141 86469.0 306.148407 1539006.0 307.049194 441174.0 307.156067 1952284.0 325.059723 27966.0 348.076324 27397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115307 PEPMASS=307.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-2-(4-methylphenyl)chromen-4-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-5-12(6-4-10)16-9-15(19)13-8-14(18)11(2)7-17(13)20-16/h3-9H,1-2H3 INCHIAUX=HLJBHGUATQKSAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115307 SCANS=12873 51.172581 1976.0 57.63467 2219.0 66.723488 2038.0 68.423737 1947.0 85.738876 2386.0 90.97657 5016.0 92.383423 2455.0 157.985123 2311.0 196.93541 2108.0 207.788406 10971.0 307.011566 6806.0 307.048676 89599.0 325.058624 2708.0 325.611725 2350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115308 PEPMASS=389.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-butyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C1=CC2CCC(C1)N2C INCHI=InChI=1S/C22H32N2O4/c1-6-7-10-24(18-13-16-8-9-17(14-18)23(16)2)22(25)15-11-19(26-3)21(28-5)20(12-15)27-4/h11-13,16-17H,6-10,14H2,1-5H3 INCHIAUX=LZYMPGNBBKVSQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115308 SCANS=12874 53.039242 8441.0 53.708241 4969.0 55.018261 20272.0 55.054668 31717.0 56.049961 63312.0 57.033989 10235.0 57.070332 417310.0 58.029171 6800.0 65.038948 144917.0 66.046707 43006.0 66.738571 6132.0 67.018188 9739.0 67.054604 444163.0 68.025887 25559.0 68.997391 9774.0 69.033836 52381.0 69.324753 4109.0 70.065468 63595.0 71.049461 35507.0 72.080963 26610.0 73.950981 6312.0 75.044357 76686.0 75.804626 5512.0 77.038857 29203.0 78.046494 30207.0 79.018303 6873.0 79.054482 911200.0 80.049622 17541.0 80.062157 9112.0 81.028168 10089.0 81.033699 459437.0 81.070107 1416517.0 82.004646 4594.0 82.041389 23361.0 82.065262 116554.0 83.049072 58309.0 84.044548 10835.0 84.080917 9815.0 85.028587 43356.0 91.05439 146771.0 92.02581 26214.0 92.049591 4867.0 93.033447 56021.0 93.056824 6163.0 93.069939 114747.0 94.041382 118051.0 94.065224 92338.0 95.049187 142013.0 95.085327 8824.0 96.056969 345010.0 96.080589 18600.0 97.028152 24877.0 97.064667 22816.0 98.036186 19773.0 98.09639 304554.0 99.043892 26481.0 105.033188 9972.0 105.044983 14346.0 105.069611 48529.0 106.041031 21504.0 106.064987 40864.0 107.01252 11038.0 107.049156 82353.0 107.072868 122323.0 108.056999 133825.0 108.080673 494274.0 109.028389 79518.0 109.064743 613772.0 109.087807 11865.0 109.99894 5179.0 110.059608 5460.0 110.072777 8824.0 111.044487 36576.0 111.072144 10196.0 111.080383 181751.0 113.014282 7080.0 113.023232 163928.0 113.05957 144194.0 115.122742 8266.0 119.085472 23048.0 120.080467 39429.0 121.028374 83911.0 121.064842 18186.0 121.088203 5352.0 122.036171 484991.0 122.096313 5582687.0 123.0439 38075.0 124.051804 896370.0 124.111923 10166.0 125.023193 10695.0 125.059486 31268.0 126.030533 10095.0 126.127449 7577.0 127.038773 28478.0 128.046661 289943.0 134.096924 7569.0 135.043808 26277.0 135.104065 20964.0 136.11171 78617.0 137.012314 8479.0 137.023132 161956.0 137.059769 23514.0 138.067245 29210.0 138.12793 46341.0 139.04039 43775.0 139.075226 1574704.0 140.046402 20848.0 141.018082 303719.0 141.054535 21586.0 143.07045 103340.0 147.117218 6309.0 148.074982 11408.0 149.05983 8681.0 151.038742 186819.0 152.046631 2173947.0 154.062271 361626.0 154.077118 6733.0 155.033722 21703.0 156.041519 536942.0 162.031647 8742.0 162.12825 9743.0 163.60054 7150.0 164.143234 13729640.0 165.053513 9569.0 166.026398 6941.0 167.034225 6687.0 167.070129 46103.0 169.085892 81999.0 170.057098 32235.0 171.064651 33547.0 180.04071 42783.0 181.085342 21416.0 184.036667 162234.0 185.080826 124843.0 185.097656 6077.0 187.076431 10720.0 194.081253 126918.0 194.177628 25997.0 195.064972 13582329.0 195.77066 5819.0 202.098694 43739.0 204.062622 6761.0 208.096024 27485.0 219.089981 8918.0 226.106644 103893.0 227.06839 5775.0 228.09993 8553.0 233.118973 6391.0 239.072662 5665.0 242.119186 7690.0 244.094879 5873.0 250.107361 8832.0 250.142792 44860.0 255.064545 9936.0 258.114136 5582.0 259.132812 4722.0 260.094452 5328.0 268.098999 6074.0 268.153564 216290.0 270.086151 9784.0 274.141785 23455.0 284.12796 9115.0 285.114594 15421.0 290.135193 5523.0 306.168854 55135.0 308.185699 11404.0 314.175354 8425.0 316.153198 118721.0 332.184998 464107.0 358.200958 195672.0 371.231964 104260.0 389.242584 936319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115309 PEPMASS=777.48 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-butyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C1=CC2CCC(C1)N2C INCHI=InChI=1S/C22H32N2O4/c1-6-7-10-24(18-13-16-8-9-17(14-18)23(16)2)22(25)15-11-19(26-3)21(28-5)20(12-15)27-4/h11-13,16-17H,6-10,14H2,1-5H3 INCHIAUX=LZYMPGNBBKVSQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115309 SCANS=12875 54.89233 4955.0 55.054798 4249.0 56.04995 19099.0 57.070381 105271.0 60.657349 4034.0 65.038879 24351.0 67.054626 92283.0 69.033684 4758.0 70.065468 10470.0 72.081047 5653.0 73.823402 4845.0 75.044411 18136.0 79.054482 155843.0 81.033707 63154.0 81.070122 360542.0 81.841476 4324.0 82.065247 27728.0 83.04895 6677.0 84.081139 4979.0 91.054237 31110.0 92.388786 4075.0 93.033257 5955.0 93.06971 18953.0 94.041527 18452.0 94.065277 24249.0 95.049103 23650.0 96.056976 55844.0 98.096413 106857.0 104.29023 5542.0 105.070297 8023.0 106.064987 10880.0 107.048958 11245.0 107.072929 31123.0 108.056877 19475.0 108.080612 113463.0 109.028664 10499.0 109.064743 116528.0 111.044632 4927.0 111.080208 29894.0 113.023201 31947.0 113.059822 20133.0 115.509644 3931.0 119.085533 5066.0 120.080589 5608.0 121.028526 7541.0 122.036278 81375.0 122.096359 1836573.0 123.044563 6038.0 124.051811 137961.0 128.046677 62566.0 136.112167 20344.0 136.219009 5085.0 137.023148 21846.0 138.127487 8524.0 139.075317 314341.0 141.01825 59614.0 143.07048 9317.0 148.075195 6295.0 151.039124 30307.0 152.046661 342977.0 154.062408 111699.0 155.034027 5260.0 156.041656 116496.0 164.143311 4221279.0 169.086029 27299.0 184.036819 30481.0 185.08078 25335.0 187.077789 5047.0 194.08165 53272.0 194.17746 7954.0 195.065063 4238460.0 202.098511 7332.0 206.564285 5150.0 226.107162 16423.0 268.153381 36726.0 306.169983 8899.0 316.153107 9752.0 332.185028 141086.0 332.226654 7934.0 358.202087 31142.0 371.231171 9987.0 389.242859 2086586.0 402.160919 4873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115310 PEPMASS=299.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4',6'-Trimethoxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C18H18O4/c1-20-14-11-16(21-2)18(17(12-14)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+ INCHIAUX=DRGVZVJDZOMQAI-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115310 SCANS=12876 53.039001 64737.0 55.018219 46853.0 55.753922 34967.0 65.039093 61590.0 66.046921 54362.0 67.054588 61647.0 68.997704 98831.0 69.245827 42956.0 77.038689 98287.0 79.01799 49127.0 79.05442 749947.0 81.033669 223122.0 81.069946 168800.0 84.025093 39461.0 85.82412 38936.0 88.011597 38796.0 90.125801 45696.0 91.054314 1252133.0 92.025673 165732.0 94.041473 77388.0 95.049438 328255.0 96.057083 861031.0 102.046387 55051.0 103.054131 15124287.0 105.033447 222895.0 105.069702 174166.0 107.049118 426626.0 107.084732 64585.0 108.057037 305556.0 109.028664 325099.0 109.057327 68339.0 109.064758 1144854.0 111.043983 265135.0 115.054031 84845.0 117.069489 89805.0 121.028664 56536.0 122.036186 715447.0 123.043938 232877.0 124.052032 265111.0 125.059471 212217.0 131.049057 19073088.0 135.043945 1519562.0 135.055588 50582.0 135.079758 78921.0 137.023041 1135649.0 137.059494 1506084.0 139.075378 615127.0 150.030777 484999.0 150.067612 52496.0 151.03862 1397733.0 152.046631 12309087.0 155.033661 1447206.0 155.070786 301357.0 163.038895 857548.0 165.054214 1638587.0 165.068832 60622.0 167.069595 210420.0 168.041885 185130.0 169.049759 359046.0 180.041458 20442066.0 181.04982 74560.0 191.705414 47119.0 193.085953 85827.0 194.361603 72821.0 195.065002 125991320.0 195.772446 92533.0 198.051804 3783917.0 207.064774 244299.0 209.895767 73196.0 257.115631 487565.0 281.11441 296533.0 283.096802 348509.0 284.106018 61893.0 299.127167 56476052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115311 PEPMASS=321.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4',6'-Trimethoxychalcone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C18H18O4/c1-20-14-11-16(21-2)18(17(12-14)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+ INCHIAUX=DRGVZVJDZOMQAI-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115311 SCANS=12877 55.877411 2388.0 62.62648 2187.0 65.525887 2125.0 72.732246 2315.0 79.453644 2339.0 105.731537 2621.0 122.44854 2210.0 241.631638 2686.0 247.483292 2474.0 321.109222 1214222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115312 PEPMASS=321.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4',6'-Trimethoxychalcone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C18H18O4/c1-20-14-11-16(21-2)18(17(12-14)22-3)15(19)10-9-13-7-5-4-6-8-13/h4-12H,1-3H3/b10-9+ INCHIAUX=DRGVZVJDZOMQAI-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115312 SCANS=12878 54.073372 2476.0 64.332336 2327.0 66.734093 2325.0 82.388313 2871.0 111.107002 2597.0 158.487671 2818.0 316.246826 2415.0 321.10907 836553.0 321.238251 49896.0 329.545807 2691.0 339.12207 3839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115313 PEPMASS=292.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cccc(C(=O)C=Cc2ccc(Cl)c(Cl)c2)c1 INCHI=InChI=1S/C15H11Cl2NO/c16-13-6-4-10(8-14(13)17)5-7-15(19)11-2-1-3-12(18)9-11/h1-9H,18H2/b7-5+ INCHIAUX=WZSXONGRHIREGE-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115313 SCANS=12879 64.574547 2650.0 65.039177 11265.0 75.023232 23185.0 82.399803 3912.0 84.984756 3381.0 88.477623 3343.0 91.054153 6866.0 92.049751 26569.0 94.065422 20392.0 110.060066 54913.0 110.999542 3191.0 115.812561 2941.0 118.064919 23458.0 120.044456 52603.0 122.060013 3414.0 125.015793 4940.0 128.04982 6523.0 129.486206 2920.0 135.000107 4564.0 136.007584 663432.0 142.937363 3098.0 146.059921 22575.0 146.976669 3498.0 151.12352 4304.0 153.010361 4173.0 163.005722 28773.0 164.026718 32325.0 165.071548 3282.0 170.97641 2085633.0 176.062088 77944.0 177.069763 5856.0 191.072739 3498.0 192.080811 5280.0 193.088684 86466.0 194.096649 7009.0 198.971298 1447463.0 203.073181 6204.0 204.05928 4323.0 204.081131 16779.0 205.06485 83878.0 211.031799 6148.0 212.005493 21414.0 212.038849 268386.0 212.106094 4688.0 214.041977 6938.0 215.026657 3443.0 220.075333 49768.0 221.083878 16856.0 222.091721 12056.0 227.050797 5129.0 228.057343 31468.0 232.991898 148295.0 233.637817 3157.0 238.041885 35526.0 239.025482 93994.0 239.050079 6300.0 240.033508 22169.0 241.029724 5094.0 247.006454 4934.0 256.052185 672925.0 269.056976 7270.0 274.018219 269244.0 275.001495 6951.0 292.02887 2389106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115314 PEPMASS=300.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methoxy-1-[(7-methylindeno[3,2-b]pyridin-5-ylidene)methyl]benzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2c3cc(C)ccc3-c3ncccc32)cc1 INCHI=InChI=1S/C21H17NO/c1-14-5-10-18-19(12-14)20(17-4-3-11-22-21(17)18)13-15-6-8-16(23-2)9-7-15/h3-13H,1-2H3/b20-13+ INCHIAUX=AGDOMUAOXGDHJL-DEDYPNTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115314 SCANS=12880 50.745098 49605.0 73.944763 50974.0 74.536537 49464.0 75.554611 45529.0 84.317757 51040.0 87.666939 45285.0 92.364967 77227.0 99.031792 54698.0 162.428558 51333.0 163.355713 56822.0 181.087982 106994.0 209.723358 68702.0 218.094971 70529.0 220.953308 60182.0 230.10614 69472.0 231.103683 622029.0 240.084564 62302.0 241.086609 513334.0 242.096085 17037988.0 253.090652 110305.0 254.097107 119332.0 255.104736 452670.0 256.111725 67270184.0 257.119415 4678870.0 258.101837 356634.0 263.092499 60155.0 268.111603 2446872.0 270.09137 1445086.0 283.870911 64744.0 284.106415 4731304.0 285.114349 77687184.0 298.12204 218294.0 298.794281 87505.0 299.129456 86718.0 300.137726 145261376.0 301.491211 90953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115315 PEPMASS=288.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rutaecarpine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 INCHI=InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 INCHIAUX=ACVGWSKVRYFWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115315 SCANS=12881 65.039429 3765.0 66.752419 3758.0 90.03492 3246.0 92.049591 55588.0 92.055107 3577.0 92.392151 4858.0 94.609138 3109.0 104.04985 8021.0 115.054237 83141.0 116.050056 14162.0 117.04483 6773.0 117.070374 7355.0 118.065536 23221.0 120.044296 285428.0 130.029449 15815.0 130.065338 61641.0 130.074768 4578.0 132.044922 17403.0 136.235443 4792.0 140.050262 17430.0 142.065002 173860.0 143.060776 26957.0 143.07373 20985.0 144.044739 32347.0 144.080673 129437.0 144.722488 3639.0 145.039459 221888.0 145.075623 4131.0 146.060013 49937.0 147.055969 16769.0 151.168732 3632.0 155.06131 7005.0 157.076401 5166.0 160.075439 25302.0 162.055389 22220.0 163.05011 4364.0 167.060425 44653.0 169.075775 315713.0 170.059738 64712.0 171.054993 69051.0 171.068176 3728.0 185.070496 190434.0 188.070938 6283.0 209.728424 5677.0 216.080887 29934.0 218.097107 5245.0 219.091736 18349.0 231.091797 17497.0 232.076324 5461.0 232.097885 37270.0 233.105774 7797.0 235.085922 28760.0 242.082092 34988.0 243.091217 179243.0 244.086533 170914.0 245.067566 6409.0 245.105728 53770.0 246.10144 32471.0 247.086319 41586.0 259.085754 39547.0 260.092651 8379.0 260.118805 50405.0 261.101959 65814.0 262.096954 86626.0 269.096436 4110.0 270.075104 4953.0 270.102448 90211.0 271.050415 5535.0 271.060181 8835.0 271.085754 601271.0 272.08783 45387.0 273.089203 852642.0 286.097168 240332.0 287.105011 56712.0 288.11261 12949237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115316 PEPMASS=286.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rutaecarpine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12 INCHI=InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2 INCHIAUX=ACVGWSKVRYFWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115316 SCANS=12882 52.444641 2067.0 73.973602 2666.0 75.778374 2196.0 82.421463 2866.0 88.459351 2059.0 89.113731 2266.0 92.723907 2083.0 93.001556 1860.0 101.584778 2152.0 116.050041 2957.0 118.68251 2568.0 142.065994 11106.0 142.758591 2298.0 167.061493 26123.0 181.897476 14486.0 183.913071 11173.0 214.042526 2392.0 257.914093 8717.0 260.082886 43628.0 268.571136 2597.0 271.074768 41593.0 284.083344 14894.0 286.098572 485638.0 587.473755 2517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115317 PEPMASS=163.099 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Conquinine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-NBGVHYBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115317 SCANS=12883 53.002781 47039.0 53.039051 51728.0 55.05159 59297.0 55.05468 1683142.0 56.049911 798820.0 56.05809 36236.0 57.05777 263885.0 65.035408 49399.0 65.038986 909827.0 66.741364 43917.0 67.042442 319771.0 67.054604 19760628.0 68.049797 1549177.0 68.057793 650460.0 69.05336 45350.0 69.057632 1142805.0 69.070183 707480.0 70.065353 492706.0 78.04673 48516.0 79.049553 76118.0 79.054466 1705723.0 80.049698 6389686.0 81.052818 160783.0 81.057716 1053681.0 81.070068 4915568.0 82.065323 8403441.0 82.073898 220795.0 82.3946 42199.0 83.068443 245929.0 83.073029 765463.0 83.536346 59712.0 84.076202 38952.0 84.080902 362832.0 91.054237 488796.0 91.545471 268184.0 92.541397 404392.0 93.057152 169531.0 93.069817 379722.0 94.065178 1692538.0 94.077797 181893.0 95.073212 1205062.0 95.085518 1145822.0 96.080978 1153478.0 96.087929 63394.0 97.04155 93805.0 98.089607 50804.0 98.09642 996928.0 99.543152 63894.0 100.046722 155978.0 101.054619 506219.0 105.069817 193305.0 106.064919 63582.0 107.054672 557901.0 107.085487 473406.0 108.080643 4797876.0 108.093277 159765.0 109.052116 459147.0 109.088783 134924.0 109.101067 2275073.0 110.096367 141118.0 110.104347 86990.0 113.054626 763708.0 113.555939 45241.0 115.052116 4943422.0 115.553818 352378.0 116.059898 5191468.0 116.561768 508661.0 117.057007 221356.0 122.059921 321338.0 122.09626 2076245.0 123.100052 90337.0 126.062309 169110.0 128.059311 61269.0 130.065384 79256.0 133.05191 95621.0 135.067627 1000843.0 135.569397 60562.0 136.075333 283385.0 136.112 2474767.0 137.120102 389518.0 142.075195 344099.0 145.052109 376025.0 145.062729 44573.0 146.060196 618122.0 147.066849 51925.0 148.039093 1115553.0 148.075806 45327.0 149.150711 38936.0 158.059906 2518402.0 159.031815 80801.0 159.066055 222500.0 160.0755 11671851.0 161.047256 544524.0 161.078934 761920.0 162.090927 227252.0 163.098953 24018500.0 163.600525 3530415.0 169.051865 62321.0 170.060364 93833.0 172.076248 340609.0 173.083466 183559.0 174.054703 7406824.0 175.05838 514051.0 176.033829 507299.0 182.060089 46993.0 184.075363 585417.0 185.070724 77423.0 186.090698 71623.0 188.07045 10192446.0 188.093277 1564911.0 189.077805 24741038.0 189.101349 10727975.0 190.083847 3752912.0 190.104965 799716.0 191.058762 321673.0 191.089035 207063.0 194.043411 55968.0 198.092911 55626.0 199.086594 330968.0 200.069977 358805.0 201.10141 92323.0 202.085342 236096.0 213.099457 44256.0 215.080215 339449.0 216.101608 430989.0 217.096786 11914785.0 218.100235 1011807.0 229.09668 81758.0 231.112442 774465.0 232.115387 60284.0 242.116608 53853.0 243.11058 78832.0 256.153625 46393.0 271.142578 68958.0 285.158508 252876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115318 PEPMASS=325.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Conquinine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-NBGVHYBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115318 SCANS=12884 53.039108 38667.0 55.054699 130229.0 56.04987 112886.0 57.43293 9667.0 58.065479 80605.0 65.039017 128097.0 66.046837 43027.0 66.744377 8660.0 67.041946 46930.0 67.054604 597347.0 68.04982 209256.0 68.6744 7855.0 69.05748 128623.0 69.07029 15095.0 70.065483 185288.0 79.054459 2234776.0 80.049698 623347.0 81.058739 86244.0 81.070091 3020406.0 82.065292 871727.0 83.073143 17110.0 84.080917 105584.0 86.060097 20889.0 91.054314 286589.0 92.512123 9152.0 93.057312 52261.0 93.069901 243677.0 94.065178 296261.0 95.049362 34576.0 95.073067 264548.0 95.085503 146268.0 96.080788 249485.0 105.009102 7878.0 105.069847 203156.0 106.06498 146846.0 106.078033 11041.0 107.072884 63526.0 107.085403 92372.0 107.092293 9510.0 108.080658 617408.0 108.093063 18526.0 109.064613 41124.0 109.088547 37281.0 109.100868 34634.0 110.096329 457088.0 115.05394 16236.0 117.057121 91974.0 117.069893 49874.0 119.072533 18231.0 119.08551 17294.0 120.080856 139494.0 121.088753 55171.0 121.101517 9343.0 122.096413 294304.0 124.112129 186518.0 125.083427 19690.0 130.064957 15925.0 131.0728 40536.0 132.080399 42910.0 134.096222 397882.0 135.104111 70195.0 136.075714 41559.0 136.112076 351629.0 137.119736 15849.0 138.127533 207628.0 142.064514 22377.0 143.073013 47262.0 144.057816 11284.0 144.080765 43857.0 145.05217 189610.0 146.060013 17487.0 146.097198 12100.0 148.038971 36324.0 148.076035 16153.0 148.111893 37666.0 150.127884 8552.0 154.064987 101528.0 155.072678 129132.0 156.080856 52055.0 157.051453 15549.0 158.059921 150884.0 159.067657 59639.0 160.075531 3738880.0 161.047012 17951.0 162.090958 147715.0 166.064453 38009.0 166.122452 634791.0 167.073029 120043.0 168.080902 54090.0 169.052109 155407.0 170.05954 92645.0 171.067245 78499.0 172.07547 1780009.0 173.083252 641122.0 174.054626 117895.0 174.091141 426276.0 175.06218 40055.0 176.070465 43584.0 176.106003 19720.0 180.080429 42159.0 181.088226 46321.0 182.059753 94438.0 182.082458 13763.0 183.067657 194840.0 183.104141 12538.0 184.075485 1443670.0 185.084244 111895.0 185.400772 9911.0 186.055328 71291.0 186.09108 1044891.0 187.099762 13793.0 188.070312 202455.0 189.078232 418239.0 190.086029 14135.0 192.080231 15501.0 193.08876 40061.0 195.068466 62711.0 195.10434 19086.0 196.060104 10879.0 196.076233 194529.0 197.084244 138501.0 198.09137 771381.0 199.084488 136172.0 200.070251 89639.0 200.105881 87532.0 201.078781 10597.0 202.08609 226592.0 204.0811 40055.0 205.08812 36587.0 206.095627 43046.0 207.105225 10621.0 208.076584 18741.0 209.083405 42128.0 210.091522 332011.0 210.11235 19804.0 211.086319 93130.0 212.109009 111112.0 213.101501 90473.0 214.085815 130986.0 214.122589 19093.0 215.093994 19880.0 216.10231 11991.0 218.096878 33884.0 220.075699 37602.0 221.08403 20455.0 221.106613 37770.0 222.09227 63523.0 223.098648 59545.0 224.1073 215204.0 225.09935 99737.0 226.122177 198258.0 227.117661 183668.0 231.85936 9172.0 232.111298 18427.0 234.092178 82021.0 234.126434 10039.0 235.098679 11728.0 236.107452 142610.0 237.098816 71345.0 238.124557 77265.0 239.115692 72225.0 240.136429 19514.0 246.091644 14741.0 248.107605 99781.0 249.112213 44436.0 250.122559 113025.0 251.116989 511256.0 252.126602 128088.0 253.13295 694374.0 254.153015 60895.0 260.10379 11260.0 262.121735 55717.0 263.118439 41806.0 264.138092 250667.0 264.166626 17293.0 265.132416 165058.0 266.154175 80108.0 268.168671 19377.0 275.154968 17150.0 276.138153 35469.0 277.132538 59540.0 278.154114 117806.0 279.148438 257033.0 280.167572 12859.0 282.148376 86972.0 291.148102 19936.0 292.157654 16541.0 295.181183 14936.0 296.163483 50571.0 297.196533 36904.0 305.162689 15880.0 307.179657 1072246.0 323.677246 24284.0 325.190338 20956432.0 326.713501 18091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115319 PEPMASS=359.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Conquinine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-NBGVHYBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115319 SCANS=12885 63.044048 2318.0 67.554031 2402.0 92.393311 2374.0 104.304604 3033.0 104.778137 2148.0 117.179047 2365.0 118.678299 2366.0 133.106049 2377.0 137.971634 2473.0 147.082047 2139.0 149.854584 2710.0 217.673523 2251.0 228.521393 2393.0 281.464722 2495.0 302.182129 2447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115320 PEPMASS=163.099 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quindine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-CLONCEMUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115320 SCANS=12886 53.002781 47039.0 53.039051 51728.0 55.05159 59297.0 55.05468 1683142.0 56.049911 798820.0 56.05809 36236.0 57.05777 263885.0 65.035408 49399.0 65.038986 909827.0 66.741364 43917.0 67.042442 319771.0 67.054604 19760628.0 68.049797 1549177.0 68.057793 650460.0 69.05336 45350.0 69.057632 1142805.0 69.070183 707480.0 70.065353 492706.0 78.04673 48516.0 79.049553 76118.0 79.054466 1705723.0 80.049698 6389686.0 81.052818 160783.0 81.057716 1053681.0 81.070068 4915568.0 82.065323 8403441.0 82.073898 220795.0 82.3946 42199.0 83.068443 245929.0 83.073029 765463.0 83.536346 59712.0 84.076202 38952.0 84.080902 362832.0 91.054237 488796.0 91.545471 268184.0 92.541397 404392.0 93.057152 169531.0 93.069817 379722.0 94.065178 1692538.0 94.077797 181893.0 95.073212 1205062.0 95.085518 1145822.0 96.080978 1153478.0 96.087929 63394.0 97.04155 93805.0 98.089607 50804.0 98.09642 996928.0 99.543152 63894.0 100.046722 155978.0 101.054619 506219.0 105.069817 193305.0 106.064919 63582.0 107.054672 557901.0 107.085487 473406.0 108.080643 4797876.0 108.093277 159765.0 109.052116 459147.0 109.088783 134924.0 109.101067 2275073.0 110.096367 141118.0 110.104347 86990.0 113.054626 763708.0 113.555939 45241.0 115.052116 4943422.0 115.553818 352378.0 116.059898 5191468.0 116.561768 508661.0 117.057007 221356.0 122.059921 321338.0 122.09626 2076245.0 123.100052 90337.0 126.062309 169110.0 128.059311 61269.0 130.065384 79256.0 133.05191 95621.0 135.067627 1000843.0 135.569397 60562.0 136.075333 283385.0 136.112 2474767.0 137.120102 389518.0 142.075195 344099.0 145.052109 376025.0 145.062729 44573.0 146.060196 618122.0 147.066849 51925.0 148.039093 1115553.0 148.075806 45327.0 149.150711 38936.0 158.059906 2518402.0 159.031815 80801.0 159.066055 222500.0 160.0755 11671851.0 161.047256 544524.0 161.078934 761920.0 162.090927 227252.0 163.098953 24018500.0 163.600525 3530415.0 169.051865 62321.0 170.060364 93833.0 172.076248 340609.0 173.083466 183559.0 174.054703 7406824.0 175.05838 514051.0 176.033829 507299.0 182.060089 46993.0 184.075363 585417.0 185.070724 77423.0 186.090698 71623.0 188.07045 10192446.0 188.093277 1564911.0 189.077805 24741038.0 189.101349 10727975.0 190.083847 3752912.0 190.104965 799716.0 191.058762 321673.0 191.089035 207063.0 194.043411 55968.0 198.092911 55626.0 199.086594 330968.0 200.069977 358805.0 201.10141 92323.0 202.085342 236096.0 213.099457 44256.0 215.080215 339449.0 216.101608 430989.0 217.096786 11914785.0 218.100235 1011807.0 229.09668 81758.0 231.112442 774465.0 232.115387 60284.0 242.116608 53853.0 243.11058 78832.0 256.153625 46393.0 271.142578 68958.0 285.158508 252876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115321 PEPMASS=325.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quindine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-CLONCEMUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115321 SCANS=12887 53.039108 38667.0 55.054699 130229.0 56.04987 112886.0 57.43293 9667.0 58.065479 80605.0 65.039017 128097.0 66.046837 43027.0 66.744377 8660.0 67.041946 46930.0 67.054604 597347.0 68.04982 209256.0 68.6744 7855.0 69.05748 128623.0 69.07029 15095.0 70.065483 185288.0 79.054459 2234776.0 80.049698 623347.0 81.058739 86244.0 81.070091 3020406.0 82.065292 871727.0 83.073143 17110.0 84.080917 105584.0 86.060097 20889.0 91.054314 286589.0 92.512123 9152.0 93.057312 52261.0 93.069901 243677.0 94.065178 296261.0 95.049362 34576.0 95.073067 264548.0 95.085503 146268.0 96.080788 249485.0 105.009102 7878.0 105.069847 203156.0 106.06498 146846.0 106.078033 11041.0 107.072884 63526.0 107.085403 92372.0 107.092293 9510.0 108.080658 617408.0 108.093063 18526.0 109.064613 41124.0 109.088547 37281.0 109.100868 34634.0 110.096329 457088.0 115.05394 16236.0 117.057121 91974.0 117.069893 49874.0 119.072533 18231.0 119.08551 17294.0 120.080856 139494.0 121.088753 55171.0 121.101517 9343.0 122.096413 294304.0 124.112129 186518.0 125.083427 19690.0 130.064957 15925.0 131.0728 40536.0 132.080399 42910.0 134.096222 397882.0 135.104111 70195.0 136.075714 41559.0 136.112076 351629.0 137.119736 15849.0 138.127533 207628.0 142.064514 22377.0 143.073013 47262.0 144.057816 11284.0 144.080765 43857.0 145.05217 189610.0 146.060013 17487.0 146.097198 12100.0 148.038971 36324.0 148.076035 16153.0 148.111893 37666.0 150.127884 8552.0 154.064987 101528.0 155.072678 129132.0 156.080856 52055.0 157.051453 15549.0 158.059921 150884.0 159.067657 59639.0 160.075531 3738880.0 161.047012 17951.0 162.090958 147715.0 166.064453 38009.0 166.122452 634791.0 167.073029 120043.0 168.080902 54090.0 169.052109 155407.0 170.05954 92645.0 171.067245 78499.0 172.07547 1780009.0 173.083252 641122.0 174.054626 117895.0 174.091141 426276.0 175.06218 40055.0 176.070465 43584.0 176.106003 19720.0 180.080429 42159.0 181.088226 46321.0 182.059753 94438.0 182.082458 13763.0 183.067657 194840.0 183.104141 12538.0 184.075485 1443670.0 185.084244 111895.0 185.400772 9911.0 186.055328 71291.0 186.09108 1044891.0 187.099762 13793.0 188.070312 202455.0 189.078232 418239.0 190.086029 14135.0 192.080231 15501.0 193.08876 40061.0 195.068466 62711.0 195.10434 19086.0 196.060104 10879.0 196.076233 194529.0 197.084244 138501.0 198.09137 771381.0 199.084488 136172.0 200.070251 89639.0 200.105881 87532.0 201.078781 10597.0 202.08609 226592.0 204.0811 40055.0 205.08812 36587.0 206.095627 43046.0 207.105225 10621.0 208.076584 18741.0 209.083405 42128.0 210.091522 332011.0 210.11235 19804.0 211.086319 93130.0 212.109009 111112.0 213.101501 90473.0 214.085815 130986.0 214.122589 19093.0 215.093994 19880.0 216.10231 11991.0 218.096878 33884.0 220.075699 37602.0 221.08403 20455.0 221.106613 37770.0 222.09227 63523.0 223.098648 59545.0 224.1073 215204.0 225.09935 99737.0 226.122177 198258.0 227.117661 183668.0 231.85936 9172.0 232.111298 18427.0 234.092178 82021.0 234.126434 10039.0 235.098679 11728.0 236.107452 142610.0 237.098816 71345.0 238.124557 77265.0 239.115692 72225.0 240.136429 19514.0 246.091644 14741.0 248.107605 99781.0 249.112213 44436.0 250.122559 113025.0 251.116989 511256.0 252.126602 128088.0 253.13295 694374.0 254.153015 60895.0 260.10379 11260.0 262.121735 55717.0 263.118439 41806.0 264.138092 250667.0 264.166626 17293.0 265.132416 165058.0 266.154175 80108.0 268.168671 19377.0 275.154968 17150.0 276.138153 35469.0 277.132538 59540.0 278.154114 117806.0 279.148438 257033.0 280.167572 12859.0 282.148376 86972.0 291.148102 19936.0 292.157654 16541.0 295.181183 14936.0 296.163483 50571.0 297.196533 36904.0 305.162689 15880.0 307.179657 1072246.0 323.677246 24284.0 325.190338 20956432.0 326.713501 18091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115322 PEPMASS=359.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quindine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12 INCHI=InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19-,20-/m0/s1 INCHIAUX=LOUPRKONTZGTKE-CLONCEMUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115322 SCANS=12888 63.044048 2318.0 67.554031 2402.0 92.393311 2374.0 104.304604 3033.0 104.778137 2148.0 117.179047 2365.0 118.678299 2366.0 133.106049 2377.0 137.971634 2473.0 147.082047 2139.0 149.854584 2710.0 217.673523 2251.0 228.521393 2393.0 281.464722 2495.0 302.182129 2447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115323 PEPMASS=267.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-8-methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cccc(C)c3o2)cc1 INCHI=InChI=1S/C17H14O3/c1-11-4-3-5-14-15(18)10-16(20-17(11)14)12-6-8-13(19-2)9-7-12/h3-10H,1-2H3 INCHIAUX=GDJHGJSTQODXMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115323 SCANS=12889 52.25906 4200.0 61.042801 11083.0 61.977242 4894.0 64.854919 6389.0 65.039513 29060.0 67.018257 40169.0 68.881752 4002.0 68.99749 37402.0 79.054512 205405.0 83.013283 5210.0 84.960457 24402.0 85.333771 4131.0 87.260567 5070.0 89.03965 19663.0 90.047043 4027.0 90.782928 4019.0 91.054352 322162.0 95.049873 7743.0 99.97718 4661.0 103.054314 35936.0 105.070084 39745.0 107.049103 290130.0 109.064873 114197.0 109.07296 6168.0 115.054764 30014.0 118.041893 25425.0 121.064507 5438.0 125.059189 6388.0 128.061996 43554.0 131.05011 8749.0 132.05719 5055.0 133.064789 817946.0 135.044006 632613.0 136.190521 5096.0 141.070557 33545.0 144.020218 10822.0 145.064606 7273.0 152.062195 7960.0 153.054947 77463.0 153.070023 23137.0 154.078598 9388.0 155.085617 54993.0 156.093979 36410.0 159.044052 618109.0 161.058914 4150.0 165.069962 86878.0 166.07843 9853.0 167.085739 20198.0 168.057419 21519.0 168.093536 20447.0 178.077103 65648.0 179.085632 129848.0 180.093216 58147.0 181.06456 82134.0 182.072617 25303.0 183.080566 29512.0 189.071365 5382.0 190.077789 26015.0 191.086472 26785.0 192.092941 28086.0 193.065948 45528.0 195.080414 61909.0 196.05249 23582.0 196.088257 142674.0 197.095642 7560.0 203.000885 43492.0 206.072144 32713.0 207.079987 55466.0 208.05368 6638.0 208.088303 135147.0 209.060379 47920.0 211.076462 36223.0 211.111633 107894.0 221.011688 104672.0 221.097946 5643.0 223.075363 50410.0 223.214798 10641.0 224.083069 11610924.0 224.954941 18126.0 225.091721 9270.0 227.069077 5689.0 234.068268 6152.0 237.054367 5652.0 239.021561 8883.0 239.069748 45715.0 239.106155 82275.0 251.041092 8941.0 251.070282 21905.0 252.043365 525214.0 252.077682 7054504.0 265.084442 16673.0 265.970184 37226.0 266.092834 24850.0 267.101013 25227274.0 268.23526 30608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115324 PEPMASS=289.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxy-8-methylflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cccc(C)c3o2)cc1 INCHI=InChI=1S/C17H14O3/c1-11-4-3-5-14-15(18)10-16(20-17(11)14)12-6-8-13(19-2)9-7-12/h3-10H,1-2H3 INCHIAUX=GDJHGJSTQODXMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115324 SCANS=12890 61.86132 2430.0 72.084488 2554.0 73.950867 2194.0 84.960182 9321.0 86.609306 2360.0 90.976913 40985.0 101.947807 2593.0 107.669159 2389.0 168.932922 2992.0 207.610413 4084.0 207.633209 5953.0 220.934433 21649.0 289.083374 834888.0 307.094025 37791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115325 PEPMASS=387.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=MAPYRMBCXVPHDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115325 SCANS=12891 57.014019 6690.0 65.039047 4339.0 66.820007 4524.0 78.046722 4681.0 83.029381 85031.0 91.048363 6596.0 91.054321 173843.0 93.070183 35669.0 95.049744 6488.0 103.054108 20767.0 105.069511 9813.0 106.041283 6924.0 106.064972 18291.0 107.049057 27172.0 108.750191 10321.0 109.044777 10556446.0 109.340393 8988.0 110.048286 55683.0 111.052299 4840.0 115.054123 71116.0 117.069893 20554.0 118.065208 4670.0 119.085747 6188.0 121.064697 1895552.0 124.051491 4651.0 128.061874 21653.0 129.069748 188155.0 130.064987 140356.0 132.056519 8988.0 133.065125 38864.0 135.080505 17482.0 138.071274 1738892.0 142.064926 105217.0 143.072983 20638.0 144.080673 1083917.0 145.064697 52264.0 147.080566 127642.0 154.06517 8960.0 155.072418 5601.0 156.080719 355409.0 158.071136 5938.0 158.096649 18645.0 160.075836 24870.0 165.070419 7032.0 178.077637 10728.0 180.081146 28562.0 181.088425 5829.0 183.08017 6716.0 191.086288 8879.0 192.080185 81325.0 193.088638 60184.0 194.072617 20771.0 202.076508 9271.0 203.087494 6447.0 204.080368 192504.0 205.087891 81688.0 206.096237 195196.0 207.103958 269374.0 208.089127 36393.0 209.097916 15703.0 209.439041 8358.0 217.069595 4821.0 217.088379 264474.0 218.074142 28649.0 218.09613 739690.0 219.085861 7996.0 219.103897 271718.0 220.075409 300264.0 220.110626 43061.0 221.08223 79591.0 221.119583 9613.0 223.111191 36163.0 227.809387 4830.0 230.097061 6373.0 231.101868 5759.0 232.112106 40067.0 233.083389 34936.0 233.095322 35536.0 233.121246 8712.0 234.067642 7716.0 234.090759 421214.0 235.098816 1145080.0 236.106613 858023.0 238.102936 9350.0 247.099686 19811.0 248.106842 212772.0 249.115356 122359.0 250.122284 8174966.0 251.152069 7408.0 256.112183 64962.0 260.104706 4596.0 262.122711 92833.0 264.137848 1561334.0 276.120514 8314.0 303.199463 6126.0 344.142853 9324.0 370.158234 6465.0 387.185272 792948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115326 PEPMASS=386.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(F)cc2)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=MAPYRMBCXVPHDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115326 SCANS=12892 75.124763 2406.0 81.858307 2487.0 82.436142 3055.0 83.029457 18732.0 83.859123 2482.0 84.032722 2774.0 85.220497 2232.0 106.065071 2902.0 109.044777 904730.0 110.048088 339455.0 110.056969 6515.0 130.064941 10156.0 131.066757 2950.0 135.060349 18554.0 136.064194 13682.0 140.810074 3019.0 143.072723 16153.0 144.076645 9544.0 156.081223 9427.0 157.084167 3218.0 218.093323 3660.0 219.099457 2999.0 220.096298 11373.0 232.098495 4156.0 233.078903 3181.0 233.102966 17195.0 237.092438 6257.0 238.098587 6188.0 239.094681 12140.0 245.107239 4374.0 246.111115 6166.0 248.10524 5408.0 249.110184 11927.0 252.118668 30842.0 253.121155 72891.0 254.080688 2910.0 260.094482 10939.0 261.098785 20915.0 268.0961 3200.0 275.117706 70742.0 276.120972 164447.0 277.128845 22604.0 280.096466 11171.0 308.089691 5497.0 308.127228 3016.0 323.114746 10188.0 328.118744 3166.0 340.117706 4515.0 354.132019 13236.0 356.111847 19260.0 370.132416 12670.0 386.173248 1014967.0 401.792847 3693.0 689.396973 3242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115327 PEPMASS=320.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 9-methyl-2-(phenylcarbonylamino)decanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCCCC(C)C)N=C(O)c1ccccc1 INCHI=InChI=1S/C19H29NO3/c1-15(2)11-7-4-5-10-14-17(19(22)23-3)20-18(21)16-12-8-6-9-13-16/h6,8-9,12-13,15,17H,4-5,7,10-11,14H2,1-3H3,(H,20,21) INCHIAUX=IRVSABRWYHCZEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115327 SCANS=12893 50.015549 813274.0 51.023319 1043416.0 53.00275 122054.0 53.039051 2635879.0 55.01828 499794.0 57.806801 92887.0 64.485359 74838.0 68.997673 88894.0 69.070259 151682.0 77.038643 1554563.0 81.033707 1908547.0 83.086029 135641.0 90.330254 70382.0 92.395119 79960.0 95.049171 7355342.0 98.01577 80413.0 104.026077 98306.0 104.754341 111066.0 105.033417 256549824.0 105.314529 104140.0 118.064827 458536.0 122.059792 108879.0 134.05928 89957.0 155.688126 72854.0 178.626938 81007.0 213.382355 128002.0 252.551956 89557.0 260.200409 67078668.0 274.216034 159687.0 288.195038 8359863.0 302.210205 511572.0 320.221222 7350954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115328 PEPMASS=342.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 9-methyl-2-(phenylcarbonylamino)decanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCCCC(C)C)N=C(O)c1ccccc1 INCHI=InChI=1S/C19H29NO3/c1-15(2)11-7-4-5-10-14-17(19(22)23-3)20-18(21)16-12-8-6-9-13-16/h6,8-9,12-13,15,17H,4-5,7,10-11,14H2,1-3H3,(H,20,21) INCHIAUX=IRVSABRWYHCZEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115328 SCANS=12894 73.968552 12611.0 82.415878 14355.0 118.675743 15450.0 124.362068 11990.0 143.380539 14076.0 194.158554 16157.0 211.697266 18948.0 248.864899 13464.0 274.094849 14230.0 298.879333 14670.0 342.203491 19034544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115329 PEPMASS=281.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(dimethylamino)phenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C18H20N2O/c1-19(2)17-9-7-15(8-10-17)18(21)20-12-11-14-5-3-4-6-16(14)13-20/h3-10H,11-13H2,1-2H3 INCHIAUX=MFQNJRSFCUSTDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115329 SCANS=12895 54.202629 3276.0 56.800282 3326.0 65.038971 4866.0 67.054672 4454.0 68.049927 3919.0 69.261726 3234.0 70.338867 3816.0 79.049316 7480.0 79.054581 230866.0 80.049767 22189.0 81.03389 66843.0 81.057518 14496.0 82.028954 4840.0 91.054382 110667.0 92.049583 8328.0 92.062187 27965.0 93.070084 86719.0 94.065132 17274.0 95.049149 5744.0 96.080933 74056.0 103.054428 56269.0 104.049316 8531.0 105.057373 142763.0 105.070099 14667.0 106.06501 16099.0 107.07299 120896.0 108.081062 14907.0 109.052147 15632.0 110.060043 18073.0 115.054337 148304.0 116.049217 6341.0 117.069908 347691.0 118.065239 53827.0 119.073212 21804.0 120.080879 280484.0 121.088516 19248.0 124.075813 71533.0 131.072861 21329.0 132.080933 52059.0 133.065384 4668.0 134.06012 671071.0 136.075989 7541.0 136.200272 4610.0 138.090927 6551.0 140.049515 19373.0 142.065262 712812.0 145.051453 6049.0 148.07576 12642765.0 160.07576 1909889.0 183.091507 16799.0 265.134369 43223.0 266.141785 17672.0 281.164734 4894577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115330 PEPMASS=303.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(dimethylamino)phenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C18H20N2O/c1-19(2)17-9-7-15(8-10-17)18(21)20-12-11-14-5-3-4-6-16(14)13-20/h3-10H,11-13H2,1-2H3 INCHIAUX=MFQNJRSFCUSTDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115330 SCANS=12896 50.181961 2162.0 54.244808 2069.0 54.835339 2093.0 72.064346 2247.0 84.95993 12741.0 159.065033 4222.0 197.063278 2338.0 256.884521 3153.0 284.5495 2402.0 303.146667 1029623.0 321.157501 14805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115331 PEPMASS=365.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[3-(6-ethyl-2-phenylchromen-4-ylidene)-3-azapropanoylamino]acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(-c3ccccc3)cc(=NCC(O)=NCC(=O)O)c2c1 INCHI=InChI=1S/C21H20N2O4/c1-2-14-8-9-18-16(10-14)17(22-12-20(24)23-13-21(25)26)11-19(27-18)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/b22-17+ INCHIAUX=JHSSFZOSCURDSR-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115331 SCANS=12897 58.848942 4660.0 61.739071 5396.0 61.74221 5351.0 70.028961 8939.0 72.044693 94546.0 76.81234 11718.0 76.817413 10676.0 91.054527 11469.0 99.985184 4717.0 105.033493 185460.0 107.085327 20748.0 112.155434 5431.0 115.054047 31921.0 116.061958 9016.0 129.06926 9036.0 135.080154 105599.0 156.043945 22876.0 156.080566 29175.0 160.074768 8205.0 165.069946 7470.0 174.09053 44474.0 178.078049 10841.0 179.086182 12216.0 184.075516 315907.0 191.086105 9413.0 202.085785 92274.0 204.058868 12449.0 204.080597 342000.0 205.065781 13037.0 205.088531 67799.0 206.095596 31072.0 210.06459 9509.0 210.180374 6846.0 218.095261 37083.0 219.080124 29039.0 219.104248 91368.0 220.087509 25204.0 230.096115 12253.0 232.073639 77220.0 233.083176 6169130.0 234.090988 214258.0 234.12735 267197.0 234.146744 6076.0 235.074402 93786.0 235.099731 129408.0 238.062042 116038.0 245.09494 8426.0 245.12056 39302.0 246.090729 685074.0 247.098724 1626379.0 248.105377 41029.0 250.122116 846948.0 260.108215 40330.0 261.114868 118714.0 262.122192 27476678.0 263.127991 55564.0 263.225861 7741.0 264.138397 8211.0 266.091827 41415.0 279.09082 8261.0 290.119171 37261.0 307.144409 28294.0 308.127075 376028.0 319.143311 416512.0 320.150757 9838.0 321.159088 20366.0 350.127441 22116.0 365.148895 15809952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115332 PEPMASS=363.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[3-(6-ethyl-2-phenylchromen-4-ylidene)-3-azapropanoylamino]acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(-c3ccccc3)cc(=NCC(O)=NCC(=O)O)c2c1 INCHI=InChI=1S/C21H20N2O4/c1-2-14-8-9-18-16(10-14)17(22-12-20(24)23-13-21(25)26)11-19(27-18)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/b22-17+ INCHIAUX=JHSSFZOSCURDSR-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115332 SCANS=12898 68.419617 2404.0 73.961708 2608.0 74.024567 568721.0 76.850853 2346.0 99.925728 3936.0 100.004013 33305.0 104.297974 3172.0 126.889061 2481.0 161.59111 2484.0 163.258362 2325.0 187.721619 2597.0 188.334427 2264.0 214.442871 2185.0 246.092789 4448.0 281.531586 2346.0 363.135376 55317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115333 PEPMASS=727.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[3-(6-ethyl-2-phenylchromen-4-ylidene)-3-azapropanoylamino]acetic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(-c3ccccc3)cc(=NCC(O)=NCC(=O)O)c2c1 INCHI=InChI=1S/C21H20N2O4/c1-2-14-8-9-18-16(10-14)17(22-12-20(24)23-13-21(25)26)11-19(27-18)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/b22-17+ INCHIAUX=JHSSFZOSCURDSR-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115333 SCANS=12899 53.089321 3505.0 53.257339 3208.0 67.45697 3366.0 74.02446 1591012.0 82.668518 3040.0 83.024696 5208.0 100.004089 104796.0 146.06073 6646.0 235.111984 4458.0 246.091324 26356.0 262.123779 38541.0 270.870636 3464.0 279.088867 4517.0 363.135284 880204.0 515.874939 3431.0 552.404175 3471.0 605.010193 4149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115334 PEPMASS=387.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[3-(6-ethyl-2-phenylchromen-4-ylidene)-3-azapropanoylamino]acetic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(-c3ccccc3)cc(=NCC(O)=NCC(=O)O)c2c1 INCHI=InChI=1S/C21H20N2O4/c1-2-14-8-9-18-16(10-14)17(22-12-20(24)23-13-21(25)26)11-19(27-18)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,23,24)(H,25,26)/b22-17+ INCHIAUX=JHSSFZOSCURDSR-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115334 SCANS=12900 64.108414 2397.0 65.978401 2330.0 66.745789 2532.0 73.455276 2586.0 85.305832 2449.0 98.021408 41646.0 130.793091 2351.0 153.99823 2532.0 156.305908 2380.0 166.689651 2660.0 168.812576 2487.0 172.064606 2503.0 233.083221 72743.0 234.127304 40030.0 235.11264 2825.0 246.092575 2987.0 247.100342 4605.0 262.122162 64994.0 272.104797 35251.0 290.117157 63357.0 312.099274 3532.0 313.13266 3784.0 330.109711 9382.0 343.140808 10408.0 369.122437 5201.0 387.131165 505154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115335 PEPMASS=167.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115335 SCANS=12901 56.38472 638869.0 58.236198 665150.0 71.082901 748272.0 86.747177 815144.0 92.024437 820263.0 92.361557 784741.0 94.040314 3662624.0 99.001228 3310725.0 106.040489 5951603.0 109.222153 837910.0 119.0354 30300360.0 119.818947 714736.0 121.05101 6193387.0 124.050308 5791719.0 125.004349 5355812.0 126.012154 74335824.0 133.051071 8000449.0 134.05867 46921940.0 137.045273 7234303.0 140.027908 3487849.0 151.06131 5042159.0 152.015045 66281008.0 167.038574 568173696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115336 PEPMASS=167.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115336 SCANS=12902 55.451771 2713.0 56.713261 2952.0 56.965229 8135.0 60.046169 3203.0 61.011051 107535.0 62.018799 34948.0 62.99028 62193.0 64.014587 4657.0 67.02977 3130.0 71.952164 7234.0 71.990448 4672.0 72.937492 16859.0 75.241692 3128.0 75.944931 5585.0 78.013527 73083.0 79.021461 60047.0 81.01722 4323.0 82.380043 3219.0 84.959839 848851.0 88.952637 95745.0 89.939636 4981.0 90.94783 5176.0 92.354271 3924.0 94.039864 39137.0 97.007423 18804.0 98.005966 3374.0 99.001152 40283.0 102.947739 5718.0 102.970016 125213.0 106.039787 60718.0 106.962967 15750.0 108.056084 4116.0 113.016724 16580.0 114.985733 25345.0 116.487587 3708.0 118.623787 4147.0 119.035103 407300.0 120.044029 4061.0 120.980728 22524.0 121.050797 89410.0 123.99086 14936.0 124.050308 113196.0 124.991364 11622.0 125.003937 40193.0 125.491058 7166.0 126.011909 1117595.0 133.050812 151526.0 134.058548 740735.0 134.919357 6918.0 134.956482 5020.0 137.045593 124067.0 138.01236 5790.0 139.000351 33140.0 140.027451 51086.0 141.015671 39630.0 141.988892 3868.0 143.996506 24310.0 144.988434 11805.0 150.012589 6574.0 150.950134 27022.0 151.061356 89252.0 152.014938 902804.0 157.010788 239668.0 166.481522 16266.0 167.038422 11991266.0 167.59848 17958.0 168.961166 7799.0 178.945969 7985.0 180.028259 4672.0 185.005783 55007.0 185.964081 6034.0 196.955307 13497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115337 PEPMASS=165.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115337 SCANS=12903 59.796188 161937.0 60.574451 186471.0 87.793968 179772.0 88.458778 185458.0 117.020782 1699057.0 119.027679 361494.0 119.036377 7297803.0 122.989906 407363.0 132.043976 960810.0 147.393188 202948.0 150.000626 100479544.0 165.024109 91070344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115338 PEPMASS=165.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115338 SCANS=12904 78.958511 3023.0 85.526871 2739.0 96.960091 21325.0 96.969559 11461.0 108.937279 19412.0 117.020721 17944.0 119.036171 101129.0 121.029953 22803.0 122.989929 4438.0 132.044235 11589.0 136.202408 2431.0 136.932312 111890.0 137.024353 20182.0 150.000534 1651085.0 151.210938 2374.0 155.171494 2794.0 157.957245 2533.0 164.0336 3709.0 164.89595 9659.0 165.024033 1743206.0 168.674332 2236.0 207.821167 6103.0 207.843811 4614.0 225.055817 2816.0 236.2845 2744.0 249.082535 2320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115339 PEPMASS=189.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115339 SCANS=12905 56.965199 125793.0 56.968239 5388.0 61.01104 9446.0 62.01852 2375.0 62.990311 3915.0 63.519699 2737.0 63.691441 2655.0 66.728706 2691.0 67.993767 2753.0 70.98069 12995.0 71.95208 17703.0 72.937477 5554.0 73.937157 2596.0 74.975632 10981.0 76.998642 6003.0 77.637848 2454.0 78.013947 3416.0 79.021423 42836.0 84.960068 3683.0 86.003693 5848.0 104.480003 2196.0 108.99424 5654.0 110.011528 2439.0 113.007103 4823.0 117.021439 2478.0 117.999527 5964.0 119.918694 36374.0 122.012337 10002.0 127.004204 64035.0 131.008698 4636.0 136.009781 542721.0 136.511444 26237.0 137.012085 5395.0 137.929535 19549.0 138.013458 3875.0 140.489426 10154.0 145.015076 621786.0 145.51709 44072.0 146.016693 4774.0 147.517639 25211.0 148.000168 31706.0 149.494232 56719.0 149.996338 3404.0 150.010529 3062.0 150.031204 45347.0 154.020264 50725.0 154.521805 3048.0 155.939911 12363.0 156.523209 16637.0 157.006104 171663.0 157.020981 5839.0 157.508102 12282.0 158.499649 459604.0 159.001465 35710.0 159.017487 16359.0 160.497803 3680.0 161.002014 5347.0 166.011398 1006452.0 166.512924 86343.0 167.01387 4924.0 167.504868 271134.0 168.00679 25894.0 168.514053 17938.0 170.007248 20876.0 173.950348 3257.0 175.016647 235451.0 175.518204 16920.0 177.51944 69242.0 178.025787 260308.0 179.013168 6014.0 179.030029 14742.0 184.020523 3640.0 186.524216 9210.0 187.035065 4754.0 189.020218 238781.0 189.095718 3521.0 234.819214 2704.0 253.001999 4913.0 271.014679 3482.0 291.634155 2827.0 294.631226 2832.0 331.911163 3195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115340 PEPMASS=189.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)purine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=UIJIQXGRFSPYQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115340 SCANS=12906 60.529362 8695.0 73.232147 8397.0 111.480667 8430.0 118.63707 9787.0 144.958511 9716.0 162.05481 15997.0 171.055069 102963.0 189.020615 223543.0 189.065002 39018.0 190.049103 8860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115341 PEPMASS=338.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lobeline hydrochloride CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20?,21?/m0/s1 INCHIAUX=MXYUKLILVYORSK-MWXLCCTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115341 SCANS=12907 55.018219 7981.0 56.049931 9453.0 58.029099 5789.0 58.065479 63267.0 62.369629 4842.0 65.038834 4494.0 67.042053 10832.0 67.054604 114244.0 68.049812 306061.0 69.033943 6991.0 69.070236 25560.0 70.065437 788406.0 70.660027 4911.0 74.790527 5282.0 77.038857 27260.0 79.054466 415367.0 80.049667 49610.0 81.033607 52169.0 81.05751 226705.0 81.070038 27645.0 82.06517 119252.0 83.073174 6775.0 84.081039 9998.0 91.054298 728940.0 94.065193 588807.0 95.049301 58024.0 95.073036 7185.0 95.837914 6467.0 96.080803 16656864.0 96.324516 9506.0 98.096336 2152126.0 102.843468 4494.0 103.054237 31560.0 104.274551 4773.0 105.033379 5097241.0 105.069412 46901.0 107.049026 162297.0 107.057121 6522.0 107.073013 5327.0 108.080566 215294.0 109.088463 470384.0 110.096413 66717.0 114.091248 186061.0 115.054008 41929.0 116.061836 4992.0 117.069633 120704.0 118.064827 8291.0 120.080261 10310.0 122.096703 5397.0 128.061829 137507.0 129.069626 109064.0 131.085464 101899.0 133.06459 10541.0 136.075821 9919.0 141.069748 100325.0 143.085419 472727.0 146.096542 37228.0 148.111954 41195.0 154.078156 11103.0 155.085342 7068.0 157.064377 9763.0 157.100983 20927.0 159.080231 113896.0 162.091858 8175.0 167.085342 29698.0 169.100403 21133.0 170.095154 35659.0 172.111771 8134.0 174.12735 28499.0 179.510437 5991.0 184.112457 8410.0 185.095917 21794.0 185.118881 10277.0 187.111801 9180.0 188.106369 74228.0 198.127838 49465.0 200.143097 1629817.0 216.138031 1593209.0 218.153564 822381.0 250.854126 4131.0 314.881653 6689.0 320.200195 705517.0 336.610443 6887.0 338.210754 9837692.0 339.823212 6260.0 360.152893 5176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115342 PEPMASS=360.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lobeline hydrochloride CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20?,21?/m0/s1 INCHIAUX=MXYUKLILVYORSK-MWXLCCTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115342 SCANS=12908 55.87077 2400.0 70.065376 38072.0 73.947983 2380.0 79.054489 4379.0 80.262878 2523.0 83.153549 2492.0 92.370399 2998.0 94.065041 3578.0 96.080727 218384.0 97.971909 2594.0 98.096367 541748.0 107.049149 13843.0 114.091331 49630.0 120.078461 4859.0 143.046631 77235.0 143.085358 23570.0 218.153641 176045.0 240.135437 544936.0 258.145935 3411.0 281.162933 3806.0 318.905029 3304.0 360.192688 255030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115343 PEPMASS=320.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lobeline hydrochloride CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20?,21?/m0/s1 INCHIAUX=MXYUKLILVYORSK-MWXLCCTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115343 SCANS=12909 51.023251 3561.0 53.03907 26580.0 56.05006 6977.0 66.223572 2762.0 67.054588 20554.0 68.049789 40091.0 69.320488 3096.0 70.065392 45935.0 79.054337 40203.0 81.033653 11938.0 81.057426 29358.0 81.070099 5015.0 82.065277 67116.0 91.054237 357662.0 92.361267 3167.0 94.06514 80687.0 95.049316 10252.0 96.080742 2441798.0 103.054131 18994.0 105.033363 683477.0 105.069359 28378.0 107.07267 3885.0 108.080658 122407.0 109.088493 273553.0 110.096413 38797.0 115.053802 6419.0 117.069603 49802.0 118.630333 3354.0 124.111923 4946.0 128.061783 17655.0 129.069473 37465.0 131.085388 37116.0 141.069687 26660.0 142.07724 3058.0 143.085464 66868.0 144.080276 2880.0 146.096405 20771.0 148.112045 20599.0 149.21608 3102.0 154.07785 3057.0 155.084366 3791.0 157.101318 4399.0 159.079956 14803.0 162.090912 4514.0 167.085602 3580.0 169.100433 3369.0 174.127518 19252.0 184.111862 4906.0 198.12738 21689.0 199.13533 3369.0 200.143051 932632.0 202.1203 5226.0 216.138 773365.0 253.645874 2724.0 268.258942 3307.0 320.200134 1504064.0 326.717621 2812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115344 PEPMASS=430.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-benzothiazol-2-yl-3-methyl-4-({[2-(2-methylindol-3-yl)ethyl]amino}ethylidene )-1,2-diazolin-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C24H23N5OS/c1-14-17(18-8-4-5-9-19(18)26-14)12-13-25-15(2)22-16(3)28-29(23(22)30)24-27-20-10-6-7-11-21(20)31-24/h4-11,25-26H,12-13H2,1-3H3/b22-15+ INCHIAUX=FQLVCNZBDVLHNO-PXLXIMEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115344 SCANS=12910 55.01823 5318.0 57.003979 3596.0 65.039093 4359.0 66.732407 3993.0 67.018227 5563.0 68.049744 28835.0 78.034142 4527.0 80.04969 22745.0 91.05423 38363.0 92.359581 4230.0 96.044296 5384.0 106.028481 6613.0 108.044472 27894.0 109.01088 8504.0 114.876427 4203.0 115.054138 60529.0 116.062111 15705.0 117.057243 90122.0 117.069771 143198.0 118.065201 18039.0 124.021309 16711.0 129.069717 8943.0 130.054825 7775.0 130.065155 143156.0 131.07338 20427.0 131.085358 125440.0 132.080521 8074.0 136.021561 48672.0 141.069809 98628.0 142.065353 25319.0 143.072968 2298895.0 148.022079 4308.0 149.017075 36357.0 150.000931 7358.0 151.032166 7476.0 152.016907 7281.0 156.080597 25329.0 157.088531 60676.0 158.096436 8537575.0 159.09169 15414.0 160.021286 34405.0 160.075516 5604.0 161.016495 38397.0 163.03212 8782.0 167.073547 8140.0 169.075989 17009.0 174.037262 6849.0 175.032791 98402.0 176.026657 5713.0 177.011581 25779.0 179.02771 5447.0 186.036789 16148.0 187.032379 422551.0 188.040009 19165.0 189.335037 4492.0 190.042877 24270.0 199.047165 5134.0 200.053146 32366.0 201.047974 337688.0 211.032135 79599.0 213.049759 48902.0 214.041336 4794.0 215.027374 71114.0 223.072617 29981.0 224.082184 17543.0 228.058823 223855.0 229.042862 15890.0 232.05365 18453.0 241.031525 31882.0 256.053711 3969903.0 258.071442 6949.0 273.080078 691110.0 370.295715 4060.0 430.16922 6481735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115345 PEPMASS=428.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-benzothiazol-2-yl-3-methyl-4-({[2-(2-methylindol-3-yl)ethyl]amino}ethylidene )-1,2-diazolin-5-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C24H23N5OS/c1-14-17(18-8-4-5-9-19(18)26-14)12-13-25-15(2)22-16(3)28-29(23(22)30)24-27-20-10-6-7-11-21(20)31-24/h4-11,25-26H,12-13H2,1-3H3/b22-15+ INCHIAUX=FQLVCNZBDVLHNO-PXLXIMEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115345 SCANS=12911 53.438938 2640.0 54.968712 3077.0 57.97509 4599.0 63.912361 3022.0 65.998009 10823.0 67.018547 25441.0 82.029404 13352.0 93.04509 4580.0 95.06086 20162.0 104.300171 3351.0 121.039864 4832.0 127.296928 3352.0 129.742279 3140.0 130.066055 3353.0 134.006699 287364.0 137.004395 4148.0 138.806412 2990.0 142.065369 3101.0 148.009781 228673.0 149.017471 614876.0 154.109421 2992.0 157.990173 3793.0 168.044846 5650.0 170.060852 61337.0 171.091721 7634.0 173.01741 6115.0 174.038574 27481.0 175.46608 3334.0 176.028061 3905.0 190.00769 34239.0 196.050812 6780.0 197.059052 212975.0 197.079819 6948.0 198.066925 110987.0 201.02536 6731.0 202.032578 90276.0 203.027161 5636.0 204.058075 3499.0 215.016708 5912.0 228.059845 20053.0 229.030777 4385.0 229.774002 3692.0 230.03891 381439.0 240.059875 35189.0 242.039474 4030.0 255.034378 106229.0 256.055389 5797.0 258.070496 5700.0 269.050812 32541.0 271.065765 2282610.0 283.065704 183174.0 283.095184 3471.0 285.080933 79801.0 291.88205 11806.0 316.064636 3202.0 343.98172 4869.0 428.154663 1522754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115346 PEPMASS=452.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-benzothiazol-2-yl-3-methyl-4-({[2-(2-methylindol-3-yl)ethyl]amino}ethylidene )-1,2-diazolin-5-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C24H23N5OS/c1-14-17(18-8-4-5-9-19(18)26-14)12-13-25-15(2)22-16(3)28-29(23(22)30)24-27-20-10-6-7-11-21(20)31-24/h4-11,25-26H,12-13H2,1-3H3/b22-15+ INCHIAUX=FQLVCNZBDVLHNO-PXLXIMEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115346 SCANS=12912 54.282829 3509.0 66.742264 3364.0 67.306862 3638.0 91.054558 7102.0 93.071083 3856.0 104.28746 4576.0 115.05423 9514.0 116.062866 4084.0 117.057327 19586.0 117.069817 29813.0 119.050117 4285.0 129.069214 4985.0 130.065475 30087.0 131.085464 35456.0 137.070312 5582.0 141.069656 25002.0 142.652023 3779.0 143.072922 525588.0 157.088837 17110.0 158.096466 2199521.0 210.911484 6593.0 254.034836 29267.0 278.035645 1236815.0 293.047729 30572.0 293.291595 4743.0 295.062134 132711.0 307.065796 4968.0 319.062439 9073.0 449.674622 17840.0 451.144409 5468.0 452.151184 14554772.0 454.648285 17196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115347 PEPMASS=857.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-benzothiazol-2-yl-3-methyl-4-({[2-(2-methylindol-3-yl)ethyl]amino}ethylidene )-1,2-diazolin-5-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C24H23N5OS/c1-14-17(18-8-4-5-9-19(18)26-14)12-13-25-15(2)22-16(3)28-29(23(22)30)24-27-20-10-6-7-11-21(20)31-24/h4-11,25-26H,12-13H2,1-3H3/b22-15+ INCHIAUX=FQLVCNZBDVLHNO-PXLXIMEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115347 SCANS=12913 66.748672 3252.0 73.823753 3366.0 82.405167 4532.0 90.470787 3166.0 92.385292 4105.0 104.293823 3528.0 104.305069 3301.0 134.006989 7584.0 148.010406 7454.0 149.017853 20670.0 161.556442 4337.0 197.05983 13761.0 230.038864 22874.0 250.372513 3558.0 271.065887 130422.0 283.066742 13839.0 353.378632 3313.0 393.918488 4281.0 428.154358 160303.0 428.220978 7268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115348 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccccc2OC)c(OC)c1 INCHI=InChI=1S/C17H19NO4/c1-20-13-8-9-14(16(11-13)22-3)18-17(19)10-12-6-4-5-7-15(12)21-2/h4-9,11H,10H2,1-3H3,(H,18,19) INCHIAUX=AIZSIYJMBSZKFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115348 SCANS=12914 50.3027 2824.0 53.038971 5525.0 55.018398 3425.0 55.727161 3209.0 62.019001 5531.0 65.039017 163495.0 65.042847 7567.0 66.731163 3366.0 67.054604 82944.0 71.593567 3086.0 73.940063 3858.0 77.039047 4635.0 78.046837 23242.0 81.033684 4944.0 91.054398 1515011.0 93.070007 725740.0 94.065376 4405.0 95.049294 55232.0 106.041328 322640.0 107.036682 4189.0 107.049103 42512.0 108.044701 5647.0 109.064819 230464.0 109.955582 3298.0 118.636627 3674.0 119.060432 141621.0 119.070221 4756.0 120.721313 3615.0 121.064796 4735384.0 121.409737 4254.0 122.059967 430577.0 123.067757 140687.0 124.039413 148323.0 124.05191 213622.0 132.080795 6766.0 138.054962 15462.0 139.06279 1469070.0 147.068604 5267.0 153.078857 11524.0 153.593506 4879.0 154.086197 6056074.0 154.581863 4368.0 197.831467 3595.0 223.942474 17232.0 302.138275 534361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115349 PEPMASS=324.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(2-methoxyphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccccc2OC)c(OC)c1 INCHI=InChI=1S/C17H19NO4/c1-20-13-8-9-14(16(11-13)22-3)18-17(19)10-12-6-4-5-7-15(12)21-2/h4-9,11H,10H2,1-3H3,(H,18,19) INCHIAUX=AIZSIYJMBSZKFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115349 SCANS=12915 51.22731 2270.0 65.230453 2198.0 65.27626 2128.0 75.933937 2103.0 81.566307 2249.0 84.960228 3184.0 92.366623 3159.0 94.243912 2345.0 105.271858 2586.0 118.640923 3054.0 167.776352 2161.0 173.787872 2478.0 185.383011 2426.0 324.12027 1433518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115350 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115350 SCANS=12916 59.449371 2351.0 61.135208 2221.0 66.737251 1993.0 73.941933 1967.0 73.949059 2281.0 78.320648 1941.0 82.391243 2121.0 91.018883 21076.0 93.034538 58988.0 98.95295 2211.0 102.956917 26830.0 117.034477 13600.0 119.050293 356907.0 121.029518 2784.0 133.029724 12883.0 135.008881 8747.0 139.040146 2986.0 145.029663 10582.0 151.055954 4151.0 153.019104 4440.0 154.063522 3557.0 155.733856 2261.0 165.070709 20014.0 169.066391 2610.0 181.898438 3452.0 193.065704 56516.0 195.082672 3484.0 195.138748 21575.0 196.68811 2158.0 197.060944 12450.0 211.078659 3184.0 212.618896 2825.0 220.053589 29835.0 221.060745 313403.0 239.071457 132622.0 248.014694 2481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115351 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115351 SCANS=12917 51.136761 3747.0 53.002762 5411.0 55.018341 23400.0 56.965279 14486.0 60.967991 4399.0 65.038986 454982.0 68.997498 9288.0 71.952316 5637.0 80.026283 7406.0 82.387688 4943.0 84.959938 1079131.0 91.054764 28081.0 93.033577 201245.0 95.049271 5874.0 98.036217 88148.0 102.970207 166589.0 103.054123 85706.0 104.269119 4757.0 111.044189 78635.0 119.049187 24461.0 120.02076 4545.0 120.684639 8513.0 121.028473 22684586.0 121.373802 8767.0 125.986031 16313.0 129.069244 4736.0 131.048859 7955.0 134.978775 17160.0 139.039383 37381.0 147.043808 107517.0 147.949463 5634.0 152.061691 17841.0 152.988876 16315.0 153.069977 125771.0 157.064407 8293.0 162.973587 195730.0 165.069458 9104.0 167.08493 44052.0 171.080154 24067.0 177.068802 14856.0 180.984146 697598.0 181.064835 112002.0 185.059509 6345.0 195.080429 50536.0 197.058594 7919.0 198.068359 7217.0 198.994766 63633.0 199.075302 564892.0 203.999832 70436.0 209.070801 20606.0 218.041794 7490.0 223.075211 1278502.0 226.062576 48538.0 235.095383 4338.0 241.085739 884494.0 307.657745 3934.0 329.838074 5115.0 460.172485 4796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115352 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115352 SCANS=12918 51.178471 2192.0 58.38147 2035.0 73.977814 2744.0 88.890923 2449.0 93.725906 1855.0 102.956886 16454.0 104.320221 2822.0 108.021698 4853.0 115.920647 3572.0 119.050247 119370.0 128.160858 2209.0 145.029419 2755.0 147.008896 2197.0 147.044785 2576.0 161.024704 13487.0 165.070801 3919.0 180.160233 2546.0 193.066437 11536.0 211.077621 10790.0 220.052505 3306.0 221.060852 56598.0 237.056931 2902.0 239.071274 91991.0 239.097885 3629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115353 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115353 SCANS=12919 53.039291 2950.0 55.018459 4289.0 61.36726 2572.0 65.038979 80492.0 69.676247 2335.0 71.396858 2522.0 80.831841 2639.0 82.413147 3336.0 91.054329 145217.0 93.0336 42458.0 95.049263 58526.0 98.036232 5553.0 103.054123 17418.0 104.306213 3507.0 107.049004 11869.0 111.044182 23518.0 119.049103 224508.0 121.028389 1154891.0 123.044052 5193.0 129.033249 4638.0 131.049133 15616.0 136.24057 3135.0 137.023148 20935.0 137.041428 2648.0 139.039017 4431.0 147.043915 485154.0 152.062012 42566.0 153.069656 27053.0 157.064407 2649.0 165.069489 38362.0 166.077545 17316.0 167.069412 5569.0 167.085388 146662.0 169.064774 4173.0 176.061707 12576.0 177.069687 83959.0 178.077652 19419.0 179.084915 3405.0 181.047562 5137.0 181.064056 39903.0 194.072922 13465.0 195.080307 231535.0 197.058853 10576.0 198.067535 15860.0 199.07579 5568.0 205.06488 12195.0 213.090424 4973.0 223.075134 447936.0 226.062195 185777.0 241.085602 680278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115354 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115354 SCANS=12920 50.602032 2701.0 52.19508 3102.0 53.039082 3634.0 55.01841 6924.0 56.821331 3033.0 56.965248 27842.0 65.038971 3358.0 79.021492 18569.0 94.041733 5574.0 95.049477 5900.0 103.054298 17462.0 104.265831 5062.0 105.03315 5474.0 119.959961 3561.0 120.0149 6962.0 120.516144 4088.0 121.028343 28551.0 122.51738 7742.0 128.062073 7037.0 129.506638 5030.0 131.522232 5563.0 139.054794 4026.0 141.069794 17534.0 147.044464 5548.0 151.054642 4873.0 152.062042 637982.0 153.069855 37627.0 155.04985 13290.0 158.969925 12750.0 165.069855 579558.0 166.077728 245954.0 167.085556 749450.0 168.057388 4712.0 169.065063 42895.0 174.984924 14116.0 176.062103 90643.0 176.980652 351063.0 177.069839 201618.0 178.077774 224891.0 179.084457 4748.0 181.064743 61495.0 181.985046 5299.0 193.065399 5550.0 194.072708 121692.0 194.991409 79802.0 195.08046 912719.0 199.95311 5238.0 199.996613 201616.0 205.063797 34725.0 206.073364 3612.0 221.059647 18723.0 222.063354 99853.0 223.075287 13829176.0 224.078583 13856.0 225.043015 38493.0 227.021851 7171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115355 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115355 SCANS=12921 55.58028 2014.0 69.584877 1931.0 73.126717 2129.0 73.976143 2370.0 80.944717 2105.0 82.422943 2440.0 119.050041 34150.0 120.961998 4513.0 148.956543 4947.0 158.809036 2221.0 165.071167 9630.0 178.992874 2588.0 183.660583 2253.0 193.065918 28889.0 211.077759 3216.0 216.989746 4382.0 220.053665 13374.0 221.060898 206588.0 239.071396 66350.0 244.984329 3301.0 253.136139 2930.0 264.990173 4378.0 277.417847 2293.0 284.980347 3212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115356 PEPMASS=479.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115356 SCANS=12922 54.128429 2476.0 57.397228 2218.0 63.700241 2495.0 73.955338 2650.0 82.065681 2233.0 85.83046 2605.0 93.405968 2769.0 112.422752 2307.0 118.656227 2596.0 119.050537 5566.0 136.213287 3263.0 211.203888 3437.0 223.023102 3189.0 239.072159 4254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115357 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,2'-Dihydroxychalcone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(O)c1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-5-3-4-11(10-12)8-9-15(18)13-6-1-2-7-14(13)17/h1-10,16-17H/b9-8+ INCHIAUX=BLEVPIDFNNFTHJ-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115357 SCANS=12923 51.50631 2517.0 55.71722 2418.0 56.96524 54385.0 62.182522 2331.0 70.179893 2543.0 80.079193 2372.0 82.409477 2757.0 84.623672 2467.0 91.054359 6144.0 92.057869 3677.0 111.009666 4442.0 111.512077 3804.0 119.049187 15809.0 120.014771 20260.0 120.052551 4125.0 120.516533 15323.0 129.019409 2501.0 132.024658 2860.0 134.51387 2483.0 141.06987 10205.0 147.043869 40107.0 148.047287 28130.0 149.023712 3926.0 149.785065 2606.0 152.061951 220248.0 153.069748 91969.0 158.532089 16660.0 159.030472 2567.0 165.069809 214177.0 166.077515 83645.0 167.085434 554591.0 167.537613 9840.0 168.037964 3202.0 169.016632 12251.0 169.064087 28139.0 169.537521 3129.0 170.04068 14710.0 176.061951 116802.0 176.980423 16658.0 177.069717 362414.0 178.07756 81522.0 178.543945 3957.0 179.04509 10797.0 179.085236 18860.0 181.046616 5088.0 181.064651 140227.0 181.547852 5932.0 183.080536 6019.0 187.027466 14161.0 193.076675 3873.0 194.072464 83760.0 195.080322 556430.0 199.996445 10216.0 205.063782 67878.0 205.081192 3207.0 223.075134 919228.0 225.043137 17870.0 227.021973 3444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115358 PEPMASS=309.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[4-(N,N-diethylcarbamoyl)-2-methoxyphenoxy]ethyl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCCN=C(C)O)c(OC)c1 INCHI=InChI=1S/C16H24N2O4/c1-5-18(6-2)16(20)13-7-8-14(15(11-13)21-4)22-10-9-17-12(3)19/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,19) INCHIAUX=HVVXFBIHFZYWHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115358 SCANS=12924 56.370251 2753.0 62.682232 3249.0 65.038849 5731.0 67.054573 11298.0 67.253708 2891.0 71.013283 3332.0 72.044647 318531.0 74.096657 172364.0 75.125954 3143.0 84.020683 4920.0 84.431847 2713.0 84.959999 3188.0 85.028427 5721.0 86.060127 871228.0 95.012627 5349.0 95.048553 4146.0 100.075562 312879.0 101.574203 2839.0 103.115097 3179.0 104.610802 2977.0 108.020576 6918.0 111.827202 2973.0 112.015244 6188.0 115.262207 2685.0 119.489998 2880.0 123.044899 3354.0 131.536728 2884.0 136.014893 4067.0 141.054382 31115.0 151.038681 3111904.0 152.065414 2876.0 186.502136 2981.0 224.127609 995169.0 236.091202 106821.0 267.168732 21315.0 309.179901 346818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115359 PEPMASS=331.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[4-(N,N-diethylcarbamoyl)-2-methoxyphenoxy]ethyl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCCN=C(C)O)c(OC)c1 INCHI=InChI=1S/C16H24N2O4/c1-5-18(6-2)16(20)13-7-8-14(15(11-13)21-4)22-10-9-17-12(3)19/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,19) INCHIAUX=HVVXFBIHFZYWHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115359 SCANS=12925 73.947227 2639.0 84.959518 3472.0 86.09639 19065.0 98.983841 15134.0 109.593964 2630.0 155.908417 2881.0 173.020523 4464.0 228.062531 3892.0 246.109467 21076.0 331.161957 3343662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115360 PEPMASS=169.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9H-Pyrido[3,4-B]indole CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)[nH]c1cnccc12 INCHI=InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H INCHIAUX=AIFRHYZBTHREPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115360 SCANS=12926 63.02322 3112.0 67.054588 6489.0 72.735481 3945.0 72.937622 3542.0 81.069992 7651.0 86.955849 5015.0 109.064552 4623.0 114.04631 4994.0 115.054008 258250.0 140.050049 5926.0 142.06488 140585.0 148.09436 7295.0 148.593521 5665.0 160.074768 15678.0 168.068207 198601.0 169.07576 31001232.0 169.64447 6528.0 185.070496 17060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115361 PEPMASS=167.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9H-Pyrido[3,4-B]indole CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)[nH]c1cnccc12 INCHI=InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H INCHIAUX=AIFRHYZBTHREPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115361 SCANS=12927 71.784576 2049.0 73.404381 2090.0 73.971642 1946.0 82.416603 2155.0 110.934227 3788.0 118.677078 1838.0 136.240738 2135.0 138.929062 29268.0 139.495728 2091.0 167.061356 570768.0 245.908676 2028.0 252.272675 2265.0 271.12674 2133.0 287.584625 2554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115362 PEPMASS=168.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9H-Pyrido[3,4-B]indole CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)[nH]c1cnccc12 INCHI=InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H INCHIAUX=AIFRHYZBTHREPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115362 SCANS=12928 55.054588 3668.0 56.965099 3003.0 65.657677 2060.0 67.033546 1789.0 67.054543 14121.0 71.691559 1895.0 82.065681 2890.0 84.959839 46016.0 85.963226 8549.0 100.046951 3067.0 101.054604 2472.0 102.969948 2947.0 109.100861 2431.0 113.963997 3794.0 130.06517 3116.0 131.974823 2571.0 136.462051 2331.0 144.966049 3542.0 148.093582 51016.0 158.058731 2791.0 159.067505 20872.0 159.091568 11174.0 168.068039 79983.0 169.075806 153393.0 187.086655 12317.0 293.716125 2245.0 294.734619 2469.0 352.713074 1936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115363 PEPMASS=384.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(phenylcarbonyl)benzimidazolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)c1nc2ccccc2n1CC(O)=NCCc1ccccc1 INCHI=InChI=1S/C24H21N3O2/c28-22(25-16-15-18-9-3-1-4-10-18)17-27-21-14-8-7-13-20(21)26-24(27)23(29)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,28) INCHIAUX=PXHLOLMVLMSNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115363 SCANS=12929 50.015511 272818.0 51.023281 238351.0 53.039009 257691.0 53.41254 26489.0 55.01823 110514.0 66.734619 26140.0 77.038559 537366.0 77.042671 32005.0 79.054489 842039.0 81.03363 511780.0 91.054237 1256830.0 93.070168 64908.0 95.049103 1670466.0 101.321823 25198.0 103.054108 741057.0 103.061928 35132.0 104.049393 152326.0 104.755013 66249.0 105.033363 74010568.0 105.069649 12047247.0 105.313148 65671.0 115.054039 463193.0 117.069618 1621357.0 118.064758 129588.0 119.060013 50705.0 119.072807 144312.0 120.080513 292248.0 121.064278 345597.0 131.060165 875462.0 132.068085 310743.0 133.064255 44049.0 134.096283 630971.0 144.080673 168981.0 145.064667 214378.0 157.062897 114259.0 158.070908 431730.0 159.054962 485688.0 162.055099 38453.0 162.090744 46425.0 163.049866 1334943.0 168.473373 27547.0 177.065231 449877.0 198.662354 28215.0 202.061249 281929.0 206.083679 252343.0 207.091202 2122146.0 208.478638 64187.0 219.091492 40260.0 223.086044 3248863.0 234.078308 438350.0 235.085953 13866921.0 237.101624 158199.0 262.132629 61621.0 263.08075 1832794.0 306.122955 48532.0 380.558136 29765.0 382.223083 35910.0 384.169464 45697280.0 386.129669 43468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115364 PEPMASS=406.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(phenylcarbonyl)benzimidazolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)c1nc2ccccc2n1CC(O)=NCCc1ccccc1 INCHI=InChI=1S/C24H21N3O2/c28-22(25-16-15-18-9-3-1-4-10-18)17-27-21-14-8-7-13-20(21)26-24(27)23(29)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,28) INCHIAUX=PXHLOLMVLMSNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115364 SCANS=12930 88.168716 2373.0 92.371101 2865.0 109.456253 2531.0 118.646507 3253.0 130.055878 2721.0 209.082581 11460.0 239.092316 5339.0 406.151611 1162881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115365 PEPMASS=428.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(phenylcarbonyl)benzimidazolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)c1nc2ccccc2n1CC(O)=NCCc1ccccc1 INCHI=InChI=1S/C24H21N3O2/c28-22(25-16-15-18-9-3-1-4-10-18)17-27-21-14-8-7-13-20(21)26-24(27)23(29)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,28) INCHIAUX=PXHLOLMVLMSNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115365 SCANS=12931 63.188911 2024.0 92.384933 3171.0 103.95681 2372.0 104.295677 2163.0 109.678497 2186.0 132.966003 2270.0 136.222824 2790.0 145.040817 5032.0 147.056549 2725.0 157.040146 2494.0 185.412216 2814.0 193.991241 2471.0 205.077057 9083.0 207.09288 4369.0 208.366516 11044.0 221.072525 12491.0 233.071777 37224.0 235.087646 42676.0 283.371704 2479.0 291.883942 5365.0 329.583588 2569.0 343.983551 9569.0 382.156006 67706.0 592.240112 3159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115366 PEPMASS=418.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(phenylcarbonyl)benzimidazolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)c1nc2ccccc2n1CC(O)=NCCc1ccccc1 INCHI=InChI=1S/C24H21N3O2/c28-22(25-16-15-18-9-3-1-4-10-18)17-27-21-14-8-7-13-20(21)26-24(27)23(29)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,25,28) INCHIAUX=PXHLOLMVLMSNKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115366 SCANS=12932 52.451569 2155.0 71.850342 2643.0 73.713364 2205.0 93.289413 2578.0 97.996277 2467.0 104.28994 3541.0 118.65522 2873.0 144.036987 2598.0 146.960983 5663.0 147.614883 2511.0 155.061905 14904.0 198.7164 2624.0 215.054306 2486.0 225.079178 14276.0 418.135895 9632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115367 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Ajmaline, rauwolfine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14-,15-,16?,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-WFCAXKOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115367 SCANS=12933 55.054729 24425.0 55.162689 4110.0 56.049961 94931.0 57.034081 24314.0 58.065571 6208.0 67.054588 64289.0 68.04995 29544.0 69.03392 25388.0 69.07019 20967.0 69.279694 3718.0 70.065529 9411.0 71.049454 7231.0 72.044693 29129.0 72.081169 70887.0 78.208809 3647.0 79.054489 106029.0 80.049751 264429.0 81.033707 25506.0 81.057518 10027.0 81.070091 144877.0 82.065353 134272.0 82.403168 5985.0 83.04911 30781.0 83.085907 6098.0 84.044647 56488.0 84.080887 62040.0 84.959602 4377.0 85.644737 4008.0 88.07563 6364.0 91.054337 77700.0 93.057297 18705.0 93.069992 127247.0 94.065231 56720.0 95.049271 8395.0 95.072746 4503.0 95.085487 44876.0 96.04409 7470.0 96.080811 35467.0 97.064697 19755.0 98.09655 47099.0 98.984077 51512.0 99.080521 4325.0 100.075462 10142.0 105.069847 45034.0 106.065086 75592.0 107.049103 5523.0 107.072937 32322.0 107.085228 72050.0 108.080688 200888.0 109.064789 82491.0 109.088432 5791.0 109.101257 16358.0 110.059998 146480.0 110.096443 590657.0 111.080437 76339.0 112.075729 5531.0 112.112099 5414.0 115.054283 7405.0 117.057533 18365.0 117.069572 19591.0 118.064957 78916.0 118.665443 3958.0 119.072983 9525.0 119.085747 33116.0 120.080643 139694.0 121.064949 5894.0 121.100899 6819.0 122.096291 68124.0 123.080482 27001.0 124.075607 19691.0 124.11235 16509.0 125.095581 5430.0 126.091164 51702.0 127.075172 5024.0 129.070312 14063.0 130.065201 140814.0 131.073105 100774.0 131.084366 8444.0 132.080856 147200.0 133.101089 31656.0 134.059753 4717.0 134.096542 63884.0 135.080414 18716.0 136.075745 81015.0 136.112564 29581.0 137.095963 6235.0 138.0914 334598.0 139.075546 9130.0 142.065125 8420.0 143.072708 46474.0 143.085175 12671.0 144.080811 1522837.0 145.076035 15840.0 145.088562 85200.0 145.101303 22522.0 146.059708 38387.0 146.084656 14310.0 146.096344 258222.0 147.06662 3876.0 148.075073 24785.0 148.112106 15344.0 150.091202 9389.0 150.127304 5976.0 152.106735 22401.0 154.086517 8273.0 154.121887 6714.0 156.080063 28222.0 156.102158 25568.0 157.088577 176765.0 158.096436 1548801.0 159.091492 18534.0 160.075714 60516.0 160.112091 43253.0 161.096329 6041.0 162.091629 93541.0 164.106918 61747.0 167.072571 83429.0 167.086288 4925.0 168.080597 119367.0 169.074203 6107.0 169.088608 118943.0 170.096481 299475.0 171.090271 8967.0 171.104492 52456.0 172.075562 111117.0 172.112305 172822.0 173.083344 67321.0 173.108139 7498.0 174.091309 138454.0 174.127411 5138.0 176.107513 9963.0 178.122879 16391.0 180.081039 36822.0 180.098297 5461.0 181.088409 105478.0 181.104553 6425.0 182.096558 594371.0 182.116348 41455.0 183.06601 5061.0 183.093369 14979.0 183.105713 83107.0 184.112045 442734.0 185.090759 5790.0 185.107391 116960.0 186.091965 47272.0 186.128525 5543.0 188.106506 18990.0 193.088638 27171.0 194.096436 412409.0 195.085388 5687.0 195.10437 125676.0 196.075546 23036.0 196.112228 252813.0 197.082886 31479.0 197.106995 30818.0 198.090714 30007.0 198.130493 47619.0 199.100357 9581.0 199.122421 30012.0 200.107101 49234.0 200.144272 5027.0 204.08017 8364.0 205.088699 51060.0 206.095703 19164.0 207.104675 35778.0 208.112259 164230.0 209.085556 5839.0 209.123123 48494.0 210.093842 79419.0 210.127716 648544.0 211.098862 25685.0 211.122787 40607.0 212.106888 370724.0 212.130768 7625.0 212.141495 37809.0 214.165268 5836.0 218.096115 21527.0 219.103622 25856.0 220.112183 340943.0 221.122879 35278.0 222.128799 135988.0 223.098175 18516.0 223.137955 33502.0 224.108261 28298.0 224.144272 36674.0 225.151337 8944.0 226.122604 141614.0 226.158264 74270.0 227.153809 5583.0 228.13765 26420.0 232.111725 27503.0 233.118988 18386.0 234.128769 35957.0 235.121094 124352.0 236.106232 22004.0 236.144379 73922.0 237.111908 10373.0 237.137848 241310.0 238.094681 8253.0 238.122177 342509.0 238.158249 122148.0 239.154068 415095.0 240.137894 27687.0 244.110779 6296.0 245.119278 33476.0 246.12587 14733.0 247.12204 7135.0 248.143448 56222.0 249.151932 16459.0 250.122345 8237.0 250.157562 25442.0 251.130295 13877.0 252.140198 10918.0 252.17305 23637.0 254.154617 43173.0 254.190964 6927.0 255.149673 102432.0 259.134949 7250.0 261.138489 21405.0 262.153717 31452.0 263.127747 6285.0 263.153748 35523.0 264.138031 42125.0 264.174316 79865.0 265.169434 23836.0 266.153137 65839.0 274.157928 65820.0 276.161987 8427.0 279.185211 25955.0 280.169159 43574.0 281.166229 8185.0 281.200012 16847.0 282.185486 34601.0 284.164734 8614.0 291.185425 158642.0 292.168884 81540.0 307.178558 7936.0 309.195526 190554.0 310.178925 54485.0 312.181091 9338.0 325.189514 5100.0 325.661377 5852.0 327.206421 13882036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115368 PEPMASS=309.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Ajmaline, rauwolfine CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11?,14-,15-,16?,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-WFCAXKOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115368 SCANS=12934 56.049839 3994.0 58.856869 2628.0 58.960911 89989.0 61.48365 2592.0 62.960442 2500.0 65.566856 2405.0 68.049713 4378.0 69.74601 2510.0 73.959312 2781.0 79.054482 21623.0 80.049698 4078.0 81.070107 22018.0 82.0653 3499.0 84.080902 3768.0 84.959717 19318.0 91.054153 18893.0 93.057404 3029.0 93.070107 30681.0 94.065109 6543.0 95.08577 3473.0 96.080643 4130.0 99.69133 2757.0 104.788803 2899.0 105.069733 11658.0 106.064178 3313.0 107.08548 26764.0 108.080711 63950.0 109.06485 37826.0 109.08876 3475.0 110.096397 204015.0 117.069687 5633.0 118.064728 7017.0 119.085167 5738.0 120.080254 14736.0 122.096031 10573.0 123.080208 3481.0 130.065125 18095.0 131.073044 3169.0 132.080551 16236.0 134.09642 32168.0 135.080048 11913.0 136.075638 51218.0 136.111313 4423.0 136.974442 130033.0 138.091293 154345.0 144.08075 299466.0 145.088058 5023.0 146.096222 110069.0 152.106705 11850.0 153.508011 3366.0 154.984848 202977.0 157.087692 6523.0 158.09639 250225.0 160.075729 3740.0 160.111221 15445.0 164.106842 15454.0 168.080215 14550.0 169.088043 3298.0 170.09639 53930.0 170.955414 6202.0 171.103653 15519.0 172.112106 37084.0 172.995636 48170.0 174.900543 4789.0 178.000977 11599.0 181.087997 5996.0 182.096802 38918.0 183.105621 4447.0 184.112366 41551.0 185.106628 3388.0 186.091064 6363.0 192.910217 17150.0 194.096741 29002.0 196.111526 11173.0 198.092102 5680.0 199.077042 2827.0 199.122253 5697.0 200.10614 3476.0 208.11174 6831.0 209.120743 3556.0 210.127335 17758.0 210.920898 3021.0 212.106171 22168.0 214.987961 67849.0 219.103745 5914.0 220.111496 12783.0 222.126465 22300.0 224.14183 3706.0 230.959198 4524.0 232.112534 3969.0 232.998398 5637.0 233.119736 6775.0 234.126953 18987.0 236.14357 10890.0 238.158096 4822.0 245.120392 3723.0 246.127731 6105.0 248.142105 18430.0 248.900482 13539.0 248.9711 51967.0 250.147308 6168.0 259.136322 3953.0 262.159088 4164.0 263.153473 26578.0 264.141479 3332.0 264.174805 11157.0 266.153351 12459.0 266.910919 6295.0 266.981506 31697.0 271.916595 3829.0 271.988617 4571.0 274.158569 17790.0 281.743225 3067.0 291.184998 38100.0 292.169067 14340.0 307.178284 5099.0 309.195709 3153900.0 309.62323 3536.0 313.964539 2832.0 440.106293 3302.0 442.043701 3023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115369 PEPMASS=237.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dimethylphenyl)-1-phenylprop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=CC(=O)c2ccccc2)c(C)c1 INCHI=InChI=1S/C17H16O/c1-13-8-9-15(14(2)12-13)10-11-17(18)16-6-4-3-5-7-16/h3-12H,1-2H3/b11-10+ INCHIAUX=NUUDDTFQVVMRLG-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115369 SCANS=12935 50.01569 477882.0 51.02367 442031.0 53.039139 961487.0 55.018391 97599.0 58.25148 101801.0 65.038986 249238.0 67.529312 94230.0 71.471489 96524.0 72.694038 92720.0 77.03862 939820.0 79.054497 2338780.0 81.033699 1370228.0 91.054398 44556928.0 92.383423 99264.0 95.049217 6477495.0 102.046593 109894.0 103.05423 15010064.0 104.291611 129641.0 105.033524 106542824.0 105.069351 1042889.0 107.049393 791792.0 107.085487 4020896.0 115.054138 3946340.0 115.062607 198086.0 116.062042 15118543.0 117.069733 561343.0 119.08548 1229715.0 128.062347 448878.0 129.069885 13866296.0 130.077789 228608.0 130.133652 114910.0 131.04924 37009212.0 131.085556 93176984.0 133.065155 1210500.0 135.080429 1230189.0 141.06987 757054.0 143.060181 244945.0 144.05751 473172.0 159.080475 86557336.0 165.069809 535929.0 166.077667 446124.0 167.085724 573262.0 178.077805 756484.0 179.085266 1803118.0 180.093719 521775.0 181.101181 1119758.0 189.068497 175286.0 191.085892 533189.0 192.093735 499527.0 193.101593 472386.0 194.109192 1119942.0 195.117111 107980.0 202.078171 423383.0 203.085175 2075416.0 204.093216 7209356.0 207.080383 1028590.0 207.115997 159380.0 207.627991 583103.0 209.132431 2803839.0 212.057465 106953.0 219.116714 18686448.0 221.096542 158292.0 222.103287 2508478.0 237.127197 171674048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115370 PEPMASS=259.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dimethylphenyl)-1-phenylprop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=CC(=O)c2ccccc2)c(C)c1 INCHI=InChI=1S/C17H16O/c1-13-8-9-15(14(2)12-13)10-11-17(18)16-6-4-3-5-7-16/h3-12H,1-2H3/b11-10+ INCHIAUX=NUUDDTFQVVMRLG-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115370 SCANS=12936 78.286453 2257.0 104.297798 2399.0 110.616379 2222.0 124.530182 2219.0 170.095276 2482.0 258.599945 11137.0 259.109253 166496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115371 PEPMASS=302.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[2-(4-methylphenoxy)ethylthio]purine-6-ylamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-6-7-21-14-18-11-12(15)16-8-17-13(11)19-14/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,19) INCHIAUX=JNJSVOUUVGBYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115371 SCANS=12937 54.56863 4226.0 55.018059 4482.0 58.995392 33952.0 59.990589 87208.0 65.038887 99259.0 67.054443 36975.0 69.033577 4004.0 70.370552 3877.0 71.024246 4499.0 73.561394 4010.0 79.054359 122207.0 80.024292 9877.0 81.032562 7448.0 81.044884 21597.0 82.040222 20434.0 83.047882 7699.0 84.985428 77422.0 87.001282 4213.0 91.054207 517040.0 92.062157 4708.0 93.044258 8648.0 94.040001 20108.0 95.048973 19117.0 98.005638 9892.0 105.069679 165952.0 106.040543 8538.0 107.035027 9243.0 107.048683 54442.0 107.08532 446712.0 108.042831 255006.0 108.055443 64477.0 109.050957 50642.0 109.064133 79913.0 109.07193 7355.0 111.996094 75133.0 113.016502 5561.0 115.053993 147758.0 117.069557 107401.0 118.039551 4976.0 119.034927 25562.0 119.060097 42486.0 120.056587 17067.0 121.050613 17056.0 123.066704 5191.0 123.996101 17799.0 124.051964 7425.0 124.061882 4393.0 125.004143 18703.0 125.016472 44690.0 126.011673 22464.0 130.024094 3921.0 133.050659 35301.0 133.063919 6197.0 134.047409 5329.0 134.057938 29745.0 135.053787 54041.0 135.066269 51147.0 135.080093 241902.0 136.049637 9960.0 136.061523 253793.0 136.0728 8691.0 139.00705 682044.0 140.014816 296816.0 140.027344 73578.0 141.022797 46782.0 143.027054 4707.0 144.022781 7373.0 148.061295 38010.0 148.991714 21836.0 150.011688 83522.0 150.077103 217797.0 151.007111 57518.0 152.027359 264721.0 153.022842 19055.0 160.061356 80120.0 161.069305 117464.0 162.076935 33212.0 166.017914 4189355.0 166.469589 5147.0 166.573944 4474.0 167.025528 5478420.0 167.037704 306500.0 168.033447 1929896.0 169.01738 47470.0 170.037735 61081.0 177.022491 781401.0 178.892136 4516.0 193.352661 4914.0 194.049057 5361648.0 195.033096 300862.0 195.048355 6587.0 207.044296 125292.0 207.06636 6851.0 224.896286 6890.0 241.095596 4923.0 274.07486 76565.0 278.87027 5197.0 300.750763 7948.0 302.105988 8168688.0 303.469452 7193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115372 PEPMASS=300.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[2-(4-methylphenoxy)ethylthio]purine-6-ylamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-6-7-21-14-18-11-12(15)16-8-17-13(11)19-14/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,19) INCHIAUX=JNJSVOUUVGBYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115372 SCANS=12938 51.721771 2739.0 56.97987 16153.0 57.97504 43831.0 65.013969 59689.0 68.025131 4155.0 70.471901 2673.0 82.408363 3954.0 91.368294 3296.0 92.388763 3227.0 95.049927 11485.0 104.297783 3368.0 106.042343 28214.0 106.972122 4901.0 107.050087 5742938.0 107.13131 3966.0 108.021683 20588.0 111.001778 3327.0 123.00148 3678.0 123.044777 38606.0 131.036713 5060.0 133.040192 5792.0 133.051773 16794.0 134.046997 253347.0 139.008301 17888.0 154.985489 2804.0 157.988815 3322.0 158.047134 13931.0 160.063004 6722.0 165.011093 49303.0 165.02449 37483.0 166.019073 1203227.0 176.003708 3766.0 192.034836 2040986.0 237.656754 3204.0 298.695587 3157.0 300.09201 252080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115373 PEPMASS=324.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[2-(4-methylphenoxy)ethylthio]purine-6-ylamine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-6-7-21-14-18-11-12(15)16-8-17-13(11)19-14/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,19) INCHIAUX=JNJSVOUUVGBYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115373 SCANS=12939 51.58897 2426.0 59.335659 2572.0 76.681221 2867.0 79.761971 2862.0 104.290817 3192.0 108.505463 2690.0 189.00795 26733.0 197.88829 2745.0 296.055389 3701.0 324.087952 2947318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115374 PEPMASS=336.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[2-(4-methylphenoxy)ethylthio]purine-6-ylamine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-6-7-21-14-18-11-12(15)16-8-17-13(11)19-14/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,19) INCHIAUX=JNJSVOUUVGBYLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115374 SCANS=12940 57.092411 2221.0 60.478149 2164.0 67.087067 2115.0 68.175217 2284.0 89.003967 2373.0 96.915604 2926.0 101.283684 2219.0 104.300301 2938.0 107.05014 324516.0 130.074265 2628.0 134.04718 16289.0 166.019119 56541.0 192.034866 128099.0 206.496658 2241.0 215.530518 2649.0 296.595215 2196.0 300.054504 4606.0 300.092163 95745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115375 PEPMASS=358.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Laudanosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC INCHI=InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 INCHIAUX=KGPAYJZAMGEDIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115375 SCANS=12941 50.45615 4606.0 55.018452 5936.0 57.057919 4645.0 58.065571 37342.0 65.039177 18327.0 66.046822 9695.0 67.054771 10973.0 75.044388 20256.0 77.038918 6717.0 78.046837 7395.0 79.054527 72978.0 80.062149 32928.0 81.070183 10545.0 82.378326 4264.0 84.081093 7431.0 89.038872 4431.0 90.046463 10735.0 91.054337 194554.0 91.559853 4367.0 93.070374 19480.0 95.049294 10574.0 95.859062 5034.0 99.044456 7654.0 103.054031 93846.0 104.061974 6167.0 105.033577 16981.0 105.069847 173958.0 106.041283 28428.0 107.049088 404546.0 108.05687 145117.0 109.064728 31507.0 115.053932 67920.0 116.062057 44264.0 117.070007 60503.0 118.041573 43726.0 119.049789 43579.0 119.085411 7849.0 120.056641 10228.0 121.06469 206367.0 122.072647 9913.0 123.080467 20172.0 124.052048 40153.0 125.059967 28929.0 128.061844 122074.0 129.069733 160651.0 130.077576 10206.0 131.049118 126877.0 131.085587 43023.0 132.056229 18240.0 132.080887 17916.0 133.064667 113401.0 134.072617 66693.0 135.043991 158409.0 135.08017 82714.0 136.051865 321578.0 137.059982 46148.0 137.096558 5706.0 138.067459 11249.0 139.075958 39047.0 141.069901 7718.0 142.041183 19151.0 143.049194 145758.0 144.056946 279200.0 144.080872 23845.0 145.064804 291187.0 146.072647 183889.0 147.067245 7814.0 147.079895 66951.0 148.051834 22818.0 149.060196 45814.0 149.095734 6112.0 150.067581 467570.0 151.075363 6030202.0 155.048157 7532.0 155.060806 23858.0 156.056854 23187.0 157.064316 16390.0 157.076279 25315.0 157.088974 8239.0 157.937363 5225.0 158.072632 1625432.0 159.044052 285264.0 159.068237 14009.0 159.080276 297211.0 160.052063 16590.0 160.075806 46118.0 160.086868 38861.0 161.060165 32692.0 161.082703 32222.0 161.096542 18978.0 162.067017 20517.0 162.091248 410091.0 163.075333 113498.0 163.099594 9799.0 164.083084 30384.0 165.090958 880293.0 171.079987 6245.0 172.088776 7776.0 173.059845 26352.0 173.083405 29841.0 174.067505 1869977.0 174.090927 143663.0 175.075363 87579.0 175.09903 69875.0 176.068924 63151.0 176.083786 24827.0 176.106964 70268.0 177.078049 165384.0 177.091599 99259.0 178.08606 61491.0 178.122879 5146.0 179.107117 17076.0 188.069092 78045.0 188.086441 9680.0 188.105835 53589.0 189.090927 1928625.0 190.08606 1426841.0 191.093735 898918.0 192.10173 215273.0 193.108994 30873.0 195.08075 19120.0 196.089096 4855.0 197.096069 24657.0 203.107147 19647.0 204.100632 19749.0 205.109787 5818.0 206.117508 11621716.0 207.080673 9119.0 208.087494 24966.0 209.096664 55433.0 210.10347 7842.0 211.074844 9098.0 211.111526 6378.0 219.080551 9171.0 221.095642 43164.0 222.104507 11012.0 223.075165 7965.0 223.11113 28744.0 224.082779 19261.0 224.119797 28581.0 225.091171 43273.0 226.097748 16416.0 227.106689 8300.0 233.060425 17667.0 233.095642 5987.0 234.104126 18214.0 235.075928 7137.0 235.110962 6433.0 237.09053 63753.0 238.097641 72802.0 239.107025 23567.0 240.078445 5454.0 240.11377 33358.0 241.088287 4752.0 241.122223 24596.0 248.084747 7227.0 249.090622 63159.0 250.098709 26189.0 251.106934 39320.0 252.114075 49909.0 253.086197 37091.0 253.122192 81648.0 254.093567 22687.0 255.101181 22607.0 255.137817 21353.0 257.116577 9054.0 263.10733 9331.0 264.114929 37658.0 265.086334 21811.0 265.122131 115344.0 266.093048 23501.0 266.124054 5520.0 267.100677 29535.0 268.10968 60654.0 269.116516 136289.0 270.124207 7629.0 271.097046 6581.0 279.098877 6174.0 280.107513 31796.0 281.116699 575951.0 282.0867 7280.0 283.100861 6999.0 283.130859 38022.0 284.139984 99738.0 285.112488 71196.0 295.132965 45915.0 296.140137 413314.0 297.111664 213706.0 297.14798 12543.0 298.121338 6263.0 299.123688 6772.0 300.13559 65653.0 312.134857 167639.0 315.159119 74871.0 327.158478 575327.0 329.174652 23151.0 343.177399 18643.0 358.200745 6337503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115376 PEPMASS=380.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Laudanosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC INCHI=InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3 INCHIAUX=KGPAYJZAMGEDIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115376 SCANS=12942 51.727779 2488.0 67.796516 2229.0 69.882568 2708.0 82.380531 2545.0 86.737556 2540.0 93.226059 2576.0 103.508423 2335.0 106.401489 2434.0 107.96801 2495.0 199.039352 4524.0 199.06044 137442.0 206.117096 23284.0 214.083862 363295.0 228.099915 3888.0 310.142242 3547.0 347.652771 2930.0 348.156982 4628.0 380.183075 1375983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115377 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Narcotine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-QZTJIDSGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115377 SCANS=12943 50.048161 5683.0 53.503529 6346.0 58.065498 6559.0 60.021351 5904.0 65.039001 11922.0 73.622681 8096.0 79.054512 24358.0 91.054314 280244.0 92.395538 6155.0 93.069817 64807.0 94.064911 8700.0 95.049141 25865.0 103.053947 62453.0 105.033302 8079.0 105.069687 23657.0 106.041481 7691.0 106.065338 8165.0 107.048843 25834.0 108.081879 6874.0 109.028938 6707.0 115.054527 14250.0 119.049156 109214.0 120.081047 6488.0 121.06469 451694.0 121.088539 10259.0 122.035606 7939.0 131.048828 61734.0 132.056946 13524.0 133.064529 56036.0 134.036255 57929.0 134.060394 6126.0 134.096436 8015.0 135.04393 35954.0 136.051926 33859.0 137.059708 13019.0 145.064636 10587.0 146.036652 9074.0 147.044266 11273.0 147.068085 11617.0 148.075684 59282.0 149.022934 9938.0 149.059158 104551.0 149.082153 10804.0 151.039169 10061.0 151.075165 33274.0 153.069885 11492.0 158.036301 13655.0 160.052414 47710.0 160.075333 13415.0 161.059021 50749.0 162.030441 12775.0 162.054611 28548.0 162.090958 39504.0 163.039124 59293.0 163.075378 11941.0 164.046814 69937.0 165.054794 210687.0 165.069595 30914.0 166.077652 8359.0 167.070541 7859.0 167.085831 9951.0 169.063965 7144.0 174.031586 12496.0 174.053802 57189.0 175.038437 13450.0 175.062637 38659.0 175.075699 25774.0 176.046631 46052.0 176.071442 53932.0 177.054291 130290.0 177.078857 30078.0 178.062653 16392.0 178.077866 56505.0 179.033813 19319.0 179.069977 920724.0 179.084564 41715.0 180.041641 10135.0 180.056564 8697.0 181.065002 40707.0 188.046524 117477.0 188.070129 47645.0 189.054184 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29427.0 236.082703 118657.0 237.054123 280764.0 237.090042 86087.0 238.061981 33067.0 238.097855 29128.0 239.070343 105373.0 239.102966 51029.0 240.075134 8524.0 244.052017 11539.0 245.058914 36148.0 246.066818 154041.0 247.039505 28906.0 247.074631 158476.0 248.049255 83360.0 248.088226 169486.0 249.024811 13322.0 249.054184 392711.0 249.090118 135077.0 250.061478 158990.0 251.069504 384328.0 251.098694 14902.0 252.077286 258058.0 253.054031 9943.0 253.08548 72667.0 254.093689 49662.0 255.062973 41430.0 258.066437 9170.0 259.040924 12030.0 259.074127 21685.0 260.04657 47656.0 260.080933 8334.0 261.054108 203273.0 261.085541 8368.0 262.061615 424680.0 262.084869 20323.0 263.06955 543964.0 264.042236 28782.0 264.077026 387768.0 265.049103 629746.0 265.085144 261281.0 266.057373 53880.0 266.089752 61529.0 267.064575 186310.0 267.100952 151141.0 268.072937 10477.0 269.080902 50900.0 269.117126 32632.0 273.054626 27040.0 274.062439 145018.0 275.069122 196357.0 276.040649 36240.0 276.077301 159030.0 277.049011 309564.0 277.085388 210348.0 278.056854 159732.0 278.092377 47541.0 279.06485 533924.0 279.099365 53439.0 280.072174 1443159.0 281.04483 13135.0 281.080078 292570.0 282.086731 74015.0 283.060242 53830.0 283.094452 9922.0 285.074341 24596.0 287.069824 12504.0 288.076385 11654.0 289.048645 165032.0 289.082703 12615.0 290.05603 175979.0 290.088135 8661.0 291.064148 372954.0 291.092316 13231.0 292.037201 31252.0 292.071198 286527.0 293.043488 175810.0 293.080139 318706.0 294.051117 48459.0 294.086914 104114.0 295.059082 469371.0 295.0961 958670.0 296.067139 41332.0 296.103333 54126.0 297.075165 111951.0 297.112213 37630.0 298.083344 37297.0 302.056274 84241.0 303.064362 91425.0 304.036133 15232.0 304.070374 116785.0 305.043396 117385.0 305.080383 298869.0 306.051544 486392.0 306.087402 50837.0 307.059265 1124038.0 307.095154 114411.0 308.065735 238985.0 308.101105 35859.0 309.074371 472791.0 310.081909 476689.0 311.08963 14929.0 312.098419 84736.0 313.069885 26293.0 313.106354 29921.0 317.042358 48217.0 317.691986 8369.0 319.058746 374018.0 320.062531 135789.0 321.03891 9641.0 321.074677 240346.0 322.082062 505788.0 323.05307 285656.0 323.090454 982225.0 324.059631 10631.0 324.097626 169528.0 325.068817 45297.0 325.106476 387864.0 326.07724 10500.0 327.083527 7423.0 327.121948 24752.0 331.059814 7790.0 332.064148 78515.0 333.073059 32632.0 334.044647 63479.0 334.083344 206258.0 335.052582 191923.0 335.091431 43024.0 336.088074 32599.0 337.068054 327285.0 338.072601 263224.0 340.09433 30849.0 341.102142 9260.0 347.077271 7992.0 348.085266 37305.0 349.069885 30713.0 350.075012 293423.0 351.074463 108308.0 352.093964 71162.0 352.115631 73425.0 353.101013 1341094.0 354.132202 9506.0 355.117249 34517.0 362.101257 32490.0 363.111237 13466.0 364.120148 8515.0 365.100769 440756.0 366.0961 270424.0 367.119263 9838.0 371.112549 50900.0 378.131622 34848.0 380.112946 30584.0 381.118652 87659.0 383.109009 65661.0 396.090637 7821.0 396.142975 182283.0 399.130219 9607.0 414.153625 11126253.0 416.348145 9090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115378 PEPMASS=436.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Narcotine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C INCHI=InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18-/m1/s1 INCHIAUX=AKNNEGZIBPJZJG-QZTJIDSGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115378 SCANS=12944 52.838051 4026.0 58.483299 3421.0 62.804642 3164.0 92.389008 3741.0 94.064873 6705.0 98.467728 3470.0 98.887131 3615.0 104.299316 4732.0 112.465927 3808.0 118.670319 4013.0 121.088577 6033.0 135.068176 4803.0 147.067947 5789.0 148.07547 19693.0 149.083282 7415.0 160.051941 5336.0 161.059662 4594.0 162.091232 26744.0 174.031784 7937.0 175.063675 26278.0 176.046555 18144.0 176.070679 16941.0 177.054321 23890.0 177.078339 15121.0 179.070343 21577.0 188.046204 65425.0 188.067947 7648.0 190.087128 6430.0 191.070984 4966.0 204.066345 39324.0 205.073151 3202045.0 216.041595 4587.0 217.046555 68261.0 218.078568 5305.0 220.096512 10920665.0 223.385971 4616.0 242.078613 3969.0 289.069611 4168.0 317.064209 33434.0 332.089844 24664.0 346.106567 7052.0 347.11142 7288.0 347.180084 3695.0 360.122803 4177.0 362.101288 6646.0 371.456421 4459.0 374.099243 14234.0 376.078705 17651.0 391.100281 30481.0 406.062469 9268.0 406.075745 9299.0 406.125183 500572.0 436.135834 781623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115379 PEPMASS=246.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haplopine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2nc2c(OC)c(O)ccc12 INCHI=InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3 INCHIAUX=LJKPBWHZRNQEMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115379 SCANS=12945 59.595242 3744.0 60.521679 3345.0 72.204697 3691.0 79.021751 5072.0 82.377678 5003.0 84.959846 4204.0 89.879669 4077.0 104.26326 4174.0 132.045105 5816.0 134.919586 21044.0 135.043716 77818.0 135.054642 6960.0 146.059509 5390.0 147.068298 5946.0 156.043808 76271.0 157.051865 37664.0 159.03157 7525.0 160.039047 25557.0 167.954102 7948.0 170.060226 4751.0 174.054657 38269.0 175.062653 19563.0 184.039124 448533.0 184.172119 5018.0 185.046936 117377.0 185.065674 6080.0 185.964279 23260.0 186.055328 6944.0 188.03389 346215.0 188.070206 20280.0 200.07016 54871.0 202.049637 308299.0 202.071457 4946.0 203.057587 42127.0 212.034225 31096.0 213.04248 15615.0 214.049377 57782.0 216.028931 3849474.0 225.067062 4762.0 228.064285 44688.0 230.044418 56685.0 230.141876 5385.0 231.052307 11847665.0 245.07312 5745.0 246.075653 7746100.0 263.941833 16053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115380 PEPMASS=268.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haplopine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2nc2c(OC)c(O)ccc12 INCHI=InChI=1S/C13H11NO4/c1-16-11-7-3-4-9(15)12(17-2)10(7)14-13-8(11)5-6-18-13/h3-6,15H,1-2H3 INCHIAUX=LJKPBWHZRNQEMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115380 SCANS=12946 55.314178 1925.0 87.951927 2289.0 104.268494 2726.0 106.442932 2252.0 116.874619 2177.0 118.633774 3313.0 163.027252 2846.0 213.229614 2382.0 220.589813 2300.0 234.95253 16869.0 244.935394 8675.0 253.034149 159143.0 268.057648 763759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115381 PEPMASS=336.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2,2-dimethylpropyl)(1,3,4-thiadiazol-2-yl)]carboxa mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)(C)C)s2)c1 INCHI=InChI=1S/C16H21N3O3S/c1-16(2,3)9-13-18-19-15(23-13)17-14(20)10-6-11(21-4)8-12(7-10)22-5/h6-8H,9H2,1-5H3,(H,17,19,20) INCHIAUX=RQNWUUHQIGHHPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115381 SCANS=12947 51.02346 6639.0 53.03899 57921.0 57.070301 80029.0 65.038788 12317.0 66.046722 15860.0 68.025887 38355.0 68.997414 6502.0 69.033791 5513.0 71.013313 3398.0 74.006081 4086.0 77.038902 25380.0 79.018044 33304.0 79.054428 116808.0 81.033653 14346.0 81.070213 28955.0 83.049149 12431.0 91.054039 5746.0 92.025597 49210.0 92.382828 4950.0 93.033417 15096.0 94.041344 74347.0 95.04895 45400.0 96.020691 3726.0 98.036232 4839.0 98.096298 40708.0 105.033371 20213.0 105.044724 13987.0 107.012772 39780.0 107.049011 21153.0 109.064636 188796.0 111.043831 4215.0 117.01162 21652.0 122.036034 1107834.0 125.059441 289575.0 135.044128 7575.0 135.05481 82700.0 137.059341 111582.0 142.006882 38150.0 148.075211 3398.0 151.03891 4387.0 155.069962 3141955.0 164.070999 12725.0 165.054337 5715110.0 173.074768 6122.0 178.085678 71424.0 180.065155 65317.0 194.027435 4314.0 198.06868 24121.0 208.862625 6676.0 208.88382 7295.0 211.698624 4022.0 221.091248 6704.0 222.021408 22135.0 250.335281 3732.0 277.153229 24856.0 280.074493 53793.0 282.45697 3875.0 303.196686 5008.0 336.136719 4272515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115382 PEPMASS=358.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2,2-dimethylpropyl)(1,3,4-thiadiazol-2-yl)]carboxa mide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)(C)C)s2)c1 INCHI=InChI=1S/C16H21N3O3S/c1-16(2,3)9-13-18-19-15(23-13)17-14(20)10-6-11(21-4)8-12(7-10)22-5/h6-8H,9H2,1-5H3,(H,17,19,20) INCHIAUX=RQNWUUHQIGHHPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115382 SCANS=12948 74.16687 2389.0 102.853302 2361.0 139.919373 2268.0 139.935989 2825.0 208.723633 13236.0 303.223206 3698.0 358.1185 1108450.0 371.842926 2512.0 376.128479 9111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115383 PEPMASS=334.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2,2-dimethylpropyl)(1,3,4-thiadiazol-2-yl)]carboxa mide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)(C)C)s2)c1 INCHI=InChI=1S/C16H21N3O3S/c1-16(2,3)9-13-18-19-15(23-13)17-14(20)10-6-11(21-4)8-12(7-10)22-5/h6-8H,9H2,1-5H3,(H,17,19,20) INCHIAUX=RQNWUUHQIGHHPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115383 SCANS=12949 57.975159 37658.0 58.36338 2784.0 61.987862 40985.0 62.259041 2652.0 66.756088 2615.0 74.041656 2566.0 74.047112 2588.0 75.663559 2767.0 76.536972 2562.0 79.404999 3386.0 82.4133 3744.0 95.013634 16906.0 104.040466 2821.0 104.302231 2578.0 111.281067 2839.0 129.975555 31083.0 136.237808 2783.0 138.032364 3176.0 147.020309 21326.0 161.0354 20366.0 185.428543 2715.0 189.030792 16707.0 190.0383 1008103.0 191.045197 6125.0 205.061768 1507088.0 277.05304 6539.0 309.050659 3573.0 319.099243 34875.0 334.122955 1233506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115384 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-6-ethylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCC4(CC3)OCCO4)c2c1 INCHI=InChI=1S/C19H23NO4/c1-2-14-3-4-17-16(11-14)15(12-18(21)24-17)13-20-7-5-19(6-8-20)22-9-10-23-19/h3-4,11-12H,2,5-10,13H2,1H3 INCHIAUX=YHLCCQHFWTVUQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115384 SCANS=12950 53.03915 25906.0 53.56002 2703.0 55.018291 15364.0 56.050011 24523.0 58.98867 2804.0 60.541592 2626.0 63.814442 3392.0 68.049797 3087.0 70.065598 27212.0 71.049606 100345.0 80.049873 18347.0 82.065498 39646.0 82.396187 3128.0 83.049538 24131.0 84.044693 48751.0 87.044312 27438.0 91.054497 22639.0 92.374573 4929.0 94.065224 13421.0 96.044724 3359.0 98.060059 44795.0 99.044296 43036.0 103.054237 4261.0 105.070107 4894.0 112.07579 327931.0 115.054482 4152.0 115.075546 6928.0 117.069878 46643.0 119.049088 5741.0 119.085716 5090.0 128.062225 18229.0 129.069885 19180.0 131.049118 11951.0 131.075287 4708.0 131.085709 82573.0 133.064804 25307.0 134.095703 7041.0 135.08049 6265.0 141.070099 29145.0 142.087097 4998.0 143.085449 43598.0 144.056229 3507.0 145.064911 25073.0 145.101028 45867.0 147.080582 6216.0 155.322159 3321.0 156.101624 13486.0 157.064362 4483.0 157.101028 5328.0 159.068359 18470.0 159.080582 441878.0 160.051834 21329.0 160.075836 23799.0 160.111893 10411.0 161.059998 33432.0 161.096085 33325.0 162.091431 69229.0 168.081589 4851.0 169.087875 6815.0 170.09671 17318.0 171.043304 5304.0 171.080948 56894.0 172.075531 4190.0 172.111755 5745.0 173.06163 3531.0 173.096207 181781.0 174.091537 62859.0 175.075455 642407.0 183.080261 3363.0 185.082718 6766.0 185.098969 3614.0 186.091354 22529.0 187.075455 185618.0 188.107086 146590.0 189.090836 61816.0 191.797058 3646.0 196.112366 5186.0 198.091385 4153.0 199.074982 17172.0 199.097092 4217.0 200.107452 25695.0 201.091644 54331.0 210.09082 4702.0 211.07692 3579.0 211.099503 17378.0 212.106506 17566.0 214.086105 14173.0 214.122589 88363.0 215.106201 3756.0 216.10202 545769.0 224.144394 4266.0 226.084229 3525.0 228.101822 368682.0 229.110886 4518.0 238.085968 4137.0 240.102646 15256.0 240.138199 124212.0 242.117294 129660.0 244.133575 22994.0 256.132935 3219.0 258.148773 12942.0 268.133087 152148.0 286.143677 229387.0 330.16983 2260957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115385 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-6-ethylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCC4(CC3)OCCO4)c2c1 INCHI=InChI=1S/C19H23NO4/c1-2-14-3-4-17-16(11-14)15(12-18(21)24-17)13-20-7-5-19(6-8-20)22-9-10-23-19/h3-4,11-12H,2,5-10,13H2,1H3 INCHIAUX=YHLCCQHFWTVUQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115385 SCANS=12951 55.678661 2533.0 69.713142 2110.0 81.121178 2279.0 86.141342 2536.0 90.953957 2059.0 117.933273 2249.0 269.548218 2365.0 310.054138 2403.0 352.151764 334733.0 361.761169 2462.0 370.161591 14897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115386 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HAPLAMINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c3c(c2c1)OC(C)(C)C=C3 INCHI=InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) INCHIAUX=IXRKDGGGFFCRIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115386 SCANS=12952 50.419109 2925.0 55.018291 49368.0 55.020802 3180.0 57.033989 5168.0 61.01115 4679.0 65.039139 6803.0 67.054573 38444.0 69.033974 5277.0 69.07029 3697.0 79.021782 5560.0 79.054382 80479.0 81.070122 182453.0 83.049377 5967.0 91.054459 6281.0 92.358681 3920.0 94.041237 3451.0 95.049072 3468.0 101.949707 6712.0 107.049118 38830.0 109.064713 113677.0 112.209213 3098.0 117.057648 4256.0 120.044563 21322.0 122.059868 161140.0 123.06823 7771.0 125.059227 5628.0 126.884819 3742.0 132.044373 15279.0 132.080643 4431.0 133.052185 5023.0 134.060059 12927.0 135.044113 32326.0 136.075897 17724.0 136.185822 3493.0 145.051895 4712.0 146.060013 6140.0 147.0681 14933.0 148.075455 18780.0 150.054947 101207.0 153.054489 73263.0 153.068481 6324.0 155.072998 12652.0 158.060135 24126.0 158.072952 5598.0 160.075607 144921.0 161.047394 13628.0 162.054703 106976.0 165.069412 5426.0 168.0802 5921.0 169.052277 5304.0 169.088898 42997.0 170.059235 17325.0 170.095352 4812.0 171.103928 7699.0 172.075089 12785.0 172.088455 13602.0 173.047211 55350.0 173.083221 21919.0 174.091248 25914.0 174.985062 7037.0 175.062439 8092.0 176.034042 100453.0 176.070465 185129.0 178.049545 65584.0 179.072266 13757.0 180.080841 12488.0 181.08847 20299.0 182.059479 5891.0 182.095367 4325.0 183.067764 36131.0 184.074768 32778.0 185.045868 12703.0 186.055038 33380.0 187.062302 14456.0 187.098282 36565.0 188.070343 553438.0 188.106903 35114.0 189.077393 4704.0 190.048538 7658.0 190.08548 4713.0 191.056839 7784.0 192.065002 109464.0 195.081116 6157.0 197.083237 467372.0 197.973404 4805.0 198.054108 5879.0 198.090714 76025.0 199.098801 15450.0 200.034912 13211.0 200.070175 109243.0 201.042236 131771.0 201.077866 33834.0 202.086472 81675.0 202.121399 51018.0 204.065353 1256969.0 207.067429 29632.0 208.075089 4896.0 209.082428 7686.0 210.05423 6426.0 210.091721 3985.0 211.097031 4664.0 212.070175 19120.0 212.106857 137078.0 214.049973 41156.0 214.086075 46028.0 214.12262 13796.0 215.058578 42840.0 215.093307 141994.0 216.065353 1750669.0 216.100662 387466.0 218.080704 30679.0 220.057846 4267.0 222.091583 55843.0 225.077957 154119.0 226.08638 6593.0 228.065079 223722.0 228.103241 5870.0 229.072678 129379.0 230.080811 93643.0 230.117188 175777.0 234.927902 4152.0 234.951157 100186.0 234.988464 14155.0 240.101501 781255.0 242.08075 108168.0 243.088654 492403.0 256.095306 14216.0 258.112122 6306969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115387 PEPMASS=280.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HAPLAMINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c3c(c2c1)OC(C)(C)C=C3 INCHI=InChI=1S/C15H15NO3/c1-15(2)7-6-10-13(19-15)11-8-9(18-3)4-5-12(11)16-14(10)17/h4-8H,1-3H3,(H,16,17) INCHIAUX=IXRKDGGGFFCRIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115387 SCANS=12953 56.965191 3046.0 66.698082 2031.0 66.996773 2148.0 82.387306 3008.0 84.959839 2048.0 126.171829 2355.0 126.959343 2388.0 128.612289 2411.0 136.187042 2919.0 271.688812 2332.0 280.094177 1158663.0 298.10556 32587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115388 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vincamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32 INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115388 SCANS=12954 51.864079 97305.0 53.757141 107646.0 55.018219 195085.0 55.054531 127552.0 56.049889 1416082.0 58.065491 509094.0 67.054497 901485.0 68.049744 1086514.0 70.065407 5341297.0 73.954689 111492.0 79.054352 877905.0 81.070091 536119.0 82.065247 250742.0 82.396667 113131.0 83.049156 2372644.0 84.080948 901767.0 91.05423 1378737.0 92.377541 116682.0 93.069923 1671719.0 94.065277 200387.0 95.049118 231730.0 95.085449 2130723.0 96.080673 765886.0 98.096367 885972.0 100.075478 170378.0 103.053917 480654.0 105.069687 1253359.0 106.064972 468281.0 107.049179 154818.0 107.085228 1448595.0 108.080589 843323.0 109.064262 170247.0 109.100693 211592.0 110.096313 4087698.0 111.103867 928191.0 112.112007 909098.0 115.054108 250933.0 117.069649 1951164.0 118.064507 231101.0 118.65168 158376.0 119.074089 96456.0 119.085373 250977.0 120.080338 478901.0 121.064697 725902.0 122.059418 898585.0 122.096367 1021020.0 123.080254 1847003.0 123.10379 480252.0 124.075218 820860.0 124.111832 3565030.0 128.061417 108491.0 129.069656 657899.0 130.064926 2089183.0 131.072708 270994.0 132.080246 817054.0 133.064499 761368.0 134.096252 3633020.0 135.080017 1193704.0 135.090759 105555.0 135.103928 138943.0 136.075424 416018.0 136.11145 178222.0 137.096878 149179.0 138.127533 446308.0 140.100998 108535.0 143.072433 1228393.0 144.080551 44497416.0 146.0961 654966.0 148.074875 155743.0 150.090988 474314.0 151.075134 710641.0 152.106674 13999345.0 154.064713 144258.0 154.086334 216521.0 156.08046 1750196.0 157.088348 258167.0 158.0961 2534272.0 160.075089 191907.0 160.111954 624062.0 162.091064 2538515.0 164.106476 695576.0 165.091522 181428.0 167.071609 582572.0 168.08078 1121065.0 169.087021 460571.0 170.05986 1071156.0 170.096268 1399908.0 171.091232 486912.0 172.075424 136422.0 172.112183 489209.0 174.090866 262189.0 177.0923 140155.0 179.0858 167242.0 180.080582 1405526.0 180.100754 223399.0 181.087982 1349491.0 182.081406 176540.0 182.096786 1494554.0 183.104385 212954.0 184.074814 480015.0 184.113144 189480.0 185.10614 152208.0 186.091324 499043.0 186.125275 110199.0 188.105499 130744.0 191.072189 213158.0 192.080032 422714.0 192.099274 161416.0 193.085663 298293.0 193.103561 173769.0 194.096085 1377054.0 194.117157 2210142.0 195.103073 707430.0 196.076218 188251.0 196.094986 372009.0 196.111862 642984.0 197.106003 160409.0 198.091171 525237.0 198.12706 555586.0 202.086105 228432.0 204.080154 1137488.0 204.09848 101958.0 205.087936 1651451.0 206.09584 3257449.0 206.116486 259000.0 207.101257 1182397.0 208.075211 586185.0 208.111496 3556782.0 209.120209 1956852.0 209.273651 414159.0 210.090393 172370.0 210.12854 1466678.0 211.122055 112230.0 212.107681 383138.0 212.127487 8840134.0 216.099869 149520.0 217.088074 611663.0 218.095932 1299440.0 218.116928 182592.0 219.103683 2699232.0 220.112167 3366463.0 221.119934 2556752.0 222.090698 249905.0 222.102112 167100.0 222.127304 4581435.0 223.134171 641842.0 224.105408 238811.0 224.145798 2329718.0 226.086044 217411.0 226.120789 926930.0 228.100998 148874.0 230.425079 144812.0 231.101349 305079.0 232.111313 803806.0 233.083176 385842.0 233.119446 725506.0 234.089249 219039.0 234.127136 7702524.0 235.135345 2086757.0 236.106735 603690.0 236.142883 3044013.0 237.078003 809780.0 237.114151 168650.0 237.139618 684235.0 238.085846 877254.0 238.122147 1073714.0 238.158966 235395.0 239.093521 2847121.0 239.153076 439460.0 240.100891 582432.0 245.143097 128746.0 246.126999 1163304.0 247.12384 228412.0 248.10321 198313.0 248.14418 3415114.0 249.146378 1433684.0 250.0849 1012716.0 250.124069 178692.0 250.158615 2875118.0 251.093201 1100948.0 252.101044 2593392.0 252.136353 507704.0 253.109161 2246623.0 253.169418 1103234.0 254.115768 744782.0 260.142883 614962.0 262.119507 1201687.0 262.148529 183330.0 263.151794 168475.0 264.10141 3778292.0 264.134979 366306.0 265.108948 9249107.0 266.117065 6859261.0 266.151672 1147759.0 267.124298 6857021.0 267.15625 174000.0 268.132507 10283651.0 274.121216 208659.0 275.116577 559506.0 276.09668 238325.0 276.127014 754617.0 277.135315 382182.0 277.168549 3346924.0 278.117584 3536009.0 278.178802 989055.0 279.124573 9515923.0 280.132446 44793040.0 281.141174 407602.0 282.148529 1651296.0 288.136383 126533.0 290.116333 1317290.0 291.125397 1862849.0 292.132202 5065152.0 293.14032 2724666.0 294.147858 42114184.0 295.179535 5804121.0 305.163391 621561.0 306.147736 1386934.0 307.14328 5055005.0 308.162872 18566806.0 309.159821 1027905.0 309.193268 119402.0 310.179047 883513.0 320.162384 1275762.0 326.171906 249024.0 337.18988 52991388.0 355.20047 183929024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115389 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vincamine CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32 INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+/m1/s1 INCHIAUX=RXPRRQLKFXBCSJ-GIVPXCGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115389 SCANS=12955 56.049931 32098.0 58.06551 20830.0 68.049919 3755.0 70.065453 42370.0 79.054283 3855.0 84.080902 12303.0 91.048462 4096.0 91.054298 40646.0 93.06971 4529.0 103.054031 3220.0 104.784477 3015.0 105.069801 7061.0 110.096527 4601.0 112.112312 4792.0 115.053726 4737.0 117.069672 3821.0 119.085571 3304.0 120.08007 3977.0 125.999908 3081.0 130.065704 6343.0 132.080826 3450.0 134.096634 11993.0 143.072906 3605.0 144.080444 44101.0 145.088089 3302.0 156.080902 16229.0 158.095947 16402.0 162.091064 4282.0 165.069962 6615.0 167.072784 5876.0 168.080582 6093.0 170.059769 3334.0 174.090607 4806.0 178.077225 7253.0 179.085663 17454.0 180.080902 17414.0 181.088287 14955.0 182.096802 5760.0 190.577438 3683.0 191.072372 24434.0 192.079712 14329.0 192.096252 5372.0 193.088104 23198.0 193.102676 17471.0 194.095505 23297.0 194.115692 4306.0 195.104523 7001.0 203.0858 3949.0 204.080368 51276.0 204.098953 4916.0 205.088272 80521.0 206.096008 125469.0 206.116547 5991.0 207.101028 8283.0 207.118835 13117.0 208.075714 4660.0 208.111923 103139.0 209.120148 37365.0 217.087387 22461.0 218.096222 56203.0 219.103943 156581.0 220.111862 135186.0 221.120117 56732.0 221.79921 3929.0 222.127289 93385.0 223.134933 14116.0 224.107864 6708.0 226.122025 23910.0 231.104279 16701.0 232.110916 44489.0 233.083038 7788.0 233.120148 22089.0 234.127182 273409.0 235.135925 44964.0 236.10611 6885.0 236.143127 18589.0 237.078018 32761.0 238.085846 30274.0 238.121994 12853.0 239.093307 62095.0 240.1008 13044.0 245.116943 4539.0 246.126694 32293.0 247.12413 16302.0 248.14447 71337.0 249.141052 36561.0 250.086426 57958.0 250.118713 9134.0 250.157867 37140.0 251.093338 48123.0 252.101227 82940.0 252.133835 4376.0 253.109573 66409.0 254.118271 6897.0 260.143372 17717.0 262.093903 3939.0 262.119812 28713.0 263.093353 4401.0 263.153442 4691.0 264.101135 257802.0 265.109039 360867.0 266.116913 225568.0 266.146576 8201.0 267.124573 183409.0 268.132355 157073.0 275.118073 16111.0 276.098022 23462.0 276.130585 6267.0 277.135834 8271.0 277.168427 59425.0 278.116943 182428.0 278.171265 23719.0 279.124786 311987.0 280.132507 999372.0 281.140594 18736.0 282.148529 23810.0 290.117065 56778.0 291.124817 53925.0 292.132446 191928.0 293.139954 76061.0 294.14801 907211.0 298.813995 3335.0 305.163544 15539.0 306.148651 27423.0 307.143127 118902.0 308.163483 276459.0 309.159119 15895.0 310.17746 27893.0 320.164154 23449.0 337.190063 3653435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115390 PEPMASS=392.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((2E)-3-phenylprop-2-enyl)-5-(2-ethoxyphenyl)-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC=Cc1ccccc1 INCHI=InChI=1S/C26H33NO2/c1-2-29-24-16-7-6-14-22(24)25-23-15-8-9-17-26(23,28)18-20-27(25)19-10-13-21-11-4-3-5-12-21/h3-7,10-14,16,23,25,28H,2,8-9,15,17-20H2,1H3/b13-10+ INCHIAUX=YHYQZSVKBBWONV-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115390 SCANS=12956 55.054852 159906.0 65.039032 867645.0 67.054649 2003476.0 70.065407 599737.0 73.318848 118808.0 79.054459 476739.0 81.070038 634233.0 82.411636 117140.0 83.085533 570841.0 89.134438 107530.0 91.054367 18859554.0 93.06987 217347.0 95.085716 200749.0 105.069473 580974.0 106.040993 927818.0 107.049026 3327123.0 107.077682 166700.0 107.08548 3322288.0 109.06472 793257.0 109.101227 937664.0 111.080353 2327683.0 115.054291 52391252.0 116.061996 1280039.0 116.739693 221691.0 117.06987 375650624.0 117.401642 219203.0 118.049713 137406.0 119.048752 148489.0 119.059914 173817.0 119.086456 164379.0 121.065086 155508.0 124.051491 182285.0 131.049255 693619.0 133.064529 908398.0 135.080383 24785086.0 136.111877 532809.0 143.0849 176056.0 145.064606 712373.0 146.096405 2585792.0 147.08075 283561.0 150.091431 270642.0 154.122879 190333.0 157.065216 131748.0 159.080704 237918.0 160.111969 576092.0 161.095459 160237.0 162.091705 186197.0 173.096207 202625.0 176.106796 1349268.0 185.096527 192769.0 187.11116 656879.0 213.127319 231341.0 228.137726 498636.0 229.159103 252803.0 231.137054 764356.0 233.152939 2716883.0 248.143478 264960.0 254.153778 151365.0 256.168396 2375250.0 258.18512 2555788.0 274.179718 1994556.0 346.216309 556026.0 374.247284 41297064.0 390.238525 151455.0 392.257904 195800240.0 394.300018 186703.0 417.360107 127845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115391 PEPMASS=374.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((2E)-3-phenylprop-2-enyl)-5-(2-ethoxyphenyl)-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC=Cc1ccccc1 INCHI=InChI=1S/C26H33NO2/c1-2-29-24-16-7-6-14-22(24)25-23-15-8-9-17-26(23,28)18-20-27(25)19-10-13-21-11-4-3-5-12-21/h3-7,10-14,16,23,25,28H,2,8-9,15,17-20H2,1H3/b13-10+ INCHIAUX=YHYQZSVKBBWONV-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115391 SCANS=12957 65.039001 19806.0 67.051064 4918.0 67.054657 70382.0 72.433853 3449.0 79.054367 19566.0 81.070099 22318.0 83.085678 17194.0 91.054367 562581.0 93.069687 14043.0 94.065353 5054.0 95.085487 13231.0 105.069481 27528.0 107.049149 36516.0 107.085503 33050.0 109.088417 4200.0 109.101189 35215.0 115.054298 1594379.0 116.062103 31447.0 116.743134 15658.0 117.069878 9187850.0 117.350502 3226.0 117.39817 8385.0 118.6698 3843.0 119.086159 4054.0 121.100471 4439.0 122.060707 3730.0 122.09684 4996.0 123.116623 4695.0 124.111893 6132.0 128.06163 21702.0 129.069641 17911.0 133.065201 30178.0 134.060562 4631.0 135.080307 156611.0 136.111938 4102.0 141.069427 6254.0 143.085236 13254.0 145.064758 19831.0 146.096283 69513.0 147.080582 7015.0 149.09642 3931.0 150.09108 16781.0 157.992645 3881.0 159.08107 4589.0 161.095169 4563.0 162.09111 15236.0 164.107117 14915.0 173.096848 4387.0 184.110977 4163.0 212.140823 4563.0 228.138489 8699.0 229.159607 27350.0 251.143387 4735.0 256.169037 36165.0 257.177765 5600.0 258.185638 41838.0 266.153442 7636.0 374.247345 3748356.0 376.127167 6912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115392 PEPMASS=295.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1,3-thiazol-2-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nccs2)cc(OC)c1OC INCHI=InChI=1S/C13H14N2O4S/c1-17-9-6-8(7-10(18-2)11(9)19-3)12(16)15-13-14-4-5-20-13/h4-7H,1-3H3,(H,14,15,16) INCHIAUX=XSAYHNGEJLPKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115392 SCANS=12958 50.468948 3519.0 51.0233 4731.0 53.038929 56864.0 55.018131 5498.0 55.054588 4329.0 65.038857 30475.0 66.046669 6083.0 67.018173 3019.0 67.054642 11786.0 69.033737 14793.0 71.049171 6260.0 71.60939 2930.0 75.044083 18972.0 78.046509 6491.0 79.054329 214271.0 81.0336 124820.0 81.069946 118555.0 82.041183 3938.0 83.012543 3240.0 83.049423 11252.0 84.959999 4023.0 85.028236 5154.0 90.976624 4421.0 91.053978 11878.0 92.025658 6289.0 93.033234 13589.0 94.04129 35912.0 95.049057 40036.0 96.056824 94119.0 97.064247 3496.0 99.043343 4729.0 105.033363 6354.0 107.012527 3669.0 107.048813 19710.0 108.056664 35124.0 109.028152 25859.0 109.06456 173368.0 111.043678 4932.0 111.080292 50874.0 113.023064 26043.0 113.059387 38698.0 121.028236 19051.0 122.035881 128611.0 123.043221 13878.0 124.05159 245279.0 125.059547 3666.0 126.995819 45602.0 127.038567 11099.0 128.046539 57209.0 137.022949 45514.0 139.074997 379878.0 141.017792 60866.0 141.053604 3662.0 143.069702 22005.0 151.038284 46093.0 152.046356 545825.0 155.034332 3909.0 156.04126 97495.0 158.780716 3002.0 167.032944 3716.0 167.069626 6197.0 180.040848 4291.0 184.03627 34529.0 185.080368 37483.0 195.064667 3830861.0 213.609528 3361.0 237.10965 3079.0 277.064026 16275.0 278.458405 3477.0 295.0737 493733.0 295.152435 16121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115393 PEPMASS=293.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1,3-thiazol-2-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nccs2)cc(OC)c1OC INCHI=InChI=1S/C13H14N2O4S/c1-17-9-6-8(7-10(18-2)11(9)19-3)12(16)15-13-14-4-5-20-13/h4-7H,1-3H3,(H,14,15,16) INCHIAUX=XSAYHNGEJLPKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115393 SCANS=12959 50.939819 2482.0 54.572048 2307.0 57.677589 2345.0 57.975269 9364.0 60.032749 2265.0 65.01403 80074.0 70.983223 20742.0 72.721497 2240.0 76.407883 2504.0 82.643982 2346.0 83.221977 2702.0 89.542587 2536.0 92.391533 3362.0 92.995453 9927.0 97.925987 2461.0 97.994217 1391193.0 127.616127 2276.0 137.023102 3110.0 142.992081 3436.0 155.681366 2611.0 157.702957 2422.0 158.986755 2958.0 191.009735 3718.0 191.045914 12517.0 191.680969 2486.0 201.029297 4657.0 205.024826 75522.0 206.032852 11260.0 215.046524 4368.0 219.040756 4658.0 220.048386 60173.0 221.056549 25267.0 230.986923 4655.0 231.994644 15961.0 233.002441 11702.0 235.017975 4484.0 235.07196 36777.0 249.033005 3548.0 263.012512 26616.0 278.036163 85450.0 292.982849 32737.0 293.059662 490100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115394 PEPMASS=317.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1,3-thiazol-2-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nccs2)cc(OC)c1OC INCHI=InChI=1S/C13H14N2O4S/c1-17-9-6-8(7-10(18-2)11(9)19-3)12(16)15-13-14-4-5-20-13/h4-7H,1-3H3,(H,14,15,16) INCHIAUX=XSAYHNGEJLPKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115394 SCANS=12960 54.393471 1877.0 54.474041 2276.0 63.676701 2364.0 65.546623 2409.0 66.770531 2290.0 106.71228 2510.0 121.438957 2134.0 130.064743 4625.0 130.128922 2183.0 144.080872 4921.0 145.083237 2798.0 149.023026 40608.0 317.055542 438388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115395 PEPMASS=304.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)amino]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(F)cc2)cc1OC INCHI=InChI=1S/C17H18FNO3/c1-21-16-8-3-12(11-17(16)22-2)15(20)9-10-19-14-6-4-13(18)5-7-14/h3-8,11,19H,9-10H2,1-2H3 INCHIAUX=KGRHNLQUVGOYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115395 SCANS=12961 53.039051 10750.0 66.744911 3638.0 75.02317 4201.0 82.399544 4452.0 84.9599 11367.0 92.37764 3034.0 92.384613 3618.0 95.02887 3981.0 96.037018 77735.0 97.044853 140176.0 104.049583 15768.0 107.049057 5885.0 111.552727 2786.0 113.039627 3270.0 119.536873 3003.0 122.039551 4732.0 124.055611 5635957.0 139.075165 105160.0 165.054398 4187.0 181.085693 743103.0 221.105179 2966.0 256.882843 3075.0 280.866302 4081.0 304.134125 11993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115396 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tangeretin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=ULSUXBXHSYSGDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115396 SCANS=12962 50.015652 344220.0 51.02356 479947.0 53.03915 758753.0 55.01836 667329.0 55.054859 136721.0 63.023369 127833.0 65.039017 730503.0 66.046944 376422.0 67.054657 85876.0 68.0261 2317933.0 68.997498 455115.0 69.033661 109912.0 77.034531 118575.0 77.039093 529857.0 79.01812 1779505.0 79.054573 11355697.0 81.033783 1233794.0 81.070137 3417633.0 82.329521 83461.0 83.012848 92959.0 83.04953 188321.0 91.054337 1936969.0 92.025833 4186548.0 93.033539 641598.0 93.069717 198527.0 94.041458 6725330.0 95.049263 4440145.0 96.020737 458836.0 96.233658 77855.0 103.054237 2246152.0 104.257729 80759.0 105.033524 2541767.0 105.04467 933314.0 105.069908 6305301.0 106.041634 112674.0 107.012779 2261516.0 107.049004 1959274.0 108.057587 93507.0 109.064857 14332264.0 111.044144 546163.0 115.054367 536010.0 118.041237 824692.0 119.049133 333024.0 120.056824 130650.0 121.064842 1931193.0 122.036247 18328332.0 123.043877 624964.0 123.080322 473608.0 125.059738 12761897.0 130.041397 113017.0 131.04924 535073.0 132.057083 319379.0 133.028168 335008.0 133.064819 6699434.0 134.035706 107390.0 135.043915 1043396.0 135.055084 6762584.0 135.079834 811042.0 136.175797 92630.0 137.059418 1838971.0 139.075287 400035.0 145.064789 155270.0 146.036209 192205.0 148.052048 1583361.0 149.059189 369051.0 149.07164 96998.0 150.031097 2688604.0 151.038712 177044.0 151.07547 2143880.0 153.018478 204879.0 153.054337 111588.0 154.463425 87766.0 161.023575 1675423.0 161.059677 4879112.0 162.031067 186995.0 163.039139 567041.0 163.075684 1459655.0 165.054703 166419872.0 167.032806 111108.0 168.041656 14861368.0 173.059982 181215.0 176.046799 10083357.0 177.018494 157321.0 177.054642 778104.0 179.032211 92421.0 180.041824 1457681.0 181.049911 489387.0 189.054504 154585.0 191.070267 83497248.0 192.041428 3927724.0 193.04982 199287.0 195.065277 1711712.0 204.00882 76383.0 207.064987 124026.0 208.071381 135517.0 208.530243 197198.0 208.67276 86801.0 209.043533 931931.0 220.03656 4376949.0 235.059677 3659177.0 235.085052 150637.0 239.06868 114432.0 267.065399 152459.0 269.082397 119091.0 285.075867 134394.0 294.051331 142233.0 295.061035 127853.0 297.038391 400952.0 297.074707 136733.0 309.075317 496999.0 311.054901 641221.0 312.063538 373361.0 325.07016 360995.0 327.085602 888768.0 331.116943 2887317.0 341.100525 185225.0 355.117889 1286017.0 358.104187 149496.0 373.127502 26625342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115397 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tangeretin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=ULSUXBXHSYSGDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115397 SCANS=12963 50.14941 4359.0 68.997429 49069.0 69.033821 98412.0 78.438858 4757.0 81.033943 4540.0 82.920776 5511.0 83.013222 9956.0 85.028923 5227.0 95.012917 7325.0 97.028572 6182.0 99.044052 47075.0 104.268547 7727.0 108.056793 9858.0 109.02832 7668.0 115.039124 18182.0 116.832237 4839.0 118.637787 4765.0 121.064552 25611.0 122.036072 6341.0 123.007477 27170.0 127.038803 199033.0 132.057022 72839.0 133.064636 442507.0 134.036194 7289.0 134.072418 63382.0 135.043884 697978.0 137.023392 99542.0 139.003052 22722.0 145.064804 22821.0 147.006927 5579.0 150.031555 5734.0 151.002518 19457.0 151.039383 18208.0 152.046783 7259.0 153.017914 26772.0 155.032852 32948.0 155.085098 4450.0 159.044357 34585.0 159.080917 10773.0 161.059464 42254.0 162.03035 6415.0 165.018417 114112.0 166.99762 5217.0 167.033432 53336.0 168.00499 96390.0 168.041351 16798.0 168.057175 6401.0 169.013702 9861.0 169.065231 6699.0 170.072144 4721.0 171.080582 10845.0 172.051575 7158.0 173.05928 7876.0 174.065964 17061.0 177.053909 24331.0 179.033356 29731.0 180.041702 31291.0 181.012955 39491.0 181.048508 8471.0 181.064804 8678.0 183.02861 1855251.0 183.077805 34903.0 185.059036 10190.0 185.09639 10418.0 186.015518 166850.0 187.074417 7784.0 188.082062 6559.0 193.012985 174118.0 195.029816 7003.0 195.079697 10704.0 195.999405 7997.0 197.042633 7212.0 198.067291 21223.0 199.023132 23863.0 199.0755 10866.0 200.04657 9601.0 201.038132 28753.0 201.056274 62309.0 201.089432 6074.0 202.062225 30798.0 203.069855 7784.0 205.048309 6803.0 207.028183 10940.0 209.008713 8330.0 211.023438 1765442.0 212.046783 8106.0 213.054733 18062.0 213.091003 28606.0 214.010101 9378.0 214.062332 145857.0 215.069962 29112.0 216.077805 82237.0 226.063599 47387.0 227.069946 177588.0 228.041367 348775.0 228.077621 12961.0 229.030869 453006.0 229.053818 53546.0 229.078217 11029.0 239.069504 51076.0 240.074692 5016.0 241.048523 21349.0 241.084885 26002.0 242.057144 156631.0 243.065063 103288.0 244.072479 153479.0 246.051315 43378.0 247.060074 84289.0 248.067307 30087.0 251.068863 35237.0 253.085999 9284.0 254.056656 112299.0 255.064896 38216.0 256.072754 38954.0 257.044281 51847.0 257.074768 6735.0 259.059998 25244.0 265.08725 18049.0 266.093109 9753.0 267.064911 65926.0 268.071442 52781.0 269.080292 395740.0 270.052032 25651.0 271.05957 1475574.0 272.067291 267766.0 273.075897 23433.0 279.065125 22335.0 281.079865 29592.0 282.015411 7785.0 282.052124 455573.0 282.08728 30025.0 283.059937 515634.0 283.095306 41502.0 284.067383 48429.0 285.038879 499992.0 285.075073 104898.0 287.089417 35127.0 293.08136 7726.0 294.088287 27713.0 295.061981 16283.0 295.095764 40089.0 296.067871 42492.0 297.075256 1935881.0 298.046143 8898.0 299.054474 661092.0 299.087219 29650.0 300.062256 1820638.0 307.062012 8034.0 308.127441 5372.0 309.075104 37715.0 310.04715 16770.0 311.053955 53682.0 311.090912 90636.0 312.098694 7827.0 312.90802 7670.0 313.032349 43691.0 313.069458 189252.0 314.039825 14355.0 314.077759 74588.0 315.048096 209196.0 315.085785 940055.0 316.054291 5637.0 323.05484 146551.0 323.094238 8498.0 325.069855 614870.0 326.041718 8746.0 327.048035 65841.0 327.0867 76379.0 328.057037 1630459.0 329.101257 79341.0 337.072296 5543.0 339.084534 61166.0 340.093353 8491.0 341.064667 27845.0 341.10437 9228.0 341.442383 7254.0 342.071472 7862.0 343.080627 9551511.0 357.096283 53634.0 358.103882 925521.0 366.097931 6979.0 373.127533 13131208.0 374.997833 8355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115398 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tangeretin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=ULSUXBXHSYSGDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115398 SCANS=12964 50.01569 400561.0 51.023602 357830.0 53.039089 1050711.0 55.018341 739884.0 55.054909 351379.0 56.646332 99610.0 65.039047 869615.0 66.046898 454594.0 67.054764 197820.0 68.026047 2337643.0 68.997543 434221.0 69.034119 100781.0 71.01329 109532.0 71.167511 80617.0 77.038712 641356.0 77.730453 77691.0 78.04644 111548.0 79.018013 2174714.0 79.023048 78076.0 79.054527 12232302.0 79.309868 68903.0 81.033768 1158897.0 81.070129 3655001.0 83.049667 316216.0 91.054314 2478601.0 92.025757 4296474.0 92.358704 79770.0 93.033684 691347.0 93.069809 165025.0 94.041428 6675902.0 94.087837 78468.0 95.049217 4434881.0 96.020844 549353.0 103.054153 2265057.0 105.033493 2613181.0 105.044792 1060773.0 105.069862 6621823.0 106.040672 111641.0 107.012756 2181606.0 107.049057 2075778.0 108.057602 92221.0 109.064812 15499172.0 111.043861 591005.0 115.054352 655407.0 116.062302 78255.0 118.041199 726503.0 118.065277 89766.0 119.049667 289534.0 120.057571 133852.0 121.064857 2195283.0 122.036186 18763632.0 123.04409 509204.0 123.080559 424479.0 125.059692 12873907.0 130.040039 115319.0 131.04921 609957.0 132.057175 334971.0 133.028534 181029.0 133.064774 7481819.0 134.03653 149633.0 135.044006 1052644.0 135.055069 6934323.0 135.080078 1137240.0 137.059662 1941154.0 139.075592 433219.0 145.064987 140657.0 146.036362 183702.0 147.043976 183757.0 147.080353 119273.0 148.052032 1915946.0 149.059799 352135.0 150.031128 2832839.0 151.039673 111363.0 151.075394 2433572.0 153.018768 338745.0 161.023468 1648301.0 161.059601 6101373.0 162.03064 136049.0 163.039719 779464.0 163.075485 1514009.0 164.504929 127450.0 165.054642 196216704.0 165.608307 102626.0 168.04158 15691513.0 173.059525 123435.0 176.046722 11258292.0 177.018372 359055.0 177.054749 593767.0 180.041595 1785257.0 180.057358 84275.0 181.049408 607433.0 189.055328 150356.0 190.38475 80351.0 191.07019 102174288.0 192.041351 4572484.0 193.049438 375212.0 193.084549 106272.0 195.064896 1885641.0 205.049255 102190.0 208.072388 333851.0 208.838043 196436.0 209.043839 913716.0 211.074341 127661.0 220.011368 157427.0 220.036362 4715838.0 235.033142 161823.0 235.059631 4455217.0 239.070831 105108.0 266.057343 96728.0 267.063934 166630.0 281.079834 143641.0 284.070435 84145.0 285.075928 90438.0 289.208008 83656.0 294.052429 183845.0 295.059418 188457.0 297.039276 445763.0 297.074554 247670.0 309.075165 602724.0 310.047974 87307.0 311.054871 881579.0 312.063995 347366.0 325.070587 361154.0 326.080688 114846.0 327.085663 1345399.0 331.116699 3657034.0 341.102142 399394.0 343.077209 117506.0 355.117523 1437384.0 358.104187 152881.0 373.127472 36610992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115399 PEPMASS=395.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tangeretin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1 INCHI=InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 INCHIAUX=ULSUXBXHSYSGDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115399 SCANS=12965 55.952751 3122.0 56.22369 2622.0 66.732277 2877.0 78.700943 2780.0 93.254021 3207.0 96.675018 2727.0 104.149277 3030.0 118.632103 4104.0 119.176743 2699.0 209.170486 3785.0 233.006332 5597.0 293.04126 5162.0 305.04187 14523.0 307.01825 6839.0 321.035522 15407.0 322.044403 5073.0 350.039734 23857.0 365.062469 631290.0 380.086121 867243.0 395.109711 3705628.0 395.255493 75011.0 413.120972 11481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115400 PEPMASS=318.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="bis[(3,5-dimethoxyphenyl)methyl]amine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNCc2cccc(OC)c2OC)cc(OC)c1 INCHI=InChI=1S/C18H23NO4/c1-20-15-8-13(9-16(10-15)21-2)11-19-12-14-6-5-7-17(22-3)18(14)23-4/h5-10,19H,11-12H2,1-4H3 INCHIAUX=QJBUAXNMSWORKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115400 SCANS=12966 51.023731 7045.0 52.031429 9076.0 55.01833 23524.0 59.049709 47418.0 65.038971 288715.0 67.054657 163791.0 71.04966 6719.0 71.955757 4878.0 75.044197 10211.0 77.039207 21174.0 78.046448 57103.0 79.054337 53794.0 80.062172 8059.0 81.033669 19580.0 82.390846 5984.0 91.054367 2252764.0 92.370537 4921.0 93.069977 420689.0 95.049133 72693.0 95.079437 6924.0 95.085617 75827.0 103.054131 57247.0 104.277962 5087.0 105.0336 6685.0 105.044838 17351.0 105.069817 67750.0 106.041443 76122.0 107.049217 28220.0 108.056938 85153.0 109.064873 197890.0 119.049377 24569.0 119.060341 83801.0 120.056923 5915.0 121.064774 735983.0 122.072777 7681.0 123.080391 521970.0 124.051712 52387.0 125.060226 8383.0 135.044052 1656322.0 135.080566 194889.0 135.63887 7863.0 136.051895 22151456.0 136.194321 5156.0 136.46524 6862.0 139.075226 267722.0 148.052368 6579.0 149.059387 8060.0 150.067154 62126.0 151.075272 8396404.0 153.090546 29618.0 165.090942 810662.0 166.086273 88127.0 169.085083 63892.0 179.104904 5617.0 180.101715 284774.0 183.080338 9076.0 194.072693 6054.0 195.080383 61266.0 196.089706 4922.0 201.091019 10216.0 208.086349 15031.0 209.095596 23555.0 210.103485 9886.0 211.075363 74082.0 212.083832 5421.0 213.090546 5478.0 223.074707 71620.0 224.082474 16840.0 225.090683 27215.0 226.098038 31758.0 227.105774 20441.0 238.098343 178989.0 239.07019 68184.0 239.104889 71211.0 241.083603 9222.0 241.121658 43642.0 243.101883 6366.0 253.084885 8125.0 254.093353 105818.0 255.099747 42640.0 266.526581 5431.0 268.10849 8790.0 269.11673 301823.0 270.12439 22416.0 271.096283 17189.0 273.146576 5206.0 285.111725 10100.0 286.118225 18424.0 289.142059 18901.0 301.142883 3076332.0 318.169281 2219437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115401 PEPMASS=635.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="bis[(3,5-dimethoxyphenyl)methyl]amine CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNCc2cccc(OC)c2OC)cc(OC)c1 INCHI=InChI=1S/C18H23NO4/c1-20-15-8-13(9-16(10-15)21-2)11-19-12-14-6-5-7-17(22-3)18(14)23-4/h5-10,19H,11-12H2,1-4H3 INCHIAUX=QJBUAXNMSWORKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115401 SCANS=12967 53.038952 3314.0 57.685219 3033.0 65.038963 4976.0 71.952347 3454.0 76.834312 3411.0 78.046883 3213.0 91.054367 86333.0 92.365913 4741.0 93.069946 16514.0 104.276047 3601.0 109.064568 6074.0 121.064957 37597.0 123.080643 31208.0 135.043961 67072.0 135.080795 6919.0 136.051941 1282963.0 139.075317 17594.0 151.075333 325554.0 157.948517 3322.0 165.09108 46020.0 166.085953 5130.0 180.10025 3499.0 238.099152 15909.0 242.74559 3269.0 254.092819 4934.0 269.117126 12541.0 301.143158 113298.0 318.169495 636186.0 662.765442 3473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115402 PEPMASS=384.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-3-[4-(2-hydroxyethyl)piperazinyl]-4-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCN1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1 INCHI=InChI=1S/C21H22ClN3O2/c22-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)20(21(27)23-18)25-10-8-24(9-11-25)12-13-26/h1-7,14,26H,8-13H2,(H,23,27) INCHIAUX=XLYSDMZAMKIWBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115402 SCANS=12968 52.65271 4530.0 56.04998 46727.0 58.065681 57481.0 59.353889 5537.0 60.044762 26173.0 66.746223 4457.0 67.054832 5737.0 68.049881 112956.0 69.04512 10253.0 69.057602 3969.0 70.065529 1786817.0 72.044609 18282.0 72.081223 21024.0 74.060417 30642.0 79.822083 4167.0 82.052887 48011.0 82.065376 18171.0 82.407181 4442.0 83.060638 370133.0 84.081032 96336.0 86.060341 37162.0 86.096741 29139.0 88.07589 2355266.0 89.039963 4300.0 91.054451 21564.0 94.065338 64455.0 96.080811 26251.0 97.07634 8801.0 100.075737 129434.0 102.09127 49449.0 103.054123 17542.0 105.069946 5170.0 112.075508 90323.0 114.09127 138943.0 115.054321 83657.0 117.069901 20524.0 118.065002 4473.0 118.66066 5523.0 128.094406 10411.0 130.065125 91327.0 131.072906 235176.0 142.065018 148407.0 143.072723 21473.0 144.068436 6778.0 144.080444 50523.0 154.005341 10475.0 160.075653 66785.0 164.025909 6057.0 166.005249 70672.0 168.020859 4980.0 170.060333 60308.0 171.067627 6585.0 180.020844 24363.0 181.01622 25401.0 192.093353 29162.0 193.088684 9227.0 203.072021 17789.0 204.081024 75232.0 205.088943 6409.0 206.096176 9079.0 207.067581 20414.0 207.104233 17324.0 216.082367 45592.0 217.088455 1058203.0 218.08255 29462.0 218.097153 30743.0 219.03215 7090.0 219.067856 18821.0 219.089142 313282.0 220.075562 90559.0 220.098328 6617.0 224.024063 17293.0 226.041595 29248.0 227.049698 22480.0 227.072739 255072.0 229.075745 48853.0 232.075851 8105.0 232.100021 22435.0 233.085007 15094.0 233.106934 362143.0 234.079132 69466.0 234.114822 94391.0 235.083664 33691.0 237.031937 6844.0 238.041275 248126.0 239.049118 20325.0 240.050018 8119.0 242.03685 24144.0 242.074707 63385.0 243.091782 107053.0 244.074677 33568.0 244.099487 132888.0 245.083328 401465.0 246.077774 82047.0 247.086288 5162627.0 248.094437 84531.0 251.039917 6396.0 252.057266 674595.0 253.050949 45629.0 254.036102 149459.0 254.070557 59637.0 255.043411 28600.0 255.068802 20623.0 256.052002 24048.0 259.085876 9258.0 260.094055 27301.0 261.101868 638372.0 262.041565 249023.0 262.109467 262664.0 262.141388 8903.0 263.036377 58423.0 264.044678 110662.0 265.052094 8206.0 266.036011 27141.0 267.042175 27048.0 267.06958 27100.0 268.042847 140048.0 269.047638 402484.0 269.083527 1394193.0 270.054779 140915.0 271.062317 66444.0 273.101715 25352.0 276.046753 6411.0 277.052551 74315.0 278.060211 7609.0 279.033478 11369.0 279.068207 379899.0 280.051788 1355383.0 281.04718 1457704.0 282.055054 789589.0 283.063019 96499.0 284.070618 8674.0 287.115387 7166.0 293.046722 11271.0 294.054871 23415.0 295.062897 1026746.0 296.033569 47260.0 296.068695 10976.0 297.078491 3528006.0 299.094849 10998.0 309.078308 45855.0 310.076874 6648.0 311.093994 24835.0 321.079712 66380.0 322.073639 1251123.0 323.094025 22924.0 324.08783 25430.0 325.107544 10921.0 336.089142 112459.0 337.09726 549579.0 338.103729 5331.0 340.121124 5062.0 364.121552 20875.0 382.132385 53818.0 382.208252 9695.0 384.146881 13134547.0 386.102478 9177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115403 PEPMASS=406.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-3-[4-(2-hydroxyethyl)piperazinyl]-4-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCN1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1 INCHI=InChI=1S/C21H22ClN3O2/c22-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)20(21(27)23-18)25-10-8-24(9-11-25)12-13-26/h1-7,14,26H,8-13H2,(H,23,27) INCHIAUX=XLYSDMZAMKIWBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115403 SCANS=12969 104.292427 2672.0 108.825958 2689.0 118.6689 3638.0 125.494171 2604.0 130.077866 2725.0 226.54715 3036.0 260.465485 2693.0 308.970703 2666.0 386.184052 2720.0 406.129059 2724176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115404 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-3-[4-(2-hydroxyethyl)piperazinyl]-4-phenylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCN1CCN(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1 INCHI=InChI=1S/C21H22ClN3O2/c22-16-6-7-18-17(14-16)19(15-4-2-1-3-5-15)20(21(27)23-18)25-10-8-24(9-11-25)12-13-26/h1-7,14,26H,8-13H2,(H,23,27) INCHIAUX=XLYSDMZAMKIWBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115404 SCANS=12970 63.68132 2589.0 73.968758 2529.0 79.765022 2598.0 86.061432 2583.0 87.686996 2331.0 88.240372 2547.0 93.685043 2433.0 97.834763 3234.0 118.669617 3078.0 120.385696 2636.0 136.235001 2803.0 178.005554 4337.0 192.008698 2849.0 218.060791 2964.0 226.043396 3264.0 240.047531 3963.0 241.03009 30100.0 245.072815 5556.0 247.052124 4350.0 249.067017 3734.0 254.03743 31204.0 266.037537 22985.0 267.033051 312439.0 267.884216 2762.0 268.041229 31779.0 269.049316 67882.0 277.054596 11765.0 279.032166 3674.0 281.048676 88815.0 291.057037 12897.0 293.049408 43717.0 295.064636 148546.0 297.081421 21730.0 297.111542 2601.0 307.062378 3771.0 309.079987 2845.0 318.088959 4277.0 322.075134 19776.0 338.106598 91799.0 350.108063 4836.0 352.123291 27856.0 380.118622 3893.0 382.132965 1153632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115405 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(benzimidazol-2-ylthiomethyl)-4-methoxybenzaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14N2O2S/c1-20-15-7-6-11(9-19)8-12(15)10-21-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,17,18) INCHIAUX=SYPXMILWPQNCMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115405 SCANS=12971 51.02372 3378.0 53.03907 25143.0 53.608879 2682.0 55.018299 4362.0 58.950829 3578.0 65.038986 164071.0 65.04277 6671.0 67.05468 66115.0 67.058327 5611.0 73.947487 3519.0 77.039169 13235.0 78.0467 5138.0 81.033798 7475.0 84.960114 3273.0 91.05439 3746601.0 93.07 850650.0 95.04908 40715.0 97.075539 3849.0 103.053841 5528.0 105.033279 4118.0 105.045029 6277.0 106.041489 50639.0 107.049004 12678.0 109.045052 4084.0 109.06485 101912.0 118.648613 4415.0 119.049187 1328409.0 121.064774 298720.0 124.051849 52662.0 134.036377 72689.0 135.044037 15811.0 137.059723 346310.0 147.055176 191972.0 149.059692 4693496.0 152.046677 147849.0 152.060593 5534.0 163.033051 13978.0 169.616592 3083.0 180.113922 3408.0 241.539642 3163.0 272.146759 6323.0 299.084534 978132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115406 PEPMASS=297.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(benzimidazol-2-ylthiomethyl)-4-methoxybenzaldehyde CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14N2O2S/c1-20-15-7-6-11(9-19)8-12(15)10-21-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,17,18) INCHIAUX=SYPXMILWPQNCMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115406 SCANS=12972 57.975101 8695.0 63.390011 2180.0 68.995071 2959.0 87.771782 2204.0 92.376831 2594.0 93.61393 2185.0 104.286873 2595.0 112.985451 3057.0 134.520309 2090.0 136.208817 3147.0 137.516129 2080.0 148.010071 315592.0 163.033493 13396.0 205.076843 4697.0 233.072174 51528.0 236.042053 4061.0 237.049545 10280.0 264.036041 50688.0 265.044159 251980.0 283.053467 4455.0 292.129456 2148.0 296.979767 2572.0 297.068726 15627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115407 PEPMASS=321.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(benzimidazol-2-ylthiomethyl)-4-methoxybenzaldehyde CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14N2O2S/c1-20-15-7-6-11(9-19)8-12(15)10-21-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,17,18) INCHIAUX=SYPXMILWPQNCMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115407 SCANS=12973 52.046902 2390.0 58.796749 2586.0 60.852699 1995.0 66.732727 2799.0 73.351768 2408.0 82.385017 2496.0 91.054031 2942.0 118.636887 3074.0 172.00589 19864.0 220.599579 2719.0 321.066315 1089622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115408 PEPMASS=333.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(benzimidazol-2-ylthiomethyl)-4-methoxybenzaldehyde CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C16H14N2O2S/c1-20-15-7-6-11(9-19)8-12(15)10-21-16-17-13-4-2-3-5-14(13)18-16/h2-9H,10H2,1H3,(H,17,18) INCHIAUX=SYPXMILWPQNCMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115408 SCANS=12974 57.975101 2463.0 73.957176 2363.0 134.703278 2193.0 148.010162 141861.0 163.033447 3389.0 208.842316 10350.0 229.676956 2394.0 233.072205 37151.0 236.042343 3793.0 237.0504 4127.0 264.036194 31482.0 265.044037 148879.0 268.774567 2657.0 297.070404 60324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115409 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 INCHIAUX=QELDJEKNFOQJOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115409 SCANS=12975 58.06559 29846.0 60.764851 6071.0 66.745934 6647.0 79.160278 6012.0 104.325729 5511.0 118.659073 6325.0 152.062042 23640.0 153.069321 36089.0 165.069656 170752.0 165.084427 8892.0 166.077744 59732.0 167.085281 60316.0 176.062653 13478.0 177.070343 42750.0 178.077209 250513.0 179.08522 178470.0 180.093018 104391.0 181.064072 51300.0 181.100876 32707.0 182.071793 7978.0 183.080658 7810.0 189.068924 108007.0 189.084305 6150.0 190.077271 297606.0 191.085129 1390075.0 192.09288 148469.0 193.064896 187810.0 193.10051 157854.0 194.072266 317948.0 195.080139 141768.0 197.096237 11379.0 202.077271 121344.0 203.085068 165104.0 204.054993 8041.0 205.064529 313026.0 205.098877 66607.0 206.07225 441544.0 207.046677 8931.0 207.080002 541398.0 208.08783 804789.0 209.060806 70089.0 209.095673 177702.0 210.066742 28748.0 211.074936 13834.0 217.064331 57749.0 218.072235 405189.0 219.080032 1287814.0 220.051315 16010.0 220.087906 496803.0 221.034134 10122.0 221.058914 387408.0 221.09552 413810.0 222.067429 178004.0 222.103058 72285.0 223.074677 134026.0 223.110977 297344.0 224.082825 231594.0 225.090485 77321.0 229.073135 10625.0 231.079895 517815.0 232.087646 14765.0 233.05899 177987.0 233.095413 147453.0 234.067047 228646.0 235.074844 1500572.0 236.082657 5350620.0 237.090363 1008157.0 238.061783 639691.0 238.084015 6700.0 238.095108 7304.0 238.100983 9201.0 239.069 24970.0 239.106155 59936.0 241.084641 13844.0 245.060013 12494.0 246.066803 193297.0 247.074829 2470100.0 248.082596 3616924.0 249.054031 243390.0 249.090118 334983.0 250.062653 52706.0 250.098068 163137.0 251.071121 113308.0 251.105881 1322971.0 252.077545 145679.0 252.106918 11334.0 253.085251 1225667.0 254.093597 7888.0 259.073303 6670.0 261.090393 157829.0 262.067902 8541.0 262.097931 170638.0 263.069641 964876.0 264.077484 5343123.0 265.085236 5015475.0 266.056366 143210.0 266.091949 32770.0 267.100708 455204.0 268.108398 83275.0 269.079742 31547.0 277.085754 150383.0 278.092316 153565.0 279.10083 5543700.0 280.108551 1398888.0 281.080078 3007708.0 283.094696 10356.0 284.103363 34087.0 286.119476 8347.0 294.121552 9428.0 295.095245 51334.0 296.103516 1660419.0 299.127228 145541.0 310.14212 25455.0 311.126801 6295678.0 313.141479 23940.0 325.141602 12249.0 327.144135 9344.0 342.169006 9902216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115410 PEPMASS=364.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3 INCHIAUX=QELDJEKNFOQJOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115410 SCANS=12976 63.551289 2212.0 63.575359 2491.0 77.519493 2414.0 118.654266 3009.0 136.207611 2341.0 206.581268 2547.0 212.63089 3512.0 212.652252 3238.0 248.144257 2641.0 349.128021 20994.0 364.151184 1938508.0 382.160126 19975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115411 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C19H20N2O/c1-13-7-9-15(10-8-13)19(22)20-12-11-16-14(2)21-18-6-4-3-5-17(16)18/h3-10,21H,11-12H2,1-2H3,(H,20,22) INCHIAUX=UFVAHARQVVXOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115411 SCANS=12977 50.562149 2763.0 54.5714 3606.0 55.018311 3811.0 65.039047 140451.0 67.054642 69977.0 69.896423 2903.0 74.836594 3295.0 75.999863 3399.0 80.049789 3644.0 82.420547 3009.0 91.054428 406360.0 93.069794 15896.0 95.049141 19663.0 109.064941 110979.0 115.054337 24307.0 116.062103 3993.0 117.05761 39505.0 117.070068 83803.0 119.049232 3589981.0 120.052368 6985.0 129.070068 4651.0 130.065201 73077.0 131.073914 9320.0 131.085266 61277.0 132.080719 22049.0 136.076141 37298.0 141.069656 54393.0 142.065872 7773.0 143.073044 1168594.0 146.095901 7841.0 156.080872 15304.0 157.088791 36215.0 157.582581 3643.0 158.096466 8568178.0 162.091248 129266.0 258.12851 12549.0 276.138763 47234.0 293.164551 555590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115412 PEPMASS=315.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C19H20N2O/c1-13-7-9-15(10-8-13)19(22)20-12-11-16-14(2)21-18-6-4-3-5-17(16)18/h3-10,21H,11-12H2,1-2H3,(H,20,22) INCHIAUX=UFVAHARQVVXOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115412 SCANS=12978 73.976372 3598.0 92.407883 4188.0 104.317337 3446.0 121.064667 26873.0 122.067963 22847.0 123.069832 5043.0 124.713951 2888.0 136.253525 3734.0 151.075455 4081.0 163.245514 3414.0 182.04657 3382.0 183.056717 5705.0 192.035156 3890.0 196.08548 3335.0 198.051819 12439.0 199.055756 19635.0 200.05722 26447.0 211.071365 3452.0 212.078781 6555.0 213.08226 6896.0 214.094803 6006.0 215.09697 17452.0 226.094437 5746.0 227.099152 5302.0 228.105179 17797.0 229.075958 6543.0 239.064011 3751.0 241.076935 25476.0 242.088074 19191.0 243.091736 26334.0 244.098679 16814.0 254.08754 13570.0 255.09465 7415.0 256.06842 5894.0 256.099304 26508.0 257.071259 23772.0 257.115967 21327.0 258.120789 23373.0 259.12323 125607.0 269.080109 21236.0 270.085114 35830.0 271.086487 178411.0 272.093994 38578.0 282.077972 4448.0 283.086151 15338.0 284.06546 13981.0 285.066162 40316.0 286.074615 38234.0 298.079681 27463.0 299.081482 302634.0 300.089294 149440.0 314.137207 3986.0 315.111145 1407044.0 315.146027 6441678.0 356.173523 4654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115413 PEPMASS=291.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C19H20N2O/c1-13-7-9-15(10-8-13)19(22)20-12-11-16-14(2)21-18-6-4-3-5-17(16)18/h3-10,21H,11-12H2,1-2H3,(H,20,22) INCHIAUX=UFVAHARQVVXOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115413 SCANS=12979 66.765221 2928.0 82.427277 2594.0 92.410873 2187.0 92.995697 3486.0 104.323334 3811.0 104.681717 2024.0 108.990807 3396.0 130.066132 13602.0 134.061218 478954.0 154.992889 13288.0 174.997849 2353.0 204.98941 16016.0 209.526642 10916.0 242.986954 2798.0 270.981384 27941.0 290.986725 24961.0 291.150635 777406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115414 PEPMASS=337.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C19H20N2O/c1-13-7-9-15(10-8-13)19(22)20-12-11-16-14(2)21-18-6-4-3-5-17(16)18/h3-10,21H,11-12H2,1-2H3,(H,20,22) INCHIAUX=UFVAHARQVVXOTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115414 SCANS=12980 54.589958 2621.0 56.526379 2033.0 59.99567 2177.0 92.989967 2610.0 92.995567 24617.0 104.333351 2307.0 104.995819 3786.0 108.990913 10589.0 111.047417 2525.0 116.995811 12132.0 131.923294 2148.0 134.060989 20488.0 142.993454 2766.0 143.040924 2295.0 154.992691 9077.0 158.032379 2786.0 166.991974 2725.0 170.987198 3484.0 172.885681 3049.0 192.990234 5190.0 204.989975 26474.0 210.42305 4526.0 220.984512 4113.0 232.9841 3018.0 242.986816 5280.0 266.986267 48361.0 270.982391 13094.0 291.1492 23657.0 292.981598 2656.0 316.983124 61774.0 336.974915 61338.0 337.119507 4029.0 351.831085 2868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115415 PEPMASS=253.086 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-2-[4-phenyl-5-(3,4,5-trimethoxyphenyl)(1,2,4 -triazol-3-ylthio)]acetamide CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(O)=NN=Cc3cccnc3)n2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N6O4S/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17/h4-15H,16H2,1-3H3,(H,28,32)/b27-15+ INCHIAUX=VJDGWXPJZPCCKQ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115415 SCANS=12981 54.034481 5843.0 65.039047 6111.0 70.087761 3480.0 78.034073 36781.0 79.041809 81384.0 79.046623 4331.0 79.054001 3876.0 80.049812 17545.0 83.262604 3126.0 91.054283 60600.0 92.049553 40276.0 93.057373 93579.0 95.036842 6316.0 95.060318 4373.0 96.044502 19585.0 98.984039 6172.0 103.054123 14452.0 104.049477 6199.0 104.289612 3767.0 105.044693 1303664.0 106.047409 19201.0 106.052612 30314.0 106.06498 198143.0 107.048729 4876.0 107.060303 38570.0 107.068062 8588.0 108.044418 3762.0 109.010628 15291.0 109.039513 3679.0 111.031403 786312.0 112.034843 21165.0 117.057404 4779.0 118.052643 4838.0 119.060204 89862.0 119.75119 2770.0 120.045769 7939.0 120.055634 170303.0 120.067917 32239.0 121.010651 3965.0 122.071114 43939.0 131.060455 16503.0 132.04454 7223.0 132.056671 3633.0 132.0681 3994.0 134.036255 13472.0 134.059982 125403.0 134.071106 16394.0 135.054626 5234.0 146.07193 4552.0 148.038635 4737.0 149.01622 53984.0 150.024902 36176.0 150.05513 12335.0 162.06604 156105.0 163.027161 3676.0 163.074814 34589.0 164.034729 13933.0 165.01828 6372.0 174.055511 4718.0 175.049286 3663.0 178.049591 21901.0 179.033783 6933.0 180.081558 3100.0 187.048584 4401.0 188.058365 5174.0 191.045578 15311.0 193.072113 23488.0 194.038773 3719.0 194.080841 52601.0 195.064957 144599.0 195.084671 7124.0 196.06926 4009.0 207.061691 6195.0 208.075241 12380.0 209.08313 5928.0 210.079056 15053.0 211.08667 11843.0 215.052307 3963.0 220.096695 14221.0 220.671967 3214.0 222.065094 4181.0 222.570267 5161.0 223.085785 12644.0 224.070389 24090.0 230.065109 38134.0 234.101715 4243.0 235.108704 3415.0 236.06395 5181.0 236.569595 6273.0 237.076096 3476.0 238.063263 19143.0 239.081192 5408.0 240.0634 12999.0 242.037888 4617.0 245.070099 20393.0 245.57373 6924.0 249.086487 23133.0 250.091278 3067.0 252.058334 17442.0 253.085846 2442637.0 253.587219 328715.0 254.074738 18337.0 262.095245 5152.0 263.095673 5559.0 268.05423 20975.0 268.085175 3796.0 269.059814 14454.0 269.092041 21596.0 270.112366 78212.0 271.11554 4772.0 273.598663 37337.0 278.092346 18715.0 280.052856 6002.0 281.060974 40763.0 282.066254 20288.0 284.046478 10959.0 284.113403 6148.0 285.056946 23766.0 291.097656 3989.0 292.095062 4247.0 294.091156 20834.0 296.048218 102585.0 297.054657 28628.0 298.063629 51062.0 299.067322 4227.0 300.078796 36567.0 307.083008 18824.0 308.048798 10683.0 308.102417 5580.0 309.055023 25088.0 309.102814 3689.0 310.063721 6904.0 312.042664 115784.0 312.07843 9998.0 313.048859 15301.0 314.057495 5074.0 322.061798 4069.0 323.077972 22866.0 323.124115 3382.0 324.133331 34397.0 326.059082 88095.0 327.06546 33240.0 328.073608 43589.0 337.092316 4878.0 338.056213 6231.0 342.089874 379092.0 343.095612 80441.0 344.103485 7006.0 350.057495 6152.0 353.121857 27178.0 354.054352 12927.0 355.087952 20221.0 357.113953 3759.0 367.083618 4487.0 371.079224 7017.0 383.115967 5900.0 384.101807 20710.0 385.102539 4562.0 401.127045 68432.0 402.129578 6403.0 505.162628 3307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115416 PEPMASS=505.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-2-[4-phenyl-5-(3,4,5-trimethoxyphenyl)(1,2,4 -triazol-3-ylthio)]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(O)=NN=Cc3cccnc3)n2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N6O4S/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17/h4-15H,16H2,1-3H3,(H,28,32)/b27-15+ INCHIAUX=VJDGWXPJZPCCKQ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115416 SCANS=12982 53.03907 8996.0 55.01828 4766.0 58.444309 3860.0 65.039124 45333.0 66.046883 4308.0 66.883034 4516.0 75.044258 5372.0 78.034073 30574.0 79.054443 82592.0 80.049698 83478.0 81.033539 20959.0 81.069977 26740.0 89.03904 5219.0 90.033684 5983.0 91.054314 53763.0 92.049469 90667.0 92.382812 3903.0 93.044746 9502.0 93.057228 23650.0 95.048851 17052.0 95.060257 8856.0 96.056664 8956.0 103.05381 22636.0 104.049294 58190.0 104.061813 7358.0 105.044701 108256.0 105.056793 8938.0 105.069633 22420.0 106.052299 26829.0 106.064934 50294.0 107.048973 25233.0 107.060173 34382.0 108.044197 115795.0 108.05658 4385.0 109.010132 6791.0 109.064728 54030.0 110.059753 9820.0 111.031311 24282.0 111.08017 7098.0 113.023148 24423.0 113.059334 6161.0 117.044479 15508.0 118.041206 16407.0 118.052147 26992.0 119.049637 8677.0 119.060051 70707.0 120.044342 35720.0 120.055428 155733.0 120.926407 3677.0 121.010468 34225.0 121.028267 8806.0 121.039581 21292.0 121.064407 9088.0 122.006264 5013.0 122.036171 37177.0 122.071083 98935.0 124.021507 43216.0 124.051582 52807.0 128.046692 35786.0 131.048935 6178.0 131.059937 7829.0 132.04422 33702.0 132.054794 7216.0 133.053207 7794.0 133.064575 45936.0 134.036285 8008.0 134.060181 12138.0 134.071075 176500.0 135.031082 19367.0 135.04393 24958.0 135.055145 15930.0 136.021454 70996.0 136.038559 31474.0 138.036636 5463.0 139.063721 7461.0 139.075195 145117.0 141.017822 34627.0 143.06987 9786.0 147.043854 46736.0 148.038757 16959.0 148.051315 6817.0 149.016525 326357.0 149.059494 16759.0 150.024536 16671.0 150.054428 34382.0 150.06749 24482.0 151.038925 5965.0 152.046448 145437.0 156.04155 65863.0 156.398148 4272.0 159.430527 4375.0 160.038864 4817.0 160.052109 5166.0 161.058838 5684.0 162.0672 120337.0 163.039459 78237.0 164.034958 5847.0 165.024124 7726.0 165.090668 7879.0 166.043045 20938.0 167.070847 6083.0 168.076569 4555.0 178.048813 255212.0 178.063049 32713.0 179.033646 4696.0 179.05809 4849.0 182.080475 4251.0 184.036957 18345.0 185.080811 17076.0 189.065323 15942.0 191.026489 15286.0 191.044235 4608.0 193.070892 415396.0 193.087601 120460.0 194.038345 21546.0 194.081177 161823.0 194.358765 6922.0 195.064926 6837743.0 195.772522 8147.0 204.064896 5437.0 205.060669 4574.0 207.075745 49548.0 208.084671 41229.0 209.086258 4665.0 220.096039 4735.0 222.102158 20239.0 223.087601 4965.0 224.070343 28859.0 233.053864 5060.0 235.016251 5342.0 235.040894 5858.0 240.063568 18133.0 240.340607 4847.0 248.654251 4258.0 249.086472 304384.0 250.039291 38072.0 250.095169 7533.0 251.106155 7112.0 252.058731 55622.0 253.065109 36451.0 254.073502 83570.0 255.082016 24705.0 266.069153 13662.0 266.092346 27789.0 267.07663 6806.0 268.052521 16431.0 270.03421 5882.0 270.067688 9894.0 270.111572 69889.0 278.092896 28408.0 280.054443 21696.0 281.061523 60115.0 282.068909 41643.0 282.091034 21279.0 283.04422 6136.0 283.076416 54594.0 284.048401 9007.0 285.056885 8203.0 286.064087 8240.0 290.091614 4632.0 291.097656 5400.0 294.069366 7447.0 295.076874 22697.0 296.048157 175513.0 296.102875 14923.0 297.057098 18213.0 297.122559 19907.0 298.06366 251731.0 300.042114 7587.0 300.078064 41986.0 307.079529 4234.0 308.049286 48438.0 308.084412 4773.0 308.103485 6966.0 309.056305 7326.0 310.063446 131415.0 311.072357 8036.0 312.042938 187839.0 312.080536 18455.0 312.131866 29992.0 313.051178 7759.0 314.058716 210065.0 322.065033 21311.0 323.076721 13652.0 323.117584 4833.0 324.13269 25005.0 326.058319 168712.0 328.074432 153802.0 338.058624 33419.0 340.0737 40177.0 342.089935 182813.0 343.099762 6275.0 344.10553 225479.0 350.058838 22683.0 353.122498 7266.0 354.05249 19854.0 356.104828 38066.0 368.067719 16741.0 384.100342 2973673.0 505.164246 3007430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115417 PEPMASS=503.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-2-[4-phenyl-5-(3,4,5-trimethoxyphenyl)(1,2,4 -triazol-3-ylthio)]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(O)=NN=Cc3cccnc3)n2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N6O4S/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17/h4-15H,16H2,1-3H3,(H,28,32)/b27-15+ INCHIAUX=VJDGWXPJZPCCKQ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115417 SCANS=12983 57.975189 622224.0 67.633522 3020.0 71.558167 2890.0 72.974892 3388.0 89.389397 3187.0 90.034752 19415.0 92.390762 2993.0 96.092209 2544.0 97.341377 2799.0 117.045883 188788.0 118.041 11915.0 136.0224 17163.0 148.004669 3015.0 157.597412 2936.0 163.027557 19301.0 178.050705 26884.0 200.873688 2894.0 211.049606 4917.0 251.046494 3850.0 269.025848 3623.0 280.073212 34299.0 281.06723 4834.0 284.050659 11841.0 294.088043 4574.0 295.094727 22285.0 296.065033 3101.0 310.119568 30741.0 311.115784 2967.0 312.044952 376070.0 325.132385 5188.0 327.068329 60281.0 342.091736 399870.0 355.110809 3432.0 356.102173 3349.0 382.088043 5007.0 399.113373 181480.0 414.14444 3663.0 429.168091 301033.0 471.616333 3267.0 503.15097 76304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115418 PEPMASS=549.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-2-[4-phenyl-5-(3,4,5-trimethoxyphenyl)(1,2,4 -triazol-3-ylthio)]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(O)=NN=Cc3cccnc3)n2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N6O4S/c1-33-20-12-18(13-21(34-2)23(20)35-3)24-29-30-25(31(24)19-9-5-4-6-10-19)36-16-22(32)28-27-15-17-8-7-11-26-14-17/h4-15H,16H2,1-3H3,(H,28,32)/b27-15+ INCHIAUX=VJDGWXPJZPCCKQ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115418 SCANS=12984 51.34824 2859.0 57.975208 15165.0 73.968147 2681.0 92.399879 4193.0 104.308983 3554.0 117.046272 3216.0 163.026962 2901.0 195.699631 2413.0 207.934921 17989.0 265.777618 2491.0 312.045898 6526.0 342.092102 5514.0 394.39502 3017.0 399.112244 9291.0 429.167999 5347.0 503.15036 14202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115419 PEPMASS=251.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-phenyl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C=CC(=O)c2ccccc2)c(C)c1 INCHI=InChI=1S/C18H18O/c1-13-11-14(2)17(15(3)12-13)9-10-18(19)16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+ INCHIAUX=KPFVYLKSZJDQAE-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115419 SCANS=12985 50.01582 12720.0 51.02359 33068.0 53.039131 78592.0 55.01849 8138.0 58.169449 5368.0 58.90303 5613.0 65.039062 7612.0 66.746536 6904.0 67.054733 41693.0 72.544037 6173.0 73.956909 6702.0 77.038696 52732.0 79.054543 596334.0 81.033867 66875.0 82.401527 6212.0 84.023216 5620.0 84.95993 23910.0 91.054413 509600.0 92.380058 7454.0 93.069878 7474.0 95.049271 331674.0 98.984253 50530.0 103.05426 521748.0 104.785599 6178.0 105.033546 5056205.0 105.069893 1047616.0 107.049103 179895.0 107.08532 29220.0 115.054291 197079.0 116.06208 10566.0 117.069878 782547.0 119.085548 103472.0 121.101257 136768.0 123.080673 6823.0 128.062027 135949.0 129.069748 219156.0 129.080109 11902.0 130.077759 1348973.0 131.04921 1087477.0 131.085739 22753.0 133.101044 42707.0 141.069916 12775.0 143.085632 367987.0 144.093689 31019.0 145.101257 3986000.0 147.080765 49862.0 149.09642 32336.0 153.068619 7067.0 155.08577 102395.0 155.54451 6613.0 158.072784 77169.0 160.088531 23619.0 165.070282 13726.0 166.077576 9326.0 167.085526 12739.0 173.096146 2034007.0 174.992081 7379.0 178.077377 23497.0 179.0858 52112.0 180.093002 14125.0 181.101486 31401.0 191.085571 34927.0 192.075851 7474.0 192.092987 69649.0 193.101501 55400.0 194.109131 34759.0 195.117386 11624.0 202.07782 30143.0 203.064072 10441.0 203.085678 260118.0 203.106354 12106.0 204.09346 7733.0 205.10231 52449.0 206.108856 38875.0 207.116714 31012.0 208.124817 30619.0 209.13208 10740.0 212.186203 9289.0 216.092499 9019.0 217.101593 146704.0 218.108917 1473576.0 221.096512 94531.0 221.132492 30288.0 222.10437 7004.0 223.148163 39992.0 231.117035 9837.0 233.132294 1039257.0 235.111282 12025.0 236.119232 115784.0 251.142838 9089766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115420 PEPMASS=273.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-phenyl-3-(2,4,6-trimethylphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C=CC(=O)c2ccccc2)c(C)c1 INCHI=InChI=1S/C18H18O/c1-13-11-14(2)17(15(3)12-13)9-10-18(19)16-7-5-4-6-8-16/h4-12H,1-3H3/b10-9+ INCHIAUX=KPFVYLKSZJDQAE-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115420 SCANS=12986 51.630379 2437.0 53.46785 2992.0 81.17765 2413.0 84.960007 3735.0 103.05423 26804.0 105.03347 2674.0 115.054199 32410.0 118.718643 2435.0 129.0336 55311.0 143.049225 42121.0 145.06488 10988.0 155.059921 9334.0 157.989624 3007.0 171.044128 90954.0 189.054886 20202.0 202.077469 21333.0 215.086517 3690.0 217.100891 18378.0 226.076508 3216.0 227.085663 4330.0 228.09285 9804.0 234.158844 2433.0 237.554718 2568.0 238.448593 2926.0 272.61319 4605.0 273.090393 802284.0 273.124603 1230593.0 294.047302 2551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115421 PEPMASS=362.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methyl-4-[(1-methyl-5-phenylimidazol-2-ylthio)methyl]hydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3ncc(-c4ccccc4)n3C)c2c1 INCHI=InChI=1S/C21H19N3OS/c1-14-8-9-18-17(10-14)16(11-20(25)23-18)13-26-21-22-12-19(24(21)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,25) INCHIAUX=SWVUHHODQJZXJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115421 SCANS=12987 67.09407 3767.0 71.790176 3639.0 73.946922 5811.0 82.391724 4831.0 91.05442 60282.0 92.371132 4535.0 98.627258 3933.0 102.046143 5688.0 103.053864 47488.0 104.04921 4777.0 114.924103 4100.0 115.05426 72458.0 116.049667 6014.0 117.05703 41686.0 117.069763 21741.0 118.065063 129168.0 121.010567 83610.0 128.062241 62686.0 129.069672 10284.0 130.06514 507740.0 131.072952 348908.0 132.080429 56073.0 140.049622 61879.0 142.065613 43142.0 143.073639 17752.0 144.08078 1159136.0 145.075989 35673.0 145.088028 6636.0 148.021484 1401439.0 154.065079 112748.0 155.059143 8211.0 155.072983 166776.0 156.067322 5923.0 157.052063 14643.0 157.076126 125029.0 158.083466 39419.0 159.09166 539745.0 160.075638 103537.0 162.03746 23336.0 170.060486 5847.0 171.091492 24661.0 172.075577 305846.0 173.083511 3240371.0 175.033768 5351.0 176.053055 98243.0 178.048996 5030.0 186.036697 16605.0 188.040314 7913.0 189.048019 6743304.0 190.055801 5704609.0 191.06279 39925.0 204.047394 222350.0 237.083649 5864.0 287.153625 16425.0 300.149933 4671.0 314.127777 5405.0 328.143066 75566.0 329.15213 8225.0 362.131683 6533200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115422 PEPMASS=384.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methyl-4-[(1-methyl-5-phenylimidazol-2-ylthio)methyl]hydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3ncc(-c4ccccc4)n3C)c2c1 INCHI=InChI=1S/C21H19N3OS/c1-14-8-9-18-17(10-14)16(11-20(25)23-18)13-26-21-22-12-19(24(21)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,25) INCHIAUX=SWVUHHODQJZXJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115422 SCANS=12988 51.013981 2440.0 51.623859 2516.0 62.44891 2204.0 77.660927 2031.0 92.377769 2595.0 103.382118 2294.0 104.2827 2781.0 110.788269 2539.0 136.206284 2784.0 150.250854 2935.0 157.457687 2370.0 195.06546 57699.0 212.037827 362165.0 251.704575 2588.0 253.06398 3791.0 277.531738 2482.0 384.113831 577196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115423 PEPMASS=360.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-methyl-4-[(1-methyl-5-phenylimidazol-2-ylthio)methyl]hydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3ncc(-c4ccccc4)n3C)c2c1 INCHI=InChI=1S/C21H19N3OS/c1-14-8-9-18-17(10-14)16(11-20(25)23-18)13-26-21-22-12-19(24(21)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,23,25) INCHIAUX=SWVUHHODQJZXJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115423 SCANS=12989 54.166439 2111.0 57.089779 2218.0 57.975189 62192.0 63.08279 2284.0 63.30954 2161.0 64.202507 2285.0 73.964523 3443.0 87.925583 2333.0 92.389557 2298.0 92.569023 2184.0 93.297073 2286.0 104.296272 2011.0 137.864288 2380.0 146.307236 2597.0 171.069778 2879.0 172.077057 5398.0 189.049835 10015.0 192.68721 3013.0 203.058777 25408.0 291.884155 4804.0 299.319305 2804.0 326.145447 2286.0 360.117188 75276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115424 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115424 SCANS=12990 54.580059 5464.0 58.065639 22554.0 71.745934 5818.0 72.748627 5578.0 127.795708 6237.0 131.813614 4940.0 152.063202 24775.0 153.069824 32970.0 161.871796 5268.0 163.055435 7289.0 165.069626 168385.0 166.077682 61587.0 167.085724 70809.0 176.063278 32040.0 177.069565 46851.0 178.07756 255524.0 179.085297 190312.0 180.093262 121164.0 181.064209 81396.0 181.101196 21619.0 182.072403 9145.0 183.080505 9425.0 185.369858 7585.0 189.069382 128325.0 190.061813 5283.0 190.077438 344413.0 191.085266 1550339.0 192.058502 8614.0 192.09314 172851.0 193.064819 222038.0 193.100708 188044.0 194.072311 344417.0 195.080093 157053.0 196.08812 13621.0 197.097015 8173.0 201.069702 23339.0 202.057327 9149.0 202.077591 161137.0 203.066818 6081.0 203.08522 154975.0 204.057526 19970.0 204.093567 22876.0 205.042343 7922.0 205.064575 353236.0 205.098389 78276.0 206.072403 461775.0 207.080231 608016.0 208.087921 919481.0 209.060318 76835.0 209.095718 206151.0 210.067368 26620.0 211.076263 29724.0 215.085922 9823.0 217.06395 68040.0 218.047867 11900.0 218.072342 449905.0 219.080139 1398441.0 220.05011 21689.0 220.087997 529011.0 221.034576 12185.0 221.041916 9830.0 221.059402 376059.0 221.095963 439896.0 222.067307 209331.0 222.102188 63755.0 223.075104 143907.0 223.111542 296763.0 224.061417 7216.0 224.082947 255256.0 225.090408 74910.0 229.076416 22601.0 231.080109 619637.0 232.050095 7275.0 232.087463 24507.0 233.03334 7888.0 233.059433 208153.0 233.095901 155455.0 234.067017 263085.0 234.09935 8493.0 234.104065 8542.0 235.074966 1671444.0 236.082779 5744424.0 237.058136 38964.0 237.090561 1060697.0 238.061935 665181.0 239.069809 25631.0 239.106064 59798.0 241.085876 13893.0 245.059875 20820.0 246.066788 202643.0 247.074982 2553004.0 248.082794 3899772.0 249.054535 245096.0 249.090744 371418.0 250.062439 38895.0 250.098541 151779.0 251.071701 126099.0 251.106064 1385042.0 252.077545 159134.0 253.085388 1306364.0 261.090546 142011.0 262.066345 9254.0 262.098175 174015.0 263.069855 985148.0 264.077667 5644207.0 265.085449 5119427.0 266.057037 159991.0 266.092834 31914.0 267.100922 433323.0 268.10907 85002.0 269.080505 37978.0 277.085266 138074.0 278.092926 140243.0 279.101013 5836560.0 280.108765 1551992.0 280.317719 6422.0 281.080231 3031401.0 283.095978 9621.0 284.10321 44538.0 285.108948 7753.0 286.120361 12571.0 293.116241 10597.0 294.031128 5968.0 294.119965 10626.0 295.095428 46964.0 296.103699 1690960.0 298.120728 12503.0 299.127045 134076.0 310.142914 23266.0 311.126984 6543382.0 313.142609 27902.0 325.142883 10728.0 327.143677 7843.0 340.533112 10649.0 342.16925 9797173.0 343.818146 9057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115425 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115425 SCANS=12991 51.929161 3950.0 58.06559 8778.0 65.720284 4555.0 77.148247 4522.0 82.408859 4756.0 95.676224 5418.0 110.42234 4187.0 152.062683 9853.0 153.069229 7235.0 157.168884 4259.0 163.055496 6809.0 165.069534 90856.0 166.077179 39126.0 167.085281 37395.0 176.063004 8178.0 177.070236 30713.0 178.077377 135403.0 179.085068 108068.0 179.101227 5944.0 180.057251 4896.0 180.092865 65545.0 181.064682 37621.0 181.101517 5988.0 182.070602 5598.0 189.069046 75018.0 190.077469 170370.0 191.085144 772676.0 192.093033 89530.0 193.064484 102592.0 193.100525 85532.0 194.072189 163948.0 195.079956 92724.0 195.117416 4258.0 196.08844 10178.0 201.068573 5623.0 202.07753 78125.0 203.085068 81085.0 204.057297 6751.0 204.093201 10224.0 205.064514 194542.0 205.100388 28493.0 206.072342 234899.0 206.094223 9728.0 207.080093 361929.0 208.087875 463331.0 209.060822 39875.0 209.095581 106675.0 210.067062 10037.0 210.104095 4408.0 211.074768 19349.0 217.064163 39963.0 218.047974 7038.0 218.072205 258629.0 219.080002 787106.0 220.050842 11961.0 220.08786 280930.0 221.059174 204263.0 221.09584 229500.0 221.120285 8477.0 222.067444 96269.0 222.103455 29218.0 223.075272 77545.0 223.111084 165538.0 224.082657 140600.0 225.090302 44255.0 229.074265 6782.0 231.079926 353811.0 232.088104 18156.0 233.059082 112081.0 233.09581 85435.0 234.066788 136384.0 234.094635 7074.0 234.104004 6509.0 235.074875 949947.0 236.082626 3184705.0 237.090454 615567.0 238.061951 378706.0 239.068802 8435.0 239.106094 37858.0 241.085114 9568.0 246.067017 111100.0 247.07486 1377482.0 248.082657 2065659.0 249.054367 144318.0 249.090469 200476.0 249.119873 5250.0 250.062302 34922.0 250.098251 80675.0 251.071411 70192.0 251.10585 760859.0 252.077682 91440.0 253.085312 750205.0 261.09079 80077.0 262.065826 8739.0 262.097778 100400.0 263.069702 593021.0 264.077545 3006741.0 265.085297 2909918.0 266.057373 83841.0 266.090485 16444.0 267.100952 227786.0 268.109467 44519.0 269.081573 23461.0 277.085846 79947.0 278.092651 67297.0 279.100861 3063272.0 280.108612 748846.0 281.080109 1676933.0 283.09491 5413.0 284.103882 23009.0 293.114349 5039.0 294.121521 8349.0 295.095306 29196.0 296.103546 862909.0 299.12735 75280.0 310.143677 10249.0 311.126831 3248323.0 313.143311 8505.0 342.169098 4668334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115426 PEPMASS=364.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115426 SCANS=12992 71.27565 2255.0 72.090202 2236.0 86.846474 2511.0 92.363197 3381.0 96.044167 3617.0 97.028397 28000.0 101.564163 2514.0 101.735992 2403.0 104.270439 2474.0 109.480042 2475.0 136.06163 27907.0 148.062119 25398.0 148.073395 2765.0 186.077164 3828.0 196.061707 4256.0 204.087585 4231.0 211.702225 2517.0 214.072021 90424.0 232.08284 51269.0 255.62204 2368.0 278.282562 2499.0 303.475922 2636.0 329.700256 2772.0 346.115417 4474.0 349.126923 28352.0 364.15152 2296413.0 382.161957 25933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115427 PEPMASS=364.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isocorydine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C20H23NO4/c1-21-8-7-12-10-15(24-3)20(25-4)18-16(12)13(21)9-11-5-6-14(23-2)19(22)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/t13-/m0/s1 INCHIAUX=QELDJEKNFOQJOY-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115427 SCANS=12993 88.131111 2201.0 102.013077 2245.0 124.730873 2563.0 136.218277 2855.0 137.758926 2305.0 349.129333 10015.0 364.151062 1049793.0 382.16217 16045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115428 PEPMASS=292.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenyl)-4-oxochromen-3-yloxy]ethanenitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3 INCHIAUX=LITCKBAOXMKNTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115428 SCANS=12994 55.018429 3980.0 75.749924 4221.0 77.039673 5244.0 91.054688 20577.0 92.360847 4986.0 104.062241 9843.0 104.263321 4058.0 105.033257 32619.0 115.054558 17186.0 117.069962 73455.0 119.049187 122608.0 121.028328 30137.0 131.049423 24074.0 132.056992 132406.0 132.151566 4585.0 133.028687 23006.0 136.177307 4109.0 138.031616 5488.0 150.243011 3576.0 152.061829 11564.0 153.070007 18964.0 165.069809 53930.0 166.077316 73169.0 167.085739 20766.0 178.077866 63301.0 179.085831 42343.0 181.064697 350160.0 181.100998 70750.0 191.085831 25352.0 192.091385 4356.0 194.072647 62737.0 195.080383 143489.0 195.098999 6857.0 196.086853 4395.0 205.063995 14539.0 206.072372 19049.0 209.05954 294149.0 209.093414 31624.0 219.080017 19119.0 221.059708 15509.0 222.067291 22428.0 223.074997 70845.0 224.082977 707269.0 225.090866 26660.0 234.068008 9708.0 235.075348 58281.0 236.047897 19284.0 236.082977 20804.0 236.113007 6171.0 237.054398 6879066.0 238.000854 6440.0 247.076721 8890.0 249.053833 34531.0 250.064102 56122.0 251.070053 11329388.0 252.077713 9453499.0 253.117096 8641.0 265.085297 268711.0 292.096344 2640914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115429 PEPMASS=292.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenyl)-4-oxochromen-3-yloxy]ethanenitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3 INCHIAUX=LITCKBAOXMKNTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115429 SCANS=12995 55.15757 2738.0 62.531071 2706.0 67.626228 2798.0 73.949142 3630.0 82.398499 2720.0 84.959587 5705.0 89.830132 2674.0 92.376747 3706.0 104.062042 4060.0 104.283043 2803.0 105.032997 5267.0 105.353394 3261.0 115.054893 3113.0 117.069817 12022.0 119.049217 28378.0 120.667023 2668.0 121.028587 5674.0 131.048904 4742.0 132.056717 23278.0 133.027802 3726.0 153.070221 3539.0 165.069534 14712.0 166.077545 15849.0 167.084915 3232.0 178.077576 13097.0 179.084854 12084.0 181.064377 64180.0 181.100571 12635.0 194.072464 12925.0 195.080063 27217.0 209.059113 57875.0 209.095291 4763.0 215.428802 3801.0 219.080109 5162.0 223.074692 13749.0 224.082748 129199.0 234.066284 2998.0 235.074921 12226.0 236.083878 3453.0 237.054153 1525253.0 249.053802 4734.0 250.062378 11748.0 251.069794 2536996.0 252.077545 2149366.0 265.084991 61256.0 292.096039 569926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115430 PEPMASS=314.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenyl)-4-oxochromen-3-yloxy]ethanenitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3 INCHIAUX=LITCKBAOXMKNTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115430 SCANS=12996 53.72916 2805.0 55.054749 27516.0 56.057671 4041.0 56.96468 18372.0 60.29784 2819.0 73.947983 3446.0 81.173653 2816.0 82.391586 3457.0 83.085152 16437.0 88.924347 2737.0 104.272392 3324.0 106.831963 2886.0 145.02623 3242.0 146.031158 4214.0 149.022797 11036.0 150.026474 4056.0 153.018494 28135.0 154.022079 21846.0 160.046768 5825.0 163.223007 2495.0 197.340515 2918.0 215.069855 11117.0 216.07341 28154.0 231.050568 3436.0 240.056381 3654.0 243.064606 5248.0 244.067429 31904.0 253.050064 3576.0 254.053238 13294.0 254.324783 2944.0 261.051086 5046.0 271.059723 44819.0 272.06311 366272.0 274.059723 5182855.0 286.058075 4215.0 292.07074 19136.0 293.085663 24697.0 293.585632 4325.0 301.588806 6793.0 302.091187 93813.0 302.590546 40993.0 311.097565 3654.0 313.042938 27592.0 313.600037 23497.0 314.077789 1605852.0 315.085236 42097.0 319.701721 3132.0 328.029968 14039.0 332.090027 5980.0 355.106262 11957.0 461.100708 3200.0 592.572266 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115431 PEPMASS=314.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenyl)-4-oxochromen-3-yloxy]ethanenitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C18H13NO3/c1-12-6-8-13(9-7-12)17-18(21-11-10-19)16(20)14-4-2-3-5-15(14)22-17/h2-9H,11H2,1H3 INCHIAUX=LITCKBAOXMKNTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115431 SCANS=12997 73.078987 2688.0 84.959976 14850.0 91.053909 2721.0 92.368553 2602.0 113.009163 2370.0 120.295227 2483.0 136.194443 2617.0 167.909149 2318.0 220.606537 2800.0 267.92746 4484.0 274.059418 1170963.0 292.070221 2874.0 293.250092 2709.0 313.04361 4774.0 314.078705 200692.0 315.086578 15445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115432 PEPMASS=362.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[bisbenzylamino]-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1O INCHI=InChI=1S/C23H23NO3/c1-27-23-14-20(12-13-21(23)25)22(26)17-24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,25H,15-17H2,1H3 INCHIAUX=QXVWXZGTMHKLSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115432 SCANS=12998 51.023418 6311.0 63.02338 23069.0 65.038933 713488.0 65.883713 4257.0 77.039017 4293.0 79.054352 17808.0 89.038742 7963.0 90.046982 7359.0 90.829941 7509.0 91.054291 20868934.0 91.279953 7061.0 92.394417 5433.0 94.041153 4966.0 103.053871 40674.0 106.065132 79827.0 115.054123 10590.0 118.05545 10886.0 118.064934 322988.0 119.072311 7423.0 120.080559 430035.0 122.03598 21722.0 125.059334 5925.0 132.044235 116319.0 132.080261 9216.0 133.028305 170972.0 133.697281 5646.0 134.058731 5126.0 136.111771 4932.0 137.059525 748626.0 141.069427 61504.0 148.039383 17385.0 148.075684 6127.0 151.038727 105841.0 151.051682 5776.0 152.061844 17696.0 153.06958 149360.0 162.054794 6851.0 163.063507 8349.0 164.070297 21515.0 165.055542 15590.0 165.069504 380751.0 166.077271 766489.0 167.084198 8227.0 176.069839 17859.0 178.077591 17273.0 179.057861 7929.0 179.08522 143233.0 180.093506 17715.0 181.06456 93223.0 181.100784 983919.0 182.07959 4586.0 194.080215 7235.0 195.0802 6818.0 198.068527 9257.0 198.127213 4484.0 204.080276 9660.0 210.127335 75134.0 211.736084 7831.0 213.090485 649025.0 220.074844 24735.0 222.090698 143408.0 238.08609 19933.0 253.110367 31488.0 254.116776 232883.0 255.087112 6119.0 270.111603 561836.0 312.13681 33883.0 344.164062 38424.0 362.174042 7586157.0 366.304962 4695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115433 PEPMASS=384.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[bisbenzylamino]-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one, chloride CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1O INCHI=InChI=1S/C23H23NO3/c1-27-23-14-20(12-13-21(23)25)22(26)17-24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,25H,15-17H2,1H3 INCHIAUX=QXVWXZGTMHKLSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115433 SCANS=12999 59.02179 2237.0 77.205009 2687.0 78.520859 3056.0 91.054413 4657.0 100.456383 2382.0 104.302132 3520.0 115.382797 2098.0 136.233322 2421.0 234.073822 2295.0 249.381256 2722.0 317.209747 2365.0 324.63501 2357.0 384.156006 546322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115434 PEPMASS=360.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[bisbenzylamino]-1-(4-hydroxy-3-methoxyphenyl)ethan-1-one, chloride CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1O INCHI=InChI=1S/C23H23NO3/c1-27-23-14-20(12-13-21(23)25)22(26)17-24(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-14,25H,15-17H2,1H3 INCHIAUX=QXVWXZGTMHKLSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115434 SCANS=13000 54.41185 2037.0 55.179249 2175.0 63.841061 2203.0 67.018547 10005.0 73.992493 2234.0 79.466507 2589.0 81.034187 3348.0 93.034592 3847.0 94.721649 2485.0 95.013786 11181.0 98.837936 2390.0 105.034843 4804.0 107.013893 9467.0 108.02169 14519.0 109.029442 60805.0 121.029617 112708.0 122.037338 59471.0 123.008881 62389.0 125.024437 11709.0 135.009048 15234.0 138.031921 2752.0 138.651794 2521.0 149.024277 39847.0 150.032349 130506.0 163.027756 9989.0 178.117859 2533.0 210.093018 12427.0 226.087509 13587.0 247.89183 2840.0 254.08252 91471.0 265.427155 2730.0 282.306885 2639.0 291.884918 2771.0 345.137482 65324.0 360.160736 379412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115435 PEPMASS=302.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-chloro(2-pyridyl))-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1ccc(Cl)cn1 INCHI=InChI=1S/C16H16ClN3O/c17-14-5-6-15(18-9-14)19-16(21)11-20-8-7-12-3-1-2-4-13(12)10-20/h1-6,9H,7-8,10-11H2,(H,18,19,21) INCHIAUX=DQWVBJJWBWNKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115435 SCANS=13001 50.825001 3957.0 52.615841 4024.0 54.523869 4117.0 54.70298 3998.0 70.029167 8209.0 79.054443 6060.0 80.502022 4554.0 84.067169 4500.0 91.054268 244508.0 91.874718 4484.0 92.375427 6085.0 93.069527 5281.0 96.044441 4328.0 101.002548 6037.0 103.054176 20644.0 105.045242 14859.0 105.069778 385689.0 111.994667 6381.0 114.01091 35942.0 115.053932 110681.0 116.062462 8517.0 117.069733 1116535.0 118.064957 32086.0 118.077454 26256.0 119.085403 913063.0 128.061829 29065.0 129.010132 5944.0 129.021255 244707.0 129.069672 358889.0 130.005264 78268.0 130.064957 124415.0 131.07283 712520.0 132.080643 46102.0 134.096268 881668.0 141.021286 2400420.0 143.018265 27812.0 143.072495 7449.0 144.080704 514871.0 145.088959 49208.0 145.62973 5141.0 145.641739 13600.0 146.096252 20678816.0 146.552887 14282.0 146.564194 5030.0 149.155884 4786.0 153.023132 5177.0 156.081421 5430.0 169.016083 9431496.0 171.012756 100000.0 171.028366 5463.0 172.075317 257254.0 173.078644 4806.0 174.091141 454634.0 206.886856 5419.0 231.891846 4814.0 236.082016 5692.0 240.396011 4333.0 302.104889 5837562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115436 PEPMASS=324.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-chloro(2-pyridyl))-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1ccc(Cl)cn1 INCHI=InChI=1S/C16H16ClN3O/c17-14-5-6-15(18-9-14)19-16(21)11-20-8-7-12-3-1-2-4-13(12)10-20/h1-6,9H,7-8,10-11H2,(H,18,19,21) INCHIAUX=DQWVBJJWBWNKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115436 SCANS=13002 56.715382 2191.0 59.268459 2456.0 88.082603 2442.0 92.372467 3379.0 118.648529 2402.0 151.531418 3149.0 190.997925 14840.0 311.666321 2549.0 324.086853 704757.0 339.472321 2494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115437 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5'-DIHYDROXY-4-METHOXYCHALCONE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1 INCHI=InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,17,19H,1H3/b8-4+ INCHIAUX=FUQGIYDZGLORRC-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115437 SCANS=13003 53.002899 5247.0 53.039429 5215.0 55.01841 52411.0 55.021172 4879.0 56.649189 3910.0 58.94878 4116.0 61.650139 3789.0 63.023819 9384.0 65.038933 38845.0 67.01828 7518.0 67.054764 27539.0 68.99752 184136.0 69.001518 8472.0 69.033852 37474.0 71.013268 20723.0 71.549088 4517.0 74.096893 4647.0 74.256447 4520.0 77.039177 10164.0 79.049217 5046.0 79.054573 316756.0 81.033836 1323063.0 81.07029 6761.0 83.013199 6595.0 84.959877 5711.0 89.039146 8374.0 90.046257 5129.0 91.05442 179130.0 92.35775 4332.0 93.070236 19854.0 94.041397 6815.0 95.01297 23067.0 95.049454 51887.0 96.020767 168562.0 103.054253 230303.0 105.069977 2388636.0 105.64576 4231.0 106.041924 6188.0 107.042686 4217.0 107.049202 355003.0 109.028572 81894.0 109.064758 60007.0 111.007721 62238.0 111.044167 61599.0 115.054314 94255.0 118.041351 763173.0 119.049133 83158.0 121.028793 6764.0 121.039467 4468.0 121.064903 73817.0 123.044113 1631679.0 124.051643 7736.0 127.039146 116534.0 131.049347 24873.0 131.08606 6067.0 132.057205 4879.0 133.064926 200085.0 134.072571 4362.0 135.044144 139909.0 136.599518 4334.0 136.609894 7548.0 137.023468 16531360.0 137.438019 9588.0 137.449341 5110.0 139.039047 34203.0 141.070007 86015.0 145.064453 18622.0 146.036301 1094272.0 147.043976 107526.0 148.052155 28106.0 149.061157 8543.0 153.070053 23898.0 155.033981 76112.0 155.047516 6586.0 155.085571 38047.0 157.06488 27391.0 158.072815 17518.0 159.08046 20286.0 160.052231 32155.0 161.059814 7832997.0 163.038925 209580.0 165.054703 24628.0 165.070145 92376.0 166.076813 4474.0 168.056961 20760.0 169.064804 289766.0 173.059906 33159.0 173.096008 10216.0 181.063904 6773.0 182.073105 20338.0 183.080276 98827.0 185.059875 5413.0 186.067322 29609.0 187.07489 8051.0 193.064957 17496.0 194.072388 9801.0 197.059677 188727.0 197.092163 5639.0 198.067764 4287.0 199.074722 6991.0 201.091019 57553.0 210.067078 30801.0 211.075241 72776.0 213.054947 31138.0 214.062515 4809.0 221.059418 5907.0 225.091629 5652.0 227.070236 16447.0 229.085907 669661.0 237.054443 108685.0 238.062653 26183.0 239.070282 10055.0 241.049103 98370.0 253.084747 29130.0 256.072113 98038.0 271.096222 4705611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115438 PEPMASS=269.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',5'-DIHYDROXY-4-METHOXYCHALCONE CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1 INCHI=InChI=1S/C16H14O4/c1-20-13-6-2-11(3-7-13)4-8-15(18)14-10-12(17)5-9-16(14)19/h2-10,17,19H,1H3/b8-4+ INCHIAUX=FUQGIYDZGLORRC-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115438 SCANS=13004 55.154221 2646.0 67.018356 5451.0 68.997673 16238.0 69.03437 4594.0 75.216888 2347.0 79.018257 6141.0 80.026459 124239.0 91.018677 194477.0 95.01342 14947.0 102.870483 2722.0 103.697563 2989.0 107.013649 201432.0 108.0215 672472.0 109.028999 26769.0 112.016273 4908.0 117.034622 5964.0 119.050018 6010.0 123.008537 68124.0 124.016708 15674.0 133.02951 3798.0 133.066315 3312.0 135.008499 101459.0 136.016281 423551.0 148.016327 32612.0 153.019089 58132.0 161.024246 99609.0 165.070511 4399.0 172.886139 10094.0 180.006271 21238.0 193.065613 15244.0 195.045044 17174.0 197.063187 3708.0 200.880737 13734.0 209.059708 32885.0 213.055725 29436.0 225.090225 3090.0 227.071228 12166.0 230.922546 3793.0 235.038208 2777.0 237.055557 70143.0 253.04985 23437.0 269.081848 1413899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115439 PEPMASS=419.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyl-3,3-dimethyl-1-oxo-11-(3-propoxyphenyl)-2,3,4-trihydro-5H,11H-benzo[ b]benzo[2,1-f]1,4-diazepine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 INCHI=InChI=1S/C26H30N2O3/c1-5-13-31-19-10-8-9-18(14-19)25-24-21(15-26(3,4)16-23(24)30)27-20-11-6-7-12-22(20)28(25)17(2)29/h6-12,14,25,27H,5,13,15-16H2,1-4H3 INCHIAUX=AECKHVBXVWKZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115439 SCANS=13005 55.054722 1282908.0 69.033478 115678.0 83.049408 11759359.0 85.891441 108461.0 91.054573 145487.0 92.049271 230545.0 92.384804 103729.0 104.294571 105718.0 107.04908 415926.0 107.059937 172090.0 109.064972 135448.0 109.075851 217615.0 119.049698 130559.0 119.060402 658325.0 130.065109 227481.0 131.060379 486997.0 132.068512 228145.0 133.065231 277363.0 133.075821 5686702.0 145.064453 465158.0 145.07605 345019.0 147.043808 1147262.0 149.097321 249330.0 157.076019 7681456.0 158.082886 126702.0 159.056046 241802.0 159.09198 965797.0 161.095978 1596344.0 170.084305 119972.0 171.043915 189118.0 171.092743 151591.0 173.107819 1525963.0 173.966553 126122.0 175.086716 167253.0 179.043335 116277.0 181.075958 1947183.0 183.091827 424581.0 185.070786 13451344.0 185.094467 665597.0 187.108902 163394.0 189.090973 198024.0 195.093094 167114.0 196.07579 117614.0 197.108139 232625.0 198.11467 156018.0 199.087112 235828.0 199.123062 515873.0 203.14325 258009.0 207.09201 1603463.0 208.098007 412056.0 208.648987 157963.0 209.070633 7689499.0 209.093292 335341.0 211.086426 1507149.0 213.091309 490752.0 213.138947 387773.0 215.117569 3074785.0 221.10704 208925.0 222.11496 500916.0 223.122681 4242545.0 224.071075 1329050.0 224.10704 153938.0 224.131042 236858.0 225.103012 518810.0 227.106079 143308.0 227.142868 689083.0 233.105469 119752.0 235.086319 24021406.0 237.100311 842984.0 237.140747 142853.0 240.125214 219784.0 241.13324 210175392.0 247.123444 153500.0 249.101791 2782962.0 250.109802 68608256.0 251.117172 429223.0 253.132278 519904.0 261.101685 417572.0 265.133179 79512688.0 269.153778 230108.0 275.11911 411673.0 277.097595 217966.0 277.133362 227768.0 279.112335 622366.0 279.149078 589859.0 283.143646 42459408.0 287.153442 468378.0 293.162201 163896.0 295.179626 224475.0 298.115173 133272.0 300.137848 131545.0 301.135712 242846.0 315.148865 178632.0 316.156921 799457.0 317.164124 1015294.0 319.181366 520913.0 321.159393 523229.0 329.162109 204604.0 333.15741 129032.0 335.174286 573452.0 335.215149 241507.0 341.160736 186306.0 343.182617 156599.0 359.211761 3408772.0 360.194824 594786.0 375.204468 482527.0 377.222534 15328854.0 401.221191 1827550.0 419.232269 186113344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115440 PEPMASS=417.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-acetyl-3,3-dimethyl-1-oxo-11-(3-propoxyphenyl)-2,3,4-trihydro-5H,11H-benzo[ b]benzo[2,1-f]1,4-diazepine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 INCHI=InChI=1S/C26H30N2O3/c1-5-13-31-19-10-8-9-18(14-19)25-24-21(15-26(3,4)16-23(24)30)27-20-11-6-7-12-22(20)28(25)17(2)29/h6-12,14,25,27H,5,13,15-16H2,1-4H3 INCHIAUX=AECKHVBXVWKZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115440 SCANS=13006 54.088211 16195.0 54.310471 13651.0 57.034111 123034.0 58.0294 539952.0 59.01339 293961.0 59.422989 14647.0 81.034332 87032.0 92.05056 1528876.0 92.390968 20090.0 93.03466 138420.0 95.013733 34749.0 97.066017 170421.0 97.409279 14134.0 106.053749 160630.0 107.050598 265458.0 107.061623 1835740.0 108.022034 127699.0 108.02916 15884.0 117.046051 1371383.0 118.668198 15687.0 119.0504 73026.0 121.029716 187244.0 123.08165 18337.0 130.043381 21420.0 130.053879 543514.0 130.065475 40482.0 131.061737 11266360.0 132.058487 36501.0 133.029633 108440.0 133.041031 316987.0 133.066299 121913.0 133.075912 17500.0 134.061111 262381.0 137.024643 95803.0 143.050156 51437.0 143.061798 228260.0 144.069595 16482.0 145.029541 441271.0 145.041 2169626.0 145.065842 320769.0 146.037735 89736.0 148.053329 867367.0 148.064438 46070.0 149.06041 64755.0 149.072311 310385.0 149.097046 23842.0 157.077576 158374.0 158.037445 20393.0 159.045044 65786.0 159.08252 32723.0 161.061157 762221.0 162.043762 805430.0 163.05159 782816.0 169.040955 1027810.0 170.084717 25113.0 171.09314 1544182.0 173.072723 32789.0 175.112732 26084.0 176.059189 28999.0 181.077591 100663.0 183.093231 59027.0 184.100281 32184.0 185.07402 49275.0 187.039322 24398.0 188.085007 30667.0 191.108032 916732.0 195.092682 60611.0 196.077866 28615.0 197.073807 49873.0 197.109253 197703.0 201.092667 30137.0 203.107803 209926.0 207.092529 58602.0 208.079254 110859.0 209.071869 62073.0 209.162643 61739.0 210.080429 113371.0 211.090347 382890.0 212.108582 649684.0 213.104187 139846.0 220.064697 24313.0 221.072342 156850.0 221.108276 350966.0 222.079391 160127.0 223.088058 205750.0 224.072098 195752.0 225.104523 287873.0 226.100204 2426272.0 232.076416 69425.0 233.071442 189593.0 234.080292 203423.0 235.087845 462800.0 239.095245 28293.0 239.11972 274090.0 240.103394 3704066.0 241.158356 22843.0 243.138351 30285.0 247.088364 164600.0 249.103241 34623.0 250.112762 82824.0 251.119263 20749.0 253.098358 62383.0 253.134323 21215.0 258.082336 35255.0 259.088562 30786.0 261.067505 25982.0 263.119751 75585.0 264.126495 166188.0 265.135193 522057.0 267.470367 17653.0 269.155029 413646.0 273.103119 33332.0 275.083191 1348765.0 276.139038 26558.0 277.134888 769727.0 277.169586 25505.0 279.151794 22106.0 281.130463 30108.0 282.148468 21714.0 289.099182 36070.0 289.133179 17931.0 290.070374 17063.0 291.150757 95433.0 293.166748 90923.0 299.119873 122177.0 300.102081 112388.0 301.101746 59570.0 301.135223 26208.0 313.134766 98279.0 314.144653 139639.0 315.114136 46621.0 315.151581 154276.0 316.13208 24671.0 317.129028 100799.0 317.167389 64279.0 319.143646 26320.0 326.107513 166347.0 329.166962 33944.0 331.145477 601168.0 332.155243 26621.0 333.160156 47224.0 333.198151 179660.0 339.113312 107268.0 341.129364 59451.0 341.168671 20092.0 342.172455 24054.0 344.164978 237047.0 348.196625 26332.0 354.136383 62976.0 355.141968 21149.0 357.154236 21511.0 357.198456 506410.0 359.178375 102496.0 360.185638 234283.0 369.161865 288475.0 373.192352 208929.0 375.208435 1251561.0 383.176971 325510.0 384.186584 20618.0 387.171295 138005.0 399.209595 104757.0 401.187775 30019.0 417.219116 33923320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115441 PEPMASS=441.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyl-3,3-dimethyl-1-oxo-11-(3-propoxyphenyl)-2,3,4-trihydro-5H,11H-benzo[ b]benzo[2,1-f]1,4-diazepine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 INCHI=InChI=1S/C26H30N2O3/c1-5-13-31-19-10-8-9-18(14-19)25-24-21(15-26(3,4)16-23(24)30)27-20-11-6-7-12-22(20)28(25)17(2)29/h6-12,14,25,27H,5,13,15-16H2,1-4H3 INCHIAUX=AECKHVBXVWKZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115441 SCANS=13007 50.11964 2268.0 51.22184 2494.0 52.22353 2344.0 53.496399 2240.0 62.58382 3113.0 92.380981 2865.0 104.290672 2981.0 114.855179 2511.0 222.024933 2869.0 390.049255 2567.0 441.214691 1976903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115442 PEPMASS=463.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-acetyl-3,3-dimethyl-1-oxo-11-(3-propoxyphenyl)-2,3,4-trihydro-5H,11H-benzo[ b]benzo[2,1-f]1,4-diazepine CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1cccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=O)c1 INCHI=InChI=1S/C26H30N2O3/c1-5-13-31-19-10-8-9-18(14-19)25-24-21(15-26(3,4)16-23(24)30)27-20-11-6-7-12-22(20)28(25)17(2)29/h6-12,14,25,27H,5,13,15-16H2,1-4H3 INCHIAUX=AECKHVBXVWKZPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115442 SCANS=13008 69.550034 2221.0 82.410538 3098.0 92.050308 3944.0 92.392868 2491.0 107.061607 2696.0 131.06163 31179.0 145.040833 5565.0 171.093307 4251.0 191.108673 3167.0 226.101227 3522.0 240.102814 4175.0 247.092941 2614.0 290.985138 2491.0 417.218597 52959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115443 PEPMASS=188.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,7,8-trimethylhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)cc(O)nc2c1C INCHI=InChI=1S/C12H13NO/c1-7-4-5-10-8(2)6-11(14)13-12(10)9(7)3/h4-6H,1-3H3,(H,13,14) INCHIAUX=QRSYDKNRNVBMFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115443 SCANS=13009 65.585403 2471.0 83.376541 2349.0 84.959457 12871.0 88.021469 11855.0 89.025101 4350.0 92.388283 3664.0 97.007683 8561.0 99.640579 2485.0 103.625557 3140.0 105.942429 3461.0 115.054001 3650.0 122.961487 4216.0 128.061813 63881.0 129.069626 12556.0 130.064911 34242.0 141.070007 3304.0 142.064743 12776.0 143.085327 157313.0 145.088394 4733.0 146.096191 2998.0 148.073792 3209.0 153.069901 14154.0 154.064865 14805.0 155.072586 105003.0 157.990173 2949.0 160.111557 3652.0 164.982513 5494.0 168.080124 10601.0 170.096069 608526.0 173.083374 5536.0 188.106613 2213454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115444 PEPMASS=210.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,7,8-trimethylhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)cc(O)nc2c1C INCHI=InChI=1S/C12H13NO/c1-7-4-5-10-8(2)6-11(14)13-12(10)9(7)3/h4-6H,1-3H3,(H,13,14) INCHIAUX=QRSYDKNRNVBMFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115444 SCANS=13010 59.467609 1849.0 66.75666 2697.0 79.255363 2320.0 84.81739 1983.0 84.959213 4293.0 118.680458 2347.0 167.070984 2117.0 176.979828 2276.0 182.175888 1967.0 210.088455 100609.0 251.113144 2788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115445 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cinchonamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2c1[nH]c2ccccc2c1CCO INCHI=InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14+,18?/m0/s1 INCHIAUX=YAUKSCGKZYUZRH-BWLUYJDISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115445 SCANS=13011 55.0546 40009.0 55.249439 5128.0 56.04987 135370.0 61.01107 28052.0 65.038643 8777.0 67.041931 25056.0 67.054604 70033.0 68.049759 365465.0 69.057457 6956.0 69.070213 19713.0 70.065422 28997.0 72.0812 4958.0 73.946747 5089.0 79.02124 48405.0 79.054413 136795.0 80.049568 242585.0 81.033539 5741.0 81.057449 201259.0 81.069977 185838.0 82.065231 635624.0 83.085747 6470.0 84.080917 80780.0 91.054199 400418.0 93.057228 27681.0 93.069832 987603.0 94.064987 80752.0 95.049004 23161.0 95.072853 148216.0 95.084747 41566.0 96.080643 21064.0 105.069679 146380.0 106.065033 78086.0 107.072533 14794.0 107.085449 177986.0 108.080597 720050.0 109.100822 9050.0 109.798157 6103.0 110.096252 19099626.0 115.053459 6715.0 117.0569 26749.0 117.069763 35943.0 118.064461 32637.0 119.085167 142795.0 120.080452 55994.0 121.088997 9488.0 121.101196 9446.0 122.096237 217431.0 124.111488 32150.0 129.06955 42434.0 130.064972 262845.0 131.072906 124047.0 131.083984 9965.0 132.080536 1102378.0 134.096252 166768.0 136.111893 644131.0 141.06955 6485.0 143.072739 74542.0 143.084671 8309.0 144.080582 711378.0 145.088516 7299.0 146.096024 142245.0 148.111633 19585.0 154.06517 5956.0 155.072327 5595.0 156.080368 232424.0 157.088226 11237.0 158.096176 678858.0 159.067383 19033.0 159.102905 7121.0 160.075256 17858.0 160.111877 29006.0 162.091949 41399.0 167.072479 29858.0 168.079742 47013.0 169.087967 32188.0 170.096344 88181.0 172.075378 44166.0 172.111557 32116.0 174.091049 1414036.0 176.106537 10923.0 176.980377 21142.0 180.079987 81922.0 181.088028 27647.0 182.096252 106499.0 183.104218 18036.0 184.11142 52115.0 186.090179 7238.0 186.127197 5691.0 188.106293 37161.0 192.079254 5350.0 193.088181 21870.0 194.095886 98416.0 195.104599 41624.0 196.111465 58859.0 198.092499 6870.0 198.127319 24123.0 200.106598 54586.0 202.121567 39327.0 204.13765 5098.0 206.095734 46698.0 207.103638 55258.0 208.111694 159658.0 209.12001 44163.0 210.127258 711134.0 212.105927 18623.0 214.12204 5130.0 218.095139 22331.0 218.971649 9509.0 219.104584 24741.0 220.111404 56552.0 221.119125 27308.0 222.128189 51672.0 224.107285 5441.0 224.142426 29530.0 225.11467 8229.0 226.122147 145945.0 228.137772 767850.0 232.112564 34166.0 233.1194 33383.0 234.127625 41965.0 235.13559 44650.0 236.143158 100128.0 236.956131 7742.0 236.983353 230811.0 238.122025 7984.0 238.156586 6063.0 240.139511 32321.0 242.152115 9741.0 246.127838 7243.0 247.135498 25063.0 248.142487 8981.0 250.159317 115286.0 251.153763 8183.0 252.137375 8657.0 254.153564 148095.0 262.158264 156161.0 266.154968 16921.0 267.183594 7981.0 268.168152 81003.0 279.185028 188684.0 280.132904 9658.0 280.168823 346223.0 296.986908 49632.0 297.195343 9565608.0 298.524628 5675.0 299.059937 8387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115446 PEPMASS=295.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cinchonamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2c1[nH]c2ccccc2c1CCO INCHI=InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-14(13)11-18(21)19-16(8-10-22)15-5-3-4-6-17(15)20-19/h2-6,13-14,18,20,22H,1,7-12H2/t13-,14+,18?/m0/s1 INCHIAUX=YAUKSCGKZYUZRH-BWLUYJDISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115446 SCANS=13012 50.551399 2276.0 54.725609 1970.0 65.661057 2013.0 71.286667 2269.0 82.400223 3025.0 104.286751 2814.0 130.065796 11561.0 130.983215 11562.0 136.932602 5228.0 142.06572 8778.0 144.081345 10029.0 156.081039 8228.0 156.441483 2584.0 158.097229 9607.0 158.950638 2548.0 158.978394 10629.0 164.926865 4641.0 170.097549 3223.0 186.092392 10330.0 188.106583 3628.0 197.886948 2241.0 223.122711 2622.0 251.155411 12056.0 263.154816 3424.0 265.17099 72464.0 276.877747 2144.0 277.172119 2849.0 295.181335 385002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115447 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isovincamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32 INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3 INCHIAUX=RXPRRQLKFXBCSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115447 SCANS=13013 55.054649 3797.0 56.04985 6543.0 59.493969 3061.0 67.054543 10638.0 68.049728 6393.0 69.056877 2617.0 70.065514 75320.0 76.058067 2696.0 79.054314 12087.0 82.065117 16635.0 82.39975 4093.0 83.049347 29806.0 84.081047 48328.0 88.01828 2891.0 88.588249 3249.0 91.054199 13422.0 92.377762 3356.0 93.070053 25422.0 95.048553 3407.0 95.085274 24318.0 96.080841 12033.0 98.096428 7265.0 103.054497 3158.0 104.284637 3931.0 105.069649 16641.0 106.065269 2814.0 107.085243 14783.0 108.080727 6894.0 110.096542 38984.0 111.104332 3342.0 112.112167 4672.0 117.069908 22988.0 119.084602 5213.0 120.080467 4673.0 121.064407 6978.0 122.059776 21175.0 122.096352 23373.0 123.079842 14608.0 124.075348 3967.0 124.111977 28481.0 129.069565 5405.0 130.065002 32774.0 132.080475 20149.0 133.064575 4325.0 134.096298 35570.0 135.080444 20253.0 136.111374 3797.0 143.072952 11032.0 144.080673 299858.0 146.09668 6239.0 148.075378 3238.0 150.091431 13281.0 152.106888 83072.0 154.085251 4146.0 156.080505 20739.0 157.088135 3997.0 158.09642 42764.0 160.111618 4146.0 162.091492 21026.0 167.070541 5156.0 168.081024 14836.0 169.088638 4315.0 170.059647 6042.0 170.096878 23441.0 171.09079 6441.0 172.111511 6246.0 177.091797 4777.0 177.181244 3109.0 180.080643 23615.0 180.099503 2720.0 181.087814 17651.0 182.080627 4959.0 182.096512 26031.0 183.103928 6265.0 184.111572 21399.0 186.126877 5385.0 192.080887 4782.0 192.100327 2909.0 193.087387 4739.0 194.096146 22699.0 194.117065 15157.0 195.1035 12777.0 196.094467 3403.0 196.112366 21163.0 198.127594 13547.0 202.085434 4116.0 204.079773 3331.0 205.088562 6751.0 206.095749 19292.0 206.115631 3811.0 207.103714 13753.0 208.076538 3424.0 208.111557 49417.0 209.120239 53479.0 210.091492 2931.0 210.128555 28606.0 212.105988 17330.0 212.127838 37720.0 214.085495 18347.0 218.096085 5694.0 218.870071 3837.0 219.104156 19490.0 220.112259 30213.0 221.120621 23368.0 222.09169 3202.0 222.127914 58920.0 223.122437 17521.0 224.130936 82263.0 226.122437 20963.0 231.10405 4044.0 232.110565 5994.0 234.09024 3478.0 234.12735 49428.0 235.134689 14270.0 236.107025 12024.0 236.143753 50443.0 237.136856 37637.0 238.086472 7137.0 238.121399 16568.0 238.145798 4449.0 239.067032 4137.0 239.092804 34493.0 240.100876 4309.0 245.117996 3191.0 245.841721 3636.0 246.126907 13807.0 247.123383 3412.0 248.145142 31584.0 249.138184 12240.0 250.084183 3171.0 250.158417 13790.0 251.092636 3930.0 251.152023 21927.0 252.102127 23498.0 252.135269 8171.0 253.109634 16688.0 253.170151 35727.0 254.087784 4077.0 254.116821 47080.0 260.143402 5636.0 262.121765 6184.0 262.149841 4824.0 264.101868 31042.0 264.132507 4440.0 265.1091 73009.0 265.169647 18283.0 266.116882 47999.0 266.151062 21714.0 267.124207 58585.0 268.132812 122556.0 276.133972 4729.0 277.169037 33303.0 278.118835 26333.0 279.124786 69853.0 280.132812 296003.0 282.148804 4152.0 290.116608 10565.0 291.124786 7193.0 292.132202 29346.0 293.139099 17066.0 294.148254 233350.0 295.17981 88913.0 306.147644 6169.0 307.143524 22957.0 308.161438 123779.0 309.161072 3920.0 310.179565 3633.0 320.164917 10447.0 325.189819 12265.0 326.174286 15302.0 337.190277 254459.0 338.17453 6507.0 355.201019 2130730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115448 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isovincamine CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32 INCHI=InChI=1S/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3 INCHIAUX=RXPRRQLKFXBCSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115448 SCANS=13014 51.209789 3170.0 56.04998 49050.0 58.065559 28603.0 67.054848 4308.0 68.049896 14721.0 70.06543 77468.0 74.667236 3464.0 82.065536 5312.0 84.081123 14874.0 84.477386 3045.0 91.054222 54101.0 93.069893 6074.0 98.096451 8004.0 103.054077 12922.0 105.069656 8401.0 107.085487 4922.0 110.096771 13031.0 112.112167 12795.0 115.05423 7333.0 116.503677 3743.0 117.06958 5564.0 118.065208 4879.0 119.085907 12799.0 120.080833 5664.0 121.066139 3384.0 122.096291 4960.0 123.679047 4548.0 129.069794 13456.0 129.516144 4037.0 130.065125 7400.0 131.072647 3665.0 132.080994 5547.0 134.096512 14791.0 135.104004 4035.0 144.080505 74793.0 144.091873 4018.0 146.096237 3598.0 151.602661 3552.0 154.06572 6989.0 156.080963 21502.0 158.096558 21701.0 162.091217 17058.0 165.06955 14323.0 167.072372 8250.0 168.080475 18598.0 170.059662 5450.0 170.097412 4800.0 171.090271 4923.0 172.112473 3473.0 174.091003 5665.0 178.078278 7686.0 179.085312 28772.0 180.080032 30632.0 181.073471 4374.0 181.088623 19709.0 182.096466 20180.0 183.091476 7445.0 191.071564 28682.0 192.080444 26371.0 192.096436 7660.0 193.084991 35187.0 193.104294 14490.0 194.06041 4368.0 194.096207 49452.0 194.117218 16348.0 195.10463 8051.0 196.07489 5651.0 196.112228 7553.0 202.081848 4623.0 204.080475 89620.0 205.088409 160353.0 206.096207 211344.0 207.102875 23213.0 207.118942 19832.0 208.07608 12929.0 208.111832 142335.0 209.120575 46138.0 210.091629 6131.0 210.127197 12586.0 215.08374 3464.0 217.086746 47605.0 218.096069 90513.0 218.118256 7409.0 219.104156 218673.0 220.112137 218372.0 221.120117 88247.0 222.089798 12422.0 222.127899 134017.0 223.134293 18731.0 224.107834 5841.0 226.121765 37327.0 230.09523 8193.0 231.102341 26382.0 232.112137 72998.0 233.082672 20553.0 233.121567 40756.0 234.127441 471790.0 235.136749 69060.0 236.106506 17660.0 236.142609 19129.0 237.077637 47726.0 237.149734 4196.0 238.086899 44605.0 238.121277 35817.0 239.093353 107493.0 239.11821 6270.0 240.101624 18848.0 244.111282 4166.0 245.118332 7471.0 246.127457 48620.0 247.097427 15027.0 247.123947 29267.0 248.145432 115550.0 249.107544 6701.0 249.140503 60130.0 250.085861 92470.0 250.120804 14447.0 250.159241 63279.0 251.093323 66254.0 252.101608 135405.0 252.136414 14174.0 253.109482 120349.0 254.116882 18726.0 260.142212 17083.0 261.143799 3844.0 262.090271 7306.0 262.121979 40036.0 262.148743 7302.0 263.152954 6862.0 264.10144 396020.0 265.109222 552252.0 266.11731 349647.0 266.150696 17172.0 267.125 282189.0 268.132629 247840.0 275.117432 28625.0 276.095917 26028.0 276.130676 25392.0 277.106567 7839.0 277.135986 11032.0 277.168884 101816.0 278.117157 250176.0 278.177643 28539.0 279.124939 490359.0 280.132782 1605935.0 281.140045 21262.0 282.147003 33112.0 290.117157 106321.0 291.124664 90978.0 292.132416 280437.0 293.14093 120035.0 294.148285 1492198.0 305.165009 18068.0 306.149078 38435.0 307.143372 161638.0 308.163635 435221.0 309.158325 30065.0 310.179382 47971.0 320.163788 41036.0 336.183411 4258.0 337.19043 5792939.0 338.796173 5164.0 357.221344 3580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115449 PEPMASS=369.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC INCHI=InChI=1S/C19H20N4O4/c1-23-11-20-22-18(23)12-6-5-7-14(8-12)21-19(24)13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H,21,24) INCHIAUX=MFMVJLZRFANDCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115449 SCANS=13015 51.023369 3635.0 53.039028 7658.0 65.039001 42719.0 66.046822 8474.0 67.054459 7819.0 67.872063 3421.0 68.04525 3443.0 68.997398 3913.0 69.033943 6647.0 71.013046 4740.0 75.044197 6856.0 77.038773 8612.0 78.046783 5108.0 79.054466 162111.0 81.033699 61289.0 81.070007 57781.0 82.04142 8080.0 82.41346 4613.0 83.049377 5074.0 85.02858 14885.0 91.05423 33581.0 92.025543 6697.0 93.033623 28672.0 94.04158 9546.0 95.049477 29792.0 96.056923 45192.0 97.028572 5940.0 103.054253 7332.0 104.049454 17329.0 105.033478 33521.0 107.048843 46228.0 108.056877 20770.0 109.028374 19867.0 109.064743 101879.0 110.036018 7492.0 111.043991 19108.0 111.080093 27121.0 113.023064 20540.0 113.059647 8556.0 121.028183 42975.0 122.03595 68245.0 123.043732 20013.0 124.051651 116329.0 125.059578 41926.0 127.038727 7538.0 128.046585 34429.0 131.059921 26970.0 133.02829 87205.0 134.036255 7840.0 134.059891 6700.0 135.043884 1367280.0 137.023132 180581.0 138.067337 77151.0 139.027756 6627.0 139.038895 70092.0 139.075211 211241.0 139.087509 8721.0 141.017715 48227.0 141.054565 7929.0 142.02594 21455.0 143.069443 7974.0 145.039642 7713.0 146.070938 34002.0 147.078903 194968.0 148.086899 5363.0 149.023087 17383.0 151.038651 207413.0 152.032623 9327.0 152.046646 283782.0 153.054581 18667.0 154.062149 402830.0 155.034103 9687.0 156.041367 75284.0 157.063675 4815.0 158.071075 295401.0 159.054062 8073.0 160.050201 26134.0 160.086655 120636.0 161.022903 5012.0 162.03096 3940.0 163.038666 777016.0 165.017532 49639.0 165.053711 4573.0 169.085464 45484.0 171.065506 39172.0 172.086899 5393.0 173.08194 357186.0 174.089752 1653715.0 175.09758 288061.0 175.115036 5921.0 176.081482 123927.0 179.03334 50280.0 181.049164 911294.0 184.036484 39468.0 185.080872 22886.0 187.061615 9709.0 187.096786 4353.0 188.105637 31481.0 190.097626 16153.0 191.068375 62510.0 195.064911 1693199.0 199.061111 48396.0 201.076721 657795.0 204.065231 9403.0 215.092224 37233.0 238.095215 5713.0 240.099609 33202.0 251.092056 47073.0 251.126358 5593.0 255.124573 7786.0 264.109589 5270.0 265.107605 80754.0 267.086609 5105.0 268.09549 6008.0 269.10379 39434.0 275.093933 6201.0 277.1073 38527.0 279.087067 38240.0 279.123566 96136.0 280.132477 5323.0 281.102844 8389.0 283.117645 62714.0 289.107727 21831.0 292.095673 8485.0 293.10257 76239.0 295.083893 7364.0 295.118805 32098.0 303.088226 5726.0 304.096466 6036.0 305.102661 26714.0 307.11792 354637.0 308.126373 31842.0 309.0979 9440.0 310.105652 70617.0 311.113068 629525.0 319.116943 39087.0 321.097137 40010.0 323.112762 231317.0 325.128845 360820.0 325.174347 8792.0 335.112946 657425.0 337.091003 97686.0 337.129669 15232.0 339.10791 900878.0 351.105713 22099.0 351.148224 9019.0 353.123444 961950.0 354.130798 30735.0 369.154846 6975722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115450 PEPMASS=367.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC INCHI=InChI=1S/C19H20N4O4/c1-23-11-20-22-18(23)12-6-5-7-14(8-12)21-19(24)13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H,21,24) INCHIAUX=MFMVJLZRFANDCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115450 SCANS=13016 65.003021 4364.0 77.074043 2247.0 81.034599 18831.0 85.291992 3038.0 92.392738 3055.0 93.03466 4711.0 109.029503 23944.0 120.00946 28514.0 120.993248 11508.0 135.032684 25708.0 137.024612 65221.0 148.494476 2327.0 153.019409 13771.0 155.035324 9380.0 163.999222 5446.0 185.046936 4282.0 198.6185 2796.0 199.061432 3469.0 221.084686 4712.0 224.481873 2478.0 249.079605 4770.0 253.073471 5199.0 265.072449 29084.0 282.076294 19669.0 293.068237 69432.0 309.099457 11286.0 319.083435 15726.0 321.062805 12338.0 322.070892 63344.0 336.085632 10878.0 337.094513 98147.0 351.111694 6005.0 352.117523 34903.0 367.141388 315180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115451 PEPMASS=413.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC INCHI=InChI=1S/C19H20N4O4/c1-23-11-20-22-18(23)12-6-5-7-14(8-12)21-19(24)13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H,21,24) INCHIAUX=MFMVJLZRFANDCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115451 SCANS=13017 55.285519 2627.0 56.598579 2093.0 65.039459 2783.0 71.228157 2784.0 73.96994 3248.0 80.537971 2344.0 81.034416 15036.0 82.417183 2729.0 93.03418 3815.0 95.013489 2796.0 109.029556 16444.0 120.008972 18330.0 120.992958 5929.0 123.008942 2904.0 131.423264 2698.0 135.032532 27575.0 137.024582 80515.0 153.019485 11813.0 155.034958 4777.0 163.368652 2792.0 163.999512 11637.0 185.047836 9716.0 199.062729 4079.0 249.078323 13866.0 253.073868 5267.0 265.072784 18324.0 278.081085 3673.0 282.075256 18052.0 293.068329 53783.0 306.076813 3791.0 307.084503 4962.0 309.100616 13151.0 319.08429 28811.0 321.063965 9644.0 322.071228 81520.0 323.114899 5947.0 329.929169 2943.0 336.085632 23031.0 337.094727 281514.0 351.11145 27577.0 352.115479 17708.0 367.14151 571037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115452 PEPMASS=391.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3-(4-methyl(1,2,4-triazol-3-yl))phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC INCHI=InChI=1S/C19H20N4O4/c1-23-11-20-22-18(23)12-6-5-7-14(8-12)21-19(24)13-9-15(25-2)17(27-4)16(10-13)26-3/h5-11H,1-4H3,(H,21,24) INCHIAUX=MFMVJLZRFANDCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115452 SCANS=13018 57.070381 2579.0 71.085747 2675.0 82.883133 2457.0 97.366173 2643.0 104.391258 2699.0 123.886391 2816.0 124.718224 2500.0 149.023575 21170.0 197.846542 2488.0 213.658417 2614.0 223.061172 2650.0 254.388092 2530.0 376.115051 15162.0 391.136993 2184146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115453 PEPMASS=419.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1,3-dimethyl-7-benzyl-1,3,5,8-tetrahydropyrimidino[4, 5-d]pyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(Cc1ccccc1)=N2 INCHI=InChI=1S/C17H14F6N4O2/c1-26-12-11(13(28)27(2)14(26)29)15(16(18,19)20,17(21,22)23)25-10(24-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,24,25) INCHIAUX=YAOKLVBXPGFCKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115453 SCANS=13019 60.552231 58225.0 64.253151 44187.0 66.009308 346586.0 68.954628 87120.0 68.995453 62292012.0 69.034554 64965.0 73.969414 54982.0 84.381172 48634.0 92.995712 1165954.0 100.000748 119873.0 116.050659 4973047.0 120.006653 241304.0 133.002396 55179.0 141.045715 236636.0 158.010223 74941.0 159.67337 51844.0 160.997604 52737.0 162.612152 52553.0 179.329636 48276.0 179.775803 47673.0 180.032883 50566.0 194.070877 61443.0 199.068405 63767.0 201.015564 266875.0 208.03833 296716.0 209.41748 173808.0 215.044128 50633.0 235.049225 327650.0 237.063828 484993.0 244.068848 659177.0 245.054276 67198.0 249.051102 530088.0 252.057388 78305.0 255.995346 3853678.0 264.074249 394962.0 265.060181 240403.0 272.063812 440241.0 290.0578 51560.0 292.070526 15661863.0 305.009918 111268.0 305.051971 10315343.0 313.016724 12764636.0 328.040253 12271893.0 331.204803 48114.0 333.060547 4324327.0 334.067902 1292145.0 340.026123 72021.0 346.195374 62688.0 349.09201 53067992.0 362.074371 801606.0 419.095093 56470356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115454 PEPMASS=421.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1,3-dimethyl-7-benzyl-1,3,5,8-tetrahydropyrimidino[4, 5-d]pyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(Cc1ccccc1)=N2 INCHI=InChI=1S/C17H14F6N4O2/c1-26-12-11(13(28)27(2)14(26)29)15(16(18,19)20,17(21,22)23)25-10(24-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,24,25) INCHIAUX=YAOKLVBXPGFCKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115454 SCANS=13020 50.930149 3421.0 51.229599 3456.0 53.455429 4142.0 57.045021 16736.0 57.315071 3920.0 58.026798 3688.0 58.029308 59676.0 60.02494 4374.0 65.039169 4412.0 67.029442 5397.0 68.036926 5912.0 80.037163 60452.0 82.0289 6875.0 91.05442 429785.0 92.057457 17770.0 94.05275 5540.0 105.025467 4182.0 105.317398 3869.0 107.024033 18519.0 107.194763 4128.0 109.028549 29789.0 110.031937 5752.0 112.043182 7288.0 115.022812 14180.0 116.030617 5676.0 116.049507 25974.0 117.057053 8854.0 117.727982 4037.0 118.065086 41650.0 119.048027 18920.0 120.05558 28944.0 130.033539 4988.0 130.065018 7961.0 132.049408 40663.0 134.009262 7457.0 134.021179 232900.0 139.053558 8784.0 140.061981 4265.0 140.558151 3622.0 143.041275 8430.0 144.013733 4876.0 144.025955 8318.0 150.042206 17402.0 151.029785 8835.0 157.007248 5358.0 157.076157 19528.0 158.028641 57599.0 159.036804 37740.0 159.065598 3926.0 161.052811 4546.0 161.071182 6865.0 163.047592 5832.0 165.053253 4149.0 165.990677 6752.0 167.048553 14712.0 169.040314 6896.0 169.076065 14449.0 171.036438 270950.0 172.017242 18721.0 173.033813 5225.0 173.052002 56849.0 176.039719 4818.0 177.027069 209171.0 178.030243 9635.0 179.02243 82925.0 179.059723 6829.0 184.01738 115169.0 184.032333 15730.0 186.03334 15868.0 186.060089 6089.0 187.055099 144142.0 189.046646 43839.0 190.008072 19039.0 193.038925 33242.0 195.038696 44987.0 196.051682 23513.0 196.085587 4264.0 197.038055 6209.0 199.029053 122124.0 199.066132 15404.0 200.011353 25643.0 200.029602 66113.0 201.027054 5079.0 204.02417 74492.0 207.017609 134613.0 207.078369 15967.0 208.023544 6615.0 208.086548 26398.0 209.095108 6454.0 210.102005 8169.0 212.013962 13484.0 212.060104 4776.0 213.044403 290997.0 215.05043 4421.0 216.05809 41889.0 217.041092 7612.0 217.086487 6267.0 218.088776 9280.0 219.072769 52703.0 220.081192 5943.0 221.033157 54660.0 221.083328 16271.0 224.064758 30230.0 225.026764 4825.0 226.061798 8028.0 227.023682 1057027.0 227.085052 35000.0 228.057541 32899.0 228.093765 5006.0 229.101166 6083.0 232.065552 7860.0 234.083603 73573.0 235.07193 23818.0 235.096405 62630.0 236.105164 64416.0 237.113419 86208.0 241.039154 2194608.0 246.082062 28051.0 247.031036 31608.0 247.066772 33838.0 247.092285 39263.0 248.098465 22136.0 249.077911 38159.0 249.10672 364557.0 252.070618 65364.0 254.060196 64639.0 255.078445 67112.0 255.104675 46043.0 256.11264 26736.0 257.119324 381940.0 259.075958 4538.0 260.061737 20017.0 261.07077 40858.0 263.092224 26733.0 264.101318 15459.0 265.04538 14820.0 267.083771 30490.0 268.040436 16526.0 269.083618 58064.0 272.087494 4310.0 274.0784 115040.0 275.081909 7415.0 275.11261 54408.0 276.093536 21940.0 276.118622 20123.0 279.081085 4957.0 280.069092 7603.0 281.096832 381628.0 283.093536 40105.0 284.045227 248678.0 284.104279 88734.0 286.078674 8239.0 288.103607 4743.0 289.089203 62907.0 292.093018 5648.0 293.06076 8842.0 293.099457 5299.0 294.084351 175866.0 296.013947 4548.0 296.080414 30862.0 297.078003 9601.0 303.104645 200944.0 304.114838 200222.0 311.093048 74737.0 312.101318 96421.0 317.083344 60497.0 324.075439 35210.0 331.099823 1145222.0 332.107513 1581640.0 336.101807 69071.0 337.091919 9274.0 339.104462 7565.0 344.081299 18139.0 351.105957 605091.0 364.096741 569079.0 385.808716 3865.0 401.101593 18710.0 420.100525 4977.0 421.108887 7034546.0 423.363159 5186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115455 PEPMASS=317.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(1,3-dimethylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2cn(C)nc2C)cc(OC)c1OC INCHI=InChI=1S/C17H20N2O4/c1-11-13(10-19(2)18-11)14(20)7-6-12-8-15(21-3)17(23-5)16(9-12)22-4/h6-10H,1-5H3/b7-6+ INCHIAUX=SRWKSZVFPVIAGB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115455 SCANS=13021 50.12254 3354.0 54.004509 2981.0 54.113289 2620.0 55.01844 6230.0 56.050079 14002.0 59.340988 3114.0 65.039169 7605.0 67.054588 3869.0 67.280922 2751.0 68.049957 3919.0 78.046883 5940.0 79.054642 17171.0 80.049767 13485.0 82.028976 43093.0 82.065536 15141.0 82.410141 3474.0 87.649673 2564.0 89.039017 4135.0 90.806633 3126.0 91.054558 31558.0 92.387466 3579.0 93.033859 4454.0 95.04924 3881.0 95.060638 13499.0 96.068703 3354.0 96.112038 2794.0 97.076134 54107.0 97.203537 3519.0 102.046448 13985.0 103.053993 21622.0 104.062157 21184.0 104.300171 4266.0 105.03331 4229.0 105.069893 13804.0 107.048927 36272.0 108.044296 12900.0 109.076187 16278.0 111.044228 2969.0 112.350166 3630.0 115.0541 5141.0 118.041313 17618.0 119.049202 54123.0 120.044968 3601.0 120.05793 3499.0 121.028374 40815.0 121.065018 17337.0 121.076157 29816.0 122.037804 3336.0 122.047577 28657.0 122.059357 5572.0 122.072746 6905.0 123.055313 1032170.0 130.04126 47733.0 131.049316 45554.0 132.05719 56670.0 133.02829 7058.0 133.064804 29668.0 134.04895 3331.0 134.060181 21778.0 134.071289 4872.0 135.044128 72971.0 135.055145 6542.0 136.339279 3015.0 137.059402 3441.0 139.037888 4931.0 144.044571 4163.0 144.056595 6027.0 144.081085 20065.0 145.028397 21608.0 145.064468 60584.0 145.088791 16769.0 146.036896 4691.0 147.044113 195263.0 147.054413 8974.0 148.051666 18927.0 148.06337 32379.0 148.075043 5258.0 149.059525 41076.0 149.071289 59448.0 150.066803 23302.0 151.075043 3542.0 151.087036 18176.0 154.062988 13449.0 156.081116 6265.0 158.036377 4281.0 158.060043 19224.0 159.044098 17200.0 159.068329 4071.0 160.051895 51563.0 160.075775 14774.0 161.059677 55096.0 162.067505 180474.0 163.038895 281093.0 163.074448 37571.0 167.070496 23346.0 170.060211 4690.0 171.091415 3998.0 172.052109 4337.0 172.057556 3568.0 172.075714 72722.0 173.083344 23095.0 174.03009 21996.0 174.05426 3844.0 174.091064 6672.0 175.039108 179613.0 176.046768 51069.0 176.069748 27563.0 177.054581 77347.0 178.062469 251542.0 179.071289 6941.0 184.075867 3517.0 185.107437 6074.0 186.054794 6172.0 186.092957 3594.0 187.038467 4449.0 188.047104 24875.0 188.07074 77366.0 189.054764 37036.0 189.07518 6195.0 190.062485 507458.0 190.085114 39360.0 191.033844 295143.0 191.070267 24459.0 192.041626 15356.0 193.085968 253831.0 195.090729 3595.0 197.10614 4751.0 198.076447 3754.0 199.06459 3044.0 199.086075 29619.0 200.070267 28000.0 201.078415 6735.0 202.086029 12002.0 203.093933 97078.0 204.065353 154844.0 204.102051 6980.0 205.05011 29961.0 206.057358 201499.0 209.106796 4005.0 211.087265 11720.0 212.094208 5671.0 213.102264 63605.0 214.086761 5108.0 218.081039 41803.0 219.089005 95062.0 221.080795 1074431.0 223.085907 3491.0 225.101898 32869.0 227.081604 21347.0 227.117874 17730.0 228.127762 3830.0 231.11293 6098.0 234.11232 222218.0 234.139282 7190.0 239.081619 6468.0 239.116806 5944.0 240.089508 7756.0 241.097198 60591.0 242.081192 3861.0 243.113678 6738.0 244.090225 3930.0 253.096466 38418.0 255.082489 5763.0 255.112427 68698.0 256.082886 24208.0 259.1073 33588.0 268.083679 3604.0 269.092712 23804.0 271.10733 71070.0 272.080597 7023.0 273.123444 17323.0 283.108124 59433.0 285.090393 5019.0 285.123962 18236.0 287.102203 58096.0 301.117889 59002.0 302.128082 14299.0 317.149384 2229119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115456 PEPMASS=339.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(1,3-dimethylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2cn(C)nc2C)cc(OC)c1OC INCHI=InChI=1S/C17H20N2O4/c1-11-13(10-19(2)18-11)14(20)7-6-12-8-15(21-3)17(23-5)16(9-12)22-4/h6-10H,1-5H3/b7-6+ INCHIAUX=SRWKSZVFPVIAGB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115456 SCANS=13022 51.723202 2295.0 56.1992 2325.0 60.897041 2383.0 78.539787 2059.0 80.860687 2416.0 83.495598 2446.0 84.959869 2226.0 104.297859 3035.0 152.752289 2494.0 158.315979 2203.0 197.57782 2481.0 275.890228 3167.0 290.63327 2305.0 315.885986 3610.0 339.131439 329002.0 357.144836 4607.0 364.379974 2599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115457 PEPMASS=351.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-(1,3-dimethylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2cn(C)nc2C)cc(OC)c1OC INCHI=InChI=1S/C17H20N2O4/c1-11-13(10-19(2)18-11)14(20)7-6-12-8-15(21-3)17(23-5)16(9-12)22-4/h6-10H,1-5H3/b7-6+ INCHIAUX=SRWKSZVFPVIAGB-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115457 SCANS=13023 56.252949 2315.0 66.806587 2203.0 92.99575 3156.0 121.922653 2206.0 178.992447 3179.0 216.988846 12720.0 242.98584 11086.0 244.98555 4438.0 266.986725 12669.0 310.974457 3923.0 330.979645 7853.0 350.988007 37823.0 559.180176 2508.0 580.290283 2375.0 728.701782 2560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115458 PEPMASS=443.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C1CCCN1c1nc(-c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C21H19BrN2O2S/c22-17-10-8-16(9-11-17)18-14-27-21(23-18)24-12-4-7-19(24)20(25)26-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2 INCHIAUX=MTPDBPKFWDCGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115458 SCANS=13024 63.023399 8108.0 65.038933 254981.0 65.666992 4186.0 68.049896 6841.0 70.065666 26403.0 75.051933 3754.0 82.410202 3586.0 90.829659 3723.0 90.97654 27595.0 91.054268 6971752.0 91.279289 4682.0 104.299637 3746.0 105.81562 3238.0 114.055328 3484.0 132.080643 12703.0 134.018402 6855.0 134.714432 3346.0 158.964142 5025.0 174.036652 4866.0 187.043854 7442.0 195.091202 3487.0 211.928177 24593.0 212.0522 6641.0 213.047058 6918.0 226.054871 36558.0 226.951294 7450.0 227.064407 4658.0 228.071823 5940.0 239.1418 24296.0 239.948196 8161.0 252.954819 178609.0 264.954895 275978.0 265.09198 29666.0 265.962616 254497.0 276.084045 4550.0 277.091034 34644.0 278.099945 19558.0 278.958771 50357.0 279.965576 146445.0 289.961731 6161.0 291.094208 6766.0 292.102661 23787.0 304.973389 58281.0 306.988892 254868.0 307.996826 28580.0 320.133606 6964.0 334.987213 4363.0 339.987762 58888.0 350.978302 31499.0 351.986572 19186.0 352.122467 37065.0 364.125946 4149.0 397.036316 36268.0 408.139221 3403.0 443.041046 3086250.0 743.8573 3797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115459 PEPMASS=465.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C1CCCN1c1nc(-c2ccc(Br)cc2)cs1 INCHI=InChI=1S/C21H19BrN2O2S/c22-17-10-8-16(9-11-17)18-14-27-21(23-18)24-12-4-7-19(24)20(25)26-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,14,19H,4,7,12-13H2 INCHIAUX=MTPDBPKFWDCGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115459 SCANS=13025 55.59446 2673.0 65.038834 4942.0 67.265457 2226.0 70.06543 19952.0 87.697197 2468.0 90.160561 2763.0 91.048172 6030.0 91.054314 152604.0 104.304832 3813.0 105.541252 2703.0 119.201401 2517.0 123.025864 4212.0 184.941147 47063.0 263.0849 5048.0 277.959015 2617.0 287.235504 2799.0 292.491943 2948.0 337.877625 2797.0 366.535309 2579.0 386.044037 2546.0 447.020325 16128.0 465.023468 1507917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115460 PEPMASS=369.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acet amide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1cc(C(F)(F)F)ccc1Cl INCHI=InChI=1S/C18H16ClF3N2O/c19-15-6-5-14(18(20,21)22)9-16(15)23-17(25)11-24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9H,7-8,10-11H2,(H,23,25) INCHIAUX=PWRIGBRKEPMNCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115460 SCANS=13026 79.054642 4318.0 82.424103 3201.0 84.959908 36984.0 91.05426 76075.0 99.65435 3131.0 103.053627 5723.0 104.316078 4724.0 105.069832 131482.0 106.494827 3331.0 115.053841 32687.0 117.06971 293115.0 118.06514 6696.0 118.077164 4439.0 119.085403 275409.0 123.987228 3909.0 129.069519 62289.0 130.065018 39945.0 131.072891 207807.0 131.084213 7419.0 134.096451 3856.0 144.080765 128121.0 145.088226 6257.0 145.6409 6237.0 146.096283 5973381.0 146.553894 5376.0 161.688889 4145.0 206.34938 3254.0 208.013184 313290.0 217.99411 3658.0 222.991577 4000.0 265.033844 13323.0 359.077698 4841.0 369.031555 1622949.0 369.096588 2313318.0 410.055908 29184.0 604.936096 3212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115461 PEPMASS=367.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acet amide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CN1CCc2ccccc2C1)=Nc1cc(C(F)(F)F)ccc1Cl INCHI=InChI=1S/C18H16ClF3N2O/c19-15-6-5-14(18(20,21)22)9-16(15)23-17(25)11-24-8-7-12-3-1-2-4-13(12)10-24/h1-6,9H,7-8,10-11H2,(H,23,25) INCHIAUX=PWRIGBRKEPMNCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115461 SCANS=13027 51.120029 2498.0 73.993233 2518.0 96.675507 2280.0 147.187164 2601.0 182.987167 2558.0 278.988403 3687.0 306.982147 4979.0 326.984009 2779.0 366.981659 33815.0 367.082703 63626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115462 PEPMASS=371.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(pyrrolidinylmethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H26N2O4/c1-25-18-12-16(13-19(26-2)20(18)27-3)21(24)22-17-8-6-15(7-9-17)14-23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24) INCHIAUX=HVMNLQNHFPKQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115462 SCANS=13028 50.015789 13788.0 51.02356 9359.0 53.0392 23741.0 55.018379 18901.0 55.054779 46369.0 59.04948 18464.0 59.791382 11209.0 65.03894 201018.0 66.046783 40713.0 67.018288 21682.0 67.054489 86393.0 68.025909 25511.0 68.997452 23647.0 69.033737 106975.0 70.065437 48146.0 71.049431 52485.0 72.081093 740356.0 73.956352 10530.0 77.038872 20555.0 78.046722 23526.0 79.054466 1557137.0 80.062363 13241.0 81.033684 633654.0 81.070068 864790.0 82.041496 17332.0 82.401573 12826.0 83.01297 21320.0 83.049423 141462.0 85.028381 96566.0 91.054161 78509.0 92.025879 24238.0 93.033127 92973.0 94.041344 195632.0 95.049263 208736.0 96.020607 17429.0 96.056969 527195.0 97.02832 56308.0 97.064651 47532.0 98.036324 48960.0 99.044243 41480.0 101.05864 10546.0 105.033447 25553.0 105.044922 18357.0 106.041313 17093.0 106.109756 11398.0 107.013092 20757.0 107.049149 204936.0 108.056892 238846.0 109.028343 144456.0 109.064667 1237233.0 111.04393 54019.0 111.080338 398148.0 113.023247 418409.0 113.059486 233629.0 115.038239 12145.0 121.028488 100971.0 121.06443 16521.0 122.036034 849687.0 123.043983 74561.0 124.051788 1668029.0 125.022491 44630.0 125.059624 43175.0 126.030479 15961.0 127.039017 64494.0 128.046646 710882.0 134.035797 16035.0 135.04425 59063.0 137.022873 218862.0 137.059799 40619.0 139.039337 77376.0 139.075211 3418548.0 140.046967 47541.0 141.018127 700396.0 141.055008 54358.0 143.070419 214644.0 151.038574 238756.0 152.046585 4003654.0 155.034134 72201.0 156.041519 1313931.0 162.031815 18462.0 166.026047 18318.0 167.034744 23653.0 167.070023 130173.0 170.055893 95026.0 171.065277 24822.0 180.040665 127610.0 184.036621 307550.0 185.080734 413357.0 194.362961 67566.0 195.064941 56411136.0 195.77121 59785.0 197.069901 23340.0 240.121872 11654.0 300.122375 15831862.0 301.47168 15412.0 371.195374 285893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115463 PEPMASS=741.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(pyrrolidinylmethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H26N2O4/c1-25-18-12-16(13-19(26-2)20(18)27-3)21(24)22-17-8-6-15(7-9-17)14-23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24) INCHIAUX=HVMNLQNHFPKQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115463 SCANS=13029 53.039082 19693.0 65.038963 6388.0 72.081123 45379.0 75.197388 4129.0 79.054482 67040.0 81.033691 25926.0 81.069946 32560.0 90.453903 3956.0 95.04908 6532.0 96.057121 7339.0 107.049072 6803.0 108.05706 5994.0 109.064598 55027.0 111.043121 3866.0 111.080383 17721.0 113.023209 20732.0 113.059593 7921.0 121.02784 4084.0 122.036346 29103.0 124.052116 56095.0 128.046844 34944.0 137.023071 5166.0 139.075317 136794.0 139.087555 4634.0 141.018295 28185.0 143.070084 5636.0 151.038849 6662.0 152.0466 161825.0 156.041809 60491.0 184.036774 8800.0 185.08075 15907.0 195.065079 4019818.0 225.71196 4092.0 300.122528 1642440.0 371.19577 431300.0 612.468506 4161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115464 PEPMASS=405.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(pyrrolidinylmethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H26N2O4/c1-25-18-12-16(13-19(26-2)20(18)27-3)21(24)22-17-8-6-15(7-9-17)14-23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24) INCHIAUX=HVMNLQNHFPKQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115464 SCANS=13030 56.45166 2256.0 66.752007 3514.0 72.168694 2291.0 73.961723 2875.0 89.775948 2260.0 92.389618 3320.0 162.777725 2260.0 172.885071 4747.0 190.790665 2477.0 200.627411 2506.0 200.881424 5297.0 266.981293 2239.0 268.868713 3093.0 340.781158 2459.0 381.141113 2382.0 391.267822 2552.0 426.581207 2356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115465 PEPMASS=369.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(pyrrolidinylmethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H26N2O4/c1-25-18-12-16(13-19(26-2)20(18)27-3)21(24)22-17-8-6-15(7-9-17)14-23-10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,22,24) INCHIAUX=HVMNLQNHFPKQMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115465 SCANS=13031 65.002876 12504.0 79.018753 2471.0 81.034363 13247.0 82.411018 2489.0 93.034409 5794.0 109.029503 17937.0 110.810501 2570.0 120.008904 16522.0 120.993027 15733.0 125.024803 4103.0 135.032455 15660.0 136.226486 3142.0 136.931885 3874.0 137.024307 78280.0 153.01915 23437.0 155.034668 20190.0 163.999084 13454.0 164.927628 4678.0 185.415482 2616.0 187.064575 2766.0 254.045105 25456.0 267.11322 5587.0 269.06897 51727.0 284.091187 30853.0 295.108093 55364.0 301.05899 14830.0 308.117584 3462.0 311.139618 9398.0 321.122223 5271.0 323.102692 27826.0 324.111298 128846.0 331.106262 4686.0 338.125732 30550.0 339.134766 161550.0 353.152283 20380.0 354.157898 30082.0 369.181854 551846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115466 PEPMASS=341.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-benzylpiperazinyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C20H24N2O3/c1-24-18-12-17(13-19(14-18)25-2)20(23)22-10-8-21(9-11-22)15-16-6-4-3-5-7-16/h3-7,12-14H,8-11,15H2,1-2H3 INCHIAUX=KUFVQEKUJKPXGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115466 SCANS=13032 50.015709 5619.0 51.023479 7282.0 53.039398 7374.0 55.018318 29262.0 55.054749 29911.0 56.050018 5420.0 63.023651 19282.0 65.039009 223427.0 66.046761 73456.0 68.026077 156583.0 68.99765 31096.0 69.03389 46412.0 71.013321 4292.0 77.038963 101415.0 79.018066 176660.0 79.022926 8835.0 79.054527 486842.0 81.033737 66431.0 81.070183 116176.0 83.049393 43154.0 83.06073 5197.0 84.068642 7402.0 85.029037 5536.0 87.091583 5829.0 88.706627 5124.0 89.038651 4840.0 90.046043 4551.0 91.054413 6295056.0 92.025772 191819.0 92.374893 4500.0 93.033493 48769.0 94.041397 299978.0 95.049271 198980.0 96.020561 26346.0 98.036186 29469.0 105.033417 72428.0 105.044762 47585.0 107.012733 181070.0 107.049156 103704.0 108.020187 5409.0 109.028343 10268.0 109.064781 691718.0 111.043877 42611.0 120.080582 9093.0 122.036209 4334180.0 123.043678 6111.0 125.059669 1022449.0 126.030853 8810.0 134.096252 20163.0 135.044464 12545.0 135.055115 234684.0 137.059677 298234.0 139.693451 5432.0 140.046616 8171.0 146.096268 7428.0 150.031387 20088.0 152.062103 18837.0 154.571075 4768.0 155.07019 10530460.0 155.570831 5987.0 157.073761 9264.0 158.890289 4841.0 164.506332 6073.0 165.054581 15479333.0 165.605911 6027.0 167.085052 30784.0 169.063782 5442.0 175.122818 237811.0 178.086182 98611.0 179.06929 8968.0 180.056458 41669.0 181.064606 41446.0 191.069199 8381.0 194.07193 8200.0 195.080307 152758.0 197.059097 84142.0 199.243118 4302.0 206.080521 7805.0 208.051178 48832.0 208.096634 310127.0 209.036667 7670.0 209.059479 237419.0 209.986649 4481.0 211.074951 11435.0 212.08252 11574.0 217.073227 7160.0 218.080994 24922.0 220.09697 48445.0 222.068024 18965.0 223.075089 678113.0 224.082932 640622.0 225.054306 116678.0 230.36055 6322.0 232.096848 44475.0 234.111954 117025.0 238.099136 8377.0 239.070724 4809.0 240.077667 304043.0 249.122925 51858.0 254.091064 6042.0 255.101212 2118087.0 298.143188 346170.0 326.161835 21729.0 339.169739 5927.0 341.185455 10092186.0 342.824951 4800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115467 PEPMASS=363.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-benzylpiperazinyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3)CC2)c1 INCHI=InChI=1S/C20H24N2O3/c1-24-18-12-17(13-19(14-18)25-2)20(23)22-10-8-21(9-11-22)15-16-6-4-3-5-7-16/h3-7,12-14H,8-11,15H2,1-2H3 INCHIAUX=KUFVQEKUJKPXGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115467 SCANS=13033 77.800659 2190.0 92.378372 2385.0 118.650978 2547.0 136.210892 3101.0 209.560471 2989.0 231.561996 2736.0 363.167572 1129721.0 381.178772 30113.0 384.330841 2856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115468 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}phenyl)-N-cyclopropylcarboxamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccccc2C(O)=NC2CC2)cc1OC INCHI=InChI=1S/C21H24N2O4/c1-26-19-10-7-14(13-20(19)27-2)18(24)11-12-22-17-6-4-3-5-16(17)21(25)23-15-8-9-15/h3-7,10,13,15,22H,8-9,11-12H2,1-2H3,(H,23,25) INCHIAUX=VBBJHIUQUVAEMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115468 SCANS=13034 50.015591 6551.0 51.023548 14102.0 53.039028 21882.0 55.01828 15455.0 58.065609 9207.0 58.821812 3488.0 65.038742 8835.0 66.046852 8544.0 67.618263 3715.0 68.997597 8949.0 69.03376 5153.0 70.065514 55069.0 77.038437 38352.0 79.054497 47184.0 81.033562 5072.0 81.070282 7030.0 91.054283 4433.0 92.049698 25553.0 94.041527 29221.0 95.049316 29742.0 98.03611 6356.0 103.054237 3923.0 104.049332 245674.0 105.03344 187359.0 105.042473 6864.0 105.044853 8992.0 106.064987 5512.0 107.049103 4968.0 109.028282 21998.0 109.064781 33971.0 111.008003 7589.0 118.643547 4231.0 120.044319 647467.0 122.036087 46122.0 122.060242 35274.0 126.031197 28154.0 130.065094 171813.0 131.059891 4423.0 132.044327 8715802.0 132.437714 4173.0 136.051849 6127.0 144.080307 9023.0 146.095963 19089.0 148.05188 24767.0 150.054855 2041872.0 151.075241 61694.0 155.070023 49886.0 160.052444 8100.0 160.075958 24767.0 163.075211 223428.0 165.054489 1485093.0 171.091293 39360.0 172.076477 4178.0 175.075089 14098.0 177.102081 181003.0 189.10202 4752422.0 193.085434 31119.0 237.113647 13349.0 252.100449 12971.0 268.13266 233952.0 312.120453 6310.0 337.006317 3283.0 369.180725 61022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115469 PEPMASS=391.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}phenyl)-N-cyclopropylcarboxamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccccc2C(O)=NC2CC2)cc1OC INCHI=InChI=1S/C21H24N2O4/c1-26-19-10-7-14(13-20(19)27-2)18(24)11-12-22-17-6-4-3-5-16(17)21(25)23-15-8-9-15/h3-7,10,13,15,22H,8-9,11-12H2,1-2H3,(H,23,25) INCHIAUX=VBBJHIUQUVAEMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115469 SCANS=13035 52.957378 2841.0 57.35537 2618.0 58.746521 2936.0 64.090492 3142.0 64.717506 2947.0 74.568176 2662.0 91.800636 3070.0 92.363541 3128.0 99.99337 2577.0 103.369377 2847.0 130.056305 2566.0 132.04425 13686.0 142.264801 3306.0 149.023392 22833.0 160.22377 3077.0 171.091904 12317.0 208.675247 11586.0 211.084122 97964.0 391.162262 4167654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115470 PEPMASS=403.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}phenyl)-N-cyclopropylcarboxamid e CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccccc2C(O)=NC2CC2)cc1OC INCHI=InChI=1S/C21H24N2O4/c1-26-19-10-7-14(13-20(19)27-2)18(24)11-12-22-17-6-4-3-5-16(17)21(25)23-15-8-9-15/h3-7,10,13,15,22H,8-9,11-12H2,1-2H3,(H,23,25) INCHIAUX=VBBJHIUQUVAEMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115470 SCANS=13036 60.540901 2142.0 61.726509 2716.0 73.817947 2194.0 81.583443 2220.0 82.401817 2388.0 90.913078 2304.0 92.383469 2224.0 150.679321 2208.0 160.162125 2576.0 173.037933 2351.0 195.647766 2402.0 253.796219 2323.0 254.990524 2733.0 266.988403 3427.0 278.987518 5701.0 298.99173 2693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115471 PEPMASS=284.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1-benzyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(Cc1ccccc1)NCC2 INCHI=InChI=1S/C18H21NO2/c1-20-17-11-14-8-9-19-16(15(14)12-18(17)21-2)10-13-6-4-3-5-7-13/h3-7,11-12,16,19H,8-10H2,1-2H3 INCHIAUX=HWNSTGWDEVWFNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115471 SCANS=13037 51.02359 8575.0 55.018372 5079.0 59.04977 6240.0 65.03508 8732.0 65.03894 197660.0 73.948387 6216.0 75.044128 6246.0 79.054443 88942.0 89.038803 8592.0 90.046799 8992.0 90.829247 8216.0 91.054314 10616547.0 91.280113 8124.0 102.046051 6188.0 103.054008 121255.0 104.061768 5233.0 105.033363 10274.0 105.069763 751998.0 107.048889 59519.0 108.05687 24712.0 109.06472 7967.0 115.053978 141883.0 116.061737 25156.0 117.069717 67164.0 118.041183 18385.0 119.049103 10490.0 119.085709 20028.0 120.057198 7008.0 121.064789 97941.0 123.080643 7093.0 124.051773 85534.0 125.059677 5751.0 127.054649 7425.0 128.051193 10368.0 128.061935 340303.0 129.069717 2399728.0 130.040665 9237.0 130.065826 10689.0 130.077011 8185.0 131.048996 100213.0 131.085312 44707.0 132.056976 30690.0 132.080231 9285.0 133.064606 610574.0 134.07135 31751.0 135.043716 46624.0 135.079926 26477.0 136.051865 287894.0 137.059616 46668.0 139.064453 7161.0 139.075058 59516.0 141.069717 20393.0 143.048752 48949.0 143.060623 19772.0 143.085388 17776.0 144.057083 82512.0 145.064621 658164.0 146.059723 20115.0 146.072449 47585.0 147.068207 6439.0 147.080719 22620.0 148.075516 9112.0 149.05957 9396.0 150.067368 186400.0 151.07518 1605235.0 155.060257 39375.0 156.05719 6706.0 158.072433 556198.0 159.043884 133594.0 159.066147 6199.0 159.080322 131737.0 160.051941 105192.0 160.074966 74956.0 161.059509 2186221.0 162.091476 34372.0 163.075775 33703.0 164.069794 22536.0 164.08403 5348.0 165.070404 34528.0 165.090866 434948.0 166.077164 23872.0 167.085632 35873.0 174.067352 882862.0 175.075119 154231.0 176.082962 3891365.0 177.077896 20307.0 178.085403 47155.0 179.083847 55601.0 180.092926 7865.0 181.064865 19155.0 181.101074 63916.0 189.090668 1134299.0 190.078674 5547.0 191.084793 99714.0 192.10231 290396.0 193.064026 23634.0 193.100586 121001.0 194.072571 46089.0 195.080536 61358.0 195.116333 10906.0 202.077438 23681.0 203.085068 60051.0 204.093048 46622.0 205.065933 14436.0 205.100784 163295.0 206.1082 7208.0 207.080917 36746.0 208.087296 59674.0 209.095749 174343.0 210.105118 4819.0 219.079605 76233.0 220.08786 101290.0 221.095673 828561.0 222.103455 17538.0 223.074203 43796.0 223.11113 33148.0 224.082489 22215.0 224.119461 32145.0 225.09053 8329.0 233.095764 5620.0 234.103226 10778.0 235.111191 208680.0 236.119049 1498160.0 237.090347 370914.0 238.098404 123533.0 239.106262 22681.0 240.11261 20409.0 250.097916 11278.0 251.10582 34426.0 252.113907 2081788.0 255.13678 9597.0 265.12146 19659.0 267.13736 5049759.0 282.922791 6224.0 284.163849 7157735.0 285.410645 5878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115472 PEPMASS=279.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methylphenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O2/c1-11-6-8-13(9-7-11)19-17(20)14-10-12-4-2-3-5-15(12)21-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=NJRVLHZCELMEAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115472 SCANS=13038 51.023472 6888.0 53.039131 7133.0 62.221241 2596.0 65.038986 17229.0 72.146973 2794.0 77.03891 16316.0 80.948097 5433.0 89.03862 18094.0 91.054367 83336.0 116.049438 183122.0 119.048843 5503.0 128.049393 658064.0 129.044617 24396.0 134.060074 3238.0 144.044266 69758.0 146.046753 4995.0 146.059875 142670.0 146.072525 6621.0 149.023224 5937.0 156.044266 17169.0 169.076187 7317.0 171.054993 4393.0 172.039185 2637776.0 190.049683 917187.0 206.095825 16695.0 213.065353 11758.0 218.083435 3669.0 232.098358 6762.0 233.083664 3927.0 233.106262 24415.0 234.091354 16165.0 242.230621 4018.0 245.070267 4441.0 246.078217 60028.0 260.092102 21262.0 261.101898 1674608.0 262.085632 16951.0 279.112427 2044988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115473 PEPMASS=277.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methylphenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O2/c1-11-6-8-13(9-7-11)19-17(20)14-10-12-4-2-3-5-15(12)21-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=NJRVLHZCELMEAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115473 SCANS=13039 65.998352 3471.0 66.067863 2007.0 75.482178 2025.0 79.55854 2791.0 92.379883 3010.0 95.355743 2270.0 106.066139 45212.0 117.034554 10225.0 122.785088 2167.0 131.788879 2135.0 136.212128 2655.0 142.029663 79690.0 144.045258 248056.0 149.134064 2527.0 157.97641 2264.0 170.024445 117145.0 171.0327 10542.0 192.989182 35798.0 193.453949 2287.0 214.014648 12090.0 276.991119 5524.0 277.098358 88505.0 350.056854 2417.0 389.698822 2902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115474 PEPMASS=301.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methylphenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O2/c1-11-6-8-13(9-7-11)19-17(20)14-10-12-4-2-3-5-15(12)21-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=NJRVLHZCELMEAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115474 SCANS=13040 54.87233 2402.0 56.779228 2193.0 63.000839 2370.0 79.021507 2497.0 87.513283 2507.0 118.632538 2302.0 136.184891 2381.0 148.128738 2306.0 148.588593 2482.0 154.80658 2380.0 172.00621 2221.0 208.649734 4365.0 255.49115 2305.0 263.010101 3384.0 301.094391 551963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115475 PEPMASS=313.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methylphenyl)carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O2/c1-11-6-8-13(9-7-11)19-17(20)14-10-12-4-2-3-5-15(12)21-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=NJRVLHZCELMEAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115475 SCANS=13041 50.030819 1959.0 53.318401 1989.0 60.780331 2041.0 61.339722 2251.0 68.995583 17580.0 73.007027 2185.0 92.36982 2449.0 104.39241 2224.0 106.066933 2234.0 125.666992 2270.0 142.03006 3598.0 144.045319 12536.0 170.024643 3638.0 199.237 2222.0 209.780273 5123.0 209.800766 2246.0 268.982727 28979.0 277.097839 16896.0 312.989075 3576.0 313.167664 3056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115476 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-4-Methoxybenzoylepilupinine hydrochloride CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1 INCHI=InChI=1S/C18H25NO3/c1-21-16-9-7-14(8-10-16)18(20)22-13-15-5-4-12-19-11-3-2-6-17(15)19/h7-10,15,17H,2-6,11-13H2,1H3/t15-,17?/m1/s1 INCHIAUX=VXDPQMMZUVIUEI-LDCVWXEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115476 SCANS=13042 52.198978 14820.0 52.20145 9544.0 53.002899 7104.0 53.039291 8001.0 55.054649 223875.0 56.049881 262877.0 58.065571 158701.0 58.160648 6084.0 63.859928 6290.0 65.039032 33379.0 67.054558 731269.0 68.026176 27743.0 68.04995 42473.0 69.057716 6201.0 69.065826 7792.0 69.066673 5936.0 69.070213 375615.0 70.06543 1121179.0 71.031937 6521.0 72.08123 11856.0 77.039017 15433.0 79.017883 6474.0 79.054443 542957.0 80.049782 15640.0 81.070084 596219.0 82.059807 11240.0 82.065308 306642.0 82.070602 14182.0 83.073196 70406.0 83.08567 48265.0 84.080933 1798530.0 91.054367 113095.0 91.130997 7200.0 92.025726 56130.0 93.069923 663978.0 94.065598 13985.0 95.04924 37773.0 95.073288 30819.0 95.085548 106167.0 96.021049 7770.0 96.080772 868455.0 97.088562 122289.0 98.096382 3561600.0 102.423683 6654.0 104.27977 8073.0 105.044327 11141.0 105.069893 14477.0 107.049721 10093.0 107.085373 272431.0 108.080933 17827.0 109.064613 30946.0 109.08847 40724.0 109.101112 152273.0 110.096336 867610.0 111.104012 38561.0 122.096169 238187.0 123.104088 54842.0 123.116508 29813.0 124.111977 2730238.0 125.05941 102427.0 135.043915 13628345.0 136.111801 305616.0 137.059769 41006.0 137.11969 961211.0 138.127853 39420.0 148.112 14379.0 150.127609 461691.0 152.143204 24280260.0 152.628906 9404.0 153.054504 8759.0 168.138016 287280.0 261.172974 29164.0 289.166382 412214.0 302.173218 11712.0 302.818176 11270.0 304.190002 30664954.0 305.572327 9226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115477 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,3'-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3c(OC)cccc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-6-3-5-11(9-12)16-10-13(18)17-14(20-2)7-4-8-15(17)21-16/h3-10H,1-2H3 INCHIAUX=HHAYKNGPBZOQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115477 SCANS=13043 55.0672 3089.0 56.374329 3506.0 67.982491 3299.0 68.997269 3885.0 72.896629 3621.0 95.04908 4757.0 106.835487 3677.0 108.020592 147490.0 116.971764 5669.0 123.043877 5430.0 132.057068 126806.0 133.029663 4703.0 133.064529 36673.0 135.043793 40664.0 136.015564 211926.0 136.027206 8464.0 137.022812 6469.0 150.493027 3875.0 151.039597 28436.0 154.026077 501306.0 159.044357 27263.0 169.049072 25849.0 169.064011 6809.0 181.064789 4921.0 183.080933 4064.0 195.225723 5173.0 197.059708 185573.0 210.0672 7093.0 211.074753 5369.0 225.054291 84760.0 237.054504 381295.0 239.070755 21052.0 240.078003 1963739.0 241.038376 4212.0 252.041779 4269.0 253.049469 218174.0 255.101608 5177.0 267.039246 9463.0 267.065063 631438.0 268.072906 8330429.0 270.051666 37533.0 283.096375 7816389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115478 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,3'-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3c(OC)cccc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-6-3-5-11(9-12)16-10-13(18)17-14(20-2)7-4-8-15(17)21-16/h3-10H,1-2H3 INCHIAUX=HHAYKNGPBZOQMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115478 SCANS=13044 63.220268 2721.0 66.739937 3901.0 70.941673 2365.0 74.576141 2848.0 77.451401 2475.0 82.394432 2821.0 84.959961 10298.0 88.13063 2219.0 197.366486 2716.0 238.320694 2484.0 264.510651 2960.0 270.122864 2913.0 290.05542 13310.0 304.070343 2871.0 305.078247 2944972.0 323.089172 26078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115479 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,9,10-Tetramethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolinium CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3 INCHI=InChI=1S/C22H28NO4/c1-23(2)8-7-13-10-19(26-5)22(27-6)21-15-12-18(25-4)17(24-3)11-14(15)9-16(23)20(13)21/h10-12,16H,7-9H2,1-6H3/q+1 INCHIAUX=WKHHFWJJIRCXHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115479 SCANS=13045 56.04995 22389.0 58.06562 4782082.0 72.081093 40905.0 98.943497 4470.0 104.292213 5282.0 139.031891 4471.0 165.070312 7811.0 165.365479 4769.0 178.07814 10483.0 179.086166 27135.0 181.064529 8530.0 181.102219 6584.0 189.070541 17264.0 190.077499 17130.0 191.067047 7179.0 191.085312 182359.0 191.157669 3754.0 192.093246 10436.0 193.101379 23629.0 194.072784 21794.0 195.080078 34327.0 202.077087 10583.0 203.085876 39745.0 204.092606 5690.0 205.065063 31417.0 205.100693 22994.0 206.072174 17975.0 207.080338 170848.0 208.087952 92628.0 209.060089 9457.0 209.095413 57710.0 210.067871 19631.0 211.075226 8665.0 217.063873 10160.0 218.072678 59034.0 219.080414 172526.0 220.088165 456852.0 221.059464 22513.0 221.095657 119482.0 222.067993 35336.0 222.102859 16045.0 223.075073 94524.0 223.111496 375346.0 224.083328 66232.0 225.09079 27520.0 231.0802 8050.0 232.088394 24675.0 233.059677 28681.0 233.095718 159220.0 234.066711 42068.0 234.102417 35738.0 235.075043 423473.0 236.082825 1029617.0 237.090805 192379.0 238.061737 7938.0 238.098495 10005.0 239.106323 208473.0 247.075195 136738.0 247.781403 4788.0 248.082565 105503.0 249.06015 8265.0 249.090683 193099.0 250.065674 6783.0 250.098694 166517.0 251.106323 1885491.0 252.077606 132744.0 253.084885 21706.0 253.12117 9276.0 255.101151 8453.0 261.090942 94043.0 262.065552 7438.0 262.09845 58390.0 263.070221 126797.0 263.106323 303227.0 264.077789 166445.0 264.113678 50639.0 265.053223 8318.0 265.08551 76000.0 265.121887 37774.0 266.062164 6829.0 266.093567 54223.0 267.101166 616219.0 268.110199 8860.0 277.085571 216973.0 278.093384 141926.0 279.101166 4457236.0 280.072327 90610.0 280.109253 31211.0 281.080627 94115.0 281.117004 80989.0 282.124725 28115.0 291.101898 16714.0 292.109009 18444.0 293.080902 6950.0 293.116394 89225.0 294.124603 4694120.0 295.0961 3748824.0 296.103851 41338.0 296.138062 12587.0 297.112701 10602.0 298.119354 5273.0 309.111023 45055.0 310.119354 1871141.0 312.13504 9074.0 325.142822 3280785.0 355.178955 9376.0 368.630554 5193.0 370.200714 7115465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115480 PEPMASS=386.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2- en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O INCHI=InChI=1S/C24H19NO4/c1-15-7-10-17(11-8-15)23(27)18(13-16-9-12-20(26)22(14-16)28-2)24-25-19-5-3-4-6-21(19)29-24/h3-14,26H,1-2H3/b18-13+ INCHIAUX=QAYXYJUIPQMETC-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115480 SCANS=13046 51.45908 2598.0 57.879379 3144.0 65.039093 31978.0 67.054443 4093.0 91.054466 51200.0 99.720543 2761.0 105.070007 3953.0 109.064919 10435.0 111.044312 4174.0 115.053993 4904.0 119.049278 252837.0 119.058884 11617.0 132.04425 6634.0 132.080612 5147.0 151.038208 3413.0 152.062103 55599.0 160.03949 63026.0 164.033173 6000.0 164.047287 4530.0 165.070053 20515.0 166.064575 6747.0 166.077805 54340.0 166.51181 2980.0 167.085663 414771.0 169.064926 10648.0 177.070404 4183.0 178.064255 5287.0 179.085236 7014.0 180.057297 4630.0 181.065186 11722.0 182.059738 24086.0 184.088715 23194.0 189.206085 2835.0 191.07309 4671.0 194.075363 38299.0 195.080795 358167.0 196.089035 25318.0 197.059753 60485.0 200.478317 3238.0 206.060226 75301.0 206.095306 10714.0 210.055649 21908.0 210.091248 78668.0 211.075607 4396.0 212.083191 72034.0 219.066544 3367.0 220.077667 4319.0 222.05513 5374.0 223.062775 78186.0 227.106659 869125.0 231.712219 3225.0 232.998672 2950.0 233.083115 4448.0 234.054977 82953.0 234.09111 155983.0 238.050079 27660.0 238.085236 6779.0 240.852783 2991.0 251.057556 398050.0 252.066513 5344.0 252.101761 12354.0 262.049866 212875.0 262.085846 296372.0 266.081055 302433.0 279.053009 20147.0 280.095825 36416.0 284.09024 4182.0 294.075836 33662.0 312.087219 12310.0 324.099518 4231.0 339.883392 3298.0 342.113586 21022.0 354.111206 3726.0 368.127289 4340.0 386.13855 1296618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115481 PEPMASS=408.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2- en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O INCHI=InChI=1S/C24H19NO4/c1-15-7-10-17(11-8-15)23(27)18(13-16-9-12-20(26)22(14-16)28-2)24-25-19-5-3-4-6-21(19)29-24/h3-14,26H,1-2H3/b18-13+ INCHIAUX=QAYXYJUIPQMETC-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115481 SCANS=13047 98.658409 6885.0 129.069702 44559.0 136.015839 10213.0 145.088776 13463.0 150.01857 8943.0 156.081039 47747.0 157.08876 54566.0 161.063492 10036.0 171.092072 28017.0 173.083984 6884.0 176.08728 14765.0 227.055283 231037.0 242.078491 993151.0 297.470093 6685.0 322.118195 16870.0 408.1203 10396555.0 426.130066 13823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115482 PEPMASS=408.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2- en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O INCHI=InChI=1S/C24H19NO4/c1-15-7-10-17(11-8-15)23(27)18(13-16-9-12-20(26)22(14-16)28-2)24-25-19-5-3-4-6-21(19)29-24/h3-14,26H,1-2H3/b18-13+ INCHIAUX=QAYXYJUIPQMETC-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115482 SCANS=13048 89.305656 3370.0 100.318001 3522.0 104.277138 3572.0 136.198212 3775.0 138.994415 7324.0 140.991867 4407.0 166.696152 2914.0 188.220917 2589.0 212.751999 3184.0 315.041779 14658.0 316.044891 4039.0 317.03894 12451.0 318.80014 3489.0 367.043243 11969.0 368.535004 3625.0 376.042206 4164.0 384.912109 13797.0 396.931976 2854.0 408.120178 4430054.0 426.13205 5250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115483 PEPMASS=384.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2- en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O INCHI=InChI=1S/C24H19NO4/c1-15-7-10-17(11-8-15)23(27)18(13-16-9-12-20(26)22(14-16)28-2)24-25-19-5-3-4-6-21(19)29-24/h3-14,26H,1-2H3/b18-13+ INCHIAUX=QAYXYJUIPQMETC-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115483 SCANS=13049 51.74527 2351.0 66.865334 2676.0 92.40004 2993.0 93.231323 2990.0 101.673141 2585.0 104.313004 2747.0 118.029823 47131.0 118.687202 2869.0 119.013672 9937.0 134.339432 2556.0 158.024643 117577.0 158.03949 4947.0 166.065918 3446.0 185.126251 2554.0 194.061707 32308.0 206.061417 4535.0 208.716415 12110.0 209.059845 18808.0 210.056198 2733.0 212.072067 4790.0 219.069046 4080.0 221.049484 3997.0 222.056137 37578.0 232.076889 14765.0 234.056946 5591.0 247.063583 3049.0 248.071426 42684.0 249.043167 4385.0 250.051025 348993.0 263.036194 9390.0 276.066132 63968.0 278.015442 2781.0 278.044647 20497.0 284.108551 17217.0 296.108124 67317.0 297.679565 2637.0 302.117493 3126.0 311.096222 4325.0 312.102936 151483.0 313.111938 11350.0 324.103271 21950.0 339.088104 3039.0 340.097626 60164.0 341.105164 14766.0 352.097961 25711.0 368.091339 19162.0 369.100281 87625.0 384.124298 630542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115484 PEPMASS=386.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-3-(4-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2- en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O INCHI=InChI=1S/C24H19NO4/c1-15-7-10-17(11-8-15)23(27)18(13-16-9-12-20(26)22(14-16)28-2)24-25-19-5-3-4-6-21(19)29-24/h3-14,26H,1-2H3/b18-13+ INCHIAUX=QAYXYJUIPQMETC-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115484 SCANS=13050 56.96529 16054.0 58.779579 3675.0 65.270401 2863.0 74.931412 5721.0 92.363297 3755.0 99.111519 4513.0 104.271553 3276.0 116.492279 3324.0 121.065178 4941.0 132.057037 6189.0 135.044067 52408.0 138.994522 77188.0 148.051743 42715.0 153.731705 3532.0 157.052612 6195.0 165.070251 12972.0 167.085541 5212.0 179.072174 4528.0 180.056137 3282.0 181.064178 14682.0 184.087769 19270.0 190.063431 5965.0 191.072815 5866.0 192.0802 4370.0 194.095535 4548.0 195.080627 42368.0 196.088486 79358.0 196.107651 6020.0 197.059204 7372.0 199.111816 12716.0 207.067902 236652.0 210.795319 4731.0 212.083084 92420.0 220.076035 3778.0 222.091415 70062.0 223.635406 3441.0 226.08522 38876.0 227.106598 603850.0 235.062592 597397.0 244.027832 6938.0 249.076126 4861.0 250.086136 3753149.0 263.056885 34580.0 268.096527 150339.0 272.022797 5891.0 278.080872 657461.0 287.046844 5163.0 288.993103 5926.0 296.091309 568201.0 300.018463 26100.0 315.04126 209534.0 344.983002 43993.0 358.529327 73499.0 362.99353 35871.0 366.041901 121851.0 367.536011 34122.0 375.047455 41296.0 377.009583 13162.0 379.040558 7117.0 386.138123 1612680.0 386.556122 20906.0 477.245514 3594.0 544.763733 3329.0 735.524841 3663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115485 PEPMASS=196.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acridone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2[nH]c2ccccc12 INCHI=InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) INCHIAUX=FZEYVTFCMJSGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115485 SCANS=13051 55.934738 28819.0 61.011139 73386.0 62.018768 7725.0 65.075417 4409.0 65.807732 4689.0 71.92971 9187.0 72.937263 54782.0 77.039207 6337.0 79.021477 12839.0 83.929962 8681.0 90.947884 69049.0 108.957893 9696.0 113.963799 8496.0 118.924507 31457.0 124.935547 10317.0 131.975098 5864.0 136.934982 21506.0 141.070953 7767.0 166.066528 20586.0 167.072784 724127.0 168.080658 243734.0 169.066986 8459.0 178.063889 46428.0 195.067581 441518.0 195.362381 87565.0 196.075485 53862056.0 196.792709 87830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115486 PEPMASS=194.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acridone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2[nH]c2ccccc12 INCHI=InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) INCHIAUX=FZEYVTFCMJSGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115486 SCANS=13052 73.977333 3428.0 89.950432 3071.0 104.319557 3652.0 115.365608 3433.0 136.256714 3208.0 193.053787 12620.0 193.353027 12754.0 193.371811 4495.0 194.061218 12182529.0 194.771713 8124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115487 PEPMASS=218.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acridone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2[nH]c2ccccc12 INCHI=InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) INCHIAUX=FZEYVTFCMJSGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115487 SCANS=13053 50.611679 2079.0 51.466129 2097.0 52.31551 1874.0 56.965191 2267.0 57.7006 1964.0 61.01096 3218.0 70.869873 1951.0 73.966499 2240.0 76.552948 2021.0 79.021378 3188.0 84.959808 2755.0 85.914558 2299.0 86.096481 2080.0 98.667229 2037.0 98.975098 8735.0 116.985878 2613.0 136.230865 2452.0 144.530304 2107.0 153.535507 3499.0 165.528595 2380.0 172.865967 1929.0 185.962311 10348.0 194.944763 2056.0 194.968277 3295.0 194.999771 3427.0 207.583435 2111.0 218.057434 127469.0 218.081375 5008.0 218.107666 3077.0 236.069199 2974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115488 PEPMASS=230.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acridone CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2[nH]c2ccccc12 INCHI=InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) INCHIAUX=FZEYVTFCMJSGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115488 SCANS=13054 51.656601 1826.0 61.4174 1980.0 73.980949 2397.0 76.17292 2154.0 80.916603 8034.0 97.571426 2021.0 104.329086 2712.0 136.26059 2284.0 158.032745 2617.0 183.955505 3228.0 194.061188 63212.0 215.607498 2262.0 229.96228 2606.0 259.484863 1988.0 338.639221 2257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115489 PEPMASS=331.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(2-fluorophenyl)prop-2- en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccccc2F)c(OC)c2c1OCO2 INCHI=InChI=1S/C18H15FO5/c1-21-15-9-11(16(22-2)18-17(15)23-10-24-18)7-8-14(20)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3/b8-7+ INCHIAUX=QGAVCXGJZGAGIG-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115489 SCANS=13055 50.015572 985140.0 51.02343 1085189.0 53.00296 58596.0 53.169319 53026.0 55.018391 367566.0 65.038979 217587.0 67.054581 114004.0 71.029533 2377579.0 73.008743 201076.0 74.015556 287844.0 75.023193 1315727.0 77.038986 239886.0 79.018173 795272.0 79.054604 63141.0 91.054314 83806.0 93.033882 482419.0 95.029083 965741.0 95.049057 546808.0 97.045197 131314.0 97.064888 120125.0 99.024117 260326.0 101.578453 49130.0 103.054161 310573.0 105.033577 392390.0 107.048737 104322.0 109.028427 78752.0 109.044838 2896366.0 111.024223 107828.0 111.04435 114560.0 113.039726 1557150.0 118.632172 55602.0 121.037697 73576.0 121.045387 110174.0 121.06514 88961.0 123.024101 179431904.0 125.039688 273579.0 125.059593 756026.0 129.033386 909666.0 133.028534 66350.0 133.044708 771008.0 134.036301 104688.0 135.044006 337554.0 141.034897 297238.0 147.04422 696168.0 149.039703 7747473.0 151.039398 263173.0 151.055252 704403.0 153.054642 380063.0 157.040268 118665.0 159.059586 87458.0 162.030029 74679.0 163.038254 596296.0 165.055939 68309.0 165.069214 440450.0 167.033875 223601.0 170.052322 344609.0 171.060791 679539.0 173.075302 83607.0 175.055008 65830.0 177.054092 303959.0 177.070465 78168.0 179.033081 67773.0 181.049301 1758062.0 182.057297 295035.0 183.06427 1692252.0 185.076874 102669.0 186.047226 71317.0 187.054428 126874.0 192.041946 495200.0 193.049484 97175.0 198.047516 229986.0 199.054688 490732.0 200.063431 117634.0 203.086121 247086.0 205.011414 76495.0 209.043793 464695.0 212.062134 86700.0 213.071075 508866.0 214.07782 72023.0 215.049698 403383.0 216.057571 98414.0 220.037079 787704.0 226.042572 250578.0 227.049789 611469.0 228.058243 211800.0 229.065201 230069.0 230.072922 274918.0 231.081451 290572.0 235.060272 522681.0 241.06514 373693.0 242.073608 210151.0 243.044235 538284.0 255.04454 200372.0 256.052521 270704.0 257.06131 273816.0 258.068665 239720.0 259.076477 245254.0 269.060608 241761.0 270.067871 75842.0 271.042053 93961.0 271.075409 128602.0 272.048004 72541.0 273.056335 109885.0 273.09198 308006.0 284.046875 278397.0 285.053558 490975.0 286.064941 74575.0 288.075378 71619.0 289.086517 5569227.0 297.055206 90417.0 299.071228 1468658.0 300.073761 105176.0 301.086487 264811.0 313.087372 315080.0 316.07312 91349.0 331.097015 64776836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115490 PEPMASS=353.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(2-fluorophenyl)prop-2- en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccccc2F)c(OC)c2c1OCO2 INCHI=InChI=1S/C18H15FO5/c1-21-15-9-11(16(22-2)18-17(15)23-10-24-18)7-8-14(20)12-5-3-4-6-13(12)19/h3-9H,10H2,1-2H3/b8-7+ INCHIAUX=QGAVCXGJZGAGIG-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115490 SCANS=13056 50.50708 2291.0 56.965199 3477.0 84.960373 4432.0 92.372421 2316.0 113.205009 2737.0 155.023849 2502.0 199.903488 2577.0 203.958374 2332.0 208.584305 5655.0 299.071259 46528.0 308.045502 13701.0 321.055328 17331.0 323.069183 41629.0 339.063416 15367.0 353.079193 596918.0 371.08905 4092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115491 PEPMASS=355.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-cyclohexylpiperazinyl)methyl]-5,7-dimethylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(C4CCCCC4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H30N2O2/c1-16-12-17(2)22-18(14-21(25)26-20(22)13-16)15-23-8-10-24(11-9-23)19-6-4-3-5-7-19/h12-14,19H,3-11,15H2,1-2H3 INCHIAUX=XSUFLYSABLUBNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115491 SCANS=13057 55.054741 1272375.0 56.049961 762502.0 57.04525 5998.0 57.05777 45374.0 57.47916 4596.0 58.06562 99898.0 65.039207 6385.0 67.041786 4621.0 68.049873 62712.0 69.03347 4989.0 69.044724 7290.0 70.065514 1158150.0 71.060677 81462.0 72.044769 8549.0 72.081131 41220.0 73.076408 31692.0 79.054703 5998.0 80.049957 8380.0 81.070183 10022.0 82.065422 59680.0 83.060623 346177.0 83.08577 1413632.0 84.06842 813958.0 85.076241 1464932.0 86.060013 4373.0 86.08403 158435.0 87.09185 659040.0 91.054352 124367.0 91.353996 4526.0 92.177979 4626.0 92.383751 5584.0 94.065048 6634.0 95.085167 5219.0 96.080597 16023.0 97.07608 489544.0 98.060127 4678.0 98.083931 167545.0 98.09639 29578.0 99.091713 1153054.0 103.054283 7631.0 104.295914 5666.0 105.069817 86674.0 106.064941 10179.0 108.080788 8435.0 109.075912 6039.0 110.060112 10643.0 110.083687 25402.0 110.096489 17886.0 111.091614 26123.0 111.103928 9692.0 112.112007 486399.0 113.070953 121418.0 115.054466 34475.0 116.062218 36541.0 117.069672 73398.0 119.085533 55852.0 121.06498 7915.0 122.096519 6798.0 123.092339 38180.0 123.103737 36331.0 124.099937 34218.0 124.112122 148033.0 125.071251 4684.0 125.1073 384791.0 126.127663 438479.0 128.061981 47752.0 129.069717 43646.0 130.077866 96996.0 130.683807 3959.0 131.085464 409398.0 133.064972 7469.0 133.101044 95620.0 135.080643 41718.0 138.127548 36917.0 139.085754 6596.0 141.069992 7640.0 142.077789 17878.0 143.085495 126388.0 144.057266 17655.0 145.065109 14523.0 145.088196 9068.0 145.101151 264001.0 146.072433 59952.0 147.080429 200069.0 149.096024 17249.0 151.086746 28336.0 152.094467 5125.0 157.101959 7447.0 158.095932 5889.0 159.080399 4030214.0 159.453674 4318.0 160.075439 5742.0 160.112915 9533.0 161.095978 1182745.0 165.138718 54206.0 166.146194 140271.0 166.948212 4306.0 167.15419 91594.0 168.16185 56133.0 169.063705 58635.0 169.169205 6541.0 171.080231 24144.0 172.051773 8284.0 173.096359 119063.0 174.067368 135371.0 174.091949 16999.0 174.128082 7163.0 175.075256 1890599.0 177.113907 4857.0 179.152817 6691.0 181.169922 21005.0 184.112289 6635.0 185.060425 10242.0 185.096222 24356.0 186.067368 31002.0 186.089584 7246.0 186.128708 5186.0 187.075211 827699.0 188.107193 70314.0 189.090836 759028.0 196.932434 4592.0 198.09111 5611.0 200.105637 51245.0 201.091553 8598.0 202.122818 104272.0 209.036301 6681.0 209.054321 6735.0 213.091217 6262.0 214.123734 5133.0 214.147308 4695.0 215.093887 8196.0 216.101288 20823.0 226.087189 5560.0 228.101883 55555.0 229.131912 5124.0 229.170746 8109.0 230.117432 696576.0 230.141479 93538.0 231.148743 103057.0 240.100449 5926.0 242.117752 6098.0 244.132065 39172.0 245.164688 140094.0 255.148666 35505.0 256.132843 7407.0 271.144012 7144.0 272.152191 21972.0 273.159271 1817820.0 353.503265 10479.0 355.237457 13304570.0 356.986969 10314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115492 PEPMASS=377.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-cyclohexylpiperazinyl)methyl]-5,7-dimethylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(C4CCCCC4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H30N2O2/c1-16-12-17(2)22-18(14-21(25)26-20(22)13-16)15-23-8-10-24(11-9-23)19-6-4-3-5-7-19/h12-14,19H,3-11,15H2,1-2H3 INCHIAUX=XSUFLYSABLUBNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115492 SCANS=13058 50.204929 2422.0 68.617203 2529.0 69.904602 2225.0 75.390419 2143.0 104.294327 2590.0 146.965454 2654.0 172.832336 2183.0 377.219666 334714.0 395.230591 17625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115493 PEPMASS=268.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 2,2-dimethylpropanoate, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C(=O)OCC1CCC[N+]2(C)CCCCC12 INCHI=InChI=1S/C16H30NO2/c1-16(2,3)15(18)19-12-13-8-7-11-17(4)10-6-5-9-14(13)17/h13-14H,5-12H2,1-4H3/q+1 INCHIAUX=NZYBBNQLDAYWJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115493 SCANS=13059 50.938351 2659.0 52.711102 2475.0 53.74506 2561.0 54.50827 2811.0 55.054691 5322.0 57.070412 61791.0 58.06562 272116.0 66.736267 2965.0 69.070328 12137.0 70.065483 60136.0 72.081146 14646.0 74.641693 3029.0 79.054573 41908.0 81.070168 87090.0 82.065193 4542.0 84.081001 56308.0 93.070099 62895.0 95.085747 22628.0 96.080803 16879.0 98.096443 35176.0 107.08535 20233.0 109.101021 16531.0 110.096581 38117.0 111.103729 2979.0 112.111908 3537.0 119.560471 3009.0 121.101089 15445.0 123.116318 5054.0 124.111923 28424.0 135.117142 5825.0 136.11142 5174.0 137.119507 5235.0 138.127548 37497.0 151.135544 14055.0 152.142975 28167.0 166.159058 2669666.0 182.154114 4428.0 184.169556 12599.0 207.071854 4002.0 268.226929 7262596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115494 PEPMASS=387.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(3-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccc(F)c2)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-20-11-9-18(10-12-20)25-24-22(21-7-2-3-8-23(21)27-24)13-14-28(25)16-17-5-4-6-19(26)15-17/h2-12,15,25,27H,13-14,16H2,1H3 INCHIAUX=INSVWROLWVFFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115494 SCANS=13060 66.743446 3539.0 73.955223 2755.0 83.029228 12514.0 91.054207 20771.0 92.378357 3599.0 93.06987 3368.0 98.063454 2733.0 103.841469 2977.0 104.288658 3610.0 109.0448 1349290.0 109.208679 2628.0 110.589546 2965.0 111.995667 2989.0 115.054443 4880.0 115.970833 4304.0 119.085007 4262.0 121.064728 286645.0 129.070114 30185.0 130.06517 17213.0 133.064575 6695.0 138.071243 348798.0 142.064926 21883.0 143.072784 3694.0 144.080719 173966.0 145.064743 5883.0 147.081238 22480.0 150.071136 16208.0 156.080627 47452.0 157.977188 3537.0 164.399826 2795.0 180.081528 3550.0 192.079941 6039.0 193.087814 11597.0 204.080292 27215.0 205.088425 11871.0 206.096161 39659.0 207.103928 45154.0 208.086838 3512.0 208.741333 3019.0 217.087967 43473.0 218.07312 6857.0 218.096268 125874.0 219.104034 41679.0 220.075546 43741.0 221.082611 6297.0 225.94696 3292.0 233.096695 3132.0 234.091248 62751.0 235.098755 178488.0 236.106659 156805.0 248.106842 39419.0 249.114243 16313.0 250.122391 1355975.0 252.116928 4242.0 256.111664 5226.0 262.121887 15022.0 264.137848 232114.0 387.185486 100533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115495 PEPMASS=386.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(3-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccc(F)c2)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-20-11-9-18(10-12-20)25-24-22(21-7-2-3-8-23(21)27-24)13-14-28(25)16-17-5-4-6-19(26)15-17/h2-12,15,25,27H,13-14,16H2,1H3 INCHIAUX=INSVWROLWVFFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115495 SCANS=13061 72.972481 2443.0 88.499969 2081.0 104.285957 2614.0 107.181084 2200.0 109.036667 3896.0 109.044853 118171.0 110.048058 33132.0 121.064407 5600.0 138.071411 11062.0 143.072708 11332.0 144.079605 13554.0 157.973434 2606.0 169.075943 3845.0 174.718506 2484.0 217.089005 4028.0 218.095062 12550.0 233.102661 2797.0 236.106339 9812.0 245.106476 4942.0 246.112854 7674.0 248.105728 13820.0 249.109619 16908.0 250.122269 41679.0 252.118988 3498.0 253.120834 11800.0 260.091736 3773.0 261.099121 9998.0 262.103455 2842.0 264.13739 3822.0 275.117645 50508.0 276.121002 148615.0 276.15567 5049.0 277.12793 26070.0 328.217712 2895.0 370.142822 3286.0 386.17395 340375.0 485.012451 2567.0 655.850098 2808.0 668.830566 2636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115496 PEPMASS=320.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)chromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCc4ccccc4C3)cc(=O)oc2c1 INCHI=InChI=1S/C21H21NO2/c1-14-9-15(2)21-18(11-20(23)24-19(21)10-14)13-22-8-7-16-5-3-4-6-17(16)12-22/h3-6,9-11H,7-8,12-13H2,1-2H3 INCHIAUX=IUEMWJYKAIDIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115496 SCANS=13062 55.018299 12238.0 61.58535 2846.0 68.538094 2903.0 69.401749 2525.0 71.848999 2656.0 73.952293 3410.0 82.397797 4283.0 84.758713 2567.0 89.599327 2547.0 91.054367 59688.0 92.378197 3118.0 103.054039 11655.0 105.069946 107444.0 107.085617 4437.0 107.832413 2642.0 115.054329 48994.0 116.062286 20294.0 117.057503 11725.0 117.069893 116125.0 119.085533 97584.0 121.064903 4679.0 128.062027 61873.0 129.070084 22407.0 130.065155 44886.0 130.077423 13338.0 131.073593 14413.0 131.085358 94631.0 132.08078 528405.0 133.090179 3606.0 133.101028 21459.0 134.09639 76528.0 134.107361 4624.0 135.080536 11077.0 141.070175 6368.0 142.06514 58057.0 142.076782 5652.0 143.085434 61880.0 144.057297 4498.0 144.080505 10620.0 145.065277 8629.0 145.089417 7291.0 145.101303 42508.0 146.072739 14088.0 146.09639 41388.0 147.080154 40068.0 154.444412 2729.0 155.059937 3432.0 155.072876 4007.0 157.966797 3149.0 158.072021 4165.0 159.080444 428654.0 160.075592 158130.0 160.110748 22948.0 161.096054 43033.0 162.091339 81965.0 170.096497 26152.0 171.080154 30533.0 172.11235 5189.0 173.082504 10226.0 173.096298 49689.0 174.091553 43818.0 175.07547 29020.0 187.07518 84789.0 188.107086 82404.0 189.090591 13651.0 198.090759 5002.0 208.47438 3695.0 208.493362 7853.0 209.801086 2719.0 214.086121 4260.0 216.10173 81978.0 229.101898 3476.0 276.138306 3987.0 277.146057 14847.0 278.153351 20835.0 291.13916 2504.0 298.547913 2770.0 302.152252 4991.0 303.141266 2832.0 320.163971 1211654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115497 PEPMASS=342.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)chromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCc4ccccc4C3)cc(=O)oc2c1 INCHI=InChI=1S/C21H21NO2/c1-14-9-15(2)21-18(11-20(23)24-19(21)10-14)13-22-8-7-16-5-3-4-6-17(16)12-22/h3-6,9-11H,7-8,12-13H2,1-2H3 INCHIAUX=IUEMWJYKAIDIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115497 SCANS=13063 50.330681 2231.0 69.012154 2924.0 98.527748 2586.0 140.56868 2286.0 160.091293 3020.0 194.529831 2319.0 208.941742 4581.0 211.0728 2450.0 254.699234 2341.0 257.89798 2201.0 342.146179 295754.0 360.159119 8605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115498 PEPMASS=329.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,2',3'-trimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3cccc(OC)c3OC)c(O)c(=O)c2c1 INCHI=InChI=1S/C18H16O6/c1-21-10-7-8-13-12(9-10)15(19)16(20)18(24-13)11-5-4-6-14(22-2)17(11)23-3/h4-9,20H,1-3H3 INCHIAUX=JXSYQDXUXXSGDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115498 SCANS=13064 53.039188 21205.0 65.039207 4808.0 66.04689 6855.0 67.054657 4474.0 68.026062 4859.0 75.044617 3243.0 79.018318 5373.0 79.054619 56187.0 81.033836 5133.0 81.070099 36783.0 84.440392 3212.0 89.039078 3366.0 90.0466 17878.0 91.054314 24090.0 92.0261 17419.0 93.033661 5942.0 94.041496 18660.0 95.049294 99071.0 98.977257 6361.0 98.984222 91628.0 105.033653 22510.0 105.045097 3493.0 106.696762 3129.0 106.705063 3150.0 107.012993 14263.0 107.049263 76759.0 108.020714 4864.0 108.057259 6335.0 109.028313 18298.0 109.064957 117196.0 110.036377 37210.0 118.041519 32372.0 118.203697 3847.0 121.028526 14246.0 121.064789 26204.0 122.036186 52474.0 123.044228 73921.0 124.052094 21355.0 125.059898 85744.0 125.456306 3162.0 133.028351 5713.0 134.036362 7664.0 135.044159 488196.0 135.054413 18847.0 136.051956 40984.0 137.059875 974867.0 138.067749 69155.0 141.054794 14115.0 141.070572 3298.0 146.036346 389890.0 150.031067 14411.0 151.039078 646701.0 151.075714 14001.0 153.054306 5945.0 153.069336 6050.0 162.031982 7325.0 163.039017 217548.0 163.054581 7655.0 164.046219 16718.0 165.054825 132147.0 165.068512 4297.0 168.04184 133944.0 169.064835 13720.0 170.073196 3541.0 172.052414 3201.0 173.023193 4531.0 174.99231 4866.0 176.989136 5434.0 177.017487 4558.0 181.049271 111914.0 181.065262 24332.0 182.071808 5534.0 183.044571 7229.0 183.080139 7276.0 189.332397 3283.0 191.035095 3398.0 193.049393 12444.0 193.259628 3753.0 195.080215 17517.0 196.05275 4064.0 197.05983 48663.0 198.067261 27803.0 199.07518 7219.0 200.047516 4005.0 201.054367 4593.0 209.059998 16946.0 211.075439 68212.0 212.082779 6228.0 213.090988 17055.0 214.099289 4645.0 215.070923 32666.0 222.067657 5598.0 223.075348 7934.0 224.047394 5468.0 224.08429 4563.0 225.054794 46953.0 226.062454 71614.0 227.070343 51707.0 228.078064 3866.0 230.093887 5996.0 236.045319 4147.0 237.054489 13898.0 239.038803 5287.0 239.069946 90035.0 240.078156 58586.0 241.085876 76959.0 242.057556 5922.0 242.093475 13130.0 243.065384 82113.0 245.117355 3502.0 251.070816 16958.0 252.04184 6138.0 252.078415 3725.0 253.049469 280025.0 254.057602 52987.0 255.064667 33604.0 256.074066 3865.0 257.079865 17032.0 264.042236 6324.0 265.048096 15015.0 266.057007 4245.0 267.065033 227291.0 268.072937 173641.0 268.099976 4050.0 269.080688 132933.0 270.05777 3679.0 270.086945 28652.0 271.060028 183877.0 273.111267 51882.0 279.064392 58615.0 280.036926 16262.0 281.04422 354047.0 282.051544 24078.0 283.060394 28357.0 285.07547 114760.0 286.082794 36927.0 295.059875 632706.0 296.067719 502510.0 296.095795 9411.0 296.106842 6834.0 297.075409 153735.0 298.048035 5058.0 299.055206 68659.0 301.105072 5164.0 313.070221 194673.0 314.078186 79655.0 329.101654 3738177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115499 PEPMASS=351.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,2',3'-trimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3cccc(OC)c3OC)c(O)c(=O)c2c1 INCHI=InChI=1S/C18H16O6/c1-21-10-7-8-13-12(9-10)15(19)16(20)18(24-13)11-5-4-6-14(22-2)17(11)23-3/h4-9,20H,1-3H3 INCHIAUX=JXSYQDXUXXSGDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115499 SCANS=13065 53.48457 2877.0 57.86068 2396.0 64.082748 2604.0 73.945953 2801.0 74.320091 3128.0 84.870163 2661.0 90.976601 3020.0 92.371803 3047.0 103.053551 2674.0 104.276047 3265.0 105.069504 3087.0 108.852058 2555.0 135.080734 6554.0 228.096329 3094.0 326.230438 2627.0 336.059692 17612.0 351.08371 3908985.0 369.094177 11227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115500 PEPMASS=278.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-cycloheptylcarboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCCCCC2)cc1OC INCHI=InChI=1S/C16H23NO3/c1-19-14-10-9-12(11-15(14)20-2)16(18)17-13-7-5-3-4-6-8-13/h9-11,13H,3-8H2,1-2H3,(H,17,18) INCHIAUX=QWRGDZULOKUGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115500 SCANS=13066 53.039108 188111.0 55.05471 7172821.0 57.677601 38346.0 64.002037 39292.0 65.03904 65892.0 66.741096 55930.0 68.025932 57744.0 69.070251 2123030.0 79.054527 788955.0 81.033661 224667.0 81.070084 102392.0 92.02562 66819.0 94.041367 396764.0 95.048927 257384.0 96.056824 514919.0 97.101143 3342362.0 103.401047 46929.0 107.049019 2530175.0 107.057327 83036.0 108.056824 2229552.0 109.028252 1189262.0 109.064697 1236732.0 122.03611 206238.0 123.044022 205307.0 124.051826 43286212.0 125.059669 395285.0 126.030884 95340.0 136.203415 54068.0 139.075241 64826652.0 151.038895 283643.0 155.069901 164888.0 164.070297 1149826.0 165.054398 10381467.0 167.057648 778478.0 182.080978 12761196.0 278.174591 60168944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115501 PEPMASS=300.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-cycloheptylcarboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCCCCC2)cc1OC INCHI=InChI=1S/C16H23NO3/c1-19-14-10-9-12(11-15(14)20-2)16(18)17-13-7-5-3-4-6-8-13/h9-11,13H,3-8H2,1-2H3,(H,17,18) INCHIAUX=QWRGDZULOKUGPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115501 SCANS=13067 136.221222 2628.0 137.096283 2959.0 176.964462 2153.0 207.696762 14304.0 300.156311 180596.0 303.221771 2633.0 318.165894 9307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115502 PEPMASS=352.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Palmatine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115502 SCANS=13068 57.785149 3319.0 71.054207 4045.0 78.226669 3639.0 102.303528 3703.0 116.038292 4547.0 235.099167 17985.0 250.085785 36585.0 263.09436 56106.0 264.071777 8312.0 264.101624 184026.0 265.074066 20028.0 276.101318 39286.0 278.080872 244738.0 279.088623 129019.0 279.125305 53380.0 280.094971 6114.0 290.081451 17571.0 290.115509 5207.0 291.089294 57759.0 292.096497 1080388.0 293.070831 8526.0 293.104156 240724.0 294.112061 1824562.0 304.096436 194170.0 305.104645 63157.0 306.076599 73969.0 306.11322 11190.0 307.083191 120064.0 307.120422 121174.0 308.127655 2544042.0 309.097961 4303.0 315.777679 4296.0 318.074982 15139.0 319.083954 5509.0 320.090729 813257.0 320.128357 975589.0 321.098969 434211.0 321.131622 19439.0 322.106934 1518833.0 323.114807 235274.0 334.106812 266354.0 336.122528 4538798.0 337.130066 455023.0 352.15387 6385502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115503 PEPMASS=352.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Palmatine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2 INCHI=InChI=1S/C21H22NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,9-12H,7-8H2,1-4H3/q+1 INCHIAUX=QUCQEUCGKKTEBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115503 SCANS=13069 50.100079 2882.0 59.031479 3383.0 82.397774 4129.0 92.378593 3220.0 148.380096 3412.0 235.098206 14669.0 250.085144 26077.0 263.093903 37727.0 264.072479 5036.0 264.101257 115876.0 265.075134 5478.0 266.11615 4251.0 276.101318 25576.0 278.080811 135564.0 278.110413 5444.0 279.088226 81989.0 279.124695 28050.0 290.08078 13235.0 291.088562 39616.0 292.096344 704372.0 293.103973 173111.0 293.142242 6131.0 294.111786 1181549.0 304.0961 118487.0 305.104736 36560.0 306.075867 53317.0 307.082428 68331.0 307.119659 70673.0 308.12738 1674036.0 318.077332 20960.0 319.083252 6255.0 320.090149 515807.0 320.127747 603064.0 321.098511 278460.0 322.106659 1012137.0 323.114319 179172.0 334.106506 166532.0 336.122223 2962678.0 337.129913 286379.0 352.153595 4353875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115504 PEPMASS=392.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)carbonylamino]phenyl}-N-(6-methyl(2-pyridyl))carboxam ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)n2)cc1OC INCHI=InChI=1S/C22H21N3O4/c1-14-7-6-10-20(23-14)25-22(27)16-8-4-5-9-17(16)24-21(26)15-11-12-18(28-2)19(13-15)29-3/h4-13H,1-3H3,(H,24,26)(H,23,25,27) INCHIAUX=AOMRFBUBFPUMQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115504 SCANS=13070 62.189362 2961.0 65.039062 32359.0 66.046822 21703.0 68.997452 21863.0 77.038857 5839.0 77.898163 3125.0 79.018188 4352.0 79.054489 103233.0 81.033661 6785.0 81.070091 19023.0 82.041512 5540.0 84.02906 3126.0 90.033768 27793.0 91.054199 4966.0 92.025864 4815.0 92.049561 42467.0 92.379066 3937.0 94.041267 54933.0 95.049248 15531.0 98.036049 16117.0 98.689293 3408.0 105.033562 7872.0 107.049133 11395.0 109.02845 40363.0 109.076027 2424332.0 110.059914 79821.0 111.007492 16114.0 120.044357 13316.0 121.028168 17559.0 122.036118 79644.0 126.031067 53921.0 137.023773 3652.0 137.059311 5821.0 141.054733 17379.0 146.02359 1258237.0 149.023117 3745.0 154.025726 12139.0 155.070068 100475.0 164.034088 19291.0 165.05452 3775856.0 210.102798 8056.0 240.063278 15029.0 241.065384 11858.0 249.062363 3651.0 255.113098 4469.0 265.096771 141414.0 268.059906 7734.0 269.066437 13216.0 273.123779 4417.0 284.091278 1742211.0 358.115143 7551.0 374.149231 381593.0 390.619995 3908.0 392.162567 106269.0 579.783325 3623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115505 PEPMASS=414.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)carbonylamino]phenyl}-N-(6-methyl(2-pyridyl))carboxam ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)n2)cc1OC INCHI=InChI=1S/C22H21N3O4/c1-14-7-6-10-20(23-14)25-22(27)16-8-4-5-9-17(16)24-21(26)15-11-12-18(28-2)19(13-15)29-3/h4-13H,1-3H3,(H,24,26)(H,23,25,27) INCHIAUX=AOMRFBUBFPUMQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115505 SCANS=13071 61.63908 2245.0 62.88065 2633.0 65.038948 4451.0 65.171951 2515.0 65.352509 2544.0 66.607071 2311.0 79.054367 14491.0 80.057747 6702.0 81.069847 3297.0 92.049553 12797.0 92.386711 3510.0 92.39299 3216.0 96.301613 2355.0 110.059807 28381.0 131.057922 124733.0 158.090027 2765.0 200.052032 3235.0 210.101059 20211.0 222.192612 2662.0 228.059494 9243.0 229.058929 3082.0 242.078201 52207.0 243.081787 92641.0 244.084534 69854.0 245.087051 34081.0 255.112244 17326.0 288.338226 2798.0 306.072845 21543.0 310.150391 4965.0 394.142181 4453.0 396.146423 57152.0 414.141907 2555040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115506 PEPMASS=390.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)carbonylamino]phenyl}-N-(6-methyl(2-pyridyl))carboxam ide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)n2)cc1OC INCHI=InChI=1S/C22H21N3O4/c1-14-7-6-10-20(23-14)25-22(27)16-8-4-5-9-17(16)24-21(26)15-11-12-18(28-2)19(13-15)29-3/h4-13H,1-3H3,(H,24,26)(H,23,25,27) INCHIAUX=AOMRFBUBFPUMQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115506 SCANS=13072 54.779652 2464.0 66.0345 128468.0 71.542892 2683.0 91.030273 9586.0 107.061447 1975038.0 118.67765 3353.0 192.9543 2433.0 235.461197 2642.0 253.038452 12995.0 390.145935 280380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115507 PEPMASS=410.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208302 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(C)C2NCC(C)CC2O)ccc2c1CC1C2CC=C2CC(O)CCC21C INCHI=InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17+,19-,22-,24+,25+,26?,27-/m0/s1 INCHIAUX=MALFODICFSIXPO-FYZYQZKBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115507 SCANS=13073 54.034531 5360.0 55.05468 129970.0 56.049969 134204.0 57.033871 40575.0 57.070339 393537.0 58.029079 8167.0 58.06559 363531.0 65.038979 76544.0 67.054626 981885.0 68.049873 180168.0 69.033768 31462.0 69.05764 104627.0 69.070183 136513.0 70.065582 107449.0 71.049438 9880.0 72.044632 37189.0 79.054466 361849.0 80.049683 73790.0 81.057907 65066.0 81.070137 259161.0 82.065338 294772.0 82.413658 7112.0 83.049507 92798.0 83.07309 13091.0 83.085747 37302.0 84.080994 11881016.0 85.064972 1527461.0 85.069572 21348.0 86.060081 4967.0 91.054321 512717.0 93.069962 321102.0 94.065163 43589.0 95.049316 6897.0 95.073311 55027.0 95.085564 213224.0 96.080772 301728.0 97.064796 27161.0 97.10141 23276.0 98.089607 9643.0 98.096489 190850.0 99.080597 12816.0 100.07579 68255.0 102.083931 9962.0 102.091217 184595.0 103.054291 13286.0 105.069817 891810.0 107.085457 455735.0 107.093803 12569.0 109.064934 21142.0 109.088364 30523.0 109.101059 96580.0 110.096298 11701.0 113.083237 8129.0 113.09623 25236.0 114.091331 3973836.0 115.053917 57112.0 116.061958 51271.0 117.069809 201780.0 118.077713 9340.0 118.432068 5665.0 119.085457 305695.0 121.101097 125665.0 122.096321 31419.0 123.080116 20851.0 124.11203 1526062.0 125.095886 40756.0 128.061996 62612.0 129.069824 255309.0 130.077881 62006.0 131.08548 2062845.0 132.092606 5880.0 133.101105 2456152.0 135.116776 11972.0 137.095642 9595.0 141.069809 95909.0 142.077621 389421.0 142.122589 405280.0 143.085434 507175.0 144.093155 44309.0 145.101089 791883.0 147.116592 111346.0 151.11203 57214.0 152.062073 6401.0 153.069809 29759.0 154.07756 87473.0 155.085312 265579.0 156.093292 254875.0 157.101089 3269681.0 159.116714 1723610.0 161.096207 30539.0 161.131699 22365.0 163.111877 9837.0 165.069778 31449.0 166.07756 10884.0 167.08577 70778.0 168.09317 119409.0 169.100983 994591.0 170.108734 49108.0 171.116653 3132712.0 173.095535 57671.0 173.132156 45303.0 175.112946 19324.0 178.077911 11258.0 179.085144 71731.0 180.092758 45764.0 181.100845 233346.0 182.108536 91314.0 183.116623 870740.0 184.125244 72858.0 185.132111 109827.0 191.084396 12242.0 192.093262 50260.0 193.100983 177055.0 194.109177 40701.0 195.116547 287666.0 196.124741 65473.0 197.132385 292646.0 198.125122 8763.0 199.112915 5921.0 199.148499 20613.0 201.127716 7497.0 205.100067 43497.0 206.10881 88960.0 207.11673 278726.0 208.123688 54010.0 209.131851 173140.0 210.139572 10903.0 211.112701 8136.0 211.147705 293892.0 213.046677 9949.0 219.116074 70332.0 220.124313 117438.0 221.132278 327860.0 222.139893 73095.0 223.146805 52254.0 224.155807 6802.0 225.163239 12332.0 227.143204 10099.0 233.132065 158551.0 234.140564 56811.0 235.147552 285720.0 236.155792 62747.0 237.162674 63313.0 245.132751 11195.0 247.147293 162038.0 248.155594 126617.0 249.163406 114886.0 251.050156 6045.0 251.179169 29327.0 259.147552 9566.0 261.163208 31254.0 262.170929 292977.0 263.179016 9527.0 265.157501 25380.0 266.165192 7025.0 267.174438 7287.0 273.16507 7037.0 275.178711 7757.0 277.194305 432106.0 280.182312 97421.0 281.189117 125522.0 286.170837 10112.0 295.205078 6792715.0 301.195251 11063.0 307.204956 8632.0 309.219971 21423.0 319.203705 63757.0 320.210022 28780.0 321.219696 8460.0 333.220276 58758.0 348.232422 9067.0 362.247009 43687.0 363.254395 25284.0 375.266663 45786.0 376.26181 28925.0 377.270721 27076.0 392.293915 706304.0 410.304535 17266568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115508 PEPMASS=392.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208302 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(C)C2NCC(C)CC2O)ccc2c1CC1C2CC=C2CC(O)CCC21C INCHI=InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17+,19-,22-,24+,25+,26?,27-/m0/s1 INCHIAUX=MALFODICFSIXPO-FYZYQZKBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115508 SCANS=13074 55.05463 5428.0 56.049881 3360.0 57.070271 2945.0 58.065498 4487.0 65.590912 2587.0 67.054512 13910.0 79.054413 12596.0 81.070229 3804.0 82.065353 17077.0 84.081039 364101.0 87.09993 2457.0 91.054138 17579.0 92.387543 2812.0 93.069923 2600.0 95.073036 3747.0 95.085312 8973.0 96.080643 3982.0 98.096336 16062.0 105.070213 20332.0 107.085747 20540.0 117.069923 2810.0 119.085876 3511.0 121.10128 2921.0 124.112061 101949.0 129.07048 8722.0 131.085648 47809.0 133.101227 50191.0 136.22789 2949.0 142.077728 11096.0 143.08548 16129.0 145.100555 19820.0 155.085632 12560.0 156.093445 5803.0 157.101242 75621.0 159.116959 32944.0 169.101059 33692.0 171.116867 73628.0 181.101395 5775.0 182.108994 5922.0 183.117081 17374.0 193.101089 5627.0 195.116638 4264.0 197.132416 5392.0 206.108536 3296.0 207.116531 4186.0 211.148178 24678.0 213.367462 4190.0 220.124588 3359.0 221.133133 4197.0 233.133423 3808.0 235.148544 3331.0 262.17041 5047.0 277.194824 13414.0 281.189209 26084.0 295.205322 191465.0 319.207428 3247.0 333.218414 3039.0 337.358093 2777.0 362.247101 11435.0 363.256256 5333.0 375.267365 10990.0 377.270325 5670.0 392.294403 761598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115509 PEPMASS=336.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=berberine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115509 SCANS=13075 53.064152 5005.0 93.607841 4679.0 112.409798 4462.0 112.794861 5705.0 115.85627 4460.0 123.693817 4698.0 234.090973 9404.0 248.071396 7768.0 249.078064 19832.0 250.0867 16421.0 251.095551 8360.0 257.067657 8446.0 262.085022 44744.0 263.061371 9670.0 263.093506 205593.0 264.100952 71399.0 266.080688 5871.0 274.085754 27867.0 275.094879 25609.0 276.067566 10105.0 276.101715 78765.0 277.073029 107821.0 278.080627 3217312.0 279.087433 25848.0 289.074188 9955.0 290.079803 53039.0 290.808838 7522.0 291.088379 342047.0 292.096252 9002766.0 293.39447 6232.0 303.087128 9694.0 304.096191 2783570.0 305.068298 10498.0 305.104034 53951.0 306.075378 3487015.0 307.083069 772993.0 312.907806 5312.0 318.075439 1079170.0 318.615784 7486.0 319.085175 5442.0 320.091003 11916560.0 321.098724 1794542.0 321.576569 7140.0 334.104858 5055.0 334.531464 10820.0 336.122192 15499922.0 337.723053 9848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115510 PEPMASS=336.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=berberine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2 INCHI=InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 INCHIAUX=YBHILYKTIRIUTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115510 SCANS=13076 53.578949 3585.0 61.794708 3551.0 66.743637 3975.0 77.833069 3897.0 104.288857 3771.0 153.441635 4065.0 168.02301 3808.0 183.273682 4336.0 262.086365 4128.0 263.093201 49752.0 264.10141 6866.0 275.094574 14577.0 276.101471 23488.0 277.07428 6591.0 278.080658 821353.0 279.087128 5188.0 290.079681 6453.0 291.088531 131430.0 292.096283 4580435.0 293.106415 4972.0 293.39325 4753.0 303.085693 4216.0 304.096161 1174851.0 305.10434 37778.0 306.075348 1835856.0 307.083221 330390.0 318.075287 198934.0 318.616943 5299.0 320.091034 5931455.0 321.098785 1830952.0 321.571991 4548.0 334.533478 7848.0 336.122253 8676427.0 337.720154 9817.0 633.792603 4456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115511 PEPMASS=229.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-nitrophenyl 4-pyridyl ketone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccncc1)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C12H8N2O3/c15-12(9-4-6-13-7-5-9)10-2-1-3-11(8-10)14(16)17/h1-8H INCHIAUX=NRWQXMJAOUMLEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115511 SCANS=13077 66.400864 38744.0 78.679848 40568.0 79.04171 974749.0 79.046478 54838.0 80.049759 156740.0 99.84684 37597.0 104.277634 37585.0 107.036499 612816.0 111.031357 2998188.0 117.057098 217830.0 128.061859 229131.0 130.064957 621121.0 131.072937 200136.0 136.015762 45660.0 142.065231 49241.0 143.072815 3236568.0 150.019135 78395.0 154.064941 18081026.0 155.072662 1223537.0 158.059692 250761.0 159.067474 473184.0 161.047363 157877.0 170.05986 764261.0 171.067688 2481666.0 182.059875 10450305.0 183.067581 2910718.0 183.095901 54665.0 186.054733 836279.0 187.062485 787778.0 198.055176 54931.0 199.062531 1916715.0 201.06514 61927.0 212.064545 43688.0 215.057404 79310040.0 217.061737 360312.0 228.159698 52585.0 229.06041 75800824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115512 PEPMASS=280.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-ethyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C18H17NO2/c1-2-14-17(20)15-10-6-7-11-16(15)19(18(14)21)12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3 INCHIAUX=NSKGFFNVFNDKBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115512 SCANS=13078 55.325039 3174.0 58.915531 3122.0 65.038963 143441.0 66.590401 3341.0 66.735992 3363.0 78.944901 2684.0 81.481689 2699.0 82.390343 4002.0 91.054337 6229536.0 92.370392 3428.0 95.623627 3208.0 99.187767 3175.0 108.777634 3450.0 128.141022 2613.0 132.080521 5657.0 146.05983 3662.0 188.069763 22780.0 202.085693 30482.0 267.069458 3007.0 280.132782 1756850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115513 PEPMASS=278.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-ethyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C18H17NO2/c1-2-14-17(20)15-10-6-7-11-16(15)19(18(14)21)12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3 INCHIAUX=NSKGFFNVFNDKBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115513 SCANS=13079 66.746353 2713.0 105.226837 2312.0 172.040649 235412.0 186.056274 146661.0 187.063461 3261.0 208.658768 8023.0 219.054199 3268.0 250.089279 2809.0 278.118896 1651823.0 288.760956 2938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115514 PEPMASS=302.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-ethyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C18H17NO2/c1-2-14-17(20)15-10-6-7-11-16(15)19(18(14)21)12-13-8-4-3-5-9-13/h3-11,20H,2,12H2,1H3 INCHIAUX=NSKGFFNVFNDKBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115514 SCANS=13080 72.748772 2190.0 73.300293 2353.0 79.830673 2197.0 79.994949 2139.0 104.266029 2134.0 185.370224 2169.0 245.150986 2332.0 297.101624 2387.0 302.114563 678619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115515 PEPMASS=295.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H,4H,5H-benzo[b]1,4-dioxocan-8-yl)-3-phenylprop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc2c(c1)OCCCCO2 INCHI=InChI=1S/C19H18O3/c20-17(10-8-15-6-2-1-3-7-15)16-9-11-18-19(14-16)22-13-5-4-12-21-18/h1-3,6-11,14H,4-5,12-13H2/b10-8+ INCHIAUX=ODJXPHWGRAPWOE-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115515 SCANS=13081 51.023701 13641.0 52.691471 2915.0 53.039101 29003.0 54.51865 2433.0 55.05471 21729.0 66.457161 2946.0 71.029633 4406.0 77.038696 7948.0 90.977013 4486.0 91.054459 4972.0 92.377243 3350.0 95.049263 18320.0 96.16983 2649.0 102.046303 6846.0 103.054253 1782888.0 104.287613 3123.0 105.033401 32229.0 106.036919 14115.0 121.063988 3399.0 131.049225 2960021.0 136.208328 3424.0 137.023224 46078.0 144.081207 7085.0 149.023224 13412.0 162.58403 2958.0 163.038895 13710.0 167.085556 15828.0 177.070328 4716.0 181.064026 3795.0 191.069565 17438.0 195.081009 12230.0 223.074677 14607.0 295.13208 1668024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115516 PEPMASS=317.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H,4H,5H-benzo[b]1,4-dioxocan-8-yl)-3-phenylprop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc2c(c1)OCCCCO2 INCHI=InChI=1S/C19H18O3/c20-17(10-8-15-6-2-1-3-7-15)16-9-11-18-19(14-16)22-13-5-4-12-21-18/h1-3,6-11,14H,4-5,12-13H2/b10-8+ INCHIAUX=ODJXPHWGRAPWOE-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115516 SCANS=13082 53.615051 2056.0 56.965271 4533.0 57.912121 2178.0 82.40831 2834.0 84.959717 2602.0 92.387993 3247.0 104.297203 2646.0 105.813606 2292.0 118.666473 3487.0 120.797882 2699.0 120.925407 2344.0 127.493347 2461.0 127.726051 2497.0 160.703217 2989.0 165.069962 13304.0 193.065079 2484.0 201.146835 2423.0 273.980804 99922.0 301.974945 15726.0 316.999512 145068.0 317.11441 635115.0 335.12738 3784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115517 PEPMASS=271.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)(2Z)-3-(1-ethylpyrazol-4-yl)prop-2-en-1-on e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C=CC(=O)c2ccc3c(c2)OCO3)cn1 INCHI=InChI=1S/C15H14N2O3/c1-2-17-9-11(8-16-17)3-5-13(18)12-4-6-14-15(7-12)20-10-19-14/h3-9H,2,10H2,1H3/b5-3- INCHIAUX=OOUVECZLSBXWSZ-HYXAFXHYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115517 SCANS=13083 51.023571 3869.0 53.002789 16329.0 53.039169 2686.0 55.018421 17277.0 56.050011 4308.0 63.042049 2823.0 64.037231 2962.0 65.039062 84732.0 66.034286 31673.0 67.018578 3875.0 67.054871 3524.0 68.050003 4555.0 68.997528 44982.0 79.356972 2758.0 80.049973 6938.0 80.369751 2906.0 81.045036 13664.0 84.959824 5776.0 91.054337 7171.0 92.049591 5069.0 92.391167 3494.0 93.04496 531201.0 94.065163 33214.0 95.012863 38880.0 97.075989 7103.0 103.054459 5749.0 103.522079 2713.0 104.037308 2614.0 104.049271 3327.0 107.060944 10775.0 111.055344 15807.0 111.903229 2856.0 115.05452 4369.0 117.033623 3883.0 119.060516 58756.0 121.039772 856131.0 121.076118 508823.0 125.023323 15390.0 125.071007 6011.0 128.061676 3710.0 130.065353 14045.0 131.050003 5814.0 131.059647 24807.0 132.044159 5399.0 136.23291 3725.0 139.038971 12192.0 143.060684 43207.0 143.072906 4571.0 147.043915 20326.0 149.023499 960488.0 149.07106 1492765.0 154.064835 3484.0 156.068542 3041.0 157.076218 18926.0 157.998856 3289.0 158.060181 3737.0 159.043533 2955.0 161.046875 5091.0 170.059891 5346.0 171.041534 5281.0 171.055725 93497.0 171.091522 18940.0 172.076035 5299.0 174.031509 3225.0 174.054504 17956.0 175.039093 39812.0 184.06189 3352.0 185.070282 12508.0 185.108093 4980.0 187.063019 2951.0 198.054901 25028.0 199.086731 18644.0 200.058121 15615.0 201.066147 138047.0 208.672501 2789.0 212.059555 4332.0 213.065201 6741.0 213.102036 16164.0 214.075989 3167.0 220.680939 3813.0 229.097488 64168.0 241.096756 5035.0 243.03862 2884.0 243.048248 3322.0 243.076263 51193.0 271.107697 2368914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115518 PEPMASS=271.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)-6-methylchromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H11ClO2/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-11/h2-9H,1H3 INCHIAUX=ZMRCCOUBQBXXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115518 SCANS=13084 51.023491 5946.0 53.039101 6543.0 55.01833 15800.0 64.174652 3628.0 65.038971 246334.0 67.018204 120320.0 67.054688 54010.0 68.997482 139325.0 69.001518 6700.0 69.033958 4898.0 74.096863 5355.0 75.023643 5453.0 77.039001 7935.0 79.054512 501570.0 84.95961 5410.0 91.054359 1448068.0 92.368973 3917.0 95.049187 44586.0 102.046227 110609.0 103.054367 9266.0 107.04908 598391.0 109.06472 248667.0 109.072884 8649.0 111.135757 4494.0 115.054062 20099.0 119.04937 40919.0 119.06044 59102.0 123.024162 40326.0 125.015213 9661.0 125.059982 53479.0 129.046051 4134.0 131.04924 8151.0 135.044006 1975500.0 135.080154 56332.0 136.008102 3973.0 137.015213 858250.0 138.994476 226718.0 139.006302 8608.0 147.044846 5250.0 149.015518 17489.0 152.061813 7034.0 153.054565 588622.0 162.9944 1339100.0 165.069839 229923.0 165.082596 4059.0 166.077621 23507.0 168.09465 5652.0 176.062836 7400.0 178.077881 50401.0 179.08522 170069.0 180.093323 307447.0 181.004837 7040.0 189.069016 34262.0 190.077637 53447.0 191.085159 185531.0 191.105347 6551.0 192.093216 220421.0 193.064468 8615.0 197.076019 9012.0 199.031113 16359.0 200.039536 7565.0 201.046234 5359.0 207.080276 51806.0 208.088013 289802.0 212.038696 81049.0 215.026001 5459.0 215.062057 155462.0 215.085785 6198.0 221.061661 4747.0 225.045685 18594.0 228.033173 70198.0 229.042007 19330.0 235.07373 13762.0 236.082108 66855.0 243.058136 14322.0 256.026733 32669.0 269.03598 19319.0 269.870972 4226.0 269.904327 8497.0 270.042603 34478.0 271.051544 17978614.0 272.20813 8729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115519 PEPMASS=271.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)-6-methylchromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H11ClO2/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-11/h2-9H,1H3 INCHIAUX=ZMRCCOUBQBXXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115519 SCANS=13085 51.022861 2908.0 55.01823 3211.0 56.717899 3214.0 65.038902 37819.0 67.018089 33421.0 67.054459 5355.0 68.997398 21383.0 79.054359 60022.0 91.054207 218906.0 95.048737 3901.0 102.046356 11398.0 107.048912 104338.0 109.064774 45216.0 115.054314 3964.0 119.060181 6637.0 135.043732 505383.0 137.01503 169659.0 138.994354 42135.0 153.054276 113291.0 162.994064 266400.0 165.069778 40963.0 174.638962 3223.0 178.07753 5914.0 179.085098 37685.0 180.092926 81948.0 189.069214 6191.0 190.077225 7033.0 191.084839 35368.0 192.092865 69372.0 200.038879 4881.0 207.080444 17027.0 208.087814 69319.0 212.03775 19065.0 215.0616 45360.0 225.044724 5543.0 228.032822 15316.0 229.041061 4340.0 236.082535 18289.0 256.026947 4941.0 269.034851 3968.0 269.896027 3915.0 270.042847 13485.0 271.051178 8118553.0 272.220215 3793.0 295.044342 3434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115520 PEPMASS=293.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)-6-methylchromen-4-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H11ClO2/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-11/h2-9H,1H3 INCHIAUX=ZMRCCOUBQBXXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115520 SCANS=13086 82.389343 2325.0 84.960068 10170.0 92.36644 2319.0 93.730492 2539.0 104.272621 2607.0 117.240623 1981.0 141.403214 2221.0 145.98584 2203.0 147.618851 2187.0 158.926453 3055.0 176.938599 4093.0 183.037689 2335.0 232.927078 3875.0 250.937424 3539.0 293.033173 62989.0 293.138763 2422.0 293.174133 3421.0 293.208527 13182.0 311.045776 2881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115521 PEPMASS=306.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(hydroxyimino)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadecan-14-o l CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4CC(=NO)CCC43C)C1CCC2O INCHI=InChI=1S/C19H31NO2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21-22H,3-11H2,1-2H3/b20-13+ INCHIAUX=VHLNMRCAXRWHOK-DEDYPNTBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115521 SCANS=13087 51.389439 33012.0 53.038731 42680.0 55.05476 540430.0 56.04998 505472.0 57.03397 174551.0 57.057758 354418.0 57.070431 83957.0 58.06559 63776.0 60.001759 37644.0 60.044922 243669.0 65.039169 93920.0 67.054626 2078150.0 68.049812 169850.0 69.070267 957814.0 70.061302 71904.0 70.065514 1689402.0 71.049553 86928.0 71.073158 58265.0 72.044769 1690072.0 73.959061 46513.0 74.060387 80693.0 75.080643 36701.0 79.054512 3208107.0 80.049683 91202.0 81.058128 721310.0 81.07016 8023360.0 82.065422 493939.0 82.403221 43136.0 83.049362 373942.0 83.085854 690221.0 84.081146 176818.0 85.064934 238820.0 86.060242 2511373.0 91.054413 2265065.0 91.060928 85859.0 92.381393 43564.0 93.07 5670260.0 94.065063 345558.0 95.049278 71204.0 95.085617 5378509.0 96.080872 6633803.0 97.064774 863659.0 97.088577 405005.0 97.101173 232866.0 98.060043 98840.0 98.096428 240597.0 99.080391 49687.0 100.07563 421139.0 103.053879 53238.0 104.294342 41350.0 105.069893 4373988.0 107.085487 5865980.0 108.080643 698997.0 109.064651 228962.0 109.088387 57747.0 109.101173 2389577.0 110.096451 304794.0 111.080856 438887.0 112.075523 239320.0 114.0914 2676206.0 116.107117 97095.0 117.069794 824598.0 118.66198 55221.0 119.085472 4137442.0 121.06485 50694.0 121.101128 3405490.0 122.096413 347626.0 123.08007 349707.0 123.104286 218924.0 123.116707 520141.0 124.111839 162623.0 125.095627 48662.0 126.091179 223045.0 128.106857 78434.0 129.069366 324668.0 131.085541 2461110.0 133.101105 4270847.0 134.097336 44057.0 135.11676 2709532.0 136.112015 471355.0 137.095917 271428.0 137.132126 93051.0 138.127289 170873.0 140.106949 406008.0 143.085251 696963.0 144.093857 90934.0 145.10112 4218043.0 146.109711 48751.0 147.11676 3722370.0 148.111755 66714.0 149.095779 86644.0 149.132446 881292.0 151.112137 74600.0 152.107361 52914.0 154.122131 60574.0 155.085373 68832.0 156.09436 49373.0 157.101151 908406.0 159.116745 4442380.0 160.110168 44143.0 160.124298 52422.0 161.13237 3178835.0 162.128159 57187.0 163.111221 260899.0 163.148163 282110.0 165.127716 74958.0 166.122696 42702.0 169.101242 81119.0 171.116669 1181158.0 172.124664 77349.0 173.132385 3177702.0 174.127258 159232.0 175.147903 1211579.0 176.143845 40933.0 177.126953 222566.0 183.116974 155209.0 185.132446 1362804.0 187.147934 1225387.0 189.127625 63691.0 189.163452 900798.0 191.142609 213071.0 194.153 65670.0 197.13298 278378.0 199.148056 1779159.0 200.15567 94924.0 201.163483 1667242.0 201.18367 89362.0 202.155991 49340.0 203.144257 47053.0 203.179962 91962.0 205.158646 42141.0 211.146713 54294.0 213.163818 1447271.0 214.17305 68449.0 215.179153 1538776.0 216.175568 53995.0 217.157867 150351.0 217.195084 69160.0 227.179245 348376.0 229.194992 905210.0 231.175232 140176.0 233.190979 48494.0 239.179688 155232.0 242.190887 52995.0 243.210541 77594.0 255.210526 2500251.0 256.206268 55457.0 257.189423 229254.0 260.199463 190354.0 270.21994 183574.0 273.220001 282868.0 274.215973 960269.0 288.231812 1071276.0 289.239532 1246984.0 306.242218 114036368.0 307.632202 59340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115522 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,5-dimethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-13(21-2)12(9-10)17-16(19)15(18)11-5-3-4-6-14(11)22-17/h3-9,19H,1-2H3 INCHIAUX=XKHRVIACZOQQNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115522 SCANS=13088 51.023548 5032.0 53.039181 18325.0 53.54055 2892.0 55.018501 3981.0 65.039093 32354.0 77.039093 4599.0 79.054604 124432.0 81.033524 3928.0 81.070107 17206.0 91.054604 59999.0 92.025711 3962.0 92.081787 3078.0 92.386574 4885.0 93.034042 5854.0 94.041573 4856.0 95.049423 40941.0 98.036346 4240.0 105.033562 324628.0 107.049263 1426960.0 108.057266 6675.0 109.065033 98480.0 109.07309 6911.0 111.04422 5215.0 118.664436 3644.0 121.028526 743784.0 121.064789 31656.0 122.036171 7130.0 123.044144 329210.0 123.080269 13116.0 125.060188 17007.0 129.070129 8472.0 131.048859 3715.0 133.028442 75220.0 134.036606 7872.0 135.044159 19247.0 135.055023 5038.0 136.051682 28863.0 136.222076 4764.0 137.05986 991306.0 138.067673 623552.0 139.075745 12542.0 141.069992 22386.0 151.039032 39295.0 151.075546 49066.0 151.62442 3624.0 152.062378 6661.0 153.018326 6491.0 153.069931 20921.0 155.085617 15965.0 157.064835 36769.0 163.039291 19948.0 164.047104 73102.0 165.055023 198538.0 165.069962 26308.0 168.041397 17410.0 168.057037 38059.0 169.06485 23195.0 181.065048 38878.0 183.080261 27900.0 184.051712 6921.0 185.059753 195384.0 187.039856 8108.0 190.026093 16988.0 195.043335 7489.0 195.080017 8081.0 196.052246 88486.0 197.05986 104068.0 200.08287 21516.0 208.033722 32558.0 208.055634 9582.0 209.060379 8107.0 211.075485 278614.0 212.046692 8236.0 213.054733 396523.0 223.039581 33779.0 224.046997 55740.0 225.054764 34721.0 227.07019 59765.0 228.0784 17403.0 239.070175 336708.0 240.078003 22787.0 241.049515 587268.0 243.101288 53635.0 251.03334 6268.0 252.042267 36043.0 253.050232 7492.0 255.065002 228245.0 256.072998 213346.0 266.997986 5405.0 267.065155 971186.0 269.044434 2164133.0 270.089996 4513.0 271.096893 6018.0 283.058899 15272.0 284.067719 476501.0 299.091187 4905320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115523 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,5-dimethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-13(21-2)12(9-10)17-16(19)15(18)11-5-3-4-6-14(11)22-17/h3-9,19H,1-2H3 INCHIAUX=XKHRVIACZOQQNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115523 SCANS=13089 70.131882 2519.0 71.323708 2540.0 72.300392 3097.0 72.470421 2628.0 79.176018 3086.0 95.086014 2991.0 104.300232 3149.0 157.99086 3437.0 162.680832 3133.0 177.228409 3113.0 213.563446 3268.0 213.920486 2728.0 217.365204 2806.0 230.224457 2751.0 301.324249 3916.0 306.049713 28590.0 310.916107 2941.0 319.58609 3835.0 321.073303 5351416.0 322.568451 4366.0 339.083832 24693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115524 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,5-dimethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-13(21-2)12(9-10)17-16(19)15(18)11-5-3-4-6-14(11)22-17/h3-9,19H,1-2H3 INCHIAUX=XKHRVIACZOQQNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115524 SCANS=13090 53.03907 30239.0 65.038963 14169.0 73.959297 3105.0 75.321404 3078.0 77.038811 3469.0 78.027473 3586.0 79.054497 68273.0 81.070084 3290.0 91.054497 31295.0 92.389023 3047.0 95.04911 16540.0 105.03344 163751.0 106.149727 2921.0 107.049042 772425.0 108.056938 5424.0 109.064651 55521.0 113.170219 2939.0 121.028313 391700.0 121.065002 19002.0 122.035797 4317.0 123.043907 188416.0 125.059479 4206.0 133.028442 42579.0 134.035873 4615.0 135.044022 5696.0 136.051575 16221.0 137.059616 556208.0 138.067398 352941.0 141.069427 15650.0 149.059235 4562.0 151.039032 18082.0 151.075226 22891.0 152.061432 5633.0 153.017883 4820.0 153.069977 16608.0 155.084915 4658.0 157.064713 18231.0 163.038727 7391.0 164.046219 44637.0 165.054871 111069.0 165.069962 15999.0 168.041946 6836.0 168.056824 19521.0 169.064957 3715.0 181.064651 19266.0 182.071899 4747.0 183.080276 15894.0 185.059479 106295.0 190.02594 15762.0 195.080856 5698.0 196.05162 45888.0 197.059357 45137.0 200.082291 6551.0 208.036209 17094.0 209.059464 5160.0 209.837326 6851.0 210.066574 3588.0 211.075043 148667.0 212.047104 3534.0 212.083206 5185.0 212.204086 3333.0 213.054367 222972.0 215.103424 3187.0 223.038635 13298.0 224.046509 25390.0 225.054565 15284.0 227.070175 25992.0 228.077591 7049.0 239.069656 203220.0 240.077423 7344.0 241.048965 322329.0 243.101562 31678.0 252.041321 15017.0 253.049744 4129.0 255.064728 137152.0 255.095062 5096.0 256.072388 131581.0 267.064636 552356.0 269.043945 1276923.0 284.067291 282038.0 284.10318 5681.0 299.090698 2838375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115525 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,5-dimethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-10-7-8-13(21-2)12(9-10)17-16(19)15(18)11-5-3-4-6-14(11)22-17/h3-9,19H,1-2H3 INCHIAUX=XKHRVIACZOQQNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115525 SCANS=13091 65.678833 2093.0 66.748177 2402.0 126.101501 2385.0 189.490829 2533.0 228.119904 2239.0 251.068863 5604.0 301.932068 2843.0 321.072662 745847.0 339.085693 2715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115526 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Catharanthine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 INCHI=InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13?,19?,21-/m0/s1 INCHIAUX=CMKFQVZJOWHHDV-BPLLPPDFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115526 SCANS=13092 50.015629 9695.0 51.02356 10046.0 53.039001 16329.0 55.018391 20753.0 56.05014 9372.0 63.0909 8338.0 65.039062 17936.0 66.747093 9296.0 71.172409 9938.0 73.959373 8323.0 74.016129 8027.0 77.038528 92306.0 78.046509 14277.0 79.054367 168237.0 81.033691 93004.0 81.070068 14067.0 81.462646 8559.0 91.054291 3320307.0 93.069923 15709040.0 93.304367 9404.0 95.049118 347550.0 102.046654 10802.0 103.0541 218816.0 105.033836 15721.0 105.044647 80726.0 105.069633 253267.0 106.065643 10837.0 107.182053 10208.0 115.054329 106138.0 117.056992 29642.0 117.069763 444885.0 118.065331 35011.0 119.085213 44396.0 121.101013 11823.0 122.096779 10083.0 123.080254 102621.0 128.04953 59913.0 129.058273 13157.0 129.069534 57189.0 130.065079 245259.0 131.073456 16050.0 131.08548 62043.0 132.080307 14042.0 133.064667 2147761.0 136.112274 18772.0 137.059647 50180.0 142.065369 54997.0 143.073013 432879.0 143.084381 16090.0 143.631393 18434.0 144.080612 46086532.0 144.531616 36593.0 145.064774 61912.0 146.059845 20545.0 146.096024 104558.0 154.065659 15992.0 155.059677 50527.0 155.073105 18723.0 156.08078 188854.0 159.081528 29546.0 165.09079 2417441.0 167.072617 20468.0 168.080139 183510.0 169.084091 135432.0 170.059601 35171.0 170.085693 53416.0 170.097046 64196.0 171.092133 50627.0 173.107071 4241104.0 180.080597 54923.0 182.059509 9615.0 183.067932 18987.0 184.075806 13202.0 188.06897 16526.0 194.05957 16530.0 194.09581 48474.0 196.074493 19965.0 197.078262 41639.0 198.090759 15189.0 204.08017 137031.0 205.088074 81988.0 206.096985 85930.0 208.075089 12927.0 212.070999 34063.0 214.088058 11396.0 217.087616 21741.0 218.095596 199940.0 219.103912 530043.0 220.11171 148217.0 228.102371 15939.0 229.105118 54128.0 230.108429 67808.0 231.10376 14899.0 232.075592 10456.0 232.112106 47500.0 233.083206 11376.0 233.118851 143251.0 234.127274 299619.0 235.135376 42913.0 235.677444 12406.0 238.086517 19558.0 246.092331 10288.0 246.127243 14088.0 247.097977 34532.0 248.10788 32219.0 248.142761 505736.0 249.150055 51326.0 258.127258 19147.0 260.14151 12221.0 261.114624 18288.0 264.100891 37030.0 276.138336 77020.0 277.169678 59197.0 279.125336 14628.0 280.132385 17872.0 287.147583 9329.0 305.164124 103446.0 308.163483 68642.0 320.05365 8796.0 337.190063 16200412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115527 PEPMASS=354.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroglaucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3 INCHIAUX=RZUHGAKUNBFQJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115527 SCANS=13093 77.205063 4852.0 80.491478 5509.0 138.788849 4792.0 154.917572 4716.0 166.568054 5588.0 192.32222 4853.0 192.456055 5361.0 196.712402 5646.0 208.111389 5187.0 209.10498 7486.0 209.124832 10073.0 210.090714 8135.0 221.084351 7120.0 222.091431 47321.0 223.098495 6058.0 224.107361 11657.0 225.07962 5779.0 225.110428 7383.0 233.08287 25871.0 234.091293 9680.0 235.098068 27213.0 236.072098 8988.0 236.10611 63820.0 237.078049 8827.0 237.111603 47674.0 238.085663 47017.0 238.120392 5548.0 239.092819 6002.0 239.126282 5457.0 240.101303 10465.0 247.099243 9101.0 248.071686 9758.0 248.105621 23155.0 249.07814 86289.0 249.113068 38979.0 250.059067 8056.0 250.086411 171937.0 250.116592 22137.0 251.093079 90134.0 252.070511 10659.0 252.10112 240124.0 253.108047 84970.0 261.077057 10385.0 262.086365 32697.0 262.118286 8122.0 263.093781 149710.0 263.125641 8031.0 264.101471 219769.0 265.109192 1487129.0 266.081146 822363.0 266.114075 89122.0 267.088776 30668.0 267.121307 81827.0 268.096405 69442.0 268.130402 34060.0 276.06723 7292.0 276.100159 25051.0 277.072388 45095.0 277.107971 42579.0 278.080597 192825.0 278.115692 126557.0 279.08847 104508.0 279.123993 231612.0 280.067505 14153.0 280.096191 729037.0 280.130585 276981.0 281.102081 1106239.0 282.112152 24857.0 290.08136 9475.0 290.113495 7145.0 291.088409 95409.0 291.12323 11180.0 292.059692 11064.0 292.095306 121579.0 292.132324 8622.0 293.103912 1259580.0 294.075317 147330.0 294.111908 164054.0 295.083038 112222.0 295.118408 820358.0 296.091125 103513.0 296.126312 773820.0 305.068726 6198.0 306.074982 39132.0 306.110535 59516.0 307.081879 34402.0 307.1185 106876.0 308.090576 343625.0 308.126923 856727.0 309.064056 25751.0 309.098358 421508.0 309.133514 29632.0 310.106079 179012.0 310.140808 98555.0 311.113647 42574.0 311.146515 48361.0 322.070984 6664.0 322.107269 85940.0 322.144623 9471.0 323.072784 11569.0 323.111786 143801.0 323.151428 332796.0 324.122681 5013735.0 325.093567 11211.0 326.140533 44489.0 338.097961 78881.0 338.141724 76934.0 339.145416 3237759.0 354.170502 6851576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115528 PEPMASS=353.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroglaucine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3 INCHIAUX=RZUHGAKUNBFQJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115528 SCANS=13094 58.39238 3057.0 92.369583 3402.0 109.723022 2895.0 118.648521 3499.0 134.839325 3193.0 207.696503 2968.0 224.106247 12317.0 233.083344 4017.0 234.090912 14167.0 235.099457 12045.0 236.107574 32802.0 237.11438 13043.0 238.122345 15806.0 247.098755 4989.0 248.07045 2967.0 248.106567 16687.0 249.07872 5330.0 249.114288 19469.0 250.085983 16959.0 250.122391 13863.0 251.067307 5931.0 251.093689 62678.0 251.124435 5880.0 252.1017 73643.0 261.114471 4358.0 262.085205 27474.0 263.093079 26491.0 264.069702 10045.0 264.101471 159626.0 265.076385 12799.0 265.109253 92802.0 266.117371 136204.0 267.126221 40384.0 275.09494 4799.0 276.101624 20790.0 277.076538 5279.0 277.109558 83386.0 278.081512 22729.0 278.116516 130196.0 278.152466 4142.0 279.089203 45020.0 279.12442 289989.0 280.096497 1223494.0 281.105469 5153.0 290.080017 13285.0 291.088348 19768.0 291.123627 6543.0 292.096497 168546.0 292.13031 8884.0 293.10437 48973.0 294.112091 444538.0 295.120056 361878.0 304.093872 5441.0 305.105194 44954.0 306.112122 79185.0 307.119659 409178.0 308.091095 102281.0 308.128693 37856.0 309.1008 5879.0 309.135681 167244.0 310.113708 4688.0 310.143463 108511.0 322.06955 4266.0 322.106628 165394.0 323.114685 177949.0 337.130737 23148.0 338.138275 950014.0 353.161713 2416272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115529 PEPMASS=373.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3-dimethyl-11-(4-prop-2-ynyloxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f ]benzo[b]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 INCHI=InChI=1S/C24H24N2O2/c1-4-13-28-17-11-9-16(10-12-17)23-22-20(14-24(2,3)15-21(22)27)25-18-7-5-6-8-19(18)26-23/h1,5-12,23,25-26H,13-15H2,2-3H3 INCHIAUX=WNRDSZGUJVKHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115529 SCANS=13095 55.052139 3080.0 55.054619 33026.0 65.039047 5539.0 69.034111 3379.0 81.069817 13734.0 82.401947 5001.0 83.049301 535315.0 91.054192 7740.0 92.049553 18486.0 95.955238 3193.0 104.291344 4177.0 107.059837 3265.0 109.065193 5507.0 115.054367 7783.0 116.04911 5294.0 117.070137 7631.0 119.060417 27086.0 121.612877 3868.0 128.062607 7103.0 129.069855 15760.0 130.06488 35272.0 131.060226 25345.0 132.067886 140944.0 133.075775 289041.0 143.060501 5646.0 144.057007 3685.0 145.06459 16831.0 145.076294 7377.0 151.124176 4189.0 152.061707 4506.0 155.060349 5586.0 155.085068 5547.0 156.067947 18411.0 157.075806 682709.0 158.08313 34886.0 159.055344 5324.0 159.077942 7271.0 159.091461 115103.0 159.105286 5459.0 165.069748 14552.0 171.092758 7499.0 172.061615 3923.0 172.098877 6963.0 173.072067 5051.0 173.10701 202027.0 175.085922 18994.0 179.085327 4815.0 183.092117 18708.0 184.086761 6325.0 185.070602 2038408.0 186.07811 4494.0 187.12175 4908.0 195.092041 4174.0 197.107666 33910.0 198.102921 4240.0 199.087067 19055.0 199.123322 67041.0 202.09874 16156.0 204.07988 3601.0 205.757446 4231.0 208.099472 28073.0 211.086365 56673.0 213.100906 4512.0 213.138565 30464.0 215.117676 97354.0 221.107803 4083.0 223.122925 129037.0 223.146973 7014.0 224.106689 8075.0 225.10173 125648.0 234.089752 7133.0 235.087738 23347.0 236.094116 12936.0 237.101212 4923.0 241.13295 8405666.0 242.112091 4498.0 242.136536 20891.0 245.108826 3960.0 249.10173 77581.0 250.109344 22815.0 261.101074 12841.0 274.119385 5708.0 275.120697 4799.0 277.09671 126253.0 277.129974 10046.0 278.104889 7812.0 287.153992 4126.0 289.171112 8061.0 291.149384 18695.0 301.131927 6219.0 302.116974 7800.0 305.164185 17856.0 315.150604 4713.0 317.164581 5773.0 319.142731 37719.0 333.158112 49214.0 334.165009 7005.0 356.167725 4915.0 373.189972 659849.0 375.97876 3680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115530 PEPMASS=395.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3-dimethyl-11-(4-prop-2-ynyloxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f ]benzo[b]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 INCHI=InChI=1S/C24H24N2O2/c1-4-13-28-17-11-9-16(10-12-17)23-22-20(14-24(2,3)15-21(22)27)25-18-7-5-6-8-19(18)26-23/h1,5-12,23,25-26H,13-15H2,2-3H3 INCHIAUX=WNRDSZGUJVKHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115530 SCANS=13096 73.963493 3541.0 84.960052 2502.0 92.388168 3184.0 116.84446 2586.0 130.190079 2854.0 157.993423 4074.0 185.070633 5618.0 191.03299 4184.0 230.701752 2738.0 241.132339 14897.0 254.596436 3377.0 263.115234 23068.0 332.054047 3459.0 355.140656 77323.0 356.151855 4862.0 361.633972 3160.0 395.172058 2169204.0 397.217682 3248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115531 PEPMASS=371.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3-dimethyl-11-(4-prop-2-ynyloxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f ]benzo[b]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 INCHI=InChI=1S/C24H24N2O2/c1-4-13-28-17-11-9-16(10-12-17)23-22-20(14-24(2,3)15-21(22)27)25-18-7-5-6-8-19(18)26-23/h1,5-12,23,25-26H,13-15H2,2-3H3 INCHIAUX=WNRDSZGUJVKHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115531 SCANS=13097 51.291649 2565.0 76.142273 2815.0 78.266617 2644.0 78.918678 6075.0 82.431587 2593.0 90.500168 3091.0 91.82225 2611.0 93.034531 428465.0 100.840088 3778.0 108.021599 4363.0 117.037888 3255.0 117.045593 24871.0 117.929176 3079.0 118.701347 2861.0 119.050293 70563.0 121.029572 54747.0 123.04538 22393.0 124.50119 2835.0 130.042419 6580.0 130.052826 6400.0 131.050278 169135.0 131.061584 178036.0 141.046524 3520.0 145.02948 5606.0 145.040833 19315.0 155.061615 7114.0 157.040741 3888.0 157.077423 20517.0 158.036041 3151.0 159.045197 15066.0 162.043655 15500.0 163.051575 3845.0 168.962509 3210.0 171.092712 5864.0 181.077621 11513.0 183.056473 23655.0 183.079727 4079.0 193.077606 34326.0 195.093033 3191.0 197.108673 193639.0 199.077026 5690.0 201.072891 5847.0 201.092484 82795.0 209.072632 4419.0 211.088272 124423.0 211.123749 5675.0 216.990463 6679.0 221.072388 3185.0 221.109207 4436.0 223.087906 235549.0 226.111679 50746.0 233.072205 5861.0 235.088211 4008.0 239.119385 1536623.0 240.103851 4146.0 247.088226 39568.0 248.098145 3462.0 258.079895 4237.0 261.067169 5419.0 266.985992 11561.0 274.075043 4681.0 275.04895 6348.0 275.083038 196810.0 284.095917 68400.0 286.992157 3116.0 289.136719 6422.0 297.105377 3355.0 298.111816 35934.0 299.119263 600638.0 313.135681 47897.0 314.143677 46558.0 315.150726 35745.0 316.134491 13195.0 317.129333 34691.0 327.150146 6175.0 331.145294 89182.0 332.153595 127570.0 333.162445 12018.0 346.08429 5051.0 346.131989 118296.0 353.166565 64570.0 371.17688 905075.0 373.635468 3321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115532 PEPMASS=407.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3-dimethyl-11-(4-prop-2-ynyloxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[1,2-f ]benzo[b]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 INCHI=InChI=1S/C24H24N2O2/c1-4-13-28-17-11-9-16(10-12-17)23-22-20(14-24(2,3)15-21(22)27)25-18-7-5-6-8-19(18)26-23/h1,5-12,23,25-26H,13-15H2,2-3H3 INCHIAUX=WNRDSZGUJVKHGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115532 SCANS=13098 65.003021 2453.0 73.830116 2187.0 77.159851 2246.0 82.426453 3471.0 85.788467 2258.0 92.407249 2588.0 93.034363 8754.0 100.815643 2127.0 142.743805 2146.0 158.026657 2454.0 211.088028 2628.0 239.119431 30004.0 299.119995 15909.0 342.979797 2717.0 371.177399 47904.0 406.978851 2790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115533 PEPMASS=425.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl thiophene-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC(=O)c3cccs3)cc2)c(OC)c1OC INCHI=InChI=1S/C23H20O6S/c1-26-19-13-9-16(21(27-2)22(19)28-3)8-12-18(24)15-6-10-17(11-7-15)29-23(25)20-5-4-14-30-20/h4-14H,1-3H3/b12-8+ INCHIAUX=WCUWYJGOMIXYIU-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115533 SCANS=13099 55.652222 3332.0 57.987659 6761.0 71.185287 3366.0 72.335579 3261.0 82.99527 19253.0 90.976677 5216.0 94.032822 3305.0 98.989937 72150.0 107.04937 4928.0 110.686417 4270.0 110.989906 8196491.0 121.028183 7976.0 129.000351 15567.0 129.070358 5216.0 134.035568 6102.0 135.043671 5263.0 138.108887 3625.0 147.045227 3978.0 151.03952 4450.0 152.047562 4725.0 154.062134 13929.0 162.066498 4066.0 163.038651 38280.0 165.017899 40482.0 167.070236 27460.0 169.085739 93037.0 173.042603 4715.0 177.054367 13811.0 178.063248 7385.0 191.033722 77453.0 193.217087 3473.0 195.064835 90643.0 206.057831 31641.0 210.892807 4389.0 217.030807 26434.0 221.080673 129064.0 231.010788 531530.0 257.026306 400096.0 271.096039 13598.0 293.966583 3750.0 383.093933 572389.0 393.077881 7451.0 425.104553 1273379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115534 PEPMASS=447.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl thiophene-2-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC(=O)c3cccs3)cc2)c(OC)c1OC INCHI=InChI=1S/C23H20O6S/c1-26-19-13-9-16(21(27-2)22(19)28-3)8-12-18(24)15-6-10-17(11-7-15)29-23(25)20-5-4-14-30-20/h4-14H,1-3H3/b12-8+ INCHIAUX=WCUWYJGOMIXYIU-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115534 SCANS=13100 66.737633 3453.0 67.839767 3167.0 73.948303 3907.0 78.155563 2869.0 87.321449 3001.0 98.840736 3296.0 110.989922 1087272.0 201.052399 6407.0 251.071136 14033.0 253.086456 17494.0 266.946686 3573.0 267.06427 5821.0 281.079987 7594.0 282.08786 7513.0 283.096771 25549.0 297.111786 148481.0 297.150208 4763.0 305.077728 215241.0 349.053436 4512.0 378.056152 12546.0 385.01416 7575.0 386.02243 20603.0 393.078369 515214.0 400.033783 5542.0 401.043915 4521.0 402.05069 6185.0 415.060425 422313.0 417.075836 1471956.0 432.063934 13800.0 433.069977 19954.0 447.086548 4821888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115535 PEPMASS=423.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]phenyl thiophene-2-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC(=O)c3cccs3)cc2)c(OC)c1OC INCHI=InChI=1S/C23H20O6S/c1-26-19-13-9-16(21(27-2)22(19)28-3)8-12-18(24)15-6-10-17(11-7-15)29-23(25)20-5-4-14-30-20/h4-14H,1-3H3/b12-8+ INCHIAUX=WCUWYJGOMIXYIU-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115535 SCANS=13101 52.364182 2239.0 68.997704 11016.0 73.959671 2525.0 76.525932 2440.0 82.404968 3126.0 82.995712 18907.0 92.383812 2627.0 95.013802 11396.0 98.001228 2706.0 103.872253 2291.0 123.008957 66047.0 124.560837 2421.0 126.985313 4045.0 132.021729 4549.0 135.045212 15721.0 145.030182 2537.0 146.01944 3507.0 148.01683 32799.0 149.062363 2882.0 150.197601 2490.0 150.986069 28294.0 161.024475 12007.0 163.040115 56236.0 177.00148 3602.0 177.786148 2449.0 201.002136 20312.0 203.017227 27936.0 204.996735 60886.0 218.003937 32944.0 278.041504 5161.0 281.027649 12088.0 293.030304 9246.0 294.03598 21755.0 297.0224 3106.0 333.024139 4677.0 334.029175 5520.0 347.039795 4833.0 361.016296 3758.0 362.02655 27897.0 363.03302 10600.0 365.05069 5789.0 377.050629 3352.0 378.016113 2968.0 393.044403 16212.0 407.056122 3531.0 408.066711 16411.0 423.091125 489879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115536 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3,4-trimethoxybenzaldehyde CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)c(OC)c1OC INCHI=InChI=1S/C10H12O4/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-6H,1-3H3 INCHIAUX=UCTUXUGXIFRVGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115536 SCANS=13102 53.039101 5145.0 56.96508 3948.0 62.58567 2335.0 65.03894 17090.0 66.046738 12005.0 67.054611 10634.0 69.03421 2841.0 78.0466 53551.0 79.054512 50601.0 80.06237 29490.0 81.069992 14040.0 83.049133 4765.0 90.046478 6366.0 91.054314 6325.0 92.388847 4080.0 93.033546 27831.0 94.041313 11710.0 95.049179 44442.0 95.085487 2496.0 96.057373 20878.0 97.064697 3837.0 105.033363 55217.0 106.041283 104418.0 107.049057 93056.0 108.056847 47665.0 109.028267 13539.0 109.064621 47203.0 111.043999 74643.0 121.028328 18485.0 122.036102 24574.0 123.043907 360726.0 124.05175 80947.0 125.059448 46831.0 126.067383 32203.0 133.027954 5673.0 134.036072 133417.0 135.043915 131728.0 135.055771 4029.0 136.051468 15592.0 137.059814 13491.0 138.067413 643699.0 139.038849 173425.0 139.075073 75101.0 149.022827 27196.0 151.038788 79560.0 152.0466 173787.0 152.058838 4721.0 153.054596 43726.0 154.062241 488417.0 155.06987 3509.0 163.039352 23712.0 164.046432 39085.0 165.018005 6399.0 165.054337 13543.0 167.034195 130822.0 167.070053 471218.0 167.407333 3121.0 169.085693 426075.0 173.978409 3156.0 181.049011 18815.0 182.057236 146305.0 195.06456 16985.0 197.080582 870941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115537 PEPMASS=471.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-methoxy-1-phenyl-2-(piperidylmethyl)indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CN2CCCCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C24H27BrN2O3/c1-3-30-24(28)23-18-14-22(29-2)19(25)15-20(18)27(17-10-6-4-7-11-17)21(23)16-26-12-8-5-9-13-26/h4,6-7,10-11,14-15H,3,5,8-9,12-13,16H2,1-2H3 INCHIAUX=GJRRRDXWEYQUCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115537 SCANS=13103 56.58926 4789.0 63.857498 5643.0 73.946877 5687.0 83.531868 4871.0 84.08091 11369.0 131.048645 7354.0 146.073273 6531.0 166.064743 6873.0 178.064819 6453.0 190.065933 30804.0 191.072327 168538.0 192.080429 275368.0 194.060516 21152.0 203.073822 11249.0 204.08049 266154.0 205.088638 59033.0 206.058945 11472.0 206.094666 46842.0 208.075195 22428.0 209.085342 6555.0 218.059265 63219.0 218.097 35164.0 219.067596 293937.0 220.075302 2633336.0 222.053238 36739.0 223.098099 33523.0 232.074936 34389.0 233.081604 51629.0 233.167694 6911.0 234.090881 11912646.0 235.062897 194402.0 235.098511 1970541.0 236.070053 190478.0 237.077774 23123.0 244.982361 21173.0 246.054626 62735.0 246.08844 7904.0 247.100067 11505.0 248.070541 142416.0 248.106415 333898.0 249.079529 8924.0 250.049377 235156.0 250.085419 148197.0 251.092682 25954.0 261.077789 658783.0 262.086243 44708.0 262.12204 97192.0 263.057068 264886.0 263.093353 198622.0 263.129181 45530.0 264.064972 1033740.0 265.071381 39245.0 268.982513 159034.0 269.991028 89176.0 270.999725 41545.0 272.976349 104691.0 274.085175 23168.0 278.080566 4911257.0 279.088318 2985982.0 281.989929 44968.0 292.095612 108940.0 296.938538 8657.0 296.977875 305835.0 297.985413 957179.0 298.993042 178125.0 299.029755 5502.0 300.976776 6368.0 306.112427 8061.0 307.11969 358344.0 312.000885 1781286.0 313.00882 540687.0 313.977448 6162.0 314.01886 49087.0 324.97229 417492.0 325.980652 12247.0 326.987915 236188.0 327.955933 11177.0 327.996857 6708.0 338.667084 6333.0 338.988281 25312.0 339.995911 1157273.0 341.973663 159073.0 342.011658 636972.0 342.048828 9153.0 342.983887 28405.0 355.990204 33511.0 356.997772 227974.0 358.006683 217459.0 371.013275 8508.0 386.03775 13248571.0 388.035583 83000.0 425.084229 30745.0 471.126617 1049590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115538 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1OC INCHI=InChI=1S/C17H14O4/c1-19-16-8-12-13(18)9-14(11-6-4-3-5-7-11)21-15(12)10-17(16)20-2/h3-10H,1-2H3 INCHIAUX=XZRIVAKQBKTLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115538 SCANS=13104 68.997437 86097.0 69.001373 4353.0 73.95549 3923.0 82.401321 4072.0 84.960083 4044.0 97.064957 4194.0 102.046249 7405.0 103.054283 21961.0 105.033493 57142.0 108.020767 18779.0 109.065514 4075.0 120.020859 16096.0 121.028587 13891.0 123.0439 6076.0 125.059311 5548.0 129.033066 88629.0 130.01442 3360.0 137.023376 16503.0 138.031143 7432.0 147.043869 198291.0 149.023499 17239.0 153.054733 5816.0 153.069046 4703.0 163.039139 7207.0 165.069717 19349.0 166.079468 4661.0 167.087402 3682.0 181.049393 52240.0 181.06485 10557.0 183.08049 5723.0 191.033493 107487.0 191.051544 5571.0 194.072952 26413.0 195.080948 13766.0 196.088501 3642.0 197.059677 18883.0 209.058472 4191.0 210.067291 174562.0 211.07515 42441.0 212.082809 4575.0 221.059921 32829.0 222.068039 31936.0 223.074554 38806.0 224.082809 15236.0 225.054504 14813.0 227.105881 8079.0 236.946747 7105.0 237.054108 17825.0 238.062302 17413.0 239.069717 2439757.0 240.077759 22155.0 249.054764 19892.0 250.061401 14922.0 251.069473 116274.0 253.04895 416477.0 254.056747 645329.0 255.101074 4455.0 259.963959 4524.0 265.049713 38615.0 267.064636 4813521.0 268.072266 857462.0 277.051147 3826.0 283.095825 7533390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115539 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1OC INCHI=InChI=1S/C17H14O4/c1-19-16-8-12-13(18)9-14(11-6-4-3-5-7-11)21-15(12)10-17(16)20-2/h3-10H,1-2H3 INCHIAUX=XZRIVAKQBKTLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115539 SCANS=13105 51.112999 2482.0 58.031071 2209.0 63.26199 2190.0 69.273903 1977.0 69.709839 1930.0 70.451347 2370.0 82.391518 2650.0 84.959579 3110.0 123.495209 2146.0 176.562363 2398.0 189.440247 2683.0 210.010178 2266.0 232.628006 2094.0 305.077515 385914.0 323.088135 10262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115540 PEPMASS=344.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-{2-[4-(tert-butyl)phenoxy]ethylthio}purine-6-ylamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C17H21N5OS/c1-17(2,3)11-4-6-12(7-5-11)23-8-9-24-16-21-13-14(18)19-10-20-15(13)22-16/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22) INCHIAUX=MCZWMZDYSBMODD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115540 SCANS=13106 57.070301 122635.0 58.995419 15094.0 59.99062 27237.0 69.070107 3416.0 79.054451 7069.0 81.044968 5324.0 82.040024 5904.0 84.733261 3384.0 84.985641 24197.0 87.001404 5662.0 91.054176 70651.0 93.069687 44627.0 94.039597 3678.0 103.054047 5415.0 105.069794 60986.0 107.035477 4397.0 107.04908 4040.0 107.085136 20616.0 108.042877 80878.0 108.055397 19975.0 109.050568 16836.0 109.064201 22398.0 111.996246 19220.0 116.636322 3131.0 119.034653 4157.0 119.085052 4405.0 121.0504 4712.0 121.064583 65156.0 121.100822 18890.0 125.004623 5384.0 125.016068 8064.0 131.085541 12364.0 133.050629 7296.0 135.053665 18283.0 135.066193 16044.0 135.080124 44195.0 136.061554 115051.0 136.073166 7365.0 139.00705 217781.0 140.014755 77630.0 140.027054 22421.0 141.022934 13048.0 148.061493 5400.0 148.992218 4387.0 150.011917 21770.0 150.077194 96728.0 151.006836 15704.0 152.027573 113879.0 153.022903 4969.0 159.11676 4477.0 160.061859 23210.0 161.069229 54362.0 161.107346 5653.0 162.077087 16553.0 166.018005 1767909.0 167.025665 2027232.0 167.03833 121648.0 168.033569 761367.0 169.017563 11992.0 170.037643 29519.0 177.022705 306402.0 177.127258 5212.0 183.468002 3590.0 194.04921 2742613.0 195.033112 120370.0 207.044479 60571.0 207.064651 4927.0 220.622665 4087.0 223.551727 3738.0 259.250702 3419.0 259.679688 3793.0 260.059875 37612.0 288.090668 108642.0 316.121277 12133.0 344.153198 4012197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115541 PEPMASS=342.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-{2-[4-(tert-butyl)phenoxy]ethylthio}purine-6-ylamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C17H21N5OS/c1-17(2,3)11-4-6-12(7-5-11)23-8-9-24-16-21-13-14(18)19-10-20-15(13)22-16/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22) INCHIAUX=MCZWMZDYSBMODD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115541 SCANS=13107 56.37936 2495.0 56.979851 12525.0 57.975101 26021.0 65.013939 25736.0 82.402527 3151.0 104.294128 3229.0 107.03582 17828.0 118.660767 3541.0 133.053543 7325.0 133.06543 152109.0 134.04686 140577.0 134.058472 4443.0 136.214966 4727.0 139.008057 3178.0 148.062012 3701.0 149.096725 3086836.0 149.937988 3363.0 158.046387 3936.0 165.009567 20878.0 165.024109 17643.0 166.018829 701736.0 185.410995 3790.0 192.034607 1323701.0 342.139008 317476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115542 PEPMASS=366.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-{2-[4-(tert-butyl)phenoxy]ethylthio}purine-6-ylamine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C17H21N5OS/c1-17(2,3)11-4-6-12(7-5-11)23-8-9-24-16-21-13-14(18)19-10-20-15(13)22-16/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22) INCHIAUX=MCZWMZDYSBMODD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115542 SCANS=13108 63.990799 2863.0 92.371964 3602.0 157.959091 3320.0 189.007736 24415.0 212.321976 3434.0 215.699127 2775.0 279.817261 2817.0 338.105713 2907.0 364.314087 4147.0 366.135101 3372175.0 368.017212 2646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115543 PEPMASS=378.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-{2-[4-(tert-butyl)phenoxy]ethylthio}purine-6-ylamine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C17H21N5OS/c1-17(2,3)11-4-6-12(7-5-11)23-8-9-24-16-21-13-14(18)19-10-20-15(13)22-16/h4-7,10H,8-9H2,1-3H3,(H3,18,19,20,21,22) INCHIAUX=MCZWMZDYSBMODD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115543 SCANS=13109 55.167141 2762.0 56.627918 1935.0 67.491867 2159.0 77.426857 2516.0 89.693787 2342.0 92.391586 2913.0 99.143593 2426.0 123.670532 2259.0 126.948753 2165.0 133.065872 10330.0 134.047226 11548.0 146.960922 3731.0 149.097107 323348.0 149.840271 2588.0 166.019043 58068.0 166.033539 2772.0 174.957535 4108.0 192.014755 4418.0 192.034821 129852.0 207.405548 2327.0 215.478119 2607.0 243.686966 2638.0 342.138947 156942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115544 PEPMASS=394.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(diethylamino)ethyl][4-hydroxy-2-oxo-1-benzyl(3-hydroquinolyl)]carboxamid e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCN=C(O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C23H27N3O3/c1-3-25(4-2)15-14-24-22(28)20-21(27)18-12-8-9-13-19(18)26(23(20)29)16-17-10-6-5-7-11-17/h5-13,27H,3-4,14-16H2,1-2H3,(H,24,28) INCHIAUX=MOHICZWCIHQMGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115544 SCANS=13110 52.324051 2255.0 65.039017 11443.0 72.081192 14377.0 73.952751 2745.0 74.096931 3632.0 91.054367 593221.0 100.112099 114215.0 105.070351 2869.0 109.708138 2545.0 117.138519 34037.0 127.800621 2306.0 138.335938 2321.0 166.048462 2628.0 170.373306 2316.0 208.075394 2934.0 230.068329 5885.0 250.891815 2736.0 277.096497 6079.0 296.094299 5040.0 301.25827 2594.0 321.122986 146230.0 339.640289 2588.0 372.20401 3118.0 394.212128 302280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115545 PEPMASS=386.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CO)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3 INCHIAUX=FRSRMZNTUGSNRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115545 SCANS=13111 53.43829 4381.0 69.300667 5009.0 75.044121 8266.0 75.611954 5147.0 91.449387 5397.0 104.283958 5237.0 139.701233 4904.0 152.787842 4700.0 154.991028 4961.0 157.976273 6228.0 165.070023 10971.0 166.077667 7937.0 167.08551 7186.0 177.557236 4895.0 178.077911 24791.0 179.085098 35976.0 181.064331 8130.0 181.100616 40989.0 188.083344 22333.0 189.070679 25413.0 190.077591 18999.0 191.084808 95401.0 192.092896 23777.0 193.063782 6933.0 193.100677 39876.0 194.072891 28174.0 195.079987 46898.0 195.117294 6256.0 196.08812 30510.0 197.09523 7508.0 202.077988 25558.0 203.08519 70561.0 204.092865 24264.0 205.064438 36309.0 205.101166 58235.0 206.071884 47780.0 206.107193 7271.0 207.080231 165880.0 208.088028 156629.0 209.060913 15065.0 209.095657 330335.0 211.075317 6706.0 211.111252 65003.0 215.086487 11243.0 216.093445 8172.0 217.065125 20017.0 217.099884 21749.0 218.07196 48274.0 219.079926 192586.0 220.08815 228447.0 220.124039 6811.0 221.058395 21784.0 221.069855 7187.0 221.095657 203231.0 222.06813 40640.0 222.102798 58264.0 223.074997 92771.0 223.111191 221182.0 224.082962 220794.0 225.090073 41686.0 229.086761 5249.0 230.073135 10367.0 231.080185 104339.0 232.088333 100117.0 233.058899 32069.0 233.095825 244054.0 233.122055 9093.0 234.066422 34216.0 234.103836 116550.0 234.127121 8988.0 235.074844 221159.0 235.111053 158511.0 236.082672 455341.0 237.09053 555705.0 237.126404 48835.0 238.098404 96084.0 239.106018 388350.0 245.096741 34878.0 246.065735 19366.0 246.101089 23960.0 247.074371 130504.0 247.100159 86897.0 248.082611 486424.0 248.11232 19793.0 249.090424 419173.0 250.065811 17250.0 250.09819 432609.0 251.106079 1259698.0 252.047989 9675.0 252.077667 232686.0 252.113098 54075.0 253.085861 43191.0 253.121811 79932.0 254.09343 46104.0 254.130646 20193.0 255.100433 31750.0 259.075378 19789.0 260.080994 19349.0 260.107483 8858.0 261.089661 183966.0 261.11499 22685.0 262.063354 10294.0 262.097626 117364.0 262.123322 64168.0 263.070435 82888.0 263.105865 866876.0 264.077637 242376.0 264.11377 191933.0 264.14505 4980.0 265.085632 184449.0 265.121674 298527.0 266.093445 120058.0 266.127258 17614.0 267.101013 1370615.0 268.107635 34345.0 269.084167 9987.0 269.116241 67755.0 273.090851 24582.0 274.095886 19531.0 275.06842 20850.0 275.10318 60895.0 276.077026 80713.0 276.11145 62071.0 277.085449 329143.0 277.120758 68491.0 278.091003 258924.0 278.120422 46122.0 279.100952 3830078.0 280.072418 64929.0 280.108765 109470.0 281.080566 74068.0 281.116699 273226.0 282.124298 1004797.0 283.09787 36772.0 283.128876 8525.0 288.102478 7422.0 289.080658 9940.0 289.111115 25178.0 290.091858 22592.0 290.119904 132040.0 291.100616 1511768.0 292.071747 22749.0 292.108246 231306.0 292.136078 62277.0 293.116241 1019609.0 294.124023 1685938.0 295.095856 2426203.0 296.103424 57559.0 296.140167 25829.0 297.112244 66412.0 298.118225 22867.0 304.098511 31398.0 304.132782 29183.0 305.110901 28201.0 305.142426 191025.0 306.123688 1164626.0 307.095001 1019871.0 307.127594 68190.0 308.139893 965457.0 308.182098 12472.0 309.11142 454583.0 309.147949 80457.0 310.118805 1871566.0 311.126831 41251.0 312.134277 29889.0 313.142975 22781.0 318.112305 24766.0 319.119995 10310.0 320.12738 216781.0 321.137787 124520.0 322.114685 329961.0 323.113892 52297.0 324.133911 133107.0 325.142578 3872270.0 327.160156 7429.0 334.142303 45516.0 336.12146 38912.0 336.158936 462497.0 337.141785 1454560.0 338.137878 153770.0 339.158203 448388.0 350.139496 34519.0 351.157532 8789.0 352.153778 150355.0 353.16098 146362.0 355.153412 27256.0 356.184845 49394.0 368.184845 11657793.0 370.023682 5736.0 386.195129 3870114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115546 PEPMASS=368.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-3-yl)methanol CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CO)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C22H27NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-10,16,24H,6-8,11H2,1-5H3 INCHIAUX=FRSRMZNTUGSNRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115546 SCANS=13112 56.73336 3821.0 64.7742 4442.0 66.739487 6132.0 73.947647 4864.0 75.044296 5821.0 82.394096 4641.0 96.917053 4090.0 128.775391 5206.0 167.684219 4162.0 178.077698 5903.0 179.084641 17944.0 181.100266 16578.0 185.252502 4284.0 188.082718 9766.0 189.069092 5308.0 190.076965 9255.0 191.084946 38599.0 192.093323 9966.0 193.100708 19465.0 194.070862 4586.0 195.079254 9206.0 196.088516 7833.0 202.076981 7171.0 203.085022 23932.0 205.064896 8679.0 205.100342 29532.0 206.071869 17947.0 207.080093 55450.0 208.087967 51797.0 209.095596 148187.0 210.06842 4901.0 210.104919 5007.0 211.111023 28489.0 217.099976 8031.0 218.071838 18514.0 219.079971 90040.0 220.088074 89219.0 221.058838 8084.0 221.095337 79112.0 222.067429 19996.0 222.103729 22318.0 223.074448 27040.0 223.111404 94222.0 224.082657 70605.0 225.090805 22182.0 231.079712 41027.0 232.088043 39377.0 233.057755 9202.0 233.095917 127710.0 234.067001 23354.0 234.103455 51699.0 234.127243 6312.0 235.074768 100098.0 235.112228 68322.0 236.082428 202326.0 237.090576 243199.0 237.126358 22453.0 238.062531 7687.0 238.097702 26726.0 239.106232 164789.0 245.095261 7720.0 246.06691 5146.0 246.09787 6863.0 247.074127 67072.0 247.099762 59551.0 248.082474 245672.0 248.109512 10338.0 249.060089 9517.0 249.090256 180818.0 250.065643 7852.0 250.098145 232039.0 251.105988 589279.0 252.077393 99529.0 252.113113 30420.0 253.085037 23543.0 253.121994 40149.0 254.093231 30137.0 254.129013 6674.0 259.074341 5220.0 260.081665 8304.0 261.090271 91184.0 261.115479 15867.0 262.066528 5047.0 262.095032 47379.0 262.125092 53307.0 263.070007 41806.0 263.105652 446318.0 264.077026 106073.0 264.113342 101499.0 265.08548 90517.0 265.121429 176671.0 266.092926 53724.0 266.125427 8487.0 267.100922 614355.0 268.108734 9566.0 269.11557 33877.0 275.06781 7431.0 275.102936 49926.0 276.077087 33984.0 276.104889 31924.0 277.085083 152201.0 277.118591 41154.0 278.089813 119866.0 278.119659 36548.0 279.10083 1974733.0 280.071564 28010.0 280.108765 68729.0 281.08017 47152.0 281.116455 139018.0 282.124146 503117.0 288.097809 6963.0 289.109589 8064.0 290.092163 13208.0 290.118561 104086.0 291.100372 838816.0 292.071564 9759.0 292.103333 153514.0 292.136292 40509.0 293.085358 13057.0 293.115997 545381.0 294.12384 972148.0 295.095642 1335020.0 296.103699 42305.0 296.138947 19013.0 297.11087 45684.0 304.099304 17957.0 304.133606 21158.0 305.108307 23640.0 305.142151 143213.0 306.123535 735453.0 307.094543 609394.0 308.13974 555407.0 309.111023 229035.0 309.147827 47886.0 310.118683 1076011.0 311.12616 24905.0 312.133545 16297.0 318.111237 17684.0 319.12146 9220.0 320.127258 178441.0 321.136719 91866.0 322.11441 234305.0 323.113342 23030.0 324.13269 67334.0 325.142456 2047782.0 334.142365 41722.0 336.122467 33178.0 336.159119 381229.0 337.141144 709736.0 338.137848 134080.0 339.158112 261787.0 339.20517 8364.0 350.137756 25134.0 352.153076 114279.0 353.160248 85056.0 366.169128 8703.0 368.184753 11014813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115547 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-3',4'-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 INCHIAUX=BXLAVJWSFYZDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115547 SCANS=13113 53.03915 7115.0 61.987209 3387.0 65.038902 22883.0 66.046722 4930.0 72.577248 4053.0 78.046654 5375.0 79.054466 45002.0 81.069847 5484.0 91.054367 21191.0 93.033623 14909.0 94.041458 7544.0 95.049202 41794.0 105.033417 321036.0 106.041367 5889.0 107.049057 311526.0 109.028557 5025.0 109.064659 28020.0 115.054123 4192.0 118.041321 18801.0 120.020271 14906.0 120.708008 3777.0 121.028343 876112.0 122.036263 19915.0 123.043907 55921.0 129.069885 4577.0 133.028275 199875.0 134.036179 53308.0 135.043854 96329.0 136.051575 22020.0 137.059616 404077.0 138.031342 6031.0 138.06749 164748.0 144.020508 51333.0 146.036209 62939.0 149.023315 69902.0 149.059631 4457.0 151.038895 42646.0 151.074966 27841.0 152.061813 7306.0 153.069992 31662.0 154.077911 5539.0 155.084579 5711.0 161.023865 4269.0 162.030975 305415.0 163.038803 162156.0 163.054153 6185.0 164.046204 16942.0 165.054398 196738.0 165.069733 44672.0 168.057175 20350.0 169.064636 18692.0 170.071228 6625.0 171.080307 14970.0 175.038696 4595.0 177.018509 75605.0 181.064575 171125.0 181.081833 7127.0 182.07225 21426.0 183.079834 18225.0 185.059296 25925.0 187.038406 8790.0 192.054855 5686.0 193.064972 8270.0 196.051529 54935.0 197.059509 87350.0 198.067398 80876.0 199.075211 59826.0 201.054169 5108.0 208.034042 5668.0 208.052826 5434.0 209.059311 124366.0 210.067291 160245.0 211.075012 122557.0 211.343018 4826.0 212.08197 17620.0 213.05426 50067.0 217.950531 3795.0 220.051117 4820.0 221.059235 25713.0 222.06955 4325.0 223.03981 4700.0 224.04631 33369.0 225.054565 65350.0 225.091583 7619.0 226.062073 107263.0 227.070358 86023.0 228.078217 8681.0 235.039047 4237.0 237.054123 682861.0 238.061859 294446.0 238.089539 6960.0 239.069885 318822.0 240.077499 54558.0 241.049133 140121.0 243.101746 42654.0 249.053833 46848.0 252.041504 42081.0 253.048813 142787.0 253.082245 3825.0 253.092377 4011.0 254.0569 24387.0 255.064713 2043108.0 256.07309 46020.0 265.049042 566530.0 266.056824 375381.0 267.064606 880338.0 268.039795 5040.0 268.072296 121579.0 269.043915 380952.0 270.051819 470805.0 281.044678 34858.0 283.05954 4941303.0 284.067047 398941.0 298.083588 5738.0 299.090607 8395238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115548 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-3',4'-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 INCHIAUX=BXLAVJWSFYZDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115548 SCANS=13114 53.039139 3949.0 58.288311 2875.0 65.03907 3003.0 79.05455 6601.0 91.054703 3521.0 95.04921 10457.0 105.033386 90953.0 107.049004 76735.0 121.028267 248894.0 122.035721 3087.0 123.043747 11554.0 133.028259 45673.0 134.036255 13539.0 135.04393 27850.0 137.059647 88803.0 138.032318 3528.0 138.067322 37048.0 144.020508 17814.0 146.036606 14997.0 149.02359 14591.0 151.038925 12500.0 151.074844 5828.0 153.069321 6299.0 153.694489 2670.0 162.030823 106550.0 163.038757 52848.0 165.054672 47738.0 165.069412 11282.0 168.056488 5372.0 169.064133 4901.0 177.01828 24463.0 179.683228 3180.0 181.064545 58931.0 182.072281 3962.0 185.059158 5405.0 192.428528 2671.0 196.050903 9986.0 197.059326 18494.0 198.067688 19617.0 199.075394 13004.0 209.058868 38223.0 210.067245 51105.0 211.07457 29656.0 212.084015 3954.0 213.054184 12049.0 221.059784 5816.0 224.046677 5532.0 225.054016 19144.0 226.061783 29982.0 227.070129 24240.0 237.054047 199698.0 238.061935 91761.0 239.070084 92967.0 240.077255 22465.0 241.049576 37056.0 243.101974 9919.0 249.055038 11685.0 252.041626 13483.0 253.048965 46950.0 254.056458 6892.0 255.064621 607976.0 256.072449 18074.0 265.049103 182386.0 266.056885 118173.0 267.064667 249225.0 268.072021 39243.0 269.043365 110722.0 270.051941 139669.0 270.083405 5750.0 281.043518 10402.0 283.05957 1569186.0 284.067322 107857.0 284.103363 4966.0 299.090576 2710427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115549 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-3',4'-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3 INCHIAUX=BXLAVJWSFYZDPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115549 SCANS=13115 58.21814 2292.0 66.738007 2664.0 73.220757 2440.0 86.654861 2533.0 90.983978 3049.0 92.366432 2510.0 118.646263 2369.0 135.581696 2440.0 196.66507 2862.0 206.079361 2814.0 219.668671 2633.0 287.151947 2809.0 306.047455 4314.0 310.528015 2836.0 321.072662 2525296.0 321.237 28105.0 339.082642 13549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115550 PEPMASS=360.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-(benzo[d]benzo[3,4-b]furan-3-ylamino)propan -1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H17NO4/c24-18(14-5-8-20-22(11-14)26-13-25-20)9-10-23-15-6-7-17-16-3-1-2-4-19(16)27-21(17)12-15/h1-8,11-12,23H,9-10,13H2 INCHIAUX=YTLAPZFYPTVKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115550 SCANS=13116 55.930408 3261.0 57.001511 3211.0 58.065609 5831.0 91.054512 26575.0 92.378853 3632.0 98.136726 3609.0 104.286079 3429.0 104.293541 3618.0 107.307739 3365.0 139.053528 23618.0 141.069763 46843.0 149.023346 4571.0 163.038452 63930.0 164.042511 60783.0 165.05426 75448.0 167.073639 4704.0 168.05687 795452.0 168.079926 51276.0 169.064636 263718.0 169.77771 3868.0 172.95668 3469.0 182.059158 3345.0 194.061539 3925.0 195.067657 20863.0 195.352768 3796.0 195.369873 9026.0 196.075577 9839958.0 196.78598 8617.0 196.893204 3426.0 197.078766 39405.0 206.809113 3592.0 301.10022 26213.0 342.164459 5361.0 360.119965 88841.0 360.173462 22315.0 360.361328 31975.0 393.966766 3532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115551 PEPMASS=359.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-(benzo[d]benzo[3,4-b]furan-3-ylamino)propan -1-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H17NO4/c24-18(14-5-8-20-22(11-14)26-13-25-20)9-10-23-15-6-7-17-16-3-1-2-4-19(16)27-21(17)12-15/h1-8,11-12,23H,9-10,13H2 INCHIAUX=YTLAPZFYPTVKJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115551 SCANS=13117 51.66576 2424.0 66.746033 3093.0 68.997383 2957.0 79.901611 2497.0 88.490097 2565.0 95.011803 2738.0 97.054527 2571.0 107.012421 5776.0 112.973587 2778.0 113.939407 3087.0 119.048599 4688.0 121.028557 4266.0 122.036278 35956.0 147.043762 12403.0 149.023209 64355.0 150.02681 24830.0 151.82373 2616.0 153.054306 3519.0 163.038681 572481.0 164.046356 159422.0 168.04097 2596.0 168.056778 75256.0 168.080505 3939.0 169.064285 27018.0 182.055969 52818.0 182.072723 4339.0 183.06749 66032.0 194.059769 25964.0 195.067673 205567.0 196.075531 821162.0 196.435211 2737.0 208.075241 17654.0 209.083115 21303.0 210.0914 14137.0 264.219543 2660.0 271.08255 4231.0 299.1138 17079.0 300.09729 122665.0 334.363617 2651.0 340.097015 37497.0 341.160583 50663.0 359.115204 544761.0 359.170929 81222.0 478.169708 2771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115552 PEPMASS=474.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1,3,5-trihydro-4-imidaz olino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C27H31N5O3/c1-29-23-22(24(34)30(2)26(29)35)32-15-21(27-11-16-8-17(12-27)10-18(9-16)13-27)31(25(32)28-23)14-20(33)19-6-4-3-5-7-19/h3-7,15-18,20,33H,8-14H2,1-2H3 INCHIAUX=UWUXGLFIXCWUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115552 SCANS=13118 53.039131 19111.0 53.44228 3109.0 66.73819 3081.0 67.054626 44367.0 68.641296 3063.0 69.070137 7006.0 71.238403 3298.0 71.287567 3342.0 77.039047 4519.0 79.054527 248907.0 81.070053 33742.0 82.391792 3705.0 91.054367 128992.0 93.070038 180062.0 95.048889 8366.0 103.054176 82135.0 105.069878 1390063.0 107.077187 6128.0 107.085403 136942.0 115.054291 7568.0 117.069946 16978.0 118.647247 6597.0 119.085258 15942.0 129.069885 15208.0 130.064957 17396.0 131.085205 7202.0 132.080383 3564.0 133.100906 18757.0 135.11673 519225.0 136.19606 3465.0 141.07016 3741.0 143.085663 4593.0 144.081863 4314.0 146.096115 4292.0 157.100555 26846.0 159.115738 4615.0 165.369125 3304.0 165.480347 3599.0 169.076019 16318.0 171.711151 3287.0 175.061203 7107.0 175.098083 7093.0 183.091141 4958.0 189.371887 4176.0 193.072418 4172.0 195.091156 7827.0 196.084854 3864.0 201.139282 3840.0 203.092819 8544.0 210.102631 5353.0 220.083649 4863.0 225.13829 4422.0 226.132721 5772.0 227.154404 71853.0 232.083023 43204.0 237.112625 3936.0 238.095581 4057.0 239.091263 5659.0 242.165253 20506.0 246.098175 6366.0 247.144257 5234.0 251.128067 6277.0 255.100632 13854.0 258.097717 13434.0 260.114014 61578.0 267.159515 30579.0 269.174927 8062.0 270.160492 19421.0 272.114014 5877.0 279.123199 5743.0 284.113678 14357.0 295.122406 3673.0 295.154785 25072.0 296.113983 24414.0 297.171448 14886.0 298.12677 7445.0 300.14566 5221.0 310.127441 6352.0 311.135803 3740.0 312.170166 38266.0 315.184998 6960.0 317.201141 5879.0 318.197327 26238.0 322.128357 16452.0 324.145569 16638.0 327.18219 31465.0 330.195801 52141.0 336.14505 55578.0 342.196411 23677.0 344.211975 30971.0 350.161041 16523.0 351.164917 5064.0 352.176208 118003.0 354.191895 27938.0 355.192017 4991.0 356.208466 39179.0 362.163177 6687.0 364.175354 8300.0 371.222412 1345869.0 376.177429 6471.0 383.184937 4215.0 384.193665 189656.0 399.217468 1103724.0 414.193695 5578.0 420.041626 4134.0 456.238739 2177448.0 474.24942 2785351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115553 PEPMASS=518.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1,3,5-trihydro-4-imidaz olino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C27H31N5O3/c1-29-23-22(24(34)30(2)26(29)35)32-15-21(27-11-16-8-17(12-27)10-18(9-16)13-27)31(25(32)28-23)14-20(33)19-6-4-3-5-7-19/h3-7,15-18,20,33H,8-14H2,1-2H3 INCHIAUX=UWUXGLFIXCWUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115553 SCANS=13119 73.955971 3110.0 77.250954 2373.0 86.419968 2486.0 102.422737 2749.0 114.551003 2182.0 118.661217 2662.0 146.594269 2399.0 171.595978 2324.0 194.114838 2968.0 280.766235 3011.0 408.49588 3386.0 461.710754 3008.0 764.575989 3559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115554 PEPMASS=508.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1,3,5-trihydro-4-imidaz olino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C27H31N5O3/c1-29-23-22(24(34)30(2)26(29)35)32-15-21(27-11-16-8-17(12-27)10-18(9-16)13-27)31(25(32)28-23)14-20(33)19-6-4-3-5-7-19/h3-7,15-18,20,33H,8-14H2,1-2H3 INCHIAUX=UWUXGLFIXCWUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115554 SCANS=13120 82.404457 4434.0 91.449623 2300.0 97.411613 2643.0 99.134331 2447.0 136.212769 2992.0 163.952377 2401.0 174.308838 2431.0 174.955627 3086.0 204.990311 2367.0 235.926331 3092.0 366.612183 2873.0 436.596313 2883.0 663.900574 3066.0 848.154663 3134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115555 PEPMASS=456.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-(2-hydroxy-2-phenylethyl)-1,3-dimethyl-1,3,5-trihydro-4-imidaz olino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C27H31N5O3/c1-29-23-22(24(34)30(2)26(29)35)32-15-21(27-11-16-8-17(12-27)10-18(9-16)13-27)31(25(32)28-23)14-20(33)19-6-4-3-5-7-19/h3-7,15-18,20,33H,8-14H2,1-2H3 INCHIAUX=UWUXGLFIXCWUKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115555 SCANS=13121 50.01564 7164.0 51.023521 11701.0 53.03912 22888.0 55.0186 5612.0 55.054741 11636.0 62.391079 5173.0 65.038979 23098.0 67.054619 221139.0 69.045197 20692.0 69.070297 35925.0 77.038643 43654.0 79.054497 1298979.0 80.049896 6801.0 80.873253 5200.0 81.033791 11782.0 81.045174 8573.0 81.064911 7534.0 81.070122 149910.0 82.029266 4744.0 91.054352 618188.0 93.069946 911453.0 94.065224 8517.0 95.049179 58731.0 95.085716 7049.0 97.039688 8896.0 103.054153 454374.0 104.062172 7792.0 105.069847 6600878.0 106.065018 5945.0 107.085457 683057.0 108.055397 7486.0 111.066406 8978.0 115.054092 49505.0 117.069656 96005.0 118.065132 21605.0 119.060661 11064.0 119.085289 86904.0 122.071373 5994.0 128.061874 5727.0 129.069794 83374.0 130.06517 104408.0 131.085175 37734.0 131.126831 5112.0 132.08078 8546.0 133.075439 6824.0 133.101257 76068.0 135.116699 2438586.0 141.070038 12329.0 142.06546 11139.0 142.077744 39068.0 143.085526 19026.0 144.069366 6416.0 144.080902 31041.0 144.092575 6913.0 145.075851 7559.0 145.100769 9026.0 146.059555 5956.0 146.096085 11200.0 147.066391 20198.0 147.117142 17965.0 148.087112 6897.0 152.044586 8107.0 154.062439 6702.0 155.060059 10604.0 155.085419 9968.0 156.080765 27113.0 157.07666 17641.0 157.101166 72930.0 158.09668 7910.0 159.116653 22024.0 160.074463 7017.0 167.084702 11059.0 168.080627 7833.0 169.075806 85638.0 169.101257 7158.0 170.057327 6230.0 170.072189 10100.0 170.09697 5694.0 171.091797 22137.0 171.804718 4766.0 172.111984 6046.0 173.082916 10839.0 174.089767 6389.0 174.12764 23737.0 175.061127 39219.0 175.098145 31344.0 181.072556 27262.0 181.101608 10135.0 182.070145 6601.0 183.091492 26134.0 184.087067 7588.0 184.112335 9857.0 186.127655 20742.0 187.098282 9923.0 193.071609 37796.0 194.067322 24950.0 195.074936 6959.0 195.091599 61595.0 196.084854 34222.0 196.111496 7502.0 199.12265 5798.0 200.144638 8715.0 201.07666 7069.0 201.138397 11445.0 203.092514 28600.0 203.154449 9783.0 204.076675 7531.0 205.10199 11502.0 206.092697 5521.0 207.087326 18851.0 208.083969 29133.0 209.486374 5950.0 209.505737 11107.0 210.1017 57799.0 211.098495 8982.0 212.131287 7759.0 213.140167 11267.0 215.092682 5952.0 215.15419 31984.0 216.149567 9678.0 218.093704 5532.0 220.083557 31683.0 220.110886 7877.0 223.095551 5265.0 225.077148 6102.0 225.112793 7534.0 225.137848 7710.0 226.132492 45652.0 227.095001 7382.0 227.154449 305499.0 232.082977 182835.0 232.108673 17423.0 233.106049 6024.0 235.121078 6594.0 237.113617 38100.0 237.165268 6261.0 238.096497 22252.0 238.129059 5596.0 239.092743 20490.0 240.07634 28612.0 240.147644 8541.0 242.164536 82388.0 246.09877 26515.0 247.143372 38591.0 251.126938 45746.0 252.150269 11025.0 254.140686 7848.0 255.100372 42666.0 255.146347 8934.0 256.108124 22105.0 258.097778 74280.0 259.105988 21474.0 260.113953 129332.0 265.108459 9598.0 265.142578 10325.0 266.163788 6168.0 267.127258 9930.0 267.159271 141539.0 269.175385 10770.0 270.09906 22128.0 270.159546 101049.0 271.120026 5277.0 272.113953 46439.0 274.131439 18832.0 276.175659 7092.0 277.144531 6247.0 279.123779 53409.0 279.160126 34615.0 280.133148 12013.0 282.099579 30526.0 282.148682 8189.0 283.106567 7916.0 284.112549 43986.0 286.132904 29847.0 293.139587 28939.0 293.173737 10147.0 295.118103 32618.0 295.155609 74853.0 296.114227 74751.0 297.147095 6241.0 298.129852 32218.0 299.12796 6298.0 299.187195 5744.0 300.146606 12389.0 307.153198 8287.0 308.115173 6520.0 310.128571 41998.0 312.170258 161357.0 315.186493 65675.0 316.19278 6888.0 317.202484 41909.0 318.19577 125323.0 321.117493 5971.0 322.129608 60951.0 324.144684 74416.0 327.124908 21571.0 327.180634 153804.0 329.1987 27773.0 330.19577 295529.0 336.144745 160525.0 337.157196 9567.0 338.164948 7983.0 340.182312 20155.0 341.187653 19535.0 342.195862 87851.0 343.199402 8078.0 344.211761 206949.0 350.161377 57517.0 351.167908 24377.0 352.176147 350101.0 354.194794 8436.0 355.192688 38231.0 356.207947 153225.0 362.159729 37109.0 364.175507 35848.0 369.207855 7198.0 371.22229 5605202.0 372.207153 10828.0 376.177856 12259.0 378.192932 20086.0 383.184753 49345.0 384.193451 892066.0 388.1716 5469.0 399.217255 3975209.0 400.174774 10428.0 402.194641 6590.0 414.194275 19116.0 428.207977 8066.0 441.215302 26799.0 453.720215 14905.0 455.229492 11035.0 456.238556 18131150.0 458.774445 22064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115556 PEPMASS=228.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flindersine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C=Cc2c(O)nc3ccccc3c2O1 INCHI=InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) INCHIAUX=PXNMNABLQWUMCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115556 SCANS=13122 55.015781 5730.0 55.0182 36698.0 55.054741 8896.0 65.039223 17219.0 67.054604 107829.0 67.058441 5854.0 69.033897 10161.0 76.085663 4216.0 79.054459 49495.0 81.070068 282444.0 83.049316 20958.0 92.049423 9853.0 93.057533 5230.0 95.049171 17233.0 95.085037 5029.0 104.314743 5781.0 106.064934 7198.0 107.048828 18051.0 109.064659 337161.0 115.054161 8143.0 117.057198 9624.0 118.064812 21594.0 120.044281 169467.0 129.069916 7562.0 130.064987 188735.0 131.07283 5112.0 132.04422 273615.0 135.04393 10211.0 141.070312 4440.0 142.065186 6865.0 143.07283 31420.0 143.085144 14655.0 144.080444 57256.0 146.023529 133191.0 146.05983 312756.0 148.039062 169853.0 153.054352 40105.0 154.064835 21134.0 155.085754 5385.0 156.044022 17855.0 156.08078 5488.0 157.088303 40910.0 157.100967 14979.0 158.059891 1612685.0 158.095047 96055.0 159.067291 4339.0 159.081009 5616.0 160.039948 10355.0 160.075684 19488.0 162.054596 210561.0 165.069901 87908.0 167.072449 160098.0 167.086029 20011.0 168.044724 5704.0 168.08049 128819.0 168.656143 5506.0 169.088531 26165.0 170.059555 82124.0 171.067963 18289.0 172.039307 6181.0 172.075531 222728.0 172.111786 195876.0 174.054779 3841942.0 176.070465 9816.0 180.080612 21036.0 182.060806 38244.0 182.09613 344130.0 183.080429 8837.0 184.0746 45386.0 184.112167 57764.0 185.046524 8276.0 185.084198 46020.0 186.054749 5778565.0 186.090851 1577357.0 188.070709 71183.0 190.049652 36970.0 190.066055 5726.0 191.072601 20457.0 192.060593 6705.0 192.080475 203690.0 193.063782 5889.0 195.067581 109877.0 196.076401 5271.0 198.054871 110314.0 198.089539 7646.0 199.062347 137653.0 199.083267 6463.0 200.071747 257762.0 200.106552 797177.0 200.724594 4841.0 208.076691 5317.0 209.083527 6390.0 210.091019 2681876.0 212.069839 99738.0 213.078064 767704.0 215.083115 4519.0 226.086853 30334.0 227.215515 20566.0 228.101501 18870496.0 228.993286 22646.0 402.352142 5314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115557 PEPMASS=250.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flindersine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C=Cc2c(O)nc3ccccc3c2O1 INCHI=InChI=1S/C14H13NO2/c1-14(2)8-7-10-12(17-14)9-5-3-4-6-11(9)15-13(10)16/h3-8H,1-2H3,(H,15,16) INCHIAUX=PXNMNABLQWUMCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115557 SCANS=13123 56.965309 2393.0 61.196129 2178.0 87.215111 2590.0 177.370712 2789.0 185.927963 29054.0 186.475525 2828.0 186.935944 5517.0 203.938202 84265.0 208.943619 32005.0 226.927185 2719.0 226.954163 39901.0 250.083603 1614590.0 250.177002 26115.0 268.093292 38992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115558 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3'-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-7-5-6-11(10-12)16-17(20-2)15(18)13-8-3-4-9-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AUAXNNILRNCQAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115558 SCANS=13124 56.361439 2467.0 59.91378 2132.0 62.457371 2269.0 66.737511 2764.0 84.959732 5131.0 91.642754 2334.0 93.522919 2203.0 95.530739 2722.0 104.276527 3769.0 121.028137 5419.0 135.043472 12352.0 148.051392 5632.0 151.03862 2854.0 158.729691 2364.0 160.433304 2250.0 168.041672 5037.0 169.06488 3384.0 181.064438 16126.0 197.059525 28037.0 211.07489 16762.0 225.054413 76767.0 236.948013 4612.0 237.054337 35298.0 239.06958 5388.0 240.07785 96578.0 251.067337 2444.0 252.041107 4203.0 253.049225 167022.0 259.963623 4079.0 267.064819 510186.0 268.072723 560672.0 270.052673 3258.0 283.096161 789283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115559 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3'-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-7-5-6-11(10-12)16-17(20-2)15(18)13-8-3-4-9-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AUAXNNILRNCQAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115559 SCANS=13125 50.63987 2365.0 53.038979 3202.0 60.524712 2736.0 80.24588 2831.0 81.070396 3401.0 86.084991 2961.0 91.054047 6976.0 92.362198 3727.0 105.03315 27463.0 107.048813 5394.0 119.049019 11282.0 121.028214 96384.0 121.037659 4219.0 121.064407 5974.0 133.028137 16457.0 135.043961 31474.0 147.043686 4938.0 148.051544 29445.0 152.062286 5217.0 162.031326 2795.0 165.070419 11441.0 181.064529 47314.0 183.080368 5657.0 195.079666 14628.0 197.05928 37242.0 209.059662 6107.0 210.067322 4957.0 211.075821 25936.0 212.080734 4560.0 221.05867 11111.0 222.066513 5556.0 223.074539 4940.0 224.046158 6084.0 225.054474 79575.0 236.04567 5531.0 237.054169 821473.0 239.069733 334616.0 239.098145 3888.0 240.077438 122487.0 251.069473 45537.0 252.04158 57228.0 253.048965 140101.0 255.103256 3892.0 267.064667 2801864.0 268.072449 880288.0 270.051697 281265.0 270.077789 3837.0 282.086853 5455.0 283.095978 2980351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115560 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3'-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-7-5-6-11(10-12)16-17(20-2)15(18)13-8-3-4-9-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AUAXNNILRNCQAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115560 SCANS=13126 72.980911 3440.0 79.021309 3761.0 91.05452 3413.0 92.369728 4093.0 104.275948 3739.0 107.085327 3076.0 142.931824 2948.0 148.637177 3239.0 158.872879 3786.0 168.142883 3589.0 212.873993 3598.0 242.31311 3167.0 290.053986 30357.0 304.065704 5683.0 305.077698 2190287.0 323.08667 27561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115561 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3'-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2OC)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-7-5-6-11(10-12)16-17(20-2)15(18)13-8-3-4-9-14(13)21-16/h3-10H,1-2H3 INCHIAUX=AUAXNNILRNCQAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115561 SCANS=13127 50.567532 2102.0 56.182339 2764.0 57.023441 2467.0 58.065529 48862.0 59.06892 5078.0 59.678692 2235.0 64.93924 2303.0 90.976349 3633.0 91.054291 111727.0 92.057587 54510.0 92.365196 2907.0 118.776863 2453.0 133.965775 3052.0 136.194641 3004.0 212.237335 4012.0 213.239899 4869.0 271.540253 2425.0 290.055145 17164.0 304.068756 3430.0 305.077698 1200466.0 305.302765 131036.0 323.088806 12272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115562 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=COCYGNDCWFKTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115562 SCANS=13128 51.02354 4990.0 52.350121 2971.0 53.039139 30325.0 55.018581 14900.0 55.675449 2900.0 65.039146 5164.0 68.997543 38644.0 69.033943 159690.0 79.018303 20710.0 81.033783 86437.0 81.07003 3222.0 84.992477 5557.0 91.054352 3556.0 95.013069 12320.0 95.049377 12878.0 96.020523 4859.0 97.028427 43084.0 98.984161 3657.0 103.054298 203080.0 105.033577 587891.0 107.012833 355212.0 109.028397 35250.0 115.054367 5495.0 121.028511 22579.0 125.023422 182167.0 125.094566 2964.0 127.039139 12124.0 128.062271 15257.0 129.033569 646969.0 129.069763 17782.0 131.049423 12644.0 135.007721 47051.0 136.195343 3740.0 137.022964 5046.0 141.070145 12472.0 143.085861 16595.0 147.04393 37219.0 152.061966 28224.0 153.018295 478243.0 153.069946 164860.0 155.085449 12028.0 157.064438 16447.0 165.070068 61011.0 169.065536 6688.0 171.028717 18239.0 171.080338 33340.0 181.064758 224291.0 183.080215 3295.0 185.059891 22744.0 187.03923 54424.0 193.064651 4072.0 199.054382 5610.0 199.075623 224756.0 209.05957 236353.0 213.05426 111474.0 226.063187 11722.0 227.070145 271882.0 237.054764 32350.0 238.062485 16026.0 254.056396 6590.0 255.065063 6854980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115563 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=COCYGNDCWFKTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115563 SCANS=13129 50.8857 2596.0 51.023369 14045.0 61.216751 2844.0 67.018494 4421.0 69.034286 12757.0 82.673607 2786.0 89.20224 2606.0 95.013947 26420.0 97.029243 3041.0 101.039757 49666.0 107.013962 98122.0 117.034554 10027.0 119.050423 2608.0 123.008904 108237.0 127.045303 4527.0 127.055359 64501.0 141.070953 34571.0 143.049667 4609.0 145.030426 4885.0 145.065109 3885.0 151.003662 137731.0 151.055298 5166.0 152.062988 20267.0 152.931503 3354.0 153.07103 75137.0 155.050537 3279.0 158.48497 2790.0 165.070511 10984.0 167.050583 3066.0 168.999176 3593.0 169.01442 48607.0 169.065918 122319.0 171.045212 5872.0 171.08165 30013.0 179.050476 5724.0 180.057449 28377.0 181.065872 59504.0 187.075912 12921.0 195.043396 3037.0 196.052963 14716.0 197.060867 193973.0 199.075775 3294.0 207.04422 12187.0 208.053391 69812.0 209.060837 109838.0 211.041687 2905.0 216.922272 6168.0 217.498901 2429.0 223.039291 4319.0 224.047455 26021.0 225.055801 219953.0 234.932068 2959.0 236.046783 12460.0 252.043091 59274.0 253.050797 2424680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115564 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8-Dihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=COCYGNDCWFKTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115564 SCANS=13130 50.86322 2512.0 54.05064 2868.0 56.361839 2407.0 60.576408 2502.0 71.139214 2447.0 92.391747 3448.0 95.013603 2986.0 101.039253 3215.0 104.299156 3432.0 107.013649 13202.0 123.008904 11123.0 127.055122 5180.0 127.76046 3287.0 130.419327 2765.0 151.003586 15704.0 153.070816 14906.0 169.014297 4963.0 169.065765 16434.0 180.057953 5674.0 181.066437 14909.0 197.061203 31459.0 208.053131 14748.0 208.427704 12711.0 208.456024 2422.0 209.060593 30476.0 225.056198 45640.0 236.046906 3265.0 253.05072 822811.0 372.546051 2782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115565 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=COCYGNDCWFKTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115565 SCANS=13131 65.590439 2194.0 79.571632 2269.0 118.648163 3364.0 206.506866 2526.0 277.04718 275381.0 277.140472 10851.0 295.058441 10315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115566 PEPMASS=149.605 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclopentyl(2-piperazinylquinazolin-4-yl)amine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(=NC3CCCC3)[nH]c(N3CCNCC3)nc2c1 INCHI=InChI=1S/C17H23N5/c1-2-6-13(5-1)19-16-14-7-3-4-8-15(14)20-17(21-16)22-11-9-18-10-12-22/h3-4,7-8,13,18H,1-2,5-6,9-12H2,(H,19,20,21) INCHIAUX=YQVFBKKVFKIWQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115566 SCANS=13132 53.002838 29516.0 53.998089 4018.0 67.054672 72727.0 67.93541 3453.0 68.050003 4232.0 69.070374 2775629.0 70.06559 371018.0 70.073463 92330.0 71.060852 14556.0 71.068733 5724.0 71.385109 2789.0 72.9375 17808.0 73.964439 3025.0 77.204727 3475.0 79.760139 3011.0 87.04528 3575.0 87.091911 99282.0 90.903397 16465.0 90.948151 4341.0 92.387642 2638.0 94.052811 73676.0 97.007736 3867.0 99.003487 30639.0 104.009178 4052.0 107.060471 617048.0 107.562157 53714.0 107.95034 3472.0 113.963722 17471.0 114.565117 3122.0 115.573761 1902837.0 116.075447 160588.0 117.044853 4905.0 119.060898 15204.0 122.019272 65123.0 122.968727 5848.0 124.578873 53638.0 130.137772 3660.0 131.060684 23939.0 131.974167 4309.0 132.004517 5465.0 136.087341 35627.0 143.06073 26342.0 144.055649 114296.0 145.063156 4932.0 145.076141 85565.0 145.898651 3388.0 146.071381 19050.0 148.976379 4866.0 149.605072 296640.0 149.979385 4094.0 150.014236 46255.0 150.026398 5649.0 150.106339 52223.0 158.611282 4852.0 160.073898 5120.0 160.086823 32776.0 161.08223 872888.0 162.066299 104522.0 162.085175 41634.0 163.069214 4102.0 170.071487 54523.0 170.118225 13607.0 171.066544 5506.0 173.082336 44357.0 174.086975 5397.0 177.053146 5060.0 185.082367 88015.0 187.097916 4066416.0 188.101303 292310.0 196.086288 5605.0 213.113525 333293.0 214.117706 33229.0 228.124954 12614.0 230.140045 1668732.0 231.14299 161591.0 255.160294 15311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115567 PEPMASS=298.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclopentyl(2-piperazinylquinazolin-4-yl)amine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(=NC3CCCC3)[nH]c(N3CCNCC3)nc2c1 INCHI=InChI=1S/C17H23N5/c1-2-6-13(5-1)19-16-14-7-3-4-8-15(14)20-17(21-16)22-11-9-18-10-12-22/h3-4,7-8,13,18H,1-2,5-6,9-12H2,(H,19,20,21) INCHIAUX=YQVFBKKVFKIWQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115567 SCANS=13133 66.749329 4310.0 68.050018 7306.0 69.070343 116176.0 70.065552 1300303.0 71.060699 6031.0 84.960121 5442.0 85.076347 15140.0 85.955757 3770.0 87.091522 4685.0 92.386391 4248.0 93.165642 4509.0 119.060211 35863.0 131.060379 103534.0 136.568939 3315.0 143.060638 27242.0 144.055573 181772.0 145.063873 7937.0 145.076035 141741.0 146.070923 39064.0 160.074127 13468.0 160.08725 35018.0 161.082184 2424341.0 162.065643 73284.0 170.070831 77176.0 170.086212 5053.0 173.081879 86677.0 173.09584 5343.0 174.090836 5432.0 184.562103 4096.0 185.082047 197554.0 187.097794 8858802.0 188.118195 6000.0 196.087509 8021.0 213.113388 406471.0 214.132751 6821.0 228.122437 16708.0 229.144714 1955216.0 230.139923 286374.0 230.16597 5879.0 241.14444 98948.0 253.144608 62240.0 255.160202 2490913.0 281.176636 77894.0 296.184357 38787.0 296.875519 6637.0 298.202362 11523500.0 299.539398 6889.0 300.061584 5062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115568 PEPMASS=414.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin- 4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3 INCHIAUX=HDTWBHIJSVWEBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115568 SCANS=13134 50.015461 26496.0 51.023411 33389.0 55.018291 40052.0 65.038902 124578.0 65.515747 21142.0 68.026222 25143.0 70.065483 24520.0 72.076637 39601.0 72.081078 1073663.0 77.038979 29472.0 78.034073 426993.0 78.046768 106086.0 79.054207 25890.0 81.033737 26646.0 81.069977 99893.0 84.008461 21716.0 86.096733 282731.0 91.054443 125734.0 92.025627 27165.0 92.04953 239803.0 93.033379 111730.0 93.057198 114618.0 95.049118 52004.0 100.112053 4630920.0 102.033684 52291.0 104.049553 337233.0 104.287727 23877.0 105.033386 1355339.0 105.056519 21916.0 105.069588 24063.0 106.028793 29520.0 106.041298 49648.0 106.065079 212067.0 107.048973 102040.0 108.056351 99000.0 109.064743 359117.0 117.05722 1103489.0 118.064987 685766.0 119.036507 32844.0 119.049789 27537.0 119.060158 133942.0 120.044273 1562667.0 121.051781 94013.0 123.043549 90801.0 124.05162 54722.0 125.059479 114722.0 129.044601 5103960.0 130.028717 9331713.0 130.039307 536854.0 130.064651 277762.0 131.050339 24040.0 131.060699 190717.0 132.044266 4762459.0 132.080276 206712.0 133.075851 655325.0 134.05957 28927.0 135.043991 209368.0 137.04837 34032.0 137.05957 414762.0 138.055298 37727.0 138.067322 863685.0 139.038971 240808.0 139.075317 234707.0 139.554062 22930.0 143.06015 54535.0 145.075974 43925.0 146.059448 119349.0 147.042892 42444.0 147.055283 957302.0 147.067322 63140.0 147.092758 26417.0 148.051926 375887.0 148.075241 506328.0 150.054794 578836.0 151.038666 45155.0 151.0625 32707.0 152.046753 265574.0 153.054077 159913.0 154.062286 10679238.0 155.072144 38933.0 155.399323 26200.0 162.054764 47161.0 162.078949 84799.0 163.038544 48624.0 163.086304 129983.0 165.054718 451106.0 166.0634 119109.0 167.070404 454303.0 169.085815 4539760.0 170.059296 38090.0 171.05481 54562.0 172.051041 26421.0 173.070831 1788131.0 175.086395 238153.0 178.049759 212376.0 178.064743 32021.0 179.033951 177689.0 179.056854 81780.0 179.072708 97732.0 180.064514 72973.0 180.080429 843481.0 181.086151 4345884.0 183.068085 35620.0 183.09082 32462.0 184.036316 127900.0 184.075668 256524.0 190.063339 47939.0 191.072479 38111.0 192.081161 32762.0 193.07489 52597.0 194.059357 124911.0 194.081207 106333.0 195.066422 329731.0 195.103821 105215.0 196.075699 354643.0 197.071121 148302.0 198.055099 153258.0 198.090881 374788.0 199.085785 31628.0 205.073853 40668.0 206.060608 45097.0 206.08078 41733.0 207.067764 213611.0 207.09137 891456.0 208.075287 662319.0 208.099213 572751.0 209.063065 33348.0 209.083694 619047.0 209.104935 43563.0 210.054825 74832.0 210.092545 273354.0 211.063156 72965.0 211.086182 149747.0 212.070221 491059.0 213.078476 27505.0 219.091187 25609.0 220.075272 171038.0 220.097031 36505.0 221.069489 251585.0 221.106796 154409.0 222.055435 247525.0 222.09314 248293.0 222.114822 89213.0 223.061386 89335.0 223.086548 205367.0 224.070297 1418767.0 224.092789 51370.0 225.077438 112075.0 225.101395 44377.0 226.085983 872780.0 227.093933 101077.0 229.072281 50382.0 233.08345 36298.0 234.090363 80325.0 235.061981 56429.0 235.085892 1251083.0 236.06958 1279235.0 236.094345 1154848.0 237.077408 719691.0 237.102142 268798.0 238.047272 50067.0 238.087479 802408.0 239.056442 87515.0 239.080246 702323.0 240.06514 1725374.0 240.100159 138408.0 241.073441 47725.0 241.111816 23821.0 242.080414 49125.0 246.078735 32144.0 247.086426 42039.0 248.06842 45599.0 249.073273 46608.0 249.101883 525803.0 250.048462 109689.0 250.084457 397646.0 250.111099 67525.0 251.080338 3269606.0 251.11705 101655.0 252.064957 2054649.0 252.093719 137384.0 253.070786 57954.0 253.09642 1207655.0 254.080688 2304006.0 255.089417 434334.0 256.095703 38017.0 261.100922 42788.0 262.084656 102766.0 263.080658 944583.0 264.064026 705648.0 264.091827 422399.0 265.070496 581765.0 265.097382 723598.0 266.04364 42568.0 266.078674 255957.0 266.109253 84607.0 267.075928 3908238.0 267.110626 231929.0 268.059692 2001606.0 268.09549 813065.0 269.104248 968328.0 270.077972 35027.0 270.112091 172835.0 277.095734 93010.0 278.105621 31076.0 279.078308 229009.0 279.112061 2728258.0 280.121582 2336555.0 281.091492 2820813.0 282.073517 551239.0 282.099762 1818463.0 282.138794 33820.0 283.082062 528326.0 283.112396 203108.0 289.098724 43677.0 293.091919 236044.0 293.126526 32010.0 294.113251 196754.0 295.107147 3012545.0 295.201355 147247.0 296.115448 154125.0 297.047943 24481.0 297.088715 363890.0 297.122528 6665080.0 298.106689 9262922.0 307.106964 2613040.0 308.113922 112061.0 309.122223 145074.0 310.131042 176313.0 311.10199 2201103.0 311.138428 211854.0 312.108887 31712.0 325.117462 4687113.0 326.125366 162207.0 339.523407 26696.0 340.137909 45844.0 341.148926 50469268.0 399.217743 28827.0 414.237732 33252364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115569 PEPMASS=413.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin- 4-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3 INCHIAUX=HDTWBHIJSVWEBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115569 SCANS=13135 70.076553 2231.0 72.080933 6302.0 86.096512 31879.0 99.104156 3161.0 100.112106 73415.0 101.115608 22300.0 104.554672 2531.0 105.303581 2601.0 130.028519 3890.0 137.87735 2551.0 154.062256 5199.0 173.07074 29648.0 222.077332 3241.0 235.085007 3174.0 236.08902 3938.0 240.085709 4230.0 246.158951 19065.0 249.10144 16164.0 250.073715 4240.0 250.104874 38509.0 251.079422 6013.0 251.112869 4881.0 263.081421 3754.0 264.083557 6318.0 265.09549 3506.0 266.099243 11090.0 267.075348 4547.0 268.077179 3668.0 277.096893 21828.0 278.100647 76095.0 279.10733 36508.0 281.090149 5819.0 282.095306 14226.0 292.079803 11165.0 293.091675 73182.0 294.094971 203614.0 295.105225 10048.0 296.076477 5953.0 296.110748 29265.0 297.082764 20547.0 297.119629 3659.0 298.106445 5159.0 299.112244 3902.0 305.091797 22498.0 306.095154 80788.0 307.101898 18788.0 308.110931 15051.0 309.08609 52318.0 309.122559 3461.0 310.089478 144647.0 311.099213 4101.0 313.117401 10651.0 323.103119 27735.0 324.105499 104120.0 325.1138 6509.0 339.133606 148012.0 339.180206 5373.0 340.136597 710103.0 341.150238 24131.0 342.151947 17352.0 358.873474 2824.0 405.332489 2687.0 413.225281 363659.0 414.236908 17462.0 566.126404 2980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115570 PEPMASS=458.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin- 4-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3 INCHIAUX=HDTWBHIJSVWEBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115570 SCANS=13136 64.146492 2826.0 69.002312 2285.0 86.960617 2322.0 104.307327 3090.0 118.680946 2900.0 129.245224 2548.0 145.040909 21847.0 158.002289 2873.0 179.132141 2733.0 217.346756 2730.0 245.07016 2691.0 287.639343 2364.0 308.627167 2439.0 318.01651 2393.0 412.226227 10089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115571 PEPMASS=448.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(diethylamino)ethyl]-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin- 4-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H31N3O4/c1-6-25(7-2)12-13-26-22(24-18-11-9-8-10-17(18)23(26)27)16-14-19(28-3)21(30-5)20(15-16)29-4/h8-11,14-15,22,24H,6-7,12-13H2,1-5H3 INCHIAUX=HDTWBHIJSVWEBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115571 SCANS=13137 52.00642 2434.0 82.408867 3057.0 92.388023 2557.0 104.302254 2627.0 118.671204 2896.0 128.869293 2562.0 136.227417 3005.0 157.987915 3925.0 227.118652 2887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115572 PEPMASS=347.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl )prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(-c2ccccc2)c(C)c1C=CC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C21H18N2O3/c1-14-18(15(2)23(22-14)17-6-4-3-5-7-17)9-10-19(24)16-8-11-20-21(12-16)26-13-25-20/h3-12H,13H2,1-2H3/b10-9+ INCHIAUX=TZUMHGNAWOBUHF-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115572 SCANS=13138 50.015652 190025.0 51.023491 161127.0 53.00272 1104396.0 53.039181 196724.0 54.392761 86258.0 55.01836 1866285.0 56.050152 106294.0 65.039017 7780345.0 67.018227 592691.0 68.997513 5557843.0 69.00071 152216.0 69.033867 378726.0 71.013138 445693.0 71.750076 74930.0 73.957314 99876.0 77.039261 325555.0 79.054611 140873.0 80.049767 402114.0 81.033737 144014.0 89.038727 354609.0 91.054428 491351.0 92.049408 382635.0 92.381683 127049.0 93.03347 173823.0 93.057503 1141448.0 94.065453 921942.0 95.012871 5151798.0 95.049461 588298.0 103.054192 809415.0 104.049591 518223.0 105.044731 114672.0 106.065002 511634.0 107.06044 169071.0 109.028519 556946.0 115.054024 900379.0 116.049423 200627.0 117.033707 589105.0 117.057266 534337.0 117.06974 145105.0 118.065071 11230657.0 119.012894 708984.0 119.060226 98179.0 121.028503 1859777.0 121.037498 118620.0 122.05999 115460.0 125.023277 1369986.0 128.049667 476688.0 128.062103 2055451.0 129.069839 4962719.0 130.06517 1533265.0 131.049225 431111.0 131.060638 380357.0 131.072083 634809.0 132.068298 622627.0 132.080078 159686.0 133.076172 566145.0 135.044174 619569.0 137.022934 357839.0 139.039093 1258644.0 141.057602 191479.0 141.070099 319993.0 142.065216 408267.0 143.072662 455573.0 144.080566 1064593.0 145.028702 393878.0 145.064011 175154.0 146.059998 344284.0 146.096451 106758.0 147.043625 902980.0 149.0233 117158896.0 153.069916 395938.0 154.064865 1155109.0 154.077316 158260.0 155.048599 170915.0 155.072647 998617.0 156.080704 6420416.0 157.064362 138839.0 157.07608 239518.0 157.088547 1718560.0 158.096558 601630.0 159.04422 1829360.0 159.090698 623606.0 161.046677 161135.0 163.038803 144374.0 166.065857 179130.0 167.073349 420374.0 168.081024 774129.0 169.076309 329049.0 169.090027 124409.0 170.096237 1362260.0 171.091721 320874.0 172.075989 355272.0 173.107117 2205728.0 175.03891 2388253.0 178.063507 96474.0 180.080795 2259270.0 181.075256 2503644.0 181.088882 330657.0 182.083679 8753332.0 183.068832 323105.0 183.091568 4258666.0 184.07576 1434245.0 185.060226 129690.0 185.10733 189861.0 195.091232 1044384.0 196.077896 173341.0 196.09935 1654738.0 196.943802 88420.0 197.107239 44884704.0 198.115555 137271.0 199.122269 85179.0 201.1017 503061.0 209.440155 182952.0 210.078323 413031.0 213.053925 99069.0 215.069504 984181.0 220.11412 106336.0 225.102081 53434820.0 226.086288 106764.0 229.086609 102910.0 230.097534 1101433.0 234.091248 121146.0 240.064804 166614.0 241.087784 292915.0 245.106018 86488.0 247.122742 141243.0 248.106628 108911.0 258.090729 385831.0 261.139221 168132.0 271.122101 1387967.0 275.116913 119251.0 289.133881 318002.0 299.117523 928933.0 301.131714 730815.0 303.113525 118571.0 305.128845 501613.0 314.104767 155988.0 317.129791 321044.0 319.144806 188300.0 329.127411 3215057.0 347.13858 193220384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115573 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavanone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 INCHIAUX=KZKWCKFDCPVDFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115573 SCANS=13139 58.3549 2116.0 66.748444 1908.0 67.02697 2165.0 75.433617 2153.0 93.034607 88932.0 96.034157 2433.0 102.956833 25311.0 104.294373 2858.0 117.03463 19507.0 118.667236 2511.0 119.050323 1006582.0 121.028839 2475.0 133.029388 17097.0 133.194427 2418.0 139.756805 2477.0 143.205841 2197.0 145.029556 4726.0 195.08168 11504.0 208.3564 10119.0 238.870728 4527.0 239.071716 259175.0 244.943253 2352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115574 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 INCHIAUX=KZKWCKFDCPVDFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115574 SCANS=13140 56.965389 5151.0 65.039146 21566.0 71.479057 2278.0 71.952202 4438.0 84.959976 850440.0 91.054626 2557.0 93.033333 4677.0 95.049347 3557.0 98.036201 4019.0 102.970299 127375.0 103.054314 3195.0 119.049454 5791.0 120.980751 33287.0 121.028511 1123056.0 125.986137 14226.0 134.781952 2245.0 134.978943 20093.0 136.194275 2979.0 143.996979 9210.0 147.044006 22584.0 150.700867 2401.0 152.9897 18135.0 153.070129 3652.0 162.973633 141062.0 163.02681 2985.0 180.984222 548868.0 195.080826 5516.0 198.994781 77958.0 199.075195 34297.0 204.000031 52561.0 223.075256 39067.0 226.062546 4481.0 240.988571 9075.0 241.086639 87883.0 241.17659 6123.0 327.945465 2632.0 349.456879 3053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115575 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 INCHIAUX=KZKWCKFDCPVDFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115575 SCANS=13141 55.018421 7984.0 56.965221 5586.0 61.46563 3735.0 65.038933 262403.0 68.997749 3938.0 73.94175 3409.0 79.021873 4277.0 80.025871 6212.0 84.959846 446580.0 91.054497 34227.0 93.033531 117176.0 98.036179 36038.0 102.970123 47342.0 103.054108 44058.0 103.066872 3826.0 104.272148 3487.0 111.044067 27390.0 119.049133 16071.0 120.686333 5118.0 121.028381 12968720.0 125.986099 3583.0 134.978058 6343.0 139.038971 19816.0 143.085678 5312.0 147.044067 79237.0 152.060974 3703.0 152.989563 5914.0 153.069962 64213.0 157.064575 5879.0 162.97348 98345.0 167.085358 18304.0 169.064774 5169.0 171.080338 34713.0 180.965317 4891.0 180.984055 234528.0 181.064438 54577.0 195.080246 19583.0 198.994873 21047.0 199.075241 377818.0 199.396057 4222.0 203.999908 32879.0 209.070023 5524.0 221.012726 3479.0 223.075134 490003.0 226.062378 19754.0 241.085754 504706.0 241.235458 6216.0 303.813202 3423.0 462.067444 3625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115576 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavanone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 INCHIAUX=KZKWCKFDCPVDFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115576 SCANS=13142 66.735748 2774.0 67.657158 2650.0 85.982246 2680.0 90.80999 2671.0 93.034363 533122.0 102.956688 26579.0 104.272499 2322.0 117.034363 75776.0 119.049988 2299070.0 121.029388 17126.0 126.765823 2334.0 133.029083 88890.0 136.196655 3091.0 145.029297 21346.0 157.959213 2744.0 161.025818 3255.0 172.731979 2660.0 193.065948 3230.0 195.081421 18980.0 223.02684 18371.0 238.870056 5228.0 239.071121 650903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115577 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxyflavanone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-8,15-16H,9H2 INCHIAUX=KZKWCKFDCPVDFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115577 SCANS=13143 53.03896 3444.0 55.018131 5769.0 56.965271 29823.0 64.369301 3103.0 73.047096 3913.0 79.021584 3419.0 80.232918 2917.0 84.959793 4855.0 91.057289 6150.0 92.363289 3322.0 94.041397 11706.0 106.51918 3184.0 111.009697 19770.0 111.441971 3046.0 111.51136 16598.0 114.014076 3108.0 120.015007 28885.0 120.516617 19345.0 121.028259 6299.0 122.517441 16245.0 123.018822 14814.0 131.522873 5850.0 132.024643 11065.0 141.069016 2988.0 152.01268 2748.0 152.061951 169997.0 153.069611 5335.0 155.049408 3202.0 158.97023 30231.0 165.069748 161303.0 165.085373 5938.0 166.077576 67664.0 167.085388 214423.0 169.064438 12363.0 170.040878 3051.0 174.98497 18901.0 176.061661 19971.0 176.980484 490246.0 177.069778 54225.0 178.077591 63108.0 179.04599 3233.0 181.064072 21632.0 181.985382 17322.0 194.072311 31114.0 194.990967 93704.0 195.080276 267062.0 199.996384 272480.0 205.065231 10943.0 209.010452 23071.0 221.011642 4413.0 221.05925 5349.0 222.019623 4143.0 222.062927 78271.0 223.075165 4253134.0 224.078018 14162.0 225.042572 185707.0 227.021896 45203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115578 PEPMASS=461.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-17-11-12-25(33-2)19(15-17)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3 INCHIAUX=FCXMYSOIAGWBFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115578 SCANS=13144 54.61824 2974.0 58.014759 3119.0 73.970543 3152.0 85.729362 3245.0 92.400284 4090.0 96.16259 3150.0 102.046417 6200.0 103.054283 3458.0 119.06041 17281.0 121.064919 4062.0 125.015411 12046.0 130.065186 199267.0 131.060577 6903.0 132.068573 14566.0 133.075958 53682.0 137.015335 70662.0 140.049774 7556.0 149.015839 3939.0 156.067886 32935.0 157.076065 1801086.0 158.083817 27786.0 159.091843 17712.0 165.0103 126637.0 166.065201 7045.0 170.083832 15324.0 172.085175 3169.0 181.20903 3642.0 183.091507 113167.0 185.070923 1336728.0 198.078781 20190.0 209.771469 7451.0 211.086456 103910.0 219.091766 17560.0 242.134003 3490.0 244.098694 3609.0 245.108505 33646.0 246.115677 6504.0 247.455597 3442.0 255.066589 14068.0 259.122467 30506.0 269.108765 7342.0 270.089508 11156.0 279.068878 3842.0 281.084015 43044.0 285.102875 8011.0 286.110077 7713.0 287.084351 10171.0 287.117157 160394.0 288.125702 14190.0 295.098785 6574.0 297.076172 16021.0 305.082733 28448.0 323.094269 4489112.0 324.892181 3936.0 461.161987 251085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115579 PEPMASS=459.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-17-11-12-25(33-2)19(15-17)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3 INCHIAUX=FCXMYSOIAGWBFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115579 SCANS=13145 68.995369 14854.0 71.518318 2599.0 73.970627 2672.0 82.418297 3823.0 87.053032 2854.0 92.995613 4555.0 95.418167 2773.0 104.312866 3031.0 108.020973 3470.0 108.793282 2921.0 111.392723 2918.0 112.985558 3319.0 117.04586 6725.0 121.029533 23568.0 125.015984 5159.0 130.052994 6760.0 131.061371 431714.0 139.549744 2981.0 143.060791 20736.0 145.040619 46504.0 161.023666 3927.0 162.043427 20579.0 163.051437 18503.0 167.06134 12772.0 174.955948 3308.0 183.056854 21541.0 193.076904 54308.0 195.056274 6234.0 204.989044 4231.0 209.050873 4545.0 209.072617 19236.0 220.691345 4368.0 231.088989 3170.0 253.054291 4238.0 255.092972 3156.0 266.986755 3189.0 271.087402 57618.0 272.095978 3893.0 273.067719 5250.0 281.071136 3612.0 282.079529 33893.0 283.08667 10976.0 284.070465 34435.0 286.073792 4102.0 297.102448 22459.0 299.082397 252648.0 300.089355 21556.0 303.069885 13357.0 304.983063 20554.0 308.074524 3548.0 314.106018 92560.0 315.114014 53704.0 321.078156 29751.0 329.129211 77115.0 354.980896 60883.0 357.103485 6871.0 358.109222 3223.0 374.987091 24125.0 375.114044 18296.0 393.079132 5478.0 394.0896 4698.0 394.993713 3413.0 406.303802 3411.0 409.112061 15240.0 411.090851 11755.0 427.121887 13591.0 441.13736 170414.0 459.148071 1130374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115580 PEPMASS=483.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-17-11-12-25(33-2)19(15-17)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3 INCHIAUX=FCXMYSOIAGWBFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115580 SCANS=13146 92.389923 2526.0 112.685692 2768.0 158.643326 3114.0 323.093689 4625.0 345.079895 2939.0 351.076996 6501.0 425.413208 2707.0 429.13736 5446.0 451.119293 11829.0 468.123352 4636.0 483.144318 1386788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115581 PEPMASS=495.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(2-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-17-11-12-25(33-2)19(15-17)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3 INCHIAUX=FCXMYSOIAGWBFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115581 SCANS=13147 57.75964 2667.0 60.755379 2631.0 73.588692 2532.0 73.974854 2299.0 82.425842 3296.0 92.40554 3081.0 123.130417 2643.0 131.061859 22753.0 136.248245 2644.0 141.205185 2372.0 145.039795 2490.0 251.590469 2765.0 275.062622 2911.0 299.083496 10359.0 314.104492 3599.0 386.638611 2344.0 441.135925 4719.0 459.148682 91711.0 507.98999 2465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115582 PEPMASS=296.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-hydroxy-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C18H17NO3/c1-2-22-13-8-9-16-14(11-13)17(20)15(18(21)19-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,19,20,21) INCHIAUX=WNWGQERJYTYVIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115582 SCANS=13148 55.01833 300255.0 73.752449 2875.0 80.719414 2680.0 84.959778 4062.0 86.170883 3210.0 91.054367 123141.0 91.060463 5688.0 96.130432 2903.0 105.033524 5538.0 106.064934 5437.0 108.044281 172187.0 108.052582 6325.0 116.050362 3554.0 122.059967 52169.0 134.059875 48380.0 136.039352 130692.0 136.075714 249616.0 144.044067 48006.0 144.055573 3717.0 148.039047 59908.0 150.091721 35620.0 161.046356 21382.0 162.054855 560192.0 164.070679 55577.0 172.039154 78748.0 172.05423 5671.0 176.070206 5703.0 189.041748 26215.0 190.049713 2164664.0 200.070526 15784.0 218.081009 3259722.0 221.083282 5841.0 222.091614 4266.0 231.076736 6045.0 243.071945 3435.0 249.078018 4008.0 250.085251 49114.0 259.106812 13076.0 268.09668 6960.0 296.127716 3214122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115583 PEPMASS=294.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-hydroxy-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C18H17NO3/c1-2-22-13-8-9-16-14(11-13)17(20)15(18(21)19-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,19,20,21) INCHIAUX=WNWGQERJYTYVIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115583 SCANS=13149 51.013401 2545.0 53.150261 1991.0 59.28756 2373.0 60.544609 2688.0 80.172157 2273.0 80.319511 2429.0 82.40863 2482.0 89.543854 2548.0 90.335518 2197.0 118.029961 4838.0 121.028648 2604.0 121.382713 2394.0 130.31044 2625.0 134.024429 2601.0 144.045746 2584.0 146.024933 16914.0 160.040405 4412.0 174.019806 35153.0 188.035385 29122.0 193.06601 3528.0 194.072433 2678.0 220.076889 13216.0 221.061111 9458.0 221.084274 28396.0 222.068802 12044.0 233.635849 2655.0 236.072174 14982.0 237.079361 18563.0 249.056229 15571.0 264.065948 27758.0 265.074432 709833.0 294.113647 436118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115584 PEPMASS=318.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-hydroxy-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C18H17NO3/c1-2-22-13-8-9-16-14(11-13)17(20)15(18(21)19-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,19,20,21) INCHIAUX=WNWGQERJYTYVIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115584 SCANS=13150 54.13615 2220.0 55.288101 2153.0 67.690628 2347.0 73.951523 3226.0 92.372757 2592.0 97.939072 2707.0 104.279007 3135.0 111.213219 2255.0 114.819649 2231.0 118.643913 3325.0 134.453522 2288.0 214.741318 2626.0 228.727173 2344.0 318.109528 1250689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115585 PEPMASS=589.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-hydroxy-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C18H17NO3/c1-2-22-13-8-9-16-14(11-13)17(20)15(18(21)19-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,19,20,21) INCHIAUX=WNWGQERJYTYVIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115585 SCANS=13151 69.71418 2623.0 77.874207 2778.0 80.481621 2724.0 91.103813 3357.0 112.985519 15948.0 126.981438 3293.0 140.663284 2512.0 174.019547 5961.0 188.034546 4632.0 221.083374 5191.0 248.959961 6328.0 264.065674 5911.0 265.07431 391000.0 294.113464 261243.0 425.268036 3215.0 438.241638 2975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115586 PEPMASS=381.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,5-diphenyl(1,2,4-triazol-3-yl) 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCc2ccccc2C1 INCHI=InChI=1S/C24H20N4O/c29-24(27-16-15-18-9-7-8-12-20(18)17-27)22-25-23(19-10-3-1-4-11-19)28(26-22)21-13-5-2-6-14-21/h1-14H,15-17H2 INCHIAUX=WEJYNZVGAGTAKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115586 SCANS=13152 50.015862 3449.0 51.023411 5538.0 53.03912 123057.0 55.018219 3791.0 62.678871 2861.0 63.023399 3383.0 65.038979 55458.0 77.038902 6853.0 80.050468 3488.0 81.033737 16379.0 84.959938 3190.0 89.038727 204946.0 90.033997 39314.0 91.054314 60670.0 91.109642 3007.0 91.819153 3218.0 91.977852 2769.0 95.049271 51739.0 104.996277 4154.0 105.044739 85987.0 105.069801 10235.0 115.054199 187595.0 116.049026 5236.0 116.062897 4060.0 117.044724 771942.0 117.069809 414144.0 126.945412 2949.0 129.044662 74726.0 130.065613 13520.0 132.080643 68890.0 145.026581 5069.0 145.039597 143029.0 160.075287 6278.0 180.080902 13858.0 213.142334 2855.0 220.086578 3941.0 222.100418 3205.0 248.08139 4923.0 266.092102 1684221.0 268.097595 4732.0 313.000488 3449.0 381.170471 1809789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115587 PEPMASS=403.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,5-diphenyl(1,2,4-triazol-3-yl) 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCc2ccccc2C1 INCHI=InChI=1S/C24H20N4O/c29-24(27-16-15-18-9-7-8-12-20(18)17-27)22-25-23(19-10-3-1-4-11-19)28(26-22)21-13-5-2-6-14-21/h1-14H,15-17H2 INCHIAUX=WEJYNZVGAGTAKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115587 SCANS=13153 52.48584 2166.0 56.543758 2344.0 60.536991 2652.0 62.844238 2384.0 79.015747 2358.0 91.053879 3566.0 119.049057 5319.0 123.188942 2623.0 124.075737 10497.0 126.609779 2999.0 130.040924 4332.0 133.064789 2711.0 135.043594 4121.0 146.979477 2483.0 147.043716 19156.0 157.973465 3071.0 160.051315 4751.0 161.05896 5201.0 162.067596 32661.0 163.038788 24275.0 163.075012 3066.0 175.038605 18096.0 176.047165 6157.0 176.351273 2659.0 176.758377 2368.0 177.054352 4999.0 178.062469 35199.0 183.058502 11075.0 189.055008 3446.0 190.062363 84889.0 191.034454 28048.0 191.070114 3779.0 193.085724 46458.0 206.056839 23291.0 221.080872 230666.0 284.267914 4330.0 288.95462 2610.0 308.898621 3103.0 403.152679 661412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115588 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-methoxy(1,2,3,4-tetrahydroquinolyl) 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OC)c32)cc(OC)c1OC INCHI=InChI=1S/C20H23NO5/c1-23-15-9-5-7-13-8-6-10-21(18(13)15)20(22)14-11-16(24-2)19(26-4)17(12-14)25-3/h5,7,9,11-12H,6,8,10H2,1-4H3 INCHIAUX=XXZZQJYRNLZOEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115588 SCANS=13154 53.039108 42795.0 55.018421 4019.0 59.21579 2734.0 65.039017 12951.0 66.046806 4558.0 67.054443 5534.0 67.372032 2831.0 69.033821 4976.0 75.04409 4235.0 77.039139 3677.0 78.0466 2998.0 79.054527 109764.0 81.028816 4457.0 81.033737 64462.0 81.070107 55079.0 83.049347 4248.0 85.028343 4578.0 89.201698 2545.0 91.054077 6224.0 92.025322 3628.0 92.381523 3390.0 93.033249 5523.0 94.041687 18756.0 94.906158 2635.0 95.049568 21397.0 96.057037 55575.0 97.065086 2766.0 99.044052 2969.0 104.292023 3247.0 106.064903 4485.0 107.048897 10943.0 108.056664 17242.0 109.028152 12898.0 109.064789 83133.0 110.072113 3174.0 111.080498 25879.0 113.023087 14289.0 113.059448 20999.0 121.028374 5610.0 122.036034 73096.0 123.044662 5741.0 124.05188 122560.0 128.046768 22955.0 130.065048 5029.0 134.059875 31577.0 137.023041 31106.0 139.075363 191732.0 139.087692 6162.0 141.018112 26147.0 143.069763 6091.0 147.0681 10451.0 148.07579 3407.0 151.038864 32560.0 152.046707 251365.0 154.561356 2754.0 156.041733 56279.0 162.054916 53842.0 162.091522 46869.0 164.020218 2682.0 172.075394 4157.0 175.062408 33655.0 180.62706 2924.0 182.262939 2619.0 184.036545 21775.0 185.08078 14642.0 190.086136 142402.0 191.347534 2845.0 195.065186 1766801.0 199.334061 2768.0 358.164368 145967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115589 PEPMASS=380.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-methoxy(1,2,3,4-tetrahydroquinolyl) 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OC)c32)cc(OC)c1OC INCHI=InChI=1S/C20H23NO5/c1-23-15-9-5-7-13-8-6-10-21(18(13)15)20(22)14-11-16(24-2)19(26-4)17(12-14)25-3/h5,7,9,11-12H,6,8,10H2,1-4H3 INCHIAUX=XXZZQJYRNLZOEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115589 SCANS=13155 52.151428 2783.0 57.435661 2632.0 60.0942 3135.0 66.745132 3080.0 67.925079 2655.0 68.360992 3691.0 71.097183 2827.0 71.444618 3164.0 72.426666 2896.0 73.015488 3038.0 104.290947 3197.0 170.056732 24091.0 172.841873 3032.0 185.083893 3053.0 203.031631 14077.0 226.331451 2995.0 260.980164 3275.0 293.026276 3190.0 365.122925 20923.0 378.229401 6292.0 380.146271 7818381.0 382.078125 6936.0 398.15683 29883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115590 PEPMASS=314.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HELIOTRINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-SLTLEMIRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115590 SCANS=13156 52.309521 4036.0 55.054661 8767.0 56.049881 4504.0 57.034 17995.0 58.06543 6058.0 59.04953 118392.0 60.526489 4785.0 61.028912 29720.0 61.03199 4026.0 65.038872 31871.0 67.041946 119652.0 67.045799 7171.0 67.054497 103226.0 68.049759 84243.0 68.871964 3744.0 69.070122 23107.0 70.065498 4983.0 71.085617 35374.0 73.065117 5486.0 79.054413 51929.0 80.044083 5279.0 80.049622 296692.0 81.057404 68748.0 81.069962 70605.0 82.065269 1009638.0 83.049339 6711.0 84.044533 9281.0 84.959969 3772.0 86.060043 71814.0 87.08046 15288.0 91.054237 85402.0 92.049507 36519.0 93.057404 34593.0 93.069817 91795.0 94.065102 2081267.0 95.049156 8503.0 95.072868 214848.0 96.044601 53150.0 96.080727 1537008.0 98.060013 7287.0 99.080269 7750.0 103.053833 65496.0 105.057167 21589.0 106.065559 4341.0 108.080582 575281.0 109.064903 48335.0 110.051163 6936.0 110.059837 210954.0 110.096352 48451.0 110.659149 4649.0 112.075432 86876.0 118.064819 74757.0 119.072723 15677.0 120.080643 1830843.0 121.064941 13419.0 121.088737 27199.0 126.091499 14740.0 131.106339 19935.0 136.075562 19514.0 138.091187 6222739.0 139.09903 215163.0 152.106628 18974.0 156.1017 3265847.0 183.701126 4218.0 187.846817 4155.0 196.223373 4705.0 282.168335 6914.0 295.954407 5278.0 296.184021 8930.0 314.195343 5647836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115591 PEPMASS=314.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HELIOTRINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-SLTLEMIRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115591 SCANS=13157 53.03923 11674.0 55.054729 36267.0 56.05011 16246.0 57.033791 57178.0 58.065571 15270.0 59.04958 398676.0 61.028809 135092.0 65.038933 130980.0 66.046608 8475.0 67.041977 372602.0 67.054558 394510.0 67.985031 7472.0 68.04982 270938.0 68.054047 8968.0 69.070061 61063.0 70.065514 36725.0 71.049583 12648.0 71.085793 100179.0 73.065109 32873.0 77.038834 9673.0 78.034027 7396.0 79.054451 200617.0 80.049713 1042395.0 80.472862 8045.0 81.057541 290182.0 81.069977 197947.0 82.065353 3540215.0 83.049393 35822.0 84.044571 45368.0 84.081009 16060.0 85.05246 8149.0 86.060226 232707.0 87.080688 41513.0 91.054367 286424.0 92.049507 149192.0 93.057487 118163.0 93.069908 286418.0 94.065201 7289725.0 95.049316 63483.0 95.072968 783590.0 96.044434 210308.0 96.080803 5530179.0 98.060043 34495.0 99.080429 47829.0 103.054138 231215.0 105.057281 62815.0 106.065247 8195.0 107.073013 13455.0 108.080673 2013941.0 109.064728 197589.0 109.088287 9677.0 110.059967 750185.0 110.096298 145018.0 112.075607 311123.0 118.065102 249984.0 119.073097 54630.0 120.080704 6096096.0 121.06485 43282.0 121.088432 79871.0 122.096703 27296.0 126.091431 50371.0 127.075638 6980.0 131.106537 70032.0 136.07579 73547.0 137.670547 13501.0 138.091263 21749048.0 138.515503 8429.0 139.098984 606399.0 152.106766 64234.0 156.101791 11243017.0 240.12291 16855.0 282.169952 37038.0 296.18454 39835.0 314.195404 18915862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115592 PEPMASS=336.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HELIOTRINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-SLTLEMIRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115592 SCANS=13158 64.154694 2968.0 64.974876 2997.0 67.042 4419.0 80.049698 18140.0 81.05735 4787.0 82.065353 87380.0 89.762444 2543.0 94.065109 164089.0 96.080757 135595.0 101.848419 2747.0 101.950073 5170.0 104.268646 3183.0 106.582741 2898.0 110.059868 21297.0 120.080673 75868.0 136.075745 15185.0 138.091248 754963.0 153.088562 13959.0 160.073059 3174.0 178.082718 4049.0 197.973557 3863.0 199.093842 170026.0 257.976288 5043.0 294.919312 2965.0 336.177521 3599149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115593 PEPMASS=336.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HELIOTRINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C INCHI=InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14+,16?/m0/s1 INCHIAUX=LMFKRLGHEKVMNT-SLTLEMIRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115593 SCANS=13159 51.164101 2402.0 55.201519 2444.0 67.041977 3231.0 80.049637 10831.0 82.065353 44052.0 86.466873 2452.0 92.378342 3357.0 93.069794 2504.0 94.065224 84731.0 96.080879 81049.0 104.284203 2512.0 110.059776 9557.0 118.65873 4021.0 120.080673 43702.0 123.51152 2589.0 136.075546 5807.0 136.211304 2727.0 138.091293 426601.0 153.088272 10611.0 178.083374 3739.0 199.093994 85738.0 289.212402 2819.0 294.916901 3787.0 336.177551 1915272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115594 PEPMASS=287.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C17H15ClO2/c1-2-20-16-10-3-13(4-11-16)5-12-17(19)14-6-8-15(18)9-7-14/h3-12H,2H2,1H3/b12-5+ INCHIAUX=GGOYJPNYLCAKIL-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115594 SCANS=13160 50.015579 40303.0 51.023441 70596.0 55.018291 8501.0 60.984451 5612.0 62.963779 5161.0 65.039177 15219.0 66.731331 3446.0 75.02356 23802.0 79.018173 52397.0 84.960388 5504.0 86.99984 300428.0 91.05439 365803.0 93.033653 5243.0 94.041527 85256.0 95.049187 101978.0 98.036453 3620.0 102.046471 33498.0 107.049026 46964.0 110.999229 26055.0 111.043953 22311.0 114.994713 30576.0 119.049202 1224650.0 121.028458 5333.0 122.07309 8524.0 123.044052 93895.0 123.053467 3711.0 123.081093 3668.0 125.0158 7341.0 129.010178 146899.0 129.0271 3842.0 130.041245 16348.0 131.050064 5362.0 132.901932 3950.0 137.015381 145369.0 138.994614 5915878.0 139.004868 262752.0 141.009399 4102.0 146.036942 4166.0 147.044083 2311844.0 151.075302 17183.0 157.005569 8493.0 165.010132 430363.0 167.085724 34633.0 175.075363 360461.0 177.070145 16321.0 178.077728 91228.0 179.083878 4596.0 181.064209 13067.0 182.072754 5363.0 195.080658 38883.0 196.088669 19588.0 199.030014 6116.0 205.064743 16905.0 206.072479 44884.0 208.157349 13584.0 208.17778 4477.0 213.046432 272405.0 217.041626 3726.0 223.075165 95138.0 224.083252 81615.0 231.057297 13522.0 241.013351 8296.0 241.041321 247618.0 244.029526 3581.0 251.107254 8094.0 252.114838 29108.0 258.043579 15105.0 259.05191 264326.0 269.072174 26719.0 287.083008 5077999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115595 PEPMASS=286.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C17H15ClO2/c1-2-20-16-10-3-13(4-11-16)5-12-17(19)14-6-8-15(18)9-7-14/h3-12H,2H2,1H3/b12-5+ INCHIAUX=GGOYJPNYLCAKIL-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115595 SCANS=13161 51.72538 2018.0 62.635311 2536.0 66.732292 2122.0 73.943024 2838.0 75.9758 2092.0 78.25061 2352.0 92.363113 2809.0 94.041443 113813.0 98.522987 2281.0 119.048538 17588.0 122.072601 35209.0 136.007446 4526.0 136.191345 3361.0 138.994949 17788.0 147.044067 72886.0 152.062103 3924.0 164.002701 3263.0 165.069824 10411.0 166.077209 18208.0 167.08606 20052.0 175.075226 26234.0 177.069412 9888.0 178.076675 3250.0 194.072723 25037.0 195.080887 25111.0 205.063446 3186.0 222.066772 5665.0 223.075211 198042.0 229.041306 115048.0 230.049072 3642.0 241.041229 182902.0 251.106583 98622.0 257.036041 409036.0 258.042358 52855.0 258.076904 4623.0 285.067291 126545.0 286.074707 185866.0 287.083862 10384.0 295.270966 2825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115596 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)cc2OC)c(O)c1 INCHI=InChI=1S/C18H18O5/c1-21-13-7-8-15(17(20)10-13)16(19)9-5-12-4-6-14(22-2)11-18(12)23-3/h4-11,20H,1-3H3/b9-5+ INCHIAUX=ZTIPWOFLPVWZDX-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115596 SCANS=13162 53.039162 17009.0 55.018551 5040.0 65.038986 50583.0 66.046928 5894.0 67.054703 7796.0 68.997452 7982.0 69.033913 13099.0 73.943176 3097.0 79.054459 62086.0 80.025948 30549.0 81.033821 26668.0 81.070351 3688.0 81.214653 3339.0 82.041481 4245.0 83.049339 7485.0 91.054482 14191.0 93.033569 54992.0 94.041527 30374.0 95.012894 22806.0 95.049232 169985.0 97.064911 25757.0 99.044243 5741.0 103.054291 36908.0 104.271843 4098.0 105.070068 37121.0 107.049263 15368.0 107.085342 4125.0 108.020653 8177.0 109.028267 14463.0 109.064667 36309.0 110.036346 14054.0 111.044167 87931.0 113.059731 6806.0 113.862709 3378.0 118.041344 65352.0 121.028343 39812.0 121.064796 85311.0 122.03611 22791.0 123.008072 6573.0 123.04406 60130.0 124.698158 2979.0 125.023697 3560.0 125.0597 130133.0 133.064758 640852.0 135.043762 17256.0 135.080353 3394.0 136.015198 4481.0 137.023239 6904.0 137.05983 30304.0 138.031113 264367.0 141.054535 38995.0 147.080383 6753.0 149.023148 20503.0 151.039047 101053.0 151.075806 4786.0 153.054977 45555.0 154.025864 4807.0 155.033737 17023.0 157.951279 3693.0 161.059692 793250.0 166.026062 272795.0 167.035034 4103.0 167.814026 3022.0 178.398956 3389.0 180.421143 6954.0 181.049469 6301984.0 181.681351 7404.0 184.03656 381254.0 199.05954 26600.0 273.112183 6987.0 299.090149 3863.0 300.100006 5171.0 315.122101 2670473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115597 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)cc2OC)c(O)c1 INCHI=InChI=1S/C18H18O5/c1-21-13-7-8-15(17(20)10-13)16(19)9-5-12-4-6-14(22-2)11-18(12)23-3/h4-11,20H,1-3H3/b9-5+ INCHIAUX=ZTIPWOFLPVWZDX-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115597 SCANS=13163 71.413757 2183.0 125.020523 11453.0 157.954086 2604.0 166.219528 2108.0 169.028656 10228.0 179.496521 2531.0 203.031082 3805.0 211.226776 3872.0 249.182755 4633.0 337.10379 263339.0 337.231537 24050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115598 PEPMASS=195.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-chloroquinazoline-2,4-diamine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1[nH]c(=N)c2c(Cl)cccc2[nH]1 INCHI=InChI=1S/C8H7ClN4/c9-4-2-1-3-5-6(4)7(10)13-8(11)12-5/h1-3H,(H4,10,11,12,13) INCHIAUX=VEVDQDKAMWPQSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115598 SCANS=13164 52.094372 22599.0 59.25927 23260.0 60.543251 29085.0 102.509529 23879.0 104.29644 38344.0 115.029137 169476.0 118.05275 27099.0 142.039597 116500.0 143.047775 1004941.0 151.005447 379566.0 153.021118 1721647.0 159.066086 110692.0 160.049957 84722.0 160.07402 51221.0 178.016479 23618028.0 194.034988 35517.0 195.042999 116923864.0 195.76709 27611.0 196.026855 5071612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115599 PEPMASS=323.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)-3-hydroquinazolin-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14N2O4/c21-15(12-5-6-16-17(9-12)24-8-7-23-16)10-20-11-19-14-4-2-1-3-13(14)18(20)22/h1-6,9,11H,7-8,10H2 INCHIAUX=ILEYTZZTYFIPGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115599 SCANS=13165 50.015671 3617.0 51.023411 12161.0 51.45512 3010.0 53.03904 52690.0 55.01825 12946.0 65.038742 3671.0 67.054741 5087.0 77.038651 37102.0 79.05452 4237.0 81.033661 3719.0 90.705612 3042.0 91.054268 158774.0 93.069817 179565.0 95.049072 27849.0 103.054039 72853.0 104.049423 6148.0 105.033257 97209.0 105.042343 3932.0 105.04483 5195.0 120.044029 18258.0 120.055527 2883.0 121.064583 435385.0 123.043762 281814.0 129.044479 33028.0 130.028595 59284.0 131.048965 112539.0 132.044098 63479.0 134.036377 5562.0 137.059723 4626.0 137.200882 3522.0 147.055023 547701.0 149.059464 3713166.0 159.054871 20108.0 160.062912 15227.0 163.03833 90167.0 163.05188 5941.0 164.070206 14614.0 182.059937 5462.0 192.050629 6661.0 210.05394 24420.0 211.129532 3471.0 238.048645 7376.0 238.17897 3735.0 239.08075 4152.0 249.063736 3433.0 266.080444 512130.0 267.074982 43446.0 284.097382 3674.0 295.106445 4651.0 300.147217 15054.0 308.361267 3313.0 323.101654 2962949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115600 PEPMASS=345.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)-3-hydroquinazolin-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14N2O4/c21-15(12-5-6-16-17(9-12)24-8-7-23-16)10-20-11-19-14-4-2-1-3-13(14)18(20)22/h1-6,9,11H,7-8,10H2 INCHIAUX=ILEYTZZTYFIPGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115600 SCANS=13166 57.179451 2041.0 67.712112 2513.0 84.959808 2152.0 104.282913 2266.0 219.073868 2353.0 269.116058 2371.0 345.083588 824772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115601 PEPMASS=345.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{[(2-hydroxyethyl)methylamino]methyl}(4,5,6,7-tetrahydrobenzo[b]thiophen- 2-yl))benzamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CCO)Cc1c(N=C(O)c2ccccc2)sc2c1CCCC2 INCHI=InChI=1S/C19H24N2O2S/c1-21(11-12-22)13-16-15-9-5-6-10-17(15)24-19(16)20-18(23)14-7-3-2-4-8-14/h2-4,7-8,22H,5-6,9-13H2,1H3,(H,20,23) INCHIAUX=XMDWWEPHRZWNMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115601 SCANS=13167 50.015671 29923.0 51.02338 31345.0 53.039188 37249.0 55.71756 3182.0 56.050011 16003.0 58.065681 637151.0 76.076103 2620649.0 77.038803 59032.0 81.033798 45685.0 82.391823 5180.0 91.054573 29539.0 95.049332 164752.0 104.754768 5625.0 105.033607 10841566.0 105.313713 7359.0 118.065063 5341.0 132.30629 3912.0 136.198196 4369.0 139.058197 5639.0 157.964066 3640.0 167.052612 25488.0 192.047897 199956.0 236.107468 39242.0 270.094543 4586586.0 345.163696 68321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115602 PEPMASS=367.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{[(2-hydroxyethyl)methylamino]methyl}(4,5,6,7-tetrahydrobenzo[b]thiophen- 2-yl))benzamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CCO)Cc1c(N=C(O)c2ccccc2)sc2c1CCCC2 INCHI=InChI=1S/C19H24N2O2S/c1-21(11-12-22)13-16-15-9-5-6-10-17(15)24-19(16)20-18(23)14-7-3-2-4-8-14/h2-4,7-8,22H,5-6,9-13H2,1H3,(H,20,23) INCHIAUX=XMDWWEPHRZWNMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115602 SCANS=13168 50.525791 2521.0 52.71188 2639.0 66.74057 2126.0 70.731262 2808.0 81.560783 2172.0 82.393211 2724.0 98.057823 57736.0 104.2836 2473.0 136.201416 2770.0 146.622726 2624.0 149.381241 2392.0 157.966095 2666.0 191.823715 2463.0 292.076721 1132724.0 310.087433 33398.0 333.103271 44478.0 367.145111 226156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115603 PEPMASS=343.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-{[(2-hydroxyethyl)methylamino]methyl}(4,5,6,7-tetrahydrobenzo[b]thiophen- 2-yl))benzamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CCO)Cc1c(N=C(O)c2ccccc2)sc2c1CCCC2 INCHI=InChI=1S/C19H24N2O2S/c1-21(11-12-22)13-16-15-9-5-6-10-17(15)24-19(16)20-18(23)14-7-3-2-4-8-14/h2-4,7-8,22H,5-6,9-13H2,1H3,(H,20,23) INCHIAUX=XMDWWEPHRZWNMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115603 SCANS=13169 61.953251 2472.0 66.750633 2408.0 70.593689 2234.0 92.389076 2635.0 128.686951 2385.0 136.228012 2991.0 141.52478 2398.0 164.05397 8987.0 167.546539 2198.0 208.373688 2689.0 209.542404 2280.0 220.668625 2740.0 259.276398 2466.0 270.096375 10797.0 289.134552 2457.0 299.122528 3259.0 342.981598 3376.0 343.148193 156077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115604 PEPMASS=329.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=CC(=O)c1ccccc1OC INCHI=InChI=1S/C19H20O5/c1-21-16-8-6-5-7-14(16)15(20)10-9-13-11-18(23-3)19(24-4)12-17(13)22-2/h5-12H,1-4H3/b10-9+ INCHIAUX=UHEDFYFRQUCDLX-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115604 SCANS=13170 50.015701 11828.0 51.023529 5291.0 53.039181 34570.0 55.018391 120791.0 55.054852 24991.0 63.023602 24135.0 64.031326 10382.0 65.039017 66648.0 66.04715 6177.0 67.054932 5883.0 68.026131 219545.0 68.997581 113975.0 69.033783 10474.0 71.013542 8945.0 75.044487 22750.0 76.031464 6812.0 77.038673 74019.0 78.046997 13785.0 79.018227 114597.0 79.054626 416386.0 80.347771 5581.0 81.033813 109068.0 81.070442 6491.0 83.049507 35185.0 85.028793 12224.0 91.054497 365101.0 92.025841 488218.0 93.033371 6914.0 93.070236 105861.0 95.049362 443258.0 96.020714 45824.0 98.03611 8363.0 98.984383 170897.0 101.059967 54524.0 102.427116 5343.0 103.054352 74757.0 104.271446 6138.0 105.033188 13199.0 105.036812 6791.0 105.044937 100412.0 105.069992 74001.0 106.041397 30273.0 107.012337 9180.0 107.049271 207582.0 108.056953 10471.0 109.028847 6358.0 109.06498 45718.0 110.036797 10154.0 111.007423 7648.0 111.04406 51041.0 115.054413 26151.0 117.033867 7440.0 118.041496 46499.0 118.639198 5602.0 119.049469 53359.0 119.059692 7641.0 120.02121 10600.0 121.064934 2856079.0 123.04409 104608.0 124.051903 34394.0 125.059853 1063067.0 131.049362 33999.0 133.064911 223250.0 134.072662 47420.0 134.638855 10115.0 135.04422 18520252.0 135.451508 7277.0 136.052277 22101.0 137.060333 7731.0 138.067337 50079.0 139.039612 8354.0 139.075699 94218.0 140.04718 11506.0 141.054749 36649.0 144.0569 28011.0 145.028397 6050.0 145.064758 94309.0 146.035782 43443.0 147.044281 64746.0 147.080963 7369.0 148.051758 30946.0 149.023163 29395.0 149.05986 717639.0 150.067581 70674.0 151.03978 22309.0 151.075424 128397.0 152.046951 13637.0 152.061371 6496.0 153.055206 53066.0 154.062698 39908.0 155.07048 22246.0 159.080322 46971.0 161.05983 502563.0 162.06752 113271.0 163.039062 419105.0 163.074905 68401.0 165.054581 25287.0 165.069962 26344.0 165.091141 70662.0 167.070602 166948.0 167.084763 11877.0 168.078491 10087.0 169.06665 18212.0 169.086151 48570.0 171.080704 13096.0 173.035431 6254.0 174.068771 8021.0 174.992386 6654.0 175.038864 21925.0 177.054703 44577.0 178.062576 925009.0 179.070312 96227.0 180.05748 13658.0 181.064804 31302.0 182.073471 9308.0 183.079666 24150.0 184.088669 33307.0 185.096069 11978.0 190.061722 41902.0 191.03392 1190651.0 193.049744 6064.0 193.086472 12514.0 194.073502 6256.0 195.065125 430165.0 195.081451 154303.0 196.088074 73939.0 197.059555 34612.0 197.096161 29865.0 198.052704 9809.0 199.07547 10083.0 201.091888 7520.0 205.050598 13270.0 206.05748 2193560.0 209.073395 10877.0 210.068726 11334.0 211.074875 64404.0 212.083405 101264.0 213.091171 30180.0 221.080887 1453906.0 223.075409 12829.0 224.083206 55556.0 225.053391 12236.0 225.090973 36554.0 227.106781 109878.0 229.086121 13397.0 237.090103 45573.0 239.070526 44951.0 239.106277 11163.0 240.077377 57207.0 241.086655 63182.0 243.101501 25081.0 252.997055 6366.0 253.085098 77421.0 254.090927 40825.0 255.068954 10320.0 255.101151 118075.0 256.109558 58049.0 257.08194 12718.0 259.133392 34179.0 265.084045 59570.0 267.06543 20369.0 267.101593 29912.0 268.072021 57557.0 269.115753 6058.0 271.096008 44250.0 272.103943 25660.0 281.080536 92016.0 282.087463 48943.0 283.060699 21629.0 283.095306 147819.0 286.120941 10460.0 287.127563 2660049.0 297.111481 279939.0 298.117249 8854.0 299.092072 33401.0 306.036987 6400.0 311.127228 9134.0 313.072601 9315.0 314.114868 36443.0 329.104645 340583.0 329.138153 8786749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115605 PEPMASS=351.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=CC(=O)c1ccccc1OC INCHI=InChI=1S/C19H20O5/c1-21-16-8-6-5-7-14(16)15(20)10-9-13-11-18(23-3)19(24-4)12-17(13)22-2/h5-12H,1-4H3/b10-9+ INCHIAUX=UHEDFYFRQUCDLX-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115605 SCANS=13171 56.965248 16030.0 83.640762 2604.0 84.960007 2384.0 104.277229 2701.0 104.477509 2395.0 104.752724 2389.0 119.734947 2298.0 157.952042 2797.0 165.396072 2441.0 184.004089 5602.0 209.01207 9484.0 210.016083 3530.0 219.036621 2317.0 243.989899 4322.0 252.267838 2642.0 274.979858 3272.0 285.04129 3779.0 296.029144 4342.0 297.111481 39568.0 301.668457 2500.0 308.907379 2717.0 314.042389 5465.0 327.05191 3793.0 328.058289 35111.0 337.104309 13454.0 345.061523 4544.0 346.06665 45747.0 351.119965 546185.0 364.078705 9055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115606 PEPMASS=271.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-ethoxyphenyl)-3-(2-fluorophenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C=Cc2ccccc2F)cc1 INCHI=InChI=1S/C17H15FO2/c1-2-20-15-10-7-14(8-11-15)17(19)12-9-13-5-3-4-6-16(13)18/h3-12H,2H2,1H3/b12-9+ INCHIAUX=XLROXJKHOIAHTM-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115606 SCANS=13172 50.015968 164834.0 51.023941 27900.0 55.018551 63852.0 63.023529 28676.0 65.038986 785471.0 68.997978 153145.0 69.014397 30404.0 71.013542 169250.0 71.221451 29183.0 73.943611 27963.0 75.023087 392829.0 77.038933 1750030.0 79.018143 88469.0 81.033997 52713.0 89.785973 30399.0 91.054398 2286814.0 93.033989 38015.0 93.070221 122958.0 95.049332 368620.0 97.04493 1187595.0 101.038322 456572.0 105.033951 180162.0 105.044853 33268.0 107.049393 42557.0 109.028603 53771.0 109.04496 340580.0 111.044189 536323.0 115.393738 31070.0 118.639412 32110.0 119.049248 2495565.0 121.028999 22095326.0 121.044762 47928416.0 121.391617 29281.0 125.039726 2080056.0 129.044708 2682445.0 131.049438 158180.0 133.044357 40464.0 139.055695 34867.0 144.847 36205.0 147.04422 1229975.0 147.080078 237624.0 148.569168 42484.0 149.039795 77925432.0 149.058731 3571572.0 149.513779 31560.0 153.07019 46208.0 157.955261 30617.0 159.060364 37022.0 162.071106 317628.0 165.069412 39085.0 167.086136 58739.0 173.075974 54029.0 175.05983 33987.0 175.075394 241160.0 176.062546 134352.0 177.069733 561133.0 181.065445 56021.0 181.101959 34037.0 183.060608 327464.0 195.081573 44755.0 196.068085 447531.0 197.076035 2896620.0 199.054626 68324.0 200.06311 56904.0 201.070251 38850.0 205.062744 34032.0 209.07634 119009.0 209.356888 65257.0 213.072006 40765.0 214.076828 108397.0 215.08728 142092.0 223.07576 173909.0 225.070816 1785589.0 227.085434 36691.0 228.057404 572743.0 241.065048 36200.0 242.072739 116835.0 243.081223 2893943.0 253.101837 526143.0 271.11264 60966532.0 272.273651 38134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115607 PEPMASS=293.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-ethoxyphenyl)-3-(2-fluorophenyl)prop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C=Cc2ccccc2F)cc1 INCHI=InChI=1S/C17H15FO2/c1-2-20-15-10-7-14(8-11-15)17(19)12-9-13-5-3-4-6-16(13)18/h3-12H,2H2,1H3/b12-9+ INCHIAUX=XLROXJKHOIAHTM-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115607 SCANS=13173 57.725269 2224.0 59.898739 1944.0 73.947456 2374.0 78.92144 2095.0 80.388779 2055.0 84.96006 18030.0 102.046227 8318.0 102.970139 2984.0 104.277428 2445.0 118.634827 1979.0 137.015396 34306.0 149.023727 3638.0 165.010315 46005.0 215.241058 2843.0 220.616104 2738.0 258.748596 2353.0 293.069672 16634.0 293.095337 25939.0 293.173431 3825.0 293.208069 15929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115608 PEPMASS=182.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)guanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(=N)[nH]c2[nH]cnc12 INCHI=InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) INCHIAUX=YEGKYFQLKYGHAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115608 SCANS=13174 55.945869 21088.0 68.380623 3677.0 74.006157 27756.0 80.024696 79070.0 82.040222 18171.0 83.024529 3381.0 92.024406 41579.0 92.369423 3999.0 96.055489 4045.0 96.971817 9054.0 99.935387 4476.0 107.035309 497357.0 108.042923 27213.0 109.050926 311219.0 109.05957 7340.0 110.034737 20674.0 112.966927 38491.0 113.017082 4300.0 115.020607 3798.0 117.94561 18728.0 119.035187 8911.0 121.051102 91064.0 123.067429 4296.0 125.003807 38305.0 126.0121 50858.0 128.045471 26078.0 130.977951 5888.0 133.038437 5028.0 133.645813 5102.0 134.046188 8332882.0 135.03038 19947.0 135.053848 18593.0 135.995285 5485.0 136.061752 27003.0 137.045853 23433.0 140.026871 32117.0 148.061493 69923.0 149.069611 139349.0 149.998825 47169.0 151.007339 21940.0 152.056381 80291.0 157.972031 4180.0 158.974075 8176.0 165.023087 717843.0 167.026108 972635.0 181.041321 6125.0 181.416534 7850.0 182.049576 14207221.0 182.686005 6472.0 183.033707 37976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115609 PEPMASS=204.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)guanine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(=N)[nH]c2[nH]cnc12 INCHI=InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) INCHIAUX=YEGKYFQLKYGHAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115609 SCANS=13175 50.392792 2195.0 55.154499 1820.0 59.930729 3757.0 66.635536 2181.0 66.737007 2082.0 82.390793 3089.0 84.960022 43758.0 102.970421 4739.0 116.951729 10448.0 118.64196 2269.0 134.96257 3366.0 136.19664 2612.0 144.758163 2271.0 162.973038 2189.0 176.671997 2099.0 180.95546 4689.0 180.984238 15219.0 200.656158 2063.0 204.031677 160173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115610 PEPMASS=180.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(Methylthio)guanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(=N)[nH]c2[nH]cnc12 INCHI=InChI=1S/C6H7N5S/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3,7,8,9,10,11) INCHIAUX=YEGKYFQLKYGHAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115610 SCANS=13176 66.009377 35184.0 77.481773 2460.0 82.4104 2763.0 87.925049 14772.0 92.38884 2430.0 103.479233 1907.0 103.92025 31072.0 104.296768 2457.0 104.928093 13781.0 105.021141 8367.0 105.936081 2564.0 118.672691 2294.0 123.946083 9382.0 132.031738 393018.0 157.991379 3523.0 165.011612 94509.0 180.035156 304946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115611 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115611 SCANS=13177 56.05024 3627235.0 69.04541 19236022.0 83.061073 12331643.0 84.265167 633781.0 84.92524 610190.0 87.716293 556407.0 91.85791 518305.0 109.040077 4395781.0 110.071617 63361548.0 110.53743 602661.0 111.055656 2978789.0 112.087044 644030.0 115.198189 558833.0 123.043053 3005516.0 138.066254 309927232.0 180.065582 1125612.0 181.072006 648663.0 185.01004 648612.0 195.087677 356951520.0 210.675507 1043330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115612 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115612 SCANS=13178 56.049961 16561.0 57.04501 3661.0 68.812363 2485.0 69.045059 133902.0 81.044884 3185.0 82.052773 3318.0 83.060516 95256.0 92.379494 2964.0 97.039467 14546.0 104.287262 3618.0 108.055367 3141.0 108.178192 2461.0 109.039543 29828.0 110.07119 426192.0 111.055283 29313.0 114.693031 2839.0 123.04274 31313.0 138.066132 2109049.0 156.076736 3282.0 180.064026 10623.0 181.072113 5928.0 185.404175 2985.0 195.087433 2308006.0 209.291016 5451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115613 PEPMASS=195.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2C)n(C)c1=O INCHI=InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 INCHIAUX=RYYVLZVUVIJVGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115613 SCANS=13179 56.049858 51620.0 57.04512 3393.0 61.011131 7398.0 67.029457 3158.0 69.044998 313894.0 70.029121 3753.0 78.997337 6181.0 81.044907 24154.0 82.052673 6473.0 83.060471 233621.0 86.003754 3738.0 95.82708 2734.0 97.007698 14145.0 97.03952 28215.0 106.991798 5670.0 108.055573 7513.0 109.039513 82726.0 110.071129 1018546.0 111.055161 52863.0 116.005081 4216.0 116.985527 3790.0 122.071373 4944.0 123.042503 61710.0 125.002647 17611.0 131.631027 3875.0 134.995636 3527.0 135.066391 7422.0 136.04953 3055.0 136.194458 3121.0 138.066025 4835421.0 139.000259 5836.0 141.016052 11635.0 151.098129 13876.0 156.076752 12794.0 157.010818 78922.0 166.995483 28036.0 174.037659 6154.0 180.063919 19772.0 181.071564 19888.0 185.005539 60589.0 194.769516 3668.0 195.087311 5584456.0 212.999893 4437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115614 PEPMASS=321.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(11S)-14-ethyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17> ]octadeca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(CC)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C21H24N2O/c1-3-14-12-23(4-2)10-9-21-17-7-5-6-8-18(17)22-20(21)16(13-24)15(14)11-19(21)23/h3,5-8,13,15,19H,4,9-12H2,1-2H3/p+1/b14-3+/t15-,19?,21?,23?/m0/s1 INCHIAUX=IPBVRFAPNWZMGD-WPHWCCCISA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115614 SCANS=13180 53.038921 3683.0 55.054771 13081.0 56.049961 45190.0 57.069969 3662.0 57.472038 3054.0 58.065559 64880.0 67.054497 5777.0 68.049828 30409.0 70.065338 18913.0 72.08107 73638.0 72.674187 2895.0 79.054443 15341.0 81.070061 30918.0 82.065079 12367.0 82.070129 2699.0 83.049149 4190.0 83.085838 3764.0 84.080948 214670.0 91.054382 17934.0 93.069847 18995.0 94.064468 3091.0 95.085274 11903.0 96.080803 76704.0 97.088852 3113.0 98.096222 6031.0 105.069939 25534.0 106.06498 6786.0 107.049477 3118.0 107.085228 7019.0 108.080437 14586.0 109.064796 5497.0 118.06498 5768.0 119.085403 12457.0 122.095932 7158.0 124.111794 4125.0 126.127617 43676.0 129.069977 5219.0 130.065002 92904.0 130.076172 3457.0 131.0728 5274.0 132.080566 11486.0 133.064438 5908.0 134.096588 3674.0 135.104004 3582.0 136.111542 20857.0 138.127579 5366.0 143.072479 14210.0 144.080856 56425.0 148.112366 3341.0 150.127319 19390.0 154.064957 16804.0 155.073074 4990.0 156.080582 53491.0 158.06044 6953.0 158.096207 18295.0 162.127136 6673.0 167.072708 136495.0 168.080643 324447.0 169.075424 37335.0 169.08873 7954.0 170.060028 17940.0 170.096542 18382.0 172.075272 6984.0 173.808456 3392.0 178.12265 3639.0 180.08046 289312.0 181.088272 64129.0 182.059448 12037.0 182.083023 42681.0 182.09903 57957.0 183.068039 34960.0 183.08905 3682.0 184.074951 25614.0 186.090439 12440.0 190.122299 16148.0 191.072281 27378.0 192.080643 45102.0 193.088318 38601.0 194.096375 121445.0 195.104538 14605.0 196.076553 38290.0 196.096359 3421.0 196.112122 77038.0 197.107101 211235.0 198.090622 4074.0 199.122574 19080.0 204.08136 27335.0 205.08873 75832.0 206.097244 77255.0 207.104889 85634.0 208.078705 22898.0 208.112289 89198.0 209.084625 7323.0 209.104691 11538.0 209.121628 12914.0 210.090759 13758.0 210.11496 37221.0 211.122482 14627.0 212.130569 15381.0 217.088364 32151.0 218.096344 67597.0 219.104599 56036.0 220.074387 15573.0 220.111832 196744.0 221.084198 22408.0 221.120499 53864.0 221.658035 4063.0 222.09259 28469.0 222.127548 207952.0 223.099823 4097.0 223.120407 24069.0 224.106445 6607.0 224.143936 6256.0 225.138931 4146.0 230.096603 6152.0 231.104248 22020.0 232.111816 54723.0 233.120193 40330.0 234.093002 21507.0 234.128647 49472.0 235.09816 34807.0 235.123688 39744.0 236.10675 15952.0 236.142624 91665.0 237.1017 7414.0 237.138474 19689.0 238.107758 4246.0 238.15863 16679.0 239.117584 12262.0 239.146973 3556.0 240.124573 4202.0 243.10463 5528.0 245.117386 6291.0 246.127945 24363.0 247.124023 16969.0 248.107315 13679.0 248.142731 62175.0 249.113007 10083.0 249.139099 25989.0 250.121994 65282.0 250.157578 25274.0 252.138168 37760.0 258.12561 5216.0 259.122253 7197.0 260.141907 5151.0 261.139069 6815.0 262.119049 4134.0 263.122528 4656.0 263.153961 30995.0 264.137115 31578.0 264.164673 6148.0 265.134552 5660.0 266.154724 20754.0 267.148438 4439.0 273.137573 21199.0 274.14621 12387.0 275.153595 13325.0 276.13858 5172.0 277.135406 7106.0 277.169556 10761.0 278.150391 5943.0 287.151337 22345.0 288.161682 6222.0 292.157471 4190.0 292.192322 16014.0 293.168488 4305.0 293.20047 27385.0 303.184723 21082.0 313.138458 3199.0 321.195435 2901134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115615 PEPMASS=355.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(11S)-14-ethyl-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17> ]octadeca-2,4,6,9-tetraene-10-carbaldehyde, iodide CollisionEnergy:205060" [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C[N+]2(CC)CCC34C(=Nc5ccccc53)C(=CO)C1CC42 INCHI=InChI=1S/C21H24N2O/c1-3-14-12-23(4-2)10-9-21-17-7-5-6-8-18(17)22-20(21)16(13-24)15(14)11-19(21)23/h3,5-8,13,15,19H,4,9-12H2,1-2H3/p+1/b14-3+/t15-,19?,21?,23?/m0/s1 INCHIAUX=IPBVRFAPNWZMGD-WPHWCCCISA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115615 SCANS=13181 53.93306 1968.0 54.610779 2383.0 66.746681 2334.0 73.959137 2588.0 79.451309 2177.0 92.38118 2692.0 98.040131 2078.0 136.214218 3050.0 154.100723 2561.0 208.112823 3241.0 223.10025 4209.0 229.188736 2553.0 232.68837 2727.0 263.156036 3002.0 291.150146 85367.0 355.158173 5158.0 364.299683 2701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115616 PEPMASS=408.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-chlorophenyl)amino]-3-(4-ethylpheny l)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C24H22ClNO3/c1-2-16-3-5-17(6-4-16)21(26-20-10-8-19(25)9-11-20)14-22(27)18-7-12-23-24(13-18)29-15-28-23/h3-13,21,26H,2,14-15H2,1H3 INCHIAUX=ZAEJMEASFPTBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115616 SCANS=13182 51.02343 6529.0 53.002708 32698.0 55.01828 28289.0 65.038918 113545.0 66.020569 2895.0 66.747543 3281.0 67.018066 5237.0 67.110252 2693.0 68.993767 4706.0 68.99749 82239.0 69.033432 3476.0 73.778343 2862.0 82.406723 3713.0 86.999718 6460.0 95.012787 75554.0 106.04911 3051.0 112.089691 2819.0 114.173553 2873.0 117.069717 11851.0 125.023178 20113.0 131.085312 5586.0 136.22438 3533.0 138.010391 365884.0 139.005707 12031.0 139.039062 13266.0 149.023239 3321603.0 172.104935 3172.0 180.08049 5621.0 207.949631 3304.0 209.119614 4640.0 214.040344 3494.0 216.319427 3124.0 229.064743 19954.0 239.106827 6325.0 244.088409 919026.0 281.117188 24207.0 349.322388 3340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115617 PEPMASS=442.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-chlorophenyl)amino]-3-(4-ethylpheny l)propan-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C24H22ClNO3/c1-2-16-3-5-17(6-4-16)21(26-20-10-8-19(25)9-11-20)14-22(27)18-7-12-23-24(13-18)29-15-28-23/h3-13,21,26H,2,14-15H2,1H3 INCHIAUX=ZAEJMEASFPTBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115617 SCANS=13183 83.995781 2573.0 104.317093 2869.0 109.199783 2271.0 112.788139 2337.0 114.992897 2113.0 118.686996 2870.0 196.108963 2604.0 392.469208 2861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115618 PEPMASS=452.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-chlorophenyl)amino]-3-(4-ethylpheny l)propan-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C24H22ClNO3/c1-2-16-3-5-17(6-4-16)21(26-20-10-8-19(25)9-11-20)14-22(27)18-7-12-23-24(13-18)29-15-28-23/h3-13,21,26H,2,14-15H2,1H3 INCHIAUX=ZAEJMEASFPTBLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115618 SCANS=13184 66.763496 3081.0 92.404587 3069.0 112.985733 9568.0 126.011398 10746.0 185.656509 2614.0 316.882812 2714.0 375.702545 2345.0 422.748291 2491.0 451.983429 3640.0 454.263184 3004.0 513.069397 2603.0 516.768677 2508.0 695.208984 3331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115619 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115619 SCANS=13185 58.769878 630251.0 89.039062 4846218.0 94.366699 629351.0 98.651222 636178.0 109.590263 601722.0 116.049797 12232666.0 144.044388 4761842.0 162.055008 600187968.0 190.049866 208541232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115620 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115620 SCANS=13186 54.21735 177248.0 61.27739 185350.0 68.271973 186352.0 74.144577 219828.0 83.033173 194238.0 101.034767 212611.0 102.034767 1083991.0 104.304077 327573.0 116.050453 368238.0 144.045502 207923232.0 159.032043 1443849.0 188.035339 7800763.0 188.054245 255466.0 209.843552 725117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115621 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115621 SCANS=13187 78.506081 3105.0 84.959663 13247.0 89.038658 57089.0 92.380707 4123.0 116.049408 190907.0 117.033409 7196.0 120.044418 4725.0 134.059921 16182.0 139.008484 4907.0 144.043945 38937.0 148.955612 4556.0 161.04776 3223.0 161.522949 6025.0 162.054916 7823513.0 162.590469 6589.0 164.058807 14087.0 167.003815 4845.0 185.070801 13058.0 190.049789 3035039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115622 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115622 SCANS=13188 56.353519 2078.0 59.549709 2430.0 65.998283 11548.0 66.755547 3490.0 77.06469 2307.0 92.050591 3123.0 99.925423 3679.0 102.034851 26744.0 104.026581 2504.0 108.263977 2473.0 112.524048 2483.0 116.050873 12757.0 144.045593 4286784.0 159.03273 75023.0 160.040176 4974.0 188.0354 152006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115623 PEPMASS=377.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115623 SCANS=13189 52.740349 11988.0 52.877541 12097.0 54.45097 12401.0 58.591461 13015.0 104.300842 12894.0 118.670547 15219.0 144.045486 1223528.0 157.991791 13712.0 182.831635 12362.0 188.035446 500422.0 208.8992 55918.0 208.919022 14545.0 297.549957 11896.0 384.416199 12888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115624 PEPMASS=207.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115624 SCANS=13190 51.02396 3172.0 56.05022 2974.0 78.034523 288672.0 78.26712 3116.0 80.050163 54498.0 82.40461 3333.0 84.045059 1234305.0 84.815613 2865.0 92.383499 3090.0 96.044884 86280.0 96.088753 3187.0 96.855988 3052.0 103.359657 3318.0 104.04953 7260.0 105.142418 2828.0 106.029213 865453.0 108.044693 19426.0 111.031723 15306.0 119.060478 5929.0 119.732841 3011.0 122.060417 22880.0 124.039597 204571.0 132.044647 31367.0 134.059952 4106.0 146.060135 3281.0 147.054779 5876.0 148.075684 46882.0 162.05571 4586.0 162.091217 3547.0 163.086441 33688.0 174.079544 4092.0 176.095322 3483.0 207.076645 75406.0 207.111847 34485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115625 PEPMASS=212.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115625 SCANS=13191 58.47953 1882.0 58.960979 8405.0 61.011059 2802.0 72.937401 2819.0 75.323967 2089.0 84.959908 2506.0 90.947487 2373.0 93.850304 2462.0 96.004738 2219.0 134.920197 2811.0 152.930786 2620.0 168.041443 14572.0 212.03157 54560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115626 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2-methoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2OC)N1 INCHI=InChI=1S/C20H20N2O3/c1-24-17-10-6-4-8-13(17)18-19-14(11-16(22-18)20(23)25-2)12-7-3-5-9-15(12)21-19/h3-10,16,18,21-22H,11H2,1-2H3 INCHIAUX=HEJJVRDMWRVRCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115626 SCANS=13192 57.402512 9218.0 60.044842 95968.0 63.244732 8050.0 66.25132 8118.0 71.015518 8753.0 84.960052 11590.0 88.039383 1778253.0 91.054207 230049.0 93.069832 52087.0 103.054138 49146.0 104.048981 43371.0 105.06926 70600.0 106.041443 13124.0 107.048927 159334.0 109.064491 39012.0 115.054123 394857.0 116.049156 16695.0 117.057732 17956.0 117.069672 122295.0 118.064827 11627.0 119.048737 63403.0 121.05407 37581.0 121.064629 883966.0 129.069824 38763.0 130.064941 1388864.0 133.064636 147722.0 136.075638 633892.0 136.194366 14867.0 140.049286 17763.0 142.064987 752974.0 143.072922 371128.0 144.080612 13471907.0 145.05162 57786.0 145.064575 183036.0 146.059723 22238.0 148.075684 63221.0 156.080505 40649.0 157.089264 13014.0 158.072479 70981.0 160.075455 1326779.0 161.047531 12973.0 167.072739 16718.0 168.773834 10064.0 169.075974 40681.0 170.059311 127219.0 176.070755 83779.0 178.077087 9777.0 180.080353 40179.0 183.079239 37733.0 188.072754 16486.0 190.077301 49063.0 191.086151 86883.0 192.079529 90005.0 194.07225 38819.0 195.079712 19554.0 197.096725 13320.0 202.086731 196959.0 203.086044 20697.0 204.080368 410093.0 205.066559 20478.0 205.088699 104624.0 206.096161 566785.0 207.103851 980446.0 208.092346 210361.0 209.095459 40443.0 216.080765 15354.0 217.088181 1216009.0 217.264893 9647.0 218.073883 199913.0 218.095901 4062480.0 219.103806 1485354.0 220.075256 1621964.0 220.113144 48252.0 221.094528 16256.0 222.126663 19225.0 223.11142 243694.0 233.083359 388584.0 234.090729 2111542.0 235.098648 3127307.0 236.10643 755869.0 247.095993 12735.0 248.106506 1171815.0 249.114685 205333.0 250.122086 20582798.0 251.115463 11585.0 260.1073 21097.0 277.133118 57130.0 305.127686 52066.0 317.495422 11802.0 320.128296 53006.0 337.153748 4187382.0 337.603882 10612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115627 PEPMASS=359.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2-methoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2OC)N1 INCHI=InChI=1S/C20H20N2O3/c1-24-17-10-6-4-8-13(17)18-19-14(11-16(22-18)20(23)25-2)12-7-3-5-9-15(12)21-19/h3-10,16,18,21-22H,11H2,1-2H3 INCHIAUX=HEJJVRDMWRVRCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115627 SCANS=13193 51.372959 2748.0 92.373482 2572.0 101.957947 2257.0 104.27951 2585.0 110.021187 264243.0 194.787521 2563.0 272.104523 28813.0 335.847382 2760.0 359.135834 1155638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115628 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(6,7-dimethoxy(1,2,3,4-tetrahydroisoquinolyl))phenyl]dimethylamine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1ccc(N(C)C)cc1)NCC2 INCHI=InChI=1S/C19H24N2O2/c1-21(2)15-7-5-13(6-8-15)19-16-12-18(23-4)17(22-3)11-14(16)9-10-20-19/h5-8,11-12,19-20H,9-10H2,1-4H3 INCHIAUX=NCRQQAJAESRBPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115628 SCANS=13194 54.979919 5025.0 73.963921 5126.0 84.960136 8165.0 89.038681 4747.0 91.054123 109093.0 103.054497 5469.0 105.069977 19488.0 106.065048 20897.0 107.072952 9446.0 115.054291 10430.0 117.057503 32601.0 118.065033 87834.0 120.08065 9928.0 121.087837 6040.0 122.096268 67224.0 130.065033 443455.0 131.050003 9272.0 131.072617 72583.0 132.056656 47634.0 132.080734 51157.0 132.6763 4832.0 133.064728 196208.0 134.060013 177322.0 134.096329 1697650.0 135.080795 7747.0 145.051941 50114.0 145.06488 19188.0 146.059952 7961075.0 146.516953 5600.0 147.067398 65003.0 148.075409 70489.0 149.023834 15086.0 149.107239 200503.0 150.067444 102058.0 151.07547 19871.0 158.059982 10500.0 158.095917 49155.0 159.067886 36833.0 160.051376 71838.0 160.075699 1645517.0 160.542007 6033.0 160.556824 22098.0 161.083389 25317392.0 161.612427 24076.0 162.054626 574728.0 162.09053 168811.0 163.062225 19246.0 165.090698 153388.0 165.105713 8238.0 174.054489 40786.0 175.059845 66664.0 175.076721 107953.0 176.070389 296941.0 176.087601 10260.0 177.078247 845437.0 190.08609 379425.0 190.102463 8213.0 191.092896 11007.0 191.414902 8289.0 192.101639 15738226.0 192.793335 7640.0 222.127594 26052.0 234.126434 43158.0 237.091217 24204.0 238.12207 11837.0 250.122253 568990.0 250.597061 5733.0 252.111969 6802.0 252.137314 36384.0 264.137451 20929.0 265.145477 529066.0 266.11496 34772.0 267.123932 6119.0 280.132355 84758.0 281.138489 33792.0 284.163452 6388.0 296.16394 789752.0 312.179199 8900.0 313.190155 445379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115629 PEPMASS=157.099 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(6,7-dimethoxy(1,2,3,4-tetrahydroisoquinolyl))phenyl]dimethylamine CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1ccc(N(C)C)cc1)NCC2 INCHI=InChI=1S/C19H24N2O2/c1-21(2)15-7-5-13(6-8-15)19-16-12-18(23-4)17(22-3)11-14(16)9-10-20-19/h5-8,11-12,19-20H,9-10H2,1-4H3 INCHIAUX=NCRQQAJAESRBPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115629 SCANS=13195 53.939602 21035.0 56.965279 40296.0 57.935261 3533.0 64.452751 2877.0 67.430588 2920.0 70.942253 13313.0 72.937302 6982.0 74.931473 26068.0 74.93792 157401.0 79.054657 4810.0 85.552498 2946.0 87.944923 3375.0 88.952553 4972.0 90.947571 3117.0 91.054367 122359.0 92.559891 5411.0 92.948349 50517.0 94.041603 27271.0 95.049599 3555.0 97.552048 26015.0 98.05497 5559.0 103.551971 15716.0 104.049309 27469.0 104.55983 35183.0 105.06337 21029.0 105.07058 4513.0 105.567482 15855.0 105.955338 3396.0 106.064987 58055.0 106.557129 55668.0 107.049637 12498.0 107.072922 176958.0 107.081017 7395.0 108.057503 4141.0 108.075974 4471.0 108.277443 3236.0 109.064819 12533.0 109.551788 4453.0 110.055794 3270.0 110.559692 59766.0 111.063217 3781.0 111.567574 12836.0 112.053253 19986.0 112.064903 13734.0 112.557243 28245.0 112.575523 34069.0 113.497803 3185.0 113.565163 6998.0 114.572739 14239.0 115.964119 217673.0 116.972099 6144.0 117.057503 15815.0 117.550362 3845.0 117.568008 3221.0 118.041893 6768.0 118.054031 6912.0 118.065163 61370.0 118.557037 15369.0 118.5672 3354.0 119.049301 44971.0 119.058403 4268.0 119.063881 3736.0 119.073151 32123.0 119.564957 143685.0 120.08078 1811761.0 120.55452 19538.0 120.565376 5542.0 120.574242 3830.0 121.064812 17887.0 121.08329 68306.0 125.061607 21990.0 125.565117 301171.0 125.575287 9832.0 126.051552 5773.0 126.066399 34310.0 126.079338 7107.0 126.564873 4195.0 126.573059 14444.0 126.584503 12005.0 126.955681 19763.0 127.059097 3263.0 127.076691 6786.0 127.562622 30389.0 127.581093 15106.0 128.06633 325342.0 128.076523 12095.0 128.569305 54508.0 130.065002 4417.0 131.04924 3422.0 131.073044 3868.0 132.04454 130401.0 132.057007 48510.0 132.081009 17835.0 132.572739 20696.0 133.048615 4155.0 133.067978 16165.0 133.076569 82756.0 133.088989 7549.0 133.562439 122128.0 133.574631 41372.0 133.950928 6071.0 133.974777 62680.0 134.061646 17033.0 134.078568 42226.0 134.095093 4470.0 134.563232 29553.0 134.58107 5245.0 135.043854 19394.0 135.074829 78210.0 135.104141 87179.0 135.578033 219851.0 136.051285 5312.0 136.076767 42023.0 136.080963 36608.0 136.583725 6470.0 137.060104 21920.0 140.078308 18255.0 140.570236 77691.0 140.582321 61942.0 141.074127 444973.0 141.085709 39779.0 141.575897 70388.0 141.589752 30837.0 142.075745 80973.0 142.088547 4374.0 142.586441 39810.0 143.087128 3500.0 144.965302 6040.0 145.088211 3416.0 146.059952 55687.0 147.06781 266555.0 148.072891 14091.0 148.585861 228935.0 149.059631 11257.0 149.087616 47535.0 149.107132 26381.0 149.587326 184134.0 150.06752 32946.0 150.088776 22789.0 151.075363 58033.0 151.959961 3805.0 152.082657 22368.0 153.078964 17775.0 156.990891 15286.0 157.084427 6211.0 157.098801 62567.0 157.60083 3966.0 160.051758 5863.0 160.075424 6260.0 161.060242 28541.0 161.083405 68947.0 162.067566 14903.0 162.088684 3037.0 164.07048 453452.0 165.073608 32290.0 165.091064 18585.0 169.537643 2921.0 175.075485 33193.0 178.087296 6629.0 179.094025 267281.0 180.097641 18000.0 192.101578 12162.0 193.063751 4984.0 194.075485 4982.0 194.096695 34575.0 195.080505 14263.0 195.103607 19056.0 197.096359 7187.0 201.091431 6496.0 207.104172 121628.0 208.088074 52823.0 208.109604 19101.0 209.059982 4845.0 209.095978 5868.0 210.091324 15487.0 211.09935 30742.0 212.106369 21895.0 222.090698 31901.0 223.098923 341371.0 224.082611 34583.0 224.104202 37687.0 225.088928 4464.0 225.11441 5539.0 226.122116 43119.0 227.105652 3626.0 228.115372 6245.0 236.106659 14272.0 237.114471 205084.0 237.141571 6949.0 238.122345 1871221.0 239.104065 94577.0 239.126526 184647.0 240.110779 22168.0 240.138733 29819.0 241.109787 3480.0 252.101227 6681.0 252.139175 6542.0 253.109406 170077.0 254.117035 398889.0 255.119293 37582.0 266.117798 11889.0 267.125061 3240.0 268.132843 988622.0 269.139557 427447.0 269.175293 3877.0 270.145233 42405.0 284.164062 119348.0 285.167755 6919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115630 PEPMASS=280.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="piperidyl 2,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)N2CCCCC2)cc1OC INCHI=InChI=1S/C15H21NO4/c1-18-12-10-14(20-3)13(19-2)9-11(12)15(17)16-7-5-4-6-8-16/h9-10H,4-8H2,1-3H3 INCHIAUX=WKMYCGJILIGPTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115630 SCANS=13196 51.023209 3075.0 53.002689 5870.0 53.038979 21439.0 65.038948 4790.0 65.044563 3154.0 66.046608 16936.0 67.054367 14485.0 68.997337 5072.0 69.033592 6498.0 69.07019 457681.0 70.065407 7748.0 77.038597 3497.0 79.054367 102662.0 79.970062 2824.0 81.033577 6517.0 81.070107 29123.0 82.041359 3744.0 84.080872 52583.0 85.028793 11502.0 86.096336 3528.0 91.054283 12181.0 92.025673 3449.0 94.041328 45837.0 95.049004 30495.0 96.057167 6502.0 98.036011 14318.0 99.778412 3545.0 105.033272 15484.0 107.048813 21269.0 108.05677 40032.0 109.02816 34900.0 109.064774 78780.0 109.976181 3220.0 111.007309 13938.0 111.080017 5447.0 112.075523 257240.0 120.019524 4551.0 121.027962 7042.0 122.036057 71626.0 123.034111 6436.0 123.043854 129420.0 124.051651 78310.0 125.06015 10422.0 126.031128 35109.0 131.60611 3653.0 133.027527 3891.0 135.043823 51894.0 137.0233 45181.0 137.059525 18520.0 139.075165 99455.0 141.055084 12172.0 151.038635 322279.0 152.046448 270072.0 154.025528 21393.0 155.069992 69078.0 165.051651 23118.0 165.068268 22864.0 167.069717 17343.0 179.034592 3614.0 180.041428 99945.0 181.049561 7394.0 183.028564 52817.0 195.06485 6531333.0 198.051788 375358.0 250.107269 5026.0 264.121063 5857.0 265.130127 5120.0 267.069946 3159.0 280.153625 2723573.0 295.670685 3385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115631 PEPMASS=302.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="piperidyl 2,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)N2CCCCC2)cc1OC INCHI=InChI=1S/C15H21NO4/c1-18-12-10-14(20-3)13(19-2)9-11(12)15(17)16-7-5-4-6-8-16/h9-10H,4-8H2,1-3H3 INCHIAUX=WKMYCGJILIGPTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115631 SCANS=13197 84.959953 3471.0 92.413841 2985.0 104.32579 3436.0 119.512604 2848.0 124.671997 2518.0 158.028702 3398.0 159.64003 3213.0 272.088898 23591.0 287.111603 25541.0 300.771423 2797.0 302.135284 4560242.0 303.508484 3728.0 320.145996 11025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115632 PEPMASS=246.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1-methyl-1,2,3,4-tetrahydroisoquinolyl)cyclohexan-1-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C2(O)CCCCC2)NCCc2ccccc21 INCHI=InChI=1S/C16H23NO/c1-15(16(18)10-5-2-6-11-16)14-8-4-3-7-13(14)9-12-17-15/h3-4,7-8,17-18H,2,5-6,9-12H2,1H3 INCHIAUX=VMXYNNOLPQQSFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115632 SCANS=13198 50.893791 3603.0 55.054699 101550.0 56.05006 4204.0 65.038902 6472.0 67.054558 211350.0 69.070213 110140.0 77.317253 4013.0 79.05442 81110.0 80.837029 3797.0 81.070084 591191.0 83.0858 81163.0 91.054108 51404.0 93.069893 21515.0 95.085564 342929.0 95.091476 6021.0 97.101128 115695.0 98.096191 25362.0 103.054207 18764.0 103.330429 3959.0 104.049728 4598.0 105.069763 102146.0 107.085213 40622.0 109.101143 4150.0 110.096222 20776.0 111.372093 3642.0 115.053841 48229.0 117.05764 13746.0 117.069717 308202.0 119.085213 38082.0 128.061829 89877.0 129.069672 727963.0 130.065262 23363.0 131.073425 37025.0 131.085312 402575.0 132.080582 374186.0 133.064713 4450.0 133.101288 6595.0 141.069717 868935.0 142.077484 6675.0 143.085403 879491.0 144.080307 29155.0 145.088272 83767.0 145.101013 42058.0 146.096237 4820431.0 147.080093 83733.0 153.069962 8648.0 154.077469 48899.0 154.209183 4522.0 155.085281 764728.0 156.094147 4743.0 157.100861 95805.0 158.096146 56116.0 159.104095 60999.0 160.111664 150246.0 167.085114 53550.0 168.092712 25675.0 169.100937 1167297.0 170.095215 13312.0 170.108871 35390.0 172.111618 31910.0 181.10112 54704.0 182.108887 137290.0 183.116547 568795.0 184.112015 67346.0 196.123978 121284.0 198.127808 7897.0 199.147415 26199.0 209.133026 8997.0 211.147751 1113149.0 212.14296 161488.0 213.150909 113017.0 227.28569 8861.0 228.17424 9707121.0 229.068497 8880.0 245.18898 4290.0 246.184723 5558777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115633 PEPMASS=228.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1-methyl-1,2,3,4-tetrahydroisoquinolyl)cyclohexan-1-ol CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C2(O)CCCCC2)NCCc2ccccc21 INCHI=InChI=1S/C16H23NO/c1-15(16(18)10-5-2-6-11-16)14-8-4-3-7-13(14)9-12-17-15/h3-4,7-8,17-18H,2,5-6,9-12H2,1H3 INCHIAUX=VMXYNNOLPQQSFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115633 SCANS=13199 55.054691 21227.0 55.934959 21051.0 57.946251 2824.0 60.044609 6626.0 61.074429 3076.0 66.745537 2662.0 67.054642 54749.0 69.070213 32407.0 73.957291 3388.0 79.054413 17907.0 81.070084 177099.0 83.085457 19275.0 90.947327 5253.0 91.054337 13746.0 93.069603 4619.0 95.085564 102167.0 97.101242 34656.0 98.096077 7311.0 103.521156 2875.0 105.069633 21248.0 105.934738 12402.0 107.0849 7171.0 110.096672 5812.0 115.054092 12786.0 117.056793 2774.0 117.060493 4440.0 117.069733 80977.0 117.079147 4636.0 118.941368 4357.0 119.085243 5304.0 122.552147 2941.0 123.944611 4430.0 128.061951 19354.0 128.950226 5682.0 129.069733 201520.0 130.06485 4893.0 131.074356 7041.0 131.085297 120693.0 132.080627 115786.0 141.069748 235244.0 143.085403 245949.0 144.080078 6612.0 145.088989 22129.0 145.10025 6026.0 146.096268 1444438.0 146.961685 3800.0 154.07724 13513.0 155.085388 223097.0 157.101334 29611.0 158.096008 14845.0 159.103668 23822.0 160.111679 61597.0 163.94017 21740.0 167.084671 15651.0 169.100937 292513.0 170.109192 4537.0 172.112213 6974.0 181.101089 14528.0 181.950836 12124.0 182.10881 38264.0 183.116562 174658.0 184.112106 24505.0 186.956253 17168.0 196.124268 29752.0 198.128204 4744.0 199.147491 6437.0 211.14772 361908.0 212.143204 52724.0 213.150955 44753.0 227.284027 4540.0 228.174286 6039915.0 280.92807 3132.0 353.575897 2971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115634 PEPMASS=399.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4-dimethoxypheny l)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OC INCHI=InChI=1S/C20H18N2O5S/c1-24-15-5-4-13(10-17(15)25-2)19(23)22-20-21-14(11-28-20)12-3-6-16-18(9-12)27-8-7-26-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,22,23) INCHIAUX=YFJPUTNKQMTJSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115634 SCANS=13200 50.015678 3332.0 51.023411 6880.0 52.031231 3892.0 53.039089 85607.0 55.01828 6204.0 64.977791 4769.0 65.039139 23011.0 66.04686 61733.0 67.054611 6216.0 68.997421 32784.0 69.033829 21538.0 77.039009 19764.0 79.018204 12537.0 79.054604 256564.0 80.515106 2767.0 81.033997 22416.0 81.070183 57434.0 81.522217 3085.0 82.04155 17206.0 83.049316 7263.0 91.054352 16505.0 92.025917 13864.0 92.362648 3178.0 94.041496 151032.0 95.012947 6689.0 95.049339 39037.0 97.028389 5698.0 98.036186 39925.0 104.267387 3937.0 105.033951 21461.0 105.044777 13892.0 107.012604 4014.0 107.049103 17847.0 109.028587 62789.0 109.064911 135884.0 110.036209 2823.0 111.007851 37231.0 113.059929 4837.0 121.028473 27102.0 122.036278 190227.0 126.031174 93740.0 135.044022 5259.0 136.19397 3482.0 137.023361 12572.0 137.059982 13303.0 141.055023 33588.0 146.005112 3439.0 154.025925 17426.0 155.070297 158701.0 164.50856 3796.0 165.054672 3949109.0 189.012817 3255.0 205.676788 2866.0 236.041199 3654.0 261.03363 15728.0 381.090363 22086.0 399.100739 1344558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115635 PEPMASS=397.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4-dimethoxypheny l)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OC INCHI=InChI=1S/C20H18N2O5S/c1-24-15-5-4-13(10-17(15)25-2)19(23)22-20-21-14(11-28-20)12-3-6-16-18(9-12)27-8-7-26-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,22,23) INCHIAUX=YFJPUTNKQMTJSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115635 SCANS=13201 55.159309 3008.0 55.16206 3199.0 57.975231 12669.0 59.89526 2560.0 68.995369 31289.0 69.034027 10939.0 70.9832 12930.0 72.769737 2917.0 73.954933 3837.0 81.034012 2878.0 82.400513 3178.0 87.953003 2857.0 90.097321 3063.0 90.298973 3435.0 90.933311 12201.0 95.013771 4534.0 105.022141 3390.0 107.013733 12261.0 112.985863 24881.0 121.029922 3770.0 123.009102 3784.0 130.993256 5366.0 134.007614 4081.0 146.006973 6790.0 146.024597 45319.0 148.010101 6219.0 159.019897 90565.0 161.035721 23914.0 162.001892 6938.0 162.985703 5503.0 171.020691 10582.0 174.998795 4418.0 175.014328 22536.0 176.005096 169943.0 176.022171 12649.0 177.012939 3545.0 177.996414 3471.0 188.017883 14584.0 189.030457 29679.0 189.997086 50956.0 190.03833 71447.0 191.045837 32000.0 192.929184 4890.0 201.012238 3208.0 202.020767 35393.0 202.992401 28113.0 203.045639 3817.0 203.999924 333727.0 205.007629 6464.0 205.061768 97695.0 208.552673 15320.0 218.028351 70981.0 220.635895 3221.0 229.007645 5308.0 230.98703 6534.0 232.031158 1311912.0 233.038681 18510.0 263.046661 6663.0 267.023712 5686.0 283.021027 5605.0 292.045776 4565.0 293.060944 5095.0 295.018524 5514.0 297.034119 11967.0 306.028839 6535.0 311.012695 29447.0 321.050781 27749.0 325.028992 30394.0 326.038208 15766.0 334.058777 3417.0 339.007477 13698.0 341.059937 49391.0 351.716949 3270.0 353.022308 12202.0 353.064331 21446.0 354.031555 3670.0 367.03775 48319.0 369.054901 57315.0 381.058411 27040.0 382.062653 54948.0 390.016663 3177.0 397.086456 2072853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115636 PEPMASS=421.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4-dimethoxypheny l)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OC INCHI=InChI=1S/C20H18N2O5S/c1-24-15-5-4-13(10-17(15)25-2)19(23)22-20-21-14(11-28-20)12-3-6-16-18(9-12)27-8-7-26-16/h3-6,9-11H,7-8H2,1-2H3,(H,21,22,23) INCHIAUX=YFJPUTNKQMTJSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115636 SCANS=13202 50.22039 2333.0 59.680759 2240.0 68.328362 2614.0 92.369057 3082.0 104.272453 3581.0 187.114319 2635.0 202.085983 11586.0 256.442688 2952.0 285.712646 2711.0 421.082489 1703437.0 445.512543 2880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115637 PEPMASS=287.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methyl-1-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C14H14N4OS/c1-10-2-4-11(5-3-10)19-6-7-20-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18) INCHIAUX=YZBPKQBEEXHFCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115637 SCANS=13203 50.323269 3020.0 50.995838 2697.0 55.018391 3875.0 58.99538 13096.0 61.011101 77202.0 65.038986 107935.0 66.965469 3514.0 67.05468 46057.0 71.990334 4088.0 72.574013 3151.0 73.940842 4230.0 79.054451 102308.0 82.945541 3267.0 83.741364 3388.0 87.72319 3087.0 91.054329 610292.0 92.025002 3281.0 92.363831 3791.0 93.070084 5299.0 94.040123 40874.0 95.049004 15028.0 98.00618 4645.0 99.001083 16086.0 105.069847 180168.0 106.041229 16177.0 107.048981 29474.0 107.085442 566200.0 108.056381 3886.0 109.064629 73703.0 112.051117 4119.0 115.054192 148957.0 116.062531 3636.0 117.061073 6099.0 117.069794 120275.0 118.039787 30953.0 118.639603 4520.0 119.035156 246095.0 119.04493 7850.0 119.06028 52976.0 120.056236 21143.0 121.050774 515687.0 124.051338 7603.0 125.004066 92037.0 125.016457 35626.0 126.011902 259169.0 133.065155 3433.0 134.058731 43539.0 135.066391 164739.0 135.080231 379388.0 135.996231 4864.0 136.049789 3993.0 137.045578 74820.0 145.050537 110739.0 146.05899 3928.0 147.066208 70152.0 152.015091 726861.0 152.027588 97526.0 153.022812 2799412.0 154.937531 4015.0 162.011993 4708.0 163.060852 7318.0 179.038422 4304398.0 212.150925 3675.0 225.078339 4811.0 226.084518 23561.0 232.052307 13847.0 259.065125 17611.0 287.095551 2927070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115638 PEPMASS=285.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methyl-1-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C14H14N4OS/c1-10-2-4-11(5-3-10)19-6-7-20-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18) INCHIAUX=YZBPKQBEEXHFCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115638 SCANS=13204 52.939838 2499.0 53.996429 2916.0 57.975281 5641.0 60.538288 2603.0 78.959061 3382.0 80.916611 4584.0 81.140648 2661.0 82.399429 3060.0 89.37278 2365.0 92.025558 5616.0 104.050537 4478.0 106.042458 3219.0 107.050301 1346199.0 117.021133 8955.0 119.036324 36715.0 123.045036 5733.0 148.957047 2720.0 150.013885 2678.0 151.008499 475315.0 177.024323 707388.0 216.989456 5563.0 232.490265 2495.0 244.984833 4693.0 264.991547 3699.0 284.892944 2836.0 284.979706 4101.0 285.081909 85905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115639 PEPMASS=309.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methyl-1-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C14H14N4OS/c1-10-2-4-11(5-3-10)19-6-7-20-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18) INCHIAUX=YZBPKQBEEXHFCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115639 SCANS=13205 50.54216 2302.0 62.43457 2270.0 73.942131 2411.0 104.271667 2121.0 113.846413 2414.0 189.980621 10033.0 193.884598 2363.0 196.51712 2408.0 258.387787 2076.0 265.429108 2397.0 265.576874 2081.0 309.014557 8928.0 309.077484 253333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115640 PEPMASS=571.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methyl-1-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C14H14N4OS/c1-10-2-4-11(5-3-10)19-6-7-20-14-12-13(16-8-15-12)17-9-18-14/h2-5,8-9H,6-7H2,1H3,(H,15,16,17,18) INCHIAUX=YZBPKQBEEXHFCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115640 SCANS=13206 74.08709 2580.0 84.434097 2701.0 87.616623 2990.0 107.0504 15422.0 151.008423 4863.0 177.023987 20332.0 208.937668 8649.0 239.423294 3215.0 285.081848 4314.0 478.574066 3663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115641 PEPMASS=457.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vindoline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32 INCHI=InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1 INCHIAUX=CXBGOBGJHGGWIE-ACSXSLCXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115641 SCANS=13207 52.895981 5154.0 55.018421 6122.0 59.684429 4349.0 67.054604 22277.0 69.816528 6290.0 70.065407 9306.0 77.039093 6129.0 77.634819 4951.0 79.054352 40835.0 80.049721 61924.0 81.069946 57711.0 82.065376 9465.0 82.397888 4939.0 83.049171 11158.0 83.299232 4832.0 87.007607 11510.0 91.041603 21725.0 91.054253 185040.0 93.057083 11022.0 93.069969 329769.0 94.028397 5078.0 94.065399 38809.0 95.049538 6410.0 95.072823 11367.0 95.085587 29400.0 103.054413 8560.0 104.04966 5752.0 104.286987 5764.0 105.033653 12114.0 105.057083 10791.0 105.069977 75147.0 106.065178 69256.0 107.049019 11046.0 107.072708 26835.0 107.084908 7663.0 108.080688 116266.0 109.064537 6619.0 115.038567 10368.0 115.053802 44826.0 116.061813 8977.0 117.05764 8165.0 117.069443 29863.0 118.064636 22499.0 119.036438 1105144.0 119.08532 22939.0 120.044693 7966.0 120.080757 29027.0 121.064438 88243.0 121.088387 20429.0 122.096222 228682.0 123.080101 8037.0 126.688766 5720.0 128.061584 11794.0 129.069611 69886.0 130.06488 30716.0 131.049393 12611.0 131.072861 28092.0 132.046936 6428.0 132.056412 56745.0 132.081268 10326.0 133.052078 263080.0 133.064575 237500.0 133.076401 5351.0 134.05983 402470.0 134.096436 82936.0 135.079956 10838.0 135.104279 25879.0 136.111298 50773.0 137.047424 7856.0 143.07283 44642.0 144.056488 9186.0 144.080414 132946.0 145.065109 32221.0 145.088379 676013.0 146.059937 108895.0 146.072281 10334.0 146.096451 8185.0 147.067673 74646.0 147.080078 384941.0 148.075409 170651.0 148.111908 23599.0 150.091385 50604.0 152.070709 12002.0 154.064926 6277.0 155.071777 8724.0 155.595657 6181.0 156.080521 139106.0 157.088455 1041090.0 158.059845 224093.0 158.095871 88159.0 159.067261 9285.0 159.080109 20674.0 160.075119 47806.0 160.112152 26461.0 161.083206 549053.0 161.094986 23250.0 162.09108 462742.0 165.041855 12229.0 167.070007 57202.0 169.087936 8967.0 171.080292 22032.0 172.075333 201884.0 173.083328 4267213.0 174.09108 695546.0 175.098785 24703.0 176.107178 68606.0 179.057449 290895.0 180.101669 32123.0 181.089767 6150.0 185.08371 12163.0 186.091553 29888.0 187.099457 126222.0 187.442032 29332.0 188.106689 23691086.0 188.775284 32308.0 189.078064 10265.0 189.114517 118623.0 190.085129 7001.0 190.121536 58910.0 192.06604 12186.0 193.069748 89473.0 193.088089 31520.0 194.0811 125544.0 197.083389 43919.0 198.091675 48038.0 199.099503 22546.0 200.073105 7166.0 200.106934 160215.0 202.086441 53356.0 202.122513 51644.0 203.118515 5819.0 204.101944 10371.0 211.100662 9202.0 212.1073 67362.0 213.079819 52085.0 213.115021 28424.0 214.085648 72305.0 215.094406 20523.0 215.117432 60891.0 216.10144 46437.0 216.12587 23587.0 218.080185 11831.0 220.095886 8860.0 222.111618 131198.0 225.062668 49002.0 225.701767 5839.0 226.085205 7858.0 227.094803 7029.0 227.117493 8155.0 228.101349 180746.0 228.124741 10944.0 229.109665 11506.0 230.079727 6951.0 230.11702 79699.0 232.096634 91069.0 238.10939 5671.0 239.07872 39666.0 239.115677 7130.0 240.101028 9062.0 243.088699 7635.0 250.11998 5850.0 251.116196 42287.0 252.138382 5815.0 253.132919 173442.0 255.112167 8729.0 256.096222 63681.0 258.111633 79297.0 263.117279 7604.0 265.133118 88507.0 266.140167 39298.0 267.149017 31756.0 272.127625 25932.0 275.117798 11586.0 276.123627 7022.0 277.133728 8044.0 279.147644 10340.0 280.157227 10821.0 281.166534 37436.0 282.17157 23951.0 283.178955 38086.0 288.122559 7576.0 289.132141 41994.0 290.140991 24596.0 291.149567 58771.0 292.128387 7533.0 292.164795 6808.0 293.164062 32120.0 295.179718 112098.0 303.113556 11069.0 307.143677 27196.0 309.195801 32508.0 317.125916 22014.0 319.178467 33101.0 335.137299 27493.0 337.189667 85606.0 347.1745 24759.0 349.151398 8522.0 355.19986 70668.0 365.185211 98705.0 367.164459 9838.0 368.172546 20459.0 379.200928 92430.0 397.211182 3246644.0 415.220764 8354.0 439.222168 230359.0 457.232269 10013842.0 459.773193 9665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115642 PEPMASS=439.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vindoline CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32 INCHI=InChI=1S/C25H32N2O6/c1-6-23-10-7-12-27-13-11-24(19(23)27)17-9-8-16(31-4)14-18(17)26(3)20(24)25(30,22(29)32-5)21(23)33-15(2)28/h7-10,14,19-21,30H,6,11-13H2,1-5H3/t19-,20+,21+,23+,24+,25-/m0/s1 INCHIAUX=CXBGOBGJHGGWIE-ACSXSLCXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115642 SCANS=13208 53.039001 16559.0 55.018391 3743.0 55.054722 4525.0 65.039047 3714.0 67.054413 16590.0 72.130798 3403.0 79.054329 16563.0 80.049553 13719.0 81.070122 106840.0 82.399719 3266.0 83.008507 3721.0 83.012993 50280.0 91.054283 114045.0 92.382233 3216.0 93.069908 410981.0 94.065239 42926.0 95.049133 13795.0 95.085587 26466.0 98.880501 3374.0 101.023483 7569.0 105.069748 6907.0 106.064529 23863.0 107.072617 22485.0 108.080482 22191.0 115.038834 28472.0 118.065338 4637.0 119.072067 4222.0 120.08065 6907.0 121.088432 13447.0 122.096222 281207.0 134.096222 14297.0 135.10463 3489.0 136.075256 7200.0 136.213959 4379.0 144.081528 5273.0 145.088257 20318.0 146.096283 21568.0 147.067673 5866.0 147.080673 5983.0 148.075409 7396.0 148.111893 12816.0 150.090988 28662.0 156.080948 4126.0 157.088593 27056.0 158.095734 4884.0 159.067139 5006.0 160.075409 33365.0 161.060333 4270.0 161.083435 30285.0 162.090927 34075.0 168.080582 5451.0 169.087997 6560.0 170.096481 17352.0 172.075119 8158.0 173.083389 117355.0 174.091095 227850.0 175.099213 8002.0 176.106522 14387.0 181.088272 13679.0 182.059799 4247.0 182.096115 6474.0 183.067383 14323.0 183.105804 3315.0 184.112167 4546.0 185.083618 18168.0 186.091217 13915.0 187.099258 30264.0 188.10672 716486.0 189.077759 32820.0 196.075699 7454.0 197.08345 70081.0 198.091217 75264.0 199.098831 16326.0 200.072327 5613.0 200.106964 133641.0 202.08606 125213.0 202.12178 42503.0 210.091232 17130.0 211.098206 19373.0 212.071228 5611.0 212.107315 99295.0 213.078903 79573.0 213.115158 60620.0 214.086288 34340.0 215.093674 26286.0 215.11557 7476.0 216.101578 14563.0 217.072845 8123.0 218.08075 18910.0 224.070358 3399.0 224.107315 5065.0 225.078659 3493.0 225.101074 6578.0 226.085556 20967.0 227.09552 24960.0 227.117615 21212.0 228.101456 401483.0 228.121887 14254.0 229.109573 39481.0 230.080383 15017.0 230.117172 98912.0 232.096344 337477.0 234.11142 4134.0 236.107239 5594.0 238.084763 13673.0 238.110535 16344.0 239.117676 13208.0 240.101959 45854.0 241.07251 4517.0 242.081573 4551.0 242.117294 18750.0 243.089676 21394.0 244.095749 15997.0 250.108154 3597.0 251.116531 30364.0 252.12677 3936.0 253.13269 320335.0 254.143341 6319.0 255.112396 25161.0 256.096161 147463.0 257.103546 8244.0 258.111908 189709.0 263.116394 25593.0 264.127869 4065.0 265.10144 6185.0 265.132874 60442.0 266.139221 54056.0 267.149353 19603.0 268.158173 5066.0 270.112305 8181.0 272.127594 112587.0 275.117767 22480.0 276.12793 4673.0 277.134735 17857.0 279.148956 16172.0 281.163971 52023.0 282.1716 34527.0 283.179657 67931.0 288.122223 30768.0 289.13266 51606.0 290.138672 62359.0 291.148346 101514.0 293.165039 24206.0 295.179443 111876.0 301.131836 4540.0 302.144165 3999.0 303.112457 18514.0 303.147797 9872.0 304.117157 4468.0 304.154022 4870.0 305.129333 6364.0 305.165497 7385.0 307.142792 21276.0 307.178711 4716.0 309.158752 5102.0 309.194916 7260.0 317.127655 28056.0 319.14325 5721.0 319.179169 31335.0 321.12204 4293.0 324.159241 4392.0 330.132446 36841.0 332.149139 42012.0 335.137939 27302.0 337.190613 29497.0 347.175049 32540.0 349.153473 28535.0 365.18512 88395.0 379.200623 333001.0 383.195709 18197.0 397.209747 14666.0 439.22171 2621187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115643 PEPMASS=315.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc3ccccc3s2)cc1OC INCHI=InChI=1S/C16H14N2O3S/c1-20-12-8-7-10(9-13(12)21-2)15(19)18-16-17-11-5-3-4-6-14(11)22-16/h3-9H,1-2H3,(H,17,18,19) INCHIAUX=ZAOVZQWTWKHZCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115643 SCANS=13209 51.02354 3556.0 53.03912 36369.0 55.06786 2686.0 59.747471 2924.0 65.03907 11157.0 66.046631 19692.0 66.74987 3053.0 68.708931 2869.0 68.997368 22272.0 69.033737 6411.0 77.03891 6935.0 78.046562 3207.0 79.018143 12872.0 79.054543 119305.0 81.033447 15361.0 81.070137 28688.0 82.041328 14992.0 83.049202 3592.0 88.675652 3141.0 91.05426 19338.0 94.041367 61259.0 95.049026 18048.0 97.028313 3115.0 98.036034 28702.0 105.033478 13211.0 105.493057 2863.0 107.012238 3727.0 107.048813 14998.0 109.028358 44436.0 109.064774 78284.0 110.036102 3262.0 111.007393 24552.0 118.670929 3371.0 119.04908 57100.0 121.028122 13079.0 122.036087 94643.0 123.044296 3182.0 126.031174 64755.0 135.043762 12880.0 137.02356 11088.0 137.059464 18208.0 141.054382 17833.0 147.044113 149194.0 151.037994 3769.0 152.046875 45285.0 154.025925 5377.0 155.070175 128445.0 165.054565 4592747.0 180.041641 108399.0 195.065125 1159600.0 198.052551 28364.0 207.067383 3283.0 255.1586 3222.0 279.232239 4152.0 300.06073 3072.0 315.079376 605317.0 315.122467 553482.0 315.190094 20600.0 334.953156 3080.0 530.835571 3494.0 605.814087 2916.0 606.345398 3116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115644 PEPMASS=313.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc3ccccc3s2)cc1OC INCHI=InChI=1S/C16H14N2O3S/c1-20-12-8-7-10(9-13(12)21-2)15(19)18-16-17-11-5-3-4-6-14(11)22-16/h3-9H,1-2H3,(H,17,18,19) INCHIAUX=ZAOVZQWTWKHZCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115644 SCANS=13210 57.97514 31285.0 67.01844 4400.0 69.034279 3185.0 80.548103 3306.0 92.99556 23660.0 95.01326 3376.0 99.588287 3095.0 104.058144 3096.0 107.013641 17356.0 116.995163 4506.0 118.677757 2974.0 128.940948 2965.0 134.006943 315249.0 136.235428 4328.0 148.010056 3178125.0 149.017776 352116.0 178.99086 3616.0 209.193558 10505.0 216.98819 4716.0 226.033371 38349.0 227.027313 4643.0 235.051956 4035.0 239.028503 26068.0 242.986252 21324.0 252.042984 5581.0 254.028519 14161.0 255.023239 25259.0 255.068207 3839.0 267.066467 5509.0 268.037354 14745.0 268.985626 4388.0 269.038635 135895.0 281.039398 3363.0 281.079803 3597.0 283.018188 281919.0 292.98291 47957.0 297.033539 134535.0 297.072052 5033.0 298.041504 177513.0 298.080597 5617.0 313.065369 2027483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115645 PEPMASS=337.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc3ccccc3s2)cc1OC INCHI=InChI=1S/C16H14N2O3S/c1-20-12-8-7-10(9-13(12)21-2)15(19)18-16-17-11-5-3-4-6-14(11)22-16/h3-9H,1-2H3,(H,17,18,19) INCHIAUX=ZAOVZQWTWKHZCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115645 SCANS=13211 60.98547 2157.0 68.192329 2515.0 76.235092 2396.0 84.960213 3875.0 93.028641 2128.0 100.872543 2228.0 101.843002 2470.0 117.977211 2144.0 120.711899 2701.0 136.22551 2334.0 137.32785 2284.0 149.048279 2244.0 157.988892 2643.0 236.077133 2776.0 242.899353 2316.0 248.654144 2153.0 337.060913 701616.0 337.104401 194853.0 351.194885 2554.0 378.08905 9641.0 378.136444 4905.0 388.902802 2323.0 404.203674 2566.0 511.574036 2576.0 681.944031 2504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115646 PEPMASS=383.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-ethoxy-4-propoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C22H22O6/c1-4-10-27-18-8-6-14(11-19(18)26-5-2)12-20-21(23)16-13-15(22(24)25-3)7-9-17(16)28-20/h6-9,11-13H,4-5,10H2,1-3H3/b20-12- INCHIAUX=QIJIXAJOACZAFM-NDENLUEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115646 SCANS=13212 55.01804 3038.0 55.35067 3113.0 65.039017 3238.0 65.392227 2506.0 67.054604 4746.0 69.634247 2802.0 69.638657 2673.0 79.05442 5287.0 81.033836 4661.0 84.358597 2685.0 89.0383 8757.0 91.054253 14898.0 94.643646 2735.0 95.049347 14743.0 103.05394 6153.0 105.033493 28841.0 107.048988 16124.0 115.054268 4884.0 116.061493 4378.0 117.069649 5768.0 119.012894 14621.0 120.22493 3626.0 121.028313 21796.0 123.044113 97159.0 128.062332 4032.0 131.049316 3265.0 132.071548 3035.0 134.036331 24583.0 135.044067 33601.0 136.015503 19605.0 137.02327 7086.0 141.069733 11120.0 142.077682 3947.0 145.064346 5693.0 147.04364 3637.0 149.059555 4058.0 151.038635 38288.0 152.061707 21810.0 153.069092 5631.0 153.502319 3096.0 155.047531 3429.0 161.023346 39334.0 163.039322 5448.0 165.01825 72819.0 165.055466 5027.0 165.070129 19136.0 166.077133 4671.0 167.085922 30304.0 168.057144 4303.0 169.064957 19207.0 170.072372 4219.0 173.059952 5987.0 178.077637 15168.0 179.033875 481749.0 180.057022 15631.0 181.064911 21176.0 182.072021 3929.0 184.052322 4183.0 189.054382 5359.0 191.034454 5369.0 192.0569 12297.0 193.063416 3405.0 195.080704 35660.0 197.059967 42426.0 198.067245 14513.0 201.05484 6061.0 203.070709 44186.0 207.044449 6725.0 208.051498 20362.0 209.059006 5467.0 211.038544 4151.0 211.075974 14448.0 212.046982 3790.0 213.090607 15461.0 219.064819 34822.0 223.075012 26311.0 224.046875 4684.0 225.054459 37632.0 226.063202 29510.0 229.086685 4449.0 231.028946 4574.0 232.072311 14696.0 235.038071 20478.0 235.058899 8989.0 236.046768 30663.0 237.054749 18587.0 239.070068 84661.0 239.095062 5223.0 240.041351 3710.0 242.05722 12718.0 243.064987 39294.0 249.03653 3935.0 251.068771 3933.0 253.049805 72941.0 254.056274 4538.0 255.065048 20756.0 256.069916 6030.0 257.080627 101559.0 263.033844 12016.0 266.056976 17137.0 267.065094 450517.0 268.036957 13905.0 270.05365 3428.0 281.044373 62746.0 281.078003 5680.0 283.059082 4085.0 284.031067 26420.0 284.066864 18602.0 285.042603 3481.0 285.07428 24615.0 286.048553 4009.0 294.051239 3659.0 295.059906 258973.0 295.092712 13042.0 305.080902 3618.0 311.013 3503.0 311.054565 124434.0 312.062408 45577.0 313.070221 302957.0 340.093597 6285.0 341.101685 515261.0 355.115936 29903.0 383.148651 1107871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115647 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-ethoxy-4-propoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C22H22O6/c1-4-10-27-18-8-6-14(11-19(18)26-5-2)12-20-21(23)16-13-15(22(24)25-3)7-9-17(16)28-20/h6-9,11-13H,4-5,10H2,1-3H3/b20-12- INCHIAUX=QIJIXAJOACZAFM-NDENLUEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115647 SCANS=13213 68.332611 2748.0 82.402573 3160.0 92.385201 3070.0 104.290573 3703.0 105.03347 4926.0 121.028053 3629.0 134.036301 43013.0 137.022491 2935.0 152.060928 2503.0 165.017899 24923.0 168.057022 4230.0 179.03389 51202.0 180.289536 2612.0 183.625595 2727.0 185.405319 3363.0 196.051956 9393.0 197.059921 12684.0 211.075363 11079.0 213.537247 3431.0 223.038147 10345.0 225.054871 4907.0 239.069992 29138.0 242.057693 2861.0 251.03479 3710.0 252.041183 3436.0 253.049454 28904.0 255.064911 122509.0 256.07254 5277.0 266.057709 20687.0 267.064819 13195.0 269.045532 3743.0 270.053589 3563.0 281.044708 90911.0 283.059937 274968.0 284.031036 18197.0 284.067413 39485.0 286.045929 26480.0 294.053894 3114.0 295.059906 308396.0 310.048157 3404.0 311.054688 540890.0 312.061676 60834.0 313.069641 5590.0 323.091156 48061.0 339.086395 56880.0 340.093811 570909.0 341.100891 14596.0 359.006378 3776.0 366.702179 2667.0 382.140839 366757.0 383.148346 12293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115648 PEPMASS=397.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-1-(hydroxyimino)e thane CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(C)=NO)cc1OC INCHI=InChI=1S/C22H24N2O5/c1-13(24-25)16-11-21(28-4)20(27-3)10-15(16)8-18-17-12-22(29-5)19(26-2)9-14(17)6-7-23-18/h6-7,9-12,25H,8H2,1-5H3/b24-13+ INCHIAUX=PYOHLHVVJWGAPE-ZMOGYAJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115648 SCANS=13214 52.290798 4022.0 57.09605 4632.0 82.394623 5245.0 110.035439 5351.0 111.491417 4636.0 118.065048 5546.0 118.645691 4994.0 125.059479 10164.0 130.063904 5600.0 133.052429 8784.0 133.063934 5284.0 136.207306 5546.0 142.065063 5368.0 144.080231 7710.0 146.060257 52046.0 147.06778 6148.0 148.051422 17735.0 148.075912 44517.0 156.044022 10281.0 157.088348 5883.0 158.058945 4445.0 159.068024 25391.0 160.075272 34409.0 161.046127 6931.0 161.059814 6873.0 162.055786 7084.0 163.075531 16983.0 170.060043 17491.0 171.051102 8319.0 171.067657 231866.0 172.074738 36286.0 174.054932 60438.0 174.090851 15786.0 175.060928 46825.0 175.074509 13458.0 176.07045 69999.0 177.07753 8555.0 178.049698 17928.0 187.062881 34219.0 188.070312 49064.0 189.077866 6282.0 190.085983 160533.0 191.094193 67443.0 192.101837 48094.0 194.081818 9087.0 202.085999 376983.0 203.093567 81498.0 204.065369 27580.0 204.102066 8999.0 206.080841 10092.0 216.102203 33605.0 220.07663 7644.0 221.08313 19870.0 222.090469 8309.0 233.084122 38896.0 234.090759 22717.0 235.063477 6449.0 235.097122 9022.0 236.070633 26564.0 247.098083 7944.0 248.069946 91469.0 248.096848 7057.0 249.078094 176834.0 249.103622 7129.0 250.08577 466136.0 251.093109 17069.0 252.101288 23826.0 259.086212 9979.0 261.076324 7803.0 261.102631 17055.0 262.085083 63569.0 262.111755 6203.0 263.060333 5486.0 263.093445 152372.0 263.124207 7312.0 264.065094 72811.0 264.101318 105574.0 265.07309 35935.0 265.107025 15928.0 266.11676 9967.0 273.101105 7409.0 274.084503 5074.0 275.085236 5169.0 275.119049 6063.0 276.064667 42767.0 276.101166 48916.0 277.072021 49692.0 277.107819 117532.0 278.080933 871307.0 278.116028 96758.0 279.08844 505962.0 279.118896 22656.0 280.096954 59749.0 281.105133 7355.0 287.081299 19959.0 288.095581 8556.0 289.098358 57318.0 290.080627 95433.0 290.112 15540.0 291.087097 59422.0 291.120422 62921.0 292.060333 26448.0 292.09494 356214.0 293.103546 886396.0 294.111847 704890.0 296.128662 8551.0 301.098846 32740.0 302.074341 7609.0 302.10849 10566.0 303.080841 9947.0 303.113342 28797.0 304.09314 77468.0 305.094025 103627.0 305.128998 21169.0 306.074829 215992.0 306.111755 434954.0 307.083069 77888.0 307.119446 129363.0 308.090271 80825.0 308.127747 251400.0 308.167694 7987.0 309.09906 24455.0 316.093567 8414.0 317.090576 44831.0 318.071747 91136.0 318.107239 19109.0 319.109711 211944.0 320.090393 230162.0 320.127625 462822.0 321.091705 65002.0 321.130676 353926.0 322.106537 2634913.0 323.113892 31010.0 324.121979 82130.0 329.093292 6311.0 331.107483 29756.0 332.087891 81441.0 333.088531 86418.0 333.123108 133466.0 334.105865 973129.0 335.108459 157716.0 335.141937 77477.0 336.122162 1402257.0 337.129913 1030008.0 338.138153 116835.0 339.109589 36547.0 340.154266 16027.0 346.107971 10441.0 347.100586 165147.0 347.139191 20937.0 348.121735 1308852.0 349.117828 1530291.0 350.13678 995735.0 351.145538 21107.0 352.153625 299225.0 361.116547 8559.0 363.133148 820003.0 364.153442 1471206.0 365.148743 1341204.0 379.164276 534595.0 382.151184 8699.0 397.174927 8139062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115649 PEPMASS=419.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-1-(hydroxyimino)e thane CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(C)=NO)cc1OC INCHI=InChI=1S/C22H24N2O5/c1-13(24-25)16-11-21(28-4)20(27-3)10-15(16)8-18-17-12-22(29-5)19(26-2)9-14(17)6-7-23-18/h6-7,9-12,25H,8H2,1-5H3/b24-13+ INCHIAUX=PYOHLHVVJWGAPE-ZMOGYAJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115649 SCANS=13215 52.588871 2020.0 60.611691 2492.0 61.28838 2309.0 63.37384 2313.0 63.37933 2454.0 63.383308 2204.0 84.959808 2756.0 92.369011 2939.0 95.642647 2633.0 102.344749 2637.0 111.199158 2313.0 115.183617 2250.0 124.553253 2223.0 209.007095 9909.0 387.13205 4552.0 389.158539 2862.0 419.15686 637546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115650 PEPMASS=307.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Na-Benzenolarginine ethylester CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CCCNC(=N)N)N=C(O)c1ccccc1 INCHI=InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) INCHIAUX=YQDHCCVUYCIGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115650 SCANS=13216 50.01572 16761.0 51.02364 17335.0 53.002769 4114.0 53.03912 15665.0 53.82608 3521.0 55.01833 14728.0 55.02956 7484.0 55.05479 9290.0 56.049831 4614.0 57.033901 8747.0 60.05603 63147.0 68.049919 24700.0 70.065491 1698108.0 71.049492 1576880.0 72.056 23358.0 72.081093 204886.0 73.064774 19686.0 73.952232 5287.0 75.04464 5046.0 77.038528 56956.0 79.054604 39553.0 80.049782 15317.0 81.033707 62830.0 81.070084 5751.0 84.081146 6657.0 85.064972 23380.0 86.06044 4303.0 95.049667 108536.0 95.060387 373828.0 96.044472 6224.0 97.075989 131099.0 97.082474 6964.0 98.060059 149578.0 98.066612 6999.0 98.096184 7202.0 99.044067 154969.0 102.055153 6449.0 104.049454 179572.0 104.056862 7611.0 104.284363 5875.0 104.754936 18157.0 105.033463 12100584.0 105.314217 15215.0 112.086769 84506.0 113.07077 286249.0 114.054871 43403.0 114.102493 85779.0 115.075401 7147.0 115.086197 8067.0 115.470238 3953.0 116.070824 31850.0 116.107178 6343.0 122.059929 738204.0 123.044037 17363.0 124.039803 5102.0 126.091278 7988.0 127.075539 26958.0 130.013016 4282.0 130.097397 51852.0 141.065735 8978.0 141.10173 6812.0 142.049683 26352.0 142.085938 82026.0 144.101807 111901.0 145.08609 29165.0 150.091614 8061.0 158.093826 18132.0 159.076584 16724.0 169.09697 6266.0 170.081467 23125.0 173.107117 145238.0 174.09111 353362.0 176.106796 9168.0 186.124237 5881.0 187.107559 101719.0 192.101791 19128.0 198.103378 8342.0 200.148178 6394.0 201.101715 111274.0 202.0858 54656.0 216.112885 125699.0 219.11235 164477.0 220.09668 87348.0 234.149353 5008.0 244.107422 70376.0 245.095108 4969.0 247.121506 4400.0 247.143524 265252.0 248.127609 557915.0 261.134827 41768.0 262.118347 51339.0 265.153931 38890.0 273.122925 95892.0 279.144928 27008.0 290.119995 8221.0 290.149353 818617.0 307.175781 7489464.0 308.579254 5129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115651 PEPMASS=351.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Na-Benzenolarginine ethylester CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CCCNC(=N)N)N=C(O)c1ccccc1 INCHI=InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) INCHIAUX=YQDHCCVUYCIGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115651 SCANS=13217 77.795341 2433.0 82.406143 2892.0 90.555817 2271.0 96.04541 4972.0 108.327927 2241.0 111.056618 4282.0 120.045326 24378.0 139.051605 8702.0 144.081985 3879.0 172.077011 2465.0 176.058685 3822.0 189.103516 9312.0 209.949234 3539.0 217.098343 353295.0 259.120636 34104.0 264.438202 2741.0 273.033356 2621.0 305.162231 19685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115652 PEPMASS=305.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Na-Benzenolarginine ethylester CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CCCNC(=N)N)N=C(O)c1ccccc1 INCHI=InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) INCHIAUX=YQDHCCVUYCIGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115652 SCANS=13218 58.04055 28918.0 66.0345 5543.0 83.061203 13216.0 84.045273 4099.0 96.045372 39508.0 102.035004 10050.0 111.056557 25598.0 118.662422 2515.0 118.966301 4710.0 120.045578 126389.0 120.055237 4654.0 131.037567 5620.0 137.036011 4179.0 139.051361 32886.0 139.828903 2579.0 144.082077 26813.0 146.961227 50004.0 160.076767 17840.0 172.077286 16529.0 173.107742 4196.0 174.956192 51178.0 176.058289 20621.0 189.10347 54718.0 191.118393 4456.0 214.098312 3883.0 217.098404 1275342.0 228.448502 2704.0 259.120178 92411.0 304.915405 4948.0 324.816559 2386.0 395.195465 2768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115653 PEPMASS=329.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Na-Benzenolarginine ethylester CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CCCNC(=N)N)N=C(O)c1ccccc1 INCHI=InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18) INCHIAUX=YQDHCCVUYCIGSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115653 SCANS=13219 56.577541 2276.0 98.984077 60287.0 100.175797 2328.0 104.28083 2195.0 174.992218 5730.0 176.989639 2665.0 241.094437 31923.0 273.39389 2185.0 283.116028 64129.0 329.157654 536730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115654 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=IFHXSMSQHPVVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115654 SCANS=13220 50.015751 5637.0 51.02338 5168.0 53.039139 22313.0 55.018478 6500.0 55.054729 5620.0 65.03904 15943.0 67.054733 5686.0 68.025993 61603.0 68.997589 8105.0 69.033783 6441.0 72.318207 3808.0 77.039268 6109.0 78.0466 7734.0 79.017906 37454.0 79.054489 83494.0 81.03373 16988.0 81.070236 15725.0 83.049477 8365.0 84.96032 4997.0 85.028847 4133.0 91.054291 35767.0 92.025673 71366.0 92.366966 5549.0 93.033607 9369.0 93.070183 6527.0 94.041283 5612.0 95.049217 170145.0 95.295937 4161.0 96.020554 7007.0 101.002586 4453.0 101.949944 5873.0 105.033401 45423.0 105.044678 5641.0 106.041298 54938.0 107.012932 19469.0 107.049072 258416.0 107.085716 5962.0 108.020576 114009.0 108.05677 33349.0 109.028236 5341.0 109.064751 61921.0 110.036217 67754.0 111.043983 15410.0 118.638802 4703.0 119.049149 39921.0 121.028603 8749.0 121.06472 176568.0 122.036217 36860.0 123.043983 92227.0 124.051872 27311.0 125.059677 483332.0 129.069824 7319.0 133.028595 20577.0 134.036469 32503.0 135.044037 3074300.0 136.192841 4711.0 137.059647 636727.0 141.054413 21243.0 141.069717 21601.0 148.051926 73619.0 149.059204 19542.0 150.031265 25882.0 151.038895 1121371.0 152.048767 3971.0 152.062012 7077.0 152.373672 4670.0 153.017395 7146.0 153.069809 15934.0 154.577942 4708.0 157.042053 4541.0 157.06485 51012.0 159.08049 4467.0 163.038773 364051.0 165.070007 18454.0 167.048798 7353.0 167.708557 3930.0 168.04184 352259.0 168.057022 63851.0 169.048843 5983.0 169.064346 73594.0 171.043823 4494.0 171.080597 8851.0 172.088226 61758.0 174.067017 24206.0 180.056732 6064.0 181.049164 129608.0 181.065094 31069.0 182.0728 54714.0 183.080338 64292.0 184.087891 16467.0 185.059525 227969.0 186.067017 5588.0 195.080627 6606.0 196.051819 65620.0 196.172501 4296.0 197.059494 160182.0 197.972031 4503.0 199.075241 114839.0 200.082977 123394.0 201.054596 9669.0 207.043457 6137.0 208.051163 4341.0 209.060333 6605.0 210.067505 95521.0 211.075089 260115.0 212.045914 9037.0 212.082748 36310.0 213.054413 238247.0 214.898102 4666.0 215.10643 36902.0 223.040009 6415.0 223.077408 4235.0 224.046921 40153.0 225.054108 28517.0 225.090561 85011.0 226.062592 5195.0 227.070023 510780.0 228.077759 1196756.0 230.056732 15981.0 237.054123 9057.0 238.061798 61724.0 239.069901 110171.0 240.077484 23290.0 241.049408 91879.0 243.101959 61439.0 252.040695 13426.0 253.051071 4380.0 253.085205 29416.0 255.064743 213327.0 256.072632 4224933.0 258.051544 7269.0 258.077057 11513.0 266.056671 34613.0 267.064636 721601.0 268.070892 6271.0 269.044769 16400.0 269.080261 17031.0 270.088318 36552.0 271.09491 9074.0 281.079651 23733.0 283.059204 183385.0 284.067322 1093746.0 297.075867 6610.0 297.753662 4835.0 299.090729 12128033.0 300.436218 8193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115655 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=IFHXSMSQHPVVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115655 SCANS=13221 53.039349 3159.0 53.390999 2830.0 56.78273 2380.0 62.528309 2847.0 62.90855 2449.0 65.020447 2517.0 79.054802 5615.0 80.874496 2784.0 82.38237 3059.0 83.172256 2757.0 84.959686 3277.0 90.702057 3083.0 91.054909 3676.0 95.049637 15351.0 106.041573 10411.0 108.020264 26988.0 108.057457 10926.0 119.049217 24312.0 121.064751 34829.0 124.052017 4028.0 125.059891 5502.0 130.20314 2801.0 132.020676 3796.0 134.036697 5257.0 135.043945 222538.0 137.059631 95942.0 137.070374 4281.0 147.044037 22183.0 148.052277 30493.0 151.038834 242192.0 157.064911 6684.0 160.015182 23588.0 163.038834 81152.0 168.042084 6690.0 168.057465 6270.0 169.064835 4255.0 172.087509 22596.0 181.049515 6855.0 182.072784 4374.0 183.081253 14702.0 185.05925 21166.0 196.05336 3661.0 197.060318 14667.0 199.075104 22597.0 200.083069 30849.0 210.067001 28617.0 210.233322 2647.0 211.07486 57063.0 212.084976 5228.0 213.05452 100521.0 215.106628 5554.0 225.053543 3034.0 225.090317 28913.0 227.070053 142207.0 228.077805 301223.0 238.061005 4820.0 239.069351 19945.0 240.078262 14804.0 241.049179 47832.0 242.056183 5383.0 243.100616 27182.0 255.06459 84837.0 256.072693 947078.0 267.064789 76504.0 269.043854 3808.0 270.088531 27373.0 283.058655 23535.0 284.030182 6802.0 284.067505 502372.0 299.09082 2737153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115656 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=IFHXSMSQHPVVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115656 SCANS=13222 50.139118 1883.0 69.833923 2151.0 73.941238 3438.0 92.363762 2660.0 135.043808 13087.0 136.188461 3452.0 158.798019 2483.0 208.999496 2363.0 221.232742 2196.0 261.088959 7769.0 279.523651 2319.0 321.072174 278263.0 321.20163 4559.0 321.239594 41386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115657 PEPMASS=297.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=IFHXSMSQHPVVSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115657 SCANS=13223 52.828609 2029.0 63.20911 1997.0 68.995323 10086.0 73.807426 2109.0 92.928436 2926.0 104.289597 2414.0 112.986031 11956.0 118.651627 2853.0 149.257523 2244.0 183.012497 53302.0 184.019775 5486.0 185.393143 2293.0 202.499313 2217.0 210.032532 24878.0 211.040146 89499.0 216.009705 21479.0 223.040878 2876.0 225.055862 173690.0 238.027374 9323.0 239.035156 31973.0 253.050751 47363.0 254.058472 25989.0 281.046539 3447.0 282.054413 18036.0 297.076904 217608.0 297.153107 183416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115658 PEPMASS=257.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C=CC(=O)c2ccc(O)cc2)c(C)n1 INCHI=InChI=1S/C15H16N2O2/c1-3-17-10-13(11(2)16-17)6-9-15(19)12-4-7-14(18)8-5-12/h4-10,18H,3H2,1-2H3/b9-6+ INCHIAUX=SFCUSJOYYNAHAS-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115658 SCANS=13224 52.930401 2300.0 53.038891 2639.0 55.018318 3158.0 56.05014 3093.0 65.039001 33451.0 65.966537 2725.0 66.034241 2906.0 67.054588 3297.0 68.997513 5097.0 69.444717 2721.0 71.013161 11864.0 72.299088 2464.0 79.017998 2628.0 79.054764 19866.0 80.049767 47381.0 82.065437 3333.0 83.060661 11538.0 91.054367 19328.0 92.04937 10463.0 94.065193 29984.0 95.049179 3039.0 95.060562 5146.0 95.073143 2749.0 107.048553 4951.0 107.051178 4533.0 107.060333 133637.0 108.080627 13175.0 109.028183 4473.0 109.075943 21400.0 111.044113 19877.0 111.054901 3773.0 111.091492 15364.0 115.054077 5766.0 117.068977 3219.0 118.064934 9967.0 119.048943 11922.0 120.067497 4349.0 121.028397 1055814.0 121.075699 25633.0 131.049057 12665.0 133.065247 4760.0 133.07576 37988.0 134.059586 2827.0 135.055161 384164.0 135.091492 122613.0 137.107254 81998.0 139.086136 4709.0 145.075974 23960.0 146.05954 2699.0 147.044128 31009.0 160.075729 9304.0 163.086487 303536.0 170.060211 6268.0 171.04361 5696.0 183.066666 3339.0 184.075394 19576.0 187.087967 30704.0 188.069778 4495.0 211.085876 13959.0 224.094086 5621.0 229.096817 41247.0 239.117416 15455.0 257.128082 1487939.0 258.200317 2888.0 264.072601 2646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115659 PEPMASS=255.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C=CC(=O)c2ccc(O)cc2)c(C)n1 INCHI=InChI=1S/C15H16N2O2/c1-3-17-10-13(11(2)16-17)6-9-15(19)12-4-7-14(18)8-5-12/h4-10,18H,3H2,1-2H3/b9-6+ INCHIAUX=SFCUSJOYYNAHAS-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115659 SCANS=13225 50.002621 2389.0 55.1735 2605.0 59.17971 2689.0 64.486816 2394.0 66.034622 23083.0 69.094391 3378.0 73.029053 3026.0 81.9151 2814.0 88.9291 2653.0 91.030022 11598.0 92.013924 3727.0 93.034554 263098.0 94.065971 5935.0 95.013817 26922.0 95.050056 6142.0 105.034233 5642.0 105.045891 43559.0 107.061523 138653.0 107.085907 2466.0 108.021667 80611.0 108.081123 5362.0 117.009399 2785.0 117.034714 25414.0 119.061432 31965.0 121.029694 3567.0 121.040558 2591.0 123.045158 25677.0 132.032333 9260.0 132.058228 3069.0 133.040787 122717.0 133.065872 33372.0 135.045212 5646.0 135.092758 230429.0 140.668701 2731.0 144.045258 11115.0 145.029251 15432.0 145.040924 3938.0 146.048447 54721.0 158.037216 10797.0 161.072327 30772.0 169.065887 12371.0 172.076859 11898.0 183.043564 5033.0 184.038773 5995.0 184.054245 9586.0 185.048828 30184.0 185.071518 30604.0 186.055618 13105.0 197.057816 28944.0 198.067642 5659.0 208.063858 19902.0 209.072464 34884.0 211.050858 14805.0 213.102982 11331.0 222.07988 11497.0 225.066849 26541.0 226.074692 52858.0 227.082581 346732.0 237.10199 5438.0 239.082077 34192.0 255.113953 2090258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115660 PEPMASS=279.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C=CC(=O)c2ccc(O)cc2)c(C)n1 INCHI=InChI=1S/C15H16N2O2/c1-3-17-10-13(11(2)16-17)6-9-15(19)12-4-7-14(18)8-5-12/h4-10,18H,3H2,1-2H3/b9-6+ INCHIAUX=SFCUSJOYYNAHAS-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115660 SCANS=13226 67.339821 2133.0 73.955002 2104.0 75.193878 2098.0 80.948021 3285.0 84.95961 4346.0 136.073929 2301.0 139.425095 1982.0 149.02269 17480.0 191.104538 2715.0 226.451721 2145.0 279.110596 99231.0 279.154846 9029.0 291.787567 2281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115661 PEPMASS=511.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(1-ethyl-3-methylpyrazol-4-yl)-1-(4-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C=CC(=O)c2ccc(O)cc2)c(C)n1 INCHI=InChI=1S/C15H16N2O2/c1-3-17-10-13(11(2)16-17)6-9-15(19)12-4-7-14(18)8-5-12/h4-10,18H,3H2,1-2H3/b9-6+ INCHIAUX=SFCUSJOYYNAHAS-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115661 SCANS=13227 83.198776 2342.0 86.412971 2464.0 92.401558 2522.0 102.956619 4512.0 136.249222 2782.0 146.960159 2638.0 182.602432 2671.0 238.931061 3267.0 255.112732 31137.0 511.240051 2966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115662 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-benzylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1ccccc1 INCHI=InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2 INCHIAUX=AEIVRFFWQSJCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115662 SCANS=13228 66.761833 2352.0 73.975372 2395.0 76.364166 2209.0 93.034241 5562.0 101.03968 76709.0 108.314819 2246.0 109.029442 3096.0 131.050247 13335.0 136.251434 3381.0 139.055344 11330.0 173.751358 2692.0 178.078979 46803.0 179.086624 105062.0 179.104752 3869.0 182.987213 3423.0 195.081314 22536.0 206.073669 102596.0 207.081711 1058389.0 210.980759 3389.0 221.061218 5226.0 223.076523 73329.0 230.987152 2818.0 239.734512 2517.0 251.071548 1432343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115663 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-benzylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1ccccc1 INCHI=InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2 INCHIAUX=AEIVRFFWQSJCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115663 SCANS=13229 51.023602 3306.0 53.03904 43629.0 55.018291 4510.0 59.493511 2726.0 65.039253 4215.0 72.026581 2853.0 77.0392 14361.0 79.054527 494775.0 80.540123 3098.0 81.033623 6450.0 91.054413 44063.0 92.388206 3887.0 95.049263 621097.0 95.084961 3650.0 98.984467 5158.0 103.046898 3397.0 103.05426 57524.0 105.044724 5942.0 107.049133 1634425.0 121.028358 403022.0 125.059273 7085.0 131.049225 4855.0 147.043915 30460.0 175.038895 5098762.0 193.049438 12247.0 216.06456 18759.0 224.192657 3186.0 235.094254 4732.0 253.085617 1668379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115664 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-benzylchromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1ccccc1 INCHI=InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2 INCHIAUX=AEIVRFFWQSJCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115664 SCANS=13230 60.554581 2525.0 64.793243 2545.0 66.760246 3147.0 67.123154 2536.0 67.186348 2378.0 68.976433 2139.0 78.738937 2422.0 92.400673 3895.0 101.039619 4193.0 118.560066 2650.0 118.684677 2762.0 132.391693 2283.0 146.960953 10090.0 162.54599 2767.0 198.011047 2853.0 204.75589 3269.0 207.081345 46439.0 215.687851 2665.0 251.071548 79734.0 344.04599 2646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115665 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-benzylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1ccccc1 INCHI=InChI=1S/C16H12O3/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11/h1-9,17H,10H2 INCHIAUX=AEIVRFFWQSJCAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115665 SCANS=13231 53.142269 2168.0 78.022324 2393.0 84.959686 2548.0 91.054733 2083.0 94.443733 2446.0 118.672157 3583.0 141.797913 2330.0 181.049698 20427.0 219.478928 2137.0 269.047852 3084.0 274.55658 22891.0 275.067383 573947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115666 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Negletein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O INCHI=InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 INCHIAUX=ZTHLHHDJRXJGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115666 SCANS=13232 55.01857 7144.0 55.914162 3886.0 57.070419 18098.0 58.065559 6417.0 59.226479 3936.0 64.942062 3829.0 68.997437 64996.0 69.350807 4786.0 71.085907 18329.0 84.020821 9538.0 85.101822 5086.0 92.361313 4791.0 94.888573 3810.0 95.013077 16544.0 95.085678 16363.0 99.007713 86976.0 102.046333 21513.0 103.054176 170375.0 105.033447 286024.0 109.101227 5869.0 112.015419 60275.0 115.055473 4375.0 116.062149 33417.0 123.007584 454085.0 127.002563 93184.0 128.061844 9872.0 129.033005 16305.0 131.049194 24433.0 137.023438 51126.0 138.088821 104022.0 139.001495 5595.0 140.010452 80140.0 140.061859 22872.0 141.018234 81295.0 141.069992 8325.0 144.056808 18971.0 145.064835 4985.0 147.043396 6396.0 151.002701 7048.0 154.997681 28066.0 155.033951 18020.0 155.048965 17569.0 157.938568 4172.0 165.017838 5795.0 168.005264 1310039.0 168.057098 64525.0 169.01207 6212.0 169.064499 6855.0 171.043533 43516.0 172.051453 5873.0 173.058945 6121.0 179.048782 16577.0 183.028534 113542.0 183.044708 7321.0 183.173187 5105.0 184.05159 48679.0 185.059326 17254.0 186.015747 1379186.0 186.067276 26395.0 196.051468 61031.0 197.059769 15051.0 200.047745 5745.0 207.04451 5911.0 211.074677 8464.0 213.054672 42089.0 218.057114 6965.0 224.04631 49228.0 225.054291 46166.0 233.045151 17493.0 239.070206 46611.0 240.231674 101387.0 241.049164 82719.0 242.057037 400947.0 252.042618 31246.0 253.049072 282916.0 267.064209 22806.0 269.043976 149698.0 270.05191 11402553.0 284.030914 7968.0 284.065918 6526.0 285.075287 13966854.0 285.28891 130375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115667 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Negletein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O INCHI=InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 INCHIAUX=ZTHLHHDJRXJGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115667 SCANS=13233 53.03907 4188.0 54.635639 3448.0 55.01828 4186.0 55.852081 3871.0 57.070389 9158.0 58.065739 4289.0 66.738297 3687.0 66.856689 4110.0 67.054657 4789.0 68.997498 53455.0 69.350777 4391.0 71.012878 4417.0 71.085876 8522.0 73.947647 3567.0 81.03344 4780.0 81.069733 3785.0 84.02108 7709.0 84.959877 5833.0 86.096748 5236.0 95.012833 22023.0 95.085518 6833.0 99.007652 56430.0 102.046387 8698.0 102.10437 4161.0 103.054199 136411.0 105.033386 215140.0 112.015244 44251.0 115.054207 4341.0 116.062286 19147.0 123.007507 331893.0 123.236343 3509.0 124.830887 3395.0 127.002533 75606.0 128.062042 7591.0 129.034073 3999.0 131.049179 21068.0 137.023361 40575.0 140.01033 61238.0 140.061874 15304.0 141.018387 41814.0 141.069901 6155.0 144.0569 8728.0 147.044083 15209.0 150.5439 3784.0 151.002594 16085.0 154.996841 18246.0 155.033951 6514.0 155.048492 3887.0 156.441574 3976.0 165.018234 4882.0 168.005157 1147005.0 168.057007 32990.0 169.012192 3992.0 169.064636 4695.0 171.043121 31345.0 172.051666 5043.0 179.048157 5229.0 183.02858 78218.0 183.17334 5609.0 184.051453 33526.0 185.060257 14094.0 186.015656 764976.0 186.066406 26316.0 196.051193 41662.0 197.060226 8608.0 207.044312 5344.0 211.075195 4712.0 213.054123 21303.0 224.045319 30749.0 225.053741 40236.0 233.043869 6118.0 239.069031 43852.0 240.231201 58851.0 241.049728 57187.0 242.056854 291139.0 252.040756 25823.0 253.049042 205759.0 267.061981 8386.0 268.909576 5361.0 269.043976 115145.0 270.051819 8355765.0 271.198517 5313.0 283.839233 8152.0 284.032074 4332.0 285.075226 10470287.0 285.288422 73027.0 286.320251 6215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115668 PEPMASS=307.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Negletein CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O INCHI=InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 INCHIAUX=ZTHLHHDJRXJGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115668 SCANS=13234 58.302319 3165.0 69.898521 3161.0 79.93425 3462.0 130.646149 3332.0 134.213181 3260.0 157.950546 2887.0 209.779053 4515.0 223.09166 3477.0 225.222397 3811.0 292.035004 5745.0 305.669281 3379.0 307.05722 8020591.0 325.067719 48738.0 337.194275 3801.0 348.083649 89538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115669 PEPMASS=307.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Negletein CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O INCHI=InChI=1S/C16H12O5/c1-20-13-8-12-14(16(19)15(13)18)10(17)7-11(21-12)9-5-3-2-4-6-9/h2-8,18-19H,1H3 INCHIAUX=ZTHLHHDJRXJGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115669 SCANS=13235 50.261829 2241.0 57.721279 2470.0 62.97538 2022.0 73.953087 2252.0 84.062012 2082.0 104.280769 3335.0 118.646988 2764.0 118.655586 2409.0 246.233185 2266.0 307.057129 1402624.0 307.187103 35316.0 325.06723 4570.0 327.697205 2586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115670 PEPMASS=343.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1OC INCHI=InChI=1S/C18H18N2O3S/c1-9-7-10(2)20-18-14(9)15(19)17(24-18)16(21)11-5-6-12(22-3)13(8-11)23-4/h5-8H,19H2,1-4H3 INCHIAUX=BMAZWWPDYCPMNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115670 SCANS=13236 53.039028 7298.0 65.038887 20571.0 66.046387 4529.0 68.997398 6167.0 79.05452 30812.0 94.041153 18106.0 104.281723 4460.0 109.009911 4197.0 109.028473 10402.0 109.064651 18256.0 121.018379 5054.0 121.028236 153097.0 121.037743 7628.0 122.036011 26876.0 123.026161 9924.0 126.030983 18198.0 128.98761 4369.0 133.075806 66198.0 139.044388 8699.0 145.076599 22305.0 146.083862 28586.0 149.023117 461778.0 150.037048 225335.0 151.045105 4405.0 152.052612 56123.0 155.070007 17232.0 162.024628 6481.0 162.036926 154630.0 164.039154 6481.0 164.053375 15520.0 165.05455 495562.0 175.032303 6870.0 176.039642 6270.0 177.047852 1278474.0 178.055527 200057.0 179.0634 758205.0 180.048401 6635.0 181.01915 5119.0 193.042938 7111.0 203.06366 18688.0 205.042755 1549417.0 207.05835 6413.0 209.105545 6412.0 214.069397 5448.0 215.063568 22442.0 216.071198 9546.0 226.067551 9154.0 227.076523 133931.0 229.077805 5340.0 237.060501 7899.0 237.102676 7152.0 238.068344 37587.0 240.048874 7405.0 240.23175 8085.0 241.078384 53975.0 242.086548 18186.0 244.066803 19246.0 253.053772 27950.0 253.079437 64665.0 254.062454 119204.0 255.071472 225660.0 257.074951 33346.0 265.052307 4766.0 266.062805 53972.0 267.059021 37476.0 268.067932 9101.0 269.073761 718112.0 270.055969 67814.0 270.081451 10748.0 271.090729 7821.0 281.075439 149552.0 282.057556 363713.0 283.065094 310808.0 283.098969 10127.0 285.068512 229945.0 294.057861 7784.0 296.036682 239280.0 297.031921 8506.0 297.068817 199334.0 298.077057 63721.0 299.084229 2869638.0 307.052948 9445.0 308.034912 5919.0 309.068115 181803.0 310.051788 108673.0 311.049133 13015.0 311.084442 113249.0 312.067627 176273.0 313.063385 654132.0 314.071075 257065.0 325.063263 241191.0 327.079041 11653374.0 328.08667 352458.0 328.121002 9079.0 341.096832 6387.0 343.110352 13068199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115671 PEPMASS=365.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1OC INCHI=InChI=1S/C18H18N2O3S/c1-9-7-10(2)20-18-14(9)15(19)17(24-18)16(21)11-5-6-12(22-3)13(8-11)23-4/h5-8H,19H2,1-4H3 INCHIAUX=BMAZWWPDYCPMNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115671 SCANS=13237 100.232643 2110.0 104.279488 3685.0 221.972122 2322.0 364.077423 2707.0 365.093719 56357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115672 PEPMASS=225.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxychalcone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ INCHIAUX=UAHGNXFYLAJDIN-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115672 SCANS=13238 53.039268 2338.0 62.155602 2513.0 65.039062 6087.0 66.058723 2526.0 71.952164 3208.0 79.054558 25631.0 91.054169 6035.0 101.94989 167829.0 103.054237 455207.0 105.033791 2439.0 107.049133 37013.0 111.044182 5134.0 119.049141 29763.0 119.960518 79227.0 121.02845 551070.0 131.049194 991238.0 137.971069 56318.0 142.976334 17905.0 147.04393 88415.0 155.981354 4119.0 156.975815 11502.0 157.981262 3819.0 160.987 73530.0 166.065216 48205.0 167.073242 6076.0 177.956924 2970.0 178.078003 10028.0 178.956146 4678.0 178.997696 28397.0 179.085709 51510.0 179.481705 2672.0 182.084045 11015.0 183.091385 35715.0 183.106689 2893.0 184.003281 16733.0 197.095856 3130.0 201.973129 5902.0 207.080307 51994.0 210.067337 3702.0 225.090942 882941.0 225.136627 69835.0 403.202423 2481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115673 PEPMASS=223.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxychalcone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ INCHIAUX=UAHGNXFYLAJDIN-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115673 SCANS=13239 51.876652 27740.0 66.759483 39033.0 69.033997 32972.0 82.416344 39405.0 91.01889 383170.0 92.027412 172024.0 93.034431 6085017.0 95.01387 392031.0 108.021637 983569.0 117.034531 5863037.0 121.029343 1054803.0 123.008133 39152.0 123.044891 36717.0 132.021378 499502.0 145.029724 466045.0 152.062744 40326.0 153.070312 43489.0 167.08699 67797.0 176.062805 62835.0 177.070358 306223.0 178.026016 53314.0 179.085648 40200.0 180.058319 453084.0 181.065872 683124.0 193.066132 817901.0 195.081467 1601961.0 199.075974 177884.0 204.058975 482869.0 205.066391 257159.0 206.072708 65714.0 208.052536 57158.0 209.907547 67970.0 221.060013 391001.0 222.067276 272667.0 222.19696 33908.0 223.076523 126623048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115674 PEPMASS=225.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxychalcone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ INCHIAUX=UAHGNXFYLAJDIN-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115674 SCANS=13240 50.015659 19121.0 51.023571 25109.0 53.039131 16903.0 55.018188 32648.0 63.024021 16392.0 65.039009 503746.0 65.042763 26232.0 68.997528 95598.0 69.033943 21462.0 71.013153 128260.0 74.719383 12880.0 77.039299 93334.0 79.018318 27786.0 79.054573 824841.0 82.38221 18980.0 91.054428 274321.0 95.049477 69876.0 102.046547 62092.0 103.054237 14842031.0 105.033081 18244.0 107.049118 802348.0 109.028313 61832.0 111.044212 224393.0 119.049217 680675.0 121.028503 12491680.0 131.049255 19596460.0 136.182678 16042.0 144.081207 34269.0 147.044083 1698277.0 165.069397 68790.0 166.064911 15683.0 178.077927 317197.0 179.085526 909981.0 181.065353 20749.0 182.07164 29336.0 197.096451 100332.0 197.626694 17829.0 207.08046 959742.0 210.067947 156456.0 225.091034 19287842.0 239.072311 14626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115675 PEPMASS=223.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxychalcone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ INCHIAUX=UAHGNXFYLAJDIN-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115675 SCANS=13241 59.501652 14064.0 75.309357 18022.0 79.606216 15865.0 82.975067 16580.0 91.018982 213443.0 92.027039 33423.0 92.371887 23095.0 93.03447 2958414.0 95.01368 244866.0 95.049911 16839.0 101.039757 19475.0 103.677994 18337.0 108.021637 511466.0 117.034492 2646507.0 119.013474 22323.0 121.029297 566379.0 129.071243 16888.0 132.021561 243806.0 141.479935 18029.0 145.029175 195337.0 153.070221 18747.0 167.086441 30788.0 173.471375 20569.0 176.063049 39800.0 177.070419 139630.0 178.025284 21327.0 178.080322 21828.0 180.058029 205370.0 181.065491 262129.0 193.065811 345934.0 195.081024 657399.0 198.951218 21396.0 199.0755 65670.0 204.058014 260123.0 205.065765 127871.0 206.073959 38575.0 208.052048 41847.0 209.745407 41744.0 221.060501 220398.0 222.068268 93765.0 222.210953 35504.0 223.076279 51746068.0 223.946823 26148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115676 PEPMASS=447.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxychalcone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1 INCHI=InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+ INCHIAUX=UAHGNXFYLAJDIN-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115676 SCANS=13242 66.84758 2673.0 73.16835 2524.0 73.974213 3682.0 78.827316 2202.0 92.401207 3088.0 133.082642 2712.0 136.247665 2735.0 146.947876 4000.0 146.961075 87163.0 146.973602 3672.0 154.560104 2256.0 158.012177 2436.0 174.955994 117779.0 174.972427 4812.0 179.360092 2207.0 212.810532 2399.0 223.07637 72213.0 226.204987 2723.0 242.943542 53211.0 277.946381 3088.0 310.931061 4745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115677 PEPMASS=297.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C18H17FN2O/c1-12-15(16-4-2-3-5-17(16)21-12)10-11-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=QIEJNWZVUOGSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115677 SCANS=13243 51.02359 5641.0 57.64703 3002.0 61.077991 2881.0 71.029549 21120.0 73.405937 2967.0 75.02314 3733.0 79.018379 3408.0 80.049744 4353.0 84.960037 22527.0 91.054352 29210.0 99.024117 4544.0 104.300652 3608.0 113.03994 16312.0 115.054153 37987.0 115.838272 4396.0 116.061737 5674.0 117.057373 63202.0 117.069847 101990.0 118.065063 6852.0 119.021133 3512.0 123.024078 823426.0 124.027008 5206.0 126.440163 3318.0 129.069855 14571.0 130.065338 85221.0 131.07312 23334.0 131.085648 95735.0 132.081024 18863.0 136.228683 3592.0 140.05127 6706.0 141.069778 64071.0 142.065536 16415.0 143.072998 1633458.0 144.080444 4809.0 156.081146 14476.0 157.088501 63692.0 157.578888 5144.0 158.096436 9692340.0 158.616089 4233.0 158.927582 13208.0 166.066116 168586.0 176.93866 17166.0 194.946701 3350.0 210.13707 4707.0 210.156525 5034.0 232.927994 19214.0 250.938736 5596.0 262.102417 21424.0 266.997406 4284.0 280.112732 47417.0 296.987823 5727.0 297.139313 406026.0 299.0625 4817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115678 PEPMASS=319.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C18H17FN2O/c1-12-15(16-4-2-3-5-17(16)21-12)10-11-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=QIEJNWZVUOGSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115678 SCANS=13244 55.09507 2106.0 67.917709 2422.0 68.71357 2826.0 73.962547 2374.0 88.302841 2521.0 92.392487 3854.0 102.70356 2366.0 108.252281 2739.0 117.865013 2647.0 184.201599 2580.0 224.008652 2789.0 319.121277 2493959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115679 PEPMASS=295.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C18H17FN2O/c1-12-15(16-4-2-3-5-17(16)21-12)10-11-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=QIEJNWZVUOGSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115679 SCANS=13245 55.17791 2625.0 68.995193 4820.0 77.490471 2463.0 77.647919 2844.0 85.440338 2551.0 92.404778 3711.0 92.458488 2579.0 92.995193 2662.0 95.030212 40953.0 105.742203 3055.0 110.166412 3323.0 126.905479 5238.0 130.066223 45334.0 130.98349 3623.0 136.933334 4878.0 137.923096 3083.0 138.036148 2331520.0 144.082031 15820.0 156.082031 4977.0 161.048782 3628.0 163.174911 2741.0 164.92746 10683.0 209.8349 6009.0 230.986664 52111.0 254.986771 6767.0 264.331604 2829.0 287.352264 3755.0 295.125488 2910066.0 297.760986 2838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115680 PEPMASS=341.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C18H17FN2O/c1-12-15(16-4-2-3-5-17(16)21-12)10-11-20-18(22)13-6-8-14(19)9-7-13/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=QIEJNWZVUOGSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115680 SCANS=13246 74.101822 2293.0 82.425781 3254.0 89.419937 2320.0 92.995499 3998.0 121.690788 2540.0 138.036102 72407.0 144.535873 2356.0 154.993362 2480.0 158.014191 2726.0 188.625427 2158.0 190.760422 2609.0 192.989624 10636.0 204.989822 5036.0 254.986877 25881.0 295.125183 155231.0 320.97818 17211.0 340.984558 23636.0 341.23175 4461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115681 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxy-1-(1,2,3,4-tetrahydrobeta-carbolinyl)benzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NCCc3c2[nH]c2ccccc32)c1OC INCHI=InChI=1S/C19H20N2O2/c1-22-16-9-5-7-14(19(16)23-2)17-18-13(10-11-20-17)12-6-3-4-8-15(12)21-18/h3-9,17,20-21H,10-11H2,1-2H3 INCHIAUX=YQAZPQFCMIGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115681 SCANS=13247 57.31633 2902.0 63.528488 3178.0 66.733459 2927.0 75.044327 15742.0 81.454353 3240.0 91.054222 20889.0 92.368797 3703.0 93.033539 5009.0 93.070068 4009.0 103.054283 21191.0 106.065323 4051.0 114.816917 3330.0 115.054047 42463.0 116.19976 3901.0 117.057297 13453.0 117.069946 62047.0 121.064842 30989.0 121.774521 3853.0 122.060249 6371.0 124.051659 5773.0 125.059921 4215.0 129.069626 5974.0 130.065201 533844.0 131.049088 5512.0 135.043747 5739.0 136.051941 112360.0 137.059769 32745.0 138.054596 3300.0 139.074539 3482.0 142.065231 88886.0 143.072968 61542.0 144.080841 5065048.0 148.051804 21225.0 149.059662 13663.0 151.062927 35133.0 151.075485 57873.0 154.065643 15217.0 155.059738 5005.0 156.081131 8323.0 157.089096 7672.0 158.083862 23094.0 160.05191 22389.0 160.075348 4398.0 163.075958 6890.0 166.086273 164818.0 167.073212 4683.0 171.09201 3941.0 175.075607 25857.0 180.081223 6740.0 181.087982 6096.0 192.081268 7410.0 193.253357 3585.0 194.096191 6062.0 204.080429 94856.0 205.08847 106459.0 206.09639 80845.0 207.103302 6672.0 216.081268 26563.0 217.088425 192992.0 218.096344 168396.0 219.103729 12481.0 220.075287 29772.0 220.111832 25025.0 222.091782 59561.0 230.096054 6383.0 232.075485 124562.0 233.083542 308410.0 234.091125 242760.0 235.063385 5071.0 235.098465 12312.0 236.107025 147742.0 237.114426 5147.0 238.098984 5312.0 246.091278 54872.0 247.098846 121100.0 248.106827 1036003.0 249.082901 8856.0 249.114548 419882.0 250.08609 456930.0 250.116653 16463.0 251.093521 26982.0 253.121719 18800.0 260.105865 14306.0 261.115234 7964.0 262.086578 6340.0 263.097687 23320.0 264.101715 651819.0 265.077118 5151.0 265.109558 204529.0 266.117371 221565.0 276.101898 7272.0 277.111145 4414.0 278.11795 44597.0 280.133057 3645180.0 292.132385 99946.0 309.159424 1233744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115682 PEPMASS=617.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxy-1-(1,2,3,4-tetrahydrobeta-carbolinyl)benzene CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NCCc3c2[nH]c2ccccc32)c1OC INCHI=InChI=1S/C19H20N2O2/c1-22-16-9-5-7-14(19(16)23-2)17-18-13(10-11-20-17)12-6-3-4-8-15(12)21-18/h3-9,17,20-21H,10-11H2,1-2H3 INCHIAUX=YQAZPQFCMIGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115682 SCANS=13248 51.652451 2614.0 54.543209 2342.0 82.400848 3007.0 116.756912 3103.0 130.065506 5137.0 131.002625 2694.0 144.080963 71054.0 217.088074 3119.0 248.106491 11609.0 249.115952 4669.0 264.102539 5560.0 280.132538 43987.0 309.159607 68257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115683 PEPMASS=383.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Reserpiline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12?,16-,17?,20-/m0/s1 INCHIAUX=KXEMQEGRZWUKJS-OYAHXXTFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115683 SCANS=13249 50.16227 4895.0 52.765419 4708.0 54.304901 4811.0 55.018269 5683.0 55.054699 30246.0 56.04995 553171.0 62.121109 5550.0 67.054611 12302.0 68.049713 41319.0 69.03392 6012.0 70.065407 64395.0 77.039131 6256.0 79.054543 56144.0 80.049782 53376.0 81.05735 22346.0 81.070168 66695.0 82.065422 24562.0 83.013 12537.0 84.081009 118195.0 91.054283 242862.0 93.057114 9908.0 93.069832 22174.0 94.065292 12403.0 95.049171 147716.0 96.04438 5087.0 96.080948 21425.0 103.053703 40722.0 105.069946 39456.0 106.064957 47576.0 107.04882 64066.0 107.072533 63808.0 108.044327 18042.0 108.057373 40061.0 108.080643 413514.0 109.02916 6180.0 109.064796 35185.0 115.054123 229845.0 116.048981 7078.0 116.062134 21260.0 117.057487 31826.0 117.069794 96866.0 118.065163 55546.0 119.049141 23001.0 119.08548 35234.0 120.044197 5798.0 120.080704 84679.0 121.064583 24725.0 121.088448 7243.0 122.096184 22686.0 123.043839 30269.0 124.03923 225100.0 125.059738 19582.0 128.061646 11392.0 129.069885 46626.0 130.064911 186610.0 131.049347 31280.0 131.072876 1481015.0 132.056808 109572.0 132.080704 35734.0 133.052429 21080.0 133.064743 50696.0 134.060684 41552.0 134.096085 75803.0 135.044052 29496.0 136.07579 31566.0 139.038452 7108.0 140.034943 7694.0 141.053207 6264.0 142.065079 432579.0 143.072906 2256102.0 144.057114 56194.0 144.080673 1264413.0 145.052307 11593.0 145.06459 46487.0 145.088516 29587.0 146.060394 64462.0 146.096283 90810.0 147.043961 24659.0 147.067871 67236.0 147.0802 529291.0 148.075684 88550.0 149.059219 9557.0 150.09166 33889.0 152.071381 8397.0 153.05423 135338.0 154.065125 27196.0 155.072174 40455.0 156.080826 32954.0 157.051666 12334.0 157.088943 33596.0 158.059784 103727.0 158.072418 21675.0 158.0961 7782.0 159.067795 5482043.0 160.075607 350419.0 161.05867 8503.0 161.083527 64780.0 162.091171 929778.0 164.070404 28951.0 165.054596 7161.0 167.069946 125961.0 168.080582 28333.0 169.089111 50636.0 170.05983 31695.0 171.06723 25794.0 172.075821 127931.0 173.083359 326354.0 173.09996 11241.0 174.091232 23501554.0 176.07077 20418.0 177.053696 9670.0 178.085953 503578.0 179.070099 31973.0 180.102402 7475.0 181.088257 30054.0 182.060547 8218.0 184.075272 84712.0 185.083862 108796.0 186.091125 334323.0 187.098892 110053.0 188.07019 30348.0 188.106903 257494.0 190.085953 659048.0 192.103577 6118.0 193.084671 8508.0 196.07663 10568.0 197.083572 123571.0 198.090881 120274.0 199.101074 115756.0 200.106796 483730.0 201.101196 40824.0 202.087418 17723.0 202.123276 9046.0 204.10199 49322.0 208.079773 5953.0 208.096191 190546.0 210.09111 65019.0 210.111908 511697.0 211.099792 37061.0 212.107346 203911.0 213.102158 23383.0 214.087433 10076.0 214.107681 48872.0 215.117386 34454.0 221.120193 10460.0 222.112152 2530888.0 223.097748 24859.0 224.107422 43850.0 226.120911 12355.0 227.117096 33183.0 228.123627 10839.0 229.132782 117761.0 233.118271 7655.0 234.092499 12038.0 235.098312 12083.0 236.106796 31675.0 237.114624 90544.0 238.123398 79598.0 239.115784 82837.0 248.106461 11730.0 249.114212 34229.0 250.122482 25695.0 251.119003 26382.0 252.138885 143002.0 253.131241 45311.0 255.146881 11260.0 262.122955 8463.0 263.131714 7349.0 264.100067 6711.0 264.136261 29828.0 266.14975 8491.0 267.145203 6692.0 268.097046 11946.0 276.103119 6392.0 276.139313 7548.0 279.118469 7973.0 279.149109 8571.0 280.093536 8085.0 281.163055 80792.0 282.112366 20811.0 290.117371 9398.0 292.130768 6772.0 294.147766 25010.0 296.109558 9748.0 306.145874 8651.0 307.142578 27452.0 315.970184 6377.0 319.668213 6496.0 322.143463 25440.0 323.177826 12336.0 351.169098 183235.0 354.168121 27908.0 366.168243 27831.0 368.171295 10326.0 382.185669 9111.0 383.19574 10440574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115684 PEPMASS=382.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Reserpiline CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12?,16-,17?,20-/m0/s1 INCHIAUX=KXEMQEGRZWUKJS-OYAHXXTFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115684 SCANS=13250 55.054642 6081.0 66.093117 2491.0 92.361282 3335.0 123.080513 6784.0 127.039963 3715.0 136.07576 22326.0 153.054855 3383.0 158.059647 3859.0 159.066589 6306.0 160.07547 18727.0 172.061676 3493.0 172.075806 22402.0 173.083069 24960.0 174.091202 80966.0 185.068939 2940.0 186.091202 69990.0 187.096832 12546.0 197.082367 3887.0 198.092087 5707.0 199.085968 74471.0 200.092224 34341.0 201.102768 5038.0 208.098892 4900.0 210.091125 4534.0 211.152344 3137.0 212.093887 4906.0 213.101501 41578.0 214.08783 7199.0 214.109131 48881.0 222.111679 19942.0 223.085358 6302.0 225.10228 6329.0 227.117676 143396.0 228.120972 64760.0 235.166351 3466.0 236.093521 5776.0 238.109314 53701.0 239.117615 83283.0 240.12114 18198.0 246.112503 4882.0 251.094345 4061.0 251.117432 153580.0 252.124115 15274.0 253.133194 260895.0 254.140701 14793.0 255.148697 4763.0 264.125977 5403.0 265.097015 28239.0 265.132385 19432.0 266.103851 35177.0 266.136658 5452.0 267.110718 24494.0 267.145172 4808.0 276.090546 4764.0 277.096832 4592.0 277.131561 5443.0 279.112885 19266.0 279.148712 84765.0 280.083771 4672.0 280.118042 9233.0 280.15271 33098.0 281.091125 11617.0 281.164093 99934.0 291.111298 3155.0 293.091583 31748.0 293.124847 4331.0 294.09549 19681.0 295.107269 188237.0 295.138824 6815.0 295.179657 10881.0 296.110321 62136.0 297.122528 6086.0 298.132294 3874.0 299.135742 3578.0 309.123566 21126.0 309.158325 2964.0 310.127167 11708.0 321.160126 15925.0 322.161499 3516.0 323.138153 5629.0 323.174438 32167.0 325.153809 12747.0 326.121033 3698.0 339.170929 16618.0 349.153748 55866.0 350.156891 16667.0 353.185425 16257.0 354.191589 12989.0 365.184814 15017.0 367.111206 5334.0 367.164368 220806.0 381.180328 510730.0 382.18634 941252.0 383.197144 34836.0 659.330933 3070.0 771.767578 3689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115685 PEPMASS=427.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Reserpiline CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12?,16-,17?,20-/m0/s1 INCHIAUX=KXEMQEGRZWUKJS-OYAHXXTFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115685 SCANS=13251 70.520943 2088.0 81.938873 2176.0 92.395393 2248.0 109.5653 2388.0 111.157837 2248.0 127.040482 11837.0 161.064163 2378.0 195.847275 2577.0 292.188263 2590.0 299.12027 2708.0 366.157776 9671.0 381.181732 24170.0 428.722717 3106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115686 PEPMASS=417.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Reserpiline CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12?,16-,17?,20-/m0/s1 INCHIAUX=KXEMQEGRZWUKJS-OYAHXXTFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115686 SCANS=13252 51.48716 2512.0 55.088219 2111.0 207.38884 2304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115687 PEPMASS=381.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Reserpiline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12 INCHI=InChI=1S/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/t12?,16-,17?,20-/m0/s1 INCHIAUX=KXEMQEGRZWUKJS-OYAHXXTFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115687 SCANS=13253 66.747513 2472.0 67.018562 69215.0 68.997704 4225.0 81.34388 2408.0 92.384247 3562.0 101.024483 11457.0 118.663849 3008.0 126.20224 2320.0 127.040047 206815.0 128.351028 2253.0 136.218002 3144.0 143.414398 2277.0 146.961044 5225.0 170.061432 49835.0 173.04892 3351.0 183.056412 3143.0 184.064499 14052.0 227.706573 2898.0 237.388275 2558.0 304.120758 3186.0 305.131378 3560.0 306.137878 13590.0 349.157684 4169.0 366.158813 158696.0 366.211121 5591.0 381.18277 316944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115688 PEPMASS=262.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=oxolinic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115688 SCANS=13254 52.93425 70839.0 74.805367 67344.0 79.05407 88779.0 82.409554 71061.0 104.049637 74801.0 106.028168 92205.0 106.065369 78497.0 115.054001 173840.0 118.064911 2791016.0 130.06488 3756036.0 130.075821 144215.0 132.080032 371292.0 133.02861 97558.0 136.039307 90663.0 137.022476 99426.0 138.992752 82418.0 142.064606 1401315.0 143.049011 163558.0 146.059738 3127860.0 148.038986 5376325.0 149.02301 102461.0 158.023773 1320553.0 158.059799 9331123.0 160.023727 172139.0 160.039093 4849632.0 160.074554 162658.0 163.025665 88343.0 170.059677 1326264.0 172.038956 4202567.0 174.054428 298293.0 176.033783 1206831.0 176.070251 2639441.0 177.041565 96563.0 186.054596 2105945.0 187.025955 801396.0 187.042862 100413.0 187.062302 869050.0 188.034012 4797216.0 188.070175 3111709.0 190.048676 108840.0 198.05365 81656.0 200.07019 4240881.0 201.041504 2260560.0 212.509735 91653.0 214.014236 575503.0 214.048569 352363.0 215.020767 4147844.0 216.028503 10335829.0 216.064987 9855379.0 217.075165 90198.0 229.036652 2213032.0 232.059738 155206.0 233.031464 2099319.0 234.039169 26098520.0 242.043564 317919.0 244.059921 66643244.0 247.046936 149315.0 262.070465 312897536.0 264.073425 402274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115689 PEPMASS=284.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=oxolinic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C13H11NO5/c1-2-14-5-8(13(16)17)12(15)7-3-10-11(4-9(7)14)19-6-18-10/h3-5H,2,6H2,1H3,(H,16,17) INCHIAUX=KYGZCKSPAKDVKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115689 SCANS=13255 52.41354 2113.0 74.315269 2496.0 81.541077 2565.0 84.959663 8668.0 106.540283 2588.0 158.873154 2345.0 170.096512 2284.0 177.552277 2510.0 240.06337 5426.0 240.983643 2933.0 284.052246 998059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115690 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chelidonine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 INCHI=InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 INCHIAUX=GHKISGDRQRSCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115690 SCANS=13256 54.494732 4366.0 55.018398 8312.0 58.30938 4466.0 65.039078 9253.0 77.039124 5823.0 79.054489 119383.0 82.399529 5309.0 91.054459 9746.0 95.049393 7614.0 103.054199 96340.0 105.033524 10539.0 107.049263 20109.0 109.296097 5191.0 111.043922 8079.0 115.0541 84227.0 118.064934 82361.0 123.04425 9842.0 131.049072 250021.0 133.028809 45834.0 135.043976 1761671.0 136.212311 5568.0 136.223129 5347.0 143.049133 223977.0 146.059891 124613.0 147.043808 23089.0 148.051758 68678.0 149.023041 65171.0 149.059586 141405.0 151.038971 27570.0 153.056763 6972.0 157.98056 5488.0 158.059738 7703.0 159.0289 4619.0 159.043869 292141.0 160.07547 48530.0 161.059601 569138.0 162.054413 9606.0 163.038818 1578889.0 165.069153 39823.0 172.051941 7371.0 173.059601 231892.0 175.038574 74129.0 175.062454 51700.0 176.070679 241014.0 177.069458 48108.0 178.078613 28496.0 179.085434 264482.0 181.101135 10175.0 186.056351 7545.0 187.039474 98242.0 187.056229 28714.0 188.070435 922186.0 189.069672 2552461.0 190.078201 59065.0 191.085419 212893.0 193.065277 53638.0 201.053787 9178.0 202.079742 6630.0 205.06459 199270.0 207.080353 524798.0 209.05925 55427.0 209.096085 20657.0 212.344727 6208.0 217.064636 3099023.0 218.072479 31607.0 219.0802 394299.0 221.059143 79658.0 222.066391 56924.0 223.075226 29747.0 232.051331 7302.0 233.059799 61794.0 235.075043 775837.0 236.083115 6352.0 237.090607 906449.0 245.059448 638548.0 246.067383 117911.0 247.075058 9994933.0 248.08403 8256.0 249.054428 21101.0 249.090698 84072.0 250.062012 26945.0 251.070084 27688.0 259.075134 8268.0 263.07019 208142.0 264.079163 7149.0 265.085449 896613.0 266.056702 7881.0 266.970734 5305.0 267.065674 25264.0 274.063019 23063.0 275.069794 12779868.0 277.084534 76115.0 278.055878 51231.0 278.115967 7408.0 279.065002 44858.0 280.074158 24177.0 291.062561 8303.0 292.071136 7748.0 293.042084 9542.0 293.080109 294593.0 295.064606 18315.0 295.095886 487851.0 305.08017 1907698.0 306.110626 6022.0 307.096405 31254.0 320.091492 23789.0 323.09082 1972978.0 334.105743 36872.0 336.122589 422427.0 352.419708 5634.0 354.133057 11713626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115691 PEPMASS=336.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chelidonine CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 INCHI=InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3 INCHIAUX=GHKISGDRQRSCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115691 SCANS=13257 61.01136 2419.0 73.490471 2578.0 77.847473 2761.0 81.821533 2667.0 82.397377 2543.0 94.034721 2769.0 103.054398 2902.0 118.065102 16284.0 131.049179 6485.0 131.16658 2528.0 135.04425 13142.0 146.060364 23159.0 160.075882 4749.0 161.059616 12734.0 175.062912 11497.0 176.070923 44517.0 177.070038 4494.0 187.056122 3106.0 188.070526 227865.0 189.069824 246020.0 191.085495 16958.0 193.063492 3608.0 205.064224 16428.0 217.064743 226779.0 218.631958 2680.0 219.0811 28630.0 221.059219 5894.0 233.059601 4141.0 235.074692 15823.0 235.101791 2650.0 235.387604 2808.0 245.060471 28128.0 246.068054 6282.0 247.075256 617191.0 249.091629 4332.0 263.070099 12945.0 263.607483 3004.0 275.070038 869612.0 276.102966 2574.0 277.084259 6159.0 278.115936 3363.0 294.919708 4584.0 294.954681 5516.0 305.080536 361769.0 307.095337 4050.0 320.089813 5979.0 321.108246 2681.0 332.091888 3172.0 334.107452 14312.0 336.122681 675218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115692 PEPMASS=322.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)C)s2)c1 INCHI=InChI=1S/C15H19N3O3S/c1-9(2)5-13-17-18-15(22-13)16-14(19)10-6-11(20-3)8-12(7-10)21-4/h6-9H,5H2,1-4H3,(H,16,18,19) INCHIAUX=LFHPZXGAKBLCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115692 SCANS=13258 51.02346 7213.0 53.039028 54421.0 53.61034 3004.0 55.054691 4313.0 57.070431 28683.0 61.909988 2782.0 65.038857 16550.0 66.046677 20373.0 67.054428 2953.0 68.026047 45124.0 68.997414 3689.0 69.033958 5063.0 73.956543 3301.0 77.038696 20724.0 79.017967 41093.0 79.049599 5299.0 79.054443 114309.0 81.033684 18995.0 81.070122 28202.0 83.049026 12931.0 84.080963 78233.0 92.025711 49675.0 93.033409 13169.0 94.041344 77365.0 95.049004 45915.0 96.020149 4949.0 98.035919 4198.0 105.033188 16682.0 105.044479 16449.0 107.012611 44639.0 107.049042 25624.0 109.064667 176435.0 109.270233 3127.0 111.044144 4330.0 122.036057 1086820.0 125.024147 3719.0 125.059464 241426.0 135.054977 65163.0 137.05954 79739.0 142.006531 4729.0 148.075012 3204.0 151.038406 3416.0 155.070038 2712215.0 157.074524 4280.0 159.058884 24408.0 164.070068 16669.0 165.054398 4252923.0 178.086319 50319.0 180.064865 36491.0 184.053604 50127.0 185.410126 3619.0 253.714005 3145.0 263.137268 4342.0 322.121124 2600925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115693 PEPMASS=344.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)C)s2)c1 INCHI=InChI=1S/C15H19N3O3S/c1-9(2)5-13-17-18-15(22-13)16-14(19)10-6-11(20-3)8-12(7-10)21-4/h6-9H,5H2,1-4H3,(H,16,18,19) INCHIAUX=LFHPZXGAKBLCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115693 SCANS=13259 50.46331 2193.0 50.859829 1981.0 53.707878 2701.0 59.144058 2067.0 104.290359 2823.0 117.401108 2023.0 218.258484 2318.0 295.751678 2655.0 344.102997 861673.0 362.112671 5472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115694 PEPMASS=320.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2nnc(CC(C)C)s2)c1 INCHI=InChI=1S/C15H19N3O3S/c1-9(2)5-13-17-18-15(22-13)16-14(19)10-6-11(20-3)8-12(7-10)21-4/h6-9H,5H2,1-4H3,(H,16,18,19) INCHIAUX=LFHPZXGAKBLCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115694 SCANS=13260 56.886871 3228.0 57.97514 37983.0 73.980797 3374.0 76.08252 3235.0 92.407928 3822.0 95.013618 34471.0 104.320961 3705.0 116.315781 3355.0 132.032822 6966.0 136.003647 5153.0 138.031921 5191.0 147.019913 52736.0 160.027817 3262.0 161.035767 47206.0 169.191177 3186.0 175.015152 3438.0 189.030472 44122.0 190.038467 2194918.0 190.2108 2907.0 191.046326 3721.0 205.061874 2617378.0 209.341904 12472.0 290.060944 5990.0 305.083893 32662.0 320.107452 2162097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115695 PEPMASS=301.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2-dimethyl-4-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1C INCHI=InChI=1S/C15H16N4OS/c1-10-3-4-12(7-11(10)2)20-5-6-21-15-13-14(17-8-16-13)18-9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18,19) INCHIAUX=RWXGKYVUKBIQCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115695 SCANS=13261 50.479092 3107.0 53.039089 4987.0 61.011051 31837.0 69.033752 4406.0 76.173866 2992.0 79.054443 81558.0 81.070793 3047.0 91.054298 73626.0 92.389252 5003.0 93.069923 54267.0 94.040123 11633.0 103.053879 30523.0 104.299454 3093.0 105.069763 296859.0 106.077667 13429.0 107.049133 3310.0 107.085213 5602.0 109.06456 15441.0 116.061867 26674.0 118.039711 6431.0 119.03508 89833.0 119.085381 22247.0 120.05645 7401.0 121.050758 215180.0 121.064491 33893.0 121.101044 314552.0 122.072327 5760.0 123.080254 42199.0 125.004333 19996.0 125.016724 13153.0 126.011841 77353.0 129.069534 7079.0 131.085373 67386.0 133.075623 35313.0 134.058456 12961.0 134.072525 44600.0 135.06633 93542.0 137.045883 27384.0 138.067825 4068.0 145.050812 49173.0 147.06636 29956.0 147.079193 5355.0 149.095825 270558.0 152.014984 287824.0 152.027756 49658.0 153.022705 1383512.0 163.061234 3762.0 179.0383 3363795.0 179.660858 4434.0 185.418137 3045.0 240.099945 13516.0 301.110931 2035836.0 390.25769 2999.0 510.69101 2898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115696 PEPMASS=299.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2-dimethyl-4-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1C INCHI=InChI=1S/C15H16N4OS/c1-10-3-4-12(7-11(10)2)20-5-6-21-15-13-14(17-8-16-13)18-9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18,19) INCHIAUX=RWXGKYVUKBIQCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115696 SCANS=13262 50.783649 2145.0 57.975109 3787.0 62.131161 2392.0 76.675873 2581.0 81.694923 2626.0 82.410988 2810.0 82.416817 3767.0 87.189781 2511.0 87.30423 2697.0 92.025208 5332.0 92.397858 3387.0 92.995773 3498.0 96.076691 2497.0 98.631378 2438.0 104.306427 3184.0 117.020576 12116.0 119.036346 47122.0 119.050171 34218.0 121.065903 1564869.0 149.55336 2388.0 149.999969 4193.0 151.008377 564866.0 177.024017 978068.0 204.98941 14106.0 232.983856 5499.0 254.98587 2885.0 278.986267 11134.0 298.973785 4622.0 298.993591 3280.0 299.096924 141945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115697 PEPMASS=323.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2-dimethyl-4-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1C INCHI=InChI=1S/C15H16N4OS/c1-10-3-4-12(7-11(10)2)20-5-6-21-15-13-14(17-8-16-13)18-9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18,19) INCHIAUX=RWXGKYVUKBIQCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115697 SCANS=13263 52.578979 2357.0 98.090393 2420.0 135.164459 2543.0 136.223907 2759.0 137.056366 2308.0 157.987396 2978.0 193.083496 2843.0 247.136841 2290.0 313.515717 2607.0 323.092865 606464.0 341.101044 4053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115698 PEPMASS=599.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2-dimethyl-4-(2-purin-6-ylthioethoxy)benzene CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1C INCHI=InChI=1S/C15H16N4OS/c1-10-3-4-12(7-11(10)2)20-5-6-21-15-13-14(17-8-16-13)18-9-19-15/h3-4,7-9H,5-6H2,1-2H3,(H,16,17,18,19) INCHIAUX=RWXGKYVUKBIQCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115698 SCANS=13264 59.97319 2417.0 89.650108 2878.0 102.972809 3004.0 105.47599 2776.0 116.390373 2726.0 117.800636 2859.0 121.065666 19087.0 123.71183 2826.0 130.594376 2558.0 133.963806 2576.0 136.246185 2661.0 151.008606 5282.0 158.021988 2878.0 177.024094 17168.0 208.925751 6765.0 208.947723 5141.0 214.878387 2451.0 274.701263 2851.0 299.097778 6524.0 303.239716 6156.0 494.272552 2695.0 519.544678 3179.0 616.574646 3517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115699 PEPMASS=233.657 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-N-(4-meth oxyphenyl)acetamide CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H39N3O3/c1-4-30(5-2)23-13-9-21(10-14-23)27-25-8-6-7-17-28(25,33)18-19-31(27)20-26(32)29-22-11-15-24(34-3)16-12-22/h9-16,25,27,33H,4-8,17-20H2,1-3H3,(H,29,32) INCHIAUX=ATAIQLAAFSDANW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115699 SCANS=13265 55.054779 18514.0 60.044899 6203.0 65.038948 65747.0 67.054604 2092949.0 68.057907 43095.0 69.070183 19715.0 74.096733 4678.0 76.273117 3813.0 79.054466 414503.0 80.049767 13963.0 80.057602 6642.0 80.06221 4568.0 81.057503 23471.0 81.070091 247828.0 82.065338 39001.0 84.959808 4060.0 91.054443 76414.0 92.049637 44807.0 92.382721 4065.0 93.057587 83819.0 93.069931 291109.0 94.0411 4821.0 94.065376 42732.0 95.048981 5579.0 95.073013 267824.0 95.085136 20645.0 95.57476 17074.0 96.080811 406888.0 96.582153 8709.0 99.567383 6204.0 102.080208 4637.0 104.049744 12965.0 105.069847 22249.0 106.065086 63498.0 107.085648 72305.0 107.582077 4277.0 108.04425 110001.0 108.056534 35266.0 108.080658 14801.0 109.052467 39664.0 109.064651 24827.0 109.101128 820803.0 110.10437 33069.0 113.583214 56571.0 114.081062 5062.0 114.590538 5160.0 117.057182 5612.0 117.070107 6921.0 118.064919 59505.0 119.073677 3867.0 119.085426 21577.0 119.583321 5184.0 120.080704 15746.0 120.591293 31786.0 121.052193 38939.0 121.064583 76273.0 121.088371 105496.0 121.100906 91010.0 122.059761 17657.0 122.096367 205035.0 123.067734 428496.0 124.075653 1131582.0 125.079262 30040.0 127.088493 258355.0 127.589973 15809.0 132.068314 125025.0 132.080429 19013.0 133.052032 18537.0 133.076096 78714.0 133.598831 37169.0 134.060028 51847.0 134.096329 429574.0 134.600082 69851.0 134.60762 21027.0 135.104172 142632.0 135.606171 5837.0 136.075623 3240871.0 137.079117 124800.0 141.069763 8221.0 142.093369 5485.0 143.120071 6822.0 144.08046 6841.0 145.076218 27487.0 146.096542 6101.0 147.091354 44191.0 147.104156 26872.0 148.077286 4336.0 148.099136 199850.0 148.111923 67941.0 149.046265 18362.0 149.119766 2890754.0 149.621475 262228.0 150.127701 97205.0 155.085831 4827.0 157.618286 3915.0 158.095932 9590.0 158.125031 62674.0 158.625748 6238.0 159.091385 6738.0 160.099243 184644.0 160.112228 20023.0 161.107178 2401703.0 162.054688 9686.0 162.113708 358245.0 162.127823 249405.0 163.085648 17511.0 163.119659 34881.0 164.070236 88869.0 164.853455 3871.0 165.077789 22949.0 167.084991 4273.0 169.08815 28023.0 169.633057 16493.0 170.096588 26821.0 170.604416 582796.0 171.106277 64933.0 172.110718 8312.0 175.086288 18031.0 175.12265 21723.0 176.14241 17065.0 177.138382 764903.0 178.10997 46280.0 178.141312 37540.0 181.095245 7980.0 182.10968 26790.0 183.11647 22994.0 184.111115 138330.0 185.119141 68848.0 186.126617 23466.0 189.103851 5683.0 189.138351 158774.0 190.145584 33050.0 191.081879 9121.0 191.153961 54691.0 193.096954 1255730.0 194.1017 71796.0 196.110992 6696.0 197.1194 82657.0 198.127426 512207.0 199.13475 100706.0 200.142075 24692.0 207.148865 82216.0 210.127655 22712.0 210.94838 5521.0 211.134766 17502.0 212.143112 310655.0 213.147598 24396.0 214.160126 29329.0 217.132919 8571.0 224.142761 55235.0 224.651215 611571.0 225.152542 115953.0 226.158661 786576.0 227.16626 797509.0 228.17215 78882.0 231.125183 7574.0 238.158218 32671.0 239.166718 48750.0 240.174423 49879.0 241.169632 146511.0 253.168762 5752.0 254.190414 41423.0 255.145721 4741.0 255.18721 5518.0 256.205475 2016170.0 257.20871 161788.0 267.184723 6349.0 268.206085 164452.0 269.200684 435979.0 270.203491 42233.0 285.230408 19899.0 297.231812 228425.0 298.237488 31059.0 311.002808 4713.0 312.171722 35298.0 340.201141 553648.0 341.205414 63262.0 379.84317 5192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115700 PEPMASS=466.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-N-(4-meth oxyphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H39N3O3/c1-4-30(5-2)23-13-9-21(10-14-23)27-25-8-6-7-17-28(25,33)18-19-31(27)20-26(32)29-22-11-15-24(34-3)16-12-22/h9-16,25,27,33H,4-8,17-20H2,1-3H3,(H,29,32) INCHIAUX=ATAIQLAAFSDANW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115700 SCANS=13266 50.055119 3733.0 56.049931 816400.0 60.044769 4616.0 67.054489 23709.0 70.0289 4086.0 72.081032 4264.0 79.054512 6934.0 81.070213 4167.0 82.403717 4052.0 84.044472 53021.0 91.05426 39617.0 92.049431 17185.0 92.384537 4879.0 92.825546 3783.0 93.057266 21687.0 104.049278 6195.0 106.06501 41727.0 108.05677 22333.0 108.080406 5392.0 109.064743 8569.0 117.069633 5256.0 118.064941 47153.0 118.666603 4750.0 119.073334 7527.0 119.085419 52130.0 120.080177 7364.0 121.052177 23935.0 121.064697 6053.0 121.088379 17255.0 122.096367 17106.0 123.067902 8746.0 124.075577 820735.0 132.080383 48660.0 133.088562 4563.0 134.096298 3203121.0 135.06868 5307.0 135.104294 9794.0 136.075592 3200182.0 145.088776 5106.0 146.096436 20103.0 147.103989 127410.0 148.111877 140556.0 149.119949 20185.0 150.091156 282406.0 150.127945 22950.0 158.096039 6283.0 160.111893 335363.0 161.120071 5258.0 162.127533 2133118.0 164.070343 38351.0 172.111725 30161.0 173.119858 7203.0 174.090729 4870.0 174.127243 7122.0 175.086868 15386.0 175.134491 4210.0 176.107269 6085.0 176.142578 5111.0 178.123322 7135.0 181.09697 47657.0 184.112183 15202.0 185.119186 8345.0 186.127319 63460.0 187.1353 54086.0 188.143127 16568.0 189.100845 7092.0 189.137924 5880.0 193.096954 231609.0 198.126572 28046.0 199.137009 4626.0 200.143082 9437.0 202.158966 5964.0 207.112518 625098.0 212.143372 25473.0 214.15918 29117.0 224.14151 6023.0 226.158432 83191.0 227.166504 41483.0 230.154083 23771.0 231.161362 324678.0 242.153381 5797.0 242.190567 5322.0 244.169373 19696.0 245.176529 40415.0 256.205719 92164.0 257.177521 53452.0 260.200439 4280434.0 268.205414 17220.0 272.199615 66166.0 274.21582 389272.0 286.215973 207447.0 297.232117 5278.0 299.174774 200071.0 315.241364 5740.0 317.185486 209767.0 448.294983 108060.0 466.305664 835599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115701 PEPMASS=500.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-N-(4-meth oxyphenyl)acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H39N3O3/c1-4-30(5-2)23-13-9-21(10-14-23)27-25-8-6-7-17-28(25,33)18-19-31(27)20-26(32)29-22-11-15-24(34-3)16-12-22/h9-16,25,27,33H,4-8,17-20H2,1-3H3,(H,29,32) INCHIAUX=ATAIQLAAFSDANW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115701 SCANS=13267 57.92001 2905.0 69.946564 2238.0 80.225967 2516.0 82.411484 2301.0 104.307037 2470.0 111.622467 2389.0 159.61673 2672.0 163.742935 2415.0 309.13269 2507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115702 PEPMASS=510.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-N-(4-meth oxyphenyl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H39N3O3/c1-4-30(5-2)23-13-9-21(10-14-23)27-25-8-6-7-17-28(25,33)18-19-31(27)20-26(32)29-22-11-15-24(34-3)16-12-22/h9-16,25,27,33H,4-8,17-20H2,1-3H3,(H,29,32) INCHIAUX=ATAIQLAAFSDANW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115702 SCANS=13268 73.965919 2762.0 97.783333 2587.0 104.308968 2969.0 123.04834 2553.0 136.239853 2637.0 453.710052 2459.0 464.285553 3574.0 509.389404 3149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115703 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 INCHIAUX=XRQSPUXANRGDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115703 SCANS=13269 68.841316 2933.0 84.959717 3760.0 94.238739 2978.0 95.048958 3813.0 95.08532 3365.0 98.984093 8200.0 103.054024 20586.0 105.033333 35642.0 107.049133 4906.0 108.02037 103766.0 123.044189 6380.0 129.033142 33900.0 136.015427 240490.0 137.022751 3782.0 150.139404 4131.0 151.038879 36178.0 154.025925 360238.0 154.077423 7823.0 155.852997 3394.0 169.049332 27579.0 181.064697 7881.0 182.071213 4425.0 209.059006 3818.0 210.067291 694877.0 220.05014 4922.0 223.076004 4379.0 237.026413 7013.0 237.054428 458666.0 238.062119 7862046.0 251.072449 4072.0 252.079376 6576.0 253.085556 6811080.0 262.034149 4290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115704 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 INCHIAUX=XRQSPUXANRGDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115704 SCANS=13270 58.961029 3264.0 60.170231 3296.0 68.997421 8563.0 85.900208 3692.0 95.049263 15300.0 98.983978 16282.0 101.949097 3925.0 102.362228 3554.0 103.054024 25298.0 103.247879 4311.0 105.033333 52266.0 105.527367 3588.0 108.020439 136179.0 113.243462 3147.0 123.044144 5255.0 129.033325 56722.0 134.928329 4018.0 136.01535 268507.0 137.021759 4694.0 151.038651 50338.0 154.025879 585403.0 154.07814 8143.0 165.069458 3755.0 169.049667 35414.0 181.064194 15539.0 182.071457 7990.0 210.067169 922918.0 237.054245 651018.0 237.111099 19816.0 238.061966 11239045.0 239.019318 8926.0 252.043243 16944.0 252.077087 8152.0 253.085373 9497767.0 254.134628 7317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115705 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 INCHIAUX=XRQSPUXANRGDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115705 SCANS=13271 66.731697 2490.0 84.959839 5212.0 87.039078 2299.0 93.840874 2326.0 95.66655 2144.0 111.207809 2412.0 136.187592 2836.0 156.59111 2261.0 260.042084 2897.0 275.067505 1804945.0 284.367401 2274.0 293.078339 12200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115706 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)cc(=O)c12 INCHI=InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3 INCHIAUX=XRQSPUXANRGDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115706 SCANS=13272 55.641781 2035.0 69.884773 2743.0 80.252777 2323.0 84.344994 2151.0 94.155998 2289.0 124.765984 2440.0 130.071136 2484.0 156.8367 2638.0 197.488358 2014.0 201.028076 2321.0 217.182648 2544.0 265.482391 2110.0 275.067322 584470.0 293.079315 2247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115707 PEPMASS=387.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(2-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccccc2F)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-19-12-10-17(11-13-19)25-24-21(20-7-3-5-9-23(20)27-24)14-15-28(25)16-18-6-2-4-8-22(18)26/h2-13,25,27H,14-16H2,1H3 INCHIAUX=DUMLSUYYXRUCBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115707 SCANS=13273 57.01395 7652.0 59.049549 6093.0 63.023499 5200.0 68.636253 5598.0 69.034042 4288.0 79.054649 4988.0 83.029297 133558.0 89.038399 10220.0 91.054253 138677.0 91.712128 4400.0 92.392868 5530.0 93.070053 32684.0 103.054207 24683.0 104.048988 7857.0 105.070503 9504.0 106.041481 7848.0 106.064613 8319.0 107.029053 6919.0 107.049088 9726.0 108.750298 10822.0 109.044823 15041720.0 109.340446 20437.0 110.048477 63659.0 111.052094 5367.0 115.054268 90705.0 117.069679 25833.0 118.065552 6674.0 119.086197 7401.0 121.064743 1421764.0 128.061996 20521.0 129.069778 151097.0 130.065155 110765.0 132.056686 6216.0 133.065048 40051.0 135.080414 9161.0 138.071304 4175484.0 142.065018 126318.0 143.07309 32623.0 144.080688 1313814.0 145.064743 68423.0 147.080521 98397.0 150.070755 63458.0 154.065643 6964.0 156.080826 275816.0 158.096512 22183.0 160.076538 11255.0 167.073715 5372.0 178.077789 8222.0 180.080734 35506.0 181.087173 7725.0 190.077621 7675.0 191.087021 6530.0 192.080261 77597.0 193.088684 80807.0 194.072678 25058.0 202.076736 10338.0 203.083664 4849.0 204.080215 191934.0 204.100571 7838.0 205.087631 88099.0 206.096237 239618.0 207.10405 294051.0 208.088837 36284.0 209.095963 25675.0 209.257278 16157.0 217.08844 263938.0 217.111908 9964.0 218.074142 38948.0 218.096161 825490.0 219.103851 309408.0 220.075485 339064.0 220.112991 17474.0 221.082642 107061.0 221.120193 11117.0 223.111862 36060.0 230.096924 20988.0 231.104309 8296.0 232.111557 26920.0 233.095764 59114.0 234.090988 435913.0 235.098785 1338645.0 236.106705 1100266.0 238.101898 37293.0 247.099228 10159.0 248.106705 208696.0 249.115738 100339.0 250.122299 10690011.0 251.150482 11046.0 252.119354 26503.0 256.111725 63091.0 262.122803 119539.0 264.137848 1351628.0 265.110992 6691.0 276.121124 37230.0 277.125549 46635.0 344.143829 20374.0 370.159424 7200.0 387.18457 953171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115708 PEPMASS=386.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(2-fluorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccccc2F)cc1 INCHI=InChI=1S/C25H23FN2O/c1-29-19-12-10-17(11-13-19)25-24-21(20-7-3-5-9-23(20)27-24)14-15-28(25)16-18-6-2-4-8-22(18)26/h2-13,25,27H,14-16H2,1H3 INCHIAUX=DUMLSUYYXRUCBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115708 SCANS=13274 55.16703 2555.0 55.82275 1999.0 59.82045 2140.0 71.367981 2776.0 73.964287 2878.0 91.372269 2292.0 109.044807 201735.0 110.048187 76792.0 117.070137 3225.0 118.668388 3219.0 130.064011 3002.0 138.07103 3429.0 143.072815 12615.0 144.079681 4389.0 185.71669 2538.0 218.09285 3549.0 245.107346 4698.0 246.109665 12358.0 248.105103 5688.0 249.110779 4431.0 250.12262 9622.0 251.125763 3057.0 252.119263 9747.0 253.121872 21812.0 260.091705 2921.0 261.099487 12425.0 262.105652 3106.0 275.11734 53253.0 275.148346 3669.0 276.121033 135717.0 277.128387 24281.0 386.173553 443503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115709 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 INCHIAUX=RMPRESDCJMOAHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115709 SCANS=13275 54.31282 2959.0 55.01857 15721.0 61.298859 3129.0 61.38892 2770.0 65.039268 21939.0 68.997963 14726.0 69.866463 2917.0 79.055237 3589.0 81.034073 7940.0 81.874817 2936.0 89.038834 5776.0 89.095337 3121.0 92.360123 4509.0 93.034569 3763.0 99.403473 3139.0 103.054489 4327.0 104.041069 3020.0 105.069962 4746.0 107.04921 6695.0 109.028526 26860.0 111.044281 17678.0 118.04158 3489.0 121.028557 4161.0 121.040123 3360.0 132.056442 4630.0 133.064865 222811.0 135.043915 29878.0 136.187576 3761.0 136.575546 3157.0 137.023254 145030.0 152.062775 5600.0 153.070129 17790.0 154.077805 6267.0 155.033936 4769.0 155.086975 5339.0 157.065231 26116.0 158.072678 57581.0 159.044128 82646.0 165.069931 21678.0 169.064148 4752.0 170.072647 29774.0 171.079941 6488.0 181.064316 31753.0 182.072525 39068.0 185.095825 29399.0 194.073807 12065.0 195.080353 20912.0 197.059769 5485.0 198.067291 29759.0 200.463898 3244.0 209.060745 5344.0 209.531982 3773.0 210.066147 11762.0 213.091248 68987.0 225.054611 6575.0 226.062393 3392547.0 241.049622 4377.0 241.085068 29243.0 254.057159 2070447.0 269.080566 6616516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115710 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 INCHIAUX=RMPRESDCJMOAHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115710 SCANS=13276 55.018291 13584.0 57.070179 4614.0 59.048618 2800.0 65.039001 15528.0 68.997276 6453.0 73.95694 3488.0 74.207771 3970.0 81.033653 4869.0 82.403526 2948.0 87.045998 2683.0 88.10968 2636.0 89.038803 3246.0 104.293259 3250.0 107.04863 4358.0 109.028084 26311.0 109.065643 3008.0 111.043823 7667.0 116.025703 3329.0 118.041267 4688.0 128.377792 3263.0 132.056747 4248.0 133.06459 172523.0 135.043381 23478.0 137.02301 114499.0 141.070511 3182.0 152.062393 3482.0 153.068832 5720.0 154.062302 19264.0 154.07692 3522.0 155.06517 26250.0 157.064728 17040.0 158.071991 45865.0 159.043747 67424.0 165.069626 15985.0 169.063461 4459.0 170.072189 21556.0 170.088135 7319.0 171.080505 4540.0 181.064209 20263.0 182.072311 26070.0 185.095169 20442.0 186.067215 3191.0 189.628952 3456.0 194.072342 5186.0 195.079926 21402.0 197.059204 4650.0 198.066574 21941.0 210.066666 7527.0 213.090668 51004.0 225.053909 5313.0 226.06192 2677433.0 227.070114 4349.0 241.085602 30624.0 254.056656 1641527.0 268.071808 3528.0 269.080078 5418137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115711 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 INCHIAUX=RMPRESDCJMOAHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115711 SCANS=13277 66.632828 1967.0 92.368607 3206.0 93.044037 1994.0 158.309555 2243.0 158.485031 2427.0 239.833572 2378.0 291.062653 243388.0 291.157074 11697.0 295.371002 2366.0 309.072876 10680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115712 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 INCHIAUX=RMPRESDCJMOAHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115712 SCANS=13278 64.358963 2525.0 64.790092 2062.0 65.064133 2074.0 66.742447 2111.0 66.745918 2799.0 77.241043 2341.0 92.380547 3114.0 101.109627 2723.0 103.945129 2154.0 104.288261 2894.0 108.021667 4074.0 117.034683 85620.0 126.050117 2557.0 132.021744 129662.0 136.209183 2609.0 167.050903 4054.0 171.045731 18958.0 173.485413 2616.0 180.058426 16119.0 195.04512 25327.0 196.053467 19265.0 207.045425 2937.0 208.053177 271276.0 223.040375 84221.0 224.048203 126596.0 224.073395 4479.0 235.039276 3356.0 251.034225 33949.0 252.043076 365920.0 267.066559 525167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115713 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)16-9-14(18)13-8-11(17)4-7-15(13)20-16/h2-9,17H,1H3 INCHIAUX=RMPRESDCJMOAHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115713 SCANS=13279 82.412842 2196.0 117.034492 52438.0 118.676819 2670.0 132.021637 82960.0 136.237564 2393.0 150.671753 2323.0 156.510651 2125.0 171.044708 11758.0 180.057358 4912.0 195.045532 18208.0 196.052963 13708.0 207.04538 3439.0 208.052902 204146.0 215.338287 2188.0 216.989166 4868.0 223.040054 56417.0 224.047821 86504.0 251.035309 23260.0 252.042877 281238.0 266.988129 25479.0 267.066223 367012.0 268.638275 2393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115714 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,4'-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-9-12(21-2)7-8-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=RIRAMOVDGJDPRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115714 SCANS=13280 53.039188 26574.0 55.018349 7865.0 55.05481 7584.0 63.023399 3721.0 64.031281 4439.0 65.039093 20546.0 67.054871 6469.0 68.02607 55938.0 68.997589 18541.0 69.034027 21663.0 69.537941 5276.0 77.038811 7396.0 78.046806 17608.0 79.018211 38754.0 79.054512 76733.0 81.033813 22583.0 83.04953 9001.0 85.02874 6785.0 91.054466 30035.0 92.025772 80591.0 93.03389 9233.0 93.070168 4120.0 95.049278 147200.0 96.020782 4997.0 103.493141 3926.0 105.033501 38477.0 105.045357 14289.0 106.041267 52060.0 107.012947 22573.0 107.049149 155508.0 107.085739 7451.0 108.012291 7052.0 108.020599 203099.0 108.057137 40850.0 109.028473 17379.0 109.064819 27142.0 110.036324 49914.0 111.044128 10036.0 119.049202 56655.0 120.021111 5245.0 121.028343 4855.0 121.064713 162780.0 122.036133 31264.0 123.043991 73393.0 124.051903 39248.0 125.059792 437267.0 129.069977 6566.0 133.028107 7215.0 134.035843 18716.0 135.044144 4336701.0 137.059799 318225.0 137.071945 7954.0 139.03894 6000.0 140.062042 4003.0 141.054565 8551.0 141.069702 21225.0 145.064224 5144.0 146.036911 4573.0 147.044189 19857.0 148.05191 173543.0 149.059875 21270.0 150.031219 23521.0 151.039017 942713.0 152.047195 5865.0 152.061478 9229.0 153.018051 7075.0 153.069855 18238.0 154.07637 4347.0 157.064957 65116.0 163.038925 404850.0 165.068375 12339.0 167.049789 5816.0 168.041931 326582.0 168.057205 54893.0 169.064529 84826.0 171.080475 9220.0 172.08812 115054.0 174.066696 20709.0 175.037872 5007.0 180.055786 4152.0 181.04921 107739.0 181.065094 61514.0 182.073029 72239.0 183.08046 83061.0 184.05191 8557.0 184.088318 26711.0 185.059601 191463.0 195.043839 5886.0 195.080322 22677.0 196.052231 49507.0 197.059875 133432.0 197.094177 6351.0 198.066742 6940.0 199.075485 101884.0 200.083084 174277.0 201.055573 15537.0 207.043411 8878.0 209.05983 9081.0 210.067566 153196.0 211.075287 268676.0 211.098251 8597.0 212.047119 8147.0 212.083786 42859.0 213.054611 209228.0 214.062454 6360.0 215.106567 37199.0 217.049637 6120.0 222.070602 4534.0 223.03981 4780.0 223.075165 4658.0 224.046997 21250.0 224.084442 4439.0 225.054672 24947.0 225.090866 144635.0 226.064545 6023.0 227.070206 439647.0 228.077911 1133977.0 230.057205 19233.0 237.053009 6563.0 238.06218 69266.0 239.070374 114144.0 240.076431 31953.0 241.049332 103584.0 242.057281 6926.0 243.073639 6993.0 243.101578 83285.0 252.041473 5240.0 253.056152 5274.0 253.083832 29101.0 254.094971 6750.0 255.064728 212487.0 256.072845 4854863.0 258.051544 8778.0 266.057129 32374.0 267.065002 320971.0 268.072723 16861.0 269.043518 22324.0 269.080109 20379.0 270.087677 52035.0 281.080353 27908.0 283.059113 89734.0 284.067596 1710975.0 297.075043 8177.0 297.759979 11069.0 298.082733 5729.0 299.091003 13829624.0 300.429535 15803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115715 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,4'-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-9-12(21-2)7-8-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=RIRAMOVDGJDPRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115715 SCANS=13281 50.19072 2222.0 66.732803 2105.0 67.018761 2104.0 93.613129 2419.0 103.985329 2420.0 114.860832 2192.0 119.31797 2088.0 129.331268 2141.0 133.37236 2319.0 139.751236 2131.0 143.165482 2193.0 147.376236 2144.0 157.950195 2882.0 321.072632 385160.0 321.202789 6753.0 321.239288 31402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115716 PEPMASS=359.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1 INCHI=InChI=1S/C20H22O6/c1-22-14-7-9-17(23-2)15(12-14)16(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3/b8-6+ INCHIAUX=RQSXVMSFJWLNRG-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115716 SCANS=13282 50.015652 13907.0 51.023701 6340.0 53.03907 24765.0 55.018372 82717.0 55.054779 24026.0 63.023628 13641.0 64.031387 6782.0 65.039009 82081.0 66.046829 47469.0 67.054573 23568.0 68.026031 249741.0 68.997437 45703.0 69.03373 13502.0 71.012901 6766.0 72.179207 5286.0 73.94194 5188.0 77.038742 71656.0 77.868477 6094.0 78.046623 12856.0 79.018066 209717.0 79.054497 1205170.0 81.033813 133948.0 81.070084 355847.0 82.387733 5806.0 83.013237 7593.0 83.049347 42062.0 85.028183 6336.0 91.054314 244458.0 92.025749 434398.0 93.033707 75460.0 93.069817 10445.0 94.041397 742671.0 94.675194 5550.0 95.04921 462828.0 96.020607 50696.0 103.054176 282509.0 103.061943 7916.0 104.061546 8282.0 104.271187 7080.0 105.033463 282069.0 105.044662 109856.0 105.069847 883110.0 106.041367 11939.0 107.012657 210747.0 107.020477 9326.0 107.049011 230981.0 108.020393 6293.0 108.057533 20919.0 109.064774 1630239.0 110.036278 7830.0 111.007683 11323.0 111.043907 78449.0 115.054237 62105.0 116.062569 6771.0 117.069717 23406.0 118.04129 100647.0 118.050056 9555.0 118.065437 7856.0 119.048607 42523.0 120.057114 24504.0 121.029587 5315.0 121.064774 213767.0 122.036171 1955373.0 123.043991 42239.0 123.080627 58474.0 125.059647 1395906.0 130.040665 8152.0 131.049438 79355.0 132.056824 47279.0 133.028168 49201.0 133.064758 858270.0 134.035233 11052.0 135.043915 109984.0 135.054993 672486.0 135.079956 117921.0 136.051437 48824.0 137.059601 214862.0 138.067749 11254.0 139.075394 49518.0 145.064957 33333.0 146.03598 35369.0 147.044327 50475.0 147.081375 24916.0 148.051849 207999.0 149.059357 41844.0 150.031006 199201.0 150.067184 20569.0 151.038589 28915.0 151.075363 259249.0 152.047775 12115.0 153.018021 36415.0 153.054001 9440.0 154.062927 8739.0 157.286148 6479.0 157.952927 5796.0 161.023254 174539.0 161.05954 700132.0 162.067078 11456.0 163.039185 176752.0 163.075348 199372.0 164.506271 13729.0 165.054565 18754840.0 165.604691 26048.0 166.062149 225159.0 167.069733 49424.0 168.041519 1689760.0 169.085724 24539.0 173.059189 24825.0 176.046646 1361053.0 177.054871 100927.0 178.063187 61333.0 179.070236 90006.0 181.085693 236634.0 189.054153 25799.0 190.062683 28620.0 190.389038 7743.0 191.034241 386965.0 191.070084 10282189.0 191.756256 8315.0 193.085526 26898.0 194.092957 13224.0 195.065216 90165.0 205.048401 12353.0 206.057205 208730.0 209.063477 13212.0 210.068497 7092.0 210.109695 8526.0 211.076569 6660.0 221.080399 418981.0 224.084869 9732.0 240.07782 6783.0 241.084412 6211.0 251.069611 12982.0 252.074768 6775.0 255.098373 6625.0 265.049469 10302.0 265.08371 7493.0 268.073486 9964.0 269.082886 10759.0 280.072937 34376.0 283.094543 12801.0 295.095795 23456.0 297.07431 25421.0 298.084778 12532.0 301.102295 7024.0 311.090088 24899.0 313.106445 60245.0 314.075897 8135.0 317.13739 368844.0 329.101837 32421.0 341.13913 62901.0 344.123627 13572.0 359.148041 3032064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115717 PEPMASS=381.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1 INCHI=InChI=1S/C20H22O6/c1-22-14-7-9-17(23-2)15(12-14)16(21)8-6-13-10-18(24-3)20(26-5)19(11-13)25-4/h6-12H,1-5H3/b8-6+ INCHIAUX=RQSXVMSFJWLNRG-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115717 SCANS=13283 59.92614 2488.0 62.722641 2594.0 62.912899 2776.0 66.729439 3441.0 84.959976 3975.0 93.805473 2864.0 108.508537 2501.0 118.627083 4285.0 129.964417 2953.0 130.42598 2633.0 136.179916 3153.0 137.059677 3507.0 161.059448 6936.0 175.038086 3934.0 175.07515 5822.0 249.052643 3399.0 251.070587 7019.0 251.406815 3096.0 253.085434 5021.0 254.057068 5004.0 266.093658 4897.0 269.079956 19335.0 279.063843 6040.0 281.080475 40692.0 282.050537 4193.0 283.095886 40602.0 297.075348 503855.0 311.091034 38131.0 312.098541 77154.0 319.055145 4161.0 320.064636 6146.0 327.122192 831445.0 334.081238 4483.0 335.088348 6202.0 336.095795 13369.0 349.054382 3354.0 349.104004 275403.0 351.119812 481794.0 366.106812 14452.0 367.11438 23124.0 379.201996 4021.0 379.920471 2877.0 381.13031 2474912.0 382.22226 2763.0 399.140564 4173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115718 PEPMASS=229.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,5,8-tetramethyl-1,2,3,4-tetrahydropyridino[4,3-b]indole, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)c1c(n2C)CC[N+](C)(C)C1 INCHI=InChI=1S/C15H21N2/c1-11-5-6-14-12(9-11)13-10-17(3,4)8-7-15(13)16(14)2/h5-6,9H,7-8,10H2,1-4H3/q+1 INCHIAUX=JJVZDCRRLDVAIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115718 SCANS=13284 56.04998 35757.0 57.951439 16859.0 58.065632 11537297.0 58.180271 14737.0 58.183369 4520.0 67.087273 3227.0 73.943352 3915.0 92.36953 3402.0 104.275902 3743.0 118.642113 3210.0 123.800133 3182.0 140.404694 3512.0 145.088364 13812.0 158.095947 4583.0 170.09491 4481.0 171.104324 81569.0 184.112732 4109.0 186.127579 480262.0 229.169678 1513736.0 232.186996 2913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115719 PEPMASS=409.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pteryxin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O INCHI=InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+ INCHIAUX=LYUZYPKZQDYMEE-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115719 SCANS=13285 55.018291 139976.0 55.054729 122549.0 59.049591 313278.0 60.46283 68457.0 61.028831 272494.0 69.033913 462506.0 71.456512 67583.0 73.956039 86431.0 82.401443 75345.0 83.048752 75326.0 87.044449 87048.0 89.806427 56321.0 91.054367 142597.0 103.054291 140121.0 104.289436 70111.0 115.053993 574904.0 119.048767 251744.0 121.028687 64731.0 127.863503 57999.0 128.061859 2545951.0 129.069504 930220.0 130.523651 59438.0 131.048828 461138.0 133.028656 113695.0 134.036301 102543.0 141.069534 326929.0 143.049515 134764.0 143.085541 3307545.0 145.064545 247575.0 147.043945 1237816.0 152.062286 105519.0 153.069748 1956439.0 154.077515 344476.0 155.085556 1035566.0 156.056763 322283.0 157.064957 716905.0 159.044052 1552474.0 159.079422 113918.0 161.060959 82716.0 162.031952 73535.0 163.038879 257649.0 165.06987 660326.0 168.056305 404174.0 169.065063 153224.0 170.072098 78091.0 171.044235 593155.0 171.080215 4964500.0 171.343536 63397.0 173.05928 271542.0 175.03891 56793400.0 181.064407 3162253.0 182.071518 80260.0 183.080505 315495.0 184.05159 1671265.0 185.059525 2054047.0 187.038864 1973679.0 187.074799 718192.0 189.018295 1259201.0 189.054489 2738346.0 189.090195 77051.0 197.05986 123125.0 198.068344 88021.0 199.039398 3940738.0 199.074921 6705600.0 201.053497 128346.0 203.01358 85684.0 203.034119 2086057.0 203.069229 1376543.0 209.059082 441922.0 212.046982 636448.0 213.056519 110286.0 215.070068 2649939.0 217.085785 8099998.0 227.069962 31303458.0 245.080551 41935988.0 249.051132 112367.0 251.067322 890649.0 287.054443 156284.0 287.090942 4279890.0 309.072754 43169736.0 327.084412 235218.0 350.099976 309401.0 409.125153 101883704.0 427.135406 476739.0 432.995514 71477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115720 PEPMASS=404.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pteryxin CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O INCHI=InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(28-21(4,5)19(18)25-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6+ INCHIAUX=LYUZYPKZQDYMEE-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115720 SCANS=13286 55.018681 3828.0 55.054749 5207.0 55.95808 3441.0 60.54269 3691.0 61.02879 21878.0 62.885281 2781.0 69.033943 20617.0 73.957298 4199.0 89.52771 2722.0 90.50135 2907.0 91.054688 3933.0 103.054298 7444.0 115.053627 23788.0 119.049301 3392.0 128.061844 88494.0 128.072601 3190.0 129.069687 42006.0 131.049515 14632.0 134.036209 3640.0 141.069733 17035.0 143.04895 12496.0 143.08548 106185.0 145.064285 4102.0 147.043884 36790.0 152.062149 11638.0 153.06987 69580.0 154.077271 14461.0 155.061478 3133.0 155.085495 32856.0 156.055496 4150.0 157.06424 25750.0 159.044189 39226.0 159.080093 3857.0 162.031479 4742.0 163.038284 3588.0 165.069473 24536.0 168.057312 12258.0 169.064804 6077.0 171.043823 25564.0 171.080185 162261.0 173.023758 4428.0 175.038879 1423764.0 181.064316 120444.0 182.071457 5353.0 183.080765 11434.0 184.051743 73420.0 185.059769 73068.0 185.077591 4489.0 187.039078 28916.0 187.075058 12824.0 189.017822 30263.0 189.054474 69019.0 199.039566 129731.0 199.074997 229340.0 203.033951 70158.0 203.06868 36676.0 209.059647 15536.0 210.098328 6809.0 212.047455 22337.0 215.070023 50445.0 217.085693 260170.0 227.069962 1245144.0 245.080521 1647076.0 287.090912 1696496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115721 PEPMASS=349.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26) INCHIAUX=RQALFBAYWUEKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115721 SCANS=13287 52.826382 3126.0 57.070381 244711.0 72.068123 3494.0 79.054604 6587.0 79.74324 3483.0 82.395348 4093.0 91.054337 191601.0 100.139847 3531.0 103.054176 68463.0 105.069923 545621.0 108.264374 3448.0 115.054321 50351.0 116.048973 3770.0 117.069901 351183.0 118.065163 19623.0 118.077606 45396.0 119.085564 987910.0 128.049194 17830.0 128.061554 6372.0 130.065735 5518.0 132.080887 46369.0 133.101257 14852.0 142.066025 5662.0 143.072998 185231.0 143.085754 8078.0 144.080795 8456368.0 145.065247 26297.0 146.060745 6903.0 150.091644 7599.0 155.059937 34283.0 159.091446 5181.0 159.11705 3857.0 161.108963 554781.0 161.13237 2699572.0 164.536148 3317.0 170.096268 6488.0 172.074753 4153.0 206.153763 192125.0 232.112045 13109.0 232.169434 23273.0 269.313019 4224.0 274.122345 4337.0 304.205566 14129.0 320.198181 7463.0 332.200439 265921.0 349.22702 1204819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115722 PEPMASS=371.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26) INCHIAUX=RQALFBAYWUEKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115722 SCANS=13288 54.83617 2647.0 66.27404 2272.0 82.394302 3136.0 118.644623 3137.0 135.377136 3136.0 143.64267 2576.0 208.770569 2628.0 371.209229 3331009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115723 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26) INCHIAUX=RQALFBAYWUEKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115723 SCANS=13289 60.546982 2191.0 92.391182 2552.0 92.995377 3392.0 107.253731 2207.0 108.990387 3207.0 112.9851 2755.0 113.891113 2403.0 118.99247 11636.0 142.992615 4292.0 159.092239 3649.0 168.989288 2926.0 171.545685 2421.0 176.034805 3980.0 192.989304 84178.0 242.986267 60861.0 254.986771 26830.0 266.987823 2278.0 297.625549 2391.0 306.983124 3810.0 323.980591 5646.0 342.984985 2524.0 347.212982 228075.0 347.958923 2725.0 369.338287 3098.0 372.972839 5249.0 374.972595 2726.0 392.976685 145314.0 393.180542 3100.0 538.174988 2542.0 750.450317 2419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115724 PEPMASS=347.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)-2-[4-(2-methylpropyl)phenyl]propanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Cc1ccc(C(C)C(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H28N2O/c1-16(2)14-18-8-10-19(11-9-18)17(3)23(26)24-13-12-20-15-25-22-7-5-4-6-21(20)22/h4-11,15-17,25H,12-14H2,1-3H3,(H,24,26) INCHIAUX=RQALFBAYWUEKQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115724 SCANS=13290 66.745148 2507.0 73.106171 2471.0 73.916817 2488.0 73.954681 3193.0 73.96003 2736.0 110.030167 2695.0 111.535751 2797.0 116.050529 29623.0 130.065735 27289.0 142.065994 4074.0 159.092697 84478.0 159.115875 3674.0 185.072083 63570.0 204.13736 3611.0 209.037766 11193.0 240.990158 3198.0 281.857269 3068.0 347.213135 3895781.0 347.687286 3899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115725 PEPMASS=447.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(ethylsulfonyl)amine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3 INCHIAUX=LWJWOOSNRIMNJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115725 SCANS=13291 66.771362 3358.0 84.044373 7994.0 92.425591 3599.0 104.332039 3843.0 107.612663 3583.0 109.934486 3602.0 111.886047 3521.0 112.039574 3763.0 153.078369 4869.0 158.039886 4024.0 166.085876 23183.0 171.066986 22506.0 174.160049 3563.0 184.076416 4973.0 188.070114 5060.0 202.086182 34693.0 203.092972 5229.0 206.079758 7841.0 212.069305 4663.0 213.076874 4453.0 215.661377 4058.0 227.093353 26196.0 228.101593 42568.0 236.068619 6533.0 236.093674 8147.0 237.100952 4763.0 241.107513 14636.0 245.327408 4235.0 248.068222 5745.0 249.077026 15086.0 249.10202 12629.0 250.086319 62089.0 252.099213 4386.0 253.097549 20284.0 263.094788 51889.0 264.063568 8281.0 264.098358 49955.0 265.067017 4486.0 265.096497 99471.0 267.08252 4775.0 267.111084 31335.0 268.1203 81294.0 269.105865 4722.0 277.096161 14163.0 278.079285 133965.0 279.086121 79980.0 279.112396 107493.0 280.093536 60911.0 280.120331 108844.0 281.091583 99650.0 291.084961 24094.0 292.095154 95833.0 293.103241 172168.0 294.111969 597051.0 295.107086 198413.0 296.115204 107944.0 305.095123 6891.0 306.07309 8223.0 306.107758 7963.0 307.118958 575983.0 308.117004 994300.0 309.08609 72848.0 309.122345 96849.0 311.138092 578567.0 312.120605 6065.0 321.121338 21631.0 322.106445 1404376.0 323.102966 842453.0 324.066254 5936.0 324.109589 166335.0 337.117889 61297.0 338.137878 2560402.0 339.133087 2062712.0 353.148651 81096.0 354.156525 1664389.0 383.198364 5861.0 432.133057 6457.0 447.157471 3348453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115726 PEPMASS=445.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(ethylsulfonyl)amine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3 INCHIAUX=LWJWOOSNRIMNJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115726 SCANS=13292 57.29837 3060.0 61.97028 5518.0 63.961971 2741733.0 64.969788 129402.0 71.197746 3257.0 74.302696 3352.0 79.957123 19107.0 79.980812 89422.0 87.691277 3145.0 93.001404 2195229.0 108.01236 279173.0 118.709503 3135.0 120.309723 3269.0 134.025101 3418.0 176.884415 3684.0 212.965088 4111.0 215.72879 3443.0 247.051178 16653.0 262.076111 6034.0 263.08432 4048.0 264.053772 65391.0 265.06192 12028.0 275.047363 4807.0 277.063141 4270.0 279.077667 135030.0 280.059265 4916.0 290.06955 7705.0 291.077423 7644.0 292.04895 156806.0 293.057556 6795.0 303.077454 3876.0 305.092957 47558.0 306.067078 14141.0 307.072327 707496.0 308.081177 6104.0 321.087311 27133.0 322.095764 187917.0 323.103577 49310.0 337.118988 55967.0 353.076782 6509.0 387.10376 34867.0 415.096863 194794.0 430.120087 539581.0 445.143799 2433943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115727 PEPMASS=469.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(ethylsulfonyl)amine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3 INCHIAUX=LWJWOOSNRIMNJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115727 SCANS=13293 52.044891 2566.0 56.88451 2678.0 85.856232 2869.0 92.419739 3051.0 117.603531 2870.0 118.712547 2740.0 178.499146 2558.0 193.853455 2665.0 203.344131 2968.0 277.096008 9613.0 278.104675 18163.0 279.112549 12302.0 293.096497 3002.0 295.10791 5678.0 303.073639 5935.0 307.106659 45422.0 309.123657 17171.0 321.086975 3862.0 321.125122 5150.0 322.132263 6176.0 329.08905 18825.0 337.117371 61456.0 338.127441 3360.0 345.084808 19649.0 346.091156 49768.0 347.09845 3375.0 353.148865 60649.0 361.114929 72021.0 375.125061 3344.0 376.138672 368076.0 391.124542 5551.0 405.175598 3031.0 408.129028 21555.0 469.139587 887448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115728 PEPMASS=605.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[N-(5,8-dimethoxy-2,4-dimethyl(6-quinolyl))acetylamino]- 2H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N(C(C)=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(OC)c2c(C)cc(C)nc12 INCHI=InChI=1S/C29H36N2O12/c1-13-10-14(2)30-24-21(37-8)11-20(25(38-9)23(13)24)31(15(3)32)29-28(42-19(7)36)27(41-18(6)35)26(40-17(5)34)22(43-29)12-39-16(4)33/h10-11,22,26-29H,12H2,1-9H3 INCHIAUX=WUWCIEXADCZGCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115728 SCANS=13294 53.038898 9211.0 62.88028 3883.0 69.033691 8990.0 81.033707 189511.0 82.388763 4266.0 85.028526 9939.0 92.370178 5637.0 97.028427 132857.0 99.044006 16338.0 100.338364 4340.0 101.99527 4933.0 103.322388 4473.0 106.06572 6035.0 107.048973 25825.0 109.02832 393220.0 127.028488 10413.0 127.038788 243783.0 127.049431 10114.0 139.038193 8377.0 145.049103 6994.0 158.096664 6681.0 159.091431 7981.0 169.04924 38356.0 174.092743 7124.0 176.070084 17045.0 187.06192 6690.0 187.085159 8510.0 188.070312 25664.0 188.091782 8011.0 201.10199 21555.0 202.0737 37970.0 203.081207 7605005.0 204.065582 175683.0 204.101334 7874.0 212.093643 6545.0 213.099854 14035.0 213.458115 4678.0 214.073257 90565.0 214.094528 5856.0 215.081253 8443.0 217.09671 202248.0 218.081924 9155.0 218.103897 77958.0 219.088531 72887.0 219.112839 27709.0 227.081497 30539.0 228.088684 109830.0 229.059692 16137.0 229.096695 295077.0 230.069672 7444.0 230.104935 10269.0 231.111954 8810.0 233.130707 12382.0 234.112579 38252.0 239.117142 10731.0 241.096252 46444.0 242.104767 24568.0 243.077438 17364.0 243.112213 245819.0 244.084015 8959.0 245.091614 4496907.0 247.107529 7806.0 249.100311 6585.0 253.094986 6866.0 255.112244 31689.0 257.093292 4903.0 257.126984 9744.0 259.106873 34736.0 260.115051 1152436.0 265.09671 21374.0 266.104706 7826.0 267.111664 7813.0 269.091614 36407.0 269.121948 5175.0 271.108124 5296.0 275.138367 448784.0 277.096252 7881.0 279.112061 7576.0 281.127441 31280.0 283.107269 65692.0 284.115143 10488.0 285.122253 7825.0 291.111023 5500.0 293.092133 33879.0 294.099426 27264.0 295.108185 16855.0 297.122131 18705.0 299.139801 24460.0 307.109833 6453.0 309.122467 80344.0 311.102875 21889.0 325.118317 9190.0 327.133179 43907.0 341.148773 22303.0 351.132568 5456.0 353.113831 8947.0 369.144012 30389.0 411.153534 16991.0 429.165863 80122.0 443.181396 6624.0 471.176331 19260.0 503.200378 16810.0 545.213013 51152.0 563.22345 21526.0 605.233093 5210220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115729 PEPMASS=627.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[N-(5,8-dimethoxy-2,4-dimethyl(6-quinolyl))acetylamino]- 2H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N(C(C)=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(OC)c2c(C)cc(C)nc12 INCHI=InChI=1S/C29H36N2O12/c1-13-10-14(2)30-24-21(37-8)11-20(25(38-9)23(13)24)31(15(3)32)29-28(42-19(7)36)27(41-18(6)35)26(40-17(5)34)22(43-29)12-39-16(4)33/h10-11,22,26-29H,12H2,1-9H3 INCHIAUX=WUWCIEXADCZGCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115729 SCANS=13295 53.03849 6572.0 55.52224 3368.0 57.821972 3586.0 60.869911 3926.0 71.01239 5433.0 71.048859 3676.0 81.032722 80397.0 83.048737 5577.0 85.027481 23058.0 97.028397 200702.0 99.044144 36665.0 107.049217 29263.0 109.028389 87891.0 110.036102 112332.0 111.042938 18241.0 115.038239 5614.0 118.643646 4030.0 127.038757 63947.0 130.064117 6330.0 132.079773 3633.0 133.087708 4080.0 143.073059 39069.0 145.049393 87113.0 145.08757 9138.0 146.095764 5946.0 156.08107 28265.0 157.088501 73062.0 158.058853 6734.0 158.096222 119843.0 159.091553 171957.0 160.11084 4314.0 161.082382 5412.0 169.049408 46405.0 171.066467 7971.0 172.074631 6191.0 173.083374 31838.0 174.091507 29079.0 176.104431 4391.0 183.673279 4415.0 184.074097 19610.0 185.08316 41223.0 186.055847 6983.0 186.076874 32004.0 186.090271 35703.0 187.059387 20414.0 187.085754 140209.0 188.069489 26338.0 188.092545 36578.0 188.108582 9076.0 189.077026 20964.0 189.100327 19905.0 195.552017 4600.0 199.086365 57821.0 200.069138 17206.0 200.088455 4238.0 201.063538 25835.0 201.07872 21566.0 201.101028 19279.0 202.086807 39287.0 203.080963 272437.0 204.102112 52379.0 211.085678 5182.0 212.092331 24891.0 212.941406 6214.0 213.101929 164165.0 214.072174 16774.0 215.080124 33252.0 216.100098 60964.0 217.096863 202533.0 218.08017 4060.0 218.104477 109978.0 223.084778 5873.0 225.101547 66076.0 226.108978 6996.0 227.080933 141882.0 227.118622 25791.0 228.087082 21024.0 229.059982 24766.0 229.096649 156500.0 229.134232 5929.0 231.111069 21285.0 232.096939 33889.0 233.128265 74602.0 237.102188 4646.0 238.109299 6742.0 239.07991 46962.0 239.105774 4168.0 239.116684 4877.0 240.086761 7624.0 241.096664 489691.0 242.104019 66215.0 243.075119 51240.0 243.111206 116931.0 244.082581 20814.0 244.118164 7386.0 245.091568 194696.0 245.123672 6330.0 249.102097 7747.0 251.116287 5827.0 252.087891 7794.0 253.096985 97255.0 254.104324 35334.0 255.075027 62014.0 255.111572 35509.0 257.128265 70797.0 259.108032 56456.0 259.139648 8352.0 260.114838 81409.0 263.116119 22007.0 265.096558 32128.0 267.074371 4872.0 267.111694 19099.0 269.090729 40565.0 269.122345 6352.0 270.100037 7549.0 271.107056 7531.0 275.138947 39150.0 277.095245 9109.0 278.103363 4042.0 279.111847 58876.0 280.120178 7291.0 281.092926 6192.0 281.126984 30992.0 283.107819 61839.0 284.115356 7211.0 285.122131 42413.0 291.112335 26935.0 293.092682 49137.0 295.108582 29503.0 297.12262 31479.0 298.129669 9081.0 299.138275 7707.0 307.106476 30560.0 308.114502 18085.0 309.122772 28673.0 311.101746 127986.0 323.137878 16408.0 325.116394 25237.0 326.125061 31923.0 327.132141 17140.0 341.148102 41534.0 353.113129 48956.0 359.159393 15021.0 368.136169 4834.0 371.122833 15761.0 383.160217 19902.0 401.169403 7205.0 413.71344 3922.0 431.145844 7133.0 443.180878 8370.0 485.191376 21712.0 503.207458 4539.0 545.212158 1060950.0 567.194336 389112.0 612.189941 30542.0 627.21521 1739273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115730 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3'-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(OC)cc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)16-10-15(18)14-7-6-13(20-2)9-17(14)21-16/h3-10H,1-2H3 INCHIAUX=GUHXVSRRBMHSSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115730 SCANS=13296 65.038849 3619.0 68.997643 6140.0 73.939667 3980.0 77.611023 3255.0 79.054398 5773.0 84.959969 3277.0 85.233131 3212.0 92.025726 4498.0 95.049171 35317.0 108.020576 90000.0 118.041489 6922.0 118.636299 4010.0 121.064949 6068.0 125.060051 6174.0 133.064926 41329.0 135.04364 13962.0 135.054581 3908.0 141.069931 7911.0 151.03894 264753.0 159.044037 185404.0 169.049545 64655.0 169.064957 41468.0 172.08847 18453.0 181.064941 17528.0 183.081726 4967.0 184.088043 16468.0 195.08075 15264.0 196.087952 8129.0 197.059326 47981.0 209.059235 7699.0 211.074997 17191.0 212.082855 31460.0 223.074448 5120.0 224.082123 3977.0 225.054016 74260.0 236.947189 3721.0 239.069916 26018.0 240.077866 7838604.0 241.041626 4327.0 251.069855 8647.0 252.855301 4310.0 253.086548 8717.0 254.958145 4518.0 255.100952 26108.0 262.919128 3964.0 267.064362 24741.0 268.072662 1458559.0 281.080658 4548.0 281.870392 5916.0 283.096161 8795281.0 284.332764 5781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115731 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3'-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(OC)cc3o2)c1 INCHI=InChI=1S/C17H14O4/c1-19-12-5-3-4-11(8-12)16-10-15(18)14-7-6-13(20-2)9-17(14)21-16/h3-10H,1-2H3 INCHIAUX=GUHXVSRRBMHSSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115731 SCANS=13297 52.42812 2427.0 57.70266 2056.0 70.600647 2596.0 84.960091 2808.0 90.590202 2628.0 114.869751 2896.0 121.028229 11924.0 136.189911 3316.0 147.940948 2103.0 154.988968 10879.0 237.0914 2383.0 267.10199 15905.0 305.078156 348031.0 305.160889 20280.0 305.209595 6810.0 323.088867 13977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115732 PEPMASS=370.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Corydaline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(C)c3ccc(OC)c(OC)c3CN1CC2 INCHI=InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 INCHIAUX=VRSRXLJTYQVOHC-YEJXKQKISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115732 SCANS=13298 54.916618 4272.0 57.033932 5894.0 59.04953 6492.0 64.905357 6710.0 65.039047 18994.0 66.046631 6219.0 67.054413 8047.0 75.044258 10334.0 77.038887 9479.0 78.046928 8403.0 79.054443 235626.0 82.402878 4410.0 89.038307 4620.0 90.046852 4830.0 91.054222 229654.0 92.06176 6393.0 93.070137 35068.0 95.04937 7893.0 103.054047 187586.0 104.061867 49607.0 104.293282 7177.0 105.03405 6161.0 105.069763 706260.0 107.04908 128785.0 107.085167 26893.0 108.05674 24185.0 109.064346 35931.0 115.054283 38484.0 117.069489 94882.0 118.041183 100004.0 118.064774 12048.0 119.049133 60741.0 119.075111 8611.0 119.085281 94347.0 120.056587 101835.0 121.064598 240436.0 121.074532 10230.0 122.036324 6045.0 122.072052 53749.0 123.044159 10268.0 123.07991 46281.0 124.05127 17125.0 128.061798 8970.0 129.069916 9399.0 131.048996 68436.0 131.087051 8029.0 132.056549 67452.0 132.080551 6631.0 133.064606 567199.0 134.060959 15965.0 134.072342 379398.0 135.043823 326355.0 135.055405 11728.0 135.080215 282895.0 136.051727 892113.0 137.059677 49517.0 137.096512 21142.0 138.067383 101359.0 139.075073 51004.0 143.085526 5173.0 144.056503 6161.0 145.064102 54259.0 146.059662 21340.0 146.072525 50324.0 147.067581 12071.0 147.080109 181157.0 148.053467 15806.0 148.075653 479006.0 148.088074 80513.0 149.05954 175781.0 149.095627 56226.0 150.067352 2528097.0 151.07515 941537.0 152.083282 19513.0 156.080566 6901.0 157.064743 9320.0 158.072754 23068.0 159.079987 16500.0 160.075485 90625.0 160.088577 24633.0 161.059189 19017.0 161.083069 90955.0 162.054703 37241.0 162.067734 17528.0 162.09082 48577.0 163.062469 137378.0 163.075714 74884.0 164.070312 26447.0 164.083023 545642.0 164.10817 13202.0 165.090805 4759196.0 171.067917 8393.0 172.074982 29942.0 172.089615 52097.0 173.059097 22901.0 173.083374 20177.0 174.053955 115606.0 174.068314 25523.0 174.090439 66046.0 175.060883 7591.0 175.075638 37075.0 175.099045 9714.0 176.07016 1369520.0 177.077484 1099346.0 178.09903 60882.0 179.106476 474863.0 185.081833 5111.0 186.091141 19427.0 187.098526 11995.0 188.069092 24860.0 188.083466 70447.0 188.106796 59850.0 189.074448 63883.0 189.09169 43837.0 190.085831 1119552.0 191.091904 49876.0 192.101517 11021584.0 202.085342 55516.0 203.109314 79631.0 204.101547 668311.0 205.109283 723029.0 206.117249 197994.0 218.117249 197976.0 218.139481 9329.0 219.124969 30899.0 232.086517 5779.0 233.0961 9895.0 235.110657 6254.0 237.091736 22715.0 247.077286 4912.0 247.109589 7704.0 248.083954 6890.0 248.116653 6777.0 249.090454 11256.0 250.098694 21590.0 251.105286 8434.0 262.098145 19602.0 263.105438 29841.0 264.114044 46211.0 265.086823 7560.0 265.121674 31017.0 266.120483 6306.0 269.116364 7077.0 273.089294 5640.0 275.106232 26643.0 276.113678 26813.0 277.086853 6613.0 277.121094 31494.0 278.08725 8248.0 278.118774 17053.0 279.100861 50870.0 279.137207 33841.0 280.106995 25183.0 280.137726 9046.0 281.115662 24595.0 282.113403 6629.0 289.117737 5521.0 290.122894 9895.0 291.100189 24653.0 291.13681 20848.0 292.107239 56456.0 293.115387 108642.0 293.14801 6514.0 294.119171 30379.0 294.152405 8650.0 295.132385 74209.0 296.129089 23080.0 297.105865 8838.0 297.140778 8488.0 305.117279 19660.0 306.111816 72155.0 307.131836 111055.0 308.132111 75919.0 309.106537 6294.0 309.142517 22054.0 310.105469 19144.0 310.144836 52575.0 311.125397 51923.0 312.159302 142385.0 320.129456 9791.0 322.143066 451703.0 323.124664 127428.0 324.121307 39583.0 324.159515 71116.0 325.13092 67068.0 326.176178 172441.0 336.16037 54337.0 338.139435 39285.0 338.180969 61343.0 339.146484 9099.0 340.153381 426622.0 353.169434 5409.0 354.168945 838263.0 355.176147 100831.0 368.185974 19615.0 370.200287 14799716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115733 PEPMASS=369.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Corydaline CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(C)c3ccc(OC)c(OC)c3CN1CC2 INCHI=InChI=1S/C22H27NO4/c1-13-15-6-7-18(24-2)22(27-5)17(15)12-23-9-8-14-10-19(25-3)20(26-4)11-16(14)21(13)23/h6-7,10-11,13,21H,8-9,12H2,1-5H3/t13-,21+/m0/s1 INCHIAUX=VRSRXLJTYQVOHC-YEJXKQKISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115733 SCANS=13299 59.775879 2474.0 61.922722 2278.0 65.088448 2347.0 71.423203 2280.0 104.296898 2857.0 136.226883 3195.0 146.07135 4101.0 147.076233 3624.0 162.0681 7466.0 163.071655 5083.0 165.090881 14638.0 177.09024 10689.0 178.093597 11451.0 190.086227 4449.0 191.089813 10437.0 192.101166 43168.0 193.104645 11428.0 204.171722 2425.0 219.681335 2874.0 264.31958 2594.0 309.132294 10046.0 311.144745 3130.0 321.131195 19981.0 323.110016 5711.0 324.118469 15054.0 325.163086 23468.0 337.12323 22075.0 338.134644 23299.0 339.141388 107412.0 352.153168 13097.0 353.115082 6196.0 353.156708 220989.0 354.166443 29982.0 369.188446 487599.0 370.200012 35858.0 683.730652 2836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115734 PEPMASS=238.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-AMINO-2-METHYLANTHRAQUINONE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O INCHI=InChI=1S/C15H11NO2/c1-8-6-7-11-12(13(8)16)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,16H2,1H3 INCHIAUX=ZLCUIOWQYBYEBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115734 SCANS=13300 52.914688 2966.0 53.039028 4580.0 71.750366 2350.0 76.99778 2249.0 82.402496 3468.0 85.611557 2615.0 91.054283 46016.0 92.386581 3185.0 104.04921 13657.0 105.033287 199324.0 130.028732 44604.0 132.044266 10078.0 133.027802 11448.0 134.05983 58354.0 136.516663 3159.0 141.069946 6407.0 144.057495 4578.0 152.061813 12517.0 155.08429 10522.0 157.991653 2957.0 160.03894 139991.0 160.053528 6102.0 165.069595 235200.0 166.078262 4124.0 167.072495 112715.0 167.083984 4102.0 180.080612 20437.0 181.088806 32580.0 182.095947 34552.0 183.080215 4478.0 190.064682 4833.0 191.07222 23369.0 192.08049 64281.0 193.064346 144937.0 193.08786 26328.0 194.073608 10107.0 194.095963 18056.0 195.067352 169995.0 196.07547 11723.0 197.06012 3980.0 198.067017 6279.0 208.074997 11798.0 209.08313 62120.0 210.090881 120145.0 211.074951 48792.0 220.075195 106905.0 220.096832 3738.0 221.059738 47974.0 221.082611 5369.0 222.054321 11516.0 223.062195 546275.0 236.070602 45599.0 237.078598 5776.0 237.138123 2911.0 238.085571 3808305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115735 PEPMASS=377.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-{[3-methyl-4-(3-methylphenyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N2CCN(Cc3cc(=O)oc4cc(C)cc(C)c34)CC2C)c1 INCHI=InChI=1S/C24H28N2O2/c1-16-6-5-7-21(11-16)26-9-8-25(14-19(26)4)15-20-13-23(27)28-22-12-17(2)10-18(3)24(20)22/h5-7,10-13,19H,8-9,14-15H2,1-4H3 INCHIAUX=YFUZCABQQDJMCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115735 SCANS=13301 56.049881 18224.0 56.78878 2758.0 57.0578 23225.0 58.065632 6605.0 70.065529 24517.0 74.718117 2574.0 82.065323 2976.0 84.080948 10943.0 91.054337 37891.0 93.069489 4398.0 95.54364 3008.0 105.06958 28478.0 106.064781 3713.0 106.077606 6820.0 107.072853 3893.0 109.065033 3859.0 115.054222 6487.0 117.069679 16759.0 118.065048 57793.0 119.072861 148618.0 119.08326 5318.0 120.080673 74613.0 121.088516 7009.0 128.061813 4426.0 129.070129 5697.0 130.07724 6489.0 130.320633 2807.0 131.074387 3674.0 131.085587 32784.0 132.08078 60303.0 133.08844 32770.0 133.101089 12777.0 134.096329 471925.0 136.20491 2851.0 143.085251 17166.0 144.080536 4772.0 145.087555 3041.0 146.074112 3695.0 146.096375 143148.0 147.079865 11057.0 147.092056 4260.0 147.103882 38542.0 148.111954 1016917.0 155.08606 3250.0 158.09581 3719.0 159.080093 133022.0 159.103607 4462.0 160.111771 26691.0 161.095337 64379.0 161.107651 8131.0 173.107376 29843.0 174.067535 5825.0 174.114471 6417.0 175.075256 73966.0 175.122803 177545.0 175.427994 3259.0 187.07515 17026.0 187.123047 80471.0 188.109818 5833.0 188.130478 168912.0 189.090439 18299.0 189.138382 15603.0 190.146057 65735.0 201.138367 5491.0 202.122345 4692.0 202.147552 2982.0 203.153473 3803.0 230.117203 3536.0 244.132736 4753.0 270.146088 4756.0 282.664612 3099.0 349.226837 4240.0 355.698364 2655.0 377.221741 1385116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115736 PEPMASS=399.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-{[3-methyl-4-(3-methylphenyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N2CCN(Cc3cc(=O)oc4cc(C)cc(C)c34)CC2C)c1 INCHI=InChI=1S/C24H28N2O2/c1-16-6-5-7-21(11-16)26-9-8-25(14-19(26)4)15-20-13-23(27)28-22-12-17(2)10-18(3)24(20)22/h5-7,10-13,19H,8-9,14-15H2,1-4H3 INCHIAUX=YFUZCABQQDJMCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115736 SCANS=13302 54.94434 2502.0 64.977837 4191.0 75.059837 2360.0 83.531052 2437.0 91.71331 2271.0 92.373466 2647.0 97.706146 2248.0 104.279549 3364.0 154.739777 2155.0 164.551651 2438.0 194.385666 2295.0 208.976395 3580.0 230.858658 2831.0 329.5737 2690.0 399.203766 693004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115737 PEPMASS=413.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[10-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-(2-furylmethyl )acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1CCCC2(O)CCN(CC(O)=NCc3ccco3)CC12 INCHI=InChI=1S/C24H32N2O4/c1-2-29-22-10-4-3-8-20(22)19-9-5-11-24(28)12-13-26(16-21(19)24)17-23(27)25-15-18-7-6-14-30-18/h3-4,6-8,10,14,19,21,28H,2,5,9,11-13,15-17H2,1H3,(H,25,27) INCHIAUX=ZXFHIKYBELAUEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115737 SCANS=13303 50.01556 5200.0 51.023579 4699.0 53.039009 33048.0 55.054741 22519.0 56.049999 16830.0 59.7733 3333.0 65.038963 36851.0 67.054672 732382.0 69.07032 24360.0 70.065453 5559.0 71.060707 26552.0 73.518227 3515.0 73.945633 3760.0 79.05468 52538.0 81.033813 5653421.0 81.07016 147270.0 82.064957 4204.0 83.085808 58903.0 87.055687 25131.0 91.054413 207443.0 93.070007 36662.0 94.065269 4085.0 94.077423 3812.0 95.049423 7004.0 95.085587 39474.0 97.101173 5892.0 99.055191 45083.0 105.070038 59269.0 106.041161 22656.0 107.049156 237403.0 107.077843 6298.0 107.085571 169300.0 109.065048 31776.0 109.101227 263423.0 110.060112 21614.0 111.080551 27209.0 113.070969 7509.0 115.054543 14618.0 117.069847 35352.0 118.645157 4066.0 119.048912 6490.0 119.060089 14365.0 119.085342 19932.0 119.094147 4003.0 121.065033 36182.0 121.101418 5251.0 122.096352 16195.0 123.043663 7903.0 123.116501 31984.0 124.051933 15489.0 131.049393 37857.0 131.085403 7009.0 133.06485 125551.0 134.059998 7694.0 134.096329 7100.0 135.080429 681432.0 136.075989 4156.0 136.112091 34215.0 138.127441 37684.0 145.064819 190296.0 146.567947 3420.0 147.068161 7299.0 147.080093 43847.0 148.111801 5857.0 149.095337 4462.0 150.09137 8022.0 151.075699 8383.0 152.804047 3308.0 155.081314 70871.0 157.065033 16952.0 159.080521 59688.0 160.075562 25398.0 161.082993 6163.0 161.096191 59094.0 162.090942 45512.0 167.081482 332218.0 171.0802 8585.0 173.096313 41930.0 174.091141 26618.0 181.096817 81236.0 183.081177 4955.0 185.096359 15188.0 187.112015 39672.0 188.10701 6369.0 197.096222 5039.0 199.112991 4069.0 200.105179 4651.0 212.10701 4182.0 212.141983 4461.0 213.127441 5678.0 214.12233 6359.0 215.143234 16865.0 219.113251 5960.0 224.143509 35423.0 225.15274 5169.0 228.137924 55219.0 229.159576 33902.0 230.117111 8215.0 233.152557 19323.0 239.143463 5262.0 240.138031 26554.0 241.156372 19038.0 242.154022 94892.0 255.161621 14047.0 256.169128 58970.0 257.177032 6663.0 268.168915 4324.0 270.184967 426391.0 273.158813 4046.0 287.138489 102136.0 288.19455 6858.0 395.232483 1799894.0 413.242889 1886204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115738 PEPMASS=435.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[10-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-(2-furylmethyl )acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1CCCC2(O)CCN(CC(O)=NCc3ccco3)CC12 INCHI=InChI=1S/C24H32N2O4/c1-2-29-22-10-4-3-8-20(22)19-9-5-11-24(28)12-13-26(16-21(19)24)17-23(27)25-15-18-7-6-14-30-18/h3-4,6-8,10,14,19,21,28H,2,5,9,11-13,15-17H2,1H3,(H,25,27) INCHIAUX=ZXFHIKYBELAUEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115738 SCANS=13304 84.166031 2623.0 114.468552 2461.0 140.974228 2726.0 157.336212 2625.0 157.958023 3214.0 161.044937 3166.0 185.369339 2493.0 189.063522 10688.0 203.035919 3015.0 250.11998 18152.0 268.133667 4336.0 309.121521 11111.0 318.735992 2737.0 389.183533 6322.0 417.213226 28122.0 435.224915 1998623.0 442.314575 3258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115739 PEPMASS=429.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[2-(1,3,7-trimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)benzimidazo lyl]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1c(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc2ccccc21 INCHI=InChI=1S/C19H20N6O4S/c1-5-29-13(26)10-25-12-9-7-6-8-11(12)20-18(25)30-17-21-15-14(22(17)2)16(27)24(4)19(28)23(15)3/h6-9H,5,10H2,1-4H3 INCHIAUX=GHXUHAJBUZJFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115739 SCANS=13305 54.03418 4665.0 55.04211 34040.0 56.173809 2821.0 65.039047 3269.0 68.745789 3134.0 69.045258 29784.0 73.619087 2988.0 73.958481 3639.0 81.045082 25492.0 82.052673 4574.0 83.06044 23958.0 92.04966 25234.0 92.385292 3260.0 97.039703 14611.0 99.001122 46704.0 104.049454 3678.0 105.057243 20557.0 105.069527 3397.0 108.055412 28664.0 109.03965 7047.0 111.055161 5244.0 113.016876 4727.0 113.035721 3449.0 118.051979 5580.0 118.065033 12898.0 119.060318 1194024.0 120.055542 4985.0 122.071091 16711.0 124.050461 107825.0 124.341583 3547.0 127.050133 5068.0 129.044739 24035.0 130.053207 3430.0 131.060059 58461.0 132.068054 6560.0 133.08847 15037.0 135.013885 7259.0 135.043533 3906.0 136.021576 7466.0 136.050522 4512.0 137.058426 20831.0 138.066071 18434.0 140.027573 38299.0 142.043365 14574.0 145.074829 3643.0 147.05513 573522.0 148.02153 13581.0 149.01683 60698.0 150.024765 26270.0 150.065979 59499.0 151.032242 19902.0 154.061356 7496.0 155.068878 27316.0 157.075928 14530.0 158.083588 14269.0 161.016617 171457.0 162.023148 4846.0 163.032257 985164.0 164.040176 5429.0 165.077103 27887.0 166.06105 5789.0 168.022476 110997.0 170.038376 16494.0 170.070358 4177.0 175.032135 13341.0 175.049164 4628.0 176.04483 5471.0 177.065231 6505.0 179.027115 16522.0 181.053955 13437.0 181.071915 49285.0 186.033524 13975.0 187.032211 150061.0 188.025436 4504.0 190.043945 3447.0 191.027725 12359.0 191.066879 3020.0 193.051315 4363.0 193.071716 172294.0 194.079575 237831.0 195.08757 18877.0 202.043869 4640.0 205.071854 6446.0 206.079147 16089.0 207.022629 27024.0 207.087372 111166.0 211.765305 5370.0 214.043823 16535.0 224.092865 11848.0 225.043594 190960.0 227.058975 69616.0 229.053345 6427.0 233.066681 19949.0 234.032745 6601.0 235.053253 39950.0 237.043472 13313.0 244.443405 3175.0 252.087631 3968.0 270.081116 4682.0 282.098236 7612.0 296.113342 18411.0 297.122314 15878.0 298.075378 5027.0 309.108673 18814.0 314.069824 13849.0 321.108795 4106.0 339.066193 6351.0 355.096375 110451.0 362.08551 3145.0 383.092621 52974.0 401.10202 46305.0 429.133209 2329974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115740 PEPMASS=451.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[2-(1,3,7-trimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)benzimidazo lyl]acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1c(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc2ccccc21 INCHI=InChI=1S/C19H20N6O4S/c1-5-29-13(26)10-25-12-9-7-6-8-11(12)20-18(25)30-17-21-15-14(22(17)2)16(27)24(4)19(28)23(15)3/h6-9H,5,10H2,1-4H3 INCHIAUX=GHXUHAJBUZJFBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115740 SCANS=13306 60.61441 2414.0 63.692669 2377.0 82.647362 2509.0 125.370308 2216.0 156.886414 2346.0 212.021774 4874.0 240.383774 2287.0 243.139648 2729.0 268.315887 2646.0 290.579834 2381.0 374.92926 2708.0 451.115112 406724.0 477.145538 2748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115741 PEPMASS=428.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-((1E)-2-{[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carbonylami no}-2-azavinyl)benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 INCHI=InChI=1S/C26H25N3O3/c1-32-26(31)23-12-6-19(7-13-23)16-27-28-25(30)22-10-8-20(9-11-22)17-29-15-14-21-4-2-3-5-24(21)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,30)/b27-16+ INCHIAUX=VMESWQXRGYWECL-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115741 SCANS=13307 50.716282 6715.0 50.723251 7388.0 51.023621 7267.0 55.01825 89874.0 59.018131 8831.0 63.02346 41961.0 63.522369 6713.0 65.034859 13994.0 65.038887 655434.0 66.046707 2720216.0 67.017883 10515.0 67.054482 135482.0 68.025879 161019.0 68.997429 11690.0 75.023132 16410.0 77.038544 62114.0 78.034042 116421.0 78.046532 33172.0 79.017952 38379.0 79.054367 668138.0 80.049553 41167.0 81.033623 65129.0 83.049339 11543.0 89.038559 622080.0 90.046402 688365.0 91.054207 2071494.0 92.049423 698067.0 92.054703 9674.0 93.033524 85824.0 93.05735 8644.0 94.041229 243802.0 95.048973 171405.0 96.044273 142068.0 97.054199 8109.0 102.033661 15693.0 102.046257 7516.0 103.017677 93859.0 103.053879 92108.0 104.049278 1325707.0 105.03331 438166.0 105.044647 46489.0 105.058037 57415.0 105.069687 497769.0 105.781151 14513.0 106.064934 15751515.0 106.348969 11123.0 108.02095 9113.0 109.064529 212787.0 111.043877 25538.0 115.053993 319152.0 116.049294 223738.0 117.045151 22772.0 117.05706 363536.0 117.069557 223727.0 117.708977 8648.0 118.041077 12272468.0 118.375328 10073.0 119.048973 2619974.0 119.059738 260980.0 119.085152 95282.0 120.020576 16917.0 120.043953 52957.0 121.028099 29954.0 121.064209 60898.0 122.035912 1176363.0 129.069214 12324.0 130.028625 1474962.0 130.03981 75268.0 130.064865 1098927.0 131.06015 5045112.0 132.044144 1412796.0 132.08046 6906094.0 133.075714 366870.0 133.08667 13263.0 134.059677 1476262.0 134.096069 377223.0 135.043701 121257.0 137.04631 49077.0 144.080505 15159.0 145.039215 353088.0 145.088348 28439.0 146.060059 15926.0 149.05925 230001.0 150.042374 10289.0 152.048309 6669.0 152.061462 16869.0 153.054916 15705.0 153.070053 30043.0 155.085083 13654.0 160.062698 49122.0 161.059265 15260.0 162.05452 239094.0 162.069839 8940.0 163.038925 39139.0 163.050446 355092.0 165.055771 16783.0 165.069397 411745.0 166.077179 40942.0 167.085266 46285.0 177.065414 522534.0 178.07724 655856.0 179.085007 2047302.0 180.09343 181930.0 181.064209 8873.0 182.072693 29312.0 189.068085 10947.0 190.079346 21894.0 191.085922 14707.0 193.10112 127836.0 195.080994 11320.0 195.116257 12100.0 203.084763 11370.0 205.063416 59491.0 205.100342 16042.0 206.071655 42939.0 207.079437 443249.0 208.086182 10984.0 210.067307 42092.0 211.073608 9853.0 212.081665 31181.0 220.11084 43047.0 221.095108 288614.0 223.074631 200281.0 223.112717 12004.0 224.081116 26876.0 225.0905 16255.0 233.094849 9472.0 235.084122 8412.0 237.089096 51227.0 238.098083 4286592.0 239.10437 11621.0 240.103851 11744.0 249.137589 14047.0 250.121765 447600.0 252.099503 42659.0 253.108841 13260.0 255.124756 44993.0 256.132538 106675.0 265.085693 70492.0 266.093628 80172.0 267.111969 859155.0 267.14621 46049.0 268.132172 376630.0 270.056274 11642.0 270.087616 254577.0 277.095917 11920.0 283.081146 9172.0 294.097443 30524.0 295.10672 5744591.0 297.121552 68893.0 313.117004 39157.0 324.132812 44851.0 336.132477 53798.0 347.270874 7469.0 396.169983 39439.0 425.901215 16349.0 428.195343 18602260.0 430.507782 16521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115742 PEPMASS=426.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-((1E)-2-{[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carbonylami no}-2-azavinyl)benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 INCHI=InChI=1S/C26H25N3O3/c1-32-26(31)23-12-6-19(7-13-23)16-27-28-25(30)22-10-8-20(9-11-22)17-29-15-14-21-4-2-3-5-24(21)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,30)/b27-16+ INCHIAUX=VMESWQXRGYWECL-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115742 SCANS=13308 52.584881 3066.0 66.311272 2895.0 73.975151 2986.0 82.42366 2829.0 85.672394 2570.0 89.039307 4104.0 94.846069 2839.0 95.765427 2827.0 102.034897 313006.0 104.321716 2911.0 115.055473 4184.0 116.050522 443623.0 117.045868 46917.0 118.029617 12322.0 121.029457 48162.0 132.021683 3984.0 136.01619 3660.0 141.045792 21464.0 143.061157 57860.0 146.024628 69768.0 147.045044 16230.0 151.03978 4212.0 175.039764 12715.0 207.081314 42470.0 208.089462 30472.0 211.180435 4235.0 220.077438 3451.0 223.076172 15988.0 240.078796 14019.0 247.123901 205914.0 251.072052 11927.0 252.591522 3096.0 265.086609 86419.0 265.135651 6026.0 266.094757 85492.0 298.084137 46002.0 338.154724 30962.0 353.404938 2983.0 398.12085 4876.0 398.175873 91081.0 398.235992 3978.0 426.18219 2212487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115743 PEPMASS=450.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-((1E)-2-{[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carbonylami no}-2-azavinyl)benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 INCHI=InChI=1S/C26H25N3O3/c1-32-26(31)23-12-6-19(7-13-23)16-27-28-25(30)22-10-8-20(9-11-22)17-29-15-14-21-4-2-3-5-24(21)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,30)/b27-16+ INCHIAUX=VMESWQXRGYWECL-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115743 SCANS=13309 51.82357 2561.0 58.244598 2216.0 62.29631 2331.0 76.247391 2446.0 89.478867 2603.0 92.395058 2619.0 113.595306 2263.0 161.632614 2863.0 165.457687 2496.0 205.473221 2723.0 215.61142 3042.0 234.039536 2491.0 305.313385 2677.0 312.500946 2869.0 450.177826 985816.0 468.187317 5204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115744 PEPMASS=462.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-((1E)-2-{[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carbonylami no}-2-azavinyl)benzoate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1 INCHI=InChI=1S/C26H25N3O3/c1-32-26(31)23-12-6-19(7-13-23)16-27-28-25(30)22-10-8-20(9-11-22)17-29-15-14-21-4-2-3-5-24(21)18-29/h2-13,16H,14-15,17-18H2,1H3,(H,28,30)/b27-16+ INCHIAUX=VMESWQXRGYWECL-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115744 SCANS=13310 50.868858 2071.0 72.882187 2353.0 73.968643 2601.0 82.410118 3189.0 82.415657 2397.0 116.050613 4868.0 145.934937 2343.0 212.327805 3742.0 247.122192 2647.0 426.180573 36687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115745 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3 INCHIAUX=NOQJBXPAMJLUSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115745 SCANS=13311 55.934849 36011.0 56.804871 3216.0 59.4548 3767.0 61.011372 4214.0 65.039001 52122.0 67.018173 54040.0 67.054489 25599.0 68.99752 40512.0 77.039139 4025.0 79.054443 64443.0 90.948067 3816.0 91.05426 309085.0 95.049507 4321.0 96.537193 3066.0 103.054077 251778.0 105.033363 71055.0 107.049004 116641.0 107.690102 3926.0 109.064629 77332.0 115.05397 38550.0 118.049004 3783.0 119.060341 16956.0 122.200256 3569.0 125.059387 6774.0 129.03331 378997.0 131.048874 4486.0 135.04393 860479.0 136.177216 3702.0 152.062088 6773.0 153.054611 164656.0 153.069458 14956.0 157.599655 3835.0 165.069672 73072.0 166.07756 156360.0 167.085251 18369.0 177.06958 4801.0 178.077393 254899.0 179.086182 18379.0 181.064178 5338.0 181.101074 111115.0 183.911392 27567.0 190.077209 5911.0 191.085693 35719.0 192.09314 7380.0 194.072937 61263.0 195.079849 14948.0 200.07341 3742.0 201.92276 19068.0 203.937805 8461.0 209.096527 7341.0 213.922577 51989.0 222.067062 17435.0 231.93364 4992.0 235.076874 6532.0 236.082809 23067.0 237.090622 16663438.0 282.149384 5106.0 307.547302 4381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115746 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3 INCHIAUX=NOQJBXPAMJLUSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115746 SCANS=13312 53.03904 4975.0 54.25716 3549.0 55.934891 51045.0 56.965302 21390.0 58.073269 3038.0 61.01123 12559.0 65.039017 80377.0 67.018257 48344.0 67.054718 17658.0 68.997482 54634.0 72.937447 3453.0 77.039398 5256.0 79.054543 107897.0 79.059532 6579.0 90.947899 6824.0 91.054367 473654.0 95.04937 13336.0 102.495979 3371.0 103.054199 280794.0 105.033562 76720.0 107.049088 144570.0 109.064713 88493.0 115.054413 25944.0 118.644539 2998.0 119.060547 19681.0 125.059776 14734.0 129.01738 4128.0 129.033432 418786.0 135.044052 791472.0 141.070251 5995.0 152.062439 6647.0 153.054703 175798.0 153.069519 14616.0 165.069901 85837.0 166.077667 177063.0 167.085342 15119.0 168.925583 4052.0 177.069077 4579.0 178.07756 241006.0 179.085434 18578.0 181.063736 5063.0 181.101242 93072.0 183.911575 29245.0 185.927979 5843.0 190.077286 7423.0 191.085495 31655.0 192.092941 12213.0 193.043152 5635.0 193.54248 4235.0 194.072876 67338.0 195.079651 14418.0 195.948547 4643.0 201.923203 22496.0 203.937546 25237.0 204.946365 3753.0 209.057144 3549.0 209.096222 12736.0 213.922791 57863.0 213.960434 3380.0 219.933441 11784.0 222.067001 14944.0 231.932541 5959.0 236.08313 17006.0 237.090759 10248497.0 238.037949 4125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115747 PEPMASS=259.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O2/c1-11-7-8-15-13(9-11)14(17)10-16(18-15)12-5-3-2-4-6-12/h2-10H,1H3 INCHIAUX=NOQJBXPAMJLUSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115747 SCANS=13313 50.380402 1997.0 51.987381 2282.0 53.09164 2134.0 73.937866 2053.0 79.015831 1822.0 118.750237 2023.0 144.420914 2250.0 188.282013 2253.0 259.072571 233767.0 277.082703 4331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115748 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115748 SCANS=13314 73.94651 21672.0 94.041672 95422.0 95.049301 21017.0 105.034172 39887.0 121.028526 348819.0 121.037376 16273.0 128.06189 22686.0 133.028793 30255.0 133.06543 22257.0 136.199387 22968.0 137.023758 20282.0 142.077667 18380.0 149.059998 146598.0 152.063065 18167.0 153.070602 34244.0 156.056915 37662.0 158.073181 98854.0 169.064346 29800.0 170.073212 38707.0 175.040176 23615.0 181.064545 180642.0 197.059723 493967.0 198.06778 60870.0 208.816818 67689.0 209.059708 75048.0 213.091248 23326.0 225.054642 151698.0 226.0625 21416974.0 237.054703 88348.0 241.085785 59699.0 253.049667 67247.0 254.057297 32395850.0 268.069763 24856.0 269.080688 40498012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115749 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115749 SCANS=13315 68.997589 4896.0 89.759483 3302.0 94.041588 4070.0 95.04908 3038.0 115.33297 2657.0 118.667488 2706.0 121.028397 36803.0 127.625832 3256.0 133.065002 31907.0 135.044006 3414.0 137.023254 32193.0 149.06012 18235.0 153.069534 3093.0 155.033951 6427.0 157.973251 3156.0 159.044037 25037.0 165.070496 4016.0 169.065582 5645.0 170.073151 6078.0 175.040131 3794.0 181.064728 13921.0 197.059692 53540.0 198.0681 7562.0 209.06073 9225.0 209.08017 3285.0 225.055283 19544.0 226.062302 2699124.0 227.070099 4424.0 237.056656 6908.0 241.085876 5179.0 254.057144 3852236.0 269.080597 4525986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115750 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115750 SCANS=13316 50.471851 3657.0 72.446404 4210.0 73.957024 4488.0 82.22287 3591.0 83.186234 4974.0 83.934761 4303.0 88.224136 4502.0 90.607803 3950.0 91.018784 43359.0 93.03376 4347.0 98.236771 4476.0 104.026787 265694.0 108.021652 23823.0 117.034691 143353.0 122.317993 4924.0 132.021774 875589.0 135.00885 131990.0 147.045212 72016.0 153.019119 50040.0 159.008911 10551.0 167.048935 5102.0 180.058838 33850.0 194.759079 4639.0 195.044586 51967.0 196.051575 29882.0 208.053665 21003.0 210.384781 6084.0 211.040222 106411.0 223.040253 160798.0 224.048065 5123292.0 235.039795 30375.0 251.03392 79442.0 252.042984 9704077.0 267.066437 6959075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115751 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115751 SCANS=13317 50.979801 1997.0 72.785828 2237.0 76.87616 2137.0 80.727058 2040.0 91.018768 24795.0 92.389297 2848.0 104.027069 3909.0 108.02224 12988.0 117.035156 2952.0 132.0215 16865.0 135.009003 94650.0 153.019562 27190.0 195.046326 11182.0 196.054062 5506.0 198.032333 2716.0 211.140045 3262.0 220.038986 5219.0 223.040543 80160.0 224.023651 4294.0 224.04837 126887.0 235.061447 3102.0 251.035706 9889.0 252.043274 740448.0 267.06662 501444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115752 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115752 SCANS=13318 51.66246 2244.0 54.91917 2707.0 67.054398 2420.0 69.033867 2443.0 73.642487 2061.0 104.276237 2029.0 126.102203 2503.0 140.99173 9021.0 153.137878 2094.0 161.635208 2333.0 164.991501 4203.0 291.023621 55545.0 291.062836 167727.0 291.121124 6727.0 291.156494 9166.0 291.190857 3086.0 309.073853 5262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115753 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-Methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O INCHI=InChI=1S/C16H12O4/c1-19-16-8-10(6-7-12(16)17)15-9-13(18)11-4-2-3-5-14(11)20-15/h2-9,17H,1H3 INCHIAUX=KTFLFGFPJQSPNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115753 SCANS=13319 52.024071 2020.0 59.320011 2146.0 63.009109 2213.0 68.720383 2228.0 92.373398 2375.0 128.037018 2284.0 172.935974 2496.0 248.346939 2347.0 276.515625 2066.0 291.062439 152972.0 291.119019 4431.0 291.157196 8378.0 291.192688 4406.0 309.07254 4347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115754 PEPMASS=272.102 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl)(2-{4-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]piperazinyl}q uinazolin-4-yl)amine CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H27FN6O2S/c1-37-21-11-12-24(26(17-21)38-2)31-27-22-5-3-4-6-23(22)32-28(34-27)35-13-15-36(16-14-35)29-33-25(18-39-29)19-7-9-20(30)10-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,31,32,34) INCHIAUX=IVTFMZAPBSUOLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115754 SCANS=13320 50.556999 4325.0 53.283649 4027.0 56.049931 17849.0 58.995419 4398.0 65.03904 17462.0 66.086571 4359.0 67.533051 3865.0 68.04982 39076.0 69.045036 22310.0 70.065437 240165.0 71.060638 8785.0 72.998329 4762.0 73.011208 5462.0 78.034042 9903.0 78.046417 41960.0 79.018097 10112.0 79.054382 8741.0 80.049782 7021.0 81.033783 5441.0 82.392891 4682.0 83.048553 4356.0 84.05555 5538.0 85.076233 8106.0 86.005966 6495.0 92.049591 60256.0 93.057228 59222.0 94.041412 10412.0 95.036827 10681.0 95.049103 92938.0 95.06012 5821.0 96.044502 92802.0 99.001251 6857.0 99.013512 6479.0 100.021744 6669.0 104.049187 4531.0 105.03347 4843.0 106.028687 7740.0 107.01239 10025.0 107.049362 4680.0 108.043968 5495.0 108.056953 38273.0 109.044693 970037.0 109.051086 36887.0 109.064178 123964.0 110.047791 32786.0 110.059914 162721.0 111.044296 8528.0 113.016678 4350.0 119.060181 24962.0 120.036728 316703.0 121.04393 29937.0 122.040039 58946.0 122.048492 6086.0 122.050079 5324.0 122.059914 68956.0 123.044113 36936.0 123.067909 6998.0 124.039131 21724.0 124.054382 25888.0 124.075447 101192.0 125.059303 33473.0 129.044479 23833.0 130.065155 6552.0 131.060318 82927.0 132.067627 19194.0 133.057785 9442.0 135.047546 38129.0 135.057968 5970.0 136.055267 18465.0 137.059311 35120.0 137.546021 6072.0 138.054672 1059150.0 138.067276 312923.0 138.552841 22341.0 139.001114 8842.0 139.057816 40416.0 140.008728 4007.0 141.016022 20982.0 142.052124 8479.0 143.060013 15622.0 144.055939 6924.0 144.067871 5555.0 145.076035 31805.0 146.065475 69905.0 146.568527 7409.0 147.054993 158435.0 148.021149 6478.0 148.055511 18381.0 149.046814 21396.0 150.055191 10742.0 150.069901 6066.0 151.057938 8014.0 151.562225 7484.0 152.008759 220555.0 152.070877 45226.0 153.016663 794780.0 153.078171 638106.0 154.019531 23231.0 154.08139 26593.0 154.566833 49912.0 155.070206 5667.0 156.055161 9481.0 157.06337 65200.0 157.075882 9045.0 158.069702 8249.0 159.073013 36098.0 159.575333 7478.0 160.061493 32543.0 160.074722 19011.0 162.042404 5966.0 162.06694 20481.0 165.016556 49304.0 166.012405 9296.0 167.019608 29576.0 167.575043 49989.0 168.012115 7223.0 168.02739 133715.0 168.053528 9457.0 168.077499 5500.0 169.062302 9110.0 170.071091 136398.0 171.077225 6709.0 172.086151 63760.0 173.064789 8433.0 173.081894 250499.0 174.086868 8314.0 175.087357 8042.0 177.052521 17087.0 178.012115 86376.0 179.019424 25340.0 180.009384 9257.0 180.027588 248531.0 181.030518 5173.0 182.070679 22715.0 183.064697 73545.0 184.070862 8738.0 184.088089 55630.0 185.081299 88303.0 186.064178 4860.0 186.103424 6167.0 187.097717 56466.0 188.082108 57823.0 192.026459 36018.0 193.03566 428340.0 194.029663 811160.0 194.072388 26296.0 195.038239 427344.0 195.542831 7005.0 195.562439 172362.0 196.041321 18633.0 196.086136 28876.0 197.06987 6002.0 197.095108 5849.0 198.1017 7007.0 199.09642 9830.0 201.052246 6559.0 201.08252 5102.0 204.075394 9832.0 206.043457 102548.0 206.067566 8797.0 207.038177 2773226.0 207.562485 6527.0 208.04158 149731.0 208.087006 36885.0 209.093735 21271.0 211.096741 26802.0 213.111725 8724.0 214.097046 16955.0 215.069748 5534.0 219.038223 493245.0 220.046066 123038.0 220.085434 55659.0 221.053879 1391160.0 222.058411 81542.0 223.033875 51759.0 223.06781 8461.0 225.063583 50641.0 226.071304 10279.0 227.55658 6212.0 229.08345 340675.0 229.58551 47679.0 230.108994 7484.0 233.053543 144498.0 234.073196 34690.0 234.577942 9141.0 235.071579 72035.0 235.096649 13701.0 236.056793 44492.0 236.080872 75056.0 237.087967 24226.0 237.112244 17126.0 238.069977 5712.0 239.091766 27659.0 240.089676 69498.0 241.096588 99876.0 242.097473 6067.0 243.080841 624713.0 243.582611 103494.0 245.053314 41967.0 247.069046 123009.0 247.096603 32441.0 248.065567 30956.0 248.105179 9214.0 249.082504 132664.0 249.582047 9052.0 250.059937 186065.0 250.095215 125324.0 250.579758 21712.0 251.082932 73768.0 251.128342 15010.0 252.077301 25724.0 253.105499 20313.0 256.088623 198163.0 256.591614 33896.0 257.077759 137087.0 257.579315 23020.0 259.09668 10488.0 261.07489 10595.0 261.10965 10465.0 262.079529 63181.0 263.095215 50624.0 263.123138 6310.0 264.095459 554754.0 264.589203 138627.0 265.082397 76291.0 265.106201 161994.0 266.091309 394514.0 267.09259 30675.0 271.094727 8581.0 271.599243 30993.0 272.101593 13536657.0 272.602966 2206755.0 273.26236 6366.0 274.083527 29491.0 275.093201 73642.0 276.099091 38259.0 277.107697 87413.0 278.091583 46081.0 278.12558 17143.0 279.123535 189531.0 280.10675 262396.0 281.103455 23786.0 281.12912 21186.0 282.111633 20023.0 283.11795 9899.0 289.092285 144257.0 290.092621 26163.0 291.087891 26588.0 291.123047 256313.0 292.094177 95701.0 292.126678 12606.0 292.614777 25792.0 293.102173 69201.0 293.139496 23064.0 294.112 30704.0 295.118378 139753.0 296.12323 20883.0 297.133362 8407.0 302.111328 5944.0 303.123627 8866.0 305.102814 15767.0 305.139954 93567.0 306.10968 86208.0 306.14389 6278.0 307.11795 808614.0 308.123138 102631.0 309.133575 184543.0 310.136078 10501.0 317.138977 27341.0 318.13324 5620.0 319.118927 51033.0 320.120544 5965.0 321.133759 553164.0 322.138 96957.0 323.1492 116904.0 333.139954 68557.0 334.138031 42121.0 335.147858 51562.0 336.145874 5303.0 349.164551 52454.0 350.16156 101861.0 351.16153 7810.0 354.131683 9592.0 359.161499 50310.0 360.143005 31671.0 361.140137 24592.0 362.088287 10399.0 366.753326 5402.0 375.15506 63329.0 376.163452 7643.0 391.129059 6787.0 391.18631 199998.0 392.186218 10824.0 442.10611 4640.0 543.195312 7178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115755 PEPMASS=543.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl)(2-{4-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]piperazinyl}q uinazolin-4-yl)amine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H27FN6O2S/c1-37-21-11-12-24(26(17-21)38-2)31-27-22-5-3-4-6-23(22)32-28(34-27)35-13-15-36(16-14-35)29-33-25(18-39-29)19-7-9-20(30)10-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,31,32,34) INCHIAUX=IVTFMZAPBSUOLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115755 SCANS=13321 55.483292 4052.0 63.741699 4461.0 68.049629 7701.0 69.044838 25746.0 73.010689 4601.0 86.006042 4959.0 92.369102 4788.0 95.049004 7899.0 95.059837 4759.0 100.021332 9006.0 109.044762 160584.0 118.064697 7572.0 122.038673 6595.0 122.059372 28466.0 124.07547 5344.0 127.032379 22363.0 129.044708 5055.0 130.064301 7168.0 131.060394 7791.0 133.028381 9853.0 136.055664 8587.0 138.055542 6465.0 138.067322 23386.0 139.000931 6618.0 139.062149 28201.0 143.047852 15728.0 143.060257 15782.0 144.054291 5896.0 145.075806 10394.0 147.054504 19395.0 148.051758 76895.0 149.047028 17831.0 150.054794 7435.0 151.000748 6323.0 151.061844 4833.0 152.008636 34781.0 152.069901 19019.0 153.016785 294220.0 154.086121 9806.0 160.074188 112456.0 160.087082 14116.0 160.505478 4194.0 161.06282 5806.0 162.07077 8404.0 164.07048 7650.0 167.031754 5291.0 168.027451 46150.0 170.055939 7282.0 170.071121 142167.0 171.079041 103950.0 172.086868 9892.0 175.074173 23150.0 178.011902 57073.0 180.027557 45837.0 184.073532 21861.0 185.081055 46269.0 185.095901 4667.0 187.09729 7026.0 188.080826 6730.0 194.043625 111776.0 195.03772 6943.0 196.086731 40991.0 197.096222 37992.0 198.103058 6503.0 203.068878 52939.0 206.043564 9053.0 207.037094 7138.0 211.097153 9948.0 212.082687 5856.0 213.079071 6782.0 214.091202 5105.0 218.043671 5593.0 219.038101 26079.0 220.058975 6348.0 220.08551 7336.0 221.053925 990367.0 223.032837 22737.0 223.099075 48941.0 225.066025 29576.0 230.042175 7574.0 232.045212 4947.0 235.07196 6238.0 235.098145 6945.0 236.08107 19370.0 237.113098 248146.0 238.09787 8318.0 239.091873 32453.0 240.089172 58647.0 241.09729 30561.0 245.05452 30359.0 247.069641 339332.0 247.096481 22480.0 248.062561 6874.0 248.105469 15300.0 249.104828 9697.0 250.060867 25556.0 250.095993 96911.0 251.082321 103344.0 251.12825 8954.0 252.077484 19440.0 253.096619 42815.0 255.111908 17391.0 261.079437 3943.0 261.113281 16302.0 262.081757 7825.0 263.092529 41989.0 263.128632 34108.0 264.107849 20074.0 265.108124 2441216.0 266.091614 667527.0 267.112976 106081.0 273.112946 5233.0 275.092438 51346.0 275.122314 6929.0 276.100159 124047.0 277.10791 180274.0 278.091187 68301.0 279.124512 72987.0 280.107727 134002.0 281.128357 81917.0 282.11142 29294.0 289.108124 84334.0 290.119293 48809.0 291.123444 3146462.0 292.090973 48521.0 293.102661 1164841.0 294.113251 7106.0 295.118286 437542.0 297.132812 17036.0 302.116089 6704.0 303.123413 21813.0 305.103058 6737.0 305.139496 10388.0 306.110443 40775.0 307.118164 1326205.0 308.125946 1290580.0 308.54538 4184.0 309.133606 52138.0 317.101624 7047.0 317.138702 137919.0 318.110504 6379.0 319.118225 408316.0 321.132843 66253.0 323.149445 1086477.0 333.133789 166209.0 334.141663 391949.0 335.14212 19601.0 349.089447 17333.0 349.165344 196007.0 350.159424 20605.0 442.111359 43866.0 443.797424 5067.0 468.131317 4834.0 474.143036 7088.0 543.196533 6409352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115756 PEPMASS=541.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,4-dimethoxyphenyl)(2-{4-[4-(4-fluorophenyl)(1,3-thiazol-2-yl)]piperazinyl}q uinazolin-4-yl)amine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)nc3ccccc23)c(OC)c1 INCHI=InChI=1S/C29H27FN6O2S/c1-37-21-11-12-24(26(17-21)38-2)31-27-22-5-3-4-6-23(22)32-28(34-27)35-13-15-36(16-14-35)29-33-25(18-39-29)19-7-9-20(30)10-8-19/h3-12,17-18H,13-16H2,1-2H3,(H,31,32,34) INCHIAUX=IVTFMZAPBSUOLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115756 SCANS=13322 53.053989 2863.0 56.843639 2589.0 57.97522 10602.0 60.436199 2792.0 67.029671 3149.0 70.319923 3236.0 70.983208 17942.0 71.990799 10112.0 73.957947 2814.0 82.402878 3294.0 94.029716 2876.0 98.6064 2760.0 104.290657 3003.0 106.652046 3361.0 117.0457 5118.0 120.008911 9923.0 122.024872 21817.0 126.033699 3222.0 142.041428 3612.0 145.768555 2770.0 150.055298 3139.0 157.972397 3021.0 160.507629 3273.0 193.024109 111085.0 200.879852 2926.0 219.038895 21289.0 221.082779 40970.0 236.072968 3692.0 247.098572 3927.0 248.08223 4283.0 249.078735 5444.0 263.093414 37126.0 270.114105 2611.0 273.07785 5428.0 274.086243 11540.0 275.093567 39092.0 277.1091 13229.0 289.109344 34360.0 290.081757 3372.0 291.088379 39759.0 292.09671 34361.0 305.104126 13054.0 306.110748 4263.0 307.120941 10672.0 317.104797 14818.0 321.133698 3715.0 483.140869 63407.0 511.135071 17525.0 526.160034 41039.0 541.182739 587818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115757 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115757 SCANS=13323 53.771778 7361.0 53.774311 4605.0 56.0499 184543.0 56.23925 4264.0 65.039017 5405.0 65.440529 4428.0 66.044373 4755.0 67.054443 9998.0 68.049713 6767.0 70.065491 25250.0 73.940987 6574.0 74.71479 4202.0 79.054329 60594.0 80.049759 81448.0 81.033577 7807.0 81.070137 18923.0 82.065453 36476.0 91.054207 149354.0 92.049828 8222.0 93.057281 19798.0 93.069641 62352.0 94.065086 201870.0 95.049049 4336.0 95.072906 6988.0 95.085732 23745.0 96.044456 26658.0 96.080254 7453.0 98.060081 4630.0 103.05397 145039.0 104.267067 6519.0 105.032516 4880.0 105.069763 164051.0 106.064949 73026.0 107.072578 16492.0 107.07708 5116.0 107.085381 97384.0 108.044533 7871.0 108.080353 39659.0 109.064903 10892.0 110.060066 10125.0 110.096024 34206.0 112.075439 7498.0 115.045563 5027.0 115.054077 150354.0 116.062424 8166.0 117.069717 1238411.0 118.065041 45404.0 119.049149 22666.0 119.08551 60716.0 120.081253 46086.0 121.064972 21007.0 122.059639 17746.0 122.096527 19577.0 123.081161 6048.0 127.053673 9128.0 128.049637 25797.0 128.061996 19020.0 129.058868 8172.0 129.069656 49856.0 130.065018 348697.0 131.049286 17128.0 131.072815 35363.0 131.085403 27393.0 132.08075 108268.0 133.064362 47298.0 134.096237 536667.0 135.080566 65870.0 136.075577 25066.0 136.112015 158377.0 136.187378 5192.0 137.059662 6076.0 138.091385 70983.0 142.065323 10888.0 143.072968 432576.0 143.084564 22012.0 143.634766 16981.0 144.080643 17149760.0 144.528549 21165.0 145.064682 156009.0 145.075684 5814.0 145.08847 8582.0 146.060135 24682.0 146.096039 119905.0 147.080048 8578.0 147.104553 7604.0 148.075775 8518.0 148.110657 6832.0 149.05925 16667.0 150.090897 22404.0 151.075256 39978.0 152.106888 127760.0 154.086014 21685.0 155.060028 77347.0 155.073135 6924.0 156.080917 69796.0 157.088104 22867.0 158.096237 168982.0 159.0914 6407.0 160.076126 35969.0 162.09111 886213.0 163.075211 53387.0 164.10614 10793.0 166.085434 10309.0 166.122635 9873.0 167.072052 11121.0 168.080475 55744.0 169.08873 46087.0 170.096359 56262.0 174.091751 31769.0 176.106628 6344.0 177.09082 50498.0 178.086502 41721.0 180.081497 54660.0 180.101471 725288.0 181.087158 17479.0 182.096481 54239.0 184.097214 6644.0 184.11319 7295.0 185.107269 5774.0 192.10144 130526.0 193.087677 18354.0 194.096405 53128.0 194.11731 218969.0 194.136642 9894.0 195.104294 10515.0 196.112244 24253.0 198.111969 27011.0 205.087753 16427.0 206.095978 55019.0 206.117325 71584.0 207.10553 16089.0 208.111511 81587.0 209.120605 46564.0 210.090988 7202.0 210.112061 19980.0 212.127792 2638042.0 217.087402 5487.0 218.095642 41232.0 219.103653 41390.0 220.111359 109123.0 221.120316 46693.0 222.127747 24091.0 224.12764 588835.0 226.143646 30071.0 230.095078 25116.0 231.103546 61753.0 232.111572 59927.0 233.119019 25240.0 234.127029 70236.0 244.111557 19773.0 245.1194 28886.0 246.126907 92303.0 247.132263 4694.0 248.111176 8550.0 248.142838 123506.0 250.122787 8676.0 252.138748 6110.0 258.127136 9179.0 260.113495 8447.0 260.142365 137040.0 261.150421 9632.0 262.122223 27596.0 264.13858 9682.0 266.153595 8379.0 274.121613 10698.0 276.138184 40231.0 277.168671 6803.0 278.153625 27304.0 279.150177 5795.0 280.131897 33440.0 288.137085 30654.0 294.148499 58449.0 296.189392 4678.0 306.149445 52602.0 308.164703 47155.0 312.159698 10075.0 320.164001 43510.0 323.175934 16695.0 324.158081 16424.0 326.174744 49850.0 337.187897 9801.0 338.173645 79349.0 353.187347 5477.0 353.475342 8050.0 355.200775 12842947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115758 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115758 SCANS=13324 53.77174 5336.0 56.046909 5094.0 56.049919 127904.0 56.965172 4970.0 64.508583 3721.0 67.054604 16694.0 70.065331 17246.0 73.954132 5472.0 75.039772 4016.0 77.039146 5132.0 79.054367 44859.0 80.049629 76866.0 81.033371 8091.0 81.069946 7133.0 82.065193 26917.0 82.396561 4181.0 91.054169 124201.0 93.057259 9523.0 93.069893 50690.0 94.065102 148338.0 95.049339 5136.0 95.07296 6083.0 95.085533 22930.0 96.044273 22387.0 99.043907 5291.0 103.054092 90353.0 105.062523 7381.0 105.06971 116760.0 106.064972 73022.0 107.049026 8251.0 107.072433 9419.0 107.085403 70618.0 108.044502 6991.0 108.080566 18589.0 109.065269 14427.0 110.060059 7924.0 110.096252 24596.0 112.075737 6790.0 115.045464 6006.0 115.053978 113655.0 117.069702 915089.0 118.064751 34676.0 119.048637 16424.0 119.085419 42342.0 120.08091 37484.0 121.064407 9438.0 122.096474 6480.0 127.053673 7001.0 128.0495 25776.0 128.06192 17341.0 129.069977 42389.0 130.065018 290890.0 131.048111 7069.0 131.072662 31939.0 131.085266 21145.0 132.080505 84298.0 133.064362 29766.0 134.096237 408796.0 135.0802 47183.0 136.075073 24343.0 136.111984 120169.0 138.091248 50236.0 142.065506 7379.0 143.072922 308860.0 143.084412 13267.0 143.634537 7664.0 144.080597 13340216.0 144.528046 7862.0 145.064621 126965.0 146.059921 21545.0 146.096115 94703.0 147.103577 4741.0 148.075562 8233.0 148.11058 6403.0 149.059113 10120.0 149.095703 6436.0 150.090759 19260.0 151.075089 37932.0 152.106689 109331.0 154.085938 8481.0 155.059723 45875.0 155.072479 7444.0 156.080688 59626.0 157.088455 17853.0 158.096237 140034.0 160.075531 27945.0 162.091034 733140.0 163.07489 51466.0 164.106567 15285.0 166.08577 7353.0 166.122513 8605.0 167.071899 10290.0 168.080414 52299.0 169.088043 38421.0 170.096313 49306.0 174.091171 22710.0 177.090714 30127.0 178.086441 36394.0 180.081482 41209.0 180.10144 577341.0 181.087723 19347.0 182.096375 38730.0 184.112885 4970.0 192.101349 104124.0 193.086151 6951.0 194.096161 40502.0 194.117111 161025.0 195.103577 19296.0 196.110977 10006.0 198.007187 4800.0 198.112198 21824.0 204.080399 9271.0 205.086777 6655.0 206.096146 43045.0 206.117203 45523.0 207.103928 17660.0 208.111496 64536.0 209.119797 36605.0 210.090698 9521.0 210.112137 17017.0 212.127686 2086854.0 217.087555 7216.0 218.09581 22884.0 219.103836 24003.0 220.111603 65025.0 221.119507 25651.0 222.126953 17880.0 223.122955 4600.0 224.127594 449561.0 226.143524 17356.0 228.017029 5828.0 230.095779 17815.0 231.103973 44742.0 232.11116 41916.0 233.119736 22056.0 234.126877 51310.0 244.111847 6331.0 245.118896 20610.0 246.12738 62989.0 248.115112 7530.0 248.142731 99532.0 250.120605 5364.0 254.527206 5114.0 258.127289 7763.0 260.142639 94811.0 261.149963 4713.0 262.121277 21473.0 262.15152 5694.0 264.138031 8809.0 266.153198 8585.0 274.121704 8924.0 276.137878 29083.0 277.167603 4759.0 278.152893 18546.0 280.1315 27853.0 288.13681 27243.0 292.131592 5830.0 294.148651 57535.0 295.181 5586.0 305.165161 6918.0 306.148071 31391.0 308.16272 31212.0 310.140106 4339.0 312.157898 6261.0 320.164093 43532.0 323.17511 9793.0 324.158722 16536.0 326.174255 32616.0 337.191711 8342.0 338.173676 61917.0 353.476349 5450.0 355.200623 9080349.0 356.934387 5055.0 378.021057 5037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115759 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115759 SCANS=13325 56.464161 2151.0 59.71064 2368.0 156.081238 2470.0 170.457291 2483.0 173.137421 2372.0 176.798798 2417.0 176.929276 12835.0 194.940262 3846.0 197.749695 2402.0 216.92337 3104.0 262.926514 4688.0 343.52298 2199.0 353.187073 30144.0 381.824829 3713.0 399.15332 2759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115760 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115760 SCANS=13326 73.968033 2191.0 82.418541 2413.0 92.396927 2326.0 122.932877 2418.0 131.488113 2530.0 185.434998 2674.0 208.313187 15003.0 293.168427 3580.0 353.1875 24074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115761 PEPMASS=377.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115761 SCANS=13327 57.385071 2039.0 60.389629 2447.0 62.206059 2109.0 75.778954 2185.0 82.384613 2396.0 92.362373 2200.0 104.270187 2243.0 180.240005 2275.0 192.248535 2602.0 196.376663 2674.0 235.38443 2690.0 377.182861 233860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115762 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115762 SCANS=13328 54.94907 2406.0 69.034241 3183.0 73.953278 3094.0 78.002411 2216.0 82.397499 3545.0 103.687782 2561.0 130.067734 2819.0 133.437378 2439.0 138.607727 2621.0 142.066498 14390.0 148.956573 10052.0 156.082016 43165.0 157.970139 3359.0 169.077209 59985.0 178.087814 9017.0 183.093048 12421.0 216.922852 28124.0 216.943542 4215.0 221.108795 5783.0 226.888199 2566.0 236.107956 15041.0 250.467514 3565.0 256.915924 3847.0 260.107849 4231.0 264.138672 3549.0 265.135254 14949.0 275.156067 12192.0 277.170502 17019.0 284.909973 12279.0 291.150848 8910.0 293.165924 107951.0 293.336029 2516.0 303.150513 31568.0 321.160339 64179.0 336.61557 2578.0 353.187225 618474.0 469.902435 2292.0 541.6026 2558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115763 PEPMASS=709.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115763 SCANS=13329 53.800049 2938.0 54.847729 2698.0 82.398819 3156.0 83.675423 2904.0 98.756706 3094.0 136.21756 3820.0 144.080643 64993.0 212.127884 18174.0 215.250351 3140.0 355.200897 75320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115764 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=corynanthine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-DKJBZYCGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115764 SCANS=13330 52.668831 2166.0 52.671581 2162.0 65.484657 2116.0 65.932381 1956.0 69.034172 2774.0 69.581757 2379.0 92.399292 3126.0 142.065796 5092.0 156.081619 21842.0 169.076767 31535.0 178.086395 2651.0 181.11293 2649.0 183.092636 5209.0 209.945343 2606.0 214.748199 2902.0 216.922394 9059.0 236.107986 4328.0 260.108704 2369.0 267.021362 2435.0 275.157196 3004.0 277.170685 3980.0 293.164764 32967.0 303.149658 13791.0 310.194702 2374.0 321.159821 15914.0 353.18689 260518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115765 PEPMASS=422.264 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=spiramycin CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 INCHIAUX=ACTOXUHEUCPTEW-JMRHEKERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115765 SCANS=13331 59.049541 288559.0 59.06892 4565.0 61.02877 19129.0 67.054573 65025.0 68.04953 4172.0 69.033813 64138.0 69.070297 51749.0 70.065529 82620.0 71.012863 16535.0 71.049347 67646.0 71.073334 16419.0 72.044594 38505.0 72.08107 63521.0 73.052498 287346.0 73.065033 67067.0 74.055817 4547.0 74.060272 9427.0 79.054398 99389.0 81.033836 9981.0 81.069969 154025.0 82.065277 19667.0 83.049309 2632525.0 84.052589 67780.0 84.080917 240110.0 85.028511 93378.0 85.064934 22679.0 85.088921 8205.0 86.060226 70804.0 86.096519 34509.0 87.044151 579088.0 87.068008 8714.0 88.075783 2505425.0 89.023903 6185.0 89.078972 46084.0 91.054131 81330.0 93.069893 209072.0 94.072853 6450.0 95.049103 24009.0 95.085472 79248.0 96.080727 15148.0 97.064789 122856.0 98.059967 49631.0 98.096367 1097561.0 99.080383 75631.0 99.099586 31412.0 100.075638 317887.0 100.962639 4158.0 101.023483 22789.0 101.059624 2376595.0 101.083443 223797.0 102.062698 55711.0 102.091293 20966.0 105.069603 72779.0 107.085564 60486.0 109.0644 32092.0 109.101097 7106.0 110.095558 7160.0 111.04409 23265.0 112.075462 64853.0 113.083397 14733.0 114.091293 358071.0 115.038948 39163.0 115.099136 272290.0 116.07045 734690.0 116.107338 38694.0 117.070229 7213.0 118.627457 4874.0 119.085449 43520.0 121.100616 15445.0 123.080208 5634.0 124.111717 9266.0 126.091141 88147.0 127.07515 240014.0 127.098503 7725.0 128.061417 5839.0 128.07872 6159.0 128.10701 36871.0 129.06955 23879.0 130.086151 32872.0 131.085144 38174.0 132.101822 295166.0 133.049438 6985.0 133.06456 3802.0 133.101181 22302.0 136.185455 4862.0 137.094757 5092.0 138.090637 5145.0 139.038773 4872.0 140.107239 5418.0 141.069962 6149.0 142.122559 994034.0 143.084671 55649.0 143.126053 39414.0 144.08873 5131.0 144.101791 6920.0 145.085785 984069.0 146.088882 33008.0 147.080307 20169.0 151.038528 5594.0 155.084808 30195.0 156.101761 374850.0 157.1017 34853.0 158.105377 4017.0 158.117569 104211.0 159.080521 8894.0 159.116867 23226.0 160.132889 202717.0 161.095703 4870.0 161.134872 7574.0 169.049805 5662.0 169.100876 36693.0 171.080338 5344.0 171.117111 15868.0 173.09639 5608.0 174.112305 2798856.0 175.115616 106987.0 181.10022 18635.0 183.11618 20908.0 185.132431 24893.0 187.110916 4872.0 187.148361 5535.0 190.106873 6300.0 192.122803 116545.0 193.100784 6489.0 195.116211 8966.0 197.097214 5462.0 197.132034 24859.0 199.147781 15160.0 209.132599 6595.0 211.147598 27443.0 217.158447 15050.0 221.132477 17669.0 229.158066 4659.0 235.147354 6027.0 239.142548 17743.0 239.8992 4589.0 243.173721 25720.0 261.657074 37747.0 270.661011 24222.0 271.166809 6445.0 281.153473 24030.0 299.163361 41300.0 313.178955 8408.0 317.173309 14282.0 318.19104 26388.0 331.189453 29165.0 333.695221 17095.0 336.20105 142292.0 342.700012 21198.0 343.203583 4710.0 349.199188 32021.0 350.224396 181102.0 350.726074 21208.0 367.210083 4975.0 422.202179 6891.0 422.263245 75223.0 422.764404 9110.0 432.220856 5920.0 448.256012 4881.0 490.28006 28637.0 522.305359 269231.0 523.306213 45456.0 526.339539 5647.0 540.315735 940412.0 541.318481 133518.0 542.336853 9534.0 558.324829 41535.0 578.312866 8672.0 590.309204 6339.0 592.332092 17334.0 604.329712 4002.0 684.394897 8111.0 686.406738 18150.0 699.440918 85969.0 700.440979 20863.0 702.404358 131956.0 703.407715 28822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115766 PEPMASS=843.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=spiramycin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 INCHIAUX=ACTOXUHEUCPTEW-JMRHEKERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115766 SCANS=13332 59.049561 94682.0 66.726151 5382.0 67.054543 6041.0 68.049744 4430.0 69.033699 23469.0 70.065437 41679.0 71.049332 16887.0 71.073143 5252.0 72.04451 22908.0 72.080963 46260.0 73.052467 193682.0 73.064919 8912.0 79.05439 26688.0 81.069962 71231.0 82.065262 5695.0 83.049294 1240059.0 84.080872 101635.0 85.028526 84983.0 85.064934 20388.0 85.088799 5202.0 86.060173 30056.0 86.096642 10040.0 87.044159 155920.0 88.075768 883159.0 93.069946 5891.0 96.080704 4965.0 97.064713 51465.0 98.05983 11185.0 98.096352 458457.0 99.06826 4208.0 99.080177 36288.0 100.075607 100022.0 101.059547 514519.0 101.083282 54356.0 105.069603 6468.0 109.064751 20256.0 112.0756 24836.0 114.091293 118197.0 115.099037 76330.0 116.061119 8604.0 116.070427 212426.0 116.106644 8851.0 119.405746 4867.0 126.091187 23960.0 127.075218 154256.0 130.085861 10078.0 131.084885 5034.0 132.101685 91112.0 136.177231 5092.0 142.122498 754220.0 145.085709 336011.0 145.098816 8792.0 156.101791 112272.0 158.118256 7771.0 160.133026 33799.0 172.096832 18866.0 174.112259 1668561.0 211.146942 4735.0 217.158264 4869.0 232.153534 9193.0 240.444534 4866.0 268.39682 4907.0 276.178955 34037.0 299.165619 17941.0 317.175171 5183.0 318.190277 177115.0 318.230469 8442.0 331.190765 7592.0 349.197296 31465.0 395.600128 4736.0 436.726318 4898.0 522.304993 59344.0 526.333496 34149.0 540.31604 370350.0 666.382202 22549.0 684.393677 114588.0 693.350586 4935.0 699.441101 140079.0 843.520081 1120054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115767 PEPMASS=887.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=spiramycin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 INCHIAUX=ACTOXUHEUCPTEW-JMRHEKERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115767 SCANS=13333 71.013412 169929.0 73.029114 110567.0 83.049927 4101.0 85.029388 4480.0 99.047218 3678.0 104.280006 4376.0 117.055389 114048.0 127.039818 7528.0 152.383728 4218.0 154.086411 3957.0 157.960449 4336.0 161.08139 85415.0 172.097595 8987.0 192.049759 3903.0 195.137131 3729.0 213.139435 4556.0 274.552765 3711.0 315.157959 6293.0 353.791565 3813.0 474.287445 5633.0 488.30365 32170.0 567.960327 3871.0 823.48999 8107.0 841.495544 5404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115768 PEPMASS=877.483 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=spiramycin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26?,27?,28?,29+,30?,31-,32+,34?,35?,36?,37?,38?,39+,40+,41?,42?,43?/m1/s1 INCHIAUX=ACTOXUHEUCPTEW-JMRHEKERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115768 SCANS=13334 66.253357 3845.0 70.371681 3164.0 77.748047 3166.0 92.371117 4327.0 104.281738 3780.0 136.204559 3853.0 215.188965 3779.0 296.51416 3908.0 471.225494 3573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115769 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115769 SCANS=13335 51.023449 4388.0 61.09742 4719.0 65.038986 40388.0 66.046768 7783.0 67.054604 22675.0 68.997437 5120.0 77.038879 8145.0 78.046806 6601.0 79.054459 78257.0 81.033913 34036.0 81.070183 22948.0 83.012787 4771.0 83.049156 4574.0 84.959839 4086.0 91.054352 528145.0 92.025818 23710.0 94.041107 30938.0 95.049232 67345.0 96.057083 125685.0 103.054657 5333.0 105.033447 28173.0 105.069801 18455.0 107.012917 5581.0 107.049149 82495.0 108.057083 38254.0 109.028511 39560.0 109.064713 167994.0 111.043938 28213.0 119.049118 1291015.0 120.020958 6357.0 120.056557 7953.0 121.028709 9881.0 122.036217 99881.0 123.044083 75476.0 124.052856 29022.0 125.059647 39129.0 135.044037 181504.0 135.05542 7565.0 137.022964 111932.0 137.034058 5801.0 137.05957 206182.0 139.075302 82036.0 147.043961 1972664.0 150.030746 61936.0 151.038666 165403.0 152.046707 1641249.0 155.033737 238345.0 155.044708 7031.0 155.070084 52976.0 163.039001 113706.0 165.054443 309440.0 165.089951 6147.0 167.069931 67028.0 168.041824 34861.0 169.049469 66184.0 179.418228 6315.0 180.041565 2524857.0 181.050171 17581.0 193.086334 9418.0 194.362427 29637.0 195.065094 15405280.0 195.7715 29303.0 197.044891 4889.0 198.051941 744062.0 273.109344 42910.0 297.111359 10491.0 299.09021 29565.0 300.100677 7320.0 313.679932 6517.0 315.122131 6318568.0 316.575073 5915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115770 PEPMASS=313.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115770 SCANS=13336 54.257252 2598.0 62.891178 2825.0 65.002823 12159.0 65.45414 2942.0 69.455406 2283.0 82.411781 2682.0 92.392036 3383.0 92.995796 3601.0 93.03447 3709.0 95.013741 28020.0 97.029343 5692.0 102.158241 3207.0 107.013847 3533.0 108.021561 32682.0 109.029381 21795.0 116.026581 15206.0 117.0345 118121.0 119.050293 40077.0 121.029427 21406.0 123.00843 5511.0 124.016647 44190.0 131.05014 6349.0 132.020874 3177.0 132.058212 29973.0 133.029449 4464.0 133.06572 39131.0 134.037994 3503.0 136.016678 5781.0 137.024612 25874.0 137.060654 5956.0 138.032211 60273.0 139.039978 110938.0 140.763824 3043.0 145.016113 4647.0 145.029327 139584.0 147.045288 2880.0 147.065933 2548.0 148.010086 11367.0 149.023895 35555.0 151.004166 4468.0 151.039932 5256.0 153.055389 6695.0 158.00296 3698.0 158.037292 15045.0 159.044678 20022.0 163.040146 4565.0 164.01178 39205.0 165.019455 63410.0 166.026657 19826.0 169.06572 2718.0 176.961105 3863.0 177.002014 3072.0 177.019196 69586.0 179.035034 59527.0 180.058121 3559.0 181.066391 3952.0 191.0354 39983.0 195.045563 13739.0 196.001953 23608.0 196.053391 5357.0 207.046997 3604.0 209.061325 3570.0 211.040863 4493.0 212.047302 18006.0 215.072311 4754.0 221.06073 3656.0 223.040146 26884.0 224.047943 25442.0 225.05603 3710.0 227.071335 16766.0 236.048416 4481.0 237.056137 48987.0 238.063797 14094.0 239.035019 63330.0 239.064285 3984.0 240.042618 61086.0 242.985489 3762.0 249.054779 5409.0 251.036285 10826.0 251.071594 15582.0 252.042877 257533.0 253.051224 6821.0 255.066254 84814.0 255.093918 5345.0 257.081757 31699.0 264.042389 4177.0 265.050415 15223.0 266.058075 100909.0 267.039642 4022.0 267.066254 247645.0 268.03772 425312.0 268.983093 2923.0 279.06778 10769.0 280.072876 4509.0 281.081757 140436.0 282.053955 29625.0 283.061218 262132.0 292.983368 17893.0 297.075043 20591.0 298.08429 39812.0 313.108185 1752065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115771 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115771 SCANS=13337 65.94735 2609.0 82.400833 2716.0 82.52256 2615.0 84.95974 12977.0 92.379547 2843.0 126.574371 2334.0 188.214355 2401.0 219.538162 2410.0 266.087097 2835.0 329.23996 2727.0 337.104126 1469175.0 355.114502 3878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115772 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115772 SCANS=13338 50.460838 2472.0 56.965271 27509.0 61.033192 2494.0 72.347748 2594.0 75.182999 2238.0 86.441643 2357.0 111.440666 2687.0 118.638748 3066.0 137.023361 5347.0 157.952866 2640.0 170.996475 5041.0 183.950027 2268.0 203.0 4327.0 204.004715 3847.0 221.010773 12124.0 222.015259 13440.0 239.02327 2811.0 239.068985 4700.0 240.070282 3878.0 288.02417 2522.0 296.030762 15786.0 312.027527 3495.0 313.036896 11676.0 314.002167 4226.0 314.040802 55187.0 331.046875 9105.0 332.051971 50748.0 336.944427 13780.0 337.104004 1025359.0 337.230072 37700.0 350.062103 2681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115773 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115773 SCANS=13339 52.79636 2390.0 54.59539 2310.0 55.625389 2803.0 56.96526 30958.0 61.01125 3661.0 63.99828 4739.0 73.942703 4015.0 78.977989 2741.0 79.021507 124349.0 79.054619 3558.0 81.033791 18461.0 87.64119 2259.0 91.054329 32068.0 95.049294 3430.0 107.049232 11502.0 109.064888 13903.0 114.702278 2574.0 119.049118 100048.0 122.036057 4247.0 123.04406 3919.0 135.044098 12078.0 137.0233 200647.0 137.059662 18286.0 138.027481 6044.0 139.074554 4302.0 141.202774 2816.0 147.043976 245208.0 150.031448 3003.0 151.039291 11353.0 152.046753 89887.0 152.987473 3786.0 155.034653 5913.0 163.039185 20063.0 165.054611 14635.0 167.070465 5808.0 170.996536 4934.0 180.041565 168390.0 183.079376 3690.0 191.018066 2894.0 195.06517 2002535.0 198.052002 58990.0 198.990646 4171.0 203.001419 10512.0 215.070007 3075.0 218.998672 3024.0 221.012405 27959.0 222.012207 3041.0 226.325104 2867.0 229.033112 3989.0 237.008026 20010.0 237.05426 3432.0 239.06987 176496.0 240.073074 11557.0 245.015488 5471.0 255.017624 4449.0 257.080414 23894.0 258.084259 3095.0 263.024384 3421.0 269.049805 3072.0 273.925293 3997.0 295.027405 32512.0 311.023376 3481.0 313.037903 80576.0 314.044067 4557.0 315.12207 910372.0 329.03244 4049.0 331.047516 69176.0 332.049011 3198.0 373.041595 22938.0 391.05188 3646.0 515.081543 3189.0 533.087341 5021.0 601.749634 3439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115774 PEPMASS=313.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',4',6'-trimethoxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1 INCHI=InChI=1S/C18H18O5/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)9-6-12-4-7-13(19)8-5-12/h4-11,19H,1-3H3/b9-6+ INCHIAUX=ZWNLSRDFHQCTQW-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115774 SCANS=13340 56.15205 2099.0 66.099739 2321.0 66.739548 2055.0 69.033997 2785.0 79.790466 2564.0 81.03421 2494.0 92.376488 2884.0 93.034531 15767.0 95.013458 9879.0 103.7957 2606.0 107.013962 3436.0 108.021599 45529.0 109.02948 123457.0 117.034416 20392.0 119.050102 55397.0 123.008583 9307.0 125.024719 5577.0 130.583984 2446.0 132.057404 3274.0 135.008194 9088.0 136.21109 2767.0 138.031982 3278.0 139.039993 19393.0 145.029236 24238.0 146.625656 2378.0 146.960556 3643.0 149.024307 10736.0 154.722198 2251.0 159.046143 3215.0 161.024216 16202.0 164.011017 2298.0 165.019272 9197.0 166.027161 4413.0 174.95639 3180.0 177.019608 13055.0 179.034927 10505.0 187.281067 2359.0 191.034698 3236.0 192.339005 2273.0 198.444122 2272.0 237.056259 5425.0 239.036209 2975.0 240.04425 4791.0 249.237457 2567.0 252.043594 31094.0 255.066177 129609.0 266.058685 15167.0 267.066895 44095.0 268.037323 51882.0 277.048187 81105.0 281.081238 21957.0 283.061096 49200.0 297.07428 2590.0 298.085388 5389.0 312.910248 3891.0 312.984497 7273.0 313.03891 16856.0 313.108337 272570.0 313.143646 9479.0 460.48584 2557.0 529.532654 2372.0 646.36615 2666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115775 PEPMASS=364.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-chloro-4-methylphenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(C)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C19H22ClNO4/c1-12-5-6-14(11-15(12)20)21-8-7-16(22)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-6,9-11,21H,7-8H2,1-4H3 INCHIAUX=IKEVFVHDAKORLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115775 SCANS=13341 58.48035 2208.0 65.039032 10749.0 67.253479 2799.0 80.948242 3133.0 89.038979 2767.0 91.054466 38411.0 92.386726 2874.0 104.291267 2502.0 109.064697 3716.0 115.820702 2495.0 118.065132 33683.0 119.073013 44517.0 125.015137 19940.0 126.022873 32411.0 127.0308 15917.0 136.225677 2749.0 154.041809 1915669.0 154.061722 71538.0 157.50177 2664.0 169.0858 45926.0 211.096375 118343.0 211.118713 5288.0 243.427673 3127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115776 PEPMASS=398.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-chloro-4-methylphenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(C)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C19H22ClNO4/c1-12-5-6-14(11-15(12)20)21-8-7-16(22)13-9-17(23-2)19(25-4)18(10-13)24-3/h5-6,9-11,21H,7-8H2,1-4H3 INCHIAUX=IKEVFVHDAKORLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115776 SCANS=13342 52.090359 2063.0 70.276787 2588.0 74.994217 2150.0 82.423973 3450.0 90.114029 2302.0 91.605957 3181.0 92.403748 2214.0 98.255188 2222.0 116.943932 2047.0 118.683327 2111.0 227.734192 2861.0 259.343201 2337.0 397.980835 2460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115777 PEPMASS=280.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-benzylhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(Cc3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C18H17NO2/c1-11-8-12(2)16-15(9-11)19-18(21)14(17(16)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21) INCHIAUX=RIPOTLUKUNMXRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115777 SCANS=13343 55.018311 145750.0 65.03904 3953.0 82.421654 3041.0 84.456688 3210.0 91.054329 168015.0 92.403061 3481.0 92.8871 3154.0 95.891357 3795.0 105.069992 18094.0 120.080704 83891.0 120.089928 5501.0 123.080254 12575.0 128.078934 3402.0 129.06958 58883.0 131.073029 18081.0 131.083694 3233.0 134.096054 26924.0 141.070007 5470.0 146.05986 3243.0 146.096283 38539.0 148.075485 259411.0 149.06015 3621.0 156.080612 215927.0 158.060287 3991.0 158.095627 3225.0 159.067383 57467.0 160.075302 38743.0 169.052231 18743.0 174.091217 921427.0 184.075455 200562.0 187.062485 6965.0 200.070129 11590.0 201.342484 3421.0 202.086029 4777414.0 247.09877 5237.0 248.491058 3310.0 262.122009 22497.0 280.132782 2929846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115778 PEPMASS=278.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-benzylhydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(Cc3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C18H17NO2/c1-11-8-12(2)16-15(9-11)19-18(21)14(17(16)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21) INCHIAUX=RIPOTLUKUNMXRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115778 SCANS=13344 55.18932 2969.0 59.09145 2607.0 70.22905 2496.0 76.508629 2509.0 82.445374 2494.0 104.346092 2533.0 116.81353 2536.0 119.05027 4447.0 120.081902 13003.0 131.05011 5823.0 143.492233 2680.0 146.061462 14925.0 158.060471 5392.0 159.068863 597527.0 172.076721 88501.0 186.822311 2904.0 187.063736 105647.0 200.071487 54863.0 219.10675 2883.0 232.113007 4180.0 233.120682 15820.0 234.128494 145680.0 248.107651 5456.0 260.108124 12007.0 263.093903 3539.0 276.102661 3641.0 277.109833 3131.0 278.118347 2600843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115779 PEPMASS=302.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-5,7-dimethyl-3-benzylhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(O)c(Cc3ccccc3)c(O)nc2c1 INCHI=InChI=1S/C18H17NO2/c1-11-8-12(2)16-15(9-11)19-18(21)14(17(16)20)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,19,20,21) INCHIAUX=RIPOTLUKUNMXRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115779 SCANS=13345 55.326641 2978.0 77.209999 2915.0 84.046944 2805.0 92.401932 2317.0 97.911598 2270.0 278.418793 3283.0 300.756104 3134.0 302.114563 2931719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115780 PEPMASS=215.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Harmaline///harmaline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c([nH]c2c1)C(C)=NCC3 INCHI=InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 INCHIAUX=RERZNCLIYCABFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115780 SCANS=13346 51.84903 16367.0 51.851269 12673.0 56.05011 9724.0 59.52536 6854.0 64.403717 6219.0 68.049797 2876234.0 69.565628 7081.0 84.959976 15175.0 91.054169 32361.0 115.054497 19715.0 117.070343 13553.0 130.065948 35525.0 131.072678 283467.0 133.05275 10460.0 142.065338 66674.0 143.060486 17167.0 143.072952 365398.0 144.08075 49319.0 145.065475 14373.0 146.094879 29498.0 147.06839 24540.0 147.078201 60432.0 148.076736 65278.0 154.065292 40590.0 155.072983 278633.0 157.051743 19737.0 157.07608 34274.0 158.061066 13678.0 159.067627 1299791.0 160.075317 100700.0 166.064346 13487.0 167.07251 399096.0 168.081314 9946.0 169.074188 12416.0 171.066559 15696.0 171.092133 141977.0 172.075562 596444.0 172.099289 3807290.0 173.082962 115537.0 174.091156 15036431.0 183.067795 783203.0 183.091385 30809.0 184.076706 12030.0 184.099121 74926.0 185.070465 538206.0 185.109299 13550.0 186.090683 183293.0 187.103607 9519.0 187.12265 41458.0 188.10701 182127.0 197.083282 46035.0 198.091141 2464691.0 199.086441 366046.0 200.094131 16050032.0 213.100143 60948.0 214.109344 38117.0 214.290222 26601.0 215.117599 53505284.0 215.949066 18097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115781 PEPMASS=215.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Harmaline///harmaline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c([nH]c2c1)C(C)=NCC3 INCHI=InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 INCHIAUX=RERZNCLIYCABFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115781 SCANS=13347 56.050419 3978.0 60.507408 3578.0 67.371613 3160.0 68.049843 752664.0 73.969093 3641.0 74.096741 15070.0 84.959839 19572.0 91.05423 4685.0 115.054543 4288.0 116.050613 3685.0 130.065292 4115.0 131.0728 79623.0 142.065369 28123.0 143.073013 103018.0 144.05719 3631.0 144.080582 15718.0 145.065323 7402.0 146.096268 6564.0 147.068878 4684.0 147.080383 17667.0 148.076019 15442.0 154.065247 6387.0 155.072937 86013.0 157.076309 8778.0 158.060471 5840.0 159.067642 359573.0 160.075897 23914.0 167.072601 101975.0 171.091995 42692.0 172.075714 163799.0 172.099289 1016981.0 173.083084 37444.0 174.091217 3934140.0 176.93869 7724.0 183.067642 215347.0 183.087219 7418.0 184.099136 25404.0 185.070526 126189.0 186.090714 46786.0 188.107056 53708.0 197.084183 14546.0 198.091125 670953.0 199.086349 104785.0 200.094193 4205026.0 213.100861 8863.0 214.305542 17151.0 215.117661 13342721.0 215.934799 14362.0 215.957733 5558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115782 PEPMASS=213.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Harmaline///harmaline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c([nH]c2c1)C(C)=NCC3 INCHI=InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 INCHIAUX=RERZNCLIYCABFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115782 SCANS=13348 50.59708 2016.0 67.173424 1946.0 67.579582 1913.0 73.910637 2104.0 89.64679 2001.0 101.80825 2243.0 127.43338 2314.0 138.187332 2173.0 139.975143 2116.0 140.585648 2409.0 154.587906 2476.0 171.416351 1941.0 197.071976 72783.0 198.079849 203424.0 208.672791 12128.0 213.102936 54273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115783 PEPMASS=259.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=Cc1ccc(OCC(=O)OC)c(OC)c1 INCHI=InChI=1S/C13H16O4/c1-4-5-10-6-7-11(12(8-10)15-2)17-9-13(14)16-3/h4-8H,9H2,1-3H3/b5-4+ INCHIAUX=ADQWZZPCGOXVIC-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115783 SCANS=13349 92.394493 35317.0 112.495216 36611.0 118.670883 48771.0 128.078629 38664.0 130.245255 36443.0 145.502228 41687.0 165.146317 40011.0 171.041367 155137.0 186.064789 5442109.0 212.40361 45554.0 228.075089 425396.0 229.083603 81287.0 244.070404 84589.0 249.36824 39239.0 259.093628 33502854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115784 PEPMASS=237.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=Cc1ccc(OCC(=O)OC)c(OC)c1 INCHI=InChI=1S/C13H16O4/c1-4-5-10-6-7-11(12(8-10)15-2)17-9-13(14)16-3/h4-8H,9H2,1-3H3/b5-4+ INCHIAUX=ADQWZZPCGOXVIC-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115784 SCANS=13350 55.934872 9036.0 61.549191 2102.0 70.139832 2333.0 73.556778 2018.0 73.960991 3028.0 75.755653 2263.0 76.927811 2568.0 77.03923 2207.0 78.046677 4064.0 79.054207 3372.0 86.988197 2114.0 91.054291 55221.0 93.070129 4320.0 103.054161 5235.0 104.061951 131561.0 107.049278 6100.0 109.064819 4334.0 115.054092 46021.0 117.06076 3869.0 117.069733 92930.0 119.04908 10629.0 119.08548 8762.0 121.055069 5156.0 121.064682 112240.0 121.074493 5127.0 121.59742 2429.0 122.036179 3523.0 131.04895 91531.0 132.056854 152756.0 133.064606 13169.0 134.072388 12960.0 135.043945 5441.0 137.059464 61940.0 145.064484 41092.0 147.07959 4251.0 149.059296 2946.0 149.095749 16017.0 159.589737 2486.0 161.059555 61314.0 162.067307 1448942.0 163.074875 2437.0 164.083252 9265.0 165.090775 274950.0 177.090714 217226.0 183.912399 3802.0 195.101334 185252.0 205.084763 9789.0 213.921875 9868.0 236.936935 4397.0 237.110397 22258.0 237.185257 2370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115785 PEPMASS=318.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-10-21(24)22-19-14-11-17(12-15-19)13-16-20(23)18-8-6-4-7-9-18/h2-16H,1H3,(H,22,24)/b3-2+,10-5+,16-13+ INCHIAUX=VMYYUKHYQVDNMP-SVNBUDAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115785 SCANS=13351 50.01569 101736.0 53.002869 120249.0 53.039188 71365.0 55.018311 296112.0 65.039032 13151368.0 66.541367 64133.0 67.016579 107999.0 67.054657 118235360.0 67.094643 82601.0 69.070259 1687063.0 77.039101 304213.0 79.054466 275278.0 81.033684 278090.0 91.054497 447327.0 93.057297 377241.0 94.0653 1575341.0 95.049263 89394872.0 103.05426 928855.0 105.033531 53103560.0 106.06514 115296.0 107.049187 147201.0 118.065086 3286678.0 119.048973 332598.0 122.060127 309147.0 128.049347 122058.0 130.066055 66852.0 131.03801 131610.0 131.049194 3823663.0 131.084732 129540.0 135.077957 60178.0 144.044006 152846.0 146.060028 12443615.0 147.043701 729916.0 153.068985 75203.0 156.080505 934146.0 165.069748 345910.0 167.085693 1259921.0 170.059082 118464.0 170.096359 296068.0 172.039078 146710.0 177.069351 374843.0 178.077438 600469.0 179.08577 865276.0 180.080597 627864.0 181.064636 153497.0 181.088577 108888.0 182.09523 80054.0 184.074387 78816.0 184.111923 94024.0 188.106995 330557.0 193.088959 508473.0 194.096283 2567665.0 195.080017 760477.0 196.112244 922113.0 198.090408 242963.0 204.080536 940589.0 206.096344 6732869.0 207.080399 568524.0 208.036331 309048.0 209.083054 348596.0 222.091278 1504873.0 223.099655 130261.0 224.106812 25235684.0 225.090912 835326.0 232.075455 133711.0 234.091705 93433.0 240.101608 407147.0 243.104202 119943.0 246.091736 95004.0 250.085968 1283808.0 250.120941 241084.0 260.107147 341560.0 262.087036 65502.0 262.121979 73687.0 272.142975 95120.0 276.10144 441394.0 276.138611 511375.0 290.153839 352619.0 300.139008 522115.0 318.148376 131166888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115786 PEPMASS=340.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-10-21(24)22-19-14-11-17(12-15-19)13-16-20(23)18-8-6-4-7-9-18/h2-16H,1H3,(H,22,24)/b3-2+,10-5+,16-13+ INCHIAUX=VMYYUKHYQVDNMP-SVNBUDAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115786 SCANS=13352 50.015839 2192.0 58.065639 6367.0 82.391144 2437.0 92.367531 2513.0 104.056839 2366.0 340.130371 2527818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115787 PEPMASS=316.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-10-21(24)22-19-14-11-17(12-15-19)13-16-20(23)18-8-6-4-7-9-18/h2-16H,1H3,(H,22,24)/b3-2+,10-5+,16-13+ INCHIAUX=VMYYUKHYQVDNMP-SVNBUDAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115787 SCANS=13353 65.039253 261248.0 67.054947 32279.0 73.957092 22610.0 73.96138 22735.0 87.206543 22256.0 92.050453 5056039.0 93.034523 264999.0 116.050392 247538.0 118.664513 33082.0 119.049988 28547.0 136.217316 24654.0 144.045517 1053034.0 147.045013 45484.0 156.753128 31572.0 157.988876 24541.0 176.607666 22843.0 179.074234 132065.0 180.057678 24611.0 181.06633 84768.0 192.081909 184110.0 194.097473 209756.0 203.073471 107115.0 204.08165 319754.0 206.074844 52996.0 207.068726 47606.0 220.076996 296376.0 221.084625 146509.0 222.092514 49745512.0 223.076447 851001.0 237.079437 309698.0 243.443802 23559.0 246.092682 484977.0 248.071899 127642.0 249.077957 78701.0 254.971588 27674.0 261.079224 48278.0 272.105682 30736.0 273.129974 34559.0 274.087585 94216.0 274.123596 39410.0 281.07196 52253.0 287.094299 24850.0 314.118713 29329.0 315.412659 25002.0 316.134155 62641652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115788 PEPMASS=352.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-10-21(24)22-19-14-11-17(12-15-19)13-16-20(23)18-8-6-4-7-9-18/h2-16H,1H3,(H,22,24)/b3-2+,10-5+,16-13+ INCHIAUX=VMYYUKHYQVDNMP-SVNBUDAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115788 SCANS=13354 63.938431 2287.0 71.100998 2024.0 73.95549 2170.0 77.844917 2597.0 100.618782 2445.0 105.850342 2737.0 115.959671 2266.0 118.658997 2981.0 124.379883 2461.0 136.216064 2902.0 149.443237 2175.0 209.814346 5005.0 222.092285 80243.0 277.438354 2442.0 316.133972 110306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115789 PEPMASS=352.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RETRORSINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115789 SCANS=13355 50.015511 4947.0 51.023369 4804.0 53.03904 7811.0 55.018372 24380.0 55.054649 95001.0 56.049919 65520.0 57.033939 26751.0 59.049561 19367.0 65.038887 122525.0 66.735962 4829.0 67.041977 75976.0 67.054573 890696.0 68.049797 459307.0 68.0541 7072.0 69.033752 46425.0 69.057571 36383.0 69.07016 65355.0 70.0653 37084.0 70.208344 5114.0 71.049461 54638.0 72.044571 4715.0 73.948967 4152.0 74.934464 4162.0 77.038857 22331.0 78.034187 6870.0 79.021507 8293.0 79.054443 497133.0 80.049667 730970.0 81.03373 107670.0 81.057617 132785.0 81.070053 478941.0 82.0653 422115.0 83.049309 107999.0 83.073112 10946.0 83.085442 33957.0 84.044487 75411.0 84.080917 27223.0 85.052322 15748.0 85.06488 6778.0 86.060204 51415.0 91.054268 848365.0 92.049461 96038.0 92.372993 4794.0 93.057358 82379.0 93.069908 1023503.0 94.06514 2611313.0 95.04911 119496.0 95.072929 82396.0 95.085487 715185.0 95.846359 4139.0 96.044418 90385.0 96.080727 1075848.0 97.064636 18001.0 99.043922 83430.0 103.05407 507458.0 104.050133 4490.0 105.044617 18444.0 105.057549 82940.0 105.069733 294954.0 106.064987 102586.0 107.049263 9114.0 107.072823 115534.0 107.085312 127453.0 108.057297 14489.0 108.080597 558968.0 109.05191 8174.0 109.064667 168093.0 109.088516 55215.0 109.101181 9225.0 110.059959 181719.0 110.096298 359878.0 111.043747 60090.0 111.067253 9124.0 111.080147 78249.0 112.075432 31188.0 117.057114 16963.0 117.069397 17485.0 118.064957 409825.0 119.072823 92096.0 119.085297 20540.0 120.080658 3404899.0 121.06472 122835.0 121.088364 137437.0 121.099327 8258.0 121.101357 7177.0 122.096237 652370.0 123.080238 631805.0 124.075783 18381.0 125.059196 20331.0 125.085136 5393.0 125.095947 62506.0 126.091118 8223.0 127.075508 41582.0 129.06926 6417.0 131.085953 7989.0 132.080643 16770.0 133.064636 29509.0 134.09613 25984.0 135.080215 19969.0 136.075623 88182.0 136.19809 5863.0 137.059494 37579.0 137.083649 7732.0 137.095657 18894.0 138.091232 2428732.0 139.075302 106127.0 139.099258 18525.0 140.106781 155120.0 141.091187 33655.0 144.080292 4883.0 145.100845 7646.0 146.095963 27792.0 148.075653 16251.0 148.111908 23044.0 150.090683 6199.0 151.075211 437430.0 153.091339 6922.0 154.086426 23482.0 156.102051 139059.0 158.096344 10773.0 159.104584 8380.0 160.07579 10607.0 160.111267 8787.0 162.091827 5989.0 167.069 5947.0 168.926544 6372.0 169.085709 177079.0 172.111572 17107.0 174.127869 7408.0 176.106735 7928.0 176.142822 5407.0 182.079758 6348.0 186.935547 10148.0 188.105759 5457.0 190.121094 6331.0 202.122238 6979.0 204.101059 8100.0 206.118073 17553.0 220.132889 345556.0 221.140167 8406.0 230.154037 5870.0 232.13382 7037.0 236.127655 36909.0 238.143021 6763.0 240.139908 4857.0 248.163971 60671.0 254.138062 10874.0 258.14856 21597.0 260.164429 19304.0 262.14502 9365.0 273.925201 29027.0 276.158783 296271.0 278.174042 5654.0 292.157715 6967.0 304.153748 18185.0 306.168121 25617.0 308.184326 22821.0 322.163635 103065.0 324.179779 1069440.0 350.470795 7249.0 352.174744 15224429.0 353.889709 7493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115790 PEPMASS=352.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RETRORSINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115790 SCANS=13356 50.68362 2886.0 51.02351 3192.0 53.039089 47060.0 55.05471 20157.0 56.049919 18097.0 57.033932 3880.0 65.039093 25051.0 67.041946 16217.0 67.054626 182514.0 68.046028 6048.0 68.049873 101564.0 69.033821 7109.0 69.057648 3150.0 69.070297 6196.0 70.065308 6463.0 71.049522 5662.0 79.054512 100209.0 80.044617 6421.0 80.049759 154904.0 81.033737 18015.0 81.057777 21283.0 81.070183 83188.0 82.060387 5266.0 82.065392 82046.0 83.049347 21275.0 83.085381 4291.0 84.044411 14382.0 86.060188 5626.0 88.460564 3047.0 91.048149 6207.0 91.054352 178432.0 92.049568 19682.0 93.036301 3454.0 93.057373 14196.0 93.070007 207550.0 94.065247 474348.0 95.049263 30385.0 95.072769 12711.0 95.085632 145225.0 95.442574 2826.0 96.044243 15241.0 96.080856 216811.0 99.043961 15818.0 103.054199 100703.0 104.292183 3535.0 105.057182 15809.0 105.069763 52193.0 106.065132 21588.0 107.072777 20013.0 107.08548 13684.0 108.080719 101307.0 109.064819 31530.0 110.060066 30775.0 110.096443 79693.0 111.043747 11992.0 111.080421 17309.0 112.075661 4157.0 118.065033 86008.0 118.660767 4041.0 119.073242 10940.0 119.084663 4386.0 120.080772 682778.0 121.004448 3112.0 121.064934 23841.0 121.088577 31953.0 122.096397 126339.0 123.080322 129358.0 125.058968 4607.0 125.096031 7409.0 127.075287 6397.0 128.572525 3406.0 133.064667 4719.0 134.096176 6790.0 135.080215 4258.0 136.075256 12768.0 137.060135 2837.0 137.083618 3857.0 138.091354 426310.0 139.074966 18336.0 140.106827 27386.0 141.090958 4857.0 146.096939 3494.0 151.075378 86912.0 154.085785 3351.0 156.101532 26274.0 158.005219 3859.0 159.736984 2901.0 169.085724 33568.0 176.10553 3111.0 220.133072 60467.0 225.885086 3057.0 236.128342 7287.0 248.163925 15025.0 276.158569 57089.0 290.176147 3924.0 304.153229 3604.0 322.161987 25364.0 324.180145 187552.0 352.174988 2975300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115791 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RETRORSINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115791 SCANS=13357 61.011162 4763.0 79.054573 4798.0 80.049782 4799.0 82.309143 2443.0 91.053947 4652.0 92.366249 3009.0 93.069939 14667.0 94.064987 10248.0 103.054222 6211.0 105.057564 5005.0 112.984932 2790.0 118.065147 3818.0 120.080704 622006.0 138.091003 3158.0 157.136139 2978.0 188.108612 2458.0 212.17569 3533.0 237.072189 26658.0 255.083237 44101.0 295.955597 13582.0 314.876099 2738.0 330.167419 4304.0 348.807983 2657.0 374.156769 1367876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115792 PEPMASS=374.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RETRORSINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 INCHI=InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3/b12-3-/t11-,14-,15-,18-/m1/s1 INCHIAUX=BCJMNZRQJAVDLD-CQRYIUNCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115792 SCANS=13358 54.899239 2743.0 61.47813 2517.0 63.038811 2599.0 70.64254 2801.0 80.04966 3957.0 91.054237 3792.0 93.069992 10811.0 94.065079 5336.0 95.623627 2660.0 98.868828 2668.0 103.054176 5866.0 104.286186 2601.0 118.064796 2665.0 118.658669 4422.0 120.080788 516230.0 141.138672 2500.0 168.11203 2444.0 180.289246 2531.0 185.632355 2579.0 209.075012 3121.0 212.060013 2984.0 227.639008 2704.0 236.601349 2632.0 237.074326 23607.0 255.083466 37144.0 374.156952 996348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115793 PEPMASS=371.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 INCHI=InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+ INCHIAUX=BYNBJNABVGIMKZ-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115793 SCANS=13359 53.038929 5101.0 54.444839 4021.0 55.018291 4797.0 60.138988 4206.0 65.038902 21538.0 66.046883 5083.0 67.082352 3398.0 74.673752 3657.0 75.044189 3804.0 78.046761 72113.0 79.01812 4236.0 79.054527 65285.0 81.033798 6282.0 89.038696 14045.0 91.054359 60306.0 92.39016 3704.0 93.03344 7795.0 95.048988 8308.0 102.04631 6150.0 103.054161 33444.0 104.061821 22330.0 105.033493 72528.0 105.069939 170938.0 106.033974 5529.0 106.041397 107590.0 107.049187 120327.0 109.028442 8773.0 109.064323 5092.0 110.035667 4528.0 111.0438 6148.0 115.054077 16700.0 118.041351 59660.0 119.01268 46466.0 119.04908 31189.0 120.020737 8172.0 120.873322 3568.0 121.028252 21149.0 121.064629 14941.0 123.044083 37402.0 124.05191 56570.0 125.059303 7564.0 129.032852 4096.0 130.040741 6199.0 131.04895 69130.0 132.057068 78991.0 133.028107 16947.0 133.064819 23056.0 134.03624 169566.0 135.044128 56900.0 136.015808 59575.0 137.059067 6865.0 138.031418 4586.0 139.039322 36412.0 139.075073 27658.0 141.069336 3972.0 142.305328 4803.0 145.028519 79661.0 146.036194 17920.0 147.044327 54979.0 148.052002 35317.0 149.023651 6824.0 149.05957 17466.0 150.030975 9616.0 151.038956 103797.0 152.032883 8660.0 152.04689 169253.0 152.061829 15823.0 153.06987 6662.0 154.062683 4541.0 158.036362 5279.0 159.04422 49980.0 160.051727 61829.0 161.023132 7310.0 161.05986 56180.0 162.031113 42695.0 162.067154 16887.0 163.03894 409180.0 165.018311 125656.0 165.054459 22600.0 165.069855 48723.0 166.07782 21427.0 167.034531 12772.0 167.070282 432391.0 167.084427 21659.0 168.056992 5000.0 169.064346 4014.0 173.023071 67866.0 175.038879 8665.0 176.046631 6976.0 177.054504 143594.0 177.069901 8010.0 178.062408 350077.0 178.077332 23082.0 179.033829 690830.0 179.084641 26124.0 180.056625 4601.0 181.048981 8246.0 181.064682 39983.0 182.072891 32803.0 183.079819 6553.0 187.039078 6147.0 189.054535 146476.0 191.033798 14661.0 192.056671 7174.0 193.064316 23167.0 193.083618 6709.0 194.072708 24776.0 195.04425 14673.0 195.080658 50027.0 196.036041 8080.0 197.060379 35714.0 197.095703 7298.0 198.066803 19605.0 205.049103 444708.0 206.072296 22011.0 207.043503 6051.0 207.079788 8481.0 208.052017 17022.0 209.060394 43032.0 210.067383 19774.0 211.039368 17368.0 211.075912 20034.0 212.04631 4447.0 213.052155 3863.0 214.061752 4704.0 217.049377 34941.0 218.057037 6018.0 220.050705 10510.0 221.059921 89369.0 222.068085 35480.0 223.038879 21200.0 223.075409 49775.0 224.047516 7654.0 225.054703 42400.0 225.091644 5840.0 226.062088 77601.0 227.069962 19528.0 229.050064 25911.0 233.058929 19920.0 234.068237 15120.0 235.03801 12660.0 235.058472 13864.0 236.047119 29408.0 237.054352 99726.0 237.091003 20556.0 238.062027 16289.0 239.033371 7452.0 239.038162 7755.0 239.069901 142796.0 240.040359 15245.0 241.048553 14962.0 241.085815 20853.0 242.05719 162953.0 243.065521 53446.0 248.046295 6130.0 249.055237 85824.0 250.061417 40997.0 251.037445 11715.0 251.070084 89871.0 252.041565 20517.0 252.077957 36996.0 253.049469 195791.0 253.085342 33974.0 254.057037 75850.0 255.065262 61547.0 256.072296 18668.0 257.046265 14599.0 257.080902 41207.0 263.033691 16434.0 263.070129 38015.0 264.041199 7766.0 264.077484 4866.0 265.049622 66770.0 265.085907 34771.0 266.057068 95468.0 267.064972 474745.0 268.038513 15808.0 268.072754 59907.0 269.044495 37588.0 269.080872 115422.0 270.052155 141637.0 271.059784 27180.0 277.049255 63210.0 278.058746 31854.0 279.064911 444486.0 280.039551 7949.0 280.072144 63388.0 281.044373 618981.0 281.080414 186662.0 282.052368 155462.0 282.087921 20254.0 283.060913 47958.0 283.092896 8075.0 284.067993 15311.0 285.075745 214545.0 286.04657 7841.0 291.0672 8459.0 292.073669 20269.0 293.043762 34942.0 293.08075 60750.0 294.052063 88814.0 295.059814 782785.0 296.065552 46174.0 297.040863 13790.0 297.075378 271102.0 298.046661 127363.0 298.080505 4489.0 299.055908 5205.0 299.090454 6395.0 300.063904 18031.0 307.059845 307587.0 308.067352 98314.0 309.038666 284420.0 309.075897 622757.0 310.046753 425473.0 310.083069 37176.0 311.054382 79445.0 311.091278 28160.0 312.062317 47845.0 312.101257 18513.0 313.070282 343568.0 320.064697 7150.0 321.075287 31548.0 322.047485 15206.0 323.01004 7054.0 323.054749 330570.0 324.062012 78628.0 325.070221 638138.0 326.041077 106297.0 327.048615 11413.0 327.086945 70576.0 328.055634 14632.0 328.94574 4581.0 330.073486 5395.0 337.07019 492484.0 338.078186 107713.0 339.048981 10095.0 339.086151 216562.0 340.053101 39788.0 340.097137 41806.0 341.065002 346417.0 355.080902 122953.0 356.038696 9104.0 356.088715 288216.0 371.112183 6799934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115794 PEPMASS=208.042 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:205060" [M+2Na]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 INCHI=InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+ INCHIAUX=BYNBJNABVGIMKZ-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115794 SCANS=13360 50.701908 2408.0 56.96534 11385.0 68.001297 2451.0 71.952293 12162.0 73.283531 2237.0 84.960007 648177.0 89.443718 2187.0 95.049538 3965.0 102.970268 96883.0 111.922997 2211.0 119.049278 2692.0 120.980797 25996.0 125.986221 79951.0 138.992661 3090.0 143.996918 150951.0 152.071838 3029.0 157.989563 2220.0 162.007797 15347.0 167.012833 41724.0 174.984619 23114.0 184.969513 25441.0 185.418274 2016.0 207.986633 3476.0 209.39505 4851.0 228.973648 2312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115795 PEPMASS=370.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-oxo-2-[(3,4,5-trimethoxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2 INCHI=InChI=1S/C20H18O7/c1-23-16-8-11(9-17(24-2)19(16)25-3)7-15-18(21)13-10-12(20(22)26-4)5-6-14(13)27-15/h5-10H,1-4H3/b15-7+ INCHIAUX=BYNBJNABVGIMKZ-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115795 SCANS=13361 57.07029 5971.0 58.06562 4157.0 59.0495 3749.0 59.912609 2656.0 60.409611 2937.0 62.06036 3850.0 67.054657 6190.0 69.070107 3242.0 71.085869 5103.0 76.075928 14307.0 81.07016 48794.0 82.073624 5855.0 84.080994 34852.0 89.065208 2773.0 90.964432 3102.0 95.085663 4344.0 102.091278 33517.0 104.297089 4666.0 116.107071 101584.0 117.110283 16112.0 119.048973 4104.0 121.064842 4375.0 123.11692 32343.0 124.120163 6038.0 134.036316 33583.0 136.015015 4402.0 142.122803 3448.0 149.059784 6458.0 151.038605 15944.0 152.060928 3926.0 155.132507 2919.0 157.320175 2967.0 157.992249 3055.0 162.031189 4295.0 165.018463 12338.0 165.069611 3339.0 167.085114 3026.0 177.054703 57703.0 179.03392 159980.0 180.056305 3893.0 181.06601 4624.0 189.055511 2574.0 195.080368 5907.0 197.060074 5720.0 201.605347 2856.0 205.049286 11547.0 207.044708 3991.0 208.051224 3955.0 211.075226 4792.0 220.836533 2833.0 223.074234 5564.0 224.046768 4760.0 225.055283 12503.0 229.050186 3619.0 235.038315 5976.0 236.04628 5377.0 239.069458 30008.0 240.079758 3910.0 241.049515 23182.0 242.057068 6995.0 252.040527 5403.0 253.049423 17955.0 254.057358 11838.0 255.064316 29802.0 256.072876 15251.0 263.033264 4770.0 266.05722 19222.0 267.065216 190912.0 268.039276 3440.0 268.071472 3473.0 269.044342 191987.0 278.058716 3951.0 279.063629 12506.0 281.044556 74888.0 281.078339 5781.0 282.052795 53744.0 283.060394 43709.0 283.263214 31788.0 284.032104 15049.0 284.067902 29251.0 284.26651 24902.0 294.05191 19110.0 295.059875 392239.0 296.068085 39967.0 297.03952 289870.0 297.075165 27626.0 299.092224 12903.0 309.038849 16769.0 309.073029 8253.0 310.046631 145075.0 311.055817 44477.0 312.062653 193388.0 313.070587 3140.0 316.212128 5568.0 317.212891 4888.0 323.054932 220818.0 324.062683 89737.0 325.070221 80641.0 327.086121 114261.0 337.068665 4902.0 339.04892 12970.0 339.086761 41777.0 340.057068 16958.0 340.320465 6411.0 341.064636 4483.0 341.323303 11363.0 355.081085 378630.0 369.095428 3720.0 369.807404 184916.0 370.104553 1265599.0 370.308167 41028.0 371.11264 43508.0 456.347839 5042.0 541.43512 3671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115796 PEPMASS=347.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydrobenzimidaz ol-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc3c(n2O)C(=O)CC(C)(C)C3)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O5/c1-18(2)8-11-15(12(21)9-18)20(22)17(19-11)10-6-13(23-3)16(25-5)14(7-10)24-4/h6-7,22H,8-9H2,1-5H3 INCHIAUX=JZWFFWPWYDAKAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115796 SCANS=13362 55.673981 2550.0 60.535568 2576.0 67.153999 2422.0 78.655083 2613.0 83.049667 11648.0 92.375229 3209.0 92.390427 2644.0 94.674713 2879.0 99.357246 2969.0 102.913239 2619.0 104.281593 2966.0 106.612877 2547.0 107.093178 2485.0 108.060089 2634.0 109.065453 3287.0 124.052063 3760.0 126.091888 11090.0 139.075958 5111.0 152.047363 5473.0 154.339188 2658.0 172.588577 2536.0 194.081055 58584.0 195.065018 80538.0 215.081451 94599.0 215.117279 5562.0 216.12648 4588.0 227.118378 5299.0 229.097168 4269.0 231.076904 17960.0 243.111618 9676.0 244.121094 6358.0 245.091904 34247.0 247.069778 3273.0 254.139923 10173.0 255.113525 23210.0 255.142242 4050.0 257.092712 4228.0 259.143066 14488.0 262.131226 3526.0 269.128326 12605.0 271.107086 6305.0 271.145752 2723.0 272.115265 61950.0 278.089905 33408.0 283.108093 24093.0 283.143951 39129.0 284.115082 88698.0 285.123016 34801.0 286.131531 18132.0 287.104462 12840.0 287.13855 171056.0 289.118622 3961.0 292.105988 13886.0 293.113495 10692.0 297.12384 14697.0 299.103516 34818.0 299.138031 6630.0 300.110107 15089.0 301.11853 11883.0 301.15448 29196.0 314.127594 6478.0 315.133606 831136.0 316.1409 22165.0 317.114532 18827.0 329.149445 57269.0 330.157257 291603.0 332.135437 3055.0 347.15976 958122.0 375.071228 3145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115797 PEPMASS=345.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-hydroxy-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydrobenzimidaz ol-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc3c(n2O)C(=O)CC(C)(C)C3)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O5/c1-18(2)8-11-15(12(21)9-18)20(22)17(19-11)10-6-13(23-3)16(25-5)14(7-10)24-4/h6-7,22H,8-9H2,1-5H3 INCHIAUX=JZWFFWPWYDAKAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115797 SCANS=13363 55.935791 2236.0 62.38969 2359.0 63.34951 2278.0 63.98204 2021.0 73.953011 2567.0 82.400551 2296.0 178.074799 9804.0 187.087799 24008.0 187.999527 2525.0 188.022827 3654.0 191.082169 4782.0 216.090652 4346.0 231.077667 10490.0 243.078735 2778.0 244.085297 73603.0 260.079102 3829.0 272.081024 17774.0 276.077728 3288.0 276.265442 2183.0 287.103973 16717.0 300.076416 13555.0 315.098633 67268.0 315.136658 4235.0 330.121887 32996.0 345.145752 199284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115798 PEPMASS=369.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydrobenzimidaz ol-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc3c(n2O)C(=O)CC(C)(C)C3)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O5/c1-18(2)8-11-15(12(21)9-18)20(22)17(19-11)10-6-13(23-3)16(25-5)14(7-10)24-4/h6-7,22H,8-9H2,1-5H3 INCHIAUX=JZWFFWPWYDAKAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115798 SCANS=13364 82.397163 3106.0 84.960159 2841.0 92.378883 3171.0 96.961723 2787.0 104.284203 3550.0 130.220993 3332.0 136.207047 3339.0 157.29248 2572.0 268.61911 3131.0 321.084534 3983.0 323.099701 36943.0 327.923828 3884.0 335.101715 10941.0 336.107239 19021.0 337.115997 18194.0 338.121643 5597.0 339.09256 26022.0 351.131042 6058.0 352.139313 30558.0 353.110291 13299.0 354.118195 30794.0 369.141754 3753557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115799 PEPMASS=691.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-hydroxy-6,6-dimethyl-2-(3,4,5-trimethoxyphenyl)-3,5,6,7-tetrahydrobenzimidaz ol-4-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc3c(n2O)C(=O)CC(C)(C)C3)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O5/c1-18(2)8-11-15(12(21)9-18)20(22)17(19-11)10-6-13(23-3)16(25-5)14(7-10)24-4/h6-7,22H,8-9H2,1-5H3 INCHIAUX=JZWFFWPWYDAKAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115799 SCANS=13365 66.088577 3315.0 72.65007 3269.0 92.375038 4201.0 100.448578 3111.0 104.284103 3162.0 105.379738 3518.0 106.35424 3258.0 168.983826 3093.0 178.050735 3378.0 178.074646 14891.0 183.190308 3549.0 187.086746 26373.0 188.022736 3756.0 191.083176 5145.0 192.029083 3777.0 194.139038 3739.0 200.094116 2977.0 210.221451 3512.0 216.089859 7649.0 231.07843 22145.0 244.085175 109378.0 260.080994 4089.0 272.080078 33319.0 287.103485 39373.0 315.098755 199708.0 330.122925 61315.0 334.065918 3184.0 345.145752 572913.0 385.231445 3288.0 456.957672 3256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115800 PEPMASS=313.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl]benzo[c]azoline-1,3-dione, iod ide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(CN1C(=O)c3ccccc3C1=O)CCC2 INCHI=InChI=1S/C19H25N2O2/c1-21-11-5-4-10-17(21)14(7-6-12-21)13-20-18(22)15-8-2-3-9-16(15)19(20)23/h2-3,8-9,14,17H,4-7,10-13H2,1H3/q+1 INCHIAUX=UMWVQFMDELFMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115800 SCANS=13366 55.054741 174427.0 56.049889 169564.0 57.070301 72485.0 57.383362 32920.0 58.065559 33202036.0 59.286171 39620.0 67.050774 67819.0 67.054573 1503469.0 68.049919 33840.0 69.053146 38670.0 69.057503 43218.0 69.070152 347600.0 70.065437 1622847.0 70.145691 32661.0 70.555237 33931.0 72.081238 369043.0 73.519707 37316.0 79.054466 1330095.0 81.070068 2796404.0 82.065079 169630.0 82.400124 34260.0 83.07309 255544.0 84.08091 1800264.0 86.096443 74237.0 91.054321 360755.0 93.069893 2668672.0 95.085426 430514.0 96.080681 658600.0 97.088501 516222.0 98.096428 1084151.0 105.069672 49754.0 107.085449 1300077.0 109.101021 546755.0 110.096237 1706152.0 111.104179 273940.0 112.11232 87148.0 118.650093 40757.0 121.101028 195459.0 122.096184 51523.0 123.10569 69775.0 123.116692 712080.0 124.111954 646754.0 130.02858 953994.0 133.028259 209010.0 135.116577 1123397.0 136.111938 283446.0 137.120224 48907.0 138.127609 1315940.0 140.143387 40486.0 140.458176 41834.0 148.039047 1785260.0 150.127487 939026.0 151.135376 57026.0 152.143234 223817.0 158.060074 45224.0 160.039078 20205296.0 164.142471 40162.0 165.236084 37677.0 166.158722 3472484.0 172.076126 48364.0 174.054199 361530.0 182.059326 54490.0 184.074982 81338.0 186.054688 345830.0 188.068298 126024.0 200.069885 176224.0 214.086273 88651.0 214.868469 34984.0 228.104614 41011.0 254.152786 569217.0 271.143555 153864.0 297.159973 395332.0 311.750153 85441.0 312.18515 53853.0 313.190247 176092864.0 314.641785 80093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115801 PEPMASS=327.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ajmaline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-RQBLFBSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115801 SCANS=13367 53.038658 3297.0 54.535561 3092.0 55.054482 5735.0 56.049919 43919.0 57.033958 6460.0 58.065529 4169.0 67.054512 19354.0 68.049767 18753.0 69.033699 17016.0 69.070328 5611.0 70.065399 5291.0 72.044563 15413.0 72.081062 44771.0 79.054512 37616.0 79.704987 3281.0 80.049728 114041.0 81.033783 9166.0 81.070107 51041.0 82.065392 68875.0 83.049263 5324.0 83.085426 4512.0 84.044662 45772.0 84.081169 36943.0 91.054321 32914.0 92.37738 4394.0 93.069939 60341.0 94.065117 27994.0 95.049507 5442.0 95.085541 22550.0 96.080467 16112.0 97.06498 6538.0 98.06012 4089.0 98.096512 20050.0 98.984192 45697.0 100.075203 6901.0 105.069687 24383.0 106.064987 36713.0 107.072891 5696.0 107.085274 34581.0 108.080673 120970.0 109.064911 46887.0 109.100983 9045.0 110.060059 74645.0 110.096367 380464.0 111.080643 53587.0 117.057381 6593.0 117.069687 4706.0 118.065224 38478.0 119.085373 19784.0 120.080627 59729.0 122.096336 40126.0 123.080482 6959.0 124.112137 3969.0 126.091072 43342.0 127.07505 4121.0 130.065109 67721.0 131.072922 36750.0 131.083481 5121.0 132.080719 74262.0 133.101074 21870.0 134.096344 33661.0 135.079987 7877.0 136.075623 39583.0 136.111969 23675.0 138.091232 252950.0 138.127106 4513.0 139.075821 5458.0 143.0728 8851.0 143.085358 6051.0 144.080704 737378.0 145.076767 5844.0 145.088287 28777.0 145.101181 14885.0 146.059875 22167.0 146.084213 8387.0 146.096283 142375.0 147.080505 6417.0 148.075241 12594.0 148.112549 5486.0 150.092239 5500.0 150.127594 4550.0 152.106979 20211.0 154.086929 5212.0 156.080704 8124.0 156.102127 23320.0 157.088348 59346.0 158.096329 847632.0 159.091599 6897.0 160.075287 33818.0 160.111267 25820.0 162.091293 68182.0 164.107315 38502.0 166.121506 5273.0 167.073029 26192.0 168.080948 46942.0 169.08812 38731.0 170.096283 176256.0 171.089813 5996.0 171.104355 22194.0 172.075409 60827.0 172.098083 6559.0 172.112274 101887.0 173.084152 31215.0 174.091003 88326.0 174.991089 6041.0 176.107681 8475.0 178.122604 6493.0 180.081055 15993.0 180.100342 4388.0 181.088242 37405.0 182.096466 336225.0 182.116577 31720.0 183.088257 6881.0 183.105621 47532.0 184.111877 241117.0 185.107437 56656.0 186.091782 29024.0 188.106613 16028.0 194.096268 207711.0 195.104263 58038.0 196.077545 4683.0 196.112122 113514.0 197.083267 16214.0 197.10524 7985.0 198.091522 16063.0 198.127762 21648.0 199.098816 5265.0 199.121353 6660.0 200.106735 30382.0 205.089218 14963.0 206.096222 7975.0 207.103714 9223.0 208.111984 73339.0 209.119522 24290.0 210.093399 55467.0 210.127441 335736.0 211.099609 8395.0 211.123535 16750.0 212.106781 275089.0 212.14386 20786.0 212.796875 4927.0 219.10582 7955.0 220.111938 187719.0 221.11972 8921.0 222.128052 83004.0 223.099808 10177.0 223.134125 22057.0 224.106277 23270.0 224.14267 20575.0 225.152069 5645.0 226.122223 92261.0 226.158478 42479.0 228.137665 18082.0 231.104004 4310.0 232.112366 15480.0 233.120102 6936.0 234.128586 14072.0 235.121216 56320.0 236.105682 13398.0 236.14328 39714.0 237.114059 8506.0 237.137802 154131.0 238.122223 272429.0 238.158432 75111.0 239.153793 229258.0 240.138596 22695.0 245.119873 22646.0 246.125946 4468.0 247.12262 4804.0 248.143219 31769.0 250.122742 5610.0 250.158813 7849.0 252.13649 5316.0 252.171875 7360.0 254.15509 30827.0 254.190796 7976.0 255.148682 77771.0 259.135864 7220.0 261.139008 7280.0 262.155945 23094.0 263.154327 19653.0 264.138367 30582.0 264.17395 66588.0 265.169891 15330.0 266.154297 45629.0 274.157288 41796.0 276.16214 5809.0 277.145172 4936.0 280.169159 31949.0 281.166962 5928.0 281.201416 6996.0 282.148499 4382.0 282.184631 23050.0 284.16391 14570.0 291.185211 115496.0 292.169006 66406.0 307.181671 6714.0 309.195557 179201.0 310.178864 54893.0 312.182495 7328.0 327.206085 11681420.0 328.746246 5293.0 396.078552 4143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115802 PEPMASS=653.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ajmaline CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O INCHI=InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16-,17-,18+,19+,20+/m0/s1 INCHIAUX=CJDRUOGAGYHKKD-RQBLFBSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115802 SCANS=13368 51.45446 2970.0 79.808258 2822.0 80.351311 3642.0 82.403961 2980.0 110.096649 6897.0 117.057358 3290.0 136.539825 2647.0 138.091415 11543.0 144.080719 19848.0 158.096558 21776.0 170.09642 3611.0 182.09671 5267.0 184.11171 6294.0 210.127441 4253.0 212.106918 3313.0 219.842865 3307.0 238.124863 8815.0 239.153687 5262.0 291.185303 4815.0 291.608459 2963.0 309.196625 5070.0 327.206055 463020.0 580.341003 3677.0 682.997681 2946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115803 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(3-methoxyphenyl)prop-2 -en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)C=Cc2cc(OC)c3c(c2OC)OCO3)c1 INCHI=InChI=1S/C19H18O6/c1-21-14-6-4-5-12(9-14)15(20)8-7-13-10-16(22-2)18-19(17(13)23-3)25-11-24-18/h4-10H,11H2,1-3H3/b8-7+ INCHIAUX=BCUUCVOMNSFJME-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115803 SCANS=13369 50.01572 374760.0 51.023449 541134.0 52.14896 66236.0 53.03915 1372957.0 55.018311 605668.0 55.054749 498984.0 63.02351 183475.0 64.031303 186269.0 65.038788 545769.0 66.046753 97115.0 68.026047 3301732.0 68.997513 569695.0 69.033989 155941.0 76.031113 84027.0 77.039032 478436.0 79.01812 1884297.0 79.054527 4462790.0 81.0336 1071748.0 83.049461 846215.0 89.039261 181535.0 91.054466 1092400.0 92.02578 5242245.0 92.370064 103000.0 93.03363 189996.0 93.069748 157360.0 94.041901 127844.0 95.049248 3935149.0 96.020569 645264.0 102.046333 122315.0 103.054199 17153408.0 105.044868 919510.0 105.06987 2931632.0 105.077606 134586.0 106.041389 312106.0 107.012863 169004.0 107.049057 2753095.0 109.06443 97766.0 110.036087 143922.0 111.04425 1115964.0 115.053711 286191.0 118.041206 2088319.0 119.049828 81648.0 121.028168 266028.0 121.064774 13941312.0 123.043739 162375.0 125.059738 29193844.0 131.049164 9207266.0 131.058151 187552.0 133.028366 456952.0 133.064774 6041498.0 134.036789 825133.0 134.638382 109404.0 135.044067 126537600.0 135.054291 6180264.0 137.059357 84564.0 146.036072 1924817.0 147.043594 167160.0 148.075409 99285.0 149.023178 144857.0 149.059708 9097838.0 153.05481 294186.0 159.055832 304451.0 160.532333 88301.0 161.059692 88799272.0 162.030899 727227.0 163.038971 305588.0 163.074936 1001452.0 167.03389 93492.0 168.040527 92857.0 177.018158 438132.0 177.054413 1122310.0 180.041702 186416.0 181.049011 389051.0 183.065063 1445586.0 185.093079 83984.0 185.392853 126225.0 190.025864 705805.0 191.034149 90510.0 192.041626 3883148.0 195.064529 178070.0 205.013809 640462.0 205.049316 164510.0 209.044647 727481.0 209.13652 230445.0 211.074783 311092.0 220.036438 7329405.0 227.070038 294736.0 235.059128 1707857.0 238.062286 95296.0 239.069641 481974.0 241.084976 111238.0 254.057739 93790.0 255.065643 802012.0 267.065613 111031.0 268.070923 258959.0 269.079865 306484.0 279.066193 103657.0 285.075165 453046.0 295.060181 387450.0 297.074341 100876.0 301.106415 8385987.0 311.090302 365347.0 342.809357 87453.0 343.116669 6659135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115804 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(3-methoxyphenyl)prop-2 -en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)C=Cc2cc(OC)c3c(c2OC)OCO3)c1 INCHI=InChI=1S/C19H18O6/c1-21-14-6-4-5-12(9-14)15(20)8-7-13-10-16(22-2)18-19(17(13)23-3)25-11-24-18/h4-10H,11H2,1-3H3/b8-7+ INCHIAUX=BCUUCVOMNSFJME-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115804 SCANS=13370 53.810429 3984.0 58.179829 4397.0 67.217911 5936.0 76.341812 4591.0 104.270561 6665.0 162.614853 4390.0 183.479279 4137.0 218.674591 4210.0 257.688995 4897.0 268.073151 27362.0 296.033264 4500.0 296.067719 22154.0 311.091003 217156.0 320.065918 47458.0 333.07254 45877.0 334.782898 4807.0 335.088593 135595.0 350.078339 10170.0 351.083008 57929.0 365.09906 2306866.0 383.109985 10849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115805 PEPMASS=276.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL11773 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C INCHI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) INCHIAUX=PIJVFDBKTWXHHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115805 SCANS=13371 55.160309 3593.0 55.934978 4033.0 56.049919 16775.0 58.06551 66651.0 61.01083 4058.0 61.42168 3494.0 72.937317 20437.0 82.402107 5129.0 83.206284 3726.0 86.086594 3803.0 90.947777 8014.0 91.054314 5190.0 92.381851 4328.0 93.070053 7278.0 96.099373 3910.0 103.053192 4544.0 105.069397 4475.0 117.069481 6342.0 118.065666 3808.0 120.080841 7807.0 121.064812 44445.0 131.048569 14038.0 132.081055 3509.0 133.064087 8073.0 134.059937 3719.0 134.0961 246760.0 135.080322 4058.0 144.080215 20505.0 145.065323 7070.0 145.088394 19870.0 146.05983 72588.0 147.067581 1647521.0 148.075897 15154.0 148.111664 20055.0 155.02887 3094.0 158.095642 4397.0 159.103485 6988.0 160.075363 93311.0 160.111893 36376.0 161.083282 853207.0 162.091019 10193545.0 173.066727 7386.0 173.083008 170791.0 176.106628 2222145.0 180.88736 19048.0 187.122665 7317.0 188.106567 857218.0 195.948135 6354.0 197.89003 22073.0 197.944641 6887.0 204.125671 8777.0 208.882095 25196.0 215.901321 7348.0 219.112335 4843777.0 226.893402 27943.0 232.18158 6796.0 233.127838 511108.0 234.950378 8556.0 245.127594 151313.0 252.8703 29491.0 276.1698 287526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115806 PEPMASS=298.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL11773 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C INCHI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19) INCHIAUX=PIJVFDBKTWXHHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115806 SCANS=13372 50.650631 2234.0 51.903709 2442.0 54.30278 2413.0 55.503922 2482.0 61.01099 3958.0 79.021332 5133.0 84.959663 5987.0 103.032677 2326.0 111.897926 2919.0 150.397202 2210.0 155.006439 2525.0 165.983704 2428.0 176.979889 3100.0 186.879318 2171.0 192.961365 5365.0 212.648422 2524.0 234.951904 5956.0 236.983734 5442.0 237.907547 2610.0 237.983215 19119.0 240.123474 3780.0 243.494339 2407.0 257.964233 3224.0 275.887268 3651.0 298.151825 1880106.0 300.063599 3932.0 315.884033 4419.0 316.162445 180847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115807 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115807 SCANS=13373 50.525799 7692.0 52.992889 9889.0 56.029831 7882.0 63.02388 14219.0 65.00312 11310.0 68.850159 9641.0 91.018822 109661.0 98.455788 8218.0 104.291267 10731.0 107.014069 57314.0 121.029404 12157.0 132.021667 1415892.0 134.037628 77925.0 135.008881 469791.0 143.049667 9584.0 147.008789 54359.0 151.003464 157893.0 153.01973 153617.0 154.042938 109441.0 156.058884 15035.0 158.037476 10240.0 167.050781 80067.0 168.058533 41616.0 170.039261 9715.0 171.0457 49591.0 179.053131 11284.0 180.05777 125688.0 182.037231 19289.0 183.045349 61773.0 184.053009 260291.0 195.045044 416981.0 196.053024 400273.0 196.072327 14449.0 198.031769 103999.0 199.039154 66638.0 200.04834 47030.0 202.027206 11305.0 208.413986 17688.0 211.040054 1524035.0 212.047882 618876.0 212.083328 11905.0 222.032776 53010.0 223.039963 939063.0 224.04776 1036519.0 225.020386 38665.0 226.027206 737789.0 227.035217 52766.0 239.035034 4056382.0 240.042801 1420857.0 244.038498 11013.0 250.027405 112677.0 251.036713 60709.0 255.030746 11981.0 266.962311 35312.0 267.029999 4743755.0 268.037781 18557042.0 283.061188 20440312.0 284.314178 13422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115808 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115808 SCANS=13374 52.245869 3709.0 61.565609 3690.0 65.038857 4601.0 67.018402 23680.0 68.997337 45133.0 70.986343 3815.0 73.940804 4430.0 79.05471 25728.0 90.047203 3794.0 91.054459 16080.0 95.013008 17006.0 95.0494 7368.0 103.054161 53488.0 105.069962 92733.0 107.04911 87893.0 108.057137 4595.0 109.065071 3992.0 111.007423 29593.0 111.044594 4645.0 118.041298 331854.0 119.049347 34596.0 121.028549 66261.0 121.064743 15438.0 123.044006 629177.0 124.015533 210746.0 126.031937 3615.0 127.073112 29173.0 131.049377 22841.0 132.021088 16424.0 132.057465 16788.0 133.06485 203704.0 135.043808 45180.0 138.089005 57672.0 139.039215 68211.0 141.070007 26015.0 144.056686 8021.0 145.028564 6136.0 145.064835 35977.0 146.072937 5699.0 147.04393 15250.0 149.023346 640426.0 152.010376 540473.0 153.018204 496434.0 153.070404 4842.0 157.064484 5578.0 158.036331 189237.0 158.073227 7452.0 159.044006 8533.0 159.07988 9244.0 159.155701 3818.0 161.060165 20696.0 161.096161 31562.0 163.038345 51353.0 165.069717 7191.0 167.033981 32487.0 168.057205 25681.0 168.099335 49640.0 169.050659 4005.0 169.064789 33677.0 170.020966 1332640.0 171.044907 5028.0 171.0802 7024.0 172.051819 14395.0 173.05928 39379.0 176.047104 6466.0 179.033768 209653.0 181.065964 6034.0 183.04422 18290.0 183.080734 37727.0 184.05162 7423.0 185.059433 30677.0 186.067886 42111.0 187.075653 37074.0 192.042511 6223.0 196.051743 15669.0 197.05957 176362.0 198.06839 31256.0 199.056534 4382.0 199.075378 20785.0 200.046661 22714.0 201.054443 79433.0 201.089035 32307.0 211.038498 15262.0 211.074326 34822.0 212.04744 4759.0 213.054413 430849.0 214.062546 109410.0 215.070038 18190.0 216.041641 15158.0 224.046448 21938.0 225.054352 55570.0 226.062393 26583.0 227.069809 4566.0 228.041 6963.0 229.0858 1258288.0 239.069473 8901.0 240.231461 6278.0 241.04953 172458.0 242.057098 1191293.0 243.064148 6600.0 252.041397 199079.0 253.049286 1077743.0 254.05835 5406.0 255.064651 30643.0 257.080505 74422.0 261.074219 9652.0 267.065338 18412.0 269.044098 925990.0 270.051971 2000019.0 274.047638 17587.0 285.075439 12840208.0 285.174957 602119.0 301.040344 4604.0 393.369965 4000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115809 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115809 SCANS=13375 75.027687 2848.0 82.41864 3229.0 91.018677 5814.0 92.397873 2723.0 107.013733 5085.0 118.682991 3181.0 132.021515 128870.0 134.037369 4981.0 135.008896 32896.0 140.22551 3289.0 143.04921 2966.0 151.003647 14508.0 153.019379 17872.0 154.042145 5461.0 167.04982 5309.0 180.057907 11545.0 182.03894 3197.0 184.053345 15087.0 195.045624 37161.0 196.053329 38205.0 197.605225 2780.0 198.031677 4305.0 199.041 3542.0 200.048264 3138.0 211.017609 5954.0 211.040115 138269.0 212.047714 56013.0 223.039734 92413.0 224.047745 91545.0 226.027512 64100.0 227.033707 3213.0 236.932785 2618.0 239.034882 350575.0 240.042862 118277.0 250.027679 5194.0 251.03508 3632.0 267.029755 440793.0 268.03775 1691442.0 280.805878 2764.0 283.061127 1612683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115810 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115810 SCANS=13376 53.92778 2657.0 59.01318 5677.0 69.205429 2980.0 91.018707 19404.0 107.013748 6385.0 108.988876 3537.0 128.411179 2930.0 132.021637 258248.0 134.037231 6484.0 135.008621 72914.0 143.049683 3127.0 147.008591 5592.0 151.003525 17697.0 153.019241 18791.0 154.041702 19488.0 167.050446 14774.0 168.057358 6048.0 171.045639 3940.0 180.058411 15427.0 183.045792 5521.0 184.052872 37287.0 195.045227 76325.0 196.052994 73269.0 198.032059 18648.0 199.039795 12636.0 200.047684 11284.0 208.1819 14978.0 211.040161 256938.0 212.047958 106705.0 215.165253 15934.0 218.919449 6306.0 222.032318 6912.0 223.04007 188830.0 224.047958 179290.0 224.072891 3991.0 226.027298 126303.0 227.035416 5317.0 236.931198 4213.0 239.03511 673390.0 240.042969 251224.0 240.065445 6087.0 250.027588 16612.0 251.034454 6020.0 267.03009 817092.0 268.037933 3043850.0 283.061401 2922465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115811 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115811 SCANS=13377 56.88097 2668.0 67.018181 3799.0 68.997353 3705.0 79.054176 3887.0 82.401398 3075.0 93.226891 3181.0 97.660477 3045.0 101.851349 2900.0 103.054176 2966.0 104.287804 3155.0 105.069481 12564.0 107.048973 12852.0 111.007156 5519.0 118.041237 53034.0 121.028122 12350.0 123.043892 96937.0 124.015503 32496.0 127.072906 60442.0 133.064606 29273.0 135.044006 3465.0 138.088852 114101.0 139.038498 12299.0 145.065475 3132.0 149.0233 111434.0 152.010132 90899.0 153.018219 73231.0 158.035751 24647.0 163.039001 5540.0 168.099426 98057.0 169.064835 3811.0 170.020752 224065.0 179.033936 34816.0 183.080231 3813.0 186.067352 3364.0 187.075943 4607.0 197.060226 28893.0 201.054901 11594.0 212.076401 4107.0 213.054504 59099.0 214.062027 15755.0 225.053329 6322.0 229.085526 201368.0 230.302231 2584.0 241.048462 22522.0 242.057037 178998.0 249.368042 3185.0 252.040924 29807.0 253.049103 165477.0 254.056534 3188.0 255.064636 5529.0 257.079742 5657.0 269.043732 137577.0 270.051666 306038.0 285.075317 2160440.0 285.177673 1116344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115812 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115812 SCANS=13378 51.918812 2954.0 53.039219 4323.0 53.553581 3226.0 55.9809 2922.0 57.070549 3066.0 62.22147 3550.0 65.039192 7223.0 66.04702 7628.0 67.018188 35181.0 67.05471 4398.0 68.997414 69474.0 73.479263 3360.0 79.05439 32883.0 90.046448 23861.0 91.054382 15644.0 95.012863 18907.0 95.049393 7033.0 96.020653 3743.0 99.588943 3436.0 103.054199 40366.0 105.069817 60242.0 107.049156 59062.0 111.007683 36347.0 115.054733 4827.0 117.032806 4133.0 118.041252 299653.0 118.630882 3658.0 119.04937 33560.0 121.019386 5056.0 121.028458 54443.0 121.064468 24391.0 123.007477 4495.0 123.043983 383994.0 124.015457 265353.0 126.031502 4838.0 127.072792 3238.0 130.041977 3327.0 131.049423 19569.0 132.020401 8029.0 132.057037 21986.0 133.06485 172586.0 135.043961 19001.0 138.089111 7519.0 139.03891 41370.0 141.069931 22219.0 144.057159 14781.0 145.028214 13194.0 145.064575 41786.0 146.072739 12172.0 147.044479 4141.0 149.023315 436485.0 152.010361 491453.0 153.018188 389550.0 153.069962 6559.0 155.049377 4876.0 158.036179 239484.0 158.073486 5393.0 159.044525 5976.0 159.080688 18553.0 160.051712 3657.0 161.059769 16444.0 161.096146 25566.0 163.038605 34282.0 166.67424 3568.0 167.033554 14216.0 168.05658 38403.0 168.099884 8478.0 169.064941 41213.0 170.020935 769440.0 170.837021 3634.0 171.044662 4724.0 171.079498 4298.0 172.051559 15443.0 173.05983 25961.0 176.046631 13629.0 179.033798 124643.0 179.050476 6182.0 181.065186 7116.0 183.043335 26660.0 183.080353 28560.0 184.052109 7927.0 185.059494 34108.0 186.030533 4091.0 186.067505 55625.0 187.075455 27753.0 192.041794 7827.0 196.051422 18234.0 197.059586 185265.0 198.067566 17033.0 199.075485 12966.0 200.046585 25696.0 201.054184 44860.0 201.090424 17781.0 210.896378 3674.0 211.037933 8150.0 211.074799 27613.0 212.046661 14842.0 213.054504 563000.0 214.062363 120514.0 215.070251 14436.0 216.042862 23950.0 224.046509 18832.0 225.054688 68980.0 226.061752 23391.0 227.070557 6415.0 228.041046 5753.0 229.085785 712193.0 239.069641 8521.0 240.232788 14484.0 241.049347 189920.0 242.057083 990237.0 252.041794 114897.0 253.049332 692143.0 255.063431 14165.0 257.081604 29214.0 267.063934 7416.0 269.044098 726874.0 270.052002 1054871.0 274.046234 15096.0 283.828827 5291.0 284.065277 4357.0 285.07547 7283971.0 286.327728 7496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115813 PEPMASS=307.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115813 SCANS=13379 54.163109 2343.0 60.591591 1924.0 63.304749 2113.0 73.941338 2209.0 84.591927 2946.0 87.730423 2429.0 101.800293 2082.0 104.77346 2212.0 114.122566 2846.0 156.476852 2294.0 189.935349 2304.0 208.712784 2811.0 208.731598 4017.0 251.928543 2270.0 307.05722 201301.0 307.150513 4162.0 307.187653 25887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115814 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115814 SCANS=13380 64.221687 2638.0 75.768463 2573.0 82.412552 3396.0 85.501228 2412.0 104.303703 3331.0 116.928391 2902.0 125.91954 2491.0 208.055161 3435.0 208.075363 16150.0 267.028687 2964.0 268.037537 16438.0 283.06192 22601.0 291.721863 3561.0 555.298889 2636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115815 PEPMASS=307.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115815 SCANS=13381 57.742451 2010.0 60.158642 2223.0 64.94828 1938.0 65.320236 1991.0 69.880371 2280.0 82.396118 2530.0 83.227539 2255.0 84.448517 2018.0 92.512611 2521.0 112.543793 2400.0 114.737396 2000.0 135.858292 2210.0 182.021988 2043.0 216.653961 2422.0 279.880157 2260.0 307.056824 160075.0 307.149231 4286.0 307.187225 18401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115816 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115816 SCANS=13382 66.756371 3140.0 69.531609 2843.0 73.028343 2692.0 78.667183 2376.0 92.395599 3199.0 95.492767 2536.0 132.644592 2699.0 213.299362 2811.0 268.038757 10242.0 274.726318 3233.0 283.061615 4830.0 399.734344 2734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115817 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biochanin A CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115817 SCANS=13383 50.334499 2499.0 55.191509 2768.0 56.777149 2583.0 60.83316 2459.0 84.259987 2687.0 92.374809 2611.0 123.310806 3109.0 146.544922 2809.0 267.027649 3789.0 268.037048 29468.0 283.060913 40396.0 288.24176 2803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115818 PEPMASS=683.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyllycaconitine Perchlorate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14 INCHI=InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22?,24+,25+,27?,28+,29?,30+,33+,34?,35-,36+,37+/m1/s1 INCHIAUX=XLTANAWLDBYGFU-HWTSXHGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115818 SCANS=13384 53.039108 16646.0 55.01825 70879.0 55.054691 39354.0 56.049938 216999.0 57.07029 11301.0 58.04187 7829.0 58.06559 1102850.0 59.049599 94395.0 65.038879 100733.0 66.736618 5870.0 67.041969 12751.0 67.054604 238603.0 68.049843 71173.0 69.033829 208102.0 69.07016 12757.0 70.065491 94258.0 71.049492 631774.0 72.044182 7148.0 72.081131 401445.0 73.946297 6683.0 75.044373 2049574.0 79.054489 338408.0 79.059776 8991.0 80.049713 755809.0 81.033684 60505.0 81.057503 31441.0 81.070061 171516.0 82.065323 204704.0 83.049454 28443.0 84.044533 26383.0 84.080971 496149.0 85.028542 252037.0 85.06498 109123.0 86.060204 29185.0 86.096619 10691.0 87.044243 253102.0 88.075996 51370.0 89.059853 8645.0 90.034233 43420.0 91.054329 827561.0 92.049591 116663.0 93.033989 22556.0 93.057457 178547.0 93.069977 218718.0 94.041397 14103.0 94.065193 402710.0 95.049301 82613.0 95.073036 98471.0 95.085381 14214.0 96.044601 57557.0 96.080887 187950.0 97.064819 80011.0 98.059853 109197.0 98.096443 222021.0 99.080383 7552.0 100.075706 161644.0 101.059639 47125.0 102.091217 36572.0 103.054047 140024.0 105.0336 15801.0 105.061783 10907.0 105.069817 405430.0 106.065086 82883.0 107.049019 228886.0 107.073067 51855.0 107.085327 51755.0 108.044594 57126.0 108.080704 5903037.0 109.064743 302975.0 109.088631 75539.0 110.06012 57749.0 110.096367 371892.0 111.043793 15001.0 111.08046 11999.0 112.075623 166771.0 112.111847 8420.0 114.091362 166860.0 115.0541 269344.0 115.075012 7712.0 115.099373 7076.0 116.062119 36395.0 116.070938 12551.0 117.05616 12669.0 117.069763 426977.0 118.065292 59637.0 119.049057 237724.0 119.075249 11694.0 119.085449 125834.0 120.044327 566581.0 120.080856 84220.0 121.028229 8355.0 121.064888 198651.0 121.088516 750778.0 122.096352 4232938.0 123.080612 85823.0 123.10405 230736.0 124.075844 55393.0 124.112 806653.0 125.059517 80865.0 126.091187 26122.0 128.061859 215916.0 128.071655 13599.0 129.069717 479287.0 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276.174927 96755.0 277.12207 14194.0 278.154297 58454.0 279.138458 40419.0 280.137939 9847.0 280.168823 73759.0 282.148376 44131.0 282.185638 35879.0 284.164795 40671.0 284.199158 12421.0 290.17984 9901.0 292.169281 31186.0 294.149292 19944.0 294.184174 103993.0 295.193329 11565.0 296.164734 33452.0 296.198792 10732.0 298.179474 29561.0 300.193481 9917.0 304.169525 44673.0 306.147736 11019.0 306.184387 23265.0 308.163605 32688.0 308.201294 70764.0 310.180054 34581.0 312.194397 107415.0 314.174591 9753.0 316.192261 10538.0 322.181305 77575.0 326.17395 25037.0 326.211823 134528.0 336.195374 83908.0 340.188904 24417.0 340.229675 50402.0 342.207367 27441.0 344.22226 12295.0 353.148773 141973.0 354.205414 352299.0 358.194275 15289.0 358.238159 38689.0 368.219574 52042.0 372.215576 34481.0 386.231598 138251.0 404.243347 16734.0 487.221771 13678.0 513.239136 8501.0 527.251526 9875.0 541.26825 42379.0 559.278015 32669.0 569.262146 14340.0 573.295776 35061.0 575.268311 8221.0 577.293335 9519.0 587.273254 25535.0 591.305847 14567.0 601.292053 30227.0 619.303833 56856.0 633.314941 9675.0 651.325867 75593.0 665.340942 50102.0 683.352417 14996867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115819 PEPMASS=705.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyllycaconitine Perchlorate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14 INCHI=InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19?,21-,22?,24+,25+,27?,28+,29?,30+,33+,34?,35-,36+,37+/m1/s1 INCHIAUX=XLTANAWLDBYGFU-HWTSXHGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115819 SCANS=13385 54.034328 17290.0 55.054649 4413.0 56.049999 8614.0 58.065559 74252.0 59.049629 7133.0 60.995602 3601.0 67.054604 17558.0 69.057854 3573.0 71.049583 79044.0 72.08107 18278.0 75.044411 248254.0 79.054497 36734.0 80.049797 7614.0 81.070107 18337.0 82.065361 26025.0 84.081017 33258.0 85.028557 7053.0 85.064934 20724.0 86.060043 6993.0 91.054337 74006.0 93.070023 20506.0 94.064957 14734.0 94.142181 4509.0 95.049278 5404.0 95.08577 5049.0 96.044411 5125.0 96.080704 4541.0 97.064713 20434.0 97.944252 3997.0 98.096581 27534.0 101.059509 17303.0 103.054138 9337.0 105.069817 36837.0 107.049202 13661.0 107.086304 3664.0 108.080704 107788.0 108.49836 3792.0 109.064667 27778.0 110.096413 23421.0 115.0541 16749.0 117.069748 43441.0 119.049271 16382.0 119.084846 5676.0 120.080788 4806.0 121.064537 29850.0 121.088707 17925.0 122.096413 155871.0 123.080597 26115.0 124.075684 5183.0 124.111969 34775.0 128.06192 16156.0 129.069931 48482.0 131.049194 4567.0 131.085403 22422.0 133.064377 5049.0 134.060577 4290.0 134.096222 33628.0 135.08049 24935.0 136.076019 6760.0 136.111938 33997.0 136.194305 3886.0 137.059235 21135.0 137.740219 3985.0 139.075348 4004.0 140.164978 4534.0 141.069977 26118.0 143.085785 37042.0 145.06488 23953.0 145.100754 9206.0 146.023697 14761.0 146.096466 15157.0 147.080582 26459.0 148.075317 4870.0 148.111603 29022.0 150.091522 87703.0 151.075348 8400.0 153.069626 17126.0 154.077515 4254.0 155.085617 32325.0 157.064407 18147.0 157.100983 8736.0 158.073059 8988.0 158.097031 6923.0 159.080093 28321.0 160.111984 18511.0 161.05954 5459.0 161.095764 15595.0 162.091171 4967.0 162.129181 4858.0 163.074692 4367.0 164.107101 6081.0 165.070236 23166.0 166.078232 5669.0 167.085724 30909.0 169.064926 4171.0 169.101196 17121.0 171.080688 28719.0 172.11232 8635.0 173.095688 24892.0 174.091217 4410.0 174.127701 17948.0 176.106522 6490.0 178.077988 23679.0 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9113.0 225.129105 5295.0 228.139145 7175.0 229.100876 4959.0 231.117203 7303.0 232.08902 4835.0 233.13446 4606.0 235.111923 6830.0 236.144989 5974.0 237.127182 15050.0 238.159348 8171.0 242.151947 6650.0 246.127396 5044.0 247.110519 5933.0 248.143356 9533.0 249.126968 7602.0 250.158539 9403.0 251.143738 16800.0 252.139542 7124.0 253.121902 5340.0 253.158249 9206.0 254.153275 9077.0 256.170166 5082.0 266.153717 6974.0 266.187317 4552.0 268.168945 4775.0 276.175354 16731.0 278.154266 5399.0 279.138245 7196.0 280.169678 8898.0 282.186188 5730.0 283.169739 5465.0 284.165009 4214.0 286.179688 8577.0 289.105377 15342.0 294.184387 8777.0 304.169495 4956.0 308.199799 38380.0 310.179596 8341.0 312.196503 8376.0 314.173645 6612.0 317.135315 6820.0 326.21051 7622.0 328.189026 5902.0 330.169891 8524.0 336.195404 17713.0 337.16449 5960.0 338.175171 5874.0 340.226898 44211.0 342.163849 5204.0 342.206055 8511.0 354.205536 9015.0 358.23819 5611.0 368.221436 44871.0 372.253845 56767.0 380.183075 43645.0 381.174713 5340.0 386.233795 14303.0 394.429901 3958.0 400.248016 108629.0 404.237 4499.0 409.221954 56344.0 418.262177 15825.0 440.240356 24832.0 458.251221 64269.0 541.270691 6771.0 573.293823 20283.0 601.29425 6927.0 605.324219 8755.0 622.38147 4186.0 655.291382 5966.0 662.043335 4270.0 705.335388 3023130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115820 PEPMASS=430.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peiminine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(O)CCC54C)C3CCC1C2(C)O INCHI=InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 INCHIAUX=IQDIERHFZVCNRZ-YUYPDVIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115820 SCANS=13386 55.054668 47437.0 55.413891 10276.0 55.41626 6660.0 56.049801 33760.0 56.283249 7130.0 56.285839 6470.0 58.06559 11207.0 65.038528 5865.0 67.054619 91040.0 68.049812 53101.0 69.070183 155358.0 70.065407 62727.0 72.246437 5438.0 79.054382 196948.0 80.049332 13274.0 81.057442 27547.0 81.069992 124402.0 82.065193 40465.0 83.085358 9118.0 84.080841 80794.0 91.054314 82947.0 93.069878 155491.0 94.065033 53780.0 95.049011 27803.0 95.072853 53219.0 95.085419 167706.0 96.080711 1024663.0 97.064529 14455.0 97.087929 7939.0 98.096329 662987.0 105.069511 120692.0 105.290398 22716.0 105.298698 12142.0 107.04908 11363.0 107.085564 80229.0 108.080421 29112.0 109.088478 58997.0 109.100647 44566.0 110.096169 72826.0 111.080177 30075.0 111.104713 7528.0 112.111893 613521.0 117.069923 8458.0 119.085518 101454.0 121.064789 24306.0 121.100983 37933.0 122.096207 7795.0 123.080093 7778.0 123.103996 35543.0 124.11161 56551.0 125.059723 7503.0 125.120239 47659.0 126.127449 77344.0 131.085312 39550.0 133.100937 77735.0 135.116623 10635.0 136.112366 43633.0 138.127533 15426239.0 139.074814 27895.0 143.08519 12630.0 145.100677 46420.0 147.115952 85999.0 148.11142 98841.0 149.119736 12865.0 150.127197 31457.0 157.101379 23931.0 157.96785 7810.0 159.116516 28555.0 161.095795 34692.0 161.131287 52183.0 162.126831 24611.0 163.13443 9439.0 164.142456 9125.0 171.115692 12301.0 173.132446 13770.0 175.147278 80180.0 176.144089 9331.0 179.48613 7294.0 183.115143 8620.0 185.13205 10621.0 199.147995 10396.0 202.156036 10380.0 203.166977 26162.0 209.276535 8677.0 216.175598 10185.0 257.211212 12501.0 318.767242 8561.0 370.271881 38541.0 382.272217 40321.0 394.306824 25612.0 396.288544 178383.0 397.301636 10159.0 410.15271 8546.0 410.306702 90452.0 412.319885 34297596.0 414.514191 9291.0 430.330231 22902116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115821 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peiminine CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(O)CCC54C)C3CCC1C2(C)O INCHI=InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,25-,26+,27-/m0/s1 INCHIAUX=IQDIERHFZVCNRZ-YUYPDVIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115821 SCANS=13387 53.03907 4871.0 54.034119 4120.0 55.054581 25197.0 56.04995 9265.0 64.992577 3485.0 65.322197 4278.0 67.054443 41931.0 68.049797 21183.0 69.070198 83382.0 70.065353 29702.0 79.054413 88853.0 80.049606 6944.0 81.057716 9031.0 81.070068 52970.0 82.065361 23245.0 84.080856 43672.0 91.054337 38235.0 93.069771 66135.0 94.065002 25045.0 95.049202 5738.0 95.072868 27574.0 95.08567 62832.0 96.08078 495267.0 97.065086 4318.0 98.096367 273813.0 104.281799 4365.0 105.069733 60876.0 107.048828 7973.0 107.085609 38175.0 108.080597 4919.0 109.088783 34516.0 109.100883 18258.0 110.096191 35315.0 111.080093 10519.0 112.111954 195973.0 115.417526 4458.0 119.085533 45034.0 121.101028 19653.0 122.096764 4734.0 123.103996 7967.0 124.111977 33415.0 125.119904 19153.0 126.12722 35368.0 131.085312 7682.0 131.345032 4706.0 132.600845 4645.0 133.100998 47675.0 135.116425 7945.0 136.112061 21633.0 136.209076 4959.0 138.12764 6676285.0 139.075211 4956.0 145.10112 18310.0 147.116653 41012.0 148.111542 43230.0 149.120209 7112.0 150.127502 16797.0 157.101761 5770.0 159.117004 7649.0 161.096161 17090.0 161.131744 6428.0 162.127457 9156.0 164.143036 6300.0 175.147675 27630.0 176.1436 5159.0 185.132538 8099.0 187.148865 4900.0 202.159256 8945.0 203.166962 6466.0 216.17598 8534.0 257.212524 6687.0 276.264801 4917.0 370.270203 9354.0 370.880249 9482.0 382.27179 16556.0 394.307617 17445.0 396.288544 94010.0 397.304138 5458.0 410.307831 33088.0 412.320099 20090284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115822 PEPMASS=367.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23FN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=QKYFTJAFLSJTGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115822 SCANS=13388 52.704571 2634.0 53.181549 2714.0 56.049999 26513.0 57.013729 2891.0 58.065571 3405.0 68.050041 4859.0 70.065529 10504.0 71.060707 11053.0 82.828072 2891.0 83.029404 46135.0 83.060638 198581.0 84.068489 26223.0 84.295624 2677.0 85.076286 38695.0 89.038857 4701.0 92.371597 3810.0 97.069901 5707.0 97.076103 159405.0 97.679031 2797.0 99.092003 4622.0 109.044838 1629736.0 117.069962 4307.0 118.643753 2858.0 119.085678 2517.0 119.456993 2586.0 122.052834 12828.0 131.085403 6152.0 138.071121 20641.0 139.198944 2983.0 145.064789 79832.0 145.076797 5400.0 147.080536 16781.0 150.071274 17502.0 152.086929 220832.0 157.065323 3745.0 159.080444 34697.0 161.059662 14731.0 163.099274 17626.0 164.087296 4872.0 173.059433 10865.0 173.083694 4907.0 174.067383 16266.0 174.091537 5577.0 175.075256 11750.0 187.075394 4031.0 188.10675 65304.0 191.097824 5745.0 191.461685 2727.0 193.113831 13385.0 200.070221 3495.0 200.107224 3649.0 201.078583 3769.0 202.08638 13025.0 203.093933 15969.0 214.086288 13934.0 214.194504 3455.0 215.093903 3580.0 216.101791 296893.0 226.084122 3395.0 238.585007 2730.0 257.128418 11322.0 258.136566 41777.0 367.181183 1341965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115823 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23FN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=QKYFTJAFLSJTGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115823 SCANS=13389 76.964653 2132.0 82.395409 2257.0 92.370422 2772.0 104.280167 2884.0 112.816208 2268.0 121.042809 2493.0 129.687637 2165.0 211.098724 3275.0 267.339294 2680.0 389.163086 211185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115824 PEPMASS=399.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxyisoquinolyl 4,5-dimethoxy-2-nitrophenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC INCHI=InChI=1S/C20H18N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10H,1-4H3 INCHIAUX=YQHPOSDABMOWAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115824 SCANS=13390 56.128799 2855.0 65.530609 2964.0 66.730766 3586.0 73.938103 3873.0 78.715851 2661.0 79.077263 3084.0 82.028793 6792.0 90.046349 3082.0 91.054024 4542.0 103.054092 28270.0 105.070152 4872.0 115.054024 3170.0 116.049316 5053.0 117.057228 40399.0 118.041237 5438.0 128.049088 17782.0 130.028656 21868.0 130.065048 16730.0 132.044403 15313.0 133.064804 4615.0 136.051865 3829.0 136.185379 4323.0 142.028412 3788.0 143.036377 13894.0 144.044601 33513.0 145.051926 62960.0 146.03598 4490.0 151.67157 3929.0 156.043961 4637.0 157.052002 70318.0 158.023468 32958.0 158.059753 18601.0 162.054657 5904.0 165.053818 6107.0 172.03981 27750.0 173.046906 154322.0 181.112946 4658.0 188.070419 2461051.0 190.048981 5353.0 206.081024 2010063.0 219.019867 4912.0 228.934525 3491.0 229.096512 34598.0 234.075592 158718.0 235.098282 18671.0 249.078232 6802.0 250.086121 14240.0 252.066696 4690.0 260.068756 3328.0 263.093628 23144.0 264.064545 16025.0 264.101288 7603.0 265.072449 12246.0 266.080505 34685.0 266.113739 5395.0 267.089691 3579.0 276.064758 3843.0 277.070679 5681.0 278.079834 34444.0 279.089966 7018.0 279.124695 16965.0 280.05954 12948.0 280.095764 17496.0 292.060455 12421.0 293.067383 11129.0 293.101746 3770.0 294.075104 97012.0 294.11203 35386.0 295.084106 53447.0 296.093109 4401.0 296.127075 5256.0 297.09729 4566.0 306.074341 23393.0 307.083862 16981.0 308.054596 10600.0 308.091675 36594.0 309.098602 46921.0 310.106659 79864.0 311.114532 12799.0 321.100494 11086.0 322.068512 15131.0 322.10733 25401.0 323.07724 6480.0 324.084259 5072.0 324.122559 62084.0 336.085693 15937.0 337.094421 12231.0 338.101501 93121.0 352.117737 7246.0 353.12439 42738.0 399.118011 1859599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115825 PEPMASS=421.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxyisoquinolyl 4,5-dimethoxy-2-nitrophenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC INCHI=InChI=1S/C20H18N2O7/c1-26-15-7-11-5-6-21-19(12(11)8-16(15)27-2)20(23)13-9-17(28-3)18(29-4)10-14(13)22(24)25/h5-10H,1-4H3 INCHIAUX=YQHPOSDABMOWAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115825 SCANS=13391 60.585991 2368.0 92.356888 3362.0 117.088722 2984.0 136.18425 2586.0 238.177155 2658.0 253.659302 2218.0 293.067932 3500.0 308.092255 9344.0 323.079346 4894.0 336.086578 29068.0 337.092468 2702.0 347.834137 3029.0 352.11734 80278.0 375.106842 11169.0 421.099762 608728.0 421.251068 13584.0 423.872009 2936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115826 PEPMASS=482.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(3-piperidylpr opyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCCN1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H32ClN3O3/c1-19-23(18-26(32)29-13-6-16-30-14-4-3-5-15-30)24-17-22(34-2)11-12-25(24)31(19)27(33)20-7-9-21(28)10-8-20/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,29,32) INCHIAUX=NJXNGTJLEUQWSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115826 SCANS=13392 50.015518 73710.0 51.023529 24179.0 55.018349 21091.0 56.050159 5978.0 58.065521 33799.0 58.844601 5317.0 58.847351 4319.0 60.984459 11445.0 62.963551 23091.0 65.002769 6320.0 68.049019 4150.0 69.070236 10381.0 70.065598 41329.0 72.983917 4871.0 74.015297 11600.0 75.022949 104287.0 75.027191 4760.0 79.018044 117711.0 84.080856 31091.0 84.984207 4569.0 86.060204 23036.0 86.096497 129947.0 86.999702 684804.0 88.979362 5003.0 93.033203 21773.0 94.040176 6249.0 96.080811 24980.0 98.096367 1071065.0 99.067612 10142.0 108.020264 5747.0 109.991249 5027.0 110.999023 99027.0 111.043716 20114.0 112.112106 21842.0 113.071068 7565.0 114.994453 65621.0 124.11203 144130.0 125.015427 21604.0 126.127586 1056510.0 129.009964 198652.0 138.570831 27628.0 138.994354 24978252.0 139.420258 30122.0 140.991547 29082.0 143.153915 37171.0 153.139236 7632.0 157.005157 23955.0 159.067825 51848.0 160.075806 53025.0 169.133514 158197.0 172.075867 5786.0 173.083252 6290.0 174.091034 614137.0 186.09111 11851.0 188.107224 27890.0 196.053131 9524.0 197.036682 6374.0 201.078323 20926.0 214.086884 6664.0 215.116989 6462.0 220.01738 4663.0 227.211212 4835.0 232.075165 9513.0 243.114685 7253.0 248.070084 126051.0 255.043884 7079.0 258.135986 40657.0 262.086517 55577.0 263.093475 433929.0 266.036743 7458.0 267.044556 21785.0 270.068085 11846.0 277.10907 19186.0 282.031158 9842.0 283.038116 83018.0 296.046295 9958.0 297.054169 24604.0 298.023438 8329.0 298.062286 295414.0 312.077484 474037.0 322.061493 19565.0 379.122314 9107.0 397.130096 893965.0 399.142944 6951.0 482.219147 9061222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115827 PEPMASS=504.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(3-piperidylpr opyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCCN1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H32ClN3O3/c1-19-23(18-26(32)29-13-6-16-30-14-4-3-5-15-30)24-17-22(34-2)11-12-25(24)31(19)27(33)20-7-9-21(28)10-8-20/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,29,32) INCHIAUX=NJXNGTJLEUQWSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115827 SCANS=13393 146.227371 2564.0 153.488113 2679.0 165.136124 3736.0 174.275772 2665.0 209.511642 5281.0 312.810303 2907.0 504.201385 1366019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115828 PEPMASS=526.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(3-piperidylpr opyl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCCN1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H32ClN3O3/c1-19-23(18-26(32)29-13-6-16-30-14-4-3-5-15-30)24-17-22(34-2)11-12-25(24)31(19)27(33)20-7-9-21(28)10-8-20/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,29,32) INCHIAUX=NJXNGTJLEUQWSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115828 SCANS=13394 79.665077 2794.0 91.014427 2280.0 92.094223 2712.0 111.000526 3523.0 122.472542 2449.0 154.990097 25899.0 157.995392 2618.0 158.060913 5759.0 170.934036 2613.0 206.140198 3343.0 207.865601 15785.0 265.424225 2601.0 294.967377 3354.0 327.19754 5187.0 342.219299 25740.0 428.540375 3130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115829 PEPMASS=516.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(3-piperidylpr opyl)acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCCN1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H32ClN3O3/c1-19-23(18-26(32)29-13-6-16-30-14-4-3-5-15-30)24-17-22(34-2)11-12-25(24)31(19)27(33)20-7-9-21(28)10-8-20/h7-12,17H,3-6,13-16,18H2,1-2H3,(H,29,32) INCHIAUX=NJXNGTJLEUQWSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115829 SCANS=13395 57.178101 2152.0 61.988041 2582.0 65.091797 2442.0 79.792671 2298.0 82.02401 2790.0 82.409042 3679.0 92.391228 3091.0 104.296638 3725.0 104.304047 3283.0 118.669289 2925.0 146.961212 3371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115830 PEPMASS=303.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-hydroxy-4,6-dimethoxyphenyl)-2-(4-methoxyphenyl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(=O)c2c(O)cc(OC)cc2OC)cc1 INCHI=InChI=1S/C17H18O5/c1-20-12-6-4-11(5-7-12)8-14(18)17-15(19)9-13(21-2)10-16(17)22-3/h4-7,9-10,19H,8H2,1-3H3 INCHIAUX=ROJOJPXRGHLGTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115830 SCANS=13396 50.015751 6218.0 51.02364 6716.0 52.03157 8425.0 53.039089 4777.0 55.018299 6446.0 57.294331 4261.0 65.038963 42234.0 66.046768 20861.0 67.054649 25266.0 68.997627 8822.0 69.033821 6979.0 73.943718 4015.0 74.39254 4074.0 77.038712 37654.0 78.046623 102478.0 79.054497 150828.0 81.033882 22987.0 81.070221 54473.0 88.021393 5170.0 89.038277 4970.0 91.054367 617838.0 93.034019 5277.0 93.069946 81179.0 94.041359 62971.0 95.049309 110838.0 103.054558 10209.0 105.033531 26891.0 105.044792 21249.0 106.041389 65855.0 107.049057 43242.0 108.049156 7125.0 108.057083 82644.0 108.310371 4354.0 109.064827 777457.0 111.043701 7508.0 111.08017 6445.0 120.719856 26006.0 121.064819 20027552.0 121.4114 28289.0 122.036201 5375.0 124.051773 46915.0 125.059486 42934.0 133.961166 4794.0 134.03566 7199.0 135.044006 136097.0 135.053314 5535.0 136.051636 8748.0 137.059738 1083059.0 138.031799 5159.0 139.075317 155771.0 145.064911 5989.0 146.237473 4510.0 149.059738 4967436.0 151.038422 6487.0 151.076691 5629.0 152.046799 18456.0 153.054794 10024.0 153.068588 4293.0 155.070236 487464.0 159.064835 9677.0 163.039291 46885.0 165.054504 18991.0 165.069885 8157.0 166.025299 4955.0 167.070267 3627935.0 169.064133 4845.0 171.080154 18011.0 177.054382 5067.0 181.049469 196808.0 181.063751 9312.0 182.072647 7567.0 183.079651 5859.0 184.036514 6092.0 184.087387 6775.0 195.06514 1158578.0 197.096542 6714.0 199.075378 45194.0 210.067108 35214.0 211.075058 64526.0 212.081467 14360.0 213.091843 4874.0 214.56192 4489.0 225.090729 20775.0 227.070282 44726.0 227.106003 31061.0 239.069962 322831.0 241.085556 53966.0 242.09314 27539.0 243.100677 6878.0 247.203583 4415.0 254.093491 117361.0 255.064789 526020.0 257.116852 1122044.0 270.088013 148018.0 285.111725 1274853.0 303.122162 1963932.0 319.281982 4631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115831 PEPMASS=325.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-hydroxy-4,6-dimethoxyphenyl)-2-(4-methoxyphenyl)ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(=O)c2c(O)cc(OC)cc2OC)cc1 INCHI=InChI=1S/C17H18O5/c1-20-12-6-4-11(5-7-12)8-14(18)17-15(19)9-13(21-2)10-16(17)22-3/h4-7,9-10,19H,8H2,1-3H3 INCHIAUX=ROJOJPXRGHLGTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115831 SCANS=13397 56.965309 77761.0 65.039146 5481.0 70.980728 2528.0 73.948547 2524.0 77.015472 2429.0 77.545753 2872.0 79.054611 2645.0 91.054604 5150.0 92.374069 2652.0 100.927948 2696.0 103.054298 36480.0 107.048927 5436.0 119.048752 5282.0 121.028481 220503.0 121.06485 256349.0 122.032112 22676.0 122.067833 28339.0 131.04924 247982.0 131.058151 3167.0 132.052597 33939.0 147.043854 32504.0 171.056839 14079.0 173.095963 16741.0 179.085342 10793.0 180.042648 3121.0 189.04895 10577.0 201.00705 3139.0 207.079712 27111.0 209.66983 6072.0 225.090958 82146.0 226.094986 21898.0 229.03833 33588.0 241.038635 4360.0 247.048386 3404.0 250.594696 2823.0 255.017151 6464.0 257.117981 3524.0 267.137695 382067.0 268.141022 114263.0 269.143433 4687.0 299.095734 13355.0 300.029083 3242.0 300.098999 4415.0 301.037323 15601.0 304.063507 6039.0 304.103333 145606.0 304.605316 135276.0 305.10611 16487.0 311.021637 11386.0 313.108948 27701.0 313.610687 29953.0 314.011292 3973.0 314.108185 3306.0 319.048645 4204.0 323.056702 5728.0 323.096924 26851.0 324.100281 5570.0 324.615295 11999.0 325.104218 1134907.0 326.045349 6619.0 329.034119 31160.0 329.108734 3184.0 330.036865 11344.0 341.066833 38375.0 341.106903 11416.0 342.07251 3252.0 343.114349 11233.0 344.056396 51744.0 345.061066 15075.0 347.041687 12545.0 357.027435 4521.0 359.07962 316258.0 360.083038 98893.0 362.06842 18875.0 363.071625 10082.0 365.051331 4001.0 366.129822 20571.0 367.076813 4353.0 377.090546 243951.0 378.093903 68164.0 379.095154 4170.0 382.096313 27909.0 383.100891 11327.0 395.101288 38589.0 396.104553 11371.0 400.105682 19635.0 401.116699 2968.0 459.145966 12139.0 460.153351 3258.0 477.155884 11365.0 533.993652 3285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115832 PEPMASS=199.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115832 SCANS=13398 50.720711 4213.0 52.980331 3713.0 55.39959 4354.0 55.935009 4292.0 61.01112 10459.0 61.93454 3465.0 72.0448 4284.0 74.09668 84078.0 83.085617 4810.0 84.959846 21141.0 100.075417 19089.0 103.054367 26902.0 117.070053 4804.0 125.002838 4120.0 130.065201 60304.0 131.04895 374936.0 144.080215 22279.0 145.065109 6290.0 154.065353 30446.0 154.123474 9088.0 156.066895 39014.0 158.05986 225324.0 159.00592 20426.0 169.074493 7745.0 170.059189 7332.0 170.083893 92305.0 171.091385 1984510.0 172.075623 40644.0 174.984619 20332.0 175.983093 30345.0 180.981857 6130.0 181.075531 120658.0 182.060669 18804.0 182.084045 38737.0 182.117661 9598.0 183.055206 27143.0 184.06279 350538.0 198.0784 202682.0 199.086243 30435004.0 199.829971 4009.0 201.066971 14591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115833 PEPMASS=199.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115833 SCANS=13399 61.320061 2968.0 67.362877 3568.0 72.044617 6424.0 74.096741 79241.0 83.085571 5736.0 95.254288 4182.0 100.075638 21967.0 105.128197 3583.0 105.604317 3011.0 125.002663 5700.0 130.065109 6501.0 131.049088 63768.0 145.064713 4116.0 154.064621 4683.0 154.123215 4443.0 157.601593 3811.0 158.060257 47176.0 170.08429 8251.0 171.091507 548840.0 172.076004 13317.0 174.984863 14124.0 175.984543 20006.0 181.075226 38884.0 182.061935 3746.0 182.117096 5623.0 184.06311 72367.0 198.078247 52681.0 198.358505 26832.0 199.086456 17585304.0 199.818268 28793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115834 PEPMASS=199.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115834 SCANS=13400 52.626141 3970.0 55.05463 3626.0 56.360149 3650.0 61.011189 9630.0 72.044983 8222.0 74.096657 67135.0 83.085777 4590.0 84.959953 20202.0 85.472313 3753.0 100.07579 20100.0 103.054352 22449.0 125.001488 4134.0 130.065247 48026.0 131.048965 394541.0 144.08049 16236.0 145.06517 6753.0 154.065186 25753.0 156.067047 33244.0 158.059982 227086.0 159.005447 34824.0 169.074966 9152.0 170.083939 86265.0 171.091461 2070299.0 172.076416 43809.0 174.984192 7318.0 175.983826 21549.0 180.983093 5253.0 181.075668 134033.0 182.060379 17477.0 182.083664 37199.0 183.054626 26733.0 184.062866 334136.0 197.071304 18358.0 198.078171 170372.0 198.363419 28293.0 199.086288 30179906.0 199.813019 28500.0 201.065781 17464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115835 PEPMASS=197.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115835 SCANS=13401 55.978031 2071.0 58.787991 2165.0 82.413193 2400.0 92.39296 3153.0 99.179283 2440.0 104.303047 2838.0 136.230591 2754.0 169.077179 3609.0 182.048477 37219.0 196.064178 23927.0 197.072006 255634.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115836 PEPMASS=197.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115836 SCANS=13402 57.527328 2693.0 74.967537 2248.0 90.272873 2922.0 92.38253 2899.0 95.289139 3132.0 103.976646 4247.0 122.384354 2956.0 124.17746 2709.0 124.272476 2883.0 154.053833 31718.0 168.069534 64352.0 169.077316 135888.0 169.290451 3063.0 182.04892 582855.0 195.057022 3876.0 196.064636 467434.0 197.072388 3458819.0 212.273727 3035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115837 PEPMASS=197.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nccc2c1[nH]c1cc(O)ccc12 INCHI=InChI=1S/C12H10N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-6,14-15H,1H3 INCHIAUX=SATMZMMKDDTOSQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115837 SCANS=13403 53.58559 2861.0 61.98774 2780.0 68.995613 2460.0 69.882172 2620.0 92.376266 3141.0 103.976738 3241.0 143.061111 3942.0 154.053696 33046.0 157.966797 2781.0 168.069351 55982.0 169.077377 112195.0 182.048859 492307.0 195.056763 3439.0 196.064499 417195.0 197.072342 2808057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115838 PEPMASS=338.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-nitrophenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)-1,3-thiazole CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1 INCHI=InChI=1S/C18H15N3O2S/c22-21(23)16-7-5-14(6-8-16)17-12-24-18(19-17)20-10-9-13-3-1-2-4-15(13)11-20/h1-8,12H,9-11H2 INCHIAUX=OEDLAFZNROBKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115838 SCANS=13404 51.055988 2861.0 52.936798 2871.0 53.038979 3982.0 60.090919 3100.0 79.054382 40387.0 90.046211 4677.0 91.054199 47390.0 92.379128 3968.0 102.046204 51910.0 103.053963 30231.0 104.049263 5071.0 104.061623 14113.0 104.289436 3988.0 105.069733 638466.0 115.054047 163876.0 115.063553 3797.0 116.061867 11147.0 117.069656 726375.0 118.06469 6787.0 118.077538 3826.0 130.064926 7180.0 131.061386 4314.0 131.07254 5978.0 132.080261 32608.0 134.00708 5443.0 134.018036 65218.0 135.02594 7032.0 144.080673 12736.0 147.013626 6637.0 149.029053 16809.0 156.080627 7370.0 157.076019 3956.0 158.08371 7010.0 160.021179 20818.0 162.03685 4011.0 164.04039 17288.0 174.024094 45935.0 174.037857 3353.0 175.031601 6917.0 176.039871 144012.0 177.492828 3699.0 187.032379 16684.0 188.039551 85639.0 193.018967 5831.0 199.031876 11089.0 200.038437 3577.0 201.047852 5054.0 203.014328 11601.0 204.035065 86271.0 207.020996 4692.0 208.029694 15778.0 216.034164 6032.0 220.029648 1005901.0 220.638092 3467.0 222.032715 15339.0 223.003799 3732.0 230.095291 4829.0 232.029633 135498.0 234.032608 1417557.0 244.099915 3418.0 246.032272 12496.0 247.122803 5313.0 250.066727 4594.0 251.076721 15643.0 258.114227 4051.0 259.12207 61955.0 262.067139 39515.0 263.075348 41762.0 264.084015 6117.0 265.087952 3408.0 274.067902 3728.0 275.07547 14922.0 275.11554 4442.0 276.083252 31481.0 277.078217 4262.0 279.067566 3536.0 280.101929 7336.0 291.093536 40865.0 292.102386 22143.0 295.065277 210801.0 295.102692 7035.0 298.408966 3375.0 307.063568 13150.0 308.096527 39616.0 309.068451 74916.0 313.69693 3170.0 322.075989 40393.0 324.091736 1199270.0 326.097626 3611.0 336.079224 38893.0 338.094757 3341510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115839 PEPMASS=311.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-ethoxyphenyl)-N-(2-1,2,3,4-tetrahydroisoquinolylmethyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCN1CCc2ccccc2C1 INCHI=InChI=1S/C19H22N2O2/c1-2-23-18-10-6-5-9-17(18)19(22)20-14-21-12-11-15-7-3-4-8-16(15)13-21/h3-10H,2,11-14H2,1H3,(H,20,22) INCHIAUX=UXMKYLOOFICPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115839 SCANS=13405 65.038818 4876.0 69.857826 3905.0 77.038651 5099.0 79.054329 8618.0 86.096939 11400.0 91.054253 165373.0 92.395844 3932.0 93.069801 18082.0 103.05426 17021.0 104.310783 5597.0 105.069763 277428.0 115.053963 66651.0 117.069687 755950.0 118.064819 24595.0 118.076828 31109.0 119.085403 694800.0 121.028313 34723.0 121.064491 96235.0 128.061996 15593.0 129.069595 147275.0 130.064774 81167.0 131.072784 544652.0 132.080383 15693.0 133.084137 15568.0 134.09639 132122.0 144.080719 295265.0 145.088074 20804.0 146.096237 20921182.0 149.059631 67569.0 271.385437 4377.0 311.093903 5316.0 311.173584 15077.0 324.225922 4771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115840 PEPMASS=333.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-ethoxyphenyl)-N-(2-1,2,3,4-tetrahydroisoquinolylmethyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCN1CCc2ccccc2C1 INCHI=InChI=1S/C19H22N2O2/c1-2-23-18-10-6-5-9-17(18)19(22)20-14-21-12-11-15-7-3-4-8-16(15)13-21/h3-10H,2,11-14H2,1H3,(H,20,22) INCHIAUX=UXMKYLOOFICPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115840 SCANS=13406 54.232738 2532.0 73.9748 2294.0 91.054192 11930.0 105.069847 10965.0 115.053879 3670.0 117.069778 38091.0 118.687317 4034.0 119.085197 33830.0 129.069473 5494.0 131.072754 24764.0 144.080643 15124.0 146.096298 1096940.0 156.077988 16607.0 164.149658 2455.0 168.078537 4582.0 186.088638 24352.0 188.067978 426682.0 200.068008 297860.0 223.181259 2858.0 233.018143 2930.0 264.386139 2452.0 273.20639 2468.0 333.156708 219918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115841 PEPMASS=296.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-6-yloxy)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C17H13NO4/c18-17(20)10-21-12-6-7-15-13(8-12)14(19)9-16(22-15)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20) INCHIAUX=XTVNYVWMSJMVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115841 SCANS=13407 50.71505 4186.0 53.003071 5400.0 53.039082 5253.0 55.018429 23452.0 58.02919 74703.0 59.036999 142981.0 59.40358 4760.0 65.038986 870816.0 66.257187 4424.0 68.997513 25752.0 69.163902 4685.0 73.951302 5872.0 77.039062 9758.0 78.205727 4336.0 79.01828 10195.0 79.098038 4452.0 81.033791 23778.0 93.0336 590082.0 95.049187 190250.0 103.054153 155639.0 104.284897 5105.0 105.033478 634243.0 107.012718 54037.0 108.020576 155446.0 109.028343 40547.0 111.044121 97339.0 115.053596 7079.0 121.028412 3883779.0 127.038986 29650.0 129.022644 11654.0 129.033478 314873.0 135.007782 5193.0 136.014908 48366.0 137.023361 75539.0 139.039108 93381.0 139.054443 59416.0 141.069824 121352.0 149.023346 3887743.0 152.051285 5747.0 152.061874 243967.0 153.01796 74651.0 153.069962 126571.0 154.025986 473857.0 154.077728 18989.0 155.048874 11016.0 155.085251 37641.0 165.069839 706910.0 166.077316 87325.0 167.033813 1740076.0 167.085449 891803.0 169.03772 5862.0 169.064301 51496.0 176.062622 18840.0 177.01767 5553.0 177.069962 101863.0 178.077591 336481.0 179.085541 81689.0 181.048767 6392.0 181.064575 127525.0 182.073914 7039.0 183.080551 69775.0 185.045303 11164.0 192.057297 5127.0 193.064438 184017.0 194.07222 41959.0 195.080353 1658690.0 197.059326 50105.0 198.128296 4889.0 205.064041 29509.0 205.079071 7086.0 209.05928 33519.0 209.696762 6481.0 210.067383 1356339.0 211.074799 46659.0 221.059509 2206117.0 222.067871 22170.0 223.075134 4239606.0 227.072327 5033.0 237.054321 168796.0 238.062027 453736.0 239.069946 3691655.0 249.05394 44520.0 250.062561 22857.0 251.069916 6161455.0 254.056381 44178.0 262.087585 6866.0 279.029236 9609.0 279.064728 351190.0 296.091187 12396856.0 297.423859 5886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115842 PEPMASS=318.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-6-yloxy)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C17H13NO4/c18-17(20)10-21-12-6-7-15-13(8-12)14(19)9-16(22-15)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20) INCHIAUX=XTVNYVWMSJMVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115842 SCANS=13408 54.540829 3135.0 54.66328 3624.0 61.011002 15008.0 66.735458 3211.0 77.221947 2783.0 79.020889 3524.0 85.970619 3153.0 86.971764 3085.0 92.365646 4304.0 104.269676 3856.0 127.886337 3210.0 234.95166 6232.0 294.918457 13680.0 294.954895 35557.0 316.610046 6460.0 318.073212 8510024.0 319.549133 5507.0 336.082184 5541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115843 PEPMASS=296.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-6-yloxy)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C17H13NO4/c18-17(20)10-21-12-6-7-15-13(8-12)14(19)9-16(22-15)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20) INCHIAUX=XTVNYVWMSJMVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115843 SCANS=13409 53.039028 14772.0 53.898949 3124.0 55.23465 2971.0 56.77853 3053.0 58.02919 16500.0 59.036942 28489.0 60.55899 3335.0 62.4515 3227.0 65.038963 164315.0 68.997467 3215.0 81.033607 4557.0 93.033562 114710.0 95.049133 36536.0 103.054268 35556.0 104.321571 3881.0 105.033386 125842.0 107.012733 5318.0 108.02063 24699.0 109.028473 5781.0 111.044029 20810.0 115.05484 2994.0 121.02829 873391.0 127.038322 4048.0 129.033447 67734.0 136.01564 4541.0 137.023422 16302.0 139.038681 17158.0 139.05481 5952.0 141.069672 24109.0 149.023178 870597.0 152.061829 50954.0 153.018127 18434.0 153.069626 23652.0 154.025803 90921.0 155.085052 5770.0 165.069748 161037.0 166.077499 17772.0 167.033676 417554.0 167.085312 205932.0 168.964584 12919.0 169.064774 7319.0 177.069626 20564.0 178.07756 75945.0 179.085449 18263.0 181.064651 31529.0 183.080307 18793.0 193.064178 30644.0 194.072327 7787.0 195.080215 423326.0 196.684235 3425.0 197.059509 14281.0 209.060257 3980.0 210.06723 333080.0 211.075531 13472.0 221.059357 544173.0 222.067902 4372.0 223.074982 1085749.0 237.053986 42518.0 238.061981 127508.0 239.069794 926095.0 249.054398 3271.0 251.069794 1695940.0 254.055054 5447.0 262.086151 5639.0 279.06485 95974.0 294.782074 3907.0 296.091095 3428703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115844 PEPMASS=318.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-6-yloxy)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1 INCHI=InChI=1S/C17H13NO4/c18-17(20)10-21-12-6-7-15-13(8-12)14(19)9-16(22-15)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20) INCHIAUX=XTVNYVWMSJMVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115844 SCANS=13410 73.971313 2519.0 109.607422 2233.0 136.243271 2883.0 171.362732 2448.0 262.26236 2089.0 266.98938 2231.0 294.997803 2625.0 318.073059 2060443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115845 PEPMASS=304.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(SCC(O)=Nc2cccc(C)c2C)n1 INCHI=InChI=1S/C15H17N3O2S/c1-9-5-4-6-12(11(9)3)17-14(20)8-21-15-16-10(2)7-13(19)18-15/h4-7H,8H2,1-3H3,(H,17,20)(H,16,18,19) INCHIAUX=DQMCQMDBQANVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115845 SCANS=13411 55.018318 143567.0 55.021339 5448.0 64.516113 2868.0 67.018143 34172.0 71.990646 21423.0 72.937447 7519.0 79.054543 6326.0 82.390488 3695.0 84.044746 3797.0 91.054733 5469.0 96.044456 4607125.0 98.703407 3683.0 98.967682 3227.0 105.069794 39256.0 107.073029 42449.0 107.084953 25555.0 109.038986 3806.0 117.06945 5468.0 119.07309 4598.0 119.085503 7371.0 120.080582 5550.0 121.089012 3229.0 122.096336 692052.0 126.000443 57655.0 127.03228 15957.0 132.080688 6201.0 134.096344 129275.0 134.107224 6295.0 139.301041 3519.0 143.027222 139295.0 144.044495 6704.0 145.157059 3670.0 147.067444 27691.0 148.073929 3561.0 155.027267 2618118.0 156.313141 3924.0 160.075821 21310.0 162.091873 4589.0 180.888275 16762.0 181.085983 15064.0 183.022156 4253820.0 197.8909 23883.0 208.883301 20857.0 211.888901 3913.0 215.901566 13730.0 226.892548 33121.0 252.87178 7050.0 280.867279 22243.0 286.100067 25161.0 304.110779 304601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115846 PEPMASS=302.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(SCC(O)=Nc2cccc(C)c2C)n1 INCHI=InChI=1S/C15H17N3O2S/c1-9-5-4-6-12(11(9)3)17-14(20)8-21-15-16-10(2)7-13(19)18-15/h4-7H,8H2,1-3H3,(H,17,20)(H,16,18,19) INCHIAUX=DQMCQMDBQANVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115846 SCANS=13412 57.201061 2321.0 57.975121 46937.0 73.958832 2412.0 104.290688 2958.0 107.025101 9280.0 109.040619 40565.0 125.035744 4379.0 136.217773 3272.0 141.012741 56620.0 145.076996 215921.0 155.028152 33668.0 181.007599 3978.0 190.893204 2365.0 221.387787 2452.0 228.114212 255471.0 239.388611 2271.0 302.096558 29977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115847 PEPMASS=326.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(SCC(O)=Nc2cccc(C)c2C)n1 INCHI=InChI=1S/C15H17N3O2S/c1-9-5-4-6-12(11(9)3)17-14(20)8-21-15-16-10(2)7-13(19)18-15/h4-7H,8H2,1-3H3,(H,17,20)(H,16,18,19) INCHIAUX=DQMCQMDBQANVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115847 SCANS=13413 70.386032 2523.0 72.810837 2500.0 104.275429 3857.0 118.641197 3105.0 152.519165 2428.0 177.009338 11612.0 179.024887 14697.0 179.929031 2834.0 205.004059 223138.0 218.060852 3913.0 326.092834 2644434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115848 PEPMASS=605.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxy-6-methylpyrimidin-2-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(SCC(O)=Nc2cccc(C)c2C)n1 INCHI=InChI=1S/C15H17N3O2S/c1-9-5-4-6-12(11(9)3)17-14(20)8-21-15-16-10(2)7-13(19)18-15/h4-7H,8H2,1-3H3,(H,17,20)(H,16,18,19) INCHIAUX=DQMCQMDBQANVPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115848 SCANS=13414 54.819729 2791.0 55.223061 3092.0 57.975239 45762.0 66.739906 2675.0 82.391869 3627.0 92.37114 3381.0 107.025063 6534.0 108.124977 2828.0 109.040619 34562.0 125.035599 4002.0 141.012848 68901.0 145.077042 274852.0 155.028336 51370.0 181.008408 4574.0 228.114273 325850.0 302.096741 199400.0 328.243195 2880.0 474.466034 3124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115849 PEPMASS=455.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=VERAPAMIL CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115849 SCANS=13415 51.02335 6135.0 53.03896 6255.0 55.018341 10773.0 57.033951 23258.0 58.06554 833829.0 59.04958 6562.0 64.428146 3964.0 65.039307 31880.0 66.046799 26811.0 67.054527 27986.0 68.049591 4405.0 69.070198 6749.0 70.065468 22326.0 72.080742 8385.0 73.787659 4159.0 75.044434 6048.0 77.038933 17552.0 78.0467 18689.0 79.054443 706396.0 80.049637 25041.0 81.057449 24967.0 81.069992 28481.0 82.065117 4853.0 84.080917 148605.0 86.096603 68122.0 89.038963 6491.0 90.046211 8193.0 91.054199 212135.0 92.06189 10627.0 92.367233 4870.0 93.069946 41344.0 94.041351 20197.0 94.065163 53773.0 94.078148 6531.0 95.04892 38816.0 95.073013 6359.0 95.085587 47473.0 96.08075 181256.0 103.054047 554237.0 104.06189 96933.0 105.069778 1693140.0 106.040672 6212.0 107.048981 291617.0 107.072807 18524.0 107.085312 49239.0 108.056999 33345.0 108.080727 26818.0 109.064583 45573.0 110.096336 51678.0 115.054008 27995.0 117.069946 32594.0 118.041168 328273.0 118.647438 5287.0 119.041496 4269.0 119.048988 202625.0 120.056839 255463.0 121.064636 422120.0 122.035843 9427.0 122.07251 144532.0 122.096153 180459.0 123.043808 19022.0 123.080238 54976.0 123.104149 6990.0 124.051857 58451.0 131.048935 114536.0 132.056564 41594.0 133.064667 1137829.0 134.072449 933736.0 135.043884 737961.0 135.080231 512056.0 136.051636 121246.0 137.059631 138003.0 137.095596 37742.0 138.067352 122596.0 139.075165 90929.0 145.064545 9193.0 146.072205 58096.0 147.080215 17830.0 149.059494 135514.0 149.096359 5961.0 150.067398 5372500.0 151.075119 643876.0 152.08284 74724.0 159.08049 9383.0 162.067612 8396.0 163.075317 29013.0 164.082779 39376.0 165.090851 8170736.0 172.075409 9217.0 174.091446 8476.0 175.075043 25404.0 176.07016 43935.0 176.084732 5397.0 177.090759 448518.0 179.106674 18060.0 185.083359 8020.0 186.090836 25811.0 187.098831 80421.0 188.068985 7923.0 189.090134 5200.0 190.085709 28336.0 191.106445 95602.0 194.117157 9782.0 197.096069 9114.0 201.090591 9748.0 202.085342 76161.0 203.092773 65404.0 204.100342 7334.0 205.121017 6812.0 212.119049 26951.0 213.091309 9859.0 214.122086 25433.0 215.106384 9851.0 216.10231 33295.0 217.108719 62722.0 218.117188 193430.0 228.114105 25510.0 228.136795 5371.0 230.116867 25120.0 233.153488 27158.0 243.137131 61396.0 244.13266 26111.0 245.141037 48113.0 260.164124 363046.0 261.159363 100871.0 303.205963 528423.0 310.160004 5249.0 440.26593 6840.0 455.289551 8153290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115850 PEPMASS=477.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=VERAPAMIL CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC INCHI=InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 INCHIAUX=SGTNSNPWRIOYBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115850 SCANS=13416 54.54718 3607.0 62.714169 3231.0 70.065369 4738.0 81.974167 3288.0 104.276283 4465.0 150.067444 14492.0 151.074936 6346.0 159.041458 7901.0 164.083115 46321.0 165.09053 51297.0 177.090805 4377.0 185.392822 3939.0 187.072174 3349.0 213.461304 3531.0 303.20697 5011.0 434.218842 20244.0 450.260651 27190.0 462.248077 25460.0 470.011108 3875.0 474.578766 4743.0 477.271881 8361478.0 479.992584 5862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115851 PEPMASS=283.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H11FN2O2/c17-11-5-7-12(8-6-11)19-16(20)13-9-10-3-1-2-4-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=NDOCGWLMDSQAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115851 SCANS=13417 50.015701 5683.0 51.02343 21301.0 53.039009 15467.0 71.029411 4168.0 72.208878 3136.0 75.023209 7169.0 77.038879 25490.0 77.122978 2803.0 81.771927 2990.0 89.038803 29762.0 91.054314 22279.0 92.360077 3681.0 95.049026 6335.0 101.038513 3430.0 103.054314 7150.0 115.174797 3075.0 116.049454 331959.0 117.409019 3253.0 118.635643 4736.0 119.048973 6370.0 128.049423 1099167.0 129.044464 47404.0 134.060211 5205.0 136.185852 3704.0 144.044373 131454.0 145.027969 4552.0 146.060043 211144.0 152.539368 3039.0 169.075623 6138.0 171.032745 3898.0 172.039185 3934042.0 190.049683 1500178.0 197.863083 3745.0 213.065491 17263.0 217.076889 4162.0 227.060623 3845.0 236.074005 18093.0 237.081879 51948.0 238.06636 5413.0 245.002686 3617.0 247.066391 4284.0 264.067413 5059.0 265.076843 1571060.0 266.058807 5102.0 282.078217 4545.0 283.087372 2779644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115852 PEPMASS=281.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H11FN2O2/c17-11-5-7-12(8-6-11)19-16(20)13-9-10-3-1-2-4-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=NDOCGWLMDSQAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115852 SCANS=13418 51.147282 2163.0 52.136688 2419.0 60.5406 2223.0 65.257263 2049.0 65.998268 14380.0 73.959084 2742.0 79.09594 2572.0 104.292374 2862.0 106.413879 2609.0 110.041229 164478.0 117.034523 16448.0 118.662331 2969.0 123.31575 1939.0 129.539124 2344.0 142.0298 168945.0 144.045441 300704.0 147.417084 2373.0 170.024658 211535.0 171.032501 3373.0 188.035385 9874.0 214.013809 25924.0 216.921371 3320.0 233.563217 2767.0 237.0849 2981.0 262.05542 2901.0 280.985352 4613.0 281.073578 68604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115853 PEPMASS=305.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H11FN2O2/c17-11-5-7-12(8-6-11)19-16(20)13-9-10-3-1-2-4-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=NDOCGWLMDSQAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115853 SCANS=13419 59.36451 2233.0 62.389851 2329.0 73.941437 3338.0 84.959869 2909.0 86.669777 2105.0 92.20752 2273.0 92.362358 2419.0 115.964684 2029.0 122.784592 2139.0 127.151299 2144.0 132.70874 2198.0 156.207321 2150.0 185.370468 2393.0 287.918762 2335.0 301.287872 2279.0 305.069214 218499.0 305.137238 16646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115854 PEPMASS=317.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H11FN2O2/c17-11-5-7-12(8-6-11)19-16(20)13-9-10-3-1-2-4-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=NDOCGWLMDSQAFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115854 SCANS=13420 60.260201 2276.0 82.401413 2291.0 92.382263 3069.0 109.148933 2272.0 110.041054 9792.0 112.801018 2086.0 112.985657 120215.0 128.411774 2536.0 136.215256 2550.0 138.08606 2702.0 142.029953 13961.0 144.045975 27501.0 170.024719 11239.0 180.973145 15299.0 240.001953 2679.0 248.958176 2691.0 281.073151 35240.0 316.985352 16687.0 525.730225 2759.0 647.989502 2581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115855 PEPMASS=190.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxynonanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(O)C(N)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13) INCHIAUX=ICWOFXKZEXYLQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115855 SCANS=13421 53.0023 20725.0 53.039249 42443.0 55.05463 974309.0 55.38028 20899.0 56.0499 2291324.0 56.829571 20104.0 57.033981 118985.0 57.070259 1002866.0 58.06554 319296.0 59.049549 87255.0 60.044689 205807.0 65.038948 73209.0 66.778427 18663.0 67.054543 9530311.0 69.033661 18925.0 69.070221 992858.0 70.065407 991043.0 71.049393 1172238.0 72.081177 29862.0 74.023903 7433861.0 76.03952 115177.0 79.05442 85364.0 81.033928 37073.0 81.070023 1153222.0 83.085663 3105824.0 84.080948 461685.0 85.064888 50757.0 86.096291 22192.0 88.039383 78458.0 88.343781 19428.0 93.070023 36873.0 95.049217 110370.0 95.085449 248483.0 97.100777 25329.0 98.096207 118245.0 99.043983 37808.0 100.111847 42055.0 104.959892 20664.0 107.084991 177864.0 109.101013 8274868.0 112.075371 71499.0 114.127342 49959.0 125.095757 84297.0 126.12748 19361368.0 127.111549 576434.0 128.143158 94410.0 130.2509 20666.0 137.095825 161666.0 144.138016 14817216.0 154.122498 104821.0 155.106232 146184.0 167.15329 41470.0 172.132751 4875619.0 190.143265 2682025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115856 PEPMASS=188.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxynonanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(O)C(N)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13) INCHIAUX=ICWOFXKZEXYLQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115856 SCANS=13422 71.965973 3972.0 72.008759 4291763.0 73.980103 5604.0 74.024406 4803323.0 76.214622 3756.0 92.425591 4616.0 104.340912 4666.0 113.096481 4449.0 123.856857 4294.0 143.898941 5197.0 145.513443 3729.0 167.94368 4249.0 188.129242 2595205.0 205.586609 4298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115857 PEPMASS=172.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxynonanoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(O)C(N)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13) INCHIAUX=ICWOFXKZEXYLQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115857 SCANS=13423 51.694611 9311.0 53.039009 23850.0 55.054619 501784.0 56.049889 1641814.0 57.070278 798224.0 58.06554 191970.0 65.038887 57688.0 67.020363 10719.0 67.054543 5400676.0 69.033798 15298.0 69.07019 252250.0 70.065407 726779.0 71.049393 49827.0 71.085838 17282.0 71.929619 146434.0 72.080879 19586.0 72.232964 11024.0 72.937439 56263.0 74.023903 2214489.0 79.054443 61966.0 81.033821 20795.0 81.070023 625253.0 83.085663 1933640.0 84.080872 375720.0 88.039528 53882.0 89.939873 290923.0 91.054039 15166.0 93.06974 25122.0 95.049591 41045.0 95.085632 124073.0 96.081497 10877.0 97.101044 45039.0 98.059792 13386.0 98.096443 111530.0 99.044312 14602.0 107.085358 89935.0 107.950211 206869.0 109.10099 4189328.0 110.07235 10025.0 112.075409 59659.0 120.623779 11070.0 124.112213 13417.0 125.096207 57883.0 125.76403 11645.0 125.960793 124990.0 126.127472 16059441.0 127.111656 89515.0 128.142624 17528.0 130.966171 320499.0 137.096176 51187.0 144.138031 189992.0 148.9767 451526.0 154.122116 75381.0 155.106247 13034.0 167.153656 53756.0 171.992599 13464.0 172.132782 4373245.0 174.790375 11051.0 190.572159 12847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115858 PEPMASS=377.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxynonanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(O)C(N)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13) INCHIAUX=ICWOFXKZEXYLQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115858 SCANS=13424 59.445339 2059.0 71.301781 2167.0 72.008659 23280.0 74.024399 28099.0 92.427071 2311.0 93.385674 2117.0 107.401627 2158.0 113.738281 2742.0 140.571579 2263.0 169.13945 2389.0 188.128723 68878.0 208.88504 4828.0 208.908188 6907.0 239.671722 2435.0 689.143982 2409.0 753.724731 2251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115859 PEPMASS=295.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methoxyphenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O3/c1-21-13-8-6-12(7-9-13)19-17(20)14-10-11-4-2-3-5-15(11)22-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=XBIGUQRVKDBRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115859 SCANS=13425 50.015759 6303.0 51.023449 14950.0 51.345871 3589.0 51.635521 3971.0 51.914371 3177.0 53.039169 5914.0 75.02327 3303.0 77.038757 32351.0 84.959991 4844.0 89.038452 38401.0 90.976624 5279.0 91.054321 21563.0 92.025543 4936.0 94.351723 3475.0 95.048981 13689.0 101.038483 4398.0 105.033607 4057.0 108.044823 3953.0 116.049294 362891.0 119.048363 6378.0 123.067909 6208.0 124.075401 4621.0 128.049332 1199625.0 128.475006 3786.0 129.044754 33544.0 134.060181 7527.0 144.044205 133582.0 145.027863 6205.0 146.059952 235286.0 148.393158 3934.0 169.07579 7861.0 172.039047 4775860.0 190.049576 1453649.0 213.065369 24353.0 232.096252 8538.0 233.070099 18697.0 234.078339 3167943.0 235.062775 13545.0 235.085739 4096.0 245.070328 7444.0 246.078232 16122.0 247.08609 14498.0 249.102066 8333.0 262.073181 415665.0 277.096588 1868736.0 278.080597 20232.0 295.107147 4365203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115860 PEPMASS=293.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methoxyphenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O3/c1-21-13-8-6-12(7-9-13)19-17(20)14-10-11-4-2-3-5-15(11)22-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=XBIGUQRVKDBRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115860 SCANS=13426 54.075432 2278.0 55.959019 2478.0 65.014427 4501.0 65.998108 16026.0 66.773376 3010.0 101.334953 2228.0 104.332298 2582.0 107.037613 84685.0 117.034599 31890.0 118.708267 2504.0 122.06105 17924.0 142.029709 151434.0 144.045456 521012.0 153.063217 2597.0 169.627243 2515.0 170.024734 204902.0 171.032654 30472.0 188.034866 11427.0 214.014374 23837.0 259.050537 2530.0 274.076263 3036.0 293.093201 112035.0 306.363495 2457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115861 PEPMASS=317.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-iminochromen-3-yl)-N-(4-methoxyphenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1 INCHI=InChI=1S/C17H14N2O3/c1-21-13-8-6-12(7-9-13)19-17(20)14-10-11-4-2-3-5-15(11)22-16(14)18/h2-10,18H,1H3,(H,19,20) INCHIAUX=XBIGUQRVKDBRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115861 SCANS=13427 55.187038 2632.0 59.95837 2072.0 61.062691 2078.0 79.054321 2268.0 91.053886 4701.0 97.939468 2320.0 104.337799 2585.0 118.064796 13151.0 119.068459 13626.0 141.012955 3282.0 163.298752 2412.0 164.070145 2366.0 165.073746 2689.0 176.620255 2638.0 179.08345 3789.0 180.088181 3241.0 194.104126 10863.0 207.09935 19548.0 232.116318 10543.0 233.117874 20985.0 261.359344 2704.0 281.100006 4981.0 299.110657 9962.0 300.122528 5724.0 317.08902 1421158.0 358.114319 9658.0 423.06427 2654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115862 PEPMASS=371.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-5,7-dimethylpyridino[2,3-d]pyrimidin-2-ylthio)-N-(2-methoxyphenyl )acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc(O)c2c(C)cc(C)nc2n1 INCHI=InChI=1S/C18H18N4O3S/c1-10-8-11(2)19-16-15(10)17(24)22-18(21-16)26-9-14(23)20-12-6-4-5-7-13(12)25-3/h4-8H,9H2,1-3H3,(H,20,23)(H,19,21,22,24) INCHIAUX=NRXSOJCEFCETIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115862 SCANS=13428 73.06749 3796.0 79.054466 15982.0 80.05011 6070.0 88.212677 3367.0 91.05426 6957.0 92.049599 4864.0 92.389893 5327.0 93.057426 12674.0 94.041718 4386.0 94.065323 7065.0 104.049477 14755.0 104.300911 3436.0 106.06517 93830.0 108.044937 5161.0 109.064873 16990.0 119.06044 78753.0 120.044373 35399.0 121.052299 81710.0 121.063728 10590.0 122.060333 4830.0 123.06797 25978.0 124.07547 15778.0 132.044739 39010.0 133.052277 14540.0 133.075806 4222.0 134.060013 19085.0 136.075668 96262.0 146.071045 26361.0 147.078674 4133.0 149.048355 4041.0 149.07103 38311.0 150.055283 8387.0 152.070618 308156.0 161.070923 1476703.0 162.05513 14479.0 162.079498 4535.0 163.032242 55172.0 164.083664 5529.0 168.065369 13121.0 174.066162 835380.0 176.082581 16271.0 179.081619 83710.0 181.043076 6292.0 189.089371 21119.0 190.074326 14809.0 191.027298 2437078.0 192.076294 77897.0 193.04303 18069.0 202.042068 7109.0 203.028412 6997.0 206.037689 6690.0 220.053833 2013261.0 222.070084 6720.0 247.043365 4558.0 248.048599 5331886.0 360.332916 4228.0 371.115723 27169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115863 PEPMASS=369.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-5,7-dimethylpyridino[2,3-d]pyrimidin-2-ylthio)-N-(2-methoxyphenyl )acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc(O)c2c(C)cc(C)nc2n1 INCHI=InChI=1S/C18H18N4O3S/c1-10-8-11(2)19-16-15(10)17(24)22-18(21-16)26-9-14(23)20-12-6-4-5-7-13(12)25-3/h4-8H,9H2,1-3H3,(H,20,23)(H,19,21,22,24) INCHIAUX=NRXSOJCEFCETIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115863 SCANS=13429 57.975182 221847.0 71.587837 2283.0 92.395348 3758.0 104.303749 4132.0 107.037292 5217.0 130.040955 3648.0 132.032883 50418.0 136.238159 2776.0 136.931671 5833.0 147.05632 47837.0 164.926788 11548.0 174.067322 36607.0 174.955872 2958.0 184.051147 16878.0 190.062134 25335.0 205.031204 20370.0 206.039398 78888.0 218.03923 49119.0 219.046387 5136.0 219.065735 35204.0 220.054947 172371.0 237.090012 4133.0 246.033615 26356.0 253.87767 2444.0 263.093842 357571.0 279.088715 324419.0 280.096436 282154.0 295.119934 881917.0 369.102539 134328.0 369.155579 3845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115864 PEPMASS=393.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-5,7-dimethylpyridino[2,3-d]pyrimidin-2-ylthio)-N-(2-methoxyphenyl )acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc(O)c2c(C)cc(C)nc2n1 INCHI=InChI=1S/C18H18N4O3S/c1-10-8-11(2)19-16-15(10)17(24)22-18(21-16)26-9-14(23)20-12-6-4-5-7-13(12)25-3/h4-8H,9H2,1-3H3,(H,20,23)(H,19,21,22,24) INCHIAUX=NRXSOJCEFCETIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115864 SCANS=13430 82.407784 2732.0 84.959923 2778.0 86.034447 2544.0 113.759598 3207.0 242.035889 23520.0 244.050415 10893.0 270.030518 550649.0 288.042389 6538.0 311.056427 11541.0 319.116516 6607.0 393.098846 2618423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115865 PEPMASS=346.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(methylethoxy)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2OC(C)C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-12(2)25-15-9-7-6-8-14(15)20-19(21)13-10-16(22-3)18(24-5)17(11-13)23-4/h6-12H,1-5H3,(H,20,21) INCHIAUX=WKLLDVPBVWIAJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115865 SCANS=13431 51.023689 4602.0 53.03912 49231.0 65.038887 19499.0 66.046738 5534.0 67.018372 2718.0 67.054352 9030.0 68.997581 3007.0 69.033821 9896.0 71.049438 3132.0 73.942642 2657.0 75.044411 15015.0 77.038986 4063.0 79.054543 115730.0 80.049873 25884.0 81.033737 79196.0 81.070152 66049.0 81.075043 5355.0 85.028976 4300.0 90.899452 3050.0 91.054199 6203.0 93.033722 12426.0 94.04158 23318.0 95.049133 23296.0 96.057037 61950.0 97.566963 3194.0 99.044197 4153.0 104.269188 3607.0 105.033333 6075.0 107.04911 6123.0 108.044296 65376.0 108.056801 28429.0 109.028488 17844.0 109.064796 107089.0 111.080429 23287.0 113.023407 21828.0 113.059639 21644.0 118.637543 3401.0 121.028412 18979.0 122.02681 3501.0 122.036217 72729.0 122.209473 2925.0 123.044563 13536.0 124.041641 5150.0 124.051903 152817.0 125.060013 4380.0 128.046677 34016.0 136.039688 22087.0 137.02301 30026.0 138.067734 19405.0 139.039444 32238.0 139.075302 228962.0 141.018463 32840.0 143.070465 13275.0 151.039047 42272.0 152.046707 334525.0 154.062378 255166.0 156.041687 66723.0 167.070282 3436.0 169.085876 32670.0 180.041626 3422.0 184.036789 30420.0 185.080627 15973.0 195.065155 2598139.0 220.601974 3474.0 304.117432 181425.0 346.165619 14853.0 367.285126 2861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115866 PEPMASS=368.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(methylethoxy)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2OC(C)C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-12(2)25-15-9-7-6-8-14(15)20-19(21)13-10-16(22-3)18(24-5)17(11-13)23-4/h6-12H,1-5H3,(H,20,21) INCHIAUX=WKLLDVPBVWIAJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115866 SCANS=13432 50.13039 2023.0 51.066601 2186.0 56.965248 5896.0 63.309811 2270.0 67.288307 2023.0 104.276459 3157.0 118.644569 2747.0 124.784592 2136.0 126.452179 2350.0 144.107147 2394.0 209.990158 10035.0 314.461792 2309.0 326.100159 4512.0 345.050964 2844.0 368.146545 934524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115867 PEPMASS=280.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Roemerine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3 INCHI=InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1 INCHIAUX=JCTYWRARKVGOBK-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115867 SCANS=13433 54.301769 3726.0 55.018059 6721.0 58.06538 8701.0 61.214409 3644.0 87.849182 4280.0 103.635963 4132.0 118.65136 4817.0 136.202988 5664.0 136.215408 5278.0 139.055054 7075.0 152.061874 18420.0 153.069702 21857.0 163.054443 13783.0 165.06958 134962.0 167.085236 7660.0 176.061523 32451.0 177.069687 73979.0 178.077408 647955.0 179.085205 646161.0 181.06456 18983.0 189.069168 233480.0 190.077408 686322.0 190.401352 7760.0 191.085205 9119905.0 191.774551 5330.0 192.092255 20597.0 193.064499 43583.0 193.100769 678551.0 194.071136 5900.0 195.080109 10333.0 200.061401 5225.0 200.645538 4879.0 201.06958 115619.0 202.077301 496613.0 203.085159 1136970.0 204.092194 31770.0 205.064423 256423.0 205.098618 55325.0 206.072372 109575.0 207.080109 684650.0 217.064346 9520.0 218.072235 107041.0 218.240341 5277.0 219.080063 6567518.0 220.086761 53674.0 221.059814 82191.0 221.09549 346618.0 222.067719 63230.0 223.074615 5048.0 229.075577 470282.0 230.072083 25131.0 231.079636 259757.0 232.087891 101254.0 233.059021 7248.0 233.095261 23297.0 234.067276 76121.0 235.074768 7274.0 237.090347 110046.0 247.075256 99951.0 248.08287 87436.0 249.090469 13114709.0 250.114105 16664.0 251.104904 10297.0 263.104187 9996.0 278.918274 5302.0 280.132568 6007136.0 281.351685 5771.0 294.152191 5860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115868 PEPMASS=254.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=triamterene CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1[nH]c2nc(=N)c(-c3ccccc3)nc-2c(N)[nH]1 INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115868 SCANS=13434 55.92828 5301.0 60.539951 4577.0 61.342899 16191.0 61.34655 9770.0 64.504883 4559.0 67.029541 9808.0 72.937477 25380.0 80.253281 4674.0 82.040337 24396.0 84.05011 5103.0 92.024513 89093.0 92.379478 5364.0 94.201782 5050.0 104.0494 1173950.0 107.035362 23319.0 116.049263 61583.0 116.05751 6620.0 117.528374 5460.0 118.654808 6677.0 124.062927 8402.0 131.06044 6405.0 132.044449 8338.0 134.046539 63492.0 134.056534 7684.0 141.044434 48800.0 142.052338 24898.0 143.060287 421680.0 158.070557 36923.0 161.071182 51853.0 168.05545 580206.0 170.070557 8766.0 176.066849 7777.0 180.552658 5719.0 183.066483 121724.0 185.082108 175015.0 186.065948 322108.0 187.069427 10678.0 187.245987 5458.0 193.050385 22760.0 195.066376 1502546.0 210.077255 729284.0 212.092865 1181571.0 213.025833 238400.0 213.076599 227607.0 213.526917 28241.0 220.061966 135430.0 222.030731 108377.0 222.531464 5457.0 227.103592 606205.0 233.539597 21603.0 235.070938 7125.0 237.088028 14679013.0 238.071396 42146.0 238.096771 17957.0 239.092636 7269.0 252.098251 57435.0 253.107651 28322.0 254.114441 34970516.0 255.098236 333034.0 257.995056 123310.0 259.000732 7188.0 271.975616 8904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115869 PEPMASS=507.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=triamterene CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1[nH]c2nc(=N)c(-c3ccccc3)nc-2c(N)[nH]1 INCHI=InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19) INCHIAUX=FNYLWPVRPXGIIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115869 SCANS=13435 55.308399 2176.0 62.697769 2470.0 92.377182 2513.0 104.049408 6189.0 104.283287 3180.0 104.29023 2665.0 104.82888 2844.0 124.693527 2884.0 136.211227 2980.0 139.296432 2435.0 157.971802 2903.0 195.066605 4525.0 210.078629 3384.0 212.092606 3189.0 237.088043 95329.0 254.114594 528842.0 292.339539 2758.0 383.646545 2906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115870 PEPMASS=396.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-{[4-(4-chlorophenoxy)phenyl]amino}propan-1- one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18ClNO4/c23-16-2-6-18(7-3-16)28-19-8-4-17(5-9-19)24-12-11-20(25)15-1-10-21-22(13-15)27-14-26-21/h1-10,13,24H,11-12,14H2 INCHIAUX=AEYDCLVYMODTOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115870 SCANS=13436 53.03907 14527.0 55.018372 3413.0 60.53677 3058.0 65.038986 69102.0 78.046547 16652.0 92.049568 39593.0 92.378067 4455.0 93.033707 27343.0 95.049263 7775.0 98.999481 53386.0 100.005417 3092.0 104.041161 5231.0 104.049347 322790.0 105.057243 682065.0 111.044113 45990.0 112.007683 4363.0 120.044449 12864.0 121.051826 7019.0 125.014923 7142.0 126.994377 125111.0 134.061462 3755.0 137.046997 212618.0 141.069824 38000.0 149.023453 55908.0 152.061569 37986.0 164.045959 4065.0 164.642166 2954.0 165.054489 87924.0 168.020554 4431.0 168.056793 48735.0 168.080811 5577.0 169.064438 27404.0 169.089279 4562.0 170.072052 56826.0 172.73259 3157.0 175.031738 23546.0 176.038177 20041.0 176.517776 3379.0 196.075394 34218.0 197.08223 24695.0 204.033371 119721.0 204.054749 4799.0 230.036804 6448.0 231.043686 6524.0 232.052002 8123180.0 233.055618 25597.0 266.683716 4783.0 273.079468 5263.0 396.09491 31869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115871 PEPMASS=395.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-{[4-(4-chlorophenoxy)phenyl]amino}propan-1- one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18ClNO4/c23-16-2-6-18(7-3-16)28-19-8-4-17(5-9-19)24-12-11-20(25)15-1-10-21-22(13-15)27-14-26-21/h1-10,13,24H,11-12,14H2 INCHIAUX=AEYDCLVYMODTOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115871 SCANS=13437 55.018188 2910.0 56.900509 2332.0 62.396198 2267.0 65.038643 3093.0 73.725014 2511.0 75.044083 2909.0 78.091614 2425.0 80.947983 2651.0 104.049026 11548.0 105.057358 31122.0 108.04422 11246.0 117.057121 3716.0 117.294823 2189.0 118.065681 3141.0 119.048729 3713.0 120.044067 12689.0 121.02832 4565.0 122.036057 57542.0 126.994728 4072.0 135.201263 2740.0 137.046173 2830.0 147.043839 5691.0 149.023178 96093.0 150.026367 34342.0 151.038696 2946.0 164.046524 190162.0 219.044037 38310.0 230.035995 13510.0 231.044556 81961.0 231.084213 9661.0 232.051987 715879.0 245.059372 15216.0 376.072083 25387.0 383.40152 2626.0 395.090912 431371.0 715.10199 2890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115872 PEPMASS=454.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[d]1,3-dioxolen-5-yl)-3-{[4-(4-chlorophenoxy)phenyl]amino}propan-1- one CollisionEnergy:205060" [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18ClNO4/c23-16-2-6-18(7-3-16)28-19-8-4-17(5-9-19)24-12-11-20(25)15-1-10-21-22(13-15)27-14-26-21/h1-10,13,24H,11-12,14H2 INCHIAUX=AEYDCLVYMODTOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115872 SCANS=13438 91.838272 2287.0 104.297478 2656.0 112.985428 9194.0 113.988403 5231.0 118.663498 2934.0 135.546417 2465.0 157.989197 2442.0 278.074707 2398.0 410.114929 25626.0 454.106659 22869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115873 PEPMASS=342.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-5-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)ncn3C)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-9-12(5-6-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=IVDMIURLYGNWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115873 SCANS=13439 55.597328 3026.0 65.03891 4490.0 66.350388 3097.0 69.034103 3695.0 79.05452 33897.0 80.049789 7975.0 81.03347 5357.0 91.054207 7846.0 92.401993 5033.0 95.049362 3728.0 105.03347 8618.0 105.045113 3979.0 107.049217 18231.0 108.044533 39389.0 109.028343 3990.0 109.065331 3822.0 110.035927 5010.0 111.043541 4284.0 120.068062 17179.0 121.028069 15054.0 121.075844 20118.0 125.059891 22466.0 127.038971 5126.0 131.059769 5786.0 132.055557 48747.0 133.02861 14574.0 133.039062 4961.0 133.063583 6356.0 133.075851 4200.0 134.036118 5448.0 135.043945 890083.0 136.243515 3723.0 137.023117 94122.0 138.031372 6730.0 139.075623 8410.0 142.026291 6661.0 142.292206 3190.0 146.071274 70574.0 146.619598 5962.0 147.078995 3504114.0 147.541901 4423.0 148.064224 6431.0 148.086761 134853.0 149.023361 8338.0 149.070801 318324.0 151.038513 31778.0 152.046082 8330.0 153.055069 6523.0 154.062454 13789.0 155.033997 5553.0 158.071472 4362.0 163.038757 456270.0 164.058716 4257.0 165.017822 47927.0 171.065262 24626.0 173.29921 3434.0 174.066071 195323.0 179.033737 21279.0 181.049332 707399.0 195.064789 83743.0 200.081924 20087.0 204.063889 4676.0 212.081619 7801.0 213.090057 43853.0 220.0867 16062.0 222.102417 18515.0 224.082047 4180.0 224.116425 5029.0 224.99379 4104.0 226.096954 22288.0 234.103973 8172.0 236.080795 7681.0 237.090164 19215.0 238.097031 343710.0 240.076035 4876.0 241.084305 4619.0 248.081436 5143.0 250.097107 78874.0 251.072601 4345.0 251.105743 5035.0 252.07692 32516.0 252.112564 65579.0 253.121078 3986.0 254.091599 20822.0 256.106598 38058.0 262.096802 20538.0 264.076294 14054.0 265.08493 17900.0 266.091797 144231.0 268.10733 52359.0 269.080322 6759.0 278.091766 31794.0 279.097931 7863.0 280.107422 325545.0 281.113098 7696.0 282.086029 25962.0 283.09314 30205.0 284.102478 202368.0 290.091431 37055.0 292.071747 15724.0 292.107117 6156.0 294.087128 48997.0 296.102325 648133.0 297.07373 5519.0 298.081665 210531.0 298.118561 222605.0 308.102295 437553.0 309.110443 7111.0 310.081696 209686.0 310.118805 15051.0 311.091431 5146.0 312.097137 1582761.0 313.105499 22184.0 324.098145 20247.0 326.112732 849318.0 327.122437 33903.0 340.515625 7182.0 342.144135 5199633.0 343.78479 4639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115874 PEPMASS=364.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-5-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)ncn3C)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-9-12(5-6-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=IVDMIURLYGNWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115874 SCANS=13440 75.996857 2541.0 83.37014 2668.0 84.020027 2269.0 89.789062 2385.0 118.680153 2945.0 123.178329 2357.0 248.579849 2672.0 278.689056 2572.0 313.559814 2459.0 316.511841 2537.0 329.726227 2460.0 364.126129 289135.0 382.136932 64901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115875 PEPMASS=340.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-5-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)ncn3C)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-9-12(5-6-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=IVDMIURLYGNWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115875 SCANS=13441 62.123329 2124.0 77.637291 2077.0 82.419273 2630.0 90.380997 2200.0 104.30957 2732.0 109.029373 4906.0 116.255623 2701.0 118.682091 2406.0 137.024689 18733.0 153.019882 2160.0 155.035782 4580.0 158.036209 3317.0 163.998825 4464.0 224.978058 2343.0 247.889084 2429.0 266.058319 12443.0 294.053925 12155.0 295.059753 25335.0 309.076172 4342.0 310.084564 21367.0 324.09726 3556.0 325.107147 21249.0 340.13092 135380.0 340.177948 5047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115876 PEPMASS=386.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-5-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)ncn3C)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-9-12(5-6-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=IVDMIURLYGNWDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115876 SCANS=13442 51.414478 2024.0 82.4403 2324.0 106.732048 2056.0 119.396141 2196.0 215.743851 2474.0 241.330383 2282.0 340.129791 2837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115877 PEPMASS=345.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methoxy-4-{[2-(4-methoxyphenyl)benzimidazolyl]methyl}benzene CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1 INCHI=InChI=1S/C22H20N2O2/c1-25-18-11-7-16(8-12-18)15-24-21-6-4-3-5-20(21)23-22(24)17-9-13-19(26-2)14-10-17/h3-14H,15H2,1-2H3 INCHIAUX=YDUZZETWBAQFAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115877 SCANS=13443 50.01564 6186.0 51.023369 5953.0 51.030972 3815.0 52.03133 5512.0 55.018269 4357.0 56.890301 3364.0 63.023232 4724.0 65.038834 32722.0 66.744781 3938.0 77.03894 20365.0 78.046509 166397.0 78.05162 7884.0 79.017303 3981.0 79.055092 3845.0 81.033562 19499.0 90.046417 6426.0 91.054237 411831.0 92.381607 4051.0 93.070107 39451.0 95.049271 59663.0 103.054153 7545.0 104.08416 3634.0 105.044296 21137.0 106.040993 61786.0 107.048576 7010.0 121.064636 17410346.0 123.045609 4417.0 166.123169 5874.0 345.158783 901687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115878 PEPMASS=689.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methoxy-4-{[2-(4-methoxyphenyl)benzimidazolyl]methyl}benzene CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1 INCHI=InChI=1S/C22H20N2O2/c1-25-18-11-7-16(8-12-18)15-24-21-6-4-3-5-20(21)23-22(24)17-9-13-19(26-2)14-10-17/h3-14H,15H2,1-2H3 INCHIAUX=YDUZZETWBAQFAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115878 SCANS=13444 52.1605 2910.0 54.177059 3331.0 66.705887 2850.0 66.741653 2954.0 66.869743 3160.0 82.398041 3896.0 107.282471 2938.0 121.064667 471975.0 148.924011 3310.0 154.153992 2688.0 162.046204 3218.0 267.539124 3090.0 316.711792 3326.0 345.158661 153388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115879 PEPMASS=400.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Demissidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC43C)N2C1 INCHI=InChI=1S/C27H45NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21-,22-,23+,24-,25-,26-,27-/m0/s1 INCHIAUX=JALVTHFTYRPDMB-HRRTYWNUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115879 SCANS=13445 52.767262 5486.0 55.054649 104030.0 56.04985 369786.0 57.07021 7216.0 58.065479 40404.0 65.038841 6663.0 67.054527 207697.0 69.070137 208459.0 70.065392 171228.0 77.038307 6597.0 79.054367 189146.0 81.07 617136.0 82.065407 9598.0 83.085487 43627.0 83.48658 5191.0 84.08091 170065.0 84.086563 6603.0 89.54895 5294.0 91.054153 82565.0 93.069801 193354.0 95.079247 10870.0 95.085487 198939.0 96.080681 30501.0 97.101067 12495.0 98.096313 11952632.0 105.06971 190708.0 107.08532 298814.0 107.09359 7337.0 109.100937 228963.0 112.111526 12944.0 113.907677 5459.0 117.069733 15221.0 118.268066 6205.0 119.085342 133350.0 121.100861 158679.0 123.080963 6953.0 123.116753 37378.0 124.111671 11745.0 126.127457 688140.0 128.143555 11132.0 129.068436 6944.0 131.08519 57963.0 133.100769 125697.0 135.116302 101971.0 137.131973 9079.0 142.160706 6654.0 145.100754 105615.0 146.413498 6518.0 147.11644 279738.0 149.132233 96199.0 150.128235 9907.0 151.111023 12213.0 152.142914 8495.0 157.100571 9870.0 159.116653 167286.0 161.13208 1007423.0 163.111954 15035.0 163.147552 28520.0 166.157516 7574.0 171.115921 15302.0 173.131744 90474.0 175.147598 32928.0 185.131729 31314.0 187.148087 46728.0 189.161285 6769.0 199.148224 47370.0 201.16301 11958.0 210.84407 13645.0 213.163971 30592.0 215.18042 9381.0 227.179031 11816.0 255.210037 150553.0 273.218109 46919.0 382.343475 31278.0 384.326355 28895.0 384.685181 13425.0 398.27887 10631.0 400.35614 49285652.0 402.439728 10753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115880 PEPMASS=280.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(8-Methyl-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazol-3-yl)propionitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)c1c3n2CCN(CCC#N)C3CCC1 INCHI=InChI=1S/C18H21N3/c1-13-6-7-16-15(12-13)14-4-2-5-17-18(14)21(16)11-10-20(17)9-3-8-19/h6-7,12,17H,2-5,9-11H2,1H3 INCHIAUX=HWJBOELNKXRKJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115880 SCANS=13446 52.851551 2717.0 56.04995 40492.0 58.065559 15443.0 58.417912 2960.0 68.049858 26868.0 78.03418 13691.0 79.054588 3903.0 83.060516 3807.0 88.803017 2730.0 95.06044 32240.0 96.044617 10198.0 97.076157 48366.0 105.069977 5146.0 118.065323 3154.0 129.070068 4316.0 142.076599 3562.0 143.085114 4934.0 144.080597 31374.0 146.096512 19488.0 154.064957 6085.0 156.080887 21687.0 157.088501 358569.0 158.096283 12637.0 167.07251 13186.0 168.080322 28975.0 169.088226 58888.0 169.102554 5659.0 170.096237 89696.0 171.104385 26053.0 177.504684 2647.0 180.080383 13286.0 181.088608 30007.0 182.096115 140786.0 183.104111 78265.0 184.111969 758250.0 185.119843 223337.0 185.13884 4549.0 186.127304 58627.0 194.096008 4863.0 195.104294 32487.0 196.111984 45137.0 197.103058 4626.0 197.120239 100215.0 198.128265 334911.0 200.142471 5295.0 208.111252 18562.0 210.105881 4664.0 210.127686 90506.0 211.122498 213111.0 212.143616 319117.0 222.12648 3869.0 225.138397 133447.0 237.137665 14206.0 239.1539 263917.0 240.161713 291557.0 252.147171 4146.0 263.15329 4437.0 273.007599 3001.0 274.197449 2884.0 280.108612 66587.0 280.180389 1413401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115881 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115881 SCANS=13447 50.01564 29667.0 51.02335 6338.0 52.838612 4597.0 53.002708 5021.0 53.039108 27774.0 55.018261 57704.0 56.96524 4716.0 65.038948 284974.0 68.993263 6290.0 68.997498 156491.0 77.038773 48452.0 81.033607 64520.0 84.959587 7317.0 89.03894 19637.0 91.054314 474236.0 93.028061 4505.0 93.033531 361729.0 95.049171 1043829.0 103.054176 5192.0 105.03315 8333.0 105.044853 57861.0 111.043999 256582.0 115.054466 25110.0 117.032997 8961.0 118.041389 23147.0 119.049088 984535.0 121.028343 2724865.0 128.062683 8113.0 129.06958 8746.0 131.048157 10467.0 133.02861 11302.0 134.036407 7599.0 139.038849 215046.0 141.069611 107689.0 145.02832 1082520.0 152.061905 349235.0 153.069839 177549.0 154.077087 24857.0 155.049744 5340.0 155.085144 213518.0 163.038589 18958.0 165.069717 1086048.0 166.027679 69749.0 166.077469 105945.0 167.086243 49638.0 168.057419 38944.0 169.064499 106670.0 175.033859 71505.0 176.035416 9980.0 176.061981 331641.0 177.052246 7395.0 177.069839 245035.0 178.077744 19386.0 181.065018 49673.0 182.072556 31409.0 183.080353 380065.0 193.062698 157840.0 194.071747 104128.0 195.082031 35956.0 196.030197 65580.0 197.059555 88616.0 210.067505 22242.0 211.075058 555747.0 221.058624 68060.0 222.067596 6471.0 238.060776 27211.0 238.119034 24986.0 239.069855 32131784.0 240.026123 29045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115882 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115882 SCANS=13448 50.334358 2408.0 57.47773 2539.0 66.744476 3356.0 82.400597 3062.0 82.627853 2755.0 89.039543 139275.0 91.018959 6443.0 104.288849 3886.0 117.034554 3970490.0 117.368271 3115.0 118.651817 3274.0 161.024353 14681.0 165.071396 26624.0 169.031204 3680.0 169.232895 3020.0 180.058365 12148.0 181.065765 6552.0 193.065948 116293.0 195.044907 36471.0 208.052856 20575.0 209.060883 162456.0 209.768372 5570.0 219.044647 12310.0 235.040543 18623.0 236.04837 3687.0 236.100006 4888.0 237.055786 5388716.0 238.017975 3133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115883 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115883 SCANS=13449 56.96513 2234.0 61.010979 3817.0 79.021477 3926.0 82.391602 2176.0 84.959686 3698.0 85.361168 2323.0 102.803452 2177.0 104.275322 2551.0 118.641853 2196.0 136.194809 2547.0 176.980499 2730.0 192.960815 3525.0 199.301376 2483.0 208.994003 2876.0 209.72345 3650.0 220.274216 2194.0 237.908615 4902.0 237.958237 9224.0 237.985245 10068.0 261.051849 218215.0 261.13092 25869.0 279.060974 5013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115884 PEPMASS=475.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115884 SCANS=13450 61.48978 2282.0 62.755089 2394.0 86.692177 2716.0 89.626457 2626.0 104.290527 2974.0 117.034569 95071.0 118.653252 2359.0 136.216354 2795.0 179.138245 2422.0 209.061737 4730.0 213.581757 2539.0 237.055817 312433.0 256.023254 2759.0 270.118683 2556.0 404.883331 3098.0 494.705322 3050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115885 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1OC INCHI=InChI=1S/C17H14O4/c1-19-15-9-5-7-12(17(15)20-2)16-10-13(18)11-6-3-4-8-14(11)21-16/h3-10H,1-2H3 INCHIAUX=OHEGMEUWGGBBHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115885 SCANS=13451 63.199829 3059.0 65.03923 12146.0 66.046959 4290.0 82.38942 2897.0 91.054283 24032.0 92.025848 29507.0 93.033813 5383.0 94.041443 10150.0 95.049454 3036.0 105.033737 21478.0 107.049347 40163.0 118.041473 40103.0 119.04921 23268.0 120.020599 18566.0 120.057129 15497.0 121.028526 867612.0 122.036186 39983.0 126.961807 2887.0 131.048874 5810.0 134.036072 19831.0 135.044037 73464.0 137.023849 22067.0 138.031219 50004.0 146.036087 29116.0 147.044098 226162.0 148.051819 42893.0 151.039566 3875.0 157.95607 3618.0 163.554886 3088.0 165.069733 17117.0 166.077835 13999.0 169.064789 4206.0 170.072693 5291.0 171.04541 3080.0 175.038788 3419.0 181.065613 14429.0 183.080826 6728.0 185.060074 16963.0 193.06546 15430.0 194.073044 46340.0 195.081314 3442.0 197.060043 19145.0 198.067978 51178.0 205.06543 5349.0 208.256439 13672.0 209.059601 32729.0 210.067719 31050.0 211.076614 19829.0 212.08223 3708.0 213.054657 4026.0 221.059738 183268.0 222.067673 38313.0 223.075104 26214.0 225.054672 110584.0 226.062485 71603.0 236.947983 12554.0 237.05455 542716.0 238.062225 4576.0 239.07019 369410.0 240.079056 5929.0 249.054001 58913.0 250.062027 86731.0 251.07016 123635.0 253.04982 74774.0 254.057327 107409.0 255.064789 50303.0 259.966949 5174.0 265.050201 48696.0 267.065063 950197.0 268.073395 69412.0 283.096375 2164772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115886 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccccc3o2)c1OC INCHI=InChI=1S/C17H14O4/c1-19-15-9-5-7-12(17(15)20-2)16-10-13(18)11-6-3-4-8-14(11)21-16/h3-10H,1-2H3 INCHIAUX=OHEGMEUWGGBBHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115886 SCANS=13452 63.81588 2369.0 63.99229 2047.0 66.57515 2250.0 73.948059 2652.0 84.959747 2532.0 92.371918 2385.0 97.111557 2694.0 104.284813 2685.0 110.605026 2288.0 132.013092 2283.0 186.995346 2204.0 209.382263 3299.0 213.998032 2277.0 305.078217 430398.0 305.162109 22035.0 323.089172 24266.0 325.232697 2277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115887 PEPMASS=339.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115887 SCANS=13453 63.023609 104133.0 65.002876 265585.0 65.039192 3007.0 67.018547 11931.0 68.997711 25544.0 79.05484 4678.0 81.034401 3300.0 83.013512 17929.0 91.019073 3406.0 92.381104 3081.0 93.034439 175307.0 95.014053 4178.0 102.184822 2781.0 104.027008 4496.0 105.070892 26717.0 107.013924 5627.0 107.050346 32023.0 107.086662 16385.0 108.021713 18747.0 109.02948 12279.0 109.065842 152536.0 110.89254 2907.0 117.034721 11198.0 119.050217 1966589.0 121.029427 14545.0 122.036537 3563.0 123.009003 5344.0 124.016693 4777.0 129.070694 29911.0 131.049347 5127.0 131.086456 71705.0 132.0215 17197.0 133.029404 20219.0 133.065903 710409.0 135.008698 14485.0 136.016525 65710.0 137.024399 31190.0 143.050217 15880.0 145.029678 35504.0 147.081894 36408.0 148.016296 21995.0 149.024658 15377.0 149.060608 42026.0 149.096985 4001.0 149.995682 6290.0 150.03215 13187.0 151.076477 229706.0 159.045197 15402.0 160.05304 3316.0 161.024765 15859.0 161.060974 15868.0 162.033325 3856.0 163.004257 17698.0 163.076675 5111.0 164.011673 16724.0 173.060242 12190.0 175.076492 177905.0 176.01152 244812.0 177.018997 45327.0 177.055923 6503.0 180.006927 6391.0 183.012115 15703.0 185.061539 5880.0 187.040192 48854.0 187.075531 3424.0 189.018982 5823.0 189.055862 4082.0 190.026642 5173.0 191.071198 45202.0 193.087341 16534.0 196.002106 5286.0 205.087723 6673.0 217.051819 5339.0 219.06633 579354.0 222.017441 24946.0 233.081833 61325.0 237.077576 19511.0 245.081299 41070.0 251.072372 4718.0 253.124969 5755.0 284.072357 3259.0 295.135803 3589.0 297.113831 5425.0 339.123871 2424855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115888 PEPMASS=339.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115888 SCANS=13454 63.023689 128854.0 65.002983 387208.0 66.748627 3200.0 67.018707 5695.0 68.997864 38371.0 79.055023 5407.0 83.013687 25936.0 93.034554 231808.0 95.013786 13577.0 101.544502 3429.0 104.026703 6674.0 105.071098 34486.0 107.01432 5959.0 107.050369 47700.0 107.086769 27873.0 108.021744 31705.0 109.029518 17073.0 109.065887 227397.0 111.009079 3654.0 117.0345 18980.0 118.042664 3795.0 118.664162 4219.0 118.958633 3434.0 119.050262 2818044.0 120.186432 3431.0 121.029282 18884.0 122.037247 7481.0 123.081627 5013.0 129.071182 43253.0 131.050354 13963.0 131.086624 107414.0 132.021744 19555.0 133.029648 31818.0 133.065933 988866.0 134.037796 3823.0 135.009125 5817.0 135.043442 3357.0 136.016495 80723.0 137.024338 40279.0 143.050079 24216.0 145.029388 54790.0 145.065887 4811.0 147.081635 58481.0 148.016647 32754.0 149.02417 20267.0 149.060593 40546.0 149.995712 15329.0 150.03183 16056.0 151.076401 316499.0 157.065582 11939.0 159.045227 18151.0 160.053299 6158.0 161.024765 35416.0 161.060699 22258.0 162.032959 6566.0 163.00383 26642.0 163.076569 15493.0 164.011581 16388.0 173.060135 6044.0 175.039963 5415.0 175.076416 223680.0 176.011444 330562.0 177.01944 57722.0 177.055588 13585.0 180.006241 14256.0 183.012283 6177.0 185.061493 24373.0 187.039993 57561.0 189.019333 5404.0 189.055496 6141.0 189.092148 5730.0 190.026886 21242.0 191.071548 64554.0 193.086578 22147.0 205.086945 13287.0 210.072922 3402.0 217.050537 7500.0 219.066193 843741.0 222.016632 39213.0 226.064896 6062.0 233.081833 88732.0 237.077026 21515.0 245.082001 81371.0 253.121475 6229.0 269.046783 6212.0 269.117279 6229.0 283.064178 4127.0 284.07196 3623.0 297.076416 4085.0 297.114014 7852.0 339.123932 3330036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115889 PEPMASS=341.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115889 SCANS=13455 51.023769 4956.0 53.03915 4651.0 55.018391 203278.0 59.04966 49447.0 61.88726 3501.0 65.039169 18217.0 67.018494 8355.0 67.895103 3333.0 68.993347 5228.0 68.99752 151951.0 69.001602 7302.0 69.033928 49361.0 69.070541 3866.0 73.028862 4165.0 79.018227 122972.0 79.054649 4881.0 80.640007 3513.0 81.033829 140066.0 91.054451 47843.0 92.37075 5500.0 92.997208 66471.0 93.070152 13520.0 95.049454 7715.0 97.022057 6832.0 97.028549 99453.0 99.007843 112956.0 104.275597 4870.0 107.04921 479990.0 109.028397 48225.0 111.007889 5586.0 113.023132 5030.0 117.018082 9175.0 119.049057 113795.0 121.028503 18829.0 121.064827 196796.0 123.007607 80216.0 123.0438 5363.0 135.044189 37772.0 137.0112 6680.0 137.023407 263106.0 141.018311 884184.0 141.069855 7369.0 145.065186 23235.0 147.00766 8988.0 147.044189 283467.0 153.018356 19510.0 155.03389 65897.0 155.084702 6357.0 157.065277 26089.0 163.039459 28231.0 164.471359 5914.0 165.018372 7339135.0 169.064972 53148.0 171.044403 20313.0 171.080734 5681.0 179.033875 200141.0 181.064743 5626.0 182.389771 4877.0 183.0289 5700089.0 185.032883 7072.0 185.059692 19495.0 191.033905 168105.0 193.066483 4999.0 197.059937 38655.0 206.045456 6321.0 211.075119 22359.0 213.055389 45729.0 221.059921 5274.0 221.080673 114251.0 225.054169 34289.0 225.075562 5796.0 239.069336 17529.0 243.065002 72737.0 267.06366 41936.0 285.075592 3053073.0 341.138184 3409849.0 342.772705 3696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115890 PEPMASS=341.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115890 SCANS=13456 51.023491 4309.0 55.01828 179514.0 56.798351 4127.0 59.04953 56120.0 65.038879 18530.0 67.018181 6002.0 68.997337 153062.0 69.033752 54987.0 76.14566 3318.0 79.018028 114521.0 79.022903 7349.0 79.054291 4984.0 81.033707 133033.0 81.039032 5998.0 84.18354 3797.0 91.054161 35528.0 92.372612 4457.0 92.997002 65666.0 93.070137 8382.0 95.011871 4782.0 95.049133 4441.0 97.028358 96022.0 98.267906 4142.0 99.007637 105728.0 100.862984 4182.0 107.049004 440682.0 109.027992 44406.0 111.007683 7681.0 117.017067 5301.0 119.048927 91224.0 121.028069 22003.0 121.064583 179237.0 121.074364 7608.0 123.007423 120316.0 127.039124 5693.0 133.064133 3548.0 135.043884 17674.0 137.023102 262678.0 138.167603 3643.0 139.03833 4510.0 141.018021 785060.0 141.069321 7561.0 145.064529 8115.0 147.007202 19947.0 147.043777 263021.0 153.017853 14759.0 155.03331 45598.0 157.064682 8987.0 163.038559 25570.0 165.018036 7987951.0 168.055603 4352.0 169.064056 47561.0 171.044037 18111.0 171.080902 4018.0 179.033478 188252.0 181.063446 3963.0 183.028549 4191069.0 185.032425 5721.0 185.058456 21063.0 191.033401 136721.0 197.060089 45093.0 201.054855 9138.0 206.044846 7655.0 210.871201 3825.0 210.896561 6959.0 211.075226 17675.0 213.054245 42845.0 221.058273 5922.0 221.08049 116808.0 225.054611 27555.0 239.069092 8038.0 243.064453 51386.0 267.064209 38455.0 283.82312 4194.0 285.075104 2839947.0 341.137512 2929580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115891 PEPMASS=679.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115891 SCANS=13457 66.745613 3273.0 75.982643 3041.0 82.402939 3915.0 92.383774 4362.0 96.509827 3023.0 104.007507 2733.0 104.293518 4600.0 105.628288 3068.0 119.050583 17651.0 141.680511 3406.0 157.977005 4038.0 219.066437 11044.0 320.137299 2969.0 339.123566 42095.0 344.703735 2962.0 401.985077 2867.0 462.62616 3451.0 525.013794 3324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115892 PEPMASS=679.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-isopentenylnaringenin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3 INCHIAUX=LPEPZZAVFJPLNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115892 SCANS=13458 73.96064 4514.0 82.406197 3736.0 92.385986 3369.0 104.294487 4131.0 119.050072 15606.0 133.065186 3407.0 146.799042 2886.0 149.688354 3264.0 190.968262 3220.0 219.066193 4347.0 339.124451 27243.0 553.362549 3258.0 584.892761 3027.0 632.923767 3031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115893 PEPMASS=297.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="((11R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octadec a-2,4,6-trien-10-yl)methan-1-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CN2CCC34c5ccccc5NC3C(CO)C1CC24 INCHI=InChI=1S/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,13-14,17-18,20,22H,7-11H2,1H3/b12-2+/t13-,14?,17?,18?,19?/m0/s1 INCHIAUX=GNFMIIWVXDLWDU-CPXXVIGJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115893 SCANS=13459 67.054443 3503.0 73.952332 3222.0 74.952293 2797.0 80.049721 3623.0 81.070236 4339.0 84.080788 2712.0 84.959671 6718.0 91.054428 14729.0 92.376663 3313.0 93.057266 39345.0 93.069893 16033.0 94.065582 3666.0 95.085052 4084.0 104.284927 4311.0 105.06971 3106.0 106.064941 98866.0 107.085167 12366.0 108.08062 1575560.0 110.096527 3415.0 111.080276 16130.0 117.069923 3420.0 118.064903 5213.0 119.085281 25284.0 120.080437 12578.0 121.087868 3073.0 122.096603 3435.0 130.065033 45775.0 132.081024 15238.0 136.111938 37831.0 138.091125 86232.0 144.067596 6240.0 144.080582 186871.0 156.080307 61436.0 158.095856 17460.0 160.075302 10610.0 162.09111 31163.0 168.080658 45300.0 169.08696 3790.0 170.096161 23136.0 171.090836 4795.0 176.938553 3495.0 180.080048 29514.0 181.088181 4669.0 182.096558 23764.0 184.111359 11666.0 192.080048 5898.0 193.089371 4494.0 194.096252 36432.0 195.103546 10947.0 196.111588 37404.0 198.092712 4161.0 198.127426 3566.0 205.087753 11931.0 206.095016 6001.0 208.112259 20102.0 209.120651 3361.0 210.127335 12292.0 219.104095 15668.0 220.112305 4747.0 221.120209 3932.0 222.127792 27962.0 224.142456 6708.0 232.109558 5213.0 232.92627 4858.0 234.12735 63142.0 236.143127 15410.0 238.15773 6320.0 248.14241 3134.0 250.15921 21975.0 251.152817 22120.0 252.137619 39048.0 254.153412 13115.0 262.157379 3322.0 266.999878 10588.0 268.168488 36712.0 279.183258 12716.0 280.168762 26658.0 281.04895 3347.0 283.030243 10676.0 297.195374 2543741.0 299.059906 34384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115894 PEPMASS=149.102 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="((11R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]octadec a-2,4,6-trien-10-yl)methan-1-ol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CN2CCC34c5ccccc5NC3C(CO)C1CC24 INCHI=InChI=1S/C19H24N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,13-14,17-18,20,22H,7-11H2,1H3/b12-2+/t13-,14?,17?,18?,19?/m0/s1 INCHIAUX=GNFMIIWVXDLWDU-CPXXVIGJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115894 SCANS=13460 50.015549 3538.0 50.21497 2792.0 51.023418 4286.0 55.054642 22646.0 56.049919 252590.0 57.057701 36737.0 65.038902 41581.0 67.041946 12360.0 67.054604 570103.0 68.049858 44444.0 68.057861 14304.0 68.06179 3198.0 69.057632 4288.0 69.070236 73913.0 70.06559 3781.0 71.073402 3756.0 71.751251 3175.0 77.038857 12590.0 78.046509 4347.0 79.054466 216088.0 80.049767 30840.0 80.057579 5752.0 80.062286 15350.0 81.033653 19839.0 81.0578 11183.0 81.070091 255393.0 82.065247 5502.0 82.073387 7138.0 82.399277 2919.0 83.085777 5735.0 86.049568 74873.0 86.551064 5929.0 87.057411 84300.0 89.018211 3039.0 90.544022 16407.0 91.054314 1008611.0 92.049507 13483.0 92.057564 37786.0 93.057114 43071.0 93.069908 1212453.0 94.06498 61406.0 94.07299 40026.0 94.077843 35581.0 95.042793 4171.0 95.049202 72176.0 95.073341 6865.0 95.085564 207765.0 96.088676 5119.0 97.551697 7704.0 98.049423 7316.0 99.05732 97457.0 99.55896 5913.0 100.065086 530472.0 100.566803 42799.0 103.054062 46763.0 103.551727 5601.0 104.062134 12316.0 104.559662 22139.0 105.044533 16399.0 105.05706 23039.0 105.069603 54019.0 106.065086 61990.0 106.072601 6394.0 107.073303 33421.0 107.085388 115613.0 108.080704 112385.0 108.093338 31015.0 109.101097 284926.0 110.103867 4966.0 110.108879 4122.0 110.559662 11734.0 112.065002 69161.0 112.566566 13727.0 113.072807 21895.0 115.054161 39269.0 117.05703 216005.0 117.069572 192291.0 117.567284 3856.0 118.06559 41558.0 118.073547 5769.0 118.567596 2742.0 118.5755 34909.0 119.072937 93761.0 119.085281 560950.0 119.574493 5993.0 120.080582 92260.0 120.089729 23306.0 121.027977 15062.0 121.089447 29557.0 121.100227 24114.0 122.096321 26747.0 122.918739 3308.0 123.103752 15438.0 125.072937 7376.0 125.575813 3347.0 126.080681 91724.0 126.581383 5114.0 128.061188 3302.0 129.069702 12668.0 130.065018 668051.0 131.073059 274312.0 131.083801 7828.0 131.583145 7484.0 132.080673 556715.0 133.084946 32479.0 133.10022 4247.0 134.096268 217838.0 135.104004 32328.0 136.111923 70359.0 136.210007 3271.0 139.088257 3761.0 140.096283 608611.0 140.597824 67392.0 142.064728 5788.0 143.072845 266155.0 143.084412 9019.0 144.080658 3075519.0 145.084717 190436.0 146.095169 4743.0 148.111725 67602.0 149.023163 35474.0 149.101303 511044.0 149.119217 102750.0 149.603348 61912.0 150.127151 28782.0 154.06517 19864.0 155.060013 15568.0 155.0728 14350.0 156.067413 7523.0 156.080658 129846.0 157.075241 6917.0 157.08847 160923.0 158.084061 9630.0 158.096222 187782.0 159.090591 15307.0 160.609543 4792.0 161.106934 19080.0 162.127411 12708.0 163.135666 3425.0 167.07254 13397.0 168.080658 91515.0 169.035004 4019.0 169.075272 144289.0 169.614807 4977.0 170.080734 18295.0 170.096161 111016.0 171.091339 764455.0 172.096695 86816.0 172.111984 32183.0 173.105957 15770.0 180.080582 29420.0 181.087189 20144.0 182.096313 39032.0 183.090271 7461.0 185.107285 44328.0 187.121674 29022.0 192.079422 5152.0 193.088165 4233.0 194.095642 53834.0 195.103775 3954.0 196.111221 20026.0 197.10701 19068.0 199.123199 24835.0 206.096054 14100.0 206.671875 3236.0 207.10379 4978.0 208.112427 55567.0 209.118179 4988.0 210.126556 4447.0 211.123108 16093.0 220.11116 27629.0 221.118484 4337.0 222.126877 15182.0 223.12233 21978.0 224.142746 4651.0 225.138214 16848.0 234.127563 6084.0 236.141678 6363.0 237.136993 37237.0 250.157547 26959.0 251.153381 24748.0 279.185181 6535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115895 PEPMASS=173.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deoxypeganine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)CN1CCCC1=N2 INCHI=InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2 INCHIAUX=WUFQLZTXIWKION-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115895 SCANS=13461 68.04969 661073.0 70.065453 176865.0 72.998596 65724.0 83.425079 72117.0 90.903503 139804.0 91.054626 90540.0 103.05452 141165.0 104.050537 109535.0 106.065048 2159096.0 117.057472 338370.0 118.065147 735465.0 120.080383 109300.0 129.069275 173094.0 130.065018 1405321.0 131.060394 419146.0 131.071243 112792.0 131.930756 117874.0 132.081116 872853.0 144.068192 1963521.0 144.080811 1483183.0 145.07608 457793.0 146.097183 99275.0 156.080658 589505.0 171.09137 1480692.0 172.099869 1466948.0 172.522079 158191.0 173.107346 449505312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115896 PEPMASS=173.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deoxypeganine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)CN1CCCC1=N2 INCHI=InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2 INCHIAUX=WUFQLZTXIWKION-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115896 SCANS=13462 62.256199 17004.0 68.049782 151446.0 70.065331 45217.0 73.962143 17778.0 73.968231 17800.0 77.039001 19151.0 103.054352 39783.0 104.311607 23498.0 106.064827 372518.0 117.057159 90753.0 118.064774 216910.0 122.019073 34931.0 129.069504 24647.0 130.064789 316517.0 131.059952 82331.0 131.071396 35505.0 132.080551 238689.0 133.088364 26949.0 144.067947 407022.0 144.080582 346665.0 145.075714 99720.0 146.097092 31287.0 150.01413 72411.0 156.080399 155669.0 158.08432 38163.0 171.091095 378978.0 172.099319 299246.0 172.520538 29656.0 173.107086 98119104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115897 PEPMASS=477.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(4-fluorophenyl)ca rboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(F)cc2)cc1OC INCHI=InChI=1S/C27H25FN2O5/c1-32-23-12-17-9-10-29-22(20(17)14-25(23)34-3)11-18-13-24(33-2)26(35-4)15-21(18)30-27(31)16-5-7-19(28)8-6-16/h5-10,12-15H,11H2,1-4H3,(H,30,31) INCHIAUX=WFRRYCNIPMWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115897 SCANS=13463 50.015518 27112.0 51.017429 4498.0 51.020821 6034.0 51.023411 96619.0 57.081558 3849.0 71.029472 101460.0 74.015251 7840.0 75.023003 40851.0 79.018143 38844.0 91.054466 5763.0 95.02919 25779.0 99.023872 24051.0 113.039597 70240.0 115.054108 19166.0 117.07019 3585.0 123.023918 3029089.0 128.049683 7826.0 133.065002 7530.0 141.055725 4254.0 142.065033 24323.0 144.08046 5265.0 145.064499 4371.0 148.051682 32509.0 156.044373 34267.0 157.051208 5389.0 159.067596 28588.0 160.051422 4578.0 160.075546 18555.0 170.059479 29521.0 171.06752 501537.0 172.075439 38982.0 174.054489 25441.0 174.091461 5316.0 175.075134 39892.0 187.062546 60939.0 188.069992 27362.0 190.08667 8034.0 192.065659 6242.0 202.085907 653148.0 203.09375 34900.0 204.064087 5516.0 228.081589 18467.0 234.091248 7799.0 243.111725 4603.0 248.070038 18625.0 249.078323 31678.0 250.085617 105246.0 251.092621 5422.0 252.101685 17031.0 256.076202 20110.0 262.083374 6337.0 263.093079 31736.0 264.065002 15178.0 264.10083 37742.0 276.101074 5066.0 277.072174 8814.0 277.104004 6091.0 278.080536 203301.0 278.112427 10588.0 279.088379 126403.0 280.095978 22524.0 291.08725 17509.0 292.060699 8209.0 292.095306 95637.0 293.066345 8714.0 293.103699 272281.0 294.111359 287987.0 295.109253 6267.0 306.075653 61103.0 306.111542 8756.0 307.081726 19664.0 307.118256 64578.0 308.086609 24407.0 308.116119 36733.0 309.123871 6100.0 311.138062 29820.0 320.091095 4818.0 321.098022 56706.0 322.106384 1861148.0 323.104767 32003.0 324.115326 6063.0 333.088379 4691.0 335.102478 22191.0 337.129913 195219.0 338.137634 139321.0 339.137054 120520.0 341.106964 5480.0 353.107086 9306.0 357.106049 18740.0 358.123199 13417.0 368.095062 7188.0 369.102325 30015.0 370.108612 16463.0 371.118988 58294.0 373.134613 15873.0 381.102173 14490.0 382.110016 8565.0 383.118866 24552.0 384.089661 20156.0 385.092712 18246.0 385.136139 17278.0 386.111481 17006.0 388.13324 22358.0 397.096527 7153.0 398.103333 14361.0 399.112427 191929.0 400.119812 8248.0 401.130737 117144.0 411.111694 18889.0 413.076172 5056.0 413.129761 119508.0 414.140991 42779.0 415.145477 240004.0 416.125092 62668.0 425.127991 5187.0 427.104828 138990.0 428.116669 23626.0 429.123169 149303.0 432.159576 33943.0 441.119202 4078.0 443.138947 1367631.0 444.147827 17457.0 459.170166 296993.0 461.146759 25584.0 462.155792 13942.0 477.180908 4772918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115898 PEPMASS=499.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(4-fluorophenyl)ca rboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(F)cc2)cc1OC INCHI=InChI=1S/C27H25FN2O5/c1-32-23-12-17-9-10-29-22(20(17)14-25(23)34-3)11-18-13-24(33-2)26(35-4)15-21(18)30-27(31)16-5-7-19(28)8-6-16/h5-10,12-15H,11H2,1-4H3,(H,30,31) INCHIAUX=WFRRYCNIPMWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115898 SCANS=13464 52.02467 2304.0 52.239059 2788.0 53.066711 2237.0 68.700447 2611.0 73.920753 2775.0 78.839043 2692.0 92.25898 2494.0 95.865173 2802.0 96.508858 2876.0 110.369202 2506.0 307.919342 3042.0 369.835938 2719.0 426.670715 3030.0 443.776733 2684.0 484.132477 3956.0 499.163025 1784437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115899 PEPMASS=475.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(4-fluorophenyl)ca rboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(F)cc2)cc1OC INCHI=InChI=1S/C27H25FN2O5/c1-32-23-12-17-9-10-29-22(20(17)14-25(23)34-3)11-18-13-24(33-2)26(35-4)15-21(18)30-27(31)16-5-7-19(28)8-6-16/h5-10,12-15H,11H2,1-4H3,(H,30,31) INCHIAUX=WFRRYCNIPMWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115899 SCANS=13465 50.531071 2468.0 55.145321 2739.0 58.951778 2214.0 66.774544 2860.0 68.761978 2655.0 71.039589 2636.0 73.987511 2999.0 81.025383 2664.0 82.435417 2526.0 92.417953 3610.0 95.029793 6221.0 122.050987 2569.0 136.271973 3504.0 137.040497 101317.0 138.035828 320230.0 139.020233 3899.0 156.025421 2933.0 162.700592 3119.0 243.033066 26769.0 256.040466 4611.0 257.0466 3956.0 263.058014 17525.0 264.057281 5335.0 276.030426 19852.0 277.037689 4543.0 279.077423 5707.0 291.055908 18227.0 292.059509 2780.0 293.055817 24617.0 304.44281 3068.0 306.073914 3128.0 307.07196 16663.0 313.081299 2473.0 341.073578 5218.0 343.087219 3391.0 356.096741 9619.0 359.081726 3617.0 369.070709 19919.0 371.085114 3730.0 378.49234 3165.0 383.083008 3782.0 384.091095 13865.0 386.067017 3244.0 387.078827 13881.0 397.057831 3193.0 399.114105 11869.0 401.093994 3933.0 412.083374 5098.0 415.0737 13302.0 417.125854 3983.0 427.108368 16208.0 445.119415 42147.0 460.143494 102833.0 460.212158 5232.0 475.167084 494020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115900 PEPMASS=511.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(4-fluorophenyl)ca rboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(F)cc2)cc1OC INCHI=InChI=1S/C27H25FN2O5/c1-32-23-12-17-9-10-29-22(20(17)14-25(23)34-3)11-18-13-24(33-2)26(35-4)15-21(18)30-27(31)16-5-7-19(28)8-6-16/h5-10,12-15H,11H2,1-4H3,(H,30,31) INCHIAUX=WFRRYCNIPMWKJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115900 SCANS=13466 50.021481 2435.0 68.219757 2421.0 68.905518 2480.0 76.606697 2578.0 102.956863 3675.0 137.040771 3802.0 138.036133 17250.0 210.388824 5146.0 459.704498 2697.0 475.167877 40719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115901 PEPMASS=323.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glabranin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O INCHI=InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 INCHIAUX=DAWSYIQAGQMLFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115901 SCANS=13467 59.01342 4670.0 59.268291 2631.0 63.02367 31059.0 64.999382 4459.0 65.002899 84469.0 67.018356 6364.0 68.997864 45129.0 75.874588 2517.0 79.055054 15213.0 83.013573 15505.0 91.018913 3272.0 92.394669 3335.0 93.033813 3062.0 95.013649 6858.0 96.96006 62267.0 101.039543 5709.0 104.026337 4453.0 105.070877 12538.0 107.014076 39459.0 107.050377 26279.0 107.086777 17136.0 108.021751 36520.0 108.708717 2604.0 109.029533 12337.0 109.057678 4475.0 109.065948 111460.0 115.055397 4095.0 115.649582 2899.0 117.034317 4669.0 119.086693 5152.0 121.029213 6716.0 123.00872 6634.0 123.08165 3136.0 124.015823 3283.0 127.055946 3964.0 129.071075 17553.0 131.050049 19087.0 131.0867 29845.0 132.0224 3517.0 133.029465 22376.0 133.066116 249682.0 135.008911 49216.0 136.016754 192891.0 137.024231 16156.0 141.071075 11648.0 143.050262 6672.0 145.066254 73849.0 146.074387 2796.0 146.960846 3239.0 147.044678 3297.0 147.081848 20513.0 148.016678 35921.0 149.024506 18512.0 149.060928 13657.0 149.097412 6869.0 151.00354 3444.0 151.076675 142465.0 155.050491 3229.0 156.057495 4724.0 157.065628 3806.0 159.044983 5906.0 161.024567 80742.0 161.060547 3424.0 163.003922 39965.0 163.076508 13638.0 164.011871 68839.0 168.0065 6953.0 169.066147 37602.0 171.045288 180637.0 171.062057 5977.0 172.053436 5964.0 173.060913 35891.0 175.00386 4055.0 175.040649 16306.0 175.076691 68699.0 176.011642 131314.0 176.047653 17558.0 177.019241 28280.0 177.055954 4365.0 180.006424 3537.0 180.057541 2881.0 183.081482 12544.0 184.052933 5901.0 189.019531 39926.0 189.055527 5575.0 191.071503 35449.0 193.066406 4422.0 193.08699 12514.0 195.118378 6678.0 197.06105 3194.0 198.069519 6906.0 201.091187 4893.0 203.034973 3872.0 204.043503 4220.0 209.06102 5292.0 210.069244 20955.0 211.076981 14066.0 213.056824 3293.0 213.128174 4022.0 217.050308 4188.0 219.06633 140115.0 221.096497 3537.0 223.074509 3947.0 224.086243 4735.0 225.055969 11150.0 226.063751 14321.0 232.072968 3988.0 235.075653 4565.0 237.128159 36876.0 239.069382 4001.0 239.107758 5580.0 240.08017 11276.0 245.081726 12979.0 251.071838 3351.0 252.079239 23884.0 253.050659 18966.0 253.124084 37598.0 254.906631 15631.0 255.140091 5630.0 263.108215 4581.0 265.147614 41557.0 267.0354 2922.0 267.066406 29219.0 268.073639 11384.0 277.122955 5372.0 279.066162 42765.0 279.139191 32229.0 280.073303 5727.0 281.085907 4083.0 281.11853 91950.0 295.134979 38173.0 305.120178 4914.0 323.129089 2339057.0 348.973419 3010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115902 PEPMASS=323.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glabranin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O INCHI=InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 INCHIAUX=DAWSYIQAGQMLFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115902 SCANS=13468 63.023621 16917.0 65.003014 45140.0 66.738861 2620.0 67.0186 2331.0 68.997948 19524.0 79.054993 4068.0 83.013786 5120.0 90.426529 3120.0 95.013512 4233.0 97.405899 2280.0 105.071129 5589.0 107.014214 20897.0 107.05027 13306.0 107.086746 5040.0 108.021713 13470.0 109.02919 3349.0 109.065941 58766.0 115.055672 3696.0 123.009033 2976.0 127.055183 4266.0 129.071167 4999.0 130.042847 3628.0 131.049545 5342.0 131.086594 14726.0 133.029312 10844.0 133.065948 130023.0 135.008575 23016.0 136.016785 100701.0 137.02417 4836.0 143.05072 3849.0 145.06572 37086.0 147.081757 13512.0 148.016434 16944.0 149.024811 9819.0 149.060898 11929.0 151.076447 73056.0 156.058517 4432.0 159.045151 2527.0 161.024445 44743.0 163.003937 22392.0 163.077759 2701.0 163.579803 2921.0 164.011475 40944.0 168.005951 2603.0 169.065994 17174.0 171.045425 99621.0 173.061066 16045.0 174.95517 2943.0 175.076263 42425.0 176.011795 62223.0 176.047653 12376.0 177.019821 17912.0 177.055847 3569.0 189.019684 16021.0 189.055923 10528.0 191.071533 19205.0 193.087753 5492.0 198.070038 3631.0 201.092941 4585.0 204.043808 2819.0 210.070282 4281.0 211.077927 4102.0 213.127045 3525.0 219.066269 72320.0 225.055344 3774.0 226.063919 10074.0 235.077606 4011.0 237.128983 20360.0 239.069275 3233.0 240.079758 3983.0 245.082962 2625.0 252.079727 12950.0 253.051529 6060.0 253.124146 17879.0 254.90715 16641.0 267.067078 13024.0 279.066956 15874.0 279.139008 14572.0 280.075195 5948.0 281.118378 51983.0 292.664368 2636.0 295.134888 19218.0 323.12915 1218912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115903 PEPMASS=325.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glabranin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O INCHI=InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 INCHIAUX=DAWSYIQAGQMLFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115903 SCANS=13469 50.015751 5271.0 50.627991 4215.0 51.020569 3530.0 51.023479 7590.0 55.018379 323843.0 58.001598 4533.0 59.04966 44093.0 63.02346 4184.0 65.039047 95531.0 65.572792 4197.0 65.686829 3826.0 67.018417 5771.0 68.997528 275526.0 69.033997 50738.0 69.070412 8727.0 79.018181 82683.0 79.054482 8787.0 81.033813 90910.0 90.829987 4956.0 91.054428 6976291.0 92.997238 40169.0 95.013077 8024.0 97.028603 86804.0 99.007713 96506.0 103.054199 357619.0 103.196503 4986.0 104.92067 4676.0 105.033531 26081.0 105.069763 56546.0 107.048958 5002.0 109.028542 34034.0 111.007942 9913.0 113.023369 5899.0 115.054626 34926.0 117.018044 16767.0 117.070213 5147.0 121.028313 10099.0 123.007584 164575.0 129.069977 57012.0 131.049225 1379925.0 135.04361 5027.0 137.023438 219138.0 139.038803 8101.0 141.01825 937866.0 141.069778 98785.0 145.065262 5575.0 145.101822 9263.0 147.007614 7771.0 152.062332 83625.0 153.018585 16815.0 153.06987 275130.0 155.033844 97928.0 155.04921 121760.0 155.085327 76677.0 157.065033 9543.0 157.971786 5035.0 163.039185 32932.0 165.018341 5947324.0 165.069046 78330.0 166.077698 16630.0 167.033432 8470.0 167.085602 182502.0 169.064758 118955.0 171.079712 8287.0 173.05983 18746.0 177.070282 66472.0 178.077667 20927.0 179.033585 42567.0 179.049683 27453.0 179.085037 9470.0 181.064835 410707.0 183.028885 4341832.0 183.670547 4368.0 185.032776 6125.0 185.059601 69446.0 191.0345 46617.0 195.080521 212587.0 197.059906 295204.0 199.075256 9688.0 205.065063 65567.0 206.045578 8360.0 207.07991 5239.0 208.259079 9550.0 208.279968 9216.0 209.059586 342641.0 213.091232 28534.0 221.080902 75618.0 223.056793 4388.0 223.075058 218159.0 227.070328 242049.0 233.058762 28790.0 241.084366 30732.0 251.070007 273930.0 269.080566 4529916.0 325.142944 6478992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115904 PEPMASS=325.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glabranin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O INCHI=InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 INCHIAUX=DAWSYIQAGQMLFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115904 SCANS=13470 55.015308 8926.0 55.01836 267697.0 56.355301 4225.0 59.04966 19401.0 65.038986 69045.0 67.018349 6389.0 67.48938 3869.0 68.997498 208370.0 69.033913 38466.0 79.018089 65042.0 79.054611 8459.0 81.033752 79494.0 89.452454 4412.0 91.054382 5494906.0 91.798431 4709.0 92.996948 29012.0 97.028519 72604.0 99.00769 65157.0 102.278709 4226.0 103.054192 251306.0 104.262939 5440.0 105.0336 26800.0 105.069763 61918.0 107.049026 9076.0 109.028503 29983.0 111.008049 4183.0 113.022911 6703.0 115.054626 30763.0 117.018143 4868.0 117.069763 9227.0 121.028664 6867.0 123.007584 164739.0 129.069916 41856.0 131.049179 1088925.0 135.043121 5451.0 137.023315 180242.0 139.038528 4645.0 141.018204 651273.0 141.069748 88485.0 145.064682 8974.0 145.101425 5121.0 147.007324 6740.0 149.023117 5853.0 152.061798 71837.0 153.017853 17604.0 153.069794 210009.0 155.033844 62747.0 155.04921 98245.0 155.085159 44671.0 157.064926 21174.0 163.039139 28438.0 165.018265 5445459.0 165.069321 65208.0 166.077438 8794.0 167.032944 8313.0 167.085571 159440.0 169.06459 97226.0 171.080887 8900.0 173.059998 18166.0 177.069809 55779.0 178.077484 22751.0 179.033401 33458.0 179.049362 23072.0 179.085617 4434.0 181.046707 11038.0 181.064743 337939.0 183.028793 2764183.0 185.03215 5596.0 185.059464 53170.0 191.033905 51954.0 195.080383 175737.0 197.059662 263271.0 199.075287 8417.0 205.064255 39120.0 206.045792 5872.0 209.059677 293334.0 213.091583 17393.0 221.080048 57162.0 223.075089 168952.0 227.070129 202182.0 227.09581 5678.0 233.059052 20254.0 241.085068 21385.0 251.047867 5182.0 251.069977 224281.0 269.080536 3622830.0 325.143005 5548261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115905 PEPMASS=369.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glabranin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O INCHI=InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1 INCHIAUX=DAWSYIQAGQMLFS-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115905 SCANS=13471 58.42588 2170.0 60.54945 3276.0 71.049927 4074.0 83.013779 4177.0 95.050591 2371.0 97.029648 10257.0 107.014389 3205.0 117.955917 2370.0 121.029579 11958.0 123.795181 2523.0 125.024544 30018.0 135.009705 3182.0 136.932419 13190.0 137.024689 10222.0 145.065964 10718.0 146.96138 5049.0 149.024658 4593.0 151.003983 4026.0 163.003998 27327.0 164.92749 21060.0 165.019852 15211.0 166.027145 2990.0 169.065659 4968.0 171.045258 17976.0 174.957062 2810.0 177.020203 2573.0 183.081757 13077.0 187.077682 3131.0 193.014557 13208.0 199.07695 3258.0 210.069214 8897.0 211.076263 11429.0 213.056778 3705.0 219.031464 4088.0 220.145966 2752.0 225.055191 3336.0 225.092682 22770.0 227.071457 16933.0 232.913727 5797.0 239.071228 4492.0 241.087357 3501.0 253.08757 4610.0 255.065933 17962.0 262.726959 2739.0 267.066864 34513.0 269.082153 36587.0 297.076782 327108.0 311.092834 92391.0 317.284515 2643.0 323.129761 5171.0 369.135254 65986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115906 PEPMASS=459.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(Cl)cc1)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3 INCHIAUX=ORNLUXKJFDLMNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115906 SCANS=13472 63.82663 89457.0 64.844421 85018.0 65.038879 493129.0 68.292664 80700.0 79.05442 199207.0 89.038422 85528.0 91.054329 15053594.0 92.049507 1421155.0 93.057358 2700678.0 97.331642 89362.0 102.046371 1142053.0 103.0541 526953.0 107.049049 2108777.0 107.0606 183271.0 108.068222 169201.0 108.080612 210959.0 109.076027 182080.0 115.053993 1035577.0 116.049599 671044.0 117.05706 672713.0 117.069847 830965.0 119.050293 185792.0 119.06012 2171851.0 119.085487 1294132.0 120.044403 112800.0 125.015182 4104001.0 128.062134 420573.0 129.044342 124242.0 129.069824 983832.0 130.065094 9970250.0 131.049088 2068779.0 131.060242 865735.0 131.06955 87917.0 132.056793 355870.0 132.068085 1274715.0 132.080566 1154805.0 133.075912 17123936.0 137.015198 7047505.0 138.993561 132299.0 139.030884 461798.0 140.049774 518784.0 142.052567 494461.0 142.065277 457077.0 142.07666 96057.0 143.048843 768898.0 143.061066 449445.0 145.052917 187673.0 145.064545 2689156.0 145.076385 461682.0 146.558975 97947.0 147.055344 143845.0 147.080292 1912024.0 149.01535 702348.0 149.107239 33888432.0 151.030792 505848.0 155.060211 333585.0 156.067993 2371216.0 156.081085 147267.0 157.075958 99551536.0 158.083801 985703.0 159.054672 366071.0 159.091522 1369243.0 160.039185 218371.0 160.076294 111272.0 163.031082 218683.0 165.010025 21473372.0 166.065369 638501.0 167.073471 302100.0 170.083633 646525.0 171.043671 6737433.0 171.079697 186208.0 172.099213 121790.0 174.078873 137284.0 175.030319 210746.0 175.086777 390509.0 177.065536 573392.0 182.083725 648659.0 183.091568 8572470.0 184.063461 360977.0 185.070755 115129656.0 186.067139 124892.0 187.086502 112116.0 194.060028 129744.0 197.070175 166446.0 198.078827 1842887.0 199.07518 364579.0 199.123322 96415.0 208.088364 397976.0 208.935303 202139.0 211.086288 11996299.0 219.091476 499754.0 220.615326 104981.0 232.086426 142811.0 237.101685 666835.0 241.038483 254834.0 243.057144 509689.0 245.106934 802735.0 246.114685 197553.0 255.067566 1692984.0 258.103455 174663.0 259.122101 153977.0 261.100525 374002.0 264.059265 92858.0 266.06955 94913.0 267.056641 2798533.0 269.075531 189077.0 269.108093 199883.0 270.114594 567914.0 272.093597 115075.0 273.100067 120167.0 278.07486 122336.0 279.067596 455840.0 281.083435 2594451.0 285.102814 120084.0 287.115631 828564.0 288.12439 901858.0 291.05835 369234.0 293.080841 165743.0 295.065948 136333.0 295.09964 524587.0 297.078003 1302118.0 305.083344 3383482.0 305.12262 121970.0 306.062958 122292.0 308.075958 155593.0 309.06723 2211565.0 311.082672 7275754.0 321.59549 138372.0 323.093903 289843872.0 324.602051 160150.0 325.109833 141987.0 365.140015 443907.0 384.103699 116302.0 399.12561 578658.0 417.135468 5186887.0 459.182312 18793462.0 459.303802 531705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115907 PEPMASS=457.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(Cl)cc1)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3 INCHIAUX=ORNLUXKJFDLMNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115907 SCANS=13473 54.175388 5738.0 56.42897 5984.0 57.034031 207013.0 57.037121 7004.0 59.049858 10834.0 64.425018 6067.0 65.039268 8861.0 66.744492 7078.0 67.018303 6260.0 74.843231 7063.0 92.050468 202465.0 93.034477 1278001.0 102.034843 7918.0 106.042587 36902.0 107.050163 15387.0 107.061684 28003.0 108.022217 7401.0 111.000793 128326.0 117.034866 39962.0 117.045799 285212.0 117.054962 11278.0 119.050346 86484.0 124.219093 7093.0 125.016411 31389.0 130.053741 156656.0 130.95665 7019.0 131.061554 6543482.0 132.033142 10659.0 133.029938 12653.0 133.041138 37331.0 133.066132 7324.0 138.032379 33701.0 141.045944 62617.0 143.049072 8523.0 143.0616 218827.0 145.040787 672229.0 147.080978 7418.0 151.032593 11401.0 154.990982 39211.0 157.077057 31560.0 161.060562 14882.0 162.043564 361378.0 163.051346 267039.0 165.011627 13768.0 167.027206 11583.0 167.061493 300471.0 169.04126 14196.0 171.056717 7714.0 177.01123 14585.0 179.028656 7593.0 180.070328 38612.0 181.077423 24040.0 182.049194 28037.0 183.056656 92013.0 192.08313 11855.0 193.077744 27787.0 194.061066 122518.0 195.056381 112208.0 196.063339 12606.0 197.873077 6727.0 203.027298 52186.0 205.07814 12821.0 208.393326 12416.0 208.416245 11773.0 209.071777 114350.0 210.075684 9392.0 217.077011 118014.0 218.037872 6891.0 223.088715 24302.0 228.055161 10017.0 228.420212 7653.0 229.046387 7259.0 229.07486 8332.0 230.085571 41004.0 231.092682 267208.0 233.072433 46873.0 234.092072 83133.0 235.088135 10986.0 243.093445 29305.0 247.087448 103104.0 248.099503 8397.0 251.038132 14988.0 253.05397 397996.0 255.093872 12184.0 257.073059 35333.0 258.079865 232447.0 259.087341 93218.0 261.067444 36149.0 264.045471 133685.0 265.054016 82624.0 266.0849 25545.0 267.068237 311848.0 267.093781 627029.0 269.085388 68913.0 270.081268 31658.0 271.08783 348621.0 271.120941 7483.0 272.069885 78643.0 272.100372 8362.0 273.06781 46231.0 274.077026 8467.0 275.083649 14238.0 277.054108 210860.0 277.134338 11994.0 279.065338 67210.0 283.055511 21886.0 283.087799 114876.0 284.095673 405433.0 285.103607 286207.0 286.110565 9635.0 287.081421 10232.0 289.053619 14171.0 289.096771 22077.0 290.061676 161243.0 291.069183 208186.0 293.049377 31681.0 293.085571 35833.0 295.065063 44985.0 303.069305 371629.0 304.053558 387571.0 305.050354 37105.0 307.064575 179799.0 308.071594 108731.0 309.079651 45491.0 319.063751 15781.0 321.079773 537791.0 327.149292 68788.0 343.124176 14598.0 345.104889 9232.0 359.120697 37882.0 364.077148 8979.0 377.083466 84374.0 378.092163 29586.0 379.100708 862739.0 381.0784 135153.0 392.115631 72965.0 392.978577 9208.0 393.08194 26219.0 394.088562 25537.0 395.095551 148215.0 396.103546 214013.0 396.156128 11841.0 397.111389 783612.0 415.122772 15713.0 437.141602 35841.0 439.158325 3052354.0 453.13327 45618.0 457.169342 10017865.0 463.230927 7929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115908 PEPMASS=481.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(Cl)cc1)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3 INCHIAUX=ORNLUXKJFDLMNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115908 SCANS=13474 52.905701 2788.0 63.480961 2947.0 80.319389 2859.0 118.650146 3412.0 161.072525 2965.0 198.2659 3019.0 233.107758 5406.0 332.068085 12142.0 345.075317 36202.0 349.096527 4884.0 399.125549 29595.0 421.105438 7023.0 438.10788 4139.0 439.120026 25518.0 481.164673 3642278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115909 PEPMASS=503.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccc(Cl)cc1)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-10-6-3-7-21(26)28-27-24(30-22-8-4-5-9-23(22)31-28)15-19(16-25(27)32)18-11-13-20(29)14-12-18/h3-14,17,19,28,30-31H,15-16H2,1-2H3 INCHIAUX=ORNLUXKJFDLMNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115909 SCANS=13475 59.76952 2414.0 61.52317 2653.0 61.810741 2159.0 65.194908 2482.0 80.917213 2329.0 82.406387 3295.0 92.873482 2461.0 125.76265 2481.0 131.061447 12148.0 166.731873 2881.0 199.550903 2644.0 352.002808 2904.0 457.169037 38012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115910 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-5,7-dimethylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCC4(CC3)OCCO4)cc(=O)oc2c1 INCHI=InChI=1S/C19H23NO4/c1-13-9-14(2)18-15(11-17(21)24-16(18)10-13)12-20-5-3-19(4-6-20)22-7-8-23-19/h9-11H,3-8,12H2,1-2H3 INCHIAUX=IFJZLNJTMWTALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115910 SCANS=13476 53.039089 59799.0 55.018349 24205.0 56.049992 23097.0 57.939529 2590.0 68.050117 4334.0 70.065536 58953.0 71.049561 345946.0 80.049828 12664.0 81.033958 3852.0 82.065407 54321.0 83.049431 61107.0 83.073151 3429.0 84.044746 44544.0 84.081207 2837.0 84.960678 3188.0 86.060333 5712.0 87.044281 65059.0 91.054443 35385.0 91.473053 3219.0 92.378166 3624.0 94.065483 27429.0 98.059959 17651.0 98.98381 3270.0 99.044128 158576.0 105.070053 5832.0 109.781708 3511.0 110.059937 11267.0 112.075706 442123.0 112.779968 3804.0 115.054543 13013.0 115.075211 14615.0 116.062088 18971.0 117.070091 11676.0 119.07325 6749.0 119.085167 19075.0 120.080917 5250.0 121.064682 6424.0 123.387367 4117.0 128.061905 44416.0 128.070953 23213.0 129.069916 19965.0 130.077789 4180.0 131.08551 107307.0 133.064941 3826.0 133.101349 6632.0 134.0961 15179.0 135.080185 19182.0 141.069733 4632.0 142.049942 22419.0 142.077621 12775.0 142.088028 4011.0 143.085541 77248.0 145.064972 15974.0 145.10112 87465.0 145.153915 2918.0 146.072128 3488.0 146.095886 7307.0 147.080414 21873.0 148.075378 3716.0 154.077942 3363.0 155.07225 3344.0 155.084885 11723.0 156.10202 153195.0 157.101181 4053.0 158.072495 17473.0 159.08046 603035.0 160.111694 23387.0 161.059906 13813.0 161.095963 57436.0 162.091385 89558.0 167.074371 4590.0 168.081406 5718.0 169.088455 4236.0 170.095779 11566.0 171.080048 42490.0 172.111816 16497.0 173.096344 157191.0 174.091553 73348.0 175.075363 798477.0 180.091812 3217.0 182.096298 6578.0 183.08075 5297.0 184.112427 3591.0 185.059555 22173.0 185.083054 16053.0 185.09906 4245.0 186.092133 14936.0 187.075226 235010.0 188.106995 128228.0 189.091263 21792.0 196.112305 4195.0 197.096024 4121.0 198.09259 3690.0 199.075958 49068.0 200.107056 78869.0 201.091217 32008.0 204.101715 3646.0 209.1194 3918.0 211.072357 3400.0 212.106628 11580.0 213.078094 4001.0 214.085464 31007.0 214.121643 33987.0 215.106232 4718.0 216.101883 440467.0 224.106201 6474.0 226.085602 5030.0 226.122528 15151.0 228.101761 918832.0 239.106689 5202.0 240.100967 3904.0 240.109528 4351.0 240.137909 48352.0 242.117111 91433.0 244.133331 19952.0 253.110825 4159.0 268.132812 133079.0 268.164062 6493.0 286.143433 167267.0 287.150726 13143.0 288.159485 4383.0 330.169678 3107315.0 336.161285 3217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115911 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-5,7-dimethylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCC4(CC3)OCCO4)cc(=O)oc2c1 INCHI=InChI=1S/C19H23NO4/c1-13-9-14(2)18-15(11-17(21)24-16(18)10-13)12-20-5-3-19(4-6-20)22-7-8-23-19/h9-11H,3-8,12H2,1-2H3 INCHIAUX=IFJZLNJTMWTALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115911 SCANS=13477 60.53368 2350.0 73.947983 2924.0 80.14312 2014.0 82.395126 2249.0 83.736526 2283.0 87.319656 2040.0 93.952728 2246.0 118.653343 2603.0 120.463913 2127.0 146.705963 2265.0 347.361572 2137.0 352.15155 348626.0 370.163208 14197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115912 PEPMASS=338.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lobeline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115912 SCANS=13478 51.02338 5238.0 55.018169 6264.0 55.054722 5541.0 56.0499 9552.0 58.02906 7740.0 58.065639 44897.0 65.038818 9716.0 67.041908 5970.0 67.054573 112507.0 68.049843 271679.0 69.070183 18414.0 69.19352 4277.0 70.065483 675020.0 73.928848 4712.0 77.038986 26234.0 79.054497 349761.0 80.049713 56208.0 81.033524 45330.0 81.057571 187100.0 81.070053 35542.0 82.065247 95663.0 84.081093 25146.0 91.054337 615354.0 94.065224 473793.0 95.049263 53080.0 95.836777 6435.0 96.080841 13789253.0 96.325798 8464.0 97.088364 6477.0 98.096397 1767468.0 103.054108 26215.0 104.260162 4777.0 105.033432 4337874.0 105.069298 44620.0 107.049156 129346.0 108.080643 204502.0 109.088516 415716.0 110.096481 60498.0 114.091293 148477.0 115.053848 29060.0 117.069794 103272.0 118.064987 7780.0 122.096573 6630.0 128.061859 138626.0 129.069611 75556.0 131.08551 77889.0 133.064743 19925.0 136.075455 6066.0 141.070023 86196.0 142.077362 5715.0 143.085434 389599.0 144.057953 4163.0 145.064316 6791.0 146.096069 27590.0 148.112137 33669.0 155.085449 5881.0 157.064545 7256.0 157.101273 10052.0 159.080185 93660.0 159.117157 4713.0 160.110596 4283.0 162.091171 6151.0 167.085281 24975.0 169.100861 23803.0 170.096008 33777.0 171.116699 5550.0 172.111786 6864.0 174.127441 21716.0 185.095963 26738.0 185.118057 5942.0 187.110504 6460.0 187.143997 4563.0 188.106369 69398.0 198.127365 26517.0 200.143204 1392904.0 212.192215 4830.0 216.138107 1229864.0 218.153671 728807.0 233.297318 4475.0 320.15567 8100.0 320.200256 555609.0 338.210846 8548520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115913 PEPMASS=338.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lobeline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115913 SCANS=13479 51.023441 5931.0 53.03915 14036.0 58.02935 4153.0 58.065578 31663.0 67.054573 50490.0 68.049797 129110.0 68.479431 3674.0 69.070068 8451.0 70.065422 382895.0 71.668747 3452.0 77.038788 6849.0 79.054466 172245.0 80.049721 20901.0 81.033669 21079.0 81.057472 99288.0 81.070007 19830.0 82.065147 48980.0 84.081032 6192.0 91.054291 303881.0 94.065163 261535.0 95.049347 36935.0 95.837463 6437.0 96.080772 7421291.0 96.324959 4439.0 98.096352 955944.0 103.054321 12687.0 105.033401 2201510.0 105.069237 25773.0 107.049057 73311.0 108.080681 87505.0 109.088478 205605.0 110.09613 30683.0 114.083092 6577.0 114.091171 85395.0 115.054062 15321.0 116.494423 3587.0 117.069702 48915.0 118.064552 5929.0 118.652397 4243.0 120.08046 5726.0 128.061798 57066.0 129.069534 58182.0 131.085388 47499.0 133.064316 4430.0 141.06987 43092.0 143.085312 208520.0 146.096329 15857.0 148.111923 15163.0 157.100937 6705.0 159.080353 49512.0 162.090759 4149.0 166.076721 3806.0 167.084793 8713.0 169.10112 5877.0 170.095581 13957.0 174.127853 7330.0 185.095566 4422.0 188.106461 35790.0 198.127701 18669.0 200.14299 687704.0 216.137909 707372.0 218.153519 414214.0 276.688843 3897.0 320.200073 312565.0 338.210541 4612524.0 339.824463 4870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115914 PEPMASS=360.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lobeline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115914 SCANS=13480 53.809929 2200.0 56.600891 2640.0 66.7276 2862.0 70.065529 5927.0 83.745728 2331.0 84.903122 2495.0 91.111748 2195.0 96.080841 95170.0 98.096458 269728.0 114.091179 26180.0 143.046631 33514.0 143.08522 11052.0 161.619598 2689.0 171.981979 2319.0 179.577621 2714.0 218.153839 136920.0 240.135574 292472.0 360.192841 214859.0 528.208679 2709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115915 PEPMASS=320.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lobeline CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1 INCHI=InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19-,20+,21-/m0/s1 INCHIAUX=MXYUKLILVYORSK-HBMCJLEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115915 SCANS=13481 53.039059 22036.0 56.049919 3286.0 67.054741 9963.0 68.049896 20039.0 70.065422 28422.0 70.593727 2460.0 73.952171 3288.0 79.054573 17789.0 81.033867 2720.0 81.057404 18059.0 82.065437 31750.0 91.054314 183593.0 94.06514 34356.0 95.049057 5363.0 96.080841 1107703.0 103.0541 5480.0 105.033417 298182.0 105.069801 14937.0 108.080658 54009.0 109.08857 113778.0 109.097153 3705.0 110.096283 17968.0 115.053917 2921.0 117.069962 21877.0 128.061752 16386.0 129.069702 13644.0 131.085281 18169.0 141.069733 15082.0 143.085388 37967.0 146.096115 11265.0 148.110962 4803.0 159.080185 3756.0 162.09053 3187.0 169.101044 3085.0 174.127106 6554.0 198.127548 10996.0 200.143127 444924.0 216.138062 365707.0 320.200195 743011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115916 PEPMASS=187.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methyl-1,2,3,4-tetrahydropyridino[4,3-b]indole CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2[nH]c3ccccc3c2C1 INCHI=InChI=1S/C12H14N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,13H,6-8H2,1H3 INCHIAUX=FYHWPFXPFFPQRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115916 SCANS=13482 54.014938 2538.0 55.934971 44112.0 59.377491 2305.0 61.011089 4440.0 63.08939 2546.0 66.744537 2560.0 71.929497 2869.0 72.937607 16647.0 73.953888 4150.0 74.691177 2592.0 83.085777 14134.0 88.021843 56521.0 89.940239 5201.0 90.948036 25128.0 104.285454 3566.0 105.934677 19696.0 107.949867 3495.0 113.963516 6497.0 115.054024 4901.0 116.951599 22917.0 117.069717 5153.0 117.959137 12453.0 118.559052 3081.0 118.942543 15546.0 118.967278 29659.0 123.945229 5554.0 126.019661 2560.0 128.950775 17273.0 130.06485 6101.0 134.961365 5370.0 135.945404 7017.0 136.214615 5029.0 136.95369 4558.0 143.072693 26327.0 143.634384 5411.0 144.080887 8314604.0 144.529587 5393.0 145.796478 2994.0 146.961288 11582.0 153.955276 2840.0 158.096481 167083.0 159.006653 19057.0 163.940918 20992.0 163.96489 4361.0 166.27182 2953.0 181.949799 14480.0 187.001053 5458.0 187.123047 325818.0 215.403015 3014.0 255.189911 2859.0 268.769348 2642.0 307.508514 3038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115917 PEPMASS=589.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-(2-pyridyl)carbamoyl)pentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccn5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C37H52N2O4/c1-23(40)43-28-13-14-35(6)27(32(28,2)3)12-15-37(8)30(35)26(41)21-24-25-22-34(5,31(42)39-29-11-9-10-20-38-29)17-16-33(25,4)18-19-36(24,37)7/h9-11,20-21,25,27-28,30H,12-19,22H2,1-8H3,(H,38,39,42) INCHIAUX=HLFDBGBBWUJBTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115917 SCANS=13483 53.0392 4114.0 54.06229 4365.0 55.054741 41442.0 57.07037 13940.0 59.0494 3600.0 65.038834 6040.0 67.054642 102823.0 69.033997 9584.0 69.070251 80748.0 70.64727 3794.0 71.049309 4337.0 78.034187 22564.0 79.054573 81677.0 81.070183 367848.0 82.396187 4093.0 83.049522 54272.0 83.085899 47883.0 91.054352 72614.0 92.371017 4617.0 93.069992 238214.0 94.052589 4068.0 94.234772 3939.0 95.04924 38598.0 95.060501 925125.0 95.085617 469243.0 96.044449 161694.0 97.064842 42469.0 97.101067 39637.0 98.344757 3642.0 104.281433 6011.0 105.044647 15037.0 105.069893 242379.0 107.04924 16836.0 107.085533 348068.0 109.064789 38718.0 109.101212 215365.0 111.080544 14937.0 111.11657 5214.0 117.069946 23217.0 119.085518 455371.0 121.039627 177938.0 121.049133 7340.0 121.064682 32771.0 121.101173 286569.0 123.080254 38716.0 123.116669 90988.0 125.09668 8984.0 129.070251 7767.0 131.085373 71482.0 131.095444 4755.0 133.064835 4865.0 133.101151 326355.0 135.080643 65901.0 135.116714 236139.0 137.096329 16130.0 137.132767 34870.0 139.111847 15079.0 142.078613 3681.0 143.085266 37736.0 144.093277 4988.0 145.101151 104833.0 146.109207 7855.0 147.080307 43506.0 147.116776 210651.0 149.096008 78390.0 149.132477 65700.0 151.112137 6682.0 153.127106 5477.0 155.086166 6465.0 157.101349 93785.0 158.109009 7640.0 159.080231 12722.0 159.116638 111934.0 160.124756 5881.0 161.096207 86921.0 161.132446 135612.0 163.112 22030.0 163.148636 27016.0 169.101425 15325.0 171.11676 66522.0 172.124252 13832.0 173.096008 37373.0 173.132248 168794.0 175.111633 98970.0 175.148087 258758.0 177.127289 4800.0 177.163666 71726.0 183.11731 20880.0 184.124969 6380.0 185.132446 37000.0 187.112 16760.0 187.14798 79126.0 189.128311 61885.0 189.163559 377478.0 191.142395 7080.0 191.180008 14165.0 196.124344 4145.0 197.132843 50247.0 198.140427 5479.0 199.115356 5436.0 199.148285 93091.0 201.128098 28621.0 201.163284 32586.0 203.143188 16082.0 203.17926 4768.0 209.132553 8443.0 211.148346 24731.0 213.127182 7051.0 213.163849 23249.0 215.142975 42856.0 215.179398 8696.0 217.158508 115005.0 223.147888 7827.0 225.163742 14521.0 227.141495 6035.0 227.179626 16000.0 229.158417 17614.0 229.194626 8104.0 231.174103 17396.0 235.169662 17281.0 239.179764 20364.0 241.194107 8420.0 243.174789 4557.0 243.210266 15518.0 251.180115 7197.0 253.194672 41865.0 255.173584 4634.0 257.189301 9057.0 258.450653 4279.0 259.205933 6224.0 267.210297 9317.0 271.204987 58666.0 277.179352 18163.0 285.221558 7432.0 311.208496 30262.0 323.274261 5366.0 389.316406 6175.0 407.329712 9081.0 449.340027 7480.0 467.35321 14596.0 571.393433 6226.0 589.399597 3813940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115918 PEPMASS=1177.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-(2-pyridyl)carbamoyl)pentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccn5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C37H52N2O4/c1-23(40)43-28-13-14-35(6)27(32(28,2)3)12-15-37(8)30(35)26(41)21-24-25-22-34(5,31(42)39-29-11-9-10-20-38-29)17-16-33(25,4)18-19-36(24,37)7/h9-11,20-21,25,27-28,30H,12-19,22H2,1-8H3,(H,38,39,42) INCHIAUX=HLFDBGBBWUJBTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115918 SCANS=13484 83.0494 93083.0 83.085716 70102.0 91.054337 169040.0 93.070053 354971.0 95.049248 93865.0 95.060539 1738453.0 95.085663 842965.0 96.044533 358113.0 97.064941 85053.0 97.101173 40580.0 105.045143 15768.0 105.069878 440226.0 107.049171 17659.0 107.085571 572177.0 109.065002 80607.0 109.101196 365788.0 111.080704 30452.0 113.220413 7326.0 117.07003 14100.0 119.085587 862250.0 121.039642 507285.0 121.065269 52620.0 121.101196 556339.0 123.055634 17523.0 123.080544 70968.0 123.116768 184552.0 125.096626 12913.0 129.069656 10800.0 131.085724 118748.0 133.101212 621240.0 135.08049 114213.0 135.116776 530602.0 137.096207 46180.0 137.132324 52647.0 139.111267 24049.0 143.085175 64983.0 144.093613 8819.0 145.101105 200045.0 147.080597 70318.0 147.116821 428736.0 149.096146 139233.0 149.132462 136617.0 151.111481 13796.0 155.085922 9595.0 157.101303 167320.0 159.080154 14488.0 159.116867 228583.0 160.124771 13787.0 161.096115 178348.0 161.132477 304495.0 163.112366 54574.0 163.148254 66480.0 165.128784 9472.0 169.101395 36175.0 171.116867 114424.0 173.081482 7446.0 173.096451 49638.0 173.132477 376356.0 175.111816 194651.0 175.148056 663618.0 177.127151 15951.0 177.164001 178402.0 183.116867 32033.0 185.132584 96664.0 187.112228 44274.0 187.148132 180208.0 189.12973 106389.0 189.163712 1112110.0 191.142685 18508.0 191.17923 82270.0 195.118622 10552.0 197.13208 75927.0 199.112961 8567.0 199.148117 286821.0 199.167511 14972.0 201.128143 68544.0 201.163681 91162.0 203.143524 37637.0 207.175598 29235.0 209.13266 16311.0 210.33049 8690.0 211.149063 55108.0 213.163605 72696.0 215.142929 116095.0 215.179916 44197.0 217.134796 17183.0 217.158646 389729.0 217.194702 12337.0 219.174606 11479.0 223.149261 9449.0 225.163681 35173.0 227.141678 11190.0 227.179733 46917.0 229.159042 35814.0 229.195114 28001.0 231.174759 49429.0 235.168716 58196.0 237.163574 15224.0 239.179688 31701.0 241.1577 9989.0 241.195023 45491.0 243.174164 29630.0 243.212112 29279.0 245.190475 40678.0 253.194839 111194.0 255.17659 11560.0 255.211212 13894.0 257.190399 12972.0 259.204437 9381.0 265.195923 16899.0 267.182526 8357.0 267.21167 43144.0 269.191681 8127.0 271.20517 172770.0 277.177795 75454.0 279.211517 10765.0 283.207367 27844.0 285.221436 18000.0 295.21228 12754.0 309.258209 10064.0 311.210419 134005.0 333.256104 9380.0 339.206085 18072.0 345.243378 8854.0 389.321381 45198.0 407.328857 53384.0 449.340515 60874.0 467.351074 124218.0 529.379639 32116.0 571.391174 68850.0 589.399963 10808028.0 590.40387 31905.0 794.524475 8806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115919 PEPMASS=289.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccnc2)cc(OC)c1OC INCHI=InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18) INCHIAUX=PGTYKYABUDWSST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115919 SCANS=13485 51.02367 3687.0 53.03912 13960.0 57.289169 2692.0 65.038834 11464.0 67.041977 3925.0 69.033859 3891.0 75.044212 7283.0 79.054497 64089.0 81.033897 20036.0 81.070084 40203.0 83.049309 3534.0 84.959679 5988.0 90.976936 14848.0 91.054459 3208.0 92.381279 4032.0 93.034042 3221.0 94.041946 4623.0 94.052643 126223.0 95.04921 5575.0 95.060303 58530.0 96.044441 450790.0 96.056557 21498.0 99.044037 4088.0 104.288437 3453.0 107.049179 5168.0 107.820793 3046.0 108.056824 11815.0 109.064751 56200.0 111.080147 19391.0 113.023216 17694.0 113.059753 12795.0 116.279121 3507.0 121.039597 836185.0 122.035927 34170.0 123.044121 3811.0 124.051758 69664.0 127.038742 3533.0 128.046646 42912.0 134.035828 13543.0 135.043945 151250.0 135.055847 4879.0 137.023438 12623.0 139.075302 165550.0 141.01799 37566.0 143.07016 5623.0 151.038895 12289.0 152.046616 184340.0 154.061356 3507.0 156.041565 71191.0 163.038818 56640.0 163.907349 3123.0 165.017868 5867.0 167.069626 6573.0 179.034042 7398.0 181.049408 85992.0 184.036362 18424.0 185.080658 20007.0 194.081268 6040.0 195.065079 2538770.0 199.085876 4372.0 210.432678 2977.0 215.083481 10474.0 220.935349 4453.0 227.080414 31402.0 228.088974 26788.0 231.075546 15395.0 237.907364 6742.0 241.061829 3763.0 243.076126 352909.0 245.09166 27241.0 255.076019 98157.0 256.083984 24198.0 257.056122 5197.0 259.070892 300501.0 265.903137 6421.0 273.086426 171531.0 274.094788 15375.0 288.07309 4406.0 289.117798 3015242.0 523.295959 3349.0 536.307434 3351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115920 PEPMASS=287.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccnc2)cc(OC)c1OC INCHI=InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18) INCHIAUX=PGTYKYABUDWSST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115920 SCANS=13486 55.233501 2289.0 63.60252 2402.0 65.002853 4832.0 65.03904 2180.0 81.034302 10727.0 82.415428 3279.0 82.691704 2464.0 93.034721 5259.0 95.013687 4490.0 104.306976 2624.0 109.029549 36376.0 117.046272 3467.0 118.679047 2348.0 119.025368 2812.0 120.009422 16653.0 120.993118 5487.0 125.024803 3335.0 135.0327 45081.0 137.024567 97579.0 138.289429 2185.0 153.019775 16838.0 155.034927 16056.0 164.000046 2669.0 169.041489 5497.0 173.035294 4086.0 185.036148 11547.0 198.043381 2416.0 202.038437 21505.0 210.38829 4458.0 213.030823 83829.0 214.036224 2522.0 226.038452 10279.0 227.046295 4870.0 228.054916 4289.0 229.062958 18100.0 239.0466 36101.0 241.024719 24758.0 241.063217 3826.0 242.033554 194806.0 243.078033 16070.0 255.040222 5545.0 256.049622 44776.0 257.057159 460892.0 271.072723 42468.0 272.080292 112725.0 287.104065 502972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115921 PEPMASS=323.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccnc2)cc(OC)c1OC INCHI=InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18) INCHIAUX=PGTYKYABUDWSST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115921 SCANS=13487 53.667179 2131.0 74.922997 2198.0 92.399277 3118.0 125.334999 2093.0 146.961197 3588.0 147.508575 2546.0 251.964233 2422.0 257.057465 9124.0 287.105072 9801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115922 PEPMASS=311.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-pyridyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccnc2)cc(OC)c1OC INCHI=InChI=1S/C15H16N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h4-9H,1-3H3,(H,17,18) INCHIAUX=PGTYKYABUDWSST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115922 SCANS=13488 82.403816 3691.0 87.779663 2039.0 92.732773 2319.0 98.06929 2705.0 139.736145 2249.0 140.910782 2058.0 177.083389 2285.0 311.100586 9011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115923 PEPMASS=312.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2,6-dimethoxyphenoxy)methyl]hydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(OC)c1OCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C18H17NO4/c1-21-15-8-5-9-16(22-2)18(15)23-11-12-10-17(20)19-14-7-4-3-6-13(12)14/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=DDRPUGIKFWHCRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115923 SCANS=13489 60.958111 4901.0 65.038963 48762.0 79.735153 4626.0 85.028793 3912.0 89.039017 5893.0 90.046356 26133.0 92.387306 4178.0 93.033737 58862.0 107.048973 19982.0 109.028008 5878.0 110.036217 6947.0 111.044128 63684.0 115.054367 5300.0 117.056877 16650.0 118.040916 9472.0 124.051788 32024.0 125.059593 22051.0 130.06517 327316.0 131.072617 8899.0 132.04422 14986.0 139.038956 427853.0 140.049332 49063.0 141.057236 382083.0 145.052551 5711.0 146.059738 8841.0 153.054947 47174.0 154.062408 1776202.0 157.987076 4647.0 158.060104 112533.0 158.551132 5878.0 159.067841 13792836.0 160.073547 3958.0 167.070892 31248.0 172.075302 25896.0 180.080475 20056.0 181.049332 159551.0 181.088547 7705.0 182.083847 4305.0 184.076492 8806.0 191.073776 6203.0 192.080536 26446.0 194.095688 8862.0 195.064713 8987.0 196.075089 51831.0 198.091629 6969.0 204.080307 18296.0 205.087433 17567.0 206.09668 9428.0 208.075119 104340.0 208.274536 19016.0 209.08313 66472.0 210.08876 13770.0 219.067963 16023.0 220.075363 176733.0 221.08226 16441.0 222.054764 17403.0 222.091003 76618.0 223.099289 85258.0 224.072433 4086.0 224.10611 9058.0 232.076096 6203.0 233.08345 137287.0 234.090134 61586.0 235.09462 4275.0 236.070267 215262.0 236.097702 7036.0 237.079483 54725.0 248.070099 67460.0 249.078522 60430.0 250.058716 7997.0 250.085983 122303.0 251.094482 67166.0 252.100784 99461.0 254.081207 74455.0 255.088104 6341.0 260.070068 42661.0 261.078064 89293.0 262.084991 72055.0 264.065033 343756.0 265.073151 50596.0 266.080597 40447.0 267.052124 7097.0 268.096069 19518.0 269.105377 17132.0 270.112091 17409.0 278.080414 86784.0 279.088684 157055.0 280.096558 256774.0 281.06723 29951.0 282.075775 369407.0 292.040985 27876.0 296.091431 252920.0 297.099152 150063.0 300.032288 4341.0 301.047882 23936.0 311.11145 5780.0 312.122559 5392161.0 332.037109 6597.0 350.990356 3806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115924 PEPMASS=334.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2,6-dimethoxyphenoxy)methyl]hydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(OC)c1OCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C18H17NO4/c1-21-15-8-5-9-16(22-2)18(15)23-11-12-10-17(20)19-14-7-4-3-6-13(12)14/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=DDRPUGIKFWHCRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115924 SCANS=13490 62.62014 3153.0 63.056461 2971.0 64.189751 2822.0 73.958572 3456.0 100.426628 2558.0 150.186234 2943.0 161.020752 22996.0 167.853653 3175.0 176.044373 2641954.0 181.049667 372091.0 194.055313 16939.0 217.07048 40046.0 222.076324 11833.0 292.042419 53379.0 293.045593 275796.0 304.093658 17781.0 334.104584 1820639.0 375.133087 11410.0 573.856995 3432.0 672.918518 3176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115925 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-phenylacetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C16H17NO3/c1-19-13-8-9-14(15(11-13)20-2)17-16(18)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18) INCHIAUX=YAHDAZCBRMWZEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115925 SCANS=13491 58.96101 22856.0 59.621849 3118.0 63.023399 3661.0 65.039032 72711.0 67.054787 3548.0 74.931488 23968.0 90.83065 4001.0 91.054413 4865312.0 91.278961 4937.0 92.049202 4567.0 94.065132 6632.0 95.049278 57520.0 100.07618 24220.0 100.318703 3636.0 104.283348 4417.0 107.036438 22263.0 108.044594 14574.0 110.060387 4925.0 118.652634 3973.0 122.060028 825886.0 123.06778 257767.0 124.039307 316905.0 124.076767 4654.0 132.080353 6177.0 136.974609 5882.0 138.054703 76001.0 139.06282 2763675.0 153.078583 78005.0 153.581512 3900.0 153.593613 7936.0 154.086197 8132363.0 154.580215 10286.0 154.984879 13332.0 170.954727 6321.0 213.529358 4343.0 254.118011 6443.0 272.127686 726454.0 272.257324 18779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115926 PEPMASS=294.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-phenylacetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C16H17NO3/c1-19-13-8-9-14(15(11-13)20-2)17-16(18)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18) INCHIAUX=YAHDAZCBRMWZEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115926 SCANS=13492 66.733414 2113.0 78.955566 2467.0 80.145554 2483.0 84.960114 2318.0 88.398499 2179.0 213.597458 3173.0 294.109741 2102476.0 312.119202 3479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115927 PEPMASS=433.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-phenyl-2-(phenylazamethylene)-1 ,3-thiazolidin-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1O INCHI=InChI=1S/C24H20N2O4S/c1-29-19-13-16(14-20(30-2)22(19)27)15-21-23(28)26(18-11-7-4-8-12-18)24(31-21)25-17-9-5-3-6-10-17/h3-15,27H,1-2H3/b21-15-,25-24- INCHIAUX=ILJZTQJFNMSQKP-PSYZWBJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115927 SCANS=13493 50.990261 3517.0 52.82082 3595.0 53.039051 22823.0 58.11293 3543.0 63.84948 3290.0 65.038879 84006.0 66.533569 3184.0 68.376846 3634.0 71.877609 2908.0 78.046623 4239.0 79.054482 6682.0 89.038673 4542.0 91.054253 5455.0 92.04953 799404.0 93.057541 5427.0 95.049263 5766.0 97.010521 3353.0 102.30188 3419.0 104.050484 4210.0 106.449768 3250.0 107.049019 130676.0 107.057381 6748.0 109.010551 40922.0 117.044861 32036.0 117.053001 3412.0 117.056534 2964.0 118.04113 3819.0 120.044197 33217.0 120.619942 3088.0 121.01078 20056.0 123.026154 103947.0 133.010895 13641.0 133.075684 6930.0 135.044525 3275.0 135.997665 63289.0 136.021927 4645.0 137.005188 7117.0 146.036514 3311.0 149.00531 36617.0 150.013412 7954.0 151.021042 683291.0 154.008408 5456.0 155.673233 3393.0 161.004135 7587.0 161.016953 19063.0 163.038925 20278.0 163.992462 12874.0 166.007477 4657.0 167.015884 7875.0 167.069946 27371.0 168.024078 25889.0 168.080627 31791.0 177.000275 110189.0 177.017258 6676.0 178.008133 11501.0 178.062271 158758.0 179.015884 381901.0 180.023865 16072.0 180.995377 25657.0 189.000244 14983.0 191.987518 16783.0 194.083786 7307.0 195.012024 22761.0 195.091461 1685041.0 196.018585 130936.0 196.075485 5517.0 205.050705 5508.0 207.01088 201514.0 209.026749 11318.0 209.081009 3443.0 209.998627 4718.0 211.041992 137579.0 221.996948 4050.0 223.005936 5402.0 224.053284 3745.0 226.031235 5300.0 227.03949 12827.0 236.069092 4169.0 237.021362 48720.0 238.031326 5489.0 239.036819 21591.0 252.047073 7246.0 255.03476 20235.0 274.056641 3574.0 298.050568 7177.0 323.363434 3685.0 375.083954 4741.0 389.095917 4218.0 417.088409 38040.0 418.097626 5680.0 433.120789 2421467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115928 PEPMASS=431.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-phenyl-2-(phenylazamethylene)-1 ,3-thiazolidin-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1O INCHI=InChI=1S/C24H20N2O4S/c1-29-19-13-16(14-20(30-2)22(19)27)15-21-23(28)26(18-11-7-4-8-12-18)24(31-21)25-17-9-5-3-6-10-17/h3-15,27H,1-2H3/b21-15-,25-24- INCHIAUX=ILJZTQJFNMSQKP-PSYZWBJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115928 SCANS=13494 52.959229 2370.0 59.70533 2755.0 73.448593 2813.0 75.023453 2915.0 75.29892 2689.0 91.018532 18515.0 93.034378 3503.0 95.778671 2926.0 105.1492 2921.0 106.995377 4835.0 114.643379 3241.0 118.679268 2902.0 119.00473 4515.0 119.013741 91978.0 122.990639 4698.0 134.991043 11751.0 150.986038 44916.0 151.00322 40239.0 157.999573 2908.0 166.027145 22068.0 168.043976 3019.0 168.988892 3634.0 178.007935 4948.0 178.980728 654159.0 192.99617 14564.0 194.004166 631592.0 206.975128 43358.0 209.027634 320291.0 210.056046 3303.0 228.990112 3983.0 230.985596 3232.0 237.022156 20921.0 238.050995 68782.0 254.02713 5317.0 266.985687 3917.0 316.983826 4280.0 326.712219 3041.0 401.059296 33919.0 410.973511 5702.0 416.083832 122733.0 430.978058 28546.0 431.106964 633986.0 437.267212 2948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115929 PEPMASS=432.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-3-phenyl-2-(phenylazamethylene)-1 ,3-thiazolidin-4-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1O INCHI=InChI=1S/C24H20N2O4S/c1-29-19-13-16(14-20(30-2)22(19)27)15-21-23(28)26(18-11-7-4-8-12-18)24(31-21)25-17-9-5-3-6-10-17/h3-15,27H,1-2H3/b21-15-,25-24- INCHIAUX=ILJZTQJFNMSQKP-PSYZWBJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115929 SCANS=13495 60.0023 2359.0 62.739151 2620.0 65.038948 6245.0 68.136673 2539.0 82.408546 3018.0 92.04319 5004.0 92.049469 120234.0 93.057327 2717.0 102.587288 2650.0 118.665657 3651.0 121.009972 3494.0 131.048828 3396.0 135.025818 4978.0 137.004562 4448.0 149.005661 18404.0 151.02092 16932.0 163.020706 11422.0 164.028748 51343.0 167.016296 28115.0 177.000458 4119.0 179.016403 17884.0 191.015732 17564.0 195.010941 85556.0 195.091415 506953.0 207.009598 4807.0 209.025757 3592.0 210.03421 287984.0 237.020096 5522.0 281.277802 2537.0 338.022644 2860.0 373.103668 4224.0 385.098938 5829.0 386.107513 16399.0 389.092987 4764.0 401.094696 182707.0 413.094055 20650.0 414.102722 43538.0 417.088135 21116.0 431.105469 59857.0 432.112885 109026.0 433.121185 60961.0 446.094025 17450.0 497.497437 3048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115930 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthoxylin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(C)=O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 INCHIAUX=FBUBVLUPUDBFME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115930 SCANS=13496 51.023529 4507.0 53.039101 41453.0 53.32346 3182.0 55.018459 12725.0 56.96524 6102.0 57.0341 5903.0 57.070549 3013.0 65.039108 24811.0 66.046913 12247.0 67.054543 37601.0 68.997414 46064.0 69.033684 3766.0 78.046783 4649.0 79.054497 104747.0 79.059387 4587.0 81.03373 263661.0 81.070259 26926.0 83.1203 2713.0 90.046387 3549.0 91.054337 537112.0 92.062241 4041.0 93.069946 170119.0 94.041344 12883.0 95.049179 70718.0 95.085587 17268.0 96.056908 5788.0 102.046127 3418.0 103.054199 139907.0 105.033386 20552.0 105.044807 3641.0 105.069763 40374.0 107.04921 10740.0 108.020477 24459.0 108.056953 137279.0 109.064812 100694.0 111.043953 7254.0 111.080528 23958.0 118.04126 101626.0 119.04908 275618.0 120.056938 15142.0 121.06469 162526.0 123.04425 25087.0 123.08033 431238.0 124.052567 3965.0 125.059799 17162.0 133.064728 409579.0 135.043945 13401.0 135.055069 4140.0 136.043121 2699.0 136.051849 161543.0 137.059616 162346.0 139.075394 12473.0 140.046326 27644.0 141.05455 40975.0 147.043884 49499.0 148.051773 20603.0 149.023499 19841.0 149.06015 20223.0 149.071381 3393.0 151.075363 1716093.0 153.056366 2984.0 155.07016 454884.0 161.060135 21251.0 163.038956 3684.0 163.468552 3217.0 164.0466 154908.0 166.907333 2905.0 167.033981 58112.0 167.069824 21798.0 177.055069 29482.0 179.07019 2013132.0 182.05751 6075.0 197.08075 2515471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115931 PEPMASS=179.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Xanthoxylin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(C)=O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3 INCHIAUX=FBUBVLUPUDBFME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115931 SCANS=13497 55.018242 15193.0 56.965248 601616.0 62.37413 3268.0 65.038963 54902.0 66.046661 31346.0 67.018242 5670.0 67.051018 4884.0 67.054588 50450.0 67.93515 5456.0 68.997414 79009.0 69.033943 6929.0 70.980751 52691.0 71.773277 4406.0 71.952217 17648.0 73.943001 5164.0 74.975723 8236.0 77.038887 9497.0 78.046654 20494.0 79.021591 8080.0 79.054451 155416.0 80.062149 6643.0 81.033752 328478.0 81.070053 29297.0 88.006989 7292.0 88.99102 19697.0 89.038651 5892.0 89.979958 3689.0 90.046387 15383.0 90.948097 4482.0 91.054329 859669.0 92.025871 5855.0 92.061783 6462.0 92.985893 6433.0 93.063431 8363.0 93.069977 189203.0 93.513092 4327.0 94.04126 22235.0 95.049248 74578.0 95.085732 8073.0 95.500427 8227.0 96.057259 6898.0 96.937424 9503.0 97.011749 14572.0 97.991074 8812.0 101.510773 3912.0 102.046638 7171.0 102.948097 6301.0 102.993973 5961.0 103.054161 232824.0 103.061897 7866.0 104.505653 61453.0 105.009499 22148.0 105.033577 30468.0 105.044289 13702.0 105.07003 54045.0 105.513489 4353.0 106.017441 227819.0 106.040993 19929.0 106.503166 4758.0 107.007133 26632.0 107.049118 22182.0 108.021133 32003.0 108.056969 211258.0 108.518883 6851.0 109.028816 5213.0 109.06469 111341.0 110.002037 7091.0 110.505302 54831.0 111.00898 8209.0 111.043243 4192.0 111.08036 17421.0 112.503159 26108.0 113.007339 6460.0 113.51107 457028.0 114.014977 220703.0 114.518997 24740.0 114.947739 7355.0 115.022789 776740.0 115.508324 7243.0 116.012733 52601.0 117.516693 4747.0 117.525551 39610.0 118.017082 96442.0 118.026512 6089.0 118.041328 194633.0 119.006989 39335.0 119.049088 299582.0 119.510941 249584.0 120.015244 66094.0 120.057037 21619.0 120.500458 8696.0 120.51873 19539.0 121.004799 5080.0 121.029083 5524.0 121.064774 175082.0 121.508263 21817.0 122.516281 485980.0 123.004379 5270.0 123.020248 242341.0 123.044189 33941.0 123.080368 434624.0 123.524483 35275.0 124.011063 12899.0 124.028107 209496.0 125.019112 53357.0 125.059677 7526.0 125.522331 25360.0 126.530663 122860.0 127.022537 291484.0 128.012177 51017.0 128.516281 2261841.0 129.020111 95134.0 129.031647 6599.0 129.50589 136961.0 129.523926 5199.0 130.009613 20610.0 131.018585 37651.0 131.522064 18718.0 132.025757 6060.0 132.958786 9056.0 133.064758 533364.0 134.024445 32824.0 134.036041 93483.0 134.527985 16589.0 135.020294 6020.0 135.044067 19947.0 135.536026 27698.0 136.028107 2614821.0 136.051926 219897.0 137.017624 39343.0 137.029236 8959.0 137.059677 218742.0 137.521637 2967201.0 138.025284 23200.0 138.511383 251806.0 138.530472 112512.0 140.024292 396837.0 140.527145 22469.0 140.950912 14985.0 141.013702 15161.0 141.054428 24093.0 142.966888 6596.0 145.03334 5078876.0 145.535934 8130.0 146.035828 33528.0 146.526642 118155.0 147.043716 61026.0 147.53595 854993.0 148.037521 7987.0 148.051407 23382.0 149.030182 325047.0 149.059021 26450.0 150.019028 21763.0 151.075317 1721588.0 151.532257 44208.0 153.053864 5237.0 154.038574 498806.0 155.974472 30643.0 156.541336 1506408.0 157.042343 19574.0 158.545837 6436.0 159.043854 137724.0 160.537598 27602.0 161.059631 137347.0 163.039108 15289.0 164.046631 208428.0 164.985977 15009.0 165.054153 27017.0 165.546494 73558.0 166.057343 7412.0 167.001129 22870.0 168.049271 220016.0 168.065292 7743.0 174.969925 5684.0 177.054871 46123.0 179.070175 2027663.0 179.556915 25192.0 181.016525 4666.0 182.996155 90103.0 185.011566 30134.0 192.979813 31450.0 194.994644 5968.0 197.012634 28181.0 199.026489 4310.0 200.00032 7324.0 201.006485 121897.0 209.010193 6342.0 210.990707 19075.0 211.02742 210672.0 213.008713 5228.0 215.022568 30974.0 219.016403 14468.0 224.021866 4047.0 225.007523 35400.0 227.022339 16168.0 229.038055 473920.0 238.013596 6444.0 243.017532 46121.0 247.049728 50367.0 252.054001 20627.0 253.037659 59064.0 256.023895 9219.0 261.028961 6894.0 271.048065 129315.0 289.058228 6403.0 294.064087 4562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115932 PEPMASS=408.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-y l 2-methylpropanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)OC1CC(n2cnc3c(O)nc(N=C(O)C(C)C)nc32)OC1CO INCHI=InChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26) INCHIAUX=YGXHUYJWEQYFFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115932 SCANS=13498 53.00293 2456.0 58.96077 3727.0 69.033943 832174.0 71.049492 18827.0 73.982071 4377.0 77.36055 2707.0 81.033783 77567.0 89.059967 42004.0 99.044159 240951.0 110.03463 20326.0 128.045044 14877.0 135.030243 45667.0 152.056732 1506550.0 153.040833 146121.0 154.024841 14061.0 180.052338 3240.0 183.433243 3147.0 204.066101 3983.0 204.087784 125024.0 208.147964 3259.0 222.098557 1373393.0 229.256531 3034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115933 PEPMASS=406.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-y l 2-methylpropanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)OC1CC(n2cnc3c(O)nc(N=C(O)C(C)C)nc32)OC1CO INCHI=InChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26) INCHIAUX=YGXHUYJWEQYFFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115933 SCANS=13499 50.805161 2261.0 55.076561 2273.0 59.93951 2673.0 87.039284 4583.0 87.045097 116492.0 104.343811 2797.0 106.028633 5806.0 107.036613 4091.0 111.05645 14197.0 133.015442 27729.0 149.034302 127570.0 150.042023 152329.0 158.063004 2795.0 166.718826 2461.0 176.022202 10063.0 190.073212 10617.0 218.067886 13052.0 219.076874 3282.0 220.084961 22440.0 248.078598 75160.0 318.120422 119974.0 325.116638 2525.0 336.131775 10920.0 406.172668 108114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115934 PEPMASS=815.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-y l 2-methylpropanoate CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)OC1CC(n2cnc3c(O)nc(N=C(O)C(C)C)nc32)OC1CO INCHI=InChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26) INCHIAUX=YGXHUYJWEQYFFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115934 SCANS=13500 58.404049 5507.0 60.150051 6602.0 61.143341 5517.0 69.033943 5345553.0 69.070686 5692.0 70.065643 5765.0 71.045242 9482.0 71.049538 138555.0 81.033821 782959.0 82.434242 9072.0 89.059952 325937.0 99.044167 1803195.0 104.330811 8254.0 108.922394 7387.0 109.050873 24128.0 110.034981 104663.0 128.045181 74371.0 130.089417 6523.0 135.03006 276013.0 136.015167 5996.0 136.269485 7179.0 151.049118 12891.0 151.574203 8782.0 152.056702 14541846.0 153.040649 885815.0 154.024673 121968.0 162.041092 34651.0 180.051529 44945.0 187.096146 138348.0 204.088043 1418208.0 212.256378 7476.0 221.246597 9517.0 222.098495 17792614.0 222.955902 9278.0 222.979431 7324.0 267.157837 9394.0 408.187469 409015.0 422.604309 7243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115935 PEPMASS=813.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(hydroxymethyl)-5-[6-hydroxy-2-(2-methylpropanoylamino)purin-9-yl]oxolan-3-y l 2-methylpropanoate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)OC1CC(n2cnc3c(O)nc(N=C(O)C(C)C)nc32)OC1CO INCHI=InChI=1S/C18H25N5O6/c1-8(2)15(25)21-18-20-14-13(16(26)22-18)19-7-23(14)12-5-10(11(6-24)28-12)29-17(27)9(3)4/h7-12,24H,5-6H2,1-4H3,(H2,20,21,22,25,26) INCHIAUX=YGXHUYJWEQYFFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115935 SCANS=13501 87.044968 342012.0 92.432732 4502.0 100.93856 3679.0 106.02845 33958.0 107.036079 15111.0 108.020111 9054.0 111.056168 59682.0 117.894592 3868.0 118.724083 4957.0 126.030693 7997.0 133.015518 81040.0 148.051483 5195.0 149.034042 409862.0 150.041931 543535.0 175.062119 4254.0 176.021118 30997.0 190.07341 36129.0 205.0728 5762.0 209.043045 18235.0 218.068146 41942.0 219.076096 13634.0 220.083191 46232.0 248.078613 316281.0 318.120392 216113.0 336.130157 14998.0 404.104584 4023.0 406.173035 855577.0 748.204102 4297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115936 PEPMASS=477.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccccc2F)c(Cl)c1 INCHI=InChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3 INCHIAUX=FPTTUDYLOQNUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115936 SCANS=13502 50.942261 3585.0 55.054642 25494.0 55.707951 3190.0 57.01395 4058.0 63.023472 3416.0 66.737373 4031.0 83.029388 99108.0 83.049316 334840.0 89.038673 8357.0 92.049721 5081.0 102.648697 3781.0 107.060097 4118.0 109.044739 2437780.0 110.601219 3513.0 119.060272 20512.0 129.913177 3791.0 130.06485 39581.0 131.060333 19387.0 132.068039 110557.0 133.075836 116737.0 136.197708 3741.0 141.009552 4227.0 148.358047 4215.0 150.070908 6634.0 156.067963 14233.0 157.075867 580300.0 158.083588 16004.0 159.055786 5104.0 159.091263 77232.0 171.092224 7900.0 173.107254 94468.0 175.085831 6262.0 183.09198 19338.0 184.099655 6689.0 185.070709 1293263.0 185.376999 4277.0 190.073883 4771.0 197.10672 25948.0 198.11499 4804.0 199.086563 20109.0 199.12262 36471.0 206.096588 4478.0 208.09877 16443.0 208.689438 5619.0 208.709671 7150.0 211.085495 53992.0 213.137146 7832.0 215.117981 50229.0 223.122452 116012.0 224.106384 4663.0 225.101746 86322.0 240.12468 6274.0 241.133057 6817242.0 247.087067 3752.0 268.050934 6387.0 269.049255 25499.0 275.119873 4469.0 276.086212 5184.0 277.096191 3756.0 283.062622 64947.0 284.069122 8253.0 288.137054 4163.0 303.185638 4115.0 311.058441 29700.0 336.078644 6739.0 339.12558 5973.0 353.103607 21657.0 367.119995 38361.0 368.12851 7458.0 460.14859 7141.0 477.173187 638052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115937 PEPMASS=475.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccccc2F)c(Cl)c1 INCHI=InChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3 INCHIAUX=FPTTUDYLOQNUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115937 SCANS=13503 50.873791 2618.0 68.795387 2827.0 68.99543 2667.0 92.370171 3077.0 118.99173 3125.0 126.995682 454569.0 131.061478 59940.0 136.195541 3567.0 153.011658 21538.0 154.990631 53117.0 155.062347 2612.0 157.006317 5402.0 157.077011 3406.0 160.505066 2586.0 181.077347 6300.0 183.055969 6196.0 183.092575 6744.0 196.064224 5590.0 197.108658 101974.0 208.752426 6264.0 211.087967 102160.0 211.124146 13664.0 220.987488 3080.0 223.088135 68649.0 226.111725 45050.0 233.038071 5235.0 235.053162 31284.0 239.119247 452008.0 245.071533 26771.0 258.101501 3708.0 269.108459 3621.0 273.067871 5627.0 281.048523 50051.0 295.027313 3418.0 301.13501 5569.0 309.043793 68117.0 315.114716 18926.0 318.056091 15527.0 318.13739 3756.0 324.031067 11410.0 329.129913 43268.0 329.576996 3033.0 330.137085 16466.0 331.061615 3532.0 332.072845 18713.0 333.080414 309422.0 345.127838 3487.0 347.096252 22574.0 348.104065 33379.0 349.113098 21335.0 350.093872 5509.0 351.090576 14145.0 365.106842 40643.0 366.113953 55912.0 380.093353 72853.0 398.103699 3134.0 457.150085 13826.0 475.159821 425659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115938 PEPMASS=499.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccccc2F)c(Cl)c1 INCHI=InChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3 INCHIAUX=FPTTUDYLOQNUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115938 SCANS=13504 53.867222 2456.0 64.44706 2666.0 64.71756 2624.0 73.491463 2664.0 90.976761 6894.0 95.563057 2612.0 96.702057 2739.0 104.277 3267.0 226.951981 5429.0 241.133347 6426.0 263.115326 16232.0 289.132629 5427.0 332.154022 3271.0 389.102325 103921.0 390.108459 6658.0 397.208618 3184.0 441.196106 11931.0 469.441681 2688.0 499.155029 1721055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115939 PEPMASS=511.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccccc2F)c(Cl)c1 INCHI=InChI=1S/C28H26ClFN2O2/c1-28(2)14-23-26(24(33)15-28)27(32-22-10-6-5-9-21(22)31-23)17-11-12-25(19(29)13-17)34-16-18-7-3-4-8-20(18)30/h3-13,27,31-32H,14-16H2,1-2H3 INCHIAUX=FPTTUDYLOQNUPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115939 SCANS=13505 51.1637 2862.0 81.12278 2807.0 102.956718 18453.0 112.985802 3972.0 126.995377 45802.0 128.259384 2694.0 144.541992 2857.0 154.989746 3546.0 197.108398 10353.0 211.087646 10260.0 221.186203 2841.0 223.087402 4708.0 226.112503 3677.0 238.932846 4922.0 239.118988 50823.0 240.154953 2750.0 262.851074 2651.0 281.04892 3611.0 283.768494 2764.0 306.918701 3262.0 309.046173 5201.0 329.132568 3801.0 333.080109 39061.0 366.114288 3813.0 421.850311 3196.0 475.15921 110134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115940 PEPMASS=434.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridyl)ace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H20ClN3O3/c1-15-19(14-23(29)27-22-5-3-4-12-26-22)20-13-18(31-2)10-11-21(20)28(15)24(30)16-6-8-17(25)9-7-16/h3-13H,14H2,1-2H3,(H,26,27,29) INCHIAUX=SEHSRKGPFXSUDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115940 SCANS=13506 50.01564 34653.0 51.02346 116875.0 53.002838 3592.0 55.018299 4438.0 60.53912 3767.0 60.984459 3125.0 62.963718 4263.0 66.746384 3486.0 68.802559 2755.0 74.015488 4942.0 75.023308 31503.0 78.034187 6905.0 79.018181 39455.0 86.99984 251497.0 88.979317 2933.0 91.985184 2798.0 93.033562 5451.0 94.041687 4556.0 95.060501 391700.0 96.044563 133939.0 104.290413 3995.0 106.520393 3075.0 107.060509 3865.0 110.999641 22298.0 111.044006 14664.0 114.994911 26819.0 116.741364 3187.0 121.03968 353569.0 122.957481 3186.0 129.010193 97963.0 138.994568 4358727.0 139.004807 177402.0 159.067612 7750.0 160.075211 3764.0 174.091309 322208.0 202.086548 5465.0 215.037018 25608.0 233.047516 76126.0 234.093277 4038.0 262.084229 3614.0 278.128693 3531.0 282.030334 7068.0 296.047455 6848.0 312.078033 452513.0 314.093597 109399.0 338.323853 3165.0 340.073669 59282.0 393.134491 11168.0 416.115479 80165.0 434.12616 1152661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115941 PEPMASS=456.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridyl)ace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H20ClN3O3/c1-15-19(14-23(29)27-22-5-3-4-12-26-22)20-13-18(31-2)10-11-21(20)28(15)24(30)16-6-8-17(25)9-7-16/h3-13H,14H2,1-2H3,(H,26,27,29) INCHIAUX=SEHSRKGPFXSUDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115941 SCANS=13507 56.02948 2359.0 66.746613 2324.0 79.46666 2788.0 104.290932 3136.0 158.343201 2716.0 192.682907 3136.0 215.605804 2780.0 456.108063 842665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115942 PEPMASS=381.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-methoxy-4-{[4-(2-methoxyphenyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CCN(c4ccccc4OC)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H24N2O4/c1-26-17-7-8-18-16(13-22(25)28-21(18)14-17)15-23-9-11-24(12-10-23)19-5-3-4-6-20(19)27-2/h3-8,13-14H,9-12,15H2,1-2H3 INCHIAUX=CFRHEEMXNGAVJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115942 SCANS=13508 56.049782 16867.0 56.36002 3019.0 58.06562 2995.0 65.038902 4287.0 66.749107 3243.0 68.049698 5710.0 70.065437 25063.0 71.920738 3410.0 79.054153 12489.0 79.155312 3291.0 80.049667 5917.0 82.064919 5451.0 82.402229 3339.0 83.060379 14000.0 84.959641 3764.0 91.054222 62986.0 93.069656 4174.0 94.065331 25618.0 95.04895 5813.0 103.054123 25587.0 104.048653 3587.0 105.069748 5879.0 106.064819 22495.0 107.049309 30634.0 108.043732 4434.0 115.053947 6214.0 117.056992 8233.0 118.064827 126985.0 119.072723 42772.0 120.044189 281508.0 120.08007 3825.0 121.051857 183483.0 121.064323 33298.0 122.059662 41454.0 122.095459 4107.0 130.064774 4741.0 131.04895 37408.0 131.060181 20015.0 132.0681 12562.0 132.079773 3543.0 133.051804 22498.0 133.064285 46533.0 134.059769 197307.0 135.067627 559200.0 135.079208 34503.0 136.075531 112736.0 137.059326 15081.0 137.083206 81520.0 144.056808 6810.0 144.079956 4045.0 145.064346 17422.0 146.035843 6625.0 146.059525 6486.0 147.067688 6373.0 148.05188 4965.0 148.075027 44015.0 149.059418 17602.0 149.083221 5578.0 150.091064 4296583.0 150.568802 4248.0 151.075394 5023.0 157.075821 8044.0 158.059235 4242.0 159.043427 15348.0 159.067017 4140.0 159.079163 5187.0 159.091431 14777.0 160.051254 28541.0 160.075195 7540.0 161.059372 651824.0 161.10704 17363.0 162.091217 56597.0 163.07428 66503.0 164.107239 8350.0 173.06929 4215.0 174.077988 15818.0 174.092453 5161.0 175.087311 93389.0 176.04657 74830.0 176.070099 13791.0 176.106613 6603.0 177.054398 108956.0 187.074936 7994.0 189.054031 21911.0 189.079453 10592.0 189.10199 89193.0 190.109558 545978.0 191.05043 5047.0 191.069824 153344.0 191.117722 26731.0 192.125061 156491.0 202.085556 19984.0 203.070312 12479.0 203.117722 8226.0 204.066605 3671.0 204.101761 30608.0 204.121674 5255.0 205.132782 15763.0 210.705276 4975.0 230.080551 4739.0 232.096024 51276.0 246.111557 7191.0 329.62915 3682.0 358.0271 3617.0 381.17981 3358039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115943 PEPMASS=403.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-methoxy-4-{[4-(2-methoxyphenyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CCN(c4ccccc4OC)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H24N2O4/c1-26-17-7-8-18-16(13-22(25)28-21(18)14-17)15-23-9-11-24(12-10-23)19-5-3-4-6-20(19)27-2/h3-8,13-14H,9-12,15H2,1-2H3 INCHIAUX=CFRHEEMXNGAVJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115943 SCANS=13509 57.902569 2583.0 62.17511 2057.0 62.356628 2346.0 73.958862 2565.0 78.813904 2220.0 99.374763 2210.0 105.569794 2219.0 113.402634 2396.0 124.856247 2246.0 130.840866 2514.0 201.902298 2493.0 274.563049 2529.0 386.627533 2610.0 403.162048 466077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115944 PEPMASS=383.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl}-N-(3-pyridylmethyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2cccnc2)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O3/c1-26-20-11-17(21(25)24-13-16-3-2-10-23-12-16)6-9-19(20)27-14-15-4-7-18(22)8-5-15/h2-12H,13-14H2,1H3,(H,24,25) INCHIAUX=BAXSUYQQDWAPBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115944 SCANS=13510 65.038879 1128098.0 66.046654 395328.0 66.345123 79368.0 67.041946 524396.0 79.042107 101874.0 80.049591 3921295.0 82.06546 124170.0 86.59481 92522.0 89.038528 179690.0 92.049431 14826112.0 93.057243 44331168.0 94.065224 169776.0 95.049057 88967.0 99.007362 162060.0 107.060143 6308646.0 108.044022 152185.0 108.067886 3149693.0 109.075821 18274824.0 110.059807 2500038.0 111.030937 586810.0 118.516533 86785.0 118.661324 91742.0 121.028183 7898011.0 123.043793 135669.0 125.014977 38320708.0 133.028076 2957893.0 134.05954 1051233.0 135.054871 1358125.0 137.022491 278175.0 141.070328 112174.0 148.039139 188104.0 149.02298 29591630.0 150.030609 102948.0 150.054459 85456.0 151.038498 3169065.0 154.02565 2406920.0 154.064804 147687.0 156.079865 184921.0 157.064331 366071.0 160.343964 98873.0 162.054932 103504.0 163.038284 182774.0 166.049515 1152022.0 167.072754 395063.0 168.080292 619430.0 169.076172 331463.0 182.059113 165288.0 183.090775 569009.0 184.075378 666640.0 184.099579 91339.0 195.066772 176137.0 195.091293 403615.0 196.075348 449241.0 197.070145 1637508.0 198.056 84815.0 200.071976 181440.0 210.054352 163762.0 211.063995 218170.0 211.085876 5586118.0 212.071777 130238.0 212.094208 762221.0 215.081055 1069289.0 223.08728 934814.0 227.081161 360014.0 228.086899 124099.0 229.096405 10426539.0 239.080658 8414791.0 240.063782 324499.0 240.089645 347063.0 241.095917 927195.0 243.047043 150608.0 243.075729 4799513.0 244.083405 1290785.0 255.078079 289992.0 257.091248 151494688.0 258.09906 13184885.0 275.047028 968284.0 367.082428 141371.0 383.114441 137597616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115945 PEPMASS=427.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl}-N-(3-pyridylmethyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2cccnc2)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O3/c1-26-20-11-17(21(25)24-13-16-3-2-10-23-12-16)6-9-19(20)27-14-15-4-7-18(22)8-5-15/h2-12H,13-14H2,1H3,(H,24,25) INCHIAUX=BAXSUYQQDWAPBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115945 SCANS=13511 54.34584 2577.0 60.14365 2163.0 61.66888 2347.0 67.018471 58053.0 68.997726 2851.0 76.521667 2413.0 79.229729 3011.0 82.410133 2735.0 83.013496 4915.0 92.395599 2691.0 95.013634 41965.0 100.699493 2575.0 107.013237 2389.0 108.021973 3276.0 109.028793 2620.0 110.000778 3708.0 111.00856 39037.0 112.987556 5213.0 118.67215 2617.0 123.008652 170835.0 125.024033 4089.0 126.059196 2111.0 126.074867 2079.0 138.031677 12659.0 139.003708 4447.0 154.990723 2866.0 232.028473 3668.0 247.053345 10581.0 255.077164 5348.0 256.084869 52777.0 265.558411 2529.0 288.074432 13639.0 381.100861 189858.0 423.943817 2815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115946 PEPMASS=417.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl}-N-(3-pyridylmethyl)carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2cccnc2)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O3/c1-26-20-11-17(21(25)24-13-16-3-2-10-23-12-16)6-9-19(20)27-14-15-4-7-18(22)8-5-15/h2-12H,13-14H2,1H3,(H,24,25) INCHIAUX=BAXSUYQQDWAPBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115946 SCANS=13512 73.966599 2331.0 79.379303 2405.0 88.67466 2238.0 88.760849 2663.0 92.394653 4332.0 100.341217 2427.0 124.990089 2432.0 127.559067 1900.0 164.54393 2349.0 166.210587 2432.0 209.135956 4677.0 210.67717 2799.0 223.327362 2551.0 306.535065 2580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115947 PEPMASS=405.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl}-N-(3-pyridylmethyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2cccnc2)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O3/c1-26-20-11-17(21(25)24-13-16-3-2-10-23-12-16)6-9-19(20)27-14-15-4-7-18(22)8-5-15/h2-12H,13-14H2,1H3,(H,24,25) INCHIAUX=BAXSUYQQDWAPBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115947 SCANS=13513 88.976501 2333.0 92.372688 2446.0 101.734734 2404.0 111.119873 2189.0 114.98999 2036.0 119.812897 2252.0 122.221893 2427.0 171.14624 3161.0 186.652283 2728.0 210.926331 4947.0 271.04895 4789.0 397.866455 2961.0 405.096619 67546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115948 PEPMASS=292.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12 INCHI=InChI=1S/C12H10ClN5S/c13-8-4-2-1-3-7(8)5-19-12-17-9-10(14)15-6-16-11(9)18-12/h1-4,6H,5H2,(H3,14,15,16,17,18) INCHIAUX=IDRHDKGNUNKODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115948 SCANS=13514 55.469391 3830.0 60.553478 3254.0 61.333382 3157.0 63.023338 3802.0 71.024147 7433.0 81.032501 6710.0 89.038559 130088.0 90.046478 15698.0 93.822456 3162.0 98.999336 36128.0 104.310493 4178.0 108.042641 14993.0 109.050652 48385.0 113.004303 5480.0 125.01506 7102932.0 140.014816 357436.0 160.02124 13446.0 166.041183 34036.0 167.025711 4195545.0 180.033615 15434.0 185.016068 4448.0 197.081924 17008.0 206.059006 25606.0 212.026703 13514.0 214.043396 3771.0 223.084839 56719.0 229.053162 6487.0 231.681488 3195.0 239.038162 98023.0 256.064301 212042.0 257.048737 30165.0 292.040924 4545511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115949 PEPMASS=290.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12 INCHI=InChI=1S/C12H10ClN5S/c13-8-4-2-1-3-7(8)5-19-12-17-9-10(14)15-6-16-11(9)18-12/h1-4,6H,5H2,(H3,14,15,16,17,18) INCHIAUX=IDRHDKGNUNKODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115949 SCANS=13515 57.97517 287589.0 63.522259 2858.0 65.014053 39723.0 66.759453 3021.0 68.02478 3222.0 73.65979 2688.0 74.582191 2536.0 79.017227 100536.0 82.420212 2902.0 87.92453 3218.0 92.402618 4311.0 93.020317 12953.0 104.315102 3948.0 106.028572 12134.0 107.036171 16371.0 120.031487 47658.0 122.989906 20747.0 123.997498 23869.0 132.031342 6651.0 134.046799 35372.0 136.250641 3530.0 136.992905 3543.0 138.000305 670181.0 164.003815 36214.0 164.458084 4596.0 164.861862 5033.0 165.011093 6205146.0 254.049942 21668.0 261.890259 4685.0 290.0271 1813115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115950 PEPMASS=314.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12 INCHI=InChI=1S/C12H10ClN5S/c13-8-4-2-1-3-7(8)5-19-12-17-9-10(14)15-6-16-11(9)18-12/h1-4,6H,5H2,(H3,14,15,16,17,18) INCHIAUX=IDRHDKGNUNKODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115950 SCANS=13516 51.721298 2445.0 55.853119 2136.0 67.164291 2025.0 70.09864 2331.0 79.163116 2379.0 84.96003 5372.0 90.693573 2208.0 91.054337 3139.0 91.876099 2361.0 106.433289 2223.0 189.006363 3473.0 314.022888 755016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115951 PEPMASS=326.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12 INCHI=InChI=1S/C12H10ClN5S/c13-8-4-2-1-3-7(8)5-19-12-17-9-10(14)15-6-16-11(9)18-12/h1-4,6H,5H2,(H3,14,15,16,17,18) INCHIAUX=IDRHDKGNUNKODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115951 SCANS=13517 50.87307 2172.0 57.97517 3204.0 62.990582 2206.0 64.648499 2267.0 66.765984 2292.0 81.145607 2327.0 105.890038 2269.0 113.216759 2025.0 113.845238 2042.0 124.367996 2482.0 138.00032 17322.0 165.011307 334975.0 209.506424 6321.0 278.4534 2260.0 290.027252 166732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115952 PEPMASS=327.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-nitro-4-[(2-phenoxyethyl)amino]chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(NCCOc2ccccc2)c1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O5/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)24-17)18-10-11-23-12-6-2-1-3-7-12/h1-9,18H,10-11H2 INCHIAUX=IQNFVEWLQWMHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115952 SCANS=13518 50.01556 41509.0 51.023449 85257.0 53.002762 4001.0 53.039059 278733.0 55.018318 27667.0 57.07729 3139.0 65.038971 113540.0 65.042641 5887.0 66.046806 19054.0 68.025841 5785.0 68.997368 4211.0 75.573479 3120.0 77.038773 79958.0 78.034157 45153.0 78.046661 16181.0 79.054489 657143.0 81.033737 120683.0 81.039192 4021.0 82.411568 4171.0 89.038696 146065.0 89.044899 4679.0 90.034149 4932.0 91.054337 1191788.0 92.025993 6619.0 92.049767 7315.0 92.062012 38110.0 92.392487 4195.0 93.033638 8154.0 93.069962 1127188.0 94.041161 26024.0 95.049156 379016.0 98.984093 60923.0 102.033707 13649.0 103.041496 18530.0 103.054153 621830.0 104.049393 39520.0 105.04467 116273.0 106.028763 5010.0 106.064713 25838.0 107.049072 889299.0 108.056664 20555.0 111.043983 42357.0 115.053932 6432.0 116.049301 60540.0 118.064911 26845.0 119.038071 5347.0 119.049057 115114.0 120.044792 78177.0 120.056847 609839.0 121.064682 1188968.0 127.029297 12230.0 129.044403 4741.0 130.039703 39720.0 130.065369 7102.0 131.036697 5787.0 132.04451 37467.0 133.027679 4006.0 133.052139 94317.0 133.075317 4528.0 134.059921 90700.0 134.070862 3979.0 142.06395 4359.0 143.060577 25968.0 144.044113 7175.0 144.067078 3280.0 144.080475 4017.0 146.060165 8036.0 147.054977 115128.0 148.039108 163602.0 150.055191 5197.0 155.03476 4103.0 156.068085 4931.0 158.047256 72713.0 159.055267 5182.0 160.039383 16935.0 161.047974 24689.0 161.07045 25736.0 162.054825 20116.0 164.034668 7664.0 169.942566 3546.0 171.055145 21149.0 172.03949 5043.0 173.070602 4595.0 174.054916 21988.0 174.993439 4919.0 175.049896 79948.0 176.034058 86035.0 177.04184 4636.0 186.022354 4681.0 186.042023 425536.0 187.049911 658266.0 188.07045 16075.0 189.065796 47310.0 191.044922 75133.0 199.050369 69926.0 200.057434 51376.0 203.044815 167195.0 209.502365 5842.0 215.04454 44195.0 216.053955 23014.0 217.060638 25471.0 233.055588 26114.0 279.075806 76193.0 281.105316 26487.0 293.091949 34173.0 309.086609 98548.0 309.127167 5108.0 310.093384 40015.0 327.096863 2377181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115953 PEPMASS=325.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-nitro-4-[(2-phenoxyethyl)amino]chromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(NCCOc2ccccc2)c1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O5/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)24-17)18-10-11-23-12-6-2-1-3-7-12/h1-9,18H,10-11H2 INCHIAUX=IQNFVEWLQWMHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115953 SCANS=13519 51.584221 3061.0 55.17411 2829.0 65.039368 15027.0 65.998238 14823.0 66.76165 3188.0 67.030006 12005.0 68.014053 10969.0 68.995796 9585.0 72.620598 2557.0 90.03476 5108.0 92.050537 68230.0 92.401878 3384.0 92.99588 13090.0 93.034622 2279068.0 102.035149 6112.0 104.309952 3258.0 116.026657 5333.0 116.050827 14567.0 117.034622 25843.0 118.029961 666141.0 119.050163 5557.0 120.045578 5974.0 121.915627 2725.0 131.037582 26094.0 132.0457 5939.0 133.029938 18225.0 141.045776 3239.0 142.029999 15047.0 143.025421 21938.0 144.033539 3506.0 144.045471 19900.0 146.025009 14140.0 146.061325 41665.0 150.056137 12340.0 156.033798 3570.0 157.04039 3993.0 158.024551 14506.0 159.056854 5170.0 160.040192 18758.0 161.023865 19917.0 169.041061 13662.0 170.048782 6646.0 171.020157 3932.0 171.056534 4352.0 172.027664 26958.0 173.048599 5570.0 174.056168 38944.0 183.011902 24913.0 184.040146 12442.0 185.035782 70396.0 191.02211 26017.0 200.022751 109211.0 201.046265 33678.0 202.051254 124669.0 213.030701 95292.0 214.038696 80891.0 231.041046 19856.0 254.987061 6680.0 261.067078 37782.0 273.06955 6159.0 288.053894 4925.0 289.062042 89251.0 290.069641 94354.0 304.951355 2871.0 304.98291 98723.0 324.991394 37746.0 325.083099 368925.0 325.182312 38743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115954 PEPMASS=349.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-nitro-4-[(2-phenoxyethyl)amino]chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(NCCOc2ccccc2)c1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O5/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)24-17)18-10-11-23-12-6-2-1-3-7-12/h1-9,18H,10-11H2 INCHIAUX=IQNFVEWLQWMHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115954 SCANS=13520 52.629082 2443.0 53.45488 2351.0 66.7537 2621.0 72.429672 2586.0 87.549187 2487.0 87.591499 2229.0 104.303787 2624.0 208.024673 3280.0 212.887939 2852.0 213.027176 19803.0 229.762543 2364.0 238.03418 9925.0 269.217621 2566.0 299.759125 2390.0 349.078949 823926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115955 PEPMASS=651.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-nitro-4-[(2-phenoxyethyl)amino]chromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(NCCOc2ccccc2)c1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O5/c20-17-16(19(21)22)15(13-8-4-5-9-14(13)24-17)18-10-11-23-12-6-2-1-3-7-12/h1-9,18H,10-11H2 INCHIAUX=IQNFVEWLQWMHMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115955 SCANS=13521 66.75502 2425.0 73.969009 3304.0 81.248421 3057.0 82.416931 2945.0 92.400063 2933.0 93.03447 64023.0 103.362846 2656.0 104.311409 3509.0 118.029846 18213.0 118.684486 2972.0 146.96106 6365.0 168.845947 3384.0 174.956955 15558.0 242.943024 4416.0 325.083557 47584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115956 PEPMASS=373.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(3-pyridyl)-4H-6,7,8-trihydrochrom ene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1 INCHI=InChI=1S/C20H24N2O5/c1-20(2)9-13(23)16-14(10-20)27-18(21)17(19(24)26-8-7-25-3)15(16)12-5-4-6-22-11-12/h4-6,11,15H,7-10,21H2,1-3H3 INCHIAUX=NUYXXLBQLZMIPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115956 SCANS=13522 54.301689 61759.0 55.054691 122842.0 59.049561 128222.0 66.93251 63765.0 69.06958 65021.0 78.034081 283662.0 80.049667 1337169.0 83.049309 3277927.0 87.535004 72584.0 93.057404 86970.0 96.044197 1044959.0 104.30423 73379.0 106.028648 1311818.0 106.064888 531150.0 108.044487 539419.0 117.05719 152726.0 118.065163 104375.0 119.072929 97515.0 124.039093 459977.0 128.049622 98344.0 130.065445 457584.0 131.060257 127049.0 132.044312 1253195.0 134.02301 103924.0 142.06572 248622.0 143.060364 82754.0 146.059998 1273839.0 156.043915 772650.0 158.060577 84255.0 158.096817 115427.0 167.059891 629968.0 167.07399 76398.0 168.044617 79414.0 168.081482 160525.0 170.059525 393108.0 170.096527 484366.0 171.054916 407537.0 173.083435 105919.0 174.054626 3714236.0 179.060287 74627.0 181.040726 92547.0 182.096451 394550.0 184.075806 95921.0 184.111755 252735.0 185.070633 304950.0 186.05452 91774.0 186.091354 431026.0 188.107208 98107.0 194.095963 100606.0 195.055145 506784.0 196.039154 817136.0 196.075928 152078.0 196.11142 137069.0 197.085739 100474.0 198.055038 388508.0 199.049652 874722.0 200.10675 283403.0 201.114655 331668.0 209.105362 132568.0 210.091751 777915.0 211.100082 77401.0 212.106567 378563.0 213.065323 1236426.0 214.049576 655336.0 218.080765 1163760.0 220.077225 72819.0 223.049774 2979480.0 224.033615 879159.0 224.104965 671721.0 226.121567 137596.0 229.109283 2558088.0 229.134537 105363.0 229.212936 76859.0 230.117096 171259216.0 231.02446 69169.0 233.10585 118979.0 234.091705 141045.0 236.093307 391041.0 237.101288 300511.0 238.086044 580332.0 241.060516 1315655.0 242.043304 105725.0 242.115524 101751.0 251.116653 326018.0 252.10144 537411.0 253.13295 304558.0 254.117188 432223.0 255.112106 279744.0 257.102234 130240.0 269.127686 8920344.0 270.111816 2186489.0 279.112366 3374642.0 279.139984 80992.0 280.096497 293158.0 294.133057 90756.0 297.12265 68336944.0 341.147461 73861.0 373.174927 95249320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115957 PEPMASS=395.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(3-pyridyl)-4H-6,7,8-trihydrochrom ene-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1 INCHI=InChI=1S/C20H24N2O5/c1-20(2)9-13(23)16-14(10-20)27-18(21)17(19(24)26-8-7-25-3)15(16)12-5-4-6-22-11-12/h4-6,11,15H,7-10,21H2,1-3H3 INCHIAUX=NUYXXLBQLZMIPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115957 SCANS=13523 50.99374 2452.0 53.889061 2447.0 58.721539 2691.0 63.800171 2427.0 66.539261 2730.0 74.317787 2377.0 82.414268 2642.0 99.041603 45453.0 116.331963 2283.0 185.436584 2529.0 190.954819 3027.0 223.39505 2697.0 233.219284 2341.0 238.064957 2419.0 265.362213 2552.0 275.817383 2311.0 289.37561 2417.0 319.062134 5730.0 319.104553 184501.0 395.15683 732406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115958 PEPMASS=371.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-7,7-dimethyl-5-oxo-4-(3-pyridyl)-4H-6,7,8-trihydrochrom ene-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1 INCHI=InChI=1S/C20H24N2O5/c1-20(2)9-13(23)16-14(10-20)27-18(21)17(19(24)26-8-7-25-3)15(16)12-5-4-6-22-11-12/h4-6,11,15H,7-10,21H2,1-3H3 INCHIAUX=NUYXXLBQLZMIPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115958 SCANS=13524 53.003849 2159.0 55.04377 2192.0 65.998192 90783.0 72.421997 2208.0 74.82663 2728.0 82.424744 3084.0 96.416367 2212.0 104.312859 2415.0 121.498619 2585.0 139.076218 58478.0 142.050766 46062.0 184.239487 2412.0 383.432831 2486.0 387.080963 2479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115959 PEPMASS=456.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7,8-trimethoxy-2-(2-oxo-2-pyrrolidinylethylthio)-3-phenyl-3-hydroquinazolin- 4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)N3CCCC3)nc2c(OC)c1OC INCHI=InChI=1S/C23H25N3O5S/c1-29-17-13-16-19(21(31-3)20(17)30-2)24-23(32-14-18(27)25-11-7-8-12-25)26(22(16)28)15-9-5-4-6-10-15/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3 INCHIAUX=RDSIYRMZJRMOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115959 SCANS=13525 53.03894 4220.0 55.018341 3851.0 55.048248 3770.0 55.054771 4940.0 63.70155 3299.0 65.165321 3399.0 70.065437 44139.0 72.081123 76409.0 73.945312 3302.0 79.054443 7074.0 80.049568 6389.0 84.080994 227004.0 91.05423 8552.0 92.049362 5059.0 93.057487 14047.0 95.020447 3724.0 98.059593 3554.0 104.049248 26054.0 105.057167 23882.0 106.064774 16462.0 108.08046 9220.0 112.075447 27085.0 116.052643 35757.0 118.065071 4063.0 120.044327 15540.0 121.052437 3672.0 121.06427 4290.0 121.841423 4094.0 122.036758 3996.0 122.059868 34118.0 123.067284 8995.0 124.052116 4501.0 125.060181 6771.0 132.044281 164934.0 133.05188 32213.0 134.059753 77714.0 135.067917 5575.0 136.039062 18340.0 136.051193 3796.0 136.075729 34665.0 137.047424 6373.0 137.059601 14159.0 138.054901 7971.0 138.067566 5640.0 138.091248 6696.0 139.075272 5585.0 144.04715 33149.0 147.032013 7245.0 148.039459 85320.0 148.075287 6919.0 149.046936 34255.0 150.054764 71892.0 151.0625 104945.0 151.074997 7342.0 152.082443 16284.0 156.160919 3783.0 160.039337 24688.0 161.04686 53264.0 162.018829 7384.0 162.055176 57791.0 163.062775 124546.0 164.034225 90802.0 164.069824 39892.0 165.040955 6466.0 166.050003 88562.0 166.086105 193640.0 176.034027 92718.0 176.070129 6975.0 177.041901 140634.0 178.049805 138447.0 179.05751 392208.0 180.028076 5956.0 180.066025 8079.0 188.033875 5686.0 189.041946 377405.0 190.049652 15714.0 192.029022 423190.0 192.064301 19213.0 193.036789 19355.0 193.072861 4591.0 194.044815 133563.0 194.080688 80230.0 204.064926 21303.0 206.043671 33291.0 207.05249 538211.0 208.060333 88108.0 221.068527 15881.0 222.075912 7710886.0 240.086426 25807.0 250.070557 424207.0 267.076202 7551.0 280.080963 6082.0 281.054138 6798.0 283.052979 5241.0 293.091736 7440.0 311.046875 9109.0 311.10202 17456.0 313.064331 5192.0 324.111145 6126.0 325.065125 7047.0 326.074646 5716.0 357.090698 23102.0 370.06662 4448.0 385.084656 4450982.0 456.158051 1460007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115960 PEPMASS=478.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7,8-trimethoxy-2-(2-oxo-2-pyrrolidinylethylthio)-3-phenyl-3-hydroquinazolin- 4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)N3CCCC3)nc2c(OC)c1OC INCHI=InChI=1S/C23H25N3O5S/c1-29-17-13-16-19(21(31-3)20(17)30-2)24-23(32-14-18(27)25-11-7-8-12-25)26(22(16)28)15-9-5-4-6-10-15/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3 INCHIAUX=RDSIYRMZJRMOJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115960 SCANS=13526 50.52256 3044.0 63.455921 2793.0 67.002411 2651.0 67.375999 2512.0 92.047112 40936.0 92.367188 3344.0 104.273491 4258.0 118.639381 2685.0 142.437408 2796.0 142.785187 2774.0 166.029327 43777.0 167.057022 3508.0 259.068787 6048.0 285.996552 2955.0 333.029999 19375.0 335.099548 64929.0 343.069031 25235.0 347.045013 4562.0 349.022308 10834.0 351.037933 4328.0 361.079865 17885.0 379.070526 20270.0 407.064423 4722.0 448.092743 64367.0 462.10788 3759.0 463.116638 87064.0 478.140259 3294318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115961 PEPMASS=356.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-hydroxy-6,7-dimethoxy-2-oxo(3-hydroquinolyl))-N-(3-pyridylmethyl)carboxamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c(C(O)=NCc3cccnc3)c(O)c2cc1OC INCHI=InChI=1S/C18H17N3O5/c1-25-13-6-11-12(7-14(13)26-2)21-18(24)15(16(11)22)17(23)20-9-10-4-3-5-19-8-10/h3-8H,9H2,1-2H3,(H,20,23)(H2,21,22,24) INCHIAUX=YNEUUQKFIYZSFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115961 SCANS=13527 57.45676 70901.0 57.735371 87367.0 58.03336 67893.0 59.291012 67890.0 65.039032 6897585.0 68.997543 357833.0 77.886063 71275.0 80.049789 20023830.0 82.065498 434231.0 92.049683 50632176.0 93.057587 1121235.0 108.044647 126713.0 108.78167 102805.0 109.076103 188821648.0 110.036308 103669.0 110.060043 4000809.0 118.672722 97312.0 125.059792 1478162.0 136.039581 295707.0 152.070602 74987216.0 164.034637 158486.0 165.04184 805974.0 177.042511 407812.0 180.065414 3930190.0 192.03006 181538.0 192.066513 129213.0 204.030228 118747.0 204.066025 141973.0 217.036789 449769.0 220.024216 461090.0 220.060318 89985.0 222.039658 123290.0 222.075607 116587.0 230.045212 435565.0 232.023941 2788797.0 233.03154 92022.0 234.075165 120883.0 247.047241 5005468.0 248.055054 15864304.0 250.03273 286900.0 251.042389 96364.0 264.073639 875662.0 266.065643 23927850.0 269.092926 140107.0 297.086365 772389.0 313.116882 1172916.0 322.077454 90830.0 338.112701 644928.0 339.095703 659706.0 341.10025 96925.0 356.123718 97701336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115962 PEPMASS=354.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4-hydroxy-6,7-dimethoxy-2-oxo(3-hydroquinolyl))-N-(3-pyridylmethyl)carboxamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c(C(O)=NCc3cccnc3)c(O)c2cc1OC INCHI=InChI=1S/C18H17N3O5/c1-25-13-6-11-12(7-14(13)26-2)21-18(24)15(16(11)22)17(23)20-9-10-4-3-5-19-8-10/h3-8H,9H2,1-2H3,(H,20,23)(H2,21,22,24) INCHIAUX=YNEUUQKFIYZSFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115962 SCANS=13528 65.998299 4137.0 68.843513 2734.0 78.332321 2712.0 92.404663 3447.0 116.01413 15177.0 144.008957 44585.0 146.435822 3417.0 148.00415 16169.0 158.024185 13942.0 162.020065 6776.0 166.015213 3457.0 172.004272 70931.0 181.898392 3828.0 186.020508 13362.0 187.027359 12201.0 187.99913 482671.0 190.014709 27271.0 201.007645 5884.0 202.014877 56912.0 202.050705 11259.0 204.030426 12907.0 205.037964 11852.0 209.524673 9076.0 215.994003 1222200.0 217.001755 29002.0 217.872711 3490.0 218.009521 11945.0 220.061356 4512.0 229.025803 6706.0 230.009644 218511.0 231.017471 1219648.0 232.024857 55126.0 234.003586 7047.0 246.040756 151260.0 264.051819 3847.0 296.067688 146538.0 310.082947 12250.0 324.062714 122396.0 338.077454 28894.0 339.085938 188319.0 354.109833 1460649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115963 PEPMASS=711.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-hydroxy-6,7-dimethoxy-2-oxo(3-hydroquinolyl))-N-(3-pyridylmethyl)carboxamid e CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c(C(O)=NCc3cccnc3)c(O)c2cc1OC INCHI=InChI=1S/C18H17N3O5/c1-25-13-6-11-12(7-14(13)26-2)21-18(24)15(16(11)22)17(23)20-9-10-4-3-5-19-8-10/h3-8H,9H2,1-2H3,(H,20,23)(H2,21,22,24) INCHIAUX=YNEUUQKFIYZSFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115963 SCANS=13529 59.34045 3157.0 60.02792 3375.0 65.039047 12530.0 80.049843 43319.0 92.049698 135538.0 92.38414 4045.0 94.826103 3227.0 104.295448 3641.0 109.076118 495535.0 110.06012 5599.0 118.908333 3014.0 123.157204 3150.0 152.070694 139764.0 180.065277 7131.0 209.715256 3495.0 220.670471 2891.0 240.589096 3309.0 247.046677 14152.0 248.054916 30732.0 266.065796 127813.0 269.435883 3698.0 313.121368 3673.0 325.982422 4332.0 356.12384 477827.0 414.302185 3428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115964 PEPMASS=342.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-methyl(5,6,7,8-tetrahydrothiopheno[2,3-b]quinolin-2-yl))car bonyl]pyrrolidine-2-carboxylic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCc2nc3sc(C(=O)N4CCCC4C(=O)O)c(N)c3cc2C1 INCHI=InChI=1S/C18H21N3O3S/c1-9-4-5-12-10(7-9)8-11-14(19)15(25-16(11)20-12)17(22)21-6-2-3-13(21)18(23)24/h8-9,13H,2-7,19H2,1H3,(H,23,24)/t9?,13-/m0/s1 INCHIAUX=KIJZQEXKCZHTNA-NCWAPJAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115964 SCANS=13530 66.739777 2421.0 68.049744 10630.0 70.065407 325458.0 87.377678 2872.0 92.374428 3298.0 94.06456 3348.0 110.059837 25663.0 126.037247 4101.0 179.076263 5795.0 204.083008 6330.0 205.079071 37363.0 206.062698 42568.0 215.409271 2535.0 217.078751 132084.0 229.078766 17263.0 245.07373 435614.0 248.073395 18890.0 253.118927 3891.0 257.073608 12051.0 257.106812 2973.0 263.084961 13544.0 269.110809 4277.0 270.106018 15206.0 271.124664 6397.0 273.068451 675594.0 280.144287 6681.0 281.110199 5940.0 285.105225 5000.0 286.101166 5622.0 286.13562 3198.0 298.135864 53896.0 312.114655 3387.0 313.099213 14870.0 314.091522 5809.0 314.130829 85121.0 324.114716 2684.0 337.089813 2797.0 342.12616 1353371.0 344.16629 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115965 PEPMASS=346.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(4-methoxyphenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NCCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H23NO5/c1-22-15-7-5-14(6-8-15)20-10-9-16(21)13-11-17(23-2)19(25-4)18(12-13)24-3/h5-8,11-12,20H,9-10H2,1-4H3 INCHIAUX=TZJGCOGUYLNAEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115965 SCANS=13531 62.707729 3044.0 65.038857 6507.0 66.046837 12451.0 67.042122 35660.0 67.045517 4974.0 78.04702 24415.0 79.05439 17425.0 80.75824 3053.0 81.070061 7077.0 84.959732 3563.0 91.054314 3394.0 92.026131 6971.0 93.057449 69712.0 94.041382 77649.0 104.049438 16884.0 107.049896 3728.0 108.056961 479418.0 109.056343 5126.0 109.064819 140211.0 120.044472 18769.0 121.052223 410226.0 125.059898 3700.0 127.64386 3483.0 133.613312 3582.0 134.059723 4808.0 136.075745 8819379.0 137.07959 23693.0 154.062759 54948.0 167.072159 4553.0 169.085892 17666.0 195.065552 14176.0 196.068604 15130.0 210.088608 19461.0 211.095505 74074.0 346.16098 46648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115966 PEPMASS=345.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(4-methoxyphenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NCCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H23NO5/c1-22-15-7-5-14(6-8-15)20-10-9-16(21)13-11-17(23-2)19(25-4)18(12-13)24-3/h5-8,11-12,20H,9-10H2,1-4H3 INCHIAUX=TZJGCOGUYLNAEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115966 SCANS=13532 55.01841 14417.0 64.213913 2937.0 65.038834 3146.0 66.440521 2333.0 79.054588 4265.0 92.38089 3170.0 93.03334 4791.0 93.05722 3198.0 94.041206 9851.0 107.049088 14512.0 108.044258 39402.0 108.056847 36893.0 109.064957 18220.0 110.035927 6094.0 111.044067 13846.0 114.613327 2982.0 120.044434 78605.0 121.052193 32028.0 121.064247 3670.0 123.067917 60802.0 124.052933 2459.0 125.059723 15342.0 128.891479 2513.0 134.059967 37104.0 135.044678 20055.0 135.056229 4114.0 135.067871 60509.0 136.075745 905808.0 138.067566 4573.0 139.075089 11873.0 148.075333 12463.0 149.059921 74222.0 149.083221 44028.0 150.091583 17181.0 151.075272 14868.0 152.02272 2733.0 152.046249 22030.0 152.15477 2902.0 153.054642 85759.0 154.062332 3658.0 167.070328 75700.0 168.078354 42218.0 169.085526 15620.0 175.061539 2675.0 182.093735 12195.0 183.065628 4305.0 195.065186 468128.0 196.073639 17547.0 210.088547 458232.0 223.096725 12393.0 280.096222 5301.0 296.127045 6044.0 326.138733 10851.0 330.135101 10945.0 345.156677 746962.0 365.215424 3336.0 605.404724 3375.0 661.696594 3358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115967 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=protopine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3 INCHI=InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 INCHIAUX=GPTFURBXHJWNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115967 SCANS=13533 55.018311 7504.0 58.065559 49317.0 58.427059 4199.0 62.927929 6178.0 65.03904 21940.0 79.054443 84057.0 81.070084 21036.0 89.038757 5075.0 91.054298 461286.0 93.070038 22697.0 95.048981 5498.0 97.273117 5502.0 103.054283 34196.0 106.065201 19206.0 107.049011 434232.0 109.064621 59841.0 115.053993 16467.0 118.064751 37580.0 119.049072 432148.0 120.08078 29257.0 121.065048 7986.0 125.059677 38024.0 127.381607 4474.0 130.065094 7319.0 131.049118 80977.0 131.072998 70754.0 132.080551 58539.0 134.059494 7486.0 134.961578 4836.0 135.043915 669491.0 136.051697 4663.0 137.059692 106758.0 143.049149 28455.0 144.080795 7869.0 146.059921 77229.0 147.030457 9638.0 147.043823 301326.0 148.051331 6991.0 148.075607 25878.0 149.059616 2229149.0 158.059341 7265.0 159.044952 103482.0 159.067703 446276.0 160.052383 10873.0 160.075394 173613.0 161.059555 69599.0 161.08374 20576.0 163.038742 230966.0 163.074707 21960.0 165.054535 681164.0 165.068039 26895.0 166.204178 4782.0 167.070847 7716.0 167.085358 142680.0 172.051575 5671.0 173.04628 6946.0 173.060043 83345.0 174.054871 111295.0 175.038635 335874.0 176.070221 141956.0 177.040085 4178.0 177.054489 27267.0 177.078949 214012.0 178.086624 130838.0 179.068344 9347.0 179.085327 163161.0 181.064514 31799.0 185.059219 6378.0 187.03891 60810.0 187.06163 9487.0 188.07045 6005501.0 189.078308 5600252.0 190.086182 238897.0 191.085342 52189.0 192.100586 33406.0 193.064804 27753.0 195.0802 469386.0 200.070511 9677.0 201.07869 20849.0 202.086227 6880.0 204.065826 66818.0 205.064407 124573.0 206.080872 881051.0 207.080261 435465.0 209.059372 249351.0 211.074814 10156.0 217.064453 387280.0 218.077866 7737.0 219.080261 119847.0 221.060043 24422.0 222.067764 22490.0 223.074875 210597.0 225.090912 119170.0 231.081009 6828.0 233.060196 57206.0 234.067307 7182.0 235.07489 668844.0 237.054459 196242.0 237.090729 286579.0 238.061234 6087.0 239.070633 8288.0 245.058975 85542.0 246.068298 17386.0 247.074936 1176697.0 248.106583 33607.0 249.090546 71615.0 250.062134 8974.0 251.06926 39992.0 253.085037 71946.0 261.085968 5887.0 262.059906 14913.0 262.086884 6653.0 263.069366 219612.0 264.078979 5540.0 265.085236 389289.0 266.057373 45113.0 267.064636 199039.0 275.069641 1078650.0 276.101013 22138.0 277.083618 63383.0 278.056305 10635.0 278.116577 170928.0 279.066162 28161.0 280.07312 35031.0 281.081726 19255.0 283.097504 34502.0 289.085175 5818.0 290.082184 9575.0 291.087799 23793.0 292.068604 32557.0 293.079926 224158.0 295.095306 110816.0 304.096893 29011.0 305.079193 100049.0 306.078552 16597.0 306.11203 138004.0 307.095276 22953.0 311.089661 37629.0 320.091217 346877.0 321.099915 155433.0 323.090973 99165.0 324.122192 8549.0 332.09024 35526.0 334.106415 174263.0 336.122711 228488.0 354.132935 12349261.0 355.871552 6439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115968 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=protopine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3 INCHI=InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 INCHIAUX=GPTFURBXHJWNHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115968 SCANS=13534 55.117859 3581.0 58.065639 44439.0 64.948624 3630.0 65.038803 18672.0 66.146957 3940.0 70.806313 4386.0 79.054489 74980.0 79.455467 4069.0 81.069946 8406.0 82.397697 5173.0 83.049278 5099.0 89.83268 4224.0 90.36132 3743.0 91.054283 348928.0 91.930923 4115.0 93.069893 17121.0 94.065132 8601.0 95.049004 6326.0 95.07312 5250.0 103.053802 29642.0 104.283813 5505.0 106.065163 22869.0 107.049072 340683.0 109.064636 52145.0 114.034142 4365.0 118.064957 34620.0 119.049057 329337.0 119.180267 4396.0 120.080513 54783.0 121.064613 10059.0 121.088509 31976.0 122.096321 16796.0 125.059433 34641.0 130.065826 5586.0 131.049133 53975.0 131.073227 50707.0 132.080521 50397.0 134.059692 5487.0 135.0439 535518.0 136.204346 4495.0 137.059662 83398.0 138.091202 4944.0 143.048904 19665.0 144.080887 6878.0 146.059647 52760.0 147.043961 230070.0 147.056778 9330.0 148.05188 7693.0 148.075607 22812.0 149.059616 1747675.0 152.061905 4742.0 155.05159 3889.0 157.972504 4684.0 158.059311 5644.0 159.044769 92125.0 159.067673 369624.0 160.051605 15067.0 160.075607 132624.0 161.059784 58736.0 161.083542 16271.0 162.056473 5561.0 163.038696 184537.0 163.053864 7493.0 163.074295 14785.0 165.054504 547516.0 165.067719 21030.0 167.085297 123004.0 172.051819 7232.0 172.07724 5178.0 173.059738 59482.0 174.054718 86445.0 175.038712 270167.0 176.07048 125424.0 177.054413 24046.0 177.078857 174173.0 178.072601 4129.0 178.086929 106103.0 179.068756 9029.0 179.085175 135893.0 180.099487 4324.0 181.064697 23185.0 187.038635 36663.0 187.057816 7525.0 188.070435 4773110.0 189.078354 4401619.0 190.086075 182150.0 191.085434 45405.0 192.1017 21052.0 193.065048 23205.0 195.080185 388104.0 200.071121 8296.0 201.077377 9501.0 202.085037 4260.0 203.085312 6174.0 204.065033 54634.0 205.064224 91733.0 206.080917 747902.0 207.080261 394942.0 209.059082 213846.0 211.074814 7479.0 217.064392 321673.0 218.076859 7719.0 219.079803 92566.0 221.058716 10073.0 222.067413 25293.0 222.14772 43879.0 223.074905 151621.0 225.090927 78448.0 231.080383 6297.0 233.058975 33191.0 235.07489 507891.0 237.054276 163056.0 237.09053 219073.0 237.11734 7650.0 238.061813 6260.0 239.07074 9497.0 245.058975 70223.0 246.067734 8858.0 247.07489 902391.0 248.106201 17757.0 249.090836 47756.0 250.063324 17149.0 251.068542 29610.0 253.084732 60531.0 261.089539 6436.0 262.061462 6367.0 263.068909 174022.0 264.077057 6495.0 265.085266 301434.0 266.058228 40748.0 267.064392 157553.0 275.06955 869212.0 276.102386 26593.0 277.083679 43164.0 278.116882 134274.0 279.065155 27178.0 280.072144 25785.0 281.082001 17815.0 283.095215 23668.0 290.082306 6724.0 291.088287 21602.0 292.068939 33975.0 293.079834 172322.0 295.095337 104571.0 304.095581 19822.0 305.078308 82385.0 306.077118 10700.0 306.111633 89713.0 307.09549 9777.0 308.068024 5476.0 311.091003 25310.0 320.091187 268778.0 321.099762 123820.0 323.090363 69428.0 324.122192 5949.0 332.09021 29416.0 334.106537 114861.0 336.122559 175822.0 354.132935 9935016.0 355.868103 5022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115969 PEPMASS=442.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(4-iodophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(I)cc2)cc(OC)c1OC INCHI=InChI=1S/C18H20INO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=DHICZUMVFNVYHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115969 SCANS=13535 50.015671 3169.0 53.03907 4673.0 72.21875 3078.0 76.031013 5862.0 78.046707 57868.0 80.049591 12726.0 81.033653 13759.0 81.07029 3321.0 87.96833 3665.0 97.202721 3417.0 98.096817 3385.0 102.091217 6086.0 104.041344 8443.0 104.049347 248232.0 104.30455 3970.0 105.057182 147280.0 105.064796 6991.0 109.064491 5403.0 111.031281 7859.0 119.0214 3130.0 121.052063 57900.0 132.079742 4823.0 137.047043 2232510.0 139.038879 23857.0 139.050705 5633.0 154.062225 464940.0 160.075516 4279.0 169.085602 291852.0 211.096222 617104.0 231.961426 4848874.0 272.987061 3951.0 403.986725 3369.0 441.411926 14037.0 442.050598 4575.0 442.184967 4191.0 442.413849 21368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115970 PEPMASS=486.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(4-iodophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(I)cc2)cc(OC)c1OC INCHI=InChI=1S/C18H20INO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=DHICZUMVFNVYHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115970 SCANS=13536 54.382389 2362.0 69.193199 2445.0 104.305634 3269.0 118.913269 2890.0 126.904472 17371.0 146.960999 5000.0 179.809647 2712.0 185.430405 3322.0 205.491882 2960.0 214.950272 2937.0 217.948044 10085.0 236.118942 2559.0 263.91394 2852.0 369.898895 2748.0 479.914886 2742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115971 PEPMASS=476.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(4-iodophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(I)cc2)cc(OC)c1OC INCHI=InChI=1S/C18H20INO4/c1-22-16-10-12(11-17(23-2)18(16)24-3)15(21)8-9-20-14-6-4-13(19)5-7-14/h4-7,10-11,20H,8-9H2,1-3H3 INCHIAUX=DHICZUMVFNVYHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115971 SCANS=13537 54.882969 2547.0 73.971283 3283.0 81.849907 2342.0 82.343651 2868.0 104.310753 3341.0 123.893478 2427.0 126.905724 2696.0 208.464172 3511.0 208.483917 5656.0 455.978577 3619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115972 PEPMASS=245.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-methyl-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1 INCHI=InChI=1S/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3 INCHIAUX=WZHYQHKXXRMALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115972 SCANS=13538 56.049938 40514.0 57.321819 2945.0 57.93861 3098.0 59.049561 42882.0 60.044788 50068.0 66.22953 4007.0 68.049896 8229.0 84.044418 13612.0 88.039421 1038175.0 88.075844 6196.0 91.054207 12770.0 92.391243 3262.0 93.057152 13619.0 102.054718 5461.0 104.300926 3909.0 114.05481 47190.0 115.054077 31131.0 116.070427 80584.0 117.057213 103527.0 117.069656 51039.0 118.065163 29495.0 129.069366 16542.0 130.065002 529863.0 131.074066 9093.0 131.085449 50540.0 132.080597 43421.0 136.213699 3381.0 136.226868 3099.0 141.069565 38913.0 142.065002 70360.0 143.072815 1305850.0 144.044327 38956.0 144.080582 154577.0 145.052094 58448.0 154.064957 365239.0 155.072891 4046.0 156.080963 62401.0 157.088669 57148.0 158.096283 7536441.0 159.091339 44260.0 160.075439 1591024.0 167.072403 55347.0 168.080566 902189.0 169.08963 26593.0 170.059769 182010.0 171.067902 3809.0 174.091492 7049.0 185.107086 67690.0 186.091248 37075.0 196.075546 63816.0 202.085968 700277.0 216.102829 4786.0 228.101456 750860.0 245.127975 993070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115973 PEPMASS=344.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[2-(3,4-dimethoxyphenyl)-isopropyl]carboxam ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)N=C(O)c2ccc3c(c2)OCO3)cc1OC INCHI=InChI=1S/C19H21NO5/c1-12(8-13-4-6-15(22-2)17(9-13)23-3)20-19(21)14-5-7-16-18(10-14)25-11-24-16/h4-7,9-10,12H,8,11H2,1-3H3,(H,20,21) INCHIAUX=UOGFWBMGLSZZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115973 SCANS=13539 50.015671 4689.0 53.002731 28665.0 55.01836 40980.0 58.04356 3610.0 63.023571 5053.0 63.089088 3546.0 65.038979 200559.0 67.018188 18875.0 67.386673 3413.0 68.997543 183969.0 69.033913 5487.0 70.462791 3705.0 71.013107 9171.0 71.024841 3746.0 71.049423 6730.0 75.04438 4548.0 91.018593 4103.0 91.054398 216046.0 92.367729 6045.0 93.033333 7081.0 93.06974 24953.0 95.012909 171717.0 95.04911 21629.0 103.054398 4749.0 104.062042 7672.0 105.06987 25806.0 107.049141 38664.0 108.05687 22281.0 109.028503 15914.0 109.064941 4272.0 111.043907 8822.0 112.075821 4147.0 115.054153 32376.0 115.065948 3457.0 116.061722 5882.0 117.069687 72189.0 119.049156 7712.0 119.085533 66142.0 121.064781 142772.0 122.072021 5982.0 123.044167 76673.0 123.079948 21568.0 124.052269 43763.0 125.023193 45268.0 129.069504 6626.0 131.049423 18710.0 132.05687 83507.0 133.064621 24966.0 135.043869 24044.0 135.080124 21272.0 136.051941 416990.0 136.089264 5491.0 137.022797 13408.0 137.060501 7227.0 137.096481 8976.0 138.067551 409336.0 139.039383 40201.0 139.07547 84134.0 141.598587 4854.0 146.073181 7207.0 147.080582 258174.0 148.088501 190736.0 149.023376 13608437.0 151.075302 2508115.0 163.075043 6048.0 164.083115 570330.0 166.049866 56561.0 179.106613 3357961.0 194.082336 6236.0 194.118073 6054.0 204.100739 7411.0 216.10228 8895.0 242.116531 4066.0 286.644836 5071.0 298.082794 9334.0 299.652802 5972.0 312.119751 6153.0 321.665039 23416.0 322.163879 7154.0 326.138123 18314.0 327.121216 69596.0 343.679504 90880.0 344.14859 1535693.0 409.43512 4249.0 449.082031 4110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115974 PEPMASS=366.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[2-(3,4-dimethoxyphenyl)-isopropyl]carboxam ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)N=C(O)c2ccc3c(c2)OCO3)cc1OC INCHI=InChI=1S/C19H21NO5/c1-12(8-13-4-6-15(22-2)17(9-13)23-3)20-19(21)14-5-7-16-18(10-14)25-11-24-16/h4-7,9-10,12H,8,11H2,1-3H3,(H,20,21) INCHIAUX=UOGFWBMGLSZZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115974 SCANS=13540 51.25769 2753.0 54.228271 2480.0 60.81551 3059.0 62.591721 2582.0 66.575317 3742.0 70.367119 2583.0 75.931702 2970.0 89.946312 2785.0 128.294937 3361.0 136.202454 4199.0 196.610016 3413.0 200.399109 2965.0 211.336212 3563.0 350.101013 4216.0 351.106415 12119.0 366.131042 6972437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115975 PEPMASS=459.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccccc1Cl)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-14-8-4-10-20(26)28-27-24(30-22-12-6-7-13-23(22)31-28)15-18(16-25(27)32)19-9-3-5-11-21(19)29/h3-14,17-18,28,30-31H,15-16H2,1-2H3 INCHIAUX=SHUGUJZESGPCLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115975 SCANS=13541 58.977009 3489.0 65.038811 5451.0 72.611366 4039.0 91.054253 381533.0 92.049927 26280.0 93.057449 38895.0 96.560204 4228.0 99.64003 3386.0 102.046272 25971.0 102.698807 3579.0 103.054108 8930.0 107.04908 48622.0 107.060066 5647.0 108.068314 4743.0 109.075249 3957.0 115.053993 15587.0 116.049011 7107.0 117.056976 6715.0 117.069061 7136.0 119.060432 42079.0 119.085258 31331.0 125.015053 59248.0 128.06189 16193.0 129.069717 20599.0 130.064911 196204.0 131.049057 30213.0 131.059937 21948.0 131.07193 4308.0 132.067932 41622.0 132.080582 22601.0 133.07579 386405.0 137.014999 216748.0 140.049484 8715.0 142.052017 14330.0 143.048325 25956.0 143.060211 4612.0 145.064713 42127.0 145.076111 7827.0 147.079926 53209.0 149.014877 17429.0 149.107071 644695.0 151.030396 7477.0 156.067673 46765.0 157.075821 1973540.0 157.992218 4563.0 158.083542 35906.0 159.055466 8489.0 159.091415 27940.0 160.038696 4370.0 165.009918 516624.0 166.06485 6865.0 170.083221 17686.0 171.043655 140907.0 175.085861 5406.0 177.065079 5838.0 178.040817 5463.0 182.084427 7862.0 183.091354 140041.0 184.061905 4176.0 185.070618 2133981.0 186.06723 5003.0 198.07901 30961.0 208.088409 5712.0 208.339737 19182.0 211.085876 146849.0 219.091232 29021.0 237.101151 6036.0 243.056366 5632.0 245.106766 38436.0 255.067429 36384.0 259.122559 31267.0 261.102173 5190.0 267.056885 91786.0 269.107086 13646.0 270.089661 14665.0 270.117279 7360.0 281.083832 59008.0 285.099579 14122.0 286.109161 5654.0 287.117035 213884.0 288.125183 21009.0 291.056458 5498.0 295.100464 14617.0 297.078278 36338.0 305.083649 37508.0 309.067871 45889.0 311.082794 187449.0 321.591095 4052.0 322.083649 6634.0 323.093658 6936658.0 324.096222 6410.0 324.608185 5558.0 325.108124 6507.0 365.142059 7585.0 399.12381 14175.0 417.135986 122707.0 459.182098 481677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115976 PEPMASS=481.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccccc1Cl)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-14-8-4-10-20(26)28-27-24(30-22-12-6-7-13-23(22)31-28)15-18(16-25(27)32)19-9-3-5-11-21(19)29/h3-14,17-18,28,30-31H,15-16H2,1-2H3 INCHIAUX=SHUGUJZESGPCLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115976 SCANS=13542 61.909069 2668.0 66.751823 3115.0 73.965752 3539.0 76.627037 2925.0 109.759247 2645.0 118.665909 2760.0 136.231781 3071.0 233.108337 4529.0 261.102325 3639.0 267.055847 4285.0 308.083527 5469.0 323.093994 3767.0 332.068909 13912.0 345.074463 38865.0 349.09552 13537.0 381.112793 2980.0 399.126617 29937.0 421.1073 12483.0 438.113037 4722.0 439.116913 33670.0 443.90686 3464.0 481.164337 3030052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115977 PEPMASS=457.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccccc1Cl)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-14-8-4-10-20(26)28-27-24(30-22-12-6-7-13-23(22)31-28)15-18(16-25(27)32)19-9-3-5-11-21(19)29/h3-14,17-18,28,30-31H,15-16H2,1-2H3 INCHIAUX=SHUGUJZESGPCLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115977 SCANS=13543 53.279469 2840.0 53.999611 2373.0 54.24015 2521.0 55.174679 2485.0 57.034088 4135.0 66.761261 2238.0 68.995148 2645.0 92.995354 4261.0 93.034462 12892.0 131.061523 184816.0 145.041306 17773.0 162.043503 10906.0 163.050858 4737.0 183.05629 6072.0 192.989044 4999.0 194.060059 4378.0 209.071487 4915.0 214.078796 2476.0 236.557632 2553.0 254.985779 5054.0 266.083252 2890.0 266.985077 2885.0 267.093567 20317.0 269.084473 3475.0 278.988068 5996.0 283.087616 4918.0 284.095612 64681.0 285.103638 46012.0 304.981934 3614.0 321.080597 15099.0 327.150574 34912.0 342.080322 2540.0 366.982056 2824.0 379.099426 5456.0 392.977417 14183.0 397.111053 11991.0 416.97757 12116.0 436.981232 11611.0 439.158447 83157.0 456.977783 14394.0 457.169067 334434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115978 PEPMASS=493.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-[2-(methylethoxy)phenyl]-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(c1ccccc1Cl)C2 INCHI=InChI=1S/C28H27ClN2O2/c1-17(2)33-26-14-8-4-10-20(26)28-27-24(30-22-12-6-7-13-23(22)31-28)15-18(16-25(27)32)19-9-3-5-11-21(19)29/h3-14,17-18,28,30-31H,15-16H2,1-2H3 INCHIAUX=SHUGUJZESGPCLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115978 SCANS=13544 69.954468 2291.0 71.320396 2879.0 78.399109 2318.0 99.635742 2714.0 118.685654 4290.0 131.061157 4785.0 136.245468 3192.0 173.357315 2982.0 187.126846 2301.0 191.561035 2885.0 209.964111 9822.0 213.575531 2484.0 214.105179 2323.0 266.986481 2606.0 284.097504 5267.0 311.917725 2692.0 327.113434 2665.0 346.06012 2467.0 457.169556 27404.0 492.982666 12897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115979 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115979 SCANS=13545 65.0028 37116.0 67.0186 18019.0 68.997803 24633.0 73.958366 4678.0 82.408638 4271.0 83.013344 5947.0 89.03952 16202.0 91.018784 1104999.0 92.38813 5201.0 92.997993 7226.0 93.034302 16905.0 95.013733 17890.0 95.050163 10009.0 103.018951 5221.0 104.295288 6352.0 105.034401 49159.0 107.013779 22317.0 108.022057 4815.0 109.029266 38748.0 115.019638 7939.0 117.034607 25016.0 121.029282 89338.0 123.00856 6197.0 123.044762 7978.0 132.021362 114291.0 133.029312 9286275.0 135.008591 2819045.0 141.070862 25345.0 143.049759 41808.0 145.02887 32130.0 148.016266 27519.0 151.003281 25513.0 153.019073 139844.0 153.071014 5044.0 155.050369 5493.0 157.02951 24938.0 157.065643 8951.0 159.044662 4926.0 160.016647 8045.0 161.024109 259639.0 163.039581 23628.0 167.04985 44631.0 169.065674 188675.0 169.081146 8842.0 170.037827 4892.0 171.044983 128424.0 172.886017 8254.0 173.024261 99370.0 175.039825 180496.0 175.056137 9278.0 177.019089 18914.0 180.05806 26067.0 181.065674 79047.0 182.037231 65194.0 183.044647 98151.0 185.024063 33142.0 185.060211 78648.0 186.031128 5508.0 195.045013 155782.0 196.052719 101180.0 197.060608 297808.0 198.032074 186262.0 199.039948 515458.0 200.880981 7850.0 201.019211 518186.0 201.054932 23582.0 207.045059 104999.0 208.052094 41567.0 209.096634 10355.0 210.032578 22824.0 211.040146 97043.0 212.04776 15750.0 213.05571 404371.0 214.02652 9734.0 220.65918 4732.0 222.031631 19891.0 223.040024 210478.0 224.04776 185553.0 225.055664 435858.0 226.026825 84829.0 227.034927 979147.0 230.024429 6675.0 230.925476 4173.0 239.035553 22602.0 240.042496 65621.0 241.050583 402609.0 250.026474 27100.0 251.034973 409331.0 252.042374 10493.0 254.021942 24358.0 256.03772 20403.0 267.030151 17305.0 267.911316 6386.0 268.037933 53764.0 269.045624 17842408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115980 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115980 SCANS=13546 55.01844 18820.0 56.28812 8873.0 61.21365 9284.0 65.039101 45532.0 68.997513 277006.0 69.033997 22475.0 79.054573 110084.0 81.033859 173710.0 89.038742 217809.0 95.012711 72357.0 101.366814 8712.0 103.054733 10245.0 105.033531 11305.0 107.049057 155108.0 109.028702 122647.0 111.044113 45184.0 115.054398 43920.0 117.033524 350754.0 119.013023 19059.0 121.029053 18499.0 121.039146 9529.0 127.038788 15790.0 129.070068 14415.0 133.028229 17038.0 135.044098 2835707.0 137.023407 4775962.0 139.055222 10710.0 141.069931 256785.0 147.04422 12504.0 152.061798 36423.0 155.033905 726150.0 155.047211 34294.0 157.028549 19641.0 157.064316 50695.0 161.02327 415064.0 169.065048 299690.0 171.044327 48192.0 173.059219 15558.0 175.039413 10317.0 179.048782 58004.0 185.024078 12984.0 185.059677 56795.0 187.076019 17318.0 197.059677 455770.0 200.047409 49109.0 201.05394 44550.0 207.044266 96698.0 211.040024 11687.0 215.069901 131864.0 224.047531 37219.0 225.054321 683904.0 228.040833 22023.0 228.067963 21216.0 229.048874 21395.0 242.056961 40198.0 243.064651 138603.0 253.049286 714552.0 254.056396 15425.0 256.063416 51070.0 270.051819 60291.0 271.059814 37322348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115981 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115981 SCANS=13547 65.002953 203898.0 67.018539 69237.0 68.997833 111063.0 70.31134 44666.0 73.829308 54395.0 73.96022 52729.0 84.572899 49700.0 89.039253 81513.0 91.018806 7667976.0 92.385117 55453.0 93.034477 73036.0 95.013878 58991.0 95.049744 51539.0 99.386292 42365.0 105.034218 279672.0 109.029266 309175.0 115.019127 57112.0 116.314049 55890.0 117.034569 84210.0 121.029671 557939.0 123.008118 58261.0 123.045326 51516.0 132.021454 946740.0 133.029449 72061824.0 135.008698 23181720.0 141.07045 106229.0 143.050018 232198.0 145.029144 266874.0 147.007385 50352.0 148.016159 221642.0 153.019272 287342.0 153.070114 48735.0 154.042404 49723.0 155.0504 66145.0 157.02916 263329.0 160.015533 61125.0 161.024231 2118784.0 161.039413 71007.0 163.039764 159213.0 167.049927 383689.0 169.06572 1534766.0 171.044998 979432.0 173.024231 782758.0 175.03978 1502831.0 177.019653 65931.0 180.057999 177767.0 181.066101 525457.0 182.036804 496777.0 183.044815 707059.0 185.024338 335594.0 185.060471 537190.0 195.045212 1259745.0 196.052902 715751.0 197.060547 2625831.0 198.031937 1348172.0 199.039917 3794405.0 201.01918 4219225.0 201.053833 159616.0 207.045364 990108.0 208.053024 274893.0 209.814743 78170.0 210.032196 261208.0 211.040298 676392.0 213.055573 3172357.0 214.026779 77168.0 222.031555 98751.0 223.039963 1716319.0 224.047699 1616866.0 225.018372 84199.0 225.055725 3730717.0 226.027405 770943.0 227.034821 8437860.0 230.021835 69669.0 239.035355 106597.0 240.042542 458811.0 241.050552 3606760.0 250.025879 229591.0 251.034851 3563149.0 252.042847 72238.0 254.021698 195538.0 256.03833 98509.0 267.02829 206485.0 268.038635 458514.0 269.045563 161111776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115982 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115982 SCANS=13548 53.039089 4689.0 55.154812 2734.0 56.328468 3225.0 56.36084 2761.0 64.581612 3406.0 65.039047 3351.0 68.997467 57671.0 69.033836 5127.0 79.054329 20648.0 81.033669 35376.0 84.959961 5328.0 89.038597 40763.0 95.012863 12065.0 95.90802 3342.0 107.048897 26994.0 109.02861 24725.0 111.043793 3101.0 115.054176 6638.0 117.033287 53977.0 127.038597 3296.0 135.03476 4026.0 135.043961 516403.0 137.02327 843443.0 141.069702 46465.0 152.06192 4680.0 153.069046 3787.0 155.033737 119624.0 155.047028 6561.0 157.064423 3526.0 161.023056 70745.0 169.064651 53144.0 169.361435 3004.0 171.042694 4036.0 173.058853 3439.0 179.048431 6108.0 185.023529 3911.0 185.060181 5970.0 196.251358 3513.0 197.059631 89692.0 200.046921 5160.0 207.044464 15871.0 215.070282 25834.0 224.046967 3802.0 225.054184 130222.0 228.041656 3580.0 229.049362 4354.0 242.058044 4357.0 243.06488 17156.0 253.04895 120260.0 253.077133 5822.0 267.584015 3095.0 270.051605 12468.0 271.059723 6441925.0 272.216003 5453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115983 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115983 SCANS=13549 60.541752 2851.0 69.821297 2936.0 71.207619 3304.0 71.440193 2787.0 76.570633 2711.0 91.013344 3142.0 91.018761 30549.0 91.200867 2873.0 92.388107 3966.0 130.996277 3654.0 132.021866 6576.0 132.373474 2842.0 133.029724 304634.0 135.009079 109004.0 161.024414 6048.0 169.066559 3812.0 175.039978 3167.0 191.433075 3298.0 195.043869 4790.0 196.051224 3744.0 197.061554 10372.0 199.040359 18441.0 201.019424 20339.0 210.977188 4790.0 213.055756 16382.0 223.040146 13008.0 224.047943 4495.0 225.056549 24750.0 227.035004 44873.0 231.441315 3422.0 241.050247 24142.0 251.036118 21936.0 269.045929 1441730.0 269.783783 2939.0 448.309753 3302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115984 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3',4'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-5-4-8(6-11(9)18)14-7-12(19)15-10(17)2-1-3-13(15)20-14/h1-7,16-18H INCHIAUX=KXPQYWKYYDYOCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115984 SCANS=13550 51.01627 2467.0 55.084049 2551.0 58.900509 2446.0 82.403587 3169.0 91.018707 14981.0 133.029602 169989.0 135.008987 66225.0 161.024521 3291.0 169.082199 3140.0 192.576813 2672.0 197.06076 5983.0 199.041199 5842.0 201.019073 11723.0 207.045181 3123.0 213.056366 3468.0 217.771179 2842.0 223.039215 3649.0 225.055466 15788.0 227.03508 27011.0 241.050858 13692.0 251.034622 5476.0 269.045837 855445.0 335.418793 3141.0 415.124969 3260.0 455.2883 2565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115985 PEPMASS=261.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=khellin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2c(OC)c2c(=O)cc(C)oc12 INCHI=InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 INCHIAUX=HSMPDPBYAYSOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115985 SCANS=13551 61.339062 5828.0 61.342319 4311.0 68.994377 4971.0 68.997993 5210.0 83.916206 3863.0 86.046738 4196.0 92.368118 4099.0 93.719841 4535.0 163.002274 102365.0 173.99205 3900.0 181.012558 24613.0 190.997299 151957.0 203.033554 26376.0 209.00795 127379.0 229.048599 16117.0 230.056519 56018.0 230.121155 26034.0 231.028381 20604950.0 231.940826 24171.0 236.982071 4794.0 237.907745 6495.0 237.957764 6268.0 237.985291 6268.0 246.051758 2922666.0 259.984161 16592.0 261.075226 8826261.0 262.174133 4378.0 262.927917 5119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115986 PEPMASS=261.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=khellin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2c(OC)c2c(=O)cc(C)oc12 INCHI=InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 INCHIAUX=HSMPDPBYAYSOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115986 SCANS=13552 50.576382 3321.0 55.666168 3645.0 60.536179 4740.0 61.338909 4112.0 73.414864 3150.0 84.959587 3743.0 104.284401 4818.0 163.002136 66637.0 181.012009 21884.0 190.997238 83440.0 203.034546 27914.0 209.007645 104164.0 229.049316 6954.0 230.056396 39410.0 230.121231 7093.0 231.028397 15067111.0 231.939499 12742.0 246.051788 2066731.0 261.075226 6437235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115987 PEPMASS=283.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=khellin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2c(OC)c2c(=O)cc(C)oc12 INCHI=InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 INCHIAUX=HSMPDPBYAYSOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115987 SCANS=13553 54.05619 2215.0 58.776821 2232.0 67.185257 2321.0 68.04039 2582.0 84.959999 4790.0 92.372078 3200.0 94.168159 2369.0 104.28019 3719.0 121.617859 2443.0 143.692215 2723.0 236.9478 17318.0 252.038712 3707.0 253.010254 395927.0 259.964966 5016.0 268.033752 821654.0 283.05719 2067932.0 301.066376 10732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115988 PEPMASS=283.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=khellin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2c(OC)c2c(=O)cc(C)oc12 INCHI=InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3 INCHIAUX=HSMPDPBYAYSOBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115988 SCANS=13554 52.95961 2287.0 53.4417 2350.0 53.814091 2591.0 131.842789 2549.0 157.968628 3128.0 195.131439 2505.0 210.667969 2679.0 210.687622 4699.0 224.212158 2562.0 236.948471 10084.0 253.010223 295471.0 259.963867 5036.0 268.033661 619189.0 283.057098 1561561.0 301.065796 5627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115989 PEPMASS=354.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylthio-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccc(F)c1 INCHI=InChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23) INCHIAUX=LWSTYEFXLCIYPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115989 SCANS=13555 53.04071 73522.0 54.034431 109667.0 54.50436 70566.0 56.05003 3300599.0 57.98769 139142.0 58.99556 102004.0 59.990761 571539.0 60.998779 94588.0 62.408131 72011.0 66.021744 94371.0 67.029572 1188675.0 68.013672 966210.0 68.024757 93739.0 68.979767 178210.0 69.008163 91371.0 70.99543 2076583.0 71.990562 135617.0 72.003128 313217.0 73.011093 5685920.0 75.023216 962664.0 76.018433 106492.0 81.04512 1066519.0 82.029099 305675.0 82.05275 130219.0 85.969879 123672.0 86.006157 845770.0 87.014137 90690.0 87.508873 74192.0 88.021828 1918300.0 96.037086 542153.0 96.043633 95715.0 97.045372 97703.0 98.005966 2917013.0 99.013474 97282.0 102.033813 870759.0 109.044884 546192.0 110.035469 107763.0 113.016922 3112310.0 114.0009 410504.0 114.024673 3601748.0 115.032547 12121307.0 116.016457 1771454.0 116.049431 188424.0 118.039558 104550.0 121.044922 707475.0 122.040001 177882.0 123.024307 349999.0 123.060226 351316.0 124.055817 2689609.0 125.004356 2781842.0 126.034073 394180.0 126.995911 990927.0 128.04953 199741.0 133.044785 351024.0 134.040558 82818.0 135.060471 2697876.0 137.016983 92972.0 138.996002 152403.0 140.027771 5988644.0 141.011765 11375342.0 143.035278 183118.0 144.044312 351796.0 146.040146 16459152.0 148.05574 6391332.0 149.039505 978199.0 149.051239 758576.0 149.06337 124703.0 151.991348 329672.0 154.039902 1773324.0 158.039673 615579.0 159.06044 156699.0 161.046326 1582210.0 161.06218 174844.0 162.012115 486767.0 162.071396 554952.0 163.066711 1624566.0 164.028503 1544587.0 164.050629 28599186.0 165.011795 682612.0 165.548111 80389.0 166.043015 999055.0 171.055359 666840.0 172.053116 78727.0 173.050995 3213665.0 173.438248 114292.0 174.035049 105945312.0 175.041397 114175.0 176.050552 493749.0 177.022797 392443.0 179.058395 83056.0 180.023636 93011.0 182.038712 709680.0 182.083221 96547.0 184.055527 176865.0 185.048691 149061.0 185.065353 126114.0 186.039993 374146.0 186.072006 372772.0 187.066589 581600.0 189.045944 2794231.0 190.007629 455304.0 190.054443 105024.0 190.077133 106071.0 191.061523 6814690.0 192.045135 178914.0 193.030426 169450.0 194.042938 1913416.0 196.05159 86402.0 197.050766 529643.0 198.047333 108269.0 199.064255 385395.0 200.072571 95270.0 201.082214 1212467.0 202.090332 359212.0 203.002182 1060647.0 203.06076 424208.0 203.097366 197855.0 206.031525 90536.0 207.033508 3007204.0 209.070267 143852.0 210.845795 161592.0 211.069366 105002.0 212.062027 791115.0 213.044937 990365.0 215.063126 128145.0 216.056854 128457.0 218.046005 103452.0 219.019104 129099.0 219.039597 180463.0 220.028732 3152230.0 221.054352 7405595.0 223.030533 376107.0 223.066025 1361718.0 228.09285 311205.0 229.07695 1346992.0 230.038651 331383.0 230.069183 99589.0 230.086929 140491.0 231.002274 98902.0 231.032791 146300.0 231.095291 112642.0 233.017639 1268082.0 233.05397 133869.0 235.073059 148150.0 238.040924 198711.0 239.067307 79056.0 240.057358 1419980.0 243.038666 1280659.0 248.028778 3320030.0 248.058685 155392.0 249.036804 1056761.0 249.069336 344239.0 250.044388 3804416.0 250.077316 1092351.0 251.086319 163189.0 254.071854 3534979.0 255.081345 1332206.0 256.047668 102638.0 256.086945 388783.0 257.057404 187049.0 258.041199 1241970.0 258.067261 548700.0 260.064026 988363.0 261.046509 144774.0 261.073792 534340.0 267.103485 147256.0 268.053864 2133108.0 270.048859 1177549.0 271.036316 547665.0 276.055115 153143.0 278.072968 836385.0 279.079712 437198.0 286.054718 194845.0 288.059998 62070116.0 289.06781 7363092.0 290.038879 329031.0 295.098877 162559.0 297.025299 141232.0 309.060364 347631.0 310.042969 1335696.0 314.050903 149113.0 315.06015 139588.0 317.050537 343397.0 326.087311 309131.0 327.070801 186665.0 335.034607 90937.0 337.05484 2471981.0 354.081665 116955360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115990 PEPMASS=352.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylthio-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccc(F)c1 INCHI=InChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23) INCHIAUX=LWSTYEFXLCIYPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115990 SCANS=13556 50.003021 178908.0 57.944328 11857.0 57.975239 7906790.0 58.264709 9962.0 63.796478 8463.0 64.006317 10241.0 65.014168 5355308.0 65.998154 488186.0 66.009361 219980.0 69.735123 8379.0 70.99575 57984.0 79.753052 8726.0 80.145157 9543.0 81.975647 16611.0 82.417747 10126.0 83.99118 39282.0 89.01445 538344.0 90.009697 958463.0 91.029457 14982.0 92.02552 10506.0 92.398483 10717.0 95.030243 74843.0 95.979057 10455.0 97.993988 9710.0 98.006538 14559.0 104.308907 10872.0 108.98629 13017.0 111.00248 130848.0 112.010162 16493.0 113.018051 312345.0 116.025581 56794.0 119.030357 18141.0 122.035599 9748.0 126.035049 243622.0 132.020447 61421.0 135.002579 21759.0 137.01828 36964.0 138.01358 60855.0 138.996674 67862.0 144.025543 14641.0 144.045883 76340.0 145.046021 21807.0 146.041412 5323001.0 158.041412 453531.0 158.056168 14210.0 159.03186 70952.0 160.057312 13643.0 162.013382 1810384.0 170.040863 13424.0 183.036484 48369.0 184.026688 84940.0 185.052261 1050188.0 186.044861 14115.0 187.501999 10164.0 190.031479 52361.0 191.036713 9534.0 195.036163 95921.0 196.043503 71253.0 199.0681 38437.0 200.053299 173110.0 209.053146 10432.0 210.047653 382043.0 211.067352 9488.0 211.784058 13784.0 212.062988 35754.0 213.02417 9940.0 213.04747 21519.0 214.04248 239402.0 217.049713 13549.0 219.040359 12671.0 222.04155 10611.0 223.050201 12138.0 224.051285 44353.0 227.064102 71953.0 228.057617 12314.0 229.022797 56210.0 234.047684 10868.0 235.040253 19183.0 236.063782 17023.0 237.05867 87751.0 238.042358 198053.0 241.02533 17002.0 242.019424 132551.0 243.024582 29366.0 244.035187 3288762.0 248.062653 77406.0 249.069977 12804.0 250.079712 22307.0 252.057404 53482.0 253.052673 102347.0 255.040543 19737.0 256.029755 75854.0 259.035339 15411.0 262.042847 16736.0 265.066223 10698.0 266.071869 21716.0 268.034485 125565.0 269.02774 65988.0 274.068665 10817.0 275.074341 240690.0 276.081848 103211.0 280.034485 12782.0 280.065308 73190.0 281.043274 20496.0 282.050903 797773.0 285.028656 22280.0 286.045868 2885335.0 287.419739 9607.0 291.06958 190342.0 293.085266 40335.0 307.045471 19835.0 309.061676 1175932.0 311.040985 50852.0 312.046326 57083.0 318.079224 159288.0 325.05658 238752.0 335.040466 37130.0 352.067627 787973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115991 PEPMASS=376.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylthio-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccc(F)c1 INCHI=InChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23) INCHIAUX=LWSTYEFXLCIYPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115991 SCANS=13557 53.790749 2247.0 58.96104 4272.0 61.089699 2332.0 71.15403 2795.0 73.961609 2992.0 104.298111 2775.0 109.194397 2319.0 162.310349 2302.0 252.031372 3182.0 269.601746 2702.0 331.041382 3254.0 333.059723 11942.0 358.05368 110090.0 376.063934 630281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115992 PEPMASS=388.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,7-diamino-5-(3-fluorophenyl)-2-prop-2-ynylthio-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCSc1nc(N)c2c(n1)OC(N)=C(C#N)C2c1cccc(F)c1 INCHI=InChI=1S/C17H12FN5OS/c1-2-6-25-17-22-14(20)13-12(9-4-3-5-10(18)7-9)11(8-19)15(21)24-16(13)23-17/h1,3-5,7,12H,6,21H2,(H2,20,22,23) INCHIAUX=LWSTYEFXLCIYPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115992 SCANS=13558 57.975342 56005.0 65.014236 29056.0 65.99807 2406.0 82.263687 2198.0 90.009666 4847.0 146.041534 37239.0 158.040329 3990.0 162.013077 14614.0 185.052521 8681.0 220.087112 2345.0 244.034073 20310.0 286.046082 56446.0 309.061707 2583.0 325.057739 3968.0 352.067627 21981.0 353.736389 2726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115993 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FLAVONE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115993 SCANS=13559 51.023399 572905.0 53.03912 7146748.0 60.52383 570459.0 65.038963 2084903.0 68.997543 1688656.0 82.144577 418894.0 82.378754 707151.0 92.354279 581884.0 93.033577 3919018.0 95.049217 6440244.0 103.046837 831866.0 103.054161 11619976.0 104.260063 643809.0 105.033447 2566111.0 111.04438 525694.0 121.028473 29679140.0 129.033615 11419159.0 139.039185 1761779.0 147.624832 466625.0 152.062027 2681550.0 153.070618 531125.0 165.070145 1978362.0 166.076828 644138.0 167.085648 9711930.0 177.069809 1817706.0 178.077591 13490908.0 181.065186 581142.0 187.271362 466570.0 222.068466 431489.0 223.075485 397081504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115994 PEPMASS=245.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FLAVONE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H INCHIAUX=VHBFFQKBGNRLFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115994 SCANS=13560 54.76017 3422.0 75.365067 3335.0 82.38472 4482.0 87.946213 3205.0 104.267662 4435.0 175.60054 3276.0 184.618286 3312.0 198.62944 3406.0 245.056488 56372.0 245.080078 5149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115995 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-ethoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C20H22N2O2/c1-3-24-19-11-7-5-9-17(19)20(23)21-13-12-15-14(2)22-18-10-6-4-8-16(15)18/h4-11,22H,3,12-13H2,1-2H3,(H,21,23) INCHIAUX=XIMRYFKXRPRILH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115995 SCANS=13561 53.039101 6023.0 54.619999 3364.0 55.018299 48575.0 59.442348 2969.0 62.018669 3213.0 65.038879 82791.0 77.039169 6162.0 78.397049 3272.0 79.054733 5494.0 81.033653 4544.0 82.402039 4359.0 91.054291 212457.0 93.033546 26266.0 93.069931 548206.0 95.049179 14848.0 96.843521 3586.0 98.036087 8429.0 103.054123 276728.0 105.069977 7116.0 107.049118 44624.0 111.044037 7450.0 115.054176 14879.0 117.057114 19287.0 117.069656 35400.0 119.049332 14647.0 120.044411 7983.0 121.028358 1697227.0 121.064682 3174867.0 121.40976 4058.0 122.068008 4120.0 130.064987 26207.0 131.049042 635193.0 131.084885 26618.0 132.080307 5215.0 133.964142 3164.0 141.069611 25024.0 143.07283 554054.0 149.059586 2468756.0 150.061874 4386.0 157.088165 19938.0 157.585068 4679.0 158.096283 4527623.0 164.069885 6519.0 166.086121 88134.0 186.127182 13487.0 192.101593 36943.0 216.817474 3475.0 229.386017 3422.0 236.67659 3403.0 245.951752 4064.0 263.240234 4178.0 270.017029 3416.0 323.174652 951253.0 329.593048 4147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115996 PEPMASS=345.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-ethoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C20H22N2O2/c1-3-24-19-11-7-5-9-17(19)20(23)21-13-12-15-14(2)22-18-10-6-4-8-16(15)18/h4-11,22H,3,12-13H2,1-2H3,(H,21,23) INCHIAUX=XIMRYFKXRPRILH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115996 SCANS=13562 54.423328 2324.0 59.36171 2460.0 64.449928 2390.0 73.9561 2465.0 142.725327 2673.0 275.501434 2687.0 345.156891 2016212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115997 PEPMASS=321.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-ethoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C20H22N2O2/c1-3-24-19-11-7-5-9-17(19)20(23)21-13-12-15-14(2)22-18-10-6-4-8-16(15)18/h4-11,22H,3,12-13H2,1-2H3,(H,21,23) INCHIAUX=XIMRYFKXRPRILH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115997 SCANS=13563 50.27095 2437.0 51.005192 2128.0 56.149609 2580.0 56.446201 2248.0 70.991074 2444.0 79.957008 11699.0 82.412247 2193.0 90.809433 2371.0 91.01812 3548.0 92.393257 3046.0 92.995506 12668.0 93.03447 29430.0 116.913887 2523.0 116.928436 14238.0 118.029633 54855.0 118.673363 2474.0 130.065842 3664.0 133.1828 2540.0 136.040237 362164.0 136.231689 3165.0 158.09787 3336.0 164.071335 27472.0 173.108749 2913.0 180.722229 2731.0 181.038803 4199.0 204.989075 5376.0 209.214706 10386.0 254.986206 28663.0 293.129547 87674.0 293.164917 4336.0 295.383301 2439.0 300.988342 2460.0 320.977966 31597.0 321.160858 548608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115998 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-ethoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C20H22N2O2/c1-3-24-19-11-7-5-9-17(19)20(23)21-13-12-15-14(2)22-18-10-6-4-8-16(15)18/h4-11,22H,3,12-13H2,1-2H3,(H,21,23) INCHIAUX=XIMRYFKXRPRILH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115998 SCANS=13564 57.972889 2467.0 64.73674 2528.0 73.962189 3523.0 82.41008 2324.0 91.056328 2491.0 112.432259 2230.0 118.029793 2674.0 118.668877 3370.0 133.929443 2326.0 136.040039 38270.0 136.050476 2881.0 149.046875 16825.0 190.036697 5363.0 191.044312 41152.0 206.067932 216818.0 240.989944 3112.0 293.129547 2786.0 316.983246 2670.0 321.1604 72219.0 366.979919 39884.0 367.188599 89746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010115999 PEPMASS=305.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,6-dichlorophenyl)-7-methylchromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(=O)cc(-c3c(Cl)cccc3Cl)oc2c1 INCHI=InChI=1S/C16H10Cl2O2/c1-9-5-6-10-13(19)8-15(20-14(10)7-9)16-11(17)3-2-4-12(16)18/h2-8H,1H3 INCHIAUX=YKTKLJSJQUANGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010115999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010115999 SCANS=13565 50.480412 2799.0 52.889961 2864.0 53.039101 7000.0 63.300591 2890.0 65.039047 47645.0 67.018173 10671.0 68.997368 14523.0 77.038696 3118.0 78.702011 2940.0 84.959801 14632.0 89.038727 82593.0 90.976517 3225.0 98.999496 15416.0 102.04641 29764.0 105.033127 14309.0 106.041168 6605.0 113.015228 101035.0 125.015221 410154.0 126.174103 3461.0 129.009552 2757.0 130.065689 2568.0 133.028061 6850.0 134.036194 25308.0 136.007248 5563.0 137.003876 6054.0 137.015213 136171.0 138.994568 55095.0 141.01004 159444.0 143.025726 47344.0 149.015274 5179.0 151.038666 7088.0 152.046768 34227.0 153.021271 29383.0 159.02063 5265.0 162.994431 260887.0 169.00499 298238.0 178.041718 3750.0 178.077667 52062.0 179.08548 81680.0 182.164841 3141.0 187.015564 165711.0 189.069138 27436.0 190.077728 23915.0 191.085236 82811.0 194.948822 3462.0 199.030334 5181.0 205.065186 21841.0 206.073044 30537.0 207.079529 7152.0 213.046234 49136.0 214.055023 25865.0 225.045883 18346.0 226.054749 76610.0 234.066757 16172.0 235.075119 35421.0 241.041153 85380.0 242.049011 147108.0 245.999466 13439.0 249.021881 26330.0 258.879425 4822.0 261.994751 4223.0 269.036133 243512.0 270.043732 215366.0 297.131653 3978.0 302.999481 3547.0 305.012634 4241435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116000 PEPMASS=609.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,6-dichlorophenyl)-7-methylchromen-4-one CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(=O)cc(-c3c(Cl)cccc3Cl)oc2c1 INCHI=InChI=1S/C16H10Cl2O2/c1-9-5-6-10-13(19)8-15(20-14(10)7-9)16-11(17)3-2-4-12(16)18/h2-8H,1H3 INCHIAUX=YKTKLJSJQUANGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116000 SCANS=13566 85.79126 3026.0 106.750526 2581.0 125.014877 7153.0 136.243454 3863.0 141.009521 3059.0 157.534042 3068.0 162.994202 11896.0 169.005096 14430.0 187.015167 4355.0 230.925079 3283.0 242.049301 3889.0 269.035461 16906.0 270.043793 14575.0 305.012543 603088.0 331.079742 2856.0 411.786957 2746.0 973.443726 3471.0 1063.518188 3035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116001 PEPMASS=314.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1Z)-2-(2,4-dihydroxy-6-methylphenyl)-1-azavinyl]-2-[(4-methylphenyl)amino] acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCC(O)=NN=Cc2c(C)cc(O)cc2O)cc1 INCHI=InChI=1S/C17H19N3O3/c1-11-3-5-13(6-4-11)18-10-17(23)20-19-9-15-12(2)7-14(21)8-16(15)22/h3-9,18,21-22H,10H2,1-2H3,(H,20,23)/b19-9- INCHIAUX=NCXYJHRCPJFINE-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116001 SCANS=13567 55.01833 149970.0 65.038918 436451.0 66.404152 25482.0 67.05452 224291.0 68.049843 250361.0 68.997437 163150.0 77.039131 53132.0 79.054337 166745.0 80.049698 11897726.0 81.033638 33910.0 82.065323 266040.0 83.01284 192035.0 91.054237 2732928.0 92.049622 54340.0 92.062111 908774.0 92.405128 28412.0 93.063393 66352.0 93.069901 1773862.0 94.028587 353462.0 94.065163 1262544.0 95.049248 489015.0 96.044243 69356.0 103.054008 194913.0 104.049347 1820579.0 104.738487 32223.0 105.057167 151405.0 106.064934 201546.0 107.048843 26884.0 107.07299 241118.0 108.044121 330377.0 108.080818 404657.0 109.064613 183048.0 118.028061 39061.0 118.065033 1131595.0 119.060181 63148.0 119.072594 43684.0 119.739693 31904.0 120.080673 77567448.0 120.424156 64300.0 121.064713 43961.0 122.023483 251416.0 122.059837 3387348.0 123.043793 742930.0 124.050507 37785.0 125.059502 648941.0 126.054733 41101.0 132.044205 5778345.0 133.052063 511885.0 134.059631 40854.0 136.039642 37599.0 137.05954 756363.0 145.075562 194530.0 147.031265 312189.0 147.043625 54207.0 148.075638 375438.0 149.046814 293987.0 149.059006 89956.0 149.071335 55861.0 150.054764 12408994.0 151.062607 1936137.0 151.074112 28737.0 152.070419 885467.0 162.054321 475040.0 163.062103 44929.0 163.08577 147540.0 164.070251 1109817.0 165.101425 106861.0 167.081284 32797240.0 177.054123 160660.0 178.097702 430104.0 179.081238 4018463.0 190.049423 152362.0 195.076569 57682.0 205.599609 33941.0 207.075974 1215326.0 296.139038 302725.0 314.149048 18943856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116002 PEPMASS=312.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1Z)-2-(2,4-dihydroxy-6-methylphenyl)-1-azavinyl]-2-[(4-methylphenyl)amino] acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCC(O)=NN=Cc2c(C)cc(O)cc2O)cc1 INCHI=InChI=1S/C17H19N3O3/c1-11-3-5-13(6-4-11)18-10-17(23)20-19-9-15-12(2)7-14(21)8-16(15)22/h3-9,18,21-22H,10H2,1-2H3,(H,20,23)/b19-9- INCHIAUX=NCXYJHRCPJFINE-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116002 SCANS=13568 53.07645 2341.0 60.035439 1972.0 69.140579 2500.0 77.000343 2121.0 82.333618 2271.0 103.042679 2336.0 104.050591 52460.0 106.029404 4901.0 106.065819 2939.0 123.045174 9103.0 123.056183 4502.0 127.017677 2341.0 135.033752 3461.0 137.060669 26953.0 146.961182 2817.0 147.056381 29106.0 148.040314 67370.0 150.055984 29997.0 163.087875 49009.0 165.066925 12861.0 175.959808 9037.0 176.631454 2203.0 250.327194 2179.0 265.766449 2343.0 294.128021 2803.0 312.135254 219898.0 371.533966 2437.0 448.593964 2225.0 467.409424 2284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116003 PEPMASS=336.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1Z)-2-(2,4-dihydroxy-6-methylphenyl)-1-azavinyl]-2-[(4-methylphenyl)amino] acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCC(O)=NN=Cc2c(C)cc(O)cc2O)cc1 INCHI=InChI=1S/C17H19N3O3/c1-11-3-5-13(6-4-11)18-10-17(23)20-19-9-15-12(2)7-14(21)8-16(15)22/h3-9,18,21-22H,10H2,1-2H3,(H,20,23)/b19-9- INCHIAUX=NCXYJHRCPJFINE-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116003 SCANS=13569 59.933868 2005.0 62.43383 2620.0 78.208153 2172.0 85.560707 2169.0 87.265717 2284.0 104.313766 3542.0 108.408127 2372.0 108.874962 2185.0 119.2994 2392.0 122.732117 2383.0 130.242126 2018.0 148.362244 2230.0 167.689285 2107.0 185.449463 2941.0 313.137268 2628.0 336.131256 812583.0 356.589142 2595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116004 PEPMASS=348.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1Z)-2-(2,4-dihydroxy-6-methylphenyl)-1-azavinyl]-2-[(4-methylphenyl)amino] acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NCC(O)=NN=Cc2c(C)cc(O)cc2O)cc1 INCHI=InChI=1S/C17H19N3O3/c1-11-3-5-13(6-4-11)18-10-17(23)20-19-9-15-12(2)7-14(21)8-16(15)22/h3-9,18,21-22H,10H2,1-2H3,(H,20,23)/b19-9- INCHIAUX=NCXYJHRCPJFINE-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116004 SCANS=13570 50.608379 2051.0 56.20261 2803.0 68.713463 2035.0 71.551117 2170.0 77.846184 2878.0 92.406677 3176.0 95.04393 2235.0 103.042488 3598.0 104.050491 50989.0 106.030037 5574.0 123.045212 15631.0 123.056503 14222.0 137.061005 15273.0 147.056549 34314.0 148.040329 58167.0 148.052521 3692.0 150.056152 44058.0 163.087494 24976.0 165.066864 10344.0 208.954269 4837.0 208.974487 3931.0 259.163239 2587.0 312.135223 295931.0 348.094849 2976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116005 PEPMASS=358.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2c(C)cccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO4/c1-6-24-17-12-16(13-18(25-7-2)20(17)26-8-3)21(23)22-19-14(4)10-9-11-15(19)5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=FSROKYVOELAUIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116005 SCANS=13571 51.02346 4910.0 53.039089 6533.0 55.630032 2820.0 60.5317 3030.0 65.038887 3326.0 68.997459 2867.0 69.033829 5319.0 79.01812 3525.0 79.054512 58513.0 81.033752 132153.0 81.070213 27658.0 87.008049 3769.0 91.054352 58907.0 93.033684 5381.0 96.020729 14416.0 97.02829 6237.0 97.064598 6538.0 103.053864 21751.0 105.06987 299885.0 107.012466 4350.0 107.048798 23393.0 109.028419 700858.0 109.06485 68500.0 111.044113 14808.0 119.049072 34695.0 120.057129 20051.0 120.08075 134500.0 123.080421 42335.0 124.480461 3040.0 125.022987 34359.0 125.059822 31550.0 126.03096 33816.0 127.038887 496230.0 129.017548 3994.0 133.075958 18450.0 133.841095 2890.0 135.043716 4979.0 137.059723 109776.0 137.071686 3866.0 139.038437 3076.0 143.033966 27859.0 148.075485 127901.0 153.018127 480974.0 154.061447 22467.0 155.070099 234889.0 157.012527 4097.0 171.065506 5483.0 181.049408 415002.0 182.094193 15860.0 183.101501 337738.0 184.035736 2960.0 193.048431 3546.0 199.094971 3209.0 202.716415 2929.0 209.080658 648446.0 211.132889 80973.0 212.37973 4572.0 236.25528 3230.0 237.084839 6026.0 237.111938 155347.0 314.139465 4204.0 343.058685 3373.0 358.200653 1266601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116006 PEPMASS=380.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2c(C)cccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO4/c1-6-24-17-12-16(13-18(25-7-2)20(17)26-8-3)21(23)22-19-14(4)10-9-11-15(19)5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=FSROKYVOELAUIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116006 SCANS=13572 80.577103 2198.0 82.397949 2794.0 88.020317 2627.0 90.976692 3168.0 94.361977 2733.0 212.104248 2504.0 380.182678 790256.0 399.320557 2419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116007 PEPMASS=392.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2c(C)cccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO4/c1-6-24-17-12-16(13-18(25-7-2)20(17)26-8-3)21(23)22-19-14(4)10-9-11-15(19)5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=FSROKYVOELAUIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116007 SCANS=13573 54.173271 2324.0 54.312531 2145.0 62.160561 3250.0 64.525223 2638.0 77.694458 2214.0 82.41011 3155.0 104.304893 2669.0 118.673447 3089.0 288.753815 2590.0 391.983612 2997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116008 PEPMASS=356.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2c(C)cccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO4/c1-6-24-17-12-16(13-18(25-7-2)20(17)26-8-3)21(23)22-19-14(4)10-9-11-15(19)5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=FSROKYVOELAUIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116008 SCANS=13574 51.271332 2611.0 54.390099 2238.0 57.097031 2793.0 57.95697 2411.0 65.002838 5202.0 67.018532 90007.0 75.441162 2576.0 79.018356 2764.0 84.990372 5973.0 92.392891 2724.0 95.014168 3020.0 104.302628 2387.0 108.021713 2891.0 109.029213 11046.0 120.009041 14389.0 120.993248 66106.0 122.000977 5287.0 123.008987 22279.0 137.024185 3236.0 139.003265 5008.0 146.061401 19350.0 149.04805 11057.0 151.040039 44804.0 152.048141 3301.0 153.056015 4266.0 163.998993 16582.0 165.056168 5135.0 167.034973 29164.0 169.050827 50638.0 180.081711 3217.0 196.180511 2361.0 209.060699 3593.0 210.091995 3286.0 223.065536 3061.0 224.072021 22977.0 225.07901 12581.0 226.051331 15757.0 226.088181 2795.0 240.066345 11394.0 241.074356 12638.0 242.083923 3288.0 252.066422 22037.0 253.075012 15944.0 254.054443 3310.0 254.082184 31258.0 255.090759 9796.0 268.061584 4458.0 269.069336 133880.0 270.078491 12737.0 270.11264 5185.0 280.097137 16067.0 283.085449 10858.0 284.092804 3919.0 289.708649 2938.0 298.108337 151116.0 312.123871 16106.0 327.147491 66760.0 355.98291 10713.0 356.186798 620365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116009 PEPMASS=312.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-13-6-5-12(9-14(13)20)19-17(21)11-4-7-15(22-2)16(8-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=DNAGZYFBNQKKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116009 SCANS=13575 53.03883 4836.0 57.38559 4294.0 65.039032 18526.0 66.046707 6100.0 66.739113 4138.0 68.997498 6158.0 70.393829 4810.0 75.98732 6812.0 75.991379 4799.0 79.054443 58415.0 80.049896 35972.0 81.03363 18274.0 81.070297 5217.0 91.054039 5293.0 94.041328 33579.0 98.036087 16298.0 105.033386 40455.0 105.044647 4740.0 107.049408 7098.0 108.044289 113973.0 109.02858 25159.0 109.064537 42539.0 111.007523 6189.0 115.05484 3961.0 121.028374 359343.0 121.075523 32488.0 122.036232 50532.0 123.044022 6453.0 124.05204 41001.0 126.030853 31895.0 131.06041 20802.0 132.055618 5626.0 133.028305 30290.0 133.039581 25640.0 133.076187 33410.0 135.043411 5758.0 146.071243 229170.0 147.078995 1418174.0 148.064178 16231.0 148.086761 340458.0 149.009521 11085.0 149.023239 352822.0 149.07077 1157996.0 151.038574 84955.0 154.025162 7894.0 155.070236 51881.0 165.054443 1562151.0 174.06601 608504.0 238.096848 57953.0 239.105667 57078.0 250.098267 57211.0 252.113281 17459.0 254.091721 274749.0 266.0914 56238.0 267.098999 37702.0 268.107605 2918280.0 278.093048 46122.0 280.107147 108111.0 281.077972 5160.0 282.086823 696777.0 283.094788 163746.0 294.087219 227204.0 294.120575 15751.0 294.789215 6386.0 296.102448 15138763.0 297.110077 251629.0 297.422729 6508.0 312.133606 12990458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116010 PEPMASS=334.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-13-6-5-12(9-14(13)20)19-17(21)11-4-7-15(22-2)16(8-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=DNAGZYFBNQKKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116010 SCANS=13576 66.205269 3030.0 92.372101 2266.0 104.282898 2923.0 120.700752 2465.0 157.961792 2578.0 243.121323 2693.0 303.225189 4252.0 305.166016 3768.0 334.115692 410855.0 340.217896 2277.0 343.30426 2255.0 352.126312 5018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116011 PEPMASS=310.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-13-6-5-12(9-14(13)20)19-17(21)11-4-7-15(22-2)16(8-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=DNAGZYFBNQKKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116011 SCANS=13577 52.845852 2317.0 66.366837 2125.0 67.018623 10918.0 69.034401 4144.0 81.034523 2467.0 93.034393 2358.0 95.013718 9959.0 97.029572 4804.0 103.920403 2773.0 105.021957 65989.0 107.013908 19636.0 118.663101 2302.0 121.029793 4042.0 123.008537 16691.0 125.024406 3739.0 126.472549 2549.0 136.221756 3054.0 146.073318 2624.0 149.011429 3784.0 157.986908 2819.0 158.034973 3133.0 201.944534 2338.0 208.088074 3314.0 221.059296 7881.0 235.075058 9166.0 236.081696 4154.0 252.078018 2478.0 264.078003 4201.0 266.093292 10375.0 279.06485 36446.0 280.072418 86561.0 294.088135 46162.0 295.095825 14261.0 310.119843 112199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116012 PEPMASS=356.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-methylbenzimidazol-6-yl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C17H17N3O3/c1-20-10-18-13-6-5-12(9-14(13)20)19-17(21)11-4-7-15(22-2)16(8-11)23-3/h4-10H,1-3H3,(H,19,21) INCHIAUX=DNAGZYFBNQKKLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116012 SCANS=13578 62.701939 2352.0 64.097633 2251.0 66.372803 2184.0 66.869537 2031.0 72.776993 2267.0 105.022552 9154.0 107.01416 3806.0 120.447952 2392.0 123.00898 2209.0 136.217255 2960.0 203.69368 2431.0 215.489609 2631.0 279.066071 9869.0 280.072357 24263.0 294.088928 14221.0 310.119873 83009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116013 PEPMASS=316.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2ccccc2OC)cc1OCC INCHI=InChI=1S/C18H21NO4/c1-4-22-16-11-10-13(12-17(16)23-5-2)18(20)19-14-8-6-7-9-15(14)21-3/h6-12H,4-5H2,1-3H3,(H,19,20) INCHIAUX=JWFHAILNLSSNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116013 SCANS=13579 53.038952 3830.0 60.50819 2614.0 64.038132 2774.0 68.997467 21008.0 71.013008 47268.0 79.054626 3216.0 81.0336 54205.0 91.054237 6328.0 95.012917 2685.0 97.279938 2887.0 106.95388 3218.0 107.012833 3900.0 109.028183 42751.0 111.043663 20150.0 112.034714 2711.0 113.023193 3038.0 121.064682 3869.0 122.059677 3795.0 127.038597 31928.0 135.030731 4000.0 136.015762 4819.0 137.023193 2173337.0 137.033829 136508.0 139.075119 4944.0 142.104645 2670.0 150.054657 4696.0 165.054321 1712489.0 193.085571 2314740.0 303.211426 2941.0 316.153046 156286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116014 PEPMASS=338.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2ccccc2OC)cc1OCC INCHI=InChI=1S/C18H21NO4/c1-4-22-16-11-10-13(12-17(16)23-5-2)18(20)19-14-8-6-7-9-15(14)21-3/h6-12H,4-5H2,1-3H3,(H,19,20) INCHIAUX=JWFHAILNLSSNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116014 SCANS=13580 60.209961 2267.0 62.45676 2049.0 66.737503 2886.0 118.738113 2570.0 138.475403 2393.0 338.135406 1061153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116015 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(2-methyl(4-quinolyl))methyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2cc(C)nc3ccccc23)cc1OC INCHI=InChI=1S/C20H20N2O3/c1-13-10-15(16-6-4-5-7-17(16)22-13)12-21-20(23)14-8-9-18(24-2)19(11-14)25-3/h4-11H,12H2,1-3H3,(H,21,23) INCHIAUX=YHEPCXKBZQIQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116015 SCANS=13581 50.01553 8407.0 50.645721 4311.0 51.02338 10335.0 53.039009 32046.0 55.01825 27487.0 55.055111 5129.0 57.132221 4724.0 58.523911 4809.0 65.032707 4899.0 65.03904 93770.0 66.046806 146243.0 66.873497 4217.0 67.018181 6027.0 67.05452 10260.0 68.026039 10272.0 68.997566 115549.0 69.033897 48687.0 75.044197 22788.0 77.038757 52955.0 78.04686 5830.0 79.018044 35843.0 79.05455 676709.0 80.0261 6559.0 81.03389 51059.0 81.070152 142574.0 81.823273 4235.0 82.041512 67183.0 83.049454 31663.0 84.960091 8134.0 85.028687 17990.0 91.054314 47513.0 92.025589 32194.0 93.033501 6631.0 94.04142 345632.0 95.01265 26673.0 95.04924 106787.0 97.028511 30464.0 98.036369 124706.0 99.043907 8117.0 105.033417 70717.0 105.044662 24698.0 107.012428 8762.0 107.048981 78925.0 109.028511 230824.0 109.064819 393900.0 109.841713 4613.0 110.036293 8863.0 111.007759 102985.0 111.04409 9683.0 112.162453 4487.0 113.059647 17251.0 115.0541 41363.0 121.0186 4698.0 121.028427 206779.0 122.036171 526120.0 123.043716 17207.0 124.051682 9118.0 126.031174 355032.0 128.061905 16826.0 129.069916 116203.0 130.065231 8304.0 133.027847 7961.0 135.043686 18110.0 137.023407 43888.0 137.059647 34333.0 140.046371 9089.0 141.054337 96145.0 144.080765 806726.0 146.060837 5743.0 146.096741 19074.0 147.06778 8748.0 149.023361 192921.0 150.031006 19918.0 151.039108 10500.0 151.076843 5018.0 153.054352 8901.0 154.025864 173249.0 154.040817 6238.0 154.065491 8195.0 155.070236 578373.0 156.068237 68836.0 156.080795 738299.0 157.076065 31252.0 157.088501 442378.0 159.066544 8213.0 160.076584 17265.0 162.853912 5251.0 164.505173 12264.0 165.054565 14854077.0 165.605759 18989.0 166.049911 27062.0 170.058945 6174.0 170.083801 30437.0 171.091553 731892.0 172.099319 978428.0 173.107666 124420.0 174.091782 62542.0 175.062592 9111.0 195.585938 6384.0 199.086105 55574.0 220.111053 8954.0 235.099731 6749.0 275.119568 8129.0 278.118958 5510.0 279.112091 41342.0 292.123108 30540.0 293.128113 374938.0 305.130096 17372.0 307.107239 55660.0 308.112793 6081.0 319.107056 17782.0 321.122925 2484641.0 322.132843 45435.0 335.554871 7375.0 337.154205 12061280.0 338.7659 8694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116016 PEPMASS=381.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(2-methyl(4-quinolyl))methyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2cc(C)nc3ccccc23)cc1OC INCHI=InChI=1S/C20H20N2O3/c1-13-10-15(16-6-4-5-7-17(16)22-13)12-21-20(23)14-8-9-18(24-2)19(11-14)25-3/h4-11H,12H2,1-3H3,(H,21,23) INCHIAUX=YHEPCXKBZQIQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116016 SCANS=13582 54.341019 2207.0 62.87463 2177.0 69.703087 2312.0 89.025757 2195.0 103.585777 2163.0 123.008362 4555.0 136.21843 2990.0 142.065689 2593.0 234.200485 2796.0 318.209747 2644.0 335.141571 15839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116017 PEPMASS=359.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(2-methyl(4-quinolyl))methyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2cc(C)nc3ccccc23)cc1OC INCHI=InChI=1S/C20H20N2O3/c1-13-10-15(16-6-4-5-7-17(16)22-13)12-21-20(23)14-8-9-18(24-2)19(11-14)25-3/h4-11H,12H2,1-3H3,(H,21,23) INCHIAUX=YHEPCXKBZQIQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116017 SCANS=13583 66.742523 2720.0 73.955948 2307.0 74.513206 2494.0 89.753593 1837.0 169.063354 2471.0 181.381454 2119.0 297.825867 2410.0 327.215515 2709.0 359.136047 187309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116018 PEPMASS=371.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(2-methyl(4-quinolyl))methyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2cc(C)nc3ccccc23)cc1OC INCHI=InChI=1S/C20H20N2O3/c1-13-10-15(16-6-4-5-7-17(16)22-13)12-21-20(23)14-8-9-18(24-2)19(11-14)25-3/h4-11H,12H2,1-3H3,(H,21,23) INCHIAUX=YHEPCXKBZQIQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116018 SCANS=13584 71.26857 2231.0 82.400558 2199.0 136.211533 2668.0 155.619476 2324.0 193.346329 2298.0 204.53685 2585.0 242.986404 2784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116019 PEPMASS=381.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 15-acetyl-5,15-diazahexacyclo[14.2.2.1<1,5>.0<8,16>.0<8,21>.0<9,14>]hen icosa-9,11,13-triene-17-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCCN4CCC5(c6ccccc6N(C(C)=O)C15CC2)C43 INCHI=InChI=1S/C23H28N2O3/c1-15(26)25-18-7-4-3-6-16(18)22-11-13-24-12-5-8-21(20(22)24)9-10-23(22,25)17(14-21)19(27)28-2/h3-4,6-7,17,20H,5,8-14H2,1-2H3 INCHIAUX=GWYVXPNMQFBXRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116019 SCANS=13585 55.018261 322668.0 55.054619 32085.0 56.049911 403209.0 58.065552 1916866.0 63.17041 23049.0 66.746193 23839.0 67.054543 113914.0 68.049896 36816.0 69.070091 53919.0 70.065453 1030167.0 72.076538 27703.0 72.081001 166535.0 74.524979 24858.0 79.054573 305215.0 80.049828 52412.0 81.070038 182366.0 82.065262 180513.0 84.080948 689721.0 87.044159 1923801.0 91.054131 205778.0 93.069817 157039.0 94.065002 171090.0 95.085251 132574.0 96.08075 3048828.0 97.088753 42666.0 98.096313 343928.0 100.075394 43469.0 105.069702 245765.0 106.065102 179855.0 107.085083 106166.0 108.080673 366722.0 109.088013 48451.0 109.100967 29097.0 110.096283 1630110.0 112.11171 139126.0 117.069931 37458.0 118.064796 166378.0 119.085327 211741.0 120.080521 472826.0 121.08812 31178.0 122.059708 35925.0 122.096184 988888.0 124.075699 63653.0 124.111923 2683840.0 129.069077 54312.0 130.064941 1340479.0 130.076294 43982.0 131.085297 53307.0 132.080551 356225.0 133.064316 26359.0 134.096191 387238.0 136.075821 46948.0 136.111862 809569.0 136.122421 41478.0 138.09108 35120.0 138.128494 42358.0 142.064636 217359.0 144.080643 996789.0 145.101303 96946.0 146.059341 113368.0 146.095901 119056.0 147.08046 38614.0 148.075165 140286.0 148.111816 324719.0 150.091293 235102.0 150.127319 121869.0 152.106812 57982.0 154.064743 282851.0 156.08049 2113937.0 157.088074 43652.0 158.096405 483057.0 160.074905 57092.0 160.111603 38887.0 162.091324 252855.0 162.128067 42511.0 164.106094 96476.0 167.072906 113185.0 168.080688 1007662.0 169.087524 59862.0 170.060516 287825.0 170.096161 736412.0 172.075455 365468.0 174.091629 201281.0 176.106415 164659.0 180.080444 837533.0 180.099197 48104.0 181.088318 178851.0 182.059952 44343.0 182.078766 32349.0 182.096542 967953.0 182.116394 106274.0 183.10408 169774.0 184.075073 166040.0 184.112152 338245.0 184.131622 48421.0 186.090912 103167.0 186.127258 104379.0 188.07048 176638.0 188.104538 28897.0 193.087601 54629.0 194.096085 1281132.0 194.116318 67157.0 195.10437 150446.0 196.076538 406141.0 196.111923 1125339.0 196.131577 46757.0 197.106995 7676099.0 198.091339 428542.0 198.127792 103488.0 202.085922 1001366.0 205.088348 33407.0 206.096146 387124.0 207.104034 303448.0 208.111816 1841626.0 208.132339 128802.0 209.103928 182489.0 210.094101 246019.0 210.128998 649384.0 211.123856 35798.0 212.106659 129734.0 212.142807 33658.0 214.08638 284126.0 214.121643 36431.0 215.092789 34015.0 216.102219 47021.0 218.095749 103982.0 219.103973 53873.0 220.111755 510893.0 221.119461 176717.0 222.090179 96571.0 222.12767 1427532.0 223.099747 52198.0 223.121872 995400.0 224.106445 269210.0 224.129242 1674838.0 225.138184 17002146.0 225.820541 27586.0 226.123352 47415.0 227.093903 34713.0 228.100311 231351.0 231.104218 28569.0 232.111282 130395.0 233.119354 47369.0 234.091476 101218.0 234.127258 1281768.0 235.098343 35381.0 235.121399 57723.0 236.106659 457012.0 236.142746 2003632.0 237.13736 482504.0 238.088821 39036.0 238.121475 169289.0 238.146164 44282.0 239.117371 1431220.0 246.127213 216378.0 247.133652 34512.0 248.106812 109553.0 248.142502 261900.0 249.138321 99178.0 250.122513 448553.0 250.15831 305650.0 251.122742 55089.0 251.153656 1774556.0 252.137695 111169.0 252.163071 57793.0 253.109512 29377.0 253.16893 932202.0 254.117264 51191.0 256.133362 91138.0 260.144073 92150.0 261.13797 142701.0 262.122009 294500.0 262.158142 582861.0 263.155243 56672.0 264.137421 619980.0 265.133118 124513.0 265.168243 189978.0 266.11554 30342.0 266.141022 323229.0 267.148651 1748543.0 268.131226 427364.0 272.143005 48764.0 276.137573 109860.0 277.133728 42279.0 277.166901 50778.0 278.150665 194412.0 279.148621 1502206.0 279.184845 2677447.0 282.148224 218178.0 284.164429 50682.0 289.169525 356931.0 290.152802 388553.0 291.147308 43183.0 293.163605 457043.0 294.147552 391729.0 295.143524 30820.0 295.180817 41494.0 296.162994 382999.0 305.165436 45224.0 306.170349 43398.0 307.179596 4327575.0 308.164429 126535.0 309.16037 224646.0 310.169434 62515.0 311.174561 957044.0 321.157867 324530.0 321.195709 871792.0 322.177155 116355.0 331.178802 44990.0 338.199341 55989.0 339.20575 1944547.0 349.189758 3445532.0 353.182709 132594.0 379.205627 28260.0 379.297546 48175.0 380.207062 31060.0 381.216248 100200864.0 383.149933 67229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116020 PEPMASS=380.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 15-acetyl-5,15-diazahexacyclo[14.2.2.1<1,5>.0<8,16>.0<8,21>.0<9,14>]hen icosa-9,11,13-triene-17-carboxylate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCCN4CCC5(c6ccccc6N(C(C)=O)C15CC2)C43 INCHI=InChI=1S/C23H28N2O3/c1-15(26)25-18-7-4-3-6-16(18)22-11-13-24-12-5-8-21(20(22)24)9-10-23(22,25)17(14-21)19(27)28-2/h3-4,6-7,17,20H,5,8-14H2,1-2H3 INCHIAUX=GWYVXPNMQFBXRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116020 SCANS=13586 54.84409 2741.0 58.065201 3256.0 71.450104 3155.0 73.930344 2633.0 74.820793 2470.0 97.084587 2979.0 107.570808 2756.0 110.096077 10615.0 118.637627 2914.0 120.080582 3852.0 122.096024 16856.0 123.099663 4639.0 130.063904 2986.0 132.080276 3123.0 133.088013 2738.0 134.096115 4423.0 135.09935 3919.0 136.111435 3249.0 144.08046 3735.0 147.099518 3104.0 156.08049 11649.0 157.083847 12578.0 157.487289 2679.0 195.100266 2665.0 196.075256 6623.0 197.078796 15911.0 209.115845 5416.0 224.126953 5108.0 235.129837 11260.0 249.136322 3445.0 250.141861 15262.0 251.124435 3576.0 251.154449 16142.0 252.157104 35897.0 261.144043 3087.0 263.153625 18441.0 264.157257 67593.0 277.136261 9188.0 277.169098 25158.0 278.135986 20289.0 278.171783 113756.0 288.160248 4351.0 289.140198 4130.0 292.150513 3095.0 293.164154 11503.0 294.166687 22532.0 305.16391 97415.0 306.167297 702034.0 320.183014 23835.0 338.193665 18471.0 347.174622 33451.0 348.177887 716622.0 380.203949 1315955.0 381.216492 33109.0 652.937622 2942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116021 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piperine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116021 SCANS=13587 53.00251 4612.0 53.456841 2876.0 54.408661 2833.0 55.01836 3653.0 55.054989 3195.0 55.686352 2959.0 56.677059 2820.0 63.676731 2558.0 65.038857 3017.0 66.562492 4217.0 67.05455 7346.0 69.034012 3147.0 69.070221 365072.0 70.065376 16420.0 79.054573 31957.0 81.057411 5919.0 84.075653 4485.0 84.081017 117649.0 86.091187 4268.0 86.096611 98727.0 91.054291 5831.0 92.389374 3929.0 94.064629 3443.0 95.049004 3909.0 103.054153 35104.0 105.033653 5634.0 109.052818 4069.0 112.075623 194154.0 114.091316 4288.0 115.054176 1150578.0 117.069603 65623.0 122.096153 6422.0 131.049164 19113.0 134.095886 15283.0 135.043945 1101413.0 143.049088 956455.0 145.064606 25732.0 150.091934 24636.0 151.098969 90523.0 155.060516 7195.0 157.064468 5406.0 157.100769 6612.0 159.043961 215424.0 161.059525 32216.0 171.043854 727725.0 173.059525 264429.0 173.072937 4190.0 178.999237 3286.0 185.09584 16815.0 189.053772 21579.0 201.054398 2648775.0 212.203613 3791.0 286.14328 2449277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116022 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piperine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116022 SCANS=13588 50.34985 3648.0 53.002548 4895.0 55.01825 8982.0 55.914822 3904.0 56.049992 8032.0 63.023861 4349.0 67.054573 26423.0 69.033798 6429.0 69.070221 885046.0 70.065514 31430.0 77.038849 8381.0 79.05439 76495.0 81.057442 22321.0 83.048958 4868.0 84.080917 297868.0 86.096558 266496.0 91.054283 21261.0 94.065399 6386.0 96.044411 5321.0 98.096443 4054.0 103.054039 91801.0 104.263283 4628.0 105.033699 28553.0 109.05249 7730.0 112.038437 4330.0 112.075592 463382.0 114.091248 7013.0 115.054153 3045370.0 117.069687 146765.0 117.079117 5640.0 119.049408 3995.0 122.096024 29153.0 127.053726 15016.0 129.069626 6399.0 131.049469 43595.0 134.096237 48378.0 135.043945 2758362.0 136.112122 5238.0 143.049072 2514750.0 145.064499 72104.0 150.091599 67646.0 151.099106 262049.0 155.059753 17457.0 157.064316 17545.0 157.100632 27217.0 159.043991 550291.0 161.059448 73324.0 171.043884 1897552.0 173.05954 710269.0 175.075241 5909.0 184.075424 24818.0 185.060608 4267.0 185.095627 36190.0 189.054352 52574.0 201.054428 6768034.0 203.069336 7668.0 215.105881 21980.0 218.117325 17810.0 232.13414 4657.0 252.944016 8972.0 258.146545 8014.0 262.928436 16207.0 280.936371 6347.0 286.143311 6330100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116023 PEPMASS=308.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piperine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116023 SCANS=13589 52.713161 2473.0 55.805061 2713.0 59.497341 2789.0 66.462227 2764.0 68.932922 2546.0 92.361847 4260.0 110.187424 2788.0 111.460403 2617.0 120.526466 2900.0 136.184845 2926.0 180.779648 2887.0 306.731476 5867.0 308.125183 5469929.0 309.526489 6001.0 326.135468 63775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116024 PEPMASS=308.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piperine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1 INCHI=InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ INCHIAUX=MXXWOMGUGJBKIW-YPCIICBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116024 SCANS=13590 51.337212 1963.0 82.408234 2811.0 84.673111 2374.0 92.385353 2162.0 116.116631 2465.0 118.667877 2804.0 213.365356 3314.0 252.973373 2404.0 308.125061 1833831.0 326.135498 26956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116025 PEPMASS=399.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,5-dimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}ethyl) acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)c1 INCHI=InChI=1S/C22H26N2O5/c1-15(25)23-9-11-29-20-8-4-6-16-7-5-10-24(21(16)20)22(26)17-12-18(27-2)14-19(13-17)28-3/h4,6,8,12-14H,5,7,9-11H2,1-3H3,(H,23,25) INCHIAUX=MUPCHCGPVBPYFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116025 SCANS=13591 50.01553 4811.0 53.039261 5296.0 55.018341 5532.0 61.863251 4222.0 65.039093 19599.0 66.046806 31976.0 67.054283 4147.0 68.026077 64160.0 68.997543 7967.0 69.03389 6911.0 77.038803 37155.0 79.018143 73225.0 79.054543 178303.0 81.033783 29912.0 81.070099 42952.0 83.049294 20088.0 85.854782 5229.0 86.060226 9517434.0 86.26667 4895.0 91.054588 4928.0 92.025749 78189.0 93.033417 17522.0 94.041367 107972.0 95.049301 73167.0 96.020607 15939.0 98.036751 4265.0 103.054382 17043.0 105.033524 25082.0 105.04467 27375.0 107.012787 85390.0 107.04924 45394.0 109.064774 243817.0 111.043747 15206.0 120.044411 4714.0 120.08078 9130.0 122.03614 1666305.0 125.059593 317594.0 130.064774 6615.0 131.049057 70700.0 131.085632 5804.0 132.080841 5307.0 133.052155 21789.0 134.059601 8468.0 135.055206 105988.0 137.059692 112415.0 146.059906 9170.0 146.09697 8505.0 147.067719 19711.0 148.075516 848101.0 149.083679 5227.0 155.070145 3443106.0 157.98378 5188.0 159.079895 8179.0 160.075638 5664.0 165.054535 4715995.0 174.091202 17655.0 176.106857 2054335.0 178.085602 47270.0 202.404251 4683.0 208.096802 80867.0 217.133255 114273.0 233.126831 16071.0 314.137848 1217392.0 357.179779 36771.0 381.180847 5966.0 399.190796 221552.0 399.249023 8397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116026 PEPMASS=421.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,5-dimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}ethyl) acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)c1 INCHI=InChI=1S/C22H26N2O5/c1-15(25)23-9-11-29-20-8-4-6-16-7-5-10-24(21(16)20)22(26)17-12-18(27-2)14-19(13-17)28-3/h4,6,8,12-14H,5,7,9-11H2,1-3H3,(H,23,25) INCHIAUX=MUPCHCGPVBPYFC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116026 SCANS=13592 53.777569 2931.0 86.054657 4149.0 86.060257 110430.0 104.292488 3528.0 158.535461 3532.0 170.057449 261707.0 198.053024 6587.0 220.661682 3451.0 256.118347 12016.0 268.096985 11548.0 282.039093 3018.0 296.127594 210896.0 307.116699 4210.0 309.134094 3668.0 322.14325 12919.0 335.112671 13364.0 336.120331 99702.0 337.371704 3469.0 381.179504 16611.0 418.943237 5540.0 421.172729 5422204.0 423.421387 5249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116027 PEPMASS=389.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}(1-methylpyrazol-5-yl)carboxa mide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1ccnn1C INCHI=InChI=1S/C23H24N4O2/c1-16-19(10-12-24-23(28)22-11-13-25-27(22)2)20-14-18(8-9-21(20)26-16)29-15-17-6-4-3-5-7-17/h3-9,11,13-14,26H,10,12,15H2,1-2H3,(H,24,28) INCHIAUX=VVHKAOSBXNEURJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116027 SCANS=13593 60.565269 21197.0 63.02319 27109.0 65.035133 51408.0 65.039009 1491260.0 66.774437 27197.0 72.390266 23764.0 76.46814 25170.0 82.986504 25845.0 83.060516 475462.0 90.046463 25977.0 91.054367 45359984.0 91.708794 24806.0 95.060379 118785.0 103.054153 400105.0 104.332336 25983.0 105.069817 104857.0 109.039642 2280662.0 112.92244 21091.0 115.054291 370747.0 117.069817 2874725.0 118.065773 24868.0 120.080078 30177.0 122.060478 36320.0 123.054939 108224.0 126.065941 186744.0 127.051262 25597.0 129.069366 156260.0 129.933395 22513.0 130.065338 113590.0 131.048691 32066.0 131.072845 157089.0 131.084717 37095.0 131.22464 25588.0 132.080597 133684.0 133.051971 30389.0 133.06459 31278.0 134.748352 25322.0 138.066101 173134.0 141.069641 126235.0 143.072464 91895.0 144.057846 181131.0 144.080658 390045.0 145.064957 386770.0 145.088425 689597.0 146.060074 882110.0 146.096115 396858.0 147.067825 106644.0 148.075638 174473.0 150.066177 119426.0 152.081802 1572941.0 154.064941 158267.0 155.060135 48482.0 156.068069 44969.0 156.080643 256859.0 157.088287 53707.0 158.060425 98951.0 158.096497 226129.0 159.067703 1098538.0 159.080017 67738.0 160.075562 6510181.0 161.083008 95852.0 162.091904 174475.0 168.080887 33837.0 169.064728 215643.0 170.060226 104528.0 171.068024 253513.0 172.075562 3617756.0 173.083435 16945938.0 173.106827 673475.0 174.091232 7020519.0 182.059769 321426.0 184.062881 570553.0 184.079727 34277.0 186.091187 3615456.0 188.09288 88715.0 199.086304 686142.0 206.095184 28323.0 209.541901 38622.0 209.56044 37830.0 217.097107 238637.0 220.074051 32167.0 221.120316 32586.0 229.09819 24964.0 231.102234 36206.0 234.090607 233978.0 236.142853 121741.0 238.120697 43569.0 242.128098 30665.0 248.105896 253320.0 249.11438 670181.0 250.121185 33452.0 251.126587 45226.0 263.131744 31161.0 264.13797 29748490.0 268.108826 32662.0 297.134033 189892.0 298.141388 251266.0 307.143707 147769.0 311.149719 309852.0 354.160278 28387.0 371.186554 46157.0 372.16983 366427.0 389.196472 10352421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116028 PEPMASS=411.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}(1-methylpyrazol-5-yl)carboxa mide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1ccnn1C INCHI=InChI=1S/C23H24N4O2/c1-16-19(10-12-24-23(28)22-11-13-25-27(22)2)20-14-18(8-9-21(20)26-16)29-15-17-6-4-3-5-7-17/h3-9,11,13-14,26H,10,12,15H2,1-2H3,(H,24,28) INCHIAUX=VVHKAOSBXNEURJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116028 SCANS=13594 55.289761 4047.0 67.14447 3624.0 82.434273 4211.0 89.313843 4019.0 182.057419 147584.0 312.940613 4289.0 320.123932 3453696.0 361.148468 15901.0 409.023621 6522.0 411.178619 7682854.0 413.347565 8240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116029 PEPMASS=387.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}(1-methylpyrazol-5-yl)carboxa mide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1ccnn1C INCHI=InChI=1S/C23H24N4O2/c1-16-19(10-12-24-23(28)22-11-13-25-27(22)2)20-14-18(8-9-21(20)26-16)29-15-17-6-4-3-5-7-17/h3-9,11,13-14,26H,10,12,15H2,1-2H3,(H,24,28) INCHIAUX=VVHKAOSBXNEURJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116029 SCANS=13595 52.464191 2621.0 72.732361 2534.0 81.045822 5524.0 83.412567 2709.0 87.66613 2691.0 92.995903 4202.0 102.772102 2773.0 117.034927 4925.0 124.051559 61131.0 144.045578 165576.0 145.054153 28714.0 150.067276 10598.0 154.993103 5906.0 158.061264 635219.0 159.068863 63760.0 161.048233 16214.0 162.05571 4030.0 167.930359 3189.0 169.049606 102496.0 171.069412 34962.0 172.041 2576.0 173.048309 83076.0 174.056183 21614.0 188.035492 45773.0 190.051392 13391.0 191.059052 12787.0 192.988876 2923.0 201.485138 2630.0 216.989548 10897.0 254.986008 4777.0 262.124695 15546.0 282.982544 12575.0 296.128052 1936729.0 318.984314 2968.0 341.20401 2986.0 366.981354 11245.0 386.980377 17046.0 387.182373 143640.0 388.515839 2862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116030 PEPMASS=433.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}(1-methylpyrazol-5-yl)carboxa mide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1ccnn1C INCHI=InChI=1S/C23H24N4O2/c1-16-19(10-12-24-23(28)22-11-13-25-27(22)2)20-14-18(8-9-21(20)26-16)29-15-17-6-4-3-5-7-17/h3-9,11,13-14,26H,10,12,15H2,1-2H3,(H,24,28) INCHIAUX=VVHKAOSBXNEURJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116030 SCANS=13596 73.98082 2815.0 92.414482 3583.0 92.879158 2718.0 98.196564 2445.0 104.329178 2600.0 121.898354 2364.0 124.051697 4967.0 124.919853 2743.0 144.0457 10806.0 158.033722 4051.0 158.061188 35260.0 169.04895 4312.0 169.065216 2736.0 173.048599 4592.0 174.958542 2426.0 210.515167 3005.0 210.533768 2951.0 278.985748 4579.0 293.08252 2986.0 296.127747 156059.0 306.984161 2923.0 328.983032 3836.0 330.558838 2263.0 387.130646 4321.0 387.182953 81427.0 432.989014 12390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116031 PEPMASS=195.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methoxy-4-propoxybenzaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C=O)cc1OC INCHI=InChI=1S/C11H14O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7-8H,3,6H2,1-2H3 INCHIAUX=YUWQIFGCZPFOAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116031 SCANS=13597 53.000019 3282.0 53.00259 5158.0 56.133339 2908.0 57.07045 4567.0 63.208061 2959.0 65.039017 1827150.0 67.054703 4139.0 68.791931 3151.0 71.94059 6571.0 71.952332 17015.0 79.05442 7271.0 82.392647 3723.0 92.370049 3762.0 93.033638 2306555.0 95.048973 4715.0 97.007721 3841.0 97.064949 22793.0 107.04882 23646.0 109.028267 2904.0 110.03624 364552.0 110.742393 4246.0 111.04406 3428158.0 112.967247 6238.0 118.427292 3331.0 120.421173 3454.0 125.059723 2747332.0 134.060013 244901.0 135.063004 5072.0 138.065964 6932.0 151.530594 3319.0 153.054581 2645922.0 157.011093 5977.0 166.99527 4514.0 167.107132 27395.0 185.005768 6458.0 195.101624 734819.0 213.432022 4025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116032 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-13-3-2-4-14-16(13)12(18)9-15(20-14)10-5-7-11(17)8-6-10/h2-9,17H,1H3 INCHIAUX=SOXQLRMCWAKIPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116032 SCANS=13598 65.349907 7528.0 65.353371 4560.0 68.997414 5514.0 76.755783 4443.0 79.054573 4986.0 91.054024 8809.0 95.04908 17678.0 108.020302 232233.0 118.041069 172604.0 119.049004 184310.0 121.028236 177098.0 121.200859 4338.0 123.044006 14813.0 133.064682 7513.0 136.015335 446431.0 137.023087 503637.0 145.028076 77532.0 151.038498 97271.0 154.025742 636260.0 169.049957 69704.0 169.064484 10459.0 170.072693 15929.0 197.059174 28830.0 198.067841 19456.0 226.061951 1265675.0 236.044952 8264.0 237.054108 427358.0 239.067215 6380.0 253.049042 1707082.0 254.056732 14684301.0 255.106689 9893.0 268.038483 7120.0 269.080109 12758226.0 270.224304 10039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116033 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-13-3-2-4-14-16(13)12(18)9-15(20-14)10-5-7-11(17)8-6-10/h2-9,17H,1H3 INCHIAUX=SOXQLRMCWAKIPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116033 SCANS=13599 51.1381 2747.0 52.111629 2853.0 52.47118 2920.0 72.674179 2928.0 82.412537 3032.0 83.1567 2818.0 91.018837 61947.0 93.574753 3340.0 96.087471 3202.0 104.299377 2624.0 109.048737 2599.0 117.03463 1698766.0 132.021683 59404.0 135.008789 333622.0 135.017746 6461.0 136.230545 3637.0 147.045334 55177.0 153.018768 6679.0 157.993164 3387.0 164.011414 6009.0 195.045166 22476.0 196.052597 12506.0 209.591476 5708.0 211.040741 3382.0 223.040131 70302.0 224.048172 51672.0 235.040268 21008.0 244.475769 3144.0 251.035294 1869079.0 252.042999 677267.0 267.066528 2083574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116034 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-13-3-2-4-14-16(13)12(18)9-15(20-14)10-5-7-11(17)8-6-10/h2-9,17H,1H3 INCHIAUX=SOXQLRMCWAKIPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116034 SCANS=13600 80.300949 3132.0 82.404007 2432.0 98.072853 2216.0 174.475998 2472.0 206.08342 5928.0 207.090439 10375.0 215.586594 2918.0 218.452301 2200.0 219.091034 16285.0 235.086044 13277.0 247.087219 2526.0 263.082153 25125.0 276.037445 10310.0 277.736542 2583.0 291.062103 2066226.0 309.072906 11305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116035 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-13-3-2-4-14-16(13)12(18)9-15(20-14)10-5-7-11(17)8-6-10/h2-9,17H,1H3 INCHIAUX=SOXQLRMCWAKIPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116035 SCANS=13601 52.106209 2527.0 54.33374 2702.0 68.826767 2291.0 76.031052 2545.0 91.472488 2427.0 104.301468 3201.0 105.57515 2625.0 117.034721 2944.0 166.182617 2504.0 176.929871 4784.0 194.940125 3217.0 251.035553 3061.0 267.066437 11256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116036 PEPMASS=283.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-ethoxyphenyl)methylene]benzo[b]thiophen-3-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=C1Sc2ccccc2C1=O INCHI=InChI=1S/C17H14O2S/c1-2-19-14-9-5-3-7-12(14)11-16-17(18)13-8-4-6-10-15(13)20-16/h3-11H,2H2,1H3/b16-11+ INCHIAUX=ZEQBDTYXHOFFAL-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116036 SCANS=13602 51.023449 2950.0 53.03907 28928.0 55.01836 3253.0 55.054691 3001.0 58.995628 4171.0 61.50473 2472.0 62.833279 3344.0 65.058128 2458.0 67.054771 2605.0 67.212547 2483.0 69.070648 9298.0 71.55175 2481.0 77.038849 3525.0 79.054581 158321.0 81.070267 3426.0 88.337639 2397.0 91.054367 83957.0 93.07003 4546.0 95.04924 18407.0 95.085709 3827.0 103.054314 36105.0 105.069946 131013.0 107.049202 1268978.0 109.011009 24720.0 115.054398 61832.0 116.062141 45176.0 117.07032 20188.0 118.041344 11657.0 118.632492 2927.0 119.049507 22694.0 119.085541 39289.0 121.010483 10744.0 121.028412 23730.0 121.064827 29185.0 128.062057 60926.0 129.07048 3170.0 131.049057 17601.0 132.05751 22103.0 133.064774 42556.0 134.007843 4822.0 134.01857 95300.0 135.026047 17440.0 135.043854 14912.0 136.185883 2893.0 137.005569 65115.0 144.055878 3216.0 145.065109 19122.0 147.026794 19820.0 147.080475 148017.0 149.00589 26286.0 149.041946 247106.0 149.059616 105646.0 149.072891 4626.0 157.064346 6670.0 161.042038 190116.0 163.02153 21917.0 165.036942 52328.0 165.068924 22364.0 174.067886 10418.0 177.036926 858726.0 178.077393 4219.0 184.034103 4913.0 189.036819 16253.0 190.045151 22610.0 194.073105 22993.0 197.039566 3200.0 207.080399 3667.0 208.034515 4541.0 208.883972 4698.0 209.042175 26722.0 215.916794 2804.0 221.041397 5921.0 222.049194 14876.0 222.102448 5000.0 222.338165 3104.0 226.044067 3333.0 227.0522 44308.0 230.030533 3101.0 232.086868 3317.0 235.075409 3170.0 237.036499 57176.0 237.071106 4923.0 250.044403 40563.0 250.098846 18083.0 253.032043 4016.0 255.047882 39193.0 255.076569 5104.0 265.06781 39496.0 283.078186 371724.0 283.222931 13419.0 283.262634 13254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116037 PEPMASS=305.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-ethoxyphenyl)methylene]benzo[b]thiophen-3-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=C1Sc2ccccc2C1=O INCHI=InChI=1S/C17H14O2S/c1-2-19-14-9-5-3-7-12(14)11-16-17(18)13-8-4-6-10-15(13)20-16/h3-11H,2H2,1H3/b16-11+ INCHIAUX=ZEQBDTYXHOFFAL-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116037 SCANS=13603 50.462021 2180.0 54.539108 2156.0 59.234299 1961.0 59.241161 2316.0 62.499889 2456.0 73.945221 2547.0 75.487442 2182.0 79.247887 2069.0 82.389236 2703.0 87.123871 2094.0 88.782433 2121.0 92.367188 3366.0 93.137917 2423.0 104.273697 3501.0 115.311989 2684.0 124.141724 2264.0 132.691833 2291.0 139.010757 2167.0 237.038025 5545.0 277.02829 13611.0 305.06015 571943.0 305.15448 29495.0 305.206757 5672.0 305.24353 50278.0 305.304443 3927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116038 PEPMASS=325.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-ethoxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C20H20O4/c1-5-23-17-7-6-14(10-19(17)22-4)18-11-16(21)15-9-12(2)8-13(3)20(15)24-18/h6-11H,5H2,1-4H3 INCHIAUX=VZHYCZQYZCBGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116038 SCANS=13604 58.245419 74916.0 68.997566 123731.0 72.017036 76709.0 72.545448 73513.0 75.778618 66674.0 79.054253 83118.0 80.831734 72184.0 91.054283 87467.0 92.365723 87814.0 93.069862 81574.0 97.842934 65595.0 100.350014 68323.0 102.48877 74335.0 104.273148 87107.0 105.033127 103319.0 105.069557 308153.0 106.077347 312308.0 107.048698 164924.0 110.351677 77124.0 117.487778 74751.0 121.064598 474215.0 122.072517 163927.0 128.924896 74103.0 133.064636 786794.0 142.077332 115765.0 142.775558 80259.0 143.085709 169316.0 148.052261 139007.0 149.059464 2871275.0 151.039688 108899.0 156.092606 114567.0 157.09996 75814.0 165.070862 96211.0 166.061951 123510.0 166.077057 97015.0 167.069473 136047.0 169.101532 72934.0 171.080124 86970.0 174.067871 454175.0 175.038498 411623.0 178.077469 70583.0 181.102188 122335.0 183.080292 350261.0 184.08786 104786.0 185.095505 157400.0 193.101669 94747.0 197.095428 113285.0 208.087967 119003.0 209.095688 526359.0 211.076202 630759.0 223.07724 83550.0 225.090958 823530.0 226.098343 585761.0 233.095734 139805.0 235.075806 105735.0 237.090347 437955.0 238.098328 4004035.0 239.069717 155133.0 239.106995 126732.0 249.09021 861437.0 250.100174 300588.0 251.106827 165065.0 252.114182 69790.0 253.085373 1410691.0 254.093155 43864736.0 264.112762 550344.0 265.085632 1390373.0 266.092957 569130.0 267.100861 10028545.0 269.11673 1357314.0 279.101196 406015.0 280.072174 100281.0 280.106537 137342.0 281.08017 3512226.0 282.088013 104470248.0 291.10083 367222.0 293.081726 1955481.0 293.116699 463229.0 295.095825 78053288.0 296.103668 505357.0 297.111328 42642428.0 309.110962 2489010.0 310.119232 385740.0 311.089996 533784.0 325.142548 144367328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116039 PEPMASS=323.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-ethoxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C20H20O4/c1-5-23-17-7-6-14(10-19(17)22-4)18-11-16(21)15-9-12(2)8-13(3)20(15)24-18/h6-11H,5H2,1-4H3 INCHIAUX=VZHYCZQYZCBGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116039 SCANS=13605 60.538391 2808.0 63.023571 4054.0 65.002808 16117.0 65.11367 2173.0 67.531754 2258.0 68.997711 12042.0 81.876251 2497.0 83.013634 3476.0 84.226372 2543.0 104.288528 2280.0 107.013489 4953.0 108.022018 4321.0 109.029373 3413.0 109.065689 24082.0 130.789581 2334.0 131.086426 4211.0 133.029541 2949.0 133.066025 56863.0 135.009003 9236.0 136.016647 42760.0 137.83461 2559.0 145.065887 9990.0 146.959625 2824.0 147.081589 3886.0 148.017365 4221.0 150.938736 2786.0 151.076355 25030.0 161.024734 16785.0 162.162811 2377.0 163.003326 9429.0 164.011627 12990.0 169.066315 4006.0 171.045303 40236.0 173.059998 3458.0 174.956299 3521.0 175.076233 10966.0 176.011795 27339.0 176.047318 3074.0 177.018982 5100.0 183.081223 3263.0 189.019211 4765.0 191.070923 5689.0 203.034515 2422.0 210.068649 2543.0 213.209686 2975.0 217.53656 2353.0 219.066589 33840.0 229.749222 2480.0 235.076508 3347.0 237.129547 9071.0 240.077316 2958.0 245.080505 3018.0 252.076752 2882.0 253.124924 5414.0 254.906296 15055.0 267.066254 3654.0 279.067169 5539.0 279.139954 8881.0 281.119202 17408.0 295.135468 4908.0 323.128784 523275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116040 PEPMASS=325.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-ethoxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C20H20O4/c1-5-23-17-7-6-14(10-19(17)22-4)18-11-16(21)15-9-12(2)8-13(3)20(15)24-18/h6-11H,5H2,1-4H3 INCHIAUX=VZHYCZQYZCBGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116040 SCANS=13606 51.02359 3022.0 55.018372 157088.0 59.049591 16986.0 60.393631 2966.0 65.03907 41283.0 68.993301 4484.0 68.997467 104733.0 69.034012 19755.0 69.070053 3222.0 79.018158 28691.0 79.054466 7931.0 81.033897 32977.0 91.054443 2950841.0 92.997276 21029.0 97.028572 42645.0 99.007729 28287.0 103.054199 137996.0 105.033386 13904.0 105.069847 29657.0 107.049316 6222.0 109.02784 7099.0 115.054451 7586.0 117.070229 3246.0 121.028687 5502.0 123.007523 62682.0 129.069687 25996.0 131.049194 577892.0 137.023453 88058.0 141.018295 371460.0 141.070007 39031.0 147.007568 4467.0 152.062195 35141.0 153.06987 119734.0 155.033844 36273.0 155.049255 46988.0 155.085724 35580.0 157.064911 4100.0 157.956985 3467.0 163.039459 14744.0 165.018341 2564973.0 166.076736 4294.0 167.034149 7656.0 167.085785 83208.0 169.06456 42654.0 172.925461 3400.0 173.060623 5290.0 176.06279 4842.0 177.069794 22980.0 178.07756 7521.0 179.03392 14744.0 179.049377 7102.0 179.085312 5394.0 181.064758 173240.0 183.028854 1887018.0 185.059494 26327.0 191.034027 22967.0 194.85997 3356.0 195.080688 89253.0 197.059891 129605.0 205.009644 3581.0 205.064224 19646.0 209.05986 146273.0 211.009567 5781.0 213.091049 14331.0 218.723038 3379.0 221.08017 34631.0 223.052612 5478.0 223.075256 105783.0 227.070358 104723.0 233.058212 7350.0 241.08519 14813.0 251.042923 6223.0 251.070236 125352.0 269.080597 2151908.0 282.085968 5052.0 325.142975 3432710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116041 PEPMASS=347.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-ethoxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C20H20O4/c1-5-23-17-7-6-14(10-19(17)22-4)18-11-16(21)15-9-12(2)8-13(3)20(15)24-18/h6-11H,5H2,1-4H3 INCHIAUX=VZHYCZQYZCBGSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116041 SCANS=13607 92.374283 2432.0 107.958794 2675.0 129.750687 2563.0 347.080963 2866.0 347.124969 66838.0 347.220276 33127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116042 PEPMASS=325.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1C(O)=NCCc1c(C)[nH]c2c(C)ccc(F)c12 INCHI=InChI=1S/C20H21FN2O/c1-12-6-4-5-7-15(12)20(24)22-11-10-16-14(3)23-19-13(2)8-9-17(21)18(16)19/h4-9,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=KLKVIRYNRVVEGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116042 SCANS=13608 65.039017 123657.0 66.752777 3213.0 67.054672 48975.0 73.963287 4747.0 77.460693 2960.0 78.046806 14425.0 88.671227 3215.0 91.054428 1268133.0 93.070091 13740.0 95.049171 14244.0 106.041344 148547.0 107.049072 37222.0 109.064857 225533.0 118.669289 3527.0 119.04921 5175235.0 124.051903 163571.0 127.774384 3944.0 128.0625 5132.0 136.075897 21664.0 143.085587 5379.0 148.055084 9825.0 149.063568 24761.0 149.07666 34823.0 155.073868 7905.0 160.056732 3646.0 162.072098 24121.0 162.091553 159132.0 162.106216 6651.0 163.078918 4447.0 163.092072 13197.0 164.087677 13643.0 170.096649 37660.0 173.076202 15729.0 174.071533 47176.0 175.079163 865135.0 176.08757 5303.0 178.15686 3265.0 185.423248 3388.0 188.087082 4068.0 189.094421 16591.0 190.10257 3412218.0 198.629684 3672.0 233.609863 3430.0 296.509216 3182.0 325.170807 324738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116043 PEPMASS=347.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1C(O)=NCCc1c(C)[nH]c2c(C)ccc(F)c12 INCHI=InChI=1S/C20H21FN2O/c1-12-6-4-5-7-15(12)20(24)22-11-10-16-14(3)23-19-13(2)8-9-17(21)18(16)19/h4-9,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=KLKVIRYNRVVEGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116043 SCANS=13609 57.935169 2768.0 60.5439 2404.0 75.204567 2946.0 80.948067 9663.0 92.388557 2913.0 142.317062 3624.0 158.096634 9935.0 259.559021 2871.0 327.781097 2680.0 347.15274 2207818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116044 PEPMASS=363.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-bis[(4-methoxyphenyl)methylene]-4-ethylcyclohexan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CC(=Cc2ccc(OC)cc2)C(=O)C(=Cc2ccc(OC)cc2)C1 INCHI=InChI=1S/C24H26O3/c1-4-17-13-20(15-18-5-9-22(26-2)10-6-18)24(25)21(14-17)16-19-7-11-23(27-3)12-8-19/h5-12,15-17H,4,13-14H2,1-3H3/b20-15+,21-16+ INCHIAUX=QBBXWGXXNFIASD-YJKAXRSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116044 SCANS=13610 50.015591 110114.0 51.023449 73494.0 53.039009 152978.0 55.01823 252057.0 55.054661 127192.0 57.033981 125239.0 58.219761 61091.0 65.038887 759291.0 66.487984 62244.0 67.05452 536786.0 69.033752 356098.0 69.070221 350360.0 71.7901 59613.0 74.22905 63236.0 77.03875 260078.0 78.04644 878974.0 79.054359 1673748.0 81.033562 127051.0 81.070152 806596.0 81.840363 58051.0 83.048843 88476.0 90.976578 101214.0 91.05426 42473084.0 93.069817 2132628.0 94.041153 727655.0 95.04921 607224.0 95.085564 130660.0 99.598396 72906.0 103.054092 1000747.0 104.061783 548540.0 104.296623 88000.0 105.033241 113733.0 105.044724 108053.0 105.069847 1871226.0 106.040962 539981.0 107.048988 5742910.0 108.056732 413668.0 109.056137 69447.0 109.064667 2517960.0 115.054031 5213111.0 116.061638 647634.0 117.069687 5567597.0 118.040787 72214.0 119.049118 1386903.0 119.085403 6139989.0 120.057404 116038.0 121.064613 106637216.0 121.408913 95517.0 125.05899 80065.0 128.061661 1134249.0 129.069733 1773738.0 131.049042 1046821.0 132.056702 5787283.0 133.06456 1076637.0 135.043808 2742653.0 135.080124 4482205.0 137.059357 2020966.0 141.06955 452506.0 142.077896 132296.0 143.049072 164294.0 143.086548 125175.0 144.056641 2886253.0 145.064621 2455819.0 145.076431 316782.0 146.07222 1477653.0 147.080185 56825768.0 148.208923 69107.0 149.058365 97676.0 149.095642 289453.0 152.062378 124056.0 153.069412 493144.0 154.077301 374149.0 155.060867 89574.0 155.085068 565115.0 156.056473 122104.0 157.064621 445060.0 158.072327 2439856.0 159.080154 7344566.0 160.051514 3763882.0 160.087662 739527.0 161.059479 443097.0 161.0961 355506.0 165.069824 546817.0 166.077408 275884.0 167.085327 650552.0 169.064224 428323.0 169.101151 91244.0 170.072525 1434421.0 171.080093 9352614.0 172.087799 1454175.0 173.059509 793640.0 173.096115 1222217.0 174.067719 151947.0 175.074875 3070786.0 175.110992 1501247.0 179.085022 387661.0 180.092087 89113.0 181.064651 488830.0 181.09967 140286.0 182.071976 305327.0 183.079819 1162091.0 184.087967 1060486.0 185.095734 3095277.0 186.104248 722900.0 187.074966 656645.0 187.111679 552731.0 193.10144 125351.0 194.07196 272182.0 195.080002 901898.0 196.088654 600619.0 197.095871 805923.0 198.065704 103714.0 198.102905 1271159.0 199.075211 153212.0 199.111069 877403.0 200.081818 241837.0 201.091492 92712.0 201.126816 647163.0 202.075775 97870.0 207.07869 127653.0 208.087799 589904.0 209.096252 517149.0 211.075714 385793.0 211.11142 330766.0 211.776047 86854.0 212.082718 297326.0 212.119339 1707321.0 213.091003 1372683.0 213.126297 791358.0 215.084991 104561.0 221.094711 99189.0 222.103348 406107.0 223.11026 155477.0 225.088776 151268.0 226.098389 154069.0 227.106155 676936.0 227.142563 2760011.0 229.122742 139834.0 232.087784 319309.0 233.096802 141679.0 234.104584 155184.0 237.091431 85773.0 237.125687 149145.0 241.097366 150731.0 241.122513 322648.0 245.09523 553517.0 246.104828 226950.0 247.110199 125929.0 250.098007 289527.0 251.1064 96044.0 253.101318 103003.0 255.138718 583500.0 257.095093 97910.0 258.104095 284655.0 259.111237 269255.0 260.080963 133680.0 261.091278 423072.0 262.097473 86920.0 264.111572 111538.0 265.12207 371999.0 269.096161 167286.0 271.110779 449517.0 272.120117 116614.0 273.126953 257244.0 274.098358 451316.0 275.105804 1025184.0 276.115387 158752.0 277.123535 93975.0 283.111603 120118.0 284.116669 105318.0 285.12677 308406.0 287.105072 111824.0 288.114319 390929.0 289.119141 492803.0 299.142578 286593.0 301.121704 544416.0 301.156036 92568.0 302.127716 123410.0 313.157898 770239.0 314.164673 124919.0 315.136902 377020.0 316.14325 163726.0 319.171753 79656.0 330.159027 138855.0 331.167175 269462.0 335.198639 123398.0 345.183685 1152288.0 348.171906 339383.0 363.194427 138538320.0 370.528229 92020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116045 PEPMASS=385.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-bis[(4-methoxyphenyl)methylene]-4-ethylcyclohexan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CC(=Cc2ccc(OC)cc2)C(=O)C(=Cc2ccc(OC)cc2)C1 INCHI=InChI=1S/C24H26O3/c1-4-17-13-20(15-18-5-9-22(26-2)10-6-18)24(25)21(14-17)16-19-7-11-23(27-3)12-8-19/h5-12,15-17H,4,13-14H2,1-3H3/b20-15+,21-16+ INCHIAUX=QBBXWGXXNFIASD-YJKAXRSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116045 SCANS=13611 53.771599 17064.0 64.451492 16764.0 64.559937 17853.0 102.992126 19118.0 105.660423 17452.0 136.222824 19270.0 311.81665 19763.0 370.155029 29533.0 385.176605 35971212.0 400.728943 19267.0 403.188782 69071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116046 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116046 SCANS=13612 51.023651 4730.0 55.054611 8413.0 57.034 5089.0 57.07016 29633.0 58.029171 66380.0 60.565472 3356.0 65.039131 24626.0 66.046631 34663.0 67.054543 92955.0 69.005241 3331.0 69.03373 4945.0 69.070183 294394.0 70.065376 3691.0 71.049332 3557.0 71.085876 16498.0 72.05056 3493.0 72.081062 16401.0 77.038712 4622.0 79.054352 160789.0 80.103683 3893.0 81.070038 178963.0 83.049248 8652.0 83.08564 39131.0 83.822533 3586.0 84.080688 32016.0 86.060143 16760.0 91.05423 121793.0 93.069748 108157.0 94.041237 366989.0 94.888283 3787.0 95.049004 16191.0 95.085472 62037.0 97.064774 79626.0 98.060219 4299.0 98.096527 8576.0 100.075729 47562.0 100.08284 4966.0 104.271843 5239.0 105.03334 20585.0 105.069649 51894.0 107.048889 62125.0 107.085403 144372.0 109.064697 67731.0 109.100937 116271.0 111.080399 21192.0 111.116364 18187.0 112.075813 5028.0 114.091347 73350.0 122.036049 1324942.0 123.116852 22738.0 126.091499 57161.0 133.101059 118036.0 135.043732 19363.0 135.116714 193666.0 137.05957 18222888.0 138.127579 18956.0 147.116409 30773.0 151.111664 63935.0 153.127213 154617.0 165.127106 21805.0 170.153748 426040.0 182.153595 563733.0 220.591827 5383.0 220.615799 5772.0 306.205658 408259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116047 PEPMASS=306.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116047 SCANS=13613 51.023659 2813.0 53.038792 2953.0 54.007511 3619.0 55.054562 5092.0 57.07021 4775.0 58.029282 23629.0 62.925171 3166.0 65.03907 6558.0 66.046753 7272.0 67.054482 29799.0 69.070183 105907.0 79.054337 53528.0 81.070038 63474.0 83.085579 17549.0 84.080788 7356.0 86.059891 5636.0 91.054199 47216.0 93.069847 37881.0 94.041351 115153.0 95.0494 4313.0 95.085327 20051.0 97.065033 23322.0 98.096931 3547.0 100.075546 13878.0 103.780258 2829.0 105.033653 2960.0 105.069603 18425.0 107.048866 17818.0 107.08567 43398.0 109.064941 23043.0 109.101112 42761.0 111.080254 4333.0 111.116859 4692.0 114.091148 26866.0 122.036087 426863.0 126.090874 17064.0 133.101028 45757.0 135.044296 3251.0 135.116608 64885.0 136.646164 5399.0 137.059616 6537014.0 137.475616 4900.0 138.127899 4340.0 147.116013 4622.0 151.111511 20836.0 153.12735 54917.0 170.153763 138559.0 178.394089 4486.0 182.153671 200993.0 306.205688 148349.0 325.931915 3402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116048 PEPMASS=328.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116048 SCANS=13614 54.61755 2840.0 66.098557 2384.0 66.737938 2552.0 68.525772 2291.0 92.374046 3420.0 98.984039 38321.0 109.266373 2542.0 263.903564 4194.0 328.187683 4125357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116049 PEPMASS=328.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116049 SCANS=13615 63.31329 2113.0 64.550346 2316.0 72.89418 2409.0 89.056763 2362.0 98.98407 14465.0 136.201355 3372.0 172.54422 2416.0 263.907074 2928.0 328.187775 2324475.0 345.780884 2645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116050 PEPMASS=304.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116050 SCANS=13616 56.34343 2283.0 58.029449 90045.0 60.53891 2505.0 73.955963 2018.0 77.280838 2270.0 92.380928 2125.0 108.046089 2344.0 118.966568 2436.0 120.915321 2257.0 124.040154 4243.0 134.060913 3096.0 135.045227 9307.0 146.961395 29337.0 152.035522 10605.0 168.13945 271717.0 174.955902 26250.0 212.129883 9597.0 286.182281 2756.0 303.846924 9471.0 304.154785 24952.0 304.191986 12491.0 304.910889 2617.0 320.717438 2561.0 433.743225 2298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116051 PEPMASS=304.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116051 SCANS=13617 51.51387 1912.0 58.029259 46074.0 60.538528 2324.0 65.587013 2182.0 66.742889 2084.0 104.285088 2640.0 107.042084 2226.0 137.505783 2318.0 146.960724 10976.0 152.035095 3665.0 168.139297 139542.0 172.976913 2442.0 174.955322 10785.0 190.471069 2017.0 212.128815 3218.0 304.153534 9622.0 304.189728 2878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116052 PEPMASS=340.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116052 SCANS=13618 53.555439 2568.0 53.652649 2173.0 57.906879 2075.0 58.809311 2222.0 70.237617 2366.0 73.956482 2105.0 77.494759 2448.0 86.892776 2158.0 92.806313 2221.0 98.075539 2316.0 118.651031 2531.0 118.659691 2492.0 243.87915 8112.0 261.889893 11739.0 287.967621 2204.0 315.754181 2296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116053 PEPMASS=340.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Capsaicin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)CCCCC=CC(C)C)ccc1O INCHI=InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116053 SCANS=13619 60.017471 1904.0 63.905941 2062.0 109.407913 2223.0 115.208641 2090.0 141.308731 2938.0 157.967682 2669.0 185.193619 2379.0 209.70694 2295.0 209.724426 2981.0 224.353592 2449.0 241.863022 2908.0 243.880539 14538.0 245.896698 2812.0 261.890564 19651.0 289.885529 4947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116054 PEPMASS=254.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+ INCHIAUX=WEMJCDDYUBVWRB-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116054 SCANS=13620 53.03923 3508.0 53.285351 2877.0 56.65786 3374.0 60.534302 3600.0 64.934753 3376.0 68.757401 3280.0 69.371742 3274.0 71.815018 3052.0 71.89949 2882.0 72.13987 3086.0 77.03923 14117.0 82.386887 4012.0 87.480003 3632.0 91.054291 4935.0 92.049522 57215.0 93.057457 56197.0 95.049156 4912.0 102.046463 7091.0 103.054237 1609238.0 105.069862 81267.0 109.052116 26623.0 118.638107 3495.0 120.061607 3121.0 121.064484 5661.0 122.060043 331550.0 124.075752 1058255.0 131.049179 6040928.0 144.080963 14033.0 150.055252 34805.0 158.060059 4454.0 165.937729 6529.0 176.070663 67177.0 212.10675 78003.0 212.306808 2865.0 221.082733 3993.0 236.107285 15626.0 254.117355 3578921.0 300.434235 3304.0 312.382965 3327.0 326.958923 3396.0 355.359589 3052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116055 PEPMASS=276.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+ INCHIAUX=WEMJCDDYUBVWRB-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116055 SCANS=13621 53.71524 1824.0 56.96534 3282.0 58.9608 12196.0 64.285843 2018.0 65.77919 1914.0 73.847977 2448.0 79.021622 3659.0 86.265427 2338.0 92.249786 2213.0 99.987213 5046.0 118.638687 2827.0 136.371597 2482.0 172.955261 2409.0 211.987076 3325.0 229.993729 3367.0 235.122269 9840.0 237.074112 3058.0 239.093277 2207.0 276.099274 404677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116056 PEPMASS=252.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+ INCHIAUX=WEMJCDDYUBVWRB-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116056 SCANS=13622 66.741753 2613.0 79.468536 2184.0 105.870453 2609.0 106.029869 5333.0 107.037567 29693.0 108.158943 2283.0 110.911041 2406.0 115.961617 2390.0 122.568817 2266.0 134.024857 363106.0 136.206467 2416.0 157.758667 2210.0 193.231323 2430.0 196.076721 13344.0 236.071747 39651.0 237.07962 329123.0 252.10318 219699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116057 PEPMASS=288.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-(4-methoxyphenyl)-3-phenylprop-2-enamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-8-14(9-11-15)17-16(18)12-7-13-5-3-2-4-6-13/h2-12H,1H3,(H,17,18)/b12-7+ INCHIAUX=WEMJCDDYUBVWRB-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116057 SCANS=13623 59.578499 1920.0 66.744186 2290.0 69.848099 2017.0 84.990303 4082.0 92.379608 2737.0 118.116669 2482.0 157.972168 2223.0 177.320129 2355.0 212.920258 2652.0 241.987457 2884.0 267.987946 2833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116058 PEPMASS=367.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(3-methylbutoxy)phenyl]methylene}-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCCC(C)C)cc1)O2 INCHI=InChI=1S/C22H22O5/c1-14(2)10-11-26-17-7-4-15(5-8-17)12-20-21(23)18-13-16(22(24)25-3)6-9-19(18)27-20/h4-9,12-14H,10-11H2,1-3H3/b20-12- INCHIAUX=HRGWIQOFWJGDFP-NDENLUEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116058 SCANS=13624 53.002682 57257.0 55.018318 135539.0 65.039093 340371.0 66.738052 32718.0 67.054581 40754.0 68.997566 35023.0 71.085899 240700.0 79.054466 163279.0 81.033768 31504.0 81.418747 26445.0 85.392464 26550.0 89.038712 202817.0 91.054367 3758843.0 93.033669 39591.0 95.04895 48313.0 103.017799 33381.0 103.054329 380796.0 104.277573 24829.0 105.033577 164849.0 105.069817 134472.0 107.048973 311820.0 111.044273 40317.0 115.054337 113805.0 118.041077 427412.0 119.012688 454167.0 119.049179 2761212.0 120.020851 117140.0 121.028374 1192650.0 123.044327 32952.0 128.062225 41978.0 129.069916 152908.0 130.07196 30879.0 131.049484 301014.0 132.057816 31772.0 133.028442 227271.0 134.036606 113394.0 135.04393 460180.0 136.015594 780570.0 138.031158 42143.0 141.069901 430847.0 142.078827 26741.0 145.028351 1913584.0 147.00705 56629.0 147.044174 121273.0 151.038925 1277312.0 151.052567 45177.0 152.062485 130667.0 153.069733 683409.0 154.077438 533726.0 154.871674 26194.0 155.085587 124700.0 157.064987 223261.0 159.043701 65501.0 161.0233 227520.0 163.039078 406801.0 165.018341 994799.0 165.069702 1018917.0 166.078278 400228.0 167.085739 222044.0 168.056564 166359.0 169.049271 38763.0 169.064392 103433.0 169.101379 246227.0 177.054031 49592.0 177.06987 51691.0 178.077698 1300315.0 179.033813 14245178.0 179.084885 1774091.0 181.064651 2686362.0 182.072495 3578123.0 183.080109 56471.0 184.052597 47107.0 185.059372 157384.0 185.381958 34851.0 189.054184 50773.0 191.033859 994282.0 191.049026 36328.0 192.056808 717831.0 193.064697 180129.0 194.072845 396828.0 195.04541 41839.0 195.080292 198324.0 196.052292 32512.0 196.087387 28583.0 197.043671 145401.0 197.060837 180935.0 197.095901 1263275.0 199.039215 38507.0 199.075592 157162.0 203.031921 32014.0 206.073059 40220.0 207.080521 135486.0 208.051849 54493.0 209.059555 3143502.0 210.067398 4705236.0 211.076141 130684.0 213.054962 269843.0 219.044266 398358.0 220.051636 198163.0 221.059387 652100.0 223.039703 65830.0 223.074982 347355.0 225.053894 54701.0 225.090622 404280.0 226.062759 65367.0 227.070877 180949.0 235.075912 296298.0 236.046936 120114.0 237.054337 4595880.0 238.061966 647303.0 239.070908 34323.0 241.050385 60689.0 241.08548 1045702.0 247.042465 37830.0 249.055145 146318.0 251.069992 9683324.0 252.04126 529121.0 253.086136 319445.0 254.057388 316870.0 255.064117 268748.0 265.049316 2231880.0 266.055542 29282.0 269.046448 67618.0 269.053131 63201.0 269.080444 3562441.0 279.06485 4846956.0 280.070465 113343.0 281.044342 136562.0 282.051208 106639.0 283.058197 48774.0 295.060852 61404.0 296.063751 261512.0 297.075409 32855190.0 308.062256 43003.0 308.141052 55339.0 339.851776 34031.0 367.153564 40445352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116059 PEPMASS=366.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(3-methylbutoxy)phenyl]methylene}-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCCC(C)C)cc1)O2 INCHI=InChI=1S/C22H22O5/c1-14(2)10-11-26-17-7-4-15(5-8-17)12-20-21(23)18-13-16(22(24)25-3)6-9-19(18)27-20/h4-9,12-14H,10-11H2,1-3H3/b20-12- INCHIAUX=HRGWIQOFWJGDFP-NDENLUEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116059 SCANS=13625 51.940239 2838.0 53.43235 2344.0 61.490879 2209.0 67.580338 2400.0 71.085808 11813.0 73.416313 2202.0 118.04129 35192.0 121.028343 2638.0 151.039688 2500.0 165.018433 28709.0 176.181412 2560.0 179.0345 25244.0 190.965591 2903.0 192.544601 2459.0 196.036041 6292.0 200.744461 2291.0 209.057968 2996.0 228.639725 2624.0 237.054688 49146.0 265.049377 120998.0 267.064758 3184.0 268.072388 22119.0 270.05188 42245.0 279.064911 292051.0 295.059845 794268.0 296.067688 472577.0 296.097015 8711.0 297.075531 2880.0 366.147125 246533.0 484.572449 2677.0 505.505127 3196.0 601.594543 3073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116060 PEPMASS=251.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-chloroindol-3-yl)ethyl]propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NCCc1c[nH]c2ccc(Cl)cc12 INCHI=InChI=1S/C13H15ClN2O/c1-2-13(17)15-6-5-9-8-16-12-4-3-10(14)7-11(9)12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17) INCHIAUX=ORWWIGSFLHONFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116060 SCANS=13626 55.99519 2942.0 56.05946 2800.0 57.03389 74439.0 59.049519 4433.0 66.749947 3735.0 67.611633 2825.0 74.060272 118406.0 84.959747 18386.0 98.983978 18305.0 100.075607 27708.0 113.30867 3533.0 115.053802 24557.0 116.061897 6468.0 117.057068 6833.0 118.065102 3809.0 118.665558 3398.0 131.072891 4195.0 131.938293 3848.0 142.064713 27303.0 143.072723 2705202.0 151.030258 11536.0 152.02597 6533.0 157.989105 3494.0 166.041122 33423.0 177.034653 12937.0 178.041458 6340340.0 178.658447 4936.0 180.038803 3593.0 181.088318 33621.0 192.055984 3249.0 195.067917 406046.0 201.033478 4239.0 204.956955 6139.0 206.072876 4113.0 214.337784 3188.0 216.056808 18344.0 234.067612 169727.0 251.093918 536469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116061 PEPMASS=249.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-chloroindol-3-yl)ethyl]propanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NCCc1c[nH]c2ccc(Cl)cc12 INCHI=InChI=1S/C13H15ClN2O/c1-2-13(17)15-6-5-9-8-16-12-4-3-10(14)7-11(9)12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17) INCHIAUX=ORWWIGSFLHONFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116061 SCANS=13627 68.995361 5630.0 72.045097 1384045.0 73.965073 2808.0 78.999786 4410.0 112.985512 256247.0 116.995689 3906.0 118.992401 18761.0 150.011429 19124.0 154.973465 10577.0 163.019669 10924.0 164.027176 38485.0 168.988846 5662.0 176.027817 4305.0 180.973206 3508.0 182.987732 4008.0 186.761871 2780.0 193.053696 19355.0 195.009155 42447.0 228.990082 3557.0 231.068954 3112.0 249.079956 1518380.0 308.45871 2695.0 387.86554 2472.0 450.08136 2538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116062 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-chloroindol-3-yl)ethyl]propanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NCCc1c[nH]c2ccc(Cl)cc12 INCHI=InChI=1S/C13H15ClN2O/c1-2-13(17)15-6-5-9-8-16-12-4-3-10(14)7-11(9)12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17) INCHIAUX=ORWWIGSFLHONFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116062 SCANS=13628 54.036419 1969.0 56.451721 2032.0 63.24099 2459.0 94.820763 2215.0 101.949852 2513.0 147.53949 2480.0 165.188278 2698.0 230.028061 2649.0 273.075775 1045629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116063 PEPMASS=295.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-chloroindol-3-yl)ethyl]propanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)=NCCc1c[nH]c2ccc(Cl)cc12 INCHI=InChI=1S/C13H15ClN2O/c1-2-13(17)15-6-5-9-8-16-12-4-3-10(14)7-11(9)12/h3-4,7-8,16H,2,5-6H2,1H3,(H,15,17) INCHIAUX=ORWWIGSFLHONFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116063 SCANS=13629 56.22184 1846.0 66.806557 2567.0 66.945168 2217.0 67.738297 2092.0 68.99543 5391.0 72.040672 4025.0 72.045181 88483.0 73.969177 2962.0 92.995506 4654.0 104.309158 2756.0 108.843033 2193.0 109.951538 2527.0 116.99601 2659.0 127.146553 2164.0 130.983826 2709.0 136.237091 2873.0 136.932083 2975.0 158.978577 2644.0 164.927185 3881.0 175.257141 2720.0 182.986984 3124.0 210.980774 2616.0 230.985931 66040.0 249.079895 150463.0 250.994217 2640.0 254.985992 32483.0 274.992432 9436.0 281.491119 2373.0 294.980225 20134.0 335.559265 2368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116064 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavonol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3 INCHIAUX=IIBBFGMVMNZMGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116064 SCANS=13630 55.018559 11614.0 57.811989 6636.0 60.53347 6932.0 63.047489 6952.0 65.039093 60251.0 68.997711 41124.0 81.034088 14025.0 89.039284 40887.0 93.415253 7406.0 96.580322 6311.0 105.070717 10655.0 107.049042 13444.0 109.028389 48218.0 110.036278 11007.0 111.044289 34609.0 113.915337 7600.0 116.025787 9945.0 118.041473 42637.0 118.643723 9994.0 121.039749 8226.0 127.03923 9597.0 133.064835 137654.0 135.04422 33944.0 137.023315 626841.0 143.316544 7229.0 152.061752 7896.0 153.069977 27373.0 154.025894 13277.0 157.064865 128720.0 158.072632 285817.0 159.044205 103248.0 165.069885 34394.0 169.064026 10427.0 170.072876 39928.0 171.080414 11629.0 181.064621 60772.0 182.072632 63483.0 185.0961 37711.0 194.07341 23162.0 195.080338 31610.0 197.059631 28362.0 198.066574 70305.0 210.066879 30599.0 213.09079 79775.0 225.054001 34604.0 226.062302 14195579.0 237.055939 23717.0 239.068451 24171.0 241.085114 83817.0 254.057068 3016540.0 267.065338 7648.0 269.080444 21139320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116065 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavonol CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3 INCHIAUX=IIBBFGMVMNZMGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116065 SCANS=13631 61.505268 2578.0 68.542542 2045.0 82.386864 3243.0 82.696327 2361.0 90.134941 2453.0 97.088966 2160.0 120.279503 2297.0 121.659554 2055.0 134.584229 2414.0 153.838242 1908.0 176.419464 2408.0 202.681137 2518.0 291.062286 287821.0 291.158142 9804.0 309.072357 14041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116066 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavonol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3 INCHIAUX=IIBBFGMVMNZMGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116066 SCANS=13632 50.46928 3273.0 57.632641 2624.0 59.405159 3191.0 62.32901 3569.0 69.034233 44457.0 79.018784 5011.0 82.400841 2976.0 95.014023 14968.0 97.029243 24604.0 97.055061 2895.0 104.286942 3827.0 104.589577 2913.0 107.014053 17546.0 108.021347 5858.0 116.02655 22480.0 116.589989 2816.0 117.034599 372000.0 118.658989 3003.0 123.008797 12324.0 125.024193 26852.0 129.602905 2810.0 131.050415 51697.0 132.021454 23310.0 135.00882 17119.0 145.029251 3745.0 157.065216 9740.0 158.036987 4855.0 160.016937 11925.0 167.05014 27642.0 168.058304 5049.0 170.037521 4831.0 171.045197 7228.0 180.058243 334432.0 182.038071 27161.0 183.045288 14017.0 195.045334 343811.0 196.053177 253411.0 197.06076 6023.0 198.032883 4134.0 199.040024 12037.0 207.045532 60287.0 208.053162 861496.0 210.032913 33882.0 210.0923 3107.0 211.040375 103437.0 213.056046 14135.0 214.47818 3334.0 223.040329 499966.0 223.077087 134573.0 224.04805 642536.0 227.034988 13183.0 228.042496 5095.0 229.086746 37414.0 235.039917 50209.0 238.063019 6376.0 239.03595 7366.0 239.071091 25414.0 241.050308 3740.0 250.027023 33561.0 251.035217 1290610.0 252.043015 1584660.0 265.051636 4385.0 266.059113 19246.0 267.066528 3909741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116067 PEPMASS=360.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](2,3,4-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2ccc(C)c(C)c2)c(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-15(12-14(13)2)26-11-10-21-20(22)16-8-9-17(23-3)19(25-5)18(16)24-4/h6-9,12H,10-11H2,1-5H3,(H,21,22) INCHIAUX=AOMUTWOYXCRENY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116067 SCANS=13633 53.03891 4807.0 61.19656 3283.0 61.54306 2982.0 65.038933 5484.0 66.74102 3680.0 78.046722 6991.0 79.054489 13282.0 80.025757 15167.0 93.033577 35606.0 94.040443 2983.0 95.049156 6525.0 103.053917 15254.0 105.033653 4416.0 106.041039 25075.0 106.077026 3222.0 107.048698 5395.0 109.028351 7381.0 109.064491 6619.0 121.028297 14103.0 122.036133 19814.0 123.043793 74709.0 131.072937 3648.0 133.052124 3664.0 134.03627 28206.0 134.060287 3603.0 135.043945 24811.0 136.210175 3138.0 137.023178 7619.0 137.059158 21852.0 139.038864 93317.0 139.074966 18428.0 140.026001 579926.0 143.048904 7184.0 144.056564 7005.0 146.096008 15566.0 147.043762 48023.0 149.023483 6453.0 150.030685 4325.0 151.038712 277069.0 152.046555 120612.0 152.060318 4233.0 154.026276 6390.0 154.040375 4701.0 161.05954 14037.0 162.030945 74985.0 162.054718 17272.0 164.070374 3022.0 165.01767 13588.0 167.033691 371773.0 167.068558 24531.0 171.027298 4933.0 171.043793 143248.0 176.070557 3529.0 177.078369 15004.0 179.033615 12323.0 179.057281 47049.0 179.067902 7476.0 180.021606 19227.0 180.041306 270604.0 182.036789 26658.0 189.054306 32315.0 192.065247 69094.0 192.101212 4360.0 194.081055 128190.0 194.099625 6272.0 195.065002 4799181.0 198.051987 41101.0 203.069946 307985.0 205.074127 4985.0 207.065414 12873.0 208.059967 75809.0 215.477493 3208.0 222.075882 21014.0 223.08255 21482.0 234.842911 2947.0 238.10704 190080.0 305.33783 3316.0 310.063019 11818.0 328.072418 20321.0 342.088776 21351.0 360.098999 199973.0 360.179962 285783.0 484.22879 3362.0 682.70929 3458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116068 PEPMASS=382.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](2,3,4-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2ccc(C)c(C)c2)c(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-15(12-14(13)2)26-11-10-21-20(22)16-8-9-17(23-3)19(25-5)18(16)24-4/h6-9,12H,10-11H2,1-5H3,(H,21,22) INCHIAUX=AOMUTWOYXCRENY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116068 SCANS=13634 63.59523 2598.0 70.828163 2683.0 86.593491 2346.0 89.989227 2735.0 137.059387 17552.0 150.580399 2484.0 179.057037 3268.0 201.01619 3489.0 209.276031 6398.0 238.107269 10366.0 260.089233 14854.0 367.13974 10121.0 382.161835 2904523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116069 PEPMASS=271.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-2-11-3-6-13(7-4-11)20-10-16(19)14-8-5-12(17)9-15(14)18/h3-9,17-18H,2,10H2,1H3 INCHIAUX=RHBSLIMVGWKFQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116069 SCANS=13635 50.94854 2554.0 53.483292 2366.0 55.088791 2337.0 60.64312 2784.0 65.039284 20265.0 66.75721 2817.0 67.018517 18478.0 69.034126 2562.0 77.039352 4406.0 79.018547 5895.0 82.413979 2527.0 83.013557 6210.0 91.018883 33100.0 93.034462 94220.0 95.050278 18938.0 104.309441 2957.0 105.034622 5080.0 108.021858 20521.0 108.990517 3930.0 109.029427 112551.0 121.029503 1160563.0 121.065727 87463.0 122.037292 1044948.0 123.04525 34792.0 126.031258 2971.0 135.008728 112786.0 136.237137 2608.0 139.040024 2540.0 140.257721 2567.0 142.99231 4467.0 148.016663 24146.0 149.009918 4724.0 149.024338 391742.0 150.032196 979200.0 153.019257 40668.0 154.992554 4334.0 161.060638 40906.0 165.019516 29943.0 182.021576 10804.0 187.206177 2884.0 200.724487 3451.0 204.989594 17667.0 229.086197 5311.0 249.545914 3446.0 270.983002 31638.0 271.097748 1486609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116070 PEPMASS=273.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-2-11-3-6-13(7-4-11)20-10-16(19)14-8-5-12(17)9-15(14)18/h3-9,17-18H,2,10H2,1H3 INCHIAUX=RHBSLIMVGWKFQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116070 SCANS=13636 51.02346 2911.0 53.039009 34002.0 55.018509 12123.0 63.262241 3027.0 65.038933 28641.0 67.054588 110567.0 68.997383 10096.0 77.03891 3908.0 78.046738 3370.0 79.054451 189138.0 81.033752 13195.0 87.796257 3087.0 91.054253 41189.0 93.033623 5671.0 93.070137 5057.0 93.707336 3012.0 94.041542 4906.0 95.049156 503429.0 98.670227 2710.0 103.054077 52527.0 105.033432 5101.0 105.044144 3614.0 105.069809 75175.0 106.04129 3258.0 107.04895 86088.0 107.085487 81209.0 109.064598 6004.0 111.043961 13870.0 115.054207 6398.0 117.069946 28851.0 121.028259 3818.0 121.064789 3885.0 122.072678 6188.0 123.043922 2138271.0 123.079803 59620.0 131.085571 3760.0 133.028152 51826.0 133.075729 47812.0 134.024414 6801.0 134.036118 263587.0 135.080292 433075.0 136.213242 2757.0 137.023193 545593.0 138.026642 3716.0 145.0634 3945.0 149.023331 12152.0 151.038803 960640.0 152.046478 44904.0 153.069839 5018.0 161.059296 3756.0 163.075195 35942.0 171.080231 4414.0 181.065155 4861.0 197.059631 12271.0 198.067612 16493.0 199.075211 13522.0 212.083069 5603.0 213.551697 3910.0 226.062973 18573.0 227.10614 103914.0 255.100967 156771.0 273.111542 126250.0 273.165771 5824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116071 PEPMASS=543.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethan-1-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-2-11-3-6-13(7-4-11)20-10-16(19)14-8-5-12(17)9-15(14)18/h3-9,17-18H,2,10H2,1H3 INCHIAUX=RHBSLIMVGWKFQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116071 SCANS=13637 55.274879 2597.0 55.361179 2516.0 74.158783 2996.0 77.026154 2742.0 82.414589 3012.0 92.391548 3001.0 98.730263 2771.0 106.301537 2624.0 121.02951 29722.0 121.065933 3178.0 122.037216 18724.0 129.48642 2443.0 149.024246 5268.0 150.032272 21768.0 155.114059 2560.0 185.437317 2919.0 209.433685 2630.0 212.146057 3658.0 222.820053 2451.0 271.098145 40874.0 320.439758 2982.0 479.996857 3189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116072 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-ethylphenoxy)ethan-1-one CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-2-11-3-6-13(7-4-11)20-10-16(19)14-8-5-12(17)9-15(14)18/h3-9,17-18H,2,10H2,1H3 INCHIAUX=RHBSLIMVGWKFQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116072 SCANS=13638 52.14365 2609.0 54.96357 2527.0 55.018391 5499.0 67.054779 4553.0 68.997368 49630.0 71.013107 5411.0 79.054459 22361.0 81.034271 3620.0 82.406441 3446.0 91.054283 31696.0 93.069901 5272.0 95.049438 4792.0 103.053909 21456.0 105.069763 51363.0 107.049019 59500.0 110.106583 2704.0 115.054062 52973.0 117.069687 221658.0 118.660469 3830.0 119.085243 33028.0 120.611427 2787.0 121.028313 36750.0 121.06514 6654.0 123.043823 104650.0 128.061996 11485.0 129.069611 25371.0 131.049133 13736.0 131.085297 55513.0 133.028229 37000.0 133.064713 37918.0 134.036041 44347.0 141.069839 12190.0 142.077835 3337.0 143.085159 35422.0 145.064545 77852.0 145.07637 4588.0 146.513321 3154.0 147.044159 16098.0 149.023117 180326.0 149.059906 12163.0 152.062119 14062.0 153.06955 80888.0 155.060989 4250.0 155.085754 5607.0 157.064377 40000.0 157.101288 10528.0 159.08046 12462.0 159.116638 15632.0 161.059433 111942.0 161.073975 5061.0 165.069473 15711.0 166.077377 23375.0 167.085541 3047.0 169.064743 17670.0 170.072662 39537.0 171.080032 101712.0 179.069672 5938.0 180.057526 11337.0 181.064545 84902.0 181.100769 30448.0 184.051529 5487.0 185.059174 43569.0 185.095993 17573.0 191.08522 5533.0 194.072235 31563.0 197.059372 200177.0 198.06723 247261.0 199.075073 237533.0 199.111343 21242.0 209.072662 6499.0 209.095337 74724.0 211.074982 29002.0 212.082489 96056.0 212.103683 4893.0 225.090378 17301.0 226.041321 3871.0 226.061996 196829.0 227.106232 1497021.0 240.078674 3849.0 255.101013 1425115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116073 PEPMASS=395.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 15-acetyl-5-methyl-5,15-diazahexacyclo[14.2.2.1<1,5>.0<8,16>.0<8,21>.0< 9,14>]henicosa-9,11,13-triene-17-carboxylate, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCC[N+]4(C)CCC5(c6ccccc6N(C(C)=O)C15CC2)C34 INCHI=InChI=1S/C24H31N2O3/c1-16(27)25-19-8-5-4-7-17(19)23-12-14-26(2)13-6-9-22(21(23)26)10-11-24(23,25)18(15-22)20(28)29-3/h4-5,7-8,18,21H,6,9-15H2,1-3H3/q+1 INCHIAUX=AVRZAJRDJDMMDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116073 SCANS=13639 51.932549 3363.0 56.049839 6036.0 58.065552 220336.0 67.054428 14711.0 69.070007 6739.0 70.06546 135030.0 72.08107 658677.0 79.054314 18107.0 81.069977 8324.0 82.065224 5813.0 84.080917 162144.0 86.096527 5834.0 87.04406 27533.0 91.054337 20609.0 93.069733 25991.0 94.065163 12877.0 95.072617 5916.0 95.085327 15022.0 96.080643 29349.0 97.088409 5058.0 98.096413 215782.0 100.617897 3889.0 105.069687 18993.0 106.06546 4291.0 107.085274 15780.0 108.080452 16026.0 109.088791 29636.0 110.096313 562349.0 112.075737 3791.0 112.112091 4451.0 113.557907 3663.0 114.091263 27217.0 114.197594 3932.0 118.065277 4604.0 119.085312 25013.0 120.080994 8765.0 122.096329 33347.0 123.104347 5811.0 124.111847 133325.0 125.119583 4383.0 126.127274 5938.0 130.065109 108054.0 131.085266 8074.0 132.080582 14639.0 133.100967 3725.0 134.096008 4485.0 136.112152 44569.0 138.090729 4501.0 138.127625 19366.0 142.06517 8440.0 144.080582 72313.0 148.111633 5906.0 150.127594 41402.0 152.142883 29929.0 154.06488 19634.0 156.080795 99741.0 157.900253 4429.0 158.096024 13654.0 162.091492 4332.0 162.12738 8615.0 164.143692 5451.0 167.07312 6713.0 168.080673 74694.0 168.097183 5525.0 169.088531 8312.0 170.059723 33404.0 170.096298 45829.0 172.075256 8407.0 174.091492 4706.0 180.080597 92401.0 181.088013 6240.0 182.096039 74223.0 182.114914 6029.0 183.103836 20420.0 184.075562 17342.0 184.112167 20557.0 186.091583 6450.0 188.07016 25231.0 193.089188 5734.0 194.061005 7311.0 194.096497 90755.0 194.11557 6266.0 195.103851 15046.0 196.075668 5715.0 196.112015 40792.0 198.090836 17303.0 198.148666 15907.0 200.070328 3502.0 202.085938 102433.0 206.09639 21851.0 207.103287 28578.0 208.077011 5488.0 208.111618 139421.0 208.133484 6518.0 208.901505 8323.0 209.119827 6143.0 210.092453 7699.0 210.127426 140392.0 210.147522 5273.0 211.121521 6715.0 214.086212 45114.0 216.102631 8025.0 217.090286 4320.0 218.096237 5361.0 219.103287 4150.0 220.111893 81633.0 221.119492 20023.0 222.090057 13855.0 222.127182 244654.0 224.105881 8910.0 224.145996 55415.0 226.085526 7289.0 228.101517 23118.0 234.08992 8238.0 234.12706 96691.0 234.152451 5227.0 236.106888 27280.0 236.142868 293271.0 237.138687 15585.0 238.085632 15874.0 238.146088 13743.0 239.153839 103090.0 240.100876 5140.0 246.125763 9200.0 246.150635 4758.0 248.111038 10620.0 248.143021 78204.0 250.123993 6398.0 250.158142 50745.0 251.15387 16330.0 253.107361 5947.0 254.116043 6998.0 262.122589 25950.0 262.158203 55516.0 263.154022 4274.0 264.136322 70736.0 264.163544 10753.0 265.168518 48890.0 266.141632 18705.0 267.184326 133366.0 268.13324 43486.0 276.138123 7771.0 278.153564 46000.0 279.14917 8649.0 279.183746 7154.0 280.130707 14925.0 281.164124 17277.0 282.150391 8865.0 283.851257 4950.0 290.15329 33197.0 291.150421 3820.0 292.163544 7562.0 293.164062 54415.0 293.200775 119235.0 294.146606 43351.0 296.163727 92508.0 303.183868 6134.0 305.165161 4459.0 307.143188 6594.0 307.179749 68780.0 308.1633 101906.0 309.158936 5200.0 309.19577 19100.0 310.178345 18102.0 319.216309 7235.0 321.195343 355073.0 322.181946 14908.0 323.174347 77697.0 325.146912 5436.0 325.190247 167868.0 335.172913 34611.0 335.211639 96913.0 337.189423 32173.0 347.177216 7458.0 352.216156 6312.0 353.221558 852907.0 363.205536 146644.0 365.190155 4524.0 367.201569 40770.0 379.200745 25037.0 393.20697 7903.0 395.232086 10698001.0 397.272888 9065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116074 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lappaconitine hydrobromide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19?,20-,22-,23?,24?,25-,26?,27-,29+,30-,31-,32-/m0/s1 INCHIAUX=NWBWCXBPKTTZNQ-SMTNTPFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116074 SCANS=13640 53.584789 5521.0 55.01828 58473.0 55.054649 28962.0 56.04995 88603.0 57.03392 9638.0 57.070259 7805.0 58.065559 544155.0 58.40155 4618.0 59.0495 58074.0 59.357922 5466.0 60.044731 27577.0 61.028721 5719.0 64.031914 5132.0 67.054588 172720.0 68.049789 24583.0 69.033867 13360.0 69.069801 7179.0 70.065407 32487.0 71.049469 534163.0 72.081017 119479.0 75.044319 537725.0 77.038841 9038.0 79.054413 254752.0 80.04953 12544.0 81.033638 95519.0 81.070122 121363.0 82.065208 59213.0 83.049316 77024.0 84.080917 550062.0 84.22776 5501.0 85.028618 62109.0 85.064911 99051.0 87.044296 55276.0 88.075813 230988.0 88.082031 7806.0 91.054283 586288.0 92.049507 143991.0 93.033524 35515.0 93.069878 131405.0 94.041397 5620.0 94.065247 41395.0 95.049187 127325.0 95.085693 7246.0 96.080917 52853.0 97.064636 95946.0 98.059883 8238.0 98.096382 67070.0 99.043839 9821.0 101.023033 7281.0 101.059647 137870.0 102.091797 6090.0 103.053947 71381.0 105.033142 7409.0 105.069809 312980.0 106.065163 9526.0 107.049072 127223.0 107.085533 13181.0 108.080566 155310.0 109.02816 73750.0 109.064613 130782.0 110.059723 5978.0 110.096222 54106.0 111.043854 108822.0 111.080254 9472.0 112.075401 8098.0 113.059624 111129.0 114.091278 30218.0 115.054031 156509.0 115.074783 10118.0 116.049759 40387.0 116.061668 47573.0 117.069763 373562.0 118.064743 6991.0 118.077782 7101.0 119.049316 65670.0 119.085419 121005.0 120.044273 1527181.0 121.027924 26428.0 121.064659 153932.0 121.088593 10872.0 121.100807 19797.0 122.096161 88056.0 123.0438 82418.0 123.08017 57730.0 124.075798 8351.0 125.059677 97941.0 126.091057 5710.0 127.075287 21298.0 128.061844 229109.0 129.069733 1125504.0 130.065048 21575.0 130.077621 38009.0 131.049255 50011.0 131.073822 20303.0 131.085403 629236.0 132.080627 23075.0 133.064529 47827.0 133.101334 46575.0 134.060318 6145.0 134.096298 83527.0 135.043945 24092.0 135.080444 67784.0 135.104095 7726.0 136.112137 34669.0 137.059677 128879.0 138.054718 36437.0 138.06636 8964.0 138.091385 8285.0 139.039154 25535.0 139.074921 24905.0 140.106781 8919.0 141.054733 33956.0 141.069733 349555.0 142.077454 174597.0 142.08905 7015.0 143.049515 8189.0 143.072083 27735.0 143.085266 319249.0 144.044388 344602.0 144.056396 25614.0 144.080414 52169.0 144.092865 11055.0 145.064957 97192.0 145.088364 73553.0 145.100998 92661.0 146.072617 20990.0 146.096176 107762.0 147.08017 90832.0 147.103851 32319.0 147.116379 9846.0 148.111816 107368.0 149.059494 30610.0 149.095947 26726.0 150.091003 9531.0 150.128632 10853.0 151.075287 51659.0 152.061508 47114.0 153.054367 58051.0 153.069702 203494.0 154.077316 113444.0 155.085297 628612.0 156.080048 18227.0 156.093155 83224.0 157.064926 76115.0 157.089279 22156.0 157.100998 590067.0 158.072128 36762.0 158.096237 131897.0 158.109894 8635.0 159.080322 170464.0 159.103607 36512.0 159.11673 154136.0 160.088043 12467.0 160.111755 104147.0 161.059875 65446.0 161.095901 304062.0 161.12001 21679.0 162.054764 3893622.0 163.075089 24827.0 163.112091 6197.0 165.05542 9961.0 165.069366 298928.0 166.077454 142171.0 167.070923 35561.0 167.085281 507364.0 168.057465 9678.0 168.079849 26440.0 168.09343 60297.0 169.065369 42803.0 169.089172 16877.0 169.101166 279319.0 170.071945 8612.0 170.096375 40247.0 171.080383 152535.0 171.103516 32206.0 171.117416 52478.0 172.088562 24424.0 172.111679 113319.0 173.095795 107753.0 173.119843 58580.0 174.091339 33208.0 174.127533 285423.0 174.144516 11928.0 175.075439 27150.0 175.112427 12908.0 175.135284 59893.0 176.070938 10336.0 176.106918 29406.0 176.143326 23454.0 177.070618 8868.0 177.09021 7873.0 178.077301 346252.0 178.122223 31060.0 179.085312 421397.0 180.078674 11604.0 180.093079 154174.0 181.065353 62962.0 181.087708 64832.0 181.100967 368483.0 182.072952 26895.0 182.095383 92480.0 183.063995 9937.0 183.080261 101658.0 183.103149 22877.0 183.118164 112387.0 184.08783 28278.0 184.111465 88512.0 185.095718 128056.0 185.1194 65224.0 186.127731 84055.0 187.075165 28515.0 187.111481 104089.0 187.132935 15916.0 188.084808 5801.0 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213.127197 27077.0 213.150772 117676.0 214.121597 26215.0 214.158905 35706.0 215.084915 38927.0 215.106644 22231.0 216.094116 58871.0 216.138123 10046.0 217.101196 106499.0 218.072083 26367.0 218.109833 39954.0 218.155609 6057.0 219.082703 58574.0 219.116806 717936.0 220.087006 42439.0 220.112122 39293.0 220.128113 5926.0 221.09639 182372.0 221.133865 161762.0 222.103241 73121.0 222.127609 116287.0 223.075027 8265.0 223.112549 150642.0 223.135574 28051.0 224.104889 9306.0 224.142776 93172.0 225.090195 26496.0 225.12706 97412.0 225.150681 22672.0 226.122803 35586.0 226.158615 20938.0 227.085114 8803.0 227.106827 59025.0 228.093338 32190.0 228.138702 25033.0 229.100845 139252.0 229.122192 13868.0 230.112457 6883.0 230.153183 11709.0 231.07962 41602.0 231.117477 62609.0 232.088425 117806.0 232.112396 23332.0 233.095993 44904.0 233.118973 24890.0 234.102478 33150.0 234.12764 75684.0 235.11113 124246.0 235.135361 46274.0 236.117645 62847.0 236.143204 136266.0 237.09024 17917.0 237.126663 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28681.0 269.151764 40265.0 270.152191 10562.0 270.184662 44640.0 274.158661 76714.0 276.139191 7958.0 277.145477 19708.0 278.153748 30613.0 279.137299 136735.0 280.133881 21808.0 280.168701 114813.0 281.149963 7895.0 282.150208 15683.0 282.183868 29096.0 283.166718 7330.0 284.163971 29269.0 286.177094 7071.0 290.14975 10276.0 292.168945 211179.0 294.147736 28132.0 294.182098 15708.0 295.156647 38660.0 296.163727 37376.0 296.200928 86173.0 297.147583 22343.0 298.179443 100538.0 302.174377 11447.0 306.183929 50602.0 308.163879 28126.0 309.170319 8388.0 310.179108 26280.0 311.164001 55256.0 312.196075 12514.0 314.173492 20218.0 316.190735 21078.0 324.194824 446044.0 327.180908 11504.0 328.188263 24766.0 328.227539 9021.0 329.173615 11048.0 330.204346 43058.0 338.2117 33660.0 342.20752 65214.0 346.199707 29180.0 354.209137 8333.0 356.221344 284778.0 370.237274 12939.0 374.232117 107004.0 388.247437 203652.0 406.257874 174930.0 424.266174 52514.0 503.247772 22444.0 535.279785 137536.0 553.290649 24413.0 567.304932 261832.0 581.670349 6896.0 585.315857 10004650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116075 PEPMASS=607.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lappaconitine hydrobromide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19?,20-,22-,23?,24?,25-,26?,27-,29+,30-,31-,32-/m0/s1 INCHIAUX=NWBWCXBPKTTZNQ-SMTNTPFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116075 SCANS=13641 55.018009 3472.0 56.04974 20204.0 57.07019 5699.0 58.062519 6164.0 58.065552 132788.0 59.049389 4841.0 60.0812 5190.0 62.982449 3677.0 63.476021 3274.0 67.05442 20425.0 70.065323 3764.0 71.0495 124982.0 72.080841 18285.0 75.044472 50327.0 79.054169 17095.0 81.069817 4805.0 82.065063 6956.0 84.080963 344691.0 85.064659 4868.0 91.054443 48249.0 92.369164 3253.0 93.069687 19906.0 95.048897 6567.0 96.080452 20946.0 98.096611 29791.0 99.812622 3260.0 101.05928 12824.0 101.505173 3440.0 103.054024 8636.0 105.06955 20857.0 107.049019 5254.0 107.085411 3918.0 108.080566 31465.0 109.0644 7549.0 110.096138 15251.0 111.044724 3950.0 113.059212 3665.0 115.053627 6766.0 116.061653 5871.0 117.069717 41407.0 119.085297 14020.0 121.064613 24456.0 122.09626 83455.0 123.079887 7006.0 123.104782 4766.0 125.059624 6039.0 128.061432 6036.0 129.069763 59920.0 131.048874 11686.0 131.085281 29569.0 134.096054 19631.0 135.080399 39722.0 135.10321 5203.0 136.111893 47325.0 137.059052 8031.0 139.0746 4475.0 140.106506 21140.0 141.06955 18957.0 142.618729 3877.0 143.085007 30692.0 145.064331 7883.0 145.088776 5083.0 145.100677 8478.0 146.096207 33779.0 147.080078 17417.0 147.103012 4765.0 148.112411 25932.0 149.059402 24654.0 149.095383 5868.0 150.127655 13176.0 151.074982 15406.0 153.055084 4299.0 153.069733 16377.0 155.085403 26296.0 157.064636 5167.0 157.100754 16141.0 158.096375 6155.0 159.07988 15226.0 160.110947 6994.0 161.059265 19593.0 161.095505 5145.0 162.092575 3735.0 162.127167 8264.0 163.07518 45681.0 165.069519 15411.0 165.090485 7181.0 166.077133 4506.0 167.070541 5193.0 167.085327 29753.0 169.100464 15180.0 171.079987 18453.0 172.11293 4903.0 173.09639 4516.0 173.117874 4690.0 174.12793 31391.0 175.074585 18329.0 175.135345 5681.0 177.090103 4481.0 178.077621 8284.0 179.084702 23174.0 180.092133 5222.0 180.138123 29925.0 181.100403 21496.0 183.117111 4781.0 185.095749 5248.0 186.127579 6450.0 189.091537 13457.0 191.08522 16698.0 192.094604 4482.0 192.137177 3492.0 193.100418 17571.0 194.153458 7844.0 195.080338 7994.0 195.117661 6201.0 196.112411 4458.0 197.09639 7530.0 200.143051 6426.0 202.158661 27424.0 203.085617 6518.0 204.092987 16187.0 205.10199 7893.0 206.153778 6423.0 207.081223 3954.0 207.116226 20250.0 208.110748 5849.0 209.094925 16191.0 209.131714 15543.0 210.127899 6752.0 211.111755 5236.0 212.14357 4290.0 213.127014 3874.0 217.101181 5023.0 219.11647 20839.0 221.132797 4900.0 222.126617 4308.0 223.111465 5953.0 225.126129 3590.0 235.111588 6355.0 236.145004 3935.0 237.127518 6840.0 238.159332 5386.0 239.140427 4189.0 240.136566 4195.0 247.112045 5931.0 249.12616 6691.0 252.138336 5451.0 264.138275 14343.0 266.152679 7964.0 268.168823 3800.0 279.136719 5704.0 280.171417 5108.0 282.148621 8047.0 282.181458 4497.0 296.163788 28037.0 296.198151 9421.0 298.179871 22337.0 313.17865 3869.0 314.175842 30287.0 314.211975 6365.0 324.195312 25154.0 328.190735 17108.0 328.230713 4694.0 330.207703 11953.0 342.204956 6450.0 344.222534 7227.0 346.201355 13746.0 356.221344 119473.0 374.232086 89220.0 388.247528 1173508.0 406.258087 1238088.0 428.239594 41033.0 471.016937 4422.0 607.298035 250239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116076 PEPMASS=629.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lappaconitine hydrobromide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19?,20-,22-,23?,24?,25-,26?,27-,29+,30-,31-,32-/m0/s1 INCHIAUX=NWBWCXBPKTTZNQ-SMTNTPFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116076 SCANS=13642 60.535679 2941.0 73.948792 2848.0 92.37471 3490.0 112.267372 2801.0 116.050598 15131.0 129.97966 2620.0 153.995651 2998.0 160.040588 30785.0 170.449799 2711.0 185.38765 2863.0 223.11145 3117.0 457.912598 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116077 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxybutanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCO)cc1OC INCHI=InChI=1S/C14H21NO4/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-14(17)4-3-9-16/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,17) INCHIAUX=MMZDBIIMJQSYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116077 SCANS=13643 55.01823 5116.0 57.033932 27128.0 59.0495 42758.0 63.090542 3939.0 65.038857 10038.0 66.046837 6514.0 67.054543 17526.0 69.033783 913989.0 75.067192 4144.0 77.039017 9193.0 78.046783 8772.0 79.054382 476928.0 81.070122 6671.0 84.959717 4541.0 86.060097 7830.0 87.044128 956388.0 87.275414 4397.0 89.038567 5884.0 91.054153 130451.0 91.060501 5163.0 92.062073 4785.0 93.069656 16799.0 94.04126 17640.0 95.049026 20746.0 103.054031 426182.0 104.061829 61024.0 105.069733 1700846.0 107.04084 7786.0 107.048882 187340.0 107.08522 50494.0 108.056793 10581.0 109.064293 46363.0 115.054001 20090.0 117.069527 21527.0 117.663681 4752.0 118.041077 241692.0 119.048927 136101.0 120.047218 9870.0 120.056747 230867.0 121.064529 317158.0 122.072327 136707.0 123.043678 53989.0 123.080353 57405.0 124.051727 6105.0 131.049072 61365.0 132.056366 36659.0 133.06456 1262901.0 134.072342 874354.0 134.084488 6247.0 135.043732 497759.0 135.080048 585203.0 136.212769 5449.0 137.059372 43677.0 137.095886 54445.0 138.067245 710848.0 149.059586 109500.0 150.06723 5955105.0 163.075699 7357.0 164.542633 10109.0 165.090683 19647088.0 165.641495 8362.0 182.117142 2285755.0 208.096085 27172.0 210.148514 6157.0 250.143051 2527188.0 268.153503 2608041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116078 PEPMASS=290.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxybutanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCO)cc1OC INCHI=InChI=1S/C14H21NO4/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-14(17)4-3-9-16/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,17) INCHIAUX=MMZDBIIMJQSYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116078 SCANS=13644 59.6385 2217.0 64.072517 2276.0 72.407143 2686.0 76.377457 2315.0 81.921623 2177.0 84.959633 2839.0 177.141327 2620.0 272.125763 5442.0 290.135529 1288042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116079 PEPMASS=312.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxybutanamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCO)cc1OC INCHI=InChI=1S/C14H21NO4/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-14(17)4-3-9-16/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,17) INCHIAUX=MMZDBIIMJQSYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116079 SCANS=13645 50.410049 2202.0 53.310581 1854.0 55.07555 2113.0 55.782799 2060.0 67.210579 1818.0 73.971283 2709.0 92.39772 3263.0 92.889374 2335.0 105.435661 2122.0 158.005997 2545.0 160.27803 2180.0 174.956177 3070.0 175.958481 3466.0 185.444931 2750.0 212.876495 2596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116080 PEPMASS=302.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxybutanamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCO)cc1OC INCHI=InChI=1S/C14H21NO4/c1-18-12-6-5-11(10-13(12)19-2)7-8-15-14(17)4-3-9-16/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,17) INCHIAUX=MMZDBIIMJQSYKF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116080 SCANS=13646 51.713348 1999.0 55.853828 2007.0 61.270561 1950.0 92.399529 4046.0 136.245377 2511.0 157.543961 2525.0 209.382187 3852.0 304.328247 2254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116081 PEPMASS=407.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yloxy]acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)COc1c(-c2cccc(OC)c2OC)oc2ccccc2c1=O INCHI=InChI=1S/C21H20O7/c1-4-26-17(22)12-27-21-18(23)13-8-5-6-10-15(13)28-20(21)14-9-7-11-16(24-2)19(14)25-3/h5-11H,4,12H2,1-3H3 INCHIAUX=RHUOMQNPQOKXIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116081 SCANS=13647 68.195686 3384.0 88.161423 3119.0 92.370979 4369.0 137.020889 7013.0 143.009842 18450.0 144.01767 7346.0 197.019897 5953.0 199.036697 96593.0 209.602219 3427.0 217.047455 4147.0 272.068451 3450.0 289.046661 732819.0 292.068848 5744.0 293.078827 34605.0 301.046417 5320.0 303.063202 8649.0 307.056732 8693.0 319.056274 14892.0 320.064941 324573.0 330.075043 5240.0 361.06839 21928.0 375.082611 4546.0 379.076111 81759.0 379.123535 4837.0 392.086426 6995.0 404.988617 3596.0 407.10965 9960567.0 409.251556 4061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116082 PEPMASS=385.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[2-(2,3-dimethoxyphenyl)-4-oxochromen-3-yloxy]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)COc1c(-c2cccc(OC)c2OC)oc2ccccc2c1=O INCHI=InChI=1S/C21H20O7/c1-4-26-17(22)12-27-21-18(23)13-8-5-6-10-15(13)28-20(21)14-9-7-11-16(24-2)19(14)25-3/h5-11H,4,12H2,1-3H3 INCHIAUX=RHUOMQNPQOKXIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116082 SCANS=13648 53.039249 10044.0 55.018478 20083.0 63.35574 5125.0 65.039177 10127.0 71.970291 4580.0 75.044319 40413.0 78.046768 7036.0 79.05455 87971.0 79.059334 6420.0 79.113617 4818.0 81.033836 5572.0 89.039001 5634.0 91.054337 103487.0 92.025887 37178.0 93.033813 7728.0 94.042023 7584.0 95.049362 37604.0 103.054131 27594.0 105.033562 94820.0 105.069946 28631.0 107.049187 322479.0 109.028526 20414.0 118.041313 93931.0 118.64621 6005.0 118.655472 6247.0 119.049431 69178.0 120.021027 29138.0 120.056824 7460.0 121.028412 443981.0 121.064697 20743.0 122.035767 8910.0 131.049286 31880.0 132.057556 8282.0 133.028412 40590.0 133.064896 10855.0 134.03656 47355.0 135.044128 276171.0 135.080246 6536.0 137.023956 6342.0 137.060196 10916.0 138.031296 60543.0 141.070038 9537.0 145.028503 20947.0 146.036102 41456.0 147.044189 131696.0 148.051849 152759.0 149.023651 5687.0 149.059845 39241.0 149.241623 5673.0 150.067902 6337.0 151.03923 27618.0 151.075668 9731.0 152.061752 64696.0 153.069901 34991.0 155.085587 6476.0 159.043945 8742.0 160.052643 9575.0 161.0233 175555.0 161.060165 31968.0 163.026245 7733.0 163.039093 448358.0 163.075272 519776.0 165.018265 5761.0 165.054779 30545.0 165.070038 162889.0 166.077713 66158.0 167.085541 73975.0 168.056854 17454.0 169.06488 35910.0 173.023346 7173.0 174.030914 11038.0 175.038879 80818.0 176.046631 157444.0 176.060287 10586.0 177.054932 25200.0 177.07016 27305.0 178.062668 6858.0 178.078369 38961.0 179.085678 32730.0 180.05687 58040.0 181.064865 224089.0 182.072098 46079.0 183.080704 80615.0 184.051498 9389.0 189.054062 8704.0 190.062943 5250.0 191.070297 521604.0 192.057205 40127.0 193.064606 88009.0 194.072601 192180.0 195.080612 234766.0 196.053787 16357.0 196.088226 298220.0 197.05954 163197.0 197.095505 25703.0 198.067459 22528.0 199.112335 7714.0 205.064651 108324.0 206.072403 24365.0 207.046005 8165.0 207.080475 21687.0 208.051926 249755.0 208.085907 44581.0 209.059677 336718.0 210.067368 191286.0 211.075226 171058.0 212.047211 22044.0 212.083099 145272.0 213.055069 5859.0 213.091141 6530.0 217.048386 16975.0 220.053116 21886.0 221.05954 456364.0 222.067398 1135647.0 223.038147 19918.0 223.075134 228837.0 224.046143 16690.0 224.082993 400052.0 225.054382 291326.0 225.090393 49893.0 226.061417 38532.0 227.068359 9144.0 227.106461 148935.0 233.059357 27702.0 234.067627 6858.0 235.038864 9567.0 235.075912 23315.0 236.04657 462164.0 237.054428 1161115.0 238.062073 159667.0 238.09552 6464.0 239.070099 486243.0 240.045944 9563.0 240.077927 260478.0 241.086151 111993.0 248.046463 125114.0 249.054321 514774.0 250.062347 436562.0 251.069977 1501685.0 252.04335 93984.0 252.077682 944138.0 253.049438 512003.0 253.084259 46801.0 254.057083 48981.0 254.090347 6660.0 255.066315 26803.0 255.100967 180589.0 261.054718 6245.0 263.032623 10318.0 264.041534 186640.0 265.049469 451942.0 265.084106 40459.0 266.057129 250865.0 267.06488 975503.0 268.07254 279642.0 269.081055 37034.0 277.048737 219951.0 278.056976 297400.0 279.064941 7382824.0 280.072662 3269813.0 281.044373 293584.0 281.080811 84264.0 282.05191 115621.0 282.088684 117434.0 283.029785 8728.0 283.059906 567742.0 283.096466 174188.0 295.059631 982707.0 296.067535 263769.0 309.076508 10582.0 310.083679 10849.0 311.090912 8301989.0 339.085815 5232181.0 357.095642 19990.0 385.127594 3891493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116083 PEPMASS=369.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[5-(benzimidazol-2-ylmethylthio)(1,3,4-oxadiazol-2-yl)]-1,2-dimethoxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1OC INCHI=InChI=1S/C18H16N4O3S/c1-23-14-8-7-11(9-15(14)24-2)17-21-22-18(25-17)26-10-16-19-12-5-3-4-6-13(12)20-16/h3-9H,10H2,1-2H3,(H,19,20) INCHIAUX=JQZJJNCLTNFRAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116083 SCANS=13649 51.02346 4129.0 53.021412 3253.0 53.03907 6143.0 54.12117 3466.0 64.373062 4418.0 68.230873 3526.0 76.209053 3653.0 77.039032 5653.0 79.054466 14965.0 92.394829 3916.0 95.04924 14744.0 104.0494 464260.0 105.044167 6539.0 107.049011 19591.0 111.044403 3815.0 118.05278 5084.0 119.060287 301359.0 125.057999 3961.0 130.052475 6980.0 130.672562 4561.0 131.060318 6882877.0 131.449615 5887.0 132.068069 2601580.0 135.043533 23986.0 139.038834 5552.0 143.060272 16252.0 146.071045 20799.0 148.039398 4403.0 152.070724 16246.0 159.055222 280973.0 161.016235 6718.0 162.831177 3751.0 163.032272 2779543.0 165.054443 112144.0 165.069153 5060.0 172.050613 4529.0 172.086609 40234.0 179.081757 14570.0 180.06517 24892.0 182.057663 26979.0 206.038025 673959.0 207.076111 251746.0 219.074722 12832.0 239.047363 4083.0 279.112885 7965.0 309.134918 15844.0 335.11322 15038.0 336.086151 6390.0 336.120941 227787.0 369.100922 1422728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116084 PEPMASS=367.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[5-(benzimidazol-2-ylmethylthio)(1,3,4-oxadiazol-2-yl)]-1,2-dimethoxybenzene CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1OC INCHI=InChI=1S/C18H16N4O3S/c1-23-14-8-7-11(9-15(14)24-2)17-21-22-18(25-17)26-10-16-19-12-5-3-4-6-13(12)20-16/h3-9H,10H2,1-2H3,(H,19,20) INCHIAUX=JQZJJNCLTNFRAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116084 SCANS=13650 57.975262 2497405.0 86.323486 2560.0 104.309593 3371.0 108.021393 3869.0 118.677422 3338.0 136.244492 2979.0 161.035202 14056.0 175.014847 53554.0 180.066437 28157.0 189.029541 40154.0 190.038071 236778.0 205.061462 583100.0 211.383072 4068.0 236.036255 2870.0 237.033691 1787867.0 367.086365 30152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116085 PEPMASS=391.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[5-(benzimidazol-2-ylmethylthio)(1,3,4-oxadiazol-2-yl)]-1,2-dimethoxybenzene CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1OC INCHI=InChI=1S/C18H16N4O3S/c1-23-14-8-7-11(9-15(14)24-2)17-21-22-18(25-17)26-10-16-19-12-5-3-4-6-13(12)20-16/h3-9H,10H2,1-2H3,(H,19,20) INCHIAUX=JQZJJNCLTNFRAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116085 SCANS=13651 83.288582 2507.0 84.042191 2580.0 90.428978 2418.0 102.072067 2244.0 117.876556 2628.0 118.671593 3170.0 119.229584 2372.0 136.22821 2313.0 149.023666 18040.0 185.014297 3128.0 186.052307 38058.0 198.676605 2529.0 217.45546 2831.0 228.02005 68677.0 261.030396 12643.0 266.41452 2303.0 305.336609 2376.0 391.082764 383132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116086 PEPMASS=403.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[5-(benzimidazol-2-ylmethylthio)(1,3,4-oxadiazol-2-yl)]-1,2-dimethoxybenzene CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1OC INCHI=InChI=1S/C18H16N4O3S/c1-23-14-8-7-11(9-15(14)24-2)17-21-22-18(25-17)26-10-16-19-12-5-3-4-6-13(12)20-16/h3-9H,10H2,1-2H3,(H,19,20) INCHIAUX=JQZJJNCLTNFRAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116086 SCANS=13652 52.535671 2533.0 56.474049 2117.0 57.975288 407942.0 60.554062 2511.0 64.803757 2324.0 69.073097 2474.0 88.385277 2541.0 98.702293 2365.0 104.314873 2779.0 107.902069 2687.0 108.490601 2412.0 147.19664 2380.0 156.529251 2781.0 158.783188 2268.0 180.352371 2400.0 190.037964 28750.0 205.061432 148539.0 209.990814 5066.0 237.033707 416228.0 367.086792 27768.0 378.025269 2668.0 406.274719 2922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116087 PEPMASS=284.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)quinoline-4-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 INCHI=InChI=1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20) INCHIAUX=FTEWYGPKBUSJTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116087 SCANS=13653 51.023659 4528.0 53.03894 4665.0 55.15276 3050.0 59.592289 2693.0 72.948509 3601.0 89.038567 26880.0 91.054176 6966.0 101.520729 3211.0 103.053917 5172.0 111.138397 3646.0 111.170647 3461.0 116.039993 6862.0 116.049316 284839.0 128.049271 788443.0 129.044769 4152.0 130.028625 54468.0 132.043365 6183.0 134.059753 53092.0 138.994385 28986.0 144.044357 25585.0 146.059814 347485.0 148.463333 3965.0 157.075806 5831.0 162.054688 280268.0 172.038696 74301.0 190.049484 266624.0 193.089203 4615.0 203.072754 107517.0 204.080338 78957.0 205.088287 16128.0 208.653915 11918.0 216.086716 3275.0 220.075104 16173.0 237.077988 12577.0 238.041367 244628.0 239.048889 6912.0 240.056839 674154.0 248.069504 4537.0 249.080841 3400.0 256.051758 1122279.0 271.039276 12634.0 283.038757 4412.0 284.0466 7929685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116088 PEPMASS=282.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)quinoline-4-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 INCHI=InChI=1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20) INCHIAUX=FTEWYGPKBUSJTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116088 SCANS=13654 72.356209 2138.0 75.308868 2618.0 82.401161 2452.0 103.234444 2284.0 106.410133 2230.0 129.018539 2517.0 136.690369 2140.0 142.599716 2212.0 146.961105 3055.0 206.061234 4168.0 209.08252 4797.0 209.102051 2660.0 220.076553 2976.0 237.034027 5318.0 238.042755 255248.0 254.037415 4735.0 256.053345 270318.0 282.032471 129840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116089 PEPMASS=565.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)quinoline-4-carboxylic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 INCHI=InChI=1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20) INCHIAUX=FTEWYGPKBUSJTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116089 SCANS=13655 55.234058 2359.0 69.323334 2140.0 77.79332 2192.0 90.895012 2667.0 92.378593 4039.0 101.398628 2605.0 102.913193 2473.0 118.657043 2577.0 156.570221 2755.0 207.605225 14123.0 238.04274 94604.0 256.053497 59196.0 263.587952 2979.0 282.032471 119093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116090 PEPMASS=306.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chlorophenyl)quinoline-4-carboxylic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12 INCHI=InChI=1S/C16H10ClNO2/c17-11-7-5-10(6-8-11)15-9-13(16(19)20)12-3-1-2-4-14(12)18-15/h1-9H,(H,19,20) INCHIAUX=FTEWYGPKBUSJTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116090 SCANS=13656 66.742798 2077.0 73.952919 2456.0 89.58889 2462.0 91.527428 2331.0 92.375549 2704.0 99.855247 2119.0 104.283363 2357.0 111.21273 2342.0 113.952751 2954.0 118.649521 3232.0 152.74437 2296.0 171.834961 2433.0 182.337234 2264.0 262.039246 194439.0 280.05011 3569.0 290.100922 2872.0 298.13443 2265.0 303.065704 14146.0 306.028839 245752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116091 PEPMASS=491.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,4-dichlorophenyl)-3,3-dimethyl-10-(phenylcarbonyl)-2,3,4-trihydro-5H,11H -benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,26,31H,15-16H2,1-2H3 INCHIAUX=VTHVJYRXZYGARO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116091 SCANS=13657 50.015621 69352.0 51.023411 101674.0 51.025909 5402.0 53.00267 16616.0 53.039101 283254.0 55.018341 52410.0 57.7136 4125.0 58.886501 4093.0 65.038742 5773.0 66.735893 4708.0 68.997467 5359.0 70.785553 3822.0 77.03878 138379.0 77.422623 4360.0 81.033798 136044.0 82.390007 4620.0 83.049347 9471.0 92.049606 22267.0 92.367493 4949.0 95.04924 488783.0 96.461212 4427.0 104.274353 4237.0 104.753937 4201.0 105.033501 9409116.0 112.458313 5311.0 118.065231 25519.0 124.374336 4544.0 142.158447 4554.0 165.069366 24756.0 179.025909 31741.0 179.085602 9789.0 180.093307 19373.0 181.837967 4189.0 193.064133 4368.0 195.091675 170049.0 202.018234 23084.0 207.095016 5401.0 208.088104 49594.0 213.102509 5110.0 215.025818 19802.0 219.057358 16150.0 222.090164 17822.0 223.12294 27517.0 224.1306 4783.0 228.033768 234217.0 228.05957 7522.0 229.04129 234241.0 231.091553 5897.0 242.048965 33052.0 243.056824 2276053.0 244.051498 7795.0 259.123627 5724.0 260.02417 5082.0 261.068542 7142.0 271.087128 46132.0 271.118378 6154.0 279.047607 6688.0 281.107666 9486.0 284.10675 20642.0 290.037354 6378.0 291.044769 4645.0 294.053741 5414.0 295.064789 6005.0 295.122803 22474.0 297.138855 5232.0 304.051514 29564.0 305.057434 4501.0 309.137268 47548.0 310.146027 19300.0 316.075531 6372.0 318.0672 74424.0 319.069 25342.0 320.070862 20343.0 327.148499 57796.0 332.084198 9269.0 333.07724 7868.0 334.098785 26140.0 335.093842 51526.0 343.064056 4676.0 345.159698 45072.0 349.109863 57284.0 360.128815 6083.0 365.080231 20749.0 367.057678 6711.0 368.070068 8059.0 369.090576 42771.0 379.058655 41241.0 380.072144 15386.0 381.079803 49728.0 385.08783 28489.0 387.145416 18842.0 393.07431 28691.0 394.08429 4297.0 395.093903 52330.0 401.16214 8657.0 405.115936 5498.0 406.08551 5906.0 407.093597 85669.0 420.101288 8985.0 421.1091 189436.0 422.116211 41382.0 435.12384 6729.0 437.140839 440574.0 440.130524 8902.0 455.151367 4564116.0 473.114349 7716.0 491.12796 431161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116092 PEPMASS=489.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,4-dichlorophenyl)-3,3-dimethyl-10-(phenylcarbonyl)-2,3,4-trihydro-5H,11H -benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,26,31H,15-16H2,1-2H3 INCHIAUX=VTHVJYRXZYGARO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116092 SCANS=13658 68.995407 6718.0 73.951576 3037.0 82.399879 3897.0 95.785622 2673.0 99.0634 2620.0 105.714622 2703.0 120.045753 6480.0 120.962288 6095.0 121.065979 2546.0 148.957077 24838.0 185.397018 2397.0 191.681152 2629.0 193.077606 5080.0 204.988235 3636.0 223.536743 2789.0 242.037949 269597.0 242.987396 5078.0 243.059128 3772.0 266.98764 5472.0 279.034851 100794.0 284.10788 25747.0 284.932983 12835.0 297.102325 5844.0 298.086395 31988.0 299.646454 2942.0 373.135162 20463.0 390.137756 4082.0 400.121277 13878.0 401.129333 56620.0 404.979645 13479.0 434.126801 4634.0 437.106384 4513.0 438.113983 23570.0 453.137543 705374.0 488.985199 9127.0 489.114197 237821.0 503.318695 3113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116093 PEPMASS=513.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,4-dichlorophenyl)-3,3-dimethyl-10-(phenylcarbonyl)-2,3,4-trihydro-5H,11H -benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,26,31H,15-16H2,1-2H3 INCHIAUX=VTHVJYRXZYGARO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116093 SCANS=13659 50.015579 4881.0 50.043221 2824.0 51.023491 18732.0 51.389679 3447.0 53.039101 162724.0 55.018311 6559.0 55.323269 3291.0 56.911579 3457.0 77.038834 16412.0 81.033913 13858.0 89.432137 3370.0 92.378922 3324.0 95.04924 74101.0 104.288017 3697.0 105.033493 1661086.0 109.975563 3919.0 136.209137 4876.0 180.092789 3779.0 195.091965 31620.0 210.482605 4871.0 223.122543 4520.0 228.033463 25499.0 229.041275 46464.0 243.05687 395946.0 244.051529 5107.0 315.584686 3815.0 318.06781 4335.0 319.074585 3423.0 332.344147 3159.0 335.093475 102680.0 349.109406 4221.0 407.097351 8265.0 421.110748 18222.0 422.118042 7497.0 437.139587 60701.0 455.09314 4521.0 455.151306 318629.0 477.133575 135738.0 513.110352 5175293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116094 PEPMASS=525.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,4-dichlorophenyl)-3,3-dimethyl-10-(phenylcarbonyl)-2,3,4-trihydro-5H,11H -benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)c1ccccc1)C2c1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O2/c1-28(2)15-22-25(24(33)16-28)26(19-13-12-18(29)14-20(19)30)32(23-11-7-6-10-21(23)31-22)27(34)17-8-4-3-5-9-17/h3-14,26,31H,15-16H2,1-2H3 INCHIAUX=VTHVJYRXZYGARO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116094 SCANS=13660 52.801289 2459.0 86.145622 2759.0 101.892036 2468.0 104.289047 2981.0 126.437973 2741.0 166.487762 2670.0 207.783432 5693.0 207.80574 6417.0 242.037979 40649.0 258.18103 2507.0 258.931641 2598.0 279.03595 13606.0 282.331116 2647.0 298.086212 4200.0 401.130005 12586.0 423.657745 3160.0 453.137787 117267.0 453.209686 4223.0 489.114349 172953.0 524.985474 3683.0 546.087463 2968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116095 PEPMASS=350.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-[(4-(2-pyridyl)piperazinyl)methyl]chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(c4ccccn4)CC3)c2c1 INCHI=InChI=1S/C21H23N3O2/c1-2-16-6-7-19-18(13-16)17(14-21(25)26-19)15-23-9-11-24(12-10-23)20-5-3-4-8-22-20/h3-8,13-14H,2,9-12,15H2,1H3 INCHIAUX=OAUXOLFBALGKAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116095 SCANS=13661 50.015511 3332.0 51.02338 4779.0 54.786839 3101.0 56.050041 4351.0 57.760151 3154.0 58.117088 2768.0 65.092346 3532.0 68.049843 18980.0 70.065407 4508.0 78.034027 73010.0 80.049721 44813.0 83.970802 3010.0 91.054298 21600.0 93.057266 5154.0 94.052681 20938.0 94.065193 137559.0 95.060448 536589.0 96.044449 422810.0 103.054459 3662.0 104.049156 32758.0 105.044662 17105.0 105.069733 11877.0 106.064613 6516.0 107.060318 70949.0 108.067749 6689.0 117.069847 28014.0 118.065117 12713.0 119.050537 5821.0 119.060371 146920.0 119.070236 5606.0 119.085777 6585.0 120.068199 13384.0 121.075996 4588835.0 121.42083 3006.0 123.054893 11310.0 128.062027 5139.0 129.069427 28921.0 130.064941 7203.0 131.049683 7421.0 131.060638 12855.0 131.085373 74630.0 132.068008 52738.0 133.064789 13137.0 133.076111 23524.0 134.071228 3713.0 135.091858 7371.0 141.070175 20222.0 143.085129 6518.0 144.057358 12203.0 145.076111 20800.0 145.101074 5345.0 146.071762 4593.0 147.091583 595338.0 149.107651 23056.0 154.078384 7106.0 157.100769 6956.0 157.965652 3680.0 158.072617 2954.0 159.080399 382722.0 161.095062 36502.0 162.102356 20758.0 164.118286 7194.0 169.101837 4923.0 172.63797 3179.0 173.083099 19881.0 173.096588 18639.0 173.888977 3092.0 174.090561 6130.0 174.127335 6201.0 175.075409 43421.0 185.095963 15992.0 187.075394 20348.0 188.082275 3330.0 201.0914 15413.0 202.122986 28104.0 213.091431 17587.0 230.117249 65357.0 256.133148 15197.0 307.143951 13036.0 341.181793 15140.0 350.18573 2400012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116096 PEPMASS=372.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-[(4-(2-pyridyl)piperazinyl)methyl]chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(c4ccccn4)CC3)c2c1 INCHI=InChI=1S/C21H23N3O2/c1-2-16-6-7-19-18(13-16)17(14-21(25)26-19)15-23-9-11-24(12-10-23)20-5-3-4-8-22-20/h3-8,13-14H,2,9-12,15H2,1H3 INCHIAUX=OAUXOLFBALGKAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116096 SCANS=13662 70.243828 2600.0 73.945236 2717.0 73.94976 2584.0 84.030327 2694.0 92.370331 2819.0 94.043541 2457.0 100.456779 2827.0 104.2799 2656.0 106.028397 2469.0 116.182022 2120.0 128.769577 2131.0 131.876114 2147.0 151.946442 2176.0 171.505692 2143.0 178.673645 2535.0 209.537079 3262.0 209.555008 2717.0 236.529053 2523.0 263.29718 2472.0 308.100983 2524.0 308.364899 2559.0 372.167694 321385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116097 PEPMASS=507.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-5-phenyl-2-propanoylc yclohex-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C33H34N2O3/c1-3-31(36)33-30(18-25(19-32(33)37)24-12-8-5-9-13-24)34-17-16-27-22(2)35-29-15-14-26(20-28(27)29)38-21-23-10-6-4-7-11-23/h4-15,20,25,34-35H,3,16-19,21H2,1-2H3 INCHIAUX=NCNPHJFRWXRNSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116097 SCANS=13663 65.038986 58708.0 68.04966 18272.0 73.913101 3574.0 79.054771 4124.0 91.05426 2105329.0 92.385483 5940.0 94.064919 16885.0 96.044403 59495.0 103.054024 42139.0 104.06192 22267.0 104.291107 4225.0 105.069771 7881.0 106.064728 4788.0 110.060379 7347.0 115.054176 38699.0 117.069641 243039.0 118.064087 6668.0 120.080566 15844.0 122.059822 9065.0 124.075287 7724.0 129.069687 25218.0 130.064896 81597.0 131.049072 49152.0 131.07283 18293.0 131.08374 4070.0 132.080399 30652.0 133.064636 15039.0 134.059906 5065.0 135.067764 23749.0 141.069336 9157.0 144.057983 7174.0 144.067352 3810.0 144.080536 283964.0 145.066132 20000.0 145.088303 786376.0 146.060059 45123.0 146.096024 64093.0 147.067963 21715.0 148.075668 19432.0 156.08049 19361.0 157.087936 6404.0 158.060135 23598.0 158.095947 15792.0 159.067581 144352.0 159.08165 7392.0 160.075333 508047.0 161.083939 21593.0 162.091339 25850.0 166.078217 5677.0 168.0811 4699.0 169.064514 21538.0 171.067215 6065.0 172.075455 142282.0 172.111389 6901.0 173.083206 3360853.0 174.091003 1019728.0 180.705109 3854.0 184.11174 14829.0 186.090973 127991.0 188.106369 84557.0 193.577179 4098.0 196.075699 4647.0 197.697678 4440.0 198.090134 5768.0 200.106674 116302.0 204.093994 6191.0 207.104004 34473.0 208.111572 22115.0 209.095184 33129.0 211.098679 24119.0 218.099365 3903.0 220.075211 19102.0 220.110977 4563.0 221.119141 7578.0 226.121979 113898.0 231.104477 4178.0 234.090683 32214.0 235.097855 5652.0 236.105927 4261.0 236.113617 6022.0 236.142746 131798.0 238.123199 8480.0 242.116577 6806.0 244.13324 55926.0 246.126236 3818.0 248.105408 31060.0 249.114166 71185.0 250.122467 15513.0 252.13829 6197.0 256.132751 23956.0 264.137634 1771415.0 278.153137 88109.0 334.17926 6972.0 383.173157 8977.0 398.19986 19877.0 399.20517 15145.0 428.617126 4469.0 451.236877 2311449.0 489.252808 62328.0 507.263092 1132479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116098 PEPMASS=529.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-5-phenyl-2-propanoylc yclohex-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C33H34N2O3/c1-3-31(36)33-30(18-25(19-32(33)37)24-12-8-5-9-13-24)34-17-16-27-22(2)35-29-15-14-26(20-28(27)29)38-21-23-10-6-4-7-11-23/h4-15,20,25,34-35H,3,16-19,21H2,1-2H3 INCHIAUX=NCNPHJFRWXRNSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116098 SCANS=13664 56.15604 2935.0 59.920109 2916.0 82.427383 2879.0 91.054024 4549.0 118.663971 2964.0 145.087555 4003.0 160.075378 87312.0 161.044357 5981.0 173.082977 50788.0 182.057281 163911.0 185.411255 3883.0 195.06514 11879.0 208.230301 16420.0 224.067902 52413.0 249.077072 56945.0 250.083237 349444.0 262.084137 29504.0 264.098602 111327.0 266.114502 30045.0 278.079651 7339.0 278.114502 221441.0 291.106842 3292.0 297.095215 4102.0 319.141388 4746.0 409.150726 304824.0 437.183502 3768.0 438.190308 795566.0 504.148315 2842.0 529.245056 2282769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116099 PEPMASS=505.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-5-phenyl-2-propanoylc yclohex-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C33H34N2O3/c1-3-31(36)33-30(18-25(19-32(33)37)24-12-8-5-9-13-24)34-17-16-27-22(2)35-29-15-14-26(20-28(27)29)38-21-23-10-6-4-7-11-23/h4-15,20,25,34-35H,3,16-19,21H2,1-2H3 INCHIAUX=NCNPHJFRWXRNSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116099 SCANS=13665 70.408546 2414.0 71.049591 16374.0 73.304573 2801.0 92.971359 2943.0 96.045052 3574.0 108.044823 3655.0 113.06057 26146.0 118.709503 3217.0 136.931259 2928.0 140.711243 2946.0 144.044952 3224.0 145.052643 3552.0 146.777267 3061.0 151.062988 15443.0 158.047501 2974.0 158.060883 69596.0 164.071121 16215.0 164.92627 5033.0 169.065445 2896.0 171.068542 31493.0 183.053116 4128.0 186.072815 5163.0 186.092255 79552.0 192.991806 2847.0 207.855118 2949.0 226.086807 99178.0 240.102844 27180.0 242.118256 610422.0 242.941895 3419.0 242.986191 3817.0 254.118698 17562.0 254.985794 3873.0 256.133881 4650.0 304.984344 3906.0 328.98468 3367.0 354.981964 5658.0 378.978027 4136.0 413.18515 6786.0 414.194458 621207.0 449.222443 4788.0 464.978485 4031.0 484.983551 4575.0 500.850494 2815.0 504.97229 21944.0 505.249573 210240.0 507.678589 3487.0 558.756165 3256.0 563.796692 3016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116100 PEPMASS=551.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-5-phenyl-2-propanoylc yclohex-2-en-1-one CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C33H34N2O3/c1-3-31(36)33-30(18-25(19-32(33)37)24-12-8-5-9-13-24)34-17-16-27-22(2)35-29-15-14-26(20-28(27)29)38-21-23-10-6-4-7-11-23/h4-15,20,25,34-35H,3,16-19,21H2,1-2H3 INCHIAUX=NCNPHJFRWXRNSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116100 SCANS=13666 82.419052 3186.0 89.096352 2597.0 92.403008 3232.0 97.715477 2370.0 106.415527 2595.0 113.060463 3297.0 118.683594 3095.0 148.957016 6087.0 158.061127 19746.0 160.486755 3119.0 171.068924 10741.0 186.092545 14504.0 226.087234 31655.0 227.963821 3194.0 240.103439 11416.0 242.11853 184998.0 242.985596 3776.0 266.984589 12179.0 316.980804 3144.0 328.983459 10069.0 346.902466 4157.0 378.978912 5989.0 399.556732 2775.0 414.194977 131019.0 444.969666 2981.0 466.4664 2786.0 466.970795 13561.0 490.979095 5128.0 493.446442 2832.0 505.249634 211089.0 530.977356 5234.0 550.977173 19864.0 665.842896 3173.0 1032.994873 3219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116101 PEPMASS=328.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(7-hydroxy-4-methyl-3,5,6,7,7a-pentahydropyrrolizinyl)methyl 2-hydroxy-3-metho xy-2-(methylethyl)butanoate, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C)C(O)(C(=O)OCC1=CC[N+]2(C)CCC(O)C12)C(C)C INCHI=InChI=1S/C17H30NO5/c1-11(2)17(21,12(3)22-5)16(20)23-10-13-6-8-18(4)9-7-14(19)15(13)18/h6,11-12,14-15,19,21H,7-10H2,1-5H3/q+1 INCHIAUX=ATTSKHOTAFAWSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116101 SCANS=13667 50.35865 2733.0 58.06546 4325.0 59.049461 13164.0 59.866379 2763.0 60.529678 3641.0 66.735207 3073.0 67.054573 47735.0 70.065239 7684.0 78.575531 3166.0 79.054588 7488.0 81.057411 27152.0 81.069977 19134.0 82.065262 13897.0 82.387367 4617.0 84.044243 5177.0 91.054237 4575.0 92.36644 4056.0 93.069527 5566.0 94.065063 68509.0 95.072937 25203.0 96.080742 100841.0 98.059898 7486.0 98.983948 4952.0 99.067673 13379.0 100.075638 421523.0 107.072922 5010.0 107.635979 3561.0 108.080589 136177.0 109.088547 78359.0 110.096336 200704.0 112.075439 7671.0 122.096291 335455.0 124.075546 15547.0 124.111572 23763.0 126.091263 196980.0 134.096375 15479.0 136.111771 16747.0 136.194626 3507.0 138.091614 14771.0 139.09906 7374.0 140.106918 78699.0 150.263062 3411.0 152.106796 255774.0 153.114609 371878.0 170.117325 6801347.0 254.137573 14269.0 328.21106 4513740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116102 PEPMASS=403.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(2-chlorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccccc2Cl)cc1 INCHI=InChI=1S/C25H23ClN2O/c1-29-19-12-10-17(11-13-19)25-24-21(20-7-3-5-9-23(20)27-24)14-15-28(25)16-18-6-2-4-8-22(18)26/h2-13,25,27H,14-16H2,1H3 INCHIAUX=BHWGEPHIBLAIRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116102 SCANS=13668 63.023479 87251.0 73.971703 53444.0 79.183212 55630.0 84.874702 61610.0 85.651497 60632.0 89.03862 573372.0 90.04631 97839.0 91.054283 698983.0 92.399307 64045.0 93.069618 63020.0 98.99955 109647.0 103.054451 101107.0 115.053902 512668.0 117.069763 102450.0 121.064812 8175929.0 124.652702 115297.0 125.01532 122804568.0 125.379547 107493.0 127.012703 72481.0 129.069595 774328.0 130.065186 653965.0 133.064743 124543.0 142.065094 882978.0 143.073441 251070.0 144.080795 9103817.0 145.064529 458816.0 147.079819 521571.0 154.041824 40087440.0 156.080887 1339202.0 158.071716 59187.0 160.076828 84982.0 166.042099 493209.0 180.081299 222149.0 192.080673 552171.0 193.088821 591343.0 194.07338 137991.0 204.080566 1541441.0 205.088852 567559.0 206.096176 1635590.0 207.104004 2210852.0 208.088104 242781.0 209.096344 99125.0 217.088409 2111722.0 218.073593 309152.0 218.096329 5506540.0 219.103989 2154634.0 220.075623 2358003.0 220.112762 89894.0 221.083603 794957.0 223.111237 302309.0 230.09613 101292.0 231.104294 83227.0 232.111588 122180.0 233.084473 349959.0 233.119034 96173.0 234.09111 3147680.0 235.098969 9226705.0 236.106888 8874816.0 246.092438 90980.0 247.098877 95773.0 248.107025 1237862.0 249.115768 395917.0 250.122528 82176968.0 251.155853 72371.0 254.074631 199164.0 262.123474 910694.0 264.138123 8083429.0 268.088837 354818.0 272.084167 417688.0 294.077698 61372.0 350.026428 60538.0 360.114319 136412.0 374.131592 99583.0 403.156708 6894744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116103 PEPMASS=344.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,7-diethoxy(1,2,3,4-tetrahydroisoquinolyl))-6-methoxyphenol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1cccc(OC)c1O)NCC2 INCHI=InChI=1S/C20H25NO4/c1-4-24-17-11-13-9-10-21-19(15(13)12-18(17)25-5-2)14-7-6-8-16(23-3)20(14)22/h6-8,11-12,19,21-22H,4-5,9-10H2,1-3H3 INCHIAUX=YLSVTPWSJHSAGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116103 SCANS=13669 51.02372 13260.0 51.519039 6596.0 53.03907 6904.0 55.018349 73174.0 65.039001 175911.0 66.04673 71420.0 67.054604 74783.0 68.99733 11531.0 69.033836 14898.0 70.065567 25504.0 73.949364 10782.0 74.096603 7813.0 77.039307 27932.0 77.21756 6241.0 78.046501 7998.0 79.054527 956290.0 81.033653 26173.0 81.070152 1372154.0 83.049026 9112.0 91.054359 1398572.0 93.033829 14242.0 93.070137 10311.0 94.041397 652007.0 94.06501 37846.0 95.049202 101006.0 97.028397 43376.0 100.432152 6796.0 102.046478 6922.0 103.054192 67169.0 104.049118 6451.0 104.281738 7237.0 105.03334 9112.0 105.070168 55251.0 106.041328 34741.0 106.065071 217260.0 107.049088 1324101.0 107.085457 13679.0 109.02887 48483.0 109.064789 1780474.0 110.036003 77259.0 111.043983 68130.0 115.045593 7038.0 115.054314 41897.0 117.033592 11713.0 117.057068 13913.0 117.069817 160355.0 118.065071 882137.0 119.049202 497137.0 119.059937 51760.0 119.072853 26595.0 119.08519 26895.0 120.08078 36861.0 121.064613 59094.0 122.036163 849882.0 122.059769 256792.0 123.043983 655697.0 124.051422 49550.0 124.076149 8699.0 125.059578 173799.0 129.069855 38691.0 130.041321 16506.0 130.06517 46851.0 131.049026 105895.0 131.072845 26130.0 131.085236 10363.0 132.044189 31786.0 132.055695 9004.0 132.080704 36365.0 133.051971 30924.0 133.064667 90212.0 134.059998 1031086.0 134.096207 32524.0 135.043976 571066.0 135.068024 65412.0 135.080368 220662.0 136.051743 48302.0 136.075668 236056.0 136.204651 7672.0 137.059647 17884812.0 141.069641 88639.0 144.056396 25133.0 145.05246 13615.0 145.064636 218278.0 146.036407 218836.0 146.059952 3187155.0 147.044037 949106.0 147.067505 595106.0 147.080032 65244.0 148.038956 10458.0 148.051727 27779.0 148.075607 115242.0 148.087799 15567.0 149.047028 20398.0 149.05957 85211.0 149.097015 8205.0 150.054855 1036363.0 150.091202 91122.0 151.062408 150267.0 151.075333 534511.0 152.070511 2344833.0 153.06958 122596.0 153.090683 25533.0 154.077866 14005.0 155.084976 65371.0 157.064743 47981.0 159.043839 11509.0 159.080765 13975.0 160.076141 78223.0 161.059631 814315.0 161.081894 100543.0 162.054718 497900.0 162.067062 36963.0 162.090912 116681.0 163.062164 107848.0 163.075272 632866.0 163.09845 223395.0 164.070251 249225.0 164.083038 16418.0 164.107254 29023.0 165.069855 634614.0 165.090836 883371.0 166.077515 10986.0 167.085327 64641.0 168.057251 13217.0 169.064987 52910.0 171.079605 14461.0 173.05957 9963.0 173.096146 7198.0 174.052536 8446.0 174.067505 135413.0 174.091217 436498.0 175.075211 187648.0 175.099045 4322496.0 176.070663 63167.0 176.106766 48526.0 177.069824 11017.0 177.09256 9643.0 178.086136 1634807.0 179.093765 1140127.0 179.106903 175813.0 180.10173 180519.0 181.06459 288063.0 182.072449 171128.0 183.080444 217439.0 187.075211 41990.0 189.09111 41001.0 190.085907 215086.0 191.090302 238610.0 191.107788 129269.0 192.056778 8761.0 192.101761 176256.0 193.064606 527951.0 193.102722 21923.0 193.121353 116589.0 194.07251 138651.0 195.080154 82327.0 196.051498 11251.0 196.087585 8781.0 197.059479 100871.0 197.095261 104368.0 198.067352 32129.0 199.075455 105204.0 200.082687 6839.0 201.090775 28843.0 203.106369 401419.0 204.115158 7788.0 205.06485 11971.0 206.116699 9105.0 207.079086 28792.0 207.125122 779000.0 208.132996 3678111.0 209.059509 211958.0 209.095413 10367.0 210.067337 507880.0 211.075104 1135122.0 212.083145 10974.0 213.054398 29258.0 213.0905 94563.0 215.10611 9017.0 218.117905 61922.0 220.132935 1770312.0 221.059357 633629.0 221.097305 24233.0 222.067047 200257.0 223.075302 120361.0 224.082779 71558.0 225.090714 792482.0 226.061966 56982.0 227.069916 160116.0 227.10733 30747.0 228.078247 15744.0 229.049103 9504.0 229.083969 7263.0 235.07515 31761.0 236.083603 14111.0 237.05452 97731.0 237.090271 66448.0 238.062012 261761.0 238.098816 14521.0 239.069717 789798.0 239.106064 595962.0 239.133987 15176.0 240.077499 43122.0 241.055267 15496.0 241.085663 287014.0 242.093384 58284.0 243.064972 14974.0 243.101212 85799.0 248.085114 7755.0 249.08989 14134.0 250.09906 33007.0 251.06958 50477.0 251.104752 9142.0 252.07753 33539.0 253.08551 1385530.0 254.057343 33809.0 254.093155 179785.0 255.064651 169520.0 255.100494 75812.0 256.072601 74169.0 256.103699 9553.0 259.096344 42598.0 265.084564 39872.0 266.092651 41161.0 267.101044 720635.0 267.137085 250794.0 268.074219 9679.0 268.108856 37034.0 269.080841 309384.0 269.115173 36225.0 270.088104 154658.0 271.095856 179280.0 271.131104 41769.0 273.111023 14270.0 281.116974 101541.0 282.093842 18877.0 282.124481 531785.0 283.096619 177562.0 283.13028 15778.0 284.105255 55298.0 285.115265 8854.0 287.127777 103524.0 295.132324 212487.0 296.140625 39104.0 297.11142 68770.0 297.148193 23631.0 297.278778 7272.0 298.119232 263698.0 299.12735 380450.0 299.162079 29134.0 300.123383 31442.0 301.142395 41271.0 312.133392 8675.0 315.156372 68552.0 327.158447 3040409.0 329.161407 8106.0 343.175232 9436.0 344.184998 16743762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116104 PEPMASS=687.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,7-diethoxy(1,2,3,4-tetrahydroisoquinolyl))-6-methoxyphenol CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1cccc(OC)c1O)NCC2 INCHI=InChI=1S/C20H25NO4/c1-4-24-17-11-13-9-10-21-19(15(13)12-18(17)25-5-2)14-7-6-8-16(23-3)20(14)22/h6-8,11-12,19,21-22H,4-5,9-10H2,1-3H3 INCHIAUX=YLSVTPWSJHSAGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116104 SCANS=13670 54.016708 2885.0 65.038963 3421.0 79.054466 16841.0 81.070412 24697.0 91.054176 18607.0 94.041367 7633.0 104.275658 4089.0 107.049431 25534.0 109.065163 26299.0 109.163597 3864.0 118.065163 26670.0 119.048981 4221.0 120.322357 3294.0 122.03624 18264.0 122.059677 4151.0 123.043983 6634.0 134.060226 24138.0 135.04393 7185.0 136.07663 4233.0 137.059769 552371.0 145.065598 3626.0 146.059906 60775.0 147.044052 21036.0 147.06781 6950.0 150.055527 12077.0 151.075623 18513.0 152.070557 57314.0 157.959778 3403.0 161.059738 20507.0 162.054169 4443.0 163.075546 21582.0 163.09816 3683.0 165.069824 6553.0 165.090958 42221.0 174.067657 7255.0 174.091476 6822.0 175.075897 11681.0 175.099136 134466.0 178.086014 48073.0 179.092865 25402.0 181.065262 3974.0 185.386551 4109.0 188.093735 3171.0 191.093185 5648.0 192.102081 5339.0 193.06485 16054.0 203.1064 4030.0 207.125244 29763.0 208.13324 103663.0 209.428238 6674.0 210.068024 5935.0 211.075226 20434.0 220.133484 29464.0 221.059875 13532.0 222.06543 4617.0 225.090393 19318.0 238.063492 3814.0 239.070297 14669.0 239.10582 14763.0 240.721802 3607.0 253.08577 48562.0 267.101349 25667.0 267.135468 11365.0 269.081573 6497.0 270.087524 6720.0 271.097137 6654.0 282.123383 26463.0 295.133881 5923.0 298.11969 14546.0 299.127838 20228.0 327.15921 36872.0 344.185455 884927.0 530.350952 3376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116105 PEPMASS=273.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(5-methyl(2-thienyl))prop-2-en-1-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C15H12O3S/c1-10-2-4-12(19-10)5-6-13(16)11-3-7-14-15(8-11)18-9-17-14/h2-8H,9H2,1H3/b6-5+ INCHIAUX=ABKGDSFSFZQWJG-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116105 SCANS=13671 50.250969 38822.0 51.355331 35548.0 53.002781 140339.0 55.01833 173716.0 55.508732 34738.0 58.995411 531853.0 59.966991 271005.0 62.01046 32534.0 65.035507 60536.0 65.039047 999961.0 65.50087 34882.0 67.01812 60078.0 68.99752 820495.0 71.01329 32751.0 79.054558 4640627.0 82.400543 34862.0 89.038757 184829.0 91.054398 196132.0 92.38443 43679.0 95.012917 622922.0 95.049408 68060.0 97.010719 579919.0 99.026451 187066.0 108.002876 81619.0 111.026299 89432.0 115.404602 41632.0 117.0336 203340.0 121.010742 84211.0 122.018951 68447.0 123.026299 38438556.0 125.023323 184406.0 127.021271 201360.0 130.087296 34015.0 135.044189 161975.0 139.039154 174842.0 145.028397 210371.0 147.044022 375905.0 149.023392 16116243.0 151.021225 83457640.0 153.069672 149697.0 163.039062 225201.0 164.999847 79376.0 171.025696 58700.0 172.034149 337929.0 172.491653 38831.0 174.228363 39959.0 175.039017 2140017.0 181.064682 152375.0 182.072449 77797.0 183.674057 36859.0 187.057266 407825.0 200.029236 220887.0 212.082855 60198.0 215.052338 652659.0 225.054108 41215.0 231.047958 46658.0 239.070724 87709.0 240.078125 46099.0 243.047104 672800.0 245.062943 302440.0 273.057709 55498112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116106 PEPMASS=404.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzimidazol-2-ylthio-6-chloro-4-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc2ccccc2[nH]1 INCHI=InChI=1S/C22H14ClN3OS/c23-14-10-11-16-15(12-14)19(13-6-2-1-3-7-13)20(21(27)24-16)28-22-25-17-8-4-5-9-18(17)26-22/h1-12H,(H,24,27)(H,25,26) INCHIAUX=PQAUGJLQCACEJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116106 SCANS=13672 66.934067 3008.0 68.859268 3319.0 78.734367 2729.0 105.044724 12922.0 116.987022 2915.0 118.052612 5371.0 119.060379 196309.0 119.070084 6591.0 122.005783 127534.0 149.016815 579457.0 150.024796 33332.0 151.031036 3526.0 167.027191 6749.0 176.360001 2896.0 190.043213 35848.0 190.065002 39703.0 191.071808 4178.0 203.072861 18331.0 207.02356 4407.0 208.033768 15967.0 211.021194 4474.0 219.068375 6584.0 220.075821 19006.0 222.037338 5311.0 223.04538 13635.0 224.025879 71948.0 226.042496 4915.0 227.049576 27567.0 233.029129 246771.0 234.036423 43479.0 235.044754 419048.0 237.033295 4433.0 238.041443 223709.0 250.031418 17221.0 251.039688 164910.0 254.036057 26918.0 255.044418 59462.0 256.052032 759709.0 267.034851 4024.0 267.996918 30849.0 270.013611 203473.0 286.008331 608435.0 329.082245 4181.0 370.074097 11439.0 404.06134 1778784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116107 PEPMASS=402.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-benzimidazol-2-ylthio-6-chloro-4-phenylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc2ccccc2[nH]1 INCHI=InChI=1S/C22H14ClN3OS/c23-14-10-11-16-15(12-14)19(13-6-2-1-3-7-13)20(21(27)24-16)28-22-25-17-8-4-5-9-18(17)26-22/h1-12H,(H,24,27)(H,25,26) INCHIAUX=PQAUGJLQCACEJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116107 SCANS=13673 57.975151 72576.0 61.987961 16079.0 78.786522 2642.0 78.924278 2638.0 82.413658 2575.0 104.306007 3321.0 106.26149 2619.0 111.528969 2728.0 117.045792 86898.0 129.936813 2382.0 129.975464 6387.0 133.040588 5196.0 136.237305 4051.0 148.01033 37649.0 149.017944 39050.0 190.065704 18683.0 207.958755 5614.0 207.981018 9241.0 224.029297 4484.0 226.043076 270937.0 252.021667 3084.0 254.038177 150087.0 256.000366 12508.0 257.006958 10500.0 308.006073 6150.0 316.088776 9683.0 327.069275 12282.0 329.342651 3112.0 342.080627 16112.0 347.049042 3285.0 348.061646 10522.0 350.049561 6210.0 352.064362 4285.0 383.033264 3124.0 383.99469 6419.0 384.037018 281584.0 402.047668 1436834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116108 PEPMASS=426.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzimidazol-2-ylthio-6-chloro-4-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc2ccccc2[nH]1 INCHI=InChI=1S/C22H14ClN3OS/c23-14-10-11-16-15(12-14)19(13-6-2-1-3-7-13)20(21(27)24-16)28-22-25-17-8-4-5-9-18(17)26-22/h1-12H,(H,24,27)(H,25,26) INCHIAUX=PQAUGJLQCACEJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116108 SCANS=13674 65.388313 2246.0 66.741402 2653.0 67.120247 2492.0 68.373383 2302.0 69.186127 2336.0 73.955833 3118.0 92.375252 2660.0 104.28817 2770.0 114.555573 2535.0 117.850807 2744.0 179.153748 2181.0 385.447632 2841.0 426.043091 1147835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116109 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116109 SCANS=13675 63.023499 13582.0 64.999107 3180.0 65.002907 66211.0 69.562927 2104.0 70.896713 2513.0 73.955063 3034.0 83.013527 27605.0 84.555519 2929.0 87.321152 2028.0 95.013573 4771.0 105.372627 2267.0 107.00602 3596.0 107.013924 86140.0 107.372917 2308.0 117.034721 17020.0 119.0504 10813.0 123.00898 11587.0 133.029999 4021.0 136.210327 3474.0 149.024261 3013.0 151.003784 167367.0 156.95462 2440.0 157.065948 3193.0 157.973755 2887.0 159.044708 9756.0 161.024994 3125.0 172.885986 16614.0 182.956268 2536.0 183.045197 13449.0 185.024979 5496.0 197.059982 3268.0 200.881699 11243.0 201.053619 2872.0 225.055756 12988.0 230.924133 3335.0 268.78418 2218.0 269.045685 279340.0 277.501678 2465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116110 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116110 SCANS=13676 65.039146 12207.0 67.018143 53247.0 68.997414 34099.0 69.033836 13769.0 75.950974 2816.0 91.054352 756381.0 94.500664 2960.0 97.028633 7300.0 104.280037 3689.0 111.007141 7218.0 118.650398 3554.0 119.049103 269345.0 121.028519 66099.0 129.018112 5996.0 141.070053 4584.0 145.02771 28560.0 152.527802 3223.0 153.018173 4591712.0 163.039215 24018.0 171.028809 51769.0 225.052841 6322.0 229.049133 19269.0 243.064972 88632.0 247.060501 5782.0 270.051178 4302.0 271.059601 5536857.0 288.924622 4131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116111 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116111 SCANS=13677 60.785999 2072.0 63.02346 15200.0 65.002876 78270.0 82.405472 2216.0 83.013672 34117.0 104.291893 2450.0 107.013847 125089.0 117.034592 15819.0 128.324524 2287.0 135.044968 2981.0 149.023941 5029.0 151.003662 244055.0 155.050705 2562.0 157.065613 10759.0 159.045563 10027.0 161.024567 4691.0 169.066727 2961.0 172.886566 23786.0 183.044724 11077.0 185.024902 12159.0 197.061447 4305.0 200.880981 18168.0 201.05574 9963.0 225.056259 13257.0 230.924026 3748.0 269.045563 368889.0 275.99884 2315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116112 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116112 SCANS=13678 55.02916 2728.0 57.88208 2737.0 64.912804 2701.0 65.038979 4568.0 67.018143 39583.0 68.997513 19379.0 69.033707 5124.0 71.407089 3035.0 72.964401 3214.0 73.951881 3050.0 84.959877 6671.0 91.05426 502754.0 119.049011 187719.0 121.028191 53145.0 129.018036 4447.0 141.070663 3849.0 145.028046 16731.0 153.018036 2992489.0 161.059296 4439.0 163.039093 12260.0 171.028763 24445.0 187.03952 3559.0 215.231689 4837.0 225.054138 6855.0 229.049408 13330.0 243.064728 57568.0 253.048401 3314.0 255.120407 4038.0 271.059509 3890262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116113 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116113 SCANS=13679 54.329262 2905.0 63.02396 2478.0 65.002876 25622.0 66.74437 2865.0 77.119682 2512.0 83.013908 10169.0 92.377548 3070.0 104.286827 3462.0 107.013863 38425.0 117.035004 4513.0 118.656647 3418.0 136.214493 3592.0 142.89743 2688.0 147.266525 2491.0 151.003494 88528.0 157.06575 3339.0 165.488342 2650.0 168.248978 2814.0 175.985535 2476.0 183.046371 4469.0 185.024612 3112.0 201.056778 6049.0 208.83075 10917.0 225.056671 14778.0 269.045746 189554.0 356.325348 2760.0 368.729462 3113.0 468.241638 3366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116114 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7,2'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-7,16-18H INCHIAUX=OFYPDAKTVZXXPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116114 SCANS=13680 65.003014 13664.0 82.414581 2983.0 83.013657 2836.0 105.52356 2439.0 107.013962 21775.0 117.034187 3402.0 118.675247 3061.0 151.003342 48958.0 151.015945 2448.0 185.425491 2876.0 225.056747 4365.0 269.045227 106375.0 269.075317 4490.0 378.98114 2513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116115 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCc2ccccc2O)cc1OC INCHI=InChI=1S/C19H23NO4/c1-23-17-9-7-14(13-18(17)24-2)11-12-20-19(22)10-8-15-5-3-4-6-16(15)21/h3-7,9,13,21H,8,10-12H2,1-2H3,(H,20,22) INCHIAUX=KUTONBDGRNESMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116115 SCANS=13681 52.512428 2842.0 53.039268 5108.0 55.018341 37125.0 58.47546 3818.0 65.039017 3378.0 66.046944 4081.0 66.742149 3958.0 67.054268 4145.0 73.95285 2980.0 77.038918 6492.0 78.046707 3367.0 79.054466 234156.0 82.778809 3323.0 91.05423 102670.0 92.062027 4055.0 93.033607 4485.0 93.070053 118209.0 95.049133 22150.0 98.060501 5462.0 103.054153 243114.0 104.061897 26234.0 104.284019 3753.0 105.069847 524552.0 107.049057 1897312.0 107.085373 18566.0 108.057114 5573.0 109.064621 17315.0 115.054153 6182.0 118.041298 81457.0 119.048927 52373.0 120.056953 78886.0 121.064697 1397332.0 122.072456 38611.0 123.043579 15649.0 123.080566 17680.0 131.048935 24567.0 132.05661 8633.0 133.064728 437237.0 134.07251 310099.0 135.043976 183077.0 135.055634 4946.0 135.068649 6612.0 135.080307 207789.0 137.059937 7205.0 137.09584 14611.0 138.067444 156469.0 138.078796 6964.0 149.048813 5037.0 149.05954 304779.0 150.067444 1977021.0 164.544571 6831.0 165.090897 7951098.0 165.640167 5661.0 180.099747 3376.0 182.117371 1995437.0 209.353271 5774.0 312.156769 13507.0 313.142609 5367.0 321.641541 4379.0 330.16922 1004635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116116 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCc2ccccc2O)cc1OC INCHI=InChI=1S/C19H23NO4/c1-23-17-9-7-14(13-18(17)24-2)11-12-20-19(22)10-8-15-5-3-4-6-16(15)21/h3-7,9,13,21H,8,10-12H2,1-2H3,(H,20,22) INCHIAUX=KUTONBDGRNESMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116116 SCANS=13682 51.853161 2074.0 58.029289 23138.0 61.98774 8998.0 71.103142 2246.0 73.955902 2840.0 82.401962 2822.0 86.71743 2467.0 92.381393 2971.0 93.034477 3105.0 97.24865 1980.0 104.290092 2961.0 116.267647 2342.0 119.050179 119199.0 121.029617 31113.0 121.0653 5353.0 122.037064 11952.0 124.016144 4072.0 136.05249 9901.0 137.024429 12211.0 146.06073 15743.0 147.045105 242564.0 154.027222 12699.0 164.071701 73278.0 191.945969 3343.0 210.237778 2191.0 213.760117 2463.0 229.799515 2478.0 243.989227 3725.0 313.132294 17201.0 328.155396 309548.0 543.464111 3124.0 574.241211 3009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116117 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCc2ccccc2O)cc1OC INCHI=InChI=1S/C19H23NO4/c1-23-17-9-7-14(13-18(17)24-2)11-12-20-19(22)10-8-15-5-3-4-6-16(15)21/h3-7,9,13,21H,8,10-12H2,1-2H3,(H,20,22) INCHIAUX=KUTONBDGRNESMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116117 SCANS=13683 92.371933 2943.0 104.281281 4146.0 118.719437 2983.0 127.461563 2635.0 136.919479 3088.0 166.70134 2410.0 167.408051 2665.0 171.04068 3962.0 204.098969 24207.0 212.30481 2965.0 220.992447 2758.0 334.141418 6610.0 337.128235 11954.0 352.151306 4370912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116118 PEPMASS=364.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-hydroxyphenyl)propanamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCc2ccccc2O)cc1OC INCHI=InChI=1S/C19H23NO4/c1-23-17-9-7-14(13-18(17)24-2)11-12-20-19(22)10-8-15-5-3-4-6-16(15)21/h3-7,9,13,21H,8,10-12H2,1-2H3,(H,20,22) INCHIAUX=KUTONBDGRNESMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116118 SCANS=13684 50.060921 2530.0 53.003639 2156.0 72.502296 2257.0 78.766541 2291.0 90.031647 2351.0 92.767807 2314.0 94.004967 2823.0 97.530586 2314.0 104.287651 2676.0 119.050453 10950.0 121.029137 3318.0 147.04512 32392.0 164.071808 9838.0 209.629684 2516.0 218.848495 2439.0 223.604431 2459.0 288.611237 2306.0 328.155121 72106.0 328.196106 3687.0 374.89801 2307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116119 PEPMASS=430.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Benzylcanadine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3cc4c(cc3C1C2)OCO4 INCHI=InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3 INCHIAUX=SKWMDAJIQZJZKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116119 SCANS=13685 53.331619 4597.0 60.526741 4542.0 65.039062 11329.0 65.04435 4610.0 65.48156 5359.0 71.993584 4416.0 79.054466 22861.0 91.05423 405097.0 93.070007 25721.0 103.054153 150383.0 105.033752 5351.0 105.069763 182743.0 107.04866 10973.0 115.054153 68663.0 117.057602 19080.0 117.069733 32670.0 118.06498 191788.0 118.634743 5742.0 119.049011 323342.0 120.080544 58614.0 121.05587 7444.0 121.064461 68825.0 129.069641 29045.0 130.064499 6939.0 131.049042 344162.0 132.0811 9241.0 134.059769 11315.0 135.04393 124907.0 136.051727 54876.0 137.059052 49268.0 141.070572 5439.0 143.049149 69586.0 143.085953 6795.0 145.064255 8331.0 146.059921 134757.0 146.072159 11035.0 147.043381 8596.0 148.051575 71831.0 148.074844 11271.0 149.059555 947501.0 150.067703 9706.0 151.075317 68003.0 159.044022 159216.0 160.050583 13613.0 160.075668 16844.0 161.046539 152441.0 161.059677 310205.0 162.068329 6073.0 163.075439 18155.0 165.070419 21009.0 165.090729 5337.0 167.08522 23065.0 169.06041 5831.0 173.058945 19101.0 174.054794 413171.0 175.061569 40328.0 175.467163 19827.0 176.070374 20423910.0 176.676666 21635.0 177.090591 10643.0 178.085892 8127.0 179.085541 62914.0 181.102188 8206.0 188.070908 46200.0 189.077652 113145.0 190.084869 31818.0 191.086105 23101.0 193.065948 6000.0 193.10257 11617.0 194.072464 12000.0 195.07991 8886.0 202.076385 7359.0 203.085526 22706.0 204.100739 9872.0 205.101105 20458.0 207.079987 109243.0 208.090103 10228.0 209.095627 7575.0 217.063217 7866.0 217.101883 7202.0 218.071945 29809.0 219.080551 59685.0 220.088867 11295.0 221.095367 41874.0 222.103683 42492.0 225.091476 7491.0 231.078857 34954.0 233.096359 46192.0 234.104233 147125.0 235.075256 153846.0 235.112122 6111.0 236.082596 6167.0 237.090851 51269.0 240.115601 6827.0 245.096481 11589.0 246.104294 8422.0 247.074173 56226.0 248.077316 8737.0 249.090454 39661.0 250.098816 210616.0 250.120865 7400.0 251.107193 7846.0 252.102234 7449.0 253.120926 7193.0 259.07428 29864.0 261.090179 55604.0 262.089569 7014.0 263.069183 11610.0 264.073822 9561.0 264.102051 86783.0 265.107849 167713.0 266.11557 7976.0 273.091156 7715.0 274.098907 6340.0 275.070343 106744.0 275.101379 6393.0 276.076172 10342.0 277.08313 50573.0 277.112091 21230.0 278.081848 36507.0 278.118011 20388.0 279.098938 38176.0 280.096954 22711.0 281.105499 16116.0 289.085175 78511.0 290.091492 26833.0 291.100342 73265.0 292.096924 146989.0 293.105438 108429.0 294.078003 14978.0 294.111786 165875.0 296.127075 31095.0 304.107208 38555.0 305.078064 7330.0 305.115112 7285.0 306.113007 125934.0 307.093903 205665.0 308.090698 90510.0 308.127655 426625.0 309.097748 52120.0 310.107269 77026.0 310.141968 6634.0 311.108948 5455.0 320.128265 9801.0 321.115479 19628.0 322.107056 476764.0 323.110779 60545.0 324.122131 293474.0 337.121643 23600.0 338.137573 905861.0 339.143433 10142.0 353.11615 21155.0 367.133942 11728.0 382.156647 18851.0 396.159943 11304.0 400.152283 38511.0 413.170227 47829.0 414.170654 45097.0 427.895355 8671.0 429.194916 6130.0 430.200317 11447446.0 432.52359 8629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116120 PEPMASS=429.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Benzylcanadine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3cc4c(cc3C1C2)OCO4 INCHI=InChI=1S/C27H27NO4/c1-29-23-9-8-19-13-21-20-15-25-24(31-16-32-25)14-18(20)10-11-28(21)22(26(19)27(23)30-2)12-17-6-4-3-5-7-17/h3-9,14-15,21-22H,10-13,16H2,1-2H3 INCHIAUX=SKWMDAJIQZJZKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116120 SCANS=13686 66.733398 2629.0 67.060226 2662.0 87.162392 3752.0 104.273354 3989.0 136.194763 4230.0 166.09137 3099.0 174.053711 2862.0 176.070602 60906.0 292.094879 39594.0 293.100006 59581.0 305.099945 14600.0 306.075073 5203.0 307.07962 15405.0 320.09079 28738.0 321.09671 143267.0 322.102875 195735.0 323.110535 61661.0 336.122345 462233.0 337.125854 1335935.0 338.133972 83783.0 413.157013 4564.0 429.188293 1268806.0 430.19989 37922.0 572.278381 3497.0 832.19635 2908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116121 PEPMASS=290.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxy-6-methylpyrimidin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1 INCHI=InChI=1S/C14H15N3O2S/c1-9-3-5-11(6-4-9)16-13(19)8-20-14-15-10(2)7-12(18)17-14/h3-7H,8H2,1-2H3,(H,16,19)(H,15,17,18) INCHIAUX=ODYNSZFZACLFPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116121 SCANS=13687 55.01836 169956.0 67.018341 51234.0 69.034073 3594.0 71.990479 23167.0 84.044594 4950.0 89.004112 3155.0 91.05455 19699.0 93.05751 30680.0 93.070007 43021.0 95.801338 3357.0 96.044548 4786860.0 96.289047 3762.0 103.054199 6801.0 105.069893 17436.0 108.080788 397519.0 117.01181 3594.0 120.080788 159418.0 126.000847 55745.0 127.032593 7003.0 133.052261 6638.0 143.02739 150919.0 146.05983 20620.0 148.075928 13014.0 155.027374 2733753.0 157.044113 4213.0 165.241348 4049.0 182.382599 5363.0 183.022308 4742770.0 183.665268 4489.0 204.241501 3234.0 236.444061 4431.0 249.109329 3647.0 272.08493 8053.0 290.095306 230047.0 296.317444 3590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116122 PEPMASS=288.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxy-6-methylpyrimidin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1 INCHI=InChI=1S/C14H15N3O2S/c1-9-3-5-11(6-4-9)16-13(19)8-20-14-15-10(2)7-12(18)17-14/h3-7H,8H2,1-2H3,(H,16,19)(H,15,17,18) INCHIAUX=ODYNSZFZACLFPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116122 SCANS=13688 52.18626 2584.0 55.159771 2425.0 57.97522 254350.0 60.538891 2680.0 66.744522 2950.0 72.975128 4276.0 80.907204 2697.0 81.045578 12563.0 86.317284 3135.0 98.833076 2367.0 104.286743 3000.0 106.066109 3345.0 107.024857 26224.0 109.040703 136772.0 114.985947 11945.0 118.656403 3570.0 125.035744 13665.0 128.023514 2545.0 131.061646 1048465.0 140.004639 3025.0 141.013 257857.0 153.013199 15315.0 154.03772 9234.0 155.028687 161078.0 180.051575 2562.0 181.007446 27489.0 214.098923 1332431.0 244.091599 3941.0 288.08139 167915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116123 PEPMASS=312.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxy-6-methylpyrimidin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1 INCHI=InChI=1S/C14H15N3O2S/c1-9-3-5-11(6-4-9)16-13(19)8-20-14-15-10(2)7-12(18)17-14/h3-7H,8H2,1-2H3,(H,16,19)(H,15,17,18) INCHIAUX=ODYNSZFZACLFPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116123 SCANS=13689 55.674259 2644.0 63.676449 2668.0 65.408501 2631.0 66.74057 2898.0 73.951637 3027.0 80.261513 2854.0 84.960129 5315.0 88.914139 2898.0 92.381844 2754.0 99.85247 2874.0 133.036804 5691.0 157.966461 2604.0 177.009293 14421.0 179.025513 21210.0 185.392334 3337.0 198.064957 2810.0 202.029816 5526.0 204.04657 4117.0 205.004181 464942.0 238.094543 13025.0 246.029953 4749.0 246.067215 4173.0 260.932465 4210.0 288.928741 19273.0 294.106781 3013.0 310.658112 3431.0 312.077393 4022702.0 313.506134 3139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116124 PEPMASS=577.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxy-6-methylpyrimidin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(C)cc(O)n2)cc1 INCHI=InChI=1S/C14H15N3O2S/c1-9-3-5-11(6-4-9)16-13(19)8-20-14-15-10(2)7-12(18)17-14/h3-7H,8H2,1-2H3,(H,16,19)(H,15,17,18) INCHIAUX=ODYNSZFZACLFPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116124 SCANS=13690 54.779079 2453.0 57.975319 21333.0 77.957031 2863.0 82.397217 3052.0 109.040627 12525.0 131.061554 112435.0 141.012772 30652.0 155.028046 24674.0 174.955688 4727.0 181.498184 3241.0 207.565811 16097.0 214.098679 158734.0 288.081299 110030.0 304.916107 4191.0 329.27417 3317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116125 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(-)-Eburnamonine ; (3a,16a)-Eburnamenin-14(15H)-one; 16-oxoeburnane; vincamone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18?,19-/m0/s1 INCHIAUX=WYJAPUKIYAZSEM-GGYWPGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116125 SCANS=13691 50.856541 3988.0 55.018269 6097.0 55.042122 6818.0 55.054771 5086.0 56.049969 49931.0 58.06554 33265.0 61.011051 18641.0 65.038918 5582.0 67.054573 63328.0 68.049843 46062.0 69.033836 6188.0 69.057472 3829.0 69.070282 16858.0 70.065483 906147.0 72.0811 30195.0 79.021698 6518.0 79.054443 62289.0 80.049667 17825.0 81.03376 8286.0 81.070023 33296.0 82.065361 63366.0 83.049347 45137.0 83.073143 202136.0 83.633881 4274.0 84.08094 786651.0 87.092796 4025.0 91.054337 29639.0 91.448967 3993.0 93.070053 55068.0 94.065376 32666.0 95.049263 22831.0 95.08551 107832.0 96.080582 37921.0 98.096359 101619.0 103.054077 4942.0 103.913887 5059.0 105.069763 44595.0 106.065193 15729.0 107.049553 4469.0 107.07296 4521.0 107.085342 118970.0 108.044243 4641.0 108.080482 32257.0 109.064819 16311.0 109.101067 3952.0 110.060226 7347.0 110.096497 48580.0 110.142227 4027.0 111.080437 57611.0 111.103828 4334.0 112.111847 33655.0 117.056831 4679.0 117.069939 35019.0 118.064781 7164.0 119.085327 32999.0 121.064636 42308.0 121.101303 5298.0 122.060028 36419.0 122.096413 112424.0 123.068207 4401.0 123.080307 42389.0 124.075607 174751.0 124.111923 107216.0 124.820343 3677.0 129.070251 8782.0 130.064713 92639.0 131.073227 40376.0 131.083099 4754.0 132.080612 146338.0 133.064575 84370.0 134.096191 74171.0 135.0802 39684.0 136.076279 9644.0 136.111969 44272.0 138.090942 48422.0 138.127777 6390.0 143.072464 5630.0 143.08577 6342.0 144.080719 664819.0 145.08812 7480.0 146.059616 8688.0 146.0961 53693.0 147.079758 19586.0 150.091156 209600.0 150.127777 4301.0 152.106903 352373.0 154.064545 5691.0 155.072937 5221.0 156.080658 59842.0 157.088333 22725.0 158.059891 63065.0 158.096313 81873.0 160.074814 5362.0 164.106415 36497.0 167.073425 23736.0 168.080444 123227.0 168.095398 7560.0 169.088379 55465.0 170.06015 62567.0 170.096252 70109.0 171.090744 29918.0 172.075241 38477.0 172.111984 67652.0 174.091858 16500.0 174.985245 16441.0 180.080139 74452.0 181.088379 126290.0 181.104568 6721.0 182.059113 15534.0 182.096466 130797.0 183.066681 8577.0 183.103958 25879.0 184.075485 172972.0 184.112076 88533.0 185.107346 15588.0 186.092636 4600.0 186.127182 8434.0 193.088654 18573.0 194.096008 68676.0 195.104218 117662.0 196.059906 4827.0 196.0755 214383.0 196.111145 122969.0 197.083328 583637.0 198.091949 101201.0 198.127396 170386.0 204.082077 5150.0 205.08754 7287.0 206.096176 41014.0 207.103317 68644.0 208.075638 21290.0 208.111816 150789.0 209.085403 31257.0 209.12085 79748.0 210.091736 194907.0 210.127441 218153.0 211.09938 75963.0 211.121964 9695.0 212.106506 233906.0 212.141861 8239.0 218.094635 5040.0 219.103485 5956.0 220.076462 28712.0 220.112411 36437.0 221.119446 43067.0 222.091217 144165.0 222.127823 126793.0 223.099014 608921.0 223.120865 30809.0 224.106613 232347.0 224.131393 419779.0 225.114655 434546.0 225.136871 20111.0 226.122284 650329.0 234.0905 61053.0 234.12915 9295.0 234.986008 31598.0 235.098892 202862.0 235.1315 19034.0 236.106949 104095.0 236.143478 209364.0 237.114578 409693.0 237.136765 20611.0 238.122299 2901842.0 238.156342 146085.0 240.139206 28480.0 246.126968 15652.0 248.107071 46589.0 248.142258 30179.0 249.114395 319294.0 250.125565 51127.0 250.157211 47616.0 251.13147 51421.0 251.156097 5833.0 252.137802 754211.0 253.169464 494116.0 260.143494 4707.0 263.129883 38956.0 264.137817 426072.0 265.134735 9812.0 266.154358 876448.0 267.149261 15318.0 267.186096 29126.0 268.167969 5188.0 277.170593 20505.0 278.153198 160278.0 280.127106 4996.0 293.874023 8518.0 294.176331 4701.0 295.179962 11389173.0 296.495972 7766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116126 PEPMASS=353.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-(2-oxo-4-propylchromen-7-yloxy)-2-phenylacetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(=O)oc2cc(OC(C(=O)OC)c3ccccc3)ccc12 INCHI=InChI=1S/C21H20O5/c1-3-7-15-12-19(22)26-18-13-16(10-11-17(15)18)25-20(21(23)24-2)14-8-5-4-6-9-14/h4-6,8-13,20H,3,7H2,1-2H3 INCHIAUX=IDYQRTRHYWQKKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116126 SCANS=13692 53.039131 37194.0 58.27943 3007.0 58.516319 2676.0 65.039093 2682.0 66.046822 2799.0 67.054482 4199.0 72.139809 2560.0 79.05439 3385.0 84.96019 4081.0 90.528084 2642.0 91.054398 210945.0 91.671806 2776.0 93.070122 50598.0 95.049156 13714.0 103.054047 3059.0 105.033638 27929.0 107.049629 3447.0 118.041153 33349.0 118.66655 3571.0 121.064812 1519514.0 123.930054 2535.0 125.667877 2660.0 131.049347 11630.0 133.064926 3470.0 135.043625 3125.0 148.051971 86192.0 149.059647 179824.0 149.073181 5775.0 150.067154 4193.0 159.081039 2934.0 161.059616 25685.0 165.070435 4146.0 167.086151 5340.0 176.08255 4782.0 187.074966 11527.0 195.080795 5863.0 204.077682 47291.0 204.095673 5068.0 205.08493 4803.0 219.117645 3947.0 222.103714 5851.0 222.803864 3215.0 247.110397 4786.0 250.097946 6675.0 263.071106 9579.0 265.121643 25516.0 292.108704 15504.0 293.116852 257151.0 294.127075 2875.0 313.202332 2715.0 321.111481 25272.0 353.138 803154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116127 PEPMASS=375.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-(2-oxo-4-propylchromen-7-yloxy)-2-phenylacetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(=O)oc2cc(OC(C(=O)OC)c3ccccc3)ccc12 INCHI=InChI=1S/C21H20O5/c1-3-7-15-12-19(22)26-18-13-16(10-11-17(15)18)25-20(21(23)24-2)14-8-5-4-6-9-14/h4-6,8-13,20H,3,7H2,1-2H3 INCHIAUX=IDYQRTRHYWQKKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116127 SCANS=13693 51.167431 2261.0 54.33614 2361.0 59.74707 2483.0 61.349731 2071.0 66.750679 2909.0 66.754433 2249.0 92.392609 3032.0 104.303833 3234.0 123.585823 2605.0 172.049713 17786.0 172.31897 2237.0 226.060043 37758.0 237.449203 2245.0 301.675049 2218.0 375.120056 1118342.0 393.130371 14010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116128 PEPMASS=351.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-(2-oxo-4-propylchromen-7-yloxy)-2-phenylacetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(=O)oc2cc(OC(C(=O)OC)c3ccccc3)ccc12 INCHI=InChI=1S/C21H20O5/c1-3-7-15-12-19(22)26-18-13-16(10-11-17(15)18)25-20(21(23)24-2)14-8-5-4-6-9-14/h4-6,8-13,20H,3,7H2,1-2H3 INCHIAUX=IDYQRTRHYWQKKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116128 SCANS=13694 56.058929 2425.0 73.966476 2732.0 92.395462 2720.0 99.477318 2333.0 108.022087 2683.0 108.990822 2515.0 121.029457 4338.0 127.024437 2379.0 130.397873 2338.0 130.99234 3634.0 146.961319 2588.0 153.37294 3237.0 172.05307 4889.0 178.992249 3701.0 180.990845 2745.0 184.053162 3955.0 199.039795 21550.0 213.019379 3850.0 216.990601 10952.0 218.073929 5114.0 219.081314 18443.0 221.550537 2366.0 224.048508 3343.0 232.052841 23134.0 232.089218 5045.0 233.060837 12666.0 234.069763 4102.0 235.112961 5723.0 242.058685 4848.0 244.984192 3800.0 245.060593 13054.0 246.069122 16458.0 247.112534 20763.0 248.047302 3797.0 248.082703 3958.0 249.056107 2998.0 250.064468 2511.0 261.055389 44739.0 262.063629 88531.0 263.072632 5944.0 263.107452 10290.0 266.985901 4141.0 275.075562 6847.0 275.105591 6080.0 276.042877 13010.0 276.077057 5069.0 289.050385 17504.0 290.058594 165411.0 290.090759 6796.0 291.068817 5347.0 291.102753 112106.0 294.05365 3203.0 310.976074 2786.0 314.811829 2834.0 318.090271 3241.0 319.097717 681492.0 330.982025 9266.0 350.988434 24482.0 351.123871 94358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116129 PEPMASS=371.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCCN=c1[nH]c(-c2ccccc2)nc2ccccc12)c1cccnc1 INCHI=InChI=1S/C22H18N4O2/c27-22(17-9-6-12-23-15-17)28-14-13-24-21-18-10-4-5-11-19(18)25-20(26-21)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,24,25,26) INCHIAUX=BXYRCDZUINXBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116129 SCANS=13695 50.015671 10508.0 51.023571 9107.0 53.002769 6116.0 67.474617 4167.0 78.034073 800135.0 80.04969 465226.0 91.054337 7840.0 96.044327 268866.0 96.051231 9719.0 102.034393 5550.0 103.053963 29754.0 104.049347 8144.0 104.286987 6172.0 105.044777 73634.0 106.028633 3957632.0 116.049431 11184.0 118.064453 5141.0 119.060318 30567.0 124.039177 4559122.0 129.044937 51702.0 140.034149 8451.0 143.060562 71615.0 145.075394 10195.0 146.070892 63461.0 150.054794 2411836.0 161.070358 66472.0 170.07077 31365.0 180.080093 45464.0 188.080963 72743.0 205.075714 3782379.0 206.083878 37250.0 207.091629 230972.0 219.089996 9846.0 220.098785 113988.0 221.106934 2097390.0 222.102295 40382.0 223.086472 6656.0 231.091599 26165.0 233.093079 44149.0 234.101791 16765.0 246.101456 17487.0 247.11084 25963.0 248.117722 9990308.0 249.131256 10380.0 303.213623 5774.0 371.149384 9229502.0 373.004547 6376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116130 PEPMASS=186.079 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCCN=c1[nH]c(-c2ccccc2)nc2ccccc12)c1cccnc1 INCHI=InChI=1S/C22H18N4O2/c27-22(17-9-6-12-23-15-17)28-14-13-24-21-18-10-4-5-11-19(18)25-20(26-21)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,24,25,26) INCHIAUX=BXYRCDZUINXBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116130 SCANS=13696 53.039082 4597.0 62.501122 3049.0 66.745087 3122.0 68.049858 19706.0 71.296333 3036.0 72.93737 3030.0 73.732071 2856.0 74.096733 3256.0 76.742393 2714.0 78.03405 77509.0 80.049713 501161.0 81.053001 5894.0 87.620842 2546.0 96.044434 348114.0 97.04792 6401.0 103.053993 6580.0 104.049393 6461.0 106.028214 3819.0 116.049469 7193.0 117.05751 6050.0 118.659271 4235.0 119.060623 4571.0 119.28833 2706.0 123.393806 3494.0 124.039238 5521644.0 124.398064 4373.0 124.563004 28003.0 125.042686 182063.0 129.04454 34411.0 140.034134 22702.0 143.060287 41789.0 146.071365 15735.0 147.054901 4245.0 161.070984 32057.0 164.447556 3265.0 170.07074 6750.0 180.081299 16503.0 186.078506 66432.0 186.580292 13522.0 188.080948 28420.0 204.081085 4458.0 205.075775 1122747.0 206.079361 98125.0 207.091599 127055.0 208.0952 13611.0 212.33168 4233.0 219.090912 4123.0 220.09906 71319.0 221.10701 769141.0 222.110275 69389.0 233.094116 14185.0 246.101791 6469.0 247.109253 7473.0 248.117844 3570063.0 249.120819 347484.0 306.929016 3077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116131 PEPMASS=369.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCCN=c1[nH]c(-c2ccccc2)nc2ccccc12)c1cccnc1 INCHI=InChI=1S/C22H18N4O2/c27-22(17-9-6-12-23-15-17)28-14-13-24-21-18-10-4-5-11-19(18)25-20(26-21)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,24,25,26) INCHIAUX=BXYRCDZUINXBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116131 SCANS=13697 55.165421 2362.0 62.909031 2365.0 67.917297 2127.0 78.034653 23517.0 81.02153 3417.0 94.029823 31332.0 122.024834 1390427.0 136.224335 2771.0 141.382111 2303.0 164.927689 2665.0 240.895538 2519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116132 PEPMASS=405.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-phenylquinazolin-4-yl)amino]ethyl pyridine-3-carboxylate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCCN=c1[nH]c(-c2ccccc2)nc2ccccc12)c1cccnc1 INCHI=InChI=1S/C22H18N4O2/c27-22(17-9-6-12-23-15-17)28-14-13-24-21-18-10-4-5-11-19(18)25-20(26-21)16-7-2-1-3-8-16/h1-12,15H,13-14H2,(H,24,25,26) INCHIAUX=BXYRCDZUINXBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116132 SCANS=13698 63.012909 2441.0 79.328194 2519.0 82.409149 2955.0 92.388611 3373.0 104.296089 3382.0 106.166069 2695.0 122.024818 157596.0 128.661209 2701.0 145.018524 2688.0 163.984772 2674.0 200.880661 3754.0 201.901703 2521.0 209.162308 4458.0 268.869019 4393.0 303.244965 3091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116133 PEPMASS=270.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1ccccc1)NCC2 INCHI=InChI=1S/C17H19NO2/c1-19-15-10-13-8-9-18-17(12-6-4-3-5-7-12)14(13)11-16(15)20-2/h3-7,10-11,17-18H,8-9H2,1-2H3 INCHIAUX=GZGZWZVAJDFXJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116133 SCANS=13699 63.023609 5650.0 65.038933 161847.0 75.044289 69305.0 79.054497 65876.0 90.04673 8095.0 90.824478 4242.0 90.830017 5430.0 91.054298 7334180.0 92.393929 4346.0 93.069687 3781.0 95.048859 9058.0 103.053741 32579.0 104.062027 6248.0 105.069794 298915.0 106.065033 337163.0 107.048828 43011.0 108.056686 7075.0 108.080551 4483.0 109.064987 8536.0 110.036308 14531.0 115.054108 1002776.0 117.057297 16811.0 117.069656 66239.0 118.064827 54548.0 119.049026 102429.0 120.057037 3817.0 121.055367 3739.0 121.064796 44128.0 123.044151 9175.0 125.059486 30242.0 128.06221 7529.0 129.069733 64729.0 130.040833 5681.0 130.064835 9585.0 131.049469 9616.0 132.045242 7359.0 132.056915 30496.0 132.080475 64955.0 133.064621 55358.0 134.060745 8739.0 134.072342 26584.0 135.043701 31715.0 135.06842 8832.0 135.080338 21846.0 136.05159 46194.0 136.07576 80027.0 136.234528 4617.0 137.05957 78523.0 138.067154 50490.0 141.069489 9335.0 145.064743 24861.0 146.059784 176677.0 147.043976 8156.0 147.067825 28822.0 148.052475 5953.0 148.075607 9031.0 149.059692 21954.0 150.067337 270444.0 151.075089 238326.0 152.061951 9271.0 152.082855 8243.0 153.069977 5569.0 160.041199 3436.0 160.052383 59660.0 160.075302 69843.0 161.061066 54201.0 161.083252 489651.0 162.054138 5777.0 162.067398 26923.0 162.090561 4818.0 163.076004 7317.0 164.070343 1623006.0 165.070496 48802.0 165.090775 592230.0 166.077133 82205.0 167.085327 66315.0 175.075302 120794.0 176.069885 17353.0 177.077988 26237.0 178.076889 185634.0 179.094543 1457749.0 180.094177 4420.0 181.064178 25561.0 181.100372 29797.0 182.07251 7407.0 183.080139 19500.0 188.083084 23469.0 189.070068 8297.0 190.075333 11348.0 191.084717 72199.0 192.102341 95749.0 193.063599 14720.0 193.101364 46885.0 194.072281 148902.0 195.080093 221564.0 196.087982 34814.0 197.095612 16151.0 198.102097 4497.0 205.064972 18864.0 206.072205 104212.0 207.080124 845895.0 208.08786 92699.0 209.060486 8144.0 209.095764 244282.0 210.103683 120913.0 211.075394 47081.0 211.111526 5635.0 212.082779 6950.0 219.080063 7041.0 220.089096 7697.0 221.095581 205356.0 222.103516 1947392.0 223.074966 214835.0 223.102798 6586.0 223.111282 15735.0 224.083817 31349.0 225.090836 35460.0 226.098389 66399.0 227.10582 65306.0 233.006836 4444.0 237.090652 84895.0 238.098358 464600.0 238.120865 20091.0 239.105957 86010.0 241.121826 392721.0 244.393311 4462.0 251.10643 48504.0 253.121796 2232233.0 269.006256 4973.0 270.148224 6301947.0 271.297394 6093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116134 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-1-(methylethoxy)-4-(1,2,3,4-tetrahydrobeta-carbolinyl)benzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OC(C)C INCHI=InChI=1S/C21H24N2O2/c1-13(2)25-18-9-8-14(12-19(18)24-3)20-21-16(10-11-22-20)15-6-4-5-7-17(15)23-21/h4-9,12-13,20,22-23H,10-11H2,1-3H3 INCHIAUX=KQCQEDQQQAKBDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116134 SCANS=13700 58.135231 3979.0 66.046593 4962.0 71.049522 10564.0 77.895172 4270.0 79.054337 7652.0 81.070213 7217.0 91.05455 19861.0 92.370979 5547.0 94.041344 32304.0 99.044319 5442.0 103.054314 4336.0 104.275574 5260.0 107.049187 6094.0 111.044128 6697.0 115.054268 21804.0 117.057411 17057.0 117.069603 23448.0 118.065514 5429.0 121.065086 34537.0 122.036163 136734.0 125.059883 9112.0 130.065063 262463.0 131.073212 5348.0 133.06485 7313.0 137.059708 3520118.0 142.065048 77313.0 143.072998 94199.0 144.080734 780345.0 146.03624 72947.0 149.059586 25546.0 149.096069 9695.0 152.070465 85257.0 154.064926 212609.0 156.067963 63499.0 158.059341 6288.0 159.091705 6451.0 161.059662 253367.0 165.070038 6073.0 167.072693 48382.0 168.08078 15252.0 170.058319 4364.0 170.08374 6266.0 171.091583 516239.0 172.111984 194924.0 172.128799 7459.0 177.091064 57879.0 178.076935 6947.0 178.729523 4371.0 179.086548 78879.0 179.10643 1001226.0 180.080658 549176.0 181.088654 41679.0 189.069077 46842.0 190.064423 4783.0 191.072723 520683.0 192.080658 361875.0 193.065552 6216.0 193.087952 7175.0 194.05954 5391.0 194.096466 54140.0 194.117523 41351.0 195.086014 4085.0 195.104263 37975.0 204.080475 152940.0 205.088409 292533.0 206.096344 1835348.0 207.080429 40281.0 207.102676 9380.0 208.075424 118722.0 209.08371 67215.0 216.080566 66753.0 217.088272 138668.0 218.075363 6793.0 218.096298 266652.0 219.067352 351408.0 220.075577 548241.0 221.082977 85533.0 222.069626 6120.0 222.091202 184379.0 223.098923 205736.0 224.106491 7204.0 225.090454 6623.0 232.0755 111121.0 233.083298 454015.0 234.091095 1387995.0 235.077026 6630.0 235.098846 193535.0 236.070328 744011.0 237.078125 806184.0 238.122009 5997.0 239.10376 5044.0 245.083435 10512.0 246.091125 250841.0 247.098984 69963.0 248.069611 19125.0 248.107025 114706.0 249.081573 19302.0 249.115875 14879.0 250.055878 10145.0 250.085983 625308.0 251.093826 1815066.0 252.101608 3384475.0 260.107178 24785.0 261.079224 6949.0 262.085754 127144.0 263.093811 211837.0 264.101532 103910.0 265.109436 31255.0 266.117249 5146497.0 269.873871 4601.0 276.101562 26865.0 278.117188 431202.0 280.104401 5398.0 294.148346 3070195.0 295.144501 29104.0 308.16394 2431449.0 320.163879 1228797.0 337.190796 853559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116135 PEPMASS=403.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-chlorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C25H23ClN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=BYZPHLHEULUCKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116135 SCANS=13701 60.538349 3986.0 63.023319 4790.0 65.038933 5270.0 71.355667 3620.0 78.047043 4028.0 82.397858 4492.0 89.038406 46027.0 91.054367 116406.0 93.069893 27244.0 96.053093 3687.0 98.999237 15041.0 103.054169 17020.0 104.049759 5821.0 105.070152 6593.0 106.040878 6414.0 106.064484 5156.0 107.048683 7203.0 109.064034 7614.0 115.054283 55987.0 116.049652 4112.0 117.069763 8477.0 121.06472 1330589.0 123.238136 3732.0 124.654663 3883.0 125.015213 6617502.0 127.012077 74294.0 128.061752 15902.0 129.069733 134723.0 130.065109 89696.0 132.056396 4961.0 133.064636 31870.0 135.079834 6037.0 142.064941 74775.0 143.07251 19738.0 144.080673 772931.0 145.064514 41021.0 147.080582 80655.0 154.041672 1139232.0 156.080704 251649.0 156.095276 8953.0 158.072556 4160.0 158.095718 8600.0 160.075836 14377.0 178.077042 5234.0 180.08075 27930.0 180.255707 3439.0 181.088684 5096.0 192.080383 50827.0 193.089005 53126.0 194.072571 20419.0 202.07663 6535.0 204.080292 131447.0 205.087799 43693.0 206.09613 162360.0 207.10405 189217.0 208.087952 23622.0 209.095566 8287.0 217.088425 167028.0 218.074097 23073.0 218.09613 503701.0 219.085159 3500.0 219.103851 176508.0 220.075485 195634.0 220.111679 5945.0 221.082962 63966.0 221.118179 13006.0 223.11116 19553.0 230.096878 8525.0 231.058914 5171.0 231.104248 4258.0 232.111084 25025.0 233.083206 31182.0 233.09317 25920.0 234.063797 8786.0 234.090866 303199.0 235.098801 826840.0 236.106659 628601.0 246.091125 8545.0 247.097931 6227.0 248.078842 7918.0 248.106735 158224.0 249.115219 78805.0 250.122314 5606519.0 254.072296 6599.0 262.121704 58851.0 264.137848 1152599.0 266.971863 4790.0 268.088287 22473.0 272.083801 42822.0 275.11554 13462.0 305.772461 4503.0 360.117371 13301.0 374.126587 6684.0 386.127502 4557.0 402.341553 3987.0 403.156281 487748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116136 PEPMASS=401.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-chlorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C25H23ClN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=BYZPHLHEULUCKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116136 SCANS=13702 50.589748 2063.0 54.399429 2252.0 73.968147 2903.0 83.087502 2547.0 92.398933 2935.0 118.675926 2929.0 136.236542 2400.0 198.507462 2738.0 202.250717 2606.0 208.514709 9572.0 231.07074 4621.0 232.076797 274761.0 233.084641 116558.0 248.107697 34371.0 266.985321 5637.0 278.987457 2473.0 316.983643 3651.0 400.984863 10442.0 401.142273 168434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116137 PEPMASS=437.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{2-[(4-chlorophenyl)methyl](1,2,3,4-tetrahydrobeta-carbolinyl)}-4-methoxyben zene CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C25H23ClN2O/c1-29-20-12-8-18(9-13-20)25-24-22(21-4-2-3-5-23(21)27-24)14-15-28(25)16-17-6-10-19(26)11-7-17/h2-13,25,27H,14-16H2,1H3 INCHIAUX=BYZPHLHEULUCKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116137 SCANS=13703 66.760391 2698.0 73.972328 3055.0 82.80188 2138.0 118.685722 2770.0 121.91114 2354.0 136.244934 2839.0 157.741943 2901.0 158.173691 2849.0 164.927933 3805.0 223.184082 2238.0 266.987183 4089.0 392.246277 2493.0 394.505096 2631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116138 PEPMASS=241.157 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Emetine dihydrochloride hydrate CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18?,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-PMYVHTNPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116138 SCANS=13704 55.054642 21857.0 56.0499 81723.0 56.965199 20355.0 61.010792 4782.0 67.054543 19382.0 68.049873 35881.0 69.069923 5033.0 70.065437 17587.0 71.952133 28373.0 78.046532 4573.0 79.054359 107604.0 79.059113 6196.0 80.049637 21604.0 81.070084 16660.0 82.065338 38025.0 83.085602 41360.0 83.148712 4235.0 84.08091 149674.0 84.959824 2978700.0 85.021873 3631.0 91.054352 103398.0 92.377007 5256.0 93.069923 46823.0 94.065392 36646.0 95.048988 5835.0 95.073158 5269.0 96.080498 15983.0 102.970047 313857.0 103.053947 88287.0 104.062317 13586.0 104.284157 3908.0 105.032898 4504.0 105.069687 278700.0 106.065018 5142.0 106.072807 7188.0 107.049103 85520.0 107.085327 16265.0 108.055893 3622.0 108.080559 77024.0 109.064583 6484.0 109.088364 25133.0 110.096268 873612.0 111.099617 26130.0 112.112099 7498.0 115.054497 30507.0 117.069542 33706.0 118.0411 41162.0 118.063957 4064.0 119.04924 38163.0 119.085579 58154.0 120.057053 40734.0 120.08046 4444.0 120.980766 41551.0 121.064697 83112.0 121.088333 5654.0 122.072113 19954.0 122.096489 27956.0 123.080589 4707.0 124.111679 19808.0 125.986008 20722.0 128.061722 19431.0 129.069565 40025.0 131.049118 28839.0 131.07373 5580.0 131.08522 29115.0 132.044479 8841.0 132.056564 30724.0 133.064575 224249.0 134.072662 133807.0 134.095779 28333.0 134.978561 60139.0 135.043747 106808.0 135.080307 90489.0 136.112152 26027.0 136.207947 4969.0 136.584976 5076.0 137.05954 18993.0 137.095657 5958.0 141.069855 37093.0 142.077515 17714.0 143.048965 23314.0 143.084946 25562.0 144.057343 27409.0 145.06488 41286.0 146.059845 13890.0 146.071976 38185.0 147.067444 35639.0 147.079971 167155.0 147.949814 8440.0 148.075119 22015.0 149.059647 43383.0 149.095184 5013.0 150.067322 859518.0 151.074844 121401.0 152.082001 16832.0 152.989197 37994.0 153.069885 4212.0 155.084778 7845.0 157.064346 36534.0 157.076172 4819.0 157.100998 4980.0 158.071503 16632.0 159.066879 12936.0 159.080215 113713.0 160.075043 64834.0 160.087997 52493.0 161.059341 79404.0 161.08226 18420.0 161.095795 6743.0 162.066711 17833.0 162.090393 34074.0 162.973312 733547.0 163.061798 9859.0 163.075134 138776.0 163.098297 6153.0 164.069519 12942.0 164.082794 61582.0 165.09079 2349621.0 165.960617 4621.0 166.093979 115707.0 169.064606 53997.0 170.07225 32021.0 171.065109 7474.0 171.0802 141404.0 172.088501 26906.0 173.059738 60170.0 173.0952 18525.0 174.067001 21929.0 174.091095 14897.0 175.075089 358596.0 176.083389 456725.0 177.091965 155708.0 178.084335 15411.0 178.099564 7259.0 179.091904 8220.0 179.106323 17591.0 180.983841 1671270.0 183.080795 6931.0 185.095535 20391.0 186.103287 19650.0 187.075134 51995.0 187.112854 3969.0 188.082123 23002.0 188.106735 5193.0 189.076294 25229.0 189.090424 51110.0 189.111237 7166.0 190.099838 466475.0 191.108154 114166.0 192.10144 1122898.0 193.104843 58245.0 194.116821 52065.0 198.103714 4587.0 198.994171 156555.0 199.075256 5817.0 199.110931 25394.0 201.09079 131678.0 202.097717 58815.0 202.120667 9491.0 203.090576 14544.0 203.106354 24124.0 203.999664 80932.0 204.101166 24995.0 205.108871 102898.0 206.115891 21122.0 209.620651 7845.0 210.611069 5833.0 211.022736 7059.0 211.112762 4882.0 213.09166 4893.0 214.097809 18488.0 214.120865 15347.0 215.1073 31824.0 216.099274 5593.0 216.628769 16182.0 217.107071 5010.0 217.132309 16977.0 217.636749 18122.0 218.117233 45161.0 219.634293 18848.0 220.133377 46060.0 224.626419 36032.0 225.131073 1786019.0 225.632599 255622.0 225.658203 4930.0 226.643021 32650.0 227.105591 14504.0 227.144943 4533.0 228.100861 20801.0 229.12114 22283.0 230.116867 43846.0 230.128601 38123.0 231.124588 18872.0 232.13446 18806.0 232.642899 2917194.0 233.14447 462847.0 233.643265 7050.0 240.137848 14459.0 240.98735 34929.0 241.066864 22156.0 241.156067 560718.0 241.657898 82588.0 242.119049 22339.0 242.152786 8778.0 244.13295 40987.0 245.154404 7989.0 246.148224 413594.0 247.150742 37254.0 254.153397 4739.0 256.131958 79824.0 256.163605 7006.0 257.137909 7950.0 258.147064 31350.0 260.163147 19893.0 266.15274 4420.0 268.168488 6205.0 270.148468 55741.0 272.164337 38941.0 274.179443 286982.0 275.182892 31651.0 284.163605 52923.0 285.170746 90550.0 286.177948 21226.0 288.194916 15498.0 300.194885 79689.0 317.221985 58232.0 392.22113 15605.0 404.217407 4908.0 406.233917 16043.0 408.252197 6348.0 420.211365 4209.0 422.230469 4589.0 434.23172 48388.0 436.247101 59198.0 437.247803 5937.0 450.266602 31018.0 452.278046 362840.0 453.282776 49972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116139 PEPMASS=481.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Emetine dihydrochloride hydrate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18?,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-PMYVHTNPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116139 SCANS=13705 55.054649 52090.0 56.04974 3980.0 60.674549 4561.0 62.447029 3343.0 67.054672 21192.0 69.070213 8532.0 73.95446 3345.0 79.054337 6478.0 80.049583 8535.0 81.069946 7277.0 82.065292 40239.0 83.085838 5207.0 84.080818 14005.0 91.054207 21952.0 93.069901 15003.0 95.085564 16242.0 96.340813 3375.0 103.054207 7162.0 104.288132 4081.0 105.069603 46289.0 107.048958 15749.0 107.085274 5476.0 110.096123 6169.0 112.020317 3612.0 115.054131 5227.0 117.069656 31736.0 118.660271 4868.0 119.048927 4091.0 119.085037 14550.0 121.064796 58342.0 122.072342 3672.0 122.096359 6217.0 125.931107 3118.0 128.061676 4777.0 129.069733 6945.0 130.064453 7382.0 131.048996 18516.0 131.072983 30603.0 131.083252 5783.0 132.057236 5607.0 132.081024 5146.0 133.064728 38656.0 134.072327 16068.0 135.043533 6057.0 135.080048 30514.0 136.050842 4816.0 137.059448 15240.0 144.057343 5327.0 145.064377 30338.0 146.059845 17503.0 146.072067 103879.0 146.092758 3916.0 147.067368 96377.0 147.080292 36508.0 148.075653 29720.0 148.086853 5480.0 149.059158 28521.0 149.096298 7426.0 150.067352 130013.0 151.075089 106220.0 152.082382 4814.0 157.064926 3318.0 158.072433 18350.0 159.06723 5215.0 159.080231 32265.0 160.07489 18648.0 160.087936 116584.0 161.060089 27266.0 161.083191 53153.0 161.096024 6140.0 162.053787 4387.0 162.068039 31022.0 162.091003 103930.0 163.061707 5591.0 163.074982 15192.0 163.099182 27053.0 164.083115 92997.0 165.090775 704464.0 171.079758 7391.0 172.087845 15880.0 173.059433 5224.0 173.082352 14517.0 173.097275 5779.0 174.052673 5927.0 174.068146 30487.0 174.090881 23723.0 175.075882 39170.0 175.098434 8013.0 176.069717 85650.0 176.08316 95781.0 177.091324 326457.0 178.098679 18204.0 179.093399 16121.0 179.10733 121726.0 185.096603 7964.0 186.090073 5965.0 187.098419 4797.0 188.082581 44626.0 188.106842 14984.0 189.073532 4448.0 189.09201 62463.0 189.111359 5566.0 190.085358 260704.0 191.091614 33946.0 191.109222 90682.0 192.101471 437310.0 193.121368 8202.0 194.11731 110522.0 197.096527 8376.0 198.104553 4573.0 199.111923 5097.0 200.105789 4255.0 201.090958 64107.0 201.110291 5883.0 202.10083 8613.0 202.121857 80018.0 203.10817 66249.0 204.10054 41939.0 205.109146 237943.0 206.117203 116569.0 211.111282 15577.0 212.105759 5661.0 213.090912 8750.0 214.1203 38847.0 215.106064 19642.0 215.130188 4008.0 216.099625 36962.0 217.106613 35178.0 218.11647 52327.0 220.132645 37034.0 226.134811 16631.0 227.106277 5655.0 228.099274 44291.0 228.138123 11894.0 229.122238 6062.0 230.116928 348959.0 231.124496 86580.0 232.132599 8958.0 240.137253 19575.0 242.117111 53743.0 242.152481 5228.0 243.124451 24015.0 244.132645 145484.0 245.153839 8764.0 246.1483 1381897.0 247.108948 5274.0 254.118073 4980.0 254.151566 5482.0 256.132599 83086.0 256.166595 6686.0 257.143677 21814.0 258.148163 121686.0 270.148163 76835.0 272.163666 203076.0 272.854889 3742.0 273.167572 5989.0 274.179291 381004.0 284.163116 29857.0 286.179718 84107.0 288.195679 19183.0 298.179413 5788.0 300.19519 23400.0 404.221191 16750.0 406.237244 21389.0 418.233063 17471.0 420.213531 5652.0 434.232025 32680.0 435.267242 4142.0 436.247498 77482.0 446.237793 8830.0 448.246124 75291.0 462.260834 4345.0 464.2789 81339.0 465.274689 38943.0 466.280548 6768.0 479.287567 15766.0 481.305115 4351841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116140 PEPMASS=457.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-4-oxochromen-3-yl 4-chlorobenzenesulfonate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C23H17ClO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=AGXMZNFWRRKRCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116140 SCANS=13706 50.015598 4697.0 51.023418 4950.0 56.456928 3593.0 64.031181 3808.0 65.039307 3660.0 73.962624 5073.0 81.849327 3872.0 82.405479 4473.0 86.999893 34425.0 88.189072 4212.0 92.386597 6139.0 92.524773 4088.0 94.041458 26852.0 105.033447 18632.0 121.018379 8662.0 121.028313 231765.0 129.010498 8262.0 133.028366 6051.0 134.036194 77647.0 136.224411 4835.0 139.005722 29146.0 141.07016 22703.0 152.062149 10181.0 161.022522 6703.0 169.064514 37353.0 170.072861 8350.0 174.961853 8588.0 181.064545 251786.0 197.059525 959168.0 198.067551 34390.0 209.059509 18528.0 225.054367 683084.0 226.06218 1491961.0 237.054306 415526.0 239.068176 4909.0 252.01326 6545.0 253.049255 9217508.0 254.0569 5227522.0 280.866577 6949.0 281.08017 422183.0 282.088135 7708893.0 283.315887 6145.0 457.049652 1744344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116141 PEPMASS=479.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-4-oxochromen-3-yl 4-chlorobenzenesulfonate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C23H17ClO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=AGXMZNFWRRKRCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116141 SCANS=13707 62.579842 3310.0 86.256264 3897.0 130.48999 3810.0 136.210358 4749.0 157.971924 4211.0 197.059143 18377.0 208.344788 18883.0 225.053909 58871.0 253.084579 9543.0 275.030853 111562.0 276.037109 6230.0 302.690948 5168.0 303.067017 5541.0 304.070129 15227879.0 305.458069 5730.0 322.078827 42806.0 345.096436 92277.0 479.031799 1001077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116142 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-Dimethyl-4-hydroxycoumarin CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c(C)c(O)c2c1 INCHI=InChI=1S/C11H10O3/c1-6-3-4-9-8(5-6)10(12)7(2)11(13)14-9/h3-5,12H,1-2H3 INCHIAUX=NNJOEAKMUSWNRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116142 SCANS=13708 55.01828 50975.0 55.934792 4770.0 65.038948 28839.0 67.054604 13716.0 69.033768 20605.0 71.930328 3710.0 72.937477 23927.0 73.588318 3867.0 78.046516 3842.0 79.04921 4412.0 79.054466 145549.0 83.012978 3715856.0 85.883163 3285.0 90.947723 6538.0 91.054321 1083605.0 93.069908 64216.0 94.871719 3452.0 95.049057 6522.0 103.054077 84013.0 104.061852 57637.0 105.034462 4252.0 105.069923 81656.0 107.049057 232394.0 107.057297 7478.0 107.085518 115180.0 109.064621 62901.0 113.963692 38172.0 115.054161 127529.0 116.061707 4144.0 117.069771 815717.0 119.085457 1236996.0 121.064781 23807.0 122.969292 12926.0 128.061798 80848.0 129.05864 6541.0 129.069733 203939.0 131.048721 26426.0 131.973572 7248.0 132.056808 403856.0 133.064926 4367.0 135.0439 1349382.0 135.080246 317628.0 136.46167 5376.0 145.064682 90350.0 147.080215 141504.0 148.052078 4827.0 148.977158 5605.0 149.955551 6429.0 153.054306 67003.0 155.060089 7558.0 163.07518 13128.0 173.058838 39654.0 176.046204 5869.0 189.05397 12895.0 190.388351 5676.0 191.070007 10692826.0 191.754715 7734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116143 PEPMASS=189.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6-Dimethyl-4-hydroxycoumarin CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c(C)c(O)c2c1 INCHI=InChI=1S/C11H10O3/c1-6-3-4-9-8(5-6)10(12)7(2)11(13)14-9/h3-5,12H,1-2H3 INCHIAUX=NNJOEAKMUSWNRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116143 SCANS=13709 52.880421 1998.0 60.551071 2019.0 74.994171 2248.0 103.450333 2803.0 130.042465 13087.0 136.238495 2295.0 142.916214 2201.0 144.898605 2833.0 145.065948 321566.0 160.892334 4442.0 176.518906 1991.0 189.055832 227898.0 192.656372 2276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116144 PEPMASS=379.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6-Dimethyl-4-hydroxycoumarin CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c(C)c(O)c2c1 INCHI=InChI=1S/C11H10O3/c1-6-3-4-9-8(5-6)10(12)7(2)11(13)14-9/h3-5,12H,1-2H3 INCHIAUX=NNJOEAKMUSWNRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116144 SCANS=13710 77.327309 2429.0 85.530403 2183.0 118.966026 12705.0 145.065689 79295.0 146.9478 3010.0 146.961105 101463.0 174.955795 109005.0 189.055649 111817.0 210.057724 4960.0 216.379089 2842.0 221.975632 2320.0 242.943863 26091.0 251.879669 2249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116145 PEPMASS=413.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(6-quinolyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3ccc4ncccc4c3)cc2)c1 INCHI=InChI=1S/C25H20N2O4/c1-30-21-13-19(14-22(15-21)31-2)24(28)16-5-7-17(8-6-16)25(29)27-20-9-10-23-18(12-20)4-3-11-26-23/h3-15H,1-2H3,(H,27,29) INCHIAUX=LDAFOPLSIOLGOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116145 SCANS=13711 51.198059 3447.0 53.039059 13047.0 73.967628 2982.0 79.017891 5089.0 79.054428 7757.0 81.070183 5132.0 86.347031 2863.0 91.054398 16470.0 92.025833 3644.0 94.041351 7222.0 99.947517 3343.0 105.033417 46577.0 107.012611 13444.0 108.041603 3163.0 109.064629 26553.0 117.05732 40798.0 118.065163 49824.0 121.028061 4187.0 122.036057 17004.0 125.059868 8032.0 131.426407 3655.0 132.020172 24826.0 134.420593 3487.0 135.055267 6658.0 136.015381 110431.0 141.070404 4567.0 143.059998 24578.0 144.06781 74543.0 145.075714 43583.0 146.059906 940723.0 153.018295 19298.0 153.069458 13146.0 155.048401 5000.0 165.054489 246623.0 168.04126 18710.0 168.056168 7583.0 171.055008 95563.0 171.08049 15816.0 181.064346 7295.0 183.043503 14271.0 184.051941 25527.0 185.059601 3778.0 187.038818 6104.0 195.04451 3832.0 197.059647 6756.0 198.06691 13082.0 199.075348 15783.0 201.054764 4335.0 204.080429 105436.0 211.03862 384780.0 212.046188 62406.0 213.054703 19845.0 216.041046 12717.0 218.083466 13864.0 219.090714 46340.0 225.054459 92465.0 226.062119 26609.0 227.069839 139111.0 228.041779 4739.0 230.057114 23724.0 237.066483 3710.0 239.033447 180399.0 241.084213 6483.0 242.05658 14228.0 244.03598 4007.0 247.086472 49384.0 253.050171 27741.0 255.064651 394511.0 259.060547 10671.0 269.0802 56662.0 275.081177 79688.0 278.068054 50070.0 280.082306 5182.0 293.091339 27431.0 294.099091 3733.0 321.33725 3262.0 354.099091 6121.0 355.105988 31521.0 367.108459 3978.0 369.12262 1463984.0 382.094177 7090.0 383.101746 1751669.0 397.117584 119673.0 398.127686 15811.0 413.148743 3044732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116146 PEPMASS=411.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(6-quinolyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3ccc4ncccc4c3)cc2)c1 INCHI=InChI=1S/C25H20N2O4/c1-30-21-13-19(14-22(15-21)31-2)24(28)16-5-7-17(8-6-16)25(29)27-20-9-10-23-18(12-20)4-3-11-26-23/h3-15H,1-2H3,(H,27,29) INCHIAUX=LDAFOPLSIOLGOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116146 SCANS=13712 52.805199 3220.0 57.81073 3643.0 67.018173 3639.0 79.018494 14745.0 94.445793 3117.0 95.013588 19569.0 97.029518 3634.0 104.263161 2950.0 107.013908 58804.0 107.131729 2973.0 108.021469 53513.0 109.029663 4082.0 115.055252 4100.0 118.68763 3472.0 121.029404 14445.0 123.009087 34747.0 125.024384 74576.0 127.055069 7430.0 135.008774 290553.0 136.251038 4306.0 139.054932 5619.0 143.04985 69043.0 143.061447 73339.0 144.045258 6864.0 145.029663 29302.0 145.065506 15259.0 147.045395 5558.0 154.042725 6595.0 154.711334 3705.0 155.050262 66460.0 157.029129 4753.0 158.021988 3563.0 158.037201 18540.0 159.044678 18193.0 161.024521 4407.0 167.050171 96503.0 167.064774 5696.0 169.041199 118009.0 170.037064 19306.0 171.04512 148143.0 173.023712 19488.0 173.060791 4844.0 182.037125 96780.0 182.680099 4153.0 183.045074 255568.0 185.0242 18200.0 186.031754 31468.0 187.039948 139236.0 193.029266 6537.0 195.045013 6962.0 197.024567 57656.0 197.059647 5737.0 198.031998 39679.0 199.040405 57498.0 201.018463 4558.0 210.031738 77192.0 211.039963 633981.0 213.019318 51720.0 214.027115 72794.0 215.034622 42985.0 217.077072 5331.0 225.01767 7489.0 225.055634 83332.0 226.027145 26927.0 227.034515 23774.0 229.048279 4033.0 241.087158 69102.0 242.022537 18179.0 243.065857 15640.0 269.045044 6786.0 335.082886 3312.0 338.082825 4201.0 351.077942 6117.0 352.084259 54231.0 353.095093 22687.0 354.357666 3434.0 362.373596 3645.0 367.108856 89222.0 379.074127 13520.0 380.080109 120727.0 381.08786 1175199.0 395.103333 153680.0 396.110809 33368.0 411.134888 3896091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116147 PEPMASS=447.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(6-quinolyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3ccc4ncccc4c3)cc2)c1 INCHI=InChI=1S/C25H20N2O4/c1-30-21-13-19(14-22(15-21)31-2)24(28)16-5-7-17(8-6-16)25(29)27-20-9-10-23-18(12-20)4-3-11-26-23/h3-15H,1-2H3,(H,27,29) INCHIAUX=LDAFOPLSIOLGOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116147 SCANS=13713 52.327202 2087.0 56.181042 2325.0 70.714409 2362.0 99.310722 2428.0 104.319229 3123.0 107.013832 2513.0 135.008514 10808.0 143.060974 10364.0 146.961105 41167.0 169.04097 11356.0 171.045639 5090.0 174.956055 38802.0 183.045059 5258.0 184.114685 2666.0 185.024872 3297.0 211.039948 19732.0 241.087509 9777.0 242.942459 20719.0 287.947906 2625.0 367.109802 4147.0 380.081146 9319.0 381.087952 97625.0 395.101166 13140.0 411.134857 284507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116148 PEPMASS=435.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(6-quinolyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3ccc4ncccc4c3)cc2)c1 INCHI=InChI=1S/C25H20N2O4/c1-30-21-13-19(14-22(15-21)31-2)24(28)16-5-7-17(8-6-16)25(29)27-20-9-10-23-18(12-20)4-3-11-26-23/h3-15H,1-2H3,(H,27,29) INCHIAUX=LDAFOPLSIOLGOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116148 SCANS=13714 55.300709 2154.0 104.312088 3757.0 124.509872 2714.0 172.44989 2496.0 207.428696 2376.0 255.771362 2432.0 307.780579 2749.0 435.131531 29908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116149 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-Dihydroxy-1,10-dimethoxyaporphine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 INCHIAUX=LZJRNLRASBVRRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116149 SCANS=13715 58.065659 45872.0 71.769043 8917.0 73.960403 12004.0 85.028839 11892.0 96.198013 10445.0 104.29586 13092.0 136.225723 14632.0 141.070251 10561.0 152.062592 16577.0 153.069885 46867.0 155.086258 12549.0 163.051849 9606.0 165.069748 317136.0 166.077499 218964.0 167.08493 74312.0 168.056274 13236.0 169.06546 12120.0 174.068848 15855.0 176.061081 107618.0 177.069763 4430718.0 178.077454 24059.0 179.08606 102726.0 181.063446 72425.0 181.101517 104897.0 182.071945 13157.0 183.079697 102244.0 183.611725 11400.0 187.074966 19641.0 189.069901 21213.0 190.077652 50430.0 191.085831 309211.0 193.065002 141095.0 194.072495 2080052.0 195.07933 123300.0 197.059143 18855.0 197.095016 12150.0 201.05368 22147.0 204.058151 73845.0 205.064667 11317575.0 206.072266 376808.0 207.080032 165444.0 208.052338 16004.0 208.088776 79808.0 209.060547 39197.0 209.096008 391022.0 210.065933 74237.0 211.075073 488461.0 212.081924 14447.0 213.091049 22490.0 218.070984 20655.0 219.080597 200753.0 220.08844 44357.0 221.059433 270267.0 222.067352 5450854.0 223.075439 330796.0 224.083603 40544.0 225.053375 16424.0 225.090836 509939.0 226.098907 177830.0 227.068939 73961.0 232.052155 9512.0 233.059555 2028607.0 234.067108 503332.0 235.076401 99842.0 236.083282 170894.0 237.090744 17343632.0 238.062958 23116.0 238.097321 15769.0 239.069748 1610375.0 240.078064 59717.0 247.074249 66285.0 248.082245 19700.0 249.05368 58891.0 250.062241 1313896.0 251.070023 1102038.0 251.100128 28792.0 252.078949 16459.0 253.052078 46730.0 253.08551 573988.0 254.093307 1588186.0 255.101654 22175.0 263.070648 41696.0 264.07724 101551.0 265.085571 13209448.0 266.09317 1171572.0 267.064728 2530117.0 268.0737 22038.0 269.11731 21129.0 270.088226 37244.0 279.099365 19613.0 281.078278 16714.0 282.088135 2585312.0 285.111023 188157.0 297.111725 10859525.0 328.153748 13667742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116150 PEPMASS=327.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-Dihydroxy-1,10-dimethoxyaporphine CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 INCHIAUX=LZJRNLRASBVRRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116150 SCANS=13716 65.624397 2163.0 98.984169 58134.0 105.519073 2817.0 116.993591 2345.0 117.808273 3073.0 174.991959 12152.0 176.989136 2981.0 178.077652 17652.0 179.085281 38704.0 181.064865 9977.0 189.069702 11137.0 191.085144 5497.0 195.08049 15272.0 206.07283 19436.0 207.0802 199341.0 208.088776 3543.0 209.058456 13132.0 209.095428 4757.0 211.07431 4346.0 217.064377 16489.0 219.080139 14000.0 221.059738 3663.0 221.096024 11541.0 223.075439 25177.0 224.082855 19730.0 232.087402 4559.0 234.067215 5971.0 235.075027 262507.0 236.08342 18001.0 237.091034 31753.0 245.073212 2770.0 250.094467 3616.0 251.0 2829.0 251.071091 17187.0 251.105789 12793.0 252.076614 24967.0 253.085312 19111.0 263.069824 162355.0 264.077118 13730.0 265.084839 46338.0 265.114075 2674.0 266.093079 9630.0 267.067291 6273.0 267.100983 27775.0 269.076508 19584.0 278.093231 102430.0 279.101929 19692.0 280.069305 12443.0 280.096008 13236.0 281.079987 104654.0 283.097656 3139.0 284.102722 5351.0 295.091949 34392.0 296.102844 64412.0 297.095459 15641.0 298.14389 3090.0 299.148315 4660.0 311.115326 3026.0 312.119476 20015.0 326.104706 2634.0 326.137939 129260.0 327.144623 176624.0 328.153107 14333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116151 PEPMASS=326.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-Dihydroxy-1,10-dimethoxyaporphine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 INCHIAUX=LZJRNLRASBVRRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116151 SCANS=13717 62.739059 2296.0 71.288223 2438.0 73.967087 2792.0 80.513763 2333.0 85.018387 1977.0 89.879662 2230.0 110.024406 2445.0 145.942078 2298.0 181.897629 2323.0 197.287643 2273.0 211.90567 3834.0 223.040527 4731.0 224.047607 11025.0 225.055603 21290.0 227.035828 5138.0 252.042145 15463.0 253.050537 33773.0 262.574524 2964.0 267.065735 21804.0 268.097748 38020.0 279.857544 3535.0 283.084656 4228.0 296.092957 124749.0 298.106567 2825.0 311.116333 113438.0 326.103638 6369.0 326.140564 50098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116152 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-12-4-6-13(7-5-12)11-18-17(19)14-8-9-15(20-2)16(10-14)21-3/h4-10H,11H2,1-3H3,(H,18,19) INCHIAUX=QKZQZHGWWTWGSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116152 SCANS=13718 50.015549 6140.0 51.02351 8464.0 53.039181 8350.0 55.790089 3700.0 65.038986 17652.0 66.046928 5574.0 68.997528 7294.0 77.038811 16944.0 79.054459 513794.0 81.033501 14758.0 81.070374 4277.0 92.368362 3963.0 94.041412 15869.0 95.049179 39802.0 98.035873 4973.0 103.054169 323238.0 104.061752 5926.0 104.274147 4332.0 104.785973 4498.0 104.793129 8743.0 105.069817 13826053.0 105.347557 8075.0 107.049217 6933.0 109.028214 7394.0 109.064568 20688.0 118.649063 4121.0 122.035728 27358.0 124.051949 97673.0 126.030792 16746.0 136.075363 14365.0 139.07518 161077.0 149.023102 190728.0 150.128159 4587.0 155.069962 27229.0 162.054565 7124.0 164.070587 39133.0 165.054428 2569907.0 182.080795 98273.0 271.113434 5068.0 286.142975 2456779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116153 PEPMASS=308.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-12-4-6-13(7-5-12)11-18-17(19)14-8-9-15(20-2)16(10-14)21-3/h4-10H,11H2,1-3H3,(H,18,19) INCHIAUX=QKZQZHGWWTWGSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116153 SCANS=13719 51.24015 2806.0 55.869129 2212.0 60.653481 2236.0 66.739357 3228.0 81.017937 2543.0 87.130753 2360.0 104.282784 4246.0 109.94828 2461.0 162.751068 2709.0 215.95369 2959.0 284.194153 2785.0 293.101562 3570.0 308.125061 3298059.0 326.135834 4392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116154 PEPMASS=366.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC INCHI=InChI=1S/C20H19N3O4/c1-23-11-10-21-19(23)18(24)13-4-7-15(8-5-13)22-20(25)14-6-9-16(26-2)17(12-14)27-3/h4-12H,1-3H3,(H,22,25) INCHIAUX=ITIDQLKYQFCHIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116154 SCANS=13720 52.018822 43831.0 53.03915 70259.0 54.031509 52972.0 54.034309 550799.0 55.018429 44640.0 65.03894 174425.0 66.034271 244969.0 66.046768 272071.0 68.013412 169115.0 68.997528 268310.0 69.03389 45874.0 75.044296 34682.0 77.038757 97043.0 79.01799 70594.0 79.054527 1226553.0 81.033623 164099.0 81.044968 684771.0 81.070229 278747.0 82.029083 704521.0 82.041367 72907.0 83.049118 42428.0 83.060654 1769497.0 91.054337 62428.0 92.025909 64288.0 92.357727 43574.0 94.041443 657855.0 95.049309 236525.0 97.028381 41071.0 98.036629 273821.0 99.007729 36134.0 104.048843 52942.0 104.261436 36020.0 105.033501 217028.0 107.049026 175999.0 109.028397 466881.0 109.039581 891187.0 109.064651 789515.0 111.007652 275025.0 120.044006 52082.0 121.028427 1463325.0 122.03614 1066546.0 122.046082 40633.0 123.835533 42149.0 124.05191 422210.0 126.031013 669497.0 127.050171 41209708.0 129.054276 82034.0 133.028656 35501.0 135.044006 49680.0 135.463562 30896.0 137.023056 69296.0 137.059036 65210.0 139.074829 58936.0 141.054504 225068.0 146.023865 52252.0 148.038834 303193.0 149.023178 72555.0 151.038727 446062.0 154.025909 1164228.0 155.070236 1223349.0 157.076294 130893.0 164.070786 63266.0 164.504913 76032.0 165.054565 72629456.0 165.607346 70026.0 172.086731 58146.0 184.087448 73903.0 185.071106 172618.0 187.086731 218334.0 196.075775 497958.0 200.08194 205054.0 203.080032 42528.0 210.054932 177601.0 210.856155 32148.0 211.063019 190076.0 215.080597 42392.0 222.053619 37114.0 224.07045 2216076.0 225.078079 1135242.0 228.07634 80254.0 240.101578 15716331.0 257.054932 44206.0 265.094604 42842.0 268.059174 41589.0 273.08609 134868.0 284.091309 1614756.0 322.154724 176507.0 348.133789 137496.0 350.112549 73227.0 351.119537 42977.0 364.324768 56217.0 366.144287 60354428.0 367.977875 47456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116155 PEPMASS=388.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC INCHI=InChI=1S/C20H19N3O4/c1-23-11-10-21-19(23)18(24)13-4-7-15(8-5-13)22-20(25)14-6-9-16(26-2)17(12-14)27-3/h4-12H,1-3H3,(H,22,25) INCHIAUX=ITIDQLKYQFCHIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116155 SCANS=13721 51.1698 2297.0 55.004021 2135.0 73.747643 2194.0 92.365463 2458.0 98.464478 2210.0 129.979294 2339.0 132.339417 2320.0 212.372849 2996.0 362.969971 2869.0 388.126343 198558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116156 PEPMASS=364.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC INCHI=InChI=1S/C20H19N3O4/c1-23-11-10-21-19(23)18(24)13-4-7-15(8-5-13)22-20(25)14-6-9-16(26-2)17(12-14)27-3/h4-12H,1-3H3,(H,22,25) INCHIAUX=ITIDQLKYQFCHIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116156 SCANS=13722 56.41713 2374.0 67.018494 23857.0 68.997864 9447.0 69.03418 71542.0 79.018677 9256.0 81.034149 15454.0 81.045357 14443.0 93.034462 13110.0 95.013687 49871.0 97.029503 45004.0 97.743874 2527.0 105.021927 389656.0 107.013786 111396.0 118.666573 2617.0 121.029312 35201.0 123.00901 38010.0 125.024513 14745.0 136.224503 2792.0 137.023361 3724.0 144.751617 2477.0 149.012177 3434.0 169.906677 2723.0 177.236526 2673.0 181.053833 3387.0 200.083023 185961.0 201.067261 3263.0 212.072113 4896.0 222.88031 2650.0 226.062622 12955.0 240.066589 9228.0 250.099915 4166.0 262.098633 4830.0 265.490326 2641.0 275.070068 3796.0 277.097931 29576.0 278.092499 5486.0 289.085449 11123.0 290.093475 21754.0 291.077637 4216.0 302.092621 4152.0 305.082886 16256.0 306.08905 12954.0 318.088013 62443.0 320.103882 83561.0 330.088745 3158.0 332.104095 3299.0 333.075745 55878.0 334.083405 231231.0 346.086639 19785.0 348.098938 160328.0 349.106171 42694.0 364.130463 843378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116157 PEPMASS=400.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{4-[(1-methylimidazol-2-yl)carbonyl]phenyl}carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC INCHI=InChI=1S/C20H19N3O4/c1-23-11-10-21-19(23)18(24)13-4-7-15(8-5-13)22-20(25)14-6-9-16(26-2)17(12-14)27-3/h4-12H,1-3H3,(H,22,25) INCHIAUX=ITIDQLKYQFCHIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116157 SCANS=13723 59.185791 2090.0 64.22506 2104.0 66.748772 2280.0 82.405998 2921.0 104.293793 2619.0 105.021812 10058.0 107.152649 2220.0 116.819199 2070.0 125.573639 2222.0 136.21817 2248.0 147.289917 2377.0 200.083725 4007.0 212.590164 2152.0 220.656967 3271.0 224.845535 2692.0 334.08374 12332.0 348.096924 4158.0 364.130341 45853.0 369.989136 2626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116158 PEPMASS=472.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-iodophenyl)amino]-3-phenylpropan-1- one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CC(Nc1ccc(I)cc1)c1ccccc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18INO3/c23-17-7-9-18(10-8-17)24-19(15-4-2-1-3-5-15)13-20(25)16-6-11-21-22(12-16)27-14-26-21/h1-12,19,24H,13-14H2 INCHIAUX=QMGXDPUOTWTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116158 SCANS=13724 50.015572 5030.0 51.023479 7046.0 52.031319 31317.0 53.002831 17577.0 55.018341 17294.0 55.66111 2847.0 56.540051 2957.0 58.011028 2937.0 65.039001 78650.0 68.997543 48361.0 76.031181 3074.0 79.018021 31709.0 80.026062 3168.0 81.033699 4023.0 92.385887 3713.0 94.041389 19709.0 95.012993 49129.0 98.069237 3964.0 100.483711 3325.0 103.054291 5947.0 104.049881 3783.0 118.662666 2990.0 125.023712 12234.0 131.049072 23359.0 135.031326 106657.0 139.039139 7252.0 149.023346 1431046.0 153.070328 4217.0 178.524826 3149.0 178.935028 4358.0 180.080811 142689.0 181.088272 25481.0 197.083435 12310.0 201.903061 2902.0 211.076263 3338.0 213.078323 882917.0 220.945847 20223.0 229.945984 638282.0 230.940659 44944.0 253.085602 13092.0 307.992645 2379379.0 333.240143 3376.0 359.175781 3332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116159 PEPMASS=506.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-iodophenyl)amino]-3-phenylpropan-1- one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CC(Nc1ccc(I)cc1)c1ccccc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18INO3/c23-17-7-9-18(10-8-17)24-19(15-4-2-1-3-5-15)13-20(25)16-6-11-21-22(12-16)27-14-26-21/h1-12,19,24H,13-14H2 INCHIAUX=QMGXDPUOTWTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116159 SCANS=13725 81.96376 2580.0 99.241318 2234.0 104.302696 3088.0 105.530083 2422.0 133.63652 2666.0 187.549118 2766.0 337.400574 2808.0 337.448792 2841.0 372.275085 2846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116160 PEPMASS=516.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-[(4-iodophenyl)amino]-3-phenylpropan-1- one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CC(Nc1ccc(I)cc1)c1ccccc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H18INO3/c23-17-7-9-18(10-8-17)24-19(15-4-2-1-3-5-15)13-20(25)16-6-11-21-22(12-16)27-14-26-21/h1-12,19,24H,13-14H2 INCHIAUX=QMGXDPUOTWTIDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116160 SCANS=13726 73.967918 2599.0 92.397774 2768.0 126.904739 26374.0 136.240921 3109.0 154.66716 2615.0 217.946869 14762.0 414.377899 3239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116161 PEPMASS=327.165 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hernandezine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 INCHIAUX=FUZMQNZACIFDBL-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116161 SCANS=13727 51.902489 6534.0 52.612949 6091.0 53.039181 7325.0 55.018311 15713.0 56.050098 8110.0 57.05785 27338.0 58.06559 120406.0 65.039032 55717.0 66.046707 13136.0 67.054703 16327.0 69.033882 7187.0 74.097153 9063.0 77.038857 8591.0 78.046837 29442.0 79.05452 225476.0 81.033791 11231.0 81.070183 112227.0 91.054359 535191.0 92.056396 8919.0 92.062279 202382.0 93.069839 41473.0 94.041313 85475.0 94.065666 7310.0 95.049271 139322.0 98.984283 51960.0 103.054077 133463.0 104.062187 15136.0 105.03318 9264.0 105.069862 199596.0 106.04174 8463.0 106.072342 6512.0 107.049088 862157.0 108.057358 169171.0 109.02739 7112.0 109.064789 261589.0 110.06826 7236.0 111.043938 6646.0 115.054169 133673.0 115.062401 9478.0 116.062202 9500.0 117.069839 83732.0 118.04052 11484.0 119.04937 54691.0 119.059174 7946.0 119.085457 27167.0 120.05706 7431.0 121.064743 544881.0 122.036652 25742.0 122.072571 2397996.0 123.043694 61428.0 123.075752 75590.0 125.060249 9312.0 125.596153 7341.0 128.061737 54591.0 129.069687 79476.0 130.041397 7204.0 131.049042 227421.0 131.059586 11758.0 131.073029 28069.0 131.08519 16039.0 132.057083 45756.0 132.080643 47170.0 133.064804 178447.0 133.088623 9847.0 134.060928 6843.0 134.072205 44285.0 134.095963 10649.0 135.044128 41235.0 135.080307 104873.0 136.052505 11661.0 137.059601 397490.0 138.065353 6746.0 141.069229 22086.0 142.077957 7460.0 143.049072 131318.0 143.085342 10640.0 144.057266 54980.0 144.080688 38659.0 145.064636 175295.0 145.087753 51465.0 146.060287 22072.0 146.072723 63818.0 146.096329 67203.0 147.044006 38687.0 147.067856 33488.0 147.080475 91457.0 148.051819 13946.0 148.07547 89209.0 149.059494 64896.0 149.083023 41612.0 149.095901 24622.0 150.067581 9485.0 151.063187 9819.0 151.075653 62291.0 152.061951 12031.0 153.054291 12407.0 153.069077 12171.0 154.015411 7787.0 155.084976 10594.0 157.065247 11873.0 158.072449 294402.0 158.095612 16034.0 159.04425 13816.0 159.067123 14915.0 159.080307 104025.0 160.05188 126470.0 160.075424 197399.0 160.08847 22229.0 160.112289 44343.0 161.059448 135780.0 161.082687 64091.0 161.095566 13786.0 162.066788 31604.0 162.090759 92074.0 163.039398 6901.0 163.061859 12997.0 163.076019 61777.0 163.098572 23628.0 164.070862 37643.0 164.106522 14066.0 165.055283 12575.0 165.068756 64071.0 166.061905 48266.0 166.075394 8517.0 167.069595 24408.0 167.085419 89341.0 168.076218 10003.0 168.093185 10495.0 169.064697 33301.0 170.072327 32059.0 171.063477 7876.0 171.08075 28284.0 172.075562 37182.0 173.059647 48206.0 173.083496 29334.0 174.053452 12485.0 174.068542 35275.0 174.091187 294900.0 175.040298 9598.0 175.059341 7546.0 175.075729 205747.0 175.098816 101182.0 175.572723 11390.0 176.051834 9678.0 176.070419 135740.0 176.0858 11186.0 176.106232 76145.0 177.054626 26799.0 177.078018 125439.0 178.076035 13477.0 178.085876 36429.0 179.070358 19254.0 179.084793 97151.0 180.063934 10060.0 180.09317 12377.0 181.067825 64843.0 181.082733 63704.0 181.101089 14471.0 182.072311 34671.0 182.08844 8018.0 182.575089 11519.0 183.063416 8147.0 183.080322 58648.0 184.087051 73998.0 185.095261 27032.0 185.585617 9673.0 186.092804 10430.0 187.061172 10614.0 187.099091 23232.0 188.047073 29428.0 188.070496 42431.0 188.084488 43464.0 188.106873 166048.0 189.054611 37087.0 189.078171 145774.0 189.113892 89146.0 190.063889 40011.0 190.086136 479794.0 190.588898 11535.0 191.069855 149226.0 191.091827 131820.0 192.064453 113902.0 192.102875 90591.0 193.070953 48254.0 193.101685 50153.0 194.081635 249532.0 195.080811 195601.0 195.101227 21485.0 196.087677 75008.0 197.059509 33206.0 197.077087 13425.0 197.095627 41735.0 198.067673 24766.0 198.08374 373455.0 198.099594 17550.0 198.585587 31665.0 199.074692 53844.0 199.111404 34991.0 200.083664 14846.0 202.049698 50435.0 202.08577 57853.0 203.051178 9714.0 203.070053 345876.0 203.086304 22638.0 204.064026 237625.0 204.101181 358130.0 204.592896 27537.0 205.073074 53612.0 205.08757 70731.0 205.10939 19812.0 205.593872 25516.0 206.044861 40931.0 206.079544 113265.0 206.099426 13439.0 206.116425 13538.0 207.080963 118012.0 208.062164 95020.0 208.093246 98004.0 208.595718 9605.0 209.059692 24764.0 209.096161 112957.0 209.51033 10971.0 210.066956 37105.0 210.103729 29194.0 211.075012 178709.0 211.110947 14065.0 212.081665 71876.0 213.089554 213094.0 213.107468 538402.0 213.607834 50491.0 214.097214 46439.0 216.101196 38755.0 217.064011 9660.0 218.095734 209298.0 219.082123 81446.0 219.588577 11808.0 220.063965 67242.0 220.096054 312527.0 221.060425 45288.0 221.0961 139113.0 222.075317 188404.0 222.104065 76225.0 223.074966 134948.0 223.111542 44638.0 224.082901 153079.0 225.090134 129434.0 226.098709 50408.0 227.106369 278679.0 227.585464 12829.0 228.109222 10280.0 232.094101 44298.0 233.096085 29451.0 234.071777 66780.0 234.111893 154263.0 235.075119 124402.0 235.111267 54363.0 235.603592 8926.0 236.091751 314631.0 236.122162 36550.0 237.062302 11576.0 237.091156 171900.0 237.124115 10930.0 237.616379 26862.0 238.060272 6570.0 238.068298 8005.0 238.098282 126250.0 239.070099 26373.0 239.106201 159692.0 240.07518 9211.0 240.113358 36787.0 241.08519 26038.0 241.122269 33698.0 247.075333 36666.0 248.082413 29658.0 249.091141 100870.0 249.126266 31271.0 250.061066 14057.0 250.099625 103496.0 250.606552 29770.0 251.069809 42926.0 251.106888 105851.0 252.075317 14777.0 252.11586 38068.0 253.085709 77549.0 253.120712 12630.0 254.093445 28557.0 255.101181 44549.0 257.59024 8862.0 261.091309 25192.0 262.094879 11483.0 263.069824 56493.0 263.105286 34681.0 264.076996 38663.0 264.111084 15688.0 265.085999 94182.0 265.121185 29162.0 266.092316 126869.0 266.123779 11916.0 267.065552 29535.0 267.101562 80364.0 268.073303 9597.0 268.107819 33380.0 269.080505 26935.0 269.116089 25477.0 273.598419 8634.0 274.608887 9732.0 277.084412 69936.0 278.089905 59250.0 279.064209 39394.0 279.100952 76543.0 280.073486 13152.0 280.10614 74150.0 281.080536 35974.0 281.116119 151764.0 282.087341 11901.0 282.121124 26629.0 283.096619 45230.0 283.131622 14846.0 288.115936 7923.0 288.616058 27655.0 290.120636 14018.0 291.10025 36598.0 292.072205 9734.0 292.106354 11067.0 293.079895 46714.0 293.114746 26469.0 294.087524 56052.0 294.12439 32552.0 295.096893 71217.0 295.128662 10178.0 295.629517 14136.0 296.134521 74708.0 296.622803 43155.0 297.077026 8860.0 297.11145 60402.0 298.121918 7196.0 299.127563 11176.0 304.131042 223306.0 304.632874 44641.0 305.080902 10094.0 305.642853 64662.0 307.096619 38265.0 308.102234 15475.0 309.078369 11921.0 309.111206 227897.0 310.116699 43851.0 311.092926 23629.0 311.129639 41357.0 311.643005 1323423.0 312.103455 14063.0 312.144043 250801.0 312.650482 155422.0 313.113464 15034.0 313.151703 24571.0 319.651917 96289.0 320.156738 10542.0 321.108612 7815.0 322.106537 12912.0 323.0896 14792.0 324.134674 66599.0 325.109467 16532.0 326.151855 14657.0 327.164093 19870072.0 327.665649 3745550.0 329.116821 10503.0 330.122284 7994.0 334.106812 11792.0 336.120544 10825.0 337.116821 7583.0 338.139404 11590.0 341.115936 14090.0 342.126617 13720.0 343.093719 12314.0 343.133331 24094.0 344.139435 16445.0 348.119598 7782.0 350.096436 12077.0 350.139618 114434.0 351.136688 11762.0 352.152649 24968.0 354.12793 9689.0 355.132355 27881.0 356.143341 8894.0 357.108948 15602.0 357.150757 10117.0 362.137329 15465.0 363.132843 13676.0 365.15387 58319.0 366.131561 45083.0 368.149323 14874.0 369.154877 24216.0 370.117737 12580.0 370.16394 163660.0 371.122589 14677.0 371.169495 15344.0 373.144043 14896.0 379.165771 27527.0 380.149384 74040.0 381.146973 48675.0 382.161102 10729.0 383.126617 11260.0 384.180573 9517.0 385.140228 14995.0 393.179657 12127.0 395.162781 29543.0 396.181061 111491.0 399.11731 14718.0 404.18335 15564.0 407.146912 11989.0 408.176483 13655.0 409.175171 31144.0 411.133514 9809.0 411.19165 179062.0 412.147278 12969.0 413.209045 14396.0 424.150818 28198.0 425.206573 31372.0 426.170013 14346.0 427.153534 8655.0 429.169647 28388.0 440.187714 118192.0 441.187927 10150.0 442.163361 98117.0 456.17746 36635.0 458.158752 36395.0 459.166565 44664.0 470.193085 9297.0 472.176453 31542.0 472.214355 21541.0 473.173065 13683.0 474.187103 11961.0 475.157318 8840.0 486.230896 60977.0 488.203583 55645.0 489.164185 26225.0 492.215759 32698.0 501.182159 10132.0 504.182678 11344.0 505.210876 80470.0 506.180206 9057.0 516.173462 8050.0 517.161316 12856.0 518.176392 15604.0 520.214905 50375.0 521.194946 29140.0 530.198669 32730.0 531.253479 119501.0 532.252747 10817.0 533.195251 53870.0 534.190918 47847.0 535.184265 8022.0 536.204895 12364.0 537.194031 8003.0 538.258118 44581.0 547.214539 10308.0 548.211914 102874.0 549.197449 67363.0 550.208801 12647.0 551.203857 8233.0 562.215881 12255.0 564.234802 104950.0 565.241333 10876.0 566.254028 26607.0 579.237244 56848.0 580.231384 67881.0 594.245728 49048.0 610.278748 789135.0 611.280823 129975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116162 PEPMASS=653.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hernandezine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1 INCHIAUX=FUZMQNZACIFDBL-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116162 SCANS=13728 58.065639 33633.0 68.248268 3592.0 72.621742 4158.0 82.398872 5605.0 91.05407 21679.0 103.053726 6236.0 104.28624 4538.0 105.069763 23724.0 107.048538 6951.0 108.080589 7957.0 115.05397 7210.0 121.064346 23968.0 122.17691 3931.0 123.044258 4282.0 131.049072 21002.0 131.072281 6289.0 132.080566 18657.0 133.064789 8544.0 133.088608 9841.0 135.080292 6354.0 137.059494 22749.0 143.048889 17034.0 144.080521 45110.0 145.064529 8742.0 145.088593 9880.0 146.060715 14254.0 146.096329 501079.0 147.067795 16842.0 147.080261 4348.0 148.051697 19351.0 148.075485 41044.0 149.059525 7064.0 151.075302 17129.0 157.974304 5217.0 158.095917 16075.0 159.080338 5713.0 160.052216 5815.0 160.07547 55026.0 161.05983 7339.0 161.083237 27386.0 162.091217 644934.0 165.069901 6663.0 166.063141 8236.0 166.078171 4419.0 167.08606 5106.0 172.076019 41890.0 173.082779 8988.0 174.091263 1545553.0 175.062073 9521.0 175.099136 45957.0 176.070328 84342.0 176.106949 135601.0 177.078262 284817.0 179.084488 6318.0 181.085358 8518.0 183.080978 4200.0 186.09111 15958.0 187.098282 8827.0 188.068466 29009.0 188.088058 6097.0 188.107025 24872.0 188.951279 4329.0 189.078186 24624.0 189.114716 8274.0 190.086075 610923.0 191.093964 346705.0 192.063797 7501.0 192.101654 225904.0 194.080704 7596.0 195.080368 18820.0 202.085373 9168.0 204.064407 7391.0 204.100998 74835.0 206.080612 22196.0 207.081589 9822.0 208.092712 4982.0 209.096008 8823.0 210.065735 4304.0 210.120697 4909.0 211.075226 15885.0 213.090881 5639.0 218.07814 3925.0 219.083481 6937.0 220.096832 52805.0 221.094986 7539.0 222.07576 6556.0 222.109253 4330.0 223.074524 18383.0 224.082581 15273.0 225.090134 9542.0 227.106445 47842.0 234.11171 27008.0 235.075272 23342.0 236.0849 6789.0 236.128372 22736.0 237.090363 22025.0 238.09906 6333.0 239.105911 18246.0 249.090744 8961.0 250.100357 8650.0 251.108109 5753.0 253.085526 7568.0 264.103394 4319.0 265.083954 14004.0 267.100739 6943.0 268.136658 5281.0 277.083923 6727.0 281.11496 6588.0 283.095581 5538.0 291.12735 5753.0 306.111572 15771.0 308.091675 5869.0 308.127197 4791.0 309.11264 18815.0 311.125763 6958.0 317.129242 5268.0 320.090088 21885.0 322.105957 34684.0 323.112061 5988.0 324.124176 21462.0 331.147186 7131.0 334.10553 15696.0 335.107544 13212.0 336.121948 20388.0 337.128174 8688.0 338.101227 33612.0 338.139679 15533.0 340.115509 4805.0 343.131195 4881.0 345.121338 7305.0 347.138031 21186.0 348.116455 8458.0 349.114655 7733.0 349.154846 17849.0 350.096954 6736.0 350.137878 23133.0 352.114563 7465.0 352.158386 4681.0 353.117615 6757.0 353.15387 8667.0 354.132416 20955.0 355.134827 5400.0 363.133453 120476.0 365.150635 86233.0 366.127319 31694.0 367.166962 7370.0 368.148376 60484.0 370.162933 5093.0 377.149872 25557.0 378.156342 18892.0 379.165802 118807.0 380.146118 45208.0 381.14325 188084.0 383.198273 7321.0 384.158478 6863.0 393.180634 101893.0 394.189423 40304.0 395.153564 39606.0 396.168091 61141.0 402.169037 5522.0 411.190674 549085.0 412.159851 5862.0 486.188019 8010.0 520.212891 6836.0 548.206482 16811.0 560.207886 18388.0 574.221985 5478.0 576.198181 35107.0 590.249756 7208.0 591.230591 5122.0 592.233582 8673.0 606.245117 35317.0 610.28186 9433.0 621.290161 8253.0 622.277283 63320.0 638.295654 6857.0 653.32135 3932573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116163 PEPMASS=328.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-1-phenyl-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C22H17NO2/c24-21-18-13-7-8-14-20(18)23(17-11-5-2-6-12-17)22(25)19(21)15-16-9-3-1-4-10-16/h1-14,24H,15H2 INCHIAUX=XYZVKUSTVPKIKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116163 SCANS=13729 55.01823 5463.0 65.03907 25344.0 66.233017 3406.0 68.996986 5055.0 75.156647 3763.0 77.039307 5568.0 77.531891 3313.0 78.367737 3537.0 83.359543 3591.0 85.542259 4001.0 91.054337 379214.0 92.0494 4229.0 93.033607 26721.0 94.367126 3754.0 98.984123 5352.0 103.054268 63004.0 104.049347 22463.0 104.269829 4150.0 105.033386 33305.0 107.04908 20005.0 111.04406 41380.0 116.049057 16572.0 120.044418 58324.0 128.049377 38276.0 131.049011 150022.0 132.044342 50879.0 134.059982 6709.0 144.044006 7105.0 146.023468 35161.0 146.059967 65352.0 152.062164 5975.0 153.069885 27764.0 155.507675 3890.0 156.044327 22502.0 162.054459 8970.0 165.070663 7114.0 167.07251 122912.0 167.08548 13721.0 168.080658 1008817.0 177.069397 4069.0 178.077347 18907.0 179.085617 61661.0 180.08049 205130.0 181.06456 14217.0 181.087921 23877.0 182.096237 1033805.0 193.087952 25775.0 194.096252 450124.0 196.075546 2343229.0 204.08049 371010.0 204.098297 4679.0 205.064514 21711.0 205.088226 23671.0 206.096085 62613.0 207.06694 9151.0 208.075882 28465.0 209.228241 7328.0 220.075424 33591.0 221.082779 7782.0 222.091049 871776.0 232.075012 110490.0 233.082245 35941.0 234.090607 24633.0 235.063843 4773.0 248.070297 196740.0 249.078201 157084.0 250.085861 6871652.0 251.118469 4159.0 261.610748 3781.0 262.957916 3204.0 266.0755 3651.0 291.113556 29533.0 292.162109 3947.0 327.125092 8197.0 328.132568 6224616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116164 PEPMASS=326.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-1-phenyl-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C22H17NO2/c24-21-18-13-7-8-14-20(18)23(17-11-5-2-6-12-17)22(25)19(21)15-16-9-3-1-4-10-16/h1-14,24H,15H2 INCHIAUX=XYZVKUSTVPKIKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116164 SCANS=13730 85.826157 3219.0 86.565437 3165.0 87.286774 2879.0 88.93663 3255.0 92.050507 52417.0 92.381653 3173.0 93.034523 304537.0 101.039413 12905.0 104.287987 5180.0 116.050751 85436.0 118.663223 3654.0 119.050743 3535.0 130.066055 5743.0 131.037659 62967.0 131.050018 27996.0 136.216217 2913.0 144.045746 73186.0 145.523773 2752.0 159.032928 33664.0 165.070511 3936.0 166.06601 5501.0 168.067627 5299.0 168.081985 72405.0 179.086929 4070.0 190.067688 5970.0 192.081528 44497.0 193.066864 3559.0 194.061523 13207.0 203.074341 19165.0 204.082001 69161.0 205.089767 318400.0 206.097778 227595.0 207.069061 356776.0 209.56221 10675.0 218.062027 26003.0 219.068115 3724.0 220.077011 146913.0 221.084656 233136.0 231.069565 6700.0 232.077042 133351.0 234.05603 89709.0 248.072113 19392.0 248.144547 3367.0 249.078888 21995.0 250.08754 418719.0 266.098206 15871.0 268.113129 52605.0 270.128876 123999.0 270.161926 4924.0 279.104675 13386.0 280.113281 188372.0 281.121613 27327.0 282.129028 576087.0 297.115326 4796.0 298.124725 25275.0 308.10849 7128.0 325.110321 14550.0 326.118958 5897171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116165 PEPMASS=350.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-1-phenyl-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C22H17NO2/c24-21-18-13-7-8-14-20(18)23(17-11-5-2-6-12-17)22(25)19(21)15-16-9-3-1-4-10-16/h1-14,24H,15H2 INCHIAUX=XYZVKUSTVPKIKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116165 SCANS=13731 61.33585 2553.0 70.960503 2473.0 73.943611 2838.0 82.387093 3358.0 83.179939 2486.0 94.856987 2622.0 350.114685 4302099.0 351.813782 4473.0 368.125336 10076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116166 PEPMASS=653.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-1-phenyl-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C22H17NO2/c24-21-18-13-7-8-14-20(18)23(17-11-5-2-6-12-17)22(25)19(21)15-16-9-3-1-4-10-16/h1-14,24H,15H2 INCHIAUX=XYZVKUSTVPKIKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116166 SCANS=13732 50.6968 2992.0 59.50687 3007.0 62.049938 2796.0 74.590431 2786.0 79.269562 3367.0 83.87291 2480.0 92.381599 3103.0 102.948898 4598.0 146.939117 5209.0 190.928726 12984.0 209.560715 5186.0 282.129333 4401.0 302.633453 2770.0 303.217682 3057.0 326.118591 63951.0 455.639008 3454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116167 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sinensetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC INCHI=InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3 INCHIAUX=LKMNXYDUQXAUCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116167 SCANS=13733 51.33609 2634.0 53.526459 2541.0 65.646393 2660.0 69.033836 3518.0 73.956573 4006.0 83.27964 2762.0 91.05423 6329.0 119.049332 10801.0 121.027939 5655.0 122.035683 3617.0 125.023407 12725.0 137.023026 4748.0 144.033539 2774.0 147.044281 15413.0 148.051758 12570.0 149.022781 3406.0 150.031631 3836.0 151.03891 130439.0 153.018112 169991.0 162.067505 51225.0 163.075302 103848.0 165.054474 48715.0 167.065903 3376.0 168.041702 18948.0 171.028732 34195.0 175.039993 5091.0 179.033951 21386.0 181.013275 35693.0 195.029236 17686.0 195.079788 4450.0 197.044754 13591.0 199.023743 43182.0 213.091354 12555.0 223.075195 5552.0 227.069611 3982.0 239.069244 5785.0 241.085052 19345.0 244.07254 12208.0 251.069702 6184.0 254.056015 11924.0 255.064301 3697.0 266.056854 4423.0 267.064972 34331.0 268.072815 47622.0 269.08017 66109.0 270.050995 3609.0 271.059387 5661.0 272.06781 4671.0 279.067474 5717.0 281.081238 13794.0 282.051575 23218.0 282.085907 6491.0 283.059723 36010.0 283.09613 53766.0 284.070374 4870.0 284.103851 11757.0 285.074646 36028.0 287.091339 17288.0 295.060333 41608.0 296.067627 99664.0 297.037872 7869.0 297.075104 102070.0 298.047333 6921.0 298.082794 6634.0 299.05426 66755.0 299.090515 16218.0 300.062561 31194.0 310.045807 6571.0 310.082916 17738.0 311.053772 29643.0 311.090332 164324.0 312.060638 6774.0 312.098541 158424.0 313.032928 12021.0 313.070068 139108.0 314.040588 21052.0 314.078156 56157.0 315.085724 391444.0 323.053864 27324.0 324.062805 18213.0 325.035065 7814.0 325.070343 32899.0 326.079437 7147.0 327.048492 150071.0 327.086609 117642.0 328.057373 50684.0 329.066223 9390.0 329.10144 253269.0 330.070923 5432.0 339.085968 183968.0 340.095062 24131.0 341.064484 119456.0 341.102875 51025.0 342.073486 22184.0 343.080658 727969.0 344.086792 6528.0 355.080109 42678.0 357.0961 274194.0 358.104004 37189.0 373.126984 1952070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116168 PEPMASS=395.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sinensetin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC INCHI=InChI=1S/C20H20O7/c1-22-13-7-6-11(8-15(13)23-2)14-9-12(21)18-16(27-14)10-17(24-3)19(25-4)20(18)26-5/h6-10H,1-5H3 INCHIAUX=LKMNXYDUQXAUCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116168 SCANS=13734 236.114517 2743.0 268.806793 2672.0 289.095276 3833.0 305.480072 2552.0 337.068329 10684.0 365.062195 97531.0 379.076935 3532.0 380.085907 133882.0 395.109467 1962285.0 413.119537 4097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116169 PEPMASS=242.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)purin-6-ylamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(Nc2ncnc3[nH]cnc23)c1 INCHI=InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17) INCHIAUX=AXPCHVXFDHPTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116169 SCANS=13735 53.039131 4461.0 55.029461 3834.0 77.039429 3598.0 79.054382 12905.0 80.049789 28632.0 81.032852 5208.0 82.040192 6946.0 92.025917 16167.0 92.049698 21446.0 92.371841 3962.0 93.058167 3975.0 94.040024 149762.0 94.065193 14932.0 101.94236 3632.0 107.049606 5964.0 108.043823 7142.0 109.051071 31183.0 112.050568 40551.0 113.963608 5395.0 117.067703 3411.0 118.645668 3854.0 119.035637 14031.0 120.043968 6202.0 122.060066 5313.0 123.067757 79689.0 124.075821 49709.0 125.059624 7911.0 131.060669 5937.0 134.047958 6392.0 134.059204 24107.0 135.05545 4841.0 136.061493 6366.0 141.958969 3510.0 146.058884 3366.0 149.070755 155642.0 152.032684 67128.0 156.055466 16135.0 157.957458 3517.0 159.067047 40392.0 159.968979 4628.0 171.054108 6324.0 172.074005 115046.0 173.069946 22425.0 182.058624 4277.0 183.065979 30251.0 183.491562 3507.0 184.060715 4928.0 185.057938 6346.0 187.061096 13263.0 198.059937 4701.0 198.077942 148623.0 199.085022 648527.0 200.046646 23626.0 200.068832 320107.0 210.056366 14421.0 210.077026 398648.0 211.061142 12556.0 211.085159 14063.0 212.056656 4962.0 215.055695 20698.0 215.092575 156882.0 225.077728 45350.0 226.072052 3389245.0 227.079849 1800372.0 241.09317 4757.0 241.131912 4279.0 242.103226 9198418.0 243.083755 5208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116170 PEPMASS=240.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)purin-6-ylamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(Nc2ncnc3[nH]cnc23)c1 INCHI=InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17) INCHIAUX=AXPCHVXFDHPTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116170 SCANS=13736 52.553459 3057.0 57.45676 2892.0 75.607101 2961.0 76.970093 3673.0 89.947891 2696.0 91.384857 2754.0 92.025337 70413.0 92.193573 3084.0 103.920578 5018.0 107.012657 6954.0 117.02005 22194.0 118.674301 4048.0 123.027847 2977.0 132.032364 3859.0 134.047745 5024.0 147.056671 11196.0 164.303177 3259.0 166.910339 5057.0 181.897781 66767.0 182.904312 3385.0 183.913223 68493.0 197.070969 188986.0 201.924454 4807.0 224.058151 2389566.0 225.065933 1722566.0 240.089447 3409785.0 300.690613 2889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116171 PEPMASS=264.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)purin-6-ylamine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(Nc2ncnc3[nH]cnc23)c1 INCHI=InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17) INCHIAUX=AXPCHVXFDHPTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116171 SCANS=13737 50.16613 2328.0 51.333111 2376.0 64.705597 2074.0 84.959763 2314.0 88.199547 2206.0 92.37059 3062.0 184.456802 2446.0 264.085266 1121309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116172 PEPMASS=276.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)purin-6-ylamine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(Nc2ncnc3[nH]cnc23)c1 INCHI=InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17) INCHIAUX=AXPCHVXFDHPTBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116172 SCANS=13738 67.694847 2193.0 68.995369 3488.0 79.623497 2985.0 91.677063 2237.0 92.018387 2232.0 92.025139 15357.0 103.920288 8530.0 104.294197 2866.0 107.012077 2607.0 112.986092 4002.0 117.019188 2770.0 197.070663 22966.0 207.931564 3220.0 224.05809 399451.0 225.065933 386478.0 225.092316 3585.0 240.089447 1032047.0 246.547775 2532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116173 PEPMASS=247.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ellipticine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 INCHI=InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 INCHIAUX=CTSPAMFJBXKSOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116173 SCANS=13739 58.571339 4205.0 59.857101 5005.0 61.785191 19809.0 87.766907 4208.0 191.073441 21705.0 204.081421 27581.0 205.088638 71037.0 206.095551 10325.0 211.99791 4715.0 220.113358 7516.0 230.096954 6732.0 231.091248 579293.0 232.099335 5900573.0 233.016174 5252.0 245.107132 61034.0 246.11499 297753.0 247.122635 33035416.0 248.126556 33454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116174 PEPMASS=245.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ellipticine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 INCHI=InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 INCHIAUX=CTSPAMFJBXKSOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116174 SCANS=13740 83.387016 2374.0 101.469566 2350.0 118.662758 2629.0 134.320557 2289.0 146.961731 2855.0 230.084793 23362.0 243.092728 9282.0 244.101501 27172.0 245.108398 2183763.0 262.889374 4287.0 276.091156 4127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116175 PEPMASS=246.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ellipticine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 INCHI=InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 INCHIAUX=CTSPAMFJBXKSOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116175 SCANS=13741 78.092491 1879.0 80.441353 1837.0 82.397118 2924.0 84.960243 3349.0 124.033447 2347.0 212.626434 2774.0 231.091522 13096.0 245.106506 17809.0 246.114822 101946.0 247.122513 28376.0 332.342804 2210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116176 PEPMASS=281.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ellipticine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12 INCHI=InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3 INCHIAUX=CTSPAMFJBXKSOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116176 SCANS=13742 53.967892 2080.0 54.31786 1803.0 68.23156 1913.0 92.383797 2950.0 94.484459 2208.0 95.760963 2117.0 133.539993 2057.0 151.315933 2429.0 216.92218 72113.0 234.932709 54116.0 245.107941 8963.0 280.938568 4506.0 403.338898 2147.0 405.608398 2473.0 408.750549 2084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116177 PEPMASS=295.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-3-{[benzylamino]methyl}hydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(CNCc3ccccc3)cc2c1 INCHI=InChI=1S/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21) INCHIAUX=FHFSIMKLBLEBGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116177 SCANS=13743 52.95319 3366.0 53.827572 4168.0 55.38121 3356.0 65.038841 19999.0 75.687843 3416.0 76.703308 3724.0 86.470787 3338.0 91.054283 657216.0 92.389374 3823.0 103.053993 22910.0 104.0494 7040.0 106.06485 15307.0 115.054008 51972.0 116.049751 3876.0 117.056999 253325.0 117.069397 38487.0 118.064743 8327.0 118.671471 4302.0 120.0438 7407.0 128.049026 5484.0 130.064819 76383.0 131.04895 5111.0 132.04422 475487.0 132.080475 109065.0 133.06459 93253.0 142.064606 31817.0 145.052094 663728.0 145.064209 51470.0 146.05928 21612.0 146.072403 48373.0 148.039032 42700.0 156.044357 18982.0 157.052109 58245.0 158.059738 252048.0 160.075409 4274437.0 161.059906 36473.0 170.059341 47438.0 172.03978 5854.0 173.046906 177260.0 176.070236 456293.0 188.070221 12591538.0 188.737915 7058.0 190.08522 6610.0 203.081497 26033.0 206.080048 5855.0 212.392578 6311.0 225.474365 4370.0 229.096313 116913.0 248.126083 29456.0 278.116089 6108.0 295.143341 2372224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116178 PEPMASS=317.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-3-{[benzylamino]methyl}hydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(CNCc3ccccc3)cc2c1 INCHI=InChI=1S/C18H18N2O2/c1-22-16-7-8-17-14(10-16)9-15(18(21)20-17)12-19-11-13-5-3-2-4-6-13/h2-10,19H,11-12H2,1H3,(H,20,21) INCHIAUX=FHFSIMKLBLEBGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116178 SCANS=13744 58.663269 2665.0 75.302063 2454.0 75.782204 2338.0 84.960007 2405.0 90.461273 2334.0 92.383881 2548.0 99.207893 2784.0 140.433563 3233.0 202.984451 2789.0 210.052139 702265.0 317.125275 1601799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116179 PEPMASS=299.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O2/c17-11-5-3-6-12(9-11)19-16(20)13-8-10-4-1-2-7-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=BXABDEVENMKCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116179 SCANS=13745 50.015709 185685.0 51.02346 246915.0 53.892761 40524.0 62.78027 37238.0 63.53791 36299.0 64.238792 39874.0 67.35202 39725.0 73.937897 41368.0 73.947601 60116.0 75.023247 170631.0 77.038727 1004396.0 79.01815 55660.0 81.033813 56902.0 86.999649 166858.0 89.038467 1002791.0 91.054062 591696.0 93.565483 35152.0 95.049026 256897.0 99.345238 40244.0 101.038521 169717.0 102.612038 37930.0 103.054153 63660.0 105.033577 72963.0 105.044159 58138.0 109.619637 38826.0 116.049294 10476980.0 119.049011 240684.0 127.041458 58188.0 128.049271 31559402.0 129.044525 1062200.0 134.059723 54542.0 138.070435 45309.0 143.036545 278403.0 144.044144 3703913.0 145.028046 152162.0 146.059769 5518111.0 169.075851 316986.0 171.055038 55313.0 171.456268 69833.0 172.038971 109297392.0 172.624634 58008.0 189.372391 46973.0 190.049469 42925764.0 213.065491 480877.0 217.075516 155803.0 218.061859 55037.0 218.082779 395187.0 219.069321 65222.0 228.315887 45333.0 232.095963 44156.0 245.069855 614763.0 246.078094 3848941.0 253.051529 266013.0 254.038086 54606.0 263.081146 171716.0 276.866516 45947.0 281.046844 20132576.0 282.02887 44840.0 298.052002 52935.0 299.057312 71296600.0 300.400055 57771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116180 PEPMASS=297.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O2/c17-11-5-3-6-12(9-11)19-16(20)13-8-10-4-1-2-7-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=BXABDEVENMKCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116180 SCANS=13746 65.998047 19199.0 68.995079 4853.0 69.655678 2968.0 73.970863 2179.0 78.91861 140972.0 82.416183 2697.0 99.453812 2328.0 104.310547 3046.0 112.985619 14797.0 117.034477 15485.0 118.679092 3170.0 118.993187 3245.0 126.011543 1180213.0 130.992584 5924.0 132.288483 2473.0 142.029739 273639.0 144.045395 262699.0 161.969452 2543.0 166.457397 2627.0 170.024734 274872.0 180.989563 28340.0 188.035263 11032.0 201.918198 2850.0 214.014618 35960.0 227.967255 11632.0 228.969757 79833.0 230.985779 18370.0 253.053268 19563.0 264.513 2628.0 278.02655 2565.0 296.981171 50213.0 297.042938 91467.0 297.151306 4405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116181 PEPMASS=321.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O2/c17-11-5-3-6-12(9-11)19-16(20)13-8-10-4-1-2-7-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=BXABDEVENMKCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116181 SCANS=13747 89.461746 2048.0 101.742706 2379.0 104.284782 3641.0 126.253799 2271.0 155.048218 2087.0 215.865784 2396.0 258.614685 2235.0 267.463593 2226.0 279.122559 1987.0 291.714996 2235.0 321.039429 122338.0 321.167725 9250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116182 PEPMASS=333.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)(2-iminochromen-3-yl)carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccccc2cc1C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O2/c17-11-5-3-6-12(9-11)19-16(20)13-8-10-4-1-2-7-14(10)21-15(13)18/h1-9,18H,(H,19,20) INCHIAUX=BXABDEVENMKCAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116182 SCANS=13748 55.47142 2298.0 65.014153 3322.0 66.756882 2859.0 71.734299 2151.0 87.568161 2242.0 111.294884 2379.0 117.935471 2272.0 126.011581 37621.0 142.029922 8818.0 144.045135 10588.0 170.024857 4911.0 176.501526 2283.0 178.993027 2916.0 264.948578 2662.0 292.985657 2983.0 297.044464 14407.0 332.993317 3956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116183 PEPMASS=376.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-9-5-13(6-10-15)19-24-18-4-2-1-3-17(18)20(25-19)23-16-11-7-14(8-12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=MWUQSPQEKVVGDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116183 SCANS=13749 50.015499 4898.0 51.023491 27785.0 53.039101 27502.0 65.038948 90465.0 73.952904 3651.0 75.023148 7641.0 78.034027 20753.0 79.018219 3898.0 80.970749 2948.0 81.033882 3904.0 82.396561 3534.0 86.999763 31476.0 90.033524 5426.0 92.049538 134884.0 95.049149 6227.0 102.034508 15379.0 102.528664 3263.0 107.65583 3099.0 114.9944 3556.0 117.044434 4904.0 118.052437 13492.0 120.044212 8305.0 121.028236 7031.0 129.01001 17610.0 130.039749 22667.0 138.0103 69769.0 139.005859 23230.0 155.073181 26707.0 166.065186 5947.0 167.073212 3948.0 168.080841 6924.0 178.065399 6202.0 189.213776 3540.0 191.059982 4152.0 192.067627 7678.0 192.762085 4170.0 193.07579 37001.0 194.083481 58184.0 195.091873 69437.0 196.076447 16311.0 204.067947 3936.0 209.332489 3039.0 212.070068 6762.0 214.007202 4180.0 214.041504 269110.0 218.07135 32325.0 219.079132 19141.0 220.086578 270404.0 221.070206 39744.0 236.080292 10540.0 239.036667 3732700.0 246.065872 22533.0 258.031555 60487.0 264.076355 336309.0 279.06723 4622.0 291.069397 6405.0 292.076141 13397.0 294.101593 6030.0 295.108032 4206.0 296.118378 5793.0 305.087433 4497.0 328.061951 6619.0 330.078461 498381.0 331.088013 46112.0 332.094208 829802.0 340.107269 16500.0 358.074158 44057.0 376.083984 5409919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116184 PEPMASS=374.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[2-(4-chlorophenyl)quinazolin-4-yl]amino}benzoic acid, chloride CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 INCHI=InChI=1S/C21H14ClN3O2/c22-15-9-5-13(6-10-15)19-24-18-4-2-1-3-17(18)20(25-19)23-16-11-7-14(8-12-16)21(26)27/h1-12H,(H,26,27)(H,23,24,25) INCHIAUX=MWUQSPQEKVVGDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116184 SCANS=13750 92.395393 2996.0 94.882912 2634.0 104.310997 3456.0 117.045433 13155.0 132.399551 2995.0 142.040771 3937.0 175.544296 2870.0 193.076935 105977.0 202.004242 2667.0 218.072235 63276.0 253.053497 3610.0 254.048935 94430.0 255.032196 2953.0 255.150009 2821.0 265.042023 4578.0 292.087952 2920.0 294.104218 6032.0 297.090515 11211.0 303.06897 5218.0 328.064575 219945.0 329.077362 4682.0 330.080292 942695.0 374.070068 1052909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116185 PEPMASS=311.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C19H18O4/c1-11-7-12(2)19-14(8-11)15(20)10-17(23-19)13-5-6-16(21-3)18(9-13)22-4/h5-10H,1-4H3 INCHIAUX=DMFJUBQCIPXKNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116185 SCANS=13751 51.129051 41741.0 68.99762 67175.0 75.735657 50094.0 77.735703 45334.0 79.054619 280793.0 81.773972 43531.0 82.39357 56947.0 84.815453 46260.0 91.054123 105703.0 92.372147 57276.0 93.069717 58987.0 100.450897 46479.0 102.046432 218804.0 104.279716 53641.0 105.069939 509011.0 106.003067 48427.0 107.048866 364599.0 110.575996 43238.0 114.076569 48533.0 118.647881 53714.0 119.048599 79752.0 121.064583 382396.0 131.050583 49482.0 133.064743 1379260.0 133.075821 70214.0 136.202988 48085.0 143.470673 45952.0 148.051819 234136.0 149.059402 1293430.0 154.025696 95359.0 157.96405 57720.0 163.074844 395168.0 165.054565 114810.0 165.07019 58539.0 166.062607 168842.0 167.069748 59597.0 173.022064 59201.0 174.067383 867369.0 179.085114 197049.0 185.390717 51482.0 189.053802 413316.0 193.101288 91235.0 195.07991 58006.0 207.080536 106561.0 209.097122 74654.0 218.172333 48309.0 221.095093 235864.0 222.103302 165410.0 225.090347 208717.0 233.095367 260073.0 235.074951 216774.0 237.09082 67214.0 238.098434 5975829.0 239.106705 229630.0 249.090729 1070196.0 250.098465 590838.0 251.106079 585440.0 252.114517 72753.0 253.085663 1222984.0 265.085052 947267.0 266.092346 885337.0 267.101105 29974444.0 268.107147 184763.0 278.09314 72121.0 279.100555 790521.0 280.072083 96773.0 281.080231 6380329.0 282.088196 14292715.0 293.080139 2343784.0 293.782867 75419.0 294.084381 82213.0 295.096008 106533912.0 296.103546 8446872.0 309.707489 89804.0 310.120758 63667.0 311.127075 116200464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116186 PEPMASS=333.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC INCHI=InChI=1S/C19H18O4/c1-11-7-12(2)19-14(8-11)15(20)10-17(23-19)13-5-6-16(21-3)18(9-13)22-4/h5-10H,1-4H3 INCHIAUX=DMFJUBQCIPXKNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116186 SCANS=13752 50.59465 2035.0 52.831341 2033.0 85.717346 2435.0 104.754677 2409.0 118.653351 2419.0 130.290939 2544.0 131.514542 2058.0 179.701309 2561.0 212.364059 4020.0 220.61879 2393.0 314.370941 2330.0 333.109436 152249.0 333.2034 4742.0 351.119812 4875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116187 PEPMASS=379.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methoxy-4-(1-methyl-2-oxo-2-phenylethoxy)-7,8,9,10-tetrahydrobenzo[1,2-c]chr omen-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c(c(=O)oc2c1OC(C)C(=O)c1ccccc1)CCCC3 INCHI=InChI=1S/C23H22O5/c1-14(20(24)15-8-4-3-5-9-15)27-22-19(26-2)13-12-17-16-10-6-7-11-18(16)23(25)28-21(17)22/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3 INCHIAUX=IWQNLEQMXRCTIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116187 SCANS=13753 53.03912 25518.0 55.01841 11757.0 58.748699 2620.0 67.054657 6745.0 73.955147 2760.0 79.054512 65092.0 91.054512 5186.0 92.381233 2683.0 95.049477 6630.0 103.054207 44120.0 105.033501 149531.0 105.069923 817334.0 107.049377 3324.0 111.044579 2619.0 115.054382 4816.0 123.043907 11526.0 124.88092 2755.0 128.061935 17817.0 129.069901 38461.0 131.085419 5245.0 133.064743 165736.0 134.07251 4588.0 136.217957 3323.0 137.059555 11478.0 141.069839 25374.0 143.085144 5263.0 145.064865 5740.0 153.054703 6321.0 157.06459 66020.0 158.07225 3141.0 159.079971 11483.0 161.080612 2694.0 161.095734 5229.0 162.067749 3680.0 169.064728 41692.0 171.081131 4648.0 174.067291 4057.0 175.038818 5848.0 175.074432 3799.0 176.046616 15368.0 177.056152 2987.0 185.059341 48065.0 186.067993 11950.0 187.07579 19470.0 189.090927 39366.0 190.062531 69455.0 197.059616 28185.0 199.075287 4264.0 201.091827 3703.0 202.061798 11272.0 203.069946 17955.0 204.078217 58692.0 205.049789 13213.0 214.062531 3479.0 215.07016 5075.0 217.085785 39353.0 218.057419 3361.0 218.093506 13574.0 219.101746 2964.0 230.057495 15990.0 231.065109 57324.0 232.072968 167031.0 245.080627 138777.0 246.088135 74567.0 247.096298 866402.0 273.111542 4780.0 346.121307 10079.0 379.153839 177898.0 379.267181 4434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116188 PEPMASS=401.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methoxy-4-(1-methyl-2-oxo-2-phenylethoxy)-7,8,9,10-tetrahydrobenzo[1,2-c]chr omen-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c(c(=O)oc2c1OC(C)C(=O)c1ccccc1)CCCC3 INCHI=InChI=1S/C23H22O5/c1-14(20(24)15-8-4-3-5-9-15)27-22-19(26-2)13-12-17-16-10-6-7-11-18(16)23(25)28-21(17)22/h3-5,8-9,12-14H,6-7,10-11H2,1-2H3 INCHIAUX=IWQNLEQMXRCTIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116188 SCANS=13754 60.973179 14187.0 66.694138 12971.0 75.038231 15577.0 102.263496 15761.0 104.293297 15080.0 239.067184 351721.0 251.067596 112306.0 253.047226 397196.0 266.992493 20928.0 267.062866 410449.0 268.070251 10397037.0 269.078094 3166834.0 281.079102 19865.0 286.080383 276257.0 287.088928 71590.0 309.096771 199921.0 310.103577 83536.0 315.476562 16868.0 367.910492 16163.0 401.135559 45624208.0 403.219391 18755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116189 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2-methoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H14O4/c1-19-15-5-3-2-4-12(15)6-8-14(18)13-7-9-16-17(10-13)21-11-20-16/h2-10H,11H2,1H3/b8-6+ INCHIAUX=WLPPIQFQOIOZAI-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116189 SCANS=13755 50.015808 45423.0 51.023762 52005.0 53.002762 55649.0 55.018311 359353.0 57.47826 33829.0 58.897339 33835.0 63.02356 59553.0 65.03904 875903.0 66.046829 1985908.0 68.026123 184178.0 68.997543 504033.0 75.172798 36710.0 77.034576 32835.0 77.039062 129968.0 79.05455 4548602.0 81.033821 140921.0 89.038742 648893.0 90.046532 693821.0 91.054451 620343.0 92.026031 121427.0 93.033768 136091.0 94.041451 292147.0 95.012863 462178.0 95.049179 238344.0 102.045959 264532.0 103.054237 8071871.0 105.069923 6100955.0 107.049103 133057.0 108.056686 234467.0 109.064857 660518.0 115.054207 251268.0 117.033501 611838.0 118.041344 23811718.0 121.028572 149346.0 121.064957 199109.0 122.036011 133820.0 125.023216 77663.0 131.049164 209784.0 131.059891 38804.0 133.06485 52704484.0 135.044037 1399914.0 137.059998 74458.0 139.040161 58308.0 145.028748 486415.0 146.036057 517291.0 147.044037 1399965.0 149.023361 9013781.0 153.070877 74333.0 154.077744 73128.0 161.059738 82498448.0 163.038437 303168.0 165.069824 859186.0 166.077438 156718.0 168.057785 70520.0 174.091431 137439.0 175.038895 5645999.0 177.071304 64787.0 178.077118 32508.0 179.085861 71397.0 181.065002 179469.0 182.072708 736401.0 183.081619 292366.0 192.056396 152744.0 193.064514 67633.0 194.072342 196630.0 195.082123 40238.0 196.051315 61803.0 197.095901 571375.0 207.081116 46346.0 209.095993 47245.0 210.05011 45037.0 210.068634 440450.0 211.074707 478657.0 220.052307 118836.0 221.058884 40792.0 222.067123 370836.0 225.054047 52136.0 225.067413 47225.0 225.090607 652065.0 235.074554 394076.0 235.787308 37203.0 237.054428 42115.0 238.062775 148422.0 241.085571 431502.0 250.062408 200844.0 253.05336 69067.0 253.085419 1918364.0 255.100082 274076.0 265.085724 848423.0 268.072449 205837.0 276.38327 38329.0 283.096161 52533672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116190 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2-methoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H14O4/c1-19-15-5-3-2-4-12(15)6-8-14(18)13-7-9-16-17(10-13)21-11-20-16/h2-10H,11H2,1H3/b8-6+ INCHIAUX=WLPPIQFQOIOZAI-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116190 SCANS=13756 51.02354 10684.0 53.002659 14477.0 53.03904 12478.0 55.018299 18831.0 65.038971 52369.0 67.018211 4941.0 68.997498 37631.0 77.038689 4325.0 79.054527 89989.0 84.959953 4109.0 89.038887 3472.0 91.054703 20070.0 95.012962 36220.0 95.049278 4288.0 97.549896 2875.0 103.054207 26010.0 104.271027 3602.0 105.033463 12322.0 105.069893 328609.0 107.049088 13985.0 113.41523 3549.0 115.054108 11573.0 118.041267 112286.0 119.049957 4249.0 125.02356 6648.0 131.048706 6352.0 133.064545 22663.0 134.639542 3231.0 135.044022 2942578.0 137.060226 3959.0 139.0392 4332.0 141.069214 3173.0 143.383392 3162.0 146.036041 128060.0 147.044083 19925.0 149.023315 1182018.0 161.059647 483150.0 165.068863 20073.0 175.038559 30265.0 177.054276 3991.0 182.072021 5112.0 183.08046 20866.0 211.075302 14839.0 225.054123 3184.0 241.085678 1389958.0 268.072937 3917.0 283.09613 860348.0 293.78598 3138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116191 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2-methoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H14O4/c1-19-15-5-3-2-4-12(15)6-8-14(18)13-7-9-16-17(10-13)21-11-20-16/h2-10H,11H2,1H3/b8-6+ INCHIAUX=WLPPIQFQOIOZAI-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116191 SCANS=13757 55.79266 1985.0 57.584358 2252.0 63.589851 2087.0 67.181847 2682.0 73.720627 1867.0 74.493843 2208.0 80.731033 2129.0 92.369202 2939.0 130.02861 2366.0 146.839615 2066.0 243.845261 2362.0 254.395477 2288.0 305.077942 115576.0 305.169495 3378.0 305.208801 3428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116192 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3'-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=DYARIVMCYYQNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116192 SCANS=13758 50.528542 3559.0 55.018459 13150.0 58.57365 3364.0 65.039017 51750.0 68.997482 209748.0 69.033859 17745.0 70.137428 3360.0 71.013321 4168.0 79.018288 3692.0 81.033699 44901.0 82.391617 3515.0 91.054337 70113.0 93.03376 5314.0 94.040779 4947.0 95.012863 55500.0 98.984123 4227.0 109.028526 44541.0 111.044022 59539.0 115.053864 3632.0 119.049103 180586.0 120.588791 3544.0 121.028503 54983.0 121.038986 12346.0 127.039146 19487.0 128.06192 14304.0 129.069412 4467.0 131.048752 4786.0 131.085892 3565.0 133.028534 3429.0 136.202621 3349.0 137.0233 847788.0 141.069656 26418.0 143.085281 7412.0 145.028381 631958.0 152.061874 4816.0 153.070053 32857.0 155.033813 394034.0 157.064743 39542.0 159.079971 5692.0 163.03772 5466.0 165.069489 27413.0 169.064957 70401.0 171.079895 39489.0 181.064667 45246.0 183.911377 3984.0 185.060028 28436.0 187.03923 5749.0 187.075684 25969.0 199.074768 45011.0 213.054352 21126.0 227.069916 215420.0 237.05481 16809.0 238.063354 14434.0 254.056778 4937.0 255.064804 14157766.0 300.122559 5795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116193 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=DYARIVMCYYQNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116193 SCANS=13759 57.16806 2846.0 65.002831 11964.0 65.021912 3183.0 65.039352 3083.0 71.462502 3233.0 86.218781 3131.0 89.039467 16464.0 91.018883 441505.0 93.034523 15845.0 103.018997 3146.0 108.021431 4587.0 109.02961 6624.0 116.928436 3413.0 117.034714 208101.0 123.045097 6765.0 132.021881 5773.0 133.029617 67407.0 135.008942 527703.0 141.034973 4693.0 143.04985 5261.0 145.030426 4492.0 152.063309 6068.0 153.019562 258298.0 153.070908 12278.0 155.050247 16892.0 157.065887 19604.0 159.045502 7250.0 160.016434 6680.0 161.024765 36154.0 165.071426 4240.0 167.050491 25311.0 169.066086 62936.0 180.058304 110708.0 181.06636 100993.0 182.037781 24516.0 183.045242 81598.0 184.053009 5062.0 185.024399 36745.0 185.061111 86729.0 195.045883 42759.0 196.053192 142383.0 197.061157 130668.0 198.031845 4028.0 207.045609 13733.0 208.053162 103917.0 209.061127 186538.0 210.03244 35527.0 211.040085 83184.0 216.921661 4623.0 223.039566 19810.0 224.048111 280956.0 225.055923 167767.0 234.932526 4032.0 235.039734 32463.0 238.957947 2919.0 240.043228 4686.0 251.034988 3783.0 251.999557 5755.0 252.043503 31579.0 253.050964 6405588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116194 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3'-Dihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=DYARIVMCYYQNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116194 SCANS=13760 52.643341 2997.0 56.828468 3010.0 57.15366 3450.0 62.272789 3050.0 63.34536 2872.0 73.959 3469.0 91.018959 84643.0 93.088211 4081.0 117.034737 36907.0 118.66201 3043.0 133.029785 14026.0 135.008789 143362.0 153.01944 70846.0 161.024323 7302.0 169.065582 5189.0 179.662155 3510.0 180.057968 20365.0 181.06636 18361.0 183.045212 18814.0 185.025604 4845.0 185.060989 20277.0 195.045639 5810.0 196.052704 29421.0 197.061584 27609.0 208.052948 22919.0 209.061539 35501.0 209.200073 11135.0 211.040451 18620.0 223.039886 3499.0 224.048645 61496.0 225.055954 48826.0 252.042709 7318.0 253.051071 4429168.0 254.055389 3175.0 303.845642 4017.0 459.139008 3408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116195 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3'-Dihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)14-8-13(18)12-5-4-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=DYARIVMCYYQNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116195 SCANS=13761 58.46553 1875.0 59.282669 1989.0 60.532429 2043.0 84.959793 2078.0 92.368942 3916.0 95.434067 2363.0 112.978027 2429.0 149.909698 2326.0 157.95546 2310.0 167.382111 2188.0 277.046722 390682.0 294.918884 4105.0 295.057312 15804.0 318.072418 8950.0 350.306793 2208.0 389.119232 2362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116196 PEPMASS=313.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-Diphenyl-7-hydroxycoumarin CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H INCHIAUX=AABUKWVVUWBZCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116196 SCANS=13762 63.02356 5348.0 65.002708 20614.0 82.927223 2954.0 83.328194 2830.0 91.018761 54157.0 92.381599 4067.0 117.034569 300197.0 135.008591 14781.0 137.215057 3330.0 165.070999 12441.0 167.049286 3007.0 180.058426 22396.0 193.066208 6878.0 208.052979 177623.0 208.378586 7396.0 208.397766 4321.0 215.086609 35376.0 217.102341 18648.0 228.094788 4855.0 229.101761 18410.0 235.040634 3869.0 236.047333 5467.0 237.055573 3711.0 239.086685 30624.0 241.102203 126820.0 243.081497 61254.0 245.098129 24739.0 248.047424 3373.0 256.088593 34448.0 257.096832 17742.0 267.081757 146284.0 268.090118 12444.0 269.097382 1543097.0 271.076385 144324.0 276.888 3529.0 283.076141 17309.0 284.084564 60107.0 285.092194 422319.0 311.072235 20474.0 311.643829 3738.0 312.080719 4821.0 313.087219 6911154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116197 PEPMASS=315.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-Diphenyl-7-hydroxycoumarin CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H INCHIAUX=AABUKWVVUWBZCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116197 SCANS=13763 55.01841 20213.0 58.741459 3326.0 59.394119 3035.0 61.096951 3475.0 65.039078 6126.0 68.997437 125245.0 69.001556 5443.0 73.941132 3907.0 81.033768 13747.0 82.386337 6149.0 84.106339 4517.0 88.284416 3423.0 91.054329 150399.0 91.963692 3809.0 95.012787 20441.0 97.504372 3715.0 103.053963 20481.0 105.033463 92017.0 107.049004 46963.0 115.054039 50300.0 121.028351 14898.0 126.046913 3150.0 127.03949 7156.0 131.049179 22448.0 136.192459 3586.0 137.02327 151348.0 137.034195 6909.0 139.054276 3609.0 141.06958 23488.0 152.062256 33516.0 153.069702 141899.0 157.065414 4295.0 164.063965 3338.0 165.069824 1456559.0 166.077957 33691.0 169.898438 3815.0 178.07753 62432.0 181.064697 2384947.0 191.084824 8593.0 193.064392 25012.0 194.072433 141074.0 202.077499 137645.0 203.084915 43916.0 204.092621 14365.0 205.064453 4672.0 209.059967 57078.0 210.067474 44673.0 215.085464 221853.0 216.070129 7074.0 216.093262 151171.0 217.101013 295673.0 218.072647 22144.0 221.061264 3958.0 222.06839 5950.0 226.077209 137338.0 227.08551 56444.0 228.093033 273117.0 229.100739 121184.0 231.07988 131577.0 231.116287 41057.0 232.08847 14842.0 239.085175 230277.0 240.093002 238094.0 241.100708 685818.0 242.071335 4473.0 242.108459 26732.0 243.079849 14971.0 243.116531 5730.0 244.087769 324510.0 245.095764 18122.0 247.079346 3622.0 247.109756 4593.0 249.054932 20138.0 250.080582 52814.0 251.085571 45332.0 252.092926 636771.0 253.100967 119893.0 254.108246 13905.0 255.079926 181142.0 256.088043 103482.0 257.095428 39069.0 258.103607 25498.0 259.111328 1389634.0 268.087616 94273.0 269.095612 212096.0 269.128021 7724.0 270.103485 87886.0 271.074982 55025.0 272.083862 34960.0 273.091003 5400.0 279.089905 18800.0 283.075256 17931.0 285.09024 7751.0 286.097687 21259.0 287.07019 6223.0 287.105011 61319.0 297.091095 16381.0 300.076508 19216.0 313.087921 4931.0 313.661194 6512.0 314.091583 14165.0 315.100861 5983587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116198 PEPMASS=337.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-Diphenyl-7-hydroxycoumarin CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H INCHIAUX=AABUKWVVUWBZCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116198 SCANS=13764 56.745991 2424.0 68.724327 2249.0 70.953682 2282.0 82.383682 3797.0 84.960167 2558.0 92.359749 2482.0 167.858505 2352.0 179.30304 2674.0 235.766708 2809.0 238.180954 2480.0 274.82663 2594.0 276.938782 3529.0 337.082855 1926865.0 355.094147 22945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116199 PEPMASS=627.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-Diphenyl-7-hydroxycoumarin CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C21H14O3/c22-16-11-12-17-18(13-16)24-21(23)20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h1-13,22H INCHIAUX=AABUKWVVUWBZCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116199 SCANS=13765 61.358421 2724.0 62.71027 2465.0 65.372414 2492.0 65.725647 2441.0 66.741692 2881.0 74.264877 2668.0 117.034187 2768.0 209.622559 2947.0 269.096863 20522.0 313.087158 148609.0 339.181335 3501.0 374.294769 2855.0 413.061035 3179.0 571.884949 3282.0 626.702576 2983.0 655.134216 3120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116200 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=50-03-3 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116200 SCANS=13766 55.0186 869443.0 55.05489 762445.0 61.029018 1154536.0 61.225121 402809.0 63.198261 501199.0 66.729858 674219.0 67.054764 2647320.0 69.033836 998036.0 69.070419 1125504.0 71.049873 459100.0 71.241364 413049.0 79.054626 3819078.0 81.070396 4137619.0 83.049538 4045044.0 89.986603 473240.0 91.054657 5415897.0 92.927673 558175.0 93.070328 4098033.0 95.085747 2362687.0 97.05838 899741.0 97.065163 15202359.0 99.044342 2530667.0 101.023613 4196111.0 103.039291 831416.0 104.262459 572214.0 105.070343 9888735.0 107.049889 585507.0 107.08596 4149384.0 109.065178 6442936.0 115.054398 546895.0 117.069931 2842778.0 119.085701 13512182.0 121.064911 25825382.0 121.101418 965385.0 123.080513 7923660.0 128.061859 870250.0 129.069931 2636244.0 131.08577 6174612.0 133.064987 1022092.0 133.101364 3735416.0 135.080353 4809977.0 137.095795 624703.0 139.074203 530617.0 141.069794 2161123.0 142.077789 1119271.0 143.085678 7647594.0 144.057053 606498.0 145.064728 800296.0 145.101044 9401704.0 147.0802 4174782.0 147.117096 4025553.0 149.095169 1653094.0 151.0746 569198.0 153.070053 756555.0 154.076645 845912.0 155.085251 4285642.0 157.100983 7269149.0 159.080383 3331580.0 159.116302 4682837.0 161.095947 2460864.0 163.111343 6445803.0 167.085526 1107476.0 168.09317 669374.0 169.101135 6165931.0 171.079926 900769.0 171.116455 3970330.0 173.096344 3400630.0 173.132324 1021058.0 175.111404 2433505.0 179.085266 916969.0 181.100342 2544050.0 182.109329 717224.0 183.11676 6027394.0 185.095322 2949147.0 185.13205 3611142.0 187.111771 4606187.0 189.127151 2097776.0 193.10083 1179956.0 194.108841 596482.0 195.116806 2941613.0 197.095413 892668.0 197.132095 2097796.0 199.112244 1147900.0 199.148056 899710.0 201.126663 1175049.0 207.116562 2243221.0 209.131638 2775674.0 211.111465 2125755.0 211.148239 697641.0 213.127426 3808673.0 215.142059 527346.0 221.13237 1069391.0 223.147217 2864659.0 225.127274 2758799.0 226.134186 770738.0 227.142868 1204024.0 229.158112 705154.0 237.127579 908963.0 239.142471 4765310.0 241.158157 10834569.0 249.162704 2268507.0 251.142273 2634343.0 253.158234 1959560.0 263.144165 867638.0 263.179352 937343.0 265.157806 862018.0 267.142548 939384.0 267.173218 5445363.0 269.154846 927597.0 269.189789 2399686.0 281.153351 2383837.0 281.189606 3879018.0 287.200836 735893.0 291.173401 7437996.0 297.186249 683128.0 299.200195 3147054.0 309.184021 30363730.0 327.15097 1106040.0 327.194824 31840334.0 345.205719 6644236.0 369.206116 5291997.0 387.215729 4696915.0 405.226288 68500784.0 429.035461 523922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116201 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=50-03-3 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116201 SCANS=13767 55.53986 42625.0 58.949871 48544.0 62.555729 42891.0 73.510979 42049.0 82.387611 46791.0 104.272102 41918.0 109.527443 46192.0 118.635078 76253.0 136.18187 62598.0 169.963684 45297.0 439.190857 84346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116202 PEPMASS=427.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=50-03-3 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116202 SCANS=13768 50.43594 8418.0 61.081779 8120.0 71.147369 9388.0 246.138153 8634.0 288.138489 9208.0 340.33197 8625.0 427.208435 4429668.0 445.215851 9133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116203 PEPMASS=403.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=50-03-3 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=ALEXXDVDDISNDU-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116203 SCANS=13769 54.298611 7688.0 57.034119 12693.0 59.01347 14382342.0 62.594238 7955.0 71.01355 19871.0 73.029251 106694.0 79.054993 9334.0 86.599609 8644.0 92.369438 12330.0 101.024323 79491.0 107.049881 9843.0 109.065788 40772.0 111.044991 10876.0 113.94902 9246.0 118.64547 11124.0 123.045357 50181.0 123.081413 41033.0 125.060669 120067.0 135.081802 36280.0 137.060883 85908.0 151.075394 9703.0 189.092285 85311.0 231.139221 41850.0 271.17392 9692.0 279.13974 17562.0 281.117737 13154.0 282.12616 355572.0 283.171539 8982.0 295.136902 12969.0 297.149689 241128.0 297.186035 10287.0 301.180573 168282.0 303.423004 50024.0 313.180267 19451.0 315.160797 14105.0 329.175446 362108.0 331.190308 142569.0 341.215118 12455.0 342.183502 10797.0 343.191559 396318.0 345.16861 14555.0 347.186798 34763.0 363.180237 33758.0 373.20166 19940.0 385.20282 16037.0 403.212952 338650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116204 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cabreuvin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1 INCHI=InChI=1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3 INCHIAUX=UKWLNMIPRJLYGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116204 SCANS=13770 65.038849 9462.0 66.046738 22316.0 68.997353 18194.0 78.046623 4448.0 79.018143 138693.0 79.054466 8778.0 81.034027 4743.0 84.960114 9433.0 88.925194 5342.0 89.03849 4735.0 91.049591 4785.0 91.054558 88947.0 92.026039 8235.0 93.03347 6764.0 94.041458 10340.0 95.049301 37569.0 96.056297 8845.0 102.047073 5816.0 103.054382 10306.0 105.033478 24003.0 106.041077 26721.0 107.012733 159362.0 107.049019 45983.0 108.056824 18778.0 109.064453 7813.0 118.041183 60782.0 118.651894 4916.0 119.049133 69597.0 120.056877 48413.0 121.028191 21182.0 121.064743 165682.0 122.036591 81009.0 123.043762 8024.0 124.050873 70186.0 125.053459 21926.0 131.049042 5927.0 132.056717 73754.0 133.02829 37562.0 133.065094 4690.0 135.044037 120077.0 136.209335 4544.0 137.022919 27535.0 137.059921 42277.0 138.027328 21635.0 145.028 61413.0 146.036285 28097.0 147.044083 52255.0 148.051788 452012.0 149.023132 8953.0 150.030762 32064.0 151.038864 938648.0 151.075363 61996.0 153.069794 26996.0 157.971542 6149.0 161.059753 18142.0 162.067795 7022.0 163.038773 26109.0 163.075043 52710.0 165.054199 24164.0 165.070084 28673.0 166.057846 25984.0 167.01326 28351.0 168.016342 17878.0 168.041794 171144.0 168.055954 6785.0 169.049728 6735.0 169.064819 10725.0 171.079788 11231.0 173.022995 10271.0 175.038132 22147.0 176.046722 649351.0 177.054581 156204.0 178.025635 7091.0 178.062378 4837.0 181.049362 1066239.0 181.06456 75920.0 182.072144 48077.0 183.077759 40234.0 184.051315 7945.0 185.095474 9721.0 187.02095 33565.0 188.023605 36613.0 190.061661 6375.0 193.063248 7647.0 194.073303 7278.0 195.080185 31962.0 196.05191 6754.0 196.087952 22550.0 197.059555 120681.0 197.094498 8869.0 198.067276 47006.0 199.073059 63547.0 201.053284 6859.0 207.064651 5694.0 208.051697 36693.0 208.088028 10501.0 209.060257 162277.0 210.067703 56080.0 211.075089 271934.0 212.046997 9357.0 212.082321 7486.0 213.057266 37677.0 213.09079 425173.0 214.062164 42502.0 214.097549 8993.0 215.048935 37485.0 215.071121 6969.0 216.054413 86831.0 221.059357 20998.0 223.036514 5598.0 223.07518 29406.0 224.083069 224452.0 225.052994 32300.0 225.090881 59522.0 226.061874 59829.0 226.098709 61566.0 227.069962 349983.0 228.077942 60588.0 235.074387 18187.0 236.046112 62013.0 237.054398 315712.0 238.062805 70044.0 239.069839 210494.0 239.090897 4506.0 240.077957 148867.0 241.085709 310668.0 242.093155 83217.0 246.067398 26478.0 247.070099 136304.0 248.899292 5534.0 250.062363 6654.0 251.070007 3477856.0 252.077744 871995.0 253.05629 6103.0 253.085236 130558.0 254.057022 64285.0 254.090302 51276.0 255.064926 426287.0 256.072327 95163.0 257.116852 470221.0 264.041199 8811.0 265.049133 183411.0 266.056427 139109.0 267.064392 370391.0 268.071808 38511.0 269.080475 3266479.0 270.087891 200300.0 271.142334 6797.0 279.064819 1794451.0 280.072693 1079939.0 280.10025 17050.0 281.080475 683640.0 282.051361 21056.0 282.08783 90109.0 283.059784 919949.0 284.06781 87015.0 285.075226 21197.0 285.108521 7099.0 295.059784 59363.0 295.106903 128889.0 297.075409 8318240.0 298.082977 417357.0 311.681183 6668.0 312.062317 7146.0 313.106537 16177586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116205 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cabreuvin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1 INCHI=InChI=1S/C18H16O5/c1-20-12-5-6-13-16(9-12)23-10-14(18(13)19)11-4-7-15(21-2)17(8-11)22-3/h4-10H,1-3H3 INCHIAUX=UKWLNMIPRJLYGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116205 SCANS=13771 73.320053 2211.0 73.948776 2398.0 97.852821 2391.0 151.679199 2369.0 193.445877 2907.0 335.088989 1905961.0 335.133942 116382.0 353.10025 37795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116206 PEPMASS=364.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Coumarin 338 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3 INCHI=InChI=1S/C20H23NO4/c1-20(2,3)25-19(23)15-11-13-10-12-6-4-8-21-9-5-7-14(16(12)21)17(13)24-18(15)22/h10-11H,4-9H2,1-3H3 INCHIAUX=XSHJSSYQUYNTBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116206 SCANS=13772 97.581932 16139.0 118.627953 14386.0 144.328873 14522.0 157.9366 16330.0 169.682571 17609.0 176.118759 13970.0 183.872772 18123.0 206.315796 17110.0 214.444473 16944.0 218.117691 19915.0 308.088684 32329644.0 349.114471 122734.0 364.151062 8353685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116207 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Coumarin 338 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3 INCHI=InChI=1S/C20H23NO4/c1-20(2,3)25-19(23)15-11-13-10-12-6-4-8-21-9-5-7-14(16(12)21)17(13)24-18(15)22/h10-11H,4-9H2,1-3H3 INCHIAUX=XSHJSSYQUYNTBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116207 SCANS=13773 60.8731 2555.0 92.353622 3696.0 93.036491 4405.0 115.627151 2327.0 157.931396 2831.0 184.112305 10844.0 186.089767 2948.0 212.071594 3259.0 212.106918 71103.0 213.112228 48118.0 214.085968 58815.0 214.117859 55742.0 240.102188 43969.0 241.105713 136058.0 242.113098 59032.0 257.101532 3017.0 258.076324 63955.0 258.106598 5699.0 268.096497 772751.0 284.088409 3018.0 285.098328 72001.0 286.105255 571074.0 314.068939 3656.0 316.086273 4946.0 342.041931 2919.0 342.167236 102260.0 394.529083 3229.0 600.420959 2740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116208 PEPMASS=272.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(3-methoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=QSPWHYKWXYTIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116208 SCANS=13774 51.023418 10591.0 52.707321 2763.0 53.002769 33439.0 53.039089 15784.0 55.018379 35702.0 65.038963 106606.0 67.018143 6329.0 68.997482 95408.0 69.033943 3257.0 71.013138 5382.0 73.94812 2607.0 79.017967 2845.0 79.054512 3873.0 82.391907 3706.0 84.959839 2883.0 90.817009 3130.0 91.05439 12338.0 91.599167 2661.0 92.025848 5234.0 93.03363 27573.0 95.012863 87242.0 95.049301 63005.0 107.036537 6675.0 107.04908 2986.0 109.028198 2707.0 111.044029 50073.0 118.792778 3081.0 121.028671 3326.0 122.059967 80317.0 123.043999 112367.0 125.023331 24938.0 125.059593 86259.0 135.055038 14067.0 139.039001 12984.0 144.764374 2924.0 148.038895 4565.0 149.02327 4050048.0 150.054794 147040.0 150.068787 4123.0 212.973801 5495.0 254.080917 4866.0 272.091278 1746158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116209 PEPMASS=294.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(3-methoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=QSPWHYKWXYTIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116209 SCANS=13775 64.916367 1898.0 87.085609 2418.0 90.776466 2145.0 99.0121 2329.0 109.796188 2381.0 115.963898 2770.0 146.046585 2206.0 149.059692 2589.0 294.073029 524252.0 312.082916 3227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116210 PEPMASS=270.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(3-methoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=QSPWHYKWXYTIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116210 SCANS=13776 65.002853 22996.0 78.918472 3810.0 79.486954 2748.0 80.916397 2918.0 85.83226 2184.0 91.018784 124821.0 92.050369 9060.0 93.03447 117331.0 95.01368 4719.0 104.050743 4076.0 107.037773 3693.0 108.021553 10656.0 109.029091 22661.0 117.810966 2493.0 121.029404 47535.0 134.02478 323710.0 148.039963 3576.0 151.021255 2304.0 165.389252 2769.0 182.037445 13357.0 184.053238 4128.0 197.047714 2505.0 224.036026 4256.0 225.042343 18327.0 226.051086 120769.0 227.059158 4766.0 230.362473 2479.0 240.066254 31130.0 241.260193 2346.0 242.082108 21281.0 254.046082 71467.0 255.05394 30551.0 264.409576 3087.0 270.077423 817218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116211 PEPMASS=306.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(3-methoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C15H13NO4/c1-18-12-4-2-3-11(8-12)16-15(17)10-5-6-13-14(7-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=QSPWHYKWXYTIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116211 SCANS=13777 65.266167 2177.0 76.706352 2343.0 80.754677 2250.0 82.402229 2401.0 85.122658 2146.0 88.463409 2183.0 92.380882 2493.0 106.106979 2057.0 123.033203 2244.0 136.209854 2990.0 184.118484 2065.0 209.400406 4293.0 209.42099 4416.0 228.68219 2398.0 305.987305 4482.0 314.975739 2329.0 324.820557 2339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116212 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116212 SCANS=13778 50.876709 2748.0 54.115959 2876.0 65.230461 3429.0 69.033669 16395.0 70.473701 3379.0 71.436333 2970.0 83.489128 3726.0 86.07058 3171.0 86.873253 3723.0 88.127747 3233.0 107.012627 5516.0 109.028221 3504.0 121.028214 4962.0 122.035919 24614.0 125.023193 8148.0 133.027939 8415.0 136.182388 4096.0 137.023056 3922.0 148.014221 3731.0 148.051788 42939.0 149.022568 4128.0 149.059647 137482.0 150.030624 22701.0 151.025711 6788.0 151.038925 165729.0 151.052719 5382.0 153.018143 306514.0 167.03363 7869.0 168.04158 79405.0 171.0289 51638.0 175.038467 19716.0 177.054901 4408.0 178.996689 3474.0 179.033798 7468.0 181.012741 49383.0 181.064697 6176.0 191.0327 4293.0 195.028595 50953.0 197.008102 4833.0 199.023239 93215.0 199.075027 7924.0 203.033905 15694.0 213.054581 7164.0 225.053543 4848.0 226.059128 3659.0 227.069885 153868.0 230.05722 13761.0 237.053467 6877.0 238.063217 3786.0 239.06955 3697.0 240.077362 4595.0 241.049469 24673.0 243.06485 4658.0 245.081421 7375.0 251.069656 43527.0 253.050323 4403.0 254.056686 59687.0 255.064819 433450.0 258.052673 29932.0 259.05896 6498.0 266.924164 3443.0 267.065247 8104.0 269.045959 11755.0 269.080139 165868.0 269.11377 5987.0 270.051239 20960.0 270.088165 34221.0 271.059143 16386.0 272.067261 51442.0 273.076141 52574.0 279.061951 5134.0 281.08075 20183.0 282.016724 4060.0 282.051819 138108.0 283.059753 528429.0 284.033905 10763.0 284.067627 24496.0 285.04007 13460.0 285.075745 39776.0 286.046844 173774.0 296.032898 6288.0 296.06723 41802.0 297.044067 7845.0 297.075348 401644.0 298.047668 33857.0 298.082764 432243.0 299.055634 27221.0 299.090332 6175.0 300.062347 473499.0 301.070099 963071.0 310.046509 100531.0 311.054291 60295.0 312.025665 58309.0 312.062744 40257.0 313.070007 279755.0 314.041412 508477.0 315.085815 611179.0 316.058105 16102.0 316.094849 6318.0 325.070251 436698.0 326.039948 23653.0 326.078522 61411.0 327.048889 177675.0 327.087006 129480.0 327.608673 3919.0 328.057281 156557.0 329.065033 1723491.0 330.071838 5172.0 341.065247 101310.0 341.733154 4012.0 343.080688 471778.0 344.088531 203535.0 345.058167 5294.0 359.111969 4686831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116213 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116213 SCANS=13779 52.089432 2848.0 67.054604 2693.0 69.033829 3427.0 71.048988 3544.0 118.675652 3515.0 121.028549 3680.0 122.035843 13631.0 124.721474 2900.0 125.023087 5603.0 133.02832 5481.0 136.233429 3891.0 148.051682 27478.0 149.059555 85798.0 150.031235 15624.0 151.038651 99004.0 153.017914 181195.0 168.041229 45019.0 171.028824 25144.0 174.793198 2862.0 175.038315 7571.0 179.033646 4015.0 181.01265 26302.0 186.813797 3234.0 195.028183 27795.0 197.007004 3272.0 199.023468 51435.0 199.076355 3795.0 203.03389 5177.0 212.685074 4564.0 213.054138 11461.0 216.294815 3008.0 225.053253 3937.0 227.069412 102646.0 227.092957 5757.0 230.057693 6325.0 238.217072 5681.0 241.04892 4295.0 245.079788 5784.0 247.244858 3279.0 251.069687 22595.0 252.077652 3409.0 254.056778 39499.0 255.064529 240005.0 255.095016 7636.0 258.052094 17318.0 267.064301 5923.0 267.773529 3143.0 269.04718 4901.0 269.079834 91000.0 270.051483 14384.0 270.088318 15178.0 271.059998 3969.0 272.067566 30618.0 273.07608 30151.0 281.080719 4348.0 282.051758 80151.0 283.059296 300491.0 284.031311 4682.0 284.067596 15280.0 285.040009 4885.0 285.074341 23146.0 286.046875 82711.0 296.068024 25324.0 297.075073 209800.0 298.047913 13783.0 298.082397 222737.0 299.054962 16428.0 299.091461 3746.0 300.022339 5104.0 300.061981 259482.0 301.069824 538636.0 310.046783 57529.0 311.053528 32211.0 312.025452 35470.0 312.062958 28297.0 313.069672 187061.0 314.041107 293004.0 315.085419 367903.0 316.055695 6777.0 316.09375 6544.0 325.069824 243326.0 326.04007 7240.0 326.078705 35950.0 327.048645 92188.0 327.086548 72950.0 328.056946 92483.0 328.096832 5545.0 329.064697 959355.0 335.85025 3725.0 341.064026 52364.0 343.031708 7541.0 343.080048 256003.0 344.088013 126971.0 359.111572 2667555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116214 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116214 SCANS=13780 63.608688 2686.0 73.945534 3520.0 80.579483 2750.0 94.768082 3250.0 132.021286 56149.0 140.195145 2602.0 147.045258 4956.0 157.953186 3315.0 164.98291 3914.0 197.02446 10903.0 198.864655 2488.0 203.909866 2817.0 211.038635 3332.0 212.048477 2817.0 213.018539 3829.0 216.043411 3699.0 225.019058 13531.0 227.034851 6188.0 239.034058 3809.0 240.04303 5157.0 241.013763 25466.0 243.027863 3631.0 253.014465 18942.0 253.04248 2740.0 255.029648 19571.0 256.038391 22263.0 268.005493 2951.0 268.037689 9907.0 269.009216 269616.0 274.893066 25363.0 283.025787 26283.0 284.032715 164225.0 295.02359 4954.0 296.035156 3347.0 297.004089 483708.0 298.046814 3728.0 299.055786 146010.0 310.912781 5162.0 311.020508 9577.0 311.98465 4379.0 312.027649 343939.0 327.051239 149338.0 342.074524 481901.0 357.098206 397530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116215 PEPMASS=381.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116215 SCANS=13781 53.167011 2769.0 63.5392 2556.0 73.94223 3169.0 78.908768 2449.0 82.389168 3234.0 104.269287 2859.0 121.570221 2606.0 135.808151 2661.0 208.112457 3027.0 232.061752 2532.0 253.603577 2828.0 273.121643 3123.0 300.693726 2725.0 323.053284 15152.0 351.046814 160874.0 365.061005 5948.0 366.070709 191590.0 381.094055 3031211.0 399.103821 11777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116216 PEPMASS=381.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116216 SCANS=13782 52.744431 2368.0 54.9888 2497.0 56.075802 2133.0 58.96526 2301.0 66.754913 2494.0 68.150909 2334.0 72.916763 2194.0 82.413307 2994.0 96.541397 2746.0 100.450432 2468.0 100.802917 2472.0 103.353851 2166.0 104.304893 2536.0 106.605766 2251.0 158.001984 2514.0 263.400177 2639.0 351.046753 43471.0 366.070648 51573.0 381.093658 790906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116217 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116217 SCANS=13783 51.16679 2089.0 61.80331 2395.0 64.035423 2104.0 65.356216 2265.0 73.782463 2056.0 73.966553 2238.0 132.021286 22376.0 139.517624 2753.0 147.04393 3346.0 158.080658 2381.0 224.860382 5134.0 240.041168 3330.0 241.014145 4239.0 253.014648 4171.0 255.029297 9344.0 256.037598 10196.0 269.009125 122206.0 283.025696 9395.0 284.032196 74575.0 292.982452 2926.0 297.003815 214553.0 299.056427 59998.0 312.027222 152518.0 327.05069 64468.0 342.074493 157083.0 357.097534 179797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116218 PEPMASS=403.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116218 SCANS=13784 61.58683 2000.0 65.004494 2196.0 68.358963 2379.0 75.76783 2002.0 104.279053 3269.0 136.197571 3767.0 256.990265 2542.0 269.010803 2445.0 297.00415 10643.0 299.052551 2963.0 312.029877 4799.0 327.051483 4271.0 342.07663 4377.0 357.097992 23980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116219 PEPMASS=403.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eupatorin-5-methylether CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O INCHI=InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3 INCHIAUX=LYLDPYNWDVVPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116219 SCANS=13785 60.3097 2230.0 82.419373 2872.0 92.400467 2596.0 94.725647 2199.0 171.460052 2520.0 254.985886 2853.0 269.00943 4934.0 284.034271 2612.0 285.421631 2443.0 297.00412 12507.0 299.05484 4151.0 312.028534 17197.0 318.100922 2121.0 327.050201 16776.0 342.074738 12219.0 357.097443 39037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116220 PEPMASS=300.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-ethyl-2-methylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO3/c1-5-13-8-6-7-12(2)17(13)19-18(20)14-9-10-15(21-3)16(11-14)22-4/h6-11H,5H2,1-4H3,(H,19,20) INCHIAUX=BWFSLFAIZRXQIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116220 SCANS=13786 50.0154 3707.0 51.02343 13093.0 53.039051 46043.0 55.018532 7118.0 55.158588 4052.0 65.038857 33306.0 66.046783 49325.0 67.017952 4351.0 67.054497 5428.0 68.025993 6091.0 68.997559 40400.0 69.033836 25962.0 77.039001 22154.0 79.018288 14160.0 79.054466 295513.0 81.033638 31590.0 81.07003 66060.0 82.041481 29506.0 83.049347 16171.0 85.028618 6217.0 88.324577 4230.0 91.054237 78744.0 92.025993 14471.0 92.377419 4070.0 93.033691 3765.0 93.069588 3793.0 94.034958 6766.0 94.041397 136266.0 95.012863 5809.0 95.049347 40776.0 97.028587 7733.0 98.03627 57617.0 104.291283 3145.0 105.033478 33168.0 105.044746 14886.0 105.070084 3730.0 107.013397 4202.0 107.049026 84212.0 108.056931 7567.0 109.02832 152174.0 109.064751 164414.0 110.035957 5319.0 111.007584 48066.0 117.069962 42772.0 119.073067 53275.0 119.085533 69775.0 119.094177 5614.0 120.080559 38486.0 121.028412 27379.0 122.036018 234422.0 122.115494 3613.0 124.051804 1060145.0 125.059753 6540.0 126.030937 155823.0 131.024826 3155.0 132.080933 34758.0 134.060318 18575.0 134.096283 223970.0 135.044724 4457.0 137.023041 17937.0 137.058868 11323.0 139.075195 481508.0 141.054382 42610.0 144.080597 330397.0 153.054382 4131.0 154.02597 19760.0 155.070099 189427.0 155.084625 6305.0 162.090973 108728.0 164.069183 4682.0 165.054413 6386743.0 211.656342 3309.0 282.150116 4235.0 285.135498 3537.0 300.158752 3918586.0 303.224854 4022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116221 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-ethyl-2-methylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO3/c1-5-13-8-6-7-12(2)17(13)19-18(20)14-9-10-15(21-3)16(11-14)22-4/h6-11H,5H2,1-4H3,(H,19,20) INCHIAUX=BWFSLFAIZRXQIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116221 SCANS=13787 51.747231 2497.0 80.164833 2541.0 86.315659 2521.0 91.448761 2507.0 95.934349 2635.0 104.275421 3758.0 121.064713 197120.0 122.068008 118892.0 122.077827 3423.0 123.476044 2724.0 129.070023 21373.0 130.064667 123936.0 131.068619 74642.0 144.080536 40967.0 145.083832 4078.0 156.080658 285807.0 157.08812 645264.0 158.096909 12624.0 173.107208 131755.0 174.110596 159297.0 215.047806 2833.0 307.118927 2839.0 322.140045 1712595.0 363.167419 46531.0 458.617157 2807.0 488.323395 2954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116222 PEPMASS=298.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-ethyl-2-methylphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO3/c1-5-13-8-6-7-12(2)17(13)19-18(20)14-9-10-15(21-3)16(11-14)22-4/h6-11H,5H2,1-4H3,(H,19,20) INCHIAUX=BWFSLFAIZRXQIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116222 SCANS=13788 50.482059 1831.0 64.887802 1929.0 66.754784 2884.0 67.018433 3321.0 73.969772 2255.0 80.916496 13598.0 93.960342 3294.0 95.013657 4827.0 103.919937 5069.0 104.30481 2948.0 105.021606 13131.0 107.013763 10126.0 108.02169 4007.0 110.374229 2560.0 123.008598 20258.0 123.045273 5237.0 149.011871 3094.0 160.076782 4510.0 208.898453 2328.0 224.108002 2645.0 229.963776 8731.0 239.058289 8833.0 240.102982 11014.0 250.087326 5193.0 253.074905 4404.0 254.08226 2600.0 268.097626 47429.0 282.112488 3181.0 283.121094 10514.0 297.981537 2842.0 298.144806 164478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116223 PEPMASS=323.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(benzimidazol-2-ylmethylthio)-1-benzyl-1,2,3,4-tetraazole CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(Cn2nnnc2SCc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C16H14N6S/c1-2-6-12(7-3-1)10-22-16(19-20-21-22)23-11-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H,17,18) INCHIAUX=VHWNAFASIAKDIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116223 SCANS=13789 51.75375 2867.0 61.657341 2621.0 65.039139 5110.0 66.745407 3369.0 70.330467 3260.0 73.956261 4094.0 77.03965 4594.0 78.440529 2895.0 91.054321 262760.0 92.049522 21847.0 101.807808 2708.0 104.049583 32578.0 119.060333 1683601.0 129.044693 21556.0 130.051605 4300.0 131.060287 976212.0 132.068085 107760.0 136.022141 3000.0 146.070923 26241.0 147.055344 28048.0 159.766037 3599.0 162.494766 5718.0 163.032257 6144352.0 163.572144 4772.0 164.039856 77518.0 175.032745 6645.0 176.040405 19386.0 188.027023 5672.0 221.106949 7254.0 253.079697 13857.0 295.10083 27227.0 323.106689 441700.0 326.908081 3263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116224 PEPMASS=321.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(benzimidazol-2-ylmethylthio)-1-benzyl-1,2,3,4-tetraazole CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(Cn2nnnc2SCc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C16H14N6S/c1-2-6-12(7-3-1)10-22-16(19-20-21-22)23-11-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H,17,18) INCHIAUX=VHWNAFASIAKDIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116224 SCANS=13790 69.447929 2637.0 71.978607 4823.0 78.950188 2041.0 94.003677 2362.0 94.075798 2172.0 101.909538 2141.0 116.928947 5132.0 146.961304 5403.0 174.955826 9714.0 191.039795 95591.0 213.83757 2094.0 215.510941 2553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116225 PEPMASS=345.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(benzimidazol-2-ylmethylthio)-1-benzyl-1,2,3,4-tetraazole CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(Cn2nnnc2SCc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C16H14N6S/c1-2-6-12(7-3-1)10-22-16(19-20-21-22)23-11-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H,17,18) INCHIAUX=VHWNAFASIAKDIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116225 SCANS=13791 54.18964 2038.0 66.137177 2450.0 72.358772 2430.0 75.200127 2358.0 83.081177 2135.0 86.14389 2725.0 89.611069 2207.0 104.29203 3617.0 118.315033 2122.0 119.574944 2684.0 155.057724 23470.0 185.014328 35144.0 186.021988 41042.0 212.023621 5414.0 226.027954 23568.0 317.082184 89250.0 345.088654 258639.0 345.184235 7655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116226 PEPMASS=357.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(benzimidazol-2-ylmethylthio)-1-benzyl-1,2,3,4-tetraazole CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc(Cn2nnnc2SCc2nc3ccccc3[nH]2)cc1 INCHI=InChI=1S/C16H14N6S/c1-2-6-12(7-3-1)10-22-16(19-20-21-22)23-11-15-17-13-8-4-5-9-14(13)18-15/h1-9H,10-11H2,(H,17,18) INCHIAUX=VHWNAFASIAKDIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116226 SCANS=13792 63.88731 2275.0 68.995537 2265.0 71.978561 15295.0 73.965088 3263.0 90.252823 2096.0 157.996078 2682.0 191.039658 272677.0 215.516571 2444.0 224.861206 9826.0 268.851654 3233.0 312.840027 9093.0 321.09259 29588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116227 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(O)c2ccccc21 INCHI=InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)9(12)6-10(11)13/h2-6,12H,1H3 INCHIAUX=RTNPPPQVXREFKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116227 SCANS=13793 50.858311 3231.0 54.98373 2695.0 56.96521 5159.0 62.24884 3179.0 65.038971 4580.0 66.85891 3052.0 67.054787 3369.0 68.997467 122273.0 71.779953 3369.0 77.038986 6039.0 78.997253 4129.0 79.054337 32838.0 91.054237 76169.0 93.033607 3821.0 93.057358 73950.0 97.007591 19525.0 104.049187 5197.0 105.033386 3886.0 106.041283 5918.0 106.065048 281225.0 106.991707 14669.0 108.08075 196348.0 109.064499 13981.0 116.049461 105946.0 117.057358 5956.0 119.03669 5010.0 120.044434 13663.0 125.002457 21703.0 130.064911 97595.0 132.04393 15959.0 134.059952 2661932.0 135.053101 3454.0 137.046799 3223.0 146.059814 5279.0 148.039383 12278.0 148.075226 5336.0 158.059326 5956.0 161.046753 75558.0 162.054626 35070.0 175.027832 16252.0 175.468536 4820.0 176.070435 11088364.0 176.67627 3845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116228 PEPMASS=174.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(O)c2ccccc21 INCHI=InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)9(12)6-10(11)13/h2-6,12H,1H3 INCHIAUX=RTNPPPQVXREFKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116228 SCANS=13794 82.419472 3067.0 99.926086 25030.0 115.92038 18064.0 116.928497 17809.0 118.966263 144685.0 128.050293 4014.0 130.066055 16934.0 130.217087 2835.0 131.037628 198826.0 133.953903 3849.0 145.65538 2755.0 146.961197 293384.0 159.032532 449405.0 174.056046 3936857.0 174.95639 22576.0 175.05835 4126.0 182.141357 2726.0 191.023331 5208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116229 PEPMASS=198.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(O)c2ccccc21 INCHI=InChI=1S/C10H9NO2/c1-11-8-5-3-2-4-7(8)9(12)6-10(11)13/h2-6,12H,1H3 INCHIAUX=RTNPPPQVXREFKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116229 SCANS=13795 53.356022 2074.0 53.937061 2284.0 53.939461 18765.0 70.94249 2501.0 73.968811 2054.0 74.93116 27996.0 84.959747 2861.0 92.400124 2353.0 105.955437 4266.0 115.956871 3708.0 123.965973 2264.0 126.955368 26692.0 133.949875 11142.0 133.968048 4592.0 136.23996 2460.0 144.965683 20905.0 151.96077 8520.0 151.977478 3569.0 156.966217 9721.0 165.702026 2255.0 174.986115 21435.0 198.001129 8413.0 198.051834 3991.0 259.541687 2012.0 306.088287 2061.0 380.022858 1855.0 394.226837 1923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116230 PEPMASS=301.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(5-iodo-2-methylindol-3-yl)ethylamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(I)cc2c1CCN INCHI=InChI=1S/C11H13IN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3 INCHIAUX=CGAUVNDNYGZXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116230 SCANS=13796 56.965271 4341.0 73.348068 3601.0 84.959831 4277.0 86.159607 3588.0 95.95594 3242.0 104.301613 5044.0 115.054283 40953.0 116.062538 43527.0 117.057312 8101.0 118.065376 5272.0 128.049469 6848.0 128.062027 21620.0 129.058563 17374.0 129.069824 237439.0 130.065216 1377655.0 131.072968 40639.0 132.080933 23915.0 133.052521 15637.0 133.088791 17872.0 142.065063 99810.0 144.044434 4715.0 144.08049 21585.0 145.088333 14229.0 146.060059 21486.0 154.065384 8612.0 155.073639 24366.0 156.080887 4680323.0 157.088623 5396290.0 160.076065 25738.0 161.047272 7038.0 161.460526 4529.0 172.075851 6895.0 173.083389 67705.0 189.0784 2748754.0 191.081696 5945.0 194.988663 3967.0 210.711319 6829.0 240.039459 4090.0 268.969116 94989.0 270.986969 4223.0 283.99292 8194183.0 301.020142 51770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116231 PEPMASS=601.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(5-iodo-2-methylindol-3-yl)ethylamine CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(I)cc2c1CCN INCHI=InChI=1S/C11H13IN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3 INCHIAUX=CGAUVNDNYGZXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116231 SCANS=13797 60.116119 2395.0 66.080963 2707.0 71.558746 2747.0 75.513931 2518.0 98.226357 2641.0 104.297272 3721.0 111.886101 2869.0 129.071304 3337.0 130.064972 15375.0 144.681458 2950.0 156.080688 49385.0 157.08876 109510.0 189.078308 32938.0 283.60318 3149.0 283.993042 192830.0 301.019196 19622.0 393.058258 3266.0 457.945312 3982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116232 PEPMASS=299.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(5-iodo-2-methylindol-3-yl)ethylamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(I)cc2c1CCN INCHI=InChI=1S/C11H13IN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3 INCHIAUX=CGAUVNDNYGZXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116232 SCANS=13798 54.875 2169.0 74.008331 2348.0 100.959023 2602.0 104.309029 2183.0 105.094978 2507.0 126.904999 784727.0 136.241806 3222.0 194.987747 2797.0 195.702835 2308.0 215.393646 2432.0 299.004944 323218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116233 PEPMASS=334.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(5-iodo-2-methylindol-3-yl)ethylamine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(I)cc2c1CCN INCHI=InChI=1S/C11H13IN2/c1-7-9(4-5-13)10-6-8(12)2-3-11(10)14-7/h2-3,6,14H,4-5,13H2,1H3 INCHIAUX=CGAUVNDNYGZXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116233 SCANS=13799 56.178539 2179.0 60.74667 2360.0 65.843109 2293.0 67.834053 2208.0 93.232498 2307.0 104.314682 3065.0 144.40567 2435.0 220.699646 2815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116234 PEPMASS=368.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-octyloxyethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCOCCN=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H33NO5/c1-5-6-7-8-9-10-12-26-13-11-21-20(22)16-14-17(23-2)19(25-4)18(15-16)24-3/h14-15H,5-13H2,1-4H3,(H,21,22) INCHIAUX=GFUHMQDKXYEGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116234 SCANS=13800 52.650299 36434.0 53.039108 397882.0 55.01825 84257.0 55.054699 166589.0 64.541634 38174.0 64.872726 38553.0 65.039017 698072.0 66.046761 203640.0 67.018181 72113.0 67.054611 359886.0 68.025887 89860.0 68.062721 49028.0 68.997292 66082.0 69.03392 303996.0 71.049438 86363.0 71.085777 43147.0 75.044487 430089.0 77.038803 95754.0 78.046516 186115.0 79.054512 4849805.0 80.061859 59182.0 81.033722 2690670.0 81.070137 2576462.0 82.041473 78800.0 83.003929 35781.0 83.049141 200124.0 85.028481 161345.0 91.054443 288921.0 92.025841 89585.0 93.033447 308141.0 94.041367 736014.0 95.049294 951073.0 96.057007 1970220.0 97.028389 158881.0 97.06456 68227.0 98.036247 57074.0 99.044144 88331.0 104.296669 45456.0 105.033371 157435.0 105.044739 48652.0 106.041206 90109.0 107.012711 78498.0 107.049248 375002.0 108.056961 878097.0 109.028351 528122.0 109.064758 3652696.0 111.043922 154391.0 111.080368 985636.0 113.023232 752954.0 113.059624 678506.0 121.028473 541688.0 121.064247 229628.0 122.036118 2639416.0 123.044121 219349.0 124.051857 4977439.0 125.059151 176680.0 126.031067 63079.0 127.038879 174836.0 128.046722 1260383.0 134.036636 281329.0 134.072113 50734.0 135.043747 202434.0 137.023148 1001982.0 137.06041 91569.0 139.075272 8390487.0 140.047043 68818.0 141.018173 1494835.0 141.054611 172420.0 143.070557 456156.0 146.0896 41840.0 148.07576 209839.0 149.060181 50178.0 149.083313 197903.0 151.038956 1099218.0 152.046646 11434092.0 153.054214 179639.0 154.062592 52425.0 155.033539 178837.0 156.0271 95669.0 156.04155 2805333.0 162.030975 155397.0 164.070557 157505.0 165.017715 76346.0 165.054382 213392.0 166.061935 440791.0 167.034576 51474.0 167.070328 254686.0 170.056519 80134.0 171.064789 63514.0 176.070084 167767.0 177.078278 237247.0 179.034119 46819.0 180.041275 162420.0 180.07933 82870.0 184.03653 883996.0 185.08075 1032197.0 192.065353 3459591.0 194.081329 440098.0 195.065048 101669384.0 204.064636 336211.0 205.073441 355163.0 208.060547 841012.0 222.075989 901872.0 223.083557 203256.0 238.107056 18658784.0 256.118225 77845.0 350.22934 94013.0 368.242493 5791616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116235 PEPMASS=390.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-octyloxyethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCOCCN=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H33NO5/c1-5-6-7-8-9-10-12-26-13-11-21-20(22)16-14-17(23-2)19(25-4)18(15-16)24-3/h14-15H,5-13H2,1-4H3,(H,21,22) INCHIAUX=GFUHMQDKXYEGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116235 SCANS=13801 54.661411 19712.0 59.832001 15522.0 82.409233 19056.0 83.80619 16969.0 116.478333 14989.0 130.164673 20985.0 139.644348 17387.0 178.166626 17633.0 354.383636 18294.0 360.185394 19051.0 375.201538 71045.0 390.224548 28647714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116236 PEPMASS=402.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-octyloxyethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCOCCN=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H33NO5/c1-5-6-7-8-9-10-12-26-13-11-21-20(22)16-14-17(23-2)19(25-4)18(15-16)24-3/h14-15H,5-13H2,1-4H3,(H,21,22) INCHIAUX=GFUHMQDKXYEGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116236 SCANS=13802 61.98801 11851.0 82.552292 2139.0 83.78466 2198.0 84.034523 2196.0 92.391083 2785.0 92.638481 2347.0 101.842163 2312.0 111.435463 2384.0 129.975571 10362.0 208.02124 11897.0 389.09906 2333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116237 PEPMASS=445.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-1,3-dimethyl-8-(2-pyridylmethyl)-1,3,5-trihydro-4-imidazolino[1, 2-h]purine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(Cc4ccccn4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C25H28N6O2/c1-28-21-20(22(32)29(2)24(28)33)31-14-19(25-10-15-7-16(11-25)9-17(8-15)12-25)30(23(31)27-21)13-18-5-3-4-6-26-18/h3-6,14-17H,7-13H2,1-2H3 INCHIAUX=RFURXZCEEFOOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116237 SCANS=13803 53.038979 16256.0 55.054649 144141.0 56.174641 8271.0 56.177349 5338.0 57.070278 34439.0 60.812279 7258.0 65.038834 128761.0 66.046204 6551.0 67.054543 1867021.0 69.070168 368347.0 77.038513 72301.0 78.046539 15474.0 79.054413 5525666.0 80.0494 9617.0 81.033501 29360.0 81.070007 1485419.0 91.054207 750336.0 92.049477 30326.0 93.056976 206167.0 93.069847 7593474.0 94.077232 9212.0 95.048973 109286.0 105.044708 42439.0 105.069603 152033.0 106.042023 7780.0 107.08535 6102774.0 109.065033 10959.0 110.060081 99838.0 119.060493 9329.0 119.084297 9889.0 124.8563 8054.0 133.101013 164274.0 134.710541 15964.0 135.116562 26664786.0 135.524078 34961.0 176.142975 27769.0 211.097321 9952.0 226.107208 32662.0 252.088715 10319.0 254.103317 28535.0 267.162415 8516.0 268.167389 29013.0 270.096436 17596.0 282.097046 13619.0 295.15332 9780.0 296.113617 65622.0 296.157227 57134.0 304.175873 7451.0 309.109344 87972.0 310.129791 8668.0 311.12442 131399.0 352.175354 10394.0 353.182648 156014.0 360.216888 42598.0 366.191742 26554.0 388.212555 28749.0 430.208588 11440.0 445.233215 16652635.0 447.677795 8797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116238 PEPMASS=467.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-1,3-dimethyl-8-(2-pyridylmethyl)-1,3,5-trihydro-4-imidazolino[1, 2-h]purine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(Cc4ccccn4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C25H28N6O2/c1-28-21-20(22(32)29(2)24(28)33)31-14-19(25-10-15-7-16(11-25)9-17(8-15)12-25)30(23(31)27-21)13-18-5-3-4-6-26-18/h3-6,14-17H,7-13H2,1-2H3 INCHIAUX=RFURXZCEEFOOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116238 SCANS=13804 52.358261 2499.0 64.40934 2508.0 64.977837 4875.0 107.085152 3526.0 110.059662 4710.0 134.071365 3700.0 135.116394 44677.0 243.528076 2841.0 297.020294 2490.0 351.181396 13829.0 364.212891 4074.0 382.54953 2951.0 410.218292 24478.0 436.198822 3878.0 467.215698 468953.0 485.228699 2926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116239 PEPMASS=302.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-thiol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-7-6-19-13-11(18-14(19)21)12(15)16-8-17-13/h2-5,8H,6-7H2,1H3,(H,18,21)(H2,15,16,17) INCHIAUX=KKSYXUAEBWBHOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116239 SCANS=13805 58.99519 16218.0 59.990589 7296.0 65.038757 21264.0 67.054466 6973.0 67.770973 3337.0 79.054588 36972.0 81.04496 8053.0 82.039932 3408.0 83.047951 14859.0 84.985672 5844.0 91.048286 5562.0 91.054291 130104.0 94.040154 7405.0 98.005203 3245.0 99.001266 3447.0 105.069939 35680.0 106.040527 4955.0 107.04863 13976.0 107.085297 122888.0 108.042809 26427.0 108.055763 33422.0 109.050888 16149.0 109.063553 65987.0 110.058517 68921.0 111.996407 3363.0 113.016312 5380.0 115.054001 29671.0 117.069778 28638.0 119.034866 7078.0 119.060753 12825.0 120.055992 6388.0 121.050232 6555.0 123.001007 5021.0 125.003807 5937.0 125.016861 20663.0 126.011841 12114.0 133.050888 14161.0 134.05838 14884.0 135.053665 25930.0 135.066208 73018.0 135.080109 77940.0 136.061661 153312.0 136.07312 6769.0 137.082108 60459.0 139.007065 56096.0 140.014801 95437.0 140.027481 45908.0 141.022919 18758.0 145.050842 6937.0 148.06131 7644.0 148.991241 5116.0 149.06813 3829.0 150.011887 38871.0 150.077209 104887.0 151.007111 27238.0 151.061432 3323.0 152.027542 164356.0 153.022644 54196.0 160.061386 37029.0 161.069443 51619.0 162.077133 462610.0 166.018005 275417.0 166.03421 6350.0 167.025497 1187510.0 167.038757 156878.0 168.033646 741634.0 169.017822 24755.0 170.037704 23038.0 176.056351 14343.0 177.022491 198260.0 180.033554 1675195.0 194.049225 4053621.0 195.033432 91845.0 195.056885 295959.0 207.0439 4568.0 302.106232 4509019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116240 PEPMASS=300.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-thiol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-7-6-19-13-11(18-14(19)21)12(15)16-8-17-13/h2-5,8H,6-7H2,1H3,(H,18,21)(H2,15,16,17) INCHIAUX=KKSYXUAEBWBHOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116240 SCANS=13806 53.29525 2748.0 56.162701 2516.0 57.409111 2644.0 57.975208 5593.0 71.252762 2602.0 77.464767 2910.0 92.398399 4088.0 95.050392 6255.0 97.878532 3348.0 98.538063 2859.0 106.04277 28232.0 106.971703 5788.0 107.050201 7695007.0 108.021919 23707.0 118.422623 2904.0 123.044861 42980.0 134.046753 4794.0 138.032349 5230.0 164.002975 21180.0 165.024506 4938.0 166.020355 3987.0 192.035126 182168.0 231.932556 5510.0 253.453491 3240.0 300.092224 77532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116241 PEPMASS=601.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-thiol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-7-6-19-13-11(18-14(19)21)12(15)16-8-17-13/h2-5,8H,6-7H2,1H3,(H,18,21)(H2,15,16,17) INCHIAUX=KKSYXUAEBWBHOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116241 SCANS=13807 51.66869 2503.0 81.731323 3008.0 104.304749 2626.0 107.050171 1094268.0 123.044968 3103.0 160.8871 2892.0 192.0345 26065.0 208.716644 11707.0 209.542542 3117.0 300.092041 175391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116242 PEPMASS=301.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-thiol CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1 INCHI=InChI=1S/C14H15N5OS/c1-9-2-4-10(5-3-9)20-7-6-19-13-11(18-14(19)21)12(15)16-8-17-13/h2-5,8H,6-7H2,1H3,(H,18,21)(H2,15,16,17) INCHIAUX=KKSYXUAEBWBHOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116242 SCANS=13808 71.085983 2115.0 96.560783 2503.0 105.06945 4747.0 107.094643 2043.0 107.535301 2689.0 109.051018 4918.0 119.049026 10515.0 125.004288 2933.0 134.072403 9535.0 140.014923 40798.0 167.025787 459881.0 168.03389 82983.0 173.118774 2402.0 180.032578 3032.0 181.041916 4078.0 194.049316 118636.0 213.11557 2322.0 260.089905 3260.0 301.057983 3491.0 301.098053 111289.0 301.159027 3207.0 301.599274 14103.0 302.105377 15316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116243 PEPMASS=444.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4C)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-8-10-17(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)18-7-5-4-6-15(18)2/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LXEWYMPPPMUOJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116243 SCANS=13809 50.980549 2372.0 55.33046 2435.0 63.513519 2662.0 69.033867 41486.0 70.381844 2879.0 91.054283 32439.0 104.287949 3532.0 106.659348 2667.0 106.808449 2527.0 116.049072 4628.0 117.057007 26868.0 117.068237 2623.0 118.065033 1481789.0 119.049088 6481.0 122.133682 2627.0 136.076385 4552.0 136.214203 3606.0 159.091858 4837.0 186.091202 1860201.0 227.118393 13723.0 259.064453 59664.0 444.148376 165134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116244 PEPMASS=466.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4C)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-8-10-17(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)18-7-5-4-6-15(18)2/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LXEWYMPPPMUOJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116244 SCANS=13810 55.863411 2568.0 59.198158 2520.0 69.03389 22376.0 72.060211 2523.0 83.351067 3001.0 91.054199 14095.0 117.05722 11790.0 118.064987 673168.0 134.160568 2750.0 150.127151 2933.0 154.083527 3220.0 154.863831 2879.0 167.690628 3198.0 186.091125 456333.0 208.032898 3157.0 218.793686 2954.0 237.440918 2751.0 274.366455 2722.0 279.030975 38547.0 280.037537 6579.0 281.047028 43944.0 362.003479 2837.0 466.130096 1095242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116245 PEPMASS=442.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4C)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-8-10-17(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)18-7-5-4-6-15(18)2/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LXEWYMPPPMUOJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116245 SCANS=13811 57.975281 156288.0 60.542751 2746.0 65.014099 15315.0 65.998123 3409.0 68.739052 2609.0 71.4851 2564.0 77.702667 2527.0 92.025543 3567.0 92.385239 2665.0 109.647141 2750.0 111.746933 2616.0 155.061554 138584.0 156.056747 49633.0 187.033463 16680.0 196.051422 4627.0 197.039093 5682.0 197.059525 135417.0 198.06662 23559.0 200.404465 3298.0 223.063141 5684.0 225.078064 108439.0 228.023651 58947.0 230.037155 3292.0 255.034698 461313.0 256.042572 1145906.0 257.050262 135922.0 257.081512 3026.0 272.052032 3395.0 277.349792 3138.0 354.22467 3096.0 399.129242 3406.0 442.134338 151940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116246 PEPMASS=353.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-methyl-5,15-diazahexacyclo[14.2.2.1<1,5>.0<8,16>.0<8,21>.0<9,14>]heni cosa-9,11,13-triene-17-carboxylate, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCC[N+]4(C)CCC5(c6ccccc6NC15CC2)C34 INCHI=InChI=1S/C22H29N2O2/c1-24-12-5-8-20-9-10-22(16(14-20)18(25)26-2)21(11-13-24,19(20)24)15-6-3-4-7-17(15)23-22/h3-4,6-7,16,19,23H,5,8-14H2,1-2H3/q+1 INCHIAUX=MQASNJGBUISRNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116246 SCANS=13812 55.01807 49252.0 56.049671 36055.0 57.270069 27862.0 58.065559 2593806.0 58.495171 27956.0 60.161221 30606.0 60.859859 28522.0 67.054527 69205.0 70.065376 836167.0 72.081039 2664772.0 79.054283 206836.0 81.069832 76313.0 82.065102 57625.0 84.080948 1863330.0 86.096619 57561.0 87.044167 387078.0 91.054558 114081.0 93.069572 168448.0 94.06498 63338.0 95.085609 73068.0 96.080658 262059.0 98.096336 1027681.0 105.07 257244.0 106.064499 66914.0 107.085022 56303.0 108.080452 195889.0 109.088387 268384.0 110.096298 4451028.0 117.069252 55197.0 118.06459 45308.0 119.08522 159234.0 120.080788 60402.0 122.096329 341543.0 123.103996 66452.0 124.111969 1889014.0 129.069443 49441.0 130.054718 52005.0 130.065018 841114.0 130.086136 57451.0 132.080322 83126.0 134.096161 64882.0 136.112045 324723.0 138.127441 72436.0 142.064758 128583.0 144.08049 577540.0 150.127686 267916.0 152.14299 211088.0 154.064407 328144.0 156.080383 517263.0 156.7854 34532.0 157.088654 54483.0 158.058517 52025.0 158.095993 71450.0 162.127853 49440.0 164.107147 41109.0 164.142944 39980.0 167.072876 133460.0 168.080322 458929.0 168.10141 42853.0 169.088104 67107.0 170.059952 368246.0 170.095383 282122.0 172.074265 46322.0 174.091843 36104.0 180.080597 903221.0 181.088226 162751.0 182.05899 59700.0 182.096375 1082829.0 182.114822 77987.0 183.10405 609728.0 184.076569 70259.0 184.112183 207262.0 188.070709 257055.0 192.079529 60279.0 193.088211 69439.0 194.096069 1024712.0 194.115753 69130.0 195.102966 283605.0 196.076889 53900.0 196.111801 1753662.0 196.131439 79307.0 197.119629 82768.0 198.091278 40635.0 198.148087 48567.0 202.085754 887008.0 205.088333 55332.0 206.095749 366709.0 207.103271 285767.0 208.076569 72777.0 208.111694 2207498.0 209.121887 252101.0 209.960785 36479.0 210.091873 43633.0 210.127365 1258972.0 211.122208 490171.0 214.085342 462222.0 216.101746 67831.0 220.112122 702832.0 221.118958 254867.0 222.090591 75634.0 222.127289 2371282.0 223.135742 77098.0 224.129929 772072.0 224.141953 426629.0 228.10141 62848.0 234.090225 162932.0 234.127319 863047.0 235.137527 69778.0 236.106689 238394.0 236.142685 1566882.0 237.138306 191235.0 238.084412 61125.0 238.144028 60351.0 239.153702 3271601.0 246.125641 58967.0 248.107681 74558.0 248.142792 519702.0 250.123169 67023.0 250.158569 283794.0 251.153809 175518.0 252.100876 54251.0 252.16333 62269.0 253.109619 40736.0 255.125153 58111.0 262.121613 181366.0 262.15567 237619.0 264.137604 361030.0 265.169922 562074.0 266.118591 123803.0 267.185577 770051.0 268.132843 385934.0 269.141754 46008.0 276.136536 176701.0 278.154297 436606.0 280.132568 162978.0 282.147522 199849.0 290.150604 78374.0 293.163757 869505.0 293.201294 448765.0 294.148438 526111.0 296.163452 798693.0 297.158875 52135.0 308.164337 443029.0 310.177826 492577.0 321.194916 1327656.0 322.176605 236235.0 325.19043 2570920.0 335.210358 55262.0 337.190796 56106.0 353.221497 131679184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116248 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116248 SCANS=13814 53.556862 3111.0 68.997459 51597.0 69.034103 5853.0 72.932167 2993.0 72.966026 3168.0 73.959991 2662.0 75.966187 2803.0 79.054649 5425.0 81.033928 6695.0 81.268921 3344.0 85.847427 3156.0 92.38298 3112.0 95.013046 13972.0 105.070107 3866.0 109.028488 3383.0 110.11338 3302.0 118.042091 5741.0 133.064774 215844.0 135.043991 13349.0 136.229523 2933.0 137.023331 191591.0 137.035217 6243.0 137.238419 3371.0 155.033585 60689.0 158.072906 5550.0 159.044128 143947.0 168.056625 5031.0 169.064667 13938.0 170.073624 6005.0 183.080795 5714.0 185.097 3896.0 186.067276 23625.0 201.091431 6671.0 203.116837 3762.0 213.091965 4402.0 225.054581 7511.0 226.062286 3123341.0 227.070709 3615.0 241.047562 4500.0 241.085602 26416.0 254.057068 1982629.0 267.94101 4844.0 269.080505 5948290.0 270.224396 6614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116249 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116249 SCANS=13815 52.577801 2856.0 68.997368 60376.0 69.034103 3052.0 79.054482 5588.0 81.033928 11758.0 92.375 3324.0 95.012901 12302.0 103.054428 5956.0 105.069748 3821.0 109.02816 12001.0 111.044327 3683.0 118.041351 7523.0 133.064682 203341.0 135.044052 16142.0 136.208038 3078.0 137.023117 189847.0 153.070587 3523.0 155.033722 76805.0 158.073776 10163.0 159.043945 159395.0 169.063644 4516.0 170.073349 4931.0 183.079285 4130.0 185.095245 3775.0 186.067566 25719.0 197.059418 3804.0 198.067215 3713.0 201.090149 5544.0 216.174591 3304.0 225.054855 15631.0 226.062119 3284691.0 241.051559 3228.0 241.085144 33347.0 254.05687 2088263.0 267.93985 5631.0 269.080292 6343834.0 270.226379 5229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116250 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116250 SCANS=13816 71.626343 3223.0 78.93924 3684.0 82.415077 3899.0 85.935516 3200.0 91.01889 272148.0 108.02182 124685.0 116.026688 13687.0 117.034622 53360.0 132.021759 39349.0 135.008972 1053215.0 153.019547 323687.0 160.774063 3381.0 167.050659 16098.0 168.057861 3410.0 171.044586 6358.0 180.059372 25767.0 182.037491 24785.0 195.04538 145002.0 196.053207 95784.0 198.032639 27860.0 208.052734 11534.0 210.032211 14289.0 223.040543 786637.0 224.048279 379731.0 228.044708 3182.0 251.035248 94591.0 252.043259 5713775.0 267.066742 3893803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116251 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116251 SCANS=13817 55.15728 2255.0 69.580719 2409.0 91.018837 26172.0 104.300377 2907.0 108.021217 8965.0 117.034843 4019.0 135.008545 89173.0 146.285934 2518.0 147.299042 2502.0 153.019119 38183.0 195.04538 14375.0 196.053131 4208.0 215.384781 2253.0 223.039917 70706.0 224.047745 29037.0 228.932419 2632.0 239.035156 9839.0 239.829987 2339.0 251.033234 5195.0 252.042603 507913.0 267.035248 11308.0 267.065948 342912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116252 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116252 SCANS=13818 51.78891 1982.0 52.04752 2114.0 58.039249 2396.0 99.454529 2076.0 104.291634 2553.0 142.35701 2131.0 291.062073 273502.0 309.072052 8719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116253 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116253 SCANS=13819 59.725891 2057.0 75.636223 2165.0 102.64045 2457.0 104.290627 2247.0 106.09227 2297.0 112.869011 2073.0 118.627922 2478.0 175.982498 2195.0 211.810913 2463.0 291.062469 255234.0 291.156769 4284.0 291.190094 3398.0 309.071869 5082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116254 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116254 SCANS=13820 52.926208 2411.0 91.019257 10260.0 104.306023 2768.0 135.009201 16036.0 153.018784 3903.0 194.112732 3035.0 194.940445 4012.0 223.040802 16745.0 224.049454 6050.0 231.191986 2906.0 252.043091 228310.0 267.06665 166843.0 344.322479 2819.0 356.22525 3055.0 465.255219 3025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116255 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-4'-methoxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116255 SCANS=13821 71.532249 2363.0 83.763023 3147.0 89.695923 2349.0 91.148972 2570.0 211.270325 3232.0 252.042908 56656.0 267.066986 45429.0 549.108459 2798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116256 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116256 SCANS=13822 57.0341 2649.0 59.490921 2247.0 65.002853 24892.0 68.725479 2243.0 68.988861 2183.0 74.890419 2309.0 83.013588 22603.0 93.785393 2744.0 107.013901 59887.0 108.021637 12039.0 123.008629 10272.0 124.016281 4312.0 125.024712 22964.0 134.037491 86011.0 134.778214 2418.0 135.008774 2562.0 135.045013 5181.0 135.69397 2556.0 136.016464 15075.0 136.379898 2187.0 136.932388 13637.0 139.830551 2898.0 146.961929 3846.0 148.052002 2587.0 149.061401 7650.0 151.003738 197057.0 152.010956 5225.0 158.037186 14146.0 164.011581 31585.0 164.913452 2772.0 164.926834 22384.0 174.032242 40110.0 175.040878 2994.0 176.047119 3835.0 187.039505 4490.0 188.047836 3083.0 196.001343 132726.0 199.040085 31613.0 200.048111 10909.0 201.019226 33810.0 202.027008 5491.0 213.05481 5390.0 214.063385 5410.0 214.91452 19581.0 215.034927 16050.0 216.042206 3756.0 227.034851 4201.0 230.057632 2841.0 232.924088 19856.0 240.043243 3624.0 241.050446 16393.0 242.058289 27716.0 254.906418 12678.0 257.081238 9381.0 258.053802 4174.0 268.036957 3817.0 283.058685 3346.0 285.04007 13074.0 286.048065 45301.0 301.071747 445817.0 544.926086 2523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116257 PEPMASS=303.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116257 SCANS=13823 55.018532 4073.0 65.039093 19490.0 67.018333 126645.0 68.997543 103608.0 69.00164 5066.0 69.033943 69384.0 79.05423 3620.0 81.033928 8001.0 82.394783 3713.0 83.013168 14618.0 89.038811 398921.0 91.054459 41989.0 91.702202 3669.0 92.372292 3763.0 93.033493 25852.0 93.070297 3909.0 94.040863 3521.0 97.028419 43438.0 103.053673 23156.0 104.278267 5025.0 106.041443 16219.0 107.04911 5609.0 110.036537 13489.0 111.00769 75178.0 111.043991 49547.0 115.05452 6478.0 117.033539 382453.0 118.644562 5017.0 119.049149 14155.0 121.064987 27366.0 122.036308 15693.0 123.04393 102357.0 125.024323 10519.0 125.059807 73074.0 127.039268 5432.0 129.018738 4261.0 131.049072 15407.0 133.064255 3866.0 134.036392 119766.0 135.044128 371983.0 136.052307 17237.0 136.096283 3655.0 137.023544 4133.0 137.059814 161808.0 145.028534 294900.0 145.064667 12531.0 147.044724 6498.0 149.059845 480553.0 151.038788 58278.0 151.075516 31712.0 153.018356 4112998.0 155.048538 6083.0 158.05928 4823.0 159.044785 4645.0 159.065109 13536.0 160.051071 4412.0 162.031036 39067.0 163.039001 593861.0 166.026474 23968.0 169.761429 3710.0 171.028824 189299.0 171.045532 6697.0 173.05954 4923.0 175.075333 20399.0 177.054733 1728374.0 179.033859 311621.0 183.044052 12968.0 186.054718 6377.0 187.075165 4273.0 191.070892 12887.0 193.085205 3608.0 197.05957 6229.0 201.054871 42161.0 215.07048 12621.0 219.064957 45171.0 225.056595 4356.0 228.042679 4974.0 238.82135 3225.0 242.056396 5218.0 243.064178 7176.0 253.048141 6265.0 261.07608 17451.0 269.044617 6232.0 270.052277 13296.0 276.682434 3638.0 285.075562 58702.0 287.054474 31089.0 303.08606 2925544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116258 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116258 SCANS=13824 61.995392 2414.0 65.002853 18259.0 69.184021 2387.0 78.361061 2165.0 83.013397 14511.0 104.322487 4248.0 107.013771 33645.0 108.021378 3660.0 123.008904 4132.0 124.016022 3391.0 125.024673 15994.0 134.037582 53856.0 135.04509 3083.0 136.015533 3978.0 136.932465 15570.0 146.960785 2828.0 151.003799 117658.0 152.011429 5415.0 158.037796 4623.0 164.011459 24253.0 164.927368 27641.0 174.032089 20735.0 187.039398 3670.0 196.001602 80886.0 199.039902 14882.0 200.048172 9515.0 201.019135 22988.0 202.027206 2478.0 206.375717 2661.0 211.234818 2369.0 213.055023 2807.0 214.063614 3507.0 214.913895 20275.0 215.035172 4540.0 216.042114 4109.0 225.984863 2685.0 227.034927 3560.0 232.925674 19085.0 241.051697 10333.0 242.057999 20984.0 254.906509 15303.0 257.080841 5372.0 258.05072 2195.0 276.553009 2614.0 283.062744 3488.0 285.040863 8704.0 286.048401 21767.0 301.07196 285283.0 379.665344 2767.0 558.831665 2488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116259 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116259 SCANS=13825 50.24506 2172.0 54.974869 2360.0 63.022949 2211.0 65.002693 11983.0 66.764641 2011.0 66.911507 2700.0 73.977386 2290.0 82.424843 2083.0 83.013443 11178.0 84.038841 2417.0 107.013771 31591.0 108.021584 17583.0 125.024071 5179.0 134.027161 2322.0 134.037369 42151.0 135.045227 8530.0 136.016327 24647.0 136.253448 3090.0 136.932068 9318.0 149.06076 3926.0 151.003448 67460.0 151.016266 3888.0 158.036346 4651.0 164.010925 23985.0 164.927063 14327.0 173.059937 2605.0 174.031967 14948.0 196.001236 79543.0 199.03949 17406.0 200.048279 9208.0 201.01944 17325.0 207.841049 11853.0 213.055893 3392.0 214.063324 4573.0 214.914368 8484.0 215.037033 3680.0 227.035202 2787.0 232.924255 5095.0 241.049927 8613.0 242.058472 16905.0 254.907349 3948.0 257.082916 4005.0 268.037811 3618.0 285.040436 9955.0 286.047821 16770.0 301.071503 282749.0 332.025024 2690.0 430.539673 2391.0 533.110657 2260.0 604.086121 2671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116260 PEPMASS=303.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116260 SCANS=13826 55.018421 3132.0 59.94043 2966.0 63.02346 6306.0 65.038986 23129.0 67.018143 177598.0 68.997421 123068.0 69.033791 79127.0 78.046722 4440.0 79.017982 7554.0 79.054787 5520.0 81.033623 8043.0 83.012993 19832.0 84.960136 3515.0 85.028603 7170.0 89.038582 483537.0 91.054039 48310.0 92.996857 3643.0 93.033432 38874.0 93.070053 5948.0 95.04937 3664.0 97.028503 54108.0 99.043892 5306.0 103.054153 31746.0 104.633751 3489.0 106.04129 18792.0 107.048897 3793.0 110.035828 23346.0 111.007507 92649.0 111.03595 3505.0 111.04393 68528.0 115.05381 8137.0 117.033279 537723.0 117.49939 3676.0 119.048737 24811.0 121.064499 31547.0 122.036278 27164.0 123.043877 136008.0 123.054008 6141.0 124.052139 4409.0 125.0233 14872.0 125.05954 82658.0 127.038162 7299.0 129.017899 8296.0 131.049103 13838.0 133.06424 6368.0 134.036011 149693.0 135.043762 384883.0 136.052048 25204.0 137.022675 5604.0 137.059509 186819.0 145.028198 343058.0 145.064178 17000.0 146.514084 3743.0 147.043381 7763.0 149.059464 602806.0 151.038605 62386.0 151.075073 32596.0 153.017975 5257437.0 159.044022 13464.0 162.030716 50757.0 163.03862 723100.0 166.026077 25583.0 171.028442 206966.0 173.059204 19605.0 175.075302 27770.0 176.443771 4111.0 177.054306 2137381.0 179.033508 367056.0 179.047119 6013.0 179.052368 5452.0 183.043655 12591.0 186.030914 3862.0 186.053665 13379.0 187.037582 7623.0 187.077057 4560.0 191.070374 6758.0 201.054291 46798.0 215.06958 15869.0 219.064438 51359.0 225.052353 4423.0 228.040726 4124.0 242.056534 7383.0 243.063705 5446.0 253.049286 13906.0 261.075684 18161.0 269.04245 12222.0 270.050903 19066.0 271.059143 4931.0 285.075104 63766.0 287.054138 36456.0 303.085388 3599857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116261 PEPMASS=303.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116261 SCANS=13827 53.002811 4520.0 55.01836 23589.0 61.159061 3577.0 63.023258 8617.0 65.038933 64838.0 66.740219 4752.0 67.018188 414014.0 67.054573 5092.0 68.997414 293115.0 69.033798 194002.0 78.046562 10024.0 79.018089 23792.0 79.054321 16492.0 81.033707 37783.0 83.01284 58312.0 85.028633 19374.0 89.038673 1117589.0 91.05426 117284.0 93.033577 79706.0 93.070107 20897.0 94.041199 16184.0 95.049133 24301.0 97.028374 123510.0 99.044197 29109.0 103.054024 63009.0 105.033272 5906.0 105.070152 4802.0 106.041237 53302.0 107.048958 10303.0 107.441177 4884.0 108.020683 4658.0 109.064468 4195.0 110.03653 37602.0 111.007538 211999.0 111.01622 7156.0 111.04393 181111.0 115.054161 22358.0 117.033363 1150177.0 117.069839 17788.0 118.040894 10255.0 119.049187 54825.0 121.064598 79341.0 122.036377 58117.0 123.043877 286011.0 123.054047 9506.0 124.01606 5197.0 124.052162 6351.0 125.023232 28332.0 125.059593 182867.0 127.038887 25020.0 129.018326 21063.0 131.04953 33759.0 133.064743 8211.0 134.024124 8233.0 134.036072 338870.0 135.043869 969475.0 136.015228 4530.0 136.051865 50507.0 137.023727 10029.0 137.059586 450170.0 141.069992 5662.0 141.344788 4159.0 143.04866 16720.0 145.028275 881575.0 145.06369 41611.0 147.044067 25913.0 149.059601 1404364.0 151.038803 157234.0 151.075241 89034.0 152.530289 16885.0 153.018051 11744111.0 153.50853 9988.0 155.033661 6221.0 155.04834 16070.0 158.059402 7145.0 159.043732 27204.0 162.030716 105758.0 163.038727 1719151.0 166.026031 79985.0 168.058197 4679.0 169.064835 9992.0 169.779129 4370.0 171.028534 511084.0 173.060394 30127.0 175.074951 52889.0 176.046753 7657.0 176.446869 7013.0 177.054382 4922304.0 177.666473 5627.0 179.033569 936864.0 183.044083 33026.0 184.050583 4826.0 186.05426 8457.0 187.039078 27889.0 187.075943 5765.0 191.069717 28397.0 193.086166 8946.0 197.059464 19460.0 201.054276 120527.0 204.041504 7962.0 213.055344 5100.0 215.06987 43722.0 219.064697 104001.0 225.054428 22848.0 228.040436 15583.0 237.074829 6825.0 242.057373 20828.0 243.064041 21772.0 253.048492 22170.0 261.07547 57645.0 267.064728 5683.0 269.043976 9419.0 270.052094 41619.0 271.059021 9911.0 285.074921 175170.0 287.053833 85939.0 301.725769 7411.0 303.085602 8058981.0 304.454224 8310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116262 PEPMASS=603.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116262 SCANS=13828 61.95742 2929.0 66.75174 3047.0 73.962143 2785.0 82.407967 2452.0 83.448288 2395.0 104.294693 3562.0 107.013863 2864.0 196.00145 6490.0 255.82666 3898.0 266.303436 2707.0 301.071442 36782.0 325.319824 3136.0 330.403748 2719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116263 PEPMASS=603.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116263 SCANS=13829 51.99794 2378.0 58.556599 2459.0 65.266357 2665.0 72.308388 2633.0 92.403709 3282.0 94.006622 2751.0 94.65892 2748.0 104.316727 2935.0 118.691109 2943.0 129.577805 2807.0 146.369476 2772.0 151.003281 3516.0 176.928909 4504.0 196.000946 5152.0 212.670639 2905.0 301.071625 41508.0 307.823669 2914.0 594.239502 3140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116264 PEPMASS=603.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116264 SCANS=13830 66.760971 3415.0 71.684601 2803.0 73.975014 2906.0 82.424927 2574.0 90.533447 3080.0 92.403023 3990.0 174.183228 3171.0 205.574814 2791.0 261.492798 2638.0 301.072388 20514.0 313.741516 2897.0 441.070862 2654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116265 PEPMASS=346.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Himbacine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C2CC3CCCCC3C(C=CC3CCCC(C)N3C)C12 INCHI=InChI=1S/C22H35NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h11-12,14-21H,4-10,13H2,1-3H3/b12-11+/t14-,15-,16+,17+,18-,19+,20-,21+/m0/s1 INCHIAUX=FMPNFDSPHNUFOS-LPJDIUFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116265 SCANS=13831 55.054741 270442.0 55.057671 12541.0 56.04998 142617.0 57.070431 31767.0 58.065632 768435.0 60.192879 5635.0 62.2925 5233.0 62.394138 5357.0 65.039062 147772.0 67.054672 3188080.0 69.070297 302221.0 70.065491 124490.0 71.049561 13734.0 71.073372 102952.0 72.081268 94911.0 73.028954 14310.0 77.03904 12519.0 79.054558 1866182.0 81.070198 1692549.0 81.074348 30206.0 82.38118 7052.0 83.049492 8064.0 83.085869 153547.0 84.081039 643628.0 85.064911 9024.0 91.054382 893673.0 92.357986 7511.0 93.070053 3358789.0 95.049149 70027.0 95.085632 1162717.0 96.080811 52933.0 97.064796 24470.0 97.088379 25823.0 97.100952 50698.0 98.096519 513627.0 99.044411 7754.0 99.080902 10053.0 103.054138 8414.0 105.069923 806753.0 107.048927 8493.0 107.085541 769603.0 108.080818 11813.0 109.064796 28839.0 109.101212 679705.0 110.096367 157817.0 111.080276 24730.0 111.104301 38136.0 112.112106 104058.0 115.055153 7473.0 117.069893 232146.0 119.085571 1056264.0 121.064743 24152.0 121.101196 1231555.0 123.080582 31052.0 123.11705 101227.0 124.112137 111818.0 125.059914 32718.0 126.127037 9050.0 128.062332 8960.0 129.069962 123408.0 130.07753 9729.0 131.085571 612694.0 133.064713 24564.0 133.101196 1167628.0 135.08049 40152.0 135.116776 477725.0 136.112213 73119.0 137.059631 34678.0 137.096069 61543.0 137.120789 12868.0 137.132874 25677.0 138.127823 162174.0 139.075317 56667.0 140.143677 98914.0 141.069992 11296.0 143.085541 282012.0 144.093292 12521.0 145.065475 24494.0 145.101196 1377450.0 147.080307 48432.0 147.11676 642907.0 149.059677 14519.0 149.096786 45482.0 149.132446 286231.0 150.127762 38653.0 151.07515 53039.0 151.111786 9442.0 152.143585 160350.0 153.090836 9815.0 155.084991 23550.0 157.101242 231883.0 158.109116 7578.0 159.081665 44008.0 159.116806 656888.0 160.124359 11417.0 161.097733 51125.0 161.132401 1124901.0 163.075302 27395.0 163.111984 28107.0 163.147934 79464.0 165.091187 84948.0 166.158936 38199.0 168.172897 6641.0 169.101532 43626.0 170.108597 10256.0 171.081253 8161.0 171.116669 356175.0 172.125046 7171.0 173.095688 29288.0 173.13237 590434.0 174.1409 7445.0 175.075546 12045.0 175.111969 23900.0 175.14801 198694.0 177.091385 98407.0 177.127411 40251.0 177.164124 9708.0 179.106064 54066.0 181.100922 11128.0 183.116425 62250.0 184.124496 7171.0 185.132462 1065563.0 186.140564 72108.0 187.111038 37184.0 187.148087 682547.0 189.091431 115530.0 189.126587 43784.0 189.163635 142853.0 191.106537 55528.0 191.143204 26049.0 193.122116 34934.0 195.11705 27961.0 197.133148 51872.0 198.140259 7896.0 199.112946 13394.0 199.148148 325730.0 200.154724 8877.0 201.12767 33846.0 201.163773 251485.0 203.107117 13325.0 203.143173 48662.0 203.179062 14412.0 204.174759 6447.0 205.122635 52881.0 207.137558 64999.0 209.132233 11394.0 211.147736 25561.0 213.126785 39802.0 213.163788 162068.0 215.142502 39856.0 215.180099 65759.0 217.122513 35705.0 217.158249 12973.0 219.137894 29089.0 221.152802 8822.0 225.162888 9864.0 227.141876 11739.0 227.179108 369383.0 229.194809 28483.0 231.137909 232367.0 232.205551 8498.0 233.151535 45061.0 237.163925 31678.0 239.181244 11126.0 241.196243 25711.0 243.210495 26769.0 245.154282 25916.0 245.189499 7491.0 246.220093 8958.0 255.177933 18038.0 259.170105 8952.0 264.192993 8556.0 269.225891 196769.0 271.242523 24625.0 273.184113 11119.0 274.251312 29204.0 297.220276 35355.0 300.26889 112365.0 302.244751 14231.0 302.283661 436191.0 315.23053 8890.0 328.263092 213447.0 344.605957 37366.0 346.273743 26102876.0 347.951843 36868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116266 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(imidazolylmethyl)phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC INCHI=InChI=1S/C19H19N3O3/c1-24-17-8-5-15(11-18(17)25-2)19(23)21-16-6-3-14(4-7-16)12-22-10-9-20-13-22/h3-11,13H,12H2,1-2H3,(H,21,23) INCHIAUX=SFXCYQOWQYJZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116266 SCANS=13832 50.01564 9239.0 51.023369 5799.0 53.03899 4942.0 55.018311 6244.0 60.568199 4452.0 65.038857 57527.0 66.046692 81345.0 67.05455 9237.0 68.025864 9883.0 68.997337 80422.0 69.033867 31703.0 69.044937 52319.0 73.990669 6135.0 75.04438 16958.0 75.59716 3875.0 77.038757 36172.0 78.046532 3649.0 79.017609 31418.0 79.054398 432043.0 81.033569 37062.0 81.069977 86791.0 82.041473 45763.0 83.049179 24547.0 85.028427 7153.0 91.054077 28053.0 92.025841 26176.0 93.033188 8356.0 94.04126 232751.0 95.01252 8274.0 95.049187 62035.0 97.028084 18587.0 98.036232 93373.0 99.043503 7779.0 104.025757 4519.0 104.338753 4661.0 105.03315 50070.0 105.044518 7972.0 107.012733 17146.0 107.048988 72317.0 109.028313 172363.0 109.036217 8651.0 109.064629 264589.0 110.0354 5229.0 111.007538 104078.0 111.043861 5580.0 113.059486 7023.0 118.714684 4602.0 121.028458 33059.0 122.035988 358718.0 125.059158 5458.0 126.030937 276587.0 135.04451 15088.0 137.023407 31615.0 137.058701 36569.0 138.030258 5013.0 140.04805 4959.0 141.054077 62909.0 150.031494 6221.0 154.025558 24841.0 155.058426 8269.0 155.069977 529165.0 165.054321 20653808.0 210.110641 5260.0 270.111664 4502931.0 338.149078 19253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116267 PEPMASS=336.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(imidazolylmethyl)phenyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC INCHI=InChI=1S/C19H19N3O3/c1-24-17-8-5-15(11-18(17)25-2)19(23)21-16-6-3-14(4-7-16)12-22-10-9-20-13-22/h3-11,13H,12H2,1-2H3,(H,21,23) INCHIAUX=SFXCYQOWQYJZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116267 SCANS=13833 51.3885 2619.0 66.990852 6144.0 67.029747 3554944.0 67.066811 5100.0 67.070061 3053.0 67.173798 2739.0 81.619469 2262.0 82.050659 3311.0 106.294762 2848.0 170.902527 2661.0 221.922134 2596.0 261.891754 3182.0 333.93457 2891.0 336.135284 377530.0 342.294952 2777.0 348.63028 2952.0 642.629761 2891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116268 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(imidazolylmethyl)phenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC INCHI=InChI=1S/C19H19N3O3/c1-24-17-8-5-15(11-18(17)25-2)19(23)21-16-6-3-14(4-7-16)12-22-10-9-20-13-22/h3-11,13H,12H2,1-2H3,(H,21,23) INCHIAUX=SFXCYQOWQYJZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116268 SCANS=13834 62.019039 2522.0 73.993263 3076.0 92.427338 2092.0 129.463928 2095.0 136.283432 2692.0 146.752991 2410.0 158.055527 2896.0 217.808441 2915.0 217.99118 2369.0 360.130768 630042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116269 PEPMASS=372.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(imidazolylmethyl)phenyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC INCHI=InChI=1S/C19H19N3O3/c1-24-17-8-5-15(11-18(17)25-2)19(23)21-16-6-3-14(4-7-16)12-22-10-9-20-13-22/h3-11,13H,12H2,1-2H3,(H,21,23) INCHIAUX=SFXCYQOWQYJZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116269 SCANS=13835 67.029762 51837.0 86.411133 2134.0 87.925499 2862.0 103.920219 10108.0 136.272003 2649.0 141.111923 2409.0 233.011475 2483.0 235.92598 23623.0 336.13501 17549.0 344.433868 2564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116270 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxyquinoline-2-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)nc2ccccc12 INCHI=InChI=1S/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14) INCHIAUX=AVBKMSSLAIKOGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116270 SCANS=13836 60.355671 2499.0 64.08567 3005.0 69.045052 4296.0 69.25914 2378.0 89.038742 27901.0 91.041367 2710.0 92.734573 2747.0 95.060577 27310.0 103.054123 17364.0 109.076141 3101.0 122.071388 51407.0 128.049286 14171.0 130.028732 70909.0 130.064987 44670.0 131.049469 3041.0 136.241516 3157.0 143.036545 346788.0 146.059799 3280.0 147.399445 2954.0 158.060074 15423.0 176.070496 3515691.0 177.111832 2611.0 178.074509 6261.0 199.085983 10422.0 204.065445 1127295.0 213.644241 2838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116271 PEPMASS=226.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxyquinoline-2-carboxylic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)nc2ccccc12 INCHI=InChI=1S/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14) INCHIAUX=AVBKMSSLAIKOGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116271 SCANS=13837 66.748077 1956.0 74.538002 1872.0 82.405762 2307.0 83.036118 2229.0 90.212471 1895.0 92.386658 2151.0 104.297241 2372.0 124.759361 2184.0 134.09613 2286.0 166.693954 2217.0 182.057434 80986.0 192.909897 2648.0 199.095169 10689.0 212.69603 2052.0 226.047089 256080.0 226.159286 4875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116272 PEPMASS=276.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dubinidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2 INCHI=InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 INCHIAUX=NETGEQWGGLFVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116272 SCANS=13838 53.90662 3934.0 55.01844 4647.0 57.033989 8221.0 57.22266 3954.0 72.937553 18520.0 73.956383 4183.0 75.044479 31853.0 75.048576 4161.0 77.62751 3289.0 79.054466 9330.0 83.049408 27389.0 90.352127 3698.0 90.947609 4807.0 92.380768 5776.0 103.054428 9671.0 107.049263 4820.0 114.336952 4001.0 115.054199 17355.0 120.044312 17829.0 128.048935 4718.0 128.701431 3773.0 129.069534 53188.0 130.065079 1292917.0 132.044617 22962.0 132.08046 58029.0 133.741241 4063.0 142.064987 35352.0 143.072769 7988.0 143.085312 6231.0 144.081024 39680.0 146.023788 17982.0 146.059875 143779.0 154.065231 8756.0 155.072891 8177.0 156.080688 70268.0 157.08812 7172.0 158.059891 1314846.0 160.075317 157242.0 162.054672 29478.0 165.070236 7131.0 166.065613 17575.0 167.072861 7691.0 168.08078 26266.0 169.052383 16655.0 170.059128 33101.0 170.096298 35080.0 172.074905 30321.0 173.047455 6451.0 173.083984 5212.0 174.054779 379053.0 175.062805 25338.0 176.070419 381036.0 177.324265 4196.0 180.08046 91622.0 180.887436 35521.0 182.059433 5223.0 183.067566 206279.0 184.075531 196455.0 184.093185 8052.0 185.047501 5035.0 186.054733 450573.0 186.091766 37010.0 187.062286 19787.0 188.070404 6562044.0 189.078476 6918.0 196.075562 33512.0 197.083008 9850.0 197.891251 47772.0 198.056366 8118.0 198.091034 194869.0 198.899429 6512.0 200.070023 99364.0 201.078339 67247.0 202.085938 749267.0 204.065689 7501.0 208.075394 253182.0 208.88269 81067.0 210.054443 4846.0 212.106995 17278.0 213.077698 16146.0 214.086975 18026.0 215.093872 5809.0 215.901627 26294.0 216.101669 7649239.0 218.080826 419223.0 224.06958 16316.0 225.078125 344448.0 226.085281 34358.0 226.893127 103491.0 228.102386 44618.0 230.117111 476870.0 234.950897 6451.0 240.101379 236431.0 246.111969 354414.0 252.872238 112808.0 258.11203 1621872.0 275.88916 17401.0 276.122589 7088958.0 296.36557 4157.0 331.071259 4433.0 333.412384 4123.0 347.396332 4264.0 466.983704 4269.0 518.483887 4500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116273 PEPMASS=298.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dubinidine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2 INCHI=InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 INCHIAUX=NETGEQWGGLFVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116273 SCANS=13839 53.93639 2196.0 56.077221 2582.0 68.741417 2241.0 73.368767 2434.0 75.703743 2498.0 83.28701 2156.0 91.666817 2338.0 98.343658 2396.0 132.309357 2207.0 136.20546 3221.0 223.869446 2509.0 298.104553 2006834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116274 PEPMASS=320.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dubinidine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2 INCHI=InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 INCHIAUX=NETGEQWGGLFVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116274 SCANS=13840 58.410702 2409.0 63.77803 2473.0 66.748558 3141.0 92.382683 2970.0 118.665863 2349.0 130.882339 2058.0 150.919357 2271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116275 PEPMASS=310.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dubinidine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2 INCHI=InChI=1S/C15H17NO4/c1-15(18,8-17)12-7-10-13(19-2)9-5-3-4-6-11(9)16-14(10)20-12/h3-6,12,17-18H,7-8H2,1-2H3 INCHIAUX=NETGEQWGGLFVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116275 SCANS=13841 50.176189 2243.0 60.540779 1797.0 60.547352 2124.0 61.33532 2441.0 64.746033 2185.0 66.148521 1690.0 66.818367 1956.0 87.953773 2288.0 104.300262 2344.0 118.670097 2309.0 214.930801 2413.0 385.753998 2282.0 386.46817 2423.0 438.189911 2076.0 489.863281 2168.0 635.408203 2178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116276 PEPMASS=243.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10b-hydroxy-3-methyl-5,6,10b,4a-tetrahydronaphtho[2,1-c]piperidinecarbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C#N)C2(O)c3ccccc3CCC2C1 INCHI=InChI=1S/C15H18N2O/c1-17-9-12-7-6-11-4-2-3-5-14(11)15(12,18)13(8-16)10-17/h2-5,12-13,18H,6-7,9-10H2,1H3 INCHIAUX=NLKVUWURUUEGKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116276 SCANS=13842 52.752171 42818.0 54.03437 5472177.0 57.057861 822569.0 58.065651 10810678.0 68.049858 292232.0 70.065628 316964.0 70.132446 42699.0 82.065407 243885.0 85.076263 475038.0 91.054512 633369.0 92.392227 57238.0 95.060539 771085.0 97.076134 273323.0 104.30262 40777.0 105.069939 278738.0 109.052719 53650.0 115.054337 81607.0 116.062233 88488.0 117.069962 284836.0 118.674004 56808.0 128.062317 162439.0 129.069809 752161.0 131.085617 1412636.0 133.076157 89996.0 136.233185 55434.0 140.049255 55035.0 141.06987 981508.0 142.077194 43373.0 143.085724 264371.0 144.080612 82893.0 145.06459 62374.0 147.080444 2569350.0 151.086868 54769.0 153.069504 906683.0 154.064957 553714.0 154.077789 1133794.0 155.085495 3293594.0 159.080185 455980.0 165.070236 690588.0 167.072876 1948520.0 167.085724 146884.0 171.079895 62537.0 172.111847 485750.0 174.128052 102884.0 179.251251 44563.0 180.080872 360262.0 181.088684 668729.0 182.096359 3826989.0 184.111298 59165.0 190.122223 353617.0 196.112442 174631.0 198.126892 96726.0 202.122253 184369.0 225.138565 20903748.0 243.149094 87590272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116277 PEPMASS=225.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10b-hydroxy-3-methyl-5,6,10b,4a-tetrahydronaphtho[2,1-c]piperidinecarbonitrile CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C#N)C2(O)c3ccccc3CCC2C1 INCHI=InChI=1S/C15H18N2O/c1-17-9-12-7-6-11-4-2-3-5-14(11)15(12,18)13(8-16)10-17/h2-5,12-13,18H,6-7,9-10H2,1H3 INCHIAUX=NLKVUWURUUEGKV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116277 SCANS=13843 51.197552 3507.0 54.034401 13253.0 56.049919 4942.0 57.05785 141714.0 58.06567 1356326.0 65.979271 3292.0 68.049858 5138.0 70.065453 30352.0 71.907112 2850.0 78.842712 2677.0 82.065407 50817.0 83.060722 3200.0 83.073318 4141.0 91.054688 13402.0 92.397636 3262.0 94.065376 3961.0 95.060547 135431.0 97.075844 4051.0 101.828407 3194.0 101.94989 19228.0 103.053833 3473.0 104.309433 2946.0 105.069992 24431.0 115.053787 27466.0 116.062149 30501.0 117.070053 28348.0 119.960747 3872.0 121.07618 11377.0 128.062408 19910.0 129.06987 88337.0 131.085602 12132.0 133.07579 20641.0 134.083984 4195.0 137.97113 4423.0 140.049362 15911.0 141.069977 176977.0 142.065857 4935.0 142.077484 32784.0 143.085754 26601.0 144.080612 5500.0 152.062103 7041.0 153.069962 218773.0 154.064941 120192.0 154.077911 256053.0 155.085526 561245.0 156.081589 2870.0 156.975357 10571.0 160.986893 6780.0 161.513718 3191.0 165.069901 145838.0 166.065292 29752.0 166.078369 4322.0 167.072906 391683.0 170.095886 6097.0 172.112015 54143.0 178.957062 3485.0 180.080719 87937.0 181.088593 133646.0 182.096649 426802.0 183.091949 15887.0 184.112381 4925.0 185.119995 4491.0 192.182861 2905.0 194.097885 3962.0 196.112045 18592.0 198.127975 16039.0 201.973785 6892.0 225.138626 2453090.0 227.040283 12701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116278 PEPMASS=408.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl} carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1 INCHI=InChI=1S/C23H25N3O2S/c1-4-6-19-13-20(27)25-23(24-19)29-14-17-9-11-18(12-10-17)22(28)26-21-15(2)7-5-8-16(21)3/h5,7-13H,4,6,14H2,1-3H3,(H,26,28)(H,24,25,27) INCHIAUX=QSRLHIVJJGURTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116278 SCANS=13844 53.03894 7119.0 65.03875 6885.0 66.046783 18661.0 66.735123 2936.0 67.054657 14493.0 69.718697 2969.0 70.065392 3837.0 71.156303 3175.0 79.054482 32093.0 82.065323 6367.0 86.04422 3049.0 89.038422 15860.0 90.046257 6145.0 91.05426 94038.0 91.060226 5831.0 95.04911 14629.0 97.010223 3429.0 103.053993 20154.0 105.033371 44798.0 105.069847 31880.0 106.064812 24228.0 107.049103 113126.0 107.057198 4094.0 110.059631 4373.0 112.075844 30249.0 112.929604 3445.0 116.049347 12844.0 117.057007 17676.0 118.041328 84231.0 118.064972 188101.0 119.049171 51269.0 120.080551 20251.0 121.010628 23001.0 122.036972 3114.0 123.026291 4144.0 128.049454 5593.0 131.060745 4736.0 131.072769 13353.0 132.080658 4367.0 133.076294 4569.0 137.071548 3770.0 146.059937 1679836.0 148.02124 110454.0 149.005386 324791.0 154.032074 21660.0 155.081482 19489.0 160.075592 28397.0 161.309814 3108.0 165.048172 11876.0 169.076096 6483.0 170.083923 12808.0 171.165314 3686.0 172.074631 5262.0 176.016205 12734.0 178.077759 6788.0 180.080338 4841.0 181.089188 5763.0 183.059097 3041.0 183.091949 5051.0 184.100647 4042.0 185.071014 13193.0 187.086121 3670.0 191.771957 2601.0 193.100891 5175.0 194.096298 17046.0 195.104446 11997.0 197.070999 44859.0 197.107025 14541.0 198.078598 129868.0 198.111328 3862.0 202.055389 3210.0 204.080414 25883.0 205.087021 21049.0 207.103714 6208.0 208.112305 6154.0 210.12767 22735.0 211.086288 79392.0 215.118103 10935.0 217.042664 4122.0 217.080521 5493.0 218.096069 12806.0 219.103699 15696.0 220.111755 432179.0 223.098572 38677.0 225.101898 44383.0 226.074097 24617.0 226.109711 254599.0 227.117401 19007.0 230.050064 41142.0 231.058655 18911.0 231.093002 3245.0 238.122208 344401.0 246.098846 4259.0 252.083435 22851.0 253.0961 11841.0 254.104416 16789.0 258.101562 9885.0 259.058868 6349.0 259.089478 173455.0 270.093079 4875.0 276.058533 3786.0 287.08429 259792.0 291.078979 42887.0 305.094727 511353.0 358.663483 2947.0 367.033142 6704.0 374.186493 7570.0 390.163086 78454.0 408.173126 528296.0 408.263885 19068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116279 PEPMASS=406.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl} carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1 INCHI=InChI=1S/C23H25N3O2S/c1-4-6-19-13-20(27)25-23(24-19)29-14-17-9-11-18(12-10-17)22(28)26-21-15(2)7-5-8-16(21)3/h5,7-13H,4,6,14H2,1-3H3,(H,26,28)(H,24,25,27) INCHIAUX=QSRLHIVJJGURTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116279 SCANS=13845 57.975269 1106379.0 65.99826 8132.0 81.045738 4039.0 81.471748 3495.0 82.405296 3033.0 92.382683 4261.0 93.00943 3951.0 107.061363 4119.0 108.032799 5106.0 109.011574 24251.0 109.077011 18389.0 112.407837 3263.0 116.050522 34689.0 120.081703 69094.0 121.012131 3760.0 123.027473 24084.0 123.998444 4628.0 131.061035 4094.0 135.056366 40749.0 137.006577 253439.0 137.071899 330699.0 140.004944 68078.0 146.061111 82172.0 147.989624 2970.0 148.02298 3225.0 150.846771 3138.0 153.013107 21446.0 154.992081 6403.0 165.002228 4191.0 167.02916 4962.0 168.036087 75633.0 168.05101 5957.0 169.044022 246097.0 171.994598 78874.0 181.044235 49034.0 181.060242 5136.0 182.051743 34578.0 182.069687 27341.0 183.059128 5336.0 196.063812 25874.0 197.072006 4579.0 199.089188 3926.0 203.081924 4434.0 209.076019 14761.0 211.058228 17766.0 212.094696 27200.0 216.087326 13099.0 223.087204 4654.0 224.108261 4877.0 225.103241 571772.0 226.070663 4178.0 227.080566 75612.0 227.119415 5017.0 228.05394 65525.0 228.091187 15042.0 229.098343 14295.0 230.069595 4511.0 237.114838 4423.0 240.049393 19048.0 240.085007 53691.0 250.069733 72680.0 250.098633 21737.0 250.981339 3477.0 252.085312 5100.0 254.0634 5011.0 255.076385 4951.0 256.084015 25518.0 257.074768 4806.0 259.09198 5641.0 263.119659 18293.0 268.078888 106296.0 270.095734 48063.0 284.073853 4195.0 294.083557 44052.0 303.246857 4335.0 320.097321 6142.0 329.165588 4535.0 343.134216 4432.0 344.176941 21818.0 345.183228 7880.0 354.160614 5718.0 358.152832 4209.0 363.150726 9389.0 372.1716 1356253.0 373.178314 4276.0 374.183044 3396.0 375.121002 26198.0 377.120087 4412.0 396.218658 3860.0 396.410919 3157.0 404.14447 3705.0 405.150726 15225.0 406.159424 3851048.0 406.737549 4158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116280 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl} carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1 INCHI=InChI=1S/C23H25N3O2S/c1-4-6-19-13-20(27)25-23(24-19)29-14-17-9-11-18(12-10-17)22(28)26-21-15(2)7-5-8-16(21)3/h5,7-13H,4,6,14H2,1-3H3,(H,26,28)(H,24,25,27) INCHIAUX=QSRLHIVJJGURTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116280 SCANS=13846 51.43927 3162.0 55.237339 2278.0 79.378464 2754.0 82.388527 3739.0 82.975792 2503.0 123.427757 2304.0 146.060059 5815.0 146.096085 4912.0 178.881897 3212.0 220.602341 3273.0 250.269226 2952.0 292.07724 4972.0 294.091705 14108.0 388.982056 4524.0 430.155334 2370677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116281 PEPMASS=813.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl} carboxamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1 INCHI=InChI=1S/C23H25N3O2S/c1-4-6-19-13-20(27)25-23(24-19)29-14-17-9-11-18(12-10-17)22(28)26-21-15(2)7-5-8-16(21)3/h5,7-13H,4,6,14H2,1-3H3,(H,26,28)(H,24,25,27) INCHIAUX=QSRLHIVJJGURTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116281 SCANS=13847 57.975159 328920.0 92.385803 4780.0 108.144531 3696.0 118.65818 4095.0 120.081848 9189.0 135.056274 16411.0 137.006531 69986.0 137.072006 123138.0 140.005051 16222.0 140.022308 3456.0 146.061005 20920.0 168.036209 37388.0 169.044113 113823.0 171.994553 30958.0 181.0448 17332.0 182.0513 6147.0 182.069397 5296.0 208.124939 15870.0 225.103378 149935.0 227.079117 21128.0 228.054413 14842.0 240.086517 18583.0 250.070084 14454.0 263.120056 4330.0 268.079346 51883.0 270.096802 21597.0 294.084167 15060.0 303.218323 4464.0 303.251099 4541.0 363.153839 6129.0 372.171661 409410.0 406.159515 1280386.0 419.526642 4308.0 611.440125 4393.0 651.783264 3932.0 691.222595 4445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116282 PEPMASS=426.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=JERVINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C(=O)C3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C INCHI=InChI=1S/C27H39NO3/c1-14-11-21-24(28-13-14)16(3)27(31-21)10-8-19-20-6-5-17-12-18(29)7-9-26(17,4)23(20)25(30)22(19)15(27)2/h5,14,16,18-21,23-24,28-29H,6-13H2,1-4H3/t14-,16+,18-,19-,20-,21+,23+,24-,26-,27-/m0/s1 INCHIAUX=CLEXYFLHGFJONT-DNMILWOZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116282 SCANS=13848 50.169731 7372.0 53.00275 6691.0 55.018261 53806.0 55.054668 225233.0 56.04982 46796.0 57.033939 34183.0 57.07032 230194.0 58.029202 52867.0 58.065552 58286.0 59.049511 9268.0 65.038963 134607.0 67.054604 3702488.0 68.049797 72222.0 69.033813 77862.0 69.057732 20776.0 69.070221 260767.0 70.06546 469491.0 71.049538 30051.0 72.044662 142394.0 72.048767 9507.0 72.080963 9252.0 77.039101 6136.0 79.054466 762596.0 80.049759 98669.0 81.033623 9497.0 81.05806 163914.0 81.070099 1793693.0 82.065323 149195.0 82.390533 7140.0 83.049362 449157.0 83.085747 33142.0 84.080963 2747566.0 85.064941 1429476.0 86.096527 9900.0 91.054298 539162.0 93.069946 804292.0 94.065178 71124.0 94.078056 11245.0 95.049232 50723.0 95.085564 411230.0 96.080772 661274.0 97.064743 73128.0 97.089607 4835.0 98.096397 264742.0 99.043877 42453.0 99.080437 38108.0 100.075684 101500.0 101.059517 73683.0 102.091263 264361.0 102.098969 7486.0 103.054443 28920.0 105.069801 979333.0 106.077797 5983.0 107.04911 32101.0 107.085442 804479.0 108.081093 6376.0 109.064796 87188.0 109.10112 2351149.0 110.096184 48507.0 111.080383 51919.0 112.075569 473708.0 112.112061 26016.0 113.083344 37430.0 114.091293 3548371.0 114.407921 5717.0 115.054367 31170.0 116.062149 20858.0 117.069717 257769.0 119.077423 6883.0 119.085411 630949.0 121.064911 79238.0 121.101044 942845.0 122.096527 33419.0 123.080307 152975.0 123.11673 46629.0 124.111893 142590.0 125.096001 52672.0 126.092278 7436.0 126.127617 196093.0 128.06134 40190.0 129.069809 149264.0 130.077621 75169.0 131.048599 7280.0 131.085403 463104.0 133.064804 32818.0 133.101028 466487.0 135.080566 84125.0 135.116653 90923.0 137.096054 31869.0 140.106949 115205.0 141.069962 49691.0 142.077682 125637.0 143.085342 348165.0 144.056915 5426.0 144.093369 48360.0 145.065704 58392.0 145.101028 1241569.0 146.108719 7098.0 146.730179 5456.0 147.080185 147949.0 147.116623 287460.0 147.129715 10096.0 148.112289 34935.0 149.095917 795075.0 150.128403 6297.0 151.111771 82582.0 152.143097 12651.0 153.069885 24782.0 154.077454 7700.0 155.085266 183222.0 155.098785 7250.0 156.092987 80212.0 157.101028 685876.0 158.072571 12704.0 158.10907 30607.0 159.080444 57005.0 159.116684 313807.0 161.095718 91107.0 161.13205 42263.0 162.127823 22285.0 163.111526 71452.0 165.069839 25126.0 165.090408 7249.0 165.126694 6509.0 166.07814 12421.0 167.084808 58160.0 168.093262 41088.0 169.100983 248783.0 170.109299 35922.0 171.0811 66143.0 171.116531 357034.0 173.096054 249759.0 173.132202 189231.0 174.103836 9854.0 175.111511 484606.0 176.143906 12633.0 177.126755 13037.0 179.085022 63894.0 180.093628 32071.0 181.100739 143838.0 182.108734 47510.0 183.080536 32924.0 183.116486 209498.0 184.125107 13006.0 185.095978 54909.0 185.132187 122320.0 187.111298 163887.0 187.129196 8801.0 187.147964 23171.0 189.127121 162212.0 190.159515 6958.0 191.085632 7287.0 191.106613 7374.0 192.093536 29750.0 193.100845 117150.0 194.108276 44531.0 195.116592 251055.0 196.12439 43593.0 197.096512 62584.0 197.13208 137226.0 198.103348 74929.0 198.139969 9673.0 199.112778 73764.0 199.147736 150674.0 201.127838 51089.0 201.163315 22163.0 203.144196 6104.0 205.100754 40949.0 206.109467 28483.0 207.116745 124586.0 208.124237 39570.0 209.096329 9725.0 209.132294 177580.0 210.140106 26312.0 211.111938 102055.0 211.147522 137116.0 212.119263 6650.0 213.127701 79601.0 213.163513 127511.0 215.143326 30537.0 217.100769 10881.0 217.159073 8902.0 218.108643 10733.0 219.116379 57458.0 220.124985 36437.0 221.131866 134245.0 222.141251 30282.0 223.112579 11487.0 223.124756 6440.0 223.147537 88893.0 225.126129 40079.0 225.162643 45448.0 227.143143 55961.0 229.158325 12817.0 231.116867 25598.0 232.124756 30978.0 233.132065 96639.0 234.14035 27200.0 235.147415 116403.0 236.155853 25924.0 237.128281 24056.0 237.163528 107641.0 239.143829 27216.0 239.179047 28775.0 241.159042 11991.0 245.132248 34458.0 246.13974 27041.0 247.147079 94959.0 248.154922 38191.0 249.131943 9251.0 249.163544 78101.0 251.143829 21454.0 251.179352 42191.0 253.159103 45258.0 255.171875 12723.0 257.133148 6089.0 259.148102 28778.0 260.156342 46419.0 261.131927 6661.0 261.163849 31574.0 262.171722 60110.0 263.14386 19399.0 263.179138 28245.0 265.1586 21874.0 265.195435 44551.0 267.173187 22326.0 267.207153 13465.0 273.165375 7229.0 274.169983 7479.0 275.178406 88403.0 277.160858 15174.0 277.194397 201103.0 278.167023 34273.0 283.202789 18199.0 286.171265 9213.0 287.178925 9710.0 289.194458 30426.0 293.187164 63300.0 295.174133 6776.0 295.204834 193375.0 299.18103 8874.0 303.175934 6735.0 303.209991 6339.0 307.206573 9832.0 311.201874 53990.0 313.21582 386784.0 317.187561 8739.0 323.19986 8930.0 335.198456 21633.0 336.205811 12751.0 337.214966 9386.0 349.214722 21662.0 351.229004 11474.0 378.242279 8038.0 379.261139 28756.0 380.292694 7661.0 391.259796 39133.0 406.273987 7710.0 408.289215 132157.0 411.276093 6785.0 424.026245 26071.0 426.299225 17979212.0 428.590881 23973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116283 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116283 SCANS=13849 55.01836 24609.0 65.039131 6011.0 66.046898 7054.0 68.997421 62977.0 69.833893 4331.0 79.054443 55911.0 81.033813 7961.0 89.038681 8163.0 90.046677 16510.0 91.054192 9858.0 95.049141 25773.0 95.085831 4814.0 95.724831 3941.0 103.05407 58315.0 105.033447 28208.0 105.069931 82122.0 107.04911 659901.0 108.020477 120563.0 109.028229 4749.0 115.054314 9117.0 118.041283 1506949.0 119.049149 8161.0 121.028526 16320.0 123.04409 55614.0 128.062119 25925.0 129.069855 28066.0 131.049164 24712.0 132.021301 6988.0 133.028427 111287.0 133.064819 268992.0 135.044037 34571.0 136.01564 90552.0 137.023346 552820.0 141.069809 26363.0 142.078033 20018.0 143.086533 5950.0 144.056839 5075.0 145.027557 4951.0 145.06459 9824.0 147.043579 47062.0 148.051743 21188.0 151.039078 19911.0 152.062088 77046.0 153.069626 104403.0 154.025955 739824.0 154.078537 8555.0 155.049118 4874.0 155.085602 25091.0 156.056778 225641.0 157.064667 75454.0 157.101913 4259.0 158.072617 79045.0 159.044296 6985.0 163.039001 160196.0 165.070038 58225.0 167.084991 36363.0 168.056442 19483.0 169.064545 83321.0 170.072556 308511.0 171.0802 58414.0 176.047806 15037.0 177.069214 7228.0 180.057007 56869.0 181.064575 450460.0 182.072479 302425.0 183.043976 6739.0 183.079926 46656.0 184.051804 111543.0 185.059738 10464.0 185.095352 71024.0 186.030457 7077.0 186.067886 5298.0 187.038223 9532.0 195.080399 124014.0 196.088013 15785.0 197.05957 1139784.0 198.067429 625764.0 199.074387 53281.0 200.046783 77965.0 201.089996 7846.0 208.051758 9426.0 209.059006 73146.0 210.067017 57663.0 211.038574 16648.0 211.075272 32294.0 212.046371 19788.0 212.082733 31239.0 212.17601 5408.0 213.090881 2579267.0 223.076584 20018.0 225.017014 6057.0 225.054382 581029.0 226.062225 2156192.0 227.069366 17729.0 228.041489 36161.0 236.045746 40914.0 237.054352 2513696.0 238.062073 7826.0 239.069595 44392.0 241.085495 76479.0 251.069901 39801.0 252.077744 5188.0 253.04924 2458562.0 254.056992 2404915.0 254.118835 16303.0 258.052216 63342.0 267.946594 8999.0 268.073151 10039.0 269.080414 16154533.0 270.221893 6375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116284 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116284 SCANS=13850 50.47348 2887.0 52.43235 2630.0 64.537521 2868.0 66.751404 2835.0 82.407822 2857.0 85.847137 2514.0 91.018913 31999.0 91.579643 2818.0 104.026672 3204.0 108.021797 13119.0 132.021774 304336.0 135.008774 101095.0 136.227921 3867.0 153.019424 41222.0 167.050369 16535.0 171.044189 3815.0 180.058121 15578.0 193.066177 6408.0 195.045441 230639.0 196.052902 11434.0 197.086914 2848.0 208.05307 155380.0 209.063507 3177.0 223.040314 722358.0 224.047989 221202.0 237.056046 50526.0 239.035675 14214.0 251.035156 501842.0 252.043076 2348280.0 267.066528 1959435.0 269.942291 3128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116285 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116285 SCANS=13851 58.428761 2474.0 62.439919 2722.0 83.300659 2786.0 91.018791 30344.0 108.021309 18683.0 132.021576 341416.0 135.008652 121794.0 153.01889 35498.0 167.049927 19256.0 170.791336 3330.0 180.057617 15266.0 195.045013 238806.0 196.053345 22171.0 208.052826 194616.0 208.075592 3184.0 210.03183 3648.0 211.039673 4026.0 223.039963 839763.0 224.047806 252651.0 239.035217 14436.0 251.034912 585926.0 252.042877 2906868.0 267.066406 2410593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116286 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116286 SCANS=13852 52.155029 3640.0 55.018421 23039.0 55.348461 4001.0 65.039124 6982.0 66.046944 5104.0 68.997452 70579.0 71.314552 3860.0 73.616577 3663.0 75.735252 4226.0 79.054604 50813.0 81.033836 10419.0 88.025436 4063.0 89.03878 8074.0 90.046494 18188.0 91.054359 21154.0 95.049217 9783.0 103.054283 45856.0 105.033539 24377.0 105.070007 79154.0 107.049103 703168.0 108.020447 115683.0 115.054298 7748.0 118.04126 1498679.0 118.628479 5272.0 119.049606 6302.0 121.028557 21684.0 123.043968 53905.0 124.101929 4576.0 128.061615 19947.0 129.069717 18935.0 131.049255 20878.0 132.020416 9884.0 133.028397 110476.0 133.064804 256942.0 135.044128 22518.0 136.015442 168295.0 137.023285 523860.0 141.070282 10195.0 142.077988 24132.0 145.06485 21383.0 147.043823 51565.0 148.052261 21445.0 151.038605 16696.0 152.061981 75682.0 153.069534 107959.0 154.025955 629933.0 154.078278 19456.0 155.085236 24440.0 156.056793 203497.0 157.064621 63367.0 158.0728 78537.0 163.038849 156900.0 165.070145 75852.0 167.085464 23380.0 168.056732 19927.0 169.064667 77116.0 170.072601 265068.0 171.080154 59832.0 175.03952 5925.0 176.047058 9890.0 180.057358 58570.0 181.064575 418698.0 182.072495 288830.0 183.079758 48654.0 184.051712 107080.0 185.060059 10048.0 185.09584 80674.0 186.029251 6143.0 186.067444 9772.0 187.038834 8262.0 195.080154 105072.0 196.088058 8581.0 197.059586 1054964.0 198.067413 610674.0 199.074539 50585.0 200.046951 73018.0 208.051132 20642.0 209.059387 93073.0 210.067154 64112.0 211.038422 15768.0 211.075363 20721.0 212.046829 25626.0 212.08223 30799.0 212.208832 5598.0 213.090851 2575688.0 223.075653 22726.0 225.054367 565562.0 226.062241 2072675.0 227.070358 8208.0 228.041321 25546.0 236.045715 26517.0 237.054352 2458828.0 239.069595 27211.0 241.086166 70338.0 251.070068 27590.0 253.049301 2386161.0 254.057022 2344840.0 254.119385 17747.0 258.052124 77075.0 267.947052 6003.0 268.072845 6376.0 269.080444 16084080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116287 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116287 SCANS=13853 55.018299 13809.0 66.04657 5782.0 68.997307 44053.0 79.054367 31181.0 81.033493 8607.0 86.089149 3625.0 89.038551 5221.0 90.046471 8610.0 91.054367 8891.0 95.049057 8070.0 103.054352 23840.0 104.284286 3549.0 105.033279 18728.0 105.069603 45960.0 107.049019 419556.0 108.020363 83191.0 118.041191 961570.0 119.049202 7509.0 121.028526 5941.0 123.043716 33436.0 128.061646 15946.0 129.069901 6439.0 131.049393 9229.0 133.028488 66161.0 133.064667 180954.0 135.043945 17703.0 136.01532 75575.0 137.023193 349761.0 141.070175 14885.0 142.077545 8243.0 145.064636 8320.0 147.043259 26701.0 148.05162 18356.0 151.038925 6729.0 152.06192 49748.0 153.069778 71690.0 154.025848 467710.0 154.078201 8479.0 155.085632 15574.0 156.056641 116860.0 157.064362 42883.0 158.072586 59145.0 163.038834 95247.0 165.069565 45476.0 167.085419 20707.0 168.057068 4614.0 169.064728 55093.0 170.055801 8037.0 170.072388 175290.0 171.080399 33302.0 174.572433 3739.0 175.039612 5486.0 176.04631 7027.0 180.056595 28172.0 181.064484 282765.0 182.072388 172025.0 183.079895 28287.0 184.051407 66201.0 185.060135 7825.0 185.095474 50996.0 186.066086 4175.0 193.04689 4228.0 195.079697 62550.0 196.087341 6828.0 197.059448 706957.0 198.06723 355782.0 199.074707 29470.0 200.047256 53134.0 201.089752 4274.0 208.052155 5629.0 209.059265 55417.0 210.06691 34056.0 211.038193 5961.0 211.074738 16924.0 212.046112 14912.0 212.082947 14338.0 213.090698 1543206.0 225.05423 336692.0 225.080673 4478.0 226.062042 1264193.0 227.068268 4677.0 228.041275 18713.0 236.046371 18711.0 237.054138 1464292.0 239.068954 20445.0 241.085907 46645.0 251.069824 15952.0 253.049103 1478268.0 254.056793 1413493.0 258.05127 42322.0 269.080261 9672132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116288 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116288 SCANS=13854 53.46207 2618.0 55.027149 2358.0 58.215061 2915.0 59.37587 2601.0 65.808441 2427.0 90.279091 2817.0 91.018227 16695.0 99.513023 2653.0 104.026413 3020.0 104.315491 3270.0 108.02079 10514.0 132.021332 236771.0 135.008499 74379.0 148.478653 3276.0 153.018677 28969.0 167.049164 13214.0 180.057388 15210.0 195.044647 169924.0 196.051743 16565.0 197.060272 18925.0 208.052521 106668.0 223.039566 566264.0 224.047409 170905.0 224.072449 4151.0 226.062897 3665.0 239.034622 10326.0 251.034485 405863.0 252.042404 1897019.0 267.065948 1559929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116289 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116289 SCANS=13855 53.598171 2150.0 55.16116 2353.0 62.625031 2423.0 66.743813 3443.0 66.823097 2571.0 88.670418 2411.0 95.538116 2774.0 100.905579 2479.0 106.214279 2457.0 114.853943 2775.0 149.047668 2827.0 185.40239 2610.0 215.351715 3029.0 256.047546 2524.0 291.062469 1856221.0 309.073242 14687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116290 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116290 SCANS=13856 56.075272 2381.0 59.094429 2076.0 80.341614 2201.0 82.385094 2833.0 89.660477 2531.0 95.033821 2687.0 104.265488 3620.0 118.633904 2957.0 178.271545 2391.0 232.149475 2568.0 291.062378 1988456.0 295.796326 2359.0 309.072205 11148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116291 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116291 SCANS=13857 82.396156 1962.0 89.151871 2378.0 104.288017 3105.0 104.433617 2398.0 136.211639 2645.0 148.031555 2565.0 246.678787 2266.0 291.062134 1184651.0 309.07193 4524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116292 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116292 SCANS=13858 56.546162 2580.0 60.54528 2990.0 61.919979 2405.0 66.749283 3367.0 80.929253 2551.0 82.407402 2921.0 104.298561 2697.0 132.02211 6328.0 135.008453 2609.0 144.211563 2867.0 160.003494 2578.0 195.045181 5546.0 204.782898 3055.0 206.697083 2697.0 210.99498 3017.0 223.04039 22068.0 224.049042 10857.0 251.035828 15197.0 252.012238 3541.0 252.018402 2224.0 252.04274 159276.0 267.066376 166084.0 404.236938 3243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116293 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116293 SCANS=13859 56.323891 2226.0 91.730713 2467.0 92.377113 2783.0 132.021774 11047.0 148.954788 2699.0 169.77536 2712.0 176.929123 4294.0 195.045731 10150.0 208.05275 4675.0 210.757126 3438.0 223.040085 26067.0 224.048859 6012.0 251.03624 15106.0 252.043182 180557.0 267.066528 157788.0 284.872986 3392.0 460.954498 2967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116294 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=formononetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116294 SCANS=13860 52.91172 2443.0 65.638069 2674.0 65.781143 2480.0 104.308388 3239.0 124.767433 2899.0 132.021317 2945.0 223.039093 12718.0 251.034225 9538.0 252.042755 70507.0 267.065857 58204.0 367.19104 2930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116295 PEPMASS=383.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(c2ccccc2)N(C)C(O)=NC1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C21H22N2O5/c1-4-28-20(25)17-18(14-10-11-15(24)16(12-14)27-3)22-21(26)23(2)19(17)13-8-6-5-7-9-13/h5-12,18,24H,4H2,1-3H3,(H,22,26) INCHIAUX=UHWOGWOHNKCEQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116295 SCANS=13861 51.023411 3423.0 53.03896 14593.0 58.029228 4032.0 65.038902 12693.0 65.436081 2636.0 73.949303 2910.0 77.03904 3455.0 84.478592 2687.0 89.038467 5376.0 91.054367 28245.0 92.372726 4554.0 93.033463 38718.0 95.049072 11424.0 103.054314 13675.0 104.049438 115843.0 104.280861 3355.0 105.033577 26266.0 111.044022 63165.0 117.033203 34249.0 118.06501 2391648.0 118.648972 3546.0 125.05957 131797.0 128.049179 14074.0 129.033203 27995.0 130.05011 3414.0 134.036102 3702.0 134.059662 3077.0 136.075455 5139.0 137.059647 30805.0 140.11705 2873.0 145.02832 87356.0 146.060455 4547.0 149.059845 6897.0 151.038589 4974.0 153.054504 145084.0 156.044342 7227.0 158.059357 2983.0 160.07547 61645.0 162.030579 11277.0 174.05481 11905.0 177.054398 226590.0 178.04982 12082.0 181.085556 67042.0 194.073395 4384.0 222.066788 32262.0 231.075989 98050.0 237.092987 95939.0 251.093567 11037.0 252.101501 133068.0 259.107117 104531.0 265.085846 24739.0 266.116486 23255.0 280.095947 53412.0 294.111816 122953.0 309.111877 30664.0 326.13797 92057.0 340.153625 750438.0 383.15921 465727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116296 PEPMASS=765.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxy-3-methoxyphenyl)-3-methyl-2-oxo-4-phenyl-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(c2ccccc2)N(C)C(O)=NC1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C21H22N2O5/c1-4-28-20(25)17-18(14-10-11-15(24)16(12-14)27-3)22-21(26)23(2)19(17)13-8-6-5-7-9-13/h5-12,18,24H,4H2,1-3H3,(H,22,26) INCHIAUX=UHWOGWOHNKCEQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116296 SCANS=13862 58.029209 27152.0 63.19154 4763.0 65.038971 24067.0 68.997459 9175.0 77.039047 18498.0 82.399307 5420.0 89.038643 11977.0 91.054169 55234.0 93.033386 54751.0 95.049133 23589.0 103.04203 5452.0 103.054153 115855.0 104.049362 175037.0 105.033417 88558.0 110.036293 5410.0 111.043854 112218.0 115.05394 5422.0 117.033432 71482.0 117.057739 5979.0 118.06498 6727450.0 122.060066 6297.0 125.05954 258333.0 128.048965 76727.0 129.033157 63213.0 130.064774 11116.0 134.060226 5676.0 135.031326 24676.0 136.0755 10562.0 137.059494 79333.0 142.064667 5473.0 145.028229 204526.0 146.059952 21017.0 147.043823 22188.0 149.059448 20487.0 150.054459 7008.0 151.038696 106136.0 151.050873 8618.0 153.054398 416663.0 156.044006 28517.0 157.38092 4754.0 158.059937 23829.0 160.07547 638166.0 162.031693 6588.0 163.026077 74094.0 166.086014 8330.0 170.059525 5120.0 172.038574 18893.0 172.387009 5627.0 174.054565 32585.0 177.054398 572033.0 178.049606 1229923.0 181.085526 304623.0 185.070587 43103.0 186.054398 40528.0 187.086182 11591.0 187.278534 4716.0 188.071075 21467.0 202.048508 5305.0 203.081238 20762.0 204.065186 87051.0 206.117203 1068404.0 213.065842 17895.0 222.067566 36830.0 231.075974 1649714.0 232.070221 8263.0 232.096283 244205.0 237.091919 267434.0 250.06192 9444.0 251.09375 25261.0 252.101379 440668.0 259.107239 1165342.0 265.085693 65221.0 266.116943 79139.0 280.097839 37763.0 294.112518 65566.0 309.11264 38695.0 326.137482 55602.0 337.117157 21482.0 340.105286 10702.0 340.153503 670045.0 383.159241 3140834.0 424.188171 7227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116297 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H INCHIAUX=IYBLVRRCNVHZQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116297 SCANS=13863 52.50219 3150.0 53.03891 3459.0 55.018188 5099.0 56.965439 3472.0 58.337891 3282.0 59.524632 4104.0 62.4646 3705.0 65.038902 34389.0 68.99749 120894.0 69.033943 18558.0 79.021523 5015.0 79.427193 4352.0 81.033707 62708.0 84.907211 3173.0 86.347481 3624.0 95.012917 19317.0 95.04911 5549.0 99.612556 3207.0 103.054199 705012.0 104.276947 4270.0 105.033546 52580.0 109.028198 37181.0 111.043999 33258.0 115.054283 4072.0 121.039162 4038.0 127.039078 15857.0 129.033447 247027.0 133.029007 4954.0 136.200928 4615.0 137.023376 1761572.0 139.053757 58895.0 141.069672 33100.0 142.29216 4182.0 147.044907 4653.0 152.061508 6641.0 153.069809 39599.0 155.033798 302371.0 155.084396 32583.0 155.465698 3909.0 165.069824 260809.0 169.063812 7718.0 176.062225 6895.0 183.080383 22210.0 193.064041 58460.0 197.059906 6831.0 206.226212 4348.0 211.076614 12820.0 221.05957 123893.0 238.059769 27820.0 238.118347 23091.0 239.069992 17019586.0 240.027145 24760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116298 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H INCHIAUX=IYBLVRRCNVHZQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116298 SCANS=13864 52.01897 2531.0 53.03904 3731.0 55.01828 3509.0 56.031239 2805.0 57.967991 2951.0 65.039009 5360.0 68.997566 51135.0 69.033867 3775.0 77.140213 2437.0 81.033638 26753.0 83.877197 2626.0 84.960182 2842.0 95.012863 5339.0 103.054153 272927.0 104.271881 4092.0 105.033409 23065.0 109.02829 14342.0 115.054802 3124.0 129.033493 95843.0 133.991196 3024.0 136.194412 2818.0 137.023315 702710.0 139.05423 19228.0 141.069275 12518.0 148.271515 3358.0 153.069717 18863.0 155.033768 111906.0 155.047607 5633.0 155.085144 10837.0 165.069763 106550.0 169.371765 3091.0 171.082153 3507.0 183.080902 4269.0 193.06427 21988.0 197.05809 3400.0 217.700165 3671.0 221.05928 41137.0 238.061996 13162.0 238.115341 8914.0 239.070007 7097337.0 240.029831 5736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116299 PEPMASS=455.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(4-bromo-3,5-dimethylpyrazolyl)methyl]-4-methoxyphenyl}-1-(4-methox yphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)cc1 INCHI=InChI=1S/C23H23BrN2O3/c1-15-23(24)16(2)26(25-15)14-19-13-17(6-12-22(19)29-4)5-11-21(27)18-7-9-20(28-3)10-8-18/h5-13H,14H2,1-4H3/b11-5+ INCHIAUX=XRTHYPKKIFPRKZ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116299 SCANS=13865 53.03912 15985.0 53.49987 3217.0 55.018341 92311.0 59.444698 3347.0 69.034019 5850.0 71.049538 23866.0 77.312042 3249.0 79.054573 17894.0 85.028687 6177.0 91.054291 72019.0 91.351273 3438.0 92.025589 5490.0 93.070129 6238.0 95.049316 18409.0 103.054199 8536.0 105.033974 3351.0 105.069649 13785.0 107.049217 5797.0 107.085991 3810.0 108.056702 4860.0 115.054222 112476.0 115.062828 5752.0 117.070007 59787.0 119.048828 4123.0 119.466309 3628.0 121.064751 267635.0 125.059998 17008.0 129.068756 4701.0 131.049011 8269.0 133.064438 18410.0 135.044006 963919.0 138.286423 4049.0 143.049622 15582.0 145.064728 191063.0 146.073059 5204.0 149.059402 13568.0 152.062302 8377.0 153.069489 7222.0 156.544647 3709.0 158.07251 23739.0 159.080429 3626.0 161.05986 15849.0 165.069794 253809.0 166.077744 45609.0 167.085144 25844.0 167.496048 3604.0 171.081039 17351.0 173.059601 44357.0 174.066757 5092.0 176.062546 14937.0 177.07019 8489.0 178.077652 125921.0 179.085312 157788.0 180.056625 14721.0 180.093201 149611.0 181.065201 27749.0 182.073364 14212.0 183.080475 17126.0 189.070053 64936.0 190.077454 170084.0 190.666748 3895.0 191.085358 217537.0 192.093414 110739.0 193.064789 151686.0 193.099503 42854.0 194.072632 84134.0 195.080338 167580.0 196.088882 23853.0 197.095917 26222.0 202.077332 16821.0 203.085358 14518.0 205.064713 65359.0 205.100418 8106.0 206.072601 82549.0 207.080032 120567.0 208.088074 654588.0 209.095932 252674.0 210.067993 13779.0 210.104065 64012.0 211.075592 29828.0 212.083466 5175.0 217.064011 6415.0 218.072693 98290.0 219.080215 99289.0 220.088257 77070.0 221.059967 48762.0 221.09584 193470.0 222.10347 56222.0 223.075241 71885.0 223.111465 204422.0 224.083023 18134.0 225.090302 54996.0 225.12793 15313.0 226.098785 7883.0 227.10672 29919.0 232.088257 6165.0 233.059311 5428.0 233.066055 5901.0 233.095779 137180.0 233.120041 6582.0 234.067627 39183.0 235.07518 69242.0 235.111618 8430.0 236.082794 140106.0 237.08992 40227.0 238.098465 153226.0 239.106934 21426.0 248.082901 115550.0 249.090637 64516.0 250.099167 56287.0 251.072327 38162.0 251.106277 619855.0 252.113251 7208.0 253.121719 105536.0 263.106232 210735.0 265.085144 7387.0 266.09317 105823.0 279.103455 3684.0 281.116882 3930968.0 455.095123 231874.0 455.160217 85013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116300 PEPMASS=477.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(4-bromo-3,5-dimethylpyrazolyl)methyl]-4-methoxyphenyl}-1-(4-methox yphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)cc1 INCHI=InChI=1S/C23H23BrN2O3/c1-15-23(24)16(2)26(25-15)14-19-13-17(6-12-22(19)29-4)5-11-21(27)18-7-9-20(28-3)10-8-18/h5-13H,14H2,1-4H3/b11-5+ INCHIAUX=XRTHYPKKIFPRKZ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116300 SCANS=13866 63.292561 2518.0 87.950813 2733.0 118.650124 2779.0 136.211212 2570.0 186.453522 2580.0 211.145309 2771.0 311.885681 2786.0 333.218231 2446.0 449.870239 2893.0 477.077881 1244160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116301 PEPMASS=404.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-8-morpholin-4-yl-7-(4-(2-piperidylidene)-4-azabutyl)-1,3,7-trihyd ropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCCC2)n(C)c1=O INCHI=InChI=1S/C19H29N7O3/c1-23-16-15(17(27)24(2)19(23)28)26(18(22-16)25-10-12-29-13-11-25)9-5-8-21-14-6-3-4-7-20-14/h3-13H2,1-2H3,(H,20,21) INCHIAUX=SEAUGKBGGSQBDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116301 SCANS=13867 54.0345 4424.0 55.05471 19815.0 56.049759 42463.0 58.065521 68074.0 67.042007 7115.0 68.049782 36364.0 69.044991 5056.0 70.052818 148733.0 70.065208 21515.0 80.049591 49746.0 81.044823 70209.0 81.057259 20341.0 82.065269 217271.0 83.060478 78512.0 83.07296 18039.0 84.044418 7393.0 84.068176 15034.0 84.08075 23594.0 86.060051 9913.0 88.075523 17372.0 88.981918 3686.0 94.065132 15890.0 95.072632 5376.0 96.044312 7410.0 96.080788 29497.0 97.039177 5223.0 97.075928 367762.0 97.088112 31786.0 98.083763 1327924.0 99.091522 275744.0 107.060066 9340.0 109.075867 1714429.0 110.059952 30951.0 110.096413 5180.0 110.43589 4413.0 111.091469 1293433.0 112.099281 985084.0 112.106323 12296.0 113.070633 5220.0 115.086197 9826.0 119.059967 15456.0 122.071167 9622.0 125.107117 953047.0 127.049919 424964.0 127.086159 8330.0 127.661758 4153.0 130.073349 31799.0 134.070511 5149.0 136.086502 17553.0 137.07074 1212415.0 137.10704 20076.0 139.122726 3160873.0 140.130585 139876.0 141.138336 24358.0 144.089066 325437.0 149.08197 7836.0 152.081848 8004.0 155.081116 46452.0 162.065475 5209.0 164.068298 27122.0 164.081619 60688.0 165.076904 9693.0 165.101654 4975.0 167.080902 78809.0 172.119797 17522.0 177.077042 22717.0 177.113052 23647.0 178.083176 5407.0 179.092224 34596.0 180.099365 8233.0 181.071136 14322.0 182.078278 9444.0 185.338608 4400.0 190.082977 4313.0 192.076736 26633.0 192.112595 55720.0 193.071442 16713.0 193.107849 22431.0 194.093002 301741.0 195.07338 8423.0 205.108536 63359.0 206.077789 7288.0 207.089569 54284.0 208.081741 101867.0 208.097336 55191.0 209.066086 17590.0 209.087585 6897.0 217.107574 5733.0 218.091766 8782.0 219.087296 4815.0 220.080475 44680.0 221.087082 176621.0 221.138748 62812.0 222.098114 108217.0 232.154373 7755.0 234.097763 125252.0 235.105865 114932.0 236.075958 4188.0 236.114899 41231.0 240.085434 17723.0 248.11319 61877.0 248.14946 17110.0 249.134583 91084.0 250.092896 161083.0 250.124069 7284.0 260.113556 5757.0 262.129395 33647.0 263.100861 16253.0 264.108582 242171.0 265.11615 1369083.0 266.123413 9740.0 277.116058 16802.0 278.124023 400637.0 306.154999 2232544.0 316.17514 25030.0 317.170807 21054.0 373.033752 4869.0 404.239349 8669071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116302 PEPMASS=438.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-8-morpholin-4-yl-7-(4-(2-piperidylidene)-4-azabutyl)-1,3,7-trihyd ropurine-2,6-dione CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCNC2=NCCCC2)n(C)c1=O INCHI=InChI=1S/C19H29N7O3/c1-23-16-15(17(27)24(2)19(23)28)26(18(22-16)25-10-12-29-13-11-25)9-5-8-21-14-6-3-4-7-20-14/h3-13H2,1-2H3,(H,20,21) INCHIAUX=SEAUGKBGGSQBDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116302 SCANS=13868 78.957352 2265.0 90.019417 2418.0 93.055801 2266.0 104.317017 3098.0 136.250412 3324.0 257.677338 2521.0 278.342438 2291.0 341.865448 3087.0 347.22525 2627.0 760.772949 2735.0 782.351685 2555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116303 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Corynanthine hydrochloride CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12?,15?,17?,18?,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-QSXOGZCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116303 SCANS=13869 53.618439 4022.0 53.771919 4696.0 56.049931 161458.0 56.052731 7310.0 58.563889 3546.0 65.03933 4167.0 67.054497 9400.0 70.065376 31209.0 79.054352 67248.0 80.049637 90111.0 81.033829 10202.0 81.070107 15564.0 82.065231 32873.0 91.054291 126119.0 92.049637 7919.0 92.37207 4725.0 93.057541 17989.0 93.069801 55614.0 94.065117 163213.0 94.071777 7845.0 95.085648 25469.0 96.04454 27376.0 96.080772 4121.0 99.043663 7293.0 103.05407 127254.0 104.278107 4273.0 105.033813 4386.0 105.069778 137161.0 106.065048 73006.0 107.048973 9954.0 107.072891 15457.0 107.08551 78082.0 108.044594 5687.0 108.08049 37479.0 109.064583 15761.0 110.060242 10291.0 110.096481 26584.0 112.075684 5249.0 115.054161 130010.0 116.049156 6289.0 116.062042 5796.0 117.069763 1042371.0 118.065269 47361.0 118.643646 5005.0 119.049141 20612.0 119.085693 45009.0 120.080803 27144.0 121.065201 15479.0 122.060089 17483.0 122.096397 10724.0 128.049225 27238.0 128.06192 25512.0 129.05899 6052.0 129.069733 40284.0 130.065094 366293.0 131.048782 10155.0 131.072968 32552.0 131.08548 24634.0 132.080688 104957.0 133.064789 36873.0 134.060349 9889.0 134.096344 490114.0 135.080551 48089.0 136.075653 21834.0 136.111969 124976.0 138.0914 70498.0 140.070923 6485.0 143.073029 349886.0 143.084549 18385.0 143.635605 6749.0 144.080734 14888451.0 144.528122 5867.0 145.064651 133115.0 145.087784 8270.0 146.060242 22427.0 146.096237 101224.0 147.080734 8776.0 147.104233 6547.0 148.07608 7371.0 149.059845 9047.0 149.096268 5695.0 150.091187 17388.0 151.075272 36756.0 152.106857 105984.0 154.06543 5444.0 155.059906 61174.0 155.072372 6952.0 156.080643 58343.0 157.088364 25093.0 158.06044 5979.0 158.096176 151174.0 160.075867 37947.0 162.091202 775022.0 163.075836 46999.0 164.1073 17396.0 166.086441 18357.0 166.123245 5797.0 167.072388 19874.0 168.080322 65134.0 169.088531 40860.0 170.096222 51548.0 174.091217 22869.0 177.091476 39257.0 178.08667 31541.0 180.081589 51065.0 180.101593 628602.0 181.08783 21532.0 182.09639 47045.0 184.11377 6267.0 192.101349 107443.0 193.087021 5139.0 194.096466 45340.0 194.117401 181456.0 195.103592 17789.0 196.111481 18741.0 198.112183 16177.0 204.080338 9066.0 205.08902 21347.0 206.095795 39604.0 206.117569 50459.0 207.104279 17255.0 208.111969 86573.0 209.120102 30436.0 210.112045 17908.0 212.12793 2368478.0 217.086807 6774.0 218.09697 44494.0 219.103653 35423.0 220.111786 82094.0 221.119736 40361.0 222.128387 19027.0 224.127853 536779.0 226.143051 23391.0 230.095627 18341.0 231.104248 41880.0 232.111923 57200.0 233.119843 18546.0 234.128159 62741.0 242.096786 4428.0 244.112793 16023.0 245.12027 21268.0 246.127762 76802.0 247.134933 6825.0 248.110825 8260.0 248.142929 110005.0 258.128693 6382.0 260.142731 110543.0 262.121979 25347.0 264.137573 8890.0 266.15387 8045.0 274.122772 18396.0 276.138062 32787.0 277.171844 6593.0 278.153137 18349.0 279.151123 5137.0 279.185089 8302.0 280.133087 28710.0 288.138672 30999.0 292.132477 8821.0 294.147919 57775.0 305.166107 5973.0 306.149017 46906.0 306.182892 5021.0 308.164551 35571.0 312.159393 8072.0 320.163818 38618.0 321.299225 4609.0 323.174561 16881.0 324.159882 7126.0 326.173401 37156.0 337.189209 22619.0 338.174957 89991.0 353.185638 8532.0 354.192352 5744.0 355.200958 11139564.0 356.932526 6855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116304 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Corynanthine hydrochloride CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12?,15?,17?,18?,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-QSXOGZCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116304 SCANS=13870 63.43763 2195.0 93.170052 2664.0 95.752533 2409.0 101.318176 2849.0 104.282448 3809.0 118.655113 2416.0 136.204575 2901.0 154.617233 2120.0 155.689819 2439.0 176.929398 10442.0 177.72876 2218.0 194.940063 3332.0 262.927521 4427.0 353.187103 21705.0 381.823059 3754.0 393.25705 2701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116305 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Corynanthine hydrochloride CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12?,15?,17?,18?,19-/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-QSXOGZCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116305 SCANS=13871 60.539059 2509.0 67.669937 2172.0 69.033882 2745.0 82.39814 3379.0 92.378571 2453.0 108.04248 2728.0 134.494385 2346.0 142.065903 5662.0 148.956589 12961.0 156.081833 26745.0 169.077103 32364.0 178.088074 3392.0 183.092712 10672.0 207.859711 10785.0 216.922729 28620.0 221.109116 5463.0 236.107803 10035.0 256.918396 3121.0 265.137421 4245.0 277.171204 10554.0 284.912018 10991.0 291.153442 8031.0 293.166016 76111.0 303.151154 23990.0 321.16098 41855.0 353.187317 423069.0 370.86972 4237.0 436.328918 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116306 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-(pyrrolidinylmethyl)quinolin-4-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCC1 INCHI=InChI=1S/C16H20N2O/c1-11-6-5-7-13-15(11)17-12(2)14(16(13)19)10-18-8-3-4-9-18/h5-7H,3-4,8-10H2,1-2H3,(H,17,19) INCHIAUX=GEAXUVTVCRXYSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116306 SCANS=13872 61.175999 3609.0 71.922867 4139.0 72.0811 4940738.0 72.239952 4795.0 80.130814 3960.0 80.840988 4957.0 91.054657 7212.0 115.053589 4585.0 116.107048 8611.0 126.102669 4590.0 128.063248 4223.0 131.085831 5291.0 132.080658 53926.0 141.069443 5303.0 143.072708 189468.0 156.080765 18169.0 157.088394 9884.0 157.988998 4600.0 158.096252 889976.0 171.067963 25441.0 185.081909 6179.0 185.438599 31101.0 186.091095 23255462.0 186.748306 32064.0 188.105194 7276.0 208.389725 6641.0 231.14801 7633.0 246.150955 5720.0 257.164276 3613940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116307 PEPMASS=255.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,8-dimethyl-3-(pyrrolidinylmethyl)quinolin-4-ol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCC1 INCHI=InChI=1S/C16H20N2O/c1-11-6-5-7-13-15(11)17-12(2)14(16(13)19)10-18-8-3-4-9-18/h5-7H,3-4,8-10H2,1-2H3,(H,17,19) INCHIAUX=GEAXUVTVCRXYSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116307 SCANS=13873 53.383362 1938.0 78.918663 3116.0 90.952133 2897.0 92.399971 2084.0 100.041969 1996.0 101.654373 2038.0 143.88559 2329.0 150.880066 1962.0 185.084412 38690.0 186.092941 21956.0 217.074448 147450.0 220.702133 2242.0 255.150284 186053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116308 PEPMASS=327.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3-methoxyphenyl)methylene]-2-(phenylamino)-1,3-thiazolin-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N=C2O)ccc1O INCHI=InChI=1S/C17H14N2O3S/c1-22-14-9-11(7-8-13(14)20)10-15-16(21)19-17(23-15)18-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)/b15-10- INCHIAUX=JOIUJUJSHIHBDT-GDNBJRDFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116308 SCANS=13874 51.023338 5410.0 53.03899 15935.0 58.235329 3800.0 65.038963 22867.0 73.949799 4154.0 77.038933 4158.0 81.033661 4665.0 84.959923 5168.0 84.974327 7435.0 91.054031 13928.0 92.04953 234399.0 92.372269 3693.0 93.05732 19749.0 94.064934 6401.0 95.049202 19597.0 98.984123 51108.0 104.049629 5806.0 104.278313 4562.0 105.033852 3913.0 107.049156 28985.0 109.06469 22217.0 110.018044 24602.0 116.153023 3311.0 119.060303 1195768.0 120.04409 24978.0 121.010521 557879.0 121.064636 25026.0 123.043716 8312.0 133.028412 28576.0 135.013779 3366.0 135.043808 12482.0 136.021347 25128.0 137.005432 13540.0 137.059586 263467.0 138.013321 133261.0 138.025543 5386.0 145.039566 48257.0 146.006042 5224.0 147.043686 16355.0 147.055984 3624.0 148.037872 7113.0 148.051697 552178.0 149.005432 1571332.0 149.059418 20718.0 150.013489 29631.0 153.03685 40233.0 160.014771 6359.0 161.022949 8123.0 162.054749 20954.0 163.021072 4605.0 164.016251 35533.0 165.024094 7659.0 166.008148 1540410.0 167.015518 16027.0 174.000854 23401.0 174.991837 5358.0 175.038834 57681.0 175.992264 12542.0 177.00029 1689603.0 179.016037 14372.0 180.024292 6309.0 181.031509 1299494.0 192.01088 28040.0 192.066101 5088.0 193.019608 32786.0 194.002823 48729.0 201.995377 47068.0 203.860916 3545.0 206.027237 16227.0 207.010376 45462.0 208.042404 8385.0 209.026917 45752.0 239.039398 4014.0 240.046158 33502.0 268.041107 15399.0 284.06073 7476.0 295.0513 4327.0 298.975677 3679.0 312.015991 5621.0 312.055542 161243.0 327.07901 4457381.0 347.231415 3937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116309 PEPMASS=325.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3-methoxyphenyl)methylene]-2-(phenylamino)-1,3-thiazolin-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N=C2O)ccc1O INCHI=InChI=1S/C17H14N2O3S/c1-22-14-9-11(7-8-13(14)20)10-15-16(21)19-17(23-15)18-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)/b15-10- INCHIAUX=JOIUJUJSHIHBDT-GDNBJRDFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116309 SCANS=13875 57.975189 40135.0 66.755447 2633.0 82.413429 3308.0 93.479958 2574.0 104.303398 3572.0 108.021713 4886.0 111.257584 2804.0 117.045807 1457810.0 118.049271 15502.0 130.991791 5173.0 136.016525 27397.0 136.23204 3295.0 140.523544 2843.0 147.998993 12095.0 149.897141 3107.0 162.432861 2707.0 162.98587 6168.0 163.993774 449840.0 165.000793 6450.0 172.377426 3209.0 179.017227 623443.0 190.995453 3006.0 191.989899 3494.0 192.992538 3019.0 207.012207 164883.0 275.691528 3258.0 280.982727 29607.0 304.983459 11017.0 310.041595 49984.0 324.973328 35303.0 325.065155 551915.0 588.303223 2732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116310 PEPMASS=349.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3-methoxyphenyl)methylene]-2-(phenylamino)-1,3-thiazolin-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3ccccc3)N=C2O)ccc1O INCHI=InChI=1S/C17H14N2O3S/c1-22-14-9-11(7-8-13(14)20)10-15-16(21)19-17(23-15)18-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)/b15-10- INCHIAUX=JOIUJUJSHIHBDT-GDNBJRDFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116310 SCANS=13876 59.759369 2470.0 64.187286 2188.0 69.965553 2102.0 70.878052 1981.0 82.396156 2539.0 104.280243 3554.0 349.060913 792553.0 367.070892 2655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116311 PEPMASS=258.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2-methylpropoxy)-2,3,4,9-tetrahydro-4aH-carbazol-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O INCHI=InChI=1S/C16H19NO2/c1-10(2)9-19-11-6-7-14-13(8-11)12-4-3-5-15(18)16(12)17-14/h6-8,10,17H,3-5,9H2,1-2H3 INCHIAUX=HECYQAMBHBDMRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116311 SCANS=13877 51.151772 2799.0 55.018421 14539.0 57.070339 16247.0 69.033943 15669.0 104.932457 2765.0 118.653343 3909.0 129.069656 11803.0 132.080811 5755.0 133.052292 55290.0 133.06308 4896.0 134.060287 15466.0 146.060104 410998.0 146.095886 6595.0 147.067596 27976.0 148.075806 5707.0 154.065491 2764.0 156.080734 44353.0 157.961853 3453.0 159.067963 28212.0 160.075745 222419.0 167.073074 16337.0 172.076294 11001.0 172.678543 2801.0 173.083557 122698.0 174.091431 160489.0 183.068069 21514.0 184.075714 264277.0 185.083633 5588.0 200.070419 61433.0 201.078522 114872.0 202.086304 1500509.0 257.076294 3047.0 258.148834 2335635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116312 PEPMASS=260.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-phenylperhydropyrrolizinecarboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CC(c2ccccc2)N2CCCC12 INCHI=InChI=1S/C16H21NO2/c1-2-19-16(18)13-11-15(12-7-4-3-5-8-12)17-10-6-9-14(13)17/h3-5,7-8,13-15H,2,6,9-11H2,1H3 INCHIAUX=XJCLMIPLNVXPDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116312 SCANS=13878 56.050011 172843.0 67.054497 46284.0 68.049843 937838.0 70.065514 114381688.0 72.99662 35678.0 79.054253 136575.0 80.04998 283598.0 81.070091 205139.0 82.065422 400672.0 82.802834 48472.0 83.07312 58609.0 84.080719 281359.0 86.060478 265713.0 91.054314 2964373.0 95.073013 70484.0 96.080833 535209.0 98.060066 47306.0 103.054558 324525.0 105.069801 328817.0 107.049057 43483.0 108.080803 260331.0 109.06485 55625.0 110.060127 63622.0 115.054443 380922.0 117.069817 12626458.0 121.064728 384649.0 122.060013 478754.0 123.067787 1632571.0 128.061584 278882.0 129.069748 1276494.0 131.049072 455133.0 131.085999 133467.0 133.064819 42454.0 136.075912 190180.0 141.069809 1584991.0 141.081589 74484.0 143.073257 96442.0 143.085434 551929.0 145.064697 4147694.0 149.096115 194338.0 153.070312 74638.0 154.06514 102918.0 154.078033 175487.0 155.060852 145168.0 156.080353 49730.0 157.101151 81914.0 158.096252 552734.0 160.516647 35266.0 163.075226 921347.0 167.085602 182656.0 168.080399 449506.0 169.101044 621349.0 170.096527 79459.0 171.079681 44997.0 178.076996 58315.0 179.085846 342412.0 182.117538 55337.0 184.112152 251060.0 185.119904 148087.0 186.091171 387193.0 186.127518 6912238.0 191.10643 4088196.0 194.096146 182097.0 196.111893 4169074.0 197.095703 221728.0 214.122482 9682707.0 230.119522 36191.0 232.133133 1301615.0 260.164185 81861096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116313 PEPMASS=491.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(5-bromo(8-quinolyl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3ccc(Br)c4cccnc34)cc2)c1 INCHI=InChI=1S/C25H19BrN2O4/c1-31-18-12-17(13-19(14-18)32-2)24(29)15-5-7-16(8-6-15)25(30)28-22-10-9-21(26)20-4-3-11-27-23(20)22/h3-14H,1-2H3,(H,28,30) INCHIAUX=USHLRCFXLWPGPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116313 SCANS=13879 53.038971 2988.0 62.936798 3786.0 65.038918 7717.0 73.624687 3288.0 84.757027 3343.0 91.048302 5357.0 91.054283 101337.0 94.579353 3627.0 103.017906 5385.0 103.054527 28394.0 109.064651 4747.0 115.054077 3708.0 118.712738 3808.0 121.028389 64447.0 127.053864 22246.0 128.049667 6344.0 128.061661 16193.0 129.069656 14015.0 131.049149 3906.0 139.053848 7760.0 141.069458 17742.0 142.077621 8168.0 145.064407 21989.0 151.038818 41520.0 152.06189 179868.0 152.780731 4360.0 153.069656 363531.0 154.077087 16811.0 155.048599 70721.0 155.060608 9348.0 155.085236 13909.0 161.059433 3493.0 165.054413 61783.0 165.069519 38072.0 166.076706 3579.0 168.056564 50032.0 169.064621 83600.0 170.072052 47902.0 171.043976 12535.0 180.05661 30358.0 181.064453 159313.0 182.072495 37806.0 183.043884 373861.0 183.080841 24667.0 185.057938 5161.0 185.095749 12758.0 189.053299 4637.0 194.035721 6645.0 195.04306 12911.0 195.080154 20638.0 196.052277 24387.0 197.059509 254469.0 198.067169 266970.0 201.053741 7050.0 208.05159 17353.0 209.059525 40162.0 210.067337 17837.0 211.038727 1130865.0 212.045288 6633.0 212.082092 5363.0 213.054413 69937.0 213.090225 23589.0 221.954483 66002.0 223.074783 7588.0 225.05426 172641.0 226.062119 729621.0 227.069809 70753.0 228.041321 28218.0 230.057007 223442.0 237.065262 95827.0 239.032898 29510.0 241.085464 222467.0 242.056885 581139.0 245.080078 36907.0 254.057709 33691.0 256.07196 5512.0 258.052307 53004.0 269.080383 3072981.0 272.066376 5719.0 273.040466 3242.0 273.075928 14912.0 399.011902 45193.0 413.997589 5301.0 415.00705 40404.0 429.022247 24958.0 443.001282 100034.0 473.048706 251292.0 491.059204 405252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116314 PEPMASS=489.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(5-bromo(8-quinolyl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3ccc(Br)c4cccnc34)cc2)c1 INCHI=InChI=1S/C25H19BrN2O4/c1-31-18-12-17(13-19(14-18)32-2)24(29)15-5-7-16(8-6-15)25(30)28-22-10-9-21(26)20-4-3-11-27-23(20)22/h3-14H,1-2H3,(H,28,30) INCHIAUX=USHLRCFXLWPGPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116314 SCANS=13880 78.918716 904957.0 80.411713 2914.0 84.803719 2786.0 107.01384 13687.0 108.021843 14829.0 120.961906 33915.0 123.008881 13441.0 125.024246 31591.0 135.008743 71459.0 139.055054 4619.0 143.050217 18485.0 145.02948 5614.0 146.961319 5126.0 148.95668 213401.0 149.929718 2902.0 154.931198 2996.0 155.050064 17313.0 159.044769 5161.0 167.050232 23685.0 168.061005 3645.0 169.027756 3929.0 169.041748 6042.0 170.036911 4064.0 171.044922 44266.0 174.955093 5171.0 179.447601 3156.0 181.31076 2886.0 182.037216 27317.0 183.0448 67716.0 185.472748 3053.0 186.032761 3952.0 187.037766 32840.0 197.024216 19424.0 198.032211 5909.0 199.039932 5887.0 205.677734 3062.0 210.032593 18092.0 211.019531 6225.0 211.039825 155450.0 213.019806 14653.0 214.027725 16322.0 215.035294 13240.0 216.944153 26794.0 221.95575 6568.0 225.056335 16937.0 226.027161 4513.0 227.036728 5488.0 241.086655 28648.0 242.023117 3318.0 246.951523 17124.0 266.985168 3783.0 284.895966 4483.0 284.931519 88138.0 322.134247 3251.0 352.917786 28509.0 367.384766 3643.0 379.069336 4660.0 428.974426 3782.0 429.99411 5646.0 445.020325 29343.0 447.13269 3268.0 457.990295 39292.0 458.998993 363299.0 468.97998 5489.0 473.01413 51434.0 474.024811 5347.0 489.046112 1739234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116315 PEPMASS=513.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(5-bromo(8-quinolyl))carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3ccc(Br)c4cccnc34)cc2)c1 INCHI=InChI=1S/C25H19BrN2O4/c1-31-18-12-17(13-19(14-18)32-2)24(29)15-5-7-16(8-6-15)25(30)28-22-10-9-21(26)20-4-3-11-27-23(20)22/h3-14H,1-2H3,(H,28,30) INCHIAUX=USHLRCFXLWPGPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116315 SCANS=13881 53.228222 2356.0 56.58532 2296.0 61.451279 2509.0 64.095009 2854.0 67.525963 2362.0 67.610184 2499.0 69.697701 2314.0 76.426849 2410.0 89.284348 2533.0 145.792313 3087.0 148.67836 2620.0 513.042969 37548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116316 PEPMASS=298.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-amino-2-[(2-methylnaphthyl)methylthio]pyrimidin-4-ol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2ccccc2c1CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C16H15N3OS/c1-10-6-7-11-4-2-3-5-12(11)13(10)9-21-16-18-14(17)8-15(20)19-16/h2-8H,9H2,1H3,(H3,17,18,19,20) INCHIAUX=NDBITLCPDQXODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116316 SCANS=13882 52.31179 2880.0 53.03899 11672.0 54.668991 2665.0 57.584991 2999.0 59.945839 2540.0 68.013351 18128.0 77.016998 23713.0 78.327309 2911.0 84.366676 3051.0 85.039749 69240.0 92.396088 3429.0 97.039452 17045.0 102.000557 3639.0 103.05394 14937.0 105.033409 5899.0 115.054077 73123.0 125.149673 2928.0 126.995667 42313.0 128.062073 20960.0 129.069824 79363.0 133.359924 2845.0 135.658386 2838.0 136.236588 3487.0 138.995972 5868.0 144.022507 389736.0 145.064606 4606.0 152.061035 5127.0 153.069733 233339.0 154.077591 107794.0 154.584915 4265.0 155.085358 5507133.0 155.587387 5035.0 156.022476 46240.0 289.459564 2865.0 298.100281 255908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116317 PEPMASS=296.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-amino-2-[(2-methylnaphthyl)methylthio]pyrimidin-4-ol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2ccccc2c1CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C16H15N3OS/c1-10-6-7-11-4-2-3-5-12(11)13(10)9-21-16-18-14(17)8-15(20)19-16/h2-8H,9H2,1H3,(H3,17,18,19,20) INCHIAUX=NDBITLCPDQXODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116317 SCANS=13883 50.64481 2048.0 57.97517 235009.0 63.435558 2085.0 65.998077 69894.0 75.001846 3079.0 85.653648 2131.0 92.403473 2940.0 104.319191 2350.0 106.577408 2212.0 110.035713 15005.0 136.253326 2569.0 141.000031 11061.0 142.008026 390558.0 170.27504 2316.0 296.086609 40576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116318 PEPMASS=320.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-amino-2-[(2-methylnaphthyl)methylthio]pyrimidin-4-ol CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2ccccc2c1CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C16H15N3OS/c1-10-6-7-11-4-2-3-5-12(11)13(10)9-21-16-18-14(17)8-15(20)19-16/h2-8H,9H2,1H3,(H3,17,18,19,20) INCHIAUX=NDBITLCPDQXODL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116318 SCANS=13884 53.861622 1964.0 55.939831 2057.0 94.311363 2163.0 118.66124 2232.0 120.789268 2157.0 126.532677 2532.0 127.147972 2196.0 129.070145 3132.0 153.069489 4217.0 155.085419 308904.0 161.059586 3420.0 166.004501 48418.0 261.10025 3571.0 320.082642 339508.0 320.125122 20904.0 341.427551 2586.0 361.109283 3817.0 450.023529 2241.0 623.912231 2829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116319 PEPMASS=421.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yloxy)dodeca-6,10-dien- 3-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CCC(=O)C(C)(C)O INCHI=InChI=1S/C24H30O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+ INCHIAUX=AEFSLEXCTRWIIO-ZCSZAFQUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116319 SCANS=13885 60.76305 2584.0 66.744324 2701.0 69.601936 2363.0 73.958214 2901.0 76.239342 2488.0 77.710167 2443.0 80.948013 14329.0 90.976753 4210.0 92.380043 2680.0 96.478256 2512.0 124.049461 33361.0 135.043945 5081.0 185.020889 54704.0 216.923386 5304.0 226.952789 3821.0 259.166321 70426.0 359.351837 3351.0 421.197937 1372633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116320 PEPMASS=399.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yloxy)dodeca-6,10-dien- 3-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CCC(=O)C(C)(C)O INCHI=InChI=1S/C24H30O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+ INCHIAUX=AEFSLEXCTRWIIO-ZCSZAFQUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116320 SCANS=13886 53.039082 6191.0 55.018471 3167.0 55.054668 17205.0 57.070301 4994.0 58.222401 2661.0 59.049629 48491.0 64.977814 5485.0 65.038834 4068.0 66.811958 2788.0 67.054543 37909.0 69.033768 13465.0 69.070213 24333.0 71.049316 17600.0 79.054588 52278.0 81.070137 179269.0 82.403397 3592.0 83.049294 4919.0 83.085632 6692.0 85.064827 12156.0 91.054337 126790.0 92.383713 3186.0 93.06356 3715.0 93.070053 109536.0 95.049347 3883.0 95.085587 57631.0 95.119301 2814.0 97.064667 14304.0 97.100471 4018.0 99.08036 5273.0 103.710503 3065.0 105.069839 92556.0 107.049011 153594.0 107.085472 108071.0 109.064758 18111.0 109.101082 82765.0 111.080421 4254.0 115.053619 2496.0 117.069527 11894.0 118.664879 3263.0 119.04911 148020.0 119.085419 56043.0 120.225502 2877.0 121.101189 38248.0 123.080406 12197.0 123.116592 28268.0 125.096001 43442.0 126.421852 2664.0 127.111801 25550.0 130.077393 4944.0 131.085419 20467.0 133.101181 71625.0 135.043823 17903.0 135.116577 76294.0 141.09082 21719.0 143.085876 3281.0 143.106766 33444.0 144.093506 3125.0 145.10112 63763.0 147.043549 21615.0 147.116592 17278.0 149.132263 27921.0 151.111267 35557.0 159.116562 26907.0 161.132446 49047.0 162.720474 3354.0 163.038803 1530668.0 169.122482 13851.0 169.745621 3531.0 173.132248 6881.0 175.038788 100665.0 175.148575 9826.0 179.142563 12163.0 191.179092 11176.0 201.163605 32596.0 219.174393 35986.0 237.185669 3065.0 294.822144 2699.0 381.204498 5555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116321 PEPMASS=443.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yloxy)dodeca-6,10-dien- 3-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CCC(=O)C(C)(C)O INCHI=InChI=1S/C24H30O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+ INCHIAUX=AEFSLEXCTRWIIO-ZCSZAFQUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116321 SCANS=13887 66.597771 1985.0 66.751717 2272.0 73.962502 2935.0 102.956863 43395.0 112.985512 13229.0 118.670647 3106.0 130.991928 3180.0 145.312469 2374.0 161.023544 3771.0 170.944168 4518.0 180.989166 3175.0 238.930954 18765.0 242.986023 9954.0 254.408463 2290.0 266.988037 4643.0 280.917877 2480.0 295.502808 2409.0 304.980682 3080.0 306.920166 2987.0 328.732513 2513.0 402.985138 3401.0 442.975739 27578.0 579.766968 2602.0 651.699158 2472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116322 PEPMASS=433.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6E,10E)-2-hydroxy-2,6,10-trimethyl-12-(2-oxochromen-7-yloxy)dodeca-6,10-dien- 3-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CCC(=O)C(C)(C)O INCHI=InChI=1S/C24H30O5/c1-17(8-12-22(25)24(3,4)27)6-5-7-18(2)14-15-28-20-11-9-19-10-13-23(26)29-21(19)16-20/h6,9-11,13-14,16,27H,5,7-8,12,15H2,1-4H3/b17-6+,18-14+ INCHIAUX=AEFSLEXCTRWIIO-ZCSZAFQUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116322 SCANS=13888 58.727409 2092.0 64.978767 1984.0 73.514061 2220.0 266.987213 3355.0 328.857849 2729.0 374.133636 2738.0 432.985138 12180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116323 PEPMASS=483.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=c2nc(Cl)nc(N3CC4CC(C3)c3cccc(=O)n3C4)[nH]2)cc1OC INCHI=InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29) INCHIAUX=DRVRFMGQMHIZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116323 SCANS=13889 51.023418 5416.0 53.039249 6538.0 55.01844 8667.0 57.034019 10713.0 57.045269 4842.0 65.039017 11084.0 66.046791 19770.0 67.054779 5664.0 71.060638 9660.0 76.665642 5082.0 77.039268 21514.0 78.046623 18182.0 79.054466 563230.0 81.033661 7828.0 82.039963 24290.0 90.046349 8853.0 91.054283 200669.0 92.061974 22678.0 93.070038 34209.0 94.041183 21788.0 95.049171 26444.0 96.056061 6149.0 102.046127 8380.0 103.054108 475231.0 104.061951 74540.0 104.269417 5146.0 105.069817 1463756.0 107.048973 244982.0 107.085587 46036.0 108.056908 29025.0 109.064774 50879.0 115.053993 40305.0 117.057457 63679.0 117.068527 31981.0 118.016121 18122.0 118.041168 264725.0 119.049156 161837.0 120.056862 224868.0 120.066597 5293.0 121.064651 322878.0 121.0746 11168.0 122.035927 7564.0 122.072472 121103.0 123.044479 5742.0 123.080437 59999.0 124.052208 5572.0 130.065628 5699.0 131.049133 89576.0 131.072098 5710.0 132.046265 7128.0 132.05658 48972.0 132.080658 86515.0 133.064758 1130442.0 134.072525 830577.0 135.04393 657711.0 135.080322 513052.0 135.089432 8822.0 136.075729 9619.0 136.192764 5426.0 137.059692 42695.0 137.096069 41033.0 138.067017 5503.0 142.065002 46710.0 143.011993 49070.0 143.072922 20024.0 145.052155 15757.0 145.064438 7097.0 146.059723 52486.0 146.07251 37481.0 147.043762 6366.0 147.067307 6732.0 147.080002 6582.0 148.051697 105350.0 148.074814 5229.0 149.059616 124180.0 150.06749 5155518.0 151.075241 61281.0 158.059708 10952.0 159.067886 10781.0 160.075577 926513.0 161.082764 6491.0 162.066895 19716.0 162.091354 10691.0 163.075089 18149.0 163.099136 5496.0 164.082748 7912.0 165.090958 9805058.0 165.641388 6404.0 169.126297 5427.0 172.037964 83635.0 172.075012 59508.0 173.083267 7288.0 174.053925 32219.0 174.091248 68833.0 175.085327 6674.0 176.069962 11256.0 177.090851 101885.0 184.038193 28710.0 185.070145 6781.0 186.054016 81245.0 186.074173 9425.0 187.085876 10183.0 188.092606 8392.0 190.086365 16657.0 191.117172 11230.0 194.117523 59424.0 194.489838 5137.0 198.053452 5064.0 199.052124 22407.0 204.088806 10321.0 211.062927 7977.0 212.081268 5858.0 214.097626 5946.0 216.112839 289245.0 219.112457 30653.0 230.091995 6607.0 230.128967 44734.0 232.107666 6846.0 241.107559 50741.0 258.098816 5467.0 270.098541 65961.0 272.112976 4811.0 282.134033 7802.0 283.12973 154262.0 284.113647 17477.0 286.129913 22718.0 297.145813 32043.0 300.145325 10444.0 303.095642 6297.0 306.075592 6366.0 310.12735 6924.0 317.109802 6062.0 319.105469 113160.0 324.144653 22933.0 331.106934 33208.0 336.120453 44371.0 338.159943 22244.0 349.116364 7036.0 403.186554 26155.0 405.192261 8769.0 417.164612 7965.0 431.18161 88427.0 447.213196 221686.0 468.169617 7245.0 483.189911 9096893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116324 PEPMASS=505.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(6-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-chloro-1,3,5-triazin-2-yl)-7,11- diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=c2nc(Cl)nc(N3CC4CC(C3)c3cccc(=O)n3C4)[nH]2)cc1OC INCHI=InChI=1S/C24H27ClN6O3/c1-33-19-7-6-15(11-20(19)34-2)8-9-26-23-27-22(25)28-24(29-23)30-12-16-10-17(14-30)18-4-3-5-21(32)31(18)13-16/h3-7,11,16-17H,8-10,12-14H2,1-2H3,(H,26,27,28,29) INCHIAUX=DRVRFMGQMHIZLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116324 SCANS=13890 50.256279 2963.0 58.235958 3548.0 61.1259 3308.0 65.737762 3075.0 69.690689 3046.0 73.942673 3518.0 79.054382 3885.0 87.733727 3161.0 91.11087 3703.0 92.862267 3867.0 101.37545 4032.0 103.92807 3290.0 104.269493 3718.0 105.069557 18036.0 133.064484 7234.0 134.072098 13817.0 135.080353 6299.0 136.195572 3986.0 150.067368 83522.0 165.090942 217704.0 168.040833 7490.0 169.046265 3662.0 213.099243 4793.0 238.094757 34528.0 290.097961 6323.0 305.111633 18294.0 318.118591 21233.0 341.089355 4008.0 353.088684 4354.0 386.085175 21552.0 409.919922 4022.0 444.670746 4025.0 469.194305 45282.0 475.121582 12258.0 490.14682 24842.0 505.171936 7297133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116325 PEPMASS=243.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Allyloxypsoralen CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1cc(=O)oc2cc3occc3cc12 INCHI=InChI=1S/C14H10O4/c1-2-4-16-12-8-14(15)18-13-7-11-9(3-5-17-11)6-10(12)13/h2-3,5-8H,1,4H2 INCHIAUX=XQXYRKDJWKCBNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116325 SCANS=13891 53.713509 2776.0 60.534401 2978.0 66.046837 25137.0 69.177193 3350.0 70.996078 3331.0 79.054817 4752.0 81.033813 4652.0 82.393723 3755.0 89.039032 15903.0 90.046494 39428.0 91.054443 20239.0 92.026443 3309.0 94.041054 6132.0 95.01284 6116.0 102.046623 3560.0 104.281113 5190.0 105.032944 3945.0 107.049187 20076.0 115.054413 6630.0 118.041344 258033.0 119.049339 3256.0 121.02832 4752.0 128.062134 18357.0 129.070053 7047.0 130.089722 3701.0 131.049591 16439.0 131.085373 24212.0 133.028 4081.0 141.070251 28344.0 144.057205 6483.0 145.028214 32073.0 146.03627 205187.0 147.044235 4598.0 149.023605 25942.0 156.020767 26043.0 159.044495 16401.0 159.080795 26618.0 162.031143 5579.0 169.064636 11434.0 173.022583 22763.0 174.031189 1961135.0 178.025909 156324.0 187.039108 20128.0 187.075699 20112.0 188.537689 3700.0 192.322327 4147.0 197.059708 13348.0 201.018234 57915.0 201.054169 7458.0 202.026031 7902227.0 215.034286 57365.0 215.070053 181609.0 215.093567 6588.0 228.04007 4132.0 243.065094 2421315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116326 PEPMASS=242.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Allyloxypsoralen CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1cc(=O)oc2cc3occc3cc12 INCHI=InChI=1S/C14H10O4/c1-2-4-16-12-8-14(15)18-13-7-11-9(3-5-17-11)6-10(12)13/h2-3,5-8H,1,4H2 INCHIAUX=XQXYRKDJWKCBNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116326 SCANS=13892 66.741707 3890.0 73.952026 3574.0 82.397949 3462.0 94.12236 2312.0 108.020622 3409.0 129.069794 10966.0 135.007614 3277.0 136.212906 3340.0 145.015594 3864.0 145.028503 115000.0 157.064713 11330.0 158.072235 3365.0 168.056992 13326.0 169.064255 11566.0 171.044495 17867.0 173.023392 108039.0 174.031204 3123.0 185.059601 18960.0 186.031372 3516.0 186.064819 11606.0 187.039215 33061.0 196.051498 4880.0 197.059509 13043.0 199.038986 23743.0 200.046616 8943.0 201.018204 248666.0 202.02594 10535.0 213.054871 49504.0 214.062317 77158.0 215.033142 5517.0 224.046371 21392.0 225.05455 15842.0 227.033844 62585.0 241.049728 21594.0 242.056671 101099.0 242.284241 13176.0 305.265717 2592.0 355.127563 2422.0 443.864258 2630.0 468.153778 2919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116327 PEPMASS=241.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Allyloxypsoralen CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1cc(=O)oc2cc3occc3cc12 INCHI=InChI=1S/C14H10O4/c1-2-4-16-12-8-14(15)18-13-7-11-9(3-5-17-11)6-10(12)13/h2-3,5-8H,1,4H2 INCHIAUX=XQXYRKDJWKCBNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116327 SCANS=13893 60.543419 2377.0 61.539299 2203.0 70.261177 2311.0 71.967339 2198.0 77.319382 2521.0 100.568581 2011.0 104.954109 5511.0 141.070908 12638.0 143.050613 4099.0 154.042725 12032.0 154.992798 13547.0 157.066101 43370.0 167.050629 9931.0 169.06633 23233.0 170.037415 5527.0 182.038315 4473.0 182.896759 4094.0 183.046082 3100.0 184.054565 3214.0 185.060959 34232.0 192.989471 3069.0 195.047012 2932.0 196.052582 3383.0 196.984467 3822.0 197.061432 2702.0 197.155807 2850.0 198.032761 40673.0 203.07225 3879.0 211.040787 17058.0 212.048599 3131.0 213.055908 59145.0 220.669235 2804.0 220.984741 26645.0 226.026855 5612.0 240.043869 9313.0 241.051056 992108.0 374.911804 2652.0 379.595306 2405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116328 PEPMASS=340.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(1-methylbenzimidazol-6-yl)amino]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C19H21N3O3/c1-22-12-21-15-6-5-14(11-16(15)22)20-9-8-17(23)13-4-7-18(24-2)19(10-13)25-3/h4-7,10-12,20H,8-9H2,1-3H3 INCHIAUX=NZBSTUHQMLRGEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116328 SCANS=13894 80.689903 3655.0 92.049606 63303.0 107.060852 5021.0 118.093384 4614.0 119.060127 49983.0 120.069099 4829.0 124.05175 22216.0 131.060089 149321.0 132.068085 914616.0 133.065002 10575.0 133.075836 212247.0 136.1931 6975.0 145.06337 44145.0 145.07431 4808.0 146.071075 171918.0 146.08252 5845.0 147.078964 446475.0 148.051468 5426.0 148.086563 92863.0 151.039108 22693.0 152.81665 5025.0 157.952881 3954.0 158.070755 104633.0 159.079086 412163.0 159.562668 8424.0 160.086777 15929531.0 160.613983 12293.0 161.094025 56243.0 164.057632 158777.0 165.054184 15389.0 166.062088 110014.0 172.086517 41002.0 173.094574 55088.0 174.102371 212936.0 193.08374 38490.0 282.12326 133743.0 294.123657 40647.0 295.130524 23095.0 296.138794 567002.0 306.123291 29317.0 307.13031 33695.0 308.138031 23980.0 322.114319 9148.0 324.133545 2840751.0 325.141357 75783.0 340.164948 9309570.0 341.794861 6022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116329 PEPMASS=362.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(1-methylbenzimidazol-6-yl)amino]propan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc3ncn(C)c3c2)cc1OC INCHI=InChI=1S/C19H21N3O3/c1-22-12-21-15-6-5-14(11-16(15)22)20-9-8-17(23)13-4-7-18(24-2)19(10-13)25-3/h4-7,10-12,20H,8-9H2,1-3H3 INCHIAUX=NZBSTUHQMLRGEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116329 SCANS=13895 64.078537 2665.0 126.421997 2466.0 182.069077 5723.0 212.849197 2268.0 222.84523 2397.0 338.910004 4445.0 362.147003 447097.0 371.620087 2587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116330 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trimethoxyflavanone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)C(=O)CC(c1ccc(OC)c(OC)c1)O2 INCHI=InChI=1S/C18H18O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-9,17H,10H2,1-3H3 INCHIAUX=KYRMOZFTJMQBFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116330 SCANS=13896 53.002911 3819.0 53.039261 5704.0 55.01844 4092.0 55.026409 3122.0 56.17667 3063.0 62.383759 2867.0 65.03907 41004.0 67.054787 22288.0 68.997498 11087.0 79.021606 5528.0 79.054581 57064.0 79.058723 3497.0 91.054482 66073.0 91.925697 3127.0 92.062309 13395.0 93.07016 7259.0 95.049316 526929.0 96.3302 2921.0 102.046944 5742.0 103.05426 92065.0 105.033638 31251.0 105.069969 92315.0 106.042137 3258.0 107.049026 22678.0 108.020897 37367.0 108.057121 4035.0 109.064987 5703.0 110.036324 143226.0 113.587769 2750.0 115.054459 5352.0 118.041283 23165.0 119.04924 90591.0 120.057053 65106.0 121.02832 3437.0 121.064758 61992.0 123.04409 326868.0 124.052116 7538.0 125.059647 13220.0 130.041611 5538.0 131.04921 13457.0 132.05719 142926.0 133.028488 64501.0 133.064911 82764.0 134.036621 19831.0 135.080353 15190.0 137.059753 6017.0 139.075363 19995.0 141.054672 57644.0 146.036438 20961.0 147.044022 70902.0 148.051941 402613.0 149.059967 38560.0 150.066971 14607.0 151.039078 1426617.0 151.075333 61347.0 157.942169 3554.0 159.044357 4597.0 160.052017 106662.0 161.059998 28111.0 162.031509 39278.0 163.07547 1022981.0 165.019211 3861.0 165.055557 6354.0 165.091217 22737.0 168.042923 4392.0 169.050034 31021.0 175.039703 3103.0 176.046997 126388.0 177.054718 301238.0 191.070374 1350474.0 195.080658 20433.0 196.088455 5546.0 197.05986 5348.0 211.075699 30243.0 213.09024 3147.0 214.098022 3961.0 215.07106 3136.0 221.904526 3003.0 223.075317 22014.0 224.082672 4033.0 225.054047 6492.0 225.091675 5126.0 235.075668 11955.0 238.098709 33652.0 239.070679 29912.0 240.077301 12275.0 251.070633 19841.0 253.0858 5220.0 254.094223 18367.0 255.101501 83890.0 257.080261 15606.0 265.085449 5056.0 266.093781 17330.0 267.065796 5839.0 268.074402 3651.0 269.083923 5590.0 269.11731 24135.0 273.112427 14475.0 273.92688 5651.0 281.081238 11411.0 282.088959 6268.0 283.096161 61946.0 284.103485 3947.0 285.074677 4197.0 287.128265 37225.0 297.111511 64878.0 300.100616 5333.0 315.122406 1830199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116331 PEPMASS=314.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trimethoxyflavanone CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)C(=O)CC(c1ccc(OC)c(OC)c1)O2 INCHI=InChI=1S/C18H18O5/c1-20-12-5-7-15-13(9-12)14(19)10-17(23-15)11-4-6-16(21-2)18(8-11)22-3/h4-9,17H,10H2,1-3H3 INCHIAUX=KYRMOZFTJMQBFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116331 SCANS=13897 53.039131 5158.0 55.018539 3728.0 57.19714 2107.0 58.752972 2381.0 70.506798 2465.0 79.018204 12544.0 84.959953 3656.0 88.808563 2321.0 91.054497 31204.0 93.033661 5327.0 93.07003 63425.0 95.049347 9832.0 103.054077 36170.0 107.01284 34912.0 107.0495 9992.0 108.057083 4443.0 118.625931 3026.0 120.259781 2319.0 121.064819 96667.0 122.036369 43152.0 123.044189 14085.0 135.044113 10620.0 138.06749 28308.0 138.446075 2532.0 149.05986 331608.0 151.03862 12248.0 151.075485 437172.0 153.018417 13679.0 163.075851 3908.0 164.083328 862621.0 168.04184 136626.0 176.0466 3052.0 177.055267 26113.0 191.069977 2790.0 210.067795 4469.0 218.870773 3713.0 250.062515 9961.0 252.98053 3251.0 253.084946 9836.0 265.085907 42542.0 267.063721 3585.0 268.074432 3135.0 269.081329 10591.0 271.096252 6074.0 273.007935 5967.0 281.081238 27807.0 283.0961 36407.0 296.104034 103049.0 297.075317 30969.0 297.111908 18811.0 298.081238 14222.0 299.089813 14746.0 308.902649 3154.0 313.10672 138720.0 314.114136 154682.0 314.155396 5490.0 314.32077 3753.0 315.121185 11414.0 404.597076 2766.0 510.699921 3095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116332 PEPMASS=400.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=64-86-8 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116332 SCANS=13898 55.01823 6081.0 56.049938 43266.0 59.04921 7131.0 60.04488 97131.0 65.038742 5937.0 68.04969 10585.0 70.0289 34438.0 71.049316 8340.0 72.044731 5069.0 75.044312 42122.0 80.049507 8775.0 82.394447 6055.0 84.04467 39977.0 85.028397 27474.0 86.059898 31325.0 87.044029 6995.0 91.054497 42924.0 91.059547 6539.0 95.048721 7340.0 98.059982 7150.0 103.053963 12004.0 104.285187 7341.0 105.069183 8191.0 107.049103 6392.0 108.044121 6375.0 109.064537 10940.0 110.036293 7294.0 110.059723 6583.0 111.043877 10369.0 115.053596 8493.0 117.069458 11450.0 119.04911 50408.0 121.064537 18960.0 122.036057 7442.0 122.059677 8255.0 122.070717 4951.0 123.043533 29620.0 125.059433 28541.0 130.064758 27949.0 131.048416 28619.0 132.056564 6153.0 133.051682 96218.0 133.063675 22279.0 135.042892 6946.0 136.051514 9280.0 136.075394 9390.0 137.059555 239040.0 138.055191 10110.0 138.066956 22226.0 139.053101 6231.0 145.064514 73659.0 146.059448 23361.0 146.07225 7632.0 147.043732 29053.0 147.066956 25436.0 147.079498 17943.0 148.051651 39213.0 148.075241 41050.0 149.059097 11301.0 150.054871 93745.0 150.067322 14228.0 151.039139 6911.0 151.07486 56662.0 152.071152 84485.0 153.069016 10185.0 157.06488 5447.0 158.059326 11762.0 158.072113 8815.0 159.043549 8817.0 159.066895 8568.0 159.080368 10273.0 160.051483 27276.0 160.075623 74963.0 161.05928 32890.0 162.053543 10950.0 162.067825 8264.0 163.074387 26374.0 164.069366 26278.0 165.053436 11419.0 165.079803 99462.0 166.062988 35985.0 167.069519 31599.0 167.085052 40571.0 168.077301 5585.0 171.080322 10102.0 173.060455 39373.0 174.067886 18549.0 174.090973 21586.0 175.039246 6216.0 175.061447 31345.0 175.075287 32851.0 176.069183 137295.0 176.083466 56628.0 177.054703 62307.0 177.069916 16286.0 177.091263 8510.0 178.062164 8633.0 178.077377 29005.0 179.07077 67780.0 179.084305 58351.0 180.05481 6283.0 180.077866 9023.0 181.064453 61354.0 181.085068 263483.0 181.101654 13609.0 181.123627 5992.0 182.072617 40389.0 183.043381 6071.0 183.080978 44144.0 185.059174 10677.0 185.096329 8279.0 187.075043 11314.0 188.067261 63340.0 188.083755 32131.0 189.053589 11869.0 189.071182 19066.0 189.089645 6414.0 190.061859 20819.0 190.084488 34146.0 191.069382 61227.0 191.085632 24957.0 192.063965 31863.0 192.094208 11622.0 193.067825 23124.0 194.072083 40227.0 194.094559 20648.0 195.046082 7331.0 195.061951 7072.0 195.080475 171350.0 196.088882 61451.0 197.060867 42547.0 197.096985 37070.0 198.068115 36859.0 199.075775 62232.0 201.054077 8091.0 201.075821 6806.0 202.06369 6351.0 202.085464 28502.0 203.071533 11161.0 203.093521 107791.0 204.063568 82073.0 205.064316 88114.0 205.086792 37959.0 206.072357 68438.0 206.094009 29141.0 207.061539 7882.0 207.079605 182981.0 207.101242 108441.0 208.052414 12043.0 208.089249 68538.0 208.592392 8102.0 209.061218 64530.0 209.096619 111814.0 209.117798 11137.0 210.067932 76306.0 210.088623 12824.0 211.075439 149315.0 211.111069 50056.0 212.047577 8196.0 212.083832 85599.0 213.054672 11899.0 213.091919 47329.0 214.062637 6349.0 215.069 27871.0 216.079193 18476.0 217.064484 10084.0 217.085342 6225.0 218.076721 48486.0 219.081055 113371.0 220.050781 17072.0 220.092361 54939.0 221.061172 51563.0 221.097473 82854.0 222.066528 57630.0 222.091064 33840.0 222.110962 20889.0 223.051727 9686.0 223.075409 280430.0 223.098038 13571.0 223.112686 9897.0 224.083725 274959.0 224.106277 36460.0 225.05542 45148.0 225.091324 193844.0 226.061539 34741.0 226.100601 94175.0 227.070038 280362.0 227.108688 75127.0 228.076538 27670.0 228.1008 8831.0 229.084351 31845.0 231.10202 10746.0 233.059601 66206.0 233.081543 12769.0 234.069321 89966.0 234.090332 48685.0 234.112518 94863.0 235.075073 448024.0 235.098267 27403.0 236.045746 15088.0 236.081635 148894.0 236.107101 78103.0 237.053925 55910.0 237.089905 343393.0 237.114929 25308.0 238.060715 24666.0 238.097061 129763.0 239.069427 100221.0 239.105667 441807.0 240.078964 180813.0 240.103561 68939.0 241.054794 8299.0 241.085724 240302.0 241.109665 11636.0 242.056381 6172.0 242.061935 7330.0 242.094254 191878.0 242.118271 8294.0 243.065063 51578.0 243.098297 23726.0 244.071884 8377.0 245.102585 7983.0 246.065567 7808.0 246.113388 6241.0 247.07515 100904.0 247.099365 13568.0 248.081573 102991.0 248.107635 32629.0 249.053406 29012.0 249.089401 201967.0 249.11882 6753.0 250.060501 56397.0 250.094543 191035.0 251.069366 567353.0 251.10434 244759.0 252.076721 387544.0 252.104782 150140.0 253.048477 24246.0 253.084198 193230.0 253.115158 35902.0 254.052521 10131.0 254.090149 121245.0 254.119232 29748.0 255.035416 9611.0 255.064331 283933.0 255.100418 366209.0 256.070496 44761.0 256.103699 62870.0 257.042999 7896.0 257.079071 54389.0 257.11441 40389.0 258.087311 50545.0 258.113312 17833.0 259.095917 35403.0 261.053162 21400.0 261.089264 6871.0 262.060059 23350.0 262.087738 48544.0 263.069183 332175.0 263.096619 38945.0 264.039856 6685.0 264.074432 86228.0 264.101654 190759.0 265.051056 19762.0 265.084595 391263.0 265.110657 50327.0 266.091553 258066.0 266.118774 57744.0 267.100952 1503146.0 268.070251 131349.0 268.099091 308500.0 269.080292 251247.0 269.113098 51222.0 270.086914 250575.0 270.11673 72924.0 271.059113 26585.0 271.093903 110704.0 271.126404 11106.0 272.064178 10350.0 272.093628 28580.0 272.127441 55230.0 273.078461 8014.0 273.109344 42436.0 274.084656 10361.0 275.094147 22148.0 276.075562 29932.0 276.102203 31631.0 277.083496 147013.0 277.109711 22259.0 278.091003 282729.0 278.120728 26488.0 279.063904 285465.0 279.098877 226948.0 279.980133 6733.0 280.070648 123176.0 280.097168 250273.0 281.077148 63102.0 281.115143 268936.0 282.081177 27317.0 282.124542 716574.0 283.061737 29465.0 283.095062 706495.0 283.122437 38544.0 284.097748 140633.0 284.128967 47959.0 285.074158 38158.0 285.110535 373353.0 286.108124 123901.0 287.091217 206443.0 288.102661 7636.0 290.115448 10424.0 291.093475 28977.0 292.096741 178357.0 293.079346 181940.0 293.10614 124577.0 294.083984 130694.0 294.111908 227477.0 295.094147 1318067.0 296.091309 296672.0 296.128021 122278.0 297.074768 15030.0 297.110352 151862.0 298.079132 14986.0 298.116669 182643.0 298.144714 107992.0 299.084045 22708.0 299.121216 96762.0 300.088226 51985.0 300.122772 507825.0 301.133972 118322.0 302.112457 62189.0 304.096252 9442.0 305.10379 11276.0 306.075775 9141.0 306.112488 77709.0 307.088531 8097.0 307.120605 25276.0 308.092407 75000.0 308.127533 154094.0 309.108551 259876.0 310.117279 805259.0 311.088501 848277.0 311.321167 5855.0 312.122955 193539.0 313.101257 58576.0 313.142242 144197.0 314.101013 140476.0 314.138336 115307.0 315.108856 42125.0 316.15506 45032.0 318.112762 6274.0 319.082275 9466.0 320.090454 44695.0 320.127441 22610.0 321.098846 46818.0 322.106964 11627.0 322.143707 12394.0 323.113647 59550.0 323.15451 10049.0 324.122437 441675.0 325.106323 79750.0 325.13739 21247.0 326.107544 81030.0 326.138428 208390.0 327.109772 26567.0 327.14624 20521.0 328.117126 366395.0 329.126709 36636.0 330.131348 21379.0 330.170624 7441.0 334.107605 41333.0 335.113281 6599.0 336.083466 10324.0 336.122864 30260.0 337.093903 21232.0 338.137421 72259.0 339.145813 135848.0 340.1138 6402.0 340.1539 133464.0 341.137726 325106.0 342.13324 280770.0 343.140656 69743.0 350.13739 23728.0 351.108765 26462.0 352.117035 70909.0 354.171051 19938.0 358.163879 525124.0 366.133514 25203.0 367.14035 39205.0 368.148804 102503.0 382.16391 301944.0 384.143005 11360.0 385.153229 21777.0 398.106262 24206.0 400.174805 13370835.0 402.261383 11073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116333 PEPMASS=422.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=64-86-8 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116333 SCANS=13899 54.128231 3110.0 73.953873 2782.0 82.398979 4133.0 104.28669 4079.0 118.655617 3230.0 131.193756 3155.0 136.21228 3540.0 149.946075 3132.0 165.742996 3279.0 255.098679 3981.0 267.101471 15272.0 269.081512 3612.0 282.124756 6068.0 283.095734 6343.0 305.076538 13950.0 341.141754 3938.0 360.118286 5584.0 363.116089 3423.0 364.114624 7320.0 378.130737 15778.0 379.137177 38733.0 392.149841 14574.0 394.161835 1066540.0 406.123474 15028.0 407.132874 34076.0 422.156647 8033070.0 440.167572 5772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116334 PEPMASS=444.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=64-86-8 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24) INCHIAUX=IAKHMKGGTNLKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116334 SCANS=13900 51.91037 2289.0 57.792671 2396.0 66.752457 3190.0 72.536591 2016.0 73.090828 2332.0 73.965897 2056.0 75.481796 2417.0 173.010437 2464.0 214.195297 2678.0 244.872345 2569.0 330.674133 2489.0 332.957825 2488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116335 PEPMASS=289.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-.alpha.-naphthoflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11,20H INCHIAUX=LLWMARJKCJATFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116335 SCANS=13901 56.171211 2864.0 56.38826 2832.0 56.965099 3541.0 66.739853 2865.0 68.997704 12249.0 70.065697 4611.0 71.437088 3113.0 80.895683 2990.0 84.959869 3323.0 88.075943 5986.0 89.039017 3766.0 90.976784 30368.0 91.054314 61795.0 103.054153 38818.0 104.278511 3287.0 115.054268 586710.0 119.049202 274992.0 119.529404 3377.0 121.028557 68168.0 128.062637 3363.0 130.041519 37564.0 139.054947 4735.0 143.049179 865049.0 145.028473 980674.0 145.063736 29811.0 153.741531 3691.0 154.912125 4316.0 155.048538 4353.0 155.060196 25252.0 167.049606 13052.0 168.057739 5324.0 169.936966 3181.0 171.044067 1492224.0 189.054535 342225.0 190.077774 31588.0 191.086029 13024.0 202.078125 29301.0 203.084839 41092.0 204.093231 3968.0 205.101074 56757.0 214.078857 6029.0 215.085495 227903.0 216.094254 5920.0 218.072647 58912.0 219.080032 14851.0 220.934723 18554.0 226.077957 28063.0 227.084488 5215.0 229.063522 4237.0 231.080048 15586.0 232.08844 15466.0 233.095871 145066.0 242.072189 22707.0 243.080063 89564.0 244.088104 18039.0 246.06633 5040.0 247.075806 37036.0 260.083344 16205.0 261.09079 58136.0 271.074188 48675.0 272.079956 3962.0 288.076965 4541.0 289.085571 8168381.0 290.356934 5384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116336 PEPMASS=287.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-.alpha.-naphthoflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11,20H INCHIAUX=LLWMARJKCJATFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116336 SCANS=13902 60.666698 7044.0 66.744904 7268.0 79.56675 9425.0 89.039421 52147.0 93.03418 40529.0 116.026688 16425.0 116.703506 10810.0 117.034683 28438764.0 157.977509 10163.0 167.050369 4886080.0 211.41153 13286.0 215.085556 18638.0 241.065704 17584.0 243.08049 69558.0 258.069275 50181.0 259.076569 175490.0 269.060577 137338.0 286.064117 45692.0 287.071777 18833512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116337 PEPMASS=311.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-.alpha.-naphthoflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11,20H INCHIAUX=LLWMARJKCJATFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116337 SCANS=13903 52.899052 1954.0 60.77364 2310.0 71.2714 2067.0 73.944183 2205.0 82.390244 2950.0 104.273064 3264.0 113.998558 2243.0 118.642937 3045.0 126.092407 2179.0 140.940857 2343.0 150.053589 2032.0 150.903702 2145.0 152.352951 2141.0 311.067383 269602.0 311.218719 3118.0 329.076965 12188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116338 PEPMASS=575.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-.alpha.-naphthoflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O3/c20-14-8-5-13(6-9-14)18-11-17(21)16-10-7-12-3-1-2-4-15(12)19(16)22-18/h1-11,20H INCHIAUX=LLWMARJKCJATFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116338 SCANS=13904 66.742416 3179.0 117.034721 73156.0 167.05014 6350.0 287.071899 69451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116339 PEPMASS=382.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-acetylbenzimidazolyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)Cn2c(C(C)=O)nc3ccccc32)cc1OC INCHI=InChI=1S/C21H23N3O4/c1-14(25)21-23-16-6-4-5-7-17(16)24(21)13-20(26)22-11-10-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,26) INCHIAUX=QWZRCLPZAIFNEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116339 SCANS=13905 50.530239 57775.0 51.02364 63882.0 57.033932 73692.0 60.53167 66283.0 60.86071 63015.0 65.039047 96034.0 66.046638 64057.0 66.063164 69818.0 71.343567 57983.0 72.044739 106557.0 77.039062 266401.0 78.046341 81567.0 79.054527 3149457.0 84.044693 141943.0 89.038773 76747.0 91.054337 1477495.0 92.049057 89175.0 92.062263 88609.0 93.070251 138341.0 95.049217 329011.0 103.054176 2896227.0 104.041328 81298.0 104.049477 2208512.0 104.061752 1072765.0 105.06987 8252225.0 105.701881 68520.0 107.049042 1580591.0 107.085701 114848.0 108.056892 76999.0 109.064552 306298.0 115.0541 421462.0 117.057922 142725.0 117.069794 659469.0 118.041313 1662689.0 118.644867 68346.0 119.050072 1188819.0 119.060371 28065498.0 120.056938 1419153.0 121.064781 2778566.0 121.074799 115766.0 122.073021 615906.0 123.080307 257150.0 124.052338 79010.0 130.05513 91573.0 130.065186 473790.0 130.67247 96752.0 131.060394 90254664.0 132.044525 304655.0 132.056854 1791403.0 132.068069 5898859.0 132.080078 330371.0 133.052246 417773.0 133.064835 6186436.0 133.075836 1176945.0 134.061951 161439.0 134.072449 4738034.0 135.043976 5690154.0 135.080261 2793110.0 136.052002 154213.0 136.075562 86856.0 137.059952 751964.0 137.095978 341114.0 138.067032 146469.0 143.060501 405239.0 145.064484 370464.0 145.076019 138395.0 146.060379 243266.0 146.072357 2251816.0 146.08429 238259.0 147.04567 213990.0 147.067871 3041498.0 147.080078 313628.0 148.052017 301434.0 148.07547 1320207.0 149.059998 1026445.0 149.083298 411412.0 150.06752 33420366.0 151.075211 2625743.0 152.083221 155251.0 157.076645 105519.0 159.055267 2663160.0 160.075546 67640.0 161.071014 4729692.0 162.06778 788684.0 162.091232 2514479.0 163.049988 96456.0 163.09874 962444.0 164.057907 1202890.0 164.07016 184027.0 164.08374 292999.0 165.091019 41536028.0 173.070877 22910438.0 174.079941 106114.0 175.08638 357065.0 176.081909 4225177.0 177.065659 5444977.0 177.090866 2914617.0 179.093979 1068211.0 180.101456 254598.0 182.117935 239491.0 188.081848 1087249.0 189.090027 1139503.0 190.062332 309339.0 190.084122 92101.0 194.11731 1295971.0 201.06575 6584875.0 202.096344 120888.0 206.117249 118400.0 210.54808 86641.0 218.0914 258973.0 221.079269 355518.0 222.113068 104205.0 238.108673 133030.0 282.122253 474911.0 294.122437 88378.0 296.138763 2668772.0 310.118988 331034.0 321.152374 84007.0 324.133728 15209428.0 325.141754 248036.0 340.1651 24152868.0 364.163086 413951.0 380.241577 123313.0 382.175629 115355472.0 384.122162 107390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116340 PEPMASS=404.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-acetylbenzimidazolyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)Cn2c(C(C)=O)nc3ccccc32)cc1OC INCHI=InChI=1S/C21H23N3O4/c1-14(25)21-23-16-6-4-5-7-17(16)24(21)13-20(26)22-11-10-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,26) INCHIAUX=QWZRCLPZAIFNEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116340 SCANS=13906 53.54491 2207.0 55.153561 2595.0 60.530449 2492.0 73.943199 2127.0 73.947472 2452.0 92.368294 2400.0 104.274788 2776.0 118.64045 3271.0 136.192596 2886.0 404.157593 276933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116341 PEPMASS=426.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2-acetylbenzimidazolyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)Cn2c(C(C)=O)nc3ccccc32)cc1OC INCHI=InChI=1S/C21H23N3O4/c1-14(25)21-23-16-6-4-5-7-17(16)24(21)13-20(26)22-11-10-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,26) INCHIAUX=QWZRCLPZAIFNEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116341 SCANS=13907 64.366371 2098.0 79.059753 2222.0 80.875 2261.0 102.034828 3511.0 117.04586 124567.0 117.055191 4471.0 131.061478 78374.0 135.972473 2272.0 159.056732 28225.0 173.07196 56061.0 173.087524 3732.0 175.051849 11487.0 183.409454 2743.0 380.16153 172222.0 450.006409 2761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116342 PEPMASS=380.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2-acetylbenzimidazolyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)Cn2c(C(C)=O)nc3ccccc32)cc1OC INCHI=InChI=1S/C21H23N3O4/c1-14(25)21-23-16-6-4-5-7-17(16)24(21)13-20(26)22-11-10-15-8-9-18(27-2)19(12-15)28-3/h4-9,12H,10-11,13H2,1-3H3,(H,22,26) INCHIAUX=QWZRCLPZAIFNEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116342 SCANS=13908 54.633919 2578.0 57.84174 2925.0 73.955742 3101.0 75.147911 2817.0 77.405289 3373.0 78.485687 2957.0 82.402809 2857.0 91.262863 2861.0 92.378693 2920.0 102.035004 109562.0 102.042847 4137.0 104.289642 3270.0 107.101372 2671.0 116.037491 5002.0 117.045853 1887685.0 120.045479 4432.0 121.029556 11955.0 129.045776 12679.0 130.054001 3743.0 131.061447 1169876.0 133.041336 3802.0 136.053116 4593.0 145.040588 34102.0 145.076767 5398.0 146.024918 7291.0 147.056244 21826.0 157.97818 3104.0 158.048401 11727.0 159.056335 478828.0 162.043457 5319.0 168.04213 5184.0 171.056015 13834.0 172.064468 6765.0 173.071976 1407281.0 175.051132 168661.0 192.065567 4254.0 198.067307 25655.0 203.978149 3255.0 208.703949 12601.0 216.078003 52357.0 321.147369 12006.0 336.172028 13468.0 338.151184 43763.0 380.16153 829686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116343 PEPMASS=325.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(8-ethoxy-2-oxochromen-3-yl)-N-(2-pyridylmethyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc2cc(C(=O)NCc3ccccn3)c(=O)oc12 INCHI=InChI=1S/C18H16N2O4/c1-2-23-15-8-5-6-12-10-14(18(22)24-16(12)15)17(21)20-11-13-7-3-4-9-19-13/h3-10H,2,11H2,1H3,(H,20,21) INCHIAUX=MPZPYYQORYBSPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116343 SCANS=13909 62.015911 3071.0 65.039009 139338.0 77.039192 3213.0 77.799156 3400.0 89.038742 19059.0 89.633583 3128.0 92.049599 145701.0 92.376198 3120.0 93.057793 3560.0 105.033447 99801.0 105.069656 5243.0 105.51693 3006.0 107.059692 4441.0 108.068909 2794.0 110.060051 1073043.0 121.55455 2942.0 133.076096 7038.0 135.055222 5908.0 136.205154 3109.0 154.473557 2822.0 161.023178 104714.0 163.038605 4533.0 163.333649 3668.0 189.018127 38257.0 189.054382 14346.0 191.033142 3521.0 191.071564 3679.0 207.028641 1533903.0 217.048828 30194.0 223.085938 5341.0 224.071213 3628.0 235.05983 1628374.0 250.073868 30832.0 251.082947 20416.0 278.069122 22724.0 279.076019 44447.0 279.112213 36323.0 307.107147 209994.0 325.117706 2164529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116344 PEPMASS=347.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(8-ethoxy-2-oxochromen-3-yl)-N-(2-pyridylmethyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc2cc(C(=O)NCc3ccccn3)c(=O)oc12 INCHI=InChI=1S/C18H16N2O4/c1-2-23-15-8-5-6-12-10-14(18(22)24-16(12)15)17(21)20-11-13-7-3-4-9-19-13/h3-10H,2,11H2,1H3,(H,20,21) INCHIAUX=MPZPYYQORYBSPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116344 SCANS=13910 51.81509 2596.0 64.257408 2663.0 73.957878 2856.0 98.725822 2620.0 170.339874 2501.0 174.218933 2636.0 220.643173 2411.0 243.193802 2827.0 273.637024 2589.0 347.09967 2246994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116345 PEPMASS=307.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H22N2O/c1-13-4-7-16(8-5-13)20(23)21-11-10-17-15(3)22-19-9-6-14(2)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OEZBFILUNCOOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116345 SCANS=13911 51.752769 3817.0 55.01833 15777.0 55.165901 4272.0 62.286732 4126.0 65.038986 249416.0 66.750809 4931.0 67.054619 130476.0 77.039108 4207.0 80.049622 9339.0 81.021294 4918.0 82.407478 5383.0 86.788963 3876.0 91.054337 727095.0 93.069878 18043.0 95.049118 44093.0 104.296677 4679.0 105.069733 23338.0 107.072899 4482.0 109.064774 189093.0 115.05426 9780.0 116.061867 23723.0 117.069839 6269.0 119.049149 6090650.0 119.385773 4782.0 120.052277 22022.0 121.593361 4669.0 128.061676 6716.0 129.06041 4859.0 129.069153 44996.0 130.065079 54588.0 130.076477 9886.0 131.072983 117876.0 131.085419 272493.0 132.080826 16255.0 136.075439 52337.0 142.464294 4492.0 143.07309 5020.0 143.085373 16116.0 144.080734 102649.0 145.088165 39477.0 145.100952 104643.0 146.096039 54388.0 153.069336 4827.0 154.06398 5565.0 155.085495 121729.0 156.08049 229091.0 157.088516 4910864.0 158.095993 8251.0 160.111053 31142.0 162.091232 360093.0 170.095963 34285.0 171.104523 84310.0 171.51535 6304.0 171.531204 16934.0 172.111893 21630218.0 172.695694 16038.0 172.71196 5347.0 272.14209 49608.0 290.153107 169320.0 298.547119 4777.0 307.17984 1430909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116346 PEPMASS=329.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H22N2O/c1-13-4-7-16(8-5-13)20(23)21-11-10-17-15(3)22-19-9-6-14(2)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OEZBFILUNCOOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116346 SCANS=13912 54.153 3400.0 55.29459 2799.0 56.965271 195093.0 66.672729 3505.0 68.892967 3122.0 70.98069 28746.0 71.952171 20071.0 73.961777 4313.0 74.975761 3099.0 79.054367 5253.0 82.407753 4841.0 88.990936 6817.0 91.054092 4495.0 92.388184 3235.0 94.041168 16165.0 94.065147 21231.0 95.049492 3668.0 95.067963 3472.0 98.984177 101558.0 105.06971 3510.0 106.064903 5556.0 112.840134 3086.0 115.053902 7024.0 117.057297 3302.0 118.064667 6250.0 121.028542 4028.0 122.036118 12585.0 130.065079 248960.0 131.068253 38002.0 132.080673 140882.0 133.084076 18495.0 136.075607 29220.0 142.008957 3362.0 153.05397 11345.0 157.032227 12469.0 158.060669 21421.0 159.063141 3241.0 165.992737 4482.0 172.98114 2779.0 174.992081 7269.0 179.001862 3833.0 180.98111 4513.0 181.016312 4805.0 184.004028 7250.0 184.053909 2993.0 185.026489 214295.0 186.03035 32035.0 187.020721 3647.0 192.031845 4730.0 193.019196 4046.0 198.991531 7179.0 199.753983 3327.0 201.021362 3368.0 202.016541 5936.0 204.032883 5331.0 209.093369 4567.0 210.042984 15949.0 210.1465 5835.0 211.027618 11701.0 214.015411 6239.0 220.028107 15093.0 222.045044 4480.0 223.799927 3078.0 229.038391 4597.0 232.028564 4280.0 236.022461 23092.0 238.039429 25108.0 254.033554 7054.0 258.993469 4972.0 267.057434 17126.0 267.557892 18690.0 276.060883 24844.0 276.562561 24094.0 277.0047 106874.0 277.058136 5397.0 278.008118 18509.0 285.066559 133455.0 285.567963 110348.0 286.064911 20527.0 287.569122 30506.0 288.071503 18990.0 293.129059 6244.0 294.071747 230054.0 294.573273 190959.0 295.016022 62741.0 295.07132 31689.0 296.020569 10769.0 296.574615 76360.0 297.075989 51956.0 297.575836 6236.0 300.021179 15819.0 303.077087 5811.0 303.580292 5065.0 305.579529 65560.0 306.08139 50984.0 306.582733 11456.0 308.083405 23334.0 308.585602 22104.0 317.087646 20038.0 317.587677 14639.0 318.031189 4357.0 327.625702 5115.0 329.161926 6248277.0 349.084656 3698.0 367.093018 3365.0 370.188843 5250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116347 PEPMASS=305.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H22N2O/c1-13-4-7-16(8-5-13)20(23)21-11-10-17-15(3)22-19-9-6-14(2)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OEZBFILUNCOOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116347 SCANS=13913 55.418221 2150.0 68.995323 13214.0 73.966171 2495.0 74.327293 2785.0 92.995613 13914.0 96.699806 2284.0 97.92131 2224.0 106.430717 2318.0 118.966049 48187.0 134.061096 131662.0 142.993561 2917.0 146.961197 147654.0 154.992752 3042.0 174.956131 162484.0 212.716904 2415.0 216.989792 3671.0 220.673935 2549.0 232.106812 3012.0 254.987106 5618.0 270.635376 2419.0 304.918365 4622.0 304.982635 145289.0 305.165894 251540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116348 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3C)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-8-6-5-7-11(13)2/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=OZRWKLUUAAPPEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116348 SCANS=13914 59.049671 5372.0 65.038986 8730.0 69.033813 378958.0 77.352951 4048.0 87.462463 4404.0 91.054253 197393.0 107.392838 4145.0 116.049477 45541.0 117.056999 154047.0 117.06955 18465.0 117.732719 8646.0 118.064949 10943097.0 118.398911 8491.0 119.049026 55201.0 129.738541 4720.0 136.075562 47251.0 143.071716 13604.0 144.080658 6538.0 159.091431 55748.0 169.018051 32075.0 178.122574 5791.0 185.433838 16965.0 186.091049 15137130.0 186.751984 17006.0 197.048218 70763.0 208.755035 9284.0 227.117493 83784.0 231.148483 5677.0 246.148743 21195.0 382.13205 779592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116349 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3C)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-8-6-5-7-11(13)2/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=OZRWKLUUAAPPEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116349 SCANS=13915 62.994518 2761.0 69.033829 52010.0 82.388657 4106.0 85.254066 3278.0 90.336151 2951.0 91.054222 33296.0 92.369453 3206.0 104.273483 4683.0 116.049759 5385.0 117.056999 24414.0 118.064987 1615201.0 150.078659 2969.0 155.079666 3222.0 159.091629 6236.0 161.730713 3143.0 186.09108 1292860.0 195.442642 2840.0 218.023331 47081.0 219.030777 137022.0 333.419312 3282.0 384.841766 2914.0 404.114258 2270526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116350 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3C)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-8-6-5-7-11(13)2/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=OZRWKLUUAAPPEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116350 SCANS=13916 50.98716 2772.0 57.975101 27585.0 70.789032 2449.0 82.399361 5039.0 93.04583 3436.0 100.986656 2796.0 104.28717 3805.0 128.280899 2900.0 135.031235 37256.0 141.623322 2693.0 151.991608 4882.0 152.028519 11876.0 152.27916 2837.0 161.046799 19247.0 163.062408 39375.0 164.98822 3684.0 165.994705 29962.0 167.003189 31405.0 175.957626 3460.0 179.003159 890980.0 193.018616 30433.0 194.02655 1638537.0 195.034348 210035.0 358.102203 3120.0 366.87619 2723.0 380.1185 219542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116351 PEPMASS=383.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((1Z)-3-oxo-3-phenylprop-1-enyl)phenyl 4-fluorobenzenesulfonate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 INCHI=InChI=1S/C21H15FO4S/c22-18-9-13-20(14-10-18)27(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-15H/b15-8- INCHIAUX=YMOCKJOIASMJTF-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116351 SCANS=13917 50.015621 2734783.0 50.01828 95012.0 51.023449 2088348.0 53.00288 73444.0 53.039101 238778.0 55.018341 465359.0 57.013908 50622.0 59.029671 55149.0 65.002563 107640.0 65.038986 116805.0 66.046837 1931226.0 66.050682 102144.0 66.74749 49222.0 68.02623 82162.0 69.914742 42012.0 71.029549 6645561.0 73.008858 447305.0 74.015549 322145.0 75.023262 1663867.0 77.039009 271905.0 79.01815 2186257.0 81.033623 417663.0 82.40416 62347.0 83.029457 79386.0 89.038696 1632393.0 90.046547 2111924.0 91.054382 773409.0 92.025787 1884168.0 92.040131 46787.0 93.033623 357931.0 94.041458 3133302.0 94.048233 102494.0 95.029243 682897.0 95.049232 1556349.0 99.024063 1501524.0 99.699799 54292.0 102.046356 493647.0 103.054222 2059467.0 105.033531 38592236.0 107.049187 54645.0 111.023933 529133.0 111.04361 393270.0 113.039726 5954484.0 115.001137 76803.0 115.054161 107721.0 116.062157 80728.0 117.033508 3279634.0 118.041328 32690100.0 119.049133 1057438.0 119.309052 55077.0 122.036308 268012.0 123.035271 8515636.0 130.041245 585732.0 131.04921 7640196.0 133.028519 206264.0 135.044388 60873.0 141.070526 371007.0 142.077606 99779.0 142.996246 553820.0 144.056992 896120.0 145.028458 3139202.0 146.03627 38981384.0 147.043945 1803537.0 151.038025 68363.0 152.061951 942003.0 153.069824 2054677.0 154.077667 272630.0 157.064789 63397.0 158.991028 9804605.0 165.069748 1242166.0 166.077164 480592.0 167.08551 7081550.0 168.056793 72925.0 168.093384 1205400.0 169.064972 727217.0 170.072357 750307.0 176.062347 76425.0 177.069595 759026.0 178.077698 3391661.0 179.085571 1512812.0 179.101929 94898.0 180.094788 48146.0 181.064713 4288212.0 182.072708 180604.0 194.072372 89595.0 195.080429 8983887.0 196.088211 5248313.0 196.108871 121641.0 197.059586 1040870.0 205.063461 420786.0 206.072495 3195398.0 207.08046 1901883.0 209.059158 256819.0 211.000305 55714.0 223.04953 112969.0 223.07518 6741923.0 224.083023 22460784.0 248.734268 52275.0 277.032562 63749.0 281.026581 73634.0 305.027252 5858581.0 341.061584 76079.0 355.079498 66847.0 365.063629 1677153.0 383.074219 99415056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116352 PEPMASS=405.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((1Z)-3-oxo-3-phenylprop-1-enyl)phenyl 4-fluorobenzenesulfonate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 INCHI=InChI=1S/C21H15FO4S/c22-18-9-13-20(14-10-18)27(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-15H/b15-8- INCHIAUX=YMOCKJOIASMJTF-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116352 SCANS=13918 73.92894 4383.0 111.977478 4965.0 118.65873 5463.0 143.292419 5182.0 210.183441 10746.0 245.774033 4778.0 246.064941 152361.0 402.943634 7125.0 405.056152 11387478.0 407.184113 10753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116353 PEPMASS=381.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-((1Z)-3-oxo-3-phenylprop-1-enyl)phenyl 4-fluorobenzenesulfonate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1 INCHI=InChI=1S/C21H15FO4S/c22-18-9-13-20(14-10-18)27(24,25)26-19-11-6-16(7-12-19)8-15-21(23)17-4-2-1-3-5-17/h1-15H/b15-8- INCHIAUX=YMOCKJOIASMJTF-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116353 SCANS=13919 63.961948 13099.0 66.748123 3656.0 79.018494 7349.0 87.322517 3479.0 91.018944 7487.0 93.034599 135893.0 95.030243 432027.0 101.039963 8086.0 111.02523 298951.0 116.026947 15474.0 117.034576 33753.0 121.02964 119693.0 123.045319 26922.0 133.029724 18807.0 136.218201 3878.0 139.020157 50153.0 142.997559 3619.0 143.050247 4034.0 145.029709 21125.0 155.747559 3532.0 158.992355 724810.0 165.071304 5410.0 174.987549 58465.0 185.04097 4666.0 187.057129 52912.0 188.139069 2961.0 191.050095 3874.0 193.066147 179774.0 195.044815 13376.0 195.081894 6924.0 197.061111 14517.0 198.986969 4235.0 204.057495 4199.0 205.065063 5764.0 208.053238 5179.0 210.068573 12231.0 211.056747 74845.0 212.703644 4007.0 215.051483 5050.0 221.061127 529412.0 222.070114 15103.0 223.076828 2417582.0 232.000519 42218.0 238.065262 6837.0 239.052826 7792.0 269.096802 39852.0 287.055176 4508.0 287.087494 30090.0 289.104309 65067.0 297.092194 21722.0 297.153809 3597.0 315.046997 4132.0 317.098572 803672.0 331.078156 20842.0 370.733063 4262.0 381.060791 4168812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116354 PEPMASS=417.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-bromo-3,4,5-trimethoxyphenyl)-N-(8-quinolyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc3cccnc23)c(Br)c(OC)c1OC INCHI=InChI=1S/C19H17BrN2O4/c1-24-14-10-12(15(20)18(26-3)17(14)25-2)19(23)22-13-8-4-6-11-7-5-9-21-16(11)13/h4-10H,1-3H3,(H,22,23) INCHIAUX=QAHSKVLQBAGYQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116354 SCANS=13920 60.19286 3247.0 65.03904 5627.0 67.054604 4519.0 68.997543 7171.0 77.039047 3749.0 78.046791 55547.0 79.018044 4702.0 79.054428 19793.0 80.06237 7217.0 81.033737 51502.0 83.012749 15963.0 85.028633 7514.0 91.054283 4248.0 93.033684 7154.0 94.041367 4094.0 95.049263 104800.0 98.036133 3943.0 104.29287 4456.0 105.033302 19567.0 107.048973 18099.0 108.019974 4815.0 108.056801 65343.0 109.028503 43818.0 109.064842 48798.0 110.073036 4008.0 118.662933 4003.0 121.028511 6039.0 122.036682 29302.0 123.007294 8385.0 123.043999 331768.0 130.949112 21862.0 133.028503 23064.0 135.043976 17186.0 136.015839 25912.0 136.051544 8258.0 137.02356 19286.0 137.059647 14892.0 138.067612 81608.0 139.002762 92642.0 142.949005 8335.0 151.038971 373670.0 153.018372 4455.0 154.025909 8789.0 155.033768 35370.0 156.965836 12339.0 157.013275 4155.0 165.054794 4571.0 166.062454 91212.0 166.998459 3959.0 169.936157 61027.0 170.944138 22344.0 171.952087 6254.0 172.959488 24338.0 179.032425 5036.0 182.955338 8906.0 183.952133 5476.0 184.923828 16321.0 184.95932 4524.0 185.931213 4420.0 185.96698 8364.0 186.938858 36244.0 186.975586 17793.0 198.939011 115476.0 199.946686 712042.0 201.962189 26743.0 202.932999 5201.0 212.955017 15578.0 213.607025 5249.0 214.93367 420517.0 216.985397 15602.0 226.934875 4728.0 227.941116 6175.0 228.929352 7866.0 228.949326 468345.0 229.957169 2981776.0 231.93634 16009.0 232.944885 33939.0 239.940948 16089.0 242.92981 6835.0 242.965057 20538.0 245.95253 4967.0 256.944214 5002.0 257.952362 16833.0 259.087494 8050.0 261.947021 268159.0 272.975403 8061398.0 274.146332 5899.0 352.993378 6194.0 368.984589 35133.0 396.772736 4155.0 399.033722 103315.0 417.043701 827401.0 417.096039 59755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116355 PEPMASS=439.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-bromo-3,4,5-trimethoxyphenyl)-N-(8-quinolyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc3cccnc23)c(Br)c(OC)c1OC INCHI=InChI=1S/C19H17BrN2O4/c1-24-14-10-12(15(20)18(26-3)17(14)25-2)19(23)22-13-8-4-6-11-7-5-9-21-16(11)13/h4-10H,1-3H3,(H,22,23) INCHIAUX=QAHSKVLQBAGYQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116355 SCANS=13921 53.28817 2149.0 56.13224 2355.0 67.604683 2469.0 68.488159 2163.0 78.277779 2461.0 84.960007 20367.0 92.382294 3046.0 100.35881 2857.0 118.658287 2692.0 136.220078 2525.0 175.727539 2420.0 247.474701 2848.0 386.707489 3314.0 398.034363 2728.0 439.026001 347647.0 457.037781 3730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116356 PEPMASS=379.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-ylthio]methyl}hydroquinolin-2-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(COc2ccccc2)nnc1SCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25) INCHIAUX=KPHWVLYOXLNXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116356 SCANS=13922 56.049919 21670.0 66.612488 3230.0 68.049797 13667.0 69.045082 6685.0 74.006119 4890.0 75.666832 3312.0 79.055023 3232.0 84.055817 48636.0 90.04641 4903.0 91.054207 6569.0 92.368279 3370.0 94.041382 66757.0 96.055656 151305.0 97.063438 920723.0 97.71331 3784.0 103.053871 25423.0 107.049049 90475.0 114.066544 3689.0 115.019791 42379.0 115.05407 18799.0 116.049423 6591.0 117.057114 6602.0 118.065117 6490.0 122.060089 4992.0 128.027557 108917.0 128.049698 7517.0 129.053619 5023.0 130.065002 1167278.0 130.156891 3413.0 132.044662 5545.0 139.365341 3599.0 140.04953 20351.0 141.05719 76950.0 144.067902 15684.0 144.080582 59749.0 145.052063 44266.0 146.060028 28159.0 149.046951 14654.0 154.065048 8400.0 156.081085 6393.0 157.07608 4399.0 158.059906 347372.0 159.067703 2961065.0 160.07576 15361.0 162.036713 41332.0 166.064651 13050.0 167.06012 5693.0 170.059814 13727.0 171.053375 28631.0 171.068008 18940.0 172.021378 135635.0 172.062103 71973.0 172.075638 195908.0 173.029541 38848.0 173.070602 18475.0 177.023773 24470.0 177.041748 30104.0 182.05983 13212.0 183.067383 6453.0 184.06189 18176.0 184.076004 40044.0 185.070602 122419.0 185.370499 4578.0 188.016342 5904.0 189.024109 58427.0 190.031815 1983381.0 190.096985 432083.0 194.071167 60609.0 195.055206 6321.0 196.076309 5219.0 199.086258 18275.0 202.031845 25903.0 203.026215 25659.0 204.034973 41135.0 204.058716 56259.0 211.071671 6232.0 212.081741 112133.0 213.102829 4944.0 216.048523 3979.0 217.042679 67918.0 220.054977 4637.0 221.061737 22214.0 251.091568 4029.0 252.100586 31305.0 253.107727 88130.0 257.07135 4094.0 285.079742 935015.0 286.087616 129399.0 345.133972 17147.0 346.141724 4842.0 379.12146 2492334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116357 PEPMASS=401.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-ylthio]methyl}hydroquinolin-2-o ne CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(COc2ccccc2)nnc1SCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25) INCHIAUX=KPHWVLYOXLNXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116357 SCANS=13923 60.201519 2579.0 66.333023 2401.0 66.728241 2693.0 70.899452 2500.0 98.125519 2782.0 104.199043 2615.0 116.022987 3630.0 150.009521 69810.0 181.049484 171795.0 181.320618 2578.0 212.013367 18638.0 212.079391 12925.0 220.605087 2585.0 222.076263 3679.0 243.043182 16887.0 246.156433 2455.0 308.069366 150119.0 309.750336 2768.0 321.198334 3509.0 401.103424 2037286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116358 PEPMASS=377.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-ylthio]methyl}hydroquinolin-2-o ne CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(COc2ccccc2)nnc1SCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25) INCHIAUX=KPHWVLYOXLNXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116358 SCANS=13924 55.02961 15717.0 57.975109 367325.0 58.74918 2600.0 60.54541 2672.0 69.149429 2759.0 69.154228 3236.0 73.96122 3195.0 74.936256 2899.0 75.603127 2741.0 80.284187 3124.0 82.040718 12282.0 89.017677 75023.0 92.387131 2750.0 93.034378 1050285.0 99.925591 69861.0 109.070259 2898.0 113.005112 35383.0 114.012962 643921.0 115.920441 30146.0 120.045349 5645.0 123.00882 3763.0 126.012993 3006.0 126.904739 65082.0 129.000031 18615.0 131.037552 19018.0 132.046143 3885.0 136.23024 3524.0 137.006653 12850.0 140.029221 3159.0 142.007858 167034.0 144.994537 5564.0 151.003235 5048.0 157.053162 176861.0 158.061157 65979.0 176.017609 4097.0 182.063736 3961.0 188.017563 16323.0 188.083832 14343.0 189.04306 482009.0 190.04567 3683.0 211.040375 4144.0 215.029037 14232.0 218.039444 64176.0 218.813583 3126.0 219.046951 94603.0 219.948364 4818.0 220.054947 272845.0 234.935028 5508.0 239.028595 3381.0 251.093552 20222.0 255.071365 6881.0 262.921936 5252.0 269.049683 4560.0 283.065765 197972.0 284.073639 32714.0 324.475861 3077.0 345.843719 7387.0 346.849762 32837.0 365.47699 2855.0 376.863495 41194.0 377.107697 1405363.0 707.817749 3223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116359 PEPMASS=755.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-ylthio]methyl}hydroquinolin-2-o ne CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(COc2ccccc2)nnc1SCc1cc(O)nc2ccccc12 INCHI=InChI=1S/C20H18N4O2S/c1-24-18(12-26-15-7-3-2-4-8-15)22-23-20(24)27-13-14-11-19(25)21-17-10-6-5-9-16(14)17/h2-11H,12-13H2,1H3,(H,21,25) INCHIAUX=KPHWVLYOXLNXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116359 SCANS=13925 57.959061 3141.0 57.97496 29313.0 89.017067 3561.0 93.034073 99366.0 114.01265 57979.0 126.904694 18597.0 142.007553 16689.0 154.579651 3780.0 157.052856 14191.0 185.920731 3416.0 189.041901 38043.0 204.024384 3069.0 207.585266 2932.0 210.637192 6874.0 220.053711 23749.0 276.935059 17481.0 283.064667 6032.0 377.107086 286697.0 595.508728 3317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116360 PEPMASS=329.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,3',4'-trimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(O)c(=O)c2c1 INCHI=InChI=1S/C18H16O6/c1-21-11-5-7-13-12(9-11)16(19)17(20)18(24-13)10-4-6-14(22-2)15(8-10)23-3/h4-9,20H,1-3H3 INCHIAUX=GTTYINPAUAIFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116360 SCANS=13926 53.039291 221711.0 55.018509 64072.0 65.039146 122588.0 68.026077 91860.0 68.997566 66990.0 73.950203 69072.0 79.018089 70697.0 79.054527 767881.0 80.231323 65684.0 81.070122 66522.0 91.054108 95989.0 92.025803 142991.0 93.033562 74732.0 94.04129 98423.0 95.049171 1180550.0 98.983856 82419.0 101.620644 53709.0 105.033409 698207.0 106.040916 54820.0 107.012642 234752.0 107.049019 963133.0 108.020401 612172.0 108.05687 292653.0 109.028519 285445.0 109.064796 703118.0 110.036499 417028.0 110.043442 57142.0 112.753731 51735.0 118.041344 121041.0 119.049843 62654.0 121.02845 2604146.0 121.064934 93562.0 122.03624 420810.0 123.043953 914337.0 124.05191 341758.0 125.059578 1438953.0 126.031464 67068.0 133.028275 341218.0 134.037186 86385.0 135.044037 11610154.0 136.052002 267338.0 136.200562 92995.0 137.059708 4310109.0 138.067642 439841.0 141.054382 138786.0 141.069717 219995.0 146.036118 1948990.0 149.023361 3103599.0 149.059509 81392.0 150.031326 317462.0 151.03894 9554814.0 151.07547 1049008.0 152.061996 72977.0 153.05394 81732.0 155.07048 291751.0 157.963501 66428.0 161.023224 72707.0 162.031158 98065.0 163.038956 4009102.0 163.054428 137998.0 164.046585 343317.0 165.054565 6408975.0 168.041794 1437706.0 168.056488 83692.0 169.064178 567923.0 171.080917 99356.0 174.031708 75703.0 177.018341 2810503.0 177.055542 113833.0 178.062775 688355.0 179.033737 722861.0 181.049576 642501.0 181.062729 448347.0 183.04422 63653.0 183.080063 317774.0 185.058884 221556.0 187.074875 139610.0 191.034088 119261.0 192.041489 2313403.0 193.048889 520687.0 195.07988 108614.0 196.052124 121273.0 197.059814 1055043.0 198.067551 453745.0 199.075287 494486.0 201.089325 85124.0 202.09906 104680.0 207.028 692997.0 209.061035 74794.0 211.039154 93488.0 211.075272 1995027.0 212.082291 82434.0 213.054199 336986.0 213.091202 145165.0 214.062134 102650.0 215.070343 469409.0 217.048416 75571.0 224.046234 142057.0 225.054626 791983.0 226.062149 722772.0 227.070145 1666172.0 228.077042 1541654.0 229.084534 439723.0 230.093658 124853.0 237.052032 93613.0 238.061264 74601.0 239.069778 1835158.0 240.07782 1521605.0 241.04808 257116.0 241.08519 1030702.0 242.057098 1468705.0 243.065704 1053112.0 250.058624 62254.0 251.071259 107338.0 252.041 329131.0 253.049637 1229606.0 254.057434 713097.0 255.065475 1311942.0 255.096329 117889.0 256.072723 2061583.0 257.079987 1205922.0 258.057587 65518.0 258.088379 86227.0 265.050781 185980.0 267.06485 7373078.0 268.072968 2635180.0 269.080261 2824358.0 270.051636 1601590.0 270.087921 597807.0 271.059967 2127019.0 273.111847 385871.0 279.063965 465872.0 280.037476 69560.0 281.04364 1263604.0 282.051239 543787.0 283.059692 2098571.0 284.067566 569964.0 285.075409 29735268.0 286.08313 4562868.0 286.119965 114973.0 295.05954 5550786.0 296.028717 99179.0 296.067322 4397552.0 297.075348 11198346.0 298.046112 914345.0 298.083679 1044656.0 299.054688 6208169.0 300.062439 6561784.0 311.054779 835605.0 313.070068 90417584.0 314.077484 5274829.0 327.549866 108686.0 329.101349 161544720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116361 PEPMASS=351.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-Hydroxy-6,3',4'-trimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(O)c(=O)c2c1 INCHI=InChI=1S/C18H16O6/c1-21-11-5-7-13-12(9-11)16(19)17(20)18(24-13)10-4-6-14(22-2)15(8-10)23-3/h4-9,20H,1-3H3 INCHIAUX=GTTYINPAUAIFMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116361 SCANS=13927 54.779659 2303.0 56.132278 2274.0 60.802219 2306.0 90.976517 3419.0 157.956223 2798.0 252.368393 2332.0 266.949921 2379.0 273.658112 2290.0 351.083496 283563.0 351.214722 4545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116362 PEPMASS=246.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-ethyl-10,10a-dimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]isoquinoli n-8-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(C)OC(=O)N2CCc3ccccc3C21C INCHI=InChI=1S/C15H19NO2/c1-4-14(2)15(3)12-8-6-5-7-11(12)9-10-16(15)13(17)18-14/h5-8H,4,9-10H2,1-3H3 INCHIAUX=OGJNMISUIGRWIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116362 SCANS=13928 55.05489 128256.0 55.085178 69033.0 57.070309 402487.0 66.743797 65545.0 69.070297 638648.0 71.085808 112053.0 71.470306 59182.0 74.023972 304966.0 79.054573 237623.0 83.04953 61458.0 88.039436 593389.0 91.054337 889415.0 93.069748 76468.0 103.054161 385337.0 104.283432 91114.0 105.069778 778389.0 115.054108 1402884.0 117.069801 3770829.0 118.859741 76752.0 119.085182 145281.0 128.052277 60525.0 128.061951 4865341.0 129.069778 13546231.0 130.066025 79920.0 130.078629 80584.0 131.073059 336964.0 131.085251 1772338.0 132.080505 750982.0 141.069687 2702806.0 142.077652 7481470.0 143.085449 17954928.0 144.081818 87600.0 144.093552 400913.0 145.064941 276073.0 145.089523 80716.0 145.10144 339787.0 146.096298 19518356.0 147.080475 372043.0 154.077774 352098.0 155.085327 8222810.0 156.093231 7797148.0 157.101089 19458030.0 158.060165 430821.0 158.095734 74480.0 159.116882 825903.0 160.11261 123907.0 168.093353 126610.0 169.101166 1198295.0 170.108871 56166216.0 171.116135 116776.0 172.077133 116975.0 173.132721 119067.0 176.070343 471216.0 183.115753 425990.0 185.132324 63477364.0 190.086014 17715634.0 202.158829 2377604.0 203.142975 102987.0 210.12822 347502.0 211.11171 112421.0 213.113815 501945.0 228.137863 5362904.0 246.148529 109977336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116363 PEPMASS=268.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-ethyl-10,10a-dimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]isoquinoli n-8-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(C)OC(=O)N2CCc3ccccc3C21C INCHI=InChI=1S/C15H19NO2/c1-4-14(2)15(3)12-8-6-5-7-11(12)9-10-16(15)13(17)18-14/h5-8H,4,9-10H2,1-3H3 INCHIAUX=OGJNMISUIGRWIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116363 SCANS=13929 52.579708 7335.0 63.183998 7130.0 63.356911 6706.0 65.285454 7216.0 93.250717 7494.0 151.187576 8306.0 152.226852 7905.0 166.013046 8659.0 188.955231 7520.0 212.369476 8707.0 260.687469 10106.0 268.130463 9268809.0 270.642853 7648.0 286.1409 269078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116364 PEPMASS=384.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1c(OC)c(OC)c(C=O)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C22H25NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1 INCHIAUX=CLSKRRFGIZCINS-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116364 SCANS=13930 52.927341 4805.0 55.49234 4281.0 57.56015 3746.0 58.065361 7104.0 58.484531 3718.0 75.044098 19265.0 86.060181 19439.0 162.770844 4077.0 165.069321 5542.0 177.068863 5314.0 178.077682 18493.0 179.08606 33870.0 181.064316 6034.0 181.100693 4976.0 182.071854 4719.0 183.446793 3902.0 189.070221 15912.0 190.077271 8470.0 191.085617 59951.0 193.065094 7138.0 193.100952 21434.0 194.071991 16901.0 195.080612 60987.0 196.087875 29022.0 197.059662 4783.0 202.077789 18523.0 203.085281 37670.0 205.064102 25425.0 205.101181 7071.0 206.073257 29506.0 207.0802 121323.0 208.087891 86344.0 209.060226 7005.0 209.095993 61348.0 210.067307 18028.0 211.075073 9942.0 211.111389 30007.0 212.082397 16550.0 217.064056 6622.0 218.072006 45944.0 219.080261 125405.0 220.052002 4781.0 220.088165 111786.0 221.059128 16837.0 221.07077 5274.0 221.096069 122436.0 222.066605 30704.0 222.103592 8195.0 223.075592 66527.0 223.111465 98437.0 224.082794 181038.0 225.091629 39721.0 227.106628 102418.0 231.080124 32143.0 232.087692 27068.0 233.059921 20132.0 233.095642 111567.0 234.067673 48484.0 234.1035 19281.0 235.075134 220666.0 236.082855 250991.0 237.052994 4730.0 237.058701 4736.0 237.090546 158939.0 237.117538 7402.0 238.063156 18557.0 238.097321 40280.0 239.106232 317375.0 240.077988 42814.0 241.085159 4622.0 245.060745 6189.0 246.06665 25627.0 247.075058 175848.0 248.082535 68652.0 248.107239 8156.0 249.058075 10326.0 249.090408 244603.0 249.1147 18481.0 250.065811 6222.0 250.098373 89453.0 250.125214 6319.0 251.070953 48303.0 251.106186 479456.0 252.077713 114951.0 252.11348 34374.0 253.055435 5455.0 253.08551 59850.0 253.121063 19037.0 255.101181 151445.0 259.074982 19972.0 260.083618 7923.0 261.058289 6318.0 261.089905 140253.0 261.117767 9985.0 262.062256 76713.0 262.098145 110575.0 263.069794 148456.0 263.105804 135807.0 264.077301 112199.0 264.111389 47115.0 265.051453 14238.0 265.085052 154008.0 265.112915 36270.0 266.06192 9169.0 266.093079 88369.0 267.101044 590057.0 268.072144 31843.0 268.103668 36197.0 269.115753 6834.0 273.055054 5945.0 273.088409 7529.0 274.062286 9083.0 275.070282 30492.0 275.100098 6198.0 276.0737 9322.0 276.105072 28772.0 277.047729 5084.0 277.056335 6007.0 277.084473 472202.0 278.092468 156348.0 279.100983 1059629.0 280.072327 89942.0 280.108551 64366.0 280.13501 4050.0 281.080383 133941.0 281.116852 155713.0 282.091125 16793.0 282.124329 393853.0 283.096069 362026.0 288.101898 7938.0 289.085052 430982.0 290.056519 18034.0 290.086456 6645.0 290.119659 32231.0 291.064087 41698.0 291.09964 52678.0 291.131561 7440.0 292.07074 30104.0 292.102631 70579.0 292.133911 14467.0 293.07959 44616.0 293.114594 307037.0 294.090607 34062.0 294.124329 713640.0 295.096069 1624791.0 295.128632 72676.0 296.103607 24271.0 297.112061 18669.0 298.119598 150019.0 299.09201 8098.0 301.109467 21117.0 302.080902 15927.0 302.116119 7061.0 303.093842 7250.0 304.097168 146454.0 304.133575 10920.0 305.075012 185356.0 305.11264 28997.0 306.082428 6090.0 306.112915 63800.0 307.09552 753989.0 308.094086 25361.0 308.131653 497129.0 309.073364 8812.0 309.110413 91425.0 310.083069 33893.0 310.119171 388779.0 311.090576 315705.0 311.120117 15065.0 313.10553 55743.0 313.143188 164211.0 318.112457 92000.0 319.124542 100418.0 320.093109 108128.0 320.128113 155850.0 321.103912 71658.0 322.109161 53204.0 322.149628 14075.0 323.090759 938817.0 323.124237 36333.0 324.123047 5051.0 324.15979 86040.0 325.143005 354375.0 326.108124 58806.0 332.128235 24997.0 333.134979 6541.0 334.105713 120435.0 334.143738 231580.0 335.113556 242545.0 335.152039 41356.0 336.122314 1130973.0 337.104797 68487.0 338.11438 124292.0 341.137634 332048.0 348.11972 6508.0 350.137878 268316.0 351.146332 50030.0 352.115265 5951.0 352.155762 58347.0 353.137665 2566653.0 354.133759 25191.0 356.183472 79303.0 364.154938 18827.0 366.169373 2490455.0 368.149841 27559.0 369.154785 21904.0 384.179993 2767894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116365 PEPMASS=406.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6aS)-1,2,9,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-3-carbaldehyde CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)-c1c(OC)c(OC)c(C=O)c3c1C(C2)N(C)CC3 INCHI=InChI=1S/C22H25NO5/c1-23-7-6-13-15(11-24)21(27-4)22(28-5)20-14-10-18(26-3)17(25-2)9-12(14)8-16(23)19(13)20/h9-11,16H,6-8H2,1-5H3/t16-/m0/s1 INCHIAUX=CLSKRRFGIZCINS-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116365 SCANS=13931 73.940086 2578.0 92.359352 2553.0 94.749603 2284.0 100.07621 2202.0 107.891022 2504.0 195.07103 2506.0 208.990204 5132.0 209.009674 3174.0 406.161987 295872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116366 PEPMASS=252.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolyl)propan-1-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(CCCO)NCC2 INCHI=InChI=1S/C14H21NO3/c1-17-13-8-10-5-6-15-12(4-3-7-16)11(10)9-14(13)18-2/h8-9,12,15-16H,3-7H2,1-2H3 INCHIAUX=ATYQDEIGHYQNLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116366 SCANS=13932 55.05479 28220.0 67.054626 29747.0 69.070297 44508.0 70.065437 22024.0 71.049492 7083116.0 79.054482 282894.0 91.054268 141587.0 92.380722 25025.0 103.054108 102712.0 105.069839 276456.0 107.04882 42121.0 115.054024 111598.0 117.056953 46699.0 117.06987 157887.0 119.049042 34513.0 120.056328 38234.0 121.064583 333814.0 128.062149 111948.0 129.069672 428002.0 130.06517 96429.0 130.077362 23254.0 131.048767 145014.0 131.08522 197874.0 132.056976 114841.0 133.053146 37822.0 133.064529 358588.0 134.061966 24421.0 134.072357 128362.0 135.043304 40730.0 135.080444 150936.0 136.051392 109525.0 137.059448 163651.0 138.067123 212307.0 141.069305 83343.0 142.077438 196663.0 143.048782 113547.0 143.073761 42324.0 143.085403 258114.0 144.057037 171871.0 145.052811 57571.0 145.064621 849520.0 145.100723 49755.0 146.059799 78768.0 146.072327 158282.0 147.067596 82192.0 147.080475 148016.0 148.075333 132353.0 149.059494 141526.0 150.067307 961566.0 151.061401 46031.0 151.075058 1253771.0 152.082794 29066.0 153.068939 40171.0 154.077652 31286.0 155.085083 233168.0 157.064743 536963.0 157.101028 106432.0 158.072433 1138013.0 159.044556 189801.0 159.067963 61055.0 159.080276 1275683.0 160.053146 292764.0 160.075119 1236089.0 160.088211 1553978.0 161.059479 1140218.0 161.082535 310553.0 161.096451 126421.0 162.06691 86193.0 162.091217 75050.0 163.075363 296976.0 164.069916 94950.0 164.083511 72913.0 165.090851 6297020.0 169.064407 81522.0 170.072418 230659.0 170.096283 40297.0 171.063187 30316.0 171.080292 1357462.0 171.104553 91030.0 172.087784 120974.0 173.059723 879673.0 173.095871 1810996.0 174.067337 2271116.0 174.103912 578857.0 175.075073 1137538.0 175.111359 46690.0 176.083008 3112464.0 177.078751 42013.0 177.091492 331270.0 178.085846 85271.0 178.100067 25047.0 179.09317 104250.0 179.106796 95450.0 180.102112 20957.0 182.117294 2877649.0 184.087952 46180.0 185.095932 439956.0 186.103714 3328604.0 187.075058 1775413.0 187.096405 69360.0 188.082947 2191416.0 188.102921 69392.0 189.090683 7675732.0 190.098846 270127.0 191.106339 2669445.0 192.082092 20486.0 192.101364 116454.0 193.085373 82872.0 193.121292 36127.0 200.082977 24945.0 201.090622 166528.0 202.098679 2381133.0 202.121246 220531.0 203.10704 23368.0 203.129257 47961.0 205.122131 586215.0 215.105164 35933.0 217.122009 7029965.0 218.113815 21469.0 220.109116 1134763.0 220.131668 67221.0 221.139786 24490.0 234.14949 42890.0 235.132416 2869509.0 237.135986 106423.0 252.15892 22198218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116367 PEPMASS=320.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)benzimidazole-2-carbonitri le CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H13N3O3/c19-10-18-20-13-3-1-2-4-14(13)21(18)11-15(22)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9H,7-8,11H2 INCHIAUX=IHNONTUXJVUOEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116367 SCANS=13933 50.0154 2782.0 51.02354 15896.0 53.03904 70827.0 55.018311 18593.0 65.03894 6661.0 67.054588 12650.0 77.038841 53710.0 79.054451 19139.0 81.033546 4840.0 90.972366 2669.0 91.054321 215975.0 91.06086 6853.0 92.376701 3028.0 93.069901 226390.0 95.049011 28247.0 103.0541 88828.0 103.907494 2978.0 104.287514 2779.0 104.814293 2716.0 105.033363 138314.0 105.044693 12544.0 107.01284 11068.0 120.057182 3908.0 121.064659 478336.0 123.043869 393098.0 131.049072 127970.0 131.059235 4166.0 134.036758 4682.0 144.055984 12890.0 149.059586 3500276.0 156.055634 16242.0 157.063095 3675.0 163.038376 126940.0 177.054276 38326.0 208.086426 3828.0 253.735397 3122.0 320.102234 2157718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116368 PEPMASS=318.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)benzimidazole-2-carbonitri le CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H13N3O3/c19-10-18-20-13-3-1-2-4-14(13)21(18)11-15(22)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9H,7-8,11H2 INCHIAUX=IHNONTUXJVUOEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116368 SCANS=13934 73.966057 2388.0 82.413239 2858.0 104.304497 2336.0 105.041183 2648.0 112.985718 11049.0 113.98912 4302.0 136.208923 2687.0 136.235825 2736.0 142.040833 129453.0 155.048843 176645.0 212.12439 3109.0 234.066315 2839.0 235.049301 2977.0 258.642212 2384.0 263.046661 3658.0 290.057159 2969.0 318.088043 406693.0 563.13623 2464.0 613.893005 2561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116369 PEPMASS=342.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)benzimidazole-2-carbonitri le CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H13N3O3/c19-10-18-20-13-3-1-2-4-14(13)21(18)11-15(22)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9H,7-8,11H2 INCHIAUX=IHNONTUXJVUOEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116369 SCANS=13935 61.60434 2248.0 66.74221 2143.0 74.296082 2054.0 95.788887 2073.0 112.61982 2237.0 157.969299 2518.0 208.501862 7942.0 297.162048 2451.0 303.199646 3848.0 342.084076 95380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116370 PEPMASS=354.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-oxoethyl)benzimidazole-2-carbonitri le CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H13N3O3/c19-10-18-20-13-3-1-2-4-14(13)21(18)11-15(22)12-5-6-16-17(9-12)24-8-7-23-16/h1-6,9H,7-8,11H2 INCHIAUX=IHNONTUXJVUOEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116370 SCANS=13936 54.1031 1980.0 66.751411 2953.0 68.216377 2763.0 116.144203 2169.0 123.719292 2030.0 136.225159 2355.0 149.481293 2194.0 149.565704 2409.0 150.117798 2400.0 280.409973 2254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116371 PEPMASS=315.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)18-10(21)6-22-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LEWCSAKLEKFDBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116371 SCANS=13937 57.044971 4914.0 66.75074 3247.0 82.040398 4020.0 82.411888 3850.0 91.054291 13061.0 93.057243 3790.0 93.07 19174.0 93.181297 3898.0 94.039963 37198.0 97.764732 3122.0 99.001122 6714.0 105.069611 16918.0 108.080406 31206.0 108.985558 4156.0 109.051033 25076.0 109.373642 3557.0 119.035072 8470.0 120.080688 109331.0 120.821953 3452.0 121.05069 17802.0 122.058662 3621.0 126.011803 17033.0 131.073105 23409.0 136.061676 595315.0 137.045288 8440.0 138.011978 8362.0 139.007385 23067.0 146.045853 20366.0 146.060181 16191.0 148.061661 19544.0 148.075272 7090.0 151.006958 12826.0 153.022705 208956.0 154.007156 6406.0 156.022446 5014.0 163.00708 88713.0 164.056458 16551.0 166.01796 157038.0 166.033859 6306.0 167.02565 69848.0 168.033859 38545.0 179.410461 7845.0 180.0336 7629998.0 180.660522 6901.0 181.017487 48744.0 208.028519 3940193.0 297.091888 56451.0 315.101471 1859863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116372 PEPMASS=313.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)18-10(21)6-22-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LEWCSAKLEKFDBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116372 SCANS=13938 53.929722 2698.0 57.97224 3448.0 57.97517 66095.0 62.834679 2390.0 65.013939 19564.0 66.352539 2512.0 68.024849 4195.0 87.578262 2860.0 106.065727 14471.0 107.036118 6937.0 111.996948 4219.0 117.020264 12091.0 119.035858 3757.0 121.707458 2779.0 123.997131 5802.0 131.061081 91383.0 133.03923 13984.0 134.046997 88081.0 138.000183 47174.0 139.008148 59516.0 144.03093 12822.0 144.044693 4595.0 146.047058 23090.0 150.041855 30217.0 151.008026 166637.0 164.003265 126454.0 165.011078 766062.0 166.018951 1255016.0 172.026581 32285.0 178.018967 522393.0 180.034531 93265.0 185.082825 18155.0 190.739807 3104.0 197.082809 12445.0 206.013916 703724.0 209.599045 2940.0 212.093765 60961.0 239.104874 1464901.0 313.087708 996977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116373 PEPMASS=337.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)18-10(21)6-22-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LEWCSAKLEKFDBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116373 SCANS=13939 54.735901 2152.0 56.222 2372.0 70.583809 2595.0 84.959587 3531.0 92.3927 3089.0 104.301308 2871.0 148.673325 2352.0 158.044312 2627.0 166.549377 2855.0 230.010513 24766.0 285.580383 2540.0 337.083496 1369990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116374 PEPMASS=627.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6OS/c1-8-2-4-9(5-3-8)18-10(21)6-22-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LEWCSAKLEKFDBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116374 SCANS=13940 70.253647 2905.0 77.593857 3004.0 85.739594 3043.0 99.032379 2929.0 103.028427 2709.0 109.637047 2730.0 110.402412 2728.0 131.060806 3479.0 151.009048 3347.0 156.005676 2947.0 165.011887 27690.0 166.019012 46553.0 178.018723 23558.0 193.728104 2715.0 206.014389 29095.0 221.727203 2659.0 239.105103 57706.0 313.087555 120176.0 423.618256 3500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116375 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 8-methoxy(1,2,3,4-tetrahydroquinolyl) ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCCc3cccc(OC)c32)cc1OC INCHI=InChI=1S/C19H21NO4/c1-22-15-10-9-14(12-17(15)24-3)19(21)20-11-5-7-13-6-4-8-16(23-2)18(13)20/h4,6,8-10,12H,5,7,11H2,1-3H3 INCHIAUX=YVBIFIXUDZJJSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116375 SCANS=13941 50.015511 6476.0 51.023289 9910.0 53.039059 41670.0 55.018459 5048.0 57.727001 3343.0 62.032921 3139.0 65.038879 36735.0 66.046761 48712.0 67.054413 7099.0 68.025963 6549.0 68.997414 54451.0 69.033913 24824.0 75.044296 11895.0 77.038788 21393.0 79.017677 23879.0 79.054398 290837.0 79.30304 3198.0 81.033524 21501.0 81.070023 62413.0 83.049026 14733.0 85.028343 5167.0 86.780037 3228.0 91.054077 18637.0 92.025871 7157.0 94.03524 5433.0 94.041344 137053.0 95.01252 7371.0 95.049187 35347.0 97.028183 15909.0 98.03624 60191.0 101.719063 3315.0 104.272293 3897.0 105.033417 39234.0 105.04454 12244.0 106.064758 4246.0 107.012657 5346.0 107.049088 32751.0 108.853302 4160.0 109.028297 116750.0 109.064636 178929.0 110.035873 5173.0 111.007423 56427.0 121.028023 30878.0 122.036034 233221.0 126.030983 161023.0 130.064545 4084.0 131.072067 3759.0 134.059952 26439.0 135.043716 6257.0 137.023056 17067.0 137.059387 14030.0 138.030914 4805.0 141.054306 48636.0 147.067688 4751.0 148.075394 6876.0 154.02562 22124.0 155.070129 234041.0 155.084671 7526.0 162.054733 87363.0 162.090851 91600.0 165.054367 10246092.0 165.605072 3798.0 166.058884 3872.0 172.075043 4369.0 175.062256 41250.0 190.085907 178871.0 208.035751 7736.0 210.114731 3109.0 233.58783 3820.0 252.065079 7082.0 320.307098 3720.0 328.153412 1160422.0 407.63623 4158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116376 PEPMASS=350.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 8-methoxy(1,2,3,4-tetrahydroquinolyl) ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCCc3cccc(OC)c32)cc1OC INCHI=InChI=1S/C19H21NO4/c1-22-15-10-9-14(12-17(15)24-3)19(21)20-11-5-7-13-6-4-8-16(23-2)18(13)20/h4,6,8-10,12H,5,7,11H2,1-3H3 INCHIAUX=YVBIFIXUDZJJSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116376 SCANS=13942 61.667721 2559.0 92.374443 2957.0 103.955109 2842.0 136.197174 3798.0 147.516159 2830.0 157.954926 2693.0 170.057526 11308.0 209.052811 9439.0 335.112549 4247.0 344.735901 3068.0 350.135468 3252464.0 368.143707 11247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116377 PEPMASS=308.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C20H21NO2/c1-2-3-11-17-19(22)16-12-7-8-13-18(16)21(20(17)23)14-15-9-5-4-6-10-15/h4-10,12-13,22H,2-3,11,14H2,1H3 INCHIAUX=UGORMPYEOUOURD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116377 SCANS=13943 60.549702 2685.0 60.748539 2948.0 61.089069 2725.0 65.038979 132897.0 89.038803 4703.0 90.829803 3206.0 91.054367 5430711.0 92.395042 3340.0 104.305496 4489.0 109.458076 3893.0 132.044342 12805.0 132.080246 4693.0 146.060242 4219.0 150.055496 6717.0 174.055023 47532.0 188.070023 23784.0 210.09227 6095.0 212.107239 3731.0 216.101364 3419.0 230.117294 69985.0 243.103424 3721.0 308.163971 1955318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116378 PEPMASS=306.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C20H21NO2/c1-2-3-11-17-19(22)16-12-7-8-13-18(16)21(20(17)23)14-15-9-5-4-6-10-15/h4-10,12-13,22H,2-3,11,14H2,1H3 INCHIAUX=UGORMPYEOUOURD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116378 SCANS=13944 50.136959 1977.0 82.575287 2516.0 83.862328 2652.0 92.422653 2805.0 104.336166 3347.0 166.656128 2495.0 172.040466 266937.0 186.056076 592172.0 200.071426 11165.0 205.03801 11580.0 214.087494 3433.0 250.087662 2689.0 262.087982 4228.0 263.093811 4122.0 266.497559 2646.0 271.981354 2771.0 273.66217 2348.0 295.083252 3650.0 306.149933 785289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116379 PEPMASS=330.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C20H21NO2/c1-2-3-11-17-19(22)16-12-7-8-13-18(16)21(20(17)23)14-15-9-5-4-6-10-15/h4-10,12-13,22H,2-3,11,14H2,1H3 INCHIAUX=UGORMPYEOUOURD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116379 SCANS=13945 58.75526 2396.0 61.27491 2274.0 67.018219 5184.0 68.049889 4291.0 69.033997 3093.0 73.973167 2654.0 82.065407 40071.0 83.07296 5442.0 85.028618 20313.0 86.060333 12652.0 91.054413 5145.0 93.070198 4004.0 98.984253 2638.0 104.31147 2712.0 110.059937 36962.0 111.068024 5179.0 121.064667 14667.0 138.055527 3209.0 151.038757 10314.0 156.06543 9887.0 163.112091 4463.0 237.272751 2486.0 246.148193 26166.0 330.14209 513158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116380 PEPMASS=613.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-butyl-4-hydroxy-1-benzylhydroquinolin-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O INCHI=InChI=1S/C20H21NO2/c1-2-3-11-17-19(22)16-12-7-8-13-18(16)21(20(17)23)14-15-9-5-4-6-10-15/h4-10,12-13,22H,2-3,11,14H2,1H3 INCHIAUX=UGORMPYEOUOURD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116380 SCANS=13946 55.434189 2756.0 60.560989 3448.0 73.984367 3446.0 83.786324 2558.0 93.650742 2931.0 104.324738 2850.0 116.536667 3080.0 154.973022 3331.0 172.040558 11738.0 186.056076 23411.0 208.196838 3018.0 306.15033 38948.0 587.472229 3154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116381 PEPMASS=383.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonyl)-8-1,2,3,4-tetrahydroquinoly loxy]ethyl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCOc1cccc2c1N(C(=O)c1ccc3c(c1)OCO3)CCC2 INCHI=InChI=1S/C21H22N2O5/c1-14(24)22-9-11-26-18-6-2-4-15-5-3-10-23(20(15)18)21(25)16-7-8-17-19(12-16)28-13-27-17/h2,4,6-8,12H,3,5,9-11,13H2,1H3,(H,22,24) INCHIAUX=JWOOHURJMRFMRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116381 SCANS=13947 53.002701 33945.0 55.018372 30920.0 65.039047 136387.0 67.018356 12671.0 68.997528 103902.0 71.01313 4404.0 86.060303 1716925.0 95.012802 102514.0 98.614868 3039.0 109.028419 5543.0 125.02314 33539.0 131.049194 13446.0 137.02327 3549.0 139.039062 18690.0 148.075653 175281.0 148.089081 6747.0 149.023361 3765720.0 157.959045 3410.0 176.107025 502842.0 192.06543 19560.0 216.235245 3207.0 217.133331 49576.0 298.107056 226739.0 341.147858 5066.0 383.159546 79021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116382 PEPMASS=405.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonyl)-8-1,2,3,4-tetrahydroquinoly loxy]ethyl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCOc1cccc2c1N(C(=O)c1ccc3c(c1)OCO3)CCC2 INCHI=InChI=1S/C21H22N2O5/c1-14(24)22-9-11-26-18-6-2-4-15-5-3-10-23(20(15)18)21(25)16-7-8-17-19(12-16)28-13-27-17/h2,4,6-8,12H,3,5,9-11,13H2,1H3,(H,22,24) INCHIAUX=JWOOHURJMRFMRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116382 SCANS=13948 86.060211 41942.0 90.438423 2511.0 136.206863 3400.0 139.579132 2543.0 142.818268 2408.0 170.057556 102189.0 172.693176 2991.0 185.384995 3546.0 252.066681 3379.0 280.09613 63092.0 319.081299 4962.0 320.08844 48110.0 336.378204 3372.0 355.785889 2751.0 365.146851 3418.0 405.141785 2191241.0 409.557373 3459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116383 PEPMASS=341.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-{1-[(2-fluorophenyl)methyl](1,2,4-triazol-3 -yl)}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ncn(Cc2ccccc2F)n1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H13FN4O3/c18-13-4-2-1-3-12(13)8-22-9-19-17(21-22)20-16(23)11-5-6-14-15(7-11)25-10-24-14/h1-7,9H,8,10H2,(H,20,21,23) INCHIAUX=CUYQDJPPXRQCNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116383 SCANS=13949 53.00267 7845.0 54.418991 3104.0 55.018341 17387.0 57.01405 17498.0 59.02964 4298.0 63.023369 14998.0 65.038986 45956.0 67.01844 4445.0 68.99736 41015.0 70.065407 4287.0 70.106354 3648.0 71.233833 3292.0 83.029343 221259.0 89.038551 16879.0 91.509483 3658.0 95.01281 32701.0 101.804207 3709.0 103.083382 3884.0 108.749336 3455.0 109.044746 7545970.0 109.341331 5706.0 111.029877 28270.0 121.044884 5709.0 122.039429 5387.0 125.023071 6833.0 128.049484 19526.0 134.059921 5813.0 139.03804 4742.0 148.038956 11976.0 148.055176 4306.0 149.023224 1647959.0 150.070831 27141.0 162.055084 3340.0 167.052246 3531.0 175.049957 48263.0 199.055283 4530.0 219.06749 26178.0 257.061005 14173.0 257.11203 3753.0 295.074005 7886.0 323.093018 179741.0 339.478699 3495.0 341.10379 3129201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116384 PEPMASS=363.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-{1-[(2-fluorophenyl)methyl](1,2,4-triazol-3 -yl)}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ncn(Cc2ccccc2F)n1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H13FN4O3/c18-13-4-2-1-3-12(13)8-22-9-19-17(21-22)20-16(23)11-5-6-14-15(7-11)25-10-24-14/h1-7,9H,8,10H2,(H,20,21,23) INCHIAUX=CUYQDJPPXRQCNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116384 SCANS=13950 54.345711 3244.0 57.453339 3155.0 57.885059 2707.0 90.946259 3162.0 274.327301 3556.0 356.797028 3241.0 361.294647 4651.0 362.07666 3785.0 363.085541 7125960.0 364.887848 4799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116385 PEPMASS=349.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl piperidyl ketone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCCCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C22H24N2O2/c1-16-19-14-18(26-15-17-8-4-2-5-9-17)10-11-20(19)23-21(16)22(25)24-12-6-3-7-13-24/h2,4-5,8-11,14,23H,3,6-7,12-13,15H2,1H3 INCHIAUX=RZWKDAXOIBXQGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116385 SCANS=13951 53.002621 4525.0 60.765362 2783.0 66.219353 3133.0 67.054787 5889.0 69.070267 456423.0 70.065514 11517.0 75.062508 2473.0 80.724693 3224.0 84.081123 28457.0 86.096603 166846.0 91.054337 102216.0 93.057167 3727.0 102.07959 2566.0 104.049248 16829.0 107.036591 6247.0 112.075638 511912.0 117.057152 11076.0 132.044556 26881.0 136.22998 2867.0 138.739471 3205.0 144.044296 5821.0 145.051987 60336.0 152.035583 3291.0 160.039185 589651.0 161.046585 14373.0 161.06134 2926.0 173.047012 1113847.0 191.084488 3135.0 193.088547 3911.0 208.112198 17932.0 217.088074 3784.0 218.096405 6636.0 220.631134 2827.0 221.082474 3718.0 235.098206 3695.0 236.10643 24934.0 264.101532 1612107.0 349.190277 366017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116386 PEPMASS=697.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl piperidyl ketone CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCCCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C22H24N2O2/c1-16-19-14-18(26-15-17-8-4-2-5-9-17)10-11-20(19)23-21(16)22(25)24-12-6-3-7-13-24/h2,4-5,8-11,14,23H,3,6-7,12-13,15H2,1H3 INCHIAUX=RZWKDAXOIBXQGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116386 SCANS=13952 53.002869 18301.0 66.752228 4566.0 67.054604 29406.0 67.440063 4264.0 69.034027 5126.0 69.070267 1404380.0 70.028923 6057.0 70.0653 33256.0 84.081017 116392.0 86.096626 538961.0 89.038872 5061.0 90.046501 5904.0 91.054314 262742.0 92.390297 5181.0 93.05722 5207.0 101.657921 4281.0 104.049423 34573.0 106.221367 4844.0 107.036079 4513.0 112.075653 1611102.0 117.057137 30103.0 132.044144 50816.0 136.228928 6280.0 144.044769 15481.0 145.051987 128366.0 160.039215 1070156.0 161.046844 20827.0 166.077408 5185.0 167.085495 5592.0 173.047012 3169063.0 181.100815 5457.0 190.049393 5818.0 191.086182 7199.0 193.088638 18032.0 194.095993 6312.0 207.103561 6858.0 208.112106 58575.0 218.095474 24195.0 218.332535 4901.0 221.083893 10213.0 235.098892 27755.0 236.106674 82934.0 246.091309 9574.0 249.077911 8735.0 264.101562 5575041.0 339.310699 4553.0 349.19046 4687374.0 350.93454 5324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116387 PEPMASS=268.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 INCHI=InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 INCHIAUX=VMWNQDUVQKEIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116387 SCANS=13953 58.065639 27237.0 66.407822 20222.0 70.25985 21594.0 73.948387 23928.0 89.693703 19703.0 92.370628 21492.0 109.556328 18216.0 136.203033 28685.0 160.157532 20058.0 165.069717 125446.0 167.084991 46262.0 177.069641 200465.0 178.076889 23874.0 179.086105 205818.0 189.069641 705698.0 190.048904 31062.0 190.07756 2323400.0 191.085236 44515436.0 193.100876 29713.0 195.080002 44108.0 201.069794 305942.0 202.077179 240123.0 205.064621 799206.0 207.080841 299077.0 209.095581 85105.0 218.07222 625245.0 219.080124 27025588.0 225.091263 110157.0 229.075775 621025.0 233.09549 28041.0 237.090515 26166598.0 268.13266 26865854.0 283.513916 27538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116388 PEPMASS=266.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 INCHI=InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 INCHIAUX=VMWNQDUVQKEIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116388 SCANS=13954 61.987881 6120.0 66.752357 2796.0 136.230011 4631.0 167.086838 15542.0 179.086472 17823.0 194.073196 4440.0 195.081802 6329.0 208.054626 3387.0 209.970627 4001.0 211.039734 4422.0 220.672409 3136.0 222.068756 109337.0 223.07666 1517374.0 233.085205 3124.0 235.077164 11430.0 236.04805 11784.0 236.070526 8628.0 237.055817 40997.0 240.044098 3453.0 248.071747 34991.0 249.079895 38321.0 250.087509 97017.0 251.095932 5629.0 254.058563 99183.0 256.075256 4545.0 264.102783 30675.0 266.118927 2734065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116389 PEPMASS=533.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 INCHI=InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3 INCHIAUX=VMWNQDUVQKEIOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116389 SCANS=13955 51.692791 2252.0 60.12331 2441.0 66.751511 2847.0 67.631302 2669.0 69.64994 2385.0 73.9646 2974.0 100.664543 2435.0 136.227707 2907.0 188.183563 2470.0 194.682205 2543.0 223.075424 3126.0 227.516434 2916.0 244.035934 2422.0 266.119781 19394.0 266.147644 2714.0 276.606659 2425.0 439.919678 2956.0 512.777161 2695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116390 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL357497 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 INCHIAUX=QEVHRUUCFGRFIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116390 SCANS=13956 50.01564 7373.0 53.039139 23888.0 55.018261 22361.0 55.054691 10660.0 56.04998 62747.0 58.06572 8094.0 65.039032 95392.0 66.046783 28521.0 66.729553 6127.0 67.018356 6209.0 67.05471 78556.0 68.026016 13073.0 68.049873 37749.0 68.99749 7754.0 69.033836 24498.0 70.065437 58326.0 71.049477 132437.0 75.044441 89677.0 77.039017 20258.0 78.046837 20951.0 79.054497 518935.0 80.049759 105145.0 80.062363 6348.0 81.033699 267585.0 81.058037 6965.0 81.070129 260930.0 82.041634 11896.0 82.065422 45463.0 83.012779 5539.0 83.049316 30499.0 85.028633 45322.0 85.06501 11565.0 91.054314 356072.0 92.026131 25084.0 92.049553 26006.0 93.033546 36664.0 93.051376 5908.0 93.057449 32718.0 93.069687 47611.0 94.041351 92224.0 94.065193 214613.0 95.049156 99125.0 96.05703 192990.0 97.028679 7175.0 97.064529 54402.0 98.036568 6865.0 99.044197 9751.0 101.059921 30307.0 102.054947 7594.0 103.054268 68153.0 104.048828 7579.0 105.033524 33067.0 105.044533 8889.0 105.069893 87695.0 106.040993 6851.0 106.064949 117152.0 107.049088 70359.0 107.072693 48991.0 107.085533 6469.0 108.056847 130545.0 108.080963 71943.0 109.028381 55220.0 109.064743 425447.0 111.043953 211155.0 111.080292 112397.0 112.07547 7784.0 113.023438 76219.0 113.059547 80767.0 115.054092 205944.0 116.062233 60830.0 117.05706 79531.0 117.069794 138617.0 118.041473 6911.0 118.064941 157641.0 118.989143 5291.0 119.048981 28686.0 119.07325 10025.0 119.085358 30684.0 120.080681 177830.0 121.028313 56675.0 121.064728 130039.0 122.036171 287884.0 122.072243 29012.0 123.044029 29904.0 123.080162 58449.0 124.051826 495419.0 124.075417 22799.0 125.059181 10987.0 126.09156 9233.0 127.039284 8293.0 128.046707 144336.0 128.061676 32302.0 129.069504 78648.0 130.065018 271785.0 130.076157 10032.0 131.04985 49871.0 131.072937 779059.0 131.085052 56797.0 132.044022 25066.0 132.056824 61079.0 132.080704 306933.0 133.052231 26384.0 133.064789 43912.0 133.088501 9125.0 134.060074 43070.0 135.044235 46816.0 135.07991 60530.0 136.075653 58254.0 137.023041 100775.0 137.059021 51371.0 139.075272 855236.0 141.018127 144596.0 141.054886 22656.0 142.06514 145664.0 143.049362 34890.0 143.072815 878216.0 144.058044 55158.0 144.080673 356121.0 145.052124 39257.0 145.064789 47845.0 145.088364 89715.0 146.060074 114124.0 146.072372 10342.0 146.096313 49159.0 147.067612 95518.0 147.080399 279716.0 148.075607 252530.0 149.059692 103234.0 149.082962 6587.0 149.095444 11924.0 150.09137 49876.0 151.038544 108609.0 151.075516 9569.0 152.046677 1045124.0 154.063629 52728.0 155.034622 8715.0 155.048904 20832.0 155.072479 25718.0 156.041611 278227.0 156.080338 44238.0 157.088821 52918.0 158.059906 103743.0 158.072922 14350.0 158.096191 25781.0 159.06778 2038913.0 159.079285 72470.0 159.958771 6477.0 160.075546 628673.0 161.060394 67967.0 161.083313 249848.0 161.097855 12617.0 162.090988 145194.0 163.075134 27964.0 163.09935 19350.0 164.07103 11930.0 164.106735 59717.0 165.05394 7115.0 166.086273 11698.0 167.07077 43086.0 168.080658 26658.0 169.087845 44131.0 170.059433 54422.0 171.067276 29684.0 172.075348 149349.0 173.083344 284903.0 174.091263 7787919.0 175.075668 54911.0 175.099609 11006.0 176.069427 7925.0 176.106979 69148.0 178.085785 64034.0 179.069901 29565.0 180.041061 21222.0 180.08046 12088.0 181.087479 39194.0 182.060013 12460.0 182.096466 13155.0 183.067368 24229.0 183.104874 8279.0 184.036682 91061.0 184.075775 101112.0 185.082657 184627.0 186.09137 271215.0 187.079376 8582.0 187.099335 97713.0 188.070786 7797.0 188.106979 275664.0 189.078323 11889.0 190.085678 87767.0 191.094437 5947.0 192.101669 334848.0 193.087616 30961.0 195.065079 7161154.0 196.075287 31825.0 197.083572 69772.0 198.091385 164329.0 199.084473 49196.0 199.099564 75421.0 200.089981 8525.0 200.107605 236209.0 201.100815 71625.0 202.08609 7816.0 204.080688 12824.0 204.101593 188818.0 205.08815 9425.0 206.096558 8318.0 206.11705 13552.0 206.91626 5944.0 207.102982 30040.0 208.076202 10415.0 209.082779 22180.0 210.091537 97924.0 210.112488 9502.0 211.099442 62815.0 212.110184 73168.0 213.101089 48820.0 214.108246 70942.0 215.117325 105406.0 216.102661 7942.0 217.08844 11900.0 218.097092 13165.0 219.105942 7981.0 220.077225 6898.0 221.083191 24475.0 222.09082 56803.0 222.112762 28898.0 223.101105 49043.0 224.106476 136454.0 224.128448 90297.0 225.101196 11554.0 226.085709 10517.0 226.124084 49274.0 227.11702 105383.0 228.125 8911.0 229.131912 5690.0 230.095749 10025.0 231.10405 20723.0 232.074295 12385.0 232.113892 6021.0 233.082626 10750.0 233.119537 12966.0 234.090408 62792.0 235.09845 53590.0 236.105484 72825.0 236.128723 238597.0 237.113632 60506.0 238.084442 8372.0 238.123978 109905.0 239.114105 49928.0 242.117172 8240.0 243.10173 8488.0 244.112274 11302.0 245.119843 25710.0 246.090576 46130.0 247.09874 75922.0 248.106384 124148.0 249.112274 36604.0 250.085083 9697.0 250.1203 77288.0 251.117157 219874.0 252.131714 9589.0 253.133408 82248.0 257.120636 20537.0 258.091827 23889.0 259.09967 12795.0 260.106934 83467.0 261.114502 91450.0 262.088898 8800.0 262.122162 158980.0 263.126801 25582.0 264.100098 25395.0 264.129944 45766.0 265.133209 170779.0 266.141327 42680.0 267.149445 21446.0 272.104706 10487.0 273.114563 58500.0 274.086487 20995.0 274.122253 97535.0 275.128387 25545.0 276.102081 25540.0 276.138031 142373.0 277.140686 35253.0 278.116425 19814.0 278.150452 9785.0 279.116913 10165.0 279.150299 10201.0 280.130737 8444.0 286.086609 8796.0 286.119751 9597.0 287.129974 6503.0 288.101227 8771.0 288.137848 83624.0 289.108673 23750.0 289.140076 11206.0 290.116608 32624.0 290.14798 9955.0 291.148438 31934.0 294.111389 5662.0 302.118073 6521.0 304.130157 58285.0 305.165466 43400.0 306.111176 18355.0 308.127136 13181.0 308.165222 11679.0 316.132111 25726.0 318.141174 7496.0 320.127319 22651.0 333.161774 43291.0 336.159515 79042.0 337.19046 11756.0 348.158234 29695.0 349.154449 22763.0 350.161621 62135.0 365.18515 305802.0 366.167816 7736.0 367.165802 8560.0 368.18689 22257.0 380.18161 7920.0 381.180573 12917.0 382.187866 24881.0 397.211456 1563376.0 413.204163 21576.0 434.181335 21509.0 436.194672 88531.0 448.195587 316967.0 497.622375 6429.0 577.253174 110161.0 591.269714 8347.0 592.253601 13439.0 594.256104 29452.0 609.279419 7893899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116391 PEPMASS=653.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL357497 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 INCHIAUX=QEVHRUUCFGRFIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116391 SCANS=13957 50.05294 3127.0 50.092701 4324.0 52.468689 3286.0 53.42902 3425.0 57.097881 3429.0 60.196781 2838.0 65.003029 30778.0 67.018417 5364.0 68.997902 3416.0 71.174156 3802.0 81.034271 15497.0 93.03476 6055.0 95.013657 20559.0 96.992943 3925.0 97.029327 6180.0 97.589844 3216.0 109.029472 22042.0 110.001312 26674.0 111.00914 4939.0 112.986717 5469.0 120.993027 48462.0 123.008217 34750.0 123.045471 6757.0 124.988312 3628.0 125.024353 19967.0 125.995949 27284.0 127.003372 3896.0 136.226807 3756.0 136.988297 6394.0 137.024414 192037.0 137.06073 5607.0 137.995697 41175.0 139.003464 17308.0 141.019318 14557.0 153.019211 87723.0 153.055649 299586.0 153.990891 14585.0 155.035065 47317.0 166.999191 13372.0 168.041748 9904.0 169.014694 7948.0 181.014618 51807.0 182.022308 21109.0 185.072235 5963.0 196.038162 23915.0 197.045593 35228.0 197.071075 14065.0 198.080673 17254.0 211.061249 208161.0 212.019501 3553.0 235.086487 7608.0 236.095306 18873.0 249.10434 13967.0 280.985046 3950.0 287.119659 4529.0 316.123077 13328.0 348.148193 5775.0 380.174225 40469.0 475.343018 3892.0 577.221924 13742.0 592.242249 86207.0 607.266541 1583200.0 608.271118 8055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116392 PEPMASS=607.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL357497 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 INCHIAUX=QEVHRUUCFGRFIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116392 SCANS=13958 59.984718 3391.0 65.002899 130753.0 65.039223 3675.0 67.018623 27318.0 68.997803 8628.0 69.03434 5454.0 77.231697 3556.0 81.03447 53916.0 82.005783 13793.0 83.013649 7879.0 92.392441 5633.0 93.034653 34542.0 95.013817 61789.0 96.992943 26552.0 97.029518 35952.0 98.000771 4283.0 99.008957 15432.0 107.050209 7149.0 108.022217 3799.0 109.029663 84948.0 110.001022 92974.0 111.009003 26039.0 112.987831 18778.0 120.993187 144701.0 121.029503 21896.0 122.001007 15232.0 123.008827 109869.0 123.045403 37758.0 124.016373 7554.0 124.987862 25127.0 125.024521 81990.0 125.99601 134302.0 127.003563 18279.0 129.990799 5721.0 134.754669 3657.0 136.988724 34335.0 137.024506 631137.0 137.060959 22162.0 137.984528 7118.0 137.995895 142196.0 138.032089 14557.0 139.003906 50220.0 139.040207 8837.0 140.011032 18038.0 141.019455 61704.0 142.698105 3563.0 144.045135 19574.0 147.144272 3699.0 153.01944 310694.0 153.055786 933555.0 153.991058 73839.0 154.026688 4108.0 154.999359 3776.0 155.035004 143133.0 157.052963 20582.0 158.060928 9093.0 166.998642 39203.0 167.071518 21403.0 168.007034 6735.0 168.042755 57197.0 169.014633 50812.0 170.061356 28539.0 172.076614 4949.0 181.014389 204598.0 181.050827 5234.0 182.022034 64547.0 182.048492 4825.0 183.029816 16867.0 183.056458 17042.0 184.06398 23791.0 185.07222 28724.0 196.037857 84775.0 196.059509 6082.0 197.045563 80359.0 197.07193 32631.0 198.079834 85790.0 199.087021 8639.0 210.08046 6315.0 211.061386 666451.0 213.103424 4610.0 233.069626 4225.0 234.080139 16772.0 235.08754 56161.0 236.095413 64655.0 237.103317 18717.0 247.088211 5082.0 248.095749 7240.0 249.104004 61408.0 251.119431 8670.0 263.118042 6463.0 272.096558 17052.0 273.104584 16491.0 287.117523 28404.0 288.127563 7595.0 289.133606 8239.0 297.102356 4606.0 301.543823 3955.0 305.131836 7193.0 315.114563 35389.0 316.121765 34527.0 317.128601 5711.0 331.144073 15159.0 333.127045 14525.0 335.179413 7435.0 347.140259 17259.0 348.150299 16558.0 349.155182 17784.0 379.164307 6589.0 380.174805 87964.0 382.090302 3801.0 395.197113 16389.0 445.210541 6293.0 543.213013 15306.0 549.226379 4115.0 575.240784 14887.0 577.215027 58949.0 591.239075 7031.0 592.243347 949384.0 603.355591 4579.0 607.266724 3715876.0 608.266052 8534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116393 PEPMASS=631.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL357497 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3 INCHIAUX=QEVHRUUCFGRFIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116393 SCANS=13959 56.14632 2769.0 72.744133 2640.0 72.943916 3140.0 79.003632 2795.0 85.70298 3186.0 92.349907 3922.0 112.583351 3030.0 133.801239 3007.0 153.173874 3414.0 159.06813 4452.0 174.091461 25514.0 182.265472 3797.0 186.090408 3292.0 227.116989 27836.0 249.101044 6732.0 251.117889 34953.0 253.133301 4194.0 264.125397 13847.0 265.132904 18018.0 277.132355 15941.0 277.467651 2855.0 303.148163 16893.0 305.127258 16171.0 305.166138 14445.0 333.159271 45827.0 335.109833 41878.0 350.161835 14067.0 355.141998 13136.0 365.185242 96463.0 387.16684 88502.0 397.212769 16408.0 419.192841 85597.0 472.946686 3760.0 567.207825 56454.0 599.120972 5065.0 599.235474 515439.0 631.261536 983964.0 649.279236 3550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116394 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3'-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(O)cc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116394 SCANS=13960 56.965302 3233.0 61.540451 3513.0 65.039146 5663.0 66.579674 3135.0 67.842644 3343.0 68.997513 55711.0 69.033783 3880.0 81.033958 19247.0 82.386627 4537.0 82.391808 3224.0 89.039711 3321.0 92.364693 3599.0 92.371109 2997.0 95.01329 14249.0 105.069702 3279.0 109.028519 5427.0 111.043983 4927.0 118.041382 14822.0 127.039619 4648.0 128.175415 3488.0 133.06485 68914.0 135.043945 14163.0 137.023224 268952.0 147.135834 4189.0 153.069931 5391.0 155.033752 89879.0 158.073181 26500.0 159.043976 145787.0 169.064407 15390.0 170.073029 4042.0 171.081711 4392.0 181.064957 7224.0 186.066986 15158.0 186.938187 4505.0 197.059631 16048.0 198.067337 6597.0 199.07399 6327.0 201.05397 4426.0 201.091522 4036.0 209.059494 3433.0 209.852554 5475.0 225.05455 28840.0 226.062225 6924232.0 237.054291 13915.0 239.069473 5081.0 241.085205 48980.0 253.050903 5603.0 254.056931 1482681.0 267.064301 5140.0 269.080353 8744850.0 270.238708 4322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116395 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3'-methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(O)cc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116395 SCANS=13961 75.50016 2239.0 91.018768 13452.0 104.287354 2406.0 108.021507 5151.0 113.232391 2315.0 121.893387 2071.0 134.631546 2789.0 135.008713 39056.0 153.019653 24626.0 195.045471 9261.0 208.96077 5178.0 223.040085 34665.0 224.048447 19637.0 251.033051 3563.0 252.043167 265328.0 266.737885 2438.0 267.066711 211708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116396 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3'-methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(O)cc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116396 SCANS=13962 67.763817 2012.0 82.385193 2290.0 89.195389 2155.0 92.504173 2222.0 104.270119 2678.0 125.236794 2047.0 136.191605 2493.0 139.099091 2592.0 157.957703 2317.0 212.899017 2652.0 239.100052 2767.0 291.061981 134651.0 291.154785 11497.0 291.187958 2462.0 309.072845 3661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116397 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3'-methoxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3ccc(O)cc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3 INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116397 SCANS=13963 62.710781 2648.0 68.962646 2329.0 77.147079 3215.0 77.887321 2349.0 82.396637 2805.0 92.376846 3810.0 95.364937 2349.0 102.355042 3161.0 104.284714 3487.0 135.009003 5385.0 164.249283 2606.0 194.940231 2974.0 195.044617 18232.0 209.524384 2840.0 209.542633 3509.0 218.151154 2716.0 224.047897 98839.0 252.042938 193556.0 267.066315 266340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116398 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tomatidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1 INCHIAUX=XYNPYHXGMWJBLV-VXPJTDKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116398 SCANS=13964 55.054722 79973.0 56.049961 8671.0 57.034019 47853.0 57.07048 8265.0 58.06562 120790.0 59.74073 4867.0 61.23716 5304.0 63.587891 4204.0 65.03894 25262.0 67.054604 397616.0 68.049843 21351.0 69.033829 23053.0 69.070259 237826.0 70.065483 1951880.0 71.08577 10751.0 72.080978 19808.0 77.03891 7905.0 79.054466 494790.0 80.049713 26397.0 81.070107 712448.0 82.065483 35198.0 83.049309 28195.0 83.085716 86063.0 84.080772 38796.0 85.064888 10151.0 86.096527 76773.0 91.054329 430808.0 92.372467 7878.0 93.069977 670730.0 93.452591 5122.0 94.065193 39114.0 95.049149 69450.0 95.073021 40136.0 95.085602 669184.0 96.080879 177046.0 97.064713 64069.0 97.101288 23866.0 98.096451 106151.0 99.080421 29845.0 103.054352 5859.0 105.069847 1284670.0 107.085449 1037311.0 108.080383 17541.0 109.064491 34667.0 109.087959 24526.0 109.10112 453566.0 110.096527 11706.0 111.079712 5985.0 111.117149 5246.0 114.09127 369992.0 117.069778 169755.0 119.085487 813331.0 121.101067 513138.0 122.095833 26207.0 123.080109 55003.0 123.116638 146354.0 124.112007 855350.0 125.096077 23969.0 125.120171 8357.0 126.127647 1003322.0 127.111702 26968.0 128.060837 5457.0 129.069717 20706.0 131.085419 347980.0 133.101089 670768.0 135.11673 519758.0 136.112091 6289.0 137.095963 23907.0 137.132141 20907.0 138.12793 19254.0 143.085617 59112.0 144.093369 22174.0 144.137741 7940.0 145.101089 777724.0 147.116745 1582122.0 148.111954 23408.0 149.118881 12026.0 149.132355 329490.0 150.128235 58417.0 151.111649 122749.0 152.14296 25558.0 153.127808 6992.0 157.101151 86543.0 158.108322 5273.0 159.11676 1169878.0 161.132339 7579323.0 162.128143 23433.0 163.111481 219884.0 163.147171 42946.0 163.484375 5013.0 164.143341 130006.0 165.126663 39618.0 165.151291 6338.0 166.158615 21063.0 168.137451 6036.0 171.116684 125074.0 173.132355 653711.0 175.14801 100832.0 176.142181 7194.0 177.127823 34629.0 178.158752 25571.0 179.142776 7557.0 185.132477 225699.0 186.139862 27880.0 187.147873 201235.0 189.162979 44472.0 191.143265 19482.0 197.130417 8199.0 199.147888 360950.0 200.156418 8879.0 201.163467 62141.0 213.163589 233254.0 215.17926 163950.0 226.170929 25136.0 227.179352 105996.0 240.187653 21929.0 253.19165 8602.0 255.210251 1700678.0 273.220703 700533.0 303.415863 9846.0 356.29422 8711.0 396.327148 8878.0 398.340942 2195102.0 416.351471 14318196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116399 PEPMASS=318.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[3-(2H-benzo[d]1,3-dioxolen-5-ylcarbonylamino)pyrazolyl]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1ccc(=NC(=O)c2ccc3c(c2)OCO3)[nH]1 INCHI=InChI=1S/C15H15N3O5/c1-2-21-14(19)8-18-6-5-13(17-18)16-15(20)10-3-4-11-12(7-10)23-9-22-11/h3-7H,2,8-9H2,1H3,(H,16,17,20) INCHIAUX=KCPSTMNKSYWYPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116399 SCANS=13965 51.023472 6270.0 52.018768 14982.0 53.002731 26276.0 53.039089 4847.0 54.034321 48772.0 55.018341 28275.0 56.05006 6338.0 65.039032 144737.0 65.042809 7408.0 66.03421 6206.0 66.749229 3497.0 67.018204 6292.0 67.029167 3585.0 68.997467 95476.0 69.033882 3455.0 71.013 3917.0 79.029457 4873.0 81.044991 318729.0 93.03363 34924.0 95.012894 83630.0 95.049217 77045.0 97.039772 60157.0 98.592957 3667.0 107.390404 3103.0 109.028252 4152.0 111.044006 96645.0 121.028381 3860.0 122.034851 1011354.0 123.043968 81480.0 125.023369 23173.0 135.043961 40348.0 137.024368 3930.0 139.038971 20601.0 143.044907 6197.0 147.03157 16139.0 148.039307 153512.0 149.023285 4272148.0 168.040192 122317.0 196.071625 91217.0 214.060669 54115.0 226.060516 6155.0 231.373871 3627.0 244.028534 4748.0 244.071518 171076.0 272.066223 2346661.0 290.039307 7658.0 290.076782 240151.0 300.097412 926649.0 318.10791 3657947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116400 PEPMASS=340.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[3-(2H-benzo[d]1,3-dioxolen-5-ylcarbonylamino)pyrazolyl]acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1ccc(=NC(=O)c2ccc3c(c2)OCO3)[nH]1 INCHI=InChI=1S/C15H15N3O5/c1-2-21-14(19)8-18-6-5-13(17-18)16-15(20)10-3-4-11-12(7-10)23-9-22-11/h3-7H,2,8-9H2,1H3,(H,16,17,20) INCHIAUX=KCPSTMNKSYWYPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116400 SCANS=13966 57.6171 2907.0 58.82716 2711.0 59.482769 2827.0 66.823517 3318.0 73.085983 2662.0 73.965332 4265.0 83.369034 2666.0 84.959686 3342.0 97.860199 3127.0 122.522507 2813.0 165.054184 3512.0 166.323181 3213.0 171.338272 3829.0 182.707932 2852.0 183.22081 2582.0 266.054901 4062.0 279.392853 2858.0 312.058441 150691.0 340.090179 5915529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116401 PEPMASS=371.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(4-(2-thienyl)pyrimidin-2-ylthio)ethan -1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nccc(-c2cccs2)n1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14N2O3S2/c21-14(12-3-4-15-16(10-12)23-8-7-22-15)11-25-18-19-6-5-13(20-18)17-2-1-9-24-17/h1-6,9-10H,7-8,11H2 INCHIAUX=MZRUKYPBLUTZDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116401 SCANS=13967 51.023609 3179.0 53.039181 18950.0 55.01823 6163.0 60.68792 3440.0 63.660069 3182.0 65.03936 3538.0 67.018372 6649.0 67.054443 3525.0 68.997643 28491.0 69.033768 27124.0 70.995361 5035.0 71.990562 12320.0 73.964981 2962.0 77.039017 5369.0 79.017853 4295.0 79.054573 71095.0 91.05423 25961.0 93.070007 31599.0 95.012756 18462.0 95.049179 4989.0 97.010803 881599.0 98.005951 115292.0 103.054337 12128.0 105.03347 20268.0 107.012741 153993.0 109.010628 11676.0 109.451057 3358.0 113.0233 14253.0 118.681976 2996.0 121.010696 19992.0 121.020027 3407.0 121.064789 79538.0 122.017662 4353.0 123.044121 60187.0 131.049194 20645.0 135.044296 3292.0 136.021423 19368.0 136.05191 11881.0 139.038818 4927.0 148.021561 21514.0 149.029999 149899.0 149.059738 642252.0 153.054565 75284.0 157.996964 3747.0 161.017014 40138.0 161.071426 4565.0 163.038788 3131018.0 174.024612 57139.0 175.033646 3305.0 177.054825 27196.0 177.977997 15770.0 178.062149 7770.0 179.02739 107178.0 179.9935 27217.0 191.027832 7668.0 192.989334 11667.0 193.031525 7506.0 194.012985 3875.0 195.004501 32457.0 207.004532 1356158.0 208.012314 5510.0 220.053207 4158.0 233.901352 3544.0 234.999298 357349.0 242.896347 3702.0 243.00502 3698.0 248.048492 30482.0 253.043625 3417.0 268.262756 22273.0 269.02063 6460.0 297.014893 262851.0 329.039856 3802.0 347.195953 3518.0 353.041046 95161.0 371.051483 1998044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116402 PEPMASS=393.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(4-(2-thienyl)pyrimidin-2-ylthio)ethan -1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nccc(-c2cccs2)n1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14N2O3S2/c21-14(12-3-4-15-16(10-12)23-8-7-22-15)11-25-18-19-6-5-13(20-18)17-2-1-9-24-17/h1-6,9-10H,7-8,11H2 INCHIAUX=MZRUKYPBLUTZDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116402 SCANS=13968 73.961372 3758.0 84.780418 2674.0 90.769691 2614.0 99.818703 2498.0 149.023422 88010.0 149.036255 3216.0 150.027145 10481.0 157.989014 2428.0 393.033569 2965309.0 416.98642 4741.0 434.057983 10044.0 550.793152 2874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116403 PEPMASS=383.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-chlorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(Cl)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23ClN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=WRHWVCAYGJOCSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116403 SCANS=13969 50.63921 4394.0 53.64716 3344.0 55.38694 3087.0 55.854099 3248.0 56.049999 104938.0 57.05785 19240.0 58.06567 24945.0 61.734291 3663.0 63.02356 15514.0 65.038986 4387.0 65.247002 3289.0 66.046829 5619.0 68.04982 25373.0 69.045143 5335.0 69.876289 3571.0 70.065498 30390.0 71.060783 27816.0 71.073219 12944.0 72.283272 3279.0 82.052773 4565.0 82.065483 4459.0 83.060631 748613.0 84.068459 80906.0 85.076233 173538.0 86.732887 3429.0 87.091827 3799.0 88.885803 3293.0 89.038727 192402.0 89.044983 7006.0 90.046463 18298.0 91.054207 22587.0 97.076073 583733.0 98.083847 7142.0 98.771339 3849.0 98.99958 68348.0 99.09166 20759.0 103.054497 4303.0 105.070084 4896.0 115.054253 15524.0 117.069588 26664.0 119.085449 16758.0 121.06459 5777.0 122.072472 16947.0 125.015244 6422863.0 128.061676 6057.0 129.069763 19546.0 130.064926 28614.0 131.085266 45261.0 133.064743 6393.0 138.023193 24278.0 139.030746 8062.0 145.064728 290454.0 146.072739 17992.0 146.09639 5814.0 147.080078 46631.0 152.026276 19298.0 154.04158 48543.0 157.065033 18314.0 158.072784 4056.0 158.096115 5268.0 159.080383 150942.0 160.051865 20092.0 160.0755 6100.0 160.111542 5621.0 161.059799 33695.0 162.091599 7702.0 163.09935 74557.0 165.033981 5390.0 166.04155 63535.0 168.057358 679780.0 170.095673 7431.0 171.080322 6358.0 172.052582 7540.0 173.059433 46733.0 173.083771 20806.0 174.067902 59797.0 174.090927 38032.0 175.075439 36990.0 178.042542 5064.0 180.057373 22814.0 181.051102 11864.0 185.059906 4938.0 186.071045 3873.0 186.091461 15553.0 187.075699 16337.0 187.098663 6544.0 188.071228 8466.0 188.106781 247668.0 192.561676 4433.0 197.059128 5930.0 200.07106 15637.0 200.107208 7147.0 201.078201 24315.0 202.085007 28255.0 203.093918 48070.0 207.068314 19491.0 208.076233 14323.0 209.083954 54216.0 210.092285 21579.0 212.069351 5877.0 214.086365 49218.0 215.094803 15022.0 216.101776 1016223.0 221.085449 4655.0 228.101669 24277.0 229.133759 22548.0 230.117813 7031.0 240.102554 6277.0 255.112869 6366.0 257.127686 73282.0 258.136139 167114.0 269.073792 8882.0 383.151489 4551637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116404 PEPMASS=405.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-chlorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(Cl)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23ClN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=WRHWVCAYGJOCSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116404 SCANS=13970 52.784271 2176.0 68.561142 2336.0 69.224716 2418.0 104.28418 2843.0 109.074532 2253.0 118.648788 2305.0 119.321213 2824.0 149.521851 2242.0 152.074478 2244.0 153.571442 2326.0 405.133942 139428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116405 PEPMASS=372.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(1E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=Cc2ccc(OCC(=N)O)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H21NO6/c1-24-17-10-14(11-18(25-2)20(17)26-3)16(22)9-6-13-4-7-15(8-5-13)27-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+ INCHIAUX=WWRHWXVJUGUCBC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116405 SCANS=13971 50.01582 321324.0 53.03928 68889.0 58.029282 2315244.0 59.037109 2723210.0 65.039284 387800.0 67.054817 113199.0 70.163979 69038.0 75.02317 149238.0 77.038963 6371396.0 79.05452 355921.0 81.033913 304545.0 81.07029 92287.0 82.395798 66573.0 89.03878 132816.0 91.054451 4519945.0 92.376793 71538.0 95.049316 668236.0 96.057297 110321.0 101.039062 96818.0 102.046806 86804.0 103.054314 11448765.0 105.033623 6242135.0 105.045212 123505.0 105.070084 144861.0 107.049316 375828.0 108.057693 62406.0 109.028992 68557.0 109.064453 109441.0 114.184914 68733.0 115.054077 146217.0 117.03376 103174.0 118.041481 690442.0 118.065514 118331.0 119.049294 21558110.0 121.064873 247634.0 122.037117 103128.0 123.04467 88744.0 124.052277 145358.0 129.033447 921844.0 131.049316 27362500.0 133.028625 1907357.0 133.065308 501780.0 135.044189 100093.0 139.075928 449253.0 145.028381 386908.0 146.036407 12012340.0 146.059769 673954.0 146.582962 106800.0 147.044205 105736640.0 147.50972 70779.0 149.059845 374436.0 151.038071 110026.0 151.075241 725616.0 152.046936 625300.0 153.054855 259120.0 157.03978 12645880.0 158.036896 102960.0 158.06015 100062.0 159.04422 78354840.0 161.059998 381470.0 162.032822 73181.0 164.070969 78825.0 165.070114 92637.0 168.079208 112904.0 176.071335 661358.0 177.05481 2092974.0 177.070526 115083.0 181.064636 90587.0 184.931076 60714.0 187.038651 1665379.0 190.062225 642064.0 191.03363 146401.0 195.065216 2227514.0 195.083725 114583.0 196.087158 91299.0 197.096191 75719.0 204.065689 58253484.0 206.056625 94072.0 209.060532 81480.0 210.067062 107544.0 211.07457 105259.0 213.092178 75011.0 221.060455 131656.0 221.080887 853270.0 222.066177 83435.0 223.075577 151805.0 224.083145 338069.0 225.091614 154077.0 235.07489 118634.0 236.082901 117349.0 238.097824 72810.0 239.069885 243644.0 240.078323 82371.0 251.070724 282045.0 252.077271 118854.0 253.086792 494890.0 255.071121 71690.0 255.10112 421378.0 265.085602 130987.0 267.06543 98698.0 267.101715 126285.0 269.080994 149412.0 277.08551 112782.0 279.065277 147365.0 281.080933 152406.0 283.095886 1129179.0 284.10376 111203.0 293.080139 71623.0 295.096039 135695.0 297.111206 139778.0 299.092072 86586.0 309.113617 140520.0 313.107391 119488.0 315.121826 1042038.0 318.071228 92292.0 327.123138 315040.0 340.118164 251661.0 341.125519 3333090.0 344.149323 514425.0 354.131439 505574.0 355.119415 83433.0 357.121674 91698.0 372.14386 73875512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116406 PEPMASS=394.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(1E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=Cc2ccc(OCC(=N)O)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H21NO6/c1-24-17-10-14(11-18(25-2)20(17)26-3)16(22)9-6-13-4-7-15(8-5-13)27-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+ INCHIAUX=WWRHWXVJUGUCBC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116406 SCANS=13972 51.22245 13149.0 63.212799 12767.0 73.984917 11203.0 88.757408 14535.0 92.379753 13262.0 99.04361 12700.0 104.289253 15484.0 166.209946 13817.0 173.958359 11041.0 207.707825 28365.0 207.73114 48219.0 273.048279 13035.0 276.280609 12731.0 313.039154 19005.0 361.002838 13903.0 371.081177 58251.0 379.102844 132211.0 389.092529 23937.0 394.126038 31909948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116407 PEPMASS=416.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(1E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=Cc2ccc(OCC(=N)O)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H21NO6/c1-24-17-10-14(11-18(25-2)20(17)26-3)16(22)9-6-13-4-7-15(8-5-13)27-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+ INCHIAUX=WWRHWXVJUGUCBC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116407 SCANS=13973 81.783661 2469.0 82.413597 2611.0 99.611313 2309.0 104.304123 4214.0 104.399437 2446.0 107.546066 2490.0 188.755936 2225.0 214.219406 2659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116408 PEPMASS=406.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(1E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy}acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=Cc2ccc(OCC(=N)O)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H21NO6/c1-24-17-10-14(11-18(25-2)20(17)26-3)16(22)9-6-13-4-7-15(8-5-13)27-12-19(21)23/h4-11H,12H2,1-3H3,(H2,21,23)/b9-6+ INCHIAUX=WWRHWXVJUGUCBC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116408 SCANS=13974 55.22887 2251.0 60.452129 2263.0 73.971283 2880.0 92.401703 2560.0 92.899178 2433.0 98.739517 2339.0 136.245026 2686.0 215.405594 2420.0 251.623627 2379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116409 PEPMASS=448.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridylmeth yl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN3O3/c1-16-21(14-24(30)28-15-19-5-3-4-12-27-19)22-13-20(32-2)10-11-23(22)29(16)25(31)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3,(H,28,30) INCHIAUX=JFIQYBLHMJTKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116409 SCANS=13975 50.015598 35297.0 51.023411 102045.0 55.018459 4473.0 65.038948 17464.0 74.015289 3910.0 75.023102 29055.0 79.018021 28812.0 80.081467 3491.0 80.191452 2944.0 86.999741 240785.0 92.049652 18972.0 92.395683 4411.0 93.033241 5872.0 94.041161 3257.0 94.065231 5897.0 109.075951 390772.0 110.059929 275357.0 110.999657 18705.0 111.043678 5005.0 113.107323 5436.0 114.994621 27784.0 125.015091 3794.0 128.999863 4907.0 129.010101 74714.0 131.060196 87593.0 131.072571 25881.0 131.550415 3644.0 132.044342 3919.0 138.994446 4361637.0 139.004623 170308.0 151.086761 13009.0 159.067596 114473.0 174.091171 2123670.0 199.085526 23496.0 199.23877 3459.0 229.053925 3366.0 234.090118 7341.0 235.099533 6275.0 247.062439 48587.0 262.086395 18178.0 268.053558 4998.0 270.066742 13398.0 273.087494 3834.0 276.101715 3607.0 281.061646 5212.0 282.03125 25829.0 282.065979 7443.0 292.143738 309346.0 294.060822 3770.0 295.06308 13368.0 296.046295 28831.0 297.05545 19697.0 312.077728 290201.0 322.053314 3827.0 323.057831 5811.0 337.073761 37786.0 338.079498 33174.0 340.072205 124024.0 406.132996 5944.0 430.13092 159154.0 448.141205 874678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116410 PEPMASS=470.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridylmeth yl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN3O3/c1-16-21(14-24(30)28-15-19-5-3-4-12-27-19)22-13-20(32-2)10-11-23(22)29(16)25(31)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3,(H,28,30) INCHIAUX=JFIQYBLHMJTKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116410 SCANS=13976 58.671108 2688.0 94.193077 3063.0 104.021423 2777.0 131.057693 18061.0 162.759888 3130.0 198.835922 2861.0 211.82457 2662.0 213.403458 2871.0 238.429932 2856.0 252.279938 3392.0 362.05484 4278.0 470.123474 4067098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116411 PEPMASS=492.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridylmeth yl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN3O3/c1-16-21(14-24(30)28-15-19-5-3-4-12-27-19)22-13-20(32-2)10-11-23(22)29(16)25(31)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3,(H,28,30) INCHIAUX=JFIQYBLHMJTKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116411 SCANS=13977 66.76149 3083.0 92.406158 3113.0 94.203796 2411.0 136.244263 2366.0 154.990677 11659.0 158.061493 2859.0 166.819855 2278.0 167.663284 2716.0 308.140717 5572.0 405.957611 3053.0 446.126984 3314.0 514.764221 2918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116412 PEPMASS=482.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-pyridylmeth yl)acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C25H22ClN3O3/c1-16-21(14-24(30)28-15-19-5-3-4-12-27-19)22-13-20(32-2)10-11-23(22)29(16)25(31)17-6-8-18(26)9-7-17/h3-13H,14-15H2,1-2H3,(H,28,30) INCHIAUX=JFIQYBLHMJTKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116412 SCANS=13978 52.29052 2207.0 69.27478 2164.0 70.140282 2374.0 99.811096 2432.0 106.922523 2629.0 156.98764 4874.0 170.308121 2724.0 183.755859 2506.0 209.926239 3949.0 349.324402 2576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116413 PEPMASS=377.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyl-11-(4-methoxyphenyl)-3-methyl-1-oxo-2,3,4-trihydro-5H,11H-benzo[b]be nzo[2,1-f]1,4-diazepine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3=C(CC(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 INCHI=InChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-11,14,23-24H,12-13H2,1-3H3 INCHIAUX=JIMRNSVFPBQRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116413 SCANS=13979 65.039101 31306.0 67.054459 47929.0 69.033867 1775969.0 70.420929 19971.0 81.395859 23094.0 84.606331 24458.0 86.804024 20704.0 91.054314 194477.0 92.049492 309275.0 95.049088 129882.0 107.04924 50477.0 107.06044 103592.0 109.064888 27212.0 119.049141 93363.0 119.060272 261445.0 121.064659 977107.0 128.061203 30448.0 130.065323 47248.0 131.059937 228198.0 131.084549 22799.0 132.068207 304260.0 133.075867 2364618.0 135.043991 44328.0 135.054871 23930.0 136.202576 26411.0 142.076599 26774.0 144.057663 26189.0 145.064743 28779.0 145.07608 113225.0 146.072205 105743.0 153.069473 35627.0 155.08432 42755.0 157.075943 1044078.0 158.08403 425007.0 159.056854 182165.0 159.091766 1795836.0 161.059433 23595.0 161.09581 1268823.0 164.041214 28346.0 167.07283 50364.0 169.064194 27457.0 170.072678 110692.0 173.107269 1410226.0 175.085846 85359.0 175.112549 50072.0 181.07576 39034.0 182.060547 176240.0 182.097153 46775.0 183.091782 309012.0 184.099533 116612.0 185.070633 1239920.0 185.094635 212701.0 185.108612 208987.0 188.082855 96020.0 193.075943 107068.0 195.091995 124929.0 196.101944 24034.0 197.109116 48335.0 198.054413 35104.0 199.089401 26948.0 199.123245 1198688.0 201.102127 2964790.0 203.106369 368979.0 207.092041 256839.0 208.098862 512799.0 209.07254 161306.0 209.106873 1106020.0 209.129868 33620.0 210.054993 449395.0 210.091599 109003.0 211.086655 118712.0 212.095016 101140.0 221.070694 137526.0 223.122742 347554.0 225.102448 100649.0 226.110428 128867.0 226.233459 22603.0 227.117584 51911784.0 235.085724 776499.0 236.093964 9312251.0 238.108658 29519.0 248.106613 34937.0 250.116348 31213.0 251.117447 15618352.0 261.102661 22969.0 263.118835 92790.0 265.13324 33406.0 267.14801 34463.0 269.12796 24233570.0 276.128082 25600.0 277.133148 150246.0 287.118225 27885.0 290.153046 31299.0 291.148315 151370.0 292.156464 25217.0 293.132141 51311.0 293.164734 242596.0 301.131836 89879.0 302.140656 128115.0 317.163757 678553.0 318.148346 115067.0 320.151123 40377.0 331.048126 52973.0 333.160614 48443.0 335.174683 3646056.0 359.172882 158206.0 377.185211 13398421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116414 PEPMASS=375.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-acetyl-11-(4-methoxyphenyl)-3-methyl-1-oxo-2,3,4-trihydro-5H,11H-benzo[b]be nzo[2,1-f]1,4-diazepine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3=C(CC(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 INCHI=InChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-11,14,23-24H,12-13H2,1-3H3 INCHIAUX=JIMRNSVFPBQRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116414 SCANS=13980 58.029301 16158.0 59.013222 9667.0 69.302963 2406.0 83.04998 4536.0 90.681801 2776.0 92.050484 25429.0 93.034416 34338.0 102.956787 3401.0 104.294434 3374.0 106.053146 4526.0 107.061417 115209.0 108.021767 3770.0 117.045753 121247.0 118.029541 3457.0 119.050278 6346.0 122.061028 6631.0 126.651611 2767.0 130.053299 16557.0 131.061417 606878.0 132.057541 4122.0 133.04068 33728.0 136.218689 4105.0 143.061584 12203.0 145.029175 42868.0 145.040726 127639.0 147.081741 2794.0 148.052612 42089.0 149.071991 21810.0 157.064102 5043.0 157.077194 76200.0 159.044571 21051.0 162.043335 42428.0 163.051315 42401.0 163.076141 5039.0 169.040375 6375.0 171.044769 14873.0 171.09288 35698.0 175.076767 25341.0 176.059875 5136.0 181.076462 4599.0 183.094467 5318.0 184.04039 2984.0 185.06105 11618.0 185.405518 3424.0 186.068542 18527.0 197.072235 18524.0 198.092697 23249.0 199.087906 6152.0 208.076904 18391.0 209.071243 12538.0 209.736771 5458.0 211.087082 19286.0 212.084015 101468.0 223.087646 6255.0 225.103119 42960.0 226.086868 25328.0 227.108459 25294.0 232.077011 2909.0 233.072922 17161.0 234.079483 26212.0 235.086807 6476.0 237.102432 4079.0 247.086624 4430.0 249.103195 35500.0 251.118347 3960.0 265.136719 3121.0 275.08194 12169.0 275.117554 5555.0 285.102844 31827.0 291.152252 3600.0 299.118652 17684.0 302.118958 11390.0 303.114838 13909.0 312.088226 5296.0 315.149445 5020.0 316.122925 3869.0 317.130005 50231.0 318.137146 21919.0 327.114441 20278.0 331.145081 26337.0 333.160828 112801.0 341.129974 13094.0 345.125061 5367.0 357.161194 6294.0 359.139435 45892.0 375.171478 1351912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116415 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyl-11-(4-methoxyphenyl)-3-methyl-1-oxo-2,3,4-trihydro-5H,11H-benzo[b]be nzo[2,1-f]1,4-diazepine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3=C(CC(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 INCHI=InChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-11,14,23-24H,12-13H2,1-3H3 INCHIAUX=JIMRNSVFPBQRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116415 SCANS=13981 60.530239 3603.0 73.944328 4303.0 117.683327 3396.0 132.997375 3703.0 203.218155 3415.0 237.307999 3593.0 360.228668 3686.0 384.14743 7237.0 397.105804 8558.0 399.167358 9808151.0 401.248383 8522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116416 PEPMASS=411.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-acetyl-11-(4-methoxyphenyl)-3-methyl-1-oxo-2,3,4-trihydro-5H,11H-benzo[b]be nzo[2,1-f]1,4-diazepine CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3=C(CC(C)CC3=O)Nc3ccccc3N2C(C)=O)cc1 INCHI=InChI=1S/C23H24N2O3/c1-14-12-19-22(21(27)13-14)23(16-8-10-17(28-3)11-9-16)25(15(2)26)20-7-5-4-6-18(20)24-19/h4-11,14,23-24H,12-13H2,1-3H3 INCHIAUX=JIMRNSVFPBQRSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116416 SCANS=13982 54.925869 2244.0 66.744133 2402.0 72.807617 2208.0 92.377808 2647.0 117.045097 3486.0 130.858292 2425.0 131.061432 24783.0 145.040726 9064.0 170.867645 2901.0 288.738922 2864.0 318.136261 2849.0 332.269501 2292.0 337.732788 2501.0 375.170868 88834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116417 PEPMASS=216.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116417 SCANS=13983 50.015709 2636.0 51.02351 6441.0 53.039021 99502.0 53.14011 2560.0 61.819778 3132.0 81.033707 4808188.0 119.035316 12449.0 121.050926 18144.0 125.465714 3459.0 135.066376 15304.0 136.061646 104403.0 137.045319 5054.0 148.061554 693016.0 161.082062 6591.0 171.066101 29355.0 173.06926 65616.0 188.092697 126106.0 198.077423 5006.0 198.464767 3291.0 216.087692 1544527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116418 PEPMASS=216.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116418 SCANS=13984 50.01548 7953.0 51.02319 4650.0 53.039219 24942.0 61.011028 4293.0 70.065338 15210.0 79.02195 7124.0 80.025368 4797.0 80.049568 7812.0 81.033684 21225318.0 94.039581 14401.0 98.059319 4168.0 99.036697 5677.0 119.035004 64575.0 121.05101 59898.0 126.091187 6771.0 135.055588 7027.0 135.065704 52665.0 136.061615 465054.0 136.200272 5212.0 137.045364 29635.0 144.055115 6906.0 147.06601 15739.0 148.061554 3175976.0 159.066406 6445.0 161.081741 36947.0 162.076935 17453.0 166.071976 4667.0 171.066452 110296.0 173.069244 319856.0 174.077637 5704.0 188.092728 634099.0 198.077026 42191.0 213.248856 3957.0 216.087677 7088729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116419 PEPMASS=216.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116419 SCANS=13985 50.015591 14708.0 50.93166 3167.0 51.023411 5659.0 53.03915 21571.0 70.065201 5717.0 70.396133 3521.0 79.021667 5953.0 80.049667 4413.0 81.033669 14925745.0 94.039574 8073.0 119.034958 35852.0 121.050957 42637.0 135.06601 38662.0 136.06163 291577.0 137.045914 17577.0 144.055283 5521.0 147.066162 4569.0 148.061539 2064463.0 160.062256 6656.0 161.08168 23024.0 162.077759 6235.0 171.066086 72760.0 173.069321 224356.0 173.085617 7934.0 174.078537 4781.0 175.360367 3460.0 188.092743 441801.0 198.077545 31054.0 212.782272 4081.0 216.087662 4906598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116420 PEPMASS=214.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116420 SCANS=13986 60.542782 2634.0 68.498268 2494.0 69.034233 4128.0 77.965393 2020.0 92.025177 13105.0 104.292084 2702.0 106.02829 14159.0 106.580177 1962.0 107.036293 25945.0 115.627831 2262.0 117.020477 16206.0 132.031281 47036.0 133.039307 512213.0 134.04715 318035.0 134.055878 6077.0 142.040512 9520.0 146.046783 4208.0 158.046997 3652.0 160.062332 8810.0 169.052078 8873.0 170.047058 26877.0 172.063202 2662.0 186.078491 18224.0 187.06163 3665.0 196.062393 59649.0 214.073257 328896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116421 PEPMASS=214.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116421 SCANS=13987 66.009407 3091.0 66.741707 3555.0 69.034363 5635.0 73.952087 2444.0 75.121033 2314.0 79.017563 3100.0 82.177383 2343.0 83.547539 2418.0 92.025398 30543.0 106.028419 46921.0 107.012543 4685.0 107.036278 64735.0 117.020554 47417.0 121.041313 5731.0 132.031677 129184.0 133.039551 1369934.0 134.047379 871507.0 142.041031 28747.0 144.031418 13891.0 146.047073 18544.0 158.047653 24112.0 160.026993 11925.0 160.063156 14615.0 169.052231 17273.0 170.047668 70131.0 172.063187 12360.0 173.034012 4662.0 184.062424 2733.0 186.078781 49002.0 187.062958 18992.0 195.054672 3153.0 196.063004 168157.0 199.049545 3266.0 214.073792 958235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116422 PEPMASS=214.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116422 SCANS=13988 69.03421 4526.0 80.049698 2929.0 82.395432 2776.0 92.025436 17108.0 93.101173 2242.0 104.282013 3271.0 106.028374 23857.0 107.036423 41914.0 117.020683 28027.0 121.041 3011.0 132.031708 77426.0 133.039627 817672.0 134.047455 513670.0 134.056152 12148.0 142.041122 17794.0 146.047333 10210.0 158.047089 9823.0 160.026962 3747.0 160.062927 3025.0 169.052505 9022.0 170.047195 39711.0 172.063446 2647.0 186.078583 25829.0 187.062927 14152.0 196.063049 94454.0 214.073715 567848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116423 PEPMASS=238.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116423 SCANS=13989 55.934582 3776.0 61.011059 5252.0 62.018688 3180.0 66.633453 2054.0 72.285858 2036.0 82.390244 2227.0 84.960258 2853.0 102.948059 2531.0 104.275848 3262.0 118.647774 2377.0 142.26123 2522.0 153.16983 2882.0 170.044205 5322.0 174.985306 3945.0 192.962219 9930.0 196.956406 2595.0 214.924835 7612.0 238.069565 886310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116424 PEPMASS=238.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116424 SCANS=13990 55.934731 4739.0 56.96526 3051.0 61.753521 2001.0 66.391953 2267.0 104.282173 2847.0 120.041809 1991.0 125.554527 2068.0 127.164917 1843.0 170.043564 3797.0 207.283371 2437.0 210.142151 3756.0 213.921646 2880.0 214.922974 10157.0 238.06955 321665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116425 PEPMASS=238.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116425 SCANS=13991 53.70573 2043.0 55.93475 9374.0 61.011089 5044.0 73.869034 2057.0 73.93943 2382.0 76.473129 1938.0 83.579689 2318.0 85.776428 2457.0 94.564682 2073.0 118.63456 2562.0 156.973343 2176.0 157.942993 2964.0 174.984558 9292.0 184.909943 2590.0 190.946991 3011.0 192.962418 9369.0 214.922729 8931.0 237.910324 2555.0 237.960739 3077.0 237.98407 4311.0 238.069519 209113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116426 PEPMASS=250.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116426 SCANS=13992 54.841709 1762.0 64.4245 2414.0 66.746834 2173.0 68.70237 2058.0 77.607201 2113.0 82.405197 2293.0 106.491577 1971.0 121.771271 2511.0 133.039276 77851.0 134.046982 62358.0 170.04747 3791.0 172.636917 2130.0 186.078094 4075.0 196.062347 20607.0 211.168732 4418.0 214.073151 178244.0 293.061279 2604.0 398.157745 2489.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116427 PEPMASS=250.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116427 SCANS=13993 50.4249 2233.0 58.22509 2165.0 66.744659 2337.0 68.580559 2071.0 73.956284 2376.0 82.397888 2942.0 89.752037 2060.0 92.377197 2410.0 104.287643 2994.0 110.534767 2413.0 112.985786 8506.0 113.989014 10038.0 133.039474 50360.0 134.047195 38692.0 184.545303 1937.0 187.063278 2333.0 196.062897 11710.0 209.694626 1861.0 210.328369 3817.0 214.073639 119105.0 303.437103 2556.0 454.819916 2427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116428 PEPMASS=250.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kinetin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1coc(CNc2nc[nH]c3ncnc2-3)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116428 SCANS=13994 56.66095 2505.0 58.168339 1817.0 62.22266 1973.0 67.327019 1962.0 73.954063 2329.0 92.376083 2589.0 112.985733 10198.0 113.98912 6910.0 114.270576 2053.0 133.039368 42226.0 134.04715 36480.0 140.348358 2268.0 140.485168 2100.0 154.97438 3096.0 174.738708 2236.0 181.606094 2288.0 196.063339 13455.0 214.07373 104000.0 227.827576 2373.0 250.14267 2833.0 279.793396 2436.0 347.203979 2128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116429 PEPMASS=262.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(2-methoxyphenyl)-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C1NCCC2(O)CCCCC12 INCHI=InChI=1S/C16H23NO2/c1-19-14-8-3-2-6-12(14)15-13-7-4-5-9-16(13,18)10-11-17-15/h2-3,6,8,13,15,17-18H,4-5,7,9-11H2,1H3 INCHIAUX=DWFHSNCUMBKUCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116429 SCANS=13995 55.054749 6319.0 56.05003 3345.0 65.039062 38079.0 67.054649 1309584.0 69.070236 40202.0 77.039169 3628.0 79.054619 35234.0 81.070137 224314.0 82.065002 5187.0 82.390259 4153.0 83.085716 6437.0 84.959747 7519.0 91.054337 122617.0 93.07003 108363.0 95.085663 4205.0 97.303612 3192.0 104.277077 3239.0 106.041153 27280.0 107.049042 81015.0 107.085548 61563.0 108.0812 3447.0 109.06488 44240.0 109.101212 671326.0 110.683273 2929.0 111.080643 35742.0 117.057442 4311.0 119.050171 3954.0 119.059799 8734.0 119.08564 7071.0 121.064789 1695267.0 122.096169 15073.0 124.051773 18935.0 131.049332 7452.0 132.056717 3139.0 133.051926 14783.0 133.064407 11356.0 134.060013 15222.0 135.080124 41362.0 136.075745 566464.0 136.111877 42105.0 137.05957 71285.0 144.056793 14852.0 145.064484 14098.0 147.067596 6860.0 147.080383 147087.0 147.093491 5625.0 148.075592 267887.0 158.072601 16340.0 159.080429 213774.0 159.092224 3157.0 160.087921 6582.0 161.09613 12124.0 162.091263 24972.0 171.079803 10862.0 173.095856 124394.0 183.11795 3884.0 184.087616 5053.0 185.096542 3741.0 187.112366 4854.0 199.111267 10899.0 200.107224 17359.0 201.127457 88307.0 212.143372 5968.0 215.14296 198712.0 216.138168 49758.0 219.137466 35887.0 227.143112 5755.0 228.138718 29710.0 229.145432 17519.0 244.169418 2927498.0 262.179932 2156538.0 269.870514 3041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116430 PEPMASS=244.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(2-methoxyphenyl)-4-azabicyclo[4.4.0]decan-1-ol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C1NCCC2(O)CCCCC12 INCHI=InChI=1S/C16H23NO2/c1-19-14-8-3-2-6-12(14)15-13-7-4-5-9-16(13,18)10-11-17-15/h2-3,6,8,13,15,17-18H,4-5,7,9-11H2,1H3 INCHIAUX=DWFHSNCUMBKUCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116430 SCANS=13996 54.05072 2950.0 55.054729 27718.0 56.050282 4941.0 56.09293 3039.0 65.038986 70561.0 67.054649 3113748.0 69.070282 66804.0 79.04985 5389.0 79.054543 89765.0 80.1502 3251.0 81.070168 531451.0 82.06546 7897.0 83.085693 12305.0 84.819023 3015.0 91.054359 170109.0 93.070007 134873.0 94.065399 4337.0 95.085587 13133.0 105.069809 30056.0 106.041206 27333.0 107.049088 146976.0 107.08548 129776.0 108.080658 7492.0 109.064934 54230.0 109.101196 1087325.0 109.479347 3411.0 110.096832 3466.0 111.116783 4420.0 117.057152 33578.0 117.070198 3628.0 117.66153 3288.0 118.065567 3701.0 119.050369 4510.0 119.060547 14947.0 119.085548 19604.0 121.064796 1883488.0 122.096603 21379.0 123.104118 5286.0 124.051903 22253.0 129.070831 3622.0 131.048569 8094.0 132.056946 12267.0 133.052261 51093.0 133.06488 17706.0 134.059814 32167.0 135.080444 50888.0 136.075729 848019.0 136.112122 50922.0 144.056656 23792.0 145.064926 33000.0 147.069168 4864.0 147.080307 197446.0 148.075607 353292.0 149.083099 4016.0 150.091385 5950.0 157.954544 3944.0 158.072388 19050.0 159.080444 275753.0 160.075424 6046.0 160.088501 6441.0 161.095932 15986.0 162.091354 36478.0 171.080582 21511.0 173.096069 134497.0 174.091064 4830.0 176.339508 3285.0 184.08844 17471.0 185.095383 5383.0 187.112808 7685.0 188.107071 5134.0 199.11145 18284.0 200.106369 41066.0 201.12735 116242.0 201.147247 6098.0 212.143036 7765.0 215.14299 245816.0 216.138107 91944.0 227.142838 22307.0 228.138214 54532.0 229.146408 24672.0 242.153549 6942.0 243.186249 3997.0 244.169403 6351924.0 245.157272 6274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116431 PEPMASS=376.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxyindol-3-yl)ethyl](5-methyl-2-phenyl(1,2,3-triazol-4-yl))carboxa mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(O)c3nn(-c4ccccc4)nc3C)c2c1 INCHI=InChI=1S/C21H21N5O2/c1-14-20(25-26(24-14)16-6-4-3-5-7-16)21(27)22-11-10-15-13-23-19-9-8-17(28-2)12-18(15)19/h3-9,12-13,23H,10-11H2,1-2H3,(H,22,27) INCHIAUX=XMONYYOQABPNPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116431 SCANS=13997 55.01815 4505.0 65.039017 15388.0 67.042091 72209.0 68.049896 5325.0 72.119598 4003.0 72.463913 3071.0 73.947922 3813.0 78.046349 17641.0 79.054337 19777.0 80.049713 45286.0 80.062119 19236.0 81.033813 9100.0 81.057259 8927.0 82.041588 4468.0 92.049561 21702.0 93.033638 40611.0 94.06514 16280.0 95.048851 6077.0 96.044212 7375.0 96.056931 5634.0 104.049561 8036.0 105.056671 3977.0 106.065063 200999.0 107.048897 14796.0 107.07283 75310.0 108.044159 23829.0 108.056801 9039.0 108.08078 5998.0 109.028397 7672.0 109.064713 9009.0 110.036163 8130.0 110.060219 71586.0 111.043907 17055.0 120.044189 69491.0 121.052429 5893.0 122.059914 163510.0 123.043823 24753.0 123.067337 4665.0 124.051933 37539.0 124.075867 28390.0 125.060013 32611.0 134.059967 159514.0 135.043808 4356.0 135.067795 68021.0 136.039337 4580.0 136.075562 33089.0 137.047348 7969.0 137.082733 13856.0 138.054657 211814.0 138.067307 51853.0 138.090012 3708.0 139.039017 7299.0 139.075165 40831.0 140.071075 4263.0 145.052917 5150.0 147.067017 6376.0 148.038986 25262.0 149.047058 4481.0 150.054901 2246250.0 151.038254 5854.0 151.061859 18182.0 152.048218 30864.0 152.070358 214046.0 153.054611 312151.0 153.076981 73590.0 154.027161 5375.0 154.062424 95094.0 162.054993 101988.0 163.062683 691167.0 164.034363 37343.0 164.070221 107346.0 165.041 6295.0 165.054688 70222.0 165.078201 140127.0 166.049545 631500.0 166.085205 19309.0 168.078186 614099.0 168.103088 20479.0 169.085846 43391.0 179.056778 4984.0 180.065338 383163.0 181.072922 1171271.0 182.044876 5016.0 184.03653 154388.0 189.438583 3662.0 193.086258 7542.0 195.388824 5728.0 196.096695 9916988.0 196.808121 3713.0 213.061951 18496.0 300.122467 13683.0 361.146088 95754.0 376.177063 58813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116432 PEPMASS=398.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxyindol-3-yl)ethyl](5-methyl-2-phenyl(1,2,3-triazol-4-yl))carboxa mide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(O)c3nn(-c4ccccc4)nc3C)c2c1 INCHI=InChI=1S/C21H21N5O2/c1-14-20(25-26(24-14)16-6-4-3-5-7-16)21(27)22-11-10-15-13-23-19-9-8-17(28-2)12-18(15)19/h3-9,12-13,23H,10-11H2,1-2H3,(H,22,27) INCHIAUX=XMONYYOQABPNPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116432 SCANS=13998 50.211948 2254.0 61.663761 2704.0 71.988197 2424.0 73.580833 2294.0 77.186127 2350.0 92.369507 3565.0 97.925247 2569.0 104.27639 3374.0 118.643143 2753.0 188.031921 5594.0 199.812119 3380.0 203.068939 3573.0 204.067917 2341.0 208.733994 4124.0 218.07872 30816.0 366.709473 2507.0 368.109741 65016.0 371.725677 3042.0 383.075409 3073.0 383.089081 2264.0 383.133026 139372.0 398.157135 1798630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116433 PEPMASS=376.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)amino]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H25NO6/c1-23-16-7-6-13(10-17(16)24-2)15(22)8-9-21-14-11-18(25-3)20(27-5)19(12-14)26-4/h6-7,10-12,21H,8-9H2,1-5H3 INCHIAUX=XTMJWSISNMICJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116433 SCANS=13999 55.01815 4505.0 65.039017 15388.0 67.042091 72209.0 68.049896 5325.0 72.119598 4003.0 72.463913 3071.0 73.947922 3813.0 78.046349 17641.0 79.054337 19777.0 80.049713 45286.0 80.062119 19236.0 81.033813 9100.0 81.057259 8927.0 82.041588 4468.0 92.049561 21702.0 93.033638 40611.0 94.06514 16280.0 95.048851 6077.0 96.044212 7375.0 96.056931 5634.0 104.049561 8036.0 105.056671 3977.0 106.065063 200999.0 107.048897 14796.0 107.07283 75310.0 108.044159 23829.0 108.056801 9039.0 108.08078 5998.0 109.028397 7672.0 109.064713 9009.0 110.036163 8130.0 110.060219 71586.0 111.043907 17055.0 120.044189 69491.0 121.052429 5893.0 122.059914 163510.0 123.043823 24753.0 123.067337 4665.0 124.051933 37539.0 124.075867 28390.0 125.060013 32611.0 134.059967 159514.0 135.043808 4356.0 135.067795 68021.0 136.039337 4580.0 136.075562 33089.0 137.047348 7969.0 137.082733 13856.0 138.054657 211814.0 138.067307 51853.0 138.090012 3708.0 139.039017 7299.0 139.075165 40831.0 140.071075 4263.0 145.052917 5150.0 147.067017 6376.0 148.038986 25262.0 149.047058 4481.0 150.054901 2246250.0 151.038254 5854.0 151.061859 18182.0 152.048218 30864.0 152.070358 214046.0 153.054611 312151.0 153.076981 73590.0 154.027161 5375.0 154.062424 95094.0 162.054993 101988.0 163.062683 691167.0 164.034363 37343.0 164.070221 107346.0 165.041 6295.0 165.054688 70222.0 165.078201 140127.0 166.049545 631500.0 166.085205 19309.0 168.078186 614099.0 168.103088 20479.0 169.085846 43391.0 179.056778 4984.0 180.065338 383163.0 181.072922 1171271.0 182.044876 5016.0 184.03653 154388.0 189.438583 3662.0 193.086258 7542.0 195.388824 5728.0 196.096695 9916988.0 196.808121 3713.0 213.061951 18496.0 300.122467 13683.0 361.146088 95754.0 376.177063 58813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116434 PEPMASS=398.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)amino]propan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H25NO6/c1-23-16-7-6-13(10-17(16)24-2)15(22)8-9-21-14-11-18(25-3)20(27-5)19(12-14)26-4/h6-7,10-12,21H,8-9H2,1-5H3 INCHIAUX=XTMJWSISNMICJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116434 SCANS=14000 50.211948 2254.0 61.663761 2704.0 71.988197 2424.0 73.580833 2294.0 77.186127 2350.0 92.369507 3565.0 97.925247 2569.0 104.27639 3374.0 118.643143 2753.0 188.031921 5594.0 199.812119 3380.0 203.068939 3573.0 204.067917 2341.0 208.733994 4124.0 218.07872 30816.0 366.709473 2507.0 368.109741 65016.0 371.725677 3042.0 383.075409 3073.0 383.089081 2264.0 383.133026 139372.0 398.157135 1798630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116435 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vinburnine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32 INCHI=InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 INCHIAUX=WYJAPUKIYAZSEM-MOPGFXCFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116435 SCANS=14001 55.054661 5205.0 56.049931 36098.0 58.06562 15078.0 63.70071 3306.0 67.054543 49088.0 68.04985 39901.0 69.070511 3980.0 70.065483 617387.0 71.731972 3605.0 72.081146 22776.0 78.240784 3240.0 78.929398 3509.0 79.05442 37037.0 79.944138 3584.0 80.04966 15055.0 81.033691 8014.0 81.070297 19486.0 82.065376 37494.0 83.0494 31999.0 83.073128 136877.0 84.08094 506720.0 91.054253 22877.0 93.07003 41331.0 94.06514 22646.0 95.049438 5979.0 95.085564 62977.0 96.080917 22891.0 98.096413 65344.0 98.102997 5584.0 103.662109 3550.0 105.069794 20558.0 106.065369 4132.0 107.085388 79330.0 108.080887 19304.0 109.064812 7159.0 110.060127 5325.0 110.096527 23774.0 111.080467 34271.0 111.104263 13688.0 112.112167 21737.0 117.057114 4037.0 117.070084 22520.0 118.065193 8639.0 119.085663 24060.0 120.08017 4115.0 121.064697 25152.0 121.817528 3237.0 122.060059 25608.0 122.096367 69264.0 122.105453 5826.0 123.080093 34057.0 124.075722 109970.0 124.112007 67419.0 129.069901 13578.0 130.065247 71108.0 131.073074 22098.0 132.080704 104688.0 133.064682 55896.0 134.096436 47431.0 135.080444 22418.0 136.112015 24113.0 138.09166 32705.0 143.073639 4625.0 144.080643 423733.0 146.059982 5128.0 146.096191 38700.0 147.079971 16111.0 150.091064 134726.0 152.106934 231172.0 154.064789 5046.0 156.080765 39593.0 157.087616 8487.0 158.060043 41297.0 158.096558 48028.0 164.10704 22481.0 167.072815 18326.0 168.080353 78735.0 169.08847 26729.0 170.060059 34291.0 170.096329 39782.0 171.090866 11970.0 172.075653 25739.0 172.11174 51421.0 174.091629 5078.0 180.080215 58914.0 181.088257 82468.0 182.059753 6106.0 182.096252 99645.0 183.104248 21616.0 184.075638 105111.0 184.111771 65113.0 185.107346 5522.0 186.127426 16028.0 193.088257 14678.0 194.095871 36269.0 195.103989 101005.0 196.075607 113452.0 196.111084 71673.0 197.083252 384152.0 198.09198 63678.0 198.127411 118023.0 206.096405 18471.0 207.103745 41476.0 208.075165 14405.0 208.111481 94539.0 209.083755 18848.0 209.121124 51558.0 210.09166 119489.0 210.127457 143152.0 211.098923 53631.0 212.106873 146834.0 220.075287 15974.0 220.111328 20149.0 221.119232 32398.0 222.090805 100799.0 222.12764 77554.0 223.098969 361379.0 223.12175 14744.0 224.106201 145656.0 224.131027 267198.0 225.114563 270633.0 225.137695 16581.0 226.122238 441666.0 234.090805 44238.0 234.127609 4311.0 235.09877 130201.0 235.137192 7268.0 236.106506 57072.0 236.142868 137955.0 237.114365 252099.0 238.122238 1842113.0 238.156082 98833.0 239.128006 4881.0 240.138885 6628.0 246.127899 5852.0 248.105988 30002.0 248.141571 22763.0 249.114243 208805.0 249.140274 7500.0 250.124786 27452.0 250.157455 28022.0 251.131042 44448.0 252.137604 460047.0 253.169464 321388.0 253.193024 6252.0 262.119995 4903.0 263.128998 23378.0 264.10498 4171.0 264.137817 265263.0 266.154266 557005.0 267.1492 12340.0 267.18338 5724.0 277.170441 6615.0 278.153412 88208.0 280.157104 7468.0 295.179871 7103134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116436 PEPMASS=212.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-(phenylmethylthio)propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 INCHIAUX=GHBAYRBVXCRIHT-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116436 SCANS=14002 51.023472 8242.0 58.96109 2903.0 63.023129 8994.0 65.038933 156029.0 88.039787 3788.0 89.038612 5899.0 90.046478 5125.0 90.82843 5056.0 91.054367 15501607.0 91.281189 6239.0 98.845444 4589.0 132.080185 7176.0 136.112122 7415.0 166.069077 20344.0 170.688477 2987.0 188.923889 4305.0 195.047211 592907.0 212.073318 84096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116437 PEPMASS=210.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-(phenylmethylthio)propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 INCHIAUX=GHBAYRBVXCRIHT-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116437 SCANS=14003 52.699108 2179.0 56.091942 1969.0 87.924988 13787.0 91.215782 2594.0 92.419312 2572.0 93.436142 2195.0 96.422958 2024.0 103.920509 3950.0 104.335121 2793.0 106.923561 10686.0 108.939377 7797.0 120.939117 16370.0 123.027313 1305249.0 123.94632 9635.0 125.942101 5487.0 159.860031 3700.0 161.856094 2340.0 164.836548 3213.0 164.928894 2589.0 210.059509 18055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116438 PEPMASS=421.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-(phenylmethylthio)propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 INCHIAUX=GHBAYRBVXCRIHT-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116438 SCANS=14004 54.515732 2355.0 59.663059 2566.0 66.771187 2768.0 82.4328 2487.0 83.915642 2263.0 90.705658 2071.0 92.419006 2893.0 105.562698 2219.0 123.027313 176159.0 123.505043 3057.0 156.284653 2526.0 158.039764 3329.0 210.059128 40161.0 210.080124 2917.0 342.442566 2625.0 391.658691 2228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116439 PEPMASS=234.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-(phenylmethylthio)propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 INCHIAUX=GHBAYRBVXCRIHT-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116439 SCANS=14005 55.934341 1912.0 72.43605 2250.0 76.475983 2001.0 84.959923 8407.0 91.054604 8711.0 92.404793 2470.0 99.8983 2419.0 159.332687 2240.0 189.034424 4575.0 190.066498 1966.0 199.410446 1985.0 217.029144 34215.0 234.055527 44003.0 254.301697 2390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116440 PEPMASS=322.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-purin-6-ylthio-N-(1,1,3,3-tetramethylbutyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)CC(C)(C)N=C(O)CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C15H23N5OS/c1-14(2,3)7-15(4,5)20-10(21)6-22-13-11-12(17-8-16-11)18-9-19-13/h8-9H,6-7H2,1-5H3,(H,20,21)(H,16,17,18,19) INCHIAUX=WXAZNUAUMPKEOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116440 SCANS=14006 54.108742 48032.0 54.50449 49712.0 56.581749 53588.0 57.070332 17861892.0 61.198738 46406.0 71.085373 57493.0 91.4683 50144.0 106.039749 500645.0 111.000839 337889.0 118.660027 69769.0 119.034882 2350221.0 121.050598 539197.0 124.050751 84265.0 125.004189 797909.0 130.158813 346924.0 134.05835 2195073.0 137.046021 795683.0 138.01181 2081168.0 151.060699 311512.0 153.022461 772593.0 156.022064 252635.0 165.022751 134773616.0 167.038269 6508231.0 167.051575 146739.0 192.03183 195658.0 193.017578 130342016.0 210.044098 36670324.0 322.168762 25339666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116441 PEPMASS=320.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-purin-6-ylthio-N-(1,1,3,3-tetramethylbutyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)CC(C)(C)N=C(O)CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C15H23N5OS/c1-14(2,3)7-15(4,5)20-10(21)6-22-13-11-12(17-8-16-11)18-9-19-13/h8-9H,6-7H2,1-5H3,(H,20,21)(H,16,17,18,19) INCHIAUX=WXAZNUAUMPKEOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116441 SCANS=14007 57.97522 12106.0 70.720589 2303.0 83.644821 2438.0 92.02523 5095.0 101.028 2478.0 104.300034 2975.0 106.040932 5805.0 115.416702 2286.0 117.020813 129436.0 119.036407 146120.0 132.044296 20763.0 135.031494 10220.0 138.013 3645.0 143.530624 2390.0 149.989624 3702.0 150.00058 222282.0 151.00853 459450.0 163.008636 85718.0 164.033783 5510.0 165.008331 4858.0 165.024063 139384.0 191.003479 504559.0 277.166595 2589.0 320.15509 848640.0 335.953827 2862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116442 PEPMASS=344.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-purin-6-ylthio-N-(1,1,3,3-tetramethylbutyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)CC(C)(C)N=C(O)CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C15H23N5OS/c1-14(2,3)7-15(4,5)20-10(21)6-22-13-11-12(17-8-16-11)18-9-19-13/h8-9H,6-7H2,1-5H3,(H,20,21)(H,16,17,18,19) INCHIAUX=WXAZNUAUMPKEOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116442 SCANS=14008 64.925591 6633.0 72.787247 5586.0 73.955994 6234.0 82.399353 5429.0 106.22525 5106.0 118.660027 7541.0 143.032639 29631.0 185.404709 5769.0 187.003677 5161.0 214.999176 61961.0 232.02597 96288.0 293.674683 5454.0 342.494843 7274.0 344.150848 13427452.0 345.826599 8924.0 349.956055 6766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116443 PEPMASS=641.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-purin-6-ylthio-N-(1,1,3,3-tetramethylbutyl)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)CC(C)(C)N=C(O)CSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C15H23N5OS/c1-14(2,3)7-15(4,5)20-10(21)6-22-13-11-12(17-8-16-11)18-9-19-13/h8-9H,6-7H2,1-5H3,(H,20,21)(H,16,17,18,19) INCHIAUX=WXAZNUAUMPKEOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116443 SCANS=14009 50.060879 2868.0 56.153049 2955.0 67.539787 3177.0 75.734528 2720.0 80.960899 3357.0 82.409103 2876.0 117.020866 62673.0 118.669067 3225.0 119.036438 58880.0 132.044022 4205.0 135.031265 5405.0 150.000946 44964.0 150.731308 2945.0 151.008575 58518.0 163.008759 37271.0 165.024124 28351.0 186.284073 2972.0 191.003448 275888.0 246.173126 6934.0 320.15509 329920.0 495.17514 3837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116444 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=YCGXYGWBHFKQHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116444 SCANS=14010 51.023449 4518.0 55.018341 38224.0 64.872002 3332.0 65.038948 364408.0 68.997337 45477.0 69.033981 5149.0 71.013123 14435.0 73.949677 3763.0 77.038727 15184.0 79.017906 6680.0 79.054382 6737.0 81.028168 7276.0 81.033661 188804.0 83.013039 18180.0 84.959732 14791.0 89.038567 24034.0 91.054283 1248027.0 92.025742 4822.0 93.033363 8713.0 94.041451 49005.0 95.049011 5639.0 96.020607 89671.0 103.054123 6675.0 105.033409 23974.0 106.371368 3600.0 107.049149 16051.0 109.019783 9009.0 109.028343 262241.0 110.036041 4152.0 111.007446 44683.0 111.043854 99642.0 111.283699 3743.0 115.053802 46739.0 117.032967 8967.0 118.041206 23354.0 119.049019 520706.0 121.028282 171959.0 121.039383 55822.0 127.038803 46870.0 128.061737 41288.0 129.044495 18474.0 129.069427 59696.0 131.049011 28034.0 133.028229 65941.0 134.035721 3914.0 135.043762 7127.0 136.206314 4265.0 136.608276 5757.0 137.023239 6469227.0 137.439819 7475.0 141.069946 69924.0 143.085297 35936.0 145.028259 215291.0 145.063873 14569.0 149.023148 36210.0 151.037613 13247.0 152.061646 32250.0 153.069702 260092.0 154.077347 42475.0 155.034058 29308.0 155.085205 78940.0 157.064438 50560.0 163.039032 49598.0 165.069702 444158.0 166.07666 5776.0 168.056961 50972.0 169.064178 33892.0 171.079727 69168.0 181.064514 241672.0 182.071808 46118.0 183.080246 17147.0 184.051163 16092.0 185.059769 24491.0 193.06456 18638.0 194.072067 17184.0 197.059494 17481.0 199.075302 141257.0 209.059753 22620.0 210.066833 24575.0 211.074417 27003.0 213.054092 59067.0 226.064667 5527.0 227.069855 305036.0 231.480774 5157.0 237.054382 28263.0 238.061188 7541.0 254.013504 17890.0 254.055588 17348.0 255.064713 14711989.0 256.122406 19189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116445 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=YCGXYGWBHFKQHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116445 SCANS=14011 65.002708 3045.0 66.751877 3706.0 67.018623 7107.0 68.997971 4265.0 69.034271 320818.0 79.018677 79195.0 81.034363 6008.0 82.39109 3154.0 85.029266 25575.0 91.018806 4265.0 93.034378 25240.0 93.672318 2767.0 95.013763 168129.0 95.020683 5472.0 95.956734 2571.0 97.029427 203582.0 101.039268 3592.0 101.889458 2893.0 107.013786 197315.0 108.021637 191199.0 109.029617 3281.0 112.205147 3120.0 116.928238 3382.0 117.034554 1888756.0 119.014107 3259.0 119.050217 3297.0 123.008636 166626.0 125.024292 314271.0 133.029419 118758.0 135.008636 301288.0 143.050385 3127.0 145.029541 13219.0 147.008591 16684.0 151.003876 16495.0 152.063461 6615.0 153.071106 13235.0 155.050644 3364.0 160.016739 17399.0 161.024185 42622.0 165.071213 18563.0 167.050186 20273.0 168.245316 3143.0 169.065628 75110.0 171.04451 5283.0 177.019653 14205.0 180.057663 34235.0 181.065674 82724.0 182.037781 5389.0 183.045456 32649.0 195.045151 7107.0 196.052811 13130.0 197.060471 149434.0 198.030426 11187.0 207.045456 16709.0 208.052856 71611.0 209.060654 233531.0 210.032242 5788.0 211.040085 52522.0 216.922226 6819.0 223.04007 16573.0 224.04776 59585.0 225.055374 152945.0 235.039505 71024.0 251.034073 11461.0 252.043091 31625.0 253.050674 3486062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116446 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=YCGXYGWBHFKQHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116446 SCANS=14012 54.104149 1868.0 56.965321 3333.0 62.610291 1960.0 78.180908 2326.0 84.95961 8503.0 92.371391 2343.0 96.468628 2893.0 104.278923 3386.0 105.331741 2377.0 118.647438 2312.0 142.008041 2204.0 147.597488 2361.0 183.013031 2156.0 222.263962 2073.0 230.955292 2791.0 277.046783 194987.0 277.140717 20408.0 277.175385 4865.0 295.057648 3499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116447 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=YCGXYGWBHFKQHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116447 SCANS=14013 53.829929 2640.0 96.077263 2452.0 121.980629 2401.0 152.462448 2528.0 205.860016 3109.0 253.050232 9562.0 378.259521 3395.0 409.627808 2653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116448 PEPMASS=368.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C18H17N5O2S/c1-3-23-15-14(16(24)20-10-19-15)22-18(23)26-9-13-11(2)25-17(21-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,24) INCHIAUX=KCTXTEQUCQHTHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116448 SCANS=14014 50.904442 3023.0 53.03912 3961.0 69.029556 6784.0 69.033836 203585.0 77.038948 4689.0 82.386917 4229.0 92.361221 3804.0 92.367416 2698.0 95.049171 3621.0 96.128357 3050.0 103.054047 11319.0 104.04937 2567096.0 104.26992 4876.0 105.033417 41234.0 122.059639 12577.0 129.069809 2900.0 145.076065 6876.0 169.017746 41987.0 172.075439 4182871.0 197.048828 114692.0 213.10289 14594.0 232.132507 5949.0 243.083099 3578.0 330.061707 3252.0 352.714233 3037.0 368.11673 440553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116449 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C18H17N5O2S/c1-3-23-15-14(16(24)20-10-19-15)22-18(23)26-9-13-11(2)25-17(21-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,24) INCHIAUX=KCTXTEQUCQHTHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116449 SCANS=14015 52.60696 2637.0 55.096581 2383.0 69.033829 66315.0 73.944847 2511.0 76.422234 2533.0 103.054672 3094.0 104.049423 916287.0 104.269623 2846.0 126.580994 2945.0 136.192764 2668.0 155.274368 3208.0 172.0755 783152.0 218.022949 105978.0 219.005966 4245.0 219.030884 217848.0 390.098816 2640674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116450 PEPMASS=366.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C18H17N5O2S/c1-3-23-15-14(16(24)20-10-19-15)22-18(23)26-9-13-11(2)25-17(21-13)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,19,20,24) INCHIAUX=KCTXTEQUCQHTHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116450 SCANS=14016 55.48138 2409.0 57.975128 12087.0 66.745872 2828.0 82.40094 2674.0 87.925453 3023.0 97.103683 2180.0 103.91993 5621.0 113.658028 2727.0 124.851288 2267.0 135.031174 13468.0 146.960403 2442.0 152.029007 2657.0 161.046616 10306.0 163.062775 14928.0 165.995102 13419.0 167.003906 24014.0 179.003357 405417.0 193.018936 14340.0 194.026779 624625.0 195.034698 99505.0 210.102661 4038.0 235.927917 2651.0 297.902527 2691.0 366.102509 83018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116451 PEPMASS=473.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-5-(3,4,5-trimethoxyphenyl)(1,2,4-triaz ol-3-ylthio)]-N,N-dimethylacetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=O)N(C)C)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC INCHI=InChI=1S/C22H24N4O6S/c1-25(2)19(27)11-33-22-24-23-21(13-8-17(28-3)20(30-5)18(9-13)29-4)26(22)14-6-7-15-16(10-14)32-12-31-15/h6-10H,11-12H2,1-5H3 INCHIAUX=GDPOIUMOSWQWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116451 SCANS=14017 53.03904 7637.0 53.197289 3173.0 55.018211 4832.0 58.065521 146905.0 60.52927 3225.0 65.038933 5930.0 66.736183 3970.0 68.997101 5449.0 71.408524 3107.0 72.044594 4932.0 78.046677 5194.0 79.054428 38196.0 81.033531 13705.0 81.069817 19687.0 86.060287 31153.0 90.037292 37400.0 91.054169 7489.0 92.364243 3677.0 93.033684 6810.0 95.012733 5175.0 95.04911 6441.0 96.056847 7822.0 103.053902 15327.0 104.061546 5023.0 105.044601 8508.0 105.069717 4483.0 107.048927 7199.0 108.055893 4442.0 109.028023 5805.0 109.064507 19556.0 111.080223 17267.0 113.023087 16264.0 113.059418 4755.0 113.779556 4009.0 115.306343 3853.0 118.031792 14725.0 118.040863 3888.0 121.028267 34134.0 121.064087 4680.0 122.03614 43991.0 124.051788 34896.0 128.046524 21798.0 131.048737 16044.0 132.044296 8637.0 132.056305 4507.0 133.028656 5673.0 133.039444 18435.0 133.052216 3870.0 133.064438 27249.0 134.035995 22619.0 135.031342 20005.0 135.043884 62279.0 135.054901 6257.0 136.039246 20830.0 136.19342 3932.0 137.024216 3812.0 139.039108 4489.0 139.075073 97062.0 139.086136 3956.0 141.017853 23171.0 143.069733 3735.0 147.04303 27519.0 148.03891 22114.0 149.023163 14295.0 149.034805 6625.0 149.046646 4166.0 149.059906 13533.0 149.999695 3214.0 150.054321 21108.0 150.067673 13803.0 151.038574 20616.0 152.046448 101023.0 153.000488 23571.0 156.041611 45160.0 161.0345 27029.0 162.041992 25150.0 162.067276 49635.0 163.025467 7006.0 163.038757 49794.0 163.048264 9044.0 164.033875 15791.0 165.001678 27459.0 165.015869 33016.0 175.050262 14091.0 177.011536 20621.0 177.055038 7022.0 178.048584 111062.0 178.062668 17214.0 179.003601 19917.0 179.032974 36030.0 180.010803 6416.0 184.037094 7930.0 185.080978 14957.0 188.057831 8103.0 189.065338 13715.0 191.044586 23385.0 193.00647 168922.0 193.070251 209187.0 193.087952 60318.0 194.014282 18275.0 194.081161 27681.0 195.064835 3822482.0 203.044052 3782.0 205.007156 15854.0 205.05896 5807.0 207.02243 6052.0 207.076004 24909.0 217.660126 3841.0 233.055069 6717.0 238.097244 7018.0 249.086105 139325.0 253.072189 7650.0 266.091278 7628.0 268.05899 15263.0 280.087585 4029.0 282.065002 5482.0 283.076599 5340.0 284.052063 7385.0 294.033386 5689.0 294.08551 4081.0 295.07312 4399.0 296.048401 21216.0 297.054169 5669.0 298.027771 4065.0 298.065857 20764.0 310.082977 13007.0 311.066467 5088.0 312.043884 5947.0 314.101318 44669.0 322.080139 7622.0 324.042999 16236.0 325.050049 33566.0 326.021393 13838.0 326.078339 36997.0 329.045959 3854.0 338.064484 3556.0 339.068939 6627.0 340.037567 55888.0 340.088196 13432.0 341.045868 17536.0 342.055237 16632.0 344.067657 15855.0 352.038055 15529.0 354.008545 4210.0 354.053955 28867.0 356.028595 42225.0 356.075531 8575.0 356.122162 6820.0 366.054779 17054.0 370.048798 90989.0 372.06424 18486.0 382.048462 18733.0 384.064087 26339.0 386.079224 52657.0 387.091492 4276.0 394.049622 22517.0 398.043243 23087.0 400.096344 8084.0 403.724091 4382.0 412.058197 23282.0 428.089874 1388873.0 473.147797 2088624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116452 PEPMASS=495.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-5-(3,4,5-trimethoxyphenyl)(1,2,4-triaz ol-3-ylthio)]-N,N-dimethylacetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=O)N(C)C)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC INCHI=InChI=1S/C22H24N4O6S/c1-25(2)19(27)11-33-22-24-23-21(13-8-17(28-3)20(30-5)18(9-13)29-4)26(22)14-6-7-15-16(10-14)32-12-31-15/h6-10H,11-12H2,1-5H3 INCHIAUX=GDPOIUMOSWQWJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116452 SCANS=14018 73.396721 2555.0 73.942627 2667.0 82.381607 3019.0 92.35836 3777.0 102.584183 2933.0 104.263527 2945.0 134.179611 3107.0 140.013702 42553.0 157.936203 3138.0 216.062317 5062.0 378.104858 59777.0 394.045807 4524.0 450.070679 6640.0 479.09964 3674.0 480.109283 5365.0 495.129608 2488518.0 513.140442 6520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116453 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-2-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2n1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116453 SCANS=14019 64.175598 436508.0 65.083054 407125.0 66.726486 473781.0 73.934753 484232.0 90.249603 516179.0 92.353287 455375.0 128.049545 44557508.0 146.060013 325935680.0 174.054871 105474736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116454 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116454 SCANS=14020 56.049931 72546.0 58.065578 25436.0 65.039062 3811.0 67.05455 14264.0 68.049767 5381.0 70.065514 26185.0 72.044762 4819.0 79.054352 46433.0 80.049843 31508.0 81.0336 5687.0 81.069702 4243.0 82.065231 40422.0 83.049217 4101.0 84.04464 4694.0 91.054108 60740.0 92.049629 5168.0 93.057442 8584.0 93.069939 37839.0 94.065117 208618.0 95.049622 4104.0 96.044708 9203.0 96.080849 24708.0 98.060043 8659.0 103.054153 84810.0 105.069771 55646.0 106.064972 46054.0 107.048851 4923.0 107.072731 16395.0 107.085419 42174.0 108.080643 199437.0 109.064583 5815.0 111.043716 16412.0 113.059677 8524.0 115.054176 63807.0 116.049927 4467.0 117.069794 470474.0 118.064888 51165.0 119.04911 15720.0 119.085541 18685.0 120.080803 31586.0 121.064934 6476.0 122.09642 18625.0 127.054367 7059.0 128.049957 13933.0 128.061905 9484.0 129.07016 29556.0 130.065125 165834.0 131.049042 8876.0 131.072983 15204.0 131.085419 6228.0 132.080673 66138.0 133.06459 19214.0 134.096283 413457.0 135.080551 21163.0 136.075333 17246.0 138.091141 9515.0 142.066193 4965.0 143.072968 228643.0 143.634705 8838.0 144.080673 9634266.0 144.529984 8141.0 144.541229 4616.0 145.064972 58709.0 146.059708 18260.0 146.096024 55764.0 147.044586 4655.0 147.080643 6142.0 147.104172 26223.0 148.075821 6061.0 148.111343 7554.0 149.059677 19229.0 150.09137 8300.0 151.074951 6263.0 152.07016 4140.0 152.106796 62348.0 153.054367 20573.0 154.065262 7770.0 155.059814 38315.0 155.072449 5392.0 156.080505 45806.0 157.087692 4811.0 158.096283 152078.0 159.067841 19726.0 160.075043 19662.0 162.091171 201570.0 163.075058 17452.0 164.107101 37421.0 165.091415 5924.0 166.086304 19626.0 166.122772 8467.0 167.072403 17596.0 168.0802 37427.0 169.088425 16155.0 170.096176 45732.0 171.092178 16703.0 174.091141 74870.0 177.090012 6222.0 178.086105 31300.0 180.081223 29159.0 180.101501 249886.0 181.087708 24031.0 182.09671 48902.0 184.099335 21092.0 190.086166 6179.0 192.101578 499024.0 193.087082 7916.0 194.097183 49014.0 194.117172 629139.0 195.103928 19881.0 196.111633 22313.0 197.106476 8426.0 198.537445 4258.0 199.122925 5445.0 205.087479 6711.0 206.096054 41987.0 206.117294 86368.0 207.103729 7033.0 208.112198 95098.0 208.13324 7726.0 209.119827 45504.0 210.090454 19500.0 210.112473 23025.0 212.127823 677089.0 218.09584 21414.0 219.104019 6738.0 220.111526 57364.0 221.120483 28581.0 222.12767 13720.0 223.123505 5937.0 224.127777 618703.0 230.096237 15205.0 231.103973 9523.0 232.111557 19038.0 233.120056 6751.0 234.127121 24941.0 237.13884 4122.0 245.119308 5317.0 246.12764 29339.0 248.142914 48955.0 260.142914 32310.0 262.122253 6948.0 276.138 20557.0 278.152039 4583.0 280.134521 5468.0 288.137543 5943.0 294.14859 21818.0 295.180206 5934.0 305.164825 30024.0 306.148712 9378.0 308.163452 37198.0 320.164825 16048.0 323.175018 45464.0 337.190338 105078.0 338.176086 8142.0 353.475128 4601.0 355.200958 7323692.0 356.938263 8414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116455 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116455 SCANS=14021 53.77174 7041.0 55.491901 5738.0 56.049931 114873.0 58.065639 45266.0 67.054443 11940.0 68.049782 6838.0 70.065598 63327.0 72.044609 7100.0 73.944359 4921.0 77.03878 8680.0 79.054443 76676.0 80.049759 70058.0 81.033539 19210.0 81.06987 20221.0 82.065247 76805.0 83.049263 9909.0 84.044563 4643.0 87.044167 5138.0 89.038528 6279.0 91.054237 136725.0 92.049561 8249.0 93.057404 33415.0 93.06987 62179.0 94.065193 395199.0 95.073013 19707.0 95.085373 8046.0 96.044418 20702.0 96.080566 56346.0 98.060043 8836.0 103.054161 156351.0 104.048813 5428.0 105.069748 111899.0 106.065224 101399.0 107.049004 19826.0 107.07267 52459.0 107.085472 93721.0 108.044327 5732.0 108.080673 381948.0 109.06501 12160.0 110.060143 6471.0 110.096313 8590.0 111.0439 24345.0 113.059662 29109.0 115.054237 128400.0 116.04892 5935.0 117.069794 959298.0 118.065079 108607.0 119.049149 25155.0 119.085938 40619.0 120.080811 70284.0 121.064308 22116.0 122.096779 35292.0 123.080589 6520.0 124.075592 10211.0 126.09214 4860.0 127.053833 18557.0 128.049576 28020.0 128.062042 23445.0 129.058792 7970.0 129.069733 51545.0 130.065125 305489.0 131.04921 11312.0 131.072906 40816.0 131.085464 25998.0 132.080582 121959.0 133.064682 38170.0 134.096375 823628.0 135.080658 32549.0 135.104568 5186.0 136.075027 16556.0 138.091415 29959.0 139.07486 9917.0 142.065613 11595.0 143.072983 476072.0 143.084167 16272.0 143.633163 10421.0 144.080734 19373190.0 144.530472 19719.0 145.064789 126978.0 146.05986 26983.0 146.096085 116802.0 147.080109 18674.0 147.104126 40028.0 148.076141 9231.0 148.111343 10494.0 149.059448 42050.0 149.083313 6362.0 150.091171 29908.0 151.075134 22028.0 152.070633 11409.0 152.106766 144561.0 153.054184 44841.0 154.06575 5685.0 155.060089 68581.0 155.072906 16450.0 156.080963 101864.0 157.063751 5831.0 157.088486 11657.0 158.096344 317846.0 159.067627 34521.0 160.075287 39420.0 161.058929 10864.0 162.091248 427112.0 163.075378 34576.0 164.106659 67861.0 165.091156 27926.0 166.085968 29983.0 166.122589 35759.0 167.072449 32325.0 168.08049 91917.0 169.088638 26900.0 170.096375 88167.0 171.091797 22675.0 172.111816 7232.0 174.091141 154766.0 177.09108 18379.0 178.085846 55281.0 179.07019 5691.0 180.0811 79226.0 180.101471 529163.0 181.087708 40777.0 182.096085 70167.0 184.076279 6371.0 184.09906 32725.0 185.108231 6592.0 190.085556 5508.0 191.071289 6508.0 192.101654 981284.0 193.087662 9888.0 194.09729 89942.0 194.117233 1285078.0 195.103455 25038.0 196.075272 9361.0 196.112686 47305.0 197.107086 11248.0 198.112976 8494.0 204.079941 10507.0 205.088409 19223.0 206.096115 66594.0 206.117432 198247.0 207.104355 35145.0 208.111954 174554.0 208.131897 12822.0 209.119781 111890.0 210.090927 25919.0 210.112045 42512.0 212.127899 1375535.0 217.088791 8294.0 218.097137 40771.0 219.104004 26794.0 220.112091 117354.0 221.120621 50735.0 222.127808 29387.0 223.121674 7552.0 224.127808 1219284.0 226.143112 8815.0 230.095825 9868.0 231.104111 27259.0 232.112732 35121.0 233.119446 12036.0 234.127747 56675.0 237.137177 11336.0 243.982666 6031.0 244.11145 20203.0 245.120697 9001.0 246.127426 60803.0 248.11058 9419.0 248.142761 116793.0 258.127502 7807.0 260.142273 78927.0 261.146667 5237.0 262.121063 18265.0 264.138611 8527.0 274.122375 8943.0 276.137817 32687.0 277.169342 19858.0 278.152405 10765.0 280.134399 10198.0 285.479156 6483.0 288.138092 20178.0 292.133392 8397.0 294.148621 51585.0 295.181244 8347.0 305.165314 59331.0 306.148102 39926.0 308.163788 98623.0 320.164276 29398.0 323.174347 78643.0 324.158081 5388.0 326.175201 19724.0 337.19043 235439.0 338.1745 26812.0 350.037933 4928.0 353.470428 9398.0 354.1922 11758.0 355.200958 14626385.0 356.946442 9762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116456 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116456 SCANS=14022 54.317768 2137.0 57.979111 2336.0 64.868263 2099.0 156.082581 2385.0 169.076813 2974.0 176.928619 3195.0 212.004044 2501.0 262.928131 2699.0 265.135223 3179.0 293.165833 22428.0 303.151611 9467.0 321.16214 14547.0 353.187897 73360.0 353.23819 3399.0 399.152771 2766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116457 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116457 SCANS=14023 52.505959 2061.0 58.491631 2442.0 59.72847 2169.0 86.267738 2166.0 92.381081 2665.0 101.977798 2445.0 104.288033 3445.0 136.215469 2326.0 166.634552 2477.0 176.603531 2158.0 274.895813 2724.0 304.47171 2399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116458 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116458 SCANS=14024 50.079491 1991.0 70.535393 1996.0 81.315109 2325.0 82.400169 2391.0 176.930191 2914.0 208.922348 8916.0 228.342926 2670.0 232.476944 2443.0 293.164581 10461.0 321.160034 5654.0 353.186707 40309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116459 PEPMASS=377.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116459 SCANS=14025 63.620281 2333.0 71.568489 2527.0 72.177094 2264.0 88.555634 2474.0 104.537033 2684.0 127.781914 2428.0 132.418961 2335.0 176.489716 2527.0 178.631927 2328.0 377.182922 556441.0 390.447296 2652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116460 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116460 SCANS=14026 64.851067 2222.0 85.389214 2144.0 92.390541 2956.0 110.290733 2460.0 136.224594 2833.0 146.961365 3518.0 351.649048 2143.0 352.871796 3868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116461 PEPMASS=377.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116461 SCANS=14027 58.065559 3475.0 59.021629 2205.0 61.097382 2184.0 66.981483 2162.0 83.154938 2172.0 94.407867 2174.0 236.016495 2676.0 287.141327 2891.0 316.881805 2883.0 332.523743 2697.0 377.182739 438785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116462 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116462 SCANS=14028 57.03392 4983.0 69.034081 4778.0 94.0299 4180.0 95.049767 4818.0 96.045158 14150.0 104.296257 3050.0 123.045372 3562.0 130.065765 2945.0 142.066513 18548.0 148.95636 10257.0 150.092743 2884.0 150.149582 2815.0 156.081848 47843.0 167.0616 3165.0 169.077225 77663.0 178.087692 34298.0 181.076935 6163.0 182.060852 3018.0 183.092422 21827.0 185.108749 32336.0 192.103424 5345.0 195.09314 3052.0 197.108795 3738.0 199.396072 2802.0 202.372208 2526.0 216.922256 26142.0 216.944305 4733.0 221.108429 10364.0 223.124115 10750.0 233.106598 4204.0 236.108307 5590.0 256.91449 3123.0 257.43634 2487.0 260.107971 3031.0 262.124786 3199.0 264.140778 4135.0 265.13501 38922.0 275.155304 35731.0 277.138458 5128.0 277.170319 39592.0 284.910675 11258.0 293.166168 254560.0 303.150482 101527.0 321.161133 140630.0 335.178314 3228.0 353.187256 803145.0 364.937622 3086.0 620.061462 2737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116463 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rauwolscine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15+,17+,18+,19+/m1/s1 INCHIAUX=BLGXFZZNTVWLAY-DIRVCLHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116463 SCANS=14029 66.744614 2464.0 69.034447 2353.0 73.956757 3173.0 94.029922 4188.0 95.050179 5813.0 96.045403 19283.0 123.045158 5306.0 136.219208 2569.0 142.066467 23175.0 149.614105 2429.0 154.067474 2683.0 156.081863 44198.0 167.060669 4211.0 169.077499 51502.0 174.362137 2202.0 178.087799 23338.0 181.076996 3587.0 183.093582 18473.0 184.077194 2544.0 185.108154 22171.0 216.921677 10437.0 221.107803 10181.0 223.124039 5270.0 236.108032 12602.0 264.139496 4775.0 265.135315 21077.0 275.155731 21886.0 277.139893 2269.0 277.170837 22985.0 284.91153 3272.0 293.166077 123492.0 301.132629 2651.0 303.149719 38058.0 303.185272 3416.0 319.147491 3371.0 321.161133 60705.0 353.187286 480223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116464 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4'-Hydroxy-2',4,6'-trimethoxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2c(OC)cc(O)cc2OC)cc1 INCHI=InChI=1S/C18H18O5/c1-21-14-7-4-12(5-8-14)6-9-15(20)18-16(22-2)10-13(19)11-17(18)23-3/h4-11,19H,1-3H3/b9-6+ INCHIAUX=FQZORWOCAANBNC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116464 SCANS=14030 53.03904 20781.0 55.01836 4223.0 63.02319 3431.0 65.038963 55514.0 66.046921 4960.0 67.054604 12786.0 68.026176 3833.0 68.99749 18842.0 69.033798 21162.0 73.876892 3424.0 73.952591 3590.0 79.054459 71085.0 80.025902 35197.0 81.033653 20876.0 82.041298 4690.0 82.395264 3574.0 83.049347 17157.0 91.017723 3901.0 91.054039 5705.0 91.44371 3436.0 92.376411 4239.0 93.03347 63645.0 94.041344 27583.0 95.012978 19856.0 95.049149 202586.0 95.056122 6808.0 96.306458 3208.0 97.064522 25816.0 99.04438 9725.0 103.054062 47837.0 105.069557 31534.0 107.049011 17052.0 108.020317 16237.0 109.028351 15208.0 109.064827 36685.0 110.035927 12422.0 111.043953 93511.0 112.252296 3570.0 113.059303 14783.0 118.041039 68487.0 119.012863 6607.0 121.027992 41565.0 121.064621 86137.0 122.036057 21839.0 123.043762 63101.0 125.023537 4452.0 125.059517 148295.0 133.064636 674624.0 134.072144 5879.0 135.043655 19989.0 135.080154 4116.0 137.023117 14993.0 137.059692 29495.0 138.030991 281339.0 139.039566 3881.0 141.05452 44783.0 147.080307 14661.0 149.022995 16682.0 151.038818 101436.0 151.074905 4980.0 153.054321 56797.0 155.03363 18558.0 161.059525 868720.0 162.874817 3814.0 166.025879 292298.0 180.419464 3106.0 181.049255 6780996.0 184.036316 398685.0 199.059509 31831.0 239.070877 4443.0 273.110229 11910.0 282.088043 4975.0 299.089783 4932.0 300.101227 4514.0 315.121887 2824196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116465 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4'-Hydroxy-2',4,6'-trimethoxychalcone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2c(OC)cc(O)cc2OC)cc1 INCHI=InChI=1S/C18H18O5/c1-21-14-7-4-12(5-8-14)6-9-15(20)18-16(22-2)10-13(19)11-17(18)23-3/h4-11,19H,1-3H3/b9-6+ INCHIAUX=FQZORWOCAANBNC-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116465 SCANS=14031 57.437 2136.0 66.744942 2387.0 67.908203 2262.0 86.114151 2163.0 97.857536 2539.0 112.368782 2895.0 121.046257 2188.0 125.02079 10740.0 129.953903 2427.0 137.056686 2439.0 139.036285 3174.0 150.201233 2043.0 193.083984 9505.0 207.098831 4748.0 221.115005 3167.0 238.668625 2557.0 249.181061 4029.0 289.591125 2269.0 315.114349 2260.0 317.052551 2377.0 319.224823 3152.0 336.092834 2786.0 337.103546 150760.0 337.173706 4851.0 337.232605 38113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116466 PEPMASS=427.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-bromophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(Br)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23BrN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=IMOMMVGDAJNVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116466 SCANS=14032 54.03442 4768.0 55.018341 4763.0 55.042122 6638.0 56.04995 340205.0 57.057781 50395.0 58.06567 72350.0 63.023579 21348.0 63.672779 8674.0 64.031509 5417.0 65.039047 19922.0 66.046791 246379.0 68.025703 17625.0 68.049789 105161.0 69.045143 29006.0 70.065437 127135.0 71.06073 76806.0 71.073357 28717.0 72.080887 7061.0 80.049797 7714.0 81.057602 9780.0 82.052818 11941.0 82.065323 7990.0 83.060623 2530664.0 84.068451 299774.0 84.072807 4934.0 85.076233 520837.0 86.084396 8570.0 87.091873 25896.0 89.038673 466473.0 90.046532 1248791.0 91.054337 67403.0 94.041359 27126.0 95.061592 6174.0 97.076073 1823520.0 98.083672 39816.0 99.091743 80103.0 103.054314 8138.0 104.062103 30630.0 105.069817 31052.0 107.04937 7918.0 115.053596 48663.0 116.061882 32440.0 117.069611 94525.0 118.064682 12362.0 119.085342 46482.0 120.08049 20576.0 121.06443 28140.0 122.036232 25981.0 122.071739 38663.0 128.061539 45066.0 129.069351 62076.0 130.06488 86967.0 131.074219 12668.0 131.085281 156479.0 132.056488 8635.0 132.08078 6651.0 133.064606 9666.0 133.089432 5321.0 136.200882 6293.0 141.07074 8830.0 143.085724 22591.0 144.056046 7268.0 144.081207 7493.0 145.064667 947680.0 146.06041 9844.0 146.072861 64430.0 146.096725 22918.0 147.080399 129580.0 156.080017 7416.0 157.064621 67788.0 157.088669 11827.0 157.964066 6416.0 158.072739 32337.0 158.0961 9956.0 159.080322 459971.0 160.051041 49869.0 160.075516 24703.0 160.111862 29355.0 161.059906 123820.0 162.091614 58423.0 163.099106 245206.0 168.080215 6099.0 168.397736 22267.0 168.96463 20795218.0 169.534271 23052.0 170.096329 35740.0 170.962723 23984.0 171.079865 24364.0 172.05188 30583.0 172.074631 8015.0 172.111557 11026.0 173.059143 148709.0 173.083084 73695.0 174.067459 151110.0 174.091141 127218.0 175.075165 91724.0 181.089111 6530.0 181.972778 90841.0 182.980362 35885.0 184.074249 9619.0 185.060211 12099.0 186.052109 8572.0 186.07045 15067.0 186.0914 59969.0 187.076477 64289.0 187.099197 34324.0 188.07074 42531.0 188.106689 799223.0 195.975571 34186.0 197.059067 11025.0 197.990875 150765.0 198.092209 12505.0 200.070724 54264.0 200.107651 12471.0 201.077606 47023.0 201.115173 8345.0 202.085938 111309.0 203.094101 128809.0 204.099548 8130.0 209.968796 7668.0 209.991089 232176.0 210.600555 7709.0 212.006714 1789429.0 212.068375 47750.0 213.077972 11053.0 214.085739 172580.0 215.096085 44595.0 215.115646 6526.0 216.1017 2697744.0 217.10408 10316.0 221.992081 11600.0 224.007523 82273.0 224.99939 19218.0 226.085922 29901.0 228.100998 67054.0 229.134262 58273.0 230.114838 6531.0 230.140381 10592.0 233.094635 12963.0 234.103973 23276.0 236.008743 7111.0 240.10054 11728.0 251.018219 48425.0 252.025711 29883.0 253.033218 130379.0 254.040253 65092.0 255.11351 21665.0 257.127869 286836.0 258.135895 540716.0 261.089996 40606.0 265.031006 11229.0 313.020538 29913.0 384.05777 6820.0 424.823792 6674.0 427.10083 12679222.0 429.397247 10897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116467 PEPMASS=853.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(3-bromophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(Br)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23BrN2O2/c1-16-5-6-20-18(13-22(26)27-21(20)11-16)15-25-9-7-24(8-10-25)14-17-3-2-4-19(23)12-17/h2-6,11-13H,7-10,14-15H2,1H3 INCHIAUX=IMOMMVGDAJNVCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116467 SCANS=14033 118.634888 4147.0 131.084793 3927.0 145.06488 35970.0 163.099197 19602.0 168.964691 934865.0 180.334381 4024.0 188.107239 20487.0 197.990936 5256.0 203.093964 8003.0 208.320923 4271.0 208.340332 14969.0 209.991394 7660.0 212.006683 114459.0 212.027634 5984.0 214.086472 16275.0 216.10199 148665.0 224.007324 4340.0 224.740082 4316.0 231.026413 4724.0 252.024979 5518.0 253.033051 15820.0 257.128204 9122.0 258.136505 30474.0 358.281464 4124.0 427.101166 1346502.0 791.59552 4375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116468 PEPMASS=380.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-3-(3,4,5-trimethoxyphenyl)propanamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC INCHI=InChI=1S/C18H25N3O4S/c1-18(2,3)16-20-21-17(26-16)19-14(22)8-7-11-9-12(23-4)15(25-6)13(10-11)24-5/h9-10H,7-8H2,1-6H3,(H,19,21,22) INCHIAUX=DQCDVLOLHGLVKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116468 SCANS=14034 55.054699 6291.0 57.067371 5656.0 57.070351 90978.0 59.990681 14611.0 71.981056 3636.0 72.665733 3036.0 74.006149 5025.0 74.597488 3032.0 75.00145 549430.0 83.0728 4427.0 84.080933 20194.0 84.985573 5755.0 89.042236 36734.0 91.054192 12842.0 92.360199 3379.0 102.012009 304115.0 107.048889 7321.0 109.065567 4319.0 112.570549 3341.0 116.027527 6389.0 116.05275 176520.0 121.06427 5183.0 123.043892 7018.0 123.079758 2795.0 133.064484 4237.0 135.044205 4746.0 136.051865 5792.0 137.059631 42202.0 138.06723 34165.0 141.047958 102807.0 143.051041 24881.0 148.051758 205586.0 149.05986 5327.0 151.038727 12398.0 158.074524 4484229.0 162.905457 2998.0 163.075699 3941.0 165.05397 25465.0 166.062332 18616.0 179.07045 5894.0 180.077194 27102.0 181.085739 2488015.0 190.061752 27876.0 191.069351 24090.0 193.048981 5869.0 194.626633 3036.0 195.101852 30564.0 208.072083 6454.0 223.096191 221559.0 348.138428 22276.0 380.163116 1808258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116469 PEPMASS=402.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-3-(3,4,5-trimethoxyphenyl)propanamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC INCHI=InChI=1S/C18H25N3O4S/c1-18(2,3)16-20-21-17(26-16)19-14(22)8-7-11-9-12(23-4)15(25-6)13(10-11)24-5/h9-10H,7-8H2,1-6H3,(H,19,21,22) INCHIAUX=DQCDVLOLHGLVKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116469 SCANS=14035 51.446468 2843.0 54.330479 2806.0 57.416481 2525.0 63.654881 3044.0 92.361794 2712.0 116.205856 2545.0 118.633202 3569.0 138.071091 57604.0 152.809402 3267.0 180.105881 5955.0 215.427002 2912.0 245.077499 14724.0 345.079865 2968.0 387.12088 12052.0 402.145142 2968413.0 409.399597 3165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116470 PEPMASS=378.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-3-(3,4,5-trimethoxyphenyl)propanamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC INCHI=InChI=1S/C18H25N3O4S/c1-18(2,3)16-20-21-17(26-16)19-14(22)8-7-11-9-12(23-4)15(25-6)13(10-11)24-5/h9-10H,7-8H2,1-6H3,(H,19,21,22) INCHIAUX=DQCDVLOLHGLVKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116470 SCANS=14036 57.975189 73211.0 59.467991 2189.0 68.056831 2954.0 72.986366 16122.0 92.371239 2676.0 95.510483 2807.0 104.160103 2829.0 113.989906 5411.0 135.044678 9527.0 137.800278 2816.0 139.862656 2808.0 150.032211 37479.0 156.060349 42981.0 160.052048 4544.0 162.707535 3077.0 164.047379 4489.0 165.055862 130850.0 177.380661 2493.0 178.540314 2580.0 179.071655 10090.0 189.043732 31175.0 190.051071 46870.0 203.95076 2622.0 204.066757 160563.0 233.056824 124566.0 243.99028 3880.0 247.072937 35355.0 248.080322 148448.0 263.10379 265888.0 290.075226 3364.0 293.987183 3577.0 304.086884 3946.0 305.0979 5363.0 306.300385 2391.0 348.102203 3754.0 363.12793 3624.0 378.149506 743051.0 598.924377 2597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116471 PEPMASS=272.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-benzylcarboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2ccccc2)cc1OC INCHI=InChI=1S/C16H17NO3/c1-19-14-9-8-13(10-15(14)20-2)16(18)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18) INCHIAUX=MKWVXVLEKSXJMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116471 SCANS=14037 58.953411 3300.0 63.02343 7852.0 65.039001 330309.0 68.997566 5431.0 77.039307 6550.0 79.018143 4731.0 79.054558 66255.0 81.070183 15571.0 89.039192 4703.0 90.829407 17692.0 91.05439 13690228.0 91.280312 8102.0 94.041161 25706.0 95.049141 5967.0 98.035942 6318.0 105.03315 4227.0 107.049072 49922.0 108.056831 4244.0 109.028198 66661.0 109.065193 26890.0 122.035927 39092.0 124.051857 910042.0 126.031303 23039.0 132.080795 7037.0 136.052139 6352.0 139.075272 796578.0 149.046967 8197.0 151.075287 24538.0 154.026093 6347.0 155.069672 33340.0 164.070358 143373.0 165.05455 1817800.0 194.08078 9134.0 201.254486 4948.0 207.644608 4864.0 272.127747 4607349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116472 PEPMASS=294.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-benzylcarboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCc2ccccc2)cc1OC INCHI=InChI=1S/C16H17NO3/c1-19-14-9-8-13(10-15(14)20-2)16(18)17-11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,17,18) INCHIAUX=MKWVXVLEKSXJMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116472 SCANS=14038 57.35294 2273.0 60.958092 10970.0 104.106827 2783.0 104.29129 2859.0 110.209129 2685.0 151.97438 2300.0 195.065674 5695.0 252.121735 2864.0 262.08432 2356.0 271.088074 3589.0 277.23822 2354.0 294.109711 1446084.0 335.135559 11627.0 468.509796 2894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116473 PEPMASS=350.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-chlorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20ClNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=MGFFDRJIQFLUKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116473 SCANS=14039 51.023392 76545.0 53.03896 87699.0 55.01841 12112.0 60.536739 14145.0 65.038513 15337.0 75.023453 66992.0 77.038879 32517.0 79.054222 20880.0 81.033546 29626.0 81.070068 24462.0 86.999603 125890.0 95.049347 120267.0 104.049362 760120.0 105.057213 1348423.0 109.064751 117917.0 110.999687 73127.0 111.043297 15378.0 112.007294 572213.0 113.01503 380636.0 129.010162 52241.0 135.925278 16443.0 137.059586 94298.0 138.011078 20425.0 138.067566 26630.0 139.005753 54352.0 139.039368 173066.0 139.595963 30899.0 140.026001 44696700.0 140.458923 30535.0 153.054489 24318.0 154.062225 4543410.0 169.085678 2792415.0 176.626343 12306.0 181.051163 22062.0 193.085632 93343.0 211.096191 6946859.0 250.133743 15036.0 290.000153 15650.0 298.03537 17282.0 350.113831 31673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116474 PEPMASS=384.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-chlorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20ClNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=MGFFDRJIQFLUKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116474 SCANS=14040 57.05859 2243.0 75.682213 2343.0 82.41301 2230.0 82.421051 3061.0 83.60598 2193.0 90.780098 2241.0 92.481377 2548.0 102.557663 2099.0 103.779747 2537.0 103.980614 2005.0 109.976196 2317.0 121.579613 2311.0 129.380096 2251.0 271.551147 2270.0 521.087708 2895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116475 PEPMASS=394.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-chlorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2cccc(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H20ClNO4/c1-22-16-9-12(10-17(23-2)18(16)24-3)15(21)7-8-20-14-6-4-5-13(19)11-14/h4-6,9-11,20H,7-8H2,1-3H3 INCHIAUX=MGFFDRJIQFLUKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116475 SCANS=14041 66.754013 3217.0 76.989952 2329.0 92.390343 2627.0 94.71492 2519.0 101.952042 4600.0 104.30162 2507.0 118.673393 2597.0 124.695969 2198.0 128.50856 2594.0 147.779419 2127.0 184.448807 2279.0 186.507736 2378.0 189.931137 3505.0 215.553467 2931.0 219.214691 2294.0 242.93512 2362.0 273.945618 2502.0 393.980072 14668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116476 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoli ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1ccc3c(c1)OCO3)NCC2 INCHI=InChI=1S/C20H23NO4/c1-3-22-18-9-13-7-8-21-20(15(13)11-19(18)23-4-2)14-5-6-16-17(10-14)25-12-24-16/h5-6,9-11,20-21H,3-4,7-8,12H2,1-2H3 INCHIAUX=MMDMTPSUPYIQCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116476 SCANS=14042 51.023891 23473.0 53.039021 5225.0 55.018299 24145.0 60.419128 4755.0 65.039139 9827.0 67.054527 18941.0 68.050697 4013.0 73.956383 5917.0 77.038696 93274.0 79.054489 532456.0 81.033524 27149.0 82.85688 4972.0 91.05442 59247.0 92.372231 4810.0 95.049156 71014.0 97.028023 6215.0 103.053978 58943.0 105.033401 206612.0 105.042122 8521.0 105.045052 9522.0 105.069908 8744.0 107.049187 33730.0 109.064873 6753.0 117.05706 7634.0 118.064949 453389.0 119.04921 58691.0 119.073212 9602.0 119.637421 4144.0 121.064842 5811.0 122.059723 8416.0 123.043999 124506.0 129.069458 6146.0 130.065155 22431.0 131.049194 29062.0 131.073532 9311.0 132.080872 15849.0 133.064255 6353.0 134.059662 95478.0 135.043915 17614766.0 136.052475 5953.0 136.075394 26680.0 137.059662 106353.0 141.069824 28140.0 145.063843 14699.0 146.059891 1852691.0 147.044067 222774.0 147.06752 317104.0 147.079391 15043.0 148.075287 51253.0 149.047043 9960.0 149.059647 57087.0 150.054703 215678.0 150.090958 6104.0 151.075134 51430.0 152.061432 6790.0 153.069229 46184.0 155.085632 33795.0 157.064835 17471.0 159.0439 289472.0 160.051346 8178.0 160.075668 24089.0 161.060806 5420.0 162.054749 287299.0 163.062439 74518.0 163.075363 40556.0 164.070633 97152.0 164.106842 6811.0 165.069595 340667.0 165.090363 36874.0 166.077164 8070.0 167.08519 26619.0 169.065277 17766.0 173.059555 9292.0 174.091003 234500.0 175.098984 2416280.0 176.069977 52399.0 176.10759 31438.0 177.06813 17542.0 178.086121 58549.0 179.106567 57045.0 181.06456 78124.0 182.071396 33332.0 183.080307 76227.0 185.059265 29488.0 187.076157 18451.0 190.08606 99699.0 191.093872 118462.0 192.101395 82923.0 193.064651 321481.0 193.099655 14002.0 193.122391 23440.0 194.072723 37010.0 195.078918 35128.0 197.058975 36910.0 199.07486 52472.0 201.090149 7704.0 203.10704 40238.0 206.116959 7005.0 207.125153 57992.0 209.059387 81682.0 210.067169 116489.0 211.074982 542250.0 216.376282 5550.0 218.117538 29609.0 220.132812 1648608.0 221.059311 481453.0 221.097122 14310.0 222.066895 62572.0 222.104141 22434.0 223.074905 529953.0 224.083084 9623.0 225.054169 29675.0 226.062057 29929.0 227.069061 35775.0 227.106857 8476.0 235.075958 10168.0 237.054123 33654.0 238.062271 71882.0 238.097488 8693.0 239.069992 449604.0 239.106293 449398.0 240.077408 58577.0 241.085968 66487.0 249.089935 7680.0 250.066193 7119.0 250.098099 33915.0 251.069778 938634.0 252.077621 216122.0 253.04985 8177.0 253.085358 23433.0 254.056473 40025.0 254.089111 5809.0 255.064758 39943.0 266.091644 18668.0 267.065002 194766.0 267.101105 229301.0 267.13739 212132.0 268.072327 145458.0 269.080017 120900.0 278.093842 21050.0 279.099854 38019.0 280.108734 489711.0 281.081573 36248.0 283.096039 25201.0 285.112091 10751.0 295.095886 34877.0 295.132599 116030.0 296.103577 236411.0 297.111389 288977.0 299.12674 7314.0 311.126587 26313.0 313.143158 53960.0 323.12912 6247.0 325.142609 2529650.0 342.16922 3835356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116477 PEPMASS=181.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Ethylmercaptopurine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) INCHIAUX=XTJLAIOQORFEOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116477 SCANS=14043 56.965141 11240.0 61.01107 10903.0 62.00629 30715.0 67.02951 9857.0 70.941887 8576.0 71.952179 29701.0 71.990273 54195.0 84.95974 1164147.0 92.024452 14477.0 92.362259 7453.0 94.039909 333790.0 94.046288 16651.0 97.483299 8172.0 99.000999 198828.0 102.970123 118118.0 112.050507 92724.0 117.837128 8443.0 119.035019 1752349.0 120.043121 17661.0 120.980751 17471.0 121.050262 12809.0 125.004204 44191.0 126.011818 3358210.0 131.034668 8697.0 134.978424 17826.0 135.996429 87334.0 137.045624 661949.0 147.065994 49842.0 148.073975 38789.0 152.014954 416471.0 152.535095 27968.0 153.022675 44463188.0 153.512436 24282.0 157.01004 10148.0 158.012863 9280.0 162.973068 112322.0 180.984741 211334.0 181.053879 22411248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116478 PEPMASS=179.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Ethylmercaptopurine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) INCHIAUX=XTJLAIOQORFEOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116478 SCANS=14044 54.88068 2170.0 57.587791 2413.0 57.975121 25155.0 90.998032 60364.0 92.025299 50168.0 94.683647 2268.0 117.02079 10783.0 118.652077 2315.0 119.036148 51686.0 122.959183 47029.0 122.990379 3230.0 123.997559 12073.0 134.98793 87802.0 135.045181 3359.0 150.00058 943348.0 150.954315 101573.0 151.008377 1758806.0 178.949112 11661.0 178.979645 17142.0 179.03978 939100.0 268.528595 2375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116479 PEPMASS=203.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Ethylmercaptopurine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSc1ncnc2[nH]cnc12 INCHI=InChI=1S/C7H8N4S/c1-2-12-7-5-6(9-3-8-5)10-4-11-7/h3-4H,2H2,1H3,(H,8,9,10,11) INCHIAUX=XTJLAIOQORFEOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116479 SCANS=14045 50.341251 1891.0 61.010971 11290.0 62.018749 4144.0 78.485283 1974.0 84.959663 7766.0 92.358978 2661.0 146.330246 2179.0 152.065536 2061.0 179.954163 9480.0 203.035919 359333.0 203.141388 2286.0 203.828186 2643.0 213.33754 1988.0 368.960449 2359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116480 PEPMASS=368.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Bicuculline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116480 SCANS=14046 55.15147 3823.0 58.563 3533.0 65.03907 5603.0 91.054123 45865.0 103.054352 4806.0 119.049049 54342.0 121.028526 20042.0 131.049011 22044.0 131.072601 15027.0 135.044159 47941.0 137.059387 4371.0 141.07103 4125.0 146.059357 4144.0 147.04393 24363.0 149.023468 28610.0 149.059631 152939.0 152.062836 3825.0 153.069473 7077.0 159.044464 42953.0 159.067551 40702.0 160.051407 16364.0 160.075699 21019.0 161.059616 18447.0 161.083572 5150.0 163.039841 11155.0 163.054932 52453.0 165.069748 199116.0 167.048477 6598.0 167.08551 22357.0 174.05394 20792.0 175.040039 37820.0 175.062286 7592.0 176.070602 350170.0 177.018082 138735.0 177.069412 42899.0 179.033463 22473.0 179.049011 5678.0 179.085922 9796.0 181.064438 25534.0 187.038559 16053.0 187.057755 4503.0 188.051895 8069.0 188.07045 170203.0 189.078354 238341.0 190.086014 1140766.0 191.048813 214237.0 191.093506 20688.0 193.064621 204199.0 195.042984 8666.0 195.080017 27494.0 197.058701 6767.0 203.050888 5306.0 205.064651 149574.0 205.085129 7430.0 207.043472 6903.0 207.079803 16529.0 209.059662 50407.0 211.075104 17838.0 211.528061 5026.0 211.548767 4826.0 217.064835 5464.0 219.043762 294221.0 220.05162 14442.0 221.059479 492831.0 222.066681 15934.0 223.038025 7063.0 223.07515 204194.0 225.053802 29609.0 231.044235 8508.0 233.059341 360139.0 234.090775 4753.0 235.075378 85259.0 237.054611 83906.0 238.062439 6044.0 239.069885 26722.0 247.038528 145446.0 248.04483 8420.0 249.05423 3763498.0 251.069962 236068.0 251.093567 5766.0 251.09967 6688.0 253.048645 9202.0 259.036285 4675.0 261.054199 724910.0 262.061829 16376.0 263.069611 76965.0 264.042023 4686.0 264.073761 4637.0 265.049622 41047.0 266.055359 36207.0 267.064575 113749.0 275.070465 15862.0 277.049103 3556492.0 278.058685 31865.0 279.064636 1085080.0 281.043304 31400.0 281.079865 17938.0 282.050232 13701.0 289.048889 352248.0 290.054596 6507.0 291.06488 85923.0 292.07132 34959.0 293.044983 7613.0 293.081177 14858.0 295.059875 70411.0 297.073212 5306.0 303.064056 71098.0 305.040039 5491.0 306.050018 9035.0 307.059448 2310838.0 309.07663 31844.0 311.052979 32378.0 311.595337 4088.0 317.043945 8069.0 319.059052 261609.0 320.055359 56282.0 325.069702 155248.0 332.08963 5667.0 335.078888 44600.0 337.06958 66191.0 350.10379 32726.0 368.112244 6100242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116481 PEPMASS=390.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Bicuculline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3 INCHI=InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1 INCHIAUX=IYGYMKDQCDOMRE-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116481 SCANS=14047 93.280357 3755.0 103.054367 4270.0 119.04895 8025.0 131.049057 37097.0 132.080811 12460.0 135.044937 3957.0 146.654755 3421.0 148.03891 3413.0 149.059433 53308.0 159.043884 14096.0 160.076035 30031.0 161.059586 43723.0 162.090652 5614.0 174.055038 7174.0 175.062469 91620.0 190.08606 8464484.0 200.007248 3815.0 201.01709 24702.0 212.066803 4404.0 212.472778 3117.0 230.079132 4376.0 286.459381 4048.0 346.103577 5505.0 360.083801 133334.0 372.083374 4174.0 390.094116 995139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116482 PEPMASS=516.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1870348 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(C1)C(OC(C)=O)CC1C2CC2C3CN4CC(C)CCC4C(C)C3CCC21O INCHI=InChI=1S/C31H49NO5/c1-17-6-7-28-18(2)22-9-11-31(35)24(23(22)16-32(28)15-17)13-25-26(31)14-29(37-20(4)34)27-12-21(36-19(3)33)8-10-30(25,27)5/h17-18,21-29,35H,6-16H2,1-5H3/t17-,18-,21-,22-,23-,24+,25+,26-,27-,28+,29-,30-,31+/m1/s1 INCHIAUX=HXCNNBUQYOTILV-GJWALRBFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116482 SCANS=14048 52.436668 5092.0 55.05463 26407.0 56.049931 9425.0 64.18116 4900.0 67.054604 73940.0 67.286247 4392.0 69.070183 66295.0 70.065407 88213.0 74.141273 4649.0 79.054527 71243.0 81.064552 7300.0 81.070053 191641.0 82.065193 6489.0 82.397438 4761.0 83.085579 7049.0 84.080887 23955.0 91.054222 86707.0 92.377792 5700.0 93.069946 206013.0 95.048828 5789.0 95.085541 89266.0 96.080513 6897.0 98.09642 465694.0 99.449944 4676.0 104.288567 4896.0 105.069763 183512.0 107.085411 100743.0 109.101021 54157.0 110.09613 22970.0 111.104332 5402.0 112.111992 1859820.0 117.069878 44878.0 119.085503 101254.0 121.100983 30289.0 121.236633 4691.0 123.117302 4471.0 124.111862 111270.0 125.119438 7915.0 126.127617 68901.0 131.085358 57194.0 133.101212 62605.0 135.116653 11762.0 138.127762 11969.0 143.085236 64454.0 145.101059 113620.0 147.116364 39537.0 148.11203 5521.0 150.127502 9813.0 155.085281 38913.0 157.101089 81255.0 159.116745 73818.0 161.132324 71915.0 162.127914 25120.0 164.142853 105237.0 166.159348 20700.0 169.101364 32679.0 171.115707 38019.0 173.132172 28188.0 176.14296 6939.0 177.150711 10052.0 178.158447 62793.0 181.099884 9895.0 183.115829 40227.0 185.131805 28282.0 187.147141 7773.0 190.158356 30624.0 195.116669 23490.0 197.132706 64901.0 199.1483 32803.0 202.157547 5145.0 204.174149 10382.0 209.132324 25418.0 211.147858 21003.0 213.165222 5483.0 217.181747 52488.0 218.18959 7924.0 223.145752 7075.0 225.163452 9476.0 230.190384 30272.0 234.185135 25640.0 236.201324 37324.0 237.162674 9029.0 239.178802 8620.0 248.200195 6802.0 251.179474 31442.0 253.195053 30909.0 265.194214 5328.0 284.23996 8136.0 286.252106 21751.0 298.250336 8719.0 300.26947 8703.0 316.262238 22139.0 342.278534 29772.0 362.282135 9869.0 364.298859 7013.0 366.315491 28038.0 376.299866 20922.0 378.314728 588357.0 380.292328 67827.0 394.309784 132100.0 395.318298 6217.0 396.325317 14603188.0 438.017853 5064.0 438.335693 71033.0 453.831848 5994.0 456.346344 6953797.0 498.357666 7573.0 516.367676 13407469.0 519.420166 10749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116483 PEPMASS=425.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(4,5-diphenyl-1,2,4-triazol-3-ylthio)acetylamino]hexanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)O INCHI=InChI=1S/C22H24N4O3S/c1-2-3-14-18(21(28)29)23-19(27)15-30-22-25-24-20(16-10-6-4-7-11-16)26(22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,27)(H,28,29) INCHIAUX=MIFKRJOXBSFIMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116483 SCANS=14049 50.01553 8067.0 50.753132 4099.0 51.023602 16813.0 52.303768 3322.0 53.039028 20793.0 54.068501 3195.0 55.05481 4383.0 66.300011 3745.0 67.054779 4520.0 69.070107 24421.0 72.045013 3964.0 74.006187 4654.0 74.023888 5183.0 77.038521 39163.0 81.033669 14601.0 84.080971 43280.0 86.09655 35084.0 86.19413 4297.0 90.976639 4505.0 91.054367 16546.0 92.049438 8849.0 95.049141 49987.0 97.010468 5936.0 101.212791 4080.0 102.000969 40345.0 102.046463 9080.0 103.054199 3327962.0 104.049423 1397175.0 105.033447 3917031.0 109.010178 4038.0 111.354729 3777.0 114.091148 8736.0 117.044868 5999.0 117.399727 3761.0 117.657661 4216.0 118.643013 3990.0 119.060272 27829.0 121.01091 7806.0 127.772331 3671.0 130.067276 3776.0 131.060333 1440709.0 134.018539 6234.0 135.025497 7072.0 136.021164 59713.0 136.218552 4104.0 144.080734 31104.0 149.016693 379251.0 150.024704 4389.0 153.455078 4091.0 158.062943 21498.0 159.055191 1286719.0 163.032028 34094.0 180.080429 35909.0 194.083374 7820.0 200.082321 42399.0 208.098694 17667.0 222.102203 85417.0 224.052063 3834.0 226.385651 4650.0 233.09201 4907.0 252.05867 290252.0 253.065491 19466.0 254.074173 99029.0 266.07431 196500.0 288.918762 4618.0 294.069092 4457996.0 312.079987 73620.0 333.028717 4134.0 379.15741 22480.0 407.151581 31391.0 425.163361 2267364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116484 PEPMASS=423.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-(4,5-diphenyl-1,2,4-triazol-3-ylthio)acetylamino]hexanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)O INCHI=InChI=1S/C22H24N4O3S/c1-2-3-14-18(21(28)29)23-19(27)15-30-22-25-24-20(16-10-6-4-7-11-16)26(22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,27)(H,28,29) INCHIAUX=MIFKRJOXBSFIMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116484 SCANS=14050 52.702518 2166.0 55.22464 2254.0 57.975208 352298.0 60.549049 2562.0 72.974922 13917.0 74.292 2508.0 76.012932 2573.0 77.817322 2678.0 78.96315 2950.0 90.985779 73501.0 117.045647 21827.0 130.087357 585596.0 158.064529 17171.0 220.088394 71002.0 230.122742 3037.0 252.060242 406526.0 278.985413 4483.0 298.992462 3886.0 305.805695 2670.0 312.665863 2612.0 340.126953 2631.0 349.168304 24844.0 423.14975 56624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116485 PEPMASS=447.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(4,5-diphenyl-1,2,4-triazol-3-ylthio)acetylamino]hexanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)O INCHI=InChI=1S/C22H24N4O3S/c1-2-3-14-18(21(28)29)23-19(27)15-30-22-25-24-20(16-10-6-4-7-11-16)26(22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,27)(H,28,29) INCHIAUX=MIFKRJOXBSFIMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116485 SCANS=14051 60.898151 2605.0 65.098 2387.0 73.95652 2771.0 94.481712 2597.0 103.054253 36628.0 104.049347 16383.0 105.033379 38467.0 131.060593 17088.0 159.055359 13188.0 170.913879 2597.0 208.543945 5667.0 222.102493 4152.0 244.08432 20109.0 294.068848 37982.0 303.212585 5617.0 316.050934 136164.0 334.061401 168855.0 394.284821 2820.0 447.145355 982327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116486 PEPMASS=847.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-(4,5-diphenyl-1,2,4-triazol-3-ylthio)acetylamino]hexanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)O INCHI=InChI=1S/C22H24N4O3S/c1-2-3-14-18(21(28)29)23-19(27)15-30-22-25-24-20(16-10-6-4-7-11-16)26(22)17-12-8-5-9-13-17/h4-13,18H,2-3,14-15H2,1H3,(H,23,27)(H,28,29) INCHIAUX=MIFKRJOXBSFIMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116486 SCANS=14052 72.975273 7228.0 88.427803 3752.0 90.98584 147868.0 117.04586 29844.0 118.669167 4064.0 130.087402 711238.0 154.741501 3430.0 158.064209 14945.0 181.474426 4270.0 210.755005 3670.0 210.960587 4795.0 214.688141 4088.0 220.087967 97811.0 252.06015 439303.0 264.221497 3513.0 303.240936 5397.0 349.168121 28729.0 423.150024 517544.0 710.53241 4042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116487 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-methoxypurine, oxamethane CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=GOILPRCCOREWQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116487 SCANS=14053 50.753601 18751.0 55.02956 679329.0 67.029533 70699.0 69.045174 27509.0 73.953667 19087.0 82.040291 2563406.0 83.024193 209919.0 86.993233 22496.0 94.040138 2580592.0 96.055428 31374.0 108.055733 149496.0 110.034981 31986294.0 112.050323 294633.0 119.035492 119574.0 122.034126 33235.0 124.050537 372771.0 126.066513 41929.0 128.045441 2042411.0 133.051407 187175.0 136.037491 42334.0 137.045853 24305.0 138.029358 68354.0 151.061493 67038108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116488 PEPMASS=149.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-methoxypurine, oxamethane CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=GOILPRCCOREWQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116488 SCANS=14054 65.631973 2190.0 73.292519 2330.0 82.402313 2301.0 91.920776 2275.0 106.028481 3104.0 107.012253 8963.0 110.979973 2210.0 113.410477 2312.0 124.212273 2588.0 134.023376 1491408.0 135.480896 2382.0 135.950745 2335.0 147.186935 2160.0 149.046768 731331.0 155.403595 2304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116489 PEPMASS=173.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-methoxypurine, oxamethane CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4O/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=GOILPRCCOREWQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116489 SCANS=14055 51.94051 15037.0 55.935081 9502.0 56.96529 2195.0 67.935463 11704.0 71.929848 10990.0 72.930298 4064.0 72.937576 10139.0 76.57692 2136.0 83.930191 9421.0 85.94603 4459.0 89.94014 15782.0 90.903488 242892.0 90.940788 5298.0 90.948158 3387.0 99.003273 19693.0 101.940453 2988.0 102.948357 8307.0 107.950684 12395.0 108.913712 21006.0 108.951027 4443.0 113.963951 2548.0 117.935654 5260.0 118.943497 12229.0 119.951042 4058.0 122.019417 51154.0 125.962303 12285.0 128.951309 8928.0 130.966888 10392.0 131.929962 74454.0 131.950516 7868.0 131.968079 4430.0 132.003998 9995.0 136.198547 2672.0 139.209854 2503.0 140.951218 4399.0 143.975433 3282.0 148.976761 16716.0 149.940506 188627.0 149.962357 14486.0 149.977509 19945.0 150.014252 40056.0 167.950516 14784.0 167.972412 2595.0 172.956696 9551.0 172.977722 2274.0 173.028488 3603.0 173.043381 74618.0 173.078812 5018.0 173.107834 9645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116490 PEPMASS=368.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-chloro-4-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(F)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H19ClFNO4/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(22)6-7-21-12-4-5-14(20)13(19)10-12/h4-5,8-10,21H,6-7H2,1-3H3 INCHIAUX=CGVFTKMEVLRGLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116490 SCANS=14056 65.039337 2648.0 71.029533 2763.0 78.427467 3043.0 79.949219 2816.0 95.11203 2870.0 95.723686 2984.0 109.06485 15393.0 112.950577 2579.0 122.04007 44830.0 122.823036 2937.0 123.047897 102652.0 129.998138 44552.0 131.005844 16164.0 135.370087 3311.0 137.05986 17024.0 138.010468 4716.0 138.067032 3093.0 139.039169 15801.0 154.062546 676562.0 158.016876 4002066.0 169.086044 402169.0 193.085938 13001.0 199.044525 3623.0 211.096588 1073206.0 230.802414 2953.0 248.554321 3692.0 368.106079 5013.0 371.274841 2980.0 465.34903 3128.0 475.555969 3534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116491 PEPMASS=412.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-chloro-4-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(F)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H19ClFNO4/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(22)6-7-21-12-4-5-14(20)13(19)10-12/h4-5,8-10,21H,6-7H2,1-3H3 INCHIAUX=CGVFTKMEVLRGLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116491 SCANS=14057 66.755188 2711.0 78.919037 2114.0 82.411171 3428.0 92.3936 2956.0 113.56884 2485.0 124.712029 2339.0 136.248505 2697.0 137.65979 2429.0 144.002121 23471.0 157.999069 2619.0 170.442871 2312.0 411.984863 3211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116492 PEPMASS=402.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-chloro-4-fluorophenyl)amino]-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(F)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C18H19ClFNO4/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(22)6-7-21-12-4-5-14(20)13(19)10-12/h4-5,8-10,21H,6-7H2,1-3H3 INCHIAUX=CGVFTKMEVLRGLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116492 SCANS=14058 61.987991 16151.0 92.392776 2243.0 102.0429 2533.0 129.976288 9963.0 132.816116 2104.0 136.50386 2341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116493 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylindolinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2c3ccccc3CC2C)cc(OC)c1OC INCHI=InChI=1S/C19H21NO4/c1-12-9-13-7-5-6-8-15(13)20(12)19(21)14-10-16(22-2)18(24-4)17(11-14)23-3/h5-8,10-12H,9H2,1-4H3 INCHIAUX=YKIZOGMQIKZION-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116493 SCANS=14059 51.22472 2284.0 53.03896 21986.0 62.95134 2617.0 65.038963 9993.0 71.05619 2687.0 75.044243 2955.0 78.306923 2501.0 79.054482 66924.0 81.033707 31108.0 81.070129 32001.0 84.959488 3877.0 88.571877 2967.0 91.054176 3354.0 94.041252 9839.0 95.049332 10581.0 96.056839 27711.0 98.98423 5806.0 104.291344 3213.0 108.056969 15683.0 109.064598 54007.0 111.080528 17958.0 113.022903 6135.0 113.059372 4539.0 115.054123 26123.0 117.057259 15683.0 118.064941 67444.0 118.660004 2847.0 121.028099 4235.0 122.036148 43384.0 123.043716 3510.0 124.051773 67233.0 128.046814 18248.0 129.986877 3751.0 132.044144 22270.0 132.080566 143029.0 137.02301 6268.0 139.075241 129464.0 140.049255 3866.0 141.018433 18954.0 142.065018 52848.0 151.038971 6145.0 152.046631 162668.0 154.062775 5795.0 156.041336 42790.0 160.075439 242455.0 184.036591 14789.0 185.080444 13228.0 195.064911 1175179.0 328.153473 736546.0 328.245209 3776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116494 PEPMASS=350.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylindolinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2c3ccccc3CC2C)cc(OC)c1OC INCHI=InChI=1S/C19H21NO4/c1-12-9-13-7-5-6-8-15(13)20(12)19(21)14-10-16(22-2)18(24-4)17(11-14)23-3/h5-8,10-12H,9H2,1-4H3 INCHIAUX=YKIZOGMQIKZION-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116494 SCANS=14060 51.0984 2396.0 52.014118 2135.0 68.162804 2324.0 78.977333 2291.0 79.546013 2056.0 80.149803 2443.0 136.213898 2980.0 298.27478 2424.0 350.135284 251656.0 368.14502 9438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116495 PEPMASS=349.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(8-methyl-8-azabicyclo[3.2.1]oct-3-ylidene)azamethyl 3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)ON=C2CC3CCC(C2)N3C)cc(OC)c1OC INCHI=InChI=1S/C18H24N2O5/c1-20-13-5-6-14(20)10-12(9-13)19-25-18(21)11-7-15(22-2)17(24-4)16(8-11)23-3/h7-8,13-14H,5-6,9-10H2,1-4H3 INCHIAUX=VRJOZKQKYDFLGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116495 SCANS=14061 53.039101 4266.0 55.054741 6974.0 56.047531 5993.0 56.04998 258764.0 57.0578 21109.0 58.06562 492791.0 59.060829 7602.0 61.086121 3634.0 65.038986 91068.0 67.042107 68787.0 67.051308 3651.0 67.054626 215055.0 68.049896 798689.0 69.070236 74110.0 69.174454 3309.0 70.065598 32939.0 71.073242 12301.0 77.038643 3545.0 78.926407 3815.0 79.05455 531432.0 79.585922 3317.0 79.628738 3150.0 80.049782 255223.0 80.055183 8083.0 81.03373 23729.0 81.057602 718854.0 81.069763 17227.0 82.065407 1412570.0 82.407951 3543.0 83.060593 115355.0 83.07309 3754.0 93.033607 55915.0 93.057854 7089.0 94.065269 1301731.0 95.049316 31323.0 95.073036 18640.0 96.080872 4701319.0 97.088623 393201.0 98.096451 253650.0 98.103973 5007.0 106.065079 26666.0 108.020439 19743.0 108.080612 42042.0 109.02861 17227.0 109.065063 14613.0 109.076027 94904.0 110.036087 41427.0 110.096352 4049.0 111.043999 122679.0 120.080887 17822.0 122.036346 12637.0 122.08342 14756.0 122.096336 15220.0 123.043648 20359.0 123.091652 14944.0 124.051933 21235.0 125.059563 28914.0 129.078644 47887.0 136.015076 5100.0 137.023438 33918.0 137.1073 665248.0 138.115051 24475.0 139.075287 34814.0 141.054565 50983.0 151.039062 71730.0 152.046936 45549.0 153.055679 4479.0 154.02594 51337.0 155.07103 4117.0 156.041992 6384.0 161.083511 5028.0 167.034561 4703.0 169.049103 77875.0 182.020737 5352.0 185.080811 4902.0 191.094727 3965.0 192.101089 4268.0 195.06514 472584.0 197.044312 651310.0 210.076004 17245.0 212.06778 571976.0 224.128174 5350.0 237.041214 3423.0 250.10733 5589.0 268.114105 3292.0 312.850464 3660.0 349.17514 1165133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116496 PEPMASS=371.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(8-methyl-8-azabicyclo[3.2.1]oct-3-ylidene)azamethyl 3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)ON=C2CC3CCC(C2)N3C)cc(OC)c1OC INCHI=InChI=1S/C18H24N2O5/c1-20-13-5-6-14(20)10-12(9-13)19-25-18(21)11-7-15(22-2)17(24-4)16(8-11)23-3/h7-8,13-14H,5-6,9-10H2,1-4H3 INCHIAUX=VRJOZKQKYDFLGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116496 SCANS=14062 50.105469 2193.0 62.782459 2572.0 68.049721 10099.0 68.577812 2552.0 78.421127 2389.0 79.05442 5631.0 80.050018 2461.0 81.057648 8665.0 82.065224 33334.0 84.239517 2606.0 94.065208 19298.0 96.07402 3038.0 96.080849 71849.0 97.08847 12748.0 102.078278 2673.0 104.303391 2815.0 109.075951 4306.0 128.035263 2503.0 137.107315 40536.0 151.986343 2531.0 191.031281 39769.0 193.048141 2626.0 206.054092 13268.0 219.026794 5816.0 222.05072 2677.0 234.049637 902390.0 244.058853 5092.0 246.110794 2347.0 267.017822 2485.0 279.262512 2460.0 290.099701 40353.0 327.168427 8794.0 339.130585 12649.0 371.157318 121967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116497 PEPMASS=309.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,7-dimethyl-1-{[(4-pyridylamino)sulfonyl]methyl}bicyclo[2.2.1]heptan-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(CS(=O)(=O)N=c1cc[nH]cc1)C(=O)C2 INCHI=InChI=1S/C15H20N2O3S/c1-14(2)11-3-6-15(14,13(18)9-11)10-21(19,20)17-12-4-7-16-8-5-12/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,16,17) INCHIAUX=LGDPTCUQJFXBGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116497 SCANS=14063 55.05468 6633.0 57.070332 22783.0 63.451561 3290.0 65.038948 6410.0 67.054573 431500.0 68.049797 4291.0 69.070091 19288.0 78.034302 32256.0 79.054359 73118.0 81.070084 920209.0 84.95945 4630.0 91.054367 70645.0 93.044594 18205.0 93.069893 446057.0 95.060379 5256074.0 95.085213 67035.0 96.044373 35878.0 97.064796 14227.0 105.069687 110157.0 107.085403 341876.0 107.312897 3177.0 109.064957 45767.0 109.101067 1602705.0 121.039612 32608.0 121.100662 7975.0 123.080116 6696.0 123.116608 406184.0 133.100937 175481.0 141.011337 205488.0 143.509827 3669.0 151.111588 133372.0 157.006165 61526.0 157.969376 4099.0 159.022186 32690.0 168.915619 3689.0 177.054794 23497.0 215.07489 4842.0 227.153778 50780.0 229.16954 25281.0 245.164612 26024.0 275.393372 3628.0 282.066467 3612.0 309.125946 4721213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116498 PEPMASS=307.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,7-dimethyl-1-{[(4-pyridylamino)sulfonyl]methyl}bicyclo[2.2.1]heptan-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(CS(=O)(=O)N=c1cc[nH]cc1)C(=O)C2 INCHI=InChI=1S/C15H20N2O3S/c1-14(2)11-3-6-15(14,13(18)9-11)10-21(19,20)17-12-4-7-16-8-5-12/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,16,17) INCHIAUX=LGDPTCUQJFXBGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116498 SCANS=14064 50.750401 2238.0 52.02422 2599.0 62.522442 2512.0 63.4482 2299.0 63.962139 3341.0 65.014198 14353.0 74.873917 2399.0 76.025009 2354.0 79.957123 18455.0 81.034622 3653.0 91.030273 12130.0 92.037903 1214712.0 93.0457 422375.0 102.956886 5163.0 104.306938 2817.0 108.032784 3664.0 118.675941 3052.0 124.028099 4915.0 137.09726 17831.0 149.096512 4101.0 155.999664 186314.0 157.007095 4124.0 163.074387 2682.0 163.118729 3180.0 181.087036 14485.0 187.989365 90199.0 213.059555 18386.0 214.365402 2509.0 214.92659 3289.0 244.127075 2497.0 290.219147 2434.0 307.111969 1320275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116499 PEPMASS=331.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,7-dimethyl-1-{[(4-pyridylamino)sulfonyl]methyl}bicyclo[2.2.1]heptan-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(CS(=O)(=O)N=c1cc[nH]cc1)C(=O)C2 INCHI=InChI=1S/C15H20N2O3S/c1-14(2)11-3-6-15(14,13(18)9-11)10-21(19,20)17-12-4-7-16-8-5-12/h4-5,7-8,11H,3,6,9-10H2,1-2H3,(H,16,17) INCHIAUX=LGDPTCUQJFXBGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116499 SCANS=14065 58.878681 2661.0 59.242989 2699.0 70.980789 3905.0 82.400574 4325.0 84.959602 3083.0 95.371719 2722.0 98.984177 20284.0 116.034317 71442.0 117.042183 206446.0 118.656174 2983.0 126.981529 3004.0 134.212402 2811.0 141.011429 10465.0 145.062469 3826.0 174.103516 2668.0 212.094513 3322.0 267.146484 20276.0 274.58316 3198.0 308.035278 2955.0 331.107941 3675189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116500 PEPMASS=348.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(4-bromophenyl)amino]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Br)cc1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C16H14BrNO3/c17-12-2-4-13(5-3-12)18-8-7-14(19)11-1-6-15-16(9-11)21-10-20-15/h1-6,9,18H,7-8,10H2 INCHIAUX=CXDNOLKOYOVSSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116500 SCANS=14066 59.479198 2792.0 69.579033 2714.0 104.049278 45766.0 105.057137 176522.0 109.824257 2611.0 113.422348 2887.0 137.046448 11631.0 143.816422 2610.0 149.022751 11133.0 165.054367 219873.0 183.330704 3755.0 183.975296 3071714.0 259.918091 3106.0 348.022461 30970.0 348.220795 42455.0 586.170532 3973.0 595.721191 2880.0 610.388184 2803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116501 PEPMASS=433.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=forskolin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIAUX=OHCQJHSOBUTRHG-KGGHGJDLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116501 SCANS=14067 50.05188 2948.0 67.054497 20117.0 69.07003 4436.0 81.070297 32715.0 83.010429 3736.0 85.028557 36830.0 91.054352 3484.0 91.3284 3221.0 93.070374 5247.0 95.049133 17505.0 95.085457 21110.0 104.27317 4663.0 105.069832 5378.0 107.085327 12918.0 109.100754 6351.0 121.101059 7628.0 123.116882 84160.0 129.989487 3738.0 131.085693 3528.0 133.101227 18595.0 135.08049 4638.0 135.116531 3542.0 136.187912 3466.0 147.041122 23383.0 149.132523 4184.0 153.127548 3359.0 159.116623 4313.0 161.094833 5114.0 165.127411 3314.0 173.131958 4330.0 177.125732 6061.0 178.31546 3521.0 188.465378 3733.0 190.06073 4794.0 191.143036 19985.0 197.130951 3474.0 219.135574 4054.0 303.154755 3602.0 340.385376 3482.0 345.166595 5420.0 355.188538 4585.0 415.208679 40792.0 433.219513 7293549.0 435.561096 4469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116502 PEPMASS=393.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=forskolin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIAUX=OHCQJHSOBUTRHG-KGGHGJDLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116502 SCANS=14068 53.039108 3850.0 55.05476 18204.0 57.070389 22862.0 59.04958 2968.0 61.351749 3113.0 65.038986 33415.0 67.054642 331162.0 69.033836 12391.0 69.070236 46513.0 71.049583 38160.0 79.054466 27387.0 81.070152 110584.0 83.049454 18786.0 83.08567 5953.0 85.028709 4306.0 85.065063 29130.0 90.713203 2861.0 91.054199 22104.0 93.069946 39798.0 95.049263 276145.0 95.085579 148146.0 95.092148 6128.0 97.064796 51300.0 97.083801 2693.0 97.101044 5897.0 99.080353 11316.0 103.03904 4330.0 105.069923 50080.0 107.049301 3707.0 107.08564 51778.0 109.065041 22873.0 109.101151 31972.0 111.080383 6198.0 113.059723 95891.0 113.068047 5126.0 113.096069 178028.0 117.070061 6360.0 119.049042 4212.0 119.085548 123449.0 121.06469 26488.0 121.101189 58522.0 123.080521 35943.0 123.116859 61312.0 125.059761 4261.0 125.096169 3281.0 127.797501 2705.0 129.069397 3263.0 130.077896 3014.0 131.085251 30130.0 133.06485 4024.0 133.101151 151507.0 135.080582 44939.0 135.116302 26669.0 136.180206 3541.0 137.059753 16780.0 137.095322 5405.0 139.074768 5093.0 139.11171 4062.0 141.054672 114592.0 141.06752 6196.0 141.090744 10857.0 143.085693 16039.0 144.092896 4018.0 145.065262 4659.0 145.101288 38508.0 147.08078 21407.0 147.116425 34633.0 149.059341 5215.0 149.096008 12780.0 149.132416 12197.0 151.074997 35842.0 151.112778 9475.0 153.127182 2816.0 156.093597 12236.0 157.101196 19133.0 157.940811 3057.0 158.108963 12152.0 159.080338 15764.0 159.116745 27587.0 160.088623 3768.0 161.09581 39125.0 161.132706 14572.0 161.194733 3004.0 163.075836 4261.0 163.111923 19724.0 163.147186 4246.0 165.127533 12048.0 169.101456 4822.0 170.109528 6154.0 171.080597 3425.0 171.117096 20359.0 173.096085 16750.0 173.13269 61308.0 175.075439 3734.0 175.111801 37936.0 175.148193 63916.0 177.090912 3790.0 177.127975 26405.0 179.144196 3348.0 183.117371 3871.0 185.095932 4080.0 185.132141 12986.0 186.104218 6012.0 187.111313 11660.0 187.148071 3357.0 189.091904 4438.0 189.127243 13359.0 191.14296 139106.0 193.122253 19289.0 193.158722 4465.0 195.117615 4242.0 195.13739 5599.0 197.131744 3370.0 199.112244 6394.0 201.091934 3260.0 201.127167 64059.0 203.106689 3246.0 203.143021 76539.0 205.123138 4030.0 209.153275 6301.0 213.127655 6575.0 217.123322 3623.0 219.138153 80319.0 221.132843 3260.0 221.153305 20936.0 223.109558 3188.0 229.123123 5296.0 231.174362 5321.0 235.132263 5350.0 237.148254 16876.0 239.163452 10149.0 241.195068 6148.0 245.152832 3791.0 247.132462 16369.0 251.16333 6387.0 253.14444 3351.0 259.16925 43553.0 259.198517 4461.0 265.143768 11754.0 269.190521 14781.0 273.185242 4411.0 277.181152 3822.0 281.176422 5188.0 287.200348 12276.0 297.167938 82721.0 315.195038 59399.0 319.775879 3224.0 333.206757 22377.0 347.218475 4704.0 357.205536 4501.0 375.216339 35490.0 393.23056 106801.0 405.657196 2855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116503 PEPMASS=409.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=forskolin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIAUX=OHCQJHSOBUTRHG-KGGHGJDLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116503 SCANS=14069 57.03418 5075.0 59.01347 604240.0 79.42276 2208.0 85.02993 2272.0 95.050323 5055.0 97.065758 5390.0 102.039131 2818.0 123.045776 5156.0 136.197662 2705.0 137.097839 2570.0 139.077728 3490.0 151.113129 3218.0 162.563858 3247.0 163.112686 3297.0 179.106857 3551.0 187.431793 2605.0 238.811661 2742.0 257.155365 3026.0 275.166962 11570.0 291.160126 4011.0 292.910645 3479.0 313.183289 12917.0 331.194397 13931.0 349.201843 26378.0 367.212982 25366.0 409.224213 31755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116504 PEPMASS=455.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=forskolin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1 INCHIAUX=OHCQJHSOBUTRHG-KGGHGJDLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116504 SCANS=14070 57.596771 2168.0 59.013451 16708.0 62.84724 2305.0 77.08699 2703.0 210.902374 2396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116505 PEPMASS=413.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-(2-furylmethyl) acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(O)=NCc1ccco1 INCHI=InChI=1S/C24H32N2O4/c1-2-29-21-11-4-3-9-19(21)23-20-10-5-6-12-24(20,28)13-14-26(23)17-22(27)25-16-18-8-7-15-30-18/h3-4,7-9,11,15,20,23,28H,2,5-6,10,12-14,16-17H2,1H3,(H,25,27) INCHIAUX=ZDNXZGYMXMNADE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116505 SCANS=14071 50.015598 5521.0 51.023281 8843.0 53.039082 18151.0 54.12653 4408.0 55.054642 26231.0 56.04985 26008.0 65.038902 88669.0 67.054558 1417216.0 69.070129 39896.0 70.06514 7490.0 71.060699 48840.0 72.081573 4533.0 73.963654 5523.0 79.054451 150695.0 80.049347 4294.0 80.843948 8297.0 81.033684 11199217.0 81.070007 302027.0 81.223503 7507.0 82.065193 6850.0 83.085617 104193.0 85.039673 7096.0 87.055527 44070.0 91.054253 374119.0 93.069969 68898.0 94.064903 9295.0 95.049187 25347.0 95.085663 71088.0 96.080559 5685.0 97.100983 19295.0 98.060013 6662.0 99.055191 105686.0 105.069687 127784.0 106.04129 44755.0 107.04895 486154.0 107.085342 319542.0 108.080544 4772.0 109.064651 64742.0 109.101051 510526.0 110.059753 42425.0 111.080276 48677.0 113.07058 32078.0 115.053848 15969.0 117.069412 66120.0 119.048843 26204.0 119.059929 20833.0 119.085564 30756.0 121.06456 75738.0 121.07383 6829.0 121.101112 16794.0 122.096024 46540.0 123.04377 18465.0 123.11657 68570.0 124.052063 36784.0 124.111214 5396.0 129.069305 8432.0 131.048889 88876.0 131.084961 22490.0 132.057083 4833.0 132.080933 6375.0 133.064575 243379.0 133.075928 9329.0 134.060013 22467.0 134.096024 18488.0 135.080231 1285607.0 136.111938 64785.0 138.127365 63579.0 143.085098 5011.0 144.055756 6092.0 145.06459 340440.0 145.100372 5651.0 146.073303 5443.0 147.067902 8530.0 147.080154 89594.0 148.11264 16355.0 149.095139 15525.0 150.090988 17736.0 151.075333 17628.0 155.081284 140571.0 157.064545 41316.0 159.080017 111876.0 160.075165 59781.0 161.08168 7778.0 161.095612 102540.0 162.054886 9071.0 162.09108 97525.0 167.081238 648860.0 171.080093 17324.0 173.095734 94036.0 174.090714 62333.0 174.105545 5703.0 176.107391 7548.0 181.096588 168175.0 185.042252 4112.0 185.095779 37211.0 187.111725 81735.0 188.106888 20877.0 190.083771 4700.0 196.111984 8214.0 197.096252 7611.0 200.10672 9908.0 201.125992 8931.0 202.12265 4845.0 202.890671 4864.0 205.096207 5371.0 212.105682 6680.0 212.142593 9584.0 212.318619 7139.0 213.128876 13712.0 214.122726 17969.0 215.142593 28215.0 219.111908 23988.0 224.120667 6494.0 224.142914 63687.0 225.151047 8042.0 226.120834 5543.0 228.137512 118203.0 229.158279 68614.0 230.117035 19845.0 233.154114 35264.0 239.143829 7131.0 240.137131 46422.0 241.157501 26152.0 242.153229 192634.0 254.151993 6644.0 255.161652 23381.0 256.169098 123082.0 257.177094 17046.0 268.168365 5023.0 270.184509 881191.0 273.157318 5139.0 287.138458 186755.0 288.194489 10652.0 395.231903 3793288.0 413.242249 4326704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116506 PEPMASS=435.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-(2-furylmethyl) acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(O)=NCc1ccco1 INCHI=InChI=1S/C24H32N2O4/c1-2-29-21-11-4-3-9-19(21)23-20-10-5-6-12-24(20,28)13-14-26(23)17-22(27)25-16-18-8-7-15-30-18/h3-4,7-9,11,15,20,23,28H,2,5-6,10,12-14,16-17H2,1H3,(H,25,27) INCHIAUX=ZDNXZGYMXMNADE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116506 SCANS=14072 55.708931 2401.0 60.21793 2510.0 73.96508 2595.0 74.020668 2777.0 92.391891 4126.0 117.941643 2685.0 118.67157 3013.0 129.582703 2488.0 189.061249 8814.0 250.119843 15590.0 309.120667 5559.0 389.181854 3096.0 417.215179 31243.0 435.224548 1439820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116507 PEPMASS=250.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-chlorophenyl)-1-piperidylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1)N1CCCCC1 INCHI=InChI=1S/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+ INCHIAUX=UCBCOMZMXLGOSD-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116507 SCANS=14073 51.02343 3735.0 58.728989 2801.0 67.054527 6516.0 69.070229 225647.0 70.065369 10868.0 84.080994 37737.0 85.992798 2755.0 86.096581 360910.0 102.046333 107967.0 104.286003 3444.0 106.288651 2668.0 112.075569 100047.0 137.015167 943431.0 155.02626 3070.0 165.01004 2753957.0 178.041672 14593.0 185.926559 3360.0 203.936722 3051.0 208.942551 3311.0 215.443329 2928.0 236.242294 2948.0 250.098892 2079997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116508 PEPMASS=272.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-chlorophenyl)-1-piperidylprop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1)N1CCCCC1 INCHI=InChI=1S/C14H16ClNO/c15-13-7-4-12(5-8-13)6-9-14(17)16-10-2-1-3-11-16/h4-9H,1-3,10-11H2/b9-6+ INCHIAUX=UCBCOMZMXLGOSD-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116508 SCANS=14074 55.934971 3570.0 63.264042 2070.0 64.229317 2031.0 73.950706 2059.0 82.394524 2124.0 84.960243 2395.0 161.578308 2126.0 195.732925 2111.0 206.015549 3601.0 246.54805 2834.0 247.037827 2667.0 260.561798 9821.0 272.081024 79020.0 299.798767 2125.0 309.779724 2451.0 313.108582 3651.0 470.39386 2525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116509 PEPMASS=407.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methylphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C23H18O5S/c1-15-7-11-17(12-8-15)22-23(21(24)19-5-3-4-6-20(19)27-22)28-29(25,26)18-13-9-16(2)10-14-18/h3-14H,1-2H3 INCHIAUX=SFEGGNBCHVXXQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116509 SCANS=14075 53.039211 4309.0 55.01825 22078.0 59.078121 2982.0 62.534161 3001.0 65.038948 202338.0 67.054573 74507.0 91.054298 668915.0 95.049042 25760.0 101.03334 2807.0 103.858009 2779.0 109.064651 115910.0 118.249107 3321.0 119.050003 11177.0 119.060158 122888.0 121.028236 3154.0 124.312462 3659.0 130.852295 3142.0 132.056747 7241.0 139.021088 14216.0 152.06282 2812.0 153.071518 3403.0 155.015915 219458.0 165.069687 4049.0 167.085068 5558.0 172.367004 2659.0 181.064743 37407.0 195.080444 38014.0 208.051712 3755.0 209.059204 20828.0 211.075851 4150.0 223.075058 91447.0 223.097412 3527.0 224.082443 65195.0 237.054123 724695.0 251.069748 1183187.0 252.077545 929247.0 268.995758 3250.0 402.924896 3086.0 407.093903 712406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116510 PEPMASS=429.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methylphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C23H18O5S/c1-15-7-11-17(12-8-15)22-23(21(24)19-5-3-4-6-20(19)27-22)28-29(25,26)18-13-9-16(2)10-14-18/h3-14H,1-2H3 INCHIAUX=SFEGGNBCHVXXQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116510 SCANS=14076 55.018219 3961.0 71.295097 2543.0 92.385727 3000.0 104.292801 3465.0 118.658997 2835.0 120.080482 5007.0 127.020393 2851.0 136.222382 3165.0 144.080505 13163.0 158.409088 3415.0 162.090912 16704.0 213.857086 2940.0 265.679108 2855.0 268.943726 15579.0 273.056366 2893.0 274.059387 2086712.0 292.070435 3760.0 315.086548 34480.0 321.970184 5265.0 365.118835 3657.0 429.075989 491629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116511 PEPMASS=429.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methylphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C23H18O5S/c1-15-7-11-17(12-8-15)22-23(21(24)19-5-3-4-6-20(19)27-22)28-29(25,26)18-13-9-16(2)10-14-18/h3-14H,1-2H3 INCHIAUX=SFEGGNBCHVXXQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116511 SCANS=14077 50.835049 2173.0 72.05899 2222.0 92.363617 3446.0 98.983727 2600.0 104.264923 2533.0 113.508072 2729.0 118.63488 3280.0 147.428146 2653.0 157.942383 2683.0 203.624802 2559.0 242.203613 2801.0 266.936493 3190.0 274.059845 732949.0 315.085907 4305.0 360.447876 3120.0 387.395386 2957.0 420.854218 2847.0 429.076477 164366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116512 PEPMASS=322.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-methoxy-4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)chromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CCc4ccccc4C3)cc(=O)oc2c1 INCHI=InChI=1S/C20H19NO3/c1-23-17-6-7-18-16(10-20(22)24-19(18)11-17)13-21-9-8-14-4-2-3-5-15(14)12-21/h2-7,10-11H,8-9,12-13H2,1H3 INCHIAUX=ULPOKEPWRMVWPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116512 SCANS=14078 55.018311 25634.0 67.018272 4055.0 68.74482 3289.0 78.868622 3412.0 79.054367 43500.0 89.47187 3576.0 91.05423 142978.0 93.07 5384.0 94.028549 6241.0 95.048866 15311.0 102.046204 37921.0 103.053947 83345.0 104.061897 6539.0 105.069733 636547.0 107.048973 26069.0 109.064682 7055.0 114.821571 3477.0 115.044708 3901.0 115.054008 161146.0 116.061691 31660.0 117.057129 50977.0 117.069687 295212.0 118.041344 16415.0 118.065117 5270.0 119.085342 329934.0 120.080719 6591.0 121.064507 91080.0 123.043419 23801.0 128.062012 7500.0 129.069672 46246.0 130.041382 29659.0 130.064896 185800.0 130.075943 6665.0 131.048996 91402.0 131.073151 28644.0 131.083694 4855.0 132.080566 1259766.0 133.053299 5633.0 133.064468 142729.0 133.088287 70092.0 134.096298 46100.0 135.043686 8021.0 135.080078 135846.0 136.075455 123812.0 137.05957 71774.0 141.070099 4343.0 142.06514 23489.0 143.072693 3933.0 144.056641 6140.0 144.080566 41316.0 145.064575 173022.0 146.036087 13870.0 146.096252 47416.0 147.043961 4599.0 147.067551 14467.0 147.079758 65645.0 148.051712 30890.0 148.075607 17989.0 149.059326 73378.0 151.03862 6252.0 153.069504 6143.0 156.080902 5055.0 157.06514 5887.0 158.059708 37985.0 159.043686 26766.0 159.067566 45309.0 160.051788 78244.0 160.075043 67053.0 161.059418 1111904.0 162.054703 67767.0 162.067245 17997.0 162.090988 94324.0 163.038345 6640.0 163.064316 9150.0 163.075104 190337.0 164.070236 378086.0 170.096176 50485.0 172.075378 91531.0 173.059418 372633.0 174.054245 18559.0 174.090744 24493.0 175.062134 54408.0 175.075638 458348.0 176.046494 123020.0 176.070297 356287.0 177.054214 127584.0 186.054367 11752.0 188.071289 4950.0 189.054321 305151.0 189.07756 72771.0 190.085785 947285.0 191.069839 294553.0 198.091553 38155.0 199.098785 4145.0 200.070435 6785.0 201.054092 49552.0 202.085815 6494.0 203.069778 18276.0 204.065247 7394.0 213.054504 13799.0 216.065063 49091.0 218.080704 1242262.0 230.08049 7912.0 234.103638 13553.0 246.100632 5257.0 247.073792 5245.0 250.585327 3621.0 262.098358 18749.0 264.102234 6780.0 275.105652 3707.0 277.090759 3644.0 277.121704 22660.0 280.132965 23460.0 286.693909 3622.0 292.132507 4012.0 294.148315 19854.0 304.133545 14164.0 305.114319 24312.0 307.121582 5858.0 320.654144 4461.0 322.142792 4806788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116513 PEPMASS=344.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-methoxy-4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)chromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CCc4ccccc4C3)cc(=O)oc2c1 INCHI=InChI=1S/C20H19NO3/c1-23-17-6-7-18-16(10-20(22)24-19(18)11-17)13-21-9-8-14-4-2-3-5-15(14)12-21/h2-7,10-11H,8-9,12-13H2,1H3 INCHIAUX=ULPOKEPWRMVWPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116513 SCANS=14079 53.394321 2026.0 63.850208 1956.0 67.571068 2026.0 79.250092 2111.0 99.499672 2394.0 118.673569 2150.0 128.566574 2583.0 155.085526 28860.0 157.989441 2492.0 174.0634 2260.0 233.166245 2200.0 262.452362 2249.0 319.15976 2298.0 344.124817 133317.0 362.137604 2710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116514 PEPMASS=374.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3ccc(F)cc3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-8-3-10(9-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-6-4-11(19)5-7-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=HFFMHCRKCCPUEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116514 SCANS=14080 53.03915 28272.0 57.070351 3241.0 59.99078 222401.0 65.039062 10687.0 66.046707 17938.0 67.8153 2678.0 68.997719 6016.0 71.990677 507510.0 77.038513 4258.0 77.809731 2671.0 79.054604 76890.0 81.069946 16277.0 82.041763 3766.0 87.001404 186381.0 91.053749 3443.0 94.041496 43587.0 95.04892 12978.0 98.036118 7451.0 99.984947 3209.0 105.011719 14666.0 105.0336 6072.0 108.136551 2764.0 109.028374 19484.0 109.064781 43534.0 110.039864 6277.0 111.007988 10340.0 114.996147 569460.0 118.065002 4315.0 119.068283 5312.0 121.02816 17345.0 122.040031 89049.0 126.031036 25866.0 130.064789 16269.0 131.06868 4204.0 137.05098 202148.0 141.054031 5073.0 146.05986 7184.0 147.062866 11768.0 149.022949 18651.0 150.059677 3575.0 154.012054 4052.0 154.025803 19383.0 155.070389 50872.0 157.07518 3667.0 158.082886 14501.0 159.087891 16118.0 160.094528 4839.0 162.054108 14447.0 165.054626 800333.0 166.012192 340628.0 166.025253 4110.0 169.031464 13963.0 176.070572 12058.0 177.07785 7089.0 181.031967 4139.0 181.444595 3051.0 188.070557 16135.0 189.073685 14657.0 192.011215 5329.0 205.018707 5968.0 207.03511 4763.0 208.033813 312652.0 209.025208 4189.0 210.048248 5848.0 221.011749 3795.0 236.028671 1048395.0 237.032806 21579.0 253.063354 3330.0 328.117462 6866.0 330.066498 3165.0 340.055603 4777.0 358.064362 17443.0 374.09671 1867410.0 394.782379 2761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116515 PEPMASS=372.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3ccc(F)cc3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-8-3-10(9-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-6-4-11(19)5-7-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=HFFMHCRKCCPUEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116515 SCANS=14081 53.855629 2778.0 57.975349 3712.0 63.96212 122608.0 65.998253 235160.0 67.018669 15398.0 69.975754 3342.0 70.983269 44089.0 71.360847 3137.0 72.008881 3423.0 80.443802 3232.0 85.970528 36597.0 93.225563 3098.0 95.013893 6849.0 97.970627 735772.0 98.96077 2689.0 108.021652 14402.0 110.991241 12374.0 111.008583 12133.0 113.989227 11444.0 114.97348 5612.0 118.029861 6041.0 121.030037 5045.0 123.008911 77414.0 123.045097 65424.0 133.016663 7186.0 134.00705 32457.0 134.024979 6898.0 134.991135 39996.0 135.036423 312151.0 137.006912 11657.0 138.985931 412464.0 142.066406 20960.0 143.069 11417.0 146.024673 18822.0 148.04039 50032.0 150.974503 3220.0 150.985703 28418.0 153.000641 5024.0 157.976135 3068.0 162.001999 123972.0 162.017197 3990.0 165.001389 13522.0 166.026825 33086.0 167.016678 3765.0 169.032806 121305.0 170.036209 87613.0 177.996902 7226.0 178.980881 21675.0 180.996475 39048.0 184.04364 14667.0 185.046387 16759.0 186.055786 3345.0 189.030853 4302.0 191.005585 3821.0 192.012161 22751.0 192.996674 6397.0 194.00412 3922.0 195.011703 5603.0 196.019821 76352.0 197.027588 29598.0 201.996414 11833.0 203.004578 28014.0 203.974274 3263.0 205.991699 188425.0 208.011215 24988.0 209.027802 6116.0 209.133362 12273.0 211.043533 26273.0 220.006836 13879.0 221.015228 292690.0 231.993942 7363.0 234.012527 4076.0 235.926224 4296.0 236.038574 89035.0 267.606049 3233.0 270.050598 61687.0 286.044739 16931.0 298.046051 27219.0 309.057922 10729.0 313.029388 3330.0 314.040314 16557.0 324.025879 3880.0 325.033112 4031.0 341.028595 4852.0 342.035187 143020.0 356.049561 22165.0 356.278748 3104.0 357.058655 106592.0 372.081146 1976865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116516 PEPMASS=373.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3ccc(F)cc3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-8-3-10(9-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-6-4-11(19)5-7-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=HFFMHCRKCCPUEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116516 SCANS=14082 56.689732 5432.0 60.534401 4857.0 74.930611 6415.0 77.039146 10643.0 79.05452 183056.0 81.176086 6025.0 91.054314 75187.0 91.064163 6613.0 93.973457 6237.0 95.04937 8961.0 103.054253 133062.0 105.069908 1149480.0 115.054283 152784.0 116.050194 8010.0 117.057213 107176.0 117.069717 167833.0 118.065102 2507675.0 120.057083 137952.0 121.064789 9421.0 123.080437 276044.0 128.0495 8671.0 130.065155 3317085.0 131.07309 162949.0 132.080765 1556438.0 133.07605 107768.0 138.067581 103124.0 140.048935 43559.0 142.06514 459757.0 143.062561 5822.0 143.072937 274518.0 144.045792 55823.0 144.080795 1559471.0 144.277191 6154.0 145.075943 8857.0 146.060028 6490183.0 155.060425 12759.0 156.0681 233904.0 157.07605 3240660.0 158.083847 7761177.0 159.091599 3958799.0 160.075546 272137.0 165.053864 7226.0 169.032028 34170.0 169.052048 10819.0 170.059921 796518.0 173.071365 9819.0 185.071426 10161.0 188.07048 7870724.0 203.081314 260425.0 204.089401 38026.0 209.050171 11835.0 221.036819 7348.0 223.052368 21164.0 227.718048 7201.0 236.030167 6925.0 327.115723 3903646.0 328.056061 119913.0 339.047211 25607.0 342.032959 13541.0 343.039612 10054.0 355.113281 10282.0 356.049316 271803.0 356.09436 24924.0 357.055023 73897.0 358.061432 7214.0 372.080872 547913.0 373.123779 920110.0 374.095856 6120.0 446.18512 6216.0 642.917114 7059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116517 PEPMASS=282.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C17H15NO3/c1-21-12-7-8-15-13(10-12)16(19)14(17(20)18-15)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,18,19,20) INCHIAUX=XDEIKTUBWBCMDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116517 SCANS=14083 55.018269 719362.0 65.038841 4967.0 86.059753 5107.0 91.054237 214916.0 95.048424 5641.0 103.054237 7227.0 104.050056 4054.0 105.032913 7750.0 108.056747 3776.0 117.057213 6969.0 118.064346 3700.0 121.064568 5130.0 122.059837 1381422.0 130.064835 23097.0 133.052139 75617.0 134.096191 5656.0 136.075516 219180.0 145.051514 17815.0 146.059891 4038.0 148.039078 13669.0 148.0755 119575.0 150.054688 500604.0 158.05983 237023.0 160.039352 8416.0 160.076157 6223.0 161.046829 177619.0 162.054611 141439.0 168.065353 5449.0 173.046722 17777.0 174.05394 5505.0 176.070267 1182246.0 186.054474 231630.0 189.041977 50742.0 190.049789 15495.0 199.086212 4938.0 203.826523 4232.0 204.06517 9342176.0 221.082687 106195.0 245.089905 34814.0 249.076416 14837.0 264.101135 18632.0 267.087311 7744.0 282.111755 6419087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116518 PEPMASS=280.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C17H15NO3/c1-21-12-7-8-15-13(10-12)16(19)14(17(20)18-15)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,18,19,20) INCHIAUX=XDEIKTUBWBCMDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116518 SCANS=14084 53.020672 2241.0 54.520531 3038.0 56.391819 2433.0 104.289177 2252.0 118.029556 11206.0 144.045273 5089.0 146.024445 22878.0 160.039795 5189.0 174.019363 43108.0 188.034943 36379.0 193.06546 4993.0 220.076462 13081.0 221.060745 12232.0 221.084503 35682.0 222.069168 9434.0 236.071259 15213.0 237.079529 24496.0 249.054932 19788.0 264.066345 35654.0 265.074158 821532.0 279.855286 3650.0 280.097504 523821.0 294.181122 2374.0 302.068268 2348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116519 PEPMASS=304.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C17H15NO3/c1-21-12-7-8-15-13(10-12)16(19)14(17(20)18-15)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,18,19,20) INCHIAUX=XDEIKTUBWBCMDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116519 SCANS=14085 51.656509 2502.0 56.100712 2435.0 65.15551 2510.0 65.752197 1999.0 66.72998 2317.0 67.570648 2307.0 69.363297 2156.0 70.634682 2105.0 72.937317 2707.0 84.9599 4405.0 92.36367 2454.0 132.130157 3120.0 134.399246 2699.0 157.943176 2394.0 164.614868 2578.0 185.361191 2744.0 197.890259 12171.0 208.882843 14372.0 215.900589 5127.0 226.892822 22574.0 231.899551 2640.0 264.382874 2501.0 268.926727 2378.0 280.867065 16266.0 304.093567 1920011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116520 PEPMASS=561.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C17H15NO3/c1-21-12-7-8-15-13(10-12)16(19)14(17(20)18-15)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H2,18,19,20) INCHIAUX=XDEIKTUBWBCMDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116520 SCANS=14086 63.806641 2346.0 80.947006 2423.0 125.083931 2728.0 136.204575 2873.0 157.965561 3062.0 167.791809 2494.0 178.725815 2756.0 265.07428 122878.0 280.097473 99598.0 539.326416 2950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116521 PEPMASS=315.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,2',3'-Trimethoxyflavanone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)OC(c1cccc(OC)c1OC)CC2=O INCHI=InChI=1S/C18H18O5/c1-20-11-7-8-12-14(19)10-17(23-16(12)9-11)13-5-4-6-15(21-2)18(13)22-3/h4-9,17H,10H2,1-3H3 INCHIAUX=NNKKJSANGUCFHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116521 SCANS=14087 50.01585 4084.0 52.031551 4904.0 53.002811 3621.0 55.018372 24000.0 58.813171 3949.0 60.11414 4779.0 65.039017 173454.0 67.054604 95165.0 68.997513 31492.0 71.04953 23097.0 74.529099 3656.0 76.998619 4150.0 78.046837 5311.0 79.054466 87970.0 80.026031 19956.0 81.03418 5681.0 81.070221 15453.0 81.075363 5702.0 89.038872 4605.0 91.054329 86931.0 92.025703 6548.0 92.061958 16995.0 93.033684 5401.0 93.069557 5914.0 94.04142 6662.0 95.049294 1480190.0 98.03653 8300.0 102.046562 21714.0 103.054268 248669.0 105.033493 25687.0 105.069908 196403.0 105.077583 9057.0 107.013367 5573.0 107.049103 237538.0 108.020561 181948.0 108.057716 5277.0 109.028267 5496.0 109.064827 49170.0 110.035927 56888.0 111.043938 23137.0 115.05481 7302.0 117.069794 5003.0 118.041779 16109.0 118.647133 4932.0 119.012787 10604.0 119.049057 66196.0 120.056969 93662.0 121.06485 112365.0 122.036293 19884.0 123.044052 232735.0 123.054138 8157.0 124.051773 25365.0 125.059464 36285.0 130.041458 14612.0 131.049225 52580.0 132.057404 48456.0 133.028336 68340.0 133.065018 28902.0 134.035538 6776.0 135.043533 34948.0 135.08046 139542.0 136.015732 30757.0 136.051788 71837.0 137.059708 506306.0 139.075287 47625.0 141.054077 33825.0 146.036087 8731.0 147.044128 197947.0 148.052002 555379.0 149.059799 146746.0 150.067169 16940.0 150.548065 4834.0 150.560989 23697.0 151.039017 19226240.0 151.519974 20072.0 153.054672 18108.0 153.069946 20954.0 159.043488 7073.0 160.051987 9172.0 161.023178 54322.0 161.058517 42162.0 163.075546 140607.0 164.047211 5046.0 165.054794 22639.0 165.070129 6735.0 167.070023 5851.0 169.049667 113731.0 169.064072 7230.0 175.039108 59543.0 176.046829 2684060.0 177.054565 294387.0 177.069458 9692.0 181.064514 29895.0 182.072983 9751.0 183.080185 5357.0 191.070251 4815756.0 195.080505 9049.0 196.094757 6307.0 197.060501 15661.0 198.067322 73036.0 199.075546 8035.0 201.05571 4897.0 210.068024 6274.0 211.075729 21551.0 213.091034 175272.0 215.071213 7615.0 221.060989 6049.0 223.074005 16569.0 225.08992 8967.0 226.062576 16957.0 227.069565 5882.0 229.085602 7345.0 230.094086 33952.0 238.100861 7104.0 239.069672 31494.0 240.075714 4506.0 241.085266 67795.0 245.117691 6579.0 251.068863 18830.0 253.085968 30835.0 254.094879 9495.0 256.073273 8077.0 257.080383 25130.0 267.066162 37417.0 269.080658 22627.0 273.111633 117546.0 281.046906 5331.0 281.080566 121158.0 282.088898 18215.0 283.096008 7079.0 285.075043 35591.0 299.088165 9328.0 300.098755 19480.0 315.122223 748940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116522 PEPMASS=337.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,2',3'-Trimethoxyflavanone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)OC(c1cccc(OC)c1OC)CC2=O INCHI=InChI=1S/C18H18O5/c1-20-11-7-8-12-14(19)10-17(23-16(12)9-11)13-5-4-6-15(21-2)18(13)22-3/h4-9,17H,10H2,1-3H3 INCHIAUX=NNKKJSANGUCFHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116522 SCANS=14088 73.949959 2285.0 74.073051 2463.0 97.882828 2040.0 104.282951 2265.0 135.017487 2514.0 198.972702 2791.0 303.06308 2984.0 308.902222 2678.0 337.10437 272009.0 337.232971 43121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116523 PEPMASS=360.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-butoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccccc1N=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H25NO5/c1-5-6-11-26-16-10-8-7-9-15(16)21-20(22)14-12-17(23-2)19(25-4)18(13-14)24-3/h7-10,12-13H,5-6,11H2,1-4H3,(H,21,22) INCHIAUX=YUCWQMUOHHEVTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116523 SCANS=14089 53.039082 22419.0 65.038963 10083.0 66.730652 2737.0 67.054581 3753.0 71.049011 3341.0 79.054604 56793.0 80.061752 2299.0 80.948273 3262.0 81.033737 35750.0 81.070267 30120.0 82.383537 3273.0 83.996513 2650.0 86.363197 2504.0 94.041199 5682.0 95.049217 9857.0 96.057129 28230.0 108.05645 3603.0 109.028511 6244.0 109.064697 46016.0 111.080513 14377.0 113.023514 5600.0 113.059593 10269.0 121.027817 3770.0 122.036247 36317.0 123.044197 3329.0 124.051979 60738.0 128.046875 13544.0 137.023209 10269.0 139.075378 98822.0 141.018326 14741.0 151.038605 18073.0 152.046661 129366.0 154.061951 5843.0 156.041458 27675.0 184.036438 6047.0 185.080841 5267.0 195.065155 975145.0 208.514526 6111.0 208.533752 3845.0 284.157837 2502.0 293.507874 2676.0 383.607269 2765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116524 PEPMASS=382.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-butoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccccc1N=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H25NO5/c1-5-6-11-26-16-10-8-7-9-15(16)21-20(22)14-12-17(23-2)19(25-4)18(13-14)24-3/h7-10,12-13H,5-6,11H2,1-4H3,(H,21,22) INCHIAUX=YUCWQMUOHHEVTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116524 SCANS=14090 109.669083 2241.0 155.272507 2235.0 202.313538 2606.0 210.223434 3419.0 300.046265 2740.0 356.345856 2492.0 382.161926 195896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116525 PEPMASS=352.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Di-O-acetyladenosine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(CO)OC(n2cnc3c(N)ncnc32)C1OC(C)=O INCHI=InChI=1S/C14H17N5O6/c1-6(21)23-10-8(3-20)25-14(11(10)24-7(2)22)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14,20H,3H2,1-2H3,(H2,15,16,17) INCHIAUX=OUQFHKYWNKYTTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116525 SCANS=14091 52.45768 3778.0 55.018291 4092.0 57.033939 36787.0 61.028889 7927.0 69.033852 357388.0 71.013283 7163.0 73.028793 21616.0 84.851593 3024.0 85.02858 4097277.0 85.455498 3627.0 92.024429 4921.0 94.040024 61372.0 97.028427 1280500.0 112.050598 4018.0 115.038834 296026.0 118.65731 3487.0 119.035004 96771.0 127.038788 335446.0 135.899124 4129.0 136.061646 9246653.0 136.209152 3675.0 137.045563 78326.0 139.039062 21893.0 157.049362 59478.0 217.070251 560348.0 352.124237 194033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116526 PEPMASS=374.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Di-O-acetyladenosine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(CO)OC(n2cnc3c(N)ncnc32)C1OC(C)=O INCHI=InChI=1S/C14H17N5O6/c1-6(21)23-10-8(3-20)25-14(11(10)24-7(2)22)19-5-18-9-12(15)16-4-17-13(9)19/h4-5,8,10-11,14,20H,3H2,1-2H3,(H2,15,16,17) INCHIAUX=OUQFHKYWNKYTTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116526 SCANS=14092 85.028763 17791.0 86.151512 2534.0 92.383423 2876.0 97.028168 2480.0 106.001923 2945.0 118.661186 2907.0 132.102737 2616.0 132.851318 2520.0 136.061737 11506.0 138.013626 2583.0 158.043839 37026.0 168.833893 2505.0 179.031158 3221.0 239.052429 15676.0 374.106506 1072962.0 392.118073 3175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116527 PEPMASS=304.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 2-hydroxybenzoate, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COC(=O)c1ccccc1O)CCC2 INCHI=InChI=1S/C18H25NO3/c1-19-11-5-4-9-16(19)14(7-6-12-19)13-22-18(21)15-8-2-3-10-17(15)20/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3/p+1 INCHIAUX=ZOEVRBRMARFYMK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116527 SCANS=14093 50.08461 2802.0 58.06567 46498.0 62.018909 4917.0 73.945976 2944.0 81.069908 7460.0 84.08107 4331.0 97.064781 4084.0 98.09668 5084.0 107.94223 3205.0 110.096809 4299.0 118.641968 4175.0 152.143631 3943.0 166.158997 107823.0 183.523102 5427.0 184.169449 9768107.0 184.819397 5503.0 190.828552 3983.0 191.715729 3917.0 197.890411 3675.0 208.881683 4144.0 223.943237 7331.0 226.892899 4017.0 304.190186 3637422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116528 PEPMASS=338.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 2-hydroxybenzoate, iodide CollisionEnergy:205060" [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COC(=O)c1ccccc1O)CCC2 INCHI=InChI=1S/C18H25NO3/c1-19-11-5-4-9-16(19)14(7-6-12-19)13-22-18(21)15-8-2-3-10-17(15)20/h2-3,8,10,14,16H,4-7,9,11-13H2,1H3/p+1 INCHIAUX=ZOEVRBRMARFYMK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116528 SCANS=14094 55.377628 2638.0 73.960411 2660.0 82.4049 3539.0 93.034782 11187.0 104.294189 2500.0 129.819443 2092.0 137.024002 19656.0 157.979446 2993.0 288.160095 22002.0 338.152893 15216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116529 PEPMASS=343.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxy late CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)nc(C)c2c(O)nc3cc(OC)c(OC)cc3c12 INCHI=InChI=1S/C18H18N2O5/c1-8-14-16(15(9(2)19-8)18(22)25-5)10-6-12(23-3)13(24-4)7-11(10)20-17(14)21/h6-7H,1-5H3,(H,20,21) INCHIAUX=HCBYVASAEKFPRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116529 SCANS=14095 54.28994 3025.0 60.699581 3350.0 69.07254 3120.0 74.278137 3042.0 94.478943 3500.0 111.252243 3782.0 129.303909 3690.0 157.984985 3137.0 169.300613 3303.0 184.097946 4445.0 201.065186 28400.0 202.073257 24041.0 209.070465 4137.0 211.085983 26937.0 212.093994 241509.0 213.102798 8399.0 215.080704 13517.0 216.087982 8753.0 221.071121 14700.0 222.079422 4955.0 223.086075 82758.0 224.093674 21962.0 225.065186 6181.0 225.101303 28490.0 226.072937 4628.0 226.110138 49698.0 227.081131 105798.0 231.075928 5344.0 232.085281 4639.0 234.156403 3564.0 237.065735 22415.0 237.103149 4226.0 239.080978 187472.0 239.111053 7722.0 240.088654 41432.0 241.096115 51239.0 243.075836 30038.0 244.08313 6890.0 249.064789 29223.0 250.048218 14290.0 250.073898 14202.0 251.081116 59526.0 252.062759 4707.0 252.088013 31856.0 253.060196 7930.0 253.097107 7026.0 254.074615 5110.0 254.105072 19575.0 255.075989 119575.0 256.083618 24179.0 256.1185 4133.0 257.092194 32473.0 265.060883 22046.0 266.068604 6674.0 267.075867 710739.0 268.083344 26729.0 269.091431 669310.0 270.073639 12187.0 270.101227 63338.0 271.106567 18677.0 272.077881 22496.0 279.075073 33280.0 280.083435 209830.0 281.053955 16134.0 281.091675 13889.0 282.063873 8423.0 282.099762 21534.0 283.070648 33902.0 283.106873 114527.0 284.081635 5672.0 285.085968 170962.0 293.054871 6999.0 295.07074 175663.0 296.077667 17726.0 297.086487 22868.0 298.093933 7371.0 299.101868 2940754.0 300.109589 20199.0 311.101654 558825.0 313.080994 1293830.0 314.088684 356605.0 325.08194 31672.0 327.09668 3585072.0 328.10437 440877.0 329.080719 3828.0 343.128021 6707797.0 344.781036 4409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116530 PEPMASS=341.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxy late CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)nc(C)c2c(O)nc3cc(OC)c(OC)cc3c12 INCHI=InChI=1S/C18H18N2O5/c1-8-14-16(15(9(2)19-8)18(22)25-5)10-6-12(23-3)13(24-4)7-11(10)20-17(14)21/h6-7H,1-5H3,(H,20,21) INCHIAUX=HCBYVASAEKFPRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116530 SCANS=14096 63.357689 2477.0 82.418037 2734.0 91.733612 3000.0 193.240311 2380.0 211.087997 14277.0 228.053787 2635.0 238.074326 3183.0 239.082916 10858.0 252.053528 9173.0 282.841187 2564.0 283.07251 603803.0 284.198761 2569.0 305.162292 2365.0 311.067535 94269.0 325.083527 9979.0 326.091187 167651.0 341.114258 255802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116531 PEPMASS=328.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[5-methyl-2-(methylethyl)cyclohexyl]carbonylamino}butane-1,4-dioat e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(O)C1CC(C)CCC1C(C)C)C(=O)OC INCHI=InChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20) INCHIAUX=LMYZZFMHOYGRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116531 SCANS=14097 53.002831 3295.0 53.039108 15220.0 55.052219 2974.0 55.054668 256935.0 57.070309 334947.0 60.044819 15948.0 67.054741 4036.0 69.070198 414687.0 71.085854 36457.0 71.090019 3848.0 73.96386 4000.0 77.198029 3055.0 81.070068 197895.0 83.085693 2296290.0 88.039413 34517.0 97.101128 274012.0 98.984207 6470.0 102.054787 197059.0 124.591316 2635.0 139.147903 628509.0 162.075821 295658.0 162.092178 3981.0 167.142792 52118.0 169.047256 3555.0 256.801941 2870.0 268.190308 16095.0 296.148285 5403.0 296.184845 93702.0 328.210815 167227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116532 PEPMASS=350.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[5-methyl-2-(methylethyl)cyclohexyl]carbonylamino}butane-1,4-dioat e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(O)C1CC(C)CCC1C(C)C)C(=O)OC INCHI=InChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20) INCHIAUX=LMYZZFMHOYGRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116532 SCANS=14098 63.794739 2331.0 72.302429 2368.0 76.011482 2633.0 97.656937 2365.0 163.15358 2737.0 169.260559 2386.0 239.056442 2508.0 350.192719 1307962.0 401.980957 3058.0 676.001099 2596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116533 PEPMASS=300.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-(methoxycarbonylamino)benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1N=C(O)OC INCHI=InChI=1S/C13H17NO7/c1-17-8-6-7(12(15)20-4)9(14-13(16)21-5)11(19-3)10(8)18-2/h6H,1-5H3,(H,14,16) INCHIAUX=SIACYYUWRAZSCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116533 SCANS=14099 53.038971 2764.0 66.034172 2927.0 67.041817 6458.0 67.568047 2588.0 68.025902 3598.0 73.212646 3193.0 79.041847 3032.0 82.408508 2980.0 92.049553 3268.0 94.028862 5864.0 95.036453 3241.0 95.049423 3488.0 96.044724 4814.0 99.043823 5881.0 107.036034 4941.0 108.044258 2831.0 109.051781 14405.0 110.035919 3061.0 120.044281 23802.0 121.051857 2825.0 122.023598 32433.0 122.032593 4078.0 124.039047 3899.0 133.275864 2708.0 134.02327 11370.0 135.031342 11877.0 136.038971 30247.0 137.046921 38057.0 144.183594 3312.0 146.023666 3610.0 147.031235 6602.0 148.039368 19752.0 149.047043 5539.0 150.018387 43150.0 150.054565 11922.0 152.033997 51195.0 152.07019 15558.0 156.029068 3271.0 162.018188 17058.0 163.025925 17526.0 164.034241 34847.0 165.041794 227117.0 166.04924 3449.0 174.018448 14690.0 175.02652 27734.0 176.034119 10277.0 177.041321 3410.0 178.013199 19253.0 178.049988 11711.0 180.028839 271698.0 180.065247 429946.0 182.045105 25190.0 192.028839 539687.0 193.036789 95954.0 193.054382 3590.0 198.039078 21432.0 203.019257 3750.0 208.024307 4827.0 208.060364 45241.0 210.039658 22537.0 221.031464 5570.0 236.054901 3138938.0 239.041672 18231.0 254.065796 4467.0 268.081055 378300.0 296.112 11268.0 301.350433 3163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116534 PEPMASS=322.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-(methoxycarbonylamino)benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1N=C(O)OC INCHI=InChI=1S/C13H17NO7/c1-17-8-6-7(12(15)20-4)9(14-13(16)21-5)11(19-3)10(8)18-2/h6H,1-5H3,(H,14,16) INCHIAUX=SIACYYUWRAZSCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116534 SCANS=14100 50.97044 2175.0 82.506027 2242.0 92.607262 2206.0 105.033386 2519.0 105.908363 2246.0 118.598633 2089.0 118.66024 2987.0 177.435226 2346.0 181.685638 2178.0 209.256042 4873.0 209.276672 3719.0 290.063171 30592.0 322.089081 669865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116535 PEPMASS=368.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-iodopyrazolyl)-1-(2-1,2,3,4-tetrahydroisoquinolyl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1cc(I)cn1)N1CCc2ccccc2C1 INCHI=InChI=1S/C14H14IN3O/c15-13-7-16-18(9-13)10-14(19)17-6-5-11-3-1-2-4-12(11)8-17/h1-4,7,9H,5-6,8,10H2 INCHIAUX=DMIUIXMHIWLSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116535 SCANS=14101 50.01564 16104.0 51.023491 17274.0 52.018631 28608.0 52.031342 32385.0 76.6306 3806.0 80.037209 129873.0 81.044937 26045.0 82.407417 3077.0 89.03833 3085.0 91.054413 110196.0 93.069847 13629.0 103.054207 5841.0 104.062157 6486.0 104.29673 3160.0 105.069893 182207.0 106.248306 3378.0 112.026703 312318.0 115.054207 271060.0 116.062019 15908.0 117.057693 49812.0 117.069847 675773.0 118.077507 4264.0 119.072647 6807.0 119.085533 99507.0 126.904266 3759.0 128.061935 6644.0 129.069763 73692.0 130.065155 245307.0 131.072968 119430.0 131.084137 5826.0 132.080765 1091484.0 134.096359 365839.0 135.079788 5442.0 144.080734 57879.0 145.088425 65448.0 146.096375 756903.0 152.919525 31681.0 156.080933 17381.0 169.074753 4124.0 173.083252 7029.0 174.074203 5142.0 174.091385 134412.0 178.935211 20588.0 179.930634 19737.0 183.091705 4805.0 206.941284 2101842.0 215.116425 4381.0 234.93689 12724.0 240.111755 3618.0 241.119781 5326.0 247.967773 6415.0 263.963745 13745.0 306.640381 3833.0 350.013672 4703.0 368.024963 2578997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116536 PEPMASS=390.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-iodopyrazolyl)-1-(2-1,2,3,4-tetrahydroisoquinolyl)ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1cc(I)cn1)N1CCc2ccccc2C1 INCHI=InChI=1S/C14H14IN3O/c15-13-7-16-18(9-13)10-14(19)17-6-5-11-3-1-2-4-12(11)8-17/h1-4,7,9H,5-6,8,10H2 INCHIAUX=DMIUIXMHIWLSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116536 SCANS=14102 50.011311 3142.0 80.139664 3108.0 89.74221 2678.0 92.388168 5200.0 104.298103 3362.0 114.532043 2311.0 158.091782 2449.0 165.054276 9099.0 178.971619 2692.0 218.88472 3092.0 329.62796 2865.0 390.006927 1556962.0 408.013885 3178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116537 PEPMASS=313.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116537 SCANS=14103 50.617661 49673.0 68.563957 49607.0 73.955818 72501.0 81.098412 57622.0 82.402184 60693.0 91.018761 1488212.0 92.381577 82336.0 93.034027 86663.0 108.02153 73130.0 109.02916 67324.0 118.660004 80776.0 119.013222 225438.0 121.029091 90665.0 132.021255 430241.0 135.008514 5036937.0 136.217178 62519.0 147.008392 1176665.0 148.016266 501184.0 148.302383 55295.0 149.023834 67242.0 153.019043 1339151.0 155.04924 207757.0 160.016632 83308.0 161.024109 137565.0 162.032059 603373.0 167.049759 139752.0 169.06604 85852.0 171.044724 353109.0 173.527664 55431.0 175.002823 122975.0 176.011612 99440.0 182.036789 93858.0 183.044708 1235927.0 185.409286 67494.0 187.003677 112067.0 187.038956 110685.0 195.043915 396989.0 196.052673 312821.0 197.060196 441076.0 199.040039 988562.0 209.748657 137314.0 210.03302 139766.0 211.03981 5643431.0 212.047287 97796.0 213.01973 85252.0 213.055649 465008.0 215.03479 278665.0 223.039825 677122.0 224.04863 490839.0 225.055527 334782.0 227.034866 9117278.0 238.026917 129953.0 239.034714 3089770.0 240.042892 230292.0 241.051025 484931.0 251.035004 205615.0 252.043213 257200.0 253.050079 271577.0 254.021072 103245.0 255.029861 93744048.0 266.021942 119932.0 266.999115 85847.0 267.029755 619465.0 268.03772 1351229.0 269.045471 18304748.0 281.045074 1816222.0 281.814148 69660.0 283.02478 80617272.0 284.030945 79506.0 295.024689 865160.0 297.040344 34987120.0 298.048035 26797844.0 303.427338 77887.0 313.071777 113364112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116538 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116538 SCANS=14104 55.01849 6029.0 65.039001 17765.0 66.046959 9311.0 66.736504 6023.0 67.054802 6638.0 68.997467 11190.0 73.948067 4974.0 75.044449 7162.0 76.725647 6306.0 78.046806 5115.0 79.021606 8307.0 79.054443 40630.0 81.033577 36239.0 81.070412 6211.0 89.038292 5835.0 90.046333 4692.0 91.054314 17399.0 92.026169 32057.0 92.369797 6597.0 93.03392 19735.0 94.041313 9942.0 95.012772 4750.0 95.049217 53528.0 105.033501 54397.0 106.041107 9982.0 107.049217 62680.0 108.020912 5752.0 108.056801 7610.0 109.02845 9891.0 109.065079 8275.0 110.036171 32946.0 111.044167 6038.0 118.041428 23087.0 118.642212 4565.0 121.028381 506842.0 121.064369 9141.0 122.036232 45539.0 123.043968 669754.0 123.079849 7102.0 124.052383 7027.0 133.028275 40692.0 134.036255 53876.0 135.044067 92243.0 136.015503 7764.0 136.052017 27772.0 136.199921 5544.0 137.023285 1339059.0 137.05957 171175.0 138.067719 59797.0 141.069733 7406.0 146.036041 171386.0 147.044327 17749.0 147.080643 5973.0 149.023285 362183.0 149.059891 23714.0 150.030914 48544.0 151.038925 8149.0 151.075043 65890.0 152.062225 6777.0 153.070862 5868.0 154.026093 19166.0 157.064774 6865.0 160.015228 60541.0 161.023056 18806.0 162.031052 79526.0 163.038696 196388.0 164.046402 20283.0 165.018799 47783.0 165.054428 244246.0 166.02623 6271.0 167.033752 62433.0 168.057449 5530.0 169.065125 34289.0 170.072571 5634.0 171.079575 9455.0 172.052689 5858.0 173.023621 6312.0 173.059235 23559.0 177.055008 10531.0 178.02594 491712.0 179.018402 5470.0 179.033905 51817.0 181.06488 60988.0 184.051819 24389.0 185.059586 42708.0 186.06813 10833.0 186.934753 4932.0 187.042297 5088.0 187.07518 19917.0 191.033203 23042.0 191.070175 9142.0 192.042007 10302.0 193.013138 94741.0 197.059479 267695.0 198.067749 27394.0 199.075027 26688.0 201.055069 42328.0 203.034164 10731.0 203.071747 5806.0 209.059311 17165.0 210.065948 7704.0 212.0466 75541.0 212.200272 27789.0 213.054382 170738.0 214.062393 165910.0 215.069656 112693.0 224.047684 10478.0 225.054138 249779.0 226.037125 9840.0 226.06218 237491.0 227.032684 6890.0 227.069702 143348.0 227.093384 6721.0 229.049118 102888.0 237.054565 29526.0 239.03299 9717.0 240.042023 55823.0 241.049286 116035.0 241.078568 8479.0 241.084564 7315.0 242.056885 248718.0 243.064499 181582.0 244.073105 8668.0 252.041061 7460.0 253.049072 915139.0 254.056763 321571.0 254.087738 7935.0 255.064728 395014.0 256.072815 88614.0 257.043793 240053.0 259.097229 46571.0 265.048523 64826.0 266.056519 10149.0 268.03595 34270.0 269.043793 244760.0 270.049316 47101.0 271.059631 3377643.0 272.067078 54440.0 273.924377 5558.0 281.006592 7213.0 281.043915 821103.0 282.051788 615833.0 283.059601 1278483.0 284.067139 204276.0 285.038727 650070.0 286.046844 646365.0 286.078827 28648.0 297.039001 71273.0 299.054474 9971483.0 300.061981 474732.0 315.085632 14487278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116539 PEPMASS=313.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116539 SCANS=14105 67.37532 2020.0 68.989464 2471.0 82.398323 3156.0 92.378258 2473.0 96.390923 2329.0 141.117249 2164.0 174.95636 4098.0 176.959595 2794.0 208.438034 7557.0 255.029968 82425.0 269.044952 22674.0 276.891388 6941.0 283.024933 136021.0 297.040863 47076.0 298.048492 37653.0 303.410431 3904.0 312.911865 3786.0 313.072021 160085.0 355.462067 2525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116540 PEPMASS=315.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116540 SCANS=14106 52.031181 3387.0 55.15477 3712.0 63.311131 3408.0 65.038712 6187.0 75.044518 3390.0 79.021393 5114.0 79.054253 5958.0 81.033813 5226.0 90.068123 3010.0 91.029114 3373.0 92.025513 5427.0 95.048813 13948.0 105.033432 14497.0 107.048813 16098.0 110.036247 3385.0 118.041237 5914.0 118.650543 3368.0 121.028259 125149.0 122.035873 6929.0 123.043831 175401.0 126.687607 3285.0 133.02858 13650.0 134.035645 11682.0 135.043945 27144.0 136.013687 3229.0 136.051773 4726.0 136.204361 3651.0 137.023163 356670.0 137.059326 44756.0 138.067169 15001.0 141.069321 3214.0 146.03598 41039.0 147.044342 3343.0 149.023178 99374.0 149.059235 4255.0 150.030411 12682.0 151.074799 19628.0 152.061844 5251.0 153.871201 3230.0 155.070694 3293.0 160.014923 14061.0 161.023026 4146.0 162.030838 22819.0 163.038483 63725.0 164.046448 5725.0 165.018112 5834.0 165.054459 76074.0 167.033356 17301.0 169.064728 11622.0 170.071564 3991.0 171.080353 3655.0 178.025894 146617.0 179.033493 15088.0 181.064636 14728.0 184.051849 6654.0 185.059158 13623.0 187.07608 4721.0 191.069214 3134.0 193.013504 34541.0 197.05899 80991.0 199.07457 4551.0 201.054382 13506.0 212.046692 17061.0 212.200302 19863.0 213.054474 49452.0 214.061707 46755.0 215.069046 30250.0 225.053833 68061.0 226.062225 54503.0 227.06955 45178.0 229.04837 30929.0 237.054657 7308.0 240.040833 18506.0 241.049286 31571.0 242.057159 71756.0 243.064926 53160.0 253.048996 253173.0 254.056488 95072.0 255.064758 124202.0 256.071777 22628.0 257.043671 52103.0 259.096741 14775.0 265.04953 16398.0 268.03595 7075.0 269.043915 65940.0 270.051697 7718.0 271.059448 978050.0 272.066864 15900.0 273.923004 4775.0 281.043915 245565.0 282.051697 187001.0 283.059418 374801.0 284.066895 55277.0 285.038666 177563.0 286.046631 195562.0 286.077942 7744.0 297.040161 23871.0 299.054382 2985290.0 300.062225 156609.0 315.085541 4336423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116541 PEPMASS=627.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116541 SCANS=14107 54.048199 2704.0 54.104549 2787.0 54.178902 2770.0 83.091026 3067.0 85.066566 3426.0 91.018593 12180.0 99.766342 2956.0 113.347763 3393.0 127.447197 3087.0 131.174942 4203.0 135.008926 22633.0 147.008789 5014.0 153.019257 22891.0 183.045303 11802.0 209.782455 3129.0 211.03978 29072.0 227.0354 55351.0 239.035065 20407.0 255.029999 591126.0 268.037994 4579.0 269.045959 156268.0 281.046692 14158.0 282.951202 4161.0 283.024933 947336.0 297.040497 338534.0 298.04834 274769.0 313.07193 1312986.0 441.340942 3093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116542 PEPMASS=337.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116542 SCANS=14108 50.305271 2264.0 56.965279 5459.0 64.362297 2097.0 76.201248 2988.0 88.796181 2482.0 92.366074 2766.0 103.353996 2347.0 104.273087 2545.0 168.560791 2344.0 191.000992 2635.0 192.004318 5399.0 209.012299 22671.0 210.014679 20275.0 218.026627 2304.0 218.549988 2594.0 222.016586 3591.0 227.022873 10782.0 228.026474 9885.0 232.087646 2322.0 272.029358 5102.0 290.041138 9474.0 296.031708 9221.0 313.035065 3031.0 314.041168 39217.0 315.320984 2738.0 331.048218 12851.0 332.051636 70266.0 337.067413 616479.0 337.236511 22319.0 350.062439 12574.0 355.071381 9093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116543 PEPMASS=627.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-Dihydroxy-3',4'-dimethoxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC INCHI=InChI=1S/C17H14O6/c1-21-12-6-3-9(7-14(12)22-2)17-16(20)15(19)11-5-4-10(18)8-13(11)23-17/h3-8,18,20H,1-2H3 INCHIAUX=LTSJJOKAWSCMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116543 SCANS=14109 50.46854 3166.0 68.370644 3197.0 77.041969 3100.0 82.40123 4201.0 91.018547 4475.0 97.216438 2957.0 135.00885 15176.0 157.973541 3875.0 158.689194 3116.0 183.044434 4258.0 211.040039 19119.0 227.034958 39616.0 239.034622 13558.0 255.030121 388351.0 268.036285 6199.0 269.045715 104519.0 281.045868 4954.0 283.024963 640143.0 297.040527 236336.0 298.048309 191397.0 313.071991 902853.0 413.647888 3518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116544 PEPMASS=393.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,3,3-trifluoro-2-(4-hydroxy-3,5-dimethoxyphenyl)-2-(3-methylpiperaziny l)propanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(c1cc(OC)c(O)c(OC)c1)(N1CCNC(C)C1)C(F)(F)F INCHI=InChI=1S/C17H23F3N2O5/c1-10-9-22(6-5-21-10)16(15(24)27-4,17(18,19)20)11-7-12(25-2)14(23)13(8-11)26-3/h7-8,10,21,23H,5-6,9H2,1-4H3 INCHIAUX=IBEHLLZABMFSQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116544 SCANS=14110 50.120781 3985.0 55.372829 3814.0 56.049938 14863.0 57.07037 6031.0 58.06554 458989.0 58.58601 3589.0 63.024429 5317.0 65.038879 7723.0 67.054703 17126.0 67.147903 3318.0 68.994987 22270.0 72.662918 3483.0 79.054413 8301.0 81.014954 36959.0 82.411659 3815.0 83.029182 6614.0 84.080887 289446.0 85.07618 43812.0 91.054283 61645.0 93.034607 34441.0 95.049294 16717.0 99.091621 51028.0 101.019318 3832.0 101.107231 5622968.0 107.012817 4839.0 107.029282 4700.0 107.048988 30800.0 108.056793 361538.0 109.04467 124924.0 111.023956 4967.0 115.035233 7791.0 119.93721 3522.0 121.028252 345394.0 123.007927 4011.0 123.023911 5456.0 123.043793 18398.0 125.002968 7617.0 125.039551 60873.0 127.03524 86331.0 129.014297 4828.0 129.05072 14893.0 131.03009 19100.0 134.034851 6066.0 135.043854 263351.0 136.03157 8230.0 137.03891 33058.0 139.035721 6560.0 139.055054 9207.0 141.015381 4425.0 141.034042 7005.0 141.050949 20882.0 142.022324 8897.0 143.030273 106987.0 144.01915 6106.0 145.025757 40311.0 149.023132 532100.0 151.018463 7229.0 151.038315 8716.0 152.654465 3932.0 153.014816 7506.0 153.034653 15955.0 153.054535 5256.0 155.0298 59886.0 155.049866 63602.0 157.009674 17036.0 157.045502 118632.0 159.025116 99451.0 159.040558 15396.0 162.028229 19827.0 163.036255 22324.0 164.046509 613854.0 165.034424 62169.0 168.078262 7907.0 169.009521 23844.0 169.045349 4972.0 170.017441 30598.0 171.025955 16559.0 171.045151 23193.0 172.016739 5963.0 172.031952 31806.0 173.020615 113346.0 174.029282 6022.0 175.036285 88894.0 177.018112 35834.0 177.05188 38771.0 179.031631 4899.0 181.009521 4735.0 181.049179 158975.0 183.025269 6496.0 185.040695 157808.0 187.036469 16864.0 188.008179 8938.0 189.014694 5224.0 189.051392 25505.0 190.023361 163188.0 191.030716 14666.0 191.466995 4076.0 193.012115 8575.0 193.030106 6538.0 193.046906 4117.0 197.004135 6639.0 198.012039 190192.0 199.019836 25753.0 199.990311 4998.0 200.007675 121396.0 201.015717 155191.0 202.022949 17280.0 203.031143 15651.0 203.049667 8857.0 204.002655 73683.0 204.038162 4379.0 205.046753 1057174.0 209.043869 35817.0 212.027832 8710.0 213.035385 109947.0 215.03183 8254.0 216.002441 18655.0 217.010849 50173.0 217.047348 17020.0 218.018097 383102.0 219.025665 80400.0 224.06842 6322.0 226.007233 16643.0 227.014984 6781.0 230.038055 25155.0 231.025558 49520.0 231.999557 4060.0 232.033859 20308.0 233.041412 457632.0 235.021805 17875.0 235.056076 28531.0 243.036072 8473.0 246.012619 91177.0 247.020737 136077.0 250.04451 48652.0 261.036316 1427400.0 262.044098 31387.0 263.015656 50917.0 265.066132 26541.0 278.039001 29907.0 286.459839 3967.0 293.062347 2710877.0 393.16275 71577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116545 PEPMASS=429.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,4,5-trimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}eth yl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-15(26)24-10-12-31-18-9-5-7-16-8-6-11-25(21(16)18)23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h5,7,9,13-14H,6,8,10-12H2,1-4H3,(H,24,26) INCHIAUX=ASXFZLSENPKCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116545 SCANS=14111 51.02351 4617.0 53.03907 54087.0 55.018219 3950.0 62.608372 3295.0 65.038971 28355.0 66.046761 12448.0 67.054527 17219.0 67.322548 2811.0 68.025833 5745.0 68.997177 4750.0 69.033943 12442.0 71.049423 5119.0 75.04425 13903.0 77.039253 5051.0 77.997101 3404.0 79.054527 182784.0 81.033768 114720.0 81.070137 97017.0 83.049232 6939.0 85.028717 5066.0 85.595718 3521.0 86.060303 437601.0 91.054291 12800.0 92.026154 2879.0 92.379929 3516.0 93.0336 16778.0 94.041122 23718.0 94.064056 3129.0 95.049278 32679.0 96.050529 4757.0 96.057068 97208.0 97.065048 3539.0 104.287247 3277.0 106.041832 3170.0 107.012756 4739.0 107.049103 15002.0 108.056862 30293.0 109.028343 24537.0 109.064819 142303.0 109.989326 3332.0 111.043221 4714.0 111.080673 39352.0 113.023277 28380.0 113.059769 28599.0 118.655502 4266.0 121.028282 18817.0 122.036163 120709.0 123.044128 7218.0 124.051888 195480.0 125.059273 6658.0 127.038834 5994.0 128.047028 44785.0 133.438416 3061.0 135.044159 3429.0 137.022995 44448.0 139.075348 337797.0 141.01825 49335.0 143.070221 13847.0 148.075394 45992.0 151.039078 45335.0 152.046783 476588.0 156.041534 87829.0 167.070374 5202.0 176.07077 19822.0 176.106995 121513.0 176.123047 6080.0 180.041718 5022.0 184.036591 35098.0 185.080917 32215.0 185.399918 4042.0 195.065186 3254663.0 217.133728 6845.0 229.195557 2939.0 344.148865 111930.0 429.200531 31392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116546 PEPMASS=451.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,4,5-trimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}eth yl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-15(26)24-10-12-31-18-9-5-7-16-8-6-11-25(21(16)18)23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h5,7,9,13-14H,6,8,10-12H2,1-4H3,(H,24,26) INCHIAUX=ASXFZLSENPKCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116546 SCANS=14112 86.060211 61068.0 90.689812 3030.0 169.04982 3983.0 170.057541 282776.0 171.065109 25464.0 184.072342 4493.0 195.062439 3212.0 203.030991 5174.0 208.715164 13583.0 255.11145 6200.0 256.118622 23231.0 280.096558 16576.0 296.091583 13866.0 310.107666 5066.0 326.137939 85456.0 332.089355 3877.0 366.130463 43899.0 378.089752 2982.0 451.183411 2876077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116547 PEPMASS=473.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,4,5-trimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}eth yl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-15(26)24-10-12-31-18-9-5-7-16-8-6-11-25(21(16)18)23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h5,7,9,13-14H,6,8,10-12H2,1-4H3,(H,24,26) INCHIAUX=ASXFZLSENPKCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116547 SCANS=14113 60.55088 2355.0 104.307808 3178.0 143.188019 2366.0 200.880783 5722.0 210.122589 2305.0 297.628754 2555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116548 PEPMASS=463.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-{1-[(3,4,5-trimethoxyphenyl)carbonyl]-8-1,2,3,4-tetrahydroquinolyloxy}eth yl)acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCCc3cccc(OCCN=C(C)O)c32)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-15(26)24-10-12-31-18-9-5-7-16-8-6-11-25(21(16)18)23(27)17-13-19(28-2)22(30-4)20(14-17)29-3/h5,7,9,13-14H,6,8,10-12H2,1-4H3,(H,24,26) INCHIAUX=ASXFZLSENPKCJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116548 SCANS=14114 51.04628 2154.0 51.829418 2265.0 54.555149 2406.0 57.421139 2258.0 73.963478 2944.0 74.411293 2125.0 80.614212 2423.0 82.41243 2384.0 92.391647 3175.0 102.948753 2475.0 104.299042 2966.0 152.170807 3180.0 245.922516 2279.0 245.953552 2388.0 265.270294 2552.0 273.949127 2424.0 343.707855 2857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116549 PEPMASS=220.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methyl-3-nitrochromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c([N+](=O)[O-])c(O)c2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-7-6(4-5)9(12)8(11(14)15)10(13)16-7/h2-4,12H,1H3 INCHIAUX=KUALEWXMXRPRRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116549 SCANS=14115 53.926472 2378.0 54.013329 2585.0 66.752167 2362.0 73.964363 3320.0 123.045227 3729.0 130.091293 2419.0 132.045334 11720.0 159.860825 2522.0 184.875885 3226.0 212.287354 2949.0 219.846146 16138.0 220.025253 3060914.0 234.927246 2580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116550 PEPMASS=222.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methyl-3-nitrochromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c([N+](=O)[O-])c(O)c2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-7-6(4-5)9(12)8(11(14)15)10(13)16-7/h2-4,12H,1H3 INCHIAUX=KUALEWXMXRPRRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116550 SCANS=14116 50.015652 4245.0 51.023392 18944.0 53.039089 167916.0 55.018269 4422.0 57.245411 2131.0 63.02322 12383.0 65.039101 3101.0 69.770149 2444.0 69.992752 266765.0 77.038857 26573.0 78.033836 3756.0 78.046692 77393.0 79.054367 2957.0 80.062523 3074.0 81.033699 18663.0 87.058113 2547.0 89.038757 383310.0 90.033783 3003.0 90.046379 12646.0 91.534843 2384.0 95.049187 61218.0 95.059517 2504.0 96.044228 24142.0 102.046249 13171.0 104.049423 105013.0 105.0336 32137.0 105.044533 18218.0 106.040977 4981.0 107.049072 21515.0 116.049438 45764.0 118.658379 2921.0 130.065598 3265.0 132.044434 4738.0 134.036102 147620.0 134.06015 3477.0 152.046417 14424.0 159.263412 2103.0 160.039032 36677.0 192.04097 12892.0 195.616455 2270.0 204.029022 517446.0 222.039642 63622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116551 PEPMASS=244.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-6-methyl-3-nitrochromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(=O)c([N+](=O)[O-])c(O)c2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-7-6(4-5)9(12)8(11(14)15)10(13)16-7/h2-4,12H,1H3 INCHIAUX=KUALEWXMXRPRRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116551 SCANS=14117 50.175861 2173.0 50.704128 2269.0 65.504768 2341.0 65.683197 2022.0 78.274353 1998.0 92.375664 2562.0 104.285683 3382.0 129.310883 2177.0 188.795807 2175.0 244.02153 74577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116552 PEPMASS=402.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-fluorophenyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc12 INCHI=InChI=1S/C20H20FN3O3S/c1-14-12-20(25)22-18-7-6-15(13-16(14)18)28(26,27)24-10-8-23(9-11-24)19-5-3-2-4-17(19)21/h2-7,12-13H,8-11H2,1H3,(H,22,25) INCHIAUX=HZNDOLRMRMFXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116552 SCANS=14118 56.049889 55104.0 58.065338 3131.0 60.526428 2740.0 77.970596 2745.0 89.869461 2743.0 91.054047 16709.0 106.064743 5083.0 109.044647 5423.0 115.05442 6508.0 117.05677 5764.0 118.065041 12071.0 122.03994 19529.0 123.047829 6033.0 124.055687 29290.0 125.063263 20191.0 130.065079 111323.0 132.044296 30313.0 132.067886 4082.0 133.047546 22311.0 134.060364 5273.0 138.071259 3677917.0 142.064987 16860.0 145.003693 3192.0 146.059479 11349.0 147.068008 6876.0 148.075241 3698.0 150.057449 4174.0 150.071182 31518.0 152.087463 6294.0 158.059998 47050.0 160.075333 46182.0 162.054779 4238.0 174.054489 55902.0 175.062775 12316.0 176.070267 52045.0 179.097717 112974.0 180.105484 584815.0 181.113022 20195.0 182.116364 14283.0 186.066086 4285.0 191.057373 259115.0 220.025696 4124.0 221.018997 17512.0 222.020554 26428.0 243.059326 14192.0 305.346313 3166.0 360.52359 2889.0 402.127472 1491682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116553 PEPMASS=400.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-fluorophenyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc12 INCHI=InChI=1S/C20H20FN3O3S/c1-14-12-20(25)22-18-7-6-15(13-16(14)18)28(26,27)24-10-8-23(9-11-24)19-5-3-2-4-17(19)21/h2-7,12-13H,8-11H2,1H3,(H,22,25) INCHIAUX=HZNDOLRMRMFXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116553 SCANS=14119 68.013573 6328.0 79.956841 23198.0 92.377457 3119.0 99.555496 3476.0 108.045258 27121.0 110.024643 3870.0 119.03772 4962.0 123.031914 12625.0 132.045074 48206.0 133.05275 28568.0 135.346558 2816.0 136.040329 17414.0 145.052872 20232.0 147.0327 3530.0 149.318176 2961.0 156.045135 11324.0 158.06073 54972.0 160.040146 1996960.0 161.04805 83688.0 163.026764 4119.0 168.449677 3092.0 173.047928 1028450.0 188.034897 61614.0 191.00798 3840.0 209.853775 5553.0 219.003448 3848.0 222.023407 12579.0 318.922852 3350.0 400.11377 2276115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116554 PEPMASS=801.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-fluorophenyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc12 INCHI=InChI=1S/C20H20FN3O3S/c1-14-12-20(25)22-18-7-6-15(13-16(14)18)28(26,27)24-10-8-23(9-11-24)19-5-3-2-4-17(19)21/h2-7,12-13H,8-11H2,1H3,(H,22,25) INCHIAUX=HZNDOLRMRMFXRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116554 SCANS=14120 82.393257 5318.0 89.274773 3995.0 92.372002 4198.0 104.279922 3943.0 106.068108 3382.0 118.647186 3504.0 160.040314 65504.0 173.048111 38999.0 183.240479 3698.0 400.113434 112333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116555 PEPMASS=368.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-trimethoxyphenyl 2,2,4-trimethyl(1,2-dihydroquinolyl) ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2c3ccccc3C(C)=CC2(C)C)cc(OC)c1OC INCHI=InChI=1S/C22H25NO4/c1-14-13-22(2,3)23(17-10-8-7-9-16(14)17)21(24)15-11-18(25-4)20(27-6)19(12-15)26-5/h7-13H,1-6H3 INCHIAUX=DXGWGJHXOGEAPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116555 SCANS=14121 50.296669 3111.0 51.023491 3047.0 53.03912 58681.0 55.018291 4623.0 55.054699 6095.0 58.218552 3172.0 61.141418 2883.0 63.267509 2707.0 64.129433 2664.0 65.039093 32394.0 66.046593 12987.0 67.054558 14702.0 68.997276 4240.0 69.033821 12364.0 71.049309 4239.0 75.044327 15056.0 77.038788 5715.0 78.046677 3368.0 79.054581 173682.0 81.033783 137916.0 81.070183 98547.0 82.041832 3241.0 82.395638 3372.0 83.049263 6884.0 85.028526 6275.0 91.054283 13516.0 93.033363 12275.0 94.041542 29176.0 95.049347 41720.0 96.050743 4855.0 96.057121 90812.0 97.028687 3434.0 97.907097 3701.0 99.044594 4013.0 105.03347 12849.0 105.045174 5711.0 106.041527 4502.0 107.049103 22257.0 108.056847 38209.0 109.028343 30287.0 109.064873 139500.0 111.044167 3519.0 111.080429 41694.0 113.023514 22487.0 113.059723 31034.0 116.602379 3506.0 121.028587 25881.0 121.064713 3644.0 122.036163 130372.0 123.043938 5188.0 124.051933 222267.0 125.059341 4866.0 127.039146 4740.0 128.046677 41229.0 135.044647 3600.0 136.201324 3051.0 137.023209 55785.0 137.920837 2913.0 139.075409 304428.0 141.018082 42135.0 143.070053 14795.0 146.489502 3153.0 151.039001 52607.0 152.046768 482485.0 154.061661 11449.0 156.041565 83314.0 167.070038 5233.0 170.055649 4016.0 172.11348 4703.0 180.04129 5993.0 184.036774 31537.0 185.080688 30962.0 195.065201 3123250.0 200.106445 4959.0 223.099899 4046.0 236.438889 2873.0 266.081879 6815.0 282.075684 15731.0 296.092346 6104.0 312.122589 84630.0 341.725861 2701.0 368.186005 40769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116556 PEPMASS=735.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-trimethoxyphenyl 2,2,4-trimethyl(1,2-dihydroquinolyl) ketone CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2c3ccccc3C(C)=CC2(C)C)cc(OC)c1OC INCHI=InChI=1S/C22H25NO4/c1-14-13-22(2,3)23(17-10-8-7-9-16(14)17)21(24)15-11-18(25-4)20(27-6)19(12-15)26-5/h7-13H,1-6H3 INCHIAUX=DXGWGJHXOGEAPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116556 SCANS=14122 53.00256 3026.0 53.039051 21861.0 60.537868 3938.0 65.039001 5312.0 66.742302 3400.0 67.054802 4509.0 68.997589 3771.0 69.033813 5319.0 73.740433 3799.0 75.031143 3617.0 75.044296 3551.0 79.054649 63742.0 81.033997 40095.0 81.070084 34611.0 82.396477 5351.0 90.238373 3453.0 92.374527 4814.0 93.033699 3872.0 94.041328 7179.0 95.049103 8601.0 96.057114 32537.0 104.280548 4021.0 107.049454 3316.0 108.056961 6406.0 109.028229 6656.0 109.065109 52681.0 111.080307 14296.0 113.023018 6199.0 113.059914 6488.0 121.027946 5101.0 122.036217 38731.0 124.051933 69998.0 128.046753 18358.0 136.211823 4138.0 137.023651 14574.0 139.075424 121726.0 141.01799 17304.0 151.039413 12905.0 152.033295 6892.0 152.046814 160137.0 156.04213 41482.0 167.070023 4052.0 184.036484 7395.0 185.08078 15147.0 188.459671 3586.0 195.065323 1808606.0 266.08075 3987.0 282.07666 3678.0 312.123077 48665.0 368.185516 116654.0 455.762421 3741.0 654.59552 3966.0 751.63147 3835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116557 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116557 SCANS=14123 54.07074 2155.0 63.02354 23786.0 65.002892 126403.0 68.99778 3781.0 74.890808 2228.0 83.013603 83795.0 92.385849 3267.0 93.034416 24050.0 107.013809 188819.0 117.034561 5607.0 119.050194 336564.0 125.0243 5398.0 130.312256 2351.0 133.029465 3508.0 136.218216 3772.0 143.050171 20465.0 143.452637 3132.0 145.029465 14544.0 151.003662 378310.0 156.955597 2846.0 157.066162 4247.0 161.061096 28327.0 165.018967 13489.0 169.014709 14443.0 172.389114 2413.0 177.018982 9641.0 184.053467 2603.0 185.060715 27794.0 185.621307 2375.0 187.022537 3793.0 187.040146 75131.0 203.07106 2457.0 227.071838 23434.0 252.756287 2473.0 253.504105 2341.0 271.061188 451173.0 280.962341 2704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116558 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116558 SCANS=14124 52.800949 2526.0 57.552631 2589.0 63.023548 225697.0 65.002831 428610.0 68.99794 4121.0 73.113701 2553.0 81.03434 3566.0 81.182991 2997.0 83.013512 247691.0 93.034302 192221.0 95.013527 3478.0 96.120621 2845.0 107.013634 564176.0 108.021339 4405.0 108.992996 6873.0 109.029114 4202.0 117.034317 11532.0 118.657204 3637.0 119.049927 1502059.0 121.029221 14011.0 125.024101 17468.0 133.029053 6379.0 137.024261 11415.0 143.049683 26702.0 145.02948 34349.0 151.003296 845524.0 156.95546 6364.0 157.065125 3871.0 161.060471 43320.0 165.018845 52794.0 169.013916 34617.0 177.019028 122693.0 184.949432 3498.0 185.060501 31548.0 187.039444 80005.0 199.076309 3017.0 227.071411 16001.0 229.049973 12712.0 271.061127 1622377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116559 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116559 SCANS=14125 53.039131 3288.0 55.01833 3285.0 65.039062 12153.0 67.018257 84271.0 68.997513 51374.0 69.033974 51123.0 73.950562 3207.0 77.994041 2769.0 79.018082 6178.0 83.012894 11932.0 84.959877 3170.0 85.028687 3164.0 91.05442 242019.0 93.269142 2827.0 95.049316 80386.0 97.028481 34174.0 98.494797 3121.0 103.887337 3639.0 107.049156 81171.0 111.007736 17889.0 119.049202 728111.0 121.028458 4584.0 121.064392 12619.0 123.044067 146743.0 125.022903 5205.0 133.064331 3408.0 147.044098 1320384.0 151.038956 19562.0 153.018295 3534119.0 157.064911 11774.0 161.05925 12494.0 171.0289 68707.0 171.04451 4569.0 179.033569 19388.0 181.843185 3014.0 185.059479 5137.0 189.054123 32897.0 231.065491 12774.0 255.064911 14183.0 273.0755 2430755.0 290.897247 4682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116560 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116560 SCANS=14126 55.01836 4907.0 57.40884 3346.0 58.960831 4590.0 65.038963 18664.0 66.727943 3270.0 67.018204 135735.0 68.997383 89996.0 69.033836 93576.0 79.018021 7481.0 81.033791 14111.0 81.576523 3196.0 83.012939 25342.0 84.959953 4427.0 85.028328 6937.0 91.054291 375971.0 92.357582 3443.0 94.028793 3107.0 95.042587 5873.0 95.049156 124675.0 97.028351 48334.0 107.049004 136217.0 111.007629 26697.0 119.049057 1143287.0 121.028107 20468.0 121.064468 18216.0 123.043877 224744.0 125.023003 7195.0 129.017441 3937.0 130.866287 4227.0 133.064987 5986.0 141.071472 3530.0 147.04393 2064191.0 149.023834 3677.0 151.038742 28909.0 152.528381 4280.0 153.018112 5511833.0 153.509491 4599.0 155.035049 3834.0 155.973373 4402.0 157.064468 7593.0 161.059158 5723.0 171.02858 85859.0 171.043777 10260.0 179.0336 31783.0 181.064285 7296.0 184.229568 3537.0 185.058411 5134.0 189.054092 36719.0 231.064529 18879.0 232.467529 3521.0 255.064011 33958.0 273.075256 3810578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116561 PEPMASS=543.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116561 SCANS=14127 64.331169 2355.0 65.098679 2396.0 79.991859 2245.0 92.385872 3169.0 104.295937 3722.0 119.050583 10236.0 130.054077 2654.0 151.003845 4416.0 271.061554 15577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116562 PEPMASS=543.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2 INCHIAUX=FTVWIRXFELQLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116562 SCANS=14128 51.079449 2343.0 62.909752 2252.0 77.607498 2473.0 80.120193 2426.0 87.584572 2677.0 104.284737 3602.0 119.050049 4230.0 151.004166 3880.0 163.3069 2600.0 169.607056 2526.0 208.285843 14237.0 271.062439 6030.0 289.612732 2619.0 365.007904 3149.0 452.860748 3073.0 453.19278 2823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116563 PEPMASS=363.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="({1-[(2-methylphenyl)methyl]pyrazol-4-yl}amino)-2-1,2,3,4-tetrahydroisoquinoly lmethane-1-thione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1Cn1cc(N=C(S)N2CCc3ccccc3C2)cn1 INCHI=InChI=1S/C21H22N4S/c1-16-6-2-3-8-18(16)14-25-15-20(12-22-25)23-21(26)24-11-10-17-7-4-5-9-19(17)13-24/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,26) INCHIAUX=GDOFNNVIOAJROQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116563 SCANS=14129 50.015518 3713.0 51.023499 13552.0 53.03899 26361.0 55.154751 3270.0 57.07048 3406.0 58.06525 4581.0 63.705799 3010.0 76.774651 3298.0 77.038918 16128.0 79.054443 353797.0 81.033501 4281.0 82.392906 3676.0 83.990013 3937.0 90.976547 7762.0 91.054176 7251.0 95.049461 31299.0 102.090378 3994.0 103.054062 229013.0 103.061928 7296.0 104.06266 4896.0 105.069763 8326440.0 115.053902 55152.0 117.069603 186029.0 118.066551 2866.0 118.076843 4813.0 119.072807 20714.0 126.011581 5121.0 130.065338 6045.0 132.080475 103852.0 134.096207 932143.0 138.01181 81971.0 140.049728 5060.0 142.064926 175454.0 144.080978 7409.0 156.022003 3802.0 160.075348 166598.0 176.05249 496728.0 225.05217 4351.0 225.112473 13450.0 230.074158 627763.0 238.157928 15199.0 258.092438 3467.0 259.100647 22759.0 271.660553 3535.0 363.162781 1180642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116564 PEPMASS=361.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="({1-[(2-methylphenyl)methyl]pyrazol-4-yl}amino)-2-1,2,3,4-tetrahydroisoquinoly lmethane-1-thione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1Cn1cc(N=C(S)N2CCc3ccccc3C2)cn1 INCHI=InChI=1S/C21H22N4S/c1-16-6-2-3-8-18(16)14-25-15-20(12-22-25)23-21(26)24-11-10-17-7-4-5-9-19(17)13-24/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,26) INCHIAUX=GDOFNNVIOAJROQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116564 SCANS=14130 51.578239 2270.0 51.599869 2539.0 57.085091 2708.0 57.975151 354854.0 60.490318 2674.0 66.186211 2891.0 67.029533 5668.0 68.995193 4464.0 73.96666 3045.0 81.032944 72155.0 81.975227 4288.0 86.111847 2471.0 92.025162 75930.0 92.995422 12467.0 93.034111 4000.0 96.986343 3557.0 97.994263 4721.0 104.304024 2990.0 106.028458 19156.0 114.521294 2556.0 116.261124 2812.0 122.989693 38178.0 123.997421 309560.0 130.066208 10690.0 147.509033 2535.0 173.031372 3377.0 174.038086 38113.0 180.069244 4938.0 181.07869 4246.0 186.769882 2656.0 196.087891 403705.0 199.076996 4102.0 201.050446 3469.0 204.988953 11052.0 209.604599 10407.0 221.083237 14917.0 254.986038 27864.0 256.078857 35663.0 290.989014 3543.0 303.240143 3927.0 309.448273 3486.0 320.977509 14657.0 328.338165 3095.0 340.983307 16923.0 360.987518 22591.0 361.149109 1395384.0 371.897797 2945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116565 PEPMASS=385.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="({1-[(2-methylphenyl)methyl]pyrazol-4-yl}amino)-2-1,2,3,4-tetrahydroisoquinoly lmethane-1-thione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1Cn1cc(N=C(S)N2CCc3ccccc3C2)cn1 INCHI=InChI=1S/C21H22N4S/c1-16-6-2-3-8-18(16)14-25-15-20(12-22-25)23-21(26)24-11-10-17-7-4-5-9-19(17)13-24/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,26) INCHIAUX=GDOFNNVIOAJROQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116565 SCANS=14131 54.000889 2618.0 73.707581 2331.0 90.583481 2314.0 104.282608 3339.0 105.069862 34488.0 116.878593 2359.0 152.824768 2541.0 156.077988 10074.0 215.493988 2197.0 225.113022 4319.0 252.056 216214.0 293.082886 5425.0 358.092468 2812.0 385.144989 714993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116566 PEPMASS=397.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="({1-[(2-methylphenyl)methyl]pyrazol-4-yl}amino)-2-1,2,3,4-tetrahydroisoquinoly lmethane-1-thione CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1Cn1cc(N=C(S)N2CCc3ccccc3C2)cn1 INCHI=InChI=1S/C21H22N4S/c1-16-6-2-3-8-18(16)14-25-15-20(12-22-25)23-21(26)24-11-10-17-7-4-5-9-19(17)13-24/h2-9,12,15H,10-11,13-14H2,1H3,(H,23,26) INCHIAUX=GDOFNNVIOAJROQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116566 SCANS=14132 55.854801 2370.0 57.97514 9856.0 58.705299 2521.0 60.545429 2551.0 68.9953 10983.0 81.032837 3198.0 82.411179 2321.0 90.93325 13744.0 104.301308 2878.0 112.985558 11227.0 118.667992 2305.0 123.997459 2283.0 130.992462 3259.0 136.229858 2627.0 192.928894 4051.0 196.087723 5628.0 256.077789 2601.0 266.983673 3245.0 280.986359 3186.0 290.983124 3362.0 328.984589 4051.0 330.98053 2922.0 356.97644 5147.0 361.149475 75329.0 376.985077 5212.0 396.973724 30297.0 669.044067 2292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116567 PEPMASS=535.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-2-pentanoyl-5-phenylc yclohex-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,36-37H,3-4,15,18-21,23H2,1-2H3 INCHIAUX=URTDJWMAWZTAIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116567 SCANS=14133 56.049801 8409.0 57.070099 5940.0 65.038963 229613.0 68.049782 71359.0 71.049469 6363.0 72.220329 5500.0 73.006508 4388.0 78.046593 11135.0 79.054283 11842.0 80.049652 25266.0 81.057617 24782.0 81.069893 5456.0 82.065338 7918.0 91.054298 6330249.0 94.065063 23229.0 96.044357 218684.0 103.054031 168656.0 104.049522 11549.0 104.06208 86814.0 104.303864 9465.0 105.069611 75276.0 106.065041 34493.0 107.048912 4983.0 107.072701 19151.0 108.044373 8772.0 108.080681 7167.0 110.059837 28483.0 115.04567 7287.0 115.0541 124302.0 117.058052 25709.0 117.06974 747747.0 118.064583 19589.0 120.080627 55008.0 121.088943 18121.0 122.059708 42623.0 122.09655 42723.0 124.075256 11701.0 128.062088 12641.0 129.069824 90808.0 130.065033 299298.0 131.04892 241961.0 131.072647 71701.0 131.085083 30688.0 132.056198 7174.0 132.080536 89826.0 133.05275 18723.0 133.064514 40926.0 134.060059 49965.0 134.095688 10592.0 141.069107 37367.0 143.072998 19380.0 143.084808 10028.0 144.056702 34305.0 144.080582 986228.0 145.064758 67072.0 145.088394 2601484.0 146.05983 121386.0 146.096039 219445.0 147.067413 51253.0 147.079437 11967.0 148.075775 68094.0 150.091202 10696.0 153.069717 23205.0 154.064346 10489.0 155.084747 22723.0 156.080872 60266.0 157.064423 20672.0 157.088043 33943.0 158.060043 96511.0 158.096558 53422.0 159.067612 518860.0 159.080078 27013.0 160.075455 1558556.0 161.083313 78157.0 162.091019 57374.0 163.09848 43603.0 165.069733 7233.0 167.085892 32173.0 168.079254 8763.0 169.065002 56714.0 170.096588 50538.0 171.066818 37731.0 172.075485 402896.0 172.110703 37874.0 173.083282 10608167.0 174.091049 3093024.0 176.106873 10395.0 182.096588 12694.0 184.075378 9776.0 184.11026 6785.0 186.090942 439809.0 188.087479 10370.0 188.106613 309935.0 194.096069 23150.0 195.119202 5912.0 196.074203 10558.0 197.083649 6098.0 198.09166 6420.0 200.106689 402666.0 201.114365 10117.0 204.092972 30897.0 206.096115 22861.0 207.103851 113030.0 208.089554 9054.0 208.111023 74547.0 210.09082 52952.0 212.106247 29548.0 212.142426 50280.0 214.087921 5038.0 219.116745 27802.0 220.07399 51200.0 220.111877 11158.0 221.1194 49428.0 222.128326 7486.0 224.107407 20464.0 224.1427 7897.0 225.114426 9264.0 226.12178 10394.0 228.100449 9234.0 231.103287 25302.0 232.096313 28620.0 234.090546 103674.0 235.099045 33008.0 236.142838 458370.0 237.103378 6096.0 237.127441 58533.0 238.121475 23714.0 239.131409 37104.0 240.101089 31790.0 242.116745 11016.0 246.128906 9762.0 248.105774 80047.0 249.114151 219040.0 250.122528 72919.0 251.117538 9226.0 252.137344 23598.0 254.153275 401366.0 264.137695 4734869.0 265.133301 12659.0 266.1539 46648.0 268.167053 8364.0 270.147736 9487.0 272.164032 184324.0 278.118835 10518.0 278.153168 271734.0 284.163788 68568.0 361.19101 7578.0 362.209747 22829.0 369.158844 29285.0 379.178253 7383.0 383.175293 12383.0 411.20932 9066.0 426.229248 53177.0 427.239563 58333.0 443.231445 26700.0 451.23703 7604000.0 517.285095 205173.0 535.294373 2608032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116568 PEPMASS=557.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-2-pentanoyl-5-phenylc yclohex-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,36-37H,3-4,15,18-21,23H2,1-2H3 INCHIAUX=URTDJWMAWZTAIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116568 SCANS=14134 55.29158 4534.0 73.962044 3779.0 91.054176 15859.0 145.088196 15910.0 160.060593 7601.0 160.075394 171228.0 172.075119 6664.0 173.083237 129767.0 174.091202 27884.0 182.057388 388060.0 195.06488 7203.0 208.01355 15278.0 211.319138 3704.0 214.29628 3677.0 224.067566 49535.0 238.084427 5713.0 249.075195 164798.0 250.083328 762343.0 262.083466 102054.0 264.098785 300921.0 264.129639 3460.0 276.099304 5911.0 277.118896 73336.0 291.108521 6500.0 292.129913 96315.0 293.138763 23398.0 294.145508 77110.0 306.14563 501929.0 325.124969 6167.0 347.171997 6123.0 398.858124 4808.0 407.176819 3835.0 409.151276 781203.0 437.1828 123116.0 451.194427 3972.0 465.218933 6821.0 466.221832 2172621.0 542.763 4373.0 557.276794 6583728.0 563.40979 3954.0 580.012817 4348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116569 PEPMASS=533.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-2-pentanoyl-5-phenylc yclohex-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,36-37H,3-4,15,18-21,23H2,1-2H3 INCHIAUX=URTDJWMAWZTAIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116569 SCANS=14135 82.419632 3453.0 82.424973 4113.0 90.933327 22679.0 94.029716 4266.0 96.605988 3227.0 99.081581 72046.0 108.045326 19528.0 117.070793 5222.0 124.076912 25919.0 125.060791 5463.0 130.041672 5923.0 141.092239 128695.0 144.045807 18649.0 145.053146 13618.0 145.066116 20348.0 150.056458 6115.0 158.061203 286182.0 159.069183 5102.0 161.047821 3455.0 168.081436 5255.0 169.065903 15607.0 170.060837 15861.0 171.069 128939.0 171.084503 6956.0 173.04834 13302.0 178.087143 15918.0 179.095261 49586.0 184.076828 33716.0 186.092545 475815.0 188.035233 7006.0 191.061249 3938.0 192.102859 55588.0 192.92926 3995.0 202.087799 4969.0 211.085129 5940.0 212.072052 5380.0 214.099472 14531.0 226.087402 535266.0 230.083435 4771.0 248.11084 3589.0 253.123337 20479.0 255.138641 7742.0 262.126862 4440.0 266.154907 4967.0 266.98764 4365.0 268.134338 115004.0 270.150055 2382634.0 277.136475 6297.0 282.149902 78870.0 284.165009 24800.0 290.984375 4080.0 296.166138 7484.0 315.147797 20708.0 328.13562 5758.0 328.905029 5333.0 340.983612 4191.0 357.161926 6792.0 358.168976 18757.0 385.096741 3830.0 441.217926 33158.0 442.226074 2345511.0 449.221893 37131.0 512.979431 5649.0 532.984131 40641.0 533.280884 962481.0 614.466187 3474.0 652.179932 3654.0 754.386292 3579.0 875.432312 3886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116570 PEPMASS=579.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-({2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}amino)-2-pentanoyl-5-phenylc yclohex-2-en-1-one CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)CC(c2ccccc2)CC1=O INCHI=InChI=1S/C35H38N2O3/c1-3-4-15-33(38)35-32(20-27(21-34(35)39)26-13-9-6-10-14-26)36-19-18-29-24(2)37-31-17-16-28(22-30(29)31)40-23-25-11-7-5-8-12-25/h5-14,16-17,22,27,36-37H,3-4,15,18-21,23H2,1-2H3 INCHIAUX=URTDJWMAWZTAIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116570 SCANS=14136 52.110401 2558.0 57.034271 4182.0 62.932949 2817.0 82.419189 3199.0 88.000679 2694.0 92.402962 3759.0 99.081612 13031.0 102.956802 16002.0 112.985924 4381.0 141.091568 21034.0 158.060974 35154.0 171.068817 16629.0 179.094177 3934.0 184.076721 4003.0 186.092422 63093.0 192.103088 5906.0 212.411545 2993.0 226.087219 55354.0 238.930664 4420.0 268.133301 4940.0 270.149689 255546.0 282.14975 4259.0 302.58725 3166.0 306.917694 3510.0 442.225586 272039.0 469.706543 2833.0 533.280518 198506.0 552.974792 3054.0 578.982727 5463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116571 PEPMASS=292.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxy-10,10,10a-trimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]i soquinolin-8-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1(C)N(CC2)C(=O)OC1(C)C INCHI=InChI=1S/C16H21NO4/c1-15(2)16(3)11-9-13(20-5)12(19-4)8-10(11)6-7-17(16)14(18)21-15/h8-9H,6-7H2,1-5H3 INCHIAUX=RQFJXENCZAEXQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116571 SCANS=14137 55.150009 2809.0 57.070339 55245.0 58.420959 2481.0 61.19672 2865.0 70.124031 2637.0 74.024094 3018.0 84.959969 6749.0 85.06501 14361.0 88.039581 20153.0 91.054367 2960.0 93.070282 4127.0 105.070229 12710.0 106.993912 2963.0 117.069557 3572.0 121.064903 6261.0 129.070129 6766.0 131.08606 6233.0 133.064926 11652.0 135.081131 3400.0 141.069885 12318.0 142.078354 4263.0 143.085861 15447.0 145.064911 15887.0 145.101669 4409.0 147.080872 6037.0 150.067474 52807.0 151.075302 86796.0 155.08551 3411.0 156.093536 17348.0 157.065598 4342.0 157.10144 13205.0 158.072388 25589.0 158.109329 5014.0 159.044357 4514.0 159.080246 24817.0 160.075516 5933.0 160.08934 4581.0 161.083267 3529.0 161.096527 16279.0 162.067566 5110.0 165.090912 163281.0 169.064438 48594.0 171.080414 24904.0 171.117676 3930.0 172.088074 43015.0 173.060318 4756.0 173.095963 55613.0 174.067764 62211.0 174.104141 30879.0 175.075775 21889.0 176.083893 4692.0 177.076691 3942.0 177.091339 25024.0 183.080887 5058.0 184.088516 44815.0 184.112503 4445.0 185.096008 118571.0 185.118881 3848.0 186.104462 43358.0 187.075546 67468.0 187.111618 18085.0 188.08313 54406.0 188.119797 26412.0 189.09079 128393.0 190.083664 11732.0 190.101822 25668.0 191.107986 20008.0 192.100891 29098.0 198.104279 4864.0 199.111588 12932.0 200.119675 125116.0 201.091034 207927.0 202.098755 151681.0 203.106598 83655.0 204.114929 111800.0 205.122696 27804.0 206.04599 4160.0 206.117065 4280.0 207.089325 6520.0 208.096466 49788.0 216.114456 664858.0 218.116837 25336.0 219.138199 31826.0 221.068115 6188.0 231.137909 215335.0 232.133118 34619.0 233.141083 26553.0 236.090668 22663.0 246.149048 14895.0 248.164307 101659.0 249.149078 5314.0 274.14389 18128.0 292.153961 1384839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116572 PEPMASS=314.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxy-10,10,10a-trimethyl-5,6,7,10a-tetrahydro-1,3-oxazolidino[4,3-a]i soquinolin-8-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1(C)N(CC2)C(=O)OC1(C)C INCHI=InChI=1S/C16H21NO4/c1-15(2)16(3)11-9-13(20-5)12(19-4)8-10(11)6-7-17(16)14(18)21-15/h8-9H,6-7H2,1-5H3 INCHIAUX=RQFJXENCZAEXQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116572 SCANS=14138 61.694881 2083.0 64.74041 2265.0 73.813164 2091.0 79.606216 2459.0 81.610023 2519.0 84.959808 23984.0 86.860329 2486.0 102.970039 2721.0 126.408058 2478.0 139.360291 2470.0 157.960037 2519.0 203.710403 2521.0 267.928528 3746.0 314.135864 1159801.0 332.146423 43831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116573 PEPMASS=377.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2,5-dimethylphenyl)piperazinyl]methyl}-6-ethylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(c4cc(C)ccc4C)CC3)c2c1 INCHI=InChI=1S/C24H28N2O2/c1-4-19-7-8-23-21(14-19)20(15-24(27)28-23)16-25-9-11-26(12-10-25)22-13-17(2)5-6-18(22)3/h5-8,13-15H,4,9-12,16H2,1-3H3 INCHIAUX=RMIBWXDHMWFOQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116573 SCANS=14139 56.049919 12341.0 58.932442 2861.0 66.745697 3237.0 70.065536 24176.0 83.060478 5540.0 91.054413 26735.0 103.054619 4377.0 105.069618 26258.0 107.085678 3543.0 109.290154 3137.0 113.236061 2964.0 115.054039 5809.0 116.061996 4967.0 117.069946 26955.0 118.064774 13654.0 119.085533 15937.0 120.080711 6885.0 129.069351 11258.0 131.072861 20359.0 131.085403 33616.0 132.080612 68822.0 133.064423 17901.0 133.076797 5604.0 133.088425 146223.0 133.098953 5072.0 134.096298 60544.0 135.104141 28568.0 136.217804 4549.0 141.070099 5214.0 144.056046 3603.0 144.080246 21009.0 145.076462 9319.0 145.088516 34277.0 146.096161 58981.0 147.103668 5333.0 147.644806 3925.0 148.111908 2829228.0 148.580673 3509.0 158.096237 48888.0 159.080261 222183.0 159.103882 9315.0 160.051971 6292.0 160.11203 64561.0 161.05954 26680.0 161.095734 10697.0 162.12767 11609.0 172.111801 4384.0 173.107422 20221.0 174.12854 4371.0 175.075226 52004.0 187.075089 5108.0 187.122726 91790.0 188.130478 308460.0 189.090927 14439.0 189.13826 19427.0 190.146423 64536.0 191.153671 3980.0 201.137848 16501.0 202.121658 17088.0 203.153671 3349.0 230.11763 24451.0 244.132858 6412.0 377.221558 1952204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116574 PEPMASS=399.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2,5-dimethylphenyl)piperazinyl]methyl}-6-ethylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(c4cc(C)ccc4C)CC3)c2c1 INCHI=InChI=1S/C24H28N2O2/c1-4-19-7-8-23-21(14-19)20(15-24(27)28-23)16-25-9-11-26(12-10-25)22-13-17(2)5-6-18(22)3/h5-8,13-15H,4,9-12,16H2,1-3H3 INCHIAUX=RMIBWXDHMWFOQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116574 SCANS=14140 55.75742 2395.0 64.977463 3027.0 82.115433 2332.0 82.405243 2846.0 92.384979 2757.0 116.731018 2539.0 120.051003 2554.0 136.221161 2797.0 191.692551 2541.0 209.059586 10186.0 219.689209 2321.0 228.024658 2780.0 262.919861 2101.0 399.2034 132022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116575 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4-Dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ INCHIAUX=FGPJTMCJNPRZGF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116575 SCANS=14141 52.634811 2599.0 53.74493 2130.0 54.786499 2047.0 61.710098 2623.0 74.299561 2441.0 93.034401 11343.0 101.604973 2135.0 102.95697 29831.0 104.296387 2382.0 106.531891 2604.0 111.111572 3038.0 119.050377 1680914.0 153.785843 2790.0 157.979202 3125.0 181.895187 2638.0 195.081543 31144.0 211.864319 2734.0 238.869186 3567.0 239.071533 413966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116576 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4-Dihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ INCHIAUX=FGPJTMCJNPRZGF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116576 SCANS=14142 53.002659 5132.0 55.018269 66819.0 56.96508 8350.0 65.038971 1050184.0 67.055092 3938.0 68.997581 9533.0 69.034027 7701.0 71.013206 7389.0 71.95224 4394.0 78.588943 4532.0 80.026047 31159.0 83.013092 5899.0 84.959862 501670.0 91.054329 729948.0 93.033546 627235.0 95.049171 784448.0 98.036186 123205.0 102.970078 59780.0 103.053917 15170.0 105.033287 19533.0 107.049179 106296.0 108.02066 8526.0 109.028008 7512.0 111.044029 301273.0 119.049179 2139202.0 120.685097 16593.0 121.028381 16091647.0 121.373306 16185.0 123.043877 245054.0 125.986153 9766.0 129.033371 32940.0 134.059204 5929.0 134.978195 8515.0 139.026718 8178.0 139.038986 213324.0 147.043976 4125191.0 152.061661 150365.0 153.070328 35334.0 153.979599 4482.0 162.973557 100825.0 165.069763 120991.0 166.077423 56385.0 167.085327 348150.0 169.064621 9117.0 170.072601 9745.0 171.080536 7013.0 176.061996 55646.0 177.069763 298347.0 178.078079 8582.0 180.98407 215465.0 181.047974 7983.0 181.06485 103593.0 183.0811 6249.0 185.0952 5816.0 194.071838 55792.0 195.080338 1489820.0 197.059174 49257.0 198.06752 92626.0 198.995621 13774.0 199.075134 28128.0 204.000229 26549.0 205.063354 15590.0 209.059647 6668.0 213.090363 55929.0 223.075104 633060.0 225.054382 21221.0 226.062164 1019795.0 240.077209 7790.0 240.119324 7050.0 241.085632 10885239.0 242.055939 6327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116577 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4-Dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-12-8-5-11(6-9-12)7-10-15(18)13-3-1-2-4-14(13)17/h1-10,16-17H/b10-7+ INCHIAUX=FGPJTMCJNPRZGF-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116577 SCANS=14143 68.441521 2083.0 82.404579 3063.0 93.034416 4904.0 102.956551 26395.0 104.290329 3024.0 106.589691 2214.0 112.985031 2742.0 119.050247 924646.0 144.715637 2298.0 146.621643 2545.0 195.081924 22993.0 206.544205 2292.0 220.645844 2395.0 227.82608 2697.0 238.869827 4696.0 239.071381 250352.0 252.583405 2416.0 326.026428 2786.0 343.92572 2487.0 457.098572 2521.0 470.396606 2185.0 504.235962 2696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116578 PEPMASS=342.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-6-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3ncn(C)c3c2)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-6-5-12(9-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=LKSJDCKSSYHRME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116578 SCANS=14144 68.997482 4785.0 73.945801 4530.0 79.054527 7381.0 80.049507 5935.0 81.0336 7546.0 81.070236 3756.0 91.208939 3249.0 92.047127 3125.0 104.272301 4617.0 105.033012 4020.0 107.049294 3370.0 108.044342 20780.0 109.064667 5029.0 120.068298 13790.0 121.02861 4334.0 121.075546 7264.0 122.036087 6141.0 124.052269 13088.0 131.061096 6354.0 132.055679 7717.0 133.02829 14985.0 133.039566 5440.0 133.076218 3412.0 134.036331 15332.0 135.0439 307807.0 136.193405 3786.0 137.02301 50653.0 139.075073 23055.0 146.071167 230337.0 147.078979 2582991.0 148.064438 6967.0 148.086823 124103.0 149.023407 14523.0 149.07077 298665.0 151.038284 25043.0 152.0466 19130.0 154.062546 15455.0 155.033966 5747.0 158.071075 4690.0 163.038818 42205.0 165.017975 69600.0 172.087601 5788.0 174.066147 198682.0 179.033966 18334.0 181.048828 33978.0 182.178314 3096.0 195.064911 135675.0 200.081375 24361.0 213.089355 52992.0 222.102127 8068.0 224.118866 5132.0 226.096725 24812.0 233.645477 3308.0 236.0793 4816.0 238.097809 25603.0 241.084427 5618.0 242.092804 7787.0 250.096939 52608.0 252.112579 70650.0 253.120438 37294.0 254.091187 19866.0 255.100586 24749.0 256.10788 28686.0 262.096527 6307.0 266.092529 32313.0 267.100006 4812.0 268.106964 49924.0 278.09436 4947.0 280.107452 356951.0 281.114777 85315.0 282.086609 18794.0 283.09433 65025.0 284.102417 332866.0 292.072479 12651.0 294.087341 21202.0 296.102295 838821.0 298.081421 216697.0 298.118378 222658.0 299.08963 5037.0 308.102234 861758.0 309.108765 18289.0 310.081665 225622.0 310.117188 16809.0 312.097076 1693001.0 313.105072 14890.0 324.09787 7788.0 326.112823 996434.0 327.120636 16037.0 342.144135 4845096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116579 PEPMASS=340.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-6-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3ncn(C)c3c2)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-6-5-12(9-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=LKSJDCKSSYHRME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116579 SCANS=14145 55.253471 2189.0 65.002983 16062.0 67.018478 4280.0 80.164642 2284.0 81.034477 19899.0 92.369873 2635.0 93.0345 11459.0 105.765732 2337.0 108.021057 2688.0 109.029587 28948.0 110.000542 2728.0 120.009087 24962.0 120.993057 17831.0 122.00058 3512.0 123.008278 4274.0 125.024353 3730.0 135.032883 21487.0 137.024384 105175.0 146.072723 5429.0 153.019196 33923.0 155.035233 17748.0 163.999466 17889.0 172.051926 4507.0 185.852966 2292.0 187.542465 2600.0 194.071671 4315.0 222.066833 2985.0 238.062256 15095.0 245.198715 2358.0 264.080231 2731.0 266.056824 73572.0 280.073669 3348.0 281.080017 3881.0 282.088287 14578.0 292.072815 26352.0 294.052307 17189.0 295.031494 2221.0 295.059784 126479.0 309.075897 24849.0 310.083405 150231.0 324.09964 16392.0 325.106873 66543.0 340.130188 446254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116580 PEPMASS=386.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-6-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3ncn(C)c3c2)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-6-5-12(9-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=LKSJDCKSSYHRME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116580 SCANS=14146 53.92403 2492.0 74.653839 2135.0 82.394363 2278.0 87.47686 2407.0 92.373039 2404.0 118.993736 2546.0 120.993759 2886.0 126.986282 2756.0 136.211639 2786.0 137.024643 20816.0 146.944763 2580.0 147.49382 2555.0 153.019104 4345.0 163.998566 2956.0 169.316818 2312.0 177.733765 2305.0 210.014984 3524.0 210.033661 3127.0 229.25647 2764.0 266.05661 5492.0 292.070984 2430.0 295.060028 27245.0 296.104736 2992.0 303.236084 3349.0 304.986603 2670.0 309.075134 5360.0 310.083862 58527.0 324.09903 10629.0 325.108521 4516.0 340.130341 150295.0 340.177277 5246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116581 PEPMASS=364.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1-methylbenzimidazol-6-yl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3ncn(C)c3c2)cc(OC)c1OC INCHI=InChI=1S/C18H19N3O4/c1-21-10-19-13-6-5-12(9-14(13)21)20-18(22)11-7-15(23-2)17(25-4)16(8-11)24-3/h5-10H,1-4H3,(H,20,22) INCHIAUX=LKSJDCKSSYHRME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116581 SCANS=14147 50.238331 2029.0 51.471981 2073.0 54.403179 2252.0 54.830589 2393.0 62.161171 2482.0 65.472328 2608.0 67.032402 2075.0 71.367027 2145.0 77.712784 2384.0 80.22493 2175.0 82.395393 2606.0 92.377136 2699.0 95.914207 2257.0 104.281143 2597.0 109.778793 2099.0 136.203445 2826.0 213.456924 2677.0 364.125854 215688.0 382.135284 4881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116582 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116582 SCANS=14148 58.51152 2717.0 70.5 2684.0 73.707848 2841.0 73.965149 2635.0 75.065903 3348.0 75.512787 2815.0 75.627853 2781.0 91.055008 4348.0 93.03447 1692756.0 102.956619 19145.0 109.028961 5727.0 117.034599 261960.0 118.040382 3085.0 118.956787 8420.0 119.050163 8004416.0 119.138977 12260.0 121.029343 68354.0 133.029419 288807.0 136.23082 3649.0 145.029449 72493.0 161.023117 5047.0 193.066483 6888.0 195.082016 48384.0 195.138855 13310.0 209.483765 5258.0 212.649353 3831.0 221.06076 18515.0 238.83638 3818.0 239.071503 2606344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116583 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116583 SCANS=14149 54.404701 45578.0 59.043049 40070.0 60.18428 45513.0 65.039513 49339.0 82.394707 42749.0 86.044121 49769.0 91.055161 101274.0 93.034576 35439144.0 105.034142 97250.0 107.37394 48225.0 117.034683 5171927.0 119.050247 150645184.0 121.029343 1175002.0 133.029465 5946919.0 139.518219 51087.0 145.029404 1696650.0 161.023651 60942.0 185.390823 39778.0 193.065933 100512.0 195.063568 75095.0 195.081589 1196897.0 197.059296 50300.0 209.05899 64668.0 221.060669 70785.0 239.071487 48185772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116584 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116584 SCANS=14150 54.799149 2503.0 55.01836 11850.0 65.038979 135996.0 83.284897 2548.0 91.054367 10889.0 93.033569 40674.0 98.036324 23546.0 103.054153 13771.0 108.019897 3390.0 111.043907 13649.0 121.028358 3695537.0 122.590439 2732.0 123.929703 2450.0 147.043854 10272.0 152.060638 2940.0 152.697479 2909.0 153.069763 18052.0 155.604599 4287.0 158.000595 3353.0 167.084579 5850.0 171.078613 5046.0 181.064545 11859.0 195.079987 10347.0 199.075455 62697.0 223.075058 192897.0 226.06218 3994.0 241.085464 148880.0 249.711639 2421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116585 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116585 SCANS=14151 52.334648 2912.0 55.018391 16197.0 63.59388 3067.0 65.035103 6473.0 65.038979 189214.0 67.05481 3575.0 72.42173 2899.0 73.946541 3659.0 77.171799 3408.0 81.971031 3007.0 84.959892 175083.0 89.778099 2958.0 91.054443 6292.0 93.03344 68705.0 98.036247 24914.0 102.970222 19942.0 103.054131 30860.0 111.044411 21026.0 119.049454 5527.0 120.68528 12147.0 121.028427 9248783.0 121.373322 12130.0 131.049362 13254.0 136.203415 3449.0 137.02356 25018.0 139.040085 3801.0 139.309967 3500.0 147.043564 32646.0 152.061829 4828.0 153.070068 55665.0 157.064758 5370.0 162.974106 30453.0 167.085129 14896.0 171.079636 11175.0 180.984238 86918.0 181.064804 40360.0 195.080917 22715.0 198.99527 5696.0 199.075363 213310.0 204.000488 13082.0 209.071533 12992.0 223.075211 479777.0 226.062515 17423.0 241.085754 345517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116586 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116586 SCANS=14152 53.039162 2923.0 56.965191 24606.0 57.070549 3254.0 71.388573 2730.0 84.960327 3012.0 94.04142 3777.0 95.125267 2372.0 111.010422 2948.0 120.015503 6395.0 121.028374 3955.0 131.522232 3571.0 140.960129 3502.0 141.069916 4000.0 152.061996 176362.0 153.069519 11686.0 155.04924 3096.0 158.970367 29332.0 165.069809 150823.0 165.085556 6588.0 166.077698 64586.0 167.085526 210161.0 169.064575 13171.0 174.98494 23191.0 176.061874 23211.0 176.980591 511056.0 177.069809 51767.0 178.077789 62821.0 178.984177 3248.0 181.064163 17191.0 181.98584 23020.0 194.072342 34258.0 194.991165 104900.0 195.080429 242605.0 199.996506 303137.0 205.06459 6474.0 209.011597 3909.0 218.007584 3628.0 221.059189 6223.0 222.063385 31993.0 223.075272 3985618.0 224.079132 6493.0 225.042816 32192.0 227.021698 10851.0 238.78772 3095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116587 PEPMASS=223.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116587 SCANS=14153 55.01828 4836.0 56.965248 49199.0 69.195312 2794.0 73.964409 2607.0 85.050941 2700.0 87.896156 2881.0 91.504997 2945.0 92.986328 3501.0 94.041283 16193.0 97.990997 4836.0 103.054108 4846.0 106.51931 2844.0 110.213364 2539.0 111.009659 11893.0 111.511139 6634.0 116.00164 3077.0 120.014977 27367.0 120.516563 17238.0 121.027733 4088.0 122.517479 16330.0 123.019043 12452.0 130.06456 3500.0 131.048935 3161.0 131.522842 17622.0 132.024353 14180.0 134.527328 4608.0 141.07074 3210.0 149.232346 2951.0 152.061935 179776.0 153.069839 14429.0 165.069763 178590.0 166.077423 75272.0 167.085373 235912.0 169.064621 14296.0 169.539597 3168.0 170.040649 4738.0 176.06218 20656.0 176.980865 21541.0 177.069946 59747.0 178.077698 65541.0 178.542709 3529.0 181.064606 20116.0 194.072311 37478.0 194.99147 3948.0 195.080307 265652.0 199.996735 10850.0 205.065002 4435.0 208.473846 3274.0 221.012482 4715.0 221.057343 3840.0 222.017929 10532.0 222.063049 100133.0 222.217499 3218.0 223.07515 4638563.0 223.939667 4491.0 224.078094 43904.0 225.042923 16784.0 225.081329 6206.0 227.022293 4428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116588 PEPMASS=479.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116588 SCANS=14154 64.225121 2241.0 91.609253 2316.0 92.99575 2635.0 93.034531 17022.0 96.660133 2455.0 112.985382 3700.0 115.499283 2212.0 117.929169 2362.0 119.050209 91510.0 123.904266 2315.0 126.277893 2539.0 133.030228 2933.0 156.23172 2300.0 161.256912 2716.0 189.714355 2620.0 211.519714 3665.0 239.071075 62725.0 398.585541 2861.0 478.980621 3471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116589 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116589 SCANS=14155 51.77 2108.0 73.953423 2615.0 93.0345 161903.0 102.956963 25361.0 117.034492 17227.0 119.050346 661704.0 121.029556 9618.0 133.029465 22554.0 145.029968 7972.0 153.055206 2957.0 154.063797 5363.0 154.443893 2355.0 167.143738 2258.0 195.08194 3826.0 195.138855 22132.0 239.071472 215315.0 295.916382 2580.0 307.477936 2410.0 329.893463 2289.0 396.711182 2217.0 496.950043 2415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116590 PEPMASS=479.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2'-Dihydroxychalcone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccccc1O INCHI=InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H/b10-9+ INCHIAUX=KSHCTKZLHCSARH-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116590 SCANS=14156 53.509251 2347.0 62.426151 2583.0 63.037521 2401.0 66.055389 2690.0 79.462486 2977.0 92.369904 3119.0 98.053413 2409.0 114.863167 2483.0 118.643028 2343.0 119.050102 3796.0 174.479401 2414.0 207.774963 4335.0 207.798233 10016.0 239.071487 4001.0 243.777618 2782.0 252.864532 2463.0 268.789642 2351.0 295.339386 3154.0 303.419769 4349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116591 PEPMASS=397.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(5-chloro-2-methylphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(c4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H25ClN2O2/c1-15-10-17(3)23-18(12-22(27)28-21(23)11-15)14-25-6-8-26(9-7-25)20-13-19(24)5-4-16(20)2/h4-5,10-13H,6-9,14H2,1-3H3 INCHIAUX=HEWAZVWULPENQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116591 SCANS=14157 55.017979 3453.0 55.79549 3018.0 56.049938 25678.0 57.057739 3665.0 58.065479 3868.0 68.049751 5235.0 70.029037 4226.0 70.061371 4200.0 70.065491 122984.0 83.060532 4989.0 83.945061 2947.0 91.054382 78389.0 97.076027 3783.0 105.06987 54039.0 115.053902 16369.0 116.061836 38329.0 117.05719 74927.0 117.069641 26003.0 118.064911 43004.0 118.656914 3109.0 119.085472 37975.0 121.064774 5836.0 125.015091 5756.0 127.92588 3005.0 128.06189 42689.0 129.069748 35646.0 130.065155 20229.0 130.077484 39118.0 131.073227 18707.0 131.085281 135175.0 132.080811 29123.0 133.065033 3473.0 133.088409 67339.0 133.100983 53627.0 135.079865 11385.0 136.210297 4125.0 140.025833 5117.0 141.069763 4510.0 142.077576 6012.0 143.085312 48502.0 144.056229 6918.0 144.080475 54845.0 145.065475 3769.0 145.088211 77945.0 145.101059 27434.0 146.072388 48444.0 147.080093 36394.0 151.018265 4300.0 151.031509 3554.0 152.02597 67717.0 153.034241 6517.0 154.042145 32630.0 155.049362 14705.0 159.080353 460571.0 160.111908 5490.0 161.095917 240597.0 164.025787 22159.0 165.020721 4473.0 165.034882 4772.0 166.041748 50405.0 167.049606 4088.0 168.057343 2257541.0 173.095276 5819.0 174.06723 51101.0 174.09082 3559.0 175.075211 252692.0 178.041687 62108.0 179.049683 18222.0 180.057281 127492.0 182.073151 6328.0 183.775497 3113.0 187.075134 71432.0 188.107239 12546.0 189.090744 74161.0 192.0569 6584.0 193.052322 28202.0 194.074432 4580.0 195.068161 12634.0 202.122177 14219.0 207.068192 67422.0 208.075958 353758.0 209.065765 4402.0 209.084061 53181.0 210.091751 75110.0 211.099503 14893.0 221.083267 17900.0 222.092056 3750.0 223.099426 85091.0 230.117355 22737.0 237.078278 4058.0 256.133301 3984.0 369.172546 3506.0 397.167114 2120646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116592 PEPMASS=419.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(5-chloro-2-methylphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(c4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H25ClN2O2/c1-15-10-17(3)23-18(12-22(27)28-21(23)11-15)14-25-6-8-26(9-7-25)20-13-19(24)5-4-16(20)2/h4-5,10-13H,6-9,14H2,1-3H3 INCHIAUX=HEWAZVWULPENQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116592 SCANS=14158 51.538929 2246.0 53.838711 2556.0 55.466331 2268.0 66.744904 2190.0 70.490723 2045.0 74.812332 2115.0 82.404488 3220.0 104.290169 3170.0 105.84388 2464.0 159.956299 2236.0 177.018616 3056.0 274.411041 2316.0 317.962097 3117.0 327.600708 2310.0 356.424011 2865.0 419.148956 302381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116593 PEPMASS=450.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208348 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6OC(C)=O INCHI=InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15?,16+,17?,18?,19+,20?,21+,22-,23?,24+,25?/m1/s1 INCHIAUX=ZEBMMHUDQRRILP-CXWDEVGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116593 SCANS=14159 51.153839 5588.0 55.01825 52794.0 55.054771 41917.0 56.049961 838015.0 57.07029 7328.0 58.06559 5475395.0 58.181042 5799.0 59.049561 99729.0 60.081268 13747.0 61.02879 86689.0 65.03904 46156.0 67.054588 359958.0 68.049812 27827.0 69.033943 8967.0 69.070328 38528.0 70.065437 136033.0 70.729309 5967.0 71.013077 40384.0 71.044983 8594.0 71.049461 384097.0 72.081123 1629222.0 73.065224 12705.0 74.060158 7745.0 75.044312 37191.0 77.038803 9519.0 79.054466 644932.0 80.049667 108381.0 81.033852 31360.0 81.070061 239182.0 81.075188 13443.0 82.065361 101766.0 83.049423 35504.0 84.080963 614205.0 85.028557 341157.0 85.065018 113979.0 85.088692 7217.0 86.096603 37424.0 88.075706 57257.0 91.054321 1022586.0 92.383049 6311.0 93.033607 24501.0 93.057503 30331.0 93.069946 532655.0 94.041481 7057.0 94.065117 77435.0 95.049133 134988.0 95.073532 8212.0 95.085617 69763.0 96.080849 109185.0 97.065002 90745.0 97.088303 6209.0 98.096428 2094385.0 101.059708 8734.0 102.091293 374790.0 103.039078 95967.0 103.054123 232055.0 103.061653 12268.0 105.033798 7858.0 105.069817 803721.0 106.06517 8391.0 107.049049 394337.0 107.072884 9846.0 107.08551 201680.0 108.063492 41834.0 108.080704 2058992.0 109.064682 280168.0 109.088501 37781.0 110.09626 173814.0 111.044113 34003.0 111.080521 37764.0 112.075523 14083.0 112.112297 8197.0 113.059433 25743.0 115.054176 146843.0 115.062599 10908.0 116.062073 42279.0 116.106956 12898.0 117.06974 576556.0 119.049103 154553.0 119.085419 252029.0 120.080513 15541.0 121.064774 195783.0 121.088654 66936.0 121.101044 14921.0 122.096313 576320.0 123.044197 25411.0 123.080467 115959.0 123.104057 30371.0 124.112 590912.0 125.059448 48800.0 126.091454 10061.0 128.061905 251056.0 128.106842 264443.0 129.069717 739638.0 130.077835 44116.0 131.049713 29780.0 131.085449 872187.0 132.082077 8770.0 132.093521 31203.0 133.064621 136876.0 133.089905 7208.0 133.101028 173363.0 134.096222 81231.0 135.080353 286687.0 135.104324 26242.0 136.112091 61016.0 137.059555 295490.0 137.071487 13719.0 137.095779 74369.0 138.091431 14776.0 139.07547 8188.0 140.106827 86837.0 141.069717 568402.0 141.115082 32768.0 142.077606 115719.0 142.123032 26846.0 143.085403 894223.0 144.081467 10048.0 144.093491 47535.0 145.064896 103526.0 145.087967 12494.0 145.101074 395269.0 146.096725 37794.0 147.080292 102528.0 147.104126 26295.0 147.116989 40386.0 148.111923 92471.0 149.059692 26659.0 149.095825 44645.0 149.120285 10187.0 151.075089 110229.0 151.111633 8410.0 152.062531 15277.0 152.106842 230541.0 153.055511 12523.0 153.069489 141490.0 154.077316 118591.0 154.122482 833759.0 155.085342 772833.0 156.092987 66468.0 156.138184 58131.0 157.064941 89882.0 157.100998 461725.0 158.072327 9543.0 158.096375 36593.0 159.080536 130633.0 159.10347 11029.0 159.116684 134805.0 160.111862 94123.0 161.059372 7500.0 161.096069 107907.0 161.119934 35710.0 161.133423 7060.0 162.127502 45587.0 163.075562 37583.0 163.111465 102171.0 164.106842 10693.0 165.069733 230967.0 165.088303 9125.0 165.090942 8562.0 165.11467 14138.0 166.077744 137876.0 166.123978 10013.0 167.069397 16497.0 167.085373 503920.0 168.092941 117487.0 169.065292 39867.0 169.100952 625528.0 170.108994 10633.0 171.080521 122119.0 171.116592 307069.0 172.111389 55137.0 173.095947 117918.0 173.118698 12933.0 173.132584 30515.0 174.127518 110069.0 175.111908 66249.0 175.135452 33258.0 176.142822 91101.0 177.091003 8761.0 177.128036 8107.0 178.077484 148391.0 178.122711 11140.0 179.08522 442974.0 179.103394 15076.0 180.093155 114295.0 180.137939 25459.0 181.064087 29690.0 181.100845 553750.0 182.073944 10221.0 182.108902 66448.0 183.080338 115477.0 183.116638 484555.0 184.08754 27437.0 184.112244 26759.0 185.096115 172558.0 185.133377 53993.0 186.127701 91946.0 187.074936 10768.0 187.111893 87193.0 187.135406 48160.0 188.142944 153334.0 189.070877 7836.0 189.128357 13431.0 189.151352 57009.0 190.077362 42436.0 190.121704 14011.0 190.158569 29614.0 190.444046 6708.0 191.085251 246042.0 191.104874 11791.0 192.093307 207199.0 192.137833 71942.0 193.101074 336145.0 193.12056 13459.0 193.14502 6979.0 194.108902 75893.0 195.083038 55191.0 195.116806 306936.0 196.088791 28414.0 197.09758 131803.0 197.132355 415634.0 198.104111 13543.0 198.127029 24661.0 199.111725 134066.0 199.147507 12243.0 200.142441 54913.0 201.091385 30646.0 201.127579 56953.0 201.151779 43543.0 202.077026 63320.0 202.12381 8920.0 202.158768 81844.0 203.085709 213440.0 203.106628 45145.0 203.142746 10233.0 204.092865 149767.0 205.100983 335406.0 206.108963 113052.0 206.130295 8918.0 206.154419 36015.0 207.080521 27126.0 207.116562 422773.0 208.124527 15886.0 209.097549 72909.0 209.132141 213121.0 210.104324 30168.0 210.126907 11920.0 211.111572 134286.0 211.147797 39519.0 212.142456 24477.0 213.092178 8270.0 213.127609 74716.0 213.149811 15755.0 214.158203 69998.0 215.085617 92855.0 215.106781 24179.0 215.143051 59291.0 215.167526 55296.0 216.092865 73227.0 216.137344 11662.0 216.175247 9805.0 217.100861 208267.0 217.121475 17437.0 218.108856 183527.0 218.15303 10206.0 219.116791 259029.0 219.136612 10578.0 219.158554 8307.0 220.124283 55663.0 220.168945 119464.0 221.095032 36797.0 221.132477 223933.0 221.177368 12872.0 222.103561 13768.0 223.111771 105895.0 223.148407 121988.0 224.119263 22526.0 224.143387 11419.0 225.12735 271560.0 225.164047 12694.0 226.159439 11492.0 227.143036 38634.0 229.100967 35951.0 229.124527 13636.0 229.15834 40170.0 230.108566 121868.0 231.116638 66384.0 231.139252 14667.0 232.12439 77207.0 232.168533 14480.0 233.094284 7902.0 233.103363 8837.0 233.132126 284646.0 234.104584 9568.0 234.140167 46398.0 235.112076 51950.0 235.147888 230631.0 235.17337 12541.0 236.120224 10142.0 237.127106 78231.0 237.163162 36737.0 238.158951 10253.0 239.143509 111996.0 241.122772 32388.0 241.158234 13493.0 242.154526 8593.0 243.116058 9107.0 243.138168 102023.0 245.13176 187615.0 245.156403 7842.0 246.182785 50575.0 247.147293 177912.0 247.192688 14292.0 249.127563 40526.0 250.158554 13129.0 251.14241 145318.0 251.167694 10739.0 252.176254 9383.0 253.158569 56769.0 255.138016 28918.0 255.172287 7456.0 257.153107 94039.0 261.16391 50477.0 262.160278 15841.0 263.141479 76535.0 264.14801 13245.0 264.175903 14530.0 265.158478 168021.0 267.139709 13096.0 267.174133 68447.0 268.170746 10769.0 269.153229 33620.0 271.168488 37628.0 277.154633 48934.0 278.189392 11136.0 279.173492 82371.0 280.170227 34063.0 280.205658 15483.0 281.152863 34063.0 282.185516 38080.0 283.169128 32734.0 285.147308 9113.0 286.180542 8614.0 288.194489 10981.0 290.18927 66068.0 293.154541 10116.0 293.189575 14269.0 294.185638 31515.0 295.167969 15535.0 296.201202 30221.0 297.185089 46353.0 298.179596 8783.0 299.163483 9807.0 307.169525 6760.0 308.200256 117499.0 311.199371 12067.0 312.19519 78302.0 312.233368 30000.0 314.210052 50988.0 322.215454 102642.0 325.181458 8132.0 326.210175 87908.0 327.194641 11026.0 328.227783 15221.0 339.195282 10007.0 340.189606 17408.0 340.227325 221569.0 342.20639 9342.0 344.217926 63030.0 344.25885 38845.0 350.210266 10092.0 354.204468 35515.0 354.245331 94200.0 358.24057 62309.0 360.212097 9108.0 368.220703 107849.0 372.214386 70767.0 372.258362 219561.0 376.249451 7241.0 382.236542 166613.0 386.232391 108418.0 387.240845 9350.0 390.265076 67380.0 400.247162 519677.0 404.241608 164753.0 405.24881 8298.0 414.262573 248476.0 432.273621 3260833.0 447.81665 29947.0 450.284149 25295094.0 452.773041 38437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116594 PEPMASS=432.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208348 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6OC(C)=O INCHI=InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3/t14-,15?,16+,17?,18?,19+,20?,21+,22-,23?,24+,25?/m1/s1 INCHIAUX=ZEBMMHUDQRRILP-CXWDEVGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116594 SCANS=14160 55.05508 2790.0 56.04995 61660.0 58.06562 319839.0 59.04948 5419.0 61.02903 4492.0 61.370819 3403.0 67.054657 23487.0 68.099838 3381.0 69.07019 4006.0 70.06562 5305.0 71.049553 28603.0 72.081131 134853.0 72.085426 5947.0 79.054527 44493.0 80.049599 5911.0 81.070152 19612.0 82.065163 5515.0 84.081062 43296.0 85.028557 22649.0 85.065063 13240.0 91.054382 78311.0 92.377373 3149.0 93.070053 33535.0 95.049263 5199.0 96.080978 6813.0 97.065033 4421.0 98.096443 141322.0 102.09127 25686.0 103.038963 4214.0 103.054314 7165.0 105.070053 52050.0 107.049072 24896.0 107.085457 12538.0 108.063087 23040.0 108.07251 13716.0 108.080757 129533.0 109.064957 24584.0 110.096367 17611.0 115.054352 6915.0 117.069862 44914.0 119.048943 6800.0 119.085709 16848.0 121.064911 13417.0 121.089287 4841.0 122.096237 45473.0 123.080429 6391.0 124.111954 53124.0 128.061966 17768.0 128.106827 15900.0 129.069656 53515.0 131.049347 4281.0 131.085434 64326.0 133.100861 6271.0 134.096298 4565.0 135.080521 16966.0 135.103348 3347.0 137.05983 14857.0 137.095673 3412.0 140.107681 5725.0 141.069794 41638.0 142.077469 4709.0 143.085632 60455.0 145.065567 3789.0 145.101303 24090.0 147.080551 7473.0 148.111938 7111.0 151.076126 4013.0 152.107071 16307.0 153.069504 6937.0 154.077789 12691.0 154.122528 46974.0 155.085403 53316.0 157.064926 6315.0 157.100922 38017.0 159.08075 5837.0 159.116989 4848.0 160.112946 5513.0 161.096466 3824.0 163.074524 3880.0 163.111496 5125.0 163.644089 2765.0 164.106491 3256.0 165.069885 22518.0 166.077576 7674.0 166.123459 3878.0 167.085571 45740.0 168.093201 13015.0 169.101181 43662.0 171.080185 4414.0 171.116608 24938.0 172.112106 5334.0 173.096375 12458.0 174.128616 5209.0 175.112213 4174.0 178.077759 12936.0 178.122498 7188.0 179.085007 40312.0 180.09346 3408.0 180.138763 4732.0 181.101013 41028.0 183.081268 4756.0 183.117111 25228.0 185.095261 11346.0 185.133133 3708.0 186.127136 4973.0 187.111725 4101.0 188.14267 5958.0 191.08548 19951.0 192.093643 15212.0 192.137955 31790.0 193.101959 26666.0 194.109879 4445.0 195.117218 22948.0 197.096313 4289.0 197.133026 23432.0 198.128464 3533.0 199.111526 6809.0 201.614014 3313.0 202.158356 5686.0 203.084885 13925.0 204.093903 6731.0 205.101166 19446.0 206.108719 4837.0 207.117188 30199.0 209.096497 4017.0 209.132355 11884.0 211.11293 6354.0 212.144592 4940.0 212.739044 3512.0 216.093613 3734.0 217.101547 12884.0 218.108429 12421.0 219.116409 14467.0 221.132446 13495.0 223.111572 6862.0 223.147339 6705.0 224.143539 5428.0 225.126984 14577.0 233.132553 13097.0 235.147568 16965.0 237.126999 4370.0 245.132172 6008.0 247.148148 5619.0 251.140869 4040.0 254.154449 3174.0 257.154358 5422.0 258.245178 3428.0 263.143555 4586.0 265.157074 5131.0 280.171265 4432.0 282.185394 4306.0 294.186188 12440.0 294.490265 3322.0 296.2005 11515.0 297.183014 3880.0 307.413055 3142.0 308.19931 11217.0 312.195923 17813.0 314.210419 6386.0 322.214874 5968.0 326.209137 4603.0 328.18927 4413.0 328.229584 5628.0 340.226288 34154.0 344.22052 44285.0 354.203644 4734.0 358.239807 5017.0 368.223663 5078.0 372.209137 5286.0 372.253662 18504.0 382.238708 7184.0 386.23233 38837.0 390.261444 3652.0 400.248047 65902.0 404.239349 6575.0 414.262817 6859.0 425.138519 3086.0 432.273804 2310765.0 436.310577 2994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116595 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tetrahydroalstonine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-DLLGKBFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116595 SCANS=14161 55.054798 12171.0 56.050011 36595.0 68.049942 14524.0 73.952553 2799.0 79.054512 16141.0 81.07016 27468.0 81.948578 2747.0 82.065376 6571.0 82.397102 3604.0 83.012978 4240.0 84.081001 6756.0 91.054314 17684.0 92.374908 3560.0 93.069893 4512.0 95.049263 5650.0 96.080994 3520.0 103.054092 33876.0 107.048843 5645.0 108.080833 46282.0 109.028503 6989.0 109.064941 12466.0 115.054527 27276.0 117.069832 177348.0 117.211838 3162.0 120.08078 3471.0 124.039322 65528.0 128.049576 5364.0 128.061249 3315.0 129.070251 6831.0 130.065125 43167.0 131.072464 3931.0 132.080887 6099.0 134.096207 7494.0 136.075989 3578.0 143.073181 121902.0 143.085068 9004.0 144.080811 3649486.0 145.064636 18100.0 146.05986 6599.0 149.058044 3273.0 150.091278 6210.0 155.059906 17717.0 155.073074 14067.0 156.080612 64792.0 157.08873 10949.0 158.096497 56101.0 162.091019 5582.0 164.070297 6778.0 167.071335 29590.0 168.080566 29749.0 169.088989 14088.0 170.09642 111889.0 178.086273 153242.0 180.080795 20635.0 181.087936 5586.0 182.096252 84121.0 190.086563 4847.0 193.087311 3507.0 194.096512 17659.0 194.115768 3303.0 196.113083 6976.0 196.532486 3102.0 199.123032 6979.0 206.095566 13791.0 208.075439 4989.0 208.095444 7260.0 208.114578 4196.0 210.091751 6464.0 210.111984 95861.0 217.087479 4501.0 219.103958 5373.0 220.110535 4335.0 222.109802 25332.0 224.107208 16153.0 230.093948 3581.0 232.112381 6466.0 234.091324 6878.0 234.128571 5268.0 248.106201 4624.0 250.122238 7036.0 251.156204 5624.0 252.101456 30342.0 260.104614 5367.0 264.136505 3815.0 278.117645 12450.0 284.128052 7132.0 292.134125 5706.0 298.360687 3569.0 310.142822 4298.0 321.159515 26031.0 336.158325 4461.0 353.185608 2235264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116596 PEPMASS=387.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tetrahydroalstonine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-DLLGKBFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116596 SCANS=14162 54.625641 2227.0 65.002983 2714.0 82.407822 3399.0 82.858803 2141.0 86.071838 2392.0 90.169281 2410.0 92.389107 2572.0 104.29953 2252.0 118.669487 3391.0 151.00351 3799.0 170.882904 2258.0 183.870163 2486.0 194.028336 2578.0 208.479218 12633.0 262.890961 3095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116597 PEPMASS=397.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tetrahydroalstonine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12 INCHI=InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16-,19-/m0/s1 INCHIAUX=GRTOGORTSDXSFK-DLLGKBFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116597 SCANS=14163 52.78178 2049.0 54.36578 2819.0 55.164051 2332.0 55.674839 2331.0 60.24004 2073.0 66.748756 3051.0 118.671387 2307.0 242.477432 2358.0 277.549622 2702.0 278.322449 2279.0 310.649933 2412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116598 PEPMASS=322.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-furylmethylthio)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCSCc2ccco2)c1 INCHI=InChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18) INCHIAUX=YUBKFSPHTAYGBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116598 SCANS=14164 50.919788 2365.0 51.023361 11153.0 53.039001 148114.0 68.026039 2380.0 68.104897 2533.0 71.734482 2542.0 77.911034 2794.0 79.054337 5978.0 81.033623 3040768.0 85.010674 3947.0 85.665604 2890.0 94.041183 3865.0 104.299751 3368.0 107.012901 3265.0 109.064507 16697.0 113.004753 20378.0 122.036011 81913.0 125.059677 17599.0 136.226669 2773.0 137.059128 4522.0 141.036789 4457.0 151.074936 3890.0 155.069794 193424.0 157.997269 2884.0 164.070572 3200.0 165.054245 367720.0 169.030716 5070.0 178.086945 3594.0 179.71843 2753.0 194.081726 12215.0 208.096252 236327.0 240.068085 208290.0 245.08139 4606.0 254.083542 21678.0 317.390228 2730.0 322.109497 17217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116599 PEPMASS=344.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-furylmethylthio)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCSCc2ccco2)c1 INCHI=InChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18) INCHIAUX=YUBKFSPHTAYGBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116599 SCANS=14165 53.489109 2211.0 56.18195 2610.0 58.887009 2429.0 60.9142 2398.0 89.994797 2476.0 92.386574 3509.0 118.671822 3289.0 122.938538 2418.0 144.304398 2260.0 241.234756 3554.0 344.091614 1323524.0 359.215088 3169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116600 PEPMASS=356.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-furylmethylthio)ethyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCSCc2ccco2)c1 INCHI=InChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18) INCHIAUX=YUBKFSPHTAYGBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116600 SCANS=14166 50.698521 2474.0 50.93504 2549.0 57.052471 2669.0 84.990623 9482.0 103.919983 2694.0 104.31916 2997.0 112.986099 2341.0 118.687813 3033.0 151.996384 3281.0 176.92041 2423.0 191.463898 2203.0 220.439133 2223.0 246.407181 2203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116601 PEPMASS=366.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-furylmethylthio)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCSCc2ccco2)c1 INCHI=InChI=1S/C16H19NO4S/c1-19-14-8-12(9-15(10-14)20-2)16(18)17-5-7-22-11-13-4-3-6-21-13/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,17,18) INCHIAUX=YUBKFSPHTAYGBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116601 SCANS=14167 55.496639 1897.0 69.713943 2132.0 87.925117 9251.0 89.793617 2431.0 92.392761 2253.0 99.52713 2523.0 103.920113 15045.0 104.927917 2898.0 113.006287 2743.0 123.946449 4169.0 174.956009 3007.0 179.935287 3351.0 180.066513 2511.0 188.07254 3147.0 229.913712 5371.0 240.06955 2965.0 260.09433 2892.0 297.900299 3362.0 369.24884 2238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116602 PEPMASS=330.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}benzoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(C(=O)O)cc2)cc1OC INCHI=InChI=1S/C18H19NO5/c1-23-16-8-5-13(11-17(16)24-2)15(20)9-10-19-14-6-3-12(4-7-14)18(21)22/h3-8,11,19H,9-10H2,1-2H3,(H,21,22) INCHIAUX=BWPNMQBBEJTENG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116602 SCANS=14168 51.023621 4302.0 53.039169 4884.0 65.038986 83494.0 69.033669 4354.0 75.023117 4811.0 77.038963 8121.0 78.046677 68489.0 79.054527 572576.0 81.033913 8513.0 94.065231 15398.0 95.048897 38755.0 96.044273 4917.0 104.049377 159243.0 105.044853 8744.0 105.057266 26522.0 106.065109 392657.0 107.048782 30863.0 121.028152 18402.0 122.060112 19057.0 124.051857 451045.0 132.044296 118197.0 139.066055 13476.0 139.075287 515260.0 150.054916 13922469.0 157.950806 4413.0 165.054947 14366.0 181.0858 3196545.0 191.081863 13415.0 209.7043 8486.0 226.077393 4662.0 248.164001 6112.0 254.069138 5985.0 256.090332 4864.0 282.068756 5230.0 298.09552 8335.0 312.123901 5864.0 330.126648 78311.0 330.222229 4700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116603 PEPMASS=328.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}benzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(C(=O)O)cc2)cc1OC INCHI=InChI=1S/C18H19NO5/c1-23-16-8-5-13(11-17(16)24-2)15(20)9-10-19-14-6-3-12(4-7-14)18(21)22/h3-8,11,19H,9-10H2,1-2H3,(H,21,22) INCHIAUX=BWPNMQBBEJTENG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116603 SCANS=14169 52.04768 2274.0 52.85524 2257.0 61.987911 4880.0 67.018768 2161.0 82.613487 2492.0 84.150558 2317.0 90.169601 2649.0 92.050499 106754.0 92.39106 2352.0 107.049873 5812.0 108.021721 14015.0 109.029472 5653.0 111.008827 6179.0 118.672432 3047.0 119.050232 152725.0 120.045464 73447.0 121.029533 19307.0 122.037354 90198.0 123.009033 25950.0 123.045158 10619.0 124.016571 57181.0 125.024109 4656.0 135.044556 24594.0 136.040131 11415.0 137.024872 5183.0 138.032242 58924.0 148.0271 4308.0 148.04039 132484.0 149.024231 14147.0 149.060883 32584.0 150.032242 465875.0 152.011108 10617.0 153.019714 20610.0 153.590866 2510.0 154.027298 4572.0 163.040207 33339.0 165.021576 42820.0 165.055771 672720.0 179.071274 46368.0 191.947495 4106.0 243.988983 11147.0 313.09549 74059.0 328.119232 414048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116604 PEPMASS=329.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}benzoic acid CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(C(=O)O)cc2)cc1OC INCHI=InChI=1S/C18H19NO5/c1-23-16-8-5-13(11-17(16)24-2)15(20)9-10-19-14-6-3-12(4-7-14)18(21)22/h3-8,11,19H,9-10H2,1-2H3,(H,21,22) INCHIAUX=BWPNMQBBEJTENG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116604 SCANS=14170 52.39782 2673.0 55.95034 2831.0 65.064438 2706.0 73.948936 2703.0 92.367126 3031.0 98.984222 45218.0 121.064507 3731.0 123.0439 5824.0 124.051407 6155.0 125.957329 2756.0 138.062744 3842.0 150.054977 26236.0 151.039246 6372.0 162.054565 4466.0 163.057892 5164.0 165.054199 7277.0 177.073944 3289.0 180.078232 26686.0 181.085587 6647.0 190.049484 18303.0 191.053085 21225.0 192.064926 13241.0 193.068726 14358.0 193.803894 3124.0 196.074631 7224.0 197.080612 23881.0 200.066696 3825.0 205.072037 12575.0 206.079376 10577.0 207.063919 19424.0 208.070709 15346.0 209.0784 5070.0 211.057907 3790.0 211.095169 3794.0 214.084 3568.0 215.089844 17678.0 222.055176 6661.0 223.057953 30090.0 223.095566 3281.0 224.069366 34623.0 225.074112 93192.0 226.083054 37400.0 227.088974 40102.0 228.100952 29102.0 229.105164 91854.0 230.112717 15186.0 231.08403 5568.0 235.05986 23203.0 236.06723 17124.0 237.074692 35542.0 238.051804 11396.0 238.08139 71831.0 239.053146 28661.0 239.089996 4131.0 240.063065 4126.0 240.100693 14674.0 241.076874 4262.0 241.105286 48971.0 242.079208 39074.0 243.084351 93566.0 250.0504 4479.0 250.084732 15729.0 251.05365 17600.0 251.08934 73789.0 252.065247 73876.0 252.094894 5611.0 253.068695 359085.0 254.077316 49009.0 255.084442 84856.0 256.095154 33291.0 257.099945 141370.0 258.107697 48176.0 264.0625 11755.0 265.06897 21135.0 266.046539 9604.0 266.077057 32520.0 267.047607 43548.0 267.084229 35461.0 268.055511 13294.0 268.093842 33608.0 269.066803 11258.0 269.099823 140221.0 270.074066 61059.0 270.10791 32272.0 271.079132 192340.0 278.07962 4376.0 279.083374 47973.0 280.060852 46391.0 280.091736 9501.0 281.063873 276974.0 281.098877 23397.0 282.071259 66405.0 283.079193 100258.0 284.051819 11944.0 284.089081 12366.0 285.058807 29225.0 285.095215 90814.0 286.101837 57847.0 295.079803 57595.0 296.087402 220042.0 297.094879 565613.0 298.067505 57298.0 298.103149 99489.0 299.074127 209917.0 300.083557 6428.0 301.125702 15100.0 311.109772 22558.0 312.087036 16524.0 313.089996 312771.0 314.097504 502479.0 329.120911 2755189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116605 PEPMASS=374.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}benzoic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(C(=O)O)cc2)cc1OC INCHI=InChI=1S/C18H19NO5/c1-23-16-8-5-13(11-17(16)24-2)15(20)9-10-19-14-6-3-12(4-7-14)18(21)22/h3-8,11,19H,9-10H2,1-2H3,(H,21,22) INCHIAUX=BWPNMQBBEJTENG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116605 SCANS=14171 61.563129 2099.0 66.497643 2147.0 70.962402 2170.0 82.406319 2317.0 85.164803 2342.0 92.050499 9864.0 93.770523 2328.0 113.787689 2621.0 118.661713 2615.0 119.050056 3728.0 120.044891 2817.0 138.032089 5574.0 146.314209 2219.0 148.040863 3710.0 150.032104 24184.0 165.055664 17821.0 173.179565 2493.0 179.070648 3155.0 201.866119 2326.0 277.348663 2474.0 328.120056 29323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116606 PEPMASS=405.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(3-chloro-4-morpholin-4-ylphenyl)amino]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(N3CCOCC3)c(Cl)c2)cc1OC INCHI=InChI=1S/C21H25ClN2O4/c1-26-20-6-3-15(13-21(20)27-2)19(25)7-8-23-16-4-5-18(17(22)14-16)24-9-11-28-12-10-24/h3-6,13-14,23H,7-12H2,1-2H3 INCHIAUX=PJWYFLXQADFKOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116606 SCANS=14172 55.018291 8190.0 56.049881 7195.0 66.046722 3702.0 70.980598 3823.0 76.933998 3598.0 79.054466 15200.0 86.060188 6052.0 91.054108 28253.0 94.04113 6858.0 95.048851 6055.0 102.236298 3441.0 103.054176 3658.0 104.049294 46309.0 105.057297 76769.0 106.065247 32711.0 108.786201 3335.0 109.0289 4768.0 111.295853 3608.0 113.014793 4712.0 116.049118 3937.0 117.057312 110759.0 118.065086 115749.0 118.649597 4439.0 119.050323 5686.0 119.072998 211700.0 122.036034 6417.0 123.044113 4861.0 124.051773 27626.0 125.015167 18387.0 126.01049 14030.0 127.018372 4497.0 128.026093 3903.0 130.064789 35383.0 131.060257 26507.0 131.073029 21609.0 132.068192 40943.0 132.080612 92848.0 133.075851 35446.0 133.088379 22579.0 134.059769 8629.0 134.096008 14707.0 138.010315 39426.0 138.067444 24552.0 139.018234 69805.0 139.075775 32663.0 140.026154 59909.0 141.033737 5193.0 143.060272 38246.0 143.072311 8453.0 144.055786 7908.0 144.0681 74667.0 144.080902 46224.0 144.549377 4189.0 145.075867 99520.0 145.088654 37145.0 146.061462 4760.0 146.08374 70365.0 147.09166 34561.0 148.074829 7404.0 151.018295 431939.0 151.075562 18656.0 152.026093 232272.0 152.039993 8195.0 153.021225 345018.0 153.034119 103272.0 154.029037 64759.0 154.041733 533045.0 155.036453 48674.0 155.048264 9522.0 155.070648 4887.0 156.068146 16532.0 157.07605 4538.0 157.958847 4653.0 159.091675 157972.0 160.099365 21896.0 161.071289 33160.0 161.084213 6691.0 161.106979 89828.0 162.077286 5193.0 162.091492 86959.0 163.075516 7018.0 163.099136 225994.0 163.114777 7296.0 164.025848 6085.0 165.021957 13344.0 165.05455 420624.0 166.028885 102855.0 166.042358 8561.0 166.059311 19465.0 167.036682 261961.0 168.042389 27464.0 171.09166 17214.0 172.099731 7641.0 173.106522 4797.0 173.994736 3658.0 174.078659 15156.0 175.085861 16126.0 179.036972 800169.0 180.042068 30167.0 180.05809 24004.0 180.077545 156996.0 181.052551 283195.0 181.084595 125071.0 182.059128 30536.0 189.102127 240027.0 190.110214 55926.0 191.117813 29315.0 192.045151 5919.0 193.053619 6478.0 193.08606 51771.0 194.05864 4745.0 195.031067 7835.0 196.051773 21537.0 197.043106 5321.0 197.060104 31228.0 197.083725 23700.0 198.068314 56503.0 207.067719 7910.0 210.05542 120348.0 212.070648 5891.0 223.062714 7007.0 224.070206 38720.0 225.078735 7852937.0 225.955673 4927.0 226.081726 56141.0 323.140442 7612.0 332.105316 5054.0 333.101044 28634.0 347.114685 4877.0 360.126038 3996.0 369.178955 6402.0 405.156372 2209535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116607 PEPMASS=404.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(3-chloro-4-morpholin-4-ylphenyl)amino]propan-1-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(N3CCOCC3)c(Cl)c2)cc1OC INCHI=InChI=1S/C21H25ClN2O4/c1-26-20-6-3-15(13-21(20)27-2)19(25)7-8-23-16-4-5-18(17(22)14-16)24-9-11-28-12-10-24/h3-6,13-14,23H,7-12H2,1-2H3 INCHIAUX=PJWYFLXQADFKOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116607 SCANS=14173 56.72813 3129.0 57.0578 26630.0 60.449032 2779.0 64.03257 3114.0 73.949387 4429.0 79.054527 4885.0 91.054482 4813.0 95.049187 18127.0 117.057564 3904.0 118.064888 5464.0 119.049568 28277.0 119.073067 6930.0 120.963409 2901.0 121.06469 3826.0 123.04393 13501.0 125.014717 3472.0 131.073746 3324.0 132.080307 6306.0 137.059799 6613.0 138.067535 103271.0 139.017471 5298.0 139.07515 32269.0 140.026199 4514.0 145.075958 5348.0 149.059647 5501.0 151.038742 11412.0 152.02594 36722.0 152.083115 4045.0 153.020935 5767.0 153.033783 14251.0 154.02916 102536.0 154.042084 45180.0 159.091293 22900.0 161.108047 12158.0 163.099243 28292.0 165.022079 36703.0 165.038406 6159.0 165.054672 207847.0 166.029282 1113265.0 166.057144 34449.0 167.037094 271789.0 167.07077 22035.0 168.020157 3399.0 174.080963 3155.0 179.037033 17804.0 179.068832 3962.0 180.047165 81016.0 180.078079 684602.0 181.052505 47593.0 189.102158 45807.0 193.052505 12789.0 193.085861 20147.0 197.060913 3735.0 198.068558 5435.0 209.046722 4948.0 211.064133 6989.0 212.071411 26140.0 223.063156 138135.0 224.071045 597065.0 225.078842 1070825.0 237.078934 4513.0 238.08667 29428.0 251.621338 4297.0 259.110596 3057.0 313.074127 15336.0 319.705048 3442.0 327.088989 37660.0 346.107727 33154.0 361.129913 5039.0 385.131226 14854.0 403.141327 20024.0 404.149384 2372120.0 445.457764 3955.0 454.694824 3251.0 467.819489 3170.0 501.136475 3009.0 730.946289 3588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116608 PEPMASS=439.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(3-chloro-4-morpholin-4-ylphenyl)amino]propan-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(N3CCOCC3)c(Cl)c2)cc1OC INCHI=InChI=1S/C21H25ClN2O4/c1-26-20-6-3-15(13-21(20)27-2)19(25)7-8-23-16-4-5-18(17(22)14-16)24-9-11-28-12-10-24/h3-6,13-14,23H,7-12H2,1-2H3 INCHIAUX=PJWYFLXQADFKOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116608 SCANS=14174 55.320431 2301.0 57.101768 2386.0 68.995461 3405.0 74.132858 2296.0 79.271889 2402.0 104.280563 2556.0 127.903236 2616.0 154.972672 2390.0 154.992767 2611.0 163.947891 2283.0 185.387329 3187.0 216.988815 3791.0 232.918427 2366.0 304.984253 4773.0 322.189728 2843.0 332.974365 2580.0 354.979523 17152.0 374.983063 3470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116609 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3cccc(C)c3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-7-5-6-11(2)8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=JDLXWYZXYPEFMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116609 SCANS=14175 63.210281 2515.0 65.039139 4550.0 66.741096 3884.0 69.033836 82342.0 88.957748 2869.0 91.054466 12397.0 117.069687 13784.0 118.065002 2152401.0 119.049103 26785.0 125.939827 3289.0 132.982025 2946.0 136.075638 12845.0 159.091354 10330.0 159.425247 3014.0 169.017868 19492.0 172.360825 3184.0 186.091141 3010742.0 197.048981 35666.0 227.117477 20997.0 246.150757 3236.0 382.132507 271344.0 407.710846 3203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116610 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3cccc(C)c3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-7-5-6-11(2)8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=JDLXWYZXYPEFMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116610 SCANS=14176 55.23164 2706.0 60.982769 2757.0 69.033707 42219.0 69.565224 2722.0 73.041389 2576.0 73.952637 3118.0 91.054604 5103.0 117.069893 4169.0 118.065002 1066219.0 136.075714 3410.0 157.623138 3228.0 159.091492 5137.0 186.091064 747542.0 212.618942 2952.0 215.515366 2840.0 217.013947 2718.0 218.022705 59495.0 219.030746 168913.0 404.114258 2028970.0 428.931793 2898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116611 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-ethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropurin -6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2nc(-c3cccc(C)c3)oc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C19H19N5O2S/c1-4-24-16-15(17(25)21-10-20-16)23-19(24)27-9-14-12(3)26-18(22-14)13-7-5-6-11(2)8-13/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=JDLXWYZXYPEFMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116611 SCANS=14177 55.080509 2699.0 57.975128 9772.0 111.004448 3142.0 123.971977 2647.0 135.031357 13005.0 146.961258 3003.0 151.992188 2722.0 152.028519 5439.0 161.04689 5735.0 163.062653 13467.0 165.995544 10310.0 167.00351 28059.0 179.003433 321020.0 193.018555 10363.0 194.026855 720399.0 195.014709 5811.0 195.034729 136794.0 209.861908 5384.0 266.983673 2888.0 376.655884 2823.0 380.118774 135949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116612 PEPMASS=304.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopolamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 INCHIAUX=STECJAGHUSJQJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116612 SCANS=14178 51.02346 5338.0 55.018299 4747.0 55.054569 6973.0 56.049931 32054.0 57.033958 26646.0 57.05785 5674.0 58.02924 10041.0 58.065701 15338.0 59.037029 7784.0 60.044788 19847.0 62.019001 26204.0 64.014679 16060.0 65.038857 15517.0 67.042313 14357.0 67.054588 139039.0 68.049843 88532.0 69.033859 4707.0 69.069946 5671.0 70.065483 360622.0 71.049744 4830.0 72.044746 98396.0 72.937027 4791.0 73.028679 34001.0 73.052208 6614.0 74.06031 97923.0 77.038673 12566.0 79.054497 941897.0 80.049568 31716.0 81.03373 317278.0 81.05761 28624.0 81.070099 171808.0 82.065353 433136.0 83.049332 243049.0 84.044571 25789.0 84.080963 380896.0 86.060097 27790.0 91.054314 216196.0 93.057442 7157.0 93.069923 230477.0 94.06514 293792.0 95.049187 52967.0 95.072937 97574.0 96.044434 203879.0 96.080849 250818.0 97.044899 7576.0 97.052254 377349.0 97.064049 68400.0 98.060051 1008053.0 102.046257 7878.0 103.054153 3147425.0 107.049057 97406.0 108.080643 121100.0 109.064468 6829.0 109.0886 41857.0 110.059967 365675.0 110.096359 1389837.0 112.07547 4598.0 114.055107 28341.0 115.062622 39377.0 120.080673 186058.0 121.064697 2454887.0 123.067787 26125.0 136.075317 6373.0 136.207596 4789.0 138.091248 8213761.0 139.099487 8563.0 144.080688 8429.0 154.086136 21941.0 156.101761 3498328.0 162.090591 9167.0 163.111969 9773.0 171.089249 7801.0 197.889511 4760.0 208.883499 6808.0 223.943069 19369.0 225.940872 19636.0 228.137238 6870.0 274.143951 15945.0 286.143311 25181.0 304.153625 6099860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116613 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopolamine CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3 INCHIAUX=STECJAGHUSJQJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116613 SCANS=14179 53.048908 2055.0 67.054741 3697.0 70.065407 18246.0 72.044563 3734.0 79.054382 11956.0 81.033653 16296.0 81.070007 9402.0 82.065407 3822.0 85.470207 2245.0 92.375214 2600.0 94.065392 8318.0 94.932678 2257.0 95.528214 2325.0 96.044342 4551.0 96.081238 2916.0 97.052193 17113.0 103.054161 162957.0 107.04924 2544.0 108.080811 4691.0 110.060097 15109.0 110.096237 34679.0 116.9095 4196.0 118.711632 2193.0 120.080551 4598.0 131.049362 10954.0 134.919861 15094.0 136.210083 2134.0 138.091263 385807.0 150.950836 3780.0 157.971741 3118.0 164.6409 2295.0 232.994751 3421.0 241.042114 2454.0 268.133026 2253.0 286.143616 268540.0 295.491852 2579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116614 PEPMASS=274.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3E)-4-amino-4-[(7-methoxy-4-methylquinazolin-2-yl)amino]-3-azabut-3-en-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)nc(NC(=N)N=C(C)O)nc2c1 INCHI=InChI=1S/C13H15N5O2/c1-7-10-5-4-9(20-3)6-11(10)17-13(15-7)18-12(14)16-8(2)19/h4-6H,1-3H3,(H3,14,15,16,17,18,19) INCHIAUX=AMZLJNBKGJQPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116614 SCANS=14180 55.934891 8092.0 60.044861 17150.0 61.011211 26149.0 62.018761 5750.0 71.929459 8349.0 72.937592 16318.0 79.021881 13814.0 87.906387 6587.0 90.947807 26589.0 105.916908 17198.0 118.925087 33234.0 136.935638 8904.0 146.06044 5869.0 147.078613 30368.0 149.070129 4577.0 158.047607 8516.0 172.073792 47228.0 173.071014 293701.0 175.07428 94107.0 190.097458 1602077.0 191.081451 1165256.0 195.948929 93581.0 200.069016 137616.0 213.959106 25565.0 214.096405 6213.0 214.27565 15514.0 215.092728 13928847.0 215.91478 8498.0 216.074997 25963.0 232.119217 485219.0 236.974869 6235.0 257.103302 52370.0 272.958954 4605.0 274.129639 5032282.0 533.962402 4295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116615 PEPMASS=296.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3E)-4-amino-4-[(7-methoxy-4-methylquinazolin-2-yl)amino]-3-azabut-3-en-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)nc(NC(=N)N=C(C)O)nc2c1 INCHI=InChI=1S/C13H15N5O2/c1-7-10-5-4-9(20-3)6-11(10)17-13(15-7)18-12(14)16-8(2)19/h4-6H,1-3H3,(H3,14,15,16,17,18,19) INCHIAUX=AMZLJNBKGJQPTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116615 SCANS=14181 61.01096 2828.0 73.392723 1943.0 99.188858 2181.0 103.888687 2177.0 104.28125 2843.0 107.0215 11291.0 147.079712 5233.0 150.950806 3165.0 157.961105 2807.0 175.073975 13371.0 178.945679 5452.0 190.097336 167686.0 196.956253 9165.0 212.078995 33448.0 237.074554 155795.0 279.084839 209122.0 296.111481 301411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116616 PEPMASS=453.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethyl-4-({4-[(2,3,4-trimethoxyphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 INCHI=InChI=1S/C26H32N2O5/c1-5-18-6-8-22-21(14-18)20(15-24(29)33-22)17-28-12-10-27(11-13-28)16-19-7-9-23(30-2)26(32-4)25(19)31-3/h6-9,14-15H,5,10-13,16-17H2,1-4H3 INCHIAUX=NXYZAGNDJPOZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116616 SCANS=14182 59.049641 10314.0 65.038979 192501.0 65.04261 9699.0 67.054626 129709.0 69.034233 4633.0 75.044098 5251.0 77.039207 8322.0 78.046654 110811.0 79.054314 57989.0 80.062317 32252.0 81.033913 7713.0 81.07 4356.0 83.060638 23516.0 91.054359 1045212.0 92.062241 19395.0 93.033752 6917.0 93.07 194224.0 95.048843 58547.0 95.08551 58769.0 97.075813 9645.0 103.054314 11857.0 105.033684 35043.0 105.044777 6316.0 105.069893 32242.0 106.041298 133726.0 107.048897 123983.0 108.056931 240818.0 109.064697 77423.0 110.072098 5654.0 118.040512 6292.0 119.049011 53791.0 119.060097 26522.0 120.056953 34396.0 121.02829 143449.0 121.064873 222806.0 122.072884 69924.0 123.044113 40283.0 123.08036 446831.0 124.051758 20134.0 133.02803 8711.0 135.043961 558091.0 136.051895 3349528.0 137.059311 45036.0 138.067596 71891.0 139.075272 31372.0 147.044052 7113.0 148.052155 29886.0 149.059143 59659.0 151.038925 920334.0 151.075058 102596.0 153.091217 154656.0 165.054718 779030.0 166.062424 15479430.0 179.071335 9465.0 181.085785 14275977.0 226.144058 6090.0 271.14505 9979.0 381.860596 5719.0 453.236115 66580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116617 PEPMASS=475.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethyl-4-({4-[(2,3,4-trimethoxyphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1 INCHI=InChI=1S/C26H32N2O5/c1-5-18-6-8-22-21(14-18)20(15-24(29)33-22)17-28-12-10-27(11-13-28)16-19-7-9-23(30-2)26(32-4)25(19)31-3/h6-9,14-15H,5,10-13,16-17H2,1-4H3 INCHIAUX=NXYZAGNDJPOZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116617 SCANS=14183 62.135601 2699.0 69.503479 2695.0 71.111366 2732.0 73.949341 3218.0 92.372673 3730.0 97.373711 2703.0 104.280327 4167.0 123.432037 3170.0 208.37207 5490.0 287.137238 4251.0 287.916656 2591.0 359.247162 3352.0 437.549408 3140.0 475.220184 1218850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116618 PEPMASS=447.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4,5-dimethoxy-3-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}-N,N-diethylcar boxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c(OC)c1 INCHI=InChI=1S/C23H30N2O7/c1-8-25(9-2)23(27)15-10-16(20(31-6)17(13-15)28-3)24-22(26)14-11-18(29-4)21(32-7)19(12-14)30-5/h10-13H,8-9H2,1-7H3,(H,24,26) INCHIAUX=FNGZRVCLYISIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116618 SCANS=14184 51.023338 5233.0 53.039009 71456.0 54.127892 3249.0 55.018341 5687.0 55.054821 6001.0 65.038918 46493.0 66.046783 14684.0 66.739433 3362.0 67.01815 3197.0 67.054466 22029.0 68.025917 4709.0 68.997307 4484.0 69.033737 15883.0 71.049454 6477.0 72.044701 98672.0 75.044357 18399.0 76.961143 3479.0 77.038887 4301.0 78.046593 7164.0 79.054489 254310.0 81.033707 179777.0 81.070099 124736.0 83.049431 16736.0 83.912216 3358.0 84.046837 3251.0 85.028572 7099.0 91.05423 13763.0 92.025749 5816.0 93.033653 21733.0 94.041557 38423.0 95.049202 43911.0 96.056992 120188.0 98.03624 4602.0 99.044022 5567.0 100.075821 47083.0 104.276772 4238.0 105.033562 4525.0 106.040703 4932.0 107.01252 5359.0 107.048927 18201.0 108.056793 45642.0 109.028442 33330.0 109.064728 177433.0 111.080437 53775.0 113.023293 39868.0 113.059464 32700.0 121.028328 38030.0 121.064743 3889.0 122.036102 143130.0 123.043999 12524.0 124.051804 291713.0 125.05938 8225.0 127.038979 3885.0 128.046692 58649.0 135.044189 13416.0 137.023193 68519.0 137.059967 4414.0 139.075256 432179.0 141.01828 61847.0 141.054428 7073.0 143.070297 20707.0 151.038773 66202.0 152.0466 576310.0 154.062881 13249.0 156.041489 117505.0 163.039246 5290.0 167.034027 4532.0 167.070267 5485.0 170.056107 3705.0 179.033752 28837.0 180.041824 5767.0 180.066956 5894.0 184.036621 53220.0 185.080551 38217.0 187.893707 3281.0 195.065002 4154624.0 206.044983 13747.0 208.234818 4280.0 208.255569 15008.0 256.059753 7625.0 263.102722 6927.0 270.075684 5275.0 283.04599 4313.0 284.056396 3819.0 288.084534 7199.0 298.071289 14452.0 300.086243 15055.0 313.093384 4601.0 316.079529 25246.0 342.096863 5491.0 358.091492 6070.0 374.122772 487912.0 447.211517 572566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116619 PEPMASS=469.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4,5-dimethoxy-3-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}-N,N-diethylcar boxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c(OC)c1 INCHI=InChI=1S/C23H30N2O7/c1-8-25(9-2)23(27)15-10-16(20(31-6)17(13-15)28-3)24-22(26)14-11-18(29-4)21(32-7)19(12-14)30-5/h10-13H,8-9H2,1-7H3,(H,24,26) INCHIAUX=FNGZRVCLYISIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116619 SCANS=14185 51.041302 2404.0 52.791389 2115.0 59.176151 3053.0 63.658279 3013.0 65.695587 2918.0 68.890053 2803.0 73.943123 2496.0 73.949562 3513.0 82.081451 2687.0 107.050087 3372.0 136.204361 3052.0 157.963791 2656.0 229.181122 2794.0 328.534668 2871.0 377.885986 3243.0 453.166168 13989.0 454.170624 14665.0 469.194031 2322253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116620 PEPMASS=445.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4,5-dimethoxy-3-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}-N,N-diethylcar boxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c(OC)c1 INCHI=InChI=1S/C23H30N2O7/c1-8-25(9-2)23(27)15-10-16(20(31-6)17(13-15)28-3)24-22(26)14-11-18(29-4)21(32-7)19(12-14)30-5/h10-13H,8-9H2,1-7H3,(H,24,26) INCHIAUX=FNGZRVCLYISIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116620 SCANS=14186 65.263397 2407.0 73.95787 2225.0 82.403954 2903.0 87.173264 2640.0 92.383667 3377.0 115.315826 2879.0 118.6604 3430.0 128.968002 2412.0 136.21698 2868.0 153.017822 2497.0 180.989502 3700.0 185.406952 2992.0 248.079727 18288.0 263.103699 4806.0 271.969086 2670.0 341.113708 10213.0 369.108643 16925.0 430.169922 3468.0 444.990448 2930.0 445.198669 83874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116621 PEPMASS=524.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Calcimycin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNc1ccc2oc(CC3OC4(CCC3C)OC(C(C)C(=O)c3ccc[nH]3)C(C)CC4C)nc2c1C(=O)O INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18?,22-,27-,29?/m0/s1 INCHIAUX=HIYAVKIYRIFSCZ-CVXKHCKVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116621 SCANS=14187 52.727749 4204.0 55.018421 19189.0 55.05476 34108.0 56.04995 24076.0 57.034031 19897.0 57.070389 28324.0 65.039177 24008.0 67.054626 277152.0 68.049919 21283.0 69.033852 96026.0 69.070251 188920.0 71.049477 33141.0 73.22348 4718.0 74.92337 3757.0 77.039169 5485.0 79.054512 164616.0 80.013718 5711.0 80.04966 80177.0 81.07016 217279.0 83.049271 42444.0 83.085716 54106.0 85.065071 122346.0 91.05442 102208.0 92.049698 17729.0 92.374649 4439.0 93.069977 235511.0 93.345284 4423.0 94.028877 1190213.0 94.065102 85024.0 95.049263 307715.0 95.085579 230892.0 97.06488 57046.0 97.101227 17991.0 97.223846 4403.0 103.054237 5747.0 104.049744 37890.0 104.280289 4618.0 104.959297 3842.0 105.069817 176322.0 106.065163 225115.0 107.085487 376154.0 108.081039 22075.0 109.064819 213126.0 109.101219 254435.0 111.044144 7759.0 111.08049 50270.0 113.059334 35167.0 115.054443 5741.0 117.057281 6784.0 117.069748 40704.0 118.06517 23491.0 119.049622 7976.0 119.059967 7555.0 119.076088 5926.0 119.085541 279833.0 120.04425 105706.0 120.081017 42891.0 121.064934 76837.0 121.101143 349353.0 122.02375 6629.0 122.051643 6703.0 122.06002 74840.0 122.072456 28745.0 122.650452 4258.0 123.044601 6295.0 123.080421 376495.0 123.116127 38088.0 124.075951 23612.0 125.095863 65756.0 128.06192 6183.0 129.069794 40205.0 130.065186 9407.0 130.077759 6671.0 132.044373 309152.0 132.055756 10887.0 132.080887 51645.0 133.052628 5990.0 133.064926 9914.0 133.076111 17386.0 133.101013 143338.0 134.060013 21840.0 134.096054 37705.0 135.080475 247494.0 135.092041 11384.0 135.116638 40047.0 136.039429 5701.0 136.075912 10691.0 136.209061 4685.0 137.07132 67355.0 137.096115 696905.0 137.132904 19419.0 138.01886 30812.0 139.112045 25960.0 142.077667 10271.0 143.073502 10893.0 143.085831 52842.0 144.080826 28537.0 144.09375 33418.0 145.088959 9147.0 145.101059 144264.0 146.060211 44967.0 146.072327 7314.0 146.096069 77280.0 147.055588 33286.0 147.067978 9432.0 147.080704 27312.0 147.11676 156373.0 148.039093 104323.0 148.063187 29040.0 148.075958 18127.0 148.112656 8539.0 149.071106 72091.0 149.096008 54293.0 149.132462 73362.0 150.055054 25609.0 150.491943 4385.0 151.112106 25050.0 155.071136 5579.0 155.085617 20124.0 156.081146 17132.0 156.093994 18947.0 157.100967 105320.0 158.073074 5516.0 158.096268 80288.0 158.108688 7265.0 159.055405 46710.0 159.080399 16247.0 159.116791 255067.0 160.062897 25482.0 160.07579 66221.0 160.088562 13298.0 160.111923 109769.0 161.070908 484358.0 161.093613 43184.0 161.132645 27841.0 162.054947 16816.0 162.078903 142887.0 162.091919 33210.0 163.050171 15730.0 163.086761 160456.0 163.111252 88288.0 164.070236 10829.0 164.107254 10318.0 165.091278 9717.0 165.127441 72855.0 167.14328 6396.0 168.080093 8277.0 169.101791 5277.0 170.095993 8749.0 170.110931 11936.0 171.054504 36308.0 171.116989 39890.0 172.076096 16179.0 172.112289 9974.0 173.070663 42157.0 173.096313 23962.0 173.132248 44807.0 174.091461 150756.0 174.106857 8811.0 175.050491 79504.0 175.086395 73688.0 175.111771 220046.0 176.057434 8720.0 176.107254 7249.0 177.065674 17891.0 177.127289 147062.0 177.163376 6229.0 178.122116 34236.0 181.088531 5335.0 182.059509 5556.0 182.095596 6489.0 183.068298 5576.0 184.075943 37671.0 184.11261 23352.0 185.071014 27950.0 185.133011 37354.0 186.09166 28885.0 186.12825 25543.0 187.049515 37507.0 187.08519 16073.0 187.124237 4447.0 187.130737 5637.0 187.148499 71102.0 188.058243 22517.0 188.093887 17133.0 188.143295 129315.0 189.065735 671046.0 189.127533 10461.0 189.164154 10390.0 190.073578 17336.0 191.082092 45566.0 191.106384 9424.0 191.142578 6415.0 192.101776 7866.0 193.06102 29872.0 193.122437 72895.0 195.119385 5494.0 195.137146 8225.0 196.077011 15045.0 196.112381 9173.0 197.084671 7149.0 197.133011 6876.0 198.077942 20478.0 198.092667 21735.0 198.127747 7915.0 199.064453 12320.0 199.087021 51115.0 200.072067 9185.0 200.094635 38704.0 200.143326 5557.0 201.065659 82527.0 201.101929 66046.0 202.086639 36688.0 202.110535 66606.0 203.060028 6725.0 203.082062 30888.0 203.118271 55912.0 203.143417 39477.0 205.159164 40268.0 206.068619 5898.0 207.076172 235784.0 207.17337 5568.0 210.127792 8951.0 211.085648 46620.0 212.074005 6263.0 212.094711 26401.0 212.110825 5570.0 213.065018 5541.0 213.079956 11596.0 213.10257 206038.0 213.127365 44186.0 214.086273 23445.0 214.124451 17739.0 215.045074 47900.0 215.081833 35867.0 215.118118 180313.0 215.143188 47860.0 217.060516 33865.0 217.097107 9505.0 217.134064 6385.0 219.075958 34928.0 219.112198 6094.0 222.078827 6826.0 223.086746 38647.0 223.170364 8101.0 224.095596 19553.0 224.144928 5960.0 225.101151 38283.0 226.072693 7817.0 226.087769 6248.0 226.108139 6748.0 227.081268 42190.0 227.117676 124112.0 228.086884 56411.0 228.125168 6606.0 229.097473 180813.0 229.134003 107899.0 230.105743 29629.0 231.112503 28471.0 231.139328 30475.0 233.055984 26360.0 233.152985 69405.0 235.069824 13593.0 237.102753 47308.0 239.082642 22575.0 239.117599 46948.0 240.089828 25300.0 241.096924 485054.0 241.129944 20286.0 242.105225 17007.0 242.153976 8938.0 243.112564 113688.0 244.084488 9474.0 245.090622 44041.0 247.108429 37608.0 251.118149 25075.0 251.163895 8516.0 252.132339 5332.0 253.098053 32141.0 253.132736 16723.0 255.112427 309161.0 256.122559 6129.0 257.096893 9525.0 257.128021 104905.0 259.107452 78921.0 260.164062 25071.0 262.159088 6263.0 265.097839 34992.0 265.134674 24278.0 267.113434 35166.0 267.150452 19186.0 269.09552 8385.0 269.128662 29554.0 271.108765 26846.0 273.123138 22976.0 275.139679 18314.0 277.132294 7821.0 279.115417 13764.0 279.150635 20385.0 280.168457 7586.0 281.092743 10737.0 281.128265 6715.0 281.164276 6845.0 282.185272 37238.0 283.107971 168934.0 283.143219 17247.0 285.123077 19410.0 285.158295 8484.0 287.174805 18509.0 291.149719 6339.0 293.12912 21869.0 295.110596 5877.0 295.144379 21534.0 297.123322 10034.0 297.157593 12011.0 297.849548 4644.0 299.103821 9297.0 299.140228 5837.0 299.176086 22429.0 300.195251 77119.0 301.117584 96603.0 305.169312 6259.0 307.141693 16003.0 309.123169 6021.0 309.159576 9167.0 311.138672 32678.0 313.15387 120928.0 318.205505 190417.0 318.246582 7710.0 319.129395 48636.0 319.180908 8519.0 325.154022 90380.0 325.191803 7574.0 327.207825 7029.0 329.151794 6022.0 337.191284 32754.0 339.207245 40629.0 343.16626 23248.0 347.175293 20612.0 355.201569 18929.0 357.21698 96083.0 358.086609 4767.0 365.184509 82935.0 367.239288 7395.0 368.160767 18769.0 369.253479 9006.0 375.206055 26504.0 377.223938 27374.0 383.195801 185482.0 393.216583 64994.0 393.510803 4482.0 395.232117 164606.0 401.20636 248393.0 403.199463 22027.0 411.226624 64823.0 413.242615 138940.0 421.2117 181975.0 431.251556 5677.0 439.222198 309851.0 450.239838 7598.0 457.232849 244581.0 460.260071 17978.0 462.274597 143735.0 470.242828 86573.0 480.285522 387642.0 488.253693 532550.0 506.264496 2079935.0 524.275024 2666788.0 540.539368 5010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116622 PEPMASS=546.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Calcimycin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNc1ccc2oc(CC3OC4(CCC3C)OC(C(C)C(=O)c3ccc[nH]3)C(C)CC4C)nc2c1C(=O)O INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18?,22-,27-,29?/m0/s1 INCHIAUX=HIYAVKIYRIFSCZ-CVXKHCKVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116622 SCANS=14188 60.532219 2952.0 85.064873 2726.0 92.372833 3671.0 94.028793 24914.0 107.085274 4198.0 116.745567 2872.0 127.187691 2747.0 137.096115 6538.0 157.971146 2826.0 159.116348 2844.0 177.088547 65008.0 269.089874 26766.0 340.187836 68447.0 379.19812 14944.0 423.186829 10320.0 502.267853 48748.0 546.256958 1640408.0 555.947205 2586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116623 PEPMASS=522.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Calcimycin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNc1ccc2oc(CC3OC4(CCC3C)OC(C(C)C(=O)c3ccc[nH]3)C(C)CC4C)nc2c1C(=O)O INCHI=InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18?,22-,27-,29?/m0/s1 INCHIAUX=HIYAVKIYRIFSCZ-CVXKHCKVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116623 SCANS=14189 61.67746 2793.0 66.034462 41589.0 66.424149 2527.0 71.049927 6139.0 73.959229 3184.0 92.386932 3079.0 122.06118 129225.0 136.217209 3249.0 161.231354 2869.0 175.093521 2561.0 177.737396 2649.0 185.313263 2652.0 201.103912 13893.0 245.092468 18561.0 307.538025 3168.0 331.002563 3127.0 358.141174 2806.0 399.192841 31585.0 522.261047 38373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116624 PEPMASS=412.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CYCLOPAMINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C INCHI=InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 INCHIAUX=QASFUMOKHFSJGL-LAFRSMQTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116624 SCANS=14190 55.05471 60066.0 56.05011 15864.0 57.034012 6315.0 57.070351 77475.0 57.835339 3386.0 58.029289 7690.0 58.065632 16680.0 65.039032 51334.0 67.054657 1634093.0 68.049873 6915.0 69.033943 20337.0 69.070259 75522.0 70.065529 147040.0 72.044693 21960.0 79.054512 187866.0 79.205994 4226.0 80.049843 25165.0 81.058456 28367.0 81.070152 546582.0 82.065376 41398.0 83.049454 79112.0 83.085777 17725.0 84.081017 1026652.0 85.065033 585403.0 91.054382 120452.0 93.069977 171099.0 93.07531 3357.0 94.065292 18501.0 94.077583 4873.0 95.049133 5461.0 95.085541 94393.0 96.080856 192581.0 97.064873 13657.0 97.101357 4975.0 98.096489 89557.0 99.080162 7919.0 100.075706 29200.0 102.091316 167112.0 102.099091 6632.0 103.054642 3971.0 105.069847 261159.0 107.085541 243237.0 109.064743 16495.0 109.101219 1513535.0 110.096413 47032.0 112.075638 116405.0 112.112343 7475.0 114.09137 1494003.0 115.054642 4577.0 117.070023 81901.0 118.482224 3723.0 119.085533 174950.0 119.09494 6348.0 121.06501 4837.0 121.101143 104842.0 123.080399 16370.0 123.116852 15984.0 124.112297 62582.0 125.096283 21970.0 126.127724 243399.0 128.062164 8630.0 129.069611 44527.0 130.077789 19930.0 131.085495 124345.0 133.101105 390577.0 135.116455 65940.0 140.106842 67091.0 141.06958 16930.0 142.077606 49241.0 142.122452 5495.0 143.085495 155046.0 144.093521 9302.0 145.101166 350689.0 147.116653 93221.0 148.112534 7417.0 149.096161 4353.0 149.132828 16734.0 150.12822 17054.0 151.111862 33008.0 155.08551 65713.0 156.09314 30671.0 157.101151 443871.0 158.109222 7809.0 159.11676 291980.0 160.728271 3742.0 161.132278 112717.0 162.127747 4514.0 163.111801 20343.0 167.085678 8979.0 168.093307 7999.0 169.100876 76922.0 170.109268 22148.0 171.116653 242592.0 172.125549 4451.0 173.132309 112986.0 175.112045 15964.0 175.148071 13848.0 176.143524 7624.0 179.085663 5745.0 181.100906 30597.0 182.109299 19622.0 183.116608 93954.0 184.12471 17051.0 185.132568 90219.0 187.148422 20741.0 193.101974 8093.0 194.110107 5933.0 195.116669 72810.0 196.124634 15972.0 197.132416 104151.0 198.140625 7248.0 199.148102 54472.0 201.164246 7995.0 207.117172 19301.0 208.125214 8306.0 209.132233 64598.0 210.042404 3572.0 210.139847 7544.0 211.147522 60431.0 213.128632 4141.0 213.163818 157483.0 221.132217 8873.0 222.139603 5728.0 223.147903 36791.0 225.163712 31376.0 227.178848 6987.0 235.148392 17575.0 236.155518 7398.0 237.1633 33629.0 238.172028 4913.0 239.179428 21401.0 241.19574 4198.0 246.136841 4288.0 248.153915 3735.0 249.16333 18832.0 250.171616 4608.0 251.179184 21383.0 253.194763 37446.0 261.164398 4688.0 263.180634 8959.0 264.18808 7241.0 265.194702 3749.0 269.189941 7628.0 277.195557 5332.0 279.209717 43802.0 281.18988 7298.0 281.224945 14058.0 287.200348 9197.0 295.206085 16694.0 297.220459 15912.0 299.014648 4429.0 321.221527 74818.0 335.238892 15033.0 370.879303 7189.0 377.28125 27910.0 394.308258 40627.0 412.320435 5785764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116625 PEPMASS=382.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(4-hydroxyquinazolin-2-ylthio)-N-[4-(methylethyl)phenyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccc(C(C)C)cc1 INCHI=InChI=1S/C21H23N3O2S/c1-4-24(16-11-9-15(10-12-16)14(2)3)19(25)13-27-21-22-18-8-6-5-7-17(18)20(26)23-21/h5-12,14H,4,13H2,1-3H3,(H,22,23,26) INCHIAUX=CKBCMZHRMWOXLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116625 SCANS=14191 52.570869 2625.0 53.03912 6061.0 79.054619 3668.0 91.054329 18279.0 92.365387 3907.0 94.065269 101842.0 97.430832 2436.0 104.049377 17478.0 104.274681 3191.0 105.033539 12761.0 106.065224 38970.0 109.541809 3209.0 120.044258 3913.0 120.08078 153636.0 122.096123 22669.0 132.044403 1823103.0 133.052689 3475.0 134.059891 41877.0 134.096252 63187.0 135.104218 162894.0 136.111908 30352.0 148.111923 5083.0 150.054947 427070.0 152.420166 2811.0 160.075424 12601.0 162.000748 13661.0 162.091217 108427.0 164.143372 1021740.0 167.317993 2734.0 176.143448 20954.0 191.027161 395610.0 219.022125 1183250.0 281.161377 2841.0 382.15744 135670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116626 PEPMASS=380.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(4-hydroxyquinazolin-2-ylthio)-N-[4-(methylethyl)phenyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccc(C(C)C)cc1 INCHI=InChI=1S/C21H23N3O2S/c1-4-24(16-11-9-15(10-12-16)14(2)3)19(25)13-27-21-22-18-8-6-5-7-17(18)20(26)23-21/h5-12,14H,4,13H2,1-3H3,(H,22,23,26) INCHIAUX=CKBCMZHRMWOXLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116626 SCANS=14192 57.975151 49165.0 60.537819 2350.0 70.181671 2942.0 74.643219 2722.0 98.061081 2558.0 102.034813 5909.0 104.287453 2957.0 111.743179 2776.0 134.097427 5417.0 136.208282 3169.0 145.040802 263118.0 160.112991 15910.0 161.035614 17519.0 162.002014 3764.0 162.128983 36408.0 174.955856 3459.0 176.005478 4363.0 185.98674 2785.0 189.013 633521.0 190.020721 108853.0 190.03891 45249.0 198.312683 2683.0 217.007843 905773.0 257.072601 3313.0 275.118774 3352.0 309.106628 52704.0 380.144135 292208.0 492.632721 3328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116627 PEPMASS=404.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(4-hydroxyquinazolin-2-ylthio)-N-[4-(methylethyl)phenyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccc(C(C)C)cc1 INCHI=InChI=1S/C21H23N3O2S/c1-4-24(16-11-9-15(10-12-16)14(2)3)19(25)13-27-21-22-18-8-6-5-7-17(18)20(26)23-21/h5-12,14H,4,13H2,1-3H3,(H,22,23,26) INCHIAUX=CKBCMZHRMWOXLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116627 SCANS=14193 53.065399 2455.0 65.617737 2374.0 66.560509 2441.0 71.733711 2498.0 96.79702 2394.0 97.746338 2832.0 104.274017 2789.0 133.971024 2581.0 196.699142 2531.0 203.247406 3345.0 213.009018 6068.0 241.00383 131942.0 323.63974 2754.0 368.283081 2540.0 370.518005 2481.0 404.139679 1466978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116628 PEPMASS=353.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyloxy-1-oxobenzo[d]chromeno[4,3-b]furan-9-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc2oc3c4ccccc4oc(=O)c3c2cc1OC(C)=O INCHI=InChI=1S/C19H12O7/c1-9(20)23-15-7-12-14(8-16(15)24-10(2)21)25-18-11-5-3-4-6-13(11)26-19(22)17(12)18/h3-8H,1-2H3 INCHIAUX=BETHXGZMIQEZKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116628 SCANS=14194 55.96624 70462.0 56.004089 59864.0 68.997513 60949.0 97.557777 62168.0 105.089432 54839.0 115.054413 125421.0 115.791077 59728.0 121.028923 125584.0 127.054337 64615.0 129.069901 88197.0 139.054443 292153.0 141.057266 150903.0 141.069824 4439087.0 155.04837 481502.0 157.065521 114202.0 167.049652 711916.0 168.057007 73409.0 169.064819 8978167.0 179.049057 2902721.0 185.060349 482742.0 195.044083 830066.0 197.059708 25317504.0 207.043777 2072377.0 212.046646 84399.0 213.030548 162014.0 213.05452 9566190.0 223.03894 15874678.0 225.05455 10296185.0 231.064606 152451.0 241.049347 15525463.0 251.033768 61308272.0 252.040359 113726.0 268.039307 329747.0 269.044281 96495528.0 292.059204 236236.0 311.054657 70739736.0 352.074249 66072.0 353.065277 55459228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116629 PEPMASS=375.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-acetyloxy-1-oxobenzo[d]chromeno[4,3-b]furan-9-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc2oc3c4ccccc4oc(=O)c3c2cc1OC(C)=O INCHI=InChI=1S/C19H12O7/c1-9(20)23-15-7-12-14(8-16(15)24-10(2)21)25-18-11-5-3-4-6-13(11)26-19(22)17(12)18/h3-8H,1-2H3 INCHIAUX=BETHXGZMIQEZKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116629 SCANS=14195 83.627838 2240.0 104.283279 2599.0 117.122879 2623.0 118.653908 3014.0 128.925568 3008.0 143.048782 2964.0 143.36174 2584.0 157.966782 2592.0 166.058594 2686.0 177.055252 9913.0 190.086227 4247.0 201.054779 27528.0 210.931763 2890.0 218.081253 2765.0 219.065826 19619.0 231.615204 2346.0 321.923401 3270.0 375.047485 326197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116630 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-11-7-12(2)9-14(8-11)18-17(19)13-5-6-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19) INCHIAUX=LVGMUNFAQTXXSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116630 SCANS=14196 53.037041 2299.0 53.039169 42327.0 55.01833 3951.0 58.120098 2797.0 65.038887 13533.0 66.046913 22359.0 68.997429 14792.0 69.033867 5415.0 74.239708 2704.0 77.038803 3676.0 79.018204 5548.0 79.054573 136022.0 81.033989 4666.0 81.070297 26626.0 82.041229 3723.0 88.786087 2605.0 91.05423 5927.0 92.026337 3543.0 94.041382 56747.0 95.049309 18898.0 96.431488 2688.0 97.028374 3094.0 98.036362 19248.0 104.285606 4523.0 105.033501 10367.0 105.06987 32890.0 107.049187 21317.0 109.028427 61120.0 109.064812 67420.0 111.007874 22038.0 120.080673 45406.0 121.028503 14383.0 122.036247 88902.0 123.079941 23245.0 124.051888 303930.0 126.031219 57716.0 133.076004 2690.0 137.023102 4058.0 139.075363 189789.0 141.054321 12037.0 148.075684 59056.0 154.025833 6467.0 155.070175 88718.0 165.054596 2269869.0 184.481369 2549.0 249.518509 3240.0 286.143463 1227405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116631 PEPMASS=308.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-11-7-12(2)9-14(8-11)18-17(19)13-5-6-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19) INCHIAUX=LVGMUNFAQTXXSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116631 SCANS=14197 54.45628 1925.0 57.424519 2233.0 82.259682 2251.0 82.39669 2319.0 89.762306 2166.0 90.078194 2080.0 92.374786 2903.0 103.682907 2152.0 121.85704 2112.0 211.625168 2800.0 237.831146 2298.0 308.125214 603180.0 311.948883 2296.0 326.133179 2811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116632 PEPMASS=320.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C17H19NO3/c1-11-7-12(2)9-14(8-11)18-17(19)13-5-6-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19) INCHIAUX=LVGMUNFAQTXXSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116632 SCANS=14198 57.980122 2520.0 66.74427 2850.0 82.400543 3113.0 86.178307 1965.0 94.515259 2109.0 95.456627 2063.0 96.505333 2018.0 104.288513 2575.0 104.498627 2203.0 135.146637 2550.0 136.214523 2472.0 140.079514 2033.0 240.950668 2381.0 319.986908 3664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116633 PEPMASS=462.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="propyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroq uinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(Br)c1 INCHI=InChI=1S/C23H28BrNO4/c1-6-9-29-22(27)19-13(2)25-16-11-23(3,4)12-17(26)21(16)20(19)14-7-8-18(28-5)15(24)10-14/h7-8,10,20,25H,6,9,11-12H2,1-5H3 INCHIAUX=DSIVFFWGRJVLEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116633 SCANS=14199 56.678612 3162.0 67.645111 3244.0 73.509048 3970.0 82.400467 4505.0 102.134239 3321.0 105.365837 3066.0 120.584839 3416.0 122.060303 38276.0 123.689682 3957.0 124.368179 3221.0 132.044083 3957.0 134.059921 4887.0 136.214935 3995.0 150.054901 323696.0 160.039536 15927.0 172.112534 5114.0 173.096573 3878.0 176.071548 5854.0 178.049805 1416502.0 188.106995 90528.0 189.115219 7722.0 190.122177 5001.0 191.095657 3575.0 199.074081 4941.0 204.065704 16070.0 216.101624 202519.0 218.117493 7082.0 234.112244 5772427.0 276.159149 3718899.0 280.13269 7342.0 283.084595 3824.0 308.127991 17651.0 318.011932 6480.0 402.070526 38141.0 420.060944 4696.0 462.11496 13840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116634 PEPMASS=460.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="propyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroq uinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(Br)c1 INCHI=InChI=1S/C23H28BrNO4/c1-6-9-29-22(27)19-13(2)25-16-11-23(3,4)12-17(26)21(16)20(19)14-7-8-18(28-5)15(24)10-14/h7-8,10,20,25H,6,9,11-12H2,1-5H3 INCHIAUX=DSIVFFWGRJVLEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116634 SCANS=14200 61.988041 3323.0 73.96431 3640.0 78.918579 1389913.0 81.033546 3057.0 128.980209 2807.0 158.060898 2929.0 162.056854 4200.0 170.097488 11733.0 172.076981 40647.0 177.080933 3713.0 180.102661 4724.0 186.092178 19825.0 188.108093 43713.0 189.079941 2908.0 190.087051 17161.0 192.103073 4222.0 204.13916 4045.0 208.399277 14613.0 213.033066 2987.0 214.087433 11471.0 216.066849 24140.0 231.091339 3124.0 238.71051 2976.0 256.133392 3273.0 258.112854 19092.0 274.144989 113520.0 355.98587 4284.0 358.045532 15372.0 400.055298 5840.0 460.113037 893246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116635 PEPMASS=484.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="propyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroq uinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(Br)c1 INCHI=InChI=1S/C23H28BrNO4/c1-6-9-29-22(27)19-13(2)25-16-11-23(3,4)12-17(26)21(16)20(19)14-7-8-18(28-5)15(24)10-14/h7-8,10,20,25H,6,9,11-12H2,1-5H3 INCHIAUX=DSIVFFWGRJVLEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116635 SCANS=14201 63.445099 2433.0 68.88488 2784.0 76.128281 2673.0 85.369919 2823.0 92.37838 3231.0 102.07328 3000.0 104.287148 3164.0 104.87925 2312.0 118.656647 2932.0 157.976089 3028.0 163.973251 2832.0 172.228821 2745.0 193.726501 2425.0 210.503998 3645.0 269.584656 2850.0 309.350983 2986.0 359.458282 2954.0 484.109039 2271047.0 502.121307 5740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116636 PEPMASS=496.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="propyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroq uinoline-3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(Br)c1 INCHI=InChI=1S/C23H28BrNO4/c1-6-9-29-22(27)19-13(2)25-16-11-23(3,4)12-17(26)21(16)20(19)14-7-8-18(28-5)15(24)10-14/h7-8,10,20,25H,6,9,11-12H2,1-5H3 INCHIAUX=DSIVFFWGRJVLEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116636 SCANS=14202 73.329369 2463.0 73.964973 3292.0 78.918587 725007.0 80.916557 15655.0 82.413193 2513.0 99.151314 2914.0 115.589561 2727.0 118.674423 3547.0 162.05574 2764.0 170.096985 10558.0 172.076447 4452.0 180.103241 6438.0 185.932831 5655.0 188.014069 3230.0 188.107788 24987.0 190.088043 11347.0 192.103287 3274.0 214.087463 4391.0 216.067276 14388.0 231.091461 5896.0 232.133942 2959.0 258.113495 11508.0 263.082062 3247.0 268.331512 2824.0 274.144501 158682.0 342.170441 3134.0 358.045288 11338.0 460.113007 818235.0 478.108063 4665.0 496.077362 23122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116637 PEPMASS=318.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(O)=Nc1cccc(C=CC(=O)c2ccccc2)c1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-13-21(24)22-19-12-8-9-17(16-19)14-15-20(23)18-10-6-4-7-11-18/h2-16H,1H3,(H,22,24)/b3-2+,13-5+,15-14+ INCHIAUX=BTDSMOAKJWXTOF-SXNMHBTQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116637 SCANS=14203 50.015739 38384.0 52.660221 20387.0 53.00264 50859.0 53.03883 21591.0 55.018429 43335.0 55.054722 99894.0 56.712509 19260.0 62.886101 19187.0 65.039017 3189900.0 67.054657 28458720.0 67.557297 22178.0 69.033997 92504.0 69.070312 425095.0 71.772614 18921.0 77.038597 68293.0 79.054443 112029.0 81.033783 45849.0 82.395721 21848.0 91.054443 907456.0 92.049538 31007.0 94.065323 1217838.0 95.049271 21134754.0 103.054237 1223602.0 105.033539 9336390.0 105.069702 77388.0 106.065063 28111.0 107.048828 39353.0 115.053841 78125.0 116.049507 111310.0 116.061783 28363.0 117.069893 89125.0 118.065117 691508.0 120.044327 79796.0 128.049423 34981.0 128.061554 21207.0 129.069839 194249.0 130.064804 40475.0 131.04921 4604174.0 131.085556 5936826.0 132.044128 36590.0 134.059998 43344.0 143.085495 81524.0 144.04422 305143.0 144.080429 32688.0 146.060028 1977410.0 146.0952 29283.0 147.043793 22613.0 147.080246 119882.0 154.065384 99021.0 155.073059 82640.0 156.044235 100605.0 156.08139 198915.0 157.088577 37546.0 158.060104 43247.0 160.112 107007.0 165.070038 143173.0 167.072083 41564.0 167.085907 35423.0 168.080383 40212.0 170.059998 943987.0 170.095978 181246.0 171.067902 27386.0 172.039154 456211.0 172.075256 91712.0 177.069305 25561.0 178.077621 434030.0 179.085999 330153.0 180.081238 145058.0 181.088165 124042.0 182.060074 267755.0 182.096313 91944.0 183.067902 279435.0 184.076035 132122.0 186.091507 44327.0 188.106857 765543.0 189.070068 48406.0 191.069397 149250.0 191.088593 40456.0 193.088577 32547.0 194.096512 317762.0 196.075928 341033.0 196.11113 163748.0 198.054749 41343.0 198.091019 722849.0 203.085236 30352.0 204.080658 855662.0 205.088669 266565.0 206.096405 7617698.0 207.080078 143940.0 208.075256 23952.0 209.083206 44423.0 212.107269 43582.0 215.085648 208333.0 217.087952 37157.0 218.096878 106165.0 222.091171 873585.0 224.106857 1913740.0 228.079971 50803.0 230.095779 312394.0 232.075424 2083508.0 234.090149 34837.0 240.079178 51310.0 242.096832 79329.0 243.104202 271688.0 244.075455 41247.0 244.111786 44638.0 246.09111 2055168.0 250.085831 523394.0 255.116531 88089.0 256.111176 40567.0 257.083405 146436.0 257.120514 87442.0 258.091187 1653399.0 258.126312 138768.0 262.086792 28592.0 267.103607 86611.0 270.09137 107989.0 271.098511 132620.0 272.106415 167604.0 272.143127 447141.0 276.101349 253559.0 276.137848 258097.0 280.112762 31516.0 282.126953 184544.0 284.107727 43113.0 285.113739 123037.0 290.153442 23341.0 300.137756 3309510.0 318.148346 10455669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116638 PEPMASS=316.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(O)=Nc1cccc(C=CC(=O)c2ccccc2)c1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-13-21(24)22-19-12-8-9-17(16-19)14-15-20(23)18-10-6-4-7-11-18/h2-16H,1H3,(H,22,24)/b3-2+,13-5+,15-14+ INCHIAUX=BTDSMOAKJWXTOF-SXNMHBTQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116638 SCANS=14204 65.039093 15425.0 67.007347 2026.0 68.099327 2015.0 80.590691 2136.0 84.109329 2227.0 85.11911 2105.0 93.034447 30330.0 112.985733 2878.0 119.050056 4685.0 125.416397 2397.0 136.220306 2531.0 192.082077 24055.0 194.097626 13797.0 212.040497 3197.0 222.09256 115753.0 237.078293 2725.0 246.09259 5456.0 261.08078 10684.0 266.083496 2932.0 266.990753 2479.0 307.684967 3001.0 316.134247 377131.0 540.888123 2362.0 562.082031 2665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116639 PEPMASS=340.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(O)=Nc1cccc(C=CC(=O)c2ccccc2)c1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-13-21(24)22-19-12-8-9-17(16-19)14-15-20(23)18-10-6-4-7-11-18/h2-16H,1H3,(H,22,24)/b3-2+,13-5+,15-14+ INCHIAUX=BTDSMOAKJWXTOF-SXNMHBTQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116639 SCANS=14205 61.592731 11949.0 63.227638 13273.0 73.942574 12723.0 90.801102 13352.0 109.777634 12355.0 118.637657 13122.0 244.296051 12041.0 248.230865 13681.0 339.118713 14740.0 340.130402 35922052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116640 PEPMASS=362.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl](2E,4E)hexa-2,4-dienamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(O)=Nc1cccc(C=CC(=O)c2ccccc2)c1 INCHI=InChI=1S/C21H19NO2/c1-2-3-5-13-21(24)22-19-12-8-9-17(16-19)14-15-20(23)18-10-6-4-7-11-18/h2-16H,1H3,(H,22,24)/b3-2+,13-5+,15-14+ INCHIAUX=BTDSMOAKJWXTOF-SXNMHBTQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116640 SCANS=14206 51.97065 2749.0 59.909229 2822.0 65.039124 21472.0 92.386421 2647.0 93.034401 23737.0 118.657593 2657.0 119.050209 12782.0 127.98175 2083.0 142.954132 2148.0 188.805115 2479.0 192.081436 22472.0 194.098465 13194.0 196.077011 3502.0 204.081207 3161.0 209.368057 8698.0 221.419662 2520.0 222.092468 127131.0 222.116302 5274.0 246.093018 4748.0 261.079376 12368.0 266.08316 3086.0 276.536865 2376.0 316.134094 455826.0 362.176361 12650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116641 PEPMASS=396.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1cccc(I)c1)NCC2 INCHI=InChI=1S/C17H18INO2/c1-20-15-9-11-6-7-19-17(14(11)10-16(15)21-2)12-4-3-5-13(18)8-12/h3-5,8-10,17,19H,6-7H2,1-2H3 INCHIAUX=UCNGFMBKTSQSLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116641 SCANS=14207 55.01828 7495.0 59.729488 4910.0 65.038963 148761.0 65.252411 4064.0 66.046768 238869.0 70.8825 4218.0 73.772758 3719.0 73.98909 4405.0 75.044167 40881.0 75.154121 3860.0 78.046631 30442.0 79.054459 73847.0 81.033546 5024.0 81.070236 6470.0 89.033737 4161.0 89.038651 163924.0 90.046494 896544.0 91.054298 750461.0 92.010094 4178.0 93.033684 8599.0 93.057587 6994.0 93.069817 7669.0 94.041443 18024.0 94.065323 10632.0 95.049156 19624.0 103.054222 56366.0 104.049393 20095.0 104.061951 17389.0 105.033363 8596.0 105.069687 96910.0 106.065521 8817.0 107.048943 106986.0 108.056808 8468.0 108.080849 26103.0 108.992073 4439.0 109.064827 65886.0 110.03653 8387.0 115.054161 316817.0 116.062202 21883.0 117.057121 41988.0 117.069008 3746.0 118.041092 29597.0 118.064934 94286.0 118.073723 8005.0 119.049057 328077.0 120.043999 5386.0 120.056892 7728.0 121.02829 10577.0 121.052498 25066.0 121.064621 67821.0 122.03627 18157.0 122.06031 5789.0 122.072319 9047.0 123.043968 7830.0 124.051659 4929.0 125.059357 9828.0 128.049911 4478.0 128.062241 16223.0 129.069748 4839.0 130.064835 64794.0 131.049011 176630.0 131.072632 90946.0 132.044281 57142.0 132.056778 49465.0 133.052963 11997.0 133.064606 77746.0 134.059967 59330.0 134.072723 68844.0 135.043701 83113.0 135.067825 50590.0 135.08049 29622.0 136.052032 49177.0 136.075607 366116.0 137.047226 25456.0 137.059357 154912.0 138.067429 23478.0 141.069901 23366.0 144.056931 9023.0 146.059891 227655.0 147.045242 29700.0 147.067535 111924.0 148.051743 18487.0 148.075623 32158.0 149.059875 46665.0 150.067413 337955.0 151.061523 9205.0 151.075195 230483.0 152.061798 24738.0 152.083023 34150.0 153.069672 46358.0 154.077621 9030.0 155.085083 6187.0 160.051956 8827.0 160.075256 67033.0 161.059998 102212.0 161.083237 254522.0 162.054596 14978.0 162.067657 41912.0 162.090317 7912.0 162.519379 4811.0 163.062912 10167.0 164.070419 3564313.0 165.05452 10119.0 165.070053 215411.0 165.090927 561453.0 166.077408 207064.0 167.085205 108667.0 168.057434 7716.0 169.064545 5102.0 169.101212 48918.0 175.076096 10683.0 176.070084 8924.0 177.068649 50496.0 178.077194 366764.0 179.094147 2778379.0 180.093994 7614.0 181.064529 73607.0 181.100937 170447.0 182.072556 75969.0 183.080231 36897.0 189.070145 26783.0 190.076752 61506.0 191.08522 239364.0 192.102966 41706.0 193.064346 48864.0 193.101288 21311.0 194.072388 928575.0 195.080002 133784.0 196.088135 18969.0 197.095825 156936.0 200.7957 4381.0 205.064529 88545.0 206.072601 215120.0 206.094482 10259.0 207.079865 110957.0 208.088058 281822.0 208.110733 9634.0 209.095795 1618454.0 210.067841 43490.0 210.089111 6495.0 211.075104 27470.0 216.950592 3515108.0 219.079453 63303.0 220.089142 6662.0 221.095734 1077415.0 222.067139 111522.0 222.089828 9780.0 223.074615 20515.0 224.083221 94446.0 225.090637 173840.0 231.961288 139161.0 235.074966 7364.0 236.082489 42404.0 237.090515 743743.0 238.09845 80553.0 239.106216 267122.0 240.113831 72929.0 240.950363 170194.0 251.082397 8283.0 251.10611 489689.0 252.113998 1215636.0 257.975708 32275.0 258.08783 4684.0 268.133392 34041.0 269.14093 16636.0 272.103973 22244.0 282.088135 6106.0 284.104889 8091.0 290.965698 8228.0 292.983398 6188.0 303.973938 25454.0 304.982422 61721.0 308.974976 7263.0 316.982452 8198.0 320.977203 50525.0 322.99176 6723.0 331.968201 19421.0 332.97583 191084.0 334.993347 10609.0 346.99054 35417.0 347.999634 251312.0 348.97113 37547.0 353.001526 57538.0 363.989838 61797.0 365.001923 53040.0 367.018005 275663.0 367.070587 8846.0 377.001709 10060.0 379.018036 1146201.0 396.044678 6230098.0 398.098969 5739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116642 PEPMASS=395.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1cccc(I)c1)NCC2 INCHI=InChI=1S/C17H18INO2/c1-20-15-9-11-6-7-19-17(14(11)10-16(15)21-2)12-4-3-5-13(18)8-12/h3-5,8-10,17,19H,6-7H2,1-2H3 INCHIAUX=UCNGFMBKTSQSLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116642 SCANS=14208 75.600769 2969.0 86.614273 2634.0 104.32901 3478.0 126.393059 3006.0 130.064911 4833.0 144.080658 3731.0 146.060455 3342.0 158.03862 2844.0 160.073669 2865.0 169.075928 3320.0 174.054703 4394.0 176.069977 16170.0 177.073181 18248.0 181.612808 3150.0 193.084396 3117.0 194.091858 4451.0 197.114014 3360.0 204.079498 6835.0 205.084885 3680.0 206.091675 3450.0 207.098633 13100.0 209.081573 4726.0 210.086716 32366.0 217.08815 28264.0 218.095932 27610.0 219.102142 3427.0 222.087448 6275.0 223.094803 25733.0 224.102798 33269.0 225.10997 44915.0 230.095978 50193.0 231.104248 64360.0 232.074646 21123.0 232.113098 23218.0 237.110123 42554.0 238.08165 6486.0 243.102448 4753.0 246.091141 23092.0 247.098831 94060.0 248.105927 4209.0 251.088669 15965.0 252.098969 4296.0 253.104172 17182.0 255.087128 5024.0 256.091553 44224.0 260.10553 5315.0 261.112427 3763.0 262.122375 77069.0 267.121368 20366.0 268.090973 13289.0 268.126099 5047.0 269.100403 5179.0 270.074249 4340.0 271.08017 11129.0 274.123199 10528.0 283.086548 4991.0 284.086761 51641.0 285.096588 22049.0 289.132416 12288.0 291.14856 19881.0 300.118042 518281.0 319.989899 4157.0 320.995148 15380.0 322.002899 3214.0 322.142883 15182.0 332.995178 5753.0 335.138367 78367.0 336.990723 5807.0 348.990479 4358.0 350.003326 35555.0 351.00647 247637.0 353.150482 3510.0 363.007019 56971.0 363.978943 6370.0 364.987244 67637.0 365.520447 4071.0 365.993622 172336.0 376.985413 6748.0 377.997589 38071.0 379.001404 670905.0 380.009186 132051.0 395.032715 2129327.0 672.974487 3377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116643 PEPMASS=367.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-{[4-(2-furylcarbonyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccco4)CC3)c2c1 INCHI=InChI=1S/C21H22N2O4/c1-2-15-5-6-18-17(12-15)16(13-20(24)27-18)14-22-7-9-23(10-8-22)21(25)19-4-3-11-26-19/h3-6,11-13H,2,7-10,14H2,1H3 INCHIAUX=LFHNVTKRYWORIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116643 SCANS=14209 51.023811 2910.0 53.002769 3250.0 53.552052 2467.0 55.030239 2854.0 55.977161 2730.0 56.050091 3650.0 60.286129 2807.0 68.049957 27061.0 69.057663 10910.0 69.105232 2302.0 69.455276 2453.0 71.060913 3661.0 72.044632 3535.0 72.977226 2366.0 73.957687 2530.0 83.013 13974.0 83.060638 50395.0 84.068459 35077.0 91.054359 20452.0 92.382378 3966.0 95.012939 1741136.0 97.076187 12839.0 98.08345 3660.0 103.054604 5902.0 108.044472 15478.0 111.055763 9500.0 116.061729 3790.0 117.070137 5511.0 118.65934 3081.0 119.049316 4719.0 119.085564 5230.0 120.04438 3540.0 128.062302 20919.0 129.06987 15950.0 131.08551 57187.0 133.06514 4033.0 136.039688 6880.0 137.047287 3777.0 138.054962 153701.0 141.070129 21275.0 143.085693 17883.0 144.057007 10564.0 152.571762 2693.0 153.070267 3751.0 157.977036 3560.0 159.080414 310135.0 164.070602 175312.0 173.097061 4225.0 175.075653 76136.0 179.082077 15258.0 185.096176 4252.0 187.075531 25704.0 193.096252 5382.0 200.107101 4277.0 202.121765 4832.0 213.091049 4200.0 225.090515 19158.0 230.117538 31926.0 252.101929 3519.0 253.085785 11885.0 255.150391 20334.0 271.14328 18511.0 280.096893 16807.0 299.13858 51152.0 317.149719 21523.0 324.122925 175940.0 339.169312 13221.0 347.835724 2702.0 367.165039 1043632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116644 PEPMASS=389.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-{[4-(2-furylcarbonyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccco4)CC3)c2c1 INCHI=InChI=1S/C21H22N2O4/c1-2-15-5-6-18-17(12-15)16(13-20(24)27-18)14-22-7-9-23(10-8-22)21(25)19-4-3-11-26-19/h3-6,11-13H,2,7-10,14H2,1H3 INCHIAUX=LFHNVTKRYWORIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116644 SCANS=14210 52.354382 2374.0 74.72847 2509.0 103.079353 2084.0 107.248207 2174.0 127.691643 2922.0 136.213928 3344.0 168.886108 2515.0 181.447815 3059.0 201.064072 3431.0 251.410217 2597.0 269.613373 2591.0 389.146851 1611227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116645 PEPMASS=367.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccccc4F)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23FN2O2/c1-16-6-7-19-18(13-22(26)27-21(19)12-16)15-25-10-8-24(9-11-25)14-17-4-2-3-5-20(17)23/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=TVICGAPIQYLZDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116645 SCANS=14211 56.049961 151069.0 57.013859 33051.0 57.05777 18860.0 58.065559 25982.0 59.029621 9334.0 60.545769 4470.0 63.023472 28993.0 64.017487 3739.0 68.049873 38479.0 69.045303 5438.0 70.065422 47108.0 71.060806 43893.0 71.073311 18230.0 72.080933 6814.0 81.057312 8655.0 82.052818 6169.0 83.029373 435812.0 83.060593 1568341.0 84.068443 169053.0 85.076172 280715.0 86.084099 7008.0 87.092369 6714.0 89.038521 34195.0 91.054161 20712.0 97.076042 738488.0 98.083641 19918.0 99.091843 29686.0 105.069817 20305.0 107.029091 6006.0 108.036423 6664.0 109.044762 16193048.0 115.054398 8379.0 117.058617 4450.0 117.069511 31604.0 118.065247 20370.0 118.669144 5480.0 119.085457 17745.0 121.064827 9153.0 122.052544 62744.0 122.072792 19283.0 123.059868 6643.0 129.069809 18520.0 130.06488 6479.0 131.085068 65488.0 133.044907 6412.0 135.060181 6771.0 136.055786 24197.0 137.063477 8894.0 138.070953 102435.0 143.085266 8013.0 144.080063 7258.0 145.064651 391484.0 146.061142 5964.0 146.072647 33176.0 146.096725 10770.0 147.080414 46291.0 148.055206 18817.0 149.063446 8229.0 150.071106 89435.0 152.086853 1061626.0 157.064774 23440.0 157.090118 5504.0 158.072098 16906.0 159.08046 181012.0 160.051575 9387.0 160.076614 5652.0 161.059143 39577.0 162.071091 14772.0 162.090942 6567.0 163.098801 120785.0 164.086426 37287.0 165.081894 24558.0 170.095993 20564.0 171.064804 4686.0 171.080612 9556.0 172.051804 17218.0 173.059555 75655.0 173.083069 20569.0 173.108124 38998.0 174.067368 88360.0 174.091125 55908.0 175.074448 44608.0 184.074707 8381.0 185.059769 6552.0 186.053497 8291.0 186.091537 28445.0 187.074585 31854.0 187.099579 9791.0 188.069672 8304.0 188.106766 328808.0 191.097961 27493.0 192.105225 21873.0 193.113556 83268.0 194.121643 27626.0 197.05983 6161.0 200.070435 28555.0 200.105759 5355.0 201.078125 27697.0 202.086655 54729.0 203.09375 76490.0 210.583771 4100.0 212.06958 17859.0 213.080353 7680.0 214.086075 92191.0 215.092865 19338.0 216.101639 1409186.0 225.105637 6454.0 226.085892 17311.0 228.101761 38513.0 229.13176 34502.0 240.100555 9613.0 253.102661 29995.0 255.111969 19835.0 257.128082 132992.0 258.135803 205004.0 281.096191 6146.0 367.180939 9156871.0 369.009125 5289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116646 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccccc4F)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23FN2O2/c1-16-6-7-19-18(13-22(26)27-21(19)12-16)15-25-10-8-24(9-11-25)14-17-4-2-3-5-20(17)23/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=TVICGAPIQYLZDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116646 SCANS=14212 53.525799 2297.0 86.096878 2311.0 88.364143 2324.0 88.678482 2434.0 95.591057 2582.0 136.219696 2424.0 369.268646 2842.0 389.163086 149354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116647 PEPMASS=417.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(4-methoxyphenyl)-1,3-dimethyl-8-(2-pyridylmethyl)-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccn2)cc1 INCHI=InChI=1S/C22H20N6O3/c1-25-19-18(20(29)26(2)22(25)30)28-13-17(14-7-9-16(31-3)10-8-14)27(21(28)24-19)12-15-6-4-5-11-23-15/h4-11,13H,12H2,1-3H3 INCHIAUX=UBCRRGWRFBTMRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116647 SCANS=14213 65.039001 37520.0 66.046883 25555.0 67.041946 3509.0 69.044991 13279.0 73.951683 3227.0 80.049782 35684.0 91.054153 4681.0 92.049629 46354.0 93.057411 935987.0 96.044228 6653.0 97.039284 3874.0 107.047684 18530.0 109.050499 4315.0 110.06002 137233.0 112.506866 3809.0 117.057167 7656.0 121.064728 85150.0 130.065201 4325.0 131.060333 15600.0 133.053192 5659.0 133.064667 20258.0 134.059952 13713.0 136.074814 3169.0 143.060425 5686.0 145.063431 3279.0 145.075699 14655.0 146.059921 22147.0 147.067795 19660.0 148.075714 5392.0 152.045578 5666.0 156.054962 4019.0 158.058777 27725.0 158.071609 17193.0 159.067963 4348.0 160.075836 4986.0 172.063354 5800.0 173.070297 28898.0 174.079514 4415.0 179.072433 4651.0 180.080688 25534.0 184.050201 5120.0 185.083145 3434.0 188.081467 13429.0 189.088989 5883.0 197.082291 13609.0 198.065491 37778.0 199.073624 130347.0 199.094452 5837.0 200.081223 76226.0 201.065903 6767.0 201.088623 3375.0 207.068192 7732.0 208.075592 257210.0 209.082748 29108.0 210.066849 13282.0 210.09079 27572.0 211.07373 21011.0 212.082138 7931.0 213.08992 69877.0 214.097824 3722.0 216.076965 3437.0 222.092712 23566.0 223.074539 7540.0 223.099091 207353.0 224.045074 7394.0 224.06781 3705.0 224.107178 16504.0 225.07692 182862.0 226.060287 6877.0 228.075317 22567.0 237.102646 26370.0 239.06813 93746.0 239.092712 95800.0 240.077515 13857.0 240.100204 305080.0 241.084641 22536.0 248.080551 7432.0 248.106552 7585.0 249.104004 6777.0 251.067505 7334.0 251.116531 6315.0 253.071701 385174.0 253.105515 28554.0 259.097473 5604.0 262.09903 3721.0 263.103516 10623.0 264.113037 34944.0 267.087341 55840.0 268.095123 656623.0 274.097626 14195.0 275.093781 4569.0 276.10257 30820.0 281.103027 35144.0 282.098206 21958.0 291.124084 87706.0 295.104675 12746.0 296.112061 6773.0 300.126801 3533.0 303.123932 18196.0 310.092804 289920.0 316.119965 3953.0 317.126923 15152.0 323.09967 17553.0 324.108612 18708.0 325.116333 422060.0 328.12323 5374.0 332.149719 131363.0 338.12442 45684.0 345.119659 24953.0 360.144562 49631.0 375.962128 3314.0 385.138794 15376.0 390.973633 4244.0 402.143677 5224.0 417.166229 2649597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116648 PEPMASS=439.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(4-methoxyphenyl)-1,3-dimethyl-8-(2-pyridylmethyl)-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccn2)cc1 INCHI=InChI=1S/C22H20N6O3/c1-25-19-18(20(29)26(2)22(25)30)28-13-17(14-7-9-16(31-3)10-8-14)27(21(28)24-19)12-15-6-4-5-11-23-15/h4-11,13H,12H2,1-3H3 INCHIAUX=UBCRRGWRFBTMRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116648 SCANS=14214 66.203873 2318.0 80.384903 2343.0 85.87532 2770.0 92.3778 2453.0 101.454468 2149.0 104.283241 2335.0 117.178192 2525.0 118.64872 2952.0 122.064163 2387.0 439.148743 254085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116649 PEPMASS=415.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-(4-methoxyphenyl)-1,3-dimethyl-8-(2-pyridylmethyl)-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccn2)cc1 INCHI=InChI=1S/C22H20N6O3/c1-25-19-18(20(29)26(2)22(25)30)28-13-17(14-7-9-16(31-3)10-8-14)27(21(28)24-19)12-15-6-4-5-11-23-15/h4-11,13H,12H2,1-3H3 INCHIAUX=UBCRRGWRFBTMRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116649 SCANS=14215 55.792721 2618.0 66.009201 5113.0 75.740997 2645.0 82.409897 3564.0 85.145447 2245.0 92.388969 4804.0 98.100754 2648.0 99.243118 2602.0 101.526382 2833.0 104.297127 2730.0 109.602722 2901.0 110.698776 2518.0 118.029869 24035.0 136.038925 17865.0 140.842514 2877.0 148.95668 2786.0 178.037323 23599.0 179.057663 14040.0 193.060577 117209.0 201.741333 2788.0 204.052368 29430.0 207.069092 11359.0 237.077927 5417.0 265.073059 12006.0 273.078247 5742.0 278.913818 5271.0 294.099121 5047.0 300.090607 5895.0 307.070587 13594.0 314.106079 15137.0 321.086029 4358.0 322.094604 465249.0 328.085297 22105.0 342.097687 10750.0 343.106293 12870.0 355.794525 2884.0 357.110779 5654.0 371.126038 35465.0 383.12616 6438.0 384.098511 11790.0 385.104675 47516.0 398.119324 4007.0 399.121246 131204.0 400.128998 272035.0 415.152557 778690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116650 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Desmethoxyyangonin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=Cc2ccccc2)oc(=O)c1 INCHI=InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ INCHIAUX=DKKJNZYHGRUXBS-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116650 SCANS=14216 53.039131 4368.0 55.01886 2999.0 65.039131 6722.0 68.997437 197135.0 69.033913 11275.0 69.109444 3029.0 71.049522 3516.0 73.948608 3234.0 91.054329 44259.0 92.371529 4262.0 95.04921 40901.0 96.578873 2832.0 99.043983 4698.0 102.216171 2580.0 103.054131 381780.0 105.033737 2983.0 105.069763 5448.0 108.020592 11677.0 113.96376 3213.0 115.054123 106142.0 116.062088 13461.0 117.069679 29123.0 121.064743 3057.0 123.043587 4928.0 125.023216 17511.0 127.05442 4280.0 128.061905 66317.0 129.069763 68721.0 130.077408 12489.0 131.049088 1224652.0 140.062073 23080.0 141.069748 879312.0 142.077682 25943.0 143.0495 3423.0 143.085175 34364.0 144.057098 13480.0 145.064407 35816.0 152.061859 158664.0 153.069763 125087.0 154.077438 9976.0 155.048767 125438.0 155.060532 13227.0 155.0849 28689.0 157.064819 11339.0 158.072021 33645.0 159.080643 6515.0 165.069626 33644.0 166.078003 4237.0 168.032852 3774.0 168.056732 286156.0 169.064621 290632.0 170.071945 31991.0 173.09581 78832.0 179.048035 94271.0 181.064789 14472.0 183.080246 168934.0 185.059433 20838.0 186.0672 234181.0 187.075363 6215.0 196.051697 18315.0 197.059479 79001.0 201.090698 403288.0 211.075134 43691.0 229.085602 2232956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116651 PEPMASS=251.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Desmethoxyyangonin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=Cc2ccccc2)oc(=O)c1 INCHI=InChI=1S/C14H12O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-10H,1H3/b8-7+ INCHIAUX=DKKJNZYHGRUXBS-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116651 SCANS=14217 51.90517 1902.0 51.946152 2424.0 56.965199 5005.0 58.375771 2217.0 95.04908 2430.0 98.984016 26079.0 99.255524 2113.0 131.001724 3389.0 135.08075 2996.0 136.210236 2582.0 141.069641 2496.0 157.973999 2280.0 169.064041 42255.0 169.07785 2609.0 190.064453 4385.0 199.069061 12790.0 203.935242 2385.0 209.942429 2416.0 223.075424 3627.0 227.954956 4428.0 251.067322 256524.0 251.10524 26649.0 269.078125 4487.0 292.093781 2816.0 345.624359 2531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116652 PEPMASS=300.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenylpropyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(C)c2ccccc2)cc1OC INCHI=InChI=1S/C18H21NO3/c1-13(14-7-5-4-6-8-14)12-19-18(20)15-9-10-16(21-2)17(11-15)22-3/h4-11,13H,12H2,1-3H3,(H,19,20) INCHIAUX=IPFGKIZLLKODSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116652 SCANS=14218 51.023628 4746.0 53.036789 2756.0 53.039181 21638.0 57.642441 2417.0 65.039093 42510.0 66.046921 13325.0 66.746941 3098.0 68.997551 16065.0 69.033997 12113.0 77.038986 6741.0 79.054611 123810.0 81.033707 7548.0 81.070236 25303.0 82.041603 6266.0 82.403526 4671.0 86.065582 3278.0 87.384697 3412.0 91.054489 3548125.0 92.025887 5460.0 92.382736 3359.0 94.041428 62520.0 95.049423 18179.0 96.057404 6515.0 98.036331 23001.0 105.033409 13142.0 105.045563 4734.0 107.049088 49067.0 108.056877 20115.0 109.028458 80986.0 109.064987 67249.0 111.007942 18252.0 119.085609 145198.0 121.028473 12395.0 122.036247 79399.0 124.052017 916691.0 125.059891 6609.0 126.031174 53180.0 133.065643 4045.0 136.219528 3557.0 139.075424 603164.0 141.055069 13187.0 154.026138 4180.0 155.070526 87786.0 162.090836 11546.0 164.070435 7279.0 165.054718 2926992.0 180.334305 3291.0 182.081284 39670.0 300.159271 2011654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116653 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenylpropyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(C)c2ccccc2)cc1OC INCHI=InChI=1S/C18H21NO3/c1-13(14-7-5-4-6-8-14)12-19-18(20)15-9-10-16(21-2)17(11-15)22-3/h4-11,13H,12H2,1-3H3,(H,19,20) INCHIAUX=IPFGKIZLLKODSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116653 SCANS=14219 65.760193 2308.0 101.276909 2466.0 118.670357 2834.0 123.063248 2795.0 179.12149 2650.0 204.84668 2491.0 266.957367 2336.0 316.34259 2598.0 322.141113 1781885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116654 PEPMASS=330.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(9-methyl-5,6,7-trihydropyrazolo[1,5-c]quinazolin-6-yl)chromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2n(n1)C(c1coc3ccccc3c1=O)Nc1ccccc1-2 INCHI=InChI=1S/C20H15N3O2/c1-12-10-17-13-6-2-4-8-16(13)21-20(23(17)22-12)15-11-25-18-9-5-3-7-14(18)19(15)24/h2-11,20-21H,1H3 INCHIAUX=CCTOSKRZCADIPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116654 SCANS=14220 60.332298 28715.0 60.542339 24229.0 65.038918 106748.0 77.039047 132768.0 81.033836 38788.0 88.285812 25199.0 89.038887 29920.0 90.420578 26647.0 91.054237 2527451.0 95.049004 224480.0 103.054024 702990.0 104.303673 30985.0 105.044617 41503.0 115.054024 35906.0 116.049072 372821.0 117.056664 26564.0 119.048866 52102.0 121.028214 383020.0 128.049118 409377.0 128.061661 296815.0 129.06958 544355.0 130.064606 136638.0 131.04921 50840.0 142.051926 36030.0 142.06488 59034.0 143.060333 673689.0 146.059952 261342.0 147.043777 46100760.0 154.064941 880308.0 155.05867 58848.0 155.072723 1357398.0 156.080521 4327167.0 157.07576 914868.0 167.059189 22897.0 167.072632 520990.0 169.062683 576151.0 169.076324 100056.0 180.081192 30383.0 181.087997 38395.0 182.096069 42624.0 183.078308 97153.0 183.44014 42760.0 184.086624 110106144.0 184.73616 59177.0 193.075439 47359.0 208.086609 226765.0 209.841934 54453.0 210.102097 898192.0 248.06897 27872.0 257.105804 139413.0 286.085999 48696.0 289.09726 97094.0 300.106934 27397.0 313.089355 87574.0 314.102692 179595.0 315.096191 103278.0 328.107422 850677.0 329.112885 38558.0 330.122681 50511624.0 331.684174 25307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116655 PEPMASS=352.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(9-methyl-5,6,7-trihydropyrazolo[1,5-c]quinazolin-6-yl)chromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2n(n1)C(c1coc3ccccc3c1=O)Nc1ccccc1-2 INCHI=InChI=1S/C20H15N3O2/c1-12-10-17-13-6-2-4-8-16(13)21-20(23(17)22-12)15-11-25-18-9-5-3-7-14(18)19(15)24/h2-11,20-21H,1H3 INCHIAUX=CCTOSKRZCADIPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116655 SCANS=14221 57.405071 2858.0 58.32864 2965.0 82.414398 2534.0 92.394279 2980.0 92.400726 2435.0 104.310379 2747.0 118.680878 2436.0 134.480133 2881.0 149.22818 2178.0 206.096191 2947.0 289.121826 2905.0 338.65799 3420.0 352.10498 2476611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116656 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-15-9-17(22-3)16(21-2)8-13(15)18(14)19/h4-10H,1-3H3 INCHIAUX=YHXIOAVHEXKZCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116656 SCANS=14222 53.039001 3653.0 62.79353 3377.0 65.038727 4159.0 78.046303 5935.0 79.054443 5535.0 82.473633 3619.0 84.959877 13129.0 91.049171 4553.0 91.05455 82001.0 92.025513 5904.0 95.049393 39091.0 103.054367 3727.0 105.033577 3343.0 105.069443 3879.0 107.049232 40239.0 108.057114 83979.0 109.028648 14279.0 110.036011 16523.0 118.041679 37997.0 119.049042 25599.0 121.028572 15110.0 121.064873 340294.0 122.036247 5808.0 123.043907 19652.0 125.059723 65444.0 132.056808 42712.0 133.028061 6031.0 133.064957 50040.0 135.044464 28215.0 136.014755 4868.0 136.05162 4273.0 137.023315 20030.0 137.588547 4304.0 138.06691 3612.0 146.059998 5388.0 147.044022 30628.0 148.051865 40600.0 149.023453 40703.0 149.059967 48982.0 151.038864 6084.0 151.075699 64404.0 152.04689 28113.0 153.054413 68033.0 153.069839 31026.0 154.026428 46205.0 154.202637 4270.0 155.085526 7443.0 157.064529 7007.0 165.018646 6734.0 165.054214 20295.0 165.069839 21536.0 167.033203 5064.0 167.08548 7234.0 168.056854 5392.0 169.064148 14544.0 171.080246 22276.0 175.039261 31937.0 176.046982 17146.0 177.054779 4237.0 180.04129 25167.0 181.049194 56824.0 181.064987 59935.0 182.020233 29986.0 182.072739 53847.0 183.029068 41494.0 183.080383 55049.0 185.094696 5858.0 190.025482 4547.0 191.032944 4767.0 192.042328 4488.0 192.91069 5554.0 195.08017 48315.0 196.088364 36606.0 197.059494 21022.0 197.095398 26254.0 198.052078 304908.0 199.075729 86627.0 202.860733 3731.0 209.059219 35420.0 210.069153 61269.0 211.075287 213386.0 212.046143 7932.0 212.083252 7590.0 213.091064 378189.0 214.098618 27715.0 223.03833 5338.0 223.07518 18248.0 224.083755 48492.0 225.053879 13509.0 225.091019 52849.0 226.062057 22834.0 226.098846 166502.0 227.07016 188075.0 227.10788 5014.0 228.078171 38007.0 237.054916 75531.0 238.062057 16530.0 239.070267 315532.0 240.078308 113421.0 241.085953 362095.0 242.093781 152517.0 244.074173 12502.0 251.070343 41604.0 252.077866 66605.0 253.049713 18347.0 253.08551 39011.0 254.057449 61724.0 254.093552 196203.0 255.06517 236658.0 256.073151 4281.0 257.117096 670390.0 265.049561 49453.0 266.055603 5032.0 267.065979 51312.0 267.097412 6572.0 268.072937 5510.0 269.080688 1198782.0 270.053192 13811.0 270.088165 267363.0 279.065369 12384.0 280.073364 24465.0 281.048065 8592.0 281.080841 61797.0 282.05246 44664.0 282.087585 14470.0 283.060272 213906.0 284.067902 330506.0 285.113617 7107.0 295.059753 8315.0 295.095673 5101.0 296.997498 13995.0 297.075684 1794173.0 298.083435 629554.0 313.106873 6690554.0 314.545441 4633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116657 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1 INCHI=InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-15-9-17(22-3)16(21-2)8-13(15)18(14)19/h4-10H,1-3H3 INCHIAUX=YHXIOAVHEXKZCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116657 SCANS=14223 60.053131 2413.0 60.466171 2174.0 71.505089 2585.0 79.266457 2613.0 82.425652 3056.0 88.974991 2336.0 89.672791 2157.0 114.086014 2600.0 131.015228 2287.0 136.252228 2438.0 335.088928 1717790.0 353.101562 4547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116658 PEPMASS=295.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116658 SCANS=14224 50.01561 6649.0 51.023392 20576.0 53.03899 27886.0 54.06562 3808.0 54.591949 3329.0 55.01825 3793.0 65.473862 4141.0 68.997276 21547.0 71.464363 3318.0 75.023262 15521.0 77.038834 48434.0 79.054443 305713.0 80.773033 3758.0 81.033813 5424.0 89.038658 71318.0 91.054268 159020.0 93.069878 183880.0 95.049118 24749.0 101.038254 6533.0 103.054062 174676.0 105.033493 33871.0 105.069763 605360.0 111.765717 3597.0 115.054031 17615.0 118.649422 4532.0 119.048843 16542.0 120.055328 4936.0 121.064598 232151.0 123.080391 19578.0 129.033325 3783778.0 131.048904 21918.0 133.028351 6279.0 136.2052 3108.0 139.074631 7170.0 147.043823 453182.0 149.059509 2422922.0 149.25592 4273.0 152.061249 15355.0 165.054871 12172.0 165.069534 40219.0 166.077087 35419.0 167.069702 5597.0 167.085114 88172.0 173.023163 184092.0 178.077377 124272.0 179.084961 16019.0 180.092636 31355.0 181.100723 23983.0 185.390747 4816.0 189.070511 6517.0 189.838654 3760.0 190.077972 27413.0 191.033249 20442.0 192.092972 5984.0 193.10083 106302.0 195.080139 182547.0 195.115921 23058.0 202.077988 14108.0 203.084488 28612.0 204.091476 4462.0 205.064941 8247.0 205.100616 45053.0 206.071991 28228.0 207.079651 13400.0 208.087753 68185.0 209.095444 37242.0 215.085052 4012.0 218.072723 14691.0 221.095688 275118.0 223.111755 19036.0 225.090729 4855.0 229.554688 3670.0 233.095398 17455.0 234.066498 27410.0 237.090546 14995.0 248.084656 6468.0 249.090439 398335.0 251.106232 79798.0 253.084747 6031.0 262.060913 6952.0 265.08783 4769.0 277.085236 1910798.0 293.79071 4589.0 295.095825 6459213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116659 PEPMASS=293.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116659 SCANS=14225 51.21508 3192.0 52.791821 2791.0 63.723721 3066.0 66.750038 4016.0 68.995361 4799.0 79.385017 3148.0 82.408569 3499.0 84.28183 3455.0 92.386993 2973.0 92.995529 30378.0 101.03965 6064979.0 119.050148 7504.0 130.992905 5791.0 137.060562 3395.0 142.99263 4955.0 145.029617 41580.0 150.539307 3307.0 158.467972 3302.0 175.758331 3784.0 189.724609 3287.0 205.10144 7139.0 210.452927 6669.0 210.4758 3918.0 221.097198 114559.0 234.066879 3213.0 242.986374 20131.0 249.092239 3496159.0 268.444763 3273.0 280.071808 4209.0 292.983215 116630.0 293.082062 313467.0 303.232117 3527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116660 PEPMASS=317.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116660 SCANS=14226 59.82859 2144.0 60.531319 2491.0 66.735031 2593.0 92.367973 3655.0 93.533577 2393.0 122.268517 2642.0 157.955414 2350.0 176.710571 2163.0 196.296478 2270.0 198.896393 2238.0 218.665131 2394.0 317.077637 662109.0 335.08728 9429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116661 PEPMASS=587.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116661 SCANS=14227 101.039711 780989.0 107.811592 2979.0 109.494873 2972.0 145.029144 4211.0 157.98439 3168.0 221.097229 17018.0 249.091995 458222.0 277.020782 3065.0 293.081909 310387.0 378.745941 3147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116662 PEPMASS=295.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116662 SCANS=14228 51.023651 6384.0 53.03923 15970.0 61.011292 13649.0 66.736313 3093.0 68.997627 4611.0 77.038963 5718.0 79.021858 10375.0 79.050056 3098.0 79.054611 77280.0 82.38781 4102.0 89.038963 15572.0 91.054428 45051.0 92.366203 3158.0 93.070183 54215.0 95.049606 6705.0 103.054298 44945.0 105.033768 4503.0 105.061981 5210.0 105.069962 147825.0 114.15374 2855.0 115.054939 3224.0 116.017853 2771.0 121.064911 56312.0 123.080582 3408.0 129.033615 967304.0 139.07547 3306.0 147.044067 122197.0 149.05983 650188.0 155.644379 2530.0 157.950485 3236.0 163.008286 2634.0 165.070694 5719.0 166.077591 5304.0 167.085648 27505.0 173.023682 50831.0 174.985428 19745.0 178.077774 29312.0 179.086197 3541.0 180.093613 6250.0 181.10202 3975.0 185.376923 3414.0 190.077927 6337.0 192.095734 2765.0 193.101135 23093.0 195.080887 40598.0 203.086609 4426.0 204.093796 3074.0 205.102051 5764.0 206.072189 4440.0 208.089035 20613.0 209.096237 4965.0 221.095993 81888.0 223.111954 4243.0 234.987762 43530.0 249.090927 90390.0 251.107162 21128.0 253.085693 4389.0 277.085663 510620.0 290.27771 2705.0 295.096313 1886519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116663 PEPMASS=293.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(6,8-dimethyl-4-oxochromen-2-yl)benzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1 INCHI=InChI=1S/C18H14O4/c1-10-7-11(2)17-14(8-10)15(19)9-16(22-17)12-5-3-4-6-13(12)18(20)21/h3-9H,1-2H3,(H,20,21) INCHIAUX=VHPPWHOLBHVFAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116663 SCANS=14229 55.051289 2296.0 62.87653 1994.0 71.944618 2344.0 79.957161 133943.0 80.96489 13571.0 81.952927 5237.0 82.399483 2704.0 101.03968 919147.0 118.655579 3087.0 145.029999 3300.0 156.955261 10834.0 209.923065 8659.0 221.097214 26125.0 249.091965 675683.0 274.880524 35856.0 292.892578 11943.0 293.082062 60851.0 293.179535 144995.0 316.845673 3050.0 437.443604 2841.0 448.059204 2624.0 598.164612 2547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116664 PEPMASS=313.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[3-(2-(3-pyridyl)piperidyl)prop-1-ynyl]cycloheptan-1-ol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1(C#CCN2CCCCC2c2cccnc2)CCCCCC1 INCHI=InChI=1S/C20H28N2O/c23-20(11-4-1-2-5-12-20)13-8-16-22-15-6-3-10-19(22)18-9-7-14-21-17-18/h7,9,14,17,19,23H,1-6,10-12,15-16H2 INCHIAUX=QIUQYYZJIZDBNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116664 SCANS=14230 53.039021 7211.0 55.05468 55643.0 56.049938 7330.0 60.448139 2814.0 65.038948 34265.0 67.054573 274162.0 68.049881 15381.0 69.057838 3562.0 69.070137 29028.0 70.065338 28721.0 73.440224 3181.0 79.054428 302393.0 80.04966 156818.0 81.057991 3264.0 81.070084 138657.0 82.06546 36749.0 83.072937 7537.0 84.080818 19050.0 84.95961 5452.0 91.054291 1005571.0 92.049522 131943.0 92.06208 26615.0 93.057587 25137.0 93.069893 148278.0 94.065079 131282.0 95.049171 5978.0 95.072884 6947.0 95.085609 40296.0 96.080818 6371.0 98.096153 18225.0 103.054123 19052.0 105.069794 727739.0 106.064934 88080.0 106.077553 4407.0 107.072617 13218.0 107.085327 79261.0 108.080704 31166.0 109.10099 14405.0 115.053917 16857.0 117.057228 74399.0 117.06929 23330.0 118.064911 473239.0 119.073013 32477.0 119.08474 25179.0 120.08062 280379.0 121.088387 20122.0 122.096184 17323.0 123.104279 3683.0 129.069565 20453.0 130.06488 66937.0 131.0728 43976.0 131.085358 81385.0 132.080627 126245.0 133.075439 5444.0 133.089279 9032.0 133.1008 99209.0 134.09639 105936.0 134.108109 12374.0 135.10405 24443.0 135.11673 39969.0 136.111923 7431.0 144.080429 66200.0 145.088165 3796.0 146.096207 155710.0 147.091385 6555.0 147.103973 12071.0 148.11174 72431.0 149.023148 16042.0 149.119522 58920.0 150.127487 46268.0 155.085632 3730.0 156.080765 10962.0 158.096207 23908.0 160.111557 12601.0 161.107025 241636.0 162.127502 75380.0 163.122635 287765.0 164.143356 20061.0 170.096771 5470.0 171.090576 5184.0 172.111984 4240.0 173.106949 22292.0 174.127533 6539.0 175.122543 205898.0 176.1427 75675.0 177.151093 28477.0 184.112076 5560.0 185.107956 5503.0 188.142685 6171.0 192.909836 3657.0 195.116089 4777.0 198.128204 25881.0 199.12262 66782.0 201.138367 24070.0 202.158569 37787.0 212.14296 27238.0 213.138382 5900.0 216.174286 17701.0 238.157852 12292.0 241.169434 5640.0 248.899445 3523.0 250.154922 3045.0 253.169418 18008.0 266.188843 7381.0 268.205566 15826.0 278.189972 6961.0 295.216125 535156.0 300.444824 3100.0 313.226654 2833400.0 611.614197 3535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116665 PEPMASS=295.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[3-(2-(3-pyridyl)piperidyl)prop-1-ynyl]cycloheptan-1-ol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1(C#CCN2CCCCC2c2cccnc2)CCCCCC1 INCHI=InChI=1S/C20H28N2O/c23-20(11-4-1-2-5-12-20)13-8-16-22-15-6-3-10-19(22)18-9-7-14-21-17-18/h7,9,14,17,19,23H,1-6,10-12,15-16H2 INCHIAUX=QIUQYYZJIZDBNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116665 SCANS=14231 50.01553 3205.0 50.938229 2634.0 50.94149 2828.0 53.003029 3038.0 53.03915 19616.0 55.054661 38427.0 56.0499 13210.0 57.95652 2791.0 65.038803 38301.0 67.05455 198619.0 68.049896 4860.0 69.070023 10251.0 69.464043 3280.0 69.46933 2867.0 70.06546 42508.0 77.038658 4112.0 79.05442 277317.0 80.049652 846699.0 81.070038 40685.0 82.065239 17242.0 82.415817 3276.0 83.07309 4844.0 84.080917 98719.0 91.054237 1009066.0 92.049454 165980.0 92.061974 4856.0 92.396004 3449.0 93.057259 55948.0 93.069901 105567.0 94.065063 124260.0 95.049171 5536.0 95.085541 62111.0 96.080833 6737.0 98.096313 113428.0 98.102913 5725.0 102.566116 2924.0 103.054008 42015.0 104.304207 4278.0 105.069748 808903.0 106.064987 103796.0 107.072777 18760.0 107.08532 27634.0 108.080566 21346.0 110.060051 20074.0 115.054367 23009.0 116.061913 16412.0 117.057121 39151.0 117.069649 29584.0 118.064957 151740.0 118.076851 12698.0 118.673424 3834.0 119.072853 39808.0 119.085136 5553.0 120.080589 1160604.0 121.088577 12769.0 122.096184 7160.0 123.104179 3966.0 128.061798 6148.0 129.06955 47357.0 130.065079 63611.0 130.076553 5975.0 131.073059 29092.0 131.085464 135606.0 132.080612 100637.0 133.07782 3436.0 133.088608 21690.0 133.101074 117097.0 133.111786 5096.0 134.096268 72280.0 135.10498 6323.0 135.11673 22158.0 141.069824 5588.0 143.073013 11020.0 143.085434 12657.0 144.080429 50932.0 145.088654 4037.0 145.101151 3709.0 146.096161 103415.0 147.091934 5602.0 147.103943 22176.0 148.111786 85455.0 149.119781 20327.0 150.127457 20800.0 154.06459 3707.0 154.077637 4296.0 155.085251 13569.0 156.080048 22980.0 157.075623 11723.0 157.08847 4876.0 157.101257 4771.0 158.095764 25564.0 160.112106 19900.0 161.106888 36026.0 162.127487 43873.0 163.122482 103493.0 163.136505 4543.0 164.143814 4441.0 165.13855 4475.0 167.085876 4999.0 168.080856 12263.0 169.101196 6679.0 170.096283 35704.0 172.112061 4967.0 173.10733 13533.0 174.128174 14718.0 175.122589 245073.0 176.143051 16895.0 177.151321 5654.0 180.078903 4223.0 182.096161 18927.0 183.116989 5104.0 184.112244 18882.0 185.106842 12940.0 186.128296 3809.0 188.143234 18382.0 194.095261 5168.0 195.116638 18551.0 196.11171 13413.0 197.132599 20875.0 198.127274 162843.0 199.122482 95664.0 201.13829 43614.0 202.158524 40032.0 212.143082 95474.0 214.156555 4402.0 216.174149 228808.0 223.438522 3465.0 226.159119 5447.0 227.15332 7118.0 236.143173 5841.0 237.138947 7764.0 238.15892 53544.0 240.173798 5342.0 241.169601 3948.0 250.029266 3462.0 251.17868 5948.0 252.174393 25300.0 266.189911 52000.0 267.184875 4935.0 268.205048 155492.0 278.189667 35883.0 280.192444 5219.0 293.200653 5441.0 295.216064 2808877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116666 PEPMASS=315.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=progesterone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 INCHIAUX=RJKFOVLPORLFTN-LEKSSAKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116666 SCANS=14232 53.039021 6356.0 55.018429 14914.0 55.05468 3833.0 59.294621 2942.0 59.454769 3256.0 66.732437 3238.0 67.054588 52627.0 69.033661 3551.0 69.070213 44087.0 70.914597 2873.0 71.049622 19258.0 79.049278 5128.0 79.050697 4421.0 79.054459 180134.0 81.070084 188284.0 82.386261 3677.0 83.049278 91617.0 85.064934 52011.0 91.05426 45027.0 92.364311 3739.0 93.069923 72164.0 95.049088 5387.0 95.085564 95360.0 97.064812 2063369.0 100.814529 2977.0 104.271881 3422.0 105.069878 68510.0 107.049271 11193.0 107.085327 60549.0 109.064774 1867373.0 109.10144 29383.0 111.080513 5309.0 117.069733 16292.0 119.085487 68594.0 121.065071 19543.0 121.101051 51435.0 123.080292 194794.0 123.116722 5064.0 125.095596 3255.0 129.070084 7384.0 131.085449 48096.0 133.100952 53367.0 135.116898 18953.0 137.096024 20750.0 143.085678 17639.0 144.09375 3733.0 145.101181 70663.0 145.977448 3175.0 147.116638 42449.0 149.096191 13690.0 149.132889 13047.0 151.112122 6464.0 155.085663 13413.0 157.101242 30503.0 159.116776 57704.0 161.06575 3080.0 161.132278 28436.0 163.111816 26149.0 163.14798 3913.0 169.10112 6829.0 171.116714 37034.0 173.132568 37659.0 175.148163 5870.0 177.127243 23736.0 181.101593 5406.0 183.116669 17252.0 185.132126 17930.0 187.110413 3953.0 187.148102 20572.0 189.127747 13372.0 189.16275 4787.0 197.132462 13018.0 199.14772 13184.0 201.163712 14972.0 209.133041 5063.0 211.147293 6748.0 213.16272 20571.0 215.143402 6180.0 215.179825 13383.0 223.148071 13251.0 227.17894 10410.0 229.158112 5614.0 233.190521 6704.0 237.161484 3836.0 239.179581 17603.0 241.15889 4705.0 245.190216 5049.0 253.194321 6106.0 255.181564 3555.0 255.210648 26435.0 269.192078 3518.0 273.220276 15573.0 279.210602 32770.0 297.220642 134638.0 315.231354 1699931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116667 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NCCc2c(C)[nH]c3ccccc23)c1 INCHI=InChI=1S/C19H20N2O2/c1-13-16(17-8-3-4-9-18(17)21-13)10-11-20-19(22)14-6-5-7-15(12-14)23-2/h3-9,12,21H,10-11H2,1-2H3,(H,20,22) INCHIAUX=XHPSHYLWRJMRPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116667 SCANS=14233 52.088669 4357.0 53.039089 6825.0 55.054569 15650.0 55.5322 4164.0 60.396141 3593.0 65.038986 12994.0 68.026077 74667.0 68.997353 7621.0 71.381889 3382.0 77.038971 9092.0 79.01815 46684.0 79.054367 53710.0 80.049339 4365.0 81.033577 17136.0 83.049088 17892.0 91.049583 3834.0 91.054398 70770.0 92.025673 75868.0 92.057716 14666.0 92.227379 3767.0 92.374237 3813.0 94.041031 4256.0 95.049057 42640.0 96.020332 6047.0 99.596603 4128.0 103.0532 3743.0 105.044617 14287.0 107.04892 53049.0 109.06472 43539.0 111.044083 18326.0 115.054207 47200.0 117.057251 73021.0 117.069679 125371.0 118.065208 4940.0 118.644501 3445.0 125.059662 516246.0 129.069809 6522.0 130.065079 128316.0 131.072968 24101.0 131.085419 115488.0 132.080521 25087.0 135.044037 2264045.0 135.054535 134501.0 136.047134 8846.0 137.048874 4947.0 141.069656 90062.0 142.064743 8573.0 143.072906 2144928.0 146.096603 16543.0 148.076202 5806.0 152.070557 30589.0 156.080994 34678.0 157.088287 74298.0 158.096359 14282593.0 161.154144 4176.0 178.086182 191039.0 207.10173 6954.0 209.11676 5558.0 209.921082 6526.0 218.09198 6348.0 219.100296 14430.0 221.080902 6779.0 222.087051 15186.0 233.081543 8032.0 234.089432 71313.0 235.094406 270987.0 236.103958 45770.0 237.10994 78873.0 261.073853 8911.0 262.085724 21560.0 263.089233 175064.0 263.120483 7821.0 265.141602 20963.0 274.122803 15930.0 279.08493 5479.0 280.096588 6783.0 281.098663 39495.0 292.132721 63214.0 309.131195 63918.0 309.161041 692618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116668 PEPMASS=331.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NCCc2c(C)[nH]c3ccccc23)c1 INCHI=InChI=1S/C19H20N2O2/c1-13-16(17-8-3-4-9-18(17)21-13)10-11-20-19(22)14-6-5-7-15(12-14)23-2/h3-9,12,21H,10-11H2,1-2H3,(H,20,22) INCHIAUX=XHPSHYLWRJMRPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116668 SCANS=14234 55.04232 2498.0 69.433983 2634.0 69.985321 2461.0 73.220901 2560.0 84.959511 2959.0 98.984032 14389.0 102.419701 2354.0 103.269913 2461.0 136.206161 2585.0 187.114624 2441.0 188.364899 2554.0 276.616211 2848.0 331.141266 1825411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116669 PEPMASS=307.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NCCc2c(C)[nH]c3ccccc23)c1 INCHI=InChI=1S/C19H20N2O2/c1-13-16(17-8-3-4-9-18(17)21-13)10-11-20-19(22)14-6-5-7-15(12-14)23-2/h3-9,12,21H,10-11H2,1-2H3,(H,20,22) INCHIAUX=XHPSHYLWRJMRPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116669 SCANS=14235 57.583351 2519.0 66.746407 2656.0 68.9953 2987.0 73.954643 2601.0 81.618134 2514.0 92.995697 9265.0 93.685677 2922.0 95.157944 2505.0 102.956917 23540.0 104.292397 2601.0 116.996078 2664.0 118.657372 2440.0 120.401451 2458.0 130.066452 16336.0 130.992798 2695.0 144.082748 8535.0 148.040497 4580.0 150.056229 608344.0 154.992783 4693.0 156.081192 3373.0 159.492798 2658.0 175.371582 2314.0 192.989716 3580.0 209.907791 9614.0 216.989746 17322.0 220.984909 4757.0 242.986572 47216.0 266.986572 43959.0 286.991547 16493.0 306.986053 11725.0 307.145477 1304653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116670 PEPMASS=353.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NCCc2c(C)[nH]c3ccccc23)c1 INCHI=InChI=1S/C19H20N2O2/c1-13-16(17-8-3-4-9-18(17)21-13)10-11-20-19(22)14-6-5-7-15(12-14)23-2/h3-9,12,21H,10-11H2,1-2H3,(H,20,22) INCHIAUX=XHPSHYLWRJMRPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116670 SCANS=14236 50.10186 2345.0 55.193501 2794.0 68.995377 3955.0 82.483597 2595.0 87.925117 2967.0 92.38884 2825.0 92.995667 2739.0 102.94886 11287.0 103.920013 5498.0 111.006317 2331.0 118.992928 2440.0 120.961922 2812.0 142.991638 2320.0 146.938751 5141.0 148.95697 9718.0 150.056091 52062.0 157.757629 2453.0 190.929565 3312.0 211.035858 3403.0 213.237579 2245.0 216.944763 3763.0 216.989517 9429.0 220.68045 2762.0 224.856476 2556.0 266.985687 13334.0 280.941132 2625.0 307.145325 118142.0 308.388062 2359.0 332.979645 12757.0 352.985413 14244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116671 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)COc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-14-4-7-16(8-5-14)24-13-19(21)20-11-10-15-6-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21) INCHIAUX=BOVXJVBRSGHPBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116671 SCANS=14237 53.03912 11472.0 65.038857 9283.0 66.0466 2969.0 67.054581 3342.0 68.479652 2385.0 71.169891 2488.0 79.054413 84265.0 86.542831 2724.0 89.591713 2413.0 91.054314 51366.0 93.069946 39193.0 95.049454 2578.0 98.984016 3343.0 103.054077 72889.0 104.061852 11925.0 105.069702 206214.0 107.048958 34649.0 107.085327 5361.0 109.064499 10230.0 109.079597 2990.0 117.069847 2691.0 118.041191 35339.0 119.049004 23793.0 119.058762 4513.0 120.056824 26781.0 121.055008 5636.0 121.064568 104307.0 122.072289 16007.0 123.080139 4374.0 131.048782 11145.0 131.072189 6322.0 132.056702 3297.0 133.06459 135888.0 134.072403 127107.0 135.043762 88961.0 135.08017 70262.0 137.059021 2822.0 137.095795 3436.0 146.072739 5098.0 147.067352 15732.0 147.079483 3441.0 148.075775 3127.0 149.05928 30345.0 150.067276 598290.0 151.075195 6230.0 162.091064 21990.0 164.082718 25854.0 165.090775 1472656.0 177.090286 11150.0 179.094391 3179.0 194.116745 39958.0 206.094574 9039.0 209.537064 3271.0 248.755905 3643.0 257.231323 3311.0 261.504425 2876.0 298.141357 4206.0 312.158844 10006.0 313.143463 11138.0 330.012421 4913.0 330.168976 242680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116672 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)COc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-14-4-7-16(8-5-14)24-13-19(21)20-11-10-15-6-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21) INCHIAUX=BOVXJVBRSGHPBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116672 SCANS=14238 51.749989 2152.0 59.103329 2230.0 81.231056 2413.0 81.776947 2174.0 85.632294 2356.0 109.591614 2409.0 130.630981 2340.0 139.686874 2673.0 152.405991 2624.0 230.042862 2669.0 235.258392 2911.0 253.012787 2439.0 337.12854 3326.0 352.151062 1248126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116673 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)COc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-14-4-7-16(8-5-14)24-13-19(21)20-11-10-15-6-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21) INCHIAUX=BOVXJVBRSGHPBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116673 SCANS=14239 52.597832 2521.0 57.4543 2095.0 61.987801 5133.0 67.462677 2417.0 92.400223 2355.0 107.050003 3720.0 121.029137 4572.0 121.065712 361591.0 137.060211 3451.0 147.045029 100762.0 152.048126 2442.0 164.07196 24264.0 191.945221 4067.0 209.597183 5037.0 220.697876 2452.0 231.979568 2656.0 328.155243 223028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116674 PEPMASS=374.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenoxy)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)COc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-14-4-7-16(8-5-14)24-13-19(21)20-11-10-15-6-9-17(22-2)18(12-15)23-3/h4-9,12H,10-11,13H2,1-3H3,(H,20,21) INCHIAUX=BOVXJVBRSGHPBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116674 SCANS=14240 56.4487 2154.0 73.978119 2314.0 104.32177 2438.0 138.175812 2184.0 164.907898 2330.0 203.981094 2616.0 328.153473 2489.0 354.462952 2321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116675 PEPMASS=283.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(indan-5-yloxymethyl)-4-methoxybenzaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1COc1ccc2c(c1)CCC2 INCHI=InChI=1S/C18H18O3/c1-20-18-8-5-13(11-19)9-16(18)12-21-17-7-6-14-3-2-4-15(14)10-17/h5-11H,2-4,12H2,1H3 INCHIAUX=UMKDOEKYAAWKDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116675 SCANS=14241 53.039082 25402.0 55.018391 3744.0 56.96534 2824.0 64.548477 2697.0 65.039009 50038.0 65.233727 2439.0 67.054741 24701.0 77.039337 3399.0 78.04689 3636.0 79.054718 10997.0 84.960007 5567.0 91.054489 1262823.0 92.057693 3679.0 92.371323 4093.0 93.070084 330596.0 95.049423 13370.0 103.054329 4287.0 105.070213 10331.0 106.041542 15182.0 107.049538 6094.0 109.065063 35800.0 117.070053 13336.0 118.642128 2500.0 119.049263 427501.0 119.085571 92044.0 121.064873 135003.0 124.051964 13948.0 129.06987 4859.0 132.056732 4547.0 133.064835 53693.0 134.03627 24293.0 135.044296 13995.0 136.203979 3280.0 137.059814 109891.0 144.080582 2803.0 147.05719 57793.0 147.080505 766642.0 149.059814 1857520.0 150.065964 5897.0 152.046936 44632.0 157.962311 3444.0 185.937866 2839.0 208.884949 3248.0 241.882706 3278.0 268.071136 3013.0 283.13028 31174.0 283.224823 3493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116676 PEPMASS=305.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(indan-5-yloxymethyl)-4-methoxybenzaldehyde CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1COc1ccc2c(c1)CCC2 INCHI=InChI=1S/C18H18O3/c1-20-18-8-5-13(11-19)9-16(18)12-21-17-7-6-14-3-2-4-15(14)10-17/h5-11H,2-4,12H2,1H3 INCHIAUX=UMKDOEKYAAWKDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116676 SCANS=14242 59.997532 2714.0 71.264374 2153.0 84.959862 14776.0 92.373444 3081.0 104.277573 3060.0 112.104874 2796.0 136.20015 3944.0 136.812592 2587.0 155.046738 108499.0 156.054596 395905.0 172.050171 2970.0 174.06572 3783.0 197.080765 15313.0 207.576523 10607.0 258.880768 5025.0 266.521606 2731.0 276.896851 2889.0 305.114624 2192039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116677 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-2'-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1O INCHI=InChI=1S/C16H12O4/c1-19-12-8-4-3-7-11(12)16-15(18)14(17)10-6-2-5-9-13(10)20-16/h2-9,18H,1H3 INCHIAUX=NOPCFBOJEWSFKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116677 SCANS=14243 50.015629 4396.0 51.023361 7030.0 53.039139 24034.0 62.238762 3202.0 65.038971 36548.0 66.742958 3936.0 67.054642 4530.0 68.654617 3313.0 77.038658 25028.0 78.046799 6734.0 79.054527 256926.0 81.033592 14874.0 88.58976 3623.0 89.039146 4124.0 91.054359 263888.0 92.025833 7392.0 92.380707 3478.0 93.033562 19821.0 93.070061 39373.0 94.041397 23203.0 95.049156 92059.0 98.036179 4338.0 104.283417 4090.0 105.033524 947420.0 106.041252 15010.0 106.76223 4331.0 107.049133 5233918.0 107.336563 4050.0 108.056686 42206.0 109.064873 14106.0 111.043861 7367.0 119.04895 14223.0 120.020683 3492.0 121.028419 1284451.0 121.064659 121809.0 123.043701 16393.0 124.051758 13052.0 133.028427 980737.0 134.036224 74580.0 135.043991 590323.0 138.031342 4470.0 142.077362 4526.0 148.051254 6214.0 151.038956 288740.0 152.061218 25780.0 153.069839 49167.0 153.441025 3484.0 155.084778 6021.0 160.015594 17479.0 165.069809 76298.0 167.085464 20929.0 169.06488 15237.0 170.072708 42888.0 178.026245 52479.0 180.056564 4597.0 181.064713 226305.0 182.072296 22246.0 183.080826 15302.0 185.096039 39479.0 193.065033 3955.0 195.080276 28468.0 197.059891 49836.0 198.067703 62870.0 208.051208 5947.0 209.059647 276520.0 210.066971 20460.0 212.084183 3356.0 213.090881 186821.0 223.074951 6115.0 225.054245 166321.0 226.062256 146021.0 236.046783 35987.0 237.054367 1962086.0 240.07756 49137.0 241.085022 20183.0 253.049393 87798.0 254.057053 240938.0 262.8573 4252.0 269.080475 6252041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116678 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-2'-methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1oc2ccccc2c(=O)c1O INCHI=InChI=1S/C16H12O4/c1-19-12-8-4-3-7-11(12)16-15(18)14(17)10-6-2-5-9-13(10)20-16/h2-9,18H,1H3 INCHIAUX=NOPCFBOJEWSFKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116678 SCANS=14244 50.525478 2390.0 56.965881 2729.0 58.589989 2249.0 62.68301 2266.0 109.996063 2399.0 123.665062 2809.0 291.062378 3359484.0 309.072418 19071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116679 PEPMASS=378.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karakoline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O INCHI=InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19-,20+,21+,22-/m1/s1 INCHIAUX=HKQZUYOVMYOFIT-ZSXQYPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116679 SCANS=14245 53.039089 3999.0 55.018341 4509.0 55.054691 5005.0 55.75021 3290.0 56.049919 123562.0 58.065601 982603.0 58.212219 3895.0 59.049511 7575.0 60.081379 4259.0 61.028831 97188.0 65.038849 5066.0 67.054527 64901.0 69.033371 3965.0 69.057602 9181.0 69.070061 19127.0 70.065514 21332.0 71.012993 33780.0 71.049469 83940.0 72.081093 317547.0 79.054497 78484.0 81.070137 95737.0 82.065422 49146.0 82.395157 6409.0 83.049316 6673.0 84.080978 180724.0 85.065041 15312.0 86.096687 20593.0 89.023041 9118.0 91.054314 177184.0 93.063309 4769.0 93.069946 147428.0 94.065109 7661.0 95.049248 29539.0 95.085587 83555.0 96.080856 18638.0 97.064781 3995.0 98.096413 433199.0 101.06028 4088.0 103.038757 43065.0 103.053993 7061.0 104.280243 3815.0 105.069832 153612.0 107.048897 38886.0 107.085449 79839.0 108.080307 7970.0 109.064743 31891.0 109.101067 42327.0 110.096367 264102.0 111.104111 8208.0 112.112122 22175.0 115.054314 5140.0 117.069763 75356.0 118.646446 4200.0 119.049141 34352.0 119.085541 85692.0 121.064522 39720.0 121.101334 32534.0 122.096283 105631.0 123.04393 45408.0 123.080307 25139.0 123.103928 8872.0 124.112053 318504.0 125.059677 8421.0 125.119629 35308.0 126.127663 64379.0 128.061981 9599.0 129.069672 92628.0 131.085495 127708.0 132.952942 4921.0 133.06459 24228.0 133.101212 111313.0 135.080017 28450.0 135.116928 38316.0 136.111877 7169.0 136.200729 4521.0 137.059647 94028.0 139.074966 5274.0 140.106644 4581.0 141.069916 29129.0 142.077682 8882.0 143.085464 144691.0 145.065079 5897.0 145.101028 144820.0 147.080139 16761.0 147.116669 62971.0 148.111816 16008.0 149.060364 7032.0 149.096222 7593.0 149.132217 5020.0 150.128113 8814.0 151.075241 7582.0 153.068939 4494.0 155.085693 60184.0 157.064438 9278.0 157.100739 124666.0 159.080322 20835.0 159.116669 70892.0 161.096085 20700.0 161.132294 33659.0 162.127213 22208.0 163.074768 9333.0 163.134827 6900.0 165.070099 5495.0 166.076752 6185.0 167.085007 36107.0 169.101089 85390.0 171.080139 26826.0 171.116455 85044.0 173.095795 20045.0 173.132706 48086.0 174.827713 4037.0 175.148102 8573.0 177.091141 4128.0 179.085327 23767.0 180.092514 7760.0 181.10083 86712.0 182.109467 6432.0 183.116806 97431.0 185.095459 35031.0 185.132309 79575.0 187.111298 9493.0 187.148743 5780.0 188.142975 7630.0 189.127396 4194.0 189.149643 8769.0 190.158752 28140.0 191.16716 15536.0 192.174179 6292.0 193.101471 36646.0 194.108627 18503.0 195.116882 62038.0 196.12265 6485.0 197.094498 4652.0 197.13205 56734.0 199.111771 22633.0 199.148224 99790.0 201.126572 16175.0 203.10611 6464.0 205.100998 16746.0 206.108734 5590.0 207.116547 33854.0 208.124115 5402.0 209.096405 7497.0 209.132355 92628.0 211.111893 5941.0 211.148376 42562.0 213.126373 8323.0 213.16301 8254.0 214.1595 5574.0 215.145096 5613.0 216.173996 20416.0 217.100037 4748.0 218.108139 4858.0 219.116653 9244.0 220.124954 5935.0 221.131546 24686.0 223.112152 3852.0 223.147324 30788.0 225.12764 15793.0 225.163605 31423.0 227.142746 127204.0 232.123581 7666.0 235.148254 23465.0 237.162766 41957.0 239.143478 6127.0 239.178848 21397.0 241.15596 6057.0 245.153748 23796.0 247.148041 27095.0 249.163681 21892.0 253.158707 35676.0 253.186127 4327.0 255.172867 8560.0 258.223419 5039.0 259.169098 54067.0 265.156921 32149.0 267.17215 30015.0 269.188751 24332.0 281.188568 19176.0 282.220123 8746.0 283.168152 8473.0 284.201508 4816.0 285.184082 16267.0 292.205383 9098.0 297.183777 17266.0 299.19928 16026.0 300.194458 30664.0 300.232025 35506.0 310.215973 140869.0 313.214203 4802.0 314.210938 34441.0 314.246002 38328.0 318.20575 4739.0 324.229492 9092.0 328.22641 395949.0 332.220673 116444.0 332.263428 7317.0 342.242432 316400.0 360.252655 3487555.0 378.263275 8847762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116680 PEPMASS=360.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Karakoline CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O INCHI=InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19-,20+,21+,22-/m1/s1 INCHIAUX=HKQZUYOVMYOFIT-ZSXQYPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116680 SCANS=14246 50.471169 2948.0 55.054642 3323.0 56.049919 21903.0 58.06562 173589.0 61.028881 17318.0 67.05471 16089.0 69.057716 2928.0 69.070213 4932.0 70.065483 5115.0 71.013107 3273.0 71.049538 15860.0 71.054008 2500.0 72.081123 67973.0 79.054466 20333.0 81.070168 22157.0 82.065392 6486.0 82.189049 2470.0 82.403122 3633.0 84.081093 29159.0 85.02858 4964.0 86.096649 4788.0 91.05442 31081.0 93.069946 28009.0 95.049187 9949.0 95.08577 11430.0 96.080887 5943.0 98.096458 77224.0 105.069939 24687.0 105.956329 2723.0 107.04911 5223.0 107.085587 13245.0 108.081383 3771.0 109.064774 3661.0 109.101051 3751.0 110.096519 29688.0 112.112038 2707.0 117.069702 20951.0 118.659683 3975.0 119.085617 19083.0 121.065086 3634.0 121.102364 2656.0 122.095909 28775.0 124.111816 44261.0 125.120163 3509.0 126.127617 5611.0 129.069717 23853.0 130.077667 3363.0 131.085464 23910.0 133.064575 5100.0 133.101089 11134.0 135.116974 5413.0 136.112335 4991.0 137.060181 10304.0 141.070053 13066.0 143.08548 33631.0 145.101151 24223.0 147.0802 3853.0 147.117035 5510.0 148.111832 3918.0 150.128189 10647.0 151.136246 3919.0 155.085541 23324.0 157.101318 20167.0 159.080948 4272.0 159.116943 18126.0 161.096466 4872.0 167.085663 13932.0 169.101791 17059.0 171.080704 3660.0 171.117126 12192.0 173.133194 6081.0 179.085114 4279.0 180.095917 3956.0 181.101395 12991.0 183.117264 17805.0 185.096146 5883.0 185.132675 13941.0 193.101212 4519.0 194.155258 3291.0 195.117325 16432.0 197.133118 11085.0 199.11525 3116.0 199.148651 12161.0 201.127457 3168.0 207.117355 6754.0 208.169846 12492.0 208.962006 9869.0 209.132858 11142.0 211.149338 5975.0 223.15007 3308.0 225.127853 3530.0 227.144913 9490.0 230.152496 3426.0 237.162964 5854.0 238.327621 3297.0 243.194443 2901.0 249.163605 2693.0 259.169678 3244.0 270.18692 5861.0 271.195679 4416.0 282.222107 6054.0 284.201599 3421.0 288.197174 3615.0 297.146393 3123.0 300.196045 14569.0 300.23291 3462.0 302.211273 4599.0 310.217682 18883.0 314.247498 22760.0 316.190796 4583.0 324.197693 4768.0 328.226837 111836.0 332.221405 6382.0 336.917908 3143.0 342.203552 52285.0 342.244354 26992.0 360.215759 164060.0 360.254822 1657600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116681 PEPMASS=397.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[3-methoxy-4-(3-methylbutoxy)phenyl]methylene}-3-oxobenzo[b]furan-5- carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCCC(C)C)c(OC)c1)O2 INCHI=InChI=1S/C23H24O6/c1-14(2)9-10-28-19-7-5-15(11-20(19)26-3)12-21-22(24)17-13-16(23(25)27-4)6-8-18(17)29-21/h5-8,11-14H,9-10H2,1-4H3/b21-12+ INCHIAUX=SUSDWZDEMREDRH-CIAFOILYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116681 SCANS=14247 58.37167 2572.0 74.058243 2456.0 87.381203 2437.0 91.05439 4715.0 95.049156 4780.0 98.461319 2428.0 104.308098 3701.0 105.069527 6350.0 119.012703 6585.0 121.028717 5489.0 121.064522 6135.0 123.044128 23479.0 134.036224 197836.0 135.043579 3064.0 136.015091 6837.0 149.05954 13814.0 151.039169 15369.0 152.061966 14255.0 156.080322 3369.0 165.017761 33154.0 165.069672 14898.0 167.085892 10325.0 168.056625 2838.0 173.022705 4542.0 175.039368 4065.0 178.077286 11091.0 179.033829 243909.0 180.056152 9826.0 181.064835 5725.0 191.032852 2817.0 192.056198 4638.0 193.064026 4031.0 195.080261 17012.0 196.052124 5935.0 197.059097 11958.0 202.499741 2852.0 205.049149 41637.0 207.042587 3613.0 208.051865 15795.0 211.042404 3567.0 211.074829 6736.0 212.046631 3417.0 218.058548 5277.0 223.075531 13814.0 224.046616 3752.0 225.054398 6617.0 235.037582 19849.0 236.046844 18670.0 237.05394 4893.0 239.069351 59475.0 240.077148 4654.0 249.05481 3020.0 251.069916 6010.0 252.04158 16589.0 253.048248 6293.0 255.065155 45473.0 256.071747 14582.0 263.034851 4534.0 266.057098 16636.0 267.06485 326544.0 268.037476 12235.0 279.064972 3997.0 280.035675 4481.0 281.044586 23488.0 281.07782 4298.0 283.059143 12617.0 284.03125 71970.0 284.067688 28983.0 286.046204 4156.0 294.053436 11509.0 295.059753 318062.0 298.045502 6576.0 309.075989 4844.0 311.054382 148565.0 312.062408 150286.0 326.075684 13106.0 327.085754 626500.0 379.104401 4287.0 397.164215 646747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116682 PEPMASS=396.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[3-methoxy-4-(3-methylbutoxy)phenyl]methylene}-3-oxobenzo[b]furan-5- carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCCC(C)C)c(OC)c1)O2 INCHI=InChI=1S/C23H24O6/c1-14(2)9-10-28-19-7-5-15(11-20(19)26-3)12-21-22(24)17-13-16(23(25)27-4)6-8-18(17)29-21/h5-8,11-14H,9-10H2,1-4H3/b21-12+ INCHIAUX=SUSDWZDEMREDRH-CIAFOILYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116682 SCANS=14248 56.173031 2315.0 71.08609 3140.0 105.033287 3857.0 114.778954 2686.0 133.028275 15762.0 136.245728 4043.0 143.454147 2941.0 148.051758 55270.0 158.551834 2633.0 165.018112 23130.0 168.056961 2642.0 179.033707 14705.0 195.04451 3356.0 211.075211 3943.0 221.059082 3500.0 227.071671 4714.0 239.070145 4436.0 243.240524 3893.0 255.064987 84807.0 266.057037 24116.0 267.06369 21115.0 268.074188 4709.0 279.065125 23874.0 280.072388 3012.0 282.052734 14804.0 283.059753 248690.0 294.051514 4369.0 295.059967 194017.0 297.075043 6472.0 298.083008 5598.0 300.061646 26965.0 309.075317 248102.0 310.04657 101825.0 311.054321 62766.0 325.07019 478508.0 326.078033 748594.0 396.156219 166342.0 647.281128 3362.0 750.86499 2950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116683 PEPMASS=331.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3-amino-6-iminoxanthen-9-yl)benzoic acid, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 INCHI=InChI=1S/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,22H2,(H,23,24) INCHIAUX=UPZKDDJKJWYWHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116683 SCANS=14249 50.756649 2143.0 51.28595 2032.0 51.71743 1826.0 53.669182 2042.0 55.934879 27856.0 65.659233 2826.0 92.049652 2363.0 92.377327 2505.0 98.984009 21122.0 104.289513 3321.0 104.746513 2370.0 157.975845 3785.0 176.988098 2527.0 189.970566 3705.0 194.974701 4341.0 207.981018 4129.0 263.970642 5452.0 270.090027 16828.0 285.102692 28143.0 286.08606 11580.0 287.11731 169407.0 307.960388 12758.0 313.097351 18408.0 314.078247 17544.0 331.107025 1367523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116684 PEPMASS=353.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3-amino-6-iminoxanthen-9-yl)benzoic acid, chloride CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1 INCHI=InChI=1S/C20H14N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,22H2,(H,23,24) INCHIAUX=UPZKDDJKJWYWHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116684 SCANS=14250 52.244968 1989.0 52.401459 2105.0 64.8564 2398.0 92.372452 3149.0 104.280083 3257.0 170.691666 2510.0 202.266861 2308.0 246.722015 2672.0 353.088593 528217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116685 PEPMASS=300.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(methylethyl)phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(C)C)cc1OC INCHI=InChI=1S/C18H21NO3/c1-12(2)14-7-5-6-8-15(14)19-18(20)13-9-10-16(21-3)17(11-13)22-4/h5-12H,1-4H3,(H,19,20) INCHIAUX=INFLSNZEUOITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116685 SCANS=14251 51.023579 4421.0 53.03907 48384.0 55.018501 3407.0 58.377041 3177.0 65.038887 11973.0 66.04673 13214.0 68.99736 14797.0 69.034187 4458.0 77.039047 3191.0 79.018227 3676.0 79.054413 91439.0 81.033813 6422.0 81.070107 17374.0 82.041748 4525.0 91.054047 3925.0 92.026207 2948.0 92.049477 108479.0 92.378181 4495.0 94.041351 40179.0 95.049263 20445.0 98.036163 16831.0 102.640427 3100.0 105.033737 5232.0 105.044838 4894.0 107.049004 49551.0 108.057007 4135.0 109.02829 60923.0 109.06459 42539.0 111.007492 17956.0 120.044189 141013.0 121.028503 4569.0 122.036003 60502.0 124.051758 855040.0 126.031013 44605.0 129.989639 3137.0 130.498901 3525.0 134.09639 6637.0 137.023117 4063.0 139.075165 373544.0 141.054489 7221.0 144.080612 86438.0 155.069931 65470.0 162.090454 6365.0 165.054398 2886845.0 178.724213 3029.0 252.004807 3401.0 258.047882 4487.0 258.111969 766365.0 300.15863 1266141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116686 PEPMASS=322.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(methylethyl)phenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(C)C)cc1OC INCHI=InChI=1S/C18H21NO3/c1-12(2)14-7-5-6-8-15(14)19-18(20)13-9-10-16(21-3)17(11-13)22-4/h5-12H,1-4H3,(H,19,20) INCHIAUX=INFLSNZEUOITCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116686 SCANS=14252 60.578548 2416.0 75.397339 2206.0 77.533882 2163.0 81.412849 2387.0 98.772461 2019.0 107.736237 2567.0 229.265991 2444.0 322.140625 733993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116687 PEPMASS=353.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[2-(4-methylphenyl)-4-oxochromen-6-yloxy]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(OCC(=O)OC(C)C)ccc3o2)cc1 INCHI=InChI=1S/C21H20O5/c1-13(2)25-21(23)12-24-16-8-9-19-17(10-16)18(22)11-20(26-19)15-6-4-14(3)5-7-15/h4-11,13H,12H2,1-3H3 INCHIAUX=NMMMMUCFFRFISK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116687 SCANS=14253 65.038986 17431.0 66.66777 2798.0 66.763313 3069.0 73.975983 3513.0 84.579536 2647.0 93.033592 14064.0 104.317368 4125.0 108.020348 87521.0 117.069733 18065.0 118.691063 3657.0 119.048943 25988.0 121.028282 105928.0 137.022568 2856.0 143.049149 11264.0 148.886093 3297.0 149.023178 219876.0 152.062546 3224.0 153.069931 11972.0 153.187622 3918.0 154.025192 3339.0 157.545364 3463.0 166.077499 17534.0 167.033813 54699.0 167.084671 3742.0 168.092697 3741.0 178.07753 18073.0 179.085312 19678.0 181.06427 16210.0 181.101303 30130.0 193.100525 4650.0 194.072998 5405.0 195.080399 12492.0 196.088135 7429.0 196.547531 2837.0 207.080811 7352.0 207.305511 3269.0 209.060013 5345.0 209.09581 76316.0 209.473068 6607.0 209.493301 6061.0 224.082825 1715490.0 235.074783 159127.0 235.100693 6040.0 237.090363 188640.0 249.321411 3107.0 251.820648 3141.0 252.07756 789451.0 253.085358 571179.0 265.085266 434556.0 293.079559 22368.0 311.090576 1890966.0 353.137482 1391672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116688 PEPMASS=375.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[2-(4-methylphenyl)-4-oxochromen-6-yloxy]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(OCC(=O)OC(C)C)ccc3o2)cc1 INCHI=InChI=1S/C21H20O5/c1-13(2)25-21(23)12-24-16-8-9-19-17(10-16)18(22)11-20(26-19)15-6-4-14(3)5-7-15/h4-11,13H,12H2,1-3H3 INCHIAUX=NMMMMUCFFRFISK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116688 SCANS=14254 67.117943 2139.0 82.43 2764.0 92.413643 3140.0 214.768494 2758.0 245.081741 3655.0 266.498047 2408.0 310.415649 2484.0 333.072418 157458.0 375.119415 521682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116689 PEPMASS=353.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[2-(4-methylphenyl)-4-oxochromen-6-yloxy]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(OCC(=O)OC(C)C)ccc3o2)cc1 INCHI=InChI=1S/C21H20O5/c1-13(2)25-21(23)12-24-16-8-9-19-17(10-16)18(22)11-20(26-19)15-6-4-14(3)5-7-15/h4-11,13H,12H2,1-3H3 INCHIAUX=NMMMMUCFFRFISK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116689 SCANS=14255 55.405079 3249.0 65.039093 27682.0 71.985336 2778.0 78.96936 3104.0 93.033852 15631.0 95.049713 4950.0 104.270569 4807.0 108.02066 119140.0 110.9907 3291.0 112.985786 11851.0 117.069672 22745.0 119.049187 38413.0 121.028557 146546.0 137.023743 3896.0 143.049149 6763.0 149.023438 278821.0 153.018234 3772.0 153.070007 14424.0 154.02536 5087.0 155.086075 4563.0 165.070587 4470.0 166.078049 17104.0 167.034042 74389.0 167.085663 6998.0 168.093826 13030.0 178.077682 22259.0 179.085739 29729.0 181.064957 32164.0 181.100723 40030.0 188.109543 2900.0 191.085327 3698.0 194.072601 12376.0 195.081055 17004.0 196.088074 5897.0 206.07222 4887.0 207.080261 5522.0 209.059814 15794.0 209.096313 94683.0 223.075089 6857.0 224.083252 2268103.0 235.075256 206388.0 237.090714 231779.0 251.070129 6456.0 252.078033 1029232.0 253.085754 738545.0 265.085754 555369.0 266.947418 3399.0 276.967041 3318.0 293.08136 21363.0 311.091095 2683853.0 313.940735 4070.0 353.13797 1795925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116690 PEPMASS=375.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[2-(4-methylphenyl)-4-oxochromen-6-yloxy]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2cc(=O)c3cc(OCC(=O)OC(C)C)ccc3o2)cc1 INCHI=InChI=1S/C21H20O5/c1-13(2)25-21(23)12-24-16-8-9-19-17(10-16)18(22)11-20(26-19)15-6-4-14(3)5-7-15/h4-11,13H,12H2,1-3H3 INCHIAUX=NMMMMUCFFRFISK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116690 SCANS=14256 54.161091 2261.0 63.604462 2350.0 69.681427 2250.0 82.385071 2552.0 87.163147 2298.0 96.761887 2417.0 148.537796 2735.0 155.674561 2559.0 166.768417 3012.0 174.21463 2369.0 196.043167 2560.0 333.072968 315813.0 375.119934 1190225.0 377.009766 2864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116691 PEPMASS=310.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[(2-indol-3-ylethyl)amino]-N-(2-methoxyphenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1NC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H19N3O2/c1-23-17-9-5-4-8-16(17)21-18(22)19-11-10-13-12-20-15-7-3-2-6-14(13)15/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22) INCHIAUX=JQUQHMQGJLAGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116691 SCANS=14257 65.039124 16691.0 67.05442 4358.0 79.054611 4463.0 80.049698 18249.0 91.05423 18243.0 92.043541 6619.0 92.049629 131920.0 93.057518 8820.0 94.065201 42892.0 95.942093 4367.0 103.054153 72226.0 107.049103 3946.0 108.044327 17731.0 109.052208 1586993.0 115.054161 59433.0 117.057854 23355.0 117.069809 410742.0 118.064796 22372.0 122.059937 35700.0 124.075684 4890505.0 128.050446 11372.0 128.061676 8309.0 130.06546 5858.0 131.049484 5263.0 132.080643 168226.0 135.031464 42309.0 142.065613 27432.0 143.072937 239215.0 143.635376 13015.0 144.08075 9810150.0 144.528412 8542.0 145.065506 30325.0 146.059265 8259.0 150.055542 32746.0 155.059723 48333.0 158.060333 8265.0 159.091797 60671.0 160.075073 4000.0 161.107239 206749.0 167.080566 5590.0 169.075958 20054.0 170.060089 20796.0 187.086426 1362660.0 250.710037 3728.0 280.996246 3912.0 290.960419 3534.0 310.154541 216692.0 310.236969 23810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116692 PEPMASS=332.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[(2-indol-3-ylethyl)amino]-N-(2-methoxyphenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1NC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H19N3O2/c1-23-17-9-5-4-8-16(17)21-18(22)19-11-10-13-12-20-15-7-3-2-6-14(13)15/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22) INCHIAUX=JQUQHMQGJLAGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116692 SCANS=14258 66.729767 3325.0 73.718674 2567.0 87.265427 2768.0 90.622528 2763.0 92.358223 2767.0 105.230583 3160.0 183.088028 20300.0 185.57901 2866.0 193.560822 2747.0 209.068878 3410.0 209.765961 4311.0 209.784164 3802.0 241.177689 2947.0 275.400879 2867.0 332.136536 4329246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116693 PEPMASS=354.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[(2-indol-3-ylethyl)amino]-N-(2-methoxyphenyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1NC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H19N3O2/c1-23-17-9-5-4-8-16(17)21-18(22)19-11-10-13-12-20-15-7-3-2-6-14(13)15/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22) INCHIAUX=JQUQHMQGJLAGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116693 SCANS=14259 51.13913 2254.0 82.398979 2760.0 103.905739 2488.0 107.03772 222765.0 108.045471 4524.0 122.061203 28333.0 136.20874 2732.0 159.092758 454321.0 161.047775 12380.0 167.500931 3417.0 185.072174 41554.0 308.140533 304814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116694 PEPMASS=308.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[(2-indol-3-ylethyl)amino]-N-(2-methoxyphenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1NC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H19N3O2/c1-23-17-9-5-4-8-16(17)21-18(22)19-11-10-13-12-20-15-7-3-2-6-14(13)15/h2-9,12,20H,10-11H2,1H3,(H2,19,21,22) INCHIAUX=JQUQHMQGJLAGBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116694 SCANS=14260 50.430641 2734.0 54.278961 2811.0 73.953407 3505.0 82.397186 2838.0 87.190407 2380.0 92.90786 2974.0 95.805733 3154.0 104.285004 3724.0 107.03772 1943788.0 108.045486 41040.0 115.694054 2754.0 118.649406 3091.0 122.061127 218185.0 127.480949 2702.0 129.058578 42730.0 130.066254 17648.0 131.036575 3366.0 134.024826 17478.0 142.065414 21032.0 159.092773 2796514.0 161.048203 117020.0 166.050888 4707.0 166.305511 2731.0 185.071991 195986.0 185.387466 2954.0 209.202621 3887.0 209.220245 3475.0 259.662048 2844.0 308.140503 272846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116695 PEPMASS=360.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(adamantanylmethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC INCHI=InChI=1S/C21H29NO4/c1-24-17-7-16(8-18(25-2)19(17)26-3)20(23)22-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,22,23) INCHIAUX=PXTMHMPZOUHPQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116695 SCANS=14261 53.03915 14486.0 55.054661 3357.0 59.87743 3149.0 65.038971 11873.0 67.054703 144563.0 69.070251 40489.0 76.406067 3219.0 79.054611 120081.0 80.266472 2597.0 81.070236 280449.0 83.085777 23185.0 91.054512 48671.0 92.375816 3095.0 93.03389 3536.0 93.070084 443304.0 95.085739 33589.0 105.069962 11213.0 107.085602 301298.0 109.065041 24861.0 111.044273 3375.0 121.101196 140878.0 124.051689 6626.0 137.059769 17219.0 138.06749 29197.0 139.038788 46467.0 139.075577 14464.0 147.116165 4682.0 149.132584 535481.0 152.046616 11582.0 154.062531 803326.0 169.086044 174505.0 169.098907 2902.0 189.415192 2802.0 195.065323 175101.0 220.63562 3310.0 300.136475 3110.0 360.216766 1602720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116696 PEPMASS=382.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(adamantanylmethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC INCHI=InChI=1S/C21H29NO4/c1-24-17-7-16(8-18(25-2)19(17)26-3)20(23)22-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,22,23) INCHIAUX=PXTMHMPZOUHPQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116696 SCANS=14262 55.634811 2173.0 60.540211 2557.0 66.606247 2479.0 67.038727 2165.0 74.072243 2310.0 75.520401 2564.0 107.048973 2619.0 118.660942 2669.0 135.080551 13213.0 159.176407 3407.0 191.106766 11241.0 210.805786 2737.0 382.1987 935319.0 400.208954 81640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116697 PEPMASS=394.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(adamantanylmethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC INCHI=InChI=1S/C21H29NO4/c1-24-17-7-16(8-18(25-2)19(17)26-3)20(23)22-12-21-9-13-4-14(10-21)6-15(5-13)11-21/h7-8,13-15H,4-6,9-12H2,1-3H3,(H,22,23) INCHIAUX=PXTMHMPZOUHPQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116697 SCANS=14263 73.966316 2829.0 78.382874 2285.0 92.395599 2269.0 117.304626 2851.0 148.25267 2397.0 189.931488 3182.0 192.988129 3371.0 208.671829 3003.0 208.691055 7226.0 227.037521 3096.0 285.135834 2406.0 393.978516 17363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116698 PEPMASS=327.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(6-chloro-2-iminochromen-3-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1C INCHI=InChI=1S/C18H15ClN2O2/c1-10-3-5-14(7-11(10)2)21-18(22)15-9-12-8-13(19)4-6-16(12)23-17(15)20/h3-9,20H,1-2H3,(H,21,22) INCHIAUX=DBFLNQNOYXACHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116698 SCANS=14264 53.039101 4180.0 63.6217 2573.0 63.829319 2647.0 79.054497 26352.0 92.365273 2965.0 98.984131 49465.0 102.034187 2904.0 103.054039 10557.0 103.267532 2451.0 105.069893 38683.0 120.080643 6170.0 122.096619 4689.0 127.041718 73761.0 143.036697 27773.0 150.010452 37652.0 154.040543 5384.0 162.010483 156755.0 170.035004 10947.0 174.991882 3336.0 178.005249 28836.0 180.021011 54482.0 190.005966 21102.0 206.00029 561357.0 224.010788 101392.0 247.026688 4281.0 247.09848 5362.0 259.085938 3211.0 267.044067 5942.0 273.102173 5195.0 273.509888 2853.0 274.11084 3092.0 280.054443 3057.0 282.068298 4105.0 290.564667 2388.0 293.048523 19044.0 294.055176 56204.0 308.068939 4623.0 309.078552 473893.0 310.062744 11185.0 327.089111 622870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116699 PEPMASS=325.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(6-chloro-2-iminochromen-3-yl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1C INCHI=InChI=1S/C18H15ClN2O2/c1-10-3-5-14(7-11(10)2)21-18(22)15-9-12-8-13(19)4-6-16(12)23-17(15)20/h3-9,20H,1-2H3,(H,21,22) INCHIAUX=DBFLNQNOYXACHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116699 SCANS=14265 52.65329 2743.0 65.998161 89839.0 67.312607 2554.0 68.995354 3347.0 92.364616 3256.0 108.179451 2837.0 118.643272 2537.0 120.081818 34959.0 140.01442 12852.0 142.030548 3248.0 142.992615 2944.0 150.995712 86405.0 175.991104 301430.0 178.00676 2193449.0 183.011444 12423.0 203.985962 609026.0 204.993744 189121.0 209.714569 6096.0 247.975311 54526.0 281.085358 30959.0 298.06485 12042.0 304.983276 27394.0 306.056671 32299.0 307.063446 25858.0 325.075256 847781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116700 PEPMASS=349.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(6-chloro-2-iminochromen-3-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1C INCHI=InChI=1S/C18H15ClN2O2/c1-10-3-5-14(7-11(10)2)21-18(22)15-9-12-8-13(19)4-6-16(12)23-17(15)20/h3-9,20H,1-2H3,(H,21,22) INCHIAUX=DBFLNQNOYXACHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116700 SCANS=14266 66.733421 3048.0 67.690903 2159.0 80.72419 2176.0 95.037827 2303.0 100.48838 2300.0 150.132782 2356.0 156.202759 2654.0 254.72226 2276.0 281.135651 3714.0 349.070709 621684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116701 PEPMASS=361.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)(6-chloro-2-iminochromen-3-yl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1C INCHI=InChI=1S/C18H15ClN2O2/c1-10-3-5-14(7-11(10)2)21-18(22)15-9-12-8-13(19)4-6-16(12)23-17(15)20/h3-9,20H,1-2H3,(H,21,22) INCHIAUX=DBFLNQNOYXACHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116701 SCANS=14267 52.41217 2048.0 54.128941 2045.0 54.179001 2136.0 82.383987 2076.0 92.995789 2698.0 104.270271 3401.0 108.990753 3349.0 142.972412 2437.0 167.217407 2115.0 178.006775 11139.0 254.987595 5064.0 266.985443 2796.0 320.976105 4419.0 325.074738 25722.0 340.983856 8930.0 360.982574 14514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116702 PEPMASS=227.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-hydroxy-4,6-dimethoxyphenyl)-2-methoxyethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC(=O)c1c(O)cc(OC)cc1OC INCHI=InChI=1S/C11H14O5/c1-14-6-9(13)11-8(12)4-7(15-2)5-10(11)16-3/h4-5,12H,6H2,1-3H3 INCHIAUX=WKGYQHYYELHOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116702 SCANS=14268 53.039082 22844.0 55.01852 5157.0 61.005039 2722.0 65.039047 16314.0 66.046753 53254.0 67.018211 5571.0 67.054718 7364.0 68.997368 22085.0 69.033913 30118.0 69.070412 6762.0 72.242363 3066.0 77.038902 55644.0 78.046478 3967.0 79.054497 241849.0 81.033989 6208.0 81.070122 109026.0 83.013 4798.0 83.086143 4265.0 84.959877 4731.0 90.976692 7309.0 91.05439 50024.0 92.369293 3752.0 93.033867 4220.0 93.070091 4749.0 94.041412 151601.0 95.049332 32070.0 96.05732 5266.0 97.06543 3230.0 105.033508 41928.0 105.04467 4822.0 107.049072 93689.0 107.085579 3328.0 108.05687 18114.0 109.064796 1450593.0 111.044167 12427.0 111.080177 12304.0 121.064819 54548.0 122.036049 47894.0 123.044594 3751.0 123.080177 5281.0 124.051857 74647.0 125.059624 41386.0 135.044144 57532.0 135.055374 12665.0 136.051941 12156.0 137.059677 1633820.0 138.06691 27698.0 139.075241 168536.0 149.059784 15275.0 151.039276 29532.0 151.075134 38372.0 152.046997 30917.0 153.054108 32608.0 154.062561 3494.0 154.921768 2947.0 155.070099 554743.0 163.038849 96528.0 164.047745 22427.0 164.150909 3903.0 165.054474 92767.0 166.062683 28847.0 166.510956 4300.0 167.07019 4384156.0 167.633331 4088.0 169.085953 11197.0 178.086594 4940.0 179.033463 3516.0 179.070297 12228.0 180.041336 13853.0 181.085785 115747.0 181.177643 5878.0 184.098953 5636.0 194.057892 4554.0 194.787247 3002.0 195.065079 1580662.0 199.09639 111793.0 203.577805 3332.0 209.080658 94448.0 227.091049 222460.0 227.183578 24798.0 232.187424 3120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116703 PEPMASS=249.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-hydroxy-4,6-dimethoxyphenyl)-2-methoxyethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC(=O)c1c(O)cc(OC)cc1OC INCHI=InChI=1S/C11H14O5/c1-14-6-9(13)11-8(12)4-7(15-2)5-10(11)16-3/h4-5,12H,6H2,1-3H3 INCHIAUX=WKGYQHYYELHOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116703 SCANS=14269 65.391373 2093.0 69.079643 2165.0 73.953011 2495.0 77.040382 2172.0 84.158508 2104.0 84.959923 9623.0 104.285637 2773.0 116.598701 2065.0 122.264427 2236.0 136.208694 2371.0 160.53447 2382.0 185.392456 3003.0 202.962311 3852.0 215.978073 2008.0 220.638718 2823.0 249.073181 573283.0 249.147079 13496.0 267.084442 3212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116704 PEPMASS=348.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EVOXINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12 INCHI=InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3 INCHIAUX=FGANMDNHTVJAHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116704 SCANS=14270 55.054859 18561.0 57.070301 63993.0 59.049568 300978.0 65.038933 9294.0 67.054672 62480.0 68.700371 3414.0 79.636414 4284.0 85.065018 53599.0 97.975937 4682.0 104.261177 4965.0 125.437973 3693.0 128.049591 7582.0 142.065125 16270.0 145.051987 5098.0 156.044205 73734.0 157.052505 5342.0 158.060059 17062.0 160.07576 5168.0 170.043579 4102.0 170.059799 25667.0 172.039673 8842.0 173.047211 23601.0 174.054977 40891.0 175.062866 7729.0 184.039062 491096.0 185.046356 47994.0 186.054794 94371.0 187.062271 37094.0 188.033554 45189.0 188.053131 5940.0 188.070557 69021.0 189.041718 5627.0 191.273148 3929.0 198.054459 19172.0 199.062576 1150952.0 200.035355 35943.0 200.070114 92649.0 201.041794 364414.0 202.049515 198189.0 203.056686 15431.0 212.034698 21591.0 213.041748 237367.0 213.076965 6436.0 214.049637 242831.0 215.057571 64111.0 216.028824 789622.0 216.065308 877164.0 222.054276 6156.0 226.049576 41282.0 227.057419 2079368.0 228.028809 355062.0 228.065369 131533.0 228.084106 4019.0 229.036621 196700.0 229.07402 15265.0 230.044495 392134.0 230.080292 11004.0 231.052246 6731290.0 232.059723 5925.0 239.057693 8846.0 240.064621 20220.0 242.044571 298409.0 242.076111 13940.0 243.052216 2318584.0 244.059952 1633045.0 245.067673 83220.0 246.075562 1498432.0 252.100754 6623.0 254.080429 157920.0 255.053146 7182.0 256.05835 9544.0 258.075653 1356858.0 260.054077 7583.0 265.072662 20669.0 268.086731 25896.0 270.076447 6276.0 272.054352 43906.0 272.091034 32595.0 274.07074 26242.0 280.09671 29352.0 282.075287 16958.0 286.106201 24027.0 312.122131 74359.0 315.111115 8360.0 330.132874 2090956.0 346.471039 5255.0 348.143494 7710655.0 349.874817 5326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116705 PEPMASS=370.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EVOXINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12 INCHI=InChI=1S/C18H21NO6/c1-18(2,21)13(20)9-25-12-6-5-10-14(16(12)23-4)19-17-11(7-8-24-17)15(10)22-3/h5-8,13,20-21H,9H2,1-4H3 INCHIAUX=FGANMDNHTVJAHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116705 SCANS=14271 60.953041 2726.0 66.105431 2814.0 104.271179 3472.0 129.91597 2766.0 136.19136 3182.0 236.118546 2586.0 238.046494 5715.0 252.026215 373062.0 253.03421 127182.0 266.041351 18459.0 267.049164 25646.0 270.037842 3324.0 296.053009 16816.0 339.106201 6411.0 355.101624 118381.0 370.125427 5066212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116706 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-6-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-15-13(8-12)14(18)9-16(20-15)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=IGELAJYEOYKEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116706 SCANS=14272 53.039211 256337.0 61.540279 64663.0 65.039131 78290.0 66.372963 60207.0 67.054848 116426.0 68.997597 62309.0 69.033943 91931.0 69.804787 53536.0 79.054916 134508.0 81.034157 66782.0 82.39325 57957.0 91.054367 666152.0 92.025917 260223.0 92.372398 66667.0 95.049217 1191894.0 99.848213 63801.0 103.236229 62720.0 105.033478 73205.0 107.049118 366981.0 108.020439 8156898.0 110.036102 104622.0 119.049088 6056174.0 121.028427 1851438.0 123.044067 1762165.0 125.059593 347549.0 135.044098 136903.0 135.054794 134846.0 141.054199 266183.0 141.069305 93973.0 144.056442 80471.0 145.01535 69674.0 145.028244 3571693.0 151.038834 5850387.0 152.062729 247689.0 153.069794 390050.0 154.077332 85661.0 157.958191 87459.0 165.070251 581099.0 167.085831 110388.0 169.049408 504544.0 169.064743 885434.0 170.072525 1789477.0 177.068436 88535.0 178.076477 97781.0 180.055115 67100.0 181.064621 2459254.0 182.072418 1503163.0 185.096039 100888.0 192.057404 75418.0 194.072464 140903.0 195.079941 357105.0 197.059418 1427844.0 198.067245 2105890.0 207.664597 257186.0 207.688553 117221.0 208.051956 412642.0 209.060028 630326.0 210.067093 922549.0 213.090942 1818398.0 225.054138 270674.0 226.06218 104457664.0 237.054733 724420.0 239.068893 411329.0 241.085205 999385.0 254.056961 35148244.0 267.943329 118270.0 269.080383 230573728.0 270.225403 173578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116707 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-6-methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-15-13(8-12)14(18)9-16(20-15)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=IGELAJYEOYKEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116707 SCANS=14273 64.848671 5119.0 66.748589 5665.0 68.445137 5147.0 69.06472 5153.0 79.018784 8122.0 104.026199 7110.0 107.013992 8375.0 108.021507 21775.0 116.026062 7002.0 117.034348 3078015.0 132.021378 1911950.0 133.029053 9169.0 135.008301 42593.0 147.044556 21697.0 152.062027 5949.0 156.057022 7255.0 167.049606 68897.0 170.03656 20691.0 171.044815 203410.0 172.052185 6251.0 179.048431 6217.0 180.057678 183835.0 183.044281 7069.0 195.025208 10184.0 195.044968 272090.0 196.032181 11494.0 196.052643 340353.0 199.040451 11108.0 207.044724 83912.0 208.052795 4601989.0 210.03212 25098.0 211.041122 55170.0 223.039871 1035755.0 224.047699 1958555.0 235.039612 26879.0 251.005325 11421.0 251.034927 468804.0 252.042786 6783717.0 256.038635 10324.0 267.066254 10886452.0 275.829895 6219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116708 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-6-methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-15-13(8-12)14(18)9-16(20-15)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=IGELAJYEOYKEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116708 SCANS=14274 59.228691 2136.0 60.579239 2056.0 75.77179 2305.0 76.870888 2091.0 92.172981 2105.0 92.377922 2315.0 104.279221 2303.0 123.850563 2636.0 131.41069 2209.0 167.918152 2219.0 215.998032 2118.0 291.062286 760346.0 291.158203 11960.0 291.192261 10162.0 309.07254 19658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116709 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-6-methoxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-15-13(8-12)14(18)9-16(20-15)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=IGELAJYEOYKEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116709 SCANS=14275 54.357922 2127.0 66.747772 2902.0 70.57962 2774.0 92.390266 2932.0 104.299713 2913.0 117.0345 2742.0 120.322617 2400.0 136.216339 3529.0 162.065399 2694.0 167.774429 2397.0 208.054123 5808.0 229.418655 3050.0 248.110031 2336.0 252.041794 10852.0 267.066742 14572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116710 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C16H15NO4/c1-20-12-7-5-6-11(10-12)15(18)17-14-9-4-3-8-13(14)16(19)21-2/h3-10H,1-2H3,(H,17,18) INCHIAUX=JOSFHLUTLFZGFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116710 SCANS=14276 51.023338 6716.0 52.881618 2464.0 53.039131 79597.0 53.041969 3346.0 53.590229 2568.0 55.018299 3988.0 55.054649 12539.0 63.023159 2773.0 65.039047 3618.0 68.022079 3050.0 68.02607 57338.0 68.997581 4328.0 73.963097 2610.0 77.038857 4421.0 79.018318 36604.0 79.054527 36325.0 81.033798 14712.0 82.4086 2476.0 83.049423 12512.0 92.025757 64554.0 95.049179 31750.0 96.020401 6113.0 105.044662 4436.0 107.049149 34552.0 111.044167 14514.0 125.049004 6818.0 125.059769 434287.0 135.044128 3174105.0 146.023666 84342.0 148.075546 3673.0 252.940948 2854.0 254.081055 394838.0 262.927124 3219.0 266.942474 2699.0 286.106445 26928.0 474.259949 3156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116711 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C16H15NO4/c1-20-12-7-5-6-11(10-12)15(18)17-14-9-4-3-8-13(14)16(19)21-2/h3-10H,1-2H3,(H,17,18) INCHIAUX=JOSFHLUTLFZGFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116711 SCANS=14277 56.982639 2004.0 74.107803 2600.0 102.075256 2190.0 209.896774 5421.0 280.768463 2509.0 297.600861 2749.0 308.089142 852320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116712 PEPMASS=415.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,6-trimethoxy-7-[(1-phenyl(1,2,3,4-tetraazol-5-ylthio))methyl]-3-hydroisobe nzofuran-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(CSc3nnnn3-c3ccccc3)c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H18N4O5S/c1-25-15-12-9-28-18(24)14(12)13(16(26-2)17(15)27-3)10-29-19-20-21-22-23(19)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3 INCHIAUX=POZPYFSUERHPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116712 SCANS=14278 53.039089 7255.0 61.02433 2922.0 64.9776 2991.0 65.038963 7317.0 65.164124 3103.0 67.054657 5826.0 68.296257 2943.0 78.046516 3603.0 79.054352 27264.0 80.947906 6344.0 81.033829 6204.0 85.027573 2950.0 91.054298 54210.0 91.304649 3212.0 92.062073 3576.0 92.372612 3147.0 93.069969 17019.0 95.049591 5089.0 95.179024 3068.0 103.054123 17157.0 105.033684 4425.0 105.069809 22343.0 107.048973 14667.0 107.084991 7080.0 108.056648 3567.0 109.028221 3193.0 109.06472 13247.0 109.231377 2920.0 117.033997 3944.0 119.048798 21668.0 119.085251 44752.0 120.056587 6389.0 121.064461 24159.0 122.035797 13401.0 123.044144 27556.0 123.079803 10791.0 127.27948 2985.0 129.033417 6763.0 133.064911 4202.0 135.04425 37992.0 135.080002 25044.0 136.051712 15683.0 137.059906 14838.0 147.043961 23469.0 148.051819 20770.0 149.059799 50706.0 150.03067 5399.0 150.067398 17493.0 151.038818 47295.0 151.07576 6032.0 152.046936 11861.0 159.044647 5951.0 161.022751 4542.0 161.05986 4065.0 163.038834 272364.0 163.074966 16682.0 164.046875 31261.0 165.05426 42503.0 166.062027 3336.0 175.038559 12968.0 176.046616 19237.0 177.054077 37268.0 178.062012 5665.0 179.033752 37480.0 179.070114 28093.0 180.041153 4101.0 181.048645 3093.0 181.085571 3701.0 183.02916 3564.0 191.033768 18372.0 192.041687 75678.0 193.049393 1971212.0 194.057983 6932.0 204.041611 152898.0 204.063675 4798.0 207.028763 183140.0 207.064072 92173.0 209.044739 14827.0 221.044464 45806.0 222.052002 761108.0 224.028732 3767.0 237.075409 2444323.0 255.084305 4219.0 269.047485 6306.0 292.17215 3271.0 297.132111 14680.0 415.106232 30156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116713 PEPMASS=437.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,6-trimethoxy-7-[(1-phenyl(1,2,3,4-tetraazol-5-ylthio))methyl]-3-hydroisobe nzofuran-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(CSc3nnnn3-c3ccccc3)c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H18N4O5S/c1-25-15-12-9-28-18(24)14(12)13(16(26-2)17(15)27-3)10-29-19-20-21-22-23(19)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3 INCHIAUX=POZPYFSUERHPRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116713 SCANS=14279 70.572456 2619.0 86.27523 2721.0 104.279587 2869.0 118.653633 2712.0 118.947693 2373.0 140.0345 18524.0 172.006546 3595.0 176.080917 2685.0 193.049194 4536.0 199.036652 10157.0 215.032379 11771.0 220.639389 2667.0 229.046921 13983.0 230.054245 6304.0 237.078339 3309.0 245.041885 6154.0 258.049622 33891.0 259.003479 4235.0 259.057892 35599.0 260.065094 31808.0 274.026917 35368.0 275.051056 19767.0 277.013824 39240.0 279.029358 10874.0 279.069 2761.0 290.037964 10405.0 291.029541 35099.0 292.03595 136545.0 299.077789 3101.0 307.024292 155300.0 308.752563 3048.0 312.966461 2631.0 318.041473 6036.0 324.026703 64203.0 409.082367 274014.0 437.087646 168588.0 437.192657 153830.0 437.261078 3868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116714 PEPMASS=259.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Yangonin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(OC)cc(=O)o2)cc1 INCHI=InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ INCHIAUX=XLHIYUYCSMZCCC-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116714 SCANS=14280 50.276791 21601.0 50.468319 23235.0 50.718601 21307.0 55.01833 102770.0 63.023708 21612.0 65.038879 175540.0 66.0466 32552.0 67.054909 76772.0 67.793373 21571.0 68.997452 3784559.0 69.033829 539404.0 71.049393 129809.0 78.0467 50224.0 79.054398 475957.0 81.532013 21159.0 89.038887 26448.0 89.394096 24033.0 90.046722 28675.0 91.054413 207383.0 95.012466 21656.0 95.049156 985350.0 97.871658 20428.0 99.04393 134166.0 101.022827 50172.0 102.045738 26533.0 103.054123 699582.0 105.06971 474169.0 107.048859 126418.0 108.020638 191896.0 108.056839 592807.0 109.064583 38561.0 115.054092 579813.0 116.061653 102357.0 117.069641 136958.0 118.041122 684144.0 119.048622 44160.0 121.064659 1085328.0 122.072433 41205.0 123.0438 961331.0 125.023201 1031601.0 125.059341 39442.0 127.054314 138532.0 128.061874 2061029.0 129.069717 548404.0 130.041412 38736.0 130.077835 50301.0 131.049057 336413.0 132.056824 45830.0 133.064682 10375136.0 135.043854 852153.0 135.055313 52151.0 135.080551 26326.0 137.059341 31506.0 138.067001 26964.0 139.054016 464057.0 140.062027 583131.0 141.069702 1557307.0 142.041122 302573.0 142.077408 217097.0 143.048843 44296.0 143.085388 271166.0 144.056808 1437652.0 145.052063 46870.0 145.064651 1258609.0 145.077606 44805.0 146.036118 121574.0 146.072174 109537.0 147.080338 299112.0 150.046295 26063.0 151.039871 42609.0 151.053833 158919.0 151.075089 31913.0 152.061813 1063339.0 153.06955 989938.0 154.077362 217114.0 155.048691 386407.0 155.060318 129860.0 155.085236 125829.0 156.056702 1452183.0 157.06459 800503.0 158.072342 745378.0 159.043259 106622.0 159.080292 1361099.0 160.052017 51329.0 160.088257 399853.0 161.059525 25452744.0 165.069611 319548.0 166.040298 38072.0 167.048981 577857.0 168.056763 1610683.0 169.047791 47014.0 169.064438 2036354.0 170.036484 218756.0 170.072311 854036.0 171.0802 10275350.0 172.050964 47496.0 172.087967 600925.0 173.042358 37924.0 173.059448 999932.0 173.095505 258070.0 174.067322 364081.0 175.075195 583539.0 179.048035 264283.0 179.060532 287977.0 180.055649 43458.0 181.064194 429833.0 182.07251 940561.0 183.043762 1202559.0 183.08017 986025.0 184.051682 3839576.0 185.059158 3870473.0 185.097092 145313.0 187.075119 492209.0 188.082764 1534209.0 189.090195 52958.0 194.035828 834738.0 196.051254 48293.0 197.05983 100448.0 198.067184 5110549.0 199.075027 3536966.0 199.097092 44844.0 200.047379 42468.0 200.082733 966221.0 201.05423 1253271.0 201.087143 31384.0 202.062103 147927.0 202.09906 32291.0 203.106293 1657468.0 209.059219 3301482.0 210.390671 41584.0 210.409653 27826.0 211.038849 77836.0 211.074326 216201.0 212.046402 337756.0 213.054504 47853.0 213.090485 1547886.0 215.070679 232646.0 215.106079 114496.0 216.077744 4500385.0 217.08606 92878.0 226.061981 537565.0 227.069855 1217009.0 231.101105 8523182.0 241.085358 359600.0 243.063492 28306.0 244.072968 139218.0 259.095947 50688340.0 260.17804 31760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116715 PEPMASS=281.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Yangonin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(OC)cc(=O)o2)cc1 INCHI=InChI=1S/C15H14O4/c1-17-12-6-3-11(4-7-12)5-8-13-9-14(18-2)10-15(16)19-13/h3-10H,1-2H3/b8-5+ INCHIAUX=XLHIYUYCSMZCCC-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116715 SCANS=14281 52.929699 7686.0 65.62043 7568.0 80.353737 9338.0 94.60183 8920.0 98.166771 8265.0 104.286697 13498.0 180.255371 8953.0 234.950439 36588.0 257.966766 15836.0 266.054901 10945.0 281.077881 11419490.0 299.087921 91590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116716 PEPMASS=491.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3,4,5-trimethoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc(OC)c1OC INCHI=InChI=1S/C28H27ClN2O4/c1-33-24-14-17(15-25(34-2)28(24)35-3)27-26-22(30-20-10-6-7-11-21(20)31-27)12-16(13-23(26)32)18-8-4-5-9-19(18)29/h4-11,14-16,27,30-31H,12-13H2,1-3H3 INCHIAUX=VTNYSRDXSOOTAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116716 SCANS=14282 59.493301 15929.0 61.168362 16867.0 92.049332 27228.0 102.046043 78452.0 103.05423 32079.0 113.134811 18063.0 116.049271 194309.0 117.057297 36715.0 118.674789 15478.0 119.06012 424352.0 120.044319 26435.0 125.01506 133502.0 128.049759 15262.0 128.061844 38846.0 129.044647 34388.0 130.064896 2446177.0 131.050003 16593.0 131.059723 118212.0 132.068161 117964.0 133.075806 949805.0 137.014908 854320.0 138.994736 26690.0 140.048935 105636.0 142.052246 79477.0 143.060394 130195.0 143.071442 23938.0 144.043381 27395.0 144.067917 31433.0 145.05127 21654.0 146.083801 71547.0 147.054718 34669.0 154.062408 20297.0 155.060593 27215.0 156.067932 582505.0 157.07576 18200798.0 158.060226 33082.0 158.08342 395239.0 159.091721 193162.0 160.038803 97007.0 165.009903 1545784.0 166.064423 135232.0 167.07338 61272.0 169.074539 37400.0 170.08342 747414.0 171.054428 70203.0 172.06279 39113.0 176.057373 22268.0 177.065399 91929.0 178.041321 16831.0 182.083588 163730.0 183.091339 1173186.0 184.062881 70162.0 185.070557 18710080.0 185.723587 19525.0 191.026337 20989.0 197.070389 230363.0 198.0784 815929.0 201.055954 29374.0 211.085922 1216209.0 212.264603 22400.0 219.092392 169672.0 219.114334 20909.0 230.057877 21328.0 232.098099 40146.0 242.094772 35745.0 244.098572 69146.0 245.079498 318758.0 245.10675 495208.0 246.115082 39107.0 255.066544 170989.0 258.115204 70979.0 259.121582 306961.0 264.058807 40134.0 269.080414 23634.0 269.107361 268711.0 270.08844 87957.0 270.117157 259906.0 272.093811 27417.0 273.100983 76614.0 275.106995 26648.0 279.06839 37774.0 281.083313 695346.0 285.098785 119971.0 286.109955 84352.0 287.116913 1849615.0 288.124329 135585.0 293.081543 72254.0 295.097931 156326.0 297.078796 172577.0 305.08316 591887.0 321.594879 32139.0 322.084473 20406.0 323.093567 54204520.0 324.09433 24169.0 324.602386 28429.0 341.09314 38159.0 359.103363 34282.0 383.103027 189495.0 459.143951 41631.0 491.171539 660735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116717 PEPMASS=489.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3,4,5-trimethoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc(OC)c1OC INCHI=InChI=1S/C28H27ClN2O4/c1-33-24-14-17(15-25(34-2)28(24)35-3)27-26-22(30-20-10-6-7-11-21(20)31-27)12-16(13-23(26)32)18-8-4-5-9-19(18)29/h4-11,14-16,27,30-31H,12-13H2,1-3H3 INCHIAUX=VTNYSRDXSOOTAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116717 SCANS=14283 81.536163 2784.0 112.985588 2791.0 116.038063 3213.0 117.046127 3347.0 120.961617 11761.0 123.0084 3290.0 124.016357 3966.0 130.052994 4183.0 131.06134 318787.0 138.032089 5213.0 139.040009 3078.0 143.060989 11125.0 145.04068 27768.0 148.956955 29231.0 162.043839 19803.0 163.051239 10863.0 167.061203 3822.0 170.335388 2559.0 183.056198 12038.0 190.026199 2867.0 195.057022 3960.0 209.072357 5260.0 249.065475 4504.0 257.073181 5339.0 263.856415 3243.0 264.046478 4524.0 269.075714 3216.0 270.081848 4928.0 276.052673 3236.0 278.071014 3362.0 279.077637 4140.0 284.93277 13425.0 286.074219 4257.0 293.094452 5008.0 297.066986 10069.0 303.228851 3782.0 306.065308 4222.0 308.072174 4136.0 314.067963 25845.0 319.072205 6583.0 321.081329 3415.0 329.093231 71610.0 333.09198 3191.0 344.116669 30865.0 359.13913 45433.0 362.102692 3108.0 471.147888 82076.0 471.216583 4999.0 485.264069 2564.0 488.113373 3333.0 489.158752 637078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116718 PEPMASS=513.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3,4,5-trimethoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc(OC)c1OC INCHI=InChI=1S/C28H27ClN2O4/c1-33-24-14-17(15-25(34-2)28(24)35-3)27-26-22(30-20-10-6-7-11-21(20)31-27)12-16(13-23(26)32)18-8-4-5-9-19(18)29/h4-11,14-16,27,30-31H,12-13H2,1-3H3 INCHIAUX=VTNYSRDXSOOTAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116718 SCANS=14284 52.803139 2581.0 54.221111 2638.0 62.865681 2474.0 111.347527 2565.0 118.672623 2911.0 381.095581 3289.0 510.765198 2660.0 513.154419 787500.0 531.16626 13235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116719 PEPMASS=525.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3,4,5-trimethoxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo [b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc(OC)c1OC INCHI=InChI=1S/C28H27ClN2O4/c1-33-24-14-17(15-25(34-2)28(24)35-3)27-26-22(30-20-10-6-7-11-21(20)31-27)12-16(13-23(26)32)18-8-4-5-9-19(18)29/h4-11,14-16,27,30-31H,12-13H2,1-3H3 INCHIAUX=VTNYSRDXSOOTAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116719 SCANS=14285 62.401741 2236.0 66.200256 2345.0 82.416542 3572.0 92.397682 3650.0 104.309082 3141.0 109.094368 2677.0 116.783653 2461.0 118.67923 3298.0 119.533127 2436.0 127.728844 2673.0 131.060745 19247.0 136.238907 3102.0 150.491714 3137.0 158.005737 2675.0 200.913574 2571.0 208.075592 15335.0 303.251038 5357.0 349.565155 2650.0 489.159058 60997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116720 PEPMASS=416.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetam ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 INCHI=InChI=1S/C21H25N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-8H,9-16H2,(H,22,25) INCHIAUX=YWWFUCIEWANZLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116720 SCANS=14286 57.605942 10795.0 57.6087 6085.0 62.532059 4499.0 65.038918 22329.0 77.03875 6496.0 79.054443 68708.0 80.049469 7359.0 86.060204 90115.0 91.054268 646087.0 93.070091 18628.0 103.054024 65306.0 105.069794 897342.0 106.064903 84685.0 108.043793 12712.0 108.343002 4939.0 115.04496 10251.0 115.053993 309279.0 116.049957 7927.0 116.061607 20063.0 117.06974 2247391.0 118.064537 59060.0 118.077438 84399.0 119.085411 1957753.0 120.044342 152725.0 128.061432 52392.0 129.058792 13018.0 129.069626 394329.0 130.064987 335846.0 130.076141 12021.0 131.07283 1752468.0 132.044113 20438.0 132.068176 23576.0 132.080368 168354.0 133.051544 18608.0 133.076141 159322.0 133.087311 10173.0 134.059708 28462.0 134.096176 27473.0 136.0392 10864.0 137.04747 10081.0 144.08075 981176.0 145.08815 53659.0 145.628174 6584.0 145.640839 19780.0 146.096252 29344558.0 146.554581 11035.0 149.070053 55040.0 156.011398 8637.0 161.070404 67517.0 168.011307 147629.0 177.065689 31238.0 189.075455 54647.0 225.032806 155155.0 255.07933 375858.0 266.142975 21034.0 276.483948 6114.0 296.115601 25444.0 297.123871 5517.0 298.124146 8210.0 312.100647 7010.0 329.093475 7511.0 416.16272 12237836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116721 PEPMASS=414.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetam ide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 INCHI=InChI=1S/C21H25N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-8H,9-16H2,(H,22,25) INCHIAUX=YWWFUCIEWANZLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116721 SCANS=14287 57.62159 3910.0 58.029449 14020.0 59.09499 2875.0 63.961861 29426.0 64.969841 14290.0 79.957123 850113.0 84.437172 3220.0 91.04303 20855.0 92.050453 745799.0 92.383049 4047.0 93.034843 4551.0 94.02977 34860.0 104.295532 3467.0 106.029877 7499.0 107.037682 844456.0 108.02166 20676.0 111.793831 3877.0 116.050667 20343.0 118.029892 252039.0 122.024849 141916.0 123.032639 113994.0 130.066208 34316.0 132.045792 42512.0 133.066406 5776.0 134.024841 137068.0 142.06604 7300.0 144.082092 52581.0 145.053589 6181.0 146.097595 18312.0 147.032898 50834.0 149.048737 6632.0 150.021851 57114.0 155.004807 1230991.0 156.012527 21563.0 162.019669 14688.0 164.035492 5938.0 164.714996 3713.0 172.076569 6702.0 181.991898 1059007.0 196.007446 5608.0 203.660294 3086.0 217.936539 3669.0 240.793671 4045.0 241.065399 1880954.0 254.99884 3386.0 258.576233 3195.0 263.118347 26387.0 267.11142 5429.0 270.100708 6218.0 280.122253 5433.0 281.060272 221370.0 310.087036 39594.0 414.149628 4885029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116722 PEPMASS=450.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetam ide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 INCHI=InChI=1S/C21H25N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-8H,9-16H2,(H,22,25) INCHIAUX=YWWFUCIEWANZLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116722 SCANS=14288 57.518631 2534.0 57.778 2513.0 75.832069 2511.0 79.95697 33921.0 92.050217 25471.0 92.374733 3621.0 104.281487 3379.0 107.037338 23211.0 118.030052 4980.0 122.024658 11657.0 123.032501 4672.0 150.022964 3558.0 151.298752 2282.0 155.004364 54951.0 166.605408 2466.0 176.449265 2593.0 181.991806 57784.0 241.064911 136132.0 281.06073 14022.0 414.149048 278705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116723 PEPMASS=438.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(morpholin-4-ylsulfonyl)phenyl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetam ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 INCHI=InChI=1S/C21H25N3O4S/c25-21(16-23-10-9-17-3-1-2-4-18(17)15-23)22-19-5-7-20(8-6-19)29(26,27)24-11-13-28-14-12-24/h1-8H,9-16H2,(H,22,25) INCHIAUX=YWWFUCIEWANZLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116723 SCANS=14289 74.017197 2883.0 82.39241 3055.0 118.643768 3398.0 127.710159 2380.0 128.540985 2421.0 194.113495 3041.0 198.017212 2563.0 222.428223 2380.0 356.838745 2510.0 438.144806 376944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116724 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-6-5-7-13(8-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=MKJTVDAPYXUJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116724 SCANS=14290 54.16729 3570.0 65.039169 21198.0 69.033859 386648.0 81.033607 17724.0 91.054131 99510.0 92.363869 4751.0 101.353371 4231.0 102.33493 4026.0 109.064453 6143.0 115.054024 6742.0 116.050011 5844.0 117.056763 5666.0 117.069763 43097.0 117.734077 13159.0 118.065033 10155957.0 118.397522 9319.0 119.049019 182407.0 119.0588 7386.0 128.06218 18561.0 136.075531 42797.0 143.073547 5494.0 158.096085 7237.0 159.091766 52281.0 160.111389 4411.0 179.037918 5311.0 185.419861 7598.0 185.43718 16397.0 186.091171 13038198.0 186.748917 18406.0 197.04895 507882.0 227.117447 87142.0 246.149078 27249.0 272.723907 4501.0 382.132446 1221698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116725 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-6-5-7-13(8-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=MKJTVDAPYXUJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116725 SCANS=14291 56.63142 2724.0 64.581169 2809.0 66.73262 3273.0 69.033897 52161.0 73.942017 3497.0 81.033722 24960.0 82.037163 3852.0 91.054207 7182.0 115.862221 2827.0 117.070023 7315.0 118.065063 1453030.0 136.075699 6096.0 136.188797 3854.0 159.091232 3842.0 163.779709 2988.0 186.091187 942650.0 213.828186 4099.0 218.023178 151027.0 219.030807 331582.0 322.200745 3308.0 404.114502 3198624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116726 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-6-5-7-13(8-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=MKJTVDAPYXUJNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116726 SCANS=14292 57.975079 23569.0 71.942551 2423.0 73.955399 3780.0 75.233292 2163.0 76.156929 2334.0 100.708107 2443.0 104.289482 3694.0 111.002167 4680.0 111.128242 2520.0 128.484619 3184.0 152.028442 34786.0 161.046814 17542.0 174.772125 2507.0 175.182098 2371.0 193.018829 97921.0 194.026688 435502.0 195.034607 173550.0 380.11853 176788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116727 PEPMASS=203.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((hydroxyimino)methyl)-1-methylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(C=NO)c2ccccc21 INCHI=InChI=1S/C11H10N2O2/c1-13-10-5-3-2-4-9(10)8(7-12-15)6-11(13)14/h2-7,15H,1H3/b12-7+ INCHIAUX=DRKPVNLRMQAERW-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116727 SCANS=14293 56.3894 2232.0 56.965149 17089.0 84.959793 13533.0 102.970299 2151.0 123.06781 2892.0 130.065033 8916.0 134.059845 13970.0 135.067719 4235.0 136.229065 2333.0 148.033859 2428.0 150.840134 2386.0 157.993057 2922.0 158.060089 3249.0 159.067551 2171.0 159.54213 2184.0 163.062744 99010.0 171.055191 16896.0 185.070831 64553.0 186.078934 45638.0 191.057571 237073.0 203.081436 365353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116728 PEPMASS=185.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((hydroxyimino)methyl)-1-methylhydroquinolin-2-one CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(C=NO)c2ccccc21 INCHI=InChI=1S/C11H10N2O2/c1-13-10-5-3-2-4-9(10)8(7-12-15)6-11(13)14/h2-7,15H,1H3/b12-7+ INCHIAUX=DRKPVNLRMQAERW-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116728 SCANS=14294 56.965229 2453.0 57.935341 3838.0 58.943138 4472.0 63.91169 2332.0 73.961533 2798.0 74.937798 5650.0 75.945908 3842.0 84.954269 5960.0 84.960022 158804.0 85.245941 2561.0 89.039017 2735.0 98.961403 3827.0 101.949806 14884.0 102.970322 22891.0 104.298859 4662.0 113.964478 2625.0 114.956352 63138.0 115.054283 12659.0 115.964211 34595.0 116.002472 3382.0 116.971992 90612.0 117.979759 12507.0 118.667526 3778.0 119.960457 6359.0 120.981117 5511.0 121.10125 4056.0 122.896133 2734.0 125.986656 12727.0 128.049347 6490.0 130.065155 133287.0 132.966858 39665.0 133.974533 14046.0 139.98819 5875.0 140.049515 67879.0 140.995255 2568.0 142.052795 19039.0 142.064743 5004.0 143.996643 15856.0 146.059967 12707.0 148.961975 10803.0 153.044983 12613.0 155.060654 4322.0 156.06813 3260.0 157.075912 43312.0 158.059906 27707.0 161.969635 24852.0 162.007492 15399.0 167.060135 36670.0 170.04747 164769.0 171.055283 53217.0 179.955811 3042.0 185.070969 3898021.0 203.079941 2867.0 219.366638 3616.0 226.097931 5062.0 344.523132 2766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116729 PEPMASS=225.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((hydroxyimino)methyl)-1-methylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)cc(C=NO)c2ccccc21 INCHI=InChI=1S/C11H10N2O2/c1-13-10-5-3-2-4-9(10)8(7-12-15)6-11(13)14/h2-7,15H,1H3/b12-7+ INCHIAUX=DRKPVNLRMQAERW-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116729 SCANS=14295 55.410919 2188.0 63.851662 2052.0 64.011108 2301.0 68.002121 2314.0 75.984512 1868.0 90.068092 2247.0 101.950058 13233.0 119.96051 3337.0 137.971542 2597.0 156.974823 3483.0 160.987381 3307.0 166.065094 37042.0 167.073196 11700.0 182.084381 12106.0 183.091553 16801.0 184.075455 2399.0 201.973557 3531.0 225.040848 3737.0 225.06369 41380.0 225.138474 55760.0 225.195496 4257.0 227.041763 2705.0 243.136673 2138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116730 PEPMASS=275.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-4-[(2-fluorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccccc1F INCHI=InChI=1S/C16H15FO3/c1-11(18)12-7-8-15(16(9-12)19-2)20-10-13-5-3-4-6-14(13)17/h3-9H,10H2,1-2H3 INCHIAUX=PREWVUKMXVPQFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116730 SCANS=14296 50.015999 4025.0 50.467709 3409.0 51.661579 3322.0 56.965248 50433.0 57.01413 25748.0 59.0298 8892.0 63.02338 4328.0 66.741577 3606.0 73.954826 4420.0 82.399483 4966.0 83.029388 216422.0 85.028267 4399.0 89.038094 27355.0 91.053909 4536.0 95.049118 9060.0 107.028831 15376.0 108.036667 5592.0 108.751221 16301.0 109.044823 19468990.0 109.339661 14649.0 110.048126 23409.0 115.054283 18219.0 123.023933 19959.0 123.044182 63698.0 125.059639 6343.0 128.061768 5162.0 129.069626 17461.0 133.045029 6873.0 137.05957 102787.0 139.055649 53679.0 147.059647 4311.0 150.071136 137964.0 151.075592 4163.0 153.069427 36677.0 154.101898 5825.0 157.06485 37624.0 159.060303 8206.0 159.080276 27724.0 165.054657 21281.0 167.085312 5313.0 173.076141 63238.0 174.022491 4592.0 177.069443 7330.0 179.070145 6679.0 181.064072 6089.0 183.06044 8932.0 185.059692 151036.0 187.091095 15840.0 189.08989 34732.0 192.03389 8450.0 197.075943 23980.0 200.062759 7148.0 201.071243 54998.0 205.10408 13339.0 215.048096 5827.0 215.086334 67339.0 217.085251 40445.0 218.073547 7642.0 222.540863 25311.0 223.056396 20982.0 225.069778 16121.0 231.082932 4592.0 231.544571 27870.0 232.063232 5050.0 233.096924 347260.0 234.047562 27656.0 235.026993 5323.0 240.551147 32299.0 241.053207 3769.0 243.053528 50860.0 243.080948 328680.0 247.112534 64765.0 252.05661 6670.0 254.06221 4576.0 254.562576 27662.0 261.053925 63122.0 263.020844 19875.0 265.035736 8879.0 267.016022 16823.0 275.107361 2928122.0 279.064301 8281.0 284.069611 22204.0 293.03241 15971.0 316.046448 25506.0 384.797394 4435.0 430.691711 4362.0 567.963013 3688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116731 PEPMASS=269.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,4'-Dimethoxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ INCHIAUX=HDXVSZWKIHQDES-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116731 SCANS=14297 50.015671 262710.0 51.02338 511251.0 53.00285 65211.0 53.039131 1497540.0 53.810879 39961.0 55.018391 327924.0 59.826118 37361.0 65.039093 51201.0 68.997383 42772.0 75.043953 49788.0 77.03875 518522.0 79.054573 842312.0 81.033813 864134.0 82.389809 55135.0 91.05439 5150132.0 92.061996 169606.0 93.070267 63916.0 95.049271 3591830.0 102.046333 94751.0 103.054237 4648149.0 104.274223 69883.0 105.033524 57718820.0 105.069679 1200002.0 107.049423 320927.0 108.056931 69358.0 109.028473 246507.0 109.06411 68221.0 115.054291 349855.0 118.041389 296202.0 119.049103 1092252.0 120.057053 810574.0 121.064423 403598.0 122.036118 65303.0 123.044052 83185.0 124.052063 1413487.0 130.041321 265967.0 131.049179 12747708.0 132.056931 1950280.0 133.028229 774405.0 133.064926 1179680.0 135.044006 272155.0 135.080093 291359.0 137.059525 318512.0 138.067474 105719.0 139.075378 1368199.0 146.035934 291619.0 147.0439 1087310.0 148.051834 5681018.0 149.059708 676243.0 151.038834 59919.0 151.075317 266463.0 156.998459 44520.0 159.043503 73025.0 160.051773 1572527.0 161.060333 345352.0 163.075348 15332987.0 165.054291 411177.0 165.069916 479037.0 166.077545 288019.0 167.069946 140945.0 167.085297 793364.0 175.038818 107643.0 176.028992 90477.0 176.046738 2552439.0 177.053848 70715.0 177.069504 87522.0 178.077911 190945.0 179.085754 469275.0 180.092392 68698.0 181.063843 47421.0 181.100906 53407.0 183.080154 233384.0 190.077606 50849.0 191.070175 20163862.0 193.064728 245060.0 194.072891 524855.0 195.080276 1046924.0 205.065414 67741.0 207.080139 1668645.0 208.088562 1064961.0 209.095749 344702.0 210.1026 171923.0 211.074814 396809.0 212.081619 65020.0 222.0672 204377.0 223.075363 770367.0 225.0905 301747.0 226.098328 84979.0 227.106689 712364.0 235.075241 248390.0 236.083084 705528.0 237.090698 718639.0 238.098022 597966.0 239.070633 375701.0 241.122665 397615.0 251.106339 1152311.0 253.08519 402957.0 254.093643 322896.0 269.116913 79308968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116732 PEPMASS=269.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,4'-Dimethoxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ INCHIAUX=HDXVSZWKIHQDES-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116732 SCANS=14298 50.01582 50931.0 51.023472 91688.0 53.039059 396678.0 53.55566 34147.0 55.01836 185441.0 55.054569 67459.0 65.038902 65629.0 66.046722 289009.0 68.026047 476342.0 68.997276 37362.0 74.960541 37867.0 77.038872 158689.0 79.018097 311775.0 79.054466 2916993.0 81.033607 309541.0 82.343872 32103.0 82.351646 35886.0 83.049339 43842.0 89.038727 62428.0 90.046356 92740.0 91.054443 196613.0 92.025726 914990.0 92.357552 41205.0 94.041359 284590.0 95.049187 784925.0 96.020653 69808.0 102.046722 51102.0 103.0541 1982867.0 105.044601 251518.0 105.069794 1686505.0 107.048958 226169.0 109.064728 1326091.0 111.044861 83581.0 115.05397 83259.0 118.041206 3906073.0 118.629723 60654.0 121.064598 265731.0 123.044113 158215.0 125.059731 2165329.0 131.049072 57436.0 132.05719 67568.0 133.064774 31441790.0 135.043991 47348152.0 135.054169 2241817.0 137.059769 1313526.0 146.036179 533482.0 161.059631 43240984.0 194.07254 67495.0 208.087769 232610.0 208.469406 112186.0 209.096329 44910.0 211.075699 150619.0 226.098038 50914.0 236.083069 282628.0 237.091263 50791.0 241.122177 93830.0 251.107254 523446.0 254.092621 337906.0 269.116852 64797172.0 285.654633 42110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116733 PEPMASS=291.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,4'-Dimethoxychalcone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ INCHIAUX=HDXVSZWKIHQDES-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116733 SCANS=14299 56.965229 71911.0 65.602913 3252.0 71.952003 3440.0 110.947853 2766.0 115.293007 3025.0 136.185654 3412.0 173.520599 3101.0 176.02211 4569.0 177.05455 17718.0 178.06105 3828.0 179.016586 3662.0 180.511276 14649.0 181.013733 5265.0 181.032349 3010.0 181.517746 5138.0 182.004456 6198.0 185.000153 3996.0 187.015259 5087.0 187.518753 6782.0 188.021545 7019.0 189.012161 14058.0 189.515762 27545.0 190.019714 4429.0 190.038452 20130.0 192.078705 21645.0 192.511276 28937.0 193.015213 14806.0 193.515808 6420.0 194.005081 21517.0 194.508331 22747.0 195.011688 6204.0 195.064957 15647.0 195.517242 4614.0 196.524399 6773.0 197.009933 3529.0 197.028046 14172.0 197.531815 5934.0 198.016815 6608.0 199.044067 18499.0 200.50769 4444.0 201.516281 111623.0 202.001648 8564.0 202.019394 56253.0 202.521927 7222.0 203.008987 40690.0 203.028076 4873.0 203.513275 62486.0 203.532806 4077.0 204.016449 21788.0 204.521255 7229.0 205.01564 4576.0 206.50766 24857.0 207.009079 6601.0 208.002701 17080.0 208.504181 12488.0 209.028397 58086.0 209.510986 36540.0 209.534393 21568.0 210.015152 13458.0 210.034317 6713.0 210.521591 94858.0 211.006195 12562.0 211.025238 85967.0 211.528061 31204.0 212.014618 74734.0 212.033096 4556.0 212.517044 28417.0 213.022339 13781.0 213.527298 6343.0 214.019318 36083.0 214.52095 12855.0 215.02211 4176.0 215.513855 112051.0 216.01561 47563.0 217.005661 55262.0 217.026245 13383.0 217.509033 17641.0 217.529373 3767.0 218.033478 197726.0 218.536133 105109.0 219.019547 9864.0 219.52681 143625.0 220.029083 55095.0 220.533142 7463.0 221.020981 6997.0 221.533676 12125.0 222.032074 18130.0 222.531876 6985.0 223.025131 88238.0 223.526993 36802.0 224.02713 5503.0 224.519196 108849.0 225.020462 51789.0 225.525406 6167.0 226.009827 70254.0 226.031693 33642.0 226.51178 20766.0 226.534851 6407.0 227.039581 68917.0 227.542664 22196.0 228.533783 6086.0 228.966217 11701.0 229.043686 4518.0 229.542221 29710.0 230.042847 6384.0 230.538818 13931.0 231.03566 23423.0 231.509109 3562.0 231.540985 3715.0 232.030792 491154.0 232.532333 232376.0 233.033844 27547.0 233.523956 96192.0 234.025986 45556.0 234.532455 20957.0 235.035767 13530.0 236.026886 6093.0 237.520981 12420.0 238.046677 21541.0 238.551102 15237.0 239.542664 100842.0 240.044571 54994.0 240.546921 5996.0 241.036041 697580.0 241.537766 308711.0 241.56694 5836.0 242.040207 42541.0 242.545822 15259.0 243.539246 69569.0 244.041138 29407.0 245.032654 5816.0 247.05426 102461.0 247.555481 50290.0 248.056564 5380.0 248.54776 276212.0 249.049301 100557.0 249.554977 35187.0 250.038925 61809.0 250.542465 26697.0 251.049896 83962.0 251.55162 37752.0 252.543945 76803.0 253.045853 40203.0 255.048553 3578.0 255.550461 4125.0 256.05957 395691.0 256.561371 193266.0 257.061737 24859.0 257.553223 5841.0 258.562256 132299.0 258.592255 6194.0 259.063904 84540.0 259.563782 12246.0 260.055695 164290.0 260.55777 74531.0 261.058777 14694.0 262.559113 26759.0 263.059509 12696.0 265.064392 50496.0 265.565979 25933.0 267.567535 379618.0 268.069122 234155.0 268.102417 5678.0 268.569061 25495.0 270.070831 34895.0 270.573486 21557.0 271.563019 33353.0 272.064087 14349.0 276.571686 14040.0 277.074799 11923.0 279.075104 73106.0 279.576691 49956.0 280.078796 4826.0 290.584991 14510.0 291.098816 574587.0 291.192352 116599.0 371.075836 5779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116734 PEPMASS=291.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,4'-Dimethoxychalcone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C17H16O3/c1-19-15-8-3-13(4-9-15)5-12-17(18)14-6-10-16(20-2)11-7-14/h3-12H,1-2H3/b12-5+ INCHIAUX=HDXVSZWKIHQDES-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116734 SCANS=14300 73.659607 2584.0 73.944443 2932.0 84.959839 2213.0 92.368149 2527.0 98.984337 4125.0 101.593163 2082.0 103.09095 2345.0 118.587883 2059.0 121.932373 2187.0 266.94873 2262.0 291.098633 231456.0 291.157745 6998.0 291.192078 58675.0 302.767181 2377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116735 PEPMASS=400.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=palmitoyl carnitine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C INCHI=InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1 INCHIAUX=XOMRRQXKHMYMOC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116735 SCANS=14301 51.476311 3412.0 55.054871 22533.0 56.34478 3742.0 57.034031 344920.0 57.070389 281835.0 57.073639 6244.0 58.065659 93965.0 59.073448 26738.0 60.081291 1287998.0 67.054688 92223.0 69.070374 61326.0 71.085953 201581.0 79.054489 6049.0 81.07019 104933.0 83.085892 60265.0 84.081047 89973.0 85.028702 13043363.0 85.101288 64587.0 87.488831 4466.0 89.060127 5246.0 92.373779 5700.0 95.085617 118028.0 97.101578 28998.0 103.039078 17045.0 109.101044 46013.0 123.117104 9537.0 126.055458 9677.0 129.078369 65593.0 136.199707 3563.0 139.659454 4274.0 144.101929 306171.0 162.112839 8214.0 220.637192 3863.0 230.896408 4377.0 239.236771 96750.0 252.171906 5252.0 341.219421 8541.0 341.23053 9126.0 341.268219 572465.0 400.341827 6458680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116736 PEPMASS=422.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=palmitoyl carnitine CollisionEnergy:205060 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C INCHI=InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/p+1 INCHIAUX=XOMRRQXKHMYMOC-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116736 SCANS=14302 59.578991 2170.0 62.426571 2473.0 99.118187 2552.0 100.11187 4079.0 107.010384 11714.0 115.352859 2661.0 157.947601 2935.0 182.582733 2535.0 363.250153 291657.0 422.323975 25846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116737 PEPMASS=339.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=butyl 2-(6-bromo-4-oxo-3-hydroquinazolin-3-yl)acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)Cn1cnc2ccc(Br)cc2c1=O INCHI=InChI=1S/C14H15BrN2O3/c1-2-3-6-20-13(18)8-17-9-16-12-5-4-10(15)7-11(12)14(17)19/h4-5,7,9H,2-3,6,8H2,1H3 INCHIAUX=RGRNZIOCNLKPKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116737 SCANS=14303 92.380966 3622.0 94.157677 3617.0 94.759827 3127.0 119.036331 56830.0 133.051712 23440.0 146.047226 13334.0 160.062286 11711.0 169.959641 48786.0 177.75383 2933.0 178.037064 11270.0 181.959839 26310.0 197.95462 96972.0 206.955032 93973.0 207.93869 60518.0 208.970779 79339.0 209.954605 124681.0 209.977127 6103.0 224.9655 2599496.0 225.949448 500606.0 225.968567 9517.0 227.965073 4171.0 236.965561 28310.0 237.973877 6227.0 238.981094 79867.0 264.960327 25647.0 269.962708 4487.0 282.970795 1508676.0 283.490906 3734.0 292.646606 4071.0 339.033234 1851477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116738 PEPMASS=324.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-methoxy-2-methyl-1-(3-methylphenyl)indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(-c2cccc(C)c2)c2ccc(OC)cc12 INCHI=InChI=1S/C20H21NO3/c1-5-24-20(22)19-14(3)21(15-8-6-7-13(2)11-15)18-10-9-16(23-4)12-17(18)19/h6-12H,5H2,1-4H3 INCHIAUX=KLPJDTQEUFEICQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116738 SCANS=14304 79.054314 2658.0 82.39257 3222.0 84.959953 3600.0 91.054176 5699.0 105.070053 30161.0 121.064728 20082.0 135.080872 25148.0 144.080521 35198.0 145.052261 5202.0 152.231308 3229.0 152.498871 3509.0 160.075455 12783.0 168.645386 2979.0 191.073547 3728.0 192.080414 59884.0 193.08931 4515.0 194.096619 15191.0 195.068115 3499.0 204.080994 15472.0 205.088257 12667.0 206.095978 50677.0 207.10405 93443.0 207.125046 4988.0 208.111938 222532.0 209.119446 23122.0 210.091797 4836.0 218.096588 18998.0 219.10347 27473.0 220.075272 102199.0 220.110947 21564.0 220.618195 2662.0 221.119492 78795.0 222.091431 65857.0 222.127853 18391.0 224.106628 5194.0 234.090973 108260.0 234.127258 10222.0 235.098877 122504.0 236.106705 570139.0 237.114578 282937.0 248.071655 6101.0 249.113586 6844.0 250.122162 78334.0 251.130173 303193.0 252.103683 22957.0 252.137665 218277.0 262.084961 3383.0 263.093872 431787.0 264.099213 2923.0 265.14621 5448.0 277.105835 5136.0 278.117279 2045411.0 279.121613 4695.0 280.096436 78072.0 280.169403 62143.0 281.103058 11423.0 295.119843 38056.0 296.127563 67283.0 306.597748 4018.0 324.158783 847203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116739 PEPMASS=323.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-methoxy-2-methyl-1-(3-methylphenyl)indole-3-carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(-c2cccc(C)c2)c2ccc(OC)cc12 INCHI=InChI=1S/C20H21NO3/c1-5-24-20(22)19-14(3)21(15-8-6-7-13(2)11-15)18-10-9-16(23-4)12-17(18)19/h6-12H,5H2,1-4H3 INCHIAUX=KLPJDTQEUFEICQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116739 SCANS=14305 50.083561 2819.0 67.940086 2659.0 73.947746 3249.0 76.992821 2817.0 77.909622 2829.0 132.081726 3370.0 191.072144 3016.0 192.080185 3656.0 193.088669 20286.0 204.080612 20300.0 205.088852 5405.0 206.096359 46035.0 207.104279 35388.0 208.111664 142361.0 210.090942 3232.0 210.440994 5501.0 216.250107 2864.0 217.089325 10248.0 218.095825 47111.0 219.066376 3836.0 219.103729 45177.0 220.075363 37485.0 220.111298 11019.0 221.082718 21480.0 221.120438 5713.0 222.128082 19463.0 233.082962 6693.0 234.091049 198013.0 235.098694 179360.0 236.106567 392907.0 248.106613 94420.0 249.114731 43774.0 250.122177 254373.0 251.130157 240746.0 252.101593 169869.0 261.07843 13193.0 262.085541 45108.0 263.093292 33038.0 264.101593 99834.0 265.074371 3177.0 265.10791 4079.0 266.116852 12702.0 276.101379 261025.0 277.109253 71660.0 278.117157 352665.0 279.088715 46163.0 280.097076 330087.0 280.131989 48653.0 281.103607 3179.0 294.111786 53313.0 295.119904 121782.0 308.127411 158922.0 323.15094 1529074.0 566.194336 3168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116740 PEPMASS=404.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]t hiophene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc1OC INCHI=InChI=1S/C21H25NO5S/c1-12(2)27-21(24)18-14-7-5-6-8-17(14)28-20(18)22-19(23)13-9-10-15(25-3)16(11-13)26-4/h9-12H,5-8H2,1-4H3,(H,22,23) INCHIAUX=SKSXXESXTVWIKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116740 SCANS=14306 51.023411 17654.0 52.94429 3366.0 53.039101 101023.0 53.482571 3365.0 53.51091 2957.0 55.018269 14649.0 65.038857 30287.0 66.043053 3613.0 66.046852 80741.0 67.054611 5294.0 68.026016 4863.0 68.99749 25838.0 69.033913 26047.0 73.402046 2544.0 75.044441 2892.0 77.038742 24213.0 78.046593 4037.0 79.01815 7395.0 79.054543 256585.0 81.033684 25259.0 81.070129 51205.0 82.041603 15713.0 83.049187 5331.0 85.028252 4856.0 91.054314 21630.0 92.025688 19603.0 92.366463 3881.0 94.041458 144616.0 95.013069 5400.0 95.0494 44758.0 97.028816 4479.0 98.036461 38234.0 105.033592 26963.0 105.04454 6527.0 107.012909 7518.0 107.04911 30109.0 109.028427 67363.0 109.064774 131523.0 111.00769 34839.0 113.060387 3788.0 118.643707 4700.0 121.028023 28311.0 122.036201 195241.0 126.031174 92996.0 135.044403 7201.0 136.195129 3735.0 137.023331 12449.0 137.059311 12324.0 141.05455 28004.0 154.025528 23447.0 155.070221 179241.0 165.054565 4815660.0 165.604782 4314.0 166.057678 76601.0 180.04776 16710.0 198.163681 3108.0 206.027512 6176.0 213.028595 3309.0 225.989792 3071.0 291.582703 2990.0 344.094604 615879.0 356.84436 3604.0 362.106415 22890.0 376.737061 3138.0 404.150909 104918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116741 PEPMASS=426.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]t hiophene-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc1OC INCHI=InChI=1S/C21H25NO5S/c1-12(2)27-21(24)18-14-7-5-6-8-17(14)28-20(18)22-19(23)13-9-10-15(25-3)16(11-13)26-4/h9-12H,5-8H2,1-4H3,(H,22,23) INCHIAUX=SKSXXESXTVWIKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116741 SCANS=14307 51.586761 2480.0 59.209011 2776.0 83.00238 3141.0 104.275146 3749.0 111.607391 2509.0 127.976089 2675.0 134.688309 3048.0 165.05481 28294.0 188.620758 2884.0 199.97789 2544.0 202.029221 20811.0 205.046799 22225.0 209.073471 2795.0 220.040329 3927.0 262.61264 2670.0 340.096985 15857.0 366.076477 32786.0 384.087036 447532.0 407.106323 4588.0 425.113831 20092.0 426.134064 2463402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116742 PEPMASS=296.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E,3E)-4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azabuta-1,3-dienyl)-4-pyridy lcarboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccncc1 INCHI=InChI=1S/C16H13N3O3/c20-16(13-5-8-17-9-6-13)19-18-7-1-2-12-3-4-14-15(10-12)22-11-21-14/h1-10H,11H2,(H,19,20)/b2-1+,18-7+ INCHIAUX=ZGPGDFLTEWTNKH-RFFZPADBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116742 SCANS=14308 50.015598 57283.0 52.08165 30590.0 56.049931 76265.0 65.038948 935942.0 66.034241 436712.0 67.041969 209643.0 78.034081 2892184.0 79.041908 4753292.0 80.049728 56260712.0 89.038696 944909.0 91.054428 312001.0 92.04953 1883802.0 93.044777 3615759.0 94.028542 38365.0 94.052689 843366.0 94.065163 815379.0 95.037086 40501.0 95.060417 3366135.0 96.044472 855499.0 100.570129 41885.0 103.054153 6596892.0 104.049393 48389.0 104.310127 35953.0 105.044647 6779277.0 106.028687 2464301.0 107.036438 2047749.0 108.044083 166435.0 109.063553 62006.0 111.031433 18253050.0 113.035141 60414.0 115.053673 43101.0 116.049431 712445.0 117.033386 760538.0 117.057213 357115.0 118.064957 1238344.0 119.060051 46822.0 120.044746 180394.0 120.055542 4669540.0 121.039551 28716002.0 122.047462 664382.0 122.968399 41707.0 123.05513 12748285.0 123.268211 37816.0 128.048645 43778.0 131.048859 1176863.0 131.060196 466269.0 132.044403 60805.0 134.059814 1052733.0 135.043991 884805.0 137.034271 132331.0 137.058197 2176813.0 144.044434 413697.0 146.059799 550123.0 147.043808 669295.0 148.039185 137054.0 148.0504 2180044.0 159.043869 21682834.0 160.038788 213166.0 160.052185 55551.0 163.063721 38988.0 174.054703 2344810.0 176.070114 829206.0 189.065247 633256.0 214.084702 64084.0 217.060547 60403.0 238.085114 214134.0 239.094818 284839.0 241.096146 173362.0 242.080688 53153.0 251.08316 37913.0 254.068741 72151.0 268.10849 480946.0 269.09314 312114.0 278.091919 155325.0 296.102325 69437568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116743 PEPMASS=294.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E,3E)-4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azabuta-1,3-dienyl)-4-pyridy lcarboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccncc1 INCHI=InChI=1S/C16H13N3O3/c20-16(13-5-8-17-9-6-13)19-18-7-1-2-12-3-4-14-15(10-12)22-11-21-14/h1-10H,11H2,(H,19,20)/b2-1+,18-7+ INCHIAUX=ZGPGDFLTEWTNKH-RFFZPADBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116743 SCANS=14309 58.111591 2011.0 58.29747 2779.0 85.879433 2347.0 89.884377 1860.0 93.034721 2676.0 103.030159 37892.0 104.325279 2634.0 119.049751 2264.0 126.103447 2638.0 129.232986 2177.0 131.335541 2500.0 144.045181 27061.0 147.019699 2298.0 158.03952 2231.0 159.045502 3660.0 172.039825 2995.0 214.338531 2381.0 237.079346 4044.0 290.429474 2445.0 294.088501 96786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116744 PEPMASS=318.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E,3E)-4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azabuta-1,3-dienyl)-4-pyridy lcarboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccncc1 INCHI=InChI=1S/C16H13N3O3/c20-16(13-5-8-17-9-6-13)19-18-7-1-2-12-3-4-14-15(10-12)22-11-21-14/h1-10H,11H2,(H,19,20)/b2-1+,18-7+ INCHIAUX=ZGPGDFLTEWTNKH-RFFZPADBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116744 SCANS=14310 55.818199 2352.0 59.222191 2621.0 73.970253 3082.0 111.031113 2341.0 136.246475 2644.0 181.906342 2438.0 208.883087 3208.0 235.055756 3159.0 294.880341 2413.0 294.917969 3479.0 318.084412 1567332.0 336.094635 9520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116745 PEPMASS=330.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E,3E)-4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azabuta-1,3-dienyl)-4-pyridy lcarboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccncc1 INCHI=InChI=1S/C16H13N3O3/c20-16(13-5-8-17-9-6-13)19-18-7-1-2-12-3-4-14-15(10-12)22-11-21-14/h1-10H,11H2,(H,19,20)/b2-1+,18-7+ INCHIAUX=ZGPGDFLTEWTNKH-RFFZPADBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116745 SCANS=14311 53.83419 2026.0 57.126801 2397.0 99.925507 5022.0 103.030151 18821.0 123.546593 2692.0 130.841446 2472.0 137.150772 2404.0 144.045212 12197.0 155.269012 2150.0 208.862778 11204.0 220.699219 2428.0 261.849915 3484.0 294.088745 68453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116746 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethyl-4-hydroxycoumarin CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(=O)cc(O)c2cc1C INCHI=InChI=1S/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3 INCHIAUX=AYHZQBMBPNZPEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116746 SCANS=14312 51.02367 2853.0 53.039188 5492.0 55.934971 3865.0 56.942589 3101.0 67.05471 24277.0 68.997566 763544.0 71.929932 4826.0 72.937523 34335.0 77.03878 3471.0 79.054588 58595.0 90.948128 5603.0 91.054443 186566.0 93.070023 123388.0 95.049187 5758.0 95.085678 126156.0 103.054237 31745.0 104.061981 12956.0 104.310913 3925.0 105.044197 3033.0 105.069946 119815.0 107.049309 5087.0 107.085579 40588.0 108.056961 65968.0 108.904251 5752.0 111.461487 4429.0 113.963814 58307.0 115.05407 5242.0 117.06974 58117.0 118.684227 3384.0 119.085587 271391.0 119.962219 5542.0 121.064888 148522.0 122.969208 16877.0 123.080467 1421811.0 128.062698 5113.0 128.950485 5461.0 129.06987 13730.0 130.966248 3740.0 131.974106 21442.0 132.056671 22659.0 133.075989 27327.0 135.080292 33125.0 136.462173 3804.0 141.958588 6631.0 145.46756 11006.0 147.080444 128026.0 148.977341 14584.0 149.059753 1294537.0 149.956146 4633.0 154.989426 3443.0 158.961151 6202.0 159.969376 4998.0 167.070267 262216.0 168.18602 2981.0 173.05983 5900.0 190.387787 3167.0 191.070267 5156856.0 191.756546 5060.0 194.300705 3081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116747 PEPMASS=189.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-Dimethyl-4-hydroxycoumarin CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(=O)cc(O)c2cc1C INCHI=InChI=1S/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3 INCHIAUX=AYHZQBMBPNZPEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116747 SCANS=14313 71.325256 2775.0 73.981682 2675.0 88.441093 2516.0 112.186913 2751.0 143.050278 3920.0 144.057587 20845.0 144.897507 2907.0 144.944717 2580.0 145.065735 2042459.0 149.377899 2772.0 160.891876 3381.0 189.055542 1789994.0 191.332626 2764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116748 PEPMASS=213.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethyl-4-hydroxycoumarin CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(=O)cc(O)c2cc1C INCHI=InChI=1S/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3 INCHIAUX=AYHZQBMBPNZPEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116748 SCANS=14314 52.56451 1991.0 57.16975 2287.0 70.065483 2895.0 75.026558 2548.0 82.417572 2356.0 88.076042 27731.0 92.400513 2645.0 99.814346 2905.0 104.423897 2148.0 109.101334 2323.0 119.93454 1955.0 187.260025 1922.0 191.404434 2146.0 213.052261 61062.0 213.160141 4971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116749 PEPMASS=379.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-Dimethyl-4-hydroxycoumarin CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(=O)cc(O)c2cc1C INCHI=InChI=1S/C11H10O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h3-5,12H,1-2H3 INCHIAUX=AYHZQBMBPNZPEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116749 SCANS=14315 59.418701 2561.0 71.961281 2586.0 80.389038 2801.0 82.430412 2438.0 92.412483 3379.0 101.189003 2558.0 118.966499 5020.0 142.452911 2467.0 145.065811 90071.0 146.961105 68882.0 158.033752 2403.0 174.956192 73060.0 174.972855 3852.0 189.055664 179791.0 203.069199 2463.0 211.702805 5649.0 242.943619 19356.0 322.223999 2577.0 387.080261 2394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116750 PEPMASS=346.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-5-7-15(8-6-13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=VKRACHLFFSPYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116750 SCANS=14316 50.1521 2358.0 51.023281 5316.0 51.348808 2465.0 51.894119 2699.0 52.71463 3300.0 53.03907 64349.0 55.018188 4956.0 55.054699 3066.0 65.039047 27956.0 66.046722 12195.0 66.740082 2558.0 67.054451 5724.0 68.026001 3631.0 68.997337 3907.0 69.033981 4080.0 72.056839 2911.0 75.04409 19157.0 79.054512 179208.0 81.033752 113158.0 81.070152 83390.0 82.041122 4083.0 83.049187 6654.0 85.028473 5813.0 91.054314 15877.0 92.025864 4023.0 92.373413 3027.0 93.033447 13401.0 94.041344 29114.0 95.049072 31675.0 96.057022 84718.0 105.044342 3720.0 105.069679 4829.0 107.049004 15140.0 108.057114 29415.0 109.028328 18403.0 109.056519 4653.0 109.064796 119864.0 111.080406 37722.0 111.338203 2943.0 113.023087 26107.0 113.059341 27592.0 117.057228 42014.0 121.028419 25194.0 121.064743 3703.0 122.036179 97570.0 123.043732 13401.0 124.051903 200857.0 125.059273 4686.0 128.046738 46090.0 132.080673 131458.0 134.036026 11681.0 135.04393 4919.0 137.023193 43170.0 139.03833 3924.0 139.075302 298443.0 141.018463 41871.0 141.054977 3575.0 143.07016 15336.0 148.075089 4297.0 149.083405 6318.0 151.038727 36025.0 152.046738 410084.0 154.062729 6658.0 155.033249 4087.0 156.041611 85710.0 160.075989 22116.0 164.07077 4668.0 165.053879 4968.0 166.062393 14310.0 167.070999 6629.0 170.057266 4113.0 176.069885 4747.0 178.085953 38262.0 180.040939 4194.0 184.036758 32578.0 185.081039 19476.0 192.065445 86078.0 192.084991 3159.0 194.080856 12718.0 195.065094 3150799.0 204.06427 11268.0 205.0737 4020.0 208.060104 24198.0 215.362305 3087.0 222.075729 25817.0 238.107025 142489.0 238.133606 5710.0 252.103043 4215.0 259.335327 3154.0 298.143738 3368.0 328.153198 30795.0 346.164459 93878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116751 PEPMASS=368.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-5-7-15(8-6-13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=VKRACHLFFSPYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116751 SCANS=14317 56.393879 2716.0 71.228622 2237.0 104.284264 3461.0 104.712242 2240.0 118.65303 2510.0 157.970718 2454.0 368.146271 999696.0 393.923462 2491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116752 PEPMASS=380.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-5-7-15(8-6-13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=VKRACHLFFSPYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116752 SCANS=14318 54.898979 2283.0 59.067211 2065.0 64.584633 2321.0 66.749062 3044.0 92.386322 3012.0 136.222946 2666.0 146.96077 4450.0 174.957108 3055.0 175.959045 3575.0 242.721542 2614.0 419.530884 2768.0 765.957642 2558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116753 PEPMASS=390.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-5-7-15(8-6-13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=VKRACHLFFSPYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116753 SCANS=14319 60.548599 2262.0 62.741699 2223.0 107.050148 17874.0 111.347252 2215.0 118.671387 2347.0 176.17952 2228.0 217.214813 2453.0 235.183075 2456.0 247.360779 2167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116754 PEPMASS=363.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[3-(4-pyridylcarbonyl)phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)c3ccncc3)c2)cc1OC INCHI=InChI=1S/C21H18N2O4/c1-26-18-7-6-16(13-19(18)27-2)21(25)23-17-5-3-4-15(12-17)20(24)14-8-10-22-11-9-14/h3-13H,1-2H3,(H,23,25) INCHIAUX=OLRKOGBBUXFCJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116754 SCANS=14320 53.03904 12661.0 67.771179 2422.0 70.03289 2438.0 78.033928 4149.0 79.05452 22018.0 81.070023 3341.0 94.041496 4207.0 105.033333 3574.0 106.028664 18015.0 107.047974 2436.0 109.028 14442.0 109.064697 12507.0 111.007248 3666.0 111.031227 10004.0 114.637466 2423.0 121.028442 4807.0 122.035583 17448.0 124.051712 72581.0 126.030823 13934.0 136.465744 2641.0 139.075089 18228.0 149.022934 13509.0 151.03862 29116.0 154.064621 5069.0 155.070297 14707.0 165.05426 358089.0 182.060974 5867.0 197.070633 10997.0 198.053741 2986.0 225.065536 10393.0 319.105499 5008.0 347.101898 22100.0 363.133087 386341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116755 PEPMASS=361.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[3-(4-pyridylcarbonyl)phenyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)c3ccncc3)c2)cc1OC INCHI=InChI=1S/C21H18N2O4/c1-26-18-7-6-16(13-19(18)27-2)21(25)23-17-5-3-4-15(12-17)20(24)14-8-10-22-11-9-14/h3-13H,1-2H3,(H,23,25) INCHIAUX=OLRKOGBBUXFCJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116755 SCANS=14321 51.237701 2012.0 66.752197 2064.0 68.392303 2622.0 69.034653 3696.0 73.966171 2250.0 92.392357 2898.0 92.617531 2194.0 95.013779 2575.0 97.02977 2505.0 105.021782 24551.0 107.013878 5527.0 118.672333 2901.0 147.319 2316.0 161.383911 2421.0 176.867218 2586.0 215.504822 2246.0 287.08374 3293.0 315.078064 8062.0 330.065186 11481.0 331.073486 23999.0 345.087982 15597.0 360.985992 9807.0 361.119202 108148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116756 PEPMASS=385.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[3-(4-pyridylcarbonyl)phenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)c3ccncc3)c2)cc1OC INCHI=InChI=1S/C21H18N2O4/c1-26-18-7-6-16(13-19(18)27-2)21(25)23-17-5-3-4-15(12-17)20(24)14-8-10-22-11-9-14/h3-13H,1-2H3,(H,23,25) INCHIAUX=OLRKOGBBUXFCJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116756 SCANS=14322 52.979012 2445.0 61.842209 2238.0 73.945633 2565.0 92.36776 2940.0 98.572449 2287.0 104.270821 2392.0 118.641769 2713.0 134.045578 2352.0 220.715973 2908.0 229.887772 2728.0 385.115021 390314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116757 PEPMASS=397.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[3-(4-pyridylcarbonyl)phenyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)c3ccncc3)c2)cc1OC INCHI=InChI=1S/C21H18N2O4/c1-26-18-7-6-16(13-19(18)27-2)21(25)23-17-5-3-4-15(12-17)20(24)14-8-10-22-11-9-14/h3-13H,1-2H3,(H,23,25) INCHIAUX=OLRKOGBBUXFCJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116757 SCANS=14323 50.910751 2099.0 55.25396 2123.0 73.967583 2419.0 90.933411 5163.0 105.021942 25346.0 107.01387 14337.0 121.028961 2230.0 123.00872 3403.0 138.531601 2701.0 155.44249 2164.0 192.930008 3848.0 213.1035 2701.0 315.076813 17473.0 317.092316 14216.0 330.064514 21667.0 331.072906 74825.0 345.087952 43966.0 346.09549 4976.0 361.119232 216933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116758 PEPMASS=371.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-3-(6,7-dimethoxy(2H-benzo[d]1,3-dio xolen-5-yl))prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C=CC(=O)c2ccc3c(c2)OCCO3)cc2c(c1OC)OCO2 INCHI=InChI=1S/C20H18O7/c1-22-18-13(10-17-19(20(18)23-2)27-11-26-17)3-5-14(21)12-4-6-15-16(9-12)25-8-7-24-15/h3-6,9-10H,7-8,11H2,1-2H3/b5-3+ INCHIAUX=BXCOEHUKHMWWQW-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116758 SCANS=14324 53.039009 3698.0 55.018341 3300.0 55.298599 2731.0 56.965172 17983.0 57.070278 2998.0 61.665081 2890.0 67.054848 3113.0 68.997421 11944.0 69.033852 6954.0 79.054703 26903.0 82.390717 3780.0 89.038673 3940.0 91.054222 19099.0 92.37043 3425.0 93.070137 20724.0 95.013 5461.0 95.049263 4863.0 101.042084 2887.0 103.054008 11528.0 105.033073 6077.0 105.069473 5319.0 107.012833 64090.0 107.049088 12413.0 107.949516 3027.0 113.022774 5843.0 115.053543 3454.0 117.033447 4073.0 118.041397 3702.0 121.02858 3776.0 121.064697 33345.0 123.04393 14042.0 125.023376 3640.0 125.05899 2725.0 131.049332 4149.0 132.057327 4245.0 133.028458 4690.0 133.444962 2723.0 134.03627 12663.0 135.044144 5084.0 136.194504 4784.0 137.022797 6458.0 149.059814 549524.0 150.518799 17013.0 153.055038 31239.0 154.017746 7158.0 159.524445 49330.0 161.024155 2865.0 161.059738 65855.0 162.030701 15125.0 163.038727 847275.0 163.314774 2683.0 168.528976 11993.0 172.028076 242490.0 172.529846 20829.0 173.017792 19724.0 173.521576 14911.0 177.018311 13724.0 177.054596 7317.0 181.033463 267642.0 181.535294 16395.0 182.022705 15247.0 182.526428 20008.0 183.536179 25921.0 185.028244 3774.0 189.054611 296617.0 190.024979 3692.0 192.041809 197701.0 192.541245 19539.0 205.050247 4472.0 209.04425 62106.0 213.090347 18540.0 220.036636 258703.0 225.053421 4010.0 226.061935 5072.0 235.05986 81924.0 237.054367 23540.0 239.070679 4692.0 253.049042 21321.0 254.05719 13369.0 255.063034 3322.0 256.864777 3034.0 258.049072 3459.0 267.065155 48265.0 268.072052 18068.0 268.262848 4553.0 269.081299 63238.0 270.081787 4949.0 282.052948 5924.0 283.061432 4475.0 288.054077 275462.0 288.555817 54346.0 289.04425 12331.0 297.059326 154530.0 297.560455 38754.0 306.064392 40971.0 306.568115 4589.0 307.125793 3860.0 308.5672 46508.0 309.064301 21827.0 310.015869 11129.0 311.022858 32836.0 312.026367 3984.0 313.072174 5094.0 318.064911 47322.0 318.569489 6239.0 325.038696 30007.0 325.136261 11602.0 327.071136 15713.0 328.025482 12591.0 329.038544 28706.0 329.101624 506631.0 329.57196 10684.0 336.075195 3728.0 339.087311 11516.0 343.048218 28603.0 357.027039 3367.0 371.112183 249726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116759 PEPMASS=393.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-3-(6,7-dimethoxy(2H-benzo[d]1,3-dio xolen-5-yl))prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C=CC(=O)c2ccc3c(c2)OCCO3)cc2c(c1OC)OCO2 INCHI=InChI=1S/C20H18O7/c1-22-18-13(10-17-19(20(18)23-2)27-11-26-17)3-5-14(21)12-4-6-15-16(9-12)25-8-7-24-15/h3-6,9-10H,7-8,11H2,1-2H3/b5-3+ INCHIAUX=BXCOEHUKHMWWQW-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116759 SCANS=14325 63.93177 3740.0 84.741043 3711.0 92.365921 5025.0 92.896217 3677.0 94.479912 3374.0 98.336433 3758.0 104.271248 4767.0 113.548691 3687.0 126.822723 3268.0 154.04248 3923.0 210.068085 6460.0 215.031097 13693.0 238.062515 12553.0 240.077652 21066.0 260.045013 4955.0 267.064606 43474.0 268.036163 15379.0 268.072296 19464.0 270.05304 4391.0 283.059998 182469.0 295.058777 28715.0 296.067352 38399.0 303.426239 3385.0 311.053253 3991.0 312.06012 5940.0 314.057709 17703.0 316.033447 5134.0 323.054169 21289.0 324.062347 869042.0 329.082489 45006.0 331.015991 5923.0 331.057159 93492.0 333.038788 7831.0 339.085876 2603363.0 340.096802 3828.0 341.815582 4501.0 346.046295 29294.0 347.051758 16124.0 348.059448 34882.0 349.06723 7297.0 361.067932 264499.0 363.083344 636283.0 378.070526 15327.0 379.078278 799663.0 391.078796 3985.0 393.093872 2665489.0 411.103577 16411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116760 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116760 SCANS=14326 50.015781 6267.0 51.02364 7916.0 51.788502 3547.0 53.039181 7245.0 55.018429 42062.0 56.965149 3612.0 65.039032 118594.0 68.997421 14564.0 71.013199 7286.0 73.944908 5439.0 77.0392 20929.0 79.018089 5160.0 79.054657 74640.0 81.033836 31919.0 89.038689 40458.0 91.054558 17571.0 93.033592 59709.0 94.041519 19290.0 95.049294 133992.0 98.036713 6981.0 103.054337 9926.0 104.270317 4885.0 105.033569 1657445.0 107.049187 164090.0 108.020653 4563.0 109.028671 7039.0 111.044022 62515.0 115.054024 38463.0 116.986076 5041.0 121.028503 4671016.0 122.036301 8259.0 128.062042 118543.0 129.069748 60528.0 131.049316 69426.0 133.028503 1662570.0 134.036575 23454.0 135.044037 68564.0 139.038971 4419.0 141.070496 34897.0 143.085724 129237.0 145.064575 8747.0 149.023087 54144.0 151.039017 336318.0 152.06189 152876.0 153.069885 741653.0 154.077728 23615.0 155.085678 43571.0 157.064789 74408.0 161.023529 23321.0 162.03183 19440.0 165.069885 335437.0 168.057312 15961.0 169.064941 53648.0 170.073135 6434.0 171.063751 4590.0 171.080368 304015.0 181.064774 1612474.0 182.072128 55466.0 183.080719 21510.0 184.05072 40937.0 185.060074 65298.0 193.065109 24461.0 194.072586 10119.0 197.059235 103805.0 198.067551 32185.0 199.075424 671295.0 209.059265 586720.0 210.067078 34702.0 211.074768 48067.0 212.048859 4796.0 213.054886 8609.0 214.427795 4604.0 220.733032 4915.0 226.036911 7927.0 226.062515 229105.0 227.070114 352586.0 237.054565 240083.0 253.049118 18428.0 254.013596 20518.0 254.055634 22410.0 255.064972 17817240.0 256.123749 25308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116761 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116761 SCANS=14327 66.747871 2366.0 73.959038 2344.0 82.401688 2365.0 93.034279 3307.0 99.169647 2579.0 116.92878 3305.0 118.661903 2191.0 121.029716 17065.0 123.045311 54732.0 132.021332 2986.0 133.030045 20476.0 133.039246 2599.0 136.219879 2722.0 169.065582 11052.0 195.0448 19356.0 196.050018 18597.0 197.060837 434221.0 209.060608 14415.0 216.921371 8480.0 224.044495 5155.0 225.05571 95015.0 234.932892 4045.0 253.050491 207540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116762 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116762 SCANS=14328 55.018459 13799.0 57.445511 2718.0 65.03891 47287.0 68.997452 276311.0 69.033813 39041.0 79.021942 3133.0 81.033691 64129.0 89.038803 3452.0 91.054268 98280.0 93.033524 5321.0 95.012657 52154.0 105.033157 4498.0 109.028236 54956.0 111.044006 53491.0 118.61731 3984.0 119.049072 512778.0 121.028381 72748.0 121.039726 16832.0 127.038712 23875.0 128.062057 12213.0 131.048828 7607.0 131.085144 3761.0 133.028152 4981.0 137.023254 982853.0 141.06958 40231.0 143.085678 5514.0 145.028305 617406.0 153.069702 37303.0 155.033752 344340.0 157.064972 20059.0 157.931366 3235.0 159.080505 14498.0 163.039154 24299.0 165.069458 16398.0 169.064728 75135.0 171.080338 35876.0 181.06424 44755.0 187.038834 6968.0 187.075455 41057.0 199.075241 53451.0 209.06044 6665.0 213.055344 31948.0 227.070038 127218.0 231.568817 3289.0 237.007202 11966.0 237.054916 15848.0 254.056686 4022.0 255.064758 7647840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116763 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116763 SCANS=14329 59.875 2822.0 60.53194 3967.0 61.336391 3288.0 65.00296 20667.0 66.737053 3955.0 82.392151 4233.0 82.624657 2839.0 83.163223 3692.0 83.518806 2967.0 89.039551 84137.0 89.787521 2983.0 91.018883 826214.0 91.652107 3211.0 93.034416 59740.0 95.050537 6764.0 97.247612 3473.0 103.019043 20339.0 105.034142 4415.0 107.013512 5664.0 116.703812 3531.0 116.928574 3478.0 117.034691 4512103.0 123.045387 18740.0 131.013214 4557.0 132.021698 38706.0 133.029572 781937.0 135.008865 1131525.0 141.034515 7660.0 145.029968 6592.0 152.063126 6026.0 153.019348 489363.0 153.070312 4974.0 155.050034 5097.0 158.214783 4105.0 159.008408 5932.0 159.046234 4925.0 160.017059 5831.0 167.050125 17068.0 169.065384 37445.0 172.575134 3826.0 180.057968 109421.0 181.065903 48622.0 182.038788 13863.0 183.045288 27433.0 185.060806 77163.0 193.048798 4884.0 195.045227 19377.0 196.053223 52685.0 197.060806 101738.0 207.044739 6151.0 208.05307 148065.0 209.060837 150647.0 210.032623 15715.0 211.040009 72997.0 216.924103 10677.0 223.039719 64453.0 224.047897 196783.0 225.055664 131985.0 226.027481 14755.0 235.039047 7232.0 240.04335 6399.0 251.999146 5983.0 252.042923 69373.0 253.050766 7494268.0 254.108948 4073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116764 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116764 SCANS=14330 53.093479 2283.0 56.450249 1853.0 59.7309 2121.0 61.011101 2705.0 72.66613 2498.0 82.374123 2265.0 84.959618 4423.0 86.313133 2008.0 92.347794 2455.0 94.417084 2062.0 104.255829 2189.0 118.616928 2449.0 156.787918 2384.0 220.011002 2067.0 241.194244 2121.0 253.874893 3203.0 277.0466 240868.0 277.139771 18272.0 295.057922 5106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116765 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,4'-Dihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116765 SCANS=14331 59.08215 2145.0 62.340462 2379.0 91.018761 9463.0 92.362846 2671.0 104.267761 2832.0 117.034729 64849.0 133.029602 15664.0 135.008713 28325.0 153.019424 13833.0 212.799622 3901.0 220.597305 3160.0 253.050995 230337.0 298.990356 2715.0 400.607239 2936.0 404.532074 2738.0 472.337769 2804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116766 PEPMASS=201.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCCc2c1[nH]c1cc(O)ccc21 INCHI=InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 INCHIAUX=RHVPEFQDYMMNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116766 SCANS=14332 56.050011 4133.0 66.002892 3027.0 67.042 6392.0 68.049858 813381.0 73.953018 3558.0 78.066833 3251.0 78.665352 3116.0 96.93782 6911.0 102.948273 15367.0 103.054657 4160.0 105.069748 14492.0 115.054131 62801.0 117.05719 22917.0 117.069778 7234.0 118.065353 4005.0 129.069656 29381.0 130.065125 4945.0 131.049255 22590.0 132.08075 129971.0 133.052933 10823.0 133.064758 38129.0 134.059555 23117.0 142.064774 31683.0 143.072769 12408.0 146.059738 33178.0 148.075867 5478.0 155.97464 19361.0 156.08046 55712.0 157.064713 6663.0 158.059937 230403.0 159.067688 41926.0 160.075607 3594888.0 166.06543 8030.0 167.073044 43061.0 170.059891 6389.0 172.075684 44932.0 173.107483 13014.0 174.091019 63468.0 176.97995 4227.0 177.956177 16549.0 177.980148 19294.0 181.051224 4746.0 183.067627 91443.0 184.075562 904701.0 185.070755 73669.0 186.078552 430078.0 199.086487 18708.0 200.094116 16432.0 200.36586 5883.0 201.102066 10599746.0 201.84343 5248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116767 PEPMASS=201.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCCc2c1[nH]c1cc(O)ccc21 INCHI=InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 INCHIAUX=RHVPEFQDYMMNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116767 SCANS=14333 56.050121 3786.0 67.042007 6368.0 68.049812 581045.0 73.952293 3689.0 96.937531 3160.0 102.947868 12566.0 104.286392 3605.0 105.069939 13037.0 107.005234 2867.0 115.054153 37501.0 117.057449 24612.0 118.065376 5062.0 121.294098 2851.0 129.069626 22581.0 131.049133 13351.0 132.08075 81816.0 132.958405 4100.0 133.064545 31517.0 134.059906 17342.0 142.064743 19559.0 143.073364 4823.0 146.059738 28351.0 153.958405 7156.0 155.974243 23916.0 156.080414 36119.0 157.065094 12837.0 158.05983 175317.0 159.067398 33694.0 160.075546 2541269.0 166.065186 13371.0 167.073044 19300.0 169.05191 3847.0 170.060135 12915.0 172.075455 38219.0 173.107681 10905.0 174.090851 44355.0 176.980255 6572.0 177.9561 16140.0 177.980194 17899.0 181.051971 4750.0 183.067566 57438.0 184.075455 636912.0 185.070343 47330.0 186.078476 266272.0 199.086304 7348.0 200.094223 14457.0 201.10202 7585921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116768 PEPMASS=199.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCCc2c1[nH]c1cc(O)ccc21 INCHI=InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 INCHIAUX=RHVPEFQDYMMNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116768 SCANS=14334 56.782009 1844.0 66.754173 2136.0 103.923767 2506.0 131.037506 13381.0 132.045456 52436.0 157.040314 13159.0 157.053329 41284.0 158.061066 127895.0 169.039688 2710.0 172.076767 63941.0 183.056412 9825.0 184.064209 59071.0 197.071732 9194.0 198.076416 29425.0 199.087601 434855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116769 PEPMASS=199.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCCc2c1[nH]c1cc(O)ccc21 INCHI=InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,14-15H,4-5H2,1H3 INCHIAUX=RHVPEFQDYMMNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116769 SCANS=14335 59.01342 2625.0 80.531487 2032.0 92.377823 2350.0 104.288193 2567.0 125.284286 2392.0 131.038696 2662.0 132.045929 24308.0 136.218155 2608.0 157.040329 8193.0 157.053696 14135.0 158.061249 72452.0 172.076904 27269.0 183.05687 2739.0 184.064529 27633.0 197.07106 3006.0 198.076813 15469.0 199.087784 275884.0 259.296051 2276.0 263.948883 2485.0 363.027557 2212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116770 PEPMASS=380.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-nitro-12-oxa-8,17-diazaheptacyclo[15.5.2.0<1,18>.0<2,7>.0<8,22>.0<11,21>.0<1 5,20>]tetracosa-2(7),3,5,14-tetraen-9-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC2OCC=C3CN4CCC56c7cc([N+](=O)[O-])ccc7N1C5C2C3CC46 INCHI=InChI=1S/C21H21N3O4/c25-18-9-16-19-13-8-17-21(4-5-22(17)10-11(13)3-6-28-16)14-7-12(24(26)27)1-2-15(14)23(18)20(19)21/h1-3,7,13,16-17,19-20H,4-6,8-10H2 INCHIAUX=PUIXISQSCVEHKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116770 SCANS=14336 53.038952 15190.0 55.018269 8215.0 55.05471 6761.0 56.049992 65283.0 58.06575 3645.0 60.468189 3109.0 65.03862 3858.0 67.054527 24701.0 68.049843 37079.0 69.033798 22631.0 70.065399 8669.0 71.049454 21429.0 79.04998 4190.0 79.054604 78241.0 80.049637 17524.0 81.033432 4710.0 81.070221 101137.0 82.065086 5722.0 83.049171 8232.0 91.054337 71690.0 92.387878 4286.0 93.05732 17212.0 93.070061 105873.0 94.065292 52521.0 95.085533 23020.0 96.080681 23046.0 97.064789 5422.0 98.060432 4381.0 103.053749 4521.0 105.033188 5931.0 105.070007 38384.0 106.065613 29393.0 107.048721 5129.0 107.073021 6629.0 107.085617 24143.0 108.080833 63344.0 109.064651 25361.0 109.088173 18816.0 110.096352 6999.0 117.069603 6467.0 119.085403 23456.0 120.080818 20101.0 121.06472 85963.0 121.101311 4878.0 122.059662 20012.0 122.096001 16340.0 123.080177 7420.0 124.075737 25661.0 129.069687 4694.0 131.085266 15803.0 131.763016 3631.0 132.080719 4497.0 134.096222 22641.0 135.080246 7054.0 138.091354 15613.0 143.072739 13942.0 143.084946 6584.0 144.080627 5839.0 147.080521 13326.0 148.076508 4296.0 149.059433 7446.0 149.097183 5285.0 154.065918 4690.0 155.073105 41884.0 157.987885 4169.0 161.474823 3546.0 167.0728 41359.0 168.081039 6197.0 170.083771 14591.0 175.048462 25131.0 175.064255 12332.0 176.961899 3368.0 180.079269 4725.0 181.088577 30019.0 183.067841 346997.0 185.068741 4378.0 188.471817 3774.0 189.065765 134873.0 193.088715 24596.0 196.062027 4988.0 197.083298 21672.0 198.080429 4280.0 200.05722 7284.0 201.065414 57402.0 202.073212 4262.0 204.079803 3793.0 205.087814 6996.0 212.057343 13448.0 213.065399 22097.0 214.060898 38282.0 215.044922 7797.0 215.081146 16905.0 216.076416 51230.0 218.095963 16674.0 219.067474 34684.0 219.104553 15322.0 220.074905 7810.0 221.083237 109789.0 225.064865 8127.0 226.072769 4723.0 227.045929 12084.0 227.081009 32179.0 229.060486 300574.0 229.097656 16371.0 230.055389 5082.0 232.073425 3915.0 233.084106 38550.0 233.119583 4713.0 234.09198 4064.0 235.098511 14812.0 239.08165 76455.0 241.059769 43688.0 241.096817 4137.0 242.097183 3959.0 243.046051 5818.0 243.075684 76472.0 243.103012 6109.0 244.111374 5487.0 245.055313 4682.0 245.089218 4086.0 245.119247 8021.0 246.090149 19823.0 247.098068 17193.0 249.113663 6471.0 250.073395 8173.0 253.060913 7376.0 253.095932 7489.0 255.076035 60446.0 257.055573 15053.0 257.091492 25518.0 258.090149 17811.0 259.071106 7427.0 260.107513 7997.0 261.11499 46281.0 263.093048 6314.0 265.060699 73138.0 265.097473 17701.0 267.075867 62875.0 267.112274 18811.0 269.0914 7385.0 270.088806 3730.0 271.070526 6957.0 271.099243 15149.0 272.106171 17065.0 273.113586 19080.0 276.101013 6794.0 277.099457 7050.0 277.135437 3773.0 278.105286 5796.0 279.076202 58257.0 279.111023 7144.0 281.093719 7370.0 281.127899 17874.0 282.087769 17452.0 283.072083 6525.0 283.104553 3811.0 284.103973 14122.0 289.102509 3722.0 290.103333 6140.0 291.075867 20907.0 291.114838 21287.0 293.091431 71408.0 293.12674 3799.0 294.094177 4999.0 295.110046 12350.0 302.106354 4709.0 305.13205 6557.0 307.107483 40634.0 309.086548 86208.0 309.122009 18120.0 311.104187 34610.0 312.131989 5165.0 317.090424 15473.0 319.1073 27474.0 320.113037 4274.0 323.140594 6147.0 333.124664 8213.0 334.122345 5234.0 334.16745 7961.0 335.137787 6085.0 336.132568 14549.0 337.11731 14704.0 337.15509 39057.0 338.156128 7151.0 350.159576 16199.0 351.134338 27765.0 352.127991 49720.0 362.150208 5010.0 366.157104 326624.0 380.160156 8448551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116771 PEPMASS=297.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CK 666 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1F INCHI=InChI=1S/C18H17FN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=UXRKUKRXVWJFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116771 SCANS=14337 56.049751 4832.0 56.273628 3751.0 73.952362 3713.0 80.049637 7985.0 84.959923 22627.0 91.054131 63983.0 104.282021 5623.0 115.054123 79354.0 115.061707 4986.0 116.06208 8955.0 117.057327 122037.0 117.069878 240724.0 118.065308 17801.0 123.02404 640384.0 124.027222 15313.0 129.06987 19306.0 130.028915 27417.0 130.06517 186522.0 131.073105 40386.0 131.085526 184557.0 132.08078 37315.0 140.050781 23794.0 141.069672 154931.0 142.065002 25754.0 143.072952 3659924.0 144.080246 15900.0 146.095688 7707.0 156.081329 44208.0 157.088486 143417.0 157.579422 9031.0 158.096405 22717070.0 158.616928 20775.0 158.928101 7585.0 166.066116 282250.0 176.939346 7931.0 208.11972 17273.0 232.927841 17031.0 233.070358 43651.0 250.939148 7182.0 262.101868 18418.0 269.047058 78490.0 280.111969 35363.0 297.139313 863039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116772 PEPMASS=319.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CK 666 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1F INCHI=InChI=1S/C18H17FN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=UXRKUKRXVWJFER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116772 SCANS=14338 67.59549 3098.0 130.039368 3164.0 168.683807 3361.0 185.377518 2976.0 295.859863 3295.0 319.12146 5024319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116773 PEPMASS=196.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-methylcarboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C10H13NO3/c1-11-10(12)7-4-5-8(13-2)9(6-7)14-3/h4-6H,1-3H3,(H,11,12) INCHIAUX=GFQRPXMWTUUBTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116773 SCANS=14339 50.469769 3269.0 51.940491 16578.0 53.039001 10641.0 58.029221 1972611.0 65.038902 5331.0 66.0467 6655.0 67.935257 13462.0 68.997292 3107.0 69.03376 5016.0 72.937447 20145.0 73.958092 3697.0 78.046783 3307.0 79.054527 116813.0 81.033546 15878.0 81.069977 21859.0 83.929901 12294.0 85.94561 5479.0 91.054413 3601.0 92.025757 4535.0 94.041359 40990.0 95.04892 26093.0 96.057083 32156.0 98.035828 3368.0 101.940514 3690.0 102.948196 6789.0 105.03373 3408.0 107.049057 218850.0 108.056778 82777.0 109.028343 243572.0 109.064796 53079.0 113.963531 19554.0 114.645271 3033.0 115.658943 2877.0 117.93528 11729.0 118.943268 15318.0 119.950989 6326.0 122.036179 37905.0 123.043793 14994.0 124.051826 3923476.0 125.059998 22870.0 125.963737 7472.0 126.030937 25489.0 131.950485 12612.0 131.974335 13377.0 135.05545 4520.0 139.075226 2436161.0 140.951065 13291.0 141.054108 4304.0 143.974442 5377.0 149.961365 18370.0 154.026474 3286.0 154.465073 3086.0 155.070023 34160.0 157.085709 3885.0 165.054428 872192.0 167.971588 4033.0 172.977097 22416.0 190.987305 3010.0 196.096634 1281354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116774 PEPMASS=218.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-methylcarboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C10H13NO3/c1-11-10(12)7-4-5-8(13-2)9(6-7)14-3/h4-6H,1-3H3,(H,11,12) INCHIAUX=GFQRPXMWTUUBTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116774 SCANS=14340 55.934891 3478.0 56.965569 2570.0 63.375011 2021.0 69.986504 2455.0 71.50457 2389.0 72.936897 3161.0 76.273163 2425.0 84.960052 2423.0 92.377312 2619.0 109.379669 1953.0 128.203445 1874.0 153.936707 2682.0 165.961243 1893.0 191.567215 1907.0 194.422943 2079.0 218.078308 45327.0 218.97818 2390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116775 PEPMASS=475.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-[4 -(methylethyl)phenyl]prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc1 INCHI=InChI=1S/C31H42N2O2/c1-5-32(6-2)27-17-15-26(16-18-27)30-28-9-7-8-20-31(28,35)21-22-33(30)29(34)19-12-24-10-13-25(14-11-24)23(3)4/h10-19,23,28,30,35H,5-9,20-22H2,1-4H3/b19-12+ INCHIAUX=VUKJILLDBZDVEJ-XDHOZWIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116775 SCANS=14341 58.434711 19413.0 60.544998 16445.0 67.054588 833568.0 69.070091 26383.0 69.497581 19341.0 77.03878 24206.0 79.05442 98043.0 81.070137 176208.0 91.054199 108150.0 92.388443 20786.0 93.069992 32706.0 94.065193 28837.0 96.080994 21679.0 97.101097 100896.0 99.080353 23898.0 103.054123 438983.0 105.069679 30584.0 106.065018 248498.0 107.085243 92234.0 108.080612 28287.0 109.101067 772282.0 117.069977 165646.0 118.065018 38863.0 119.072548 41132.0 119.085762 33250.0 120.080322 32575.0 121.08873 137886.0 122.05986 39104.0 122.096352 221553.0 125.095947 166754.0 129.069824 37375.0 130.06575 32341.0 130.076019 19993.0 131.049088 15882532.0 131.085114 382202.0 132.068085 277491.0 132.080521 158769.0 133.075882 84352.0 133.100815 146035.0 134.096298 1793201.0 135.103653 19001.0 136.111893 791146.0 143.072266 18588.0 143.085251 18559.0 144.080414 41016.0 145.064529 26107.0 145.075836 40169.0 145.089005 30973.0 145.100952 243842.0 146.083862 102839.0 146.096298 126547.0 146.107773 42804.0 147.08078 18363.0 147.091522 810189.0 147.104141 176538.0 148.0755 1037394.0 148.099152 99910.0 148.111984 453504.0 149.107193 268602.0 150.091446 242235.0 152.107132 29185.0 153.901535 16615.0 154.122421 1250715.0 155.085876 25184.0 158.096039 102142.0 159.079514 25047.0 159.092056 91484.0 160.09903 105193.0 160.111984 716372.0 161.084686 205085.0 161.107101 1309461.0 162.114594 179636.0 162.12764 149911.0 164.093079 24840.0 170.095474 26101.0 172.07547 28991.0 172.111511 86292.0 173.069626 86241.0 173.095001 2720882.0 174.091232 37900.0 174.114365 272511.0 174.126419 23597.0 175.086304 37548.0 175.122757 1731497.0 176.071259 21301.0 184.111832 67354.0 185.120361 26508.0 186.091705 21956.0 186.127838 114837.0 187.122421 246003.0 188.093155 144323.0 188.128815 123393.0 189.101852 92719.0 189.138367 35157.0 190.121811 25860.0 196.11174 64186.0 197.119781 19839.0 198.127487 112688.0 199.12149 237854.0 200.108536 28542.0 200.128189 38116.0 200.145676 30343.0 201.102478 185730.0 201.137573 275602.0 202.12442 57789.0 203.118713 154045.0 204.125732 19666.0 208.575012 79427.0 210.127502 118611.0 211.135574 293308.0 212.144653 133393.0 213.136276 167502.0 214.12355 37938.0 214.144363 252634.0 215.115936 147552.0 215.154053 72370.0 217.133163 469026.0 221.119614 141630.0 222.126282 23581.0 224.143539 158022.0 225.101547 83244.0 225.137192 138324.0 226.162491 135017.0 227.11496 23834.0 227.153412 774077.0 228.137558 102919.0 228.17514 302054.0 229.131866 267900.0 230.15358 110652.0 231.14856 98546.0 234.126404 24755.0 235.135101 234206.0 236.142792 170378.0 237.151657 20254.0 237.727921 17123.0 238.122726 148736.0 238.159515 161041.0 239.155624 209192.0 239.165253 196919.0 240.125702 117149.0 240.174606 248310.0 241.170059 92727.0 243.149124 122455.0 243.18483 20367.0 244.165176 30774.0 245.165161 34407.0 250.126862 105915.0 250.158508 2931385.0 251.166779 78136.0 252.174194 82239.0 253.133408 321783.0 253.16951 378200.0 254.149963 28942.0 254.177673 338603.0 255.185135 5315308.0 256.133423 159293.0 256.192657 349899.0 257.173615 50766.0 257.201538 474871.0 262.153168 32139.0 264.137573 128597.0 264.173706 81224.0 265.182037 4304638.0 266.189331 73973.0 267.150421 66398.0 267.185394 158746.0 270.148895 27569.0 271.179993 3232730.0 272.187378 311205.0 273.195587 7288662.0 276.174042 116581.0 277.178375 27889.0 278.153137 114769.0 278.189636 273222.0 279.186462 37246.0 280.204803 39711.0 281.164429 458859.0 282.173218 73616.0 283.179077 24639.0 285.160522 22181.0 285.196411 27906.0 289.13382 146593.0 290.142731 110062.0 291.148956 69737.0 291.184906 96057.0 292.167938 162658.0 294.185211 25493.0 295.179962 238766.0 296.199463 274811.0 299.174713 289665.0 300.182526 37098.0 304.16452 234445.0 305.167847 43166.0 305.200653 192164.0 306.185913 77637.0 307.192108 118032.0 308.199707 123675.0 309.196838 31208.0 310.181549 22789.0 312.187897 29980.0 313.190155 418741.0 319.179474 161529.0 319.215637 51731.0 320.187286 105178.0 321.195343 2725201.0 326.212494 31640.0 331.180206 152309.0 332.187531 139322.0 333.195251 2137210.0 343.214996 36533.0 347.210968 2656739.0 370.31015 19342.0 399.282379 60426.0 400.279877 21623.0 403.233582 36893.0 411.277161 41349.0 427.27301 524175.0 429.28891 1345652.0 431.26825 116332.0 445.284302 101533.0 446.291138 113092.0 475.331177 36180152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116776 PEPMASS=238.17 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-[4 -(methylethyl)phenyl]prop-2-en-1-one CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc1 INCHI=InChI=1S/C31H42N2O2/c1-5-32(6-2)27-17-15-26(16-18-27)30-28-9-7-8-20-31(28,35)21-22-33(30)29(34)19-12-24-10-13-25(14-11-24)23(3)4/h10-19,23,28,30,35H,5-9,20-22H2,1-4H3/b19-12+ INCHIAUX=VUKJILLDBZDVEJ-XDHOZWIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116776 SCANS=14342 63.659439 1901.0 92.393768 2890.0 103.054031 3345.0 104.306381 3131.0 122.096191 3923.0 130.37793 2211.0 130.743622 1965.0 131.049118 85894.0 132.052139 3644.0 134.096344 2540.0 161.107376 16661.0 173.096207 33949.0 174.099442 3062.0 208.141815 3000.0 226.159271 4868.0 229.163666 30144.0 255.184082 4947.0 256.19928 3461.0 267.246826 2448.0 285.231781 46125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116777 PEPMASS=483.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,1 0>.0<15,20>]docos-11-ene-8-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C31H46O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22,24H,9-16,18H2,1-8H3 INCHIAUX=LHVOTBCQBLBMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116777 SCANS=14343 55.018421 104558.0 55.054729 542620.0 57.033859 56491.0 57.070358 285902.0 59.049702 223139.0 65.039177 142982.0 67.054649 1461417.0 69.033913 784913.0 69.070267 1074819.0 71.04969 192923.0 71.085991 24743.0 77.039032 25350.0 79.054543 1425798.0 81.033829 62463.0 81.070183 4032009.0 83.049393 2110398.0 83.085869 592567.0 85.065048 218168.0 91.054337 1118136.0 91.624153 25670.0 93.070007 3667868.0 95.049294 745928.0 95.085648 7495274.0 97.064934 614750.0 97.101181 321496.0 99.080429 177884.0 101.754112 26104.0 103.054443 90014.0 105.069901 3211229.0 107.049263 255069.0 107.085518 5824457.0 109.06485 887571.0 109.101196 2863434.0 111.080437 602118.0 115.625397 26592.0 117.069687 257143.0 118.641617 27915.0 119.085548 6137190.0 121.064827 835268.0 121.101181 8025153.0 123.080383 1350619.0 123.116707 1264691.0 125.096336 404767.0 127.110878 23280.0 128.062653 27429.0 129.069672 135784.0 130.07782 59926.0 131.085495 1254459.0 133.064545 120472.0 133.101166 4388936.0 135.080414 1469143.0 135.11673 3251162.0 137.095993 742069.0 137.132523 158751.0 139.111572 318016.0 142.077652 54644.0 143.085327 508716.0 144.093262 53514.0 145.065353 52296.0 145.101135 2359516.0 146.108688 55108.0 147.080612 398588.0 147.116745 2777375.0 149.096069 6959467.0 149.132309 932417.0 151.11145 517379.0 151.148087 102738.0 153.126648 31687.0 155.08577 130554.0 155.107269 39406.0 156.093491 118411.0 157.101044 1185630.0 158.109497 151660.0 159.080719 218287.0 159.116684 1783993.0 160.124664 97915.0 161.096252 797505.0 161.132339 1639674.0 163.111633 1331946.0 163.147736 773208.0 165.091049 37180.0 165.127563 368504.0 167.0849 37699.0 169.101288 426739.0 170.108948 61269.0 171.116745 1203336.0 172.088318 27351.0 172.124832 107104.0 173.096649 415151.0 173.13237 2710470.0 174.141205 36980.0 175.111816 600153.0 175.14801 2837365.0 177.127396 818062.0 177.16362 589244.0 179.143448 43483.0 181.101578 54377.0 181.122528 55217.0 182.109085 59138.0 183.117035 399291.0 184.124847 178467.0 185.096115 104248.0 185.132309 601720.0 187.112366 240721.0 187.147919 1563047.0 189.129028 492722.0 189.163605 4582699.0 191.142517 382509.0 193.158722 148617.0 195.116714 123904.0 196.124557 59452.0 197.132446 789377.0 198.140976 42344.0 199.11412 48192.0 199.148087 1232349.0 200.119537 40382.0 201.12854 280568.0 201.163254 408803.0 203.142899 339525.0 203.179276 58681.0 205.158554 828513.0 206.111282 24550.0 207.174042 369708.0 209.132507 141886.0 210.140778 37994.0 211.148071 543898.0 212.15593 52901.0 213.128723 77504.0 213.163589 560984.0 215.14299 1383269.0 215.177643 204213.0 217.158539 1173939.0 217.194427 48474.0 219.136917 95802.0 223.148346 143356.0 225.163925 253253.0 227.14299 121221.0 227.178909 558504.0 229.158524 335663.0 229.194977 245088.0 231.174713 116686.0 233.153656 842474.0 235.169861 98278.0 238.172272 48049.0 239.142059 43688.0 239.177948 255689.0 241.157944 41043.0 241.194824 137047.0 243.174576 115770.0 243.210709 187345.0 245.155563 41795.0 245.190262 221036.0 249.184799 305470.0 251.177933 58641.0 253.19455 600247.0 254.202988 27276.0 255.175079 109121.0 255.208694 42853.0 257.189178 218497.0 259.168976 56619.0 259.205627 102340.0 265.195953 53693.0 266.722839 27179.0 267.211365 173764.0 271.205383 668963.0 273.185577 58230.0 275.165588 103037.0 275.20047 91616.0 277.179993 144985.0 279.212036 32661.0 281.188629 31750.0 283.205872 39861.0 285.219788 26607.0 287.202423 43932.0 289.178711 43361.0 293.229004 46817.0 294.398926 25958.0 297.221375 38329.0 299.201233 55933.0 301.181946 39600.0 301.215515 205855.0 313.216339 123578.0 319.242126 36666.0 330.37619 26480.0 331.225891 388984.0 345.248749 33701.0 371.25708 118151.0 387.304718 38641.0 405.313995 340547.0 423.324799 1066029.0 425.304169 42144.0 465.335693 834482.0 468.323578 36841.0 483.346466 53640380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116778 PEPMASS=965.687 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,1 0>.0<15,20>]docos-11-ene-8-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C31H46O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22,24H,9-16,18H2,1-8H3 INCHIAUX=LHVOTBCQBLBMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116778 SCANS=14344 67.054657 109046.0 67.417732 5688.0 69.033897 31948.0 69.070251 84139.0 71.049553 10103.0 72.173752 5758.0 79.054558 133748.0 81.033813 7600.0 81.070183 533836.0 83.0494 106987.0 83.085907 57289.0 85.065041 25735.0 91.054466 95846.0 93.07003 371948.0 95.049393 60719.0 95.08567 694988.0 97.064774 30267.0 97.10141 49516.0 99.08046 24148.0 105.069931 251989.0 107.049294 12048.0 107.085541 586744.0 109.064941 77098.0 109.101288 292406.0 111.08049 46344.0 117.069794 13081.0 119.085571 406288.0 119.095306 13976.0 121.064842 92232.0 121.101219 1191634.0 123.080467 133669.0 123.116722 129968.0 125.096268 51253.0 129.070221 8450.0 131.085678 132957.0 133.101181 401152.0 135.08049 308422.0 135.116776 389093.0 137.09642 76444.0 137.132751 29735.0 139.111984 23945.0 143.085617 29668.0 144.09288 6746.0 145.065704 8017.0 145.101151 223448.0 147.080902 54749.0 147.103882 13626.0 147.116852 298389.0 149.096176 284649.0 149.132629 141483.0 151.111618 63662.0 151.14798 12145.0 153.127747 9110.0 155.107086 6878.0 157.101105 95467.0 159.079803 9897.0 159.116913 173822.0 161.096161 117642.0 161.132492 208509.0 161.147552 7442.0 163.111694 116149.0 163.147964 150592.0 165.127701 72104.0 167.106415 6585.0 169.101151 35435.0 171.116699 128741.0 173.096664 44197.0 173.132462 227015.0 175.111969 99468.0 175.148087 328424.0 177.09166 7917.0 177.127625 66132.0 177.163818 615698.0 181.122559 7752.0 183.117111 44809.0 184.123413 12277.0 185.132675 76414.0 187.111237 41470.0 187.148346 120208.0 189.127625 119117.0 189.163773 287125.0 191.142471 46716.0 193.159073 26957.0 195.117371 6071.0 197.132706 64133.0 199.113068 26043.0 199.148056 145737.0 201.127014 47684.0 201.163147 70391.0 203.142883 66466.0 203.178406 21163.0 205.158585 40938.0 208.239059 10358.0 208.259308 24256.0 209.132248 13962.0 211.149033 43155.0 213.127457 12739.0 213.163162 58400.0 215.142929 78280.0 215.179718 29386.0 217.12233 8638.0 217.158371 73517.0 219.137894 95369.0 223.149231 22059.0 225.164169 30415.0 227.14328 14096.0 227.179108 93734.0 229.159058 89423.0 229.195358 21858.0 231.174576 13824.0 233.153656 99270.0 233.192047 8916.0 237.16188 6117.0 239.179138 30722.0 241.158218 24086.0 241.194931 29069.0 243.177292 22334.0 243.210846 24894.0 245.189377 9513.0 249.186996 8373.0 251.179962 10776.0 253.164795 5967.0 253.194366 47265.0 255.175385 21063.0 255.211121 12985.0 257.189819 56513.0 259.170837 13322.0 259.204193 11581.0 265.194885 24862.0 267.175781 9227.0 267.210785 10531.0 269.190247 20941.0 271.2052 55276.0 273.220581 10372.0 279.2117 9641.0 283.206055 31543.0 285.184052 7871.0 285.218842 7203.0 287.200928 37262.0 293.79834 6877.0 297.221405 76804.0 299.200958 35155.0 301.216827 25174.0 309.221466 8592.0 311.236389 44262.0 313.216949 24313.0 315.233429 12155.0 323.235168 9847.0 325.213593 6578.0 325.252716 27781.0 327.231964 7311.0 331.22757 28382.0 339.229095 6632.0 341.24765 9252.0 405.315247 63001.0 419.917572 6491.0 423.325531 229212.0 465.336243 12992.0 481.331604 20766.0 482.334747 34634.0 483.34671 7459361.0 484.34903 10601.0 524.37323 130826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116779 PEPMASS=221.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC688795 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C12H12O4/c1-7-4-11(13)16-10-6-8(14-2)5-9(15-3)12(7)10/h4-6H,1-3H3 INCHIAUX=WFSKVHPOKPQJSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116779 SCANS=14345 50.88678 2958.0 53.03904 3623.0 55.018478 3811.0 55.76701 3018.0 56.96521 3638.0 65.039047 4200.0 67.01825 6676.0 67.054512 20602.0 68.997543 6582.0 79.05439 80526.0 81.033592 22302.0 81.070122 13009.0 85.028519 7100.0 90.976601 36432.0 91.054283 196111.0 92.062477 4200.0 93.069748 33519.0 94.041344 7063.0 95.049072 44787.0 101.949783 38526.0 103.053917 71845.0 103.060944 4476.0 104.061897 14563.0 105.033302 7680.0 105.06974 238501.0 107.048859 42093.0 108.056747 16769.0 109.064774 70998.0 110.035583 4014.0 111.0438 5960.0 115.054092 112385.0 116.061813 14803.0 117.069641 87842.0 118.04129 20368.0 119.049057 87063.0 119.085327 17313.0 119.960167 12956.0 120.056961 36895.0 121.064697 178926.0 122.072197 14028.0 123.044098 7167.0 123.080307 39610.0 124.051697 53011.0 125.059937 26451.0 130.041077 13047.0 131.049026 76408.0 132.05687 46363.0 133.028183 4036.0 133.064651 256965.0 134.072586 79517.0 135.043762 28446.0 135.080414 80655.0 136.051865 16074.0 137.059601 575227.0 137.095627 29362.0 137.970688 6108.0 144.056595 5947.0 145.064896 44795.0 145.979126 4113.0 146.07251 162331.0 147.043869 117720.0 147.080307 67608.0 148.051727 57516.0 149.05957 69737.0 149.095718 4742.0 150.067215 78277.0 151.038635 6713.0 151.07515 191196.0 153.054611 81956.0 156.973938 17291.0 159.043701 5844.0 160.051498 18582.0 161.001923 33082.0 161.059479 148119.0 162.067352 196155.0 162.829041 3909.0 163.038757 441234.0 164.046677 52433.0 165.055115 14240.0 165.090866 456337.0 173.014496 3920.0 174.984711 138708.0 175.074753 25594.0 176.046539 107406.0 176.082794 4253.0 177.054413 657193.0 177.090714 215409.0 178.062225 1088721.0 179.070145 203948.0 179.988266 3978.0 181.04866 4058.0 189.054672 22491.0 191.033966 4340.0 193.085495 122095.0 197.974457 23944.0 198.000702 45708.0 199.020065 3175.0 205.049332 211436.0 206.057144 2715625.0 220.233765 4970.0 221.080566 8184335.0 221.932739 4226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116780 PEPMASS=243.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC688795 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C12H12O4/c1-7-4-11(13)16-10-6-8(14-2)5-9(15-3)12(7)10/h4-6H,1-3H3 INCHIAUX=WFSKVHPOKPQJSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116780 SCANS=14346 55.92696 1928.0 58.960659 2293.0 66.556717 2180.0 66.735184 2650.0 66.73941 1958.0 71.95192 2193.0 73.949493 1981.0 75.614273 2102.0 84.954277 2848.0 84.959846 61233.0 86.95594 2898.0 86.964104 2604.0 88.807587 2076.0 102.970047 4047.0 104.277893 2521.0 104.988663 2260.0 105.236214 2067.0 111.580063 2245.0 162.973206 2792.0 164.968887 3683.0 180.983749 11876.0 182.97937 14993.0 237.508698 2358.0 243.062393 357707.0 243.286606 3002.0 261.07309 11384.0 264.879486 2398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116781 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116781 SCANS=14347 53.03928 807202.0 55.05489 644426.0 59.114052 328872.0 64.428818 308979.0 65.0392 1355108.0 67.054817 722119.0 67.849907 311081.0 69.034027 4902584.0 73.955643 507193.0 79.054764 2092581.0 81.070358 2257948.0 83.049606 4291216.0 90.104286 296587.0 91.054451 5080897.0 92.382446 304536.0 93.033821 788694.0 93.070137 3611044.0 95.049103 531439.0 97.02877 1709521.0 97.065308 417068.0 99.779747 364118.0 101.48391 398065.0 104.289177 505121.0 105.070091 4103668.0 107.08567 5022115.0 109.028587 3451437.0 109.065002 2538783.0 109.101837 691011.0 111.04451 489977.0 111.080467 330669.0 115.054657 542177.0 117.070099 2405186.0 118.664299 317811.0 119.085876 4630413.0 121.028061 503843.0 121.06498 4902994.0 121.101639 1906059.0 123.080544 423198.0 125.05986 397726.0 128.062271 508048.0 129.070282 1929637.0 131.085617 5785866.0 132.057617 442883.0 133.100891 3062045.0 135.080658 6214138.0 137.060211 1751284.0 137.096649 607176.0 141.070221 434868.0 142.078171 534433.0 143.085526 3480228.0 144.093628 2660496.0 145.065292 2871151.0 145.101288 3656821.0 146.072861 348069.0 147.080704 632781.0 149.096588 6354684.0 150.104507 403877.0 151.112656 487273.0 153.06987 502066.0 155.085754 701433.0 157.100708 512040.0 158.073349 574432.0 158.109085 4458801.0 159.08049 3459330.0 159.117249 6687187.0 160.088654 501572.0 161.096771 748069.0 163.075897 4144380.0 166.947525 384250.0 168.093796 767806.0 168.534576 335726.0 169.101379 478540.0 170.109314 518250.0 171.080643 2231007.0 172.088623 5231850.0 173.096298 7261637.0 173.13298 7961165.0 181.065674 738396.0 183.117844 2198342.0 186.104324 7700393.0 187.112091 25140532.0 189.090454 452337.0 191.070709 6813607.0 196.088028 2058276.0 199.074707 584687.0 201.12767 13492531.0 203.142258 473587.0 205.122696 1911358.0 211.112381 2750899.0 212.195541 485965.0 219.138367 1413796.0 229.122696 17237864.0 247.13298 20546792.0 266.983795 419541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116782 PEPMASS=263.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116782 SCANS=14348 57.220261 239032.0 59.013111 340091.0 60.215038 246144.0 71.013573 1189482.0 73.386337 294654.0 79.055397 350480.0 83.050056 1084505.0 88.538147 307346.0 95.049927 315129.0 97.029411 1874914.0 97.065933 315998.0 104.299271 299576.0 107.050583 586008.0 108.058319 1028542.0 109.029442 1416953.0 109.065964 630385.0 111.045143 2467913.0 111.081558 447637.0 113.060867 1605690.0 119.086678 1723830.0 121.065971 396770.0 122.037453 3493037.0 123.045807 446081.0 123.081841 1298629.0 125.060837 3838850.0 135.082108 1064907.0 136.053192 4936025.0 137.060974 1543111.0 138.069046 3864497.0 139.076477 6034375.0 145.065292 315247.0 148.05307 2267142.0 149.060883 656637.0 151.076645 14498681.0 152.047882 1460958.0 152.084488 12053157.0 153.092331 2363943.0 159.118408 1226659.0 161.097504 1604335.0 163.07692 3000419.0 167.071487 491811.0 170.058228 258751.0 175.978424 248978.0 185.097427 1059744.0 188.085159 552839.0 189.092529 2647432.0 189.12886 261702.0 201.128891 5939817.0 203.108063 8697180.0 204.115784 14207234.0 212.35408 260516.0 219.139267 17073402.0 242.832108 256098.0 254.451935 252565.0 263.12915 7369015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116783 PEPMASS=287.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116783 SCANS=14349 58.91721 80270.0 64.833298 95323.0 74.484383 88310.0 106.361183 89657.0 107.833817 89575.0 148.743591 103640.0 173.213074 87113.0 202.300507 98344.0 208.70874 206927.0 287.125397 29902524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116784 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116784 SCANS=14350 55.05489 94754.0 57.070438 149144.0 59.049629 93472.0 65.46727 57024.0 67.054863 155735.0 69.03392 549083.0 69.070198 62484.0 74.427383 62463.0 79.054604 334496.0 81.070221 120222.0 83.0494 934971.0 89.375992 61852.0 91.054497 457460.0 93.033623 78386.0 93.069908 705462.0 95.049347 334178.0 95.085663 87753.0 97.065041 126258.0 98.347458 65008.0 105.069923 489273.0 107.085609 1146477.0 109.064827 447425.0 111.043983 415724.0 111.080467 457401.0 113.059937 495139.0 115.054466 88932.0 117.069801 503657.0 119.085609 812577.0 121.065033 1120279.0 121.101089 97674.0 123.080421 255505.0 125.096458 127518.0 131.085434 361420.0 133.101532 126905.0 135.080582 2254626.0 135.117599 101448.0 137.09671 83480.0 139.039124 83572.0 143.085602 95750.0 145.065048 444007.0 145.101547 266978.0 147.080856 104133.0 149.060135 237858.0 149.095871 284920.0 151.075897 111189.0 153.091217 365131.0 155.084854 92943.0 158.109482 249361.0 159.080933 97145.0 159.11734 368136.0 161.096695 142354.0 163.07547 1536916.0 163.111725 154179.0 165.090546 231970.0 172.088623 125626.0 173.096161 138318.0 173.132019 493789.0 177.128311 126538.0 181.085953 352545.0 186.10376 265096.0 187.112183 836562.0 191.070007 380830.0 201.127747 808549.0 204.248962 62150.0 205.122223 525233.0 209.080612 924995.0 211.111191 103929.0 211.506943 97500.0 219.138306 556695.0 229.122665 903032.0 247.133102 2016063.0 265.14325 2453226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116785 PEPMASS=527.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1 INCHIAUX=JLIDBLDQVAYHNE-YKALOCIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116785 SCANS=14351 57.034199 43717.0 59.013531 15845.0 71.013588 92548.0 71.06443 11768.0 75.955566 14313.0 77.910957 14374.0 79.055077 19328.0 83.04998 62668.0 85.029297 22425.0 92.387421 15459.0 95.050423 24599.0 97.029388 166760.0 104.29734 14434.0 107.050041 30216.0 108.058411 90670.0 109.029556 103249.0 109.06572 62102.0 111.04525 145623.0 111.081863 41595.0 113.060989 150828.0 119.086449 85922.0 121.065666 71482.0 122.037621 212694.0 123.044983 23651.0 123.081749 121431.0 125.061043 236415.0 135.082031 68347.0 136.053223 274380.0 137.061035 130563.0 137.097321 21108.0 138.068787 440001.0 139.076767 575499.0 148.053284 166362.0 149.060822 72076.0 151.076706 1346350.0 151.893524 13813.0 152.048584 130300.0 152.084488 864645.0 153.092117 245923.0 159.118469 89654.0 161.0979 89666.0 163.076553 208985.0 167.071259 50278.0 170.058716 29935.0 175.076904 17673.0 185.09758 48606.0 186.104813 28092.0 186.147308 13494.0 188.085297 20303.0 189.092804 110241.0 191.364166 13278.0 196.075439 13930.0 201.128845 428190.0 203.108124 345857.0 204.093887 24303.0 204.115829 922573.0 219.139297 1206700.0 263.129211 2740424.0 328.415161 13475.0 345.321899 13348.0 349.394928 12986.0 363.770996 12863.0 439.317871 12947.0 474.439697 13015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116786 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-4,8-dimethylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c(C)c(O)ccc12 INCHI=InChI=1S/C11H10O3/c1-6-5-10(13)14-11-7(2)9(12)4-3-8(6)11/h3-5,12H,1-2H3 INCHIAUX=MVMMGVPSTRNMSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116786 SCANS=14352 55.018318 277456.0 60.732349 34910.0 65.038933 376954.0 66.747803 34484.0 67.018173 145551.0 67.054611 277472.0 68.850327 35176.0 68.997452 272066.0 69.029732 55961.0 69.033852 596348.0 72.937531 47195.0 75.831207 45447.0 79.054451 1705058.0 83.007217 68138.0 83.012947 2686315.0 91.054298 12148072.0 92.062134 52212.0 93.069893 579667.0 95.049217 137121.0 95.085609 245243.0 96.220207 46094.0 97.02832 64236.0 103.054123 1001489.0 104.061798 366846.0 105.033333 155313.0 105.069794 1695767.0 106.041344 208397.0 107.048988 4328341.0 107.085381 4630094.0 109.064697 261487.0 113.963707 162958.0 115.054092 2411944.0 116.062073 58941.0 117.069733 7534323.0 119.048843 165585.0 119.059883 179992.0 119.085419 6900033.0 120.057388 58160.0 121.064728 475045.0 123.044327 39521.0 128.061996 1188278.0 129.069717 1738793.0 130.041214 64435.0 131.048981 791258.0 131.973312 38230.0 132.056839 12877198.0 133.06456 181939.0 135.080276 17827530.0 145.064621 1966968.0 146.072174 260241.0 147.080261 4253077.0 148.051712 1635634.0 149.059372 243261.0 151.038528 90084.0 155.060013 224739.0 163.075134 1589579.0 163.089783 69778.0 191.069946 115981248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116787 PEPMASS=189.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-4,8-dimethylchromen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c(C)c(O)ccc12 INCHI=InChI=1S/C11H10O3/c1-6-5-10(13)14-11-7(2)9(12)4-3-8(6)11/h3-5,12H,1-2H3 INCHIAUX=MVMMGVPSTRNMSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116787 SCANS=14353 50.00124 2296.0 52.47142 2270.0 91.055 19265.0 96.872276 2638.0 103.055283 87864.0 105.034286 3496.0 107.049698 2602.0 115.593086 2447.0 117.07103 8473.0 130.042374 41346.0 130.252411 2496.0 131.051315 2352.0 133.030136 2880.0 133.065872 93513.0 137.060623 56240.0 143.050095 4288.0 144.058319 14193.0 144.897369 4612.0 145.06575 349910.0 146.03717 13613.0 147.045044 253249.0 160.89325 3796.0 161.060638 210901.0 174.032349 20751.0 188.871063 4773.0 189.055588 3804146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116788 PEPMASS=213.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-4,8-dimethylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c(C)c(O)ccc12 INCHI=InChI=1S/C11H10O3/c1-6-5-10(13)14-11-7(2)9(12)4-3-8(6)11/h3-5,12H,1-2H3 INCHIAUX=MVMMGVPSTRNMSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116788 SCANS=14354 58.575111 2300.0 69.741257 2271.0 82.399971 2220.0 83.085587 2674.0 88.075691 29644.0 101.252571 2585.0 138.067413 4314.0 139.038437 3732.0 139.070465 24907.0 140.042511 9070.0 140.077286 2081.0 154.061829 22417.0 155.065582 76073.0 169.085403 11428.0 170.088867 80632.0 183.510056 2124.0 213.052216 23220.0 213.094193 20653.0 213.159668 13315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116789 PEPMASS=379.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-4,8-dimethylchromen-2-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c(C)c(O)ccc12 INCHI=InChI=1S/C11H10O3/c1-6-5-10(13)14-11-7(2)9(12)4-3-8(6)11/h3-5,12H,1-2H3 INCHIAUX=MVMMGVPSTRNMSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116789 SCANS=14355 64.85273 2201.0 118.678909 2570.0 118.9664 13816.0 145.066055 2819.0 146.961197 111809.0 174.955902 99140.0 189.055634 172531.0 203.278595 2663.0 242.943375 34645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116790 PEPMASS=456.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3-trimethoxy-5-(5-{[2-(4-methylphenyl)(1,3-thiazol-4-yl)]methylthio}(1,3,4 -oxadiazol-2-yl))benzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCc3csc(-c4ccc(C)cc4)n3)o2)cc(OC)c1OC INCHI=InChI=1S/C22H21N3O4S2/c1-13-5-7-14(8-6-13)21-23-16(11-30-21)12-31-22-25-24-20(29-22)15-9-17(26-2)19(28-4)18(10-15)27-3/h5-11H,12H2,1-4H3 INCHIAUX=LLTMUGOFVKGGEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116790 SCANS=14356 50.547451 4074.0 56.964779 4432.0 58.99538 37589.0 59.966862 152220.0 61.011089 64242.0 65.038986 7614.0 66.728394 5946.0 68.979607 7976.0 70.840286 7184.0 70.995293 10307186.0 71.150688 9614.0 72.002998 4864.0 72.998222 5452.0 79.054443 5913.0 82.377663 4762.0 86.005966 21642.0 89.005753 11035.0 91.054092 40324.0 102.966911 30963.0 103.054222 6318.0 109.064171 8931.0 112.021278 112460.0 115.054077 26257.0 116.048958 10200.0 117.069351 74065.0 118.064934 5041120.0 119.048813 7762.0 128.061798 192880.0 128.097183 4494.0 130.065079 5611.0 134.112534 4460.0 135.025391 41406.0 136.075897 9155.0 139.074463 9108.0 144.080338 132958.0 147.026138 31959.0 148.035309 4894.0 152.046829 27055.0 154.065262 32919.0 156.04155 4978.0 159.091385 31662.0 160.07547 17532.0 161.041672 644110.0 165.03566 5772.0 173.029022 80786.0 174.037384 5929.0 176.031387 3988.0 176.034592 4828.0 176.052216 68551.0 178.050262 6373.0 186.03714 9896.0 186.05455 6531.0 187.045197 40592.0 187.386154 21646.0 188.05249 13781807.0 188.723663 18140.0 189.060181 147580.0 193.03186 7424.0 193.072937 22943.0 195.06488 225995.0 203.063873 65188.0 204.025253 6457.0 206.062943 78401.0 207.012039 9349.0 214.048416 4895.0 220.024323 147251.0 222.034775 5618.0 229.078888 1298114.0 230.081116 26495.0 234.094086 6288.0 237.057816 19341.0 248.110489 59633.0 262.050964 6656.0 263.03009 317848.0 279.078674 6119.0 305.058685 22335.0 306.057404 18788.0 307.062683 5854.0 308.074646 9032.0 310.088745 23329.0 318.077301 5420.0 321.07431 8303.0 322.085724 7346.0 323.061218 6125.0 324.068909 5887.0 331.107239 6840.0 333.071106 8701.0 334.051819 41912.0 336.066986 9632.0 338.083801 22596.0 349.064423 10903.0 351.052704 9818.0 352.062714 59218.0 366.08136 24266.0 379.110016 132983.0 381.11261 9939.0 382.10968 452719.0 396.136597 129290.0 422.116669 20359.0 456.103424 2726896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116791 PEPMASS=478.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3-trimethoxy-5-(5-{[2-(4-methylphenyl)(1,3-thiazol-4-yl)]methylthio}(1,3,4 -oxadiazol-2-yl))benzene CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCc3csc(-c4ccc(C)cc4)n3)o2)cc(OC)c1OC INCHI=InChI=1S/C22H21N3O4S2/c1-13-5-7-14(8-6-13)21-23-16(11-30-21)12-31-22-25-24-20(29-22)15-9-17(26-2)19(28-4)18(10-15)27-3/h5-11H,12H2,1-4H3 INCHIAUX=LLTMUGOFVKGGEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116791 SCANS=14357 52.441841 2507.0 70.995201 6485.0 79.768669 2479.0 92.362251 3132.0 104.271927 3711.0 122.064346 2910.0 126.252289 3134.0 165.627319 2748.0 188.052185 4462.0 195.014832 2869.0 216.062653 63368.0 257.089813 5969.0 285.012085 144708.0 285.047913 4958.0 303.17749 3158.0 303.212616 15498.0 422.085175 15081.0 478.085968 1414932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116792 PEPMASS=612.462 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-{[2-(diethylamino)ethyl]oxycarbonyl}-1,2,6,6,10,17,20-heptamethyl-12-oxopen tacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCOC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C38H61NO5/c1-11-39(12-2)21-22-43-32(42)35(7)18-17-34(6)19-20-37(9)26(27(34)24-35)23-28(41)31-36(8)15-14-30(44-25(3)40)33(4,5)29(36)13-16-38(31,37)10/h23,27,29-31H,11-22,24H2,1-10H3 INCHIAUX=UESWCNHBMMLCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116792 SCANS=14358 55.01836 10104.0 55.054749 99772.0 55.705429 4712.0 57.070251 46509.0 65.039093 33794.0 67.05468 258164.0 69.033913 33660.0 69.070297 187700.0 70.065567 19909.0 71.04969 20024.0 71.085922 10238.0 71.484398 4393.0 72.0812 1046682.0 73.028778 191624.0 74.096916 19673.0 77.039131 9072.0 79.054558 191087.0 80.989723 5177.0 81.070198 1028338.0 83.049393 48818.0 83.080612 7595.0 83.085777 138775.0 85.065041 27910.0 87.044296 519070.0 89.059479 12014.0 91.054398 192805.0 93.070061 534649.0 94.061493 4883.0 95.04937 134266.0 95.085701 1107607.0 97.064957 137598.0 97.101242 77380.0 100.11219 3985125.0 103.054489 8277.0 104.268562 6532.0 105.069962 735018.0 107.04911 7696.0 107.085571 820462.0 109.064911 74960.0 109.10128 485680.0 109.108177 8335.0 111.080223 74255.0 113.059578 23518.0 116.10685 38557.0 117.069603 48470.0 118.122643 356862.0 118.63533 6439.0 119.085579 944464.0 121.064903 71605.0 121.101227 611002.0 123.080223 77037.0 123.116852 196187.0 125.096283 43615.0 128.063217 6091.0 129.06987 22568.0 131.085571 217432.0 133.06485 39177.0 133.101227 848249.0 135.080505 161407.0 135.116837 524260.0 137.096024 59055.0 137.132507 80055.0 139.112076 34381.0 141.069992 5750.0 142.077209 17983.0 143.085587 138477.0 144.093079 9127.0 145.101166 257803.0 146.10936 19673.0 147.080582 157869.0 147.116821 597266.0 149.096085 142443.0 149.132553 194848.0 151.112213 10867.0 151.148087 10510.0 155.085785 22998.0 156.09343 30704.0 157.101212 298894.0 158.109055 26203.0 159.080536 36924.0 159.116898 365032.0 160.088303 6086.0 160.124649 21570.0 161.096252 285978.0 161.132431 410844.0 163.111877 75351.0 163.147614 54388.0 165.127487 8281.0 167.106262 6997.0 167.141693 5616.0 168.092834 6211.0 169.101166 31832.0 170.109299 21896.0 171.080475 11437.0 171.116837 226106.0 171.132462 7919.0 172.124359 46012.0 173.096481 88322.0 173.132507 489870.0 174.105255 5700.0 175.111816 273196.0 175.148087 582552.0 177.127319 33698.0 177.163895 36453.0 181.101074 10119.0 183.11702 56331.0 184.124939 35064.0 185.096283 28823.0 185.132401 130386.0 186.103897 9297.0 187.111633 79731.0 187.147995 240629.0 189.12825 224322.0 189.163681 1074159.0 191.143906 19688.0 191.179443 63195.0 193.157547 6288.0 195.116241 10897.0 196.125198 7456.0 197.132248 58385.0 198.104218 8089.0 199.115631 54729.0 199.148087 404450.0 201.127594 124293.0 201.163132 88244.0 203.106461 20891.0 203.143234 86564.0 203.178375 9622.0 207.174225 19132.0 209.133026 27379.0 211.113419 7458.0 211.147888 57216.0 212.156677 6994.0 213.127258 32901.0 213.16362 50992.0 215.143066 93103.0 215.179642 25553.0 217.158615 293100.0 217.194794 7965.0 221.13266 10209.0 223.148422 30178.0 225.126007 6742.0 225.164154 41978.0 227.142456 89996.0 227.17984 34727.0 229.158249 36868.0 229.195679 9692.0 231.174713 10703.0 235.170059 67777.0 237.164215 29563.0 239.143051 8902.0 239.179398 31260.0 241.157883 32509.0 241.195847 12120.0 243.174164 24172.0 243.209091 6481.0 245.154251 58061.0 251.178955 17505.0 253.158035 23007.0 253.194336 35293.0 255.174454 38815.0 255.210037 6851.0 257.190918 19142.0 259.205017 24335.0 261.187988 6378.0 263.181549 8557.0 265.194916 9633.0 267.173737 5772.0 267.210266 11421.0 269.189972 32269.0 271.205536 130557.0 277.181122 7507.0 281.190674 37595.0 281.223389 5493.0 283.205109 34078.0 285.2211 27456.0 293.227966 8086.0 297.219543 11396.0 299.197968 8390.0 307.240967 10626.0 319.243103 6677.0 323.272766 12132.0 325.253174 8693.0 351.268036 20982.0 389.318481 8565.0 399.30072 6075.0 417.309509 6576.0 435.323029 8129.0 477.336029 11053.0 495.349731 8216.0 539.372925 87164.0 612.462036 10129685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116793 PEPMASS=611.454 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-{[2-(diethylamino)ethyl]oxycarbonyl}-1,2,6,6,10,17,20-heptamethyl-12-oxopen tacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCOC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C38H61NO5/c1-11-39(12-2)21-22-43-32(42)35(7)18-17-34(6)19-20-37(9)26(27(34)24-35)23-28(41)31-36(8)15-14-30(44-25(3)40)33(4,5)29(36)13-16-38(31,37)10/h23,27,29-31H,11-22,24H2,1-10H3 INCHIAUX=UESWCNHBMMLCSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116793 SCANS=14359 93.070053 3849.0 95.049217 3452.0 95.085762 28206.0 96.662354 3271.0 100.112167 150492.0 101.115623 25736.0 105.069656 13485.0 105.989258 3663.0 107.048866 3750.0 107.085388 16275.0 109.101143 13212.0 119.085953 29961.0 119.094498 4348.0 121.101257 13951.0 123.080368 3741.0 131.085815 12112.0 133.101364 17503.0 135.116959 15423.0 141.654221 2931.0 145.101257 13610.0 146.104599 4253.0 147.080597 4594.0 147.116913 6866.0 157.101013 5802.0 159.116913 147351.0 159.131729 5147.0 160.12027 60533.0 161.097336 3214.0 161.132446 6452.0 171.116364 6750.0 172.120834 3795.0 173.132217 22212.0 174.134995 12175.0 175.148331 36373.0 176.151688 12814.0 187.147934 30742.0 188.151642 16211.0 189.127914 3839.0 189.164108 16045.0 190.167419 5870.0 191.179947 3392.0 197.132339 3750.0 198.136871 3795.0 199.148239 19153.0 200.152008 4403.0 211.147705 3653.0 214.895462 3266.0 215.144211 13135.0 217.158722 13332.0 218.162735 6643.0 235.169662 5163.0 265.934875 2879.0 466.333588 3461.0 468.318237 3323.0 566.278137 3742.0 611.449829 778188.0 612.461731 36855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116794 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=DZUKXCCSULKRJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116794 SCANS=14360 53.039082 7060.0 54.294041 3576.0 60.353321 4078.0 67.054657 5448.0 68.997833 5198.0 73.955208 2835.0 77.24057 3204.0 79.054459 5229.0 83.012718 5132.0 83.049599 4416.0 89.441673 3196.0 91.054291 35172.0 92.025574 6553.0 92.379982 4802.0 95.049088 109249.0 104.284363 4900.0 107.048927 15197.0 108.020378 343278.0 112.135292 3361.0 119.048973 279584.0 121.028099 74217.0 123.044022 36284.0 123.145157 3179.0 125.059624 26554.0 141.054504 8332.0 145.028229 644814.0 151.038742 701757.0 152.062195 3694.0 153.070053 15348.0 157.064896 3926.0 157.974258 3796.0 165.069687 18526.0 169.049454 278514.0 169.06456 33222.0 170.072357 70467.0 181.064346 76364.0 182.072876 25539.0 183.079453 4842.0 184.051208 4339.0 189.846756 3589.0 195.079971 8505.0 197.059448 55163.0 198.066971 59219.0 208.052002 25841.0 209.058929 16447.0 210.067017 20319.0 213.091019 31334.0 223.076721 4171.0 225.053925 19277.0 226.062042 3862143.0 227.069748 15341.0 229.046799 3577.0 236.045731 6385.0 237.054825 24605.0 239.067993 5391.0 241.084564 59555.0 247.889069 3862.0 254.056763 1641800.0 267.063324 4129.0 267.943665 7640.0 269.08017 10290985.0 270.22641 6237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116795 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=DZUKXCCSULKRJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116795 SCANS=14361 56.001049 2539.0 61.703098 2939.0 61.966221 2433.0 64.386467 2771.0 78.78656 2701.0 83.805634 2859.0 91.01902 12975.0 108.021988 29299.0 116.027328 3313.0 117.034683 1278660.0 132.021683 29360.0 135.008835 111946.0 147.045166 47542.0 153.01947 31207.0 166.800461 2863.0 167.04892 2953.0 180.058411 4872.0 182.037674 3390.0 195.045563 18042.0 196.053329 19076.0 198.03302 9325.0 210.03273 4885.0 223.040268 105995.0 224.048111 92964.0 251.034912 35600.0 252.043213 2053728.0 267.066681 1823456.0 412.698517 2950.0 469.671661 2966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116796 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=DZUKXCCSULKRJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116796 SCANS=14362 70.815071 2210.0 104.284447 3113.0 109.518646 2381.0 232.951431 2242.0 291.062134 667029.0 295.245544 2495.0 309.074738 18426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116797 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-12-6-7-13-14(18)9-15(20-16(13)8-12)10-2-4-11(17)5-3-10/h2-9,17H,1H3 INCHIAUX=DZUKXCCSULKRJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116797 SCANS=14363 57.975849 2337.0 65.976936 2456.0 82.399521 2881.0 92.41465 2899.0 107.563042 2884.0 117.03466 4599.0 122.081284 2684.0 176.928925 3363.0 194.514938 2830.0 217.192245 2678.0 252.043259 10756.0 267.064728 21651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116798 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C=CC(=O)c2ccc3c(c2)OCO3)c1OC INCHI=InChI=1S/C18H16O5/c1-20-16-5-3-4-12(18(16)21-2)6-8-14(19)13-7-9-15-17(10-13)23-11-22-15/h3-10H,11H2,1-2H3/b8-6+ INCHIAUX=FIAJEAZUWVHGJX-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116798 SCANS=14364 51.023449 6244.0 53.002689 21549.0 53.039089 6629.0 55.018349 18352.0 56.270279 3287.0 65.038963 109229.0 67.018372 5316.0 68.997429 73077.0 71.01284 3282.0 71.049477 12672.0 77.038857 7880.0 79.054527 107680.0 84.959778 7683.0 89.038628 21461.0 91.054352 55371.0 93.033577 4038.0 95.012833 60957.0 95.049057 13933.0 103.054207 60078.0 103.061378 5373.0 105.033539 33440.0 105.069946 54215.0 107.049202 46704.0 109.028313 12920.0 109.064522 3654.0 111.042923 4343.0 117.033417 17000.0 119.049301 25574.0 120.0569 26786.0 121.064529 6249.0 122.036484 4841.0 123.044594 3519.0 125.023087 20442.0 131.048828 15059.0 132.057327 6267.0 133.028641 12866.0 133.064468 4095.0 134.918121 3910.0 135.043961 4841370.0 135.451111 5283.0 137.023819 3522.0 137.05954 14610.0 137.076447 3819.0 139.038925 16170.0 139.075165 5540.0 145.028183 12320.0 147.043808 130893.0 148.051758 121066.0 149.023239 2060666.0 153.070145 40390.0 157.949615 3434.0 159.043762 3343.0 160.052521 5815.0 161.02388 5619.0 161.059937 3472.0 163.038742 13007.0 163.074966 78720.0 165.054276 59327.0 165.069046 4554.0 167.084808 4226.0 172.947372 3232.0 175.038834 265384.0 175.537964 3188.0 176.046707 506725.0 177.054733 15151.0 181.064453 38088.0 191.070023 401944.0 195.07869 4347.0 197.057983 4318.0 198.066833 3610.0 209.060181 26749.0 209.078918 2994.0 211.074814 16260.0 213.090698 5531.0 222.067245 18952.0 225.053284 7110.0 238.062408 5618.0 239.069382 18156.0 240.079544 3809.0 241.085632 18577.0 250.063065 6561.0 252.375305 3510.0 255.063721 16084.0 266.908051 4196.0 271.096008 1493872.0 280.074493 12724.0 281.080658 4521.0 283.060913 3659.0 313.106293 1378722.0 329.348022 3291.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116799 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C=CC(=O)c2ccc3c(c2)OCO3)c1OC INCHI=InChI=1S/C18H16O5/c1-20-16-5-3-4-12(18(16)21-2)6-8-14(19)13-7-9-15-17(10-13)23-11-22-15/h3-10H,11H2,1-2H3/b8-6+ INCHIAUX=FIAJEAZUWVHGJX-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116799 SCANS=14365 66.184227 2196.0 66.421188 2233.0 82.393593 2447.0 87.711037 2643.0 171.462189 2497.0 252.35051 2556.0 256.688385 2142.0 266.056885 12527.0 281.08017 73590.0 301.293518 2703.0 303.062714 13424.0 305.077881 15446.0 321.0737 21258.0 335.08847 404832.0 335.215485 24082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116800 PEPMASS=492.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{5-[(5-(2-furyl)-4-phenyl(1,2,4-triazol-3-ylthio))methyl](1,3,4-oxadiazol-2- yl)}-1,2,3-trimethoxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nnc(-c4ccco4)n3-c3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C24H21N5O5S/c1-30-18-12-15(13-19(31-2)21(18)32-3)23-27-25-20(34-23)14-35-24-28-26-22(17-10-7-11-33-17)29(24)16-8-5-4-6-9-16/h4-13H,14H2,1-3H3 INCHIAUX=KTSFRQGZAFSFAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116800 SCANS=14366 51.023479 3844.0 53.039131 35396.0 55.054958 4518.0 65.03894 30038.0 66.046791 8948.0 66.762047 4743.0 67.054497 14582.0 69.03376 15323.0 73.973793 3461.0 75.044281 16422.0 77.038803 4618.0 78.046768 5938.0 79.054527 218576.0 81.033798 74560.0 81.044693 4756.0 81.070213 98548.0 82.041344 5622.0 83.049271 16861.0 85.028389 9237.0 91.054672 28334.0 92.406967 5128.0 93.020737 4021.0 93.033699 7551.0 94.028923 62987.0 94.041359 27290.0 95.04924 28486.0 96.057083 73316.0 97.028099 6140.0 102.046654 15005.0 103.054176 6240.0 104.049744 3958.0 105.033333 4618.0 105.070038 16265.0 107.049217 38942.0 108.056763 41396.0 109.028427 15209.0 109.039673 4079.0 109.064819 152222.0 111.043877 7232.0 111.080513 56939.0 113.023209 44201.0 113.059799 31451.0 118.028801 43750.0 118.041199 24530.0 118.049744 3451.0 118.689346 4678.0 119.049332 16247.0 121.028259 15514.0 121.039574 16271.0 121.06456 14919.0 122.036247 118603.0 124.05191 199427.0 125.023491 6076.0 125.059334 6825.0 126.029869 4707.0 128.046722 94520.0 130.052368 4168.0 131.049622 7013.0 131.06012 7397.0 133.064789 37673.0 135.044128 48447.0 137.02327 36004.0 139.075363 419181.0 140.046982 5886.0 141.018173 93246.0 141.054306 5074.0 143.07045 27159.0 147.043594 59719.0 148.051483 4747.0 149.016602 14807.0 149.060028 24980.0 150.02449 36647.0 150.067596 17884.0 151.039108 40910.0 152.046814 511356.0 155.034683 7669.0 156.041702 167915.0 156.054214 5969.0 157.076508 5797.0 160.052231 6347.0 162.067719 80710.0 163.039108 99270.0 163.074371 4276.0 165.09079 16451.0 170.059097 33924.0 171.066772 3879.0 178.062866 39919.0 180.041138 9045.0 184.036926 40676.0 184.062958 4902.0 184.086731 17518.0 185.081665 49052.0 189.035812 66275.0 193.086227 198621.0 195.065201 6856459.0 212.081406 115704.0 224.082413 7021.0 228.722092 4245.0 229.026215 3823.0 242.037903 142611.0 243.017609 4004.0 243.046478 8407.0 244.054306 8005.0 249.086792 2786690.0 252.076675 4541.0 256.053284 5227.0 260.075867 4362.0 281.057831 8244.0 492.133209 1267128.0 518.027649 3907.0 519.409607 4059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116801 PEPMASS=514.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{5-[(5-(2-furyl)-4-phenyl(1,2,4-triazol-3-ylthio))methyl](1,3,4-oxadiazol-2- yl)}-1,2,3-trimethoxybenzene CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nnc(-c4ccco4)n3-c3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C24H21N5O5S/c1-30-18-12-15(13-19(31-2)21(18)32-3)23-27-25-20(34-23)14-35-24-28-26-22(17-10-7-11-33-17)29(24)16-8-5-4-6-9-16/h4-13H,14H2,1-3H3 INCHIAUX=KTSFRQGZAFSFAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116801 SCANS=14367 55.903061 2553.0 92.409073 3293.0 109.680801 2966.0 116.010834 5186.0 127.158859 2591.0 135.704376 3071.0 179.391327 3178.0 185.463211 3141.0 209.149277 6599.0 209.169571 3572.0 234.063751 76336.0 265.027802 66785.0 303.040771 15058.0 321.041412 3368.0 346.519501 3112.0 400.665039 2909.0 489.365814 3443.0 499.095947 5136.0 514.115295 2739536.0 532.133362 8496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116802 PEPMASS=275.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-6-bromo-2,2-dimethyl-4-hydro-3H-1,3-thiazolidino[3,2-a]pyrimidin-7-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)Cn2c(nc(=O)c(Br)c2N)S1 INCHI=InChI=1S/C8H10BrN3OS/c1-8(2)3-12-5(10)4(9)6(13)11-7(12)14-8/h3,10H2,1-2H3 INCHIAUX=DWEPCHYENCFQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116802 SCANS=14368 53.039139 26662.0 55.054741 314614.0 57.229141 2787.0 57.73605 2849.0 60.28474 2889.0 70.065491 43543.0 71.583656 2960.0 72.081146 236697.0 72.937523 25906.0 77.016983 24335.0 81.057663 6244.0 87.02639 6872.0 89.041969 24506.0 90.948143 4637.0 92.388481 3389.0 95.073318 3965.0 96.068001 4288.0 97.07618 11737.0 98.060127 14857.0 104.298019 3122.0 108.279243 2927.0 109.076141 21418.0 110.083893 164948.0 114.03717 34507.0 119.944351 57016.0 121.052544 6378.0 131.063522 66152.0 134.344345 3056.0 137.070648 26471.0 138.078644 94840.0 139.086517 4620.0 142.007339 5627.0 145.923325 97605.0 147.939484 28164.0 151.966904 3497.0 162.950012 233341.0 163.074692 3271.0 164.08165 34999.0 168.059433 3973.0 169.067703 6086.0 171.976349 5238.0 174.950638 14802.0 174.98645 3726.0 175.203384 3162.0 178.926498 28102.0 179.027328 3956.0 179.911087 67108.0 180.035065 4374.0 180.059448 4540.0 180.887772 51043.0 182.038101 259707.0 187.944901 50307.0 189.00209 82759.0 192.930176 15741.0 196.053772 31846.0 197.061554 139279.0 197.890884 52193.0 198.986328 3632.0 199.970001 41327.0 204.906189 57860.0 208.88266 88526.0 214.065079 6159.0 215.901199 23558.0 216.906204 4307.0 216.996902 301766.0 220.924973 40256.0 221.932968 1147264.0 226.893143 121822.0 233.933731 47124.0 241.992508 17841.0 252.87294 123255.0 258.953217 34278.0 259.949677 4588.0 270.885529 4286.0 274.796936 11484.0 275.979767 7137605.0 277.1716 6696.0 436.009308 3267.0 520.125366 3442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116803 PEPMASS=273.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-amino-6-bromo-2,2-dimethyl-4-hydro-3H-1,3-thiazolidino[3,2-a]pyrimidin-7-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)Cn2c(nc(=O)c(Br)c2N)S1 INCHI=InChI=1S/C8H10BrN3OS/c1-8(2)3-12-5(10)4(9)6(13)11-7(12)14-8/h3,10H2,1-2H3 INCHIAUX=DWEPCHYENCFQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116803 SCANS=14369 57.371498 2929.0 57.86198 3285.0 57.975231 5413730.0 58.00565 4976.0 78.918671 160748.0 82.411362 3637.0 84.896477 2301.0 108.252777 2598.0 112.442574 2625.0 117.929916 62176.0 118.673477 2612.0 134.96553 2499.0 142.925461 19429.0 153.549713 2566.0 165.025482 2719.0 171.506821 3012.0 185.930313 14142.0 209.625412 5918.0 224.110855 2656.0 261.963593 2778.0 273.965881 556487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116804 PEPMASS=297.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-6-bromo-2,2-dimethyl-4-hydro-3H-1,3-thiazolidino[3,2-a]pyrimidin-7-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)Cn2c(nc(=O)c(Br)c2N)S1 INCHI=InChI=1S/C8H10BrN3OS/c1-8(2)3-12-5(10)4(9)6(13)11-7(12)14-8/h3,10H2,1-2H3 INCHIAUX=DWEPCHYENCFQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116804 SCANS=14370 50.492489 2196.0 53.076599 2266.0 72.883011 2386.0 82.401108 3066.0 84.960083 4137.0 91.057747 2460.0 100.275726 2155.0 104.288406 2598.0 114.130623 2292.0 125.195831 2180.0 136.061752 2838.0 136.213013 2551.0 201.684219 2250.0 297.961792 1343745.0 300.062531 12030.0 315.972382 9933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116805 PEPMASS=319.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-amino-6-bromo-2,2-dimethyl-4-hydro-3H-1,3-thiazolidino[3,2-a]pyrimidin-7-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)Cn2c(nc(=O)c(Br)c2N)S1 INCHI=InChI=1S/C8H10BrN3OS/c1-8(2)3-12-5(10)4(9)6(13)11-7(12)14-8/h3,10H2,1-2H3 INCHIAUX=DWEPCHYENCFQCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116805 SCANS=14371 51.837021 1961.0 57.97522 156951.0 60.868729 2290.0 66.270897 2327.0 78.918587 2704.0 136.238525 2116.0 207.884827 10841.0 237.899384 2513.0 273.931885 3167.0 273.965668 84991.0 313.599945 2148.0 324.217743 2366.0 380.708466 2622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116806 PEPMASS=426.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-(4-methylpheny l)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2ccc(C)cc2)cc1 INCHI=InChI=1S/C27H27N3O2/c1-18-7-11-20(12-8-18)28-25(31)17-30-16-15-23-22-5-3-4-6-24(22)29-26(23)27(30)19-9-13-21(32-2)14-10-19/h3-14,27,29H,15-17H2,1-2H3,(H,28,31) INCHIAUX=SISSIOUECFLRBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116806 SCANS=14372 50.826439 2855.0 54.508781 2840.0 54.96048 3109.0 76.723518 3264.0 91.054138 40354.0 92.06205 4580.0 93.057129 4261.0 93.070259 24919.0 103.053436 3982.0 108.080772 223934.0 115.054253 14767.0 117.069679 19751.0 118.065132 6409.0 119.739388 3530.0 120.080788 4456943.0 121.064743 396073.0 130.064896 19981.0 133.065063 12204.0 142.064926 30549.0 143.073105 15754.0 144.080734 465164.0 145.064789 69457.0 146.060349 4913.0 148.075577 52983.0 154.065094 6856.0 156.080856 7828.0 159.091217 14498.0 160.076126 5297.0 164.009094 3423.0 167.955185 3957.0 169.076385 5674.0 170.083618 3682.0 171.09166 20217.0 176.070343 4041.0 177.102173 1313461.0 180.081589 3148.0 183.091171 5782.0 192.080399 18311.0 193.087769 14114.0 194.073776 6379.0 204.080414 47914.0 205.088425 15125.0 206.096191 43306.0 207.104279 49620.0 208.087524 4853.0 217.088699 54852.0 218.07309 8980.0 218.096085 154199.0 219.103806 76110.0 220.075836 65597.0 221.082092 29162.0 230.096649 43594.0 231.103516 23110.0 233.095291 7067.0 234.090759 83677.0 235.071823 3786.0 235.098969 242073.0 236.106781 323218.0 246.091049 5003.0 247.098526 29265.0 248.107544 32164.0 250.122421 2248203.0 259.874023 3603.0 260.106537 8039.0 262.122284 254820.0 264.137604 7806.0 274.123016 3700.0 277.132294 21958.0 283.143341 64567.0 291.148529 93886.0 314.929871 3776.0 426.216644 256619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116807 PEPMASS=448.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-(4-methylpheny l)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2ccc(C)cc2)cc1 INCHI=InChI=1S/C27H27N3O2/c1-18-7-11-20(12-8-18)28-25(31)17-30-16-15-23-22-5-3-4-6-24(22)29-26(23)27(30)19-9-13-21(32-2)14-10-19/h3-14,27,29H,15-17H2,1-2H3,(H,28,31) INCHIAUX=SISSIOUECFLRBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116807 SCANS=14373 75.952904 2602.0 79.221848 2795.0 92.382957 3200.0 104.289383 3530.0 145.06459 4682.0 160.800842 2855.0 199.084061 388936.0 220.653229 2936.0 231.92186 2960.0 240.112259 5195.0 262.123749 4603.0 346.862213 3433.0 448.198944 1178208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116808 PEPMASS=470.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-(4-methylpheny l)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2ccc(C)cc2)cc1 INCHI=InChI=1S/C27H27N3O2/c1-18-7-11-20(12-8-18)28-25(31)17-30-16-15-23-22-5-3-4-6-24(22)29-26(23)27(30)19-9-13-21(32-2)14-10-19/h3-14,27,29H,15-17H2,1-2H3,(H,28,31) INCHIAUX=SISSIOUECFLRBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116808 SCANS=14374 52.077831 2216.0 53.97504 2467.0 59.84193 2235.0 61.987881 12752.0 63.01075 2271.0 63.790642 2289.0 82.421806 2523.0 92.402786 3246.0 106.066071 38528.0 122.004967 2594.0 126.011559 3044.0 129.975677 5149.0 163.087097 4648.0 187.653061 2661.0 232.076584 37903.0 233.083817 25893.0 236.10881 4202.0 259.086792 17823.0 260.095093 13232.0 275.119202 23076.0 338.324493 2773.0 414.561249 2374.0 424.202972 46344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116809 PEPMASS=424.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-(4-methylpheny l)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2ccc(C)cc2)cc1 INCHI=InChI=1S/C27H27N3O2/c1-18-7-11-20(12-8-18)28-25(31)17-30-16-15-23-22-5-3-4-6-24(22)29-26(23)27(30)19-9-13-21(32-2)14-10-19/h3-14,27,29H,15-17H2,1-2H3,(H,28,31) INCHIAUX=SISSIOUECFLRBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116809 SCANS=14375 73.925087 2720.0 80.277687 2850.0 93.034477 4737.0 104.314438 3335.0 106.0662 546159.0 109.72377 2736.0 115.319794 3146.0 116.050537 23231.0 118.029984 15952.0 142.066071 38078.0 146.062164 2851.0 148.076736 54225.0 148.346375 3220.0 150.055374 11761.0 158.013916 3798.0 163.087601 117981.0 169.077438 5398.0 175.088058 14732.0 178.492447 2986.0 187.087158 21266.0 196.065399 2638.0 209.780563 5042.0 220.07663 16790.0 220.697159 3544.0 221.084961 16708.0 231.070099 18225.0 232.07663 612633.0 233.084351 239003.0 234.092392 6543.0 236.107834 56541.0 246.092529 3102.0 248.108032 67245.0 259.087433 278179.0 260.094604 107420.0 261.102448 19178.0 270.648926 2695.0 275.118896 621182.0 291.150269 27913.0 303.136932 3284.0 317.127991 12507.0 362.206024 2915.0 363.152832 3824.0 424.20282 504525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116810 PEPMASS=175.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-Methylaminoethyl)indole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3 INCHIAUX=NCIKQJBVUNUXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116810 SCANS=14376 51.459629 343807.0 54.38356 346772.0 66.734642 331382.0 86.361183 338996.0 91.054688 476294.0 103.054398 424054.0 106.076302 370778.0 115.054237 1485027.0 117.057663 1894917.0 117.070053 8986279.0 118.065399 1542354.0 128.049881 360420.0 132.080841 47416060.0 135.760117 389383.0 136.790039 380452.0 143.073105 4186888.0 144.080826 234769136.0 145.064972 536051.0 155.060333 1455851.0 167.379166 365674.0 170.441589 346094.0 175.12265 3265560.0 180.312393 352122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116811 PEPMASS=344.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)/b10-6+ INCHIAUX=OLATZDOEOPQUNF-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116811 SCANS=14377 50.066269 2774.0 51.390671 2935.0 53.039059 3681.0 55.018341 3161.0 58.93959 3241.0 60.667461 3617.0 64.138191 2845.0 79.05442 70366.0 89.038681 4813.0 91.054253 60044.0 91.543777 2844.0 92.061897 6865.0 94.065163 12757.0 95.048851 16118.0 102.046181 7460.0 103.054062 117520.0 105.033417 32756.0 105.069748 136843.0 107.036346 6116.0 107.049026 3689.0 108.044144 29842.0 115.053787 12497.0 117.033699 3536.0 118.040787 34959.0 119.048973 115884.0 120.056763 85953.0 122.05986 200649.0 123.067589 342579.0 124.075912 5597.0 125.05909 7590.0 131.048767 18043.0 132.056732 182437.0 133.028168 94579.0 133.06456 124353.0 133.075897 5631.0 134.072723 4223.0 135.044006 25277.0 135.080017 33389.0 139.06308 25484.0 146.036163 32883.0 147.043808 69698.0 148.051575 573202.0 150.067276 125531.0 152.046677 4423.0 152.070007 38672.0 153.077942 4275.0 154.085922 561847.0 160.051544 212304.0 161.059265 38224.0 163.075043 1795870.0 165.090698 123205.0 166.017593 7286.0 167.02562 16093.0 168.032791 4554.0 175.062302 5083.0 176.046417 193218.0 180.06488 27521.0 182.402557 3379.0 191.06987 3768970.0 192.073776 4954.0 194.049011 18279.0 206.080597 67819.0 274.001282 3599.0 302.137421 16460.0 344.148346 1783384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116812 PEPMASS=388.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)/b10-6+ INCHIAUX=OLATZDOEOPQUNF-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116812 SCANS=14378 61.815842 1985.0 73.957649 3375.0 109.237999 2304.0 210.405594 4253.0 238.051895 3304.0 254.057404 3816.0 268.059692 3418.0 282.039368 5311.0 297.064148 9350.0 312.087677 99553.0 327.109894 13582.0 342.134338 127985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116813 PEPMASS=366.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)/b10-6+ INCHIAUX=OLATZDOEOPQUNF-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116813 SCANS=14379 53.308849 2312.0 82.402298 2267.0 103.376709 2205.0 116.013687 2807.0 118.653709 2868.0 136.208878 3086.0 191.789093 2595.0 231.074799 2388.0 304.417816 2806.0 366.130371 960522.0 384.141235 28533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116814 PEPMASS=342.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-15-8-5-13(11-17(15)24-3)6-10-19(21)20-14-7-9-16(23-2)18(12-14)25-4/h5-12H,1-4H3,(H,20,21)/b10-6+ INCHIAUX=OLATZDOEOPQUNF-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116814 SCANS=14380 54.691952 2681.0 67.018181 4549.0 69.034149 32643.0 75.375038 2583.0 92.387039 2809.0 94.028992 12527.0 95.0131 13776.0 97.029022 18860.0 104.291153 2692.0 105.021141 17915.0 120.008163 4130.0 121.016037 4675.0 122.015907 3851.0 122.024529 59208.0 123.000328 3018.0 123.008347 50956.0 128.04985 3554.0 130.562897 2661.0 133.0168 4193.0 133.02861 5371.0 134.023849 4750.0 136.223022 3421.0 146.024673 3409.0 149.011795 28441.0 149.060104 4556.0 149.09642 12031.0 150.018616 12543.0 159.031937 3307.0 161.010712 16639.0 164.033966 5642.0 174.018387 4856.0 174.055374 6116.0 175.025772 3940.0 183.042953 3038.0 192.033676 5808.0 194.060501 3328.0 195.044205 12001.0 208.36792 9913.0 208.795059 3232.0 210.055222 12496.0 211.039948 46670.0 223.039597 3883.0 225.054428 12162.0 226.05043 17254.0 226.067734 6226.0 238.050583 111716.0 239.034546 61718.0 239.058777 5649.0 240.065689 18380.0 241.072266 22052.0 252.065735 4933.0 253.046646 13265.0 253.073883 25312.0 254.048584 130894.0 266.045258 15431.0 268.061096 74920.0 269.068298 38694.0 281.033966 5354.0 281.06723 5348.0 282.040466 142609.0 284.059479 4848.0 284.091736 46728.0 296.056213 73885.0 297.063934 110277.0 311.079315 34284.0 312.087463 824306.0 326.104004 23503.0 327.110931 866042.0 342.134308 850832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116815 PEPMASS=261.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 3,5-dimethylpyrazolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)n2nc(C)cc2C)cc1OC INCHI=InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3 INCHIAUX=HQUSXGZKUOWKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116815 SCANS=14381 50.58654 2223.0 51.02354 2270.0 53.03915 49347.0 55.054871 2747.0 55.22496 2293.0 56.96516 3531.0 58.84885 2170.0 60.540489 2354.0 65.038818 4750.0 66.046837 35110.0 68.997459 10408.0 69.033951 5537.0 77.038933 3559.0 79.054611 99986.0 79.987396 2608.0 81.033669 9831.0 81.070107 17774.0 82.04174 4360.0 82.404083 2369.0 83.049187 3038.0 84.959686 5605.0 91.054314 2699.0 92.02578 4416.0 92.382332 3191.0 94.041443 67901.0 95.049522 23255.0 97.028313 2165.0 98.036217 13300.0 98.722023 2435.0 104.290131 2518.0 105.033501 14080.0 107.012642 3258.0 107.049187 5643.0 109.028358 18973.0 109.064911 51056.0 111.007607 9026.0 121.02874 9747.0 122.036278 75546.0 126.031219 33471.0 137.060532 3102.0 141.05452 4733.0 154.025833 4549.0 155.070267 57218.0 157.98204 3464.0 165.054688 1413454.0 169.008224 2410.0 210.709824 3516.0 237.907684 5194.0 258.70932 2548.0 281.699005 2355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116816 PEPMASS=283.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 3,5-dimethylpyrazolyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)n2nc(C)cc2C)cc1OC INCHI=InChI=1S/C14H16N2O3/c1-9-7-10(2)16(15-9)14(17)11-5-6-12(18-3)13(8-11)19-4/h5-8H,1-4H3 INCHIAUX=HQUSXGZKUOWKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116816 SCANS=14382 53.228489 2394.0 69.07061 2532.0 71.349426 2526.0 73.958107 2301.0 82.403816 3048.0 98.984413 21163.0 104.293373 2223.0 109.100952 14539.0 128.279633 2318.0 135.727859 2439.0 137.096054 3670.0 137.528229 2387.0 208.88353 3353.0 247.16954 3185.0 265.179108 3218.0 283.105255 848051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116817 PEPMASS=400.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzotriazolylmethyl)-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en -1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1 INCHI=InChI=1S/C24H21N3O3/c1-29-20-11-9-18(10-12-20)23(28)13-7-17-8-14-24(30-2)19(15-17)16-27-22-6-4-3-5-21(22)25-26-27/h3-15H,16H2,1-2H3/b13-7+ INCHIAUX=MUYCIHWCPCOYRE-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116817 SCANS=14383 51.474571 5596.0 53.038971 24077.0 55.01828 295429.0 65.038742 11840.0 67.054443 9688.0 68.025932 23993.0 69.033798 10845.0 71.049477 74432.0 74.691704 5996.0 75.162231 5767.0 77.546402 5935.0 79.01796 9621.0 79.054512 60117.0 81.033432 12006.0 85.028297 32042.0 91.054314 288203.0 92.025612 43336.0 93.069748 27775.0 95.04908 61090.0 101.94902 5844.0 103.054024 23693.0 104.285713 7083.0 105.033379 14567.0 105.06958 69802.0 107.048958 36738.0 108.056847 8155.0 109.064247 8070.0 112.879578 6288.0 115.054123 542208.0 116.061752 11626.0 117.060883 9932.0 117.069687 169269.0 119.049118 54787.0 121.064667 875027.0 122.072227 6830.0 125.059547 95793.0 128.06218 11714.0 129.069336 31830.0 130.041397 29753.0 131.048874 35846.0 132.056442 14025.0 133.064377 71519.0 134.637222 7992.0 135.043915 5087356.0 139.054276 6876.0 141.069946 7777.0 143.049011 65418.0 144.056961 13226.0 145.064621 680611.0 149.059784 51902.0 152.061584 73575.0 153.069458 31832.0 154.077209 7956.0 155.085114 11130.0 158.072464 135626.0 159.043808 9498.0 159.079636 23341.0 161.059845 60392.0 164.06308 8254.0 165.069656 1239054.0 166.077576 230693.0 167.085388 97148.0 168.056458 31193.0 169.065948 7975.0 171.079941 40906.0 173.059433 155058.0 174.066666 35132.0 176.061661 67750.0 177.069656 50073.0 178.077408 480044.0 179.085266 681289.0 180.056488 47682.0 180.093079 728400.0 181.064438 99912.0 181.101227 12238.0 182.072632 65041.0 183.080261 56359.0 185.095184 8140.0 189.069611 290137.0 190.077377 708758.0 191.085236 1127504.0 192.058838 11048.0 192.072433 11033.0 192.092987 630860.0 193.064545 718209.0 193.099243 134876.0 194.072311 410189.0 195.08017 670472.0 196.053772 7296.0 196.08847 95461.0 197.095779 107862.0 198.067093 33263.0 201.089111 8382.0 202.077499 93762.0 203.085281 75204.0 204.094177 12858.0 205.06456 216964.0 205.10025 24323.0 206.072449 227717.0 207.079819 461614.0 208.087982 3759656.0 209.095764 1090005.0 209.11409 17738.0 210.068619 62434.0 210.103363 171852.0 211.074829 122527.0 211.110413 12772.0 212.082825 28990.0 212.138718 7695.0 217.064529 25103.0 218.072327 458310.0 219.08017 442761.0 219.104813 9705.0 220.088165 311905.0 221.058838 185020.0 221.095444 541266.0 222.103531 231963.0 223.075729 192113.0 223.111298 1346211.0 224.082428 81575.0 225.090576 208915.0 225.127411 57891.0 226.09874 38395.0 227.106415 65384.0 232.087463 34410.0 233.059113 33791.0 233.095749 737024.0 234.066772 102584.0 234.102524 13449.0 235.074661 254905.0 235.110168 33280.0 236.082642 707380.0 237.090408 158821.0 238.098175 416064.0 239.106262 49833.0 248.082474 291803.0 249.090469 209441.0 250.098312 215417.0 251.072388 82550.0 251.10611 2547174.0 252.078812 5944.0 252.113388 25210.0 253.12175 280344.0 263.106018 573136.0 265.085297 47267.0 266.093231 277679.0 269.117676 8504.0 279.105133 11416.0 279.897461 13037.0 281.116669 14957424.0 282.345001 9548.0 283.096008 28246.0 400.165375 47646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116818 PEPMASS=422.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzotriazolylmethyl)-4-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en -1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1 INCHI=InChI=1S/C24H21N3O3/c1-29-20-11-9-18(10-12-20)23(28)13-7-17-8-14-24(30-2)19(15-17)16-27-22-6-4-3-5-21(22)25-26-27/h3-15H,16H2,1-2H3/b13-7+ INCHIAUX=MUYCIHWCPCOYRE-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116818 SCANS=14384 50.181751 3195.0 51.95023 2651.0 55.01823 4353.0 68.756233 2767.0 70.550728 2934.0 82.398407 3631.0 92.376999 2984.0 103.527687 3151.0 104.283882 5125.0 115.053864 3515.0 118.390083 3297.0 118.650269 3356.0 121.064789 4893.0 121.291733 3455.0 135.043976 15293.0 145.065445 3844.0 165.069458 3449.0 207.079025 4030.0 208.089294 6802.0 209.097748 4123.0 238.100235 4149.0 251.106262 16608.0 253.121628 3514.0 263.106323 5485.0 315.982086 3342.0 407.124634 14100.0 409.997253 3234.0 419.904419 5848.0 422.146729 7884349.0 424.409485 5733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116819 PEPMASS=318.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(2-methylpiperidyl)ethan-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCCN1C(=O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C16H19N3O2S/c1-11-6-4-5-9-19(11)14(20)10-22-16-17-13-8-3-2-7-12(13)15(21)18-16/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,17,18,21) INCHIAUX=JDYDUSALXVAQRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116819 SCANS=14385 51.07732 3635.0 55.054691 67294.0 56.0499 39480.0 59.444462 3514.0 70.065491 29876.0 77.038902 7388.0 79.956322 3216.0 81.069992 37857.0 83.08567 128353.0 95.003616 3091.0 98.09642 563031.0 100.112053 4105067.0 104.049187 30807.0 105.033142 27525.0 112.111992 94320.0 126.090973 18871.0 132.044296 5046950.0 140.107178 36571.0 144.083832 18911.0 145.039948 7106.0 147.054932 13637.0 150.05481 1271548.0 162.000793 43288.0 172.079025 42691.0 179.027023 7072.0 191.027084 1396879.0 219.021973 3807592.0 318.126312 637821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116820 PEPMASS=316.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(2-methylpiperidyl)ethan-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCCN1C(=O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C16H19N3O2S/c1-11-6-4-5-9-19(11)14(20)10-22-16-17-13-8-3-2-7-12(13)15(21)18-16/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,17,18,21) INCHIAUX=JDYDUSALXVAQRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116820 SCANS=14386 57.94516 2994.0 57.97197 6209.0 57.97525 160493.0 61.987808 5900.0 67.148804 3255.0 72.974983 3002.0 73.94973 2637.0 80.351173 2804.0 80.916512 3515.0 84.560478 2862.0 102.034912 31589.0 104.283409 2797.0 107.908257 2716.0 116.037857 16291.0 145.040527 890047.0 146.025009 4003.0 148.011047 3019.0 161.035309 24499.0 162.001663 13699.0 172.080597 4858.0 176.004517 36617.0 176.021973 5659.0 177.012405 5339.0 189.012573 1719016.0 190.020279 239215.0 211.320129 3911.0 217.007507 2131830.0 217.22142 3211.0 316.112335 1230477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116821 PEPMASS=340.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(2-methylpiperidyl)ethan-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCCN1C(=O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C16H19N3O2S/c1-11-6-4-5-9-19(11)14(20)10-22-16-17-13-8-3-2-7-12(13)15(21)18-16/h2-3,7-8,11H,4-6,9-10H2,1H3,(H,17,18,21) INCHIAUX=JDYDUSALXVAQRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116821 SCANS=14387 59.569309 2533.0 65.224243 2292.0 66.727623 2248.0 73.934288 2494.0 77.795502 2308.0 100.913902 2649.0 105.069817 4644.0 132.044983 3015.0 194.061142 15439.0 196.076218 5281.0 200.643677 2638.0 211.723724 2753.0 219.021851 4472.0 241.003815 645471.0 282.032104 5544.0 340.108398 3133386.0 341.730804 3228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116822 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[3-(phenylamino)propanoyl]chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccccc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H15NO3/c20-16(10-11-19-14-7-2-1-3-8-14)15-12-13-6-4-5-9-17(13)22-18(15)21/h1-9,12,19H,10-11H2 INCHIAUX=SMFUNYOIEZSNMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116822 SCANS=14388 53.039108 5722.0 66.74527 2179.0 73.954979 2316.0 77.038963 3100.0 78.603867 2413.0 79.054451 26411.0 82.571182 2421.0 92.381783 2653.0 95.048973 3010.0 103.054062 11563.0 105.676033 2261.0 106.065086 909538.0 130.065353 2379.0 141.260086 2304.0 147.044266 18076.0 171.044128 28513.0 187.628876 2833.0 189.054382 48497.0 191.033615 13474.0 201.054688 10585.0 234.125214 2549.0 240.823395 2422.0 276.101196 17497.0 294.113037 15912.0 302.87027 2460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116823 PEPMASS=316.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[3-(phenylamino)propanoyl]chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccccc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H15NO3/c20-16(10-11-19-14-7-2-1-3-8-14)15-12-13-6-4-5-9-17(13)22-18(15)21/h1-9,12,19H,10-11H2 INCHIAUX=SMFUNYOIEZSNMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116823 SCANS=14389 52.072411 2668.0 52.410721 2201.0 54.183319 2596.0 60.539391 2166.0 73.95295 2539.0 74.075302 2246.0 82.399292 2323.0 104.288986 2350.0 128.352051 2529.0 185.401093 2839.0 197.020828 56755.0 211.036407 699836.0 223.036102 12073.0 229.047409 4004.0 242.057663 2373.0 252.063065 13796.0 275.02951 2468.0 316.093994 735942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116824 PEPMASS=409.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-Mangostin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116824 SCANS=14390 82.412216 2868.0 104.304901 2641.0 112.394173 2531.0 195.194305 2849.0 255.029602 3960.0 257.666931 2495.0 267.030182 3129.0 282.017609 5440.0 283.024567 3777.0 295.024902 13664.0 307.025238 20846.0 308.031097 4699.0 311.092499 26042.0 339.087067 34419.0 351.042206 4606.0 351.087494 97909.0 375.124573 13128.0 377.139435 16400.0 379.115173 3648.0 393.133484 3047.0 394.14502 10389.0 409.165924 168138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116825 PEPMASS=411.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Mangostin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116825 SCANS=14391 56.634949 2767.0 90.706284 3037.0 107.476097 3298.0 165.017517 18317.0 167.034088 3904.0 183.026993 4138.0 185.397324 4088.0 200.046326 6906.0 215.069687 18032.0 217.047913 6378.0 225.054581 25001.0 226.062927 12851.0 227.033081 4764.0 228.041199 57068.0 229.048889 16823.0 239.032837 17159.0 241.047806 6619.0 242.057449 5013.0 243.064682 107833.0 244.073364 22330.0 245.044189 14669.0 248.080673 4165.0 251.069824 4539.0 253.048828 19469.0 254.056732 25841.0 255.028503 28534.0 255.063873 18908.0 256.036102 142193.0 257.043945 66176.0 259.059875 14014.0 265.048157 16349.0 269.042755 15936.0 270.051483 6753.0 271.059662 458882.0 272.067322 132169.0 276.077332 5686.0 277.085205 81183.0 279.065948 37392.0 280.072174 4824.0 281.043488 46689.0 282.051117 48073.0 283.022278 18680.0 283.059204 19258.0 284.031006 885137.0 285.038696 170182.0 286.045319 5240.0 287.053589 90307.0 291.102264 11668.0 293.043945 121869.0 293.078827 12576.0 294.087616 32268.0 295.058746 12643.0 295.096558 14756.0 296.066772 14790.0 297.039001 489734.0 297.074432 35860.0 298.045166 16774.0 299.054413 1008909.0 304.07251 34578.0 305.08078 56798.0 306.090485 4071.0 307.059387 333632.0 308.067413 24632.0 309.076141 10654.0 309.110992 5315.0 311.053986 192501.0 312.06192 12217.0 313.06958 21968.0 319.095856 62487.0 321.072327 27047.0 322.038971 7346.0 322.082733 247861.0 323.091736 32364.0 325.069977 274402.0 337.106384 309252.0 339.085938 18079.0 340.093597 14639.0 355.116974 2601492.0 411.179443 649182.0 411.232269 16000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116826 PEPMASS=819.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-Mangostin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C INCHI=InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 INCHIAUX=GNRIZKKCNOBBMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116826 SCANS=14392 57.963749 3314.0 73.96772 4594.0 94.326988 3819.0 136.237045 4780.0 191.84938 3331.0 194.861496 3747.0 208.065613 22663.0 227.397766 3723.0 303.404755 5278.0 311.096375 3675.0 339.088043 11985.0 351.086304 29232.0 409.165619 85085.0 409.224701 3585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116827 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-{[2-(3,4-dimethoxyphenyl)ethyl]methylamino}ethyl)benzo[c]azoline-1,3-dion e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN(C)CCN2C(=O)c3ccccc3C2=O)cc1OC INCHI=InChI=1S/C21H24N2O4/c1-22(11-10-15-8-9-18(26-2)19(14-15)27-3)12-13-23-20(24)16-6-4-5-7-17(16)21(23)25/h4-9,14H,10-13H2,1-3H3 INCHIAUX=PGBOUWZYFIQFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116827 SCANS=14393 51.023708 9115.0 52.51643 6527.0 53.039249 8619.0 55.018299 33002.0 57.033791 57264.0 59.285278 9527.0 62.94593 6652.0 64.388779 6318.0 65.038933 60716.0 66.046677 54428.0 67.054611 27238.0 70.065498 15882.0 75.044533 9510.0 77.039299 34497.0 78.0467 44795.0 79.054489 1602236.0 81.033707 12625.0 81.070168 9747.0 82.406883 9792.0 89.038818 12168.0 90.046211 14138.0 91.054298 458885.0 92.062141 54177.0 93.03344 8243.0 93.069908 74525.0 94.041397 42244.0 94.078163 10659.0 95.049171 90090.0 97.064667 8888.0 102.046463 17579.0 103.054153 1369270.0 103.538147 7803.0 104.061897 256957.0 105.033577 36919.0 105.069847 3999099.0 107.049019 675621.0 107.085449 103816.0 108.057083 56148.0 109.064636 102485.0 114.48317 7998.0 115.054008 61068.0 117.069839 47751.0 118.041222 757726.0 119.049026 395053.0 119.058723 15316.0 120.056877 622423.0 121.064651 966451.0 122.036507 15562.0 122.072487 351962.0 123.044258 29132.0 123.080383 125202.0 124.051933 10021.0 129.033371 233139.0 130.028656 188950.0 131.049103 220482.0 132.056747 110868.0 133.027878 54795.0 133.064713 2727361.0 134.072495 2404475.0 135.0439 1778540.0 135.080276 1190782.0 137.059402 69285.0 137.096008 110856.0 139.074951 8331.0 146.059952 12969.0 147.0439 1801113.0 148.038773 13501.0 149.059631 300617.0 150.067398 12764868.0 150.544861 10540.0 151.039413 8884.0 164.542801 12805.0 165.090866 20701198.0 165.641037 14079.0 174.054764 8486916.0 217.096817 1724252.0 271.006927 7976.0 367.352722 10405.0 369.180206 17289846.0 371.022797 9412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116828 PEPMASS=391.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-{[2-(3,4-dimethoxyphenyl)ethyl]methylamino}ethyl)benzo[c]azoline-1,3-dion e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN(C)CCN2C(=O)c3ccccc3C2=O)cc1OC INCHI=InChI=1S/C21H24N2O4/c1-22(11-10-15-8-9-18(26-2)19(14-15)27-3)12-13-23-20(24)16-6-4-5-7-17(16)21(23)25/h4-9,14H,10-13H2,1-3H3 INCHIAUX=PGBOUWZYFIQFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116828 SCANS=14394 67.364166 2382.0 73.951492 2607.0 75.182243 2973.0 77.311073 2644.0 84.080467 2579.0 90.729782 2892.0 92.376007 2417.0 92.737152 3021.0 112.948036 2433.0 149.022507 18776.0 157.383682 2325.0 159.767487 2673.0 391.162384 1210762.0 397.496735 2585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116829 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4C)oc3C)n(C)c2n1 INCHI=InChI=1S/C19H19N5O2S/c1-10-7-5-6-8-13(10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=GBJWKGVRNVQFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116829 SCANS=14395 65.038803 3890.0 69.033829 127914.0 79.182747 3268.0 82.396217 3779.0 91.054169 61401.0 104.284393 3351.0 116.049477 12293.0 117.057213 64836.0 118.065002 4041296.0 118.650047 3507.0 119.049393 22713.0 130.159286 3516.0 136.0755 19902.0 159.0914 23508.0 178.120438 3417.0 186.091141 5437006.0 197.04892 57078.0 227.11647 29804.0 323.264862 3063.0 382.132294 269487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116830 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4C)oc3C)n(C)c2n1 INCHI=InChI=1S/C19H19N5O2S/c1-10-7-5-6-8-13(10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=GBJWKGVRNVQFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116830 SCANS=14396 52.441849 2753.0 68.951797 3104.0 69.033829 77170.0 91.054283 33771.0 109.057114 3338.0 116.049553 4088.0 117.057297 30453.0 118.065063 2226883.0 118.363113 3130.0 136.075775 14593.0 159.091629 17854.0 174.979156 3529.0 186.091217 1688289.0 207.572205 18930.0 208.03476 4123.0 218.023087 134134.0 219.030884 275574.0 227.118164 6284.0 303.228699 4061.0 404.114532 3564710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116831 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4C)oc3C)n(C)c2n1 INCHI=InChI=1S/C19H19N5O2S/c1-10-7-5-6-8-13(10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=GBJWKGVRNVQFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116831 SCANS=14397 51.29776 2469.0 57.975189 19552.0 71.645859 2289.0 86.809341 2357.0 104.288696 2727.0 118.449203 2299.0 136.21254 3494.0 152.028839 26748.0 161.046463 16683.0 193.018921 109907.0 194.026764 521026.0 195.017792 2710.0 195.034454 160890.0 380.118469 183803.0 398.862122 2856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116832 PEPMASS=368.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(N(CC)C(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O2S/c1-3-14-9-11-15(12-10-14)23(4-2)18(24)13-26-20-21-17-8-6-5-7-16(17)19(25)22-20/h5-12H,3-4,13H2,1-2H3,(H,21,22,25) INCHIAUX=QTRMDWRFTVPRBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116832 SCANS=14398 51.98999 3722.0 54.233742 3180.0 56.96521 15137.0 65.181717 3551.0 77.038933 9186.0 82.384102 4118.0 84.9599 18467.0 91.054321 50706.0 92.361267 4843.0 93.057472 5346.0 94.065086 82898.0 95.0485 4051.0 98.975456 7350.0 104.049187 24923.0 104.265106 4368.0 105.033508 13784.0 106.065086 181891.0 118.065079 81590.0 119.085632 69287.0 120.044617 16176.0 120.080681 16638.0 121.088608 624314.0 122.096413 390991.0 132.044418 4735656.0 133.051987 6087.0 134.060257 40256.0 134.09639 162351.0 135.04425 15797.0 145.040009 6506.0 146.060181 122667.0 147.055786 15832.0 148.076279 38831.0 148.112167 7994.0 149.023941 5758.0 150.054993 1141237.0 150.127716 3327242.0 161.08342 193816.0 162.001144 29829.0 162.091248 268538.0 162.127258 98826.0 166.059906 4186.0 179.027512 7785.0 188.107635 37991.0 190.121887 41610.0 191.027283 1724441.0 219.022171 4581857.0 234.053955 41434.0 241.085739 5705.0 243.059586 18091.0 251.067764 4097.0 254.567245 8401.0 301.091461 17983.0 368.14212 621034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116833 PEPMASS=366.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-ethyl-N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(N(CC)C(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O2S/c1-3-14-9-11-15(12-10-14)23(4-2)18(24)13-26-20-21-17-8-6-5-7-16(17)19(25)22-20/h5-12H,3-4,13H2,1-2H3,(H,21,22,25) INCHIAUX=QTRMDWRFTVPRBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116833 SCANS=14399 57.97525 96212.0 82.401047 3811.0 86.161537 3160.0 87.925018 4435.0 92.380119 3463.0 102.034691 16571.0 103.582367 2508.0 103.920357 11211.0 120.081413 15246.0 123.946938 2693.0 132.023117 2775.0 145.040741 381910.0 146.09726 24467.0 148.113113 40786.0 161.035339 18274.0 162.00145 5924.0 174.956268 4227.0 176.004929 4103.0 176.02243 3655.0 189.012817 632156.0 190.020401 114278.0 190.038361 45390.0 209.018799 6114.0 217.007721 938147.0 235.926804 3177.0 261.104645 6414.0 295.091156 64748.0 366.128143 179923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116834 PEPMASS=390.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(N(CC)C(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O2S/c1-3-14-9-11-15(12-10-14)23(4-2)18(24)13-26-20-21-17-8-6-5-7-16(17)19(25)22-20/h5-12H,3-4,13H2,1-2H3,(H,21,22,25) INCHIAUX=QTRMDWRFTVPRBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116834 SCANS=14400 53.812931 2245.0 56.174709 2363.0 59.721451 2717.0 60.897949 2569.0 79.155617 2702.0 88.734818 2457.0 92.3582 2957.0 140.500977 2732.0 151.149475 2583.0 185.362106 2597.0 211.820084 2901.0 213.008896 19903.0 241.003922 203154.0 241.468094 2936.0 262.252655 2415.0 282.03244 4341.0 307.11084 3754.0 315.271057 2359.0 347.673401 2848.0 390.124298 1906575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116835 PEPMASS=451.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chloro-3,5-dimethylpyrazolyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl] ethyl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(CC(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)c(C)c1Cl INCHI=InChI=1S/C25H27ClN4O2/c1-16-21(11-12-27-24(31)14-30-18(3)25(26)17(2)29-30)22-13-20(9-10-23(22)28-16)32-15-19-7-5-4-6-8-19/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,27,31) INCHIAUX=YYFFRXNXTPRVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116835 SCANS=14401 51.633739 3302.0 63.023338 6731.0 65.039017 161641.0 65.0429 5791.0 72.044762 20444.0 79.054314 3828.0 80.049911 4426.0 90.382233 3503.0 91.054413 4832308.0 102.010597 5308.0 103.054161 50268.0 104.061684 4921.0 104.288483 4763.0 105.06971 5903.0 108.776672 3505.0 109.076073 19916.0 115.054176 48301.0 116.026413 15511.0 117.069901 355060.0 120.080727 5813.0 122.060211 6300.0 124.797157 4616.0 129.070053 7507.0 130.065384 36122.0 131.036987 22453.0 132.080551 39262.0 134.060791 4358.0 141.069794 7744.0 143.037079 653290.0 143.07312 22131.0 144.056839 17987.0 144.080719 141051.0 144.092957 7149.0 145.034485 9227.0 145.065048 35289.0 145.088562 391000.0 146.060059 145313.0 147.067612 17025.0 148.075806 28712.0 154.065399 6741.0 156.08107 43317.0 158.060455 22857.0 158.096405 26830.0 159.067581 29647.0 160.075623 910380.0 161.084473 8102.0 162.091522 20217.0 169.063751 6244.0 170.059998 16356.0 171.031952 19053.0 171.067459 40786.0 172.057999 5810.0 172.062744 9758.0 172.075638 621240.0 173.083481 3314877.0 174.091339 98240.0 184.077225 29073.0 185.08345 7824.0 186.091248 393108.0 187.086273 6076.0 188.058426 232100.0 188.094177 7904.0 199.086075 5490.0 199.122665 37276.0 201.102036 4826.0 204.093826 5997.0 207.103622 14643.0 208.453537 13494.0 211.086716 22494.0 212.071625 4170.0 214.073853 68591.0 220.076096 5271.0 221.119019 6042.0 227.116959 4457.0 231.103851 6039.0 232.112595 5180.0 234.090988 35022.0 236.143066 62350.0 248.107452 38646.0 249.114594 84155.0 250.122406 53535.0 258.128723 4445.0 261.138245 5484.0 262.123444 26093.0 263.130157 6874.0 264.138092 2996063.0 276.137421 5583.0 281.163605 6530.0 291.148987 8806.0 301.133026 6057.0 303.186249 6059.0 321.159424 73311.0 341.115814 4134.0 359.127869 38872.0 360.134094 27992.0 373.141846 26192.0 380.173157 8293.0 397.197083 4743.0 415.212219 96951.0 416.153076 33056.0 433.178101 155811.0 451.189056 2181810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116836 PEPMASS=473.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chloro-3,5-dimethylpyrazolyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl] ethyl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(CC(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)c(C)c1Cl INCHI=InChI=1S/C25H27ClN4O2/c1-16-21(11-12-27-24(31)14-30-18(3)25(26)17(2)29-30)22-13-20(9-10-23(22)28-16)32-15-19-7-5-4-6-8-19/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,27,31) INCHIAUX=YYFFRXNXTPRVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116836 SCANS=14402 66.744911 4491.0 74.910568 3175.0 80.01078 5195.0 82.398727 3049.0 92.380318 3699.0 104.291656 4306.0 107.057777 2788.0 127.813133 2837.0 173.083206 4952.0 182.057648 118873.0 183.141586 3212.0 195.064636 6033.0 196.072861 4541.0 210.040237 4307.0 211.083023 3590.0 222.040314 80718.0 225.063416 22575.0 231.436935 2864.0 239.077942 6930.0 239.69902 4387.0 274.695099 3270.0 382.116241 1097722.0 473.171204 2779615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116837 PEPMASS=495.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-chloro-3,5-dimethylpyrazolyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl] ethyl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(CC(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)c(C)c1Cl INCHI=InChI=1S/C25H27ClN4O2/c1-16-21(11-12-27-24(31)14-30-18(3)25(26)17(2)29-30)22-13-20(9-10-23(22)28-16)32-15-19-7-5-4-6-8-19/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,27,31) INCHIAUX=YYFFRXNXTPRVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116837 SCANS=14403 66.76696 2701.0 68.256317 2296.0 75.985237 2472.0 78.779442 2640.0 92.412689 3354.0 129.022675 47549.0 144.044952 5535.0 158.060959 24581.0 168.98941 4927.0 171.069122 11203.0 185.46225 2910.0 208.903229 11147.0 218.988052 3449.0 230.985657 3945.0 340.984222 2996.0 358.120483 147731.0 385.079224 3150.0 444.790741 3082.0 449.174683 105729.0 474.980316 3591.0 494.989929 2943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116838 PEPMASS=449.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-chloro-3,5-dimethylpyrazolyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl] ethyl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(CC(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)c(C)c1Cl INCHI=InChI=1S/C25H27ClN4O2/c1-16-21(11-12-27-24(31)14-30-18(3)25(26)17(2)29-30)22-13-20(9-10-23(22)28-16)32-15-19-7-5-4-6-8-19/h4-10,13,28H,11-12,14-15H2,1-3H3,(H,27,31) INCHIAUX=YYFFRXNXTPRVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116838 SCANS=14404 66.766327 2813.0 68.138367 2595.0 78.726982 2507.0 93.843842 2952.0 104.317169 3382.0 109.765747 2717.0 118.690269 3113.0 129.022308 332929.0 144.04509 39855.0 145.053329 14913.0 158.060806 236317.0 159.068466 28494.0 161.047653 3438.0 162.055817 3285.0 171.068619 74016.0 172.077194 5759.0 173.047729 43566.0 174.055206 4370.0 186.044144 16974.0 188.03476 22618.0 188.094772 3165.0 190.051102 3644.0 198.043701 11685.0 231.041595 4501.0 247.099823 12381.0 248.112427 3023.0 262.123138 33290.0 266.986725 17464.0 279.149475 13017.0 316.983124 5749.0 354.228973 2750.0 358.120148 1293176.0 359.980133 3288.0 382.976105 3048.0 384.098541 2949.0 428.977661 10660.0 439.7677 3153.0 448.980408 22772.0 449.174591 304407.0 469.637695 3449.0 764.302917 2925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116839 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[d]1,3-dioxolan-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-on e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)c(OC)c1OC INCHI=InChI=1S/C19H18O6/c1-21-16-9-5-12(18(22-2)19(16)23-3)4-7-14(20)13-6-8-15-17(10-13)25-11-24-15/h4-10H,11H2,1-3H3/b7-4+ INCHIAUX=FSIMGKYEOKOUSI-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116839 SCANS=14405 50.015678 118767.0 51.023571 227307.0 53.039162 578077.0 55.018379 307288.0 55.054821 289967.0 63.02359 198122.0 64.031143 64894.0 65.038979 386005.0 66.046883 73400.0 68.026047 1906522.0 68.997597 373521.0 69.033836 46975.0 71.013184 66083.0 77.038597 441748.0 78.046738 78402.0 79.018204 1293714.0 79.054573 2381154.0 81.033691 628294.0 83.0495 425082.0 85.028816 46714.0 89.0392 45985.0 91.054398 638857.0 92.025833 3175236.0 93.033546 194227.0 93.070137 105627.0 95.049217 2497170.0 96.02066 458242.0 96.875282 50086.0 102.046417 65363.0 103.054237 10184877.0 104.266037 54101.0 105.045113 446466.0 105.069901 1831435.0 106.041542 118773.0 107.012817 187907.0 107.04911 1578895.0 109.028412 73020.0 109.064621 102655.0 110.036583 115496.0 111.044197 462642.0 115.053963 93727.0 118.041382 1339604.0 118.638039 55885.0 121.028259 184496.0 121.064812 8439969.0 123.043922 73999.0 125.059761 18242110.0 131.049179 6149591.0 133.028351 295645.0 133.064835 3477610.0 134.036697 507209.0 134.639206 56887.0 135.044128 77231232.0 135.451477 46318.0 146.036179 1285329.0 148.076019 56912.0 149.059738 5604314.0 153.054749 95342.0 159.055374 233328.0 161.059769 54114108.0 162.030823 406312.0 163.038467 195126.0 163.074982 575206.0 167.033936 79268.0 168.042633 53046.0 177.018509 299786.0 177.054596 815098.0 180.041702 71065.0 180.102188 48328.0 181.049149 285220.0 182.056763 73267.0 182.073273 49054.0 183.065201 849623.0 183.081696 107735.0 190.025681 443630.0 191.033417 82488.0 192.041733 2240314.0 195.064316 183161.0 205.014023 434010.0 205.049118 271267.0 207.064102 56320.0 207.811249 219808.0 209.04422 570240.0 210.066833 99834.0 211.074554 173026.0 220.036484 4176819.0 225.090912 84861.0 227.069595 185737.0 235.059952 971264.0 239.069687 191861.0 254.058929 52418.0 255.065857 469590.0 267.063904 82781.0 268.072662 75422.0 269.080048 204025.0 271.059692 101485.0 279.063873 64813.0 285.075134 427662.0 285.108276 67694.0 295.059296 356535.0 297.07428 80481.0 301.106537 5140313.0 303.380432 60035.0 310.081635 75512.0 311.090149 86842.0 312.095886 57290.0 343.116852 4134512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116840 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[d]1,3-dioxolan-5-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-on e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)c(OC)c1OC INCHI=InChI=1S/C19H18O6/c1-21-16-9-5-12(18(22-2)19(16)23-3)4-7-14(20)13-6-8-15-17(10-13)25-11-24-15/h4-10H,11H2,1-3H3/b7-4+ INCHIAUX=FSIMGKYEOKOUSI-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116840 SCANS=14406 51.55949 1936.0 57.79966 2090.0 58.466549 2468.0 67.887917 2358.0 68.022728 2291.0 98.785263 2209.0 119.715446 2363.0 136.178314 2932.0 155.00148 2583.0 175.848877 2671.0 207.811188 10154.0 220.582047 3445.0 224.938171 2670.0 229.06308 2945.0 296.06662 4552.0 299.069153 3977.0 303.22821 2467.0 311.090149 49691.0 320.063812 11615.0 333.073029 11832.0 335.088135 25281.0 351.083435 11498.0 365.09906 448637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116841 PEPMASS=276.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=physostigmine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C INCHI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 INCHIAUX=PIJVFDBKTWXHHD-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116841 SCANS=14407 56.049931 6129.0 58.065601 49194.0 61.312859 2774.0 67.566841 3251.0 72.937241 13432.0 93.069801 15544.0 99.18013 3242.0 104.295898 3680.0 120.080299 5039.0 121.065178 28781.0 124.111671 13663.0 131.048889 4872.0 132.057983 3679.0 132.080353 4652.0 133.065353 6719.0 134.096329 153111.0 144.080902 14048.0 145.064774 12370.0 145.088226 14955.0 146.060089 43650.0 147.067825 1128210.0 148.075745 13041.0 148.111511 14267.0 159.103745 6378.0 160.075821 56334.0 160.112823 24985.0 161.083527 577316.0 161.557495 5027.0 162.091309 6839539.0 162.627243 4087.0 172.075943 3301.0 173.083221 117187.0 176.106918 1462490.0 180.888824 29881.0 187.124207 3502.0 188.106857 574319.0 197.8909 26869.0 204.125336 5010.0 208.882935 35631.0 215.901489 19371.0 219.112701 3066868.0 226.893417 49887.0 232.180191 4674.0 233.128174 312673.0 234.950638 5217.0 241.273926 3555.0 245.128128 104791.0 252.872101 58399.0 275.889679 5737.0 276.170044 186453.0 277.749817 3587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116842 PEPMASS=298.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=physostigmine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C INCHI=InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1 INCHIAUX=PIJVFDBKTWXHHD-HIFRSBDPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116842 SCANS=14408 56.900311 2455.0 60.22142 1851.0 68.844971 1915.0 71.350113 2044.0 72.47242 2296.0 79.602829 2188.0 81.060928 2124.0 87.541267 2375.0 105.218811 2318.0 202.116196 2273.0 286.016998 2563.0 298.152283 357305.0 315.883881 3490.0 316.162628 39407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116843 PEPMASS=386.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-({2-[4-(tert-butyl)phenoxy]ethyl}amino)-1,3,7-trimethyl-1,3,7-trihydropurine -2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C20H27N5O3/c1-20(2,3)13-7-9-14(10-8-13)28-12-11-21-18-22-16-15(23(18)4)17(26)25(6)19(27)24(16)5/h7-10H,11-12H2,1-6H3,(H,21,22) INCHIAUX=SUOUIEPQRFXQHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116843 SCANS=14409 54.720871 2870.0 54.997459 2868.0 56.04987 16206.0 57.045101 18664.0 57.07032 176132.0 67.02935 6975.0 69.04493 11411.0 73.942047 3250.0 81.045059 7700.0 82.039948 20049.0 82.052643 26642.0 82.355942 2990.0 83.060562 302242.0 84.578751 2938.0 91.054466 6520.0 93.069763 4131.0 94.040077 82664.0 95.060226 17178.0 96.055496 5795.0 97.063133 4140.0 98.071564 4755.0 105.069229 4258.0 107.085213 3367.0 108.055412 11588.0 109.039299 6556.0 110.071198 587314.0 111.055138 91153.0 121.06469 39889.0 121.100807 3267.0 122.070999 4210.0 123.066307 31864.0 124.074181 43003.0 125.082008 6993.0 136.074326 113291.0 138.054611 4877.0 138.065689 29650.0 149.045303 25611.0 150.065582 5719.0 151.061356 89570.0 151.097687 186163.0 152.047272 5122.0 152.069107 165151.0 152.081543 6414.0 153.076904 11299.0 163.086014 6217.0 164.069016 347031.0 165.075562 4594.0 168.076828 31914.0 174.102051 4528.0 179.092529 1541667.0 180.087433 6019.0 181.071793 96784.0 193.07196 6650.0 194.065201 30375.0 195.074387 5228.0 204.138214 15680.0 207.08815 5675.0 208.082413 292627.0 209.090378 784564.0 210.097412 37152.0 221.090347 25709.0 222.098587 32322.0 230.16571 4177.0 236.113724 629304.0 237.120926 6567.0 237.271683 3760.0 245.137848 5511.0 273.133179 15348.0 301.201202 4199.0 329.196136 12198.0 330.155548 143191.0 371.194977 3988.0 386.217834 2766460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116844 PEPMASS=384.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-({2-[4-(tert-butyl)phenoxy]ethyl}amino)-1,3,7-trimethyl-1,3,7-trihydropurine -2,6-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C20H27N5O3/c1-20(2,3)13-7-9-14(10-8-13)28-12-11-21-18-22-16-15(23(18)4)17(26)25(6)19(27)24(16)5/h7-10H,11-12H2,1-6H3,(H,21,22) INCHIAUX=SUOUIEPQRFXQHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116844 SCANS=14410 56.33712 3018.0 60.539421 3650.0 61.37318 3198.0 63.978531 3876.0 74.781967 3304.0 81.900818 3110.0 112.985718 53386.0 133.065948 437341.0 140.68071 4115.0 149.097153 10618337.0 149.228455 8044.0 180.972626 14136.0 384.204376 726690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116845 PEPMASS=430.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-({2-[4-(tert-butyl)phenoxy]ethyl}amino)-1,3,7-trimethyl-1,3,7-trihydropurine -2,6-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C20H27N5O3/c1-20(2,3)13-7-9-14(10-8-13)28-12-11-21-18-22-16-15(23(18)4)17(26)25(6)19(27)24(16)5/h7-10H,11-12H2,1-6H3,(H,21,22) INCHIAUX=SUOUIEPQRFXQHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116845 SCANS=14411 51.28302 2408.0 52.94619 2338.0 57.861591 2315.0 63.170219 2272.0 66.755051 2091.0 89.091316 2283.0 118.652817 2818.0 118.662109 2508.0 133.066132 19502.0 149.097214 657404.0 166.182587 3029.0 211.30687 4373.0 310.081329 2558.0 384.204498 180256.0 430.219604 2521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116846 PEPMASS=385.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-({2-[4-(tert-butyl)phenoxy]ethyl}amino)-1,3,7-trimethyl-1,3,7-trihydropurine -2,6-dione CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C20H27N5O3/c1-20(2,3)13-7-9-14(10-8-13)28-12-11-21-18-22-16-15(23(18)4)17(26)25(6)19(27)24(16)5/h7-10H,11-12H2,1-6H3,(H,21,22) INCHIAUX=SUOUIEPQRFXQHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116846 SCANS=14412 54.239769 2338.0 68.53022 2489.0 70.826218 2673.0 78.604012 2896.0 81.04483 2865.0 82.052582 12533.0 94.039574 3313.0 96.055649 9526.0 108.044548 3672.0 108.055237 4055.0 110.071167 40545.0 122.057869 5330.0 123.066582 6069.0 124.074333 21537.0 129.39798 2888.0 135.080429 2829.0 136.075562 17406.0 137.080551 21881.0 138.090942 9822.0 139.094772 5197.0 150.666794 2680.0 151.061234 4332.0 151.073761 3773.0 151.096878 9641.0 152.045395 3171.0 152.069077 74720.0 153.245468 2554.0 163.061005 4545.0 164.06897 28811.0 165.07692 61420.0 177.03299 4743.0 178.036102 2830.0 179.092499 241491.0 181.071289 5921.0 190.717834 3024.0 193.071808 17186.0 194.066422 14371.0 206.117737 14947.0 207.120956 30167.0 208.080643 50116.0 209.090424 404742.0 220.082458 21412.0 222.098236 257432.0 234.096146 4705.0 235.115204 42939.0 236.113693 226302.0 241.034592 3070.0 385.209991 526049.0 386.217712 16343.0 504.663635 2767.0 628.124084 2793.0 774.40625 3462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116847 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nalidixic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116847 SCANS=14413 60.536911 2453.0 80.48671 2376.0 84.95932 3359.0 85.171097 2302.0 118.694618 2410.0 131.060074 10827.0 133.203323 2543.0 143.060776 2610.0 159.055161 69076.0 165.700089 2288.0 187.050018 262528.0 204.026886 2331.0 205.060532 500471.0 209.82692 2587.0 212.7117 3092.0 215.082016 24648.0 233.091675 920819.0 244.205215 2276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116848 PEPMASS=255.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nalidixic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116848 SCANS=14414 70.65239 2514.0 74.156013 2563.0 84.947433 2791.0 147.786118 2296.0 154.079437 2223.0 211.083389 5327.0 211.802689 2430.0 254.017578 3310.0 255.073547 2702195.0 273.085785 3636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116849 PEPMASS=215.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nalidixic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116849 SCANS=14415 52.444538 3507.0 53.03912 5945.0 55.487 2726.0 56.15464 2838.0 57.954472 2840.0 65.038933 6829.0 73.951653 3306.0 74.096603 13551.0 75.673553 3067.0 78.692963 2888.0 80.04969 42825.0 84.959732 11982.0 85.495468 2960.0 92.049553 23653.0 96.044403 3634.0 96.994972 3478.0 104.049301 280368.0 105.044357 4106.0 107.059967 11906.0 108.044487 7279.0 110.053459 2758.0 110.060303 41355.0 117.044037 3103.0 118.654694 3670.0 121.075401 3383.0 122.060013 5269.0 126.054672 5840.0 129.069916 12505.0 131.060242 516966.0 135.055222 5742.0 138.055145 6621.0 139.523987 3079.0 143.060318 96703.0 144.080658 12351.0 145.075989 19648.0 147.055069 26816.0 156.080887 35407.0 158.927826 4453.0 159.055145 1731560.0 173.10817 3340.0 176.937637 3862.0 187.049942 1364807.0 187.084305 83198.0 205.060562 3438259.0 207.064972 3634.0 215.080872 62690.0 215.120224 14078.0 233.09166 3028891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116850 PEPMASS=231.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nalidixic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 INCHI=InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17) INCHIAUX=MHWLWQUZZRMNGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116850 SCANS=14416 51.642551 1887.0 53.662682 2022.0 62.132481 2071.0 118.261543 2036.0 136.237442 2201.0 140.96051 68407.0 156.17308 2393.0 156.955109 72710.0 157.998413 2196.0 159.056259 159814.0 184.95015 145480.0 185.072388 3848.0 187.088425 3009.0 202.961197 3896.0 203.046097 141638.0 231.077499 3138.0 269.753357 2877.0 289.740753 2552.0 473.355316 2274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116851 PEPMASS=359.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-ethylpyrazol-3-yl]-N-propylc arboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1nn(CC)cc1N=C(O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H22N4O4/c1-3-7-19-18(24)16-13(11-22(4-2)21-16)20-17(23)12-5-6-14-15(10-12)26-9-8-25-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,24)(H,20,23) INCHIAUX=PEGOMQJXABTBGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116851 SCANS=14417 51.02351 5415.0 53.002651 6786.0 55.0182 16299.0 55.0546 3874.0 60.081242 30477.0 65.038803 8213.0 67.018089 30571.0 68.997337 92237.0 69.033783 94445.0 71.012833 6117.0 75.60601 3629.0 77.038963 3681.0 79.018097 15302.0 79.054443 179093.0 83.012451 3971.0 83.049294 4008.0 92.449173 3415.0 94.039886 3899.0 95.012756 70125.0 95.048988 4893.0 95.060226 4452.0 107.012543 462807.0 113.023071 59387.0 123.007294 6635.0 125.02314 13567.0 131.248932 3455.0 135.044022 20935.0 136.013962 115877.0 137.060791 4777.0 137.08226 39187.0 138.02948 4027.0 139.039001 17961.0 148.050125 4261.0 151.03743 4076.0 153.040298 6729.0 153.054398 205500.0 154.024292 105000.0 156.076874 5561.0 162.054993 6604.0 163.038483 8920280.0 164.045059 499449.0 166.060425 16621.0 172.050049 5283.0 177.076828 6616.0 179.128403 49203.0 181.071381 15819.0 182.055725 804467.0 215.055038 13641.0 220.236115 4059.0 223.118744 4359.0 228.075897 25948.0 243.087601 28350.0 244.072693 5658.0 245.055328 7484.0 256.073669 10281.0 256.107788 41308.0 271.081635 123127.0 271.115173 5058.0 272.065399 16583.0 281.10321 8277.0 282.0849 4954.0 284.103302 49690.0 298.104462 4633.0 299.11322 204537.0 300.097015 1843267.0 330.454254 4016.0 341.124481 14528.0 341.15979 770365.0 359.170288 882416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116852 PEPMASS=381.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-ethylpyrazol-3-yl]-N-propylc arboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1nn(CC)cc1N=C(O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H22N4O4/c1-3-7-19-18(24)16-13(11-22(4-2)21-16)20-17(23)12-5-6-14-15(10-12)26-9-8-25-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,24)(H,20,23) INCHIAUX=PEGOMQJXABTBGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116852 SCANS=14418 56.04977 4219.0 70.065086 6996.0 91.053726 3332.0 92.387001 2940.0 100.40239 2935.0 104.981888 3201.0 118.064941 34893.0 120.043617 18551.0 121.052292 27115.0 121.064041 17848.0 122.222816 3049.0 132.066971 3863.0 133.052429 2970.0 133.064499 26129.0 133.081024 2969.0 134.059189 12654.0 135.06723 14381.0 135.079361 3605.0 136.075699 26839.0 137.082306 3492.0 141.43132 2992.0 148.074661 13267.0 149.059692 40899.0 149.082474 12670.0 150.091125 330402.0 161.059433 355543.0 162.089981 4613.0 163.086716 6186.0 177.100754 16146.0 187.074905 20148.0 189.054184 160347.0 189.100433 5935.0 190.10968 63746.0 191.069611 11133.0 191.117508 39368.0 192.124786 6837.0 193.133133 188631.0 195.469482 3246.0 215.068756 12856.0 215.0923 4930.0 219.112717 41241.0 232.09407 4070.0 243.085846 4932.0 258.112213 59772.0 300.492371 3446.0 338.137024 26213.0 381.149597 3757143.0 422.175079 6387.0 778.857422 3531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116853 PEPMASS=350.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-[(4-(2-pyridyl)piperazinyl)methyl]chromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C21H23N3O2/c1-15-11-16(2)21-17(13-20(25)26-18(21)12-15)14-23-7-9-24(10-8-23)19-5-3-4-6-22-19/h3-6,11-13H,7-10,14H2,1-2H3 INCHIAUX=MBAZKIWNBCSDPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116853 SCANS=14419 50.01577 6470.0 51.02351 5902.0 56.050011 24493.0 59.363049 3649.0 59.778709 3817.0 66.743584 4763.0 67.04216 18157.0 68.049873 80899.0 69.033836 10019.0 69.057671 16772.0 70.065552 21517.0 72.080971 5424.0 73.955513 4037.0 78.034012 144602.0 79.041893 5918.0 80.049759 105212.0 81.057617 5731.0 82.065269 63467.0 82.13871 4278.0 90.048378 4594.0 91.054337 133833.0 93.05751 17194.0 94.052849 64074.0 94.058311 6364.0 94.065262 305101.0 95.060493 1955342.0 96.044479 1050348.0 103.054253 17692.0 104.049477 63734.0 105.044708 63112.0 105.069618 33648.0 106.065163 41790.0 107.060341 236341.0 108.068398 34739.0 115.054588 21183.0 116.062073 59675.0 117.07 25940.0 118.065018 31338.0 119.06041 450074.0 119.085693 58945.0 120.068428 58794.0 120.080017 12333.0 120.731506 8936.0 121.075996 9675893.0 121.422203 8173.0 122.060211 7826.0 123.055283 43538.0 128.061844 76733.0 129.06987 61813.0 130.065079 40918.0 130.075943 7870.0 131.060898 54595.0 131.085464 260522.0 132.068192 235903.0 133.064758 8015.0 133.075531 76549.0 133.100555 37013.0 134.07132 28071.0 135.08049 34703.0 135.092117 20946.0 141.069687 18570.0 142.077728 28534.0 143.085464 97854.0 144.056641 17500.0 144.093109 15953.0 145.064743 15729.0 145.076096 57702.0 145.101395 24428.0 146.071823 39503.0 146.083374 4158.0 147.091614 2232487.0 148.086914 24985.0 149.095978 19733.0 149.107468 55464.0 154.078445 5432.0 157.101379 27071.0 158.072113 5047.0 158.095993 6850.0 159.080414 1740833.0 159.116241 31845.0 160.087387 19475.0 160.111465 32285.0 161.095322 132527.0 162.089081 5209.0 162.102661 80356.0 163.110153 19407.0 164.1185 15487.0 169.064499 8266.0 169.10112 22756.0 170.095444 7056.0 171.104492 5160.0 172.087982 5967.0 173.096298 28783.0 174.067215 8541.0 174.091217 18018.0 174.127808 23540.0 175.075302 648650.0 176.118011 32486.0 185.06012 4035.0 185.0961 27004.0 186.067902 8553.0 186.090683 6144.0 187.075287 228259.0 187.096191 10743.0 188.106384 31158.0 189.091873 7249.0 200.106125 15052.0 201.090729 9703.0 202.122787 59724.0 213.09079 21069.0 215.093857 7392.0 230.11734 465252.0 256.133331 46252.0 307.143677 107923.0 322.192261 5927.0 332.175934 22264.0 350.18576 6091886.0 351.891418 6220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116854 PEPMASS=301.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3,4-dihydronaphthalen-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc3c(c2)OCO3)CCc2ccccc21 INCHI=InChI=1S/C18H14O3/c19-18-14(7-6-13-3-1-2-4-15(13)18)9-12-5-8-16-17(10-12)21-11-20-16/h1-5,8-10H,6-7,11H2/b14-9+ INCHIAUX=ZSWFGLVDMKTZIO-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116854 SCANS=14420 50.015751 2305.0 50.099152 2370.0 51.023521 28620.0 51.15588 2315.0 71.029518 16966.0 73.937981 2315.0 79.018044 8809.0 79.414337 2521.0 91.054466 22040.0 92.359482 3733.0 95.049248 5980.0 99.024597 2820.0 109.044823 36781.0 113.03981 18115.0 119.048958 27317.0 121.045387 10260.0 123.02417 689722.0 147.043915 21302.0 149.03981 56150.0 151.039062 3152.0 157.145599 2397.0 160.016724 4271.0 162.031174 5924.0 165.070206 4967.0 172.068283 5593.0 175.039108 29442.0 177.05484 9638.0 179.034363 3700.0 183.060455 27179.0 184.068619 5278.0 185.357208 3005.0 190.025818 18640.0 199.055954 4006.0 200.063049 16474.0 205.05014 27655.0 211.05423 3640.0 215.086609 10297.0 228.057724 18780.0 243.08075 12527.0 259.076294 44312.0 271.074921 4193.0 283.076141 4278.0 301.08667 497282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116855 PEPMASS=313.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(2-fluorophenyl)methyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F INCHI=InChI=1S/C18H17FN2O2/c19-15-7-3-1-5-12(15)10-21-17(18(22)23)9-13-11-20-16-8-4-2-6-14(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23) INCHIAUX=OROPHBKWSINRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116855 SCANS=14421 54.79998 3888.0 63.150478 4047.0 73.650398 3687.0 74.096672 7121.0 83.029381 56121.0 84.959953 24087.0 89.038429 12246.0 91.054329 129606.0 103.054443 41743.0 105.070267 40279.0 108.751129 4653.0 109.044884 6399643.0 115.044937 7526.0 115.054268 216616.0 117.047684 5670.0 117.057312 289147.0 117.069839 194011.0 118.065147 3066767.0 126.07196 29814.0 128.04921 6670.0 130.065125 409146.0 131.073059 55827.0 132.080826 5326894.0 133.044662 8836.0 133.064911 5918.0 138.070251 5676.0 142.065155 297679.0 143.063019 7989.0 143.072968 399042.0 144.045578 71012.0 144.080841 1484201.0 145.06488 22848.0 146.060059 5595207.0 149.023758 8649.0 150.070908 20926.0 154.064682 6126.0 155.060104 20623.0 156.080658 10250.0 158.060394 34676.0 158.083847 106635.0 159.091263 33637.0 160.075439 78888.0 170.059998 562438.0 182.061172 593335.0 188.070557 5091221.0 197.074356 6840.0 224.086258 54574.0 226.101761 33412.0 233.077454 5266.0 235.078873 32849.0 236.087234 156448.0 238.10141 29723.0 240.117691 30705.0 248.901596 7630.0 250.10257 47591.0 251.109589 9578.0 254.095596 32374.0 267.129028 141505.0 267.158234 8533.0 278.097687 8255.0 296.107697 320216.0 313.134186 1842983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116856 PEPMASS=311.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(2-fluorophenyl)methyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F INCHI=InChI=1S/C18H17FN2O2/c19-15-7-3-1-5-12(15)10-21-17(18(22)23)9-13-11-20-16-8-4-2-6-14(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23) INCHIAUX=OROPHBKWSINRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116856 SCANS=14422 53.229439 2594.0 56.63203 2540.0 59.013309 37385.0 67.094971 2988.0 72.00869 1949382.0 80.75367 2793.0 92.050034 4199.0 92.379791 3381.0 93.034332 192075.0 95.030128 16653.0 104.289093 3357.0 107.049896 37715.0 109.036591 5834.0 109.039124 9789.0 109.045624 674408.0 116.050308 779525.0 118.05555 2957.0 118.065338 2811.0 118.966408 11889.0 120.045998 2800.0 130.066177 22805.0 131.940979 3252.0 134.061234 41008.0 142.065811 157487.0 144.045547 5187.0 144.080826 3193.0 146.960709 93538.0 153.035355 17744.0 157.076675 87132.0 157.090576 4363.0 158.941879 2763.0 160.039719 29836.0 161.380234 3449.0 162.055649 57169.0 169.076279 5963.0 174.955765 123318.0 180.046432 5670.0 185.070862 4255.0 186.056198 25699.0 188.071304 7051.0 224.08844 15405.0 242.943314 18826.0 259.019958 2990.0 263.119049 6356.0 263.458557 2891.0 265.115845 3622.0 288.775604 2895.0 291.114746 4733.0 311.120117 2379957.0 319.187164 2842.0 321.684021 2946.0 462.278503 2907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116857 PEPMASS=335.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(2-fluorophenyl)methyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F INCHI=InChI=1S/C18H17FN2O2/c19-15-7-3-1-5-12(15)10-21-17(18(22)23)9-13-11-20-16-8-4-2-6-14(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23) INCHIAUX=OROPHBKWSINRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116857 SCANS=14423 54.24369 2174.0 91.403793 2153.0 98.289337 2453.0 126.077057 2419.0 160.053589 18695.0 170.664368 2512.0 178.063812 13274.0 182.057617 34688.0 187.045013 2424.0 202.476685 2770.0 204.04332 286920.0 210.052902 58115.0 263.131683 3006.0 300.755402 2225.0 335.116638 587331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116858 PEPMASS=357.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(2-fluorophenyl)methyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F INCHI=InChI=1S/C18H17FN2O2/c19-15-7-3-1-5-12(15)10-21-17(18(22)23)9-13-11-20-16-8-4-2-6-14(13)16/h1-8,11,17,20-21H,9-10H2,(H,22,23) INCHIAUX=OROPHBKWSINRQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116858 SCANS=14424 60.54211 2271.0 62.147812 2140.0 62.31422 2278.0 72.008842 19779.0 82.403587 2285.0 104.293327 2444.0 109.045677 4149.0 116.05024 3792.0 208.448334 6837.0 224.86058 5226.0 303.252075 2969.0 311.121094 26872.0 379.067505 2961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116859 PEPMASS=285.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-[(2-fluorophenyl)methoxy]-4-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OCc3ccccc3F)ccc12 INCHI=InChI=1S/C17H13FO3/c1-11-8-17(19)21-16-9-13(6-7-14(11)16)20-10-12-4-2-3-5-15(12)18/h2-9H,10H2,1H3 INCHIAUX=UAOGUGZBMPTXGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116859 SCANS=14425 56.404461 3190.0 57.013988 19387.0 59.029469 3240.0 63.023209 7055.0 70.655922 3813.0 75.331047 3725.0 79.054123 4164.0 80.947922 8116.0 83.029297 221321.0 89.038307 25655.0 91.054367 6498.0 92.391769 4072.0 104.300079 4107.0 107.028664 4891.0 108.036957 3725.0 108.75148 5208.0 109.044693 12228562.0 109.339317 6440.0 117.070236 4179.0 133.044769 5909.0 148.051636 319701.0 150.070969 87026.0 161.05954 20878.0 162.810455 4173.0 176.046448 321065.0 183.060806 5036.0 189.05452 27155.0 196.068069 35750.0 197.075226 5848.0 211.092102 34832.0 229.102859 5654.0 239.085373 6120.0 240.230835 4951.0 257.096436 82438.0 285.091431 5487376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116860 PEPMASS=307.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-[(2-fluorophenyl)methoxy]-4-methylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OCc3ccccc3F)ccc12 INCHI=InChI=1S/C17H13FO3/c1-11-8-17(19)21-16-9-13(6-7-14(11)16)20-10-12-4-2-3-5-15(12)18/h2-9H,10H2,1H3 INCHIAUX=UAOGUGZBMPTXGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116860 SCANS=14426 56.5755 2011.0 66.410797 2376.0 72.809563 2233.0 82.407654 2343.0 90.976387 2170.0 91.054367 9870.0 92.387573 2524.0 104.296967 2935.0 118.666359 2662.0 136.224701 3191.0 153.669571 2257.0 157.989304 2546.0 202.414658 2332.0 209.590378 8428.0 307.07312 124125.0 307.112823 4597.0 307.186157 4122.0 307.224854 8829.0 325.08313 4243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116861 PEPMASS=283.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-[(2-fluorophenyl)methoxy]-4-methylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OCc3ccccc3F)ccc12 INCHI=InChI=1S/C17H13FO3/c1-11-8-17(19)21-16-9-13(6-7-14(11)16)20-10-12-4-2-3-5-15(12)18/h2-9H,10H2,1H3 INCHIAUX=UAOGUGZBMPTXGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116861 SCANS=14427 62.93565 2159.0 65.307129 2355.0 68.995354 2571.0 72.664902 1993.0 77.217407 2396.0 82.41082 2169.0 92.392227 3835.0 104.303482 3261.0 112.341766 2475.0 178.016647 2419.0 187.040192 9311.0 207.081039 3780.0 209.925552 2226.0 216.989334 10221.0 219.080811 4879.0 221.061234 12632.0 235.076279 10864.0 248.048004 46358.0 254.986526 21387.0 261.05722 3550.0 262.062256 8883.0 263.071106 119320.0 282.981018 116196.0 283.077362 152135.0 283.193024 2770.0 298.49762 2240.0 417.511475 2667.0 431.471436 2464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116862 PEPMASS=422.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dimethoxy-4-(morpholin-4-ylthioxomethyl)phenyl 2-chlorobenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccccc1Cl INCHI=InChI=1S/C20H20ClNO5S/c1-24-16-11-13(19(28)22-7-9-26-10-8-22)12-17(25-2)18(16)27-20(23)14-5-3-4-6-15(14)21/h3-6,11-12H,7-10H2,1-2H3 INCHIAUX=SVHQWHSBTPUXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116862 SCANS=14428 50.01577 14607.0 51.02346 57647.0 55.018299 5420.0 55.34108 2679.0 56.07378 2533.0 75.02346 19378.0 75.329018 3120.0 79.018112 9618.0 86.006172 86254.0 86.999817 88500.0 93.034073 3842.0 94.041397 3974.0 98.197403 2631.0 104.279167 3701.0 104.711273 3091.0 110.999733 7056.0 111.043968 6346.0 114.994598 3476.0 120.615677 3373.0 129.010147 13541.0 130.03215 47933.0 136.194885 3917.0 137.00589 6685.0 138.994629 2580701.0 150.013626 4180.0 154.971588 32580.0 157.005005 22242.0 164.424561 3145.0 209.005661 6155.0 217.557861 3103.0 242.93309 2690.0 335.013733 84029.0 422.082092 986451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116863 PEPMASS=444.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dimethoxy-4-(morpholin-4-ylthioxomethyl)phenyl 2-chlorobenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccccc1Cl INCHI=InChI=1S/C20H20ClNO5S/c1-24-16-11-13(19(28)22-7-9-26-10-8-22)12-17(25-2)18(16)27-20(23)14-5-3-4-6-15(14)21/h3-6,11-12H,7-10H2,1-2H3 INCHIAUX=SVHQWHSBTPUXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116863 SCANS=14429 65.571671 2295.0 70.52359 2920.0 71.940552 11049.0 72.937492 15726.0 73.028801 3091.0 84.959969 2685.0 90.947884 4003.0 130.546539 2198.0 182.838501 10990.0 337.402344 3210.0 411.867859 4438.0 412.363739 24385.0 420.873779 3884.0 421.368805 6177.0 423.368683 3387.0 423.872711 14134.0 444.064117 951283.0 537.852356 3423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116864 PEPMASS=426.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-{[(1E)-2-(3-methoxyphenyl)-1-azaprop-1-enyl]amino}(4H-1,2,4-triazol-3-ylt hio))-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(C)=NNc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)c1 INCHI=InChI=1S/C20H19N5O4S/c1-12(13-4-3-5-15(8-13)27-2)22-23-19-21-20(25-24-19)30-10-16(26)14-6-7-17-18(9-14)29-11-28-17/h3-9H,10-11H2,1-2H3,(H2,21,23,24,25)/b22-12+ INCHIAUX=SOMGSGOZQKRXPR-WSDLNYQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116864 SCANS=14430 50.015751 35665.0 51.02346 24482.0 52.110828 16286.0 52.940639 15515.0 53.002708 33475.0 53.039101 71066.0 55.018429 90966.0 55.02956 33016.0 55.235649 17250.0 57.975121 280084.0 59.990742 41979.0 63.023491 69097.0 65.03904 513686.0 66.047043 24339.0 66.751869 20567.0 67.018211 29694.0 67.029541 33056.0 68.026047 102856.0 68.997528 287478.0 70.040421 37225.0 71.013229 21285.0 71.621147 15893.0 71.990868 25795.0 74.58429 15738.0 77.038971 74260.0 78.046577 20147.0 79.018333 35422.0 79.054611 439675.0 81.033913 79831.0 81.070229 95496.0 84.985771 12928735.0 85.050957 29301.0 87.985413 577272.0 87.991577 29592.0 89.038742 764031.0 90.033913 26218.0 91.05439 423069.0 92.025887 324803.0 92.049477 74888.0 92.388512 19458.0 93.033813 39875.0 94.041512 731143.0 95.013039 254575.0 95.049347 306276.0 99.001411 104626.0 102.000618 35955.0 103.054512 41063.0 104.049652 73866.0 105.033363 66223.0 105.044777 38834.0 105.057549 98305.0 105.070122 68580.0 107.049141 228095.0 107.072937 208544.0 109.028648 19538.0 109.064827 2304039.0 111.044312 63614.0 111.996834 24094.0 117.011963 20723.0 117.023773 24032.0 117.033546 326328.0 117.043137 30350.0 117.048958 17588.0 117.057251 192359.0 118.028267 121131.0 118.04174 161111.0 118.065041 141612.0 119.0494 410280.0 119.060059 66138.0 120.045013 125665.0 120.068268 101316.0 120.08078 231995.0 121.010834 353291.0 121.028183 201724.0 121.064751 110693.0 122.036346 468341.0 122.059624 17490.0 122.072189 38867.0 123.044144 93337.0 125.023567 78135.0 125.059723 735040.0 126.996017 87250.0 129.022949 816489.0 130.064972 67593.0 131.060654 22090.0 132.044464 225982.0 132.068085 163337.0 133.028687 187322.0 133.0401 29769.0 133.052353 577224.0 133.06485 898353.0 134.035904 17885.0 134.060043 462240.0 135.044113 2353496.0 135.054977 154957.0 135.066681 268486.0 136.07576 353139.0 137.005493 95025.0 139.03923 40439.0 144.033401 35747.0 145.039642 334142.0 145.051529 24477.0 146.006195 24765.0 146.036285 29956.0 146.047913 31180.0 146.05986 313085.0 147.044083 3141095.0 147.054886 229057.0 147.065857 741490.0 148.02803 34044.0 148.039444 1399639.0 148.063065 483983.0 148.075531 3559396.0 149.006638 632505.0 149.023331 10136259.0 149.083344 217570.0 150.091339 17247514.0 151.062546 412650.0 153.000961 61379.0 156.010178 17661.0 157.017548 100371.0 158.047821 30913.0 158.059601 187680.0 160.039581 38398.0 160.063095 68360.0 160.076355 39805.0 161.018051 23538.0 161.047119 90191.0 161.070831 463318.0 162.031296 67884.0 162.078323 24214.0 163.038452 932407.0 163.086258 602281.0 164.046722 1890550.0 165.000687 162370.0 165.05455 909807.0 167.016739 131664.0 172.062744 247078.0 173.057526 22163.0 173.071198 387502.0 175.050217 2542868.0 175.086502 78795.0 176.034195 18740.0 177.001328 21566.0 178.008301 72574.0 179.015823 346612.0 186.066132 31478.0 187.073059 29381.0 188.082047 320720.0 189.011658 77472.0 189.089371 69491.0 190.032013 30234.0 190.096634 40506.0 191.081573 36225.0 191.932877 23411.0 195.009979 35683.0 197.026886 76547.0 200.06723 160134.0 202.096527 19821.0 204.035202 65019.0 205.108246 153672.0 207.01062 131972.0 213.077301 34516.0 214.030289 86086.0 214.084869 91040.0 215.093491 338883.0 216.06395 24753.0 217.0457 29229.0 217.071548 36229.0 222.02182 39226.0 230.103271 326539.0 231.030853 20226.0 231.047958 29039.0 231.111938 41713.0 235.064606 25099.0 239.047562 176568.0 244.041046 38111.0 245.048431 238466.0 246.056702 288872.0 249.032669 197584.0 250.051514 24254.0 259.064758 487429.0 262.0755 165466.0 278.046387 360249.0 279.05426 134627.0 287.059418 227598.0 304.08606 500130.0 394.070282 28633.0 409.096191 578866.0 426.122589 22844806.0 431.57373 18459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116865 PEPMASS=424.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-{[(1E)-2-(3-methoxyphenyl)-1-azaprop-1-enyl]amino}(4H-1,2,4-triazol-3-ylt hio))-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(C)=NNc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)c1 INCHI=InChI=1S/C20H19N5O4S/c1-12(13-4-3-5-15(8-13)27-2)22-23-19-21-20(25-24-19)30-10-16(26)14-6-7-17-18(9-14)29-11-28-17/h3-9H,10-11H2,1-2H3,(H2,21,23,24,25)/b22-12+ INCHIAUX=SOMGSGOZQKRXPR-WSDLNYQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116865 SCANS=14431 57.9753 318428.0 60.559219 2339.0 66.009651 11954.0 73.98143 2533.0 82.430687 3570.0 84.99086 2968.0 112.99279 65117.0 113.00106 3960.0 118.69696 3183.0 131.424408 2576.0 156.870667 2493.0 195.011444 2843.0 210.212845 3403.0 213.065826 3022.0 261.069305 41600.0 276.032867 15391.0 424.107727 9715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116866 PEPMASS=448.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-{[(1E)-2-(3-methoxyphenyl)-1-azaprop-1-enyl]amino}(4H-1,2,4-triazol-3-ylt hio))-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(C)=NNc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)c1 INCHI=InChI=1S/C20H19N5O4S/c1-12(13-4-3-5-15(8-13)27-2)22-23-19-21-20(25-24-19)30-10-16(26)14-6-7-17-18(9-14)29-11-28-17/h3-9H,10-11H2,1-2H3,(H2,21,23,24,25)/b22-12+ INCHIAUX=SOMGSGOZQKRXPR-WSDLNYQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116866 SCANS=14432 60.549191 3632.0 62.40374 2960.0 64.016258 3826.0 67.723503 3480.0 82.416748 4144.0 92.395279 6112.0 103.211609 2915.0 104.15583 3152.0 104.302162 3058.0 105.059258 3407.0 106.025101 5058.0 119.032913 6062.0 121.566948 3342.0 127.940353 3264.0 136.988632 12293.0 140.229126 2849.0 141.147659 3181.0 143.010071 19390.0 150.091187 6827.0 151.004868 106611.0 156.04184 12330.0 164.047165 4842.0 172.072922 41486.0 186.010773 6389.0 186.02858 117146.0 186.047302 3844.0 218.018494 357993.0 236.028885 5652.0 244.003677 387951.0 259.043823 6552.0 262.585358 3317.0 267.047546 14246.0 272.033478 22319.0 300.028412 1451836.0 444.109589 3804.0 448.104614 6035474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116867 PEPMASS=470.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-{[(1E)-2-(3-methoxyphenyl)-1-azaprop-1-enyl]amino}(4H-1,2,4-triazol-3-ylt hio))-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)ethan-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(C)=NNc2nc(SCC(=O)c3ccc4c(c3)OCO4)n[nH]2)c1 INCHI=InChI=1S/C20H19N5O4S/c1-12(13-4-3-5-15(8-13)27-2)22-23-19-21-20(25-24-19)30-10-16(26)14-6-7-17-18(9-14)29-11-28-17/h3-9H,10-11H2,1-2H3,(H2,21,23,24,25)/b22-12+ INCHIAUX=SOMGSGOZQKRXPR-WSDLNYQXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116867 SCANS=14433 57.975231 62980.0 61.988178 2807.0 87.586639 2609.0 104.321007 2467.0 112.993149 4294.0 118.689583 2927.0 141.842957 2450.0 197.329407 2560.0 261.07135 3513.0 276.033661 4096.0 312.420685 2722.0 424.10965 15069.0 457.911194 2843.0 467.032593 2705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116868 PEPMASS=291.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=H-PHE-BETANA CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1 INCHIAUX=QUOLUWPVABJBKU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116868 SCANS=14434 51.023602 3948.0 52.939701 3323.0 53.084621 3049.0 56.862221 3557.0 57.160881 2817.0 68.789108 3179.0 77.039017 16514.0 79.054428 13507.0 80.049858 4692.0 91.054153 124623.0 92.365967 4610.0 93.069847 349050.0 94.064774 4391.0 95.049171 8387.0 102.046097 6457.0 103.054062 1065208.0 105.069817 14409.0 115.054108 5937.0 118.064957 29350.0 119.072937 16702.0 119.733513 4259.0 119.742363 14027.0 120.080612 13183500.0 120.420486 15370.0 142.065186 23158.0 144.080429 198387.0 154.06604 4357.0 183.067703 5336.0 244.337936 3268.0 291.148346 289714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116869 PEPMASS=313.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=H-PHE-BETANA CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1 INCHIAUX=QUOLUWPVABJBKU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116869 SCANS=14435 58.698181 2781.0 63.808369 2842.0 67.220833 2279.0 75.742363 2449.0 83.612549 2443.0 84.959846 10962.0 91.054283 46065.0 118.638367 2870.0 118.647522 2535.0 122.036293 3611.0 122.201508 2627.0 124.109306 2655.0 133.479584 2809.0 141.054474 12640.0 146.071136 3963.0 147.077728 12990.0 148.082153 5896.0 149.022964 10755.0 149.070969 18530.0 150.073975 11934.0 151.038788 129809.0 152.042175 108724.0 155.07019 20045.0 156.073441 18134.0 165.05455 23238.0 166.057877 26505.0 174.066208 6444.0 175.069244 12531.0 181.841614 3224.0 192.910751 3652.0 207.50325 15294.0 254.091904 31434.0 255.09491 156583.0 269.114166 3944.0 270.118744 5555.0 291.348389 2894.0 297.106445 12571.0 298.113556 23818.0 303.209686 6101.0 313.13089 2955427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116870 PEPMASS=325.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=H-PHE-BETANA CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1 INCHIAUX=QUOLUWPVABJBKU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116870 SCANS=14436 54.041191 2157.0 59.67746 2328.0 73.953087 1967.0 109.029823 7912.0 110.032806 3069.0 173.052765 2327.0 185.394974 2562.0 210.256119 3550.0 210.274948 3684.0 212.879913 2535.0 250.154053 3022.0 304.986847 2630.0 309.110626 3622.0 325.138611 49467.0 407.921051 2601.0 452.83078 2200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116871 PEPMASS=289.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=H-PHE-BETANA CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C19H18N2O/c20-18(12-14-6-2-1-3-7-14)19(22)21-17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18H,12,20H2,(H,21,22)/t18-/m0/s1 INCHIAUX=QUOLUWPVABJBKU-SFHVURJKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116871 SCANS=14437 55.185959 2066.0 60.535679 1890.0 65.702927 2174.0 80.126961 2168.0 81.839691 2188.0 82.398621 3059.0 104.282967 3439.0 104.505219 2139.0 137.997253 2528.0 142.066147 108704.0 157.97377 2611.0 174.955841 2415.0 197.072235 16002.0 204.989334 2250.0 216.801834 2135.0 272.109131 21426.0 272.137146 2187.0 289.134827 78779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116872 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methoxy-4-(2-oxo-2-piperidylethoxy)benzaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OCC(=O)N1CCCCC1 INCHI=InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3 INCHIAUX=QERYIRKWVQKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116872 SCANS=14438 55.054539 3626.0 55.931801 3040.0 55.934811 6670.0 56.046669 5533.0 56.047379 3087.0 56.049938 256830.0 57.057758 478497.0 57.07037 6518.0 58.041729 40975.0 60.044819 359383.0 63.004509 3977.0 67.054588 41610.0 68.049858 20141.0 68.062431 33700.0 69.057793 20211.0 69.070251 155344.0 69.757408 3298.0 70.065468 2354385.0 71.049332 4442.0 71.073463 24788.0 72.044533 6719.0 73.052483 41099.0 73.966553 6068.0 79.054497 27186.0 81.069977 25939.0 82.065552 5972.0 83.073219 18566.0 84.044601 24901.0 84.080971 1852405.0 85.052368 265266.0 85.088768 244405.0 86.060173 75237.0 86.073036 6257.0 86.096581 743683.0 91.054192 32048.0 92.395119 3400.0 94.041183 25176.0 94.065323 3367.0 95.049294 5469.0 96.081093 6697.0 96.464058 3141.0 98.06002 110840.0 98.096413 653831.0 99.067833 467067.0 105.033524 33266.0 107.049141 19293.0 109.06469 102112.0 112.075607 1882945.0 122.03611 26752.0 126.09124 2147728.0 127.098999 247416.0 133.028229 96329.0 135.044098 4825.0 137.059555 290468.0 149.023422 14050.0 150.030884 82722.0 151.039062 6925.0 152.046616 4346.0 153.053925 32607.0 159.088074 4189.0 165.054367 280962.0 166.529831 5812.0 180.528259 4592.0 183.912613 5544.0 193.04924 132180.0 197.08342 3992.0 204.603333 3696.0 209.9944 3662.0 210.013885 6016.0 213.922714 14913.0 218.11792 4103.0 249.573242 6591.0 250.071838 6496.0 250.143753 22952.0 257.084808 18716.0 257.587311 4557.0 259.555267 3363.0 266.089233 17457.0 266.592621 13092.0 278.138092 4820870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116873 PEPMASS=300.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methoxy-4-(2-oxo-2-piperidylethoxy)benzaldehyde CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OCC(=O)N1CCCCC1 INCHI=InChI=1S/C15H19NO4/c1-19-14-9-12(10-17)5-6-13(14)20-11-15(18)16-7-3-2-4-8-16/h5-6,9-10H,2-4,7-8,11H2,1H3 INCHIAUX=QERYIRKWVQKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116873 SCANS=14439 60.37949 2905.0 82.40715 3160.0 84.080963 7171.0 84.959579 3637.0 104.293121 3056.0 106.062683 54883.0 114.766144 3590.0 118.665298 3408.0 159.042252 3909.0 197.890152 3917.0 201.242706 2917.0 205.674194 3084.0 215.031342 15674.0 225.864044 2985.0 232.693848 3704.0 271.121948 3311.0 272.125214 4010.0 285.096375 6745.0 300.120026 7795275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116874 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Hyoscyamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3 INCHIAUX=RKUNBYITZUJHSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116874 SCANS=14440 50.01556 8540.0 53.03907 10225.0 56.049919 38143.0 57.05772 60426.0 58.06562 50747.0 63.099781 4333.0 65.03904 48550.0 67.054619 688000.0 68.049843 88106.0 69.070107 6135.0 70.065514 190533.0 77.038818 25589.0 79.054543 93738.0 80.049728 6294.0 81.0336 20431.0 81.057419 7980.0 81.070107 23630.0 82.065353 371116.0 83.073151 175590.0 87.079689 4212.0 91.054367 1236740.0 93.069992 5946328.0 94.065208 25586.0 95.049187 95371.0 95.073227 91681.0 95.085533 392194.0 96.08078 268027.0 97.088409 23030.0 98.096497 111518.0 103.054207 190218.0 105.045067 27800.0 105.069679 4399.0 106.268593 4322.0 107.085571 22733.0 108.08046 6857.0 109.088539 48291.0 111.080811 5284.0 121.064743 343873.0 122.096367 41953.0 123.751823 4422.0 124.112053 9342839.0 124.473137 5100.0 125.110161 6951.0 125.119873 141237.0 140.106766 69766.0 142.122528 302321.0 157.110367 42530.0 188.145309 4072.0 208.890015 4407.0 214.159424 35406.0 242.152466 4844.0 260.164276 90254.0 265.290985 5330.0 272.162994 7158.0 288.893585 7957.0 290.17453 11091419.0 291.465027 7724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116875 PEPMASS=339.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetylamino)methyl]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cccc(CN=C(O)CN2CCc3ccccc3C2)c1 INCHI=InChI=1S/C20H22N2O3/c1-25-20(24)17-8-4-5-15(11-17)12-21-19(23)14-22-10-9-16-6-2-3-7-18(16)13-22/h2-8,11H,9-10,12-14H2,1H3,(H,21,23) INCHIAUX=GVJLOTRZPUPBJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116875 SCANS=14441 60.589642 3848.0 77.038567 5091.0 79.054451 9143.0 82.398201 4364.0 82.403442 4443.0 91.054169 308043.0 92.379349 7122.0 103.053871 23876.0 105.069672 320934.0 115.053917 108674.0 117.06958 970424.0 118.064507 27442.0 118.077667 34753.0 119.048889 267575.0 119.085274 869223.0 128.06131 6107.0 129.069473 194849.0 130.064667 117737.0 131.072662 708906.0 132.080551 36017.0 134.096466 6968.0 144.080521 501625.0 145.088577 27915.0 145.641586 10305.0 146.096054 17406174.0 146.552521 9666.0 149.05928 499006.0 178.0858 36904.0 189.101761 22864.0 190.085342 7598.0 221.090317 37207.0 234.8759 4871.0 279.15097 4738.0 307.14444 47600.0 316.034424 6124.0 337.156708 4800.0 339.16922 5743237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116876 PEPMASS=361.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetylamino)methyl]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cccc(CN=C(O)CN2CCc3ccccc3C2)c1 INCHI=InChI=1S/C20H22N2O3/c1-25-20(24)17-8-4-5-15(11-17)12-21-19(23)14-22-10-9-16-6-2-3-7-18(16)13-22/h2-8,11H,9-10,12-14H2,1H3,(H,21,23) INCHIAUX=GVJLOTRZPUPBJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116876 SCANS=14442 75.105476 2677.0 133.716934 3011.0 157.970795 2991.0 174.720749 2330.0 292.139374 2620.0 361.151031 1815313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116877 PEPMASS=277.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydromethysticin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1 INCHI=InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1 INCHIAUX=RSIWXFIBHXYNFM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116877 SCANS=14443 51.023529 12840.0 53.03904 25067.0 53.632801 3289.0 55.018211 4686.0 59.04953 13110.0 61.029049 5299.0 65.038872 5031.0 67.054573 37788.0 77.038483 30012.0 79.054459 189945.0 81.03363 7009.0 81.070053 20581.0 82.405083 3702.0 83.049042 4420.0 85.064888 19341.0 88.164993 3384.0 91.054581 5836.0 94.041481 41967.0 95.049088 57059.0 96.056801 16698.0 99.04425 4580.0 103.054123 881875.0 105.033363 139910.0 105.045158 4080.0 107.04924 6298.0 109.064743 201054.0 111.04409 39612.0 111.080223 13333.0 115.054024 30011.0 118.669083 2984.0 123.043983 17674.0 128.062134 13701.0 131.049103 1868538.0 135.043915 4727996.0 137.059494 75458.0 141.056625 6935.0 141.069687 130807.0 143.049057 62435.0 143.085007 22473.0 145.06424 13423.0 149.023132 17673.0 149.059738 7429.0 155.070221 46553.0 157.065811 4102.0 159.04364 41714.0 159.080261 3898.0 161.059555 1881549.0 165.080963 3068.0 169.064713 137871.0 171.080048 15218.0 172.052078 4733.0 173.059586 42056.0 173.096222 5531.0 175.038757 3475.0 177.054459 5410.0 183.079636 5424.0 185.059448 61033.0 187.039307 7679.0 187.075974 6331.0 188.046875 14208.0 189.054581 7664.0 197.059387 25179.0 199.075089 123456.0 200.083054 4124.0 201.054474 19153.0 201.090866 19235.0 203.070282 53765.0 212.460541 3820.0 215.069992 29189.0 216.077621 4320.0 217.049362 52478.0 217.085724 22305.0 227.069778 179804.0 229.085251 13830.0 231.101105 103109.0 241.08577 12077.0 245.080063 158683.0 259.0961 112068.0 277.106598 416238.0 277.137939 20499.0 287.64563 3339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116878 PEPMASS=299.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydromethysticin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1 INCHI=InChI=1S/C15H16O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h3,5-6,8,11H,2,4,7,9H2,1H3/t11-/m0/s1 INCHIAUX=RSIWXFIBHXYNFM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116878 SCANS=14444 61.852989 2204.0 79.555557 2221.0 80.428864 2266.0 80.654732 2254.0 82.217979 2318.0 92.383537 3005.0 102.74749 2530.0 103.35778 2817.0 104.293083 2689.0 120.829178 2257.0 193.532211 2531.0 299.088531 2041999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116879 PEPMASS=341.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2c(C)ccc(F)c12 INCHI=InChI=1S/C20H21FN2O2/c1-12-8-9-16(21)18-14(13(2)23-19(12)18)10-11-22-20(24)15-6-4-5-7-17(15)25-3/h4-9,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=CGPYXDJNJSGPLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116879 SCANS=14445 50.678391 2731.0 51.02319 3138.0 51.58152 2424.0 53.03904 60321.0 59.558731 3299.0 72.185341 3255.0 74.233727 2712.0 77.038918 5647.0 79.054443 55688.0 81.033791 3994.0 81.070007 5652.0 84.081001 3571.0 92.025726 19113.0 92.371887 3704.0 95.048843 20814.0 104.282219 2858.0 105.033333 11088.0 105.044487 5745.0 107.04921 12034.0 110.557266 2697.0 111.490883 2972.0 116.106796 6285.0 123.023781 4031.0 123.116951 3506.0 134.059906 6383.0 135.0439 1939188.0 138.031097 3425.0 149.063477 6739.0 149.07608 4248.0 152.070648 28785.0 152.974701 3206.0 162.070587 5555.0 168.076309 17740.0 170.096558 14173.0 174.071548 15950.0 174.090683 10433.0 175.078934 263502.0 178.085373 32292.0 189.093063 3648.0 190.102341 1255544.0 191.098343 2848.0 209.173431 5909.0 288.673889 2733.0 341.16507 230498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116880 PEPMASS=363.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2c(C)ccc(F)c12 INCHI=InChI=1S/C20H21FN2O2/c1-12-8-9-16(21)18-14(13(2)23-19(12)18)10-11-22-20(24)15-6-4-5-7-17(15)25-3/h4-9,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=CGPYXDJNJSGPLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116880 SCANS=14446 51.023369 15782.0 53.038738 19843.0 55.018108 8106.0 55.05455 4571.0 56.610901 3593.0 65.038933 54366.0 66.04306 4185.0 66.04673 100511.0 67.018059 6847.0 67.054237 7653.0 68.025574 6143.0 68.997429 68552.0 69.033813 45820.0 70.624763 4025.0 75.043999 18082.0 77.038788 41269.0 78.046013 3840.0 79.017769 38480.0 79.054459 473181.0 80.025711 7373.0 80.05732 16836.0 81.033813 36853.0 81.070007 94724.0 82.036926 3277.0 82.041473 42439.0 83.048988 26301.0 85.028053 15931.0 90.976646 31342.0 91.054077 45087.0 92.025528 25512.0 92.376083 4570.0 93.033157 6403.0 94.041321 252414.0 95.012543 12672.0 95.049553 63001.0 97.027809 18301.0 98.036308 97243.0 99.043404 8486.0 105.033447 49202.0 105.044144 20371.0 107.012337 22333.0 107.048882 55261.0 109.028313 193195.0 109.064636 279223.0 110.036247 6520.0 111.007553 80900.0 113.059509 7600.0 118.065109 6523.0 121.028221 56165.0 122.036041 374599.0 123.039398 7267.0 126.031036 275747.0 127.034317 7331.0 135.044113 9278.0 137.023026 26406.0 137.058929 31201.0 138.030075 4781.0 140.047073 4615.0 141.054184 84922.0 150.031189 4751.0 154.025513 28581.0 155.070068 372013.0 156.073334 6808.0 157.075317 6051.0 158.963364 20796.0 164.506851 21195.0 165.054413 18923490.0 165.604584 17611.0 166.057632 667559.0 167.059387 570439.0 178.085907 6124.0 209.078506 4664.0 210.083511 7774.0 210.10759 4782.0 226.145187 5135.0 226.952042 18696.0 363.147736 2963574.0 640.978394 4685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116881 PEPMASS=339.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2c(C)ccc(F)c12 INCHI=InChI=1S/C20H21FN2O2/c1-12-8-9-16(21)18-14(13(2)23-19(12)18)10-11-22-20(24)15-6-4-5-7-17(15)25-3/h4-9,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=CGPYXDJNJSGPLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116881 SCANS=14447 50.425999 2205.0 51.136539 2174.0 77.525612 2289.0 82.409126 2457.0 118.666519 2273.0 123.83075 2551.0 124.006599 2562.0 150.056046 14902.0 162.071915 3497.0 172.040344 25361.0 204.98613 2392.0 208.847168 5585.0 254.987839 3010.0 339.151703 227677.0 342.821899 2266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116882 PEPMASS=330.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-[(3,5-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)c2cc(OC)cc(OC)c2)c1 INCHI=InChI=1S/C18H19NO5/c1-4-24-18(21)12-6-5-7-14(8-12)19-17(20)13-9-15(22-2)11-16(10-13)23-3/h5-11H,4H2,1-3H3,(H,19,20) INCHIAUX=IEVUSLIMAMJBDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116882 SCANS=14448 51.023361 5484.0 53.039139 9710.0 55.018311 15132.0 55.054829 5543.0 56.049969 4835.0 57.033871 64068.0 65.03891 88671.0 66.046768 17348.0 68.025963 61651.0 68.997566 7703.0 69.033684 15520.0 77.038689 33108.0 78.046371 3931.0 79.017952 59346.0 79.054398 184667.0 81.033524 37346.0 81.070053 38760.0 82.040558 4188.0 82.406998 5077.0 82.488983 4088.0 83.012787 4852.0 83.049217 15433.0 90.033722 8254.0 91.054314 6864.0 92.025673 77398.0 92.049492 59463.0 92.981857 4105.0 93.033348 32470.0 94.041313 131748.0 95.049171 122980.0 96.02063 7068.0 96.056992 15070.0 97.02829 5362.0 97.109863 3869.0 98.036278 5757.0 103.017761 6910.0 103.827728 3756.0 104.297173 4304.0 105.033417 20402.0 105.044601 18587.0 105.069931 7091.0 107.012581 51014.0 107.049004 59938.0 108.044357 6425.0 108.056763 66770.0 109.028519 5735.0 109.064659 265647.0 111.043831 34178.0 118.028458 4658.0 120.044296 203618.0 121.028297 206291.0 121.038582 7371.0 122.036072 1406649.0 123.044228 6473.0 124.05172 1084179.0 125.059464 353953.0 130.06517 4106.0 132.031158 4311.0 132.044434 16661.0 133.075806 15986.0 135.043869 26484.0 135.055161 95639.0 136.039139 254305.0 137.059494 174019.0 138.06781 7997.0 139.075165 875432.0 140.026566 5777.0 141.070023 7914.0 145.064514 22257.0 146.023209 66929.0 148.075439 6881.0 151.075302 6787.0 152.062057 4717.0 153.069687 4113.0 154.064667 20991.0 155.070023 3663824.0 157.074554 7136.0 158.059402 6506.0 164.034058 160133.0 164.048752 7766.0 164.069962 23093.0 165.054367 7558750.0 166.06572 4634.0 167.072006 17734.0 167.105942 17730.0 168.080597 71439.0 169.064682 30255.0 170.059631 7911.0 172.075348 73587.0 177.065948 5403.0 178.067337 9318.0 178.086029 65278.0 180.080948 5471.0 181.064377 7005.0 182.059662 25387.0 183.067078 22114.0 184.074524 28634.0 185.045456 38549.0 185.08371 8478.0 186.09082 16272.0 192.06575 20296.0 193.084824 18298.0 194.060303 5214.0 195.06723 19503.0 196.075439 236902.0 197.083466 18407.0 198.053955 106459.0 199.062241 160445.0 200.070221 1156696.0 201.090683 5783.0 206.060059 18324.0 208.039871 6296.0 208.075027 5126.0 209.046814 62833.0 209.703781 9985.0 209.724182 6012.0 210.053238 8202.0 210.091278 4266.0 211.063187 7300.0 212.070023 51810.0 213.07785 182804.0 214.085709 48600.0 220.651947 3996.0 223.062561 74158.0 224.070221 84016.0 225.078293 34216.0 226.049774 42884.0 226.085297 24290.0 228.102112 30312.0 238.085373 9894.0 240.065857 39428.0 241.072708 237221.0 242.080475 19274.0 254.077606 4993.0 256.095459 52685.0 258.111328 6543.0 268.059692 22616.0 284.091034 7358426.0 302.10144 762423.0 312.121185 17064.0 329.147552 5522.0 330.132477 1576893.0 344.148407 67747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116883 PEPMASS=352.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-[(3,5-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)c2cc(OC)cc(OC)c2)c1 INCHI=InChI=1S/C18H19NO5/c1-4-24-18(21)12-6-5-7-14(8-12)19-17(20)13-9-15(22-2)11-16(10-13)23-3/h5-11H,4H2,1-3H3,(H,19,20) INCHIAUX=IEVUSLIMAMJBDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116883 SCANS=14449 93.62336 2673.0 116.791351 3312.0 144.032745 2714.0 152.069809 2900.0 239.014481 3281.0 324.08316 2715.0 337.090881 3359.0 352.114838 2761864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116884 PEPMASS=328.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-[(3,5-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)c2cc(OC)cc(OC)c2)c1 INCHI=InChI=1S/C18H19NO5/c1-4-24-18(21)12-6-5-7-14(8-12)19-17(20)13-9-15(22-2)11-16(10-13)23-3/h5-11H,4H2,1-3H3,(H,19,20) INCHIAUX=IEVUSLIMAMJBDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116884 SCANS=14450 61.98785 4992.0 66.763962 2401.0 67.01857 27722.0 68.997749 5251.0 74.077759 2506.0 79.507896 2474.0 92.050407 9495.0 92.410187 4133.0 95.01384 392043.0 96.993156 35117.0 104.319313 2379.0 110.000931 18399.0 111.008667 14043.0 118.029648 3742.0 123.008774 43937.0 125.024391 3235.0 137.060699 20780.0 138.032227 92873.0 139.003387 10325.0 170.886795 2931.0 190.051422 2923.0 191.946609 3799.0 240.066132 10772.0 241.074829 15323.0 256.098236 24189.0 287.07843 2634.0 297.064789 3480.0 300.087189 11377.0 312.08609 25410.0 313.095886 62470.0 328.119171 825289.0 407.92807 3165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116885 PEPMASS=374.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-[(3,5-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)c2cc(OC)cc(OC)c2)c1 INCHI=InChI=1S/C18H19NO5/c1-4-24-18(21)12-6-5-7-14(8-12)19-17(20)13-9-15(22-2)11-16(10-13)23-3/h5-11H,4H2,1-3H3,(H,19,20) INCHIAUX=IEVUSLIMAMJBDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116885 SCANS=14451 53.37981 2044.0 62.14003 1911.0 64.908684 2292.0 66.764198 2300.0 93.710716 2232.0 95.013939 23403.0 137.061371 3122.0 138.031891 4401.0 157.308655 2359.0 162.039856 3010.0 256.099182 3166.0 313.095428 10647.0 328.119141 86626.0 626.347717 2712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116886 PEPMASS=341.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Yohimbinic acid monohydrate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18?/m0/s1 INCHIAUX=AADVZSXPNRLYLV-IQCVEUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116886 SCANS=14452 50.717941 4449.0 52.93071 10063.0 52.933281 10026.0 55.018398 4684.0 56.049831 72650.0 58.065701 5462.0 67.054413 21136.0 70.065437 34519.0 71.049438 6079.0 72.767197 4398.0 73.945572 4038.0 79.054222 60906.0 80.049797 50355.0 80.179817 4888.0 81.033409 7145.0 81.069946 20219.0 82.065063 27258.0 89.038422 7475.0 91.054176 250897.0 91.582024 5150.0 92.317909 5443.0 93.056862 7591.0 93.069733 69514.0 94.065033 133698.0 95.04879 5992.0 95.072807 9217.0 95.084976 8798.0 96.044037 5679.0 99.043533 9610.0 103.054024 215933.0 105.069481 63672.0 106.064919 138950.0 107.048233 7698.0 107.085533 67638.0 108.080406 26316.0 109.064796 8036.0 115.05407 183177.0 116.048943 9695.0 116.060966 4641.0 117.069641 1301869.0 118.065117 40610.0 119.085503 110672.0 120.080589 30392.0 121.06517 6897.0 122.096558 54933.0 127.054024 9625.0 128.049469 32696.0 128.061874 27124.0 129.058578 6986.0 129.069946 10635.0 130.065002 361069.0 131.048416 11409.0 131.072693 35439.0 131.084366 14795.0 132.080475 116685.0 133.064682 25348.0 134.059845 8453.0 134.096146 569138.0 135.080536 55358.0 135.102631 6141.0 136.076843 7009.0 136.111908 115864.0 137.05925 21862.0 138.090927 29838.0 140.071564 6515.0 142.064911 12409.0 143.072876 584719.0 143.633011 17729.0 144.080536 27965036.0 144.529678 11389.0 145.064575 117329.0 146.059433 29233.0 146.095627 45544.0 148.111145 90012.0 150.08934 5988.0 151.073822 7132.0 152.071213 6221.0 152.106247 68618.0 155.059784 102020.0 156.081207 51680.0 157.087601 60994.0 157.957718 6658.0 158.096115 240214.0 160.07605 9792.0 162.090958 380358.0 163.075226 55846.0 164.105225 8195.0 166.085831 28987.0 167.071182 6697.0 168.079865 64277.0 169.088974 48303.0 170.096832 56047.0 171.103485 8200.0 174.091797 9313.0 178.086761 53459.0 179.032684 8226.0 180.10141 924060.0 181.087296 10539.0 182.096466 47868.0 183.103378 31755.0 184.096634 9343.0 192.100876 66621.0 194.09639 37887.0 194.115051 10697.0 195.104248 11280.0 196.095764 25653.0 198.11203 3424328.0 205.086838 8320.0 206.096695 40918.0 207.104416 19673.0 208.110611 47272.0 209.118652 30830.0 210.111862 661689.0 212.127136 34390.0 218.095276 28371.0 219.103271 22764.0 220.110764 66937.0 221.119614 34481.0 222.129196 36548.0 224.144135 6187.0 230.094711 7154.0 231.102402 8354.0 232.111267 26827.0 233.118866 20024.0 234.127548 30022.0 236.143234 29000.0 246.128006 43502.0 247.133057 7132.0 248.142838 94569.0 250.158295 26055.0 260.14209 53333.0 262.157745 30031.0 264.137054 6865.0 266.118835 7612.0 266.153473 31495.0 276.136719 23503.0 278.151642 20201.0 279.184723 29017.0 280.132416 11960.0 288.136841 19087.0 292.130341 44552.0 294.147614 83489.0 298.141205 7456.0 305.163086 5739.0 306.148254 41322.0 310.144806 15810.0 312.158325 69044.0 323.17392 12637.0 324.159515 52071.0 339.556854 6896.0 341.184937 16040729.0 342.826721 7259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116887 PEPMASS=339.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Yohimbinic acid monohydrate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18?/m0/s1 INCHIAUX=AADVZSXPNRLYLV-IQCVEUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116887 SCANS=14453 60.992741 50113.0 73.96077 3384.0 83.035606 2705.0 83.709129 2845.0 92.385223 3574.0 108.113373 3278.0 109.065514 4817.0 110.097038 3180.0 116.050034 5302.0 118.668587 2964.0 130.065689 7081.0 133.029282 6173.0 142.066055 73360.0 143.061066 5007.0 144.081436 31667.0 155.074036 39701.0 156.068161 5367.0 156.081726 96758.0 157.053116 32112.0 158.097031 6066.0 161.048111 3697.0 168.081879 6049.0 169.07695 259206.0 170.060852 14691.0 171.09166 2942.0 174.055191 6303.0 177.018921 64886.0 178.0867 17392.0 181.076981 3360.0 182.082626 4428.0 182.099045 6206.0 182.269089 3337.0 183.092484 48444.0 184.112198 6129.0 186.055298 12574.0 187.064041 45169.0 194.096268 3797.0 196.097092 4688.0 197.107437 4201.0 207.092529 4519.0 208.112213 4448.0 209.108292 40153.0 210.128677 15072.0 211.123901 116329.0 215.277405 3872.0 221.108734 29029.0 223.124435 31201.0 234.127762 13716.0 235.124222 5747.0 237.140244 38050.0 239.155457 50237.0 247.125031 3490.0 248.145386 5216.0 249.139145 11498.0 252.138916 4185.0 256.627045 3238.0 258.273071 4089.0 261.889587 11893.0 265.133026 3342.0 265.169983 18015.0 267.151367 34749.0 267.183594 4893.0 275.155975 41645.0 277.170959 1368390.0 291.150482 12949.0 293.166107 327944.0 295.181458 611492.0 321.160919 187047.0 321.196198 2944.0 330.96225 3342.0 339.171448 3580271.0 357.182068 4145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116888 PEPMASS=171.097 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Yohimbinic acid monohydrate CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18?/m0/s1 INCHIAUX=AADVZSXPNRLYLV-IQCVEUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116888 SCANS=14454 51.27758 1890.0 55.054642 16141.0 55.934689 5103.0 72.044693 107781.0 72.049271 3434.0 72.937347 4475.0 74.931343 2512.0 78.997292 3828.0 82.396248 3317.0 83.08567 28257.0 84.227097 1872.0 84.95993 2184.0 88.952721 52711.0 89.070999 85921.0 92.949707 4100.0 97.007347 32124.0 106.962997 8106.0 120.023399 12549.0 128.950638 14064.0 129.952682 4700.0 130.00795 9827.0 138.827011 2191.0 140.1539 2380.0 146.960571 9922.0 148.018005 16422.0 148.976761 3307.0 161.003357 2322.0 171.099045 149329.0 171.148987 88467.0 280.739746 2271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116889 PEPMASS=679.35 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Yohimbinic acid monohydrate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18?/m0/s1 INCHIAUX=AADVZSXPNRLYLV-IQCVEUMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116889 SCANS=14455 60.992611 23244.0 69.614532 2910.0 73.95874 4354.0 92.38356 4836.0 104.296013 3790.0 118.661049 3639.0 129.373169 3445.0 130.066833 3923.0 142.065979 4932.0 149.560638 3230.0 155.073715 4519.0 156.081512 5727.0 157.978806 4262.0 169.076813 32627.0 178.08754 3606.0 181.627731 3102.0 183.093674 4482.0 194.595261 2960.0 208.489807 15248.0 209.108765 5508.0 211.124374 18762.0 221.110001 3630.0 239.156433 5530.0 265.17215 3741.0 267.150848 12999.0 275.155701 6817.0 277.171082 535005.0 278.174896 4629.0 293.166077 108158.0 295.18161 269338.0 321.160461 98350.0 339.171509 1654782.0 340.173126 7657.0 361.151672 5536.0 407.159332 82534.0 408.162476 5281.0 475.148376 5322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116890 PEPMASS=312.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14FNO3/c19-13-5-7-14(8-6-13)20-10-9-16(21)15-11-12-3-1-2-4-17(12)23-18(15)22/h1-8,11,20H,9-10H2 INCHIAUX=KZTIVVIFTOXOOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116890 SCANS=14456 51.023499 3338.0 53.039169 5464.0 75.02317 4919.0 77.14035 2505.0 91.761589 2868.0 95.029167 4502.0 96.037048 82107.0 97.044823 121065.0 103.054062 16038.0 104.049454 19347.0 115.054138 12757.0 122.040382 5740.0 123.035347 3970.0 124.05558 4953000.0 143.04924 27973.0 147.043625 21053.0 148.055145 6826.0 154.076111 2830.0 165.08252 3776.0 171.043747 360484.0 173.059265 6467.0 189.054306 654643.0 191.033768 73541.0 201.054382 71361.0 260.533386 3183.0 260.932709 6271.0 288.927246 12706.0 294.092407 34083.0 312.101807 13058.0 317.688965 3413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116891 PEPMASS=334.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14FNO3/c19-13-5-7-14(8-6-13)20-10-9-16(21)15-11-12-3-1-2-4-17(12)23-18(15)22/h1-8,11,20H,9-10H2 INCHIAUX=KZTIVVIFTOXOOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116891 SCANS=14457 58.812248 2337.0 79.193237 2159.0 81.457176 2562.0 92.366051 2801.0 104.274887 2653.0 165.576813 2152.0 170.93045 2607.0 195.527481 2185.0 197.020813 32665.0 198.925278 2513.0 211.03624 346874.0 223.036316 4397.0 252.061554 5109.0 283.516022 2655.0 334.084198 312910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116892 PEPMASS=358.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-{[5-bromo-2-(2-methylpropoxy)phenyl]carbonylamino}acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cc(Br)ccc1OCC(C)C INCHI=InChI=1S/C15H20BrNO4/c1-4-20-14(18)8-17-15(19)12-7-11(16)5-6-13(12)21-9-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,17,19) INCHIAUX=KVSJYTKCRQSQBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116892 SCANS=14458 50.922691 3005.0 53.002762 16323.0 53.03904 14072.0 55.01849 13660.0 55.054741 231449.0 55.057781 7878.0 56.60944 3514.0 57.070381 312896.0 59.049641 3745286.0 63.02343 5393.0 66.734581 3905.0 78.046562 29013.0 79.018143 18202.0 92.371368 3885.0 93.616692 3941.0 94.041321 5001.0 97.028374 7806.0 104.070587 405948.0 104.276413 6217.0 105.06987 3848.0 105.941383 16813.0 106.041206 8574.0 107.195679 3194.0 110.036133 99875.0 115.054237 5782.0 116.933777 7096.0 118.04129 108914.0 118.640419 4107.0 118.949089 5052.0 120.057152 16755.0 129.069519 8455.0 130.077667 63172.0 131.049011 7926.0 132.056931 116660.0 132.928497 14432.0 133.028107 8565.0 133.064743 120303.0 134.036209 801001.0 139.940964 4432.0 142.949051 414141.0 143.049698 5351.0 146.072739 5990.0 147.080643 4129.0 148.088196 287690.0 156.964767 7798.0 157.064926 8298.0 157.936203 67586.0 158.072617 564358.0 161.059616 133418.0 168.965912 6671.0 170.944031 53900.0 175.946732 56031.0 176.083038 147374.0 184.959564 365826.0 188.954208 80451.0 196.959381 97112.0 197.931 5424.0 198.938736 4373955.0 208.95932 14685.0 208.996201 16435.0 210.975342 48572.0 211.968811 7594.0 212.954437 315530.0 216.949738 5358.0 227.00647 136617.0 227.96524 98719.0 230.965103 7321.0 235.716843 4224.0 236.990738 173406.0 253.98201 8569.0 255.001297 3210160.0 255.960052 439983.0 256.005249 5447.0 266.947021 4441.0 283.991333 16152.0 284.027863 37971.0 302.00174 468312.0 311.980835 7152.0 312.022186 214044.0 340.054138 22673.0 358.064301 349271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116893 PEPMASS=380.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-{[5-bromo-2-(2-methylpropoxy)phenyl]carbonylamino}acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cc(Br)ccc1OCC(C)C INCHI=InChI=1S/C15H20BrNO4/c1-4-20-14(18)8-17-15(19)12-7-11(16)5-6-13(12)21-9-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,17,19) INCHIAUX=KVSJYTKCRQSQBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116893 SCANS=14459 50.24332 2660.0 50.818069 2826.0 51.692001 2471.0 51.78656 2238.0 54.670971 2353.0 56.643951 2719.0 63.562111 2521.0 64.676033 2855.0 92.368683 3700.0 104.27449 3039.0 114.704674 2570.0 121.947693 3170.0 152.151657 2385.0 254.301727 2855.0 323.983551 2755.0 380.046387 2696886.0 398.056702 4935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116894 PEPMASS=344.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-butylphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H25NO4/c1-5-6-7-14-8-10-16(11-9-14)21-20(22)15-12-17(23-2)19(25-4)18(13-15)24-3/h8-13H,5-7H2,1-4H3,(H,21,22) INCHIAUX=YAJJMVCTNZUFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116894 SCANS=14460 51.006618 2573.0 53.03912 25195.0 54.67498 3405.0 55.054722 2810.0 65.038872 48244.0 66.046783 3902.0 66.75 3480.0 67.054512 5776.0 69.03405 3902.0 71.049332 3827.0 75.044327 4684.0 79.054466 103958.0 81.033737 39855.0 81.070007 64694.0 82.040977 3978.0 82.408096 4122.0 83.049057 3850.0 91.054283 55937.0 92.049469 284037.0 92.385612 3068.0 93.033417 26704.0 94.041237 22635.0 95.049133 18589.0 96.056999 32964.0 97.028633 3275.0 105.045189 4928.0 106.064987 45321.0 107.048859 14281.0 108.056709 14644.0 109.028183 12292.0 109.064697 101894.0 111.044083 26711.0 111.080597 23031.0 113.022987 18093.0 113.059181 13381.0 121.028389 6338.0 122.035912 60911.0 123.043854 24087.0 124.051773 113447.0 125.059212 17177.0 128.046555 29366.0 131.085007 13663.0 133.075851 5471.0 135.044128 5896.0 137.023148 13544.0 137.058945 25217.0 138.067383 117493.0 139.038788 228139.0 139.075058 187468.0 139.087296 5555.0 141.018188 26569.0 143.069977 5398.0 148.111725 97938.0 151.038895 16483.0 152.046524 222767.0 152.882843 3419.0 153.054657 6045.0 154.062195 1654459.0 156.041595 56049.0 169.085632 457985.0 176.106323 11684.0 184.036606 11958.0 185.080826 11778.0 195.06485 1233162.0 239.507248 4200.0 329.162842 3500.0 344.184662 1614490.0 347.01004 3410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116895 PEPMASS=366.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-butylphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H25NO4/c1-5-6-7-14-8-10-16(11-9-14)21-20(22)15-12-17(23-2)19(25-4)18(13-15)24-3/h8-13H,5-7H2,1-4H3,(H,21,22) INCHIAUX=YAJJMVCTNZUFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116895 SCANS=14461 59.134449 2135.0 82.408707 1987.0 92.387962 3029.0 104.297089 3145.0 126.740837 2745.0 136.224594 2554.0 165.395554 2416.0 366.166718 1318843.0 384.178833 5155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116896 PEPMASS=342.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-butylphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H25NO4/c1-5-6-7-14-8-10-16(11-9-14)21-20(22)15-12-17(23-2)19(25-4)18(13-15)24-3/h8-13H,5-7H2,1-4H3,(H,21,22) INCHIAUX=YAJJMVCTNZUFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116896 SCANS=14462 55.149181 2340.0 60.153111 2115.0 65.0028 18475.0 66.753593 3209.0 67.018303 4906.0 73.96833 2237.0 79.01812 3187.0 81.034401 18955.0 93.03437 10762.0 93.047218 2311.0 95.014137 2404.0 107.012642 3985.0 109.029137 30525.0 115.174072 2395.0 118.677757 2956.0 120.008797 22565.0 120.992981 22565.0 122.001068 4003.0 123.008629 4376.0 125.023819 5438.0 135.032471 20041.0 136.232956 3512.0 137.024185 137947.0 137.995041 2695.0 153.019241 38015.0 155.034729 24633.0 156.359772 2491.0 163.998642 20766.0 187.064087 10079.0 209.085556 4005.0 220.677979 2539.0 224.108475 4241.0 240.102997 4041.0 268.097687 100498.0 281.104919 5414.0 283.12204 5235.0 284.128845 17622.0 294.113617 25761.0 296.093048 53006.0 297.10025 198121.0 298.143311 4250.0 311.116669 46149.0 312.123932 173784.0 326.139893 22581.0 327.146942 56366.0 342.170776 631405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116897 PEPMASS=378.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-butylphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H25NO4/c1-5-6-7-14-8-10-16(11-9-14)21-20(22)15-12-17(23-2)19(25-4)18(13-15)24-3/h8-13H,5-7H2,1-4H3,(H,21,22) INCHIAUX=YAJJMVCTNZUFSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116897 SCANS=14463 82.415543 2382.0 87.98835 2223.0 92.391777 2813.0 209.112686 4791.0 209.131851 2626.0 362.290924 2345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116898 PEPMASS=181.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2,4-dimethoxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(OC)c1 INCHI=InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3 INCHIAUX=VQTDPCRSXHFMOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116898 SCANS=14464 53.039131 20518.0 54.947601 4261.0 55.018318 15871.0 56.965199 20773.0 57.033901 20513.0 57.935349 6700.0 58.278702 2629.0 61.87405 2407.0 65.038963 9624.0 67.05468 6434.0 68.997414 22509.0 70.942123 12391.0 77.034233 2782.0 77.038742 7748.0 79.054527 292519.0 81.033737 3933.0 84.960258 3892.0 85.028572 13504.0 88.952057 3902.0 91.054398 88178.0 92.062263 11390.0 93.070107 23219.0 95.049156 25124.0 95.085709 12158.0 98.975769 3318.0 102.046013 3503.0 103.05423 792639.0 104.06208 4464.0 105.069908 1221622.0 107.049103 197412.0 107.085281 23967.0 109.064583 11719.0 111.43338 3058.0 111.968246 15085.0 115.053741 24310.0 116.972099 27779.0 116.985741 4022.0 117.069817 28385.0 119.049103 11627.0 120.056923 203029.0 120.066719 6587.0 121.06472 99622.0 123.044182 19593.0 123.080582 12634.0 124.051773 50080.0 125.059441 20125.0 130.041901 2938.0 131.049057 73019.0 132.057236 43109.0 133.029251 4978.0 133.064453 47594.0 134.073288 3622.0 135.080399 1987026.0 139.075287 131215.0 139.087418 4638.0 139.964005 3071.0 145.065033 18315.0 147.044174 12814.0 148.051743 109434.0 148.962051 3947.0 151.038773 67219.0 151.075348 57963.0 157.975967 3345.0 161.059601 56529.0 163.075287 1864547.0 166.061935 5127.0 181.085846 2051697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116899 PEPMASS=163.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2,4-dimethoxybenzene CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(OC)c1 INCHI=InChI=1S/C10H12O3/c1-7(11)9-5-4-8(12-2)6-10(9)13-3/h4-6H,1-3H3 INCHIAUX=VQTDPCRSXHFMOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116899 SCANS=14465 51.02346 5129.0 53.039139 50657.0 53.179039 2528.0 55.018471 12211.0 57.033958 15529.0 65.039284 3761.0 66.057678 3039.0 67.054878 3082.0 68.02607 2871.0 68.997437 20631.0 77.038933 5329.0 79.054543 331947.0 81.033707 5480.0 85.028831 9208.0 91.054367 85728.0 92.025757 12789.0 92.062202 16086.0 92.384529 2719.0 93.070137 5011.0 95.049408 35263.0 95.08593 11485.0 102.046257 3735.0 103.05426 727263.0 104.061813 5257.0 105.069931 883474.0 107.04911 154496.0 107.057358 4776.0 107.085442 18504.0 109.033096 4683.0 115.054314 30906.0 117.069847 104771.0 118.038986 15137.0 118.660149 2921.0 119.049469 20441.0 120.057022 171861.0 120.540627 3217.0 121.015167 2729.0 121.064636 62644.0 121.535553 3661.0 123.043793 19765.0 124.038063 17566.0 124.052811 3554.0 125.059753 5678.0 130.041595 4585.0 131.049133 58806.0 131.54953 4532.0 132.056992 39495.0 133.028839 4874.0 133.04335 23588.0 133.064377 25883.0 134.072952 4745.0 135.080444 1221222.0 135.546387 10276.0 140.029205 3559.0 140.555084 10508.0 144.08139 4024.0 144.551056 2714.0 145.064728 88765.0 145.076202 3070.0 147.043945 14529.0 148.051743 73474.0 161.059418 30392.0 163.075333 1347751.0 320.148468 2563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116900 PEPMASS=305.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.beta.-naphthoflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O4/c20-14-7-5-12(9-15(14)21)18-10-16(22)19-13-4-2-1-3-11(13)6-8-17(19)23-18/h1-10,20-21H INCHIAUX=CHJYKPALQWHBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116900 SCANS=14466 59.966549 3514.0 60.416592 3668.0 63.02359 5401.0 68.997513 52047.0 71.013184 4370.0 79.054581 35132.0 81.033813 16003.0 82.39653 4622.0 89.03891 116127.0 102.047081 5142.0 103.054283 190981.0 105.034088 9350.0 107.049026 45381.0 109.028633 8850.0 115.054359 1817622.0 117.033607 98574.0 117.070358 6238.0 126.751831 3616.0 127.053993 51428.0 127.789223 4035.0 128.062363 17446.0 130.041733 9457.0 131.050125 5540.0 133.027939 5324.0 134.036209 6907.0 135.044159 949045.0 136.207047 5643.0 137.023483 194561.0 137.034393 12569.0 139.05452 9355.0 143.013931 27547.0 143.049316 627484.0 144.056946 7529.0 145.064865 179847.0 149.023621 5798.0 155.049866 8107.0 155.060699 163165.0 161.023438 2114926.0 165.070251 5095.0 167.048965 15243.0 168.056717 13212.0 169.064621 4355.0 171.044144 1507902.0 178.078186 8027.0 179.085999 17177.0 189.054657 1217392.0 190.078522 4396.0 191.084991 34460.0 193.10144 7235.0 202.077713 160444.0 203.085678 715879.0 205.066666 4553.0 206.072327 6492.0 207.08075 18387.0 207.628708 18863.0 213.069244 28260.0 215.085678 139857.0 217.06485 17115.0 218.072342 17875.0 219.080917 30562.0 221.096573 7993.0 230.071823 6545.0 231.080368 761118.0 232.088531 9625.0 234.067444 21634.0 235.075302 18264.0 241.06543 20067.0 242.072891 9169.0 243.081726 8754.0 245.059387 16030.0 248.081451 4358.0 249.090988 190165.0 258.066833 8047.0 259.074951 160197.0 260.083099 24317.0 262.063721 8256.0 263.071808 6996.0 276.07843 9002.0 277.08606 38294.0 287.070374 97073.0 303.704865 5377.0 304.07312 21917.0 305.080627 14321001.0 306.463745 6366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116901 PEPMASS=303.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.beta.-naphthoflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O4/c20-14-7-5-12(9-15(14)21)18-10-16(22)19-13-4-2-1-3-11(13)6-8-17(19)23-18/h1-10,20-21H INCHIAUX=CHJYKPALQWHBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116901 SCANS=14467 55.61512 2507.0 60.63155 2805.0 73.119034 2793.0 73.954964 3721.0 77.03949 3128.0 89.039627 2912.0 91.019096 3570.0 91.099289 2946.0 91.39344 3061.0 92.377747 3544.0 95.724098 3176.0 104.02726 2973.0 104.288818 5094.0 105.034554 13323.0 106.343269 3011.0 109.02951 16098.0 115.019051 4104.0 118.660881 3545.0 132.02182 64828.0 133.029633 3154904.0 138.929077 3962.0 143.050507 29800.0 160.017044 24724.0 166.923828 10890.0 167.050354 873394.0 179.568451 2910.0 185.0336 3378.0 203.086502 14197.0 216.911179 3227.0 219.081467 32539.0 229.065659 12432.0 230.072998 18067.0 231.081528 67176.0 232.05304 17838.0 233.061661 22435.0 241.065598 3618.0 245.060623 11649.0 246.068237 4164.0 247.076477 40186.0 257.061188 19249.0 258.068115 21029.0 259.076508 188752.0 259.106781 6796.0 261.055634 11456.0 266.868744 3151.0 273.055237 4554.0 274.064362 16705.0 275.071136 103990.0 285.055817 124871.0 301.050781 4040.0 303.066406 2636775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116902 PEPMASS=607.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.beta.-naphthoflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O4/c20-14-7-5-12(9-15(14)21)18-10-16(22)19-13-4-2-1-3-11(13)6-8-17(19)23-18/h1-10,20-21H INCHIAUX=CHJYKPALQWHBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116902 SCANS=14468 66.742706 3231.0 81.323952 3239.0 104.286728 3755.0 109.585297 3036.0 132.011917 4623.0 132.022202 20431.0 133.029694 1003421.0 143.050064 6258.0 160.017151 6807.0 167.05043 305137.0 195.053757 3050.0 219.081879 5420.0 229.066711 4700.0 230.073761 4930.0 231.08226 23988.0 233.058868 4223.0 247.076996 17248.0 258.068939 5204.0 259.07666 121196.0 275.071991 63220.0 285.056183 65361.0 303.066467 1493153.0 368.518433 3528.0 402.990814 3225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116903 PEPMASS=609.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.beta.-naphthoflavone CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc3ccccc3c12 INCHI=InChI=1S/C19H12O4/c20-14-7-5-12(9-15(14)21)18-10-16(22)19-13-4-2-1-3-11(13)6-8-17(19)23-18/h1-10,20-21H INCHIAUX=CHJYKPALQWHBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116903 SCANS=14469 57.140999 2477.0 65.551743 2761.0 67.434738 2993.0 89.038902 3045.0 92.37339 3239.0 97.289299 2601.0 103.054611 4059.0 104.27877 3138.0 115.054367 49231.0 118.644707 3759.0 129.541672 2678.0 135.044067 21884.0 137.023026 4074.0 143.049042 11791.0 154.664841 2898.0 155.059784 3861.0 161.023209 60342.0 171.044662 32958.0 189.05455 29343.0 196.187637 2945.0 202.078125 4236.0 203.085495 12536.0 205.888199 4050.0 231.080536 20796.0 305.08075 775302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116904 PEPMASS=364.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116904 SCANS=14470 65.039001 65441.0 74.949577 3505.0 87.236893 3117.0 92.38652 4070.0 93.03373 50201.0 95.012787 6438.0 104.297089 3921.0 111.044197 6543.0 121.028442 75783.0 131.012726 88755.0 136.766357 3711.0 149.023407 829459.0 158.976746 4086.0 165.069733 86327.0 167.033951 1460217.0 172.955551 44171.0 192.056931 24153.0 193.064941 20340.0 199.031158 44239.0 200.038712 67808.0 220.0513 3842.0 221.059525 124506.0 227.024414 29182.0 228.033524 173970.0 235.008057 21030.0 249.055054 22206.0 255.020554 1869974.0 256.028351 1469019.0 263.001343 17043.0 269.000519 6615.0 283.015533 324479.0 284.023285 4859766.0 285.032349 12897.0 290.997009 257228.0 316.012573 47630.0 318.991974 4229676.0 321.007446 67920.0 346.883423 3961.0 364.049713 2820233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116905 PEPMASS=364.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116905 SCANS=14471 50.221111 3122.0 51.020161 3683.0 65.035538 5255.0 65.039001 60339.0 66.52256 3343.0 73.951317 3963.0 92.376221 4157.0 93.033417 33326.0 98.095963 4619.0 106.23111 3301.0 118.654617 3195.0 121.028198 44971.0 124.96199 3416.0 131.012558 63936.0 149.02327 838821.0 152.05722 5147.0 152.14328 36682.0 165.069565 47224.0 167.033783 745451.0 172.955719 22543.0 189.060715 3331.0 192.056778 14387.0 193.063034 9628.0 195.064606 37256.0 199.030579 28610.0 200.038528 37328.0 221.059143 96917.0 227.02536 16615.0 228.033508 111995.0 235.007553 20425.0 239.027527 4840.0 249.054138 18025.0 255.020401 1245397.0 256.028229 990180.0 263.001038 7916.0 282.979584 5990.0 283.015442 233800.0 284.023071 3587403.0 290.997009 192393.0 316.012207 39672.0 318.991852 2935178.0 321.007355 57440.0 360.018036 18045.0 364.049622 2408958.0 364.209808 54982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116906 PEPMASS=362.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116906 SCANS=14472 56.332279 2362.0 62.465519 2671.0 66.11216 2216.0 104.314201 3537.0 104.359207 1990.0 205.553741 2383.0 209.916245 8429.0 309.839203 2615.0 349.972137 4526.0 362.03595 1051991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116907 PEPMASS=386.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116907 SCANS=14473 61.60284 2419.0 70.211273 2768.0 71.972107 2234.0 73.956779 2522.0 75.718231 2883.0 82.397888 3001.0 104.285683 3249.0 118.654732 3472.0 156.104324 2377.0 174.313385 2682.0 295.373383 2841.0 340.974182 1364204.0 344.966461 3106.0 358.983978 59609.0 382.001465 33073.0 386.030548 12378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116908 PEPMASS=386.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116908 SCANS=14474 51.932098 2176.0 60.775909 2178.0 92.365631 2615.0 104.271713 2405.0 104.278923 2606.0 108.523743 2431.0 160.471039 2511.0 181.570526 2126.0 184.845612 2420.0 192.314407 2584.0 266.934326 2273.0 272.171631 2442.0 340.973907 440656.0 358.985321 11320.0 381.999512 25313.0 386.031403 3844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116909 PEPMASS=362.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-8-[(dimethylamino)methyl]-7-hydroxychromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12 INCHI=InChI=1S/C18H15Cl2NO3/c1-21(2)8-13-16(22)6-5-12-17(23)14(9-24-18(12)13)11-4-3-10(19)7-15(11)20/h3-7,9,22H,8H2,1-2H3 INCHIAUX=WZNAIIFDNSSJCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116909 SCANS=14475 61.64888 2205.0 78.958939 13020.0 82.804497 2371.0 94.367416 2370.0 107.212822 2595.0 136.216675 3309.0 143.869583 2363.0 160.971024 2246.0 201.548782 2120.0 204.102829 3564.0 207.725937 5526.0 207.748215 4826.0 362.035736 384967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116910 PEPMASS=338.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000104221 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12 INCHI=InChI=1S/C20H19NO4/c22-18-7-6-15-19(23)17(14-4-2-1-3-5-14)13-25-20(15)16(18)12-21-8-10-24-11-9-21/h1-7,13,22H,8-12H2 INCHIAUX=VFWZRNWEXUGWGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116910 SCANS=14476 65.039124 36918.0 68.049843 7180.0 70.065514 489755.0 73.657387 3495.0 80.897926 3770.0 84.959824 4328.0 86.060242 31008.0 88.07589 5644671.0 92.375031 5822.0 93.033783 28343.0 95.013153 5919.0 104.279709 3591.0 105.033463 171791.0 121.028519 58788.0 131.012756 62745.0 149.0233 1839854.0 152.062027 94438.0 153.069778 13607.0 165.069672 61818.0 166.077835 27354.0 167.033829 2120352.0 167.085419 207891.0 176.063385 4010.0 177.069489 49542.0 178.077713 14289.0 181.064407 24662.0 194.072708 15852.0 195.080322 316773.0 205.064865 15366.0 222.06749 6470.0 223.075165 1149527.0 247.383423 3857.0 250.062866 35744.0 251.069992 6856390.0 253.08493 31215.0 297.614166 4126.0 338.138153 2428042.0 351.437958 3949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116911 PEPMASS=360.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000104221 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12 INCHI=InChI=1S/C20H19NO4/c22-18-7-6-15-19(23)17(14-4-2-1-3-5-14)13-25-20(15)16(18)12-21-8-10-24-11-9-21/h1-7,13,22H,8-12H2 INCHIAUX=VFWZRNWEXUGWGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116911 SCANS=14477 56.965752 2333.0 60.208618 2071.0 60.529652 2469.0 63.081848 2410.0 82.387604 3284.0 104.271133 2906.0 121.782013 2373.0 202.347763 2580.0 222.14978 2535.0 273.052002 1034306.0 291.062225 11432.0 314.079224 17687.0 360.120544 28944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116912 PEPMASS=336.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SMR000104221 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12 INCHI=InChI=1S/C20H19NO4/c22-18-7-6-15-19(23)17(14-4-2-1-3-5-14)13-25-20(15)16(18)12-21-8-10-24-11-9-21/h1-7,13,22H,8-12H2 INCHIAUX=VFWZRNWEXUGWGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116912 SCANS=14478 53.011539 2571.0 60.74477 3135.0 73.962822 2596.0 86.976463 2580.0 92.382187 3189.0 104.291969 3132.0 111.337578 2775.0 117.034378 5779.0 130.072403 3959.0 136.016403 4458.0 145.029663 4370.0 181.065079 3210.0 181.983704 3053.0 184.072662 2859.0 193.066177 12612.0 206.072586 3334.0 207.080826 5526.0 208.053253 3276.0 209.060608 11562.0 221.06076 84254.0 223.078125 4153.0 235.03862 3529.0 237.057877 6585.0 249.055756 181679.0 250.063568 475408.0 251.071442 237258.0 261.891327 3334.0 263.071869 2913.0 263.183533 2982.0 278.082703 29935.0 282.053528 1822956.0 284.057953 6139.0 292.096832 3170.0 325.270447 3012.0 335.422119 3137.0 336.124481 3031692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116913 PEPMASS=305.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.alpha.-naphthoflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O4/c20-15-8-6-12(9-17(15)22)18-10-16(21)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10,20,22H INCHIAUX=AHSWGZBFVRIGHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116913 SCANS=14479 50.4258 3027.0 56.4566 3888.0 56.668449 2950.0 65.55854 3069.0 68.997467 5451.0 79.054451 7804.0 82.393448 3831.0 89.038879 24662.0 95.049538 3115.0 103.054367 47974.0 104.279358 3761.0 105.033524 4667.0 106.721092 3839.0 107.049187 17238.0 115.054314 693466.0 117.033386 32061.0 127.054657 6224.0 128.061951 5014.0 128.427811 3010.0 130.041367 46749.0 135.044128 268600.0 137.02356 82532.0 137.034637 5622.0 139.054626 7617.0 142.465378 3808.0 143.049286 929978.0 145.064438 39236.0 146.416199 3504.0 155.048294 4773.0 155.060486 28260.0 161.023407 1012470.0 167.049103 19634.0 168.057144 6084.0 171.044159 1642389.0 178.077286 3250.0 179.085831 4750.0 189.054611 343138.0 191.087143 4460.0 193.102661 4710.0 202.077866 76430.0 203.085678 235832.0 213.06897 49208.0 215.085861 49292.0 221.094849 4499.0 231.080399 275124.0 234.068665 5827.0 241.064346 20869.0 242.071854 5648.0 249.090424 66789.0 258.067871 3754.0 259.075104 124586.0 260.082703 7387.0 263.070435 19947.0 276.077484 14640.0 277.086151 38469.0 281.801819 4171.0 287.07019 68883.0 304.072662 14036.0 305.080597 8209555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116914 PEPMASS=303.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.alpha.-naphthoflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O4/c20-15-8-6-12(9-17(15)22)18-10-16(21)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10,20,22H INCHIAUX=AHSWGZBFVRIGHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116914 SCANS=14480 73.086563 2832.0 82.399673 3692.0 99.643967 2811.0 104.05864 2720.0 105.034653 2889.0 111.888878 2642.0 118.656082 3381.0 130.062057 2907.0 132.02182 21356.0 133.029633 2303213.0 138.929764 5162.0 143.049469 3659.0 160.01709 19962.0 167.050415 232955.0 219.081314 4424.0 231.081726 27009.0 247.076508 23868.0 259.076477 65189.0 275.071533 72960.0 285.055847 24641.0 302.058868 4147.0 303.06665 1590848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116915 PEPMASS=607.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.alpha.-naphthoflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O4/c20-15-8-6-12(9-17(15)22)18-10-16(21)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10,20,22H INCHIAUX=AHSWGZBFVRIGHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116915 SCANS=14481 57.390869 2592.0 60.536362 3245.0 70.611076 2804.0 82.398758 3383.0 84.43605 2552.0 92.376137 3203.0 104.262032 2761.0 132.02179 6927.0 133.029678 845158.0 165.13887 3475.0 167.050461 65418.0 231.082184 5890.0 247.076233 6477.0 259.077667 26940.0 275.071228 34304.0 285.055908 11913.0 303.066559 798883.0 322.618256 2901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116916 PEPMASS=327.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dihydroxy-.alpha.-naphthoflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12 INCHI=InChI=1S/C19H12O4/c20-15-8-6-12(9-17(15)22)18-10-16(21)14-7-5-11-3-1-2-4-13(11)19(14)23-18/h1-10,20,22H INCHIAUX=AHSWGZBFVRIGHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116916 SCANS=14482 60.407169 1954.0 66.257858 2167.0 82.388733 2077.0 92.368172 2978.0 97.399902 2104.0 98.984291 89107.0 121.402267 2291.0 160.065125 2430.0 174.992081 16729.0 207.479233 9456.0 207.502838 4178.0 222.193161 2548.0 229.630096 2570.0 232.518356 2899.0 250.999069 4041.0 327.062408 325723.0 345.07193 18033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116917 PEPMASS=262.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-ethyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(CC)c(O)c2c1 INCHI=InChI=1S/C14H15NO4/c1-3-9-12(16)10-7-8(14(18)19-4-2)5-6-11(10)15-13(9)17/h5-7H,3-4H2,1-2H3,(H2,15,16,17) INCHIAUX=SXNFVFUSWREOIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116917 SCANS=14483 56.044048 2687.0 62.80175 2486.0 69.033867 49840.0 83.83445 2945.0 84.960007 3263.0 97.028587 11640.0 101.949966 19684.0 104.049507 15240.0 112.936661 4137.0 118.641022 3156.0 119.960571 4793.0 120.044823 5136.0 130.065125 20892.0 134.817841 2716.0 136.19754 3941.0 144.080994 34367.0 146.060547 5208.0 148.039398 14231.0 154.065079 78315.0 164.034271 137196.0 170.059479 22536.0 172.075699 377233.0 174.055283 22526.0 188.070953 16003.0 189.07991 18020.0 190.086456 18207.0 192.065979 7248.0 197.975281 12139.0 198.054993 195490.0 200.035278 11794.0 206.044769 10964.0 216.065552 838482.0 218.04454 116872.0 219.052765 46426.0 232.060654 43202.0 234.07608 4008486.0 244.097061 19194.0 262.10733 3078066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116918 PEPMASS=260.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-ethyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(CC)c(O)c2c1 INCHI=InChI=1S/C14H15NO4/c1-3-9-12(16)10-7-8(14(18)19-4-2)5-6-11(10)15-13(9)17/h5-7H,3-4H2,1-2H3,(H2,15,16,17) INCHIAUX=SXNFVFUSWREOIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116918 SCANS=14484 61.987831 11222.0 81.65168 2306.0 82.826523 2238.0 83.563858 2432.0 92.374023 2703.0 104.284157 2694.0 121.017036 4812.0 131.037262 3186.0 136.206909 3764.0 144.08139 10556.0 160.040024 40808.0 161.047745 2523.0 172.039764 45456.0 173.047806 56814.0 175.063843 16799.0 176.034515 4632.0 186.055954 3648.0 188.071594 751842.0 190.050583 13933.0 191.94603 8909.0 203.057678 4545.0 204.029739 24536.0 204.066238 3135.0 205.037964 195135.0 216.030411 12347.0 232.061401 208023.0 244.061111 2872.0 260.092804 1167102.0 277.059937 11369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116919 PEPMASS=521.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-ethyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(CC)c(O)c2c1 INCHI=InChI=1S/C14H15NO4/c1-3-9-12(16)10-7-8(14(18)19-4-2)5-6-11(10)15-13(9)17/h5-7H,3-4H2,1-2H3,(H2,15,16,17) INCHIAUX=SXNFVFUSWREOIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116919 SCANS=14485 80.343742 2684.0 112.985519 29546.0 118.65313 2754.0 120.766571 2610.0 188.072006 44265.0 205.038284 10404.0 207.62677 2733.0 220.633408 2532.0 232.061096 26485.0 248.960464 12796.0 260.092957 135415.0 262.817963 2600.0 291.732544 2659.0 316.94873 3906.0 370.290558 2842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116920 PEPMASS=523.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-ethyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(CC)c(O)c2c1 INCHI=InChI=1S/C14H15NO4/c1-3-9-12(16)10-7-8(14(18)19-4-2)5-6-11(10)15-13(9)17/h5-7H,3-4H2,1-2H3,(H2,15,16,17) INCHIAUX=SXNFVFUSWREOIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116920 SCANS=14486 50.981178 2602.0 83.592857 2378.0 130.06456 2878.0 154.06543 4745.0 164.034378 6472.0 172.076172 28018.0 191.815079 2383.0 198.05481 18327.0 216.065643 56552.0 218.044937 5074.0 219.055313 2629.0 232.343323 2683.0 234.076172 313159.0 262.1073 321136.0 274.714203 3288.0 274.748749 2559.0 460.368408 2596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116921 PEPMASS=425.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(6,7-dimethoxyisoquinolyl)(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)C(C)C)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C24H28N2O5/c1-14(2)24(27)26-22(16-7-8-18(28-3)19(12-16)29-4)23-17-13-21(31-6)20(30-5)11-15(17)9-10-25-23/h7-14,22H,1-6H3,(H,26,27) INCHIAUX=GQDLPNHRNYTHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116921 SCANS=14487 51.314041 2882.0 60.57756 3044.0 80.210373 3023.0 82.407059 3695.0 110.951561 3084.0 118.667152 3659.0 119.546539 2678.0 136.228363 3182.0 157.985199 3681.0 215.898544 3178.0 217.097336 40910.0 220.074997 3780.0 221.082489 6459.0 222.09108 4125.0 233.083008 5099.0 234.090851 6520.0 236.07019 3808.0 236.105896 3262.0 248.070129 10683.0 249.078293 41825.0 250.085968 43609.0 262.08551 6515.0 263.093231 110406.0 264.069489 7584.0 264.10144 160049.0 265.073486 3779.0 265.108978 15906.0 276.065582 4644.0 277.072601 13603.0 278.081085 98464.0 278.114777 5818.0 279.088257 34745.0 280.0961 86878.0 287.138 16823.0 290.078979 3649.0 291.088287 39969.0 292.096008 187023.0 293.067871 5225.0 293.103302 75473.0 294.111694 294559.0 306.075439 51871.0 306.112213 15114.0 307.082886 40340.0 307.118988 252308.0 308.090759 96424.0 308.119659 3582.0 309.098602 27760.0 320.091003 14296.0 322.106537 1163552.0 323.114868 42804.0 338.137817 1229179.0 350.365082 3208.0 417.175415 3417.0 425.206116 204961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116922 PEPMASS=447.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(6,7-dimethoxyisoquinolyl)(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)C(C)C)c2nccc3cc(OC)c(OC)cc23)cc1OC INCHI=InChI=1S/C24H28N2O5/c1-14(2)24(27)26-22(16-7-8-18(28-3)19(12-16)29-4)23-17-13-21(31-6)20(30-5)11-15(17)9-10-25-23/h7-14,22H,1-6H3,(H,26,27) INCHIAUX=GQDLPNHRNYTHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116922 SCANS=14488 73.960831 2809.0 89.765984 2418.0 92.385384 2964.0 102.22834 2872.0 106.57711 2597.0 118.804802 2502.0 130.021317 2656.0 200.52977 2911.0 264.10257 4014.0 292.096954 10640.0 294.110413 18483.0 307.119751 19784.0 308.089691 4584.0 322.106873 63227.0 338.138245 27183.0 440.005341 2848.0 447.187988 1052384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116923 PEPMASS=508.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208350 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC25CC(OC)C2CC3(O)C5C2OC)C14 INCHI=InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16?,17+,18+,19?,20?,21+,22?,23+,24+,25-,26-,27-/m1/s1 INCHIAUX=DTTPWCNKTMQMTE-UGDFBMGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116923 SCANS=14489 53.002769 8530.0 55.018269 48608.0 55.054649 104333.0 56.02586 7396.0 56.049919 338268.0 57.057899 6228.0 58.065578 1745560.0 58.370811 6955.0 59.049622 43690.0 60.081261 16141.0 61.02874 55684.0 65.038986 35408.0 65.075302 6568.0 67.051598 6662.0 67.054703 111731.0 67.058617 10266.0 67.742416 6203.0 68.049896 37061.0 69.033768 84255.0 69.057632 37288.0 69.070473 27536.0 70.06546 171637.0 71.049469 1321278.0 71.073051 10431.0 71.085709 8923.0 72.044601 12121.0 72.081093 475051.0 75.044342 2820742.0 77.039093 6642.0 78.711517 6763.0 79.0495 13341.0 79.054451 239173.0 80.049713 59602.0 81.033623 49196.0 81.057579 57137.0 81.070152 168724.0 82.065323 669492.0 83.049301 122850.0 84.044601 9549.0 84.080917 366389.0 85.028603 259329.0 85.065033 164188.0 85.088463 6940.0 86.060097 53938.0 86.096519 49362.0 86.288834 7789.0 88.075882 61303.0 89.060059 8993.0 91.054291 396851.0 93.033524 13913.0 93.069901 174611.0 94.065269 110523.0 95.049263 118504.0 95.073021 16356.0 95.085426 63146.0 96.044403 11764.0 96.08078 212996.0 97.06485 92296.0 97.088577 9743.0 98.06002 70292.0 98.096397 818168.0 99.044296 27224.0 100.075607 220833.0 101.059647 140013.0 102.091293 10019.0 103.039177 14426.0 103.054237 37920.0 104.290932 7472.0 105.033417 24646.0 105.069809 404247.0 106.065453 13530.0 107.049057 581050.0 107.072693 11678.0 107.085228 83070.0 108.057037 13876.0 108.080582 208649.0 109.064751 114456.0 109.088654 53410.0 110.060226 49030.0 110.096352 3513772.0 111.043922 43254.0 111.06768 8095.0 111.08007 14555.0 111.104439 33282.0 112.075577 159987.0 112.111931 34702.0 113.059532 12006.0 114.091316 73268.0 115.054222 87079.0 116.062057 9362.0 116.070633 32952.0 117.069763 249105.0 119.049057 134153.0 119.085327 134335.0 120.081001 36938.0 121.028488 60245.0 121.064796 207205.0 121.088516 11687.0 122.059723 12104.0 122.096283 955343.0 123.043861 13203.0 123.080307 74963.0 123.104111 117030.0 124.07547 107631.0 124.112007 665545.0 125.059624 142746.0 125.082932 9277.0 125.119713 64936.0 126.091187 75187.0 126.12841 11608.0 128.062073 116997.0 128.070236 16096.0 128.106979 9276.0 129.069717 298906.0 130.077469 29858.0 130.087006 15608.0 131.048889 66069.0 131.085403 306945.0 132.080658 39645.0 133.064484 134781.0 133.089951 10706.0 133.101074 69370.0 134.096649 61175.0 135.043915 59542.0 135.080338 74034.0 135.104584 16752.0 135.116074 6973.0 136.075958 61189.0 136.111923 111242.0 136.209396 7193.0 137.059494 157865.0 137.095932 11713.0 137.119858 7673.0 138.091187 204685.0 139.075256 16614.0 140.070099 7574.0 140.106766 28292.0 141.055954 11398.0 141.069534 151441.0 142.076645 71297.0 142.088272 11981.0 143.049377 14494.0 143.085327 407502.0 143.098007 14049.0 144.057404 16841.0 144.080811 13930.0 144.092575 12164.0 145.064667 156885.0 145.088913 12335.0 145.100906 164111.0 146.072601 14619.0 146.095886 67412.0 147.044022 9232.0 147.080276 153500.0 147.103806 12880.0 147.116928 27804.0 148.075623 13133.0 148.111862 121208.0 149.059555 44502.0 149.095627 99857.0 149.119156 12287.0 150.090912 73080.0 150.127472 48830.0 151.075424 63752.0 151.098495 6651.0 151.304276 7078.0 152.061569 28088.0 152.10675 79449.0 153.069504 94038.0 154.077637 42707.0 154.12204 13643.0 155.085236 326443.0 156.093384 43611.0 157.064774 174901.0 157.086807 16447.0 157.100616 215565.0 158.072662 40359.0 158.096466 40690.0 159.065536 9782.0 159.080307 245998.0 159.103256 48346.0 159.115311 49872.0 160.075287 11539.0 160.088699 15291.0 160.111618 153213.0 161.059875 39553.0 161.096176 163844.0 161.120041 32813.0 162.091034 43974.0 162.127136 76687.0 163.075241 66213.0 163.111511 16631.0 164.107346 52614.0 164.143616 14349.0 165.069839 160135.0 165.090164 13465.0 166.076538 89411.0 166.122513 16263.0 167.07016 37663.0 167.085129 295408.0 168.09259 70977.0 169.064896 88376.0 169.085632 14186.0 169.100891 263371.0 170.072861 26754.0 170.109329 15212.0 171.080048 215229.0 171.116196 96233.0 172.087631 14021.0 172.111771 93869.0 173.059662 41034.0 173.096313 171679.0 173.119186 24599.0 173.134109 8292.0 174.091064 33069.0 174.127579 126628.0 175.075455 68804.0 175.11203 67296.0 175.135529 14290.0 176.106491 81776.0 176.142792 78059.0 177.091171 36003.0 177.15033 12653.0 178.077225 91764.0 178.122757 38263.0 178.1577 7281.0 179.085327 207309.0 180.092209 108712.0 181.064194 61132.0 181.100967 387823.0 182.072723 33699.0 182.110306 13600.0 183.080276 150886.0 183.100479 13379.0 183.116867 210571.0 184.088409 39751.0 184.109741 49418.0 185.095963 198120.0 185.116425 12195.0 185.133041 28153.0 186.089874 52124.0 186.127533 113103.0 187.075439 98892.0 187.111938 71462.0 187.135452 31288.0 188.088318 6822.0 188.106918 62267.0 188.143173 128138.0 189.074036 7168.0 189.091095 51736.0 189.110596 8567.0 189.128952 15470.0 189.150711 16317.0 190.078979 11792.0 190.12207 65869.0 190.159286 28389.0 191.069061 9397.0 191.086197 110212.0 191.105347 11471.0 192.092743 136087.0 192.138138 41595.0 193.101166 270266.0 194.073486 12671.0 194.108536 73344.0 195.080795 131192.0 195.116638 323529.0 196.088425 51702.0 196.111938 42387.0 197.060318 12313.0 197.096191 219249.0 197.132507 74599.0 198.104614 38316.0 198.12767 57445.0 199.075455 51149.0 199.111816 221497.0 199.132767 11315.0 200.088821 8886.0 200.103912 56157.0 200.14209 85841.0 201.092239 68360.0 201.130203 73344.0 201.149582 11049.0 202.077606 27768.0 202.12265 124652.0 202.158234 106605.0 203.085846 51015.0 203.107056 41069.0 203.128937 13273.0 204.09343 122638.0 204.13768 203708.0 205.08287 7825.0 205.101151 128572.0 205.12175 28219.0 205.143906 12430.0 206.108521 114733.0 206.153381 63345.0 207.082504 61030.0 207.116364 262907.0 208.090271 55333.0 208.128677 9596.0 209.096817 198356.0 209.132812 206800.0 210.103683 44970.0 210.127411 63862.0 211.075287 38463.0 211.112228 208210.0 211.148438 14935.0 212.085556 8632.0 212.105835 32524.0 212.142197 161979.0 213.092194 73853.0 213.128952 120098.0 213.150558 23803.0 214.100555 12402.0 214.122284 277041.0 214.159241 43348.0 215.085266 34734.0 215.106583 69993.0 215.127945 18670.0 216.092972 61243.0 216.137955 146896.0 217.102493 61240.0 217.121933 14848.0 217.14566 12508.0 218.112228 48444.0 218.152542 80855.0 219.079483 32350.0 219.116867 283468.0 220.088654 36140.0 220.130264 14320.0 221.096451 106772.0 221.132614 205910.0 222.103729 65562.0 222.127853 34771.0 223.111923 199521.0 223.149506 95261.0 224.142654 65577.0 225.090546 44316.0 225.128708 96846.0 225.150589 15310.0 226.120834 82080.0 226.158203 64529.0 227.107437 62929.0 227.142242 41832.0 227.166794 83972.0 228.137756 157455.0 228.174164 50691.0 229.101791 8173.0 229.122086 39995.0 229.146057 96151.0 230.153763 209103.0 231.078476 11757.0 231.117035 97949.0 231.138046 17123.0 232.0896 13524.0 232.133057 122843.0 233.095947 43672.0 233.132782 66060.0 234.103989 44148.0 234.126556 14867.0 235.11116 143589.0 235.134521 12184.0 236.119171 27860.0 236.143631 62261.0 237.091354 36135.0 237.127014 225951.0 237.15152 21400.0 238.09848 10474.0 238.12355 28692.0 238.158936 75606.0 239.108337 58449.0 239.143494 76769.0 239.165771 9310.0 240.137436 116736.0 240.174576 107731.0 241.121368 50740.0 241.145126 19807.0 242.11795 16091.0 242.154068 52162.0 242.189819 55806.0 243.101974 11597.0 243.136597 36904.0 244.132614 27836.0 244.169174 64418.0 245.117371 10847.0 246.149475 75832.0 247.110275 52202.0 248.143036 46204.0 249.126312 189803.0 250.123199 39216.0 250.157608 73419.0 251.107285 39437.0 251.142487 97627.0 251.169281 12848.0 252.140411 66027.0 252.172455 87731.0 253.121292 56459.0 253.154907 14277.0 253.185135 11188.0 254.125565 14978.0 254.153839 124836.0 254.185455 17767.0 255.106674 10942.0 255.134827 59568.0 255.163956 59617.0 256.137451 17470.0 256.169128 226139.0 258.1492 62402.0 258.181732 13619.0 259.110596 16288.0 260.165863 25536.0 261.126221 16636.0 262.15918 31311.0 263.106323 8404.0 263.140625 9544.0 264.140015 16264.0 264.174316 34985.0 265.121521 77451.0 265.1492 16777.0 266.153442 74278.0 266.189941 91563.0 267.136139 75473.0 267.156097 10751.0 267.165527 11176.0 268.133881 47566.0 268.168701 342866.0 269.115509 31606.0 269.151703 40427.0 269.179749 55187.0 270.148376 56747.0 270.184723 71085.0 271.13562 10244.0 271.16571 9931.0 272.163818 371932.0 274.179718 16830.0 276.139526 15845.0 276.17453 44737.0 277.122742 47355.0 278.154114 72693.0 278.187134 11386.0 279.13382 59871.0 280.136597 15491.0 280.169495 89033.0 281.151215 16282.0 282.149414 69158.0 282.185425 51527.0 283.131165 30215.0 283.163574 30412.0 284.16391 79360.0 284.200287 61235.0 286.179443 47161.0 287.187927 30344.0 288.194946 34598.0 292.168365 26352.0 294.149475 34270.0 294.184418 426394.0 294.222534 14434.0 295.12851 11596.0 296.165375 163454.0 296.199402 22553.0 297.144012 58599.0 298.179565 50506.0 298.216431 56723.0 299.161896 8612.0 300.158691 69824.0 300.19574 63953.0 304.163757 9849.0 304.192688 29193.0 305.196808 9874.0 306.147583 12302.0 308.163605 46262.0 308.200897 60048.0 309.148102 35862.0 310.141754 10873.0 310.179474 99508.0 310.215424 11614.0 311.160828 13973.0 312.19458 177187.0 314.174469 37071.0 314.211151 10777.0 315.183594 10238.0 316.190094 16884.0 320.15979 10200.0 322.179443 212194.0 324.156677 14028.0 324.196259 44359.0 326.17392 24302.0 326.210815 687947.0 328.190094 108197.0 330.205811 10755.0 336.19397 98144.0 338.211823 11542.0 339.182739 10681.0 340.188934 72958.0 340.229431 86149.0 342.20636 42501.0 344.186768 6669.0 344.222534 84065.0 346.200775 38859.0 352.189819 25433.0 354.205414 696999.0 356.222015 26754.0 358.237396 505020.0 360.21698 64289.0 368.222076 75215.0 372.215881 150018.0 384.216583 15085.0 386.231781 1063464.0 404.24231 201306.0 414.221863 55766.0 416.243073 66270.0 418.258636 91847.0 428.24469 10944.0 446.252075 135776.0 476.263458 943399.0 508.289673 22797616.0 511.288208 9227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116924 PEPMASS=542.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208350 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC25CC(OC)C2CC3(O)C5C2OC)C14 INCHI=InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16?,17+,18+,19?,20?,21+,22?,23+,24+,25-,26-,27-/m1/s1 INCHIAUX=DTTPWCNKTMQMTE-UGDFBMGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116924 SCANS=14490 86.820938 3020.0 207.821381 7122.0 207.843643 7901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116925 PEPMASS=233.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116925 SCANS=14491 51.44973 291586.0 53.320862 290107.0 58.265259 382825.0 60.07473 328030.0 61.712528 295898.0 67.206032 305401.0 74.359016 362676.0 80.192627 286042.0 81.906662 323687.0 82.411919 355588.0 86.060547 1561796.0 105.35939 325725.0 115.054321 1814535.0 117.058403 355431.0 117.069839 2418134.0 117.181267 336779.0 118.065002 729673.0 130.065399 1675211.0 131.073029 9983113.0 132.056931 414667.0 142.065002 1727774.0 143.060196 653998.0 143.072937 16802296.0 144.080872 4537255.0 146.097076 388962.0 147.068787 347001.0 147.080307 2076473.0 158.059738 529099.0 159.067703 56436716.0 162.091202 742572.0 173.083115 1383170.0 174.091263 217904880.0 191.118088 417517.0 198.090683 1494387.0 210.581467 525210.0 210.602493 303772.0 216.101608 11293115.0 233.127792 8516613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116926 PEPMASS=233.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116926 SCANS=14492 81.057472 3676.0 84.344879 3207.0 86.060257 96798.0 90.028069 3309.0 91.054352 58538.0 98.810341 4079.0 103.054359 19949.0 106.064636 4760.0 107.049026 4674.0 107.812408 3907.0 108.057564 4339.0 115.054176 112432.0 116.048782 3608.0 117.057404 17155.0 117.069794 132865.0 118.065224 71267.0 119.085823 4380.0 128.06218 5383.0 129.069656 25681.0 130.064957 105137.0 131.072937 574390.0 132.045898 8618.0 132.057022 33787.0 132.080658 5134.0 133.052277 17740.0 133.063568 3361.0 134.059891 22535.0 142.065094 137054.0 142.077759 4436.0 143.072937 982316.0 144.080765 256809.0 144.093704 7671.0 145.064606 28087.0 146.060104 44792.0 146.096436 54153.0 147.067764 22824.0 147.08017 113633.0 148.075851 24252.0 154.064789 4441.0 155.060211 5167.0 155.073242 7589.0 156.08107 6299.0 158.060059 57683.0 159.06781 3399208.0 160.076004 37060.0 162.091034 72454.0 170.096558 6375.0 172.075592 3930.0 173.069199 4819.0 173.083801 76292.0 173.496948 14132.0 174.091263 11431266.0 174.688812 6554.0 183.068054 26584.0 186.054428 8079.0 188.106583 26435.0 191.08165 16660.0 191.117599 55300.0 198.091156 67828.0 201.078049 15676.0 204.101974 20415.0 215.117798 14015.0 216.1017 559460.0 233.12822 441217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116927 PEPMASS=233.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116927 SCANS=14493 53.216351 3242.0 55.005199 3713.0 56.049789 6106.0 60.044689 6002.0 65.548607 3303.0 72.241539 3495.0 73.943237 4236.0 76.585037 3600.0 81.057343 4301.0 82.390244 3627.0 84.959824 8356.0 86.060143 133804.0 91.054237 72248.0 103.053947 23773.0 106.06469 4740.0 107.048363 6587.0 108.057037 5674.0 115.054123 148977.0 117.057297 33462.0 117.069572 164263.0 118.065071 76423.0 119.085258 7377.0 120.080589 7661.0 121.064568 6628.0 128.061859 5402.0 129.069763 39958.0 130.064789 127720.0 131.0728 792215.0 132.044678 7471.0 132.056473 43013.0 132.080643 6982.0 133.051834 21911.0 133.063278 3686.0 134.060013 22907.0 137.045837 4644.0 140.049316 5715.0 142.064941 170726.0 143.072845 1314615.0 144.080612 350539.0 144.093994 6562.0 145.052643 5655.0 145.064545 27016.0 146.060287 54575.0 146.096588 70969.0 147.067459 39328.0 147.080154 136481.0 148.075363 36637.0 154.065125 4405.0 155.059357 16206.0 155.072708 13792.0 156.080154 7467.0 158.05986 65213.0 159.067719 4489172.0 160.07579 35989.0 162.053513 4743.0 162.091156 83584.0 166.188873 4099.0 167.071915 4234.0 170.09581 14949.0 172.952179 4968.0 173.069504 5941.0 173.083435 98295.0 173.499054 5420.0 174.091171 15384878.0 174.687088 7742.0 179.5112 4133.0 183.06781 37337.0 186.054321 19245.0 188.107239 30414.0 191.080643 9290.0 191.117371 73040.0 198.091019 83444.0 201.078094 18585.0 201.204132 4802.0 204.100571 32946.0 215.117706 7650.0 216.101624 777012.0 233.128098 594263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116928 PEPMASS=255.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116928 SCANS=14494 51.67371 2589.0 55.9347 4289.0 62.75349 2731.0 68.014847 2602.0 104.268959 2765.0 130.196121 2540.0 151.004044 2836.0 181.919373 2417.0 182.504089 2622.0 203.436447 2318.0 213.919571 2651.0 240.087112 11486.0 254.060333 5137.0 255.109985 5249541.0 256.166351 4894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116929 PEPMASS=255.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116929 SCANS=14495 55.934738 3708.0 57.493198 2903.0 66.748192 2643.0 78.947746 2494.0 79.957512 2330.0 90.066727 2579.0 203.939087 3112.0 213.923157 2777.0 222.468719 2599.0 240.086075 3874.0 255.110077 4306035.0 260.138977 2879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116930 PEPMASS=255.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116930 SCANS=14496 56.87933 37667.0 66.161293 43323.0 77.382347 40986.0 93.605324 48012.0 255.075363 643867.0 255.109924 9503646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116931 PEPMASS=465.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116931 SCANS=14497 73.961868 18095.0 86.060593 28314.0 92.383728 14980.0 111.434174 14900.0 131.072693 30261.0 143.073013 141169.0 144.081055 53118.0 147.079987 14901.0 159.067688 543600.0 174.091263 3409314.0 198.092194 17371.0 216.101578 121842.0 220.279755 14247.0 233.128235 1366117.0 255.625916 14248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116932 PEPMASS=231.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116932 SCANS=14498 57.034142 7528.0 58.029381 537960.0 59.013481 4964.0 64.345154 3236.0 73.967369 3172.0 77.777397 4492.0 84.039902 7471.0 84.045326 175487.0 92.396477 3895.0 114.233421 3336.0 118.029556 5025.0 126.490051 3374.0 130.838684 3546.0 131.037628 6976.0 132.045624 5246.0 132.20401 4304.0 133.029327 4179.0 140.960373 7434.0 144.045532 271408.0 145.053131 15146.0 146.024841 185041.0 147.032639 219407.0 150.335007 3727.0 156.955231 15747.0 159.032623 170967.0 160.040421 247805.0 162.055832 17990.0 166.869476 3794.0 170.04866 31485.0 171.056717 28796.0 172.040543 365099.0 173.048004 31508.0 177.043579 5990.0 184.950684 29709.0 189.067078 140095.0 213.067535 33649.0 216.066422 5105.0 216.090485 264738.0 231.077621 1272043.0 231.113708 197686.0 328.828949 3855.0 338.692444 3394.0 467.754181 3108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116933 PEPMASS=231.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116933 SCANS=14499 55.255192 2307.0 57.034 12288.0 57.300968 2334.0 58.029381 458439.0 59.01321 4471.0 63.752029 2364.0 82.419052 2254.0 84.039757 5727.0 84.045357 161628.0 88.21209 2324.0 90.30172 2434.0 90.470596 2568.0 92.399498 3628.0 118.029572 3623.0 118.678032 2833.0 131.037231 10841.0 132.045044 9470.0 140.96048 75913.0 144.04538 210721.0 145.053131 14877.0 146.024612 166810.0 147.032516 177844.0 153.654922 3053.0 156.955322 98824.0 159.032471 168663.0 160.040329 203234.0 162.055984 22508.0 169.040497 3014.0 170.048752 24079.0 171.056107 16055.0 172.040329 309421.0 173.04837 26170.0 177.04306 2761.0 184.950195 166734.0 189.066803 111691.0 202.960953 10824.0 213.06691 29200.0 216.09024 179866.0 229.818085 2790.0 231.077362 1023539.0 231.113342 107504.0 239.462387 2879.0 487.829224 2741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116934 PEPMASS=231.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Melatonin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCN=C(C)O)c2c1 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) INCHIAUX=DRLFMBDRBRZALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116934 SCANS=14500 57.03392 10395.0 58.02935 330485.0 60.860481 2214.0 71.338913 2598.0 76.643288 2093.0 80.475441 2321.0 84.045387 109675.0 87.044678 2390.0 92.381248 2827.0 109.562439 2754.0 131.037048 4350.0 132.045212 3223.0 138.945114 4474.0 140.96051 162889.0 144.045425 169089.0 145.052902 11217.0 146.024719 120851.0 147.032501 140180.0 147.045822 4446.0 149.667664 2794.0 156.955338 184396.0 159.032562 120895.0 159.045105 3401.0 159.249817 2720.0 160.040375 155373.0 162.056076 11825.0 170.048401 21439.0 171.056305 14687.0 172.040329 217633.0 173.047424 18550.0 184.950317 340664.0 189.066803 88525.0 202.960815 12998.0 213.066925 21569.0 213.08606 2521.0 216.090271 123035.0 230.955933 10047.0 231.077408 742337.0 231.113678 85586.0 277.243866 2557.0 285.778107 2595.0 330.270386 2719.0 409.078156 2719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116935 PEPMASS=412.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-15-9-7-6-8-13(15)19-23-14(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=GGNDGAWAIQTBPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116935 SCANS=14501 51.023579 9640.0 56.049622 4650.0 59.049141 4640.0 62.76152 4101.0 63.023602 7509.0 65.03878 4357.0 66.737984 4474.0 68.049858 27580.0 69.033836 159870.0 70.065567 11567.0 77.034813 4752.0 77.039124 25035.0 79.054497 33585.0 80.049606 75886.0 81.057823 7244.0 82.396713 5010.0 86.224373 5007.0 90.772636 4576.0 91.054329 319074.0 91.467216 5349.0 92.049339 11829.0 93.069939 22830.0 94.065376 37754.0 95.04924 11373.0 96.037392 10576.0 96.044296 267035.0 98.059868 26052.0 102.04615 9816.0 103.054169 224431.0 104.049263 21115.0 105.069679 32510.0 107.049133 190461.0 110.060417 10842.0 115.053688 22142.0 117.069801 32345.0 119.038513 5408.0 119.049362 6235.0 119.085022 47498.0 120.044296 805330.0 121.028374 30987.0 121.064369 93013.0 122.059776 132687.0 125.015038 10517.0 128.061981 71795.0 129.069611 128256.0 130.041687 10793.0 130.064529 6610.0 130.652206 5740.0 130.662521 24094.0 131.049057 22979442.0 131.437653 26767.0 132.044083 100545.0 132.056305 27440.0 133.051895 10016.0 133.064438 28607.0 143.085541 8933.0 144.081604 8983.0 145.064453 175092.0 146.059784 29795.0 146.096039 21894.0 147.080185 76106.0 148.075089 87913.0 149.059967 8443.0 152.06134 7534.0 153.070633 17287.0 156.056229 51290.0 156.079376 11349.0 157.064209 90345.0 159.067902 60370.0 170.095749 47096.0 171.079559 44556.0 172.075287 309818.0 173.059494 227657.0 173.083496 124736.0 174.055328 39546.0 174.090958 173419.0 181.064865 7809.0 183.066666 45182.0 184.050095 11348.0 188.070297 104189.0 197.048187 48616.0 198.091492 137497.0 208.532761 10254.0 214.085724 6555.0 215.283676 9099.0 216.101624 11073028.0 216.925232 8274.0 257.128021 20268.0 261.157715 6973.0 412.142761 818913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116936 PEPMASS=434.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-15-9-7-6-8-13(15)19-23-14(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=GGNDGAWAIQTBPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116936 SCANS=14502 51.651989 3155.0 54.034191 13543.0 58.025379 2955.0 69.033737 30612.0 77.038673 4284.0 79.054131 4507.0 80.049591 14020.0 91.048424 4278.0 91.05439 56360.0 91.66256 3696.0 94.064987 5635.0 96.044342 59212.0 98.060127 4675.0 100.143127 3141.0 103.054077 37562.0 104.0495 6118.0 104.283623 4653.0 105.069519 4862.0 107.049103 40499.0 110.060631 3680.0 117.069099 6272.0 119.085129 14535.0 120.044273 117684.0 121.028458 4648.0 121.064583 20210.0 122.059807 34327.0 123.132538 3783.0 128.061768 8529.0 129.069962 29349.0 130.04129 5066.0 131.049026 5844748.0 132.044296 24697.0 132.055283 3780.0 133.064636 6162.0 136.164154 4115.0 142.026443 7329.0 144.321548 3770.0 145.064682 44203.0 147.080353 21202.0 148.075165 8188.0 156.057785 5694.0 157.064407 18449.0 157.96669 4377.0 159.067703 16246.0 170.058487 4473.0 170.096786 6677.0 171.079071 4950.0 172.075348 70833.0 173.059311 59756.0 173.083633 29833.0 174.054642 5554.0 174.090851 46173.0 183.067749 8179.0 188.069931 18782.0 198.091141 39484.0 210.052139 213080.0 216.101562 121933.0 218.022964 197397.0 219.006653 8040.0 219.030716 246068.0 238.316513 4360.0 279.506744 3869.0 405.085388 83905.0 406.093536 23560.0 434.124756 4880590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116937 PEPMASS=410.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-15-9-7-6-8-13(15)19-23-14(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=GGNDGAWAIQTBPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116937 SCANS=14503 51.669621 2193.0 57.975189 14579.0 66.74559 3104.0 82.402367 3294.0 92.38208 3086.0 92.698662 2654.0 119.938652 2545.0 124.080307 2417.0 139.631699 2654.0 140.010071 2362.0 152.028732 14301.0 161.046448 15420.0 163.061737 4504.0 193.018539 105202.0 194.026352 512960.0 194.723862 3047.0 195.034241 79086.0 209.267807 2969.0 223.064728 10559.0 242.698227 2955.0 310.328094 2722.0 410.129089 110632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116938 PEPMASS=333.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-[4-(tert-butyl)phenyl]prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1 INCHI=InChI=1S/C19H18Cl2O/c1-19(2,3)15-8-4-14(5-9-15)18(22)11-7-13-6-10-16(20)12-17(13)21/h4-12H,1-3H3/b11-7+ INCHIAUX=FIPGJPBKBWODTF-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116938 SCANS=14504 50.478149 13885.0 53.002838 109851.0 53.005291 12316.0 55.055271 12689.0 57.070461 13817454.0 62.766338 12843.0 73.948196 15063.0 75.023247 94336.0 79.054939 14441.0 91.054398 116507.0 93.741188 17520.0 96.624184 15645.0 103.054367 855900.0 103.062073 32306.0 105.033546 238367.0 105.069939 96564.0 115.219261 14015.0 118.644524 15640.0 125.015717 28746.0 125.860313 13068.0 130.138184 16820.0 131.049393 689390.0 135.000366 21528.0 136.007645 2868241.0 143.781677 13955.0 146.060608 18098.0 146.072876 174197.0 146.976501 34176.0 148.865311 13488.0 150.067398 70205.0 153.009537 13204.0 158.975937 132914.0 161.096085 609295.0 163.005936 115740.0 170.976517 11740290.0 172.954849 23756.0 174.971313 85801.0 178.077972 84710.0 179.085953 29627.0 189.485626 14454.0 198.97142 8917074.0 200.039215 23053.0 208.672501 21694.0 208.693649 27551.0 212.004456 102394.0 213.047241 19303.0 214.053146 21751.0 227.025803 208079.0 235.006195 18888.0 241.040848 133425.0 242.049942 30452.0 259.007782 189010.0 261.994385 610747.0 275.002502 28018.0 277.018158 9413768.0 282.079773 20468.0 297.102692 26206.0 303.03302 153454.0 318.050934 64798.0 333.080566 8524948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116939 PEPMASS=333.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-[4-(tert-butyl)phenyl]prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1 INCHI=InChI=1S/C19H18Cl2O/c1-19(2,3)15-8-4-14(5-9-15)18(22)11-7-13-6-10-16(20)12-17(13)21/h4-12H,1-3H3/b11-7+ INCHIAUX=FIPGJPBKBWODTF-YRNVUSSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116939 SCANS=14505 53.00267 4110.0 56.844009 2341.0 57.070389 453124.0 57.37376 2459.0 66.49131 2390.0 72.209106 2729.0 87.226593 2460.0 91.054207 3369.0 95.505074 2924.0 103.054199 22958.0 104.272774 2465.0 105.033577 4288.0 131.049042 23035.0 135.707535 2256.0 136.007462 96102.0 161.095917 22591.0 164.547485 2968.0 170.976227 364463.0 178.076599 4346.0 184.88884 2769.0 198.971069 325291.0 212.003098 18970.0 213.094452 4308.0 227.02536 3856.0 241.041412 3342.0 259.007568 3857.0 261.994476 22695.0 277.017822 279527.0 303.034821 2860.0 318.044891 4622.0 333.080292 274852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116940 PEPMASS=161.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylchromone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occc(=O)c2c1 INCHI=InChI=1S/C10H8O2/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-6H,1H3 INCHIAUX=HTXQVFXXVXOLCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116940 SCANS=14506 53.002701 3258.0 55.8144 2302.0 56.965309 4326.0 61.21368 2386.0 65.039047 33020.0 67.018204 48320.0 67.05455 14395.0 68.997513 2579.0 74.096458 2389.0 78.930817 3818.0 79.054337 15086.0 82.400009 2744.0 84.959793 5512.0 91.05439 233871.0 103.053978 11158.0 104.293221 2793.0 105.069908 244300.0 109.064934 41571.0 115.054283 54537.0 117.070122 6126.0 118.017639 10497.0 118.102493 2708.0 119.060547 18918.0 119.957077 4766.0 127.02282 79282.0 129.526062 4204.0 133.064651 17846.0 136.027939 57910.0 138.034729 4361.0 138.530685 20968.0 147.536148 17029.0 150.040237 3875.0 159.04425 6337.0 160.531738 4812.0 161.059692 6201374.0 161.590454 3760.0 184.530228 2610.0 211.677399 2886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116941 PEPMASS=385.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,5-dimethoxyphenyl)carbonyl]piperazinyl 2-methoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccccc3OC)CC2)c1 INCHI=InChI=1S/C21H24N2O5/c1-26-16-12-15(13-17(14-16)27-2)20(24)22-8-10-23(11-9-22)21(25)18-6-4-5-7-19(18)28-3/h4-7,12-14H,8-11H2,1-3H3 INCHIAUX=PSAIYBQGWPCVCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116941 SCANS=14507 50.01553 18955.0 51.023441 33515.0 53.039082 118501.0 55.01828 5178.0 55.99612 3981.0 59.595638 3211.0 63.023102 4040.0 64.031372 5683.0 64.582321 3365.0 66.747231 3878.0 68.026047 5985.0 73.956146 3420.0 77.038727 46197.0 77.592567 3354.0 79.018158 14108.0 79.05452 329495.0 79.876648 3393.0 81.033737 47320.0 81.070084 5557.0 87.980423 3080.0 92.025726 153181.0 93.033234 4406.0 94.041519 23981.0 95.049248 173699.0 104.294777 3497.0 105.033363 67720.0 105.04464 55725.0 107.012444 15742.0 107.049156 76645.0 109.064796 48593.0 111.044189 4183.0 118.064377 4431.0 120.020844 26586.0 122.036148 318118.0 125.059731 55250.0 134.638962 4413.0 135.043991 10358983.0 135.450943 7333.0 137.059647 8377.0 138.031769 28263.0 155.070114 605221.0 165.054535 882984.0 178.086105 5418.0 299.094025 7063.0 354.915985 3569.0 385.175323 376717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116942 PEPMASS=407.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,5-dimethoxyphenyl)carbonyl]piperazinyl 2-methoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccccc3OC)CC2)c1 INCHI=InChI=1S/C21H24N2O5/c1-26-16-12-15(13-17(14-16)27-2)20(24)22-8-10-23(11-9-22)21(25)18-6-4-5-7-19(18)28-3/h4-7,12-14H,8-11H2,1-3H3 INCHIAUX=PSAIYBQGWPCVCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116942 SCANS=14508 73.959862 2865.0 77.098839 2765.0 92.38501 3664.0 104.293037 4035.0 108.745354 3018.0 137.665161 3637.0 158.425461 3258.0 210.299347 5107.0 380.575653 3662.0 392.129852 5248.0 404.184265 3164.0 405.038361 5015.0 407.157379 5659400.0 409.293243 4369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116943 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116943 SCANS=14509 52.659199 9591.0 52.74123 8513.0 65.002983 9364.0 67.018288 12151.0 69.034523 13073.0 73.963287 11468.0 91.018883 460442.0 91.354958 9343.0 93.034531 609241.0 95.013718 102180.0 104.298737 12398.0 105.034416 16379.0 107.013924 13891.0 108.021629 194637.0 109.029747 15423.0 117.034843 78010.0 118.669662 10657.0 119.013786 92899.0 121.029846 68134.0 123.008987 22119.0 123.045273 22442.0 130.041977 16207.0 131.049683 16926.0 132.021484 15555.0 133.02948 266688.0 135.008789 640445.0 137.024399 38563.0 141.070908 96448.0 142.961899 10545.0 143.050049 111467.0 145.029312 17140.0 145.06543 12412.0 145.596085 9410.0 146.5065 10964.0 147.008698 108538.0 148.016525 70037.0 149.024124 55308.0 153.019226 185264.0 153.071243 16787.0 154.042419 46035.0 155.050034 49857.0 156.227402 9727.0 157.029129 129249.0 157.065155 50927.0 158.037033 46308.0 160.016769 90376.0 161.024292 36185.0 167.037994 9739.0 167.05014 430922.0 168.058258 90856.0 169.065826 1442207.0 170.03656 23345.0 171.045273 269121.0 172.016129 14290.0 172.886108 13083.0 173.024673 141676.0 173.060608 23376.0 173.652771 9571.0 175.003906 102070.0 176.012512 66659.0 179.050262 37651.0 180.006409 78620.0 180.0578 169796.0 181.066498 92668.0 182.037079 205235.0 183.044754 161078.0 184.053177 74503.0 185.023804 11292.0 185.060471 420619.0 187.040771 10034.0 189.055176 11856.0 195.045044 1662546.0 196.052887 1140059.0 197.060715 963427.0 197.09079 12880.0 198.032074 113588.0 199.040054 218384.0 201.020538 15470.0 207.044968 10989.0 208.053238 73009.0 208.369766 39238.0 208.390121 10540.0 210.032059 159979.0 211.040039 2135761.0 212.046982 106456.0 213.055679 1781455.0 222.030579 13414.0 223.040024 1922050.0 224.04776 1884799.0 225.055618 886933.0 225.081284 16581.0 226.02771 189206.0 227.033981 33704.0 239.034912 1174222.0 240.042496 360881.0 241.050537 617048.0 241.073227 10078.0 251.034363 54207.0 252.042572 492073.0 268.037933 48930.0 269.045532 29090784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116944 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116944 SCANS=14510 52.083481 4383.0 53.039322 3148.0 55.018478 17232.0 65.039001 123301.0 68.997437 110291.0 69.033989 6758.0 71.013206 7869.0 77.039139 5187.0 79.018097 3823.0 79.054543 77096.0 81.033699 99386.0 82.390892 3696.0 83.012756 4684.0 84.959862 25391.0 91.054207 16212.0 93.033501 41159.0 93.063637 3777.0 94.041527 15660.0 95.013168 37006.0 95.04911 37824.0 96.020844 9214.0 97.028122 8066.0 103.054527 28049.0 104.274323 5304.0 105.033493 310337.0 107.049149 259894.0 109.028198 23336.0 110.036369 7802.0 111.007919 4063.0 111.043991 116750.0 115.053886 28073.0 117.06974 21480.0 119.049606 4394.0 119.085274 4813.0 121.028442 1831606.0 122.036499 9194.0 123.044273 5390.0 127.038773 15841.0 128.061966 24222.0 129.069809 16356.0 131.049271 57967.0 131.085815 36637.0 133.028442 311014.0 134.035812 5881.0 135.044083 43670.0 137.023361 2549421.0 141.069901 267658.0 141.079681 4784.0 141.874237 4267.0 144.057053 29302.0 145.064774 75115.0 147.043976 107098.0 147.080215 47987.0 149.023315 718379.0 150.031235 9246.0 151.038712 24153.0 152.062225 26642.0 153.069748 50124.0 154.02565 4385.0 155.033615 37805.0 155.048935 16869.0 155.061798 4658.0 157.064377 14834.0 159.080109 78020.0 161.022797 16742.0 165.019012 4562.0 167.033859 212082.0 168.055878 8293.0 169.064697 411216.0 169.142715 3640.0 171.079437 4688.0 172.051849 4029.0 173.059479 117928.0 175.039902 8387.0 177.017441 8004.0 178.026047 14630.0 179.033936 5039.0 181.064468 110082.0 183.044327 9077.0 185.059631 19850.0 186.067886 5136.0 187.075378 179002.0 191.032272 5606.0 197.059616 1235756.0 198.067245 18016.0 199.075195 15007.0 200.046921 39762.0 201.053894 52468.0 209.059784 9177.0 213.054001 64614.0 214.062027 7400.0 215.070084 501200.0 216.041306 7898.0 225.054321 405734.0 226.06221 15165.0 227.069901 105797.0 228.041458 4214.0 229.049088 7801.0 241.046753 4483.0 242.057159 260924.0 243.06488 373808.0 253.04892 105609.0 254.056152 7013.0 269.042969 8282.0 269.912231 6023.0 270.049866 8517.0 271.059753 11838619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116945 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116945 SCANS=14511 51.9403 2861.0 68.997414 2993.0 70.96714 2908.0 70.972023 2366.0 72.937302 10683.0 73.454407 2745.0 73.959976 2592.0 79.01757 2945.0 84.960007 3062.0 90.948303 2150.0 92.387718 2833.0 107.01268 72018.0 113.904243 2282.0 113.963333 19392.0 119.048912 5469.0 121.028442 48673.0 125.022987 9474.0 131.974075 4786.0 135.007492 17253.0 145.028244 24948.0 153.018127 117838.0 169.065323 9328.0 171.028549 3654.0 173.059402 2192.0 180.888885 2407.0 190.062607 3353.0 192.395874 4070.0 196.883057 4581.0 197.059601 42974.0 208.391098 14959.0 215.069443 14363.0 225.055145 18091.0 231.899414 2940.0 236.386108 10010.0 238.888412 4520.0 242.055969 3375.0 243.064713 19817.0 245.391449 9895.0 247.893402 23935.0 253.047958 17161.0 256.898773 13006.0 259.400604 5558.0 271.059753 1097991.0 271.147278 18385.0 301.80954 4654.0 302.816956 3462.0 314.818726 2946.0 444.58905 2461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116946 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116946 SCANS=14512 73.55323 2298.0 91.950951 2112.0 92.82045 2070.0 95.013489 9212.0 104.308868 2612.0 107.01371 12184.0 108.990433 3153.0 113.917488 2499.0 120.656143 2238.0 123.008881 4276.0 136.379562 2336.0 151.00351 27958.0 163.118668 2253.0 167.050369 2684.0 169.066223 20850.0 171.045334 14212.0 172.885864 12780.0 173.060272 4072.0 179.030884 2225.0 181.065643 8326.0 182.036606 2664.0 185.061142 9731.0 195.045837 4213.0 197.060532 18659.0 199.039505 9495.0 199.060562 2386.0 200.881271 10146.0 211.039597 2992.0 213.055328 4388.0 223.04007 2734.0 224.046539 2284.0 225.055649 12493.0 231.578369 2587.0 240.042679 4637.0 241.050537 9409.0 241.100861 2312.0 248.981171 2712.0 268.986389 11539.0 269.045654 298686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116947 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116947 SCANS=14513 57.03891 2275.0 66.907562 2749.0 92.387947 3279.0 94.285973 2906.0 129.103958 2750.0 157.985275 3137.0 158.767593 2900.0 169.065964 3494.0 195.044907 5802.0 196.052429 4735.0 211.039948 10457.0 213.055954 14103.0 213.561035 2901.0 223.039673 10834.0 224.047836 5399.0 239.036636 4457.0 269.045349 278786.0 308.417236 3124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116948 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116948 SCANS=14514 73.379158 2700.0 82.421768 3195.0 95.013634 6294.0 104.312767 3511.0 107.013847 6625.0 110.540268 2712.0 111.008423 3973.0 118.686684 3856.0 123.008057 5836.0 151.004028 36666.0 154.373505 2567.0 154.802048 3021.0 169.066437 21528.0 171.044907 13234.0 173.06073 11344.0 181.066025 14499.0 185.059952 11336.0 195.045197 5225.0 196.053696 3645.0 197.060944 25439.0 199.039795 15707.0 213.055115 12719.0 223.039917 5359.0 225.055679 17386.0 240.042435 12632.0 241.050293 13340.0 269.045441 953344.0 294.825104 3545.0 561.431824 2857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116949 PEPMASS=541.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7,3'-Trihydroxyflavone CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(4-9)14-6-11(17)10-5-12(18)13(19)7-15(10)20-14/h1-7,16,18-19H INCHIAUX=YLQLFNHURAYJDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116949 SCANS=14515 68.116409 2922.0 73.963081 2995.0 100.686378 2268.0 107.013161 3097.0 136.224518 2675.0 184.637421 2571.0 190.998108 2549.0 220.660614 2847.0 271.059631 71605.0 307.032684 2603.0 366.353882 2686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116950 PEPMASS=454.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)-N-met hylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(C)c4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C25H28FN3O4/c1-3-32-21-8-9-23-22(15-21)18(14-25(31)33-23)16-28-10-12-29(13-11-28)17-24(30)27(2)20-6-4-19(26)5-7-20/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=ZGLNVVWEMVDGCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116950 SCANS=14516 54.03426 7278.0 55.018539 5795.0 55.04213 65786.0 56.049992 1893292.0 57.057861 73121.0 58.065632 536910.0 58.06818 10699.0 68.049942 118432.0 69.045158 104277.0 70.065536 4427559.0 71.060417 5044.0 71.073303 7223.0 72.081161 1009636.0 72.465538 4960.0 80.049759 75929.0 81.045029 53084.0 82.052841 890069.0 82.064987 107387.0 83.060654 223930.0 83.073051 6091.0 84.068443 28508.0 84.081093 68680.0 85.076286 103501.0 85.088203 6607.0 91.054291 21293.0 92.385307 5087.0 94.065742 15112.0 95.060509 23846.0 96.068413 243566.0 96.075279 10698.0 96.823517 8339.0 96.830002 17851.0 97.076141 15356958.0 97.323601 12400.0 97.329773 5545.0 98.083893 2062228.0 99.091713 279731.0 105.069977 10992.0 107.049812 7529.0 109.028702 9009.0 110.083557 8745.0 111.091637 156409.0 112.09967 58175.0 115.0541 19650.0 117.069801 18171.0 118.659958 6152.0 119.049156 32966.0 121.064598 5729.0 126.071228 30755.0 127.983337 4299.0 131.048935 29902.0 133.06485 77840.0 135.044144 11467.0 138.071381 169326.0 145.064758 68960.0 147.030899 9402.0 147.044052 258305.0 147.080811 11231.0 148.05191 19179.0 149.059219 17790.0 157.064072 9605.0 158.059937 7649.0 159.0802 7795.0 160.052536 6009.0 160.075638 10338.0 161.059769 74625.0 161.09613 5665.0 163.039215 6366.0 163.075363 6968.0 164.050797 10854.0 170.060593 5924.0 171.043839 18792.0 171.068222 10143.0 172.07547 42302.0 173.059631 27223.0 174.054871 9166.0 175.03891 22771.0 175.075256 358542.0 176.047089 47987.0 177.05484 5593.0 184.075485 24115.0 185.083649 21164.0 186.030945 110979.0 186.0522 9942.0 186.091309 32216.0 187.039383 11240.0 187.061264 10050.0 188.07019 49931.0 189.054276 11721.0 189.091324 84374.0 191.070328 19991.0 197.142731 5276.0 199.100769 4968.0 200.070648 9322.0 200.106186 9044.0 201.057144 7522.0 201.078156 30632.0 202.050247 18632.0 202.085861 41677.0 203.070358 107793.0 204.078522 23191.0 209.109009 9528.0 212.07019 23197.0 213.077454 6083.0 214.049454 9198.0 214.086777 9356.0 215.053986 7240.0 215.072662 6014.0 216.067032 37088.0 216.101715 278622.0 217.08609 62389.0 218.118134 6902.0 226.086273 4722.0 227.07074 7220.0 228.065109 36331.0 228.10228 11809.0 229.07196 122208.0 230.081039 124994.0 230.117294 79978.0 242.080765 34665.0 243.087891 7343.0 244.096542 298839.0 244.119843 13154.0 246.112717 28537.0 256.096985 107267.0 257.09198 56209.0 258.112152 426571.0 270.112061 28759.0 271.108429 11326.0 272.117645 24314.0 273.125366 7609.0 273.159363 23431.0 285.122131 6923.0 286.13089 120020.0 288.143738 6645.0 299.137146 10611.0 301.154266 4966883.0 302.505157 6206.0 339.254547 5120.0 451.720001 6311.0 454.213074 9977035.0 456.718231 7497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116951 PEPMASS=476.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)-N-met hylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(C)c4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C25H28FN3O4/c1-3-32-21-8-9-23-22(15-21)18(14-25(31)33-23)16-28-10-12-29(13-11-28)17-24(30)27(2)20-6-4-19(26)5-7-20/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=ZGLNVVWEMVDGCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116951 SCANS=14517 56.96513 3211.0 84.960152 5180.0 86.949867 2779.0 89.518066 2906.0 92.381729 3435.0 99.727829 2496.0 100.142014 2825.0 117.098923 3539.0 136.212311 3126.0 162.092682 3083.0 210.152878 4171.0 234.043564 11483.0 272.11676 38893.0 476.195221 3659959.0 494.122345 6142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116952 PEPMASS=352.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-azabicyclo[4.4.0]dec-2-yl)methyl 3-bromobenzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1CCCN2CCCCC12)c1cccc(Br)c1 INCHI=InChI=1S/C17H22BrNO2/c18-15-7-3-5-13(11-15)17(20)21-12-14-6-4-10-19-9-2-1-8-16(14)19/h3,5,7,11,14,16H,1-2,4,6,8-10,12H2 INCHIAUX=AGZJPXXQAWUYDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116952 SCANS=14518 55.01828 21679.0 55.054699 218751.0 55.057758 7890.0 55.38728 11667.0 56.04995 508501.0 57.070309 9835.0 57.595261 5499.0 58.065578 654298.0 62.067268 5761.0 65.039047 27332.0 65.4515 4693.0 66.735687 6009.0 67.054604 1069972.0 68.049713 70435.0 69.070236 388174.0 70.065468 990240.0 72.080971 42974.0 73.948624 5924.0 79.018242 6862.0 79.054497 750237.0 80.025787 8855.0 80.049782 32513.0 81.057854 26522.0 81.070091 655694.0 82.065323 380498.0 83.073051 73585.0 83.076988 4585.0 83.085541 51415.0 84.080971 2040706.0 91.054207 160985.0 93.069946 963644.0 94.041229 11120.0 94.065163 36640.0 95.04924 8286.0 95.073288 38164.0 95.085617 114476.0 96.080811 1057920.0 97.0886 181192.0 97.100418 5192.0 98.096428 3666893.0 105.06987 41363.0 107.085419 517323.0 108.080688 35622.0 109.088318 34568.0 109.101097 341291.0 109.109688 6946.0 110.096367 964203.0 111.104141 71068.0 112.014969 6086.0 121.100739 20273.0 122.09623 171214.0 123.104202 76573.0 123.116837 33448.0 124.111977 2147720.0 130.948639 77452.0 133.100754 7751.0 135.105194 9440.0 135.116608 102584.0 136.111862 227919.0 137.119751 543869.0 150.12767 299534.0 151.659531 9999.0 152.143188 20175826.0 152.629089 23194.0 154.948929 5963.0 168.138062 64531.0 172.959625 68754.0 182.943649 3589834.0 200.954559 9269.0 328.560211 6458.0 350.385834 18254.0 352.089966 21872772.0 353.804749 11332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116953 PEPMASS=281.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ipriflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116953 SCANS=14519 55.01825 33435.0 55.054871 3653.0 57.07032 12482.0 65.039047 13962.0 67.054497 5098.0 68.997498 24333.0 69.07016 5138.0 71.049431 15875.0 72.67012 3769.0 81.033691 4975.0 81.070053 6872.0 85.028862 4907.0 93.069794 3869.0 95.048988 3692.0 95.085587 6527.0 99.043823 6544.0 103.054039 60248.0 104.26976 5411.0 104.403397 3037.0 105.033318 21925.0 109.100143 3527.0 115.054077 29952.0 118.041313 16030.0 129.069977 13136.0 133.028351 86081.0 137.023239 178667.0 141.069717 89466.0 152.061752 6517.0 153.069733 126056.0 153.081207 4863.0 154.077652 15700.0 155.085281 229713.0 165.069717 471383.0 168.056564 20870.0 169.064774 17384.0 169.158325 3968.0 171.080032 3484.0 181.064987 58814.0 182.073273 28784.0 183.080292 1213281.0 193.076233 93589.0 197.059235 4532.0 211.075607 51211.0 221.05957 6659.0 234.950546 13734.0 238.061752 5080.0 239.069901 7485501.0 242.02063 3369.0 251.071228 3908.0 257.96701 13218.0 281.116791 2570114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116954 PEPMASS=303.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ipriflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1 INCHI=InChI=1S/C18H16O3/c1-12(2)21-14-8-9-15-17(10-14)20-11-16(18(15)19)13-6-4-3-5-7-13/h3-12H,1-2H3 INCHIAUX=SFBODOKJTYAUCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116954 SCANS=14520 53.438061 1963.0 57.944172 2139.0 59.454681 2154.0 60.702629 2097.0 88.021927 2745.0 118.636269 3031.0 261.052155 3115.0 303.098694 1298404.0 321.107941 3441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116955 PEPMASS=373.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carboxamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 INCHI=InChI=1S/C24H24N2O2/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27) INCHIAUX=WFZDQZHEMCUHBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116955 SCANS=14521 55.018181 25873.0 63.02343 17800.0 65.038849 242958.0 66.046677 757218.0 67.054466 102166.0 68.025787 49558.0 77.03891 5494.0 79.054367 7585.0 86.518921 4010.0 89.038544 248544.0 90.046341 147549.0 91.054153 568420.0 92.391907 3906.0 93.033348 23497.0 94.041191 69164.0 95.049042 34665.0 103.053627 5624.0 104.299622 4448.0 105.033241 120785.0 105.069603 136662.0 106.040817 21383.0 107.048752 65223.0 109.064583 125677.0 115.054001 87705.0 117.057007 91379.0 117.069588 76258.0 117.709381 5790.0 118.041069 5169296.0 118.711517 7501.0 119.048889 7948764.0 119.386887 7430.0 120.052437 5092.0 121.028122 9418.0 122.035858 338422.0 122.059273 9733.0 125.059143 7701.0 129.069504 6097.0 130.06485 327788.0 131.072586 7663.0 132.08046 2227066.0 134.05957 19101.0 134.096008 22794.0 136.075424 19708.0 145.064621 4936.0 146.059906 9629.0 147.067673 63993.0 148.039185 35798.0 150.054245 5506.0 152.061203 18211.0 153.069641 68306.0 154.064957 45947.0 160.075592 4347.0 162.054626 72774.0 165.069397 35162.0 167.071548 42752.0 167.085358 18633.0 168.080338 63668.0 169.088074 300653.0 178.061798 53067.0 178.080582 45099.0 179.071762 7548.0 180.080154 646319.0 181.088058 620693.0 182.059067 77377.0 182.096405 22534.0 184.075653 44244.0 184.111526 8515.0 185.095383 26956.0 191.071396 6377.0 193.099991 24722.0 194.095825 9458.0 195.063599 73020.0 195.08223 30789.0 195.11557 6828.0 196.075012 266277.0 196.107086 6911.0 197.082642 1109924.0 198.089493 5879.0 199.062805 5246.0 205.100677 8101.0 207.067398 64109.0 209.083115 16525.0 210.090637 551747.0 211.098236 111701.0 212.106323 2930124.0 213.077377 5446.0 221.095428 135101.0 222.090332 56362.0 223.111725 6970.0 225.077606 117116.0 239.090576 6167.0 240.101059 1024429.0 242.116928 17719.0 244.09491 31843.0 250.121674 258510.0 268.131958 207570.0 269.127563 20446.0 284.028259 4455.0 344.161041 6771.0 371.31839 8677.0 373.189728 8426271.0 375.07193 8170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116956 PEPMASS=395.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carboxamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 INCHI=InChI=1S/C24H24N2O2/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27) INCHIAUX=WFZDQZHEMCUHBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116956 SCANS=14522 60.543282 2458.0 86.728363 2717.0 100.471733 2634.0 123.790298 2352.0 395.171692 413859.0 413.182281 3541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116957 PEPMASS=407.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carboxamid e CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 INCHI=InChI=1S/C24H24N2O2/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27) INCHIAUX=WFZDQZHEMCUHBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116957 SCANS=14523 51.096241 3036.0 63.81461 2182.0 70.982758 2779.0 82.410271 2307.0 83.305038 2400.0 87.156807 2015.0 95.4692 2284.0 133.993713 2125.0 163.557938 2400.0 272.009277 2939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116958 PEPMASS=371.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)[4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl]carboxamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1 INCHI=InChI=1S/C24H24N2O2/c1-28-23-8-4-7-22(15-23)25-24(27)20-11-9-18(10-12-20)16-26-14-13-19-5-2-3-6-21(19)17-26/h2-12,15H,13-14,16-17H2,1H3,(H,25,27) INCHIAUX=WFZDQZHEMCUHBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116958 SCANS=14524 55.17131 2163.0 65.213707 2344.0 69.336327 2833.0 74.254997 2161.0 83.252319 2572.0 91.525291 2639.0 134.024765 147984.0 177.613541 2773.0 181.065247 2863.0 210.926407 2501.0 223.063782 11577.0 224.071671 15529.0 237.329071 2624.0 239.095734 34724.0 252.265259 2530.0 255.05632 3110.0 261.937622 2832.0 271.085175 39464.0 293.083771 2771.0 313.871094 2713.0 355.145721 29759.0 371.175995 342795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116959 PEPMASS=363.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(N-phenylcarbamoyl)phenyl]carbamoyl}propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(O)=Nc1ccccc1 INCHI=InChI=1S/C19H20N2O4/c1-2-25-18(23)13-12-17(22)21-16-11-7-6-10-15(16)19(24)20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,21,22) INCHIAUX=KJJMCOKZMYYDII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116959 SCANS=14525 55.316341 2847.0 66.742119 3062.0 68.171013 2236.0 73.781822 2729.0 75.163094 2576.0 81.798439 2588.0 82.39856 2996.0 88.675499 2413.0 90.976852 20773.0 91.926697 2650.0 104.286034 2954.0 158.963913 10947.0 166.278061 2855.0 184.817917 2785.0 195.091614 5027.0 221.741943 3090.0 226.951965 3480.0 241.427444 2877.0 270.072571 11063.0 335.100433 3214.0 345.118927 20334.0 363.130402 3504343.0 380.430206 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116960 PEPMASS=341.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(N-phenylcarbamoyl)phenyl]carbamoyl}propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(O)=Nc1ccccc1 INCHI=InChI=1S/C19H20N2O4/c1-2-25-18(23)13-12-17(22)21-16-11-7-6-10-15(16)19(24)20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,21,22) INCHIAUX=KJJMCOKZMYYDII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116960 SCANS=14526 55.018311 40920.0 55.16024 2491.0 66.74453 2317.0 73.028641 13086.0 82.397018 2913.0 101.023163 41928.0 120.044144 16029.0 129.054596 2947.0 132.04422 41510.0 139.46283 2713.0 146.02359 5311.0 146.059952 25149.0 150.054504 3549.0 156.043533 4827.0 174.054688 531978.0 184.039612 3866.0 185.835358 3032.0 202.049484 372389.0 208.182938 2762.0 208.201752 8407.0 223.247208 2816.0 248.091202 403861.0 268.462128 2402.0 281.962494 2555.0 318.223938 2646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116961 PEPMASS=339.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(N-phenylcarbamoyl)phenyl]carbamoyl}propanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(O)=Nc1ccccc1 INCHI=InChI=1S/C19H20N2O4/c1-2-25-18(23)13-12-17(22)21-16-11-7-6-10-15(16)19(24)20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,21,22) INCHIAUX=KJJMCOKZMYYDII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116961 SCANS=14527 53.726891 2482.0 59.237 2451.0 63.381329 2747.0 64.702492 2444.0 73.029343 3336.0 73.959618 3331.0 92.050362 735703.0 92.99559 12123.0 98.024712 11387.0 102.034683 23443.0 104.289726 2500.0 116.050453 21184.0 117.045731 5853.0 118.029701 4208.0 118.065689 3724.0 128.0504 41693.0 130.055008 7414.0 130.065994 225610.0 131.037521 17025.0 131.050018 15120.0 132.045441 13074.0 136.03981 3447.0 136.220413 3838.0 144.045303 179424.0 145.040665 6035.0 145.940002 3171.0 146.025101 3513.0 146.048645 5607.0 146.061035 89671.0 146.074127 3088.0 156.045578 45321.0 157.053177 161040.0 157.980011 3719.0 166.066254 60640.0 168.081909 54508.0 168.299713 3499.0 171.056061 10807.0 172.040543 39302.0 173.071548 22718.0 174.055954 51800.0 190.038452 37532.0 193.077072 377061.0 198.042236 3810.0 200.03537 42609.0 206.097809 5020.0 211.087677 308503.0 212.16777 2863.0 219.092285 6450.0 221.108353 59962.0 231.092712 13984.0 232.984558 4323.0 233.072174 79830.0 234.079727 3603.0 237.062897 3541.0 247.087326 32951.0 249.10321 421620.0 254.986389 19116.0 275.082703 189356.0 278.984589 3804.0 289.498444 2718.0 293.09314 1614687.0 318.982239 5134.0 338.990051 11273.0 339.21701 15502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116962 PEPMASS=375.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(N-phenylcarbamoyl)phenyl]carbamoyl}propanoate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(O)=Nc1ccccc1 INCHI=InChI=1S/C19H20N2O4/c1-2-25-18(23)13-12-17(22)21-16-11-7-6-10-15(16)19(24)20-14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,20,24)(H,21,22) INCHIAUX=KJJMCOKZMYYDII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116962 SCANS=14528 59.014511 2217.0 59.845821 2309.0 68.995453 11542.0 73.901031 2012.0 73.96312 3232.0 92.050468 30593.0 92.995712 13422.0 102.956787 34369.0 108.989311 2057.0 112.985657 10626.0 118.665604 2506.0 130.06636 12061.0 136.224747 2321.0 136.240021 2060.0 144.045319 5028.0 146.987625 3499.0 154.992554 8265.0 157.052795 3975.0 158.986526 3115.0 168.98938 4499.0 180.990692 2573.0 192.988922 2361.0 193.077576 14207.0 208.439392 12082.0 211.087982 21711.0 216.792099 2564.0 233.071991 3611.0 238.932526 4828.0 242.986603 11079.0 249.103531 17157.0 275.084167 3611.0 293.09317 114061.0 304.981537 2820.0 330.97876 2680.0 334.977875 3258.0 354.979919 26060.0 374.983673 24587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116963 PEPMASS=404.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1 INCHI=InChI=1S/C20H22BrNO3/c1-11-16(19(24)25-4)17(12-6-5-7-13(21)8-12)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,17,22H,9-10H2,1-4H3 INCHIAUX=QKMSODBVRKUPMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116963 SCANS=14529 55.054878 3158.0 66.61573 3293.0 70.76442 3271.0 83.049423 37091.0 132.044174 15546.0 136.038742 4093.0 149.047043 70080.0 150.090988 2974.0 160.039322 89956.0 164.070633 155454.0 173.083618 5029.0 180.080536 16375.0 181.08812 21224.0 182.943832 38097.0 188.106949 309567.0 189.114334 3747.0 190.085999 4016.0 190.12233 4196.0 192.065521 429479.0 194.191788 3852.0 204.101562 5945.0 208.075974 77091.0 209.083557 468567.0 210.090988 54915.0 216.101913 458250.0 218.081314 11563.0 218.11853 5351.0 221.103531 3572.0 222.091019 6487.0 222.127899 4471.0 223.099365 97185.0 234.091812 12551.0 236.070465 162623.0 237.078934 4425.0 241.07309 5666.0 248.128036 2325243.0 249.149384 4309.0 250.086029 19766.0 250.122513 36864.0 260.1073 6118.0 264.110321 3550.0 264.137878 30336.0 265.144653 26459.0 274.122101 3824.0 276.103516 7815.0 276.137024 67140.0 278.117371 83042.0 285.985535 21111.0 288.001556 267962.0 292.132874 583183.0 293.140778 96877.0 312.000793 3966.0 313.980988 42310.0 314.016144 5554.0 315.996368 223701.0 324.002594 26853.0 328.032654 6873.0 337.019989 3374.0 338.015869 25506.0 342.012695 5863.0 344.063812 7205.0 354.048798 29294.0 356.026428 12381.0 370.043274 115246.0 372.059082 1363150.0 404.085388 1239528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116964 PEPMASS=402.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1 INCHI=InChI=1S/C20H22BrNO3/c1-11-16(19(24)25-4)17(12-6-5-7-13(21)8-12)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,17,22H,9-10H2,1-4H3 INCHIAUX=QKMSODBVRKUPMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116964 SCANS=14530 57.27356 5169.0 61.987961 35341.0 63.009331 4884.0 65.682861 4817.0 72.992783 3813.0 73.957901 6030.0 78.734673 9492.0 78.739189 7342.0 78.918648 13142776.0 79.102997 8023.0 81.0345 33476.0 82.402687 4439.0 118.661308 5683.0 129.975952 10668.0 134.024384 8416.0 137.048569 5139.0 149.04866 20947.0 150.055481 9065.0 152.071838 124708.0 158.060898 8402.0 160.077057 17902.0 161.048416 17899.0 162.055832 62353.0 162.093079 4539.0 164.072083 120558.0 170.097595 192358.0 170.113602 9267.0 172.076797 179548.0 173.060654 30126.0 175.080048 4737.0 176.071716 26427.0 176.108215 129666.0 177.079514 66902.0 181.039261 7120.0 186.092621 209175.0 188.07222 7690.0 188.108093 275046.0 189.079483 31904.0 190.087296 137715.0 200.108215 32669.0 202.087387 10394.0 202.123962 29442.0 204.102844 104613.0 208.352829 5751.0 208.373825 20464.0 213.079178 59143.0 214.08757 79381.0 216.066635 112630.0 218.082336 6096.0 218.118423 40207.0 219.089584 22202.0 226.086243 6738.0 228.10321 120071.0 228.127045 4217.0 230.082367 235241.0 231.090317 50383.0 245.069962 20050.0 246.113678 1996745.0 254.397446 5312.0 263.082092 7360.0 290.120148 6414.0 355.021118 21974.0 370.044739 133396.0 402.071259 8837428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116965 PEPMASS=426.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1 INCHI=InChI=1S/C20H22BrNO3/c1-11-16(19(24)25-4)17(12-6-5-7-13(21)8-12)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,17,22H,9-10H2,1-4H3 INCHIAUX=QKMSODBVRKUPMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116965 SCANS=14531 50.465351 2968.0 57.08215 2656.0 57.085388 2496.0 60.331242 2684.0 69.841927 2862.0 74.213814 2995.0 92.367302 3133.0 104.274277 2887.0 117.635452 2890.0 130.025574 2953.0 151.133179 3471.0 178.18219 2687.0 222.441635 3082.0 278.00943 2784.0 297.212524 2771.0 306.230591 2782.0 401.639984 4135.0 423.797882 5447.0 426.067444 3852412.0 428.356018 4166.0 444.082397 21981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116966 PEPMASS=438.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3 -carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(Br)c1 INCHI=InChI=1S/C20H22BrNO3/c1-11-16(19(24)25-4)17(12-6-5-7-13(21)8-12)18-14(22-11)9-20(2,3)10-15(18)23/h5-8,17,22H,9-10H2,1-4H3 INCHIAUX=QKMSODBVRKUPMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116966 SCANS=14532 63.672291 2061.0 78.91864 533021.0 80.916687 15620.0 92.385429 3838.0 95.593658 2451.0 152.072098 4476.0 157.981796 2999.0 164.072128 3585.0 170.097351 5415.0 172.077774 2765.0 176.108673 2773.0 181.915359 2552.0 182.491318 2514.0 188.108688 3568.0 204.103104 3180.0 213.078613 3162.0 214.087967 3313.0 216.067398 3455.0 228.103714 5776.0 230.082062 10988.0 231.089569 2850.0 246.085159 6166.0 246.113785 171936.0 370.044983 4457.0 402.071228 581524.0 406.047913 4359.0 420.065308 4634.0 430.123871 2737.0 722.331482 3090.0 752.374451 2602.0 847.643066 2652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116967 PEPMASS=317.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetyl)benzimidazole-2-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)19(24)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=BQOZGVUGFRSHPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116967 SCANS=14533 56.19825 2473.0 56.8246 2640.0 70.137299 2725.0 91.054237 45509.0 103.053886 3815.0 105.069794 166147.0 112.585663 3293.0 115.054153 120993.0 117.057114 113019.0 117.069633 149401.0 118.065353 4543.0 118.642143 3040.0 119.085327 89813.0 121.175583 2654.0 128.06131 3960.0 129.069748 105832.0 130.065018 557173.0 131.061478 5563.0 131.072723 102175.0 132.080658 2329594.0 144.08075 43555.0 146.096268 1167416.0 160.02356 2933.0 160.075516 3635.0 172.978577 2960.0 174.091141 260947.0 184.050018 5857.0 186.065811 3329.0 220.615356 3229.0 317.139008 1674679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116968 PEPMASS=339.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetyl)benzimidazole-2-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)19(24)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=BQOZGVUGFRSHPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116968 SCANS=14534 58.62455 2261.0 68.929176 1979.0 73.9058 2175.0 339.120911 480118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116969 PEPMASS=351.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetyl)benzimidazole-2-carbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)19(24)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=BQOZGVUGFRSHPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116969 SCANS=14535 57.947708 2137.0 68.995491 2400.0 79.850891 2395.0 82.413841 2345.0 82.418953 2099.0 93.856506 2028.0 104.311462 2218.0 108.990578 5505.0 128.219238 2129.0 136.241867 3242.0 178.991699 2896.0 180.988907 2548.0 216.989243 18291.0 242.985992 11607.0 244.984787 8472.0 254.987305 2832.0 262.993256 3558.0 266.986938 10209.0 290.990021 2513.0 310.973663 2639.0 317.400574 2730.0 330.977783 17718.0 350.988037 35289.0 359.44519 2468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116970 PEPMASS=361.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-(2-1,2,3,4-tetrahydroisoquinolyl)acetyl)benzimidazole-2-carbonitrile CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)19(24)13-22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=BQOZGVUGFRSHPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116970 SCANS=14536 66.544113 1846.0 66.754417 2444.0 68.995377 4109.0 90.149727 2182.0 92.391457 3837.0 92.995903 2831.0 104.302498 3125.0 112.985764 4293.0 130.992752 2698.0 178.994049 2333.0 208.419571 7345.0 208.440247 4785.0 228.246414 2891.0 254.986633 2815.0 266.108276 2499.0 340.983551 2578.0 360.98642 13522.0 381.70993 2634.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116971 PEPMASS=430.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-ylthio]methyl}-6-methylhyd roquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3nc4cc(C(F)(F)F)ccc4n3C3CC3)c2c1 INCHI=InChI=1S/C22H18F3N3OS/c1-12-2-6-17-16(8-12)13(9-20(29)26-17)11-30-21-27-18-10-14(22(23,24)25)3-7-19(18)28(21)15-4-5-15/h2-3,6-10,15H,4-5,11H2,1H3,(H,26,29) INCHIAUX=RECPURFFORPKIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116971 SCANS=14537 53.002651 5504.0 91.054291 7228.0 103.053673 15292.0 104.273247 4766.0 115.053963 62083.0 117.069839 62479.0 128.050583 6613.0 128.061829 34786.0 129.058731 5353.0 129.069427 35870.0 130.064941 23922.0 130.075745 4110.0 132.043854 15781.0 132.080048 7608.0 140.049179 28670.0 142.064911 64724.0 143.072861 62721.0 144.080643 2461522.0 145.064133 7979.0 145.08847 8468.0 146.059479 6146.0 154.064957 81998.0 155.060242 9125.0 155.072571 66760.0 156.080582 4683.0 157.052002 46020.0 160.075531 95134.0 161.041534 12406.0 167.041321 17798.0 170.05957 8186.0 172.075455 619285.0 173.029205 56637.0 173.083298 1168032.0 174.090637 36807.0 175.008255 5721.0 176.052658 66726.0 177.038116 6618.0 180.062866 43917.0 180.07933 5890.0 184.07576 4840.0 184.111313 6052.0 185.374466 4485.0 186.036911 117240.0 186.091232 6097.0 187.04686 95225.0 188.053268 45745.0 189.023956 1115175.0 194.095779 5932.0 197.082703 24231.0 198.052246 16108.0 198.090973 57963.0 199.046005 43143.0 200.055161 47426.0 201.993378 5007.0 202.031891 7006.0 203.039932 31851.0 204.047485 1076053.0 205.05687 42620.0 206.063477 7446.0 209.105896 3692.0 210.004654 3994.0 210.090546 30851.0 211.025482 8019.0 211.046738 19813.0 211.099442 3586.0 212.054611 5169.0 212.107071 15208.0 213.063095 45130.0 213.102081 18497.0 217.057159 6540.0 219.072067 17319.0 223.013397 47362.0 224.055389 69242.0 225.062958 246532.0 227.078644 484243.0 229.003738 53676.0 230.011581 7840.0 237.028442 21751.0 237.062912 40543.0 238.035553 7410.0 239.044708 25054.0 239.07843 110883.0 243.019348 694863.0 244.078812 27698.0 257.035095 63723.0 258.043457 4822.0 282.192902 4319.0 290.031647 4476.0 311.099854 6263.0 312.073669 4805.0 313.08783 7042.0 315.096191 3652.0 321.462738 3480.0 326.090912 13140.0 327.097961 7814.0 328.103821 28499.0 336.093506 24402.0 338.096558 6005.0 340.063934 5773.0 340.105103 32586.0 341.076874 15161.0 353.121918 5558.0 355.092804 91640.0 355.139069 5629.0 356.099579 182549.0 367.088684 7755.0 368.098358 100233.0 368.143311 4250.0 369.121094 6432.0 374.059387 6597.0 381.107605 13429.0 382.115204 41274.0 388.067688 5422.0 396.130646 96687.0 397.138855 64715.0 408.117188 176348.0 410.111786 60916.0 428.122986 707499.0 430.118591 3244106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116972 PEPMASS=452.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-ylthio]methyl}-6-methylhyd roquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3nc4cc(C(F)(F)F)ccc4n3C3CC3)c2c1 INCHI=InChI=1S/C22H18F3N3OS/c1-12-2-6-17-16(8-12)13(9-20(29)26-17)11-30-21-27-18-10-14(22(23,24)25)3-7-19(18)28(21)15-4-5-15/h2-3,6-10,15H,4-5,11H2,1H3,(H,26,29) INCHIAUX=RECPURFFORPKIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116972 SCANS=14538 54.966511 2483.0 68.92244 2240.0 114.71524 2415.0 152.133713 2295.0 178.607666 2733.0 194.884094 2515.0 195.065689 23410.0 208.524551 12035.0 226.029114 12256.0 251.889603 2395.0 380.502014 2704.0 452.100861 860950.0 455.108521 3173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116973 PEPMASS=428.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-{[1-cyclopropyl-5-(trifluoromethyl)benzimidazol-2-ylthio]methyl}-6-methylhyd roquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(O)cc(CSc3nc4cc(C(F)(F)F)ccc4n3C3CC3)c2c1 INCHI=InChI=1S/C22H18F3N3OS/c1-12-2-6-17-16(8-12)13(9-20(29)26-17)11-30-21-27-18-10-14(22(23,24)25)3-7-19(18)28(21)15-4-5-15/h2-3,6-10,15H,4-5,11H2,1H3,(H,26,29) INCHIAUX=RECPURFFORPKIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116973 SCANS=14539 52.7332 2804.0 57.975269 5723.0 63.258228 2312.0 73.957542 3204.0 82.405746 2804.0 92.382584 2467.0 132.908844 2620.0 136.220352 2658.0 185.033142 18027.0 215.997269 133206.0 241.058838 3228.0 257.036652 76015.0 257.06543 4046.0 291.883972 9821.0 347.052185 2557.0 358.062592 5540.0 420.598755 2715.0 428.105194 177875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116974 PEPMASS=483.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[3-(2-chlorophenyl)-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4- diazepin-11-yl)]-6-methylchromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3ccccc3Cl)C4)c(=O)c2c1 INCHI=InChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3 INCHIAUX=GTIJUYRURIFXCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116974 SCANS=14540 64.973282 3238.0 65.038834 13260.0 67.018028 4513.0 79.053947 16816.0 91.05378 23349.0 92.049438 42798.0 93.057243 11228.0 102.046127 29842.0 105.069237 23672.0 107.048447 22663.0 107.060043 6849.0 115.053658 12993.0 119.051041 4686.0 119.06028 87421.0 125.01458 15192.0 128.0616 15800.0 129.068924 4849.0 130.064865 70206.0 131.059647 19984.0 132.067978 35360.0 133.07576 180295.0 135.043854 210093.0 135.055389 7646.0 137.014999 204997.0 137.026993 7038.0 138.984726 3498.0 138.994507 72713.0 139.997375 22868.0 145.064102 54597.0 145.075668 14706.0 153.069412 4762.0 155.025421 3823.0 155.085159 3458.0 156.067413 14044.0 157.07576 673112.0 158.083099 7934.0 159.054947 8514.0 159.0914 6597.0 161.059372 330019.0 165.009888 302397.0 165.023804 5457.0 166.064804 4826.0 167.072861 5340.0 168.067352 21884.0 169.075729 51519.0 170.083008 6726.0 171.079544 23283.0 173.059509 31378.0 181.076813 12569.0 182.083618 51436.0 183.091446 261774.0 185.071152 474703.0 187.074631 6514.0 191.070068 45902.0 195.091675 5237.0 198.078033 16235.0 199.030945 8304.0 199.074188 14189.0 203.07193 6590.0 206.083511 13415.0 209.069733 6830.0 209.106613 13570.0 211.086365 246546.0 213.054245 43384.0 214.041321 6096.0 219.091003 39496.0 220.074554 19694.0 221.082886 14928.0 223.08667 4073.0 233.105881 3875.0 237.101456 24667.0 245.10553 22880.0 254.096069 4283.0 255.06633 32626.0 256.098572 8094.0 257.105682 14948.0 259.121582 14531.0 262.084747 7511.0 268.10965 4996.0 269.108398 24812.0 270.114685 6885.0 271.121948 45942.0 273.091125 18252.0 281.083008 53432.0 283.122284 5271.0 285.102539 6090.0 285.136047 12485.0 286.10733 4183.0 287.116852 96014.0 288.12439 5751.0 290.070862 7349.0 292.076111 16846.0 293.081024 5860.0 295.061859 6032.0 295.12265 15228.0 297.080566 4778.0 298.101257 16746.0 299.115936 18298.0 303.112152 17200.0 304.090302 3854.0 305.082916 78116.0 307.09787 22359.0 309.067444 13470.0 311.113739 6199.0 313.132629 7907.0 317.126923 8652.0 319.099915 6118.0 321.116089 12577.0 323.093597 1660879.0 327.112305 4207.0 329.081268 4701.0 331.098724 202321.0 333.069855 5980.0 345.121918 4051.0 347.090942 50099.0 349.109192 793362.0 351.077606 16343.0 365.091675 7568.0 447.120697 5865.0 465.135956 90176.0 483.145966 2695969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116975 PEPMASS=481.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[3-(2-chlorophenyl)-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4- diazepin-11-yl)]-6-methylchromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3ccccc3Cl)C4)c(=O)c2c1 INCHI=InChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3 INCHIAUX=GTIJUYRURIFXCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116975 SCANS=14541 54.151779 2708.0 65.03875 2953.0 66.847488 2968.0 93.033974 4900.0 107.050117 295446.0 115.055206 6221.0 116.050697 6865.0 117.045677 596167.0 131.050903 8237.0 131.061203 80174.0 135.045105 32625.0 141.045471 5940.0 143.061356 14756.0 145.040695 5903.0 147.044571 27452.0 149.060623 68573.0 152.862091 3456.0 156.032715 3543.0 157.040207 4762.0 157.076996 15341.0 159.044846 63143.0 163.076126 13075.0 167.061188 31199.0 181.076752 19468.0 183.056839 13728.0 195.056168 13961.0 209.072006 263246.0 211.238617 3693.0 217.076874 203365.0 220.064423 17276.0 221.070328 3748.0 233.071991 48788.0 235.08757 181640.0 243.092545 6509.0 247.087753 17755.0 265.099976 23812.0 265.126465 3689.0 293.111053 11658.0 296.095398 4048.0 308.072937 3086.0 309.102814 4097.0 311.11911 6058.0 314.061981 13022.0 315.108124 3632.0 319.063385 4175.0 321.079865 271481.0 323.119843 3733.0 329.084961 134912.0 329.129456 5147.0 333.078979 17830.0 337.099365 5577.0 345.078217 26160.0 347.047485 6303.0 347.095184 130787.0 351.114136 19432.0 363.07782 21541.0 369.12088 5082.0 373.074524 39586.0 427.141052 4175.0 463.121918 211690.0 481.132294 1204505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116976 PEPMASS=505.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[3-(2-chlorophenyl)-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4- diazepin-11-yl)]-6-methylchromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3ccccc3Cl)C4)c(=O)c2c1 INCHI=InChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3 INCHIAUX=GTIJUYRURIFXCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116976 SCANS=14542 61.137661 2678.0 71.635551 2878.0 80.657494 3075.0 87.370773 3387.0 100.842918 2756.0 107.271103 2878.0 136.205978 3068.0 185.070114 4116.0 210.934372 2971.0 245.978745 2983.0 337.01889 2887.0 373.059418 43540.0 505.12793 2842626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116977 PEPMASS=527.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[3-(2-chlorophenyl)-1-oxo(2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1-f]1,4- diazepin-11-yl)]-6-methylchromen-4-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(C3Nc4ccccc4NC4=C3C(=O)CC(c3ccccc3Cl)C4)c(=O)c2c1 INCHI=InChI=1S/C29H23ClN2O3/c1-16-10-11-26-19(12-16)29(34)20(15-35-26)28-27-24(31-22-8-4-5-9-23(22)32-28)13-17(14-25(27)33)18-6-2-3-7-21(18)30/h2-12,15,17,28,31-32H,13-14H2,1H3 INCHIAUX=GTIJUYRURIFXCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116977 SCANS=14543 53.646118 2602.0 53.8955 2396.0 59.248219 2582.0 74.972633 2512.0 82.404381 3274.0 92.383842 3201.0 134.805435 2341.0 146.515671 2288.0 147.191452 2693.0 157.979584 3247.0 160.40419 2430.0 174.469666 2445.0 208.010681 10307.0 208.030563 3888.0 266.98819 4063.0 279.26358 2796.0 297.174133 2847.0 481.136353 17499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116978 PEPMASS=340.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O2S/c1-2-12-7-9-13(10-8-12)19-16(22)11-24-18-20-15-6-4-3-5-14(15)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=YBOIMOCGJGWWTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116978 SCANS=14544 51.02364 5282.0 52.371689 3369.0 58.314461 3076.0 77.038933 6453.0 79.054527 38429.0 90.034058 3483.0 91.054283 8100.0 93.057457 16285.0 94.065033 40636.0 104.049309 72373.0 105.033386 40534.0 105.057472 7109.0 106.065063 200968.0 117.069733 4335.0 119.073059 13654.0 120.044083 3873.0 120.080933 6216.0 122.096321 297344.0 129.044357 5119.0 129.26207 3176.0 132.044327 4992233.0 133.052307 37742.0 134.059906 109892.0 134.096222 115739.0 145.039703 6638.0 147.054672 26233.0 150.05484 1173197.0 152.059341 3388.0 160.062775 4801.0 160.076004 20926.0 162.000702 50486.0 162.091583 4491.0 179.027008 5035.0 191.027115 1002040.0 193.043121 6485.0 219.022003 4572123.0 285.485168 3664.0 322.099182 4353.0 340.11026 110400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116979 PEPMASS=338.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O2S/c1-2-12-7-9-13(10-8-12)19-16(22)11-24-18-20-15-6-4-3-5-14(15)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=YBOIMOCGJGWWTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116979 SCANS=14545 57.975189 190404.0 66.743553 3300.0 66.954453 2925.0 73.955231 2765.0 81.034927 2563.0 94.807892 2868.0 116.037758 3391.0 117.04554 3007.0 117.493423 3060.0 130.053772 5355.0 136.212723 3424.0 137.296173 2774.0 145.04097 120997.0 145.077087 640599.0 152.35907 2723.0 154.762497 2748.0 161.035843 33370.0 176.005219 24020.0 177.012833 389948.0 189.012863 57659.0 190.038559 22342.0 191.028473 156910.0 217.007858 44386.0 249.091492 13492.0 264.114441 1553357.0 281.080414 10574.0 338.097198 188486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116980 PEPMASS=362.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O2S/c1-2-12-7-9-13(10-8-12)19-16(22)11-24-18-20-15-6-4-3-5-14(15)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=YBOIMOCGJGWWTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116980 SCANS=14546 50.46431 2563.0 56.777409 2942.0 73.941727 3402.0 74.668793 3200.0 78.388283 2696.0 104.049347 4357.0 132.044342 317777.0 133.04715 4581.0 147.067444 6591.0 150.05481 82416.0 156.038605 4945.0 167.02121 6616.0 169.037231 6226.0 191.027359 45158.0 193.023346 4947.0 209.221619 3187.0 209.241867 9317.0 213.011261 20905.0 215.024399 32912.0 216.044907 19288.0 219.022156 224896.0 220.024078 5416.0 220.867661 3060.0 221.016968 27868.0 241.003815 342329.0 255.605545 2748.0 256.051971 3698.0 282.029907 11076.0 288.110413 20317.0 304.28595 3272.0 360.309723 4438.0 362.092743 6189024.0 363.88504 5940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116981 PEPMASS=259.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 8-methyl-1,2,3,4-tetrahydropyridino[4,3-b]indole-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1 INCHI=InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3 INCHIAUX=HSVKCHIAGOIUCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116981 SCANS=14547 58.06535 16043.0 62.023991 15054.0 70.148888 2841.0 82.145111 3082.0 102.054871 45284.0 103.053917 19549.0 104.268448 3184.0 115.054001 26040.0 118.631653 4567.0 128.061783 286451.0 129.069748 30964.0 130.064758 15405.0 131.072678 7285.0 131.085297 15913.0 141.069199 24165.0 142.064926 14520.0 142.077393 58655.0 143.072678 136853.0 143.085098 758101.0 144.080536 296527.0 144.091904 6001.0 145.087845 34014.0 146.096527 7345.0 153.069458 66146.0 154.06485 434906.0 155.072678 1945045.0 156.080917 4060.0 157.088348 58058.0 158.096176 1182529.0 160.075424 5585.0 160.111801 94059.0 168.080566 42747.0 169.088333 65220.0 169.523743 10931.0 170.09613 7569504.0 170.670013 12244.0 172.097122 30940.0 172.112198 17448.0 185.107056 58984.0 186.113556 63118.0 187.123016 45427.0 195.091553 17270.0 198.078232 67871.0 198.125961 4578.0 213.101746 202463.0 215.117569 4244.0 230.116409 29897.0 231.111404 32302.0 259.143524 1890205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116982 PEPMASS=258.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 8-methyl-1,2,3,4-tetrahydropyridino[4,3-b]indole-2-carboxylate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1 INCHI=InChI=1S/C15H18N2O2/c1-3-19-15(18)17-7-6-14-12(9-17)11-8-10(2)4-5-13(11)16-14/h4-5,8,16H,3,6-7,9H2,1-2H3 INCHIAUX=HSVKCHIAGOIUCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116982 SCANS=14548 58.06525 3645.0 67.521667 3220.0 72.555237 2515.0 82.387741 2713.0 120.081429 2724.0 121.084038 4873.0 132.079727 19472.0 133.084076 13293.0 143.072495 3765.0 144.07988 3762.0 145.084503 2878.0 156.081116 4053.0 157.08847 135518.0 158.096268 159994.0 159.062225 2659.0 159.099686 105288.0 168.08046 19811.0 169.083618 11647.0 170.082413 5550.0 170.096161 12490.0 171.086472 6020.0 184.095337 12647.0 185.107117 860860.0 186.110535 567253.0 186.125183 8061.0 201.102539 3257.0 229.096863 1163502.0 230.100037 381808.0 257.127502 11233.0 258.131561 585544.0 328.449493 2847.0 399.819 2921.0 543.032715 2697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116983 PEPMASS=308.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-cyclopentylethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCC2CCCC2)cc(OC)c1OC INCHI=InChI=1S/C17H25NO4/c1-20-14-10-13(11-15(21-2)16(14)22-3)17(19)18-9-8-12-6-4-5-7-12/h10-12H,4-9H2,1-3H3,(H,18,19) INCHIAUX=KZVHZCODZIRMNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116983 SCANS=14549 53.039139 23911.0 53.689838 3093.0 55.054699 352592.0 65.038986 34423.0 67.054573 37914.0 69.070221 151801.0 69.074562 4010.0 73.962357 3347.0 79.054573 36138.0 81.033669 14710.0 81.070168 44849.0 89.000877 2996.0 91.054291 17813.0 91.071487 3740.0 92.388023 3655.0 93.033417 34606.0 93.069603 4992.0 94.041328 15136.0 95.049187 6552.0 95.085564 141513.0 96.057068 12204.0 97.101082 79141.0 107.048759 14776.0 108.056931 4257.0 109.028267 12263.0 109.064774 111452.0 110.035851 3891.0 111.043983 35988.0 111.080544 3568.0 122.036163 20935.0 123.044083 24790.0 124.051987 56127.0 125.059502 18295.0 126.066833 3459.0 133.698044 3425.0 135.043884 13266.0 137.059601 52879.0 138.067398 223923.0 139.038849 398475.0 139.075058 68354.0 141.018509 3715.0 150.6922 3612.0 151.039322 4239.0 152.046677 59182.0 153.054214 18369.0 153.569138 5279.0 154.062271 3577272.0 156.041153 12207.0 169.085693 756518.0 182.310394 3150.0 184.037079 3468.0 185.080704 3763.0 195.064926 405167.0 293.162323 3872.0 308.184906 2644979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116984 PEPMASS=330.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-cyclopentylethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCC2CCCC2)cc(OC)c1OC INCHI=InChI=1S/C17H25NO4/c1-20-14-10-13(11-15(21-2)16(14)22-3)17(19)18-9-8-12-6-4-5-7-12/h10-12H,4-9H2,1-3H3,(H,18,19) INCHIAUX=KZVHZCODZIRMNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116984 SCANS=14550 52.087269 2460.0 98.984253 23321.0 105.033447 5501.0 118.667213 3461.0 243.165527 2409.0 330.166687 407070.0 348.176941 26299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116985 PEPMASS=342.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-cyclopentylethyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCC2CCCC2)cc(OC)c1OC INCHI=InChI=1S/C17H25NO4/c1-20-14-10-13(11-15(21-2)16(14)22-3)17(19)18-9-8-12-6-4-5-7-12/h10-12H,4-9H2,1-3H3,(H,18,19) INCHIAUX=KZVHZCODZIRMNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116985 SCANS=14551 82.421608 3091.0 82.426666 2446.0 83.90844 2517.0 87.13308 2111.0 92.407303 3152.0 101.882828 2560.0 136.25209 2351.0 191.455032 2086.0 263.920532 2354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116986 PEPMASS=360.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1N=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H21NO6/c1-5-26-19(22)13-8-6-7-9-14(13)20-18(21)12-10-15(23-2)17(25-4)16(11-12)24-3/h6-11H,5H2,1-4H3,(H,20,21) INCHIAUX=OHHVZJHQGLDEJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116986 SCANS=14552 50.015671 4177.0 51.023472 6401.0 51.839321 2936.0 52.967491 3291.0 52.970459 2753.0 53.03907 76752.0 54.475552 2957.0 55.018551 7529.0 55.054829 6765.0 55.793331 3221.0 57.034 3323.0 64.073959 3753.0 65.038986 89257.0 66.046837 36630.0 67.018097 4744.0 67.054672 36515.0 68.025948 13206.0 68.997551 17087.0 69.033768 26991.0 71.01329 6595.0 71.04953 20465.0 75.044403 29764.0 77.03894 16975.0 78.04673 22479.0 79.054512 515133.0 81.03373 404413.0 81.070137 235667.0 82.041763 6600.0 82.418549 3464.0 83.049316 25660.0 85.028618 19993.0 91.054268 30680.0 91.346397 2915.0 92.025848 15978.0 92.390137 3213.0 93.033737 43571.0 94.019569 4469.0 94.041443 80946.0 95.049217 126827.0 96.057022 261077.0 97.028351 5824.0 97.064873 4253.0 98.03627 4896.0 99.043953 8411.0 105.033577 12518.0 105.044617 16321.0 106.041237 13310.0 107.012756 21293.0 107.049278 49843.0 108.056976 93600.0 109.028374 82127.0 109.064789 346017.0 111.043968 13365.0 111.080338 92601.0 111.088203 6386.0 113.023232 54033.0 113.059624 81573.0 119.085533 32148.0 121.028343 71158.0 121.064621 5772.0 122.03611 360218.0 123.044128 35373.0 124.051842 586786.0 125.059792 17266.0 127.039162 19093.0 128.046722 101718.0 135.044312 14935.0 137.02327 152098.0 139.075287 795268.0 140.047333 6230.0 141.018219 95796.0 141.055206 5877.0 143.070297 33980.0 146.023438 18759.0 151.038681 143747.0 152.046677 1124670.0 155.034653 14434.0 156.041473 178880.0 156.05545 7218.0 162.031006 4804.0 166.028549 4329.0 167.033737 6980.0 167.069977 15456.0 170.056763 14173.0 171.066452 3964.0 180.041946 17219.0 184.036575 93243.0 185.081009 70054.0 195.065063 7566234.0 196.06842 23898.0 227.611618 4500.0 314.102203 38930.0 360.362274 17431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116987 PEPMASS=382.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1N=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H21NO6/c1-5-26-19(22)13-8-6-7-9-14(13)20-18(21)12-10-15(23-2)17(25-4)16(11-12)24-3/h6-11H,5H2,1-4H3,(H,20,21) INCHIAUX=OHHVZJHQGLDEJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116987 SCANS=14553 51.63163 2355.0 62.060181 2958.0 99.200363 2533.0 195.064148 3094.0 210.324326 4896.0 210.34491 3063.0 303.205139 3067.0 354.093872 5859.0 367.102142 4085.0 382.12561 3980630.0 384.070251 3116.0 400.136627 4215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116988 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pinocembrine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 INCHIAUX=URFCJEUYXNAHFI-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116988 SCANS=14554 53.029251 4477.0 57.03413 6464.0 59.013458 17380.0 63.019718 9010.0 63.02364 645854.0 65.002937 823635.0 67.018623 35479.0 68.99791 78892.0 72.277817 3974.0 79.018707 5506.0 80.026802 24404.0 81.03447 6191.0 83.013779 761113.0 93.034637 4111.0 95.014023 41067.0 101.039902 19096.0 107.01403 1151581.0 108.021851 124897.0 108.993271 7480.0 109.029648 15369.0 115.055603 23995.0 117.035103 39222.0 117.070976 21723.0 120.022209 18291.0 123.009064 89804.0 125.02449 66551.0 126.977097 4144.0 127.055977 31018.0 130.042725 35944.0 133.030045 52780.0 136.016586 114485.0 141.070999 115847.0 143.050125 31702.0 145.066055 819056.0 151.003815 1235978.0 152.011383 6602.0 155.087219 23131.0 157.065948 26998.0 158.951019 31751.0 163.004044 21186.0 164.011749 134483.0 164.027191 4374.0 165.070755 14060.0 167.051163 6443.0 167.087234 23964.0 169.014389 83231.0 169.066132 372955.0 171.045334 906849.0 172.053162 260321.0 177.019089 34527.0 181.065857 8750.0 182.074203 7393.0 183.081558 120714.0 184.957443 4011.0 185.060974 332246.0 187.076553 266437.0 193.048782 4183.0 193.065948 30206.0 195.045792 4865.0 196.001465 78221.0 196.053589 6376.0 199.076233 4647.0 208.249115 16652.0 209.06134 9268.0 211.076767 351456.0 213.055954 1074981.0 216.922638 20854.0 218.916641 4702.0 227.071503 97595.0 236.931549 5091.0 255.066605 8586719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116989 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pinocembrine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 INCHIAUX=URFCJEUYXNAHFI-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116989 SCANS=14555 55.018311 3114.0 57.691589 2833.0 59.376831 2777.0 67.018219 116106.0 67.022072 6002.0 68.997437 68345.0 69.001427 3905.0 69.033821 56152.0 69.909416 3270.0 77.038948 7468.0 79.017998 3776.0 79.054497 162167.0 81.033318 10639.0 83.013008 14947.0 85.027893 2905.0 91.054337 137352.0 91.060791 5549.0 94.132446 3058.0 95.049049 16676.0 97.028198 31562.0 102.046257 3258.0 103.054161 1223580.0 105.033577 24473.0 105.069946 19861.0 107.049019 152217.0 110.467216 3691.0 111.007713 29814.0 117.069847 17754.0 123.04406 78700.0 125.022797 5380.0 127.039047 7697.0 129.017761 5589.0 131.049149 2043568.0 132.33345 3437.0 141.069351 11317.0 145.064407 39041.0 147.080139 16329.0 151.038834 116195.0 153.018173 4933751.0 165.069809 6040.0 166.025452 4202.0 169.064636 6928.0 171.028915 65976.0 173.059677 115333.0 179.033676 55288.0 191.070374 23030.0 208.589432 3079.0 215.070389 47892.0 239.069794 32625.0 257.080475 4115564.0 260.224823 3359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116990 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pinocembrine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-7,13,16-17H,8H2/t13-/m1/s1 INCHIAUX=URFCJEUYXNAHFI-CYBMUJFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116990 SCANS=14556 60.611519 2579.0 60.928848 2142.0 83.64415 2700.0 91.564857 2550.0 92.371323 3010.0 104.278999 2886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116991 PEPMASS=305.152 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BERBAMINE CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116991 SCANS=14557 50.973469 31724.0 51.816761 35549.0 53.039051 47771.0 55.33226 34882.0 56.049919 78000.0 57.05751 56758.0 58.065491 175190.0 65.039017 75317.0 67.054459 239165.0 79.054428 535020.0 80.062012 58267.0 81.033577 197216.0 91.048233 65953.0 91.054237 1232888.0 93.069977 59838.0 94.041267 217882.0 95.049141 657976.0 96.486458 35408.0 99.0438 161420.0 103.05407 1556953.0 104.272057 43444.0 105.033371 84109.0 105.069832 496641.0 107.048981 2680168.0 108.049667 47709.0 108.056976 1362393.0 109.028267 270849.0 109.065392 49762.0 115.045937 41944.0 115.054237 571254.0 116.061813 169921.0 117.069687 644460.0 117.468971 38264.0 119.048859 287492.0 119.085632 49904.0 120.056763 217778.0 121.064728 634650.0 122.036057 81588.0 123.043793 956508.0 125.059189 51300.0 127.039001 49090.0 128.062119 280976.0 129.069565 281296.0 130.040649 82609.0 131.049103 1893042.0 131.07222 72216.0 131.085251 71977.0 132.057587 262111.0 132.080597 463243.0 133.064484 673880.0 133.088104 188418.0 135.043808 234400.0 135.080414 261874.0 136.051392 47923.0 137.059555 1762147.0 139.074738 41741.0 139.238007 32028.0 141.070755 49279.0 142.077438 56117.0 143.049576 362567.0 143.085434 52118.0 144.056946 448517.0 144.0802 209259.0 145.05275 62322.0 145.064728 1299773.0 145.088104 183812.0 146.060165 69427.0 146.072327 412962.0 146.096313 259304.0 147.043579 209847.0 147.068054 56479.0 147.07988 423610.0 147.101364 47615.0 148.051086 134552.0 148.075348 200450.0 149.058975 199014.0 149.082916 143701.0 150.067322 59654.0 150.091415 68961.0 151.075195 705922.0 151.266846 35400.0 152.061676 56720.0 153.055298 46724.0 153.06929 61551.0 155.084518 36376.0 156.044464 46082.0 157.064606 154619.0 158.058029 58129.0 158.072479 1238580.0 159.043747 60516.0 159.066452 67705.0 159.079834 311512.0 159.104202 66908.0 160.051346 176060.0 160.07547 1413463.0 160.088791 98405.0 161.059967 642406.0 161.083008 739073.0 162.066833 194551.0 162.090729 476147.0 163.061584 58514.0 163.075287 911597.0 163.099182 43108.0 164.069931 151325.0 165.069412 201180.0 165.091064 146909.0 167.069412 146770.0 167.084854 250071.0 169.065018 42282.0 169.080872 79922.0 170.581085 53314.0 171.079727 158492.0 172.074463 76092.0 173.05957 926294.0 173.077438 53539.0 173.08316 52321.0 174.067123 245305.0 174.091064 1930685.0 175.061081 71709.0 175.079391 1113966.0 175.098419 742392.0 175.581635 46106.0 176.067841 368803.0 176.08638 361773.0 176.106079 427282.0 177.053467 38818.0 177.077301 326765.0 177.092712 71570.0 177.107498 42472.0 178.087677 525981.0 179.086044 309391.0 181.064255 249387.0 181.082977 108544.0 181.101379 127240.0 182.072235 90362.0 182.089691 46732.0 183.079071 198422.0 185.061249 37668.0 185.095749 155060.0 187.099228 87135.0 188.083145 2239101.0 188.103882 140661.0 189.054855 38395.0 189.076492 203125.0 189.093475 43104.0 190.086121 1625445.0 190.591385 39423.0 191.069443 168138.0 191.09259 615214.0 192.065475 82440.0 192.102142 1292000.0 193.07106 49200.0 193.102859 84733.0 194.071655 312888.0 195.080078 679211.0 196.087799 195361.0 197.059921 306900.0 197.094589 183329.0 198.068359 81501.0 198.101364 1591538.0 198.602982 159736.0 199.075012 952909.0 200.080719 84152.0 202.086136 67727.0 203.089966 61235.0 204.065231 140404.0 204.101791 894376.0 205.065323 164932.0 205.084671 68657.0 205.106308 155851.0 206.081375 945584.0 206.116852 194582.0 207.080063 613992.0 208.087784 436596.0 209.059723 67336.0 209.095673 588721.0 210.066818 299278.0 210.103287 71325.0 211.075089 857371.0 211.110168 48169.0 212.081635 185768.0 213.090851 1090201.0 214.093231 78921.0 215.603088 51203.0 219.080765 515871.0 220.093781 324939.0 220.596588 50664.0 221.05899 203868.0 221.09552 384118.0 221.585953 52138.0 222.067139 169192.0 222.103577 413025.0 223.074966 672154.0 223.111252 212114.0 224.083298 585108.0 224.118393 233058.0 225.090607 789822.0 226.096039 84707.0 227.10585 254171.0 228.107666 179105.0 228.593292 58741.0 230.100494 71258.0 233.059555 61681.0 233.094574 68878.0 234.06636 89551.0 234.104218 149134.0 235.074982 459208.0 235.111008 63887.0 236.082291 291499.0 236.119781 91164.0 237.090317 1008889.0 238.062607 51319.0 238.097809 500797.0 239.06926 232663.0 239.106934 420431.0 240.077744 74590.0 240.113144 185958.0 241.085602 163349.0 241.110931 82206.0 247.073853 84098.0 248.082138 178992.0 249.059204 58158.0 249.08992 350539.0 250.06604 61117.0 250.097687 353946.0 251.070328 181258.0 251.105789 251265.0 252.076309 89517.0 252.112747 62314.0 253.084702 452222.0 253.121185 50477.0 254.091705 175342.0 255.067596 58832.0 255.101852 187801.0 261.089508 67139.0 263.105499 61682.0 264.076874 152930.0 265.085052 552114.0 266.091583 147724.0 266.604401 61320.0 267.100128 450897.0 268.108673 215975.0 269.082062 134363.0 269.116821 293098.0 271.095642 53143.0 274.109863 182751.0 274.606964 57765.0 275.110657 55946.0 277.084961 80942.0 278.090363 42640.0 279.100037 385294.0 280.108154 723787.0 281.07959 182732.0 281.112793 281091.0 282.123505 176724.0 283.094788 79767.0 283.629791 240938.0 283.664703 46934.0 285.111176 76885.0 287.103424 56399.0 289.124329 44955.0 289.6297 3973782.0 290.131927 770457.0 290.639008 690974.0 291.138824 167662.0 295.097229 191180.0 296.102692 170609.0 297.111847 55586.0 297.640381 273780.0 301.120331 49079.0 303.767273 63039.0 305.15094 87856840.0 305.652527 16512626.0 306.542542 43913.0 308.128418 78465.0 310.100098 36731.0 313.122467 45952.0 320.127716 499147.0 322.145538 47419.0 323.129181 57875.0 325.664764 164913.0 326.168427 48998.0 327.102661 53772.0 329.116364 44607.0 336.11676 68199.0 337.153839 64334.0 340.152161 172281.0 341.116455 88299.0 342.121918 57416.0 343.133148 77934.0 345.106262 53188.0 350.136017 299041.0 351.138245 54082.0 353.116028 82450.0 355.132477 84671.0 357.10849 67132.0 358.157806 59111.0 359.127441 62284.0 365.161377 61087.0 366.169769 254867.0 371.128601 53408.0 373.14444 56073.0 381.179596 177630.0 383.123749 47283.0 383.194519 67708.0 385.142609 211579.0 387.157837 86577.0 396.157532 174913.0 397.143188 79737.0 410.175049 463588.0 412.150696 338064.0 414.168884 67137.0 426.168579 69085.0 428.18576 303212.0 429.15744 64981.0 442.208984 100603.0 444.179535 241170.0 449.172699 55155.0 456.214996 206866.0 458.195374 162162.0 475.195587 79715.0 477.168549 156004.0 488.177856 47420.0 489.163452 257968.0 491.180786 59794.0 493.166748 52216.0 494.231262 80272.0 504.188843 267303.0 505.165558 83433.0 520.211121 742144.0 521.207886 42753.0 522.227112 71700.0 534.222595 56619.0 535.21344 208738.0 536.205872 145912.0 550.220825 172224.0 564.226318 53724.0 566.252625 4092564.0 567.256714 642284.0 609.292419 44811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116992 PEPMASS=305.152 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BERBAMINE CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116992 SCANS=14558 53.753159 2419.0 56.05006 3607.0 58.06551 2926.0 65.03907 4075.0 67.054527 14464.0 79.054558 22351.0 81.033859 5378.0 85.945793 3024.0 91.054291 54912.0 93.070374 4309.0 94.041367 32589.0 95.049156 44125.0 99.0439 5543.0 99.225853 2869.0 102.162308 3115.0 103.054062 21805.0 105.033363 4658.0 105.069908 24189.0 107.049187 129345.0 108.057411 35455.0 109.028427 12647.0 110.036331 3003.0 115.054268 32591.0 117.069633 17301.0 119.048897 15304.0 120.057739 4741.0 120.324677 2929.0 121.064789 32468.0 123.044167 54111.0 124.050743 3629.0 128.061996 16961.0 129.069901 20604.0 130.040497 3259.0 131.049347 38212.0 131.072876 3006.0 133.065018 29381.0 133.088425 12777.0 135.044128 5538.0 135.080063 5109.0 137.059372 6151.0 142.077499 3827.0 143.049789 27382.0 144.056778 17386.0 144.080795 11322.0 145.064789 41012.0 145.088531 11890.0 146.072388 46642.0 146.09613 22721.0 147.044022 5737.0 147.080078 12452.0 148.052292 4578.0 148.075256 13481.0 149.05928 13981.0 149.083389 3227.0 150.067612 3417.0 151.075211 18612.0 153.068741 3080.0 157.064423 12205.0 158.072754 98307.0 159.079208 13631.0 160.075439 13435.0 160.111801 5129.0 160.566422 3677.0 161.059708 22116.0 161.08313 15065.0 162.067871 6587.0 162.09111 59882.0 163.074997 13619.0 165.070419 5707.0 165.090897 11048.0 166.077637 4465.0 167.069641 15217.0 167.084656 10814.0 169.065262 5161.0 170.072067 4302.0 171.080658 12634.0 172.074112 3274.0 173.059006 29077.0 174.067261 4101.0 174.091324 67444.0 175.07991 27773.0 175.099121 26331.0 176.070358 19594.0 176.085419 4423.0 176.107361 29819.0 177.078018 31152.0 177.09317 4930.0 178.085754 5258.0 179.085876 11816.0 181.065765 5938.0 181.085052 10244.0 182.073044 4843.0 182.089874 5842.0 183.079758 14733.0 185.096222 10837.0 188.084167 47622.0 188.104889 5060.0 189.077377 5038.0 189.114075 5527.0 189.588959 5060.0 190.085968 88607.0 191.071594 7690.0 191.094254 84767.0 192.066116 4747.0 192.102081 22738.0 194.073074 12758.0 195.080322 26114.0 196.087921 4790.0 197.060211 7264.0 197.095276 14465.0 198.101639 48426.0 198.603714 4640.0 199.07518 55340.0 200.080841 4132.0 204.102173 23215.0 204.583786 4941.0 205.109665 5652.0 206.081879 9822.0 206.117859 4803.0 206.601959 3159.0 207.082031 17798.0 208.089127 7140.0 209.059631 3823.0 209.095566 21048.0 210.067352 6438.0 210.103607 11797.0 211.075256 48875.0 212.082321 12632.0 213.090881 68553.0 214.096161 4391.0 218.071976 4725.0 219.080231 17140.0 220.094482 6783.0 220.596283 21359.0 221.059891 6003.0 221.09668 23552.0 222.066971 12602.0 222.111908 24452.0 223.074951 25765.0 223.110748 6632.0 224.082474 16630.0 225.09079 40378.0 227.107208 25887.0 228.107422 4287.0 233.09642 6832.0 234.066177 5420.0 234.103882 5631.0 235.075089 23302.0 235.11322 5076.0 236.081863 11405.0 237.090897 43551.0 238.097046 23862.0 239.069885 14007.0 239.106415 14165.0 240.07608 4706.0 241.109756 3324.0 245.096207 3639.0 247.075821 4905.0 248.083923 4549.0 249.090363 25862.0 250.097244 21846.0 251.069321 5879.0 251.105988 18498.0 252.082275 4141.0 252.113495 5703.0 253.085022 24570.0 254.092606 12631.0 261.093201 3057.0 263.103943 4321.0 263.904663 6683.0 265.085999 16860.0 266.093323 7128.0 267.101227 12463.0 268.110229 3893.0 273.092377 3391.0 274.052307 3585.0 274.609436 3453.0 277.086914 3733.0 280.107422 6734.0 281.115234 4456.0 282.120148 3170.0 283.630859 5363.0 289.630432 138994.0 290.131958 21488.0 290.638031 32637.0 291.10083 6800.0 294.111176 3311.0 297.640228 5326.0 305.151337 3301842.0 305.652985 747876.0 308.128204 4805.0 320.128387 37718.0 322.139954 4954.0 326.133514 3879.0 329.115082 3732.0 334.141785 3628.0 335.128021 4867.0 336.121857 5766.0 337.155243 22510.0 343.131714 5810.0 350.140381 12784.0 352.109528 5812.0 359.125488 4481.0 366.168976 12451.0 368.17865 4607.0 383.195984 18310.0 410.172211 14747.0 412.155884 14204.0 426.170135 7132.0 428.18811 5844.0 477.173492 4893.0 489.166779 15129.0 491.181549 3440.0 504.181366 3865.0 505.165192 5103.0 520.206421 17213.0 535.211365 5367.0 536.208923 13797.0 550.216309 3981.0 566.253906 120051.0 567.261414 25782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116993 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BERBAMINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116993 SCANS=14559 56.049839 42528.0 57.057579 9389.0 58.065552 235808.0 61.31723 6559.0 63.366032 6708.0 65.039047 12443.0 69.708321 7080.0 74.06028 13401.0 79.054459 42197.0 81.033669 9246.0 82.065269 6983.0 91.054253 209433.0 93.070084 15732.0 93.950653 7762.0 95.049316 14017.0 99.044029 41695.0 103.054108 121415.0 104.061684 13174.0 105.033508 11487.0 105.069687 91876.0 107.048927 163141.0 108.056541 8981.0 108.080727 35450.0 109.028458 9855.0 109.064659 12401.0 115.054092 106835.0 116.061897 11134.0 117.056999 11165.0 117.069557 78858.0 118.040817 9888.0 118.064659 26605.0 119.04911 64707.0 119.085587 27969.0 120.057007 30648.0 121.064552 108739.0 122.036324 8933.0 123.044098 24951.0 128.061783 33428.0 129.069962 53118.0 130.065247 33087.0 131.049149 176434.0 131.060715 10807.0 131.062637 8782.0 131.072952 88810.0 131.084915 12066.0 132.057007 10990.0 132.080566 141080.0 133.05278 11296.0 133.064392 89895.0 133.088394 334344.0 134.060242 12522.0 135.044327 25035.0 135.080124 73937.0 136.075623 33302.0 137.05957 181692.0 139.075409 16786.0 141.069916 11664.0 143.048996 115236.0 143.072968 16861.0 144.056671 63275.0 144.080521 233946.0 145.064621 161541.0 145.087875 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11542.0 318.10968 56106.0 319.110443 10150.0 319.143951 53734.0 320.126587 297452.0 320.164032 11710.0 321.127808 11808.0 322.105194 73434.0 322.144714 114357.0 323.112183 118730.0 324.120636 61405.0 324.159882 12474.0 325.125153 15311.0 326.098541 8460.0 326.139252 45937.0 327.101654 15895.0 329.118256 16253.0 330.129089 11363.0 332.123901 28190.0 333.118317 61278.0 333.163177 15416.0 334.102631 16451.0 334.143066 90461.0 335.141205 289161.0 336.120209 77897.0 336.160461 7648.0 337.124176 38616.0 337.156219 50525.0 338.137238 292181.0 339.142731 9949.0 340.11084 17384.0 340.152924 134024.0 341.118042 40323.0 343.133484 14524.0 347.138123 94950.0 348.149628 105588.0 349.154663 329966.0 350.136536 246513.0 351.132904 135746.0 351.16452 14421.0 352.153473 55523.0 353.18808 59686.0 354.169037 36119.0 355.134674 28859.0 357.108215 22625.0 358.119385 11588.0 359.129822 14248.0 363.169891 295484.0 364.179199 146960.0 365.144073 138794.0 365.188202 50874.0 366.156769 146480.0 367.16507 34603.0 369.109253 10912.0 370.147858 11552.0 371.123413 24659.0 379.164734 55945.0 380.17337 13527.0 381.180054 1888222.0 383.197235 32570.0 384.15683 33493.0 385.142822 38205.0 386.172638 39910.0 395.194977 8699.0 396.156006 11802.0 398.178497 14918.0 402.1698 8216.0 412.156067 10288.0 414.171539 29071.0 416.184235 12076.0 426.167877 30700.0 428.18576 16886.0 447.15741 7236.0 456.185089 12070.0 458.161926 7160.0 460.189606 7499.0 471.22934 12178.0 477.170685 9125.0 488.183655 43136.0 489.171753 34232.0 490.181732 10259.0 491.176788 13654.0 500.177643 12012.0 502.199738 67002.0 503.185425 10546.0 504.187622 35785.0 505.166656 28778.0 513.193787 10373.0 514.198669 28899.0 516.178162 119867.0 517.18103 29024.0 518.196594 40818.0 520.211365 98509.0 530.194702 72958.0 531.207825 14888.0 532.212341 112918.0 534.228088 64164.0 536.203979 10766.0 546.228333 144452.0 547.210693 34107.0 548.209473 55440.0 550.22113 42334.0 552.23291 12344.0 562.219482 147557.0 563.252686 47502.0 564.230713 9120.0 566.251221 152686.0 577.27002 34653.0 578.253357 174480.0 580.270691 10460.0 593.264954 49878.0 594.269104 11827.0 607.288879 11615.0 608.281433 14526.0 609.294861 15716027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116994 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BERBAMINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m0/s1 INCHIAUX=DFOCUWZXJBAUSQ-URLMMPGGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116994 SCANS=14560 56.648849 3001.0 57.837311 3084.0 58.065609 42816.0 59.567879 3036.0 64.883743 3092.0 68.78614 2993.0 79.054817 5817.0 91.054314 34673.0 99.0439 3997.0 103.054642 3631.0 104.277184 4310.0 105.033577 4072.0 105.070122 15380.0 107.049103 21629.0 115.054497 5042.0 117.069847 4796.0 119.049057 5931.0 119.149368 3234.0 121.064812 14986.0 129.070084 6047.0 131.049362 5807.0 131.073578 4508.0 132.081375 7605.0 133.064987 7656.0 133.088516 17724.0 135.080612 4179.0 136.076187 3369.0 137.05986 3957.0 144.057007 4795.0 144.081131 14903.0 145.064682 18366.0 145.08847 12979.0 146.060501 6646.0 146.073929 4961.0 146.096375 58790.0 147.080139 4219.0 148.075882 20301.0 149.083298 5098.0 151.075348 7177.0 159.080597 13734.0 159.103851 5059.0 160.076004 37112.0 161.060379 4270.0 161.083923 28839.0 162.091217 45921.0 163.076355 4017.0 165.069382 3806.0 167.070312 7567.0 167.08493 4511.0 171.080566 4966.0 172.075302 12953.0 174.074036 7709.0 174.091248 235760.0 175.078201 4046.0 175.099304 36707.0 176.069687 22245.0 176.107071 65728.0 177.07782 31574.0 178.085678 16083.0 179.08606 5417.0 181.065445 5060.0 187.062515 5582.0 188.070969 4841.0 188.107056 12453.0 189.0784 12897.0 190.086105 51614.0 191.094147 19803.0 192.101624 36135.0 194.071884 3973.0 195.080795 12309.0 197.095276 3936.0 199.07518 49095.0 202.085419 5146.0 204.066162 7601.0 204.101532 39937.0 205.074341 5213.0 206.080536 18787.0 206.118103 17017.0 207.08461 5848.0 208.090012 5266.0 209.095779 6483.0 210.001968 5971.0 211.074585 26384.0 213.091171 32881.0 219.082123 5357.0 220.09613 7947.0 221.05899 3901.0 221.096405 6140.0 222.11142 18675.0 223.075836 13353.0 224.081985 5373.0 225.091019 38557.0 227.107178 12942.0 231.081192 5309.0 234.067688 6772.0 235.075531 7284.0 236.083893 6005.0 237.089981 22910.0 238.098083 6640.0 239.10759 5350.0 249.091629 13085.0 250.097977 7702.0 251.070007 3940.0 251.106674 6842.0 253.086258 5478.0 254.117981 4001.0 263.103638 3546.0 264.227722 3417.0 265.085663 15039.0 279.102295 3042.0 280.107513 5754.0 281.117126 5403.0 293.107605 3938.0 294.114014 13756.0 306.110382 4752.0 307.121429 4724.0 308.127319 18193.0 318.110626 4040.0 319.147675 3289.0 320.128052 14811.0 322.143372 6700.0 323.115173 3770.0 324.119263 3744.0 326.137543 4835.0 335.137329 25041.0 336.122894 5946.0 338.139832 18604.0 340.151794 22284.0 341.115448 3469.0 347.138245 4268.0 348.152252 4832.0 349.154846 20581.0 350.137634 17620.0 351.131256 4796.0 351.173523 6328.0 352.15094 4263.0 354.169098 5869.0 363.169861 6850.0 365.151276 12739.0 366.162598 4601.0 381.180634 75346.0 416.617065 3864.0 504.185608 3667.0 520.206726 6161.0 522.230469 4049.0 532.212463 18169.0 550.220215 6455.0 563.250732 6054.0 566.25 18473.0 578.253296 17967.0 609.295288 1545335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116995 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-acetylbenzimidazolyl)-N-(2-phenoxyethyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1nc2ccccc2n1CC(O)=NCCOc1ccccc1 INCHI=InChI=1S/C19H19N3O3/c1-14(23)19-21-16-9-5-6-10-17(16)22(19)13-18(24)20-11-12-25-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,24) INCHIAUX=VOBSJNWCSQJXKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116995 SCANS=14561 50.142441 17079.0 50.46666 18188.0 56.050018 180305.0 57.057812 274597.0 58.60199 18886.0 72.044739 155436.0 73.950523 24954.0 77.038986 29695.0 79.054497 150465.0 84.044647 39234.0 85.052498 219561.0 91.054459 179145.0 92.049149 23642.0 93.070007 280567.0 95.04937 42849.0 103.054024 98429.0 104.049454 701235.0 104.280487 28274.0 105.069763 323150.0 106.064888 139937.0 107.049156 312110.0 117.0569 42595.0 119.060417 10061717.0 121.064934 453655.0 126.054787 76698.0 130.053253 32494.0 131.06041 34913080.0 132.068161 4747400.0 132.077621 109013.0 133.064499 142895.0 133.076141 232280.0 136.075775 204285.0 138.091248 29036.0 140.633652 17658.0 143.060257 118179.0 145.075897 156491.0 146.084457 137434.0 148.063553 28279.0 150.091095 76687.0 157.075836 82198.0 157.961884 25519.0 158.070892 143918.0 159.055222 1745591.0 159.078339 44462.0 161.070862 1332028.0 163.050156 21360.0 164.057983 1251765.0 172.062576 32002.0 172.087692 34547.0 173.070953 9758111.0 173.51535 23842.0 174.078644 181543.0 174.102615 44868.0 175.086517 80972.0 177.065735 1143838.0 178.08548 29843.0 187.074112 279315.0 198.102356 75111.0 200.082733 42770.0 201.065842 1962540.0 202.097397 6640717.0 213.07399 24935.0 220.097183 78932.0 223.481674 17133.0 226.09761 176169.0 244.107834 2212961.0 273.859711 21309.0 296.138977 6904521.0 320.139404 292554.0 338.149445 28867740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116996 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-acetylbenzimidazolyl)-N-(2-phenoxyethyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1nc2ccccc2n1CC(O)=NCCOc1ccccc1 INCHI=InChI=1S/C19H19N3O3/c1-14(23)19-21-16-9-5-6-10-17(16)22(19)13-18(24)20-11-12-25-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,24) INCHIAUX=VOBSJNWCSQJXKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116996 SCANS=14562 53.101479 2362.0 68.235153 2593.0 68.815613 2175.0 82.392853 2693.0 85.348228 2241.0 117.517792 2434.0 119.717697 2515.0 148.943146 2428.0 237.224411 2697.0 318.119598 4573.0 360.131561 842941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116997 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-acetylbenzimidazolyl)-N-(2-phenoxyethyl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1nc2ccccc2n1CC(O)=NCCOc1ccccc1 INCHI=InChI=1S/C19H19N3O3/c1-14(23)19-21-16-9-5-6-10-17(16)22(19)13-18(24)20-11-12-25-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,24) INCHIAUX=VOBSJNWCSQJXKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116997 SCANS=14563 64.432861 2014.0 92.378571 3053.0 93.034393 711346.0 131.994644 2733.0 137.698212 2537.0 242.093292 4586.0 276.4133 2798.0 300.882294 2567.0 307.547363 2662.0 336.134491 49349.0 363.278137 2608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116998 PEPMASS=336.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-acetylbenzimidazolyl)-N-(2-phenoxyethyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1nc2ccccc2n1CC(O)=NCCOc1ccccc1 INCHI=InChI=1S/C19H19N3O3/c1-14(23)19-21-16-9-5-6-10-17(16)22(19)13-18(24)20-11-12-25-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,20,24) INCHIAUX=VOBSJNWCSQJXKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116998 SCANS=14564 53.636162 2685.0 56.887959 3264.0 65.039291 17800.0 68.438927 3030.0 92.971092 11246.0 93.034447 6139134.0 93.094597 6408.0 117.045937 38890.0 131.061798 27859.0 157.973801 3279.0 159.056137 11861.0 173.071808 5890.0 199.05069 29880.0 212.082458 10293.0 242.092636 32629.0 289.938477 3215.0 327.231506 4048.0 334.590576 2910.0 336.136322 14737.0 356.155151 2738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010116999 PEPMASS=314.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzothiazol-2-yl-6-chlorochromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Cl)cc2cc1-c1nc2ccccc2s1 INCHI=InChI=1S/C16H8ClNO2S/c17-10-5-6-13-9(7-10)8-11(16(19)20-13)15-18-12-3-1-2-4-14(12)21-15/h1-8H INCHIAUX=JNINPWQDPPMJQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010116999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010116999 SCANS=14565 56.96521 3217.0 65.039017 18599.0 65.674393 3073.0 73.943932 3332.0 84.959763 17336.0 90.584572 3050.0 109.010727 249039.0 123.000252 3207.0 182.966522 19597.0 220.808456 3169.0 222.037521 30408.0 223.044998 1814606.0 223.354843 4054.0 226.03215 11874.0 234.038315 7134.0 235.044418 43149.0 250.032074 72783.0 251.03981 595024.0 253.029114 6448.0 257.005859 130276.0 258.013245 75785.0 270.013489 133676.0 279.035156 12893.0 281.023376 81481.0 282.031586 13451.0 284.998505 3831.0 286.008606 1176310.0 312.563171 4809.0 314.003448 4743027.0 314.237671 31074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117000 PEPMASS=335.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzothiazol-2-yl-6-chlorochromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Cl)cc2cc1-c1nc2ccccc2s1 INCHI=InChI=1S/C16H8ClNO2S/c17-10-5-6-13-9(7-10)8-11(16(19)20-13)15-18-12-3-1-2-4-14(12)21-15/h1-8H INCHIAUX=JNINPWQDPPMJQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117000 SCANS=14566 56.028351 2003.0 64.35527 2055.0 103.771584 2354.0 104.273087 2240.0 115.043961 2633.0 146.115311 2635.0 215.03334 2256.0 253.270233 2553.0 335.985657 125394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117001 PEPMASS=318.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(2-methyl(3-furyl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)c3ccoc3C)c1OC)C(=O)OC2 INCHI=InChI=1S/C16H15NO6/c1-8-10(4-5-22-8)15(18)17-13-12-9(7-23-16(12)19)6-11(20-2)14(13)21-3/h4-6H,7H2,1-3H3,(H,17,18) INCHIAUX=PFHYNRPYBYAIBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117001 SCANS=14567 53.03915 18937.0 56.118912 2694.0 65.820396 3033.0 67.018242 31131.0 81.033669 28743.0 91.297829 2933.0 92.368797 3941.0 93.780609 3422.0 104.277687 3903.0 109.028458 10213844.0 133.924149 3482.0 300.087189 14501.0 318.096741 145968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117002 PEPMASS=340.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(2-methyl(3-furyl))carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)c3ccoc3C)c1OC)C(=O)OC2 INCHI=InChI=1S/C16H15NO6/c1-8-10(4-5-22-8)15(18)17-13-12-9(7-23-16(12)19)6-11(20-2)14(13)21-3/h4-6H,7H2,1-3H3,(H,17,18) INCHIAUX=PFHYNRPYBYAIBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117002 SCANS=14568 50.37281 2098.0 61.191551 2279.0 63.504261 2735.0 73.955872 3300.0 81.905182 2409.0 88.936363 2359.0 118.468582 2453.0 136.21286 2785.0 174.134598 2315.0 198.600891 2713.0 244.752533 2953.0 340.078766 1791101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117003 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2O)c1OC INCHI=InChI=1S/C17H14O5/c1-20-13-9-5-7-11(16(13)21-2)17-15(19)14(18)10-6-3-4-8-12(10)22-17/h3-9,19H,1-2H3 INCHIAUX=KEUIFZDBIBQKJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117003 SCANS=14569 53.039021 14524.0 62.35556 2541.0 65.038902 6082.0 79.05439 27684.0 80.841331 3014.0 81.070251 10163.0 90.046547 3058.0 91.054123 15631.0 94.041077 5083.0 95.048973 17583.0 101.32193 2488.0 105.033501 76957.0 107.049088 263757.0 109.064697 15310.0 118.041397 14513.0 121.028313 226009.0 122.036003 10843.0 123.043892 28447.0 131.462296 2546.0 133.028427 50856.0 134.036209 10036.0 135.044037 47935.0 136.05162 18040.0 137.059586 273129.0 138.067505 70972.0 146.036118 66978.0 149.024017 3520.0 150.030853 3054.0 151.038544 17016.0 151.074646 3712.0 153.069778 5877.0 162.031158 13292.0 163.038696 12918.0 164.046387 3832.0 165.054306 37217.0 165.06955 19308.0 168.057098 4092.0 169.065369 3652.0 171.042923 3480.0 181.064575 53793.0 182.072723 3542.0 183.080856 5850.0 185.059311 11244.0 193.064926 5033.0 196.051163 22150.0 197.059555 13395.0 199.075226 3559.0 200.083221 2596.0 209.05928 44377.0 210.066406 51718.0 211.075256 37587.0 212.082458 3769.0 213.054657 22937.0 221.058685 10209.0 224.046127 5492.0 225.054108 12785.0 237.054367 81219.0 238.062027 167896.0 239.069916 77069.0 240.077332 19047.0 241.049225 54931.0 243.101349 25938.0 249.053757 16240.0 253.048706 15664.0 255.064514 44878.0 256.072021 19665.0 265.049194 352053.0 266.056976 202339.0 267.064667 56485.0 269.043823 29862.0 270.051208 3645.0 283.025909 3137.0 283.059662 74277.0 284.066925 45215.0 299.090759 1303972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117004 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccccc3c(=O)c2O)c1OC INCHI=InChI=1S/C17H14O5/c1-20-13-9-5-7-11(16(13)21-2)17-15(19)14(18)10-6-3-4-8-12(10)22-17/h3-9,19H,1-2H3 INCHIAUX=KEUIFZDBIBQKJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117004 SCANS=14570 58.836071 2557.0 75.522614 2112.0 92.391777 3671.0 184.52063 2484.0 209.23114 2208.0 306.050385 4529.0 321.072845 1306200.0 339.082092 3464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117005 PEPMASS=355.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC677240 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)C=Cc2ccc(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C21H22O5/c1-23-18-11-7-15(20(13-18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)14-21(16)26-4/h5-14H,1-4H3/b9-5+,10-6+ INCHIAUX=KSZJPQHIPKEEMF-NXZHAISVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117005 SCANS=14571 51.94038 3442.0 53.039051 5853.0 53.404781 3626.0 55.018242 45115.0 57.033951 4614.0 65.038887 13741.0 66.746277 3512.0 67.054443 4515.0 68.997467 3942.0 69.03392 3951.0 73.958321 3799.0 77.038757 4859.0 78.046303 4952.0 79.054443 166073.0 81.033623 20289.0 82.400848 3621.0 83.773499 3540.0 91.054237 161413.0 92.061699 4552.0 92.381348 3673.0 93.069839 4006.0 95.048943 14658.0 95.085579 3668.0 96.181221 4419.0 102.046516 8190.0 103.054047 282280.0 104.061523 5641.0 105.033028 6097.0 105.069733 542701.0 106.041389 4777.0 107.048973 68796.0 107.085289 8159.0 108.056931 4715.0 109.064659 22169.0 115.054008 66688.0 116.061707 19914.0 117.069656 29931.0 118.041069 9088.0 119.049049 24735.0 120.056686 100857.0 121.064613 322862.0 123.080551 6705.0 124.051743 16902.0 128.061874 37799.0 129.069611 71100.0 130.040619 27101.0 131.048889 53917.0 131.08519 7560.0 132.056839 42117.0 133.028107 225387.0 133.06485 37262.0 134.072708 4310.0 135.080215 577573.0 136.051422 9057.0 137.059509 253054.0 138.067383 8994.0 139.075058 95327.0 141.069702 4003.0 143.048538 27477.0 144.056671 75746.0 145.06459 143962.0 146.072388 43775.0 147.0439 16062.0 147.080383 20612.0 148.05162 2685150.0 149.059616 56143.0 149.071152 7084.0 151.03862 8694.0 151.075073 485415.0 155.060608 4788.0 156.056473 5006.0 157.064789 16251.0 157.980591 4626.0 158.0578 7248.0 158.072388 160635.0 159.043976 85151.0 159.080231 93637.0 160.051682 19249.0 160.086975 3970.0 161.059525 100101.0 161.09584 17630.0 162.067596 18406.0 163.074951 294676.0 164.083344 19274.0 165.054489 67025.0 165.090744 21696.0 167.07016 56668.0 171.044357 5273.0 171.079941 8944.0 172.052094 3947.0 173.059738 21102.0 174.067215 395501.0 175.057434 10029.0 175.075058 496869.0 176.046509 2544809.0 177.054611 5531.0 177.090515 57365.0 184.0522 5070.0 185.059143 24659.0 186.067032 70990.0 187.038498 14973.0 187.074814 24803.0 188.08313 16508.0 189.090607 434461.0 191.069901 2947690.0 199.074829 4357.0 201.054779 14247.0 202.062027 80404.0 202.081863 6105.0 209.15274 7525.0 217.08548 2206909.0 218.868149 8771.0 235.073654 7244.0 237.091064 6115.0 239.106216 21278.0 241.086548 6899.0 245.932892 4116.0 248.082428 3707.0 249.092041 7614.0 251.06955 7310.0 251.106445 16971.0 254.094315 7328.0 255.101379 18472.0 257.117462 14717.0 265.085846 20576.0 266.093048 16643.0 267.100861 148335.0 269.115997 7918.0 279.100983 4803.0 281.115356 33963.0 282.089417 10059.0 282.123688 74128.0 283.095551 51319.0 287.127838 4433.0 291.100128 15829.0 293.079987 7606.0 294.086823 6782.0 297.111298 47107.0 298.118988 8888.0 300.135468 22095.0 305.11554 5336.0 307.095856 22993.0 308.899292 6110.0 309.110992 76149.0 309.147003 6711.0 312.136566 6555.0 313.142609 311671.0 323.126617 33456.0 327.157928 70866.0 337.143768 6596.0 340.129608 21610.0 355.153046 3701711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117006 PEPMASS=377.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC677240 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)C=Cc2ccc(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C21H22O5/c1-23-18-11-7-15(20(13-18)25-3)5-9-17(22)10-6-16-8-12-19(24-2)14-21(16)26-4/h5-14H,1-4H3/b9-5+,10-6+ INCHIAUX=KSZJPQHIPKEEMF-NXZHAISVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117006 SCANS=14572 66.823647 2717.0 69.720772 2984.0 92.385406 2646.0 98.392982 2444.0 101.827744 2546.0 118.659492 2923.0 187.074814 12815.0 197.795639 2737.0 222.880356 2531.0 265.085144 18295.0 277.084778 11404.0 280.108704 4236.0 293.080597 17910.0 307.095947 46450.0 308.10376 42367.0 323.126892 342740.0 345.108856 67582.0 347.125458 17500.0 362.110657 4458.0 363.119507 76675.0 377.135132 2184014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117007 PEPMASS=374.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3-(1,3-dioxolan-2-yl)phenyl)carboxamide CollisionEnergy:205060" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C3OCCO3)c2)cc1OC INCHI=InChI=1S/C18H19NO5/c1-21-15-7-6-12(11-16(15)22-2)17(20)19-14-5-3-4-13(10-14)18-23-8-9-24-18/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,20) INCHIAUX=JDZXUAWKKRGHLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117007 SCANS=14573 50.01561 4138.0 51.02346 6173.0 53.039089 31330.0 55.018349 3909.0 59.99073 592638.0 61.406479 3249.0 65.039032 20022.0 66.04689 47037.0 67.054588 5641.0 68.997528 16668.0 69.033913 15629.0 69.437187 3358.0 71.990631 1451650.0 73.948914 3821.0 74.297684 3756.0 74.337921 3793.0 77.039001 15002.0 79.018333 7307.0 79.05452 180743.0 81.033684 14566.0 81.070084 35773.0 82.041451 6246.0 82.394417 4018.0 87.001373 466118.0 91.054329 8915.0 92.025864 5743.0 94.041397 106375.0 95.013153 4905.0 95.049072 24737.0 97.028152 4047.0 98.03643 21633.0 99.984932 13974.0 105.011452 33264.0 105.033318 18816.0 107.048981 19433.0 109.028526 45270.0 109.064774 100512.0 110.039993 4460.0 110.439789 3496.0 111.007591 24362.0 114.996094 1463316.0 121.02858 27197.0 122.0373 144045.0 126.031143 68537.0 128.027817 7484.0 135.043091 3099.0 136.203552 4343.0 137.050903 393088.0 141.05452 22414.0 145.071121 3699.0 149.023438 27687.0 150.059311 16088.0 154.013016 6515.0 154.025574 35041.0 155.070221 119671.0 162.054703 22934.0 163.029755 8183.0 165.054535 1864180.0 166.012039 823149.0 169.031281 16960.0 176.070404 29083.0 177.078934 27207.0 179.03923 5743.0 181.031479 19518.0 191.008133 4267.0 192.011017 14810.0 205.018921 18262.0 206.005356 4680.0 207.035355 8462.0 207.260437 3399.0 208.033752 738111.0 210.048279 16575.0 220.006332 5541.0 221.014709 5257.0 236.02858 2610513.0 237.032166 20431.0 253.062897 6619.0 256.593811 4227.0 274.445496 3697.0 340.054565 20650.0 358.064941 34119.0 359.069061 6746.0 374.096527 4496283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117008 PEPMASS=374.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(3-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3cccc(F)c3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-7-6-10(8-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-5-3-4-11(19)9-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=FKHYYSHUIBNRDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117008 SCANS=14574 50.01561 4138.0 51.02346 6173.0 53.039089 31330.0 55.018349 3909.0 59.99073 592638.0 61.406479 3249.0 65.039032 20022.0 66.04689 47037.0 67.054588 5641.0 68.997528 16668.0 69.033913 15629.0 69.437187 3358.0 71.990631 1451650.0 73.948914 3821.0 74.297684 3756.0 74.337921 3793.0 77.039001 15002.0 79.018333 7307.0 79.05452 180743.0 81.033684 14566.0 81.070084 35773.0 82.041451 6246.0 82.394417 4018.0 87.001373 466118.0 91.054329 8915.0 92.025864 5743.0 94.041397 106375.0 95.013153 4905.0 95.049072 24737.0 97.028152 4047.0 98.03643 21633.0 99.984932 13974.0 105.011452 33264.0 105.033318 18816.0 107.048981 19433.0 109.028526 45270.0 109.064774 100512.0 110.039993 4460.0 110.439789 3496.0 111.007591 24362.0 114.996094 1463316.0 121.02858 27197.0 122.0373 144045.0 126.031143 68537.0 128.027817 7484.0 135.043091 3099.0 136.203552 4343.0 137.050903 393088.0 141.05452 22414.0 145.071121 3699.0 149.023438 27687.0 150.059311 16088.0 154.013016 6515.0 154.025574 35041.0 155.070221 119671.0 162.054703 22934.0 163.029755 8183.0 165.054535 1864180.0 166.012039 823149.0 169.031281 16960.0 176.070404 29083.0 177.078934 27207.0 179.03923 5743.0 181.031479 19518.0 191.008133 4267.0 192.011017 14810.0 205.018921 18262.0 206.005356 4680.0 207.035355 8462.0 207.260437 3399.0 208.033752 738111.0 210.048279 16575.0 220.006332 5541.0 221.014709 5257.0 236.02858 2610513.0 237.032166 20431.0 253.062897 6619.0 256.593811 4227.0 274.445496 3697.0 340.054565 20650.0 358.064941 34119.0 359.069061 6746.0 374.096527 4496283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117009 PEPMASS=372.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(3-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3cccc(F)c3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-7-6-10(8-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-5-3-4-11(19)9-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=FKHYYSHUIBNRDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117009 SCANS=14575 57.975269 2832.0 65.998123 111510.0 66.745064 3051.0 67.018578 4656.0 70.983101 14654.0 85.970421 15468.0 92.379929 3160.0 95.014053 4827.0 97.970543 334254.0 111.009178 3250.0 123.008583 33303.0 123.044952 33933.0 134.006882 12789.0 134.990906 14436.0 135.036346 200276.0 137.007156 3060.0 138.985886 178620.0 146.024109 3776.0 148.040756 17464.0 150.98587 13207.0 162.001953 60522.0 165.001938 4332.0 166.013885 2755.0 166.026642 20365.0 177.99678 3416.0 178.981216 6349.0 180.99646 17652.0 192.011932 6074.0 192.996521 3078.0 196.019867 27854.0 197.028 13760.0 201.99762 3147.0 203.004562 10676.0 205.991898 67467.0 208.012253 3928.0 209.028244 3328.0 209.788498 2946.0 211.043259 10115.0 220.007385 5558.0 221.015305 128495.0 231.994904 3126.0 235.926743 5544.0 236.038452 31555.0 248.960571 2583.0 270.050903 26339.0 286.046326 5135.0 298.04599 11957.0 309.056976 4202.0 314.041901 3731.0 341.026642 3770.0 342.036285 68828.0 353.187134 2980.0 356.051636 6177.0 357.060211 36847.0 372.082306 936025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117010 PEPMASS=396.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(3-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3cccc(F)c3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-7-6-10(8-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-5-3-4-11(19)9-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=FKHYYSHUIBNRDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117010 SCANS=14576 55.55661 2208.0 56.539749 2222.0 79.054337 13917.0 82.396118 3412.0 94.62043 2796.0 116.265587 2701.0 116.506989 2488.0 135.044006 898195.0 190.251984 2547.0 203.070084 214686.0 217.085693 30504.0 245.080658 109593.0 273.417572 2437.0 396.078888 144695.0 396.140015 12281.0 414.088806 5647.0 437.106628 10945.0 617.935059 3153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117011 PEPMASS=745.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(3-fluorophenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2sc(=Nc3cccc(F)c3)[nH]c2N)cc1OC INCHI=InChI=1S/C18H16FN3O3S/c1-24-13-7-6-10(8-14(13)25-2)15(23)16-17(20)22-18(26-16)21-12-5-3-4-11(19)9-12/h3-9H,20H2,1-2H3,(H,21,22) INCHIAUX=FKHYYSHUIBNRDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117011 SCANS=14577 54.647861 2698.0 69.487373 2917.0 73.956383 3218.0 80.550568 2784.0 82.404259 3952.0 84.905647 3104.0 87.147636 3032.0 118.660103 2988.0 129.487717 3347.0 134.957367 3058.0 136.223633 3178.0 147.536087 2756.0 237.087463 3534.0 372.080292 13555.0 617.552917 3094.0 719.459229 3791.0 775.49353 2907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117012 PEPMASS=347.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl INCHI=InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H INCHIAUX=JBSCMIAEEWZQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117012 SCANS=14578 53.684471 24821.0 54.244999 23665.0 91.01889 38345.0 104.849747 26955.0 114.096512 26836.0 118.651443 33016.0 136.214264 30114.0 150.99588 206752.0 159.702637 28635.0 169.491333 24609.0 184.461487 28506.0 193.300125 28889.0 239.087921 196191.0 241.066055 100461.0 267.081238 978482.0 267.111664 52377.0 269.060944 127474.0 282.068481 50926.0 283.076141 156991.0 285.055725 123299.0 303.433594 118276.0 311.07077 760863.0 345.355225 168973.0 345.405762 64228.0 346.042114 39329.0 347.048096 93949648.0 348.753113 178150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117013 PEPMASS=349.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl INCHI=InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H INCHIAUX=JBSCMIAEEWZQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117013 SCANS=14579 55.018391 5820.0 56.96516 11555.0 65.039017 6771.0 66.730904 3373.0 68.997437 121879.0 74.931313 7056.0 75.174622 4138.0 81.033699 12128.0 82.384567 3387.0 92.358528 3505.0 95.013069 7759.0 105.033386 30654.0 125.015297 37667.0 127.038612 5911.0 137.023285 136919.0 138.994568 25099.0 139.271637 3225.0 149.015289 5996.0 149.976379 3699.0 152.061783 43100.0 153.06987 78375.0 165.069626 55225.0 166.076645 3172.0 168.056396 4405.0 169.064484 4377.0 180.058273 3561.0 181.06456 996442.0 187.030701 6916.0 192.057053 4018.0 194.072784 15022.0 199.030609 310531.0 202.077789 20268.0 210.067627 14528.0 215.025558 276094.0 215.085297 109866.0 216.09288 67815.0 217.10054 7063.0 226.077286 40011.0 227.086319 25342.0 228.033417 25247.0 228.092697 74788.0 229.100464 101557.0 230.108856 30091.0 231.080368 16324.0 231.182602 3804.0 236.040268 3987.0 239.085129 279359.0 240.064514 6055.0 240.092697 194460.0 241.100739 227485.0 241.128494 7250.0 242.073669 4510.0 242.108414 21753.0 243.020157 8205.0 243.079376 19770.0 244.088089 27074.0 245.095413 4373.0 246.102478 6659.0 249.048187 16366.0 250.050888 6008.0 250.077408 99178.0 251.061478 57062.0 251.085999 29156.0 252.092834 149475.0 252.120987 6310.0 253.100876 98499.0 255.079956 89061.0 256.088379 16299.0 257.095612 614916.0 258.103516 212531.0 259.075836 4375.0 262.053375 15529.0 263.063324 5872.0 265.0401 14796.0 267.07785 27374.0 268.087708 255319.0 269.09552 430755.0 270.103271 206201.0 271.074768 100857.0 272.083557 4528.0 273.530121 3423.0 275.061462 89148.0 278.048981 15035.0 279.059021 4689.0 279.090393 34235.0 283.075226 6229.0 284.082214 53387.0 285.090515 271579.0 286.098206 1256683.0 287.068054 12374.0 292.066498 4054.0 293.072113 411595.0 297.090149 6992.0 299.069946 14687.0 300.030029 24621.0 301.032959 15137.0 303.057526 15984.0 304.064331 4914.0 313.085205 427040.0 314.089966 6010.0 321.06723 23173.0 325.038208 6906.0 326.043854 5089.0 328.026764 25664.0 328.54657 5237.0 329.027405 27213.0 337.049774 54644.0 337.550934 37544.0 338.048126 15233.0 343.048157 58670.0 344.051453 50183.0 346.03653 7229.0 346.556976 4291.0 347.043304 4408.0 348.557983 13403.0 349.061859 4070697.0 351.060516 4838.0 355.89798 4170.0 361.059113 14233.0 362.062439 14913.0 366.058899 4054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117014 PEPMASS=371.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl INCHI=InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H INCHIAUX=JBSCMIAEEWZQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117014 SCANS=14580 52.779079 2188.0 56.103859 2815.0 57.07019 2485.0 58.158501 2387.0 67.20652 2773.0 73.936546 2450.0 76.928108 2744.0 113.491257 2619.0 215.1203 2865.0 231.954697 2637.0 268.26358 15914.0 282.278168 4813.0 300.031189 3042.0 313.086273 5807.0 328.024414 6037.0 329.544983 11191.0 330.04306 3413.0 338.551422 19493.0 339.047119 11399.0 343.046906 10914.0 344.051178 5179.0 347.041687 5418.0 347.55603 4443.0 348.005219 5067.0 348.049835 2907.0 349.060089 4495.0 350.061096 9920.0 350.557556 4277.0 351.063629 3636.0 352.060791 2405.0 361.06073 3064.0 371.043854 1232716.0 389.056061 19148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117015 PEPMASS=695.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3(2'-Chlorophenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl INCHI=InChI=1S/C21H13ClO3/c22-17-9-5-4-8-15(17)20-19(13-6-2-1-3-7-13)16-11-10-14(23)12-18(16)25-21(20)24/h1-12,23H INCHIAUX=JBSCMIAEEWZQBR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117015 SCANS=14581 73.942253 3743.0 77.371017 2663.0 82.54023 3107.0 185.366745 3789.0 215.18277 2875.0 347.04776 94980.0 657.216858 3276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117016 PEPMASS=397.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-butoxy-3-ethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C23H24O6/c1-4-6-11-28-19-9-7-15(12-20(19)27-5-2)13-21-22(24)17-14-16(23(25)26-3)8-10-18(17)29-21/h7-10,12-14H,4-6,11H2,1-3H3/b21-13- INCHIAUX=SUWASMQOYUCUJT-BKUYFWCQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117016 SCANS=14582 50.851189 2894.0 52.021881 2833.0 53.03886 6161.0 57.07021 7196.0 67.054398 3529.0 79.054176 4326.0 80.712807 3002.0 81.03344 4448.0 89.038361 5412.0 91.053993 18380.0 95.048859 16427.0 103.053864 13217.0 104.279831 3622.0 105.033493 26794.0 107.049187 25839.0 112.411743 3368.0 115.053627 5139.0 115.897263 2678.0 117.07 4911.0 119.012207 18808.0 119.048798 3545.0 121.028358 25409.0 123.034737 5285.0 123.043991 114319.0 123.054138 4444.0 131.048798 5341.0 133.028488 4507.0 134.036285 38661.0 135.044144 36349.0 136.01564 21354.0 137.022995 16841.0 137.058289 3602.0 141.069534 6258.0 142.077896 4199.0 144.057007 3815.0 145.064804 4080.0 151.038422 36337.0 152.061935 31111.0 153.069809 11137.0 159.04393 2721.0 161.011765 2860.0 161.023712 47948.0 161.058487 3306.0 163.03833 4467.0 165.018158 84106.0 165.06958 20610.0 166.077271 6090.0 167.085526 36631.0 168.056961 5793.0 169.064682 20905.0 173.060562 5032.0 178.077118 20439.0 179.033707 501649.0 179.084564 14064.0 180.056564 18868.0 181.064362 20044.0 183.043915 5657.0 184.050888 4506.0 189.053848 12289.0 191.033142 3152.0 192.056473 19679.0 193.064438 5987.0 195.080475 40025.0 197.059906 51511.0 198.066895 19829.0 199.07457 4268.0 201.052917 12998.0 203.070038 51765.0 205.048401 5100.0 207.043091 4690.0 208.051529 25389.0 209.060364 6402.0 211.074509 12770.0 213.090347 16739.0 217.049545 5409.0 219.064865 50766.0 223.074493 29853.0 224.047043 4361.0 225.054077 51898.0 226.063599 28783.0 232.072571 13353.0 235.0383 26595.0 235.059448 8704.0 236.045593 30651.0 237.05365 19636.0 239.069794 121559.0 240.041321 5234.0 242.056091 13326.0 243.065033 48176.0 251.06897 14073.0 252.041489 5451.0 253.049149 72332.0 254.054123 3582.0 255.063934 17991.0 256.069946 11316.0 257.080414 123618.0 263.033356 18741.0 263.064972 3777.0 266.057953 26407.0 267.064819 497236.0 268.034668 19127.0 281.044617 64109.0 283.060272 6949.0 284.03067 22963.0 284.066528 27185.0 285.044434 3229.0 285.0755 22157.0 286.045593 3838.0 294.052887 3519.0 295.059662 317076.0 296.06427 13663.0 298.046082 4412.0 311.013824 5289.0 311.054504 146819.0 312.060974 70627.0 313.069916 360041.0 327.08728 4227.0 340.093079 11941.0 341.101257 789315.0 369.132812 16291.0 397.164032 1116984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117017 PEPMASS=396.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-butoxy-3-ethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C23H24O6/c1-4-6-11-28-19-9-7-15(12-20(19)27-5-2)13-21-22(24)17-14-16(23(25)26-3)8-10-18(17)29-21/h7-10,12-14H,4-6,11H2,1-3H3/b21-13- INCHIAUX=SUWASMQOYUCUJT-BKUYFWCQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117017 SCANS=14583 61.137581 2533.0 62.981911 2959.0 82.391167 3316.0 105.033157 6341.0 121.028191 4924.0 134.036026 43901.0 162.87561 2874.0 165.017639 28797.0 168.056656 6416.0 170.385315 2832.0 179.017838 4149.0 179.033722 66079.0 196.033966 3105.0 196.052292 6362.0 197.059326 13657.0 211.073898 9605.0 213.474777 3011.0 223.039154 6154.0 225.055557 6107.0 227.069962 6722.0 239.07016 38527.0 251.035217 2997.0 252.040482 5931.0 253.049377 39832.0 255.064835 129341.0 256.072662 4916.0 266.056152 24418.0 267.064423 13232.0 269.044403 4795.0 281.011169 5122.0 281.044006 93444.0 281.078949 3777.0 283.059631 303477.0 284.030609 19940.0 284.067383 55649.0 286.047211 30073.0 294.051727 3689.0 295.059662 384585.0 310.047089 4225.0 311.054352 645849.0 312.062042 76688.0 321.074799 3388.0 323.090729 50213.0 328.200989 3458.0 339.085907 63127.0 340.093567 736011.0 396.156097 329575.0 396.24231 4388.0 446.09198 2979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117018 PEPMASS=262.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-ethyl-1-methylprop-2-ynyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC(C)(CC)N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H19NO3/c1-6-15(3,7-2)16-14(17)11-8-9-12(18-4)13(10-11)19-5/h1,8-10H,7H2,2-5H3,(H,16,17) INCHIAUX=AXVWGMWNLRUAEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117018 SCANS=14584 51.023499 5753.0 53.039051 68164.0 56.6049 3165.0 65.038681 23869.0 66.04673 19457.0 68.997383 4062.0 69.033852 4607.0 77.038696 3992.0 79.054459 423696.0 81.033791 12121.0 81.070068 167415.0 84.9599 2721.0 91.054222 4378.0 93.888817 2855.0 94.041359 55491.0 95.049187 23535.0 96.056999 31213.0 98.036263 6532.0 104.292259 2957.0 105.044983 3751.0 107.049118 70028.0 108.056847 115566.0 109.028221 60833.0 109.064827 75020.0 111.007217 6246.0 118.658447 2780.0 121.028381 3639.0 122.036011 46387.0 123.043793 4587.0 124.051804 1406235.0 125.059837 25505.0 126.031036 14677.0 133.222824 3139.0 137.059464 3244.0 139.075241 2082392.0 141.054718 10645.0 151.038193 3308.0 155.070175 40384.0 164.070526 21466.0 165.054398 850699.0 174.091568 3655.0 182.081009 1160969.0 202.086029 16253.0 218.081573 11685.0 232.096436 5232.0 233.103592 5112.0 234.112564 2971.0 247.11908 3909.0 262.14328 1027817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117019 PEPMASS=284.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(1-ethyl-1-methylprop-2-ynyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC(C)(CC)N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H19NO3/c1-6-15(3,7-2)16-14(17)11-8-9-12(18-4)13(10-11)19-5/h1,8-10H,7H2,2-5H3,(H,16,17) INCHIAUX=AXVWGMWNLRUAEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117019 SCANS=14585 59.122341 2272.0 284.125122 647257.0 302.134277 3509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117020 PEPMASS=299.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-Ethoxyphenyl)-6-fluoro-4-methylcoumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2c(C)c3cc(F)ccc3oc2=O)cc1 INCHI=InChI=1S/C18H15FO3/c1-3-21-14-7-4-12(5-8-14)17-11(2)15-10-13(19)6-9-16(15)22-18(17)20/h4-10H,3H2,1-2H3 INCHIAUX=UABWOOMAZRKCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117020 SCANS=14586 53.039028 3820.0 55.018261 18170.0 59.224892 2938.0 62.3979 2593.0 65.038963 5475.0 68.997307 11818.0 77.039047 6204.0 79.054413 5037.0 91.054329 129466.0 94.041389 5257.0 95.048767 3025.0 103.054092 81013.0 105.033562 3731.0 107.048981 116617.0 109.036789 4404.0 109.044746 119022.0 115.054123 13817.0 118.008827 2587.0 119.049057 359530.0 121.028313 26465.0 121.044693 366778.0 123.023849 15719.0 125.039558 32848.0 129.044266 5040.0 131.049072 136155.0 132.056625 20875.0 133.044586 100280.0 137.03952 59531.0 139.018906 5363.0 140.428864 2977.0 147.043945 258641.0 147.059158 16567.0 147.080322 12918.0 149.039597 230010.0 150.047302 38943.0 151.019043 16830.0 152.061371 12343.0 159.060196 29825.0 160.05162 3976.0 162.071609 6882.0 163.054565 3391.0 165.034515 175895.0 165.069458 16754.0 167.08519 51849.0 171.060043 17893.0 172.067993 17050.0 173.039307 3913.0 173.075623 12891.0 175.092072 3758.0 176.06279 5911.0 177.034134 17347.0 177.069824 73204.0 178.04274 5548.0 178.077347 14460.0 179.085373 51812.0 181.064682 5772.0 183.060394 60197.0 184.068146 82663.0 185.076172 6487.0 187.055862 14741.0 187.091476 37327.0 189.069809 15753.0 191.050064 23961.0 195.061813 5246.0 195.080322 74956.0 196.068237 47133.0 197.075897 209603.0 199.055542 30888.0 199.0914 3369.0 200.062973 105059.0 201.034805 4532.0 201.07074 17150.0 202.042908 6396.0 205.066818 4783.0 207.05957 6612.0 207.080109 3889.0 208.067673 21337.0 209.075623 38055.0 212.062851 157767.0 213.070969 20918.0 215.049072 16028.0 215.086395 631977.0 223.074829 5089.0 225.070038 91338.0 226.078262 12280.0 227.051041 6975.0 227.085709 12253.0 228.057587 148421.0 229.064987 4210.0 241.065292 15324.0 242.072479 21129.0 243.081284 218187.0 243.116348 29549.0 243.949463 3958.0 253.065491 96770.0 255.044601 5820.0 256.089478 5774.0 269.06073 15786.0 270.067383 19314.0 271.075989 777531.0 280.203583 3189.0 299.107208 2749893.0 299.352173 10286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117021 PEPMASS=321.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-Ethoxyphenyl)-6-fluoro-4-methylcoumarin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2c(C)c3cc(F)ccc3oc2=O)cc1 INCHI=InChI=1S/C18H15FO3/c1-3-21-14-7-4-12(5-8-14)17-11(2)15-10-13(19)6-9-16(15)22-18(17)20/h4-10H,3H2,1-2H3 INCHIAUX=UABWOOMAZRKCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117021 SCANS=14587 52.899731 2181.0 57.388988 2432.0 57.53017 2199.0 60.54002 2233.0 63.577091 2100.0 63.726009 2087.0 75.446899 2550.0 92.379707 3401.0 104.291786 2985.0 111.127632 2432.0 134.301102 2340.0 144.353088 2287.0 321.089172 578951.0 321.238068 24534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117022 PEPMASS=282.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TRIMETOZINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC INCHI=InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3 INCHIAUX=XWVOEFLBOSSYGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117022 SCANS=14588 53.03904 22676.0 54.76992 2982.0 55.018349 4101.0 55.92659 2943.0 60.044899 32303.0 65.03907 45010.0 66.046722 5561.0 67.018242 3729.0 67.054703 15861.0 68.02597 5018.0 68.997437 3430.0 69.033852 17461.0 70.029137 2005244.0 71.049538 3665.0 72.044701 12615.0 75.044411 19993.0 77.039223 4688.0 78.04657 5707.0 79.054543 293292.0 81.033768 155892.0 81.037819 4123.0 81.070107 132626.0 82.041199 3917.0 83.049492 13889.0 85.028572 7882.0 88.039291 6172.0 91.054413 13167.0 92.025917 6240.0 92.360733 3480.0 93.033722 19676.0 94.041428 41842.0 95.049217 43936.0 96.056976 105949.0 97.028236 5076.0 98.035797 3984.0 99.044312 4627.0 105.033142 4130.0 105.045258 4084.0 106.041527 5179.0 107.012207 4100.0 107.049004 24177.0 108.056976 41491.0 109.028427 30812.0 109.064796 194369.0 111.044296 7255.0 111.055389 5475.0 111.080513 61147.0 113.023323 48951.0 113.059692 42920.0 114.054993 1135195.0 121.028526 25649.0 122.036201 156031.0 123.044098 6392.0 124.051872 281141.0 125.059143 4985.0 127.038689 4284.0 128.046722 81654.0 135.04393 7409.0 136.187683 4057.0 137.023422 55254.0 139.075333 509523.0 141.018265 93871.0 143.070084 28330.0 151.038651 47409.0 152.046722 671237.0 155.03421 4421.0 156.041687 167374.0 165.053879 3618.0 167.034958 3806.0 167.06958 15662.0 170.057434 16773.0 171.063904 5568.0 180.042328 7587.0 184.036942 42336.0 185.081268 43589.0 195.065155 4798816.0 282.133301 2887212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117023 PEPMASS=304.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TRIMETOZINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC INCHI=InChI=1S/C14H19NO5/c1-17-11-8-10(9-12(18-2)13(11)19-3)14(16)15-4-6-20-7-5-15/h8-9H,4-7H2,1-3H3 INCHIAUX=XWVOEFLBOSSYGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117023 SCANS=14589 59.560768 2134.0 60.659538 2110.0 65.800423 2087.0 72.937462 15936.0 80.551598 2100.0 84.978577 2645.0 92.359901 2387.0 147.245285 2291.0 162.709412 2180.0 179.797394 2307.0 180.887848 13593.0 196.882355 3722.0 197.890808 24888.0 198.898499 3660.0 208.882782 31790.0 211.385147 3000.0 215.900955 11505.0 224.877197 3214.0 226.893295 38880.0 243.869034 3737.0 252.873123 9497.0 280.868011 37669.0 295.350647 2480.0 303.884277 5193.0 304.115173 678871.0 322.125854 43019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117024 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2-hydroxy-3,4-dimethoxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1OC INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3 INCHIAUX=BCEPNLMYVYJIHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117024 SCANS=14590 53.039169 3179.0 53.84383 3261.0 65.03894 15394.0 65.780693 3017.0 66.046837 11298.0 67.054604 15057.0 73.958069 3153.0 79.054466 5926.0 81.070084 3343.0 82.405113 4051.0 89.038589 4202.0 90.04644 20358.0 91.054337 45377.0 93.033623 11328.0 94.041237 3353.0 95.049179 202559.0 104.178467 3206.0 104.292503 3596.0 105.033409 4318.0 106.041054 5513.0 107.049057 20474.0 108.056709 12696.0 109.06472 15757.0 111.044159 5541.0 111.177437 2846.0 118.041161 125669.0 118.711411 3426.0 119.048988 17022.0 121.028389 45774.0 121.065033 3871.0 122.036331 12106.0 123.0439 166018.0 125.023041 42848.0 127.075256 3399.0 132.020294 3053.0 135.043686 19012.0 136.051697 172789.0 137.059784 20222.0 139.037964 14861.0 140.046631 994373.0 141.054474 59122.0 146.03569 21972.0 147.043716 14029.0 148.051498 22785.0 149.023178 656877.0 151.075287 53346.0 152.009811 4184.0 153.054596 6834.0 155.070053 1103254.0 155.975433 3398.0 156.215225 2803.0 163.038925 6356.0 164.046555 1546337.0 165.054398 5545.0 167.021103 10821.0 167.033646 701728.0 179.070023 1205086.0 182.057144 197688.0 197.080612 3101704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117025 PEPMASS=179.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2-hydroxy-3,4-dimethoxybenzene CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1OC INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3 INCHIAUX=BCEPNLMYVYJIHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117025 SCANS=14591 56.965248 79753.0 65.038849 16692.0 66.046547 5321.0 66.500229 3099.0 70.980721 8246.0 71.95182 3836.0 78.046333 4967.0 79.054001 5629.0 85.237343 3340.0 89.038483 13911.0 90.046463 29361.0 91.054283 53641.0 92.025726 4127.0 93.009377 4629.0 93.033447 19980.0 93.988777 13920.0 97.011971 4437.0 101.500381 20572.0 102.993263 35062.0 104.297821 4431.0 105.033348 5757.0 105.512901 4365.0 106.017349 60229.0 106.040733 15655.0 107.007294 23962.0 107.048988 40439.0 108.056847 15715.0 108.90332 4020.0 110.505371 126579.0 111.009491 7672.0 111.999168 250499.0 114.014969 31587.0 114.518913 15208.0 115.014023 6338.0 115.022682 124072.0 116.012497 54863.0 117.525146 17056.0 118.01738 7777.0 118.041191 48882.0 119.048889 25447.0 119.510933 1029247.0 120.014793 54152.0 121.004471 782757.0 121.026787 31274.0 122.013771 6262.0 122.497627 6909.0 123.020187 49509.0 123.507133 32341.0 124.02771 6026.0 126.531036 27011.0 127.02227 42376.0 128.0121 26344.0 128.516159 3785924.0 129.019897 99612.0 129.031601 7234.0 129.517441 12765.0 130.009781 296607.0 131.018799 245565.0 131.522751 18741.0 132.512527 83403.0 133.027954 13498.0 135.043854 20513.0 136.027954 409597.0 137.017471 59889.0 137.028976 7422.0 137.059402 22560.0 137.521484 3991528.0 138.024979 22542.0 138.532059 29580.0 139.014954 20562.0 139.521713 10805.0 140.024109 975241.0 140.526855 41538.0 140.95079 4685.0 141.475327 3792.0 141.517761 34808.0 142.527344 5709.0 144.5298 6370.0 145.033157 1157774.0 146.023575 6174.0 146.035858 30619.0 146.526627 181247.0 147.043213 14639.0 147.535767 267284.0 148.051514 19524.0 148.525406 17034.0 149.024536 698254.0 149.027405 671198.0 149.530365 8069.0 151.075104 50510.0 151.532059 175156.0 152.036819 6126.0 154.038391 163919.0 155.974014 13876.0 156.541168 560210.0 157.041336 4706.0 157.541931 3416.0 157.982376 4058.0 158.034424 19385.0 158.544922 15855.0 159.043854 71387.0 160.537384 185936.0 161.04776 5535.0 163.039337 4013.0 164.046524 1101334.0 165.052795 5043.0 165.546173 33895.0 166.056351 8095.0 168.049255 115094.0 172.04541 19718.0 179.070038 378342.0 179.556702 5790.0 181.503052 3936.0 185.011368 4362.0 192.009735 7279.0 196.004578 7489.0 199.026871 4289.0 205.988815 33020.0 210.01944 57696.0 213.006744 7260.0 214.014114 40898.0 215.022797 4919.0 220.004288 7601.0 223.998795 55619.0 228.030228 14296.0 229.037476 7945.0 233.03479 6366.0 235.025787 4876.0 238.014923 47761.0 242.010025 4842.0 243.019577 4068.0 253.037506 96164.0 256.024323 39182.0 261.030853 3903.0 271.048157 403586.0 274.035889 8019.0 276.055023 14690.0 281.800415 3724.0 289.05835 65155.0 294.063568 57885.0 312.073761 3900.0 353.325073 3149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117026 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-acetyl-2-hydroxy-3,4-dimethoxybenzene CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1OC INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3 INCHIAUX=BCEPNLMYVYJIHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117026 SCANS=14592 56.369289 1794.0 66.402061 1861.0 66.758003 2078.0 92.928833 8864.0 103.813599 2064.0 130.99231 31775.0 136.240326 1966.0 137.024246 19428.0 154.992447 2913.0 165.019089 127688.0 176.895966 8898.0 177.90329 2584.0 180.042374 41560.0 194.90593 28418.0 195.066467 21539.0 200.07901 2269.0 214.858719 2428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117027 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,2'-Dihydroxy-3-methoxy-5'-methylchalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2cc(C)ccc2O)ccc1O INCHI=InChI=1S/C17H16O4/c1-11-3-6-14(18)13(9-11)15(19)7-4-12-5-8-16(20)17(10-12)21-2/h3-10,18,20H,1-2H3/b7-4+ INCHIAUX=WNMAPNHXZFEFDI-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117027 SCANS=14593 50.015671 11554.0 52.088371 5362.0 52.70866 5261.0 53.039108 8059.0 55.018421 31584.0 63.023781 34779.0 65.039047 53613.0 66.046944 6394.0 67.018143 5567.0 69.033997 66756.0 70.041679 9520.0 74.097153 5592.0 77.038643 43824.0 78.046707 39604.0 79.054581 1970798.0 81.033684 53116.0 84.959831 6301.0 89.038788 1075042.0 91.054489 200368.0 92.37532 7950.0 93.033691 51641.0 93.070107 14851.0 94.041588 123518.0 95.049263 185037.0 103.05407 81454.0 105.045097 58106.0 105.069901 271335.0 106.041519 72582.0 107.049187 2310323.0 109.064919 363449.0 110.03627 26043.0 111.044357 86959.0 112.051987 95820.0 115.054283 152372.0 117.033577 3550311.0 118.652908 6519.0 119.049667 68135.0 119.058578 8966.0 121.064796 196516.0 122.036201 28742.0 123.043907 42191.0 124.051773 44255.0 125.059914 197258.0 131.049332 24796.0 133.064819 164490.0 134.036316 339292.0 135.044144 15064310.0 135.053986 539180.0 136.0522 93497.0 137.059753 215846.0 143.048965 38784.0 145.028519 6345180.0 146.036026 7432.0 147.044327 38154.0 148.051773 10876.0 149.059769 1508187.0 151.039246 54296.0 151.075058 83332.0 152.046524 9836.0 153.054703 543337.0 154.077072 10736.0 155.085648 33105.0 158.059723 56249.0 161.059769 1621975.0 162.030975 154738.0 163.03894 407517.0 163.051727 6259.0 165.06926 47637.0 167.085938 10419.0 169.101624 31412.0 177.054688 3886610.0 178.077774 94713.0 179.085526 449684.0 181.065353 51678.0 182.073074 65488.0 183.080658 88001.0 186.054947 168667.0 189.069672 7433.0 194.071915 8364.0 195.08046 35822.0 196.088226 65622.0 197.096329 63197.0 199.076263 22611.0 206.072693 12518.0 207.058624 11452.0 207.080643 246421.0 208.087326 51460.0 209.059509 34113.0 210.068039 33802.0 211.075226 54999.0 219.078827 12286.0 221.057022 8665.0 223.075211 24289.0 224.083206 222344.0 225.090851 77296.0 227.070496 229180.0 234.068771 10316.0 235.074951 217949.0 236.083359 9133.0 237.054657 38028.0 239.070404 9897.0 239.106277 226638.0 240.233002 8578.0 241.084213 14952.0 242.093719 48478.0 243.100983 58104.0 251.069733 35480.0 252.077698 108006.0 253.084976 43689.0 255.064835 316676.0 257.117493 63815.0 267.101471 331807.0 269.079529 99623.0 270.088257 744897.0 285.111908 13746316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117028 PEPMASS=283.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,2'-Dihydroxy-3-methoxy-5'-methylchalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2cc(C)ccc2O)ccc1O INCHI=InChI=1S/C17H16O4/c1-11-3-6-14(18)13(9-11)15(19)7-4-12-5-8-16(20)17(10-12)21-2/h3-10,18,20H,1-2H3/b7-4+ INCHIAUX=WNMAPNHXZFEFDI-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117028 SCANS=14594 56.81488 2281.0 59.723061 2181.0 66.745613 2388.0 73.234123 1981.0 73.338692 2010.0 73.956749 2122.0 91.732567 2552.0 104.289932 2729.0 108.988647 2647.0 121.029518 4999.0 134.037277 539068.0 149.060669 178199.0 170.5448 2367.0 173.093643 2411.0 183.012192 3460.0 190.119888 2453.0 211.039536 3233.0 211.274445 2378.0 215.164505 3459.0 218.919724 4212.0 236.930054 2842.0 239.071655 11378.0 251.070526 3548.0 253.050766 9252.0 267.066284 23933.0 268.039124 3463.0 268.0737 46693.0 283.064423 12138.0 283.097534 243104.0 283.134491 14306.0 283.191284 4101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117029 PEPMASS=355.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Yohimbine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117029 SCANS=14595 53.771751 7645.0 53.77422 4855.0 56.04995 96561.0 67.054626 18789.0 68.049751 11077.0 70.065407 22182.0 70.128563 4746.0 71.049538 5660.0 73.961143 5184.0 79.05442 67376.0 80.049713 97683.0 81.033653 9340.0 81.070137 18824.0 82.065353 18098.0 87.043953 5792.0 91.054092 134161.0 93.057457 5903.0 93.069656 48421.0 94.065063 159281.0 94.071457 9474.0 95.049049 4287.0 95.072617 7710.0 95.085403 7793.0 96.044167 6335.0 103.054077 173698.0 104.296204 4679.0 105.069778 109233.0 106.065048 263086.0 107.072311 5376.0 107.08551 70966.0 108.080437 10302.0 109.064293 15690.0 110.060112 5720.0 110.096123 7271.0 113.059914 29831.0 115.054176 157039.0 116.049133 18030.0 116.062012 9564.0 116.956558 5126.0 117.069771 1166194.0 118.065239 51633.0 119.04911 11069.0 119.076218 6240.0 119.085472 44566.0 120.080673 37381.0 121.064697 9974.0 122.06089 6799.0 124.075127 7058.0 127.054131 19881.0 128.049286 32051.0 128.061844 20107.0 129.05835 9318.0 129.06987 35516.0 130.065033 254432.0 131.072952 22826.0 131.085403 10264.0 132.080475 85184.0 133.064758 30039.0 134.096268 960001.0 135.080551 43961.0 135.103836 5669.0 136.07576 7041.0 136.112213 70295.0 137.05928 11214.0 138.09137 36837.0 142.065567 18240.0 143.072968 523135.0 143.083405 18949.0 143.633377 13437.0 144.080643 19792398.0 144.53038 10454.0 145.064499 149887.0 145.088806 7212.0 146.060043 29636.0 146.095734 58813.0 148.076263 7815.0 148.111282 9493.0 149.059052 6292.0 150.090714 20554.0 151.07486 10013.0 152.10643 55641.0 154.086243 8340.0 155.060196 91134.0 155.073593 10950.0 156.080383 41462.0 157.088486 42904.0 158.096298 226354.0 160.075775 19885.0 162.091034 594828.0 163.075012 20219.0 164.1064 19234.0 166.085861 10454.0 166.122208 9750.0 167.07193 9596.0 168.08049 50329.0 169.088425 30246.0 170.096313 55740.0 172.075958 8905.0 174.091965 22009.0 177.090942 10083.0 178.085999 23961.0 180.081146 40000.0 180.101349 362549.0 181.088303 6979.0 182.096436 43713.0 183.10434 8655.0 184.11203 4859.0 192.101562 83684.0 194.097672 31491.0 194.117126 597786.0 195.103821 7371.0 196.111771 18712.0 198.112717 6996.0 205.087051 8899.0 206.096237 36929.0 206.117462 27871.0 207.103729 21866.0 208.111816 55445.0 209.119705 28134.0 210.092392 7360.0 210.111053 14014.0 212.127762 2007901.0 217.087784 6843.0 218.095688 34504.0 218.868515 4886.0 219.104004 25640.0 220.111374 56373.0 221.120178 23674.0 222.090744 5180.0 222.127823 21293.0 224.127609 388586.0 226.144073 18748.0 230.097092 11329.0 231.104614 31205.0 232.111069 46298.0 233.119629 30195.0 234.127335 53527.0 244.112137 7729.0 245.12085 19087.0 246.12764 38664.0 248.142761 106471.0 250.155807 4819.0 252.139496 5313.0 258.127167 5584.0 260.142395 80989.0 262.122162 6815.0 266.153839 32846.0 274.122925 9036.0 276.137726 27568.0 278.150604 9109.0 288.138367 8505.0 292.130371 9686.0 294.148621 43901.0 306.147156 23315.0 308.163788 30974.0 312.156921 6401.0 320.165222 21413.0 326.173279 39313.0 337.190002 9112.0 338.173126 31367.0 355.200836 11797515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117030 PEPMASS=389.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Yohimbine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117030 SCANS=14596 59.73917 2066.0 79.581139 2442.0 82.107399 2396.0 104.300507 2423.0 105.846573 2186.0 110.825859 2581.0 115.673233 2251.0 122.130081 2605.0 185.428802 2546.0 202.267365 2162.0 288.35257 2320.0 333.236694 2257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117031 PEPMASS=399.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Yohimbine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117031 SCANS=14597 52.949219 2260.0 104.134453 2155.0 104.295692 3661.0 118.669296 3005.0 136.221313 2747.0 234.05304 2374.0 303.150513 12595.0 335.176849 3435.0 353.187408 14059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117032 PEPMASS=353.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Yohimbine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21 INCHI=InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1 INCHIAUX=BLGXFZZNTVWLAY-SCYLSFHTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117032 SCANS=14598 63.536991 2520.0 67.284714 2045.0 69.121078 2150.0 82.044724 2680.0 83.419487 2365.0 102.517342 2766.0 104.300102 3377.0 142.066284 3440.0 156.081757 4654.0 169.077393 25144.0 177.670944 2444.0 183.092621 10725.0 193.79248 2365.0 216.922256 8814.0 221.107849 5432.0 260.108337 3157.0 303.150208 110984.0 335.176605 103098.0 351.967529 2317.0 353.187195 33941.0 371.596405 2431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117033 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7-Dihydroxy-4'-methoxyflavanone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 INCHIAUX=HMUJXQRRKBLVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117033 SCANS=14599 53.41795 24749.0 57.034241 44135.0 59.013359 34858.0 63.01585 29475.0 63.023621 4926088.0 65.002907 5073382.0 67.018478 151248.0 68.215927 23343.0 68.997849 276154.0 69.03418 188220.0 79.018707 192388.0 80.026588 1365588.0 81.034538 49843.0 83.013687 5548911.0 92.372681 24522.0 95.013786 416900.0 97.029358 105480.0 104.281792 30932.0 105.035103 31176.0 107.013939 11961111.0 108.021759 9610357.0 108.992958 52896.0 109.029823 99162.0 110.000076 26090.0 111.008629 51354.0 112.016701 47229.0 117.03508 48382.0 119.050377 234553.0 120.021881 47467.0 121.030037 40472.0 122.001404 34785.0 123.008873 1642150.0 124.016586 722860.0 125.024323 330466.0 130.042953 51552.0 131.051224 36530.0 132.021606 43133.0 132.058395 216739.0 133.029785 153851.0 134.037399 287827.0 135.008804 117144.0 136.016663 10853730.0 145.030075 175374.0 147.045258 35846.0 149.024796 28330.0 149.995728 26809.0 151.003799 10433696.0 152.011871 216074.0 156.058334 346631.0 157.065948 111970.0 158.037766 152360.0 159.045303 1039126.0 160.053253 314736.0 163.003952 54439.0 164.011734 14184021.0 165.018494 31372.0 167.050446 37334.0 168.006073 45888.0 169.014404 312461.0 169.066223 61046.0 171.045761 149009.0 171.081207 32134.0 172.052963 48520.0 173.060684 110314.0 175.076599 3123202.0 177.019653 900105.0 181.065399 98137.0 182.074051 42356.0 183.045197 546450.0 184.053085 538209.0 185.024597 140484.0 186.032486 1654837.0 187.040359 1186444.0 195.808426 33377.0 196.001648 22035762.0 197.061111 471664.0 198.005127 115328.0 198.068909 1012705.0 199.041077 293958.0 199.076462 896756.0 200.048203 1198531.0 201.055862 1622252.0 201.077271 51575.0 202.063568 435775.0 207.519409 131202.0 211.03981 92920.0 213.018234 54457.0 213.055984 29200.0 213.093124 26729.0 215.071732 1422030.0 216.923798 31565.0 217.08754 811826.0 223.077072 47933.0 225.055374 495845.0 226.063675 749914.0 227.0354 1050006.0 228.043015 1523863.0 241.052109 37848.0 241.057495 44707.0 241.087814 634503.0 242.058762 207965.0 243.066513 5807391.0 252.046112 29980.0 257.081482 238570.0 269.045471 546062.0 270.05368 2268379.0 284.738037 151237.0 285.077209 78184944.0 285.398346 76983.0 285.435425 51731.0 303.433716 92238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117034 PEPMASS=287.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-Dihydroxy-4'-methoxyflavanone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 INCHIAUX=HMUJXQRRKBLVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117034 SCANS=14600 51.023571 2998.0 53.03928 5397.0 55.01841 7219.0 56.52132 3120.0 66.046921 16570.0 67.018227 215181.0 68.997467 132741.0 69.001457 6740.0 69.033882 114532.0 79.018333 7521.0 79.054527 136766.0 81.033867 22602.0 83.012787 38600.0 85.028473 8442.0 90.046478 7899.0 91.054314 18637.0 92.997337 4543.0 94.04155 30695.0 95.049316 8035.0 97.028351 72807.0 103.054153 122781.0 105.069939 121724.0 109.056534 5900.0 109.064743 133048.0 111.007538 27637.0 118.04126 193940.0 121.064743 154696.0 123.043983 39144.0 125.02301 13142.0 127.039131 5523.0 129.018387 14340.0 133.064835 1853627.0 135.007523 4146.0 135.043991 18726.0 135.080368 70671.0 137.059784 185627.0 137.071945 5945.0 145.064041 4000.0 146.037109 6995.0 147.080307 5993.0 151.038818 24137.0 153.01825 7410005.0 155.033295 3830.0 161.059708 2717435.0 171.028732 206285.0 171.045166 6598.0 171.079605 12183.0 174.682114 3590.0 175.075684 18664.0 177.089417 3863.0 179.034103 66739.0 185.059998 7791.0 198.066711 6004.0 199.075104 6368.0 203.070541 42309.0 226.062393 8526.0 238.062439 6796.0 245.080704 19575.0 263.940552 4739.0 269.079834 36049.0 287.091156 4724360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117035 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-Dihydroxy-4'-methoxyflavanone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 INCHIAUX=HMUJXQRRKBLVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117035 SCANS=14601 55.018452 4613.0 57.89687 3062.0 65.965637 2685.0 66.046967 3224.0 68.997589 19978.0 73.943733 4405.0 79.05455 26910.0 81.033928 18175.0 90.046448 4177.0 91.054367 3294.0 95.049782 4343.0 103.054199 21254.0 104.269577 3506.0 105.069931 29109.0 107.049118 138771.0 108.020447 39926.0 118.041321 375942.0 123.044067 6670.0 129.070389 3241.0 131.049835 4548.0 133.064728 120128.0 135.044327 14526.0 136.015564 13245.0 137.023315 352154.0 145.064651 4194.0 147.044235 20095.0 152.061844 21548.0 153.069153 24740.0 154.025955 112420.0 154.07782 3439.0 155.085144 5170.0 156.057602 11988.0 157.064987 12829.0 158.072754 2973.0 159.044006 3884.0 163.038879 69959.0 165.069809 19113.0 167.085785 6807.0 168.056519 5108.0 169.064194 25870.0 170.072678 80201.0 171.080307 19067.0 176.047363 5814.0 180.057281 6245.0 181.064606 119439.0 182.072601 85668.0 183.080597 11978.0 184.051804 12849.0 185.095978 22082.0 187.039062 4009.0 195.079926 29655.0 195.518539 3217.0 197.04007 5840.0 197.059586 115013.0 198.067444 162398.0 199.074509 13283.0 200.046814 24772.0 209.059845 33981.0 210.067719 18647.0 211.074432 5175.0 212.0466 11359.0 212.082962 3919.0 213.090897 687411.0 225.05452 185622.0 226.062225 241344.0 228.040619 3685.0 236.047485 4042.0 237.054382 445916.0 239.070862 4467.0 241.085983 12607.0 251.068542 3771.0 253.049332 305068.0 254.056976 229692.0 268.071259 3272.0 269.080475 2639644.0 270.547882 3191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117036 PEPMASS=571.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7-Dihydroxy-4'-methoxyflavanone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 INCHIAUX=HMUJXQRRKBLVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117036 SCANS=14602 76.852089 2344.0 85.540413 2606.0 88.215553 3041.0 146.961349 3405.0 165.017303 3108.0 174.95723 4721.0 177.662094 2524.0 245.509827 3063.0 285.076996 6481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117037 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7-Dihydroxy-4'-methoxyflavanone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3 INCHIAUX=HMUJXQRRKBLVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117037 SCANS=14603 56.17635 2217.0 63.023491 8211.0 65.002792 9168.0 78.958992 2547.0 83.013573 9290.0 98.650009 2248.0 106.996193 2048.0 107.014023 20230.0 108.021957 17777.0 108.028908 1961.0 120.961746 4744.0 135.008408 2582.0 136.016617 21091.0 148.956085 4305.0 149.024216 39441.0 151.00383 16964.0 164.011703 20327.0 166.185501 2399.0 168.81308 2376.0 175.077087 2464.0 177.483627 2263.0 196.000992 53344.0 216.920792 3011.0 227.032562 2607.0 228.042908 3457.0 243.067154 5140.0 257.07962 2491.0 270.053497 3474.0 285.040161 28667.0 285.075989 147009.0 285.206726 16807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117038 PEPMASS=363.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-chloro-4,5-difluorophenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(F)c(F)cc3Cl)c2c1 INCHI=InChI=1S/C19H17ClF2N2O/c1-10-3-4-18-13(7-10)12(11(2)24-18)5-6-23-19(25)14-8-16(21)17(22)9-15(14)20/h3-4,7-9,24H,5-6H2,1-2H3,(H,23,25) INCHIAUX=PEQURSLJHLEBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117038 SCANS=14604 63.807159 2917.0 66.679359 3185.0 90.173042 3778.0 90.977211 3616.0 91.054268 25859.0 102.091217 5131.0 105.069946 13449.0 115.054237 5189.0 116.06179 5207.0 117.070267 3610.0 118.640739 3336.0 128.060989 6744.0 129.069473 31021.0 130.065048 31198.0 130.075485 4477.0 131.072968 73873.0 131.085342 130595.0 132.080444 3888.0 133.393372 3311.0 143.085632 15548.0 144.081055 61044.0 145.087952 25927.0 145.101166 47196.0 146.096313 20561.0 153.069809 4725.0 154.064148 4671.0 155.072571 11698.0 155.085709 56812.0 156.080643 163207.0 157.088623 2484858.0 158.097031 39874.0 159.099762 21167.0 170.096375 80407.0 171.104431 43700.0 172.112015 8008729.0 174.958252 7172.0 174.975266 216444.0 176.972229 167899.0 185.106689 6874.0 186.115082 33802.0 218.017838 111215.0 271.178467 4037.0 328.070709 5474.0 346.080444 16320.0 362.798798 6193.0 363.107941 596579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117039 PEPMASS=385.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-chloro-4,5-difluorophenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(F)c(F)cc3Cl)c2c1 INCHI=InChI=1S/C19H17ClF2N2O/c1-10-3-4-18-13(7-10)12(11(2)24-18)5-6-23-19(25)14-8-16(21)17(22)9-15(14)20/h3-4,7-9,24H,5-6H2,1-2H3,(H,23,25) INCHIAUX=PEQURSLJHLEBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117039 SCANS=14605 56.48634 2458.0 66.737663 2365.0 97.844177 2561.0 102.542297 2905.0 104.978256 2802.0 136.193176 2822.0 157.088608 22989.0 158.091888 5354.0 172.112076 70229.0 173.116272 28890.0 174.119217 3003.0 336.293243 3521.0 384.578156 22965.0 385.088837 2135304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117040 PEPMASS=361.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-chloro-4,5-difluorophenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(F)c(F)cc3Cl)c2c1 INCHI=InChI=1S/C19H17ClF2N2O/c1-10-3-4-18-13(7-10)12(11(2)24-18)5-6-23-19(25)14-8-16(21)17(22)9-15(14)20/h3-4,7-9,24H,5-6H2,1-2H3,(H,23,25) INCHIAUX=PEQURSLJHLEBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117040 SCANS=14606 50.434158 2283.0 57.007 2156.0 66.740692 2508.0 67.038834 2193.0 68.995499 3065.0 73.951477 2703.0 78.805321 2326.0 86.947891 2370.0 92.376167 2437.0 92.995628 11804.0 100.565979 2483.0 106.071663 2583.0 110.001862 2717.0 146.98172 71585.0 189.987717 21450.0 190.97226 3899.0 199.076904 5404.0 204.989929 15261.0 213.10347 106243.0 224.996048 3888.0 228.989746 4207.0 254.986694 43581.0 266.982208 2612.0 290.987 2538.0 292.985229 2697.0 312.409027 2335.0 320.978699 12691.0 340.984131 29031.0 360.991302 43172.0 361.092804 238097.0 454.222656 2376.0 468.679993 2341.0 633.802368 2661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117041 PEPMASS=407.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-chloro-4,5-difluorophenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(F)c(F)cc3Cl)c2c1 INCHI=InChI=1S/C19H17ClF2N2O/c1-10-3-4-18-13(7-10)12(11(2)24-18)5-6-23-19(25)14-8-16(21)17(22)9-15(14)20/h3-4,7-9,24H,5-6H2,1-2H3,(H,23,25) INCHIAUX=PEQURSLJHLEBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117041 SCANS=14607 53.73698 2440.0 54.12701 2256.0 58.94614 2164.0 60.279099 2260.0 82.404419 2375.0 92.995972 13152.0 104.287453 2680.0 116.995796 2229.0 118.99263 4854.0 130.992844 3389.0 136.758392 2982.0 142.992874 5071.0 146.983658 3193.0 154.992706 2208.0 192.990173 14883.0 197.648376 2520.0 204.989182 2579.0 208.894165 10902.0 208.915329 2220.0 213.103989 15133.0 242.986923 12049.0 254.986511 5589.0 266.988403 4029.0 270.981415 3121.0 290.984619 4368.0 292.985046 4777.0 299.057709 2736.0 303.242432 4343.0 316.982605 11714.0 342.980438 38734.0 344.985443 2452.0 361.092743 78672.0 366.980438 28939.0 386.986786 17349.0 406.980621 23065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117042 PEPMASS=286.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(C)ccc2C)cc1OC INCHI=InChI=1S/C17H19NO3/c1-11-5-6-12(2)14(9-11)18-17(19)13-7-8-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19) INCHIAUX=SLTUGLOWPHFQPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117042 SCANS=14608 50.01572 38280.0 51.023579 49717.0 53.039089 152205.0 53.47752 30405.0 55.018372 236519.0 55.054661 52217.0 57.034328 41211.0 65.039093 632536.0 66.046883 1135781.0 66.741753 36204.0 67.054688 200088.0 68.025864 137893.0 68.997513 798783.0 69.03392 434242.0 74.657593 31351.0 75.044357 73519.0 77.038857 430967.0 78.046494 64380.0 79.018059 291211.0 79.054558 6276868.0 80.026031 64128.0 81.033813 453831.0 81.070152 1118968.0 82.04174 514212.0 83.049316 226427.0 85.028648 218967.0 87.292603 31350.0 91.054329 428253.0 92.025528 339252.0 93.033524 49493.0 93.070061 42873.0 94.041443 2725565.0 95.01281 218105.0 95.049248 779077.0 96.056976 46792.0 97.028374 227092.0 98.029503 56548.0 98.036339 1036303.0 98.04351 38197.0 99.043694 33314.0 103.054459 294377.0 105.033707 518181.0 105.044601 202209.0 105.069908 3686838.0 107.012917 83085.0 107.041283 63437.0 107.049179 1627651.0 108.057114 166520.0 109.028473 2991220.0 109.064827 3104901.0 110.036369 45354.0 111.007729 983049.0 111.044403 44815.0 113.059593 65687.0 120.057564 392971.0 120.080803 3972414.0 121.028488 476723.0 122.036201 4193941.0 123.043938 35492.0 123.080551 919629.0 124.051918 18429734.0 125.022957 37090.0 125.059647 71685.0 126.031128 2552836.0 133.075882 357455.0 135.044174 159404.0 137.023361 243320.0 137.059311 368984.0 138.067642 198929.0 139.075348 11036818.0 140.047897 33546.0 141.054321 793976.0 148.075592 3373256.0 150.031464 57597.0 153.05426 58572.0 154.025879 480019.0 155.070221 4379311.0 164.069778 52618.0 164.504684 123043.0 165.054581 108847256.0 165.606644 79615.0 185.400238 41840.0 209.930939 54566.0 271.120575 130791.0 284.888306 69780.0 286.143494 64195052.0 287.402374 61683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117043 PEPMASS=308.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2,5-dimethylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(C)ccc2C)cc1OC INCHI=InChI=1S/C17H19NO3/c1-11-5-6-12(2)14(9-11)18-17(19)13-7-8-15(20-3)16(10-13)21-4/h5-10H,1-4H3,(H,18,19) INCHIAUX=SLTUGLOWPHFQPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117043 SCANS=14609 61.702309 5564.0 62.683632 5136.0 72.564499 5892.0 74.378723 4821.0 76.106041 5285.0 92.371269 7218.0 293.103424 7312.0 308.125488 6352548.0 325.342194 5567.0 326.135986 31704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117044 PEPMASS=334.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=JXPQMHIXNPWEEK-UHFFFAOYSA-N CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C22H23NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13-14,16-17,23H2 INCHIAUX=JXPQMHIXNPWEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117044 SCANS=14610 51.02356 4266.0 63.023319 7806.0 65.038971 225741.0 69.640404 3590.0 79.05455 5805.0 89.038849 4877.0 90.829788 4455.0 91.054329 9283420.0 91.2798 4208.0 103.053932 47904.0 105.033447 14595.0 105.069633 34918.0 109.065376 7009.0 109.627136 3245.0 115.054077 26172.0 117.070107 5997.0 119.049133 161040.0 129.069595 5150.0 131.048508 4196.0 132.080109 6496.0 135.043152 3589.0 137.059601 595459.0 141.069717 93795.0 149.059448 78428.0 149.88797 3516.0 152.062592 5423.0 153.069672 122288.0 154.077713 8038.0 165.057373 6374.0 165.069687 400153.0 166.07753 1024618.0 167.085724 5607.0 169.100845 6678.0 178.077133 26420.0 179.085373 226966.0 180.093414 18354.0 181.100967 2796810.0 183.080994 4443.0 193.10051 14254.0 195.116043 5588.0 197.096542 6037.0 213.090927 22448.0 221.095551 5913.0 225.090729 291375.0 239.105484 8240.0 260.118164 3778.0 271.147339 4275.0 289.158203 17290.0 296.174805 3647.0 299.142273 23843.0 317.152802 1257038.0 334.179352 212665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117045 PEPMASS=356.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=JXPQMHIXNPWEEK-UHFFFAOYSA-N CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C22H23NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13-14,16-17,23H2 INCHIAUX=JXPQMHIXNPWEEK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117045 SCANS=14611 54.379768 2489.0 74.522369 2406.0 96.66523 2544.0 104.715569 2524.0 118.649391 3226.0 144.018143 3618.0 145.025879 338092.0 156.686539 2627.0 157.025665 3884.0 165.213669 2505.0 174.052429 356405.0 185.393784 2571.0 192.062927 3379.0 201.746597 2390.0 203.776489 2726.0 209.76265 2781.0 209.78125 4441.0 215.078629 4389.0 227.694366 2679.0 235.072189 23058.0 248.080765 33790.0 252.249741 2831.0 265.106781 200917.0 327.13266 4717.0 339.134918 175558.0 348.784607 2932.0 356.161407 329961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117046 PEPMASS=271.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9ClO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QIMAXWFBDUTNFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117046 SCANS=14612 60.001419 2130.0 60.54171 1942.0 60.938648 2239.0 61.949131 2191.0 104.295952 2627.0 108.990387 2739.0 118.660873 3430.0 154.992538 5392.0 157.978302 2130.0 187.104202 2296.0 204.989914 17091.0 227.026611 10797.0 242.013947 4443.0 243.021713 32155.0 270.981873 19937.0 271.016327 228102.0 272.025665 2082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117047 PEPMASS=273.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9ClO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QIMAXWFBDUTNFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117047 SCANS=14613 55.018311 13681.0 61.238319 3126.0 66.73922 3271.0 68.997383 23822.0 75.706963 3410.0 104.193657 3336.0 114.256187 3304.0 136.202545 4897.0 152.061829 47835.0 153.06958 197875.0 154.077545 110917.0 165.069611 251867.0 166.077469 200795.0 168.056717 31729.0 175.030792 27495.0 176.061539 21158.0 181.064438 1094079.0 182.072296 2793720.0 189.045853 18942.0 192.056473 14191.0 193.065536 6447.0 194.072281 446463.0 196.052338 6037.0 199.03064 165224.0 199.074722 27141.0 201.045822 5626.0 209.058792 22450.0 209.074829 10278.0 210.067139 2995648.0 211.029755 4085.0 215.024887 25519.0 217.041016 3247356.0 227.038208 10719.0 228.032135 4588.0 229.0401 26466.0 237.054108 202683.0 238.061844 455362.0 245.034393 98199.0 273.030579 6468020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117048 PEPMASS=543.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9ClO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QIMAXWFBDUTNFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117048 SCANS=14614 63.552269 2420.0 65.74514 2467.0 86.626343 2762.0 108.860023 2332.0 117.546204 2417.0 134.203873 2818.0 181.980865 2565.0 209.549103 4818.0 227.026352 6197.0 242.013794 11538.0 243.021103 33910.0 271.016541 383492.0 468.727722 3528.0 475.74176 3260.0 503.032715 2843.0 533.744202 2989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117049 PEPMASS=272.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9ClO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QIMAXWFBDUTNFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117049 SCANS=14615 52.46051 2044.0 53.18985 2345.0 55.16608 2433.0 63.978409 2469.0 75.661537 2262.0 84.96019 2917.0 153.069427 27249.0 159.104736 2535.0 181.064407 74354.0 188.038177 17050.0 192.498184 2192.0 212.138748 2819.0 236.320953 2409.0 244.027985 737391.0 248.901962 3034.0 271.014435 2958.0 272.022705 475297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117050 PEPMASS=501.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-Ethoxyphenyl)-4-oxo-4H-chromen-3-yl 4-bromobenzenesulfonate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H17BrO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=GAPQZHJGHFTHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117050 SCANS=14616 59.744259 3210.0 82.3899 4196.0 87.505783 3508.0 92.367577 4514.0 94.041458 15447.0 102.446518 3707.0 104.273399 5619.0 105.033386 8136.0 121.028557 122286.0 130.948792 5633.0 131.197662 3889.0 134.036316 45786.0 141.069855 17476.0 152.061905 4982.0 161.023529 4335.0 169.065323 18551.0 170.071991 4408.0 172.959488 5976.0 181.064819 115949.0 181.08197 6713.0 182.955399 5697.0 197.059784 493945.0 198.067444 14666.0 209.060867 5526.0 211.981873 3606.0 225.054611 345379.0 226.0625 746645.0 237.054764 208507.0 242.272064 4243.0 253.049591 4589252.0 254.057266 2291754.0 281.08078 210216.0 282.088531 3607220.0 320.049774 3990.0 500.999725 660698.0 508.088074 4576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117051 PEPMASS=522.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-Ethoxyphenyl)-4-oxo-4H-chromen-3-yl 4-bromobenzenesulfonate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H17BrO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=GAPQZHJGHFTHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117051 SCANS=14617 81.267303 4338.0 90.079262 3302.0 104.278343 4282.0 218.161896 3335.0 225.054626 29509.0 275.031036 134135.0 303.062653 4203.0 304.070343 8626293.0 322.078705 25921.0 334.456421 3374.0 345.096375 57428.0 503.348419 4261.0 522.981812 1125606.0 564.011658 4275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117052 PEPMASS=501.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-Ethoxyphenyl)-4-oxo-4H-chromen-3-yl 4-bromobenzenesulfonate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H17BrO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=GAPQZHJGHFTHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117052 SCANS=14618 71.28672 3287.0 73.951973 3727.0 77.374283 3564.0 79.018127 4378.0 79.400772 3535.0 90.976227 4354.0 94.041237 6978.0 121.027992 90114.0 130.94873 6600.0 134.035889 31694.0 141.069855 5682.0 162.067444 5881.0 169.062988 5343.0 181.064407 100854.0 182.955109 6619.0 197.059235 328916.0 198.067062 19163.0 199.555588 4704.0 209.05864 4512.0 225.054001 367018.0 226.061874 772582.0 237.054016 204024.0 252.042587 5796.0 253.04892 4816527.0 254.05658 4509572.0 281.08017 343410.0 282.087799 5168752.0 500.998779 1742277.0 528.143005 4608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117053 PEPMASS=522.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-Ethoxyphenyl)-4-oxo-4H-chromen-3-yl 4-bromobenzenesulfonate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Br)cc2)cc1 INCHI=InChI=1S/C23H17BrO6S/c1-2-28-17-11-7-15(8-12-17)22-23(21(25)19-5-3-4-6-20(19)29-22)30-31(26,27)18-13-9-16(24)10-14-18/h3-14H,2H2,1H3 INCHIAUX=GAPQZHJGHFTHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117053 SCANS=14619 76.815117 3096.0 92.369392 3677.0 106.653313 3245.0 225.052963 14218.0 242.847488 3147.0 275.030823 61408.0 304.069763 4163163.0 322.080994 7270.0 345.096436 60547.0 522.981323 586482.0 564.01123 5402.0 954.26355 4012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117054 PEPMASS=376.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-bromophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1ccc(Br)cc1)NCC2 INCHI=InChI=1S/C19H22BrNO2/c1-3-22-17-11-14-9-10-21-19(13-5-7-15(20)8-6-13)16(14)12-18(17)23-4-2/h5-8,11-12,19,21H,3-4,9-10H2,1-2H3 INCHIAUX=KOYWTXBINRJTAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117054 SCANS=14620 58.719261 3432.0 60.563141 5428.0 61.79158 3688.0 65.038834 5447.0 66.046791 75272.0 66.773239 3583.0 76.461433 4098.0 78.047234 4555.0 79.05439 4323.0 81.070053 4345.0 89.032921 7592.0 89.038628 117994.0 90.046509 320093.0 91.04834 7999.0 91.054337 181826.0 92.415611 4236.0 94.04129 6162.0 94.06501 19821.0 95.048988 7515.0 97.028427 8891.0 104.049057 15791.0 104.061737 7718.0 104.333183 4327.0 105.069588 3883.0 106.06443 7462.0 107.049019 19377.0 109.064774 25262.0 115.054314 6387.0 117.057053 24585.0 118.065102 57993.0 119.049103 141499.0 121.064568 9766.0 122.059853 141074.0 123.043983 104361.0 124.052353 37997.0 126.608017 3939.0 130.064957 8113.0 131.073029 17825.0 132.044281 49562.0 132.055054 6105.0 132.080688 7916.0 133.052094 7144.0 133.064346 8698.0 134.059982 40274.0 135.044067 4742.0 135.068054 17205.0 135.079819 5753.0 136.051605 22217.0 136.075668 104052.0 137.059631 523128.0 141.069733 18517.0 146.059982 228686.0 147.04393 22630.0 147.067215 30028.0 148.076447 6220.0 149.05986 16035.0 150.054855 477805.0 150.090973 31318.0 151.062149 25375.0 151.075317 76845.0 152.06221 23493.0 152.083191 18102.0 153.069275 6571.0 156.964584 22852.0 160.07547 9250.0 161.082108 5359.0 162.05455 37222.0 164.070709 19181.0 164.083694 9243.0 165.070267 39346.0 165.090881 239963.0 166.077637 244696.0 167.085403 55627.0 168.092728 5956.0 168.394196 6866.0 168.964615 9969414.0 169.538986 7066.0 174.090973 41038.0 175.099091 236927.0 177.069916 16069.0 178.085663 401283.0 179.09285 72522.0 179.107422 33968.0 180.05751 31367.0 180.092773 15907.0 180.113373 8759.0 181.063889 34668.0 182.071793 5257.0 182.98027 9385.0 183.080048 81694.0 183.975449 307207.0 184.088348 24509.0 190.084991 6523.0 191.093704 8179.0 192.101395 7314.0 192.964417 79350.0 193.065201 18035.0 193.122192 280792.0 194.072525 328220.0 195.080261 352768.0 196.087723 36020.0 197.05986 33956.0 198.067368 10129.0 205.06459 66777.0 206.072479 351209.0 206.116577 20372.0 207.080307 96126.0 207.125198 392505.0 208.088562 28562.0 209.058914 7548.0 209.989929 7176.0 210.066803 45467.0 211.075073 210336.0 212.082397 83506.0 220.132828 93170.0 222.066483 5930.0 223.0495 7629.0 223.07518 383600.0 223.110855 64679.0 224.082932 389575.0 235.11087 31867.0 238.097244 16992.0 239.106842 37400.0 240.11351 9964.0 242.980362 22970.0 244.995987 22819.0 251.106033 79564.0 252.114685 129798.0 256.995575 261898.0 258.976044 5399.0 263.006378 6910.0 268.14505 23178.0 270.973389 6838.0 272.99057 27404.0 273.999237 9591.0 275.006744 8079.0 276.985229 59902.0 279.136841 17707.0 280.145081 170801.0 284.990448 318985.0 285.998291 55170.0 287.005493 5307.0 291.001007 191424.0 296.164398 9986.0 300.986237 33764.0 301.992981 20219.0 303.001617 69577.0 305.0177 28850.0 313.021027 7361.0 314.029053 51245.0 317.018616 7136.0 318.017426 6835.0 319.03302 161381.0 320.008881 8880.0 330.022064 9366.0 331.031738 172411.0 333.0495 39436.0 345.047668 39722.0 347.062531 130072.0 348.047485 6890.0 359.063324 845271.0 376.090057 5531268.0 377.997284 4760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117055 PEPMASS=375.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-bromophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1OCC)C(c1ccc(Br)cc1)NCC2 INCHI=InChI=1S/C19H22BrNO2/c1-3-22-17-11-14-9-10-21-19(13-5-7-15(20)8-6-13)16(14)12-18(17)23-4-2/h5-8,11-12,19,21H,3-4,9-10H2,1-2H3 INCHIAUX=KOYWTXBINRJTAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117055 SCANS=14621 64.706146 2394.0 69.149323 2790.0 71.174507 2195.0 73.084473 2011.0 73.984772 2594.0 73.989487 2752.0 75.513008 2325.0 82.436577 3344.0 88.51181 2333.0 92.422661 3877.0 107.399643 2488.0 109.009918 2347.0 118.71035 2872.0 136.280228 2491.0 162.055313 3620.0 249.388199 2588.0 289.007263 3921.0 290.015137 16112.0 291.019806 13273.0 317.002502 26357.0 318.008118 94976.0 319.015717 92494.0 319.055298 5175.0 331.015778 30329.0 345.029663 4723.0 346.043732 16161.0 347.046875 76620.0 375.078186 273442.0 399.8862 2380.0 436.169373 2403.0 739.463196 2545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117056 PEPMASS=254.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-methoxyphenyl)-N-phenylprop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-7-13(8-11-15)9-12-16(18)17-14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-9+ INCHIAUX=XICCSKWKPWAILC-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117056 SCANS=14622 53.03915 5158.0 66.046669 13758.0 77.039032 4009.0 79.054489 131569.0 82.398727 4712.0 89.03891 5696.0 90.046989 6007.0 91.05426 5344.0 92.049454 33004.0 94.065163 297377.0 95.049362 4712.0 102.046097 4297.0 103.054024 124892.0 105.069817 144959.0 115.05378 5296.0 118.04113 192268.0 118.649292 3458.0 120.044907 31820.0 120.056686 69820.0 133.064651 2901898.0 135.080215 94733.0 136.209717 4641.0 146.034882 5779.0 146.059799 13526.0 147.600754 3347.0 161.059494 7090861.0 165.937469 6375.0 183.947937 4014.0 212.104782 10737.0 213.903427 5087.0 239.093567 3656.0 254.11705 3173744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117057 PEPMASS=276.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-methoxyphenyl)-N-phenylprop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-7-13(8-11-15)9-12-16(18)17-14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-9+ INCHIAUX=XICCSKWKPWAILC-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117057 SCANS=14623 56.24231 2100.0 58.960838 15071.0 82.396477 2433.0 99.986763 10248.0 118.924553 2568.0 121.028381 3680.0 124.740196 2162.0 184.143539 2367.0 197.607727 2151.0 205.309891 2027.0 239.078949 2285.0 243.724564 2409.0 247.589127 2347.0 252.949753 2577.0 276.099091 245223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117058 PEPMASS=252.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-methoxyphenyl)-N-phenylprop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-7-13(8-11-15)9-12-16(18)17-14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-9+ INCHIAUX=XICCSKWKPWAILC-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117058 SCANS=14624 53.61327 2125.0 60.258419 2374.0 65.796623 2191.0 71.1632 2158.0 73.960922 3200.0 92.045097 2411.0 92.050591 48897.0 117.034523 75849.0 119.050034 8272.0 121.029472 19606.0 133.029785 4865.0 136.229492 2325.0 144.044937 3867.0 145.03006 2767.0 157.821182 2485.0 193.064484 4787.0 208.077682 19803.0 236.071976 575417.0 237.081772 2752.0 252.103363 482192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117059 PEPMASS=298.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-methoxyphenyl)-N-phenylprop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2ccccc2)cc1 INCHI=InChI=1S/C16H15NO2/c1-19-15-10-7-13(8-11-15)9-12-16(18)17-14-5-3-2-4-6-14/h2-12H,1H3,(H,17,18)/b12-9+ INCHIAUX=XICCSKWKPWAILC-FMIVXFBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117059 SCANS=14625 57.185261 2290.0 59.473621 2499.0 61.338112 1962.0 76.95874 2009.0 80.917007 8878.0 92.388786 2862.0 94.813347 2225.0 103.920792 4120.0 104.298431 3613.0 164.936722 2145.0 168.697739 2361.0 179.935852 4577.0 183.012939 2068.0 197.801331 2947.0 236.072403 22179.0 252.103073 24844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117060 PEPMASS=196.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(=O)O)cc1 INCHI=InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=GEYBMYRBIABFTA-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117060 SCANS=14626 51.94059 14240.0 55.61515 2942.0 56.965179 3474.0 67.935333 5243.0 72.937737 3760.0 79.054764 12619.0 82.400688 2912.0 83.930267 13037.0 84.59893 2760.0 84.866348 2742.0 85.945663 4304.0 86.079117 2674.0 91.05439 38641.0 91.05896 2382.0 92.378754 2685.0 93.070251 13228.0 94.041649 25391.0 101.950142 3929.0 102.948402 5733.0 103.054337 15934.0 105.070053 54302.0 107.049454 6506.0 108.056992 13209.0 109.064972 299232.0 113.964104 5171.0 117.93502 6282.0 118.041542 11205.0 118.065247 266149.0 118.653526 3045.0 118.943413 15374.0 119.049248 3451.0 119.07312 22307.0 119.951027 13801.0 119.960228 2999.0 120.057152 2636.0 121.064949 237508.0 123.080887 40907.0 125.964157 5239.0 130.15181 3175.0 131.95105 15659.0 133.064972 505439.0 135.067993 44052.0 135.080444 44533.0 137.059921 1394094.0 140.951782 11448.0 143.975021 3845.0 149.961731 24026.0 150.091553 1203433.0 151.075302 17615.0 161.059875 126265.0 167.972748 3694.0 172.977539 17066.0 179.070419 719744.0 196.013077 3907.0 196.097076 53136.0 235.937042 2636.0 235.967133 2494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117061 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(=O)O)cc1 INCHI=InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=GEYBMYRBIABFTA-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117061 SCANS=14627 50.25383 2016.0 50.461601 1892.0 50.832989 2198.0 51.76981 2018.0 51.93568 1762.0 72.008919 19987.0 78.429482 2122.0 87.251534 2034.0 87.688873 2064.0 87.694778 1883.0 118.663437 2242.0 119.050369 34732.0 122.745132 2153.0 133.065826 2294.0 134.491791 1908.0 143.734421 2085.0 151.618469 2408.0 177.055923 46002.0 194.082489 78438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117062 PEPMASS=446.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2-chlorophenyl)methyl]-5-(3,4,5-trimethoxyphenyl)-4-azabicyclo[4.4.0]decan -1-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2Cc2ccccc2Cl)cc(OC)c1OC INCHI=InChI=1S/C25H32ClNO4/c1-29-21-14-18(15-22(30-2)24(21)31-3)23-19-9-6-7-11-25(19,28)12-13-27(23)16-17-8-4-5-10-20(17)26/h4-5,8,10,14-15,19,23,28H,6-7,9,11-13,16H2,1-3H3 INCHIAUX=FHCDSSAQYVTDRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117062 SCANS=14628 55.13961 4110.0 63.023472 6795.0 65.038803 8345.0 67.050583 7598.0 67.054604 190927.0 73.955437 4291.0 74.863617 3922.0 76.187798 3984.0 79.054497 45576.0 81.070061 34468.0 89.038452 78614.0 90.046471 17649.0 91.054314 39103.0 93.069672 7753.0 95.049522 6339.0 95.08548 5631.0 98.999489 25179.0 105.070023 6691.0 106.040817 5954.0 108.057198 4790.0 109.064819 7306.0 109.088333 7084.0 109.101341 61673.0 116.061981 8899.0 119.085312 5281.0 120.056839 6151.0 121.064133 7965.0 122.095642 4911.0 123.0438 18624.0 125.015213 11778240.0 125.376427 5651.0 127.011719 6218.0 136.051788 17005.0 136.111649 7284.0 137.059479 45548.0 138.067444 48198.0 148.051727 252964.0 149.060287 4564.0 151.029724 74744.0 151.07489 21311.0 154.041672 2515179.0 165.055252 8842.0 166.041702 65424.0 166.062241 120464.0 167.069611 15760.0 168.057266 726334.0 169.085266 7436.0 176.082947 16935.0 177.077759 5483.0 180.076523 6761.0 181.085739 3727953.0 188.082794 4533.0 192.077988 8359.0 195.101974 7246.0 199.111389 5826.0 201.090164 16063.0 202.098145 8444.0 203.106888 5623.0 207.102081 30466.0 215.106232 9383.0 219.100983 17301.0 227.107819 6994.0 228.113937 10112.0 229.121902 27194.0 230.130569 16438.0 233.11676 8043.0 242.130173 5063.0 243.137329 16572.0 244.145599 38725.0 253.879227 4160.0 259.13324 4915.0 261.147644 22116.0 270.146698 5909.0 274.147003 4498.0 275.16333 72013.0 279.158539 269387.0 288.158356 8952.0 293.173645 9098.0 302.174652 9179.0 428.197937 859415.0 433.884491 4099.0 443.244263 3909.0 446.208405 3333655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117063 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(4-methylphenyl)-4-oxo-2-(phenylmethylamino)butanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)CC(NCc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO3/c1-13-7-9-15(10-8-13)17(20)11-16(18(21)22)19-12-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3,(H,21,22) INCHIAUX=GFHSBTWOOOZTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117063 SCANS=14629 50.01561 4088.0 63.02335 7206.0 65.038971 177841.0 65.042824 6876.0 79.054527 4071.0 84.959686 4308.0 89.03907 8347.0 91.054359 14353228.0 99.264549 4488.0 118.065018 68163.0 119.049103 199026.0 119.05896 7122.0 131.085709 5327.0 132.080795 14143.0 135.080353 94116.0 136.70108 4028.0 162.090607 4531.0 164.070465 4342438.0 172.507843 4136.0 173.583984 3616.0 252.137512 44886.0 260.190735 3571.0 268.672272 4038.0 298.143066 458941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117064 PEPMASS=296.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-(4-methylphenyl)-4-oxo-2-(phenylmethylamino)butanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)CC(NCc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO3/c1-13-7-9-15(10-8-13)17(20)11-16(18(21)22)19-12-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3,(H,21,22) INCHIAUX=GFHSBTWOOOZTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117064 SCANS=14630 50.696541 2172.0 77.653374 2014.0 84.144791 2340.0 92.387749 3004.0 97.688316 2445.0 117.070961 174691.0 119.050247 22734.0 133.06572 25390.0 143.050034 2850.0 145.065918 102309.0 160.076935 3079.0 161.061096 40140.0 162.056107 13763.0 189.055923 660294.0 296.131073 2787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117065 PEPMASS=320.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(4-methylphenyl)-4-oxo-2-(phenylmethylamino)butanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)CC(NCc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO3/c1-13-7-9-15(10-8-13)17(20)11-16(18(21)22)19-12-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3,(H,21,22) INCHIAUX=GFHSBTWOOOZTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117065 SCANS=14631 53.002708 4377.0 53.035339 2273.0 54.52256 2758.0 57.583248 2136.0 64.549683 2317.0 82.394829 3175.0 87.034897 2762.0 91.054092 19198.0 93.069878 45137.0 99.007767 16623.0 101.583282 2234.0 113.014236 5710.0 115.053879 11194.0 116.911369 2363.0 117.069839 35539.0 119.049088 74132.0 121.064751 104344.0 130.041077 637267.0 136.202042 3167.0 137.931381 2735.0 142.062622 82840.0 145.064774 137026.0 152.51532 2397.0 160.073212 12626.0 163.076935 7834.0 173.059433 87862.0 186.052383 588900.0 191.070251 45838.0 213.051956 254511.0 265.01181 2876.0 289.025024 2518.0 320.130585 107971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117066 PEPMASS=593.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-(4-methylphenyl)-4-oxo-2-(phenylmethylamino)butanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)CC(NCc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO3/c1-13-7-9-15(10-8-13)17(20)11-16(18(21)22)19-12-14-5-3-2-4-6-14/h2-10,16,19H,11-12H2,1H3,(H,21,22) INCHIAUX=GFHSBTWOOOZTDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117066 SCANS=14632 67.136993 2331.0 73.962517 3167.0 75.281013 2356.0 87.9851 2702.0 117.070953 16687.0 136.228302 2672.0 145.066437 2860.0 157.993607 3304.0 189.05603 45827.0 208.45845 12429.0 296.12912 3605.0 424.657623 2945.0 571.615906 3084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117067 PEPMASS=308.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneadenosine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1 INCHI=InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 INCHIAUX=LCCLUOXEZAHUNS-WOUKDFQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117067 SCANS=14633 55.054779 10151.0 59.046131 9474.0 59.04953 257629.0 66.021767 5977.0 67.029793 6395.0 69.03376 109539.0 71.013046 542900.0 73.028763 38726.0 73.065163 19327.0 74.096718 7849.0 84.95948 5833.0 85.028473 18831.0 87.044144 5667.0 92.383423 4868.0 94.039909 91603.0 97.028458 24663.0 101.059563 23978.0 112.050148 5127.0 115.038712 15601.0 119.035011 161446.0 129.054626 8175.0 135.016891 7496.0 135.053024 5770.0 135.652237 20969.0 136.061691 26521624.0 136.473343 20382.0 137.045593 117074.0 173.079285 43949.0 210.359482 5185.0 308.093445 236997.0 308.134125 2318481.0 463.181763 5251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117068 PEPMASS=330.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneadenosine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1 INCHI=InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1 INCHIAUX=LCCLUOXEZAHUNS-WOUKDFQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117068 SCANS=14634 52.99659 2670.0 82.571693 2687.0 87.971352 4696.0 87.977074 79681.0 88.980202 4377.0 98.984062 3041.0 104.448547 2615.0 118.647346 2918.0 122.574013 3043.0 126.027763 3053.0 157.971863 2478.0 158.043839 32425.0 186.32074 2677.0 195.062469 3191.0 330.116638 3592808.0 331.667175 2813.0 331.711761 3048.0 336.124084 3121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117069 PEPMASS=298.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[5-(2-(3-pyridyl)piperidyl)pent-3-ynyloxy]propanenitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCCOCCC#CCN1CCCCC1c1cccnc1 INCHI=InChI=1S/C18H23N3O/c19-10-7-15-22-14-5-1-3-12-21-13-4-2-9-18(21)17-8-6-11-20-16-17/h6,8,11,16,18H,2,4-5,7,9,12-15H2 INCHIAUX=WFOPXJCHESDCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117069 SCANS=14635 50.811691 3275.0 53.003021 4449.0 53.03907 8237.0 54.034309 69927.0 55.018349 5036.0 55.054729 39019.0 56.050011 21853.0 59.139381 3110.0 65.038979 370318.0 67.041977 8691.0 67.054619 507063.0 68.049873 141044.0 69.070236 7230.0 70.065468 56915.0 79.054512 129300.0 80.049744 485295.0 81.033691 6197.0 81.05761 21883.0 81.070137 51130.0 82.041367 29846.0 82.065392 120217.0 83.049339 122410.0 83.073151 67711.0 84.044601 66929.0 84.080971 38276.0 91.054268 206435.0 92.049583 578531.0 93.057343 206822.0 93.069893 17492.0 94.065208 591453.0 95.049217 129724.0 95.056129 4240.0 96.04451 16635.0 96.080841 60929.0 102.054863 33608.0 103.054138 20028.0 105.070183 35974.0 106.065063 516209.0 107.072899 77883.0 108.044594 18073.0 108.080772 76206.0 109.088448 16879.0 110.059868 42786.0 115.054558 19192.0 117.05722 297547.0 117.069168 13092.0 118.065033 1105565.0 119.072906 36834.0 119.085403 14070.0 120.080711 1027208.0 121.088272 7025.0 122.096252 30279.0 127.705917 3726.0 128.062637 6869.0 129.069717 49309.0 130.065002 228535.0 131.072906 257679.0 131.084778 21499.0 132.080673 383325.0 133.076004 22265.0 133.088486 43163.0 134.096283 260415.0 135.104385 34688.0 136.075333 30353.0 141.06958 3838.0 143.073242 17822.0 143.91272 3484.0 144.080658 204871.0 145.077393 5316.0 145.08815 24560.0 146.096298 690662.0 147.091934 30149.0 147.103729 6129.0 148.111984 215061.0 148.125626 7486.0 153.101471 7871.0 156.080444 23320.0 157.088089 4694.0 157.974106 3996.0 158.096085 51952.0 159.090256 3833.0 161.107117 562673.0 162.114182 4840.0 163.122543 131512.0 165.08667 4350.0 165.102081 129882.0 167.072922 5665.0 168.080307 15065.0 169.088654 6025.0 170.096558 16256.0 171.104965 6570.0 172.112198 7899.0 173.106644 6648.0 175.122772 173312.0 179.118439 13436.0 180.080566 6646.0 182.096359 21874.0 184.112381 19271.0 191.11734 6036.0 198.127808 7647.0 199.122681 8221.0 201.10199 5340.0 205.132996 120179.0 208.113541 4468.0 210.127289 19661.0 215.118546 16015.0 217.133331 19331.0 219.148941 147921.0 225.138733 6737.0 227.154221 111035.0 229.133286 17615.0 241.132584 5234.0 245.161697 5525.0 255.148758 12767.0 269.164642 12781.0 271.17984 121414.0 281.164612 4731.0 296.860962 4275.0 298.190887 6426458.0 299.531799 4075.0 300.062408 5046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117070 PEPMASS=320.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[5-(2-(3-pyridyl)piperidyl)pent-3-ynyloxy]propanenitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCCOCCC#CCN1CCCCC1c1cccnc1 INCHI=InChI=1S/C18H23N3O/c19-10-7-15-22-14-5-1-3-12-21-13-4-2-9-18(21)17-8-6-11-20-16-17/h6,8,11,16,18H,2,4-5,7,9,12-15H2 INCHIAUX=WFOPXJCHESDCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117070 SCANS=14636 74.221817 2316.0 82.761002 2187.0 89.493637 2277.0 92.373352 2302.0 104.286568 2231.0 104.482353 2276.0 114.665314 2347.0 118.654259 2648.0 160.07338 17082.0 171.849258 2519.0 183.088226 3219.0 320.172791 655618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117071 PEPMASS=346.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-7-5-6-8-15(13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=SNQYYLLSIRZVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117071 SCANS=14637 53.038952 16719.0 61.99918 2261.0 65.038933 5257.0 73.944237 2881.0 75.044098 3713.0 79.049942 2964.0 79.054512 43365.0 81.033653 24716.0 81.070107 24111.0 82.386307 2725.0 85.027977 2618.0 90.075729 2108.0 95.049301 3855.0 96.0569 15261.0 108.056976 3522.0 109.028526 2925.0 109.064697 32984.0 111.080406 5635.0 113.059807 2937.0 117.056953 4984.0 118.637718 2599.0 121.02784 3122.0 122.036293 20463.0 124.051933 53068.0 128.046371 9212.0 132.08075 27885.0 137.02359 4874.0 139.07518 71942.0 141.017868 15437.0 149.083359 2356.0 151.03894 9623.0 152.046661 97951.0 156.041901 21307.0 160.075439 3331.0 178.086319 4656.0 184.036514 5116.0 185.081223 4648.0 192.064789 23941.0 194.080093 2373.0 195.064972 827580.0 208.059174 3921.0 222.075729 4852.0 238.106888 41730.0 244.059753 2927.0 328.15509 3423.0 346.164398 25209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117072 PEPMASS=368.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-7-5-6-8-15(13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=SNQYYLLSIRZVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117072 SCANS=14638 55.702801 2411.0 77.896553 2496.0 87.748909 2220.0 92.366463 3716.0 98.346764 2436.0 105.266693 2289.0 112.545143 2479.0 126.564407 2291.0 142.177597 2627.0 347.202881 2445.0 368.14621 1422129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117073 PEPMASS=390.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-7-5-6-8-15(13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=SNQYYLLSIRZVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117073 SCANS=14639 50.823811 2073.0 72.570183 2083.0 80.152153 2148.0 91.915947 2476.0 93.729637 2361.0 107.050423 21813.0 157.979813 2430.0 204.561493 2482.0 396.087891 2477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117074 PEPMASS=380.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C19H23NO5/c1-13-7-5-6-8-15(13)25-10-9-20-19(21)14-11-16(22-2)18(24-4)17(12-14)23-3/h5-8,11-12H,9-10H2,1-4H3,(H,20,21) INCHIAUX=SNQYYLLSIRZVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117074 SCANS=14640 73.958 2786.0 81.336601 2471.0 82.403748 2293.0 92.385429 3461.0 111.866272 2133.0 112.254799 2307.0 116.309097 2546.0 118.658737 2629.0 136.216446 2247.0 146.961319 4150.0 154.439682 2511.0 162.193604 2808.0 175.960129 2964.0 182.889099 2656.0 207.871689 4756.0 207.894287 7719.0 226.650681 2294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117075 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST069303 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CN2CCC34C(=C(C=O)C1CC23)Nc1ccccc14 INCHI=InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13-,17-,19+/m0/s1 INCHIAUX=VFUITWPFKLGEQA-UQZDHWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117075 SCANS=14641 55.01841 6414.0 55.054691 80760.0 56.049938 240516.0 57.070351 11685.0 58.065571 11014.0 62.7085 4042.0 65.038986 9269.0 65.224876 5047.0 67.054626 130228.0 68.04985 387107.0 69.033768 10522.0 69.070312 49166.0 70.065529 72956.0 72.044853 4542.0 73.952797 4902.0 79.049553 8362.0 79.054497 170568.0 80.049713 87113.0 81.070152 201460.0 82.065361 37974.0 83.049423 30486.0 83.085678 7453.0 84.080917 30086.0 91.054359 155305.0 92.049583 6475.0 93.057663 41446.0 93.069977 248045.0 94.028549 4635.0 94.065163 92081.0 94.072632 16615.0 95.049133 56519.0 95.073013 5854.0 95.085617 242128.0 96.04464 6400.0 96.080971 58870.0 97.064919 17843.0 98.059921 5537.0 98.096413 88025.0 103.0541 22838.0 105.069794 169093.0 106.065224 87688.0 107.049141 24262.0 107.07296 23309.0 107.085129 53427.0 108.044273 5708.0 108.080688 282646.0 109.064774 110165.0 110.059731 5982.0 110.096367 97807.0 115.054092 36207.0 117.057327 59530.0 117.069687 61572.0 118.065063 121157.0 118.65078 4988.0 119.04908 9886.0 119.073273 19173.0 119.085457 34524.0 120.044518 31036.0 120.080643 82098.0 121.064537 21823.0 122.059898 8574.0 122.096283 223445.0 123.079781 9831.0 124.075951 5456.0 124.112106 39327.0 125.115242 32065.0 128.061951 10147.0 129.069717 103975.0 130.065109 846125.0 131.073059 237013.0 131.085205 36889.0 132.044144 6588.0 132.080673 114177.0 133.064346 44543.0 134.09639 163440.0 135.080368 5119.0 136.075577 20089.0 136.111816 28340.0 141.069916 7045.0 142.054642 4597.0 142.065201 42216.0 143.060425 35869.0 143.072983 155237.0 143.085114 17310.0 144.045654 16175.0 144.080704 849842.0 145.064301 10365.0 146.060059 19115.0 146.096634 21348.0 147.067429 17266.0 147.080322 11286.0 147.103409 14159.0 148.075241 9211.0 148.111954 38074.0 150.091324 48696.0 153.070023 6279.0 154.06488 255988.0 154.078964 9354.0 155.060318 11269.0 155.07312 45195.0 156.04422 19110.0 156.067841 50762.0 156.080673 392687.0 157.077087 9738.0 157.08876 54054.0 158.060135 89339.0 158.096375 610757.0 159.091721 26129.0 160.075119 22643.0 162.091324 140631.0 164.107162 10376.0 165.069366 6771.0 166.064911 11050.0 166.078278 5329.0 167.059952 6410.0 167.072784 632891.0 168.080673 1657396.0 169.075684 613518.0 170.059982 178780.0 170.081833 51070.0 170.097107 80264.0 171.06694 25852.0 171.091476 787842.0 172.075455 177284.0 172.111954 27800.0 176.107071 9818.0 178.077621 18557.0 179.086578 7780.0 180.080582 1383625.0 181.07489 90374.0 181.088745 402219.0 181.101227 6325.0 182.059784 101429.0 182.082947 118061.0 182.096634 322661.0 183.067871 221724.0 183.091537 148236.0 184.075684 171510.0 184.099243 62275.0 184.114731 8264.0 185.084442 9318.0 185.106674 8033.0 186.091156 760308.0 191.072632 238375.0 191.090652 9805.0 192.080368 350947.0 193.088531 225507.0 194.06189 20986.0 194.096436 640751.0 195.068085 8605.0 195.090927 118565.0 195.105438 89288.0 196.076279 203596.0 196.112473 350686.0 197.068054 7736.0 197.085968 14166.0 197.105881 117360.0 198.09137 26242.0 198.128067 49138.0 199.086441 1142872.0 200.108627 36666.0 201.114609 9800.0 204.058426 7779.0 204.080521 293027.0 205.088516 593028.0 206.09758 517487.0 207.086838 46028.0 207.106964 510451.0 208.075317 106047.0 208.095444 53769.0 208.114685 530886.0 209.083603 45429.0 209.105087 264093.0 210.075989 28298.0 210.090668 62288.0 210.129242 331738.0 211.086044 76916.0 211.121704 35593.0 212.093506 88156.0 217.088242 374547.0 218.096252 500191.0 219.106476 396324.0 220.078445 88217.0 220.112274 1127790.0 221.083084 139553.0 221.107147 165051.0 221.121521 88087.0 222.09256 199657.0 222.127869 1161282.0 223.098251 61891.0 223.123459 26481.0 224.10965 86655.0 224.142914 20802.0 225.101974 9166.0 226.123383 9870.0 228.08226 7259.0 230.095932 71545.0 231.104172 193435.0 232.112457 466949.0 233.082977 12442.0 233.121796 273805.0 234.090744 94707.0 234.127228 193642.0 235.098587 262638.0 235.123901 182333.0 236.105377 64523.0 236.142654 389535.0 237.102386 127749.0 237.138489 123396.0 238.122452 363433.0 239.117615 208911.0 240.138596 6839.0 242.096558 35830.0 243.104202 80176.0 244.111267 26825.0 245.10611 116020.0 246.12941 254873.0 247.097946 26917.0 247.124481 105570.0 248.107315 75736.0 248.143219 387672.0 249.110214 41594.0 249.138382 177318.0 250.122238 509765.0 250.146576 45498.0 251.128571 37738.0 251.154495 190797.0 252.136276 6861.0 258.128235 74711.0 259.122223 110900.0 260.106659 7687.0 260.130463 133856.0 261.113434 28868.0 261.139099 27209.0 262.120605 15966.0 262.146942 40834.0 263.118408 45538.0 263.154053 105734.0 264.137299 228995.0 264.163391 58284.0 265.134552 58307.0 265.16922 434674.0 273.138702 29238.0 275.153656 189501.0 276.136932 60433.0 277.134949 7968.0 278.13913 8563.0 291.14917 6412.0 291.870331 15230.0 292.155243 8184.0 293.164246 16839754.0 294.465057 20773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117076 PEPMASS=351.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST069303 CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CN2CCC34C(=C(C=O)C1CC23)Nc1ccccc14 INCHI=InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13-,17-,19+/m0/s1 INCHIAUX=VFUITWPFKLGEQA-UQZDHWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117076 SCANS=14642 51.62114 2191.0 52.14365 2107.0 59.82946 2167.0 63.931339 2107.0 65.227287 2378.0 65.924149 2365.0 72.54068 2253.0 97.239021 2084.0 99.993652 2596.0 104.290604 2531.0 106.066277 2173.0 192.081924 4903.0 194.061371 2511.0 208.077835 4231.0 208.113663 12113.0 214.927246 5048.0 221.084442 3822.0 222.093903 3331.0 223.100418 5643.0 263.156067 9758.0 282.914795 3630.0 291.150757 280761.0 351.171844 16641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117077 PEPMASS=291.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST069303 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CN2CCC34C(=C(C=O)C1CC23)Nc1ccccc14 INCHI=InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13-,17-,19+/m0/s1 INCHIAUX=VFUITWPFKLGEQA-UQZDHWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117077 SCANS=14643 66.034523 5361.0 70.029388 8961.0 85.084442 2846.0 92.385208 3303.0 105.964157 2249.0 106.066177 12759.0 111.632767 2535.0 118.66378 2401.0 120.073669 2625.0 120.081802 22326.0 130.066177 15534.0 142.06633 10402.0 154.95961 3242.0 156.082245 9643.0 157.053528 3633.0 166.066483 16162.0 167.061874 21851.0 170.060806 5483.0 170.098007 3683.0 175.649933 2959.0 179.073425 5367.0 180.08226 15402.0 181.076294 4433.0 182.061401 4922.0 183.093155 22487.0 192.082092 81769.0 193.090393 23400.0 194.061569 29853.0 194.098358 26461.0 206.097412 16925.0 207.069336 13663.0 207.106598 3220.0 208.077637 86248.0 208.112915 85105.0 209.110809 2861.0 211.064011 13607.0 211.085831 4303.0 218.098755 3830.0 219.09314 3319.0 220.076691 32182.0 220.113586 8506.0 221.085114 29897.0 222.093475 26764.0 223.10051 49966.0 224.072174 3585.0 225.079376 23043.0 234.09259 5173.0 235.124527 5083.0 236.109009 19331.0 236.139404 2215.0 239.059555 11061.0 244.880981 5761.0 247.123291 22220.0 253.074097 29935.0 261.140869 2954.0 262.891296 11645.0 263.155273 54796.0 273.139496 5029.0 290.883179 2767.0 291.150665 945269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117078 PEPMASS=443.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-[(3-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(OCc2cccc(F)c2)c1 INCHI=InChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-12-4-3-11-22(23)30-24)19-8-6-10-21(14-19)33-17-18-7-5-9-20(29)13-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=MMXFXASJLSIIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117078 SCANS=14644 55.05481 6166.0 57.014061 5015.0 59.51432 3453.0 73.368721 3790.0 73.956177 3789.0 82.404259 3458.0 83.029381 97636.0 83.049393 138960.0 89.038544 5538.0 92.380669 3922.0 104.293068 3840.0 109.044777 2910281.0 118.658363 4219.0 119.085197 5039.0 130.065033 32308.0 132.068268 7869.0 133.075897 58268.0 156.068253 7525.0 157.075928 521690.0 158.083481 6583.0 159.091843 33859.0 162.36821 3848.0 173.107483 32981.0 183.091599 14453.0 185.07077 687059.0 190.075211 3365.0 195.091827 4076.0 197.107437 17093.0 198.115021 4810.0 199.08638 17618.0 199.122894 16665.0 205.329987 4135.0 208.09903 13555.0 208.598648 8326.0 211.086716 60347.0 213.138519 5746.0 222.114731 4374.0 223.122772 86543.0 225.101318 32649.0 226.110077 4232.0 233.106323 4902.0 235.086319 7237.0 240.124329 40893.0 241.133148 5692392.0 243.559921 3241.0 249.101562 51996.0 250.108658 31129.0 251.11879 5797.0 263.117767 22811.0 272.112213 4482.0 273.104218 3801.0 273.138214 5361.0 274.111359 4887.0 277.097046 24834.0 277.12912 4098.0 287.154785 16725.0 288.163055 4906.0 289.136444 4598.0 291.149963 15794.0 294.134247 6074.0 301.134033 19256.0 305.163391 26520.0 315.148834 32321.0 317.163483 28623.0 319.143433 20998.0 333.158478 75410.0 334.167145 37455.0 349.17099 19395.0 411.086029 4902.0 425.19751 4803.0 441.058594 3634.0 443.212067 3090310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117079 PEPMASS=441.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-[(3-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(OCc2cccc(F)c2)c1 INCHI=InChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-12-4-3-11-22(23)30-24)19-8-6-10-21(14-19)33-17-18-7-5-9-20(29)13-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=MMXFXASJLSIIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117079 SCANS=14645 52.65807 2638.0 65.997879 3093.0 66.759659 3066.0 71.136681 3227.0 71.780006 2919.0 73.971481 2921.0 80.742577 2562.0 82.417091 3846.0 92.99601 3192.0 95.029961 12674.0 103.018623 9808.0 107.037689 6803.0 108.021568 12955.0 117.045883 11097.0 121.029373 18883.0 123.025269 39127.0 130.053558 14552.0 131.061478 401347.0 132.12384 3414.0 145.040604 32857.0 146.961121 17367.0 159.045105 6682.0 162.043518 36957.0 163.051392 13593.0 169.040771 41632.0 171.093063 16600.0 174.956238 11686.0 177.469284 2841.0 179.03566 2746.0 181.078415 3939.0 200.205566 2857.0 209.071671 4087.0 221.071899 4759.0 221.108749 6153.0 225.103409 32345.0 230.085205 3305.0 239.119659 49001.0 240.10318 68573.0 244.870834 3084.0 247.088501 14917.0 258.080353 11900.0 266.986938 19690.0 275.083069 122423.0 283.087158 14672.0 284.095764 35039.0 290.070831 5151.0 297.103424 32280.0 298.111023 18527.0 299.119171 424512.0 304.914185 5910.0 312.127228 13424.0 313.134583 79419.0 314.14325 32191.0 315.150238 4165.0 316.981934 15387.0 320.830536 2899.0 327.150085 17809.0 330.980103 3692.0 331.145721 32238.0 332.154785 12304.0 336.988892 10351.0 423.188354 231611.0 441.198761 1034859.0 455.179535 5844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117080 PEPMASS=465.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-[(3-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(OCc2cccc(F)c2)c1 INCHI=InChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-12-4-3-11-22(23)30-24)19-8-6-10-21(14-19)33-17-18-7-5-9-20(29)13-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=MMXFXASJLSIIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117080 SCANS=14646 51.91151 2569.0 59.303268 2519.0 62.129391 2508.0 64.454224 2968.0 65.301491 2932.0 73.962219 3662.0 74.808777 2927.0 82.405731 2842.0 118.065269 3209.0 119.072884 3353.0 151.062592 37285.0 152.065979 13041.0 155.508774 3028.0 165.065689 13191.0 166.069138 5808.0 168.081985 3144.0 196.076309 6303.0 197.077972 12009.0 208.40451 12896.0 224.07048 39660.0 225.073608 60629.0 263.11499 17506.0 315.14798 4863.0 333.158936 6699.0 356.14975 5210.0 388.129059 13008.0 389.131348 87419.0 465.194366 2627215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117081 PEPMASS=487.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-[(3-fluorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1cccc(OCc2cccc(F)c2)c1 INCHI=InChI=1S/C28H27FN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-12-4-3-11-22(23)30-24)19-8-6-10-21(14-19)33-17-18-7-5-9-20(29)13-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=MMXFXASJLSIIIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117081 SCANS=14647 66.756798 2643.0 82.416344 3289.0 104.954491 2781.0 111.677528 2510.0 117.190262 2796.0 131.061279 10944.0 209.011566 5303.0 209.032944 4454.0 216.990173 3644.0 266.986694 3649.0 299.120636 18339.0 300.692871 3010.0 303.251892 2915.0 323.104706 3840.0 411.928955 2745.0 441.197906 61751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117082 PEPMASS=207.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-chloro-1,2,3,4-tetrahydrobeta-carboline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Clc1ccc2[nH]c3c(c2c1)CCNC3 INCHI=InChI=1S/C11H11ClN2/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5,13-14H,3-4,6H2 INCHIAUX=SXHJWBRJNQZWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117082 SCANS=14648 56.35387 3363.0 60.678711 3892.0 65.844437 3586.0 72.508293 3909.0 74.096603 3512.0 75.023758 4415.0 101.039017 5172.0 102.046661 16754.0 103.187187 4232.0 115.054008 104494.0 116.061852 4832.0 140.048157 4863.0 142.064972 70265.0 143.072876 1288915.0 145.08844 6194.0 154.064484 8157.0 155.072388 43370.0 160.074905 15505.0 162.010391 67057.0 163.018829 9619.0 164.026123 59094.0 170.08403 6226.0 175.062241 6763.0 177.034195 104294.0 177.422775 8379.0 178.041718 28527186.0 178.664078 6520.0 180.020218 36696.0 180.037872 5379.0 180.05748 9183.0 190.024277 5388.0 190.041428 83693.0 207.049545 71630.0 207.068237 1797548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117083 PEPMASS=205.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-chloro-1,2,3,4-tetrahydrobeta-carboline CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Clc1ccc2[nH]c3c(c2c1)CCNC3 INCHI=InChI=1S/C11H11ClN2/c12-7-1-2-10-9(5-7)8-3-4-13-6-11(8)14-10/h1-2,5,13-14H,3-4,6H2 INCHIAUX=SXHJWBRJNQZWBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117083 SCANS=14649 70.145172 2091.0 72.48275 1881.0 82.40522 2604.0 136.226242 1970.0 141.193115 2085.0 142.454224 2064.0 146.426086 2176.0 158.950653 14264.0 160.529373 2112.0 172.191177 1978.0 176.027115 169623.0 178.024399 3130.0 180.401855 2226.0 205.035431 10573.0 205.05365 204233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117084 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Afrormosin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 INCHIAUX=KJGPBYUQZLUKLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117084 SCANS=14650 54.36488 26693.0 57.720879 25695.0 68.99752 234200.0 79.054649 141633.0 85.03685 31871.0 91.054527 35105.0 95.012901 43515.0 96.020653 53660.0 103.054253 34743.0 105.069893 185795.0 107.012894 40426.0 107.04908 189000.0 108.020599 170474.0 108.057007 39012.0 109.028397 67122.0 111.043869 346339.0 117.033348 35636.0 118.041107 231322.0 118.631569 32112.0 119.049347 145316.0 121.064911 215125.0 123.007553 270600.0 124.015587 348190.0 129.070023 61713.0 131.049011 63033.0 132.056946 1716012.0 132.067886 62038.0 133.028748 36880.0 133.06485 813329.0 135.007309 42135.0 135.043976 601420.0 137.059692 839951.0 138.031235 217849.0 139.039032 577206.0 139.051849 36389.0 140.061478 40154.0 141.070435 34498.0 143.04866 48721.0 145.028595 40842.0 145.065018 49272.0 147.04451 275740.0 148.051773 280274.0 151.038879 135923.0 152.010513 265174.0 152.046051 36758.0 152.062271 130692.0 153.018097 42572.0 153.070038 207752.0 154.077881 31752.0 155.085495 43838.0 157.064926 226968.0 158.071869 48122.0 159.080902 108812.0 161.059784 203560.0 163.038788 403314.0 165.070267 59066.0 166.026062 861292.0 167.03389 686205.0 167.04863 77223.0 168.057083 994128.0 169.013153 484295.0 169.064133 205673.0 171.043884 334595.0 171.080322 185188.0 172.08844 245211.0 175.039001 178303.0 176.046707 378562.0 178.025711 45740.0 180.056976 39554.0 181.06517 225909.0 182.07254 1275548.0 183.061401 54322.0 183.08046 2344054.0 184.036545 3651627.0 185.059418 665060.0 186.067902 101701.0 187.075348 63845.0 193.048706 39064.0 196.051682 1228948.0 197.059662 1328593.0 198.067291 44422.0 199.039459 55918.0 199.075821 243386.0 200.082947 634574.0 208.052185 271667.0 209.058441 37854.0 210.06752 1239321.0 211.075287 3463397.0 212.045776 130207.0 212.082733 183342.0 213.054504 1427301.0 214.062057 63491.0 215.069855 42363.0 223.038651 55876.0 224.047272 624772.0 225.054871 708335.0 226.06189 42158.0 227.070099 2894400.0 228.077927 1795376.0 230.056915 116877.0 231.06485 151718.0 237.054321 48142.0 238.062317 151409.0 239.070084 5333785.0 240.07785 342400.0 241.049423 2042439.0 242.100998 30679.0 243.101379 5849090.0 251.033386 44918.0 252.041763 533518.0 253.049194 391050.0 253.085037 55369.0 255.064835 1771493.0 256.072815 14480031.0 258.05246 49994.0 266.057831 62421.0 267.065125 1630139.0 268.072418 260014.0 269.044403 599248.0 270.050995 122728.0 271.096252 60344.0 281.080261 33917.0 283.059784 3264045.0 284.067688 26894860.0 286.046692 118350.0 288.064636 35926.0 297.073547 48971.0 297.749481 64978.0 299.091064 75490696.0 300.441254 58942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117085 PEPMASS=321.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Afrormosin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 INCHIAUX=KJGPBYUQZLUKLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117085 SCANS=14651 54.310188 2126.0 54.510632 2239.0 87.575127 2892.0 104.273453 3968.0 111.868279 2290.0 112.562088 2567.0 133.309265 2549.0 217.375 2474.0 321.07309 2120118.0 321.236206 20685.0 338.90564 2877.0 339.083008 11255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117086 PEPMASS=297.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Afrormosin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 INCHIAUX=KJGPBYUQZLUKLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117086 SCANS=14652 65.003014 10783.0 66.744263 8628.0 69.668228 7874.0 78.918716 483531.0 80.916603 36135.0 83.478897 8038.0 92.373207 9689.0 92.381401 11817.0 95.014137 9384.0 95.111313 9095.0 104.291183 10073.0 117.03447 14633.0 119.014587 11078.0 132.021881 100772.0 141.034744 20480.0 143.050476 99437.0 147.008759 18597.0 155.050217 185671.0 158.037201 12697.0 167.050064 188569.0 171.045425 56244.0 173.060349 12436.0 175.003845 19621.0 182.037949 49403.0 183.04512 531734.0 186.032593 62452.0 187.039963 47408.0 195.045212 2664042.0 197.024399 45136.0 199.040756 18479.0 201.056717 43958.0 209.953506 14385.0 210.032578 114708.0 210.068481 233162.0 211.040115 2271583.0 215.0354 68927.0 223.040207 675695.0 225.055771 252165.0 226.063583 64805.0 227.964188 26972.0 228.969803 204724.0 238.02742 188309.0 238.055237 12471.0 238.067429 18006.0 239.035202 13159052.0 253.050949 190156.0 254.058655 6180860.0 266.02243 240377.0 267.030029 2537947.0 268.039124 10635.0 281.045624 324272.0 282.053558 9607682.0 295.737305 12940.0 297.076965 14599802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117087 PEPMASS=355.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-[(4-piperidylpiperidyl)methyl]chromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCC(N4CCCCC4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H30N2O2/c1-16-12-17(2)22-18(14-21(25)26-20(22)13-16)15-23-10-6-19(7-11-23)24-8-4-3-5-9-24/h12-14,19H,3-11,15H2,1-2H3 INCHIAUX=DEZCXDHAJMKBQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117087 SCANS=14653 53.039021 89071.0 55.01841 38227.0 55.054729 2007171.0 56.04987 23251.0 67.054588 159488.0 68.049782 59041.0 70.065498 58757.0 79.054512 55534.0 80.049713 103287.0 81.057747 13565.0 82.065369 103800.0 83.073387 10217.0 84.080994 218026.0 86.096603 138201.0 91.054237 123860.0 93.057251 11851.0 93.069557 11546.0 94.065033 85164.0 96.080818 674825.0 99.695587 8767.0 105.070007 98229.0 106.065109 60223.0 112.112152 60649.0 115.05423 17639.0 116.062569 17934.0 117.069633 88416.0 119.085747 42902.0 120.080482 156296.0 121.064789 41500.0 121.088593 241746.0 122.096313 300145.0 124.111862 116145.0 128.06192 81414.0 129.069778 63602.0 130.077179 84483.0 131.08548 441275.0 134.096863 20333.0 135.080399 144452.0 136.075638 53407.0 138.12796 13613.0 141.069321 9985.0 142.077881 23584.0 143.085632 231718.0 144.05629 12276.0 145.065353 36891.0 145.10112 1557305.0 146.07428 11233.0 146.096863 21256.0 147.080856 37231.0 148.075668 58428.0 149.060181 70482.0 150.488449 9571.0 155.085541 56507.0 157.088181 16360.0 157.101547 54253.0 158.072739 107790.0 159.080368 2876463.0 159.116684 75789.0 160.075882 10029.0 160.111908 44831.0 161.082794 15377.0 161.095856 108941.0 162.090942 221739.0 169.088943 19780.0 170.0961 32639.0 171.080002 101587.0 172.088211 69280.0 172.112061 72317.0 173.096085 1966294.0 174.068756 12198.0 174.074677 13491.0 174.091049 160761.0 175.075211 1344534.0 182.095993 23063.0 183.103989 16268.0 184.111862 105326.0 185.080536 77544.0 185.097076 44292.0 186.090332 19013.0 187.075272 1095639.0 187.095932 52389.0 187.115662 70264.0 188.085083 36699.0 188.106781 403604.0 189.090469 85345.0 196.113098 13038.0 197.096313 17145.0 198.089874 10990.0 198.127579 43956.0 199.075195 51937.0 199.112183 37589.0 200.106842 747073.0 200.142258 44378.0 201.090698 78089.0 201.113297 21405.0 210.105072 9437.0 210.127884 19835.0 211.135956 53779.0 212.106354 20097.0 213.127762 47473.0 213.433502 9154.0 214.086243 60406.0 214.122742 104105.0 214.158005 116725.0 216.101761 1350666.0 216.135513 100718.0 224.142822 36882.0 226.085434 17843.0 226.124695 11894.0 226.159012 132519.0 227.107132 13742.0 227.130127 90715.0 228.1017 647068.0 228.138153 54812.0 229.10849 15511.0 242.117844 221116.0 242.153732 866711.0 244.132904 35339.0 252.139282 38727.0 254.116638 13546.0 255.125992 17593.0 259.379303 11960.0 268.134277 19929.0 270.148499 10119953.0 341.636627 10266.0 355.237457 17340136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117088 PEPMASS=377.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-dimethyl-4-[(4-piperidylpiperidyl)methyl]chromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCC(N4CCCCC4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H30N2O2/c1-16-12-17(2)22-18(14-21(25)26-20(22)13-16)15-23-10-6-19(7-11-23)24-8-4-3-5-9-24/h12-14,19H,3-11,15H2,1-2H3 INCHIAUX=DEZCXDHAJMKBQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117088 SCANS=14654 61.850529 2254.0 62.721409 2107.0 82.401497 2256.0 104.285004 2270.0 104.292664 2450.0 173.642578 2467.0 245.025909 2940.0 377.219513 202795.0 395.230255 12888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117089 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHELIDONINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 INCHI=InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 INCHIAUX=GHKISGDRQRSCII-ZOCIIQOWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117089 SCANS=14655 51.179329 6608.0 55.01833 15839.0 62.18198 7494.0 65.03891 9747.0 70.140503 6839.0 71.049423 26633.0 77.038887 6400.0 79.054466 145972.0 83.620148 6092.0 85.028687 26299.0 91.054413 8373.0 92.374908 7602.0 93.033623 8436.0 95.049431 9560.0 103.054176 106173.0 105.033493 14823.0 107.049187 24203.0 111.043922 30395.0 115.053902 79375.0 118.064949 100411.0 118.566704 5931.0 123.044098 13464.0 131.049118 344989.0 133.028336 45805.0 135.043945 2310561.0 143.028259 8240.0 143.049103 266966.0 146.05983 163528.0 147.043869 44106.0 148.051422 76198.0 149.023178 88634.0 149.059784 169771.0 150.031555 12093.0 151.039627 29192.0 153.054535 8570.0 158.059723 9986.0 159.043961 384169.0 160.052689 12747.0 160.075119 69468.0 161.05957 683653.0 162.031372 10151.0 162.054962 9752.0 163.038834 1944027.0 165.070038 40453.0 166.076111 9990.0 172.051453 10651.0 173.059555 290825.0 175.038879 108878.0 175.062622 59492.0 176.07048 327104.0 177.069672 56469.0 178.077866 33426.0 179.085373 335499.0 181.101028 8487.0 186.055115 8071.0 187.0392 109644.0 187.055969 37481.0 188.070374 1163247.0 189.069626 3061116.0 190.078293 72873.0 191.085281 235501.0 193.064804 57621.0 201.054688 25594.0 204.546951 7228.0 205.064651 231452.0 207.080292 656164.0 209.059418 65935.0 217.06456 3814472.0 218.07106 54828.0 219.08017 458436.0 221.059647 73000.0 222.066483 74522.0 223.075439 42373.0 233.059662 78673.0 234.068634 11459.0 235.074997 921096.0 237.090561 1103730.0 245.059372 723819.0 246.067368 128148.0 247.075012 12086308.0 248.083832 8249.0 249.054901 12372.0 249.090851 99970.0 250.062714 47146.0 251.069794 37870.0 263.069916 249237.0 264.078979 9493.0 265.085388 1044401.0 266.058075 13220.0 267.063354 38860.0 273.052429 8870.0 274.060577 27831.0 275.069733 15683533.0 276.074829 10070.0 277.08432 75119.0 278.056274 65544.0 279.064972 34564.0 280.073853 33394.0 292.070801 10352.0 293.08017 349761.0 295.061249 22271.0 295.095612 526194.0 303.068634 8161.0 305.080139 2418207.0 306.112518 10479.0 307.09668 34015.0 317.069092 11443.0 318.068237 10159.0 320.091095 42610.0 323.090698 2467537.0 332.092621 11162.0 334.105042 46023.0 336.122253 537509.0 342.075134 7909.0 343.063324 7216.0 354.132935 13796470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117090 PEPMASS=336.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHELIDONINE CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4 INCHI=InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1 INCHIAUX=GHKISGDRQRSCII-ZOCIIQOWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117090 SCANS=14656 52.314178 2114.0 53.191509 2531.0 54.98642 2353.0 62.833099 2037.0 64.421402 2283.0 92.377449 2971.0 103.054123 2856.0 104.624512 2327.0 118.065086 12653.0 131.049072 4892.0 135.043686 5509.0 141.033371 2465.0 146.060013 13909.0 160.074768 3034.0 161.059265 11838.0 175.062164 5258.0 176.069931 25554.0 188.070419 135084.0 189.069656 143678.0 191.084839 11624.0 205.06427 11571.0 217.064545 129906.0 217.088333 5128.0 219.080093 21929.0 231.743546 2838.0 235.074753 10141.0 236.44632 2727.0 245.058578 21310.0 246.066925 5544.0 247.075058 371746.0 249.090073 4099.0 275.069702 533602.0 294.918488 3108.0 305.08017 214518.0 320.089722 4591.0 334.105682 5833.0 336.122345 391512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117091 PEPMASS=505.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc2ccccc12 INCHI=InChI=1S/C33H32N2O3/c1-33(2)18-27-31(28(36)19-33)32(35-26-14-7-6-13-25(26)34-27)22-15-16-29(30(17-22)37-3)38-20-23-11-8-10-21-9-4-5-12-24(21)23/h4-17,32,34-35H,18-20H2,1-3H3 INCHIAUX=SKFHSYILDIWCJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117091 SCANS=14657 53.296871 3564.0 66.749901 3732.0 73.961884 4346.0 83.049393 86457.0 91.05481 5778.0 104.296173 5030.0 115.0541 308844.0 118.667084 3786.0 119.060272 15710.0 119.18499 3777.0 130.064972 17465.0 132.067535 14804.0 133.075714 27875.0 136.227936 4287.0 138.58728 3551.0 139.054245 7002.0 141.069748 5869980.0 141.505341 5401.0 156.067688 5171.0 157.075928 256933.0 157.090561 8843.0 159.091431 39328.0 173.107391 18781.0 183.09111 5333.0 185.070709 1035577.0 197.106903 7087.0 199.122681 22055.0 204.48497 4315.0 208.099152 6563.0 208.25267 13585.0 211.086914 21057.0 215.085526 34246.0 215.118011 8551.0 223.121979 49183.0 225.101517 29400.0 231.148331 15725.0 240.124207 4736.0 241.133057 6174460.0 265.095245 6427.0 303.151215 5200.0 307.105865 15217.0 333.123749 5258.0 335.179382 3930.0 363.169708 32244.0 364.178619 5171.0 456.802277 4195.0 473.218475 8043.0 505.246674 127397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117092 PEPMASS=503.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc2ccccc12 INCHI=InChI=1S/C33H32N2O3/c1-33(2)18-27-31(28(36)19-33)32(35-26-14-7-6-13-25(26)34-27)22-15-16-29(30(17-22)37-3)38-20-23-11-8-10-21-9-4-5-12-24(21)23/h4-17,32,34-35H,18-20H2,1-3H3 INCHIAUX=SKFHSYILDIWCJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117092 SCANS=14658 73.972656 3007.0 79.212898 2467.0 82.417 3977.0 87.682564 3149.0 104.308777 3569.0 108.021637 144383.0 109.029266 27868.0 116.605293 2664.0 118.683357 2744.0 123.035316 3621.0 123.045036 88806.0 131.061264 19374.0 136.237091 3757.0 151.039368 25877.0 154.05278 3951.0 155.06102 3165.0 181.076447 5796.0 183.056229 3482.0 197.108047 130292.0 211.087677 110434.0 211.123001 4535.0 216.079102 29785.0 223.087616 70019.0 226.110458 32346.0 229.087448 3017.0 231.102676 12353.0 237.104141 3549.0 239.118805 671756.0 262.074188 5789.0 263.081696 12506.0 266.985809 3970.0 275.084747 3643.0 277.095245 4024.0 290.069427 22036.0 290.987823 3405.0 291.077301 16039.0 301.134613 3372.0 305.093536 5528.0 305.128845 3690.0 313.097565 6216.0 314.105957 141305.0 319.145477 5593.0 328.122314 3593.0 328.982574 3201.0 329.12973 147734.0 330.13623 5143.0 331.144684 16612.0 332.116821 6905.0 344.152863 12434.0 345.122345 4241.0 346.131165 10522.0 347.139771 122039.0 361.155701 16976.0 362.163879 212657.0 376.143585 63544.0 378.979126 11702.0 398.982239 4109.0 503.234619 396838.0 634.484131 3229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117093 PEPMASS=527.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc2ccccc12 INCHI=InChI=1S/C33H32N2O3/c1-33(2)18-27-31(28(36)19-33)32(35-26-14-7-6-13-25(26)34-27)22-15-16-29(30(17-22)37-3)38-20-23-11-8-10-21-9-4-5-12-24(21)23/h4-17,32,34-35H,18-20H2,1-3H3 INCHIAUX=SKFHSYILDIWCJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117093 SCANS=14659 55.0737 3572.0 56.60273 3245.0 59.013599 3105.0 82.405228 4105.0 92.388046 4244.0 98.247467 3470.0 111.615753 3017.0 115.053932 5571.0 130.162735 3037.0 141.069763 118392.0 142.072861 16892.0 157.983551 3928.0 184.503448 3404.0 185.069977 7476.0 215.084198 14278.0 230.096359 4456.0 235.566574 3512.0 241.132324 28738.0 263.114899 263814.0 281.125763 20756.0 287.077393 4759.0 287.104736 47735.0 294.109467 5402.0 302.102051 23301.0 302.481079 3107.0 304.140381 23177.0 306.021912 5130.0 314.064911 27636.0 329.088165 53660.0 342.132202 11534.0 343.143585 4540.0 353.124847 5671.0 355.101837 34180.0 355.151886 3957.0 357.154938 5470.0 362.083344 5057.0 370.128082 382691.0 371.135803 176404.0 385.151428 1571902.0 386.159576 143852.0 426.177795 24951.0 427.185883 13926.0 527.229797 3498078.0 554.110962 3613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117094 PEPMASS=549.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-[3-methoxy-4-(naphthylmethoxy)phenyl]-3,3-dimethyl-2,3,4-trihydro-5H,10H,11 H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1cccc2ccccc12 INCHI=InChI=1S/C33H32N2O3/c1-33(2)18-27-31(28(36)19-33)32(35-26-14-7-6-13-25(26)34-27)22-15-16-29(30(17-22)37-3)38-20-23-11-8-10-21-9-4-5-12-24(21)23/h4-17,32,34-35H,18-20H2,1-3H3 INCHIAUX=SKFHSYILDIWCJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117094 SCANS=14660 59.009659 2451.0 59.518082 2383.0 73.974129 2887.0 75.253471 2638.0 92.401062 3068.0 104.311371 2946.0 104.338783 2733.0 108.020714 5861.0 118.680359 2501.0 123.044693 3318.0 136.250488 2798.0 197.108765 5330.0 209.163742 9999.0 223.088669 3337.0 238.631699 2722.0 239.119125 27709.0 314.105621 3825.0 324.095123 2828.0 329.130585 2682.0 347.141632 3810.0 362.163086 10599.0 376.143463 3581.0 503.232971 34819.0 542.176636 2595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117095 PEPMASS=196.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-(phenylmethoxy)propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) INCHIAUX=IDGQXGPQOGUGIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117095 SCANS=14661 50.015831 2584.0 50.131371 2380.0 51.204079 2583.0 51.940521 14476.0 60.04491 5816.0 63.023609 3143.0 65.039001 74486.0 65.133118 2728.0 67.935333 12698.0 68.94326 3040.0 72.937698 5264.0 83.92997 5819.0 85.356689 3352.0 85.946114 4252.0 91.054413 6547384.0 91.28093 2972.0 92.383781 3498.0 101.941544 2659.0 102.948143 3893.0 104.034027 3406.0 113.963493 6038.0 117.935173 11332.0 118.943092 14958.0 119.951103 13473.0 125.964653 9242.0 131.748352 3228.0 131.951096 12362.0 131.974823 4101.0 140.951355 6544.0 143.973633 3297.0 149.961441 16273.0 150.090927 10508.0 167.971924 3792.0 172.977158 13297.0 190.990402 3331.0 196.096725 220787.0 211.41127 3182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117096 PEPMASS=218.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-(phenylmethoxy)propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) INCHIAUX=IDGQXGPQOGUGIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117096 SCANS=14662 55.70039 1989.0 55.934761 2490.0 84.40667 2276.0 90.835854 2049.0 110.021049 12319.0 136.340683 2197.0 142.562302 2086.0 142.585541 1979.0 151.417953 2480.0 218.07872 313052.0 218.105515 12204.0 224.320633 2435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117097 PEPMASS=194.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-(phenylmethoxy)propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13) INCHIAUX=IDGQXGPQOGUGIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117097 SCANS=14663 52.786041 1792.0 70.221138 1984.0 93.034027 2783.0 107.050003 154810.0 118.673317 2167.0 121.029228 3232.0 136.234573 2357.0 151.039825 18878.0 194.081787 29098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117098 PEPMASS=358.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AKOS003672986 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2=O INCHI=InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13-,15?,16?,17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=CBOSLVQFGANWTL-RBBNWKLESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117098 SCANS=14664 51.985039 43431.0 52.820061 43996.0 55.05476 215325.0 56.04995 4366198.0 58.065601 6247723.0 60.081249 53024.0 62.964081 46851.0 65.038902 75671.0 67.054626 920220.0 68.144081 42361.0 69.070427 209376.0 70.065437 354509.0 72.081093 932298.0 79.049591 79805.0 79.05452 1559354.0 81.033607 59340.0 81.070099 1588188.0 82.065247 405417.0 83.085251 52860.0 84.080917 821762.0 86.096642 67043.0 91.054359 2073884.0 91.351532 50928.0 92.37561 52581.0 93.069969 1552192.0 93.07634 95940.0 94.065277 100330.0 95.049011 291281.0 95.085617 1220132.0 96.081032 208284.0 98.096458 4243708.0 103.054192 184859.0 104.06147 56680.0 105.069809 3734156.0 107.049156 607633.0 107.085373 854029.0 108.080704 204030.0 109.064743 280034.0 109.101189 457016.0 110.096413 1504157.0 112.11187 84389.0 115.054283 248216.0 117.06971 1345512.0 119.085564 1647316.0 121.06485 974009.0 121.101273 268592.0 122.096619 172168.0 124.112457 104548.0 128.062393 292249.0 129.069733 1811413.0 130.077652 230394.0 131.085419 1780386.0 131.096436 64400.0 133.065048 606057.0 133.10112 1014378.0 135.080658 118470.0 135.116714 107584.0 136.210709 65471.0 138.127701 111234.0 141.069748 888940.0 142.077789 455707.0 143.08548 2580860.0 144.093369 77180.0 145.064819 237409.0 145.10112 2109755.0 147.080078 208746.0 147.116821 1558903.0 148.112213 112883.0 149.060059 91257.0 149.132828 100699.0 151.075821 105020.0 153.069946 212496.0 154.077484 349697.0 155.08551 1548142.0 156.09317 388886.0 157.064972 116452.0 157.100998 2292409.0 158.096054 365521.0 159.080551 235646.0 159.116547 884263.0 160.11174 115953.0 161.059677 192484.0 161.132614 240191.0 162.127396 777394.0 164.143616 78064.0 165.070023 372037.0 166.077499 116724.0 167.085327 844637.0 168.093338 219846.0 169.101013 2744986.0 170.109268 81274.0 171.081131 249576.0 171.116653 3287669.0 172.110504 107445.0 172.124649 303447.0 173.095337 62648.0 173.132431 802490.0 174.127197 62023.0 176.143967 72619.0 178.077698 81344.0 179.085358 615720.0 180.09343 283609.0 181.10112 1460631.0 182.109619 97969.0 183.079971 347818.0 183.116714 928266.0 185.096329 290946.0 185.132553 1599209.0 187.113556 69713.0 187.132736 72461.0 187.149414 104310.0 188.143173 219718.0 190.158798 350106.0 191.086044 180566.0 192.092636 106266.0 193.101181 911348.0 194.108322 175901.0 195.080948 195638.0 195.116837 1369620.0 196.123627 104961.0 197.095413 475501.0 197.131775 537315.0 198.128296 75917.0 199.111877 242276.0 199.147949 98526.0 200.143127 1058256.0 204.091644 60497.0 205.101227 373270.0 206.109207 204257.0 207.116516 757949.0 208.124344 108557.0 209.096039 222676.0 209.132233 899817.0 209.250137 118499.0 210.141357 85350.0 211.112274 297972.0 211.148254 237798.0 213.091553 61570.0 213.128204 80536.0 214.158859 1863432.0 215.166458 886523.0 218.109772 64051.0 219.11673 343426.0 220.124985 269545.0 221.097351 63414.0 221.131592 609614.0 222.140823 207788.0 223.111664 296226.0 223.148041 539123.0 225.090942 114488.0 225.126953 219615.0 225.163925 232520.0 227.104919 77019.0 228.173355 93123.0 233.131485 93917.0 234.140594 87778.0 235.112625 62401.0 235.122025 67484.0 235.147858 594623.0 236.155838 67688.0 237.125687 422205.0 237.163757 607522.0 240.176453 74891.0 249.132797 56036.0 249.162811 365819.0 251.146133 128293.0 251.179352 794906.0 253.158661 59677.0 265.158569 87804.0 277.160004 224408.0 279.17395 418920.0 280.202087 71838.0 292.169678 54582.0 293.189148 236722.0 293.639954 50613.0 294.184418 369358.0 294.221741 269700.0 295.167816 79429.0 298.177887 411925.0 299.187073 104984.0 306.185669 116393.0 307.193359 53508.0 312.232025 251758.0 322.216003 2009411.0 331.071259 57112.0 338.211273 115325.0 340.226562 94510072.0 358.237 127756280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117099 PEPMASS=340.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AKOS003672986 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2=O INCHI=InChI=1S/C22H31NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-13,15-19,25-26H,2,4-10H2,1,3H3/t12?,13-,15?,16?,17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=CBOSLVQFGANWTL-RBBNWKLESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117099 SCANS=14665 55.054798 5208.0 56.046989 3857.0 56.04995 72990.0 58.065609 106995.0 64.159203 2453.0 67.054489 22251.0 70.065491 4488.0 72.081253 20947.0 79.054489 34269.0 81.070068 31694.0 82.065483 4971.0 84.08094 17299.0 86.00769 2905.0 91.054413 39606.0 93.069977 35720.0 95.049133 4261.0 95.085579 18589.0 98.096443 89698.0 103.054169 3127.0 105.06987 75003.0 105.772942 3070.0 107.049294 12363.0 107.085327 12701.0 108.080719 3502.0 109.064621 5329.0 109.101196 5324.0 110.096489 22491.0 115.054489 3388.0 117.06987 29016.0 119.08564 34889.0 121.06469 18530.0 124.111794 3376.0 128.062042 5724.0 129.069748 34387.0 130.077454 6012.0 131.085999 35145.0 133.10112 18350.0 141.069626 16465.0 142.076981 9216.0 143.085403 54615.0 145.064804 4642.0 145.101303 35271.0 147.080414 3922.0 147.116776 22248.0 154.077652 4899.0 155.085266 28313.0 156.093231 4462.0 157.100906 48696.0 158.07338 3397.0 159.0802 5640.0 159.11644 14667.0 162.127563 12883.0 165.07019 4430.0 167.085083 25334.0 169.100983 51539.0 171.080139 4189.0 171.116867 52932.0 173.132553 16855.0 179.085236 12534.0 180.093124 4223.0 181.100571 27750.0 183.079865 5690.0 183.116791 19686.0 185.096329 4624.0 185.132645 33197.0 188.142868 3503.0 190.158844 3445.0 193.101013 16366.0 194.109116 5687.0 195.080154 3923.0 195.115753 30461.0 197.095734 4540.0 197.132629 4710.0 199.110229 4889.0 200.142303 24791.0 205.101486 3365.0 207.116653 12194.0 209.132492 16993.0 211.112183 4157.0 214.158356 32701.0 215.16684 11132.0 218.333511 2906.0 219.116501 3701.0 221.132172 4418.0 223.148621 6022.0 227.105255 3609.0 235.147369 5274.0 237.127213 12027.0 237.163376 11467.0 249.162827 3281.0 251.178558 13187.0 251.531967 3371.0 279.175995 3289.0 281.285919 3012.0 289.709351 2974.0 294.185394 6338.0 322.214691 28067.0 340.226593 3248502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117100 PEPMASS=358.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Benzylaminopurine riboside;N(6)-Benzyladenosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=MRPKNNSABYPGBF-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117100 SCANS=14666 51.522942 3850.0 55.01833 58472.0 57.030689 7342.0 57.033958 224723.0 59.04958 19623.0 61.02877 44072.0 65.038971 108548.0 69.033836 125008.0 71.013107 102524.0 73.028778 114236.0 85.028633 163891.0 87.044373 9786.0 91.054367 11072057.0 91.279083 7063.0 96.902649 4592.0 97.028687 42490.0 103.039078 15785.0 106.77359 4520.0 109.050926 7864.0 115.03907 33830.0 121.050072 4986.0 130.80397 4006.0 133.049408 15907.0 148.061798 297819.0 163.482193 4222.0 184.087036 8369.0 199.097794 4257.0 209.082016 95670.0 225.100998 6216.0 226.108582 10056018.0 268.118927 21701.0 278.079132 4561.0 279.082275 5270.0 358.150421 3944208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117101 PEPMASS=402.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Benzylaminopurine riboside;N(6)-Benzyladenosine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=MRPKNNSABYPGBF-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117101 SCANS=14667 55.08379 2466.0 62.093288 2499.0 82.399094 2463.0 92.025436 2767.0 106.028473 26918.0 116.050583 2695.0 118.633858 2461.0 118.653877 2995.0 127.540352 2559.0 132.031937 5006.0 133.039536 546132.0 170.981339 2831.0 197.083481 3148.0 208.07547 3044.0 221.054413 2467.0 224.094391 1241038.0 232.570084 2627.0 317.847198 4884.0 329.219604 2448.0 356.136627 172681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117102 PEPMASS=380.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Benzylaminopurine riboside;N(6)-Benzyladenosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=MRPKNNSABYPGBF-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117102 SCANS=14668 50.843441 2008.0 56.3713 2068.0 58.833569 2424.0 81.991882 2484.0 104.291054 3822.0 114.976486 2724.0 149.649612 2406.0 221.595016 2602.0 248.090363 29259.0 287.512878 2372.0 330.265839 2663.0 380.132477 985853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117103 PEPMASS=356.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Benzylaminopurine riboside;N(6)-Benzyladenosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O INCHI=InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=MRPKNNSABYPGBF-LSCFUAHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117103 SCANS=14669 65.014 6040.0 74.011383 3415.0 79.017357 4072.0 82.401611 4831.0 92.018791 5705.0 92.025261 129568.0 104.288109 3834.0 106.028481 1280220.0 116.05043 107919.0 117.020378 4546.0 119.036293 84960.0 123.112183 3401.0 132.031281 55992.0 133.039444 1495187.0 134.023514 3729.0 143.061584 38061.0 146.047302 13129.0 153.045288 12799.0 154.711792 2913.0 168.056396 6473.0 170.07254 76353.0 181.064407 23062.0 182.07196 5548.0 195.066177 4535.0 197.083221 152519.0 208.075424 7267.0 208.927063 13384.0 222.078964 21485.0 223.087326 6527.0 224.094269 4803925.0 238.110214 6497.0 266.107727 3580.0 356.136536 2101120.0 367.085327 3042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117104 PEPMASS=335.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,7-trimethyl-6-(piperidylsulfonyl)hydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2[nH]c(=O)cc(C)c2c(C)c1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C17H22N2O3S/c1-11-10-15(20)18-14-9-12(2)17(13(3)16(11)14)23(21,22)19-7-5-4-6-8-19/h9-10H,4-8H2,1-3H3,(H,18,20) INCHIAUX=GEMHSANWHNDBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117104 SCANS=14670 56.049999 13134.0 56.612431 2762.0 62.86219 2672.0 67.467712 2785.0 69.033951 7002.0 69.070236 19086.0 71.992439 3471.0 76.697693 3027.0 80.049759 6066.0 82.390671 3108.0 84.080994 162424.0 85.08886 14180.0 86.096642 762937.0 91.054482 26858.0 91.060371 3026.0 115.054123 22670.0 117.057343 19202.0 117.06974 12977.0 118.06485 14643.0 125.209717 3091.0 128.062057 13030.0 129.069962 7640.0 130.065384 34894.0 131.085587 57045.0 132.08017 3600.0 141.069824 78262.0 143.072891 168690.0 144.081146 16012.0 146.060211 11712.0 146.096313 5531.0 153.056747 48401.0 156.081558 12359.0 157.088226 23004.0 158.096359 503908.0 159.080338 22377.0 160.073792 3504.0 167.072723 119473.0 168.080658 150438.0 169.064636 7588.0 170.06015 30243.0 171.06781 188656.0 173.083557 5998.0 174.091324 70887.0 184.075195 7437.0 185.082947 14359.0 186.091232 3633574.0 202.086075 620825.0 204.047455 5858.0 204.102051 32450.0 206.063141 11968.0 222.134735 3510.0 232.042618 4109.0 234.057098 26118.0 250.05278 236060.0 335.141907 2760741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117105 PEPMASS=357.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,7-trimethyl-6-(piperidylsulfonyl)hydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2[nH]c(=O)cc(C)c2c(C)c1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C17H22N2O3S/c1-11-10-15(20)18-14-9-12(2)17(13(3)16(11)14)23(21,22)19-7-5-4-6-8-19/h9-10H,4-8H2,1-3H3,(H,18,20) INCHIAUX=GEMHSANWHNDBFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117105 SCANS=14671 65.511383 2203.0 69.859833 2502.0 73.94751 2572.0 76.992729 2739.0 82.393997 2403.0 89.777267 2262.0 90.976852 3802.0 104.274307 2716.0 135.043945 14601.0 157.876953 2521.0 208.629303 2438.0 208.699768 9867.0 220.935501 3863.0 272.034882 58329.0 316.051819 3632.0 317.060059 3263.0 325.758911 2645.0 332.935181 3027.0 357.124268 1546640.0 375.134521 141360.0 376.712555 2657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117106 PEPMASS=474.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{1-(4-amino(1,2,5-oxadiazol-3-yl ))-4-[(diethylamino)methyl](1,2,3-triazol-5-yl)}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)Cc1nnn(-c2nonc2N)c1C(O)=NN=Cc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H27N9O5/c1-6-28(7-2)11-13-16(29(27-23-13)19-18(21)25-34-26-19)20(30)24-22-10-12-8-14(31-3)17(33-5)15(9-12)32-4/h8-10H,6-7,11H2,1-5H3,(H2,21,25)(H,24,30)/b22-10+ INCHIAUX=PBIWWYZVJCLVJU-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117106 SCANS=14672 54.034458 11200.0 55.018429 10963.0 55.04211 5947.0 56.0499 63624.0 58.065601 2058845.0 65.039009 137890.0 66.021683 7840.0 66.03392 9857.0 66.046806 6935.0 66.739517 6235.0 67.018204 6028.0 67.029404 68635.0 67.04216 13539.0 67.054718 59236.0 68.013321 48119.0 68.024933 24439.0 68.037331 30084.0 68.049782 44749.0 68.112381 5604.0 68.997566 11020.0 69.008667 13982.0 69.033913 25199.0 69.045029 67475.0 69.769203 6049.0 70.040382 13151.0 70.065498 99405.0 71.073448 9321.0 72.081146 1711201.0 73.088882 30138.0 74.096764 2049970.0 75.044357 10835.0 78.046707 31760.0 79.029488 58014.0 79.05452 140982.0 80.013573 25065.0 80.037231 13121.0 80.049667 91878.0 81.033707 116518.0 81.044998 54641.0 81.05764 8207.0 81.070137 68068.0 82.028763 12975.0 82.041252 51705.0 82.052856 23776.0 82.065376 93606.0 83.024094 7602.0 83.049492 10162.0 83.060432 30767.0 84.080841 47746.0 85.028633 65531.0 86.096626 17823910.0 86.304321 7794.0 90.033997 87686.0 91.054192 52774.0 92.025177 9577.0 92.049469 30896.0 92.062347 10392.0 93.033859 46431.0 93.044952 33482.0 93.069923 7730.0 94.029556 18177.0 94.040199 172729.0 94.052368 7070.0 94.065353 11062.0 95.024162 35437.0 95.048653 136857.0 95.060127 87149.0 96.031723 7209.0 96.056107 110376.0 96.067963 7474.0 96.080399 46105.0 97.028587 8968.0 97.039589 35287.0 97.064468 28363.0 97.07605 33607.0 97.088448 151416.0 98.047653 7365.0 99.043587 8206.0 104.049553 31259.0 105.03289 13746.0 105.044891 49146.0 105.057114 8644.0 106.039886 134799.0 106.052498 8415.0 106.065353 49904.0 107.013062 6812.0 107.0242 12102.0 107.035492 39942.0 107.047989 177186.0 107.06044 32245.0 107.072678 12008.0 108.020103 10945.0 108.031769 59731.0 108.044518 27547.0 108.055862 77664.0 108.080582 185346.0 109.028084 29719.0 109.039848 56378.0 109.051453 38878.0 109.064758 122145.0 109.074928 39265.0 109.088676 26929.0 110.035843 87552.0 110.047234 20936.0 110.060013 26036.0 110.071373 36784.0 110.084381 7936.0 110.096169 100544.0 111.044296 40439.0 111.055161 21361.0 111.066658 11374.0 111.080162 11280.0 111.091492 32244.0 112.050957 19682.0 113.023376 23775.0 113.059486 22847.0 118.040138 5980.0 118.065308 11538.0 118.649033 8019.0 119.035004 86113.0 119.049606 8490.0 119.060143 10444.0 119.072891 12363.0 120.019348 33614.0 120.044212 67575.0 120.055733 114262.0 120.080818 24633.0 120.202477 6046.0 121.028412 25222.0 121.039703 25054.0 121.050758 245010.0 121.063873 27043.0 121.075569 57991.0 122.035423 159041.0 122.059677 90799.0 122.071342 88952.0 122.083656 27149.0 123.043411 132928.0 123.054932 23235.0 123.064972 41906.0 123.080353 11643.0 123.091187 89639.0 124.051201 229642.0 124.062149 7889.0 124.074944 26672.0 124.087051 41700.0 124.099037 9568.0 125.036537 6108.0 125.04583 36157.0 125.059647 92827.0 125.107719 24683.0 126.042213 7698.0 127.086433 6210.0 128.046097 46302.0 130.040268 27038.0 131.049179 7838.0 131.060684 11986.0 132.04422 27752.0 132.05571 29474.0 133.027679 28661.0 133.05159 43998.0 133.063263 11331.0 134.034988 365921.0 134.046326 80370.0 134.059906 99484.0 134.071274 46856.0 135.031372 125974.0 135.043289 39168.0 135.055389 35643.0 135.06691 62474.0 135.078445 9112.0 135.091339 29528.0 136.039291 155483.0 136.051071 71663.0 136.062317 34727.0 136.075272 66563.0 136.087051 88290.0 137.023605 51485.0 137.046158 216079.0 137.059525 62081.0 137.070938 28810.0 137.082214 32541.0 138.029953 212194.0 138.055603 10938.0 138.066864 105973.0 138.090881 8163.0 138.102631 25394.0 139.038681 34202.0 139.061996 21906.0 139.075104 201575.0 139.087128 12661.0 140.046097 36174.0 140.107071 9856.0 141.017975 40250.0 142.025879 55908.0 142.061386 8312.0 144.057175 7690.0 145.0392 5938.0 145.051041 21876.0 146.047012 10394.0 146.059448 13495.0 146.071228 9328.0 147.030182 99223.0 147.042892 9376.0 147.054428 10839.0 147.066177 84230.0 148.03894 121096.0 148.051346 209685.0 148.073944 61758.0 148.085297 55266.0 149.045746 712264.0 149.081741 58128.0 149.094009 8750.0 150.030838 32498.0 150.054565 352587.0 150.066574 148480.0 150.102371 112916.0 151.038315 177408.0 151.06163 81598.0 151.074371 35439.0 151.086639 24484.0 151.097977 19630.0 152.046341 339850.0 152.057327 67113.0 152.069931 27549.0 152.082031 83474.0 152.117249 19743.0 153.041855 6748.0 153.053894 59063.0 153.076721 13714.0 153.101852 12476.0 154.047684 10730.0 154.062119 282951.0 155.059326 8887.0 156.041656 75779.0 157.051788 20886.0 158.034927 37390.0 158.071518 9337.0 159.067688 8144.0 160.037918 11753.0 160.050812 13331.0 160.063095 9493.0 161.045914 47923.0 161.083191 26356.0 162.040787 23540.0 162.054413 35156.0 162.066483 52598.0 162.078766 8349.0 163.026276 31099.0 163.049469 7769.0 163.062485 47708.0 163.098068 48769.0 164.03363 74434.0 164.057571 9082.0 164.069122 129082.0 164.082245 25828.0 164.094238 26452.0 165.041 126235.0 165.054825 25575.0 165.076813 64652.0 165.090546 7991.0 165.113815 25048.0 166.04953 33439.0 166.06279 50357.0 166.085663 23941.0 166.099548 38865.0 167.057236 55456.0 167.06897 54767.0 167.093338 8606.0 168.040741 27699.0 168.07843 27883.0 169.086105 115954.0 170.071411 9366.0 171.052551 8531.0 171.066162 32843.0 172.062439 11370.0 173.046021 12711.0 173.070404 9695.0 174.041077 57353.0 174.054779 9436.0 175.061493 493693.0 175.097351 75755.0 176.069992 26130.0 176.106323 6915.0 177.077164 44555.0 177.113785 87711.0 178.036102 10228.0 178.049774 233506.0 178.070023 13380.0 178.108765 24182.0 179.04213 60171.0 179.058975 62343.0 179.074631 6390.0 179.077881 5461.0 179.092392 73033.0 179.10849 11572.0 179.128998 171014.0 179.145386 9960.0 180.065704 384113.0 180.084656 13758.0 180.137878 8924.0 181.085907 596168.0 181.120239 60481.0 182.069656 28588.0 184.036926 30837.0 184.061386 7966.0 185.082611 10712.0 188.07074 7843.0 189.041458 35037.0 189.063354 18597.0 190.071335 7806.0 191.057312 6435.0 192.066605 33607.0 192.087723 631704.0 192.124268 52945.0 193.07309 219358.0 193.106537 52474.0 193.127441 5397.0 194.080856 484192.0 194.101013 25944.0 195.069855 22667.0 195.089981 251738.0 195.12233 11890.0 196.052002 10476.0 196.096069 488475.0 197.127075 9655.0 198.067108 13655.0 199.050003 7758.0 200.05835 26698.0 201.06604 44563.0 202.062088 11365.0 203.09343 139893.0 205.107819 116766.0 206.082687 24251.0 206.103745 49169.0 207.076019 9097.0 207.123688 315014.0 207.581726 39305.0 208.080643 10089.0 208.118973 75991.0 209.104202 112145.0 210.067902 59275.0 210.09964 58021.0 210.133926 82630.0 211.060287 10799.0 211.092041 9174.0 211.108246 34018.0 213.074875 28012.0 213.110504 343041.0 215.08284 69411.0 216.054749 8745.0 216.077133 34007.0 217.060043 12605.0 218.103149 25232.0 220.0952 13387.0 220.119003 294270.0 221.102524 56252.0 222.075821 129310.0 222.13446 108335.0 223.061935 29467.0 223.094101 6226.0 223.129532 60620.0 224.047745 8270.0 224.069885 28606.0 225.077057 48166.0 226.061829 39374.0 227.069321 11591.0 228.076218 9824.0 229.061569 31773.0 230.093048 8071.0 231.077194 49066.0 232.096771 26859.0 233.091782 7498.0 235.064423 7859.0 236.069153 7505.0 236.113617 39174.0 237.086716 195343.0 237.12233 28145.0 238.060623 39349.0 238.129669 118298.0 239.055069 23633.0 240.076172 13180.0 241.070923 60114.0 242.054276 7085.0 242.093094 24460.0 243.052429 9866.0 243.077057 7511.0 244.083023 30077.0 245.09137 74294.0 246.088242 35266.0 247.108383 12960.0 249.088364 8397.0 251.056 39532.0 251.097778 10229.0 251.125015 96126.0 252.063309 7293.0 252.159607 10796.0 253.069992 39535.0 254.055954 26689.0 254.081024 26543.0 255.05574 9097.0 255.088516 24291.0 256.068787 6512.0 257.066101 6829.0 257.102722 32675.0 258.088989 58837.0 259.071106 27789.0 260.101746 10448.0 263.102753 30456.0 264.058319 6369.0 265.073669 12271.0 266.969025 6394.0 267.051514 30005.0 267.085175 7949.0 268.071594 26940.0 269.070831 82519.0 269.105072 44754.0 270.049622 8726.0 270.082916 37155.0 271.082733 21981.0 272.101807 31005.0 273.088196 20568.0 274.08902 20444.0 274.120087 22811.0 275.100372 21424.0 276.100525 10952.0 278.065857 24647.0 279.049774 54711.0 283.085236 22773.0 284.068237 11064.0 284.103149 8277.0 285.070923 13748.0 285.098083 374908.0 287.112061 58362.0 290.113342 11169.0 294.071075 10238.0 295.046967 33324.0 296.077362 39209.0 297.096283 6410.0 298.083008 22953.0 299.114624 41786.0 300.091309 8974.0 300.122345 26489.0 301.092468 63380.0 301.129578 30286.0 308.077911 8238.0 311.10379 11909.0 312.072754 27989.0 312.107056 36909.0 313.09259 6730.0 314.122681 7813.0 315.106079 59020.0 316.115967 234497.0 317.124268 25069.0 325.09256 12341.0 325.901947 5909.0 326.094421 25070.0 327.103119 11690.0 328.103149 263338.0 330.118835 144605.0 331.103027 27567.0 332.13327 10423.0 342.118866 431999.0 343.126923 140174.0 345.130341 25277.0 346.17334 11169.0 347.183411 32007.0 356.098389 8166.0 360.169159 8375.0 373.124664 345209.0 374.108276 8257.0 375.143738 6933.0 383.185059 21476.0 385.197418 21018.0 401.194366 22723.0 403.211761 10088.0 415.207825 929284.0 446.215912 25351.0 459.198853 7937.0 474.220001 5119369.0 495.08429 6329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117107 PEPMASS=472.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{1-(4-amino(1,2,5-oxadiazol-3-yl ))-4-[(diethylamino)methyl](1,2,3-triazol-5-yl)}carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)Cc1nnn(-c2nonc2N)c1C(O)=NN=Cc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H27N9O5/c1-6-28(7-2)11-13-16(29(27-23-13)19-18(21)25-34-26-19)20(30)24-22-10-12-8-14(31-3)17(33-5)15(9-12)32-4/h8-10H,6-7,11H2,1-5H3,(H2,21,25)(H,24,30)/b22-10+ INCHIAUX=PBIWWYZVJCLVJU-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117107 SCANS=14673 57.00882 4017.0 57.156551 2990.0 62.847752 2829.0 64.999939 2758.0 65.014076 80017.0 65.998169 51390.0 66.0093 137813.0 67.02993 16265.0 68.01384 3452.0 73.904617 3000.0 84.020287 16925.0 90.009666 12087.0 92.025398 45569.0 93.009506 5408.0 94.004562 6640.0 95.024849 6908.0 95.061493 3418.0 104.302322 3642.0 105.033119 70997.0 106.028763 12718.0 106.041313 15200.0 107.012817 3394.0 107.025169 11540.0 107.036407 5052.0 108.020607 4921.0 117.020638 13237.0 118.016113 18625.0 118.041161 14545.0 119.036163 156561.0 120.020149 93483.0 120.029503 3534.0 120.04438 33906.0 120.056824 4162.0 121.017647 2980.0 121.027893 26436.0 121.05217 14022.0 122.023643 11760.0 122.68132 2791.0 123.031181 11990.0 133.01561 19334.0 133.02713 5043.0 133.052139 3712.0 134.024063 10496.0 134.03566 9658.0 134.047974 3110.0 134.059647 6662.0 135.031143 16348.0 136.015717 21000.0 136.026779 30813.0 137.022919 92220.0 137.034348 5482.0 137.046814 52257.0 145.015778 11634.0 146.036423 4316.0 146.048141 3728.0 147.019119 6151.0 147.031097 78576.0 147.067413 27994.0 148.004074 20565.0 148.01622 11260.0 148.038986 152988.0 148.062973 19817.0 149.047546 5881.0 149.070862 6489.0 150.042374 19584.0 150.103333 9970.0 151.026321 5524.0 153.114365 6142.0 160.026611 17918.0 161.071182 3681.0 162.042114 4554.0 162.07872 5607.0 163.026978 44561.0 163.06337 5440.0 163.099091 12881.0 164.021423 5845.0 164.058395 19476.0 164.082153 3700.0 165.017929 5949.0 165.043411 4157.0 166.074265 4772.0 175.062607 9680.0 175.100143 4896.0 176.057831 3856.0 177.029846 13674.0 177.114807 15378.0 178.036667 75392.0 178.051514 12798.0 178.11142 6001.0 179.046021 6782.0 179.079773 3000.0 180.029037 57349.0 181.108948 3117.0 185.421524 3387.0 190.074265 14557.0 190.110184 6945.0 191.068893 52435.0 191.08992 4298.0 194.069885 5984.0 203.071777 3356.0 206.105209 12762.0 208.120148 16948.0 209.791153 4000.0 209.810745 4724.0 216.065094 4086.0 218.105682 5121.0 219.115097 4356.0 220.105988 9795.0 220.124222 5081.0 221.078979 20123.0 221.115555 49383.0 222.02919 2870.0 223.037735 3578.0 231.100494 13628.0 233.115646 4549.0 235.09491 5388.0 236.102692 16023.0 236.126816 48747.0 236.152359 4610.0 237.110794 27768.0 238.788452 2956.0 246.110245 5440.0 248.124466 3292.0 250.118912 4867.0 254.056396 3401.0 262.105865 202170.0 279.133362 14032.0 282.054382 3161.0 310.059326 7013.0 311.113007 3596.0 324.075256 5546.0 326.090057 6280.0 328.105957 3593.0 338.061432 2981.0 340.103516 6062.0 341.160553 6156.0 354.130859 5481.0 359.147247 6096.0 382.12558 13145.0 384.144653 15663.0 389.195068 6842.0 397.149048 5149.0 412.17334 46160.0 413.191772 105451.0 472.206787 85435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117108 PEPMASS=518.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{1-(4-amino(1,2,5-oxadiazol-3-yl ))-4-[(diethylamino)methyl](1,2,3-triazol-5-yl)}carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)Cc1nnn(-c2nonc2N)c1C(O)=NN=Cc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H27N9O5/c1-6-28(7-2)11-13-16(29(27-23-13)19-18(21)25-34-26-19)20(30)24-22-10-12-8-14(31-3)17(33-5)15(9-12)32-4/h8-10H,6-7,11H2,1-5H3,(H2,21,25)(H,24,30)/b22-10+ INCHIAUX=PBIWWYZVJCLVJU-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117108 SCANS=14674 50.32716 2269.0 53.4132 2563.0 65.014053 13160.0 65.997993 4474.0 66.009453 19360.0 66.136841 2180.0 68.721039 2325.0 69.651497 2364.0 82.408974 2632.0 84.020569 2753.0 92.025414 5411.0 92.390129 3476.0 105.033142 14945.0 119.036392 27428.0 120.02005 17813.0 121.028389 3655.0 135.030655 3033.0 136.015656 3950.0 136.026443 4990.0 137.023056 13100.0 137.046722 5479.0 147.030914 13159.0 148.038696 25726.0 148.063019 2778.0 163.027344 9580.0 178.037094 12404.0 180.028854 12691.0 191.068741 3174.0 221.115601 4146.0 224.114563 2381.0 236.102982 2671.0 236.126236 20773.0 262.105743 52058.0 264.231415 2858.0 269.480408 2684.0 274.262878 3070.0 412.174164 4592.0 413.191254 16892.0 472.206665 64298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117109 PEPMASS=496.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{1-(4-amino(1,2,5-oxadiazol-3-yl ))-4-[(diethylamino)methyl](1,2,3-triazol-5-yl)}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)Cc1nnn(-c2nonc2N)c1C(O)=NN=Cc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H27N9O5/c1-6-28(7-2)11-13-16(29(27-23-13)19-18(21)25-34-26-19)20(30)24-22-10-12-8-14(31-3)17(33-5)15(9-12)32-4/h8-10H,6-7,11H2,1-5H3,(H2,21,25)(H,24,30)/b22-10+ INCHIAUX=PBIWWYZVJCLVJU-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117109 SCANS=14675 58.065559 37362.0 64.390388 2481.0 67.378197 2475.0 70.057266 2559.0 86.096611 451163.0 97.409286 2891.0 122.479218 2726.0 147.524078 2607.0 172.036392 3155.0 173.030624 12083.0 175.084198 2969.0 197.572006 2686.0 215.088898 2895.0 217.069992 3861.0 217.106247 4891.0 229.105591 17734.0 232.09166 3231.0 232.117035 12408.0 242.102295 3101.0 245.076828 23086.0 245.100494 3038.0 257.111664 3274.0 338.098328 4403.0 341.813385 2800.0 353.081238 4158.0 364.100006 20268.0 365.109192 11424.0 368.156158 3880.0 397.122681 13890.0 410.178986 5484.0 411.113586 6094.0 437.189819 12219.0 496.119171 5063.0 496.202026 142915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117110 PEPMASS=355.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(pyrrolidinylcarbonyl)phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(=O)N2CCCC2)c1 INCHI=InChI=1S/C20H22N2O4/c1-25-15-11-14(12-16(13-15)26-2)19(23)21-18-8-4-3-7-17(18)20(24)22-9-5-6-10-22/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,21,23) INCHIAUX=SIAITERJSKUIOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117110 SCANS=14676 51.682659 2607.0 53.039188 4775.0 54.394981 2472.0 66.735168 3185.0 69.563927 2843.0 72.081177 1796548.0 73.843826 2493.0 79.054527 6812.0 90.033913 20733.0 109.064812 11752.0 122.036247 71770.0 125.059631 18497.0 137.059921 11648.0 146.023651 542470.0 155.07019 264182.0 164.034592 10817.0 165.054626 724131.0 178.085052 3335.0 218.867889 6130.0 269.067932 15184.0 284.091461 663954.0 308.89624 3449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117111 PEPMASS=377.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(pyrrolidinylcarbonyl)phenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(=O)N2CCCC2)c1 INCHI=InChI=1S/C20H22N2O4/c1-25-15-11-14(12-16(13-15)26-2)19(23)21-18-8-4-3-7-17(18)20(24)22-9-5-6-10-22/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3,(H,21,23) INCHIAUX=SIAITERJSKUIOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117111 SCANS=14677 59.99044 5331.0 61.986481 35314.0 63.829578 2964.0 68.997597 2870.0 71.990623 23019.0 73.986397 98782.0 74.989578 5877.0 78.16127 3051.0 79.054482 7073.0 80.057678 3167.0 88.997192 40323.0 109.064133 3972.0 114.995972 30154.0 115.999397 6590.0 116.991814 135050.0 117.000031 6761.0 117.995667 29265.0 118.646553 3617.0 122.038834 4392.0 123.042458 3162.0 136.197159 4640.0 137.050919 15050.0 138.054245 6385.0 155.070572 3636.0 156.073318 5161.0 165.054596 139802.0 166.012238 3958.0 166.0578 144269.0 167.059616 26892.0 168.007828 35833.0 168.062515 19171.0 169.011047 31116.0 208.032684 5989.0 209.03714 14173.0 210.029099 50288.0 211.033432 56940.0 220.615265 3172.0 236.028748 24408.0 237.031708 47121.0 238.024139 216762.0 239.02739 267174.0 306.074463 3829.0 361.068878 3956.0 362.122437 11044.0 377.096008 790691.0 377.146393 4202379.0 418.17041 4929.0 655.914368 3815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117112 PEPMASS=303.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[3-(methoxycarbonyl)-1,2,3,4-tetrahydrobeta-carbolin-2-yl]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1Cc2[nH]c3ccccc3c2CC1C(=O)OC INCHI=InChI=1S/C16H18N2O4/c1-21-15(19)9-18-8-13-11(7-14(18)16(20)22-2)10-5-3-4-6-12(10)17-13/h3-6,14,17H,7-9H2,1-2H3 INCHIAUX=SMEJGHYJWUJMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117112 SCANS=14678 72.044731 234511.0 75.044449 18181.0 79.927689 3398.0 84.959877 17649.0 89.023529 11442.0 100.039291 2122435.0 103.038849 10914.0 103.054703 5017.0 117.069977 14204.0 128.034073 18064.0 128.049545 3561.0 132.065445 109402.0 132.076233 5685.0 134.596558 3859.0 143.072495 25040.0 144.080704 3954289.0 156.081146 6198.0 159.065414 4252.0 160.060303 1020625.0 162.126968 4895.0 170.084427 3759.0 183.091385 37943.0 184.075165 21212.0 209.682922 6656.0 211.085464 4656.0 216.101746 29728.0 243.112244 44274.0 256.884064 3304.0 271.223755 3104.0 289.118958 13136.0 296.189972 3602.0 303.133331 199500.0 304.651428 3390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117113 PEPMASS=325.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[3-(methoxycarbonyl)-1,2,3,4-tetrahydrobeta-carbolin-2-yl]acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1Cc2[nH]c3ccccc3c2CC1C(=O)OC INCHI=InChI=1S/C16H18N2O4/c1-21-15(19)9-18-8-13-11(7-14(18)16(20)22-2)10-5-3-4-6-12(10)17-13/h3-6,14,17H,7-9H2,1-2H3 INCHIAUX=SMEJGHYJWUJMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117113 SCANS=14679 50.856098 2401.0 56.06678 2306.0 61.215729 2200.0 71.760292 2328.0 91.689438 2385.0 118.648743 2479.0 127.358681 2743.0 152.289185 2344.0 182.042297 216545.0 244.736069 2938.0 248.294037 2517.0 265.098541 2514.0 288.797394 2882.0 325.115448 1375838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117114 PEPMASS=291.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-4-[(2-chlorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccccc1Cl INCHI=InChI=1S/C16H15ClO3/c1-11(18)12-7-8-15(16(9-12)19-2)20-10-13-5-3-4-6-14(13)17/h3-9H,10H2,1-2H3 INCHIAUX=IOTLFABRKBQFBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117114 SCANS=14680 50.468498 3170.0 62.48605 3028.0 63.023441 3670.0 65.038971 3553.0 66.750183 3053.0 68.994926 2973.0 74.65641 2894.0 89.032799 5730.0 89.038696 99360.0 90.046471 15729.0 95.049263 4960.0 98.999519 29324.0 118.65686 3836.0 123.043808 12531.0 123.824623 3159.0 125.015244 5706756.0 125.378242 3542.0 137.059738 23047.0 138.995667 3681.0 145.213028 4033.0 153.069473 4414.0 154.077728 4514.0 155.025589 5834.0 165.054535 3616.0 166.042007 61049.0 179.429184 3527.0 181.065247 11195.0 189.046539 5073.0 217.040894 5165.0 231.057236 21063.0 238.956253 3139.0 249.06694 84433.0 259.051605 92238.0 263.083069 23129.0 291.07782 539982.0 291.193573 11960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117115 PEPMASS=348.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-amino-2-(6-hydroxy-3-oxoxanthen-9-yl)benzoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 INCHI=InChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25) INCHIAUX=UTUYQGGHTUQHQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117115 SCANS=14681 52.166641 3658.0 52.99403 3044.0 53.651039 2992.0 61.79364 2989.0 65.038834 11868.0 92.049522 20113.0 110.060028 28870.0 120.044434 55676.0 148.03833 3986.0 157.963608 3239.0 163.294891 2992.0 167.073654 2985.0 183.067459 4221.0 203.085815 17496.0 206.096313 13875.0 217.087158 5012.0 218.094971 7206.0 219.081161 3087.0 220.076309 3363.0 220.112183 4440.0 227.033005 4153.0 229.048981 4801.0 230.096359 24464.0 231.08049 35904.0 233.083832 17604.0 234.066925 5477.0 234.090912 5709.0 237.054245 11615.0 246.090607 43004.0 247.099976 3760.0 248.106506 30858.0 257.084442 11968.0 258.066589 13032.0 258.091705 18104.0 259.073059 21585.0 259.101654 8821.0 261.078156 6182.0 262.086182 28004.0 271.074768 4841.0 273.077911 15715.0 274.085968 57925.0 275.06543 5492.0 275.098022 20454.0 276.069855 5283.0 276.101471 85957.0 278.080322 4795.0 285.053314 6493.0 286.086243 176659.0 287.069214 86058.0 288.068512 6674.0 289.072906 33662.0 297.536713 2814.0 301.072998 14698.0 302.080627 441119.0 303.090881 4588.0 304.0961 573957.0 314.056274 5982.0 320.091187 64729.0 330.075043 59767.0 331.054169 4024.0 348.086029 4712077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117116 PEPMASS=346.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-amino-2-(6-hydroxy-3-oxoxanthen-9-yl)benzoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 INCHI=InChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25) INCHIAUX=UTUYQGGHTUQHQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117116 SCANS=14682 52.10849 2562.0 73.960533 3074.0 76.272903 2528.0 91.544403 2202.0 104.294197 2666.0 125.576393 2532.0 128.644409 2376.0 134.784134 2615.0 145.930099 2422.0 175.653214 2806.0 232.076202 3644.0 244.018814 3127.0 257.085297 4913.0 258.092712 51928.0 260.071716 177167.0 273.078949 5129.0 274.087433 22593.0 284.073242 3473.0 285.054871 2904.0 286.063263 12832.0 300.066681 336891.0 301.074615 63977.0 302.082245 265305.0 346.072052 355524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117117 PEPMASS=370.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-amino-2-(6-hydroxy-3-oxoxanthen-9-yl)benzoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1 INCHI=InChI=1S/C20H13NO5/c21-10-1-4-13(16(7-10)20(24)25)19-14-5-2-11(22)8-17(14)26-18-9-12(23)3-6-15(18)19/h1-9,22H,21H2,(H,24,25) INCHIAUX=UTUYQGGHTUQHQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117117 SCANS=14683 50.27396 2240.0 52.614471 2509.0 73.941429 2474.0 84.19397 2194.0 84.878441 2196.0 92.365936 2787.0 97.704742 2214.0 112.411858 2500.0 113.050346 2038.0 123.116318 2643.0 161.640945 2457.0 238.806519 2315.0 370.068787 61964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117118 PEPMASS=312.159 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrandrine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117118 SCANS=14684 50.015739 4494.0 55.018341 7137.0 56.049961 21057.0 57.057831 19248.0 58.065651 49011.0 65.039101 27846.0 66.046913 7887.0 67.045097 4287.0 67.054619 7771.0 77.039223 5523.0 79.054512 105780.0 81.070183 49077.0 91.054321 269433.0 92.056648 4319.0 92.062263 85467.0 93.070007 27143.0 94.041489 30942.0 95.049187 58896.0 99.044029 16651.0 103.054153 101967.0 104.061974 16003.0 105.033569 8963.0 105.06208 4053.0 105.069893 130332.0 107.049057 473940.0 108.05732 104447.0 109.064796 128985.0 115.054047 80943.0 116.061829 7561.0 117.069702 83521.0 118.041603 6099.0 119.049408 32300.0 119.058167 3957.0 119.085808 9989.0 121.06472 315202.0 122.036034 18562.0 122.072594 1024031.0 123.04435 35512.0 123.075256 40909.0 127.03904 8679.0 128.061874 28501.0 129.069595 50513.0 130.041641 17245.0 130.077271 5851.0 131.049301 115854.0 131.072891 18359.0 131.084854 5824.0 132.057053 37636.0 132.080948 25682.0 133.053268 7768.0 133.064682 127183.0 133.088959 5008.0 134.061447 5052.0 134.072433 45780.0 135.043686 21056.0 135.080261 55543.0 136.052078 4557.0 136.076004 4989.0 137.059601 247506.0 138.063843 5283.0 141.069595 16989.0 143.049026 42550.0 143.085983 5625.0 144.056732 31418.0 144.080414 30854.0 145.064667 200158.0 145.088287 24827.0 146.060394 10402.0 146.07222 58330.0 146.096603 41682.0 147.044266 16540.0 147.067459 14990.0 147.080399 60084.0 147.102905 5699.0 148.051788 17702.0 148.075073 46252.0 149.060318 40266.0 149.084045 33144.0 149.095612 8129.0 150.067505 8889.0 150.091385 16781.0 151.075516 64328.0 152.763687 4491.0 153.055511 5577.0 153.069885 20651.0 155.060272 15502.0 155.086548 5709.0 157.064362 16485.0 157.957153 4676.0 158.059006 6230.0 158.072662 160811.0 158.096497 16148.0 159.043854 8863.0 159.066803 5993.0 159.08049 52889.0 159.104401 26953.0 160.051788 26877.0 160.075119 97956.0 160.087921 9252.0 160.110138 6183.0 161.059845 103511.0 161.08313 134694.0 161.097595 10268.0 162.053085 5731.0 162.067322 16418.0 162.091019 51623.0 163.075485 51166.0 163.099228 9682.0 164.070312 39433.0 164.107117 6873.0 165.054886 6728.0 165.070282 27090.0 165.090424 21148.0 166.07753 19124.0 167.069443 23994.0 167.085327 35128.0 168.072586 5001.0 169.064697 15799.0 170.072449 17144.0 171.080338 17834.0 172.075409 20444.0 173.059662 128347.0 173.083847 13136.0 174.067688 46731.0 174.091095 266273.0 175.080521 337506.0 175.098618 111138.0 175.583069 44250.0 176.068756 35254.0 176.084961 40243.0 176.106628 77633.0 177.053604 5382.0 177.077972 77878.0 177.091415 10578.0 178.087723 80941.0 179.085785 54086.0 181.064407 33667.0 181.081757 6937.0 181.101898 6984.0 182.072006 14840.0 182.088791 18634.0 183.079163 29762.0 184.08786 27094.0 185.057831 3808.0 185.095322 7622.0 186.068207 5650.0 187.099258 20853.0 188.083862 257361.0 188.105927 26947.0 189.056305 6595.0 189.0755 57957.0 189.11528 16072.0 189.588333 8687.0 190.085953 247331.0 190.590057 17410.0 191.069641 15511.0 191.092117 74300.0 192.065872 31843.0 192.102692 75039.0 192.570923 7695.0 193.06662 5090.0 193.103119 20381.0 193.576752 6527.0 194.071014 30851.0 195.079971 121576.0 196.086823 24355.0 197.059799 16660.0 197.094055 35135.0 197.573044 5472.0 198.067413 24405.0 198.101685 404078.0 198.602646 50191.0 199.07486 16962.0 199.110626 14193.0 200.084 16931.0 202.084396 24531.0 203.088593 19393.0 204.06868 33650.0 204.101898 194117.0 205.065933 18398.0 205.107864 45639.0 206.081635 171298.0 206.115997 31497.0 207.08165 73788.0 208.088181 83844.0 209.060349 7011.0 209.095718 69002.0 210.066818 18783.0 210.10257 20137.0 211.075043 102991.0 211.111618 9242.0 212.082123 39966.0 212.582474 6877.0 213.090805 162640.0 214.094833 26224.0 218.074142 19553.0 218.118515 4903.0 219.080322 66585.0 220.094955 55702.0 221.059525 20346.0 221.095856 86124.0 222.067535 5567.0 222.104736 53517.0 223.075775 68080.0 223.111313 31066.0 224.082504 82304.0 224.119186 6369.0 225.090805 75160.0 226.063019 4390.0 226.097366 21886.0 227.106369 123821.0 228.109863 8290.0 228.592789 9858.0 232.087509 6831.0 233.05864 4398.0 233.095459 27036.0 234.066559 16994.0 234.104309 28962.0 235.075333 55637.0 235.110306 19687.0 235.601578 20106.0 236.083054 58055.0 236.119186 18372.0 237.09021 92397.0 238.097855 69561.0 239.075562 13126.0 239.106155 103608.0 240.07962 5405.0 240.112991 21357.0 241.08403 15498.0 241.121689 26453.0 245.096771 4592.0 247.074463 15342.0 248.083817 31756.0 249.090073 57518.0 250.09906 57168.0 251.074158 10375.0 251.105774 119036.0 252.077881 15733.0 252.11322 38841.0 253.084702 44636.0 253.121292 24597.0 254.092926 21943.0 254.120651 8434.0 255.067902 5704.0 255.100952 21885.0 260.929016 5027.0 261.089569 23246.0 262.097412 16920.0 263.071533 15867.0 263.105927 31539.0 264.077148 18235.0 264.112488 24693.0 265.085632 34817.0 265.121552 16582.0 266.088531 28414.0 267.099335 56213.0 268.107513 29704.0 269.080719 6618.0 269.116241 15608.0 273.615417 27802.0 277.0849 20075.0 277.121826 5149.0 278.092499 17362.0 279.100342 109229.0 280.104126 31726.0 281.081665 9341.0 281.118195 51964.0 281.614655 8292.0 282.087006 7596.0 282.124115 19959.0 283.095978 19663.0 283.131561 16628.0 284.104065 7677.0 289.124176 36397.0 290.638397 35945.0 291.10025 8562.0 293.081207 6919.0 294.090302 5706.0 294.124542 114791.0 295.094299 48067.0 296.100922 8182.0 296.141571 7633.0 296.637817 461278.0 297.111389 7622.0 297.140015 80714.0 297.644623 79185.0 298.146851 19360.0 304.645142 40967.0 305.11377 5579.0 307.100159 5260.0 308.125519 18334.0 309.111694 8354.0 310.118896 31101.0 310.736542 9915.0 311.12326 5805.0 312.158844 9354244.0 312.660339 2026773.0 313.118469 4559.0 313.58902 14180.0 314.090759 4772.0 317.113495 4748.0 318.114532 6171.0 319.117676 6583.0 320.126862 74569.0 321.130493 6033.0 322.142517 9409.0 325.123199 9571.0 326.134277 6160.0 327.099182 8219.0 329.117279 8090.0 332.668671 6256.0 335.13974 40275.0 337.155579 6939.0 338.135864 16338.0 339.141144 8261.0 340.110504 7470.0 340.153625 92091.0 341.115509 6844.0 342.123077 7268.0 343.134796 5674.0 344.138916 8178.0 349.154175 7424.0 350.135895 45650.0 351.14151 7151.0 353.115295 9393.0 354.120941 6007.0 354.167755 9108.0 355.132019 17964.0 355.175934 6402.0 356.14032 6840.0 357.146088 15446.0 363.172058 6586.0 364.154846 6409.0 365.155273 7643.0 366.122742 8407.0 366.169495 64728.0 369.151123 6013.0 371.125336 8569.0 373.144409 9127.0 378.169891 16854.0 379.166412 37652.0 380.172455 5206.0 381.13028 5218.0 381.181061 117471.0 382.183258 18019.0 383.196899 6051.0 385.141235 7838.0 387.119598 6602.0 395.19574 17052.0 396.158417 31575.0 397.147034 5442.0 399.159363 15769.0 404.183228 9306.0 409.141541 5450.0 410.177399 74186.0 411.167786 5270.0 412.150238 75261.0 413.150787 4980.0 414.174591 6033.0 426.169189 8919.0 428.137177 6650.0 429.155701 32519.0 442.163666 40109.0 442.211212 6556.0 443.168182 7930.0 455.193726 17821.0 456.216919 42228.0 458.196289 42859.0 459.208466 5456.0 462.205139 29600.0 463.199219 4852.0 470.195282 6056.0 475.199005 48945.0 476.211548 6774.0 488.161835 8000.0 490.195435 25207.0 491.187958 9826.0 501.165131 5573.0 501.239471 84310.0 503.182526 31078.0 506.218842 6071.0 508.248657 46221.0 509.251282 7701.0 518.198181 60540.0 519.188843 36140.0 534.224976 96220.0 535.224304 17935.0 536.23999 23694.0 548.242065 6670.0 549.226685 29555.0 550.220581 24422.0 564.240784 37793.0 580.268555 468509.0 581.273254 91696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117119 PEPMASS=312.159 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrandrine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117119 SCANS=14685 55.018311 10219.0 56.049999 10771.0 57.057941 24938.0 58.065609 71046.0 65.039177 27489.0 65.439987 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ORGANISM=BERKELEY-LAB NAME=tetrandrine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117120 SCANS=14686 50.180141 3696.0 53.620071 4119.0 55.053009 4277.0 58.062851 5535.0 58.065571 100283.0 64.857849 3765.0 65.039017 6988.0 79.054337 9094.0 82.389412 5330.0 91.048264 4572.0 91.054329 93098.0 93.07019 5499.0 95.048889 19387.0 99.043671 8651.0 100.963463 4490.0 103.054207 41962.0 105.034042 4591.0 105.069763 50626.0 107.049438 36186.0 108.08065 9871.0 109.064613 9777.0 115.054161 42447.0 117.057587 5634.0 117.069633 34238.0 118.064987 8851.0 118.6409 6858.0 119.048897 18406.0 119.085571 10014.0 121.064697 77769.0 123.043663 4714.0 129.069641 21028.0 130.065262 9424.0 131.049072 38663.0 131.072952 33424.0 132.056747 4694.0 132.080688 32853.0 133.064651 24947.0 133.088135 44833.0 134.061188 4632.0 134.072174 17222.0 135.044098 4839.0 135.080368 36913.0 136.075378 19984.0 137.059631 79294.0 143.04895 33853.0 144.057022 34465.0 144.080688 66601.0 145.064636 64916.0 145.08812 46879.0 146.059891 26410.0 146.096298 851625.0 147.043655 5904.0 147.067657 23277.0 147.080505 39571.0 147.104446 18023.0 147.602737 4318.0 148.051575 8524.0 148.075409 61396.0 149.05957 20235.0 149.08316 5226.0 150.068314 5915.0 150.091553 8407.0 151.074951 54377.0 153.054504 5643.0 157.08815 6010.0 158.072342 11010.0 158.096283 23037.0 159.045349 4976.0 159.067444 16867.0 159.080399 30759.0 159.104309 30588.0 160.051544 23294.0 160.075439 124180.0 160.112091 20694.0 161.059265 24581.0 161.083023 95365.0 162.091141 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7851.0 264.075104 8869.0 264.105255 10527.0 265.085724 18555.0 265.120758 10129.0 266.090363 8890.0 266.119446 14503.0 267.098938 34803.0 268.10733 10729.0 268.136017 9050.0 269.080872 8417.0 269.11618 10266.0 276.103302 6137.0 277.084564 9508.0 278.089142 7119.0 278.118164 20552.0 279.099365 44422.0 280.104279 6867.0 280.136169 5312.0 281.082886 8293.0 281.115387 32693.0 282.118317 7218.0 283.095093 9376.0 283.131775 7299.0 287.549377 4504.0 290.118011 6883.0 292.095367 6381.0 292.133209 8405.0 293.110901 8410.0 294.115753 52756.0 295.09668 30354.0 296.133331 6797.0 297.113953 9984.0 304.09549 5754.0 304.131927 5414.0 305.102081 45093.0 306.111633 45224.0 306.145538 5172.0 307.117371 42164.0 308.090759 19628.0 308.12796 63945.0 309.104401 5627.0 310.107727 6353.0 310.143127 19370.0 311.126465 5911.0 314.130127 5636.0 318.112518 18641.0 319.111481 6994.0 319.145325 25290.0 320.125458 101448.0 322.10672 43425.0 322.141724 48696.0 323.112122 71369.0 324.120544 25969.0 324.159637 6218.0 325.124664 17946.0 326.137177 26775.0 327.100464 5903.0 331.141388 8506.0 332.126251 11016.0 333.12027 30607.0 334.142822 37588.0 335.141052 151533.0 336.120483 24532.0 337.12384 19390.0 337.15274 68446.0 338.136932 151230.0 340.112671 7721.0 340.152252 54911.0 341.115814 9758.0 343.134827 7036.0 347.137634 51990.0 348.148438 80745.0 349.154907 174670.0 350.136932 115325.0 351.133484 66721.0 351.17334 5262.0 352.153687 33542.0 353.188049 38636.0 354.123932 6157.0 354.170319 19715.0 355.132202 6525.0 357.147797 7445.0 359.12735 6628.0 363.169525 199086.0 364.179199 93984.0 365.144318 74669.0 365.188507 25731.0 366.157776 88251.0 369.149658 9498.0 379.165436 28564.0 381.180145 1088874.0 383.195984 8365.0 384.159424 23962.0 385.147278 6531.0 386.175446 6783.0 395.197906 6621.0 397.135345 5193.0 398.180023 5891.0 400.18692 8031.0 426.170715 6203.0 427.198822 5301.0 428.18222 6642.0 440.190063 6015.0 442.199005 6267.0 485.241272 19210.0 489.173889 5522.0 490.195038 6483.0 500.182404 8443.0 502.199585 7529.0 503.18457 7542.0 516.220886 12293.0 518.199524 29644.0 519.197693 7872.0 530.196472 46500.0 531.195496 5523.0 532.209229 19388.0 534.22522 34986.0 536.237488 6224.0 544.212036 23954.0 546.22406 29348.0 548.239624 21176.0 550.219543 9549.0 560.242188 32487.0 562.222961 22312.0 564.239258 31266.0 576.234497 35572.0 577.269592 6773.0 578.251892 6486.0 580.268127 51098.0 591.283936 18936.0 592.268188 49547.0 607.278503 35767.0 623.310486 6927726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117121 PEPMASS=623.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tetrandrine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30-/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-KYJUHHDHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117121 SCANS=14687 56.049858 6092.0 58.065601 45587.0 66.731216 5275.0 70.123062 4926.0 79.054466 6816.0 91.054367 55576.0 95.049309 7973.0 99.044006 5146.0 103.054077 20244.0 105.069817 32152.0 107.049057 23281.0 108.08075 6553.0 115.053787 28145.0 117.069977 20472.0 118.635094 3656.0 119.049026 7253.0 119.085373 7370.0 121.064903 56523.0 128.062592 5902.0 129.069397 7739.0 130.066467 4544.0 131.04921 23915.0 131.072952 16050.0 132.080902 20944.0 133.064606 23247.0 133.087921 29160.0 134.060104 6025.0 134.072128 9698.0 135.07991 27715.0 137.059402 48732.0 143.049423 17960.0 144.056793 15243.0 144.080582 44155.0 145.064957 32435.0 145.088562 21277.0 146.060074 17800.0 146.096436 457870.0 147.04454 4997.0 147.068802 11871.0 147.080582 16542.0 147.103409 5543.0 148.052597 5115.0 148.075851 42480.0 149.059753 7895.0 150.066406 4702.0 151.075287 20252.0 157.08905 4040.0 158.072678 13889.0 158.096191 8739.0 159.067078 6133.0 159.080521 17258.0 159.103714 14015.0 160.052689 7313.0 160.075745 71355.0 160.112396 6053.0 161.060944 12643.0 161.083466 47262.0 162.091309 321623.0 163.075409 9536.0 164.07019 7431.0 165.070114 6471.0 165.091324 7161.0 167.085739 20407.0 172.07579 31127.0 173.083755 14583.0 174.091385 1685301.0 175.061432 8122.0 175.075699 19179.0 175.09903 55838.0 176.070404 50413.0 176.106903 219826.0 177.078384 138653.0 178.087769 34111.0 179.084106 14996.0 181.064835 8942.0 183.079941 6178.0 186.09169 5271.0 187.099121 16262.0 188.070663 24644.0 188.106796 35229.0 189.077835 16437.0 189.114365 9639.0 190.086197 266743.0 191.094421 135238.0 192.102112 109213.0 194.072678 4849.0 195.081146 37409.0 196.089783 5728.0 203.088181 5850.0 204.102249 64505.0 206.080017 21293.0 206.116562 19253.0 207.081482 22390.0 208.08844 23005.0 209.096008 18472.0 211.075287 29579.0 211.113007 5344.0 211.611343 4964.0 212.082047 5272.0 213.090591 36829.0 219.080612 18236.0 220.095169 18052.0 221.058945 5694.0 221.096741 19560.0 223.075333 24390.0 223.11142 8679.0 224.082779 17171.0 225.090622 19958.0 227.106659 63886.0 233.096909 5922.0 234.105499 3809.0 235.075089 25643.0 236.082794 9512.0 236.11911 5614.0 237.090973 41813.0 238.099335 18154.0 239.069702 5582.0 239.10701 38565.0 241.12265 16185.0 247.075653 5522.0 249.090866 20251.0 250.098694 7199.0 251.071045 6406.0 251.106491 25849.0 252.1138 7981.0 253.085556 15005.0 253.124084 6338.0 263.106201 5751.0 264.105682 6994.0 265.085663 16368.0 265.12149 5506.0 266.091705 6312.0 266.119476 4789.0 267.101807 23798.0 268.107697 7022.0 269.117249 6007.0 277.082031 4786.0 277.112244 9103.0 279.101868 22799.0 281.116455 16214.0 283.095795 7449.0 285.112305 4572.0 292.13443 5759.0 294.114655 28387.0 295.09491 14697.0 297.111176 7996.0 304.097687 5106.0 305.105957 20816.0 306.113678 28162.0 307.118225 28598.0 308.092773 4454.0 308.128204 28311.0 309.13562 9444.0 310.145569 4932.0 318.111847 6522.0 319.149933 6705.0 320.12738 62380.0 322.105896 20349.0 322.144501 20909.0 323.111877 36387.0 324.123932 18646.0 325.124542 6881.0 326.136261 4450.0 332.127197 6142.0 333.122986 20346.0 334.100891 6773.0 334.140045 24287.0 335.140656 82522.0 336.121735 20030.0 337.119751 6014.0 337.155365 26545.0 338.13678 93661.0 339.14267 4767.0 340.112549 4977.0 340.152191 38037.0 341.117157 6775.0 347.136597 39865.0 348.149353 50910.0 349.154816 101616.0 350.135254 59895.0 351.133148 42695.0 352.15448 16461.0 353.146149 5850.0 353.186951 16332.0 354.168457 8624.0 355.133301 7256.0 357.111084 5597.0 363.170135 127378.0 364.179016 54064.0 365.143127 34606.0 365.188751 19972.0 366.15802 63002.0 371.125305 6399.0 379.163544 24021.0 381.180511 613581.0 383.196899 6286.0 384.163757 15780.0 395.19809 14547.0 396.203156 9747.0 459.162201 4340.0 470.184662 5536.0 485.244781 8136.0 503.190338 5659.0 516.216125 6879.0 518.201965 15586.0 519.190613 4849.0 530.197388 22400.0 531.190186 5820.0 532.207642 5359.0 534.225891 20671.0 535.990234 4906.0 544.211731 17582.0 546.225037 21629.0 548.237305 6849.0 550.222412 5258.0 560.237793 20527.0 561.235107 4868.0 562.223572 6888.0 564.234497 7039.0 576.237366 27228.0 577.270569 15461.0 578.25592 4776.0 580.270874 39931.0 591.28949 8087.0 592.268127 35101.0 607.282227 18212.0 608.288635 5101.0 623.311035 4182788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117122 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Methoxyflavanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)OC(c1ccccc1)CC2=O INCHI=InChI=1S/C16H14O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3 INCHIAUX=VYESEQLQFXUROZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117122 SCANS=14688 53.039169 17966.0 60.166759 2818.0 65.039139 17003.0 67.054771 13047.0 77.039001 3765.0 79.054611 61286.0 82.386101 3167.0 84.960541 3620.0 91.054443 42528.0 92.363403 3577.0 95.049301 189859.0 98.98465 2881.0 102.314827 2709.0 103.054283 768767.0 104.269348 3579.0 105.033546 14938.0 105.070312 6337.0 107.049011 51220.0 108.020699 19141.0 110.036369 5028.0 111.043907 4098.0 117.069572 3636.0 119.012611 4208.0 120.427048 2699.0 121.064972 62608.0 123.043983 37996.0 125.059509 8985.0 131.04921 953320.0 136.016129 5300.0 141.054871 4401.0 144.080978 3941.0 149.059555 51502.0 151.039001 1856761.0 153.07048 12148.0 159.043564 3183.0 161.134308 3336.0 165.070099 27125.0 166.077789 51057.0 167.086044 11022.0 169.049744 73843.0 170.072388 2964.0 177.054688 84372.0 177.070099 11828.0 178.077316 41140.0 179.085434 15497.0 181.065308 5784.0 185.096893 4092.0 194.072815 111338.0 195.080521 16474.0 197.060181 21545.0 205.064713 23648.0 209.09613 291598.0 212.084091 5351.0 213.090897 5108.0 222.067337 15242.0 225.054642 14361.0 227.106705 20882.0 237.090683 67020.0 240.078049 98920.0 255.101456 1995411.0 257.175537 3223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117123 PEPMASS=428.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclohexyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-2-30-20-8-9-22-21(15-20)18(14-24(29)31-22)16-26-10-12-27(13-11-26)17-23(28)25-19-6-4-3-5-7-19/h8-9,14-15,19H,2-7,10-13,16-17H2,1H3,(H,25,28) INCHIAUX=LYWPEGJTHVKGJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117123 SCANS=14689 54.03437 4296.0 55.042149 22314.0 56.04998 865959.0 57.057732 28390.0 58.065609 288521.0 68.049797 51238.0 69.045143 46540.0 70.065514 2485398.0 72.044701 24748.0 72.081131 596676.0 80.04966 26434.0 81.0448 25628.0 82.029297 4312.0 82.052788 388540.0 82.065247 55007.0 83.060654 81081.0 83.085793 9775.0 84.068497 8501.0 84.081131 40917.0 85.076408 55359.0 86.123787 4001.0 91.054283 5054.0 92.58625 4377.0 95.060516 7082.0 95.380676 3830.0 96.068352 116066.0 96.82914 6093.0 97.076103 9555372.0 97.324089 7312.0 98.083862 1145304.0 99.091667 157196.0 100.389633 4481.0 101.070572 22510.0 110.08345 5767.0 111.091614 106011.0 111.099716 8185.0 112.099197 24241.0 112.111977 6704.0 119.049149 6986.0 133.064407 33060.0 145.064484 25704.0 147.044067 94266.0 147.080353 6562.0 148.051636 6392.0 159.066666 5483.0 159.079834 7275.0 161.059647 30547.0 161.096909 4980.0 163.074905 5300.0 171.068298 5961.0 172.075714 19429.0 173.059662 6910.0 175.038971 10269.0 175.075409 220258.0 176.046555 16205.0 183.148438 10113.0 186.031052 35481.0 186.090652 20105.0 187.039764 4132.0 187.060654 5203.0 188.070755 24247.0 189.054886 5488.0 189.091415 54618.0 191.068756 8238.0 201.056595 5256.0 201.076675 8756.0 202.085876 18863.0 203.069992 67767.0 204.077271 6146.0 214.084564 5508.0 215.070755 6726.0 216.064301 19220.0 216.101913 167322.0 217.086166 34052.0 227.070328 6827.0 228.065002 16460.0 229.070679 56109.0 230.080856 70870.0 230.117462 42327.0 242.080566 16367.0 242.116364 5289.0 244.096481 198943.0 244.12326 10119.0 246.111633 32175.0 256.096832 72466.0 257.09198 18429.0 258.112152 303540.0 270.110413 31277.0 271.105804 6309.0 272.114746 10194.0 273.124908 7262.0 273.158569 18883.0 286.130737 84000.0 299.136627 7732.0 301.154175 1824883.0 346.175262 8035.0 353.722687 4143.0 425.965881 7191.0 428.253693 8025925.0 430.557037 6180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117124 PEPMASS=450.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclohexyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-2-30-20-8-9-22-21(15-20)18(14-24(29)31-22)16-26-10-12-27(13-11-26)17-23(28)25-19-6-4-3-5-7-19/h8-9,14-15,19H,2-7,10-13,16-17H2,1H3,(H,25,28) INCHIAUX=LYWPEGJTHVKGJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117124 SCANS=14690 51.839981 2639.0 78.344673 2965.0 82.389526 3356.0 136.31723 2869.0 169.292557 3560.0 196.786392 3671.0 209.598572 4357.0 214.397736 2941.0 246.15567 23334.0 258.654755 2919.0 421.194183 4663.0 450.235687 4149452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117125 PEPMASS=472.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-cyclohexyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-2-30-20-8-9-22-21(15-20)18(14-24(29)31-22)16-26-10-12-27(13-11-26)17-23(28)25-19-6-4-3-5-7-19/h8-9,14-15,19H,2-7,10-13,16-17H2,1H3,(H,25,28) INCHIAUX=LYWPEGJTHVKGJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117125 SCANS=14691 73.395149 2275.0 73.960007 2963.0 82.100166 2229.0 118.660149 2528.0 128.744858 2298.0 133.726669 2176.0 191.698395 2704.0 194.948212 2567.0 242.517212 2416.0 267.698944 2664.0 331.551178 2510.0 343.670807 2442.0 426.239105 3785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117126 PEPMASS=462.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-cyclohexyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-2-30-20-8-9-22-21(15-20)18(14-24(29)31-22)16-26-10-12-27(13-11-26)17-23(28)25-19-6-4-3-5-7-19/h8-9,14-15,19H,2-7,10-13,16-17H2,1H3,(H,25,28) INCHIAUX=LYWPEGJTHVKGJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117126 SCANS=14692 77.914124 2588.0 92.384392 2274.0 104.290756 2850.0 136.214951 3578.0 258.653442 2313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117127 PEPMASS=434.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperaziny l}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CN1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 INCHI=InChI=1S/C26H31N3O3/c1-4-20-7-5-6-19(3)26(20)27-24(30)17-29-12-10-28(11-13-29)16-21-15-25(31)32-23-14-18(2)8-9-22(21)23/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,30) INCHIAUX=VVXOOWXYJLWPTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117127 SCANS=14693 52.118141 4824.0 54.034431 6544.0 54.576561 3306.0 55.042149 16377.0 56.049969 644055.0 57.05785 17436.0 58.06562 192538.0 59.29982 3389.0 59.520981 3379.0 65.463799 3377.0 68.049896 37775.0 69.045021 38134.0 70.065514 1771502.0 72.044746 15688.0 72.081139 210375.0 80.049721 22489.0 81.045174 15525.0 82.052803 303937.0 82.064957 39588.0 83.060608 36208.0 84.068451 5915.0 84.081123 30961.0 85.076233 47295.0 95.060509 4840.0 96.068314 90370.0 96.828506 6406.0 97.076088 6378962.0 98.083832 218124.0 99.091682 96228.0 104.284126 5611.0 105.117943 3746.0 111.091652 80035.0 112.099472 22617.0 117.069702 8302.0 128.062286 16833.0 129.070038 35044.0 131.085831 36772.0 133.08873 7502.0 136.111282 4680.0 143.085526 24912.0 145.064697 147022.0 146.072479 5412.0 147.080475 16786.0 148.111923 20775.0 156.080627 7706.0 158.096497 6113.0 159.080231 73504.0 161.059952 7548.0 162.127975 5513.0 167.073044 7958.0 170.095596 13954.0 171.080902 7354.0 172.11235 5302.0 173.059601 48887.0 173.095718 4208.0 174.091141 6127.0 175.075531 15407.0 182.097153 3895.0 183.079361 5202.0 184.076218 5353.0 184.11232 4259.0 185.059418 8714.0 186.09111 122547.0 187.075241 37595.0 188.107162 7229.0 197.059479 6685.0 198.091949 5858.0 199.07489 18586.0 200.070602 23437.0 200.107178 62672.0 212.071259 8979.0 213.079147 6245.0 214.085861 169618.0 214.122223 6100.0 216.102142 20816.0 219.149185 4714.0 226.08577 56695.0 228.101547 263936.0 240.101639 20695.0 243.148148 7895.0 256.120392 51464.0 271.143616 1980788.0 434.243011 4103068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117128 PEPMASS=456.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperaziny l}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CN1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 INCHI=InChI=1S/C26H31N3O3/c1-4-20-7-5-6-19(3)26(20)27-24(30)17-29-12-10-28(11-13-29)16-21-15-25(31)32-23-14-18(2)8-9-22(21)23/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,30) INCHIAUX=VVXOOWXYJLWPTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117128 SCANS=14694 50.60569 2262.0 52.770988 2641.0 53.37888 2222.0 56.587059 2523.0 70.557564 2559.0 92.379066 3491.0 97.076073 3088.0 104.283859 3026.0 111.70929 2589.0 118.655212 3199.0 131.388687 2792.0 136.859863 2713.0 282.158508 13264.0 300.231995 3013.0 334.935944 2567.0 456.225159 2253635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117129 PEPMASS=468.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperaziny l}acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CN1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1 INCHI=InChI=1S/C26H31N3O3/c1-4-20-7-5-6-19(3)26(20)27-24(30)17-29-12-10-28(11-13-29)16-21-15-25(31)32-23-14-18(2)8-9-22(21)23/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,30) INCHIAUX=VVXOOWXYJLWPTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117129 SCANS=14695 51.338139 2196.0 60.040581 2216.0 60.545181 3010.0 96.780693 2528.0 102.162392 3627.0 104.301117 2414.0 118.666153 2365.0 166.003555 2737.0 233.989563 2710.0 236.875183 2272.0 285.437469 2428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117130 PEPMASS=417.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117130 SCANS=14696 55.015369 34572.0 55.01828 876203.0 60.27375 16580.0 65.038986 495039.0 67.054352 18828.0 68.997398 97948.0 69.033768 77623.0 71.012947 91094.0 79.017883 37922.0 79.054367 115756.0 91.054268 1146801.0 92.375771 16408.0 93.033699 26677.0 93.069962 61672.0 95.049156 90890.0 103.054176 192721.0 105.033333 72307.0 107.048973 1990690.0 109.028 64524.0 111.0438 237406.0 115.054047 1752003.0 116.061783 180564.0 117.069588 356384.0 119.048897 343323.0 119.085533 17428.0 121.028267 20138522.0 123.044449 24958.0 128.061661 26287.0 129.069443 26512.0 130.042068 22067.0 131.048981 1334705.0 133.064789 126079.0 135.044281 59664.0 141.069717 327221.0 143.049088 152816.0 144.044952 31120.0 144.056732 620454.0 145.064468 823581.0 146.035873 29927.0 146.072601 25873.0 147.043686 208482.0 147.080444 152008.0 149.059677 78140.0 152.061768 623521.0 153.069611 781307.0 155.085175 111317.0 157.064545 153079.0 159.043869 179962.0 160.051147 78169.0 161.059387 84792.0 163.559174 18209.0 165.069626 3781052.0 166.077423 4498880.0 167.085266 2772648.0 168.056671 356265.0 169.065079 206353.0 170.072708 27924.0 171.079819 29801.0 173.059341 172515.0 174.066956 74344.0 176.061371 398388.0 177.069351 281362.0 178.06012 24116.0 178.077332 589790.0 179.085281 1026751.0 180.092422 164535.0 181.064453 2536720.0 181.100906 1409617.0 182.072128 264246.0 183.079742 321746.0 184.051575 39092.0 189.049988 35997.0 189.069595 1283371.0 190.077332 3234615.0 191.085159 4500992.0 192.092529 193448.0 193.064636 132402.0 193.10112 165087.0 194.072311 11787128.0 195.080078 3407536.0 196.053482 31920.0 196.087753 576901.0 197.059235 347577.0 197.094727 63656.0 198.06633 40110.0 199.073364 24292.0 201.068512 25521.0 202.077271 239573.0 202.221085 18540.0 203.085266 34388.0 204.056091 39734.0 205.064514 394710.0 206.07225 322986.0 207.080032 1783484.0 208.087952 1017394.0 209.058823 175109.0 209.095734 7335286.0 210.066376 211767.0 211.074997 623406.0 211.110413 196682.0 212.082245 29997.0 213.090637 160372.0 218.071976 698965.0 219.080002 4743113.0 220.087906 258029.0 221.05925 264375.0 221.095383 232610.0 222.067123 842635.0 223.075134 397388.0 224.082703 1039054.0 225.09024 162992.0 229.076065 107524.0 233.05925 20747.0 234.066742 567158.0 235.075272 345777.0 236.082779 1055526.0 237.090439 10495607.0 238.098099 80309.0 239.0849 22918.0 239.10614 889263.0 249.090302 982450.0 251.069977 75271.0 252.077332 575217.0 255.101135 70292.0 265.098907 140046.0 267.100891 48399744.0 269.080658 77125.0 297.108368 24559.0 387.670837 18592.0 417.125519 2628244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117131 PEPMASS=415.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117131 SCANS=14697 50.423271 5306.0 54.678459 5561.0 57.975201 326861.0 83.667793 6076.0 90.709427 5391.0 93.034508 585422.0 95.014442 6830.0 104.037941 157061.0 108.021744 15161.0 115.030281 8661.0 117.034576 125686.0 117.045692 508304.0 145.029633 209108.0 147.001617 11629.0 148.010071 10920534.0 148.482849 8470.0 149.017792 6807422.0 154.372574 6319.0 158.037216 15177.0 163.033493 332755.0 195.080292 7577.0 205.077927 6217.0 207.056122 6691.0 221.060791 7131.0 222.06813 26836.0 223.07608 60597.0 229.076981 888833.0 231.093246 10207.0 233.06897 13317.0 235.076614 22500.0 236.044495 7242.0 236.084198 12017.0 237.050369 15415.0 237.092041 457885.0 244.065033 10625.0 249.055923 10878.0 251.071335 167535.0 253.13678 5956.0 257.072052 697651.0 260.011597 9324.0 260.041412 88614.0 261.048584 142060.0 262.058075 51931.0 263.064117 59284.0 265.086884 550318.0 268.10022 13199.0 269.080872 7491.0 277.045166 8870.0 279.092896 6390.0 281.109589 11173.0 282.034515 43229.0 288.03598 54367.0 289.043152 42226.0 290.051758 8065.0 292.100281 11456.0 293.108429 109576.0 294.117096 32614.0 295.088928 8765.0 296.095856 102245.0 297.059052 29436.0 305.108246 73069.0 307.087524 73399.0 308.095581 29032.0 309.103333 1198399.0 313.079529 13404.0 320.09491 97734.0 321.103485 800429.0 322.110962 258445.0 323.120972 44098.0 331.085297 11577.0 333.103668 88577.0 340.068909 58663.0 341.075226 81225.0 348.090454 36567.0 349.098267 748288.0 350.106232 2364743.0 351.114685 129744.0 353.07608 27394.0 354.083618 62257.0 355.091064 203020.0 364.066956 12373.0 367.108734 9391.0 381.067474 12367.0 382.079529 136231.0 383.086304 9048300.0 385.060242 7155.0 415.112366 4754206.0 427.074036 14247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117132 PEPMASS=439.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117132 SCANS=14698 55.018299 32250.0 57.060692 2825.0 63.040089 2886.0 63.06152 2550.0 65.039101 3530.0 68.153038 2464.0 71.336304 2801.0 91.054192 6652.0 104.277786 3376.0 107.048927 48068.0 115.054199 4685.0 117.069504 3708.0 121.028343 150148.0 131.04892 12770.0 145.06456 24632.0 147.081146 3290.0 153.069504 3312.0 159.043533 3434.0 165.069534 38944.0 166.078079 34301.0 167.085236 28276.0 172.005737 10774.0 173.059479 4450.0 174.06749 3735.0 177.069595 5503.0 178.078094 6215.0 179.08519 19174.0 181.064499 23049.0 181.101059 13583.0 183.080582 3797.0 189.070023 7226.0 190.077484 24067.0 191.085709 32737.0 194.072601 88332.0 195.080078 38875.0 196.087875 12591.0 197.059998 3948.0 205.064545 3993.0 206.072937 5246.0 207.080154 59994.0 208.088058 10899.0 209.09549 30121.0 211.07428 13110.0 213.46431 3280.0 219.080414 45732.0 221.097137 3760.0 222.066498 4343.0 223.075882 11250.0 224.083038 45940.0 234.067261 20557.0 235.075043 12317.0 236.082962 12949.0 237.090607 152833.0 239.106674 29305.0 249.090942 42593.0 252.07753 24481.0 267.101196 49566.0 278.948883 3586.0 327.284546 3210.0 373.036835 5047.0 409.892029 3017.0 439.108002 2642288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117133 PEPMASS=417.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117133 SCANS=14699 51.427509 2205.0 55.018349 12815.0 58.595558 2695.0 75.04937 2265.0 88.559174 2405.0 91.054413 12764.0 92.364487 2525.0 107.048897 18364.0 115.054092 16355.0 121.02845 193461.0 131.049133 16401.0 138.816086 2457.0 145.064468 4087.0 152.062378 4066.0 153.069855 5357.0 165.069748 30940.0 166.077927 37466.0 167.085632 27453.0 178.077209 4491.0 179.08551 5527.0 181.064728 25815.0 181.101044 15503.0 189.070206 12600.0 190.077286 30989.0 191.085861 42923.0 194.072632 118069.0 195.080353 33107.0 196.087936 4865.0 197.059357 3157.0 207.080627 19692.0 208.088501 13854.0 209.096085 62891.0 211.075241 5186.0 218.071594 4115.0 219.080505 44644.0 222.067062 5218.0 224.082993 15197.0 234.067444 5063.0 235.075409 3394.0 236.083405 11981.0 237.090668 102041.0 239.105865 4816.0 249.091995 11585.0 252.07811 5664.0 267.101288 527955.0 276.38974 2523.0 317.845825 3026.0 324.415314 2511.0 417.128113 31604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117134 PEPMASS=451.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117134 SCANS=14700 53.562462 2259.0 57.975311 3443.0 68.375648 2491.0 92.392776 2607.0 93.034393 3748.0 148.010208 120958.0 149.018143 108245.0 208.210358 12025.0 220.499695 2773.0 229.07814 3448.0 237.092468 3565.0 241.996323 2772.0 243.909409 2459.0 257.072571 4064.0 265.087158 4855.0 288.700012 2581.0 303.247223 4158.0 309.103424 5479.0 321.102875 2806.0 349.098755 5419.0 350.106079 37147.0 383.086121 52572.0 415.112457 141044.0 443.529785 2376.0 473.357391 2775.0 478.949524 2646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117135 PEPMASS=415.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[3-(benzimidazol-2-ylthiomethyl)-4-methoxyphenyl]-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1 INCHI=InChI=1S/C24H20N2O3S/c1-29-23-13-7-16(6-12-22(28)17-8-10-19(27)11-9-17)14-18(23)15-30-24-25-20-4-2-3-5-21(20)26-24/h2-14,27H,15H2,1H3,(H,25,26)/b12-6+ INCHIAUX=JSUSZTQAHMZNSZ-WUXMJOGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117135 SCANS=14701 57.701462 2182.0 57.85648 2638.0 70.948669 2184.0 73.957642 3896.0 93.034393 4323.0 104.037086 2421.0 104.293091 2940.0 117.045753 11541.0 129.810501 2815.0 139.603836 2525.0 148.009872 155497.0 149.017654 126836.0 215.27272 3450.0 229.077744 16584.0 237.091705 3511.0 257.071472 5216.0 261.989105 2954.0 265.089142 9414.0 278.913513 9964.0 309.104156 20186.0 318.885498 4594.0 321.103424 11081.0 349.099976 8761.0 350.105469 29220.0 383.085876 136933.0 415.112549 73829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117136 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,4'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17)2-1-3-13(15)19-14/h1-8,16-17H INCHIAUX=OKRNDQLCMXUCGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117136 SCANS=14702 50.239849 20297.0 51.405239 17602.0 53.643539 20621.0 57.52483 20230.0 65.003059 34742.0 67.377151 25037.0 69.784149 19204.0 71.654617 17808.0 91.018806 4188895.0 92.663887 21308.0 93.034416 31364.0 105.034332 103520.0 117.034592 24360428.0 121.029297 36872.0 132.021271 95297.0 133.029526 8192855.0 133.331467 20169.0 135.008804 12339558.0 153.019531 265679.0 159.044632 117416.0 160.017105 24278.0 167.050079 85471.0 169.065033 27826.0 180.05809 197768.0 181.065552 475348.0 182.038544 22126.0 183.045898 167578.0 185.023911 327826.0 196.052994 85898.0 197.060715 374639.0 198.031265 117987.0 207.04541 103996.0 208.053192 346185.0 209.014313 99191.0 209.060913 1693908.0 210.030899 46187.0 211.039886 760393.0 224.047729 225535.0 225.05574 1025112.0 235.03978 429623.0 238.027496 287072.0 251.0354 50887.0 251.998276 37140.0 252.043182 94740.0 253.050873 67620200.0 254.108093 27512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117137 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,4'-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17)2-1-3-13(15)19-14/h1-8,16-17H INCHIAUX=OKRNDQLCMXUCGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117137 SCANS=14703 52.173191 2957.0 55.018188 4058.0 56.678459 3091.0 65.038971 19878.0 68.997414 78776.0 69.033913 13413.0 81.033592 40555.0 82.388947 3749.0 91.054298 178718.0 95.01284 13850.0 104.480614 3977.0 109.028549 33983.0 110.758636 3357.0 111.044037 17313.0 119.049049 1017844.0 121.028221 34336.0 121.03849 4485.0 127.039253 5443.0 128.062469 3968.0 131.049301 4700.0 137.023239 1247898.0 141.069809 6570.0 145.028229 136274.0 152.060944 23587.0 153.069824 38330.0 155.033951 221926.0 155.048798 22979.0 157.064728 13083.0 165.070084 3913.0 169.028275 6948.0 169.064819 21164.0 171.079895 7951.0 181.064362 124614.0 187.075241 5201.0 199.075882 7127.0 209.059708 56197.0 212.008682 3601.0 213.05394 34494.0 226.061829 4231.0 227.069641 183935.0 237.054321 62264.0 254.016006 6523.0 254.055984 13999.0 255.064728 11751155.0 256.118866 6988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117138 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,4'-Dihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-4-9(5-7-10)14-8-12(18)15-11(17)2-1-3-13(15)19-14/h1-8,16-17H INCHIAUX=OKRNDQLCMXUCGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117138 SCANS=14704 50.553249 2173.0 60.53606 2253.0 62.021851 2426.0 65.861031 2529.0 83.328842 2975.0 89.425301 2665.0 112.464119 2964.0 117.0345 2726.0 131.494705 2289.0 157.952896 2967.0 157.966904 3110.0 253.050797 24701.0 266.950348 2782.0 429.663055 2687.0 529.210205 2571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117139 PEPMASS=448.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[(1Z)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][4-(4-bromophenyl)(1,3-thiazol-2-y l)]amine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc(OC)c1OC INCHI=InChI=1S/C19H18BrN3O3S/c1-24-16-8-12(9-17(25-2)18(16)26-3)10-21-23-19-22-15(11-27-19)13-4-6-14(20)7-5-13/h4-11H,1-3H3,(H,22,23)/b21-10- INCHIAUX=LRFGGRBSEBBYMH-FBHDLOMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117139 SCANS=14705 50.27124 2994.0 52.506191 2944.0 62.906448 3013.0 65.038757 7425.0 67.543793 2815.0 73.958237 3789.0 79.054459 5699.0 80.049667 12108.0 81.070061 5202.0 84.002823 15517.0 90.976738 12158.0 91.054253 4962.0 92.048698 3352.0 93.033623 13386.0 94.040932 4066.0 95.049294 3591.0 104.04937 7292.0 106.064934 40389.0 107.048668 7631.0 107.072807 26921.0 107.966637 3918.0 108.056686 7127.0 109.0644 25797.0 110.036377 4868.0 111.043983 17342.0 117.057297 5487.0 120.044083 13236.0 120.080963 5686.0 121.064728 3477.0 122.059914 112903.0 123.043747 21433.0 124.051552 17749.0 125.059677 22320.0 129.045059 4424.0 134.018311 21389.0 134.059677 45629.0 135.068268 12786.0 136.038528 4730.0 136.075134 6518.0 137.046875 27702.0 137.058517 10668.0 138.055878 8075.0 138.067337 203891.0 139.038773 55647.0 139.075226 37349.0 146.005707 19533.0 147.013626 56829.0 148.021378 20340.0 148.074951 4619.0 149.028519 3332.0 150.054794 266719.0 151.06311 3141.0 151.991455 4804.0 152.07045 78740.0 153.054764 12111.0 154.062286 694913.0 157.978867 3303.0 162.054932 43316.0 163.062515 50814.0 164.033966 19786.0 164.070633 25566.0 165.041702 6679.0 166.04953 97589.0 166.085083 3742.0 169.085709 303234.0 173.016556 3917.0 174.02449 1804365.0 175.03244 7295.0 176.039932 40204.0 180.065231 108320.0 181.072906 45970.0 181.9599 27816.0 194.081085 28920.0 195.088669 116459.0 196.096619 1778573.0 207.673599 3347.0 211.928894 94823.0 225.933517 3418.0 252.942154 37339.0 253.950089 166828.0 254.958481 24067.0 279.953918 6990.0 299.016296 6280.0 381.195557 3082.0 389.046661 25957.0 431.008789 3520.0 448.031677 386813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117140 PEPMASS=446.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[(1Z)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][4-(4-bromophenyl)(1,3-thiazol-2-y l)]amine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc(OC)c1OC INCHI=InChI=1S/C19H18BrN3O3S/c1-24-16-8-12(9-17(25-2)18(16)26-3)10-21-23-19-22-15(11-27-19)13-4-6-14(20)7-5-13/h4-11H,1-3H3,(H,22,23)/b21-10- INCHIAUX=LRFGGRBSEBBYMH-FBHDLOMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117140 SCANS=14706 70.983131 112984.0 71.991043 14078.0 75.088913 2940.0 78.918602 1252026.0 85.970284 3370.0 114.254578 3023.0 133.016968 6084.0 134.000885 12090.0 134.024521 4046.0 136.61673 2987.0 141.391266 3473.0 147.020401 6634.0 148.004318 4652.0 149.023788 12000.0 149.035736 4886.0 163.028229 11975.0 173.023254 30743.0 174.031082 31495.0 174.469955 2798.0 210.922165 61811.0 212.158234 3837.0 229.012924 3704.0 231.912247 3150.0 237.933243 250770.0 238.927139 3665.0 250.928391 98032.0 251.936279 1271512.0 252.943985 204373.0 290.600128 2944.0 300.944916 12933.0 330.953796 16639.0 345.941681 12963.0 352.979797 7037.0 355.950989 25613.0 356.955505 12665.0 358.947754 3787.0 360.965698 187912.0 384.954895 26096.0 385.960632 34330.0 388.959076 20880.0 415.970703 80640.0 430.994568 365860.0 446.018433 772157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117141 PEPMASS=314.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-oxopropyl)amino]benzoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C17H15NO5/c19-14(12-3-6-15-16(9-12)23-10-22-15)7-8-18-13-4-1-11(2-5-13)17(20)21/h1-6,9,18H,7-8,10H2,(H,20,21) INCHIAUX=STABJKWKFUMSPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117141 SCANS=14707 53.039021 16589.0 65.03894 15643.0 69.1623 2864.0 76.371368 2450.0 78.046608 16877.0 79.05455 119274.0 84.959961 27529.0 91.053871 3246.0 95.049263 3106.0 102.970741 4065.0 104.049271 32933.0 104.590271 2629.0 106.065063 77258.0 132.044342 26853.0 149.023743 3442.0 150.054962 3779338.0 165.054596 368659.0 232.213333 3516.0 267.929718 11448.0 297.361481 2673.0 314.102386 18627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117142 PEPMASS=312.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-oxopropyl)amino]benzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C17H15NO5/c19-14(12-3-6-15-16(9-12)23-10-22-15)7-8-18-13-4-1-11(2-5-13)17(20)21/h1-6,9,18H,7-8,10H2,(H,20,21) INCHIAUX=STABJKWKFUMSPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117142 SCANS=14708 60.53986 2463.0 92.05056 34142.0 93.034569 35801.0 104.290039 2766.0 108.021439 4688.0 120.04538 20009.0 133.029633 3822.0 135.045151 101849.0 136.040375 22746.0 146.96077 5234.0 147.964264 2702.0 148.04039 96644.0 163.040054 14066.0 164.106018 2207.0 169.019058 2282.0 174.956009 2324.0 175.95874 4913.0 243.864197 2410.0 282.077118 8640.0 283.839325 3721.0 312.08783 215509.0 405.189972 2151.0 489.912476 2397.0 588.37854 2361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117143 PEPMASS=225.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=n-Butyl gallate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3 INCHIAUX=XOPOEBVTQYAOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117143 SCANS=14709 55.164242 2077.0 61.317291 1940.0 68.995537 21661.0 72.742683 2110.0 72.885483 2516.0 102.000877 2124.0 111.008743 22238.0 112.985947 25929.0 123.008553 2914.0 125.024391 63945.0 127.003754 8421.0 136.988159 9888.0 139.00354 19283.0 140.011414 39115.0 168.006454 33537.0 169.014313 57746.0 185.409637 2817.0 202.934113 2004.0 224.803024 4195.0 225.077179 327960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117144 PEPMASS=451.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=n-Butyl gallate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3 INCHIAUX=XOPOEBVTQYAOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117144 SCANS=14710 63.52853 3006.0 69.373817 2415.0 98.058701 2563.0 104.281792 2708.0 104.330513 2439.0 111.009033 10078.0 118.647057 2315.0 122.629791 2382.0 124.720497 2164.0 125.024399 53205.0 127.003616 3156.0 136.987564 7692.0 139.003815 12226.0 140.011719 22162.0 148.730011 2281.0 150.954407 2861.0 168.00621 16856.0 169.014099 45161.0 178.949814 2799.0 209.110092 10321.0 224.070114 4954.0 225.076859 283168.0 315.044403 4828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117145 PEPMASS=227.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=n-Butyl gallate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3 INCHIAUX=XOPOEBVTQYAOSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117145 SCANS=14711 51.02354 2863.0 53.03915 14310.0 55.018311 3750.0 56.965179 33774.0 57.067249 5392.0 57.070309 104900.0 58.134682 2346.0 69.033791 14912.0 79.01812 16133.0 81.033699 249670.0 90.97673 30513.0 96.020477 48286.0 97.028526 18693.0 107.012657 290503.0 109.028343 498783.0 125.023209 275153.0 127.038857 655826.0 128.049393 38802.0 129.988327 3111.0 135.007446 46556.0 137.034805 10134.0 143.034515 3201.0 153.018097 404054.0 156.044174 80707.0 157.94014 2637.0 158.964172 3457.0 170.060089 4055.0 171.028625 991574.0 174.054855 6463.0 184.039139 121823.0 199.027573 3588.0 199.062393 82901.0 201.005661 3390.0 202.725647 2866.0 203.937241 3107.0 212.054703 3911.0 214.04895 6242.0 227.020203 9615.0 227.05722 101936.0 244.997223 24097.0 245.022278 2770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117146 PEPMASS=226.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3-amino-5,6-dimethoxyphenyl)propanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N)cc(CCC(=O)O)c1OC INCHI=InChI=1S/C11H15NO4/c1-15-9-6-8(12)5-7(11(9)16-2)3-4-10(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14) INCHIAUX=DWOJIEHUWQDXGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117146 SCANS=14712 55.018429 2363.0 56.96534 4547.0 62.44939 2571.0 63.35302 2402.0 73.571693 3035.0 79.054466 12454.0 84.960052 3764.0 91.054207 4038.0 92.380867 3444.0 93.05751 12689.0 94.065033 3901.0 95.073082 3977.0 106.065201 92184.0 107.072929 27329.0 108.04435 5753.0 108.080673 15018.0 110.05986 2728.0 120.081299 5446.0 121.052078 12421.0 122.059708 23227.0 123.06781 99307.0 124.075623 16701.0 134.060043 12025.0 136.075851 55531.0 138.055252 21390.0 138.091339 103361.0 148.075211 19830.0 149.083725 16697.0 150.054962 64675.0 150.091583 13932.0 151.06279 2182649.0 152.070129 3065.0 153.078232 6328.0 162.05481 182933.0 164.070862 28292.0 165.078445 638194.0 166.086273 496331.0 169.327316 2750.0 176.070999 5857.0 177.07843 567665.0 178.049622 17057.0 180.101868 72164.0 192.909683 9308.0 193.0737 67840.0 202.972809 2612.0 208.096802 1220116.0 210.920822 5069.0 211.083084 5851.0 220.904495 7950.0 226.1073 42365.0 226.160614 4985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117147 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3-amino-5,6-dimethoxyphenyl)propanoic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N)cc(CCC(=O)O)c1OC INCHI=InChI=1S/C11H15NO4/c1-15-9-6-8(12)5-7(11(9)16-2)3-4-10(13)14/h5-6H,3-4,12H2,1-2H3,(H,13,14) INCHIAUX=DWOJIEHUWQDXGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117147 SCANS=14713 55.018559 2832.0 59.821991 3779.0 79.054382 6734.0 84.959976 72039.0 91.34021 2950.0 92.37072 3464.0 93.057457 12405.0 95.072952 3543.0 102.970238 5265.0 106.065147 90282.0 107.07296 31556.0 108.04435 3135.0 108.080917 19204.0 121.052223 6218.0 121.06459 3379.0 122.05999 12488.0 123.067871 95197.0 124.075432 16953.0 125.985184 3389.0 133.112488 2620.0 134.059967 6819.0 136.075867 54025.0 138.09137 119133.0 143.99675 13326.0 148.075531 23916.0 149.083099 15727.0 150.055084 49407.0 151.06279 2699477.0 162.054916 152847.0 164.070892 27610.0 165.078445 832203.0 166.086273 923414.0 174.984604 14135.0 176.071152 19298.0 177.0784 842224.0 178.049957 14148.0 178.08606 12358.0 180.101852 131669.0 184.438538 2803.0 184.968719 27650.0 193.073212 76032.0 208.096802 1218035.0 329.583588 3054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117148 PEPMASS=243.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117148 SCANS=14714 50.22123 327828.0 50.92976 336474.0 60.189911 448645.0 69.217102 333506.0 91.054497 433216.0 103.054558 1444107.0 116.04966 389414.0 118.065247 1575580.0 130.065079 2738781.0 136.211456 399957.0 136.798721 379907.0 145.075775 11601768.0 157.063095 2138442.0 157.075882 594494.0 170.071136 10957910.0 172.0867 103574184.0 174.101852 609372.0 190.097427 3077038.0 192.371521 357885.0 197.082657 748791.0 198.065903 44166748.0 199.098068 798845.0 200.081635 9990185.0 212.755264 374783.0 216.076538 70699640.0 218.092087 803284.0 225.076874 845093.0 243.08728 170141088.0 244.071487 2130256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117149 PEPMASS=241.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117149 SCANS=14715 52.74287 81904.0 59.030109 64217.0 82.407669 66767.0 92.391739 93184.0 138.736725 80458.0 170.072388 663504.0 198.067337 13181091.0 241.073166 33283308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117150 PEPMASS=243.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117150 SCANS=14716 53.02927 2628.0 53.844761 2630.0 59.852322 2693.0 60.04488 12348.0 69.32946 3366.0 72.044647 3470.0 91.053947 4995.0 92.392014 3143.0 100.502274 2628.0 103.054176 40447.0 107.003189 3073.0 116.049217 5932.0 118.065109 39496.0 128.049438 4707.0 129.06929 4410.0 130.064957 69583.0 131.072754 3886.0 136.234039 3498.0 143.06015 3674.0 145.075836 271592.0 156.080688 84896.0 157.063232 59459.0 157.076355 16166.0 158.001556 3836.0 170.07106 287886.0 172.086731 2365762.0 173.070465 4795.0 174.102554 20427.0 175.085236 5851.0 182.070847 21252.0 190.097275 49637.0 191.081406 11077.0 197.081604 40774.0 198.06601 950526.0 199.097443 22475.0 200.081512 210770.0 213.112396 4487.0 216.076569 1593738.0 218.092133 36307.0 225.076492 29500.0 239.091721 5715.0 242.076202 2973.0 243.087341 3632384.0 244.071625 53508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117152 PEPMASS=241.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117152 SCANS=14718 66.755577 2498.0 82.785683 2395.0 85.378677 2123.0 104.953857 3790.0 150.365601 2720.0 170.072235 4050.0 182.896057 2675.0 184.911758 3877.0 188.962952 2332.0 198.067505 281841.0 241.073349 623604.0 378.252472 2960.0 390.488403 2190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117153 PEPMASS=265.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lumichrome CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3nc(O)nc(O)c3nc2cc1C INCHI=InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18) INCHIAUX=ZJTJUVIJVLLGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117153 SCANS=14719 54.04884 1887.0 65.065811 1940.0 66.754913 2039.0 84.959641 2885.0 90.569748 2189.0 94.011253 1992.0 94.178848 1994.0 102.632446 2107.0 104.302567 2674.0 125.686333 2197.0 183.989075 2376.0 212.776825 2555.0 265.069061 138750.0 265.101318 5164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117154 PEPMASS=401.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(2-furylcarbonyl)piperazinyl]-N-(6-methoxybenzothiazol-2-yl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(N=C(O)CN3CCN(C(=O)c4ccco4)CC3)sc2c1 INCHI=InChI=1S/C19H20N4O4S/c1-26-13-4-5-14-16(11-13)28-19(20-14)21-17(24)12-22-6-8-23(9-7-22)18(25)15-3-2-10-27-15/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,24) INCHIAUX=DNWQUBSBJPTPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117154 SCANS=14720 55.446911 3260.0 56.049969 65788.0 56.052879 5559.0 68.049896 5616.0 70.065521 79165.0 74.104469 3434.0 80.049767 16790.0 81.033752 129236.0 82.06543 83944.0 83.060593 4967.0 83.206451 3406.0 84.068443 7363.0 89.530327 3566.0 95.012878 2878490.0 95.049072 13696.0 95.564201 3410.0 97.076088 136977.0 98.083923 417222.0 99.091728 694309.0 102.541252 3658.0 108.08049 5801.0 109.028427 7268.0 113.02317 4358.0 118.648979 4304.0 125.070808 7809.0 136.039658 16740.0 138.054932 2985065.0 147.091721 29972.0 149.070572 5545.0 152.070251 14551.0 158.083313 6456.0 163.087112 4448.0 164.070496 1623592.0 166.01918 15140.0 166.032776 7165.0 169.691437 4317.0 175.086914 41843.0 181.042847 138835.0 181.09668 5574.0 193.044327 55326.0 193.097107 3194234.0 221.037537 51291.0 221.092911 6279.0 243.781494 3617.0 275.048462 44130.0 289.109985 7028.0 396.056122 3753.0 401.12735 2185296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117155 PEPMASS=423.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(2-furylcarbonyl)piperazinyl]-N-(6-methoxybenzothiazol-2-yl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(N=C(O)CN3CCN(C(=O)c4ccco4)CC3)sc2c1 INCHI=InChI=1S/C19H20N4O4S/c1-26-13-4-5-14-16(11-13)28-19(20-14)21-17(24)12-22-6-8-23(9-7-22)18(25)15-3-2-10-27-15/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,24) INCHIAUX=DNWQUBSBJPTPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117155 SCANS=14721 58.461109 2188.0 61.12957 2593.0 95.012627 4768.0 109.319641 2603.0 138.05513 4578.0 163.83252 3064.0 193.096603 4083.0 215.078415 4803.0 233.089722 56214.0 243.073593 51044.0 423.10907 2233899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117156 PEPMASS=399.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(2-furylcarbonyl)piperazinyl]-N-(6-methoxybenzothiazol-2-yl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2nc(N=C(O)CN3CCN(C(=O)c4ccco4)CC3)sc2c1 INCHI=InChI=1S/C19H20N4O4S/c1-26-13-4-5-14-16(11-13)28-19(20-14)21-17(24)12-22-6-8-23(9-7-22)18(25)15-3-2-10-27-15/h2-5,10-11H,6-9,12H2,1H3,(H,20,21,24) INCHIAUX=DNWQUBSBJPTPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117156 SCANS=14722 53.99823 2735.0 57.975151 29827.0 60.544022 2841.0 66.748756 2967.0 84.997459 2393.0 91.337761 2561.0 92.385536 2698.0 125.649223 2504.0 135.986389 54923.0 136.220139 2962.0 162.997253 285695.0 163.98909 5637.0 164.005096 296623.0 179.02832 109874.0 190.992157 668933.0 317.166565 2835.0 384.091766 37256.0 399.11319 559524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117157 PEPMASS=293.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-chlorophenyl)-1-naphthylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1)c1cccc2ccccc12 INCHI=InChI=1S/C19H13ClO/c20-16-11-8-14(9-12-16)10-13-19(21)18-7-3-5-15-4-1-2-6-17(15)18/h1-13H/b13-10+ INCHIAUX=WXEOEECZHYYPAS-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117157 SCANS=14723 50.0158 147115.0 51.023682 47783.0 59.696838 23581.0 64.406799 25078.0 75.023079 200479.0 77.038971 535121.0 88.549957 27727.0 91.054367 344505.0 92.380966 33447.0 95.049507 112142.0 101.03833 221852.0 102.046494 11325341.0 103.054329 623088.0 104.291779 27310.0 105.033417 95029.0 113.015251 128368.0 115.722107 24084.0 119.048889 323317.0 121.33461 24034.0 125.015503 181647.0 127.054321 38146.0 129.044769 735218.0 129.069885 52635.0 130.039719 23646.0 136.008102 51988.0 137.015381 46595316.0 137.76387 25713.0 138.906784 19678.0 138.994598 50002.0 141.009949 167075.0 141.06958 33577.0 143.942078 26040.0 145.064896 497080.0 152.062317 279004.0 153.069855 2023886.0 154.543427 23927.0 155.02713 46421.0 155.049103 1442475.0 155.061005 371662.0 156.039459 23270.0 157.978699 33596.0 165.010254 54703940.0 178.041489 337469.0 181.064804 3070263.0 209.845596 45073.0 215.085526 366721.0 216.09404 52632.0 228.093491 110670.0 229.101059 263924.0 230.109299 186719.0 239.084854 326918.0 240.093323 213590.0 243.0811 35255.0 249.0457 34972.0 257.097046 192290.0 258.103668 254954.0 265.077423 559032.0 275.062012 1258403.0 278.048676 94853.0 293.072449 29006586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117158 PEPMASS=337.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(7-ethyl-2-methylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)c3ccccc3OC)c(C)[nH]c12 INCHI=InChI=1S/C21H24N2O2/c1-4-15-8-7-10-17-16(14(2)23-20(15)17)12-13-22-21(24)18-9-5-6-11-19(18)25-3/h5-11,23H,4,12-13H2,1-3H3,(H,22,24) INCHIAUX=PQEJFUBUHJLOSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117158 SCANS=14724 50.01553 3012.0 51.02335 3237.0 53.03904 67172.0 61.52951 2891.0 66.741463 2813.0 69.39624 2964.0 77.038612 9400.0 79.054497 73569.0 81.033691 12470.0 88.049477 2734.0 91.054062 20853.0 92.025543 25575.0 95.049171 29215.0 98.443382 3088.0 105.033371 11259.0 105.04435 4752.0 107.049088 17073.0 117.069794 19406.0 121.064079 3696.0 130.064499 25148.0 134.059998 7245.0 135.043884 2581460.0 136.047653 15188.0 137.04921 4134.0 138.030899 5859.0 143.072769 21141.0 144.080353 25323.0 145.100769 5172.0 152.070297 48635.0 156.080612 75628.0 157.088379 706574.0 158.096222 329527.0 170.096558 6647.0 171.104065 142280.0 172.075363 3813.0 178.08609 36554.0 186.127426 2895758.0 208.449188 6938.0 209.510971 2702.0 277.866699 3515.0 319.182983 3105.0 320.164124 12184.0 337.063324 15232.0 337.190155 411767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117159 PEPMASS=359.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(7-ethyl-2-methylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)c3ccccc3OC)c(C)[nH]c12 INCHI=InChI=1S/C21H24N2O2/c1-4-15-8-7-10-17-16(14(2)23-20(15)17)12-13-22-21(24)18-9-5-6-11-19(18)25-3/h5-11,23H,4,12-13H2,1-3H3,(H,22,24) INCHIAUX=PQEJFUBUHJLOSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117159 SCANS=14725 50.46051 2516.0 60.711418 2902.0 68.315567 2616.0 79.991753 2761.0 96.857986 2445.0 104.29351 3619.0 137.424362 2803.0 188.804718 2883.0 189.353561 3039.0 213.933121 3162.0 359.172241 4781747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117160 PEPMASS=381.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(7-ethyl-2-methylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)c3ccccc3OC)c(C)[nH]c12 INCHI=InChI=1S/C21H24N2O2/c1-4-15-8-7-10-17-16(14(2)23-20(15)17)12-13-22-21(24)18-9-5-6-11-19(18)25-3/h5-11,23H,4,12-13H2,1-3H3,(H,22,24) INCHIAUX=PQEJFUBUHJLOSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117160 SCANS=14726 68.995377 4218.0 83.128593 2112.0 92.995438 10517.0 99.744568 2568.0 108.990494 2416.0 114.285332 2485.0 116.996147 3547.0 118.68251 3089.0 118.992561 13922.0 130.992432 3099.0 136.245178 2086.0 150.056091 15939.0 168.98999 17170.0 180.989609 23083.0 187.006958 3286.0 209.580048 4656.0 216.988235 5607.0 228.988922 4154.0 230.986816 4303.0 242.726685 2706.0 266.261841 2465.0 266.985992 16372.0 286.30899 2254.0 294.980225 3109.0 335.17688 228970.0 337.540466 2414.0 340.983582 4065.0 358.970367 2511.0 360.976593 10491.0 380.977051 105154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117161 PEPMASS=335.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(7-ethyl-2-methylindol-3-yl)ethyl](2-methoxyphenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)c3ccccc3OC)c(C)[nH]c12 INCHI=InChI=1S/C21H24N2O2/c1-4-15-8-7-10-17-16(14(2)23-20(15)17)12-13-22-21(24)18-9-5-6-11-19(18)25-3/h5-11,23H,4,12-13H2,1-3H3,(H,22,24) INCHIAUX=PQEJFUBUHJLOSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117161 SCANS=14727 73.962189 2768.0 93.034698 21824.0 99.90522 3175.0 118.029808 5933.0 131.193726 2746.0 136.040161 19785.0 150.056091 191023.0 158.097672 18009.0 172.113663 18180.0 184.112549 4442.0 189.080338 4104.0 228.991165 2746.0 264.975006 13510.0 266.986084 5634.0 294.979858 8992.0 314.986176 10977.0 335.177032 2045218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117162 PEPMASS=327.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-3-yl)-N-(4-ethylphenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1 INCHI=InChI=1S/C18H15ClN2O2/c1-2-11-3-6-14(7-4-11)21-18(22)15-10-12-9-13(19)5-8-16(12)23-17(15)20/h3-10,20H,2H2,1H3,(H,21,22) INCHIAUX=FNDAXEUHSSQFBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117162 SCANS=14728 60.197929 2801.0 60.561611 3374.0 66.768379 2893.0 73.98056 3228.0 75.018822 2954.0 75.0233 13375.0 79.054237 13005.0 82.428146 2947.0 90.033684 4677.0 93.817329 3424.0 98.984131 63407.0 102.033737 5829.0 103.054047 11968.0 105.069862 4626.0 114.033546 5100.0 118.028503 3695.0 122.999481 7049.0 126.033836 4872.0 127.041542 170343.0 127.052269 5838.0 130.065155 12917.0 142.028809 2964.0 143.036667 52589.0 144.043365 4546.0 146.023056 2873.0 150.010559 84384.0 150.171799 2963.0 154.039795 19584.0 160.039612 3616.0 162.010437 380778.0 170.0345 23399.0 174.992096 5322.0 178.005249 56462.0 180.020966 98813.0 203.036392 6376.0 206.000244 1362220.0 224.010681 274833.0 247.025833 22530.0 259.087006 4328.0 266.035217 12527.0 267.043427 4858.0 279.031006 3541.0 280.039246 64501.0 281.04718 78721.0 293.0466 56328.0 294.054993 517701.0 308.069611 5951.0 309.0784 681478.0 310.061005 10632.0 327.088959 1413655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117163 PEPMASS=325.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-3-yl)-N-(4-ethylphenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1 INCHI=InChI=1S/C18H15ClN2O2/c1-2-11-3-6-14(7-4-11)21-18(22)15-10-12-9-13(19)5-8-16(12)23-17(15)20/h3-10,20H,2H2,1H3,(H,21,22) INCHIAUX=FNDAXEUHSSQFBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117163 SCANS=14729 50.17757 2808.0 61.548908 2804.0 65.998268 239132.0 70.229919 2977.0 70.388062 2872.0 73.418083 3369.0 81.211609 2990.0 88.414093 3487.0 92.995628 3473.0 95.877739 3153.0 114.035622 3802.0 116.042572 3334.0 120.081978 135713.0 126.99575 3741.0 136.255051 4289.0 140.014465 32516.0 142.030045 17693.0 150.995682 220536.0 158.022797 2965.0 164.07254 4399.0 175.991119 903737.0 177.8423 4569.0 178.006714 5177858.0 183.011658 12122.0 192.207916 3374.0 203.985962 1994934.0 204.993668 470899.0 221.996979 17957.0 247.9758 168551.0 258.070587 13345.0 264.010406 4072.0 264.045532 6377.0 281.085663 103355.0 298.065308 28443.0 304.983002 20779.0 306.056641 77107.0 307.064819 48049.0 325.075226 1790939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117164 PEPMASS=349.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-3-yl)-N-(4-ethylphenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1 INCHI=InChI=1S/C18H15ClN2O2/c1-2-11-3-6-14(7-4-11)21-18(22)15-10-12-9-13(19)5-8-16(12)23-17(15)20/h3-10,20H,2H2,1H3,(H,21,22) INCHIAUX=FNDAXEUHSSQFBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117164 SCANS=14730 50.98703 2264.0 52.15852 2257.0 57.306271 2241.0 75.991699 2689.0 84.08152 2334.0 104.315697 2408.0 136.249084 2397.0 203.763962 2269.0 304.804138 2175.0 349.071014 179294.0 349.234131 3145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117165 PEPMASS=359.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinecarboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C20H26N2O4/c1-14-5-6-16-15(12-18(23)25-17(16)11-14)13-21-7-9-22(10-8-21)19(24)26-20(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3 INCHIAUX=HGCSWGCNGLSJDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117165 SCANS=14731 53.451611 2468.0 54.417431 2313.0 56.04995 40968.0 57.057751 6012.0 57.070309 243433.0 58.065479 10913.0 68.049843 2669.0 70.065437 37534.0 77.802971 2429.0 83.060463 24879.0 84.068413 104633.0 85.076187 219971.0 86.084084 34429.0 87.091789 12758.0 91.054092 5752.0 97.07579 12702.0 99.091507 31898.0 114.603394 2620.0 115.054291 10808.0 117.069717 20332.0 119.085457 6078.0 128.062027 3115.0 129.069321 5393.0 131.08493 8335.0 133.06488 3520.0 145.064606 219321.0 147.067261 3993.0 147.080048 46219.0 159.080627 25396.0 160.051987 12634.0 161.059525 126512.0 173.059097 28274.0 174.091492 9894.0 175.075134 81382.0 186.09082 15580.0 187.075043 12078.0 188.106384 13835.0 210.784592 5810.0 214.085678 15813.0 215.153076 2905.0 216.101944 66704.0 216.123825 6533.0 230.117386 13847.0 231.148026 5678.0 241.131836 4898.0 259.143616 890246.0 359.219604 4319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117166 PEPMASS=381.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinecarboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C20H26N2O4/c1-14-5-6-16-15(12-18(23)25-17(16)11-14)13-21-7-9-22(10-8-21)19(24)26-20(2,3)4/h5-6,11-12H,7-10,13H2,1-4H3 INCHIAUX=HGCSWGCNGLSJDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117166 SCANS=14732 50.137138 2529.0 51.58437 2209.0 66.731712 2343.0 69.77507 2295.0 73.937828 2216.0 92.356033 2508.0 104.265106 3088.0 149.225876 2484.0 214.390961 2670.0 281.125488 692688.0 299.135925 27005.0 322.152161 70210.0 325.114777 15640.0 381.177673 249696.0 384.656982 2546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117167 PEPMASS=357.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(F)cc23)cc1OC INCHI=InChI=1S/C20H21FN2O3/c1-12-15(16-11-14(21)5-6-17(16)23-12)8-9-22-20(24)13-4-7-18(25-2)19(10-13)26-3/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24) INCHIAUX=GIZBOLCXMLLJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117167 SCANS=14733 50.01569 23568.0 51.023529 8411.0 53.039131 18273.0 55.018429 19271.0 55.05471 5388.0 55.84734 4328.0 65.038986 104145.0 66.042831 9544.0 66.046829 257787.0 66.751663 4224.0 67.018021 6331.0 67.054649 28708.0 68.026108 15047.0 68.997513 115383.0 69.033913 87482.0 75.04438 26144.0 75.833076 4129.0 77.038887 81351.0 78.046753 17886.0 79.017937 49306.0 79.05455 974053.0 80.025963 6938.0 81.033836 79426.0 81.070183 208890.0 82.041588 67559.0 83.049103 34993.0 85.028816 27419.0 91.054237 62459.0 92.025711 56343.0 93.033699 16057.0 94.041451 604388.0 95.012917 24488.0 95.049278 159073.0 97.028542 30129.0 98.036339 137402.0 99.044083 9689.0 104.297852 3766.0 105.033478 101903.0 105.044601 40176.0 107.012703 36081.0 107.049026 85966.0 108.057137 5614.0 109.028503 259126.0 109.064819 558469.0 109.354767 5115.0 110.036331 21378.0 111.007698 145003.0 111.04406 8443.0 113.023643 5703.0 113.059738 19908.0 121.02845 110999.0 122.036186 754586.0 124.051514 9182.0 125.02314 6086.0 125.05983 8125.0 126.031113 378502.0 129.069946 27890.0 131.343063 4725.0 135.044083 34971.0 135.060486 7896.0 136.228897 6823.0 137.023453 42626.0 137.059738 49191.0 138.031097 5103.0 139.075333 27133.0 140.047302 14548.0 141.054626 116097.0 147.05954 4987.0 148.055817 34424.0 149.076218 16074.0 150.031891 4268.0 153.054382 15947.0 154.025955 84505.0 155.070251 681901.0 156.080734 26682.0 159.060425 6317.0 161.063583 378250.0 165.054581 17288142.0 166.058914 5507.0 167.059616 5218.0 167.897156 4197.0 175.078812 28802.0 176.086929 2083345.0 182.081375 8293.0 208.096588 20766.0 209.186996 6897.0 209.2061 5253.0 219.092178 6615.0 340.131195 6529.0 357.16037 444259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117168 PEPMASS=355.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(F)cc23)cc1OC INCHI=InChI=1S/C20H21FN2O3/c1-12-15(16-11-14(21)5-6-17(16)23-12)8-9-22-20(24)13-4-7-18(25-2)19(10-13)26-3/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24) INCHIAUX=GIZBOLCXMLLJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117168 SCANS=14734 50.412392 2480.0 53.316601 2406.0 62.516312 2466.0 67.018517 4868.0 67.722313 2402.0 86.43203 2441.0 112.987862 3060.0 118.673767 2846.0 120.045517 10139.0 123.008751 34981.0 123.044708 2726.0 148.057098 43100.0 151.027313 17670.0 154.991821 5664.0 162.072449 14200.0 163.027802 56408.0 164.035233 53347.0 165.043228 15906.0 166.051361 3619.0 172.056824 3321.0 174.071945 20375.0 178.051071 111138.0 180.066772 469184.0 204.989059 6207.0 242.986755 3535.0 270.981171 6200.0 340.122589 36705.0 355.146729 2150719.0 368.186279 2783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117169 PEPMASS=379.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(F)cc23)cc1OC INCHI=InChI=1S/C20H21FN2O3/c1-12-15(16-11-14(21)5-6-17(16)23-12)8-9-22-20(24)13-4-7-18(25-2)19(10-13)26-3/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24) INCHIAUX=GIZBOLCXMLLJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117169 SCANS=14735 54.189129 2554.0 56.355598 2663.0 59.2812 2465.0 60.545059 3399.0 61.194962 2573.0 74.198463 2597.0 82.409439 2852.0 104.299133 2757.0 153.598648 2629.0 156.222 2993.0 176.086548 3285.0 185.426743 3271.0 241.476288 2763.0 245.763138 3084.0 364.120941 5805.0 379.14267 4560084.0 397.149963 4639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117170 PEPMASS=401.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(F)cc23)cc1OC INCHI=InChI=1S/C20H21FN2O3/c1-12-15(16-11-14(21)5-6-17(16)23-12)8-9-22-20(24)13-4-7-18(25-2)19(10-13)26-3/h4-7,10-11,23H,8-9H2,1-3H3,(H,22,24) INCHIAUX=GIZBOLCXMLLJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117170 SCANS=14736 52.096882 2167.0 58.26157 2259.0 163.026932 3531.0 164.034485 3260.0 178.050537 11855.0 180.066315 43145.0 209.081467 4820.0 228.114899 2633.0 256.986725 2610.0 355.146179 237762.0 400.987213 5115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117171 PEPMASS=426.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(methylethyl)-N-{[3-(3-methylphenyl)(1,2,4-oxadiazol-5-yl)]methyl}(3,4,5-tri methoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C23H27N3O5/c1-14(2)26(13-20-24-22(25-31-20)16-9-7-8-15(3)10-16)23(27)17-11-18(28-4)21(30-6)19(12-17)29-5/h7-12,14H,13H2,1-6H3 INCHIAUX=TVEOPNILOUOYOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117171 SCANS=14737 53.03915 54588.0 55.018349 3299.0 55.054852 3233.0 58.96088 5649.0 60.480808 2999.0 63.12365 2559.0 65.038963 18845.0 66.046669 4975.0 67.05452 5748.0 69.033653 4358.0 71.049492 4118.0 75.044342 6307.0 78.046722 6153.0 79.054527 135247.0 81.033791 96202.0 81.070107 61016.0 82.041389 2823.0 83.049187 3079.0 84.621246 2975.0 85.0289 4334.0 91.054413 6460.0 92.025887 4267.0 93.033363 6695.0 93.098312 2736.0 94.041679 22543.0 95.049294 30429.0 96.057098 62158.0 105.033623 2973.0 106.041023 3974.0 107.012642 2863.0 107.049171 11409.0 108.057022 22836.0 109.028267 16255.0 109.064774 98791.0 111.080429 31426.0 113.023018 14990.0 113.059738 26986.0 121.028343 17840.0 122.036087 85121.0 123.044296 5899.0 124.041687 4846.0 124.05188 133518.0 128.046417 31287.0 135.044464 3506.0 137.023376 37522.0 139.075394 219035.0 141.0186 36147.0 143.069916 10825.0 151.038986 42733.0 152.046707 321211.0 155.033371 2887.0 156.04155 54760.0 184.036514 25576.0 185.080536 17968.0 195.06517 2211350.0 196.068985 4794.0 380.766754 2893.0 435.383392 2954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117172 PEPMASS=448.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(methylethyl)-N-{[3-(3-methylphenyl)(1,2,4-oxadiazol-5-yl)]methyl}(3,4,5-tri methoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C23H27N3O5/c1-14(2)26(13-20-24-22(25-31-20)16-9-7-8-15(3)10-16)23(27)17-11-18(28-4)21(30-6)19(12-17)29-5/h7-12,14H,13H2,1-6H3 INCHIAUX=TVEOPNILOUOYOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117172 SCANS=14738 79.054268 12784.0 81.069656 2645.0 96.056824 4969.0 99.819031 2789.0 103.672981 2742.0 107.453697 2780.0 109.064453 10415.0 113.059738 2773.0 122.036186 3744.0 124.051559 16653.0 127.46434 2585.0 128.046295 5637.0 139.0755 23460.0 141.017746 5135.0 152.046677 27270.0 156.041458 11949.0 163.595413 2636.0 166.061661 3120.0 181.048492 2609.0 181.085617 11264.0 195.065201 504547.0 238.083313 3365.0 284.127625 30323.0 294.132996 22571.0 298.632782 3002.0 316.115173 571405.0 334.126556 5146.0 357.141205 40116.0 448.183899 1151911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117173 PEPMASS=129.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Methyl-2-oxovaleric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(=O)C(=O)O INCHI=InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9) INCHIAUX=BKAJNAXTPSGJCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117173 SCANS=14739 50.974072 270725.0 66.779312 292975.0 73.387283 286276.0 75.877937 242340.0 92.430603 346055.0 104.345268 356636.0 123.054848 291138.0 129.055527 2671436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117174 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-11-6-3-5-10(15(11)18)14-8-12(17)9-4-1-2-7-13(9)19-14/h1-8,16,18H INCHIAUX=NAIMYXZJCNXCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117174 SCANS=14740 50.015671 4758.0 51.023499 4296.0 53.03907 32014.0 55.018459 14620.0 55.93494 4409.0 56.05035 3347.0 59.8377 2901.0 65.035004 4952.0 65.03894 154028.0 66.736763 3777.0 68.997421 7857.0 77.038887 18052.0 79.054413 22562.0 81.033653 5053.0 82.391571 3730.0 89.038658 73920.0 92.369583 3607.0 93.033623 103078.0 95.049156 124604.0 95.797951 3774.0 105.033257 38962.0 105.044884 5761.0 107.049072 453045.0 111.044167 40535.0 115.053268 4093.0 117.033524 91880.0 121.028351 4417329.0 128.06221 7231.0 129.069031 6714.0 133.028442 19967.0 134.036407 26134.0 135.043945 327766.0 137.023438 53910.0 139.039459 27493.0 141.069702 15083.0 143.085419 7718.0 145.026459 4997.0 145.039459 145989.0 152.061707 46006.0 153.069946 131094.0 155.085617 15818.0 157.06485 4707.0 161.023422 64883.0 165.069733 193574.0 168.05661 6437.0 169.065277 5578.0 171.080292 18703.0 179.034622 12291.0 181.064728 180188.0 185.059357 7503.0 193.064621 5114.0 197.059555 6739.0 199.07579 38557.0 209.059525 21107.0 210.065598 3622.0 213.053528 14821.0 213.920517 4412.0 227.06955 19356.0 237.054321 64128.0 243.878021 3673.0 254.055862 12718.0 255.064804 8206588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117175 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-11-6-3-5-10(15(11)18)14-8-12(17)9-4-1-2-7-13(9)19-14/h1-8,16,18H INCHIAUX=NAIMYXZJCNXCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117175 SCANS=14741 65.002983 825286.0 66.751968 52534.0 72.116463 42208.0 72.975662 40361.0 77.039513 671102.0 89.039658 1083076.0 91.018921 87433.0 93.034554 1997473.0 93.0411 90669.0 95.050262 2811395.0 101.039917 61658.0 105.03463 2097340.0 117.034668 3932491.0 121.029388 122726.0 123.045143 439840.0 131.013611 93441.0 132.021469 109952.0 133.029556 135052576.0 141.070175 73195.0 145.029785 296206.0 149.024231 52871.0 152.065033 60421.0 153.070618 542234.0 157.029053 69126.0 160.016556 204819.0 161.0242 62113.0 165.07106 230617.0 167.050659 373231.0 169.065781 2604678.0 177.019577 63837.0 179.050949 65366.0 180.057587 540548.0 181.065857 2760349.0 182.037521 210508.0 183.045425 1117853.0 195.045334 332851.0 196.053619 345754.0 197.060776 4609994.0 198.031036 62049.0 207.045639 225097.0 208.053238 991064.0 208.356628 83315.0 208.379517 161327.0 209.060898 5722534.0 210.031586 537062.0 211.040131 606041.0 224.047394 680270.0 225.055695 6469080.0 235.040054 4791942.0 252.042847 317978.0 253.050766 151269808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117176 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-11-6-3-5-10(15(11)18)14-8-12(17)9-4-1-2-7-13(9)19-14/h1-8,16,18H INCHIAUX=NAIMYXZJCNXCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117176 SCANS=14742 80.084343 2005.0 84.959709 11472.0 118.63913 2054.0 149.488693 2206.0 173.247833 2029.0 277.04657 172445.0 277.140289 12533.0 277.174591 3034.0 295.054565 5099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117177 PEPMASS=280.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-chromen-3-yl-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)cc(N=C(O)C2=Cc3ccccc3OC2)c1 INCHI=InChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)19-18(20)15-10-14-5-3-4-6-17(14)21-11-15/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=VBEHKFGPIGCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117177 SCANS=14743 63.695721 3913.0 65.039238 4797.0 69.302277 2976.0 73.961433 3749.0 77.039162 3322.0 79.049751 5428.0 79.054604 98511.0 86.992447 3249.0 87.953163 3669.0 89.038696 21033.0 91.054398 25714.0 92.389923 4009.0 93.070061 7511.0 95.049461 6738.0 102.046219 3752.0 103.054253 270865.0 105.033493 5425.0 105.069931 252181.0 106.065163 36084.0 107.049187 323765.0 107.072853 36218.0 115.054314 2482668.0 117.057037 5657.0 117.069611 4066.0 120.071503 6565.0 120.080849 162282.0 121.028976 3795.0 121.088661 307103.0 122.096474 137887.0 123.080513 43147.0 128.062195 19279.0 129.069794 37214.0 131.049225 1325647.0 132.080963 43695.0 133.053207 6645.0 133.064972 173409.0 133.075897 23064.0 134.096436 277287.0 141.070526 4303.0 143.072769 26585.0 143.085449 14412.0 144.080566 17877.0 145.087906 3746.0 146.060272 5823.0 146.096451 15689.0 147.043701 17435.0 148.075714 182168.0 153.017868 16624.0 156.080582 83890.0 158.081039 6317.0 158.096481 293495.0 159.044128 4249579.0 160.07576 187237.0 160.110489 3574.0 168.080475 16737.0 171.067856 47449.0 174.091385 1024248.0 177.041504 4186.0 177.054672 147813.0 186.091339 1407709.0 187.098587 13528.0 200.070236 13631.0 204.080292 4322.0 209.076355 4583.0 209.096497 110889.0 218.095154 4216.0 219.102951 21775.0 223.098312 22848.0 226.122559 242793.0 227.118622 5478.0 232.075821 13388.0 234.126389 21233.0 236.106537 16940.0 237.1138 71742.0 238.122025 22575.0 246.093399 6596.0 247.099106 64979.0 248.106552 6611.0 252.137985 43261.0 261.114319 20553.0 262.122559 139019.0 272.161224 4087.0 280.132996 2185242.0 303.202728 22138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117178 PEPMASS=278.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-chromen-3-yl-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)cc(N=C(O)C2=Cc3ccccc3OC2)c1 INCHI=InChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)19-18(20)15-10-14-5-3-4-6-17(14)21-11-15/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=VBEHKFGPIGCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117178 SCANS=14744 53.523201 2077.0 66.763893 3938.0 87.983063 2033.0 93.034157 3365.0 103.055267 2984.0 117.03492 16738.0 120.081993 28821.0 130.042328 39111.0 131.050232 1032838.0 143.490509 3030.0 145.02948 4159.0 146.648865 2199.0 147.045135 5733.0 172.076828 3858.0 185.454559 3452.0 206.162949 2618.0 260.108765 2944.0 261.988281 2668.0 278.118561 372047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117179 PEPMASS=314.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-chromen-3-yl-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)cc(N=C(O)C2=Cc3ccccc3OC2)c1 INCHI=InChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)19-18(20)15-10-14-5-3-4-6-17(14)21-11-15/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=VBEHKFGPIGCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117179 SCANS=14745 50.482639 2288.0 59.904049 2680.0 70.853333 2322.0 73.975037 2577.0 82.42366 2551.0 90.576607 2442.0 92.406357 2968.0 104.319489 2147.0 131.05011 8038.0 213.553314 2653.0 259.619904 2447.0 278.117096 2883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117180 PEPMASS=302.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-chromen-3-yl-N-(3,5-dimethylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)cc(N=C(O)C2=Cc3ccccc3OC2)c1 INCHI=InChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)19-18(20)15-10-14-5-3-4-6-17(14)21-11-15/h3-10H,11H2,1-2H3,(H,19,20) INCHIAUX=VBEHKFGPIGCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117180 SCANS=14746 50.117611 2265.0 50.747639 2038.0 55.166698 1817.0 55.54174 1909.0 59.168171 1944.0 71.442627 1991.0 75.329277 2251.0 85.208893 2488.0 97.131607 2443.0 97.618591 2007.0 101.435493 2689.0 104.300018 2317.0 126.704453 2119.0 145.028351 2953.0 156.284271 2121.0 174.406235 2167.0 175.038574 5002.0 207.761292 15223.0 302.115326 78062.0 302.174652 7675.0 303.206024 4142.0 306.445923 2388.0 320.533813 2434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117181 PEPMASS=285.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3 INCHIAUX=XHEYZPULKRBNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117181 SCANS=14747 50.477859 2973.0 63.359951 2818.0 68.288643 2712.0 75.439987 3155.0 81.214157 2761.0 89.039452 10452.0 91.018669 24320.0 95.050133 5869.0 117.696831 2727.0 120.961632 3745.0 123.045326 28905.0 133.029449 162505.0 135.009109 24934.0 148.95697 10911.0 149.016403 18199.0 150.995575 165839.0 151.054871 6088.0 153.019226 6259.0 165.449844 2729.0 179.050232 23304.0 195.044327 3545.0 197.060532 28830.0 199.031769 87094.0 201.011597 3026.0 205.043427 4447.0 205.065567 14437.0 207.045013 24421.0 211.039612 6485.0 213.047943 4908.0 215.02739 6069.0 216.989319 4365.0 217.041656 9782.0 229.043182 3493.0 240.034409 9931.0 241.042465 408283.0 242.013458 78996.0 243.021606 636415.0 244.981766 4046.0 249.054916 10978.0 257.037079 49886.0 264.993286 2926.0 283.016907 3187.0 285.032227 2852575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117182 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3 INCHIAUX=XHEYZPULKRBNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117182 SCANS=14748 55.01844 5726.0 62.883831 3142.0 63.0336 2903.0 68.997459 153420.0 84.959778 5624.0 85.154556 2762.0 91.054352 72394.0 92.373787 3668.0 94.041351 157587.0 94.048157 5272.0 97.252327 3048.0 102.046402 27644.0 103.054131 4351.0 104.278999 4720.0 107.049088 38456.0 115.054291 16296.0 119.049049 223380.0 123.043991 36366.0 125.015083 123394.0 128.06163 6251.0 130.041092 27051.0 131.048782 48162.0 136.202362 3242.0 137.01503 345199.0 138.994507 38586.0 147.043884 123237.0 149.015137 119302.0 152.061859 22380.0 153.069931 15347.0 154.077408 7162.0 155.085312 3888.0 163.009048 3456.0 163.030899 13564.0 165.009674 31382.0 165.069534 50012.0 166.018509 5031.0 166.077499 6431.0 167.085526 105767.0 168.092957 15155.0 175.030975 12460.0 176.061081 5039.0 177.069519 43828.0 178.041214 3127.0 178.077423 77798.0 179.085129 55320.0 180.092926 16153.0 181.06456 129228.0 182.073593 4280.0 189.046478 25461.0 189.069733 5846.0 190.077255 6387.0 191.0625 17775.0 191.08461 7188.0 194.072464 5504.0 195.0802 226711.0 196.087997 301714.0 197.059982 3438.0 205.064789 16223.0 206.072784 39433.0 207.080353 125882.0 208.08783 172415.0 209.059601 3995.0 213.04628 40479.0 216.031845 5162.0 217.041977 5054.0 222.316727 3111.0 223.074875 302880.0 224.082855 1618085.0 228.033066 50712.0 231.056732 495517.0 241.04071 20617.0 244.027985 251849.0 251.069733 143538.0 252.077698 19542.0 259.050964 50741.0 287.046387 3827419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117183 PEPMASS=571.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3 INCHIAUX=XHEYZPULKRBNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117183 SCANS=14749 51.222542 2661.0 66.905762 2631.0 68.982361 2306.0 81.040649 2801.0 92.3955 3186.0 92.40213 2420.0 113.741287 2903.0 117.354607 2328.0 133.029312 6623.0 150.995514 4839.0 154.972855 2575.0 164.078781 2892.0 196.232437 2728.0 203.363327 2763.0 241.041855 26091.0 242.014145 3082.0 243.022079 45007.0 243.164093 3137.0 262.68158 2878.0 285.032318 370702.0 342.603638 2636.0 466.346405 2672.0 559.748291 3410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117184 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3 INCHIAUX=XHEYZPULKRBNFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117184 SCANS=14750 53.77951 2044.0 65.541573 2110.0 73.951736 2736.0 82.396713 2991.0 82.425323 2289.0 92.376457 2790.0 136.211212 2782.0 151.343567 2475.0 154.724289 2629.0 237.052032 2039.0 256.097412 2311.0 277.17392 2182.0 309.028351 200317.0 309.077301 28365.0 309.126587 3533.0 309.199097 3874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117185 PEPMASS=422.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[4-(phenylmethoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(OCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H27NO5/c1-28-23-15-19(16-24(29-2)25(23)30-3)22(27)13-14-26-20-9-11-21(12-10-20)31-17-18-7-5-4-6-8-18/h4-12,15-16,26H,13-14,17H2,1-3H3 INCHIAUX=PESMRYIGNUOATF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117185 SCANS=14751 55.018349 3700.0 56.04998 5211.0 63.023701 3580.0 65.03894 61099.0 66.04689 6105.0 66.269783 3113.0 67.042099 48857.0 68.049957 7710.0 72.322319 3881.0 79.054466 15430.0 80.049606 6184.0 88.132751 3558.0 91.054337 3716867.0 92.049469 6221.0 93.057373 55799.0 96.044144 7118.0 103.054573 5326.0 105.069839 333925.0 106.065033 22195.0 108.044327 6878.0 115.05381 7746.0 117.069847 14307.0 120.044327 127073.0 121.052338 468927.0 128.061981 3980.0 129.06958 36844.0 134.060135 7557.0 141.070038 22069.0 143.085876 14233.0 152.061951 6778.0 153.069489 48102.0 154.062607 40521.0 154.077362 13857.0 155.085342 322869.0 156.08078 3538.0 157.987686 3899.0 165.069733 50220.0 167.085266 65488.0 169.08757 46706.0 170.096786 13519.0 177.069885 4609.0 181.064911 19428.0 183.080139 131977.0 184.111908 102398.0 194.096024 16210.0 195.064438 46036.0 196.067749 28449.0 197.082947 12199.0 210.557663 5447.0 211.095688 36236.0 211.306198 3429.0 212.106766 4037566.0 222.164322 3442.0 226.396591 3348.0 240.085693 4627.0 309.216766 3339.0 330.13092 32009.0 331.135834 103775.0 422.194855 13110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117186 PEPMASS=444.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[4-(phenylmethoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(OCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H27NO5/c1-28-23-15-19(16-24(29-2)25(23)30-3)22(27)13-14-26-20-9-11-21(12-10-20)31-17-18-7-5-4-6-8-18/h4-12,15-16,26H,13-14,17H2,1-3H3 INCHIAUX=PESMRYIGNUOATF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117186 SCANS=14752 58.786518 2693.0 61.03603 2750.0 62.31229 2741.0 62.907459 2609.0 76.749359 2912.0 101.071411 2987.0 144.04184 46662.0 209.528534 3235.0 233.077576 22073.0 234.088547 40483.0 245.079819 3129.0 275.882416 2719.0 353.122772 1538515.0 444.177399 839393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117187 PEPMASS=292.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-methoxy-2-(trichloromethyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(C(Cl)(Cl)Cl)oc2c1 INCHI=InChI=1S/C11H7Cl3O3/c1-16-6-2-3-7-8(15)5-10(11(12,13)14)17-9(7)4-6/h2-5H,1H3 INCHIAUX=LPLSLEOFBMPIFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117187 SCANS=14753 51.35508 33455.0 63.625511 44080.0 68.99749 253622.0 82.396004 41258.0 92.378433 43258.0 95.049179 171298.0 106.944893 378633.0 124.051788 271169.0 126.661392 48956.0 135.044708 69425.0 142.018982 39274.0 148.051849 186540.0 150.379959 41317.0 150.994507 3527242.0 151.038879 15266193.0 152.001755 327297.0 155.025223 68160.0 163.039642 47341.0 165.010864 67572.0 166.017624 200379.0 167.026581 327252.0 168.040878 177237.0 174.970703 71746.0 179.025787 71428.0 179.997543 191249.0 182.013123 192195.0 182.98407 98256.0 185.963455 579791.0 186.971008 1093373.0 188.986969 239015.0 194.01384 97219.0 195.020584 5187318.0 198.972397 142664.0 200.987518 164652.0 201.994736 390033.0 211.015869 233183.0 213.958176 2179899.0 214.965775 2608468.0 222.007889 339373.0 223.015594 796174.0 226.002518 50786.0 226.965363 45302.0 228.981522 10668824.0 242.960663 7437144.0 257.984161 108416056.0 264.95871 232520.0 292.952911 72203008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117188 PEPMASS=490.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethoxy-4-[(4-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazi nyl)methyl]chromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5OC)oc4C)CC3)c2c1 INCHI=InChI=1S/C28H31N3O5/c1-4-34-21-9-10-26-23(16-21)20(15-27(32)36-26)17-30-11-13-31(14-12-30)18-24-19(2)35-28(29-24)22-7-5-6-8-25(22)33-3/h5-10,15-16H,4,11-14,17-18H2,1-3H3 INCHIAUX=BKQWEYFPSIGUMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117188 SCANS=14754 54.01545 4470.0 55.018341 4551.0 56.05003 7594.0 59.049751 4349.0 65.038986 23724.0 69.03389 132273.0 72.83963 4466.0 73.948868 5569.0 77.039131 7948.0 79.054497 225773.0 80.049507 7366.0 81.033562 5475.0 82.065437 9470.0 83.060822 16231.0 84.068489 11791.0 85.07605 18578.0 89.340042 4166.0 91.041946 8389.0 91.048332 9786.0 91.054329 166855.0 92.049812 38143.0 95.049156 19637.0 96.044357 21454.0 97.076279 8945.0 100.389816 5392.0 101.688713 4837.0 103.054382 56173.0 105.033669 5631.0 105.069946 511563.0 106.065086 360945.0 107.049133 4703243.0 115.054031 47551.0 117.057426 72045.0 117.069603 27203.0 118.064911 48652.0 119.036087 46288.0 119.048927 31598.0 119.086014 20048.0 120.044571 27920.0 121.028587 36792.0 122.060043 9488.0 128.061874 20644.0 129.069656 76126.0 130.065231 32846.0 131.049194 425761.0 131.072662 28736.0 132.044495 74338.0 132.057022 333202.0 132.080688 95143.0 133.052414 103368.0 133.064835 251373.0 133.659195 7636.0 134.060013 8783285.0 134.462845 10037.0 135.044373 62894.0 144.056213 7311.0 145.053009 8658.0 145.064545 180186.0 146.059952 11105.0 147.080521 59185.0 148.075134 8427.0 152.070206 8164.0 156.08075 10471.0 157.065094 32559.0 158.059845 87707.0 159.068039 138651.0 160.075607 1274859.0 172.075363 130056.0 173.059265 31404.0 174.053696 6208.0 174.091187 29726.0 175.072815 12581.0 175.089066 8073.0 184.074326 10521.0 185.083603 9824.0 187.0625 67638.0 194.118439 7830.0 201.077972 7070.0 201.345352 29532.0 202.086166 17919054.0 202.830643 24958.0 204.101669 11467.0 243.113586 55251.0 287.138031 11796.0 289.156006 47606.0 301.154755 8510.0 490.23291 2528732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117189 PEPMASS=512.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethoxy-4-[(4-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazi nyl)methyl]chromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5OC)oc4C)CC3)c2c1 INCHI=InChI=1S/C28H31N3O5/c1-4-34-21-9-10-26-23(16-21)20(15-27(32)36-26)17-30-11-13-31(14-12-30)18-24-19(2)35-28(29-24)22-7-5-6-8-25(22)33-3/h5-10,15-16H,4,11-14,17-18H2,1-3H3 INCHIAUX=BKQWEYFPSIGUMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117189 SCANS=14755 50.630329 2604.0 57.79636 2447.0 65.743713 2521.0 118.64653 2675.0 136.202545 3394.0 157.968002 3245.0 164.700531 3246.0 206.547165 2950.0 212.291016 3971.0 257.457886 3038.0 295.240479 3368.0 308.136475 60858.0 351.556793 2929.0 512.215393 2847598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117190 PEPMASS=304.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoevodiamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 INCHIAUX=TXDUTHBFYKGSAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117190 SCANS=14756 51.023479 4728.0 53.03896 4050.0 53.276329 3151.0 65.039047 38466.0 66.745773 4594.0 67.054626 4770.0 73.954628 3805.0 77.034439 3712.0 77.039177 16466.0 78.046463 25082.0 79.054413 324270.0 89.038696 16296.0 91.05426 681944.0 92.049347 3655.0 95.049362 28075.0 104.049606 14130.0 105.033363 56651.0 106.042374 34267.0 106.064972 1135276.0 107.048981 34071.0 109.064461 73605.0 115.053802 3863.0 116.049301 586862.0 117.056793 4127.0 117.069298 24392.0 118.064934 233908.0 119.060059 22431.0 120.080589 51220.0 124.051613 47626.0 130.064774 27320.0 132.04393 64918.0 133.052567 4840.0 133.659637 4195.0 134.05983 8883318.0 136.212997 4602.0 143.072876 16641.0 144.080536 713556.0 146.059952 16193.0 150.054993 7562.0 154.064651 108150.0 156.068207 7746.0 157.075409 12750.0 161.070633 484450.0 169.075623 14768.0 171.09137 2469876.0 187.086105 19765.0 198.781158 3756.0 208.881744 5179.0 226.892899 7362.0 233.107101 6081.0 247.122635 4659.0 274.134552 4400.0 275.116272 6378.0 276.147491 5297.0 288.105072 19048.0 289.113159 6009.0 304.143433 1406427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117191 PEPMASS=302.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoevodiamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 INCHIAUX=TXDUTHBFYKGSAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117191 SCANS=14757 56.259701 2908.0 57.512539 2545.0 92.392029 3934.0 116.050331 53245.0 142.066025 351008.0 145.041016 11115.0 154.053452 18741.0 167.061325 15028.0 169.077072 3149332.0 215.310364 2792.0 291.324005 2874.0 302.129791 1493000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117192 PEPMASS=326.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoevodiamine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 INCHIAUX=TXDUTHBFYKGSAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117192 SCANS=14758 54.77158 2295.0 57.397362 2380.0 60.08102 2139.0 65.871719 2023.0 88.631409 2136.0 101.215279 2568.0 104.295029 2291.0 125.84201 2348.0 220.66066 2518.0 326.125427 497939.0 344.13623 35068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117193 PEPMASS=338.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoevodiamine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3 INCHIAUX=TXDUTHBFYKGSAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117193 SCANS=14759 73.965347 2205.0 75.890747 2155.0 83.641388 2244.0 88.44693 2182.0 92.393448 3066.0 104.304604 2518.0 169.076462 17920.0 206.314758 2147.0 270.047424 3294.0 302.128937 10554.0 303.592041 2249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117194 PEPMASS=189.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-aminopropanoylamino)pentanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(N=C(O)C(C)N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=AIPOPRCRQHBMLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117194 SCANS=14760 72.081146 13839229.0 82.445061 10138.0 91.626289 10119.0 92.376694 10247.0 116.518791 10875.0 118.086212 10249429.0 120.964699 11738.0 136.206421 12300.0 143.117844 1629852.0 171.112549 120720.0 189.12323 996582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117195 PEPMASS=187.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-aminopropanoylamino)pentanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(N=C(O)C(C)N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=AIPOPRCRQHBMLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117195 SCANS=14761 55.018501 3703.0 65.803833 2667.0 68.050163 5965.0 70.029488 66295.0 74.322327 2550.0 81.954819 2489.0 82.008263 2405.0 82.422089 2476.0 87.056229 287283.0 92.954117 2650.0 94.073776 2816.0 97.040703 3129.0 99.045097 3107.0 100.076897 37530.0 116.071808 974288.0 126.092552 240780.0 126.101273 4795.0 126.103249 6259.0 127.087708 40519.0 130.526367 2948.0 139.087265 6319.0 141.103043 25417.0 142.897568 3713.0 143.119064 1141294.0 157.45517 2667.0 169.09787 12364.0 187.108917 2632051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117196 PEPMASS=211.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-aminopropanoylamino)pentanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(N=C(O)C(C)N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=AIPOPRCRQHBMLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117196 SCANS=14762 58.080318 1994.0 63.73983 2392.0 66.746178 2614.0 82.401802 2510.0 84.959969 11908.0 85.985771 1962.0 95.030884 1923.0 98.563538 2266.0 104.288307 2629.0 112.036957 8777.0 112.906982 2090.0 117.256897 1941.0 157.979462 2410.0 187.938263 2015.0 210.951736 2032.0 211.10495 61316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117197 PEPMASS=375.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-aminopropanoylamino)pentanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(N=C(O)C(C)N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-3-4-6(8(12)13)10-7(11)5(2)9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=AIPOPRCRQHBMLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117197 SCANS=14763 82.420952 2568.0 116.07148 3989.0 116.360001 2605.0 118.855553 2517.0 124.740334 2272.0 143.118896 12715.0 151.379196 2121.0 153.719635 2420.0 184.52626 2542.0 187.108932 49773.0 210.715912 3695.0 248.518219 2386.0 249.22403 2704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117198 PEPMASS=402.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(5-chloro-3-methylpyrazolyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H20ClN3O4/c1-12-9-18(21)24(23-12)15-7-5-14(6-8-15)22-20(25)13-10-16(26-2)19(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,22,25) INCHIAUX=XEMKXRIEXQJZFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117198 SCANS=14764 53.039051 58744.0 55.01825 5083.0 55.05463 5016.0 56.0499 4978.0 58.508148 3156.0 65.038963 43140.0 66.046623 13527.0 66.737534 3583.0 67.018173 4749.0 67.054489 16824.0 68.026016 3630.0 68.067673 3099.0 68.99765 3114.0 69.033768 14349.0 70.753677 3359.0 71.049232 4339.0 75.044197 7634.0 78.046417 5692.0 78.280533 3384.0 79.054466 188278.0 81.033684 102579.0 81.070068 89564.0 81.692322 3018.0 82.041367 5514.0 83.049149 7055.0 85.028328 7226.0 91.054268 12950.0 92.025787 5148.0 93.033371 22608.0 94.041527 27524.0 95.04921 35703.0 96.056992 68199.0 97.028282 4180.0 97.064697 4258.0 105.033089 3748.0 105.045174 4515.0 106.040771 4097.0 107.012383 3301.0 107.048813 20115.0 108.056648 30496.0 109.028267 17822.0 109.064636 145047.0 110.036018 4960.0 111.044037 7532.0 111.080177 37257.0 113.023216 25066.0 113.059769 25913.0 121.028183 27291.0 122.036003 116347.0 123.0438 12428.0 124.051781 193344.0 125.022827 5005.0 125.059753 14098.0 127.037827 4475.0 128.04657 47161.0 134.035599 2900.0 135.044006 47713.0 137.022888 49584.0 138.031067 4011.0 138.067291 32105.0 139.039062 61984.0 139.075165 322096.0 141.017944 56790.0 142.025528 3513.0 143.06987 11607.0 145.075531 16752.0 151.039017 54916.0 152.046616 443329.0 153.055435 4158.0 154.062225 307423.0 156.041489 97503.0 157.062897 5834.0 163.038422 43165.0 165.019028 6552.0 166.02803 5469.0 167.06987 5187.0 169.085724 85380.0 171.064545 18671.0 171.079315 4062.0 172.086929 34197.0 179.034744 17840.0 180.043274 4276.0 181.049271 203123.0 184.036209 37060.0 185.080048 26474.0 194.01033 3816.0 195.064957 1829569.0 198.066238 6349.0 206.047684 70571.0 207.055359 78790.0 209.047943 3774.0 212.353622 3476.0 227.651016 3294.0 234.042542 76018.0 276.112701 7498.0 336.098114 4216.0 344.07724 4632.0 356.080902 5034.0 366.14566 5730.0 368.077393 6280.0 372.074158 15253.0 386.091217 16545.0 387.098419 13950.0 402.120636 2121556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117199 PEPMASS=400.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(5-chloro-3-methylpyrazolyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H20ClN3O4/c1-12-9-18(21)24(23-12)15-7-5-14(6-8-15)22-20(25)13-10-16(26-2)19(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,22,25) INCHIAUX=XEMKXRIEXQJZFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117199 SCANS=14765 57.50362 2423.0 61.880131 2619.0 65.002831 19127.0 65.014267 3037.0 65.039284 5410.0 67.01857 5438.0 77.243683 2464.0 79.0187 5585.0 81.034378 27969.0 82.408707 2464.0 87.308182 2453.0 93.034508 11318.0 95.013718 3419.0 107.013046 2477.0 109.029503 27445.0 111.99334 2217.0 120.009193 63181.0 120.993309 22469.0 135.032715 54209.0 136.004181 3240.0 137.024521 79343.0 151.039474 2860.0 153.019501 16261.0 155.035187 13239.0 157.040314 4762.0 163.999023 10766.0 178.053635 11492.0 182.03595 21341.0 206.049438 3202.0 208.465714 13104.0 250.039017 15470.0 254.049591 9689.0 275.032074 3041.0 282.043854 11140.0 291.065979 4515.0 294.06485 4558.0 298.038849 41185.0 315.041046 13892.0 319.058441 4253.0 326.03363 137460.0 339.036407 3247.0 340.049347 3592.0 342.063843 6339.0 352.050323 30534.0 354.029053 14531.0 355.036224 85453.0 356.083435 5911.0 369.049225 5826.0 370.059998 107618.0 384.075775 15366.0 385.08316 58210.0 400.106781 455346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117200 PEPMASS=424.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(5-chloro-3-methylpyrazolyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H20ClN3O4/c1-12-9-18(21)24(23-12)15-7-5-14(6-8-15)22-20(25)13-10-16(26-2)19(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,22,25) INCHIAUX=XEMKXRIEXQJZFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117200 SCANS=14766 64.907257 2594.0 72.254341 2218.0 77.665421 2244.0 80.69532 2313.0 128.036682 2253.0 157.948715 2627.0 212.806351 2417.0 229.439117 2496.0 287.64566 2263.0 342.070312 2962.0 424.102692 223992.0 442.11499 26439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117201 PEPMASS=446.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(5-chloro-3-methylpyrazolyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C20H20ClN3O4/c1-12-9-18(21)24(23-12)15-7-5-14(6-8-15)22-20(25)13-10-16(26-2)19(28-4)17(11-13)27-3/h5-11H,1-4H3,(H,22,25) INCHIAUX=XEMKXRIEXQJZFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117201 SCANS=14767 64.374634 2155.0 66.748894 2831.0 84.884079 2538.0 96.240082 2539.0 108.161469 2359.0 135.032898 2388.0 136.221741 2563.0 137.02417 3706.0 157.985657 3229.0 179.771988 2489.0 191.267319 2428.0 326.03302 4050.0 355.036987 3614.0 370.06073 16362.0 400.107666 40572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117202 PEPMASS=416.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-5-4-6-11(9-10)21(22,23)24)15-17(30-18(16)25)12-7-2-3-8-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=IOIYKTDJCWZSTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117202 SCANS=14768 56.6917 2973.0 65.998131 1795623.0 73.978996 3195.0 82.423439 2846.0 92.407066 3597.0 98.024712 1526989.0 104.320534 4023.0 117.034523 156391.0 161.02446 753548.0 193.123184 2982.0 194.420578 3145.0 208.520752 3529.0 258.557465 3017.0 285.306519 2768.0 384.049713 56478.0 416.076691 12118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117203 PEPMASS=418.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-5-4-6-11(9-10)21(22,23)24)15-17(30-18(16)25)12-7-2-3-8-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=IOIYKTDJCWZSTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117203 SCANS=14769 51.02335 4845.0 53.03912 33096.0 57.03381 3185.0 58.0289 20115.0 65.038887 36483.0 68.013428 421576.0 68.997238 22164.0 77.038719 3741.0 89.038406 5739.0 91.054062 35199.0 93.033531 28318.0 95.049133 95955.0 100.039192 472127.0 101.019257 14988.0 105.044571 4060.0 111.043503 15314.0 121.028221 641388.0 139.038651 14747.0 140.049225 5330.0 141.013977 14479.0 143.410904 3463.0 145.025848 33009.0 151.035095 133904.0 163.038651 574280.0 168.043854 7626.0 171.041107 18287.0 173.020294 180915.0 173.035934 6655.0 176.03009 6250.0 178.07663 4945.0 179.030045 270945.0 183.042191 11066.0 183.059967 132018.0 188.033127 3751.0 190.046631 5047.0 191.03334 22273.0 195.060272 16218.0 196.037018 5938.0 198.052078 5823.0 199.036011 26399.0 201.05072 45978.0 202.076889 4668.0 203.065918 41977.0 205.064926 6448.0 207.029404 24281.0 207.06015 109357.0 210.281784 3698.0 212.034637 30891.0 212.067719 22452.0 214.048996 23578.0 215.06662 34129.0 218.040604 7791.0 223.051056 39450.0 223.076431 41345.0 224.031845 24763.0 224.062302 3881.0 225.050781 7040.0 226.027435 5751.0 226.058075 17392.0 227.066147 439746.0 230.054443 4827.0 231.061142 70426.0 232.059174 7856.0 233.057129 6946.0 235.053848 33618.0 239.027466 4280.0 240.028458 143222.0 241.043411 3447.0 243.026154 30400.0 243.060822 137042.0 246.03569 6538.0 248.031464 6870.0 249.05397 60591.0 250.070206 7595.0 251.044708 25735.0 251.066818 79840.0 252.055832 7913.0 254.053238 25546.0 255.061295 25974.0 258.040802 12647.0 266.041504 7302.0 267.063202 4516.0 269.062439 4631.0 270.047119 24012.0 271.055481 122635.0 272.054382 135203.0 277.049561 6015.0 279.043915 49424.0 280.053131 8016.0 281.057892 4233.0 289.065948 6749.0 291.059509 4805.0 295.058167 4518.0 297.054932 134953.0 298.042969 153435.0 299.050598 2654444.0 302.036194 5070.0 317.061218 397104.0 319.056763 1330240.0 330.031311 6783.0 344.056488 5862.0 346.049652 5764.0 354.117096 3509.0 358.070343 5723.0 359.053101 5609.0 364.061584 84967.0 366.055145 35066.0 384.067139 36498.0 386.062408 1507450.0 396.082764 6322.0 416.091675 37570.0 418.088379 446398.0 427.084259 5164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117204 PEPMASS=440.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-5-4-6-11(9-10)21(22,23)24)15-17(30-18(16)25)12-7-2-3-8-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=IOIYKTDJCWZSTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117204 SCANS=14770 56.964951 4300.0 63.74102 2426.0 74.931137 13418.0 82.406563 3212.0 88.852867 2888.0 97.0588 2625.0 99.543968 2590.0 122.021103 129674.0 142.065903 2464.0 168.964264 25228.0 208.541412 11389.0 227.067139 4668.0 299.049957 29137.0 317.062469 2780.0 319.018768 3523.0 319.056183 23354.0 341.038177 46662.0 408.046326 4692.0 430.825256 2597.0 440.070526 1427476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117205 PEPMASS=833.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[3-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-5-4-6-11(9-10)21(22,23)24)15-17(30-18(16)25)12-7-2-3-8-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=IOIYKTDJCWZSTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117205 SCANS=14771 65.998131 2355859.0 72.62252 3949.0 96.793541 4491.0 98.024696 1607282.0 117.034538 236159.0 119.297897 4167.0 161.024399 1381004.0 208.632935 12126.0 220.070343 5155.0 362.025818 3892.0 384.049194 155083.0 416.074768 244022.0 422.326843 4206.0 590.542786 4154.0 757.828979 4582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117206 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Leucodin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10-,13-,14-/m0/s1 INCHIAUX=BJPSSVHNEGMBDQ-NUZBWSBOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117206 SCANS=14772 52.597809 2891.0 53.039021 7145.0 55.018242 5979.0 55.054649 23947.0 57.03392 7143.0 65.038971 14252.0 67.054573 54558.0 69.033813 377804.0 69.07016 55389.0 74.516373 2622.0 77.130096 2954.0 79.049629 4828.0 79.054451 86065.0 81.070099 53579.0 83.04924 79795.0 86.779671 3046.0 91.047989 5270.0 91.054207 100676.0 93.033447 25284.0 93.069862 125823.0 95.049217 47688.0 95.085579 67509.0 97.057854 6028.0 97.06469 132755.0 103.053864 20016.0 105.069748 207341.0 107.048729 18263.0 107.085342 288595.0 108.093872 2754.0 109.06469 47726.0 109.100906 16984.0 110.723534 3369.0 111.043747 6078.0 115.054039 20670.0 116.062462 3445.0 117.06971 132953.0 119.048958 6302.0 119.085312 87021.0 121.064659 75989.0 121.101082 80743.0 123.043953 2999.0 123.080231 72356.0 125.059311 2917.0 128.061844 17325.0 129.069534 43519.0 130.077576 86289.0 131.048569 5347.0 131.085373 155390.0 133.064484 71271.0 133.10083 44755.0 135.08017 152000.0 135.116623 41939.0 136.087952 5704.0 137.060165 3517.0 137.09584 19322.0 141.069656 19805.0 142.077332 13600.0 143.085297 75465.0 144.05629 17819.0 144.092728 25320.0 145.06488 73749.0 145.100967 732489.0 146.072662 5761.0 147.080536 31056.0 147.11644 23368.0 149.059189 19841.0 149.095947 101990.0 149.132233 84764.0 153.069397 31800.0 154.077682 10569.0 155.08522 230184.0 156.092896 6565.0 157.064728 12424.0 157.100906 16801.0 158.072464 364212.0 158.108871 27010.0 159.065277 6119.0 159.080078 169945.0 159.116257 35840.0 160.088257 7011.0 161.095779 35785.0 163.074768 5889.0 163.111374 23881.0 163.147873 14520.0 168.093399 33642.0 171.080185 105576.0 171.096252 4116.0 171.115768 6857.0 172.088028 84554.0 173.095856 1185128.0 173.131531 112761.0 174.103973 38235.0 175.111404 3869.0 177.090424 3900.0 177.126923 17134.0 183.092224 4998.0 183.116501 54682.0 185.096603 3598.0 186.103638 51638.0 187.111328 6369.0 189.127304 5156.0 191.105911 5096.0 191.142715 96777.0 201.126968 146756.0 211.11145 6790.0 219.137558 85969.0 229.12149 32193.0 247.132309 2669576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117207 PEPMASS=245.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-methoxyphenyl)-1-(2-thienyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2cccs2)cc1 INCHI=InChI=1S/C14H12O2S/c1-16-12-7-4-11(5-8-12)6-9-13(15)14-3-2-10-17-14/h2-10H,1H3/b9-6+ INCHIAUX=VMWUXSVSQGMOLS-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117207 SCANS=14773 56.077179 2165.0 64.000542 2295.0 71.200378 2310.0 71.721329 2254.0 73.946083 2342.0 79.054642 22535.0 82.38942 3253.0 101.407654 2014.0 103.054314 17564.0 104.270943 2257.0 105.06971 17954.0 110.98983 341229.0 118.041267 32916.0 133.064667 333219.0 137.004837 3273.0 137.060898 2746.0 161.059555 484999.0 165.865326 2300.0 245.062729 463754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117208 PEPMASS=351.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-{[(3,4-dimethoxyphenyl)carbonylamino]methyl}piperidine-4-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CCN(CN=C(O)c2ccc(OC)c(OC)c2)CC1 INCHI=InChI=1S/C18H26N2O5/c1-4-25-18(22)13-7-9-20(10-8-13)12-19-17(21)14-5-6-15(23-2)16(11-14)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,21) INCHIAUX=ZSGFZAPEVRGUAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117208 SCANS=14774 53.03907 5892.0 59.04961 5896.0 66.750061 3344.0 67.054558 6611.0 69.070122 40632.0 70.065201 4829.0 71.049637 4374.0 79.054367 3673.0 80.728363 3332.0 81.033653 74926.0 84.080887 25032.0 92.388077 3686.0 92.536003 3336.0 94.065002 15647.0 96.080719 121986.0 97.08889 5605.0 98.09626 35343.0 99.043961 1418330.0 104.294899 4311.0 108.080482 6947.0 112.0756 47909.0 113.059349 17347.0 114.090752 12797.0 124.075333 56830.0 126.091057 105182.0 127.075104 703064.0 142.086075 2528796.0 158.116989 17272.0 165.054398 27907.0 170.117233 9161898.0 170.696259 5710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117209 PEPMASS=373.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-{[(3,4-dimethoxyphenyl)carbonylamino]methyl}piperidine-4-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CCN(CN=C(O)c2ccc(OC)c(OC)c2)CC1 INCHI=InChI=1S/C18H26N2O5/c1-4-25-18(22)13-7-9-20(10-8-13)12-19-17(21)14-5-6-15(23-2)16(11-14)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,21) INCHIAUX=ZSGFZAPEVRGUAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117209 SCANS=14775 53.039001 12279.0 59.049469 3676.0 62.062519 2905.0 63.354778 2978.0 66.741966 2578.0 69.070183 15668.0 73.955116 4072.0 81.033607 32795.0 82.39904 4261.0 84.080727 5750.0 92.382233 3662.0 94.06501 4631.0 96.080658 57180.0 98.096283 20004.0 99.043983 638912.0 99.566353 2905.0 104.288582 3596.0 108.080063 4730.0 108.471153 3133.0 112.075394 6986.0 113.059471 4451.0 124.075798 28179.0 126.091103 56579.0 127.075104 417119.0 142.086075 1267739.0 157.976288 3797.0 170.117249 4684297.0 180.099319 42292.0 192.098953 102783.0 204.062759 78190.0 210.109589 343997.0 216.062958 49662.0 271.794281 3159.0 373.172485 1648075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117210 PEPMASS=385.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 1-{[(3,4-dimethoxyphenyl)carbonylamino]methyl}piperidine-4-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CCN(CN=C(O)c2ccc(OC)c(OC)c2)CC1 INCHI=InChI=1S/C18H26N2O5/c1-4-25-18(22)13-7-9-20(10-8-13)12-19-17(21)14-5-6-15(23-2)16(11-14)24-3/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,19,21) INCHIAUX=ZSGFZAPEVRGUAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117210 SCANS=14776 66.75853 2262.0 82.41848 2366.0 104.311432 3052.0 108.72747 2312.0 112.985619 46865.0 164.401855 2369.0 180.972046 8545.0 240.866043 2488.0 248.959717 10024.0 685.817627 2539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117211 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117211 SCANS=14777 51.231781 3080.0 63.023621 375466.0 65.002907 157877.0 71.889053 2654.0 79.018784 5322.0 83.013641 14800.0 86.236267 2245.0 88.618317 3209.0 89.00322 34867.0 92.375031 3512.0 94.698883 2620.0 101.039841 24407.0 101.769951 2269.0 107.013924 159501.0 115.055206 16272.0 116.92836 5199.0 117.034889 10820.0 119.050301 67761.0 121.029694 11576.0 123.20314 2445.0 139.055359 15504.0 143.050217 264304.0 145.02948 118675.0 148.017166 13531.0 151.003723 56902.0 152.062103 3182.0 153.070755 13263.0 155.05043 13794.0 157.065872 9943.0 165.071014 57075.0 167.050339 43675.0 169.065262 2935.0 171.081635 4611.0 180.058167 43236.0 181.065735 70381.0 183.045013 23141.0 185.060684 52328.0 187.040039 14586.0 188.792068 2605.0 197.060944 12085.0 207.859985 12512.0 208.052231 18290.0 209.060913 170772.0 211.040146 44119.0 216.922073 4343.0 225.056046 21455.0 232.136398 2615.0 242.914322 2482.0 253.050812 2895445.0 273.885712 2974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117212 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117212 SCANS=14778 58.74279 3383.0 67.018257 453535.0 68.993263 10039.0 68.997467 260499.0 74.096741 3806.0 75.026703 3684.0 79.0187 3741.0 81.033867 18929.0 91.018112 16502.0 92.309036 3571.0 92.3638 4580.0 97.028412 5900.0 103.054192 505983.0 105.033478 237131.0 105.041542 6766.0 109.028214 30159.0 111.007584 39543.0 115.054283 14110.0 125.023003 29673.0 127.039009 8848.0 129.018295 64962.0 129.033585 309663.0 129.069839 5976.0 131.085785 5940.0 139.05484 5059.0 141.069931 22056.0 143.034241 14793.0 144.081329 3798.0 145.065353 6967.0 147.043961 337504.0 152.061768 35986.0 153.01825 1919204.0 153.069855 69203.0 157.064697 17604.0 165.069565 6939.0 169.065018 22571.0 171.0289 235083.0 171.044418 50758.0 181.064545 49833.0 185.06041 15574.0 186.068451 33996.0 187.075394 105277.0 199.075714 17554.0 209.059784 243719.0 212.958725 4506.0 213.054382 116094.0 227.068497 29052.0 231.065521 102812.0 237.054916 34793.0 253.998505 6209.0 254.057663 20939.0 255.064987 17067462.0 256.116058 4842.0 256.139709 6920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117213 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117213 SCANS=14779 50.87299 3878.0 55.579731 4376.0 59.079281 4162.0 63.02354 2643629.0 65.002823 1160484.0 67.018677 6958.0 73.977463 4810.0 79.018623 84719.0 82.87545 4476.0 83.013512 88873.0 89.003067 212868.0 101.039574 217196.0 103.282204 4385.0 104.026268 4793.0 107.013786 1197275.0 115.055161 114282.0 117.034737 46663.0 118.691757 4792.0 119.05011 508066.0 121.029404 100970.0 127.055428 8070.0 131.013458 7396.0 132.021957 5201.0 135.009003 11026.0 139.055161 144792.0 141.034271 6793.0 141.070862 43655.0 143.050095 2018321.0 145.029388 768909.0 148.016632 89240.0 151.003448 396706.0 152.062988 48010.0 153.070938 111822.0 155.050385 95466.0 157.066055 72406.0 158.021973 5097.0 165.070847 428621.0 167.050156 346921.0 169.028687 6929.0 169.064804 35332.0 171.081726 82862.0 173.061096 7282.0 175.00322 7831.0 176.012161 5290.0 178.998825 5454.0 180.057938 324802.0 181.065811 513342.0 183.045334 131947.0 184.052795 6401.0 185.060699 390632.0 187.039719 116514.0 191.049377 7523.0 197.060898 100343.0 208.053146 116629.0 209.06076 1199661.0 210.592224 7696.0 211.039886 326458.0 224.047974 18330.0 225.055511 121766.0 251.997986 6123.0 252.043655 18760.0 253.050568 20432704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117214 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117214 SCANS=14780 57.648781 2322.0 63.753521 2947.0 67.018204 27402.0 68.997566 13870.0 91.037628 2368.0 92.403618 2642.0 103.054199 32594.0 103.515137 2901.0 105.033371 14595.0 118.662308 2507.0 129.033646 22533.0 133.180878 3006.0 138.089005 35588.0 147.044235 24642.0 153.018158 157529.0 157.741592 2459.0 158.641922 2423.0 171.028625 24576.0 171.043259 3263.0 178.205338 2899.0 187.075272 15461.0 191.878036 2748.0 209.059052 23592.0 213.054688 13879.0 231.064987 10508.0 255.064972 2809222.0 255.167053 232649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117215 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117215 SCANS=14781 72.903732 2505.0 104.287819 3011.0 118.65654 2507.0 128.304901 2550.0 144.39949 2574.0 148.331802 2229.0 166.925797 2778.0 215.601303 3062.0 253.051056 51619.0 323.19931 2483.0 469.254028 2680.0 473.043976 2645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117216 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chrysin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117216 SCANS=14782 57.279461 2474.0 58.393101 2343.0 60.552101 3173.0 64.859306 3202.0 66.711441 2467.0 66.760483 2414.0 73.971916 3520.0 75.784622 3172.0 87.811203 2832.0 104.310661 2585.0 144.120361 2478.0 253.050171 29140.0 269.569916 3128.0 333.68869 2589.0 339.996521 2626.0 453.109192 3583.0 534.294189 2791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117217 PEPMASS=286.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4-ethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C16H15NO4/c1-2-19-13-6-4-12(5-7-13)17-16(18)11-3-8-14-15(9-11)21-10-20-14/h3-9H,2,10H2,1H3,(H,17,18) INCHIAUX=HONCWUVXYYRGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117217 SCANS=14783 50.271759 7582.0 53.002789 35930.0 53.299938 6394.0 55.018379 150321.0 63.023651 14509.0 65.038986 826860.0 67.018181 63796.0 67.05452 6427.0 68.013962 5263.0 68.99749 602736.0 69.033943 34925.0 71.013153 40886.0 80.049637 13861.0 81.033768 171970.0 93.033546 303495.0 95.012871 562054.0 95.043839 11206.0 95.049217 678230.0 108.044357 6011128.0 109.02874 51783.0 111.043961 576941.0 121.028648 34332.0 123.043968 819544.0 125.023247 163439.0 134.060028 28645.0 136.040131 90694.0 136.075668 3771374.0 137.0233 37490.0 139.038879 121829.0 149.023254 25191402.0 150.026871 8950.0 164.070511 399142.0 176.070602 7119.0 240.065445 31761.0 245.117462 11199.0 254.07692 8767.0 257.068268 9326.0 268.096588 44691.0 286.106964 15351269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117218 PEPMASS=308.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(4-ethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C16H15NO4/c1-2-19-13-6-4-12(5-7-13)17-16(18)11-3-8-14-15(9-11)21-10-20-14/h3-9H,2,10H2,1H3,(H,17,18) INCHIAUX=HONCWUVXYYRGOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117218 SCANS=14784 59.686741 2643.0 70.752609 2171.0 73.964203 2384.0 82.406387 2098.0 89.736969 2098.0 97.041672 3283.0 104.297302 2553.0 308.088837 1446391.0 326.097687 11808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117219 PEPMASS=462.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C25H32ClNO5/c1-6-7-8-9-32-24(30)20-14(2)27-17-12-25(3,4)13-18(28)22(17)21(20)15-10-16(26)23(29)19(11-15)31-5/h10-11,21,27,29H,6-9,12-13H2,1-5H3 INCHIAUX=VQKXXLNUNPXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117219 SCANS=14785 77.167099 3086.0 104.274338 3721.0 115.188843 3007.0 118.638947 3010.0 122.059776 24165.0 150.055008 120970.0 160.039536 3540.0 178.049759 584375.0 188.107025 39827.0 190.122009 3905.0 213.451736 3929.0 215.907104 3223.0 216.101547 80247.0 233.185852 3631.0 234.112198 2560801.0 268.29248 3068.0 304.190216 1507314.0 323.114746 4933.0 324.123871 6677.0 330.088287 5586.0 342.08783 3772.0 359.092499 6830.0 374.115204 45838.0 390.243958 3727.0 415.747314 3682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117220 PEPMASS=460.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C25H32ClNO5/c1-6-7-8-9-32-24(30)20-14(2)27-17-12-25(3,4)13-18(28)22(17)21(20)15-10-16(26)23(29)19(11-15)31-5/h10-11,21,27,29H,6-9,12-13H2,1-5H3 INCHIAUX=VQKXXLNUNPXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117220 SCANS=14786 59.532261 2756.0 60.53936 2889.0 61.987808 2912.0 65.003052 4459.0 68.998062 4428.0 70.776451 3443.0 81.034317 3484.0 134.052094 2717.0 136.217987 3428.0 137.682465 2819.0 141.982712 1819881.0 149.048462 3447.0 157.00618 228271.0 157.978806 4461.0 160.077271 5789.0 161.048462 4867.0 162.056305 20459.0 170.097794 31711.0 172.076813 122640.0 177.079605 20623.0 186.092407 56858.0 188.107971 118489.0 190.087006 28955.0 208.134491 16960.0 209.095917 11991.0 213.079636 7468.0 214.087265 29340.0 216.066467 56853.0 219.090485 5036.0 220.134277 12554.0 231.091339 6405.0 232.09761 4792.0 232.170364 5621.0 238.051147 12888.0 260.165649 4488.0 264.101624 10999.0 265.110931 6057.0 284.165405 6986.0 286.144867 35683.0 291.052094 3464.0 292.098297 17763.0 293.105164 31682.0 302.175964 194537.0 306.077362 4257.0 320.092102 12503.0 321.100372 15781.0 330.088928 11002.0 336.124237 3363.0 342.05423 32882.0 342.479767 4015.0 355.983307 4154.0 356.067749 10530.0 372.100037 19836.0 460.189758 2188771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117221 PEPMASS=484.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C25H32ClNO5/c1-6-7-8-9-32-24(30)20-14(2)27-17-12-25(3,4)13-18(28)22(17)21(20)15-10-16(26)23(29)19(11-15)31-5/h10-11,21,27,29H,6-9,12-13H2,1-5H3 INCHIAUX=VQKXXLNUNPXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117221 SCANS=14787 52.897228 2507.0 57.667759 2811.0 66.73951 3281.0 92.364738 2710.0 118.64785 3235.0 135.473587 2542.0 173.299484 2534.0 182.183945 2971.0 210.020752 5503.0 210.040359 3097.0 279.114227 2638.0 387.317413 2977.0 484.185577 1491144.0 502.194275 12332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117222 PEPMASS=506.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C25H32ClNO5/c1-6-7-8-9-32-24(30)20-14(2)27-17-12-25(3,4)13-18(28)22(17)21(20)15-10-16(26)23(29)19(11-15)31-5/h10-11,21,27,29H,6-9,12-13H2,1-5H3 INCHIAUX=VQKXXLNUNPXICX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117222 SCANS=14788 53.28735 2671.0 58.618271 2193.0 59.706249 2254.0 60.227428 2213.0 61.42421 2359.0 68.332947 2880.0 104.295921 3389.0 141.982635 42108.0 176.483337 2293.0 201.884872 2956.0 205.147339 2482.0 302.175171 4854.0 307.310944 2890.0 341.864166 2814.0 460.189545 60644.0 468.214478 2730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117223 PEPMASS=367.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2,3-dimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(OC)c2OC)N1 INCHI=InChI=1S/C21H22N2O4/c1-25-17-10-6-8-13(20(17)26-2)18-19-14(11-16(23-18)21(24)27-3)12-7-4-5-9-15(12)22-19/h4-10,16,18,22-23H,11H2,1-3H3 INCHIAUX=CTXHTRWRNKBGGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117223 SCANS=14789 52.54903 20778.0 55.018379 21055.0 59.362469 20882.0 60.044811 166361.0 75.04435 139369.0 88.039429 2564818.0 91.054199 105219.0 103.054169 111523.0 104.291229 23349.0 115.054001 267579.0 117.057091 97495.0 117.069946 262590.0 118.065407 28650.0 119.185089 20732.0 121.065033 154886.0 122.060089 83277.0 124.051949 30914.0 128.049423 26508.0 129.058365 23240.0 129.070374 31726.0 130.065048 2198081.0 132.080811 34095.0 135.044083 37253.0 136.051804 946276.0 137.059753 269913.0 138.055069 28938.0 140.049774 32654.0 142.065063 738561.0 143.072922 692260.0 144.080688 32583030.0 145.051941 122335.0 145.06424 45646.0 146.060837 69864.0 147.067474 41490.0 148.051773 143060.0 149.059219 76354.0 150.05513 72393.0 151.062378 260724.0 151.075317 1059011.0 151.088669 36859.0 151.257065 22687.0 155.059814 29870.0 156.08078 41046.0 157.088089 40780.0 160.075516 2664946.0 163.075577 77799.0 166.086044 1074266.0 170.059616 223492.0 174.054825 27045.0 175.075134 52128.0 178.086151 107146.0 180.080856 46969.0 181.087936 45768.0 191.057465 253758.0 191.073349 45219.0 192.080109 82685.0 194.0952 42841.0 202.085999 358970.0 204.080551 1005656.0 204.101624 41221.0 205.088226 774509.0 206.097229 508665.0 207.105667 25986.0 216.080841 179918.0 217.088211 1744553.0 218.096039 1152084.0 219.082108 33152.0 219.103592 145195.0 220.075073 272695.0 220.11171 192799.0 221.083237 22472.0 222.087921 415280.0 230.095428 24299.0 232.075073 1066542.0 233.08313 2621294.0 234.090866 1549778.0 235.099213 107010.0 236.106552 1029345.0 237.114502 43949.0 238.106796 416160.0 246.091766 315957.0 247.098709 1092277.0 248.106491 7466893.0 249.081512 97711.0 249.114334 2681589.0 250.085785 2842382.0 251.093964 140557.0 253.122284 120574.0 262.085083 39956.0 263.092743 256871.0 264.101379 4261364.0 265.109283 1225421.0 266.116943 637001.0 273.464539 25926.0 278.116913 474969.0 279.125397 114508.0 280.132721 28416010.0 281.127502 30834.0 307.143127 77801.0 335.13913 125166.0 350.138123 24440.0 367.164429 8103791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117224 PEPMASS=389.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2,3-dimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(OC)c2OC)N1 INCHI=InChI=1S/C21H22N2O4/c1-25-17-10-6-8-13(20(17)26-2)18-19-14(11-16(23-18)21(24)27-3)12-7-4-5-9-15(12)22-19/h4-10,16,18,22-23H,11H2,1-3H3 INCHIAUX=CTXHTRWRNKBGGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117224 SCANS=14790 54.853161 2244.0 57.54763 2210.0 58.933491 2449.0 63.635391 2292.0 73.229988 2735.0 74.558037 2609.0 106.822937 2782.0 110.021187 320309.0 111.248123 2477.0 138.633438 2402.0 150.0914 4372.0 212.213821 2527.0 302.075439 5092.0 302.114655 150224.0 389.146545 1647165.0 397.756897 2760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117225 PEPMASS=473.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(4-methylphenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(COc2ccc(C3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 INCHI=InChI=1S/C29H29ClN2O2/c1-18-8-10-19(11-9-18)17-34-26-13-12-20(14-21(26)30)28-27-24(15-29(2,3)16-25(27)33)31-22-6-4-5-7-23(22)32-28/h4-14,28,31-32H,15-17H2,1-3H3 INCHIAUX=OMYBJJMORUOHHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117225 SCANS=14791 50.015621 8672.0 51.023441 8228.0 51.541809 3736.0 53.039051 37059.0 55.054581 7772.0 63.352348 4442.0 64.977966 4203.0 65.038963 3921.0 77.03878 23068.0 79.054443 402904.0 81.033707 4448.0 83.049316 185846.0 92.391312 4472.0 93.483192 3627.0 95.049049 41008.0 103.054077 248321.0 104.426331 3961.0 104.791473 5383.0 105.069778 6260107.0 118.670731 3861.0 119.060593 12851.0 129.627197 3099.0 130.065002 14412.0 132.067566 38813.0 133.07579 71487.0 136.223923 4822.0 141.009995 3627.0 157.075867 268402.0 158.084106 5619.0 159.091431 37815.0 159.272354 4128.0 173.106995 34023.0 175.087524 4794.0 183.092834 5363.0 184.126511 3862.0 185.070648 891111.0 197.107956 7729.0 199.085876 6534.0 199.123138 21221.0 208.098419 5380.0 211.085663 32550.0 213.138123 7172.0 215.117737 39975.0 223.122543 50879.0 224.107254 5646.0 225.1017 18325.0 240.165939 6404.0 241.132965 6236782.0 242.105759 7304.0 277.096863 4535.0 367.121948 6050.0 368.125397 7203.0 369.135437 59567.0 437.21991 32816.0 456.173737 7836.0 473.19754 528878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117226 PEPMASS=471.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(4-methylphenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(COc2ccc(C3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 INCHI=InChI=1S/C29H29ClN2O2/c1-18-8-10-19(11-9-18)17-34-26-13-12-20(14-21(26)30)28-27-24(15-29(2,3)16-25(27)33)31-22-6-4-5-7-23(22)32-28/h4-14,28,31-32H,15-17H2,1-3H3 INCHIAUX=OMYBJJMORUOHHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117226 SCANS=14792 60.11974 2313.0 73.28376 2851.0 126.995613 263282.0 131.061493 45508.0 141.046249 3140.0 153.011459 16609.0 154.99118 32433.0 158.001038 3209.0 183.05719 3720.0 192.304169 2816.0 197.108597 60390.0 209.147842 8776.0 211.088333 45631.0 211.124451 10771.0 223.087753 40589.0 226.111923 26985.0 233.037933 4776.0 235.052948 30335.0 238.819595 3199.0 239.119278 236020.0 245.072693 15350.0 281.049927 28062.0 287.120514 3058.0 292.04126 5088.0 309.044647 33062.0 315.113495 4665.0 318.057068 6544.0 329.129242 21122.0 330.13736 12240.0 332.071777 16519.0 333.080292 247410.0 347.096893 18346.0 348.105011 30820.0 349.111786 15193.0 350.095581 3674.0 351.091248 5108.0 358.004608 3174.0 365.105682 17058.0 366.114166 28850.0 366.980713 5826.0 380.093689 54010.0 404.976685 3257.0 453.175079 12717.0 470.978943 5719.0 471.184814 324595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117227 PEPMASS=495.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(4-methylphenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(COc2ccc(C3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 INCHI=InChI=1S/C29H29ClN2O2/c1-18-8-10-19(11-9-18)17-34-26-13-12-20(14-21(26)30)28-27-24(15-29(2,3)16-25(27)33)31-22-6-4-5-7-23(22)32-28/h4-14,28,31-32H,15-17H2,1-3H3 INCHIAUX=OMYBJJMORUOHHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117227 SCANS=14793 61.02589 2724.0 76.46685 2718.0 83.049316 6972.0 88.437393 2591.0 92.382683 3115.0 104.29422 3286.0 105.069633 33650.0 112.19397 3165.0 112.911987 2488.0 125.878433 2732.0 185.070831 16265.0 210.868393 2865.0 223.66066 2884.0 239.116791 28189.0 241.132248 32843.0 243.762665 3229.0 249.100174 4078.0 263.115814 24682.0 276.087433 2959.0 277.098022 4629.0 289.132874 18568.0 294.533417 3538.0 315.148743 4088.0 317.126648 4180.0 332.149261 2924.0 333.039429 18157.0 333.158783 6583.0 389.101501 155421.0 390.110565 6916.0 437.221252 27093.0 459.20343 3948.0 495.179993 2091888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117228 PEPMASS=507.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{3-chloro-4-[(4-methylphenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H ,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(COc2ccc(C3Nc4ccccc4NC4=C3C(=O)CC(C)(C)C4)cc2Cl)cc1 INCHI=InChI=1S/C29H29ClN2O2/c1-18-8-10-19(11-9-18)17-34-26-13-12-20(14-21(26)30)28-27-24(15-29(2,3)16-25(27)33)31-22-6-4-5-7-23(22)32-28/h4-14,28,31-32H,15-17H2,1-3H3 INCHIAUX=OMYBJJMORUOHHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117228 SCANS=14794 56.875751 2271.0 66.759857 3291.0 70.660561 2352.0 73.972343 2944.0 79.48465 2466.0 85.081993 2618.0 104.313011 3765.0 110.194443 2553.0 123.202507 2635.0 124.644623 2611.0 125.140961 2842.0 126.995613 26130.0 131.060852 2517.0 168.245087 2488.0 178.075485 2495.0 197.10907 3052.0 208.054474 14410.0 211.087723 3733.0 239.119476 22368.0 309.04425 5014.0 333.079865 29226.0 442.976593 4296.0 471.184784 97661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117229 PEPMASS=290.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hyoscyamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13?,14?,15?,16-/m1/s1 INCHIAUX=RKUNBYITZUJHSG-LGGPCSOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117229 SCANS=14795 51.023289 5258.0 52.83939 3359.0 53.039131 16978.0 55.054668 4225.0 56.047279 4093.0 56.04985 26744.0 57.05764 48339.0 58.06559 32897.0 65.038902 34283.0 67.054581 531153.0 68.049812 68688.0 69.070053 7689.0 70.065422 137323.0 74.122253 3589.0 77.038834 18264.0 79.054413 70296.0 80.049423 4291.0 81.033493 9209.0 81.057243 5006.0 81.070061 14236.0 82.065292 270952.0 83.073143 148851.0 90.287369 3893.0 91.054314 957412.0 92.386177 4739.0 93.069923 4369227.0 94.065224 24154.0 95.049057 77333.0 95.073288 62161.0 95.085487 267657.0 96.080727 177462.0 97.088531 7584.0 98.096222 82999.0 103.054039 145740.0 105.0448 22922.0 105.069733 5366.0 107.085487 7799.0 108.080322 7903.0 109.088516 30707.0 110.096336 3996.0 111.080566 4786.0 121.06459 233078.0 122.096542 31051.0 124.111977 6716186.0 124.471077 4372.0 125.119781 102214.0 126.797897 4251.0 134.583725 3563.0 140.106339 43110.0 142.122482 243393.0 157.110229 29373.0 214.158356 30301.0 233.403275 3896.0 260.164093 64711.0 274.211182 3644.0 288.896271 3866.0 290.174347 8159739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117230 PEPMASS=361.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-(3-chlorophenyl)piperazinyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C19H21ClN2O3/c1-24-17-7-6-14(12-18(17)25-2)19(23)22-10-8-21(9-11-22)16-5-3-4-15(20)13-16/h3-7,12-13H,8-11H2,1-2H3 INCHIAUX=YCYDTOHNEMETIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117230 SCANS=14796 50.465771 3743.0 51.023441 6310.0 51.385872 2838.0 53.03907 91269.0 54.554131 2587.0 55.018242 6576.0 56.912979 2549.0 57.304649 2272.0 63.68959 3192.0 65.039017 20804.0 66.046783 63155.0 67.018173 3149.0 67.05439 3489.0 68.997322 24774.0 69.033722 18061.0 75.043922 4529.0 77.03875 11863.0 79.018082 10256.0 79.054443 188464.0 81.03347 16090.0 81.070007 46043.0 82.041321 14936.0 85.028397 5352.0 91.05397 13108.0 92.025627 14709.0 92.373093 3716.0 93.033531 3694.0 94.041313 113866.0 95.012497 3874.0 95.049118 25617.0 97.027893 3733.0 98.036133 27849.0 101.357353 2815.0 105.033157 15940.0 105.044434 3676.0 107.01284 4390.0 107.048714 17872.0 109.028503 45300.0 109.064598 109218.0 111.007423 27105.0 113.059357 4461.0 118.651283 3247.0 121.028603 23074.0 122.036079 153041.0 126.031036 88586.0 135.04422 5280.0 137.023239 11376.0 137.059311 6526.0 141.05397 25467.0 150.031128 3744.0 154.025696 15871.0 155.069977 124797.0 157.957962 3167.0 164.904297 2915.0 165.054398 3801811.0 165.606888 2976.0 361.132294 35673.0 361.197418 5979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117231 PEPMASS=383.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-(3-chlorophenyl)piperazinyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C19H21ClN2O3/c1-24-17-7-6-14(12-18(17)25-2)19(23)22-10-8-21(9-11-22)16-5-3-4-15(20)13-16/h3-7,12-13H,8-11H2,1-2H3 INCHIAUX=YCYDTOHNEMETIB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117231 SCANS=14797 56.75481 2558.0 57.051472 2487.0 65.751106 2181.0 82.393341 2544.0 126.143463 2439.0 161.082855 2350.0 219.863617 2244.0 271.217896 2319.0 383.112488 298773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117232 PEPMASS=398.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-10-13(22-18(27-10)12-7-5-6-8-14(12)26-4)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=BSVSUGNFDMUUNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117232 SCANS=14798 53.039349 6336.0 65.039238 3705.0 66.981079 2753.0 69.03405 31062.0 71.541183 2958.0 72.371201 2812.0 77.039413 3425.0 79.054619 41709.0 91.05426 29755.0 91.266182 3642.0 92.049728 5459.0 92.365784 3305.0 92.533493 2868.0 95.049141 3834.0 96.04454 4573.0 103.054237 13211.0 105.069893 106738.0 106.065048 79093.0 107.049141 1002120.0 115.05452 5148.0 117.056931 10032.0 118.064796 11940.0 118.219566 3534.0 119.036667 5198.0 119.049217 14553.0 120.045433 5125.0 121.027649 3321.0 125.015457 3297.0 129.06958 22408.0 130.065369 3599.0 131.049103 97639.0 132.044601 16558.0 132.057068 74513.0 132.080872 21861.0 133.052216 15392.0 133.064911 47731.0 134.060043 1991808.0 135.044632 3367.0 145.064148 33518.0 146.095703 3214.0 147.080566 11536.0 152.071075 5098.0 157.065201 4288.0 158.059525 6741.0 159.067627 34018.0 160.075623 256702.0 172.075699 20821.0 174.091675 6631.0 187.062454 12693.0 197.04892 6579.0 202.086212 3998947.0 243.112198 6078.0 281.726257 4121.0 297.658386 3125.0 378.6138 3471.0 380.116028 17503.0 398.127411 221225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117233 PEPMASS=415.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-10-13(22-18(27-10)12-7-5-6-8-14(12)26-4)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=BSVSUGNFDMUUNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117233 SCANS=14799 56.049992 138261.0 57.01395 4643.0 57.05772 17964.0 58.065632 38227.0 68.049843 20216.0 69.045036 5726.0 70.065498 29778.0 71.060699 18372.0 71.073311 5253.0 82.05278 5077.0 82.065102 7996.0 83.029358 40318.0 83.060631 1450546.0 84.037109 10720.0 84.068466 138689.0 85.076279 165434.0 90.564217 4065.0 91.054207 7232.0 92.024979 4094.0 97.044807 9562.0 97.07608 335509.0 99.091537 9500.0 103.054482 7002.0 107.02903 238623.0 108.036911 66425.0 116.990372 59662.0 117.069527 41070.0 118.485199 4807.0 118.622704 4915.0 118.639412 5315.0 121.064537 5569.0 122.998718 6545.0 125.015221 8072.0 129.069366 7063.0 131.08577 32734.0 133.064651 6482.0 135.044098 27693.0 136.046661 6602.0 136.056137 8582.0 136.088638 4978.0 136.807587 4474.0 140.026779 7972.0 141.070557 6729.0 142.563477 24832.0 143.005829 17819492.0 143.450775 26458.0 144.05661 8386.0 145.064407 18832.0 145.100983 30085.0 147.080429 4999.0 148.055984 8712.0 156.013443 7859.0 159.080261 175797.0 160.088409 4747.0 161.060425 7010.0 162.070129 9796.0 164.087448 5521.0 166.041 5929.0 168.057022 9695.0 169.088135 5768.0 171.042328 6218.0 171.080368 7353.0 172.033051 9952.0 173.058456 8529.0 173.096588 96710.0 174.091125 18343.0 175.075119 25403.0 177.115082 57878.0 180.057922 6093.0 184.031799 57990.0 186.048004 259548.0 186.066101 10477.0 186.09198 5256.0 187.076035 64745.0 188.065292 6797.0 188.083435 38683.0 188.104919 31890.0 189.092255 6430.0 193.113083 61687.0 200.070877 10208.0 200.107635 9462.0 201.090469 7977.0 201.113159 6073.0 202.087326 10227.0 202.122467 170091.0 207.067169 16949.0 208.076508 9611.0 210.090027 5804.0 214.084595 7974.0 216.101074 26864.0 217.10994 34495.0 219.082657 8003.0 226.086487 9870.0 227.074203 22285.0 228.1017 48027.0 229.110092 8870.0 229.134338 5898.0 230.117233 663245.0 240.101334 17334.0 242.116714 20822.0 243.148895 6270.0 254.114624 4468.0 271.143494 260130.0 272.15155 181142.0 297.884918 4818.0 301.078369 9619.0 370.426117 4726.0 395.152679 51407.0 412.96933 5530.0 415.157593 7584084.0 417.366241 7435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117234 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-10-13(22-18(27-10)12-7-5-6-8-14(12)26-4)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=BSVSUGNFDMUUNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117234 SCANS=14800 57.975262 9131.0 61.98801 3244.0 69.030487 2439.0 92.386864 2840.0 136.231598 2396.0 161.047455 5546.0 162.782227 2493.0 163.063538 2787.0 193.019302 39614.0 194.027008 170702.0 195.034683 36836.0 209.049942 2712.0 238.347076 2480.0 396.11499 46832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117235 PEPMASS=303.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-ethyl(1,3,4-thiadiazol-2-yl))-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)CN2CCc3ccccc3C2)s1 INCHI=InChI=1S/C15H18N4OS/c1-2-14-17-18-15(21-14)16-13(20)10-19-8-7-11-5-3-4-6-12(11)9-19/h3-6H,2,7-10H2,1H3,(H,16,18,20) INCHIAUX=BMKFGEHXCWEXBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117235 SCANS=14801 51.430279 3240.0 52.720928 3366.0 56.308441 3222.0 58.377369 3281.0 60.574299 2891.0 62.21653 3456.0 66.735237 4906.0 66.95005 3167.0 70.02935 4046.0 75.001518 14054.0 78.67276 3286.0 84.959938 18717.0 91.054443 70956.0 103.054123 4152.0 105.069862 95855.0 108.865494 3105.0 113.017197 4250.0 115.054008 35814.0 117.069839 309235.0 118.064194 10891.0 118.079262 4578.0 119.085564 281880.0 128.061371 13071.0 129.069809 104316.0 130.043411 154965.0 130.065079 34873.0 131.072998 233259.0 131.084229 7659.0 142.042374 5762.0 144.08078 166289.0 145.087845 5024.0 146.09642 8177552.0 159.064835 6102.0 170.037933 7118.0 172.075119 13652.0 174.09169 63955.0 197.891388 3437.0 216.135208 3011.0 226.892197 5195.0 256.881744 5889.0 303.127106 1920471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117236 PEPMASS=325.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-ethyl(1,3,4-thiadiazol-2-yl))-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)CN2CCc3ccccc3C2)s1 INCHI=InChI=1S/C15H18N4OS/c1-2-14-17-18-15(21-14)16-13(20)10-19-8-7-11-5-3-4-6-12(11)9-19/h3-6H,2,7-10H2,1H3,(H,16,18,20) INCHIAUX=BMKFGEHXCWEXBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117236 SCANS=14802 55.93502 2395.0 58.81105 2384.0 68.360062 2208.0 82.3936 3174.0 116.975273 2389.0 118.646622 2337.0 119.086273 2303.0 133.355316 2167.0 146.096451 82990.0 146.838089 2415.0 237.807739 2781.0 325.1091 928078.0 343.119263 4417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117237 PEPMASS=301.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(5-ethyl(1,3,4-thiadiazol-2-yl))-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)CN2CCc3ccccc3C2)s1 INCHI=InChI=1S/C15H18N4OS/c1-2-14-17-18-15(21-14)16-13(20)10-19-8-7-11-5-3-4-6-12(11)9-19/h3-6H,2,7-10H2,1H3,(H,16,18,20) INCHIAUX=BMKFGEHXCWEXBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117237 SCANS=14803 57.975262 3976.0 71.865837 2188.0 72.986298 3113.0 81.361397 2089.0 82.403313 2928.0 89.824478 2188.0 92.385193 2435.0 110.035919 13537.0 128.029007 20706.0 128.038177 2521.0 136.932449 4101.0 148.824432 2355.0 164.927261 3344.0 212.083878 3194.0 214.09877 169315.0 301.112885 154767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117238 PEPMASS=254.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 2-methylpropanoate, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)OCC1CCC[N+]2(C)CCCCC12 INCHI=InChI=1S/C15H28NO2/c1-12(2)15(17)18-11-13-7-6-10-16(3)9-5-4-8-14(13)16/h12-14H,4-11H2,1-3H3/q+1 INCHIAUX=QTBUEOOGFWZGDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117238 SCANS=14804 55.0546 17045.0 56.049938 7825.0 58.065571 613304.0 61.01086 4856.0 67.054573 109805.0 69.070137 25820.0 70.061371 6397.0 70.06546 121753.0 71.04937 13955.0 72.081017 21577.0 72.937309 5560.0 79.054443 75336.0 81.070053 173830.0 82.065353 7957.0 82.393562 3998.0 83.085541 3536.0 84.080963 115219.0 90.947807 14398.0 91.054253 18166.0 93.069862 149754.0 95.085587 48086.0 96.080879 35159.0 97.088638 15093.0 97.100731 7913.0 98.096397 65293.0 107.085243 48093.0 109.088173 5158.0 109.101097 41785.0 110.096298 81961.0 110.754639 3355.0 111.104103 20004.0 112.111877 7669.0 118.924667 5059.0 121.101143 31137.0 123.116478 14272.0 124.112061 62857.0 134.956924 4120.0 135.115997 16515.0 135.92897 3257.0 136.112137 18557.0 137.119553 16191.0 138.127716 64884.0 150.127747 6183.0 151.135315 31292.0 152.142975 73910.0 164.143799 6896.0 165.93811 23809.0 166.158859 4885863.0 182.154007 6052.0 183.94841 15350.0 184.169281 36574.0 242.235443 4500.0 254.210983 11901560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117239 PEPMASS=428.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]ph enyl}carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)n1 INCHI=InChI=1S/C22H22ClN3O2S/c1-3-4-17-12-20(27)26-22(25-17)29-13-15-6-8-16(9-7-15)21(28)24-18-10-5-14(2)19(23)11-18/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,26,27) INCHIAUX=IOGGGQLWDSFMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117239 SCANS=14805 55.018379 7792.0 56.339748 3075.0 63.023281 6828.0 65.038979 60866.0 66.046799 413074.0 67.01828 3731.0 67.054611 40963.0 68.02607 20608.0 70.065567 5586.0 75.099701 3371.0 82.065399 7400.0 82.39196 4758.0 84.044472 4230.0 89.038719 162462.0 90.046532 102066.0 91.054337 102751.0 93.033531 8271.0 94.041412 36584.0 95.049301 24319.0 104.277283 4606.0 105.033401 115627.0 106.040947 3600.0 106.065048 38545.0 109.064873 26901.0 112.075867 50675.0 118.041252 2163342.0 119.04911 1777895.0 119.069061 13570.0 121.01059 49139.0 122.036118 201837.0 122.046173 7545.0 123.025627 4300.0 125.015343 6237.0 126.000969 7377.0 131.060196 4262.0 132.068558 5346.0 133.076385 6132.0 135.998062 3751.0 137.070496 5206.0 138.793045 3688.0 141.010483 6300.0 144.080246 3731.0 148.021423 213779.0 149.005447 535416.0 150.078125 4774.0 152.026474 8419.0 154.031448 30618.0 155.081818 32023.0 157.053299 4707.0 159.915771 3635.0 165.047806 35963.0 166.004807 3668.0 169.076157 19165.0 170.083633 27623.0 171.055405 5880.0 172.076523 3469.0 176.016235 18276.0 180.080673 21044.0 181.088959 4331.0 183.057846 4748.0 183.091431 14957.0 185.071365 19022.0 190.033463 7102.0 193.088165 3759.0 194.096191 190450.0 195.104401 55517.0 196.061844 4019.0 197.070618 103611.0 197.104233 24791.0 198.078674 237898.0 198.111725 6924.0 203.062302 35671.0 211.086258 137747.0 215.063217 26379.0 215.117844 17704.0 217.079681 16506.0 222.091675 14556.0 223.099075 17457.0 225.102646 65674.0 226.073608 33092.0 226.109818 429630.0 227.09404 18575.0 227.11792 6752.0 228.055908 5238.0 230.050003 63558.0 230.073059 261592.0 231.058334 23510.0 231.094849 5315.0 245.073654 5064.0 246.100113 7714.0 253.096664 15720.0 254.104767 27442.0 258.067688 835524.0 259.089569 276344.0 262.062408 4149.0 272.028442 33256.0 273.068298 4627.0 287.084351 565949.0 291.078766 51475.0 299.093475 35301.0 305.094788 1193987.0 348.08667 3974.0 394.136078 3665.0 410.108795 41269.0 428.118561 899392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117240 PEPMASS=426.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]ph enyl}carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)n1 INCHI=InChI=1S/C22H22ClN3O2S/c1-3-4-17-12-20(27)26-22(25-17)29-13-15-6-8-16(9-7-15)21(28)24-18-10-5-14(2)19(23)11-18/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,26,27) INCHIAUX=IOGGGQLWDSFMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117240 SCANS=14806 66.180794 3026.0 104.277977 3641.0 106.135643 2758.0 109.076721 4545.0 116.050598 3193.0 123.027344 6610.0 135.056427 18481.0 137.006744 78278.0 137.072098 78026.0 140.004898 18208.0 140.026917 42177.0 153.013321 3174.0 166.006363 11196.0 168.03598 35238.0 169.044098 224323.0 171.995255 30021.0 181.044449 20152.0 182.052292 6020.0 196.064651 3599.0 209.921524 6220.0 212.094376 3122.0 216.085892 3665.0 225.103424 252868.0 227.082413 3378.0 228.05452 19600.0 229.097977 6072.0 229.388947 3044.0 237.112213 5274.0 259.090363 11069.0 269.047699 3792.0 274.009827 79445.0 275.016937 4963.0 281.048279 4259.0 283.065308 4643.0 288.025024 129861.0 289.049683 3653.0 290.04068 26443.0 314.028748 16908.0 349.110352 6302.0 380.184753 98964.0 383.099731 6830.0 392.117249 547018.0 394.138611 3516.0 395.066895 4594.0 405.984772 6221.0 426.104919 1261986.0 876.033081 3154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117241 PEPMASS=450.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]ph enyl}carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)n1 INCHI=InChI=1S/C22H22ClN3O2S/c1-3-4-17-12-20(27)26-22(25-17)29-13-15-6-8-16(9-7-15)21(28)24-18-10-5-14(2)19(23)11-18/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,26,27) INCHIAUX=IOGGGQLWDSFMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117241 SCANS=14807 63.34906 3041.0 66.046959 2642.0 73.939369 3040.0 88.199051 2695.0 118.040756 10560.0 118.629997 3169.0 119.048767 13476.0 135.617767 2414.0 159.051849 3407.0 161.068375 20892.0 164.001099 15974.0 209.514816 2773.0 312.021515 11658.0 314.036621 11794.0 347.968109 2704.0 353.309509 3057.0 450.100861 3184572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117242 PEPMASS=853.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methylphenyl){4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]ph enyl}carboxamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)n1 INCHI=InChI=1S/C22H22ClN3O2S/c1-3-4-17-12-20(27)26-22(25-17)29-13-15-6-8-16(9-7-15)21(28)24-18-10-5-14(2)19(23)11-18/h5-12H,3-4,13H2,1-2H3,(H,24,28)(H,25,26,27) INCHIAUX=IOGGGQLWDSFMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117242 SCANS=14808 66.431923 3303.0 67.752403 3517.0 69.275627 3338.0 78.592987 3808.0 92.375671 4154.0 104.279488 6136.0 111.721321 4063.0 116.050652 4839.0 135.056412 7963.0 136.208435 4047.0 137.006638 52632.0 137.072006 46679.0 140.005203 5497.0 140.026703 27241.0 151.419357 3715.0 166.006409 4737.0 168.036316 18383.0 169.04393 135131.0 171.993896 9177.0 181.043915 16997.0 196.95134 3229.0 208.021774 18245.0 225.103149 160484.0 228.05397 17728.0 229.098145 6584.0 260.03064 3924.0 269.050507 4406.0 274.009521 47447.0 275.018341 5359.0 283.064972 4316.0 288.025513 81382.0 290.04129 16072.0 314.031097 5598.0 349.111328 4465.0 383.098938 4770.0 392.117004 318690.0 425.09906 4357.0 426.104736 1262517.0 467.343597 4505.0 564.448792 5562.0 637.47052 4769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117243 PEPMASS=461.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,3-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1OC INCHI=InChI=1S/C27H25ClN2O3/c1-32-24-9-5-6-19(27(24)33-2)26-25-22(29-20-7-3-4-8-21(20)30-26)14-17(15-23(25)31)16-10-12-18(28)13-11-16/h3-13,17,26,29-30H,14-15H2,1-2H3 INCHIAUX=DLADOAYNOOCYAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117243 SCANS=14809 57.38092 40889.0 65.038834 44579.0 66.74543 52597.0 91.054321 47745.0 92.049133 106438.0 102.046051 248567.0 103.05378 110606.0 104.049942 48859.0 115.833656 56180.0 116.049217 189783.0 116.318268 46641.0 117.057281 89674.0 119.060204 623523.0 125.014923 435568.0 130.064972 7165102.0 131.060547 315780.0 132.067673 406261.0 133.06459 90534.0 133.07579 1902162.0 136.052032 212688.0 137.014999 1950004.0 137.059814 153958.0 138.99411 47064.0 140.048828 340204.0 142.052292 173557.0 143.06015 49812.0 144.067474 62115.0 144.080078 56465.0 145.075821 208349.0 147.055115 54303.0 149.014572 171231.0 155.060638 83856.0 156.06778 1272703.0 156.080582 82521.0 157.075775 62474760.0 158.083572 490487.0 159.055099 101079.0 159.091614 716665.0 163.030121 96057.0 165.009949 4337953.0 166.065048 497319.0 167.072723 211258.0 169.075623 72478.0 170.083298 464526.0 171.055954 96605.0 174.078781 59769.0 176.045563 89530.0 177.066147 64740.0 182.083664 434039.0 183.091415 5650924.0 184.062408 80361.0 185.070587 48329948.0 187.08699 77626.0 191.070389 102909.0 194.058563 50915.0 196.061966 53332.0 197.070236 186836.0 198.078323 1241330.0 201.054306 81276.0 208.683655 217891.0 210.077347 47290.0 211.086105 6831462.0 215.06839 179591.0 219.091766 184288.0 221.093735 49881.0 222.07753 95871.0 237.089905 78772.0 241.040634 72099.0 245.107727 471332.0 246.115189 104256.0 247.084869 54211.0 249.098862 58213.0 255.067154 500243.0 256.064056 304648.0 259.122711 101950.0 265.096375 78570.0 269.107819 178411.0 270.116425 356991.0 272.093536 79286.0 278.074219 54265.0 279.068268 337432.0 280.077393 52925.0 281.08316 1376971.0 287.08255 339584.0 287.117218 511010.0 288.123535 473462.0 293.083374 72194.0 295.098511 283713.0 296.083374 69490.0 297.075836 569104.0 305.083038 1949208.0 308.070679 295394.0 314.994568 46172.0 321.080627 72785.0 321.588715 88090.0 322.084229 98059.0 323.093628 146940304.0 324.610779 100783.0 329.091919 83184.0 429.133667 75904.0 461.161285 14330678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117244 PEPMASS=459.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,3-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1OC INCHI=InChI=1S/C27H25ClN2O3/c1-32-24-9-5-6-19(27(24)33-2)26-25-22(29-20-7-3-4-8-21(20)30-26)14-17(15-23(25)31)16-10-12-18(28)13-11-16/h3-13,17,26,29-30H,14-15H2,1-2H3 INCHIAUX=DLADOAYNOOCYAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117244 SCANS=14810 52.925591 3402.0 68.995201 6867.0 73.971817 4200.0 92.050331 62473.0 92.995438 5227.0 93.034187 20212.0 98.992523 3949.0 107.061234 14577.0 108.021446 144746.0 109.029243 76506.0 111.000458 52672.0 116.050468 4767.0 117.036072 7745.0 117.045486 156587.0 121.029007 63910.0 122.036873 21871.0 123.044884 59786.0 125.015732 8145.0 130.042496 5417.0 130.053268 83967.0 131.061142 3030033.0 132.03331 6247.0 133.029297 24793.0 133.040604 13847.0 134.036835 14028.0 135.044678 9341.0 136.016418 4966.0 136.052521 5924.0 143.06102 112990.0 145.040344 305528.0 145.076889 19694.0 147.045151 6726.0 148.05307 6025.0 154.991241 22261.0 157.076813 14012.0 162.043015 188606.0 163.050995 100499.0 167.060928 123338.0 169.040665 22157.0 175.039337 18909.0 176.047318 38463.0 177.010864 21309.0 182.048157 17074.0 183.056198 43062.0 191.070587 42593.0 193.077179 35154.0 195.055817 71825.0 203.026733 7736.0 205.078033 5985.0 208.064316 8218.0 209.071564 38331.0 209.383545 4895.0 209.402054 5610.0 217.076355 67538.0 221.072983 9263.0 223.087784 8352.0 225.066605 15677.0 228.053604 5964.0 231.092606 8838.0 232.064117 18851.0 233.072342 18693.0 235.089722 5553.0 237.067444 6082.0 241.076431 5453.0 243.094376 8141.0 245.071457 37926.0 246.079544 47541.0 247.087265 7246.0 248.058273 16687.0 251.037079 7378.0 253.053253 178750.0 255.09346 19432.0 257.070312 7963.0 258.079956 34204.0 259.05423 12662.0 259.087952 27466.0 260.095184 5854.0 261.067383 25561.0 261.101593 4290.0 262.07486 31090.0 263.082916 42999.0 264.045044 87909.0 265.053406 30315.0 267.068176 175341.0 269.007019 3989.0 269.037598 6365.0 269.071594 14507.0 270.079865 24967.0 271.086914 60657.0 273.067719 41843.0 273.100128 6414.0 274.073486 22703.0 275.082275 36104.0 277.053619 118877.0 278.069458 6891.0 279.068359 28737.0 279.114075 8629.0 281.083649 6384.0 282.079102 195318.0 283.087219 206983.0 285.066864 23544.0 286.0737 102873.0 287.082886 51815.0 289.055115 16329.0 290.061157 69299.0 291.070984 50927.0 293.047791 9109.0 293.084351 4024.0 294.042358 5777.0 295.062744 17652.0 297.033081 4755.0 297.102539 104975.0 298.039612 27099.0 298.075226 30210.0 299.046783 16203.0 299.08194 164274.0 300.090454 21289.0 301.060699 4747.0 301.096832 36637.0 303.069 343506.0 304.084747 7592.0 304.982941 15305.0 305.037872 61409.0 306.045959 38445.0 307.06427 74472.0 308.071167 68528.0 309.07019 5874.0 313.064087 31472.0 314.105194 67571.0 315.115204 8240.0 318.032806 5815.0 319.03476 98982.0 320.04837 59490.0 321.078949 255817.0 323.052612 5619.0 329.129364 23503.0 334.063477 20996.0 341.106873 5967.0 353.083252 7389.0 354.978424 52280.0 357.103607 25206.0 358.110413 52944.0 361.096863 5550.0 362.103333 7136.0 365.084259 8838.0 367.100403 16625.0 368.072052 23170.0 373.098938 24572.0 374.985809 22739.0 375.114441 5191.0 377.08667 13869.0 379.062286 5775.0 379.109711 7118.0 380.073578 8799.0 383.097931 31102.0 389.088287 4798.0 390.102295 29832.0 392.073425 22663.0 393.079987 300635.0 394.08728 205013.0 395.095459 233923.0 396.066803 62684.0 407.09964 6907.0 408.109222 15120.0 409.111298 562909.0 410.082336 15412.0 411.089569 219476.0 412.098145 16656.0 413.105865 15061.0 418.974457 6904.0 425.106934 17800.0 426.113647 101204.0 426.171478 5700.0 427.121063 294732.0 439.120972 21733.0 441.136993 1654702.0 444.12558 16786.0 455.115417 26521.0 459.147827 4391129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117245 PEPMASS=483.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,3-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1OC INCHI=InChI=1S/C27H25ClN2O3/c1-32-24-9-5-6-19(27(24)33-2)26-25-22(29-20-7-3-4-8-21(20)30-26)14-17(15-23(25)31)16-10-12-18(28)13-11-16/h3-13,17,26,29-30H,14-15H2,1-2H3 INCHIAUX=DLADOAYNOOCYAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117245 SCANS=14811 82.412712 3318.0 104.301727 5137.0 161.044983 4295.0 179.315994 3162.0 194.628052 3812.0 208.875488 13486.0 260.836029 3301.0 270.777252 3930.0 297.067627 13882.0 323.093903 4656.0 332.068115 37025.0 345.07663 34718.0 351.076355 29233.0 429.13559 18471.0 451.117096 73733.0 453.134583 33228.0 468.122681 15931.0 469.128693 12459.0 480.404266 16716.0 483.143616 8895280.0 485.914429 10570.0 501.154938 4935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117246 PEPMASS=495.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,3-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1OC INCHI=InChI=1S/C27H25ClN2O3/c1-32-24-9-5-6-19(27(24)33-2)26-25-22(29-20-7-3-4-8-21(20)30-26)14-17(15-23(25)31)16-10-12-18(28)13-11-16/h3-13,17,26,29-30H,14-15H2,1-2H3 INCHIAUX=DLADOAYNOOCYAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117246 SCANS=14812 50.186031 2305.0 53.733131 2275.0 55.811611 2439.0 104.313583 2916.0 104.438606 2668.0 112.985199 5157.0 130.182739 3120.0 131.061279 72011.0 143.311432 2394.0 145.040085 5649.0 168.990097 2440.0 185.453781 2808.0 195.09346 2880.0 207.894958 10661.0 253.055161 2994.0 283.086792 3270.0 303.068939 5321.0 321.079498 4158.0 393.078461 11057.0 394.086945 3988.0 411.091064 4099.0 438.969086 3166.0 441.137756 11328.0 459.147736 262437.0 497.950378 3456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117247 PEPMASS=157.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(dimethylamino)-2H,4H-1,2,4-triazine-3,5-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1nnc(O)nc1O INCHI=InChI=1S/C5H8N4O2/c1-9(2)3-4(10)6-5(11)8-7-3/h1-2H3,(H2,6,8,10,11) INCHIAUX=WFGXRCYNKCGOPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117247 SCANS=14813 51.654411 2422.0 53.939579 66270.0 55.029541 2646.0 56.037449 11800.0 56.050018 17775.0 56.965309 54198.0 57.045311 30160.0 57.93541 2846.0 61.68985 2783.0 66.739281 2617.0 69.04509 3490.0 69.934357 3864.0 69.992813 45039.0 70.052856 3308.0 70.942329 28221.0 71.024368 12967.0 71.048439 9587.0 71.060783 378809.0 72.045021 4448.0 72.937508 5606.0 74.092484 2357.0 74.931198 9631.0 74.937943 153987.0 84.044609 11443.0 84.055794 6033.0 86.071541 653451.0 86.973633 3662.0 87.018913 28080.0 87.055977 2500.0 87.944763 5709.0 88.952744 17312.0 92.948174 50372.0 95.634354 2525.0 97.991722 5341.0 100.050774 4084.0 101.071007 4757.0 105.955193 5206.0 110.958931 3895.0 112.050568 415254.0 114.029373 3372.0 114.053596 93052.0 114.066292 17237.0 115.050262 2611.0 115.964073 232535.0 116.001511 4546.0 116.972252 6245.0 119.660141 2749.0 123.965988 17018.0 125.028557 22508.0 126.955383 36967.0 127.061623 3788.0 129.077026 349278.0 133.950256 21260.0 133.974655 74385.0 139.061829 2919.0 140.046219 2552.0 141.040482 10519.0 142.048599 631504.0 144.965851 30082.0 151.960953 17246.0 154.4384 2447.0 155.056198 33915.0 155.974289 2990.0 156.990479 10177.0 157.072006 2220039.0 157.959702 2469.0 167.981186 3156.0 185.391907 2719.0 194.316345 2608.0 204.146866 2903.0 204.623337 2436.0 220.224747 2621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117248 PEPMASS=156.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(dimethylamino)-2H,4H-1,2,4-triazine-3,5-dione CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1nnc(O)nc1O INCHI=InChI=1S/C5H8N4O2/c1-9(2)3-4(10)6-5(11)8-7-3/h1-2H3,(H2,6,8,10,11) INCHIAUX=WFGXRCYNKCGOPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117248 SCANS=14814 55.935032 2595.0 56.037479 12174.0 56.0499 2444.0 56.697449 2139.0 56.965328 5098.0 57.045311 4188.0 62.270279 1905.0 63.331478 2002.0 69.045113 40378.0 69.425552 2141.0 70.029083 22091.0 70.04039 83018.0 70.05294 14899.0 70.37001 2420.0 71.060852 4703.0 72.045082 2987.0 72.863113 2492.0 72.937477 66134.0 73.938004 29940.0 84.032089 38466.0 84.055939 24157.0 85.039864 2500.0 85.063828 10831.0 86.071907 2798.0 90.611359 2013.0 90.947998 28627.0 91.05761 4947.0 91.948334 11612.0 98.034973 95160.0 99.042763 3610.0 112.051247 6573.0 113.058319 4875.0 113.963837 36297.0 114.066383 19939.0 114.965919 29723.0 116.045593 41626.0 127.037621 203648.0 129.077774 2188.0 131.973984 16394.0 132.959717 2970.0 132.975845 22205.0 141.04068 525312.0 142.048416 3472.0 150.675842 2313.0 155.055969 24109.0 156.042435 3477.0 156.064056 132236.0 157.071945 21266.0 196.448288 2218.0 204.425278 2179.0 219.128235 2309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117249 PEPMASS=155.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(dimethylamino)-2H,4H-1,2,4-triazine-3,5-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1nnc(O)nc1O INCHI=InChI=1S/C5H8N4O2/c1-9(2)3-4(10)6-5(11)8-7-3/h1-2H3,(H2,6,8,10,11) INCHIAUX=WFGXRCYNKCGOPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117249 SCANS=14815 66.994148 48761.0 71.187927 1886.0 78.46328 2217.0 92.385246 2248.0 104.291641 2638.0 110.085159 2173.0 110.984451 131544.0 154.974609 15504.0 155.057495 89776.0 166.191223 2029.0 195.853363 2055.0 275.821259 2767.0 284.640778 1972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117250 PEPMASS=275.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2-furyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)C=Cc2ccco2)c(OC)c1 INCHI=InChI=1S/C15H14O5/c1-18-11-8-13(17)15(14(9-11)19-2)12(16)6-5-10-4-3-7-20-10/h3-9,17H,1-2H3/b6-5+ INCHIAUX=RCUGXFWNGDQEQD-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117250 SCANS=14816 53.039162 11390.0 55.01852 4787.0 56.688278 2734.0 64.616997 2661.0 65.03904 161172.0 67.054489 11495.0 68.997704 12112.0 69.033951 11361.0 79.018417 3629.0 79.054604 5725.0 79.49659 3069.0 80.025879 14061.0 81.033951 46471.0 82.412102 3112.0 83.049454 3910.0 84.959938 14603.0 91.054832 3056.0 92.390068 3436.0 93.033653 76022.0 94.041382 11852.0 95.013046 14334.0 95.049263 91153.0 97.028458 5384.0 97.064888 6668.0 99.044243 3391.0 107.049118 6054.0 109.028778 5125.0 110.03598 5845.0 111.043938 44860.0 113.059891 5105.0 119.012932 3303.0 121.028473 547403.0 122.035942 5666.0 123.044357 32414.0 125.059647 72064.0 135.043945 4625.0 137.023224 4208.0 137.060089 5235.0 138.031174 150832.0 141.054596 15606.0 144.056931 6495.0 149.023422 11066.0 151.039047 47867.0 151.075241 13621.0 153.054901 34808.0 154.062592 6826.0 155.034363 6732.0 155.048325 3799.0 159.080017 3676.0 163.038452 3570.0 166.026108 161440.0 166.041702 6530.0 167.070053 4190.0 171.043167 3494.0 176.046982 13520.0 176.085114 3044.0 177.054764 16956.0 178.062439 12699.0 180.040802 3894.0 180.420135 4474.0 181.04953 3492163.0 181.681976 3564.0 184.036621 182817.0 187.076096 10899.0 191.070389 59811.0 191.106018 2939.0 199.040253 4042.0 199.060181 11308.0 204.077606 5347.0 210.951645 5754.0 217.087448 4241.0 219.101471 18281.0 229.084869 3304.0 233.080414 12181.0 247.097412 21724.0 275.091217 1412894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117251 PEPMASS=262.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-furylmethyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2ccco2)c1 INCHI=InChI=1S/C14H15NO4/c1-17-12-6-10(7-13(8-12)18-2)14(16)15-9-11-4-3-5-19-11/h3-8H,9H2,1-2H3,(H,15,16) INCHIAUX=NFSCFAIZMPDNDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117251 SCANS=14817 50.01556 3734.0 51.023529 12728.0 53.039108 84207.0 56.434502 2734.0 56.784111 2526.0 56.965302 3002.0 57.117229 2929.0 68.026077 4652.0 77.039047 3433.0 79.018646 3903.0 79.054573 15861.0 81.033813 3364133.0 84.960068 10226.0 86.76133 2849.0 90.160583 2942.0 91.054527 19067.0 94.041611 14101.0 95.049149 6068.0 107.049332 2848.0 109.064713 35958.0 121.064751 68848.0 122.036209 183487.0 125.059677 48676.0 127.157043 2715.0 135.05513 11405.0 137.059357 22971.0 139.075104 23820.0 151.075363 871800.0 155.070206 673211.0 165.054626 2261069.0 178.086685 4153.0 194.081131 333761.0 196.056137 2870.0 262.106964 89939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117252 PEPMASS=284.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-furylmethyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2ccco2)c1 INCHI=InChI=1S/C14H15NO4/c1-17-12-6-10(7-13(8-12)18-2)14(16)15-9-11-4-3-5-19-11/h3-8H,9H2,1-2H3,(H,15,16) INCHIAUX=NFSCFAIZMPDNDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117252 SCANS=14818 50.606911 1938.0 56.965401 2117.0 68.382362 1939.0 68.386658 2463.0 79.442719 2081.0 81.033684 3331.0 81.173653 2343.0 157.985016 2254.0 159.158005 2291.0 191.665558 2395.0 235.268127 2353.0 248.225037 2522.0 260.932434 11536.0 284.088989 389483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117253 PEPMASS=549.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(3,4,5-trimethoxyp henyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C30H32N2O8/c1-34-23-11-17-8-9-31-22(20(17)15-25(23)36-3)10-18-12-24(35-2)26(37-4)16-21(18)32-30(33)19-13-27(38-5)29(40-7)28(14-19)39-6/h8-9,11-16H,10H2,1-7H3,(H,32,33) INCHIAUX=ZWOBSNLZDLBVGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117253 SCANS=14819 76.581017 9050.0 76.585258 6112.0 77.038948 35557.0 78.04673 39371.0 79.018227 10214.0 79.054466 956303.0 80.06234 11156.0 81.028099 9921.0 81.033684 479097.0 81.070099 522476.0 82.041351 25540.0 83.012589 8522.0 83.0494 61278.0 85.028664 44987.0 91.054497 72111.0 92.025429 42645.0 93.033569 54716.0 94.041313 138273.0 95.049179 172178.0 95.055946 6853.0 96.020523 9944.0 96.056969 378083.0 97.028259 42411.0 97.064751 25021.0 98.036209 12134.0 99.044052 33733.0 104.283546 7100.0 105.033386 25981.0 105.044907 23729.0 106.041092 21246.0 107.012604 25531.0 107.049049 106218.0 108.056877 179746.0 109.02829 119451.0 109.064713 850457.0 110.035873 5939.0 110.072693 9510.0 111.044243 38488.0 111.080353 250559.0 113.023216 201924.0 113.059471 164295.0 121.028351 125198.0 121.064407 12538.0 122.036057 667160.0 123.04406 57883.0 124.051788 1158349.0 125.02314 24266.0 125.059563 34735.0 126.031013 13050.0 127.038452 38088.0 128.046585 383330.0 135.043884 53389.0 135.054779 11015.0 137.023148 223636.0 137.059586 24223.0 139.039139 36643.0 139.075211 2247884.0 140.04718 23048.0 141.018066 416847.0 141.054459 40601.0 142.064636 7878.0 143.070236 124738.0 151.038666 285295.0 152.046585 2926769.0 153.079193 5548.0 155.033508 40827.0 156.041519 810383.0 162.031723 13036.0 165.054642 22425.0 166.026581 13503.0 167.033905 24963.0 167.069809 58179.0 170.056778 62431.0 171.067154 166427.0 172.074051 7341.0 175.07579 9402.0 179.033768 12825.0 180.040665 52935.0 184.036377 221704.0 185.080582 227916.0 187.062881 10129.0 188.070496 26071.0 190.085632 37595.0 194.347595 6704.0 194.364151 6865.0 195.064957 18747512.0 195.768997 7174.0 202.085907 314899.0 203.094986 7153.0 204.064636 8015.0 221.080505 33968.0 250.08577 45893.0 263.09375 11865.0 264.066925 6593.0 278.080505 89185.0 279.088348 71828.0 280.095795 13125.0 292.096252 64079.0 293.103607 187113.0 294.074554 9728.0 294.111877 191611.0 306.074646 21139.0 307.08078 11741.0 307.120117 51417.0 308.08783 18538.0 321.09906 37776.0 322.106476 1926469.0 323.109344 9189.0 329.096161 6493.0 335.102814 29571.0 337.129791 331816.0 338.137451 83285.0 339.106232 26455.0 339.138947 10140.0 349.122772 6463.0 353.150055 7374.0 355.164734 8742.0 365.119507 8663.0 368.738342 5924.0 379.145813 7668.0 380.156281 6339.0 381.158783 10835.0 387.13562 9614.0 395.136902 13278.0 397.114899 7171.0 402.155243 8243.0 407.144684 6200.0 408.144928 39705.0 409.153412 30617.0 410.12558 6905.0 411.132935 26005.0 412.144836 9476.0 415.127228 10428.0 423.128693 46541.0 424.180023 8652.0 425.152466 72230.0 427.128632 11650.0 428.146759 6884.0 429.144043 39342.0 437.15152 7241.0 439.126862 65097.0 439.170349 35374.0 440.139862 25420.0 441.139557 27733.0 441.194794 8032.0 442.166962 12601.0 443.126068 11206.0 445.173431 20330.0 451.129791 10917.0 453.14447 120176.0 454.15448 7023.0 455.157257 61845.0 457.136688 122400.0 458.14447 27456.0 460.165375 6307.0 465.140839 8118.0 467.121033 23666.0 467.166656 21129.0 468.132385 7169.0 469.180298 159138.0 470.152588 37451.0 471.162384 100076.0 472.158905 9541.0 473.169495 175250.0 474.154694 28709.0 481.136719 63523.0 483.154449 69893.0 485.128174 312902.0 487.186066 108829.0 488.170105 59088.0 497.169342 238379.0 499.146667 135517.0 500.168854 7516.0 501.080963 10682.0 501.164795 383538.0 504.199677 51434.0 515.180542 732444.0 531.211548 973468.0 533.193665 9315.0 534.197144 85726.0 549.22229 16100544.0 680.457458 6204.0 1005.179749 6181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117254 PEPMASS=571.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(3,4,5-trimethoxyp henyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C30H32N2O8/c1-34-23-11-17-8-9-31-22(20(17)15-25(23)36-3)10-18-12-24(35-2)26(37-4)16-21(18)32-30(33)19-13-27(38-5)29(40-7)28(14-19)39-6/h8-9,11-16H,10H2,1-7H3,(H,32,33) INCHIAUX=ZWOBSNLZDLBVGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117254 SCANS=14820 73.554207 3636.0 73.685333 3188.0 82.561836 3195.0 92.375473 3851.0 201.01619 5052.0 203.031693 5226.0 263.493042 2989.0 279.026367 5203.0 322.108093 15555.0 361.118683 5485.0 511.839508 3887.0 555.176025 3122.0 556.175964 5833.0 571.204773 2969192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117255 PEPMASS=547.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(3,4,5-trimethoxyp henyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C30H32N2O8/c1-34-23-11-17-8-9-31-22(20(17)15-25(23)36-3)10-18-12-24(35-2)26(37-4)16-21(18)32-30(33)19-13-27(38-5)29(40-7)28(14-19)39-6/h8-9,11-16H,10H2,1-7H3,(H,32,33) INCHIAUX=ZWOBSNLZDLBVGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117255 SCANS=14821 119.050072 5365.0 137.024368 6518.0 149.060486 3809.0 153.019196 6745.0 153.05603 3674.0 168.043488 11689.0 168.445038 2992.0 168.544922 3501.0 188.061829 3005.0 206.898941 3652.0 209.081482 20194.0 209.794998 6199.0 210.076981 82469.0 248.036697 4463.0 251.0858 3566.0 257.033661 3609.0 262.051208 4490.0 263.058258 16009.0 264.055359 18807.0 265.063934 3888.0 276.030151 25687.0 278.032684 11786.0 279.076935 22271.0 285.028687 19609.0 291.054169 18089.0 292.048676 36193.0 293.056702 46757.0 298.037231 3955.0 299.044434 4730.0 300.0513 33147.0 305.095215 3339.0 306.074005 5345.0 307.072083 118918.0 314.067841 4943.0 321.088196 12197.0 322.095612 48004.0 337.119965 6218.0 338.336151 3018.0 349.081665 3393.0 386.068604 3240.0 400.107422 3507.0 401.08316 3912.0 416.102295 4196.0 428.101746 3573.0 429.074554 5684.0 431.125336 4794.0 441.106873 15928.0 444.098816 11231.0 455.084473 3764.0 456.133087 5020.0 459.117279 6791.0 469.107849 13679.0 471.119598 4093.0 484.129395 4276.0 487.11615 15085.0 499.153961 3841.0 517.163025 40259.0 532.184998 232940.0 547.208679 965271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117256 PEPMASS=583.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}(3,4,5-trimethoxyp henyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C30H32N2O8/c1-34-23-11-17-8-9-31-22(20(17)15-25(23)36-3)10-18-12-24(35-2)26(37-4)16-21(18)32-30(33)19-13-27(38-5)29(40-7)28(14-19)39-6/h8-9,11-16H,10H2,1-7H3,(H,32,33) INCHIAUX=ZWOBSNLZDLBVGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117256 SCANS=14822 56.473122 2353.0 73.95993 2747.0 81.575974 2543.0 88.08699 2539.0 92.340446 2847.0 92.82695 2781.0 104.296341 3250.0 106.133347 2589.0 107.388443 2703.0 109.106781 3001.0 121.4114 2465.0 146.961243 29105.0 174.955841 28684.0 242.942856 18005.0 310.932709 4983.0 547.206299 26124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117257 PEPMASS=469.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(5-ethyl(1,3,4 -thiadiazol-2-yl))acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)s1 INCHI=InChI=1S/C23H21ClN4O3S/c1-4-21-26-27-23(32-21)25-20(29)12-17-13(2)28(19-10-9-16(31-3)11-18(17)19)22(30)14-5-7-15(24)8-6-14/h5-11H,4,12H2,1-3H3,(H,25,27,29) INCHIAUX=JYCJNBWCIPDSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117257 SCANS=14823 69.275658 3227.0 74.015327 4563.0 74.768433 3086.0 75.001328 148435.0 75.022987 38539.0 78.125633 3310.0 79.018021 34003.0 82.399933 3784.0 84.984688 5230.0 86.99968 243406.0 87.698303 3319.0 88.02153 34642.0 88.613876 4651.0 88.979408 4619.0 89.214333 3908.0 93.033073 4093.0 94.349564 4038.0 105.069763 5997.0 110.998917 31686.0 111.043266 6865.0 113.016434 63395.0 114.994202 17553.0 120.211304 4145.0 129.009918 77870.0 130.043137 1224574.0 131.072189 15180.0 138.994263 8940570.0 139.420059 4768.0 156.022217 220042.0 157.005432 6726.0 159.067581 73058.0 159.080444 5012.0 160.075256 16791.0 174.090988 1807184.0 175.09903 5505.0 202.086075 8721.0 245.006195 3748.0 247.098572 3741.0 262.085175 17739.0 265.069458 5090.0 268.029541 409133.0 276.101074 5525.0 276.489899 4142.0 277.107117 5126.0 282.030823 30955.0 282.065552 7651.0 296.047028 44538.0 297.05423 41723.0 312.077423 1005076.0 314.093628 54672.0 340.07251 322583.0 340.12085 6438.0 344.86673 3747.0 419.030304 14450.0 449.365021 4370.0 451.096649 15354.0 469.108276 2080422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117258 PEPMASS=467.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(5-ethyl(1,3,4 -thiadiazol-2-yl))acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)s1 INCHI=InChI=1S/C23H21ClN4O3S/c1-4-21-26-27-23(32-21)25-20(29)12-17-13(2)28(19-10-9-16(31-3)11-18(17)19)22(30)14-5-7-15(24)8-6-14/h5-11H,4,12H2,1-3H3,(H,25,27,29) INCHIAUX=JYCJNBWCIPDSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117258 SCANS=14824 67.029716 28737.0 72.986191 366814.0 74.424263 3221.0 92.995987 4066.0 111.000618 37852.0 118.681633 3218.0 123.803543 3435.0 128.028656 772520.0 135.99437 3143.0 153.010635 4246.0 154.00647 3484.0 154.990356 14834.0 157.052933 41842.0 158.061005 311408.0 165.141693 3310.0 172.076797 3834.0 179.001678 1138652.0 182.048462 3700.0 184.040237 162819.0 185.071976 7929.0 199.063721 210077.0 211.182938 6359.0 212.525421 3770.0 226.0616 2929.0 230.986679 3157.0 254.037979 29930.0 255.045746 74859.0 265.029144 19129.0 266.015198 119690.0 266.038696 82258.0 266.989075 7004.0 267.045227 182262.0 268.054108 24527.0 269.061218 152265.0 270.069855 5706.0 278.03894 6660.0 279.045563 77287.0 280.019012 4570.0 280.052673 7873.0 281.024475 7740.0 282.033356 217180.0 282.068329 46680.0 294.032562 7262.0 294.068939 19392.0 295.0401 59113.0 296.048859 6494.0 297.056213 177600.0 310.063171 21070.0 312.079041 20714.0 323.035767 24038.0 329.044189 4892.0 338.059052 396549.0 380.080688 192791.0 416.787415 4277.0 467.094971 2799326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117259 PEPMASS=491.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(5-ethyl(1,3,4 -thiadiazol-2-yl))acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)s1 INCHI=InChI=1S/C23H21ClN4O3S/c1-4-21-26-27-23(32-21)25-20(29)12-17-13(2)28(19-10-9-16(31-3)11-18(17)19)22(30)14-5-7-15(24)8-6-14/h5-11H,4,12H2,1-3H3,(H,25,27,29) INCHIAUX=JYCJNBWCIPDSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117259 SCANS=14825 102.57309 2776.0 118.653931 3383.0 133.52771 2877.0 136.20697 3397.0 138.993866 4623.0 152.02504 12107.0 291.523834 3202.0 336.074158 16594.0 362.052399 23312.0 401.946136 3269.0 491.089233 1967523.0 491.183044 507203.0 509.103027 13305.0 509.196594 20121.0 519.61908 3799.0 532.11499 24655.0 532.21283 18556.0 912.325073 3881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117260 PEPMASS=935.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(5-ethyl(1,3,4 -thiadiazol-2-yl))acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1nnc(N=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)s1 INCHI=InChI=1S/C23H21ClN4O3S/c1-4-21-26-27-23(32-21)25-20(29)12-17-13(2)28(19-10-9-16(31-3)11-18(17)19)22(30)14-5-7-15(24)8-6-14/h5-11H,4,12H2,1-3H3,(H,25,27,29) INCHIAUX=JYCJNBWCIPDSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117260 SCANS=14826 67.0299 3894.0 72.986252 60965.0 73.967339 4832.0 104.304497 3823.0 118.675453 4488.0 128.028564 71194.0 158.061279 52036.0 179.001724 168789.0 184.040237 37983.0 194.880722 4618.0 199.064316 25805.0 209.055847 8114.0 209.075455 5478.0 255.044861 6383.0 266.041718 13124.0 267.044891 27622.0 269.062622 18614.0 279.046234 7287.0 282.032776 33738.0 297.05661 23001.0 338.058746 29848.0 341.334167 3487.0 347.23053 4279.0 363.352478 4820.0 376.705048 3608.0 380.079865 17974.0 467.095032 593159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117261 PEPMASS=298.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-phenyl-2-(phenylcarbonylamino)propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H19NO3/c1-2-22-18(21)16(13-14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,20) INCHIAUX=WTVXOKSBXDTJEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117261 SCANS=14827 50.01569 12505.0 51.02335 30473.0 53.03904 200820.0 55.018372 11624.0 55.935032 3192.0 57.52924 3032.0 63.586849 2481.0 68.997307 2853.0 70.584793 2572.0 71.040398 2638.0 77.038559 40160.0 81.033684 38040.0 83.859749 3263.0 84.959808 3216.0 95.049179 137724.0 102.856911 3034.0 103.054352 3833.0 104.297333 4416.0 105.033401 6150065.0 105.312042 4648.0 107.048683 7152.0 131.049484 4597.0 135.080368 7041.0 136.226654 3597.0 164.433716 3020.0 177.090759 13104.0 224.106628 1771006.0 252.101273 254745.0 280.132935 5967.0 298.142883 78722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117262 PEPMASS=320.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-phenyl-2-(phenylcarbonylamino)propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C18H19NO3/c1-2-22-18(21)16(13-14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,20) INCHIAUX=WTVXOKSBXDTJEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117262 SCANS=14828 53.47739 2156.0 88.448357 2239.0 111.918137 2598.0 118.666496 2674.0 126.699516 2055.0 136.224197 2981.0 157.987991 2852.0 163.639694 2226.0 197.461487 2363.0 243.739807 2268.0 320.124908 663456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117263 PEPMASS=379.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-4-({4-[(4-methylphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(C)cc4)CC3)c2c1 INCHI=InChI=1S/C23H26N2O3/c1-17-3-5-18(6-4-17)15-24-9-11-25(12-10-24)16-19-13-23(26)28-22-8-7-20(27-2)14-21(19)22/h3-8,13-14H,9-12,15-16H2,1-2H3 INCHIAUX=VLONLABMZBDAOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117263 SCANS=14829 50.015598 6226.0 51.02372 20539.0 55.018429 5244.0 56.050129 39276.0 57.549759 4422.0 63.023399 5975.0 65.039146 23735.0 70.065453 9500.0 77.038559 68311.0 79.054527 1639335.0 81.033669 41985.0 83.060623 934636.0 84.068367 250424.0 85.076477 67541.0 87.091309 5936.0 90.045868 5291.0 91.054657 6467.0 95.04921 140695.0 97.075951 46604.0 102.046127 6973.0 103.054268 928349.0 104.06221 11176.0 104.792633 31906.0 105.069893 31427276.0 105.348633 32907.0 148.112122 10520.0 150.128403 6187.0 157.988632 7098.0 161.060135 53555.0 163.075058 6714.0 175.075516 6577.0 177.054642 11412.0 189.055527 8766.0 190.065796 4610.0 191.070755 6390.0 204.101105 7018.0 230.081253 23782.0 232.097412 24624.0 273.122833 766055.0 274.132172 27598.0 275.13855 316507.0 275.172729 10715.0 293.118469 6071.0 379.200958 5662469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117264 PEPMASS=757.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-4-({4-[(4-methylphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(C)cc4)CC3)c2c1 INCHI=InChI=1S/C23H26N2O3/c1-17-3-5-18(6-4-17)15-24-9-11-25(12-10-24)16-19-13-23(26)28-22-8-7-20(27-2)14-21(19)22/h3-8,13-14H,9-12,15-16H2,1-2H3 INCHIAUX=VLONLABMZBDAOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117264 SCANS=14830 53.039108 4028.0 66.754883 3896.0 74.391586 3152.0 79.054527 35383.0 82.413887 3507.0 83.06076 23576.0 84.06839 5142.0 91.90583 3039.0 92.392036 3768.0 93.037277 3423.0 103.054443 20087.0 104.305969 3947.0 105.069977 794535.0 119.710533 3754.0 138.256439 3439.0 181.370605 3007.0 209.36116 3071.0 273.123383 6636.0 275.139191 4578.0 379.201111 381969.0 390.563049 3295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117265 PEPMASS=348.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)c1 INCHI=InChI=1S/C18H21NO6/c1-21-12-6-7-14(22-2)13(10-12)19-18(20)11-8-15(23-3)17(25-5)16(9-11)24-4/h6-10H,1-5H3,(H,19,20) INCHIAUX=SIFBHIPNISTHHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117265 SCANS=14831 51.023312 6794.0 53.039028 77767.0 55.018318 6115.0 65.038986 45832.0 66.046722 12220.0 67.05452 20432.0 68.997429 4656.0 69.033699 12664.0 71.049377 11575.0 75.044243 17772.0 77.381599 2681.0 78.046623 13291.0 79.054482 274994.0 81.033707 185338.0 81.064941 6095.0 81.070107 143921.0 82.041542 5073.0 83.049187 7652.0 85.028473 7275.0 87.746712 3026.0 89.727814 3117.0 91.054092 13944.0 92.025681 4742.0 93.033432 19071.0 94.041397 48921.0 95.049232 47187.0 96.057007 133569.0 97.028641 4038.0 97.064941 6664.0 99.043961 6185.0 104.282112 2993.0 105.033363 5906.0 105.044739 5096.0 106.041641 3612.0 107.012207 3914.0 107.048866 23128.0 108.056908 51354.0 109.028503 36181.0 109.064758 225423.0 111.043777 7085.0 111.080437 53283.0 113.023209 38386.0 113.059509 41331.0 121.028641 33094.0 121.064301 5837.0 122.03614 179406.0 123.044052 14384.0 124.051804 306861.0 125.059807 6332.0 127.038422 4148.0 128.0466 55711.0 135.044235 6120.0 137.023087 75961.0 137.059204 3990.0 139.038513 14703.0 139.075256 436827.0 141.018265 62755.0 141.054825 4792.0 143.069885 14197.0 151.038696 73427.0 152.046616 631426.0 154.062759 29636.0 155.034256 3933.0 156.041611 110948.0 157.965881 3029.0 165.042236 17320.0 167.035156 3269.0 167.069748 4338.0 169.086151 5899.0 170.056747 4619.0 180.041779 7130.0 184.036957 45908.0 185.080795 24808.0 195.065033 4249321.0 196.069275 3047.0 222.637405 2944.0 336.259186 3516.0 348.144226 59390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117266 PEPMASS=370.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)c1 INCHI=InChI=1S/C18H21NO6/c1-21-12-6-7-14(22-2)13(10-12)19-18(20)11-8-15(23-3)17(25-5)16(9-11)24-4/h6-10H,1-5H3,(H,19,20) INCHIAUX=SIFBHIPNISTHHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117266 SCANS=14832 57.05891 2374.0 76.281929 2464.0 76.71933 2235.0 89.684837 2334.0 114.250076 3088.0 116.098763 3360.0 355.102875 10483.0 370.125305 1436323.0 388.133484 5232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117267 PEPMASS=204.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-methylquinoline-4-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2ccccc2c(C(=O)O)c1O INCHI=InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15) INCHIAUX=RVGATDHHYVSTQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117267 SCANS=14833 53.31422 2706.0 64.40403 2824.0 77.03952 3695.0 81.729263 2812.0 82.393623 3112.0 84.9599 11892.0 96.794746 2856.0 103.054131 38487.0 115.054153 24194.0 116.951599 11832.0 130.064987 668755.0 134.060471 3224.0 134.962265 4761.0 142.064957 485177.0 144.043701 6299.0 158.05986 1386250.0 160.040161 3445.0 173.048248 4626.0 174.064011 3073.0 186.054688 3642454.0 204.065262 2131669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117268 PEPMASS=202.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-methylquinoline-4-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2ccccc2c(C(=O)O)c1O INCHI=InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15) INCHIAUX=RVGATDHHYVSTQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117268 SCANS=14834 51.586399 2143.0 68.943153 2178.0 75.189957 2116.0 92.389961 2310.0 107.304077 2129.0 111.723808 2173.0 116.05072 34489.0 116.928551 9652.0 119.626007 2794.0 130.066116 77504.0 142.335312 2417.0 157.053833 8465.0 158.061142 1377689.0 202.051056 239796.0 223.672791 2205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117269 PEPMASS=186.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-methylquinoline-4-carboxylic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2ccccc2c(C(=O)O)c1O INCHI=InChI=1S/C11H9NO3/c1-6-10(13)9(11(14)15)7-4-2-3-5-8(7)12-6/h2-5,13H,1H3,(H,14,15) INCHIAUX=RVGATDHHYVSTQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117269 SCANS=14835 50.694881 2466.0 52.667252 2618.0 53.039021 2607.0 64.842216 2369.0 65.064903 2399.0 77.039223 3290.0 81.508293 2959.0 84.959671 4129.0 89.038834 4610.0 92.049454 4608.0 93.033592 3627.0 103.054123 237656.0 104.048843 3330.0 111.043877 3561.0 113.732018 2536.0 115.054108 150392.0 115.9543 3447.0 116.04924 24941.0 128.049545 18094.0 130.065018 1384396.0 133.963837 3518.0 134.059586 16089.0 140.049454 19440.0 142.065002 671523.0 144.043472 7856.0 146.059937 16348.0 158.059891 1521209.0 173.046738 4341.0 185.489319 2459.0 186.054733 1221435.0 204.065308 732307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117270 PEPMASS=386.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-methoxyphenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl keton e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1 INCHI=InChI=1S/C19H19N3O4S/c1-24-13-7-5-12(6-8-13)21-19-22-18(20)17(27-19)16(23)11-4-9-14(25-2)15(10-11)26-3/h4-10H,20H2,1-3H3,(H,21,22) INCHIAUX=OWBQCPZBRPKYKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117270 SCANS=14836 51.02354 6865.0 53.039169 51481.0 56.386261 3115.0 59.990791 242803.0 65.039047 23969.0 66.046944 41067.0 66.741241 3392.0 67.054741 3657.0 68.025673 3888.0 68.997482 22194.0 69.033943 14615.0 71.732719 3366.0 71.990692 417556.0 73.599854 3162.0 73.951492 5858.0 77.03907 16018.0 79.017967 4310.0 79.054604 182263.0 81.033707 7818.0 81.070343 32788.0 82.041634 15021.0 83.049423 4044.0 87.00148 188253.0 87.007584 6639.0 91.054489 13785.0 92.025803 18637.0 94.041573 107624.0 95.04921 35156.0 98.036484 29195.0 99.985497 3897.0 104.282127 3618.0 105.011742 6280.0 105.033562 12619.0 105.044823 5144.0 107.049156 23562.0 108.044456 4556.0 108.057198 33927.0 109.028549 42154.0 109.064842 126592.0 111.00766 22728.0 114.012207 4489.0 114.99617 438304.0 121.028587 34904.0 122.026787 6925.0 122.0364 134473.0 122.060066 178622.0 123.06781 4966.0 124.075798 5103.0 125.059547 16650.0 126.031273 67952.0 134.06012 917975.0 135.044937 5003.0 135.055466 18148.0 137.022919 4650.0 137.059708 7192.0 138.025482 3445.0 140.029022 14645.0 141.054474 21733.0 147.055283 5464.0 148.063248 79489.0 149.024185 37415.0 149.07103 928240.0 154.009796 3085.0 154.02594 30478.0 155.070328 98741.0 161.07077 5142.0 162.054779 43745.0 162.079681 7486.0 164.070694 5290.0 165.054642 1867004.0 166.007111 4629.0 166.032455 20703.0 169.032074 58056.0 175.050369 5800.0 176.082748 8420.0 177.022568 4372.0 177.07933 49900.0 178.032181 488125.0 181.031387 49793.0 186.023926 3755.0 186.582397 3579.0 187.074066 18007.0 192.011566 35436.0 193.044189 29282.0 194.050034 7212.0 196.018906 5370.0 197.131836 3332.0 205.020111 36247.0 205.03447 7631.0 207.035172 14888.0 208.042587 15688.0 209.027008 29774.0 209.038742 21640.0 210.047012 6981.0 220.006989 36520.0 220.053925 512625.0 221.014374 24229.0 221.062042 4764.0 222.045792 21636.0 222.069641 18973.0 233.024933 28756.0 236.037292 208344.0 237.032761 66426.0 238.041779 17110.0 248.048752 1301029.0 253.063324 37453.0 262.028046 7874.0 339.042419 4554.0 341.077576 4181.0 342.089874 6022.0 352.072662 8290.0 369.072388 13475.0 370.085358 52800.0 371.093323 19742.0 385.10437 21765.0 386.116699 4104691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117271 PEPMASS=384.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-methoxyphenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl keton e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1 INCHI=InChI=1S/C19H19N3O4S/c1-24-13-7-5-12(6-8-13)21-19-22-18(20)17(27-19)16(23)11-4-9-14(25-2)15(10-11)26-3/h4-10H,20H2,1-3H3,(H,21,22) INCHIAUX=OWBQCPZBRPKYKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117271 SCANS=14837 55.765511 2543.0 56.425819 2539.0 65.998154 97575.0 66.74543 4017.0 67.018639 4238.0 68.264053 2965.0 70.333946 3027.0 70.983147 6589.0 72.975197 3413.0 85.970428 3119.0 92.381416 4610.0 92.476257 2736.0 97.963402 6122.0 97.970573 161483.0 99.878273 2606.0 104.288933 2643.0 118.029984 15823.0 123.008957 18664.0 123.045197 20567.0 132.033005 1250168.0 133.016495 4633.0 133.040955 33812.0 134.99115 3961.0 136.21727 3815.0 138.985886 100289.0 145.040756 11777.0 147.056351 3838.0 148.040771 12954.0 158.036362 4204.0 160.040588 4346.0 162.001862 41174.0 166.027435 4899.0 180.997345 4569.0 192.012985 6461.0 195.012161 11851.0 196.020004 11517.0 197.02742 6695.0 203.004562 5771.0 204.98465 22158.0 205.00473 3205.0 205.991699 37033.0 209.028244 4253.0 210.422134 3871.0 211.04306 6607.0 220.007843 16367.0 220.992752 5669.0 221.015366 92162.0 221.037674 4634.0 231.011429 11916.0 231.994003 9390.0 235.032288 3295.0 236.038086 50249.0 245.998001 13831.0 267.047211 12803.0 283.043518 6139.0 295.041595 20685.0 311.038483 18819.0 321.076233 4007.0 324.047607 4469.0 339.03183 107444.0 354.055725 86020.0 369.078888 349214.0 384.102509 1131522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117272 PEPMASS=408.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-2-[(4-methoxyphenyl)amino](1,3-thiazol-5-yl) 3,4-dimethoxyphenyl keton e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1 INCHI=InChI=1S/C19H19N3O4S/c1-24-13-7-5-12(6-8-13)21-19-22-18(20)17(27-19)16(23)11-4-9-14(25-2)15(10-11)26-3/h4-10H,20H2,1-3H3,(H,21,22) INCHIAUX=OWBQCPZBRPKYKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117272 SCANS=14838 50.967339 2409.0 60.541168 2490.0 85.68486 2835.0 90.827583 2419.0 92.381523 3207.0 129.1371 2193.0 136.650009 2464.0 141.120285 2221.0 145.38887 2887.0 157.976425 2588.0 228.646423 2307.0 356.025116 2460.0 408.098694 208737.0 419.396759 2723.0 426.107819 4047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117273 PEPMASS=394.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[((1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-1 1-yl)thioxomethyl]amino}butane-1,4-dioate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)OC INCHI=InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)/t11-,12-,13?/m0/s1 INCHIAUX=AXQDYRNYPVQJIH-VYAYZGMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117273 SCANS=14839 60.547611 3340.0 65.111397 2702.0 66.752167 3169.0 68.049957 3752.0 71.990593 19814.0 74.006317 63542.0 77.374947 2996.0 80.049896 5187.0 92.263458 3008.0 92.392448 3866.0 96.044456 4704.0 102.001007 88690.0 103.03894 17736.0 106.064957 4278.0 108.044312 5246.0 109.052048 11876.0 111.985069 17758.0 112.02153 34207.0 113.023376 31414.0 117.057091 6798.0 118.065353 5181.0 122.059769 4408.0 129.069565 5255.0 130.065384 6005.0 131.073395 5183.0 132.044601 82701.0 132.081024 3387.0 133.052368 67100.0 134.060089 30487.0 136.225967 3161.0 141.048325 35043.0 143.072937 2995.0 144.080704 13064.0 145.052353 6111.0 146.060165 120123.0 146.09639 39594.0 148.075912 176370.0 154.065002 5665.0 156.081055 19794.0 158.060242 108206.0 158.073959 5896.0 159.067947 22744.0 160.075897 878051.0 161.083755 50142.0 162.091171 4003.0 172.07579 111132.0 174.091568 486442.0 185.071686 4799.0 187.086975 64646.0 189.101974 4522.0 190.033203 4150.0 191.117996 234548.0 199.085693 22845.0 200.09491 14682.0 204.048111 16553.0 205.135574 3117.0 216.047333 4799.0 216.113434 23825.0 217.097412 6348.0 233.074463 1160906.0 240.112228 5579.0 284.084137 4814.0 286.101044 24205.0 288.079834 15018.0 299.878174 3879.0 302.095795 281089.0 316.110321 16333.0 318.128906 11960.0 330.090424 17276.0 334.122101 257864.0 344.105194 3264.0 362.116943 980133.0 376.908478 3221.0 394.143433 425271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117274 PEPMASS=416.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[((1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-1 1-yl)thioxomethyl]amino}butane-1,4-dioate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)OC INCHI=InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)/t11-,12-,13?/m0/s1 INCHIAUX=AXQDYRNYPVQJIH-VYAYZGMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117274 SCANS=14840 51.93433 3279.0 114.657959 3367.0 118.771881 3291.0 211.785706 5118.0 212.091843 25494.0 213.09996 1947152.0 226.014389 107919.0 231.110779 26129.0 238.094727 102419.0 254.125778 60615.0 268.107819 12385.0 272.083008 90339.0 300.136963 27827.0 324.078369 18468.0 356.103027 7262.0 384.102783 3660.0 416.124969 7797070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117275 PEPMASS=392.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[((1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-1 1-yl)thioxomethyl]amino}butane-1,4-dioate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)OC INCHI=InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)/t11-,12-,13?/m0/s1 INCHIAUX=AXQDYRNYPVQJIH-VYAYZGMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117275 SCANS=14841 53.07486 2464.0 57.975189 307543.0 58.608181 2152.0 66.751793 3060.0 73.02919 24558.0 73.338753 2662.0 73.968109 2360.0 80.583733 2329.0 92.393333 3158.0 94.029839 4183.0 104.302269 3019.0 120.045174 3154.0 121.189903 2798.0 122.549553 2518.0 123.50248 2418.0 144.996353 3138.0 146.060944 13653.0 148.136734 2918.0 202.018463 2500.0 210.47551 2417.0 248.086395 59103.0 248.113373 2945.0 332.106964 5135.0 360.102539 4060.0 392.128754 164592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117276 PEPMASS=428.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="dimethyl 2-{[((1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-1 1-yl)thioxomethyl]amino}butane-1,4-dioate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N=C(S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)OC INCHI=InChI=1S/C18H23N3O5S/c1-25-16(23)7-13(17(24)26-2)19-18(27)20-8-11-6-12(10-20)14-4-3-5-15(22)21(14)9-11/h3-5,11-13H,6-10H2,1-2H3,(H,19,27)/t11-,12-,13?/m0/s1 INCHIAUX=AXQDYRNYPVQJIH-VYAYZGMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117276 SCANS=14842 66.763206 2358.0 68.371819 2205.0 73.029022 2983.0 82.335037 2205.0 82.422668 2683.0 92.403969 2545.0 103.920097 9921.0 104.315331 2808.0 118.687012 2963.0 133.353821 2621.0 158.013596 3132.0 216.328293 2874.0 248.086761 3857.0 291.882355 18278.0 317.601044 2803.0 385.857361 2816.0 392.128723 50136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117277 PEPMASS=372.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(5-chloro-3-methylpyrazolyl)phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc1OC INCHI=InChI=1S/C19H18ClN3O3/c1-12-10-18(20)23(22-12)15-7-5-14(6-8-15)21-19(24)13-4-9-16(25-2)17(11-13)26-3/h4-11H,1-3H3,(H,21,24) INCHIAUX=GYMKYFLPGYGFAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117277 SCANS=14843 53.039059 45417.0 53.041389 2914.0 53.539421 3083.0 55.018349 5756.0 65.039032 24780.0 66.046608 24377.0 68.997383 23751.0 69.033752 11384.0 73.954857 4507.0 75.044403 2633.0 77.038986 13193.0 78.046822 3380.0 79.054497 142945.0 81.033997 4082.0 81.070053 36488.0 82.042038 10124.0 82.397034 3112.0 83.049271 3829.0 84.96003 2928.0 91.054314 103416.0 93.789787 3072.0 94.041351 61810.0 95.012909 4451.0 95.04921 19828.0 98.03627 30603.0 105.0336 17254.0 105.044441 3393.0 107.048912 26798.0 109.028397 60859.0 109.064697 77231.0 111.007668 30483.0 118.065376 3316.0 121.028442 20107.0 122.036079 130987.0 124.051804 178131.0 126.031113 85194.0 128.0495 16129.0 133.028061 5338.0 133.05217 18796.0 135.043976 3615.0 139.075104 48331.0 141.054337 25446.0 145.076065 14438.0 146.059875 14078.0 149.023239 19763.0 151.038696 124166.0 154.025711 13971.0 155.070175 130494.0 157.062592 5072.0 165.054459 4229697.0 170.070221 3704.0 172.086334 14574.0 173.070648 5206.0 197.083633 3643.0 198.065628 16245.0 206.047577 76879.0 207.055374 32898.0 209.047455 5797.0 218.097153 5135.0 219.091812 32159.0 221.070282 3519.0 228.201508 3129.0 234.042648 61422.0 237.081528 6960.0 239.097397 184846.0 255.090683 15771.0 264.090546 4230.0 267.091492 47368.0 270.079254 40559.0 271.046631 3950.0 282.101868 5465.0 284.302826 3685.0 292.10376 6052.0 294.10199 12799.0 320.102356 34022.0 328.083099 14538.0 332.077637 3619.0 336.131714 16075.0 352.140533 6610.0 356.078949 92509.0 357.086151 6644.0 370.132263 11910.0 372.107727 2377610.0 372.151459 432965.0 684.842163 3269.0 735.718079 3098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117278 PEPMASS=370.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(5-chloro-3-methylpyrazolyl)phenyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc1OC INCHI=InChI=1S/C19H18ClN3O3/c1-12-10-18(20)23(22-12)15-7-5-14(6-8-15)21-19(24)13-4-9-16(25-2)17(11-13)26-3/h4-11H,1-3H3,(H,21,24) INCHIAUX=GYMKYFLPGYGFAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117278 SCANS=14844 50.521511 2399.0 62.4972 2662.0 65.013893 3084.0 67.018562 22513.0 68.997688 13065.0 69.034218 68935.0 79.018562 11277.0 81.034233 16541.0 93.034119 11014.0 95.013817 47355.0 97.029404 39873.0 104.476372 2720.0 105.021912 440256.0 107.013802 114570.0 108.021393 3937.0 109.769867 2896.0 115.007088 3190.0 118.992157 2778.0 121.029266 22386.0 123.008568 42627.0 125.024132 19197.0 128.037537 4719.0 130.05304 5944.0 136.223755 2719.0 137.02475 3628.0 138.03154 3335.0 141.045868 4782.0 149.011185 15446.0 157.040253 24297.0 158.035721 13776.0 182.035767 103397.0 191.060944 9632.0 196.050217 3604.0 207.056183 11130.0 209.581558 4306.0 217.076233 15473.0 219.056351 47842.0 234.041153 3425.0 235.049759 5064.0 236.059479 4330.0 245.058273 3288.0 247.051834 14221.0 249.067291 23175.0 251.081863 4181.0 252.078568 3389.0 261.056183 4490.0 262.039764 23654.0 263.045685 3532.0 264.054382 10919.0 265.061432 5959.0 268.063141 2793.0 273.055023 4159.0 275.070862 6036.0 276.07782 20317.0 277.061035 14171.0 278.069946 9840.0 279.076111 12127.0 284.697937 2898.0 290.095306 3248.0 293.094482 6126.0 294.101288 15402.0 295.051727 12260.0 296.061737 3611.0 303.064362 10394.0 304.074036 4515.0 311.048584 11811.0 312.054352 14569.0 319.095734 26029.0 324.055145 38620.0 326.069885 30844.0 339.041534 85563.0 340.049377 183398.0 352.048462 13459.0 354.065338 98706.0 355.073212 69374.0 369.987915 27906.0 370.096191 969775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117279 PEPMASS=394.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(5-chloro-3-methylpyrazolyl)phenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc1OC INCHI=InChI=1S/C19H18ClN3O3/c1-12-10-18(20)23(22-12)15-7-5-14(6-8-15)21-19(24)13-4-9-16(25-2)17(11-13)26-3/h4-11H,1-3H3,(H,21,24) INCHIAUX=GYMKYFLPGYGFAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117279 SCANS=14845 52.546249 2509.0 92.373863 3469.0 146.274689 2585.0 303.189819 4986.0 303.223419 3287.0 318.856628 3240.0 394.092072 443819.0 412.102386 98645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117280 PEPMASS=406.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(5-chloro-3-methylpyrazolyl)phenyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc1OC INCHI=InChI=1S/C19H18ClN3O3/c1-12-10-18(20)23(22-12)15-7-5-14(6-8-15)21-19(24)13-4-9-16(25-2)17(11-13)26-3/h4-11H,1-3H3,(H,21,24) INCHIAUX=GYMKYFLPGYGFAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117280 SCANS=14846 54.460732 2127.0 56.47818 1926.0 56.777081 2213.0 66.752731 2175.0 73.961868 2822.0 74.118698 2292.0 92.391571 4287.0 105.021812 2657.0 118.668327 2994.0 126.990936 2468.0 154.279892 2159.0 197.893707 2228.0 199.433182 2252.0 208.922653 4538.0 225.880188 2259.0 290.701385 2665.0 340.048676 4687.0 370.096039 27018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117281 PEPMASS=332.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccc(OC)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C18H21NO5/c1-21-13-6-7-14(16(11-13)23-3)19-18(20)10-12-5-8-15(22-2)17(9-12)24-4/h5-9,11H,10H2,1-4H3,(H,19,20) INCHIAUX=LLGXFXYEAPFOKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117281 SCANS=14847 65.038963 20357.0 66.04673 18649.0 67.054718 3975.0 77.038612 3173.0 78.046761 4216.0 79.054398 18755.0 80.062103 28457.0 84.18335 2955.0 84.188751 3438.0 85.462784 3228.0 90.046547 7188.0 91.054413 75329.0 92.370262 4178.0 95.049278 34088.0 104.2799 3691.0 105.033653 16826.0 106.041054 21986.0 107.036049 11669.0 107.049057 244825.0 108.043739 11511.0 108.056778 128731.0 114.645523 3308.0 118.040947 17808.0 121.064651 5490.0 122.059914 393868.0 123.067657 121478.0 124.039253 189911.0 124.075844 3683.0 135.043869 64030.0 136.051987 72008.0 138.05455 17559.0 139.062683 1313528.0 151.075272 4250144.0 153.077988 15508.0 154.086075 4451382.0 195.065033 5768.0 209.258255 4100.0 209.279037 7029.0 287.740753 3749.0 332.148346 306653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117282 PEPMASS=354.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cc2ccc(OC)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C18H21NO5/c1-21-13-6-7-14(16(11-13)23-3)19-18(20)10-12-5-8-15(22-2)17(9-12)24-4/h5-9,11H,10H2,1-4H3,(H,19,20) INCHIAUX=LLGXFXYEAPFOKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117282 SCANS=14848 50.950211 2337.0 58.28352 2351.0 73.783913 2790.0 92.369507 3676.0 118.644478 3334.0 126.432442 2567.0 130.554214 2343.0 140.878967 2338.0 157.958786 2765.0 215.051224 2461.0 224.764648 2360.0 339.106079 3478.0 354.130493 1903090.0 372.141479 27262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117283 PEPMASS=187.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3,4-trihydrobeta-carbolin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1=NCCc2c1[nH]c1ccccc21 INCHI=InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14) INCHIAUX=FZHZQHNKCPJTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117283 SCANS=14849 55.05471 5095.0 55.93483 55665.0 55.993481 2559.0 56.94252 4339.0 60.938641 3600.0 71.929779 2864.0 72.937447 17066.0 74.863907 2669.0 74.953262 3595.0 77.941368 3480.0 83.08577 48777.0 84.959862 11838.0 88.021584 148356.0 90.947884 27308.0 92.09156 2668.0 103.054108 4425.0 105.069946 3156.0 105.934647 11221.0 113.963707 5203.0 115.054108 117980.0 116.049507 5191.0 116.951469 14864.0 117.057312 91112.0 117.069359 37646.0 117.959503 12064.0 118.065086 33938.0 118.942703 11802.0 118.967278 30311.0 123.945587 16496.0 128.950714 15475.0 130.064987 345942.0 131.072968 5102.0 131.977005 2809.0 132.080643 1554805.0 134.962051 7126.0 135.945099 6724.0 136.953812 4019.0 137.267502 2988.0 140.049423 4691.0 142.065033 304979.0 143.072357 31676.0 144.080612 471207.0 145.063934 2691.0 146.961075 12264.0 153.955963 3890.0 157.075684 30415.0 158.060501 152949.0 158.083572 310663.0 159.091522 2157666.0 160.075455 227532.0 163.940552 27264.0 169.075806 124179.0 169.092316 3804.0 170.059875 83534.0 181.950195 11421.0 187.086334 3152537.0 188.070312 36328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117284 PEPMASS=373.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3,4-trihydrobeta-carbolin-1-one CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1=NCCc2c1[nH]c1ccccc21 INCHI=InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14) INCHIAUX=FZHZQHNKCPJTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117284 SCANS=14850 50.70462 2352.0 55.152321 2444.0 66.734138 3419.0 69.258987 2660.0 71.204376 2685.0 71.273804 2768.0 104.269043 2654.0 115.053978 14017.0 117.05719 5402.0 130.064789 32034.0 132.080582 193626.0 142.064636 26862.0 143.073013 2867.0 144.080658 72488.0 157.95137 2446.0 158.060654 24123.0 158.083237 38122.0 159.091476 410529.0 160.075531 28100.0 169.075882 12216.0 170.059616 11145.0 187.086334 1084955.0 188.069611 4429.0 204.988266 2639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117285 PEPMASS=297.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C16H12N2O2S/c19-14(11-6-2-1-3-7-11)10-21-16-17-13-9-5-4-8-12(13)15(20)18-16/h1-9H,10H2,(H,17,18,20) INCHIAUX=LLAHCLJNKMLHCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117285 SCANS=14851 50.01561 4497.0 51.023491 12136.0 53.039028 74400.0 60.136681 2926.0 65.038933 87140.0 77.038834 12407.0 80.885727 2993.0 81.033859 21280.0 84.959969 15670.0 90.034019 22463.0 91.054283 2548442.0 92.049423 5622.0 95.049187 52381.0 105.033401 1694319.0 113.847954 3086.0 116.049316 252507.0 117.044594 48401.0 119.049133 92852.0 120.044319 71991.0 121.01091 6716.0 123.026627 10590.0 130.029129 19482.0 132.044083 56991.0 134.005585 3959.0 135.026047 29258.0 145.039474 480397.0 147.054932 42715.0 148.021194 5332.0 150.054932 4993.0 151.020813 23021.0 158.927841 4197.0 162.000595 108668.0 163.0504 17865.0 176.016937 20478.0 178.019577 18221.0 179.027481 11415.0 191.026337 23421.0 192.035248 17528.0 218.084656 3242.0 220.075241 57546.0 232.929169 4565.0 246.078613 5457.0 247.086578 4571.0 251.062653 28905.0 252.046936 13579.0 271.915833 3184.0 273.215576 3100.0 279.058014 1167616.0 297.068481 1856653.0 299.059509 6572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117286 PEPMASS=295.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C16H12N2O2S/c19-14(11-6-2-1-3-7-11)10-21-16-17-13-9-5-4-8-12(13)15(20)18-16/h1-9H,10H2,(H,17,18,20) INCHIAUX=LLAHCLJNKMLHCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117286 SCANS=14852 57.975262 32289.0 60.550529 2421.0 68.99543 4596.0 77.727638 2431.0 82.416328 4029.0 82.537483 2749.0 83.964928 2658.0 86.976387 2322.0 92.996109 3283.0 98.029472 2367.0 116.038208 11679.0 117.045776 5869.0 123.027542 29612.0 130.983154 3239.0 132.032928 15926.0 137.006485 2826.0 145.040878 387265.0 150.014832 3893.0 151.022598 26307.0 161.035904 373920.0 176.004593 14380.0 176.021927 60784.0 189.013168 28273.0 190.02095 1742699.0 220.077652 3747.0 224.651505 2964.0 230.986176 26340.0 233.619125 2745.0 235.087585 4334.0 252.05011 3591.0 254.986221 5339.0 295.05481 865345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117287 PEPMASS=319.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-phenylethan-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C16H12N2O2S/c19-14(11-6-2-1-3-7-11)10-21-16-17-13-9-5-4-8-12(13)15(20)18-16/h1-9H,10H2,(H,17,18,20) INCHIAUX=LLAHCLJNKMLHCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117287 SCANS=14853 66.742523 3486.0 69.468178 2562.0 76.862793 3126.0 82.397537 2593.0 104.284492 2631.0 179.822586 2429.0 319.05072 3016984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117288 PEPMASS=375.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EBELACTONE B CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(O)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1CC INCHI=InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m1/s1 INCHIAUX=UNBMQQNYLCPCHS-VYNDPHDASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117288 SCANS=14854 50.459179 32009.0 51.682529 33440.0 99.976334 35718.0 104.281616 52766.0 109.062538 42015.0 118.651451 36953.0 124.155159 34418.0 157.963364 36504.0 245.187302 2393013.0 251.229462 32991.0 262.214722 51651.0 262.266113 34505.0 289.176697 648000.0 331.260437 54841164.0 332.825165 51684.0 375.250061 5191625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117289 PEPMASS=335.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EBELACTONE B CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(O)C(C)C(=O)C(C)C=C(C)CC(C)C1OC(=O)C1CC INCHI=InChI=1S/C21H36O4/c1-8-13(4)18(22)16(7)19(23)14(5)10-12(3)11-15(6)20-17(9-2)21(24)25-20/h10,13-18,20,22H,8-9,11H2,1-7H3/b12-10+/t13-,14-,15+,16+,17+,18-,20+/m1/s1 INCHIAUX=UNBMQQNYLCPCHS-VYNDPHDASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117289 SCANS=14855 53.039181 3049.0 55.054749 137184.0 57.034241 3660.0 57.070278 5022.0 60.90559 2336.0 67.054749 11973.0 69.034058 9611.0 69.070267 126952.0 73.065147 5919.0 76.178658 2402.0 79.054619 12530.0 81.070183 41403.0 83.085831 31371.0 91.054604 3248.0 92.366951 2744.0 93.07 29146.0 95.085663 43279.0 97.065132 5558.0 97.101242 118891.0 99.080597 5668.0 105.070053 12050.0 107.085548 55365.0 109.065033 4550.0 109.101013 17477.0 111.080429 17850.0 111.116966 10664.0 116.683479 2319.0 119.085777 15153.0 121.101151 63380.0 123.080467 10823.0 123.116768 9268.0 125.096199 24992.0 127.075577 5816.0 127.112511 2422.0 131.085281 3061.0 133.101334 11996.0 135.116852 46224.0 137.096786 3732.0 137.132721 4855.0 139.112076 11708.0 145.102051 4301.0 149.132553 11818.0 151.112061 9364.0 153.127304 23229.0 159.116211 3102.0 163.111908 4619.0 165.163437 2475.0 167.143646 9996.0 173.131897 3431.0 175.14888 4327.0 177.127625 4904.0 191.142761 4916.0 193.159378 11660.0 200.600372 2284.0 209.154312 5890.0 247.168488 5131.0 260.708984 2351.0 265.216156 37001.0 279.231873 11923.0 291.266968 14021.0 317.247467 10294.0 335.124146 5441.0 335.216949 10239.0 335.257263 64352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117290 PEPMASS=383.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))-2H-benzo[3,4-d]1,3 -dioxolen-5-ylcarboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C19H14N2O5S/c22-18(12-2-4-15-17(8-12)26-10-25-15)21-19-20-13(9-27-19)11-1-3-14-16(7-11)24-6-5-23-14/h1-4,7-9H,5-6,10H2,(H,20,21,22) INCHIAUX=YAZJSFYDSOXMQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117290 SCANS=14856 50.015541 3891.0 50.128948 3553.0 51.023361 14477.0 53.002659 88788.0 55.018299 75048.0 63.023529 3269.0 65.038963 345609.0 67.018333 32405.0 68.997437 256679.0 69.033699 17909.0 71.012894 23253.0 75.896423 3252.0 76.379982 2750.0 78.081642 2808.0 88.572594 3596.0 95.01281 255838.0 97.028351 3913.0 107.96373 3224.0 109.028358 25958.0 121.028717 7105.0 123.007423 4818.0 125.023193 79106.0 136.205048 3948.0 137.023117 18028.0 139.038956 56911.0 146.00592 28961.0 149.023193 8580035.0 160.051498 15857.0 174.000702 20594.0 189.994293 4013.0 205.005859 4911.0 212.823639 3911.0 215.454575 4410.0 236.037247 17130.0 261.032135 48888.0 365.058868 68326.0 383.068817 3527288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117291 PEPMASS=381.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))-2H-benzo[3,4-d]1,3 -dioxolen-5-ylcarboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C19H14N2O5S/c22-18(12-2-4-15-17(8-12)26-10-25-15)21-19-20-13(9-27-19)11-1-3-14-16(7-11)24-6-5-23-14/h1-4,7-9H,5-6,10H2,(H,20,21,22) INCHIAUX=YAZJSFYDSOXMQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117291 SCANS=14857 57.975151 16536.0 93.034607 67517.0 104.292198 3154.0 108.991364 3042.0 118.029694 14779.0 118.659409 2845.0 118.992378 21223.0 121.029518 33000.0 143.02446 2903.0 146.011719 3052.0 146.024719 77126.0 159.019745 4233.0 161.03595 36527.0 162.985352 5049.0 168.98909 16274.0 171.019897 4438.0 172.027359 12852.0 176.005402 10806.0 177.012772 25576.0 177.996704 5352.0 180.989105 18553.0 186.976501 3220.0 186.997192 2875.0 189.030548 280800.0 202.02066 3444.0 202.991928 18088.0 203.028992 4224.0 203.999863 21777.0 204.987457 6332.0 205.007706 80404.0 216.988632 4504.0 227.550781 2697.0 228.986664 6485.0 229.010101 4101.0 230.986282 19680.0 232.030457 28081.0 233.037827 11166.0 244.9841 4637.0 263.046509 4139.0 264.052643 3212.0 266.986389 26150.0 280.005493 3821.0 281.038513 3374.0 290.988525 3388.0 292.049347 16604.0 294.981232 13519.0 297.033813 13032.0 298.017242 2909.0 309.035034 4484.0 320.042877 31796.0 325.028595 224215.0 326.012695 5357.0 340.984039 5977.0 351.045441 29503.0 353.023621 209100.0 360.976807 13317.0 380.976166 74942.0 381.054901 776487.0 652.164734 2685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117292 PEPMASS=405.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))-2H-benzo[3,4-d]1,3 -dioxolen-5-ylcarboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C19H14N2O5S/c22-18(12-2-4-15-17(8-12)26-10-25-15)21-19-20-13(9-27-19)11-1-3-14-16(7-11)24-6-5-23-14/h1-4,7-9H,5-6,10H2,(H,20,21,22) INCHIAUX=YAZJSFYDSOXMQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117292 SCANS=14858 70.709503 2550.0 84.668968 2647.0 92.377693 2943.0 109.357674 2289.0 118.654022 2822.0 164.424759 2845.0 202.75145 2948.0 208.674973 3968.0 208.695435 5618.0 405.050781 880897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117293 PEPMASS=447.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-be nzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1O INCHI=InChI=1S/C26H23ClN2O3/c1-32-24-11-10-15(13-22(24)30)26-25-21(28-19-8-4-5-9-20(19)29-26)12-16(14-23(25)31)17-6-2-3-7-18(17)27/h2-11,13,16,26,28-30H,12,14H2,1H3 INCHIAUX=LEWZYXRJQLNBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117293 SCANS=14859 60.116058 3101.0 61.554321 3397.0 92.049301 8506.0 102.04612 16640.0 103.05365 4450.0 104.298111 3798.0 116.04953 14741.0 117.057312 3823.0 119.060463 30847.0 125.014954 21347.0 130.065018 239088.0 131.060471 13702.0 132.0681 16336.0 133.075806 149397.0 137.015167 112191.0 137.059937 7585.0 138.99469 4312.0 140.049072 6980.0 143.060181 5337.0 156.067825 52085.0 156.078751 3515.0 157.075806 2020219.0 158.083359 48992.0 159.09137 22874.0 165.009979 216396.0 165.025864 6876.0 166.06514 13163.0 169.075363 5076.0 170.083344 79570.0 171.055374 5814.0 177.06691 6045.0 181.075958 4539.0 182.083893 17358.0 183.0914 135835.0 184.061493 4794.0 185.070618 1822141.0 191.024902 9400.0 197.07019 7281.0 198.078613 85225.0 201.053665 5544.0 202.07872 4639.0 211.086182 126337.0 219.091599 31568.0 220.681122 4305.0 242.096863 4252.0 244.100677 5384.0 245.106659 56444.0 246.114899 5724.0 255.068054 33168.0 259.121063 29386.0 261.101501 4718.0 261.896332 3282.0 265.042267 5481.0 269.107727 35042.0 270.088013 13026.0 270.118225 23895.0 273.103668 5193.0 279.06546 4692.0 281.082886 69710.0 285.100067 7637.0 286.109772 15318.0 287.117126 215764.0 288.125061 14038.0 293.089539 7214.0 295.098663 19653.0 297.077454 22749.0 303.930542 4447.0 305.083527 55457.0 322.089752 4393.0 323.093658 5648713.0 324.094757 4832.0 339.080444 3888.0 429.032776 4250.0 447.145905 326032.0 447.292358 22202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117294 PEPMASS=445.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-be nzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1O INCHI=InChI=1S/C26H23ClN2O3/c1-32-24-11-10-15(13-22(24)30)26-25-21(28-19-8-4-5-9-20(19)29-26)12-16(14-23(25)31)17-6-2-3-7-18(17)27/h2-11,13,16,26,28-30H,12,14H2,1H3 INCHIAUX=LEWZYXRJQLNBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117294 SCANS=14860 71.235107 2549.0 73.971046 2957.0 76.529877 3332.0 77.149483 2562.0 88.027321 2644.0 91.937302 2844.0 92.398773 4079.0 104.309113 3138.0 104.953842 6009.0 108.021622 68800.0 108.325233 2555.0 109.029327 60480.0 117.04554 5611.0 121.02919 5597.0 125.015747 3995.0 130.054108 2889.0 131.061203 296211.0 134.024628 68263.0 134.036163 5292.0 135.044739 3383.0 143.061356 11577.0 145.02919 9791.0 145.040649 27134.0 158.002243 3311.0 161.024292 3326.0 162.043686 13258.0 163.051544 6594.0 167.061386 11756.0 173.024597 3811.0 175.039902 5504.0 176.047531 4782.0 183.056198 17895.0 193.0746 2709.0 196.064392 5334.0 209.071747 12165.0 211.125916 2914.0 225.067337 6132.0 233.063766 3671.0 237.063446 2663.0 240.930069 3590.0 243.092194 3613.0 249.066483 35271.0 251.081772 13180.0 253.05368 5991.0 261.066467 19892.0 263.082245 20626.0 264.092407 11637.0 265.098083 3937.0 268.030853 2948.0 269.037201 4249.0 271.088135 14343.0 273.070587 2717.0 273.104279 6229.0 274.075867 5680.0 275.082764 3148.0 277.061646 18286.0 285.105865 3004.0 287.082855 14224.0 291.077637 38955.0 298.040344 41897.0 299.047272 24052.0 299.082947 34270.0 300.09024 220737.0 301.098328 6186.0 302.079803 3804.0 303.076935 4741.0 305.093262 13754.0 313.064301 14104.0 315.113831 41127.0 317.093475 5902.0 321.079224 19908.0 323.049469 6314.0 341.565155 3317.0 361.096405 2908.0 365.127625 11015.0 375.112579 45379.0 376.121094 30603.0 391.144989 5527.0 393.123718 5274.0 411.089447 12925.0 412.097412 35201.0 427.121979 131165.0 429.100677 10886.0 430.113007 3609.0 444.085632 20666.0 445.132172 1121502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117295 PEPMASS=491.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-be nzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1O INCHI=InChI=1S/C26H23ClN2O3/c1-32-24-11-10-15(13-22(24)30)26-25-21(28-19-8-4-5-9-20(19)29-26)12-16(14-23(25)31)17-6-2-3-7-18(17)27/h2-11,13,16,26,28-30H,12,14H2,1H3 INCHIAUX=LEWZYXRJQLNBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117295 SCANS=14861 50.508072 2195.0 64.576157 2345.0 66.761398 3181.0 73.974457 2639.0 78.161758 2555.0 92.404678 3524.0 92.993477 2482.0 108.021637 11565.0 109.02951 9502.0 131.061264 51404.0 134.024536 10614.0 145.041428 3376.0 207.429718 2572.0 208.13501 2647.0 212.825317 2712.0 249.067703 4213.0 251.484222 2557.0 263.081207 2686.0 271.5737 2444.0 273.7341 2550.0 291.075836 3677.0 298.041931 2939.0 299.081757 6103.0 300.090088 41171.0 375.115967 3203.0 427.120544 12855.0 445.131714 253814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117296 PEPMASS=469.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(3-hydroxy-4-methoxyphenyl)-2,3,4-trihydro-5H,10H,11H-be nzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1O INCHI=InChI=1S/C26H23ClN2O3/c1-32-24-11-10-15(13-22(24)30)26-25-21(28-19-8-4-5-9-20(19)29-26)12-16(14-23(25)31)17-6-2-3-7-18(17)27/h2-11,13,16,26,28-30H,12,14H2,1H3 INCHIAUX=LEWZYXRJQLNBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117296 SCANS=14862 55.277481 2976.0 77.761009 2967.0 99.208183 2826.0 117.443703 2588.0 118.664192 3262.0 237.939819 2635.0 263.455139 2684.0 469.128113 1929346.0 487.135986 6691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117297 PEPMASS=367.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2-furylcarbonyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(C(=O)c4ccco4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C21H22N2O4/c1-14-10-15(2)20-16(12-19(24)27-18(20)11-14)13-22-5-7-23(8-6-22)21(25)17-4-3-9-26-17/h3-4,9-12H,5-8,13H2,1-2H3 INCHIAUX=LONPXDVXMZRLCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117297 SCANS=14863 56.049931 7222.0 56.570091 2539.0 60.16523 3643.0 68.049919 39123.0 69.057632 13264.0 70.065407 7021.0 71.060921 3651.0 72.04509 3352.0 80.0494 3104.0 81.033699 22212.0 82.065567 5003.0 83.012947 14635.0 83.06057 57263.0 84.068451 56946.0 85.075928 3822.0 91.054337 106197.0 92.378906 4122.0 93.033012 3499.0 95.012863 1958207.0 97.076157 30387.0 98.083946 34912.0 103.054207 6825.0 105.069817 6603.0 108.044029 3628.0 111.05574 4893.0 112.038673 3730.0 113.022797 5276.0 115.054024 15711.0 116.061951 43972.0 117.07016 4461.0 119.085571 26535.0 121.027809 2976.0 124.36512 3525.0 128.06192 67123.0 128.351059 2893.0 129.069885 31121.0 131.085526 199620.0 138.054916 310253.0 141.069473 7512.0 142.076401 3591.0 143.085556 60839.0 144.05661 6687.0 145.064789 3986.0 145.835373 3417.0 147.080017 4963.0 159.080399 958001.0 161.096237 16979.0 164.070541 438555.0 166.667587 3232.0 169.064026 12969.0 175.075241 627323.0 179.081696 28208.0 181.096603 43503.0 185.095444 7048.0 187.075211 159818.0 189.090561 3507.0 193.097015 92492.0 197.095139 3386.0 200.107086 3912.0 202.122879 4948.0 225.090439 20730.0 228.102234 5025.0 229.134445 5594.0 230.117218 67358.0 252.100601 3313.0 253.085953 3405.0 255.149094 80076.0 257.128052 4255.0 271.144928 26515.0 282.768311 3893.0 299.138458 46384.0 317.148865 36098.0 324.122162 89624.0 337.110443 3140.0 339.169708 33126.0 367.164734 1466733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117298 PEPMASS=389.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2-furylcarbonyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(C(=O)c4ccco4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C21H22N2O4/c1-14-10-15(2)20-16(12-19(24)27-18(20)11-14)13-22-5-7-23(8-6-22)21(25)17-4-3-9-26-17/h3-4,9-12H,5-8,13H2,1-2H3 INCHIAUX=LONPXDVXMZRLCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117298 SCANS=14864 52.57819 2286.0 66.745461 2829.0 83.332207 2295.0 92.381844 2640.0 104.289627 3039.0 109.188118 2311.0 129.871719 2656.0 136.218857 2959.0 194.318008 2672.0 201.063446 10231.0 371.554535 2904.0 389.146484 1860926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117299 PEPMASS=339.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=119-47-1 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 INCHI=InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 INCHIAUX=KGRVJHAUYBGFFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117299 SCANS=14865 53.617519 2178.0 60.555969 2577.0 92.40815 2929.0 117.511078 2373.0 163.112686 193319.0 174.906708 2164.0 333.721375 2298.0 339.233215 96335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117300 PEPMASS=340.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=119-47-1 CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 INCHI=InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 INCHIAUX=KGRVJHAUYBGFFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117300 SCANS=14866 53.470581 2214.0 57.070278 27530.0 57.711842 2281.0 84.960243 2789.0 89.348389 2671.0 91.054283 16784.0 93.069908 10246.0 105.069443 22338.0 106.073463 4083.0 108.056686 27657.0 110.798462 2640.0 117.068977 3920.0 117.259087 2882.0 119.085419 67726.0 121.064667 235453.0 121.100983 16268.0 122.104446 3907.0 131.085114 4811.0 133.06488 6153.0 133.10112 64167.0 134.072464 3442.0 134.107483 3381.0 135.080109 30715.0 137.095932 72413.0 143.084579 3305.0 146.072388 3981.0 147.117065 4762.0 148.120148 3042.0 149.095963 556343.0 149.132019 21843.0 157.989792 3060.0 159.116913 3670.0 161.095886 243509.0 164.119446 191360.0 176.118958 5509.0 177.127167 414215.0 181.101151 2965.0 193.654968 2567.0 211.110565 3517.0 227.106537 11693.0 228.114105 17127.0 269.152954 17656.0 283.168793 11633.0 284.176025 245638.0 325.214783 12111.0 340.238281 269679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117301 PEPMASS=271.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)6-2-3-7(11)8(4-6)13(16)17/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=XNJVTNSOVUSNRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117301 SCANS=14867 59.716942 2303.0 86.038452 2131.0 101.604713 2484.0 114.019569 9330.0 114.589912 2218.0 127.611794 1984.0 130.288864 2016.0 138.807251 2402.0 155.985611 14068.0 181.957764 2232.0 188.974548 2169.0 194.997177 21678.0 197.992722 2349.0 204.990768 2922.0 210.820328 2122.0 213.016113 2609.0 238.986649 125823.0 271.013489 28153.0 271.154449 2738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117302 PEPMASS=273.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)6-2-3-7(11)8(4-6)13(16)17/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=XNJVTNSOVUSNRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117302 SCANS=14868 61.079369 2774.0 61.389481 2216.0 72.984352 5197.0 73.945053 3027.0 75.023483 3949.0 79.018112 25072.0 82.389481 2722.0 85.991737 23016.0 92.367699 2848.0 105.674118 2743.0 106.004929 29901.0 107.013023 3470.0 109.991768 93701.0 125.986656 86655.0 136.183929 2891.0 137.987244 13330.0 140.973801 28521.0 146.838104 2810.0 153.981964 31671.0 169.976471 1164415.0 171.980331 3620.0 183.008255 14737.0 183.979568 2130533.0 187.986801 10768.0 197.010559 27729.0 201.990204 40556.0 212.556351 3614.0 213.005981 463625.0 227.021667 20556.0 231.016617 81005.0 241.000763 279348.0 254.031448 5682.0 255.016739 26552.0 273.026917 30530.0 273.060394 5638.0 273.168304 6642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117303 PEPMASS=317.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)6-2-3-7(11)8(4-6)13(16)17/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=XNJVTNSOVUSNRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117303 SCANS=14869 64.315903 2143.0 73.95285 2352.0 82.400848 3140.0 86.986481 2838.0 92.378029 2795.0 92.995499 8823.0 112.985603 223342.0 130.993134 8668.0 131.967545 2163.0 155.985718 3728.0 180.973618 31434.0 180.990417 3856.0 194.996719 19735.0 204.989944 2355.0 212.617844 2347.0 238.986816 43749.0 248.960037 3338.0 253.452255 2794.0 271.012848 58655.0 314.107483 2306.0 316.986694 30689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117304 PEPMASS=255.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)6-2-3-7(11)8(4-6)13(16)17/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=XNJVTNSOVUSNRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117304 SCANS=14870 56.965271 26534.0 66.737419 2056.0 70.980713 20839.0 79.021446 13917.0 82.395447 2430.0 92.369186 2623.0 98.984016 2729.0 104.277496 1992.0 112.007156 3198.0 134.978577 32211.0 138.994843 11901.0 152.989151 20039.0 160.513901 4639.0 167.004791 4356.0 168.021301 3036.0 169.976013 4630.0 170.980103 3313.0 183.007874 43203.0 183.979401 65288.0 184.966965 2256.0 184.9832 12938.0 185.976837 9381.0 194.997543 4013.0 196.015976 3596.0 197.011017 75776.0 204.002991 26872.0 204.504425 4937.0 205.000732 13912.0 213.008118 29352.0 213.509079 9655.0 214.006943 18396.0 215.511276 12204.0 224.515961 3942.0 225.024872 2794.0 227.021881 57263.0 234.004654 12769.0 235.003693 3149.0 236.02272 2656.0 255.017014 9636.0 293.933441 2346.0 358.934631 2399.0 418.424652 2315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117305 PEPMASS=256.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzenecarbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C#N INCHI=InChI=1S/C14H13N3O2/c1-10-7-13(18)16(2)14(19)17(10)9-12-6-4-3-5-11(12)8-15/h3-7H,9H2,1-2H3 INCHIAUX=OYGOCOVQYGJSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117305 SCANS=14871 63.023571 113967.0 65.039124 34702.0 67.018204 411395.0 69.033852 43895.0 87.661507 25813.0 89.038719 2617946.0 90.033974 31749.0 92.378357 35972.0 96.043907 52290.0 103.05397 99102.0 110.023773 157119.0 115.041191 49072.0 115.054382 120949.0 115.726433 53904.0 116.049454 73883864.0 116.374313 46776.0 120.300613 23719.0 129.069717 112344.0 130.065048 979334.0 131.060303 39138.0 132.080765 48310.0 133.075912 2020935.0 134.059967 9912393.0 144.080688 31063.0 146.061844 36264.0 147.092056 120434.0 154.065094 332778.0 156.081024 340944.0 157.075943 2097870.0 157.607803 24916.0 158.060059 1337440.0 159.055389 121546.0 170.084885 26851.0 171.091934 415463.0 182.05925 39692.0 184.063431 101403.0 185.399643 27933.0 197.071198 62819.0 198.078964 127579.0 199.086411 13769776.0 212.117752 43077.0 215.081512 394527.0 225.066193 64146.0 256.107697 47817184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117306 PEPMASS=278.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzenecarbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C#N INCHI=InChI=1S/C14H13N3O2/c1-10-7-13(18)16(2)14(19)17(10)9-12-6-4-3-5-11(12)8-15/h3-7H,9H2,1-2H3 INCHIAUX=OYGOCOVQYGJSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117306 SCANS=14872 55.054749 11162.0 55.934929 3697.0 56.965321 3737.0 69.353889 2258.0 72.08123 2799.0 73.955963 3062.0 82.402519 2056.0 85.9534 1943.0 103.054123 9227.0 104.287193 2751.0 105.03334 14068.0 108.058563 2624.0 116.049004 2430.0 118.657791 3213.0 125.552994 2049.0 129.032898 2985.0 136.217484 2750.0 138.078262 3621.0 164.947266 4042.0 181.341354 2272.0 182.037674 2917.0 203.938766 3233.0 209.018814 20907.0 213.923065 3664.0 223.930923 19332.0 227.029449 41920.0 237.014221 2949.0 250.045197 5383.0 255.023514 9815.0 277.977753 125333.0 278.037872 17844.0 278.0896 279676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117307 PEPMASS=254.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzenecarbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C#N INCHI=InChI=1S/C14H13N3O2/c1-10-7-13(18)16(2)14(19)17(10)9-12-6-4-3-5-11(12)8-15/h3-7H,9H2,1-2H3 INCHIAUX=OYGOCOVQYGJSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117307 SCANS=14873 50.94722 2028.0 50.989559 2008.0 55.84201 2070.0 62.954941 2569.0 74.43718 2520.0 86.906036 2345.0 92.388901 2758.0 95.387482 2227.0 102.027992 3771.0 102.034958 58370.0 104.301041 2382.0 118.667923 2512.0 128.050491 5049.0 142.066162 4545.0 146.024857 5396.0 149.026901 2018.0 151.051025 9081.0 154.06604 15732.0 156.045929 4296.0 160.594894 2132.0 167.061111 2545.0 182.02977 2992.0 182.048676 13046.0 197.037064 4259.0 197.072021 25421.0 211.086365 2910.0 212.196854 2852.0 238.064056 3866.0 239.069962 37867.0 254.093735 498730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117308 PEPMASS=355.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-6-(1,2,3,4-tetrahydroquinolylsulfonyl)hydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc12 INCHI=InChI=1S/C19H18N2O3S/c1-13-11-19(22)20-17-9-8-15(12-16(13)17)25(23,24)21-10-4-6-14-5-2-3-7-18(14)21/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,20,22) INCHIAUX=NITQAVSQRVIHHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117308 SCANS=14874 56.144051 3504.0 60.81913 3463.0 73.965477 4160.0 75.365913 3291.0 82.390877 4179.0 89.038857 6856.0 90.046516 32203.0 91.054466 8002.0 104.049431 8669.0 104.06208 22770.0 104.275902 4290.0 105.070343 5547.0 106.065086 15752.0 107.072823 106546.0 111.96373 4437.0 115.054291 23521.0 117.057297 45641.0 118.041443 8569.0 118.065086 240466.0 122.060066 19467.0 130.06517 96919.0 131.072998 21419.0 132.08078 2475410.0 133.088577 4080662.0 134.060059 9012.0 135.067795 135188.0 140.049316 67081.0 141.057343 126694.0 147.067581 38946.0 148.075455 58965.0 150.055069 20064.0 150.091629 23011.0 158.059982 98284.0 159.053406 8313.0 159.067596 238618.0 160.075668 39895.0 162.054733 90403.0 163.062775 7872.0 173.046616 7634.0 174.055176 15881.0 175.062668 204275.0 176.07045 60409.0 180.048706 4519.0 190.363098 5004.0 190.378113 6223.0 191.057556 11569410.0 191.73999 7890.0 191.758972 7679.0 192.061401 7926.0 193.06192 54594.0 196.042877 5906.0 202.903107 4619.0 207.035568 18229.0 218.868683 8158.0 224.037399 192273.0 245.107773 16448.0 246.090897 5370.0 248.094055 7238.0 261.101837 9126.0 263.117401 69671.0 289.132385 7867.0 291.148407 15521.0 308.902466 5149.0 327.080414 18245.0 331.914276 4887.0 337.09967 3870.0 353.391693 5696.0 355.110626 7769539.0 358.49884 4462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117309 PEPMASS=353.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-6-(1,2,3,4-tetrahydroquinolylsulfonyl)hydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc12 INCHI=InChI=1S/C19H18N2O3S/c1-13-11-19(22)20-17-9-8-15(12-16(13)17)25(23,24)21-10-4-6-14-5-2-3-7-18(14)21/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,20,22) INCHIAUX=NITQAVSQRVIHHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117309 SCANS=14875 60.533989 3233.0 79.957108 269311.0 82.707176 2504.0 87.924911 4147.0 92.372032 2559.0 92.995552 3560.0 100.255493 2790.0 101.684898 3155.0 102.948807 12165.0 108.045502 12325.0 110.024986 5323.0 110.767616 2993.0 119.037048 2782.0 123.032471 5446.0 132.045425 25297.0 133.053238 14812.0 136.040482 10716.0 145.05336 12808.0 146.938293 4399.0 148.908249 2698.0 148.95726 3755.0 157.055328 6507.0 157.960648 3507.0 158.061478 11620.0 160.040482 1153409.0 161.048233 49046.0 173.048309 966338.0 176.034531 2928.0 185.368637 3343.0 188.035477 29175.0 216.989853 2937.0 266.986115 10585.0 353.096649 1391871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117310 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=IPRIGHIBTRMTDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117310 SCANS=14876 51.399601 2716.0 53.039139 16537.0 54.328308 2498.0 58.56628 2691.0 60.85627 2473.0 79.054443 2978.0 86.271683 2577.0 89.038696 15701.0 91.054283 18140.0 95.049088 13309.0 105.033417 159377.0 108.020203 10909.0 125.40786 3047.0 135.043762 61459.0 135.05452 4405.0 141.069687 3563.0 142.077637 10917.0 151.038849 106901.0 152.062149 18267.0 153.069717 38872.0 154.077011 3857.0 163.038574 63164.0 165.069366 4351.0 167.08577 3575.0 169.05043 3578.0 169.064804 15345.0 170.072266 28453.0 180.056702 18370.0 181.063965 28743.0 183.079605 2899.0 185.095749 13617.0 195.080139 56443.0 197.059494 15648.0 198.066757 11199.0 213.091019 44485.0 223.075531 5012.0 225.054016 19562.0 226.062119 771236.0 237.054886 4717.0 240.077789 13392.0 251.06987 4401.0 254.056824 353941.0 266.349213 2994.0 268.069122 12638.0 269.080322 2703007.0 282.865875 2988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117311 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=IPRIGHIBTRMTDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117311 SCANS=14877 53.03928 17615.0 55.611179 2917.0 57.033958 3263.0 67.054527 4175.0 79.054466 6456.0 89.038513 28341.0 90.897034 3272.0 91.054176 36362.0 92.025581 3783.0 95.049217 22906.0 95.085907 5243.0 105.033379 440859.0 107.049217 5303.0 108.020737 16056.0 115.054733 4168.0 117.033478 7887.0 119.049103 6373.0 125.059547 3994.0 133.028427 7581.0 135.043961 179963.0 141.070175 6491.0 142.077972 7707.0 145.02951 3603.0 151.038712 355839.0 152.062088 29733.0 153.06958 78883.0 154.078461 3403.0 155.086136 4754.0 163.038788 219994.0 163.054504 7418.0 165.069946 26938.0 167.085159 8298.0 169.050079 10132.0 169.064835 15753.0 170.072372 65781.0 176.493027 3694.0 180.056793 24891.0 181.048935 16663.0 181.064621 64040.0 182.072342 13554.0 185.095688 55134.0 185.351883 3857.0 195.080093 155716.0 197.059555 8227.0 197.094971 5381.0 198.067871 32250.0 208.051804 6487.0 209.059021 7072.0 210.066833 7013.0 213.090912 151690.0 223.075516 31951.0 225.05513 32353.0 226.062119 1714296.0 236.045227 4957.0 237.055588 4256.0 240.077698 55156.0 241.086044 25287.0 251.071609 24149.0 251.199112 4883.0 254.056931 1246863.0 267.063446 5120.0 267.934631 6114.0 268.070953 15068.0 269.080353 11714722.0 270.23407 8188.0 355.145996 3961.0 554.205261 3967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117312 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=IPRIGHIBTRMTDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117312 SCANS=14878 90.106293 2428.0 92.38784 2598.0 104.300346 3579.0 105.034561 23493.0 109.029602 3995.0 113.77137 2651.0 117.034523 14528.0 118.665268 2956.0 121.029289 11000.0 133.029465 4909.0 134.037094 20787.0 135.045227 3104.0 149.024231 4450.0 161.024933 4416.0 165.069901 4020.0 166.02684 32277.0 167.035461 3652.0 167.087341 3924.0 180.057144 29696.0 183.081665 25295.0 189.019302 5220.0 193.065826 39703.0 194.074432 3496.0 195.04483 129643.0 195.081467 12347.0 196.052704 5849.0 208.052414 34917.0 209.060425 93172.0 209.082153 4789.0 209.957016 5358.0 210.066666 5644.0 211.076065 85420.0 215.40799 2694.0 218.588135 2474.0 221.060242 37776.0 222.068542 33875.0 223.039963 86123.0 223.076996 9338.0 224.025421 2823.0 224.04744 27570.0 237.056076 10209.0 238.06337 16776.0 239.07077 47798.0 249.056885 3009.0 250.063217 41612.0 252.042633 15240.0 266.057587 4113.0 267.066193 1930924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117313 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-8-12-13(9-11)20-16(15(18)14(12)17)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=IPRIGHIBTRMTDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117313 SCANS=14879 50.649189 2309.0 53.039021 15588.0 67.054611 2756.0 75.925369 2732.0 79.021637 2777.0 79.054466 11399.0 83.013062 9764.0 89.038742 14262.0 91.054337 18941.0 92.367561 3174.0 95.049057 6010.0 105.033508 125720.0 107.048767 10574.0 117.033302 2474.0 123.04377 4037.0 129.069931 4759.0 135.044067 70232.0 137.475723 2583.0 151.038925 90032.0 152.061935 15621.0 161.058624 3504.0 163.039032 37979.0 165.069489 9148.0 166.077652 3702.0 167.085739 22407.0 185.095764 10069.0 186.081757 2283.0 195.080444 47074.0 197.060226 2643.0 198.067261 14738.0 203.153839 2461.0 211.075775 3416.0 213.090866 17535.0 226.062256 10439.0 240.077606 14321.0 251.068192 8974.0 253.048264 20348.0 254.057434 12337.0 269.080536 1459872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117314 PEPMASS=414.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27) INCHIAUX=BYDHVAGYYBKKKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117314 SCANS=14880 52.808071 4434.0 54.034241 6390.0 55.04208 53585.0 56.049938 1520909.0 57.05777 60559.0 58.065571 567894.0 67.041893 4889.0 68.049843 112076.0 69.045174 85452.0 69.070488 17935.0 69.819206 4238.0 70.065468 4527794.0 71.073143 5066.0 72.044739 44299.0 72.0811 1130549.0 80.049698 57944.0 81.044899 47826.0 81.058067 5590.0 82.029114 9165.0 82.052757 790582.0 82.065071 109353.0 83.060623 178769.0 83.073273 5248.0 84.068443 30308.0 84.081047 88505.0 85.076263 127261.0 86.096603 11348.0 91.054527 8988.0 92.399918 7607.0 94.06559 6673.0 95.060654 18554.0 96.068237 230063.0 97.07605 16792640.0 98.083801 1990884.0 99.091637 330378.0 101.07093 31412.0 103.054512 5191.0 105.070091 20702.0 109.028397 9317.0 110.083809 10615.0 111.091599 181269.0 112.099609 58828.0 112.111893 6881.0 117.069687 9142.0 119.049294 29175.0 121.806396 4741.0 131.049362 11616.0 133.064713 49040.0 135.04393 7143.0 144.080017 5764.0 145.064072 55411.0 147.043716 205546.0 147.080765 22084.0 148.051666 9658.0 149.06105 15732.0 150.090683 5734.0 159.079926 17427.0 160.075394 8738.0 161.059753 57115.0 161.096527 6307.0 163.074921 11530.0 164.093826 5242.0 169.133469 40411.0 171.044144 9668.0 171.067856 11005.0 172.075455 39217.0 173.059982 8755.0 173.095947 7765.0 174.055634 6889.0 175.039429 31723.0 175.07518 384973.0 176.047134 33429.0 177.090698 10232.0 184.07634 7796.0 185.083313 8415.0 186.031509 78863.0 186.055786 8563.0 186.091614 24527.0 187.039932 9707.0 187.061462 10712.0 188.069916 47691.0 189.054611 10421.0 189.091202 70944.0 190.085342 6690.0 191.070358 11049.0 200.071457 7476.0 200.107788 8967.0 201.075699 7539.0 201.093246 8250.0 202.048996 10468.0 202.086136 30474.0 203.070023 116985.0 204.078552 29856.0 204.099167 5561.0 205.087784 8253.0 209.151886 9863.0 212.070175 11784.0 214.049454 7519.0 214.086517 19233.0 215.070618 7273.0 216.066803 33624.0 216.101562 288274.0 217.085999 57703.0 227.069992 12205.0 228.066193 25097.0 228.102615 7441.0 229.071838 100454.0 230.080673 112885.0 230.117569 70121.0 242.079498 35889.0 244.096237 332372.0 244.11763 16822.0 246.111603 55605.0 255.114609 8989.0 256.096497 121959.0 257.091095 36645.0 258.111938 471673.0 270.112457 32832.0 272.119904 22583.0 273.123535 18958.0 273.159546 33187.0 285.123718 9396.0 286.130707 134026.0 288.145355 7035.0 299.139343 29875.0 301.073761 24868.0 301.153961 3071192.0 414.237732 11508541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117315 PEPMASS=436.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27) INCHIAUX=BYDHVAGYYBKKKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117315 SCANS=14881 68.829674 2600.0 89.626549 2897.0 92.406067 3832.0 93.383003 2702.0 97.912682 2860.0 104.4552 3591.0 118.691467 3202.0 136.259521 2540.0 158.021088 3195.0 188.04068 2749.0 232.141479 29703.0 354.52774 3495.0 436.219727 4165399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117316 PEPMASS=458.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27) INCHIAUX=BYDHVAGYYBKKKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117316 SCANS=14882 60.70232 2751.0 136.250717 3063.0 139.285461 2326.0 172.641357 2550.0 183.373016 2478.0 338.69577 2607.0 412.224915 2453.0 460.181976 2600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117317 PEPMASS=448.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC4CCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-7-8-21-20(14-19)17(13-23(28)30-21)15-25-9-11-26(12-10-25)16-22(27)24-18-5-3-4-6-18/h7-8,13-14,18H,2-6,9-12,15-16H2,1H3,(H,24,27) INCHIAUX=BYDHVAGYYBKKKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117317 SCANS=14883 90.728996 2586.0 98.378708 2296.0 155.445541 2598.0 236.640045 2319.0 306.661377 2283.0 691.423462 2576.0 828.828674 2440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117318 PEPMASS=439.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methylbutyl 2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 INCHI=InChI=1S/C26H30O6/c1-17(2)12-13-29-24(27)16-30-20-10-11-21-22(14-20)31-15-23(25(21)28)32-19-8-6-18(7-9-19)26(3,4)5/h6-11,14-15,17H,12-13,16H2,1-5H3 INCHIAUX=TVFMXYDXPCLOEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117318 SCANS=14884 53.039188 4442.0 57.070358 271926.0 64.638298 2861.0 65.84774 3193.0 73.947021 4035.0 78.561661 2902.0 87.627892 2982.0 91.053589 3988.0 118.040359 4783.0 121.028282 19591.0 137.023209 36602.0 145.028366 24741.0 145.240479 3132.0 149.024139 3319.0 157.960938 3706.0 167.03418 7027.0 169.064774 4576.0 175.039581 4575.0 179.033875 47774.0 180.918732 4400.0 181.064758 12473.0 195.028549 34153.0 199.076019 5075.0 209.059753 19388.0 225.036758 29796.0 226.062149 298110.0 227.069672 6487.0 237.038925 20104.0 241.790405 3754.0 254.057053 359714.0 255.064758 787463.0 267.064728 53454.0 295.060822 5031.0 313.070038 1991946.0 369.13324 6855.0 383.090942 7100.0 383.148163 351699.0 439.210815 2097067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117319 PEPMASS=461.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methylbutyl 2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 INCHI=InChI=1S/C26H30O6/c1-17(2)12-13-29-24(27)16-30-20-10-11-21-22(14-20)31-15-23(25(21)28)32-19-8-6-18(7-9-19)26(3,4)5/h6-11,14-15,17H,12-13,16H2,1-5H3 INCHIAUX=TVFMXYDXPCLOEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117319 SCANS=14885 54.08569 2355.0 54.092312 2695.0 65.42363 2548.0 73.953659 2833.0 86.254646 2533.0 104.287323 3321.0 109.695747 2532.0 110.343513 3197.0 233.376404 2807.0 259.397308 2819.0 393.271362 2788.0 461.192902 1510394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117320 PEPMASS=339.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2Z)-2-benzothiazol-2-yl-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enenitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)c2nc3ccccc3s2)cc(OC)c1O INCHI=InChI=1S/C18H14N2O3S/c1-22-14-8-11(9-15(23-2)17(14)21)7-12(10-19)18-20-13-5-3-4-6-16(13)24-18/h3-9,21H,1-2H3/b12-7- INCHIAUX=PVDMSKVUICNMPI-GHXNOFRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117320 SCANS=14886 52.997589 3411.0 65.038933 5527.0 91.054077 3609.0 95.049492 3349.0 104.301239 3187.0 105.033279 5657.0 109.010468 82658.0 116.049477 23396.0 117.057564 3483.0 133.028412 5571.0 133.051758 15460.0 134.060196 4604.0 135.014023 6380.0 136.021454 105860.0 138.03064 13170.0 142.05246 6312.0 148.021545 35073.0 148.039734 7499.0 149.029556 54006.0 150.000656 13284.0 151.038788 16705.0 153.054291 33883.0 160.02124 77012.0 161.047058 37065.0 162.037018 39614.0 162.054794 68466.0 172.0392 18989.0 173.01619 7666.0 174.024063 46438.0 176.033951 7087.0 177.112488 24404.0 181.777405 3023.0 187.032257 163916.0 189.041534 7542.0 190.04921 8312.0 190.066849 3418.0 199.029755 28047.0 200.040833 16301.0 205.075409 4015.0 205.107285 5105.0 210.036972 22772.0 211.032532 28551.0 212.052872 7674.0 217.01712 4683.0 217.075623 5878.0 218.082199 6042.0 220.082733 7389.0 222.037201 35121.0 223.044815 192205.0 224.053757 151902.0 225.047791 60942.0 226.031555 5203.0 229.075546 5565.0 234.036362 15578.0 235.031143 140339.0 236.038452 116715.0 237.047485 38291.0 238.030884 22034.0 238.055511 29215.0 239.038559 24540.0 239.063187 118451.0 240.046524 6557.0 240.071426 6964.0 242.014328 21329.0 245.070801 21776.0 246.078735 5492.0 247.032715 22534.0 247.085846 5431.0 248.039719 261886.0 248.069397 8399.0 248.113724 109949.0 249.047592 625165.0 250.030991 39790.0 250.055695 397110.0 251.038635 283590.0 251.064224 125958.0 252.04686 129728.0 253.042419 373286.0 254.025192 7720.0 255.033707 23608.0 256.042358 7342.0 259.032196 5844.0 260.03952 23970.0 261.047455 200181.0 262.029388 6641.0 262.057373 4851.0 263.02713 158171.0 263.081024 14920.0 264.034576 463328.0 265.042694 61391.0 266.050842 22041.0 267.033997 7115.0 267.05896 94798.0 268.041595 68188.0 275.027893 18326.0 276.034607 17656.0 277.042419 711223.0 278.016479 8320.0 278.050507 427319.0 279.032532 123369.0 279.058472 479804.0 280.036713 13486.0 281.037323 146953.0 282.019043 6113.0 283.029877 13206.0 284.037415 28546.0 288.033691 4200.0 289.04245 39770.0 290.990051 3672.0 291.021667 27842.0 291.056519 4484.0 292.029602 165778.0 293.03717 188046.0 294.046021 13546.0 295.05365 577640.0 296.025848 27573.0 296.065277 42704.0 297.044647 15245.0 298.052917 30540.0 305.036957 96420.0 306.045166 56366.0 307.053375 282787.0 308.023987 37469.0 308.060181 5003.0 309.032196 121366.0 312.068268 4428.0 321.032196 30476.0 323.047729 467590.0 324.055023 61115.0 339.07901 4782493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117321 PEPMASS=337.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2Z)-2-benzothiazol-2-yl-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enenitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)c2nc3ccccc3s2)cc(OC)c1O INCHI=InChI=1S/C18H14N2O3S/c1-22-14-8-11(9-15(23-2)17(14)21)7-12(10-19)18-20-13-5-3-4-6-16(13)24-18/h3-9,21H,1-2H3/b12-7- INCHIAUX=PVDMSKVUICNMPI-GHXNOFRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117321 SCANS=14887 50.207771 2340.0 54.497021 2177.0 60.665852 2739.0 62.944141 2601.0 92.995628 20382.0 95.324242 2409.0 108.99041 12903.0 116.995842 4170.0 134.007202 4028.0 144.00824 5173.0 146.98764 2813.0 154.992981 18798.0 192.989426 13506.0 200.8806 5685.0 204.988907 18046.0 220.984741 14979.0 223.033173 10316.0 224.018829 4016.0 242.985931 10377.0 251.028564 128599.0 252.012497 333157.0 266.985687 28712.0 268.870636 4252.0 270.980835 13087.0 279.023285 400003.0 280.007263 340040.0 292.984039 5672.0 293.039764 10597.0 294.047089 3999.0 295.030914 4653.0 307.018127 410610.0 308.675018 3105.0 316.98349 44856.0 321.03244 28407.0 322.041748 277901.0 336.971161 75224.0 337.065247 859240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117322 PEPMASS=332.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2-methoxyphenyl)methyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CN=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO5/c1-21-14-8-6-5-7-12(14)11-19-18(20)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-10H,11H2,1-4H3,(H,19,20) INCHIAUX=IIAZXPFCQLEITK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117322 SCANS=14888 51.02356 16436.0 53.039009 32086.0 55.018318 70304.0 63.023331 26365.0 65.038887 1328124.0 66.046707 67198.0 67.01799 22096.0 67.054527 538193.0 68.997322 34859.0 69.033943 69646.0 71.049431 18028.0 75.044151 65979.0 77.038963 69781.0 78.046471 206681.0 79.054413 985897.0 81.033684 527899.0 81.070007 478049.0 85.028687 26268.0 91.054237 12652354.0 92.025543 22954.0 92.369957 18459.0 93.033348 60203.0 93.069847 3728745.0 94.040962 129913.0 95.049026 298795.0 96.056923 389509.0 97.028374 26747.0 99.043343 19150.0 105.033409 18564.0 105.044701 67246.0 106.041138 2407003.0 107.048927 383969.0 108.057182 120302.0 109.028214 72947.0 109.064598 2556632.0 111.043671 22254.0 111.080132 216262.0 113.023087 146203.0 113.059761 142202.0 119.060097 889477.0 120.71859 15096.0 121.064583 29298090.0 121.412407 17337.0 122.025948 21646.0 122.035828 534564.0 123.0439 25876.0 124.051666 2152827.0 127.039169 19082.0 127.734123 16417.0 128.046555 327012.0 130.032089 21112.0 132.080566 73850.0 134.79361 15482.0 135.044113 30470.0 137.022659 215250.0 139.075089 1735975.0 141.017899 288728.0 143.070023 38846.0 145.003693 15345.0 147.067886 19999.0 151.038513 225790.0 152.046448 2284340.0 154.062332 38729.0 156.041183 514494.0 167.069931 74461.0 170.056244 33017.0 180.040359 24805.0 181.085266 69929.0 184.036484 148039.0 185.081146 124063.0 185.954086 19465.0 195.064819 20663560.0 224.091171 890488.0 286.058289 22495.0 315.121826 375079.0 332.147949 1092013.0 354.78656 16202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117323 PEPMASS=354.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2-methoxyphenyl)methyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CN=C(O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO5/c1-21-14-8-6-5-7-12(14)11-19-18(20)13-9-15(22-2)17(24-4)16(10-13)23-3/h5-10H,11H2,1-4H3,(H,19,20) INCHIAUX=IIAZXPFCQLEITK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117323 SCANS=14889 68.416656 2284.0 81.791382 2453.0 95.199303 2436.0 101.289482 2356.0 104.276588 2776.0 112.135857 2600.0 113.976997 2578.0 146.785904 2135.0 151.958908 2058.0 188.105362 3045.0 196.563263 2752.0 276.309265 2506.0 329.053558 2899.0 339.463654 2624.0 354.130493 1254249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117324 PEPMASS=383.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-fluorophenyl)methyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4F)CC3)c2c1 INCHI=InChI=1S/C22H23FN2O3/c1-27-18-6-7-21-19(13-18)17(12-22(26)28-21)15-25-10-8-24(9-11-25)14-16-4-2-3-5-20(16)23/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=YKPVRQNBNZTCMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117324 SCANS=14890 53.505508 4394.0 56.049938 92539.0 57.01384 34773.0 57.057819 9024.0 57.47607 3586.0 58.06554 18721.0 59.029541 14389.0 63.023479 15434.0 68.049767 29691.0 70.065399 35784.0 71.060692 35393.0 82.065422 26046.0 83.023598 7628.0 83.029343 344493.0 83.060593 1003487.0 84.06842 280721.0 84.074287 4114.0 85.070358 6283.0 85.076187 183519.0 86.084297 6949.0 87.09182 16069.0 89.038719 34143.0 91.054237 9865.0 92.382523 3881.0 97.076042 424555.0 98.083778 9000.0 99.091583 21016.0 103.053802 5022.0 107.028908 6682.0 109.044777 12113356.0 115.054459 4764.0 121.064743 4356.0 122.052109 47136.0 123.044151 37847.0 123.060417 4137.0 132.08139 5759.0 133.045242 6973.0 133.06485 23259.0 136.055527 8523.0 137.063431 8211.0 138.070984 68935.0 145.064697 7886.0 147.044174 5485.0 147.08017 33033.0 148.054077 8094.0 149.062546 18485.0 150.07103 68935.0 150.969101 3800.0 151.03862 8827.0 152.086868 780404.0 154.102417 4145.0 160.051254 6522.0 160.076218 5556.0 161.05954 338161.0 162.06813 34981.0 163.075912 17192.0 164.086792 15735.0 165.082306 15767.0 172.027252 4052.0 172.075516 5716.0 173.08606 3665.0 173.106857 27698.0 174.067932 17853.0 174.091064 5506.0 175.075241 132757.0 177.054504 33984.0 179.094131 32897.0 186.091248 7274.0 188.046875 41004.0 188.068924 5021.0 188.106796 4771.0 189.054581 64960.0 189.077042 13720.0 190.062439 80501.0 190.085663 22954.0 191.070129 9571.0 191.097855 20487.0 192.106247 16995.0 193.113617 45980.0 194.121063 8210.0 200.070618 19940.0 201.054794 5427.0 201.076797 5818.0 202.06456 9498.0 202.086685 17001.0 203.069901 23801.0 203.092422 8564.0 204.065262 22553.0 204.101532 164186.0 205.113968 7736.0 214.085892 5919.0 216.065796 20235.0 217.073029 5943.0 218.08017 29856.0 219.089615 54061.0 228.065918 5464.0 230.08075 65460.0 231.088837 18908.0 231.112656 9156.0 232.096466 715762.0 241.102325 5224.0 242.082153 8778.0 244.096283 21780.0 245.128799 22322.0 256.098145 5268.0 259.104706 5571.0 269.097778 8033.0 271.108643 4415.0 273.122894 118532.0 274.130432 145624.0 287.13623 4718.0 383.175812 6971612.0 408.88562 3775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117325 PEPMASS=405.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-fluorophenyl)methyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4F)CC3)c2c1 INCHI=InChI=1S/C22H23FN2O3/c1-27-18-6-7-21-19(13-18)17(12-22(26)28-21)15-25-10-8-24(9-11-25)14-16-4-2-3-5-20(16)23/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=YKPVRQNBNZTCMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117325 SCANS=14891 51.35894 2170.0 82.407768 2806.0 92.386063 2642.0 118.668999 3123.0 141.997513 2407.0 194.620895 2285.0 314.753754 2873.0 394.20401 2673.0 405.157715 186470.0 423.237305 2650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117326 PEPMASS=300.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-2-phenylchromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2ccc(Br)cc12 INCHI=InChI=1S/C15H9BrO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H INCHIAUX=LPOZDKMXSPAATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117326 SCANS=14892 51.023411 13209.0 52.031181 2668.0 55.018211 10994.0 59.186958 2747.0 63.740879 3026.0 68.997597 4309.0 79.018204 3166.0 92.025726 46090.0 92.366341 2753.0 94.041382 11359.0 102.046242 18826.0 103.05407 163098.0 105.033287 26771.0 110.035828 10495.0 120.02047 84344.0 121.028053 10403.0 129.033249 89213.0 130.949234 23318.0 138.030991 126467.0 138.041 2983.0 142.948883 21351.0 165.069366 48837.0 166.077789 19962.0 170.943344 25899.0 172.959427 43603.0 178.077484 41396.0 181.064682 3870.0 182.95517 27380.0 194.072311 718493.0 198.938446 170811.0 216.948273 39074.0 221.05928 412512.0 221.078293 7606.0 222.067184 100174.0 242.47081 2858.0 254.056717 164406.0 277.875061 2571.0 299.974792 3747.0 300.985107 3157831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117327 PEPMASS=300.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-2-phenylchromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2ccc(Br)cc12 INCHI=InChI=1S/C15H9BrO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H INCHIAUX=LPOZDKMXSPAATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117327 SCANS=14893 50.015751 15898.0 51.023479 40885.0 52.031448 3213.0 53.039211 7310.0 55.01849 13102.0 65.077309 3485.0 65.980583 3321.0 68.997597 21793.0 75.023338 7089.0 79.018288 14988.0 80.026161 3638.0 81.033737 3841.0 92.025871 111143.0 92.032516 4791.0 94.041298 25324.0 95.228897 2922.0 98.0364 3631.0 102.046303 47723.0 103.054253 396914.0 105.033501 62765.0 110.036331 21111.0 112.015091 4160.0 112.897942 3248.0 120.020683 153026.0 121.028358 26443.0 128.570526 3136.0 129.022552 6474.0 129.033493 219378.0 130.949493 60078.0 138.031219 383935.0 142.949158 61679.0 147.044189 2979.0 152.061783 4693.0 154.94986 4791.0 158.94368 6071.0 165.069794 111606.0 166.078033 46292.0 170.943909 66156.0 172.95961 104772.0 176.063065 4602.0 177.070099 5257.0 178.077698 93891.0 180.964828 7202.0 181.065155 13999.0 182.95488 79467.0 188.954346 3635.0 193.065079 6182.0 194.072693 1635358.0 198.938904 379206.0 216.949509 112405.0 221.059662 945436.0 222.067474 220465.0 222.092102 6979.0 238.061478 4653.0 244.99408 4413.0 254.057144 386362.0 299.979675 5365.0 300.985565 7454824.0 302.339386 4023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117328 PEPMASS=320.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=c2ccc([N+](=O)[O-])c[nH]2)cc(OC)c1OC INCHI=InChI=1S/C15H17N3O5/c1-21-12-6-10(7-13(22-2)15(12)23-3)8-16-14-5-4-11(9-17-14)18(19)20/h4-7,9H,8H2,1-3H3,(H,16,17) INCHIAUX=QWNRGYILTJJEIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117328 SCANS=14894 53.038952 4333.0 58.07666 2561.0 65.038857 3632.0 67.054512 3858.0 78.046532 13934.0 79.054413 18283.0 80.06237 2973.0 81.033737 5239.0 91.054283 48063.0 93.06987 3937.0 94.052841 3471.0 95.049232 26299.0 95.974762 2586.0 106.041199 16803.0 107.048927 45970.0 108.056473 17384.0 109.039703 3958.0 109.064499 31826.0 110.072411 5301.0 111.130386 3077.0 118.041023 3503.0 119.048943 3741.0 120.057083 5425.0 121.06472 21040.0 122.036819 5428.0 122.046921 6327.0 123.043701 60296.0 123.080048 4906.0 124.051727 2732.0 135.04393 16117.0 136.051636 36727.0 137.059418 152953.0 138.032318 6356.0 138.042191 171588.0 138.067352 109460.0 138.078995 5301.0 145.059433 3214.0 148.051636 673636.0 149.059479 12716.0 151.038818 58553.0 152.045197 460670.0 165.054901 24034.0 166.062012 71003.0 167.032547 3251.0 169.085434 6939.0 181.085602 3514192.0 320.122314 5444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117329 PEPMASS=318.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=c2ccc([N+](=O)[O-])c[nH]2)cc(OC)c1OC INCHI=InChI=1S/C15H17N3O5/c1-21-12-6-10(7-13(22-2)15(12)23-3)8-16-14-5-4-11(9-17-14)18(19)20/h4-7,9H,8H2,1-3H3,(H,16,17) INCHIAUX=QWNRGYILTJJEIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117329 SCANS=14895 61.80331 2646.0 62.576939 2581.0 64.864388 2838.0 65.997787 3823.0 67.237328 2858.0 91.3004 2743.0 93.03434 4387.0 94.808853 2661.0 95.237556 2518.0 104.119591 2601.0 110.000717 50520.0 111.242393 3494.0 112.985519 6869.0 113.988503 3362.0 114.575531 3015.0 119.024918 135476.0 120.020088 256056.0 122.011787 3270.0 134.02446 23571.0 136.014954 91288.0 137.023376 27113.0 138.03067 203140.0 139.014435 4468.0 144.04512 3265.0 149.023621 5700.0 151.038452 4631.0 159.056198 20080.0 163.027054 19029.0 164.03447 4429.0 165.042694 4867.0 166.02623 3425.0 167.060745 5831.0 169.039734 3277.0 170.04834 11148.0 171.05603 19488.0 173.034866 5666.0 174.043182 6262.0 175.037888 3564.0 178.050858 160844.0 180.066864 3116.0 181.040237 16683.0 182.048401 62519.0 183.055618 7137.0 187.051208 47171.0 189.03125 3794.0 193.684479 3022.0 197.072159 47488.0 198.043503 3374.0 199.051132 42801.0 200.674164 3068.0 204.040909 6141.0 209.035553 17718.0 209.613525 3667.0 209.633011 5978.0 210.043808 32628.0 211.051071 85705.0 212.05899 14335.0 213.029251 3468.0 213.06636 18091.0 215.043182 21633.0 216.040466 6943.0 217.049072 56495.0 218.056793 31428.0 225.067001 5157.0 226.038437 3529.0 227.046143 90378.0 227.073715 3509.0 227.082855 4561.0 228.040497 3879.0 229.049438 14785.0 240.053009 12360.0 241.061554 53986.0 242.071381 40050.0 243.041077 85872.0 244.035812 28916.0 245.045303 84853.0 248.033051 3735.0 255.076721 14072.0 256.035736 21637.0 257.044067 34330.0 257.092041 13763.0 258.05249 22942.0 259.069824 6286.0 260.065216 24362.0 270.052063 21840.0 272.031067 75821.0 272.06778 17389.0 273.039032 1416114.0 273.952576 3056.0 274.082489 13884.0 287.054718 233687.0 288.062408 515532.0 302.077942 237012.0 303.046478 5353.0 303.085907 139378.0 318.109314 2304698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117330 PEPMASS=354.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=c2ccc([N+](=O)[O-])c[nH]2)cc(OC)c1OC INCHI=InChI=1S/C15H17N3O5/c1-21-12-6-10(7-13(22-2)15(12)23-3)8-16-14-5-4-11(9-17-14)18(19)20/h4-7,9H,8H2,1-3H3,(H,16,17) INCHIAUX=QWNRGYILTJJEIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117330 SCANS=14896 59.507809 1987.0 60.299332 2125.0 63.494781 2104.0 73.989632 2301.0 78.918877 2877.0 89.710648 2499.0 111.973183 2278.0 118.706703 2468.0 120.020439 2272.0 136.277725 2131.0 158.045181 2690.0 181.897369 2832.0 215.981903 2158.0 221.937912 2501.0 245.058746 2193.0 273.038879 28806.0 274.974487 2225.0 288.061676 20195.0 302.078705 2493.0 318.109619 62751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117331 PEPMASS=429.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[(3-chloro-4-imidazolylphenyl)amino]sulfonyl}-4,6-dimethylhydroquinolin-2-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C20H17ClN4O3S/c1-12-7-15-13(2)9-19(26)23-20(15)18(8-12)29(27,28)24-14-3-4-17(16(21)10-14)25-6-5-22-11-25/h3-11,24H,1-2H3,(H,23,26) INCHIAUX=IHBZWGKVFIATCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117331 SCANS=14897 69.044998 6556.0 75.12748 4625.0 91.054329 5965.0 103.054077 16522.0 104.049217 36655.0 112.338982 4996.0 115.053864 30939.0 116.049294 6418.0 117.069794 107816.0 123.453987 4480.0 123.994209 6710.0 128.061523 6428.0 129.044891 5016.0 129.069778 30324.0 130.052551 9603.0 130.06395 7692.0 131.06015 390929.0 132.044266 24249.0 132.068024 130566.0 132.079285 14911.0 138.009964 23193.0 139.018372 7008.0 142.064941 28150.0 143.012573 29804.0 143.072495 113663.0 144.080521 2522721.0 145.065094 9073.0 153.021088 234695.0 154.005142 29401.0 154.064743 18607.0 155.059555 5845.0 156.054779 7109.0 157.050919 51639.0 157.063934 66895.0 158.071014 199639.0 159.078552 165413.0 159.091705 19474.0 160.075226 121591.0 165.02121 125711.0 166.0289 4790827.0 172.075241 850832.0 173.082947 20287.0 174.066391 6921.0 174.090607 6024.0 186.090363 11175.0 187.086426 18433.0 188.070068 629044.0 190.066574 10055.0 190.085831 256155.0 192.031647 94896.0 193.039734 9909772.0 194.047485 2815102.0 196.002487 21281.0 200.081665 49352.0 208.026169 10008.0 208.046127 5496.0 213.101746 9739.0 233.105789 58044.0 234.090225 23122.0 234.115234 25419.0 236.036285 28701.0 254.048279 29546.0 258.1008 6202.0 259.110931 17302.0 261.100861 58413.0 262.109131 88087.0 282.055298 6011.0 284.117798 10000.0 285.11322 6052.0 286.111664 63443.0 287.104858 36671.0 288.112854 16903.0 299.127686 6549.0 301.1474 7529.0 302.127716 19454.0 311.13089 50881.0 312.110748 23545.0 313.122009 36553.0 314.116119 7071.0 328.133942 10759.0 329.138885 143812.0 348.086975 53537.0 349.082764 10594.0 365.115387 128696.0 412.043884 7013.0 429.077057 9105649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117332 PEPMASS=427.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[(3-chloro-4-imidazolylphenyl)amino]sulfonyl}-4,6-dimethylhydroquinolin-2-o ne CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C20H17ClN4O3S/c1-12-7-15-13(2)9-19(26)23-20(15)18(8-12)29(27,28)24-14-3-4-17(16(21)10-14)25-6-5-22-11-25/h3-11,24H,1-2H3,(H,23,26) INCHIAUX=IHBZWGKVFIATCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117332 SCANS=14898 66.762123 3020.0 67.029747 21035.0 73.972656 2801.0 77.96521 13640.0 82.143227 2809.0 92.402924 5198.0 119.037804 5790.0 128.050613 13657.0 129.045898 4693.0 132.045532 332352.0 141.591766 2677.0 146.061172 131060.0 155.0495 10105.0 156.057297 6008.0 158.061218 17484.0 159.069641 5256.0 160.040512 48009.0 160.053741 4489.0 161.04866 5394.0 162.056015 4394.0 166.160645 2945.0 170.061111 24348.0 172.076813 185087.0 172.093445 6791.0 174.056091 160883.0 187.063934 136276.0 188.03566 27013.0 188.071564 115552.0 191.025681 91078.0 192.033463 248789.0 202.051285 4038.0 211.422562 3906.0 220.68428 3248.0 223.039246 6474.0 236.038574 12455.0 251.034653 22253.0 259.088318 5070.0 284.111115 3075.0 285.115967 3566.0 286.098663 77077.0 286.131683 5189.0 299.105011 6589.0 300.113403 45680.0 300.988129 10866.0 309.113525 6383.0 311.0961 3446.0 312.1026 18478.0 320.096436 5019.0 326.117126 28791.0 327.125092 108060.0 342.433716 3070.0 351.058807 4298.0 358.109131 9241.0 363.101898 188729.0 392.956696 4677.0 427.063751 2127017.0 427.511749 12067.0 432.28363 2891.0 491.570343 3606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117333 PEPMASS=451.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[(3-chloro-4-imidazolylphenyl)amino]sulfonyl}-4,6-dimethylhydroquinolin-2-o ne CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C20H17ClN4O3S/c1-12-7-15-13(2)9-19(26)23-20(15)18(8-12)29(27,28)24-14-3-4-17(16(21)10-14)25-6-5-22-11-25/h3-11,24H,1-2H3,(H,23,26) INCHIAUX=IHBZWGKVFIATCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117333 SCANS=14899 50.47348 2481.0 56.582432 2787.0 60.439339 2244.0 66.751518 2561.0 66.793617 2393.0 68.459534 2148.0 82.408043 2759.0 86.784348 2596.0 108.050362 2366.0 131.719635 2259.0 159.468582 2729.0 185.423477 2297.0 227.571609 2433.0 232.476898 2674.0 274.245056 2338.0 451.059418 261829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117334 PEPMASS=855.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[(3-chloro-4-imidazolylphenyl)amino]sulfonyl}-4,6-dimethylhydroquinolin-2-o ne CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C20H17ClN4O3S/c1-12-7-15-13(2)9-19(26)23-20(15)18(8-12)29(27,28)24-14-3-4-17(16(21)10-14)25-6-5-22-11-25/h3-11,24H,1-2H3,(H,23,26) INCHIAUX=IHBZWGKVFIATCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117334 SCANS=14900 77.309288 3153.0 118.687737 3630.0 132.04541 6414.0 158.007889 3471.0 184.397568 3006.0 220.69902 3290.0 357.152832 3374.0 427.064209 61181.0 479.357788 4458.0 586.339722 4345.0 638.181824 4142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117335 PEPMASS=301.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-ethyl-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2ccc(C)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H16N4OS/c1-3-19-13-12(14(20)17-9-16-13)18-15(19)21-8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,17,20) INCHIAUX=ZCGKFTXIWLYBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117335 SCANS=14901 50.01561 4554.0 51.023491 7809.0 53.039169 7502.0 64.28244 3197.0 65.039093 4162.0 66.82061 3180.0 77.03878 22088.0 79.054489 542484.0 81.033783 7890.0 94.174896 3551.0 95.049294 34933.0 103.054153 328296.0 104.062538 4104.0 104.785782 4345.0 104.79287 11475.0 105.069839 13943319.0 105.347969 7699.0 130.055161 3924.0 150.128036 4032.0 157.9478 4040.0 169.017853 106913.0 197.04892 324288.0 252.066483 3643.0 301.110992 818522.0 319.01535 3986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117336 PEPMASS=323.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-ethyl-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2ccc(C)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H16N4OS/c1-3-19-13-12(14(20)17-9-16-13)18-15(19)21-8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,17,20) INCHIAUX=ZCGKFTXIWLYBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117336 SCANS=14902 79.054626 4526.0 84.959618 4820.0 103.053917 3446.0 105.06987 151450.0 117.404533 2375.0 127.012131 5066.0 134.905182 2552.0 149.935425 2539.0 217.015076 10574.0 218.023071 218030.0 219.031311 27827.0 323.093262 2435313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117337 PEPMASS=299.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=9-ethyl-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCc2ccc(C)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H16N4OS/c1-3-19-13-12(14(20)17-9-16-13)18-15(19)21-8-11-6-4-10(2)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,16,17,20) INCHIAUX=ZCGKFTXIWLYBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117337 SCANS=14903 53.465309 2201.0 53.47464 2229.0 54.771011 2599.0 57.975319 4874.0 60.538879 2539.0 73.954826 2882.0 80.91674 58399.0 96.795151 2227.0 104.290703 3063.0 106.747993 2226.0 116.77227 2875.0 116.99601 2640.0 121.919144 2589.0 124.56311 2241.0 135.030975 3340.0 157.970123 2361.0 161.046448 3063.0 163.062469 4226.0 165.996017 5552.0 167.214081 2293.0 179.00325 226315.0 193.018173 4062.0 194.026657 525042.0 204.9897 2436.0 215.467346 3232.0 230.967957 23676.0 246.697586 2759.0 254.986542 3094.0 278.987885 8150.0 298.990936 3746.0 299.096832 252491.0 303.039581 3020.0 316.772034 2534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117338 PEPMASS=592.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=636-24-8 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O INCHI=InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6+/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1 INCHIAUX=DBUCFOVFALNEOO-YRXNIAOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117338 SCANS=14904 51.38134 6597.0 52.925579 5333.0 53.039169 9265.0 55.018341 14624.0 55.054661 1111465.0 56.04982 60032.0 58.06554 9484.0 63.231098 5903.0 65.03936 7867.0 67.05455 50447.0 68.049797 76239.0 69.033882 14587.0 69.070267 64746.0 70.065353 55215.0 72.081009 29159.0 73.661133 5774.0 79.054413 120987.0 80.049789 29252.0 81.033997 9075.0 81.057343 7505.0 81.070084 173264.0 82.065353 95756.0 83.049301 2168050.0 84.080879 226728.0 84.08651 8009.0 85.065109 7824.0 91.054413 78383.0 92.368202 6895.0 93.06987 94138.0 94.065163 63660.0 95.04895 29369.0 95.072777 34110.0 95.085663 37643.0 96.080727 211037.0 96.363876 5472.0 97.064697 14850.0 97.088547 11195.0 98.096359 1085205.0 103.05365 6024.0 105.058372 13835.0 105.069679 106499.0 106.065048 13833.0 107.048912 37269.0 107.072853 28149.0 107.085274 67586.0 108.080467 101533.0 109.06472 282192.0 109.088501 12716.0 109.101158 15533.0 110.060463 8016.0 110.096268 579218.0 111.043961 8237.0 111.079742 9922.0 111.104027 68525.0 112.075783 8047.0 112.111923 207623.0 117.069618 28540.0 118.065353 11768.0 119.049187 6259.0 119.085403 51122.0 120.080658 77133.0 121.064697 95415.0 121.088913 22234.0 121.100906 29827.0 122.060028 14297.0 122.096191 153565.0 123.043633 8123.0 123.103981 10329.0 124.002083 7009.0 124.111954 431329.0 125.119827 122713.0 126.091293 127084.0 126.127563 561388.0 127.075157 38766.0 128.001846 5990.0 128.106842 145039.0 129.069656 33144.0 129.412491 6472.0 131.085403 90089.0 132.080658 129786.0 133.064621 32468.0 133.089691 11968.0 133.10112 61357.0 134.096329 86611.0 135.080353 36488.0 135.10408 12044.0 136.075302 11377.0 136.111969 305746.0 137.059158 7975.0 137.119858 113558.0 138.091629 102003.0 138.127579 2261166.0 139.135422 60808.0 140.106674 64211.0 142.122787 13732.0 143.085388 93216.0 144.081116 11502.0 145.064911 25912.0 145.088501 24753.0 145.101074 77903.0 146.096024 154832.0 147.080383 37752.0 147.104156 54973.0 147.115982 14208.0 149.096375 11852.0 149.11998 122223.0 150.091461 9939.0 150.127487 477273.0 152.001678 6163.0 152.106689 205199.0 154.122375 563159.0 155.085098 56738.0 157.064667 10281.0 157.101105 83621.0 158.096359 39774.0 159.08017 66988.0 159.103836 22389.0 159.117157 49436.0 160.075912 11587.0 160.111771 206481.0 161.09671 45113.0 161.119537 235309.0 161.134476 10130.0 162.127441 2247517.0 163.075012 13037.0 163.135269 323363.0 164.10733 315588.0 164.143082 1404933.0 165.114563 25251.0 166.122665 62049.0 167.085388 36484.0 169.100189 65950.0 170.09584 8452.0 171.079727 51004.0 171.117432 44511.0 172.111404 23777.0 173.058899 7471.0 173.095764 51129.0 173.119385 27478.0 173.133514 8857.0 174.127472 685941.0 175.075241 7242.0 175.098419 37777.0 175.113922 11221.0 175.135193 160649.0 176.106796 161602.0 176.142853 138093.0 177.091003 23316.0 177.11377 53214.0 177.151657 10536.0 178.122299 381091.0 179.085068 12424.0 179.130127 76060.0 180.101318 9046.0 180.137863 278974.0 181.101303 48792.0 182.117844 84485.0 183.080292 26754.0 183.116241 65393.0 184.111313 10916.0 185.096008 72480.0 185.132507 54007.0 186.12738 105874.0 187.074326 23190.0 187.112045 35834.0 187.135254 76197.0 188.106216 54967.0 188.143051 1892320.0 189.095078 7169.0 189.113983 89735.0 189.150711 180179.0 190.122284 514633.0 190.157562 109031.0 191.130005 368614.0 192.137848 572018.0 193.102249 27553.0 193.145767 371204.0 195.080582 11485.0 195.116562 55540.0 196.111694 7108.0 196.133148 7246.0 197.09584 48026.0 197.132385 14894.0 198.127457 12115.0 199.111801 52739.0 199.134949 35358.0 200.143234 55127.0 201.09137 20438.0 201.12738 34331.0 201.1492 9205.0 202.122513 32234.0 204.137924 229403.0 205.146027 15187.0 206.1203 72803.0 206.153488 396924.0 207.119659 35523.0 207.161774 7079.0 208.132614 38927.0 208.169189 1543504.0 209.095871 38704.0 209.131943 26759.0 210.127029 9603.0 210.148499 24369.0 211.11174 49319.0 211.148743 9080.0 212.105804 10823.0 212.142212 52635.0 213.090454 25062.0 213.127655 29657.0 213.149429 17590.0 214.122269 15626.0 214.1586 13353.0 215.107193 14488.0 215.127502 7362.0 215.16568 9917.0 216.098587 6968.0 216.137527 81036.0 217.146484 13343.0 218.15332 38041.0 220.132538 12152.0 221.134323 10109.0 223.11171 34319.0 223.147522 8269.0 224.142609 15096.0 225.127274 38966.0 225.149475 8652.0 226.121307 24697.0 226.158401 12424.0 227.105942 25890.0 227.130905 63493.0 228.138107 53142.0 229.122101 27544.0 229.145691 11979.0 230.153702 41580.0 231.138229 12512.0 234.149429 83202.0 235.11055 11652.0 235.155106 33505.0 236.166275 10515.0 237.126968 50946.0 238.158737 28849.0 239.142899 24891.0 239.166885 9408.0 240.138382 9699.0 240.174194 14693.0 241.121552 10346.0 242.153748 46827.0 243.161285 28761.0 244.13205 43093.0 245.13945 26401.0 246.147125 13427.0 247.132614 8032.0 248.166351 9229.0 249.127502 14995.0 249.164474 8157.0 250.158463 34338.0 251.141235 13963.0 251.167007 15304.0 252.173889 31282.0 253.121826 11371.0 254.190598 27483.0 255.13826 10527.0 259.132935 9590.0 260.164368 78047.0 262.140198 74757.0 263.148529 97352.0 264.174316 35663.0 266.187988 14974.0 267.135925 9808.0 268.168243 13742.0 271.132874 12770.0 276.174164 31463.0 277.158417 10271.0 278.175171 33213.0 279.159515 13471.0 280.168335 35039.0 281.158844 123878.0 282.183075 26636.0 285.147614 25270.0 292.167267 8673.0 292.205139 8512.0 294.184387 85408.0 295.132782 13451.0 295.16861 27113.0 299.171356 12155.0 300.195221 8228.0 306.185364 14607.0 306.222778 9650.0 312.194458 39868.0 313.143188 25226.0 313.181 11337.0 315.200226 9458.0 316.204681 25141.0 320.190765 7815.0 323.162415 22279.0 330.207611 32805.0 332.192688 28999.0 333.20813 35522.0 334.218811 43960.0 338.210083 9627.0 341.173126 8278.0 346.255157 9467.0 348.232819 11479.0 350.205719 14477.0 350.251862 8581.0 351.221802 8221.0 352.226074 30489.0 359.227753 8588.0 360.233582 14570.0 362.211273 25224.0 363.193146 7617.0 366.243073 12996.0 368.213715 7388.0 370.195587 13660.0 372.19342 25571.0 374.248474 72216.0 376.183411 27202.0 376.229523 46994.0 377.234528 59314.0 378.243652 128670.0 380.220551 39635.0 384.235107 32193.0 386.210236 27337.0 387.218842 15498.0 388.229614 32314.0 389.210052 13017.0 390.200897 39856.0 390.252563 63436.0 392.257965 357126.0 394.231659 76911.0 394.28363 22301.0 395.243958 12114.0 396.207275 13199.0 396.257629 14143.0 401.232544 14239.0 402.241394 354291.0 404.218842 58315.0 405.230133 78005.0 406.236481 13932.0 408.260254 77360.0 410.267426 230581.0 412.246613 34306.0 418.235443 26171.0 420.252136 1492187.0 422.232635 35593.0 423.238678 62613.0 424.246948 10818.0 426.264862 10668.0 428.278931 71290.0 436.24707 65449.0 438.262726 3310661.0 440.23822 74475.0 441.251678 51524.0 454.257538 275045.0 456.273315 6243748.0 474.283997 1890054.0 484.282837 24238.0 490.2789 7136.0 492.294434 619055.0 502.292389 129472.0 510.312042 10082.0 520.304688 318983.0 523.287354 8884.0 536.296143 11346.0 538.314941 505390.0 540.300415 12144.0 556.325562 986567.0 574.335999 741618.0 574.417908 9327.0 588.612549 11849.0 592.346741 21065234.0 596.118042 12526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117339 PEPMASS=614.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=636-24-8 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O INCHI=InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6+/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1 INCHIAUX=DBUCFOVFALNEOO-YRXNIAOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117339 SCANS=14905 91.522903 3038.0 97.928307 3247.0 98.096413 103381.0 110.096191 5894.0 111.104553 3080.0 112.111938 5739.0 124.111618 5565.0 126.127724 6685.0 128.106644 20948.0 136.18074 4779.0 138.127579 16447.0 142.123032 4944.0 152.106094 5022.0 154.122482 58081.0 164.143326 3855.0 171.77565 2908.0 182.118027 24533.0 191.129837 5175.0 193.146408 15645.0 237.127731 3959.0 267.135498 3206.0 279.102203 3100.0 371.144745 5145.0 385.163788 3645.0 392.256226 4057.0 420.251862 29292.0 438.261475 48454.0 453.184601 3893.0 456.271423 31673.0 463.208679 6423.0 474.28479 18582.0 481.641998 3209.0 514.276611 120806.0 614.329041 2766384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117340 PEPMASS=590.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=636-24-8 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O INCHI=InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6+/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32-/m0/s1 INCHIAUX=DBUCFOVFALNEOO-YRXNIAOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117340 SCANS=14906 53.980721 2555.0 63.730659 2460.0 70.268173 3033.0 70.973549 3113.0 73.955231 3178.0 82.393204 2476.0 99.045052 70625.0 158.323517 2743.0 174.738388 2819.0 215.232758 2913.0 251.719894 3107.0 490.276611 5885.0 545.167053 2676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117341 PEPMASS=367.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-{[4-(4-methyl(1,2,4-triazol-3-yl))phenyl]amino}propa n-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(-c3nncn3C)cc2)cc1OC INCHI=InChI=1S/C20H22N4O3/c1-24-13-22-23-20(24)14-4-7-16(8-5-14)21-11-10-17(25)15-6-9-18(26-2)19(12-15)27-3/h4-9,12-13,21H,10-11H2,1-3H3 INCHIAUX=UDCLZAYFHCUNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117341 SCANS=14907 50.85881 3848.0 55.018372 3803.0 57.045109 6488.0 57.517479 3959.0 59.090038 3653.0 63.69696 5416.0 79.054428 25448.0 89.038712 8857.0 91.054352 22576.0 92.049026 6753.0 103.054161 32422.0 104.049309 66488.0 104.062073 8663.0 105.057129 5895.0 105.069862 44862.0 106.065201 28136.0 115.054176 26351.0 117.057121 63819.0 118.05275 7614.0 118.054993 7582.0 118.064911 72546.0 119.060448 106160.0 124.051773 80848.0 130.053879 10172.0 130.065186 43047.0 131.060486 124720.0 131.072998 35900.0 132.080734 1374410.0 133.065002 5188.0 133.076035 15257.0 134.059036 5282.0 134.071152 8933.0 137.047134 71946.0 139.075409 74949.0 144.068268 27147.0 145.063202 41127.0 145.076141 48041.0 146.071259 398840.0 147.079025 18391.0 151.039032 6290.0 157.076538 7021.0 158.071198 146524.0 158.083908 10253.0 159.078674 14230.0 159.091949 86094.0 160.086945 263595.0 161.046738 5852.0 165.054596 48521.0 166.062958 21154.0 172.074127 47631.0 173.082199 276886.0 174.089951 193790.0 175.097794 40248.0 180.077744 15304.0 181.086227 80419.0 185.081589 62210.0 186.09053 21295.0 186.43576 9000.0 187.097748 18828348.0 187.763412 6985.0 188.105286 113571.0 188.123413 8209.0 191.068787 195745.0 199.09761 6455.0 200.106598 5450.0 201.113159 197846.0 215.12999 6344.0 220.095871 98142.0 255.058136 4572.0 303.123688 4885.0 305.140259 19413.0 309.134583 83093.0 321.13446 58718.0 323.149353 103215.0 333.132477 7910.0 349.125366 6272.0 351.144592 1025790.0 352.153961 8110.0 367.175934 7986488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117342 PEPMASS=389.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-{[4-(4-methyl(1,2,4-triazol-3-yl))phenyl]amino}propa n-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(-c3nncn3C)cc2)cc1OC INCHI=InChI=1S/C20H22N4O3/c1-24-13-22-23-20(24)14-4-7-16(8-5-14)21-11-10-17(25)15-6-9-18(26-2)19(12-15)27-3/h4-9,12-13,21H,10-11H2,1-3H3 INCHIAUX=UDCLZAYFHCUNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117342 SCANS=14908 73.946953 3028.0 77.591759 3308.0 92.370308 3176.0 94.561684 2897.0 104.273399 3492.0 118.700073 2428.0 201.113571 3523.0 209.079605 73455.0 212.962189 3816.0 234.571289 2858.0 357.898956 2846.0 374.134369 15750.0 389.158051 3149919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117343 PEPMASS=411.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-{[4-(4-methyl(1,2,4-triazol-3-yl))phenyl]amino}propa n-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(-c3nncn3C)cc2)cc1OC INCHI=InChI=1S/C20H22N4O3/c1-24-13-22-23-20(24)14-4-7-16(8-5-14)21-11-10-17(25)15-6-9-18(26-2)19(12-15)27-3/h4-9,12-13,21H,10-11H2,1-3H3 INCHIAUX=UDCLZAYFHCUNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117343 SCANS=14909 50.166672 2129.0 56.896969 2050.0 57.633461 2104.0 66.74807 2805.0 70.403069 2365.0 73.956528 2558.0 73.960762 2904.0 82.403763 2625.0 118.663048 3475.0 157.980133 2651.0 158.059982 2678.0 173.083923 9842.0 202.681412 2500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117344 PEPMASS=401.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-{[4-(4-methyl(1,2,4-triazol-3-yl))phenyl]amino}propa n-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc(-c3nncn3C)cc2)cc1OC INCHI=InChI=1S/C20H22N4O3/c1-24-13-22-23-20(24)14-4-7-16(8-5-14)21-11-10-17(25)15-6-9-18(26-2)19(12-15)27-3/h4-9,12-13,21H,10-11H2,1-3H3 INCHIAUX=UDCLZAYFHCUNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117344 SCANS=14910 73.955276 2754.0 82.401192 2144.0 92.381638 2791.0 104.290771 2444.0 110.320229 2555.0 114.250816 2470.0 121.071602 2688.0 173.30101 2573.0 183.362823 2464.0 193.427658 2266.0 196.679749 2102.0 203.122177 2339.0 347.839081 2312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117345 PEPMASS=424.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(F)cc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-5-20-18(13-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-6-4-19(25)12-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=ITTXMQCYMHXRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117345 SCANS=14911 50.659851 49422.0 51.96096 50480.0 55.042122 283898.0 56.049961 12735113.0 57.057751 400085.0 58.06559 3365138.0 68.049843 910221.0 69.045036 591070.0 70.065483 31017672.0 72.044769 538075.0 72.0811 3340861.0 80.049683 496352.0 81.04493 366364.0 81.05748 69663.0 82.052773 5449913.0 82.064888 623096.0 83.060638 804337.0 84.068329 361047.0 84.081139 478022.0 85.076134 850693.0 91.054237 207498.0 95.06057 182938.0 96.068321 1527961.0 97.076073 109064128.0 97.452454 54951.0 98.083778 3986320.0 99.091637 3999814.0 105.069603 96851.0 111.091652 1719922.0 112.099709 537965.0 115.054108 299690.0 117.069427 443576.0 120.756783 46742.0 128.062134 485379.0 129.069611 706543.0 131.08551 840575.0 133.064896 59119.0 133.72142 47665.0 136.248672 70101.0 138.070938 477636.0 141.069626 74028.0 142.077408 52916.0 143.085449 478122.0 145.064651 4523353.0 145.100967 116499.0 146.072311 91475.0 147.080185 294104.0 152.086365 66313.0 155.072891 70871.0 155.085754 218507.0 156.080612 269678.0 157.064911 89276.0 158.072937 55606.0 158.096725 71873.0 159.08017 1396545.0 160.051712 66172.0 161.059677 609125.0 167.0728 178933.0 168.080917 58386.0 169.064407 67328.0 169.088501 96615.0 170.095978 236923.0 171.080154 201525.0 173.059326 1118587.0 173.096954 76463.0 174.09111 200101.0 175.075089 491469.0 183.079407 117266.0 184.075516 76530.0 185.059799 239993.0 185.082672 209033.0 186.071793 82546.0 186.091171 2179644.0 187.075302 745314.0 188.106766 296222.0 190.066513 95234.0 197.059235 92988.0 198.090378 91769.0 199.075134 312778.0 200.070587 382775.0 200.106613 1142989.0 201.090927 66062.0 209.108017 116238.0 211.448273 66448.0 212.070724 273389.0 212.105026 73709.0 213.078217 110691.0 214.085831 3066380.0 216.101868 685473.0 226.086029 1202577.0 228.101578 4685817.0 240.101257 229531.0 242.115189 71946.0 243.147903 229888.0 249.126007 71974.0 250.135254 53492.0 255.112106 65068.0 256.12027 990566.0 258.1362 74414.0 269.128937 76754.0 271.143616 33826300.0 424.202301 84028928.0 426.476166 63122.0 436.841278 45486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117346 PEPMASS=446.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(F)cc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-5-20-18(13-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-6-4-19(25)12-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=ITTXMQCYMHXRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117346 SCANS=14912 71.851646 2699.0 73.369858 2782.0 73.977676 3497.0 78.676826 2465.0 82.636902 2606.0 100.041878 2704.0 100.340393 2554.0 118.693382 2707.0 151.299286 2787.0 272.116638 13176.0 393.581726 2833.0 446.184509 3188858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117347 PEPMASS=422.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(F)cc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-5-20-18(13-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-6-4-19(25)12-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=ITTXMQCYMHXRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117347 SCANS=14913 53.686451 2484.0 65.166542 2228.0 66.765419 2577.0 73.987343 2433.0 79.61882 2400.0 82.029541 3046.0 104.330803 3893.0 124.056862 177178.0 131.050308 14988.0 133.06633 3317.0 134.041107 2757.0 136.26564 3157.0 145.066101 5404.0 150.035629 3502.0 158.046722 2526.0 158.06041 3041.0 161.061569 2942.0 163.067947 10742.0 164.052048 5067.0 172.07695 40283.0 173.060837 12018.0 181.078796 34268.0 187.064392 10547.0 200.072342 16851.0 207.093903 5364.0 209.109253 19895.0 216.103058 5383.0 231.727814 2273.0 250.138077 17281.0 271.144714 10161.0 354.120483 8399.0 422.189301 432579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117348 PEPMASS=468.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(F)cc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-5-20-18(13-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-6-4-19(25)12-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=ITTXMQCYMHXRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117348 SCANS=14914 66.564667 2489.0 68.995193 4299.0 88.415253 2617.0 92.307098 2343.0 92.421272 2912.0 104.337029 2386.0 111.317253 2445.0 124.056587 4227.0 136.272186 2792.0 151.201614 2564.0 158.871613 2432.0 422.18985 19416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117349 PEPMASS=328.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]quinazolin-4-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cnc(CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C17H17N3O2S/c1-10-8-18-14(11(2)15(10)22-3)9-23-17-19-13-7-5-4-6-12(13)16(21)20-17/h4-8H,9H2,1-3H3,(H,19,20,21) INCHIAUX=VNVBLZCHPUPMDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117349 SCANS=14915 50.015629 5034.0 51.023411 14188.0 51.74094 3465.0 53.039082 93116.0 55.018349 3748.0 60.52367 4603.0 65.039047 31209.0 66.046654 28331.0 71.593987 2827.0 74.686111 3509.0 75.686684 3763.0 77.038521 28122.0 78.046783 12414.0 79.054512 105907.0 80.049759 25147.0 81.033867 23563.0 81.070053 6640.0 85.747551 3280.0 91.054359 303718.0 92.0494 24583.0 92.354797 3888.0 93.07 1315756.0 94.041496 49384.0 94.065163 7766.0 95.049149 63462.0 99.86058 3527.0 100.069946 3464.0 103.05426 44491.0 105.044632 18720.0 105.05719 12754.0 106.064873 5270.0 107.072906 5775.0 108.080711 14068.0 109.065178 4779.0 110.059921 7033.0 115.170692 2935.0 117.05735 4913.0 118.065109 64095.0 118.622787 2837.0 119.073174 13734.0 120.080772 2938380.0 121.088432 16655.0 122.059334 3773.0 122.096107 16159.0 130.021225 3406.0 134.060715 7131.0 135.067688 41071.0 136.075729 170054.0 137.083435 6439.0 138.091415 82895.0 147.055145 155104.0 148.075851 29754.0 149.083374 16826.0 150.037735 3960.0 150.091293 394928.0 151.044601 5648.0 152.07048 18956.0 154.031219 7420.0 154.086029 5709.0 160.063065 135288.0 162.000565 12986.0 163.793121 3614.0 166.032196 72077.0 167.039703 29549.0 168.101837 1353690.0 180.047607 16358.0 181.05542 5619.0 182.063339 1284555.0 191.117386 40226.0 249.240997 3962.0 250.09758 18793.0 262.096893 5206.0 264.112457 14315.0 266.128723 17709.0 276.111267 4155.0 278.092072 56013.0 279.099915 30717.0 280.107544 160746.0 294.123444 51284.0 295.131073 190809.0 311.083496 4063.0 328.11084 2796551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117350 PEPMASS=350.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]quinazolin-4-ol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cnc(CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C17H17N3O2S/c1-10-8-18-14(11(2)15(10)22-3)9-23-17-19-13-7-5-4-6-12(13)16(21)20-17/h4-8H,9H2,1-3H3,(H,19,20,21) INCHIAUX=VNVBLZCHPUPMDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117350 SCANS=14916 59.494629 2138.0 65.638573 2176.0 67.768082 2203.0 71.434929 2145.0 72.318512 2205.0 128.647034 2471.0 136.184219 2504.0 146.458008 2516.0 157.938522 2409.0 230.640915 2577.0 299.62558 2449.0 322.083832 2471.0 350.092926 1145361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117351 PEPMASS=326.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxy-3,5-dimethyl-2-pyridyl)methylthio]quinazolin-4-ol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cnc(CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C17H17N3O2S/c1-10-8-18-14(11(2)15(10)22-3)9-23-17-19-13-7-5-4-6-12(13)16(21)20-17/h4-8H,9H2,1-3H3,(H,19,20,21) INCHIAUX=VNVBLZCHPUPMDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117351 SCANS=14917 57.975182 149784.0 57.978451 5064.0 58.9189 2106.0 66.746857 2551.0 73.956543 2227.0 89.361351 2273.0 91.610382 2017.0 116.038078 19770.0 126.706963 2484.0 148.010681 3824.0 157.982925 3411.0 176.005173 35774.0 177.012848 352894.0 197.561813 2539.0 217.638229 2412.0 276.077393 46003.0 277.086121 8756.0 278.093567 9188.0 279.856049 3499.0 292.107758 18986.0 326.096832 180655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117352 PEPMASS=289.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-(piperazinylmethyl)chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCNCC3)c2c1 INCHI=InChI=1S/C16H20N2O3/c1-2-20-13-3-4-15-14(10-13)12(9-16(19)21-15)11-18-7-5-17-6-8-18/h3-4,9-10,17H,2,5-8,11H2,1H3 INCHIAUX=CJHWOLKPDGBELM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117352 SCANS=14918 55.018471 5371.0 56.049931 492174.0 57.045189 8270.0 57.057732 133860.0 58.06554 96279.0 68.04982 64105.0 69.044853 3552.0 70.06543 372013.0 71.060707 29539.0 72.081017 17132.0 73.076332 34476.0 73.348122 3600.0 79.054398 13212.0 80.0495 4080.0 81.069992 7238.0 82.0653 23865.0 83.060539 225806.0 84.068382 867548.0 84.959846 16601.0 85.076172 1986102.0 86.083946 244705.0 87.091789 148809.0 89.912498 4066.0 90.976486 5626.0 91.054237 74773.0 92.37674 3477.0 93.069687 8148.0 97.075974 294658.0 98.083809 74591.0 99.091621 197297.0 100.03437 3502.0 103.054176 27067.0 105.069817 121854.0 106.065201 13103.0 107.04911 72825.0 108.404007 3748.0 109.028397 52221.0 110.059753 5773.0 110.083603 14991.0 113.071022 3476.0 115.054176 6790.0 117.069527 6637.0 118.87661 3314.0 119.049004 189503.0 119.718033 4415.0 121.064636 71984.0 123.043663 18902.0 123.091293 14526.0 125.069832 4254.0 125.106918 7215.0 131.049057 57060.0 133.06456 179169.0 135.043808 123184.0 135.225342 3417.0 137.059372 23901.0 145.064209 28800.0 146.059845 8508.0 147.043823 1346219.0 147.079529 40768.0 148.075531 3929.0 149.059509 199884.0 149.073044 7693.0 151.075119 12398.0 159.04393 39576.0 159.080505 17077.0 160.051819 3985.0 160.075165 14854.0 161.059464 77043.0 161.095291 5175.0 162.05452 21572.0 162.091293 4602.0 163.038742 183742.0 163.074814 61792.0 170.06015 8464.0 171.042801 6167.0 171.067291 6866.0 172.07576 18645.0 173.059097 14598.0 174.030563 3788.0 174.05423 13903.0 175.03923 203934.0 175.075134 2010304.0 176.069763 15559.0 177.054474 71472.0 177.090622 50695.0 186.054382 5579.0 187.062424 23471.0 188.070068 41481.0 188.106079 4295.0 189.053818 21169.0 189.091034 254815.0 190.085587 29037.0 190.122604 14635.0 191.069916 941765.0 198.054596 5536.0 200.07103 13419.0 201.090439 14939.0 202.04866 4124.0 202.085159 8135.0 203.070236 280484.0 204.100815 57054.0 205.085464 115485.0 214.085999 6608.0 216.065384 5856.0 216.101273 59371.0 217.066879 3940.0 217.085892 109655.0 218.081512 31052.0 218.117035 73174.0 228.1008 7349.0 230.080505 4840.0 231.087494 7863.0 232.096161 24036.0 232.131714 14767.0 237.908859 5349.0 242.104248 4938.0 244.095871 64400.0 246.111862 303325.0 246.136276 13745.0 247.142303 6251.0 260.127808 47535.0 261.159058 19006.0 264.609161 4450.0 271.143738 27657.0 272.127197 8608.0 289.1539 6461517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117353 PEPMASS=311.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-(piperazinylmethyl)chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCNCC3)c2c1 INCHI=InChI=1S/C16H20N2O3/c1-2-20-13-3-4-15-14(10-13)12(9-16(19)21-15)11-18-7-5-17-6-8-18/h3-4,9-10,17H,2,5-8,11H2,1H3 INCHIAUX=CJHWOLKPDGBELM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117353 SCANS=14919 62.12944 2090.0 65.120689 2091.0 66.732513 2156.0 80.42292 2173.0 82.388237 2290.0 83.470612 2342.0 92.364929 2428.0 107.773468 2423.0 126.531021 2479.0 128.466995 2061.0 157.94928 3381.0 162.959457 2121.0 168.283524 2053.0 199.372223 2813.0 204.70224 2201.0 209.315033 4711.0 240.451859 2222.0 272.550201 2293.0 311.135712 175546.0 329.145538 12344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117354 PEPMASS=693.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1L9PTI CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1 INCHI=InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24?,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 INCHIAUX=GAOZTHIDHYLHMS-QPJULDDXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117354 SCANS=14920 55.054569 58374.0 82.392593 40954.0 83.431793 48126.0 84.996948 42725.0 93.06987 51802.0 95.085426 64056.0 107.085167 227687.0 109.025673 54997.0 109.100143 44358.0 110.033508 87632.0 111.080093 51038.0 123.041138 91279.0 125.095703 67749.0 136.204376 46026.0 137.056824 60800.0 139.111618 47592.0 146.691101 46219.0 149.095322 187967.0 165.053177 340519.0 165.088028 315977.0 166.095963 92343.0 177.087891 86679.0 179.103882 252697.0 181.084335 41624.0 191.103973 568491.0 197.07843 1986332.0 205.1194 181871.0 207.438782 150165.0 207.460495 91909.0 209.114624 906083.0 217.119812 49828.0 221.115265 47006.0 235.129898 68778.0 237.10936 1236427.0 255.119629 893406.0 255.415649 61202.0 265.140747 80825.0 277.17868 175589.0 287.162933 88975.0 289.177948 80390.0 301.178528 53013.0 303.19162 716972.0 305.171539 295826.0 307.187317 67138.0 319.188141 110130.0 321.203247 1703360.0 323.181366 359443.0 331.186523 57065.0 343.22403 399270.0 345.202698 637441.0 361.191803 83634.0 361.237427 454548.0 363.213226 1179839.0 373.234955 290086.0 379.209595 374588.0 383.254486 280240.0 387.250183 991808.0 389.22818 379820.0 391.243927 567776.0 401.267456 168042.0 403.245209 170806.0 405.260651 2673795.0 407.240601 494776.0 419.278076 71804.0 421.259583 51184.0 435.270233 59609.0 443.276398 5421128.0 445.257996 253553.0 461.286896 26250302.0 463.263611 558660.0 471.268799 191937.0 473.284424 92213.0 475.300293 170003.0 479.297546 22984642.0 481.329315 183775.0 483.307617 3094469.0 489.282013 820828.0 491.298431 506805.0 501.318237 7755869.0 507.293884 589557.0 511.304779 64060.0 513.317749 91821.0 519.328918 60096.0 523.337585 602507.0 529.313599 265445.0 531.332825 329298.0 541.348816 1797380.0 543.328552 65594.0 553.355408 53105.0 555.327393 54560.0 557.347778 105300.0 559.358459 794375.0 563.371399 758340.0 569.34613 72987.0 577.3703 302239.0 581.381042 4051099.0 587.355408 66354.0 597.38092 62528.0 599.391541 3394966.0 605.366577 63227.0 615.385498 58411.0 617.402893 777618.0 639.37915 81740.0 643.373962 91459.0 657.395264 821918.0 675.407227 10163151.0 679.508606 62628.0 688.71814 74756.0 693.418091 101522368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117355 PEPMASS=669.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1L9PTI CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1 INCHI=InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24?,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 INCHIAUX=GAOZTHIDHYLHMS-QPJULDDXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117355 SCANS=14921 51.94315 2960.0 55.884121 2865.0 57.034119 35760.0 58.005341 3789.0 66.745567 3463.0 68.45002 3028.0 71.049744 5756.0 73.95575 3317.0 77.454193 2745.0 85.029243 14131.0 85.128906 2963.0 87.044937 93573.0 97.065643 4695.0 99.044884 13419.0 101.060791 72844.0 104.287193 4593.0 111.081581 12095.0 113.061073 6121.0 123.081123 3927.0 125.060181 2961.0 137.096909 24055.0 137.624283 2689.0 141.091858 6476.0 141.890396 3285.0 153.092407 4307.0 177.128387 3526.0 223.739883 3425.0 253.643021 3008.0 276.339478 2981.0 293.676392 2898.0 409.220764 3433.0 526.931519 3636.0 637.404907 5539.0 669.423035 728981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117356 PEPMASS=688.463 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1L9PTI CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1 INCHI=InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24?,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 INCHIAUX=GAOZTHIDHYLHMS-QPJULDDXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117356 SCANS=14922 51.453442 3008.0 55.018429 19891.0 55.05484 33806.0 57.034019 44389.0 62.008968 3331.0 67.054581 26717.0 69.033981 34805.0 69.070343 27950.0 69.181732 2875.0 71.049492 6525.0 73.065422 3428.0 78.456337 3497.0 79.05455 37850.0 81.070129 58232.0 83.049492 47792.0 83.08593 33848.0 85.028664 50724.0 85.065041 8138.0 91.054459 21930.0 91.28627 3415.0 93.070107 65724.0 93.99585 3908.0 95.049263 19222.0 95.085678 53958.0 97.06501 62067.0 97.101173 13975.0 99.080498 17344.0 105.070007 31835.0 107.085564 193049.0 109.06498 28211.0 109.101189 69821.0 111.080597 45817.0 113.059273 4079.0 113.095451 5080.0 115.979179 3260.0 117.054802 16937.0 119.085541 43092.0 121.064919 66324.0 121.10125 70897.0 123.080452 50532.0 123.116753 4142.0 125.059677 22481.0 125.096107 243028.0 127.07531 13559.0 131.085754 24645.0 133.10112 44604.0 135.080414 21766.0 135.116974 15649.0 137.0961 55723.0 139.075378 8065.0 139.111893 47921.0 143.085373 14490.0 143.106659 4314.0 145.101532 14665.0 147.080429 6218.0 147.117432 8341.0 149.09613 245107.0 149.132706 4521.0 151.111893 13199.0 155.106827 6296.0 157.101044 8393.0 157.964447 4893.0 159.117493 15711.0 161.096222 46400.0 161.132568 21732.0 163.111816 18773.0 165.090958 4020.0 167.107056 33992.0 171.116806 18509.0 173.132324 17460.0 175.111633 18693.0 175.148407 3492.0 177.12738 23162.0 179.142929 14099.0 185.132965 4992.0 189.127197 30724.0 195.137009 4243.0 201.164398 4183.0 217.122406 7612.0 261.185455 15725.0 267.159302 29124.0 267.560669 4133.0 279.195679 44891.0 301.217285 5667.0 305.210754 3825.0 319.2258 38539.0 327.17511 3539.0 363.250549 6182.0 385.272308 5932.0 403.284027 24641.0 421.29483 184239.0 425.303986 7759.0 443.316254 58126.0 457.296051 5115.0 461.325989 426462.0 475.301483 16842.0 581.383423 13873.0 585.375793 8122.0 599.395569 29157.0 617.404602 257715.0 635.413513 86628.0 653.422668 14900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117357 PEPMASS=418.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]acet amide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=NC2CCCCC2)cc1 INCHI=InChI=1S/C26H31N3O2/c1-31-20-13-11-18(12-14-20)26-25-22(21-9-5-6-10-23(21)28-25)15-16-29(26)17-24(30)27-19-7-3-2-4-8-19/h5-6,9-14,19,26,28H,2-4,7-8,15-17H2,1H3,(H,27,30) INCHIAUX=JBBLCTXSNSOSSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117357 SCANS=14923 53.039059 4446.0 55.05476 90072.0 59.060902 31350.0 69.045021 4644.0 70.029243 7129.0 82.409218 3729.0 83.08577 282813.0 87.055527 439593.0 91.054413 4502.0 91.732697 3092.0 98.096489 152186.0 104.300537 3742.0 112.112053 385535.0 115.053864 4998.0 117.069794 5969.0 121.06469 143250.0 121.121979 2965.0 130.06488 6555.0 133.065033 3864.0 142.065247 5828.0 144.080765 233038.0 145.064606 41291.0 148.075699 31104.0 154.065033 5043.0 156.626556 3253.0 167.642441 3525.0 169.133545 1073915.0 171.091965 11827.0 177.689575 3214.0 182.824356 3316.0 193.096237 14122.0 197.651093 3289.0 204.080475 16795.0 205.088409 7046.0 206.096619 15519.0 207.103607 16993.0 210.009018 4501.0 217.089203 23651.0 218.096069 66446.0 219.104263 27847.0 220.075073 18468.0 221.084641 4873.0 230.095703 32679.0 231.104279 11932.0 233.096252 6176.0 234.091293 25246.0 235.098999 88952.0 236.106567 106307.0 246.090561 5707.0 247.099075 21300.0 248.107178 18727.0 250.122452 1105507.0 260.106903 6417.0 262.122223 210197.0 275.175354 36282.0 291.149231 42736.0 303.217499 3860.0 342.772217 3140.0 418.247925 265806.0 444.494385 3932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117358 PEPMASS=440.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]acet amide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=NC2CCCCC2)cc1 INCHI=InChI=1S/C26H31N3O2/c1-31-20-13-11-18(12-14-20)26-25-22(21-9-5-6-10-23(21)28-25)15-16-29(26)17-24(30)27-19-7-3-2-4-8-19/h5-6,9-14,19,26,28H,2-4,7-8,15-17H2,1H3,(H,27,30) INCHIAUX=JBBLCTXSNSOSSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117358 SCANS=14924 55.942261 2397.0 61.352299 2601.0 65.611397 2388.0 68.392181 2354.0 69.580559 2666.0 78.992989 2548.0 136.226425 2965.0 146.255005 2516.0 191.115387 199493.0 195.444855 2429.0 202.303452 2740.0 213.050995 2987.0 303.759155 2805.0 440.230286 1202436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117359 PEPMASS=462.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]acet amide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=NC2CCCCC2)cc1 INCHI=InChI=1S/C26H31N3O2/c1-31-20-13-11-18(12-14-20)26-25-22(21-9-5-6-10-23(21)28-25)15-16-29(26)17-24(30)27-19-7-3-2-4-8-19/h5-6,9-14,19,26,28H,2-4,7-8,15-17H2,1H3,(H,27,30) INCHIAUX=JBBLCTXSNSOSSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117359 SCANS=14925 71.593323 2858.0 73.970581 2542.0 82.419006 3097.0 92.401001 3567.0 136.238892 3404.0 158.00618 2483.0 275.118927 4921.0 293.341858 2891.0 416.235931 20222.0 422.337372 2593.0 693.242981 2717.0 808.16748 2917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117360 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flavokawain b CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)C=Cc2ccccc2)c(OC)c1 INCHI=InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+ INCHIAUX=QKQLSQLKXBHUSO-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117360 SCANS=14926 53.03904 19961.0 55.01823 3937.0 60.080978 3970.0 63.023369 3174.0 65.03907 39612.0 67.054482 6490.0 68.997467 5481.0 69.033653 18254.0 74.931084 3834.0 77.038399 2707.0 79.054558 34985.0 80.02581 20053.0 81.033524 20725.0 83.049294 12711.0 91.054367 68772.0 92.376709 3338.0 93.027718 3205.0 93.033569 47173.0 94.041313 13627.0 94.779129 2867.0 95.012657 6161.0 95.049217 136610.0 95.79216 2939.0 97.064667 19088.0 103.054153 404030.0 104.282173 3658.0 107.049187 23657.0 108.020248 5927.0 109.028023 7344.0 110.0364 6703.0 111.044037 64705.0 113.059502 5690.0 119.013023 4900.0 121.028183 28387.0 121.064201 3384.0 122.035957 13049.0 123.008217 3719.0 123.043839 49192.0 125.023178 6047.0 125.059723 87335.0 131.049103 443504.0 135.043686 13201.0 137.023773 10808.0 138.031097 220282.0 141.054855 24417.0 149.023087 7178.0 151.038986 72042.0 151.074814 11041.0 153.054718 40067.0 155.033707 5991.0 165.069351 6948.0 166.025955 221300.0 175.993973 3385.0 181.049362 4857834.0 181.681198 4100.0 184.036407 302273.0 193.049286 3769.0 199.059769 3057.0 225.541153 3305.0 238.837387 3057.0 243.100952 25537.0 267.1026 4948.0 269.079651 4360.0 285.111694 1673442.0 285.332855 11198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117361 PEPMASS=370.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(=O)N3CCCc4ccccc43)n(C)c2n1 INCHI=InChI=1S/C18H19N5O2S/c1-11-19-16-15(17(25)20-11)21-18(22(16)2)26-10-14(24)23-9-5-7-12-6-3-4-8-13(12)23/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,19,20,25) INCHIAUX=JBNROCKALOHPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117361 SCANS=14927 50.368919 3206.0 59.06094 5093.0 67.02961 5103.0 81.951286 3245.0 82.141853 4049.0 82.39283 3250.0 83.99012 4520.0 84.985764 87887.0 84.99102 5712.0 91.054337 44187.0 97.891006 3399.0 106.064911 4007.0 108.055351 11822.0 117.057709 4362.0 117.519623 3456.0 118.06514 1227979.0 118.644547 3239.0 122.071831 4713.0 124.05069 17698.0 125.058449 7635.0 126.002037 4214.0 126.012131 19884.0 131.072495 13969.0 132.080856 5574.0 133.08815 4277.0 134.034363 6670.0 134.096359 4318.0 140.027817 5365.0 141.157791 3369.0 144.022995 3461.0 144.080246 5554.0 146.060043 109718.0 146.083878 6443.0 146.09642 100670.0 147.066742 7559.0 150.012543 3475.0 150.996353 14506.0 151.061508 78281.0 152.027481 5320.0 154.006943 370085.0 163.06134 74170.0 164.069092 80759.0 165.077164 227771.0 166.043152 31363.0 166.058472 4169.0 167.038589 20616.0 168.022705 86437.0 172.017929 4755.0 172.075607 58862.0 174.091141 32632.0 175.061142 13511.0 176.069443 82834.0 177.023361 12201.0 177.077057 53471.0 186.033035 13875.0 191.039001 24578.0 195.033539 3198649.0 196.017059 6261.0 197.049561 13469.0 209.049118 2209918.0 210.03299 13757.0 220.511993 4009.0 222.021515 4219.0 227.059509 5675.0 237.0439 4685621.0 250.074295 23410.0 370.131592 64773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117362 PEPMASS=392.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(=O)N3CCCc4ccccc43)n(C)c2n1 INCHI=InChI=1S/C18H19N5O2S/c1-11-19-16-15(17(25)20-11)21-18(22(16)2)26-10-14(24)23-9-5-7-12-6-3-4-8-13(12)23/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,19,20,25) INCHIAUX=JBNROCKALOHPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117362 SCANS=14928 77.730347 3025.0 92.727654 3104.0 97.174156 2662.0 118.065117 101983.0 132.080811 24317.0 146.060318 30449.0 154.062576 5037.0 174.091766 11742.0 185.079071 3304.0 187.059692 4824.0 196.072815 23340.0 217.014938 5442.0 218.023148 590542.0 219.030991 42545.0 227.053116 16404.0 231.031128 32402.0 259.025635 161116.0 286.163086 3214.0 392.114807 5299182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117363 PEPMASS=368.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(=O)N3CCCc4ccccc43)n(C)c2n1 INCHI=InChI=1S/C18H19N5O2S/c1-11-19-16-15(17(25)20-11)21-18(22(16)2)26-10-14(24)23-9-5-7-12-6-3-4-8-13(12)23/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,19,20,25) INCHIAUX=JBNROCKALOHPSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117363 SCANS=14929 56.894058 2842.0 57.975262 36216.0 59.433189 2589.0 65.193878 2455.0 72.059517 2791.0 72.895798 2497.0 79.029877 14252.0 89.319313 2136.0 92.37207 2979.0 94.936546 2595.0 104.278458 3471.0 106.041039 3023.0 120.056793 3327.0 136.196823 2837.0 148.039047 12343.0 161.046829 20846.0 163.062576 89283.0 164.028732 11190.0 192.998627 3473.0 193.018875 155654.0 194.026688 765194.0 207.034546 55320.0 234.220428 2578.0 235.029449 235802.0 325.11203 12942.0 368.118256 86165.0 385.531494 2514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117364 PEPMASS=337.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OC INCHI=InChI=1S/C17H14Cl2O3/c1-21-16-8-5-12(9-17(16)22-2)15(20)7-4-11-3-6-13(18)10-14(11)19/h3-10H,1-2H3/b7-4+ INCHIAUX=ROEWVZKDIRTGTM-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117364 SCANS=14930 52.749729 4099.0 53.002621 9307.0 57.150509 4674.0 65.039009 6941.0 65.581108 4864.0 66.0466 4745.0 75.02317 207881.0 77.002449 23249.0 79.054672 20378.0 84.984306 10028.0 86.999969 4998.0 92.380341 5177.0 94.041573 7130.0 99.022537 37675.0 109.0644 5131.0 110.999413 32313.0 122.036591 17871.0 123.043648 5930.0 125.014977 75198.0 134.999268 67820.0 136.007431 4971712.0 139.075195 4619.0 149.37677 4500.0 153.010056 52367.0 155.070801 6965.0 157.97139 4841.0 158.976593 28774.0 163.00563 263377.0 163.075455 6509.0 164.002045 6654.0 165.054398 155118.0 165.069366 8106.0 169.968445 6938.0 170.976166 15052534.0 174.971802 19714.0 188.98674 45221.0 198.971024 13666126.0 212.002487 192370.0 230.174316 4978.0 231.033112 7663.0 241.042114 6497.0 257.036072 7866.0 271.05069 8632.0 285.031403 6932.0 286.036804 7702.0 301.061279 10588.0 302.066803 7172.0 303.389954 5086.0 305.011566 7125.0 306.020111 10302.0 322.011932 5837.0 337.038452 5578569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117365 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117365 SCANS=14931 53.262379 2028.0 63.02356 2557.0 65.002907 4621.0 75.664864 2098.0 76.599197 2307.0 83.013481 4054.0 83.550957 2245.0 92.388168 3625.0 93.03463 4261.0 102.513443 2125.0 104.481354 2171.0 107.013603 13210.0 109.229782 2142.0 111.163643 1999.0 118.669777 2765.0 120.961708 3415.0 124.675659 2572.0 133.029526 49154.0 143.050415 3323.0 148.956482 8850.0 149.024216 4485.0 151.003281 23381.0 163.002502 2411.0 171.043732 2314.0 175.03952 9384.0 184.698593 2147.0 185.061066 3187.0 187.039886 4925.0 197.325928 2073.0 199.039536 5095.0 207.876114 2293.0 211.039566 3876.0 216.922211 3818.0 229.051819 3167.0 239.034744 3392.0 243.030945 3845.0 261.201935 2194.0 285.040222 271722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117366 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117366 SCANS=14932 51.89098 2135.0 60.538269 2371.0 63.02354 5393.0 65.002777 9197.0 76.551788 2444.0 77.350693 2102.0 78.373642 2370.0 83.013474 12957.0 93.034637 33679.0 107.013611 13346.0 108.020927 3003.0 109.029137 10929.0 117.03463 5263.0 120.961891 9862.0 123.008621 3697.0 123.045937 3686.0 130.042252 3270.0 133.029816 2959.0 135.008896 5472.0 137.024567 5457.0 143.050674 19811.0 143.060654 2378.0 145.029602 10007.0 148.957245 11263.0 151.003448 10200.0 154.042419 8727.0 157.0298 3196.0 157.06543 8328.0 158.03685 2892.0 159.044876 12709.0 161.024338 11870.0 163.004181 11074.0 164.011368 3813.0 167.050507 3979.0 169.065765 13174.0 171.045609 13398.0 173.023758 8480.0 185.060822 31573.0 187.039948 20643.0 195.0457 2339.0 201.056137 4168.0 211.04039 17755.0 213.055847 14259.0 214.027481 9427.0 215.034698 4467.0 216.922089 10206.0 227.035248 5048.0 229.050888 18576.0 239.03511 18601.0 240.044785 3591.0 243.030197 8526.0 255.030365 5852.0 256.038422 3246.0 257.045258 5609.0 268.041779 2653.0 277.997589 2906.0 284.034302 2973.0 285.040741 739294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117367 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117367 SCANS=14933 51.023441 3503.0 53.039108 13283.0 55.018459 16266.0 61.286621 3407.0 65.038963 35740.0 67.018227 38174.0 68.997467 240505.0 69.033821 24481.0 71.013252 13815.0 77.039192 3221.0 79.054466 65057.0 81.03373 39623.0 83.012848 4249.0 84.959846 6881.0 91.054337 8307.0 93.033707 5495.0 94.041367 4256.0 95.013092 4642.0 95.049271 36313.0 97.028183 12562.0 103.053993 24934.0 105.033501 115947.0 107.049072 142991.0 109.028427 99830.0 111.007622 205117.0 111.043732 27053.0 115.054337 20991.0 117.069763 26389.0 119.049187 20984.0 121.028397 865657.0 125.02256 3902.0 127.039001 39036.0 128.061935 14957.0 129.01799 4788.0 129.069855 46430.0 131.049194 4354.0 133.028427 128196.0 133.064499 7935.0 134.036209 6816.0 135.044174 57863.0 135.079773 4749.0 137.023285 297196.0 139.054367 7917.0 141.070099 40123.0 143.049179 4139.0 145.028625 3968.0 145.064651 80594.0 147.043976 190883.0 147.080307 4302.0 149.022873 6127.0 151.039169 16112.0 153.018173 1394967.0 155.048096 4719.0 157.064758 176881.0 161.023041 12987.0 161.059921 56442.0 163.039734 14070.0 165.018158 511424.0 166.025452 6837.0 167.048981 5503.0 169.064743 25487.0 171.02887 21552.0 171.044083 90449.0 173.059326 20280.0 175.038635 34716.0 175.075546 19808.0 177.055344 4773.0 179.034698 5609.0 183.028656 243832.0 184.051559 5036.0 185.059601 186881.0 188.048035 3639.0 189.054016 44398.0 191.032913 3820.0 193.012482 3983.0 194.021057 16367.0 195.043533 5740.0 197.059311 37963.0 199.038696 18150.0 201.054108 21700.0 202.061798 6409.0 203.034546 28717.0 203.069382 39698.0 212.04657 7070.0 213.054474 458107.0 216.041977 19830.0 217.049408 23043.0 218.056793 4367.0 219.065857 5553.0 223.037537 3557.0 229.049515 50029.0 230.056519 5667.0 231.06485 193233.0 241.049118 232187.0 242.057663 7827.0 243.06427 27552.0 245.044495 20437.0 257.043701 8010.0 258.051849 357405.0 259.059387 132668.0 263.054993 7818.0 263.90448 6302.0 269.043854 52121.0 270.05249 4198.0 285.039429 3951.0 285.803467 12725.0 286.046539 20778.0 287.054565 8548488.0 288.315948 10641.0 288.348389 3789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117368 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117368 SCANS=14934 60.872688 3216.0 63.023479 58659.0 65.002777 53575.0 66.810806 2736.0 67.01825 13608.0 68.997627 2746.0 69.665573 2920.0 79.018478 6195.0 83.013611 73979.0 90.841713 3167.0 91.018547 19091.0 93.027748 6692.0 93.034431 199996.0 95.013687 27892.0 107.013847 103775.0 108.021606 30515.0 109.029388 73562.0 114.686943 2983.0 115.055672 2923.0 117.034599 62192.0 119.013779 21338.0 119.049789 11847.0 121.029572 27093.0 123.008682 25905.0 123.045067 32892.0 124.015846 3603.0 127.130623 3968.0 127.141129 3498.0 129.03511 3915.0 130.042114 19059.0 131.0504 27523.0 132.020981 4557.0 133.029419 31514.0 133.065155 3114.0 135.008682 55653.0 135.045044 3358.0 136.227356 2950.0 137.024139 55692.0 141.070755 15327.0 143.050079 97941.0 145.029312 70814.0 145.065521 16087.0 147.008377 5470.0 147.044846 14127.0 151.003693 82326.0 153.019363 4501.0 154.042343 71628.0 155.050308 41935.0 156.05777 24559.0 157.029602 24966.0 157.065674 59972.0 158.037613 22283.0 159.045013 103117.0 161.024246 48942.0 161.060211 6225.0 163.003464 63640.0 164.011444 35478.0 165.019592 30955.0 167.05043 47656.0 168.057831 25654.0 169.014099 10569.0 169.02951 12158.0 169.065811 82531.0 171.04483 95242.0 173.024078 44804.0 173.06076 14431.0 174.006622 2991.0 174.032303 11993.0 175.039597 11927.0 177.055023 2838.0 182.037033 6205.0 183.044464 37552.0 184.053436 31819.0 185.023026 4187.0 185.060745 179098.0 187.021683 6451.0 187.039932 160818.0 189.055878 22293.0 189.526031 3158.0 190.999619 4598.0 191.03479 15204.0 192.006546 18281.0 195.044556 37654.0 195.99971 5763.0 196.052658 12933.0 197.060577 17059.0 198.031754 19405.0 199.040085 28953.0 201.055908 55924.0 210.030533 4322.0 211.04007 105636.0 211.236099 4829.0 212.047958 19995.0 213.055328 72288.0 214.02684 66259.0 215.034714 55274.0 217.049026 3593.0 219.029617 21883.0 220.063309 4413.0 223.040131 6747.0 227.035019 66189.0 228.041428 4176.0 229.050323 135976.0 239.034668 140368.0 240.042435 35132.0 241.050842 18019.0 243.02948 56146.0 255.030228 58419.0 256.036316 18824.0 257.045105 54813.0 267.028961 20485.0 268.037933 27125.0 283.781281 3532.0 284.032074 30805.0 285.040283 4678446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117369 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117369 SCANS=14935 53.03912 7502.0 54.79372 2750.0 55.018299 5697.0 56.260681 2844.0 65.039017 15689.0 67.018211 20591.0 68.997482 142718.0 69.033836 13250.0 69.745529 2686.0 71.013046 4667.0 79.054413 38298.0 81.033661 18804.0 84.960159 4875.0 91.054482 6659.0 95.049271 14067.0 96.151947 3393.0 97.028381 5013.0 99.857483 2659.0 103.054153 18567.0 105.033432 65841.0 107.049049 81943.0 109.028351 64001.0 110.999397 6099.0 111.007637 119577.0 111.043617 11951.0 115.054131 5750.0 117.069458 11814.0 119.049103 13192.0 121.028397 506382.0 127.039139 15715.0 128.06192 5674.0 129.070007 21253.0 133.028259 69603.0 133.064026 3614.0 135.044128 32026.0 137.023254 168803.0 141.069641 19989.0 145.02771 5833.0 145.064743 44552.0 147.043961 108616.0 150.251556 3261.0 151.038406 13353.0 153.018188 831811.0 157.064697 104772.0 157.077026 2987.0 157.954483 4123.0 161.024368 5164.0 161.060349 23946.0 163.038925 3437.0 165.018158 304941.0 166.024811 4432.0 167.048676 3720.0 168.924484 3837.0 169.064514 12655.0 171.029022 8378.0 171.043396 53897.0 173.060074 4551.0 175.038986 12885.0 175.074631 11986.0 183.028748 152657.0 184.05162 3775.0 185.059616 101609.0 186.93634 3913.0 189.054398 22655.0 191.032867 5969.0 194.020889 6797.0 197.05957 24318.0 199.038239 7247.0 201.053558 4729.0 203.033966 21559.0 203.070099 23801.0 212.046768 4037.0 213.054367 257484.0 216.041504 5509.0 217.049194 11712.0 223.037964 5114.0 228.842056 3372.0 229.049271 26349.0 230.055573 3457.0 230.905975 3760.0 231.06488 105457.0 240.042999 3554.0 241.048904 113755.0 242.057693 3929.0 243.064636 14895.0 245.044373 5362.0 257.043243 4437.0 258.05188 217503.0 259.059326 68383.0 263.055817 6677.0 263.904694 6458.0 263.939087 10442.0 269.043945 31118.0 286.047668 4063.0 287.054688 5009849.0 288.317383 6028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117370 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117370 SCANS=14936 56.69466 2577.0 60.560219 2128.0 65.039124 3249.0 68.997459 14295.0 70.335007 2388.0 72.937424 2195.0 79.054543 2513.0 105.03363 4523.0 107.049156 4119.0 109.02887 3545.0 111.007347 9190.0 117.341118 2278.0 121.028389 47576.0 128.955795 2063.0 132.301376 2165.0 133.028275 3588.0 135.044601 2255.0 137.023285 16596.0 144.086578 2365.0 145.065186 2655.0 147.043716 10733.0 152.277557 2285.0 153.018219 90257.0 157.064346 10810.0 161.059937 2455.0 162.509827 2217.0 163.936829 2183.0 165.01828 33690.0 165.287888 2170.0 171.044113 4994.0 183.028732 15263.0 185.060257 4884.0 208.456497 2141.0 213.054962 25642.0 215.28688 2661.0 231.065338 11672.0 241.048615 13031.0 258.051575 18130.0 259.059418 3336.0 261.41687 2548.0 263.904999 19265.0 269.043396 2702.0 287.054626 550331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117371 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117371 SCANS=14937 66.752876 2840.0 66.923607 2628.0 82.413422 3827.0 83.107246 2860.0 104.301392 3307.0 136.235764 3001.0 146.960892 5128.0 174.955704 4083.0 185.061432 3341.0 209.931824 9545.0 229.050171 4525.0 285.040588 210559.0 304.91748 3184.0 535.633911 3120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117372 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117372 SCANS=14938 53.06815 2817.0 59.512539 2514.0 60.38089 2818.0 64.405281 2692.0 70.4534 2437.0 73.948601 3260.0 92.374771 2979.0 104.28199 3927.0 120.383133 2710.0 126.172333 2818.0 146.960358 5132.0 157.956192 2846.0 174.956345 4343.0 268.875031 2673.0 285.040558 76587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117373 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kaempferol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117373 SCANS=14939 60.43903 2439.0 62.78783 2985.0 66.752563 3652.0 70.578133 2743.0 73.964447 2940.0 92.393127 2553.0 103.173737 2629.0 110.165283 2913.0 146.960678 3049.0 185.309113 2958.0 210.115005 3092.0 210.133575 3495.0 231.926865 2828.0 258.819672 2635.0 267.009247 3056.0 285.040527 25753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117374 PEPMASS=432.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C23H26ClNO5/c1-12-19(23(28)30-14-6-3-4-7-14)20(21-16(25-12)8-5-9-17(21)26)13-10-15(24)22(27)18(11-13)29-2/h10-11,14,20,25,27H,3-9H2,1-2H3 INCHIAUX=VFTYKWFECKNQNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117374 SCANS=14940 54.8955 3381.0 55.7911 3183.0 69.070282 3578.0 71.687027 3600.0 73.94902 4948.0 80.343872 2885.0 92.372772 4349.0 106.064987 3398.0 114.583412 3177.0 117.057449 3505.0 129.685043 3350.0 134.060577 4059.0 150.054871 13047.0 160.0755 320148.0 161.083542 5372.0 162.091156 62436.0 178.049759 41921.0 178.085464 4578.0 188.070328 477058.0 205.322678 4568.0 205.350983 3354.0 206.080917 5942845.0 239.095337 4332.0 267.08606 3654.0 268.096588 4773.0 274.143188 1407241.0 295.082306 6044.0 296.090393 14217.0 302.057709 15362.0 314.057495 17397.0 330.051849 6885.0 331.059784 17082.0 346.083557 66140.0 348.848328 3565.0 365.74118 3379.0 374.975525 3932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117375 PEPMASS=430.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C23H26ClNO5/c1-12-19(23(28)30-14-6-3-4-7-14)20(21-16(25-12)8-5-9-17(21)26)13-10-15(24)22(27)18(11-13)29-2/h10-11,14,20,25,27H,3-9H2,1-2H3 INCHIAUX=VFTYKWFECKNQNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117375 SCANS=14941 51.375031 3439.0 56.954632 2503.0 73.963142 2887.0 83.049797 3039.0 90.092819 2503.0 92.389374 3335.0 118.666557 3570.0 130.066238 6742.0 133.591965 2763.0 134.024979 3103.0 136.040924 3279.0 141.982635 1260088.0 142.065918 5045.0 144.04483 3416.0 146.061157 18941.0 147.111282 3108.0 148.040359 29847.0 149.047668 3448.0 157.006104 200468.0 158.061066 96494.0 160.076706 201022.0 162.05571 28375.0 164.04863 4576.0 174.055695 25428.0 181.315659 2958.0 186.055969 4869.0 191.05864 4662.0 203.058517 44970.0 204.066818 35159.0 223.048584 5184.0 235.048584 41960.0 238.051163 10685.0 264.064911 5907.0 265.074402 17810.0 272.095856 5171.0 272.129211 148080.0 292.063538 4619.0 293.071106 5148.0 300.044586 5248.0 302.056885 3096.0 328.039093 13038.0 329.045349 4869.0 344.069885 12861.0 430.142487 1361175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117376 PEPMASS=454.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C23H26ClNO5/c1-12-19(23(28)30-14-6-3-4-7-14)20(21-16(25-12)8-5-9-17(21)26)13-10-15(24)22(27)18(11-13)29-2/h10-11,14,20,25,27H,3-9H2,1-2H3 INCHIAUX=VFTYKWFECKNQNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117376 SCANS=14942 61.075089 2502.0 75.058121 2753.0 107.640869 3225.0 110.304161 2763.0 111.775253 2760.0 136.203262 2900.0 177.313629 2696.0 184.07373 20242.0 228.063049 44637.0 312.246124 2494.0 330.089996 10463.0 386.075958 197755.0 454.138397 1492569.0 472.14978 11323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117377 PEPMASS=476.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C23H26ClNO5/c1-12-19(23(28)30-14-6-3-4-7-14)20(21-16(25-12)8-5-9-17(21)26)13-10-15(24)22(27)18(11-13)29-2/h10-11,14,20,25,27H,3-9H2,1-2H3 INCHIAUX=VFTYKWFECKNQNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117377 SCANS=14943 72.411339 2709.0 120.649483 2179.0 141.982559 50325.0 157.98291 3297.0 158.062012 3522.0 160.07666 5612.0 185.032852 2685.0 272.13031 10181.0 430.142761 81106.0 449.083008 2878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117378 PEPMASS=307.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=GHBGIGNVHCVPTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117378 SCANS=14944 51.023571 24774.0 52.208069 23007.0 63.023529 165408.0 69.486649 23070.0 72.984352 56845.0 89.038681 2489322.0 90.046257 328126.0 98.999542 948335.0 104.288544 46940.0 120.973152 30719.0 124.652519 105205.0 125.015213 131148528.0 125.379593 58999.0 157.980789 32737.0 166.041168 47222.0 167.011154 29994.0 168.259964 34467.0 182.027115 60468.0 195.033157 142041.0 271.064148 58792.0 307.040863 14396698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117379 PEPMASS=329.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=GHBGIGNVHCVPTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117379 SCANS=14945 68.348518 3454.0 98.984123 45475.0 99.931618 3107.0 108.324951 2780.0 112.436974 2859.0 118.511253 3018.0 125.01535 16371.0 127.01255 21998.0 128.01561 3182.0 204.007507 270194.0 271.065796 2902.0 329.022919 3333358.0 333.635498 3142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117380 PEPMASS=305.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-2-4-9(14)5-3-8/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=GHBGIGNVHCVPTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117380 SCANS=14946 50.13929 2023.0 50.476719 2044.0 56.766251 2073.0 57.975231 5097.0 59.696499 2038.0 60.759331 2214.0 73.046944 2434.0 79.263351 2374.0 80.449409 2199.0 82.416267 2811.0 92.398872 2478.0 95.242302 2174.0 111.403732 2359.0 118.966499 12694.0 123.31852 2091.0 124.13118 2693.0 136.238739 2716.0 146.961304 48633.0 147.031143 2698.0 149.047226 2504.0 154.992767 10872.0 174.956192 49012.0 179.003662 36772.0 180.011307 218999.0 183.698837 2224.0 220.983246 2993.0 304.983887 9479.0 305.026428 62787.0 305.064667 3674.0 305.416565 2312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117381 PEPMASS=465.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(azaperhydroepinylsulfonyl)phenyl phenothiazin-10-yl ketone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C25H24N2O3S2/c28-25(27-21-12-3-5-14-23(21)31-24-15-6-4-13-22(24)27)19-10-9-11-20(18-19)32(29,30)26-16-7-1-2-8-17-26/h3-6,9-15,18H,1-2,7-8,16-17H2 INCHIAUX=ZGDBTVRMXNSQHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117381 SCANS=14947 50.015659 3867.0 51.023491 14671.0 53.03907 43282.0 54.618488 2685.0 55.018219 3107.0 57.0578 4186.0 59.293171 2935.0 65.03894 69260.0 67.054581 14948.0 70.065483 17531.0 77.03875 43141.0 81.033546 11178.0 92.025848 16214.0 92.592758 2731.0 93.033539 50836.0 95.049232 12104.0 96.080841 42583.0 98.096451 88847.0 104.276367 4409.0 105.033447 984086.0 113.005249 3033.0 117.809769 2717.0 118.638283 3314.0 120.020447 84450.0 121.028343 333832.0 127.420753 3079.0 134.061035 4836.0 136.015289 83512.0 136.026718 3088.0 141.000305 4762.0 146.060165 6073.0 155.062347 2825.0 159.010849 3789.0 161.121078 3391.0 162.077774 2721.0 162.127747 39273.0 167.072662 7033.0 168.995117 281523.0 172.111816 3456.0 188.107376 6668.0 189.114349 15262.0 190.122406 221574.0 198.036804 97645.0 199.044556 94176.0 208.207581 6624.0 208.229126 6159.0 218.117386 19696.0 245.797836 3580.0 248.053253 3883.0 266.084076 1216050.0 269.081726 13822.0 273.059631 26490.0 274.068085 12385.0 276.047913 17825.0 284.094116 32576.0 465.130127 101875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117382 PEPMASS=487.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(azaperhydroepinylsulfonyl)phenyl phenothiazin-10-yl ketone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1c2ccccc2Sc2ccccc21 INCHI=InChI=1S/C25H24N2O3S2/c28-25(27-21-12-3-5-14-23(21)31-24-15-6-4-13-22(24)27)19-10-9-11-20(18-19)32(29,30)26-16-7-1-2-8-17-26/h3-6,9-15,18H,1-2,7-8,16-17H2 INCHIAUX=ZGDBTVRMXNSQHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117382 SCANS=14948 50.246738 2211.0 53.96677 2156.0 60.37645 2167.0 73.947273 2617.0 75.304977 2173.0 88.905479 2853.0 92.371208 3351.0 101.448128 3202.0 147.743744 2354.0 172.56987 2418.0 208.889725 6302.0 314.563354 2497.0 487.111328 251112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117383 PEPMASS=444.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-4-8-17(9-5-14)23-27-19(16(3)31-23)12-32-24-28-20-21(25-13-26-22(20)30)29(24)18-10-6-15(2)7-11-18/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=FJMIWWZOCSYGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117383 SCANS=14949 60.847698 3304.0 61.6292 3031.0 65.038841 7284.0 67.791153 3340.0 69.033737 106990.0 71.574043 2761.0 78.075798 3709.0 82.565163 3390.0 83.528488 3424.0 91.0541 41390.0 104.285301 3034.0 115.053688 3863.0 116.049843 3846.0 117.056717 4271.0 117.069633 22611.0 118.064934 4272178.0 119.048737 50322.0 136.075424 18407.0 143.060287 3825.0 159.091507 16577.0 167.001434 27079.0 186.091003 5155529.0 187.032089 6008.0 215.02652 14184.0 227.117264 30125.0 232.053528 16623.0 246.147369 5376.0 259.064148 271626.0 294.111664 3588.0 444.147614 623633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117384 PEPMASS=466.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-4-8-17(9-5-14)23-27-19(16(3)31-23)12-32-24-28-20-21(25-13-26-22(20)30)29(24)18-10-6-15(2)7-11-18/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=FJMIWWZOCSYGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117384 SCANS=14950 57.295269 2881.0 57.931091 3041.0 60.94931 3095.0 67.61412 3084.0 69.033821 40798.0 91.0541 18369.0 111.422157 2910.0 117.069801 15262.0 118.064957 1826822.0 136.075348 5199.0 159.091766 12726.0 185.387985 4594.0 186.091034 1140019.0 227.115829 4026.0 279.030029 151545.0 280.037689 49244.0 281.046082 165531.0 363.714203 3479.0 466.129913 3165640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117385 PEPMASS=442.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-4-8-17(9-5-14)23-27-19(16(3)31-23)12-32-24-28-20-21(25-13-26-22(20)30)29(24)18-10-6-15(2)7-11-18/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=FJMIWWZOCSYGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117385 SCANS=14951 57.975201 248844.0 65.013947 15074.0 65.114998 3334.0 65.998039 6833.0 66.756271 3179.0 74.49543 2529.0 78.083107 2586.0 82.053551 2823.0 86.263092 2777.0 92.025093 6001.0 92.394257 4333.0 96.986832 3124.0 118.675797 3954.0 136.731659 2472.0 155.061523 161114.0 156.056793 61764.0 168.10112 3229.0 187.034485 25139.0 196.052185 4350.0 197.059586 165171.0 198.067154 35203.0 204.591644 3465.0 214.044891 4407.0 223.062561 11920.0 225.0784 107934.0 228.023849 81428.0 255.034927 611865.0 256.042725 1500325.0 257.050537 170136.0 302.904602 3037.0 313.5578 2855.0 379.822937 3245.0 399.129486 3399.0 442.134888 189445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117386 PEPMASS=383.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-fluorophenyl)methyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C22H23FN2O3/c1-27-19-6-7-21-20(13-19)17(12-22(26)28-21)15-25-10-8-24(9-11-25)14-16-2-4-18(23)5-3-16/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=BFKZQWOYQFSDDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117386 SCANS=14952 54.877979 2422.0 56.04998 15867.0 57.01405 3074.0 61.390862 2501.0 66.747841 3039.0 66.751663 3944.0 70.065666 3761.0 71.060837 3920.0 82.065666 3571.0 82.40477 2752.0 82.504692 2937.0 83.029266 55218.0 83.0606 155801.0 84.068367 51805.0 85.076012 27495.0 87.09198 4070.0 92.387802 3317.0 97.07605 69844.0 104.293266 4093.0 109.044777 2079612.0 138.071533 6744.0 150.071381 12854.0 152.086868 124403.0 161.059372 52304.0 162.068481 3700.0 173.33606 2758.0 175.075272 24171.0 177.05571 3361.0 179.093796 3887.0 188.048935 3514.0 189.054825 12132.0 189.197647 3395.0 190.062195 12056.0 190.085983 6073.0 193.114319 5812.0 194.12149 3736.0 204.101776 27934.0 215.55426 4687.0 219.088623 6498.0 220.660645 3558.0 230.081436 5420.0 232.096756 114955.0 273.124146 21802.0 274.130493 34578.0 383.175812 1397339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117387 PEPMASS=405.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-fluorophenyl)methyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C22H23FN2O3/c1-27-19-6-7-21-20(13-19)17(12-22(26)28-21)15-25-10-8-24(9-11-25)14-16-2-4-18(23)5-3-16/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=BFKZQWOYQFSDDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117387 SCANS=14953 60.17997 2285.0 90.774063 2383.0 92.377487 2514.0 120.211128 2363.0 136.21344 2863.0 212.818054 2630.0 340.025635 2613.0 405.157898 59411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117388 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(9S,10S,1R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0<1,10>. 0<2,7>]heptadeca-2,4,6,11-tetraen-13-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3 INCHIAUX=INYYVPJSBIVGPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117388 SCANS=14954 55.018608 11808.0 56.049969 87719.0 57.033939 45660.0 58.065559 3276276.0 59.049541 142208.0 60.081219 47391.0 61.02932 13332.0 64.344254 10223.0 65.039169 16292.0 65.304764 10834.0 68.025948 11474.0 70.065361 14712.0 71.049347 21537.0 83.049103 47259.0 85.028458 10105.0 86.016258 9687.0 91.05426 274377.0 93.070061 102772.0 95.049057 21053.0 96.08062 138649.0 99.043823 20554.0 99.765213 11621.0 101.059753 23434.0 103.053932 15473.0 108.056686 21215.0 111.043747 68198.0 115.054024 28050.0 119.049202 110118.0 122.036186 20092.0 123.080238 602845.0 125.059021 15547.0 131.048843 20556.0 135.104065 26157.0 136.230179 13722.0 137.059601 837884.0 137.071548 28686.0 141.069763 48742.0 143.049286 27697.0 150.091309 197322.0 151.075211 449083.0 152.06131 101708.0 153.069687 963497.0 155.049622 21240.0 155.085342 53603.0 157.064606 44160.0 159.080887 16279.0 160.075089 19990.0 161.05986 87901.0 163.075424 14095.0 164.06987 13294.0 164.10643 19090.0 165.069397 241211.0 165.114639 49382.0 166.077789 27785.0 167.085342 300297.0 168.056732 401509.0 169.064423 74426.0 169.205978 11346.0 170.072098 46084.0 171.079758 26129.0 172.050537 59520.0 173.059341 28293.0 174.066742 52412.0 175.075439 73257.0 177.069153 145325.0 178.087631 166342.0 179.048599 24390.0 179.08461 325808.0 180.056702 160835.0 181.064514 3538400.0 182.072571 114126.0 182.096085 23674.0 183.04361 27114.0 183.080475 185876.0 184.052139 18927.0 185.059143 17051.0 185.095535 89848.0 186.0681 15766.0 187.074844 396627.0 188.082397 26187.0 190.079727 13876.0 191.08548 69724.0 192.056259 54517.0 192.101074 83986.0 193.064529 406014.0 193.109344 209741.0 194.072617 18627.0 195.08017 1260811.0 196.051361 151592.0 196.089401 14706.0 197.059479 67679.0 197.095718 69395.0 198.067566 304374.0 198.089035 21140.0 199.075027 152401.0 201.055267 25372.0 201.090836 24099.0 205.064362 76140.0 206.071762 47401.0 207.043823 2478266.0 207.077606 402176.0 207.570435 12964.0 208.051758 169559.0 208.088272 15031.0 209.059418 1201643.0 209.092209 97842.0 210.067322 87609.0 210.090805 58225.0 211.075027 895249.0 212.083496 114855.0 213.090622 1052820.0 214.063141 25283.0 215.06987 49157.0 215.106781 16384.0 216.07753 20496.0 218.07251 18097.0 219.079697 27821.0 221.058624 56237.0 222.066193 13121.0 223.074905 1935200.0 224.047256 83382.0 224.082382 250371.0 225.053894 69878.0 225.092545 149514.0 226.062531 147284.0 226.083405 18763.0 227.069946 218582.0 227.109863 111635.0 228.100403 21886.0 229.087082 16191.0 229.107742 88507.0 230.093033 90151.0 230.117355 59136.0 231.100876 81441.0 234.068451 24630.0 235.075073 179530.0 236.082153 28316.0 237.052612 13042.0 237.090179 94879.0 237.920151 12819.0 239.069809 2085279.0 239.104858 175907.0 240.076996 96178.0 240.10199 71848.0 241.085449 1008312.0 242.092575 63900.0 242.118073 60521.0 243.099197 16147.0 245.116776 267489.0 249.089767 27697.0 251.070053 25115.0 251.104919 12970.0 252.078018 22727.0 254.091446 43903.0 254.119003 26443.0 255.066025 51800.0 255.099976 357368.0 255.125366 29083.0 256.072693 26880.0 257.082642 23154.0 257.116486 76371.0 258.086609 19312.0 259.094635 17756.0 266.093719 25249.0 267.101196 77053.0 269.081451 42920.0 269.116455 49942.0 270.087097 19919.0 270.147522 135277.0 271.095642 70551.0 273.111267 103673.0 280.133026 48259.0 281.115723 48784.0 284.103729 26549.0 298.142029 45208.0 315.145721 74182.0 330.169281 26379964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117389 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(9S,10S,1R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.0<1,10>. 0<2,7>]heptadeca-2,4,6,11-tetraen-13-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3 INCHIAUX=INYYVPJSBIVGPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117389 SCANS=14955 52.96769 2707.0 61.010941 10408.0 62.018841 3299.0 66.750313 2537.0 79.02137 31092.0 80.24189 2791.0 82.409042 3472.0 92.387154 2817.0 96.496399 2325.0 110.726738 2525.0 113.63028 2331.0 118.666893 3294.0 130.206985 2716.0 168.924698 5782.0 186.935425 24679.0 203.937775 14325.0 204.94603 4516.0 212.895477 4985.0 228.928101 4935.0 230.906494 11225.0 246.938431 13892.0 260.387756 2951.0 273.925293 56466.0 291.936035 15003.0 293.651459 2916.0 323.943848 12288.0 337.126892 4304.0 352.151093 2443669.0 370.16095 35038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117390 PEPMASS=317.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)methylene]-5-chlorobenzo[b]furan-3-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3ccc(Cl)cc3C2=O)cc1OC INCHI=InChI=1S/C17H13ClO4/c1-20-14-5-3-10(7-15(14)21-2)8-16-17(19)12-9-11(18)4-6-13(12)22-16/h3-9H,1-2H3/b16-8- INCHIAUX=QXMOGQBJSZHEDW-PXNMLYILSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117390 SCANS=14956 53.03907 4251.0 54.79705 2952.0 65.038834 3856.0 70.982758 2844.0 74.096718 3169.0 79.054337 28181.0 81.033783 4285.0 81.069893 24133.0 81.951233 2993.0 82.389137 3604.0 91.054176 44327.0 94.041283 29513.0 95.04924 5997.0 98.999496 25598.0 102.046257 25173.0 103.053993 44518.0 105.033821 11320.0 105.069946 4051.0 107.048767 22801.0 109.028236 43688.0 109.064903 37970.0 118.041031 52284.0 119.049004 23038.0 120.056847 14492.0 121.028259 21626.0 121.064789 5646.0 122.036018 35659.0 124.05162 44229.0 125.015137 120793.0 125.025543 4005.0 125.986382 19072.0 126.995003 4642.0 131.048859 16692.0 132.056625 24479.0 133.028412 44791.0 134.036179 4271.0 135.043915 13453.0 137.059525 131455.0 138.99498 14464.0 141.009476 3885.0 145.02829 4906.0 146.035187 4467.0 147.043808 54099.0 148.051666 471945.0 151.03923 6303.0 152.061859 3891.0 152.995468 2796.0 153.009995 16437.0 153.069458 5306.0 153.981888 5157.0 154.989197 548027.0 163.03952 4356.0 163.075043 38836.0 165.010056 51231.0 165.069244 60737.0 166.077576 13378.0 166.989273 14830.0 169.005203 3492.0 171.991776 62349.0 178.078094 7917.0 179.997162 31211.0 180.056107 3239.0 181.004837 311929.0 181.06459 14949.0 182.072708 22968.0 183.080505 24123.0 184.999863 5440.0 192.056458 4589.0 193.063263 23950.0 194.013321 31095.0 194.0728 17506.0 195.080261 7326.0 197.060486 5258.0 199.030975 14205.0 200.038284 4428.0 202.017014 4176.0 203.025452 5815.0 205.064041 4847.0 208.052689 5492.0 209.058426 3528.0 210.066544 13697.0 211.017685 3087.0 211.07486 31023.0 212.039169 31421.0 215.025284 66819.0 217.005157 3637.0 217.041489 25822.0 218.013123 6268.0 220.053024 3663.0 221.059204 80496.0 222.066574 4902.0 224.084137 4518.0 227.025406 44686.0 228.033203 125748.0 229.041168 5791.0 231.020233 103749.0 232.028595 24835.0 239.026138 32941.0 239.068314 24455.0 242.011978 60956.0 243.01976 51396.0 244.028275 26162.0 245.035995 39140.0 246.007812 3991.0 249.055054 24604.0 250.059692 3942.0 254.09407 14236.0 255.020264 905478.0 256.027863 203088.0 257.036011 27746.0 258.043854 15085.0 259.015015 223324.0 260.023926 4825.0 261.067932 15103.0 267.020294 3912.0 267.06424 4607.0 270.007111 117901.0 271.014954 212094.0 271.048218 8150.0 272.023193 5439.0 273.030762 242896.0 274.037506 21297.0 283.015045 455644.0 284.022827 447357.0 285.030731 298984.0 286.001709 28428.0 286.038269 29588.0 287.010101 205232.0 287.042572 7187.0 288.017578 14709.0 301.025513 354151.0 302.033325 181294.0 302.072601 4801.0 317.056763 3348356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117391 PEPMASS=316.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)methylene]-5-chlorobenzo[b]furan-3-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3ccc(Cl)cc3C2=O)cc1OC INCHI=InChI=1S/C17H13ClO4/c1-20-14-5-3-10(7-15(14)21-2)8-16-17(19)12-9-11(18)4-6-13(12)22-16/h3-9H,1-2H3/b16-8- INCHIAUX=QXMOGQBJSZHEDW-PXNMLYILSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117391 SCANS=14957 73.946899 3310.0 87.089828 2620.0 91.054329 16309.0 98.99971 3359.0 119.048912 25424.0 137.348541 2344.0 141.97197 2409.0 145.028427 14159.0 147.043686 14093.0 153.06926 3657.0 154.989227 198093.0 162.067017 11933.0 165.068649 3915.0 166.989059 5886.0 181.06395 17553.0 182.072372 41843.0 192.056519 2853.0 199.030212 12767.0 202.017578 3168.0 209.060272 2670.0 210.067398 21913.0 217.041199 29670.0 227.025543 26228.0 230.012726 10488.0 242.012253 44523.0 243.020081 11828.0 245.03598 47052.0 255.020111 60121.0 258.007599 97957.0 268.999054 5851.0 270.006775 43687.0 271.015503 46638.0 273.030823 190131.0 283.015472 4375.0 285.030823 204265.0 286.002502 34228.0 299.009583 5360.0 300.017853 13134.0 301.025726 124979.0 315.041046 98207.0 316.049011 650222.0 317.055878 11287.0 634.6604 2928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117392 PEPMASS=360.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-16(10-14(13)2)26-9-8-21-20(22)15-11-17(23-3)19(25-5)18(12-15)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22) INCHIAUX=LVLZQWAKRNUKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117392 SCANS=14958 50.307209 2775.0 51.02367 3955.0 53.039082 61761.0 65.03904 28663.0 66.046967 5549.0 67.018387 2769.0 67.054497 17309.0 68.9972 3397.0 69.033836 11187.0 71.049568 3160.0 75.044388 18982.0 78.046661 7067.0 79.054581 179920.0 80.283798 2849.0 81.033791 101552.0 81.065018 4764.0 81.070236 100905.0 82.004959 3305.0 83.049393 11989.0 85.028671 5121.0 91.054153 15161.0 92.025673 4267.0 93.033623 12839.0 94.041634 28111.0 95.049377 26786.0 96.057137 89759.0 99.043823 3504.0 105.033493 5440.0 107.049149 14774.0 108.056747 28738.0 109.028793 21175.0 109.056419 5746.0 109.064888 140841.0 111.044243 4245.0 111.080544 41646.0 113.023338 25487.0 113.059792 34340.0 121.028389 19911.0 122.036377 110836.0 123.0438 5190.0 124.052032 200492.0 125.059868 4020.0 127.038261 4710.0 128.046906 49368.0 131.073105 26844.0 134.036179 16399.0 134.199936 3665.0 137.023346 44123.0 137.059738 4514.0 139.039612 5676.0 139.07547 319104.0 141.018356 52841.0 141.055161 3287.0 143.070099 18092.0 146.096848 52711.0 148.075485 6788.0 149.084976 5757.0 151.038986 43987.0 152.046844 438860.0 153.055496 3704.0 154.062576 4204.0 155.034607 4848.0 156.041763 92012.0 162.031235 3058.0 164.070465 5631.0 165.017868 7148.0 165.054596 12178.0 166.027496 3811.0 166.062149 19816.0 167.070572 3692.0 170.057755 5116.0 174.091614 6998.0 176.069931 6279.0 177.078079 6866.0 179.034225 3386.0 180.042084 4179.0 184.036804 39893.0 185.081146 23248.0 192.065811 135413.0 192.099564 20766.0 194.081223 19022.0 195.065308 3587165.0 204.065369 13681.0 205.073502 15272.0 208.060883 32600.0 208.912155 4424.0 208.931656 5030.0 222.075439 35734.0 238.107376 346817.0 342.169403 6988.0 360.180298 122937.0 360.228149 6326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117393 PEPMASS=382.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-16(10-14(13)2)26-9-8-21-20(22)15-11-17(23-3)19(25-5)18(12-15)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22) INCHIAUX=LVLZQWAKRNUKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117393 SCANS=14959 50.462879 2471.0 129.341278 2558.0 136.206558 2958.0 157.957901 2639.0 162.246155 2434.0 179.968445 2459.0 197.370255 2514.0 215.498459 2346.0 228.637711 2719.0 252.746048 2370.0 349.912231 2816.0 349.96228 2514.0 382.162262 1107963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117394 PEPMASS=394.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-16(10-14(13)2)26-9-8-21-20(22)15-11-17(23-3)19(25-5)18(12-15)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22) INCHIAUX=LVLZQWAKRNUKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117394 SCANS=14960 50.16581 2128.0 52.6548 2025.0 53.58913 2324.0 58.774849 2125.0 66.748978 2751.0 82.178673 2468.0 91.147362 2426.0 101.951843 10265.0 104.296066 2588.0 118.664413 2715.0 136.21814 2679.0 145.941757 10516.0 189.93132 12250.0 229.06105 2541.0 251.775787 2662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117395 PEPMASS=404.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C20H25NO5/c1-13-6-7-16(10-14(13)2)26-9-8-21-20(22)15-11-17(23-3)19(25-5)18(12-15)24-4/h6-7,10-12H,8-9H2,1-5H3,(H,21,22) INCHIAUX=LVLZQWAKRNUKIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117395 SCANS=14961 50.254398 2156.0 52.362202 2319.0 55.664871 2294.0 73.955559 3110.0 85.830429 2439.0 92.379341 3383.0 98.500107 2514.0 121.066116 10536.0 122.84446 2658.0 332.893372 2753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117396 PEPMASS=220.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methyl-3-nitrochromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-6-7(4-5)16-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=WFTRHRRGGQOSLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117396 SCANS=14962 57.012859 2001.0 58.336658 2127.0 60.73793 1970.0 61.73003 2156.0 64.714279 2171.0 64.875298 2106.0 65.783043 1945.0 75.804169 2204.0 87.99128 1886.0 92.389763 3093.0 104.297089 2274.0 114.29467 2651.0 157.98941 2777.0 161.856812 4160.0 167.369247 2263.0 185.410355 1968.0 186.520706 2222.0 219.845718 22144.0 220.025116 134429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117397 PEPMASS=222.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methyl-3-nitrochromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-6-7(4-5)16-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=WFTRHRRGGQOSLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117397 SCANS=14963 50.015511 2489.0 51.023499 15110.0 53.039051 149854.0 55.018341 4942.0 63.023449 13975.0 65.038933 8586.0 66.046967 2703.0 66.745499 2547.0 69.992691 236549.0 77.038887 16773.0 78.034279 3210.0 78.0467 93025.0 79.054604 3603.0 80.062202 2776.0 81.03376 20191.0 83.293961 2233.0 89.038719 345955.0 90.034019 5053.0 90.046669 3094.0 92.379791 3108.0 95.04213 2321.0 95.049179 71006.0 96.044403 15052.0 99.971977 2267.0 101.950508 2575.0 102.046227 5568.0 104.049408 99435.0 105.033386 40116.0 105.044868 15958.0 106.041473 3755.0 107.048866 19226.0 116.04937 32439.0 132.044312 2906.0 134.036163 87891.0 152.046936 9969.0 160.03891 24683.0 192.041412 16336.0 204.0289 446765.0 222.039337 48027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117398 PEPMASS=244.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methyl-3-nitrochromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO5/c1-5-2-3-6-7(4-5)16-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=WFTRHRRGGQOSLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117398 SCANS=14964 50.468121 2158.0 53.23233 1940.0 92.381401 2757.0 94.403107 1885.0 104.287148 3193.0 157.969345 2471.0 244.021179 76414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117399 PEPMASS=380.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]pentanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 INCHI=InChI=1S/C21H21NO3/c1-3-4-9-20(23)22-16-10-11-17(14(2)12-16)18-13-15-7-5-6-8-19(15)25-21(18)24/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,23) INCHIAUX=YVBPTKLZPJFXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117399 SCANS=14965 122.657707 2906.0 146.961548 3883.0 174.95694 3193.0 175.959534 4941.0 222.092789 10615.0 233.606079 2343.0 250.087936 9721.0 301.150177 2339.0 334.145508 54361.0 351.014099 2292.0 372.378845 2454.0 379.983002 2637.0 397.15921 2387.0 788.984802 2609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117400 PEPMASS=334.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]pentanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1 INCHI=InChI=1S/C21H21NO3/c1-3-4-9-20(23)22-16-10-11-17(14(2)12-16)18-13-15-7-5-6-8-19(15)25-21(18)24/h5-8,10-13H,3-4,9H2,1-2H3,(H,22,23) INCHIAUX=YVBPTKLZPJFXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117400 SCANS=14966 59.845001 2720.0 61.98785 46419.0 73.965874 2362.0 92.206322 2603.0 92.394997 2775.0 104.303726 3153.0 124.811562 2795.0 129.975357 28059.0 195.081558 3046.0 212.63472 2887.0 220.075607 17254.0 221.084167 5062.0 222.092148 377898.0 223.076355 2828.0 250.087036 112017.0 250.115143 4655.0 252.615768 2665.0 262.089539 2956.0 306.14975 41235.0 334.144867 801633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117401 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1,2,4-trihydroisoquinolin-3-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CC(O)=NC2 INCHI=InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13) INCHIAUX=FRBTVJSVXIIDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117401 SCANS=14967 52.656151 2948.0 58.976151 2704.0 84.959877 77069.0 91.054382 5239.0 92.379013 2932.0 102.970421 11150.0 103.054413 12461.0 105.069656 3941.0 107.048653 14319.0 117.057587 3955.0 119.049393 4225.0 119.072792 3444.0 120.056801 18729.0 121.064537 20761.0 122.072479 4822.0 123.276047 3119.0 125.984917 4153.0 130.065216 13466.0 132.044434 12957.0 132.055878 5925.0 136.051758 11973.0 136.07637 3145.0 138.067383 110202.0 143.996674 12159.0 145.051758 12259.0 146.059967 50690.0 147.067673 28848.0 148.051865 38666.0 148.075607 18966.0 149.059509 179186.0 150.067307 5614.0 151.075195 183490.0 153.090759 128703.0 159.066895 4056.0 160.076065 11678.0 161.047714 5640.0 162.054474 26937.0 163.07518 910999.0 164.070023 19462.0 165.077637 5164.0 165.091888 3759.0 166.061981 11958.0 174.054672 35686.0 174.984161 12184.0 175.062622 100901.0 176.070343 379815.0 177.078201 357535.0 178.048889 11038.0 178.086014 69110.0 179.069687 12441.0 180.1017 91340.0 181.085297 23219.0 184.968964 18462.0 190.085983 2621185.0 191.070099 406908.0 192.065125 162670.0 193.072601 38276.0 206.081039 236447.0 208.096573 3715964.0 416.687653 3524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117402 PEPMASS=230.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1,2,4-trihydroisoquinolin-3-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CC(O)=NC2 INCHI=InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13) INCHIAUX=FRBTVJSVXIIDIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117402 SCANS=14968 55.799191 1922.0 56.96529 2113.0 73.957077 2243.0 76.198242 1893.0 84.959747 4023.0 85.918404 1973.0 102.408257 2144.0 172.308395 2330.0 185.41217 2319.0 211.969955 4442.0 230.078323 139198.0 248.088776 3716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117403 PEPMASS=411.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbamoyl)cyclohex-3-en ecarboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)C1CC=CCC1C(=O)O INCHI=InChI=1S/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28) INCHIAUX=QEPKJDWRLSGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117403 SCANS=14969 55.018581 16750.0 67.054657 66961.0 69.070213 123633.0 77.039124 18693.0 79.054527 3731404.0 80.049606 19038.0 81.070122 778294.0 91.054314 15535.0 95.049362 18739.0 97.064842 753884.0 103.054207 21768.0 107.048866 116377.0 109.045143 13975.0 115.053932 92901.0 116.0494 14847.0 117.057411 19393.0 119.692093 12107.0 124.03994 21508.0 124.075897 23196.0 125.059471 265639.0 128.061661 180626.0 129.069778 1259713.0 130.06517 30633.0 132.081009 87836.0 133.065369 17142.0 135.060791 64732.0 140.049774 18391.0 141.057678 71130.0 143.073364 56410.0 144.080093 46664.0 145.088547 304820.0 148.05629 15496.0 149.077286 47653.0 152.070602 197581.0 153.054535 406759.0 154.064972 64882.0 155.072449 94066.0 156.080719 1363683.0 157.088547 1127437.0 158.060028 152392.0 158.095917 210187.0 159.060226 31653.0 160.07579 106115.0 161.063477 391558.0 170.081238 59157.0 170.096298 119179.0 171.06636 16632.0 172.074402 18159.0 173.08371 242353.0 174.073303 22600.0 174.091248 158359.0 175.035721 17241.0 176.086945 633356.0 178.086151 85909.0 181.090485 15468.0 182.096069 24144.0 184.086487 79773.0 193.089417 21719.0 193.265427 15497.0 194.096573 85869.0 199.036285 22415.0 201.036438 131386.0 202.047623 31669.0 202.065964 237053.0 205.088257 20287.0 207.049393 61119.0 208.112076 105862.0 213.103073 68979.0 214.047058 361079.0 215.067963 62031.0 216.063766 32336.0 220.077271 16613.0 222.070618 23234.0 225.05246 129303.0 227.055008 4994706.0 236.10733 52790.0 236.141617 55740.0 240.064041 31083.0 241.071075 122121.0 241.101028 44830.0 242.078415 40352460.0 243.060532 31400.0 246.127213 236646.0 259.105133 338213.0 264.13797 287057.0 279.148743 91932.0 307.143646 1326369.0 353.129883 26052.0 393.141449 8862475.0 411.152161 1501269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117404 PEPMASS=409.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbamoyl)cyclohex-3-en ecarboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)C1CC=CCC1C(=O)O INCHI=InChI=1S/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28) INCHIAUX=QEPKJDWRLSGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117404 SCANS=14970 68.995331 6607.0 73.64991 2669.0 74.318893 2588.0 84.990479 163193.0 92.995239 5012.0 96.002563 4507.0 96.009003 85807.0 104.32177 3017.0 106.066467 4428.0 107.050346 5312.0 120.045326 14411.0 122.060371 6860.0 124.076523 56764.0 126.011238 15266.0 127.179817 3025.0 148.040604 3639.0 150.055878 2691445.0 168.066162 4878.0 180.988892 2938.0 182.986938 3355.0 206.214142 2693.0 215.638626 4157.0 216.989105 4104.0 254.985458 24365.0 257.090515 127474.0 282.981079 5177.0 304.98291 120310.0 324.989288 49598.0 363.131073 3909.0 365.147217 20824.0 368.980957 4389.0 391.127625 274129.0 409.138062 832524.0 755.188782 3570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117405 PEPMASS=433.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbamoyl)cyclohex-3-en ecarboxylic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)C1CC=CCC1C(=O)O INCHI=InChI=1S/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28) INCHIAUX=QEPKJDWRLSGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117405 SCANS=14971 54.178452 2542.0 66.746658 2668.0 69.266586 2590.0 104.28994 2726.0 118.657623 3448.0 164.191635 2942.0 174.090683 2777.0 175.036484 70869.0 183.279419 2580.0 202.592712 2873.0 216.063065 4505.0 281.086914 780985.0 322.115387 20116.0 328.14444 2821.0 350.95694 3466.0 409.240265 2814.0 415.072388 2898.0 426.760895 2896.0 433.134064 1583636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117406 PEPMASS=819.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbamoyl)cyclohex-3-en ecarboxylic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)C1CC=CCC1C(=O)O INCHI=InChI=1S/C20H21F3N2O4/c1-11-13(16-10-12(29-20(21,22)23)6-7-17(16)25-11)8-9-24-18(26)14-4-2-3-5-15(14)19(27)28/h2-3,6-7,10,14-15,25H,4-5,8-9H2,1H3,(H,24,26)(H,27,28) INCHIAUX=QEPKJDWRLSGDDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117406 SCANS=14972 61.694691 4877.0 84.990547 274859.0 92.402687 5194.0 96.009048 250889.0 99.382233 4450.0 104.310226 3981.0 106.066437 6778.0 107.050468 8515.0 111.153343 4944.0 120.045311 9512.0 122.060593 15517.0 124.076714 56933.0 148.040741 7383.0 150.056091 4132724.0 168.067139 4917.0 240.066452 5725.0 250.044907 4147.0 257.090729 170597.0 304.983795 4962.0 363.137512 5428.0 365.14801 21169.0 391.127563 197330.0 409.13797 2245728.0 629.787476 5387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117407 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dimethoxyflavanone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3ccccc3O2)cc1OC INCHI=InChI=1S/C17H16O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-9,16H,10H2,1-2H3 INCHIAUX=JFIUXPGYJBPFAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117407 SCANS=14973 50.636101 3352.0 54.042511 3022.0 55.018391 27065.0 59.665859 3320.0 62.030708 3492.0 65.039093 634782.0 68.997704 15992.0 69.034019 5488.0 69.828346 3347.0 71.04953 82326.0 77.038803 10186.0 78.949127 4753.0 79.018333 5214.0 79.054573 66658.0 80.026314 3937.0 81.070229 39855.0 89.585472 3150.0 91.054497 223433.0 92.026413 4794.0 93.033737 207232.0 93.070236 4123.0 94.041687 17254.0 95.049316 123764.0 98.036324 81163.0 99.044418 27066.0 101.515129 4337.0 103.054237 125705.0 104.062683 4078.0 104.266037 3313.0 105.033653 20012.0 105.069931 50921.0 107.049263 959160.0 108.020638 4699.0 109.028488 7889.0 109.064796 47321.0 111.044281 113607.0 111.052887 4700.0 115.054024 6174.0 118.041656 4034.0 118.634972 3958.0 119.049347 243911.0 120.057098 17171.0 120.684227 5261.0 121.02858 10157519.0 121.375053 4780.0 122.036659 21383.0 123.043991 39076.0 124.052353 27643.0 129.033752 19440.0 131.049332 69982.0 132.056793 13102.0 133.028641 18503.0 133.064377 13916.0 135.043945 17521.0 135.080582 28053.0 136.051971 39901.0 137.059891 736727.0 139.03949 40471.0 139.075897 34703.0 141.070404 15329.0 145.064667 7411.0 147.044189 961933.0 148.051804 113131.0 149.060074 24359.0 150.06781 8453.0 151.075378 13958.0 152.061829 6047.0 153.07016 37938.0 155.085327 32329.0 157.064835 8685.0 161.02475 5468.0 163.075378 66013.0 165.054718 67490.0 165.070297 122303.0 167.070831 6108.0 167.0849 4629.0 169.065582 13832.0 171.04454 14789.0 171.080231 8490.0 175.039047 7610.0 176.046951 446805.0 178.077682 8589.0 179.0858 13702.0 181.013702 36531.0 181.064865 34494.0 182.072205 15878.0 183.066177 3686.0 183.080536 150606.0 191.070358 810934.0 193.064987 7563.0 194.073257 7277.0 195.080307 19174.0 197.059189 5638.0 197.095566 5337.0 199.075211 35473.0 205.064972 4776.0 207.081696 7046.0 208.088104 6468.0 209.059586 29433.0 210.067535 16634.0 211.075272 113666.0 215.106873 29073.0 221.060211 20533.0 223.07576 30765.0 224.083359 8345.0 225.091171 23392.0 226.062958 18638.0 227.070053 59807.0 235.074982 17996.0 236.082825 7342.0 237.054016 7050.0 239.070877 8242.0 239.106598 13596.0 240.231186 5854.0 243.101532 365507.0 251.069839 56141.0 252.078003 30026.0 253.0858 6512.0 254.09201 14793.0 255.064377 68451.0 267.101624 16061.0 269.081177 7051.0 270.087982 72028.0 285.07843 54644.0 285.111877 1114965.0 285.20462 34147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117408 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dimethoxyflavanone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3ccccc3O2)cc1OC INCHI=InChI=1S/C17H16O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-9,16H,10H2,1-2H3 INCHIAUX=JFIUXPGYJBPFAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117408 SCANS=14974 50.776649 2396.0 53.03904 3165.0 55.01841 10651.0 57.667339 2553.0 65.03894 162296.0 69.838219 2879.0 73.974197 3351.0 74.096977 2970.0 77.038818 3120.0 78.477676 2457.0 79.054543 6929.0 91.054298 35799.0 92.400673 2677.0 93.033447 80129.0 95.049179 75090.0 98.036034 20111.0 102.046692 3594.0 103.054077 25236.0 105.033318 10685.0 105.069908 24087.0 107.049248 21761.0 111.043922 44569.0 111.585587 2729.0 118.041481 4680.0 119.04908 39105.0 120.056923 16669.0 121.028328 1845419.0 124.051849 22429.0 124.781616 2922.0 129.033569 19345.0 131.048996 5564.0 132.056641 30567.0 133.02803 10783.0 133.064453 16223.0 135.043991 3352.0 135.079697 4424.0 136.051453 4477.0 136.253006 3456.0 137.059525 15625.0 139.039001 18469.0 139.075104 22756.0 146.036255 4338.0 147.043869 395340.0 148.05162 81771.0 148.064011 4863.0 149.059418 5219.0 150.06694 4222.0 151.074966 19791.0 152.078659 4045.0 160.051605 26430.0 161.059555 4829.0 163.075089 218521.0 165.069702 12850.0 165.09079 18716.0 176.046585 29043.0 178.077286 5248.0 179.085449 6797.0 181.064819 11306.0 191.069992 382556.0 193.064606 5916.0 195.080154 20269.0 197.636459 3591.0 199.075195 2807.0 205.064514 6774.0 207.081238 3270.0 208.087875 23341.0 209.059937 17136.0 210.067337 3625.0 211.074539 5170.0 212.380615 3670.0 221.059204 14056.0 223.074875 32411.0 224.082428 22039.0 225.090546 3206.0 226.061356 3858.0 227.070129 30806.0 235.074982 11796.0 236.083374 16640.0 237.054749 5360.0 239.069733 13854.0 239.106262 38240.0 243.101578 4014.0 251.068253 19839.0 252.078217 3992.0 253.085281 6007.0 254.091873 5061.0 255.065811 22579.0 257.116608 3533.0 262.55188 4204.0 267.100708 62486.0 269.080139 3574.0 270.056427 5783.0 270.087891 82126.0 285.111511 1271313.0 289.994202 3137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117409 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4'-Dimethoxyflavanone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3ccccc3O2)cc1OC INCHI=InChI=1S/C17H16O4/c1-19-15-8-7-11(9-17(15)20-2)16-10-13(18)12-5-3-4-6-14(12)21-16/h3-9,16H,10H2,1-2H3 INCHIAUX=JFIUXPGYJBPFAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117409 SCANS=14975 53.039021 4648.0 55.01833 14712.0 56.965511 2608.0 62.17308 2560.0 65.038918 186220.0 65.042801 6291.0 68.449371 2783.0 75.793152 2515.0 77.038963 4125.0 79.054497 11021.0 80.026123 3585.0 82.379761 4078.0 90.754181 2647.0 91.054359 49887.0 93.033432 88332.0 95.042702 5612.0 95.049118 80079.0 98.036057 14827.0 103.054192 25069.0 104.497414 2856.0 105.033432 17495.0 105.069687 21298.0 107.049309 23938.0 111.043839 44067.0 111.287331 2579.0 118.041359 5424.0 119.048866 32168.0 120.0569 13681.0 121.028328 2077301.0 124.051857 19042.0 128.802231 2892.0 129.033295 16780.0 131.048615 5290.0 132.056763 33680.0 133.028336 15575.0 133.064178 21341.0 135.08049 3661.0 137.059921 20156.0 139.039429 21908.0 139.075577 30199.0 146.035828 5283.0 147.043869 459341.0 148.051651 92807.0 149.022461 3409.0 149.059433 5759.0 150.066925 6521.0 151.075058 17931.0 160.052368 22675.0 163.075119 231533.0 165.055374 4174.0 165.070023 12027.0 165.090103 20404.0 168.493317 2937.0 176.046722 39562.0 178.076324 3733.0 179.085464 3544.0 181.06456 17723.0 185.017365 3503.0 191.069992 400776.0 193.064468 10215.0 194.073547 3448.0 195.079849 19235.0 205.064423 15040.0 207.080215 5805.0 208.087708 34154.0 209.059708 20365.0 210.067154 4673.0 211.075989 6363.0 221.059097 17321.0 223.075317 24866.0 224.083054 19707.0 225.0914 5341.0 227.070496 20459.0 235.075012 12475.0 236.083939 22155.0 237.053741 4300.0 239.070038 15978.0 239.106262 46837.0 240.231461 6345.0 241.085388 3390.0 251.069992 24949.0 252.077682 5458.0 253.084244 5927.0 254.092163 11291.0 255.065216 26369.0 257.118256 3709.0 267.101135 63305.0 269.079163 3950.0 270.088226 71143.0 285.111572 1403925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117410 PEPMASS=382.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-diethoxyphenyl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCN=C(O)c2cc3ccccc3oc2=O)cc1OCC INCHI=InChI=1S/C22H23NO5/c1-3-26-19-10-9-15(13-20(19)27-4-2)11-12-23-21(24)17-14-16-7-5-6-8-18(16)28-22(17)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24) INCHIAUX=HZDFZQGZGNKKNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117410 SCANS=14976 51.49736 2903.0 52.799992 3099.0 65.038971 24051.0 67.054733 5404.0 68.578278 3123.0 69.033478 3304.0 77.038933 3800.0 79.05439 15483.0 81.070099 35783.0 89.03846 23462.0 91.054329 1213873.0 93.069717 20254.0 94.041809 2991.0 101.039177 3135.0 107.049026 27783.0 109.06472 140580.0 117.069717 6021.0 118.642532 3667.0 119.04908 860842.0 119.085541 25199.0 121.064957 37875.0 123.043777 5314.0 129.033508 4385.0 129.044235 11027.0 135.043243 3749.0 136.051758 62310.0 136.20787 3858.0 137.059631 3007345.0 145.027954 20150.0 149.059586 16975.0 160.075409 20329.0 164.082932 47935.0 165.090881 1274056.0 172.038208 7523.0 173.0233 18408.0 181.15831 3187.0 185.397949 3399.0 191.033646 420797.0 193.12207 1734394.0 216.067154 5688.0 279.086914 3228.0 307.082001 4056.0 318.112427 5134.0 318.787689 4045.0 336.121368 35032.0 354.131866 48054.0 364.153259 144564.0 382.16394 532774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117411 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-diethoxyphenyl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCN=C(O)c2cc3ccccc3oc2=O)cc1OCC INCHI=InChI=1S/C22H23NO5/c1-3-26-19-10-9-15(13-20(19)27-4-2)11-12-23-21(24)17-14-16-7-5-6-8-18(16)28-22(17)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,23,24) INCHIAUX=HZDFZQGZGNKKNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117411 SCANS=14977 57.636391 2511.0 59.538429 2785.0 61.326321 3027.0 70.012199 2901.0 74.223267 2410.0 82.393784 3787.0 89.766457 3337.0 118.649933 2771.0 180.284576 2638.0 180.972198 2563.0 199.819153 2609.0 206.346985 3055.0 208.95343 11073.0 224.030777 3424.0 360.087677 3277.0 375.106873 3824.0 404.146149 3360509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117412 PEPMASS=234.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(quinuclidin-2-ylmethyl)benzene-1,2-diol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2CC3CCN2CC3)cc1O INCHI=InChI=1S/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2 INCHIAUX=QBJJRDVOLFIZEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117412 SCANS=14978 53.890011 9583.0 55.05489 22684.0 56.050011 2170348.0 58.06562 160601.0 60.53886 11056.0 60.70673 11548.0 62.023739 9559.0 67.054604 51966.0 68.050011 15988.0 69.070267 61793.0 70.065559 177199.0 70.933868 10171.0 79.054466 85054.0 81.070152 117224.0 81.651413 11162.0 82.065353 218572.0 82.401047 12519.0 83.07338 22383.0 83.085701 21052.0 84.081047 723675.0 84.959808 18778.0 91.054611 79169.0 95.085693 136803.0 96.080833 26981.0 98.096512 719672.0 98.730087 10846.0 103.054604 27602.0 107.04966 13924.0 107.085663 21347.0 110.096451 1024152.0 112.112183 314871.0 117.070007 20703.0 118.660278 12444.0 119.049477 63177.0 123.044029 3908401.0 124.112083 375262.0 131.049133 180914.0 137.059784 472699.0 140.55069 10135.0 143.049149 39856.0 143.086121 20714.0 145.064682 104369.0 145.101196 11167.0 147.044083 41588.0 149.059692 563835.0 157.064621 45920.0 159.08046 45992.0 160.333282 13350.0 161.060104 130480.0 162.067032 12388.0 163.075317 378205.0 171.079193 19260.0 173.095612 44512.0 175.075424 220207.0 177.091156 233394.0 185.096573 15069.0 185.395752 15209.0 187.11087 20911.0 189.091492 190595.0 191.107864 21198.0 192.101334 108250.0 199.11235 22314.0 203.107285 39670.0 212.899643 12658.0 216.138947 18557.0 217.123169 45607.0 233.202545 22562.0 233.228653 27945.0 234.148743 43297120.0 235.074432 38572.0 235.102371 23535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117413 PEPMASS=232.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(quinuclidin-2-ylmethyl)benzene-1,2-diol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2CC3CCN2CC3)cc1O INCHI=InChI=1S/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2 INCHIAUX=QBJJRDVOLFIZEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117413 SCANS=14979 66.123657 2233.0 66.753067 3227.0 73.964394 2314.0 99.925613 19498.0 115.920532 13942.0 116.928398 9114.0 118.671219 3320.0 122.037407 25946.0 124.016533 8917.0 130.170654 2390.0 136.229523 2691.0 137.024918 17171.0 143.951447 2675.0 144.923553 4334.0 154.027328 22519.0 181.896988 3126.0 185.423828 2236.0 187.941833 11698.0 232.134415 784363.0 449.128662 2247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117414 PEPMASS=278.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(quinuclidin-2-ylmethyl)benzene-1,2-diol CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2CC3CCN2CC3)cc1O INCHI=InChI=1S/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2 INCHIAUX=QBJJRDVOLFIZEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117414 SCANS=14980 53.91972 1697.0 54.095871 1960.0 66.753639 2071.0 71.899597 2145.0 74.529694 2060.0 76.485352 1988.0 82.411697 1985.0 92.156967 2467.0 92.392159 3124.0 104.302063 2571.0 204.800705 2445.0 232.134201 73397.0 232.159348 3604.0 234.54068 2671.0 323.985016 2850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117415 PEPMASS=586.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-morpholin-4-yl-5 -(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C26H21F6N3O6/c1-39-23-10-15(2-5-22(23)41-19-12-17(26(30,31)32)11-18(14-19)35(37)38)24(36)33-20-13-16(25(27,28)29)3-4-21(20)34-6-8-40-9-7-34/h2-5,10-14H,6-9H2,1H3,(H,33,36) INCHIAUX=DJFRLTIBIXFZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117415 SCANS=14981 50.015549 25628.0 51.023361 15140.0 52.0312 18588.0 53.002682 19439.0 55.018341 89139.0 56.0261 13909.0 56.88731 3754.0 57.013981 3669.0 57.03392 15792.0 63.023319 9509.0 64.031189 44801.0 65.039032 76271.0 66.046806 222231.0 67.054604 5354.0 68.026108 5361.0 68.997566 36997.0 69.033867 53651.0 70.041634 21040.0 71.009666 3737.0 71.013168 77852.0 73.966103 4268.0 75.004349 15399.0 76.030884 46739.0 79.018059 27197.0 80.025879 27467.0 81.033836 38873.0 82.005173 9348.0 82.04187 4046.0 84.020851 46091.0 85.028702 5006.0 90.976463 4443.0 92.025749 64683.0 92.036636 5580.0 93.033401 7628.0 94.034714 8178.0 94.041412 242696.0 95.012527 5387.0 96.020332 5617.0 97.028473 199957.0 98.036232 125627.0 99.007698 406384.0 104.013008 49452.0 107.012703 133373.0 107.049271 4643.0 108.020477 125424.0 109.028427 8333.0 109.999657 20366.0 110.03582 7173.0 111.043961 4670.0 112.015617 7037.0 117.017891 7014.0 121.028358 1625926.0 122.026894 5787.0 122.035942 39860.0 123.007248 6082.0 124.018997 22359.0 125.023232 268024.0 126.014923 22900.0 126.03083 17447.0 127.770538 4046.0 135.007599 16623.0 137.02327 800788.0 138.030914 65152.0 141.017441 9411.0 141.05426 5774.0 141.492783 4011.0 144.025696 6784.0 146.02121 40582.0 149.023285 88805.0 150.031067 96587.0 151.038849 624891.0 151.050049 24079.0 154.025925 4930644.0 156.03035 22309.0 160.013229 6076.0 162.016602 8290.0 164.032135 28684.0 165.018814 30187.0 174.015854 69123.0 182.020554 6914.0 185.439758 4894.0 190.009323 5135.0 192.026276 25832.0 195.05278 17327.0 225.040161 9407.0 268.058472 30536.0 312.048767 5544.0 340.042236 3702564.0 586.140259 842155.0 586.220398 15853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117416 PEPMASS=584.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-morpholin-4-yl-5 -(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C26H21F6N3O6/c1-39-23-10-15(2-5-22(23)41-19-12-17(26(30,31)32)11-18(14-19)35(37)38)24(36)33-20-13-16(25(27,28)29)3-4-21(20)34-6-8-40-9-7-34/h2-5,10-14H,6-9H2,1H3,(H,33,36) INCHIAUX=DJFRLTIBIXFZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117416 SCANS=14982 64.642853 3128.0 66.472908 3260.0 67.018639 3890.0 68.049942 5320.0 82.955994 3136.0 93.594612 3479.0 105.021469 4657.0 108.021606 4227.0 109.028816 4162.0 121.028557 4539.0 123.008377 7575.0 136.248764 3623.0 144.858261 3618.0 148.014038 24472.0 155.04129 4463.0 160.037735 5163.0 161.021469 18205.0 175.02565 5090.0 176.008591 92518.0 177.016251 5447.0 179.04071 3810.0 181.0215 4577.0 182.004898 13941.0 182.042374 4237.0 184.038055 3718.0 185.032913 181687.0 185.051529 5954.0 186.00029 56834.0 186.017242 8033.0 190.011749 191092.0 199.04834 75690.0 200.020004 14433.0 201.028152 19074.0 202.011749 147509.0 206.006607 1412725.0 211.047714 3173.0 213.028671 3931.0 213.06424 15844.0 215.043182 20533.0 215.735031 2961.0 224.297958 3059.0 227.043228 71878.0 230.03067 18892.0 231.43129 3353.0 239.033661 3872.0 241.05864 3506.0 251.031876 18434.0 263.042694 5859.0 264.028137 7046.0 265.044556 4146.0 266.01889 6342.0 280.022522 13062.0 281.041504 4766.0 291.038544 6819.0 292.020996 14708.0 293.028473 26813.0 296.017578 4342.0 347.060974 4371.0 356.038422 28760.0 459.054169 4516.0 515.073486 4240.0 584.126343 1544057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117417 PEPMASS=620.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={3-methoxy-4-[3-nitro-5-(trifluoromethyl)phenoxy]phenyl}-N-[2-morpholin-4-yl-5 -(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1 INCHI=InChI=1S/C26H21F6N3O6/c1-39-23-10-15(2-5-22(23)41-19-12-17(26(30,31)32)11-18(14-19)35(37)38)24(36)33-20-13-16(25(27,28)29)3-4-21(20)34-6-8-40-9-7-34/h2-5,10-14H,6-9H2,1H3,(H,33,36) INCHIAUX=DJFRLTIBIXFZCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117417 SCANS=14983 52.438202 3012.0 68.049957 3021.0 75.249069 3729.0 104.316994 4030.0 106.368797 3284.0 108.022087 3516.0 121.02948 6258.0 145.853577 3779.0 148.014038 16681.0 157.010086 3402.0 159.951721 3793.0 160.037674 5981.0 161.022125 19145.0 175.02446 3653.0 176.008972 58578.0 177.017059 6109.0 182.006683 5042.0 182.042755 4224.0 185.033218 122972.0 186.001251 33628.0 186.017059 4976.0 190.011917 200079.0 190.03125 6583.0 198.040833 4042.0 199.048264 60897.0 200.020264 6778.0 201.028839 11122.0 202.012283 135356.0 203.315506 3413.0 206.006882 1323304.0 208.629074 10887.0 211.048981 11600.0 211.072708 3111.0 213.064072 16437.0 215.043106 17641.0 225.065506 3985.0 227.043701 66445.0 230.030182 13489.0 241.060028 18010.0 251.032669 19389.0 264.026855 6613.0 265.045166 5278.0 280.022949 14496.0 291.037994 7052.0 292.021606 7928.0 293.031281 22519.0 308.052765 4607.0 316.0448 3758.0 324.015625 4100.0 356.038696 7197.0 459.061218 3877.0 494.151733 4205.0 496.073547 6014.0 515.067505 5908.0 534.600342 3701.0 555.050232 4153.0 584.126038 1884392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117418 PEPMASS=373.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=11-alpha-Acetoxyprogesterone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CCC3=CC(=O)CCC3(C)C12 INCHI=InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+/m0/s1 INCHIAUX=IWRPVTXREVYBHT-ZQEATNLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117418 SCANS=14984 53.03915 5845.0 55.018349 19812.0 55.054649 32733.0 57.070381 7576.0 59.049568 3711.0 61.997681 3398.0 65.03904 8738.0 65.87899 3284.0 66.122917 3348.0 67.054619 170353.0 69.033798 18127.0 69.070229 75757.0 71.049507 152925.0 73.937347 4169.0 79.054497 188378.0 81.033569 3826.0 81.070137 259575.0 83.049393 284267.0 83.085808 8394.0 85.064987 491091.0 91.054359 203698.0 91.060959 5734.0 93.07 303875.0 95.049347 33908.0 95.085617 354251.0 97.06485 744366.0 97.101067 6677.0 98.946358 3304.0 99.044189 34673.0 99.080643 6745.0 103.053902 7013.0 105.069893 413208.0 107.049057 79249.0 107.085457 251370.0 107.091797 5269.0 109.064774 296087.0 109.101173 102157.0 111.080292 34162.0 115.05426 14425.0 116.061913 5999.0 117.069733 92592.0 118.632492 4144.0 119.085518 309204.0 121.064774 494926.0 121.101143 132137.0 123.080391 446627.0 123.09095 7320.0 123.11689 15871.0 125.096077 8701.0 127.075401 30887.0 128.062027 35852.0 129.069839 115338.0 130.077805 23138.0 131.085541 341733.0 132.056458 5034.0 133.06456 65595.0 133.101181 305106.0 135.080383 79201.0 135.116745 107670.0 137.0961 82562.0 137.120743 3816.0 141.070038 36914.0 142.077744 63655.0 143.08551 256731.0 144.093414 25782.0 145.064651 24632.0 145.101166 374345.0 146.073135 4602.0 146.108276 3870.0 147.080521 192796.0 147.11676 182658.0 149.096161 99471.0 149.109741 5094.0 149.132309 34044.0 151.111038 14820.0 153.069901 14887.0 154.077454 8651.0 155.085556 147795.0 156.093246 61599.0 157.101166 270949.0 158.070816 4326.0 158.108917 20767.0 159.080688 44771.0 159.116745 305632.0 160.124557 6074.0 161.096085 164576.0 161.132065 63709.0 163.111771 96839.0 163.147842 9021.0 165.070007 16933.0 165.127243 15199.0 166.077423 7167.0 167.085526 32728.0 168.093552 27319.0 169.101181 202726.0 170.108597 22331.0 171.081207 42052.0 171.11673 337303.0 172.124512 5916.0 173.096237 88561.0 173.132507 197524.0 174.104294 4538.0 175.111755 137861.0 175.147812 44160.0 177.127457 119639.0 178.077133 4718.0 179.084747 19690.0 180.093079 16930.0 181.101059 94451.0 182.108734 51951.0 183.116882 157757.0 184.124344 17537.0 185.096664 32279.0 185.132446 114096.0 185.358398 4853.0 186.139618 7535.0 187.111816 78240.0 187.147842 92534.0 189.127121 99554.0 189.162964 7595.0 191.085907 4813.0 191.142853 23217.0 192.093002 17127.0 193.101288 43217.0 194.109329 14533.0 195.116821 134256.0 196.124924 38722.0 197.096863 14298.0 197.132446 204281.0 198.102997 5405.0 198.139465 7526.0 199.112579 49833.0 199.14801 89621.0 201.127869 60520.0 201.163239 30541.0 203.142853 30346.0 205.101608 3786.0 205.158524 14135.0 206.108505 21816.0 207.11647 46249.0 208.124008 18243.0 209.096069 5001.0 209.132431 84627.0 209.634338 8270.0 210.139633 21078.0 211.112946 58685.0 211.14798 189948.0 212.119232 6634.0 212.155472 13793.0 213.127548 101065.0 213.163177 117862.0 214.134506 8627.0 215.143234 43311.0 215.179199 38488.0 217.158417 43968.0 219.114746 8683.0 220.124222 6849.0 221.132401 105116.0 222.140747 26066.0 223.148087 39706.0 224.119049 8708.0 224.155579 6466.0 225.127457 58572.0 225.163727 82119.0 227.142441 44902.0 227.179214 20534.0 228.149841 21506.0 229.158676 146595.0 231.173981 61990.0 233.131683 6120.0 234.140198 4976.0 235.147949 41790.0 236.155441 7663.0 237.136734 4483.0 237.163498 120689.0 238.170319 17214.0 239.142944 166757.0 239.17305 6418.0 240.152405 6743.0 241.159042 5971.0 243.174591 43818.0 247.146484 6394.0 248.155563 5762.0 249.163422 19219.0 251.143738 7227.0 251.179001 60896.0 252.186966 18745.0 253.159332 52646.0 253.19455 320740.0 255.14566 7246.0 255.174133 153828.0 262.170105 7276.0 265.159729 7104.0 267.173798 72411.0 267.2099 31970.0 268.182098 4828.0 269.189819 105534.0 271.205475 295288.0 277.194641 190058.0 280.181488 15259.0 283.170349 6908.0 285.185272 60468.0 285.218414 8939.0 294.897034 4187.0 295.205322 1259310.0 298.192047 7915.0 312.910248 6969.0 313.21579 2001137.0 373.236908 180370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117419 PEPMASS=313.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-oxoheptadecanedioic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C17H30O5/c18-15(12-9-10-14-17(21)22)11-7-5-3-1-2-4-6-8-13-16(19)20/h1-14H2,(H,19,20)(H,21,22) INCHIAUX=PXNSPZIJUVZDBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117419 SCANS=14985 57.034 4096.0 59.353378 2367.0 60.427711 2078.0 61.52179 2534.0 66.744453 2950.0 67.575333 2485.0 71.049927 2691.0 73.955643 2260.0 81.03437 41328.0 82.401512 3280.0 83.050041 203429.0 85.065964 2798.0 92.995613 24319.0 99.081253 3912.0 104.289757 3308.0 136.216904 3187.0 157.979828 2702.0 165.128799 3682.0 167.143997 274951.0 196.980606 2764.0 199.007828 3609.0 211.133881 284114.0 229.144318 113039.0 233.190933 4733.0 242.985413 41172.0 251.173279 5501.0 251.201416 103922.0 255.325775 3456.0 261.490173 2684.0 269.212708 18348.0 277.180389 39712.0 292.982971 67560.0 295.190979 74419.0 312.989807 36697.0 313.202118 859642.0 533.818115 2627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117420 PEPMASS=337.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-oxoheptadecanedioic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C17H30O5/c18-15(12-9-10-14-17(21)22)11-7-5-3-1-2-4-6-8-13-16(19)20/h1-14H2,(H,19,20)(H,21,22) INCHIAUX=PXNSPZIJUVZDBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117420 SCANS=14986 80.948097 2410.0 88.51796 2755.0 104.273209 2739.0 107.213593 2616.0 127.942093 2511.0 142.249908 2862.0 153.353699 2504.0 163.930161 2735.0 190.922668 2939.0 337.198151 2930018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117421 PEPMASS=315.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-oxoheptadecanedioic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C17H30O5/c18-15(12-9-10-14-17(21)22)11-7-5-3-1-2-4-6-8-13-16(19)20/h1-14H2,(H,19,20)(H,21,22) INCHIAUX=PXNSPZIJUVZDBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117421 SCANS=14987 50.440109 2540.0 53.03923 5438.0 55.018311 3318.0 55.054779 49714.0 57.0704 15055.0 65.038986 39379.0 67.054672 1278581.0 69.033928 4525.0 69.07029 119728.0 71.04953 13604.0 73.065063 2674.0 73.301392 2771.0 73.947739 3867.0 73.95211 3319.0 78.015404 2763.0 78.343681 2762.0 79.054558 137685.0 81.070183 932735.0 83.049461 15411.0 83.085823 93522.0 85.065117 20748.0 91.054398 145332.0 93.070038 163743.0 95.049187 14109.0 95.085678 920256.0 97.064941 24956.0 97.101349 56285.0 98.406738 2937.0 99.044083 3414.0 99.080368 6147.0 101.060081 4590.0 105.069893 72089.0 107.085533 119422.0 109.065071 7077.0 109.101212 335481.0 111.044037 7019.0 111.080551 20760.0 111.11702 16325.0 117.070183 17609.0 119.085426 106886.0 121.064888 3593.0 121.101151 99735.0 123.080673 17986.0 123.116753 118896.0 125.096367 6788.0 125.133163 3450.0 127.074898 4572.0 131.085526 55623.0 133.101242 138791.0 135.080292 15898.0 135.11673 101100.0 137.095993 57293.0 137.132736 43307.0 143.0858 4626.0 145.101151 42630.0 147.117035 44240.0 149.09639 14771.0 149.132751 43805.0 151.111771 65338.0 151.148376 11667.0 155.107086 24117.0 157.101013 4575.0 159.116669 35972.0 161.096283 4191.0 161.132767 4191.0 162.421143 3530.0 163.111786 27603.0 165.127441 14113.0 169.100372 4482.0 169.122162 27121.0 171.114777 3085.0 173.132492 20113.0 175.112396 3160.0 177.127563 18177.0 179.142197 3764.0 181.122665 6735.0 183.116211 6803.0 187.148804 5520.0 191.142426 5112.0 191.179825 4940.0 195.137741 29784.0 199.486084 2790.0 205.195175 5840.0 209.153687 6018.0 215.179398 124446.0 217.195297 20113.0 225.163513 19328.0 233.189957 124479.0 235.205704 27163.0 243.173233 21958.0 251.200409 1216822.0 261.184845 116725.0 279.19516 118703.0 297.205597 210719.0 328.266388 3440.0 334.718292 3008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117422 PEPMASS=331.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methoxyphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6O2S/c1-22-9-4-2-8(3-5-9)18-10(21)6-23-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LQSJVLVRCOEWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117422 SCANS=14988 67.029457 7266.0 73.960159 5430.0 91.054848 4377.0 92.024643 7818.0 93.057533 17694.0 94.040024 79769.0 95.048843 4782.0 98.984154 16036.0 99.000801 7732.0 104.04911 32177.0 108.043694 5612.0 108.985291 8856.0 109.050751 51506.0 109.064461 43778.0 118.667686 3846.0 119.035202 22806.0 121.051422 50299.0 121.064369 48630.0 122.059593 19720.0 123.996628 7543.0 124.075027 44221.0 126.012032 24985.0 132.044067 29088.0 133.052185 22324.0 134.060699 4166.0 135.996582 5826.0 136.061737 1034577.0 136.075226 170149.0 137.045181 27804.0 138.011856 24247.0 139.007492 35765.0 146.046082 39779.0 147.067398 67253.0 148.061447 26893.0 149.046906 27541.0 151.007553 16607.0 153.022552 373976.0 154.007462 15780.0 156.023224 8087.0 162.054657 28370.0 163.00679 157683.0 164.056305 29482.0 164.070526 26911.0 166.017792 255855.0 167.025574 92972.0 168.033356 72094.0 169.01767 21774.0 176.055801 4617.0 179.393555 5684.0 179.411057 18057.0 180.033463 12368165.0 180.659134 19527.0 181.017258 92354.0 207.254379 6669.0 208.028336 7015755.0 208.806717 6340.0 282.068512 5698.0 313.085938 135914.0 331.0961 2906022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117423 PEPMASS=329.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methoxyphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6O2S/c1-22-9-4-2-8(3-5-9)18-10(21)6-23-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LQSJVLVRCOEWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117423 SCANS=14989 57.975128 131087.0 65.014229 32978.0 66.00943 3578.0 68.024933 5846.0 68.596184 3071.0 73.972427 3610.0 78.979111 3145.0 79.017326 13720.0 87.305946 3461.0 90.009071 4012.0 90.933289 12923.0 92.025192 7185.0 92.398407 4545.0 96.986504 7198.0 101.844849 3526.0 104.310753 5097.0 107.037323 92204.0 111.997498 16077.0 117.02063 38246.0 119.036163 13981.0 120.031357 7721.0 123.997238 7767.0 132.032562 3832.0 133.039001 28106.0 134.047165 181793.0 135.997375 4459.0 138.000351 85500.0 139.008347 119965.0 144.031723 30969.0 146.024704 5957.0 146.04718 48003.0 147.042511 22184.0 147.054016 3219.0 150.042007 55315.0 151.008224 355134.0 164.00354 235319.0 165.011337 1396112.0 165.869324 4162.0 166.019135 2534258.0 166.161743 3395.0 168.307785 3565.0 172.026382 54903.0 176.003708 14160.0 178.019165 1127660.0 180.034744 175465.0 180.942154 3606.0 206.014069 1345632.0 212.080872 6295.0 212.886276 4116.0 239.069229 31517.0 240.07637 2003690.0 255.099884 1716107.0 329.082489 1981922.0 334.058319 3451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117424 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methoxyphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6O2S/c1-22-9-4-2-8(3-5-9)18-10(21)6-23-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LQSJVLVRCOEWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117424 SCANS=14990 62.06456 2327.0 62.79493 2398.0 66.181053 2522.0 71.537842 2420.0 73.960762 2977.0 82.404472 2386.0 92.388206 2303.0 230.010437 14935.0 231.341629 2284.0 281.04483 2348.0 291.710999 2634.0 322.654297 2620.0 353.078308 755394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117425 PEPMASS=365.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-aminopurin-8-ylthio)-N-(4-methoxyphenyl)acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1 INCHI=InChI=1S/C14H14N6O2S/c1-22-9-4-2-8(3-5-9)18-10(21)6-23-14-19-11-12(15)16-7-17-13(11)20-14/h2-5,7H,6H2,1H3,(H,18,21)(H3,15,16,17,19,20) INCHIAUX=LQSJVLVRCOEWGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117425 SCANS=14991 55.031731 2114.0 63.29813 2420.0 88.737427 2634.0 92.400414 3025.0 93.731216 2320.0 142.332626 2499.0 165.0112 16052.0 166.018799 28520.0 178.019226 14190.0 187.824295 2371.0 206.01326 19388.0 240.075607 26108.0 255.100525 13284.0 329.082214 47520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117426 PEPMASS=328.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chlorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1cccc(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14ClNO3/c19-13-5-3-6-14(11-13)20-9-8-16(21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-7,10-11,20H,8-9H2 INCHIAUX=YTDGIHJQUMBTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117426 SCANS=14992 50.015499 21346.0 51.02346 39984.0 52.54734 18108.0 53.03894 81831.0 53.365669 14973.0 60.539921 15209.0 62.733929 17483.0 66.896027 16932.0 75.023323 28899.0 77.038887 28997.0 81.033333 25979.0 86.999519 111900.0 92.375008 20737.0 95.049271 125445.0 96.044594 19598.0 103.054008 108649.0 104.049316 697167.0 104.280807 19001.0 105.057159 1255940.0 107.049629 18098.0 110.999817 37538.0 112.007248 448811.0 113.0149 385674.0 115.05394 381308.0 129.009979 34000.0 139.005936 25704.0 140.025955 41406192.0 140.459915 18770.0 143.048996 535820.0 145.028778 19529.0 145.064575 24203.0 147.043289 121366.0 155.047699 17541.0 159.043777 63407.0 164.026062 266288.0 171.043747 5288820.0 173.022263 36859.0 173.059387 83913.0 183.044144 63608.0 188.026596 24997.0 189.05426 8665301.0 191.03363 685258.0 201.054199 612389.0 204.021378 19599.0 208.490891 40061.0 216.020538 90538.0 245.082001 24586.0 246.089828 64550.0 273.07666 75507.0 274.085358 617445.0 275.093536 72850.0 310.061981 1253409.0 311.497009 20185.0 324.396637 19012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117427 PEPMASS=310.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chlorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1cccc(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14ClNO3/c19-13-5-3-6-14(11-13)20-9-8-16(21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-7,10-11,20H,8-9H2 INCHIAUX=YTDGIHJQUMBTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117427 SCANS=14993 51.023602 2918.0 51.223129 2795.0 53.03912 4018.0 70.165421 2622.0 73.947403 2830.0 79.054222 16168.0 91.054237 43412.0 92.623413 2533.0 102.046951 3123.0 103.054131 144069.0 107.041298 5320.0 107.049026 119077.0 115.054123 109721.0 117.070419 4485.0 118.650223 3488.0 127.018082 3678.0 128.049866 6352.0 130.065125 16445.0 131.049332 33579.0 131.764343 2875.0 133.029526 3420.0 137.014877 18326.0 138.010162 19836.0 140.02565 38090.0 145.064514 5207.0 147.043884 127844.0 148.919144 2788.0 154.065628 5194.0 155.048767 85135.0 159.043655 111938.0 164.025909 891935.0 166.004837 4010.0 169.051788 13706.0 173.059174 23583.0 182.059402 5724.0 183.043991 38249.0 188.025909 160037.0 188.045319 5750.0 190.004364 5001.0 202.077942 13914.0 203.084671 6502.0 204.020844 113568.0 204.080658 4380.0 206.037506 5389.0 216.020844 247349.0 217.028824 39144.0 217.088745 30957.0 218.095612 34313.0 219.081558 8730.0 219.103699 17346.0 227.073059 4553.0 228.079712 23182.0 229.088409 46477.0 230.097122 25685.0 231.079742 6035.0 232.075958 3378.0 244.075165 149780.0 245.083008 171434.0 246.090866 210417.0 247.073318 5411.0 247.098953 52391.0 254.073135 4443.0 256.07486 6417.0 257.08432 32207.0 258.06601 12214.0 258.092346 38002.0 260.069672 13157.0 261.077515 4920.0 263.905518 3519.0 264.056793 81933.0 267.044006 6388.0 272.069977 57979.0 273.077942 198580.0 274.085663 1171636.0 275.093506 160657.0 280.052673 6257.0 282.030487 17865.0 282.066956 44065.0 286.91864 4177.0 292.052795 18979.0 295.039734 4737.0 308.046112 65967.0 310.062164 1093209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117428 PEPMASS=326.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chlorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1cccc(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14ClNO3/c19-13-5-3-6-14(11-13)20-9-8-16(21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-7,10-11,20H,8-9H2 INCHIAUX=YTDGIHJQUMBTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117428 SCANS=14994 50.468349 2429.0 67.017723 2518.0 100.06031 2651.0 113.500122 2619.0 117.034554 166328.0 119.050209 186025.0 126.011627 577615.0 129.071304 5507.0 131.050674 2546.0 143.050262 11683.0 145.029526 70007.0 145.066116 15431.0 147.286896 2355.0 158.036011 2341.0 161.024292 9581.0 167.915512 2506.0 173.060822 26911.0 180.022324 12202.0 184.015503 3437.0 187.040024 210529.0 209.102356 7479.0 289.27243 2533.0 303.227203 3822.0 326.060638 18251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117429 PEPMASS=362.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chlorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1cccc(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H14ClNO3/c19-13-5-3-6-14(11-13)20-9-8-16(21)15-10-12-4-1-2-7-17(12)23-18(15)22/h1-7,10-11,20H,8-9H2 INCHIAUX=YTDGIHJQUMBTMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117429 SCANS=14995 68.390327 1978.0 76.029221 2136.0 136.205765 2491.0 152.636459 2107.0 157.976349 2541.0 257.4021 2138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117430 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-hydroisobenzofuran-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C19H18O6/c1-22-12-6-4-5-11(9-12)14(20)10-16-13-7-8-15(23-2)18(24-3)17(13)19(21)25-16/h4-9,16H,10H2,1-3H3 INCHIAUX=JGAYPDXKXYCDBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117430 SCANS=14996 50.015751 43804.0 51.023602 65807.0 53.03912 266351.0 55.018379 66413.0 55.05471 86514.0 57.60614 8610.0 59.013142 15192.0 63.023472 45893.0 64.031219 16220.0 65.038963 66143.0 66.736389 8531.0 68.026093 395859.0 68.997566 54391.0 71.012932 10514.0 74.945663 9806.0 75.497543 7897.0 77.038727 71614.0 79.018097 321971.0 79.054588 483362.0 81.033791 117319.0 81.825661 9948.0 83.049263 97924.0 89.037987 10635.0 91.054253 127859.0 92.02581 714162.0 92.366417 10822.0 93.033791 16444.0 95.049217 357821.0 96.020714 77357.0 102.046288 18068.0 103.054321 187746.0 105.033058 14429.0 105.044647 95224.0 105.069893 1170052.0 107.012863 15330.0 107.04908 345895.0 108.021072 14327.0 109.02816 96649.0 111.044159 122973.0 115.054123 264716.0 117.069893 18207.0 118.041229 262462.0 119.049263 19220.0 120.056923 21430.0 121.028557 22412.0 122.035439 12131.0 125.059723 2868496.0 130.041672 13149.0 131.049088 47173.0 132.057129 61463.0 133.028198 20922.0 133.064789 953053.0 135.044083 14633292.0 135.054489 840884.0 137.02327 19920.0 143.049332 16908.0 143.060791 33433.0 146.036179 291636.0 147.044159 60263.0 148.051895 242865.0 148.075317 44761.0 149.023331 52886.0 150.031326 51133.0 160.051804 18091.0 161.059662 412881.0 163.03894 283632.0 163.074982 361817.0 165.018112 13087.0 173.059189 37377.0 176.047256 85516.0 178.025589 70081.0 191.07019 7705906.0 193.049423 1804876.0 207.063873 9791.0 215.436905 9506.0 223.075165 22299.0 224.081924 10146.0 267.065125 13820.0 268.072968 12596.0 283.095673 142189.0 325.106415 229599.0 340.387756 9581.0 343.115326 35616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117431 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-hydroisobenzofuran-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C19H18O6/c1-22-12-6-4-5-11(9-12)14(20)10-16-13-7-8-15(23-2)18(24-3)17(13)19(21)25-16/h4-9,16H,10H2,1-3H3 INCHIAUX=JGAYPDXKXYCDBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117431 SCANS=14997 66.263672 7278.0 68.579857 7251.0 71.591721 7223.0 90.272636 6777.0 105.069893 41002.0 118.842018 7562.0 127.139961 7540.0 133.065353 37692.0 135.044006 8414.0 148.050949 7401.0 163.07547 9699.0 191.070358 47869.0 211.384644 9103.0 217.407547 8218.0 242.498596 7443.0 350.07663 42309.0 365.099121 12483324.0 383.108246 32060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117432 PEPMASS=311.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(C#N)c2)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-6-4-5-11(7-13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=HTYDUJRXOVWOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117432 SCANS=14998 65.002892 4768.0 65.039177 15141.0 67.018433 4237.0 81.034416 38094.0 92.995468 2714.0 93.034348 13110.0 95.013649 11247.0 96.391296 2702.0 102.034172 3575.0 104.310226 3657.0 105.021797 4120.0 107.013588 11472.0 109.029388 65295.0 110.000412 3604.0 117.045807 24791.0 118.965988 12543.0 120.009041 39894.0 120.99276 5289.0 123.008377 2972.0 124.998138 2922.0 125.024406 4437.0 134.024338 5424.0 135.032578 132257.0 136.003372 3748.0 136.241104 3860.0 137.024353 228542.0 141.045532 11911.0 143.025116 34388.0 146.961105 155141.0 146.972443 3527.0 151.039795 3256.0 153.019562 26265.0 155.035385 23406.0 163.999527 6039.0 165.045502 11876.0 174.956131 161180.0 191.062317 3191.0 193.040466 47639.0 197.035782 37057.0 207.056488 6360.0 208.74588 3066.0 209.035095 60141.0 209.052979 3367.0 210.057007 6823.0 211.050964 5047.0 221.035507 13123.0 222.043274 33281.0 226.038437 125130.0 226.063782 4411.0 235.052155 13532.0 237.030533 134105.0 237.058563 4267.0 238.038864 16045.0 242.943192 19786.0 242.985153 3697.0 249.067062 12421.0 250.038239 25882.0 251.045563 16877.0 252.05455 24886.0 253.06192 43707.0 263.046417 114847.0 265.025635 27714.0 265.061951 27279.0 266.033173 266249.0 267.033203 2848.0 267.046143 4271.0 267.077637 66818.0 277.06192 3165.0 279.041473 21397.0 280.048767 75340.0 281.056824 1500916.0 293.053772 3346.0 295.03476 5680.0 295.072113 162294.0 296.080292 213512.0 311.103821 1644281.0 354.656219 3319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117433 PEPMASS=313.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(C#N)c2)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-6-4-5-11(7-13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=HTYDUJRXOVWOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117433 SCANS=14999 50.015598 5393.0 53.039169 7187.0 55.01844 24683.0 55.05471 10016.0 56.260208 4822.0 57.033798 4867.0 65.03894 337422.0 66.046677 41433.0 67.018044 7558.0 67.054703 61200.0 68.026176 24330.0 68.997597 12804.0 69.033829 29570.0 71.013046 5679.0 71.049606 12166.0 74.096977 5144.0 75.023361 11437.0 75.044327 42800.0 77.038963 9697.0 77.516861 5741.0 78.03405 111705.0 78.046677 28446.0 79.018173 21499.0 79.054466 565163.0 81.028122 6781.0 81.033669 321245.0 81.070091 403750.0 83.049339 49905.0 85.028587 22522.0 90.033836 147113.0 91.054337 174133.0 92.025963 19422.0 92.049347 6186.0 93.033539 346605.0 94.034988 8614.0 94.041397 153429.0 95.049156 177895.0 96.020218 16500.0 96.056953 285655.0 97.028587 11142.0 97.064842 22431.0 99.044563 6813.0 102.033783 30932.0 105.033386 33665.0 105.044563 7782.0 106.028793 9723.0 106.0411 10209.0 107.012451 25136.0 107.049156 118555.0 108.056801 113578.0 109.028313 152945.0 109.064743 726251.0 110.036438 24090.0 111.043922 398926.0 111.08049 100839.0 113.023193 69715.0 113.059464 65119.0 117.044609 1629501.0 118.65007 5871.0 120.044449 53512.0 121.028374 56946.0 122.036057 355832.0 123.043831 397374.0 124.051788 858522.0 125.023811 9082.0 125.059578 161326.0 126.067291 86316.0 127.038567 19271.0 128.0466 137561.0 130.03978 101613.0 135.04393 26750.0 135.055069 220003.0 137.022934 102627.0 137.059677 295582.0 138.067429 1906159.0 139.038849 2700418.0 139.075119 1072096.0 141.018097 130517.0 141.054565 6381.0 143.070084 40200.0 145.039505 765604.0 149.022888 21626.0 151.038666 103029.0 152.046616 1168909.0 153.054672 71047.0 154.062241 14357705.0 155.034164 7843.0 155.06958 8292.0 156.041351 246222.0 156.055374 8779.0 158.071259 127026.0 167.03389 22035.0 167.07103 18598.0 169.085678 7321951.0 170.056641 10171.0 180.041061 27566.0 184.036072 85430.0 185.080627 62850.0 195.064926 5962251.0 196.068527 12129.0 199.119949 5946.0 199.952316 22110.0 200.633987 7063.0 208.953094 21294.0 209.935226 7892.0 210.112808 10914.0 210.968094 6386.0 211.952759 11440.0 226.96315 397714.0 227.94754 78068.0 266.955048 5789.0 284.968719 272569.0 313.00174 381721.0 313.117371 4879943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117434 PEPMASS=347.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(C#N)c2)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-6-4-5-11(7-13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=HTYDUJRXOVWOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117434 SCANS=15000 50.14484 2252.0 50.682678 2553.0 73.968262 3152.0 79.01886 2991.0 81.034119 10339.0 82.52478 2438.0 84.621452 2457.0 87.92997 2610.0 95.490196 2518.0 97.349503 2754.0 109.029228 14059.0 117.045341 3517.0 120.00882 12502.0 120.187828 2733.0 135.03244 36308.0 137.024078 53551.0 137.557404 2284.0 143.024811 3121.0 153.018784 3281.0 155.034805 4555.0 173.754181 2851.0 193.041321 9892.0 197.035614 12309.0 209.035431 16733.0 222.044098 3719.0 226.038177 28752.0 237.030762 30407.0 250.038834 4167.0 251.046036 3389.0 252.055115 5476.0 253.061401 5564.0 263.045685 28684.0 265.028168 3325.0 265.062683 11054.0 266.032837 55495.0 267.076324 19252.0 279.043732 2576.0 280.048035 28647.0 281.05658 504718.0 295.071686 65877.0 296.079254 48011.0 311.103546 759579.0 329.002655 2582.0 346.976746 6022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117435 PEPMASS=335.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2cccc(C#N)c2)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-6-4-5-11(7-13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=HTYDUJRXOVWOKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117435 SCANS=15001 64.979378 2098.0 66.729477 2156.0 73.954338 2040.0 78.497238 1982.0 82.401382 2790.0 83.442802 2037.0 83.917923 2041.0 104.286217 2386.0 209.642624 3799.0 209.661865 3554.0 245.845032 2368.0 331.226318 2424.0 335.097046 41199.0 335.137604 3525.0 335.179932 28112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117436 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H INCHIAUX=SZMQXDYEGKRZDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117436 SCANS=15002 52.846779 2790.0 60.334721 2369.0 60.542431 3230.0 62.241741 2721.0 65.0028 11772.0 72.2668 2632.0 73.960487 3367.0 91.01886 812568.0 103.195534 3054.0 117.034782 68689.0 133.029709 15627.0 135.008987 2002987.0 153.019455 89048.0 171.235214 2928.0 209.154709 9965.0 211.039551 3412.0 211.271591 3230.0 216.922501 5224.0 225.055786 45745.0 233.543213 2388.0 235.040482 15827.0 253.050842 2668087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117437 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,3'-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H INCHIAUX=SZMQXDYEGKRZDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117437 SCANS=15003 57.07024 3970.0 57.216068 3102.0 59.353519 3125.0 65.039001 6067.0 66.747398 4103.0 68.997543 33692.0 73.544807 2960.0 81.03376 7820.0 91.054443 64365.0 92.381989 3945.0 95.012993 4808.0 99.18045 3348.0 99.305687 3558.0 101.203911 3241.0 109.028313 8069.0 111.044029 6976.0 119.039963 7107.0 119.049294 171456.0 121.028587 13015.0 137.023499 633034.0 138.089035 118325.0 145.028687 86771.0 153.069916 18971.0 155.034317 105192.0 155.048294 8142.0 165.069656 5737.0 169.066055 9621.0 181.064728 92294.0 187.651062 3706.0 189.06636 3153.0 195.137161 5728.0 199.075867 6901.0 209.059723 20050.0 227.070145 136838.0 237.054657 41214.0 254.012772 14539.0 254.056396 7519.0 255.065216 12213850.0 255.167145 853859.0 256.12674 10375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117438 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,3'-Dihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-4-1-3-9(7-10)14-8-12(18)15-11(17)5-2-6-13(15)19-14/h1-8,16-17H INCHIAUX=SZMQXDYEGKRZDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117438 SCANS=15004 50.743179 2667.0 56.006748 3020.0 58.094231 3243.0 81.209 2756.0 91.018883 103836.0 102.851891 2641.0 104.299538 2420.0 106.74115 2680.0 114.477028 3121.0 116.159477 2865.0 117.034714 5902.0 135.008774 394433.0 135.310181 2785.0 136.22348 2790.0 140.040283 2823.0 153.019638 21293.0 210.057053 10570.0 215.351013 2660.0 225.055008 5999.0 253.050659 967973.0 381.978119 2669.0 498.745239 3652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117439 PEPMASS=417.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxy lic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 INCHI=InChI=1S/C16H12F8N2O2/c17-13(18)15(21,22)16(23,24)14(19,20)11-10-7(5-9(26-11)12(27)28)6-3-1-2-4-8(6)25-10/h1-4,9,11,13,25-26H,5H2,(H,27,28) INCHIAUX=WREMEDARWKIYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117439 SCANS=15005 52.539242 15598.0 74.023972 5373510.0 92.364182 21723.0 104.268593 18554.0 115.054588 28536.0 116.061943 77184.0 117.057228 76376.0 118.065071 85983.0 128.049454 96906.0 130.064987 451517.0 132.081085 13286.0 132.579849 15560.0 139.00824 16507.0 141.385223 17557.0 142.06517 132216.0 143.072845 15918964.0 144.080841 58493.0 146.060165 240389.0 147.067245 24526.0 148.056244 18752.0 153.057648 22067.0 153.461533 15720.0 154.064911 85049.0 165.054413 26490.0 166.058655 36038.0 167.059036 57846.0 169.075653 68009.0 170.083817 25068.0 172.040085 29929.0 172.055649 511865.0 172.070999 30248.0 173.063385 11365925.0 174.070908 25317.0 179.053833 29066.0 188.069687 33130.0 189.967468 16533.0 192.061798 279632.0 193.069366 990296.0 203.054184 197883.0 204.061646 23574.0 222.052673 160666.0 223.059647 275192.0 253.050812 20222.0 304.05426 106921.0 324.061066 5473243.0 342.411774 18785.0 343.058472 17204.0 344.067322 32661670.0 371.078857 22242.0 417.080322 176143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117440 PEPMASS=415.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxy lic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 INCHI=InChI=1S/C16H12F8N2O2/c17-13(18)15(21,22)16(23,24)14(19,20)11-10-7(5-9(26-11)12(27)28)6-3-1-2-4-8(6)25-10/h1-4,9,11,13,25-26H,5H2,(H,27,28) INCHIAUX=WREMEDARWKIYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117440 SCANS=15006 57.503609 2356.0 73.947929 3644.0 76.821457 2639.0 82.394417 4242.0 88.650398 2516.0 98.153587 2881.0 103.433151 2514.0 104.279823 3806.0 116.050491 55732.0 120.962128 3819.0 125.788147 2350.0 135.622269 2787.0 140.051315 3404.0 141.045074 4582.0 142.066132 341933.0 146.962112 2786.0 148.956909 5648.0 153.058533 6524.0 153.639099 2940.0 154.053955 20588.0 167.061462 155113.0 169.077118 1556125.0 180.989868 12404.0 183.056686 10922.0 192.804749 2673.0 201.066254 4460.0 213.067108 80180.0 231.03685 3561.0 240.989899 3082.0 251.042496 11562.0 266.987305 4002.0 271.049255 31909.0 278.915192 12632.0 291.056152 16572.0 311.062103 6223.0 321.577698 2607.0 331.067017 20404.0 335.038361 2823.0 368.147644 2571.0 374.616699 2434.0 375.056641 10790.0 395.06369 16216.0 415.00589 7990.0 415.069336 138160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117441 PEPMASS=831.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(1,1,2,2,3,3,4,4-octafluorobutyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxy lic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(C(F)(F)C(F)(F)C(F)(F)C(F)F)N1 INCHI=InChI=1S/C16H12F8N2O2/c17-13(18)15(21,22)16(23,24)14(19,20)11-10-7(5-9(26-11)12(27)28)6-3-1-2-4-8(6)25-10/h1-4,9,11,13,25-26H,5H2,(H,27,28) INCHIAUX=WREMEDARWKIYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117441 SCANS=15007 63.90086 3090.0 74.990822 2902.0 82.402687 3494.0 86.356361 3433.0 104.28521 4355.0 116.050621 13885.0 142.066132 63569.0 167.061676 34934.0 169.077164 394659.0 171.640198 3501.0 213.06749 23004.0 267.084717 3119.0 271.049469 14313.0 395.063293 4776.0 415.069763 205269.0 415.131989 8596.0 429.953003 4079.0 464.526123 3421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117442 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117442 SCANS=15008 57.032688 2488.0 65.039352 91887.0 67.018639 43095.0 68.995529 2599.0 82.42363 2370.0 91.01886 155538.0 92.995506 24713.0 93.034752 10209.0 97.412453 2250.0 104.316704 3588.0 109.029518 1416079.0 117.034592 72090.0 119.050232 708757.0 135.008789 95138.0 135.020325 3901.0 136.248337 2795.0 145.02919 13875.0 149.024261 5085.0 153.019257 57600.0 185.061386 2766.0 213.05481 5745.0 238.911087 3002.0 244.335632 2526.0 254.986374 73196.0 255.066025 256994.0 259.906982 2721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117443 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117443 SCANS=15009 59.013439 17119.0 65.002907 5600.0 65.039291 357860.0 67.006149 2530.0 67.018593 150749.0 79.061363 2722.0 80.993233 4551.0 81.543694 2858.0 91.01889 513746.0 93.034599 27444.0 102.496094 2916.0 107.326424 2905.0 108.021873 5019.0 108.950851 5307.0 109.029556 4287065.0 109.112053 4005.0 109.32811 3476.0 117.034714 213480.0 118.642479 2991.0 119.050308 2221773.0 121.029343 3932.0 123.645477 3094.0 135.008942 319362.0 144.22789 3172.0 145.029678 46209.0 148.016663 3481.0 149.024109 27277.0 151.984131 2796.0 153.019531 158893.0 158.951355 28485.0 161.024612 14929.0 187.134506 30451.0 213.056076 5670.0 216.922318 6927.0 218.91803 5817.0 237.054504 2961.0 254.906998 15616.0 254.940872 20504.0 255.06662 753183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117444 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117444 SCANS=15010 53.00259 3213.0 53.03904 13517.0 63.02338 2917.0 68.997482 21486.0 81.033783 358200.0 82.410744 2977.0 91.053963 4727.0 92.049377 3905.0 96.020737 43598.0 103.054329 25008.0 104.302971 4494.0 109.028458 23495.0 111.007843 20987.0 120.044609 30735.0 127.039101 31184.0 127.818878 3182.0 137.023361 7442321.0 147.0439 18361.0 169.064682 21263.0 197.06012 13214.0 211.801727 3738.0 215.069595 12389.0 235.594269 3884.0 239.06958 72121.0 257.080444 282915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117445 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117445 SCANS=15011 51.023571 11633.0 53.03912 7039.0 53.098171 2756.0 55.0186 4196.0 56.96545 2952.0 69.033974 13274.0 73.371048 2836.0 77.039299 12411.0 79.018188 119630.0 79.023201 4464.0 79.054649 44060.0 81.034264 4581.0 84.960167 3292.0 91.054871 21927.0 95.04924 12488.0 97.028442 29530.0 102.0466 15034.0 103.054337 2042016.0 105.0336 12098.0 105.164597 2715.0 107.01284 121031.0 107.049217 36097.0 112.01535 21416.0 123.044144 3755.0 125.023453 150486.0 129.070038 3066.0 131.049362 2577481.0 133.028519 29999.0 135.007568 15053.0 136.194824 2979.0 141.070175 21932.0 143.034363 5801.0 151.039108 19525.0 152.06189 6731.0 153.018417 1816828.0 153.069351 25858.0 154.077774 7158.0 155.085709 92500.0 157.961349 3131.0 159.164474 2979.0 161.023239 13115.0 165.070068 164228.0 165.085678 6491.0 168.057602 11715.0 169.065323 19056.0 179.034088 80286.0 181.064087 3739.0 182.073471 4749.0 183.080566 45424.0 187.075897 4025.0 193.064804 149849.0 196.051498 11691.0 197.060333 11265.0 210.0672 3746.0 211.075546 92081.0 213.053818 4149.0 215.070358 15787.0 221.059448 28658.0 224.046417 6096.0 225.053268 4587.0 239.070221 200421.0 242.057312 135993.0 242.084503 5728.0 245.40387 3374.0 257.08078 2761181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117446 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117446 SCANS=15012 51.02356 13843.0 65.003052 58153.0 65.039543 15281.0 66.193871 8106.0 67.018677 202355.0 68.997849 64171.0 69.034378 232041.0 71.013672 10173.0 73.879021 8386.0 73.957047 9230.0 78.293793 7968.0 79.018677 53521.0 79.023613 9047.0 80.026497 45790.0 81.03447 152700.0 83.013741 41744.0 85.029457 9795.0 89.676086 8087.0 92.380051 10166.0 93.034653 72305.0 95.013878 1731695.0 97.029472 150389.0 101.039574 13301.0 107.013931 2395948.0 108.021698 239893.0 109.029533 53625.0 110.001038 72211.0 111.008667 160104.0 115.055283 43635.0 117.035019 85039.0 119.050552 54781.0 121.029648 16690.0 123.00885 3614237.0 124.016586 1107259.0 125.024406 714673.0 127.055573 11064.0 129.070969 44318.0 130.042496 17543.0 131.050156 129906.0 133.029556 34583.0 134.03746 15870.0 136.016556 248029.0 136.215775 10183.0 137.024612 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254.056366 24714.0 255.066345 18211652.0 256.136871 13929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117447 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117447 SCANS=15013 53.039021 12961.0 56.087261 2957.0 68.99752 34915.0 70.583069 2838.0 78.01693 2907.0 81.033768 487787.0 83.012756 5135.0 84.960022 4664.0 91.054062 4802.0 92.355591 3359.0 95.012497 3828.0 96.020691 68147.0 103.054077 28045.0 104.261436 3588.0 109.028778 29780.0 111.007767 30407.0 118.62619 3244.0 124.655693 3340.0 127.03904 35827.0 136.609848 11308.0 137.023376 9934274.0 137.439011 13792.0 147.044296 12479.0 163.039734 3982.0 169.064331 31819.0 182.880051 3249.0 197.059586 15990.0 215.069763 18918.0 239.069992 103093.0 257.080566 396564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117448 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117448 SCANS=15014 55.018269 22839.0 55.93446 2928.0 62.953602 3465.0 65.039001 21845.0 66.727013 3566.0 68.99749 93480.0 69.033791 17360.0 71.012733 4023.0 71.901978 2905.0 84.959663 4727.0 91.054527 4296.0 95.012932 22467.0 103.05397 11766.0 115.054153 28026.0 119.012451 4149.0 121.028259 11870.0 128.062363 15705.0 129.069687 6870.0 131.049133 48376.0 136.173813 2837.0 137.022995 4152.0 141.069839 109163.0 143.085495 6611.0 147.043823 34273.0 152.061905 26051.0 153.069931 83552.0 154.077423 14894.0 155.049225 18756.0 155.085297 121082.0 165.069809 361460.0 166.07785 15300.0 167.08551 3715.0 168.05719 24211.0 169.064667 134573.0 170.072083 14894.0 171.044037 179819.0 171.080078 42226.0 176.062271 20388.0 177.069809 23261.0 181.064529 31207.0 182.072479 18814.0 183.08046 173402.0 193.064499 27503.0 194.072433 27997.0 195.080017 4832.0 197.059616 386100.0 210.068802 23103.0 211.075363 114648.0 221.059235 35338.0 222.067139 5604.0 234.992859 2867.0 238.05835 55362.0 238.115753 5801.0 239.070038 6512939.0 240.030151 6818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117449 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117449 SCANS=15015 56.655739 2753.0 65.03936 4455.0 80.562843 2434.0 91.018738 10193.0 99.208282 2911.0 102.957176 4045.0 109.029533 108987.0 109.038101 3626.0 117.034447 3861.0 119.050247 65852.0 135.008911 11374.0 149.242523 2589.0 153.019394 3745.0 211.391846 3758.0 223.374069 2508.0 255.066132 83270.0 290.350739 2782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117450 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117450 SCANS=15016 55.01828 13399.0 60.54723 2694.0 65.039177 3774.0 65.868446 2305.0 68.997589 40005.0 69.033928 5674.0 95.012688 11199.0 101.019073 2774.0 105.033478 4201.0 115.05439 10195.0 116.971786 3790.0 121.028351 3233.0 128.061905 3909.0 129.070038 5160.0 131.049149 26154.0 139.988068 3375.0 141.069794 46038.0 147.044052 16051.0 152.061768 15135.0 153.069839 37911.0 154.077103 10936.0 155.049805 4176.0 155.085266 58751.0 157.996277 2868.0 165.069748 169941.0 166.078552 9448.0 167.085831 3773.0 168.057266 13967.0 169.064819 65569.0 170.07164 3615.0 171.044098 107149.0 171.079819 21765.0 176.062241 6356.0 177.070129 10197.0 181.064606 16042.0 182.07251 6351.0 183.080231 78075.0 192.911774 3917.0 193.064957 16899.0 194.073196 11210.0 195.08046 4913.0 197.059601 180725.0 210.067245 5940.0 211.075241 68211.0 221.059738 20320.0 225.116577 2997.0 237.054306 5792.0 238.058182 73586.0 239.070023 3284689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117451 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',4'-Trihydroxychalcone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-6-7-12(15(19)9-11)14(18)8-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b8-5+ INCHIAUX=MACMAADVRVVHBD-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117451 SCANS=15017 64.995377 2388.0 66.73893 2648.0 73.949432 2416.0 82.394569 2811.0 92.373093 3484.0 102.956787 2620.0 104.280693 3109.0 109.029411 12010.0 136.204422 2787.0 215.185898 3451.0 255.066833 4540.0 392.638336 2896.0 491.851746 2806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117452 PEPMASS=268.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(dimethylamino)-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCN(C)C)cc(OC)c1OC INCHI=InChI=1S/C14H21NO4/c1-15(2)7-6-11(16)10-8-12(17-3)14(19-5)13(9-10)18-4/h8-9H,6-7H2,1-5H3 INCHIAUX=ZHYLLQLGGCGWTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117452 SCANS=15018 56.049728 9904.0 58.065609 3020977.0 58.786789 2631.0 73.95417 2495.0 82.400993 3335.0 84.839241 2671.0 116.57695 2525.0 156.90654 2580.0 176.598633 2638.0 212.201431 3206.0 268.154144 44427.0 282.534027 2940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117453 PEPMASS=290.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(dimethylamino)-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCN(C)C)cc(OC)c1OC INCHI=InChI=1S/C14H21NO4/c1-15(2)7-6-11(16)10-8-12(17-3)14(19-5)13(9-10)18-4/h8-9H,6-7H2,1-5H3 INCHIAUX=ZHYLLQLGGCGWTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117453 SCANS=15019 57.798351 2154.0 60.116692 2154.0 64.553886 2232.0 73.956818 2028.0 79.065697 2148.0 82.397461 2521.0 87.119362 2193.0 114.211929 2383.0 130.041397 2549.0 147.818451 2061.0 160.82605 2308.0 281.542542 2414.0 290.135529 65914.0 290.169983 4143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117454 PEPMASS=239.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,6-trimethoxy-7-methyl-3-hydroisobenzofuran-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(OC)c1OC)COC2=O INCHI=InChI=1S/C12H14O5/c1-6-8-7(5-17-12(8)13)10(15-3)11(16-4)9(6)14-2/h5H2,1-4H3 INCHIAUX=WYUXCFIIQXQQBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117454 SCANS=15020 53.038799 39664.0 58.719051 8841.0 59.04932 38962.0 65.038689 40458.0 66.046753 56422.0 66.049751 7138.0 66.74115 7812.0 67.018044 18758.0 67.054543 60500.0 69.033493 35812.0 75.044212 10841.0 77.039078 11671.0 78.046432 19039.0 79.054512 301028.0 80.062218 16850.0 81.033287 29924.0 81.070183 68913.0 81.389503 8850.0 82.041397 8464.0 83.012703 11837.0 83.049072 12183.0 91.054283 480245.0 92.061913 40230.0 93.033234 10128.0 93.063843 8301.0 93.069946 235899.0 94.040993 38184.0 94.0774 17524.0 95.04908 83728.0 95.085136 44426.0 102.045959 32136.0 103.054077 110415.0 104.061546 52832.0 105.033447 15725.0 105.069794 286266.0 107.049072 203993.0 107.085129 55492.0 108.056793 57742.0 109.028229 8468.0 109.064751 153705.0 110.072182 33568.0 111.043579 13287.0 111.080116 44273.0 115.053612 13370.0 118.040894 37751.0 119.049026 199629.0 120.056931 124153.0 121.027832 43722.0 121.064636 332038.0 122.035637 37112.0 122.072327 150013.0 123.043907 76673.0 123.080208 167495.0 124.051277 9281.0 124.088348 25238.0 125.059631 134719.0 130.041183 45346.0 131.049301 57190.0 132.056564 53087.0 133.027893 14912.0 133.064697 146319.0 134.072006 42845.0 135.043854 415895.0 135.080231 124251.0 136.051453 51274.0 136.088211 117365.0 136.205917 9535.0 137.022171 9149.0 137.059555 357232.0 137.095627 52357.0 138.067474 85907.0 139.039505 58716.0 139.075027 38634.0 140.046448 15742.0 146.035873 66416.0 147.043808 158240.0 147.079239 8940.0 148.051544 186220.0 149.059525 550903.0 150.031357 9869.0 150.067368 339859.0 151.038528 130931.0 151.075073 129939.0 152.046356 35410.0 152.082962 475751.0 153.054565 123029.0 153.090973 68289.0 154.062256 8943.0 155.069153 9029.0 157.160461 8184.0 157.971848 8845.0 158.03598 40673.0 159.043564 33891.0 160.051559 47322.0 161.023392 13719.0 161.059692 88574.0 162.067108 13807.0 163.038605 247702.0 163.074356 86744.0 164.046478 166616.0 164.082062 8440.0 165.018188 18855.0 165.054398 541835.0 165.090363 110116.0 166.026428 15720.0 166.062561 72642.0 167.033936 116086.0 167.070221 36156.0 167.106339 154903.0 168.04129 13399.0 168.078232 81484.0 175.038528 66776.0 176.046555 1161161.0 177.054352 1111163.0 178.062164 341131.0 179.033676 416542.0 179.069931 717709.0 179.083313 16635.0 180.04129 63403.0 180.07753 90649.0 181.049423 216439.0 181.085892 13762.0 182.05722 60030.0 183.027878 9660.0 183.101059 43858.0 185.388611 7707.0 188.046509 15209.0 189.054245 37640.0 191.033508 327375.0 191.069519 39714.0 192.040665 8687.0 193.049835 304860.0 193.085434 656107.0 194.057159 657142.0 195.028717 436687.0 195.064499 287201.0 195.100739 48510.0 196.072922 16200.0 197.044373 50266.0 197.080399 119923.0 205.049011 53074.0 206.057037 1011416.0 207.029327 10214.0 207.06485 78616.0 209.044312 770733.0 209.078796 183611.0 210.051224 31711.0 211.096024 11555.0 221.080688 40293.0 223.059631 192231.0 224.06749 1837858.0 239.090912 9834859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117455 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CNC(=O)c1ccc(OC)cc1 INCHI=InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=ZFELUNTWQDERLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117455 SCANS=15021 50.015541 5403.0 51.023399 6687.0 53.039028 84455.0 53.216702 3259.0 55.018108 4535.0 55.054508 4417.0 61.99041 2974.0 63.02338 4830.0 63.27858 3261.0 65.038803 6084.0 68.026001 60803.0 68.997337 5409.0 69.972061 2858.0 71.013344 3521.0 76.031128 3240.0 77.03878 15381.0 79.018173 40589.0 79.054466 85429.0 81.033447 25787.0 83.049568 5938.0 83.88887 2854.0 92.025597 127286.0 95.049103 72586.0 96.020119 10999.0 105.044777 21983.0 107.049004 22848.0 111.043823 5613.0 120.021568 4243.0 123.043671 6826.0 125.059578 233894.0 134.638596 3964.0 135.043869 9458721.0 146.15155 2746.0 152.715714 3178.0 192.065979 20936.0 208.931534 3209.0 238.107529 43008.0 243.563736 2972.0 258.869324 3110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117456 PEPMASS=260.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CNC(=O)c1ccc(OC)cc1 INCHI=InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-4-6-10(16-2)7-5-9/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=ZFELUNTWQDERLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117456 SCANS=15022 72.190903 2410.0 112.121033 2823.0 131.852905 2383.0 260.088776 2304479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117457 PEPMASS=186.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Cyano-7-hydroxycoumarin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2ccc(O)cc2oc1=O INCHI=InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H INCHIAUX=IJQYTHQDUDCJEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117457 SCANS=15023 60.993809 2180.0 65.998299 3117.0 92.396896 3416.0 102.034782 5446.0 103.016167 2041.0 114.034821 127133.0 117.928284 4158.0 120.045357 13251.0 130.029953 4827.0 142.029602 59983.0 143.021118 2199.0 148.040833 3043.0 158.024536 175968.0 185.43454 2680.0 186.019516 1126055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117458 PEPMASS=373.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Cyano-7-hydroxycoumarin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2ccc(O)cc2oc1=O INCHI=InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H INCHIAUX=IJQYTHQDUDCJEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117458 SCANS=15024 79.119591 2289.0 92.396767 2964.0 101.467613 2322.0 104.307762 2503.0 118.679161 2328.0 118.96637 2775.0 146.961563 37043.0 158.02536 5233.0 174.955994 17382.0 186.019592 203866.0 241.804245 2458.0 304.914642 23445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117459 PEPMASS=188.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Cyano-7-hydroxycoumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2ccc(O)cc2oc1=O INCHI=InChI=1S/C10H5NO3/c11-5-7-3-6-1-2-8(12)4-9(6)14-10(7)13/h1-4,12H INCHIAUX=IJQYTHQDUDCJEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117459 SCANS=15025 50.342121 2122.0 51.02346 3502.0 51.52652 1914.0 53.038849 10321.0 55.934471 2191.0 58.479359 2159.0 65.038887 3139.0 68.997513 5816.0 73.498016 2322.0 83.034607 2548.0 83.08506 2618.0 86.140793 2131.0 88.021393 4164.0 89.038628 135506.0 90.033943 2847.0 92.389381 2859.0 96.044243 3806.0 97.007843 4472.0 104.049721 42084.0 105.033363 24614.0 116.049263 230186.0 117.033249 5168.0 132.044128 183752.0 132.520966 3463.0 133.027969 8567.0 134.059601 11029.0 144.030258 9901.0 144.044113 261355.0 159.031067 5719.0 160.03656 76008.0 162.054428 45878.0 164.981369 3832.0 165.033417 3718.0 187.026443 5161.0 188.033783 982698.0 193.913055 2379.0 206.04483 12062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117460 PEPMASS=242.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(2-chlorophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccccc1Cl INCHI=InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,13,15) INCHIAUX=QNFWTLCXVVBTGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117460 SCANS=15026 50.01556 26877.0 51.020901 4328.0 51.023411 79713.0 55.01825 6725.0 65.038857 2456.0 72.229286 2752.0 72.937317 5359.0 75.023232 16472.0 79.017937 17155.0 86.999748 183163.0 88.978409 3390.0 93.033524 21263.0 94.041519 12546.0 98.881104 2859.0 110.998863 21098.0 111.043854 18693.0 113.963768 5347.0 114.994659 6817.0 121.039253 3541.0 129.00972 21474.0 138.570938 5150.0 138.994415 6234756.0 139.004501 216676.0 139.420135 5383.0 141.95787 5150.0 152.025681 23004.0 157.005127 62197.0 168.020844 312044.0 173.341202 2726.0 186.030228 5152.0 196.015732 539405.0 207.400635 2862.0 224.046646 35325.0 242.057236 111512.0 258.467926 2672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117461 PEPMASS=264.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(2-chlorophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccccc1Cl INCHI=InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-5-3-4-6-9(8)12/h3-6H,2,7H2,1H3,(H,13,15) INCHIAUX=QNFWTLCXVVBTGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117461 SCANS=15027 60.54319 2891.0 104.293167 3213.0 117.88517 2250.0 136.22113 2999.0 147.972427 2684.0 228.515839 2393.0 264.039276 1736288.0 279.771393 2602.0 282.049103 2554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117462 PEPMASS=353.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylene]-1,3-diazolin-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2NC(c3ccc(C)cc3)=NC2=O)cc(OC)c1OC INCHI=InChI=1S/C20H20N2O4/c1-12-5-7-14(8-6-12)19-21-15(20(23)22-19)9-13-10-16(24-2)18(26-4)17(11-13)25-3/h5-11H,1-4H3,(H,21,22,23)/b15-9- INCHIAUX=GCSZFDCVTCHWGI-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117462 SCANS=15028 55.14917 9332.0 57.02137 11573.0 63.023651 10046.0 65.038963 87389.0 66.046669 13593.0 67.243317 9665.0 78.046669 215332.0 79.054413 62587.0 80.049477 21180.0 81.033783 14677.0 89.038643 15822.0 90.046562 40326.0 91.054253 407549.0 92.062248 76185.0 92.361137 14597.0 93.033524 217694.0 93.056847 16350.0 93.069519 18473.0 94.0411 16665.0 94.065132 36553.0 95.048988 89675.0 96.327217 11969.0 102.046303 389684.0 103.054237 68719.0 103.391357 8607.0 104.049377 147878.0 104.06179 171306.0 105.033493 143078.0 105.057419 75433.0 105.069794 10643.0 106.041344 156652.0 106.064919 54218.0 107.04921 216480.0 108.044037 21231.0 108.056847 12479.0 109.028397 139312.0 109.0644 18307.0 116.049316 77436.0 116.641487 9866.0 117.033524 13818.0 117.057182 181510.0 118.06501 10288245.0 118.629219 9360.0 119.049103 328755.0 119.072746 425447.0 120.04438 21711.0 120.056969 180398.0 121.06488 41865.0 122.036453 21182.0 122.059937 553233.0 123.044098 140956.0 123.080421 15243.0 124.051697 197616.0 129.033234 19203.0 129.05722 150389.0 130.041138 873335.0 130.06424 87423.0 131.049011 267151.0 132.044312 514670.0 132.056839 254078.0 133.028275 168747.0 133.038757 13097.0 133.052231 103912.0 133.06395 18262.0 134.03595 196492.0 134.04628 12962.0 134.048492 12836.0 134.059921 215393.0 135.032654 14736.0 135.043793 140895.0 135.067276 15012.0 135.091492 584474.0 136.03923 38472.0 136.051819 115179.0 136.062149 10873.0 136.075455 82210.0 137.023056 11229.0 137.059586 325746.0 137.069885 11256.0 138.067764 14894.0 144.044235 109786.0 145.027817 94983.0 145.051758 237185.0 145.07254 10305.0 146.023514 55219.0 146.037766 28608.0 146.046478 12188.0 146.059937 709050.0 147.045303 217995.0 147.067673 1283835.0 148.039078 63633.0 148.051987 148720.0 148.075745 50023.0 149.024475 13600.0 149.046951 225663.0 149.059738 56088.0 150.054779 1188467.0 151.038818 276015.0 151.061996 20180.0 151.075546 17846.0 152.046783 175882.0 153.054062 21855.0 157.051712 129325.0 158.036011 449896.0 158.059586 32853.0 159.04393 91410.0 159.091553 131400.0 160.039001 403222.0 160.052124 320694.0 161.023087 52346.0 161.046738 101869.0 161.071167 99764.0 162.032211 79177.0 162.05455 662312.0 162.067581 69922.0 162.755371 11442.0 163.023956 20666.0 163.038895 351093.0 163.062057 129163.0 164.033737 12710.0 164.070511 202715.0 165.018417 17684.0 165.054123 88270.0 166.062225 694627.0 167.070053 37112.0 168.077133 90143.0 171.054932 21789.0 172.039154 86933.0 173.047043 147722.0 173.071091 52114.0 174.018204 20495.0 174.054871 565277.0 174.078751 133234.0 175.037949 35567.0 175.062576 1256838.0 175.086441 59411.0 176.034897 18483.0 176.047806 104229.0 176.070786 126271.0 177.040985 202820.0 177.057693 20569.0 177.078232 386776.0 178.049026 1831779.0 179.08429 13638.0 181.085617 567133.0 185.071274 46423.0 186.030746 73140.0 186.078354 287623.0 187.08638 625555.0 188.03334 134734.0 189.021011 72452.0 189.042053 62699.0 190.050217 112537.0 191.020691 39436.0 191.056976 17011.0 192.065125 328517.0 193.072464 669450.0 195.079803 17888.0 199.086411 330950.0 200.09407 102520.0 201.06601 45428.0 202.050018 129821.0 203.056107 90708.0 205.072083 14756.0 206.044571 1454484.0 208.036392 104970.0 208.096817 61844.0 209.105606 16640.0 210.091446 18970.0 211.088089 19643.0 218.096909 11316.0 220.060501 21329.0 220.111282 75589.0 221.067459 412133.0 221.119766 65560.0 222.092117 23397.0 224.093887 69925.0 224.108322 43332.0 225.101212 78136.0 233.108093 20864.0 234.091812 138150.0 235.085526 21222.0 235.122787 124391.0 236.067902 12611.0 236.109329 25984.0 236.130737 11764.0 237.101471 104858.0 238.109512 47414.0 239.117477 63345.0 247.097427 51512.0 247.123352 33297.0 248.107086 269545.0 249.104126 232214.0 250.085236 101335.0 250.110413 47343.0 251.080231 16831.0 251.117798 36880.0 252.086563 154810.0 253.096176 174282.0 261.101776 354065.0 262.084869 295517.0 262.111053 105501.0 263.049072 16049.0 263.081238 684181.0 263.117462 790735.0 264.098816 78905.0 264.125916 169183.0 265.070038 86932.0 265.098358 51249.0 266.107513 60510.0 267.112457 191075.0 273.069214 9896.0 273.10199 17970.0 274.107086 13543.0 275.08786 18709.0 275.095245 19999.0 275.118103 111140.0 276.101837 255227.0 277.096527 782760.0 278.080048 365836.0 278.109039 33886.0 279.07959 21218.0 279.112305 313027.0 280.096649 590970.0 281.093933 12202.0 281.125854 34401.0 289.096588 843198.0 290.077393 87235.0 290.106689 613211.0 291.076324 196497.0 291.111572 1222842.0 292.088165 237694.0 292.121063 225794.0 293.091827 79495.0 293.128082 45376.0 294.099335 372685.0 295.107056 967477.0 302.104279 53448.0 304.083954 15846.0 305.091187 825814.0 306.074036 653512.0 307.107025 1432001.0 308.078827 310216.0 308.113495 18407.0 309.08609 172220.0 309.122192 916045.0 312.108765 14744.0 319.106934 1388229.0 320.118134 233268.0 321.088135 25284.0 321.122894 129657.0 322.099213 82030.0 322.128296 86839.0 323.101868 2559796.0 324.110046 51336.0 337.117462 1138754.0 338.125397 566281.0 351.4328 14525.0 353.148865 27090782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117463 PEPMASS=351.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylene]-1,3-diazolin-5-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2NC(c3ccc(C)cc3)=NC2=O)cc(OC)c1OC INCHI=InChI=1S/C20H20N2O4/c1-12-5-7-14(8-6-12)19-21-15(20(23)22-19)9-13-10-16(24-2)18(26-4)17(11-13)25-3/h5-11H,1-4H3,(H,21,22,23)/b15-9- INCHIAUX=GCSZFDCVTCHWGI-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117463 SCANS=15029 53.541321 2392.0 70.960602 2200.0 73.955132 2759.0 82.399803 2807.0 84.143257 2899.0 88.824837 2223.0 95.700333 2283.0 95.709068 2411.0 106.162453 2951.0 130.992798 9418.0 146.024521 13099.0 148.041214 3025.0 154.991913 3262.0 161.013107 2774.0 172.003662 6101.0 176.035385 23475.0 194.085205 3697.0 194.988098 3294.0 204.03038 10444.0 209.07193 4820.0 216.99028 8746.0 222.079895 4067.0 231.712555 2546.0 233.069763 3150.0 234.08107 3242.0 242.984695 3045.0 244.983841 5060.0 249.067993 10333.0 250.076431 5504.0 261.067261 3031.0 262.074249 63412.0 263.057892 19363.0 266.07132 2678.0 266.608582 2819.0 266.985962 5696.0 277.062103 36021.0 277.093658 4338.0 278.069611 413134.0 282.06366 4360.0 282.289093 2743.0 282.97995 3083.0 290.069672 94794.0 290.98645 3076.0 291.078339 32595.0 293.093994 38810.0 305.056854 5200.0 306.064911 71250.0 307.110229 10768.0 310.981598 2750.0 321.088013 880906.0 330.983185 14090.0 336.111572 258340.0 350.989746 32297.0 351.134979 711771.0 464.006927 3108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117464 PEPMASS=206.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1Cc2ccccc2CC1C(=O)O INCHI=InChI=1S/C12H15NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15) INCHIAUX=TXYDLJGQBRAFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117464 SCANS=15030 56.049961 111758.0 56.052921 5412.0 59.99062 4240.0 61.060211 2931.0 74.023911 22563.0 79.054558 2690.0 82.390053 3457.0 84.044777 4607.0 84.719719 3002.0 84.959877 5939.0 88.021759 20035.0 90.948097 3180.0 91.05407 3152.0 102.054947 931019.0 103.054466 13439.0 104.276123 4102.0 105.069878 138212.0 107.0495 4124.0 115.054489 5157.0 116.052856 26243.0 116.060959 3271.0 117.069771 61894.0 118.638237 2999.0 119.086014 4749.0 119.342041 2429.0 121.064789 12328.0 124.197632 2798.0 128.062012 14450.0 130.05397 3341.0 130.065125 102749.0 131.049286 2969.0 131.072845 37649.0 131.083832 4686.0 132.080795 71797.0 133.088745 4416.0 134.096268 20210.0 143.085236 38938.0 145.065186 12072.0 145.08876 14348.0 148.112366 5903.0 151.976486 2927.0 157.950806 3563.0 158.06636 4856.0 158.084518 14823.0 158.096436 1132968.0 160.112015 3915702.0 168.527573 3568.0 178.122925 6392.0 187.976898 3077.0 206.117432 2405062.0 212.56105 4234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117465 PEPMASS=228.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1Cc2ccccc2CC1C(=O)O INCHI=InChI=1S/C12H15NO2/c1-2-13-8-10-6-4-3-5-9(10)7-11(13)12(14)15/h3-6,11H,2,7-8H2,1H3,(H,14,15) INCHIAUX=TXYDLJGQBRAFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117465 SCANS=15031 53.116039 2228.0 55.93465 4841.0 60.044628 4479.0 73.945213 2584.0 82.387154 2137.0 90.948059 2524.0 98.492912 1938.0 105.934624 3886.0 118.635483 1965.0 128.950516 4947.0 133.645355 2048.0 160.111679 3793.0 163.939606 7580.0 186.956055 4156.0 228.099152 216937.0 228.23175 33922.0 469.44339 2222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117466 PEPMASS=332.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SANGUINARINE CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3 INCHI=InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 INCHIAUX=INVGWHRKADIJHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117466 SCANS=15032 66.744492 5261.0 70.829758 5043.0 71.33136 4708.0 73.956818 6271.0 74.584198 4641.0 144.671906 4640.0 165.070465 8762.0 177.069183 10409.0 189.069748 108180.0 190.063965 8092.0 191.07016 8209.0 191.086685 24613.0 192.080475 60554.0 194.096756 9155.0 201.059509 7355.0 203.072357 41641.0 204.0811 49887.0 205.064728 65121.0 205.088867 59739.0 207.08345 5813.0 214.065887 24320.0 215.072449 111842.0 216.080627 538578.0 217.063644 19586.0 217.088028 151731.0 218.096313 979301.0 219.080383 27410.0 219.10495 19790.0 220.075211 86227.0 220.112274 32973.0 221.059418 8343.0 222.091599 112304.0 227.073013 21696.0 228.080521 98576.0 229.090057 14341.0 230.059952 20569.0 230.09639 21379.0 231.066925 61550.0 231.104355 9473.0 232.07518 70443.0 233.059357 37398.0 233.082886 210010.0 234.09082 49116.0 235.062607 26252.0 235.076462 5047.0 243.067429 11196.0 244.075531 1145212.0 245.083038 122873.0 246.091095 2288747.0 247.074539 28108.0 247.099274 367268.0 248.071747 63514.0 248.106598 524043.0 249.080261 8501.0 250.0858 292971.0 256.075012 51205.0 257.083313 36471.0 258.054199 36088.0 258.091003 72710.0 259.063019 71905.0 259.099762 9703.0 260.070892 163962.0 261.078308 398352.0 262.086365 71504.0 263.056427 67648.0 264.06546 6511.0 272.070251 235218.0 273.078857 104721.0 274.085968 5294484.0 275.059021 55725.0 275.093475 587971.0 276.101349 1003717.0 277.071136 5614.0 278.080688 304508.0 285.077545 8736.0 286.050201 29749.0 286.085938 83107.0 287.056915 240792.0 287.092529 12832.0 288.064758 214493.0 289.072845 712244.0 290.081085 192457.0 292.093445 8768.0 300.064545 27992.0 301.07193 32775.0 302.080811 1982284.0 303.088837 296772.0 304.096436 4335302.0 306.075409 540229.0 314.081268 85767.0 315.051361 37432.0 315.090729 9040.0 316.059998 361984.0 317.06781 4520994.0 318.073853 74537.0 330.075684 1172810.0 331.082733 38558.0 332.091309 21339900.0 348.087891 36994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117467 PEPMASS=231.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,3,4-tetrahydrobeta-carboline-3-carboxylate, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)CN1 INCHI=InChI=1S/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,11,14-15H,6-7H2,1H3 INCHIAUX=QZGCHMZBGHVZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117467 SCANS=15033 60.044861 30840.0 61.40004 3061.0 67.393188 2558.0 75.324944 2794.0 83.896156 2859.0 88.039413 623921.0 100.039322 14663.0 103.054024 26277.0 115.054092 14281.0 117.060173 4140.0 117.069603 45798.0 118.065247 3791.0 124.455711 2950.0 127.32972 2665.0 128.049332 15039.0 130.065002 36908.0 137.815216 2867.0 143.072937 72634.0 144.080643 5922754.0 144.530151 2888.0 145.064514 4030.0 145.075912 3480.0 146.059311 10453.0 154.065002 38360.0 155.060165 12085.0 160.0755 6251.0 170.060669 3643.0 171.09166 110998.0 172.098145 4934.0 199.085968 3181.0 202.08606 14133.0 214.086853 5842.0 223.733322 3121.0 231.112427 320284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117468 PEPMASS=253.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,3,4-tetrahydrobeta-carboline-3-carboxylate, chloride CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)CN1 INCHI=InChI=1S/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,11,14-15H,6-7H2,1H3 INCHIAUX=QZGCHMZBGHVZFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117468 SCANS=15034 50.472389 1935.0 72.038544 1985.0 98.984169 12149.0 138.442505 2522.0 161.384415 1964.0 192.780762 2593.0 253.093964 39632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117469 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117469 SCANS=15035 60.591351 2240.0 62.470482 2010.0 65.002831 3131.0 77.471481 2385.0 81.773857 2576.0 93.034523 52358.0 107.013718 3485.0 117.034637 35064.0 119.040894 2612.0 121.02951 256525.0 136.221039 2835.0 139.040237 24743.0 149.024414 33268.0 151.004059 12152.0 169.066864 4622.0 172.885895 13448.0 185.0616 3500.0 197.059982 4834.0 200.881088 11762.0 211.039642 4382.0 213.055725 51498.0 224.04686 3896.0 225.055191 12204.0 230.925018 2979.0 241.050598 13754.0 253.040787 13424.0 254.045288 3337.0 269.045654 276615.0 269.071655 12745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117470 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117470 SCANS=15036 50.346889 2070.0 53.370338 2103.0 63.023579 9274.0 65.002777 14860.0 68.743393 2413.0 82.406967 2652.0 83.013527 10568.0 93.034447 14537.0 103.417419 2233.0 105.034721 3051.0 107.013802 26309.0 117.034607 107734.0 117.139313 2325.0 118.65686 2698.0 121.029572 79389.0 136.211716 3216.0 139.039978 9049.0 149.024536 45113.0 151.003754 46481.0 157.975327 2256.0 159.04509 10504.0 161.579895 2268.0 169.065796 3151.0 172.886139 24232.0 180.057465 3308.0 181.065536 4887.0 183.045197 3028.0 197.059952 3135.0 200.881317 16377.0 201.055588 4822.0 213.055786 12621.0 225.056122 13848.0 227.035461 4335.0 230.923706 4127.0 239.734543 2216.0 241.051315 2732.0 266.976166 2753.0 269.045868 307208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117471 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117471 SCANS=15037 50.41655 4911.0 53.684711 5620.0 55.01857 6114.0 55.641602 4860.0 65.039093 23871.0 66.737213 7634.0 67.018333 417607.0 68.997543 245455.0 69.00164 11076.0 81.033783 9632.0 82.389603 6233.0 83.013237 7973.0 85.029022 7310.0 89.517677 5095.0 91.054443 305370.0 92.366096 6757.0 92.372421 5802.0 97.028297 10252.0 108.488091 7878.0 109.028168 10580.0 111.007553 39105.0 115.054047 8595.0 118.644974 5808.0 119.049294 1474221.0 121.028542 425482.0 125.0233 30494.0 127.039139 13371.0 129.018265 115061.0 131.038025 6795.0 131.049316 27159.0 141.070007 50834.0 143.034378 8297.0 145.028519 392522.0 145.064423 25508.0 149.022659 7120.0 153.018372 3008733.0 155.049637 17225.0 157.064713 21903.0 161.060226 10741.0 163.039032 295723.0 168.058441 5811.0 169.065552 55941.0 171.028976 480605.0 173.059509 33271.0 175.076157 6059.0 183.044998 6273.0 185.059326 10694.0 187.038834 109851.0 187.076248 6602.0 197.05928 76739.0 201.054276 26816.0 202.062363 24748.0 202.455414 6002.0 203.070877 90422.0 210.162155 7979.0 211.0383 22068.0 215.070221 30222.0 225.054581 188745.0 229.049591 162087.0 243.065399 245293.0 247.058868 83078.0 253.049545 70405.0 254.057388 12046.0 269.881012 9241.0 269.912842 11132.0 270.052399 27574.0 271.060028 22269220.0 272.215942 13414.0 272.246216 6973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117472 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117472 SCANS=15038 61.845982 2713.0 67.01815 69326.0 68.997414 43703.0 72.937378 3238.0 73.852837 2611.0 81.033669 4264.0 84.959877 6217.0 85.295143 2933.0 91.054283 56734.0 91.132812 2471.0 92.374542 4154.0 104.282333 3628.0 109.028839 2770.0 119.049004 266280.0 121.028252 85611.0 125.02359 3340.0 129.018066 18345.0 136.20517 3120.0 137.023026 3584.0 141.070053 6723.0 145.02829 64415.0 153.018051 524948.0 155.047226 2882.0 163.038773 57708.0 169.064743 14176.0 171.028519 68093.0 173.059204 4471.0 187.038864 13058.0 190.945038 2981.0 197.058807 18682.0 203.070511 6082.0 215.070526 3775.0 225.05394 31511.0 229.048599 23437.0 243.064819 47728.0 247.059372 13140.0 253.048706 5365.0 269.904907 3523.0 271.05957 3649135.0 272.219818 5601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117473 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117473 SCANS=15039 54.19437 2797.0 56.277191 2823.0 63.023609 57050.0 65.002861 128646.0 80.636223 2678.0 81.033913 4169.0 83.013443 76157.0 92.41037 2809.0 93.034241 12075.0 93.360909 2607.0 105.034378 40793.0 107.013634 262837.0 117.03437 909140.0 121.029228 48563.0 123.045013 3882.0 123.5886 3124.0 133.029617 3712.0 141.034134 3261.0 148.016571 4089.0 149.013123 6336.0 149.023987 550698.0 151.003281 655909.0 157.065704 16469.0 159.044724 103821.0 161.0242 6431.0 169.014038 17524.0 169.065689 17945.0 172.885468 11286.0 180.057922 21255.0 181.06546 102430.0 182.036652 5567.0 183.044601 90198.0 185.024017 26646.0 195.044952 3308.0 196.052704 18122.0 197.060883 42892.0 199.039886 12522.0 200.881531 10160.0 201.055374 127010.0 209.025543 4593.0 210.175446 12000.0 213.055557 15677.0 224.047745 31850.0 225.055359 257817.0 227.034485 117444.0 227.059052 6325.0 241.050232 17324.0 251.033615 5886.0 269.045288 4308986.0 271.270325 2710.0 373.006897 3583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117474 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117474 SCANS=15040 53.002739 10768.0 56.219601 10511.0 63.86161 11151.0 65.038986 42848.0 66.740646 10660.0 67.018257 894382.0 68.997498 505966.0 69.033836 18342.0 79.209641 10321.0 81.034012 26202.0 83.013077 11728.0 88.964897 9779.0 90.176567 8972.0 91.01799 10656.0 91.054359 638594.0 95.049522 20987.0 97.028236 50280.0 104.284142 13776.0 109.028542 25437.0 109.318283 11670.0 111.007927 79095.0 112.026367 10533.0 119.049187 3056672.0 121.028389 843583.0 125.023193 54233.0 127.038757 37325.0 129.018066 248785.0 131.049484 38886.0 141.070236 108479.0 143.034332 16912.0 145.028397 799800.0 145.064423 23471.0 149.023224 18516.0 153.018219 6555352.0 155.048508 17626.0 157.064178 44445.0 161.060638 14973.0 163.03891 657395.0 169.065231 123561.0 171.028763 763597.0 173.059219 24856.0 185.060211 46823.0 187.038452 226749.0 187.076675 13730.0 197.058563 142742.0 201.054352 63631.0 202.061951 52627.0 203.070618 141103.0 211.038391 52581.0 212.198318 16838.0 215.069809 58596.0 225.054184 356560.0 229.049118 335231.0 243.06488 481496.0 245.391464 17054.0 247.059479 177273.0 253.049011 115773.0 254.057251 23913.0 269.899445 24804.0 270.051056 20910.0 271.059845 47619048.0 272.225494 43497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117475 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117475 SCANS=15041 73.956573 2871.0 82.401787 3317.0 83.838753 2501.0 92.381439 3130.0 104.290039 3868.0 109.649193 2602.0 117.034859 9639.0 136.214661 3112.0 149.025085 3732.0 151.003983 3271.0 269.045929 41767.0 444.71286 2617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117476 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117476 SCANS=15042 117.035004 3350.0 149.024994 3644.0 157.816025 2503.0 203.142426 2533.0 269.045593 39885.0 327.067932 3515.0 413.801117 2959.0 544.073669 2978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117477 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=520-36-5 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117477 SCANS=15043 82.424301 2839.0 85.95195 2666.0 89.902657 2477.0 92.407944 3054.0 117.034309 4705.0 118.689987 2716.0 136.254929 3092.0 149.39975 2498.0 210.913742 3541.0 239.233765 2904.0 269.045868 32128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117478 PEPMASS=291.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11FN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=VGEQWSRFSNNMJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117478 SCANS=15044 57.014111 5472.0 59.02964 3416.0 68.318123 3681.0 69.013817 3031.0 82.39608 2931.0 83.029343 98015.0 84.959824 4207.0 89.038513 6781.0 106.662422 2759.0 109.044746 4634185.0 117.9552 2800.0 118.647888 3333.0 121.982628 2747.0 141.316483 3108.0 150.071213 16875.0 154.903214 2592.0 161.121063 2688.0 182.025589 14632.0 265.697998 3023.0 291.070496 882299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117479 PEPMASS=313.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11FN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=VGEQWSRFSNNMJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117479 SCANS=15045 76.367104 2510.0 82.401138 4546.0 84.95961 5267.0 91.054321 38114.0 136.215164 3439.0 142.897476 2704.0 149.023163 13280.0 184.769241 2325.0 204.007355 219802.0 246.153458 2882.0 248.900208 2910.0 266.909027 4202.0 313.052246 2250783.0 326.92337 3077.0 331.370575 2380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117480 PEPMASS=289.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11FN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=VGEQWSRFSNNMJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117480 SCANS=15046 50.386829 2300.0 57.975201 16164.0 62.433659 1988.0 76.690224 2184.0 88.711639 2039.0 92.392097 2587.0 110.759148 2179.0 117.314407 2345.0 118.671501 2885.0 146.569656 2280.0 147.031723 9292.0 149.046722 2955.0 157.991058 2192.0 158.978439 2351.0 169.040939 2409.0 179.003464 73544.0 180.011185 345357.0 183.015732 2311.0 185.420197 2333.0 196.051132 3394.0 204.990738 3729.0 224.995102 2414.0 254.027176 13397.0 255.712219 2201.0 264.069794 2342.0 266.337524 2517.0 269.049622 17290.0 289.056641 115428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117481 PEPMASS=487.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroiso quinolyl)]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1OC INCHI=InChI=1S/C24H26N2O5S2/c1-30-21-10-9-17(14-22(21)31-2)11-12-25-24(27)20-15-18-6-3-4-7-19(18)16-26(20)33(28,29)23-8-5-13-32-23/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,25,27) INCHIAUX=CXKNNOAYEXCNTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117481 SCANS=15047 55.018398 38594.0 55.69278 3321.0 57.987659 16037.0 58.995491 6381.0 70.995407 56921.0 77.038986 3812.0 79.054558 52293.0 82.995262 21147.0 85.010712 18007.0 90.967178 58999.0 91.054459 25050.0 92.387741 5223.0 96.551338 4317.0 97.010841 55299.0 98.98999 1228059.0 100.821037 4200.0 102.966927 16363.0 103.054298 116357.0 104.062233 4590.0 105.069962 123647.0 107.049004 23142.0 111.001213 5807.0 115.054588 38379.0 115.062271 4462.0 117.057259 19886.0 117.070251 3911.0 118.041283 17177.0 119.049141 18674.0 120.056877 21318.0 121.06514 33917.0 122.072067 5180.0 130.06514 3835509.0 130.961945 98283.0 131.072906 35414.0 132.080734 1262472.0 133.064743 90781.0 134.072464 69812.0 135.043991 52003.0 135.080246 32275.0 146.059662 6420.0 146.956833 4279761.0 148.972488 27949.0 149.059753 16495.0 150.067444 386278.0 159.229874 3908.0 164.082947 21581.0 164.967102 9083.0 165.090958 1381689.0 182.117493 133584.0 185.04184 29675.0 192.101624 39449.0 212.05278 46080.0 214.068787 44204.0 230.479034 3671.0 278.03009 3076979.0 294.099731 5165.0 323.174591 5063.0 332.526031 3909.0 338.159424 4406.0 339.169159 6250.0 403.13028 7237.0 487.134949 741365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117482 PEPMASS=509.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroiso quinolyl)]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1OC INCHI=InChI=1S/C24H26N2O5S2/c1-30-21-10-9-17(14-22(21)31-2)11-12-25-24(27)20-15-18-6-3-4-7-19(18)16-26(20)33(28,29)23-8-5-13-32-23/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,25,27) INCHIAUX=CXKNNOAYEXCNTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117482 SCANS=15048 52.17601 3100.0 55.955212 2908.0 74.473068 3211.0 78.119743 3119.0 92.384842 3956.0 117.324112 3899.0 118.666801 3536.0 159.041809 4096.0 172.733887 3499.0 185.044769 7980.0 208.311661 14258.0 216.040192 3755.0 216.063141 106827.0 230.078613 35221.0 300.148834 3397.0 302.711182 3736.0 359.137054 19130.0 360.140747 4928.0 361.147369 20307.0 494.098877 5291.0 509.117432 6450879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117483 PEPMASS=531.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroiso quinolyl)]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1OC INCHI=InChI=1S/C24H26N2O5S2/c1-30-21-10-9-17(14-22(21)31-2)11-12-25-24(27)20-15-18-6-3-4-7-19(18)16-26(20)33(28,29)23-8-5-13-32-23/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,25,27) INCHIAUX=CXKNNOAYEXCNTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117483 SCANS=15049 53.32439 2514.0 53.621189 2478.0 57.341301 2562.0 60.552441 2726.0 82.42012 2826.0 82.995911 67708.0 92.403091 3433.0 112.318947 2541.0 118.685127 3337.0 119.577232 2485.0 146.957932 44566.0 158.010056 2839.0 185.448181 2849.0 198.563965 2549.0 199.363373 2681.0 475.485931 2889.0 488.612 2580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117484 PEPMASS=521.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroiso quinolyl)]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1OC INCHI=InChI=1S/C24H26N2O5S2/c1-30-21-10-9-17(14-22(21)31-2)11-12-25-24(27)20-15-18-6-3-4-7-19(18)16-26(20)33(28,29)23-8-5-13-32-23/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,25,27) INCHIAUX=CXKNNOAYEXCNTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117484 SCANS=15050 54.6376 2499.0 56.355301 2141.0 70.465446 2606.0 91.4981 2518.0 112.985703 42269.0 119.299294 2449.0 146.937439 2758.0 174.955643 2529.0 180.973114 5136.0 204.059464 2623.0 210.022766 3819.0 210.616638 3039.0 248.9608 21894.0 267.032074 3105.0 316.947906 3508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117485 PEPMASS=264.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(3-acetylphenyl)carbamoyl]propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1cccc(C(C)=O)c1 INCHI=InChI=1S/C14H17NO4/c1-3-19-14(18)8-7-13(17)15-12-6-4-5-11(9-12)10(2)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,17) INCHIAUX=GVTVUPIBJMSGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117485 SCANS=15051 53.03878 3120.0 54.19725 2911.0 54.728069 2839.0 55.015991 4583.0 55.018299 249612.0 73.028717 1083281.0 77.039093 3451.0 81.034126 2802.0 91.038834 22051.0 91.054237 66372.0 92.049431 14156.0 94.06517 92233.0 100.761047 5981.0 101.023247 4422074.0 101.286781 5580.0 106.064407 11254.0 110.059807 4584.0 114.054832 5293.0 119.033852 64043.0 119.048653 22419.0 120.04422 100748.0 120.080521 16774.0 129.054474 2532412.0 129.764648 3290.0 130.064926 14947.0 134.059814 46551.0 136.075897 33399.0 137.059555 14035.0 142.049881 13808.0 143.070557 4857.0 147.053909 4434.0 148.0755 233893.0 162.054626 144819.0 162.091309 4804.0 172.075226 28485.0 176.070358 832762.0 189.111633 7372.0 190.085938 49260.0 218.080811 1009063.0 241.08551 3157.0 246.111557 4370.0 264.123413 59053.0 274.82016 3282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117486 PEPMASS=286.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(3-acetylphenyl)carbamoyl]propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1cccc(C(C)=O)c1 INCHI=InChI=1S/C14H17NO4/c1-3-19-14(18)8-7-13(17)15-12-6-4-5-11(9-12)10(2)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,17) INCHIAUX=GVTVUPIBJMSGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117486 SCANS=15052 60.54488 2379.0 62.036469 2114.0 72.32814 2209.0 73.789787 2557.0 104.297272 2540.0 106.081841 2331.0 119.318748 2275.0 134.050735 2187.0 157.988037 3007.0 185.416687 2993.0 286.10437 1803671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117487 PEPMASS=262.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(3-acetylphenyl)carbamoyl]propanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1cccc(C(C)=O)c1 INCHI=InChI=1S/C14H17NO4/c1-3-19-14(18)8-7-13(17)15-12-6-4-5-11(9-12)10(2)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,17) INCHIAUX=GVTVUPIBJMSGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117487 SCANS=15053 53.00272 30018.0 62.589119 2264.0 64.611656 2317.0 73.963013 2457.0 79.854797 2122.0 80.997871 23965.0 91.879967 2788.0 92.389076 2391.0 98.024437 3368.0 99.925743 39238.0 118.668266 2477.0 119.050003 36331.0 128.050339 12485.0 130.066711 4569.0 131.050293 3861.0 134.061005 342975.0 135.044662 3110.0 136.232086 3439.0 136.898438 2405.0 144.045456 25844.0 145.053452 3543.0 145.065689 13022.0 146.06076 29593.0 155.85405 2361.0 158.060806 23296.0 160.040009 46736.0 160.075851 2513.0 163.18454 3205.0 170.061295 29440.0 172.076721 38150.0 173.047424 27296.0 178.051163 3788.0 186.055557 24832.0 188.071564 645040.0 205.861374 13027.0 216.066422 1019785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117488 PEPMASS=308.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(3-acetylphenyl)carbamoyl]propanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1cccc(C(C)=O)c1 INCHI=InChI=1S/C14H17NO4/c1-3-19-14(18)8-7-13(17)15-12-6-4-5-11(9-12)10(2)16/h4-6,9H,3,7-8H2,1-2H3,(H,15,17) INCHIAUX=GVTVUPIBJMSGSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117488 SCANS=15054 53.00272 3561.0 64.249008 2377.0 72.401871 2765.0 72.484047 2814.0 75.344131 2242.0 80.997963 10786.0 119.04995 9799.0 134.061111 70489.0 136.223022 2495.0 144.045929 5068.0 145.065033 2935.0 146.060562 3100.0 160.040497 15385.0 170.060837 10868.0 172.076859 20393.0 173.047272 3404.0 181.898087 3357.0 183.912201 3282.0 186.056046 5639.0 188.071655 296537.0 210.086304 3668.0 216.066498 519323.0 259.226959 2549.0 262.108429 2470.0 278.509705 2724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117489 PEPMASS=290.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-butyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)nc2ccc(C(=O)OCC)cc2c1O INCHI=InChI=1S/C16H19NO4/c1-3-5-6-11-14(18)12-9-10(16(20)21-4-2)7-8-13(12)17-15(11)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19) INCHIAUX=GISTYWXQYUFBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117489 SCANS=15055 55.018349 46341.0 60.532558 3418.0 66.737633 3635.0 69.033783 6463.0 69.619186 3255.0 79.997932 2558.0 81.76223 2516.0 85.02269 2832.0 104.049423 45599.0 115.054359 6878.0 115.063164 2797.0 120.044693 19966.0 130.065323 36668.0 136.038788 4283.0 137.047211 5146.0 146.024551 3408.0 146.059921 28562.0 148.039551 21461.0 156.044662 4674.0 158.060074 81844.0 164.034042 129366.0 167.074051 3491.0 170.060104 14295.0 172.074371 22260.0 174.018997 6560.0 174.054932 95990.0 182.097061 3170.0 184.040222 25223.0 184.076279 27401.0 184.091736 2945.0 185.08345 15543.0 188.072021 3111.0 190.011917 3143.0 190.050323 27638.0 192.064819 5686.0 198.055573 3686.0 198.091019 12150.0 200.033997 76017.0 200.106369 29328.0 202.049789 644232.0 203.057526 5740.0 206.044418 18280.0 206.079758 2952.0 214.049667 61966.0 216.06575 42945.0 217.109207 6613.0 218.044647 537435.0 218.117538 6920.0 219.052567 159481.0 220.060303 73834.0 228.06546 70858.0 229.072937 40551.0 230.081512 24732.0 232.060242 216781.0 233.069565 3718.0 234.075867 124441.0 242.080414 13011.0 244.096512 148802.0 246.076324 31355.0 251.042526 14520.0 260.090088 3635.0 262.107117 2085168.0 290.138306 2265390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117490 PEPMASS=288.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-butyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)nc2ccc(C(=O)OCC)cc2c1O INCHI=InChI=1S/C16H19NO4/c1-3-5-6-11-14(18)12-9-10(16(20)21-4-2)7-8-13(12)17-15(11)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19) INCHIAUX=GISTYWXQYUFBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117490 SCANS=15056 73.955223 3788.0 77.424377 2769.0 78.918541 18628.0 80.916588 73033.0 84.612709 2763.0 84.99041 3494.0 104.289284 3302.0 121.016937 13331.0 131.722885 2881.0 145.052841 3619.0 160.040726 53412.0 164.854507 3666.0 172.040573 201746.0 172.113647 17830.0 173.048248 176842.0 174.056061 11927.0 176.035263 13845.0 186.056213 4768.0 190.014694 3286.0 203.05925 6499.0 203.095245 51392.0 204.030396 51208.0 205.038223 566739.0 214.087494 6449.0 215.095612 10093.0 216.031235 66468.0 216.10321 1348106.0 217.0746 4279.0 218.082153 17325.0 219.091232 3802.0 227.967468 10982.0 229.964401 31391.0 231.091034 3421.0 232.0616 15237.0 232.098831 3795.0 244.061066 18012.0 244.133957 3892.0 245.06871 23872.0 247.084106 6113.0 258.077362 6455.0 260.092926 387106.0 277.059814 91652.0 286.106995 4446.0 288.124512 3370739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117491 PEPMASS=577.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-butyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)nc2ccc(C(=O)OCC)cc2c1O INCHI=InChI=1S/C16H19NO4/c1-3-5-6-11-14(18)12-9-10(16(20)21-4-2)7-8-13(12)17-15(11)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19) INCHIAUX=GISTYWXQYUFBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117491 SCANS=15057 69.785141 2499.0 92.389793 3250.0 146.961304 10173.0 157.989151 3448.0 172.040512 5871.0 174.95668 3889.0 192.89061 2823.0 205.039169 29025.0 208.492249 9826.0 208.512756 3878.0 209.297348 2801.0 216.103241 98092.0 216.125137 3627.0 260.092773 35833.0 277.05957 5730.0 288.124512 273890.0 304.916748 4689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117492 PEPMASS=579.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-butyl-4-hydroxy-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1c(O)nc2ccc(C(=O)OCC)cc2c1O INCHI=InChI=1S/C16H19NO4/c1-3-5-6-11-14(18)12-9-10(16(20)21-4-2)7-8-13(12)17-15(11)19/h7-9H,3-6H2,1-2H3,(H2,17,18,19) INCHIAUX=GISTYWXQYUFBGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117492 SCANS=15058 73.781273 2234.0 73.946358 2804.0 104.273819 3310.0 114.987938 2581.0 119.351952 3033.0 136.189789 2380.0 137.992844 2698.0 202.050308 11735.0 218.045029 14676.0 232.060226 3260.0 262.107147 108727.0 290.138336 117658.0 290.175507 3782.0 327.73584 3226.0 439.602203 2893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117493 PEPMASS=318.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(3-methylpiperidyl)ethan-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCN(C(=O)CSc2nc(O)c3ccccc3n2)C1 INCHI=InChI=1S/C16H19N3O2S/c1-11-5-4-8-19(9-11)14(20)10-22-16-17-13-7-3-2-6-12(13)15(21)18-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,18,21) INCHIAUX=BBTASTMGRPPMCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117493 SCANS=15059 53.039162 4419.0 55.054741 36922.0 56.049931 11989.0 69.070267 10975.0 70.065331 12346.0 81.070343 5094.0 83.085762 46883.0 90.751343 2915.0 98.096512 182973.0 100.112137 1970767.0 104.049393 11112.0 105.033653 3721.0 112.103943 4180.0 112.112137 82900.0 112.120956 3419.0 118.620644 3012.0 120.879929 2870.0 130.266479 2913.0 132.044434 1871894.0 140.106262 4342.0 144.084167 24283.0 147.054596 4135.0 150.054932 448246.0 161.861115 2599.0 162.000534 13312.0 172.078949 17611.0 179.027466 3189.0 191.027267 532955.0 212.177048 4290.0 219.022141 1511962.0 245.302917 3166.0 246.502975 3379.0 318.126526 152094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117494 PEPMASS=316.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(3-methylpiperidyl)ethan-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCN(C(=O)CSc2nc(O)c3ccccc3n2)C1 INCHI=InChI=1S/C16H19N3O2S/c1-11-5-4-8-19(9-11)14(20)10-22-16-17-13-7-3-2-6-12(13)15(21)18-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,18,21) INCHIAUX=BBTASTMGRPPMCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117494 SCANS=15060 57.97514 89888.0 70.695183 2562.0 92.374023 3288.0 102.035027 15488.0 116.038254 6353.0 121.748322 2516.0 136.202469 2960.0 145.040741 468900.0 161.035278 12645.0 162.001938 4600.0 176.005157 27216.0 176.021027 4395.0 189.012939 953848.0 190.020767 167413.0 190.040192 5399.0 217.007767 1003830.0 298.178955 2880.0 316.112366 771732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117495 PEPMASS=340.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-(3-methylpiperidyl)ethan-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCN(C(=O)CSc2nc(O)c3ccccc3n2)C1 INCHI=InChI=1S/C16H19N3O2S/c1-11-5-4-8-19(9-11)14(20)10-22-16-17-13-7-3-2-6-12(13)15(21)18-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,17,18,21) INCHIAUX=BBTASTMGRPPMCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117495 SCANS=15061 63.792759 2458.0 64.152672 3070.0 74.302872 2369.0 79.054314 5758.0 82.390182 3252.0 92.367554 2761.0 103.053917 4019.0 104.275253 3241.0 105.069847 210258.0 122.096161 13603.0 132.032974 5102.0 132.044312 145398.0 150.055084 39098.0 160.086838 107527.0 191.027359 47342.0 215.076309 2977.0 219.022079 189157.0 236.048889 11459.0 241.003723 299575.0 249.605072 2787.0 275.247894 2574.0 282.030823 3866.0 324.130676 17323.0 340.108673 1220915.0 340.162201 73298.0 341.56134 2854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117496 PEPMASS=445.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triaz ol-3-ylthio]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=N)O)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC INCHI=InChI=1S/C20H20N4O6S/c1-26-15-6-11(7-16(27-2)18(15)28-3)19-22-23-20(31-9-17(21)25)24(19)12-4-5-13-14(8-12)30-10-29-13/h4-8H,9-10H2,1-3H3,(H2,21,25) INCHIAUX=ATYZSMMAOAHRHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117496 SCANS=15062 52.68124 3808.0 53.002789 3735.0 53.039009 6681.0 55.018101 5198.0 58.029301 5409.0 65.038841 20148.0 66.735229 3678.0 67.054413 4116.0 68.997368 7565.0 69.577721 4278.0 78.034088 3963.0 78.046471 8984.0 79.054367 58406.0 80.049538 6447.0 81.033722 25565.0 81.069946 20578.0 82.029114 5431.0 91.054192 17420.0 93.033539 7120.0 94.041588 5034.0 95.01281 14141.0 95.04911 7853.0 96.044121 6537.0 103.054123 30340.0 104.049232 14806.0 104.061913 17939.0 105.033096 18482.0 105.044594 15796.0 105.069733 6894.0 106.041138 5265.0 107.048859 51214.0 108.056877 5934.0 109.028328 9132.0 109.064743 29126.0 109.939484 3472.0 111.080139 4888.0 113.023117 16290.0 113.059433 4292.0 117.033234 9273.0 117.044807 4741.0 118.041321 6285.0 118.63903 3407.0 119.049454 13712.0 120.044029 16641.0 121.028473 79945.0 121.038269 9067.0 121.064453 15429.0 122.005432 8880.0 122.02655 6723.0 122.036057 156711.0 122.059639 26265.0 123.013641 3437.0 124.051376 37021.0 125.005524 4210.0 125.023582 4671.0 128.046646 21338.0 131.048828 30850.0 132.044205 79070.0 132.056702 28263.0 133.028107 35410.0 133.039566 31024.0 133.050919 32867.0 133.064499 31138.0 134.036179 121723.0 134.047806 6547.0 134.059753 90662.0 135.031326 77090.0 135.043808 160762.0 135.054916 9576.0 136.039597 43238.0 137.005402 9392.0 137.016678 34784.0 139.039185 4058.0 139.075073 86150.0 141.017502 13256.0 143.070831 4271.0 143.872391 3538.0 147.043808 44731.0 147.054993 12245.0 148.03894 39757.0 149.024567 46328.0 149.035095 12085.0 149.046997 16538.0 149.059341 22754.0 150.000763 6081.0 150.026016 3988.0 150.05484 81009.0 150.067047 7327.0 151.008484 6678.0 151.038971 51262.0 151.99086 4071.0 152.046692 96954.0 153.000183 114606.0 154.008591 5410.0 155.034134 4886.0 156.041245 41130.0 157.948395 4230.0 159.055222 18511.0 160.039047 20454.0 160.063049 4305.0 161.034592 101798.0 161.047333 10230.0 162.029602 6096.0 162.04248 87063.0 162.06723 32641.0 163.025696 33424.0 163.038788 54711.0 163.052826 27793.0 164.003326 4356.0 164.034103 106128.0 164.999939 59544.0 165.017334 147451.0 167.003265 4539.0 174.066681 7547.0 175.050201 47125.0 177.011566 66852.0 177.041092 25182.0 177.055984 34953.0 177.067963 3931.0 178.049088 160965.0 178.06337 14614.0 179.003555 111638.0 179.033188 147668.0 179.058319 5786.0 180.010651 30017.0 182.044266 4790.0 182.08287 3711.0 183.043091 6871.0 184.03685 27113.0 185.080719 8481.0 187.05011 38262.0 188.057983 61781.0 189.066208 31428.0 191.025558 5103.0 191.044815 118736.0 193.006485 247870.0 193.071121 246229.0 194.014175 118586.0 194.03299 3883.0 194.080826 71588.0 195.064987 3095132.0 203.044678 27054.0 205.006119 28639.0 205.060669 29661.0 207.022507 24567.0 207.045944 69946.0 207.075806 27852.0 208.053558 27571.0 210.02063 4169.0 210.055557 4264.0 211.086609 6769.0 212.094284 6614.0 219.039413 20365.0 222.03157 6659.0 224.070587 8194.0 225.079605 7073.0 233.055817 44175.0 235.040588 5855.0 237.06517 9045.0 238.07251 8019.0 238.097 6946.0 239.081192 13882.0 240.062805 3882.0 240.088211 6949.0 244.01712 5045.0 249.086411 107330.0 250.095398 6591.0 252.063721 8845.0 253.071838 24996.0 256.055908 4627.0 264.075378 8587.0 266.039551 6167.0 266.092804 6126.0 267.042877 4264.0 267.073212 7190.0 267.101532 5128.0 268.059326 69319.0 269.059052 4741.0 270.068848 54456.0 272.048584 15927.0 280.055573 7818.0 280.1091 14144.0 282.068024 45341.0 283.040253 4430.0 283.072815 19422.0 284.053589 46199.0 284.083832 6054.0 286.02652 7953.0 294.032898 13953.0 295.038574 14327.0 295.072144 7250.0 296.048553 69594.0 296.082703 7050.0 297.054474 29392.0 298.025391 13715.0 298.063477 98162.0 299.035156 7803.0 299.070709 19465.0 300.042816 21704.0 301.05014 7087.0 303.055573 5996.0 308.046143 14267.0 310.061493 56523.0 311.070038 24304.0 312.042542 38242.0 312.080719 16771.0 313.048157 8328.0 313.082764 14212.0 314.022369 18232.0 314.059326 19355.0 314.100708 182297.0 322.028595 5681.0 324.044525 22604.0 325.050201 39296.0 326.019653 12457.0 326.061432 40130.0 327.027771 4817.0 328.036102 17326.0 329.046692 31352.0 330.051971 5313.0 336.042419 5187.0 337.06842 7598.0 338.057983 56465.0 339.066681 34131.0 340.037689 113338.0 340.082001 8419.0 341.045319 62404.0 342.053131 105085.0 343.060547 5616.0 344.069275 101980.0 352.036652 26570.0 353.042725 5604.0 353.075195 11063.0 354.052765 83390.0 356.030212 82751.0 356.07782 17893.0 357.036316 26355.0 358.046387 82229.0 366.051025 42646.0 370.048248 202539.0 371.049713 27214.0 372.06366 139198.0 382.048584 52837.0 383.079834 19991.0 384.063812 43629.0 386.079773 154495.0 387.085266 59645.0 388.094543 52881.0 394.048859 93600.0 398.042725 127676.0 399.075409 74697.0 400.094147 5808.0 401.096527 7046.0 411.074371 84698.0 412.056854 75482.0 415.068146 70902.0 428.090088 323500.0 429.085571 71992.0 445.11673 5203522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117497 PEPMASS=467.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triaz ol-3-ylthio]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=N)O)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC INCHI=InChI=1S/C20H20N4O6S/c1-26-15-6-11(7-16(27-2)18(15)28-3)19-22-23-20(31-9-17(21)25)24(19)12-4-5-13-14(8-12)30-10-29-13/h4-8H,9-10H2,1-3H3,(H2,21,25) INCHIAUX=ATYZSMMAOAHRHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117497 SCANS=15063 61.307911 2495.0 73.887299 2564.0 99.525436 3527.0 107.088821 2802.0 111.982109 4196.0 175.054062 2625.0 207.355911 3279.0 216.062531 11208.0 230.938171 2679.0 256.762756 3012.0 378.104797 121805.0 401.876862 3257.0 407.963654 2779.0 419.132294 5039.0 467.098816 1987467.0 485.109711 6700.0 490.279724 3077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117498 PEPMASS=489.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2,4-triaz ol-3-ylthio]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=N)O)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC INCHI=InChI=1S/C20H20N4O6S/c1-26-15-6-11(7-16(27-2)18(15)28-3)19-22-23-20(31-9-17(21)25)24(19)12-4-5-13-14(8-12)30-10-29-13/h4-8H,9-10H2,1-3H3,(H2,21,25) INCHIAUX=ATYZSMMAOAHRHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117498 SCANS=15064 50.88615 2209.0 63.51828 2527.0 66.7416 2193.0 92.377136 3401.0 93.712379 2309.0 118.651299 2604.0 120.95237 2709.0 120.962318 3278.0 129.306122 2446.0 134.701248 2502.0 140.564636 2290.0 148.956955 11907.0 157.96637 3065.0 235.862747 2927.0 251.544312 2602.0 284.932098 3722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117499 PEPMASS=292.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Fillalbin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OC2CC3CCC(C2)N3C)ccc1O INCHI=InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3 INCHIAUX=OZKTVDIYALBSMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117499 SCANS=15065 50.015862 3837.0 53.038971 4425.0 55.018539 4335.0 55.05463 3887.0 56.04985 43919.0 57.05785 4651.0 58.065559 31288.0 65.038887 71726.0 66.737228 3934.0 67.054619 1061831.0 68.049812 103862.0 68.053627 6470.0 68.905472 4121.0 69.070099 9753.0 70.065514 100743.0 74.796204 3807.0 77.038597 29675.0 78.046829 5506.0 79.054573 44529.0 80.049583 10007.0 81.033447 32568.0 81.057617 6320.0 81.070053 25290.0 82.065361 132356.0 82.390663 4607.0 83.073112 75835.0 83.085861 6482.0 91.054367 1516312.0 93.069977 6937969.0 94.065392 37622.0 95.049179 121143.0 95.07325 115135.0 95.08551 477871.0 96.080719 195180.0 98.096428 19279.0 105.044907 34836.0 107.085243 34448.0 108.080582 23642.0 109.088402 64886.0 118.64447 4779.0 122.096413 48311.0 123.755287 6878.0 124.112053 9992868.0 124.470261 6321.0 142.123535 5383.0 151.038773 531289.0 151.049667 19903.0 277.129791 63368.0 290.867645 8027.0 292.153748 10346818.0 293.450195 7463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117500 PEPMASS=290.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fillalbin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OC2CC3CCC(C2)N3C)ccc1O INCHI=InChI=1S/C16H21NO4/c1-17-11-4-5-12(17)9-13(8-11)21-16(19)10-3-6-14(18)15(7-10)20-2/h3,6-7,11-13,18H,4-5,8-9H2,1-2H3 INCHIAUX=OZKTVDIYALBSMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117500 SCANS=15066 51.52755 2194.0 52.53978 2059.0 54.62236 2172.0 55.502621 2092.0 67.018593 3186.0 75.798607 2838.0 104.299522 3649.0 107.013496 2691.0 118.670998 3008.0 123.008469 18982.0 125.023582 2407.0 151.003586 63060.0 152.011444 14404.0 166.027344 2864.0 167.034439 15188.0 178.55011 2330.0 193.993729 2212.0 208.427109 2553.0 220.673004 2673.0 241.863602 4722.0 243.87944 39994.0 245.894379 9067.0 261.890472 73081.0 275.116547 55640.0 275.329132 2505.0 279.899872 9580.0 288.225922 2329.0 289.885071 5320.0 290.139618 104341.0 501.615509 2545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117501 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Canadine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4 INCHI=InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3 INCHIAUX=VZTUIEROBZXUFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117501 SCANS=15067 55.971378 3382.0 56.949921 3320.0 65.038971 4406.0 79.054413 16841.0 82.379028 3124.0 91.054283 314570.0 93.070053 5448.0 100.845993 3236.0 103.054337 16715.0 105.069962 35597.0 107.049103 6121.0 115.054123 14142.0 118.064957 62411.0 118.628258 3099.0 119.049057 360627.0 120.080856 6163.0 121.064667 41994.0 131.04895 21439.0 133.064941 16554.0 134.072678 7500.0 135.044006 37150.0 135.080429 5310.0 136.051788 23850.0 137.059479 74011.0 143.048828 41387.0 146.059998 48905.0 149.05957 768054.0 150.067459 156995.0 151.075211 105598.0 159.043945 49838.0 161.046783 54326.0 161.059937 16896.0 163.075394 4155.0 165.090729 177019.0 173.059723 19208.0 174.054871 217030.0 174.090881 7666.0 175.061981 8662.0 176.070389 9395494.0 188.071289 29060.0 189.07785 89602.0 190.085754 14520.0 192.101547 15559.0 204.101837 15693.0 207.081375 3833.0 219.080231 6540.0 222.102631 6581.0 225.784073 3731.0 233.097046 5199.0 234.104156 4947.0 235.073669 4212.0 249.089508 4777.0 250.098022 6885.0 253.12149 5577.0 260.10791 5772.0 264.100189 16474.0 265.08551 6516.0 265.119934 6996.0 277.085571 21960.0 278.118317 25401.0 280.102356 5168.0 281.115509 6249.0 282.111176 8180.0 282.145508 4912.0 290.115845 21489.0 292.097931 67641.0 293.080841 6714.0 293.116791 3354.0 294.113556 27175.0 296.128387 50967.0 306.111755 80689.0 307.118866 7430.0 308.127838 16231.0 310.107056 42771.0 323.125732 8224.0 324.121918 203635.0 325.130249 15137.0 340.153473 5002970.0 340.675842 3652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117502 PEPMASS=276.937 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(I)c1O INCHI=InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3 INCHIAUX=FBBCSYADXYILEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117502 SCANS=15068 67.044289 2466.0 69.663383 2149.0 73.96048 2684.0 78.401489 2287.0 82.405273 2379.0 92.384117 2318.0 95.697998 2337.0 118.657188 2397.0 123.785271 2376.0 126.215012 2743.0 126.904846 1038298.0 155.63446 2515.0 157.981262 2884.0 192.989075 30192.0 212.994934 5190.0 242.260941 2662.0 256.984283 3901.0 261.913025 304123.0 276.936493 453162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117503 PEPMASS=278.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-iodo-5-methoxybenzaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(I)c1O INCHI=InChI=1S/C8H7IO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3 INCHIAUX=FBBCSYADXYILEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117503 SCANS=15069 53.039139 5248.0 65.039001 3906.0 67.054466 3259.0 78.046654 9760.0 80.948082 9827.0 81.033684 226945.0 81.393471 2421.0 82.385834 3204.0 85.273949 2896.0 91.05442 3064.0 92.025803 3612.0 93.033348 16080.0 95.048927 4893.0 107.425423 3111.0 108.020378 5196.0 109.028313 1347739.0 123.044098 4408.0 124.05175 1824639.0 137.023209 6701.0 149.023148 12016.0 151.038696 263170.0 151.049393 10216.0 152.046524 154739.0 152.060471 5203.0 157.953537 2784.0 235.932175 111136.0 250.955444 18943.0 255.640335 2669.0 278.9505 637562.0 279.119965 12458.0 279.153351 8765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117504 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-KAWAIN CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccccc2)C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117504 SCANS=15070 50.015659 3721.0 51.023479 4774.0 53.03899 5196.0 54.485142 3160.0 55.018341 103709.0 59.049671 14200.0 61.028931 6643.0 63.02346 5251.0 63.74556 3183.0 65.039093 21269.0 67.054657 3396.0 68.997467 98568.0 69.033798 4169.0 71.013031 6528.0 73.941711 4018.0 74.931236 7848.0 79.054482 26293.0 81.033653 13711.0 81.070053 3738.0 84.959969 7958.0 85.028709 33431.0 91.054359 482144.0 92.026001 13338.0 92.36377 4521.0 94.041344 40250.0 95.049263 22029.0 99.044098 110159.0 99.051086 6420.0 101.002953 6905.0 103.038834 20524.0 103.054153 96260.0 104.266724 3500.0 105.033829 24338.0 105.044579 7654.0 105.052696 4000.0 105.069893 14730.0 107.04921 4432.0 109.064827 80873.0 111.043823 4778.0 114.047318 6096.0 115.054237 4305763.0 117.069489 36028.0 121.064751 18359.0 125.059387 7244.0 127.039017 71024.0 127.054466 12986.0 128.061966 424584.0 129.069839 1152854.0 130.077652 4306.0 131.049164 81360.0 131.085205 26636.0 133.064774 50258.0 141.069839 72310.0 142.077728 81637.0 143.085526 278069.0 144.056885 15198.0 145.064529 45435.0 151.054581 6289.0 152.062057 730401.0 153.06987 2736206.0 154.077621 259829.0 155.06105 52266.0 155.085464 955316.0 156.056244 11618.0 157.064835 302906.0 157.100815 5977.0 159.080505 3943.0 165.070282 62337.0 166.077866 18049.0 167.08548 58565.0 169.064743 177786.0 170.072586 825111.0 171.080338 309361.0 172.087341 8089.0 173.059937 4027.0 175.074829 39643.0 179.060928 6988.0 180.057098 17275.0 181.064575 930716.0 182.072769 19376.0 184.978897 5965.0 185.096008 1580068.0 187.111664 117306.0 187.129547 5659.0 189.090714 92351.0 195.080093 19492.0 197.059875 6059.0 198.066895 53191.0 199.075317 403365.0 212.973999 38422.0 213.090942 429300.0 230.987915 4672.0 231.101486 339161.0 233.196625 3695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117505 PEPMASS=253.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-KAWAIN CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccccc2)C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117505 SCANS=15071 54.49905 2133.0 54.828739 1888.0 56.965199 2274.0 62.20417 2150.0 67.03714 2038.0 67.054459 2420.0 79.26609 1827.0 81.070198 2753.0 92.355217 3083.0 95.085823 2574.0 98.983757 10665.0 104.262589 2926.0 253.083191 489753.0 271.092621 9941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117506 PEPMASS=231.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-KAWAIN CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccccc2)C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117506 SCANS=15072 55.018318 78424.0 59.04958 13901.0 61.02882 5556.0 65.038986 20623.0 66.733719 3619.0 68.99752 100681.0 71.01313 7511.0 71.049683 4954.0 75.044647 5043.0 77.03891 5107.0 79.054573 17289.0 81.033882 5845.0 81.07045 3394.0 85.028671 31275.0 91.054367 459948.0 92.025749 7871.0 93.033287 3642.0 94.041351 31272.0 95.049271 28389.0 99.044197 82007.0 103.038788 19222.0 103.054237 83279.0 105.033691 23030.0 105.069977 13060.0 107.049011 4435.0 109.064873 68492.0 111.044312 4453.0 114.046722 5481.0 115.054237 4001905.0 116.796112 3453.0 117.069832 34840.0 121.064713 20373.0 125.059334 5427.0 127.038803 67797.0 127.054237 12214.0 128.050964 7247.0 128.061996 411159.0 129.069809 1085180.0 130.077072 5531.0 131.049133 69518.0 131.085175 26717.0 133.065048 43593.0 135.864182 3320.0 141.069809 62536.0 142.077621 71734.0 143.085541 257002.0 144.056931 7825.0 145.064941 46986.0 147.080826 4367.0 151.054337 4691.0 152.047562 7563.0 152.062012 628427.0 153.069824 2484664.0 154.077591 231232.0 155.061035 42797.0 155.085434 890497.0 156.057098 6272.0 157.064758 275009.0 157.1008 6431.0 159.080338 6464.0 165.070084 60635.0 166.07782 21127.0 167.085297 60270.0 169.064606 168669.0 170.07254 802613.0 171.080307 297589.0 172.087997 17417.0 173.060089 5010.0 175.075317 45106.0 179.060089 13173.0 180.057098 13341.0 181.064529 914141.0 182.072418 18172.0 183.079742 4306.0 184.978653 5502.0 185.095978 1495466.0 187.111649 111904.0 189.090714 95785.0 195.07901 24920.0 197.05957 13012.0 198.067215 45293.0 199.075272 376370.0 212.973724 36945.0 213.09082 406158.0 213.922073 5211.0 231.101334 351738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117507 PEPMASS=253.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-KAWAIN CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccccc2)C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117507 SCANS=15073 55.15316 2025.0 58.960701 2285.0 66.733467 2302.0 84.960167 2429.0 91.841469 2277.0 98.984459 18739.0 108.563652 2204.0 154.682144 2273.0 199.122711 2618.0 253.083344 537922.0 271.094086 13611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117508 PEPMASS=213.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-KAWAIN CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccccc2)C1 INCHI=InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+ INCHIAUX=XEAQIWGXBXCYFX-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117508 SCANS=15074 51.023449 4094.0 53.039059 33456.0 55.018311 222273.0 57.033878 4339.0 68.997482 41079.0 77.03891 3278.0 79.054192 14693.0 81.033531 5947.0 85.02858 71420.0 88.07579 13610.0 91.054268 30855.0 92.025711 53155.0 93.686234 2803.0 95.049187 27044.0 103.05394 14507.0 105.033234 6635.0 105.044563 4378.0 107.048973 6922.0 115.054123 106993.0 117.068558 3426.0 125.059647 26131.0 127.054092 3455.0 128.061951 67055.0 129.069717 71416.0 130.077774 40493.0 135.055038 4436.0 141.069672 71552.0 142.077515 105746.0 143.085129 13921.0 144.055893 2899.0 145.064316 17505.0 151.053696 6653.0 152.06192 779054.0 153.069733 2074005.0 154.063858 4386.0 154.077576 82087.0 155.048141 24154.0 155.061829 3459.0 155.085327 112156.0 156.056503 39102.0 157.064575 28649.0 157.100754 16581.0 165.069656 137239.0 166.077606 25838.0 167.085266 92878.0 168.056381 14474.0 169.064651 227925.0 170.072433 625818.0 171.08017 273915.0 179.059128 16105.0 180.056732 106809.0 181.064529 804829.0 182.072357 136257.0 183.079651 27468.0 184.050705 3865.0 185.095856 834230.0 195.080185 158258.0 196.088379 5213.0 197.059784 66143.0 198.06723 430013.0 199.074768 32681.0 211.074371 29024.0 213.090744 2465664.0 224.703537 3168.0 227.069092 14209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117509 PEPMASS=345.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117509 SCANS=15075 55.018169 14874.0 63.84483 2837.0 65.038963 11021.0 65.768852 3046.0 68.997269 19000.0 79.054207 4882.0 81.033623 4449.0 82.913208 3097.0 91.054413 434607.0 92.057793 41450.0 100.505989 3268.0 105.033302 28869.0 107.04911 288313.0 120.257942 3526.0 121.028412 17779.0 121.064148 7509.0 123.043556 16692.0 125.060181 3575.0 131.048737 3873.0 131.998276 2904.0 133.028168 3961.0 135.0439 42437.0 137.023483 87775.0 141.069885 6384.0 149.023087 15427.0 152.062027 21542.0 153.069885 49320.0 155.085449 25881.0 157.064407 5523.0 165.069855 95943.0 166.077087 3181.0 167.085526 27753.0 168.056229 18747.0 178.078262 3713.0 180.056854 41899.0 180.649704 3872.0 181.064713 320072.0 182.072144 4317.0 182.103653 4845.0 183.080444 575479.0 185.060593 3823.0 193.061859 26593.0 194.072174 7562.0 195.08046 393030.0 196.051926 33700.0 196.086914 3411.0 197.060699 34106.0 199.074875 18880.0 202.077896 7647.0 203.084747 3464.0 207.079178 5987.0 208.086548 7010.0 209.03978 3043.0 209.057678 23988.0 211.075211 318480.0 215.085449 64282.0 216.092651 11560.0 217.100357 5982.0 218.073105 4486.0 219.082108 3337.0 223.074875 25474.0 224.082428 23967.0 226.077087 18439.0 227.085571 13363.0 228.092987 37683.0 229.100922 43968.0 230.109344 7111.0 231.080063 47829.0 232.087585 26185.0 234.102066 4468.0 239.085876 103204.0 240.093399 79416.0 241.100632 76752.0 242.07106 4782.0 242.109436 4125.0 243.079437 24393.0 244.088104 16669.0 245.095642 36813.0 246.103592 39810.0 247.073441 3904.0 247.081329 4138.0 247.111343 52253.0 249.055588 7241.0 250.076675 35694.0 251.085312 18008.0 252.092606 51067.0 253.048355 27428.0 253.100632 17992.0 255.07959 55217.0 256.088074 47834.0 257.065338 6261.0 257.095856 174392.0 258.104126 68374.0 259.075989 21638.0 259.108429 9299.0 260.083099 3633.0 261.09079 15092.0 261.124603 5321.0 267.080048 7894.0 268.08786 111442.0 269.095581 94926.0 270.103516 46131.0 271.074707 30451.0 271.111115 60338.0 273.091095 43320.0 274.098572 104842.0 283.110931 3908.0 284.082947 57558.0 284.117554 6278.0 285.090576 152585.0 286.09845 145336.0 287.070038 48272.0 289.121918 1057556.0 299.068329 6416.0 299.106262 13197.0 300.114166 7506.0 301.085052 55060.0 301.163208 5883.0 302.093292 327152.0 313.085358 128176.0 315.063782 6829.0 316.108734 3478.0 317.115295 45908.0 329.079865 57575.0 330.088287 21232.0 344.10141 4570.0 345.111725 3561105.0 479.651794 3453.0 491.97757 3737.0 540.299255 2915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117510 PEPMASS=343.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117510 SCANS=15076 68.995499 21446.0 91.018494 4137.0 92.995827 20212.0 97.943581 2829.0 101.427513 2769.0 115.596802 2711.0 118.664108 2758.0 118.992531 6594.0 130.992889 4187.0 142.992279 32515.0 156.920776 4509.0 180.989502 13672.0 192.989365 31581.0 195.044937 32899.0 206.898392 5352.0 208.372681 10784.0 216.989059 4143.0 223.0401 53050.0 243.081772 29572.0 254.072403 4796.0 255.08223 12130.0 256.982208 3479.0 266.991058 2978.0 271.076691 173026.0 272.084595 79774.0 282.066925 11488.0 283.076691 46491.0 284.083649 22378.0 292.982666 4980.0 298.064117 3635.0 299.031494 6972.0 299.07132 447331.0 300.079163 1540766.0 327.066284 26667.0 328.074188 1257193.0 342.980164 179695.0 343.097595 1639984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117511 PEPMASS=367.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117511 SCANS=15077 54.4044 2517.0 58.893608 2269.0 59.694271 2387.0 62.759159 2501.0 66.3722 2508.0 66.73835 2674.0 77.81765 2273.0 112.89801 2206.0 289.602448 3099.0 324.346161 2679.0 367.092712 665153.0 367.135071 65473.0 385.103638 3563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117512 PEPMASS=343.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117512 SCANS=15078 62.358452 2650.0 79.06723 2943.0 136.213577 3470.0 195.045563 35485.0 223.039688 57365.0 243.081268 33094.0 246.543015 3148.0 254.075394 4794.0 255.082047 10692.0 256.088226 3633.0 263.328918 2804.0 271.07663 210761.0 272.08429 84214.0 282.069153 7013.0 283.076752 43710.0 284.08371 31886.0 298.062775 6183.0 299.031128 3970.0 299.071442 491588.0 300.079285 1613789.0 327.066528 27653.0 328.07431 1220153.0 343.097748 1807414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117513 PEPMASS=345.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117513 SCANS=15079 52.730541 2615.0 55.0182 5508.0 59.00106 2982.0 65.487312 2826.0 68.997459 7193.0 79.054466 2852.0 91.054459 215942.0 104.274429 3269.0 105.033257 19840.0 105.48542 3103.0 107.049179 220708.0 121.028473 15659.0 121.064812 5416.0 123.044098 6644.0 131.049164 4810.0 135.043839 21757.0 137.023438 49725.0 141.06926 11606.0 149.023407 5822.0 152.061981 34801.0 153.070175 48755.0 155.085175 26128.0 165.06987 105540.0 167.08519 15100.0 168.057404 26742.0 169.065323 4805.0 180.057022 51621.0 181.064926 262588.0 183.080551 269802.0 193.062515 9624.0 194.072891 12529.0 195.080612 286726.0 196.051865 46005.0 197.060257 23779.0 199.075363 14016.0 202.077866 11700.0 203.086136 3104.0 209.05719 13899.0 209.076492 4086.0 211.075378 235245.0 213.967133 2923.0 215.06813 3076.0 215.086151 48197.0 216.092743 7126.0 217.100433 5165.0 223.074066 5376.0 224.083954 6270.0 225.054153 2997.0 226.077957 20667.0 227.086823 10598.0 228.092804 42859.0 229.100983 40095.0 231.080826 38644.0 232.087799 13258.0 239.085831 98189.0 240.094208 58076.0 240.277908 3343.0 241.100632 52529.0 243.0811 27780.0 243.119766 3463.0 244.087036 14927.0 245.09584 37050.0 246.104065 37161.0 247.076187 3846.0 247.111542 34698.0 250.078751 29415.0 251.085556 12516.0 252.093246 34782.0 253.049561 14028.0 253.100754 14081.0 255.080307 36750.0 256.088654 43251.0 257.096069 169043.0 258.104248 44934.0 259.075165 24108.0 260.08252 6217.0 261.090973 12514.0 267.079987 15938.0 268.087921 75221.0 269.096008 64213.0 270.102875 18837.0 271.074982 27443.0 271.11145 32193.0 272.08075 3717.0 273.090973 51261.0 274.098602 70577.0 279.093384 4551.0 284.082794 38696.0 284.116333 4201.0 285.090607 106549.0 286.098877 70958.0 287.06955 33714.0 289.12204 472769.0 299.070038 6054.0 300.115051 5330.0 301.085297 42897.0 302.09314 191916.0 313.085876 77223.0 317.115723 20819.0 329.080444 35487.0 330.087311 6934.0 345.111847 2295960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117514 PEPMASS=367.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117514 SCANS=15080 56.694229 2757.0 58.034962 2264.0 66.732857 3288.0 77.977783 2439.0 82.386147 2829.0 84.959976 2641.0 84.985359 2247.0 92.367081 3150.0 104.27034 2606.0 134.832138 2418.0 136.188522 2715.0 208.067337 2569.0 211.027267 2241.0 232.670074 2615.0 367.093628 754103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117515 PEPMASS=687.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxy-3-(4-methoxyphenyl)-4-phenylcoumarin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1 INCHI=InChI=1S/C22H16O4/c1-25-17-10-7-15(8-11-17)21-20(14-5-3-2-4-6-14)18-12-9-16(23)13-19(18)26-22(21)24/h2-13,23H,1H3 INCHIAUX=RUNKFNRKRKBFRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117515 SCANS=15081 51.185719 2544.0 72.802963 2752.0 101.4263 2714.0 101.611877 2651.0 127.525391 3259.0 134.571732 3213.0 136.224747 3097.0 148.957336 6743.0 154.570206 3282.0 207.077698 3320.0 271.076263 7273.0 274.711487 3015.0 299.072052 27962.0 300.078888 112099.0 328.073944 166303.0 343.097443 239250.0 346.901184 3449.0 437.561951 3642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117516 PEPMASS=274.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-3-hydroxy-2-(3-pyridyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccnc2)oc2ccc(Cl)cc12 INCHI=InChI=1S/C14H8ClNO3/c15-9-3-4-11-10(6-9)12(17)13(18)14(19-11)8-2-1-5-16-7-8/h1-7,18H INCHIAUX=WJKGSPGPHGBKRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117516 SCANS=15082 65.03907 4239.0 78.034149 15779.0 79.042374 3852.0 80.049744 19165.0 82.409447 3039.0 90.03405 7146.0 92.025681 4611.0 92.049606 19594.0 96.044456 24595.0 99.000328 5293.0 104.297249 3581.0 106.028427 23769.0 108.044533 5657.0 111.031082 29873.0 113.842529 3259.0 119.036987 5050.0 120.044273 68213.0 123.843468 3144.0 126.993599 3321.0 128.062195 13731.0 129.010178 3178.0 130.462753 3625.0 138.994827 40550.0 146.023834 15580.0 150.993622 3567.0 154.064926 81882.0 154.989349 67949.0 155.073059 57450.0 159.067291 3497.0 163.031067 6517.0 164.034058 540415.0 166.98912 49989.0 167.072754 96192.0 170.059631 4118.0 173.015198 6055.0 180.082138 4181.0 182.060043 95750.0 183.067642 333138.0 184.052567 6182.0 184.999893 6181.0 189.033813 5246.0 190.041733 65602.0 191.025696 13179.0 200.025726 53726.0 201.01387 5304.0 201.033051 35202.0 202.041595 33187.0 204.019852 6069.0 210.055069 85528.0 211.062607 229314.0 216.021652 12376.0 217.028061 57951.0 218.036148 133410.0 219.020096 35725.0 222.055161 6519.0 228.020508 81968.0 229.028671 117436.0 238.049454 30018.0 239.057617 21432.0 245.023071 53138.0 246.031326 3549128.0 247.01532 20626.0 250.87674 4541.0 256.015228 6628.0 272.856232 4176.0 274.026123 5582398.0 275.201782 5959.0 281.059204 3344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117517 PEPMASS=272.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-3-hydroxy-2-(3-pyridyl)chromen-4-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccnc2)oc2ccc(Cl)cc12 INCHI=InChI=1S/C14H8ClNO3/c15-9-3-4-11-10(6-9)12(17)13(18)14(19-11)8-2-1-5-16-7-8/h1-7,18H INCHIAUX=WJKGSPGPHGBKRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117517 SCANS=15083 60.556881 2134.0 62.558762 2225.0 74.13266 2201.0 91.537552 2109.0 92.406197 3016.0 104.176643 2180.0 138.246048 2262.0 158.017441 3106.0 163.000687 2288.0 184.039062 8747.0 198.055466 8890.0 215.01445 64009.0 216.021896 65169.0 243.009094 13617.0 244.017029 44831.0 272.011932 411129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117518 PEPMASS=317.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-(3,5-dioxo(2H,4H-1,2,4-triaz in-6-yl))acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)Cc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H16N6O3/c1-20(2)10-5-3-9(4-6-10)8-15-18-12(21)7-11-13(22)16-14(23)19-17-11/h3-6,8H,7H2,1-2H3,(H,18,21)(H2,16,19,22,23)/b15-8+ INCHIAUX=BGVKWUWMVCLWGM-OVCLIPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117518 SCANS=15084 51.02372 3217.0 51.75494 2858.0 52.018639 3015.0 53.039131 22489.0 53.86565 3227.0 55.029579 33797.0 59.798759 2876.0 61.153568 3040.0 65.038986 7403.0 66.391197 2588.0 67.05455 6214.0 68.049606 4729.0 68.707153 3207.0 69.044777 2902.0 74.936333 2825.0 77.039261 2855.0 78.046654 3543.0 79.054466 308510.0 80.049828 33474.0 81.033691 65310.0 81.057381 27661.0 82.028847 7070.0 82.388702 3110.0 83.024117 34430.0 89.038712 12460.0 91.054291 173848.0 92.049538 20963.0 92.062103 49162.0 93.057373 14807.0 93.06987 97858.0 94.065163 19478.0 95.049057 12930.0 96.044777 3783.0 96.080772 62536.0 101.034401 13840.0 103.054161 73545.0 104.049393 82670.0 105.057251 224225.0 106.064903 13583.0 107.072777 68104.0 109.051964 6263.0 110.060112 23367.0 118.064941 74438.0 119.060249 3783.0 119.072853 24452.0 120.080643 293815.0 121.079514 3573.0 121.088669 17160.0 122.096329 156259.0 124.075523 68604.0 125.045731 11927.0 126.029694 94750.0 128.049866 3975.0 131.050751 3596.0 131.060181 291590.0 132.068069 956368.0 133.075714 35573.0 134.083664 28119.0 134.09639 38277.0 136.075638 5487.0 137.046417 4453.0 137.10788 4452.0 138.091309 14512.0 144.040421 93507.0 145.075897 381209.0 146.083847 102688.0 147.091507 3045050.0 148.099274 975806.0 149.09436 53475.0 149.106216 4950.0 150.09082 13050.0 153.078186 30465.0 154.024338 57724.0 162.102295 3356.0 163.110031 34809.0 164.118088 748912.0 168.05127 4297.0 176.081558 7921.0 190.097473 32966.0 196.046707 19571.0 204.59729 3711.0 285.097717 11923.0 302.110504 4482.0 317.134918 2914377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117519 PEPMASS=315.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-(3,5-dioxo(2H,4H-1,2,4-triaz in-6-yl))acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)Cc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H16N6O3/c1-20(2)10-5-3-9(4-6-10)8-15-18-12(21)7-11-13(22)16-14(23)19-17-11/h3-6,8H,7H2,1-2H3,(H,18,21)(H2,16,19,22,23)/b15-8+ INCHIAUX=BGVKWUWMVCLWGM-OVCLIPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117519 SCANS=15085 52.018669 3001.0 53.002838 4644.0 55.01844 10951.0 65.014061 55777.0 65.998093 200019.0 68.562523 2835.0 70.029343 25662.0 80.014137 30923.0 80.997932 12693.0 82.017181 5505.0 83.024857 545579.0 92.382477 3959.0 96.008904 104756.0 96.01535 5547.0 98.024567 17356.0 107.012512 6919.0 108.020523 11280.0 109.004066 11540.0 111.706329 2789.0 114.019577 5103.0 125.022858 49399.0 126.03083 1381225.0 129.006866 2890.0 136.219238 3438.0 140.010117 4287.0 147.07991 4693.0 150.01825 4296.0 152.010132 553459.0 157.01268 5739.0 168.028946 154817.0 169.036667 12807.0 173.083221 3249.0 265.824341 3096.0 272.115112 52329.0 315.121399 1956024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117520 PEPMASS=339.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-(3,5-dioxo(2H,4H-1,2,4-triaz in-6-yl))acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)Cc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H16N6O3/c1-20(2)10-5-3-9(4-6-10)8-15-18-12(21)7-11-13(22)16-14(23)19-17-11/h3-6,8H,7H2,1-2H3,(H,18,21)(H2,16,19,22,23)/b15-8+ INCHIAUX=BGVKWUWMVCLWGM-OVCLIPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117520 SCANS=15086 73.652702 2023.0 91.175362 2122.0 103.980919 2247.0 105.438263 2387.0 118.628799 2432.0 138.189072 2273.0 154.720764 2257.0 176.00647 5343.0 186.099487 4863.0 238.098373 2259.0 325.71228 3091.0 339.116913 482555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117521 PEPMASS=348.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Kinetin riboside CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117521 SCANS=15087 50.015598 4075.0 51.023258 5111.0 53.039028 46262.0 55.018261 48776.0 57.03392 185548.0 59.04958 19015.0 61.028851 29534.0 66.326286 3946.0 69.033737 89880.0 71.013046 81677.0 73.028618 86531.0 73.939667 3353.0 81.033691 6547350.0 85.028526 114747.0 96.241341 3301.0 97.028214 39367.0 103.038933 8643.0 115.038757 23301.0 118.635147 4565.0 119.035469 7075.0 121.050941 14542.0 133.04953 14692.0 136.061691 385855.0 148.061615 1961847.0 157.944504 4651.0 162.076035 4563.0 171.066513 15458.0 173.069107 50905.0 174.078796 4008.0 178.071289 4370.0 188.092789 242066.0 198.076218 6730.0 213.159119 3601.0 214.296524 3916.0 216.087769 5373928.0 258.10022 6126.0 280.103027 7350.0 321.218475 4372.0 348.129608 2813736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117522 PEPMASS=392.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kinetin riboside CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117522 SCANS=15088 64.260727 2597.0 92.025063 5527.0 92.382179 3099.0 99.86351 3414.0 101.361816 3040.0 104.288551 2571.0 106.028511 28237.0 107.036293 14078.0 117.020653 11325.0 132.031662 11626.0 133.039291 523821.0 134.04715 514037.0 146.046997 5654.0 152.398117 3038.0 158.047363 6535.0 160.062851 6683.0 169.052094 5457.0 170.047104 45541.0 172.063049 4509.0 173.034027 4263.0 186.0784 41112.0 187.062302 19341.0 196.062592 164523.0 199.048752 2969.0 209.803299 5921.0 210.90448 3326.0 211.97908 2576.0 214.073456 1811329.0 221.939453 2869.0 238.899414 2768.0 240.051208 3457.0 266.084564 2976.0 346.115662 284602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117523 PEPMASS=370.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Kinetin riboside CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117523 SCANS=15089 55.14724 2556.0 77.535393 2250.0 132.130234 2257.0 136.187958 3045.0 155.030884 2693.0 238.069458 80858.0 370.111572 1089602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117524 PEPMASS=346.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kinetin riboside CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117524 SCANS=15090 50.25182 3250.0 55.03339 2948.0 66.743073 2934.0 67.018707 18108.0 69.034218 4625.0 92.025383 50035.0 92.375839 3547.0 106.028542 733820.0 107.036293 84446.0 117.02063 31750.0 119.036247 26184.0 121.041077 6269.0 132.031311 28699.0 132.056686 3624.0 133.039444 660407.0 134.047272 1851783.0 142.041199 19567.0 144.031509 14938.0 146.047333 38753.0 148.062866 34716.0 148.374146 3283.0 158.047348 25189.0 159.068054 7187.0 160.027069 6298.0 160.063156 19867.0 169.052124 27245.0 170.04747 98757.0 172.06311 17305.0 173.033844 7317.0 176.057205 4386.0 184.062943 6680.0 186.07811 89500.0 187.062531 60251.0 195.054932 7533.0 196.062836 238234.0 199.050217 4788.0 208.909286 6746.0 208.931488 6747.0 214.073532 3537357.0 240.053452 12160.0 316.855865 3597.0 346.115662 1719904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117525 PEPMASS=392.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208359 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(OC)C34C5CC6CCC(O)(C5C(=O)O6)C(C(O)C23)C14 INCHI=InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12?,13?,14?,15-,16?,17?,18+,20-,21+,22-/m0/s1 INCHIAUX=YPSAOPXJHSESSR-KUFVZVFQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117525 SCANS=15091 50.420971 16195.0 50.762932 18569.0 53.03896 22626.0 55.01836 96592.0 55.054722 100948.0 55.902012 17014.0 56.049961 363092.0 57.03413 31432.0 58.06562 6133206.0 60.081249 432507.0 65.03907 36510.0 67.054657 358099.0 68.997307 47142.0 69.03392 37805.0 69.057823 23387.0 69.070251 90231.0 70.065491 187399.0 71.013077 22255.0 71.049454 295986.0 72.006989 22852.0 72.081169 999491.0 79.054497 691294.0 81.033653 88681.0 81.057877 29115.0 81.070091 623982.0 82.065407 344107.0 82.395187 28592.0 83.049294 205648.0 84.081017 823581.0 85.028664 798758.0 85.089058 21572.0 86.096474 123462.0 88.076233 27926.0 91.054367 985391.0 93.069939 641102.0 94.065277 118960.0 95.049278 187401.0 95.072983 90550.0 95.085587 337883.0 96.080818 517764.0 97.064743 152549.0 98.096458 1407020.0 99.044144 30877.0 100.075729 162014.0 103.054123 26178.0 105.069847 955207.0 107.049026 234602.0 107.085426 373372.0 108.080482 236052.0 109.064941 212528.0 109.088707 37935.0 109.10099 101285.0 110.096367 1634227.0 111.043861 49336.0 111.080727 28107.0 111.104317 45846.0 112.111893 209476.0 115.054482 98608.0 117.069794 675729.0 118.650223 28021.0 119.049133 84756.0 119.085533 584041.0 121.064537 140989.0 121.101387 87123.0 122.096336 1005978.0 123.043922 49425.0 123.104279 227834.0 124.112061 5825720.0 125.059441 160136.0 125.119858 479516.0 126.090736 29687.0 127.039001 216592.0 128.061691 169668.0 129.059692 38854.0 129.069839 747995.0 130.077606 683401.0 131.048706 38240.0 131.085388 1258185.0 132.093933 20932.0 133.065002 160197.0 133.100815 320227.0 134.096634 34111.0 134.108505 22351.0 135.044144 106759.0 135.080566 166501.0 136.111938 114268.0 136.202835 25107.0 137.059723 139580.0 138.091095 21080.0 141.055923 62179.0 141.069855 386165.0 142.077698 141396.0 143.085449 1455477.0 144.093155 112172.0 145.06543 180764.0 145.101059 969481.0 147.080017 159011.0 147.116882 96987.0 148.112198 97654.0 149.096588 39883.0 150.127823 21874.0 153.054214 144472.0 153.069748 120736.0 154.077942 106839.0 155.085388 1281891.0 156.093399 79926.0 157.064835 137076.0 157.100967 1044255.0 159.080368 355223.0 159.103592 35093.0 159.11673 424179.0 160.111694 253548.0 161.059662 33373.0 161.09639 247970.0 161.120056 88663.0 162.127548 43030.0 163.075317 119076.0 163.11203 24117.0 163.135742 27112.0 165.069611 145124.0 166.077652 130625.0 166.855179 23700.0 167.085419 572984.0 168.093048 126335.0 169.064484 42323.0 169.100983 967252.0 170.108795 28010.0 171.080597 255213.0 171.116501 473704.0 172.112106 43865.0 173.095856 200644.0 173.132385 103819.0 174.127838 323908.0 175.074127 28423.0 175.111252 37774.0 177.091232 36140.0 178.076813 30921.0 178.121826 25310.0 179.08551 300123.0 180.093369 170294.0 180.138107 40315.0 181.064728 29965.0 181.08522 224325.0 181.101059 929955.0 182.109192 89534.0 183.080215 195262.0 183.116821 954294.0 185.096207 385008.0 185.132477 213307.0 186.12796 44303.0 187.075623 28035.0 187.111374 184558.0 187.131577 37939.0 188.142914 140760.0 189.090164 51451.0 189.151123 901036.0 190.158401 39928.0 191.084229 48020.0 192.093231 98874.0 193.101578 445797.0 194.109543 49565.0 194.153488 144867.0 195.080719 94251.0 195.116547 857382.0 197.096146 339931.0 197.131958 487091.0 198.125488 26488.0 199.07547 28014.0 199.111267 331074.0 199.1474 82339.0 200.143234 101982.0 201.09079 45418.0 201.127258 134842.0 203.105728 24365.0 204.09462 37761.0 205.100632 130491.0 205.119324 23214.0 206.109039 45596.0 207.116302 354404.0 208.089737 27517.0 208.123962 22488.0 209.095551 112311.0 209.131622 305710.0 211.112076 253672.0 211.14772 227604.0 212.143082 48037.0 213.091064 41985.0 213.127182 262607.0 213.246674 27344.0 215.106415 48212.0 215.142624 152118.0 215.166763 91184.0 216.173706 43266.0 217.084564 30006.0 217.121521 40581.0 218.10936 43090.0 219.116241 125713.0 221.095123 37195.0 221.132095 260698.0 223.11174 194654.0 223.147888 259266.0 225.12709 280425.0 225.163925 118444.0 226.158661 28545.0 227.106094 34690.0 227.141983 33922.0 229.122238 46187.0 231.138199 39775.0 233.132141 186979.0 235.112732 33806.0 235.147293 113810.0 237.126923 195566.0 239.10553 42090.0 239.142548 252889.0 240.174957 25025.0 241.121902 410858.0 241.158493 116405.0 243.137436 133872.0 249.126709 137944.0 251.142899 194230.0 253.121567 26012.0 253.157608 124421.0 255.138931 28625.0 257.116516 104376.0 257.150787 75746.0 259.13092 183525.0 261.127228 33994.0 265.12326 31959.0 267.137939 291167.0 269.153809 203978.0 271.131378 95773.0 271.165771 43116.0 279.137085 376283.0 281.154755 51234.0 285.14743 121311.0 296.163696 76270.0 296.200226 77978.0 297.147766 831420.0 298.216339 139125.0 299.163422 138637.0 300.157532 37068.0 313.164642 43781.0 314.173645 345656.0 314.211121 111793.0 316.189514 391710.0 324.195129 564341.0 342.20578 11569624.0 360.216156 4996353.0 374.231903 1134677.0 374.286499 33015.0 392.242554 54871868.0 394.264313 34092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117526 PEPMASS=374.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208359 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(C)CCC(OC)C34C5CC6CCC(O)(C5C(=O)O6)C(C(O)C23)C14 INCHI=InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3/t11-,12?,13?,14?,15-,16?,17?,18+,20-,21+,22-/m0/s1 INCHIAUX=YPSAOPXJHSESSR-KUFVZVFQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117526 SCANS=15092 58.065521 13306.0 58.148411 2185.0 67.054588 3033.0 69.070236 3800.0 71.049507 3791.0 72.081078 4212.0 73.95063 3084.0 73.955193 3440.0 79.054367 9591.0 81.070213 3861.0 82.39679 3155.0 82.805901 2872.0 85.916199 2423.0 91.054283 4013.0 92.377296 3455.0 93.069969 4999.0 96.080757 3094.0 96.087311 2473.0 98.096184 3282.0 105.06987 3487.0 107.049217 2598.0 111.080101 3166.0 119.085136 4156.0 122.096603 5738.0 131.085388 4630.0 136.111694 3715.0 143.085602 3750.0 148.112259 27774.0 150.12796 2523.0 171.080246 3025.0 172.110825 3114.0 174.128021 10870.0 176.144119 4009.0 186.127411 3877.0 188.143539 3929.0 194.154221 2993.0 200.142914 2524.0 206.154022 9415.0 232.134048 4123.0 232.16983 11149.0 256.169861 3399.0 260.12915 5508.0 270.148193 11431.0 272.16272 5560.0 282.14978 2734.0 284.164185 36653.0 288.195465 3887.0 300.157623 19645.0 302.244781 3037.0 314.211029 5271.0 328.189087 2999.0 330.242859 4910.0 342.204529 29531.0 346.238525 11057.0 356.218689 4239.0 359.47757 3210.0 372.216675 2882.0 374.231781 549386.0 396.064209 2607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117527 PEPMASS=288.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-methylthiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidine-2-c arboxylic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C14H15N3O3S/c1-7-4-5-8-10(15)11(21-12(8)16-7)13(18)17-6-2-3-9(17)14(19)20/h4-5,9H,2-3,6,15H2,1H3,(H,19,20)/t9-/m0/s1 INCHIAUX=HDUVMUHMMQPXOZ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117527 SCANS=15093 50.84428 2891.0 55.16449 2894.0 68.049873 27631.0 70.06546 738236.0 73.958977 3171.0 81.057343 3909.0 92.049667 2824.0 94.065018 6706.0 104.291992 3489.0 109.075813 6783.0 110.05999 69907.0 111.055267 4355.0 114.054733 9684.0 117.477837 2618.0 119.060509 10029.0 122.058952 3330.0 125.029228 3626.0 126.036911 11736.0 128.932327 2890.0 138.036392 3466.0 150.036835 30656.0 151.032303 68091.0 152.016296 108712.0 163.032211 240218.0 166.03157 4211.0 175.032227 38544.0 176.040482 2811.0 177.047333 3953.0 182.103668 3098.0 189.048309 5270.0 191.0271 855280.0 193.042816 10422.0 194.027069 28962.0 199.073166 11981.0 200.118088 12517.0 203.0271 45790.0 203.062851 4737.0 209.037659 22163.0 210.102432 3225.0 211.110062 5065.0 215.063263 16536.0 216.058655 35968.0 217.042786 4821.0 217.079681 19786.0 219.021942 1127766.0 226.097717 34087.0 227.063232 14163.0 227.104858 10439.0 231.059753 25003.0 232.054153 19885.0 232.089844 13721.0 242.075104 19725.0 243.058487 13591.0 244.090454 66603.0 245.072495 4861.0 258.068604 11236.0 259.052551 41428.0 260.051239 15281.0 260.084564 246573.0 270.070831 5327.0 288.080841 3025789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117528 PEPMASS=334.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-naphthylprop-2-enamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc3ccccc23)cc1OC INCHI=InChI=1S/C21H19NO3/c1-24-19-12-10-15(14-20(19)25-2)11-13-21(23)22-18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3,(H,22,23)/b13-11+ INCHIAUX=PZHWMOCNXFLQTO-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117528 SCANS=15094 51.023609 4259.0 53.038818 5555.0 56.4842 3393.0 65.038971 3608.0 67.054771 3159.0 70.809059 3025.0 73.957474 3545.0 75.238792 2982.0 77.038971 5272.0 79.054459 82478.0 81.033813 4213.0 83.049309 3766.0 84.393127 3517.0 84.526772 2788.0 84.563606 2888.0 89.03846 5993.0 91.054283 74721.0 92.061943 20101.0 95.049149 7130.0 95.85701 3884.0 102.046471 16004.0 103.0541 157234.0 104.287163 3559.0 105.033569 54683.0 105.069794 174786.0 105.077583 7486.0 107.048798 7086.0 113.595444 3226.0 115.053848 16980.0 117.033241 6951.0 117.069542 7273.0 118.041199 49777.0 119.049026 156213.0 120.056824 113909.0 121.064796 6011.0 130.041031 15720.0 131.049179 16976.0 132.056808 278425.0 133.02832 121574.0 133.064758 176368.0 135.04332 3893.0 135.080246 48493.0 138.699249 3808.0 144.080627 370213.0 144.675629 3785.0 146.036194 46899.0 147.043839 90152.0 148.051682 893904.0 150.067505 13863.0 152.046753 5368.0 158.036438 5640.0 160.051697 278039.0 161.059372 56719.0 163.07518 2460702.0 165.090591 11838.0 176.028717 7126.0 176.046585 283179.0 191.069992 6223933.0 196.076599 15081.0 209.342102 7200.0 209.362045 4255.0 334.143066 1267255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117529 PEPMASS=356.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-naphthylprop-2-enamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc3ccccc23)cc1OC INCHI=InChI=1S/C21H19NO3/c1-24-19-12-10-15(14-20(19)25-2)11-13-21(23)22-18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3,(H,22,23)/b13-11+ INCHIAUX=PZHWMOCNXFLQTO-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117529 SCANS=15095 58.21714 2101.0 60.542339 2472.0 66.74807 2118.0 68.55658 2581.0 73.959137 2929.0 104.294579 2862.0 121.55735 2147.0 157.988205 3032.0 191.438171 2586.0 219.86734 2459.0 356.125031 1128442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117530 PEPMASS=332.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-naphthylprop-2-enamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc3ccccc23)cc1OC INCHI=InChI=1S/C21H19NO3/c1-24-19-12-10-15(14-20(19)25-2)11-13-21(23)22-18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3,(H,22,23)/b13-11+ INCHIAUX=PZHWMOCNXFLQTO-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117530 SCANS=15096 63.03656 2652.0 64.917473 2481.0 83.601883 2454.0 89.659393 2749.0 91.053253 2692.0 92.396873 3841.0 93.03447 18356.0 104.31057 3997.0 105.034363 36331.0 119.050056 43898.0 121.029243 193851.0 121.056923 2868.0 121.78331 2799.0 123.045387 4682.0 130.992798 3503.0 131.037125 4780.0 132.021896 13623.0 133.029205 76756.0 142.065842 162823.0 145.029388 15577.0 146.025192 3335.0 147.044495 30298.0 159.032379 14253.0 160.016739 5419.0 168.045944 4759.0 181.052734 45255.0 182.061768 3266.0 185.097061 21068.0 186.092041 73721.0 194.060913 16810.0 201.092056 3707.0 212.210739 3802.0 213.091782 158443.0 215.086853 10523.0 218.060547 5685.0 229.088455 3144.0 230.073944 6624.0 230.096649 3786.0 231.081467 34847.0 239.899323 2780.0 243.080856 4578.0 244.076691 3542.0 246.091949 43187.0 256.076294 3731.0 258.067749 16080.0 258.093536 39749.0 259.076813 45056.0 261.082275 3350.0 270.092224 3021.0 272.071381 21906.0 272.968262 2979.0 273.078796 58519.0 274.087677 76661.0 275.079803 135953.0 284.07309 15748.0 285.079041 3820.0 286.088135 43692.0 288.103027 22343.0 298.087189 5895.0 300.06723 14290.0 301.074219 793374.0 302.082214 162847.0 303.07431 76092.0 304.08371 11199.0 314.082428 33817.0 316.097626 287040.0 317.10614 32920.0 317.144104 3407.0 332.129303 1433801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117531 PEPMASS=378.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-naphthylprop-2-enamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc3ccccc23)cc1OC INCHI=InChI=1S/C21H19NO3/c1-24-19-12-10-15(14-20(19)25-2)11-13-21(23)22-18-9-5-7-16-6-3-4-8-17(16)18/h3-14H,1-2H3,(H,22,23)/b13-11+ INCHIAUX=PZHWMOCNXFLQTO-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117531 SCANS=15097 50.0835 2052.0 50.29459 2242.0 55.953072 2230.0 60.54493 2136.0 73.969597 3307.0 80.980507 2298.0 80.986107 2148.0 92.400223 3704.0 111.974342 2233.0 121.029297 15274.0 133.029755 2965.0 136.23941 3044.0 142.06604 18155.0 181.053421 2702.0 258.065002 2709.0 258.092743 3927.0 259.07724 3163.0 274.086823 4483.0 286.090546 3810.0 288.100037 2805.0 293.98584 3632.0 301.042236 2942.0 301.074615 94837.0 302.082306 26991.0 316.098083 52595.0 332.129181 206578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117532 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Leukamesine, Desacetoxymatricarin CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CCC3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3 INCHIAUX=BJPSSVHNEGMBDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117532 SCANS=15098 53.00267 2677.0 53.039169 6235.0 53.356178 2724.0 55.018501 3209.0 55.054729 23547.0 57.033981 4934.0 57.07032 4019.0 61.556129 2780.0 65.039223 11264.0 67.018471 2862.0 67.054573 38880.0 69.033867 343407.0 69.070297 51303.0 75.763939 2751.0 79.054482 66704.0 81.070213 37479.0 83.049347 67285.0 83.054626 3411.0 83.085907 3410.0 84.960129 4416.0 85.15062 2600.0 91.045059 3028.0 91.054367 86285.0 92.801193 2596.0 93.033836 20046.0 93.069962 103679.0 93.076202 5047.0 95.049057 31481.0 95.085548 59255.0 97.064857 99507.0 103.054291 16130.0 105.03344 3011.0 105.069901 156994.0 107.049393 18435.0 107.08551 244782.0 109.06488 37387.0 109.101357 13178.0 111.044121 11210.0 111.080063 3359.0 115.054604 16438.0 116.062012 5395.0 117.069878 107813.0 119.049118 4493.0 119.085602 75209.0 121.064697 70290.0 121.101067 62383.0 123.044533 4115.0 123.080383 53653.0 125.060127 3314.0 128.062378 14012.0 129.069824 38923.0 130.077637 76520.0 131.04895 13435.0 131.085587 131904.0 133.064819 58578.0 133.101181 39120.0 135.080353 121423.0 135.116623 27478.0 136.087982 4871.0 137.059601 4108.0 137.096161 15429.0 141.069977 16050.0 142.077911 12340.0 143.085556 64004.0 144.057236 11542.0 144.093552 17138.0 145.065231 50958.0 145.101181 583672.0 146.109558 3912.0 147.080566 24786.0 147.116745 16232.0 149.060043 16553.0 149.095978 82353.0 149.132416 70429.0 151.075256 4553.0 153.070114 27766.0 154.077728 14487.0 155.08548 185431.0 156.093811 12233.0 157.065155 5659.0 157.101471 15276.0 158.072632 290678.0 158.108307 23087.0 159.08046 163827.0 159.116898 33699.0 160.088455 12849.0 161.096115 20827.0 162.103607 4659.0 163.075073 6941.0 163.112244 20311.0 163.147995 6867.0 168.093674 31741.0 171.080414 91946.0 172.088425 65805.0 173.0961 951256.0 173.131638 87382.0 174.104523 29757.0 177.091461 5352.0 177.127487 14122.0 183.091339 3376.0 183.098938 2960.0 183.117035 37920.0 186.103638 39112.0 187.077194 3694.0 187.112198 5715.0 189.090973 2825.0 191.107391 5442.0 191.14296 71315.0 201.127274 109296.0 211.112488 5359.0 219.137527 66792.0 229.122711 28792.0 247.132675 2211337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117533 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bergapten CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117533 SCANS=15099 51.627209 3284.0 55.018349 3487.0 66.0467 3103.0 70.124138 2917.0 73.638657 3161.0 73.958199 2752.0 90.046677 10783.0 91.054459 47372.0 102.046516 5057.0 103.054291 6835.0 104.286873 3301.0 105.032967 3324.0 105.069633 43527.0 109.048599 2821.0 115.054123 258259.0 117.069733 66921.0 118.041183 86386.0 130.041443 4888.0 131.049011 131635.0 133.064697 34344.0 143.049042 27135.0 145.028732 3959.0 145.064621 34859.0 146.036148 84126.0 149.023376 6139.0 156.020782 6602.0 158.035965 60750.0 159.042877 6296.0 161.059631 135726.0 161.407654 3212.0 162.03006 6920.0 171.041763 6020.0 171.055435 15134.0 173.059433 142630.0 174.030945 978926.0 178.025467 54360.0 189.05423 25955.0 201.285767 4174.0 202.025803 5085953.0 202.769714 4296.0 203.236603 3310.0 208.710724 3505.0 216.225662 3698.0 217.04924 4381862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117534 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bergapten CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117534 SCANS=15100 50.034081 3083.0 51.352501 2765.0 57.414139 3232.0 61.010921 26374.0 61.975601 3297.0 66.046852 5355.0 73.940437 3537.0 78.04673 5462.0 79.054543 4417.0 79.544006 2777.0 89.038963 13619.0 90.046509 13243.0 90.197861 3386.0 91.054237 65977.0 94.041473 4367.0 102.046066 6372.0 103.053947 14000.0 105.033257 5274.0 105.069801 57599.0 115.054077 325834.0 116.062317 4696.0 117.069649 77328.0 118.041122 111682.0 119.049004 5309.0 128.950104 4499.0 130.040649 6612.0 131.049072 185220.0 133.064987 37312.0 143.049133 39505.0 145.02803 6118.0 145.064575 45163.0 146.036179 118706.0 146.960922 3849.0 147.043167 4107.0 149.023468 6222.0 150.030975 3989.0 156.020721 6012.0 157.010544 37036.0 158.035645 70493.0 159.055191 15681.0 161.059464 165031.0 162.031372 14008.0 170.571075 3423.0 171.05513 18933.0 173.05957 212370.0 174.030945 1298551.0 174.984299 4404.0 176.979401 4868.0 178.025543 70075.0 189.053909 36338.0 201.285309 5251.0 202.025772 6708566.0 202.770142 6372.0 216.22319 3407.0 217.04924 5785678.0 217.879807 5237.0 234.988022 5560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117535 PEPMASS=239.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bergapten CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117535 SCANS=15101 55.491348 1979.0 62.528648 2202.0 63.02203 1979.0 99.031868 1872.0 100.692383 2034.0 121.764099 1964.0 126.117897 1770.0 152.139313 2443.0 164.753922 2411.0 185.407135 2243.0 205.890533 2153.0 215.756119 2152.0 219.986084 2132.0 239.031387 31481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117536 PEPMASS=239.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bergapten CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHIAUX=BGEBZHIAGXMEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117536 SCANS=15102 51.87254 1928.0 52.171982 2019.0 55.93494 2172.0 73.936409 2049.0 84.959877 4151.0 88.763481 2182.0 88.905533 1894.0 93.816811 2037.0 119.53772 2042.0 164.587509 2054.0 239.031311 29952.0 239.088943 12448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117537 PEPMASS=302.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCOc2ccccc2)c1 INCHI=InChI=1S/C17H19NO4/c1-20-15-10-13(11-16(12-15)21-2)17(19)18-8-9-22-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,18,19) INCHIAUX=JIEDBENFDWOMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117537 SCANS=15103 51.023491 3177.0 53.039001 49319.0 55.054379 4531.0 63.18243 2629.0 66.046562 2961.0 68.026009 18477.0 77.038933 12995.0 79.018051 19610.0 79.054443 51984.0 81.033638 5487.0 81.070122 11480.0 85.156601 2726.0 91.054466 5538.0 92.025627 17944.0 94.041489 25932.0 95.049103 18518.0 103.361366 2766.0 105.033127 9948.0 105.044609 4066.0 107.01252 12304.0 107.048737 12583.0 109.064613 75932.0 116.700043 3274.0 118.064873 16706.0 120.044434 3872.0 122.036079 481078.0 125.059471 103172.0 135.044968 3911.0 135.054779 31730.0 137.059631 30616.0 146.060379 11822.0 155.070068 1183679.0 163.076645 2939.0 164.07019 12680.0 165.054443 2381448.0 178.08606 18122.0 208.096481 442609.0 223.09993 4220.0 237.908279 2942.0 238.099182 3562.0 254.11615 6947.0 266.115875 14605.0 284.12793 33905.0 302.137939 254070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117538 PEPMASS=324.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCOc2ccccc2)c1 INCHI=InChI=1S/C17H19NO4/c1-20-15-10-13(11-16(12-15)21-2)17(19)18-8-9-22-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,18,19) INCHIAUX=JIEDBENFDWOMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117538 SCANS=15104 66.222137 2272.0 66.317093 2155.0 67.917686 2170.0 92.392731 2822.0 117.808983 2172.0 132.350632 2294.0 136.208817 2447.0 136.231003 3509.0 139.330795 2283.0 140.768738 2268.0 156.054733 2586.0 191.957642 2266.0 267.575867 2347.0 324.11972 1112382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117539 PEPMASS=336.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCOc2ccccc2)c1 INCHI=InChI=1S/C17H19NO4/c1-20-15-10-13(11-16(12-15)21-2)17(19)18-8-9-22-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,18,19) INCHIAUX=JIEDBENFDWOMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117539 SCANS=15105 50.105942 2305.0 60.55801 2909.0 66.763351 2385.0 68.86483 2147.0 92.409843 2543.0 111.23954 2197.0 250.228119 2362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117540 PEPMASS=346.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-phenoxyethyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCOc2ccccc2)c1 INCHI=InChI=1S/C17H19NO4/c1-20-15-10-13(11-16(12-15)21-2)17(19)18-8-9-22-14-6-4-3-5-7-14/h3-7,10-12H,8-9H2,1-2H3,(H,18,19) INCHIAUX=JIEDBENFDWOMAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117540 SCANS=15106 51.429001 2216.0 82.424408 2219.0 92.405617 2444.0 93.034149 2745.0 104.317253 2949.0 118.689827 2631.0 130.040909 2226.0 184.826782 2570.0 263.501709 2320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117541 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H INCHIAUX=HVQAJTFOCKOKIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117541 SCANS=15107 51.02346 2636.0 53.039051 25495.0 55.018181 10418.0 65.038963 3560.0 71.011269 2846.0 82.140297 2454.0 83.661659 2383.0 89.038673 16353.0 91.054321 20169.0 95.049049 15533.0 105.033447 340810.0 111.043999 2607.0 118.666092 3477.0 121.028328 332189.0 133.028244 142714.0 141.069412 10511.0 145.028534 4700.0 151.039078 9874.0 152.061768 13926.0 153.070114 21349.0 155.085297 44744.0 157.986664 2786.0 165.069778 211850.0 166.077927 5101.0 167.084991 2554.0 168.055496 3363.0 181.064636 10952.0 182.892899 2572.0 183.080185 41008.0 193.062012 21633.0 194.073135 2725.0 200.492691 2809.0 210.067368 14911.0 212.561783 3576.0 221.05986 44627.0 238.060028 5732.0 239.069916 2832563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117542 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H INCHIAUX=HVQAJTFOCKOKIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117542 SCANS=15108 50.015461 3117.0 51.434299 3221.0 53.039082 41134.0 55.018219 12302.0 56.965229 5423.0 57.070042 3010.0 61.01099 2573.0 61.47596 2938.0 64.172462 2656.0 65.038719 4843.0 73.93853 3110.0 77.038963 5947.0 78.853844 2514.0 81.070229 5407.0 84.959663 3054.0 89.038528 21350.0 91.054443 27709.0 93.033157 3637.0 95.049217 19776.0 100.591042 2509.0 103.553993 2961.0 104.260452 2460.0 104.267853 3853.0 105.033447 490593.0 106.673088 2797.0 115.054192 4999.0 117.033417 4724.0 118.628319 2832.0 119.049141 10693.0 121.028389 483271.0 133.02832 228786.0 133.039841 5849.0 133.045761 4002.0 141.069763 12305.0 145.028519 5469.0 151.038635 25012.0 152.06218 18581.0 153.069977 31627.0 154.077423 4333.0 154.394318 2749.0 155.085266 62274.0 165.069809 317208.0 166.07753 6759.0 166.888321 2673.0 167.08519 4744.0 168.056595 3933.0 172.205215 2996.0 179.904999 3297.0 181.064407 17486.0 183.08049 63310.0 193.062592 34351.0 194.072784 5088.0 210.067184 18887.0 211.074478 4063.0 221.059525 62967.0 237.053665 3689.0 238.058746 6018.0 239.070023 3915108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117543 PEPMASS=342.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-bisbenzyl-4-hydroxyhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C23H19NO2/c25-22-19-13-7-8-14-21(19)24(16-18-11-5-2-6-12-18)23(26)20(22)15-17-9-3-1-4-10-17/h1-14,25H,15-16H2 INCHIAUX=ZIWVYRMHGBBTTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117543 SCANS=15109 50.015739 3295.0 51.023579 5419.0 55.018429 13466.0 63.023369 5763.0 65.038979 275682.0 77.039146 3365.0 84.810913 3625.0 91.054367 9190128.0 92.049782 4102.0 92.367393 4327.0 106.065071 21337.0 120.044159 38477.0 128.050842 3542.0 131.049149 6915.0 132.044418 5275.0 132.080872 5487.0 146.059937 44550.0 156.043884 7536.0 165.661606 3365.0 174.054855 725582.0 181.10025 4097.0 186.054947 5432.0 209.087402 8522.0 234.090988 37245.0 250.086761 25705.0 264.101532 81167.0 320.064056 3875.0 342.148346 3148786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117544 PEPMASS=340.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,3-bisbenzyl-4-hydroxyhydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C23H19NO2/c25-22-19-13-7-8-14-21(19)24(16-18-11-5-2-6-12-18)23(26)20(22)15-17-9-3-1-4-10-17/h1-14,25H,15-16H2 INCHIAUX=ZIWVYRMHGBBTTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117544 SCANS=15110 51.51487 26904.0 52.040051 24044.0 57.381279 24768.0 59.149681 25085.0 66.743294 28505.0 71.116867 26832.0 73.9533 36801.0 82.397507 31384.0 95.535492 27928.0 134.413406 28697.0 144.046387 41072.0 154.153275 31862.0 168.510803 29359.0 172.040375 514254.0 205.089874 46233.0 207.068817 67383.0 209.389191 52942.0 209.407806 34863.0 220.076843 273525.0 221.085541 121355.0 234.053757 48799.0 234.092743 130993.0 248.07193 596165.0 248.097549 34174.0 249.079788 20114092.0 271.099396 32778.0 281.070648 374840.0 306.956726 28625.0 339.123535 107006.0 340.134552 83230784.0 341.750763 34902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117545 PEPMASS=364.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-bisbenzyl-4-hydroxyhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C23H19NO2/c25-22-19-13-7-8-14-21(19)24(16-18-11-5-2-6-12-18)23(26)20(22)15-17-9-3-1-4-10-17/h1-14,25H,15-16H2 INCHIAUX=ZIWVYRMHGBBTTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117545 SCANS=15111 57.364311 2333.0 61.059811 2430.0 85.102272 2526.0 110.37632 3088.0 127.525543 3003.0 129.163177 2690.0 136.190826 3060.0 157.94313 2812.0 364.130157 3061222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117546 PEPMASS=681.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,3-bisbenzyl-4-hydroxyhydroquinolin-2-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Cc2ccccc2)c(O)c2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C23H19NO2/c25-22-19-13-7-8-14-21(19)24(16-18-11-5-2-6-12-18)23(26)20(22)15-17-9-3-1-4-10-17/h1-14,25H,15-16H2 INCHIAUX=ZIWVYRMHGBBTTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117546 SCANS=15112 56.043652 2959.0 62.551109 2588.0 63.06139 3077.0 104.284264 2896.0 208.09819 6606.0 208.11821 5979.0 249.080505 11529.0 340.133911 45441.0 557.233521 3288.0 669.816284 4189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117547 PEPMASS=324.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-nitrophenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H17N3O3/c1-12-13(14-6-2-4-8-16(14)20-12)10-11-19-18(22)15-7-3-5-9-17(15)21(23)24/h2-9,20H,10-11H2,1H3,(H,19,22) INCHIAUX=WFUIWMZEJQVANU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117547 SCANS=15113 50.015621 7656.0 50.924469 2913.0 51.02346 16422.0 62.877541 3293.0 65.039032 4536.0 65.170479 4125.0 78.034073 55148.0 80.049408 4250.0 82.419121 3990.0 91.054176 32330.0 115.054062 58071.0 116.061577 6001.0 117.05719 81675.0 117.069687 145099.0 118.065247 8102.0 124.198273 4345.0 129.070099 8158.0 130.064896 215134.0 130.075958 7484.0 131.072952 23314.0 131.085083 113490.0 132.080505 28385.0 141.069534 93957.0 142.065445 20729.0 143.072815 2207070.0 144.080582 584054.0 145.088394 977467.0 149.034241 68657.0 150.018097 98961.0 156.081192 28783.0 157.088348 83644.0 157.584335 12747.0 158.096191 14269478.0 158.611282 7682.0 160.076035 6072.0 174.1147 191845.0 193.06041 101759.0 324.133362 1142399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117548 PEPMASS=346.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-nitrophenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H17N3O3/c1-12-13(14-6-2-4-8-16(14)20-12)10-11-19-18(22)15-7-3-5-9-17(15)21(23)24/h2-9,20H,10-11H2,1H3,(H,19,22) INCHIAUX=WFUIWMZEJQVANU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117548 SCANS=15114 65.200546 2549.0 118.064697 5510.0 120.080856 15724.0 131.489197 2517.0 150.054703 3072.0 151.062225 10476.0 152.070175 9786.0 206.6707 2565.0 313.144653 3952.0 346.11554 2586909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117549 PEPMASS=322.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-nitrophenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H17N3O3/c1-12-13(14-6-2-4-8-16(14)20-12)10-11-19-18(22)15-7-3-5-9-17(15)21(23)24/h2-9,20H,10-11H2,1H3,(H,19,22) INCHIAUX=WFUIWMZEJQVANU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117549 SCANS=15115 57.352539 2196.0 93.034317 14491.0 95.013443 11732.0 104.319267 2808.0 108.021507 29597.0 111.769272 2270.0 122.024849 32562.0 130.065735 9871.0 133.040619 2384.0 136.25148 2305.0 145.040573 3162.0 151.027435 3722.0 158.060791 3919.0 165.030869 18563.0 166.014511 2493.0 199.087646 156225.0 271.313873 2220.0 304.648285 2360.0 322.11972 284424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117550 PEPMASS=368.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-nitrophenyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H17N3O3/c1-12-13(14-6-2-4-8-16(14)20-12)10-11-19-18(22)15-7-3-5-9-17(15)21(23)24/h2-9,20H,10-11H2,1H3,(H,19,22) INCHIAUX=WFUIWMZEJQVANU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117550 SCANS=15116 66.685173 2007.0 68.64991 2588.0 68.848198 2397.0 76.075478 2645.0 99.925209 2677.0 104.322479 2314.0 106.320961 2508.0 116.928299 12883.0 125.355713 2295.0 174.291031 2439.0 199.087875 17341.0 209.415512 9239.0 214.718002 2415.0 231.927719 2191.0 278.208832 2295.0 322.119598 139765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117551 PEPMASS=347.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl][4-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H17F3N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22/h2-9,24H,10-11H2,1H3,(H,23,25) INCHIAUX=FERATMTZOGQDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117551 SCANS=15117 54.055649 3132.0 75.263062 3210.0 80.04985 3148.0 80.948036 12935.0 91.054161 37950.0 101.019547 7655.0 104.299911 4152.0 115.053993 45375.0 116.061607 7340.0 117.057091 57144.0 117.069527 101489.0 118.065262 7703.0 129.070084 8088.0 130.064957 86486.0 131.072937 18294.0 131.085144 103062.0 132.080887 24415.0 141.069397 81110.0 142.06514 14345.0 143.072769 1783838.0 144.080139 6316.0 145.02562 25968.0 145.084229 4555.0 156.080612 20854.0 157.088364 66679.0 158.096161 9512308.0 163.286819 3567.0 173.020218 240140.0 216.062805 134513.0 233.526031 3239.0 256.956757 3705.0 312.098206 16384.0 330.108704 30859.0 334.027893 3433.0 347.135437 513744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117552 PEPMASS=345.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl][4-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H17F3N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22/h2-9,24H,10-11H2,1H3,(H,23,25) INCHIAUX=FERATMTZOGQDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117552 SCANS=15118 54.094231 2562.0 54.301762 2500.0 58.271229 2761.0 61.434361 2411.0 68.995613 2564.0 73.970993 3314.0 82.418083 4192.0 88.058922 2599.0 95.800407 2730.0 104.309441 3154.0 124.46505 2934.0 130.066147 41352.0 137.869308 2249.0 144.081635 10813.0 145.026993 205193.0 188.032791 1269683.0 189.016754 36812.0 280.982971 19037.0 304.984283 6471.0 316.983185 3353.0 345.121765 2423633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117553 PEPMASS=391.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl][4-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H17F3N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22/h2-9,24H,10-11H2,1H3,(H,23,25) INCHIAUX=FERATMTZOGQDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117553 SCANS=15119 53.95882 2362.0 68.135033 2103.0 68.995537 2938.0 74.2864 2464.0 82.420273 3198.0 86.761208 2753.0 104.315758 2366.0 119.663872 2417.0 130.066376 2885.0 145.027191 20246.0 188.032806 115728.0 192.990585 2603.0 210.125549 4004.0 254.98558 5358.0 266.985168 3601.0 304.982178 19077.0 329.81015 2614.0 345.121613 435072.0 370.974182 14321.0 390.981842 18488.0 391.09317 2916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117554 PEPMASS=369.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl][4-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C19H17F3N2O/c1-12-15(16-4-2-3-5-17(16)24-12)10-11-23-18(25)13-6-8-14(9-7-13)19(20,21)22/h2-9,24H,10-11H2,1H3,(H,23,25) INCHIAUX=FERATMTZOGQDCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117554 SCANS=15120 56.043308 2594.0 58.44854 2445.0 69.678482 2394.0 73.96209 2634.0 92.907242 2532.0 93.260674 2668.0 104.297241 3511.0 119.651367 2407.0 123.286186 2435.0 130.168747 2104.0 133.233826 2690.0 133.246841 2429.0 175.078903 14017.0 190.10202 37055.0 274.574158 2626.0 369.117554 1818210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117555 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)CC(c1ccccc1)O2 INCHI=InChI=1S/C16H14O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3 INCHIAUX=YLLFUILNISGLHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117555 SCANS=15121 50.015888 4105.0 55.01836 23812.0 56.965519 4337.0 58.455379 3744.0 65.039009 449386.0 67.054649 228713.0 68.997414 33477.0 77.039093 7457.0 79.05455 34940.0 81.033791 165420.0 82.399162 3976.0 83.049438 103174.0 89.592003 3613.0 91.054283 103570.0 93.033539 140407.0 95.049217 246973.0 95.085678 5352.0 97.069252 4284.0 103.054199 209378.0 105.033669 88044.0 105.069656 35956.0 107.049026 29495.0 108.020477 371220.0 109.02877 6735.0 111.043877 39011.0 115.054626 10127.0 121.028442 217828.0 121.038757 17585.0 121.065033 8682.0 123.044037 215052.0 130.1026 5099.0 131.049194 224913.0 131.060059 7921.0 136.015564 632861.0 137.023422 61990.0 146.557449 5463.0 150.549164 4742.0 150.561157 8274.0 151.039001 21591172.0 151.518814 9543.0 154.025925 1007973.0 163.039658 8395.0 165.070877 6056.0 167.086044 6019.0 169.0504 4288.0 177.054581 24598.0 178.07666 5691.0 179.083267 6334.0 191.083771 4681.0 194.07254 8829.0 195.08017 30943.0 196.09552 4574.0 213.090439 16109.0 222.06813 25267.0 227.071625 4701.0 237.090927 69898.0 239.070862 20995.0 254.057114 4913.0 255.101379 7589623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117556 PEPMASS=277.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)CC(c1ccccc1)O2 INCHI=InChI=1S/C16H14O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-9,15H,10H2,1H3 INCHIAUX=YLLFUILNISGLHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117556 SCANS=15122 56.96524 2825.0 60.14378 2556.0 75.122169 2081.0 84.959824 17554.0 92.376869 2588.0 104.530281 2174.0 112.797447 2395.0 130.235794 2448.0 197.48613 2232.0 212.619476 2189.0 212.945114 2661.0 230.95755 3310.0 277.083527 976993.0 277.174957 47287.0 295.093964 17669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117557 PEPMASS=216.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-oxohydropyrimidin-4-yl)benzamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccnc(O)[nH]1)c1ccccc1 INCHI=InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16) INCHIAUX=XBDUZBHKKUFFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117557 SCANS=15123 50.01564 12755.0 51.023369 30887.0 53.03907 206257.0 55.018379 5646.0 66.429413 2675.0 66.74334 2723.0 68.99752 2989.0 77.038712 37085.0 81.033707 46306.0 82.398163 3086.0 83.783989 3396.0 95.049232 134819.0 104.049431 19218.0 105.03347 7024787.0 113.034279 62826.0 118.047531 2806.0 123.043747 3824.0 133.9272 2827.0 136.206177 2984.0 138.492386 3336.0 151.938248 13111.0 174.955215 3476.0 192.168716 2738.0 213.552536 3467.0 216.076523 576793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117558 PEPMASS=214.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-oxohydropyrimidin-4-yl)benzamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccnc(O)[nH]1)c1ccccc1 INCHI=InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16) INCHIAUX=XBDUZBHKKUFFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117558 SCANS=15124 51.41592 2335.0 55.625351 2483.0 55.710621 2506.0 60.824051 1980.0 65.014191 8854.0 67.029694 44380.0 82.411217 2811.0 94.037498 2886.0 98.368156 2233.0 120.04541 110419.0 136.232162 2988.0 144.045593 12417.0 145.04071 152547.0 150.809982 2799.0 155.86795 3372.0 169.913956 2355.0 171.056458 498097.0 186.038696 8720.0 214.06218 1042678.0 295.862488 2377.0 408.636597 2265.0 432.332001 2332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117559 PEPMASS=238.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-oxohydropyrimidin-4-yl)benzamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccnc(O)[nH]1)c1ccccc1 INCHI=InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16) INCHIAUX=XBDUZBHKKUFFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117559 SCANS=15125 61.21579 2153.0 76.123894 2047.0 84.959953 2078.0 90.582458 2623.0 92.369278 3486.0 92.374947 2287.0 97.285629 2313.0 100.600983 2559.0 174.984482 2435.0 238.058258 1030123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117560 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(C)cc3)c2c1 INCHI=InChI=1S/C20H22N2O2/c1-13-4-6-15(7-5-13)20(23)21-11-10-17-14(2)22-19-9-8-16(24-3)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OFQGMJSMIPGNIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117560 SCANS=15126 56.15028 3258.0 60.164909 2826.0 65.038887 93918.0 67.054626 50554.0 91.054222 285921.0 93.070038 3055.0 95.049026 16482.0 109.064667 56746.0 115.053886 4331.0 117.06945 20253.0 119.049026 2199281.0 120.05249 6290.0 129.069351 19257.0 130.064987 24949.0 131.072632 6015.0 131.084732 5366.0 132.056824 23695.0 132.080688 15695.0 136.075226 16718.0 143.072678 57573.0 143.084534 5806.0 144.080612 48784.0 145.088348 200516.0 146.059891 5889.0 146.072281 4733.0 147.067398 18353.0 147.080292 28305.0 148.0746 5007.0 156.080322 68324.0 157.088287 304336.0 158.059753 120327.0 158.096146 98816.0 160.075272 13814.0 160.111496 12638.0 161.082657 10782.0 161.095612 13111.0 162.090897 123883.0 169.942047 3382.0 171.065781 3715.0 171.080154 20174.0 172.0755 57232.0 173.083221 1569930.0 174.090454 4161.0 176.106644 5841.0 186.090851 12478.0 187.099075 19685.0 188.106583 5458308.0 193.081711 4344.0 199.061584 4516.0 213.100784 4009.0 214.085892 3934.0 239.951355 3339.0 272.107941 5736.0 273.113678 18189.0 288.137634 32376.0 305.165436 14027.0 306.108215 3572.0 306.148132 153163.0 323.17453 437730.0 329.32605 3377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117561 PEPMASS=345.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(C)cc3)c2c1 INCHI=InChI=1S/C20H22N2O2/c1-13-4-6-15(7-5-13)20(23)21-11-10-17-14(2)22-19-9-8-16(24-3)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OFQGMJSMIPGNIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117561 SCANS=15127 60.0266 2653.0 65.85257 2264.0 68.835228 2483.0 71.078613 2393.0 110.771431 2623.0 130.036621 2815.0 208.92981 2527.0 209.669022 5593.0 296.695679 2553.0 330.133911 3624.0 345.156525 2722457.0 354.773773 2794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117562 PEPMASS=321.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(C)cc3)c2c1 INCHI=InChI=1S/C20H22N2O2/c1-13-4-6-15(7-5-13)20(23)21-11-10-17-14(2)22-19-9-8-16(24-3)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OFQGMJSMIPGNIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117562 SCANS=15128 50.64027 2465.0 66.747597 2891.0 80.088257 2089.0 92.380707 2772.0 92.995827 12341.0 104.796913 2667.0 105.782799 2479.0 112.523148 2355.0 115.903809 2527.0 116.928673 9561.0 131.178223 2162.0 133.065475 5001.0 134.061066 113981.0 134.072189 4896.0 137.280334 2316.0 144.045135 15010.0 145.053207 3731.0 146.061279 8958.0 152.48526 2550.0 154.99202 2203.0 158.061081 76208.0 159.032867 12794.0 159.068436 4759.0 160.040375 10090.0 160.07695 15662.0 171.068497 2517.0 173.048141 25075.0 174.055954 88725.0 174.073425 2838.0 174.957291 3127.0 186.056229 23809.0 188.034622 3455.0 204.988831 3934.0 216.989807 2777.0 224.925873 2655.0 249.497055 2253.0 254.986145 20908.0 276.689697 2528.0 306.137146 45640.0 320.976868 28841.0 321.123474 106173.0 321.161102 236968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117563 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methylphenyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(C)cc3)c2c1 INCHI=InChI=1S/C20H22N2O2/c1-13-4-6-15(7-5-13)20(23)21-11-10-17-14(2)22-19-9-8-16(24-3)12-18(17)19/h4-9,12,22H,10-11H2,1-3H3,(H,21,23) INCHIAUX=OFQGMJSMIPGNIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117563 SCANS=15129 53.964581 2486.0 68.995377 2351.0 70.1819 2514.0 88.151901 2108.0 104.08905 2259.0 118.66246 2565.0 134.06073 8982.0 136.220657 2975.0 158.061783 3323.0 196.620239 2401.0 208.98053 9147.0 216.989594 4370.0 226.96582 2214.0 236.992767 2224.0 240.992203 2637.0 246.983429 4131.0 272.469604 2311.0 321.160034 29917.0 366.980774 30052.0 670.513062 2392.0 736.914062 2801.0 749.326965 2447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117564 PEPMASS=332.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bucharaine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1cc(O)nc2ccccc12)CCC(O)C(C)(C)O INCHI=InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ INCHIAUX=PBWIOAMUZKICDN-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117564 SCANS=15130 52.273659 3117.0 53.002701 5151.0 55.054749 6037.0 57.07032 6306.0 59.049591 28048.0 65.038933 4992.0 67.054512 17027.0 68.997391 11335.0 69.070221 38595.0 71.002991 3769.0 71.049492 114067.0 73.065086 63942.0 79.054466 63369.0 81.070099 334669.0 83.085449 4757.0 85.064682 4309.0 89.038727 31663.0 91.054298 22737.0 93.069939 179938.0 94.064949 31509.0 95.085411 20371.0 97.064949 16473.0 105.069061 5477.0 107.085533 161006.0 109.101013 19111.0 111.080101 6559.0 116.040573 5430.0 116.049347 89146.0 120.044312 190783.0 134.060104 5238.0 135.116608 174290.0 138.855927 4026.0 144.043686 31684.0 153.127304 538207.0 161.047546 5517.0 161.517441 15191.0 162.054855 16121960.0 162.594406 14271.0 174.054703 19353.0 185.068481 3974.0 185.099396 4640.0 188.070602 6408.0 314.173737 7811.0 332.185638 17120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117565 PEPMASS=354.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bucharaine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1cc(O)nc2ccccc12)CCC(O)C(C)(C)O INCHI=InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ INCHIAUX=PBWIOAMUZKICDN-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117565 SCANS=15131 55.14856 3106.0 64.204079 3296.0 64.351128 2902.0 66.731743 3321.0 67.054314 3125.0 69.070236 6028.0 71.049744 6376.0 79.054398 4580.0 81.070084 43948.0 93.070198 27346.0 99.394943 3207.0 107.085381 19290.0 135.117157 6733.0 153.126953 2816.0 170.684158 3342.0 184.036835 870579.0 193.119858 110575.0 202.046844 5628.0 225.063797 13825.0 233.261322 3702.0 316.892883 3097.0 352.449158 5000.0 354.167114 5969959.0 355.548431 3410.0 355.897705 4722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117566 PEPMASS=330.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bucharaine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCOc1cc(O)nc2ccccc12)CCC(O)C(C)(C)O INCHI=InChI=1S/C19H25NO4/c1-13(8-9-17(21)19(2,3)23)10-11-24-16-12-18(22)20-15-7-5-4-6-14(15)16/h4-7,10,12,17,21,23H,8-9,11H2,1-3H3,(H,20,22)/b13-10+ INCHIAUX=PBWIOAMUZKICDN-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117566 SCANS=15132 56.235371 2603.0 60.534439 2971.0 63.106812 2559.0 82.395111 3238.0 92.373718 3589.0 98.101051 2476.0 104.281853 3416.0 116.05024 20217.0 118.029678 19331.0 131.037704 194811.0 131.809311 2994.0 155.179504 2987.0 159.032578 92185.0 160.040512 2450830.0 172.040436 5044.0 173.047775 9637.0 184.040009 12902.0 186.055847 17004.0 198.056168 289224.0 205.037781 29094.0 212.072037 72731.0 213.079422 40965.0 214.087326 22716.0 216.923401 3292.0 226.087097 12644.0 231.372955 3071.0 242.11908 5579.0 256.099274 4730.0 330.171356 753130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117567 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117567 SCANS=15133 54.670521 2383.0 56.205528 2332.0 59.013371 12842.0 65.03933 2887.0 73.947243 2640.0 74.383553 2519.0 91.018753 514716.0 92.369812 2830.0 93.0345 11524.0 104.279266 3313.0 117.033974 3327.0 118.642357 2800.0 118.959 3365.0 119.050056 1995803.0 121.029846 2745.0 135.00856 428872.0 145.029327 4314.0 149.023682 15752.0 153.019058 297371.0 158.950775 28927.0 169.066132 5486.0 180.005783 4601.0 181.008255 4226.0 186.928421 6457.0 187.133438 18376.0 213.055756 6091.0 216.922226 11443.0 218.91835 5740.0 234.92897 3002.0 254.906174 23315.0 254.939102 13226.0 255.066071 833330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117568 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117568 SCANS=15134 65.002853 7280.0 65.038887 3856.0 69.705551 2616.0 70.804893 2671.0 73.959061 3084.0 91.018791 1095346.0 91.842468 3525.0 92.996033 3904.0 93.034073 23066.0 107.01358 4783.0 109.029358 6394.0 117.034607 4290.0 118.710693 5012.0 118.960381 7044.0 119.050163 4395596.0 119.144623 4380.0 121.029503 4880.0 135.008743 947582.0 145.029556 18615.0 148.01619 3491.0 149.024658 30211.0 153.019287 736598.0 157.990158 3049.0 169.066452 11593.0 211.074966 10211.0 213.05629 23276.0 244.61055 3017.0 255.066483 2078426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117569 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117569 SCANS=15135 53.039009 6536.0 55.018421 5282.0 57.709629 2818.0 57.780701 2941.0 65.038803 21911.0 68.99749 73368.0 69.033791 13921.0 78.131958 3717.0 81.03376 294538.0 82.380127 3767.0 82.38533 3407.0 84.960258 4618.0 89.038696 4113.0 91.054352 251487.0 92.355843 3451.0 95.012688 5767.0 95.049171 82728.0 96.020638 39104.0 98.974907 3853.0 107.049042 70791.0 109.028442 32597.0 111.007446 14746.0 111.043854 26101.0 115.054962 3791.0 117.033417 173255.0 118.63253 5278.0 119.049141 799751.0 121.028381 11673.0 121.038307 3188.0 121.064987 6432.0 123.043983 129034.0 127.038948 27295.0 131.048264 3379.0 135.044327 24742.0 136.185089 3676.0 136.599548 2940.0 137.023376 4480078.0 141.069641 15104.0 145.065567 4423.0 147.044037 1323363.0 153.069901 19173.0 154.077744 3560.0 155.03389 42718.0 155.047668 4658.0 155.085449 21263.0 159.080276 11564.0 163.039093 99891.0 165.069824 98484.0 168.057236 6848.0 169.065125 25356.0 171.079956 28933.0 173.05957 6199.0 178.946396 3974.0 181.064285 6616.0 183.080429 53404.0 185.359436 3736.0 187.075394 22052.0 193.064102 5237.0 194.072556 5769.0 197.059311 29508.0 211.075531 114901.0 215.070908 6072.0 221.060089 3608.0 229.084061 3539.0 239.070145 124526.0 242.057419 72093.0 257.080597 3393185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117570 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117570 SCANS=15136 51.088188 3116.0 53.03912 13833.0 55.018318 4851.0 55.344452 2853.0 65.039001 28616.0 68.997429 72200.0 69.033836 22849.0 81.033722 292222.0 89.0383 5424.0 91.054329 261302.0 95.01252 5746.0 95.049118 83468.0 96.020576 38884.0 107.049026 72589.0 109.028503 41553.0 111.007721 15407.0 111.043694 26939.0 117.033371 153219.0 117.042763 5454.0 117.912498 2960.0 119.04908 845322.0 121.028358 7100.0 123.044037 130085.0 123.054092 6017.0 127.039291 27568.0 131.084946 4251.0 135.043823 23342.0 137.023254 4487313.0 141.06955 23423.0 145.02829 3759.0 145.064194 3800.0 147.043915 1292819.0 153.069565 20264.0 155.033401 40607.0 155.08522 27194.0 159.080856 4826.0 163.03891 82476.0 165.069778 96961.0 169.063919 27789.0 171.080017 20919.0 172.051315 4306.0 173.059433 15480.0 177.069382 6136.0 181.064255 16866.0 183.064026 3623.0 183.080444 52145.0 187.074921 15509.0 193.06337 6448.0 194.072617 3792.0 197.060165 34280.0 209.56015 3298.0 210.066406 6667.0 211.075378 119177.0 211.141785 4312.0 215.071182 4722.0 221.059738 4564.0 239.069733 113707.0 242.057251 64057.0 257.080383 3209382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117571 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117571 SCANS=15137 50.964371 2282.0 54.796501 2802.0 58.901531 2540.0 60.177582 2333.0 65.002968 2823.0 76.569878 2387.0 83.844193 2735.0 91.018921 611639.0 92.382103 2952.0 93.03447 13084.0 93.160843 2606.0 106.060921 2777.0 109.029228 2835.0 117.034737 5027.0 119.050247 2360473.0 121.028732 2760.0 135.00885 427555.0 139.682343 2581.0 145.029358 10307.0 148.016403 3070.0 149.024124 16846.0 150.063202 2837.0 153.019318 486400.0 158.951035 11394.0 169.066269 6305.0 180.005661 3592.0 181.009766 3502.0 186.929169 4580.0 213.054657 6173.0 213.514847 2703.0 216.922699 3621.0 218.916595 3524.0 254.906403 20279.0 255.066254 1022264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117572 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117572 SCANS=15138 56.965359 4717.0 61.01123 11873.0 65.039131 5955.0 68.997627 13656.0 69.034157 2792.0 69.202316 2310.0 72.937263 3086.0 79.021629 19571.0 81.033836 77796.0 87.963913 2765.0 89.06424 2359.0 89.940331 3119.0 90.948158 5763.0 91.054337 58682.0 92.369667 2995.0 95.049217 25821.0 96.020767 4173.0 96.435959 2577.0 107.042297 2472.0 107.048897 19983.0 109.028633 5752.0 111.043968 5983.0 117.033539 44073.0 119.049202 214187.0 123.044144 31495.0 127.039001 3722.0 134.95607 5035.0 135.044266 5710.0 137.023453 1126225.0 141.069626 4499.0 145.027328 3337.0 147.044113 337890.0 150.951019 15454.0 155.034149 10512.0 155.086029 3481.0 163.039017 20454.0 165.069809 21675.0 169.063812 4096.0 178.946152 18998.0 183.06366 2390.0 183.080338 20239.0 196.957047 18797.0 197.059097 4150.0 211.075455 32167.0 225.033524 2830.0 234.037338 3610.0 239.069778 29189.0 242.056732 19163.0 257.080597 943871.0 270.263641 3229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117573 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=isoliquiritigenin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117573 SCANS=15139 52.990162 2719.0 56.96516 2831.0 64.7453 2031.0 65.038986 3269.0 66.733513 2566.0 68.997513 22277.0 73.269737 2576.0 73.943527 2531.0 79.021667 3809.0 81.033669 3336.0 83.278419 2182.0 84.959869 8809.0 95.012398 2912.0 103.054199 28698.0 105.033348 5853.0 109.028023 3253.0 111.043633 2447.0 129.033539 54990.0 131.049622 2441.0 137.023499 82500.0 149.799454 2625.0 153.070038 4271.0 155.033646 37904.0 155.08577 2700.0 183.079819 4294.0 211.07489 10761.0 239.070129 1691074.0 292.328217 2270.0 482.157532 3072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117574 PEPMASS=349.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-oxo-2-phenylchromen-6-yl thiophene-2-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C20H12O4S/c21-16-12-18(13-5-2-1-3-6-13)24-17-9-8-14(11-15(16)17)23-20(22)19-7-4-10-25-19/h1-12H INCHIAUX=MRDQSOZRIXPBPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117574 SCANS=15140 51.729229 3367.0 57.987659 18674.0 58.99567 4478.0 59.41637 3128.0 77.61618 3816.0 82.995064 34024.0 90.285263 2958.0 95.012917 180207.0 98.989922 82148.0 100.451462 3507.0 103.054161 8319.0 107.012283 3732.0 110.98996 10008168.0 129.034058 6637.0 137.023392 28189.0 153.018509 14351.0 153.070175 4769.0 155.084869 6328.0 165.069626 22788.0 181.065796 4937.0 183.080582 7874.0 208.096649 14318.0 210.067657 45296.0 211.076477 3585.0 221.059647 17381.0 237.052795 4764.0 238.062714 16752.0 239.070084 1972395.0 265.049774 61817.0 299.936523 3707.0 349.052521 5394151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117575 PEPMASS=371.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-oxo-2-phenylchromen-6-yl thiophene-2-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C20H12O4S/c21-16-12-18(13-5-2-1-3-6-13)24-17-9-8-14(11-15(16)17)23-20(22)19-7-4-10-25-19/h1-12H INCHIAUX=MRDQSOZRIXPBPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117575 SCANS=15141 65.361107 2263.0 66.735718 2485.0 66.866997 2273.0 73.937363 2478.0 73.945488 3424.0 92.367844 2684.0 118.640991 3292.0 183.440796 2426.0 210.860031 2905.0 255.503952 2265.0 261.897156 2257.0 371.034607 989858.0 375.976196 2292.0 389.043793 2921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117576 PEPMASS=371.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-oxo-2-phenylchromen-6-yl thiophene-2-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C20H12O4S/c21-16-12-18(13-5-2-1-3-6-13)24-17-9-8-14(11-15(16)17)23-20(22)19-7-4-10-25-19/h1-12H INCHIAUX=MRDQSOZRIXPBPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117576 SCANS=15142 65.797531 2158.0 78.068748 2236.0 89.125923 2244.0 95.792671 2501.0 122.513039 2717.0 216.20314 2369.0 218.034866 2586.0 268.262695 3208.0 268.589233 2669.0 371.034576 392631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117577 PEPMASS=349.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-oxo-2-phenylchromen-6-yl thiophene-2-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C20H12O4S/c21-16-12-18(13-5-2-1-3-6-13)24-17-9-8-14(11-15(16)17)23-20(22)19-7-4-10-25-19/h1-12H INCHIAUX=MRDQSOZRIXPBPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117577 SCANS=15143 69.620293 2612.0 82.392662 3923.0 91.054848 4670.0 98.989967 5742.0 104.277847 4129.0 110.990089 1748053.0 192.729919 2892.0 210.068314 10086.0 216.903748 3006.0 239.070358 265307.0 265.049805 14597.0 349.052765 1111211.0 349.183868 20054.0 701.299927 3353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117578 PEPMASS=459.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1-phenyl-7-(2-thienyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccccc1)NC(c1cccs1)=NC2(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C18H10F6N4O2S/c19-17(20,21)16(18(22,23)24)11-13(25-12(27-16)10-7-4-8-31-10)28(15(30)26-14(11)29)9-5-2-1-3-6-9/h1-8H,(H,25,27)(H,26,29,30) INCHIAUX=REGWGIFRNOKPGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117578 SCANS=15144 50.598549 3260.0 52.59573 3047.0 52.767872 3013.0 52.850601 2883.0 56.979961 266101.0 60.554111 3009.0 68.99543 1575261.0 82.418671 3250.0 82.996063 6229.0 92.40049 2906.0 92.995728 108681.0 104.310608 3349.0 108.990471 35797.0 112.985489 30093.0 117.0457 34550.0 130.212296 3266.0 174.997269 19423.0 175.013 3263.0 187.994217 14184.0 209.033951 6856.0 212.007614 7409.0 226.83989 4203.0 236.044525 7284.0 239.037415 3620.0 242.002441 3425.0 244.016449 6565.0 246.995911 63799.0 250.044907 64562.0 254.98642 3346.0 260.028992 6322.0 269.995483 89532.0 293.030914 6662.0 296.99295 469942.0 300.039612 3768.0 313.00058 3700.0 318.032257 57042.0 320.047607 180714.0 322.03244 15496.0 331.045471 70546.0 339.997772 11530.0 345.042816 78444.0 346.027039 104336.0 347.033356 14365.0 370.034302 4095.0 388.035767 6701.0 389.032898 600819.0 396.025909 22174.0 416.030365 420914.0 433.022095 25340.0 459.036163 2419671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117579 PEPMASS=461.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1-phenyl-7-(2-thienyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccccc1)NC(c1cccs1)=NC2(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C18H10F6N4O2S/c19-17(20,21)16(18(22,23)24)11-13(25-12(27-16)10-7-4-8-31-10)28(15(30)26-14(11)29)9-5-2-1-3-6-9/h1-8H,(H,25,27)(H,26,29,30) INCHIAUX=REGWGIFRNOKPGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117579 SCANS=15145 51.02319 6774.0 53.039089 71680.0 64.030991 6672.0 65.038811 3902.0 68.994926 7171.0 69.992737 96000.0 77.038658 4383.0 77.753326 4026.0 79.041893 27681.0 81.033409 5707.0 91.041634 19544.0 92.025864 30660.0 92.049522 60022.0 93.056442 3445.0 95.036346 5334.0 95.049263 31184.0 104.0494 3768.0 104.289261 5067.0 105.044998 5105.0 106.052101 6506.0 107.036163 6669.0 110.005814 218691.0 111.030899 4290.0 119.036247 4668.0 119.060226 19022.0 120.044258 329644.0 125.046707 3935.0 127.041191 32338.0 128.049469 5725.0 129.04454 8797.0 130.05249 55039.0 131.036285 3688.0 132.043152 3773.0 134.046906 14719.0 135.031479 4960.0 137.046127 4410.0 141.044449 26320.0 142.052475 6006.0 145.039474 413450.0 146.023148 3570.0 146.552872 3676.0 147.054947 5880.0 148.042206 5936.0 153.01091 6045.0 154.052231 7372.0 158.047928 32196.0 160.042816 14596.0 162.042053 24622.0 167.008453 18078.0 169.039444 94941.0 170.046722 7087.0 172.042831 5464.0 176.031387 3952.0 186.04187 23932.0 187.049789 23993.0 190.007523 8722.0 191.040146 4529.0 192.046341 6621.0 193.001022 36745.0 194.040939 99761.0 196.036026 14403.0 199.679871 3537.0 201.029205 4553.0 211.047043 22090.0 212.03064 6151.0 213.007721 234378.0 216.041183 4593.0 219.038727 5273.0 220.043991 88915.0 222.035736 1731645.0 226.028 4967.0 232.985413 5030.0 235.031067 8402.0 235.055695 17438.0 237.046494 27944.0 239.042267 28568.0 241.038132 48962.0 246.033096 16593.0 252.033493 253316.0 252.05574 9338.0 261.044342 49228.0 262.043457 6611.0 263.05072 18902.0 264.039673 4033.0 265.022156 6318.0 266.039642 50615.0 269.032837 104663.0 271.232086 3493.0 272.01001 5431.0 275.038422 4704.0 276.046265 4706.0 277.025879 6420.0 277.054688 57124.0 278.062073 31219.0 280.054565 30350.0 281.041656 35151.0 284.062439 7002.0 289.038788 275998.0 295.04071 4880.0 296.061981 53531.0 297.060699 39493.0 300.039398 15319.0 303.037048 6979.0 307.043427 5668.0 308.032959 4543.0 309.036438 162268.0 310.049103 22119.0 313.030365 5715.0 323.039215 48122.0 324.047638 48309.0 324.892456 4131.0 327.508759 5191.0 328.034271 564918.0 329.042114 2403497.0 332.043823 65469.0 335.023407 36754.0 343.045471 34532.0 344.051453 28037.0 348.040039 89428.0 349.045776 5305.0 351.034912 18293.0 371.040527 6299.0 372.049011 24456.0 378.030701 6031.0 391.046143 5142.0 403.865845 4134.0 404.038757 4303.0 418.043427 189241.0 441.038544 4522.0 461.049316 4028133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117580 PEPMASS=483.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1-phenyl-7-(2-thienyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccccc1)NC(c1cccs1)=NC2(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C18H10F6N4O2S/c19-17(20,21)16(18(22,23)24)11-13(25-12(27-16)10-7-4-8-31-10)28(15(30)26-14(11)29)9-5-2-1-3-6-9/h1-8H,(H,25,27)(H,26,29,30) INCHIAUX=REGWGIFRNOKPGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117580 SCANS=15146 61.4879 2776.0 65.211258 2378.0 82.406883 2928.0 84.080811 5301.0 92.387817 3464.0 98.299797 2422.0 259.838348 2275.0 277.305481 3055.0 315.073425 2473.0 483.031464 266073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117581 PEPMASS=315.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,6-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(F)cccc1F INCHI=InChI=1S/C18H16F2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=UCHOEDRDLQLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117581 SCANS=15147 55.934872 12632.0 57.07032 13798.0 64.550056 3061.0 72.937309 4422.0 74.256233 2906.0 80.444267 3455.0 89.699768 3830.0 91.05423 19854.0 104.049202 3417.0 114.670937 3336.0 115.054413 28098.0 116.062271 5127.0 117.057182 43446.0 117.069809 94047.0 118.064949 3802.0 120.275681 3588.0 126.35614 2989.0 129.069946 7245.0 130.065109 66179.0 131.074432 5715.0 131.085358 73071.0 131.095993 6209.0 132.080353 14307.0 141.014648 120371.0 141.06955 55148.0 141.291367 3054.0 142.017853 5372.0 142.065033 6627.0 143.072906 1222986.0 145.895355 3127.0 156.080978 12587.0 157.088135 36930.0 157.579163 3361.0 158.096375 7856733.0 158.614639 4505.0 184.056625 57940.0 298.102722 4167.0 315.129578 333383.0 337.603607 4163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117582 PEPMASS=337.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,6-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(F)cccc1F INCHI=InChI=1S/C18H16F2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=UCHOEDRDLQLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117582 SCANS=15148 53.361931 2316.0 70.886429 2263.0 73.946747 3502.0 80.613121 2641.0 81.653488 2557.0 84.959961 4038.0 104.275047 2839.0 120.329697 2705.0 132.661942 2546.0 253.86496 2799.0 337.111572 2421664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117583 PEPMASS=313.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,6-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(F)cccc1F INCHI=InChI=1S/C18H16F2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=UCHOEDRDLQLUBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117583 SCANS=15149 52.192799 2092.0 56.82687 2610.0 60.541771 2438.0 61.98793 3388.0 68.995399 3978.0 85.042084 2184.0 92.386208 2131.0 92.995583 51396.0 93.014473 62464.0 104.454536 2363.0 113.020813 177551.0 130.992615 4930.0 142.991852 2497.0 176.448425 2215.0 199.088684 19970.0 216.990112 3866.0 242.986176 58970.0 244.983734 2897.0 292.983276 96276.0 312.989746 53021.0 313.113922 31260.0 313.202881 9376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117584 PEPMASS=430.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H19N5O2S/c1-14-8-10-17(11-9-14)28-20-19(21(29)25-13-24-20)27-23(28)31-12-18-15(2)30-22(26-18)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=VDEOAKXYARPZEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117584 SCANS=15150 53.039082 15209.0 59.049751 3606.0 69.033791 331883.0 69.974937 6993.0 70.986511 3276.0 77.038818 6877.0 91.054253 4356.0 95.049049 3794.0 103.054153 17174.0 104.049332 4386794.0 105.033257 63279.0 122.059937 15855.0 139.991013 7581.0 143.060013 15442.0 145.076141 17236.0 167.001938 64069.0 172.075394 5971287.0 187.032074 33417.0 209.926727 6321.0 211.198807 3536.0 213.101074 24257.0 215.027252 45932.0 232.053421 27326.0 232.133087 5131.0 233.036789 3525.0 242.037689 4834.0 259.06424 822424.0 430.132019 997646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117585 PEPMASS=452.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H19N5O2S/c1-14-8-10-17(11-9-14)28-20-19(21(29)25-13-24-20)27-23(28)31-12-18-15(2)30-22(26-18)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=VDEOAKXYARPZEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117585 SCANS=15151 58.217281 3043.0 69.033783 43641.0 73.942574 2863.0 81.902046 2543.0 82.967033 2582.0 104.049393 524569.0 122.059677 2646.0 172.0755 393439.0 200.000336 3253.0 279.030487 125504.0 279.065704 4288.0 280.037964 37997.0 281.046051 99687.0 333.854584 3276.0 452.11441 2069457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117586 PEPMASS=428.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H19N5O2S/c1-14-8-10-17(11-9-14)28-20-19(21(29)25-13-24-20)27-23(28)31-12-18-15(2)30-22(26-18)16-6-4-3-5-7-16/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=VDEOAKXYARPZEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117586 SCANS=15152 59.621849 2401.0 65.014236 6241.0 92.025436 3914.0 121.851349 2349.0 155.061493 83159.0 156.056595 5078.0 157.987366 2687.0 187.03331 5869.0 197.059357 90373.0 198.067734 24903.0 198.390717 2735.0 225.078232 86812.0 228.023697 20045.0 254.990005 4040.0 255.034622 279438.0 256.042542 1087277.0 257.050232 162606.0 266.996704 3135.0 291.883453 10286.0 294.869781 3918.0 305.352112 2819.0 343.984222 10975.0 428.118652 123052.0 493.920959 2871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117587 PEPMASS=408.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzothiazol-2-yl-7-hydroxy-8-[(4-methylpiperazinyl)methyl]chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1 INCHI=InChI=1S/C22H21N3O3S/c1-24-8-10-25(11-9-24)13-16-18(26)7-6-14-12-15(22(27)28-20(14)16)21-23-17-4-2-3-5-19(17)29-21/h2-7,12,26H,8-11,13H2,1H3 INCHIAUX=ZEXHOJSTSDCKLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117587 SCANS=15153 56.049992 64465.0 58.065639 1529636.0 63.336109 4222.0 67.264717 4091.0 70.065521 148210.0 72.081306 22365.0 73.94915 5028.0 82.065353 4179.0 84.068512 9274.0 84.0811 27902.0 89.038727 8310.0 99.091797 538052.0 101.107399 11367781.0 101.371483 6036.0 108.776863 4560.0 109.010841 6278.0 113.10762 5183.0 117.033386 15756.0 136.022171 40866.0 143.215103 4321.0 145.028503 49112.0 180.011337 102314.0 180.081131 5014.0 198.037689 33148.0 212.05307 40735.0 219.069778 4795.0 220.076874 4861.0 223.044739 143316.0 224.032806 8998.0 224.052673 351604.0 226.031937 1793026.0 234.037003 7746.0 235.04509 7454.0 236.052841 148792.0 238.033539 7633.0 247.043793 6264.0 251.040329 50137.0 252.047577 452969.0 254.027084 97642.0 262.031311 17686.0 263.039917 218522.0 264.04776 105420.0 275.056152 5568.0 279.034912 232713.0 280.04248 1547794.0 298.052612 5232.0 307.025116 4447.0 308.037262 5339089.0 310.051392 5677.0 408.137329 1408400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117588 PEPMASS=204.572 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-benzothiazol-2-yl-7-hydroxy-8-[(4-methylpiperazinyl)methyl]chromen-2-one CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1 INCHI=InChI=1S/C22H21N3O3S/c1-24-8-10-25(11-9-24)13-16-18(26)7-6-14-12-15(22(27)28-20(14)16)21-23-17-4-2-3-5-19(17)29-21/h2-7,12,26H,8-11,13H2,1H3 INCHIAUX=ZEXHOJSTSDCKLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117588 SCANS=15154 54.336021 2786.0 55.54446 2967.0 55.977711 3166.0 56.04998 27312.0 57.876301 3310.0 58.065689 912215.0 59.068989 15798.0 68.584663 3440.0 70.065567 41491.0 72.081253 13904.0 84.069054 3740.0 84.081146 12569.0 84.960213 33127.0 99.091858 253064.0 100.094971 3769.0 101.107452 6188924.0 101.370003 3580.0 102.104393 15826.0 102.110809 156730.0 109.011047 15137.0 117.033234 5822.0 136.021851 19305.0 137.024597 3367.0 145.028214 14724.0 145.654984 3200.0 180.011993 18871.0 180.983673 5370.0 197.028915 46097.0 198.037415 129724.0 199.039566 6688.0 208.517288 6163.0 208.53624 5518.0 210.037781 7022.0 212.05246 51016.0 223.044907 131908.0 224.052673 253134.0 225.056396 15687.0 226.03212 2364040.0 227.035339 173727.0 227.060638 6415.0 234.037628 14726.0 236.052979 145840.0 237.055878 7155.0 238.034271 4045.0 247.042984 5803.0 251.040619 5861.0 252.047989 112831.0 253.049911 7630.0 254.026901 120611.0 255.030029 7346.0 262.032562 16964.0 263.040039 250349.0 264.046875 115337.0 265.052521 5994.0 275.059204 5694.0 280.042664 450218.0 281.046417 43011.0 298.054688 4886.0 303.188171 3410.0 306.6474 4068.0 308.037415 3837304.0 309.040344 387469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117589 PEPMASS=406.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-benzothiazol-2-yl-7-hydroxy-8-[(4-methylpiperazinyl)methyl]chromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1 INCHI=InChI=1S/C22H21N3O3S/c1-24-8-10-25(11-9-24)13-16-18(26)7-6-14-12-15(22(27)28-20(14)16)21-23-17-4-2-3-5-19(17)29-21/h2-7,12,26H,8-11,13H2,1H3 INCHIAUX=ZEXHOJSTSDCKLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117589 SCANS=15155 60.54464 3365.0 72.084351 3036.0 73.959976 2788.0 96.128807 2480.0 99.056297 15613.0 101.439499 2221.0 164.306427 2272.0 167.666061 2480.0 174.001846 4006.0 192.360291 2787.0 194.94455 2627.0 222.040726 3113.0 228.013214 5053.0 241.020599 5021.0 250.033142 48504.0 254.027969 13369.0 278.028015 119882.0 279.035248 40204.0 283.028473 2991.0 287.524719 2796.0 306.022949 158592.0 307.030731 228360.0 308.040741 22266.0 311.02594 57656.0 339.020599 300696.0 346.17926 2537.0 406.124115 692547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117590 PEPMASS=664.494 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-{[(6-azabicyclo[4.4.0]dec-2-yl)methyl]oxycarbonyl}-1,2,6,6,10,17,20-heptame thyl-12-oxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OCC5CCCN6CCCCC56)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C42H65NO5/c1-27(44)48-34-15-16-40(6)33(37(34,2)3)14-17-42(8)35(40)32(45)24-29-30-25-39(5,19-18-38(30,4)20-21-41(29,42)7)36(46)47-26-28-12-11-23-43-22-10-9-13-31(28)43/h24,28,30-31,33-35H,9-23,25-26H2,1-8H3 INCHIAUX=AJVXYSXLPADTCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117590 SCANS=15156 53.039261 8494.0 55.018372 12345.0 55.054699 145834.0 56.049889 49106.0 57.033932 8703.0 57.070389 32060.0 58.06559 109429.0 59.04945 6584.0 60.538071 6878.0 64.977928 6568.0 65.039093 24512.0 67.054611 335947.0 67.058693 12023.0 69.03392 26073.0 69.070213 247326.0 70.065392 111918.0 71.049339 9616.0 71.086014 7053.0 77.039017 6595.0 79.054497 253738.0 81.070107 1129862.0 82.0653 56133.0 83.049347 60409.0 83.073334 12638.0 83.085693 139696.0 84.08094 296409.0 85.064941 22893.0 86.046692 5277.0 91.054329 214380.0 93.069939 588622.0 95.049271 138102.0 95.085602 1130147.0 96.080856 181338.0 97.064751 129071.0 97.088707 29507.0 97.101227 107842.0 98.096443 1341557.0 100.930023 5502.0 101.126404 5196.0 103.054077 7915.0 105.069809 665609.0 107.049393 13127.0 107.085426 854536.0 108.080254 8637.0 108.707077 5068.0 109.064873 63675.0 109.101097 589968.0 110.096359 182476.0 111.080513 62728.0 111.10408 10205.0 111.11702 6423.0 117.069717 45854.0 119.085457 971911.0 121.064629 69129.0 121.101097 665719.0 122.096191 60017.0 123.080406 69822.0 123.106071 10191.0 123.116676 272653.0 124.111969 642687.0 125.095993 27584.0 128.062927 5277.0 129.069412 22159.0 131.085373 162622.0 133.064743 27992.0 133.101074 814623.0 135.080383 146242.0 135.116684 617565.0 136.11171 73626.0 137.095901 44001.0 137.119797 197498.0 137.132355 80052.0 137.360992 5757.0 138.126663 6207.0 139.075882 7034.0 139.111542 22242.0 142.077072 7159.0 143.08551 61135.0 144.093216 6787.0 145.064819 10496.0 145.100998 225687.0 146.109009 8938.0 147.080444 152997.0 147.116669 629195.0 148.112442 19534.0 149.095963 133119.0 149.132431 199291.0 150.127625 286503.0 151.110825 21936.0 152.143234 8008133.0 153.127151 28811.0 155.086014 10189.0 156.093353 7377.0 157.100998 195411.0 158.1091 8949.0 159.081116 39027.0 159.116562 276812.0 160.088058 10639.0 160.124496 9557.0 161.096085 252077.0 161.132248 396563.0 163.111511 69923.0 163.147461 52867.0 167.142654 11613.0 168.138153 168949.0 169.101212 29131.0 170.153778 1760252.0 171.08107 6739.0 171.101059 5865.0 171.116577 160707.0 172.12413 53140.0 173.096527 93540.0 173.132202 407663.0 175.111633 309121.0 175.147949 652760.0 177.126694 40582.0 177.163483 64125.0 179.106186 6793.0 179.142975 6343.0 182.110275 5561.0 183.116959 34347.0 184.12413 12211.0 185.095947 25041.0 185.132172 106570.0 186.102844 6342.0 187.111954 80024.0 187.147827 292183.0 189.12796 232487.0 189.163452 1190131.0 191.143677 20048.0 191.178833 61405.0 195.116882 8758.0 197.132309 54421.0 199.111664 23485.0 199.14769 242231.0 201.127747 102601.0 201.163223 111660.0 203.142654 74526.0 203.177765 9164.0 205.157944 7283.0 207.174545 11933.0 209.132263 9082.0 211.147293 43346.0 213.126633 27484.0 213.163193 58363.0 215.143051 116084.0 215.178665 44628.0 217.158493 266758.0 217.194199 8469.0 219.173233 7005.0 223.147644 12332.0 225.163269 26819.0 227.143021 20569.0 227.179062 42161.0 229.157806 51258.0 231.174072 30494.0 235.169067 59159.0 237.163422 8122.0 239.178986 33535.0 241.15831 39813.0 241.194824 30751.0 243.175354 11406.0 243.209869 12803.0 251.179321 9631.0 253.194199 59297.0 255.174301 53295.0 255.209 11004.0 257.187836 20416.0 259.205841 32145.0 265.196533 9871.0 267.176788 5844.0 267.210663 21683.0 269.190277 22026.0 271.204834 153898.0 277.17981 7857.0 281.191132 9996.0 281.223846 7441.0 283.204712 32833.0 285.220184 33789.0 293.22522 10262.0 297.221863 8570.0 311.238098 9013.0 321.221558 8708.0 323.273895 33289.0 325.253998 10727.0 333.254761 8140.0 351.269043 33411.0 386.303192 25976.0 407.327332 20822.0 411.283844 9376.0 414.298065 22405.0 436.281799 5678.0 438.298676 85305.0 452.312531 6839.0 466.329681 11252.0 468.342621 22253.0 574.425537 107392.0 590.455261 27519.0 592.436035 34537.0 602.454895 8488.0 604.47113 290235.0 634.442322 40276.0 649.458435 11331.0 662.475525 86553.0 664.492493 11118443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117591 PEPMASS=686.475 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-{[(6-azabicyclo[4.4.0]dec-2-yl)methyl]oxycarbonyl}-1,2,6,6,10,17,20-heptame thyl-12-oxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OCC5CCCN6CCCCC56)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C42H65NO5/c1-27(44)48-34-15-16-40(6)33(37(34,2)3)14-17-42(8)35(40)32(45)24-29-30-25-39(5,19-18-38(30,4)20-21-41(29,42)7)36(46)47-26-28-12-11-23-43-22-10-9-13-31(28)43/h24,28,30-31,33-35H,9-23,25-26H2,1-8H3 INCHIAUX=AJVXYSXLPADTCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117591 SCANS=15157 50.650669 2808.0 57.802139 2841.0 62.31818 2761.0 95.08548 3990.0 98.096413 11316.0 109.280586 3097.0 118.655067 3997.0 124.111473 3811.0 127.47345 3360.0 137.601349 2833.0 152.14325 141154.0 170.156525 3167.0 191.214951 2944.0 289.32547 3441.0 300.010437 2921.0 307.283325 3240.0 393.693512 3534.0 626.461426 4573.0 686.47467 599536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117592 PEPMASS=297.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-3-hydroxy-7-methylchromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3cc(C)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C18H16O4/c1-3-21-13-7-5-12(6-8-13)18-17(20)16(19)14-9-4-11(2)10-15(14)22-18/h4-10,20H,3H2,1-2H3 INCHIAUX=AXYJXSKPTBZVAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117592 SCANS=15158 52.404259 2919.0 53.326969 2713.0 55.018261 4000.0 59.961311 3267.0 65.038902 28889.0 66.750412 2984.0 67.054581 15661.0 69.070328 12267.0 71.846428 2493.0 74.244087 3025.0 79.054443 19298.0 81.069923 3212.0 82.6987 2713.0 83.085953 2871.0 84.9599 6450.0 91.054291 56201.0 95.04908 5532.0 103.054138 11684.0 105.033493 40864.0 107.049057 39775.0 107.08477 4036.0 109.064667 20368.0 109.100967 15216.0 119.038651 3173.0 119.049057 388981.0 121.028313 404064.0 123.116318 3182.0 131.049255 3957.0 133.028488 35624.0 134.035583 3062.0 135.0439 459250.0 137.096222 5001.0 142.077667 4177.0 144.923172 3167.0 145.064514 5792.0 147.043793 235924.0 149.023239 19210.0 149.059311 19770.0 149.132385 3087.0 152.047073 11181.0 152.062149 28580.0 153.069489 4084.0 154.078445 5965.0 157.065369 4069.0 157.100967 12226.0 165.054306 63671.0 165.069962 19642.0 166.077545 12941.0 167.085297 92887.0 169.064423 3785.0 170.073273 4592.0 171.07962 3444.0 177.068909 10055.0 178.077103 13309.0 179.085815 24648.0 181.064484 14099.0 182.072067 23609.0 183.080643 12968.0 184.08992 4550.0 185.095886 43390.0 194.072678 4665.0 195.0802 189586.0 197.060349 25401.0 198.067093 41536.0 199.073746 4874.0 210.066788 6499.0 211.074951 55200.0 212.082672 98390.0 213.090912 94425.0 223.052216 3083.0 223.075104 90954.0 224.082733 5000.0 225.090622 13180.0 226.062225 5011.0 239.069672 15846.0 240.077621 269367.0 241.085678 138410.0 251.06987 59789.0 253.048599 5794.0 254.057114 13494.0 266.997589 3502.0 267.065277 3940.0 268.072418 154692.0 268.104431 5193.0 269.080322 2638060.0 279.231567 15689.0 297.111511 3377451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117593 PEPMASS=330.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(phenylsulfonyl)-1-(2-1,2,3,4-tetrahydroisoquinolyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C18H19NO3S/c20-18(11-13-23(21,22)17-8-2-1-3-9-17)19-12-10-15-6-4-5-7-16(15)14-19/h1-9H,10-14H2 INCHIAUX=XNVNIFAUEIKIOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117593 SCANS=15159 50.015709 4469.0 53.039101 18296.0 55.018318 92738.0 55.02124 5399.0 58.39658 3521.0 60.200409 3339.0 65.20977 3493.0 66.440567 4448.0 68.97979 6912.0 70.83445 2977.0 71.243507 3127.0 77.039284 15924.0 79.054237 3539.0 81.033653 62529.0 82.408783 3680.0 91.054253 23652.0 93.069878 7863.0 95.049187 8471.0 97.010643 924561.0 98.984329 3291.0 105.069778 524721.0 107.084991 13790.0 115.054176 38450.0 117.056503 8218.0 117.058617 9130.0 117.06971 283137.0 118.064827 5017.0 119.072327 24459.0 125.005417 4659475.0 125.368797 3513.0 127.021019 4326.0 130.064926 17795.0 131.074692 3860.0 131.085266 23167.0 132.080627 284187.0 134.096237 4302586.0 135.0802 8014.0 142.064682 24363.0 143.085526 3500.0 159.080566 8112.0 160.0755 133004.0 160.112152 7145.0 171.010193 14979.0 186.0905 6122.0 188.106674 2315216.0 197.026428 231955.0 197.044189 4719.0 206.241013 3677.0 215.037079 5638.0 263.359375 4082.0 316.512268 3643.0 330.11499 2978262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117594 PEPMASS=352.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(phenylsulfonyl)-1-(2-1,2,3,4-tetrahydroisoquinolyl)propan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C18H19NO3S/c20-18(11-13-23(21,22)17-8-2-1-3-9-17)19-12-10-15-6-4-5-7-16(15)14-19/h1-9H,10-14H2 INCHIAUX=XNVNIFAUEIKIOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117594 SCANS=15160 54.32991 2390.0 60.02766 2456.0 64.447441 2576.0 82.410797 3003.0 160.075272 15761.0 161.447784 2718.0 188.106369 10121.0 210.08989 18987.0 234.504044 2878.0 257.55014 2681.0 279.854523 2374.0 352.097015 2947331.0 370.10556 3138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117595 PEPMASS=340.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Piperlongumine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC INCHI=InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ INCHIAUX=VABYUUZNAVQNPG-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117595 SCANS=15161 84.959267 2603.0 90.074852 2263.0 118.626999 2609.0 120.041397 4512.0 147.306442 2341.0 152.180191 2791.0 173.763138 2175.0 175.062241 2262.0 239.731674 3057.0 340.115051 1259929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117596 PEPMASS=318.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Piperlongumine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC INCHI=InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+ INCHIAUX=VABYUUZNAVQNPG-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117596 SCANS=15162 67.054848 2953.0 73.941704 3637.0 78.046799 4915.0 79.054482 25373.0 82.383827 3998.0 84.959839 4364.0 90.046631 3766.0 91.054337 45609.0 92.062393 3388.0 94.439682 2762.0 98.060043 39104.0 102.046204 28904.0 103.0541 27834.0 104.061981 19670.0 104.268837 3862.0 105.034042 6539.0 105.069557 21710.0 107.049278 28786.0 107.573479 3123.0 118.041298 27657.0 119.049202 90302.0 120.056938 6285.0 121.029358 2875.0 121.064537 20895.0 122.072388 11243.0 130.04126 96892.0 131.049133 32509.0 132.0569 34647.0 133.028549 14644.0 133.064835 51612.0 133.822479 3493.0 134.072006 5499.0 135.0439 117277.0 136.191254 3750.0 144.057907 3264.0 145.02858 12924.0 146.036499 12378.0 147.043991 329493.0 148.051712 42760.0 149.059647 66405.0 150.067535 46560.0 157.040222 3556.0 158.036163 4651.0 159.006714 3609.0 159.044037 18903.0 160.05188 84656.0 161.023422 6422.0 161.059692 95717.0 161.074203 5823.0 162.067459 405105.0 163.038864 407964.0 163.074966 79377.0 165.08992 4313.0 167.070374 5948.0 172.050949 3816.0 173.022827 3122.0 174.031311 41687.0 175.025772 4598.0 175.03891 298179.0 176.046814 117886.0 177.054535 103703.0 178.062363 459594.0 188.046661 60587.0 189.054459 72726.0 190.062363 1103630.0 191.033829 325168.0 191.068909 66891.0 192.04126 22826.0 193.085861 645296.0 205.049347 21308.0 206.057297 378784.0 212.006104 3919.0 220.230545 3194.0 220.611954 3474.0 221.08075 3276545.0 234.952194 4271.0 294.919067 5577.0 294.953644 9468.0 303.103882 3031.0 318.13147 13650.0 318.278351 5827.0 323.472748 3382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117597 PEPMASS=271.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO3/c16-13-4-2-1-3-11(13)12-7-9-5-6-10(17)8-14(9)19-15(12)18/h1-8,17H INCHIAUX=BGMJHLCMSVMDLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117597 SCANS=15163 60.419102 12712.0 67.103157 14998.0 67.731911 12178.0 71.385498 13985.0 73.96244 14293.0 79.690208 12899.0 110.776581 13468.0 113.455299 13864.0 136.227921 12985.0 179.050171 33673.0 191.050095 99025.0 197.060532 91274.0 199.032288 117277.0 207.044724 82282.0 209.676102 31266.0 227.027023 52967.0 235.039825 386518.0 243.02179 492312.0 269.854095 19583.0 270.007202 19776.0 271.016693 42882828.0 272.187103 18836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117598 PEPMASS=273.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO3/c16-13-4-2-1-3-11(13)12-7-9-5-6-10(17)8-14(9)19-15(12)18/h1-8,17H INCHIAUX=BGMJHLCMSVMDLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117598 SCANS=15164 55.018318 4921.0 55.422741 2783.0 68.997177 3568.0 73.949638 2897.0 104.279587 3655.0 148.43663 2711.0 152.062088 15265.0 153.069534 84880.0 154.077225 33348.0 165.069565 87240.0 166.077438 64819.0 168.056839 6466.0 175.030975 6095.0 176.062363 5564.0 181.064362 412563.0 182.072235 934171.0 185.394211 3202.0 186.926361 2708.0 189.047531 3053.0 194.072311 116896.0 199.030609 51089.0 199.074844 6727.0 209.056488 9793.0 210.067062 843632.0 215.025803 6793.0 217.040985 931927.0 227.034805 3033.0 229.040741 5973.0 237.053864 120502.0 237.079346 5201.0 238.061615 126480.0 245.035568 15543.0 273.030457 1965158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117599 PEPMASS=295.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO3/c16-13-4-2-1-3-11(13)12-7-9-5-6-10(17)8-14(9)19-15(12)18/h1-8,17H INCHIAUX=BGMJHLCMSVMDLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117599 SCANS=15165 51.94231 2356.0 64.977547 2208.0 90.976692 23948.0 137.094971 2581.0 137.599106 2342.0 158.963867 10470.0 242.999115 2374.0 295.012543 152318.0 295.114166 5504.0 295.148682 2629.0 309.346863 2375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117600 PEPMASS=543.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO3/c16-13-4-2-1-3-11(13)12-7-9-5-6-10(17)8-14(9)19-15(12)18/h1-8,17H INCHIAUX=BGMJHLCMSVMDLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117600 SCANS=15166 50.427101 2137.0 51.593781 2194.0 87.365334 2866.0 88.071823 2404.0 89.404411 2326.0 95.196587 2760.0 104.293404 2985.0 109.553558 2575.0 133.221619 3240.0 271.016693 74598.0 285.715485 2776.0 299.908142 2676.0 332.450348 2964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117601 PEPMASS=411.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-6-(acetyloxymethyl)-2-prop-2-enyloxy-2H-3,4,5,6-tetrahydropyra n-3-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h6,13-17H,1,7-8H2,2-5H3 INCHIAUX=CRUHDGOVWKFJBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117601 SCANS=15167 61.941059 2293.0 67.004646 2071.0 73.936951 2797.0 81.033302 4047.0 89.520866 2676.0 100.589394 2667.0 109.028183 4817.0 118.629807 2529.0 130.009048 2856.0 157.938705 3031.0 272.765167 2323.0 351.106842 17503.0 351.146973 2403.0 411.12558 93252.0 451.23938 2865.0 776.483826 2613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117602 PEPMASS=406.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-6-(acetyloxymethyl)-2-prop-2-enyloxy-2H-3,4,5,6-tetrahydropyra n-3-yl acetate CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C17H24O10/c1-6-7-22-17-16(26-12(5)21)15(25-11(4)20)14(24-10(3)19)13(27-17)8-23-9(2)18/h6,13-17H,1,7-8H2,2-5H3 INCHIAUX=CRUHDGOVWKFJBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117602 SCANS=15168 53.03904 18276.0 62.212212 2363.0 77.008308 2649.0 79.835136 2835.0 81.033813 150765.0 81.944366 2563.0 97.021423 4014.0 97.028503 103293.0 99.044113 3842.0 104.269783 3273.0 109.028481 701751.0 112.918228 3217.0 127.03894 237766.0 139.039139 28352.0 169.049484 211195.0 170.048401 2466.0 211.059647 21432.0 211.746506 2386.0 242.6147 2374.0 249.72316 2853.0 271.080505 3844.0 331.102509 16349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117603 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=paraxanthine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc2ncn(C)c2c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117603 SCANS=15169 55.029781 3948058.0 67.029701 1628261.0 68.335907 222939.0 69.045387 3793534.0 96.056099 5875790.0 97.039864 997074.0 124.050743 128474928.0 142.061127 27904896.0 152.119034 233675.0 158.138519 220911.0 163.061981 909194.0 181.071976 142257584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117604 PEPMASS=828.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=josamycin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 INCHIAUX=XJSFLOJWULLJQS-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117604 SCANS=15170 58.029221 207424.0 58.065559 4623245.0 59.049568 1486454.0 61.028709 113537.0 65.038971 539573.0 66.046783 298790.0 67.054672 320375.0 68.049744 107692.0 69.033882 647948.0 70.065483 825044.0 71.01297 294567.0 71.049316 237894.0 71.07328 303981.0 71.085777 133842.0 72.044579 61587.0 72.081108 1017952.0 73.052528 3365865.0 74.096573 39743.0 77.0392 28969.0 79.054466 8515242.0 81.033737 3619546.0 81.070099 10766650.0 82.065536 184111.0 83.049332 29325902.0 84.043648 30666.0 84.080902 1489307.0 85.028549 1428570.0 85.064949 10323728.0 85.088577 110945.0 86.060226 1021323.0 86.096298 315941.0 87.044167 2718661.0 87.067917 151842.0 88.075813 15719911.0 91.05423 498429.0 93.069603 237163.0 94.041077 109428.0 94.064583 34686.0 95.048866 174031.0 95.085274 117274.0 96.080673 115897.0 97.064796 133825.0 98.05983 345423.0 98.096397 4707899.0 99.043404 38080.0 99.068062 40278.0 99.08065 212392.0 100.075607 2109049.0 101.059486 159929.0 101.083473 1065396.0 102.091217 150999.0 103.07505 625603.0 105.069809 243639.0 107.048286 50663.0 107.085426 48543.0 108.057861 34055.0 108.763847 28866.0 108.771553 97314.0 109.064743 94884696.0 109.358833 115354.0 109.366982 34475.0 111.043892 110649.0 112.075813 328369.0 113.08255 77354.0 114.091263 2752979.0 115.098961 1259948.0 116.070442 3617389.0 116.106987 250807.0 119.085342 160753.0 123.081047 40198.0 126.091621 374632.0 127.075157 709973.0 127.098488 57831.0 128.106735 147601.0 129.053909 201082.0 129.070267 43231.0 130.085281 194233.0 131.085068 128635.0 132.101868 1616469.0 133.100876 110098.0 138.091507 97114.0 143.032959 30808.0 143.084869 120765.0 143.105865 93897.0 144.101929 53626.0 145.101669 57460.0 147.080795 40624.0 147.116409 125889.0 155.084045 57337.0 156.101791 2654549.0 157.101135 105921.0 158.117569 273762.0 159.116211 40924.0 161.094345 29600.0 169.100784 61181.0 172.096634 221880.0 173.520721 41433.0 174.11232 43774340.0 174.707458 47331.0 175.060043 41214.0 175.074265 30895.0 175.113678 33445.0 180.094986 38097.0 181.100311 27726.0 183.115814 96642.0 185.117004 856218.0 185.132385 97315.0 187.14798 159974.0 192.12207 278366.0 195.116318 49879.0 197.132095 39206.0 211.109756 41187.0 211.13205 918237.0 215.142838 36870.0 221.132614 147562.0 229.143066 15447923.0 235.147171 42612.0 239.14447 53525.0 253.157776 51001.0 255.137527 104266.0 271.167572 38379.0 281.154114 312066.0 287.164886 37120.0 299.163605 388491.0 313.179565 138971.0 316.210754 188905.0 317.173309 33876.0 331.190399 274038.0 341.17337 41452.0 359.183868 48442.0 360.235931 267325.0 373.199951 239311.0 391.21106 911341.0 402.247589 1852497.0 409.22226 521809.0 522.312256 24351.0 540.319458 26288.0 582.326111 1718611.0 598.32019 309471.0 600.336731 7839862.0 810.453125 41756.0 828.472656 14984767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117605 PEPMASS=850.456 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=josamycin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 INCHIAUX=XJSFLOJWULLJQS-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117605 SCANS=15171 59.04953 28265.0 67.054604 43731.0 68.049927 10233.0 69.033791 24795.0 69.290047 4925.0 70.065483 52890.0 71.013138 6669.0 71.04953 10474.0 71.073318 51520.0 72.0811 293573.0 73.052513 151348.0 74.06031 7117.0 74.403999 5343.0 77.612579 5432.0 79.054527 141188.0 81.033737 63502.0 81.070107 237478.0 82.065018 9159.0 83.010597 11560.0 83.049347 555541.0 84.081093 75600.0 85.028587 130285.0 85.06501 325163.0 85.0709 12120.0 85.088913 46230.0 86.060349 42205.0 86.096573 89451.0 87.044167 58995.0 87.068199 7307.0 88.075829 655587.0 91.054314 31810.0 92.362663 6072.0 93.069839 40647.0 95.048927 8412.0 95.085541 34398.0 96.080658 11349.0 97.064941 8676.0 98.060097 20370.0 98.096443 352042.0 99.080528 6647.0 100.075867 72566.0 101.059883 7186.0 101.083572 31132.0 102.091171 8070.0 103.075317 20276.0 104.267326 6813.0 105.070023 48797.0 107.084938 12717.0 109.064774 1410863.0 111.043556 9672.0 112.07563 22942.0 113.059883 9592.0 113.083366 6455.0 114.091278 346591.0 115.099289 36995.0 116.070374 127287.0 118.630913 6183.0 119.085831 28052.0 122.057709 23804.0 123.079788 6144.0 125.059624 5807.0 126.091522 11323.0 127.075081 21647.0 128.106964 25879.0 129.054504 7332.0 129.069763 5394.0 130.086853 7993.0 131.085541 24288.0 132.101974 30199.0 133.101639 6605.0 135.080521 5693.0 136.073105 7906.0 138.09111 12140.0 142.07666 6398.0 143.085281 21604.0 145.101013 6533.0 147.079865 5363.0 149.058228 8761.0 151.072952 45330.0 153.051865 7241.0 154.083572 5135.0 155.085373 7962.0 156.101807 152757.0 161.096863 4837.0 163.074066 6221.0 169.045898 5211.0 169.101929 6968.0 171.117493 5371.0 174.112595 103640.0 186.888626 5032.0 196.094543 30176.0 205.121017 5853.0 223.131454 6904.0 227.052292 9838.0 251.125076 76271.0 267.084137 28514.0 269.136139 6159.0 273.147064 26429.0 297.179535 5309.0 301.178345 8588.0 308.935944 4936.0 309.170319 6823.0 327.146729 5910.0 327.189972 15087.0 329.172821 22674.0 339.157593 12410.0 341.170349 17154.0 345.20517 9486.0 353.171936 7229.0 357.165283 8322.0 367.173645 11524.0 371.1828 72598.0 373.15625 6995.0 373.203827 6312.0 389.193542 105404.0 401.193359 7861.0 413.195953 7106.0 431.204254 190575.0 434.965332 5070.0 449.213654 162046.0 499.229919 6086.0 503.231995 7968.0 517.242432 10978.0 518.309143 8009.0 544.288269 11690.0 559.25293 11454.0 562.296448 49508.0 577.261047 12436.0 604.309631 89305.0 622.318848 82577.0 748.38385 27781.0 790.43811 24320.0 805.40564 9695.0 844.087097 7724.0 850.455261 11228802.0 856.902527 8647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117606 PEPMASS=872.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=josamycin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 INCHIAUX=XJSFLOJWULLJQS-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117606 SCANS=15172 71.013443 40442.0 72.48246 3904.0 73.029266 27059.0 77.314758 4110.0 81.034363 7955.0 83.050301 15813.0 85.029381 6875.0 92.377167 5175.0 99.044937 43526.0 99.325073 4078.0 101.060791 280820.0 104.284637 4798.0 105.019119 49419.0 113.060852 38656.0 115.076347 120280.0 115.084824 4872.0 117.056007 5875.0 121.03038 4763.0 121.06591 5463.0 126.092216 5747.0 127.040382 40698.0 127.076439 421170.0 129.08107 11008.0 129.092072 309528.0 134.248505 4120.0 139.07637 67763.0 143.071671 5861.0 154.087723 30644.0 157.08696 674533.0 159.217422 4195.0 161.082443 5537.0 172.098038 71831.0 183.102707 89168.0 201.113403 156140.0 208.907135 8525.0 208.928085 4254.0 231.006119 4823.0 245.139465 40875.0 315.161499 5874.0 332.165314 5502.0 345.77774 4177.0 347.186249 112864.0 682.380554 48040.0 765.205444 4714.0 766.440369 135258.0 812.432434 6027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117607 PEPMASS=862.436 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=josamycin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O INCHI=InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1 INCHIAUX=XJSFLOJWULLJQS-NGVXBBESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117607 SCANS=15173 66.741531 3690.0 82.396233 3257.0 85.335457 3286.0 92.374283 3923.0 95.12719 3795.0 107.42424 3169.0 125.749931 3072.0 187.163879 4429.0 215.18576 3725.0 508.736206 3634.0 715.388367 3936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117608 PEPMASS=311.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-fluoroindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)C(=O)c2c[nH]c3cc(F)ccc23)cc1 INCHI=InChI=1S/C17H13FN2O3/c1-23-12-5-3-11(4-6-12)20-17(22)16(21)14-9-19-15-8-10(18)2-7-13(14)15/h2-9,19H,1H3,(H,20,22) INCHIAUX=LJHJFWIXYMUJEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117608 SCANS=15174 73.967178 3328.0 83.214973 3258.0 104.305138 4634.0 107.037666 140933.0 114.03511 6016.0 118.966263 13365.0 131.824341 3527.0 133.033844 4294.0 133.933578 17387.0 134.041153 8159015.0 134.155014 6196.0 146.961014 191117.0 148.954651 3196.0 149.027649 5338.0 162.036087 19679.0 174.955978 219937.0 183.013031 4372.0 210.097351 4969.0 242.943451 27353.0 248.047379 3105.0 270.981079 4588.0 290.987244 6807.0 296.059875 62874.0 311.08374 3139036.0 408.825256 4041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117609 PEPMASS=313.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-fluoroindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)C(=O)c2c[nH]c3cc(F)ccc23)cc1 INCHI=InChI=1S/C17H13FN2O3/c1-23-12-5-3-11(4-6-12)20-17(22)16(21)14-9-19-15-8-10(18)2-7-13(14)15/h2-9,19H,1H3,(H,20,22) INCHIAUX=LJHJFWIXYMUJEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117609 SCANS=15175 50.65884 3082.0 73.008873 3878.0 74.096642 3821.0 75.877541 2835.0 83.029427 117322.0 84.959831 15465.0 90.033768 7487.0 91.054291 32296.0 107.028908 73049.0 108.044273 14240.0 110.040047 64884.0 111.024017 81161.0 116.026573 5753.0 119.985046 3158.0 122.060059 41060.0 124.0746 2747.0 129.0345 12309.0 134.040024 296288.0 136.055771 47343.0 136.105728 3143.0 138.034988 32606.0 139.029831 5828.0 149.024429 6521.0 150.034988 53809.0 152.049744 4134.0 162.034943 7990646.0 163.038406 58073.0 167.037704 5039.0 192.910248 5794.0 213.574265 3661.0 231.179611 3374.0 248.900238 5807.0 267.184509 3491.0 268.264404 3587.0 313.098206 14816.0 313.321686 4208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117610 PEPMASS=335.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-fluoroindol-3-yl)-N-(4-methoxyphenyl)-2-oxoacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)C(=O)c2c[nH]c3cc(F)ccc23)cc1 INCHI=InChI=1S/C17H13FN2O3/c1-23-12-5-3-11(4-6-12)20-17(22)16(21)14-9-19-15-8-10(18)2-7-13(14)15/h2-9,19H,1H3,(H,20,22) INCHIAUX=LJHJFWIXYMUJEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117610 SCANS=15176 66.742317 2597.0 71.100998 2128.0 74.208267 2355.0 77.057983 2372.0 82.40081 2905.0 92.37886 2385.0 134.040161 3718.0 135.048203 3605.0 151.754807 2469.0 162.034958 266570.0 163.038757 9717.0 189.036865 3390.0 239.17601 2164.0 294.722198 2593.0 335.080322 191791.0 335.12149 7010.0 335.180664 6611.0 335.218872 99697.0 335.582947 26916.0 347.080963 3002.0 375.073303 27636.0 389.053345 4964.0 398.464325 2682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117611 PEPMASS=337.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-oxo-2-[(4-prop-2-enyloxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1 INCHI=InChI=1S/C20H16O5/c1-3-10-24-15-7-4-13(5-8-15)11-18-19(21)16-12-14(20(22)23-2)6-9-17(16)25-18/h3-9,11-12H,1,10H2,2H3/b18-11- INCHIAUX=AHNXAHUSBYWGKH-WQRHYEAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117611 SCANS=15177 56.027149 2591.0 57.283562 2560.0 58.876049 2693.0 65.03878 15101.0 66.046837 32422.0 67.054611 37617.0 73.96418 2939.0 79.054131 12115.0 84.959747 4008.0 87.6269 3045.0 89.038483 4507.0 90.046303 14041.0 91.054314 37129.0 103.054207 13427.0 105.033417 18478.0 105.069603 17564.0 114.745323 2671.0 115.053841 20914.0 116.062538 3448.0 117.070107 26906.0 118.04126 230643.0 118.669197 3331.0 119.012497 21353.0 119.049088 5482.0 128.062164 5518.0 129.069305 11265.0 131.049393 2973.0 131.085495 6863.0 135.044067 3016.0 136.015671 20734.0 141.06929 5846.0 145.02829 15956.0 145.064575 30381.0 146.606888 2925.0 151.039047 26315.0 153.069244 6128.0 157.990356 3979.0 159.0439 3394.0 159.080231 10027.0 165.003784 2903.0 165.01741 24337.0 165.069687 10787.0 168.056717 15413.0 171.044083 3949.0 178.077484 5024.0 179.033798 143857.0 179.084686 4074.0 181.064423 47081.0 184.051682 11655.0 185.059875 5977.0 189.054184 20772.0 191.034058 4967.0 194.071732 3757.0 195.044495 10207.0 195.07991 4625.0 196.035889 11241.0 196.053116 4738.0 197.05896 16024.0 202.076721 4630.0 203.086151 6237.0 205.048523 40705.0 207.079605 5018.0 208.051758 11173.0 209.059448 86802.0 210.067917 5573.0 211.075195 5491.0 212.047348 5149.0 221.059525 33089.0 223.038788 40116.0 223.075699 4803.0 225.054291 16359.0 229.050201 13729.0 231.081848 10073.0 234.066757 4714.0 235.036926 4395.0 235.075409 6202.0 236.046524 16382.0 237.054276 156178.0 239.069656 77039.0 240.040726 5540.0 240.077927 18417.0 241.050415 4295.0 242.056747 94577.0 244.905212 2832.0 249.054352 6611.0 249.091263 12571.0 251.070129 13742.0 252.076965 7020.0 253.049454 46681.0 254.057419 6891.0 255.065186 55421.0 259.075317 6058.0 262.063171 4755.0 263.069244 22693.0 265.04895 28635.0 267.064789 514564.0 268.039093 13283.0 268.072296 183432.0 269.080811 3701.0 270.051636 18519.0 271.059174 3055.0 277.084473 22933.0 278.093597 5004.0 279.065033 98263.0 281.045807 4534.0 281.079773 5614.0 283.059784 77901.0 295.059875 245932.0 295.095001 13645.0 296.067139 137022.0 297.075623 15804.0 305.080322 14447.0 307.062775 3133.0 308.066132 5997.0 309.11145 25957.0 319.097198 24795.0 321.075134 13231.0 322.081329 5664.0 337.106567 1376520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117612 PEPMASS=336.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-oxo-2-[(4-prop-2-enyloxyphenyl)methylene]benzo[b]furan-5-carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1 INCHI=InChI=1S/C20H16O5/c1-3-10-24-15-7-4-13(5-8-15)11-18-19(21)16-12-14(20(22)23-2)6-9-17(16)25-18/h3-9,11-12H,1,10H2,2H3/b18-11- INCHIAUX=AHNXAHUSBYWGKH-WQRHYEAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117612 SCANS=15178 52.1926 2277.0 60.353802 2053.0 68.220558 2152.0 73.471741 2081.0 84.959778 2636.0 86.269012 2287.0 89.038094 2153.0 96.39772 2665.0 97.637779 2468.0 104.299156 2524.0 131.048965 2384.0 132.056976 27561.0 137.641449 2800.0 145.06517 11970.0 152.061417 4347.0 157.065353 3146.0 167.08493 2924.0 179.033966 33062.0 182.724106 2220.0 185.423355 2594.0 195.082138 2779.0 208.052856 4013.0 235.0392 22896.0 236.047256 11249.0 237.054291 15265.0 239.069946 13687.0 241.193375 2668.0 262.063477 4034.0 263.033386 2520.0 265.050446 4350.0 266.05661 4022.0 267.065063 322738.0 268.036346 43336.0 276.07959 3062.0 277.085175 2800.0 279.06662 2489.0 293.08136 4051.0 294.052429 2884.0 295.059906 551934.0 307.095306 3736.0 308.068848 2746.0 317.08194 7882.0 318.089447 3917.0 319.096161 4484.0 321.075958 22804.0 335.09082 10709.0 336.098755 147032.0 337.106018 2647.0 419.727631 3251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117613 PEPMASS=474.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-20-8-6-5-7-18(20)24-28-19(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)17-11-9-15(2)10-12-17/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=CWMYPKVXRSEIJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117613 SCANS=15179 53.039059 5229.0 54.03426 7966.0 62.00605 3183.0 69.03389 40669.0 69.573158 3985.0 72.49556 3053.0 74.590584 3225.0 75.712891 3498.0 80.049431 20091.0 91.054314 66158.0 93.069298 2992.0 96.044357 54517.0 103.054047 53873.0 104.049294 6277.0 104.275887 4508.0 105.069817 7119.0 107.049217 46282.0 108.44725 3315.0 117.069183 3343.0 119.048828 4575.0 119.085197 8193.0 120.044197 192339.0 121.028526 4113.0 121.064323 28304.0 122.05986 30812.0 128.06192 7961.0 129.070023 24550.0 130.041794 5088.0 131.04895 5731671.0 132.044479 24184.0 145.06424 40300.0 146.058975 5027.0 147.080231 17523.0 148.075256 21874.0 156.057388 8223.0 157.064484 19990.0 159.067627 16383.0 170.096466 12868.0 171.080048 5788.0 172.075256 72063.0 173.059296 56228.0 173.083389 29189.0 174.09082 40021.0 183.066452 11482.0 188.070312 33434.0 198.090851 30705.0 216.101501 2488812.0 226.535187 4758.0 259.063965 14944.0 296.202301 3638.0 301.012299 14980.0 455.334473 4214.0 459.531281 3410.0 474.094177 39737.0 474.158722 354348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117614 PEPMASS=496.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-20-8-6-5-7-18(20)24-28-19(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)17-11-9-15(2)10-12-17/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=CWMYPKVXRSEIJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117614 SCANS=15180 53.038879 4415.0 54.03418 4796.0 66.737892 3745.0 69.033669 16734.0 73.950043 2878.0 80.049561 5282.0 91.054527 32067.0 92.372597 4482.0 96.044472 26341.0 102.628929 3861.0 103.054001 22142.0 104.049278 5287.0 107.049057 16770.0 115.882507 3261.0 118.647018 3750.0 119.085274 4880.0 120.044296 54898.0 121.064339 6986.0 122.059502 15981.0 128.062225 3982.0 129.069763 13754.0 131.049011 2682883.0 132.044449 5897.0 145.064529 14704.0 157.064514 12275.0 159.067719 4935.0 170.057465 4487.0 170.095749 7768.0 172.075638 28125.0 173.059616 28063.0 173.083359 7972.0 174.090866 15317.0 183.067291 4210.0 188.070374 7264.0 198.091232 16994.0 210.051971 114903.0 216.101624 42755.0 279.030334 122259.0 280.03833 54750.0 281.046814 37564.0 437.439728 3237.0 467.100586 31544.0 468.108307 6814.0 473.240051 3507.0 496.140442 2438142.0 505.130676 3744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117615 PEPMASS=472.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-20-8-6-5-7-18(20)24-28-19(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)17-11-9-15(2)10-12-17/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=CWMYPKVXRSEIJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117615 SCANS=15181 53.86282 2582.0 57.975208 88306.0 58.6884 2334.0 58.967361 2357.0 59.043491 2220.0 65.014061 5814.0 82.412613 2918.0 88.208588 3057.0 92.025009 2480.0 106.745491 2286.0 109.765869 2365.0 118.675278 2497.0 128.777695 3045.0 132.667038 2445.0 136.194427 2522.0 153.352219 2868.0 155.061295 64097.0 156.056076 23731.0 187.03392 2700.0 197.059265 65633.0 198.067276 14764.0 208.854187 6981.0 215.555984 2697.0 223.062302 3724.0 225.078308 35795.0 228.023987 37692.0 255.003616 5799.0 255.034683 245577.0 256.04248 482757.0 257.050293 57449.0 259.705994 2594.0 271.732361 2743.0 314.928802 2807.0 402.508636 2773.0 443.409576 2757.0 472.144714 40516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117616 PEPMASS=167.605 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(phenylethyl)(2-piperazinylquinazolin-4-yl)amine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=c1[nH]c(N2CCNCC2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C20H23N5/c1-15(16-7-3-2-4-8-16)22-19-17-9-5-6-10-18(17)23-20(24-19)25-13-11-21-12-14-25/h2-10,15,21H,11-14H2,1H3,(H,22,23,24) INCHIAUX=LOGWGZNWEWFTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117616 SCANS=15182 51.02354 4909.0 55.624901 3338.0 55.934849 6971.0 56.965179 18619.0 57.045029 4804.0 67.935143 5425.0 68.049957 7064.0 69.045029 5333.0 70.065514 976412.0 71.068893 22510.0 71.95237 18270.0 77.038391 32707.0 79.054527 1008840.0 80.057877 36421.0 81.033707 28447.0 84.959908 888803.0 85.963364 36204.0 95.049103 97745.0 102.970261 122388.0 103.054199 737175.0 104.050278 5538.0 104.057732 21104.0 105.06987 13061952.0 106.073097 616166.0 107.060028 32239.0 115.573608 77430.0 117.044762 19457.0 118.065086 7273.0 118.670303 4322.0 119.060722 37579.0 120.981308 36094.0 125.986412 32561.0 126.955551 25474.0 128.582016 4780.0 128.950592 23378.0 129.04393 14859.0 131.06044 99669.0 136.230484 4073.0 140.688766 4266.0 140.950821 8820.0 143.060349 121964.0 143.99614 28500.0 144.055374 358366.0 144.966095 22282.0 145.062103 10565.0 145.075867 322775.0 146.070251 37651.0 146.961609 9199.0 157.995193 4024.0 158.071945 4798.0 160.073898 10635.0 160.086853 67747.0 161.082031 1856929.0 162.066132 191183.0 162.085098 82274.0 170.071182 177568.0 171.075256 6100.0 173.082138 84868.0 177.05423 5187.0 185.08194 180108.0 186.086685 7418.0 187.097656 7601851.0 188.101028 462933.0 196.086105 6925.0 198.090485 7380.0 213.113281 256264.0 214.116302 18325.0 228.123871 17835.0 230.139694 2576303.0 231.142944 200107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117617 PEPMASS=334.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(phenylethyl)(2-piperazinylquinazolin-4-yl)amine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=c1[nH]c(N2CCNCC2)nc2ccccc12)c1ccccc1 INCHI=InChI=1S/C20H23N5/c1-15(16-7-3-2-4-8-16)22-19-17-9-5-6-10-18(17)23-20(24-19)25-13-11-21-12-14-25/h2-10,15,21H,11-14H2,1H3,(H,22,23,24) INCHIAUX=LOGWGZNWEWFTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117617 SCANS=15183 53.03915 7370.0 70.065483 629736.0 77.038887 7567.0 79.054573 163064.0 81.033691 4554.0 84.959953 4601.0 85.076317 7044.0 87.09185 18988.0 95.049248 5786.0 95.280777 3799.0 103.054176 129062.0 105.069847 3599883.0 119.06044 17269.0 123.256653 3451.0 131.06044 47328.0 143.060043 32208.0 144.055298 105373.0 145.063705 7824.0 145.075897 130978.0 146.071655 25830.0 158.072418 5064.0 160.074387 4909.0 160.086929 37350.0 161.082016 1654374.0 162.066147 62568.0 164.218613 3574.0 170.05574 5715.0 170.071274 71093.0 173.082138 44517.0 185.082016 140582.0 186.437576 4260.0 187.097626 5988792.0 196.084885 4524.0 201.099792 4900.0 213.090057 7510.0 213.113297 219154.0 228.124573 19825.0 230.139633 828425.0 265.144684 24834.0 291.161102 34675.0 334.201996 6563399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117618 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O4/c1-13-15(16-7-5-6-8-17(16)23-13)9-10-22-21(24)14-11-18(25-2)20(27-4)19(12-14)26-3/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=VLKOBKMDQICOFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117618 SCANS=15184 50.015579 6338.0 51.023399 8151.0 53.039051 63555.0 55.018391 5398.0 55.054451 4853.0 55.484859 3683.0 65.039017 49974.0 65.749893 3051.0 66.046654 22261.0 67.018242 7171.0 67.05452 27621.0 68.026001 7939.0 68.566788 3668.0 69.033829 18130.0 71.049316 12157.0 75.044273 21082.0 77.038918 3916.0 78.046661 8014.0 79.054497 340571.0 80.062279 3844.0 81.033699 204672.0 81.070107 187989.0 82.041473 5340.0 82.403069 4019.0 83.049316 16035.0 85.028351 20025.0 91.054466 23476.0 92.025787 7402.0 92.381027 4621.0 93.033493 28405.0 94.04126 58671.0 95.042488 4450.0 95.049103 51055.0 96.020363 3819.0 96.056961 166831.0 97.027786 4495.0 98.036102 4883.0 99.043991 13726.0 105.033012 4728.0 105.044724 13322.0 106.041023 4249.0 107.012833 5217.0 107.049057 23175.0 108.056877 66140.0 109.028183 50126.0 109.064751 249349.0 111.04425 11516.0 111.080437 67808.0 113.0233 53545.0 113.059601 48763.0 117.057037 18160.0 117.06955 20032.0 121.028297 40042.0 121.065063 3522.0 122.036079 217601.0 123.043861 21067.0 124.051811 381270.0 125.059387 7831.0 127.038612 15673.0 128.046661 87931.0 129.514664 3729.0 130.064926 22275.0 131.08522 13636.0 135.044464 6727.0 136.220245 3826.0 137.023148 71619.0 138.250015 3398.0 139.075195 600965.0 140.047073 5230.0 141.018036 80311.0 141.05455 3977.0 141.069992 7296.0 143.072708 302448.0 151.038635 69075.0 152.046631 816724.0 153.938644 3479.0 154.06163 11509.0 155.034012 5588.0 156.041473 161179.0 156.080887 4347.0 157.087723 15307.0 157.981201 3473.0 158.096298 2007415.0 162.030319 5073.0 167.034027 5221.0 167.069916 7988.0 171.064667 5327.0 180.04129 7656.0 184.03656 63629.0 185.080795 55042.0 192.065292 4425.0 194.363251 4298.0 195.064987 5599209.0 196.068787 5492.0 197.071075 5314.0 199.893814 3336.0 201.102188 4730.0 212.090897 7208.0 238.10733 15484.0 275.463043 4296.0 296.890198 4159.0 352.153473 14211.0 369.180023 247050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117619 PEPMASS=391.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O4/c1-13-15(16-7-5-6-8-17(16)23-13)9-10-22-21(24)14-11-18(25-2)20(27-4)19(12-14)26-3/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=VLKOBKMDQICOFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117619 SCANS=15185 53.971821 2401.0 65.134819 2594.0 65.608017 2314.0 66.750969 2496.0 74.66021 2641.0 136.217072 2768.0 149.023148 21928.0 187.423599 2824.0 209.203857 5200.0 209.223038 5115.0 238.561539 2797.0 354.664795 2697.0 391.162201 2785896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117620 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O4/c1-13-15(16-7-5-6-8-17(16)23-13)9-10-22-21(24)14-11-18(25-2)20(27-4)19(12-14)26-3/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=VLKOBKMDQICOFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117620 SCANS=15186 50.6665 2154.0 54.43721 2614.0 56.18462 2495.0 56.836842 2642.0 65.002823 2225.0 66.757187 2815.0 95.013657 41267.0 97.029442 3431.0 97.155823 2209.0 104.307411 3517.0 123.008972 5507.0 125.024406 4609.0 125.996277 2943.0 130.066452 21709.0 137.024307 4374.0 137.995193 3982.0 144.082779 4419.0 151.039978 4018.0 153.01889 23018.0 153.054962 3772.0 156.082108 3592.0 164.035828 4838.0 166.015457 3924.0 178.014404 22937.0 179.022186 17217.0 181.037674 5821.0 193.037994 90170.0 194.045853 16026.0 195.054962 5299.0 208.061508 87888.0 210.077286 235208.0 309.125214 4123.0 337.119659 31628.0 344.295135 3030.0 352.142365 62280.0 367.166382 1319185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117621 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O4/c1-13-15(16-7-5-6-8-17(16)23-13)9-10-22-21(24)14-11-18(25-2)20(27-4)19(12-14)26-3/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=VLKOBKMDQICOFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117621 SCANS=15187 64.088287 2240.0 72.728722 2487.0 101.465042 2890.0 116.436028 2073.0 118.683289 2552.0 118.876778 2806.0 130.067139 2388.0 151.586426 2569.0 154.008347 2300.0 193.037582 5588.0 208.062286 14798.0 210.076981 24856.0 211.35112 3626.0 224.041504 2611.0 225.232712 2613.0 337.11972 4338.0 355.576385 2587.0 367.166443 288058.0 412.995667 3067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117622 PEPMASS=433.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dichlorophenyl)(4-quinolyl) 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C25H18Cl2N2O/c26-21-10-9-17(13-22(21)27)24-14-20(19-7-3-4-8-23(19)28-24)25(30)29-12-11-16-5-1-2-6-18(16)15-29/h1-10,13-14H,11-12,15H2 INCHIAUX=AFGBQSQUFYELFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117622 SCANS=15188 50.313782 3253.0 56.29068 3098.0 57.769081 2825.0 68.066116 3377.0 73.483978 3210.0 80.948051 4708.0 90.976501 5987.0 105.070183 34399.0 115.054192 23016.0 117.056923 16566.0 117.069656 7214.0 128.049484 582914.0 130.06485 17110.0 132.080826 476045.0 143.072845 19624.0 144.080811 7259.0 146.060043 640688.0 146.310074 3682.0 158.976761 6196.0 160.075119 5401.0 169.076187 18481.0 203.073273 5085.0 204.080734 93382.0 212.039062 36430.0 230.097183 4107.0 232.075821 14705.0 237.031769 4695.0 238.04155 70225.0 239.049362 116968.0 245.109772 3842.0 266.036224 19534.0 266.972748 3840.0 267.044159 46072.0 272.002899 7858.0 273.009949 5888.0 274.01828 5800089.0 277.007233 3788.0 289.031219 5738.0 290.011383 5159.0 301.028961 8153.0 302.012817 93403.0 305.000244 140361.0 317.02417 37480.0 329.022644 40515.0 433.086548 3508623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117623 PEPMASS=865.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dichlorophenyl)(4-quinolyl) 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C25H18Cl2N2O/c26-21-10-9-17(13-22(21)27)24-14-20(19-7-3-4-8-23(19)28-24)25(30)29-12-11-16-5-1-2-6-18(16)15-29/h1-10,13-14H,11-12,15H2 INCHIAUX=AFGBQSQUFYELFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117623 SCANS=15189 122.165154 3955.0 128.049393 92322.0 132.080704 219866.0 136.212845 4720.0 146.060165 77380.0 184.888809 20822.0 204.080048 17164.0 208.728958 4565.0 238.04274 4741.0 239.049149 23027.0 264.584381 4160.0 267.043762 5716.0 272.715485 3920.0 274.018188 2523425.0 302.013062 81876.0 305.001312 21325.0 317.021759 16208.0 329.022675 7571.0 373.396088 4548.0 433.086395 1913941.0 524.831726 5659.0 1377.308228 4520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117624 PEPMASS=470.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1-benzyl-7-(2-pyridyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1Cc1ccccc1)N=C(c1ccccn1)NC2(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C20H13F6N5O2/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)12-8-4-5-9-27-12)31(17(33)29-16(13)32)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,28,30)(H,29,32,33) INCHIAUX=KMUSEIBRPWHHJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117624 SCANS=15190 63.023479 5620.0 65.038979 255217.0 73.943207 3996.0 91.054367 5396931.0 104.272057 4086.0 105.044693 16154.0 132.080963 4599.0 136.193192 3003.0 159.365723 3799.0 184.087173 3168.0 195.532867 3625.0 215.215195 3564.0 225.051041 4925.0 226.035599 3694.0 230.029007 5480.0 254.04071 3898.0 257.041199 4464.0 267.049042 39427.0 287.304352 3318.0 290.045868 4487.0 307.032135 3700.0 310.054504 64234.0 313.034485 17686.0 329.1026 15161.0 349.049805 25770.0 363.030457 12333.0 400.100403 37501.0 410.068787 14695.0 470.104156 1763907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117625 PEPMASS=468.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,5-bis(trifluoromethyl)-1-benzyl-7-(2-pyridyl)-1,3,5,8-tetrahydropyrimidino[4 ,5-d]pyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1Cc1ccccc1)N=C(c1ccccn1)NC2(C(F)(F)F)C(F)(F)F INCHI=InChI=1S/C20H13F6N5O2/c21-19(22,23)18(20(24,25)26)13-15(28-14(30-18)12-8-4-5-9-27-12)31(17(33)29-16(13)32)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,28,30)(H,29,32,33) INCHIAUX=KMUSEIBRPWHHJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117625 SCANS=15191 52.381729 3467.0 59.90728 2328.0 62.049 2351.0 63.78981 2428.0 68.995468 428061.0 81.053871 2883.0 86.586746 2825.0 87.751587 2659.0 92.728043 2670.0 92.995621 33217.0 95.243752 2901.0 98.593941 2656.0 100.000473 5107.0 104.286774 3059.0 120.006691 9909.0 184.031555 14483.0 204.037796 59842.0 224.044769 35006.0 237.039597 3488.0 252.038406 3682.0 265.034363 22747.0 292.031708 210458.0 308.039276 25628.0 309.093811 2721.0 329.102509 11706.0 335.074982 13717.0 354.099548 3872.0 355.082123 26256.0 398.086761 178281.0 425.086853 29659.0 468.090179 880276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117626 PEPMASS=405.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-chlorophenyl)methyl]piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C21H25ClN2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-10-8-23(9-11-24)14-15-4-6-17(22)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3 INCHIAUX=IJMWMKKFSIJAJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117626 SCANS=15192 50.0158 3714.0 51.02351 7867.0 53.002819 3838.0 53.03915 93281.0 55.018341 6449.0 55.054741 5929.0 56.05584 3316.0 60.860119 3104.0 65.039093 60518.0 66.046883 20444.0 67.018311 6276.0 67.054619 27642.0 68.025963 7238.0 68.062378 5094.0 68.997437 3542.0 69.033958 27148.0 71.049423 8647.0 75.044479 34353.0 77.038872 7953.0 78.046738 21739.0 79.054611 403110.0 81.033813 254337.0 81.070213 202588.0 81.075653 6867.0 82.041603 13490.0 83.049301 22666.0 85.028572 15048.0 91.054314 23154.0 92.026016 15732.0 93.033546 25495.0 93.852028 3199.0 94.041512 64560.0 95.0494 77384.0 96.057137 167249.0 97.028419 7832.0 97.064919 5733.0 98.036247 5178.0 99.044189 16916.0 105.033783 7257.0 105.044853 6318.0 106.041283 5021.0 107.013077 4279.0 107.049477 27739.0 108.057037 70089.0 109.028587 49421.0 109.064873 279399.0 111.044403 8062.0 111.080513 86019.0 113.023514 50723.0 113.059753 68064.0 113.06974 5118.0 121.028511 50644.0 121.064728 6225.0 122.03627 256384.0 123.044456 14648.0 124.051964 432402.0 125.015182 126214.0 125.059753 14104.0 127.038803 14692.0 128.046768 110662.0 135.043854 14244.0 135.054764 4064.0 137.0233 87677.0 137.059509 8108.0 139.075409 701648.0 140.005356 3893.0 141.018387 97936.0 141.054657 8488.0 143.070602 35936.0 151.038925 101829.0 152.046814 956154.0 155.033813 16477.0 156.041718 215451.0 166.026138 5160.0 167.070145 8407.0 170.056854 13755.0 171.064224 4962.0 180.041519 8422.0 184.036972 65120.0 185.081085 56590.0 195.065277 6679555.0 209.084885 7830.0 238.107544 5113.0 288.056122 6295.0 289.026642 4401.0 319.072937 38743.0 405.157227 412983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117627 PEPMASS=427.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-chlorophenyl)methyl]piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C21H25ClN2O4/c1-26-18-12-16(13-19(27-2)20(18)28-3)21(25)24-10-8-23(9-11-24)14-15-4-6-17(22)7-5-15/h4-7,12-13H,8-11,14H2,1-3H3 INCHIAUX=IJMWMKKFSIJAJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117627 SCANS=15193 50.450611 2220.0 73.951813 2801.0 90.739166 2645.0 92.372963 3082.0 102.519562 2582.0 139.792389 2308.0 324.223969 3126.0 427.139343 452773.0 445.149292 38163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117628 PEPMASS=373.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=56-47-3 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 INCHIAUX=VPGRYOFKCNULNK-ACXQXYJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117628 SCANS=15194 53.039379 667215.0 55.018681 1828783.0 55.055031 526459.0 59.965302 320483.0 67.054863 2797846.0 69.070473 2784390.0 79.054764 13582898.0 79.106056 356252.0 81.034218 369780.0 81.070427 13420157.0 83.049637 5905468.0 87.044533 722498.0 91.054626 3663902.0 93.070518 4179367.0 95.049637 647379.0 95.086067 4897657.0 97.065247 122675216.0 101.023903 548490.0 105.070259 4766202.0 107.049171 434324.0 107.08577 4400699.0 109.065102 107079816.0 111.080132 433613.0 116.128922 307076.0 117.069893 1678580.0 119.085533 4420628.0 121.064987 1739902.0 121.101387 1309511.0 123.080498 10261181.0 129.069962 1454190.0 131.085464 2629444.0 133.101532 2901197.0 135.080658 2050863.0 135.11644 499403.0 136.405792 312171.0 137.095795 1527671.0 143.085373 2667322.0 145.101013 3872889.0 147.116867 2295815.0 149.09584 1633251.0 153.091232 1318064.0 155.085327 1284341.0 156.092667 410253.0 157.101532 2839819.0 159.116333 3120359.0 161.13208 2012597.0 163.111633 1247019.0 169.100937 1573792.0 171.11676 3159966.0 173.132614 1585385.0 175.110748 406238.0 175.149017 452615.0 177.127518 2241162.0 183.116379 1411665.0 185.132492 2017159.0 187.112869 380922.0 187.147934 407287.0 189.127594 600652.0 195.116211 542909.0 197.131302 1109192.0 199.148178 1281031.0 207.117691 387368.0 211.148529 450789.0 213.163696 1162529.0 215.145081 350704.0 225.164047 632497.0 237.163956 706035.0 253.195496 1859190.0 267.210999 605118.0 271.204865 1393275.0 277.195435 2389579.0 295.205017 7581013.0 313.215485 5910251.0 331.225983 8240399.0 355.22644 805202.0 373.236694 72675904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117629 PEPMASS=373.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=56-47-3 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C INCHI=InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 INCHIAUX=VPGRYOFKCNULNK-ACXQXYJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117629 SCANS=15195 53.039101 13771.0 55.01836 19364.0 55.054798 5846.0 65.038857 5443.0 66.732063 3883.0 67.054527 80365.0 69.033783 7250.0 69.070183 76053.0 73.940224 4230.0 79.054413 317478.0 81.033684 12821.0 81.07003 320710.0 83.049248 149033.0 83.085213 4457.0 85.064774 12936.0 87.04422 24596.0 91.054153 103067.0 91.060066 6647.0 93.06987 100832.0 94.785583 3058.0 95.049202 19407.0 95.085548 106213.0 97.064743 2949909.0 100.519531 3384.0 101.023323 18895.0 101.059227 12747.0 104.270027 3777.0 105.069733 110812.0 107.048866 26198.0 107.085297 102516.0 109.064682 2591771.0 109.10099 21441.0 111.080017 6923.0 117.069878 37424.0 118.633789 3578.0 119.085403 110325.0 121.064796 49194.0 121.100754 36194.0 123.080223 255696.0 128.061798 7079.0 129.069519 33109.0 130.077408 5089.0 131.085266 88416.0 133.064072 4801.0 133.101028 76868.0 135.08017 34306.0 135.116287 23613.0 137.096283 28778.0 141.070099 6800.0 142.077545 17298.0 143.085403 59180.0 144.092361 5122.0 145.100845 109532.0 147.079788 16709.0 147.116333 44759.0 149.095993 42603.0 149.132401 15008.0 151.11116 5300.0 153.0905 20047.0 155.084793 22760.0 156.093201 15434.0 157.100952 69413.0 159.116714 73369.0 161.095596 14408.0 161.132812 34270.0 163.11174 42902.0 169.100922 50164.0 170.108521 6412.0 171.116531 80867.0 173.096252 4847.0 173.131989 34593.0 175.11116 13623.0 175.148071 14370.0 177.127274 47510.0 178.105316 3361.0 179.086578 3531.0 179.107437 3185.0 181.10083 21824.0 183.11647 41147.0 185.132309 45603.0 187.11203 13845.0 187.147751 21293.0 189.126923 18437.0 189.163544 4477.0 191.142136 5260.0 193.100754 4992.0 195.116837 27654.0 197.132217 30664.0 199.147949 46482.0 201.12767 4549.0 201.16185 3937.0 203.142044 13476.0 205.159195 8058.0 207.116364 13479.0 209.131302 19795.0 211.112991 3650.0 211.147263 23881.0 213.162811 32248.0 217.158386 20518.0 221.13208 18453.0 223.147614 5627.0 225.126648 5025.0 225.163071 20131.0 227.142929 4690.0 227.178986 6445.0 229.155899 4581.0 231.17308 15046.0 234.144592 3909.0 235.146591 15950.0 237.163177 19263.0 239.142288 14641.0 239.178635 3890.0 243.17627 11818.0 245.186905 5200.0 249.161758 4456.0 251.179199 13545.0 253.163269 5106.0 253.194061 40109.0 255.173874 7073.0 255.207199 3642.0 267.209564 16198.0 271.205048 39906.0 277.194092 51213.0 283.2052 4922.0 286.164001 3696.0 287.162781 6835.0 295.205109 182968.0 312.912201 4389.0 313.174103 5552.0 313.215393 168653.0 329.53125 3839.0 331.225922 241964.0 355.226685 38370.0 373.236481 2041105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117630 PEPMASS=207.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxycoumarin CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2ccc(=O)oc2c1OC INCHI=InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3 INCHIAUX=CHBBSMUTOCUVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117630 SCANS=15196 52.591049 3149.0 65.039093 5404.0 66.046783 16181.0 66.739517 3338.0 78.046783 6355.0 79.027733 2836.0 79.054459 22790.0 79.131149 3092.0 80.063011 2858.0 82.391724 3843.0 83.711884 3168.0 84.959923 6855.0 87.956047 3715.0 89.038696 12702.0 90.046379 12538.0 91.054237 74868.0 94.041367 6765.0 95.049294 5732.0 102.046577 16450.0 103.054169 61121.0 105.033661 11297.0 105.069801 17797.0 107.048889 59380.0 108.056717 13302.0 115.963982 5885.0 118.041122 426308.0 119.03994 5309.0 119.048988 70937.0 120.057037 6753.0 121.028419 22253.0 121.064331 12686.0 122.03598 5399.0 123.04393 31980.0 130.041016 7340.0 133.028152 100849.0 134.036087 23669.0 135.043854 66729.0 136.051727 65121.0 144.510315 3352.0 145.028091 25621.0 146.036072 373319.0 147.043869 139711.0 148.051712 178965.0 149.023087 255909.0 150.030411 3713.0 151.038879 21617.0 151.075195 165180.0 161.022934 49466.0 162.031754 16742.0 163.038727 1337341.0 163.071274 32009.0 163.960495 3782.0 164.046509 484841.0 173.02327 18611.0 174.030991 237871.0 175.038727 77051.0 176.046906 5787.0 177.018051 114409.0 178.025711 235403.0 179.033981 25498.0 179.070587 14905.0 189.018967 31308.0 189.034393 3249.0 191.033585 551591.0 192.041397 2293218.0 201.942108 3743.0 207.064911 4202807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117631 PEPMASS=229.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8-Dimethoxycoumarin CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2ccc(=O)oc2c1OC INCHI=InChI=1S/C11H10O4/c1-13-8-5-3-7-4-6-9(12)15-10(7)11(8)14-2/h3-6H,1-2H3 INCHIAUX=CHBBSMUTOCUVDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117631 SCANS=15197 56.965229 2225.0 71.042557 2342.0 73.945389 2293.0 79.021339 22475.0 84.959671 26233.0 87.492393 2498.0 136.198349 2208.0 227.222458 2060.0 229.047318 38457.0 229.140701 47071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117632 PEPMASS=356.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(trifluoromethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC INCHI=InChI=1S/C17H16F3NO4/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)21-12-6-4-11(5-7-12)17(18,19)20/h4-9H,1-3H3,(H,21,22) INCHIAUX=IEVLBLHBVULADI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117632 SCANS=15198 51.64241 2701.0 53.039131 27254.0 65.039078 63483.0 66.04689 3309.0 67.054527 6801.0 74.644043 3181.0 75.043961 2939.0 78.047058 3703.0 79.05455 87332.0 81.033829 48059.0 81.070198 51136.0 83.049263 5108.0 91.054314 22533.0 93.033684 64982.0 94.041763 23791.0 95.049393 28260.0 96.056976 40086.0 101.01963 5442.0 107.012466 3354.0 107.049049 13836.0 108.057083 11845.0 109.028381 18387.0 109.064819 112764.0 110.036118 3839.0 111.043953 75928.0 111.080551 12869.0 113.059433 10537.0 118.644409 3495.0 121.027687 12177.0 122.036079 52230.0 123.04409 53548.0 124.051849 127582.0 125.059883 22330.0 126.0672 5560.0 126.234688 3083.0 128.046951 13159.0 137.023407 22417.0 137.059799 35694.0 138.055267 6480.0 138.067551 272633.0 139.038971 440155.0 139.075272 150730.0 140.030762 35304.0 141.018524 13647.0 143.070282 4738.0 145.025848 73295.0 151.038895 18071.0 152.046631 160504.0 153.055023 5394.0 154.062408 2167635.0 156.041397 33258.0 160.036819 281009.0 167.035126 5136.0 168.024902 27993.0 169.085815 864283.0 173.031677 13473.0 178.047287 23618.0 181.057373 6648.0 184.036133 14167.0 185.080505 6597.0 185.389267 3480.0 186.019272 2866.0 188.031937 52865.0 195.065125 739124.0 201.063293 13704.0 206.042313 6587.0 268.040924 3344.0 356.109863 999064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117633 PEPMASS=354.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(trifluoromethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC INCHI=InChI=1S/C17H16F3NO4/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)21-12-6-4-11(5-7-12)17(18,19)20/h4-9H,1-3H3,(H,21,22) INCHIAUX=IEVLBLHBVULADI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117633 SCANS=15199 52.274681 2390.0 56.037708 2855.0 60.834129 3176.0 62.517078 2530.0 63.276951 2634.0 65.002739 19711.0 65.039047 19602.0 67.018341 10699.0 73.963943 3335.0 77.016991 2602.0 79.018127 11889.0 81.034363 59368.0 93.03434 29893.0 95.01326 11634.0 102.873833 2871.0 105.021477 4011.0 107.013367 4821.0 108.021362 3857.0 109.021896 4502.0 109.02935 85402.0 118.02961 3630.0 118.663757 3161.0 119.013496 3784.0 119.999779 4139.0 120.008911 106449.0 120.993019 24489.0 123.008377 5572.0 123.044724 3803.0 125.023613 12584.0 135.032532 158617.0 136.002914 3354.0 136.227081 3675.0 137.024353 220696.0 139.003494 3061.0 151.039169 4267.0 153.019501 42449.0 155.035141 33428.0 160.038177 19773.0 163.99823 18259.0 184.037125 14285.0 186.0177 24044.0 208.038971 24859.0 209.825699 10982.0 236.032791 35492.0 240.028015 30429.0 249.040131 4230.0 250.047562 3706.0 252.027603 119608.0 253.048126 3719.0 254.042908 5371.0 264.029449 4970.0 265.035919 20333.0 269.031067 87550.0 278.043335 6364.0 280.022675 247678.0 281.032562 6344.0 292.057678 4963.0 293.029938 17126.0 294.0383 16492.0 295.044922 21554.0 296.05246 19936.0 306.038269 104852.0 308.017426 33702.0 308.05365 11806.0 309.025543 297216.0 310.071594 21803.0 322.033173 15705.0 323.040527 47025.0 324.048859 738324.0 338.064606 62548.0 339.027161 3327.0 339.072266 182855.0 354.095978 1417961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117634 PEPMASS=390.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(trifluoromethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC INCHI=InChI=1S/C17H16F3NO4/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)21-12-6-4-11(5-7-12)17(18,19)20/h4-9H,1-3H3,(H,21,22) INCHIAUX=IEVLBLHBVULADI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117634 SCANS=15200 52.55666 2433.0 57.571239 2604.0 59.598221 2416.0 61.534691 2569.0 82.410957 3036.0 92.393227 2443.0 109.029556 10124.0 120.009033 5331.0 135.032669 18517.0 137.024307 30675.0 208.452545 8720.0 252.02829 6007.0 269.03009 5729.0 280.022308 22754.0 295.046967 2923.0 296.055298 2539.0 306.037048 10811.0 309.024994 39457.0 310.069458 9402.0 323.039856 5950.0 324.048737 218024.0 338.066193 21609.0 339.073151 20473.0 354.095795 368484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117635 PEPMASS=355.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(trifluoromethyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC INCHI=InChI=1S/C17H16F3NO4/c1-23-13-8-10(9-14(24-2)15(13)25-3)16(22)21-12-6-4-11(5-7-12)17(18,19)20/h4-9H,1-3H3,(H,21,22) INCHIAUX=IEVLBLHBVULADI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117635 SCANS=15201 53.039181 4357.0 63.025318 2244.0 67.054863 3131.0 72.080849 3311.0 74.308434 2416.0 74.891197 2329.0 79.054337 14585.0 81.033768 4837.0 81.070221 3759.0 92.366364 3386.0 95.049049 2460.0 104.267189 2391.0 104.274307 2398.0 105.013443 2365.0 109.064613 14999.0 113.023651 2556.0 113.059334 2514.0 122.036034 3465.0 124.052094 23004.0 128.046661 5550.0 129.586731 2424.0 136.189285 2746.0 137.023865 3649.0 138.112762 2171.0 139.039001 2474.0 139.075516 36033.0 141.018112 9726.0 152.046616 47021.0 154.06221 14916.0 155.066116 4440.0 156.04155 11895.0 157.951126 2642.0 164.317276 2918.0 185.081314 3536.0 193.859482 2201.0 195.065048 521176.0 196.068787 2828.0 205.730347 2426.0 218.868515 12794.0 219.203781 2468.0 220.620316 2828.0 224.200882 2401.0 247.191681 2664.0 247.237762 2375.0 308.899994 10014.0 331.915802 4485.0 355.112183 14281.0 392.020813 3097.0 504.633453 2598.0 515.539062 2370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117636 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methoxsalen CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117636 SCANS=15202 61.811272 2585.0 66.743683 2756.0 79.054199 4258.0 84.959747 2742.0 89.038963 5153.0 90.046333 11431.0 91.054237 24602.0 92.377342 3245.0 102.046547 2955.0 103.053902 13659.0 104.28495 3089.0 105.033043 11103.0 105.070053 29211.0 115.054108 127792.0 116.062057 4225.0 117.069672 38704.0 118.041153 50621.0 129.033417 15413.0 130.041367 4510.0 131.049011 71387.0 133.064514 19572.0 143.04892 14417.0 145.028046 22622.0 145.064117 22106.0 146.036011 110783.0 157.028351 57549.0 158.035782 49125.0 161.059479 710741.0 162.031036 4079.0 173.023407 4317.0 173.059494 73384.0 174.030869 796064.0 185.023087 164987.0 189.054321 151522.0 192.093781 2722.0 201.01651 3476.0 202.025711 1607935.0 217.04921 2339542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117637 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methoxsalen CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117637 SCANS=15203 52.943081 2886.0 55.934681 3040.0 61.011101 21580.0 66.046791 4062.0 79.054527 3057.0 86.232613 2818.0 89.039223 4081.0 90.046913 5849.0 91.05426 29928.0 92.379333 3706.0 92.749283 2761.0 94.041222 2774.0 99.361526 2621.0 102.046722 5248.0 103.054108 14700.0 103.494843 2729.0 105.033508 14358.0 105.069939 35401.0 115.054161 160829.0 117.069794 53013.0 118.041298 62477.0 129.033295 19523.0 130.041153 10681.0 131.049164 96021.0 133.064499 22916.0 136.213715 3311.0 143.049179 18807.0 144.057358 2906.0 145.028076 19793.0 145.06459 29739.0 146.03624 128759.0 149.822006 2746.0 157.011185 35752.0 157.028397 74265.0 158.036118 70723.0 161.059601 886916.0 162.030884 6487.0 173.023712 6383.0 173.059601 91051.0 174.031052 1011239.0 174.985535 4976.0 176.980377 5973.0 180.900909 2750.0 185.023117 213352.0 189.054428 190353.0 201.016327 4933.0 202.02594 2038243.0 217.049362 2917334.0 234.988403 4781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117638 PEPMASS=239.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methoxsalen CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117638 SCANS=15204 52.810291 2001.0 65.755867 2056.0 73.930061 2079.0 73.957603 2187.0 74.163498 2053.0 104.295441 2389.0 119.821693 2070.0 174.16954 1977.0 179.465424 1968.0 239.030777 113938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117639 PEPMASS=239.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methoxsalen CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3 INCHIAUX=QXKHYNVANLEOEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117639 SCANS=15205 55.934799 4249.0 60.051331 2152.0 62.323631 1877.0 84.9599 4805.0 92.376717 3034.0 117.031517 2053.0 131.77594 2241.0 239.031097 127557.0 239.126892 2313.0 239.163086 3472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117640 PEPMASS=345.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-hydroxy-6,7-dimethoxy-2-oxo-1-prop-2-enyl(3-hydroquinolyl))-N-prop-2-enylca rboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)c1c(O)c2cc(OC)c(OC)cc2n(CC=C)c1=O INCHI=InChI=1S/C18H20N2O5/c1-5-7-19-17(22)15-16(21)11-9-13(24-3)14(25-4)10-12(11)20(8-6-2)18(15)23/h5-6,9-10,21H,1-2,7-8H2,3-4H3,(H,19,22) INCHIAUX=JAWKLKFGWBRHGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117640 SCANS=15206 53.002689 2984.0 58.062481 2818.0 58.06562 67057.0 75.019119 2371.0 85.663017 2127.0 91.054527 2372.0 104.291252 2903.0 124.9674 2415.0 129.222366 2345.0 136.039261 3323.0 136.218658 3315.0 139.040268 2250.0 149.059479 2778.0 161.08342 3982.0 164.034149 30511.0 164.07045 11164.0 175.062439 3812.0 175.761673 2738.0 176.07048 21989.0 177.054474 5047.0 179.057632 296223.0 189.041061 8925.0 190.050308 26053.0 190.085724 12444.0 192.099686 3926.0 203.05629 3085.0 204.065582 10103.0 205.072556 4876.0 217.036911 2962.0 218.08107 81183.0 220.09671 34099.0 228.065964 3777.0 232.022797 5174.0 232.060028 23124.0 237.062408 5433.0 244.060745 4966.0 245.069168 2983.0 247.047302 4215.0 250.070541 9767.0 255.053299 2943.0 271.069977 10218.0 272.054535 3424.0 288.086304 134992.0 304.081757 3107.0 306.096924 168558.0 327.132812 15751.0 335.861389 2989.0 345.143921 132844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117641 PEPMASS=437.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H20O6S/c1-3-28-18-12-10-17(11-13-18)23-24(22(25)20-6-4-5-7-21(20)29-23)30-31(26,27)19-14-8-16(2)9-15-19/h4-15H,3H2,1-2H3 INCHIAUX=PGFUIWZVUGAQMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117641 SCANS=15207 55.018162 7818.0 61.64006 2494.0 62.945789 3604.0 65.039017 68950.0 65.408569 3558.0 67.054558 22202.0 73.967461 3275.0 82.410957 3573.0 89.71122 3095.0 91.054413 219340.0 94.515038 3137.0 95.049133 4408.0 109.064919 33099.0 119.060417 35528.0 121.02845 58013.0 130.153214 3358.0 134.03598 17599.0 136.238419 3784.0 137.921829 3425.0 139.020798 7103.0 141.069122 3992.0 155.0159 34491.0 170.073669 3510.0 181.064514 54005.0 197.059586 198201.0 197.080093 6974.0 198.067383 6782.0 209.059174 6346.0 211.073608 3723.0 225.029129 6176.0 225.054413 166643.0 226.036331 7155.0 226.062241 347918.0 237.05452 90297.0 253.049393 2264481.0 254.057037 1422420.0 281.080597 118547.0 282.088318 1842208.0 316.66156 3979.0 381.120178 3925.0 437.104797 610474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117642 PEPMASS=459.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H20O6S/c1-3-28-18-12-10-17(11-13-18)23-24(22(25)20-6-4-5-7-21(20)29-23)30-31(26,27)19-14-8-16(2)9-15-19/h4-15H,3H2,1-2H3 INCHIAUX=PGFUIWZVUGAQMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117642 SCANS=15208 60.544289 2919.0 61.637901 3211.0 65.346199 2752.0 82.407768 3452.0 88.669197 3165.0 100.693039 3429.0 136.848206 2843.0 221.044647 5067.0 275.030731 28109.0 289.603485 2953.0 302.695007 3479.0 304.070129 4209749.0 322.080902 12894.0 345.095551 41387.0 395.123718 5805.0 459.086426 599739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117643 PEPMASS=459.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-ethoxyphenyl)-4-oxochromen-3-yl 4-methylbenzenesulfonate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H20O6S/c1-3-28-18-12-10-17(11-13-18)23-24(22(25)20-6-4-5-7-21(20)29-23)30-31(26,27)19-14-8-16(2)9-15-19/h4-15H,3H2,1-2H3 INCHIAUX=PGFUIWZVUGAQMW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117643 SCANS=15209 51.068352 2371.0 57.86528 2175.0 72.432068 2375.0 92.358307 3682.0 197.095444 13675.0 275.031433 4063.0 304.069977 874604.0 320.343964 2577.0 345.094666 3007.0 418.047089 3767.0 436.059814 13807.0 459.085968 107492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117644 PEPMASS=463.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(4 -methoxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C29H38N2O3/c1-4-30(5-2)24-14-12-23(13-15-24)28-26-8-6-7-19-29(26,33)20-21-31(28)27(32)18-11-22-9-16-25(34-3)17-10-22/h9-18,26,28,33H,4-8,19-21H2,1-3H3/b18-11+ INCHIAUX=SZGUWLDVMTURRF-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117644 SCANS=15210 55.054741 24269.0 65.03862 22388.0 67.054657 666274.0 69.07048 15375.0 79.054611 253010.0 81.07029 155570.0 82.409142 21520.0 87.594887 17590.0 89.039017 22351.0 91.054626 163898.0 93.070213 29127.0 93.617203 16194.0 94.06485 18786.0 95.085449 19324.0 97.075821 34709.0 97.101051 92036.0 103.054108 185854.0 105.069847 168007.0 106.065208 162436.0 107.08567 83211.0 108.08062 16570.0 109.101143 610690.0 117.07003 60613.0 118.041222 266056.0 118.065033 34054.0 119.049179 206618.0 119.072906 19216.0 119.085617 22996.0 121.064842 358372.0 121.088623 92765.0 122.059624 33080.0 122.097054 153453.0 124.074951 23756.0 125.096313 173573.0 131.049133 260786.0 131.060501 65844.0 132.068222 204153.0 132.080643 149109.0 133.064819 4025556.0 134.072586 1512312.0 134.096359 1288026.0 135.043655 29348.0 135.080826 32101.0 136.112152 465696.0 136.230133 20472.0 144.081009 31534.0 145.064438 65987.0 145.075851 26734.0 146.035812 26555.0 146.060867 20231.0 146.083969 151863.0 146.096588 132832.0 147.043625 88130.0 147.079803 40348.0 147.091629 650539.0 147.104248 200400.0 148.054214 23255.0 148.075684 909618.0 148.09903 100555.0 148.112061 368738.0 149.070633 27296.0 149.107361 199334.0 150.090851 201651.0 152.106934 66938.0 154.122559 646985.0 158.096375 117950.0 159.091949 103105.0 159.104385 20213.0 160.099518 55739.0 160.112259 496401.0 161.059677 17419606.0 161.107407 1069540.0 162.066803 53634.0 162.114822 211081.0 162.128143 136652.0 163.098831 22627.0 164.094894 17121.0 165.102646 19293.0 166.035049 16050.0 172.111588 60928.0 173.070847 89296.0 173.107254 632086.0 174.09108 33903.0 174.114777 364764.0 174.12941 19947.0 175.087341 33414.0 175.122849 1556265.0 184.112656 20209.0 186.090652 23803.0 186.128159 97410.0 187.122131 264466.0 188.069733 18676.0 188.094177 90774.0 188.129578 137992.0 189.054306 22123.0 189.104309 20864.0 189.138199 32365.0 196.113693 24297.0 197.120346 26103.0 198.127884 62201.0 199.122345 191687.0 200.129379 29656.0 201.103271 123626.0 201.138199 366768.0 202.106033 22356.0 202.125305 38019.0 203.117722 174211.0 204.126053 64239.0 210.127472 132893.0 211.135666 162029.0 212.142883 101436.0 212.450211 20868.0 213.138733 150403.0 214.088455 18386.0 214.144516 173119.0 215.117447 192198.0 215.15332 116469.0 217.133331 636066.0 218.141144 26282.0 224.107712 20920.0 224.142426 30997.0 225.102798 84974.0 225.136612 120094.0 226.158676 98934.0 227.117065 24984.0 227.125305 18223.0 227.152939 554635.0 228.137924 105745.0 228.175278 174609.0 229.132782 321867.0 229.169342 21970.0 230.153397 31018.0 231.149323 89302.0 232.096786 78267.0 235.13443 38141.0 237.114624 30929.0 238.122452 2271707.0 238.156677 113006.0 239.151505 364800.0 240.125732 95899.0 240.173599 116229.0 241.169189 34353.0 241.522339 17254.0 243.149216 146799.0 244.171631 49143.0 245.164215 28448.0 250.123581 39065.0 252.138397 82061.0 253.146088 3050831.0 253.170898 327350.0 254.152237 55821.0 254.177811 431045.0 255.185226 4680439.0 256.133606 164945.0 256.164917 25158.0 256.192535 194615.0 257.166595 109303.0 257.201111 288111.0 264.138458 181388.0 265.144318 68466.0 266.117737 72574.0 266.153473 461484.0 267.149536 107912.0 267.185455 94559.0 270.14856 18279.0 271.180145 4562943.0 272.187866 439740.0 273.19577 5510965.0 276.100952 19865.0 277.135132 22953.0 278.147766 34143.0 279.148926 111230.0 280.132843 65530.0 281.164459 565155.0 282.175537 83367.0 283.181244 19871.0 284.164032 285395.0 285.157837 23066.0 289.134521 30985.0 291.148987 83530.0 292.131195 206931.0 293.131348 31424.0 293.16452 180107.0 293.201599 53767.0 294.149231 34126.0 295.152893 65785.0 295.181519 87493.0 296.164246 95543.0 299.175903 281007.0 300.184631 31365.0 307.143707 118667.0 307.180664 28050.0 308.152649 31195.0 309.159454 2230487.0 309.191681 81853.0 313.192596 308091.0 314.172882 68100.0 319.14325 109364.0 320.150513 122052.0 321.159119 1707136.0 335.174805 2179851.0 389.253967 18302.0 391.202606 23851.0 399.245117 20031.0 415.238403 222403.0 417.253143 1028778.0 433.249939 37461.0 434.255676 81174.0 445.281891 20447.0 446.288696 19905.0 448.274231 20116.0 463.294952 34021660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117645 PEPMASS=232.151 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(4 -methoxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C29H38N2O3/c1-4-30(5-2)24-14-12-23(13-15-24)28-26-8-6-7-19-29(26,33)20-21-31(28)27(32)18-11-22-9-16-25(34-3)17-10-22/h9-18,26,28,33H,4-8,19-21H2,1-3H3/b18-11+ INCHIAUX=SZGUWLDVMTURRF-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117645 SCANS=15211 53.039162 4969.0 58.713829 2257.0 59.064819 2642.0 66.046997 6303.0 67.054604 18841.0 67.369331 2573.0 79.054604 43350.0 82.405647 2573.0 84.281471 3082.0 93.675621 2827.0 94.065224 15094.0 101.485123 2396.0 103.054329 36133.0 104.296783 4053.0 105.069962 28929.0 106.065132 12538.0 109.101158 15372.0 109.328377 2623.0 118.041206 54548.0 119.04438 3065.0 121.064941 21522.0 121.088928 12030.0 122.09639 95132.0 132.068665 54588.0 132.08049 10343.0 133.064865 464829.0 133.074631 17026.0 134.068344 16440.0 134.096481 101955.0 135.103821 4869.0 136.112228 33388.0 147.092346 3530.0 147.104111 24239.0 148.098999 23580.0 148.111206 3089.0 149.107437 17658.0 150.127563 19047.0 160.112122 11976.0 161.059753 1423514.0 161.1073 354255.0 162.062943 73140.0 162.111328 19145.0 162.127258 3646.0 175.123413 13043.0 177.138367 10542.0 184.112854 9646.0 185.120087 2460.0 185.971832 2644.0 190.087021 3240.0 190.146576 5303.0 197.119507 2874.0 198.128082 36669.0 199.1362 6029.0 211.135132 4759.0 212.143585 25982.0 213.13913 2874.0 213.96846 19085.0 223.145966 123342.0 223.647614 11722.0 226.159103 40695.0 227.170425 34791.0 228.163452 12400.0 232.150574 5016.0 240.174713 2964.0 241.169067 4110.0 255.185165 42041.0 256.20105 39129.0 257.201965 16433.0 283.216949 4483.0 285.232239 552625.0 286.235504 48056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117646 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isosakuranetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=HMUJXQRRKBLVOO-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117646 SCANS=15212 55.162182 15005.0 59.01339 28221.0 60.317451 15129.0 63.023609 3298709.0 65.002876 3692168.0 67.018509 75841.0 68.997879 200057.0 69.034187 127094.0 71.823387 14119.0 78.079819 17770.0 79.018608 116118.0 80.02108 22117.0 80.026489 1038686.0 83.013634 3710610.0 95.013634 223288.0 97.029198 89741.0 104.302582 15695.0 107.013779 8113247.0 108.021591 6698836.0 108.992729 36303.0 109.028633 22946.0 110.000572 30211.0 110.41256 17409.0 111.008438 26335.0 112.016327 24808.0 117.0345 35711.0 118.667511 18917.0 119.049911 171213.0 120.021469 74475.0 121.029709 25489.0 122.000633 28316.0 123.008636 1120336.0 124.016434 526175.0 125.024246 206154.0 125.995461 18988.0 130.042297 26664.0 132.021973 22325.0 132.057739 177088.0 133.029282 101093.0 134.037262 210830.0 135.008743 68366.0 136.016357 7538151.0 143.050003 24120.0 145.029434 127227.0 147.082336 17526.0 149.995193 24170.0 151.003403 6989943.0 152.010635 148920.0 156.058151 245587.0 157.065002 29895.0 158.036972 84841.0 159.044937 680354.0 160.052765 251868.0 163.003052 26162.0 164.011261 9223083.0 168.005737 38522.0 169.01384 262648.0 169.065598 74177.0 171.045135 109849.0 171.081451 26759.0 172.052902 65573.0 173.060638 70036.0 175.076096 2020289.0 177.018967 675517.0 181.065369 39822.0 183.044861 380380.0 184.052765 306418.0 185.023682 71527.0 186.031845 1109931.0 187.039581 823914.0 196.001007 14092025.0 196.482956 18790.0 197.060425 249371.0 198.004807 66467.0 198.068207 713851.0 199.041016 236590.0 199.075775 598786.0 200.047516 795516.0 201.055298 1086297.0 202.063309 285535.0 208.053757 26087.0 209.793274 33244.0 211.039719 80578.0 213.019424 17310.0 214.062317 24723.0 215.071091 853684.0 217.086823 523793.0 217.769257 16121.0 224.04657 19948.0 225.055038 356065.0 226.063309 550082.0 227.034698 776738.0 227.058929 34222.0 228.042343 998875.0 241.050705 92162.0 241.086563 446261.0 242.057739 144797.0 243.065872 3916410.0 252.045029 22073.0 253.050034 26523.0 257.081451 137587.0 269.045013 366372.0 270.053162 1516041.0 283.059723 31273.0 285.076599 52859276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117647 PEPMASS=287.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isosakuranetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=HMUJXQRRKBLVOO-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117647 SCANS=15213 53.039162 24386.0 55.018372 109703.0 60.53812 32127.0 66.046799 126359.0 67.014099 73446.0 67.018188 2231321.0 68.997398 1305852.0 69.033783 1115382.0 77.03891 36603.0 79.018158 63402.0 79.054413 1419564.0 80.774582 24296.0 81.033867 236651.0 83.012833 317888.0 85.028442 106705.0 90.046402 55470.0 91.054008 196097.0 91.525673 27374.0 94.04126 367422.0 95.049088 132141.0 97.021851 47753.0 97.028358 831167.0 97.191093 30006.0 102.046257 49729.0 103.054047 1156352.0 104.279327 40354.0 105.069817 1226855.0 107.049362 43028.0 109.064659 1507559.0 111.007462 299527.0 115.053482 40597.0 118.041122 1977713.0 121.06459 1638566.0 123.043892 295584.0 125.023163 184792.0 127.038651 105318.0 129.018112 147909.0 133.064651 19228848.0 135.044174 169224.0 135.080185 663201.0 137.059525 1874060.0 146.035904 61392.0 147.080688 102994.0 148.765152 35744.0 151.038879 286520.0 152.517181 35422.0 152.530243 27865.0 153.018021 79036432.0 153.508362 38205.0 156.837341 27305.0 161.059448 29547332.0 171.028549 1748363.0 171.080276 157236.0 175.075638 157038.0 177.08989 33127.0 179.033646 715291.0 185.05954 65520.0 186.065994 30960.0 195.080399 45944.0 198.068771 33978.0 199.075073 53060.0 201.090179 42541.0 203.070038 466656.0 210.395615 27831.0 213.090591 38314.0 221.081665 43062.0 226.062881 136184.0 227.068756 44356.0 237.056747 36930.0 238.063736 42345.0 245.079559 229189.0 254.05719 55375.0 269.079712 440005.0 272.067749 31324.0 285.840637 30351.0 287.090698 56817408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117648 PEPMASS=571.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isosakuranetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1 INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1 INCHIAUX=HMUJXQRRKBLVOO-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117648 SCANS=15214 50.1404 2481.0 51.214298 3640.0 52.10178 2332.0 56.942829 2735.0 92.385223 3103.0 136.229889 2973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117649 PEPMASS=148.094 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056305 CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19?/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-VKFAAQBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117649 SCANS=15215 51.023861 3569.0 53.002579 4970.0 53.03936 5274.0 53.99823 4078.0 55.05471 344948.0 56.04995 101459.0 56.05801 17138.0 57.057781 20062.0 60.53846 4927.0 65.038986 148012.0 66.046577 3844.0 67.054619 3578781.0 67.81562 3212.0 68.04985 182867.0 68.057907 96166.0 69.053429 6562.0 69.057602 101332.0 69.070236 114607.0 70.029289 4011.0 70.065399 42592.0 71.085617 4138.0 79.054497 280731.0 80.049744 754119.0 81.052887 15965.0 81.057793 161603.0 81.070122 898791.0 82.065361 859343.0 82.073067 29132.0 83.068832 13852.0 83.07325 142075.0 83.085487 5951.0 84.080948 79252.0 86.049553 15092.0 91.041817 6680.0 91.054367 64141.0 92.049606 139090.0 92.551247 7360.0 93.057457 19883.0 93.069908 54903.0 94.047081 93848.0 94.065201 262232.0 94.076851 27779.0 95.049637 3968.0 95.066353 5913.0 95.073174 179134.0 95.085518 239954.0 96.080849 205038.0 96.087837 9034.0 98.049507 55845.0 98.096413 227765.0 100.046913 874778.0 100.548607 62682.0 101.05471 998540.0 101.556686 57023.0 104.266693 3723.0 105.057297 61537.0 105.069443 30766.0 106.065018 8880.0 107.054413 41748.0 107.085388 89242.0 108.080704 491209.0 108.093773 14102.0 109.087936 20232.0 109.10112 467650.0 110.060173 5165.0 110.096611 5441.0 110.10466 18170.0 111.05751 27665.0 113.054588 17654.0 114.062576 13548.0 115.054138 16897.0 117.057152 4772.0 118.064789 37252.0 120.062607 167965.0 120.564453 7492.0 121.07032 81594.0 122.096336 259445.0 123.100533 7596.0 127.062302 4715.0 127.070824 58475.0 127.572197 4522.0 128.049088 4184.0 129.057709 8053.0 130.065079 1940812.0 131.068481 90439.0 132.080627 110143.0 133.052094 328479.0 134.055954 20101.0 136.11203 366356.0 137.120117 73908.0 142.065414 30312.0 143.073013 37790.0 144.080994 32980.0 146.060104 14625.0 148.09375 1773292.0 148.595367 230496.0 154.065796 31451.0 154.077026 4010.0 156.080673 22942.0 157.052231 32538.0 157.075729 13414.0 158.060028 1579655.0 158.082001 202479.0 159.06778 3398031.0 159.091614 2650971.0 160.074951 826781.0 160.09436 134330.0 161.04747 47315.0 161.078812 54457.0 168.066849 5521.0 168.080872 14970.0 168.606857 4411.0 169.076263 19536.0 170.059921 4960.0 170.080719 4646.0 171.091507 21011.0 172.075058 36473.0 183.091736 24484.0 184.075729 7073.0 184.097 5540.0 185.070679 44321.0 185.107834 5342.0 186.091095 23771.0 187.086365 1845811.0 188.089813 139761.0 197.069794 4472.0 199.086105 34046.0 201.101974 108526.0 210.205978 5515.0 212.12883 4825.0 213.101395 13706.0 226.1465 16396.0 236.782547 3991.0 241.133255 22286.0 249.058167 3675.0 253.132248 5568.0 255.148148 57413.0 256.151062 5794.0 266.153503 6027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117650 PEPMASS=295.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056305 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14?,18+,19?/m0/s1 INCHIAUX=KMPWYEUPVWOPIM-VKFAAQBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117650 SCANS=15216 51.023441 5333.0 53.039131 9083.0 55.05468 62576.0 56.042419 3279.0 56.049961 50558.0 57.057831 4181.0 58.065529 36616.0 65.039001 60027.0 66.006943 3593.0 66.046753 5717.0 67.042091 20999.0 67.054604 319874.0 67.287376 3242.0 68.049896 64229.0 69.05764 42117.0 69.070236 16120.0 70.065498 86190.0 71.487717 3696.0 77.039162 4500.0 79.054497 997252.0 80.049713 184474.0 80.054977 4633.0 80.061974 3860.0 81.058037 30423.0 81.070137 1537878.0 82.065353 318032.0 83.073174 7479.0 84.080887 43484.0 86.060013 4456.0 91.054382 127224.0 92.239342 3528.0 92.38134 5126.0 93.057419 22156.0 93.069977 110643.0 94.065231 113574.0 94.07827 4665.0 95.049149 8525.0 95.073082 74031.0 95.085709 85543.0 96.080818 136794.0 102.767113 3500.0 103.053978 3785.0 104.287003 4954.0 105.044937 3533.0 105.069847 113309.0 106.065086 46812.0 107.072777 20026.0 107.085297 73441.0 108.080673 217464.0 108.093201 6415.0 109.064636 15197.0 109.088516 21600.0 109.101143 14341.0 110.096397 149415.0 115.054153 25709.0 117.069748 22684.0 118.06485 7586.0 119.072899 7204.0 119.086021 5790.0 120.080566 48591.0 121.088303 7092.0 122.096367 113009.0 124.112099 68363.0 125.310829 3855.0 128.049423 56858.0 130.065063 903147.0 131.084518 3806.0 132.080658 96523.0 133.052017 21606.0 134.096329 265713.0 135.104324 57629.0 136.111984 107922.0 138.127457 40977.0 142.065063 430069.0 143.072845 231593.0 144.080704 215819.0 144.093567 5441.0 146.059418 7870.0 146.096252 14929.0 148.111893 15760.0 154.064941 332731.0 155.072723 56846.0 156.044174 55481.0 156.080658 518357.0 157.088791 8480.0 158.059677 47975.0 159.067673 79709.0 160.075714 6757.0 166.065033 86627.0 166.122589 134031.0 167.072723 172695.0 168.080643 570582.0 169.075714 90276.0 169.089539 18065.0 170.060318 14068.0 170.096176 56098.0 171.06662 4678.0 171.091385 44409.0 172.075394 140957.0 174.088242 3983.0 180.080658 242532.0 180.098618 8878.0 181.073898 57620.0 181.089249 20704.0 182.062576 3885.0 182.082687 14938.0 182.097733 58982.0 183.065933 3834.0 183.091324 77059.0 184.075607 116305.0 184.112091 5115.0 185.083084 14931.0 185.105576 4226.0 186.091446 8674.0 191.072556 7249.0 192.080841 45126.0 193.088562 43787.0 194.096481 133079.0 195.089661 37933.0 196.075943 5859.0 196.111984 103807.0 197.106888 111373.0 204.08075 47220.0 205.08876 38778.0 206.096558 93561.0 207.087402 5863.0 207.105164 21999.0 208.1129 57333.0 209.106461 47936.0 210.092178 5078.0 210.127396 25016.0 212.107132 8251.0 214.122849 8737.0 217.08812 7974.0 218.095825 57734.0 219.10611 49925.0 220.112793 49492.0 221.106354 76755.0 222.111145 67425.0 223.122665 121385.0 224.14328 27910.0 225.11908 3786.0 231.102905 7894.0 232.112793 34950.0 233.120316 15643.0 234.127655 167014.0 235.122055 174686.0 236.130615 40603.0 238.158188 7686.0 246.128159 31919.0 247.121155 26212.0 248.143555 88225.0 249.137695 30412.0 250.156052 5804.0 252.136902 35641.0 265.169342 5385.0 266.153168 18747.0 267.186035 8187.0 275.153107 14405.0 277.169434 943866.0 295.179962 9080778.0 318.871948 4221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117651 PEPMASS=325.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(4-fluorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1 INCHI=InChI=1S/C19H17FN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-9,16-17,21-22H,10H2,1H3 INCHIAUX=JIQYBJXVKDJNDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117651 SCANS=15217 60.044842 315950.0 60.048111 15195.0 65.039032 13492.0 74.096626 8060.0 88.039459 5569794.0 91.054199 81521.0 92.049652 134213.0 103.054268 87151.0 104.049294 51933.0 109.044746 417162.0 110.060013 15966.0 115.054161 541226.0 116.048973 35223.0 117.057373 65598.0 117.069572 9777.0 118.065208 77733.0 121.044647 370440.0 122.039726 34911.0 124.05571 139209.0 128.049179 40137.0 130.065033 743239.0 132.080582 29626.0 133.044632 319498.0 133.055801 12101.0 134.040253 37086.0 135.04776 7401.0 135.059937 16724.0 136.055679 422447.0 139.055252 35297.0 140.049164 63794.0 142.065063 822856.0 143.072891 346025.0 144.043701 104658.0 144.080261 108081.0 145.051895 208320.0 146.060959 25308.0 154.064926 8595.0 156.06778 33605.0 157.974579 9138.0 158.095795 53222.0 160.075562 4126495.0 161.063705 29130.0 164.83754 7877.0 165.070938 11638.0 170.05986 388257.0 171.060471 64324.0 174.894409 8552.0 177.069733 82386.0 178.066574 12092.0 183.060745 42802.0 185.075775 11797.0 188.070816 12155.0 189.068604 8098.0 190.07692 10044.0 191.085953 120801.0 192.08107 16350.0 194.061172 9707.0 196.066757 505027.0 197.075729 272332.0 198.071136 9819.0 202.086151 2114645.0 203.07312 16391.0 204.080154 114907.0 205.066772 18067.0 205.087799 148213.0 209.077759 52190.0 210.085175 26480.0 211.092987 307835.0 216.080734 14283.0 217.088394 1264320.0 218.096268 2342688.0 219.080338 40315.0 219.101364 9329.0 220.067841 257885.0 221.075958 1109699.0 222.07016 1219855.0 223.078934 2340363.0 224.086716 2070011.0 225.070572 11291.0 229.074646 27568.0 235.079117 188091.0 236.086731 1891075.0 237.094513 761899.0 238.10231 31695764.0 239.096771 36261.0 248.086151 167129.0 265.111359 118563.0 276.082428 11261.0 296.107819 31129.0 308.108582 100587.0 325.134003 3670501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117652 PEPMASS=323.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 1-(4-fluorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1 INCHI=InChI=1S/C19H17FN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-9,16-17,21-22H,10H2,1H3 INCHIAUX=JIQYBJXVKDJNDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117652 SCANS=15218 53.254669 2016.0 64.960297 2081.0 66.759506 2469.0 73.970306 2804.0 92.400757 3996.0 104.310738 2966.0 131.307053 2344.0 154.497803 1957.0 158.007736 2386.0 161.779221 2378.0 163.880905 2693.0 174.955795 2465.0 214.065567 4588.0 216.082352 9810.0 234.07254 226314.0 236.088226 181498.0 240.499329 2250.0 323.120361 118589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117653 PEPMASS=394.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C21H19N3O3S/c1-3-26-15-10-8-14(9-11-15)20-22-18(13(2)27-20)12-28-21-23-17-7-5-4-6-16(17)19(25)24-21/h4-11H,3,12H2,1-2H3,(H,23,24,25) INCHIAUX=XFNBMSHPJYQJEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117653 SCANS=15219 58.285431 3047.0 66.733948 3484.0 69.033859 20611.0 92.367172 3749.0 97.464729 2953.0 104.272301 4481.0 119.049232 13843.0 120.044357 745669.0 147.080551 15376.0 148.075607 1312370.0 173.084213 3041.0 187.063324 4076.0 188.070435 561356.0 189.103287 3607.0 216.101791 4228706.0 216.925797 3688.0 257.127686 16192.0 362.067108 4642.0 377.261353 3188.0 394.120514 13160.0 414.400543 3258.0 596.824158 3204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117654 PEPMASS=416.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C21H19N3O3S/c1-3-26-15-10-8-14(9-11-15)20-22-18(13(2)27-20)12-28-21-23-17-7-5-4-6-16(17)19(25)24-21/h4-11H,3,12H2,1-2H3,(H,23,24,25) INCHIAUX=XFNBMSHPJYQJEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117654 SCANS=15220 68.616188 3092.0 69.033913 5805.0 73.493523 2335.0 73.528038 2436.0 74.85289 2308.0 82.384483 3477.0 83.706779 3073.0 92.366463 3179.0 97.368408 3507.0 102.195938 2670.0 107.304123 2472.0 119.049011 4397.0 120.044388 355402.0 148.075638 470402.0 156.310547 3178.0 188.070511 174025.0 188.089828 6235.0 201.009064 37656.0 216.101852 608104.0 267.608795 3125.0 416.103394 753928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117655 PEPMASS=392.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C21H19N3O3S/c1-3-26-15-10-8-14(9-11-15)20-22-18(13(2)27-20)12-28-21-23-17-7-5-4-6-16(17)19(25)24-21/h4-11H,3,12H2,1-2H3,(H,23,24,25) INCHIAUX=XFNBMSHPJYQJEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117655 SCANS=15221 55.42421 2769.0 57.975189 632778.0 61.995522 2509.0 77.099739 2675.0 85.296768 2556.0 92.374634 2303.0 94.337486 2687.0 103.82618 2750.0 116.037872 13664.0 118.029747 2692.0 136.203125 3390.0 145.04068 2881.0 145.135971 2481.0 176.004929 28505.0 176.888138 2827.0 177.012878 1301189.0 187.477234 2703.0 236.046097 3654.0 243.047699 4918.0 264.720123 2855.0 268.280273 2816.0 293.968445 3244.0 358.128113 2804.0 371.975586 2621.0 392.107452 256804.0 410.478546 2857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117656 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=VGALFAWDSNRXJK-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117656 SCANS=15222 51.067699 2821.0 63.023628 6331.0 64.193893 2995.0 65.038963 174628.0 84.937973 5856.0 87.254257 3873.0 88.039612 17291.0 89.038773 5178.0 90.046768 5451.0 90.830566 14816.0 91.054321 11777315.0 91.279114 13327.0 96.937958 6995.0 102.948372 25965.0 104.296173 3739.0 114.948196 7860.0 118.942711 4275.0 132.080093 4043.0 132.958359 7239.0 137.964447 3313.0 153.959076 7786.0 155.974365 55963.0 156.982513 3975.0 159.101059 3358.0 164.069656 28467.0 177.955444 24827.0 178.086472 29815.0 182.96225 3596.0 200.972137 55121.0 224.091248 393207.0 226.043015 18985.0 228.021942 2988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117657 PEPMASS=222.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=VGALFAWDSNRXJK-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117657 SCANS=15223 63.560848 2459.0 70.029411 31935.0 71.013489 153606.0 72.008728 52035.0 86.024498 3965.0 86.78759 2214.0 91.424271 2287.0 104.310272 2490.0 104.691177 2184.0 107.050179 43397.0 112.003777 15867.0 114.019661 250611.0 118.685143 2569.0 121.029427 2777.0 131.049927 4022.0 133.066025 7147.0 141.221161 2407.0 161.061035 13584.0 205.050415 40569.0 221.214859 2514.0 221.842041 10772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117658 PEPMASS=246.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1 INCHIAUX=VGALFAWDSNRXJK-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117658 SCANS=15224 54.77882 1932.0 66.670723 1805.0 69.50161 1847.0 73.932312 1930.0 92.392693 3197.0 97.224548 2089.0 136.2285 3202.0 211.943497 2270.0 246.073364 187340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117659 PEPMASS=316.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-methyl(2H-benzo[3,4-d]1,3-dioxolen-5-yl))carboxamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc3c(cc2C)OCO3)cc1OC INCHI=InChI=1S/C17H17NO5/c1-10-6-15-16(23-9-22-15)8-12(10)18-17(19)11-4-5-13(20-2)14(7-11)21-3/h4-8H,9H2,1-3H3,(H,18,19) INCHIAUX=HPPOQVMYMMZSHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117659 SCANS=15225 51.023411 5749.0 53.03912 67656.0 53.689159 2763.0 55.018291 3638.0 55.054581 4054.0 58.282131 2572.0 65.038918 15227.0 66.046822 36110.0 67.054268 2532.0 68.025681 4777.0 68.997513 24032.0 69.03376 6606.0 73.937752 3144.0 77.039001 14337.0 79.054527 158134.0 81.033577 15375.0 81.070198 38846.0 82.041389 7058.0 91.054153 12935.0 92.025681 5229.0 92.049797 2922.0 94.041481 84320.0 94.064758 4922.0 95.012772 4271.0 95.049339 27069.0 97.028587 4006.0 98.036072 25469.0 99.170387 3371.0 104.262772 3049.0 105.033188 19283.0 107.04911 29537.0 108.05661 2986.0 109.028419 74088.0 109.064812 91832.0 111.007843 23118.0 111.043793 4537.0 121.028503 12203.0 122.026787 5589.0 122.036247 134808.0 123.043533 4504.0 124.051872 319993.0 126.031143 84890.0 135.044067 63307.0 136.610062 2997.0 137.023865 3977.0 137.059875 4883.0 139.075348 204579.0 141.054733 15001.0 148.038864 5429.0 150.05484 161648.0 154.025879 14162.0 155.058502 3036.0 155.070114 116622.0 165.054535 3130577.0 178.04895 22379.0 220.572571 2985.0 316.117493 1669254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117660 PEPMASS=338.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-methyl(2H-benzo[3,4-d]1,3-dioxolen-5-yl))carboxamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc3c(cc2C)OCO3)cc1OC INCHI=InChI=1S/C17H17NO5/c1-10-6-15-16(23-9-22-15)8-12(10)18-17(19)11-4-5-13(20-2)14(7-11)21-3/h4-8H,9H2,1-3H3,(H,18,19) INCHIAUX=HPPOQVMYMMZSHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117660 SCANS=15226 62.312778 2335.0 83.564758 2280.0 156.952545 2332.0 157.927429 2486.0 164.540741 2325.0 211.356949 2243.0 338.099365 794842.0 356.109894 11941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117661 PEPMASS=314.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(6-methyl(2H-benzo[3,4-d]1,3-dioxolen-5-yl))carboxamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc3c(cc2C)OCO3)cc1OC INCHI=InChI=1S/C17H17NO5/c1-10-6-15-16(23-9-22-15)8-12(10)18-17(19)11-4-5-13(20-2)14(7-11)21-3/h4-8H,9H2,1-3H3,(H,18,19) INCHIAUX=HPPOQVMYMMZSHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117661 SCANS=15227 50.442551 1864.0 51.388142 1993.0 51.900459 2003.0 71.371178 2275.0 73.947037 2289.0 103.564247 2138.0 103.707291 2124.0 104.276627 2713.0 105.021744 4122.0 118.642937 2508.0 120.04557 3874.0 121.053062 14825.0 123.008377 9231.0 148.040726 15343.0 149.047638 2486.0 255.05397 4596.0 256.061432 11961.0 270.07663 9268.0 271.083191 4054.0 284.055481 12000.0 286.110107 8387.0 314.062073 3228.0 314.103699 96316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117662 PEPMASS=406.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C21H24ClNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=XPGFHNDBGHFQQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117662 SCANS=15228 58.831619 4017.0 64.014664 4088.0 66.373718 3315.0 67.906563 3086.0 74.691589 3241.0 82.875282 3365.0 90.970901 3643.0 104.287071 3725.0 106.064728 4806.0 111.177727 3338.0 132.08075 5269.0 134.059586 7668.0 134.096512 5688.0 144.078812 10002.0 150.054382 26860.0 160.075394 490890.0 161.083664 7141.0 162.090927 84096.0 178.049881 58661.0 185.001404 3937.0 188.070282 715259.0 199.603424 3546.0 205.320328 4917.0 206.080856 8769441.0 206.846405 4715.0 248.127579 2934038.0 266.080536 5108.0 267.051056 4876.0 267.087677 19194.0 268.096527 15244.0 286.06131 6470.0 295.082123 27245.0 296.089874 44393.0 302.057007 23582.0 310.107086 4539.0 314.057617 38493.0 316.036896 16814.0 330.051422 16591.0 331.059235 35550.0 346.083801 122278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117663 PEPMASS=404.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C21H24ClNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=XPGFHNDBGHFQQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117663 SCANS=15229 59.065239 2720.0 68.997902 3434.0 73.957077 2786.0 73.961517 4028.0 129.233322 2879.0 130.066116 14440.0 141.98259 1662945.0 142.066315 5559.0 144.044785 3789.0 146.061203 23476.0 148.040314 41065.0 149.047958 11389.0 157.006073 228226.0 157.978943 3580.0 158.061035 99369.0 160.076736 197118.0 162.055984 36875.0 164.048309 3638.0 172.040268 3943.0 174.056351 37401.0 175.064682 3014.0 181.762543 2924.0 186.055969 6961.0 191.059097 6266.0 202.124268 3074.0 203.058777 67938.0 204.066376 35381.0 209.042038 6054.0 210.055161 4186.0 223.048248 16115.0 235.04863 61303.0 236.070465 3841.0 237.080338 3516.0 238.050797 16220.0 246.113358 224103.0 264.066467 4391.0 265.075165 13796.0 266.082306 5058.0 292.06189 10145.0 293.069031 3923.0 300.042877 5791.0 302.058655 4188.0 312.04184 4473.0 314.022461 3203.0 314.537689 2739.0 328.03772 15082.0 329.046173 3251.0 344.069275 13314.0 362.080841 3514.0 404.126862 1705039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117664 PEPMASS=428.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C21H24ClNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=XPGFHNDBGHFQQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117664 SCANS=15230 55.831081 2689.0 56.055099 2475.0 60.36684 2282.0 67.971977 2441.0 73.953529 2347.0 80.347717 2423.0 152.344803 2839.0 184.073456 17880.0 228.062851 33516.0 332.739899 3186.0 386.031342 2954.0 386.075623 169815.0 428.122711 2533608.0 446.136749 26465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117665 PEPMASS=450.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O INCHI=InChI=1S/C21H24ClNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=XPGFHNDBGHFQQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117665 SCANS=15231 50.2047 2474.0 63.94368 2236.0 69.517647 2274.0 92.393593 2943.0 98.02343 2121.0 141.982208 51396.0 154.970932 2346.0 158.061249 3724.0 160.076721 3613.0 170.101486 2375.0 185.431778 2512.0 241.366928 2715.0 246.11348 4691.0 404.125977 68337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117666 PEPMASS=253.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-4-hydroxy-7-methyl-3-nitrochromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(=O)c([N+](=O)[O-])c(O)c2cc1Cl INCHI=InChI=1S/C10H6ClNO5/c1-4-2-7-5(3-6(4)11)9(13)8(12(15)16)10(14)17-7/h2-3,13H,1H3 INCHIAUX=ARQXTWGOJYMQRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117666 SCANS=15232 51.130299 2293.0 51.27676 2312.0 73.873909 2121.0 102.665833 2437.0 130.029572 2914.0 151.060806 2418.0 209.996353 19480.0 253.986252 1909758.0 284.573669 2360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117667 PEPMASS=306.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-dichlorophenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(Cl)ccc1Cl)N1CCc2ccccc2C1 INCHI=InChI=1S/C16H13Cl2NO/c17-13-5-6-15(18)14(9-13)16(20)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2 INCHIAUX=DTNCKZCYLUPFQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117667 SCANS=15233 54.15247 2565.0 56.821831 2583.0 62.539558 2814.0 62.9636 13824.0 70.613693 2901.0 73.946777 3916.0 74.898567 2862.0 79.054314 6534.0 84.978767 4400.0 84.984207 107605.0 85.213867 2635.0 90.976952 3436.0 91.0485 3672.0 91.054443 62713.0 92.367592 3449.0 93.07003 66968.0 104.117699 2676.0 105.069946 41343.0 107.085457 14565.0 107.967178 5484.0 108.983742 5355.0 110.558533 3072.0 112.978661 16230.0 115.05423 118062.0 116.062233 3067.0 117.069847 198892.0 120.960693 47407.0 126.994507 11152.0 128.001968 15532.0 132.080643 4678.0 135.080475 6867.0 142.064819 16169.0 142.34671 2624.0 144.961151 14171.0 149.770035 2626.0 158.976501 2965.0 160.075287 22146.0 171.971375 48927.0 172.955444 4077875.0 190.966064 55151.0 201.982635 5236.0 306.044342 2098982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117668 PEPMASS=328.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-dichlorophenyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(Cl)ccc1Cl)N1CCc2ccccc2C1 INCHI=InChI=1S/C16H13Cl2NO/c17-13-5-6-15(18)14(9-13)16(20)19-8-7-11-3-1-2-4-12(11)10-19/h1-6,9H,7-8,10H2 INCHIAUX=DTNCKZCYLUPFQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117668 SCANS=15234 60.630089 2003.0 63.552872 2195.0 73.120163 2041.0 73.947617 2248.0 91.419746 2254.0 98.984177 3875.0 104.279022 3481.0 135.685287 2536.0 136.19725 2963.0 165.05455 4278.0 297.927002 2590.0 328.026245 81533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117669 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117669 SCANS=15235 52.702862 37122.0 57.034031 2056473.0 59.013359 438625.0 63.02356 174292.0 65.002808 2507744.0 67.018494 225366.0 68.997704 435403.0 69.034348 86298.0 74.923393 37989.0 79.055153 323999.0 79.521294 38600.0 80.02636 88944.0 81.03434 35819716.0 82.41272 43606.0 82.571533 48190.0 83.013588 8409998.0 92.395027 68997.0 93.034462 3532130.0 95.013649 396439.0 95.050087 885271.0 99.045067 684331.0 105.034813 53068.0 107.005638 98880.0 107.013817 2546258.0 107.050133 66394.0 108.021797 104470.0 109.029167 57554.0 111.045036 218845.0 117.034401 101083.0 119.050194 28216650.0 121.029503 276593.0 122.037361 468175.0 123.045128 37853212.0 124.01622 82419.0 125.024307 12208784.0 130.042038 53803.0 135.045471 622841.0 137.023926 85778.0 138.031418 50887.0 143.050598 58639.0 145.029449 182025.0 145.06604 641524.0 147.044952 847291.0 149.024216 855392.0 151.003601 5057887.0 152.011536 47294.0 159.081131 75491.0 161.061035 274212.0 163.076523 444602.0 165.019394 190070.0 165.05452 153866.0 166.027298 1147146.0 167.035019 55288652.0 169.065811 270883.0 170.022095 42275.0 171.044922 384467.0 172.053589 71635.0 179.035034 2188099.0 185.06131 385585.0 187.07663 937817.0 189.05574 5511652.0 211.077179 337352.0 229.086945 904612.0 255.065948 294528.0 273.076996 73828344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117670 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117670 SCANS=15236 59.092621 1955.0 64.259354 2307.0 65.003036 3289.0 76.337227 2098.0 81.034348 34163.0 82.404129 2134.0 83.01371 10122.0 85.214653 2499.0 92.38546 2544.0 95.04863 2147.0 119.05011 30238.0 123.045189 34757.0 125.024712 9634.0 136.217453 2156.0 151.00383 3540.0 167.034882 49216.0 189.056015 3839.0 226.87764 2976.0 273.076874 74447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117671 PEPMASS=275.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117671 SCANS=15237 50.751579 3096.0 51.023449 7023.0 53.039021 15949.0 55.619011 2960.0 67.018082 35007.0 68.997269 10008.0 77.038803 7491.0 79.054428 99100.0 81.033798 13794.0 84.959969 4079.0 85.028633 30349.0 95.048973 30036.0 105.044777 7144.0 106.762894 6152.0 107.049042 10586054.0 107.336731 5768.0 111.00666 3899.0 121.064911 29191.0 122.598633 3846.0 123.043648 66220.0 127.02803 5845.0 127.038712 136419.0 131.048447 3609.0 149.059708 115236.0 151.038879 200802.0 153.017715 7822.0 155.034119 6099.0 169.049332 1036270.0 181.048843 16191.0 210.769012 3350.0 234.949051 3450.0 234.987427 4109.0 257.079285 6941.0 268.954376 3539.0 275.090851 386961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117672 PEPMASS=275.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117672 SCANS=15238 50.74437 2633.0 51.023399 4176.0 53.039009 20475.0 54.926041 2479.0 55.01828 3746.0 67.018242 18595.0 79.054497 43918.0 81.033684 4254.0 82.393288 4174.0 84.95929 3615.0 85.028648 15087.0 95.049263 13391.0 104.279114 3299.0 105.045227 3165.0 106.763397 3351.0 107.049187 4512227.0 121.064987 13003.0 123.043648 28415.0 123.052689 3360.0 127.038544 39076.0 149.059891 39940.0 151.038895 83639.0 169.049515 422653.0 181.049149 4351.0 275.09137 131163.0 275.121002 5164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117673 PEPMASS=547.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117673 SCANS=15239 63.906551 2772.0 72.793091 2618.0 75.022423 2611.0 81.034157 21721.0 82.918732 2455.0 83.013603 4858.0 92.399193 3352.0 93.034462 3187.0 119.050003 25555.0 120.777901 2789.0 123.044708 49054.0 125.024261 13815.0 130.192429 2817.0 151.002777 2765.0 167.034393 65679.0 179.035614 2920.0 204.638809 2619.0 273.07663 135911.0 275.846344 2647.0 301.290558 2747.0 310.778351 2522.0 331.043427 2997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117674 PEPMASS=547.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phloretin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 INCHIAUX=VGEREEWJJVICBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117674 SCANS=15240 52.741928 2808.0 57.673229 2632.0 62.060162 2632.0 68.826012 2638.0 81.034416 3285.0 92.386818 2863.0 115.34803 2161.0 119.051102 3643.0 123.045097 16046.0 125.024513 3849.0 127.902542 2423.0 167.035416 16490.0 208.735428 8937.0 258.11322 3002.0 273.077087 32551.0 431.894012 3846.0 546.536072 2735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117675 PEPMASS=346.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(1-methylbeta-carbolin-3-yl)carbonylamino]benzoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12 INCHI=InChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26) INCHIAUX=JXKKWYPQTJBSEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117675 SCANS=15241 73.946007 3360.0 92.049408 13205.0 92.368393 3749.0 104.275818 4051.0 108.707611 2829.0 120.044487 216634.0 120.818336 3244.0 146.023727 3613.0 153.055893 4400.0 154.06517 198008.0 155.060669 2878.0 167.05336 4228.0 168.939987 3131.0 180.067841 7017.0 181.076035 935425.0 199.086655 4879469.0 201.090393 12616.0 209.070602 6162.0 210.222504 3303.0 222.101837 44559.0 227.081467 1465583.0 281.603149 3721.0 304.149231 18906.0 305.153107 89644.0 313.148376 3243.0 328.107635 151537.0 346.118378 1543833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117676 PEPMASS=344.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(1-methylbeta-carbolin-3-yl)carbonylamino]benzoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12 INCHI=InChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26) INCHIAUX=JXKKWYPQTJBSEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117676 SCANS=15242 50.13414 2924.0 92.050621 228245.0 92.374443 3222.0 104.279266 3506.0 115.474274 2270.0 118.030151 5860.0 136.040421 257085.0 140.050842 23790.0 157.962173 2914.0 162.019226 10865.0 169.041 12213.0 175.921585 2664.0 180.069229 5393.0 181.077286 1079323.0 206.073013 31316.0 212.058472 4063.0 257.108521 3616.0 270.103546 11063.0 272.118866 4427.0 284.083679 17074.0 298.099243 4448.0 300.114319 490264.0 300.625519 2487.0 326.093231 5395.0 343.983459 30877.0 344.104218 732884.0 656.315125 2643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117677 PEPMASS=689.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(1-methylbeta-carbolin-3-yl)carbonylamino]benzoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12 INCHI=InChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26) INCHIAUX=JXKKWYPQTJBSEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117677 SCANS=15243 73.951134 3002.0 82.396889 2964.0 83.51963 3059.0 88.753159 2842.0 92.050529 80827.0 118.649467 3247.0 136.040421 73792.0 136.207947 3873.0 140.050446 4385.0 149.102036 3167.0 181.077377 341586.0 189.059708 3664.0 206.072372 4127.0 284.084015 4834.0 300.11438 142245.0 344.104218 420275.0 688.100037 3240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117678 PEPMASS=368.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(1-methylbeta-carbolin-3-yl)carbonylamino]benzoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12 INCHI=InChI=1S/C20H15N3O3/c1-11-18-14(12-6-2-4-8-15(12)22-18)10-17(21-11)19(24)23-16-9-5-3-7-13(16)20(25)26/h2-10,22H,1H3,(H,23,24)(H,25,26) INCHIAUX=JXKKWYPQTJBSEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117678 SCANS=15244 50.930351 2105.0 52.63409 1979.0 60.532162 2244.0 68.084999 2187.0 79.737694 2357.0 114.590729 2355.0 118.639526 2262.0 136.567474 2121.0 199.085938 4064.0 210.579361 2921.0 249.063171 58458.0 267.107513 2425.0 368.100281 215309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117679 PEPMASS=394.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl}-N-(3-methylphenyl)car boxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3cccc(C)c3)cc2)n1 INCHI=InChI=1S/C22H23N3O2S/c1-3-5-18-13-20(26)25-22(24-18)28-14-16-8-10-17(11-9-16)21(27)23-19-7-4-6-15(2)12-19/h4,6-13H,3,5,14H2,1-2H3,(H,23,27)(H,24,25,26) INCHIAUX=YFFZBDJDBQOLAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117679 SCANS=15245 53.0392 3703.0 54.092541 2432.0 54.133659 2945.0 61.858318 2718.0 65.038971 5156.0 66.046768 106231.0 67.054657 13622.0 67.282448 3004.0 68.026062 3336.0 73.964844 3582.0 80.699257 2772.0 89.038673 53628.0 90.046494 23206.0 91.054283 15106.0 92.39341 2824.0 94.041237 11027.0 95.049187 6054.0 104.048981 10370.0 104.300667 4370.0 105.033493 34315.0 105.069946 3898.0 106.065041 12220.0 107.048653 23327.0 112.075447 22190.0 118.041168 695392.0 119.048973 63445.0 121.010498 18625.0 122.036179 43958.0 131.073044 3620.0 132.044235 249158.0 136.230301 3702.0 148.021301 67235.0 149.005356 202155.0 154.031937 15487.0 155.081482 12519.0 156.001648 3282.0 158.016479 88370.0 165.048004 14348.0 168.08049 3096.0 169.075256 5277.0 169.100922 19601.0 170.083557 6359.0 176.015747 5592.0 179.085541 19198.0 180.080368 33968.0 181.087997 133777.0 185.070816 3939.0 190.063751 4572.0 191.072983 12036.0 194.096619 21060.0 195.064133 2845.0 195.103653 15073.0 196.111801 277784.0 197.07132 37231.0 197.10672 6523.0 198.078476 89934.0 206.096939 15425.0 209.083008 11506.0 211.086029 55269.0 215.118179 3447.0 216.034317 3102.0 223.098938 21624.0 224.106583 574886.0 225.102768 24664.0 226.07312 18752.0 226.109665 168027.0 227.116898 5610.0 228.101974 4916.0 230.049896 25470.0 231.057953 4760.0 238.068008 18327.0 253.095795 4056.0 254.104004 6096.0 259.089752 113149.0 265.132263 6132.0 276.056702 3834.0 287.084198 169272.0 288.057312 4523.0 291.079254 19059.0 305.094666 339171.0 306.067688 5917.0 376.145386 28661.0 394.088165 32332.0 394.157227 320463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117680 PEPMASS=392.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl}-N-(3-methylphenyl)car boxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3cccc(C)c3)cc2)n1 INCHI=InChI=1S/C22H23N3O2S/c1-3-5-18-13-20(26)25-22(24-18)28-14-16-8-10-17(11-9-16)21(27)23-19-7-4-6-15(2)12-19/h4,6-13H,3,5,14H2,1-2H3,(H,23,27)(H,24,25,26) INCHIAUX=YFFZBDJDBQOLAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117680 SCANS=15246 54.74017 2504.0 57.975239 405880.0 61.987869 5311.0 72.978577 2875.0 81.045197 3625.0 106.066368 20326.0 109.011993 3198.0 109.076752 4349.0 116.050346 12257.0 121.012154 3163.0 123.027496 11576.0 135.056122 13190.0 136.994934 4968.0 137.006592 123744.0 137.072083 138617.0 140.005249 24709.0 153.013199 5547.0 168.036346 31346.0 169.044296 56195.0 171.995193 30753.0 181.044266 22666.0 182.051727 13905.0 182.069061 4969.0 196.063629 5886.0 197.073914 3473.0 197.615982 2545.0 199.387604 2877.0 205.943619 2697.0 209.853943 5549.0 212.095291 6017.0 216.145599 2652.0 223.102737 3267.0 225.103546 234809.0 227.08342 5311.0 228.053802 28886.0 240.048935 42561.0 242.065231 5762.0 247.087646 5441.0 249.103821 10421.0 250.100006 3272.0 254.064102 62892.0 256.079712 24721.0 280.067596 16236.0 299.169464 3126.0 349.137573 4673.0 358.156219 543011.0 361.106537 12450.0 392.144073 1275414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117681 PEPMASS=416.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl}-N-(3-methylphenyl)car boxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3cccc(C)c3)cc2)n1 INCHI=InChI=1S/C22H23N3O2S/c1-3-5-18-13-20(26)25-22(24-18)28-14-16-8-10-17(11-9-16)21(27)23-19-7-4-6-15(2)12-19/h4,6-13H,3,5,14H2,1-2H3,(H,23,27)(H,24,25,26) INCHIAUX=YFFZBDJDBQOLAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117681 SCANS=15247 69.06707 2437.0 85.818192 2477.0 93.951424 2687.0 278.061554 5948.0 280.075836 8831.0 289.742004 2853.0 416.139557 1828576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117682 PEPMASS=785.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={4-[(4-hydroxy-6-propylpyrimidin-2-ylthio)methyl]phenyl}-N-(3-methylphenyl)car boxamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCc2ccc(C(=O)Nc3cccc(C)c3)cc2)n1 INCHI=InChI=1S/C22H23N3O2S/c1-3-5-18-13-20(26)25-22(24-18)28-14-16-8-10-17(11-9-16)21(27)23-19-7-4-6-15(2)12-19/h4,6-13H,3,5,14H2,1-2H3,(H,23,27)(H,24,25,26) INCHIAUX=YFFZBDJDBQOLAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117682 SCANS=15248 55.51461 3413.0 57.975208 311923.0 61.266548 3668.0 68.370644 3650.0 92.39798 5327.0 106.066513 6818.0 116.050331 3573.0 121.011276 5570.0 132.046631 4030.0 135.056046 13738.0 137.006866 93986.0 137.072113 130870.0 140.005203 22109.0 153.013321 4540.0 158.050858 3706.0 165.801819 3876.0 168.036331 37819.0 169.044052 79230.0 171.995941 30336.0 181.044205 25691.0 182.051682 8838.0 194.107895 3546.0 208.743698 15547.0 216.083786 4832.0 225.103333 153711.0 227.082123 5097.0 228.053909 8926.0 240.048599 30409.0 249.101425 6545.0 252.076401 4290.0 254.06395 111174.0 254.09021 5248.0 256.080231 23373.0 280.067963 15470.0 298.076324 4260.0 304.957092 4005.0 349.138153 4528.0 358.156128 549227.0 360.162964 5013.0 361.105804 8351.0 391.136597 4389.0 392.144012 1463441.0 695.753418 4001.0 762.013489 3749.0 803.262329 5188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117683 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GELSEMINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC12CN(C)C3C4COC(CC41)C1(C(O)=Nc4ccccc41)C32 INCHI=InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13?,15?,16?,17-,19-,20-/m0/s1 INCHIAUX=NFYYATWFXNPTRM-ZIWPNRSCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117683 SCANS=15249 53.17466 3193.0 54.034389 8311.0 56.0499 8157.0 58.065559 67762.0 67.054581 4227.0 68.049744 25717.0 70.065453 4005248.0 72.080887 26638.0 73.052437 4181.0 78.563423 3545.0 79.054207 13717.0 81.033867 24566.0 84.080887 4282.0 86.054207 6898.0 86.060204 171979.0 88.075798 104629.0 91.054237 117067.0 93.069832 24796.0 94.065063 46665.0 96.080818 14110.0 98.059921 4546.0 103.05397 16086.0 104.291908 3568.0 105.069893 64632.0 106.065407 4689.0 107.072647 5924.0 108.080742 20726.0 109.088463 16549.0 115.053963 37757.0 116.061951 18537.0 117.069672 236674.0 118.658089 4788.0 119.050072 4364.0 119.085327 7780.0 120.044189 4810.0 120.08091 21231.0 121.06488 6363.0 121.088531 8570.0 122.096184 12846.0 128.049423 5128.0 129.069565 47150.0 130.064789 35570.0 131.04924 4356.0 131.085312 243011.0 131.379395 3304.0 132.044235 110159.0 132.08078 7047.0 133.088074 4837.0 134.059799 36501.0 134.09613 64700.0 135.104004 16235.0 136.111526 6433.0 141.07016 18962.0 144.056366 6361.0 144.080734 15865.0 146.05983 226722.0 146.095917 29793.0 147.104233 24608.0 148.075516 7886.0 148.112061 38426.0 150.091263 30915.0 158.059845 175642.0 158.096741 5636.0 159.067215 7685.0 159.080246 93638.0 160.039658 7093.0 160.075745 7656.0 160.111191 27529.0 161.119415 12979.0 162.054703 15745.0 162.127426 42460.0 165.069931 4108.0 165.11441 4136.0 168.08165 4946.0 170.060135 13059.0 172.075104 28253.0 176.107376 8241.0 180.080261 25768.0 182.059875 15894.0 182.096085 5979.0 183.06781 23295.0 184.075287 70690.0 190.065598 3249.0 190.121933 39200.0 191.087204 5231.0 191.130219 28289.0 192.079575 5191.0 194.09639 6574.0 195.067535 390556.0 196.075424 259455.0 196.096451 4215.0 197.083252 17267.0 198.090561 14398.0 203.072495 18079.0 204.080246 5031.0 206.095886 8296.0 208.07576 120643.0 208.111984 19158.0 209.08345 16060.0 210.090988 210549.0 210.127518 8318.0 216.079514 4577.0 217.087524 28214.0 218.095886 51851.0 219.105118 4022.0 220.075241 19882.0 220.112228 23877.0 221.083359 5578.0 222.09108 43649.0 230.096039 4368.0 231.102936 4508.0 233.082291 21416.0 234.090454 34912.0 234.126968 5271.0 235.144852 5199.0 236.106506 1084180.0 238.122314 169956.0 244.111496 7879.0 246.0905 15264.0 246.127228 5045.0 247.10022 5865.0 248.106537 35952.0 250.121277 6598.0 251.117645 22542.0 254.118774 3679.0 256.112579 15324.0 259.098541 5598.0 262.122101 48876.0 263.141632 6452.0 264.137512 20900.0 274.121094 38936.0 279.149536 7117.0 289.153778 16943.0 292.133636 12666.0 293.163513 8320.0 295.179932 4761.0 305.165466 7684.0 321.679657 5037.0 323.174561 6274382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117684 PEPMASS=359.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-[(2-fluorophenyl)methyl]piperazinyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1 INCHI=InChI=1S/C20H23FN2O3/c1-25-17-11-16(12-18(13-17)26-2)20(24)23-9-7-22(8-10-23)14-15-5-3-4-6-19(15)21/h3-6,11-13H,7-10,14H2,1-2H3 INCHIAUX=FFHSUCFCAFGRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117684 SCANS=15250 51.023499 7288.0 53.039089 69678.0 54.00206 3128.0 55.018478 7737.0 63.02343 3654.0 65.03891 15862.0 66.046623 20152.0 68.026047 44239.0 68.997757 7854.0 69.033836 6251.0 77.038971 28439.0 78.04705 3547.0 79.01799 44642.0 79.054573 131226.0 81.03363 22172.0 81.069946 30868.0 83.029221 8074.0 83.049332 7666.0 84.068413 5880.0 84.960243 4765.0 88.261429 3703.0 90.70372 3186.0 91.053947 3123.0 92.025848 55307.0 93.033653 6771.0 94.041527 73925.0 95.04924 62951.0 96.020447 4557.0 98.036484 2860.0 104.296928 4314.0 104.32473 3497.0 104.422699 3163.0 105.034042 27815.0 105.04464 18474.0 107.012779 56868.0 107.048988 27461.0 109.044838 594618.0 109.064636 210570.0 111.043831 7992.0 118.66526 3195.0 122.036209 1251328.0 125.059662 281771.0 130.065643 3614.0 135.055283 75153.0 137.059631 62766.0 152.087402 3669.0 155.07019 2972596.0 157.074753 4337.0 158.480759 3773.0 164.086548 4967.0 165.054596 4244634.0 178.086472 27919.0 183.060257 13233.0 185.441071 4748.0 193.113693 80702.0 199.055725 4633.0 208.096466 87275.0 210.111588 4197.0 213.070358 13143.0 215.050583 7786.0 218.080963 4494.0 220.096649 5962.0 226.042328 7592.0 227.049088 14669.0 234.11232 36198.0 241.065598 76480.0 242.073456 63063.0 243.043594 6119.0 258.06842 39363.0 273.091614 142183.0 316.133728 123006.0 336.801392 4292.0 359.176086 2836758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117685 PEPMASS=381.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-[(2-fluorophenyl)methyl]piperazinyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1 INCHI=InChI=1S/C20H23FN2O3/c1-25-17-11-16(12-18(13-17)26-2)20(24)23-9-7-22(8-10-23)14-15-5-3-4-6-19(15)21/h3-6,11-13H,7-10,14H2,1-2H3 INCHIAUX=FFHSUCFCAFGRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117685 SCANS=15251 52.735432 2218.0 60.545479 2239.0 67.323952 2229.0 82.411438 2597.0 84.959877 3085.0 85.169548 2405.0 86.472504 2119.0 92.391533 2565.0 139.696533 2309.0 143.285355 2292.0 175.265671 2546.0 210.584991 2877.0 381.15799 464822.0 399.166931 9188.0 400.970825 2465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117686 PEPMASS=187.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-Hydroxy-2-naphthoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2c1O INCHI=InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) INCHIAUX=SJJCQDRGABAVBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117686 SCANS=15252 69.482224 237180.0 92.392014 405924.0 104.296669 318490.0 106.561684 273713.0 115.055031 1049285.0 143.050323 231084848.0 187.040176 56844536.0 198.104095 251523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117687 PEPMASS=334.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SENECIPHYLLINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23 INCHI=InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 INCHIAUX=FCEVNJIUIMLVML-QPSVUOIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117687 SCANS=15253 50.015621 3589.0 50.40929 3181.0 51.023411 5532.0 52.082199 3748.0 53.002468 3648.0 53.03907 23135.0 54.03418 3930.0 55.018269 4544.0 55.054661 15480.0 55.151348 3382.0 56.049881 30793.0 57.03384 5013.0 58.065762 4368.0 59.049629 4347.0 59.38031 3066.0 65.038887 61452.0 67.042038 36445.0 67.054543 340701.0 68.049797 251783.0 69.033798 21126.0 69.057533 14089.0 69.070221 22970.0 70.065437 22948.0 70.46347 3420.0 71.432968 3177.0 77.038696 4879.0 79.054428 253353.0 80.049652 391384.0 81.033707 21286.0 81.057587 80153.0 81.069992 200662.0 82.065277 212233.0 83.049316 6736.0 84.044548 45195.0 84.080772 16792.0 84.959747 4433.0 85.05249 5696.0 86.060143 22236.0 91.05426 464837.0 92.049454 50930.0 92.36808 4166.0 93.057899 47656.0 93.06987 418039.0 94.065117 1342916.0 95.048889 56161.0 95.073196 43997.0 95.085533 119859.0 96.044159 47167.0 96.080711 440524.0 97.0289 4792.0 97.0644 4758.0 103.054047 252646.0 105.045128 4012.0 105.05793 35745.0 105.069687 235047.0 106.064812 59154.0 107.048981 16227.0 107.072746 85033.0 107.085213 50588.0 108.080544 309137.0 109.064651 309663.0 109.088181 27597.0 110.059853 75119.0 110.088341 6706.0 110.096313 156977.0 111.080254 5273.0 112.075272 28695.0 115.053932 4672.0 117.057266 4377.0 117.069656 19231.0 118.064888 204729.0 119.048813 5493.0 119.072807 35701.0 119.085121 28939.0 120.080643 1371036.0 121.064484 31417.0 121.088501 59701.0 122.086082 8204.0 122.096207 234530.0 123.080292 207262.0 123.090607 5034.0 125.05986 4813.0 128.060989 4301.0 129.069641 8278.0 131.085876 25213.0 132.080841 15442.0 133.064636 70085.0 133.100677 4936.0 134.095947 27550.0 135.079849 19393.0 136.075485 44783.0 138.091171 961878.0 139.098923 7410.0 140.107071 35639.0 141.069855 4574.0 142.076981 6609.0 143.085541 4563.0 144.080109 4370.0 144.092575 4002.0 145.088837 4583.0 145.100952 6175.0 146.096542 16192.0 147.104401 5222.0 148.111542 20178.0 150.091324 6625.0 151.075211 232715.0 155.084961 3845.0 156.102112 45595.0 157.101151 6010.0 158.095825 17510.0 158.927734 5935.0 159.080383 5669.0 159.117447 4471.0 160.075165 4371.0 161.05983 7212.0 172.111603 19578.0 174.127655 5331.0 176.10675 15072.0 176.937286 6481.0 179.069931 15900.0 186.128708 6443.0 188.107635 5141.0 195.650528 3813.0 197.081711 5029.0 232.927505 7683.0 236.127121 6165.0 246.147552 44194.0 274.142303 26574.0 288.157257 42990.0 290.176086 6393.0 306.169159 529116.0 332.581512 6054.0 334.164124 7153670.0 335.75708 5979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117688 PEPMASS=356.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SENECIPHYLLINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23 INCHI=InChI=1S/C18H23NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 INCHIAUX=FCEVNJIUIMLVML-QPSVUOIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117688 SCANS=15254 60.073589 2515.0 66.782677 2429.0 80.04982 2821.0 82.389214 3277.0 91.053978 3473.0 92.36721 2530.0 93.06945 3826.0 103.053749 3544.0 104.274162 3172.0 112.600891 2357.0 118.642982 3027.0 120.080681 331556.0 121.719879 2376.0 175.071442 2406.0 219.06221 21064.0 237.07251 11594.0 244.421494 2924.0 244.460449 2184.0 250.284744 2547.0 263.535156 2507.0 305.542114 2541.0 307.02179 2401.0 356.146179 1124375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117689 PEPMASS=407.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-bromo-2-oxochromen-3-yl)-N-(2,2,6,6-tetramethyl(4-piperidyl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(N=C(O)c2cc3cc(Br)ccc3oc2=O)CC(C)(C)N1 INCHI=InChI=1S/C19H23BrN2O3/c1-18(2)9-13(10-19(3,4)22-18)21-16(23)14-8-11-7-12(20)5-6-15(11)25-17(14)24/h5-8,13,22H,9-10H2,1-4H3,(H,21,23) INCHIAUX=VXQMIYJIBBFRPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117689 SCANS=15255 55.05471 19449.0 57.070301 119063.0 58.065559 5492711.0 65.038979 17131.0 67.054527 251875.0 69.070236 47855.0 74.09684 4389.0 75.023109 5626.0 79.049522 6259.0 79.054451 113893.0 81.070068 1558690.0 83.085373 7083.0 84.080856 38346.0 85.064903 166761.0 91.053368 4110.0 92.401062 5189.0 93.06971 9987.0 94.077606 4703.0 95.08548 267629.0 97.100983 6248.0 108.093231 6061.0 121.101089 25782.0 123.116608 1864071.0 140.142975 105831.0 147.478897 4360.0 150.7724 4380.0 166.948669 110342.0 206.94313 5461.0 206.957016 5493.0 209.03154 19794.0 209.083084 23268.0 222.915619 6893.0 222.938416 150085.0 249.949066 36844.0 250.932541 210466.0 267.805145 6238.0 267.959503 63140.0 268.943726 8248585.0 270.94809 20749.0 272.004974 15910.0 288.001282 21007.0 288.985413 93905.0 307.989563 40663.0 315.995697 257778.0 316.979584 250400.0 334.006287 1943455.0 390.069153 272465.0 404.96875 5567.0 407.095306 6057766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117690 PEPMASS=429.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-bromo-2-oxochromen-3-yl)-N-(2,2,6,6-tetramethyl(4-piperidyl))carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(N=C(O)c2cc3cc(Br)ccc3oc2=O)CC(C)(C)N1 INCHI=InChI=1S/C19H23BrN2O3/c1-18(2)9-13(10-19(3,4)22-18)21-16(23)14-8-11-7-12(20)5-6-15(11)25-17(14)24/h5-8,13,22H,9-10H2,1-4H3,(H,21,23) INCHIAUX=VXQMIYJIBBFRPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117690 SCANS=15256 53.972038 2672.0 58.065411 3735.0 66.580963 2599.0 96.270943 2500.0 96.916924 2561.0 104.305458 3167.0 185.426697 3256.0 317.319519 2913.0 429.077515 257677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117691 PEPMASS=394.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3-phenoxyphenoxy)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cccc(Oc3ccccc3)c2)cc1OC INCHI=InChI=1S/C23H23NO5/c1-26-21-12-11-17(15-22(21)27-2)23(25)24-13-14-28-19-9-6-10-20(16-19)29-18-7-4-3-5-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,24,25) INCHIAUX=JUPBSBFFEQUASD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117691 SCANS=15257 51.023312 5852.0 51.34156 2703.0 53.039009 68882.0 55.018219 5180.0 59.332951 2845.0 63.865978 2963.0 64.171059 3081.0 65.038902 32134.0 66.046753 64308.0 68.997414 25042.0 69.033852 13986.0 73.961258 3193.0 77.038788 18798.0 77.294724 3186.0 78.046669 3911.0 79.017868 6589.0 79.054413 208098.0 80.025352 2822.0 80.355164 2920.0 80.64431 2909.0 81.033623 22714.0 81.070007 38734.0 82.041298 13721.0 83.049156 6412.0 91.054062 15190.0 92.025627 7603.0 94.041183 119610.0 95.012894 5103.0 95.048973 33358.0 97.028137 3539.0 98.036003 42026.0 104.061203 3229.0 105.033142 23357.0 105.044724 5915.0 107.012604 3700.0 107.048798 21393.0 108.896797 2699.0 109.028221 54033.0 109.064583 124146.0 111.007362 29430.0 113.059853 5153.0 117.057091 73126.0 118.666367 3167.0 121.028137 22837.0 122.035957 167395.0 123.043709 20289.0 126.03083 95307.0 131.049347 3536.0 132.056961 3916.0 135.043503 6372.0 136.051468 16907.0 136.221832 3849.0 137.022354 10520.0 137.059097 11915.0 141.05423 26287.0 146.035706 14614.0 147.06813 3798.0 149.058792 3893.0 150.030685 6913.0 150.067078 36775.0 153.053574 5479.0 154.025696 34542.0 155.069962 160294.0 155.084229 5492.0 164.06987 36853.0 165.05426 4833540.0 179.055939 3573.0 192.065048 147079.0 193.072769 67096.0 208.096344 1743301.0 210.090988 19458.0 212.070068 17430.0 220.075241 43015.0 221.938858 4143.0 238.084259 23320.0 256.096344 29607.0 376.154907 15360.0 394.1633 60806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117692 PEPMASS=416.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3-phenoxyphenoxy)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cccc(Oc3ccccc3)c2)cc1OC INCHI=InChI=1S/C23H23NO5/c1-26-21-12-11-17(15-22(21)27-2)23(25)24-13-14-28-19-9-6-10-20(16-19)29-18-7-4-3-5-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,24,25) INCHIAUX=JUPBSBFFEQUASD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117692 SCANS=15258 64.972862 3008.0 69.033531 2981.0 74.72168 2995.0 79.054352 5307.0 81.494789 3015.0 82.404694 2934.0 91.054153 64388.0 92.05735 23284.0 103.053459 3508.0 104.061699 6746.0 107.085403 5721.0 117.06942 16297.0 118.073097 3745.0 119.085274 1134548.0 120.088608 644893.0 120.098877 7013.0 133.064758 12237.0 134.068192 12594.0 135.080032 6290.0 136.083679 4270.0 152.950394 2865.0 165.054626 5575.0 208.030716 6871.0 208.052994 9032.0 208.0961 6665.0 401.120209 3630.0 416.145416 3404202.0 457.1698 28068.0 511.858154 3185.0 811.286621 3722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117693 PEPMASS=428.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3-phenoxyphenoxy)ethyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cccc(Oc3ccccc3)c2)cc1OC INCHI=InChI=1S/C23H23NO5/c1-26-21-12-11-17(15-22(21)27-2)23(25)24-13-14-28-19-9-6-10-20(16-19)29-18-7-4-3-5-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,24,25) INCHIAUX=JUPBSBFFEQUASD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117693 SCANS=15259 52.838711 2748.0 73.973389 2444.0 81.922684 2288.0 91.130592 2853.0 92.402489 3007.0 99.069237 2384.0 103.920242 2314.0 104.313843 2729.0 291.883423 5605.0 343.9841 9901.0 366.648651 2321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117694 PEPMASS=438.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3-phenoxyphenoxy)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cccc(Oc3ccccc3)c2)cc1OC INCHI=InChI=1S/C23H23NO5/c1-26-21-12-11-17(15-22(21)27-2)23(25)24-13-14-28-19-9-6-10-20(16-19)29-18-7-4-3-5-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,24,25) INCHIAUX=JUPBSBFFEQUASD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117694 SCANS=15260 54.894741 2224.0 63.613831 2134.0 92.403198 3573.0 93.034332 5420.0 94.788658 2206.0 95.53521 2567.0 175.112854 2708.0 176.116257 4913.0 183.081329 2484.0 185.060867 57599.0 219.385376 2536.0 251.861923 2469.0 302.107025 3812.0 377.237335 2315.0 383.145813 2555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117695 PEPMASS=411.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl(1,2,4-triazol-3-yl)]carbonylamino}-4-methylthi obutanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O INCHI=InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28) INCHIAUX=UKBOMXRLBDDYBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117695 SCANS=15261 51.02335 6487.0 53.0028 5519.0 53.0392 19716.0 55.018291 39958.0 56.049961 96537.0 57.033989 7162.0 58.995491 5126.0 61.01112 937163.0 65.038986 228597.0 67.054626 137858.0 68.600388 3224.0 73.028931 7668.0 77.039146 15528.0 79.054497 231477.0 81.034286 5458.0 82.396278 4618.0 85.028687 16638.0 87.026428 68778.0 91.054352 334519.0 92.37397 3804.0 95.049171 52884.0 96.044609 4576.0 103.054169 147883.0 104.049156 149007.0 105.03685 3998.0 105.04496 7052.0 106.06514 15997.0 107.049149 107691.0 109.064812 189926.0 116.049568 5368.0 117.069847 8712.0 118.065086 5312.0 119.060333 346381.0 125.059563 6488.0 129.033585 7250.0 129.044678 272289.0 131.060379 2963064.0 131.926971 3929.0 133.031769 71287.0 136.210052 3947.0 157.971375 3984.0 158.070831 4348.0 159.041321 3900.0 159.055252 109739.0 172.087372 4457.0 194.096237 169767.0 209.107132 15181.0 234.10231 20709.0 236.117462 7966.0 261.11319 162652.0 262.09549 61343.0 262.127563 5954.0 264.11264 54786.0 280.107758 6558081.0 282.112793 9391.0 287.128601 132299.0 287.1633 6757.0 289.144989 6851.0 301.143555 5975.0 305.135468 4096.0 317.139191 1527176.0 319.156006 8181.0 363.144501 626189.0 365.142548 625404.0 396.122955 4905.0 411.147858 3219528.0 430.280487 4230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117696 PEPMASS=409.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl(1,2,4-triazol-3-yl)]carbonylamino}-4-methylthi obutanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O INCHI=InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28) INCHIAUX=UKBOMXRLBDDYBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117696 SCANS=15262 60.974949 3790.0 66.009422 6067.0 66.745728 3580.0 68.995758 5137.0 73.958939 3575.0 92.995789 3784.0 102.034973 16099.0 106.066109 160245.0 118.127831 2852.0 126.019333 16170.0 127.030167 13205.0 130.052811 5288.0 131.061401 766896.0 132.949722 2837.0 142.99321 3375.0 144.056503 4713.0 156.056442 5411.0 174.0233 14099.0 191.507355 2681.0 209.105865 40877.0 216.990051 4384.0 218.083572 3074.0 232.087006 12294.0 234.103516 1654732.0 254.986298 16514.0 277.92691 2900.0 282.981537 4394.0 299.397919 3111.0 304.982635 96936.0 317.141724 21144.0 324.988983 41186.0 337.14743 3655.0 348.971313 4237.0 361.130707 101188.0 365.144867 6530.0 368.981659 5274.0 409.133728 1328222.0 480.700928 3152.0 519.345276 4077.0 550.50415 3095.0 654.511963 2961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117697 PEPMASS=433.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl(1,2,4-triazol-3-yl)]carbonylamino}-4-methylthi obutanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O INCHI=InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28) INCHIAUX=UKBOMXRLBDDYBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117697 SCANS=15263 61.286942 2465.0 92.862762 3144.0 99.959343 2450.0 102.902786 2721.0 104.285599 3140.0 126.031639 15378.0 130.415161 2608.0 155.057724 17041.0 155.974304 3175.0 170.328064 2931.0 194.096313 289173.0 236.119324 2610.0 258.100006 465088.0 276.11026 3627.0 280.106842 3602.0 290.643799 2837.0 299.12677 12782.0 302.089478 158337.0 319.208313 3541.0 379.113098 6772.0 406.111023 3468.0 411.150208 3247.0 433.129913 2053504.0 451.140594 4339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117698 PEPMASS=445.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl(1,2,4-triazol-3-yl)]carbonylamino}-4-methylthi obutanoic acid CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O INCHI=InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28) INCHIAUX=UKBOMXRLBDDYBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117698 SCANS=15264 73.957703 2792.0 83.345757 2639.0 92.382141 3248.0 104.290459 3197.0 104.953491 4602.0 116.050774 26446.0 117.053429 13130.0 126.011467 31258.0 127.014061 11687.0 128.050293 35856.0 129.053894 24313.0 130.066223 37593.0 131.070023 18435.0 142.065704 3475.0 144.045288 68832.0 145.038757 2618.0 145.048828 43879.0 156.044434 4053.0 158.047836 21111.0 158.060806 59334.0 159.051987 7948.0 159.064636 42027.0 160.03978 10105.0 161.043167 3121.0 166.423264 2942.0 168.98761 3052.0 169.076248 3581.0 172.039948 10561.0 173.043716 3735.0 176.07103 5741.0 177.075165 3420.0 184.040192 19807.0 185.043289 12564.0 202.049957 4197.0 230.984909 3202.0 232.096786 3686.0 240.903732 2823.0 246.11171 4869.0 247.123566 22039.0 248.127075 53968.0 261.102234 6458.0 262.105591 13827.0 264.119965 2962.0 274.613068 2511.0 277.097321 16144.0 278.100494 24659.0 290.989288 2733.0 291.112274 3014.0 292.117096 6061.0 311.058167 43539.0 312.062012 95131.0 317.093262 2844.0 318.096069 20987.0 323.10318 20126.0 324.106995 53163.0 361.593933 2675.0 380.977203 13273.0 445.1138 325675.0 462.194458 2545.0 480.998474 3198.0 506.620209 2887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117699 PEPMASS=819.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl(1,2,4-triazol-3-yl)]carbonylamino}-4-methylthi obutanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O INCHI=InChI=1S/C21H22N4O3S/c1-14-8-10-16(11-9-14)25-19(15-6-4-3-5-7-15)23-18(24-25)20(26)22-17(21(27)28)12-13-29-2/h3-11,17H,12-13H2,1-2H3,(H,22,26)(H,27,28) INCHIAUX=UKBOMXRLBDDYBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117699 SCANS=15265 65.049438 3826.0 66.009148 4267.0 73.956688 3723.0 102.034111 4074.0 106.058563 4640.0 106.066032 97652.0 118.654694 3662.0 127.029243 4036.0 131.061188 503884.0 173.337234 3717.0 174.022324 3934.0 180.95343 4026.0 209.108551 19478.0 232.087219 14775.0 234.103485 768385.0 243.861465 4097.0 284.900757 4122.0 317.139374 5348.0 361.130341 34298.0 365.141266 4238.0 409.134064 1442669.0 462.480804 4341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117700 PEPMASS=299.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-[4-(tert-butyl)phenyl]-3-(4-chlorophenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2)cc1 INCHI=InChI=1S/C19H19ClO/c1-19(2,3)16-9-7-15(8-10-16)18(21)13-6-14-4-11-17(20)12-5-14/h4-13H,1-3H3/b13-6+ INCHIAUX=KBJRQLPRQAHSQE-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117700 SCANS=15266 51.023621 62305.0 53.002819 232095.0 57.070419 40437416.0 67.662407 37967.0 68.544769 37395.0 70.243538 35188.0 75.023354 143086.0 76.757362 39822.0 77.039047 270854.0 91.054314 615736.0 92.383148 47389.0 96.611748 38751.0 101.038597 90413.0 102.046478 5532689.0 103.054283 2177119.0 105.033607 1014231.0 105.069939 446870.0 111.00119 44952.0 113.015053 185081.0 119.049072 170961.0 125.015358 155785.0 126.372337 43153.0 129.045227 348384.0 131.049255 4301311.0 137.015411 30039160.0 141.010651 384039.0 146.072678 823392.0 150.067703 284654.0 150.723175 40229.0 159.116638 54975.0 161.096024 3416854.0 165.0103 42231552.0 172.088623 48370.0 172.853378 43910.0 178.042358 162608.0 178.077209 92338.0 179.085236 169103.0 180.092834 47246.0 193.065781 81650.0 207.080276 286526.0 208.087906 339780.0 225.046219 398916.0 228.033234 515056.0 241.042267 227759.0 243.057037 19723436.0 269.073242 618389.0 284.095612 239084.0 299.119507 41865904.0 303.38269 63069.0 304.697601 49301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117701 PEPMASS=120.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-aminobenzoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117701 SCANS=15267 53.790421 217544.0 62.77874 264933.0 65.039261 25129042.0 66.728973 273237.0 77.446564 211743.0 92.050003 77710488.0 92.35656 249876.0 103.722542 265042.0 104.262718 317635.0 110.060364 2198161.0 120.044594 51537096.0 136.174042 348658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117702 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-aminobenzoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117702 SCANS=15268 65.039253 329135.0 78.635391 68409.0 92.049911 3337388.0 92.352341 90489.0 103.051712 73508.0 104.259598 70344.0 120.044571 19740666.0 138.055023 162586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117703 PEPMASS=136.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-aminobenzoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117703 SCANS=15269 53.724251 3016.0 60.684471 3088.0 90.919403 3068.0 92.050613 1298984.0 92.376633 3803.0 104.284348 4799.0 135.895325 4756.0 136.040604 106089.0 136.863098 5675.0 136.892288 3552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117704 PEPMASS=120.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)O INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117704 SCANS=15270 53.790421 217544.0 62.77874 264933.0 65.039261 25129042.0 66.728973 273237.0 77.446564 211743.0 92.050003 77710488.0 92.35656 249876.0 103.722542 265042.0 104.262718 317635.0 110.060364 2198161.0 120.044594 51537096.0 136.174042 348658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117705 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)O INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117705 SCANS=15271 65.039253 329135.0 78.635391 68409.0 92.049911 3337388.0 92.352341 90489.0 103.051712 73508.0 104.259598 70344.0 120.044571 19740666.0 138.055023 162586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117706 PEPMASS=136.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=anthranilic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)O INCHI=InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117706 SCANS=15272 53.724251 3016.0 60.684471 3088.0 90.919403 3068.0 92.050613 1298984.0 92.376633 3803.0 104.284348 4799.0 135.895325 4756.0 136.040604 106089.0 136.863098 5675.0 136.892288 3552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117707 PEPMASS=219.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ethyl vanillate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117707 SCANS=15273 51.023609 3390.0 53.039089 5585.0 55.018291 24824.0 56.96529 4870.0 68.993301 3749.0 68.997398 70100.0 75.7854 3009.0 77.162117 3093.0 79.05439 192666.0 79.138809 2663.0 81.033257 2928.0 81.070007 72679.0 82.777527 3426.0 91.054199 57655.0 92.430382 2851.0 93.069809 101917.0 95.04921 7317.0 99.981621 3367.0 103.054001 189906.0 105.06971 1007288.0 107.049133 25318.0 108.100067 3345.0 115.053909 87937.0 118.721367 4019.0 120.044228 6316.0 121.064522 571081.0 122.645149 3010.0 127.831306 2753.0 131.048492 38468.0 132.05722 12201.0 133.064453 152575.0 135.043243 5892.0 136.28656 3245.0 149.059372 96346.0 158.637665 3830.0 176.439484 4499.0 177.054214 9545858.0 193.830734 3198.0 219.064651 529596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117708 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ethyl vanillate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117708 SCANS=15274 53.0392 10468.0 55.018421 3433.0 56.965439 13246.0 65.039017 838483.0 67.054764 16649.0 73.565018 2787.0 79.05455 11496.0 81.033752 11117.0 81.070038 2881.0 88.721573 2483.0 90.167587 2706.0 90.948273 3900.0 91.054413 20943.0 91.672493 2696.0 93.033623 717045.0 93.070023 36088.0 95.043114 3614.0 95.049088 18873.0 97.064903 13374.0 103.054413 5227.0 104.407944 2848.0 107.049248 17218.0 108.02095 5434.0 109.028633 11484.0 110.023483 4892.0 110.036217 292968.0 111.044067 1341427.0 116.167099 2465.0 118.625603 2676.0 121.064842 59151.0 123.044128 17823.0 124.05204 5182.0 124.119911 2476.0 125.059723 837729.0 134.060211 37744.0 136.015961 5392.0 137.023132 3735.0 137.095032 2913.0 151.038925 399463.0 153.281082 2895.0 153.444611 3087.0 154.025894 12246.0 169.049515 719579.0 197.080887 118416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117709 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ethyl vanillate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117709 SCANS=15275 51.142731 2215.0 60.902031 2654.0 65.038918 557202.0 67.054497 4587.0 79.054314 3924.0 81.033463 2913.0 91.054337 17705.0 92.429779 3813.0 93.033493 504720.0 93.069893 51256.0 95.049004 15951.0 97.064751 12386.0 103.054047 11851.0 104.345177 3069.0 107.048927 23571.0 108.020149 2702.0 109.027779 5653.0 110.036079 277801.0 111.043892 1626328.0 118.721428 3832.0 121.064552 66398.0 123.043892 17108.0 124.051208 4890.0 125.059517 1068148.0 126.954987 4021.0 127.862503 2700.0 134.059799 57051.0 139.075073 4712.0 139.234222 2560.0 141.05452 5253.0 144.511444 2734.0 148.051773 3910.0 151.038635 433871.0 153.516861 28170.0 154.025925 6142.0 165.025009 14565.0 169.04921 875395.0 176.045578 3200.0 193.19722 2593.0 197.080353 148062.0 197.100891 5092.0 241.535828 2704.0 297.036743 2570.0 300.847473 2944.0 343.380219 3123.0 385.978394 2647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117710 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ethyl vanillate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117710 SCANS=15276 50.0597 2247.0 51.540352 2263.0 56.803501 1851.0 67.01873 3012.0 76.40992 2013.0 78.071373 2379.0 81.034554 2789.0 92.928703 8597.0 95.01339 3795.0 107.013969 15373.0 109.280998 2044.0 123.008751 82572.0 125.024391 16264.0 130.992859 30944.0 135.732208 2257.0 137.024734 2847.0 151.003662 214295.0 152.011429 9474.0 167.034454 2673.0 167.283524 2134.0 176.894852 8628.0 177.903122 3282.0 180.042816 341931.0 194.904907 23123.0 195.06633 106095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117711 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ethyl vanillate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 INCHIAUX=MWAYRGBWOVHDDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117711 SCANS=15277 55.14838 1977.0 61.18351 2024.0 67.018333 8681.0 69.911819 2026.0 70.82196 1949.0 82.393288 2355.0 86.152046 1917.0 92.928596 3756.0 95.013367 9646.0 107.013962 20477.0 120.583237 2140.0 122.998611 4053.0 123.008797 116143.0 125.024338 18292.0 127.112991 2834.0 150.915894 4872.0 151.003693 253758.0 152.011154 10057.0 167.03447 3761.0 176.894897 10175.0 180.042908 416587.0 193.927902 2102.0 194.905975 28983.0 195.066391 124787.0 207.429413 2380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117712 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylphenoxy)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-13-9-14(2)11-16(10-13)24-8-7-20-19(21)15-5-6-17(22-3)18(12-15)23-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,21) INCHIAUX=VXOWSCCBONVSRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117712 SCANS=15278 51.023472 4547.0 53.03907 58914.0 55.018421 3555.0 65.038811 22219.0 66.046738 49448.0 67.054298 2897.0 68.997551 25542.0 69.000938 2957.0 69.033821 15971.0 75.044159 4135.0 77.038834 15239.0 79.018242 12213.0 79.054451 201345.0 81.033524 14258.0 81.070038 37138.0 82.041313 12558.0 82.400703 3628.0 83.049141 5652.0 85.028427 5604.0 91.054382 21666.0 92.025917 5735.0 93.033577 3317.0 94.041382 130610.0 95.012451 5085.0 95.049156 26263.0 97.028023 3804.0 98.03624 34307.0 98.983902 4708.0 100.239273 3116.0 105.033012 18597.0 105.044662 11959.0 107.012627 6696.0 107.048607 18624.0 109.028343 59226.0 109.06469 124387.0 110.035912 3668.0 111.007919 30465.0 113.059593 3964.0 119.08535 5535.0 121.028152 22386.0 121.06469 3882.0 122.036102 168241.0 123.043892 14994.0 126.031036 106032.0 126.040688 4481.0 130.064789 4727.0 131.049225 6487.0 131.072815 79422.0 132.056641 4719.0 135.044571 4892.0 136.051453 6114.0 137.022888 6422.0 137.059692 12590.0 141.054245 23500.0 146.036423 11311.0 146.096268 155913.0 147.068161 4492.0 149.059937 5352.0 150.031097 5878.0 150.06752 34326.0 154.025894 33100.0 155.070129 146088.0 157.982956 3108.0 164.070328 23929.0 165.054459 5113638.0 174.091187 20608.0 179.055695 2928.0 192.06517 111740.0 192.101685 57695.0 193.073456 52641.0 208.096588 1360126.0 252.102585 4571.0 265.902069 3210.0 266.11676 3815.0 282.147949 13159.0 294.147247 5351.0 312.158386 18351.0 330.169128 130991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117713 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylphenoxy)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-13-9-14(2)11-16(10-13)24-8-7-20-19(21)15-5-6-17(22-3)18(12-15)23-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,21) INCHIAUX=VXOWSCCBONVSRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117713 SCANS=15279 82.000763 2426.0 119.282654 2350.0 147.11911 2359.0 149.919449 2311.0 157.980545 2589.0 170.339111 2399.0 194.606247 2735.0 209.720825 5432.0 351.105377 2400.0 352.151276 1299197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117714 PEPMASS=364.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylphenoxy)ethyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2cc(C)cc(C)c2)cc1OC INCHI=InChI=1S/C19H23NO4/c1-13-9-14(2)11-16(10-13)24-8-7-20-19(21)15-5-6-17(22-3)18(12-15)23-4/h5-6,9-12H,7-8H2,1-4H3,(H,20,21) INCHIAUX=VXOWSCCBONVSRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117714 SCANS=15280 61.547321 2204.0 89.249496 2082.0 92.4048 2276.0 97.046661 2320.0 104.308029 2182.0 136.233215 2234.0 136.616333 2223.0 174.231689 2706.0 187.119431 2913.0 209.411438 2347.0 248.721268 2399.0 279.694763 2296.0 343.983368 11366.0 363.99057 5383.0 470.603912 2184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117715 PEPMASS=316.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-ena mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCc1ccc(Cl)cc1 INCHI=InChI=1S/C17H14ClNO3/c18-14-5-1-13(2-6-14)10-19-17(20)8-4-12-3-7-15-16(9-12)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b8-4+ INCHIAUX=CRWHAWNMCHVQSU-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117715 SCANS=15281 51.023731 30729.0 59.8297 25265.0 63.02343 158406.0 64.891693 29183.0 65.038818 24172.0 66.046791 25526.0 72.98439 44079.0 78.425339 24004.0 89.038567 3221550.0 90.046204 241168.0 91.054298 55381.0 98.935593 28742.0 98.99939 677339.0 106.064621 137683.0 116.049744 45337.0 116.062027 31360.0 117.033318 1989592.0 119.048767 31026.0 124.650421 42877.0 125.015083 101661144.0 125.380966 35191.0 130.064163 31989.0 135.043839 905984.0 140.026184 119267.0 144.043839 200038.0 145.028122 4732654.0 146.059662 42761.0 147.043701 907951.0 149.059967 56607.0 151.030014 409831.0 163.03862 2709855.0 166.041626 45676.0 174.055099 178570.0 175.038651 21324178.0 176.025879 28717.0 185.415909 31240.0 186.05397 301255.0 190.049454 118216.0 213.6548 30220.0 245.036682 37685.0 248.416672 28103.0 316.072632 30711212.0 321.356934 30371.0 326.146454 27025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117716 PEPMASS=338.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-ena mide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCc1ccc(Cl)cc1 INCHI=InChI=1S/C17H14ClNO3/c18-14-5-1-13(2-6-14)10-19-17(20)8-4-12-3-7-15-16(9-12)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b8-4+ INCHIAUX=CRWHAWNMCHVQSU-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117716 SCANS=15282 50.842079 1967.0 60.549431 1803.0 63.61211 2367.0 64.269539 2167.0 84.673431 2369.0 104.304527 2536.0 109.711533 2737.0 130.070007 2224.0 130.175232 2911.0 158.00029 3389.0 338.054413 228472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117717 PEPMASS=360.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-ena mide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCc1ccc(Cl)cc1 INCHI=InChI=1S/C17H14ClNO3/c18-14-5-1-13(2-6-14)10-19-17(20)8-4-12-3-7-15-16(9-12)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b8-4+ INCHIAUX=CRWHAWNMCHVQSU-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117717 SCANS=15283 50.479462 2469.0 53.38493 2172.0 53.452911 2429.0 66.088257 2057.0 75.074257 2464.0 78.849808 2048.0 82.218918 2072.0 104.304268 2046.0 104.312317 2360.0 201.091064 2232.0 207.348083 2335.0 314.05719 4280.0 329.311127 2489.0 341.631653 2225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117718 PEPMASS=350.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-[(4-chlorophenyl)methyl]prop-2-ena mide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCc1ccc(Cl)cc1 INCHI=InChI=1S/C17H14ClNO3/c18-14-5-1-13(2-6-14)10-19-17(20)8-4-12-3-7-15-16(9-12)22-11-21-15/h1-9H,10-11H2,(H,19,20)/b8-4+ INCHIAUX=CRWHAWNMCHVQSU-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117718 SCANS=15284 51.816879 2030.0 52.7673 1894.0 53.003559 2444.0 63.107811 2140.0 63.78286 2009.0 73.972809 2906.0 104.310043 2332.0 215.696121 2602.0 235.026978 2477.0 237.525406 2815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117719 PEPMASS=320.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methylthiophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C16H17NO2S2/c1-20-15-6-8-16(9-7-15)21(18,19)17-11-10-13-4-2-3-5-14(13)12-17/h2-9H,10-12H2,1H3 INCHIAUX=MLBPNGUHEYKUEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117719 SCANS=15285 51.02346 5509.0 53.039101 36909.0 55.01828 21061.0 55.05481 16865.0 58.995441 33165.0 59.966919 62721.0 61.011219 18192.0 63.498951 2712.0 65.039047 422168.0 66.046799 23675.0 67.01828 20654.0 67.054527 13237.0 70.9953 16953.0 73.010933 6413.0 74.990372 36673.0 75.548927 3408.0 79.018204 106646.0 79.054558 763731.0 81.033783 50209.0 83.04937 20367.0 84.003067 80752.0 84.959923 3875.0 84.974548 83322.0 84.980072 6107.0 85.01091 6066.0 86.990631 3864.0 91.054512 15051.0 94.041672 27183.0 95.049187 18168.0 97.010689 92551.0 98.036217 12645.0 99.026314 70887.0 103.054199 4994.0 104.061989 16877.0 105.070084 76170.0 107.012863 7627.0 108.002892 28961.0 108.020523 85045.0 109.010246 14486.0 111.026299 125378.0 111.997772 62465.0 115.054298 32694.0 117.057503 37385.0 121.010597 14754.0 122.018463 5103.0 123.026253 87678.0 127.021057 38460.0 130.065155 123966.0 130.076141 4806.0 132.080795 1968056.0 133.088394 14021.0 137.04187 53184.0 139.02124 1569945.0 141.036758 281360.0 141.047058 5750.0 151.021667 3368.0 151.032806 51787.0 164.052673 5515.0 165.069733 24716.0 167.015823 12379.0 179.085144 16956.0 180.093109 7593.0 183.344589 3842.0 186.988144 1491779.0 197.04306 4017.0 204.999283 5135.0 256.035736 5569.0 291.050201 36965.0 320.076904 1176359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117720 PEPMASS=342.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methylthiophenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C16H17NO2S2/c1-20-15-6-8-16(9-7-15)21(18,19)17-11-10-13-4-2-3-5-14(13)12-17/h2-9H,10-12H2,1H3 INCHIAUX=MLBPNGUHEYKUEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117720 SCANS=15286 65.343643 1842.0 68.204514 1991.0 73.133591 2183.0 84.959709 3168.0 105.993843 2292.0 120.567413 2328.0 244.653824 2486.0 342.059113 235284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117721 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylflavonol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1 INCHI=InChI=1S/C16H12O3/c1-10-7-8-13-12(9-10)14(17)15(18)16(19-13)11-5-3-2-4-6-11/h2-9,18H,1H3 INCHIAUX=KLGALCMPMFKGDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117721 SCANS=15287 51.02343 4130.0 53.03912 19729.0 55.01833 20642.0 56.965179 4318.0 65.038933 73659.0 66.047173 3856.0 67.054581 37950.0 68.215714 3502.0 69.033669 12822.0 72.40274 3265.0 75.828667 3134.0 77.039177 14222.0 79.054367 40642.0 79.430687 3293.0 81.033684 15357.0 82.406937 5037.0 89.038513 86966.0 89.044281 6667.0 91.05423 409386.0 95.049171 55141.0 98.9841 27416.0 103.054153 16954.0 105.033379 1716715.0 106.040901 5473.0 107.048897 57741.0 109.064667 70109.0 115.054337 7537.0 117.033234 35615.0 119.049026 1113008.0 124.052803 3598.0 129.069366 8570.0 133.028214 88318.0 135.043869 1274396.0 137.341217 3329.0 141.069763 76020.0 145.027985 29891.0 147.043839 657982.0 152.062241 6138.0 153.054794 19055.0 153.069824 34964.0 154.077545 95030.0 155.085312 15143.0 165.054321 66993.0 165.069855 110338.0 166.077545 130059.0 167.085037 26935.0 169.100586 92766.0 177.069061 5906.0 178.077377 406092.0 179.085251 642891.0 181.064682 46338.0 181.102432 6418.0 182.072327 259397.0 189.069992 6883.0 191.086685 4502.0 194.072769 32021.0 195.079102 27441.0 197.095535 129845.0 206.070236 5202.0 207.079498 150329.0 208.089127 15019.0 210.066666 42708.0 224.082962 77542.0 225.0914 25023.0 235.075089 199829.0 237.054474 65899.0 238.061707 38999.0 251.070465 8010.0 252.049072 6304.0 252.076996 20072.0 253.085373 13420002.0 254.127518 11846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117722 PEPMASS=390.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2ccc(OC)c(OC)c2)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO6/c1-6-26-18-11-14(12-19(27-7-2)20(18)28-8-3)21(23)22-15-9-10-16(24-4)17(13-15)25-5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=OZCAWKDKOKHTKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117722 SCANS=15288 59.29858 3559.0 65.038979 5723.0 72.704277 3235.0 75.067383 3088.0 79.018227 30339.0 79.054527 28179.0 81.033752 179046.0 81.070084 32382.0 82.405388 3779.0 83.01265 4411.0 87.007721 16282.0 91.054329 78184.0 95.049294 4039.0 96.020729 7694.0 97.02832 17524.0 97.064888 24691.0 107.012657 6694.0 107.049133 55653.0 109.028412 928056.0 109.064598 68285.0 110.036118 17560.0 111.044228 23212.0 119.048973 39059.0 123.044098 4889.0 125.02343 62523.0 125.059692 155825.0 126.031059 49223.0 127.038902 553798.0 129.018921 11302.0 135.04361 25210.0 136.224899 4337.0 137.059586 128288.0 143.033875 57180.0 152.059845 6565.0 152.07048 367147.0 153.018112 1110723.0 153.053909 26758.0 154.062073 19012.0 155.070114 301033.0 157.013412 14737.0 165.017975 5329.0 165.090805 7164.0 171.065079 26876.0 180.065735 6347.0 181.049347 984451.0 182.093307 13237.0 183.10144 536689.0 184.037292 3982.0 193.048843 6480.0 199.095917 13550.0 209.080643 1247207.0 210.689621 3211.0 211.132675 151003.0 220.664413 3652.0 237.111877 338794.0 238.115906 4602.0 244.272491 3072.0 322.293518 3785.0 390.19046 1660598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117723 PEPMASS=412.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2ccc(OC)c(OC)c2)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO6/c1-6-26-18-11-14(12-19(27-7-2)20(18)28-8-3)21(23)22-15-9-10-16(24-4)17(13-15)25-5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=OZCAWKDKOKHTKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117723 SCANS=15289 66.802559 2544.0 68.25174 2611.0 73.956917 2093.0 80.121521 2265.0 92.382851 2582.0 118.23259 2708.0 256.53244 2950.0 369.772369 6008.0 370.779297 20526.0 411.818634 31340.0 412.172119 1230200.0 430.181793 33652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117724 PEPMASS=388.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2ccc(OC)c(OC)c2)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO6/c1-6-26-18-11-14(12-19(27-7-2)20(18)28-8-3)21(23)22-15-9-10-16(24-4)17(13-15)25-5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=OZCAWKDKOKHTKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117724 SCANS=15290 50.537109 2434.0 51.663071 2623.0 53.191238 2574.0 67.018547 13406.0 69.034027 2630.0 71.070908 2416.0 76.660919 2415.0 82.411072 3989.0 92.393158 3171.0 95.29422 2269.0 114.58313 2755.0 120.009232 5890.0 120.992462 5935.0 122.024498 3790.0 123.008904 11628.0 149.011581 10771.0 151.039825 3650.0 164.035812 2712.0 167.035095 3419.0 185.417526 3183.0 187.028137 3513.0 190.108047 2702.0 206.082809 5578.0 208.662567 13391.0 215.022461 13802.0 220.073914 2666.0 227.021362 5393.0 228.030457 4746.0 243.016678 28040.0 244.026184 4590.0 244.06131 24246.0 254.045746 5962.0 256.025726 5603.0 256.062073 5031.0 257.0448 4396.0 258.039673 4853.0 270.038757 2906.0 271.012238 73422.0 271.062622 17536.0 272.023102 9131.0 272.055939 124027.0 273.099976 16871.0 282.039734 19997.0 284.05603 11088.0 286.036072 25747.0 286.069611 3887.0 287.042419 4121.0 300.051086 163342.0 301.058746 16676.0 301.095642 28796.0 313.094025 3325.0 314.066528 40077.0 315.074799 55706.0 329.090332 26392.0 330.096893 18488.0 330.136017 10479.0 344.112244 11651.0 358.077911 3906.0 358.129425 166937.0 359.136658 30731.0 373.152924 297182.0 388.176483 474604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117725 PEPMASS=434.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(3,4,5-triethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(O)=Nc2ccc(OC)c(OC)c2)cc(OCC)c1OCC INCHI=InChI=1S/C21H27NO6/c1-6-26-18-11-14(12-19(27-7-2)20(18)28-8-3)21(23)22-15-9-10-16(24-4)17(13-15)25-5/h9-13H,6-8H2,1-5H3,(H,22,23) INCHIAUX=OZCAWKDKOKHTKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117725 SCANS=15291 66.759941 2442.0 72.992981 10980.0 87.057426 2421.0 98.650497 2385.0 104.309067 2572.0 120.889099 2682.0 126.55188 2373.0 174.956329 2680.0 179.935684 3361.0 186.86322 2359.0 215.618927 2957.0 272.058014 4876.0 297.899261 4058.0 300.051361 14290.0 315.075684 9805.0 329.093872 4783.0 330.097961 10922.0 344.113312 3489.0 358.129547 83471.0 373.154022 10125.0 388.176544 149490.0 388.233734 5080.0 832.094238 2537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117726 PEPMASS=412.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-14-8-6-13(7-9-14)19-23-15(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=CQKIZXJBWFRKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117726 SCANS=15292 58.994041 3419.0 60.411819 3687.0 62.04641 3094.0 65.038788 7418.0 69.033813 59925.0 73.946312 3812.0 78.260559 3687.0 83.286423 4074.0 91.054291 5127.0 92.049347 14455.0 95.793129 3327.0 106.86042 3423.0 118.641197 3813.0 118.650543 4228.0 119.039146 5600.0 119.049042 34733.0 120.044342 2514222.0 121.028526 29139.0 138.054504 3825.0 147.081268 27366.0 147.093185 3993.0 148.075562 3229138.0 149.059708 8238.0 161.070648 5196.0 173.08461 5191.0 187.063019 14595.0 188.070389 1238365.0 189.101456 6866.0 197.048599 50227.0 216.101715 7091745.0 257.127075 27266.0 276.157379 4338.0 412.142975 333964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117727 PEPMASS=434.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-14-8-6-13(7-9-14)19-23-15(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=CQKIZXJBWFRKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117727 SCANS=15293 60.965229 3225.0 65.039078 4123.0 66.733879 3124.0 69.033829 16074.0 73.944092 4635.0 114.664917 3289.0 119.049187 12753.0 120.044327 808864.0 147.08078 6645.0 148.075562 1110409.0 161.07135 3958.0 188.055298 7899.0 188.070389 452298.0 216.101715 1299614.0 218.023285 58862.0 219.030823 290822.0 224.082275 4176.0 252.113571 3774.0 262.211884 3129.0 282.039307 3377.0 400.855927 3156.0 405.085449 4721.0 434.124969 2972594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117728 PEPMASS=410.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C20H21N5O3S/c1-5-27-14-8-6-13(7-9-14)19-23-15(11(2)28-19)10-29-20-24-16-17(25(20)4)21-12(3)22-18(16)26/h6-9H,5,10H2,1-4H3,(H,21,22,26) INCHIAUX=CQKIZXJBWFRKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117728 SCANS=15294 50.091881 2499.0 53.469131 2168.0 56.953178 2432.0 57.97525 21081.0 62.048859 2192.0 68.99543 2241.0 73.956978 2967.0 152.028442 18527.0 154.00679 2664.0 161.046478 18936.0 163.062912 2780.0 166.89949 2577.0 179.003479 3117.0 193.018951 129396.0 194.026855 624020.0 195.034515 113257.0 211.039688 3140.0 338.361816 2441.0 410.129211 113948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117729 PEPMASS=372.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dichlorophenyl)-2-(4-hydroxy-6-propylpyrimidin-2-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C15H15Cl2N3O2S/c1-2-4-9-7-12(21)20-15(18-9)23-8-13(22)19-14-10(16)5-3-6-11(14)17/h3,5-7H,2,4,8H2,1H3,(H,19,22)(H,18,20,21) INCHIAUX=YAUGXEUJUJPFQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117729 SCANS=15295 55.018219 34367.0 67.054497 23745.0 69.070061 3312.0 71.99073 5660.0 82.028908 1970751.0 95.049263 14014.0 117.011269 24666.0 124.075539 2891625.0 137.070496 7713.0 154.018677 6295.0 154.031799 95407.0 155.062561 3718.0 161.986664 6467.0 171.058105 19875.0 173.986893 60529.0 183.058319 807528.0 211.053131 2399925.0 222.911713 3163.0 253.498718 3024.0 372.032501 179324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117730 PEPMASS=370.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dichlorophenyl)-2-(4-hydroxy-6-propylpyrimidin-2-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C15H15Cl2N3O2S/c1-2-4-9-7-12(21)20-15(18-9)23-8-13(22)19-14-10(16)5-3-6-11(14)17/h3,5-7H,2,4,8H2,1H3,(H,19,22)(H,18,20,21) INCHIAUX=YAUGXEUJUJPFQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117730 SCANS=15296 55.345951 2616.0 57.975109 153094.0 59.99102 4791.0 60.974869 4246.0 72.974983 100750.0 92.378799 3124.0 93.034447 4249.0 104.289909 3574.0 107.061432 17576.0 107.774307 2748.0 110.060806 13082.0 114.977226 5213.0 114.98587 107007.0 118.655418 3541.0 123.995888 20066.0 135.05632 494713.0 137.071991 175621.0 140.632477 2618.0 141.037674 11574.0 152.082718 43247.0 153.066986 10556.0 159.972473 498937.0 166.017914 50476.0 169.043777 35186.0 169.526917 2665.0 176.65564 3066.0 176.933914 39997.0 181.044052 179516.0 183.05954 54583.0 184.967957 14560.0 191.996841 15378.0 200.504532 3380.0 209.038879 521882.0 231.020416 10276.0 260.059143 139894.0 263.010468 31341.0 296.035919 911380.0 298.063751 4446.0 334.042938 6220.0 370.018585 12867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117731 PEPMASS=394.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dichlorophenyl)-2-(4-hydroxy-6-propylpyrimidin-2-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C15H15Cl2N3O2S/c1-2-4-9-7-12(21)20-15(18-9)23-8-13(22)19-14-10(16)5-3-6-11(14)17/h3,5-7H,2,4,8H2,1H3,(H,19,22)(H,18,20,21) INCHIAUX=YAUGXEUJUJPFQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117731 SCANS=15297 73.94883 3220.0 81.162682 3172.0 82.02877 15901.0 82.394073 3063.0 92.373093 2799.0 101.712547 3444.0 104.281326 3874.0 124.07515 14175.0 139.03186 2760.0 143.609222 2965.0 161.068222 14379.0 185.378357 3120.0 189.90033 2776.0 192.282822 2931.0 205.040512 13815.0 207.055954 113502.0 211.053757 5711.0 218.953598 3510.0 233.034805 125201.0 245.027054 3151.0 248.08342 3540.0 255.936066 3328.0 257.953156 5605.0 259.894165 3552.0 320.031403 14134.0 345.044098 3686.0 391.988556 3839.0 394.014343 4845462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117732 PEPMASS=741.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dichlorophenyl)-2-(4-hydroxy-6-propylpyrimidin-2-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C15H15Cl2N3O2S/c1-2-4-9-7-12(21)20-15(18-9)23-8-13(22)19-14-10(16)5-3-6-11(14)17/h3,5-7H,2,4,8H2,1H3,(H,19,22)(H,18,20,21) INCHIAUX=YAUGXEUJUJPFQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117732 SCANS=15298 104.026482 3035.0 104.296387 3747.0 114.985573 38273.0 135.056137 100963.0 137.071579 27094.0 152.082962 4636.0 159.958481 5172.0 159.972412 99751.0 166.018326 6996.0 169.043594 6083.0 176.932953 3812.0 181.044205 42397.0 183.059433 16297.0 209.038818 140017.0 260.059387 74667.0 296.036072 254133.0 334.045319 11243.0 370.018738 124159.0 456.098938 3508.0 458.090973 3094.0 652.130371 3245.0 778.513855 3562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117733 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117733 SCANS=15299 55.978321 2925.0 59.013451 4945.0 62.321049 3104.0 63.098789 2692.0 65.002876 5735.0 65.039268 328585.0 67.018547 141885.0 91.018837 483117.0 93.034477 26943.0 104.281776 3565.0 108.02166 4779.0 109.029556 4014818.0 117.034698 192934.0 118.710564 3245.0 119.050331 2101896.0 121.029694 9508.0 135.008942 268447.0 136.204758 3526.0 137.024338 5396.0 145.029648 49678.0 148.015472 3416.0 149.024734 19549.0 153.019531 208094.0 158.951263 13530.0 161.024399 12240.0 186.930771 3413.0 198.693802 2907.0 211.078033 6436.0 213.05574 13325.0 216.923447 4922.0 218.920517 3180.0 237.05542 5304.0 241.784805 3173.0 254.907471 16052.0 255.066422 647919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117734 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117734 SCANS=15300 53.03915 4961.0 66.732147 4566.0 68.99736 60283.0 69.033737 4052.0 81.033783 1085148.0 83.013 9060.0 91.054047 17604.0 95.012657 5446.0 96.02079 142821.0 101.023277 6084.0 103.054413 67686.0 109.02845 63617.0 111.00782 56900.0 127.039253 96098.0 136.015472 4708.0 137.023376 21295328.0 141.07106 12556.0 147.043701 36347.0 150.950256 6043.0 165.070312 14433.0 169.064255 73990.0 171.043961 6845.0 197.060104 42933.0 214.39238 4126.0 215.070679 44124.0 239.069794 236132.0 242.05838 6129.0 257.080414 910955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117735 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117735 SCANS=15301 52.189121 2749.0 68.998154 4364.0 69.034248 197022.0 76.931908 2629.0 79.018677 33853.0 81.034447 3842.0 82.424873 3627.0 85.02948 13245.0 92.995651 4052.0 93.034691 25570.0 95.013893 88869.0 97.029503 129148.0 104.321564 2971.0 107.013924 82508.0 107.319283 2535.0 108.021889 10466.0 108.764969 2408.0 119.050323 2309455.0 121.029907 4397.0 123.008904 83729.0 125.024437 180147.0 130.201248 2520.0 135.008896 315933.0 161.024292 2904.0 211.076416 4005.0 212.287216 3065.0 212.307129 2722.0 254.986679 34022.0 255.066391 1099907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117736 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117736 SCANS=15302 55.018471 16559.0 65.038971 40805.0 68.997452 38353.0 70.960587 3878.0 72.377098 3299.0 79.054466 8877.0 81.033783 717492.0 83.0131 24722.0 91.05439 862845.0 95.01265 13148.0 95.049309 37794.0 96.020683 322491.0 101.023453 8395.0 107.04911 259340.0 109.028488 300954.0 111.007736 138288.0 111.04393 63937.0 117.033218 4455.0 117.831657 3926.0 117.840714 3706.0 119.049156 2504743.0 121.02861 25630.0 121.065018 26326.0 123.044167 53939.0 127.039032 105690.0 135.043945 133094.0 136.237488 3583.0 137.023331 5280752.0 141.069962 18015.0 145.028549 4595.0 145.064804 8430.0 147.043976 3876318.0 153.069534 36435.0 154.076508 5522.0 155.03331 45846.0 155.085571 36502.0 159.080978 8199.0 162.140091 3739.0 163.038879 296891.0 165.069855 149423.0 168.05687 5269.0 169.063858 24839.0 173.059784 5106.0 173.096375 4435.0 174.067566 81252.0 181.064346 7814.0 182.073502 4716.0 183.080276 109886.0 185.057709 4339.0 187.075058 22670.0 193.06543 17325.0 197.060196 27440.0 201.091187 6183.0 210.068054 15558.0 211.075256 185388.0 213.054337 6290.0 214.060593 5759.0 215.070374 40840.0 229.085373 76767.0 239.069778 203742.0 242.057404 29620.0 257.080505 5266001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117737 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117737 SCANS=15303 51.336128 2606.0 55.018349 19137.0 56.96524 4172.0 65.038933 18866.0 68.997459 84268.0 69.033829 16402.0 73.94754 2944.0 79.021423 4336.0 84.96032 4921.0 91.054413 4062.0 95.012863 26223.0 103.054153 6016.0 104.279053 4028.0 104.476707 2591.0 105.033661 4811.0 115.054199 24250.0 118.647713 3955.0 119.01252 5343.0 121.027832 5171.0 128.061996 18240.0 129.069931 5732.0 131.048996 40793.0 141.069794 86806.0 143.085403 5730.0 147.043884 30884.0 152.061874 34906.0 153.069809 80118.0 154.077576 10201.0 155.04863 18567.0 155.08548 101326.0 165.069809 318433.0 166.077606 11925.0 167.085449 3050.0 168.056885 29763.0 169.064606 120822.0 170.071533 12309.0 171.0439 196002.0 171.07991 41217.0 176.061783 15188.0 177.070251 20080.0 181.064911 29535.0 182.072174 15403.0 183.080368 167780.0 193.065155 28013.0 194.072922 24454.0 195.079941 4576.0 197.059616 334560.0 210.06813 23654.0 211.075119 121382.0 215.920105 3308.0 221.060242 35352.0 234.650406 3088.0 238.057983 53898.0 239.069931 6130338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117738 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117738 SCANS=15304 64.816559 2478.0 72.123047 2375.0 72.160744 2149.0 74.155907 2681.0 75.576736 2267.0 78.25116 2563.0 79.630981 2776.0 86.083527 2554.0 92.37532 2482.0 104.283783 3662.0 109.029541 12820.0 119.050484 3893.0 136.201965 2719.0 202.949997 2525.0 204.150391 2554.0 227.641235 2668.0 230.215378 2670.0 255.06636 3502.0 328.29187 2415.0 471.457275 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117739 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,2',5'-TRIHYDROXYCHALCONE CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-7-14(18)13-9-12(17)6-8-15(13)19/h1-9,16-17,19H/b7-3+ INCHIAUX=NMANELLSWUVZNL-XVNBXDOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117739 SCANS=15305 51.730541 2829.0 55.055302 2425.0 66.757797 2628.0 82.414909 2425.0 88.071548 2654.0 92.009941 2429.0 98.256882 2808.0 108.98436 3086.0 119.050056 20724.0 135.009384 2698.0 146.960983 3672.0 167.351059 2590.0 255.067291 19472.0 267.193237 2681.0 323.263611 2682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117740 PEPMASS=343.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4',6,7-Tetramethoxyisoflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1OC INCHI=InChI=1S/C19H18O6/c1-21-14-6-5-11(7-16(14)22-2)13-10-25-15-9-18(24-4)17(23-3)8-12(15)19(13)20/h5-10H,1-4H3 INCHIAUX=OYSKBZHHLYECLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117740 SCANS=15306 56.926689 3601.0 68.997467 5109.0 70.583893 3573.0 79.054413 4735.0 85.028717 5149.0 91.054237 6822.0 92.392517 4836.0 95.049118 6940.0 98.554062 3850.0 105.033882 4027.0 107.049133 79049.0 108.056908 4536.0 109.028664 12467.0 110.035789 6096.0 118.041222 7654.0 118.675194 5927.0 121.028442 6519.0 123.043777 22150.0 125.023079 4290.0 125.059532 37093.0 131.049362 5530.0 133.028412 7244.0 135.044342 28658.0 136.05188 8392.0 137.023361 41970.0 137.059555 17338.0 138.067551 25608.0 141.068893 5116.0 145.028641 28539.0 147.043976 15450.0 148.051926 117286.0 149.023071 25108.0 149.059708 21700.0 151.038223 5493.0 151.075409 153820.0 152.047058 34979.0 153.055176 44678.0 153.068787 7438.0 154.025742 4928.0 155.085907 7083.0 162.030609 5044.0 162.067535 15102.0 163.03894 33812.0 163.075287 22750.0 164.04628 6746.0 165.018372 6254.0 165.05455 26478.0 165.069763 28694.0 167.034332 4781.0 169.064453 16193.0 171.080475 7231.0 173.022491 13866.0 175.03891 5793.0 177.055145 13566.0 178.062576 5832.0 179.069336 4455.0 180.041977 31643.0 181.049438 164338.0 181.065323 25438.0 182.072708 15384.0 183.028976 87254.0 183.080231 44958.0 185.060196 4076.0 191.033859 308581.0 191.066589 11464.0 195.08075 16518.0 196.051254 4499.0 197.05928 59422.0 198.052002 308019.0 199.075562 20789.0 201.09079 5754.0 205.049118 19866.0 206.057373 375932.0 207.06456 26832.0 209.059509 7665.0 210.067932 18443.0 211.058838 29375.0 211.07843 64281.0 212.083176 29808.0 213.056274 6207.0 213.090805 86642.0 221.060806 6448.0 222.041 3858.0 222.067154 3578.0 223.075806 19593.0 224.046844 6905.0 225.055054 43106.0 225.090927 16759.0 226.060883 16339.0 227.070221 42662.0 228.078888 8301.0 229.086792 41740.0 236.082428 16030.0 237.054855 47508.0 238.062042 40048.0 239.070511 131700.0 240.052658 3942.0 240.077942 43625.0 241.055588 7268.0 241.085709 182847.0 242.057037 16061.0 243.069916 5846.0 243.101425 139088.0 244.073441 6742.0 246.97435 3606.0 249.054459 15436.0 251.069977 26712.0 252.041382 15520.0 253.049377 27695.0 253.08577 15530.0 254.06015 7485.0 254.093506 24185.0 255.065231 140387.0 255.097534 9675.0 256.072784 16483.0 256.109131 15957.0 257.080658 226640.0 258.086823 7611.0 264.076233 3950.0 265.049408 58505.0 265.081573 5648.0 266.05719 105264.0 267.032593 7695.0 267.065094 197999.0 268.072906 26913.0 269.045013 19258.0 269.0802 150082.0 270.052765 32866.0 270.088654 62863.0 271.096069 94062.0 272.104095 25633.0 279.064819 18826.0 280.037567 5264.0 280.070984 4409.0 281.080505 718046.0 282.052124 16327.0 282.08786 137780.0 283.024506 7262.0 283.060425 207048.0 283.096344 27595.0 284.067902 131910.0 284.104279 53066.0 285.075775 133701.0 286.082214 6906.0 287.091187 6009.0 287.127655 166004.0 293.044525 21787.0 294.051727 68653.0 295.059967 104309.0 296.067657 45327.0 297.039734 17142.0 297.075317 136773.0 297.111359 7032.0 298.04599 21824.0 298.081512 8055.0 299.091187 1219707.0 300.098907 14856.0 309.075287 253568.0 310.083099 152664.0 310.121674 6795.0 311.05423 89536.0 311.091705 131146.0 312.062164 118300.0 312.097443 9748.0 313.070312 321549.0 314.078278 109964.0 315.083679 4508.0 325.069946 31973.0 327.086121 3815406.0 328.093628 139856.0 343.117371 7062121.0 351.901703 4171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117741 PEPMASS=365.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4',6,7-Tetramethoxyisoflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1OC INCHI=InChI=1S/C19H18O6/c1-21-14-6-5-11(7-16(14)22-2)13-10-25-15-9-18(24-4)17(23-3)8-12(15)19(13)20/h5-10H,1-4H3 INCHIAUX=OYSKBZHHLYECLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117741 SCANS=15307 50.537579 2764.0 54.024052 2597.0 55.263199 2382.0 59.699459 2824.0 73.963158 3240.0 75.567528 2696.0 82.409309 2942.0 99.619621 2537.0 102.883682 2309.0 106.1036 2812.0 120.297417 2534.0 132.645233 2495.0 157.927628 2814.0 257.368927 2699.0 350.076477 13726.0 365.099518 3543265.0 383.109741 51100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117742 PEPMASS=437.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-methoxyphen yl ketone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)c2ccccc2OC)cc1 INCHI=InChI=1S/C27H36N2O3/c1-4-28(5-2)21-15-13-20(14-16-21)25-23-11-8-9-17-27(23,31)18-19-29(25)26(30)22-10-6-7-12-24(22)32-3/h6-7,10,12-16,23,25,31H,4-5,8-9,11,17-19H2,1-3H3 INCHIAUX=CDRPREWFAAIKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117742 SCANS=15308 51.023312 7667.0 53.039089 33198.0 54.347858 3201.0 56.130402 3330.0 58.1189 3565.0 61.858688 3805.0 67.054604 89887.0 75.447227 3332.0 77.038872 8942.0 79.054497 61176.0 81.033371 3929.0 81.069832 16868.0 91.054192 7224.0 92.025673 22494.0 92.383469 4455.0 95.049149 20206.0 95.08522 4356.0 105.033318 8979.0 105.043877 4270.0 106.065247 32673.0 107.048882 14356.0 109.101089 141423.0 118.064819 4514.0 119.085373 8375.0 120.28083 3458.0 121.027969 4502.0 121.064636 4067.0 121.088516 26112.0 122.096184 40272.0 125.095268 3809.0 130.065598 4217.0 132.068069 30626.0 132.078705 31117.0 133.075424 5150.0 134.059616 16239.0 134.084503 3976.0 134.096298 231589.0 135.043884 5410734.0 136.111526 14508.0 144.080383 7655.0 146.059738 17774.0 146.083923 6093.0 146.096298 17396.0 147.091614 131398.0 147.103775 16390.0 148.0755 181780.0 148.098633 8114.0 148.111404 64017.0 149.107208 20804.0 150.090942 13248.0 152.070267 5363.0 152.106613 6792.0 158.096146 40232.0 159.091537 4595.0 159.104477 6132.0 160.098022 6877.0 160.11203 136680.0 161.106934 192763.0 161.122009 7176.0 162.09108 26461.0 162.113998 7935.0 162.127396 15538.0 164.070175 4729.0 172.111313 16783.0 173.070557 24547.0 173.105804 4732.0 173.120132 4334.0 174.115128 5922.0 175.086456 20275.0 175.122772 151366.0 176.10675 31361.0 184.111588 21666.0 185.120392 32713.0 186.127182 14847.0 188.093765 36076.0 189.102036 16664.0 196.112152 25107.0 197.120239 15155.0 198.127457 37001.0 199.121735 29769.0 201.138016 19687.0 202.122864 6821.0 203.118362 5248.0 210.126816 50560.0 211.135208 169325.0 212.143478 37254.0 213.151871 100934.0 214.122375 6958.0 217.132492 9064.0 224.105316 7693.0 224.143066 72559.0 226.159348 44405.0 227.153976 19113.0 228.138535 26433.0 228.174072 8068.0 230.154022 7472.0 231.150131 4276.0 237.138321 14168.0 238.122223 72141.0 238.158371 92936.0 239.166504 284141.0 240.101028 20770.0 240.135345 8130.0 240.174057 233143.0 241.169495 18730.0 242.153015 21589.0 245.163742 4369.0 250.121811 6082.0 251.153503 24361.0 252.099228 4373.0 253.1353 29914.0 253.164566 29747.0 254.117081 9186.0 254.177658 7714.0 255.185028 477070.0 256.13266 46087.0 256.167725 19604.0 257.175446 16444.0 258.152496 4653.0 258.184723 25576.0 264.125458 25293.0 265.132568 93899.0 267.11087 26029.0 268.132721 27398.0 271.180023 93771.0 272.187378 15751.0 273.195496 799334.0 277.132538 8477.0 279.116852 6585.0 279.148651 75367.0 281.128021 24297.0 281.164398 29254.0 282.138702 10130.0 282.171753 8476.0 283.143066 6051.0 283.177612 6791.0 288.15921 15059.0 291.148346 8695.0 292.151184 4381.0 293.125885 7954.0 295.143005 153044.0 299.174652 13372.0 309.159668 77760.0 331.216431 44597.0 346.177246 4170.0 357.194611 6211.0 359.210571 57384.0 361.190155 22025.0 371.210205 8129.0 373.226898 60461.0 375.206879 14630.0 377.22113 6335.0 389.221344 350032.0 390.230194 34904.0 391.236511 54608.0 407.231964 52790.0 408.240845 26050.0 437.278809 4892837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117743 PEPMASS=459.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-methoxyphen yl ketone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)c2ccccc2OC)cc1 INCHI=InChI=1S/C27H36N2O3/c1-4-28(5-2)21-15-13-20(14-16-21)25-23-11-8-9-17-27(23,31)18-19-29(25)26(30)22-10-6-7-12-24(22)32-3/h6-7,10,12-16,23,25,31H,4-5,8-9,11,17-19H2,1-3H3 INCHIAUX=CDRPREWFAAIKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117743 SCANS=15309 96.456078 2690.0 208.64119 2885.0 358.260742 3778.0 377.671387 3085.0 430.029114 2701.0 459.261108 1685804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117744 PEPMASS=380.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C22H21NO5/c1-2-27-21(25)13-15-7-9-17(10-8-15)23-12-11-19(24)18-14-16-5-3-4-6-20(16)28-22(18)26/h3-10,14,23H,2,11-13H2,1H3 INCHIAUX=NQRKVPYHMDZOEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117744 SCANS=15310 50.663269 2403.0 57.51046 2614.0 59.74852 2204.0 62.222061 2614.0 62.462608 2422.0 91.054169 3707.0 92.4067 3119.0 103.054291 14503.0 118.06501 42056.0 118.135841 2377.0 119.051971 2772.0 119.072777 56596.0 120.604393 2430.0 146.059784 10463.0 147.04422 3411.0 164.070419 737196.0 171.044052 20629.0 185.454514 2718.0 189.054581 32375.0 191.033539 18319.0 192.101654 883754.0 201.054413 11987.0 260.104553 2677.0 288.101654 55816.0 362.139771 12423.0 380.146454 22374.0 404.554626 2546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117745 PEPMASS=402.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C22H21NO5/c1-2-27-21(25)13-15-7-9-17(10-8-15)23-12-11-19(24)18-14-16-5-3-4-6-20(16)28-22(18)26/h3-10,14,23H,2,11-13H2,1H3 INCHIAUX=NQRKVPYHMDZOEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117745 SCANS=15311 53.592911 2121.0 78.945557 2378.0 82.414307 2678.0 104.399841 2332.0 146.339981 2394.0 156.427521 2812.0 157.396301 2355.0 194.582962 2179.0 211.016449 2549.0 211.036148 19816.0 214.083984 4691.0 240.240387 2483.0 266.192413 2602.0 267.045135 2685.0 277.859344 2620.0 289.076904 2378.0 402.130615 286140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117746 PEPMASS=288.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)Galanthamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14?,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-XTIDWKMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117746 SCANS=15312 55.018311 1132478.0 56.049992 103554.0 58.065601 2894434.0 67.054604 41912.0 69.034027 28586.0 69.56881 19374.0 72.081261 105177.0 79.054253 41692.0 80.049889 40417.0 81.033737 82353.0 81.070137 85201.0 91.054314 278533.0 93.070038 303649.0 94.065002 188284.0 95.049263 23619.0 103.054291 26715.0 105.069817 256875.0 106.065033 19834.0 107.049316 80394.0 108.080811 30363.0 109.064613 358494.0 115.054253 72973.0 121.06488 123210.0 122.07222 21734.0 123.080437 85212.0 124.075821 24301.0 128.062042 199666.0 129.069672 182863.0 132.080734 220956.0 133.064697 74756.0 133.089066 231735.0 133.099625 34520.0 134.096283 138938.0 135.080399 484652.0 136.198944 31626.0 137.059738 266099.0 138.067459 41263.0 141.069916 112373.0 142.077759 94686.0 143.049484 77662.0 143.085388 297650.0 144.056473 82077.0 145.064728 88933.0 145.100845 21631.0 146.072418 95156.0 147.080261 45000.0 148.051285 30110.0 150.090759 37860.0 151.075577 183385.0 151.098709 203850.0 152.061905 113690.0 153.069656 271985.0 154.077301 98684.0 155.049973 20696.0 155.085144 187074.0 157.064713 117239.0 157.100937 30158.0 157.964355 31097.0 158.07254 83553.0 159.080399 222976.0 160.088333 144792.0 161.059921 116687.0 161.095993 667716.0 162.067139 196498.0 163.07515 105564.0 165.069473 275648.0 166.077423 524979.0 167.08551 314093.0 168.057526 95327.0 169.06485 292571.0 169.100494 129549.0 170.072266 531975.0 171.080139 444047.0 172.051605 22034.0 172.088669 29895.0 173.095718 71008.0 174.067429 130297.0 175.075272 981659.0 175.111588 604683.0 178.078064 100674.0 179.085403 883672.0 180.056747 27202.0 181.064682 882186.0 181.100998 721589.0 182.072449 2408204.0 183.043716 598148.0 183.08046 277419.0 184.051895 131103.0 184.087891 31460.0 185.095917 1482563.0 187.074677 178786.0 188.083054 219197.0 189.053131 35970.0 189.071365 42704.0 189.090866 500627.0 190.077377 118233.0 191.067139 24403.0 191.085251 413788.0 193.100739 31598.0 194.07251 371284.0 195.080765 209002.0 196.087723 80812.0 197.060425 375222.0 197.095764 1099513.0 198.067398 12909003.0 199.075485 535437.0 201.090637 104138.0 203.106522 1157716.0 207.080231 378191.0 208.088272 38968.0 209.073532 45335.0 209.09584 1112361.0 210.067337 493190.0 210.103333 43949.0 210.127289 81581.0 211.075134 146587.0 212.083694 177717.0 213.090805 17941318.0 214.061661 128662.0 215.1064 25241.0 216.07869 160930.0 216.100677 36459.0 221.082947 23372.0 222.09082 46179.0 223.09938 84573.0 224.082489 152454.0 225.090729 2202398.0 226.097763 121747.0 227.069626 91488.0 227.106232 128098.0 229.085663 186096.0 231.101273 5043141.0 236.106216 93283.0 237.114166 26443.0 238.122055 68611.0 239.106583 146961.0 239.130066 30887.0 240.102448 84797.0 241.121674 74766.0 242.092621 100276.0 245.116318 79095.0 253.121277 29606.0 254.117386 326449.0 255.124786 432574.0 257.117157 189896.0 270.148376 2878965.0 288.158997 25421036.0 309.189301 25209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117747 PEPMASS=310.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)Galanthamine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14?,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-XTIDWKMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117747 SCANS=15313 50.8442 2613.0 52.847279 2689.0 58.960911 10628.0 61.673431 2802.0 62.026669 3295.0 82.393288 2763.0 136.974411 4640.0 141.549042 2937.0 154.984406 11841.0 155.988037 3465.0 172.993622 3565.0 190.313965 2906.0 210.397797 5958.0 263.905151 22211.0 286.921661 19248.0 294.110016 15684.0 295.117889 16412.0 308.736267 4550.0 310.140808 7074243.0 328.153046 4036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117748 PEPMASS=403.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclooctyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidin e-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCCCCCC2)ccc1O INCHI=InChI=1S/C22H30N2O5/c1-3-28-18-13-15(11-12-17(18)25)20-19(14(2)23-22(27)24-20)21(26)29-16-9-7-5-4-6-8-10-16/h11-13,16,20,25H,3-10H2,1-2H3,(H2,23,24,27) INCHIAUX=LUCWJFFQULMITP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117748 SCANS=15314 51.374599 2779.0 53.002609 4218.0 55.054501 18648.0 57.07024 4177.0 61.040131 44018.0 67.054512 3880.0 69.070297 339148.0 79.054321 4762.0 81.731087 3092.0 84.044777 25841.0 89.038353 14669.0 91.05442 36866.0 92.372093 3378.0 94.028427 5063.0 96.007927 4270.0 103.054329 44771.0 105.069489 20272.0 111.043892 7232.0 111.116661 32663.0 112.038933 4135.0 115.054298 128506.0 117.033363 26602.0 117.069267 3910.0 130.064606 5085.0 131.049332 53180.0 133.064362 25480.0 135.044174 47819.0 136.200577 3909.0 137.034576 72871.0 138.054749 14181.0 139.075546 4092.0 141.032959 7031.0 142.6866 3061.0 143.049164 282474.0 145.028442 81648.0 149.059555 4052.0 155.045074 207729.0 158.05954 32347.0 159.029388 5203.0 159.0439 97654.0 160.051346 11770.0 160.076126 3927.0 161.05954 146519.0 162.054764 5618.0 163.039001 189436.0 166.086517 59782.0 167.070068 7032.0 168.942719 3209.0 175.062576 31925.0 176.070572 37840.0 177.054352 31281.0 177.077255 3674.0 186.031616 40442.0 186.052811 29747.0 187.038879 1928204.0 189.054535 5240.0 189.090759 80104.0 191.070206 466004.0 203.057571 29502.0 204.041519 34081.0 204.065399 38565.0 204.101776 397905.0 205.049561 264644.0 205.066116 3617.0 206.116638 4764.0 212.033279 12014.0 215.070145 612492.0 217.085968 16313.0 225.485825 3159.0 232.096695 190436.0 232.169052 3611.0 233.080704 1475401.0 247.981506 3518.0 250.10704 201826.0 258.073822 4687.0 265.153198 5386.0 275.102386 62923.0 276.085938 40146.0 293.112823 198006.0 360.21698 33214.0 376.824646 4123.0 403.22287 531847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117749 PEPMASS=805.438 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclooctyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidin e-5-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCCCCCC2)ccc1O INCHI=InChI=1S/C22H30N2O5/c1-3-28-18-13-15(11-12-17(18)25)20-19(14(2)23-22(27)24-20)21(26)29-16-9-7-5-4-6-8-10-16/h11-13,16,20,25H,3-10H2,1-2H3,(H2,23,24,27) INCHIAUX=LUCWJFFQULMITP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117749 SCANS=15315 57.0704 11631.0 60.044811 8678.0 61.04007 163626.0 61.043289 10836.0 63.554859 5571.0 66.033897 6736.0 67.018257 20727.0 67.054558 14812.0 68.01297 5231.0 69.070259 1446449.0 70.02906 9610.0 73.438499 5436.0 74.096603 6198.0 75.063217 5444.0 79.054489 12388.0 83.086258 6173.0 84.044647 212378.0 89.038803 32460.0 91.054237 85274.0 94.02874 57029.0 96.007957 54402.0 102.054863 192917.0 103.05423 90484.0 105.033539 12564.0 105.070053 57942.0 107.048943 24157.0 109.039513 13767.0 110.023804 60343.0 111.043953 97490.0 111.108757 10720.0 111.116707 180531.0 112.039108 36383.0 113.038757 9149.0 115.054123 339370.0 117.03344 74763.0 119.04882 7781.0 120.079857 7766.0 128.033936 11859.0 128.061646 7105.0 130.064865 13542.0 131.049011 121087.0 133.064667 91591.0 135.044098 90619.0 136.039078 11463.0 137.023773 49203.0 137.034424 829210.0 138.054901 159170.0 139.075592 19533.0 141.033218 23902.0 143.049042 1227842.0 143.084488 19431.0 145.028229 308781.0 148.075073 12844.0 149.059586 26769.0 155.044968 3511760.0 158.036194 8737.0 158.059692 95437.0 159.043961 286448.0 159.080124 7185.0 160.052017 51934.0 160.075775 12957.0 161.05954 786133.0 162.05484 28003.0 163.038788 583991.0 164.034012 448003.0 166.086121 838176.0 167.070084 57569.0 171.080109 10713.0 173.060028 7321.0 175.062714 61628.0 176.070358 119535.0 177.054367 101734.0 177.077896 26414.0 178.086182 9833.0 184.039551 8573.0 186.030838 111624.0 186.054504 119676.0 187.038742 7295107.0 188.084106 6839.0 189.053864 27784.0 189.090759 479805.0 190.08522 8841.0 191.070038 1937285.0 192.065186 851632.0 202.04982 9317.0 203.057327 141298.0 204.041534 107857.0 204.065399 206763.0 204.101654 1946584.0 205.049347 1893678.0 205.065308 40290.0 206.117325 111881.0 212.033386 60691.0 212.164261 238800.0 215.069977 3230614.0 217.085617 41891.0 232.096481 1146949.0 233.08049 4138680.0 234.113419 7804.0 247.044785 7012.0 249.123184 122169.0 250.106995 318085.0 258.07486 12092.0 265.154144 707538.0 275.10202 233710.0 276.086212 57277.0 293.112579 1149465.0 329.558594 5792.0 334.138062 26954.0 360.215668 105812.0 403.222107 7315629.0 444.247894 261840.0 515.079224 6059.0 727.838379 6497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117750 PEPMASS=401.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclooctyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidin e-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCCCCCC2)ccc1O INCHI=InChI=1S/C22H30N2O5/c1-3-28-18-13-15(11-12-17(18)25)20-19(14(2)23-22(27)24-20)21(26)29-16-9-7-5-4-6-8-10-16/h11-13,16,20,25H,3-10H2,1-2H3,(H2,23,24,27) INCHIAUX=LUCWJFFQULMITP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117750 SCANS=15316 50.15387 2644.0 52.851929 2592.0 55.921341 2359.0 63.195641 2505.0 68.038193 2240.0 73.964622 2612.0 79.146683 2634.0 81.778992 2726.0 92.388397 2636.0 92.995651 4309.0 104.2995 2902.0 104.87011 2523.0 108.990913 3264.0 109.040573 21973.0 116.995743 5789.0 118.992249 11249.0 133.029373 34248.0 136.041168 3460.0 146.024887 2420.0 153.029678 4917.0 154.99147 3150.0 158.038101 8911.0 158.06105 5557.0 159.031082 2647.0 159.045395 5336.0 160.016785 20168.0 160.039993 17420.0 162.02005 2459.0 163.027954 5527.0 174.056274 38671.0 175.064087 41149.0 176.071518 44988.0 187.07666 5267.0 188.071838 4735.0 189.055862 10235.0 200.03566 16199.0 202.051071 12529.0 204.102661 5869.0 209.180984 10117.0 215.045959 6154.0 216.05455 10191.0 216.989685 12076.0 217.037521 11875.0 217.061539 5128.0 218.046936 19212.0 227.046707 22793.0 228.989487 10159.0 229.025635 22489.0 230.986069 3488.0 243.041107 248545.0 244.048737 34749.0 244.984467 4085.0 263.139893 10781.0 266.986298 43266.0 267.015686 4692.0 273.088196 15455.0 282.979065 2710.0 294.980865 10800.0 312.161652 39211.0 314.139984 32174.0 314.986572 2745.0 316.983398 19015.0 320.47464 3795.0 328.155579 128665.0 329.160736 4043.0 330.171906 15340.0 336.99173 4323.0 340.986664 4768.0 352.9823 4014.0 358.202789 165265.0 360.974762 10995.0 380.977753 27837.0 400.984161 54620.0 401.208313 248639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117751 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[5-(phenylmethoxy)indol-3-yl]ethyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C19H20N2O2/c1-14(22)20-10-9-16-12-21-19-8-7-17(11-18(16)19)23-13-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22) INCHIAUX=NYFDZJCKTLWFCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117751 SCANS=15317 51.023739 4197.0 53.268532 3743.0 65.038933 96184.0 65.119499 3119.0 66.744537 3189.0 86.060173 151546.0 91.054298 6404025.0 103.053917 40190.0 108.044533 23475.0 115.054176 95642.0 117.069733 788758.0 118.06517 4427.0 118.658493 3502.0 122.059967 36961.0 129.069794 13922.0 130.065552 13054.0 131.049011 13409.0 131.072678 8229.0 132.080154 5714.0 133.052612 7291.0 134.059967 22519.0 143.072571 12733.0 144.056885 5787.0 144.080627 98628.0 145.06459 53791.0 146.059875 419474.0 148.075714 20682.0 154.064468 6690.0 158.060104 20436.0 159.067673 739737.0 160.075348 64206.0 162.091263 14064.0 170.799515 3750.0 171.067993 5133.0 172.075424 1061163.0 175.085831 29723.0 189.101059 29926.0 190.086441 7419.0 196.075455 17259.0 200.093857 13803.0 205.098938 11577.0 206.09613 5040.0 207.103592 5219.0 213.100906 13097.0 214.086273 26920.0 215.085373 6339.0 217.091843 21155.0 218.096725 14302.0 220.075363 43283.0 221.082321 25811.0 222.089523 3380.0 222.127625 16126.0 224.106384 4884.0 231.111984 45329.0 232.111343 6660.0 234.064499 6142.0 234.090942 178174.0 235.098618 192022.0 238.122025 17591.0 248.106247 26257.0 249.115356 7410.0 250.122147 4340660.0 267.148865 19206.0 274.121674 25352.0 280.13385 5215.0 291.148254 97713.0 292.132385 209235.0 309.159027 721055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117752 PEPMASS=331.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[5-(phenylmethoxy)indol-3-yl]ethyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C19H20N2O2/c1-14(22)20-10-9-16-12-21-19-8-7-17(11-18(16)19)23-13-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22) INCHIAUX=NYFDZJCKTLWFCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117752 SCANS=15318 50.40229 2561.0 63.35841 2315.0 85.962822 2444.0 92.382111 3399.0 94.026108 2623.0 98.983932 15408.0 100.806709 2727.0 104.293022 3162.0 136.109421 2625.0 153.524673 2772.0 168.041977 14141.0 174.662003 2433.0 202.459396 3097.0 240.086426 848141.0 331.140991 1484662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117753 PEPMASS=307.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[5-(phenylmethoxy)indol-3-yl]ethyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C19H20N2O2/c1-14(22)20-10-9-16-12-21-19-8-7-17(11-18(16)19)23-13-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22) INCHIAUX=NYFDZJCKTLWFCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117753 SCANS=15319 58.029442 34761.0 74.343887 2297.0 82.421097 3397.0 92.99543 4341.0 102.956451 23596.0 117.595741 2305.0 122.897621 2333.0 144.045258 379831.0 145.052765 20297.0 157.053085 47445.0 158.017822 2615.0 159.032272 5467.0 168.988525 2526.0 193.922195 2224.0 216.090073 384541.0 216.990341 10163.0 220.076248 2962.0 221.083817 28903.0 233.084641 4170.0 234.092148 3464.0 235.095764 5387.0 242.985992 19814.0 247.101593 3272.0 248.107498 20759.0 266.985992 26427.0 286.990845 5763.0 306.983673 5126.0 307.144867 201152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117754 PEPMASS=353.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[5-(phenylmethoxy)indol-3-yl]ethyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C19H20N2O2/c1-14(22)20-10-9-16-12-21-19-8-7-17(11-18(16)19)23-13-15-5-3-2-4-6-15/h2-8,11-12,21H,9-10,13H2,1H3,(H,20,22) INCHIAUX=NYFDZJCKTLWFCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117754 SCANS=15320 63.200329 2298.0 66.327301 2125.0 69.13839 2606.0 76.186684 2248.0 92.285591 2489.0 92.394463 2781.0 92.401268 2337.0 102.948959 4094.0 103.919739 2604.0 120.961617 3165.0 144.045303 11319.0 146.938675 5010.0 148.956772 2851.0 215.631287 2421.0 216.089645 12469.0 226.892014 2495.0 266.986267 3420.0 305.209656 2101.0 307.145508 18891.0 352.984985 3268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117755 PEPMASS=469.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth ylphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C27H36N2O5/c1-18-8-10-20(11-9-18)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)19-15-22(32-2)26(34-4)23(16-19)33-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VNKCHUMFJCPYPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117755 SCANS=15321 56.049999 778596.0 64.462273 4338.0 65.03907 25931.0 67.054657 312030.0 70.065437 6209.0 72.47879 3758.0 73.960983 3969.0 75.044319 3662.0 79.054482 53019.0 81.07016 71246.0 82.406937 4605.0 84.044594 63580.0 89.184288 3438.0 91.054314 137359.0 92.062447 8749.0 93.057518 45341.0 93.069969 43616.0 96.081017 7345.0 104.295677 4194.0 105.069908 8855.0 106.041893 4561.0 106.064957 5644.0 107.049019 7999.0 107.085426 51243.0 108.08078 1215570.0 109.065308 4414.0 109.101273 75622.0 110.059959 33515.0 113.426613 3484.0 116.070099 3328.0 117.069832 5766.0 118.065018 17080.0 119.072868 3751.0 119.075447 5102.0 119.08564 83699.0 119.740334 3503.0 120.080803 4959241.0 121.064507 9113.0 123.044037 4959.0 123.08033 4751.0 123.603043 4460.0 134.096375 358011.0 136.051788 22799.0 136.111633 6872.0 137.059784 23568.0 138.067886 33858.0 146.060638 3949.0 146.096344 7283.0 148.051971 97472.0 148.074768 37784.0 148.111847 7356.0 151.038696 7948.0 151.075226 25145.0 154.062332 39453.0 159.091995 23653.0 162.054794 48721.0 165.054749 5372.0 165.102264 395586.0 166.062378 207320.0 167.070587 32446.0 169.085907 25051.0 173.10849 6148.0 175.07547 5380.0 176.083893 32778.0 177.078674 293197.0 177.102356 1064134.0 178.050003 8695.0 180.078369 6999.0 181.085861 1312931.0 188.083084 21739.0 189.089966 5699.0 190.098602 5236.0 191.117828 1073606.0 192.07811 17980.0 193.07222 4828.0 195.102112 21526.0 197.079834 8345.0 201.090988 20191.0 202.09903 32042.0 203.10672 6653.0 204.079086 7574.0 205.086029 4870.0 205.12265 12124.0 206.095428 4175.0 207.101517 57925.0 208.096375 54454.0 213.091919 4431.0 213.127502 7223.0 214.100311 8077.0 215.107391 19623.0 216.114304 5633.0 218.093079 8427.0 219.102356 27695.0 228.113831 19445.0 229.122192 41522.0 230.131119 31952.0 231.101273 15138.0 233.116028 29784.0 241.122253 20195.0 242.132065 4567.0 243.138199 7375.0 244.146103 62295.0 245.11676 4720.0 256.137207 30959.0 258.114594 4210.0 260.139801 4809.0 261.148376 53482.0 270.149994 33177.0 272.165253 4829.0 274.144257 22748.0 275.16391 162171.0 279.15979 15666.0 282.149994 4272.0 283.182892 5023.0 284.164337 74202.0 285.172638 24589.0 286.143311 31359.0 287.163849 197670.0 287.199005 7956.0 288.160156 24664.0 293.174805 15576.0 300.158783 4658.0 302.175262 35542.0 305.173615 8344.0 316.190094 80352.0 334.199799 55084.0 343.165344 45429.0 451.258667 1481826.0 469.269348 1718615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117756 PEPMASS=513.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth ylphenyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C27H36N2O5/c1-18-8-10-20(11-9-18)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)19-15-22(32-2)26(34-4)23(16-19)33-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VNKCHUMFJCPYPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117756 SCANS=15322 73.920326 2709.0 82.029716 35388.0 83.822113 2520.0 92.402122 2758.0 97.754044 2858.0 103.531502 2751.0 104.307983 3243.0 104.315666 2699.0 106.066139 94791.0 148.076736 5438.0 158.009552 2785.0 163.088211 4409.0 189.103134 59692.0 209.111755 9873.0 289.13327 2689.0 304.153839 2731.0 419.010284 2514.0 467.255371 248035.0 535.584839 3008.0 663.990356 3115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117757 PEPMASS=491.252 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth ylphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C27H36N2O5/c1-18-8-10-20(11-9-18)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)19-15-22(32-2)26(34-4)23(16-19)33-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VNKCHUMFJCPYPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117757 SCANS=15323 51.881199 3038.0 54.056931 2703.0 73.962982 3335.0 74.747643 2441.0 101.321953 2350.0 111.756157 2557.0 189.052261 10088.0 217.443497 2711.0 275.941315 2722.0 333.270874 2622.0 374.205322 3028.0 380.597412 2714.0 473.23999 3641.0 491.251343 1839563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117758 PEPMASS=503.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth ylphenyl)acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C27H36N2O5/c1-18-8-10-20(11-9-18)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)19-15-22(32-2)26(34-4)23(16-19)33-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VNKCHUMFJCPYPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117758 SCANS=15324 62.676281 2460.0 66.758957 3546.0 67.257423 2495.0 67.633743 2405.0 80.562943 2531.0 81.933311 2375.0 82.418427 2766.0 147.526566 2321.0 164.40065 3239.0 196.265823 2540.0 208.392334 11614.0 241.514297 2433.0 286.714447 2805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117759 PEPMASS=231.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117759 SCANS=15325 56.049931 34876.0 60.061581 2487.0 60.785461 2651.0 74.023972 220687.0 82.404701 2711.0 84.039162 2675.0 84.959549 3471.0 88.381378 2654.0 91.054459 6761.0 102.054932 48556.0 103.053871 3512.0 115.05439 16215.0 117.057327 28558.0 117.069977 32440.0 118.065102 167910.0 121.076118 2869.0 129.06958 10931.0 130.065094 581237.0 131.085373 16223.0 132.080734 33438.0 136.224747 2512.0 141.069748 17349.0 142.06514 17222.0 143.072891 437036.0 144.080688 221438.0 145.076385 3313.0 146.059952 433043.0 146.095917 12990.0 154.064972 222989.0 155.072754 16704.0 156.080688 82595.0 157.08844 127601.0 158.096375 2364307.0 159.091675 13652.0 160.07637 4414.0 167.072601 29269.0 168.080643 570033.0 169.088821 42290.0 170.060349 37752.0 170.096527 32538.0 170.736115 2837.0 172.07576 32010.0 185.107147 32742.0 187.12291 23029.0 188.070419 435990.0 196.075485 44177.0 214.08606 487236.0 217.216156 2784.0 231.112488 480686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117760 PEPMASS=231.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117760 SCANS=15326 55.018219 3538.0 56.049938 94697.0 56.052879 3751.0 56.965229 3369.0 58.960789 11372.0 68.049767 6194.0 69.88414 3071.0 70.06559 13676.0 74.023987 512801.0 74.060562 3514.0 74.931282 26603.0 79.045479 3190.0 82.284561 3301.0 84.045052 6451.0 84.960136 3917.0 86.584023 3392.0 91.054573 20528.0 91.15773 3156.0 93.057426 11735.0 101.003227 42232.0 102.047302 5385.0 102.054901 130915.0 103.054466 15155.0 104.275917 4017.0 115.054329 32465.0 117.057449 66798.0 117.069847 80585.0 118.065071 512122.0 122.364037 3774.0 128.050293 5491.0 128.06189 15740.0 129.069717 20554.0 130.06517 1484547.0 131.075195 4941.0 131.085251 37540.0 132.080826 100711.0 141.070023 39415.0 142.065308 53428.0 143.073029 951733.0 144.045715 12044.0 144.080765 582704.0 145.064545 5468.0 145.075928 17180.0 146.060013 1113768.0 146.095139 29480.0 152.5746 3724.0 154.065125 472259.0 154.985123 4032.0 155.072891 38685.0 156.080856 190822.0 157.088654 272070.0 158.09642 5285012.0 159.091934 40008.0 160.076065 18735.0 167.0728 75096.0 168.080734 1272357.0 169.073624 5285.0 169.088821 98544.0 169.103485 3961.0 170.060104 100499.0 170.076996 5010.0 170.080643 4503.0 170.096344 84646.0 170.955963 7816.0 172.075668 88230.0 185.107224 84435.0 186.090576 6646.0 187.122635 47404.0 188.070511 1071963.0 188.965729 7113.0 196.075577 77162.0 214.08606 1094880.0 231.112595 1021690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117761 PEPMASS=229.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117761 SCANS=15327 53.49437 2184.0 59.330299 2078.0 62.737301 2334.0 72.004784 4885.0 72.008942 69685.0 74.024628 20944.0 80.160103 2222.0 82.239166 2327.0 88.103287 2195.0 92.050583 98281.0 100.040466 447738.0 116.050636 524704.0 118.578583 2390.0 122.970078 4565.0 130.066986 4066.0 138.964935 63174.0 142.066284 272718.0 144.082031 17856.0 154.959579 29002.0 155.075531 3369.0 156.069321 57790.0 156.082413 57754.0 157.07724 9683.0 158.097412 24429.0 166.066528 5070.0 166.960266 10481.0 168.082016 35859.0 169.077042 4622.0 181.077591 3304.0 182.940079 2287.0 182.954758 90979.0 183.092529 41686.0 185.108444 271388.0 187.063873 3179.0 210.949982 23170.0 212.346817 3351.0 228.96077 13344.0 229.098221 409875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117762 PEPMASS=229.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117762 SCANS=15328 50.45702 2156.0 55.394642 2054.0 56.872341 1949.0 62.355881 2418.0 66.757843 2563.0 72.008919 21999.0 74.02459 8243.0 83.418694 2365.0 84.456177 2158.0 92.050568 29424.0 100.040428 134126.0 105.001282 2584.0 112.986107 2428.0 116.050537 182849.0 138.964691 4193.0 142.066055 87531.0 144.081772 4484.0 156.068954 19365.0 156.081955 23513.0 158.097107 4180.0 166.065231 4427.0 168.081833 11335.0 182.954971 2915.0 183.092499 14755.0 185.108307 82881.0 228.91684 4592.0 229.097977 225033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117763 PEPMASS=459.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117763 SCANS=15329 53.518921 2254.0 72.008743 3362.0 92.050453 5085.0 97.998749 2725.0 100.040337 36145.0 104.30394 3215.0 116.050453 34633.0 118.673073 3279.0 136.229019 2986.0 142.066284 16890.0 156.082428 3176.0 185.108459 16692.0 199.499039 2680.0 207.957153 10559.0 228.918655 2933.0 229.098251 101193.0 283.601776 2824.0 303.258453 2799.0 431.38559 2888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117764 PEPMASS=459.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5470-37-1 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21 INCHI=InChI=1S/C13H14N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12/h2-5,7,11,14-15H,6H2,1H3,(H,16,17) INCHIAUX=ZUPHXNBLQCSEIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117764 SCANS=15330 50.872898 2497.0 52.92717 2424.0 53.139091 2141.0 61.96143 2088.0 64.532532 2222.0 68.154488 2355.0 69.603027 2465.0 76.582298 2503.0 79.975616 2343.0 83.326538 2357.0 92.391151 3626.0 100.040207 4882.0 104.301514 2596.0 116.050522 11358.0 142.066635 3289.0 174.293015 2305.0 185.109161 3166.0 229.098221 30080.0 329.636932 2836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117765 PEPMASS=259.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-methyl-4-(piperazinylmethyl)chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCNCC3)cc(=O)oc2c1 INCHI=InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3 INCHIAUX=OKJVOMAJPDVZJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117765 SCANS=15331 51.698689 2919.0 56.049938 225628.0 57.057739 90630.0 57.06076 5139.0 58.065571 46820.0 64.950508 3066.0 68.049744 17294.0 70.065453 179375.0 71.060677 17690.0 72.080879 5759.0 73.076302 18827.0 73.945374 3172.0 80.049858 3710.0 82.065437 6809.0 82.387947 2859.0 83.060577 118705.0 84.068398 438896.0 85.076202 1267080.0 86.084007 176642.0 86.088417 3840.0 87.091797 59412.0 91.054176 57474.0 92.370354 2758.0 94.064873 3458.0 97.076111 49098.0 98.083763 20136.0 99.08445 3606.0 99.09166 101527.0 105.069603 26677.0 106.064949 3967.0 113.071259 4920.0 115.053787 29344.0 116.061867 13237.0 117.069794 96943.0 119.085373 44014.0 119.344177 3317.0 121.064796 13364.0 123.09153 6066.0 124.099426 4943.0 125.070572 3966.0 125.270973 2958.0 128.061966 25959.0 129.069763 56146.0 131.085403 49571.0 131.096008 4349.0 132.056992 4816.0 133.064713 26717.0 135.080154 13967.0 143.085632 16733.0 144.080566 5138.0 145.064667 1163375.0 146.06015 7060.0 147.080246 230917.0 151.086273 7003.0 157.064377 21576.0 158.096176 13888.0 159.080078 121686.0 160.051605 72254.0 160.075012 25164.0 160.111847 6752.0 161.059525 530166.0 171.080429 21002.0 172.074524 4836.0 173.059494 111776.0 173.083099 13339.0 173.097153 6004.0 174.091293 48989.0 175.075165 289634.0 184.075424 4708.0 186.090897 79042.0 187.075195 73026.0 187.094193 5314.0 188.070267 15425.0 188.106781 82472.0 198.090866 5510.0 202.085922 14423.0 204.101761 4174.0 214.085754 45710.0 216.101837 247937.0 216.125259 16413.0 217.133331 7132.0 230.117538 43762.0 231.148972 20924.0 241.133041 20566.0 242.117783 4635.0 258.06424 3784.0 259.143707 3565933.0 260.228821 3617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117766 PEPMASS=281.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-methyl-4-(piperazinylmethyl)chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCNCC3)cc(=O)oc2c1 INCHI=InChI=1S/C15H18N2O2/c1-11-2-3-13-12(9-15(18)19-14(13)8-11)10-17-6-4-16-5-7-17/h2-3,8-9,16H,4-7,10H2,1H3 INCHIAUX=OKJVOMAJPDVZJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117766 SCANS=15332 56.31562 2064.0 67.374336 2037.0 84.959747 3911.0 89.111488 2262.0 151.654434 2263.0 208.424606 2323.0 228.924652 2160.0 281.12561 180671.0 289.215698 2576.0 292.133423 2209.0 297.580627 2165.0 299.135956 13168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117767 PEPMASS=267.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Benzyloxytryptamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 INCHIAUX=JOYGWYISRWPUIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117767 SCANS=15333 51.02354 13489.0 51.410992 7133.0 63.02343 12695.0 65.039009 517790.0 89.038986 16456.0 90.046806 13548.0 91.054413 33194116.0 100.455338 8008.0 103.053902 49781.0 105.069366 21694.0 115.054466 39873.0 117.069992 250152.0 130.065277 139875.0 130.763885 8494.0 131.073013 329716.0 132.080444 12500.0 143.073608 29553.0 144.080948 187283.0 145.052872 8260.0 145.06514 46243.0 146.060028 177963.0 146.071564 12117.0 147.068039 42339.0 154.065247 30798.0 158.060181 40106.0 159.06781 982652.0 172.075592 839644.0 205.100922 7885.0 220.075287 13057.0 221.081741 15309.0 222.127686 39193.0 224.107285 9335.0 234.091461 70719.0 235.099808 54298.0 238.122635 65874.0 248.107422 7677.0 250.122452 15119158.0 267.148895 120799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117768 PEPMASS=533.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Benzyloxytryptamine CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 INCHIAUX=JOYGWYISRWPUIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117768 SCANS=15334 52.20253 2659.0 55.884998 3397.0 58.443451 2655.0 59.818741 2978.0 60.518551 3396.0 65.039101 18878.0 76.537918 3166.0 91.054443 1766655.0 104.286346 3500.0 130.065262 3973.0 131.072861 3391.0 136.2146 4635.0 146.060745 2861.0 159.067993 33083.0 172.076324 22845.0 172.090027 2934.0 250.122528 841778.0 255.41185 4039.0 267.149048 175029.0 366.12616 2913.0 533.460327 3575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117769 PEPMASS=265.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Benzyloxytryptamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 INCHIAUX=JOYGWYISRWPUIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117769 SCANS=15335 80.829193 2235.0 92.233093 2352.0 98.6604 2942.0 102.952606 2456.0 130.124359 2755.0 136.231201 3013.0 144.045563 117724.0 145.053284 3893.0 150.356796 2321.0 157.054092 3548.0 174.080185 93054.0 212.356705 2585.0 220.076859 9355.0 221.084946 52844.0 230.515869 2716.0 234.093033 18008.0 235.100952 34936.0 236.108658 29771.0 265.13504 1224544.0 267.090393 67769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117770 PEPMASS=311.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Benzyloxytryptamine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2 INCHIAUX=JOYGWYISRWPUIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117770 SCANS=15336 60.961449 2364.0 61.296791 2578.0 82.411827 2136.0 82.98114 2261.0 118.966248 54734.0 146.961075 483934.0 161.948151 3039.0 174.079605 12119.0 174.955963 561898.0 207.975754 8775.0 207.998535 4433.0 242.943558 52048.0 249.039108 2378.0 265.134766 282151.0 267.089813 17900.0 274.88382 14544.0 292.891785 4775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117771 PEPMASS=357.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[e]1,4-dioxan-6-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C20H20O6/c1-22-17-12-19(24-3)18(23-2)11-14(17)4-6-15(21)13-5-7-16-20(10-13)26-9-8-25-16/h4-7,10-12H,8-9H2,1-3H3/b6-4+ INCHIAUX=KATBYGFDUQDMDI-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117771 SCANS=15337 51.02367 33427.0 53.002811 16052.0 53.039181 23854.0 55.018349 132534.0 59.703701 14639.0 65.03904 88834.0 66.731087 13552.0 67.018097 83478.0 67.054871 14604.0 68.997437 256546.0 69.029984 23869.0 69.033882 279413.0 76.05677 15957.0 77.03904 55406.0 79.018463 23737.0 79.05452 643241.0 81.033653 15199.0 83.04921 21178.0 85.673378 13691.0 89.038773 101327.0 91.054352 413109.0 92.365089 18731.0 93.03363 19284.0 93.070099 331802.0 95.012863 167683.0 95.049049 90694.0 103.05407 253059.0 105.033562 178173.0 105.069923 214226.0 106.041283 19518.0 107.012733 1319247.0 107.049141 403934.0 109.064796 21403.0 113.023376 138542.0 115.054192 88268.0 117.033417 92863.0 118.041458 67537.0 119.048882 124494.0 121.064659 585470.0 122.0364 15443.0 123.0439 267087.0 124.052177 22779.0 125.023361 34908.0 130.042191 29270.0 131.049057 199563.0 132.057144 55275.0 133.027954 150323.0 133.065063 200273.0 134.036423 31561.0 135.043915 412613.0 135.079742 15753.0 136.053101 21064.0 136.19812 15838.0 137.02356 21874.0 137.060532 20502.0 139.038879 63608.0 139.075653 21954.0 145.027771 33968.0 145.065155 15038.0 145.38707 14690.0 146.035858 58015.0 147.04393 307217.0 148.051437 54045.0 148.587296 22723.0 149.059738 12713036.0 149.534485 17088.0 150.067459 88856.0 151.038818 91870.0 151.07666 18581.0 152.046616 95184.0 153.054474 665364.0 154.062683 21309.0 157.94754 18301.0 159.044632 23318.0 160.051926 83478.0 161.023712 30958.0 161.059708 1380994.0 162.067444 218478.0 162.499207 18468.0 163.038651 17547270.0 163.581406 22432.0 165.090317 35329.0 167.033478 31955.0 167.070831 134937.0 169.085449 64577.0 173.022659 15888.0 173.059402 15392.0 174.031052 26513.0 175.038681 149496.0 175.075424 23144.0 176.046509 84008.0 177.054642 647497.0 178.062332 505978.0 179.068665 19931.0 188.046738 27760.0 189.054504 5411231.0 190.06218 441823.0 191.033737 3888937.0 191.048828 80639.0 191.0681 123280.0 193.085846 229435.0 195.065109 1293238.0 205.049454 233062.0 206.057175 1797307.0 208.995117 31140.0 221.080688 1880076.0 223.074738 70207.0 239.042603 16579.0 239.069656 66689.0 251.070374 26517.0 253.086685 23328.0 255.100464 23515.0 257.080292 33730.0 267.064178 66364.0 269.080292 61475.0 281.079895 67641.0 283.095093 52706.0 285.073975 26242.0 293.078888 33709.0 295.094757 20187.0 296.065887 24080.0 299.090546 62377.0 300.100067 16353.0 309.075897 23578.0 311.089447 74932.0 315.12207 11055031.0 325.108032 21237.0 329.139313 17273.0 357.132477 4162045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117772 PEPMASS=379.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[e]1,4-dioxan-6-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=CC(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C20H20O6/c1-22-17-12-19(24-3)18(23-2)11-14(17)4-6-15(21)13-5-7-16-20(10-13)26-9-8-25-16/h4-7,10-12H,8-9H2,1-3H3/b6-4+ INCHIAUX=KATBYGFDUQDMDI-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117772 SCANS=15338 51.376381 9254.0 54.262039 9077.0 58.885441 11235.0 66.735001 13098.0 69.981827 11558.0 114.607338 10650.0 131.509903 11888.0 135.274155 9956.0 136.051529 51735.0 173.059494 12885.0 198.067352 13241.0 201.051178 18511.0 225.053146 45433.0 226.062393 60275.0 236.08255 15369.0 251.070023 69510.0 253.049118 10636.0 254.056152 120841.0 255.018143 10793.0 264.079102 56288.0 267.063782 16427.0 269.080658 122530.0 279.064087 166392.0 280.07254 26048.0 281.080505 896481.0 282.052673 23434.0 282.087524 44172.0 293.0802 22529.0 295.060089 62808.0 296.067657 200353.0 297.076172 47775.0 309.075012 769203.0 310.083038 903214.0 317.044739 73987.0 318.048157 95415.0 325.106506 6597513.0 332.065552 64431.0 347.088379 844148.0 349.054169 16977.0 349.104004 1459243.0 365.098877 779415.0 379.114655 12758851.0 397.125946 20012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117773 PEPMASS=307.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1 INCHI=InChI=1S/C19H14O4/c20-18(12-5-2-1-3-6-12)22-13-9-10-15-14-7-4-8-16(14)19(21)23-17(15)11-13/h1-3,5-6,9-11H,4,7-8H2 INCHIAUX=GZPDVRJCPPBBSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117773 SCANS=15339 50.01561 6146.0 51.023392 30141.0 53.002739 3717.0 53.039059 256804.0 54.21629 2627.0 55.018242 6374.0 74.986794 2992.0 77.038589 26516.0 81.033661 35060.0 83.456062 3444.0 95.049149 125799.0 103.727432 3268.0 104.239677 2585.0 104.298843 3275.0 105.033417 3633120.0 118.668098 3800.0 145.871658 2719.0 156.045441 2865.0 201.054413 14317.0 229.047318 3244.0 307.095703 1998824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117774 PEPMASS=329.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1 INCHI=InChI=1S/C19H14O4/c20-18(12-5-2-1-3-6-12)22-13-9-10-15-14-7-4-8-16(14)19(21)23-17(15)11-13/h1-3,5-6,9-11H,4,7-8H2 INCHIAUX=GZPDVRJCPPBBSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117774 SCANS=15340 61.988289 2418.0 64.798561 2576.0 96.808243 2328.0 98.984039 30244.0 105.323112 2424.0 127.071274 2119.0 174.992065 2165.0 223.032593 12978.0 240.080231 4182.0 241.039627 2939.0 267.091034 9093.0 274.068024 21418.0 300.070709 40498.0 301.078186 14870.0 311.726166 2554.0 329.075165 257971.0 347.086365 9687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117775 PEPMASS=305.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-oxo-1,2,3-trihydrocyclopenta[1,2-c]chromen-7-yl benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1 INCHI=InChI=1S/C19H14O4/c20-18(12-5-2-1-3-6-12)22-13-9-10-15-14-7-4-8-16(14)19(21)23-17(15)11-13/h1-3,5-6,9-11H,4,7-8H2 INCHIAUX=GZPDVRJCPPBBSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117775 SCANS=15341 57.535851 2170.0 68.995331 2484.0 69.525742 2064.0 74.35685 2215.0 80.733673 2531.0 92.995537 4377.0 93.034126 3106.0 103.243309 2169.0 104.309753 2583.0 118.966148 5270.0 121.02951 292606.0 145.029602 4094.0 146.960953 28191.0 154.992798 3007.0 174.956284 36409.0 182.103531 2712.0 187.435654 2321.0 198.032242 3174.0 199.0401 15636.0 208.488953 10671.0 209.33313 2249.0 231.079483 2712.0 233.096603 3430.0 259.076599 4457.0 261.089752 2546.0 277.08667 32750.0 287.071564 2890.0 294.072418 2277.0 303.067596 10271.0 304.983948 73966.0 305.082001 730489.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117776 PEPMASS=480.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208349 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC7(OCOC7(C(O)C23)C14)C5C6OC INCHI=InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15?,16+,17+,18?,19+,20?,21+,22?,23+,24-,25+,26?/m1/s1 INCHIAUX=XTLROSDJDZHIIK-LGNMFTCQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117776 SCANS=15342 55.018372 8212.0 55.054668 8158.0 55.160912 4123.0 56.049938 77059.0 58.065601 804343.0 59.049641 49839.0 60.081169 5377.0 61.028561 5421.0 65.038963 7759.0 67.054543 70470.0 68.049889 18984.0 69.033813 5273.0 69.070183 5882.0 70.065498 60638.0 71.0495 500992.0 71.156174 4422.0 72.081131 535161.0 74.060516 17892.0 75.044388 1397067.0 77.03019 4108.0 79.054466 132159.0 80.049652 52093.0 81.033669 24514.0 81.070137 46607.0 82.065353 46911.0 83.049339 9630.0 84.04496 4957.0 84.081001 152421.0 85.028587 109170.0 85.064857 66694.0 86.060364 36809.0 86.096581 61366.0 87.044777 4176.0 88.075897 44334.0 89.059929 6484.0 91.054314 288117.0 93.057678 5453.0 93.069939 85426.0 94.041367 5332.0 94.065353 30171.0 95.049179 37187.0 96.044701 7347.0 96.080856 52443.0 97.064636 54106.0 98.060059 103232.0 98.096474 139228.0 99.079964 5903.0 100.075737 69335.0 101.059669 25992.0 102.091217 223097.0 103.054024 39308.0 103.664711 4588.0 105.03363 7971.0 105.069801 155055.0 106.064987 7340.0 106.223473 4109.0 107.049103 119909.0 107.085564 7090.0 108.080711 801893.0 109.064751 113945.0 109.088417 10130.0 110.060219 20185.0 110.09639 74883.0 111.044167 19411.0 111.080482 16848.0 112.075577 73925.0 112.112503 5834.0 113.059669 8142.0 114.091339 140932.0 115.054237 48258.0 115.075706 5291.0 116.062439 5806.0 116.070663 27396.0 117.069794 134907.0 118.065063 7905.0 119.049042 106327.0 119.085419 63588.0 121.064774 108651.0 121.088753 45556.0 121.101593 5206.0 122.059891 6421.0 122.096298 225873.0 123.080193 49314.0 123.104393 9251.0 124.07579 103004.0 124.112022 129275.0 125.059303 32706.0 126.091278 42384.0 128.061539 63360.0 128.106842 71721.0 129.069778 169852.0 130.076187 4655.0 130.086517 27664.0 131.049057 27135.0 131.085373 122741.0 132.081253 7014.0 133.064819 53430.0 133.101746 14850.0 134.096375 70473.0 135.04451 7476.0 135.0802 89905.0 135.104935 20653.0 136.075485 89654.0 136.086197 6767.0 136.112305 30627.0 137.059601 174275.0 137.083542 10784.0 137.095108 6169.0 138.091263 31237.0 139.075653 24335.0 140.106659 68810.0 141.069809 134939.0 142.077515 25176.0 142.087601 19002.0 143.08548 173827.0 144.056625 9333.0 144.080963 6012.0 145.06459 86426.0 145.089462 7960.0 145.100937 65351.0 146.096756 38715.0 146.107727 5724.0 147.080505 92870.0 147.1035 10015.0 148.075851 6319.0 148.088242 7971.0 148.112259 40108.0 149.059753 18683.0 149.096451 31369.0 150.091599 59043.0 151.075439 90843.0 152.06163 6772.0 152.106964 120111.0 153.069702 74172.0 153.090775 5298.0 154.077515 29672.0 154.122589 122118.0 155.085358 167927.0 157.064499 54988.0 157.100754 62171.0 158.073044 18024.0 158.096405 48252.0 159.080383 90963.0 159.104034 16965.0 159.117462 5955.0 160.08905 10419.0 160.112 125823.0 161.059875 11112.0 161.096375 63552.0 161.119781 23088.0 162.091736 33420.0 162.127533 47076.0 163.074905 10754.0 164.107117 24703.0 165.069702 102232.0 165.089218 9296.0 166.076797 67587.0 166.123093 18046.0 167.070023 22545.0 167.085175 212203.0 168.092896 21039.0 169.065063 29122.0 169.085754 8506.0 169.100876 104082.0 170.096176 18724.0 171.080414 151767.0 171.116867 27322.0 172.088821 16930.0 172.111572 72667.0 173.059509 6883.0 173.095749 86664.0 173.120163 27256.0 174.090973 21370.0 174.127625 97965.0 175.075211 24351.0 175.111969 46255.0 175.135803 55495.0 176.107025 28660.0 176.143631 32293.0 177.090988 27549.0 178.077225 71521.0 178.122375 19457.0 179.085449 183826.0 179.103851 7790.0 180.092422 46590.0 181.06694 36134.0 181.085724 23485.0 181.101166 195101.0 182.073242 9304.0 182.094055 5204.0 182.110641 7566.0 183.08017 72235.0 183.098419 7914.0 183.117279 68464.0 184.089401 7645.0 184.11203 37154.0 184.133194 50073.0 185.096207 71587.0 185.117691 7297.0 186.089874 8273.0 186.127502 71644.0 187.07518 8969.0 187.111969 35357.0 187.13501 29574.0 188.106079 39107.0 188.143036 96234.0 189.071823 6018.0 189.091309 22634.0 189.113297 7871.0 189.150696 7934.0 190.07782 22771.0 190.122757 65480.0 190.159866 18727.0 191.085724 93413.0 191.105118 9916.0 191.130066 8284.0 192.092712 70391.0 192.137344 11347.0 193.101151 192667.0 194.073181 21783.0 194.109848 30401.0 195.081329 79736.0 195.116959 140675.0 196.089554 18694.0 196.11261 20556.0 197.061859 4953.0 197.096375 69287.0 197.134079 18664.0 198.127853 60220.0 199.0746 17842.0 199.112976 45528.0 199.132538 8238.0 200.107605 31413.0 200.1436 47342.0 201.090881 19322.0 201.130112 6743.0 201.150131 15181.0 201.189636 5165.0 202.077896 39630.0 202.102051 8036.0 202.122299 74414.0 202.159409 27380.0 203.086014 70809.0 203.106613 20232.0 203.130524 26292.0 204.093307 78785.0 204.137863 142682.0 205.101379 123613.0 205.121765 10190.0 206.108109 42139.0 207.083084 40650.0 207.116714 152076.0 208.088531 22850.0 209.097 72180.0 209.133072 88404.0 210.125397 37386.0 211.076202 8838.0 211.11264 61831.0 211.132568 9559.0 211.151443 5833.0 212.106506 15972.0 212.143814 33707.0 213.090805 16380.0 213.127563 26472.0 214.121994 44428.0 215.085571 24470.0 215.106567 14443.0 215.128922 8114.0 215.418732 5242.0 216.093262 46695.0 216.138397 99011.0 217.100967 48812.0 217.14444 38417.0 218.109253 34131.0 218.153656 28332.0 219.079697 29941.0 219.117142 129027.0 220.087799 25991.0 220.129333 7476.0 220.169708 6676.0 221.097137 64279.0 221.132004 104055.0 222.103836 22122.0 222.128067 21482.0 223.111862 118041.0 223.149338 25221.0 224.142731 34846.0 225.09108 7452.0 225.128754 46706.0 226.123489 38450.0 226.158356 9341.0 227.106918 29574.0 228.095428 5756.0 228.137939 54009.0 229.101593 22357.0 229.146149 7222.0 230.113464 8847.0 230.154053 19323.0 231.117767 50242.0 232.087219 19240.0 232.132767 8402.0 232.169724 19356.0 233.096283 27725.0 233.133041 55729.0 234.104645 15959.0 234.126617 9072.0 234.149109 24488.0 234.182602 5281.0 235.111359 56700.0 235.135117 8253.0 236.119614 9873.0 236.141922 33338.0 237.089966 6909.0 237.127563 102652.0 237.151764 9365.0 238.122299 6529.0 238.159088 30477.0 239.106888 22354.0 239.14238 30117.0 240.137909 33085.0 241.121414 20736.0 241.154709 5575.0 242.117142 11088.0 242.154373 19523.0 243.140152 7331.0 244.133865 6130.0 244.169189 21709.0 245.095093 9322.0 246.149231 10666.0 247.111664 53134.0 247.1353 8174.0 248.141602 7934.0 248.166702 7708.0 249.128372 73327.0 250.122101 10893.0 250.158493 24230.0 251.107422 18601.0 251.142517 57261.0 252.138367 39555.0 252.174362 20945.0 253.121307 26017.0 253.156677 19657.0 254.12674 5610.0 254.153 38235.0 255.137711 20511.0 256.13504 7760.0 256.170074 26427.0 258.149933 58096.0 258.178955 7777.0 259.110016 17473.0 260.164978 44624.0 261.124207 10444.0 261.174652 8287.0 262.120667 7300.0 262.157898 6736.0 263.105591 7032.0 263.141785 20879.0 264.138855 18093.0 264.174225 10954.0 265.120667 51436.0 265.152039 8202.0 266.154144 32917.0 266.186188 12862.0 267.136749 18534.0 268.135681 6810.0 268.169281 28144.0 269.152405 26918.0 270.151093 7702.0 270.182678 11080.0 272.167511 6233.0 272.199341 6775.0 273.151031 5369.0 274.144531 27943.0 276.172607 27255.0 277.122833 21361.0 278.149689 33596.0 279.134979 39487.0 280.13559 8871.0 280.16922 71147.0 281.15155 22293.0 282.150208 15335.0 282.18573 32462.0 284.164459 40683.0 284.197357 14992.0 286.146057 5469.0 286.179535 27336.0 290.150879 9266.0 292.170532 19527.0 294.14798 24018.0 294.18515 87671.0 295.131958 6307.0 296.164276 30944.0 296.200073 9605.0 297.148712 20623.0 298.179718 48469.0 298.216278 27027.0 300.196075 22314.0 302.174774 8329.0 302.210205 7171.0 304.169952 31657.0 306.184357 19113.0 308.163788 29343.0 308.201202 52215.0 310.178955 51174.0 310.214569 6757.0 311.162262 9380.0 312.195099 109397.0 314.174225 34003.0 314.210297 22157.0 316.189941 7252.0 320.197327 6532.0 322.178833 69599.0 324.193115 34231.0 326.173309 19036.0 326.211304 168276.0 327.156708 7497.0 328.190094 18411.0 330.203827 39454.0 330.245178 6557.0 336.196167 60995.0 338.210846 20036.0 340.185974 63484.0 340.227631 54225.0 341.199036 33852.0 342.203827 41223.0 342.245331 5578.0 344.220734 41114.0 352.227631 9207.0 354.205719 306904.0 356.221558 31258.0 358.19928 110802.0 358.238281 141277.0 368.222137 124264.0 370.240509 10002.0 372.206024 6444.0 372.256683 73288.0 373.226074 35703.0 376.251129 6989.0 384.254578 25479.0 386.231812 444169.0 390.22348 40304.0 390.264221 59716.0 398.231354 20405.0 400.247559 231238.0 404.280273 8716.0 418.257629 396870.0 430.259705 38367.0 432.274078 22935.0 448.268188 382050.0 465.269836 7398.0 477.575256 7500.0 480.295013 11975258.0 483.041901 10521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117777 PEPMASS=479.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208349 CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC7(OCOC7(C(O)C23)C14)C5C6OC INCHI=InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15?,16+,17+,18?,19+,20?,21+,22?,23+,24-,25+,26?/m1/s1 INCHIAUX=XTLROSDJDZHIIK-LGNMFTCQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117777 SCANS=15343 67.054283 3662.0 71.049477 38162.0 72.052811 4236.0 72.081017 16791.0 75.044388 15220.0 79.054558 4597.0 80.049591 3505.0 81.070107 6059.0 82.065239 11765.0 82.073624 3210.0 82.396759 3888.0 83.594948 2880.0 85.06498 16753.0 87.816383 2795.0 88.075661 5293.0 91.054192 5374.0 92.376747 3280.0 93.070084 5626.0 105.033363 13988.0 105.069847 4213.0 106.037041 2764.0 108.080612 14032.0 109.064682 5384.0 109.083778 3244.0 110.096458 73668.0 111.080147 3745.0 111.099701 28106.0 122.096329 3469.0 129.092209 3179.0 132.089386 3203.0 135.043808 32036.0 135.080612 3584.0 136.047226 15718.0 147.103882 4399.0 148.111877 14565.0 149.116516 13321.0 150.125275 3424.0 152.106537 5148.0 160.112396 5065.0 161.115906 4381.0 175.130676 2961.0 176.106461 3687.0 177.111526 4556.0 178.121307 4789.0 179.083389 4147.0 179.125854 4855.0 180.089645 3300.0 185.391205 3420.0 187.133392 3822.0 192.137711 3850.0 193.145218 3010.0 202.121719 3240.0 206.15361 19110.0 207.157074 18291.0 208.117157 3122.0 235.110352 4254.0 236.114716 11189.0 238.094559 5790.0 250.176392 5493.0 253.141846 11140.0 258.180389 3569.0 267.15802 4681.0 270.149475 5856.0 270.182404 4498.0 271.152771 15148.0 271.186035 5947.0 272.162994 4604.0 283.15451 4451.0 284.163361 5968.0 285.168396 17204.0 287.183258 5633.0 293.171875 12116.0 295.128632 5170.0 296.134735 31293.0 297.201508 4015.0 299.182587 14145.0 301.19928 3948.0 302.173553 14560.0 303.178101 18613.0 311.149414 5827.0 312.158295 22175.0 313.162079 54618.0 313.198364 6604.0 314.170105 4639.0 315.177277 5102.0 316.18927 4157.0 317.194885 22765.0 321.168304 13038.0 323.184753 5550.0 325.19812 19439.0 327.1763 4622.0 327.215271 6078.0 329.192139 6320.0 329.232391 6270.0 331.21048 5949.0 333.225098 19395.0 342.205811 6046.0 343.168915 3970.0 343.208862 24547.0 344.180237 9020.0 344.224792 8905.0 345.184082 29665.0 345.229156 31147.0 347.202393 5979.0 348.212189 3307.0 352.191956 5862.0 353.192749 33183.0 354.206024 5183.0 355.209564 18571.0 357.22522 37177.0 358.239563 3878.0 359.240875 22384.0 361.217499 14335.0 361.258453 14150.0 367.210541 4981.0 371.200562 5287.0 373.21933 14704.0 375.234894 30185.0 384.216217 15598.0 385.219513 88676.0 387.236328 19866.0 388.246094 5534.0 389.252411 72983.0 399.235199 12307.0 403.23053 18429.0 416.243256 7136.0 417.245972 146044.0 419.260834 16515.0 420.273163 5106.0 421.276581 84721.0 431.262238 23328.0 447.256622 3690.0 448.27121 21802.0 449.271851 485959.0 479.282532 1171212.0 480.296722 15116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117778 PEPMASS=345.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2,9-dimethyl-6-oxohydropurin-8-ylthio)methyl]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1 INCHI=InChI=1S/C16H16N4O3S/c1-9-17-13-12(14(21)18-9)19-16(20(13)2)24-8-10-4-6-11(7-5-10)15(22)23-3/h4-7H,8H2,1-3H3,(H,17,18,21) INCHIAUX=WPRMOGULDVXBPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117778 SCANS=15344 53.039028 6181.0 60.428459 2730.0 65.039146 3881.0 66.046959 24743.0 77.869293 2703.0 78.046806 14316.0 82.39814 3319.0 89.038643 4863.0 90.046677 6581.0 91.054298 74896.0 93.06958 4316.0 104.287468 3146.0 105.033203 4764.0 105.069801 13837.0 106.041107 12762.0 118.041199 179344.0 119.048897 4320.0 121.010551 13465.0 121.06472 2512513.0 122.03569 4439.0 147.220459 2839.0 149.006821 30800.0 149.059616 2842270.0 157.970016 3063.0 163.061737 4780.0 177.076019 12125.0 190.085999 33290.0 190.851425 3103.0 196.041016 146644.0 209.067337 6265.0 210.470093 3535.0 237.075439 3665.0 252.100296 131327.0 280.095123 58309.0 284.091888 69694.0 285.079987 272386.0 313.074219 19331.0 331.085205 733954.0 345.100922 1321740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117779 PEPMASS=367.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2,9-dimethyl-6-oxohydropurin-8-ylthio)methyl]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1 INCHI=InChI=1S/C16H16N4O3S/c1-9-17-13-12(14(21)18-9)19-16(20(13)2)24-8-10-4-6-11(7-5-10)15(22)23-3/h4-7H,8H2,1-3H3,(H,17,18,21) INCHIAUX=WPRMOGULDVXBPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117779 SCANS=15345 56.701481 2667.0 70.513802 2715.0 73.933617 2627.0 73.946861 3091.0 78.70491 2947.0 79.054253 6318.0 82.393448 2667.0 91.168854 3165.0 92.857353 2570.0 103.05423 3449.0 105.061943 4250.0 105.069862 127112.0 106.073174 27738.0 149.059219 4881.0 178.976776 3062.0 184.583603 2800.0 202.602097 2956.0 212.337265 4865.0 218.023026 763720.0 271.017822 4895.0 272.995636 3495.0 289.026978 6160.0 291.006592 3505.0 299.010742 3234.0 308.069305 3870.0 367.082977 3608361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117780 PEPMASS=343.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2,9-dimethyl-6-oxohydropurin-8-ylthio)methyl]benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1 INCHI=InChI=1S/C16H16N4O3S/c1-9-17-13-12(14(21)18-9)19-16(20(13)2)24-8-10-4-6-11(7-5-10)15(22)23-3/h4-7H,8H2,1-3H3,(H,17,18,21) INCHIAUX=WPRMOGULDVXBPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117780 SCANS=15346 57.975121 57326.0 59.57478 2357.0 65.3022 2437.0 65.998108 12870.0 66.746674 2406.0 67.393837 2194.0 74.897362 2335.0 76.740891 2552.0 79.029694 3394.0 92.385063 3709.0 104.294853 4007.0 117.120903 2721.0 120.020309 3431.0 123.973557 3844.0 142.992981 3330.0 148.038681 4054.0 161.046997 48245.0 163.062378 26491.0 166.008331 6074.0 179.003143 4035.0 192.989883 4352.0 193.019012 351024.0 194.02684 1490741.0 197.991867 2720.0 212.994431 2622.0 213.016144 4882.0 213.083145 2812.0 240.417679 2683.0 343.086975 518193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117781 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117781 SCANS=15347 61.602509 2933.0 63.023529 4300.0 65.002892 21815.0 65.039284 62058.0 67.018509 16822.0 68.997978 4016.0 89.039833 4979.0 91.018829 1747088.0 93.034142 4836.0 95.013786 32142.0 102.956688 39110.0 104.026649 15036.0 107.013573 7255.0 108.021713 113089.0 109.029503 277003.0 115.055099 6452.0 117.034683 17540.0 127.055801 4520.0 133.029129 5811.0 135.008957 1312955.0 141.070709 28824.0 143.050278 6605.0 147.044983 16410.0 148.016724 263175.0 152.063187 7396.0 153.01944 435921.0 153.070984 13449.0 156.057877 5136.0 161.022552 3428.0 165.071243 14525.0 167.086639 82884.0 169.065918 105839.0 171.081818 4823.0 180.006683 130244.0 180.058212 16757.0 183.080612 2965.0 193.066071 62153.0 195.08168 202279.0 196.052322 4346.0 197.060883 708034.0 207.797913 14436.0 211.075974 27373.0 221.061462 5785.0 239.071564 4107512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117782 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117782 SCANS=15348 55.30872 3173.0 59.447109 2718.0 63.023781 3647.0 65.002968 11480.0 65.039383 37867.0 67.018677 4229.0 82.424316 3056.0 91.018837 1254282.0 95.013817 22729.0 102.956848 18357.0 104.026718 13699.0 107.013512 3093.0 108.021721 77728.0 109.029419 210428.0 115.055023 5932.0 117.034393 15300.0 119.050148 5130.0 123.007584 3055.0 127.055481 3679.0 135.008713 948260.0 136.246887 2799.0 141.070892 15722.0 143.050247 4534.0 147.045258 5716.0 148.016464 217462.0 151.05574 3245.0 152.063248 11014.0 153.019135 427955.0 153.070862 10024.0 156.056702 4373.0 161.024109 5304.0 165.070648 10899.0 167.086273 63106.0 169.065872 74764.0 171.081482 3998.0 180.006378 89268.0 180.058517 5744.0 193.065674 53680.0 195.081299 157278.0 195.101196 5180.0 197.060593 551155.0 211.076157 24226.0 211.56694 3314.0 221.059906 15473.0 233.300217 2850.0 238.835861 3430.0 239.071365 3094330.0 240.041931 3792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117783 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117783 SCANS=15349 51.02346 3557.0 53.039188 12062.0 55.018139 4173.0 62.894032 2839.0 63.71067 2869.0 65.039009 3593.0 68.997513 49727.0 69.034126 8416.0 73.960953 3247.0 75.29493 2940.0 77.038918 3612.0 79.054573 94357.0 81.03376 150739.0 89.046173 2755.0 91.054291 39613.0 95.049362 4427.0 96.020767 21205.0 99.308022 2871.0 103.054199 756550.0 105.03347 5646.0 107.049072 122206.0 109.028397 16604.0 111.007767 6585.0 111.0439 15444.0 115.05426 5648.0 117.033524 72587.0 127.038757 16605.0 128.061752 11325.0 131.049133 958759.0 135.044128 46015.0 137.0233 2433495.0 143.0849 21579.0 144.080002 4586.0 145.028503 3768.0 152.061996 41486.0 153.069946 35751.0 155.033813 31182.0 155.085541 46537.0 156.056549 6352.0 157.064728 17511.0 163.038742 109629.0 163.054031 4015.0 165.069565 40980.0 166.077118 12596.0 167.085449 109854.0 171.080261 48791.0 177.06987 32285.0 177.730072 3465.0 178.077011 23425.0 179.085571 4583.0 181.064667 26717.0 185.095139 3683.0 195.059875 5182.0 195.080322 159065.0 198.068237 3332.0 199.075867 21239.0 205.076874 4030.0 213.091965 8864.0 223.074982 79389.0 226.062103 117044.0 241.085632 2047735.0 256.1539 2780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117784 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117784 SCANS=15350 53.039101 6659.0 55.018311 2498.0 56.965469 3705.0 59.058189 2657.0 65.039017 2986.0 65.780838 2936.0 66.367081 2944.0 68.997543 41322.0 69.033928 2924.0 73.291344 2755.0 79.05452 58698.0 81.033821 65728.0 84.959976 173563.0 91.054459 32959.0 96.020653 11830.0 102.970131 22020.0 103.05426 458709.0 105.034058 4987.0 107.049133 96639.0 109.02861 13696.0 111.007553 2924.0 111.044159 16654.0 117.0336 57239.0 125.986763 3837.0 127.039337 6397.0 131.049286 973510.0 135.044113 56528.0 137.023483 2096351.0 139.759781 2587.0 143.085693 18316.0 152.062271 15668.0 153.070129 29386.0 155.034241 27505.0 155.085602 55790.0 156.057648 3454.0 157.065216 13862.0 162.97377 29279.0 163.03891 109543.0 163.054367 4091.0 165.070251 24295.0 167.085693 99122.0 171.080353 51910.0 176.163483 2903.0 177.069824 16339.0 178.077377 21834.0 179.085297 13192.0 180.089569 3082.0 180.984497 81487.0 181.064377 24650.0 195.080582 179383.0 198.995132 13240.0 199.075165 22194.0 204.000519 10281.0 213.091599 21312.0 223.075516 95570.0 226.062363 128060.0 241.085922 1760528.0 314.916595 2813.0 457.12674 3168.0 509.169891 2883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117785 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117785 SCANS=15351 57.004871 2315.0 67.018341 2660.0 69.034248 61727.0 78.146317 2196.0 79.018517 10956.0 81.034332 8945.0 84.003304 2171.0 85.029472 22603.0 91.018784 4414.0 93.034378 5062.0 95.013809 45928.0 97.029419 45499.0 101.039757 11560.0 102.956848 25906.0 107.013878 15613.0 108.021721 168470.0 108.030098 5913.0 109.029419 56443.0 111.038292 2367.0 111.117111 2604.0 117.034622 43429.0 118.654823 2608.0 119.049652 4202.0 121.029419 15617.0 122.029228 2640.0 123.008614 37531.0 125.024422 56116.0 131.050552 14306.0 133.029358 14540.0 134.036697 2535.0 134.976379 2525.0 135.008606 31561.0 136.072159 2655.0 136.206406 3352.0 137.024597 29938.0 143.05011 4256.0 147.045105 78461.0 148.016739 3206.0 155.08638 4133.0 156.057678 3409.0 157.06633 12917.0 160.016617 10777.0 161.024506 431656.0 164.15918 2380.0 165.071075 4812.0 167.086365 18537.0 169.066055 17015.0 182.037064 3054.0 183.081207 21697.0 183.914185 3341.0 193.065781 60864.0 195.045609 13049.0 195.082321 31124.0 196.052994 6238.0 197.060974 23382.0 208.054703 2864.0 209.060715 15844.0 210.068756 127192.0 211.076614 325733.0 220.052597 8975.0 221.060944 120207.0 222.066971 3333.0 223.039963 4542.0 224.048569 26021.0 236.048035 3781.0 237.028229 4876.0 237.055893 171080.0 238.063858 37418.0 239.071564 1354272.0 313.039062 2480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117786 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117786 SCANS=15352 51.02364 2417.0 51.096458 2664.0 53.03928 3449.0 55.018391 14337.0 56.965401 6336.0 71.952377 3896.0 77.03923 3250.0 79.054604 15208.0 81.028831 5597.0 81.033836 100674.0 83.012833 3951.0 84.960007 982384.0 91.054619 29484.0 92.747887 3099.0 96.020699 53447.0 102.970299 151510.0 102.978012 5777.0 103.054314 717937.0 104.269173 3368.0 105.033638 14675.0 107.049469 31305.0 109.028473 52637.0 111.007622 29982.0 111.044029 11590.0 118.905533 3783.0 120.980972 30423.0 121.028557 13749.0 121.037933 2684.0 125.986526 15328.0 127.038979 22715.0 131.049301 1454469.0 134.978867 18874.0 135.044403 27877.0 137.023468 1695358.0 143.085388 7241.0 143.996048 5592.0 149.059769 15218.0 152.062271 20912.0 152.989243 18417.0 153.070007 11303.0 155.034164 11851.0 157.101379 3081.0 158.072769 61613.0 162.973679 165925.0 163.039154 74120.0 165.070023 12921.0 165.960648 3818.0 166.077789 4726.0 167.085358 101685.0 171.080399 17826.0 177.070541 13073.0 178.078156 5274.0 180.984253 624944.0 181.064758 5769.0 185.096252 16468.0 186.138657 3166.0 195.080658 152228.0 197.059357 4429.0 198.99498 84539.0 199.076065 27642.0 204.000275 61793.0 205.075729 3900.0 213.091324 53535.0 214.145477 3375.0 223.075348 184866.0 226.061386 15964.0 237.005173 2968.0 241.085953 1299632.0 299.721893 3556.0 385.620697 2709.0 399.779633 2991.0 476.322449 3889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117787 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxychalcone CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+ INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117787 SCANS=15353 64.371292 2294.0 66.499123 2716.0 74.433807 2426.0 82.397713 2452.0 92.375862 3507.0 93.034599 46054.0 120.96254 3340.0 125.464127 1940.0 165.055771 101318.0 211.040253 25712.0 212.048203 12839.0 216.922806 3086.0 223.213699 2680.0 239.072342 14535.0 241.087357 3878.0 285.076416 16428.0 285.208649 8516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117788 PEPMASS=440.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C24H26FN3O4/c1-2-31-20-7-8-22-21(14-20)17(13-24(30)32-22)15-27-9-11-28(12-10-27)16-23(29)26-19-5-3-18(25)4-6-19/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,26,29) INCHIAUX=DYIHRLDJILTPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117788 SCANS=15354 54.034359 6064.0 55.042141 19209.0 56.049969 698840.0 57.057732 24603.0 58.065609 232621.0 63.378948 4758.0 65.038971 3614.0 67.282913 3781.0 68.049957 54264.0 69.045303 42911.0 70.065514 1797980.0 71.073509 4292.0 72.044693 47026.0 72.081123 393965.0 80.049599 25352.0 81.044952 24374.0 82.052818 344626.0 82.065147 58469.0 83.0606 104793.0 84.044907 4024.0 84.068573 47174.0 84.080933 27270.0 85.07634 54948.0 91.05442 20400.0 93.312988 4375.0 95.060387 7565.0 96.068283 104695.0 96.829239 5624.0 97.076103 6211508.0 98.083878 811126.0 99.091682 357710.0 99.097504 4674.0 103.054192 4496.0 104.312027 5170.0 105.069771 16071.0 107.049141 7159.0 109.029091 4749.0 110.083557 5278.0 111.091614 118150.0 112.099457 23890.0 115.053932 4175.0 119.049217 33191.0 124.055519 32661.0 127.484734 4101.0 131.049301 15726.0 133.065048 39701.0 135.044235 14830.0 138.070663 13201.0 145.064331 34290.0 147.04393 234228.0 147.080078 6667.0 148.051636 6668.0 149.059708 15454.0 159.044586 6006.0 159.080399 6623.0 160.074295 5120.0 161.059448 34154.0 163.03894 15568.0 163.074554 4723.0 171.043045 4432.0 172.075684 23478.0 173.059631 5014.0 175.038818 21987.0 175.075287 312351.0 176.047684 22723.0 186.030975 49701.0 186.050369 5807.0 186.091095 6730.0 187.038208 7319.0 187.061432 4844.0 188.070206 27547.0 189.055054 7045.0 189.091568 36691.0 190.086044 5584.0 191.069809 41770.0 195.09166 4777.0 200.069656 6751.0 201.076096 5587.0 202.085892 15414.0 203.070175 54636.0 205.085983 6650.0 212.070663 6902.0 214.084961 4380.0 216.06488 9178.0 216.101776 111666.0 217.08577 34010.0 218.117493 8890.0 228.065369 21750.0 229.071884 39996.0 230.080811 56170.0 230.11734 26671.0 236.118866 5169.0 242.079834 15370.0 242.469116 3790.0 244.096481 119457.0 246.111526 27483.0 255.113617 4979.0 256.097229 53896.0 257.091736 20978.0 258.112183 166473.0 258.141815 7399.0 270.112823 6862.0 273.124603 4918.0 273.155579 6077.0 285.125275 5312.0 286.130493 53762.0 288.145569 7468.0 301.154144 1757888.0 412.203247 7158.0 440.197388 4821746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117789 PEPMASS=484.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C24H26FN3O4/c1-2-31-20-7-8-22-21(14-20)17(13-24(30)32-22)15-27-9-11-28(12-10-27)16-23(29)26-19-5-3-18(25)4-6-19/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,26,29) INCHIAUX=DYIHRLDJILTPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117789 SCANS=15355 50.101471 2864.0 53.913502 2324.0 70.411957 2406.0 76.829178 2383.0 82.029663 15015.0 82.522118 2746.0 92.422607 3102.0 95.255577 2770.0 104.334648 3073.0 110.041222 229776.0 132.021759 11041.0 136.278625 2966.0 146.037521 13538.0 150.036057 6078.0 161.02475 4324.0 161.061554 5362.0 167.062515 55991.0 173.048203 25063.0 174.032028 29057.0 175.040466 5128.0 186.018997 3265.0 188.035461 38484.0 189.043442 17904.0 193.077774 14105.0 195.094055 58634.0 197.048828 11080.0 200.035065 4158.0 201.043793 12712.0 202.051086 5872.0 202.087738 10541.0 203.072037 11666.0 209.004349 10309.0 214.050995 6334.0 215.059341 11807.0 216.067276 13563.0 230.08194 2879.0 236.119308 19033.0 243.078506 15518.0 245.377518 2766.0 256.085754 3647.0 257.09259 30407.0 271.108612 3778.0 272.116821 74323.0 371.506622 2840.0 409.143463 4647.0 438.183868 648113.0 461.926636 2848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117790 PEPMASS=438.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C24H26FN3O4/c1-2-31-20-7-8-22-21(14-20)17(13-24(30)32-22)15-27-9-11-28(12-10-27)16-23(29)26-19-5-3-18(25)4-6-19/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,26,29) INCHIAUX=DYIHRLDJILTPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117790 SCANS=15356 82.029709 71733.0 90.034973 14999.0 94.029907 3431.0 95.013634 5225.0 96.045517 13779.0 108.021851 7315.0 110.041321 1285885.0 120.026253 3528.0 121.029968 4988.0 122.03714 4091.0 125.072563 3889.0 131.050735 5224.0 132.021912 86345.0 133.029739 14399.0 134.037918 3919.0 134.837265 3444.0 135.045807 5847.0 136.020874 18319.0 136.057144 14824.0 138.073029 4632.0 144.046005 14487.0 145.030045 6378.0 146.037399 62489.0 147.045502 16840.0 149.025238 3780.0 149.073166 4433.0 150.035965 60160.0 154.031204 5539.0 157.05307 4213.0 158.038467 3052.0 158.062332 3605.0 159.033081 3630.0 159.046066 5014.0 160.040466 3677.0 161.024658 35356.0 161.048843 23784.0 161.061172 31904.0 162.03302 25125.0 163.040665 7058.0 165.048813 3588.0 167.06282 266745.0 170.062012 4009.0 172.015976 4719.0 172.040939 5640.0 173.023819 6117.0 173.048294 205660.0 174.032578 135581.0 174.05545 24965.0 175.040176 51059.0 179.063416 20474.0 182.061813 3410.0 183.069107 4405.0 185.047394 3544.0 186.019821 26060.0 186.05658 4484.0 187.040436 19455.0 187.063675 12244.0 188.03537 214150.0 188.072464 6278.0 189.042725 89167.0 191.063431 3674.0 193.0784 60928.0 195.094101 236159.0 196.041748 6121.0 197.048737 48440.0 197.667587 3471.0 198.056168 5543.0 200.035278 39148.0 201.043243 85359.0 201.080078 11869.0 202.051544 61771.0 202.087219 43903.0 203.071716 49251.0 207.094666 12970.0 213.04538 7916.0 214.051361 47236.0 214.088364 5629.0 215.05957 53841.0 215.081573 5101.0 216.066772 72228.0 217.075531 17252.0 218.082153 5254.0 220.08963 20112.0 226.051987 3630.0 226.075378 3890.0 228.067596 18455.0 230.082901 12390.0 234.106049 13483.0 234.78685 3798.0 236.120667 85647.0 239.084747 5455.0 241.060669 4148.0 242.070648 6569.0 243.077133 63019.0 244.085983 5127.0 253.099777 5249.0 254.107239 13786.0 255.077744 4983.0 256.086487 20204.0 257.093597 120789.0 258.102356 5791.0 270.101471 20153.0 271.108368 37647.0 272.117065 284473.0 298.097931 12895.0 299.141449 5088.0 327.136719 17451.0 409.144928 94680.0 409.202362 5348.0 410.151215 53203.0 410.201599 3817.0 438.18399 2869271.0 448.57016 3697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117791 PEPMASS=478.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)acetam ide CollisionEnergy:205060 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C24H26FN3O4/c1-2-31-20-7-8-22-21(14-20)17(13-24(30)32-22)15-27-9-11-28(12-10-27)16-23(29)26-19-5-3-18(25)4-6-19/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,26,29) INCHIAUX=DYIHRLDJILTPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117791 SCANS=15357 78.146217 2716.0 105.137367 3009.0 112.535133 2876.0 136.243729 3067.0 165.168381 2806.0 174.157394 2473.0 202.235916 3054.0 206.321747 2553.0 304.081085 11210.0 477.038574 3040.0 478.150085 1815419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117792 PEPMASS=462.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-(4-fluorophenyl)acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1 INCHI=InChI=1S/C24H26FN3O4/c1-2-31-20-7-8-22-21(14-20)17(13-24(30)32-22)15-27-9-11-28(12-10-27)16-23(29)26-19-5-3-18(25)4-6-19/h3-8,13-14H,2,9-12,15-16H2,1H3,(H,26,29) INCHIAUX=DYIHRLDJILTPIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117792 SCANS=15358 75.408836 2279.0 92.404167 4069.0 121.617828 2502.0 156.035843 2863.0 171.422012 2912.0 258.101349 4505.0 292.866302 2831.0 420.411438 3078.0 462.179443 1524022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117793 PEPMASS=427.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)-N-benzylcarboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCc1ccccc1)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H22N2O4/c29-23(22-16-20-8-4-5-9-24(20)32-26(22)31)14-15-27-21-12-10-19(11-13-21)25(30)28-17-18-6-2-1-3-7-18/h1-13,16,27H,14-15,17H2,(H,28,30) INCHIAUX=LVKMUWHJXWDZBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117793 SCANS=15359 52.753922 2960.0 60.549412 2634.0 62.318008 2551.0 65.039101 34111.0 79.054512 6914.0 85.397209 2745.0 91.054329 1037046.0 96.044594 3104.0 104.049553 5678.0 106.065018 141818.0 106.073174 5039.0 111.406517 2744.0 118.065353 3814.0 120.044258 19305.0 131.06012 16319.0 132.044312 236458.0 133.052856 2997.0 134.060074 5316.0 137.046967 46253.0 149.070755 6757.0 158.002182 2981.0 161.07074 15973.0 171.043839 47819.0 189.054367 63205.0 191.033478 60856.0 201.054352 51699.0 209.393021 3262.0 227.116837 3959.0 237.100204 20707.0 239.117447 1616486.0 302.081421 29362.0 320.091888 34650.0 409.154694 26997.0 427.163849 15033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117794 PEPMASS=449.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)-N-benzylcarboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCc1ccccc1)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H22N2O4/c29-23(22-16-20-8-4-5-9-24(20)32-26(22)31)14-15-27-21-12-10-19(11-13-21)25(30)28-17-18-6-2-1-3-7-18/h1-13,16,27H,14-15,17H2,(H,28,30) INCHIAUX=LVKMUWHJXWDZBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117794 SCANS=15360 57.070358 3696.0 60.649799 2386.0 69.083542 2329.0 73.961052 3222.0 83.04937 15762.0 107.038528 2346.0 113.402901 2668.0 127.890419 2404.0 131.426758 2555.0 211.036087 3953.0 220.646927 2974.0 261.099762 10175.0 337.023407 3805.0 393.085144 32890.0 449.146515 439964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117795 PEPMASS=471.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)-N-benzylcarboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCc1ccccc1)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H22N2O4/c29-23(22-16-20-8-4-5-9-24(20)32-26(22)31)14-15-27-21-12-10-19(11-13-21)25(30)28-17-18-6-2-1-3-7-18/h1-13,16,27H,14-15,17H2,(H,28,30) INCHIAUX=LVKMUWHJXWDZBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117795 SCANS=15361 66.765877 2870.0 92.050583 100767.0 93.034828 2920.0 104.320297 3649.0 119.524834 2236.0 134.04895 20935.0 138.832733 2348.0 147.045441 5194.0 172.17157 2829.0 175.077133 9453.0 202.157562 2510.0 204.671661 2585.0 218.364624 3033.0 225.103592 162030.0 267.061066 2477.0 366.980042 4139.0 427.167236 3175.0 435.447266 2556.0 446.545746 2666.0 463.401031 2501.0 497.588928 2794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117796 PEPMASS=425.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)-N-benzylcarboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCc1ccccc1)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H22N2O4/c29-23(22-16-20-8-4-5-9-24(20)32-26(22)31)14-15-27-21-12-10-19(11-13-21)25(30)28-17-18-6-2-1-3-7-18/h1-13,16,27H,14-15,17H2,(H,28,30) INCHIAUX=LVKMUWHJXWDZBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117796 SCANS=15362 60.552589 2520.0 64.367317 2724.0 68.995468 4114.0 73.570641 2225.0 92.05056 400055.0 93.034843 3307.0 100.560242 2422.0 117.034599 16943.0 118.68457 2957.0 119.050484 44871.0 119.500107 2539.0 134.048767 91106.0 145.030045 18145.0 167.669907 2768.0 171.044846 2709.0 173.060944 3270.0 187.040253 40273.0 199.039963 4487.0 225.103683 574439.0 237.103836 13088.0 240.56192 2249.0 319.109619 2934.0 358.59082 2613.0 404.977844 4125.0 420.626526 2521.0 424.983521 5643.0 425.152008 14260.0 455.147858 2736.0 467.391266 2783.0 615.269287 2846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117797 PEPMASS=490.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)c1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-8-10-16(11-9-14)30-22-20(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)17-6-5-7-19(32-3)21(17)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=XJHBPGOJTJZVHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117797 SCANS=15363 53.03886 3352.0 55.01833 7195.0 60.53981 3429.0 66.742851 3356.0 69.033859 29711.0 79.054489 26382.0 91.054176 8226.0 93.057213 7242.0 94.041496 6870.0 95.048866 6230.0 96.04451 12947.0 103.042061 4549.0 103.054176 80814.0 104.049408 202469.0 105.070053 82250.0 107.049026 5585.0 108.044693 3895.0 109.044823 4068.0 109.064522 15508.0 115.054779 4433.0 117.069809 5566.0 120.020432 14972.0 120.044037 5159.0 120.056686 5575.0 121.064957 14799.0 122.036079 44384.0 130.041931 3990.0 130.065155 81919.0 131.038605 5037.0 131.049088 40083.0 132.044388 112312.0 133.064987 5941.0 134.03627 6454.0 135.080521 88309.0 136.039261 17425.0 137.059723 1148214.0 144.044907 4055.0 144.056274 6896.0 144.080536 21386.0 145.064713 19106.0 146.059906 23633.0 147.031021 14181.0 147.044037 29888.0 147.067764 6504.0 148.039215 23400.0 148.052216 15111.0 148.075745 31112.0 149.047134 287993.0 150.055328 12514.0 151.038879 7649.0 157.051956 67118.0 157.981277 2968.0 158.060089 136744.0 159.067749 20198.0 160.052109 11604.0 160.075089 26100.0 161.059814 50113.0 161.083801 16344.0 162.054306 28107.0 162.067566 190421.0 162.091003 11270.0 163.0616 4587.0 163.075882 24707.0 164.070526 825322.0 165.054413 13560.0 172.07579 49769.0 174.054779 38202.0 175.061157 30181.0 175.07692 12091.0 176.069473 5708.0 188.069611 43251.0 189.078918 47147.0 190.086136 133695.0 200.070068 32889.0 201.078033 15158.0 202.086014 15798.0 203.070633 6365.0 204.101974 11777.0 205.096375 4142.0 207.956253 16546.0 215.093979 3704.0 216.06572 23399.0 217.073044 90752.0 218.080292 26007.0 232.096664 3363650.0 259.064697 7726.0 273.122833 13084.0 303.227295 3662.0 324.278473 3489.0 327.091339 5719.0 490.153931 247596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117798 PEPMASS=512.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)c1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-8-10-16(11-9-14)30-22-20(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)17-6-5-7-19(32-3)21(17)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=XJHBPGOJTJZVHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117798 SCANS=15364 55.018341 7412.0 69.03389 7545.0 70.041687 2974.0 72.375343 3242.0 79.054237 5727.0 91.054268 4005.0 92.374329 3322.0 103.054153 21927.0 104.049477 60412.0 105.069618 29237.0 109.044739 6029.0 109.064247 3431.0 116.996361 3404.0 120.020683 3416.0 120.044212 4556.0 120.056633 3698.0 122.035629 4924.0 130.064957 28030.0 131.049194 14911.0 132.044479 32445.0 135.08049 33054.0 136.212921 4368.0 137.059723 347597.0 145.064713 4797.0 146.059921 5981.0 147.045181 3856.0 148.039612 12120.0 148.052139 4989.0 148.075424 5956.0 149.047043 71425.0 150.055145 3737.0 157.052338 26777.0 158.060211 58343.0 159.06778 5924.0 160.051605 5007.0 160.075729 4882.0 161.05957 20097.0 161.083191 6344.0 162.054367 10712.0 162.067505 87982.0 163.075058 11032.0 164.070572 304188.0 172.075867 16695.0 174.055313 18942.0 175.062653 12218.0 188.070816 13859.0 189.078339 15401.0 190.086121 70703.0 199.092407 3931.0 200.070175 13005.0 201.078217 6208.0 202.086288 4329.0 203.069702 3466.0 204.065948 13531.0 204.100494 4747.0 210.051682 4775.0 216.065979 5444.0 217.073334 82811.0 232.096725 458278.0 238.046906 33722.0 240.062698 35216.0 243.066574 3739.0 266.965912 3260.0 279.031097 78973.0 280.039185 47122.0 281.04599 84766.0 281.079559 4191.0 454.093689 105200.0 482.093658 4232.0 497.112976 46678.0 512.136108 2053325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117799 PEPMASS=488.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)c1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-8-10-16(11-9-14)30-22-20(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)17-6-5-7-19(32-3)21(17)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=XJHBPGOJTJZVHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117799 SCANS=15365 54.573971 2438.0 57.975151 132463.0 57.97834 5815.0 62.287312 2444.0 62.3913 2627.0 65.014107 6261.0 65.998108 2431.0 66.800163 2375.0 92.025108 3957.0 107.012016 3075.0 129.908722 2816.0 155.061462 95621.0 156.056808 31965.0 169.587112 2887.0 180.823624 2809.0 187.033524 12519.0 197.059586 82657.0 198.067123 20020.0 208.440048 11425.0 223.060471 3329.0 223.639832 2579.0 225.078491 43685.0 228.023483 47300.0 255.03479 337312.0 256.042572 588095.0 257.050049 60105.0 271.065308 32683.0 341.238373 2693.0 488.140198 65502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117800 PEPMASS=488.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(4-chlorophenyl)-3,3-dimethyl-10-[(phenylamino)thioxomethyl]-2,3,4-trihydro -5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(S)=Nc1ccccc1)C2c1ccc(Cl)cc1 INCHI=InChI=1S/C28H26ClN3OS/c1-28(2)16-22-25(24(33)17-28)26(18-12-14-19(29)15-13-18)32(23-11-7-6-10-21(23)31-22)27(34)30-20-8-4-3-5-9-20/h3-15,26,31H,16-17H2,1-2H3,(H,30,34) INCHIAUX=DAUPIKPDQLHIGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117800 SCANS=15366 51.023499 9263.0 53.039089 56340.0 55.018211 5028.0 55.054741 126633.0 59.049759 3996.0 65.039093 4992.0 69.070236 4582.0 70.079567 4232.0 77.038918 16581.0 78.046654 17086.0 79.054237 4016.0 81.033852 9090.0 81.070198 16046.0 83.049393 1330581.0 85.064972 5205.0 92.049538 25292.0 92.377129 5066.0 93.057297 6632.0 94.065239 391348.0 95.049294 30262.0 105.044533 6955.0 107.060478 5825.0 109.010674 129588.0 109.018944 6134.0 109.064697 6647.0 119.060143 24862.0 124.021111 5001.0 125.015228 141343.0 128.061707 6014.0 130.064774 33165.0 131.059967 21480.0 132.067856 25832.0 133.075912 372010.0 133.992508 3612.0 136.021515 715092.0 137.015396 5665.0 138.994919 18672.0 139.031067 8469.0 139.79425 4418.0 141.057556 9458.0 143.085495 7255.0 144.093765 9640.0 145.075516 9380.0 149.015945 7282.0 150.024368 4732.0 150.036774 5500.0 151.031815 80184.0 152.062347 7979.0 153.069702 23804.0 155.059402 5868.0 156.067993 7137.0 157.075928 472696.0 158.08371 16631.0 159.055252 7337.0 159.091614 50970.0 163.030975 17466.0 165.010025 26787.0 165.069672 15569.0 166.077866 7660.0 167.085663 42581.0 168.093323 71857.0 170.058548 5518.0 170.083588 5867.0 172.021057 5923.0 173.070984 5695.0 173.107162 140122.0 175.032089 52741.0 175.086517 7712.0 179.025284 6954.0 179.061737 28070.0 182.109116 8514.0 183.091141 8208.0 185.070786 688730.0 189.010529 19148.0 192.093292 6293.0 197.106613 18319.0 199.032303 397510.0 199.08606 16084.0 199.122711 26386.0 201.046326 6369.0 203.06282 31955.0 208.099304 7641.0 210.104263 35024.0 211.085449 37391.0 213.102097 18868.0 213.139709 7218.0 215.06459 5189.0 215.117203 69216.0 217.042175 30193.0 217.087662 50168.0 219.090256 7251.0 221.072403 53584.0 223.122528 84693.0 224.106247 32713.0 225.101181 15289.0 226.122406 358728.0 227.0271 380900.0 228.12619 7806.0 231.065384 4800.0 232.098175 17406.0 233.106705 22420.0 234.115326 9949.0 235.086304 23401.0 237.04715 4884.0 237.101715 7375.0 241.133194 4777895.0 243.09259 6436.0 252.056427 34549.0 253.040405 36308.0 254.073502 55453.0 255.05983 107137.0 257.10495 5895.0 258.097839 8941.0 261.102264 6920.0 265.078735 35035.0 266.073029 36575.0 267.061584 9083.0 268.066467 14356.0 269.084534 47573.0 270.070343 4568.0 271.098816 18566.0 273.0242 17907.0 275.062836 16294.0 278.061127 30337.0 279.068115 32977.0 280.052124 6707.0 283.089478 1353860.0 292.086792 8231.0 294.103943 24100.0 295.062408 5048.0 295.098602 15327.0 297.023041 6898.0 297.078735 55313.0 305.083801 22485.0 308.119354 24061.0 309.113647 15861.0 311.040314 9193.0 311.130707 8246.0 313.05545 26623.0 314.128815 7974.0 318.104187 7765.0 319.097931 30423.0 320.112732 7748.0 322.098755 24015.0 325.145538 4990.0 326.127197 7432.0 335.130493 34497.0 336.114441 76288.0 337.122894 92830.0 339.036011 5229.0 342.159546 54473.0 347.041443 9872.0 347.090576 4641.0 351.125458 14778.0 353.140961 3457302.0 359.121765 5328.0 395.097412 1637142.0 454.166107 26848.0 488.154541 340841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117801 PEPMASS=486.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(4-chlorophenyl)-3,3-dimethyl-10-[(phenylamino)thioxomethyl]-2,3,4-trihydro -5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(S)=Nc1ccccc1)C2c1ccc(Cl)cc1 INCHI=InChI=1S/C28H26ClN3OS/c1-28(2)16-22-25(24(33)17-28)26(18-12-14-19(29)15-13-18)32(23-11-7-6-10-21(23)31-22)27(34)30-20-8-4-3-5-9-20/h3-15,26,31H,16-17H2,1-2H3,(H,30,34) INCHIAUX=DAUPIKPDQLHIGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117801 SCANS=15367 79.889137 2882.0 80.103142 3598.0 82.417427 3810.0 92.04422 5713.0 92.050377 129214.0 92.397522 4383.0 104.306824 3344.0 108.021057 11275.0 111.000519 3943.0 117.045647 38400.0 131.050064 5694.0 131.061218 133987.0 131.339737 2737.0 135.000183 4388.0 138.592285 2848.0 145.040802 22381.0 148.009781 18181.0 148.452286 2822.0 149.017715 47745.0 157.077209 3720.0 162.043839 3935.0 163.05072 4688.0 206.072098 222792.0 207.079666 42863.0 207.54657 21352.0 208.087692 655948.0 211.086807 4906.0 217.995804 3079.0 221.108292 37147.0 235.074356 102749.0 236.082489 12223.0 239.119095 13182.0 241.052689 4164.0 245.073883 5831.0 248.082138 55251.0 253.044464 22067.0 264.114502 13426.0 277.054077 19228.0 282.10434 4537.0 297.093781 13843.0 297.342957 3402.0 298.134186 6520.0 303.259369 4720.0 309.105347 3892.0 312.114136 530428.0 313.098114 57200.0 317.084778 23922.0 324.115021 13969.0 330.056244 122121.0 331.102997 4806.0 333.116119 66445.0 344.071411 84137.0 345.079712 307548.0 351.126801 506283.0 359.09491 15189.0 360.104645 6430.0 393.082581 39857.0 433.146545 28059.0 436.122742 19835.0 449.24942 3715.0 452.15387 1508359.0 486.141632 82507.0 490.19455 3567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117802 PEPMASS=510.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(4-chlorophenyl)-3,3-dimethyl-10-[(phenylamino)thioxomethyl]-2,3,4-trihydro -5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(S)=Nc1ccccc1)C2c1ccc(Cl)cc1 INCHI=InChI=1S/C28H26ClN3OS/c1-28(2)16-22-25(24(33)17-28)26(18-12-14-19(29)15-13-18)32(23-11-7-6-10-21(23)31-22)27(34)30-20-8-4-3-5-9-20/h3-15,26,31H,16-17H2,1-2H3,(H,30,34) INCHIAUX=DAUPIKPDQLHIGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117802 SCANS=15368 55.038368 3096.0 55.13905 2703.0 62.180401 3158.0 96.46817 2744.0 104.285713 4098.0 107.874893 2802.0 108.332611 3515.0 155.981689 3660.0 180.452499 3218.0 201.561661 2685.0 210.102356 6644.0 226.12233 4684.0 257.0224 3335.0 314.128235 24168.0 319.098846 4490.0 330.203613 2985.0 341.886505 2991.0 347.093933 11888.0 375.122803 368074.0 416.15213 14530.0 417.079376 98147.0 454.165771 26935.0 458.107483 6626.0 476.149323 469528.0 510.137207 1423271.0 517.176636 5681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117803 PEPMASS=973.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(4-chlorophenyl)-3,3-dimethyl-10-[(phenylamino)thioxomethyl]-2,3,4-trihydro -5H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(S)=Nc1ccccc1)C2c1ccc(Cl)cc1 INCHI=InChI=1S/C28H26ClN3OS/c1-28(2)16-22-25(24(33)17-28)26(18-12-14-19(29)15-13-18)32(23-11-7-6-10-21(23)31-22)27(34)30-20-8-4-3-5-9-20/h3-15,26,31H,16-17H2,1-2H3,(H,30,34) INCHIAUX=DAUPIKPDQLHIGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117803 SCANS=15369 73.358994 4178.0 78.198433 4199.0 82.415207 5745.0 92.050323 91933.0 92.868683 4204.0 102.151863 4412.0 104.306702 5462.0 108.021652 10640.0 117.045692 22246.0 131.061554 95027.0 145.040726 17627.0 148.010162 22225.0 149.017853 48266.0 206.050278 7174.0 206.072281 165641.0 207.079727 44611.0 208.08812 546899.0 221.108459 21360.0 235.074814 72903.0 236.083435 5029.0 239.120148 6916.0 248.082245 48803.0 253.045639 19897.0 277.05426 26517.0 279.346161 4630.0 297.095184 7310.0 298.134705 5930.0 312.114502 473703.0 313.097137 32376.0 317.085419 18358.0 330.056671 77141.0 333.115692 53488.0 344.073029 85623.0 345.080261 300072.0 351.127136 462023.0 359.095612 10975.0 393.08316 37692.0 433.14389 31790.0 436.123016 19001.0 452.153931 1091804.0 486.141602 617220.0 496.850586 5709.0 824.031006 4993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117804 PEPMASS=490.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-{2-[(2-chlorophenyl)methoxy]phenyl}-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-oct ahydroacridine-1,8-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl INCHI=InChI=1S/C30H32ClNO3/c1-29(2)13-21-27(23(33)15-29)26(28-22(32-21)14-30(3,4)16-24(28)34)19-10-6-8-12-25(19)35-17-18-9-5-7-11-20(18)31/h5-12,26,32H,13-17H2,1-4H3 INCHIAUX=ZOTWMSRUNUERKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117804 SCANS=15370 50.136551 3697.0 53.942471 3471.0 57.617432 3442.0 58.960812 3687.0 60.999371 3400.0 62.93544 3277.0 68.278809 3289.0 89.038612 9159.0 92.372803 4442.0 98.999443 4194.0 125.015251 397608.0 132.044281 5539.0 144.080673 5748.0 156.786346 4683.0 160.039124 34087.0 188.106857 791654.0 189.96936 3738.0 214.12178 5239.0 216.101868 2302318.0 228.138855 15686.0 242.11795 24997.0 254.152985 24654.0 256.131744 16382.0 271.007721 15109.0 272.164185 12419342.0 273.328308 19385.0 273.359161 4671.0 279.124847 26134.0 339.449493 4696.0 346.098846 4520.0 348.191833 5226.0 364.188965 4888.0 490.206207 35926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117805 PEPMASS=512.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-{2-[(2-chlorophenyl)methoxy]phenyl}-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-oct ahydroacridine-1,8-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl INCHI=InChI=1S/C30H32ClNO3/c1-29(2)13-21-27(23(33)15-29)26(28-22(32-21)14-30(3,4)16-24(28)34)19-10-6-8-12-25(19)35-17-18-9-5-7-11-20(18)31/h5-12,26,32H,13-17H2,1-4H3 INCHIAUX=ZOTWMSRUNUERKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117805 SCANS=15371 60.800259 2720.0 77.931351 2700.0 112.096008 2955.0 119.609413 3466.0 134.26149 2951.0 157.970551 3244.0 187.274765 3947.0 207.73114 18017.0 235.061951 5569.0 263.131378 4630.0 270.088501 3455.0 272.164673 21857.0 274.117981 4052.0 275.127563 39359.0 288.098572 20671.0 291.124939 280430.0 292.132935 4172.0 294.14682 7364.0 298.08374 18719.0 303.124725 5465.0 312.156372 4394.0 314.15506 13335.0 321.112885 5924.0 330.148743 4070.0 336.135132 59299.0 346.179718 81167.0 347.186432 29092.0 351.155304 3831.0 354.14566 34872.0 364.192139 18674.0 368.160339 16199.0 369.16922 129363.0 370.177856 24737.0 372.157166 11842.0 386.171356 25982.0 387.17984 205522.0 401.158417 6979.0 410.196381 4815.0 412.112274 3458.0 512.196167 2525862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117806 PEPMASS=488.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-{2-[(2-chlorophenyl)methoxy]phenyl}-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-oct ahydroacridine-1,8-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl INCHI=InChI=1S/C30H32ClNO3/c1-29(2)13-21-27(23(33)15-29)26(28-22(32-21)14-30(3,4)16-24(28)34)19-10-6-8-12-25(19)35-17-18-9-5-7-11-20(18)31/h5-12,26,32H,13-17H2,1-4H3 INCHIAUX=ZOTWMSRUNUERKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117806 SCANS=15372 54.703739 2430.0 66.745552 2647.0 75.870743 2588.0 77.373497 2764.0 90.996269 2773.0 92.380997 3518.0 95.462936 2629.0 99.479591 2181.0 104.29158 2845.0 128.992462 9435.0 136.212601 2553.0 176.107986 5492.0 188.108215 4095.0 207.590729 3154.0 210.930511 4311.0 228.139633 5698.0 229.0065 2929.0 242.15596 3621.0 252.139465 19165.0 254.118881 16755.0 270.121277 3361.0 270.149902 81727.0 357.999878 22572.0 488.200226 642655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117807 PEPMASS=534.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-{2-[(2-chlorophenyl)methoxy]phenyl}-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10-oct ahydroacridine-1,8-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCc1ccccc1Cl INCHI=InChI=1S/C30H32ClNO3/c1-29(2)13-21-27(23(33)15-29)26(28-22(32-21)14-30(3,4)16-24(28)34)19-10-6-8-12-25(19)35-17-18-9-5-7-11-20(18)31/h5-12,26,32H,13-17H2,1-4H3 INCHIAUX=ZOTWMSRUNUERKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117807 SCANS=15373 55.453869 2538.0 62.414059 2348.0 73.953911 3501.0 84.530701 3204.0 84.831841 2354.0 93.870552 2526.0 103.615173 2461.0 112.92939 2498.0 127.551826 2642.0 138.145264 2635.0 170.720947 2499.0 179.065979 3024.0 488.199371 36019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117808 PEPMASS=439.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Schizandrin A CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2 INCHI=InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3 INCHIAUX=JEJFTTRHGBKKEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117808 SCANS=15374 66.752533 2455.0 73.966743 2714.0 81.042328 2801.0 85.292381 2739.0 92.391167 3452.0 102.71611 2405.0 118.011253 2330.0 176.742142 2338.0 183.678665 2493.0 282.738525 2792.0 393.164856 4604.0 424.184631 5949.0 439.208069 1293696.0 457.219727 46768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117809 PEPMASS=417.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Schizandrin A CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2 INCHI=InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3 INCHIAUX=JEJFTTRHGBKKEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117809 SCANS=15375 51.590488 3111.0 53.26231 3076.0 53.405071 2831.0 55.05463 19745.0 57.801128 3109.0 75.044067 6621.0 83.085823 5198.0 87.080276 6166.0 87.199402 3098.0 111.918488 2780.0 121.064552 2929.0 167.069763 6891.0 181.064041 3440.0 181.086884 3836.0 183.07988 5025.0 189.090302 5894.0 195.081161 3506.0 197.058945 12343.0 198.066544 5137.0 199.075638 7124.0 205.120148 3506.0 209.307846 13392.0 211.074951 18536.0 212.082367 21617.0 213.051941 3074.0 213.090576 29181.0 214.061203 3724.0 215.070084 16279.0 219.101089 5641.0 221.116745 3609.0 223.076874 3823.0 224.083069 6025.0 225.052307 3440.0 225.08989 7405.0 226.062332 12173.0 226.09845 4903.0 227.070007 56868.0 227.107224 5345.0 228.077515 19772.0 229.085663 11921.0 231.100586 4586.0 235.133072 5140.0 239.070023 22239.0 239.106552 6380.0 240.077667 27875.0 241.055313 5331.0 241.085266 92614.0 242.093307 259600.0 243.065216 36284.0 243.100769 16841.0 245.081604 4441.0 245.116592 4092.0 248.082275 3288.0 252.077789 7406.0 253.086258 13015.0 253.120071 5389.0 254.092453 16072.0 255.066666 36703.0 255.100189 42380.0 256.072388 19239.0 256.109314 17200.0 257.080414 66001.0 258.088043 107955.0 259.060516 4588.0 259.095947 13902.0 263.107269 12177.0 264.115845 4959.0 267.065186 12451.0 267.102386 5291.0 268.040924 3684.0 268.072052 20449.0 268.108948 11265.0 269.080688 33141.0 269.11676 15243.0 270.087769 111764.0 270.121399 6659.0 271.059723 37565.0 271.0961 64530.0 271.129242 4233.0 272.070465 6054.0 272.103882 30481.0 273.077118 8426.0 273.110718 81929.0 279.100342 4454.0 280.107758 3953.0 280.14389 5200.0 281.117004 18157.0 282.088287 27572.0 282.121979 6297.0 283.096008 37231.0 283.130493 8958.0 284.069061 4865.0 284.101837 21822.0 285.075836 48573.0 285.110901 394876.0 286.082977 73511.0 286.118866 15670.0 287.090515 27524.0 287.123566 8000.0 288.098389 12688.0 289.106171 31179.0 291.104126 4178.0 292.109406 4568.0 293.116119 4439.0 295.097443 5619.0 295.132507 14665.0 296.139313 12891.0 297.111847 16621.0 297.147369 4218.0 298.085175 5194.0 298.118469 24691.0 299.090851 35892.0 299.127197 9704.0 300.098053 51684.0 300.135498 12718.0 301.106262 540946.0 302.076935 4328.0 302.113098 11191.0 303.122162 5577.0 307.132751 5233.0 308.139618 6354.0 309.110931 14717.0 309.147644 5431.0 311.09137 5079.0 311.163605 4833.0 312.134186 17254.0 313.105255 14929.0 313.143463 11727.0 314.113495 13737.0 315.085022 11510.0 315.121948 65008.0 316.129669 369211.0 317.101196 65459.0 317.139587 5335.0 323.128082 12160.0 324.13327 15559.0 325.104095 6392.0 325.142853 7059.0 327.120544 6000.0 327.158966 11583.0 328.131958 5323.0 329.138275 7319.0 331.117432 13131.0 332.124664 15549.0 335.146973 4708.0 339.15921 12995.0 340.165894 13129.0 341.137604 17588.0 343.188507 4261.0 345.132843 26030.0 347.147919 256642.0 354.183624 3726.0 355.150513 26404.0 356.16156 15347.0 370.174469 6454.0 371.184113 15022.0 386.207397 51530.0 387.17807 4954.0 402.203033 158290.0 417.095856 55012.0 417.226013 1160171.0 432.876862 3253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117810 PEPMASS=256.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-N-Acetyl-2-naphthylalanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc2ccccc2c1)C(=O)O INCHI=InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1 INCHIAUX=HGTIILKZSFKZMS-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117810 SCANS=15376 52.001949 2087.0 54.528801 2019.0 58.029411 412365.0 61.129639 2333.0 67.584763 2192.0 72.008827 40194.0 73.951973 3602.0 82.395073 3376.0 94.72718 2380.0 104.282059 3244.0 136.205048 3563.0 141.070877 779930.0 143.049988 34008.0 145.029648 3072.0 153.070786 170626.0 157.066849 2703.0 168.081573 31021.0 169.065842 77052.0 171.080826 18570.0 185.060745 24630.0 197.060593 430846.0 207.858154 14599.0 210.092636 35187.0 212.107132 5191.0 214.087204 271769.0 256.097839 701353.0 275.217438 2531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117811 PEPMASS=258.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(R)-N-Acetyl-2-naphthylalanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc2ccccc2c1)C(=O)O INCHI=InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1 INCHIAUX=HGTIILKZSFKZMS-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117811 SCANS=15377 56.00732 2774.0 57.397861 2737.0 59.40382 2976.0 61.011028 6473.0 74.023903 25031.0 79.021294 12763.0 84.960114 5797.0 101.94989 43692.0 119.960297 7093.0 128.061813 35715.0 129.069824 356502.0 137.970993 6683.0 141.070038 19932.0 143.08548 408008.0 152.061615 31662.0 153.069824 2571201.0 155.073013 5546.0 155.085312 36620.0 157.064743 609176.0 168.082474 3888.0 170.096359 4498662.0 171.080353 15277.0 174.984543 31138.0 180.080505 128443.0 181.064682 324444.0 194.096451 46260.0 197.974213 38671.0 198.091156 296607.0 199.075241 207701.0 212.106812 795413.0 215.985367 7179.0 216.101761 1163624.0 216.97937 3686.0 222.091019 46983.0 234.951385 210075.0 234.987961 37692.0 240.101624 95957.0 252.96228 14164.0 257.967346 31960.0 258.112701 62916.0 258.278748 23503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117812 PEPMASS=280.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(R)-N-Acetyl-2-naphthylalanine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc2ccccc2c1)C(=O)O INCHI=InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1 INCHIAUX=HGTIILKZSFKZMS-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117812 SCANS=15378 54.481621 2129.0 56.965099 2960.0 59.270321 3031.0 62.435089 2236.0 65.462303 2466.0 67.865623 2467.0 82.395317 3191.0 83.373772 2221.0 84.960243 2465.0 85.679916 2319.0 92.375526 3040.0 114.699539 2270.0 115.400223 2476.0 136.203125 3178.0 146.643036 2490.0 153.070053 4834.0 170.096283 12834.0 171.099243 3266.0 192.078049 23657.0 238.08284 22613.0 262.083435 3717.0 280.094238 2392901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117813 PEPMASS=513.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-N-Acetyl-2-naphthylalanine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc2ccccc2c1)C(=O)O INCHI=InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)9-11-6-7-12-4-2-3-5-13(12)8-11/h2-8,14H,9H2,1H3,(H,16,17)(H,18,19)/t14-/m1/s1 INCHIAUX=HGTIILKZSFKZMS-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117813 SCANS=15379 57.850559 2606.0 58.029339 157350.0 71.593643 2684.0 72.008636 11564.0 73.952103 3398.0 79.735191 2462.0 82.397568 4097.0 87.539619 2757.0 96.963982 3182.0 100.984169 2702.0 112.185608 4310.0 141.07103 264138.0 143.050079 13336.0 145.408066 2826.0 153.058365 4301.0 153.071075 69808.0 168.082275 13230.0 169.066437 36153.0 171.081757 6132.0 185.061142 6042.0 197.061066 125197.0 210.091888 3483.0 214.08783 64364.0 255.720459 2535.0 256.098083 547846.0 259.436096 2666.0 473.98877 2773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117814 PEPMASS=415.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C26H26N2O3/c1-18-21(14-15-27-26(29)22-10-6-7-11-25(22)30-2)23-16-20(12-13-24(23)28-18)31-17-19-8-4-3-5-9-19/h3-13,16,28H,14-15,17H2,1-2H3,(H,27,29) INCHIAUX=NQRDCKYGFHPVJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117814 SCANS=15380 50.015591 6376.0 51.02346 19656.0 53.03899 49451.0 53.296341 3132.0 63.023289 5763.0 63.334869 3200.0 65.038879 37146.0 69.992188 3822.0 74.916512 3196.0 74.926422 3589.0 77.038612 26063.0 79.05439 151429.0 80.948067 6633.0 81.033569 23105.0 82.411636 4971.0 90.976562 4493.0 91.054237 1576129.0 92.025627 63216.0 92.393539 4111.0 95.04908 71193.0 103.054092 54153.0 104.062271 7238.0 105.033241 27735.0 105.044289 23613.0 105.069656 6443.0 106.064232 3739.0 107.049026 61759.0 115.054008 50539.0 117.069641 313509.0 118.0644 4946.0 119.085281 121257.0 120.020653 6558.0 120.080223 4397.0 122.059624 7276.0 129.06868 4503.0 130.064651 43071.0 132.020386 3692.0 132.080154 16468.0 132.548874 3951.0 133.06366 4483.0 134.059769 60809.0 135.043793 4550079.0 135.452835 4732.0 136.046906 14349.0 138.031082 17178.0 141.014008 37987.0 141.069244 8642.0 144.05661 23393.0 144.08046 134434.0 144.092194 7327.0 145.064667 28005.0 145.088333 405968.0 146.059464 49349.0 146.095795 7773.0 147.067551 7201.0 148.075348 23737.0 152.070312 97757.0 156.079163 11475.0 158.059525 13859.0 158.096039 19584.0 159.067825 29476.0 160.075378 292796.0 161.083389 4657.0 162.091568 14159.0 163.062424 6917.0 169.064346 29229.0 171.067413 15404.0 172.075256 229206.0 173.083191 2028022.0 174.090973 164035.0 178.085831 249055.0 178.103806 4433.0 186.090866 182102.0 207.104309 16943.0 208.111343 6089.0 217.097153 29928.0 220.074326 7870.0 221.119293 7803.0 225.090866 36553.0 231.103287 5209.0 234.089691 42515.0 235.098358 5813.0 236.142624 51777.0 238.121628 8194.0 240.062317 5832.0 248.105667 46725.0 249.114212 85771.0 257.088898 3968.0 264.137604 3577631.0 323.138092 19239.0 397.09494 13645.0 397.18927 14633.0 398.173004 33988.0 415.200317 383654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117815 PEPMASS=437.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C26H26N2O3/c1-18-21(14-15-27-26(29)22-10-6-7-11-25(22)30-2)23-16-20(12-13-24(23)28-18)31-17-19-8-4-3-5-9-19/h3-13,16,28H,14-15,17H2,1-2H3,(H,27,29) INCHIAUX=NQRDCKYGFHPVJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117815 SCANS=15381 56.56768 2833.0 63.289341 2851.0 64.134117 3192.0 68.562233 3907.0 78.227371 3118.0 82.410599 3293.0 121.143379 3519.0 156.041153 11460.0 170.057602 5433.0 174.052338 3866.0 182.057343 922489.0 186.052155 134391.0 195.064896 5889.0 196.073563 14900.0 208.854401 14656.0 211.083618 24284.0 213.099716 7476.0 251.618317 3376.0 317.126068 5066.0 345.11972 51036.0 346.127899 2797720.0 437.18277 5146478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117816 PEPMASS=459.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C26H26N2O3/c1-18-21(14-15-27-26(29)22-10-6-7-11-25(22)30-2)23-16-20(12-13-24(23)28-18)31-17-19-8-4-3-5-9-19/h3-13,16,28H,14-15,17H2,1-2H3,(H,27,29) INCHIAUX=NQRDCKYGFHPVJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117816 SCANS=15382 53.552818 3000.0 58.5662 2516.0 59.71656 2266.0 60.555309 2542.0 68.995499 6096.0 71.979301 2763.0 92.995972 2620.0 99.989052 2496.0 101.306374 2886.0 112.985748 2640.0 118.691872 3142.0 124.406479 2890.0 130.992294 2950.0 136.62146 2420.0 144.045242 2623.0 154.991959 3957.0 158.061096 86987.0 171.070206 2559.0 173.048187 10642.0 242.986252 4225.0 304.984283 10615.0 322.132202 139817.0 354.980011 41213.0 374.986755 14467.0 413.1875 72944.0 458.980591 5946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117817 PEPMASS=413.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C26H26N2O3/c1-18-21(14-15-27-26(29)22-10-6-7-11-25(22)30-2)23-16-20(12-13-24(23)28-18)31-17-19-8-4-3-5-9-19/h3-13,16,28H,14-15,17H2,1-2H3,(H,27,29) INCHIAUX=NQRDCKYGFHPVJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117817 SCANS=15383 68.995628 3167.0 72.283951 2851.0 73.973427 2995.0 84.990433 47376.0 102.164597 2662.0 117.034363 3834.0 118.029739 4518.0 136.040436 6126.0 142.992462 6469.0 144.045456 126327.0 145.053345 30224.0 150.056137 5328.0 156.026703 4277.0 157.052673 4087.0 157.257431 2979.0 158.061218 1438988.0 159.068985 45468.0 161.047806 12816.0 162.055817 5148.0 168.990189 4636.0 170.061768 3066.0 171.069061 35653.0 172.076431 3679.0 173.048309 69352.0 174.056107 7062.0 182.444275 2971.0 183.126907 2986.0 187.08815 3573.0 188.035538 31235.0 190.051956 6872.0 191.05864 7083.0 192.989517 41128.0 229.035294 6099.0 231.176102 3132.0 242.986389 24056.0 253.333878 3465.0 254.987061 10975.0 299.065369 11219.0 310.938477 3034.0 320.181854 3106.0 322.132355 2129455.0 323.978516 3532.0 342.980255 5107.0 372.974396 4532.0 392.976898 66211.0 398.071777 4450.0 412.983765 28490.0 413.092865 20276.0 413.186859 164462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117818 PEPMASS=631.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc([N+](=O)[O-])cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=DOFHBPYYAMNAKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117818 SCANS=15384 102.208313 2898.0 105.021988 3682.0 107.03759 24241.0 112.985718 72748.0 137.035583 1228022.0 154.973892 21157.0 194.755295 3344.0 209.490479 4435.0 209.509079 4242.0 222.959763 11419.0 290.948914 42865.0 358.937012 14630.0 405.310638 4943.0 426.922485 20404.0 465.332214 4381.0 555.327209 3688.0 571.355713 68099.0 601.331055 6836.0 610.966248 4160.0 631.37616 1082265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117819 PEPMASS=633.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc([N+](=O)[O-])cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=DOFHBPYYAMNAKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117819 SCANS=15385 91.054253 24644.0 93.070007 46138.0 95.085693 92753.0 97.101051 5270.0 104.268387 4625.0 105.069847 44459.0 107.049332 3009.0 107.085487 89452.0 109.101212 40744.0 117.070389 3800.0 118.306686 2960.0 119.085457 94475.0 120.894073 2980.0 121.064774 6082.0 121.10112 74126.0 123.079849 5819.0 123.116798 42572.0 131.085449 6855.0 133.101105 63517.0 135.080475 22527.0 135.116837 54386.0 136.187683 3439.0 137.0952 3335.0 137.132355 20769.0 139.110809 3307.0 140.005264 2858.0 143.085541 7229.0 145.101196 26638.0 147.07991 3932.0 147.116455 35045.0 149.095993 63722.0 149.132721 14847.0 155.085297 3945.0 157.100861 15819.0 159.116516 27024.0 161.096375 11197.0 161.131561 26293.0 163.112335 5847.0 171.117203 17010.0 173.132919 28159.0 175.111481 6855.0 175.147675 44338.0 177.164276 4140.0 183.116653 5041.0 185.131882 3669.0 187.147156 13599.0 189.163498 79240.0 197.132248 7359.0 199.147568 22266.0 201.163712 5140.0 208.955231 3901.0 211.147171 5366.0 213.163834 5116.0 215.142609 7643.0 217.158127 16271.0 225.164001 3714.0 227.178772 6301.0 253.195389 13562.0 261.124878 6107.0 271.204132 5780.0 290.595215 3195.0 307.99057 3242.0 355.201996 5898.0 389.32309 4551.0 407.329559 28279.0 555.359558 13299.0 573.368103 408334.0 633.14624 16047.0 633.388855 449839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117820 PEPMASS=1265.77 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc([N+](=O)[O-])cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=DOFHBPYYAMNAKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117820 SCANS=15386 91.054298 435800.0 93.069962 653855.0 95.049316 84637.0 95.085617 1250674.0 97.064789 68434.0 97.100906 83104.0 103.053551 41792.0 104.061867 12818.0 104.267471 9764.0 105.069839 829367.0 107.048424 40978.0 107.085472 1172692.0 109.06469 99403.0 109.101128 579759.0 111.079659 47898.0 111.116447 11480.0 115.053307 20250.0 116.061333 12567.0 117.069702 81424.0 118.632584 9284.0 119.08548 1394127.0 121.064934 118649.0 121.101067 1004807.0 122.046989 20854.0 123.080254 124992.0 123.116692 511387.0 125.095642 22192.0 128.06189 21917.0 129.06955 45024.0 131.08548 262863.0 132.800125 9800.0 133.064194 18400.0 133.101089 989834.0 134.108978 12191.0 135.068817 12669.0 135.080322 314839.0 135.116669 658352.0 137.095657 56958.0 137.132446 178932.0 139.049301 49360.0 139.111328 59455.0 141.069717 11372.0 142.077377 39868.0 143.085449 135522.0 144.093094 12436.0 145.101059 400244.0 146.108139 15396.0 147.080185 78145.0 147.116623 613180.0 149.095993 719421.0 149.132309 197864.0 151.111191 46330.0 155.084991 45945.0 156.092682 43726.0 157.100967 265946.0 158.108078 22581.0 159.079956 35509.0 159.102402 13832.0 159.116623 328300.0 160.124008 34005.0 161.095871 213634.0 161.132294 265285.0 163.049744 17936.0 163.11142 102031.0 163.147293 55805.0 165.029587 74265.0 165.126709 9566.0 168.092087 9232.0 169.101044 90165.0 170.10881 13129.0 171.116776 206214.0 173.095566 61947.0 173.132324 456512.0 175.111847 136317.0 175.147995 580584.0 177.126617 22779.0 177.163849 88360.0 181.100189 13043.0 182.107834 14985.0 183.116547 80376.0 184.125381 20332.0 185.132309 108281.0 187.111176 44228.0 187.148056 199275.0 189.126587 84407.0 189.163589 1095863.0 191.142548 18388.0 191.178711 63206.0 195.116501 16044.0 197.131882 133147.0 199.147934 277674.0 201.12674 36177.0 201.16362 98494.0 203.142319 39196.0 203.178284 19633.0 207.075485 16497.0 209.131821 38019.0 210.140213 11971.0 211.147369 109110.0 213.127502 12170.0 213.163574 113907.0 215.143127 173695.0 215.179001 42910.0 217.158875 245720.0 223.147186 38429.0 224.156265 11031.0 225.163528 49971.0 227.178741 88244.0 229.157486 34024.0 229.19577 15835.0 231.174164 11997.0 237.163422 14218.0 239.179504 41561.0 241.194366 44341.0 243.174103 14018.0 243.209976 17331.0 245.188919 35154.0 247.106812 12790.0 251.178009 14535.0 253.193832 107287.0 255.211136 17971.0 257.189606 52668.0 260.841125 10455.0 261.123291 81631.0 265.194397 16951.0 267.209869 60804.0 271.203949 90000.0 285.220581 20244.0 291.210327 14111.0 293.223297 13339.0 295.243317 10078.0 307.245605 11375.0 313.249573 8825.0 319.243256 13235.0 324.063995 9518.0 355.202606 58096.0 389.318329 66427.0 407.330566 157446.0 437.244202 41287.0 555.358521 99311.0 573.368286 4617908.0 633.38916 8669817.0 674.42749 13813.0 723.237732 11073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117821 PEPMASS=1263.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc([N+](=O)[O-])cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-26-27-22-35(5,18-17-34(27,4)19-20-37(26,38)7)32(43)39-24-9-11-25(12-10-24)40(44)45/h9-12,21,27,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=DOFHBPYYAMNAKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117821 SCANS=15387 92.377129 9091.0 92.383507 8733.0 103.611687 6951.0 105.022163 10506.0 107.037804 280513.0 108.143143 6802.0 112.98584 9143.0 136.214569 9593.0 137.035782 6480687.0 157.976151 8444.0 212.634491 8877.0 305.190735 8414.0 369.525085 8577.0 405.315369 17450.0 451.321503 8777.0 465.267365 9287.0 465.338562 46027.0 541.304993 28284.0 571.35498 284348.0 601.331299 53578.0 631.376282 5693714.0 663.773254 9769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117822 PEPMASS=339.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl thiophene-2-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C18H10O5S/c19-13-10-16(15-3-1-7-21-15)23-14-6-5-11(9-12(13)14)22-18(20)17-4-2-8-24-17/h1-10H INCHIAUX=ZRAFDJUFNWCVER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117822 SCANS=15388 52.81535 3736.0 53.002789 3994.0 57.987659 6760.0 68.231453 3945.0 73.948181 4872.0 82.995049 14480.0 84.960098 3360.0 93.033493 6862.0 98.989777 90039.0 110.68866 3923.0 110.989777 9431835.0 118.643333 4960.0 129.000504 4673.0 137.023193 21586.0 153.018005 16277.0 155.048874 20262.0 171.043152 3901.0 173.060059 4920.0 200.046356 43649.0 211.038971 6264.0 227.034256 4837.0 228.041199 19091.0 229.049042 1477814.0 255.028381 40535.0 339.031311 4957394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117823 PEPMASS=361.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl thiophene-2-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccs1 INCHI=InChI=1S/C18H10O5S/c19-13-10-16(15-3-1-7-21-15)23-14-6-5-11(9-12(13)14)22-18(20)17-4-2-8-24-17/h1-10H INCHIAUX=ZRAFDJUFNWCVER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117823 SCANS=15389 78.16568 2697.0 88.12413 2654.0 92.372253 2030.0 94.524521 2433.0 119.620827 2277.0 303.223389 3070.0 312.519348 2830.0 361.013367 472580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117824 PEPMASS=460.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C24H21N5O3S/c1-14-8-10-16(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-18-15(2)32-23(27-18)17-6-4-5-7-19(17)31-3/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=ZHNUYZFQNDRIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117824 SCANS=15390 52.995041 2966.0 53.038979 12459.0 64.736526 3329.0 65.039047 4349.0 66.25959 3465.0 69.033974 39155.0 79.054398 51102.0 91.054123 34788.0 92.049377 4532.0 92.368309 3641.0 96.044151 5934.0 103.054237 13608.0 104.275063 4771.0 105.069801 122328.0 106.064903 88641.0 107.049026 1175746.0 109.775208 3314.0 117.057114 19863.0 117.070038 3893.0 118.042152 3466.0 118.065208 4751.0 119.036377 7177.0 119.049156 6219.0 120.044487 7808.0 121.028389 4709.0 129.069855 15263.0 131.048965 91345.0 131.072037 4936.0 132.044266 17106.0 132.0569 78811.0 132.080963 25728.0 133.052246 24255.0 133.064697 52071.0 134.059891 2163419.0 135.043915 5867.0 145.06485 36478.0 147.080307 16932.0 157.065125 3816.0 158.059937 16924.0 159.067993 28848.0 160.07547 271914.0 172.075317 24174.0 173.058884 4960.0 174.090607 5337.0 175.086929 5598.0 187.062241 17468.0 202.085983 4283275.0 209.886261 5236.0 243.112427 12863.0 259.064423 17831.0 270.376923 3490.0 402.782593 3629.0 460.142517 459670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117825 PEPMASS=482.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C24H21N5O3S/c1-14-8-10-16(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-18-15(2)32-23(27-18)17-6-4-5-7-19(17)31-3/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=ZHNUYZFQNDRIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117825 SCANS=15391 53.03915 5186.0 56.657619 2949.0 63.75132 3028.0 69.033661 16582.0 73.941437 4507.0 79.054314 30502.0 86.040916 3709.0 89.570183 3079.0 91.054283 21701.0 102.827904 2994.0 103.054024 5158.0 104.270737 3303.0 105.069809 78277.0 105.639313 3585.0 106.064888 39275.0 107.049042 615732.0 115.054207 5585.0 117.057297 5315.0 118.064796 7014.0 118.629272 3419.0 119.049423 3758.0 121.064392 6462.0 129.069977 7314.0 130.6026 3057.0 131.048859 69445.0 132.044312 13334.0 132.056839 50629.0 132.080673 19777.0 133.052216 6669.0 133.064499 39560.0 134.059891 1321838.0 145.064316 27689.0 147.080017 6136.0 158.060135 6237.0 159.067764 20134.0 160.07547 198660.0 172.075668 14811.0 185.378647 3632.0 193.680984 3632.0 202.085999 1339310.0 208.103165 14597.0 210.052444 56672.0 258.157318 3641.0 279.030457 139295.0 280.038574 48889.0 281.045959 56755.0 467.100342 21719.0 482.124908 3308557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117826 PEPMASS=458.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(C)o1 INCHI=InChI=1S/C24H21N5O3S/c1-14-8-10-16(11-9-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-18-15(2)32-23(27-18)17-6-4-5-7-19(17)31-3/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=ZHNUYZFQNDRIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117826 SCANS=15392 57.97517 249399.0 65.013901 17418.0 65.998016 5505.0 73.959053 3027.0 92.024879 3377.0 92.385651 2735.0 108.70536 2794.0 136.217789 3696.0 155.061523 162632.0 156.056808 68777.0 187.033066 15840.0 197.059479 161029.0 198.06723 34889.0 223.062561 18022.0 225.078491 87497.0 228.023605 84295.0 255.034698 628930.0 256.042511 1247930.0 257.050323 111377.0 271.065887 21037.0 427.365387 3081.0 458.129395 99915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117827 PEPMASS=210.578 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-6-propylpyrimidin-2-ylthio)-N-(2-phenyl(4-hydroimidazo[1,2-a]pyri din-3-yl))acetamide CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(-c3ccccc3)nc3ccccn23)n1 INCHI=InChI=1S/C22H21N5O2S/c1-2-8-16-13-18(28)26-22(23-16)30-14-19(29)25-21-20(15-9-4-3-5-10-15)24-17-11-6-7-12-27(17)21/h3-7,9-13H,2,8,14H2,1H3,(H,25,29)(H,23,26,28) INCHIAUX=IXMAERWORNOHRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117827 SCANS=15393 53.002689 4243.0 53.78421 3644.0 54.034389 17494.0 55.018379 17859.0 55.04211 13754.0 56.049961 30110.0 59.990719 8812.0 62.254761 3444.0 65.038986 148252.0 65.042778 6149.0 67.018089 34977.0 67.041962 16766.0 67.054581 532546.0 68.013443 35489.0 68.025993 26661.0 68.049789 29699.0 68.057907 9437.0 69.008667 86543.0 69.045036 26718.0 69.070198 35877.0 70.029037 30471.0 70.06546 257544.0 70.995407 3990.0 71.049362 5549.0 74.006058 7488.0 77.610909 3474.0 78.034592 19954.0 79.041801 44696.0 80.049721 15784.0 81.044983 21803.0 82.028931 729252.0 82.065292 62629.0 83.03196 13389.0 83.036812 41261.0 84.04467 17519.0 84.080833 8146.0 86.006126 3915.0 87.013992 4302.0 89.017311 4984.0 92.049454 66799.0 94.028893 8913.0 94.052673 32364.0 94.064987 37563.0 95.036636 399646.0 95.049011 178994.0 95.059921 71113.0 96.044571 184274.0 96.050911 4181.0 96.06321 4418.0 101.016769 146195.0 104.049973 13755.0 104.277153 5223.0 104.546837 26844.0 105.044571 53223.0 106.052757 4250.0 106.065117 71378.0 109.039879 4076.0 109.076157 29269.0 109.083069 3664.0 110.005783 4507.0 110.047272 12799.0 110.060204 54999.0 111.031342 27536.0 111.554626 27656.0 112.075577 460793.0 113.016502 51873.0 113.078644 16214.0 114.024551 196283.0 115.03215 8043.0 116.049362 96022.0 117.011681 53265.0 118.053108 4437.0 118.06498 26099.0 119.060333 5699.0 120.044373 39835.0 121.038773 4719.0 123.055252 40148.0 123.091133 5541.0 124.075577 1030414.0 124.992783 104125.0 125.078957 34673.0 125.552078 23546.0 126.00074 6925.0 127.032219 26045.0 128.040131 26239.0 128.07016 6834.0 129.011673 16466.0 131.060272 243091.0 132.064285 4933.0 137.070847 201243.0 138.000885 41018.0 138.055099 4908.0 139.086441 173280.0 140.039856 4469.0 141.010574 15568.0 141.048004 6847.0 142.01944 2133694.0 143.022964 56101.0 145.075272 4020.0 151.086197 8058.0 152.094193 39563.0 154.031769 76844.0 155.027084 412887.0 155.065872 10993.0 155.081451 38670.0 156.034988 365801.0 157.038101 7450.0 166.551346 5753.0 169.042953 129949.0 170.050598 345580.0 171.058411 124932.0 179.081146 82930.0 181.075668 109635.0 182.083069 43108.0 183.05896 658932.0 183.091309 1093130.0 184.065659 77449.0 184.094254 78075.0 185.073746 111354.0 193.075592 16842.0 194.08345 61157.0 195.091187 49808.0 196.058136 15330.0 196.57988 5476.0 201.573166 15979.0 205.074997 5893.0 207.091599 437547.0 208.101349 546785.0 209.094406 2433517.0 210.102112 2448258.0 210.577774 5297255.0 211.053116 376101.0 211.078964 812160.0 211.104568 193831.0 212.055878 20798.0 220.086334 33283.0 222.102188 365787.0 223.084427 4815.0 223.10733 32381.0 231.090927 5805.0 232.085785 7039.0 233.09462 15799.0 234.101318 8629.0 235.097519 20369.0 236.081329 607243.0 237.085068 50856.0 240.058777 16496.0 250.097031 470937.0 251.100937 64008.0 252.056259 5229.0 254.074234 24720.0 264.059113 4553.0 282.068512 88620.0 283.07196 9136.0 284.084534 495823.0 285.086884 41518.0 309.079346 272535.0 310.082336 27337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117828 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-6-propylpyrimidin-2-ylthio)-N-(2-phenyl(4-hydroimidazo[1,2-a]pyri din-3-yl))acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(-c3ccccc3)nc3ccccn23)n1 INCHI=InChI=1S/C22H21N5O2S/c1-2-8-16-13-18(28)26-22(23-16)30-14-19(29)25-21-20(15-9-4-3-5-10-15)24-17-11-6-7-12-27(17)21/h3-7,9-13H,2,8,14H2,1H3,(H,25,29)(H,23,26,28) INCHIAUX=IXMAERWORNOHRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117828 SCANS=15394 54.034359 15376.0 55.04216 11388.0 63.394531 5758.0 66.737587 6592.0 67.054581 6331.0 68.025887 9851.0 77.120422 6635.0 78.029121 14785.0 78.033798 180630.0 79.042397 36836.0 80.049744 40304.0 82.028923 512171.0 91.054314 56338.0 92.049202 8969.0 93.057663 10934.0 94.05265 33470.0 95.036568 262483.0 95.060417 59541.0 96.044388 1697541.0 103.053993 8136.0 104.049278 57720.0 104.277489 8645.0 106.065033 246054.0 107.059853 12481.0 110.059914 60228.0 111.031059 13447.0 112.075691 11244.0 116.049187 95837.0 117.057007 32979.0 118.064919 892638.0 119.060501 56969.0 121.039383 27304.0 123.054733 76218.0 124.075523 913349.0 128.049408 183668.0 130.06514 51047.0 131.060089 152594.0 132.044464 222389.0 132.054733 16474.0 139.086716 24255.0 144.055389 34226.0 144.068039 26638.0 146.05983 263606.0 152.094727 10687.0 154.03212 35974.0 156.044006 43811.0 158.046783 23717.0 162.03714 10667.0 166.065018 37106.0 167.072662 45104.0 168.080658 126799.0 169.074997 14606.0 178.067719 7515.0 180.080765 105114.0 181.07576 2616191.0 182.083893 146953.0 183.058807 322333.0 183.091385 2835046.0 185.074493 82831.0 192.066833 45659.0 193.075638 243097.0 194.083557 1364678.0 195.091431 2049114.0 205.075684 383535.0 206.085083 143239.0 207.078598 205080.0 207.094299 80805.0 208.086243 981272.0 209.071487 410544.0 209.094269 7025467.0 210.102219 5515651.0 211.053802 114634.0 211.085327 61125.0 218.071655 109113.0 220.065109 20568.0 220.086349 453018.0 221.070786 9392.0 221.094238 126211.0 222.102158 5576923.0 223.086136 739768.0 227.0616 54571.0 232.085953 79422.0 233.07045 83962.0 233.092285 9660.0 234.079285 11941.0 235.072464 67483.0 235.096542 7449.0 235.14325 12098.0 236.081345 21713402.0 248.081268 12180.0 249.088074 40538.0 250.096878 1572705.0 254.07402 751908.0 254.104767 14544.0 282.068848 574985.0 284.084076 51438.0 309.084015 9205.0 346.164215 29160.0 402.138977 8013.0 420.147705 11322107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117829 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-6-propylpyrimidin-2-ylthio)-N-(2-phenyl(4-hydroimidazo[1,2-a]pyri din-3-yl))acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(-c3ccccc3)nc3ccccn23)n1 INCHI=InChI=1S/C22H21N5O2S/c1-2-8-16-13-18(28)26-22(23-16)30-14-19(29)25-21-20(15-9-4-3-5-10-15)24-17-11-6-7-12-27(17)21/h3-7,9-13H,2,8,14H2,1H3,(H,25,29)(H,23,26,28) INCHIAUX=IXMAERWORNOHRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117829 SCANS=15395 56.073429 2710.0 57.975159 330753.0 65.013908 3002.0 72.974541 19316.0 103.919037 3334.0 104.303726 3762.0 107.060944 3480.0 109.076843 26244.0 114.985428 32420.0 119.074623 3207.0 121.397499 3236.0 135.056061 168803.0 136.240463 3870.0 137.071701 135152.0 149.070465 4238.0 153.066162 13740.0 156.043381 3528.0 162.066757 4586.0 168.035706 5084.0 169.043655 134623.0 175.533508 3050.0 181.043823 49893.0 182.069031 6765.0 183.059372 126252.0 183.076035 4174.0 193.076904 3568.0 208.087967 36188.0 209.03862 85331.0 217.187408 2960.0 232.073807 5353.0 233.082947 2225922.0 301.144806 16945.0 317.14032 30199.0 344.151398 2276149.0 374.145935 3875.0 418.134186 4275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117830 PEPMASS=837.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-6-propylpyrimidin-2-ylthio)-N-(2-phenyl(4-hydroimidazo[1,2-a]pyri din-3-yl))acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1cc(O)nc(SCC(O)=Nc2c(-c3ccccc3)nc3ccccn23)n1 INCHI=InChI=1S/C22H21N5O2S/c1-2-8-16-13-18(28)26-22(23-16)30-14-19(29)25-21-20(15-9-4-3-5-10-15)24-17-11-6-7-12-27(17)21/h3-7,9-13H,2,8,14H2,1H3,(H,25,29)(H,23,26,28) INCHIAUX=IXMAERWORNOHRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117830 SCANS=15396 64.713829 3279.0 65.621841 3375.0 71.308342 3450.0 71.435478 3189.0 99.964859 3333.0 109.07682 8492.0 114.985603 5557.0 135.055923 38450.0 136.232483 4647.0 137.071838 20236.0 161.031815 4137.0 169.044342 32263.0 175.923172 4531.0 181.043564 8006.0 183.059799 28742.0 207.543365 3734.0 208.087311 5739.0 208.115051 9007.0 208.137695 7448.0 209.038452 27293.0 233.083313 644027.0 301.145996 5011.0 307.106293 4130.0 317.143951 4837.0 344.151581 916494.0 418.134247 87394.0 592.73584 4400.0 802.835388 4165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117831 PEPMASS=285.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-6-5-12(18)8-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=JQPWYZMMVLNRCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117831 SCANS=15397 54.256321 2303.0 73.960709 3129.0 89.039337 4640.0 91.018768 17368.0 92.389771 2677.0 95.050034 2414.0 102.525284 2282.0 106.16835 2507.0 118.665512 2499.0 120.9617 3334.0 123.04483 19813.0 133.029251 97620.0 135.008591 18569.0 141.879715 2404.0 148.956116 2995.0 149.016037 9568.0 150.995316 94823.0 153.019592 2579.0 153.654114 2361.0 195.044281 10037.0 197.061081 4791.0 199.031265 35276.0 204.057709 9852.0 205.065613 13925.0 207.044861 26510.0 211.039536 11303.0 216.988449 4513.0 221.059692 3019.0 234.031906 2761.0 239.033798 2847.0 241.042297 195691.0 242.01326 34504.0 243.021454 319800.0 248.048233 2850.0 249.055191 29847.0 257.037262 18130.0 285.032013 1642887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117832 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-6-5-12(18)8-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=JQPWYZMMVLNRCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117832 SCANS=15398 55.018219 5953.0 68.997452 115033.0 72.900398 2953.0 82.401077 3468.0 84.959679 4761.0 88.486702 2585.0 88.826309 2797.0 91.054367 58393.0 92.377083 3453.0 94.041344 110004.0 102.046257 23819.0 103.053886 4670.0 105.03331 5646.0 107.049171 44291.0 115.054337 18113.0 118.659821 3140.0 119.04908 210594.0 123.044006 34195.0 125.015129 97801.0 130.041428 23480.0 131.048706 45419.0 137.01503 300961.0 138.994354 24947.0 147.043961 107607.0 149.014908 108891.0 152.062332 16829.0 153.069809 13455.0 154.077698 4707.0 156.093689 5989.0 163.031174 11372.0 165.010071 21825.0 165.069626 57039.0 166.078156 6898.0 167.085205 104092.0 168.093719 10319.0 175.031158 11635.0 177.069504 44648.0 178.077469 83062.0 179.085526 43577.0 180.092285 23974.0 181.064453 126446.0 189.046448 24998.0 189.066803 4280.0 190.078659 4132.0 191.062241 14727.0 191.085052 6073.0 194.072876 12508.0 195.080231 193332.0 196.088028 278376.0 205.065155 15175.0 206.071945 30981.0 207.080368 108641.0 208.087799 157820.0 208.110306 4601.0 213.045746 35120.0 216.03299 5652.0 217.04158 4004.0 223.074921 286651.0 224.08284 1455707.0 228.033524 47095.0 231.056717 395562.0 240.909698 4029.0 241.040451 22313.0 242.048843 3435.0 244.027939 220567.0 251.069611 138184.0 252.078079 7021.0 259.051361 39141.0 287.046356 3354478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117833 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-6-5-12(18)8-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=JQPWYZMMVLNRCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117833 SCANS=15399 63.041031 2246.0 82.387871 2032.0 107.965218 2217.0 118.650513 3106.0 308.992126 6771.0 309.027802 177379.0 309.13031 5027.0 309.165405 3590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117834 PEPMASS=571.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-6-5-12(18)8-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=JQPWYZMMVLNRCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117834 SCANS=15400 65.356079 2316.0 66.749649 2675.0 72.517448 2604.0 113.694313 2799.0 118.663643 2840.0 150.99527 2936.0 241.042252 13125.0 243.021347 25566.0 274.74353 3008.0 285.03186 226051.0 297.778015 2632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117835 PEPMASS=283.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Caffeic acid phenethyl ester CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1 INCHI=InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ INCHIAUX=SWUARLUWKZWEBQ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117835 SCANS=15401 50.652031 2420.0 60.539051 2705.0 66.745209 2787.0 71.353523 2892.0 92.378754 2676.0 104.288979 2690.0 106.551659 2520.0 118.658958 2066.0 118.964462 2383.0 125.917221 2064.0 133.029434 28587.0 134.037323 12717.0 135.045135 146470.0 161.024643 48865.0 179.03508 36898.0 198.975433 1996.0 218.919174 2878.0 255.574066 2128.0 283.097534 122743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117836 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Caffeic acid phenethyl ester CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1 INCHI=InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ INCHIAUX=SWUARLUWKZWEBQ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117836 SCANS=15402 51.02343 2452.0 52.031731 2326.0 53.039108 31848.0 60.529881 2907.0 77.038727 10323.0 79.054482 135861.0 82.390007 3177.0 91.054382 60948.0 95.049339 14495.0 103.054199 109944.0 104.061142 2427.0 104.271751 3070.0 105.069878 2233643.0 115.054169 16424.0 123.04393 5284.0 129.069748 3898.0 133.064529 4922.0 138.088654 10318.0 143.049133 12336.0 147.043884 5076.0 161.060135 11657.0 163.037781 4353.0 168.098999 3521.0 176.047775 3342.0 179.085876 22061.0 189.054626 31450.0 193.034515 13157.0 207.060562 2588.0 207.079971 18688.0 209.029526 5649.0 212.090851 3290.0 221.029907 4143.0 225.090759 70453.0 231.08226 3437.0 239.1073 3319.0 244.04657 2917.0 257.053528 4019.0 262.056274 12992.0 267.101532 51008.0 280.06723 5227.0 285.177856 81594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117837 PEPMASS=567.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Caffeic acid phenethyl ester CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1 INCHI=InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ INCHIAUX=SWUARLUWKZWEBQ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117837 SCANS=15403 65.635658 2491.0 67.624878 2585.0 71.097473 2504.0 83.707123 2608.0 92.377274 3280.0 104.285728 3068.0 133.029816 29101.0 134.037231 12530.0 135.04509 200766.0 137.024094 4440.0 139.038773 2665.0 148.815002 3553.0 157.969421 3857.0 161.02446 60989.0 179.034836 77052.0 211.048996 3514.0 211.069427 2937.0 283.097382 253941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117838 PEPMASS=307.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Caffeic acid phenethyl ester CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1 INCHI=InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+ INCHIAUX=SWUARLUWKZWEBQ-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117838 SCANS=15404 73.949379 2401.0 74.167397 2570.0 76.630493 1928.0 81.776131 2242.0 105.069633 25897.0 106.072983 5167.0 122.51947 2173.0 169.896088 2437.0 253.462433 2426.0 307.093353 237494.0 307.185791 11445.0 307.22467 4053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117839 PEPMASS=343.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117839 SCANS=15405 58.514389 2684.0 77.631317 2658.0 79.345772 2578.0 92.359596 3234.0 98.573196 2829.0 142.560577 2522.0 200.844406 2755.0 205.416656 2783.0 208.560638 2636.0 209.522385 11944.0 229.04689 159293.0 343.114929 4163935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117840 PEPMASS=321.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117840 SCANS=15406 55.01825 28085.0 55.38802 3870.0 58.841148 3393.0 60.762501 3082.0 65.039124 7613.0 67.054733 21240.0 69.033928 5349.0 79.05442 46425.0 81.070084 175373.0 83.049278 6084.0 91.054298 274475.0 93.069923 17681.0 95.04924 25181.0 95.086082 3553.0 97.064758 14702.0 103.054077 232102.0 105.070183 7504.0 109.06485 31738.0 117.03299 7063.0 121.064552 16480.0 127.075394 14195.0 131.049149 80217.0 133.064743 8382.0 135.080338 122365.0 139.075302 18985.0 145.064819 15432.0 147.043152 4460.0 149.060059 42366.0 151.038956 3699.0 151.075317 4614.0 157.748138 3711.0 159.043976 2111392.0 161.059738 26654.0 163.075226 7950.0 165.054398 4219.0 169.04982 27499.0 175.075394 67156.0 177.054489 2877462.0 179.070251 116885.0 185.095917 6253.0 189.090576 7462.0 191.069427 4074.0 192.041489 4318.0 193.04892 40996.0 195.064987 352099.0 203.07074 5505.0 203.106247 3734.0 205.048782 6143.0 207.065018 6609429.0 211.074982 4158.0 215.071091 4585.0 215.106766 72156.0 219.065079 29741.0 221.080795 32254.0 223.060059 57529.0 233.080139 16901.0 239.106262 39877.0 241.086166 4134.0 241.122101 14496.0 245.071854 3463.0 247.095657 7274.0 255.062729 5447.0 257.117004 5762.0 259.097107 10916.0 261.111664 15760.0 270.087494 29959.0 275.127228 800503.0 285.111603 156772.0 287.184296 3230.0 303.121948 423948.0 321.132538 2902237.0 323.138 4001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117841 PEPMASS=319.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117841 SCANS=15407 50.378189 3448.0 52.20956 2385.0 52.513481 2470.0 53.44838 3116.0 59.013519 22991.0 64.225906 2692.0 66.748901 3369.0 73.029404 24527.0 81.034447 5832.0 82.407356 3152.0 91.055397 4285.0 93.034882 6037.0 95.050293 64112.0 99.654938 3034.0 107.050163 20720.0 109.029388 3023.0 112.985847 4825.0 119.050293 14644.0 121.065971 12425.0 123.045418 3251.0 125.94989 2640.0 133.066071 6788.0 134.038269 5682.0 135.045151 49391.0 137.024292 18049.0 137.061325 6000.0 145.065689 2945.0 145.10202 3151.0 147.04512 16656.0 148.052795 10619.0 149.061035 23200.0 151.041 3658.0 159.044266 3351.0 159.081894 3544.0 160.052979 12826.0 161.06073 51502.0 161.096771 34845.0 163.040314 12914.0 163.076004 2896.0 164.047745 6681.0 171.08194 3274.0 171.1194 3329.0 173.061218 65899.0 173.097549 12005.0 174.068771 5087.0 175.04071 3711.0 176.011108 3476.0 177.019257 23513.0 177.055771 6280.0 178.026688 19809.0 179.035019 211024.0 180.043015 3425.0 183.081573 13614.0 184.089783 5401.0 186.069183 4161.0 187.076889 43141.0 188.083817 11383.0 189.091309 21689.0 191.035141 1053053.0 192.042862 239239.0 193.050186 11251.0 196.037308 3855.0 197.097183 14255.0 199.077072 4209.0 199.112778 42403.0 200.084839 6600.0 201.056671 2853.0 201.0923 46620.0 203.035126 111603.0 203.070099 3232.0 204.042557 5842.0 205.050629 503163.0 207.03038 5511.0 207.066376 79622.0 208.142014 7087.0 215.107437 78893.0 217.087265 10551.0 224.032684 88166.0 224.055801 4523.0 225.092636 17769.0 227.072495 10819.0 231.066177 64053.0 232.074081 11004.0 233.081909 53415.0 238.047882 4243.0 241.089188 7209.0 243.067184 20214.0 243.103012 85995.0 245.08194 144837.0 247.095749 4590.0 259.097778 16725.0 264.058929 3357.0 269.082397 37847.0 274.083862 3267.0 275.129028 347214.0 285.07782 7102.0 287.092773 134937.0 301.108582 11690.0 319.118805 2258949.0 626.383911 3359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117842 PEPMASS=319.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117842 SCANS=15408 59.013351 16263.0 73.029289 15384.0 77.188423 2489.0 79.957062 5577.0 81.034317 3644.0 93.034447 5964.0 95.050163 45105.0 105.002899 2974.0 107.050247 23135.0 109.028763 3312.0 119.050041 24795.0 121.06575 17858.0 123.045372 3835.0 133.066025 20081.0 135.045242 50257.0 136.054092 3644.0 136.236313 2728.0 137.024109 12889.0 145.101776 3937.0 147.045135 27043.0 148.053604 4745.0 149.060852 16660.0 151.04071 4518.0 157.102219 3510.0 159.081223 2940.0 160.053223 13324.0 161.060638 52892.0 161.096405 29098.0 163.040009 28427.0 164.048599 3074.0 171.081528 3883.0 173.060928 71706.0 173.096893 6489.0 174.069733 5146.0 176.012573 3644.0 177.019058 22378.0 177.055466 4713.0 178.026917 15064.0 179.034988 135103.0 183.080856 16032.0 184.090256 3583.0 187.076584 55828.0 187.112595 3188.0 188.084824 5633.0 189.091904 5347.0 191.035065 750939.0 192.04274 129366.0 193.049744 4079.0 197.09642 3236.0 199.077362 4966.0 199.112183 22850.0 200.083984 5791.0 201.09198 48293.0 203.034973 97359.0 203.530762 2820.0 204.042328 3174.0 205.050598 413542.0 207.031616 4191.0 207.066727 52255.0 210.218567 5510.0 215.072342 4761.0 215.10788 42933.0 217.087112 4375.0 224.032684 43164.0 225.092499 5903.0 227.071274 10372.0 228.080231 3316.0 231.065796 45086.0 233.082947 22387.0 241.087631 3917.0 243.070465 5059.0 243.102402 63149.0 245.081894 100118.0 256.810974 3309.0 259.097717 5502.0 269.081848 13915.0 275.129028 345087.0 285.078613 4912.0 287.092712 118923.0 301.109222 11730.0 319.118866 1778809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117843 PEPMASS=321.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117843 SCANS=15409 53.03912 3913.0 55.01833 20533.0 60.463531 2831.0 66.525917 3431.0 66.71286 3168.0 67.054558 4075.0 73.946777 3114.0 79.054512 34919.0 81.064934 3162.0 81.070168 76866.0 91.054413 117737.0 93.070122 6225.0 95.049149 3660.0 103.054253 99325.0 104.274002 3578.0 109.064774 13717.0 117.033211 3858.0 121.06469 3316.0 122.25721 3080.0 131.049423 43339.0 133.064896 3324.0 135.080383 60683.0 139.075363 11674.0 145.064957 4637.0 149.059753 22517.0 159.044052 953362.0 161.059616 14048.0 163.075424 6257.0 169.049683 13507.0 175.075424 30093.0 177.054581 1333276.0 179.070526 61973.0 189.09053 4829.0 193.049515 20885.0 195.065125 177197.0 205.050766 3299.0 207.065155 3179574.0 209.334 6888.0 215.106735 33300.0 216.114548 4804.0 219.065384 14105.0 221.081863 5483.0 223.060135 29906.0 239.106201 13361.0 245.083527 4088.0 257.115234 4870.0 259.09491 4553.0 261.110931 4345.0 269.079071 3947.0 270.088715 16707.0 275.127411 389168.0 285.111328 70300.0 303.122009 166251.0 321.132721 1447956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117844 PEPMASS=343.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117844 SCANS=15410 51.525059 2773.0 57.31493 2658.0 60.531971 3690.0 73.946411 3005.0 82.389061 2980.0 118.645828 3152.0 119.233856 2215.0 122.333603 2736.0 136.210068 2501.0 199.321045 2708.0 212.081497 2590.0 229.046936 83363.0 233.437561 2493.0 245.040558 2392.0 252.392685 2332.0 341.475677 2931.0 343.114807 2170899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117845 PEPMASS=639.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=mycophenolic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2 INCHI=InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ INCHIAUX=HPNSFSBZBAHARI-RUDMXATFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117845 SCANS=15411 52.328941 2886.0 60.28545 2941.0 79.348717 3543.0 88.006027 2491.0 92.382881 3024.0 92.903976 2770.0 96.796608 3091.0 116.829147 3061.0 128.943176 2787.0 134.48967 2783.0 153.216751 2812.0 188.368469 3390.0 191.035522 6342.0 319.118561 30359.0 319.283783 3262.0 335.419342 2632.0 394.662598 2944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117846 PEPMASS=314.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3,4-dimethoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccccc2[N+](=O)[O-])cc1OC INCHI=InChI=1S/C17H15NO5/c1-22-16-10-8-13(11-17(16)23-2)15(19)9-7-12-5-3-4-6-14(12)18(20)21/h3-11H,1-2H3/b9-7+ INCHIAUX=HSDBVTMXXGJQGH-VQHVLOKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117846 SCANS=15412 50.015739 7501.0 51.02356 4923.0 51.147141 3968.0 55.01825 3396.0 63.023602 22734.0 63.940571 2834.0 64.031433 17375.0 65.039223 13733.0 66.047012 14128.0 75.044312 3884.0 76.031082 46881.0 78.046677 24436.0 78.180672 3331.0 79.018242 7989.0 79.054604 32470.0 81.033821 26286.0 81.070312 17926.0 89.039169 3743.0 90.046791 7374.0 91.018044 8158.0 91.054527 43121.0 92.025879 2254638.0 93.070343 6038.0 94.041313 34520.0 95.04937 44462.0 102.046448 24338.0 103.054207 70416.0 104.026123 24090.0 104.062241 4629.0 105.033493 196977.0 105.069908 25018.0 106.041298 23254.0 107.048973 35403.0 108.056633 12575.0 109.028633 29390.0 109.065323 31290.0 110.036491 4889.0 116.062149 6840.0 118.041382 92107.0 119.049179 26773.0 120.020699 1344766.0 121.02816 21345.0 121.064987 51679.0 122.036171 25317.0 123.043907 53825.0 124.051987 189523.0 125.059776 7481.0 130.04155 15709.0 131.049225 146619.0 132.056961 95772.0 133.028412 31857.0 133.064682 42679.0 134.036194 14572.0 135.043808 32602.0 135.080399 6035.0 136.015656 1425970.0 137.059799 124217.0 138.031067 7012.0 138.067505 116555.0 139.075455 108316.0 145.028641 5929.0 145.064697 6280.0 146.036255 35352.0 147.04393 47763.0 148.039597 13259.0 148.05159 79696.0 149.059906 69821.0 150.018707 2664835.0 151.038574 4299.0 152.061691 6806.0 153.070358 18400.0 154.02533 3706.0 154.078018 4823.0 159.0439 24823.0 160.052368 26061.0 161.046753 9660.0 161.059937 68008.0 162.031631 26338.0 163.075348 183655.0 164.083252 22187.0 165.05455 8197.0 165.069611 97223.0 166.077911 22868.0 167.085175 30898.0 168.029434 24929.0 168.057251 4661.0 175.03862 36973.0 176.033127 84109.0 176.04744 22669.0 177.054428 20398.0 177.070587 15461.0 178.077881 76227.0 179.085709 83031.0 181.065262 44207.0 182.072571 31604.0 183.080887 15070.0 189.054413 34576.0 189.070618 18233.0 190.07869 4640.0 191.070129 309589.0 191.085236 13853.0 193.064575 37471.0 193.101593 5058.0 193.882233 3408.0 194.072479 56352.0 195.080933 58033.0 196.052353 4112.0 196.088882 8267.0 197.060959 4002.0 197.09581 30694.0 198.067749 5329.0 205.064392 16920.0 206.072693 18711.0 207.080597 98262.0 208.088043 20029.0 209.059631 24277.0 209.095993 53406.0 210.067917 53011.0 211.076187 27118.0 213.091187 6885.0 219.080475 4964.0 220.053406 6755.0 220.350555 3906.0 221.059341 21609.0 221.097351 28873.0 222.067917 19521.0 223.076233 54945.0 224.068527 5317.0 224.083191 21669.0 225.091003 130312.0 226.063034 5326.0 228.064911 5728.0 235.075684 36378.0 236.084473 4184.0 237.054169 6052.0 237.090622 90699.0 238.062592 38632.0 239.069122 7472.0 239.10611 28165.0 240.080048 29786.0 241.085861 19646.0 242.056503 4052.0 249.091187 6664.0 251.069519 16806.0 252.063354 39939.0 253.087616 56116.0 254.056152 28223.0 254.083023 6967.0 256.063354 16982.0 266.055511 7223.0 266.084381 6569.0 267.06308 17641.0 267.101135 85129.0 268.06958 114335.0 268.107758 14543.0 270.051331 4851.0 272.092621 21501.0 280.058258 5571.0 281.067535 27660.0 282.075775 91219.0 283.082031 24663.0 284.068329 109582.0 290.89624 6248.0 296.0914 74215.0 297.10083 37546.0 298.070526 45501.0 299.090912 44219.0 300.098602 62464.0 314.101929 5057719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117847 PEPMASS=413.207 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vincristine sulfate CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C=O)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1 INCHI=InChI=1S/C46H56N4O10/c1-7-43(55)22-27-23-48(24-43)18-14-29-28-12-9-10-13-32(28)47-37(29)36(38(53)58-5)35(27)30-20-31-33(21-34(30)57-4)50(25-51)40-45(31)16-19-49-17-11-15-44(8-2,39(45)49)41(60-26(3)52)46(40,56)42(54)59-6/h9-13,15,20-21,25,27,35-36,39-41,47,55-56H,7-8,14,16-19,22-24H2,1-6H3/t27-,35+,36+,39-,40+,41+,43-,44+,45+,46-/m0/s1 INCHIAUX=JREDFFDGXSQDOD-GNOSTTNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117847 SCANS=15413 57.371799 19974.0 58.065639 275272.0 65.038963 36093.0 67.054626 544191.0 68.049843 487828.0 69.034042 29682.0 69.070183 199778.0 70.065536 393104.0 71.049393 21747.0 71.073357 34368.0 72.080994 45190.0 73.02874 30431.0 75.03672 19090.0 79.054573 691889.0 80.049767 398679.0 81.033623 29565.0 81.07016 828596.0 81.075493 41869.0 82.065407 535817.0 83.013199 28751.0 83.049347 146074.0 83.073341 40195.0 83.085823 122720.0 84.081001 633979.0 91.054268 420310.0 91.383568 21094.0 93.057838 186245.0 93.069969 978161.0 94.065201 537410.0 95.04924 129733.0 95.074127 42812.0 95.085564 1089158.0 96.04425 21407.0 96.081062 281963.0 97.088753 45826.0 97.101479 89572.0 98.096443 225882.0 100.075851 141777.0 103.054222 34701.0 104.049133 36785.0 105.057678 37392.0 105.069893 376450.0 106.065086 360230.0 107.073029 249419.0 107.085403 275215.0 108.08075 1606402.0 109.064919 24482.0 109.089142 29143.0 109.101021 32660.0 110.060204 28314.0 110.096458 534478.0 111.079224 21657.0 112.075653 129882.0 112.111954 141132.0 113.082947 28909.0 113.096817 29808.0 115.05455 31448.0 117.057419 91583.0 117.069794 113906.0 118.065422 128256.0 119.036903 51805.0 119.072983 38307.0 119.084991 23463.0 120.080841 162631.0 121.064499 33245.0 121.088661 398964.0 122.060173 30694.0 122.096413 3014761.0 123.080391 172232.0 123.10199 50627.0 124.076103 26702.0 124.112083 1973613.0 125.115517 38634.0 126.091331 723148.0 126.101227 36068.0 126.127533 185393.0 127.099426 24246.0 128.106857 46588.0 129.069763 34272.0 130.065079 1077970.0 131.071762 24991.0 132.080505 113463.0 133.052353 218728.0 133.06485 164658.0 133.56424 24812.0 134.060394 149020.0 134.09639 623311.0 135.080566 78785.0 135.104004 47195.0 136.112015 252131.0 138.091492 51706.0 138.127289 306877.0 139.038864 30617.0 140.106934 2019849.0 141.11113 47318.0 142.065765 25077.0 142.122543 371018.0 143.072906 275664.0 144.080734 2477319.0 145.085251 118191.0 146.05986 32748.0 146.096405 114910.0 147.104385 53746.0 148.076019 78482.0 148.111969 48011.0 149.119583 27764.0 150.091385 230681.0 151.062469 50364.0 151.075516 46340.0 152.107193 39757.0 154.06517 120279.0 154.122772 143476.0 155.072678 119146.0 156.080978 363488.0 156.138229 158356.0 157.08812 116170.0 158.09639 298422.0 160.075256 131023.0 161.083557 24403.0 162.090881 197810.0 163.070099 196434.0 163.573776 25724.0 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218.12262 27265.0 221.599976 22484.0 222.087143 37385.0 224.105988 23487.0 225.138199 25909.0 226.086777 106155.0 228.103287 123106.0 228.607773 38236.0 229.098694 40014.0 230.604233 37882.0 231.591507 25209.0 234.090668 39571.0 234.129822 26748.0 235.093323 29201.0 237.61235 99390.0 238.08696 78490.0 238.11441 91638.0 239.629227 39599.0 240.102905 45803.0 240.615723 27065.0 242.079941 44411.0 242.118896 28351.0 242.604492 90316.0 243.108292 47223.0 243.611679 42594.0 244.098053 123596.0 244.601257 35496.0 245.100998 36559.0 246.111557 40677.0 247.123978 24806.0 247.596313 32538.0 249.13942 25611.0 250.120239 27602.0 251.60997 162378.0 252.11055 100973.0 255.638565 27761.0 257.631073 25699.0 258.111328 181410.0 259.120911 36003.0 259.603241 33816.0 259.62735 90617.0 262.118774 23137.0 262.621155 35567.0 263.119232 38021.0 264.129181 33856.0 264.647369 150959.0 266.115692 91395.0 266.178802 32901.0 266.613586 29969.0 268.612488 23110.0 270.64502 38102.0 271.625763 52052.0 272.615845 32502.0 275.118469 31687.0 277.133667 29995.0 277.625549 50899.0 278.641785 27555.0 279.651337 104523.0 281.621155 40524.0 282.113739 40793.0 282.62616 37488.0 283.121979 23054.0 284.187958 97811.0 286.107513 80576.0 291.150635 31905.0 293.164551 31485.0 295.181793 33748.0 297.138 100963.0 299.116516 84524.0 301.129517 24946.0 303.147705 25526.0 305.16452 90176.0 305.658691 29731.0 306.150269 28631.0 307.17923 40993.0 307.638 35887.0 309.6633 41102.0 310.109192 35013.0 311.115326 28457.0 312.124023 30686.0 313.132141 136571.0 315.148987 46130.0 323.175598 120612.0 324.120544 24172.0 325.13269 142749.0 326.141327 28379.0 327.111115 28251.0 327.149445 121671.0 328.16153 104420.0 329.126648 42239.0 329.164795 42519.0 331.142334 33310.0 333.161407 37450.0 335.175629 116699.0 339.109131 29585.0 339.148346 44577.0 339.187714 45944.0 341.12796 142720.0 343.144867 96741.0 344.181091 288023.0 344.682495 33693.0 345.160889 26899.0 347.174347 96622.0 349.153595 43754.0 351.171936 42910.0 353.134277 82019.0 353.185272 1445566.0 353.688354 333518.0 355.14328 129986.0 357.160034 52383.0 358.177704 117053.0 361.150085 63221.0 362.190613 2820075.0 362.6922 589102.0 363.171295 46581.0 365.18631 78479.0 367.182831 493334.0 367.684906 99771.0 374.192535 381283.0 374.692749 129759.0 375.170929 51756.0 377.18692 50429.0 383.196014 7931703.0 383.697632 1885264.0 383.754517 52831.0 391.695984 34550.0 392.201324 6539462.0 392.703033 1557465.0 393.180084 87124.0 404.20105 1566010.0 404.702332 406342.0 407.204529 43728.0 411.039886 31183.0 412.701111 126170.0 413.206512 28482540.0 413.708008 7353397.0 417.180115 99684.0 421.178864 40597.0 435.192322 223090.0 446.222687 40425.0 448.20047 97977.0 450.224121 29308.0 456.205872 32804.0 462.216827 52590.0 472.199341 33387.0 474.216705 217240.0 488.232727 52907.0 490.213531 85548.0 492.228882 46429.0 504.223389 34014.0 505.231415 44294.0 506.246338 89406.0 516.225708 25361.0 518.206421 39302.0 532.22345 31822.0 534.239319 94312.0 544.277405 110106.0 550.228394 35488.0 564.2453 25366.0 592.415283 24029.0 723.368103 106650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117848 PEPMASS=825.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vincristine sulfate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C=O)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1 INCHI=InChI=1S/C46H56N4O10/c1-7-43(55)22-27-23-48(24-43)18-14-29-28-12-9-10-13-32(28)47-37(29)36(38(53)58-5)35(27)30-20-31-33(21-34(30)57-4)50(25-51)40-45(31)16-19-49-17-11-15-44(8-2,39(45)49)41(60-26(3)52)46(40,56)42(54)59-6/h9-13,15,20-21,25,27,35-36,39-41,47,55-56H,7-8,14,16-19,22-24H2,1-6H3/t27-,35+,36+,39-,40+,41+,43-,44+,45+,46-/m0/s1 INCHIAUX=JREDFFDGXSQDOD-GNOSTTNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117848 SCANS=15414 58.065571 15117.0 67.041977 4678.0 67.054581 57730.0 68.049797 16612.0 69.070068 5874.0 70.065514 24683.0 73.948723 3503.0 77.931183 3370.0 79.054497 33926.0 80.049858 36821.0 81.070023 25674.0 82.065407 94659.0 83.073181 3906.0 84.081123 41053.0 91.054176 26843.0 93.058067 4947.0 93.069908 63302.0 94.065376 42295.0 95.085564 47352.0 96.080818 24159.0 98.060272 8482.0 98.096573 6795.0 105.069847 18610.0 106.065132 20827.0 107.072937 29683.0 107.085518 7377.0 108.080757 106379.0 108.743767 4515.0 109.088249 5622.0 109.10112 17588.0 110.096291 46685.0 112.075722 15467.0 112.11187 8655.0 117.069633 22756.0 118.065224 7352.0 120.080559 6965.0 121.088608 77914.0 122.09642 184928.0 123.104507 8778.0 124.112099 96853.0 126.091507 22773.0 126.127518 31062.0 129.06958 6518.0 130.065475 45039.0 132.081345 5535.0 133.053436 8969.0 133.064941 18504.0 134.060898 4696.0 134.096222 42402.0 135.10405 28441.0 135.881851 4546.0 136.11203 90339.0 138.127686 163966.0 140.107071 64674.0 142.123062 5388.0 143.073303 21036.0 144.080826 327917.0 146.097198 6012.0 147.103531 4065.0 148.076294 5280.0 148.111877 19637.0 152.107498 8468.0 153.078506 7320.0 154.065445 25627.0 154.122849 38984.0 155.072189 5202.0 156.080536 45747.0 156.138565 35295.0 157.089127 5139.0 158.096649 24972.0 162.091324 15773.0 164.107529 7236.0 167.072311 6948.0 168.081558 31919.0 169.075668 6887.0 170.060135 9394.0 170.09671 18217.0 172.075836 45956.0 173.083771 5899.0 174.091019 6074.0 176.107697 5226.0 180.080215 15041.0 180.102417 3803.0 182.09668 7095.0 184.075592 7956.0 186.09169 20103.0 188.070953 8971.0 188.107285 22657.0 190.085754 4198.0 194.096909 14229.0 194.11705 8156.0 197.107529 5154.0 198.09198 16221.0 199.914352 5321.0 200.070618 21719.0 200.106995 19077.0 202.085922 5956.0 209.107056 17252.0 212.106247 7803.0 214.086441 20597.0 216.102264 16275.0 224.128387 5974.0 225.138687 62094.0 226.085815 6432.0 228.102036 8280.0 234.089111 5246.0 235.123886 8597.0 237.138931 4427.0 238.085556 6481.0 240.102585 5137.0 244.096985 7957.0 246.112244 5356.0 249.100784 4129.0 249.13884 5504.0 251.154495 7599.0 254.083298 4572.0 254.116928 5121.0 258.112427 15684.0 263.154694 7068.0 265.17041 17411.0 266.115875 4690.0 277.170135 8751.0 286.110046 6002.0 289.132904 4167.0 291.150574 5766.0 299.116455 5133.0 305.165253 9591.0 307.144379 5788.0 307.179779 6984.0 312.123383 5057.0 320.149475 43305.0 325.136932 5876.0 327.147583 6730.0 335.175018 19408.0 339.149872 5767.0 345.160797 5202.0 353.12088 5541.0 353.18634 9608.0 357.163574 5289.0 363.170135 5465.0 377.186188 5177.0 393.182892 4960.0 395.197449 25794.0 623.270508 4314.0 765.382202 37683.0 807.393982 83199.0 825.406677 1201859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117849 PEPMASS=823.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vincristine sulfate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C=O)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1 INCHI=InChI=1S/C46H56N4O10/c1-7-43(55)22-27-23-48(24-43)18-14-29-28-12-9-10-13-32(28)47-37(29)36(38(53)58-5)35(27)30-20-31-33(21-34(30)57-4)50(25-51)40-45(31)16-19-49-17-11-15-44(8-2,39(45)49)41(60-26(3)52)46(40,56)42(54)59-6/h9-13,15,20-21,25,27,35-36,39-41,47,55-56H,7-8,14,16-19,22-24H2,1-6H3/t27-,35+,36+,39-,40+,41+,43-,44+,45+,46-/m0/s1 INCHIAUX=JREDFFDGXSQDOD-GNOSTTNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117849 SCANS=15415 59.013401 166074.0 75.008438 24925.0 77.681503 2901.0 82.424133 3153.0 101.899963 3467.0 102.893532 3116.0 104.3181 5040.0 104.325798 3044.0 136.251755 3922.0 148.075821 3864.0 202.536743 3846.0 355.109467 3797.0 573.006592 3975.0 643.329163 15109.0 652.984924 3646.0 661.340027 71735.0 673.343262 26174.0 675.354004 34707.0 703.351807 16899.0 731.354187 7344.0 733.361206 72383.0 791.370117 14340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117850 PEPMASS=584.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dihydroergotamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117850 SCANS=15416 55.018379 10558.0 56.049809 36734.0 58.065559 80611.0 58.769619 5148.0 62.058311 4560.0 68.049591 11103.0 68.855667 4939.0 69.033737 5533.0 70.065453 191658.0 72.044579 56091.0 72.08107 35953.0 82.065262 61784.0 82.080193 4538.0 84.044662 8525.0 84.081093 18712.0 86.059937 4879.0 91.054321 25539.0 92.376297 6396.0 94.065353 43018.0 95.060768 6462.0 96.044579 20767.0 98.060028 76331.0 103.054413 42993.0 113.07058 10640.0 114.055054 38563.0 115.054153 6622.0 116.071037 5216.0 117.05719 6205.0 120.080353 67917.0 127.08667 85532.0 129.069733 34052.0 130.065094 136947.0 131.049286 32414.0 131.072998 5538.0 132.080887 11879.0 141.069778 27220.0 142.064667 7463.0 143.072861 42599.0 143.085602 32586.0 144.080643 266852.0 151.050156 63618.0 153.068985 27118.0 154.064835 653721.0 155.072769 287386.0 155.085266 14684.0 156.080551 212978.0 157.088257 12076.0 158.096542 7795.0 165.069778 186579.0 166.077209 8016.0 167.072845 308863.0 167.085861 111211.0 168.080627 4041310.0 168.649048 5085.0 169.07663 9058.0 169.088333 189930.0 169.103638 9331.0 170.096222 238561.0 172.074692 12544.0 179.085831 8034.0 180.080505 651125.0 181.062714 94708.0 181.089386 61436.0 182.096741 807045.0 183.089615 57288.0 183.10498 42486.0 184.076614 8436.0 184.097458 158308.0 184.112823 47192.0 185.047638 10869.0 185.106934 34868.0 191.073624 27530.0 192.080505 267487.0 193.090286 53978.0 194.096313 1706825.0 195.104233 879751.0 196.075104 37042.0 196.096085 46601.0 196.114319 284562.0 197.10701 798833.0 199.121155 7013.0 200.107117 11067.0 204.081696 39421.0 205.058792 5565.0 206.067657 124098.0 206.092682 8023.0 206.099518 8947.0 207.068253 61448.0 207.091705 172873.0 208.075989 287543.0 208.099457 31820.0 209.083572 21929.0 209.106964 232931.0 210.091156 2974458.0 211.12323 86902.0 212.106186 37844.0 212.265747 6125.0 220.098999 56241.0 221.106277 111804.0 222.091125 266793.0 222.115189 176959.0 223.086639 8967.0 223.122421 338304.0 224.10762 19194.0 224.129486 89289.0 225.138245 2074394.0 226.145508 113573.0 227.117355 120415.0 228.101608 32950.0 230.423172 6839.0 235.122772 96421.0 237.102341 33643.0 237.134949 6580.0 238.109589 331939.0 239.117462 8888.0 241.133667 68048.0 251.118988 39687.0 252.14978 28094.0 253.133057 2299232.0 266.164429 7549.0 268.145294 30542.0 269.013153 8476.0 270.159515 7749306.0 271.143372 64513.0 271.313934 6179.0 294.159302 465860.0 296.140717 18052.0 297.123108 200700.0 312.172058 7356.0 322.154053 529761.0 367.078766 7463.0 538.28125 193110.0 566.170044 6730.0 566.274902 753952.0 584.285583 5140821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117851 PEPMASS=582.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dihydroergotamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117851 SCANS=15417 81.046043 3927.0 85.040497 50391.0 86.024399 14446.0 86.062378 3428.0 86.305733 3238.0 87.008423 16856.0 88.500603 3341.0 91.055054 4491.0 95.025436 4866.0 96.032806 48949.0 106.6325 3820.0 107.025047 189350.0 107.061577 50008.0 111.020103 45675.0 113.0718 8283.0 114.056023 2225474.0 116.050453 84254.0 117.034653 14617.0 121.076843 5717.0 124.027931 24592.0 128.050537 7505.0 135.056015 7272.0 146.961212 17099.0 150.043427 3866.0 151.051376 15769.0 153.057434 34395.0 154.066147 67016.0 156.068665 4490.0 157.05336 97436.0 158.060989 4879.0 162.092987 6334.0 166.066345 73885.0 167.046646 59578.0 168.082214 35980.0 170.060516 6836.0 170.085068 6862.0 171.092957 606222.0 174.056198 7418.0 174.956436 29636.0 176.08316 6052.0 180.069305 6799.0 181.077362 20125.0 182.084396 22013.0 183.093719 15869.0 187.087708 3699.0 192.082413 4308.0 194.097244 26506.0 195.093002 5730.0 197.072601 39476.0 197.108536 83714.0 198.079895 185645.0 199.050766 5254.0 208.077789 5628.0 209.108368 4145.0 213.103271 7459.0 215.082947 147170.0 215.119553 13050.0 223.12439 48462.0 225.103226 51246.0 225.139633 37811.0 227.118942 21526.0 237.103256 8767.0 239.120285 5766.0 241.098206 7368.0 242.943878 4894.0 243.114258 68487.0 250.135117 48349.0 251.119003 241434.0 253.135132 5328.0 261.124481 114205.0 261.155548 5427.0 265.134644 14276.0 267.150787 7868.0 268.146149 116613.0 269.12973 32981.0 278.163879 12287.0 285.124146 4680.0 286.156403 41563.0 294.161774 15374.0 305.177124 612316.0 306.159363 25874.0 310.15625 8818.0 310.932373 4458.0 312.134827 7829.0 313.118713 72707.0 317.141296 5940.0 319.157471 17172.0 320.141663 15097.0 321.174103 7233.0 330.144226 28007.0 331.156555 188502.0 332.165619 8860.0 337.164307 25809.0 338.151123 58142.0 380.201111 21690.0 382.192719 52977.0 423.21933 440682.0 467.208923 1497525.0 538.283264 62591.0 582.272644 2592054.0 644.307007 4130.0 710.501099 4125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117852 PEPMASS=606.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dihydroergotamine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117852 SCANS=15418 55.029572 3861.0 70.065239 5438.0 72.931969 3334.0 73.950417 4169.0 75.177567 3623.0 82.392853 4631.0 96.00071 3850.0 110.020691 3834.0 110.275551 3368.0 130.923355 3512.0 138.05278 8291.0 154.065018 4663.0 157.962753 4280.0 159.712219 3968.0 168.080414 7145.0 194.096436 4630.0 197.106842 5192.0 225.139709 29554.0 238.702789 3476.0 251.117264 21901.0 253.133789 24700.0 267.110229 69152.0 285.084717 18788.0 292.141449 1785988.0 309.120361 205632.0 334.152161 176358.0 335.514923 4142.0 337.115234 3389487.0 338.724243 5412.0 354.141357 22057.0 378.142273 19347.0 382.136627 840890.0 509.213348 7109.0 519.235596 4754.0 588.263733 5678.0 606.267883 2054303.0 610.150513 4682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117853 PEPMASS=292.647 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dihydroergotamine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117853 SCANS=15419 68.049812 5451.0 70.065491 1172307.0 71.068741 20819.0 72.044792 3811.0 82.06517 6508.0 84.045197 3401.0 84.959923 16001.0 85.585693 3278.0 91.054321 87138.0 92.369827 3987.0 96.043808 4389.0 98.06002 228778.0 101.372437 3113.0 103.054199 51789.0 104.273743 3081.0 113.07193 4063.0 114.054871 19351.0 116.070396 15999.0 120.080727 838053.0 121.084183 30453.0 125.070648 5517.0 127.086639 6152.0 129.07016 3481.0 130.064972 32731.0 131.048981 24322.0 139.087051 3313.0 143.028793 3181.0 143.085297 4325.0 144.080765 37225.0 147.030197 3105.0 151.049942 13841.0 153.066254 13081.0 153.959106 3055.0 154.063263 22901.0 154.073685 51003.0 155.072693 19564.0 156.080322 15072.0 158.927383 12362.0 165.069839 6958.0 167.072922 18376.0 168.080627 320886.0 169.085861 15981.0 170.096466 23873.0 172.075775 37550.0 172.111618 37264.0 176.93869 6455.0 180.080307 31447.0 181.062164 6606.0 182.096649 63169.0 184.09964 13247.0 190.085953 11863.0 192.080368 19340.0 194.076706 6101.0 194.096298 146061.0 195.103714 58891.0 196.111572 19939.0 197.106873 46544.0 198.109695 4093.0 199.122879 22027.0 200.070297 34904.0 200.105835 3692.0 206.068237 25220.0 207.089386 3780.0 208.075272 25374.0 209.107361 17617.0 210.091141 240882.0 211.094482 16243.0 217.133286 39339.0 221.107101 4376.0 222.091736 39044.0 222.113953 5299.0 223.122482 11455.0 224.129105 4043.0 225.138306 155097.0 226.14299 13933.0 227.117569 30021.0 228.065353 71284.0 232.927338 15949.0 238.109207 14553.0 245.128113 423456.0 246.131927 33441.0 250.939575 5100.0 252.148392 17637.0 253.133072 168904.0 254.136063 5480.0 255.647308 3410.0 269.128693 41519.0 269.643982 93481.0 270.159729 1266724.0 271.163147 72433.0 283.641266 100287.0 284.144714 21913.0 287.138611 17157.0 292.646515 850042.0 293.147491 133284.0 294.159393 61011.0 297.122803 147349.0 298.125793 18425.0 312.170807 27945.0 315.133362 174545.0 316.136932 16989.0 322.155975 24449.0 368.197784 3155.0 388.176849 3052.0 441.22702 3434.0 444.396301 3428.0 469.224854 5414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117854 PEPMASS=618.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dihydroergotamine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(C(O)=NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C33H37N5O5/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39)/t21-,23-,25-,26+,27+,32-,33+/m1/s1 INCHIAUX=LUZRJRNZXALNLM-JGRZULCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117854 SCANS=15420 51.58868 2738.0 60.543701 3461.0 66.034531 3716.0 66.748543 3164.0 87.008034 3229.0 93.077728 3251.0 93.098923 2820.0 96.259933 2762.0 104.29451 4248.0 107.024887 5933.0 110.365494 2780.0 114.056 135033.0 116.05014 4051.0 130.035141 3117.0 154.066696 4882.0 157.05336 4064.0 166.065201 3823.0 167.046478 7018.0 171.092926 30732.0 182.601212 3323.0 198.079803 6570.0 215.081543 5025.0 243.112869 6814.0 250.134979 11271.0 251.118683 12963.0 268.145081 3842.0 305.177429 21032.0 313.11972 14374.0 331.155762 7005.0 338.150726 11334.0 348.890411 2879.0 423.216919 11529.0 467.209656 64999.0 582.272705 290034.0 596.570007 2933.0 630.746338 2810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117855 PEPMASS=428.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}-2-(2-1,2,3,4-tetrahydroisoquinolyl)a cetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc2)CC1 INCHI=InChI=1S/C23H29N3O3S/c1-18-10-14-26(15-11-18)30(28,29)22-8-6-21(7-9-22)24-23(27)17-25-13-12-19-4-2-3-5-20(19)16-25/h2-9,18H,10-17H2,1H3,(H,24,27) INCHIAUX=MTLSQUNSJCQDHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117855 SCANS=15421 56.04977 6083.0 66.751373 4458.0 76.446373 3750.0 79.054329 22944.0 91.054291 212228.0 93.070099 3874.0 98.096283 41389.0 100.211609 4248.0 103.054298 22423.0 105.069839 292664.0 106.064957 21933.0 108.043747 5498.0 112.885002 3889.0 115.053864 101080.0 117.069733 802929.0 118.06485 24472.0 118.077637 23616.0 119.085403 720285.0 120.044296 18225.0 127.668762 3994.0 128.061646 14955.0 129.069489 151591.0 130.064926 113298.0 131.072784 586725.0 132.080338 6656.0 133.07608 21652.0 144.080673 330716.0 145.087891 7657.0 146.096237 11580483.0 156.011353 6356.0 161.071243 7434.0 168.011505 30907.0 189.075241 4856.0 193.806992 4153.0 225.03334 30925.0 266.145264 6456.0 267.115356 208617.0 267.147888 6875.0 405.05722 5386.0 428.199524 4719167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117856 PEPMASS=426.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}-2-(2-1,2,3,4-tetrahydroisoquinolyl)a cetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc2)CC1 INCHI=InChI=1S/C23H29N3O3S/c1-18-10-14-26(15-11-18)30(28,29)22-8-6-21(7-9-22)24-23(27)17-25-13-12-19-4-2-3-5-20(19)16-25/h2-9,18H,10-17H2,1H3,(H,24,27) INCHIAUX=MTLSQUNSJCQDHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117856 SCANS=15422 58.029209 4670.0 63.962101 6447.0 64.970139 3858.0 65.133202 2891.0 73.959282 2791.0 79.957169 366994.0 91.042542 5993.0 92.050499 236733.0 94.029861 13298.0 96.794159 2937.0 103.919983 3030.0 106.030273 3618.0 107.037712 447358.0 108.021698 4072.0 108.14061 3117.0 116.050629 5367.0 118.029877 72160.0 122.024788 50256.0 123.032593 45646.0 130.066437 21737.0 132.04567 5834.0 134.024918 49772.0 134.906189 2648.0 144.081726 17331.0 147.032486 20399.0 150.019562 5348.0 155.004745 585899.0 156.01265 4792.0 162.059296 5404.0 181.991882 334426.0 202.025009 3155.0 209.860687 4533.0 252.795883 3061.0 253.101868 851776.0 261.694489 3089.0 263.119812 5994.0 293.096802 72805.0 322.123474 17823.0 426.186127 1828769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117857 PEPMASS=450.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}-2-(2-1,2,3,4-tetrahydroisoquinolyl)a cetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc2)CC1 INCHI=InChI=1S/C23H29N3O3S/c1-18-10-14-26(15-11-18)30(28,29)22-8-6-21(7-9-22)24-23(27)17-25-13-12-19-4-2-3-5-20(19)16-25/h2-9,18H,10-17H2,1H3,(H,24,27) INCHIAUX=MTLSQUNSJCQDHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117857 SCANS=15423 52.54583 2484.0 55.99284 2473.0 65.390572 2364.0 66.749123 2967.0 73.673203 2529.0 80.383957 2398.0 83.097633 2548.0 184.092407 2562.0 320.115112 3044.0 450.18161 569626.0 468.190308 22073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117858 PEPMASS=462.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(4-methylpiperidyl)sulfonyl]phenyl}-2-(2-1,2,3,4-tetrahydroisoquinolyl)a cetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc2)CC1 INCHI=InChI=1S/C23H29N3O3S/c1-18-10-14-26(15-11-18)30(28,29)22-8-6-21(7-9-22)24-23(27)17-25-13-12-19-4-2-3-5-20(19)16-25/h2-9,18H,10-17H2,1H3,(H,24,27) INCHIAUX=MTLSQUNSJCQDHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117858 SCANS=15424 54.156311 2632.0 66.754608 3419.0 74.383904 2654.0 79.477547 2463.0 79.956932 10635.0 82.2239 2478.0 82.413193 2588.0 92.050819 3451.0 92.390808 2721.0 101.969231 2142.0 103.797729 2359.0 104.304176 3223.0 107.037628 5269.0 120.280121 2569.0 136.112427 2569.0 136.23201 2553.0 146.96933 2479.0 150.237762 2295.0 155.004959 16471.0 181.991837 16612.0 209.893707 4340.0 227.822708 2753.0 253.101044 48472.0 426.185486 91958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117859 PEPMASS=354.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2-diphenylcyclopropyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1(c1ccccc1)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C25H23NO/c27-24(26-16-15-19-9-7-8-10-20(19)18-26)23-17-25(23,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,23H,15-18H2 INCHIAUX=DWBVHXRPXNOGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117859 SCANS=15425 50.01582 4759.0 53.086201 3525.0 65.039017 26710.0 73.949272 3890.0 79.054359 22148.0 81.034119 5462.0 82.390457 4615.0 89.039009 7578.0 91.054314 1135783.0 95.036827 5026.0 95.049232 18270.0 96.04454 18809.0 103.054123 113608.0 104.049713 5138.0 104.061867 23835.0 104.276733 4228.0 105.033417 787204.0 105.069794 555179.0 107.085449 4944.0 115.054153 3488979.0 116.048851 32564.0 116.062111 35236.0 117.057793 61546.0 117.069733 1940655.0 118.06469 36827.0 119.074509 5046.0 119.085381 166182.0 120.080673 6564.0 120.150421 4433.0 127.054092 6998.0 128.061859 26979.0 129.069748 98428.0 130.065018 150256.0 130.07637 9456.0 131.049057 56284.0 131.072845 50576.0 131.084137 7900.0 132.080658 1999525.0 133.064392 16422.0 134.096268 566790.0 136.202789 6338.0 140.049469 39882.0 141.070114 16285.0 142.065033 1142411.0 143.048996 532216.0 143.07225 21732.0 143.083893 6372.0 144.057739 5612.0 144.080597 90441.0 145.051956 27027.0 145.064392 160240.0 145.088379 17511.0 146.095947 32982.0 152.06192 28302.0 153.069351 7459.0 155.06044 49047.0 155.085373 4964.0 156.08075 17635.0 157.089325 4565.0 158.09552 34128.0 159.10434 88391.0 160.0755 2299713.0 161.06041 5226.0 164.325729 4396.0 165.069717 110859.0 166.077347 25345.0 167.085388 172050.0 168.081375 6228.0 170.096069 27134.0 172.075348 140890.0 174.091125 5067.0 178.077484 807395.0 179.085297 31100.0 181.101044 21210.0 183.091934 20572.0 184.075912 28677.0 185.083069 7695.0 186.09108 759424.0 187.098877 133255.0 189.068817 4531.0 190.077698 17494.0 191.085068 140199.0 192.093262 17112.0 193.100891 689634.0 195.117783 7032.0 202.077377 712292.0 203.08519 1266562.0 204.093277 27734.0 205.101028 47332.0 215.084961 17340.0 216.093155 16239.0 220.087006 6847.0 221.095688 582527.0 222.127121 109279.0 230.095398 15075.0 231.09082 6545.0 231.116364 4967.0 232.110825 32171.0 244.110901 7585.0 246.127197 9103.0 248.142792 268319.0 276.104004 7577.0 276.137634 177770.0 276.187042 4764.0 336.172546 7915.0 354.184479 7880469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117860 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2-diphenylcyclopropyl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C1CC1(c1ccccc1)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C25H23NO/c27-24(26-16-15-19-9-7-8-10-20(19)18-26)23-17-25(23,21-11-3-1-4-12-21)22-13-5-2-6-14-22/h1-14,23H,15-18H2 INCHIAUX=DWBVHXRPXNOGNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117860 SCANS=15426 57.851601 2928.0 60.534019 2544.0 66.736923 3330.0 82.391449 3292.0 99.193024 2482.0 101.226433 2975.0 104.277138 3107.0 128.580719 2939.0 153.408463 2728.0 276.032562 3710.0 352.997253 10855.0 376.166626 2433157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117861 PEPMASS=361.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc4ccccc4oc3=O)c2c1 INCHI=InChI=1S/C22H20N2O3/c1-13-7-8-19-17(11-13)16(14(2)24-19)9-10-23-21(25)18-12-15-5-3-4-6-20(15)27-22(18)26/h3-8,11-12,24H,9-10H2,1-2H3,(H,23,25) INCHIAUX=AESQSEBITWRZKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117861 SCANS=15427 90.966942 3492.0 91.054489 16125.0 115.053841 4130.0 129.069473 7784.0 130.065109 19680.0 131.073059 56978.0 131.085556 111577.0 136.23201 4528.0 143.085815 3757.0 144.08049 33864.0 145.088348 11993.0 145.101212 40307.0 146.09613 23156.0 152.352325 3995.0 155.085663 42356.0 156.080429 75995.0 157.088669 1721068.0 158.096344 27031.0 159.099762 20242.0 160.112015 6830.0 168.776886 3611.0 170.096222 14563.0 171.104019 39273.0 171.527618 9265.0 172.112061 10170361.0 172.697815 6853.0 190.04953 8020.0 191.033493 121542.0 193.038864 3477.0 216.065079 76311.0 343.14209 5608.0 344.131561 4705.0 361.154114 698521.0 577.605286 3830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117862 PEPMASS=383.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc4ccccc4oc3=O)c2c1 INCHI=InChI=1S/C22H20N2O3/c1-13-7-8-19-17(11-13)16(14(2)24-19)9-10-23-21(25)18-12-15-5-3-4-6-20(15)27-22(18)26/h3-8,11-12,24H,9-10H2,1-2H3,(H,23,25) INCHIAUX=AESQSEBITWRZKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117862 SCANS=15428 50.283989 2388.0 54.614731 2400.0 57.778221 2763.0 67.615898 2585.0 80.552856 2437.0 81.088768 2788.0 83.0429 2419.0 84.96003 3745.0 96.85804 2845.0 172.111816 5294.0 185.186676 3528.0 209.430145 4799.0 383.136353 4018096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117863 PEPMASS=262.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1 INCHI=InChI=1S/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)/b8-7+ INCHIAUX=PGHXVUXXQIGFAM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117863 SCANS=15429 60.572571 2549.0 63.67271 2069.0 91.042549 5791.0 92.050522 91110.0 93.447601 2631.0 94.029701 35920.0 96.009293 5022.0 99.925774 32748.0 107.037666 4078.0 118.030212 4162.0 122.024773 112401.0 122.754936 2689.0 132.446777 2500.0 135.032654 276538.0 136.040375 90875.0 144.045471 16512.0 146.061127 224634.0 146.074722 4708.0 148.040451 12600.0 161.04837 12343.0 164.071808 630419.0 165.055771 2502.0 190.05101 207118.0 205.860733 9780.0 218.082184 508862.0 262.072113 67612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117864 PEPMASS=264.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1 INCHI=InChI=1S/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)/b8-7+ INCHIAUX=PGHXVUXXQIGFAM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117864 SCANS=15430 53.00264 17988.0 53.039051 15135.0 65.038986 15348.0 66.779266 4013.0 68.049637 3391.0 71.013039 241754.0 81.033401 4700.0 82.444908 2799.0 84.960167 3618.0 91.054153 5809.0 92.049156 14117.0 93.057289 43214.0 94.065109 773575.0 95.049156 15391.0 99.007568 1293182.0 103.054604 3164.0 104.049179 13917.0 108.693451 2779.0 111.319977 3021.0 117.017822 16138.0 117.056801 16038.0 118.064774 57640.0 120.044159 781735.0 121.028091 5349.0 122.095932 36789.0 128.049179 153482.0 130.06485 23784.0 131.048645 3466.0 132.044113 243341.0 132.080948 10579.0 138.054688 1005240.0 144.043625 6066.0 145.051758 32490.0 146.059738 779813.0 156.080368 16558.0 159.067154 18036.0 160.03891 5645.0 160.075745 21769.0 164.033722 5292.0 164.070709 4487.0 166.085938 1429635.0 172.038757 42028.0 174.054581 108190.0 174.090546 26169.0 176.033783 49966.0 190.049484 74350.0 192.064926 5867.0 193.925797 3042.0 200.033539 46079.0 204.065018 3120.0 218.044327 102189.0 246.075409 930619.0 264.085388 67714.0 264.126801 14747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117865 PEPMASS=525.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1 INCHI=InChI=1S/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)/b8-7+ INCHIAUX=PGHXVUXXQIGFAM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117865 SCANS=15431 57.524158 2881.0 70.115173 2740.0 73.997902 4012.0 81.302322 2842.0 82.449173 3460.0 88.695221 3099.0 91.042671 4368.0 92.050583 107176.0 94.029877 55438.0 96.009033 6702.0 96.993042 5077.0 107.037941 3593.0 112.413307 3334.0 118.0298 6634.0 122.024849 162080.0 124.698433 3521.0 135.032639 398282.0 136.040375 145163.0 144.045868 21308.0 146.061157 306924.0 146.074753 6341.0 148.040436 20225.0 150.018707 4383.0 161.048096 19665.0 164.071808 1130542.0 165.056091 5178.0 189.042877 4538.0 190.051025 468175.0 218.082199 863525.0 251.040817 3395.0 262.072052 887944.0 292.380127 3256.0 465.495819 3201.0 539.34436 3212.0 544.67981 3198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117866 PEPMASS=246.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}prop-2-enoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1 INCHI=InChI=1S/C13H13NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-8H,2H2,1H3,(H,14,15)(H,16,17)/b8-7+ INCHIAUX=PGHXVUXXQIGFAM-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117866 SCANS=15432 50.41087 3489.0 51.023491 3237.0 53.002499 19419.0 53.03904 15645.0 55.018318 5425.0 64.932129 2649.0 65.038811 26184.0 69.061172 2738.0 71.013023 4344.0 72.259377 2631.0 77.03875 3430.0 79.054207 6618.0 80.013237 2835.0 80.766052 2413.0 82.00499 12217.0 91.054161 38677.0 92.049431 15125.0 95.049316 26992.0 101.580917 2460.0 103.01757 18117.0 103.054001 17010.0 104.049294 55305.0 105.044411 2751.0 105.070213 5476.0 106.065262 3073.0 108.044029 13382.0 111.043297 3308.0 116.049103 23038.0 117.057152 60388.0 118.06485 146419.0 119.072403 6900.0 120.043663 25091.0 120.079628 3379.0 121.028023 6671.0 123.976372 2926.0 128.049225 494757.0 129.069733 6458.0 130.064911 82957.0 131.048782 6382.0 131.072571 6643.0 131.084229 2965.0 132.044144 613134.0 132.080521 22906.0 133.051956 5392.0 134.059814 17239.0 136.039139 18819.0 137.047516 4694.0 142.064758 3900.0 144.044144 23223.0 145.051758 85436.0 146.059769 1893294.0 148.039032 6770.0 156.080582 45148.0 158.059296 6624.0 159.067825 43304.0 160.039581 24643.0 160.07547 63795.0 162.054077 17076.0 164.034103 28015.0 164.070206 16723.0 169.07547 5240.0 172.038605 128533.0 173.047379 5921.0 174.054642 324943.0 174.09082 92833.0 176.016403 3534.0 176.033905 111833.0 184.074982 12863.0 190.049393 168074.0 192.064682 5108.0 200.033096 86066.0 202.08548 27295.0 204.065247 10879.0 218.044342 232555.0 218.081665 5895.0 246.075455 1927816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117867 PEPMASS=247.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1LCPS5 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1 INCHI=InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3 INCHIAUX=FWYSBEAFFPBAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117867 SCANS=15433 53.039082 4693.0 55.01844 13843.0 55.054691 5974.0 59.049561 29540.0 65.039017 6721.0 67.054749 4114.0 68.997467 104995.0 71.013153 19322.0 73.064888 24578.0 77.541901 3209.0 79.054581 49040.0 81.033684 4996.0 82.381126 3850.0 91.054367 111601.0 102.046547 3499.0 103.054123 192916.0 104.265244 4595.0 105.06971 37906.0 107.049103 59288.0 115.053833 25288.0 117.069794 25937.0 119.049156 174269.0 120.056557 5949.0 128.061844 6416.0 129.070068 32561.0 130.078003 17510.0 131.049271 100375.0 131.085342 29894.0 133.028687 23101.0 133.064819 34081.0 133.239334 3193.0 141.069839 18099.0 142.077637 54504.0 143.048935 4220.0 143.085434 17938.0 144.056946 18085.0 145.064819 66231.0 145.101059 87132.0 147.043961 284955.0 148.051895 120353.0 149.060226 13026.0 151.039032 6019.0 152.062271 31345.0 153.070099 27768.0 155.085449 172702.0 157.064682 14940.0 157.101089 13685.0 158.072632 76119.0 159.006943 5780.0 159.044205 22009.0 159.080185 47358.0 160.051392 6932.0 161.060776 10773.0 163.03891 19375.0 165.069061 35864.0 165.225357 3878.0 166.077576 4732.0 167.085693 41241.0 168.057343 23823.0 169.064392 25748.0 170.072403 32852.0 171.044022 8022.0 171.080185 12220.0 171.535248 4310.0 172.051392 7038.0 173.060394 32765.0 173.095932 109116.0 175.03894 3492884.0 176.046692 930291.0 177.05484 55338.0 183.080307 109127.0 184.052933 4981.0 185.059418 81095.0 185.095917 27883.0 186.06723 100168.0 187.0392 21109.0 187.074982 36830.0 189.054398 125633.0 191.034332 6160.0 197.05986 53970.0 199.039429 29141.0 199.075012 7757.0 200.046448 40044.0 201.056091 46465.0 201.090836 105279.0 203.070984 14178.0 205.048492 6293.0 205.085846 13309.0 208.035873 7147.0 211.075211 282303.0 213.054474 473080.0 214.062271 529022.0 227.070068 53998.0 229.085785 1611443.0 247.096283 6341116.0 248.102646 3962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117868 PEPMASS=269.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1LCPS5 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1 INCHI=InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3 INCHIAUX=FWYSBEAFFPBAQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117868 SCANS=15434 66.735092 2941.0 72.297997 2297.0 79.865967 2559.0 84.959633 9720.0 85.387627 2185.0 92.364357 3609.0 104.271088 3422.0 105.069519 2419.0 109.492859 2066.0 135.044342 2332.0 156.313797 2258.0 173.343292 2317.0 222.160141 2199.0 246.166183 2404.0 269.078125 502851.0 287.089935 21287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117869 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117869 SCANS=15435 51.03175 3917.0 63.023602 434024.0 65.002861 261253.0 67.018547 7869.0 68.997864 8357.0 75.023811 4585.0 82.416183 3241.0 83.013634 46344.0 89.003113 64814.0 89.039558 12844.0 91.01886 202599.0 92.396553 4120.0 93.034607 8466.0 95.013832 3945.0 103.319794 3162.0 107.01387 407371.0 108.021988 3435.0 109.029633 17893.0 117.034576 50041.0 118.681671 3623.0 119.050697 6772.0 121.029694 8559.0 123.045219 79783.0 129.034851 4961.0 130.041794 12299.0 131.050278 27522.0 132.021744 94159.0 133.029587 1114425.0 134.03772 18027.0 135.008881 119908.0 135.045303 220901.0 141.034882 23430.0 143.050217 26270.0 145.029694 7396.0 145.066223 13016.0 148.016617 4485.0 149.024628 3725.0 151.003784 100854.0 152.062973 17668.0 153.019241 29642.0 153.031952 4387.0 154.042679 16334.0 155.050308 73712.0 156.058273 42967.0 157.029678 173241.0 157.065857 27630.0 158.036911 23771.0 159.045288 471930.0 161.024765 53057.0 167.0504 36330.0 168.058533 27852.0 169.029663 14141.0 169.06601 177455.0 171.045273 80133.0 172.886063 21639.0 173.024323 6061.0 173.061005 59774.0 176.011032 29902.0 179.050049 8487.0 180.058273 280636.0 181.066116 356570.0 182.037567 65112.0 183.045227 379506.0 184.051422 3674.0 185.060394 21818.0 186.690582 3662.0 187.077469 4265.0 189.057663 3997.0 195.045532 60778.0 196.053024 172046.0 197.060883 184496.0 198.032074 7975.0 199.040237 140649.0 200.04776 7323.0 200.88063 16618.0 201.055984 378526.0 203.034866 4591.0 208.053833 17456.0 210.032639 15020.0 211.040878 22619.0 212.046326 30062.0 213.055969 150243.0 223.040405 65907.0 224.048096 369382.0 225.055862 248831.0 227.035355 111151.0 239.035202 29076.0 240.042023 98228.0 241.050598 113211.0 252.042542 5136.0 267.029144 10036.0 267.890839 15846.0 268.036957 52545.0 269.045807 10163241.0 270.176086 3946.0 270.207825 14580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117870 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117870 SCANS=15436 63.023609 74955.0 65.002899 45464.0 66.740463 2785.0 67.018837 3044.0 76.54306 2369.0 83.013718 10372.0 89.003067 12974.0 91.01886 32378.0 92.374046 3071.0 101.516563 2671.0 107.013977 64435.0 110.62706 2439.0 113.357849 2683.0 117.034477 4741.0 121.030098 3469.0 123.045326 16087.0 128.164978 2962.0 131.0504 3479.0 132.021805 15543.0 132.387375 2349.0 133.029694 204654.0 135.008759 16300.0 135.045486 38704.0 151.004135 16295.0 153.019104 4635.0 155.049866 14208.0 156.058258 5823.0 157.029724 29379.0 159.045242 74640.0 161.024231 2769.0 167.051361 2454.0 168.057388 5074.0 169.065964 30670.0 171.045792 13086.0 172.885757 13035.0 173.060928 9916.0 176.012085 3460.0 180.05809 43346.0 181.066315 54232.0 182.037125 10896.0 183.045151 63761.0 185.060593 4138.0 195.045288 16047.0 196.05365 23285.0 197.060684 26170.0 199.040924 19367.0 200.879379 3285.0 201.056061 58357.0 211.383102 2659.0 211.948273 2740.0 213.055878 28436.0 223.040756 11047.0 224.047836 56666.0 224.428238 2787.0 225.056046 34755.0 227.03595 18928.0 239.0354 3731.0 239.231888 2428.0 240.042725 11653.0 241.050995 15292.0 268.03833 5633.0 269.045898 1763934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117871 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117871 SCANS=15437 50.452042 2671.0 52.813221 2743.0 55.018341 6067.0 65.038986 33548.0 67.018173 49588.0 68.997459 96127.0 69.033951 13293.0 73.951378 3218.0 81.033829 12842.0 84.959923 5075.0 89.038742 19194.0 91.054314 366368.0 95.012733 14752.0 95.048683 4359.0 97.028618 11919.0 103.054123 12393.0 104.283363 3373.0 105.0336 14059.0 105.069702 5249.0 107.049156 37406.0 109.028557 13766.0 109.186981 2974.0 111.007439 46662.0 111.484772 3207.0 115.054237 19376.0 117.03347 4041.0 117.069656 19950.0 119.049057 160798.0 119.084976 3730.0 121.028458 71988.0 127.039284 3879.0 128.06192 7595.0 129.069824 19965.0 131.049179 59715.0 131.085281 26700.0 133.028397 15754.0 133.064575 14386.0 134.037155 3775.0 135.043976 25304.0 137.023148 31734.0 141.069855 108229.0 144.057114 6457.0 145.028351 199359.0 145.064316 44517.0 147.043488 42729.0 147.080338 33327.0 149.023285 337325.0 150.031021 5902.0 152.062561 7554.0 153.018143 1060637.0 153.069656 17007.0 155.04892 21497.0 157.064209 12927.0 159.043945 148975.0 159.079849 37473.0 163.038757 7423.0 165.017822 94722.0 167.033737 5348.0 169.064621 197675.0 171.028778 4403.0 173.059418 52418.0 175.075485 26995.0 177.055069 4175.0 178.026627 6524.0 181.063904 6639.0 183.028488 22458.0 183.04422 25777.0 185.059326 20205.0 187.038406 43477.0 187.075027 90380.0 191.033539 6307.0 197.059586 217704.0 200.046997 33060.0 201.054016 39956.0 203.069595 3985.0 211.038727 12605.0 213.054352 24499.0 215.070007 811083.0 219.065033 16045.0 225.053955 72430.0 226.062012 12795.0 227.069717 14754.0 228.04126 14312.0 229.050293 7535.0 238.886703 3545.0 242.056686 19088.0 243.064835 552276.0 247.058594 7038.0 253.049194 311624.0 254.057968 3783.0 270.050446 3953.0 271.059692 5162391.0 285.329315 3365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117872 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117872 SCANS=15438 53.174809 2594.0 55.018379 4355.0 60.218071 2646.0 65.03907 18072.0 67.018356 29705.0 68.997498 65368.0 69.033813 4636.0 81.033913 3655.0 87.512466 3190.0 89.038773 11906.0 91.054382 233594.0 95.012848 6806.0 97.028152 3886.0 105.033546 6019.0 105.069969 3164.0 107.049004 24668.0 109.028374 12153.0 111.007683 26258.0 113.96373 3419.0 114.126427 2918.0 115.05426 6724.0 117.069641 12732.0 118.64492 2831.0 119.049133 84640.0 119.086128 3699.0 121.028473 40425.0 128.061966 6014.0 129.069885 12909.0 131.04924 39746.0 131.085342 16594.0 133.028458 11979.0 133.064804 5108.0 135.044312 9892.0 137.023132 16991.0 141.070038 66391.0 144.057037 5307.0 145.028427 118025.0 145.064484 29859.0 147.043915 15813.0 147.080246 18005.0 149.023315 217508.0 150.030655 5303.0 152.061676 4974.0 153.018204 637995.0 155.048889 4812.0 157.064072 3906.0 159.043991 95170.0 159.079559 21770.0 163.038666 3508.0 165.01828 58080.0 169.064682 126108.0 173.05925 26637.0 175.075653 21886.0 177.055084 3425.0 181.065613 3756.0 183.029785 20204.0 183.044876 17280.0 185.059937 6412.0 187.038345 22553.0 187.075607 50881.0 191.033295 5931.0 192.115646 3737.0 197.059509 139447.0 200.046646 16449.0 201.054642 18803.0 208.390854 4567.0 213.054062 19307.0 214.788422 3293.0 215.070099 492704.0 219.066772 9844.0 225.054092 38526.0 226.06192 4990.0 227.069656 11855.0 228.041519 3455.0 229.04924 6954.0 236.386383 4282.0 242.057953 10985.0 243.065018 322317.0 245.391388 3345.0 253.049255 164387.0 271.059845 3152435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117873 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117873 SCANS=15439 57.483849 2278.0 60.347359 2603.0 66.759033 3185.0 72.528267 2524.0 85.376106 2461.0 89.019653 2386.0 104.81839 2563.0 133.029938 2441.0 189.89801 2784.0 208.428909 11887.0 269.045715 68275.0 444.321136 2911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117874 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117874 SCANS=15440 50.420361 2453.0 72.024353 2600.0 74.450699 2551.0 79.491386 2902.0 80.092049 2857.0 126.19883 2670.0 200.800308 2751.0 209.826248 5122.0 269.045959 31811.0 378.665771 2695.0 446.690796 2923.0 554.858826 3344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117875 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=genistein CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117875 SCANS=15441 84.960297 2836.0 115.057671 1980.0 293.040955 38835.0 293.135895 10424.0 293.172333 9475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117876 PEPMASS=294.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1 INCHI=InChI=1S/C15H19NO5/c1-3-20-14(18)10-9-13(17)16-12-7-5-11(6-8-12)15(19)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=PJVGSYUSNOAJLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117876 SCANS=15442 53.03933 2851.0 55.01828 160952.0 65.038887 2274.0 73.028671 323956.0 75.472519 2658.0 77.394676 2285.0 87.561234 2501.0 87.928009 2184.0 91.038597 4627.0 92.049652 18606.0 94.065239 39843.0 101.023216 1201036.0 104.291977 2854.0 106.064667 3421.0 115.963707 3111.0 119.033546 22835.0 120.04425 71811.0 120.080788 17045.0 127.012108 10999.0 129.054398 636313.0 130.065109 10796.0 136.075592 2875.0 138.055237 23192.0 142.049133 3547.0 148.075272 82634.0 158.097229 3149.0 164.034271 4283.0 164.069916 21708.0 166.086349 20175.0 174.054596 6174.0 176.07019 119413.0 192.065414 27606.0 197.807999 2645.0 199.543701 2540.0 202.049438 25322.0 204.100296 3618.0 208.010941 2555.0 220.060455 6025.0 229.20343 3111.0 248.091217 246039.0 259.19693 2687.0 294.134979 3086.0 294.175507 3881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117877 PEPMASS=316.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1 INCHI=InChI=1S/C15H19NO5/c1-3-20-14(18)10-9-13(17)16-12-7-5-11(6-8-12)15(19)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=PJVGSYUSNOAJLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117877 SCANS=15443 50.13224 2202.0 60.542068 2515.0 60.952129 2085.0 61.151409 1841.0 67.113808 2033.0 79.257568 2090.0 100.247467 2395.0 110.229721 2165.0 114.815529 2306.0 130.833374 2360.0 153.359268 2327.0 198.034042 2512.0 249.985458 2229.0 316.114655 616758.0 320.314423 2458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117878 PEPMASS=292.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1 INCHI=InChI=1S/C15H19NO5/c1-3-20-14(18)10-9-13(17)16-12-7-5-11(6-8-12)15(19)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=PJVGSYUSNOAJLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117878 SCANS=15444 53.002861 12633.0 58.423691 2223.0 65.374382 2104.0 66.74942 2401.0 78.288902 2029.0 80.918793 2139.0 80.998077 10025.0 82.303864 2222.0 82.40728 3739.0 83.695908 2421.0 92.050346 4508.0 104.297256 3073.0 121.029457 23445.0 122.025002 9392.0 126.452759 2276.0 135.032379 36744.0 135.042679 2811.0 136.040405 15562.0 137.857513 2151.0 146.061035 23136.0 147.045334 2834.0 150.049881 2264.0 153.067017 2474.0 160.040131 3981.0 164.071701 143038.0 175.076584 12728.0 176.03537 11063.0 184.022247 2383.0 189.040329 2244.0 190.050934 37222.0 203.071625 16124.0 218.045517 10240.0 218.082108 65387.0 246.077118 356788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117879 PEPMASS=328.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1 INCHI=InChI=1S/C15H19NO5/c1-3-20-14(18)10-9-13(17)16-12-7-5-11(6-8-12)15(19)21-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=PJVGSYUSNOAJLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117879 SCANS=15445 61.988029 5289.0 64.920753 2700.0 66.755928 2351.0 67.071152 1940.0 85.241821 2297.0 87.487694 2328.0 92.396103 2435.0 99.139961 2625.0 104.306908 2418.0 112.998093 2947.0 148.759201 2324.0 164.071594 7858.0 191.946198 4447.0 218.08316 5226.0 246.0784 16209.0 268.073578 3748.0 270.07196 3591.0 353.538269 2570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117880 PEPMASS=451.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(4-chlorophenyl)methylthio]ethyl}[4-(2-1,2,3,4-tetrahydroisoquinolylmeth yl)phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C26H27ClN2OS/c27-25-11-7-21(8-12-25)19-31-16-14-28-26(30)23-9-5-20(6-10-23)17-29-15-13-22-3-1-2-4-24(22)18-29/h1-12H,13-19H2,(H,28,30) INCHIAUX=AZXGLTMPLAHQBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117880 SCANS=15446 50.015911 6299.0 51.02354 6575.0 52.817581 5436.0 55.01841 10004.0 61.010948 38348.0 62.015629 6461.0 63.02319 14763.0 65.038902 101087.0 66.04673 309974.0 67.054413 23879.0 68.025719 10219.0 69.72229 4952.0 73.950607 6390.0 74.00605 45374.0 77.038727 7222.0 79.049583 11049.0 79.054398 180899.0 80.04953 6921.0 83.584084 5709.0 88.021729 8569.0 89.038399 185043.0 90.04631 107750.0 91.054207 1807902.0 93.033096 9140.0 93.069504 11929.0 94.040977 12109.0 95.049103 14214.0 96.044449 7653.0 98.999489 42655.0 102.000748 7674.0 102.200211 7547.0 103.054062 219880.0 103.062119 11899.0 104.016052 9970.0 104.048561 8275.0 104.061363 22782.0 105.033348 166172.0 105.057747 7191.0 105.069733 504497.0 106.064941 8852405.0 107.049217 93504.0 109.064529 36607.0 115.054024 356104.0 116.049187 10629.0 116.061523 11089.0 117.057152 281887.0 117.069656 515429.0 118.0411 4838645.0 119.048973 1670501.0 119.058838 54350.0 119.073257 38079.0 119.085358 230226.0 122.018333 36872.0 122.035919 129150.0 123.026016 14968.0 124.653908 6416.0 125.01503 11766613.0 125.377823 9643.0 127.012032 256857.0 128.061569 7894.0 129.069885 49279.0 130.064911 1009571.0 130.076355 31663.0 131.048904 14012.0 131.072845 67690.0 132.080536 5512064.0 133.064575 34981.0 134.059753 3504143.0 134.09613 1391906.0 135.025909 95552.0 135.067093 48502.0 136.034256 8168.0 137.014816 67605.0 137.041641 14580.0 139.030472 261137.0 140.025833 80641.0 141.069153 8734.0 142.064865 164413.0 144.080688 86923.0 145.064377 118778.0 145.087799 63782.0 146.059814 121494.0 146.095978 10137.0 147.067276 13952.0 149.014404 12060.0 149.041702 28798.0 150.012604 14089.0 151.030548 27408.0 152.061996 10324.0 153.068558 7551.0 159.067612 25273.0 160.075241 315484.0 161.042023 9913.0 161.083572 31902.0 162.090988 1122861.0 163.056763 65386.0 165.069611 366506.0 166.042068 8813.0 166.077255 381116.0 167.084915 33095.0 168.986282 10209.0 172.074982 24563.0 175.085129 7807.0 176.05043 6679.0 177.036285 62102.0 177.068924 11859.0 178.077271 484388.0 179.085083 1517966.0 180.09288 677439.0 181.064148 11811.0 184.009766 9738.0 185.018066 28244.0 190.078339 11759.0 192.093643 12102.0 193.054947 371745.0 193.100311 86496.0 194.072205 9149.0 194.09343 9065.0 194.111252 7612.0 195.115952 9808.0 197.041504 8366.0 197.096344 9581.0 200.029037 14663.0 201.046692 32064.0 203.085098 7479.0 205.064133 37167.0 205.09996 31362.0 206.073334 44932.0 206.108063 8360.0 207.080963 53851.0 208.088074 44709.0 210.048386 20957.0 210.067352 22723.0 211.05719 24328.0 212.08284 37084.0 213.046371 74613.0 214.053482 59251.0 215.039963 12079.0 215.061722 207802.0 221.096329 154813.0 222.090744 2471653.0 223.095871 48417.0 229.04071 1046845.0 231.037537 11274.0 233.094238 7797.0 240.056732 9780.0 241.040436 156603.0 243.056931 81735.0 245.017349 90947.0 247.033737 94473.0 248.106506 9024.0 250.121811 663543.0 253.109253 38977.0 255.125595 12590.0 258.067169 662643.0 268.132446 368677.0 275.028137 41988.0 275.065796 42104.0 276.077637 710793.0 279.778534 6747.0 293.163788 31065.0 299.093719 31219.0 300.06015 30736.0 318.069733 64205.0 325.135498 10500.0 347.096466 25257.0 415.181458 8656.0 448.686188 11854.0 451.158936 17089706.0 453.650208 13228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117881 PEPMASS=473.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(4-chlorophenyl)methylthio]ethyl}[4-(2-1,2,3,4-tetrahydroisoquinolylmeth yl)phenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C26H27ClN2OS/c27-25-11-7-21(8-12-25)19-31-16-14-28-26(30)23-9-5-20(6-10-23)17-29-15-13-22-3-1-2-4-24(22)18-29/h1-12H,13-19H2,(H,28,30) INCHIAUX=AZXGLTMPLAHQBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117881 SCANS=15447 58.731232 2283.0 64.977577 2874.0 76.421638 3163.0 85.195763 2530.0 87.383041 2811.0 92.383659 3225.0 98.813347 2254.0 104.28949 4111.0 162.241119 2562.0 212.430969 4047.0 400.494049 2430.0 473.141174 379718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117882 PEPMASS=495.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(4-chlorophenyl)methylthio]ethyl}[4-(2-1,2,3,4-tetrahydroisoquinolylmeth yl)phenyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C26H27ClN2OS/c27-25-11-7-21(8-12-25)19-31-16-14-28-26(30)23-9-5-20(6-10-23)17-29-15-13-22-3-1-2-4-24(22)18-29/h1-12H,13-19H2,(H,28,30) INCHIAUX=AZXGLTMPLAHQBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117882 SCANS=15448 52.85685 2362.0 53.278839 2626.0 61.36018 2310.0 66.388474 2781.0 68.995422 3783.0 75.667343 2635.0 92.389427 3330.0 112.985138 4169.0 144.996216 2674.0 156.988342 53000.0 160.432602 2377.0 168.827591 2319.0 220.361603 2682.0 264.535126 3112.0 449.145752 12922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117883 PEPMASS=485.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(4-chlorophenyl)methylthio]ethyl}[4-(2-1,2,3,4-tetrahydroisoquinolylmeth yl)phenyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C26H27ClN2OS/c27-25-11-7-21(8-12-25)19-31-16-14-28-26(30)23-9-5-20(6-10-23)17-29-15-13-22-3-1-2-4-24(22)18-29/h1-12H,13-19H2,(H,28,30) INCHIAUX=AZXGLTMPLAHQBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117883 SCANS=15449 65.671227 2680.0 74.210747 2337.0 82.41893 2883.0 92.39991 2712.0 103.079071 2247.0 104.310341 3833.0 199.820541 2372.0 212.198151 3018.0 237.632431 2719.0 266.985199 2691.0 313.294556 2561.0 433.475159 2543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117884 PEPMASS=277.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-chlorophenoxy)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-1-4-11(5-2-9)19-8-14(18)12-6-3-10(16)7-13(12)17/h1-7,16-17H,8H2 INCHIAUX=DDBGVQHDFCGXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117884 SCANS=15450 62.272739 2827.0 63.392059 2428.0 65.03933 17588.0 67.0186 16717.0 75.827988 2295.0 77.039268 4771.0 79.018837 5952.0 80.026527 2642.0 82.411667 3542.0 91.018761 20445.0 92.390762 2679.0 93.034531 94642.0 94.269737 2471.0 95.050003 32896.0 98.149307 3487.0 109.029602 41988.0 121.029587 1266279.0 122.037392 487217.0 123.045227 48907.0 126.032753 3401.0 126.995697 211110.0 135.008743 57194.0 139.040253 4529.0 148.01709 25971.0 149.02449 619175.0 150.032364 342385.0 153.019806 19633.0 157.996994 2938.0 165.019135 12729.0 166.990524 30649.0 190.457138 3204.0 192.989655 11301.0 241.051147 5490.0 256.984833 2701.0 277.027374 1024397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117885 PEPMASS=279.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-chlorophenoxy)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-1-4-11(5-2-9)19-8-14(18)12-6-3-10(16)7-13(12)17/h1-7,16-17H,8H2 INCHIAUX=DDBGVQHDFCGXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117885 SCANS=15451 50.015598 2754.0 51.02351 16086.0 51.274799 2139.0 53.039108 36994.0 55.018242 9886.0 65.038818 5574.0 67.054649 69186.0 68.997742 5758.0 71.055077 2277.0 73.950577 2597.0 77.039093 3519.0 78.046722 3311.0 78.586868 2744.0 79.054649 3815.0 80.948196 10429.0 81.033798 12996.0 81.070061 3912.0 84.959869 3926.0 86.999733 21329.0 95.049217 232311.0 95.085403 2616.0 105.033112 6197.0 111.043991 5979.0 113.015297 70973.0 121.029312 2447.0 123.044006 1106753.0 129.010269 12829.0 133.028336 20802.0 134.036209 163624.0 137.0233 417639.0 139.00618 10623.0 141.010117 209709.0 143.587387 2847.0 149.023712 12633.0 151.03891 512317.0 152.046692 53000.0 152.067108 2588.0 166.990143 3624.0 169.005203 10659.0 174.354843 2389.0 197.059402 14272.0 198.069046 6217.0 219.057495 2790.0 226.062225 15684.0 233.036377 37001.0 236.104736 3344.0 250.122223 14377.0 261.031189 56804.0 279.041443 123583.0 279.120178 5639.0 279.155945 3982.0 279.193695 4974.0 279.230408 3841.0 286.442841 2875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117886 PEPMASS=555.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxyphenyl)-2-(4-chlorophenoxy)ethan-1-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-1-4-11(5-2-9)19-8-14(18)12-6-3-10(16)7-13(12)17/h1-7,16-17H,8H2 INCHIAUX=DDBGVQHDFCGXGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117886 SCANS=15452 50.117371 2372.0 68.346413 3192.0 104.300583 3919.0 107.82711 2595.0 114.762398 2745.0 118.668869 3026.0 121.029381 66424.0 122.037399 11847.0 123.045143 3216.0 126.995216 6451.0 149.024155 31244.0 149.531418 2502.0 150.03241 23081.0 277.027161 65992.0 402.092072 2966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117887 PEPMASS=203.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=20315-68-8 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c3c(c2c1)CCNC3 INCHI=InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3 INCHIAUX=QYMDEOQLJUUNOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117887 SCANS=15453 54.9053 2985.0 66.757683 3403.0 69.02417 4131.0 91.054138 3830.0 97.63237 3533.0 100.08429 3772.0 104.062286 3282.0 115.054314 13610.0 117.057404 3705.0 117.069801 7410.0 130.064743 25767.0 131.072754 424200.0 142.065063 28743.0 143.0728 588370.0 144.080231 41884.0 146.060181 6381.0 146.096054 16299.0 147.080826 7479.0 154.06543 8475.0 155.072952 24551.0 158.060257 17041.0 159.067657 2084689.0 160.075668 90783.0 161.082855 18161.0 171.067902 19351.0 172.075073 5398.0 173.083344 54707.0 173.499512 21331.0 174.091125 17515102.0 174.685974 19249.0 176.106339 30882.0 186.091034 112103.0 188.09494 5767.0 203.117523 839106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117888 PEPMASS=286.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl](2-aminophenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)c2ccccc2N)ccc1O INCHI=InChI=1S/C15H15N3O3/c1-21-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16/h2-9,19H,16H2,1H3,(H,18,20)/b17-9+ INCHIAUX=RXJQWJMVEMUUPA-RQZCQDPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117888 SCANS=15454 52.018681 9552.0 63.023258 7299.0 65.038986 1296503.0 76.031273 6862.0 91.041924 7035.0 92.049606 7324797.0 92.373329 7935.0 94.065338 11374.0 110.060387 113554.0 119.036499 9700.0 119.705063 25774.0 120.044388 46668292.0 120.384933 29604.0 130.029083 98292.0 135.030334 10512.0 137.022797 10572.0 138.05481 12793.0 150.055084 45010.0 151.050354 27707.0 165.10231 9974.0 167.081635 159305.0 180.101257 114163.0 183.067123 12411.0 193.133148 8605.0 211.063019 12878.0 239.057343 147747.0 254.080734 322965.0 286.118134 2331108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117889 PEPMASS=308.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl](2-aminophenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)c2ccccc2N)ccc1O INCHI=InChI=1S/C15H15N3O3/c1-21-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16/h2-9,19H,16H2,1H3,(H,18,20)/b17-9+ INCHIAUX=RXJQWJMVEMUUPA-RQZCQDPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117889 SCANS=15455 65.266121 2341.0 66.74131 2787.0 69.502167 2439.0 84.959679 3331.0 94.338226 2312.0 94.979477 2409.0 104.28273 2701.0 157.967941 2402.0 173.95015 2380.0 208.500549 2713.0 212.068619 2443.0 308.100189 984401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117890 PEPMASS=284.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl](2-aminophenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)c2ccccc2N)ccc1O INCHI=InChI=1S/C15H15N3O3/c1-21-14-8-10(6-7-13(14)19)9-17-18-15(20)11-4-2-3-5-12(11)16/h2-9,19H,16H2,1H3,(H,18,20)/b17-9+ INCHIAUX=RXJQWJMVEMUUPA-RQZCQDPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117890 SCANS=15456 53.934151 2624.0 77.717407 2169.0 82.41597 3854.0 82.421753 2455.0 91.788269 2174.0 105.021896 193644.0 108.021446 15313.0 117.045723 206815.0 118.68187 3085.0 121.02951 4494.0 123.044998 5366.0 133.016769 378637.0 134.024673 291402.0 135.03241 132317.0 135.056351 97006.0 148.040329 34676.0 149.044678 2853.0 150.04361 3923.0 150.055695 31965.0 196.165283 2259.0 206.982208 2400.0 213.951294 2497.0 217.120911 2842.0 269.080536 56832.0 284.103973 539584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117891 PEPMASS=403.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yloxy]butanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CC)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C21H19ClO6/c1-3-16(21(24)25-4-2)27-13-9-10-14-18(11-13)26-12-19(20(14)23)28-17-8-6-5-7-15(17)22/h5-12,16H,3-4H2,1-2H3 INCHIAUX=FHMPOSFSXFAVBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117891 SCANS=15457 50.015598 6687.0 50.281219 3199.0 51.02354 11136.0 52.0313 34134.0 54.215279 2877.0 55.018372 15283.0 56.25317 3043.0 59.049759 5512.0 65.038948 138096.0 66.733711 3867.0 68.99749 42281.0 71.963722 2878.0 73.065224 3384.0 78.046913 4673.0 81.033707 13783.0 82.041473 6149.0 86.999451 13847.0 87.044113 23668.0 92.02536 10886.0 92.366257 4062.0 93.033524 11387.0 93.730339 3090.0 98.999763 44986.0 104.271446 5436.0 105.033447 49773.0 106.041344 7168.0 108.020271 5645.0 109.883698 4065.0 110.035988 2939.0 111.044159 5699.0 115.05423 4525.0 118.041191 33909.0 121.028343 1350104.0 125.015121 21915.0 126.99456 33808.0 128.002686 5964.0 132.08107 7134.0 133.028168 21864.0 134.036118 134007.0 136.015137 4343.0 137.023209 200631.0 138.994385 17917.0 139.005234 3812.0 141.069855 27187.0 149.023407 23630.0 149.571228 2928.0 150.030746 4755.0 152.061951 18930.0 153.069839 3770.0 154.026291 30646.0 161.023514 6461.0 162.031021 125748.0 167.033707 938704.0 167.997116 18841.0 169.06456 24982.0 170.072769 17979.0 178.025757 32679.0 178.988922 48731.0 179.033905 52561.0 181.064362 35014.0 195.993317 3974.0 197.000397 11578.0 197.059326 88559.0 198.067841 34867.0 203.995926 3243.0 215.025955 17278.0 225.054596 89895.0 226.061691 37212.0 233.035446 30249.0 237.053772 33371.0 253.049042 379792.0 260.02298 15890.0 261.030243 35767.0 271.014862 30286.0 288.014648 5040.0 289.025665 2273190.0 291.022888 13569.0 301.026245 4357.0 329.056244 3837.0 375.062836 34630.0 382.147614 4552.0 403.093567 2906384.0 411.110199 5102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117892 PEPMASS=425.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yloxy]butanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(CC)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C21H19ClO6/c1-3-16(21(24)25-4-2)27-13-9-10-14-18(11-13)26-12-19(20(14)23)28-17-8-6-5-7-15(17)22/h5-12,16H,3-4H2,1-2H3 INCHIAUX=FHMPOSFSXFAVBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117892 SCANS=15458 52.14452 2434.0 56.965359 2809.0 60.779469 2788.0 61.129761 3402.0 90.458504 2719.0 90.976677 6654.0 92.372169 2718.0 100.116791 3280.0 136.203384 2551.0 162.661911 2793.0 214.415863 2978.0 220.933594 4354.0 288.921661 4766.0 297.327759 2661.0 309.043823 3063.0 322.927704 2746.0 346.604401 2793.0 425.075562 2719168.0 435.226013 3107.0 443.081421 2995.0 446.77536 3474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117893 PEPMASS=296.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+ INCHIAUX=CLBYJZSPPMBDDF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117893 SCANS=15459 55.01844 61423.0 60.68483 32210.0 65.038948 625184.0 65.737953 33752.0 66.046913 301297.0 68.04995 481457.0 69.717133 41447.0 78.034264 40283.0 79.018204 85905.0 79.054573 2275345.0 87.839859 34182.0 89.038872 132738.0 90.046822 156692.0 91.054497 456311.0 92.049622 1438425.0 92.401154 57197.0 94.041382 216640.0 94.065193 151191.0 95.049217 145570.0 102.046463 80918.0 103.054199 2200317.0 105.061852 68582.0 105.069939 1902150.0 106.065224 65875.0 107.049377 52583.0 108.044342 73713.0 109.064934 938737.0 110.060066 490924.0 111.044067 44494.0 115.053596 51602.0 117.057419 68140.0 118.041367 3664108.0 118.065117 1011684.0 119.049217 59410.0 120.044441 45756992.0 121.028419 8407689.0 121.036827 183218.0 121.064857 157191.0 133.064835 36546112.0 135.043915 55527.0 137.059845 1134851.0 145.052948 39732.0 146.060059 19978132.0 147.043915 1810350.0 158.010193 39057.0 160.075867 132347.0 161.059723 50839592.0 162.054886 6001853.0 185.447662 35713.0 188.070526 14284101.0 193.088287 292039.0 194.073471 83959.0 194.09642 67691.0 198.25119 37853.0 207.894241 220541.0 209.09613 151253.0 210.089951 45555.0 211.099136 62566.0 212.107315 49493.0 220.074432 36574.0 221.08374 1256217.0 222.068329 133285.0 222.091507 68702.0 226.122467 231763.0 234.374557 36458.0 236.106705 2999469.0 237.091293 523807.0 238.087723 38246.0 239.093719 378327.0 253.108444 40737.0 254.117172 2096810.0 255.100769 610907.0 266.081055 62927.0 272.2276 34059.0 278.117401 615611.0 296.127899 63853704.0 311.8974 41105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117894 PEPMASS=294.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+ INCHIAUX=CLBYJZSPPMBDDF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117894 SCANS=15460 69.622147 8981.0 90.034889 6351.0 93.034576 1360132.0 103.816856 6358.0 117.034248 81072.0 118.689362 8637.0 144.045685 43127.0 145.029617 164347.0 184.053024 29746.0 185.062729 9524.0 194.061951 9767.0 196.076706 307638.0 197.061264 12818.0 207.069946 11368.0 208.076935 121478.0 209.061462 22193.0 209.084488 48270.0 209.410156 14133.0 209.430573 24644.0 218.060715 41331.0 220.077042 43977.0 221.046982 74968.0 222.055161 133206.0 234.057037 68385.0 235.064163 29057.0 236.071732 445452.0 237.079559 2761882.0 238.06398 56100.0 245.04985 20101.0 246.056534 41414.0 249.043167 79541.0 250.086182 15766.0 252.103058 1136799.0 253.085037 12536.0 262.050812 42083.0 262.086945 64703.0 263.057526 79442.0 264.066681 22641534.0 278.082458 15912.0 279.090149 252431.0 294.11377 15828539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117895 PEPMASS=318.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+ INCHIAUX=CLBYJZSPPMBDDF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117895 SCANS=15461 55.174351 2252.0 66.762207 2276.0 78.293114 2124.0 98.690369 2166.0 117.894577 2457.0 127.212013 2363.0 256.023468 4164.0 317.600098 4494.0 318.109741 828606.0 336.117615 19024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117896 PEPMASS=340.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-13(20)19-16-8-6-15(7-9-16)18(21)12-5-14-3-10-17(22-2)11-4-14/h3-12H,1-2H3,(H,19,20)/b12-5+ INCHIAUX=CLBYJZSPPMBDDF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117896 SCANS=15462 50.21096 2152.0 62.566448 2440.0 73.955757 2103.0 80.562332 2254.0 92.410179 3044.0 93.034554 3452.0 96.348106 2553.0 119.59935 2256.0 163.55722 2646.0 212.321991 3257.0 223.340332 2808.0 236.071884 2432.0 237.079529 46619.0 252.103134 33062.0 261.140015 2678.0 264.06662 395981.0 279.089478 4260.0 294.113678 359644.0 323.635681 2518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117897 PEPMASS=354.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trichodesmine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117897 SCANS=15463 55.054901 5737.0 56.04995 4788.0 57.070339 52575.0 61.850491 3153.0 65.038933 5083.0 66.046753 8433.0 67.041992 295797.0 67.054443 47162.0 68.049789 171908.0 69.058029 12115.0 70.065262 9036.0 72.083504 3357.0 79.054482 64390.0 80.04969 207259.0 80.055054 8410.0 81.057518 23600.0 81.070023 27030.0 82.065353 127800.0 82.403679 4418.0 83.049294 309178.0 84.04467 4781.0 85.028267 4877.0 85.064949 86038.0 86.060112 23009.0 87.044167 5768.0 91.054329 52949.0 92.049583 5880.0 92.062088 30150.0 93.057388 85362.0 93.069878 100592.0 94.065163 782606.0 95.049347 41361.0 95.072952 483876.0 95.085388 23650.0 96.044487 9350.0 96.080803 135054.0 96.666283 4143.0 97.064957 4907.0 98.059647 7362.0 103.054329 32733.0 104.289673 4741.0 105.057327 8180.0 105.069878 61502.0 106.064972 141074.0 107.072937 36412.0 108.08065 97373.0 109.064903 26699.0 109.08857 8003.0 110.059868 45357.0 110.072594 8696.0 110.096237 29406.0 111.043282 3808.0 112.075317 6258.0 118.065292 30527.0 119.072838 8822.0 120.080704 2356660.0 121.088493 1714026.0 122.096268 931229.0 124.075546 8630.0 127.075287 30079.0 131.072754 4075.0 135.080017 7440.0 136.075409 26520.0 136.111938 44462.0 138.091232 391016.0 139.099014 276046.0 140.106689 142844.0 145.085968 21108.0 146.095718 42989.0 148.075806 4137.0 148.11145 21499.0 153.078232 76932.0 156.101807 128629.0 157.978394 3727.0 162.090866 4851.0 164.106857 398518.0 165.113541 6026.0 166.085968 19814.0 170.080902 23747.0 174.090607 8990.0 180.101562 274881.0 180.119675 8786.0 182.117432 100534.0 184.097794 7643.0 185.067673 39924.0 192.101761 22591.0 208.096542 306066.0 208.130844 57381.0 210.111847 73875.0 212.127747 66394.0 221.295532 4289.0 222.148468 2538830.0 223.119827 351088.0 223.138748 5821.0 224.127151 35655.0 225.412384 4270.0 228.123062 37679.0 240.122787 3802.0 240.157608 14897.0 250.143021 199903.0 252.123215 6296.0 265.166534 47750.0 266.174591 107116.0 266.312134 4003.0 270.132874 16029.0 282.16864 62060.0 308.185028 210438.0 326.195038 14481.0 336.179474 8501.0 352.471954 6481.0 354.190338 6758359.0 355.918793 7049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117898 PEPMASS=376.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trichodesmine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C18H27NO6/c1-10(2)13-15(20)25-12-6-8-19-7-5-11(14(12)19)9-24-16(21)18(4,23)17(13,3)22/h5,10,12-14,22-23H,6-9H2,1-4H3/t12-,13+,14-,17-,18+/m1/s1 INCHIAUX=SOODLZHDDSGRKL-FOOXYVKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117898 SCANS=15464 52.433151 2061.0 55.882801 2236.0 61.544659 2480.0 64.105721 2326.0 65.327347 2449.0 73.955307 2340.0 82.865158 2512.0 91.05426 2909.0 93.069809 2635.0 94.06517 5332.0 103.053391 2914.0 120.080688 261140.0 153.70224 2382.0 163.021118 2551.0 173.374924 2359.0 215.235641 2986.0 236.347107 2492.0 239.087952 3658.0 256.547089 2702.0 317.846375 3461.0 319.861755 4214.0 335.85611 11332.0 347.856842 4414.0 376.172394 1339707.0 376.248627 38907.0 393.859009 3060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117899 PEPMASS=383.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25) INCHIAUX=SAADZRJBOQGELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117899 SCANS=15465 62.346741 3612.0 70.946709 3201.0 74.023804 28290.0 75.044212 8031.0 78.046402 4373.0 79.054321 3356.0 91.054283 31529.0 102.087349 3210.0 103.054283 6125.0 104.308098 5191.0 106.041473 5261.0 108.056824 13527.0 115.053932 25114.0 117.069832 29335.0 118.065117 61084.0 121.065147 6777.0 123.080132 14155.0 130.064987 338199.0 132.080063 4241.0 135.043823 20184.0 136.05159 104526.0 142.064911 51132.0 143.07283 204997.0 144.080612 2250013.0 146.05986 92332.0 147.067703 15166.0 150.054321 7193.0 151.039108 26912.0 151.075287 22966.0 152.070602 6642.0 153.09079 5636.0 154.064865 135916.0 156.067749 6053.0 156.080978 5163.0 159.091522 19927.0 162.054398 4496.0 162.067581 5602.0 163.038345 13978.0 163.061829 6428.0 164.046524 6671.0 165.054184 22145.0 165.091034 4369.0 166.062241 592455.0 167.069931 43242.0 169.074753 31008.0 170.059143 5352.0 171.091446 185770.0 177.077835 14187.0 178.062729 77958.0 179.094208 4151.0 180.064636 7619.0 180.080612 8213.0 181.085678 797210.0 188.069962 15430.0 191.071396 13445.0 192.080231 23930.0 194.060486 25594.0 196.096359 83046.0 204.080399 158191.0 205.088242 21061.0 206.09613 74409.0 208.095825 4575.0 210.092331 5585.0 210.112839 4792.0 215.080719 43972.0 217.087799 29513.0 218.095703 57658.0 219.067001 58226.0 219.105682 3405.0 220.075363 143279.0 220.111847 6944.0 221.082748 17232.0 221.120728 4972.0 223.099197 4175.0 231.066772 5453.0 231.104065 6781.0 232.075272 249667.0 233.082947 62201.0 234.090851 263850.0 235.098755 57192.0 236.068893 8435.0 236.106827 55685.0 240.495132 3372.0 245.082565 6377.0 246.065277 3329.0 246.089493 29912.0 247.098587 1216113.0 248.070007 300411.0 248.106018 160116.0 248.129868 5261.0 249.077682 15252.0 249.11293 6592.0 250.085327 29510.0 251.093155 23725.0 252.100922 42926.0 254.10141 60942.0 260.105377 6622.0 261.079071 8009.0 262.053528 8816.0 262.085571 326849.0 263.093414 619063.0 264.066376 23788.0 264.100891 179715.0 265.072968 23777.0 265.104584 5221.0 266.080902 20436.0 266.11673 47253.0 275.094421 4196.0 276.101746 37302.0 277.10907 317815.0 278.082245 50143.0 278.116638 745398.0 279.088593 23849.0 279.124573 88980.0 280.0961 299760.0 281.435181 3497.0 290.117279 4023.0 292.095886 4353.0 293.103516 33913.0 294.11145 198747.0 295.120056 33692.0 296.12735 226849.0 308.126892 87738.0 309.134918 273889.0 310.142883 1725161.0 311.136078 11321.0 322.143097 8283.0 337.151794 5888.0 339.1698 26416.0 383.158936 1369328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117900 PEPMASS=381.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25) INCHIAUX=SAADZRJBOQGELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117900 SCANS=15466 72.008797 485608.0 73.974274 2854.0 82.7099 2810.0 83.223213 2739.0 87.287567 2760.0 92.050491 833000.0 92.444382 2487.0 104.314781 4249.0 107.554947 3083.0 109.02932 4229.0 116.050667 256357.0 120.171249 2968.0 123.009071 20210.0 123.045021 2897.0 124.017052 26400.0 136.017242 11135.0 136.041306 4692.0 137.024963 13101.0 138.032455 63932.0 139.040482 5474.0 141.045944 28539.0 142.066315 43666.0 151.040512 16866.0 153.05603 48313.0 154.054047 11942.0 156.069458 29962.0 167.061493 85686.0 168.069138 22251.0 169.077286 219699.0 171.160309 3670.0 180.988541 2956.0 213.066635 4730.0 216.080673 3052.0 217.077408 13733.0 218.061478 4839.0 220.076843 5564.0 224.070953 3110.0 230.083038 4001.0 232.078812 4612.0 234.056107 19650.0 235.063553 3697.0 237.079971 15536.0 246.056076 63803.0 247.063721 51359.0 247.088943 4548.0 248.072021 46434.0 249.079987 12187.0 250.050766 5620.0 250.088318 4570.0 252.065536 14049.0 252.091705 23745.0 259.06369 16645.0 260.07135 44704.0 261.076691 3376.0 262.051422 16208.0 262.087006 6594.0 263.058685 79445.0 263.088348 3743.0 264.066772 23231.0 264.097839 4997.0 265.074768 94849.0 274.07901 13161.0 275.057526 85095.0 275.083344 222732.0 276.090851 179253.0 277.070862 3235.0 277.098694 24269.0 278.082672 71525.0 280.098206 60942.0 289.063721 11133.0 289.098083 14270.0 290.07489 32988.0 290.107605 29799.0 291.078278 61553.0 291.114563 42969.0 292.086365 33872.0 293.1073 14716.0 303.114563 4877.0 305.094086 33278.0 305.127197 28272.0 307.109406 63380.0 308.129883 35773.0 319.113892 3655.0 320.127808 31207.0 321.12619 4461.0 322.132416 6295.0 335.14032 152131.0 337.156067 647469.0 381.14566 265169.0 381.202087 6443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117901 PEPMASS=405.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25) INCHIAUX=SAADZRJBOQGELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117901 SCANS=15467 50.647129 2756.0 52.312 2227.0 76.338364 2378.0 93.368782 2390.0 96.005577 27227.0 101.473381 2244.0 102.054947 10814.0 108.581886 2616.0 129.285828 2225.0 135.079941 3259.0 136.224304 2779.0 144.080734 2632.0 157.993866 3225.0 179.83522 2616.0 258.437317 2348.0 286.833832 2541.0 320.99173 2767.0 332.124939 412530.0 350.135071 11147.0 357.541321 2724.0 373.150787 12921.0 387.227142 4067.0 405.142059 8994.0 405.237701 10782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117902 PEPMASS=427.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-8-11(9-17(27-2)20(16)28-3)18-19-13(10-15(23-18)21(24)25)12-6-4-5-7-14(12)22-19/h4-9,15,18,22-23H,10H2,1-3H3,(H,24,25) INCHIAUX=SAADZRJBOQGELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117902 SCANS=15468 60.641479 2311.0 60.980709 2352.0 65.892487 2478.0 66.755997 2959.0 72.008949 3299.0 79.510208 2677.0 92.050713 5017.0 124.277023 2506.0 131.15712 2514.0 136.236481 3069.0 151.540894 2554.0 191.940231 2453.0 337.156677 3391.0 381.145203 12389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117903 PEPMASS=414.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-{[4-(2-oxo-2-piperidylethyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-6-7-21-20(15-19)18(14-23(28)30-21)16-24-10-12-25(13-11-24)17-22(27)26-8-4-3-5-9-26/h6-7,14-15H,2-5,8-13,16-17H2,1H3 INCHIAUX=XLXGHNJJANFITF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117903 SCANS=15469 55.042019 34066.0 56.049931 1092564.0 57.05769 36832.0 58.065552 417667.0 65.697571 4570.0 68.049767 67731.0 69.045082 57038.0 69.057549 4120.0 70.065437 3384454.0 72.08107 800922.0 72.084679 12470.0 78.446892 4191.0 79.831146 4144.0 80.049767 35429.0 81.044762 24790.0 82.052727 531828.0 82.064934 74461.0 83.060501 106847.0 84.080978 65409.0 85.076134 67051.0 86.096397 26535.0 91.054497 6873.0 95.060097 7313.0 96.068199 151033.0 97.075996 12456073.0 97.323334 4758.0 98.083763 1514232.0 98.096008 82907.0 98.232567 4671.0 99.091583 91058.0 111.091591 96965.0 112.09951 34612.0 117.069366 6522.0 119.048927 7085.0 131.049347 8232.0 133.064255 38837.0 145.064774 41742.0 147.043793 117231.0 147.07988 6951.0 148.05127 8807.0 159.043655 5137.0 159.079742 8069.0 160.07518 6595.0 161.059586 43848.0 161.095978 6148.0 163.075378 5518.0 169.132736 22729.0 171.067841 7940.0 172.075043 26099.0 173.05925 8127.0 173.095779 7143.0 174.05397 6416.0 175.038879 24473.0 175.075119 175481.0 176.046921 33456.0 184.075699 8435.0 186.030472 57676.0 186.091309 23232.0 187.039566 6072.0 187.059769 5987.0 188.068954 32644.0 189.055725 5696.0 189.090591 56415.0 191.069824 7732.0 200.071625 7002.0 201.075699 9673.0 202.047638 8911.0 202.085648 22026.0 203.070175 103621.0 204.078003 8472.0 212.072205 7334.0 214.049774 5264.0 216.064774 24171.0 216.101456 231761.0 217.086166 53629.0 227.069397 5335.0 228.064911 22614.0 229.071671 63496.0 230.080353 93545.0 230.117325 54679.0 242.080612 26129.0 243.08783 5428.0 244.096268 253940.0 244.121094 10175.0 246.112518 18671.0 256.096924 100274.0 257.091919 28834.0 258.111847 426930.0 270.111664 23664.0 272.115753 17476.0 273.125305 6042.0 273.159454 25664.0 283.143707 7336.0 286.130737 113911.0 299.140686 9315.0 301.15387 2833140.0 364.759033 6677.0 414.237671 9342393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117904 PEPMASS=436.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-{[4-(2-oxo-2-piperidylethyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C23H31N3O4/c1-2-29-19-6-7-21-20(15-19)18(14-23(28)30-21)16-24-10-12-25(13-11-24)17-22(27)26-8-4-3-5-9-26/h6-7,14-15H,2-5,8-13,16-17H2,1H3 INCHIAUX=XLXGHNJJANFITF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117904 SCANS=15470 78.231216 2668.0 82.403374 3065.0 115.189087 2306.0 146.820511 2411.0 157.982407 2858.0 197.79924 2400.0 232.141617 15094.0 275.69046 2665.0 338.853241 2577.0 436.21994 1321990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117905 PEPMASS=252.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-benzamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccccc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H13NO2/c18-16(17-14-7-2-1-3-8-14)13-10-12-6-4-5-9-15(12)19-11-13/h1-10H,11H2,(H,17,18) INCHIAUX=CAPXGPFLQGCKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117905 SCANS=15471 50.016079 3320.0 51.15189 2793.0 53.039051 20647.0 55.380131 2834.0 65.039146 6619.0 65.08252 2741.0 68.997681 3007.0 71.764 2612.0 77.039101 4860.0 79.054626 33665.0 89.038971 3812.0 91.054207 15128.0 92.049568 91506.0 93.057587 6025.0 94.065353 35450.0 95.049171 11814.0 98.984253 5051.0 103.05423 230491.0 104.049568 19975.0 105.069847 65119.0 106.057228 3736.0 106.065117 106107.0 107.040863 5764.0 107.049156 179829.0 107.970467 2914.0 115.05426 935957.0 118.065178 5107.0 120.044548 104069.0 121.028236 3357.0 128.048904 22488.0 130.06514 244168.0 131.049179 749583.0 132.044281 63014.0 133.064835 77284.0 146.059952 250275.0 146.073486 6001.0 147.043472 3361.0 156.081161 3230.0 158.060074 581201.0 159.044083 1934807.0 176.071091 11862.0 177.05455 66422.0 178.077469 12778.0 179.086243 23451.0 180.08078 4016.0 181.064606 20834.0 189.070831 9430.0 191.072784 12886.0 198.091248 137387.0 199.086212 5950.0 204.080475 6865.0 205.089279 6391.0 206.096298 83228.0 209.08284 33786.0 210.090927 6381.0 216.080521 25168.0 217.087799 3855.0 218.072189 13077.0 219.067444 23439.0 219.102615 3663.0 222.088425 3472.0 224.106995 69361.0 233.083237 40839.0 234.091064 269157.0 252.101685 1344896.0 267.026306 2896.0 268.341675 3551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117906 PEPMASS=250.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-benzamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccccc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H13NO2/c18-16(17-14-7-2-1-3-8-14)13-10-12-6-4-5-9-15(12)19-11-13/h1-10H,11H2,(H,17,18) INCHIAUX=CAPXGPFLQGCKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117906 SCANS=15472 61.133301 2848.0 61.137119 2992.0 66.034653 4556.0 73.966911 3077.0 82.414284 3440.0 82.687408 2588.0 86.928917 3173.0 92.050583 113628.0 92.39624 4395.0 93.034554 11086.0 102.047974 3093.0 103.055443 18771.0 104.305817 3025.0 113.989052 4200.0 116.050423 4094.0 117.034599 65497.0 119.050056 21970.0 130.04245 114594.0 131.050293 3600939.0 131.444626 4697.0 144.046066 26779.0 145.029816 17205.0 147.045471 29751.0 156.62059 2991.0 166.424652 3369.0 175.040405 6123.0 206.096817 5764.0 222.091949 4321.0 250.087631 1028958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117907 PEPMASS=286.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-benzamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccccc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H13NO2/c18-16(17-14-7-2-1-3-8-14)13-10-12-6-4-5-9-15(12)19-11-13/h1-10H,11H2,(H,17,18) INCHIAUX=CAPXGPFLQGCKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117907 SCANS=15473 62.660309 2015.0 80.873199 2228.0 82.401711 2009.0 92.392853 2992.0 118.677383 2116.0 131.050217 12119.0 181.897537 4790.0 183.913773 3128.0 186.09433 2273.0 206.38562 2111.0 211.282166 2527.0 211.301392 2373.0 224.215149 2532.0 250.087906 3852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117908 PEPMASS=361.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-3-hydroxy-5,7-dimethoxychroman-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2=O INCHI=InChI=1S/C19H20O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,18-19,21H,1-4H3 INCHIAUX=LLNVRFWIUJTITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117908 SCANS=15474 53.038879 3821.0 65.038933 13221.0 66.046677 5750.0 67.054367 3605.0 68.025787 3051.0 79.054222 14337.0 80.026077 2950.0 80.062172 15577.0 82.403572 3305.0 90.046539 3215.0 91.054161 86952.0 93.033333 5952.0 93.069733 5911.0 95.048981 16519.0 97.064873 3268.0 105.033119 6819.0 106.040939 12005.0 107.048988 143381.0 108.05677 124117.0 109.064667 17306.0 109.505409 3050.0 111.043663 7265.0 117.472603 3648.0 118.041069 6634.0 118.494324 2940.0 119.048897 6262.0 121.028412 5875.0 121.064583 41096.0 122.035797 3276.0 123.04377 11895.0 123.080101 26907.0 124.05188 11764.0 125.05957 15398.0 135.043671 55721.0 136.051697 146599.0 137.059494 59716.0 138.030762 25599.0 139.075104 16783.0 147.043884 11972.0 148.051605 13254.0 149.023193 26892.0 151.075073 2513319.0 155.069489 42706.0 163.038528 13626.0 163.075638 5192.0 164.046265 112909.0 165.054031 6011.0 166.026047 19409.0 167.069794 20327.0 168.041428 6622.0 169.180115 2846.0 176.045807 23144.0 179.069641 96106.0 180.041061 20115.0 181.049088 543934.0 184.036224 30402.0 192.041214 12448.0 195.064713 19520.0 197.059189 5096.0 199.059555 4952.0 207.064651 253258.0 211.074631 6026.0 213.090057 6680.0 223.058899 32006.0 229.086411 16097.0 239.069595 4349.0 241.084732 23041.0 243.101212 5317.0 255.063705 5643.0 257.080475 15938.0 269.080017 96864.0 271.095184 6909.0 284.10379 63000.0 285.075012 49130.0 287.12677 193966.0 299.090851 40278.0 300.098938 35678.0 301.106598 16704.0 314.115448 22108.0 315.121613 546977.0 327.085968 11908.0 343.116638 207868.0 361.126892 173466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117909 PEPMASS=383.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-3-hydroxy-5,7-dimethoxychroman-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2=O INCHI=InChI=1S/C19H20O7/c1-22-11-8-14(25-4)16-15(9-11)26-19(18(21)17(16)20)10-5-6-12(23-2)13(7-10)24-3/h5-9,18-19,21H,1-4H3 INCHIAUX=LLNVRFWIUJTITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117909 SCANS=15475 55.110168 2554.0 104.292183 2967.0 106.748833 2750.0 136.219727 2803.0 168.963913 5635.0 203.031036 93878.0 210.935364 3183.0 217.895126 2544.0 243.760315 3031.0 334.001129 2604.0 365.098022 14091.0 368.08197 3500.0 383.109009 1489047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117910 PEPMASS=266.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GNF-Pf-4325 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2NCC(O)C2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3 INCHIAUX=YKJYKKNCCRKFSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117910 SCANS=15476 51.023651 4203.0 55.018341 7315.0 56.049969 58710.0 57.034111 4756.0 60.04483 346325.0 65.039009 5001.0 67.04187 6424.0 68.049843 34751.0 70.065483 139611.0 70.069862 5330.0 72.044601 34576.0 77.039322 5955.0 78.046494 30529.0 80.049782 41245.0 81.033722 7198.0 82.37645 4607.0 84.044617 61864.0 91.054314 247301.0 91.060852 8048.0 93.07016 31139.0 95.049232 14360.0 98.060051 170678.0 102.054817 8125.0 103.05426 18300.0 105.069923 22896.0 106.041153 17692.0 107.04895 30555.0 109.064621 18575.0 115.054092 24193.0 116.062607 5466.0 117.069923 19011.0 118.065033 41027.0 119.049042 23281.0 119.085487 22595.0 120.719711 8205.0 121.064743 8483440.0 121.411217 7045.0 126.054947 3880.0 128.06221 21802.0 129.069504 23364.0 130.041565 16906.0 130.064896 7719.0 131.072769 42852.0 131.084198 6493.0 132.04483 5324.0 132.056686 23402.0 133.064468 27648.0 133.101074 3380.0 134.060287 27807.0 135.068573 7854.0 135.079773 50690.0 141.069244 7535.0 144.056931 300981.0 145.064743 367699.0 145.088303 29564.0 146.060303 5161.0 146.072632 23042.0 147.067703 80184.0 147.080353 290445.0 148.074875 6510.0 149.083527 32369.0 149.096115 72798.0 150.09137 136350.0 151.075317 5802.0 155.059906 4919.0 156.057709 4850.0 156.08075 20490.0 157.088806 48083.0 158.05983 17906.0 159.080353 348030.0 160.076065 40686.0 160.08905 4867.0 161.096008 114114.0 162.091248 64264.0 163.075653 26749.0 163.099442 37968.0 171.065781 6902.0 171.080566 128483.0 172.075623 5849.0 173.08342 154243.0 174.067657 15110.0 175.099777 7860.0 176.106628 14627.0 177.090775 38112.0 186.091614 29147.0 188.106842 454483.0 189.090897 58964.0 191.093506 16213.0 206.117432 1427143.0 224.127747 67690.0 266.138336 5574396.0 267.269836 4702.0 284.239197 3577.0 288.668457 4261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117911 PEPMASS=288.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GNF-Pf-4325 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2NCC(O)C2OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3 INCHIAUX=YKJYKKNCCRKFSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117911 SCANS=15477 52.985989 2270.0 59.57756 2192.0 63.906319 1996.0 65.895607 2303.0 68.243233 2035.0 68.889313 1861.0 76.715187 2145.0 82.377136 2659.0 90.29525 2078.0 104.258469 2823.0 108.060112 2304.0 170.956863 2603.0 185.348297 2479.0 248.748428 2629.0 264.939941 2906.0 284.425446 2034.0 288.120544 132139.0 288.157501 4494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117912 PEPMASS=266.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL358188 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CC2NCC(O)C2OC(C)=O)c1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=JPQPWCGQXFYELU-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117912 SCANS=15478 51.023819 3469.0 55.018379 4896.0 56.049969 64492.0 60.044861 400389.0 61.876308 3720.0 66.744553 4040.0 67.042038 3295.0 68.049843 44639.0 69.034042 4076.0 70.065536 156706.0 72.044533 36182.0 77.039124 5788.0 78.046806 22382.0 79.054779 6399.0 80.049744 46149.0 81.033836 13961.0 84.044762 56904.0 91.054382 257604.0 93.070221 33520.0 95.0494 8507.0 98.06015 217755.0 102.054893 14354.0 103.054047 15943.0 105.069687 26121.0 106.041183 15841.0 107.049133 31295.0 108.057152 4800.0 109.064667 23243.0 115.054459 25642.0 116.062668 4095.0 117.069992 22204.0 118.065086 53835.0 119.049316 20065.0 119.085503 22071.0 120.721222 7717.0 121.064827 9275128.0 121.409843 12988.0 123.080177 5443.0 128.061966 18642.0 129.069443 25634.0 130.04097 13086.0 130.064957 6953.0 131.072876 39149.0 131.084259 10638.0 132.045563 6563.0 132.056915 26604.0 133.06546 35141.0 134.060104 28516.0 135.069 8157.0 135.080185 61415.0 141.069977 6210.0 144.056992 308778.0 145.064804 391707.0 145.088272 36636.0 146.060364 6995.0 146.072525 32495.0 147.067749 77911.0 147.080444 333965.0 148.075912 16512.0 149.083511 31651.0 149.096313 68280.0 150.091431 131992.0 151.076218 6122.0 155.060043 4201.0 156.056839 7045.0 156.081116 29242.0 157.088562 52963.0 158.059555 15239.0 159.080399 409417.0 160.075531 36658.0 161.096008 127128.0 162.091125 70667.0 163.075089 25356.0 163.098526 34572.0 170.651718 3575.0 171.08049 139005.0 171.495758 4181.0 172.076065 18313.0 173.083633 149303.0 174.068298 7422.0 175.099365 16210.0 176.107193 15291.0 177.091324 33296.0 186.091675 29531.0 188.106903 526857.0 189.09082 55800.0 191.093704 15476.0 206.117523 1510886.0 224.127777 79263.0 251.115204 4965.0 260.607422 3557.0 265.021027 4011.0 266.138519 6082289.0 267.265869 3941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117913 PEPMASS=288.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL358188 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CC2NCC(O)C2OC(C)=O)c1 INCHI=InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-4-3-5-11(6-10)18-2/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1 INCHIAUX=JPQPWCGQXFYELU-RDBSUJKOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117913 SCANS=15479 64.091003 2199.0 96.073402 2152.0 225.419785 2193.0 230.18985 2082.0 287.92276 2506.0 288.12027 130595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117914 PEPMASS=271.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-fluorophenyl)-3-hydroxy-7-methylchromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(=O)c(O)c(-c3ccc(F)cc3)oc2c1 INCHI=InChI=1S/C16H11FO3/c1-9-2-7-12-13(8-9)20-16(15(19)14(12)18)10-3-5-11(17)6-4-10/h2-8,19H,1H3 INCHIAUX=BKDAOYAYNINOED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117914 SCANS=15480 51.023472 18593.0 55.01836 5594.0 60.296211 2662.0 65.038933 29087.0 67.054527 10618.0 71.029503 15131.0 73.743011 2827.0 79.018097 4559.0 79.054398 14641.0 88.020432 2759.0 91.054237 119438.0 103.054176 5896.0 107.029129 24294.0 107.048393 21052.0 109.044739 22031.0 109.064499 16776.0 113.039368 5379.0 119.049049 335098.0 119.058632 14738.0 123.023933 606275.0 135.024063 14973.0 135.043823 264427.0 147.043884 160210.0 151.018372 5397.0 152.061234 21584.0 159.060837 15226.0 163.019348 5632.0 165.054153 20050.0 165.069611 17287.0 166.077606 4444.0 166.366653 3029.0 167.084946 34620.0 172.068237 10469.0 176.061401 21675.0 177.069305 44777.0 178.078201 6498.0 179.085541 11445.0 183.059998 28279.0 184.067932 25737.0 187.091782 10355.0 195.079773 27194.0 196.068069 76204.0 197.075958 144364.0 199.055481 13869.0 200.062546 56928.0 212.063614 6118.0 215.08551 34693.0 223.074524 15158.0 225.070206 24150.0 228.056595 14282.0 242.0728 23419.0 251.069427 24282.0 253.06546 49778.0 255.044113 17989.0 256.052063 15778.0 270.065186 10872.0 271.075897 3623486.0 272.240326 3587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117915 PEPMASS=310.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methoxy-3-methylphenyl)-N-(2-oxochromen-6-yl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cccc1C(=O)Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C18H15NO4/c1-11-4-3-5-14(17(11)22-2)18(21)19-13-7-8-15-12(10-13)6-9-16(20)23-15/h3-10H,1-2H3,(H,19,21) INCHIAUX=IWJVSDJWYNJZEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117915 SCANS=15481 50.474461 3193.0 53.039162 7780.0 55.018471 3305.0 56.83009 3425.0 65.038986 115306.0 67.054733 35950.0 78.046661 16270.0 79.054543 6030.0 82.395111 3557.0 82.972023 3531.0 90.421913 3349.0 91.054413 1509865.0 93.033653 140307.0 93.069977 251288.0 93.076782 7054.0 95.049141 20577.0 104.280861 4016.0 105.033783 20857.0 106.041313 87447.0 106.065018 15637.0 107.049103 33207.0 108.056824 14639.0 109.064903 81903.0 112.424477 3027.0 116.049088 3493.0 117.033623 12489.0 119.049202 174042.0 119.060089 34168.0 119.068787 4225.0 119.475143 4262.0 121.064774 140701.0 124.051811 61095.0 127.64225 4185.0 132.04451 14184.0 132.080185 4198.0 133.028076 4272.0 133.052246 4412.0 134.036209 231089.0 134.060059 57858.0 135.043884 60250.0 137.059921 7472.0 148.052002 39304.0 149.059692 7999947.0 150.0634 5862.0 151.039322 30601.0 152.046692 211884.0 152.060638 7061.0 160.039429 17846.0 161.047241 125599.0 162.054901 1135934.0 163.038635 22755.0 181.085846 313584.0 188.034332 129439.0 221.082169 4281.0 222.090149 5371.0 224.07106 4373.0 250.086075 96842.0 251.069427 47019.0 252.064713 70863.0 263.904297 6836.0 266.080994 142455.0 267.088226 32959.0 277.072998 7762.0 278.081482 37983.0 280.058289 28257.0 286.924591 4435.0 292.096222 14787.0 294.0755 96344.0 295.083649 207569.0 310.106934 2167437.0 328.029663 3525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117916 PEPMASS=308.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methoxy-3-methylphenyl)-N-(2-oxochromen-6-yl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cccc1C(=O)Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C18H15NO4/c1-11-4-3-5-14(17(11)22-2)18(21)19-13-7-8-15-12(10-13)6-9-16(20)23-15/h3-10H,1-2H3,(H,19,21) INCHIAUX=IWJVSDJWYNJZEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117916 SCANS=15482 58.881889 2285.0 60.57597 2189.0 67.019501 2080.0 82.40963 2526.0 106.042587 17130.0 117.034737 17904.0 119.049911 4712.0 132.045425 2584.0 133.029266 4262.0 136.224991 2978.0 137.182693 2149.0 138.032455 21782.0 142.030457 18231.0 158.024826 180746.0 160.040482 82881.0 181.897705 5194.0 186.019897 94972.0 191.905746 2723.0 264.066498 9747.0 267.991119 3035.0 280.09848 3007.0 292.061401 39715.0 308.093048 512605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117917 PEPMASS=332.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methoxy-3-methylphenyl)-N-(2-oxochromen-6-yl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cccc1C(=O)Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C18H15NO4/c1-11-4-3-5-14(17(11)22-2)18(21)19-13-7-8-15-12(10-13)6-9-16(20)23-15/h3-10H,1-2H3,(H,19,21) INCHIAUX=IWJVSDJWYNJZEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117917 SCANS=15483 66.413368 2161.0 72.235023 2723.0 145.785095 2604.0 160.778748 2186.0 195.079681 2348.0 258.374878 2253.0 266.969849 2493.0 291.927246 2574.0 329.413605 2747.0 332.089417 48552.0 332.132111 4559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117918 PEPMASS=344.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methoxy-3-methylphenyl)-N-(2-oxochromen-6-yl)carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(C)cccc1C(=O)Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C18H15NO4/c1-11-4-3-5-14(17(11)22-2)18(21)19-13-7-8-15-12(10-13)6-9-16(20)23-15/h3-10H,1-2H3,(H,19,21) INCHIAUX=IWJVSDJWYNJZEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117918 SCANS=15484 53.899071 2205.0 73.95681 2533.0 77.78759 2177.0 81.365303 2182.0 82.404007 2492.0 118.656914 2334.0 120.973633 2188.0 158.023621 2135.0 165.999664 2268.0 174.855957 2186.0 204.301727 2395.0 208.963821 8588.0 308.092499 9497.0 343.983826 2956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117919 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117919 SCANS=15485 52.01889 542741.0 55.15316 269490.0 59.423359 254507.0 65.679077 233507.0 67.029839 2295733.0 73.943199 291376.0 82.388382 280570.0 94.040512 22919666.0 99.329292 254312.0 121.051163 236457312.0 128.207291 285447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117920 PEPMASS=119.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117920 SCANS=15486 55.941212 87307.0 57.402359 97215.0 65.014099 1621506.0 65.752487 94587.0 66.745537 97270.0 67.029778 488320.0 68.024902 483109.0 90.009804 151562.0 92.025337 3683388.0 92.379921 95563.0 119.036308 73215056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117921 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117921 SCANS=15487 52.018799 18974.0 55.221951 2722.0 67.029472 119560.0 67.897842 3003.0 73.94194 2897.0 77.013657 2852.0 79.485519 2726.0 94.040123 1159354.0 100.504677 6402.0 112.050262 4906.0 120.708702 3465.0 121.050926 11139260.0 121.394073 4126.0 121.401772 3339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117922 PEPMASS=119.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117922 SCANS=15488 61.863312 2121.0 65.014137 182472.0 67.029877 59335.0 68.025002 33871.0 78.588921 2433.0 90.009857 25714.0 90.149803 2256.0 92.025391 401747.0 92.374367 3022.0 101.924263 21287.0 118.92585 30699.0 119.036484 7247730.0 119.1306 4801.0 119.333641 3037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117923 PEPMASS=143.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117923 SCANS=15489 50.316059 3126.0 55.935249 3811.0 56.94286 33600.0 57.943329 19538.0 66.737007 4243.0 67.174721 3356.0 72.937729 34675.0 73.938141 23571.0 87.838043 3295.0 90.948082 13506.0 91.420197 3691.0 91.948433 6696.0 104.278137 4566.0 110.233521 3653.0 113.964157 6636.0 114.965347 22513.0 118.646973 4137.0 118.967422 18560.0 120.023819 15477.0 132.500931 3409.0 143.031784 6243.0 157.95784 3996.0 249.771561 5024.0 285.416412 4147.0 299.095032 4795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117924 PEPMASS=646.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=aconitine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14 INCHI=InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26-,27+,28-,29+,31+,32-,33+,34-/m1/s1 INCHIAUX=XFSBVAOIAHNAPC-HLBYDYOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117924 SCANS=15490 50.015751 36144.0 51.02364 7655.0 53.002689 10664.0 53.036289 8451.0 53.039051 91040.0 53.34901 7775.0 53.351589 7138.0 53.396358 5488.0 55.018341 115033.0 55.054859 12150.0 56.049992 212771.0 58.065639 1302202.0 59.049671 82512.0 60.044922 7278.0 61.02877 9907.0 65.03904 32863.0 67.054649 110476.0 68.049919 32294.0 68.997589 13232.0 69.010078 5599.0 69.033974 37826.0 70.065582 44831.0 71.013268 5463.0 71.049561 210801.0 72.036301 4936.0 72.081131 155552.0 72.085442 7876.0 74.060257 8676.0 75.044434 412729.0 77.038757 163770.0 77.043823 5975.0 79.05455 289612.0 80.049828 55865.0 81.028633 11052.0 81.033737 176677.0 81.057533 9389.0 81.070198 161542.0 82.065407 162162.0 82.070572 11529.0 82.393089 6077.0 83.049469 14983.0 84.044548 7464.0 84.081093 145132.0 85.028633 230262.0 85.064957 66969.0 86.060333 54961.0 87.044342 41655.0 88.075943 97872.0 89.038902 5769.0 89.060066 9461.0 91.054398 468180.0 93.033813 10563.0 93.069969 74131.0 94.041786 22926.0 94.065399 74393.0 95.049309 579976.0 95.073097 7555.0 95.08522 6488.0 96.044563 10201.0 96.057137 6253.0 96.080856 101883.0 97.02887 12862.0 97.064903 84330.0 98.060204 35766.0 98.096489 39687.0 99.044067 25090.0 99.080627 5534.0 100.075844 14044.0 101.059929 32878.0 101.083633 8303.0 102.091339 108968.0 103.054314 79554.0 104.281578 5547.0 104.755547 12041.0 105.033546 13345339.0 105.069633 255104.0 105.313133 12099.0 106.065117 51567.0 107.049133 137756.0 107.086052 9832.0 108.080803 348312.0 109.064697 237377.0 109.088226 11675.0 110.060158 30106.0 110.096443 308422.0 111.044327 34184.0 111.080437 518823.0 112.075592 138535.0 113.08358 128968.0 114.091133 67739.0 115.054222 144054.0 115.075478 28647.0 116.062202 41743.0 117.056831 12407.0 117.069839 465902.0 118.0653 36426.0 118.077629 45336.0 119.049072 90930.0 119.072517 8656.0 119.085701 79369.0 120.080704 46844.0 120.093002 5475.0 121.064903 187123.0 121.088379 78585.0 122.060959 9999.0 122.096413 307626.0 123.043671 73665.0 123.068764 7410.0 123.080551 36140.0 124.07605 63475.0 124.112343 11556.0 125.060478 36982.0 125.083557 31653.0 126.091553 35085.0 127.039047 7581.0 127.075394 7972.0 128.062027 132112.0 128.106995 24032.0 129.069809 508510.0 130.065689 35318.0 130.078003 29678.0 131.049377 91639.0 131.073471 35217.0 131.085403 369839.0 132.080856 73827.0 133.028656 97460.0 133.053116 12554.0 133.064987 86111.0 133.08963 10129.0 133.101242 24586.0 134.060272 31647.0 134.071472 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10452.0 296.130371 12195.0 296.164856 102111.0 297.146057 9758.0 298.181152 32128.0 300.161194 10089.0 304.132599 30284.0 305.141876 37117.0 306.147339 97578.0 307.157959 9194.0 308.128235 12627.0 308.164246 132077.0 310.143982 23175.0 310.181122 30120.0 311.126587 8925.0 312.159546 27505.0 312.196533 51774.0 314.174408 31224.0 318.147522 55625.0 320.129364 7945.0 320.165314 12331.0 322.143005 38669.0 322.181366 102682.0 323.152466 27346.0 324.157837 62631.0 326.17395 19039.0 326.21228 65471.0 328.152557 9580.0 328.191498 14051.0 330.173065 9030.0 336.159973 55157.0 338.176361 35497.0 340.144684 12339.0 340.190704 388166.0 342.170746 10296.0 344.18573 15504.0 344.223053 95240.0 350.173676 56912.0 352.194275 7075.0 354.206085 303756.0 356.187073 28904.0 358.24295 9597.0 362.196198 26631.0 366.166473 6393.0 368.185059 901635.0 370.201599 25747.0 372.162323 13845.0 372.216278 372514.0 376.248108 57812.0 382.20224 31780.0 386.184204 18034.0 386.240143 66533.0 394.223907 8554.0 400.211853 31477.0 404.187683 14501.0 404.242096 296139.0 414.169189 8941.0 414.226349 7780.0 418.221069 56377.0 430.202545 22580.0 436.205627 7553.0 444.217072 33390.0 446.197205 31155.0 448.212311 8876.0 458.193451 8929.0 460.212433 27778.0 462.226929 66007.0 472.213562 30467.0 476.244598 153489.0 478.220947 87931.0 490.224609 48374.0 492.239319 10796.0 494.253326 218873.0 504.238159 41141.0 507.67865 7819.0 508.26236 14344.0 510.252411 25540.0 522.249207 87358.0 526.280579 162466.0 536.263306 57784.0 554.273804 115879.0 586.30072 775542.0 596.291016 7766.0 614.299377 11317.0 642.087952 13356.0 646.321472 14948411.0 650.594971 13529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117925 PEPMASS=308.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Allyladenosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O INCHI=InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) INCHIAUX=WTYYPLSFICPDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117925 SCANS=15491 52.131111 3890.0 53.002651 16882.0 55.01828 126335.0 57.033909 382613.0 57.111309 4057.0 58.065498 123703.0 59.049561 30908.0 61.028801 83332.0 66.727707 4264.0 68.049843 9230.0 69.033798 198050.0 71.013031 161195.0 73.028664 181592.0 73.938477 4933.0 79.296143 3956.0 82.38237 4827.0 83.060509 8355.0 85.028503 255810.0 87.043938 38213.0 92.360893 4593.0 94.039886 28668.0 94.232857 4163.0 97.028374 80524.0 103.038757 23323.0 105.044777 23183.0 107.060417 10108.0 108.043228 30135.0 108.055412 5607.0 109.050591 118249.0 115.039162 46777.0 119.035767 9120.0 120.043037 6625.0 121.050484 82523.0 122.071114 18517.0 132.055527 248723.0 133.048889 39608.0 134.07077 87910.0 135.053864 421575.0 135.066284 120192.0 136.061646 306701.0 147.067276 5488.0 148.061539 292605.0 149.071075 16747.0 149.08194 475584.0 152.057297 8236.0 152.081497 26039.0 159.066284 798407.0 160.061661 18151.0 161.069229 6699.0 174.077469 8300.0 175.487717 28333.0 176.092834 25391874.0 176.701553 28475.0 177.076599 132411.0 218.102554 33712.0 308.134583 5196048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117926 PEPMASS=352.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Allyladenosine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O INCHI=InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) INCHIAUX=WTYYPLSFICPDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117926 SCANS=15492 71.773232 2478.0 82.404068 2305.0 92.025459 12101.0 106.028633 3000.0 132.031708 3940.0 133.039459 310014.0 134.047211 10751.0 147.067154 9866.0 174.078644 1557969.0 177.233704 3245.0 306.12088 63070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117927 PEPMASS=330.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Allyladenosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O INCHI=InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) INCHIAUX=WTYYPLSFICPDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117927 SCANS=15493 63.75872 2062.0 73.939079 2539.0 84.709679 2317.0 98.384438 2178.0 98.98394 3025.0 155.031769 2864.0 198.07457 9882.0 205.629562 2205.0 280.409882 2390.0 330.116669 958515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117928 PEPMASS=306.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Allyladenosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O INCHI=InChI=1S/C13H17N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h2,5-7,9-10,13,19-21H,1,3-4H2,(H,14,15,16) INCHIAUX=WTYYPLSFICPDGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117928 SCANS=15494 61.422981 2362.0 66.034378 3230.0 66.223457 2465.0 71.058769 3045.0 92.025307 59317.0 93.045807 3967.0 106.028542 142245.0 119.036484 10806.0 120.056488 9590.0 130.464294 2382.0 132.032104 21506.0 132.042755 2736.0 132.056595 4501.0 133.039474 641385.0 134.047668 24637.0 146.960922 6466.0 147.067657 164482.0 158.047058 5670.0 164.67955 2804.0 174.078705 1919481.0 174.957047 5282.0 175.959549 10856.0 178.393036 2867.0 207.485062 2946.0 306.121002 329551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117929 PEPMASS=389.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(4-hydroimidazo[1,2-a]pyridin-2-ylmethylthio)-9-(4-methylphenyl)hydropurin-6 -one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cn4ccccc4n3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16N6OS/c1-13-5-7-15(8-6-13)26-18-17(19(27)22-12-21-18)24-20(26)28-11-14-10-25-9-3-2-4-16(25)23-14/h2-10,12H,11H2,1H3,(H,21,22,27) INCHIAUX=PFQUFHPKSRIFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117929 SCANS=15495 53.58952 4417.0 73.947456 4952.0 75.692001 3549.0 78.033897 43835.0 78.037552 2851.0 79.434418 3383.0 90.03363 5666.0 92.37085 5520.0 96.044327 192076.0 104.049347 20262.0 105.044647 1936579.0 119.060226 172628.0 128.374664 4049.0 130.671112 16406.0 131.060257 13028069.0 131.450745 15300.0 132.067978 407267.0 133.075348 16509.0 149.070831 114922.0 163.032181 1057593.0 172.08667 239508.0 191.117676 17829.0 194.698685 4477.0 200.082275 17581.0 209.081253 16185.0 212.140961 5041.0 227.092377 330215.0 230.038315 4340.0 307.702911 4024.0 355.129364 9329.0 356.135559 25870.0 389.116974 4950913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117930 PEPMASS=387.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(4-hydroimidazo[1,2-a]pyridin-2-ylmethylthio)-9-(4-methylphenyl)hydropurin-6 -one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cn4ccccc4n3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16N6OS/c1-13-5-7-15(8-6-13)26-18-17(19(27)22-12-21-18)24-20(26)28-11-14-10-25-9-3-2-4-16(25)23-14/h2-10,12H,11H2,1H3,(H,21,22,27) INCHIAUX=PFQUFHPKSRIFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117930 SCANS=15496 57.975182 194213.0 65.014023 22875.0 65.998093 13925.0 81.458557 3050.0 92.025223 11578.0 92.381752 3213.0 114.620399 2765.0 155.061554 182560.0 156.056747 55045.0 161.657471 2502.0 197.059418 118950.0 198.067856 27626.0 210.103516 2462.0 220.484802 2375.0 223.062485 14216.0 225.07814 122960.0 228.023666 76459.0 255.034714 485080.0 256.042603 1090666.0 387.103333 69638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117931 PEPMASS=411.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(4-hydroimidazo[1,2-a]pyridin-2-ylmethylthio)-9-(4-methylphenyl)hydropurin-6 -one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cn4ccccc4n3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16N6OS/c1-13-5-7-15(8-6-13)26-18-17(19(27)22-12-21-18)24-20(26)28-11-14-10-25-9-3-2-4-16(25)23-14/h2-10,12H,11H2,1H3,(H,21,22,27) INCHIAUX=PFQUFHPKSRIFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117931 SCANS=15497 53.763222 3226.0 59.956909 2382.0 79.691544 2307.0 82.203613 2875.0 95.224854 2605.0 101.621834 2366.0 104.2826 4290.0 105.044617 14375.0 114.783867 2394.0 131.060242 124552.0 277.386292 2986.0 279.030334 197878.0 280.038116 63135.0 411.098938 1715279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117932 PEPMASS=370.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}-1,3-dimethyl-3-hydrobenzimidazo l-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc3c(c2)n(C)c(=O)n3C)cc1OC INCHI=InChI=1S/C20H23N3O4/c1-22-15-7-6-14(12-16(15)23(2)20(22)25)21-10-9-17(24)13-5-8-18(26-3)19(11-13)27-4/h5-8,11-12,21H,9-10H2,1-4H3 INCHIAUX=GFOXPCVYLUSMJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117932 SCANS=15498 58.047192 2564.0 71.151466 3249.0 73.01532 3062.0 79.054443 2974.0 86.304909 3480.0 92.049477 5876.0 93.537582 3122.0 106.064903 38770.0 112.042831 3246.0 116.020668 3219.0 119.060188 6903.0 120.068153 5587.0 121.075897 12580.0 124.051872 3814.0 133.075348 32412.0 135.091721 37578.0 139.074722 7802.0 145.049225 3545.0 147.055054 5263.0 147.077621 4148.0 148.062958 465391.0 149.066635 3587.0 161.071045 40402.0 162.078659 1297546.0 163.086441 646488.0 163.099014 5907.0 164.08992 3730.0 165.054657 3781.0 165.065994 51406.0 175.073807 45336.0 177.089142 5699.0 180.076843 4912.0 181.08551 35713.0 189.088928 37711.0 189.42067 6548.0 190.097244 6520540.0 191.1008 47897.0 220.616531 3594.0 370.170715 119375.0 394.488708 3688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117933 PEPMASS=392.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[3-(3,4-dimethoxyphenyl)-3-oxopropyl]amino}-1,3-dimethyl-3-hydrobenzimidazo l-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCNc2ccc3c(c2)n(C)c(=O)n3C)cc1OC INCHI=InChI=1S/C20H23N3O4/c1-22-15-7-6-14(12-16(15)23(2)20(22)25)21-10-9-17(24)13-5-8-18(26-3)19(11-13)27-4/h5-8,11-12,21H,9-10H2,1-4H3 INCHIAUX=GFOXPCVYLUSMJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117933 SCANS=15499 60.05735 2218.0 66.735237 2553.0 72.666397 3147.0 82.389793 3269.0 93.065514 2570.0 107.899712 2835.0 125.221626 2441.0 126.322746 2709.0 136.196579 4008.0 173.182068 2656.0 203.067871 9988.0 209.071884 3007.0 212.078751 41940.0 212.197113 2673.0 224.302597 2558.0 240.697861 3073.0 287.555206 2445.0 392.157196 1655514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117934 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117934 SCANS=15500 63.023861 3032.0 65.002876 9800.0 73.954498 2738.0 82.398628 2272.0 101.213463 2065.0 107.013847 15281.0 118.656357 2273.0 133.029587 78417.0 148.957245 3063.0 149.02449 11320.0 151.003723 22790.0 157.969849 3248.0 175.040054 14916.0 195.079117 2803.0 199.039719 15075.0 201.019272 3817.0 209.681549 2225.0 213.057175 3309.0 216.92276 4992.0 217.05011 4498.0 228.927628 3328.0 229.048523 2783.0 241.050995 2348.0 243.029404 3435.0 285.040558 225665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117935 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117935 SCANS=15501 63.023621 376860.0 65.002899 999306.0 66.738487 8875.0 73.949989 9489.0 74.010117 7735.0 75.838623 8318.0 77.03949 21577.0 79.018753 17301.0 81.034393 44765.0 82.396133 10458.0 83.013657 624375.0 84.992752 11459.0 89.039833 14476.0 92.376419 10561.0 92.383087 8658.0 93.034157 65949.0 95.050339 13755.0 105.034607 260441.0 105.359879 9475.0 107.013893 1946451.0 108.992973 33219.0 109.02951 45697.0 118.648651 9745.0 119.050652 11861.0 119.966408 8948.0 121.029579 392171.0 123.045197 13172.0 125.024063 14807.0 131.050217 16810.0 132.021606 128031.0 133.029587 10814981.0 135.045074 41566.0 136.205185 9990.0 139.040176 38016.0 141.070984 36650.0 143.050232 116418.0 145.030014 35186.0 145.066223 37438.0 147.045547 95524.0 148.016815 21206.0 148.956482 9772.0 149.02446 1613167.0 151.003769 3744482.0 154.042557 20624.0 155.050507 49205.0 157.029327 37234.0 157.066315 58235.0 159.045135 20603.0 161.024887 10731.0 161.06044 17300.0 163.040176 31424.0 167.051025 36358.0 168.056839 11563.0 169.01445 52268.0 169.065887 118983.0 170.0383 12851.0 171.045334 249425.0 173.023895 70094.0 173.061539 85254.0 174.033127 77152.0 175.040237 2019234.0 176.012878 10539.0 177.020004 87014.0 182.036377 20254.0 183.045975 20584.0 185.060867 248122.0 187.040054 76242.0 189.056061 130523.0 195.045639 49032.0 196.053741 33285.0 197.027176 16429.0 197.061401 197527.0 198.032394 287815.0 199.04039 1506895.0 201.019577 708146.0 201.054489 20659.0 202.027542 11557.0 209.71846 18211.0 211.040421 137030.0 212.048004 83850.0 213.055862 279967.0 214.027283 84849.0 215.03511 306591.0 216.92305 9899.0 217.050903 931803.0 223.040451 205001.0 224.047592 48537.0 226.028748 85540.0 227.034531 15036.0 229.051376 164059.0 239.035492 127170.0 240.042557 83241.0 241.050781 482218.0 242.023178 64013.0 243.030258 369370.0 243.052475 14542.0 256.037933 21981.0 257.04541 215909.0 267.030121 199167.0 283.782562 13033.0 284.031311 38904.0 285.040833 25012302.0 286.306671 12170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117936 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117936 SCANS=15502 50.734009 3144.0 60.92868 2953.0 63.023411 4184.0 67.01825 304628.0 68.993172 6812.0 68.997467 201644.0 69.033943 8227.0 79.054413 30526.0 81.034042 13311.0 82.393013 4344.0 85.02861 4464.0 89.038696 94162.0 91.018303 4327.0 96.557854 3162.0 97.028221 4922.0 105.033157 4420.0 107.049042 51169.0 109.028343 19072.0 111.007782 28987.0 111.043953 30160.0 115.05423 7730.0 117.03347 121498.0 123.609047 3604.0 125.023293 17950.0 127.038879 14913.0 128.061905 4222.0 129.018021 75581.0 129.069733 14259.0 135.044022 854536.0 137.023315 232051.0 137.035339 7593.0 139.054199 19733.0 141.070633 4362.0 143.034302 4685.0 145.064255 5007.0 147.043808 14862.0 149.022919 5528.0 153.018219 2164109.0 155.048569 6229.0 157.06456 28439.0 161.023209 259090.0 161.058548 4668.0 167.048279 15173.0 171.028809 333056.0 171.043915 30749.0 173.059418 14857.0 175.039597 6520.0 177.054459 3912.0 179.033844 131961.0 185.025101 3959.0 185.060089 54761.0 189.054199 22391.0 195.04393 13751.0 199.037827 24527.0 201.05394 13941.0 203.033905 56029.0 203.069565 7409.0 213.054169 75530.0 216.041519 5101.0 217.048508 15646.0 218.056625 15385.0 219.066269 33132.0 221.044586 5378.0 227.034409 17182.0 231.064545 39347.0 240.041168 4688.0 241.049149 260102.0 244.034821 8186.0 245.045273 41881.0 258.051971 8482.0 259.059631 38182.0 263.054596 34730.0 263.903839 8523.0 269.043671 209831.0 270.051849 6036.0 285.802185 6822.0 286.046112 17243.0 287.054596 13365302.0 288.317352 4936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117937 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117937 SCANS=15503 56.166199 2395.0 63.023621 8373.0 65.002823 4707.0 83.013672 3411.0 91.018661 3487.0 91.894577 2153.0 107.013969 16901.0 133.029388 46420.0 149.024658 23222.0 151.003525 14987.0 175.04039 10693.0 176.01207 4609.0 177.019974 4429.0 185.059784 8178.0 196.054031 2536.0 199.039078 7632.0 213.05629 3173.0 216.922089 3256.0 217.050781 3305.0 227.034821 3708.0 229.051315 21124.0 239.033844 2733.0 240.042572 3475.0 241.050873 3599.0 242.022583 2603.0 257.046051 18443.0 285.040497 324164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117938 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117938 SCANS=15504 64.132118 3024.0 65.03907 4138.0 65.253403 2835.0 67.018173 223530.0 68.997391 158520.0 69.033997 4421.0 73.941727 3790.0 79.017639 3637.0 79.054314 36510.0 81.033623 7223.0 84.959763 5363.0 85.028587 4260.0 87.833679 3492.0 89.038589 64742.0 91.841423 3062.0 97.028137 12666.0 102.290352 3342.0 107.048843 42525.0 109.028023 15416.0 111.007599 29179.0 111.043716 20715.0 115.053993 7059.0 117.033279 86252.0 121.028313 5263.0 125.023064 19938.0 127.038269 6730.0 129.018036 62357.0 129.069656 7379.0 135.043854 693648.0 137.023148 182019.0 137.03392 5893.0 139.054413 19214.0 141.070587 4165.0 143.034744 4428.0 143.048843 7012.0 145.039627 4479.0 147.043274 15986.0 151.038177 6192.0 153.018021 1794031.0 157.064713 26628.0 157.946716 4536.0 161.022964 206435.0 161.059036 3581.0 167.04837 6215.0 171.028564 225894.0 171.04361 25949.0 173.058517 7595.0 175.038422 5335.0 179.033722 105118.0 185.060089 44018.0 186.935257 5237.0 189.054062 16834.0 195.042801 7299.0 199.038208 23095.0 201.05278 12711.0 203.0336 48436.0 203.070938 6636.0 213.054092 71768.0 217.048615 19619.0 218.055954 5709.0 219.065384 35025.0 227.033096 8541.0 230.907516 4768.0 231.064041 33278.0 241.048874 224511.0 244.033951 3693.0 245.045868 31859.0 245.929855 3663.0 252.530991 4349.0 258.050751 6045.0 259.059296 43992.0 263.055298 29745.0 263.903687 7984.0 263.93988 15195.0 269.011353 6631.0 269.043579 162087.0 285.802856 5603.0 286.046387 7683.0 287.054321 11243865.0 288.313141 7042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117939 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117939 SCANS=15505 51.562248 2478.0 55.015949 2801.0 67.018204 61077.0 68.997437 41446.0 71.090553 2894.0 73.988136 2511.0 74.785057 3017.0 89.038696 13639.0 101.450752 3387.0 101.913399 2810.0 107.049316 11533.0 109.354362 2735.0 111.00769 7241.0 111.043747 4338.0 117.033493 18021.0 125.022797 4212.0 126.83149 2915.0 129.018021 21102.0 135.043961 228025.0 137.0233 56732.0 153.018112 640491.0 161.023224 67808.0 171.028564 93269.0 171.044083 6340.0 179.034119 46200.0 185.060654 11282.0 189.05423 5138.0 191.25946 3588.0 196.498947 3126.0 199.038177 4472.0 201.054993 3961.0 203.033951 19894.0 213.054016 20495.0 217.049179 4225.0 219.065216 12021.0 231.063995 13058.0 241.048889 68460.0 245.044434 13928.0 259.060242 21053.0 263.055054 17001.0 263.904602 24378.0 269.044342 59505.0 285.801025 4954.0 286.049347 4149.0 287.054596 7476487.0 569.771912 3612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117940 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117940 SCANS=15506 52.751911 2409.0 61.94178 2429.0 62.14431 2760.0 65.002762 5230.0 71.893593 3095.0 83.013962 3919.0 107.013939 28777.0 108.022972 2826.0 118.654846 2727.0 133.029663 139252.0 149.024445 25973.0 151.003922 62213.0 157.970993 4223.0 171.044617 4274.0 174.956512 4657.0 175.039963 40276.0 183.044601 3014.0 198.032913 4225.0 199.040344 34949.0 201.019669 10847.0 209.99501 5239.0 212.050888 2759.0 215.034927 3967.0 217.050598 20779.0 229.051361 3801.0 241.050568 6652.0 243.030289 4557.0 257.042236 2797.0 267.028839 4234.0 285.04071 789638.0 381.882416 3056.0 464.337219 3625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117941 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117941 SCANS=15507 55.28548 2484.0 55.85215 2716.0 60.141472 2518.0 60.537609 2342.0 63.0233 2890.0 65.002731 5718.0 82.397797 2598.0 84.079697 2388.0 107.013748 13667.0 120.603577 2557.0 133.029556 85180.0 136.209091 2868.0 136.489868 2915.0 146.961395 3984.0 149.024338 16073.0 151.003693 46183.0 174.956299 4472.0 175.040344 28145.0 180.648666 2710.0 199.040253 16681.0 201.020447 4771.0 213.057205 4082.0 217.050797 14757.0 241.05101 12059.0 266.484955 2823.0 285.04071 516724.0 317.997375 2947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117942 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=luteolin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117942 SCANS=15508 57.68623 3085.0 58.98243 2578.0 63.023418 3849.0 63.212101 2634.0 65.002762 14302.0 70.783699 2737.0 73.973007 2777.0 83.013603 4676.0 84.02137 2720.0 104.309723 2748.0 107.013687 25823.0 121.029823 3868.0 133.029556 146811.0 146.961609 3769.0 149.025101 23108.0 151.003662 64105.0 171.044769 3158.0 175.040344 41944.0 185.06189 3507.0 197.060913 3801.0 198.031708 3267.0 199.039871 32925.0 201.01889 17348.0 210.405197 3782.0 210.424927 4263.0 213.056137 6025.0 217.05069 21784.0 223.04068 4951.0 239.034027 3154.0 241.050583 13053.0 243.030472 3397.0 257.047119 2993.0 267.028351 4860.0 285.040527 745117.0 286.936737 2673.0 392.070526 2914.0 421.063568 3541.0 456.039917 2882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117943 PEPMASS=371.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methyl-N-phenyl[3-(3,4,5-trimethoxyphenyl)(4,5-dihydroisoxazol-5-yl)]carboxa mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2=NOC(C(=O)N(C)c3ccccc3)C2)cc(OC)c1OC INCHI=InChI=1S/C20H22N2O5/c1-22(14-8-6-5-7-9-14)20(23)18-12-15(21-27-18)13-10-16(24-2)19(26-4)17(11-13)25-3/h5-11,18H,12H2,1-4H3 INCHIAUX=XQCJHHRUEVFJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117943 SCANS=15509 50.016029 3137.0 51.023659 6559.0 53.00285 5052.0 53.039131 60779.0 55.018341 17428.0 65.039108 48153.0 66.04689 27125.0 67.01841 6031.0 67.054604 15137.0 68.026154 4113.0 68.99752 4311.0 69.033913 6741.0 71.04937 3950.0 75.044518 6182.0 77.038948 12844.0 78.046837 26580.0 79.054604 177839.0 79.059837 5770.0 81.033829 193164.0 81.065247 5173.0 81.070259 70143.0 82.041634 4269.0 83.049454 3808.0 84.693169 4224.0 85.028633 4362.0 91.054489 207370.0 92.025673 17820.0 92.062134 3843.0 93.033562 21900.0 93.057533 52483.0 94.041313 40905.0 95.049347 76612.0 96.057159 97746.0 99.044151 4325.0 103.054428 6189.0 104.049553 44714.0 105.033592 16434.0 105.069443 5949.0 106.041397 17275.0 106.065193 107238.0 107.012741 8031.0 107.049507 37018.0 107.07325 35600.0 108.057259 27093.0 108.080872 116011.0 109.028503 55253.0 109.06485 105408.0 111.043938 17573.0 111.055611 6384.0 111.080467 20556.0 113.0233 8360.0 113.059807 15640.0 115.054298 18643.0 116.049316 4820.0 117.05732 107717.0 118.028351 6472.0 118.065201 308204.0 120.043823 4425.0 120.057091 7151.0 121.028511 50297.0 122.036293 105265.0 123.044022 20766.0 124.052002 177939.0 125.023018 7055.0 125.059486 4575.0 128.047333 27930.0 129.056961 4137.0 130.065033 33988.0 130.223114 3490.0 131.072876 14982.0 132.04454 41583.0 132.080917 197653.0 133.053085 6384.0 133.075424 5040.0 134.059952 24815.0 135.043671 3907.0 136.040771 3525.0 136.075745 28280.0 137.023422 88950.0 137.059708 23973.0 139.075424 159224.0 140.048325 4626.0 141.018036 29351.0 142.065262 22227.0 143.072372 22835.0 144.045135 5682.0 144.068863 12345.0 144.080719 50166.0 145.052597 36897.0 146.06015 1935232.0 147.067505 22027.0 148.038986 25976.0 148.051834 38139.0 149.046921 38935.0 150.055038 8437.0 151.039108 102190.0 152.032822 8673.0 152.046906 271665.0 153.018478 5310.0 153.054443 31284.0 153.078537 3471.0 154.025803 16730.0 156.04216 49583.0 157.075989 6344.0 158.060013 38271.0 159.06752 22005.0 159.091751 14499.0 160.075775 414873.0 161.046997 6717.0 162.054749 34587.0 163.062469 4508.0 164.034729 5617.0 164.070663 185579.0 168.078461 23094.0 169.075653 5626.0 170.059647 24027.0 172.038879 19463.0 172.075851 15050.0 173.070755 13446.0 174.054901 42441.0 175.062515 16325.0 176.033997 7159.0 176.070251 30204.0 177.04187 52882.0 177.078903 5514.0 178.049606 38736.0 181.066681 6693.0 181.085831 100583.0 182.082672 4798.0 184.036789 65461.0 184.075974 4592.0 184.096451 4363.0 185.071045 20352.0 185.083557 5747.0 186.054581 24375.0 187.08667 84459.0 188.034409 4964.0 188.070404 16670.0 189.078476 15124.0 190.049744 24076.0 190.085602 5856.0 191.057175 20870.0 192.065536 444570.0 193.072128 43329.0 194.081833 16216.0 195.092316 4828.0 202.049728 33167.0 203.057449 49340.0 204.065323 95475.0 206.044739 6389.0 206.081192 31327.0 207.089264 78152.0 208.07634 5067.0 208.096634 73332.0 214.049606 17174.0 215.082764 11446.0 216.06543 7099.0 217.073166 6890.0 218.081299 254167.0 218.105118 8267.0 219.089432 30493.0 220.097672 24861.0 221.067551 13434.0 221.107666 33384.0 222.076523 7574.0 223.085556 7442.0 225.100967 7285.0 231.053391 6108.0 232.058273 34154.0 233.083374 4711.0 233.107498 12814.0 234.090881 14626.0 235.085373 33617.0 235.123428 51313.0 236.093399 23513.0 236.128784 4630.0 237.100433 21111.0 238.110077 16425.0 239.116684 5969.0 247.086639 5913.0 248.094833 29697.0 249.102112 69333.0 250.083755 4036.0 251.081482 27871.0 251.117462 36494.0 252.089996 8677.0 253.097244 16580.0 259.088074 4740.0 261.104553 9568.0 262.084961 29576.0 262.113098 5267.0 262.928162 4006.0 263.082581 27102.0 263.117554 191189.0 264.08905 23345.0 264.125854 15716.0 265.096252 37093.0 265.127228 4961.0 266.10553 18752.0 267.112732 75969.0 275.115845 5734.0 276.087891 4772.0 277.097229 70920.0 277.130035 7285.0 278.105804 29076.0 279.078156 11072.0 279.112183 118519.0 280.086609 16092.0 281.092651 22966.0 281.128845 20906.0 289.096802 4847.0 291.112762 105248.0 292.085388 4453.0 293.091522 41077.0 293.128326 89780.0 294.136475 30130.0 295.078918 6301.0 295.107452 145058.0 305.090851 7052.0 307.107391 86658.0 309.088562 9059.0 309.123169 174554.0 311.136627 13141.0 319.10733 102065.0 321.122864 23670.0 322.132019 22034.0 323.102814 111145.0 325.154572 100673.0 337.118286 102684.0 338.127258 42946.0 353.149506 4336798.0 371.157867 24314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117944 PEPMASS=393.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methyl-N-phenyl[3-(3,4,5-trimethoxyphenyl)(4,5-dihydroisoxazol-5-yl)]carboxa mide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2=NOC(C(=O)N(C)c3ccccc3)C2)cc(OC)c1OC INCHI=InChI=1S/C20H22N2O5/c1-22(14-8-6-5-7-9-14)20(23)18-12-15(21-27-18)13-10-16(24-2)19(26-4)17(11-13)25-3/h5-11,18H,12H2,1-4H3 INCHIAUX=XQCJHHRUEVFJJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117944 SCANS=15510 51.479919 2765.0 53.765469 2505.0 63.886921 2506.0 65.673737 2698.0 67.840637 2824.0 96.540337 2630.0 104.30233 3022.0 123.651711 3152.0 141.099762 2500.0 162.024536 2490.0 184.073624 45379.0 185.433701 2913.0 186.052963 29899.0 200.068085 3219.0 216.063416 4161.0 267.308685 2970.0 349.294556 3012.0 378.119598 3716.0 393.142151 2953551.0 411.152191 3083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117945 PEPMASS=381.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,2-diphenylcyclopropyl)-N-(2-indol-3-ylethyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C26H24N2O/c29-25(27-16-15-19-18-28-24-14-8-7-13-22(19)24)23-17-26(23,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,23,28H,15-17H2,(H,27,29) INCHIAUX=TVVKUZNLZOBCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117945 SCANS=15511 53.039082 8327.0 53.779148 3335.0 55.382179 3149.0 65.038788 4463.0 77.039337 4458.0 88.607597 2932.0 91.054314 572173.0 95.049294 27228.0 103.0541 42506.0 104.273354 4693.0 105.033417 1177146.0 115.054169 3027040.0 117.05777 15344.0 117.069717 250754.0 118.065063 14521.0 128.049911 8043.0 128.061996 19650.0 130.064987 15024.0 132.080856 51870.0 139.278534 4044.0 142.064667 5409.0 143.049057 555785.0 143.072266 121977.0 144.080673 4603516.0 145.06485 21614.0 152.061966 18653.0 155.060211 20657.0 156.080826 7526.0 158.060028 4564.0 159.091568 13610.0 160.075272 29463.0 161.05983 4691.0 161.107101 284078.0 165.069672 91850.0 167.08548 140151.0 170.059952 8357.0 172.075134 6753.0 177.069748 6121.0 178.077469 823831.0 179.085846 22721.0 184.075027 18645.0 191.084778 41725.0 192.093231 9002.0 193.100983 560101.0 199.121796 7471.0 202.077408 802281.0 203.085236 1289358.0 207.080536 14266.0 220.087387 15448.0 221.095779 2427274.0 231.090988 9115.0 238.122025 64016.0 244.112045 5621.0 254.096085 6156.0 264.137787 13616.0 300.802826 3820.0 315.741058 3669.0 330.128174 21761.0 336.17276 6448.0 364.116547 8860.0 364.16864 301923.0 381.195282 764998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117946 PEPMASS=403.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,2-diphenylcyclopropyl)-N-(2-indol-3-ylethyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C26H24N2O/c29-25(27-16-15-19-18-28-24-14-8-7-13-22(19)24)23-17-26(23,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,23,28H,15-17H2,(H,27,29) INCHIAUX=TVVKUZNLZOBCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117946 SCANS=15512 50.424 2581.0 60.02272 2886.0 73.94619 3074.0 92.36792 2765.0 104.278549 2639.0 117.650948 2878.0 136.200699 3397.0 181.012482 12009.0 195.064514 5246.0 229.039001 2864.0 240.707977 2872.0 283.060181 4130.0 284.265717 12822.0 403.177612 4143928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117947 PEPMASS=379.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,2-diphenylcyclopropyl)-N-(2-indol-3-ylethyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C26H24N2O/c29-25(27-16-15-19-18-28-24-14-8-7-13-22(19)24)23-17-26(23,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,23,28H,15-17H2,(H,27,29) INCHIAUX=TVVKUZNLZOBCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117947 SCANS=15513 69.189133 2527.0 80.30262 2424.0 82.207443 2536.0 82.393517 2817.0 84.454697 2505.0 92.050369 10339.0 92.995453 3805.0 104.28231 2880.0 116.050667 15045.0 117.071053 4080.0 118.966537 4731.0 130.066376 18322.0 130.992126 4558.0 142.066254 37858.0 143.050217 20016.0 146.961151 102515.0 159.092667 78068.0 161.047531 3167.0 167.086166 12965.0 170.06131 21679.0 174.956223 136211.0 185.071472 3697.0 191.067413 3388.0 191.086777 103682.0 193.082077 5556.0 193.102234 174734.0 219.081497 16120.0 236.108002 99729.0 242.94313 43419.0 242.986816 11269.0 266.986237 3802.0 290.987427 3158.0 292.982758 20646.0 330.980255 23231.0 358.971619 18956.0 378.98114 66060.0 379.18158 1231984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117948 PEPMASS=425.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,2-diphenylcyclopropyl)-N-(2-indol-3-ylethyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCc1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C26H24N2O/c29-25(27-16-15-19-18-28-24-14-8-7-13-22(19)24)23-17-26(23,20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,18,23,28H,15-17H2,(H,27,29) INCHIAUX=TVVKUZNLZOBCLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117948 SCANS=15514 55.001221 2283.0 60.534199 2807.0 66.739433 2635.0 68.9953 4756.0 82.394493 2928.0 92.373543 2740.0 92.995461 5233.0 98.256523 2848.0 104.281754 3754.0 118.9916 3688.0 136.205109 3255.0 142.066193 4528.0 159.092712 11976.0 168.989456 5689.0 170.059525 2527.0 191.08667 23055.0 192.989624 18675.0 193.10228 33331.0 204.990005 4269.0 236.108276 12945.0 242.985916 10190.0 266.986786 4939.0 295.13736 2280.0 358.972443 4082.0 379.181763 378056.0 404.977081 34910.0 424.982269 20433.0 427.082611 2625.0 440.538849 2591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117949 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117949 SCANS=15515 51.023548 4125.0 53.0028 3349.0 53.038979 19510.0 55.018299 28911.0 57.03405 3730.0 68.993568 4777.0 68.997437 74003.0 69.033867 25420.0 70.674744 2756.0 71.013313 4929.0 71.130653 3242.0 73.959183 3409.0 76.176064 3124.0 79.018066 60034.0 81.033768 49877.0 83.013039 6122.0 85.028343 6285.0 95.04908 7370.0 97.028297 52882.0 98.298431 2854.0 103.054123 119882.0 105.033409 539942.0 107.01265 821910.0 109.028481 4292.0 112.014427 5145.0 115.053642 4287.0 118.664009 2922.0 125.023201 112763.0 127.038948 5257.0 128.061935 6818.0 129.033356 305474.0 129.069672 35246.0 131.048935 3781.0 134.763062 3207.0 134.995789 4791.0 135.007431 140630.0 137.034149 16541.0 141.069794 24160.0 143.033508 5762.0 143.085129 5784.0 147.043915 17946.0 152.062119 21013.0 153.018066 1347311.0 153.069702 142962.0 155.08461 3143.0 157.064468 56640.0 159.081833 2884.0 164.977844 3164.0 165.069763 54370.0 169.064499 29184.0 171.02858 70439.0 171.080078 20222.0 176.03566 2991.0 181.064499 321518.0 185.059235 31661.0 199.075012 155357.0 209.059357 122469.0 213.053589 7467.0 226.062561 38600.0 227.069733 150996.0 237.054077 149656.0 238.061279 12545.0 254.012238 5098.0 254.05574 5751.0 255.064667 7125060.0 256.12146 5127.0 257.178009 4070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117950 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117950 SCANS=15516 50.015549 3654.0 51.023369 2932.0 53.039101 15835.0 55.01825 20728.0 56.965359 3024.0 57.721191 2829.0 59.128139 2925.0 59.653461 2817.0 68.997383 52898.0 69.033913 18039.0 70.115211 2857.0 71.012878 2842.0 77.039093 2897.0 79.018013 62529.0 81.033691 30880.0 83.012627 4010.0 85.028671 5536.0 92.389107 3640.0 93.780357 3169.0 97.02813 36311.0 103.053993 97945.0 105.033318 415289.0 107.012558 608187.0 109.027634 4127.0 115.053848 3429.0 125.023216 85763.0 128.06131 10496.0 129.033203 238167.0 129.069336 27694.0 135.007401 131643.0 135.017151 2684.0 137.034149 13380.0 141.069443 23424.0 143.085464 3471.0 147.043655 15670.0 152.061676 6429.0 153.017944 1003265.0 153.069672 108393.0 153.15239 3178.0 157.064926 33875.0 165.069763 45146.0 169.065292 23685.0 171.028748 46534.0 171.080368 17533.0 181.064392 247902.0 184.944138 2926.0 185.059692 21516.0 187.038483 3473.0 193.06369 4262.0 199.075012 127549.0 204.346558 3434.0 208.372986 3322.0 209.059097 103405.0 213.053024 5765.0 226.061966 32891.0 227.069611 106720.0 227.093765 3583.0 237.054092 108923.0 254.014099 5566.0 254.056076 11375.0 255.064453 5542186.0 256.120758 5181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117951 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117951 SCANS=15517 73.961578 2664.0 92.387169 2735.0 95.013657 4187.0 107.013763 4392.0 118.66317 2077.0 123.008331 3422.0 131.532867 2107.0 151.004044 15306.0 158.411835 2626.0 165.071442 8614.0 169.065842 2842.0 171.082153 3181.0 181.065796 8723.0 197.061859 2985.0 209.059982 4736.0 216.922714 3589.0 225.05603 12929.0 234.933395 2797.0 253.05069 165515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117952 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117952 SCANS=15518 53.125549 2747.0 53.457699 3180.0 79.018303 5453.0 84.996368 3193.0 85.029343 3997.0 95.01368 128014.0 101.039673 24491.0 107.013847 153150.0 108.990227 3948.0 110.000847 12455.0 116.928543 5718.0 123.008858 80966.0 129.070526 4554.0 141.070923 74372.0 143.049759 15666.0 145.065857 5858.0 151.003632 322896.0 151.055405 15606.0 152.062531 10283.0 153.071136 59056.0 155.050507 46207.0 157.065887 101370.0 165.070816 205625.0 167.051239 9457.0 169.014191 16561.0 169.065857 159874.0 171.045517 13896.0 171.081589 120867.0 173.060654 48922.0 179.050858 3447.0 180.057343 22445.0 180.989044 2941.0 181.065765 209528.0 183.044968 79210.0 185.060379 13268.0 187.075119 2931.0 195.044312 10562.0 196.052917 12721.0 197.060684 129037.0 201.055679 34475.0 207.045349 5519.0 208.052856 21112.0 209.060776 141176.0 209.082458 5878.0 211.120987 3574.0 213.501419 3093.0 223.039215 4278.0 224.04747 59261.0 225.055664 247993.0 252.043152 16692.0 253.050598 3621686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117953 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117953 SCANS=15519 68.700203 3252.0 90.416786 2548.0 93.532951 2592.0 95.013657 6506.0 107.013939 6333.0 118.678558 3381.0 151.003952 25593.0 157.065994 5911.0 165.070709 15056.0 169.065872 10842.0 171.081238 14143.0 181.066208 22587.0 197.061249 4539.0 201.057648 3140.0 209.06073 14414.0 225.056107 22247.0 253.050583 614737.0 373.310272 3009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117954 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117954 SCANS=15520 71.059593 2485.0 95.013474 3922.0 151.004028 5407.0 169.06517 3349.0 181.065613 4705.0 200.870422 2932.0 209.060913 3625.0 209.238174 4959.0 209.256638 3093.0 225.054688 3660.0 253.050781 197893.0 258.835907 3357.0 303.855164 2523.0 343.706879 2996.0 462.416138 2703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117955 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117955 SCANS=15521 53.857361 2003.0 61.475849 2055.0 63.61525 1864.0 70.182426 2250.0 77.151871 2223.0 78.076576 2271.0 84.959862 2121.0 115.930634 2024.0 162.653152 2380.0 162.869614 2142.0 253.875931 2260.0 277.046722 59402.0 277.140442 4623.0 277.176758 4470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117956 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12 INCHI=InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H INCHIAUX=GSAOUZGPXSGVRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117956 SCANS=15522 57.452801 2214.0 65.497833 2426.0 84.960091 2478.0 87.685997 2052.0 93.420807 2002.0 95.862343 2009.0 99.01268 2219.0 101.918983 1972.0 208.073669 11703.0 277.046417 32683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117957 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=DCKSICRIKDQGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117957 SCANS=15523 50.01561 15764.0 51.02343 41859.0 53.002811 8329.0 53.039028 112759.0 55.018311 42784.0 55.054691 99852.0 56.488991 7424.0 63.023499 16138.0 64.031143 11197.0 65.03891 46468.0 68.026016 500517.0 68.997414 68803.0 69.033813 29743.0 71.013123 10909.0 76.030937 10221.0 77.038483 50650.0 79.018066 353440.0 79.054466 342626.0 81.033707 146704.0 82.395279 8643.0 83.049393 124368.0 85.028557 8185.0 85.309883 6885.0 92.025703 512438.0 92.032303 17373.0 92.372231 7916.0 93.03373 9037.0 95.049156 253286.0 95.056107 9002.0 96.020508 113146.0 105.04464 100555.0 107.012428 39770.0 107.049042 394284.0 107.120422 7929.0 111.007492 10564.0 111.043953 150839.0 121.06456 338560.0 123.922073 7043.0 125.031731 10006.0 125.059624 3246405.0 135.043961 22874298.0 135.054245 1113591.0 148.075439 110684.0 164.070236 175937.0 192.06517 1031408.0 195.413132 7629.0 220.097427 97477.0 238.106979 483768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117958 PEPMASS=260.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C12H15NO4/c1-3-17-11(14)8-13-12(15)9-5-4-6-10(7-9)16-2/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=DCKSICRIKDQGSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117958 SCANS=15524 51.481339 6316.0 59.695 6868.0 63.263889 7138.0 65.134193 6703.0 67.687218 6358.0 73.953751 8313.0 84.259743 5829.0 92.377258 8277.0 104.283974 7218.0 137.022995 34566.0 168.014038 8482.0 186.237503 7744.0 225.429077 8074.0 238.73558 7529.0 260.088959 6498019.0 278.099182 9424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117959 PEPMASS=369.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-diethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C21H20O6/c1-4-25-17-8-6-13(10-18(17)26-5-2)11-19-20(22)15-12-14(21(23)24-3)7-9-16(15)27-19/h6-12H,4-5H2,1-3H3/b19-11+ INCHIAUX=USGMNLZFSTUZPH-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117959 SCANS=15525 53.03896 5718.0 65.03904 4713.0 67.054527 14672.0 79.054657 6660.0 81.033684 5291.0 82.405457 3527.0 87.519569 2638.0 89.038612 6732.0 91.054497 22850.0 94.217453 3281.0 95.049217 31726.0 95.085632 3519.0 103.054123 7253.0 104.29377 3563.0 104.647591 2808.0 105.033333 30132.0 105.070038 4245.0 107.049187 23570.0 109.027946 4341.0 110.036079 13788.0 115.054008 13441.0 116.061546 3525.0 117.069527 13433.0 118.040916 3192.0 119.013206 22372.0 119.049019 5208.0 121.028442 28216.0 123.043999 160949.0 128.06192 3073.0 129.069992 4457.0 131.048935 17076.0 133.065002 3597.0 134.036407 36454.0 135.044235 31320.0 136.015182 25764.0 136.084198 3440.0 137.02301 13620.0 141.06955 5849.0 142.077316 3600.0 143.048615 3653.0 144.056717 6823.0 145.064346 13035.0 147.044022 5049.0 151.038727 38878.0 151.075165 39340.0 152.061768 28912.0 153.070572 10902.0 155.048676 4102.0 159.043304 3505.0 161.023209 48658.0 161.059677 6086.0 163.038651 5316.0 165.018311 85169.0 165.055176 5430.0 165.069778 28790.0 167.085754 28907.0 168.056915 4290.0 169.064667 17078.0 170.072739 4627.0 178.077026 15246.0 179.033783 498282.0 180.056961 19309.0 181.064377 19613.0 182.072083 4629.0 183.043915 5194.0 184.051788 6076.0 189.054642 17600.0 191.033783 6614.0 192.0569 15599.0 193.065445 4123.0 195.080551 41364.0 196.051483 6413.0 197.059555 47684.0 198.067383 17630.0 201.055054 13887.0 203.069931 67765.0 205.047287 3680.0 205.067291 3455.0 207.044037 6067.0 207.080032 4561.0 208.051453 23487.0 208.087036 4450.0 209.060791 7325.0 211.039627 3802.0 211.075592 12472.0 212.046677 6501.0 213.090591 12661.0 217.049683 4603.0 219.064941 43887.0 221.058945 3490.0 223.075638 28303.0 224.046082 4814.0 225.054443 53477.0 226.062775 33001.0 229.049332 3709.0 229.085663 4653.0 232.073181 16134.0 235.036606 22274.0 235.058777 3709.0 236.04628 28162.0 236.080338 3479.0 237.054596 16220.0 239.069916 108933.0 240.040817 5757.0 242.057266 15091.0 243.037125 4790.0 243.064499 46555.0 249.03801 3708.0 251.069641 19122.0 252.041962 4494.0 253.0495 65261.0 254.056793 7184.0 255.064423 37524.0 256.072662 11911.0 257.080444 106155.0 263.034515 11144.0 263.067596 4770.0 265.049591 6654.0 266.057678 30833.0 267.064941 427707.0 268.035889 6795.0 269.079773 4773.0 270.052826 5363.0 279.06369 13437.0 281.04422 79968.0 281.078217 6919.0 283.059723 52469.0 284.030945 32703.0 284.067383 22617.0 285.042084 4249.0 285.075775 16454.0 286.046448 13275.0 291.065796 4774.0 294.051361 4273.0 295.059967 357711.0 295.095215 23871.0 297.075134 22245.0 305.0802 14797.0 308.065247 3870.0 311.012817 4850.0 311.054474 227162.0 312.062439 56510.0 313.070129 277393.0 321.075012 28580.0 323.091278 23996.0 325.070587 19192.0 339.086182 14814.0 340.093964 43522.0 341.101471 280232.0 369.132782 1741853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117960 PEPMASS=368.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-diethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC INCHI=InChI=1S/C21H20O6/c1-4-25-17-8-6-13(10-18(17)26-5-2)11-19-20(22)15-12-14(21(23)24-3)7-9-16(15)27-19/h6-12H,4-5H2,1-3H3/b19-11+ INCHIAUX=USGMNLZFSTUZPH-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117960 SCANS=15526 53.039169 2599.0 69.633171 2204.0 82.401413 2849.0 91.60833 3386.0 104.291611 3682.0 105.033173 5462.0 106.041039 2670.0 126.36512 2579.0 134.036331 20634.0 165.018219 6300.0 168.057129 15775.0 179.033493 46051.0 185.166718 2444.0 196.051849 13117.0 197.059708 5727.0 211.075455 13112.0 223.039001 11442.0 225.054031 2733.0 227.070587 10290.0 239.069443 28686.0 241.048492 3667.0 252.041626 3951.0 253.049744 15307.0 255.064957 142868.0 256.073761 5750.0 266.057434 11245.0 267.065155 12918.0 281.04361 45038.0 283.059784 354006.0 284.034027 8804.0 284.067993 24214.0 286.047302 16094.0 294.050995 3910.0 295.059692 199149.0 297.076599 6014.0 311.054504 357313.0 312.062134 34008.0 323.091583 29132.0 339.085632 58190.0 340.093536 122553.0 368.124939 516143.0 369.129517 4591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117961 PEPMASS=381.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C19H16F4N2O2/c1-10-11(12-4-2-3-5-15(12)25-10)6-7-24-16(26)9-27-19-17(22)13(20)8-14(21)18(19)23/h2-5,8,25H,6-7,9H2,1H3,(H,24,26) INCHIAUX=SCLHUQNHVPZCHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117961 SCANS=15527 62.424709 3238.0 66.758293 4220.0 66.928757 2574.0 67.223587 2839.0 69.302452 3055.0 73.968742 3059.0 80.049942 4098.0 85.052452 59847.0 91.054382 15504.0 115.054153 33054.0 116.06189 6798.0 116.888 2953.0 117.057373 39897.0 117.069832 63740.0 118.065872 3695.0 129.070297 5659.0 130.065048 72739.0 131.073593 12215.0 131.085556 65792.0 132.080734 7303.0 136.242126 3845.0 139.948135 2898.0 141.069717 45383.0 142.065308 12383.0 143.072906 1159423.0 144.08046 22451.0 145.084824 18124.0 156.080872 26104.0 157.088638 51363.0 157.582993 4182.0 158.096359 5522840.0 158.612457 5225.0 163.885162 3007.0 171.104141 4261.0 250.048172 24405.0 267.027069 3554.0 318.640625 3728.0 364.096283 13239.0 381.121094 327190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117962 PEPMASS=403.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C19H16F4N2O2/c1-10-11(12-4-2-3-5-15(12)25-10)6-7-24-16(26)9-27-19-17(22)13(20)8-14(21)18(19)23/h2-5,8,25H,6-7,9H2,1H3,(H,24,26) INCHIAUX=SCLHUQNHVPZCHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117962 SCANS=15528 51.520672 3323.0 53.408779 2524.0 56.584911 2611.0 60.551571 2603.0 65.912216 2541.0 75.582008 2205.0 77.445938 2541.0 77.692734 2332.0 106.181938 2767.0 114.662064 2758.0 144.080597 2991.0 161.890518 2831.0 237.099869 21430.0 269.437103 2604.0 401.02063 3045.0 403.103546 1804012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117963 PEPMASS=425.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C19H16F4N2O2/c1-10-11(12-4-2-3-5-15(12)25-10)6-7-24-16(26)9-27-19-17(22)13(20)8-14(21)18(19)23/h2-5,8,25H,6-7,9H2,1H3,(H,24,26) INCHIAUX=SCLHUQNHVPZCHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117963 SCANS=15529 68.733223 2687.0 68.995438 5207.0 92.995728 5623.0 99.925438 8831.0 102.308952 2845.0 103.622292 2427.0 118.992737 3483.0 131.011612 16042.0 137.031158 2383.0 146.022339 11573.0 154.011139 4122.0 164.996902 255275.0 172.00087 3476.0 174.016998 51314.0 180.990509 3327.0 183.215378 2486.0 193.294403 2414.0 202.012085 191378.0 204.988831 3177.0 216.959778 3170.0 224.861847 3988.0 254.98616 5470.0 292.987854 2474.0 298.526886 2888.0 339.096436 3760.0 379.107941 21430.0 384.974487 2800.0 404.974976 14650.0 424.986359 24062.0 626.914062 2922.0 826.914001 2923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117964 PEPMASS=379.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methylindol-3-yl)ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1c(F)c(F)cc(F)c1F INCHI=InChI=1S/C19H16F4N2O2/c1-10-11(12-4-2-3-5-15(12)25-10)6-7-24-16(26)9-27-19-17(22)13(20)8-14(21)18(19)23/h2-5,8,25H,6-7,9H2,1H3,(H,24,26) INCHIAUX=SCLHUQNHVPZCHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117964 SCANS=15530 58.256229 3121.0 71.491692 2847.0 74.003357 5896.0 78.718628 2667.0 78.998497 9427.0 81.361633 2882.0 82.421883 2925.0 92.405159 3831.0 92.995758 5090.0 101.338707 3118.0 106.010323 4982.0 106.548103 3430.0 111.005234 13654.0 118.966232 23194.0 126.016121 5486.0 127.000603 4018.0 130.993805 7217.0 131.011444 202781.0 134.005371 6285.0 144.990646 93424.0 145.404877 3070.0 146.022263 147088.0 146.961334 199709.0 147.0065 79348.0 154.011261 84468.0 154.067062 4200.0 156.081375 3166.0 159.006348 14372.0 161.993774 6863.0 162.017029 37205.0 164.012634 12259.0 164.996979 2443812.0 172.001526 63438.0 174.017197 526737.0 174.95607 171300.0 175.000839 11149.0 178.991638 3827.0 182.005951 44454.0 196.021744 3146.0 202.012253 1244080.0 213.117325 3295.0 242.943619 50649.0 242.986191 3886.0 266.986786 4568.0 283.10672 5922.0 290.985413 5221.0 292.982269 5738.0 303.113312 3390.0 319.091248 3723.0 339.094971 16168.0 358.98114 4312.0 359.101471 16522.0 378.982574 61144.0 379.107025 79849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117965 PEPMASS=246.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-aminododecanedioic acid, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCCCCC(=O)O)CCCCC(=O)O INCHI=InChI=1S/C12H23NO4/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17) INCHIAUX=XYDQDGJOQQAPIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117965 SCANS=15531 55.01841 7272.0 55.054951 12802.0 57.034019 13781.0 59.04969 3122.0 64.43396 2710.0 66.926407 2812.0 67.054626 148907.0 69.070259 135719.0 71.04937 25349.0 72.932892 2965.0 72.937462 3844.0 79.021469 4859.0 79.054466 81927.0 81.070152 268638.0 83.049347 33234.0 83.085449 24510.0 85.064972 42769.0 90.288719 2781.0 90.948021 5690.0 91.054367 223469.0 93.069977 65305.0 93.497124 3276.0 95.042793 5222.0 95.049217 122905.0 95.085449 34827.0 97.06485 173195.0 99.044113 11660.0 99.080437 57090.0 101.059341 3434.0 104.282463 3628.0 105.061897 6099.0 105.069893 176547.0 107.049026 20447.0 107.085426 55050.0 109.064789 111995.0 109.101189 25599.0 111.044144 21816.0 111.080391 13432.0 112.935272 2761.0 113.059677 87546.0 115.05407 13781.0 116.909607 4396.0 118.651176 3575.0 119.085548 239001.0 121.101196 69429.0 123.080421 15682.0 123.11676 91703.0 125.059822 15214.0 126.941032 3048.0 127.075119 22962.0 129.069824 93385.0 131.085571 74931.0 133.064804 6307.0 133.101166 164807.0 134.919586 34661.0 137.096069 6908.0 137.132217 3577.0 142.077423 22546.0 147.081543 22827.0 147.116776 1028319.0 149.095993 119313.0 149.132538 4022.0 151.112152 21062.0 152.930542 11549.0 157.101135 505982.0 157.969696 3551.0 165.127365 195899.0 167.953796 47880.0 175.11171 792197.0 183.137344 3268.0 185.964249 82252.0 192.137939 13838.0 193.122253 1164736.0 208.981171 3359.0 210.148834 7274.0 211.132721 208053.0 223.552917 3151.0 228.159363 12761.0 228.902451 3454.0 229.143219 329795.0 245.967575 13192.0 246.169785 3464209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117966 PEPMASS=244.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-aminododecanedioic acid, chloride CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCCCCC(=O)O)CCCCC(=O)O INCHI=InChI=1S/C12H23NO4/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17) INCHIAUX=XYDQDGJOQQAPIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117966 SCANS=15532 58.029369 48730.0 80.050194 4050.0 83.05024 19154.0 97.065613 11839.0 110.061302 4081.0 113.179024 2452.0 124.698547 2405.0 126.092194 22670.0 136.230225 3518.0 142.658005 2172.0 161.313446 2347.0 165.127853 16979.0 180.138947 11243.0 182.154846 55601.0 200.164902 9623.0 207.075089 2664.0 208.13443 13373.0 209.117859 29790.0 226.144638 367267.0 227.12886 3926.0 244.155228 1072183.0 261.894531 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117967 PEPMASS=268.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-aminododecanedioic acid, chloride CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCCCCC(=O)O)CCCCC(=O)O INCHI=InChI=1S/C12H23NO4/c13-10(7-4-5-9-12(16)17)6-2-1-3-8-11(14)15/h10H,1-9,13H2,(H,14,15)(H,16,17) INCHIAUX=XYDQDGJOQQAPIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117967 SCANS=15533 60.679371 2329.0 66.77668 2178.0 137.8461 2044.0 166.159027 5382.0 250.141983 4416.0 251.124847 31511.0 268.151794 465914.0 268.187653 28690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117968 PEPMASS=502.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[1-(tert-butyl)(1,2,3,4-tetraazol-5-yl)][4-benzylpiperazinyl]methyl}-6-etho xyhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 INCHI=InChI=1S/C28H35N7O2/c1-5-37-22-11-12-24-21(17-22)18-23(27(36)29-24)25(26-30-31-32-35(26)28(2,3)4)34-15-13-33(14-16-34)19-20-9-7-6-8-10-20/h6-12,17-18,25H,5,13-16,19H2,1-4H3,(H,29,36) INCHIAUX=NEHSMRMOOSXSBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117968 SCANS=15534 53.025761 4989.0 56.049931 68679.0 64.47876 4075.0 65.388046 3943.0 68.049507 4328.0 69.045189 19844.0 70.065613 3880.0 71.060654 41755.0 81.045509 4782.0 82.052643 6923.0 83.060661 5261076.0 84.068138 5121.0 85.076241 8787.0 91.054398 436108.0 92.385887 4383.0 97.075951 25074.0 99.751213 4431.0 104.294022 4488.0 105.069672 18350.0 106.065369 6975.0 117.070381 4475.0 118.064423 5445.0 130.06514 15800.0 131.049332 6552.0 132.080811 21371.0 134.096497 30962.0 137.364334 4458.0 146.060028 107036.0 146.096436 5409.0 157.052475 23910.0 158.059921 85925.0 159.091949 6299.0 161.10759 8861.0 168.043701 7882.0 170.060349 6387.0 172.074982 4999.0 173.107956 43929.0 174.055481 156074.0 174.115143 2688868.0 175.062775 286623.0 175.080475 6962.0 175.122635 41730.0 177.138779 22112.0 186.054733 318716.0 187.063553 7256.0 188.070206 7868.0 190.086029 23869.0 196.074875 7606.0 197.068542 4379.0 198.055176 45287.0 200.070435 48983.0 202.086197 709757.0 203.093948 556223.0 204.06604 6727.0 214.062149 14002.0 214.086349 76861.0 215.080917 59028.0 215.096085 29094.0 216.10228 52114.0 217.096771 68632.0 226.086075 179788.0 227.092911 6359.0 228.101639 95317.0 229.097778 28666.0 230.103806 74829.0 235.084061 47757.0 239.082764 5282.0 239.115936 5121.0 241.097031 32273.0 242.093811 29725.0 243.112625 141666.0 246.803101 4134.0 255.112534 41855.0 256.107239 59477.0 257.126251 18397.0 267.11145 39421.0 268.118774 34455.0 270.095123 7781.0 270.123535 71915.0 284.139008 81143.0 285.14682 657355.0 288.09845 4492.0 298.154419 23361.0 316.131775 5329.0 326.159882 3877.0 376.201569 4897303.0 384.41449 4067.0 409.278748 4383.0 446.229279 18520.0 502.295105 14038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117969 PEPMASS=524.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[1-(tert-butyl)(1,2,3,4-tetraazol-5-yl)][4-benzylpiperazinyl]methyl}-6-etho xyhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 INCHI=InChI=1S/C28H35N7O2/c1-5-37-22-11-12-24-21(17-22)18-23(27(36)29-24)25(26-30-31-32-35(26)28(2,3)4)34-15-13-33(14-16-34)19-20-9-7-6-8-10-20/h6-12,17-18,25H,5,13-16,19H2,1-4H3,(H,29,36) INCHIAUX=NEHSMRMOOSXSBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117969 SCANS=15535 53.214809 3107.0 83.060677 244704.0 91.054443 21192.0 92.383743 3264.0 104.287849 4191.0 129.046829 2934.0 136.366837 3037.0 139.931595 3349.0 174.056107 3415.0 174.115143 245979.0 175.06279 4270.0 192.033432 3133.0 199.119919 3981.0 202.086365 49587.0 203.093704 30735.0 214.451218 3084.0 224.068176 500325.0 225.075439 5424.0 226.087021 6944.0 236.068054 72248.0 237.063522 6335.0 239.078842 86702.0 243.113052 12754.0 251.078323 12454.0 264.073792 19190.0 265.093536 4763.0 270.124969 7077.0 278.089264 24585.0 279.096039 4101.0 285.146973 89760.0 292.078644 4787.0 307.130737 17020.0 320.137482 4986.0 320.816986 3728.0 348.142731 44021.0 370.112671 3226.0 370.15213 119259.0 376.203369 28581.0 398.183807 121034.0 413.191406 5097.0 416.196259 27983.0 468.211731 757770.0 524.274414 1292888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117970 PEPMASS=500.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[1-(tert-butyl)(1,2,3,4-tetraazol-5-yl)][4-benzylpiperazinyl]methyl}-6-etho xyhydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1 INCHI=InChI=1S/C28H35N7O2/c1-5-37-22-11-12-24-21(17-22)18-23(27(36)29-24)25(26-30-31-32-35(26)28(2,3)4)34-15-13-33(14-16-34)19-20-9-7-6-8-10-20/h6-12,17-18,25H,5,13-16,19H2,1-4H3,(H,29,36) INCHIAUX=NEHSMRMOOSXSBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117970 SCANS=15536 50.178261 2942.0 62.649288 2643.0 74.900703 2459.0 81.04567 38021.0 88.383057 2330.0 97.077118 151891.0 124.821007 2349.0 128.870239 2469.0 134.600311 2696.0 158.002304 2843.0 172.040375 2880.0 183.032532 26094.0 184.028305 5849.0 197.03566 50882.0 211.051224 2685.0 212.072495 3918.0 213.067871 4583.0 226.021729 2923.0 226.0755 19897.0 279.273743 3365.0 298.535919 2828.0 345.14975 2634.0 374.189758 11651.0 400.190338 6056.0 457.262177 30084.0 500.278259 223876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117971 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Boldine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 INCHIAUX=LZJRNLRASBVRRX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117971 SCANS=15537 58.065498 16048.0 70.834244 3820.0 71.033127 3536.0 85.028458 5484.0 126.048393 5033.0 152.062927 5157.0 153.069336 10285.0 165.069794 98169.0 166.07753 71121.0 166.092941 6821.0 167.085129 10050.0 169.06424 6219.0 174.065536 4035.0 176.061035 44653.0 177.069641 1662486.0 178.077454 9702.0 179.085739 39705.0 180.057083 4694.0 181.064224 22274.0 181.101349 40681.0 182.071671 6895.0 183.079575 46258.0 189.070679 17236.0 190.076431 17130.0 191.085205 119863.0 193.065063 52033.0 194.072388 767651.0 195.079071 35239.0 197.059265 9549.0 197.09584 5501.0 201.052933 8508.0 204.057129 21924.0 205.064545 4238722.0 206.072128 149374.0 207.079636 59144.0 208.087845 34400.0 209.059708 17455.0 209.095947 136709.0 210.066238 37973.0 211.074997 170767.0 212.082916 8209.0 213.091568 5689.0 218.069977 6038.0 219.080215 66727.0 220.088531 10400.0 221.059692 113092.0 222.0672 2068146.0 223.075043 118191.0 224.083557 7796.0 225.052734 9513.0 225.090775 195053.0 226.09877 95903.0 227.069443 29574.0 233.059372 826160.0 234.06691 195498.0 235.075867 32959.0 236.082809 69899.0 237.090546 6706428.0 238.063385 7411.0 238.097717 6381.0 239.069641 610833.0 240.0784 25682.0 241.087143 6573.0 247.073654 29948.0 248.080658 5421.0 249.05368 29148.0 250.061935 479470.0 251.069901 433157.0 251.103897 22959.0 253.052139 13337.0 253.085297 204368.0 254.093231 612872.0 255.102112 20780.0 263.072571 17232.0 263.904114 5737.0 264.076569 47232.0 265.085419 4731546.0 266.093048 498579.0 267.064545 954556.0 268.072876 6731.0 269.115845 6153.0 270.086334 8468.0 279.099152 8274.0 281.079132 10325.0 282.087952 997050.0 285.111847 62591.0 297.11142 3892431.0 328.153503 5085498.0 333.999359 6400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117972 PEPMASS=327.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Boldine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 INCHIAUX=LZJRNLRASBVRRX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117972 SCANS=15538 98.984207 45686.0 104.285004 2673.0 106.757233 2645.0 118.653954 2536.0 133.634689 2445.0 174.992584 10078.0 178.078018 12924.0 179.085312 19655.0 181.064728 5705.0 189.069351 5049.0 191.085419 2771.0 195.080383 4558.0 206.073059 11200.0 207.080078 111363.0 209.059189 5623.0 209.095825 3971.0 217.064499 10108.0 219.079559 5310.0 221.095917 4908.0 223.075592 12428.0 224.083023 8872.0 232.08757 3743.0 235.074982 162426.0 236.083649 11117.0 237.090332 16674.0 251.070816 9289.0 251.105301 5782.0 252.07486 17222.0 253.085083 10660.0 263.069885 105349.0 264.078583 5886.0 265.08606 27484.0 267.100311 4570.0 269.080414 14293.0 278.092926 69637.0 279.101379 14432.0 280.069427 3513.0 280.095032 2972.0 281.079834 65132.0 281.114075 3143.0 284.10318 5751.0 295.090485 20525.0 296.102234 42693.0 297.095001 9004.0 298.142487 3668.0 312.119232 4991.0 326.137634 85793.0 327.14444 108479.0 410.363464 2314.0 506.189606 2497.0 531.875977 2445.0 585.954773 2931.0 638.835938 2845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117973 PEPMASS=326.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Boldine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 INCHIAUX=LZJRNLRASBVRRX-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117973 SCANS=15539 60.567558 2352.0 65.192123 2069.0 66.750389 2017.0 67.181831 2037.0 73.988838 2198.0 88.702927 2307.0 92.215797 2298.0 92.396111 3645.0 93.044548 2499.0 103.20871 2223.0 136.228256 2660.0 140.067612 1960.0 163.32399 2198.0 183.450409 2638.0 224.048691 5575.0 225.055573 12934.0 252.04335 8295.0 253.050598 15674.0 267.066498 10743.0 268.097443 17061.0 279.858765 3300.0 282.997528 2587.0 283.085907 4102.0 296.092865 61108.0 311.115997 54759.0 326.102386 4511.0 326.139923 25368.0 326.972412 2506.0 337.684113 2449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117974 PEPMASS=327.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(F)cc3)c2c1 INCHI=InChI=1S/C19H19FN2O2/c1-12-16(17-11-15(24-2)7-8-18(17)22-12)9-10-21-19(23)13-3-5-14(20)6-4-13/h3-8,11,22H,9-10H2,1-2H3,(H,21,23) INCHIAUX=NMIHFBVYLBSSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117974 SCANS=15540 51.0233 4870.0 55.50581 2857.0 64.005829 3571.0 68.122162 2773.0 71.029587 6114.0 71.215843 2945.0 72.3545 3243.0 80.049553 3318.0 91.054092 15694.0 98.984169 58782.0 111.824432 3140.0 115.054329 3618.0 117.069557 15649.0 123.023941 429913.0 128.061111 3241.0 129.069336 26818.0 130.06488 23996.0 131.073135 5188.0 131.085007 7074.0 132.056702 17340.0 132.080536 11352.0 143.07283 56218.0 144.08046 51078.0 145.075302 5540.0 145.088394 170101.0 146.060074 6094.0 147.067444 17401.0 147.080307 17783.0 148.075287 3968.0 156.080673 51389.0 157.088379 265516.0 158.059784 113303.0 158.09613 90637.0 160.075592 18975.0 160.111618 5878.0 161.082993 14187.0 161.095856 11964.0 162.091904 5962.0 165.053482 3562.0 166.066101 91517.0 171.080521 7030.0 172.075302 39924.0 173.083313 1389905.0 174.091049 5451.0 174.992126 6312.0 186.091492 7143.0 187.098022 18324.0 188.106674 4102679.0 198.657349 3497.0 276.082367 5030.0 277.08902 16209.0 292.112335 30287.0 309.140045 3916.0 310.12262 89822.0 327.149536 328377.0 338.647827 3116.0 348.030457 2952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117975 PEPMASS=349.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(F)cc3)c2c1 INCHI=InChI=1S/C19H19FN2O2/c1-12-16(17-11-15(24-2)7-8-18(17)22-12)9-10-21-19(23)13-3-5-14(20)6-4-13/h3-8,11,22H,9-10H2,1-2H3,(H,21,23) INCHIAUX=NMIHFBVYLBSSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117975 SCANS=15541 62.690208 2256.0 66.743027 2778.0 76.463058 2461.0 82.398033 3487.0 82.945068 3186.0 91.716927 2357.0 104.28373 3058.0 111.718742 2539.0 119.727867 2639.0 132.080536 25656.0 174.090881 10146.0 216.101639 2783.0 241.19249 2963.0 349.1315 2195661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117976 PEPMASS=325.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(F)cc3)c2c1 INCHI=InChI=1S/C19H19FN2O2/c1-12-16(17-11-15(24-2)7-8-18(17)22-12)9-10-21-19(23)13-3-5-14(20)6-4-13/h3-8,11,22H,9-10H2,1-2H3,(H,21,23) INCHIAUX=NMIHFBVYLBSSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117976 SCANS=15542 68.995354 4351.0 78.695297 2232.0 82.402542 3216.0 92.379303 2979.0 92.995407 11669.0 95.02993 19694.0 98.282043 2711.0 100.631271 2320.0 117.033867 3095.0 137.28273 2592.0 138.035873 724799.0 144.045273 45706.0 145.052887 20334.0 148.604019 2831.0 158.060867 189571.0 159.033188 4149.0 159.068573 31111.0 160.040924 2879.0 161.047028 3824.0 171.069473 3147.0 173.048096 37255.0 174.055862 52551.0 183.013382 2794.0 183.032852 4044.0 186.05629 3750.0 188.034897 15785.0 190.050339 2988.0 192.98822 3075.0 254.986282 5800.0 304.982727 56875.0 310.112091 184775.0 324.992737 28593.0 325.135742 1355014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117977 PEPMASS=371.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-fluorophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(F)cc3)c2c1 INCHI=InChI=1S/C19H19FN2O2/c1-12-16(17-11-15(24-2)7-8-18(17)22-12)9-10-21-19(23)13-3-5-14(20)6-4-13/h3-8,11,22H,9-10H2,1-2H3,(H,21,23) INCHIAUX=NMIHFBVYLBSSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117977 SCANS=15543 82.404099 2752.0 92.383163 2596.0 104.290939 3054.0 117.327591 2287.0 119.35582 2435.0 138.035965 64138.0 148.393936 2025.0 151.830139 2593.0 158.061249 9246.0 211.157684 4027.0 216.989655 3335.0 266.98819 11421.0 286.992615 2999.0 310.11203 5387.0 325.135529 169587.0 329.612549 2502.0 371.244812 2544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117978 PEPMASS=464.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4 ,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C24H30ClNO6/c1-6-31-7-8-32-23(29)19-13(2)26-16-11-24(3,4)12-17(27)21(16)20(19)14-9-15(25)22(28)18(10-14)30-5/h9-10,20,26,28H,6-8,11-12H2,1-5H3 INCHIAUX=BAXOWSLWHQXBID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117978 SCANS=15544 73.064911 4694.0 122.059967 32565.0 133.051315 3686.0 134.059723 13449.0 150.054977 231135.0 150.069153 7281.0 160.03949 22386.0 178.04985 1154279.0 184.999802 30908.0 188.10701 133613.0 189.113647 13682.0 190.122467 19251.0 199.075027 6037.0 204.065582 14158.0 204.10202 3955.0 212.070679 6535.0 216.101807 262360.0 218.080917 5543.0 218.11734 19625.0 221.104172 27251.0 226.082794 3920.0 233.189987 3836.0 234.11232 4777445.0 235.01535 6423.0 235.040283 4746.0 239.056732 5482.0 240.065552 20983.0 247.040344 4488.0 254.081085 5438.0 258.026062 4711.0 261.054138 4277.0 262.144775 7014.0 266.116547 12300.0 267.052826 28423.0 267.124725 31508.0 268.060394 21137.0 268.132874 21283.0 275.034332 39754.0 278.117157 14618.0 279.125275 7810.0 280.096313 5698.0 282.074677 43211.0 286.026978 15658.0 288.075989 5741.0 290.057983 21736.0 294.11261 18644.0 295.11972 66523.0 296.127747 67756.0 298.101257 3756.0 306.169678 2830492.0 308.128113 6411.0 309.098236 4642.0 310.14209 4894.0 314.095551 39517.0 316.071167 24531.0 318.053345 25357.0 318.983276 13496.0 323.114807 131713.0 324.122498 193536.0 330.088348 119325.0 331.094574 34061.0 338.13797 48707.0 342.054321 4884.0 342.088898 150626.0 344.067688 86974.0 358.083221 114236.0 359.091339 195084.0 372.09845 6542.0 374.11496 1503237.0 464.070282 37445.0 464.1409 4720.0 464.174408 5401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117979 PEPMASS=462.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4 ,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C24H30ClNO6/c1-6-31-7-8-32-23(29)19-13(2)26-16-11-24(3,4)12-17(27)21(16)20(19)14-9-15(25)22(28)18(10-14)30-5/h9-10,20,26,28H,6-8,11-12H2,1-5H3 INCHIAUX=BAXOWSLWHQXBID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117979 SCANS=15545 57.182838 2631.0 61.351719 2938.0 65.002892 3996.0 68.997772 3619.0 73.954491 4452.0 81.034363 5859.0 92.378967 3527.0 92.997543 3107.0 106.006187 4144.0 118.654213 3061.0 134.024445 3321.0 141.982666 2132113.0 149.047699 4964.0 150.055481 4303.0 157.006073 333826.0 160.076996 3561.0 160.101303 3104.0 161.048264 5030.0 162.056396 40288.0 170.097931 39089.0 172.076736 170399.0 173.060745 3188.0 177.078949 15931.0 186.092392 73961.0 188.108109 134309.0 188.122482 4847.0 189.079559 6021.0 190.08728 40671.0 202.087799 4928.0 210.055878 4107.0 210.11412 20406.0 213.079102 5014.0 214.087601 54155.0 214.123596 6067.0 216.066589 77168.0 216.102844 4525.0 219.08992 12153.0 222.114655 6118.0 231.090012 16649.0 232.097931 6393.0 238.051926 15256.0 262.145813 6656.0 264.102173 22594.0 265.112366 6917.0 266.118164 6266.0 278.081085 3747.0 286.143219 11449.0 288.124115 38917.0 291.053894 3447.0 292.099396 26611.0 293.105255 50662.0 294.113586 4286.0 297.014404 3403.0 301.173706 3442.0 304.155548 189999.0 320.092194 18530.0 321.101868 16315.0 330.089264 6157.0 336.123779 4438.0 340.074677 4658.0 342.052948 64662.0 356.06955 26307.0 357.077637 7577.0 372.100861 27744.0 447.144318 5775.0 455.004761 3857.0 462.169373 2805541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117980 PEPMASS=486.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4 ,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C24H30ClNO6/c1-6-31-7-8-32-23(29)19-13(2)26-16-11-24(3,4)12-17(27)21(16)20(19)14-9-15(25)22(28)18(10-14)30-5/h9-10,20,26,28H,6-8,11-12H2,1-5H3 INCHIAUX=BAXOWSLWHQXBID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117980 SCANS=15546 50.462261 3242.0 62.843288 2823.0 63.62587 3137.0 75.945267 2725.0 104.277008 3685.0 106.117378 2862.0 185.375656 2730.0 193.69339 3158.0 201.068787 2782.0 374.67926 2810.0 439.678833 3047.0 471.136871 3264.0 486.165253 3110413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117981 PEPMASS=508.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4 ,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C24H30ClNO6/c1-6-31-7-8-32-23(29)19-13(2)26-16-11-24(3,4)12-17(27)21(16)20(19)14-9-15(25)22(28)18(10-14)30-5/h9-10,20,26,28H,6-8,11-12H2,1-5H3 INCHIAUX=BAXOWSLWHQXBID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117981 SCANS=15547 50.468979 2400.0 62.713169 2636.0 66.743446 2493.0 73.954933 2855.0 92.381737 2930.0 117.367393 2518.0 141.9832 22912.0 181.109497 2435.0 195.092285 2915.0 207.896118 16313.0 270.931244 3020.0 309.181396 2568.0 409.766113 2615.0 462.169067 39092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117982 PEPMASS=458.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C(=O)c3ccccc3)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C28H27NO5/c1-29-12-11-17-13-22(33-4)28(34-5)24-18-14-20(31-2)21(32-3)15-19(18)25(26(29)23(17)24)27(30)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3 INCHIAUX=MYSNZENUPZGNLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117982 SCANS=15548 51.023479 32609.0 53.039009 133179.0 55.018478 10672.0 65.039009 11185.0 76.2882 4830.0 77.038559 17284.0 77.779282 5115.0 79.054413 6244.0 83.806877 5713.0 91.054314 302798.0 91.060913 10109.0 92.057663 6202.0 92.35672 5187.0 95.049103 66031.0 105.033432 2395652.0 136.180313 5531.0 212.211624 8233.0 220.59761 5255.0 222.090607 9211.0 223.67598 5723.0 224.107513 5599.0 233.084427 7237.0 234.09079 22716.0 235.098404 11138.0 236.106262 27461.0 237.091171 10331.0 237.115982 5833.0 238.085632 9754.0 247.100433 19647.0 248.070053 24048.0 249.076813 37852.0 250.084259 81847.0 251.093552 65551.0 252.074554 9206.0 252.101807 138257.0 253.108368 10711.0 261.080261 8340.0 261.112671 5855.0 262.085144 47523.0 263.093475 95986.0 264.06955 8352.0 264.10144 183660.0 265.075409 51633.0 265.109009 370674.0 266.081604 166538.0 266.117004 54351.0 267.127808 7239.0 268.132812 9114.0 275.093414 6710.0 276.065125 25662.0 276.099396 8666.0 277.073608 37513.0 277.10965 59896.0 278.080994 310657.0 278.117065 43734.0 279.089355 85069.0 279.125488 128604.0 280.096191 826244.0 281.103088 160083.0 289.074554 6897.0 290.080933 30694.0 291.08844 124781.0 291.123505 8224.0 292.063782 10094.0 292.096191 354118.0 293.071899 33995.0 293.104004 905126.0 294.075623 178106.0 294.112518 216533.0 294.148804 10213.0 295.119843 603014.0 296.093628 11052.0 296.12796 169286.0 297.101593 11047.0 304.058929 9479.0 304.095703 19359.0 305.102722 48752.0 306.075317 64787.0 306.111237 351852.0 307.082123 55110.0 307.12027 195615.0 308.091156 1245313.0 308.125214 69763.0 308.790192 6218.0 309.099152 303563.0 309.13623 90416.0 310.108856 6061.0 310.144379 109939.0 311.127655 10675.0 313.10199 6226.0 314.117584 11526.0 318.076172 32157.0 319.082397 26920.0 320.091064 56924.0 321.098877 327299.0 322.069275 36265.0 322.10672 290121.0 323.11438 572253.0 324.122742 692610.0 325.108673 12587.0 326.115845 24131.0 328.134552 7085.0 332.09259 29108.0 334.108643 65617.0 335.077881 19022.0 335.120667 20491.0 336.088867 14046.0 336.128235 87958.0 337.091553 98135.0 337.132629 22725.0 338.138611 850983.0 339.147766 237973.0 340.093231 7600.0 340.133118 35076.0 341.101227 12844.0 341.142059 18668.0 342.110535 74527.0 350.100525 149740.0 351.118073 66934.0 352.116852 976347.0 353.107025 18892.0 353.161682 351071.0 354.110962 231332.0 354.158691 7299.0 355.119476 25724.0 356.128296 60867.0 357.135437 18936.0 364.131439 62570.0 365.139618 23438.0 366.110107 66152.0 366.147766 62920.0 367.141479 1903361.0 368.128723 109023.0 369.138062 111418.0 370.105988 325387.0 371.152496 17344.0 372.11618 7750.0 372.162842 11371.0 379.158112 94239.0 380.140869 68499.0 381.093201 7167.0 381.145752 11660.0 382.106171 40428.0 382.145752 34788.0 383.154694 53905.0 384.121552 442070.0 385.127625 141815.0 386.132385 5968.0 393.131195 10720.0 394.099487 22549.0 394.142395 41660.0 395.148224 275921.0 396.121887 335632.0 397.127991 83588.0 398.141571 144917.0 399.145142 187565.0 400.156616 93686.0 409.127441 10372.0 410.175781 173438.0 411.142151 104222.0 412.11496 221919.0 413.122803 70936.0 414.169342 58665.0 415.14267 10585.0 425.160828 10347.0 426.128479 144694.0 427.137634 118670.0 428.148468 1673006.0 429.192719 51188.0 430.200684 46895.0 441.188477 277139.0 442.164185 229668.0 443.097748 6608.0 443.11795 12665.0 443.171356 828706.0 458.195435 8563183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117983 PEPMASS=457.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenyl(1,2,9,10-tetramethoxy-6-methyl-5,6-dihydro-4H-dibenzo[de,g]quinolin-7-yl)methanone CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(C(=O)c3ccccc3)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C INCHI=InChI=1S/C28H27NO5/c1-29-12-11-17-13-22(33-4)28(34-5)24-18-14-20(31-2)21(32-3)15-19(18)25(26(29)23(17)24)27(30)16-9-7-6-8-10-16/h6-10,13-15H,11-12H2,1-5H3 INCHIAUX=MYSNZENUPZGNLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117983 SCANS=15549 53.03896 2724.0 53.58144 2793.0 57.23185 2694.0 65.696007 2856.0 65.890457 2805.0 73.93885 2908.0 75.002441 2579.0 91.054352 17907.0 91.863274 2852.0 104.266037 3097.0 105.03344 43455.0 118.6353 4165.0 142.111298 2763.0 185.400558 2971.0 251.094299 6706.0 252.10257 6565.0 256.515961 2802.0 278.082245 5583.0 278.115295 3711.0 279.089722 13050.0 280.0961 16370.0 292.096436 11197.0 294.111969 21381.0 304.09906 4487.0 306.075775 6212.0 306.114929 23710.0 308.091736 18317.0 318.073975 3299.0 322.106812 44360.0 323.12616 5805.0 334.109253 14522.0 335.130066 59292.0 336.133148 12957.0 338.115051 11056.0 338.155731 6417.0 339.126678 4738.0 348.132721 3066.0 349.136169 11703.0 350.116516 31891.0 351.126556 37694.0 352.157684 8391.0 354.149445 12496.0 356.128265 6602.0 363.125824 16240.0 364.131653 16204.0 365.141693 54349.0 366.110687 13258.0 366.150513 126222.0 367.121124 15132.0 368.12912 16870.0 370.141449 3231.0 378.111267 6508.0 379.119598 13879.0 380.137787 18532.0 381.135956 6497.0 382.145477 43048.0 383.11319 3518.0 384.122528 42735.0 392.128082 12984.0 393.137238 16725.0 394.143616 247601.0 396.159454 16960.0 398.139282 15722.0 399.146606 3418.0 409.167145 121587.0 410.138763 73646.0 424.154846 11456.0 425.161896 6539.0 426.132202 17672.0 440.185181 211923.0 442.163727 84178.0 445.880768 2972.0 457.188263 641726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117984 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxyquinoline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc2ccccc2n1 INCHI=InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) INCHIAUX=LISFMEBWQUVKPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117984 SCANS=15550 63.023659 3586.0 66.74881 4366.0 75.023071 6705.0 77.039101 19225.0 91.054047 16998.0 92.384857 4849.0 104.295326 4283.0 118.065353 13218.0 123.022331 4875.0 128.049332 3238041.0 129.04454 15722.0 145.052719 8454.0 145.593018 4644.0 145.605759 9900.0 146.059891 19648912.0 146.51564 15226.0 148.064178 16380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117985 PEPMASS=168.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxyquinoline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc2ccccc2n1 INCHI=InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) INCHIAUX=LISFMEBWQUVKPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117985 SCANS=15551 53.939671 8585.0 55.934799 18332.0 56.54454 1805.0 67.93528 8371.0 68.963112 2610.0 72.93737 4808.0 82.398804 2051.0 83.526154 2248.0 84.959839 137083.0 85.945862 2558.0 85.963257 26687.0 86.973221 3300.0 88.968269 8153.0 102.970169 23999.0 103.973396 4601.0 113.963211 7252.0 117.935638 2059.0 118.943359 3224.0 120.980812 3872.0 122.968536 3944.0 125.984917 2643.0 126.955254 39460.0 128.95076 35881.0 131.974335 2501.0 140.951111 10844.0 143.995697 3197.0 144.965759 28818.0 145.467484 2274.0 146.96109 17446.0 146.972961 3227.0 150.128555 2044.0 159.968811 3233.0 167.981644 3276.0 168.041763 9406.0 169.976456 3148.0 224.378021 2025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117986 PEPMASS=441.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 2-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}cyc lohexanecarboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1 INCHI=InChI=1S/C22H27F3N2O4/c1-13-15(18-11-14(30-2)7-8-19(18)27-13)9-10-26-20(28)16-5-3-4-6-17(16)21(29)31-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28) INCHIAUX=ZUXLEFNPFXHKRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117986 SCANS=15552 65.038834 18400.0 67.054604 67613.0 70.02906 57188.0 78.573341 12241.0 79.054428 683066.0 80.627022 11687.0 81.070068 10362227.0 81.259216 15745.0 82.073463 13905.0 91.054314 92869.0 92.203453 11490.0 95.056396 10641.0 98.059921 26172.0 104.292389 11490.0 109.064613 465513.0 115.054199 20922.0 117.057114 18065.0 117.069794 69117.0 119.085213 19994.0 124.727913 10853.0 128.061661 46581.0 129.069611 127315.0 130.064896 116821.0 131.072647 44543.0 131.084991 45128.0 132.057022 103561.0 132.080856 86418.0 141.069458 15350.0 143.072632 265365.0 143.084686 17915.0 144.080307 219615.0 145.065262 18272.0 145.088272 706589.0 146.059784 26918.0 146.07283 14752.0 147.067673 92124.0 147.080215 162397.0 152.106628 81986.0 154.086517 12517.0 156.080444 287782.0 157.088348 1360474.0 158.059708 423128.0 158.096039 479306.0 160.075211 110045.0 160.111938 53798.0 161.082626 46027.0 161.096268 55224.0 162.091461 20887.0 171.080109 76896.0 172.075256 208281.0 173.083252 7757155.0 180.101593 150940.0 186.091415 23380.0 187.098709 103153.0 187.441513 26987.0 188.106628 38118276.0 188.775681 22427.0 205.098892 19221.0 205.133102 454152.0 209.077789 106523.0 237.072876 595670.0 237.099106 25066.0 280.116211 78036.0 324.158173 23925.0 341.18512 8473887.0 424.171478 49566.0 441.198486 2074881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117987 PEPMASS=463.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 2-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}cyc lohexanecarboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1 INCHI=InChI=1S/C22H27F3N2O4/c1-13-15(18-11-14(30-2)7-8-19(18)27-13)9-10-26-20(28)16-5-3-4-6-17(16)21(29)31-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28) INCHIAUX=ZUXLEFNPFXHKRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117987 SCANS=15553 51.202511 9777.0 53.116982 9455.0 56.570179 9560.0 96.839432 11242.0 123.385437 11395.0 145.088348 11404.0 157.088013 47583.0 173.083542 229476.0 176.068085 173930.0 182.057266 22235.0 188.106598 1368218.0 210.088409 48406.0 363.165497 168898.0 448.153625 88841.0 460.613556 49136.0 463.180573 38098876.0 465.768219 45609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117988 PEPMASS=485.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 2-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}cyc lohexanecarboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1 INCHI=InChI=1S/C22H27F3N2O4/c1-13-15(18-11-14(30-2)7-8-19(18)27-13)9-10-26-20(28)16-5-3-4-6-17(16)21(29)31-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28) INCHIAUX=ZUXLEFNPFXHKRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117988 SCANS=15554 51.894489 2279.0 67.021317 2464.0 68.995247 14177.0 73.968643 2726.0 82.415756 2607.0 82.422371 2605.0 152.071838 554565.0 209.567825 9239.0 339.171478 172457.0 411.212067 2529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117989 PEPMASS=439.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 2-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}cyc lohexanecarboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1 INCHI=InChI=1S/C22H27F3N2O4/c1-13-15(18-11-14(30-2)7-8-19(18)27-13)9-10-26-20(28)16-5-3-4-6-17(16)21(29)31-12-22(23,24)25/h7-8,11,16-17,27H,3-6,9-10,12H2,1-2H3,(H,26,28) INCHIAUX=ZUXLEFNPFXHKRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117989 SCANS=15555 52.73867 2861.0 58.604961 2734.0 68.995491 69932.0 73.970703 2986.0 92.398712 3125.0 99.006042 27191.0 121.180702 3052.0 124.076668 33086.0 127.350647 2815.0 150.05603 6432.0 152.071762 2809796.0 154.993195 3990.0 158.061325 13969.0 173.048126 6861.0 174.056381 27584.0 186.055908 28244.0 208.390427 14042.0 216.987762 3479.0 266.987885 3971.0 304.983856 11337.0 332.977814 3633.0 339.171783 276847.0 352.984894 3416.0 354.978912 25880.0 378.979156 6519.0 418.981995 5494.0 438.989838 4906.0 439.148163 87177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117990 PEPMASS=360.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-decyl-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCn1c(C)c(C(=O)OCC)c2cc(O)ccc21 INCHI=InChI=1S/C22H33NO3/c1-4-6-7-8-9-10-11-12-15-23-17(3)21(22(25)26-5-2)19-16-18(24)13-14-20(19)23/h13-14,16,24H,4-12,15H2,1-3H3 INCHIAUX=OUOYYPNXOHMEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117990 SCANS=15556 53.00251 13137.0 53.138321 2942.0 55.054722 15420.0 57.07037 217016.0 69.070259 7290.0 71.085861 45162.0 79.054161 3715.0 83.08535 3024.0 85.101334 18401.0 91.054443 4705.0 92.476273 3078.0 98.559837 3100.0 103.054092 4963.0 106.064728 7031.0 117.056549 4429.0 118.064888 19409.0 120.080727 80306.0 121.5532 3161.0 128.276962 2939.0 130.065201 7379.0 131.072739 3500.0 132.080963 40139.0 133.05217 89116.0 134.060318 7363.0 134.095749 3576.0 144.080887 43799.0 146.060013 153134.0 146.072449 6817.0 146.095749 10354.0 147.067764 180231.0 148.075546 600505.0 158.071442 4005.0 158.096939 3553.0 159.068146 3957.0 160.075592 1174837.0 161.083298 94523.0 162.091202 227698.0 162.104187 4284.0 174.054886 996781.0 174.090088 63181.0 175.099167 21269.0 176.10701 58544.0 187.098648 4379.0 188.07016 5573.0 188.106796 49420.0 189.11322 3348.0 190.122498 33122.0 191.056091 6086.0 192.065033 4249.0 193.073257 18176.0 202.122375 37551.0 204.06543 95784.0 205.070267 6977.0 206.079208 11422.0 216.13797 22110.0 230.153564 22741.0 233.100845 4184.0 234.112579 5277.0 244.169998 21389.0 258.185059 13077.0 270.221436 17004.0 272.200684 104674.0 286.216949 20689.0 287.223907 89625.0 288.231628 172996.0 314.210876 1458748.0 316.262878 55077.0 328.967926 3022.0 331.214508 6511.0 332.177246 5340.0 332.221588 144540.0 360.252747 2156608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117991 PEPMASS=382.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-decyl-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCn1c(C)c(C(=O)OCC)c2cc(O)ccc21 INCHI=InChI=1S/C22H33NO3/c1-4-6-7-8-9-10-11-12-15-23-17(3)21(22(25)26-5-2)19-16-18(24)13-14-20(19)23/h13-14,16,24H,4-12,15H2,1-3H3 INCHIAUX=OUOYYPNXOHMEAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117991 SCANS=15557 64.241142 2152.0 92.333237 2160.0 92.365997 2959.0 136.196396 2594.0 140.319061 2465.0 171.375259 2267.0 190.995682 2590.0 205.424927 2681.0 329.564545 2960.0 382.233887 253469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117992 PEPMASS=243.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1)c1ccccc1 INCHI=InChI=1S/C15H11ClO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8- INCHIAUX=ABGIIXRNMHUKII-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117992 SCANS=15558 53.039139 12222.0 56.965271 128972.0 57.070499 5129.0 66.64225 3268.0 67.096741 3345.0 68.997673 5125.0 69.070297 12303.0 71.952293 13901.0 74.09697 23751.0 74.975281 3128.0 75.100189 3924.0 79.054802 5577.0 81.033691 3855.0 83.245552 2958.0 91.054382 283047.0 92.373848 3278.0 95.049217 35904.0 102.046387 171603.0 103.054169 96617.0 104.282028 4172.0 105.033508 619287.0 107.049561 4869.0 111.998848 3985.0 113.015297 16408.0 115.005302 6435.0 119.996552 22411.0 121.004402 19895.0 125.015778 5300.0 125.025513 5612.0 128.012909 3243.0 129.002045 106673.0 129.044159 6230.0 130.008728 6781.0 130.018036 20226.0 131.049179 162223.0 131.504929 4432.0 133.004562 18632.0 134.030106 4251.0 137.01532 1282125.0 138.007294 112389.0 138.034088 3571.0 138.995041 5024.0 139.022675 42747.0 140.510147 65488.0 141.010101 39651.0 142.009384 42140.0 143.017776 3670.0 146.030579 13686.0 147.012711 31787.0 147.038467 14512.0 148.028076 654256.0 149.026749 4318.0 149.050262 3532.0 149.515137 61389.0 150.033966 3821.0 150.530975 7245.0 151.02301 63881.0 152.017319 6963.0 154.017609 7881.0 157.033371 855288.0 158.030548 65619.0 158.520874 15951.0 159.536102 144536.0 160.027847 103126.0 161.022964 5312.0 161.044067 15284.0 162.530518 14686.0 163.022919 48747.0 165.010101 2463369.0 166.038834 44245.0 167.036484 23076.0 168.541397 104899.0 169.033554 108424.0 169.050293 11038.0 169.538345 5183.0 170.050064 57494.0 171.0439 29442.0 171.535812 13450.0 172.028076 236426.0 174.530807 16851.0 178.040634 11714.0 178.077484 10972.0 179.054062 303227.0 179.084732 22573.0 180.050827 12086.0 180.093384 18989.0 180.54155 6773.0 181.033325 142554.0 181.063171 7274.0 181.556152 16932.0 182.049377 16686.0 183.029236 18472.0 183.536316 41494.0 188.059311 58780.0 190.038239 12841.0 190.562088 50451.0 191.054169 84402.0 192.541626 56250.0 195.045074 4202.0 200.059174 159156.0 201.546707 38601.0 202.561172 38368.0 204.049026 5161.0 206.40155 3645.0 207.079468 23800.0 208.08902 23786.0 209.064529 451499.0 211.567307 58850.0 213.053391 5348.0 215.062195 22607.0 216.982498 4387.0 218.045273 5072.0 218.069916 269104.0 220.57251 492402.0 223.07489 24162.0 225.007828 5236.0 225.046341 90089.0 227.069504 13447.0 228.032654 13388.0 229.577805 149014.0 230.088577 11702.0 232.080505 104752.0 234.991074 66829.0 241.086044 7748.0 241.596375 11561.0 243.05687 1722035.0 243.287384 97318.0 243.588364 12078.0 251.068283 5152.0 253.001724 176371.0 261.040161 5482.0 265.122833 4936.0 271.012695 21341.0 276.020386 4355.0 299.603241 3599.0 369.532837 3597.0 491.079712 3438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117993 PEPMASS=337.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-(methylamino)-1,3-thiazole-4-carboxam ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc(OC)c(OC)c2)s1 INCHI=InChI=1S/C14H16N4O4S/c1-16-14-17-10(11(15)19)13(23-14)18-12(20)7-4-5-8(21-2)9(6-7)22-3/h4-6H,1-3H3,(H2,15,19)(H,16,17)(H,18,20) INCHIAUX=YOEYAHAJBNRCQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117993 SCANS=15559 50.01569 2940.0 51.023392 15246.0 53.036121 5476.0 53.039028 117402.0 55.018261 7163.0 65.039047 42497.0 66.04303 4925.0 66.046768 107301.0 66.743118 3199.0 67.054573 4783.0 68.025948 5505.0 68.997414 43489.0 69.033791 32277.0 73.951591 3030.0 75.044212 5846.0 77.038834 29484.0 78.046738 4144.0 79.018066 15518.0 79.054482 362219.0 81.014252 3636.0 81.033813 27265.0 81.070129 77186.0 82.041443 28445.0 83.049057 16572.0 84.055634 5745.0 84.959778 16441.0 85.028427 5863.0 91.054413 30671.0 92.025391 23111.0 94.041367 190483.0 95.012733 4427.0 95.049217 56189.0 97.028053 5554.0 98.036163 46817.0 99.044098 3921.0 105.033531 37755.0 105.044487 14093.0 107.01239 12527.0 107.048889 29568.0 109.028442 77894.0 109.064743 186948.0 110.035782 5004.0 111.007622 44923.0 111.043663 3546.0 113.05899 3226.0 115.074944 2756.0 121.028542 41025.0 122.03614 256234.0 125.059357 6553.0 126.031113 126359.0 128.026825 3736.0 135.043869 11304.0 137.023224 12234.0 137.059433 17471.0 140.046371 3824.0 141.054932 32616.0 154.025269 25418.0 155.070099 213168.0 157.968323 4347.0 165.054474 5702937.0 166.057755 22305.0 173.780579 2651.0 174.032684 20383.0 176.070602 4460.0 243.830978 3139.0 256.882111 2940.0 319.085327 11909.0 320.069305 365504.0 337.097809 21862.0 337.162567 5460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117994 PEPMASS=359.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-(methylamino)-1,3-thiazole-4-carboxam ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc(OC)c(OC)c2)s1 INCHI=InChI=1S/C14H16N4O4S/c1-16-14-17-10(11(15)19)13(23-14)18-12(20)7-4-5-8(21-2)9(6-7)22-3/h4-6H,1-3H3,(H2,15,19)(H,16,17)(H,18,20) INCHIAUX=YOEYAHAJBNRCQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117994 SCANS=15560 63.440128 2489.0 66.740189 2688.0 96.190308 2340.0 104.279099 2917.0 115.681969 2246.0 136.206268 3045.0 151.132523 2846.0 161.945953 2336.0 165.054672 15245.0 181.788834 2377.0 227.912796 2510.0 316.072662 4786.0 335.845978 2575.0 342.052734 17994.0 359.077545 741827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117995 PEPMASS=335.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-(methylamino)-1,3-thiazole-4-carboxam ide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc(OC)c(OC)c2)s1 INCHI=InChI=1S/C14H16N4O4S/c1-16-14-17-10(11(15)19)13(23-14)18-12(20)7-4-5-8(21-2)9(6-7)22-3/h4-6H,1-3H3,(H2,15,19)(H,16,17)(H,18,20) INCHIAUX=YOEYAHAJBNRCQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117995 SCANS=15561 55.029709 14883.0 57.97525 151940.0 69.009201 3565.0 79.989037 2298.0 90.317627 2150.0 92.383873 2997.0 96.020187 59072.0 96.986526 32329.0 99.002617 3192.0 99.166862 2426.0 101.017517 18734.0 104.291763 3331.0 106.306038 2438.0 111.001717 4211.0 111.997681 4503.0 113.005127 10598.0 114.99736 2678.0 121.015732 3305.0 122.022461 2702.0 123.186287 2396.0 126.013 14529.0 127.020988 17549.0 128.028793 14836.0 136.038803 2702.0 138.984787 19023.0 154.007996 135582.0 155.003296 10685.0 160.038818 2490.0 170.027115 34975.0 180.067062 3657.0 200.644547 2694.0 203.04567 3790.0 208.333008 2546.0 208.664108 4908.0 208.685089 5115.0 219.023911 4215.0 244.018402 3464.0 262.029999 17462.0 276.04541 3294.0 277.05304 12679.0 292.076599 38527.0 320.058594 4298.0 335.08194 336629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117996 PEPMASS=406.217 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vinblastine sulfate CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1 INCHI=InChI=1S/C46H58N4O9/c1-8-43(54)23-27-24-49(25-43)19-15-29-28-13-10-11-14-32(28)47-37(29)36(38(52)57-6)35(27)30-21-31-33(22-34(30)56-5)48(4)40-45(31)17-20-50-18-12-16-44(9-2,39(45)50)41(59-26(3)51)46(40,55)42(53)58-7/h10-14,16,21-22,27,35-36,39-41,47,54-55H,8-9,15,17-20,23-25H2,1-7H3/t27-,35+,36?,39-,40+,41+,43-,44+,45+,46-/m0/s1 INCHIAUX=KPPBSXVQPGVPRR-ALERMRKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117996 SCANS=15562 57.034111 305038.0 58.06562 874060.0 65.039009 47125.0 67.054649 1078011.0 68.049873 1390687.0 68.997581 53169.0 69.033813 60207.0 69.057671 40810.0 69.070183 408361.0 70.065468 820801.0 71.049263 40901.0 71.073174 142103.0 72.081001 150457.0 79.041786 39898.0 79.054527 1988742.0 80.049667 623830.0 80.057877 41764.0 81.057587 58794.0 81.070137 1604483.0 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SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vinblastine sulfate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1 INCHI=InChI=1S/C46H58N4O9/c1-8-43(54)23-27-24-49(25-43)19-15-29-28-13-10-11-14-32(28)47-37(29)36(38(52)57-6)35(27)30-21-31-33(22-34(30)56-5)48(4)40-45(31)17-20-50-18-12-16-44(9-2,39(45)50)41(59-26(3)51)46(40,55)42(53)58-7/h10-14,16,21-22,27,35-36,39-41,47,54-55H,8-9,15,17-20,23-25H2,1-7H3/t27-,35+,36?,39-,40+,41+,43-,44+,45+,46-/m0/s1 INCHIAUX=KPPBSXVQPGVPRR-ALERMRKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117997 SCANS=15563 57.033741 5704.0 58.065639 91130.0 65.039062 10744.0 66.737503 5879.0 67.041924 8142.0 67.05468 98064.0 68.049942 53005.0 68.808167 4546.0 69.057114 5467.0 69.070137 33977.0 70.065567 62307.0 72.081001 25816.0 74.921417 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262.120911 10355.0 262.14856 7764.0 263.12442 8973.0 263.154236 74086.0 264.102142 7126.0 264.136932 24763.0 265.136505 22189.0 265.170532 65064.0 266.116333 25113.0 266.143646 17317.0 267.151215 9594.0 268.094513 7972.0 268.130493 5496.0 269.166382 7170.0 270.113678 42647.0 271.124298 6636.0 272.127747 119164.0 273.139496 8546.0 274.145111 7439.0 275.120422 9042.0 275.154816 32661.0 276.133575 7788.0 277.136139 27411.0 277.170319 96343.0 278.116241 19249.0 278.152191 20475.0 279.11795 7339.0 279.148682 38096.0 281.165741 56736.0 283.122284 8781.0 283.180084 22054.0 284.128876 60286.0 285.138336 6658.0 289.135651 26964.0 290.144989 10645.0 291.149353 33359.0 292.165039 23133.0 293.165558 35601.0 295.121796 12733.0 295.180054 125067.0 296.13028 24976.0 297.137604 23466.0 298.110901 9677.0 298.145874 23993.0 299.117371 18872.0 299.152924 6575.0 300.126068 28691.0 301.134796 23688.0 302.14267 11031.0 303.14978 29555.0 304.159424 25758.0 305.12735 9513.0 305.163422 95044.0 306.173309 12280.0 307.181122 9477.0 308.162506 6705.0 309.134613 8564.0 310.145416 20803.0 311.118347 22389.0 311.153961 27827.0 312.126587 25698.0 312.161865 6810.0 313.133667 32135.0 314.140289 20346.0 315.149597 34687.0 316.157867 8646.0 317.165833 6654.0 319.180878 25690.0 321.161316 11845.0 321.195526 45499.0 322.14444 7257.0 323.177338 51026.0 324.125427 11369.0 325.132172 47652.0 326.142334 35364.0 327.14801 44954.0 328.15802 28182.0 329.163879 57346.0 331.181396 11217.0 333.160339 12333.0 335.174896 6653.0 337.145813 20465.0 337.192474 65979.0 338.141052 26681.0 339.110352 10432.0 339.150757 28405.0 340.118042 7800.0 340.159149 12869.0 341.124725 7683.0 341.165253 43128.0 343.182068 28567.0 347.177155 8890.0 349.190918 35314.0 350.137146 7393.0 351.153198 6038.0 352.156097 9774.0 353.186432 91617.0 355.145294 16346.0 355.201355 413979.0 357.15979 9093.0 365.18277 9573.0 367.182343 26309.0 369.161194 12127.0 379.1987 6025.0 406.195343 8932.0 407.206482 9942.0 409.211029 10394.0 448.236084 20172.0 450.256104 9726.0 462.253662 21313.0 464.272675 7449.0 469.233551 12246.0 490.243744 8284.0 510.274445 8799.0 522.274414 21937.0 524.288025 7020.0 540.286804 24981.0 542.302917 70880.0 649.371338 51625.0 664.006958 5454.0 715.693848 5531.0 719.38501 5893.0 733.396484 11004.0 751.405396 183957.0 793.416626 93631.0 811.427124 3380444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117998 PEPMASS=476.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="oxolan-2-ylmethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C1C(C(=O)OCC2CCCO2)=C(C)NC2=C1C(=O)CCC2 INCHI=InChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3 INCHIAUX=LJEOYORKUIBZCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117998 SCANS=15564 62.453381 2872.0 65.160172 2923.0 66.743896 2874.0 67.054688 6116.0 82.771942 3532.0 85.064842 3875.0 89.762253 2795.0 104.257629 2999.0 105.717934 2904.0 118.657257 3157.0 130.960068 2899.0 150.788284 3132.0 160.075516 74083.0 162.091293 15016.0 164.415787 2983.0 178.049881 4342.0 188.070465 90744.0 198.369827 2966.0 204.684891 2925.0 206.080887 999340.0 212.954254 91381.0 224.071182 3399.0 224.10704 14782.0 235.098511 17047.0 237.197433 3045.0 239.093826 13769.0 251.065155 4225.0 251.093887 30816.0 252.101517 82117.0 263.093231 29524.0 264.101868 13010.0 265.074127 3157.0 266.117737 15684.0 274.994019 3262.0 279.088806 6065.0 280.096405 53426.0 286.997314 3467.0 288.000549 3404.0 290.138031 277608.0 294.112061 42614.0 302.016266 6314.0 302.988495 71942.0 314.016846 101170.0 315.994476 31540.0 330.011658 290404.0 331.020203 46053.0 341.003448 4513.0 342.011871 197166.0 343.990845 490391.0 358.005524 33075.0 359.013702 55804.0 374.037781 1545005.0 476.095215 10958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010117999 PEPMASS=474.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="oxolan-2-ylmethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C1C(C(=O)OCC2CCCO2)=C(C)NC2=C1C(=O)CCC2 INCHI=InChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3 INCHIAUX=LJEOYORKUIBZCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010117999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010117999 SCANS=15565 50.480301 3372.0 53.674809 2724.0 55.171711 2879.0 63.338421 2714.0 68.689323 2869.0 78.918648 2951826.0 79.823914 3291.0 92.400124 3761.0 96.929443 25893.0 118.679153 3281.0 120.045303 4089.0 121.029099 5162.0 130.066544 18774.0 136.241913 3776.0 142.26857 3032.0 144.045654 6028.0 146.05986 21061.0 148.040009 44619.0 154.581863 3018.0 154.950592 3386.0 158.060898 120247.0 160.07666 27222.0 162.055969 35333.0 166.907715 2831.0 170.947464 3007.0 174.055603 43322.0 184.96048 117706.0 186.054901 22104.0 188.035629 6174.0 191.058792 5042.0 203.058716 40139.0 223.049423 15352.0 228.950287 70781.0 235.048279 43401.0 288.124023 892397.0 339.998077 6725.0 372.0242 20438.0 474.092133 247521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118000 PEPMASS=498.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="oxolan-2-ylmethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C1C(C(=O)OCC2CCCO2)=C(C)NC2=C1C(=O)CCC2 INCHI=InChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3 INCHIAUX=LJEOYORKUIBZCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118000 SCANS=15566 51.08884 2827.0 53.600632 2755.0 66.744873 2699.0 82.40506 4576.0 91.286331 2438.0 92.383873 3409.0 95.192673 2608.0 104.292793 3295.0 116.321587 2621.0 118.672523 2957.0 128.395157 3096.0 136.218292 3430.0 136.822556 2807.0 141.085251 2788.0 177.197479 2948.0 178.524994 3639.0 184.073044 14264.0 197.082397 4709.0 206.080826 17420.0 225.077805 15140.0 228.062302 6049.0 234.090744 3581.0 235.100159 3153.0 252.099182 3971.0 274.914581 3131.0 280.092468 3324.0 310.73877 2947.0 414.028168 11085.0 476.951782 4208.0 498.087738 3423258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118001 PEPMASS=520.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="oxolan-2-ylmethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C1C(C(=O)OCC2CCCO2)=C(C)NC2=C1C(=O)CCC2 INCHI=InChI=1S/C23H26BrNO5/c1-13-20(23(27)30-12-15-5-4-10-29-15)21(16-11-14(24)8-9-19(16)28-2)22-17(25-13)6-3-7-18(22)26/h8-9,11,15,21,25H,3-7,10,12H2,1-2H3 INCHIAUX=LJEOYORKUIBZCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118001 SCANS=15567 55.695629 2640.0 59.906609 2754.0 73.96402 2551.0 78.918533 74029.0 78.926666 3257.0 104.30204 2424.0 112.985527 3021.0 136.232101 3227.0 208.134735 13185.0 288.123535 18606.0 377.134674 3086.0 474.091919 18207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118002 PEPMASS=346.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO6/c1-22-14-9-12(10-15(23-2)16(14)24-3)17(20)19-13-7-5-11(6-8-13)18(21)25-4/h5-10H,1-4H3,(H,19,20) INCHIAUX=IXKWTAAJCJAUIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118002 SCANS=15568 50.4319 4176.0 53.002831 4477.0 53.039051 5605.0 55.018391 21095.0 55.054661 9153.0 57.033951 5540.0 61.72464 5681.0 65.038918 251607.0 66.046791 31853.0 67.018387 5086.0 67.054573 49964.0 68.026077 23877.0 68.997452 18322.0 69.033974 32636.0 69.037331 3701.0 71.013 4552.0 71.049347 9252.0 75.023132 26247.0 75.04422 27322.0 77.038933 16753.0 78.046501 25364.0 79.018028 16761.0 79.054443 491113.0 81.02803 8119.0 81.033653 279108.0 81.070061 292854.0 82.041458 15936.0 83.012848 7370.0 83.049423 57294.0 85.028458 21801.0 87.733452 4567.0 90.033897 18060.0 91.054337 104587.0 92.025757 24171.0 93.033508 212966.0 94.041237 112840.0 95.049156 165001.0 96.020287 7638.0 96.056931 216082.0 97.02813 6943.0 97.064613 20944.0 99.043694 15697.0 103.017792 123672.0 105.033333 22940.0 105.044342 18476.0 106.041008 8119.0 106.065041 21756.0 107.012627 24525.0 107.049004 77598.0 108.020508 9878.0 108.056839 85321.0 109.02832 111563.0 109.06469 527606.0 110.035957 17011.0 111.043907 254882.0 111.080482 95521.0 113.023018 54130.0 113.059418 66958.0 118.027992 5045.0 119.012398 10139.0 119.03653 34426.0 120.020439 37685.0 121.028412 53342.0 121.038239 6645.0 121.064178 6550.0 122.036217 290666.0 122.059837 717842.0 123.043823 170153.0 124.051781 659528.0 124.059593 10996.0 125.059807 92969.0 126.03212 4724.0 126.067383 33418.0 127.038429 18710.0 128.04657 102094.0 134.059891 27200.0 135.0439 183568.0 135.055466 6321.0 137.022995 96158.0 137.048386 8104.0 137.059723 156675.0 138.067398 841614.0 139.038849 1488128.0 139.075119 844663.0 140.047089 5670.0 141.018204 102884.0 141.054291 17414.0 143.070099 33193.0 146.010315 9171.0 146.023376 245190.0 150.040451 8476.0 150.054733 638076.0 151.038757 98594.0 152.0466 1010601.0 153.054611 66262.0 154.062225 7921865.0 155.034317 7786.0 155.070709 5448.0 156.041382 202934.0 159.053986 5886.0 163.049683 74651.0 167.03392 5866.0 167.070343 17318.0 169.085663 3423611.0 170.056519 5776.0 178.049606 678331.0 180.042068 8273.0 184.036453 86835.0 185.081009 70998.0 191.080994 5346.0 195.064926 4736192.0 196.067841 8813.0 208.988266 9933.0 210.11264 9713.0 287.114929 5765.0 314.102783 9378.0 346.127625 4308002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118003 PEPMASS=344.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO6/c1-22-14-9-12(10-15(23-2)16(14)24-3)17(20)19-13-7-5-11(6-8-13)18(21)25-4/h5-10H,1-4H3,(H,19,20) INCHIAUX=IXKWTAAJCJAUIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118003 SCANS=15569 59.444778 2856.0 60.550499 3304.0 63.023361 5597.0 65.002861 55963.0 65.03923 45178.0 67.018303 17950.0 68.99781 10435.0 73.973373 2937.0 79.018677 25779.0 81.034363 112456.0 83.013268 3390.0 86.607193 2916.0 91.018509 6116.0 93.034576 46694.0 95.013809 26818.0 105.021797 12911.0 107.013107 11918.0 108.021179 12093.0 109.021759 6394.0 109.029472 116088.0 110.000549 5853.0 111.008476 13611.0 118.029152 12164.0 119.013527 16181.0 120.009193 249448.0 120.993248 51483.0 121.028801 5019.0 122.000923 5473.0 123.008774 11117.0 123.044884 4155.0 125.02449 21612.0 125.582588 3140.0 134.024384 7191.0 135.0327 338951.0 136.00354 16292.0 137.02446 387409.0 139.003906 5079.0 140.050522 17204.0 150.056244 73434.0 151.03949 18212.0 153.019424 66669.0 155.035049 55646.0 163.999863 29244.0 168.042999 3469.0 174.056274 5772.0 176.035919 4612.0 181.014206 6253.0 184.040054 14417.0 198.056061 81358.0 199.077774 5197.0 202.049469 4400.0 215.059082 3504.0 226.051178 50382.0 230.045593 34385.0 240.028763 4634.0 240.067291 5605.0 242.04541 129156.0 242.077332 4928.0 243.064697 17717.0 244.061508 14181.0 252.065552 7096.0 254.045959 15829.0 255.054153 32019.0 259.048492 126725.0 263.324921 3389.0 268.062653 25217.0 270.040863 664325.0 282.076141 12832.0 283.04892 30032.0 284.056885 32205.0 285.06546 38865.0 286.072144 59598.0 296.056488 189844.0 298.0354 49985.0 298.072693 20325.0 299.043488 453263.0 300.087372 48549.0 312.051331 28279.0 313.059204 58757.0 314.067139 898625.0 326.067841 3845.0 328.082428 102696.0 329.044495 5089.0 329.090454 360962.0 344.114105 2313072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118004 PEPMASS=380.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO6/c1-22-14-9-12(10-15(23-2)16(14)24-3)17(20)19-13-7-5-11(6-8-13)18(21)25-4/h5-10H,1-4H3,(H,19,20) INCHIAUX=IXKWTAAJCJAUIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118004 SCANS=15570 73.964378 2319.0 74.326469 2273.0 100.794312 2253.0 104.295593 2078.0 104.303596 3407.0 118.674561 2816.0 120.009743 3528.0 134.778702 2299.0 135.032822 5470.0 137.024597 12052.0 146.961502 3470.0 166.766037 2837.0 209.060425 10856.0 259.049347 2658.0 270.041443 3007.0 299.044159 12430.0 303.225769 2624.0 314.067261 46584.0 328.082611 3023.0 341.164612 2550.0 344.114105 92004.0 380.212158 10620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118005 PEPMASS=368.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(3,4,5-trimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO6/c1-22-14-9-12(10-15(23-2)16(14)24-3)17(20)19-13-7-5-11(6-8-13)18(21)25-4/h5-10H,1-4H3,(H,19,20) INCHIAUX=IXKWTAAJCJAUIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118005 SCANS=15571 55.856041 2116.0 60.537991 2197.0 73.953392 2300.0 77.183983 2207.0 149.847855 2637.0 151.741333 2074.0 204.229874 2744.0 368.108765 81820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118006 PEPMASS=414.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(3-carbazol-9-yl-2-hydroxypropyl)piperazinyl phenyl ketone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1 INCHI=InChI=1S/C26H27N3O2/c30-21(18-27-14-16-28(17-15-27)26(31)20-8-2-1-3-9-20)19-29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29/h1-13,21,30H,14-19H2 INCHIAUX=RUTWJFHUJLHOGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118006 SCANS=15572 50.015598 51345.0 51.02346 62340.0 53.00275 4551.0 53.039089 112108.0 55.018341 36280.0 56.04987 47078.0 58.065571 9734.0 68.050179 6281.0 68.997566 7999.0 70.065559 58000.0 76.031174 3822.0 77.038742 114708.0 77.043327 5144.0 81.033852 120423.0 81.039009 6554.0 82.065437 72469.0 83.060623 40577.0 84.068466 129260.0 84.073807 6388.0 85.076424 8749.0 87.091927 36625.0 91.054466 4723.0 91.581306 4281.0 94.065697 5540.0 95.049316 406969.0 97.076233 46844.0 98.083847 8076.0 99.091766 102677.0 100.075706 45197.0 105.033562 10500078.0 105.313492 4762.0 118.064888 8997.0 123.091911 6915.0 125.107452 67587.0 129.069611 5504.0 130.065399 18014.0 146.060104 20092.0 148.075653 373506.0 149.602737 4762.0 152.062531 23780.0 153.07016 25955.0 167.073181 47053.0 168.081863 5301.0 174.091385 651721.0 176.108704 4570.0 180.08075 4405346.0 182.096405 4497.0 191.072845 174912.0 191.091461 6587.0 194.096741 6412.0 196.076553 8858.0 203.117508 77005.0 204.080917 94435.0 205.088516 88841.0 206.09639 1096454.0 207.140518 5134.0 215.439255 5104.0 224.107071 35356.0 247.143875 99615.0 267.149445 22626.0 284.107361 18304.0 292.18042 81606.0 308.175446 9099.0 371.174988 157658.0 396.204285 34241.0 414.217194 7530208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118007 PEPMASS=436.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(3-carbazol-9-yl-2-hydroxypropyl)piperazinyl phenyl ketone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1 INCHI=InChI=1S/C26H27N3O2/c30-21(18-27-14-16-28(17-15-27)26(31)20-8-2-1-3-9-20)19-29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29/h1-13,21,30H,14-19H2 INCHIAUX=RUTWJFHUJLHOGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118007 SCANS=15573 65.751442 2827.0 67.106323 2675.0 85.045898 2529.0 98.215103 2461.0 104.395409 2567.0 107.187469 2736.0 110.304512 2991.0 115.615463 2748.0 118.64032 2777.0 132.582993 2668.0 157.957977 3209.0 188.976761 2462.0 214.045715 3144.0 436.199188 2281074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118008 PEPMASS=458.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-(3-carbazol-9-yl-2-hydroxypropyl)piperazinyl phenyl ketone CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1 INCHI=InChI=1S/C26H27N3O2/c30-21(18-27-14-16-28(17-15-27)26(31)20-8-2-1-3-9-20)19-29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29/h1-13,21,30H,14-19H2 INCHIAUX=RUTWJFHUJLHOGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118008 SCANS=15574 58.838799 2828.0 95.521698 2454.0 129.082626 2419.0 153.897827 2298.0 157.972595 2556.0 208.784103 3037.0 271.07901 2893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118009 PEPMASS=448.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-(3-carbazol-9-yl-2-hydroxypropyl)piperazinyl phenyl ketone CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1 INCHI=InChI=1S/C26H27N3O2/c30-21(18-27-14-16-28(17-15-27)26(31)20-8-2-1-3-9-20)19-29-24-12-6-4-10-22(24)23-11-5-7-13-25(23)29/h1-13,21,30H,14-19H2 INCHIAUX=RUTWJFHUJLHOGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118009 SCANS=15575 52.090031 2318.0 65.871559 2286.0 73.951668 2150.0 77.423737 2729.0 92.265083 2253.0 92.380173 2738.0 104.288857 2409.0 141.646088 2606.0 157.910156 2243.0 157.972931 3372.0 207.572952 14234.0 250.631973 3211.0 303.215576 3944.0 464.429474 2374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118010 PEPMASS=390.204 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vinorelbine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2 INCHI=InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1 INCHIAUX=GBABOYUKABKIAF-IELIFDKJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118010 SCANS=15576 55.018429 23083.0 55.05468 79683.0 56.049999 103400.0 57.057819 27903.0 60.447708 15434.0 65.038849 26660.0 67.05452 323707.0 68.049843 146771.0 69.057648 144080.0 69.070312 198085.0 70.065392 71597.0 70.665863 22997.0 73.956734 16963.0 79.054466 400616.0 80.049568 291725.0 81.033592 22595.0 81.057426 42696.0 81.069923 147910.0 82.065239 46210.0 83.049339 143826.0 84.080917 4078278.0 85.084251 92829.0 91.041786 24724.0 91.054237 333678.0 92.049553 44149.0 93.057327 1081505.0 93.069923 485968.0 94.065193 773082.0 95.049217 78151.0 95.066994 20880.0 95.073776 22839.0 95.085533 323959.0 96.080704 120990.0 98.096336 964752.0 99.099571 26353.0 103.054604 25163.0 105.033173 33700.0 105.057297 23104.0 105.069771 374038.0 106.065018 355988.0 107.049553 25411.0 107.07283 1519680.0 107.085663 107117.0 108.080841 561414.0 109.088226 24033.0 110.096298 80806.0 115.053917 30540.0 117.057533 18834.0 117.069618 27326.0 118.065247 25604.0 118.65625 18574.0 119.0364 911705.0 120.044632 30680.0 120.08094 86175.0 121.088463 1030530.0 122.096268 26650544.0 123.080643 64826.0 123.099564 853152.0 124.11187 471876.0 129.069672 34870.0 130.064957 658685.0 131.072266 21270.0 132.080673 232568.0 133.052185 377157.0 133.064713 351352.0 134.059906 372023.0 134.096115 148454.0 135.104095 21053.0 136.11171 86520.0 137.046768 78555.0 142.065292 21293.0 143.07196 35633.0 144.080521 676540.0 145.087112 28879.0 146.060287 19214.0 146.09668 33067.0 147.52713 17867.0 148.075623 166320.0 150.091278 291973.0 151.062576 37287.0 151.075439 40332.0 152.070145 25424.0 154.064377 172518.0 155.072647 30903.0 156.080887 113843.0 157.088638 80700.0 158.083496 26304.0 158.096542 121690.0 160.075394 112030.0 160.093857 163143.0 161.083725 46404.0 162.09111 150559.0 167.070755 500272.0 168.080627 250639.0 168.096588 19133.0 168.102325 20255.0 169.088745 23596.0 170.060028 227658.0 170.079102 36283.0 170.095947 616096.0 170.111755 32114.0 171.08493 24970.0 171.103088 20838.0 172.0755 621640.0 172.111954 102276.0 173.083267 170117.0 174.091171 701559.0 174.584061 23254.0 175.070602 25110.0 175.574066 29042.0 176.07843 32464.0 176.105576 68384.0 177.085831 324654.0 177.588089 42865.0 178.075943 29639.0 179.057236 190006.0 180.080444 477103.0 181.08725 135863.0 182.060425 31168.0 182.079788 24680.0 182.096512 112870.0 182.581345 23444.0 183.067673 118985.0 183.085556 761730.0 183.104126 31213.0 183.587799 130111.0 184.075058 124988.0 184.093475 41704.0 184.111038 49970.0 185.082977 75795.0 186.090927 902015.0 187.098557 432096.0 188.106644 1515016.0 188.581497 30306.0 189.110977 80317.0 190.091568 662143.0 190.222061 21809.0 190.595108 187761.0 192.081512 29738.0 192.10231 36117.0 193.073074 93901.0 193.089462 68242.0 194.059937 254104.0 194.080368 146594.0 194.097839 142487.0 196.093948 154326.0 196.112091 39326.0 196.59581 38372.0 197.083252 82749.0 197.101654 100179.0 198.090912 1962553.0 199.096832 260952.0 200.071381 38263.0 200.106857 520586.0 201.113312 73993.0 202.0867 89481.0 202.122452 102084.0 202.19104 20093.0 203.098587 38797.0 206.097076 28921.0 207.095016 18284.0 208.075073 147058.0 208.111679 70995.0 210.090897 80130.0 210.111816 156340.0 211.097046 24202.0 211.11705 166570.0 211.619492 107674.0 212.069443 35515.0 212.106201 237223.0 213.077225 42977.0 214.085724 373065.0 214.122177 81198.0 215.09346 67699.0 215.119186 20049.0 216.100769 26337.0 217.116638 31096.0 218.095261 24672.0 219.102875 28641.0 220.07605 82222.0 220.105209 250775.0 220.605408 39007.0 222.112488 107037.0 223.098907 21658.0 223.121674 24839.0 224.070755 29833.0 224.10704 76080.0 225.630646 64398.0 226.0858 204799.0 226.123093 35861.0 227.093567 20335.0 228.100677 248614.0 230.118011 169713.0 234.125107 99156.0 237.139252 22642.0 238.08548 250132.0 238.11113 18584.0 238.122696 23944.0 239.085464 24654.0 240.101059 167873.0 241.128235 223999.0 242.119583 19171.0 243.089371 23648.0 247.129562 20976.0 248.104126 24749.0 250.121201 64463.0 251.126801 20615.0 251.154099 33171.0 252.10144 94606.0 253.133774 71284.0 255.64035 451553.0 256.0961 20262.0 256.143188 76151.0 257.630676 27375.0 258.111267 546989.0 259.118225 38164.0 260.127625 312675.0 262.122742 163156.0 263.121552 32958.0 263.153198 119271.0 266.115143 21035.0 268.095978 30617.0 270.112823 80932.0 271.120056 24083.0 272.127655 508228.0 273.13266 33600.0 274.120819 27307.0 277.136261 22471.0 278.115692 29973.0 280.132538 39051.0 283.123169 79688.0 284.128937 71610.0 285.10202 79501.0 285.139099 89438.0 286.110382 81214.0 286.144684 27126.0 287.116425 27963.0 290.141693 25691.0 291.148773 97288.0 293.164276 42400.0 294.148621 31036.0 294.655121 171299.0 295.120117 23190.0 296.129791 41060.0 297.137054 329831.0 298.144531 101721.0 299.117188 501435.0 299.153534 120577.0 300.123108 226601.0 301.132172 108107.0 302.139923 23410.0 303.148529 81456.0 304.158478 24053.0 305.164368 34793.0 306.146362 33346.0 308.652557 79460.0 309.140045 21264.0 309.177612 40777.0 311.151184 33840.0 311.649353 148273.0 312.121857 34160.0 313.133026 232592.0 313.168549 30861.0 314.139618 265477.0 315.14798 373745.0 315.666504 45282.0 316.155151 30207.0 317.164124 24214.0 319.177948 84695.0 323.119781 20029.0 323.175049 361645.0 324.666626 844898.0 325.130859 86694.0 325.169525 167082.0 326.139801 79107.0 327.112457 112223.0 327.149841 79077.0 328.115021 30233.0 328.154633 24784.0 329.12326 40814.0 329.164185 655394.0 330.17923 372176.0 330.684906 82052.0 331.178619 126561.0 335.151428 20852.0 336.159698 37952.0 337.131683 128186.0 337.169464 26830.0 338.140686 94468.0 339.146759 84437.0 339.187988 148871.0 339.690948 22476.0 340.156006 69770.0 341.127686 94649.0 341.166351 34931.0 341.659302 184492.0 342.132812 375810.0 343.141296 41098.0 344.180328 100767.0 345.678314 389825.0 346.179749 32482.0 347.175293 142729.0 349.137543 28538.0 351.147736 38531.0 351.680969 125414.0 352.151459 63136.0 353.163147 415273.0 354.167877 27499.0 354.670074 21458.0 355.141479 38645.0 357.158875 1531862.0 358.162537 176860.0 359.173431 44106.0 360.192627 3771713.0 360.694183 1062222.0 360.746185 25243.0 365.12262 22627.0 365.169739 29695.0 367.179962 220335.0 368.185364 35667.0 368.682373 33955.0 369.19754 290718.0 369.699066 85239.0 375.171692 93665.0 375.689453 510017.0 376.191345 127320.0 379.184326 27857.0 381.198181 273098.0 381.692932 216149.0 382.191284 27816.0 389.18515 407167.0 389.698578 82401.0 390.203217 7803596.0 390.704742 2085253.0 395.17453 82854.0 397.156769 22923.0 397.210358 139211.0 407.198639 78739.0 408.198761 23224.0 409.223328 28464.0 413.184204 40468.0 421.224762 34494.0 427.204285 186123.0 457.232483 352750.0 458.233154 22065.0 464.232025 23486.0 467.217224 111123.0 478.251556 20364.0 510.270203 66071.0 538.270203 32872.0 566.266296 222428.0 567.257629 25343.0 598.187622 33364.0 598.2901 728864.0 599.292236 120002.0 626.284546 2077146.0 627.28894 378609.0 636.30304 33690.0 640.298523 22375.0 656.298279 19806.0 658.310791 2826538.0 659.313477 604826.0 696.327942 269622.0 697.324524 32548.0 783.085815 24290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118011 PEPMASS=779.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vinorelbine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2 INCHI=InChI=1S/C45H54N4O8/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38+,39+,42+,43+,44-,45-/m0/s1 INCHIAUX=GBABOYUKABKIAF-IELIFDKJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118011 SCANS=15577 67.054443 23888.0 68.049889 9112.0 74.342033 3994.0 79.05426 28117.0 79.132881 4336.0 80.049522 28939.0 81.057533 6170.0 81.070099 7526.0 82.065498 7734.0 84.08107 54953.0 91.054207 30381.0 93.057373 58973.0 93.069893 55188.0 94.065323 48793.0 95.049454 4500.0 95.085403 37819.0 96.080643 5923.0 98.096519 16514.0 103.091347 3969.0 104.280327 4207.0 105.069702 43100.0 106.065193 40714.0 107.072937 96718.0 108.080643 87994.0 110.09626 43845.0 118.651451 4363.0 119.036591 27126.0 120.080803 8449.0 121.063927 6977.0 121.088478 108916.0 121.098343 4171.0 122.096321 1172131.0 124.111794 21805.0 130.065079 41406.0 131.072693 4674.0 132.080566 23111.0 133.053543 9069.0 133.064667 37531.0 134.060242 25121.0 134.096481 20342.0 135.105118 5262.0 136.112167 32111.0 139.062622 9892.0 143.073364 4666.0 144.080582 92726.0 145.088562 5138.0 146.096756 9903.0 148.075653 4525.0 154.064926 140198.0 156.080704 23992.0 157.088715 16285.0 158.095963 20402.0 160.075729 24204.0 162.091248 28524.0 167.071014 38708.0 168.080994 23685.0 170.060165 32200.0 170.096008 71269.0 171.067993 5153.0 171.104691 5043.0 172.075836 39154.0 172.112152 26196.0 173.083557 21549.0 174.090988 39586.0 176.106812 17085.0 180.081009 33388.0 181.088181 23897.0 182.059738 40605.0 182.096527 8823.0 183.067429 4898.0 184.075211 15233.0 185.083084 7980.0 186.090881 71898.0 187.098938 31268.0 188.106842 159623.0 192.101715 18388.0 193.086533 6910.0 194.079163 4829.0 194.097519 8805.0 196.111557 4595.0 197.083542 8794.0 198.09111 130527.0 199.098312 9405.0 200.070526 26499.0 200.106766 92447.0 201.115723 5226.0 202.086273 7605.0 202.122391 59042.0 203.093262 5718.0 204.080338 5241.0 210.091141 8372.0 210.126862 4665.0 212.070435 25273.0 212.106171 33830.0 213.078186 9667.0 214.086014 134953.0 215.094437 7142.0 217.08812 5802.0 218.0961 9226.0 222.112152 16171.0 224.106186 6378.0 224.12793 7243.0 226.08519 5736.0 228.100647 29999.0 229.133469 16416.0 230.117416 33115.0 233.108353 4306.0 234.127991 6634.0 235.122726 6835.0 238.085434 9087.0 240.101395 81550.0 242.116058 5836.0 244.097031 18829.0 246.128494 5217.0 247.123535 9684.0 248.131363 5917.0 252.100983 4987.0 256.098938 5109.0 258.112183 62660.0 260.128082 40419.0 261.136841 7739.0 263.12439 7019.0 263.153595 79357.0 271.119476 5248.0 272.127258 47092.0 273.138733 8751.0 275.118866 5563.0 276.12735 7784.0 279.150452 4388.0 280.1315 5430.0 283.122986 7367.0 284.128174 7768.0 286.110596 5069.0 287.152679 16598.0 289.13382 24163.0 290.143982 4450.0 291.14801 65343.0 296.131622 9987.0 297.138519 32353.0 298.145203 8873.0 299.11795 49394.0 299.152924 8471.0 300.125244 16915.0 301.133331 8287.0 302.14267 8274.0 303.149384 30503.0 304.157043 49003.0 305.164917 18961.0 310.143768 5789.0 311.116364 4820.0 311.153351 15702.0 312.124969 24026.0 312.160797 6809.0 313.13324 22965.0 314.141022 21966.0 315.148468 34112.0 319.180695 46736.0 323.174774 252602.0 325.132568 32095.0 326.138763 8842.0 327.111938 14949.0 327.149902 17049.0 329.164062 61877.0 330.175507 5559.0 331.181152 5178.0 341.126465 8941.0 342.136536 22813.0 347.174133 33162.0 352.156006 17481.0 355.141693 6348.0 357.159546 77490.0 367.180573 8083.0 379.201965 22847.0 389.185059 24261.0 397.213104 6160.0 428.198334 5497.0 457.232025 148311.0 469.232971 63328.0 486.275482 20206.0 510.272614 33343.0 527.237183 18660.0 548.245239 4748.0 576.307617 17330.0 598.290833 43390.0 617.350464 54925.0 626.284607 63558.0 648.329041 70291.0 658.185608 9473.0 658.310974 241319.0 658.434204 9219.0 696.325439 37607.0 703.353271 3923.0 719.385681 34329.0 779.399719 971148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118012 PEPMASS=396.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-2-({[2,4,6-tris(methylethyl)phenyl]sulfonyl}amino)pentanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)O INCHI=InChI=1S/C21H35NO4S/c1-12(2)9-19(21(23)24)22-27(25,26)20-17(14(5)6)10-16(13(3)4)11-18(20)15(7)8/h10-15,19,22H,9H2,1-8H3,(H,23,24) INCHIAUX=ZVPZROOPCVBCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118012 SCANS=15578 61.988319 3997.0 63.96196 87853.0 64.970047 2827.0 71.484558 2222.0 78.973053 5259.0 79.234138 2540.0 79.980713 2896.0 84.596497 2474.0 87.214706 2325.0 87.389671 2139.0 90.933167 12277.0 92.389427 3518.0 93.960037 13197.0 104.302803 2818.0 118.668579 3603.0 128.437531 2712.0 152.109772 2471.0 157.990051 3206.0 191.946793 4388.0 192.928543 3675.0 267.109344 4324.0 267.142181 136193.0 282.152954 182953.0 396.22113 484443.0 399.058807 2696.0 469.462097 3013.0 614.766846 2496.0 681.625793 2594.0 697.529297 2699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118013 PEPMASS=398.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-2-({[2,4,6-tris(methylethyl)phenyl]sulfonyl}amino)pentanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)O INCHI=InChI=1S/C21H35NO4S/c1-12(2)9-19(21(23)24)22-27(25,26)20-17(14(5)6)10-16(13(3)4)11-18(20)15(7)8/h10-15,19,22H,9H2,1-8H3,(H,23,24) INCHIAUX=ZVPZROOPCVBCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118013 SCANS=15579 52.043091 2604.0 55.054749 2339.0 55.514179 2625.0 59.049541 27292.0 75.45163 2356.0 82.394279 2936.0 86.096603 404249.0 91.054497 27503.0 100.464287 2451.0 104.276352 2912.0 105.069839 16739.0 117.568649 2387.0 118.651756 2553.0 119.085693 11402.0 121.466652 2306.0 133.100967 20294.0 135.026413 10128.0 135.039612 2258.0 137.041611 25952.0 147.026276 5176.0 147.11734 3063.0 148.033966 13209.0 149.04184 49901.0 151.057419 10481.0 161.041763 54609.0 163.147537 4151.0 165.036804 10899.0 175.057495 14252.0 175.14801 19973.0 189.073044 38635.0 192.09697 2897.0 201.258316 2630.0 203.179611 5304.0 205.195251 3978.0 217.10434 80697.0 217.126862 4355.0 231.120453 10713.0 232.128235 33669.0 249.129425 18186.0 267.140839 136351.0 270.227356 2645.0 270.298859 2520.0 277.593964 2899.0 310.183807 24297.0 352.229401 11386.0 357.146271 3699.0 398.377777 5463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118014 PEPMASS=420.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-2-({[2,4,6-tris(methylethyl)phenyl]sulfonyl}amino)pentanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)O INCHI=InChI=1S/C21H35NO4S/c1-12(2)9-19(21(23)24)22-27(25,26)20-17(14(5)6)10-16(13(3)4)11-18(20)15(7)8/h10-15,19,22H,9H2,1-8H3,(H,23,24) INCHIAUX=ZVPZROOPCVBCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118014 SCANS=15580 54.863049 2829.0 55.299541 2241.0 61.42218 2371.0 67.591766 2749.0 72.462723 2790.0 90.976357 2516.0 112.102386 2372.0 126.53511 2599.0 136.205566 3908.0 208.447662 8942.0 270.167053 2691.0 344.696289 2740.0 376.987915 2684.0 420.21698 1250492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118015 PEPMASS=793.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-2-({[2,4,6-tris(methylethyl)phenyl]sulfonyl}amino)pentanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)O INCHI=InChI=1S/C21H35NO4S/c1-12(2)9-19(21(23)24)22-27(25,26)20-17(14(5)6)10-16(13(3)4)11-18(20)15(7)8/h10-15,19,22H,9H2,1-8H3,(H,23,24) INCHIAUX=ZVPZROOPCVBCES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118015 SCANS=15581 59.871819 3554.0 61.970051 4375.0 63.961979 242544.0 64.969887 30747.0 73.960007 4348.0 77.965233 13951.0 78.973183 29475.0 78.977669 3281.0 79.980827 20923.0 80.964989 6532.0 93.960274 98807.0 112.98571 5871.0 115.284897 3605.0 209.99826 3975.0 218.191498 4971.0 219.175125 4171.0 226.924484 4181.0 267.142365 206279.0 282.153229 450251.0 293.441071 3620.0 303.43576 3611.0 322.763977 3914.0 396.221344 2011388.0 733.436523 3953.0 777.004395 5039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118016 PEPMASS=486.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(6,7-dimethoxy(2-1,2,3,4-tetrahydroisoquinolyl))-2-oxoethylthio]-4-phenyl -5,6,7-trihydrocyclopenta[1,2-b]pyridine-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(c(-c4ccccc4)c1C#N)CCC3)CC2 INCHI=InChI=1S/C28H27N3O3S/c1-33-24-13-19-11-12-31(16-20(19)14-25(24)34-2)26(32)17-35-28-22(15-29)27(18-7-4-3-5-8-18)21-9-6-10-23(21)30-28/h3-5,7-8,13-14H,6,9-12,16-17H2,1-2H3 INCHIAUX=HXKQKEQCNBMZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118016 SCANS=15582 50.51041 3048.0 81.256989 3303.0 104.294594 4238.0 104.630363 3689.0 146.072617 7320.0 147.06781 7715.0 152.187134 3784.0 157.149384 3501.0 162.090973 14051.0 163.098618 5810.0 165.069916 19857.0 165.090256 59683.0 177.072739 3719.0 177.09053 21689.0 190.06575 3938.0 191.073822 5637.0 192.081955 25582.0 192.098679 6013.0 193.074524 4365.0 194.11644 76038.0 203.056808 4157.0 204.080429 53238.0 205.087311 18402.0 206.096298 8822.0 208.144623 19686.0 210.037064 20702.0 216.067429 7042.0 218.083069 8066.0 219.090652 53284.0 221.069656 7716.0 221.10762 31836.0 222.089767 6429.0 223.030258 6233.0 224.037521 42463.0 225.046844 8338.0 230.083328 7459.0 231.090851 47662.0 232.098495 64168.0 233.106949 4570.0 236.038147 6001.0 237.047195 603964.0 237.101044 157609.0 238.067749 587050.0 238.096313 6826.0 241.04361 8706.0 248.050949 6758.0 249.04689 34488.0 249.101257 17632.0 250.055023 79080.0 251.063354 14346.0 255.057709 158532.0 262.054718 18031.0 263.062927 330739.0 264.070587 421457.0 265.07843 5019364.0 278.073761 15489.0 293.073181 4030589.0 294.377838 4204.0 335.321747 3740.0 486.181427 16207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118017 PEPMASS=508.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(6,7-dimethoxy(2-1,2,3,4-tetrahydroisoquinolyl))-2-oxoethylthio]-4-phenyl -5,6,7-trihydrocyclopenta[1,2-b]pyridine-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(c(-c4ccccc4)c1C#N)CCC3)CC2 INCHI=InChI=1S/C28H27N3O3S/c1-33-24-13-19-11-12-31(16-20(19)14-25(24)34-2)26(32)17-35-28-22(15-29)27(18-7-4-3-5-8-18)21-9-6-10-23(21)30-28/h3-5,7-8,13-14H,6,9-12,16-17H2,1-2H3 INCHIAUX=HXKQKEQCNBMZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118017 SCANS=15583 50.16254 2757.0 73.96093 3576.0 74.424133 3451.0 99.768791 2920.0 109.962799 3091.0 113.50547 2825.0 192.10112 11254.0 197.000931 2812.0 242.079529 5188.0 243.088699 6710.0 287.0625 3799.0 492.133392 3774.0 508.165222 3741964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118018 PEPMASS=172.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetylisoleucine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=JDTWZSUNGHMMJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118018 SCANS=15584 58.029339 32178.0 61.939388 2200.0 61.988041 2554.0 74.720863 2339.0 85.867867 2172.0 98.923523 2541.0 115.134857 2270.0 128.108185 71716.0 128.878067 4854.0 130.087311 1235931.0 136.226898 2646.0 172.098022 303395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118019 PEPMASS=174.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetylisoleucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=JDTWZSUNGHMMJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118019 SCANS=15585 56.049789 3204.0 57.070412 2855.0 58.065552 3150.0 60.044819 24373.0 61.138741 2410.0 69.070229 159882.0 72.044739 13342.0 72.081039 14920.0 72.937477 3105.0 86.096603 2444648.0 89.115196 2509.0 89.940163 3918.0 90.902657 2897.0 91.903488 4547.0 107.949768 2794.0 117.706703 2309.0 122.019058 4701.0 128.106873 621404.0 130.517273 2720.0 130.966431 18561.0 132.080536 12412.0 132.101791 235226.0 139.524414 2597.0 148.976913 24049.0 149.940216 3133.0 150.940903 3258.0 150.972992 4511.0 151.016541 2946.0 156.101837 9932.0 174.091171 29993.0 174.111893 4690.0 174.127304 26675.0 326.204773 2911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118020 PEPMASS=196.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetylisoleucine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=JDTWZSUNGHMMJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118020 SCANS=15586 51.94046 27367.0 54.764091 2322.0 55.935009 2274.0 56.862419 2000.0 66.181267 2014.0 67.935181 19721.0 68.845802 2003.0 70.958153 4935.0 71.34201 2420.0 72.937431 36233.0 77.014557 1944.0 81.070084 11043.0 83.930054 23848.0 84.93766 5190.0 85.945663 8397.0 90.947792 8613.0 98.096474 3936.0 101.940376 5253.0 102.94838 15616.0 104.279648 3683.0 113.963432 36493.0 117.934883 11373.0 118.647217 2408.0 118.943207 23208.0 119.951012 17026.0 121.007843 2063.0 125.964172 16454.0 128.950256 2411.0 131.950974 15490.0 131.974106 39864.0 140.951065 15957.0 141.958649 2938.0 142.966446 3089.0 143.974457 8171.0 149.961639 21511.0 149.98436 7874.0 154.966293 4405.0 154.989624 12395.0 172.976883 26531.0 173.001297 7646.0 179.142715 5351.0 186.998581 2095.0 190.987106 7742.0 195.993729 2989.0 196.013779 2628.0 196.094177 293246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118021 PEPMASS=345.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetylisoleucine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-4-5(2)7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12) INCHIAUX=JDTWZSUNGHMMJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118021 SCANS=15587 51.151428 2358.0 51.488911 2312.0 54.701481 2184.0 58.029461 12847.0 66.756653 2611.0 71.06028 2049.0 82.377007 2547.0 104.310532 2534.0 128.108017 33506.0 128.878128 33267.0 130.087265 517842.0 136.238632 2520.0 159.860031 58373.0 172.09787 623282.0 172.867981 4593.0 182.070297 2337.0 209.180267 5741.0 298.95874 3372.0 299.966217 3841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118022 PEPMASS=312.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 INCHI=InChI=1S/C17H15NO5/c1-21-13-6-10(7-14(8-13)22-2)16(19)18-12-3-4-15-11(5-12)9-23-17(15)20/h3-8H,9H2,1-2H3,(H,18,19) INCHIAUX=SXTYNPOTSCEKAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118022 SCANS=15588 52.12896 2365.0 62.799179 2190.0 67.018646 2312.0 95.013763 36251.0 115.088203 2113.0 116.111687 2077.0 127.027046 2230.0 130.029572 10154.0 138.031982 8589.0 146.961304 4379.0 175.959137 2700.0 210.055862 10187.0 216.041397 2940.0 238.050537 4026.0 253.074371 5328.0 268.097748 15194.0 285.732422 2521.0 296.05603 4820.0 297.063721 27092.0 312.087708 143538.0 388.828217 2445.0 405.250854 2376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118023 PEPMASS=314.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 INCHI=InChI=1S/C17H15NO5/c1-21-13-6-10(7-14(8-13)22-2)16(19)18-12-3-4-15-11(5-12)9-23-17(15)20/h3-8H,9H2,1-2H3,(H,18,19) INCHIAUX=SXTYNPOTSCEKAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118023 SCANS=15589 50.21434 3763.0 51.023472 6787.0 53.039021 62398.0 55.018261 4563.0 55.054642 3758.0 65.038979 12957.0 66.046753 17802.0 67.054626 3849.0 68.025909 41426.0 68.997627 6594.0 69.03363 6232.0 71.977112 3987.0 77.038727 26567.0 79.018013 46835.0 79.054443 125970.0 80.387207 3459.0 81.033539 24426.0 81.070068 26856.0 83.049362 12077.0 91.054314 5747.0 92.025772 48493.0 92.049553 3800.0 93.033432 13669.0 94.041351 94654.0 95.049103 229899.0 96.020218 3476.0 98.035713 3267.0 104.049187 6251.0 105.033279 30137.0 105.044472 21407.0 107.012466 38649.0 107.048927 59174.0 108.056931 14452.0 109.064667 196741.0 111.0439 6382.0 118.06498 3464.0 120.043961 5376.0 122.036034 1109580.0 123.043861 14743.0 124.051697 329988.0 125.059517 304849.0 132.044464 23160.0 135.044281 9714.0 135.054886 77361.0 137.05928 65709.0 139.075134 322420.0 148.039062 86617.0 149.022827 27298.0 151.038696 988275.0 154.47728 3212.0 155.069962 2922623.0 163.460892 3963.0 164.070267 54084.0 165.054352 4131250.0 166.382584 3810.0 176.033966 163259.0 178.08577 42592.0 296.090759 20595.0 314.101288 4412615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118024 PEPMASS=348.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 INCHI=InChI=1S/C17H15NO5/c1-21-13-6-10(7-14(8-13)22-2)16(19)18-12-3-4-15-11(5-12)9-23-17(15)20/h3-8H,9H2,1-2H3,(H,18,19) INCHIAUX=SXTYNPOTSCEKAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118024 SCANS=15590 56.79689 2941.0 56.85445 3016.0 57.27689 3296.0 58.029251 42724.0 59.01342 4040.0 64.653648 3082.0 65.739906 3294.0 65.792664 3041.0 67.018463 3549.0 70.029472 126848.0 71.536217 3327.0 73.04039 2500153.0 79.025993 3176.0 86.024277 16528.0 91.055344 15730.0 95.013687 89529.0 96.99305 6821.0 97.040649 701262.0 98.024529 35021.0 104.330963 4108.0 114.963493 4326.0 115.051262 4302671.0 115.135208 4814.0 120.045563 4145.0 123.008453 14244.0 127.051514 4028.0 130.06601 7357.0 136.268173 5688.0 138.03215 22761.0 142.066254 87927.0 147.827866 3658.0 148.076782 5676.0 155.435699 3555.0 158.03949 4307.0 174.02002 15232.0 177.103363 908086.0 185.071915 42360.0 197.072449 26359.0 200.433365 3543.0 201.105408 3600.0 217.097321 24208.0 219.113907 795739.0 244.10907 260911.0 252.069046 4537.0 289.134186 84035.0 296.057129 18005.0 297.064331 176598.0 306.162201 29898.0 312.087708 565069.0 348.171906 3742257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118025 PEPMASS=336.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(1-oxo(3-hydroisobenzofuran-5-yl))carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1 INCHI=InChI=1S/C17H15NO5/c1-21-13-6-10(7-14(8-13)22-2)16(19)18-12-3-4-15-11(5-12)9-23-17(15)20/h3-8H,9H2,1-2H3,(H,18,19) INCHIAUX=SXTYNPOTSCEKAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118025 SCANS=15591 56.654629 2318.0 58.886211 2007.0 63.333431 2091.0 67.692108 2490.0 73.382568 2278.0 75.426971 2113.0 91.054291 4207.0 105.06179 3349.0 105.069794 89688.0 128.04808 2773.0 128.437729 2591.0 130.064896 3950.0 136.274246 2994.0 146.059952 44071.0 189.905975 2415.0 260.91394 2502.0 262.288727 2382.0 277.132904 71003.0 294.158875 2795.0 336.083984 28952.0 336.172272 9448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118026 PEPMASS=377.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxy(2-naphthyl))-N-[4-(morpholin-4-ylmethyl)phenyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccccc2cc1C(=O)Nc1ccc(CN2CCOCC2)cc1 INCHI=InChI=1S/C23H24N2O3/c1-27-22-15-19-5-3-2-4-18(19)14-21(22)23(26)24-20-8-6-17(7-9-20)16-25-10-12-28-13-11-25/h2-9,14-15H,10-13,16H2,1H3,(H,24,26) INCHIAUX=CBFCUSQKTDQXKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118026 SCANS=15592 50.03429 2745.0 85.462379 3244.0 92.383942 3635.0 92.405037 3144.0 96.708344 3275.0 103.054253 195254.0 103.062027 7311.0 107.049454 4444.0 114.046883 4891.0 115.054176 14986.0 117.069771 7085.0 127.053932 27540.0 128.062119 36428.0 129.069916 260740.0 131.048874 5519.0 136.222824 4342.0 142.041092 46375.0 145.064728 127344.0 155.048462 20380.0 155.060364 109866.0 157.065292 23337.0 170.036179 20816.0 185.059723 6669512.0 188.046692 227650.0 226.057037 3321.0 248.439423 3394.0 267.0 3596.0 290.117279 1826326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118027 PEPMASS=399.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-methoxy(2-naphthyl))-N-[4-(morpholin-4-ylmethyl)phenyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccccc2cc1C(=O)Nc1ccc(CN2CCOCC2)cc1 INCHI=InChI=1S/C23H24N2O3/c1-27-22-15-19-5-3-2-4-18(19)14-21(22)23(26)24-20-8-6-17(7-9-20)16-25-10-12-28-13-11-25/h2-9,14-15H,10-13,16H2,1H3,(H,24,26) INCHIAUX=CBFCUSQKTDQXKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118027 SCANS=15593 58.641621 2484.0 58.960831 4497.0 60.550201 2455.0 64.261108 2705.0 68.782509 2455.0 85.536209 2513.0 104.30117 3546.0 118.6716 3098.0 161.124557 2666.0 175.428787 2981.0 399.167816 1945940.0 417.176636 28533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118028 PEPMASS=225.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FLAVANONE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2ccccc21 INCHI=InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 INCHIAUX=ZONYXWQDUYMKFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118028 SCANS=15594 50.015659 3703.0 55.018349 23834.0 56.96521 3339.0 65.039047 494885.0 68.997757 8345.0 75.415031 3160.0 77.039078 15008.0 79.054581 130526.0 79.059471 6653.0 80.02578 5782.0 81.033401 5405.0 91.054451 199973.0 93.033684 266624.0 95.049278 246986.0 98.036263 66447.0 102.046478 7690.0 103.054283 1610976.0 105.033508 163575.0 105.069862 76835.0 107.049263 117536.0 108.02063 5048.0 111.044113 150285.0 119.049347 113164.0 120.685516 5171.0 121.028503 8132315.0 121.373138 6033.0 129.033661 17596.0 131.049255 1898640.0 135.93689 3735.0 136.193222 3856.0 139.0392 68153.0 141.06958 7501.0 147.044098 876521.0 153.070465 7295.0 154.077606 20397.0 155.084961 35815.0 156.976257 5886.0 165.007095 4808.0 165.069824 44462.0 166.065247 8233.0 169.10141 26595.0 177.069656 18762.0 178.077789 553801.0 178.976776 6010.0 179.085571 1343767.0 181.065063 81040.0 182.072128 74628.0 183.079269 53016.0 197.09613 85727.0 201.972992 5675.0 207.080444 588324.0 209.060287 5947.0 210.067535 1406819.0 224.223633 5951.0 225.090958 4792512.0 225.965347 5311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118029 PEPMASS=225.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FLAVANONE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2ccccc21 INCHI=InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2 INCHIAUX=ZONYXWQDUYMKFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118029 SCANS=15595 53.03915 4539.0 53.81292 2904.0 55.018341 7193.0 55.290821 3327.0 56.965431 2973.0 57.999691 2551.0 65.038979 193059.0 67.330276 2667.0 69.070343 3506.0 69.317909 2512.0 70.548721 2963.0 79.054451 57165.0 80.02597 3168.0 86.697563 3367.0 91.054382 76365.0 93.033539 106789.0 95.04921 87410.0 98.036217 25328.0 101.949883 4781.0 103.054169 642072.0 104.264008 3818.0 105.033432 76811.0 105.069733 39101.0 107.04921 48750.0 108.020477 2665.0 111.044144 41723.0 119.049408 46547.0 121.028412 3207008.0 129.033691 5062.0 131.049149 746061.0 139.038834 26159.0 141.069519 4514.0 147.044037 337229.0 153.070175 3961.0 154.077957 4189.0 155.085342 14517.0 156.975082 12107.0 165.069794 19342.0 166.06517 34617.0 178.077667 205914.0 178.957214 4928.0 178.976913 14772.0 179.085434 530424.0 181.065079 29250.0 182.070236 26371.0 183.07869 13092.0 183.092163 18911.0 197.096085 28126.0 201.972748 12099.0 201.993454 8778.0 207.080292 221769.0 210.067398 576223.0 225.090897 1970846.0 225.139359 54730.0 227.03978 3651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118030 PEPMASS=380.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C20H17N3O3S/c1-12-17(21-19(26-12)13-7-9-14(25-2)10-8-13)11-27-20-22-16-6-4-3-5-15(16)18(24)23-20/h3-10H,11H2,1-2H3,(H,22,23,24) INCHIAUX=KTOSPVKPMBOSMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118030 SCANS=15596 66.733727 3370.0 69.033836 12411.0 86.841431 2513.0 91.041542 3361.0 119.036346 5639.0 128.053741 2335.0 133.064758 15475.0 134.060059 1127628.0 136.19101 2822.0 202.086243 1364251.0 243.114105 6190.0 258.602997 2737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118031 PEPMASS=402.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C20H17N3O3S/c1-12-17(21-19(26-12)13-7-9-14(25-2)10-8-13)11-27-20-22-16-6-4-3-5-15(16)18(24)23-20/h3-10H,11H2,1-2H3,(H,22,23,24) INCHIAUX=KTOSPVKPMBOSMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118031 SCANS=15597 58.876701 2790.0 69.03389 22262.0 73.943451 3690.0 84.959663 14091.0 118.639519 3929.0 119.036362 12844.0 133.065079 19447.0 134.060043 2130524.0 135.044113 5178.0 175.087769 4254.0 177.973602 3136.0 201.009155 102655.0 202.086212 1791323.0 275.342682 3023.0 324.020874 3117.0 402.087799 2052783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118032 PEPMASS=378.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylthio}quinazolin-4-ol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc(O)c4ccccc4n3)c(C)o2)cc1 INCHI=InChI=1S/C20H17N3O3S/c1-12-17(21-19(26-12)13-7-9-14(25-2)10-8-13)11-27-20-22-16-6-4-3-5-15(16)18(24)23-20/h3-10H,11H2,1-2H3,(H,22,23,24) INCHIAUX=KTOSPVKPMBOSMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118032 SCANS=15598 56.64769 2660.0 57.975182 1661060.0 71.033249 2745.0 110.828171 3120.0 116.037804 48246.0 132.90715 3136.0 145.041031 15282.0 148.010269 11625.0 176.005142 57954.0 177.012817 3163730.0 208.053314 3337.0 210.06813 6568.0 214.008942 4617.0 219.036362 5222.0 236.04599 22223.0 243.047928 18778.0 256.444275 3651.0 300.077484 6011.0 328.072632 12109.0 344.104248 6574.0 352.990601 3851.0 371.500305 3157.0 376.752716 2816.0 378.092041 572508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118033 PEPMASS=345.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',3,4',6'-tetramethoxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ INCHIAUX=BAHHZVVNFAOLAZ-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118033 SCANS=15599 63.02346 7554.0 65.038933 15343.0 66.046783 14508.0 67.054527 18664.0 68.997566 8567.0 69.033768 3862.0 70.82827 4017.0 77.038712 5265.0 78.046677 7959.0 79.054466 70139.0 81.033699 26407.0 81.070084 19719.0 83.049217 5605.0 89.038597 226607.0 91.05423 41438.0 92.025681 15974.0 92.369423 4052.0 93.033623 15442.0 93.069969 3369.0 94.041443 23471.0 95.048782 31973.0 96.056953 98931.0 97.064728 86398.0 103.054161 9471.0 105.033531 29144.0 105.069771 7205.0 106.04097 13856.0 107.01236 4957.0 107.04908 36092.0 107.05603 3890.0 108.056923 34912.0 109.028343 38499.0 109.064667 150960.0 111.043877 48630.0 113.060318 5577.0 117.033363 794560.0 119.048828 8488.0 121.064713 6799.0 122.036079 84318.0 123.04377 24052.0 124.052147 32989.0 125.059502 43493.0 134.035873 59872.0 135.044006 191284.0 135.055542 7575.0 137.023026 106770.0 137.059631 203763.0 139.075241 61330.0 145.02832 1314144.0 149.05957 251776.0 150.030945 53259.0 150.067963 7287.0 151.038757 153032.0 152.046631 1276329.0 153.054184 8671.0 155.033798 208509.0 155.070343 47754.0 158.05957 16841.0 162.031693 8388.0 163.038727 100322.0 165.054413 170007.0 165.089966 7699.0 167.069763 43006.0 168.041824 29709.0 169.049744 47273.0 169.085846 4419.0 171.202744 4350.0 177.054474 854430.0 180.041519 1841922.0 181.049591 7195.0 186.054489 41680.0 186.49939 4022.0 194.363876 4263.0 195.065033 10429722.0 198.051926 500687.0 303.121307 24654.0 314.077759 6246.0 327.121582 35426.0 329.100616 14390.0 330.10965 7373.0 345.132568 4480826.0 369.948669 4356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118034 PEPMASS=367.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',3,4',6'-tetramethoxychalcone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ INCHIAUX=BAHHZVVNFAOLAZ-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118034 SCANS=15600 52.154758 2532.0 59.85006 2816.0 73.940292 3266.0 81.264214 3041.0 92.363693 2948.0 95.223793 2721.0 104.270638 2737.0 132.885513 2725.0 203.861588 2770.0 303.398621 4279.0 352.092499 13722.0 367.114777 4120758.0 385.125885 17341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118035 PEPMASS=344.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',3,4',6'-tetramethoxychalcone CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ INCHIAUX=BAHHZVVNFAOLAZ-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118035 SCANS=15601 63.419552 2322.0 65.038971 3231.0 72.563148 2780.0 82.394386 2552.0 92.371292 2485.0 95.112991 2714.0 102.046432 3254.0 104.276627 4077.0 121.028503 68961.0 178.077194 4482.0 180.964417 4168.0 208.958466 3987.0 224.082504 2948.0 256.996155 4128.0 278.237488 2866.0 303.005951 60871.0 303.098907 2079996.0 308.454773 2504.0 321.111084 5815.0 330.904388 2998.0 344.127228 27992.0 344.282288 3294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118036 PEPMASS=343.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-Hydroxy-2',3,4',6'-tetramethoxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C19H20O6/c1-22-13-10-17(24-3)19(18(11-13)25-4)15(21)8-6-12-5-7-14(20)16(9-12)23-2/h5-11,20H,1-4H3/b8-6+ INCHIAUX=BAHHZVVNFAOLAZ-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118036 SCANS=15602 60.076481 2169.0 92.377922 2919.0 104.050873 2447.0 121.028954 3271.0 123.045067 5751.0 131.013336 3640.0 132.021271 10603.0 133.029694 51249.0 138.909988 3113.0 139.041046 2748.0 148.016678 2921.0 149.024338 6065.0 153.054581 8790.0 156.921204 2455.0 160.0168 38581.0 165.018799 10706.0 177.055862 13328.0 182.037704 3282.0 183.045502 3476.0 193.029404 9771.0 200.012039 3342.0 206.897964 3976.0 208.389465 13221.0 211.040543 25894.0 221.023529 13700.0 222.03244 68766.0 223.040817 3705.0 224.04747 6135.0 225.055069 12095.0 226.028336 2509.0 226.063019 5196.0 227.035263 33935.0 235.04126 3500.0 236.047852 14624.0 237.054977 30979.0 238.02803 22239.0 239.035156 33415.0 241.050201 20006.0 241.07637 2966.0 242.058716 13513.0 249.01857 30691.0 253.050598 107186.0 254.058563 75774.0 255.029999 80378.0 257.082886 17502.0 266.021698 40175.0 267.029755 19409.0 269.045593 18807.0 269.082031 22273.0 270.053406 91368.0 281.045441 88010.0 282.053833 16184.0 283.025055 98886.0 283.057709 6567.0 285.076965 67122.0 297.041931 21012.0 297.074493 3261.0 298.048309 385115.0 300.100128 4190.0 303.41861 4855.0 313.071594 93297.0 327.325439 2805.0 328.095367 338772.0 343.118744 815903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118037 PEPMASS=402.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(tert-butyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC(C)(C)C)CC3)c2c1 INCHI=InChI=1S/C22H31N3O4/c1-5-28-17-6-7-19-18(13-17)16(12-21(27)29-19)14-24-8-10-25(11-9-24)15-20(26)23-22(2,3)4/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,23,26) INCHIAUX=CWEBXGYZIMRIBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118037 SCANS=15603 54.0345 3383.0 55.042171 14539.0 56.049961 390355.0 56.320278 2970.0 56.440731 2925.0 57.057869 7598.0 57.070351 65007.0 58.065632 159934.0 68.049759 28033.0 69.045197 23883.0 70.065514 1162465.0 71.57827 3854.0 72.044678 12703.0 72.081123 282644.0 73.588173 3055.0 73.956413 4811.0 80.049629 14543.0 81.045189 5350.0 82.052788 189787.0 82.065086 24935.0 82.396584 3438.0 82.402313 4337.0 83.06076 40907.0 84.06852 7705.0 84.080948 19112.0 85.076439 35474.0 91.598824 3600.0 95.060547 4098.0 95.123299 3273.0 96.068298 47908.0 97.076088 4357226.0 98.083862 517308.0 99.08445 6971.0 99.09169 147986.0 101.070999 22101.0 103.054787 4333.0 104.284309 3232.0 107.04911 4942.0 111.091568 66779.0 112.099297 13251.0 113.312477 3183.0 115.447021 3392.0 119.049332 4990.0 127.08828 3686.0 129.143204 3478.0 130.96582 3255.0 133.064941 13567.0 141.089447 16941.0 145.064987 12374.0 147.043839 70923.0 149.060318 5592.0 161.059631 17623.0 172.074295 11733.0 175.039627 12633.0 175.075241 169475.0 176.046371 7909.0 186.03093 22626.0 186.053619 4059.0 186.091599 5062.0 188.070221 15476.0 189.054611 3641.0 189.091965 25337.0 191.07048 14116.0 203.070206 42098.0 204.078491 5416.0 216.065796 5344.0 216.101761 70376.0 217.086075 14144.0 229.071121 24696.0 230.080643 29865.0 230.116714 16284.0 242.080109 5567.0 244.096466 107105.0 246.111511 26313.0 256.095825 39225.0 257.092316 8427.0 258.112061 135392.0 258.141632 5734.0 270.113373 5948.0 273.160034 8117.0 286.132111 36905.0 296.447083 4124.0 301.154144 1118187.0 326.042236 4895.0 346.175629 275344.0 402.238068 3725434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118038 PEPMASS=424.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(tert-butyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=NC(C)(C)C)CC3)c2c1 INCHI=InChI=1S/C22H31N3O4/c1-5-28-17-6-7-19-18(13-17)16(12-21(27)29-19)14-24-8-10-25(11-9-24)15-20(26)23-22(2,3)4/h6-7,12-13H,5,8-11,14-15H2,1-4H3,(H,23,26) INCHIAUX=CWEBXGYZIMRIBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118038 SCANS=15604 58.051849 2678.0 60.538879 2921.0 61.148941 2401.0 69.86467 2452.0 82.3983 2819.0 97.712402 2309.0 101.280647 2324.0 104.288399 3440.0 146.166748 2938.0 151.847488 2597.0 157.972275 2399.0 183.814957 3017.0 215.990936 2845.0 220.141846 9858.0 424.219971 1388039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118039 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2-hydroxy-4,5-dimethoxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(C)=O)cc1OC INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-9(13-2)10(14-3)5-8(7)12/h4-5,12H,1-3H3 INCHIAUX=KEQHBVWVKYHDCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118039 SCANS=15605 64.355164 2258.0 67.054832 2633.0 84.960274 2530.0 91.05452 3201.0 95.049118 13911.0 97.028931 2936.0 121.065033 3297.0 123.044212 69085.0 124.052223 5676.0 125.023232 34574.0 131.417145 2199.0 136.052231 4079.0 139.037842 12832.0 140.046875 850444.0 148.051849 4663.0 150.969009 3617.0 151.075348 30327.0 151.259003 2369.0 152.729904 2153.0 154.062439 5118.0 155.070312 518294.0 155.975357 3313.0 179.070496 13032.0 197.080872 967707.0 214.419601 2573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118040 PEPMASS=326.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))carbo xamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=Nc2cccc(Cl)c2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C13H11Cl2N3O3/c1-17-9(6-10(19)18(2)13(17)21)12(20)16-8-5-3-4-7(14)11(8)15/h3-6H,1-2H3,(H,16,20) INCHIAUX=NFONLRGUULXOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118040 SCANS=15606 51.057259 2635.0 51.702271 2346.0 54.73135 2645.0 62.292992 2756.0 64.623047 2693.0 65.429718 2601.0 68.013641 3737.0 82.029549 401427.0 92.395126 3227.0 96.0326 11611.0 96.04525 3657.0 107.34922 2494.0 108.008919 5633.0 118.675293 4044.0 119.149597 2533.0 139.051025 1688655.0 149.97496 5624.0 159.972336 4069.0 175.43576 2752.0 183.040695 285929.0 185.951691 37081.0 225.547409 2744.0 326.010223 1269963.0 528.846191 2853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118041 PEPMASS=328.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))carbo xamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=Nc2cccc(Cl)c2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C13H11Cl2N3O3/c1-17-9(6-10(19)18(2)13(17)21)12(20)16-8-5-3-4-7(14)11(8)15/h3-6H,1-2H3,(H,16,20) INCHIAUX=NFONLRGUULXOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118041 SCANS=15607 50.72517 3298.0 54.034401 6823.0 55.018269 4324.0 55.042 4893.0 55.148159 2712.0 56.049919 1010608.0 58.02916 53335.0 66.034332 6465.0 66.706917 2858.0 66.74559 4987.0 68.013412 92740.0 68.049606 29984.0 70.028847 3585.0 70.065483 7832.0 71.060562 4976.0 72.044678 328323.0 74.096687 3909.0 77.067322 3487.0 80.037048 17805.0 81.044922 42016.0 82.028908 721151.0 84.044533 751768.0 89.07103 13999.0 95.060371 220383.0 96.008133 4503.0 96.044403 5109.0 97.075974 87686.0 98.060226 3155.0 98.983566 3732.0 100.039017 53736.0 100.240646 3388.0 109.039467 137857.0 111.055222 4137.0 112.063057 46429.0 113.070717 16697.0 123.994827 3188.0 125.034416 13229.0 127.04998 38305.0 132.959991 5382.0 138.010376 4266.0 139.050491 3786.0 140.025787 13767.0 140.057892 50558.0 141.065628 1508805.0 143.044739 6377.0 151.017014 3110.0 155.044724 42928.0 157.060562 73518.0 158.976166 6728.0 159.970978 77820.0 160.978989 25344.0 161.987213 7851.0 167.013184 5028.0 167.045013 14736.0 171.970963 92427.0 173.070129 4967.0 173.987061 40084.0 183.970871 11544.0 185.987045 42190.0 186.958832 6953.0 187.966125 47795.0 193.015656 7476.0 195.064819 3548.0 197.987091 4067.0 200.997528 62790.0 201.981216 5146.0 207.031097 17583.0 208.039154 36741.0 211.96582 54832.0 213.9814 4797.0 219.008438 5126.0 224.997391 12386.0 227.983856 13081.0 243.007919 110363.0 248.059143 5926.0 252.993332 4887.0 264.052246 4342.0 268.003479 6129.0 271.003052 80550.0 284.035065 26398.0 292.047791 24804.0 295.997345 51522.0 296.980988 21964.0 300.030518 12744.0 310.013428 4280.0 328.02417 5259996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118043 PEPMASS=311.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methoxy]quinoline, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COc1cccc3cccnc13)CCC2 INCHI=InChI=1S/C20H27N2O/c1-22-13-3-2-10-18(22)17(9-6-14-22)15-23-19-11-4-7-16-8-5-12-21-20(16)19/h4-5,7-8,11-12,17-18H,2-3,6,9-10,13-15H2,1H3/q+1 INCHIAUX=SDWYKDOJNBOHCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118043 SCANS=15609 50.413582 2166.0 55.054531 2585.0 58.065571 73506.0 65.05661 2423.0 67.054619 18017.0 70.06546 30606.0 73.950333 3277.0 79.054253 10238.0 81.070229 23706.0 83.085854 3170.0 84.080948 33405.0 84.959808 4440.0 90.59108 2254.0 93.070099 21265.0 95.085442 5711.0 96.080727 11816.0 97.088676 4231.0 97.461014 2462.0 98.096519 45375.0 101.261917 2542.0 107.085426 5874.0 109.10083 4781.0 110.096428 79900.0 111.103996 10122.0 112.111961 17610.0 113.435982 2406.0 121.101433 3970.0 123.380547 2370.0 124.112053 22860.0 135.116364 4788.0 138.12822 22195.0 152.143402 89714.0 153.498276 2738.0 160.075928 3007.0 162.775314 2567.0 166.158936 557243.0 241.665222 2481.0 311.211243 732465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118044 PEPMASS=239.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-5'-methylchalcone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(O)c(C(=O)C=Cc2ccccc2)c1 INCHI=InChI=1S/C16H14O2/c1-12-7-9-15(17)14(11-12)16(18)10-8-13-5-3-2-4-6-13/h2-11,17H,1H3/b10-8+ INCHIAUX=BPAVQKLQOSHOPN-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118044 SCANS=15610 50.015621 5226.0 51.023521 5526.0 53.039131 13922.0 58.172291 2775.0 65.383163 3309.0 69.033829 15658.0 69.860802 2743.0 70.041649 3344.0 73.955467 3377.0 77.038979 18179.0 79.054573 302671.0 79.552322 3132.0 81.033447 5438.0 85.47345 3081.0 89.631973 2820.0 91.054443 59850.0 94.041473 21837.0 95.0494 30254.0 102.046272 7079.0 103.054253 1745614.0 104.290077 3658.0 105.033623 17475.0 105.044777 3247.0 105.069977 47835.0 107.049156 373793.0 109.064903 45536.0 112.05191 19985.0 115.054237 32116.0 116.439041 3071.0 121.064453 5128.0 125.059547 12438.0 131.04921 2301318.0 133.064514 34868.0 135.044067 3144476.0 141.069946 3916.0 144.081116 17972.0 153.054596 70239.0 154.077621 3774.0 155.085129 4463.0 161.059753 88030.0 165.069565 6869.0 167.08493 3969.0 169.101395 17346.0 171.488831 3441.0 178.077759 132906.0 179.085342 14016.0 181.064346 26504.0 192.092697 5138.0 192.912247 4467.0 193.101166 156807.0 195.080673 4792.0 196.088104 19487.0 197.096024 32927.0 206.074493 4071.0 209.059525 32910.0 211.11232 33372.0 221.096176 95176.0 224.083038 364359.0 239.10643 2770530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118045 PEPMASS=354.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(3-phenylpropyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCCc1ccccc1 INCHI=InChI=1S/C19H19N3O2S/c23-17(20-12-6-9-14-7-2-1-3-8-14)13-25-19-21-16-11-5-4-10-15(16)18(24)22-19/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,23)(H,21,22,24) INCHIAUX=WYPJFVQNRVOBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118045 SCANS=15611 53.03915 3884.0 56.665089 3694.0 65.038918 3007.0 66.520714 3095.0 72.045128 2914.0 73.112602 2929.0 73.943253 3555.0 74.536034 2853.0 77.038727 5130.0 79.054352 3729.0 82.386757 3659.0 91.054413 718803.0 104.049377 18806.0 105.03344 17332.0 105.069939 105906.0 113.517792 2952.0 117.069611 6050.0 119.085617 76019.0 120.861328 3971.0 129.044952 4408.0 131.085541 19067.0 132.044449 2867853.0 136.112122 1055868.0 145.040115 5461.0 147.054886 4947.0 150.054962 703776.0 162.001221 22056.0 177.066071 4619.0 191.027283 736418.0 193.042984 6731.0 219.022202 2223297.0 270.823151 3805.0 354.126678 158545.0 362.999359 3709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118046 PEPMASS=352.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(3-phenylpropyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCCc1ccccc1 INCHI=InChI=1S/C19H19N3O2S/c23-17(20-12-6-9-14-7-2-1-3-8-14)13-25-19-21-16-11-5-4-10-15(16)18(24)22-19/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,23)(H,21,22,24) INCHIAUX=WYPJFVQNRVOBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118046 SCANS=15612 56.49324 2327.0 57.975231 48367.0 65.317146 2353.0 73.957176 3721.0 79.925613 2348.0 83.939941 2543.0 92.38282 3038.0 117.045883 19905.0 118.661041 2679.0 142.041565 3864.0 145.040787 49869.0 159.092712 23982.0 160.051666 393931.0 161.035431 16528.0 172.051071 3887.0 176.004791 12468.0 177.013016 56130.0 189.013062 30453.0 190.021774 2628.0 190.038773 9100.0 191.028442 73531.0 207.800003 13733.0 210.874329 2436.0 217.007492 17389.0 220.651306 2499.0 261.103516 2929.0 276.113617 4186.0 278.129974 448237.0 318.125824 3546.0 344.200775 2581.0 351.986511 3084.0 352.112762 162653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118047 PEPMASS=376.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(3-phenylpropyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCCc1ccccc1 INCHI=InChI=1S/C19H19N3O2S/c23-17(20-12-6-9-14-7-2-1-3-8-14)13-25-19-21-16-11-5-4-10-15(16)18(24)22-19/h1-5,7-8,10-11H,6,9,12-13H2,(H,20,23)(H,21,22,24) INCHIAUX=WYPJFVQNRVOBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118047 SCANS=15613 60.261669 2569.0 82.39415 2943.0 92.371147 3402.0 104.278053 4637.0 116.351479 2856.0 118.644974 3408.0 146.358292 2996.0 159.885498 2744.0 167.02182 3351.0 213.699875 3289.0 215.023361 4237.0 230.061905 13579.0 240.856583 2899.0 241.003998 311164.0 259.012909 2970.0 302.125793 5539.0 376.108765 4155076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118048 PEPMASS=387.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-(1-methyl-3-phenylthioindol-2-yl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1 INCHI=InChI=1S/C24H22N2OS/c1-17-12-14-18(15-13-17)25-23(27)16-22-24(28-19-8-4-3-5-9-19)20-10-6-7-11-21(20)26(22)2/h3-15H,16H2,1-2H3,(H,25,27) INCHIAUX=UUNUEWJUIFKEHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118048 SCANS=15614 53.007992 2847.0 55.020531 2905.0 65.304573 2938.0 91.054359 97511.0 104.049667 12267.0 106.065163 4107.0 108.081093 3855.0 115.054573 4887.0 117.057266 17567.0 118.065102 421821.0 121.010567 42440.0 130.065155 109597.0 132.080597 11734.0 135.02626 114620.0 143.072937 17659.0 144.080811 1058849.0 145.088608 572866.0 146.059799 37122.0 147.026306 50496.0 154.429779 3042.0 174.036316 3980.0 176.052368 6465.0 178.062622 4083.0 178.077072 26940.0 197.041931 47426.0 204.080948 42321.0 205.088455 6773.0 207.104202 4044.0 208.111267 4960.0 211.057434 125665.0 217.090683 4018.0 218.096268 173700.0 218.119751 6399.0 219.104111 323940.0 220.111893 54006.0 221.042053 36401.0 228.553741 3477.0 234.049347 4133.0 235.058548 6741.0 236.052582 320328.0 237.060349 177460.0 247.096252 3261.0 250.068283 294743.0 251.075577 14462.0 252.083984 2563702.0 253.087708 6592.0 278.14032 64897.0 280.079071 36770.0 291.086578 3137.0 387.148529 19142.0 387.381378 24080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118049 PEPMASS=409.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-(1-methyl-3-phenylthioindol-2-yl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1 INCHI=InChI=1S/C24H22N2OS/c1-17-12-14-18(15-13-17)25-23(27)16-22-24(28-19-8-4-3-5-9-19)20-10-6-7-11-21(20)26(22)2/h3-15H,16H2,1-2H3,(H,25,27) INCHIAUX=UUNUEWJUIFKEHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118049 SCANS=15615 72.182457 2420.0 75.159554 2670.0 85.160683 2332.0 90.920822 2402.0 95.806702 2630.0 104.278183 3054.0 184.196167 2815.0 409.134308 1080912.0 450.162659 3710.0 570.694031 2743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118050 PEPMASS=385.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-(1-methyl-3-phenylthioindol-2-yl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1 INCHI=InChI=1S/C24H22N2OS/c1-17-12-14-18(15-13-17)25-23(27)16-22-24(28-19-8-4-3-5-9-19)20-10-6-7-11-21(20)26(22)2/h3-15H,16H2,1-2H3,(H,25,27) INCHIAUX=UUNUEWJUIFKEHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118050 SCANS=15616 68.99559 4240.0 70.507797 2564.0 71.239838 2655.0 83.541206 3319.0 84.990463 3727.0 86.986191 13144.0 107.528427 3169.0 109.011971 30417.0 112.985687 578364.0 116.050667 83279.0 116.953621 2528.0 118.665283 2464.0 130.066223 3296.0 135.027451 14346.0 136.224396 2963.0 147.027359 3875.0 150.491394 2908.0 154.973312 2937.0 160.022751 50252.0 161.031296 3340.0 174.038452 118633.0 175.045624 30880.0 176.053894 11876.0 177.025391 296135.0 180.973175 96035.0 201.025635 3240.0 204.082382 4173.0 206.097702 31811.0 208.598373 11474.0 236.054581 35704.0 237.061798 888442.0 248.96048 111915.0 250.068954 17056.0 252.085312 1021049.0 263.03952 3245.0 278.063568 3370.0 296.074829 14346.0 316.946838 4080.0 384.973907 6501.0 385.137115 16633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118051 PEPMASS=421.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-(1-methyl-3-phenylthioindol-2-yl)acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1 INCHI=InChI=1S/C24H22N2OS/c1-17-12-14-18(15-13-17)25-23(27)16-22-24(28-19-8-4-3-5-9-19)20-10-6-7-11-21(20)26(22)2/h3-15H,16H2,1-2H3,(H,25,27) INCHIAUX=UUNUEWJUIFKEHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118051 SCANS=15617 63.09938 2400.0 64.271004 2425.0 73.961693 3033.0 99.82885 2190.0 120.961693 10540.0 123.024483 2382.0 129.123322 2169.0 143.944183 2256.0 148.956696 26429.0 189.863968 2266.0 201.330154 2494.0 216.944443 9768.0 237.061829 3861.0 266.989563 3620.0 284.931549 12220.0 306.140167 2456.0 316.983002 3125.0 420.97934 2268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118052 PEPMASS=324.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(6-aminopurin-9-yl)-7-ethoxy-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methan-1-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1 INCHI=InChI=1S/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16) INCHIAUX=GSAINKDJWMWPIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118052 SCANS=15618 51.934292 10540.0 54.314751 8993.0 55.018509 13499.0 57.034031 336562.0 59.049709 50566.0 66.738411 10171.0 67.029694 16455.0 67.911278 8987.0 69.033951 2872753.0 71.013023 44218.0 71.049408 8824.0 73.028793 159142.0 73.065201 19049.0 78.852982 8676.0 85.028687 1395705.0 85.06498 46355.0 86.652946 10556.0 87.044281 101226.0 92.024422 15831.0 94.040039 236343.0 97.028542 2409871.0 98.959709 10671.0 99.044197 121804.0 100.839302 9881.0 105.390373 10686.0 109.051353 36838.0 112.049667 15418.0 113.023392 63377.0 115.039001 777504.0 119.035233 480222.0 119.044884 17350.0 135.650894 38938.0 136.06189 36323380.0 136.475967 29051.0 137.034775 19252.0 137.045776 331636.0 143.033951 753497.0 143.070389 174011.0 145.04953 466095.0 145.062866 14961.0 189.075699 2456016.0 202.072296 19739.0 278.088165 532822.0 324.129822 1649448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118053 PEPMASS=346.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(6-aminopurin-9-yl)-7-ethoxy-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methan-1-ol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1 INCHI=InChI=1S/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16) INCHIAUX=GSAINKDJWMWPIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118053 SCANS=15619 60.209019 2152.0 66.006416 2312.0 66.739159 3434.0 104.282059 2944.0 113.588593 2656.0 147.312958 2297.0 151.035583 2368.0 158.043701 5634.0 232.151886 2412.0 256.214294 2512.0 311.334503 2521.0 346.112 981806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118054 PEPMASS=368.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(6-aminopurin-9-yl)-7-ethoxy-3,6,8-trioxabicyclo[3.3.0]oct-2-yl]methan-1-ol CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1 INCHI=InChI=1S/C13H17N5O5/c1-2-20-13-22-8-6(3-19)21-12(9(8)23-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12-13,19H,2-3H2,1H3,(H2,14,15,16) INCHIAUX=GSAINKDJWMWPIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118054 SCANS=15620 55.706379 2060.0 60.543911 2254.0 72.640541 2077.0 92.386452 2241.0 124.818161 2194.0 125.801666 2296.0 134.047012 2804.0 136.227051 3372.0 137.918488 1940.0 222.826874 2348.0 295.075256 2608.0 369.996155 2343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118055 PEPMASS=307.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethoxy-10,10,10a-trimethyl-6,7,10a-trihydro-1,3-oxazolidino[4,3-a]phtha lazine-5,8-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(c1)C(O)=NN1C(=O)OC(C)(C)C21C INCHI=InChI=1S/C15H18N2O5/c1-14(2)15(3)11-9(6-8(20-4)7-10(11)21-5)12(18)16-17(15)13(19)22-14/h6-7H,1-5H3,(H,16,18) INCHIAUX=RPANMCXGIIAAQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118055 SCANS=15621 50.771042 2744.0 56.0499 6474.0 57.070309 12619.0 58.065609 97977.0 62.60635 3231.0 69.070267 4958.0 79.05439 19895.0 82.065224 6492.0 91.054161 25946.0 92.369476 3949.0 95.33667 3355.0 97.064781 4201.0 97.578453 3211.0 103.054199 24307.0 105.06987 29136.0 107.048927 14775.0 109.064507 7883.0 115.053879 13364.0 117.069969 23908.0 119.0494 5555.0 120.044594 35184.0 120.053787 4201.0 121.06472 100861.0 122.035973 21202.0 124.051231 3714.0 125.059593 4536.0 125.071037 4536.0 131.049088 4095.0 132.056503 4050.0 133.051804 3658.0 133.064987 3926.0 134.059692 26982.0 134.070694 5224.0 135.068741 5530.0 135.080338 77754.0 137.059494 17172.0 139.07486 21449.0 144.056992 4603.0 145.064499 23254.0 146.060043 16019.0 146.072418 24695.0 146.083817 3290.0 147.031113 25236.0 147.04303 8083.0 147.0802 46431.0 148.038895 42145.0 148.051804 12105.0 148.07515 3912.0 149.05957 14446.0 149.095795 24948.0 151.075089 91799.0 155.070023 62298.0 158.072952 3399.0 159.08046 6431.0 160.075272 13600.0 161.046753 35545.0 161.059677 6577.0 162.054367 38484.0 162.067352 67125.0 163.062317 119072.0 163.075562 41367.0 164.070114 17948.0 164.083664 6910.0 165.054504 823560.0 166.05011 3949.0 171.080811 6397.0 172.074097 5056.0 173.059372 17102.0 174.054276 13533.0 174.068985 6565.0 174.103714 5591.0 175.038788 15129.0 175.074936 52661.0 176.069611 13459.0 176.084778 27570.0 177.054398 15854.0 177.090958 111775.0 177.762833 3854.0 179.106522 132651.0 180.065567 13048.0 180.101791 7220.0 183.066635 4119.0 185.164108 3175.0 187.073929 4062.0 187.100098 3125.0 188.067902 46136.0 188.085236 14063.0 189.053909 15917.0 189.091919 5784.0 190.047653 105915.0 190.062881 19924.0 190.084396 8966.0 190.100769 7735.0 191.057404 722570.0 191.105927 20831.0 192.06636 48234.0 193.097076 13680.0 195.052078 18523.0 200.070297 5291.0 201.092148 4720.0 202.049164 12796.0 202.084457 6353.0 203.093689 26693.0 204.077866 32972.0 204.101608 50604.0 205.085785 890713.0 205.121735 33871.0 206.081009 1733973.0 207.091599 64124.0 208.05983 20087.0 213.07814 15801.0 213.099716 4551.0 214.086487 7815.0 215.095703 5494.0 216.065475 79333.0 216.115692 5138.0 217.059204 6331.0 217.121536 7400.0 218.095459 7235.0 219.101273 485459.0 220.096817 26883.0 221.091949 15247.0 222.112198 122560.0 228.101181 7581.0 230.080261 14846.0 231.08786 55301.0 231.112946 8604.0 232.096375 4009.0 233.091934 157342.0 233.115997 14334.0 234.124634 99911.0 245.128784 6292.0 246.112198 271576.0 247.107498 152237.0 248.114899 56753.0 259.070251 6174.0 261.122314 28299.0 263.138611 3176548.0 289.118225 45578.0 307.128174 981307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118056 PEPMASS=329.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethoxy-10,10,10a-trimethyl-6,7,10a-trihydro-1,3-oxazolidino[4,3-a]phtha lazine-5,8-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c2c(c1)C(O)=NN1C(=O)OC(C)(C)C21C INCHI=InChI=1S/C15H18N2O5/c1-14(2)15(3)11-9(6-8(20-4)7-10(11)21-5)12(18)16-17(15)13(19)22-14/h6-7H,1-5H3,(H,16,18) INCHIAUX=RPANMCXGIIAAQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118056 SCANS=15622 66.734818 2791.0 73.945312 2719.0 74.148979 2676.0 98.984207 62375.0 126.971626 2278.0 147.033127 2495.0 174.991241 4239.0 176.987198 3214.0 251.709473 2931.0 285.119537 43021.0 314.085052 9949.0 329.110199 3116854.0 347.120392 18625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118057 PEPMASS=215.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C(O)NC1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118057 SCANS=15623 51.224899 273656.0 55.05497 1962667.0 56.049992 1385993.0 58.065571 1008721.0 67.054939 8330741.0 69.03389 285536.0 69.070618 9108064.0 70.029266 563147.0 70.065857 3677699.0 71.049538 1030559.0 72.044853 298449.0 73.939262 234691.0 79.055023 1966273.0 81.07058 2503945.0 82.065559 477624.0 82.789284 278588.0 84.081253 478358.0 91.054237 1550720.0 93.070488 3505974.0 94.065338 998695.0 95.085991 9144900.0 96.044884 2440512.0 97.076019 269985.0 99.055817 6509929.0 107.085411 451448.0 108.081161 949290.0 109.101601 8797042.0 110.096512 2080657.0 111.055618 3558459.0 111.11705 532787.0 117.070618 244067.0 119.085518 1548465.0 124.111992 365734.0 124.578934 246071.0 125.07106 493920.0 126.128098 2229535.0 134.096619 608444.0 136.112167 7077056.0 137.07106 541535.0 137.095917 1638565.0 147.439529 257816.0 151.086563 395421.0 151.123138 1816062.0 152.106705 596638.0 153.101929 1009405.0 154.122559 3830929.0 179.117889 21976516.0 182.705902 265306.0 197.128525 74138200.0 215.13916 14421322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118058 PEPMASS=213.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C(O)NC1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118058 SCANS=15624 60.8507 78461.0 73.982483 74033.0 96.081917 116528.0 126.092491 135186.0 126.650589 87813.0 136.200836 104608.0 152.107986 146467.0 169.134598 2724212.0 170.118622 3554743.0 171.658783 85063.0 210.190338 144609.0 213.124527 24286592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118059 PEPMASS=237.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C(O)NC1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118059 SCANS=15625 55.93512 105665.0 60.449539 60911.0 82.379852 70833.0 109.396759 63834.0 143.424774 55978.0 174.927612 63829.0 175.313416 54947.0 183.911911 84658.0 184.363159 58911.0 213.922531 125884.0 237.120926 13849525.0 244.557495 63249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118060 PEPMASS=197.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C(O)NC1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118060 SCANS=15626 50.161018 19115.0 53.039299 41896.0 53.06039 21689.0 55.01857 128585.0 55.054958 290238.0 56.050259 379690.0 57.034111 33343.0 57.070839 24789.0 57.2397 21141.0 58.06591 214203.0 65.039398 21749.0 65.843597 17170.0 67.054947 1938214.0 68.050301 36541.0 69.034187 105020.0 69.07061 1836666.0 70.029533 155095.0 70.065826 791064.0 70.070137 29172.0 71.049713 24039.0 71.781303 18529.0 72.045059 49214.0 72.081528 32019.0 79.054932 424190.0 80.04995 81228.0 80.718788 20887.0 81.034149 45612.0 81.070549 807534.0 82.065643 97958.0 83.049843 36020.0 83.085892 50535.0 84.045319 48815.0 84.081383 259017.0 86.060699 43741.0 91.054787 341326.0 92.358803 23458.0 93.063873 26442.0 93.070503 773135.0 94.065826 258844.0 95.049431 107349.0 95.086082 1478506.0 96.045013 549506.0 96.081177 46583.0 97.065231 44023.0 97.076622 27343.0 98.047897 40774.0 98.060516 42063.0 98.09687 87170.0 99.055817 1785097.0 99.080017 30929.0 100.076302 91350.0 104.263092 28327.0 105.068489 24268.0 107.085892 143016.0 108.081047 217645.0 109.101547 1658126.0 110.060638 28955.0 110.096733 528108.0 111.055656 929182.0 111.117142 136755.0 112.063423 41003.0 112.076187 77858.0 112.112396 113050.0 113.07093 40027.0 117.070107 36543.0 119.08567 397264.0 121.08886 26340.0 122.096909 29210.0 124.112503 96699.0 124.832413 21929.0 125.071274 258510.0 126.127838 489034.0 134.096619 262006.0 136.075653 46073.0 136.112198 1574627.0 137.071121 283149.0 137.096298 356161.0 150.079086 21542.0 151.087128 157475.0 151.123077 429277.0 152.10704 187557.0 153.102539 150036.0 154.122635 692812.0 162.091644 46746.0 164.095535 23345.0 169.13353 166556.0 179.117966 5665336.0 180.101639 88174.0 197.128571 18889554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118061 PEPMASS=427.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1N=C(O)NC1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118061 SCANS=15627 51.014462 2602.0 66.737762 3571.0 69.529587 2807.0 81.914658 3007.0 92.370682 3949.0 96.34095 2882.0 104.279877 3358.0 118.966217 4269.0 136.199799 2947.0 136.550797 2552.0 141.34877 2869.0 146.961761 20297.0 169.134323 24664.0 170.118805 48025.0 172.309326 2952.0 174.955597 4156.0 206.146255 2882.0 211.139999 3935.0 213.124527 450394.0 297.076904 3321.0 427.032471 25846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118062 PEPMASS=448.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(4-ethoxy-3-(2-hydrobenzotriazol-2-yl)phenyl)methylthio]-2,9-dimethylhydrop urin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1-n1nc2ccccc2n1 INCHI=InChI=1S/C22H21N7O2S/c1-4-31-18-10-9-14(11-17(18)29-26-15-7-5-6-8-16(15)27-29)12-32-22-25-19-20(28(22)3)23-13(2)24-21(19)30/h5-11H,4,12H2,1-3H3,(H,23,24,30) INCHIAUX=UWTZZMDLSYUBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118062 SCANS=15628 50.461681 3443.0 51.023521 8155.0 53.039162 34868.0 60.53223 3437.0 65.039017 289594.0 67.054581 5716.0 72.117592 3505.0 77.038918 40643.0 78.033836 3783.0 78.046799 6603.0 79.017929 5835.0 90.034142 3192.0 92.049591 116941.0 93.033684 47673.0 93.592628 3724.0 95.049042 18130.0 96.924026 4150.0 103.054329 4292.0 104.049438 49941.0 105.033493 106627.0 105.044823 17286.0 110.060097 4039.0 111.044029 24125.0 115.054161 140980.0 117.057137 4205.0 120.04451 191821.0 120.055519 28887.0 130.064835 43488.0 141.06987 300745.0 142.06514 61391.0 152.062378 7502.0 153.057251 18594.0 154.064774 6472.0 157.954926 4718.0 159.08046 5854.0 166.065292 22234.0 167.072937 1174373.0 168.080658 146267.0 169.064636 21993.0 169.077927 7220.0 170.060638 12832.0 177.056381 4065.0 178.064316 6914.0 184.062592 31740.0 186.993805 4323.0 194.060104 15303.0 195.067505 72044.0 196.075089 144749.0 223.073135 7376.0 224.08168 7458178.0 244.418701 3892.0 252.112885 3363615.0 448.155151 48662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118063 PEPMASS=470.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(4-ethoxy-3-(2-hydrobenzotriazol-2-yl)phenyl)methylthio]-2,9-dimethylhydrop urin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1-n1nc2ccccc2n1 INCHI=InChI=1S/C22H21N7O2S/c1-4-31-18-10-9-14(11-17(18)29-26-15-7-5-6-8-16(15)27-29)12-32-22-25-19-20(28(22)3)23-13(2)24-21(19)30/h5-11H,4,12H2,1-3H3,(H,23,24,30) INCHIAUX=UWTZZMDLSYUBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118063 SCANS=15629 51.023449 3630.0 53.038952 13930.0 65.039032 91456.0 77.038818 13238.0 80.748901 3496.0 82.394234 3609.0 92.049461 35100.0 93.033379 16527.0 95.049141 4535.0 102.409409 3198.0 104.04924 19065.0 105.033569 32349.0 111.043831 7437.0 115.054291 59353.0 120.04454 59379.0 120.054413 6788.0 130.064682 16165.0 137.448532 3535.0 141.069962 106949.0 142.06517 18418.0 151.009735 3305.0 153.05658 11748.0 166.065552 5103.0 167.072998 417490.0 168.080551 57390.0 170.059952 6504.0 178.065994 3862.0 184.062973 4972.0 194.05983 4261.0 195.0681 26820.0 196.075256 53698.0 218.023254 430878.0 219.029709 4008.0 224.081787 2753594.0 246.063232 35426.0 252.113602 42616.0 259.047913 3545.0 462.126068 3560.0 470.13681 4977439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118064 PEPMASS=446.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(4-ethoxy-3-(2-hydrobenzotriazol-2-yl)phenyl)methylthio]-2,9-dimethylhydrop urin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1-n1nc2ccccc2n1 INCHI=InChI=1S/C22H21N7O2S/c1-4-31-18-10-9-14(11-17(18)29-26-15-7-5-6-8-16(15)27-29)12-32-22-25-19-20(28(22)3)23-13(2)24-21(19)30/h5-11H,4,12H2,1-3H3,(H,23,24,30) INCHIAUX=UWTZZMDLSYUBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118064 SCANS=15630 57.975262 36068.0 65.998199 3782.0 72.035553 2293.0 79.029907 3709.0 82.407463 2874.0 92.389374 2898.0 96.885941 2639.0 104.300499 3021.0 106.656227 2792.0 136.051224 2983.0 148.039398 6095.0 157.990341 3436.0 161.046707 36695.0 163.062866 42900.0 166.008667 3947.0 181.796906 3188.0 192.998367 5691.0 193.018845 226451.0 194.026688 1039705.0 210.752731 4219.0 446.140259 107005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118065 PEPMASS=893.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(4-ethoxy-3-(2-hydrobenzotriazol-2-yl)phenyl)methylthio]-2,9-dimethylhydrop urin-6-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CSc2nc3c(O)nc(C)nc3n2C)cc1-n1nc2ccccc2n1 INCHI=InChI=1S/C22H21N7O2S/c1-4-31-18-10-9-14(11-17(18)29-26-15-7-5-6-8-16(15)27-29)12-32-22-25-19-20(28(22)3)23-13(2)24-21(19)30/h5-11H,4,12H2,1-3H3,(H,23,24,30) INCHIAUX=UWTZZMDLSYUBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118065 SCANS=15631 75.352509 3443.0 79.029861 3362.0 87.265717 4301.0 88.457962 3807.0 93.286339 3684.0 96.368393 3675.0 105.684998 3397.0 109.043167 3611.0 161.047104 5097.0 163.062057 19888.0 193.018356 80660.0 194.026352 387446.0 256.858337 3898.0 446.140503 53129.0 573.940918 4065.0 651.759766 4208.0 668.856079 4302.0 794.095642 4306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118066 PEPMASS=402.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(2-chlorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-azabicyclo[4.4.0]de can-1-ol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2Cc2ccccc2Cl)ccc1O INCHI=InChI=1S/C23H28ClNO3/c1-28-21-14-16(9-10-20(21)26)22-18-7-4-5-11-23(18,27)12-13-25(22)15-17-6-2-3-8-19(17)24/h2-3,6,8-10,14,18,22,26-27H,4-5,7,11-13,15H2,1H3 INCHIAUX=YQITXDDUZAGSSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118066 SCANS=15632 51.067612 3420.0 51.195992 3417.0 53.819149 3020.0 63.023628 5274.0 66.046883 4164.0 67.054619 153966.0 69.070023 4393.0 79.05452 19562.0 81.070213 36456.0 86.865356 3915.0 89.038437 32364.0 90.046417 6257.0 91.054337 21865.0 93.069817 5304.0 94.041397 24356.0 95.085693 6189.0 98.999718 7142.0 103.054024 4704.0 107.085274 14536.0 109.064194 5889.0 109.10099 51467.0 115.054291 7688.0 116.061684 3886.0 122.036209 65050.0 125.015266 8049015.0 129.070084 14065.0 131.049469 33772.0 137.059708 2176879.0 143.08609 7972.0 145.065002 3681.0 148.05162 4729.0 151.030792 77802.0 151.075531 7791.0 154.041733 1911388.0 157.064789 26942.0 157.101501 4392.0 163.075104 40741.0 166.042206 35253.0 168.057343 672409.0 171.080627 4099.0 171.116989 24392.0 175.0755 8039.0 178.883469 3724.0 185.095642 18996.0 187.076126 4608.0 189.091156 23463.0 199.111465 23004.0 217.122559 3827.0 231.137482 32988.0 235.132141 38308.0 248.119003 14457.0 261.067322 8433.0 267.812042 4002.0 276.078888 7696.0 277.398346 3427.0 334.175934 4338.0 360.425598 3436.0 384.171753 540301.0 402.182434 3027108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118067 PEPMASS=384.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(2-chlorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)-4-azabicyclo[4.4.0]de can-1-ol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2Cc2ccccc2Cl)ccc1O INCHI=InChI=1S/C23H28ClNO3/c1-28-21-14-16(9-10-20(21)26)22-18-7-4-5-11-23(18,27)12-13-25(22)15-17-6-2-3-8-19(17)24/h2-3,6,8-10,14,18,22,26-27H,4-5,7,11-13,15H2,1H3 INCHIAUX=YQITXDDUZAGSSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118067 SCANS=15633 50.284821 3177.0 53.039299 3657.0 53.289089 2704.0 55.05471 6153.0 65.038933 13451.0 67.054672 354707.0 69.07032 12097.0 73.948936 3293.0 79.054588 34623.0 81.07019 78714.0 82.393158 2839.0 85.158813 2633.0 86.146622 2722.0 89.038719 13570.0 91.054268 18485.0 93.069794 14670.0 94.064781 2672.0 95.0858 6864.0 99.000023 3773.0 103.054253 19493.0 107.048897 4468.0 107.085373 23913.0 109.064888 17696.0 109.088707 3914.0 109.101212 106445.0 119.049599 2856.0 119.085487 3968.0 122.036011 5699.0 125.015289 954836.0 129.069672 35244.0 131.049194 51600.0 132.081573 3934.0 136.112396 12989.0 137.059769 245424.0 143.048889 4977.0 143.085403 4597.0 145.064774 10196.0 148.052185 12929.0 151.075348 13878.0 154.041733 84377.0 157.064651 32117.0 163.075333 45491.0 171.080139 4484.0 171.116714 24400.0 175.07515 16680.0 185.096207 12556.0 187.075272 4665.0 189.091141 19266.0 199.112198 47359.0 231.137772 176345.0 248.120071 4725.0 258.149048 14021.0 261.068451 3228.0 276.079315 21090.0 334.180267 6006.0 384.172028 982636.0 408.45929 2555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118068 PEPMASS=371.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl-2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))acetam ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=Nc2nc3ccccc3s2)n(C)c1=O INCHI=InChI=1S/C16H14N6O3S/c1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h3-6,8H,7H2,1-2H3,(H,18,19,23) INCHIAUX=ABSGSRABKMESPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118068 SCANS=15634 54.034302 7338.0 63.840839 2963.0 66.119133 3166.0 66.741409 3450.0 67.91478 3241.0 69.045036 4409.0 79.029327 75972.0 81.04493 438144.0 91.054161 5149.0 92.0494 5709.0 93.044838 31272.0 95.060257 5344.0 97.039413 7554.0 97.635498 3376.0 108.055496 299984.0 109.011139 24573.0 109.039574 342026.0 110.070663 5828.0 111.055237 13236.0 113.034317 4319.0 120.055489 77164.0 122.071129 94221.0 124.021477 22425.0 124.05072 47039.0 126.065941 5340.0 127.050133 98031.0 132.055588 30488.0 134.058411 19104.0 136.02243 24453.0 136.050446 358255.0 138.065979 7495.0 142.060928 37481.0 149.082047 204004.0 151.032288 1314805.0 152.044861 6367.0 154.060867 47066.0 158.48082 3817.0 163.032211 175847.0 163.047745 5792.0 164.044922 12474.0 165.054062 3824.0 165.076569 6854.0 177.011932 6084.0 179.056244 13640.0 181.072311 3866.0 182.056061 21256.0 190.042709 25778.0 191.026917 138571.0 193.071808 1783980.0 211.08226 3090779.0 214.491821 3762.0 218.039124 4482.0 221.066605 907791.0 253.128769 16086.0 286.077362 5736.0 364.570984 3648.0 365.341431 3449.0 371.091248 2075294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118069 PEPMASS=369.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl-2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))acetam ide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=Nc2nc3ccccc3s2)n(C)c1=O INCHI=InChI=1S/C16H14N6O3S/c1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h3-6,8H,7H2,1-2H3,(H,18,19,23) INCHIAUX=ABSGSRABKMESPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118069 SCANS=15635 52.043221 2652.0 66.752571 3372.0 73.237137 2859.0 79.047409 2965.0 94.040894 4752.0 95.024986 19717.0 100.670631 3509.0 107.024712 4105.0 122.006844 44252.0 122.035957 79994.0 136.051498 45315.0 136.230225 3075.0 136.932007 6168.0 140.0457 9941.0 146.960678 3402.0 149.017868 2867097.0 149.867661 3329.0 164.033997 245111.0 164.046768 14025.0 164.927078 14190.0 178.049347 13483.0 179.057602 1376273.0 193.074615 4904.0 204.02858 18675.0 209.069336 3668.0 211.511063 3879.0 219.052368 115693.0 326.07196 4784.0 369.077789 1916757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118070 PEPMASS=393.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl-2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))acetam ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=Nc2nc3ccccc3s2)n(C)c1=O INCHI=InChI=1S/C16H14N6O3S/c1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h3-6,8H,7H2,1-2H3,(H,18,19,23) INCHIAUX=ABSGSRABKMESPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118070 SCANS=15636 50.103569 2564.0 62.730042 2531.0 69.356888 2270.0 75.568207 2520.0 118.643677 3063.0 122.845444 2289.0 154.432693 3305.0 173.014496 38063.0 215.406647 2972.0 243.048615 87792.0 247.501694 2374.0 378.602203 3032.0 393.073395 1577386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118071 PEPMASS=739.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-benzothiazol-2-yl-2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))acetam ide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=Nc2nc3ccccc3s2)n(C)c1=O INCHI=InChI=1S/C16H14N6O3S/c1-20-13-12(14(24)21(2)16(20)25)22(8-17-13)7-11(23)19-15-18-9-5-3-4-6-10(9)26-15/h3-6,8H,7H2,1-2H3,(H,18,19,23) INCHIAUX=ABSGSRABKMESPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118071 SCANS=15637 66.752953 3847.0 71.045486 3435.0 72.694527 2839.0 82.41111 4270.0 96.186279 3452.0 122.035744 4136.0 136.051224 3600.0 149.017822 383111.0 164.033829 25902.0 164.047043 3168.0 179.057541 154697.0 219.052429 7473.0 246.655609 3422.0 330.352539 3219.0 369.077789 400800.0 422.4133 3211.0 602.668579 3156.0 677.03302 4320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118072 PEPMASS=271.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1 INCHI=InChI=1S/C15H9ClO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=NRSYNYFTCOANQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118072 SCANS=15638 60.216419 2435.0 92.38726 2874.0 107.028252 3016.0 136.225296 3477.0 150.994873 4993.0 154.992462 4914.0 155.050598 3487.0 157.088516 2606.0 163.054199 2835.0 167.049896 6306.0 169.065338 4912.0 179.05043 13297.0 182.037796 6072.0 183.044312 24337.0 185.024277 18049.0 185.417633 3115.0 187.031448 3640.0 189.351303 2585.0 191.050781 20181.0 195.044662 42585.0 197.060349 26402.0 199.031738 75753.0 204.988739 10979.0 207.022614 4416.0 207.044769 136265.0 210.03186 12820.0 211.03978 43656.0 214.018082 11865.0 215.02713 9959.0 227.026566 136262.0 229.004349 5170.0 235.03978 280905.0 239.034973 6250.0 242.013657 113888.0 243.021484 409686.0 255.669708 3273.0 269.850006 4326.0 271.016541 4170877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118073 PEPMASS=273.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1 INCHI=InChI=1S/C15H9ClO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=NRSYNYFTCOANQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118073 SCANS=15639 55.018349 15258.0 59.359341 2569.0 68.997391 14860.0 104.274231 3881.0 109.044403 5220.0 115.053772 2962.0 136.19519 3223.0 138.054749 3505.0 138.708389 3135.0 149.015366 7221.0 152.06189 34405.0 153.015457 2932.0 153.069565 138299.0 154.077576 69476.0 165.069702 163170.0 165.085419 6673.0 166.077667 125297.0 168.056702 21410.0 175.030655 16031.0 176.061752 13791.0 181.064529 710447.0 182.072418 1775076.0 189.046265 7029.0 194.072327 263427.0 199.030685 102829.0 199.075226 17987.0 207.03949 3309.0 209.058548 15898.0 209.074051 3564.0 210.067276 1867045.0 215.024353 23196.0 217.041138 1807820.0 227.037003 14405.0 229.041138 15740.0 237.054184 152492.0 238.061966 231529.0 245.03479 48563.0 271.86731 4329.0 272.602844 52241.0 273.030762 3574621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118074 PEPMASS=543.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1 INCHI=InChI=1S/C15H9ClO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=NRSYNYFTCOANQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118074 SCANS=15640 53.635601 2225.0 55.651691 2235.0 59.892681 2443.0 60.54076 2326.0 82.404228 3217.0 92.383713 3392.0 100.926018 2514.0 104.290901 3086.0 121.153351 2844.0 203.734604 2693.0 205.479095 2635.0 215.63176 3124.0 228.512619 2692.0 235.040909 3625.0 243.020935 4907.0 271.016266 106849.0 375.694763 2761.0 400.251373 2566.0 463.955963 2782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118075 PEPMASS=272.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1 INCHI=InChI=1S/C15H9ClO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=NRSYNYFTCOANQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118075 SCANS=15641 57.573311 2044.0 58.919022 2304.0 73.947563 3363.0 79.742104 2354.0 80.74897 2166.0 83.544571 2129.0 84.959709 2590.0 129.350281 2363.0 135.9935 2341.0 153.069504 14248.0 181.064835 41305.0 188.037628 8326.0 207.038208 3908.0 216.873108 2347.0 221.051239 2766.0 244.028183 325270.0 256.088989 2329.0 272.02298 185142.0 272.09967 23098.0 284.977875 2409.0 316.984283 2501.0 364.973969 2497.0 509.736725 2763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118076 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-methoxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc(-c3ccccc3Cl)c(=O)oc2c1 INCHI=InChI=1S/C16H11ClO3/c1-19-11-7-6-10-8-13(16(18)20-15(10)9-11)12-4-2-3-5-14(12)17/h2-9H,1H3 INCHIAUX=HATZHDHMJOVXHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118076 SCANS=15642 69.187271 2284.0 73.941467 2705.0 82.944733 3571.0 84.959473 3461.0 104.273109 2996.0 125.014771 15551.0 127.903122 2493.0 128.733093 2546.0 152.061234 3710.0 153.069839 15567.0 165.069626 56798.0 166.077148 4417.0 171.167679 2672.0 178.075928 3162.0 178.386063 2661.0 180.056381 5288.0 181.064392 104631.0 188.037216 3301.0 193.064255 28514.0 195.080093 88314.0 196.087921 335778.0 199.030319 23722.0 200.038391 5573.0 208.051147 12961.0 208.087738 40358.0 209.037186 5597.0 209.059265 143593.0 216.033615 17769.0 224.082611 267544.0 228.032776 22820.0 231.056595 577407.0 236.046951 20410.0 240.908096 4699.0 243.056366 6269.0 244.027405 3248.0 251.069412 22419.0 252.077515 143796.0 259.051697 16536.0 272.022125 13488.0 287.046204 1236522.0 449.7677 2964.0 471.414124 2529.0 520.506165 2574.0 543.401978 2484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118077 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-methoxychromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc(-c3ccccc3Cl)c(=O)oc2c1 INCHI=InChI=1S/C16H11ClO3/c1-19-11-7-6-10-8-13(16(18)20-15(10)9-11)12-4-2-3-5-14(12)17/h2-9H,1H3 INCHIAUX=HATZHDHMJOVXHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118077 SCANS=15643 50.061459 2072.0 52.61356 2756.0 73.946159 2320.0 78.220863 1968.0 78.947029 2143.0 82.392677 2529.0 92.164093 2356.0 98.371147 2357.0 102.369888 2906.0 104.276093 2729.0 123.647346 2173.0 145.998718 2024.0 239.015076 2208.0 309.028107 142711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118078 PEPMASS=356.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1 INCHI=InChI=1S/C21H25NO4/c1-12-17(20(24)26-5)18(13-6-8-14(25-4)9-7-13)19-15(22-12)10-21(2,3)11-16(19)23/h6-9,18,22H,10-11H2,1-5H3 INCHIAUX=CUBFDZOYQBNDSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118078 SCANS=15644 50.992981 3288.0 82.199371 3077.0 83.048889 4844.0 84.354523 2958.0 87.28022 3248.0 92.136276 3622.0 99.484383 3151.0 104.039581 3168.0 104.049026 3137.0 132.044098 40414.0 134.06012 5381.0 136.211472 3547.0 144.080139 6803.0 145.087982 6563.0 149.046967 212610.0 154.050217 5962.0 160.039139 266579.0 164.070389 507236.0 171.081345 4302.0 171.105194 4671.0 173.083572 5795.0 186.595062 3387.0 188.106689 908299.0 189.114212 24208.0 190.085938 7989.0 192.065186 1425135.0 195.806412 3751.0 197.068985 4358.0 198.091644 4893.0 199.07428 7619.0 204.101944 19756.0 216.101624 1692550.0 218.080566 38205.0 218.117447 17719.0 230.116577 21630.0 232.095718 20815.0 247.116669 6905.0 248.127625 10073100.0 249.142059 7377.0 356.176117 5844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118079 PEPMASS=354.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1 INCHI=InChI=1S/C21H25NO4/c1-12-17(20(24)26-5)18(13-6-8-14(25-4)9-7-13)19-15(22-12)10-21(2,3)11-16(19)23/h6-9,18,22H,10-11H2,1-5H3 INCHIAUX=CUBFDZOYQBNDSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118079 SCANS=15645 58.457211 2666.0 70.337723 2694.0 81.034172 12883.0 92.401413 2909.0 93.034798 32994.0 94.800179 2997.0 95.013512 19116.0 99.652573 3276.0 108.022133 22998.0 118.391701 3514.0 120.008232 4369.0 121.675201 2712.0 128.625809 2885.0 133.786255 2803.0 134.025543 4362.0 144.162155 3210.0 149.048096 24204.0 150.055435 4250.0 151.039825 3855.0 152.071793 60574.0 158.010757 4062.0 160.076599 4803.0 161.047836 2983.0 162.055939 19255.0 162.092865 3218.0 164.071777 70304.0 170.097397 73123.0 172.07663 75517.0 173.061005 6171.0 176.071335 4890.0 176.107971 125353.0 177.079422 23487.0 181.03804 18773.0 186.092468 84761.0 188.108154 232730.0 189.080078 7034.0 190.087418 63294.0 200.108475 22527.0 202.087906 4346.0 202.123947 29830.0 204.102737 51961.0 207.090515 3362.0 213.079285 21666.0 214.087799 44692.0 216.066315 46199.0 218.117813 24247.0 219.089478 4558.0 223.064407 15998.0 228.103271 68200.0 230.082397 97712.0 231.090576 19488.0 238.086807 15072.0 245.07048 15216.0 246.113632 652598.0 248.695618 3233.0 254.08223 120973.0 254.112366 5121.0 255.054199 13822.0 255.090515 25544.0 259.135193 3414.0 263.080261 5225.0 264.104218 5847.0 264.139252 3932.0 278.118866 95107.0 279.12619 13386.0 280.134216 378938.0 290.082001 3695.0 290.116882 4478.0 292.098022 110486.0 296.129791 3954.0 306.113586 188087.0 307.12146 48258.0 307.158844 4245.0 308.128815 56490.0 311.116791 3483.0 322.144928 60768.0 324.124054 92230.0 339.149597 13446.0 354.171326 3517529.0 379.825806 3182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118080 PEPMASS=378.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1 INCHI=InChI=1S/C21H25NO4/c1-12-17(20(24)26-5)18(13-6-8-14(25-4)9-7-13)19-15(22-12)10-21(2,3)11-16(19)23/h6-9,18,22H,10-11H2,1-5H3 INCHIAUX=CUBFDZOYQBNDSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118080 SCANS=15646 60.472351 2904.0 73.953209 3866.0 126.811882 2787.0 126.82386 3148.0 131.926971 3073.0 136.211029 3085.0 157.976761 2996.0 168.849945 2844.0 190.26976 3024.0 209.090683 6160.0 218.070557 2842.0 225.003723 2963.0 307.118774 3907.0 322.143982 54201.0 378.166565 5242350.0 396.178192 11510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118081 PEPMASS=390.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)cc1 INCHI=InChI=1S/C21H25NO4/c1-12-17(20(24)26-5)18(13-6-8-14(25-4)9-7-13)19-15(22-12)10-21(2,3)11-16(19)23/h6-9,18,22H,10-11H2,1-5H3 INCHIAUX=CUBFDZOYQBNDSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118081 SCANS=15647 50.812 2566.0 51.21117 2086.0 56.04718 2012.0 57.496391 2432.0 73.969322 3257.0 92.398567 2420.0 100.87159 2324.0 103.616447 2427.0 104.307228 2530.0 126.974373 2876.0 136.238174 2517.0 170.098343 3463.0 180.325653 2487.0 188.107803 5509.0 209.770004 8134.0 225.659637 2476.0 228.103653 2640.0 230.08313 3760.0 246.113815 49350.0 276.781891 2816.0 280.134125 15121.0 292.09845 3114.0 306.113525 4271.0 308.13092 2626.0 322.14505 4376.0 354.171204 189305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118082 PEPMASS=376.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbonylamino)but-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(N=C(O)c1ccccc1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C23H25N3O2/c1-15(2)21(26-22(27)17-9-5-4-6-10-17)23(28)24-14-13-18-16(3)25-20-12-8-7-11-19(18)20/h4-12,25H,13-14H2,1-3H3,(H,24,28)(H,26,27) INCHIAUX=LTNUPJFUCZABBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118082 SCANS=15648 51.023621 4668.0 53.03907 23256.0 58.961121 3535.0 69.815842 2742.0 74.955833 2822.0 77.039108 5259.0 81.033913 4230.0 82.404953 4004.0 95.049187 11386.0 105.033577 1824269.0 117.05761 4610.0 117.069923 17507.0 121.455521 3014.0 130.065384 21395.0 131.085861 22959.0 141.070404 5051.0 143.073029 234970.0 155.29744 3278.0 156.081909 4931.0 157.08847 15473.0 157.581512 3623.0 158.096512 3850194.0 158.614319 4776.0 174.091583 34277.0 175.105606 4629.0 175.123001 271963.0 202.086258 502640.0 276.818542 3319.0 308.315796 3247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118083 PEPMASS=398.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbonylamino)but-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(N=C(O)c1ccccc1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C23H25N3O2/c1-15(2)21(26-22(27)17-9-5-4-6-10-17)23(28)24-14-13-18-16(3)25-20-12-8-7-11-19(18)20/h4-12,25H,13-14H2,1-3H3,(H,24,28)(H,26,27) INCHIAUX=LTNUPJFUCZABBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118083 SCANS=15649 64.074364 3299.0 84.959373 3083.0 92.384857 3214.0 103.912567 2882.0 104.295143 3533.0 109.701042 2883.0 141.972198 3084.0 143.072647 5550.0 151.686676 3154.0 158.096191 37015.0 160.706741 2860.0 173.435272 2987.0 192.815231 3144.0 197.105377 20849.0 206.021271 3869.0 209.285828 12853.0 303.210175 4913.0 320.726379 3270.0 396.129852 5763.0 398.183777 6247812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118084 PEPMASS=374.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbonylamino)but-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(N=C(O)c1ccccc1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C23H25N3O2/c1-15(2)21(26-22(27)17-9-5-4-6-10-17)23(28)24-14-13-18-16(3)25-20-12-8-7-11-19(18)20/h4-12,25H,13-14H2,1-3H3,(H,24,28)(H,26,27) INCHIAUX=LTNUPJFUCZABBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118084 SCANS=15650 54.725498 2422.0 59.6674 2638.0 66.267448 2984.0 68.013763 12961.0 73.126389 2448.0 93.034317 18814.0 96.045341 71600.0 118.708839 2644.0 120.04554 56662.0 121.029121 4858.0 130.066467 6470.0 131.037628 22999.0 137.23111 2838.0 139.0513 32370.0 142.066849 2941.0 144.081451 5800.0 145.065704 13064.0 147.081512 93937.0 151.338882 2681.0 156.081802 38029.0 158.044815 2739.0 158.061615 3605.0 171.092529 6495.0 172.077682 4473.0 173.108383 777999.0 174.092392 419391.0 174.580673 3051.0 175.064758 3711.0 199.087708 220657.0 200.071381 25723.0 202.087463 3142.0 209.112396 9096.0 209.13385 5868.0 217.097855 48683.0 277.134796 29522.0 288.243744 2884.0 296.138428 3821.0 356.176758 45415.0 357.021851 2947.0 374.187225 1796518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118085 PEPMASS=420.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbonylamino)but-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(N=C(O)c1ccccc1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C23H25N3O2/c1-15(2)21(26-22(27)17-9-5-4-6-10-17)23(28)24-14-13-18-16(3)25-20-12-8-7-11-19(18)20/h4-12,25H,13-14H2,1-3H3,(H,24,28)(H,26,27) INCHIAUX=LTNUPJFUCZABBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118085 SCANS=15651 76.205399 2340.0 96.04538 5675.0 120.045753 8597.0 136.260696 3014.0 139.052094 2557.0 147.081284 9873.0 173.108459 68927.0 174.092407 49128.0 199.087631 14240.0 267.066162 3239.0 310.305267 2287.0 374.187164 258102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118086 PEPMASS=217.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphondin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c2ccoc12 INCHI=InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 INCHIAUX=DLCJNIBLOSKIQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118086 SCANS=15652 52.62804 3391.0 55.018341 16212.0 61.01107 37738.0 66.046638 6705.0 66.727509 4638.0 71.558403 3266.0 78.36499 3166.0 79.021278 4417.0 79.054413 74526.0 89.039169 6536.0 91.05423 23852.0 92.35907 3846.0 97.007408 3813.0 97.641533 3018.0 102.046562 7911.0 103.053993 70233.0 105.069763 326400.0 115.054001 41079.0 118.031441 4635.0 118.041138 146506.0 118.62677 4275.0 119.04921 17862.0 128.951096 4417.0 130.041733 7379.0 131.049042 681275.0 132.056824 5277.0 133.064621 187684.0 145.028336 5033.0 145.064667 16654.0 146.036072 253118.0 149.059723 3558.0 157.010818 51607.0 158.036224 32626.0 159.055527 32714.0 161.059555 6768849.0 162.032059 3904.0 173.059631 37966.0 174.03093 589419.0 174.98439 13911.0 176.980545 6356.0 187.0401 3936.0 189.034164 8794.0 189.054321 811266.0 202.025757 1269302.0 217.049286 7815394.0 217.877609 4033.0 234.987488 15538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118087 PEPMASS=216.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphondin CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c2ccoc12 INCHI=InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3 INCHIAUX=DLCJNIBLOSKIQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118087 SCANS=15653 50.905159 2614.0 55.934898 5808.0 61.011101 18852.0 62.018909 5552.0 65.344856 2341.0 71.929573 3222.0 72.937317 16865.0 82.382072 3073.0 87.906502 4328.0 89.038803 3007.0 90.947739 17384.0 92.360764 2662.0 105.916939 4550.0 108.958237 2199.0 110.956337 2072.0 118.629227 3536.0 118.924767 24797.0 121.681458 2396.0 122.245369 2124.0 124.934868 3212.0 129.981735 2188.0 131.048767 3342.0 136.935287 13403.0 145.028442 103232.0 147.285965 2751.0 148.432266 2393.0 148.971359 11150.0 150.950241 2859.0 158.035751 3159.0 159.044083 4471.0 161.059647 11510.0 162.491058 29851.0 162.991821 4891.0 166.982361 3146.0 170.002167 3442.0 171.496429 39512.0 173.023376 685405.0 173.999161 2944.0 174.025894 3196.0 174.995544 3127.0 184.000412 56476.0 184.500793 2847.0 188.046768 545236.0 189.051529 4500.0 192.507462 5388.0 193.005569 106782.0 193.506866 13300.0 195.508423 15847.0 201.018219 464051.0 204.513245 15684.0 205.013382 2701.0 216.041687 797991.0 217.048584 24350.0 415.996887 3374.0 419.851471 2646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118088 PEPMASS=436.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(5-methyl-2-(2-thienyl)(1,3-oxazol-4-yl))methylthio]-9-(4-methylphenyl)hydr opurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccs4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O2S2/c1-12-5-7-14(8-6-12)26-18-17(19(27)23-11-22-18)25-21(26)30-10-15-13(2)28-20(24-15)16-4-3-9-29-16/h3-9,11H,10H2,1-2H3,(H,22,23,27) INCHIAUX=QJBBYQCPYXBWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118088 SCANS=15654 69.029602 7204.0 69.033867 210166.0 69.948227 2651.0 69.974953 4650.0 82.392616 3981.0 84.86985 3528.0 91.054382 6714.0 110.005867 2214073.0 110.989807 41118.0 123.026543 3847.0 128.016571 5127.0 139.991165 6063.0 143.060318 6686.0 151.032593 6775.0 167.002197 46803.0 178.031998 3173826.0 187.032516 21996.0 215.027023 29949.0 219.058823 6443.0 232.055618 23588.0 238.090088 3655.0 242.037704 4689.0 244.052597 3931.0 259.064453 557107.0 266.96286 3622.0 436.088898 457976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118089 PEPMASS=458.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(5-methyl-2-(2-thienyl)(1,3-oxazol-4-yl))methylthio]-9-(4-methylphenyl)hydr opurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccs4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O2S2/c1-12-5-7-14(8-6-12)26-18-17(19(27)23-11-22-18)25-21(26)30-10-15-13(2)28-20(24-15)16-4-3-9-29-16/h3-9,11H,10H2,1-2H3,(H,22,23,27) INCHIAUX=QJBBYQCPYXBWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118089 SCANS=15655 50.746189 2624.0 55.26693 2585.0 57.291241 2392.0 69.03389 27427.0 73.949944 2936.0 81.161522 2851.0 91.753731 2608.0 92.371696 2914.0 110.005898 357237.0 178.032043 323533.0 181.554001 2546.0 279.030487 116002.0 280.038818 30115.0 281.0466 75971.0 458.071014 1556279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118090 PEPMASS=434.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(5-methyl-2-(2-thienyl)(1,3-oxazol-4-yl))methylthio]-9-(4-methylphenyl)hydr opurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccs4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O2S2/c1-12-5-7-14(8-6-12)26-18-17(19(27)23-11-22-18)25-21(26)30-10-15-13(2)28-20(24-15)16-4-3-9-29-16/h3-9,11H,10H2,1-2H3,(H,22,23,27) INCHIAUX=QJBBYQCPYXBWEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118090 SCANS=15656 57.97522 156194.0 58.557301 2509.0 58.613541 2421.0 65.014099 15680.0 65.998222 5750.0 73.961067 2793.0 92.025093 3621.0 103.920692 2710.0 121.003143 2844.0 136.22728 2840.0 155.06163 129538.0 156.056763 41713.0 185.413025 3031.0 187.033264 22153.0 197.059479 92381.0 197.07959 3896.0 198.067093 22640.0 209.93721 4796.0 223.063416 10453.0 225.078308 60969.0 228.02417 62585.0 255.034805 404283.0 256.042664 709305.0 257.050232 140487.0 303.257172 3520.0 434.075104 81260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118091 PEPMASS=167.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4,6-dimethylpyridine-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C(=O)O)c(N)n1 INCHI=InChI=1S/C8H10N2O2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H2,9,10)(H,11,12) INCHIAUX=XITZJLJVSFQXLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118091 SCANS=15657 50.607651 18413.0 53.03923 22538.0 55.958309 17468.0 63.92572 16349.0 67.054558 77618.0 74.531639 18031.0 77.039307 38502.0 79.054626 26458.0 80.049744 18504498.0 81.058098 30183.0 84.959846 234892.0 94.065247 1057138.0 96.080841 592972.0 99.003639 26181.0 104.049461 265089.0 105.044617 35668.0 106.052521 496306.0 106.064857 26611.0 119.060333 35325.0 121.075958 4577535.0 122.059967 2363811.0 124.050461 36652.0 131.060059 338786.0 134.047409 26327.0 139.074356 45166.0 139.086472 1439627.0 149.070862 78451632.0 167.08139 21865930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118092 PEPMASS=149.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4,6-dimethylpyridine-3-carboxylic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C(=O)O)c(N)n1 INCHI=InChI=1S/C8H10N2O2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H2,9,10)(H,11,12) INCHIAUX=XITZJLJVSFQXLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118092 SCANS=15658 51.023521 4153.0 53.039089 53649.0 65.038986 14522.0 67.054642 44972.0 68.049759 3042.0 68.63662 2863.0 79.054512 12852.0 80.049759 3545675.0 81.033653 3337.0 81.057564 13026.0 84.960167 4477.0 93.044868 4744.0 93.057213 4756.0 94.065224 337585.0 95.049057 13397.0 96.044449 6174.0 96.080902 45630.0 99.003197 10455.0 104.041367 6088.0 104.049393 187933.0 105.044533 55044.0 106.052528 244484.0 107.898643 2644.0 119.060226 12335.0 121.028572 6403.0 121.075958 588409.0 122.049667 4895.0 122.059937 176643.0 131.060257 134966.0 139.086502 118983.0 149.025589 30545.0 149.070862 2335759.0 151.024124 24577.0 167.055252 17910.0 167.081558 4891.0 169.034393 81963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118093 PEPMASS=165.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4,6-dimethylpyridine-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C(=O)O)c(N)n1 INCHI=InChI=1S/C8H10N2O2/c1-4-3-5(2)10-7(9)6(4)8(11)12/h3H,1-2H3,(H2,9,10)(H,11,12) INCHIAUX=XITZJLJVSFQXLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118093 SCANS=15659 61.635342 2944.0 62.84597 3084.0 64.01886 20157.0 66.758049 2856.0 80.050362 560587.0 83.410141 2629.0 92.39782 3385.0 93.652863 2951.0 94.040962 16331.0 96.960052 11744.0 105.045723 68636.0 120.985519 5106.0 121.077057 5703114.0 121.348053 2651.0 122.035789 113304.0 122.080307 5902.0 136.93222 25332.0 139.401733 2960.0 140.046371 18112.0 150.018341 52971.0 164.895844 19699.0 165.04213 358307.0 165.06665 706087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118094 PEPMASS=323.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H22N2O2/c1-14-17(18-5-3-4-6-19(18)22-14)11-12-21-20(23)13-15-7-9-16(24-2)10-8-15/h3-10,22H,11-13H2,1-2H3,(H,21,23) INCHIAUX=CYZXOWJMICQRCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118094 SCANS=15660 61.2034 3150.0 68.509407 3330.0 78.905724 3578.0 79.609039 3174.0 80.049789 6504.0 82.396103 3837.0 91.054291 39238.0 92.377434 5638.0 101.592018 3357.0 115.054138 33215.0 116.062561 5510.0 117.057228 46364.0 117.069763 109757.0 118.065681 6954.0 121.064659 852434.0 129.070312 5991.0 130.065018 91835.0 130.076065 3903.0 131.073425 12132.0 131.085205 78707.0 132.081238 26567.0 141.069473 60179.0 142.06543 6603.0 143.072815 1505212.0 144.756699 3405.0 146.096802 6616.0 156.080887 14337.0 157.088135 53762.0 157.583115 5870.0 158.096268 11536296.0 158.612152 6040.0 166.086441 35751.0 170.096954 5137.0 175.122818 152429.0 192.101547 93904.0 288.135101 4634.0 306.147583 31875.0 323.174774 651950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118095 PEPMASS=345.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H22N2O2/c1-14-17(18-5-3-4-6-19(18)22-14)11-12-21-20(23)13-15-7-9-16(24-2)10-8-15/h3-10,22H,11-13H2,1-2H3,(H,21,23) INCHIAUX=CYZXOWJMICQRCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118095 SCANS=15661 73.396004 2852.0 73.400909 2588.0 104.285103 2980.0 209.703262 5651.0 259.596527 2752.0 263.680115 2910.0 308.582123 2706.0 345.156738 3910146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118096 PEPMASS=321.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H22N2O2/c1-14-17(18-5-3-4-6-19(18)22-14)11-12-21-20(23)13-15-7-9-16(24-2)10-8-15/h3-10,22H,11-13H2,1-2H3,(H,21,23) INCHIAUX=CYZXOWJMICQRCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118096 SCANS=15662 58.07513 2221.0 61.18428 2330.0 61.2216 2204.0 73.968979 2752.0 90.075073 2443.0 92.995171 2447.0 104.308197 2792.0 106.042183 40403.0 108.021431 59494.0 116.928436 11809.0 130.065903 5355.0 130.94603 2340.0 138.032104 27196.0 144.080826 4207.0 158.004395 3623.0 164.071472 17607.0 173.108047 147988.0 197.14534 2437.0 199.08812 4914.0 204.98938 2552.0 209.197006 8189.0 254.986176 19160.0 280.986298 2743.0 320.97641 9600.0 321.160583 916355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118097 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H22N2O2/c1-14-17(18-5-3-4-6-19(18)22-14)11-12-21-20(23)13-15-7-9-16(24-2)10-8-15/h3-10,22H,11-13H2,1-2H3,(H,21,23) INCHIAUX=CYZXOWJMICQRCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118097 SCANS=15663 54.492599 2317.0 85.441383 2262.0 88.169868 2606.0 92.401382 2663.0 99.948883 2314.0 102.017982 2295.0 106.042229 4083.0 108.021767 10259.0 120.91169 2339.0 147.018448 2455.0 173.108688 22959.0 202.524902 2524.0 216.989822 2934.0 282.98053 4413.0 310.104523 2455.0 321.160583 186997.0 366.982086 11875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118098 PEPMASS=459.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O INCHI=InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 INCHIAUX=FWZKNPRCZCUJMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118098 SCANS=15664 65.796181 4150.0 67.082893 3822.0 105.12381 4166.0 135.044006 19856.0 137.022995 5366.0 137.05957 17471.0 139.039169 4145.0 141.019196 5391.0 149.02301 6803.0 149.05899 5093.0 151.039185 146530.0 153.018173 7390.0 161.05957 6399.0 163.038864 9504.0 164.046188 5170.0 177.054565 7672.0 178.061386 4952.0 179.033829 6889.0 183.029129 54898.0 197.043594 16026.0 199.023132 7935.0 201.053772 6070.0 213.053085 5188.0 215.069717 20276.0 217.04982 43012.0 225.054047 7915.0 227.06926 9095.0 228.041748 4084.0 229.048981 17267.0 236.046005 6333.0 239.033722 5075.0 241.049637 4899.0 242.056595 5212.0 243.065201 48908.0 246.052155 6939.0 253.048706 21057.0 254.056519 9499.0 255.063614 30273.0 256.036041 21148.0 256.072662 25489.0 257.044739 19402.0 257.079742 8487.0 261.076233 48243.0 264.043945 4946.0 267.029175 5756.0 267.06366 6720.0 268.072632 20102.0 269.043945 27251.0 269.077026 14223.0 270.022675 4648.0 270.05246 21879.0 271.059845 260777.0 272.067719 6105.0 273.076447 9919.0 274.047028 51496.0 281.044312 21868.0 282.053162 30649.0 283.060059 162789.0 284.030914 37981.0 284.067902 66321.0 285.039154 30650.0 285.07486 198047.0 286.082947 24880.0 288.062073 5172.0 289.070465 113351.0 295.024719 6169.0 295.059296 6215.0 296.031189 7636.0 296.067596 88439.0 297.039093 8326.0 297.075348 140341.0 298.046692 6534.0 299.05481 1563219.0 300.063782 6943.0 301.068848 30742.0 302.042053 115762.0 303.04895 6173.0 303.085663 5712.0 309.041382 5650.0 310.046783 26834.0 311.05484 374580.0 312.025818 53756.0 312.06308 51513.0 313.03653 8672.0 313.070404 238256.0 314.078156 510934.0 315.047943 9816.0 315.086884 7968.0 316.057281 58126.0 317.065399 2653261.0 324.062775 64795.0 325.070526 362756.0 326.040863 8967.0 327.04953 366504.0 328.057373 9441.0 329.06543 198017.0 330.037415 70406.0 330.074371 8983.0 331.042175 4894.0 331.081421 75664.0 332.053253 6404.0 341.065277 435852.0 342.073212 1510496.0 343.082428 55645.0 344.051208 79485.0 345.060272 1657513.0 359.075745 1109551.0 360.083618 582293.0 374.098389 6741.0 375.107086 1610634.0 402.091461 6892.0 417.117615 6322857.0 459.128937 5986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118099 PEPMASS=481.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O INCHI=InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 INCHIAUX=FWZKNPRCZCUJMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118099 SCANS=15665 54.572781 2801.0 78.645279 2612.0 115.055733 2964.0 115.470749 2846.0 118.646042 3029.0 126.931503 2632.0 132.437454 2936.0 176.136124 2748.0 230.607422 2728.0 328.294312 3292.0 339.049225 3181.0 381.060211 3602.0 409.057312 6108.0 423.070251 10701.0 424.075989 11881.0 438.091949 10911.0 439.099701 537742.0 466.087189 22173.0 480.124634 11377.0 481.110229 2104357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118100 PEPMASS=459.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O INCHI=InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 INCHIAUX=FWZKNPRCZCUJMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118100 SCANS=15666 61.38689 3098.0 135.043549 6638.0 136.196228 3060.0 137.059708 3979.0 151.038803 54533.0 153.017258 2982.0 183.02829 19164.0 195.263611 3664.0 197.042847 5012.0 203.034348 4612.0 210.001816 6654.0 215.070007 3352.0 217.049164 19390.0 225.054092 4035.0 226.062149 5593.0 229.048431 3617.0 243.064651 19579.0 253.050018 6187.0 255.065125 6454.0 256.037262 4793.0 256.072266 3958.0 257.045197 4718.0 257.07843 5491.0 261.075317 16086.0 268.075317 3836.0 269.044647 7264.0 270.051788 4619.0 271.059723 117369.0 273.075256 4937.0 274.046906 24326.0 281.043182 4946.0 282.052063 15025.0 283.059174 61416.0 284.030853 19571.0 284.0672 25464.0 285.039734 10741.0 285.073975 85248.0 286.081604 7689.0 289.070648 47469.0 296.068329 39345.0 297.075104 53172.0 298.046234 4464.0 299.054443 633960.0 301.069641 13238.0 302.041016 46431.0 303.393646 3920.0 311.054138 152318.0 312.025757 23304.0 312.063171 16698.0 313.031494 6112.0 313.070068 104843.0 314.07785 205857.0 314.119415 7406.0 316.056885 19675.0 317.065033 1093236.0 324.0625 21848.0 325.070221 134260.0 327.049347 140762.0 329.065277 70855.0 330.037384 24337.0 331.081879 38187.0 341.065094 174751.0 342.072906 653092.0 343.081909 24665.0 344.050903 29824.0 345.059906 702324.0 359.075439 466970.0 360.083313 258368.0 375.106781 689402.0 417.11734 2766691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118101 PEPMASS=481.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O INCHI=InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3 INCHIAUX=FWZKNPRCZCUJMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118101 SCANS=15667 74.508919 2740.0 76.603287 2960.0 81.012833 2786.0 81.546356 2767.0 123.122223 2888.0 149.708984 2538.0 185.370316 3348.0 269.972565 3362.0 323.05719 3029.0 339.858002 3165.0 423.068817 4316.0 424.073853 5136.0 438.090759 10410.0 439.099182 377167.0 461.689301 3132.0 466.088104 16359.0 480.123718 11755.0 481.109924 1569049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118102 PEPMASS=277.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]furan-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2cocc2C(=O)O)cc1OC INCHI=InChI=1S/C14H12O6/c1-18-11-4-3-8(5-12(11)19-2)13(15)9-6-20-7-10(9)14(16)17/h3-7H,1-2H3,(H,16,17) INCHIAUX=DZFTYZDYCLRQLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118102 SCANS=15668 66.74968 3324.0 67.018143 5568.0 74.930962 10930.0 79.054573 4296.0 83.012909 4157.0 84.959877 12333.0 91.054123 11348.0 95.012749 53063.0 103.054138 6704.0 104.296692 4268.0 107.048943 5216.0 109.028236 25027.0 110.550339 2857.0 115.054138 37822.0 116.061729 2963.0 117.070343 3264.0 118.041153 10904.0 123.007462 23179.0 124.051697 83004.0 125.023247 5753.0 128.062012 13723.0 129.069717 16109.0 131.049149 31633.0 132.056839 54389.0 135.043945 27711.0 139.002396 342763.0 139.07515 182145.0 141.007278 3126.0 141.018356 16908.0 142.040848 17333.0 143.049179 19861.0 144.056854 16139.0 145.027924 3052.0 145.065109 23646.0 146.072296 5811.0 147.04361 3746.0 147.080399 5932.0 155.048782 15430.0 157.01297 778225.0 159.043884 41860.0 159.057724 4470.0 159.080231 4566.0 160.051788 51594.0 161.059097 4466.0 163.038651 5273.0 165.054398 90924.0 170.035782 27275.0 171.044006 31719.0 173.059296 23365.0 174.030365 4192.0 174.067078 3221.0 175.023529 3253.0 175.038712 18477.0 175.07518 62179.0 183.042526 3560.0 184.051987 4121.0 185.022675 19731.0 185.059525 42761.0 186.030853 16584.0 187.038574 68888.0 188.046448 73615.0 197.022995 6197.0 198.031265 20363.0 199.038651 57041.0 200.046875 20389.0 201.018539 20154.0 201.053772 22979.0 202.063187 3077.0 203.033798 13644.0 203.069824 133887.0 213.054153 30469.0 214.026489 19335.0 214.061569 23669.0 215.033524 413617.0 216.041443 102346.0 220.906952 2816.0 225.017883 17975.0 226.000168 5245.0 226.025528 159859.0 227.033356 17329.0 228.041809 5555.0 229.013031 18694.0 229.049194 41059.0 230.02095 32750.0 230.056931 108264.0 231.02919 4908.0 231.064667 34088.0 241.049271 34978.0 242.022278 3314.0 242.056717 27719.0 243.028275 46920.0 244.01355 3281.0 244.036072 152005.0 259.059601 1333415.0 277.070221 167158.0 277.098785 4658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118103 PEPMASS=275.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]furan-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2cocc2C(=O)O)cc1OC INCHI=InChI=1S/C14H12O6/c1-18-11-4-3-8(5-12(11)19-2)13(15)9-6-20-7-10(9)14(16)17/h3-7H,1-2H3,(H,16,17) INCHIAUX=DZFTYZDYCLRQLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118103 SCANS=15669 65.002937 299927.0 69.764503 2626.0 86.901459 2525.0 117.034393 27481.0 119.050797 4058.0 120.990601 3075.0 121.029533 4982.0 123.045357 4810.0 127.055153 3319.0 129.034546 14502.0 131.013168 3100.0 131.049988 3549.0 132.021851 2834.0 133.029587 10607.0 136.237854 3228.0 142.991913 3750.0 143.049942 19239.0 145.029541 211445.0 146.037216 12478.0 146.192535 2500.0 147.044998 13956.0 157.029419 95334.0 158.038773 3369.0 159.045181 61683.0 160.052551 20789.0 161.023849 6308.0 161.06102 4108.0 163.040771 19601.0 163.054306 2577.0 171.044342 18899.0 173.024384 634381.0 175.004517 4134.0 175.040695 3988.0 176.010223 3962.0 185.024399 3711.0 187.040344 29210.0 188.047821 109678.0 189.019394 10924.0 190.026718 6291.0 191.036377 4803.0 197.025589 3213.0 198.032333 11561.0 200.011688 53130.0 201.019348 1102906.0 203.071365 16957.0 205.049576 6365.0 206.897797 3537.0 215.034912 50372.0 216.042618 236900.0 220.683914 3001.0 231.066238 1293673.0 275.057465 4815.0 288.836212 2967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118104 PEPMASS=299.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]furan-3-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2cocc2C(=O)O)cc1OC INCHI=InChI=1S/C14H12O6/c1-18-11-4-3-8(5-12(11)19-2)13(15)9-6-20-7-10(9)14(16)17/h3-7H,1-2H3,(H,16,17) INCHIAUX=DZFTYZDYCLRQLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118104 SCANS=15670 73.957626 2148.0 85.31575 2115.0 105.696663 2176.0 114.390503 2522.0 121.367249 2140.0 123.709641 2774.0 299.05191 468989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118105 PEPMASS=551.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]furan-3-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)c2cocc2C(=O)O)cc1OC INCHI=InChI=1S/C14H12O6/c1-18-11-4-3-8(5-12(11)19-2)13(15)9-6-20-7-10(9)14(16)17/h3-7H,1-2H3,(H,16,17) INCHIAUX=DZFTYZDYCLRQLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118105 SCANS=15671 54.2271 2359.0 57.886848 2719.0 65.003036 6230.0 118.687019 2571.0 145.029953 5663.0 151.091187 2993.0 157.02916 3147.0 158.015915 3254.0 173.02475 18830.0 188.047424 4035.0 199.286972 2619.0 201.019165 51342.0 211.935974 2415.0 231.066116 91983.0 275.055573 16395.0 355.945251 2716.0 454.304932 3027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118106 PEPMASS=351.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vinpocetine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32 INCHI=InChI=1S/C22H26N2O2/c1-3-22-11-7-12-23-13-10-16-15-8-5-6-9-17(15)24(19(16)20(22)23)18(14-22)21(25)26-4-2/h5-6,8-9,14,20H,3-4,7,10-13H2,1-2H3/t20-,22+/m1/s1 INCHIAUX=DDNCQMVWWZOMLN-IRLDBZIGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118106 SCANS=15672 50.461979 4021.0 56.04995 83592.0 58.065578 65608.0 62.686249 3560.0 68.049957 16744.0 70.065514 88185.0 79.054413 6828.0 80.049698 6204.0 82.065521 6077.0 84.081123 19471.0 87.460907 4168.0 91.054382 73273.0 92.370239 4304.0 93.07019 4919.0 95.085258 5462.0 96.080544 4340.0 98.096321 18246.0 103.054367 4419.0 105.069801 20376.0 106.064667 5166.0 107.085808 7238.0 108.080589 7112.0 110.096542 9377.0 112.112137 25037.0 115.054466 8624.0 117.070007 5932.0 118.064934 5033.0 119.085823 8793.0 120.08075 7348.0 129.069702 4582.0 130.065155 25275.0 132.081055 15498.0 134.096344 26098.0 135.104568 17005.0 136.112717 6652.0 141.973251 4020.0 142.065628 4101.0 143.085281 4924.0 144.080902 87401.0 146.096375 15984.0 148.112732 6888.0 156.080231 9659.0 158.096466 24397.0 160.076721 5613.0 162.091431 6328.0 165.070007 18509.0 167.072449 9980.0 168.080078 14423.0 170.05954 5189.0 170.096619 6143.0 173.106369 4439.0 178.077911 18634.0 179.08548 47476.0 180.0793 31645.0 181.088394 46207.0 182.096375 30042.0 185.1073 4747.0 188.069916 5648.0 190.065582 5996.0 191.071533 32293.0 192.080353 34057.0 192.095779 19066.0 193.085098 48330.0 193.10434 17809.0 194.09581 66031.0 195.104721 45305.0 196.111862 16780.0 204.080521 80421.0 204.100311 5702.0 205.087967 185910.0 206.096146 272191.0 207.101746 182439.0 208.077682 8523.0 208.112 283452.0 208.13118 11648.0 209.119919 145820.0 210.09166 5030.0 210.126923 42465.0 217.085541 29204.0 218.095917 85571.0 218.118011 6348.0 219.10434 258202.0 220.112259 277965.0 221.120178 218358.0 222.127716 566449.0 223.061447 5736.0 223.136917 44469.0 224.069901 35855.0 224.142853 7690.0 225.077866 51130.0 226.086319 6938.0 226.122589 31406.0 230.095505 8305.0 230.119171 5481.0 231.102081 28472.0 232.111923 83784.0 232.134476 8420.0 233.082642 14814.0 233.119827 74988.0 234.127457 513288.0 235.136597 167477.0 236.071243 41285.0 236.143188 576409.0 237.077957 47055.0 237.151031 5824.0 238.085785 108194.0 238.123474 10047.0 239.09375 94395.0 240.102264 19492.0 245.119598 22995.0 246.12796 48113.0 247.097443 7590.0 247.124741 22323.0 248.06958 5869.0 248.144958 178634.0 249.103851 9088.0 249.14032 113169.0 250.085938 161160.0 250.160706 172975.0 251.093689 452039.0 251.152771 38063.0 252.070724 5938.0 252.101669 359369.0 252.136002 24889.0 253.109467 376755.0 254.117172 235351.0 254.147781 5409.0 260.143921 32909.0 261.149292 5478.0 262.086456 21788.0 262.121368 32854.0 262.153595 23314.0 263.09433 7169.0 263.153473 8351.0 264.101593 205388.0 264.134155 9647.0 265.109436 439163.0 266.117218 2560615.0 267.125 93255.0 268.132874 40737.0 274.123138 4898.0 275.117981 41737.0 275.14798 5586.0 276.101257 87090.0 276.129639 31500.0 277.108612 114549.0 277.137695 7955.0 277.168365 160496.0 278.117249 325037.0 278.171783 41862.0 279.125427 362022.0 279.184021 188589.0 280.132812 3281520.0 281.140472 181209.0 282.148132 186284.0 290.118652 7191.0 291.124756 10078.0 292.132446 103463.0 293.139008 193543.0 294.148315 1227338.0 295.144745 32079.0 296.164124 34803.0 304.132416 53798.0 305.134308 35427.0 305.171844 8014.0 306.106323 5482.0 306.119141 3881.0 306.148071 282525.0 307.155518 66510.0 308.163971 557316.0 320.164154 24702.0 321.158813 240949.0 322.17804 417538.0 323.174347 260422.0 324.194366 45863.0 334.179993 23914.0 349.513062 5384.0 351.206085 9700543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118107 PEPMASS=348.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-methoxy-4-[(4-phenyl(1,2,5,6-tetrahydropyridyl))methyl]chromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H21NO3/c1-25-19-7-8-20-18(13-22(24)26-21(20)14-19)15-23-11-9-17(10-12-23)16-5-3-2-4-6-16/h2-9,13-14H,10-12,15H2,1H3 INCHIAUX=OSDUWIFNRWRJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118107 SCANS=15673 55.018349 53370.0 82.40847 3197.0 91.054314 23443.0 92.390892 2609.0 95.049026 6918.0 102.045769 5114.0 102.241043 2485.0 103.05407 4109.0 109.064987 11474.0 115.054237 17031.0 117.069473 4546.0 121.064713 18764.0 123.043861 16351.0 130.040817 3518.0 130.065247 15883.0 131.072723 3711.0 132.056763 4705.0 133.054214 2742.0 133.064636 25408.0 135.080353 14569.0 136.075668 150804.0 136.2285 3544.0 137.059769 15790.0 145.064575 100189.0 146.035507 3108.0 146.061035 2708.0 147.06752 19208.0 147.080322 48155.0 148.051544 11806.0 148.075378 16462.0 149.059647 17633.0 150.487793 3096.0 158.060043 26470.0 159.068054 24802.0 160.051285 18854.0 160.075119 3132.0 161.059601 457757.0 162.05481 33101.0 162.067581 11945.0 162.091385 58169.0 163.075195 19981.0 164.070496 285243.0 172.075226 20855.0 173.059647 185069.0 173.073257 3557.0 174.090225 3864.0 175.061874 56658.0 175.075424 206234.0 176.07045 243392.0 177.055084 25079.0 186.055191 5854.0 189.054367 129108.0 189.0737 5245.0 190.08606 470879.0 191.069855 17179.0 200.070953 4735.0 201.054718 30676.0 203.05751 4519.0 218.080978 1707697.0 287.107971 4098.0 348.158875 131361.0 348.37912 2998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118108 PEPMASS=370.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-methoxy-4-[(4-phenyl(1,2,5,6-tetrahydropyridyl))methyl]chromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H21NO3/c1-25-19-7-8-20-18(13-22(24)26-21(20)14-19)15-23-11-9-17(10-12-23)16-5-3-2-4-6-16/h2-9,13-14H,10-12,15H2,1H3 INCHIAUX=OSDUWIFNRWRJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118108 SCANS=15674 56.995152 2394.0 75.189812 2284.0 104.301208 2108.0 370.140717 254766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118109 PEPMASS=644.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bulleyaconotine A CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14 INCHI=InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22?,23?,24?,25?,26-,27-,28?,29-,30+,32?,33-,34+,35?/m0/s1 INCHIAUX=GAZDXIGXYWVWQX-VHNYSHLJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118109 SCANS=15675 50.015469 5943.0 51.023418 11797.0 53.03907 11100.0 55.0182 12384.0 55.0546 11066.0 56.047031 7572.0 56.049911 162109.0 58.065529 465952.0 59.04953 62590.0 63.02335 8074.0 65.038872 10545.0 67.054588 46654.0 68.025887 36048.0 70.061256 6330.0 70.065376 131348.0 71.049408 127093.0 72.081047 410283.0 72.599327 5146.0 75.044342 268867.0 77.038849 27075.0 79.01786 20295.0 79.054413 143296.0 80.049667 40466.0 81.033791 40266.0 81.069923 19937.0 82.064949 31101.0 82.39698 8188.0 83.049156 6967.0 84.080917 72934.0 85.028526 80581.0 85.064781 30561.0 86.059677 8301.0 88.075752 63197.0 91.05426 259218.0 92.025543 123519.0 93.069901 52607.0 94.064957 27264.0 95.049049 119558.0 96.080627 39897.0 97.064682 33321.0 97.088303 5801.0 98.096428 96215.0 100.075706 6342.0 101.059486 6674.0 102.091179 319067.0 103.053917 60684.0 105.044563 26693.0 105.069817 131024.0 106.064774 12336.0 107.049217 60333.0 107.084709 5948.0 108.05703 7737.0 108.080597 457238.0 109.064728 64100.0 109.088348 7196.0 110.096046 28092.0 111.043762 8326.0 114.091347 11399.0 115.053978 51935.0 116.061989 20585.0 117.06971 113192.0 118.064507 9626.0 119.049217 47604.0 119.085243 25002.0 120.080353 21771.0 121.064423 82688.0 121.088333 36630.0 122.071869 7133.0 122.096184 181255.0 123.043671 12730.0 123.068092 4513.0 123.071213 5777.0 123.079758 53424.0 123.103653 8492.0 124.075607 23263.0 124.111862 69543.0 125.059532 207178.0 128.061691 75810.0 128.106491 28335.0 129.05867 6496.0 129.069534 181927.0 131.048981 38833.0 131.074615 9685.0 131.085358 137692.0 132.080353 23905.0 132.433884 5859.0 133.064362 43668.0 133.101547 7794.0 134.096069 62622.0 134.637329 7272.0 135.043854 11421586.0 135.451859 7214.0 136.075363 21433.0 136.111908 21168.0 137.059158 27519.0 137.096085 12333.0 138.091034 62885.0 140.106842 11676.0 141.069504 97426.0 142.077545 24638.0 143.072937 8542.0 143.08493 80314.0 144.056458 20702.0 144.080307 10285.0 145.064163 39536.0 145.087997 32263.0 145.100998 22402.0 146.059677 9746.0 146.07254 22319.0 146.09639 87386.0 147.043579 5309.0 147.068436 7249.0 147.08017 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176.106613 72858.0 176.142639 6059.0 177.069687 7324.0 177.090744 9160.0 178.077469 66688.0 178.122238 336453.0 179.068954 8853.0 179.085342 107381.0 179.129608 21679.0 180.092285 9740.0 180.138428 20338.0 181.06427 21291.0 181.085144 6662.0 181.101135 57553.0 182.071411 12164.0 182.096359 13030.0 183.07988 24407.0 184.090836 8017.0 184.112213 55916.0 185.095673 43968.0 185.11911 22224.0 186.090652 28474.0 186.127197 67938.0 187.076233 9627.0 187.097351 15735.0 187.135162 7579.0 188.105972 57468.0 188.143555 38131.0 189.075531 8671.0 190.078598 35659.0 190.122894 39017.0 190.157913 7379.0 191.085815 93928.0 192.091919 44272.0 192.138168 33372.0 193.100983 102092.0 194.072296 11599.0 195.080856 38546.0 195.116867 30633.0 196.088837 12074.0 196.111649 25787.0 197.096329 43721.0 197.115845 6617.0 198.127655 32408.0 199.134552 8844.0 200.106995 10593.0 200.143356 34732.0 201.089813 9344.0 202.077133 57105.0 202.121964 20579.0 203.085236 116812.0 204.092453 92347.0 204.138153 32263.0 205.101166 107477.0 206.110413 31433.0 207.079971 36068.0 207.116226 50931.0 208.088104 29002.0 208.110657 10882.0 208.131866 10506.0 209.096725 51529.0 209.117126 9109.0 210.104752 10934.0 210.127365 32616.0 211.112549 30392.0 211.134705 8930.0 212.105988 22956.0 212.142593 10088.0 213.090317 10051.0 214.122147 9479.0 215.084763 42066.0 215.106445 11255.0 216.093216 59351.0 216.138092 23349.0 217.101227 69351.0 218.071899 10507.0 218.116043 49844.0 218.15451 23153.0 219.080048 35334.0 219.11734 85496.0 220.087601 21228.0 220.111984 5922.0 220.169006 216167.0 221.095978 60501.0 221.131943 26753.0 222.105469 14954.0 222.127289 38831.0 222.14859 18860.0 223.111618 44805.0 223.133606 7914.0 224.106995 20351.0 224.142426 23811.0 225.090408 7231.0 225.12764 12321.0 226.122467 26989.0 227.1073 6519.0 227.129974 6814.0 228.094391 9373.0 228.137604 9537.0 229.101486 37155.0 230.109024 7433.0 230.154434 6933.0 231.079742 7447.0 231.117447 43387.0 232.087555 27537.0 232.110168 7420.0 233.095642 35277.0 234.102646 22458.0 234.127228 31106.0 235.112457 40394.0 235.135635 8365.0 236.119583 7744.0 236.142715 24249.0 237.127701 44834.0 237.149902 6405.0 238.123138 6476.0 238.15889 9909.0 239.106522 7480.0 240.138611 24299.0 242.15416 8656.0 243.117737 6507.0 244.088501 9308.0 244.16803 9690.0 245.094925 12817.0 245.176895 6467.0 246.102982 21638.0 247.110016 52293.0 247.135925 6976.0 248.118195 7782.0 248.142273 42228.0 249.126343 34391.0 249.151764 6759.0 250.122498 25836.0 250.158112 24220.0 251.105209 6626.0 251.141922 11200.0 252.13739 35191.0 253.120804 9428.0 254.153854 20867.0 256.170013 11934.0 258.149475 7937.0 259.110901 7077.0 261.125458 12496.0 262.122742 21125.0 262.158691 31900.0 263.136902 8220.0 264.13797 30756.0 264.170746 12667.0 265.120209 9237.0 266.125031 7372.0 266.153076 37783.0 268.134125 9382.0 268.168976 25535.0 270.150269 9980.0 270.183624 8693.0 272.164276 7306.0 274.123016 8753.0 274.158691 6827.0 276.137451 31826.0 276.174561 28802.0 278.154694 38525.0 279.136658 34398.0 280.136536 7137.0 280.168457 41903.0 281.150116 6328.0 282.148865 23716.0 282.184448 8768.0 290.15213 38166.0 291.16217 8398.0 292.168182 72143.0 294.149658 10899.0 294.185059 31988.0 296.164154 30432.0 298.179535 26226.0 304.168884 41531.0 306.148285 8552.0 306.185059 11571.0 308.1633 68995.0 308.20047 22620.0 310.180023 31555.0 312.157715 7641.0 312.19458 9188.0 313.105743 8966.0 322.180176 40367.0 324.15686 7335.0 324.194824 59554.0 326.172394 10872.0 326.212189 12356.0 330.205627 49707.0 336.195679 66577.0 338.211151 34316.0 340.187897 45675.0 340.230011 10128.0 342.204865 6737.0 354.204773 39529.0 356.149506 9025.0 358.198975 8917.0 368.22113 127282.0 369.228912 12504.0 370.238495 21609.0 372.215485 22864.0 374.193939 12812.0 386.228577 6863.0 400.246521 21974.0 418.202118 6418.0 430.200562 7254.0 434.195618 34673.0 442.202087 5552.0 444.216034 10782.0 450.227142 7159.0 456.212372 9516.0 459.401459 7308.0 460.210327 31091.0 462.225983 33512.0 464.199799 5482.0 474.219727 39021.0 476.241669 28676.0 478.224701 22199.0 480.237915 7524.0 488.241638 74965.0 489.656403 6760.0 492.237 92178.0 494.246826 10143.0 506.250397 41392.0 510.24472 8254.0 520.268127 452818.0 524.262695 330260.0 552.294678 532364.0 584.32019 1171529.0 612.316589 60552.0 640.115051 10473.0 644.341553 12171162.0 648.612976 8465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118110 PEPMASS=474.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[2-methoxy-5-(6-methoxy(1,2,3,4-tetrahydrobeta-carbolinyl))phenyl]methoxy}- 2-methyl-1-nitrobenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 INCHI=InChI=1S/C27H27N3O5/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3 INCHIAUX=VDINKGAMNBIDDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118110 SCANS=15676 65.038643 9072.0 66.046341 6279.0 69.922157 4110.0 78.04628 23225.0 78.398628 3681.0 79.053963 19236.0 80.062149 4601.0 85.702972 3477.0 89.038307 25409.0 91.054207 75388.0 92.062134 48876.0 92.356644 3993.0 93.033089 19180.0 93.069542 8808.0 95.048569 22680.0 104.061363 17200.0 104.292473 5252.0 105.069992 41806.0 106.077507 7663.0 108.056717 16958.0 115.053833 9408.0 116.049156 7283.0 117.0569 8164.0 117.069077 7589.0 119.048943 41832.0 120.056519 33850.0 121.064011 17821.0 129.068878 18646.0 130.064545 8033.0 130.074936 4237.0 131.072662 19815.0 132.043854 7023.0 133.051605 15283.0 133.063797 7742.0 134.072235 52116.0 135.079361 7574.0 136.074951 4937.0 137.059113 16921.0 138.067032 9868.0 143.072388 19873.0 144.08017 19938.0 145.051575 27181.0 145.064133 73689.0 146.059113 17582.0 147.067551 40591.0 148.062775 7440.0 148.075455 229674.0 151.026535 81791.0 158.060242 33602.0 159.067825 83236.0 160.075439 291770.0 161.082504 17901.0 162.090561 16889.0 164.04538 28279.0 166.049774 83680.0 172.075211 56093.0 173.082977 26593.0 174.09108 515048.0 182.059143 20636.0 184.074448 6630.0 185.082428 7358.0 188.09343 18312.0 193.087006 6604.0 197.083267 41233.0 201.100952 17718.0 204.080078 50619.0 205.087875 24581.0 206.095856 22447.0 207.103409 48185.0 210.090408 20679.0 217.087982 101504.0 218.095963 166762.0 219.067566 13005.0 219.103897 101593.0 220.074539 34173.0 220.111633 43848.0 221.081711 18298.0 221.119446 140086.0 222.126785 18487.0 229.087387 16598.0 230.0961 57343.0 231.103592 174969.0 232.074905 203540.0 232.111526 67428.0 233.082794 48503.0 233.119217 42469.0 234.090759 350432.0 235.071625 5245.0 235.098389 163277.0 236.106247 90525.0 243.102036 5901.0 244.110718 8880.0 245.082809 95731.0 245.115082 6685.0 246.090866 757662.0 247.098602 475826.0 248.075119 17762.0 248.106384 394577.0 249.080978 15577.0 249.114212 366119.0 250.122101 740902.0 258.090729 55929.0 259.098816 33856.0 260.106384 263011.0 261.114258 661319.0 262.085358 974214.0 262.121307 289141.0 263.09317 121797.0 263.12912 25043.0 264.101837 182058.0 264.13739 1530053.0 272.104706 6280.0 273.114777 48281.0 274.087921 10307.0 274.121643 49936.0 275.091583 30529.0 276.101074 124201.0 276.136627 44015.0 277.10907 913724.0 278.116882 1118339.0 279.124603 199400.0 280.135864 4381.0 281.104584 22087.0 286.106842 44931.0 289.108612 8982.0 290.116608 115442.0 291.124146 26664.0 292.132446 1934706.0 293.107391 20062.0 293.140167 452055.0 294.112701 7185.0 295.11969 84448.0 304.132599 144378.0 321.158691 141552.0 384.156586 5301.0 430.155334 5426.0 431.159088 866609.0 445.174866 3360894.0 457.101257 4860.0 457.174316 235973.0 474.201477 344059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118111 PEPMASS=496.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[2-methoxy-5-(6-methoxy(1,2,3,4-tetrahydrobeta-carbolinyl))phenyl]methoxy}- 2-methyl-1-nitrobenzene CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 INCHI=InChI=1S/C27H27N3O5/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3 INCHIAUX=VDINKGAMNBIDDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118111 SCANS=15677 60.54142 3387.0 60.851231 2575.0 86.476059 2875.0 118.661987 3598.0 133.875488 2819.0 237.448395 2582.0 450.189819 31262.0 496.18338 1338467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118112 PEPMASS=518.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[2-methoxy-5-(6-methoxy(1,2,3,4-tetrahydrobeta-carbolinyl))phenyl]methoxy}- 2-methyl-1-nitrobenzene CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 INCHI=InChI=1S/C27H27N3O5/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3 INCHIAUX=VDINKGAMNBIDDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118112 SCANS=15678 55.17189 2187.0 63.92424 2216.0 69.021271 2458.0 73.328918 2531.0 82.415413 2851.0 93.616692 2539.0 104.309563 3239.0 105.196022 2779.0 122.037003 11923.0 127.247253 2846.0 152.035233 142237.0 158.007004 3411.0 346.019836 2749.0 467.151794 3077.0 472.187469 47209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118113 PEPMASS=472.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[2-methoxy-5-(6-methoxy(1,2,3,4-tetrahydrobeta-carbolinyl))phenyl]methoxy}- 2-methyl-1-nitrobenzene CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1 INCHI=InChI=1S/C27H27N3O5/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3 INCHIAUX=VDINKGAMNBIDDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118113 SCANS=15679 50.093559 3264.0 51.04327 2815.0 51.2188 3159.0 78.034462 12794.0 99.873589 2670.0 104.302254 2745.0 106.029861 2836.0 107.037666 38554.0 108.118782 2648.0 116.774193 2923.0 122.026031 14785.0 122.037216 246174.0 152.035339 2599295.0 197.385239 3547.0 207.965439 17666.0 288.701202 2832.0 457.165955 13399.0 472.188812 504875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118114 PEPMASS=375.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyano-4,5-dimethyl(2-thienyl))-3-(3,4,5-trimethoxyphenyl)propanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2sc(C)c(C)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C19H22N2O4S/c1-11-12(2)26-19(14(11)10-20)21-17(22)7-6-13-8-15(23-3)18(25-5)16(9-13)24-4/h8-9H,6-7H2,1-5H3,(H,21,22) INCHIAUX=BZCQRRHZWHLCQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118114 SCANS=15680 67.054527 2966.0 67.8685 2773.0 68.120361 2601.0 76.176781 2507.0 76.427109 2618.0 78.046463 3741.0 79.054802 6057.0 89.038879 4051.0 90.046593 3306.0 91.054413 27763.0 95.049156 7034.0 104.286652 3361.0 105.070038 4196.0 106.041237 11586.0 107.049103 21860.0 107.961479 3180.0 108.056923 6467.0 109.064629 14221.0 119.060097 5034.0 120.057648 11552.0 120.068047 29446.0 121.064667 15082.0 123.043839 30422.0 126.036926 7058.0 130.041534 5290.0 130.052094 3531.0 133.064453 4816.0 135.043823 5219.0 136.05188 29880.0 137.059509 74990.0 138.023361 3485.0 138.067642 57659.0 139.045303 4507.0 139.075226 10961.0 148.051834 343063.0 149.059387 12875.0 151.039612 33576.0 152.040024 23845.0 153.047958 146798.0 161.059219 6682.0 162.067245 4830.0 163.032959 14742.0 165.054535 28563.0 165.090652 6999.0 166.032593 22978.0 166.062378 84975.0 167.069336 48157.0 175.038849 3480.0 177.054626 4120.0 179.070633 11065.0 180.078003 14071.0 181.085815 2312137.0 184.041977 5420.0 189.054993 20181.0 190.062332 45621.0 191.07019 3329.0 193.049286 23938.0 194.050339 3632.0 195.10257 22692.0 208.072037 19108.0 223.096268 450227.0 254.059189 2960.0 269.085419 4556.0 272.072845 5389.0 284.07486 5316.0 297.075989 4735.0 300.068787 6671.0 301.099335 31506.0 311.086395 3793.0 343.111572 21200.0 358.110443 147878.0 375.136841 163793.0 376.120575 100023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118115 PEPMASS=397.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyano-4,5-dimethyl(2-thienyl))-3-(3,4,5-trimethoxyphenyl)propanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2sc(C)c(C)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C19H22N2O4S/c1-11-12(2)26-19(14(11)10-20)21-17(22)7-6-13-8-15(23-3)18(25-5)16(9-13)24-4/h8-9H,6-7H2,1-5H3,(H,21,22) INCHIAUX=BZCQRRHZWHLCQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118115 SCANS=15681 55.921829 3011.0 62.08342 2709.0 73.307411 2710.0 91.075546 2594.0 103.235497 2570.0 108.048447 2638.0 305.71344 3313.0 382.09668 12521.0 395.083862 3065.0 397.118774 2574787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118117 PEPMASS=373.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-cyano-4,5-dimethyl(2-thienyl))-3-(3,4,5-trimethoxyphenyl)propanamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2sc(C)c(C)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C19H22N2O4S/c1-11-12(2)26-19(14(11)10-20)21-17(22)7-6-13-8-15(23-3)18(25-5)16(9-13)24-4/h8-9H,6-7H2,1-5H3,(H,21,22) INCHIAUX=BZCQRRHZWHLCQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118117 SCANS=15682 53.186821 2600.0 57.975231 4132.0 63.357609 2528.0 65.01049 4007.0 65.014191 68991.0 71.633034 2663.0 73.960381 3362.0 79.674606 2233.0 91.029999 5169.0 92.995758 4618.0 102.755417 2404.0 104.296951 3730.0 105.034187 3017.0 106.042183 11614.0 117.045357 5364.0 123.015007 2968.0 124.022636 35612.0 133.029388 47544.0 134.037186 6145.0 135.045105 134232.0 135.44783 2651.0 136.021744 2836.0 136.224716 3008.0 146.961151 29120.0 147.044907 11942.0 149.016953 20190.0 150.031799 365483.0 151.033661 15273.0 154.992599 3487.0 163.039551 11459.0 164.047501 31314.0 165.055557 212999.0 174.955994 17829.0 177.055145 6121.0 179.071686 16486.0 192.988815 2781.0 213.572769 3266.0 216.989578 6238.0 218.045441 2928.0 224.026291 6094.0 242.986053 5674.0 264.031769 4492.0 266.986084 14584.0 270.058838 6158.0 283.834167 2853.0 284.038818 35004.0 285.045746 42671.0 294.06543 12647.0 295.071045 9887.0 298.056274 3501.0 299.062408 28232.0 300.069794 14349.0 304.914001 20531.0 304.984009 5065.0 309.088226 6574.0 314.0849 17603.0 324.110474 4384.0 325.119446 5909.0 332.978821 17213.0 343.077911 6555.0 352.983612 4241.0 357.093933 3123.0 357.448395 2924.0 358.098755 79141.0 373.122589 1720534.0 390.088593 5940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118118 PEPMASS=501.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{5-[(4,5-diphenylimidazol-2-ylthio)methyl](1,3,4-oxadiazol-2-yl)}-1,2,3-trim ethoxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O4S/c1-32-20-14-19(15-21(33-2)25(20)34-3)26-31-30-22(35-26)16-36-27-28-23(17-10-6-4-7-11-17)24(29-27)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3,(H,28,29) INCHIAUX=CULOSTKKOWNTPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118118 SCANS=15683 51.422852 2656.0 53.03904 18666.0 60.5396 2890.0 65.038857 4344.0 66.742111 3352.0 78.046562 3904.0 79.054489 66994.0 81.033752 24664.0 81.070107 30063.0 91.054314 12598.0 95.049026 4989.0 96.056824 19618.0 98.036568 3408.0 103.053802 4399.0 104.049492 25357.0 105.069656 4204.0 107.048721 13381.0 108.057243 5213.0 109.028259 5818.0 109.06469 44944.0 111.080231 13346.0 113.02301 17060.0 113.05954 5084.0 118.04113 4262.0 121.028069 4792.0 121.064293 4595.0 122.03624 27361.0 123.495972 3144.0 124.051903 60627.0 128.047073 34161.0 133.029114 4194.0 133.065125 4162.0 135.043915 12990.0 137.023132 5668.0 139.075272 147065.0 141.01825 30218.0 143.070068 4466.0 147.044067 15798.0 149.02951 23226.0 149.05954 7274.0 150.067505 4145.0 151.039062 7230.0 152.046677 159418.0 152.060776 5411.0 156.041519 51265.0 157.966461 3425.0 162.067307 20500.0 163.038544 40766.0 165.069595 5795.0 165.102554 3255.0 178.061874 13614.0 178.381104 3289.0 184.036514 7578.0 185.080551 13797.0 192.078888 3783.0 193.087662 103172.0 194.096863 18107.0 195.065048 2555986.0 206.096542 3779.0 218.083984 38262.0 219.09166 22809.0 221.106934 18045.0 225.060394 21160.0 226.277878 3346.0 235.046036 5103.0 236.052963 19092.0 237.047104 17077.0 249.086609 307054.0 251.063354 228627.0 251.09996 5745.0 251.10495 6149.0 252.071182 690426.0 253.08017 3728.0 263.061859 5778.0 265.075073 3746.0 461.477417 3818.0 501.158356 1405982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118119 PEPMASS=499.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{5-[(4,5-diphenylimidazol-2-ylthio)methyl](1,3,4-oxadiazol-2-yl)}-1,2,3-trim ethoxybenzene CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O4S/c1-32-20-14-19(15-21(33-2)25(20)34-3)26-31-30-22(35-26)16-36-27-28-23(17-10-6-4-7-11-17)24(29-27)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3,(H,28,29) INCHIAUX=CULOSTKKOWNTPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118119 SCANS=15684 57.975281 31189.0 61.25795 2461.0 68.66349 2564.0 81.975258 6665.0 92.369003 4708.0 98.912537 2929.0 110.405373 3544.0 118.64608 3060.0 147.014618 14583.0 148.02243 18380.0 217.076828 103707.0 219.092712 6005.0 234.07901 6632.0 249.049103 921091.0 250.056854 607525.0 251.064728 74146.0 268.131287 3413.0 288.059753 39513.0 289.068359 26432.0 291.632294 2969.0 499.14502 246011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118120 PEPMASS=523.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{5-[(4,5-diphenylimidazol-2-ylthio)methyl](1,3,4-oxadiazol-2-yl)}-1,2,3-trim ethoxybenzene CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O4S/c1-32-20-14-19(15-21(33-2)25(20)34-3)26-31-30-22(35-26)16-36-27-28-23(17-10-6-4-7-11-17)24(29-27)18-12-8-5-9-13-18/h4-15H,16H2,1-3H3,(H,28,29) INCHIAUX=CULOSTKKOWNTPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118120 SCANS=15685 73.94471 3238.0 76.457527 2712.0 82.10302 2671.0 83.936943 2760.0 129.831985 2771.0 175.317291 3081.0 185.382233 3685.0 243.088226 9983.0 272.077179 5043.0 274.053131 288586.0 315.078857 3780.0 430.338867 3334.0 523.140625 1435259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118121 PEPMASS=356.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-2-24-15-10-6-5-9-14(15)19-16(22)11-25-18-20-13-8-4-3-7-12(13)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=PZGLPZBXBKWMMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118121 SCANS=15686 50.555561 2830.0 52.610229 2427.0 53.03907 5944.0 65.038857 5238.0 77.038818 3636.0 92.049393 11783.0 94.065277 23933.0 95.049271 12618.0 99.341789 3256.0 104.049507 21031.0 105.033417 19934.0 108.04422 3023.0 109.052147 69890.0 110.06002 111938.0 111.043694 4203.0 120.044098 12593.0 121.064743 5837.0 122.060127 58230.0 132.044434 1930934.0 135.067581 4687.0 137.08316 11408.0 138.091354 338190.0 147.055115 4100.0 150.054916 460209.0 150.091049 14127.0 162.001175 20219.0 191.027206 349612.0 219.022186 1332405.0 236.980957 3031.0 356.105164 11390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118122 PEPMASS=354.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-2-24-15-10-6-5-9-14(15)19-16(22)11-25-18-20-13-8-4-3-7-12(13)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=PZGLPZBXBKWMMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118122 SCANS=15687 57.97517 101543.0 60.135281 2300.0 83.571503 2580.0 87.172897 2526.0 95.359398 2346.0 104.286438 2621.0 107.037102 2513.0 108.045036 4441.0 132.032715 2604.0 133.040237 4997.0 145.040375 97833.0 149.957901 2540.0 152.184158 2502.0 161.035156 22894.0 176.005157 19618.0 177.012451 177588.0 189.012802 54293.0 190.020996 3904.0 190.03772 18527.0 191.028229 125422.0 212.990524 4609.0 217.007736 55457.0 234.067062 189161.0 250.061981 225359.0 251.069763 204243.0 252.077454 41310.0 280.108917 589894.0 354.091492 105351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118123 PEPMASS=378.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-2-24-15-10-6-5-9-14(15)19-16(22)11-25-18-20-13-8-4-3-7-12(13)17(23)21-18/h3-10H,2,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=PZGLPZBXBKWMMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118123 SCANS=15688 71.672318 2527.0 82.393463 2733.0 168.896103 2989.0 181.018585 5048.0 209.049362 4161.0 213.009521 3041.0 215.024445 36000.0 232.038773 2947.0 237.043716 14209.0 241.003738 137111.0 268.779053 2537.0 304.10321 9582.0 378.087646 1491451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118124 PEPMASS=372.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(benzo[c]1,2,5-thiadiazol-5-ylmethoxy)-3-methoxyphenyl]-N,N-diethylcarboxam ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCc2ccc3nsnc3c2)c(OC)c1 INCHI=InChI=1S/C19H21N3O3S/c1-4-22(5-2)19(23)14-7-9-17(18(11-14)24-3)25-12-13-6-8-15-16(10-13)21-26-20-15/h6-11H,4-5,12H2,1-3H3 INCHIAUX=ZJHLZLOYJSCIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118124 SCANS=15689 55.017601 14044.0 55.02039 3421.0 55.46619 3115.0 58.065128 11477.0 60.506939 2833.0 60.651779 2871.0 63.784401 3192.0 65.038361 5806.0 66.046043 4482.0 69.03318 3825.0 71.012489 4743.0 72.043953 524773.0 72.050987 14056.0 72.080276 36398.0 74.095917 402843.0 74.101097 32424.0 75.46891 3018.0 85.68956 3192.0 92.381599 5495.0 94.040863 5121.0 95.049156 45820.0 97.028633 24537.0 98.035667 6918.0 99.007843 46265.0 100.075706 485585.0 102.616737 2993.0 104.288727 3299.0 105.032471 17226.0 105.044991 36465.0 106.040749 5646.0 107.012749 31112.0 108.019417 12500.0 121.028412 125304.0 122.005791 67659.0 122.036003 3226.0 122.05954 3560.0 123.043999 112470.0 125.023232 35709.0 133.02739 15383.0 135.006775 5925.0 135.042633 2975.0 136.015274 32126.0 137.0233 103397.0 138.029404 5219.0 138.090256 14149.0 149.015305 2013090.0 150.022461 47598.0 151.039078 52693.0 151.073914 3945.0 154.02597 716913.0 157.135803 3480.0 163.038177 7208.0 167.026657 5788.0 178.052536 3398.0 190.042404 12276.0 194.080368 5865.0 194.116882 20778.0 200.353516 2989.0 204.101852 11642.0 206.114029 3411.0 208.096863 49167.0 209.104355 34846.0 211.031555 38708.0 213.011887 3226.0 222.11235 965501.0 223.120026 107696.0 228.032822 3635.0 239.027176 12618.0 267.021912 4294.0 271.052246 5249.0 299.048096 791754.0 372.137146 2047125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118125 PEPMASS=394.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(benzo[c]1,2,5-thiadiazol-5-ylmethoxy)-3-methoxyphenyl]-N,N-diethylcarboxam ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCc2ccc3nsnc3c2)c(OC)c1 INCHI=InChI=1S/C19H21N3O3S/c1-4-22(5-2)19(23)14-7-9-17(18(11-14)24-3)25-12-13-6-8-15-16(10-13)21-26-20-15/h6-11H,4-5,12H2,1-3H3 INCHIAUX=ZJHLZLOYJSCIGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118125 SCANS=15690 57.114891 2321.0 61.130409 2845.0 68.085793 2798.0 73.361107 2923.0 118.718323 2362.0 130.081573 3010.0 173.020859 84738.0 210.373672 2573.0 233.853897 3035.0 239.740631 2538.0 244.093857 36112.0 245.102081 339400.0 248.590393 2320.0 263.114227 4854.0 283.892761 3096.0 286.12796 17258.0 321.028687 33596.0 394.119324 1418660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118126 PEPMASS=360.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-iminochromen-3-yl)-N-(4-fluorophenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccc(Br)cc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H10BrFN2O2/c17-10-1-6-14-9(7-10)8-13(15(19)22-14)16(21)20-12-4-2-11(18)3-5-12/h1-8,19H,(H,20,21) INCHIAUX=LSRLKXQJZJBMEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118126 SCANS=15691 57.238892 3829.0 58.268501 3626.0 71.029213 7638.0 75.023262 21897.0 76.031113 7218.0 79.018127 5223.0 83.013 9792.0 88.587784 4060.0 90.346001 3709.0 91.041924 16773.0 92.391937 5462.0 100.030769 9718.0 102.034012 9151.0 102.046577 16234.0 112.055321 8841.0 113.039673 7004.0 114.033386 34168.0 115.041542 59666.0 118.041153 86580.0 120.020348 4983.0 122.040176 22345.0 125.951157 4389.0 126.033699 6322.0 127.041512 3199521.0 130.027145 3765.0 142.028259 6899.0 143.036469 2462307.0 144.043839 8250.0 145.027954 53889.0 145.051651 43373.0 154.040009 28843.0 158.023544 221660.0 159.84935 5370.0 166.948334 38819.0 170.023422 73842.0 171.031281 2259531.0 193.95874 30839.0 203.021072 33254.0 205.959763 1825429.0 206.955399 28106.0 209.06279 6489.0 221.9543 66288.0 222.937988 17084.0 222.962524 6878.0 223.970169 518128.0 235.065887 29058.0 236.074066 218515.0 237.058548 26197.0 238.065674 51813.0 246.98671 51245.0 247.067062 28807.0 248.96582 6123.0 249.949387 8650727.0 263.060547 140547.0 264.068634 208190.0 267.057648 7440.0 267.959839 2953480.0 268.06311 72108.0 269.965607 5021.0 280.062347 6214.0 290.975769 161807.0 296.058533 796443.0 298.060089 6608.0 315.978882 6463.0 322.979828 8659.0 335.369385 5620.0 341.978821 18106.0 342.986969 3487501.0 343.971497 19030.0 360.997437 7741661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118127 PEPMASS=358.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-iminochromen-3-yl)-N-(4-fluorophenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccc(Br)cc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H10BrFN2O2/c17-10-1-6-14-9(7-10)8-13(15(19)22-14)16(21)20-12-4-2-11(18)3-5-12/h1-8,19H,(H,20,21) INCHIAUX=LSRLKXQJZJBMEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118127 SCANS=15692 62.213421 2255.0 64.837448 2562.0 65.998108 22660.0 68.995338 5952.0 78.918617 291181.0 92.99543 18436.0 110.041054 21607.0 113.688553 2592.0 124.695442 2151.0 130.992966 3248.0 141.009201 2467.0 182.109375 2728.0 192.989624 4490.0 194.945145 10015.0 204.989746 2448.0 219.940094 91839.0 221.955719 425686.0 242.985474 18506.0 247.906067 5576.0 247.934906 152085.0 248.943069 13432.0 254.985855 16822.0 291.924316 10194.0 292.982483 21424.0 305.060944 2552.0 314.99411 4081.0 331.968384 3097.0 339.965729 3680.0 358.982422 148472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118128 PEPMASS=394.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-iminochromen-3-yl)-N-(4-fluorophenyl)carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1oc2ccc(Br)cc2cc1C(=O)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H10BrFN2O2/c17-10-1-6-14-9(7-10)8-13(15(19)22-14)16(21)20-12-4-2-11(18)3-5-12/h1-8,19H,(H,20,21) INCHIAUX=LSRLKXQJZJBMEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118128 SCANS=15693 58.62307 2560.0 66.85762 2256.0 68.93705 2475.0 68.995422 13008.0 73.970703 2429.0 78.918442 24025.0 81.106628 2383.0 102.948868 3022.0 104.315277 2586.0 107.388313 2670.0 118.992851 4114.0 130.992508 20689.0 133.540451 2237.0 146.93808 4053.0 150.14238 2332.0 180.989594 21183.0 185.442291 2749.0 190.928223 10686.0 192.988022 2871.0 219.940353 11229.0 221.955826 46271.0 242.984879 3203.0 247.935593 12722.0 304.982483 3755.0 330.980103 55148.0 340.198944 2412.0 354.978821 21898.0 358.93576 3833.0 358.983276 67977.0 374.983612 20434.0 394.977692 20120.0 395.241547 3211.0 777.274292 2672.0 800.987122 2662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118129 PEPMASS=384.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prazosin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=N)c2cc1OC INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118129 SCANS=15694 50.090309 4337.0 52.723789 4490.0 60.474121 4059.0 68.049767 17872.0 70.065483 158231.0 74.350189 4433.0 83.013 36739.0 85.076111 5835.0 93.033607 26754.0 94.028847 95420.0 95.012817 7502357.0 104.014229 4984.0 108.080711 7854.0 112.087181 4648.0 113.023117 10978.0 118.064903 5976.0 120.044273 358281.0 136.0392 5929.0 136.074783 6614.0 138.054886 2842560.0 145.075287 5584.0 146.059708 10816.0 161.070282 17004.0 163.086243 23315.0 164.070404 1258600.0 173.081161 6143.0 174.089905 50743.0 177.062881 50293.0 177.080093 12234.0 179.081528 10693.0 181.097092 25756.0 185.08136 5421.0 186.066269 17937.0 187.097122 4980.0 189.06517 23218.0 189.080399 7294.0 190.060165 20260.0 191.082031 36802.0 201.076996 20665.0 202.084351 7785.0 203.092636 625183.0 204.077087 267341.0 205.071671 238247.0 205.096542 65938.0 206.056931 13525.0 206.079514 43359.0 207.063812 7552.0 214.059326 19889.0 214.083099 7573.0 215.092789 29389.0 217.071335 204731.0 218.079025 90154.0 219.086472 47747.0 220.071259 9356.0 220.093842 94320.0 221.103012 352910.0 222.08699 167707.0 227.093246 5724.0 227.145447 4499.0 229.071472 92949.0 229.108154 39680.0 230.075104 11805.0 230.091629 7700.0 231.087326 2899853.0 232.095062 849775.0 233.102676 347999.0 234.110672 18381.0 237.072113 4666.0 239.092545 6078.0 243.086487 35613.0 244.081787 8368.0 244.119003 10990.0 245.102936 281168.0 246.1091 5802.0 247.118515 3648892.0 248.10173 36048.0 255.084106 21044.0 257.102661 182291.0 258.106567 28528.0 259.118591 62536.0 260.113647 25596.0 271.082581 5854.0 271.118774 27978.0 272.112854 98245.0 272.144104 5719.0 273.095612 16021.0 273.132904 74587.0 274.094574 15556.0 274.128754 91621.0 286.126465 4725.0 287.136688 28700.0 288.14505 126679.0 293.128021 20348.0 294.131775 7987.0 297.098053 34261.0 299.07663 27320.0 300.108948 83179.0 311.073456 5875.0 314.122101 6410.0 315.107635 54914.0 316.139313 85364.0 321.121887 5026.0 322.128937 141350.0 325.092468 170838.0 326.09903 23041.0 336.108551 28471.0 338.161346 35256.0 340.140076 125972.0 341.077057 5357.0 341.123535 156499.0 350.123932 651363.0 351.132629 8103.0 354.121674 32824.0 355.126404 7594.0 366.155487 445008.0 368.134552 901902.0 369.141785 76477.0 382.148407 17076.0 384.165833 11148945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118130 PEPMASS=406.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prazosin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=N)c2cc1OC INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118130 SCANS=15695 68.081032 2314.0 85.670769 2550.0 104.433792 2325.0 245.658142 2687.0 310.699585 2466.0 406.147827 671223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118131 PEPMASS=418.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prazosin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=N)c2cc1OC INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118131 SCANS=15696 74.777069 2759.0 82.415787 2690.0 108.022797 3167.0 159.032486 2154.0 279.834839 2454.0 382.541168 2289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118132 PEPMASS=428.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prazosin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)[nH]c(=N)c2cc1OC INCHI=InChI=1S/C19H21N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h3-4,9-11H,5-8H2,1-2H3,(H2,20,21,22) INCHIAUX=IENZQIKPVFGBNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118132 SCANS=15697 65.540359 2148.0 73.962624 2333.0 82.407677 2992.0 103.920326 5513.0 118.667648 3088.0 122.705391 3009.0 168.938675 2304.0 169.707001 2438.0 229.074631 3007.0 291.883606 14999.0 352.105316 2790.0 359.872955 3322.0 382.152374 15215.0 722.601074 2993.0 795.193237 2675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118133 PEPMASS=326.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc(C(C)=O)c2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+ INCHIAUX=GCBFLLRSFHXBHN-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118133 SCANS=15698 53.039028 3174.0 56.47897 2751.0 60.966282 3192.0 63.837669 2630.0 79.054558 60065.0 91.054298 63769.0 92.061913 14532.0 94.065247 31499.0 102.046303 7575.0 103.054199 113805.0 105.033302 32404.0 105.069878 129986.0 107.049522 7463.0 115.054283 5430.0 117.033501 4468.0 118.041039 31499.0 119.049156 92221.0 120.057129 71589.0 128.498657 3114.0 130.041458 5793.0 131.049316 22126.0 132.05687 179134.0 133.028244 70580.0 133.064774 109733.0 135.043671 3762.0 135.080078 31150.0 136.075684 6029.0 137.059982 4101.0 146.036636 39542.0 147.04393 54516.0 148.051788 549078.0 150.067673 30677.0 151.038788 3322.0 152.046722 3560.0 159.044037 6510.0 160.051727 210298.0 161.05986 38411.0 162.054657 3888.0 163.075302 1653948.0 165.09079 16148.0 175.965393 3546.0 176.046722 205677.0 191.070145 4051780.0 200.28569 3272.0 282.078583 15327.0 284.126801 7101.0 293.025024 3204.0 308.12738 3797.0 326.138245 1148336.0 328.544617 3296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118134 PEPMASS=348.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc(C(C)=O)c2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+ INCHIAUX=GCBFLLRSFHXBHN-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118134 SCANS=15699 67.847656 2175.0 92.375671 3198.0 111.897209 2610.0 139.850967 2717.0 179.300247 2625.0 201.309814 2366.0 298.216644 2544.0 333.097412 3484.0 348.120087 2069880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118135 PEPMASS=324.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc(C(C)=O)c2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+ INCHIAUX=GCBFLLRSFHXBHN-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118135 SCANS=15700 51.518742 2357.0 52.35397 3104.0 61.987942 4015.0 84.95401 3329.0 89.03965 24867.0 92.050346 12890.0 92.388817 3092.0 95.050247 4571.0 104.300056 2729.0 105.034531 172640.0 105.042519 6696.0 115.900009 2505.0 117.034271 3081.0 118.029701 2997.0 119.050308 38168.0 119.947159 4009.0 121.029228 4187.0 123.044907 20192.0 132.021591 13515.0 133.029495 417611.0 134.061096 107037.0 135.045242 11135.0 144.045746 4943.0 145.029785 16653.0 147.045135 47508.0 148.040741 10729.0 158.061295 4945.0 159.033615 3806.0 160.016525 13363.0 160.040665 25485.0 173.023956 3266.0 173.048233 28329.0 174.055161 3043.0 175.040817 4839.0 184.040344 3367.0 184.763977 2803.0 186.056244 31693.0 207.081421 6329.0 209.213303 13143.0 210.092606 11727.0 222.092224 3807.0 223.07634 13829.0 224.07132 4003.0 236.07164 3950.0 237.092117 6565.0 238.087143 45681.0 250.062393 17149.0 250.087875 53123.0 251.073563 38302.0 262.089691 4640.0 264.067535 3430.0 265.073975 106553.0 266.082397 93368.0 276.068542 5069.0 278.0513 3922.0 278.082947 68485.0 280.097687 43758.0 290.082306 15680.0 292.06308 13238.0 293.069641 847989.0 294.077148 113729.0 294.11441 3070.0 306.077667 53757.0 308.093048 376566.0 309.100189 44867.0 324.124268 1679709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118136 PEPMASS=370.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(3-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(O)=Nc2cccc(C(C)=O)c2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-5-4-6-16(12-15)20-19(22)10-8-14-7-9-17(23-2)18(11-14)24-3/h4-12H,1-3H3,(H,20,22)/b10-8+ INCHIAUX=GCBFLLRSFHXBHN-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118136 SCANS=15701 60.43478 2112.0 64.166451 2416.0 79.096313 2328.0 92.398453 2944.0 105.034447 17808.0 116.928612 14228.0 118.050926 2813.0 118.675262 3042.0 133.02951 87047.0 134.061127 21630.0 147.044327 3328.0 157.993866 3216.0 160.040924 3931.0 173.048401 12606.0 175.040924 2870.0 186.05632 4916.0 215.545868 2479.0 234.877243 2511.0 238.087936 4218.0 250.061844 3648.0 250.087708 14759.0 251.071152 10829.0 265.075897 14357.0 266.081848 23049.0 274.630737 2600.0 278.083313 4784.0 280.098297 12071.0 293.069336 188208.0 294.077148 47980.0 306.076447 13545.0 308.092957 189564.0 309.101624 3847.0 324.124084 466274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118137 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=medroxyprogesterone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 INCHIAUX=FRQMUZJSZHZSGN-HBNHAYAOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118137 SCANS=15702 55.018291 230343.0 55.054691 235788.0 57.03392 52151.0 57.070549 37622.0 57.935322 18322.0 59.049541 122869.0 61.028629 51018.0 65.038948 78590.0 66.205521 22648.0 67.054581 1900003.0 67.702553 19943.0 69.03373 145677.0 69.070213 567368.0 71.049339 41112.0 77.038887 32392.0 79.054443 1327223.0 81.033752 147378.0 81.070137 921957.0 83.049301 1736143.0 83.085861 86730.0 85.064873 166543.0 87.044128 136622.0 91.054283 783476.0 93.069946 1938702.0 95.049202 664183.0 95.085564 2647354.0 97.064796 20753166.0 99.04409 22922.0 99.080307 121907.0 103.054451 36958.0 104.273117 27601.0 105.069809 1678047.0 107.049004 129537.0 107.085426 1204414.0 108.056717 270173.0 109.064667 769114.0 109.101227 585123.0 111.080482 374431.0 117.069489 267620.0 119.085449 1496032.0 119.095322 40808.0 121.064713 277748.0 121.101067 746447.0 123.08033 41569552.0 125.095543 25863.0 127.074966 35502.0 128.061539 39036.0 129.06958 171517.0 130.077148 32521.0 131.085342 806049.0 133.064621 50914.0 133.089752 44808.0 133.101028 1194011.0 134.109161 23469.0 135.080231 535866.0 135.116684 393294.0 137.096069 2487116.0 140.634659 25124.0 141.069946 106403.0 142.077621 129853.0 143.085556 620139.0 144.093277 88324.0 145.101074 1575384.0 147.080917 190483.0 147.116653 1092337.0 149.095947 293605.0 149.132446 159977.0 151.111588 142574.0 155.085403 254073.0 156.093491 216071.0 157.100952 825717.0 158.108856 36176.0 159.080566 103454.0 159.116638 947214.0 160.125458 27816.0 161.096237 360095.0 161.132416 738158.0 163.11171 463437.0 163.147659 111398.0 167.085449 29179.0 169.100784 435866.0 170.108231 78519.0 171.116776 859869.0 173.096329 117860.0 173.132324 1036486.0 175.111572 303474.0 175.147964 613977.0 175.563568 22422.0 177.12735 452319.0 180.093414 28613.0 181.100571 117675.0 182.109192 95009.0 183.116974 451426.0 184.12352 48194.0 185.095749 29492.0 185.132278 567889.0 187.112167 197690.0 187.147781 430396.0 189.127411 419102.0 189.163681 103351.0 191.142944 350694.0 193.102005 26576.0 195.065277 100914.0 195.115906 214579.0 196.124649 94582.0 197.132248 556966.0 198.14151 35801.0 199.111954 84131.0 199.147766 519833.0 201.107773 22465.0 201.127457 121006.0 201.163376 161549.0 203.143173 191934.0 205.158051 297126.0 206.107178 30088.0 208.124329 21331.0 209.132065 197990.0 210.31575 39257.0 211.113098 24011.0 211.147675 364499.0 213.127182 135768.0 213.163284 289679.0 214.13533 549009.0 215.142685 560041.0 217.158844 208033.0 221.132629 54166.0 223.147675 145475.0 223.169037 24971.0 224.156097 33682.0 225.163467 275095.0 226.170517 42058.0 227.141449 50378.0 227.178894 336080.0 229.158463 131078.0 231.173141 101762.0 235.146896 49162.0 237.164215 95209.0 239.143021 184870.0 239.178162 137316.0 239.203506 22047.0 241.158539 49133.0 241.194351 39772.0 243.173309 100225.0 245.156738 22179.0 245.189423 134511.0 249.162476 44532.0 251.178635 277997.0 253.159103 29683.0 253.193665 31190.0 255.174423 99315.0 257.153656 493314.0 257.184601 45665.0 259.205322 47172.0 265.195404 108591.0 266.202728 136186.0 267.17627 45652.0 267.210052 700012.0 269.190033 291859.0 273.184753 27905.0 275.163269 440172.0 281.22644 24079.0 283.206635 120643.0 284.212341 115724.0 285.185608 32074.0 285.220947 766588.0 291.210449 127744.0 299.235413 49568.0 303.230621 39780.0 309.220642 833769.0 327.231018 2012061.0 345.241791 29914566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118138 PEPMASS=405.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(piperidylcarbonyl)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(C(=O)N2CCCCC2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H24N2O4/c27-21(20-16-18-6-2-3-7-22(18)30-24(20)29)12-13-25-19-10-8-17(9-11-19)23(28)26-14-4-1-5-15-26/h2-3,6-11,16,25H,1,4-5,12-15H2 INCHIAUX=DBIBYDRSXVJOEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118138 SCANS=15703 53.039162 3785.0 65.038948 2693.0 66.528954 2749.0 66.751503 3957.0 67.054611 2863.0 69.070282 162077.0 70.065521 3889.0 73.900421 2985.0 75.472153 3102.0 79.054688 4041.0 84.080887 49383.0 91.05407 3830.0 92.049606 3884.0 96.044243 16074.0 99.65654 3296.0 100.044052 2651.0 104.049591 27347.0 104.302544 2765.0 105.058167 3543.0 106.065086 92080.0 112.075684 84622.0 117.069679 4483.0 120.044319 123586.0 129.070007 4315.0 131.04921 3175.0 132.044342 706752.0 133.052292 5759.0 134.059906 13579.0 137.047073 36368.0 145.064636 5704.0 149.071152 10385.0 157.065674 2816.0 160.111801 13424.0 171.043884 33296.0 173.023392 4800.0 173.060059 28552.0 183.044144 3882.0 188.106812 16984.0 189.054306 43843.0 191.013489 4970.0 191.033691 240350.0 201.054428 283082.0 215.117737 3315.0 217.133377 3187349.0 258.161957 4049.0 274.085388 5379.0 302.080536 49783.0 320.091064 152562.0 320.133453 6527.0 378.490692 3118.0 387.114349 6428.0 387.169586 143209.0 405.179688 247927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118139 PEPMASS=427.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(piperidylcarbonyl)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(C(=O)N2CCCCC2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H24N2O4/c27-21(20-16-18-6-2-3-7-22(18)30-24(20)29)12-13-25-19-10-8-17(9-11-19)23(28)26-14-4-1-5-15-26/h2-3,6-11,16,25H,1,4-5,12-15H2 INCHIAUX=DBIBYDRSXVJOEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118139 SCANS=15704 82.406509 3462.0 91.054207 6801.0 116.048286 3438.0 133.882935 3715.0 157.990692 3495.0 200.991058 3223.0 208.710953 6395.0 208.732498 7173.0 211.036591 57400.0 217.133606 21272.0 223.036819 26326.0 227.116821 5147.0 239.115479 144050.0 252.684677 3515.0 253.130219 60518.0 280.139832 5417.0 303.18985 4222.0 410.63208 3703.0 424.87616 3991.0 427.162354 9205819.0 429.462341 5838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118140 PEPMASS=403.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(piperidylcarbonyl)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(C(=O)N2CCCCC2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H24N2O4/c27-21(20-16-18-6-2-3-7-22(18)30-24(20)29)12-13-25-19-10-8-17(9-11-19)23(28)26-14-4-1-5-15-26/h2-3,6-11,16,25H,1,4-5,12-15H2 INCHIAUX=DBIBYDRSXVJOEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118140 SCANS=15705 66.713654 2382.0 73.968643 2437.0 76.15255 2673.0 81.3377 2258.0 92.050438 54046.0 92.699898 2340.0 100.080856 2371.0 117.034447 151810.0 118.029587 2649.0 118.683273 2553.0 119.050056 208282.0 143.050095 6212.0 145.017761 4491.0 145.029327 69219.0 145.065338 6169.0 161.024338 3771.0 173.060745 10632.0 187.039917 214146.0 189.67868 2370.0 203.118866 783292.0 204.989304 2740.0 209.145996 6883.0 257.129242 12697.0 266.985565 4189.0 352.358398 2926.0 395.52301 2504.0 403.1651 10512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118141 PEPMASS=280.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-ethylphenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 INCHI=InChI=1S/C18H17NO2/c1-2-13-7-9-16(10-8-13)19-18(20)15-11-14-5-3-4-6-17(14)21-12-15/h3-11H,2,12H2,1H3,(H,19,20) INCHIAUX=FYJJDACCKKEDKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118141 SCANS=15706 55.01828 29907.0 65.038948 41399.0 65.323502 19309.0 73.960258 18845.0 77.038902 32327.0 79.054489 651599.0 82.402092 32692.0 89.038803 100796.0 90.957626 21775.0 91.054283 231129.0 92.383102 23747.0 93.057541 53358.0 93.069946 523427.0 94.065247 470365.0 95.048958 33670.0 102.046494 34673.0 103.054131 2554472.0 104.294449 26378.0 105.033653 25199.0 105.069817 1211570.0 106.058762 34842.0 106.065033 1831263.0 107.049019 2156804.0 115.054161 13876766.0 117.057251 44959.0 117.069939 46317.0 118.064941 100600.0 119.073036 131307.0 120.080658 2575999.0 121.02813 53378.0 121.06517 23352.0 121.088463 1077670.0 122.096283 437902.0 123.079918 39262.0 128.062744 29000.0 130.064957 621109.0 131.049088 9431115.0 132.044388 33289.0 132.080704 333631.0 133.053223 43617.0 133.064697 1227981.0 134.096283 2063618.0 136.21521 26987.0 141.070023 35907.0 142.064987 87808.0 143.072815 496130.0 144.080643 86293.0 146.060043 89972.0 146.096115 89132.0 147.043671 82697.0 148.07547 940946.0 156.080536 550657.0 157.052063 82448.0 158.060013 795586.0 158.074036 31904.0 158.096298 2379847.0 159.043915 28206188.0 160.075333 986155.0 168.079987 37023.0 171.067657 187375.0 172.075867 106143.0 174.091156 4734097.0 177.05455 582467.0 178.076553 20765.0 179.085175 27350.0 186.09111 9981911.0 187.099182 88871.0 200.07048 101746.0 204.080872 147226.0 205.088348 194339.0 206.095291 160990.0 207.115005 21876.0 208.112183 44349.0 209.09816 416168.0 210.090927 86083.0 211.099823 80553.0 218.095749 41675.0 219.103989 246990.0 222.090881 326880.0 223.098404 364338.0 224.107224 123884.0 226.122253 2362676.0 227.117416 135899.0 229.088608 91504.0 232.07489 136974.0 233.082947 567238.0 234.090881 614293.0 234.127487 370108.0 236.07106 30745.0 236.107513 21798.0 237.114014 163353.0 238.122299 36997.0 244.111816 32837.0 246.090546 163549.0 247.098724 2359356.0 248.106674 31583.0 250.085007 96774.0 252.10466 79195.0 252.137405 768339.0 260.108337 30684.0 261.115051 198390.0 262.122101 2194714.0 265.109467 212938.0 280.13269 22467074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118142 PEPMASS=278.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-ethylphenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 INCHI=InChI=1S/C18H17NO2/c1-2-13-7-9-16(10-8-13)19-18(20)15-11-14-5-3-4-6-17(14)21-12-15/h3-11H,2,12H2,1H3,(H,19,20) INCHIAUX=FYJJDACCKKEDKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118142 SCANS=15707 51.048271 2130.0 58.180271 2422.0 82.42675 3614.0 98.862556 2636.0 103.055603 3758.0 104.319054 2745.0 110.147598 2608.0 115.645882 2385.0 117.034554 24508.0 119.05014 3932.0 120.081703 26189.0 126.930443 2357.0 130.042542 48487.0 131.050278 1391871.0 145.006042 2432.0 145.029602 3963.0 147.045212 9828.0 162.603333 2227.0 172.077362 10611.0 199.259369 2533.0 278.118591 486790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118143 PEPMASS=314.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-ethylphenyl)carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 INCHI=InChI=1S/C18H17NO2/c1-2-13-7-9-16(10-8-13)19-18(20)15-11-14-5-3-4-6-17(14)21-12-15/h3-11H,2,12H2,1H3,(H,19,20) INCHIAUX=FYJJDACCKKEDKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118143 SCANS=15708 54.55563 2699.0 72.534157 1997.0 89.350121 2376.0 103.176193 2306.0 131.050293 4615.0 132.497681 2305.0 136.248184 2198.0 220.696335 2457.0 267.695038 2119.0 278.118866 4149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118144 PEPMASS=302.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-ethylphenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1 INCHI=InChI=1S/C18H17NO2/c1-2-13-7-9-16(10-8-13)19-18(20)15-11-14-5-3-4-6-17(14)21-12-15/h3-11H,2,12H2,1H3,(H,19,20) INCHIAUX=FYJJDACCKKEDKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118144 SCANS=15709 55.163971 2417.0 70.048363 2248.0 83.61132 2095.0 289.99472 2419.0 302.114563 98038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118145 PEPMASS=398.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-10-14(22-18(27-10)12-5-7-13(26-4)8-6-12)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=OZMZVTIUAKGATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118145 SCANS=15710 69.033867 33841.0 78.134277 3306.0 91.04187 5829.0 119.036362 29310.0 120.636887 3306.0 133.065094 34589.0 134.059998 3609403.0 135.044098 43403.0 152.070862 4579.0 159.068787 3483.0 175.087372 6798.0 187.063431 3174.0 187.968124 2784.0 197.048645 44259.0 202.086166 4684924.0 243.112717 16138.0 243.144684 2940.0 354.225342 3166.0 398.127655 227330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118146 PEPMASS=420.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-10-14(22-18(27-10)12-5-7-13(26-4)8-6-12)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=OZMZVTIUAKGATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118146 SCANS=15711 58.062592 2713.0 68.108337 2800.0 69.033691 5860.0 73.945053 2933.0 102.992722 2475.0 113.370033 2951.0 119.036057 4431.0 128.072266 2529.0 133.064835 4712.0 134.059998 908391.0 142.559357 3227.0 202.086136 617249.0 218.023315 35406.0 219.030899 151601.0 417.882629 3078.0 420.109375 1333687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118147 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-10-14(22-18(27-10)12-5-7-13(26-4)8-6-12)9-28-19-23-15-16(24(19)3)20-11(2)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=OZMZVTIUAKGATL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118147 SCANS=15712 57.975262 14233.0 70.368187 2415.0 82.410049 3245.0 91.662071 2480.0 108.662117 2918.0 111.002167 4659.0 118.668739 2827.0 136.22966 3148.0 152.028915 15691.0 161.047089 11411.0 163.062042 2463.0 193.019012 88854.0 194.026718 307935.0 195.034637 96973.0 213.861984 2384.0 396.113586 106218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118148 PEPMASS=360.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CAPECITABINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(O)=Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118148 SCANS=15713 50.98885 2335.0 51.421848 2844.0 53.002739 5006.0 60.076729 2416.0 66.784416 2330.0 71.085938 50905.0 73.028732 18658.0 73.952713 2507.0 76.62648 3177.0 82.319633 2565.0 82.400993 2677.0 87.035553 25663.0 103.193047 2750.0 112.030533 5045.0 113.014412 29823.0 125.063301 2870.0 130.041046 1187815.0 156.020142 34979.0 174.030807 514199.0 181.443893 2713.0 183.85582 2448.0 195.065063 32682.0 206.870468 2574.0 244.108871 876101.0 264.33017 2600.0 335.166443 2795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118149 PEPMASS=358.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CAPECITABINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(O)=Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118149 SCANS=15714 65.99823 3394.0 83.004997 3388.0 84.025284 3475.0 90.271133 2487.0 92.387016 2875.0 97.021133 3255.0 106.017097 4097.0 107.025223 15426.0 113.015472 3865.0 125.015793 27086.0 129.01062 2790.0 140.051453 3345.0 153.010696 92106.0 153.023941 5133.0 154.005905 328331.0 155.082886 9182.0 164.865097 2666.0 179.081741 2577.0 199.089294 11959.0 210.040771 3869.0 221.093079 9595.0 235.757034 2545.0 242.095703 19684.0 284.106689 5466.0 358.142365 641375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118150 PEPMASS=382.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CAPECITABINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(O)=Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118150 SCANS=15715 62.390572 2510.0 68.703537 2577.0 92.377022 3635.0 98.893593 2962.0 104.079521 2861.0 152.022858 118180.0 152.03656 4994.0 178.002075 21085.0 196.012283 3712.0 264.966248 4380.0 266.090668 3919323.0 267.220947 3978.0 284.101318 11959.0 292.627777 3214.0 307.117035 26526.0 382.137177 200127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118151 PEPMASS=717.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CAPECITABINE CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(O)=Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F INCHI=InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 INCHIAUX=GAGWJHPBXLXJQN-UORFTKCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118151 SCANS=15716 58.39537 3277.0 60.54908 2856.0 73.964912 3189.0 92.395218 4673.0 94.04068 2875.0 104.302078 2985.0 118.671677 3958.0 125.015259 4012.0 153.010437 16230.0 154.00592 40483.0 358.091217 5891.0 358.142242 181604.0 705.472839 3237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118152 PEPMASS=351.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl morpholin-4-yl ketone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C21H22N2O3/c1-15-18-13-17(26-14-16-5-3-2-4-6-16)7-8-19(18)22-20(15)21(24)23-9-11-25-12-10-23/h2-8,13,22H,9-12,14H2,1H3 INCHIAUX=QDPVAKMAFHOZNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118152 SCANS=15717 60.044849 4141.0 61.640652 2634.0 70.029137 483938.0 72.044647 3744.0 88.075912 6100.0 88.210609 2843.0 90.046257 3327.0 90.976799 5699.0 91.054382 215410.0 92.057487 2866.0 92.36879 3354.0 93.057388 11793.0 96.372803 2988.0 104.049423 29335.0 105.032562 3679.0 107.036453 5979.0 114.054993 399446.0 117.057098 15788.0 132.04422 29441.0 133.774811 2650.0 137.167282 2803.0 144.044571 6750.0 145.052048 79394.0 160.039261 816997.0 161.047012 20754.0 173.047073 1310670.0 190.049286 4739.0 191.085876 4843.0 193.088211 13585.0 207.102692 3403.0 208.111771 18943.0 218.096298 11899.0 220.07515 3644.0 221.083344 10505.0 236.106384 25717.0 256.014404 3422.0 259.106873 4887.0 260.113037 4506.0 264.101685 1885224.0 273.121765 11230.0 301.601196 2998.0 351.170105 257459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118153 PEPMASS=701.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl morpholin-4-yl ketone CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C21H22N2O3/c1-15-18-13-17(26-14-16-5-3-2-4-6-16)7-8-19(18)22-20(15)21(24)23-9-11-25-12-10-23/h2-8,13,22H,9-12,14H2,1H3 INCHIAUX=QDPVAKMAFHOZNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118153 SCANS=15718 55.00473 4651.0 60.04483 20918.0 65.039131 5686.0 70.029121 865052.0 72.04467 4662.0 79.205338 3926.0 88.075844 18948.0 89.678497 4654.0 91.054314 352777.0 92.369827 4986.0 93.033546 4157.0 93.05732 8548.0 94.042061 3810.0 104.049522 29079.0 105.05719 5594.0 111.487663 4390.0 114.054947 780992.0 117.056961 16648.0 124.744759 4337.0 126.221764 4062.0 132.04425 43708.0 133.663986 4294.0 136.198822 7276.0 144.043945 8543.0 145.051987 109077.0 145.063461 6595.0 152.0345 5477.0 160.0392 889629.0 161.047058 18770.0 173.047028 2452174.0 181.101212 6514.0 191.085983 6245.0 193.088058 17786.0 207.104996 5269.0 208.11261 43150.0 217.087769 6183.0 218.095764 28507.0 219.080826 4914.0 220.075287 5859.0 221.083466 16966.0 235.100067 6808.0 236.106094 64098.0 246.091263 8557.0 246.50145 4193.0 249.077637 5828.0 251.093063 7356.0 259.107086 5274.0 262.993347 4121.0 264.101593 4398112.0 273.124512 10149.0 274.942413 4291.0 307.895569 3808.0 338.309357 4891.0 351.1698 2709577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118154 PEPMASS=349.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl morpholin-4-yl ketone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C21H22N2O3/c1-15-18-13-17(26-14-16-5-3-2-4-6-16)7-8-19(18)22-20(15)21(24)23-9-11-25-12-10-23/h2-8,13,22H,9-12,14H2,1H3 INCHIAUX=QDPVAKMAFHOZNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118154 SCANS=15719 53.20937 2079.0 53.419559 2411.0 86.024689 30730.0 90.779778 2880.0 92.995728 3546.0 104.295227 3818.0 105.021919 3092.0 133.016647 6359.0 141.160339 2467.0 142.029968 15556.0 144.045547 50932.0 145.053375 741082.0 146.024841 3645.0 158.060959 28059.0 159.032974 17565.0 159.068497 5105.0 160.040009 3340.0 171.069092 13472.0 172.040344 28324.0 172.07695 3260.0 173.048355 24247.0 181.560028 2644.0 185.08522 6328.0 186.056122 13578.0 187.06308 10265.0 189.043167 84859.0 196.205246 3422.0 199.088699 5449.0 200.058914 4528.0 200.095413 4835.0 202.075592 3529.0 204.989075 3051.0 212.059235 10073.0 213.066956 59707.0 214.074005 18780.0 216.989899 10681.0 227.083328 20337.0 228.090546 101418.0 230.106979 6375.0 236.108078 19644.0 240.090286 6410.0 242.988235 2564.0 243.077362 17284.0 254.986221 5309.0 257.093018 10589.0 258.101105 1593891.0 267.893951 2884.0 282.980347 5838.0 328.98288 16765.0 348.974213 21188.0 349.155396 104772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118155 PEPMASS=385.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methyl-5-(phenylmethoxy)indol-2-yl morpholin-4-yl ketone CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12 INCHI=InChI=1S/C21H22N2O3/c1-15-18-13-17(26-14-16-5-3-2-4-6-16)7-8-19(18)22-20(15)21(24)23-9-11-25-12-10-23/h2-8,13,22H,9-12,14H2,1H3 INCHIAUX=QDPVAKMAFHOZNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118155 SCANS=15720 68.995483 2124.0 69.691933 2390.0 74.003738 2368.0 79.3843 2105.0 82.822884 2341.0 83.973557 2300.0 92.033569 2320.0 92.38723 3301.0 92.995438 3003.0 112.985687 88568.0 118.992332 2400.0 136.909836 2669.0 141.448822 2889.0 180.973419 14340.0 216.99028 2592.0 248.96138 10865.0 254.984802 3686.0 258.101624 10207.0 266.985596 2787.0 278.985809 8940.0 316.984161 2642.0 343.729889 2555.0 344.977112 9879.0 349.156738 3855.0 364.982208 3422.0 384.983826 12243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118156 PEPMASS=241.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[5-(methoxycarbonyl)-6,7-diazaspiro[2.4]hept-6-en-5-yl]propanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC1(C(=O)OC)CC2(CC2)N=N1 INCHI=InChI=1S/C11H16N2O4/c1-16-8(14)3-4-11(9(15)17-2)7-10(5-6-10)12-13-11/h3-7H2,1-2H3 INCHIAUX=BEVLZDHMHMPEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118156 SCANS=15721 51.02356 13333.0 53.03904 141774.0 55.018318 96830.0 55.021252 4394.0 55.054741 3580.0 59.049591 4617.0 63.447651 2196.0 65.038857 8311.0 67.054749 19143.0 71.0495 3765.0 77.038857 6248.0 78.046562 2963.0 79.054497 307040.0 81.033623 27672.0 81.070107 28924.0 84.960007 3065.0 91.054329 493449.0 92.399063 3989.0 92.40522 2566.0 93.069977 1050389.0 95.049149 69824.0 95.085678 26378.0 103.054176 298823.0 105.044777 15662.0 105.069656 2845.0 107.049316 26206.0 109.064827 19599.0 111.08036 115001.0 111.089027 4735.0 113.059372 30641.0 121.064682 901702.0 123.080276 26559.0 125.059853 3587.0 125.096001 66864.0 137.059723 13463.0 139.075211 55393.0 141.054428 13711.0 149.05954 112843.0 153.076706 6233.0 153.09079 159816.0 174.552841 2542.0 181.0858 80537.0 187.938202 2813.0 195.044968 4270.0 241.117996 38401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118157 PEPMASS=263.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[5-(methoxycarbonyl)-6,7-diazaspiro[2.4]hept-6-en-5-yl]propanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC1(C(=O)OC)CC2(CC2)N=N1 INCHI=InChI=1S/C11H16N2O4/c1-16-8(14)3-4-11(9(15)17-2)7-10(5-6-10)12-13-11/h3-7H2,1-2H3 INCHIAUX=BEVLZDHMHMPEHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118157 SCANS=15722 56.416679 2314.0 56.964931 2964.0 73.973343 2269.0 84.959877 3544.0 166.456131 2037.0 178.842682 2208.0 235.093857 38136.0 263.099792 353589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118158 PEPMASS=428.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-7-6-8-14(27-4)16(12)28-5)9-30-20-24-15-17(25(20)3)21-11(2)22-18(15)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=XQSRBHJKYQWLRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118158 SCANS=15723 53.039219 5088.0 55.018372 7183.0 66.017899 3422.0 69.03392 29965.0 70.041443 4454.0 72.340134 2670.0 78.124474 3011.0 79.054459 21432.0 81.070198 4971.0 89.104973 2766.0 91.054291 5968.0 93.057693 4833.0 94.041557 3419.0 95.04892 5277.0 96.044579 11577.0 103.054283 71324.0 104.049522 197773.0 104.274094 3401.0 105.069878 76070.0 109.064774 14655.0 117.069588 5694.0 120.020737 13556.0 120.044952 4850.0 120.056999 16689.0 121.054329 2802.0 121.064903 16798.0 122.036209 26397.0 130.041367 4278.0 130.065094 77286.0 131.036728 3928.0 131.049072 26564.0 132.044571 88056.0 132.055847 5083.0 133.052933 3743.0 133.064682 11863.0 134.036453 13259.0 135.080566 80956.0 136.039368 11324.0 137.059814 1018301.0 141.449585 3294.0 143.048431 6239.0 144.044724 4945.0 144.05719 3330.0 144.080627 17235.0 145.064987 18295.0 146.060318 21779.0 147.031906 6535.0 147.044128 12434.0 147.068008 14576.0 148.039536 20430.0 148.051102 9753.0 148.075745 22553.0 149.047287 250378.0 149.059708 14486.0 150.054962 7847.0 151.039764 5254.0 157.052185 57841.0 157.065796 4717.0 158.060211 125804.0 159.068054 24787.0 159.080902 3850.0 160.052002 17088.0 160.07579 13337.0 161.059601 47601.0 161.083725 16681.0 162.054459 25485.0 162.067673 183973.0 163.07576 21257.0 164.070633 767104.0 172.07608 46521.0 174.055222 33864.0 175.061111 24006.0 175.075821 13087.0 188.07016 40823.0 189.07785 45593.0 190.08609 130139.0 197.049683 4537.0 200.070221 29860.0 201.078857 12415.0 202.086426 11668.0 203.070251 5284.0 204.102081 7705.0 215.095123 3383.0 216.06604 22178.0 217.073288 78822.0 218.082169 6587.0 227.646332 3467.0 232.096817 3202776.0 273.123291 4057.0 428.138458 161228.0 428.204407 5927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118159 PEPMASS=450.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-7-6-8-14(27-4)16(12)28-5)9-30-20-24-15-17(25(20)3)21-11(2)22-18(15)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=XQSRBHJKYQWLRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118159 SCANS=15724 55.018509 4344.0 66.311737 2935.0 69.033821 14514.0 77.038963 3540.0 79.054527 12551.0 91.054169 6759.0 91.812424 3076.0 96.044151 5946.0 99.923981 2976.0 103.054207 45439.0 104.049492 92804.0 105.069878 43283.0 107.048943 4598.0 109.064903 3258.0 117.069313 4757.0 120.020531 6528.0 120.057007 12881.0 121.06501 7433.0 122.036263 13583.0 130.041901 3178.0 130.065414 39833.0 131.049255 25257.0 131.073059 3582.0 132.044434 52563.0 135.080429 51098.0 136.038864 4473.0 136.207916 3365.0 137.059753 577236.0 144.081024 5995.0 145.06459 16624.0 146.06015 18351.0 147.031433 5830.0 147.043503 6467.0 147.067947 5726.0 148.039337 16038.0 148.051926 14218.0 148.075562 19426.0 149.047211 119367.0 149.059235 6180.0 151.039536 4527.0 157.052292 44558.0 158.060043 105297.0 159.067963 18977.0 160.051651 13132.0 160.076279 16547.0 161.059937 37271.0 161.083344 6949.0 162.054672 18199.0 162.067688 145538.0 162.09137 6154.0 163.075073 14479.0 164.070587 525104.0 172.075607 32444.0 174.054779 22107.0 175.062454 14445.0 175.075806 13193.0 186.053284 5599.0 188.070129 27061.0 189.078445 31946.0 190.086334 118614.0 200.070618 24352.0 201.078964 4136.0 201.26857 3944.0 202.086807 6766.0 203.070389 6181.0 204.066193 6723.0 204.1008 5093.0 216.065506 15408.0 217.073257 101850.0 217.095978 6092.0 218.023026 101506.0 219.031006 230299.0 220.629227 3758.0 232.096741 912838.0 238.046982 41369.0 240.062515 61682.0 246.597397 3729.0 250.590286 3021.0 392.078979 128703.0 406.08963 3931.0 420.0737 24413.0 435.095917 99067.0 450.120361 3232421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118160 PEPMASS=426.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-7-6-8-14(27-4)16(12)28-5)9-30-20-24-15-17(25(20)3)21-11(2)22-18(15)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=XQSRBHJKYQWLRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118160 SCANS=15725 56.056351 2175.0 57.29528 2439.0 57.97525 12081.0 73.959763 2434.0 82.407028 3115.0 84.534622 2377.0 95.863258 2176.0 99.308563 2347.0 104.293114 3155.0 106.12159 2204.0 152.028748 11902.0 152.216415 2304.0 161.046402 4423.0 163.06311 10443.0 193.019318 50416.0 194.026947 301990.0 195.034882 55089.0 209.050919 22992.0 252.252975 2842.0 355.851868 2537.0 426.124115 85058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118161 PEPMASS=408.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-2-[(4-iodophenyl)amino]-4-oxo-4-phenylbut-2-enoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=CC(=O)c1ccccc1)Nc1ccc(I)cc1 INCHI=InChI=1S/C17H14INO3/c1-22-17(21)15(19-14-9-7-13(18)8-10-14)11-16(20)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11+ INCHIAUX=SIPWMMYQAMLGJU-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118161 SCANS=15726 50.015549 3965.0 51.023529 17384.0 51.514 2647.0 53.03907 156761.0 56.515099 3114.0 77.038918 11916.0 81.0336 19949.0 83.94754 2816.0 90.976929 3668.0 91.041748 11911.0 95.042664 3665.0 95.04924 43969.0 102.046371 3229.0 103.054153 415973.0 104.290092 2730.0 105.033447 1322246.0 144.044174 6183.0 144.080811 5734.0 144.957306 3374.0 149.046677 3921.0 161.046768 7128.0 162.054962 18739.0 164.852066 3098.0 165.069534 6152.0 180.080215 4515.0 185.392075 2917.0 192.080597 6425.0 193.068268 7019.0 193.088394 194389.0 204.062698 25938.0 204.081589 13249.0 217.945801 242873.0 220.075378 176852.0 221.083023 117839.0 222.090897 19003.0 232.075302 71921.0 241.945663 29461.0 245.940491 38001.0 248.07016 45713.0 249.077164 6393.0 253.072998 39851.0 264.1008 12189.0 269.940643 45737.0 280.096954 2875.0 287.950684 33764.0 347.987213 104620.0 375.982056 671078.0 389.997345 5602.0 408.008087 392838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118162 PEPMASS=429.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-2-[(4-iodophenyl)amino]-4-oxo-4-phenylbut-2-enoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=CC(=O)c1ccccc1)Nc1ccc(I)cc1 INCHI=InChI=1S/C17H14INO3/c1-22-17(21)15(19-14-9-7-13(18)8-10-14)11-16(20)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11+ INCHIAUX=SIPWMMYQAMLGJU-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118162 SCANS=15727 63.891109 2255.0 78.790001 2262.0 82.39637 2640.0 92.373016 2889.0 104.284576 3164.0 133.233109 2370.0 156.768906 2967.0 157.966446 2686.0 160.680328 2335.0 210.263947 4764.0 303.148499 2450.0 429.990784 51293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118163 PEPMASS=405.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl (2E)-2-[(4-iodophenyl)amino]-4-oxo-4-phenylbut-2-enoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=CC(=O)c1ccccc1)Nc1ccc(I)cc1 INCHI=InChI=1S/C17H14INO3/c1-22-17(21)15(19-14-9-7-13(18)8-10-14)11-16(20)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11+ INCHIAUX=SIPWMMYQAMLGJU-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118163 SCANS=15728 73.960953 2325.0 73.967453 2432.0 80.311028 2352.0 101.039627 98962.0 102.034897 3220.0 126.90506 559131.0 144.045547 123560.0 146.024841 3671.0 157.9935 3382.0 207.786743 2659.0 222.055832 3422.0 329.978943 13542.0 345.973938 57356.0 373.969635 4904.0 378.000244 14727.0 405.994812 349231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118164 PEPMASS=285.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azaprop-1-enyl)(4-amino(1,2,5-oxadiazol-3-yl))carboxami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C(O)c1nonc1N)c1c[nH]c2ccccc12 INCHI=InChI=1S/C13H12N6O2/c1-7(9-6-15-10-5-3-2-4-8(9)10)16-17-13(20)11-12(14)19-21-18-11/h2-6,15H,1H3,(H2,14,19)(H,17,20)/b16-7+ INCHIAUX=CRVCJBTZXIPJAO-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118164 SCANS=15729 54.021889 16691.0 56.03754 12185.0 57.045219 28852.0 62.163738 12196.0 63.023392 16272.0 65.038986 727965.0 65.042892 26673.0 65.135033 11387.0 69.008919 16253.0 69.992561 15241.0 70.040199 63906.0 70.459244 10707.0 72.670563 10434.0 78.033989 14793.0 82.0289 73398.0 82.393288 15152.0 83.024239 98530.0 84.055794 12019.0 89.038658 634748.0 91.054138 20439.0 92.049568 422642.0 93.033638 137337.0 97.135849 12256.0 98.03492 238092.0 100.026711 47321.0 102.720528 11865.0 103.05397 46985.0 104.048752 18635.0 106.064934 25265.0 110.034828 165673.0 110.060226 19884.0 111.043633 190995.0 112.9767 11285.0 115.054222 1372486.0 116.0494 3080656.0 117.057243 862907.0 117.064308 12951.0 118.065002 776522.0 120.044029 140026.0 121.039543 24913.0 126.030197 40256.0 128.04924 12327.0 130.065079 1651284.0 131.060059 21405.0 131.072144 19160.0 132.044327 341838.0 133.052094 89001.0 134.060059 370101.0 138.053543 1753108.0 140.049484 15492.0 142.052383 5031809.0 142.065018 5479335.0 143.060455 885166.0 143.072662 149522.0 144.043961 95807.0 144.055649 166850.0 144.067902 24324.0 144.080612 196442.0 145.076172 54636.0 148.075882 18189.0 152.972961 12825.0 155.060379 58009.0 156.066833 82459.0 157.075912 21553680.0 158.083694 1031463.0 158.095276 17114.0 159.055984 16289.0 159.09108 21755.0 168.051422 303875.0 168.067261 21739.0 169.075317 47313.0 170.070297 19236.0 172.086594 103612.0 173.094238 124100.0 174.102173 25295.0 181.075729 52253.0 182.083511 58664.0 183.092194 109488.0 184.086761 453912.0 185.070312 620629.0 186.102676 15194.0 194.069839 25235.0 197.070328 24709.0 198.066071 24431.0 198.102432 206178.0 199.097778 97378.0 200.081604 467066.0 209.081131 48431.0 211.097 66129.0 212.091812 230783.0 213.090744 89554.0 226.108139 63392.0 227.092316 765244.0 237.099731 40827.0 240.08725 61219.0 243.08699 229485.0 255.110641 226760.0 267.099243 20496.0 285.108948 17223550.0 286.365845 13593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118165 PEPMASS=283.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azaprop-1-enyl)(4-amino(1,2,5-oxadiazol-3-yl))carboxami de CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C(O)c1nonc1N)c1c[nH]c2ccccc12 INCHI=InChI=1S/C13H12N6O2/c1-7(9-6-15-10-5-3-2-4-8(9)10)16-17-13(20)11-12(14)19-21-18-11/h2-6,15H,1H3,(H2,14,19)(H,17,20)/b16-7+ INCHIAUX=CRVCJBTZXIPJAO-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118165 SCANS=15730 57.008991 2436.0 59.343552 2098.0 82.407944 2535.0 84.020119 15508.0 86.988968 2755.0 92.387482 2495.0 96.90461 2144.0 116.050461 3101.0 127.026161 4602.0 142.066254 4319.0 152.977417 2767.0 154.99292 5090.0 155.061935 2427.0 198.067245 11295.0 222.110825 2252.0 222.982162 2439.0 225.078476 9214.0 241.073853 9858.0 268.980133 2445.0 283.004761 19451.0 283.061707 3257.0 283.094788 71438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118166 PEPMASS=307.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azaprop-1-enyl)(4-amino(1,2,5-oxadiazol-3-yl))carboxami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C(O)c1nonc1N)c1c[nH]c2ccccc12 INCHI=InChI=1S/C13H12N6O2/c1-7(9-6-15-10-5-3-2-4-8(9)10)16-17-13(20)11-12(14)19-21-18-11/h2-6,15H,1H3,(H2,14,19)(H,17,20)/b16-7+ INCHIAUX=CRVCJBTZXIPJAO-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118166 SCANS=15731 53.038971 5192.0 53.89621 2087.0 56.000301 2184.0 65.01165 2222.0 67.883652 2245.0 68.025917 2597.0 81.00621 3229.0 84.959877 3183.0 108.260948 2426.0 114.055008 4115.0 118.696426 2209.0 125.050369 3551.0 125.059807 38127.0 129.06926 2646.0 135.044022 305534.0 135.054337 10595.0 144.080765 11075.0 155.877274 2667.0 156.080902 22354.0 162.055405 3596.0 201.512802 2338.0 222.064178 15429.0 249.074509 40322.0 252.897537 2281.0 265.069885 5259.0 272.141937 2486.0 307.09082 449474.0 307.143158 61267.0 309.642487 2435.0 325.102356 3451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118167 PEPMASS=381.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[d]1,3-dioxolan-5-yl 3-amino-4-methyl-6-(trifluoromethyl)thiopheno[2,3 -b]pyridin-2-yl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc4c(c3)OCO4)c(N)c12 INCHI=InChI=1S/C17H11F3N2O3S/c1-7-4-11(17(18,19)20)22-16-12(7)13(21)15(26-16)14(23)8-2-3-9-10(5-8)25-6-24-9/h2-5H,6,21H2,1H3 INCHIAUX=ADHHBYXRSFZWLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118167 SCANS=15732 53.002701 3150.0 55.018391 4408.0 65.038918 14375.0 68.997398 5908.0 76.584808 2763.0 95.012733 5948.0 101.851807 2681.0 121.02816 6533.0 125.365143 3505.0 149.023132 216711.0 150.167709 2572.0 164.031555 3052.0 176.997589 11695.0 178.047424 4876.0 184.00322 9806.0 187.047256 65052.0 191.006866 13299.0 204.008606 206949.0 206.023972 32999.0 209.690445 5141.0 211.013214 68665.0 229.002136 6264.0 231.019379 758518.0 232.026596 5510.0 233.034897 29459.0 237.011795 23637.0 239.00798 165624.0 255.038345 5145.0 259.014221 1340940.0 272.045868 37316.0 275.045868 11743.0 277.025543 5109.0 282.059021 3080.0 303.039337 13968.0 311.048096 13860.0 323.048401 3288.0 353.056152 3062.0 360.03656 21177.0 363.034363 3510.0 381.050568 1112204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118168 PEPMASS=461.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-naph thylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C28H32N2O4/c1-34-25-17-20(12-13-24(25)31)27-22-10-4-5-14-28(22,33)15-16-30(27)18-26(32)29-23-11-6-8-19-7-2-3-9-21(19)23/h2-3,6-9,11-13,17,22,27,31,33H,4-5,10,14-16,18H2,1H3,(H,29,32) INCHIAUX=LCAMLBZQFNLJDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118168 SCANS=15733 56.049992 756711.0 60.04488 5157.0 60.540009 4332.0 65.039009 14176.0 67.054626 311023.0 69.070091 6762.0 70.028938 5019.0 73.955368 4221.0 79.054543 52611.0 80.049721 4115.0 81.07016 72686.0 83.839043 3469.0 84.044533 58893.0 84.204948 3576.0 91.054268 61299.0 93.070053 17002.0 94.041733 15547.0 95.0495 3755.0 95.085457 7451.0 96.080933 6934.0 103.054062 21741.0 104.049522 25669.0 104.289902 3621.0 107.049156 5666.0 107.085564 31356.0 108.080772 8131.0 109.064934 37705.0 109.101128 79921.0 110.059807 22592.0 115.054291 7199.0 117.069901 5440.0 118.654228 3910.0 119.085617 48053.0 121.065002 3926.0 121.282173 3573.0 122.036034 31302.0 122.095963 7455.0 125.059753 8965.0 128.061768 17302.0 129.069809 231797.0 131.049026 85835.0 132.044281 16595.0 133.064102 3968.0 134.096069 14840.0 135.104233 6756.0 136.112152 100619.0 137.059692 1074722.0 141.069672 23691.0 143.049164 15628.0 143.073273 13069.0 143.085632 17247.0 144.08075 1181359.0 145.064682 19527.0 148.051819 17620.0 148.111603 14101.0 151.07515 22738.0 153.055206 8622.0 153.069672 18638.0 154.064545 9334.0 155.072327 4870.0 155.085129 5201.0 156.080765 4148145.0 157.06485 71309.0 157.101196 8799.0 158.938065 3723.0 160.05188 4532.0 161.059433 7343.0 163.075287 80115.0 164.070419 125604.0 166.245514 4498.0 167.072617 5024.0 168.080185 6992.0 170.06044 13074.0 170.096359 501762.0 171.080109 18444.0 171.116501 46732.0 175.074905 28429.0 177.090897 5826.0 182.059052 8074.0 182.096527 6100.0 183.079041 4023.0 183.115829 5226.0 184.075058 51160.0 184.087814 3447.0 185.095276 39764.0 187.075104 24188.0 189.090851 50808.0 192.065201 4620.0 195.09201 14792.0 195.592407 3539.0 199.111893 46467.0 201.102203 312774.0 209.107452 5601.0 211.111099 14864.0 212.144318 4701.0 213.102051 872332.0 227.117676 968061.0 229.121048 3683.0 230.117096 28162.0 231.138214 71016.0 240.13826 20456.0 243.137985 51685.0 244.132599 24717.0 248.163544 8139.0 257.140137 44719.0 258.148132 40437.0 272.164001 103013.0 290.174957 35022.0 307.180573 36912.0 335.139343 36120.0 339.612335 4521.0 412.42276 3951.0 443.232239 1319084.0 461.242859 1894010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118169 PEPMASS=505.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-naph thylacetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C28H32N2O4/c1-34-25-17-20(12-13-24(25)31)27-22-10-4-5-14-28(22,33)15-16-30(27)18-26(32)29-23-11-6-8-19-7-2-3-9-21(19)23/h2-3,6-9,11-13,17,22,27,31,33H,4-5,10,14-16,18H2,1H3,(H,29,32) INCHIAUX=LCAMLBZQFNLJDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118169 SCANS=15734 71.725983 2448.0 92.39798 3267.0 108.021759 3628.0 136.241623 2989.0 138.411758 2413.0 142.066696 41172.0 144.283051 2443.0 148.11293 3182.0 164.928085 3698.0 199.087769 156870.0 244.760834 2516.0 259.130829 5450.0 289.151215 2973.0 335.177185 15520.0 361.481171 2492.0 459.230103 40639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118170 PEPMASS=459.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-naph thylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C28H32N2O4/c1-34-25-17-20(12-13-24(25)31)27-22-10-4-5-14-28(22,33)15-16-30(27)18-26(32)29-23-11-6-8-19-7-2-3-9-21(19)23/h2-3,6-9,11-13,17,22,27,31,33H,4-5,10,14-16,18H2,1H3,(H,29,32) INCHIAUX=LCAMLBZQFNLJDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118170 SCANS=15735 73.971916 3228.0 81.653877 3075.0 82.19799 2959.0 94.253738 3382.0 105.932503 3237.0 108.021896 66309.0 121.029137 3053.0 123.045486 49115.0 123.081139 3760.0 125.684868 3473.0 142.066299 914901.0 143.049789 3661.0 147.045563 6488.0 148.113449 65421.0 152.051132 5421.0 153.058365 4911.0 154.066528 5892.0 161.061249 34158.0 170.060791 4359.0 181.054321 11894.0 181.077713 12623.0 182.061966 13520.0 184.335922 2693.0 185.43866 3569.0 192.103394 4572.0 199.087906 2826328.0 208.452972 14213.0 211.087952 13310.0 225.105133 5031.0 232.11116 6295.0 243.101929 3678.0 244.110779 26501.0 259.13385 110952.0 317.166565 70869.0 335.176636 278809.0 442.289642 3111.0 459.229584 170545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118171 PEPMASS=483.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-naph thylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C28H32N2O4/c1-34-25-17-20(12-13-24(25)31)27-22-10-4-5-14-28(22,33)15-16-30(27)18-26(32)29-23-11-6-8-19-7-2-3-9-21(19)23/h2-3,6-9,11-13,17,22,27,31,33H,4-5,10,14-16,18H2,1H3,(H,29,32) INCHIAUX=LCAMLBZQFNLJDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118171 SCANS=15736 52.485668 2381.0 54.950909 2360.0 56.475689 2622.0 68.513123 2487.0 69.762947 2723.0 85.99778 2387.0 157.996124 2607.0 315.342255 2677.0 469.409424 2896.0 483.224854 1303174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118172 PEPMASS=344.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-phenyl-6-(phenylmethoxy)hydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(OCc3ccccc3)cc2c(O)c1-c1ccccc1 INCHI=InChI=1S/C22H17NO3/c24-21-18-13-17(26-14-15-7-3-1-4-8-15)11-12-19(18)23-22(25)20(21)16-9-5-2-6-10-16/h1-13H,14H2,(H2,23,24,25) INCHIAUX=CZIICUJFBWSQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118172 SCANS=15737 56.2472 2879.0 65.038727 12215.0 75.878159 3317.0 80.049454 4386.0 91.054283 448061.0 107.035927 3836.0 108.044167 36314.0 118.041153 35300.0 122.855263 2947.0 126.255508 2882.0 145.027512 11767.0 152.061462 4459.0 169.088013 4932.0 179.073044 32549.0 184.050873 11647.0 206.059586 4446.0 207.067734 140722.0 208.267181 7908.0 212.046707 3786.0 218.050735 3245.0 224.068817 23675.0 225.078064 3686618.0 235.06163 3364.0 252.064011 16245.0 253.072861 939901.0 254.08046 4474.0 266.080292 3597.0 316.132477 21454.0 344.12738 2376502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118173 PEPMASS=342.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-phenyl-6-(phenylmethoxy)hydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(OCc3ccccc3)cc2c(O)c1-c1ccccc1 INCHI=InChI=1S/C22H17NO3/c24-21-18-13-17(26-14-15-7-3-1-4-8-15)11-12-19(18)23-22(25)20(21)16-9-5-2-6-10-16/h1-13H,14H2,(H2,23,24,25) INCHIAUX=CZIICUJFBWSQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118173 SCANS=15738 60.414028 2659.0 60.920849 2961.0 73.95871 2891.0 99.907021 2438.0 108.021812 3314.0 117.034416 24300.0 118.02977 74486.0 118.969643 3074.0 133.016373 4588.0 134.02449 10475.0 136.21962 2748.0 166.595062 2850.0 179.074112 20348.0 180.056564 9741.0 194.06076 11154.0 207.068878 254221.0 208.052826 49203.0 222.055908 51098.0 223.063889 281663.0 224.049561 2630.0 247.244461 2673.0 250.050766 114939.0 251.058838 2766949.0 308.584961 3034.0 342.113373 376039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118174 PEPMASS=366.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-phenyl-6-(phenylmethoxy)hydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(OCc3ccccc3)cc2c(O)c1-c1ccccc1 INCHI=InChI=1S/C22H17NO3/c24-21-18-13-17(26-14-15-7-3-1-4-8-15)11-12-19(18)23-22(25)20(21)16-9-5-2-6-10-16/h1-13H,14H2,(H2,23,24,25) INCHIAUX=CZIICUJFBWSQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118174 SCANS=15739 50.070862 2153.0 60.538212 2659.0 73.952553 2824.0 73.957291 2381.0 74.876167 2819.0 82.399109 3113.0 84.959824 2497.0 94.710136 2102.0 185.394867 2675.0 209.026779 2238.0 241.142136 2465.0 275.053406 2770.0 366.109344 795268.0 384.120056 2930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118175 PEPMASS=685.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-phenyl-6-(phenylmethoxy)hydroquinolin-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc2ccc(OCc3ccccc3)cc2c(O)c1-c1ccccc1 INCHI=InChI=1S/C22H17NO3/c24-21-18-13-17(26-14-15-7-3-1-4-8-15)11-12-19(18)23-22(25)20(21)16-9-5-2-6-10-16/h1-13H,14H2,(H2,23,24,25) INCHIAUX=CZIICUJFBWSQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118175 SCANS=15740 56.972069 2728.0 66.753616 3627.0 89.744179 3161.0 112.394699 2984.0 165.379929 3394.0 192.679169 2860.0 207.070038 6109.0 223.063904 17944.0 251.058884 146370.0 342.112762 86650.0 382.526764 3351.0 399.97522 3352.0 695.465027 3450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118176 PEPMASS=401.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-chloro-4-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-o ne CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccc(F)cc4Cl)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H22ClFN2O2/c1-15-2-5-19-17(11-22(27)28-21(19)10-15)14-26-8-6-25(7-9-26)13-16-3-4-18(24)12-20(16)23/h2-5,10-12H,6-9,13-14H2,1H3 INCHIAUX=OFSGMVBATZQJCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118176 SCANS=15741 51.760971 3339.0 52.347328 3816.0 56.04998 59404.0 57.057812 3908.0 58.06567 24662.0 60.54071 3737.0 68.049911 4172.0 69.045258 4106.0 70.06546 8408.0 71.06057 4258.0 71.073288 3816.0 72.590424 3252.0 82.401321 4906.0 83.029427 25332.0 83.060593 715065.0 84.037209 4125.0 84.068367 70920.0 85.076233 89362.0 89.99942 3767.0 97.044746 4128.0 97.076042 180914.0 105.069901 4794.0 107.029091 117693.0 108.036827 33249.0 116.990196 26846.0 117.070091 4681.0 121.06543 4420.0 122.072639 5215.0 125.015617 5458.0 127.078262 3429.0 129.069351 5120.0 131.085556 23040.0 133.064377 3916.0 136.055359 6798.0 142.564545 7510.0 143.005798 9712606.0 143.450012 6039.0 145.003174 5991.0 145.064499 105425.0 146.072479 12462.0 147.080658 14450.0 148.055725 4578.0 156.01326 5536.0 157.064758 6316.0 157.975876 3832.0 159.080368 67412.0 160.112656 4790.0 161.060242 14440.0 162.070145 4307.0 163.099411 37088.0 166.042297 5446.0 170.095703 14171.0 172.034073 5622.0 172.052536 4016.0 173.05864 29188.0 173.084641 7656.0 174.0672 27519.0 174.091125 19410.0 175.075623 13980.0 184.03157 30702.0 186.04805 133507.0 186.067001 4846.0 186.090652 6724.0 187.076996 7273.0 187.099487 5092.0 188.070038 4775.0 188.10675 130362.0 193.113068 34547.0 200.070496 8246.0 201.078094 6987.0 202.086029 17563.0 203.093872 23428.0 208.075607 6584.0 212.070862 4546.0 214.086517 40672.0 215.093643 7224.0 216.10173 446979.0 226.087296 4589.0 227.0755 4790.0 228.102295 16761.0 229.133301 4240.0 248.562515 4123.0 255.112228 4157.0 257.12796 132251.0 258.135773 99112.0 266.530273 3673.0 287.062195 6551.0 381.132141 28983.0 401.142059 4181515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118177 PEPMASS=423.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-chloro-4-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-o ne CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccc(F)cc4Cl)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H22ClFN2O2/c1-15-2-5-19-17(11-22(27)28-21(19)10-15)14-26-8-6-25(7-9-26)13-16-3-4-18(24)12-20(16)23/h2-5,10-12H,6-9,13-14H2,1H3 INCHIAUX=OFSGMVBATZQJCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118177 SCANS=15742 55.161518 2473.0 62.107311 2117.0 70.750977 2809.0 82.401398 2394.0 95.681267 2521.0 104.291847 2890.0 114.6101 2473.0 153.525223 2234.0 179.236053 2427.0 373.453552 2542.0 423.123352 40998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118178 PEPMASS=382.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-4-methylpentanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O INCHI=InChI=1S/C22H23NO5/c1-13(2)10-18(22(26)27)23-12-17-19(24)9-8-15-16(11-20(25)28-21(15)17)14-6-4-3-5-7-14/h3-9,11,13,18,23-24H,10,12H2,1-2H3,(H,26,27)/t18-/m1/s1 INCHIAUX=KKAMOXGUTPOGNY-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118178 SCANS=15743 55.01833 62876.0 56.04987 7408.0 56.84816 3999.0 57.057911 17682.0 58.065559 16715.0 58.499699 4707.0 59.208321 4720.0 60.531582 5300.0 66.735786 4988.0 69.070267 710041.0 83.012894 34749.0 86.096657 8177898.0 96.125763 4356.0 105.033493 162573.0 107.012718 5019.0 115.054451 4955.0 117.033813 6846.0 118.640694 4422.0 120.892174 3722.0 132.101913 5555114.0 141.070023 105611.0 149.023514 22370.0 150.616882 4534.0 152.061966 358699.0 153.069809 62167.0 155.085892 9580.0 165.069763 272670.0 166.077606 127526.0 167.033768 41063.0 167.08548 808718.0 168.726883 4494.0 169.064728 447501.0 176.062103 41354.0 177.069748 231538.0 178.077591 92336.0 179.085907 30402.0 180.057205 7390.0 181.064499 129716.0 183.080521 9483.0 187.075119 24053.0 194.072815 45886.0 195.080399 917466.0 197.059616 1622038.0 205.063583 163233.0 206.072769 7286.0 207.07991 15473.0 209.059967 37709.0 222.066467 8253.0 223.075134 1660710.0 233.059616 21044.0 237.459015 4844.0 251.069946 4938298.0 292.096008 9643.0 336.158661 638849.0 382.164032 700319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118179 PEPMASS=380.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2R)-2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-4-methylpentanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O INCHI=InChI=1S/C22H23NO5/c1-13(2)10-18(22(26)27)23-12-17-19(24)9-8-15-16(11-20(25)28-21(15)17)14-6-4-3-5-7-14/h3-9,11,13,18,23-24H,10,12H2,1-2H3,(H,26,27)/t18-/m1/s1 INCHIAUX=KKAMOXGUTPOGNY-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118179 SCANS=15744 58.240681 2894.0 82.39743 3655.0 92.376198 3679.0 92.918167 2651.0 98.033684 2854.0 130.087402 2820490.0 145.577255 2974.0 146.961624 11174.0 147.965149 4436.0 159.34198 2599.0 174.956207 5347.0 175.959122 5628.0 205.066467 23453.0 206.074356 13506.0 221.06102 66926.0 237.055908 41958.0 249.055496 74233.0 250.063797 41792.0 251.071945 14224.0 266.082428 140890.0 282.053711 97998.0 317.608429 2961.0 336.160675 5765.0 380.15097 657214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118180 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-4-methylpentanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O INCHI=InChI=1S/C22H23NO5/c1-13(2)10-18(22(26)27)23-12-17-19(24)9-8-15-16(11-20(25)28-21(15)17)14-6-4-3-5-7-14/h3-9,11,13,18,23-24H,10,12H2,1-2H3,(H,26,27)/t18-/m1/s1 INCHIAUX=KKAMOXGUTPOGNY-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118180 SCANS=15745 59.182899 2665.0 75.256317 2393.0 92.37011 2727.0 140.941742 2362.0 154.083801 503567.0 172.093842 2805.0 254.123367 2789.0 273.051697 145016.0 290.078461 102022.0 291.0625 14338.0 353.054443 2917.0 404.145996 465723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118181 PEPMASS=359.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C18H18N2O6/c1-9(2)24-18(23)14-13(10-4-3-5-20-7-10)16-15(26-17(14)19)12(22)6-11(8-21)25-16/h3-7,9,13,21H,8,19H2,1-2H3 INCHIAUX=QZSPYIDISPEVBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118181 SCANS=15746 50.07288 3350.0 50.997971 3271.0 55.018211 6283.0 67.01815 111520.0 69.033592 3516.0 78.034027 5010.0 80.049637 73773.0 83.012772 3800.0 85.028542 4866.0 92.04969 29989.0 93.057251 24615.0 96.044144 14317.0 96.25618 3169.0 97.028412 30824.0 101.023239 19259.0 104.049316 96410.0 106.028717 47632.0 108.044518 12314.0 111.031578 14149.0 116.049637 4299.0 118.647041 3512.0 120.044159 173466.0 120.053947 5696.0 122.023331 4013.0 124.015518 4178.0 125.022842 14249.0 128.049988 3847.0 129.044907 13279.0 130.065186 29495.0 131.060104 7697.0 132.044189 163085.0 134.05986 7720.0 141.044403 13846.0 142.052948 3479.0 142.065201 14143.0 143.060074 21450.0 144.043869 12259.0 144.080185 4164.0 145.075684 8037.0 146.059799 5548.0 147.054291 4757.0 148.039154 21892.0 148.075592 7782.0 149.046982 4505.0 154.065125 18229.0 155.05983 13748.0 156.044113 3619.0 157.039413 84255.0 158.023407 7247.0 158.046722 13843.0 158.059998 34679.0 159.055054 103137.0 159.069016 5398.0 160.039124 6060.0 168.067856 12859.0 169.039276 82782.0 169.0755 61823.0 170.023163 19060.0 170.045685 5222.0 170.05983 68632.0 171.054932 79958.0 174.018509 4583.0 174.05365 6023.0 175.049866 24768.0 175.063736 3975.0 176.033936 5491.0 176.070969 22446.0 179.059692 35514.0 181.039078 12324.0 181.075455 17256.0 182.060333 7329.0 183.055328 27131.0 185.034164 316728.0 185.071045 15457.0 186.055038 82029.0 187.04982 179342.0 195.055206 7669.0 196.062332 5781.0 197.034866 95354.0 197.070465 273261.0 198.055252 37584.0 199.049667 62992.0 200.057205 4400.0 202.050156 14256.0 203.057419 29840.0 204.06514 371525.0 207.054443 32254.0 208.040329 5938.0 208.062546 4367.0 209.070099 7848.0 211.049301 26732.0 212.057098 13014.0 213.029785 6189.0 213.065445 122313.0 214.050064 5624.0 215.044373 25152.0 215.081253 4075.0 216.065704 14098.0 220.023453 61415.0 223.050583 5548.0 224.057343 12881.0 225.040451 6755.0 225.06517 200350.0 226.049805 28938.0 226.07164 4026.0 228.064499 4181.0 232.059906 1856845.0 233.067932 19881.0 235.049927 21158.0 237.066223 4482.0 238.033066 38692.0 239.041977 4424.0 241.059937 17135.0 243.039368 5637.0 243.075851 34463.0 244.059631 18976.0 252.053284 20295.0 253.059998 440437.0 254.044266 49697.0 256.059875 21151.0 270.06485 4402.0 271.070496 77668.0 272.054169 11642.0 273.087646 3960.0 281.055115 170824.0 282.036407 5547.0 298.058838 7737.0 299.065399 1406956.0 300.048004 4031.0 317.075867 555892.0 359.122681 2530974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118182 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C18H18N2O6/c1-9(2)24-18(23)14-13(10-4-3-5-20-7-10)16-15(26-17(14)19)12(22)6-11(8-21)25-16/h3-7,9,13,21H,8,19H2,1-2H3 INCHIAUX=QZSPYIDISPEVBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118182 SCANS=15747 65.998169 896007.0 66.745148 2907.0 73.95858 2376.0 83.013603 4038.0 84.008743 5694.0 85.029297 3152.0 104.291687 3413.0 126.056107 480137.0 128.781662 2919.0 133.931396 2874.0 141.019333 30895.0 143.061401 10062.0 162.984955 2548.0 169.041214 3065.0 175.488602 2544.0 224.861237 5894.0 229.098511 2464.0 240.855743 2483.0 263.792023 2378.0 268.850006 4059.0 297.053558 3565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118183 PEPMASS=381.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C18H18N2O6/c1-9(2)24-18(23)14-13(10-4-3-5-20-7-10)16-15(26-17(14)19)12(22)6-11(8-21)25-16/h3-7,9,13,21H,8,19H2,1-2H3 INCHIAUX=QZSPYIDISPEVBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118183 SCANS=15748 50.495899 1980.0 72.073174 2194.0 73.95446 3752.0 82.497749 2736.0 104.287369 2445.0 112.249092 2255.0 220.568192 2646.0 224.678528 2517.0 321.046478 31384.0 381.104706 63710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118184 PEPMASS=403.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C18H18N2O6/c1-9(2)24-18(23)14-13(10-4-3-5-20-7-10)16-15(26-17(14)19)12(22)6-11(8-21)25-16/h3-7,9,13,21H,8,19H2,1-2H3 INCHIAUX=QZSPYIDISPEVBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118184 SCANS=15749 65.998268 21638.0 66.128288 2277.0 66.745087 2156.0 77.751556 2701.0 86.464607 2302.0 89.283073 2478.0 92.382912 3468.0 104.287788 2890.0 126.056129 23221.0 303.425446 2151.0 318.358429 2536.0 375.402924 2722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118185 PEPMASS=344.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TETRAHYDROPAPAVERINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC INCHI=InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3 INCHIAUX=YXWQTVWJNHKSCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118185 SCANS=15750 55.018311 4511.0 65.038986 18914.0 66.04686 17689.0 67.054764 8012.0 77.039284 4589.0 78.046669 7903.0 79.054466 67919.0 80.062286 37400.0 91.054314 177629.0 92.061996 5268.0 93.07016 10127.0 94.041977 4914.0 95.04911 16486.0 103.054199 73066.0 104.062157 7824.0 104.285172 4073.0 105.033623 18601.0 105.069817 93790.0 106.041183 25798.0 107.049026 473404.0 108.056778 187110.0 109.064697 21360.0 115.054001 75797.0 116.061752 56164.0 117.069908 30460.0 118.041298 28253.0 119.049171 27741.0 120.056763 8258.0 121.06459 151622.0 121.074303 5423.0 123.079979 9468.0 124.052292 35324.0 128.061798 129355.0 129.069656 170919.0 130.077179 9374.0 131.049011 125022.0 131.085602 40459.0 133.064484 60691.0 134.060379 9882.0 134.072372 42292.0 135.043915 172971.0 135.079987 25729.0 136.051804 288651.0 137.059479 28781.0 139.075302 42388.0 142.041138 9307.0 143.049057 171840.0 144.056763 280304.0 145.064514 255320.0 146.059937 14586.0 146.072388 131278.0 147.068283 5991.0 147.079742 40144.0 148.052628 17366.0 148.075439 328514.0 149.060287 16187.0 149.084778 4728.0 150.053513 7234.0 150.067352 241865.0 151.075211 5159024.0 155.048309 6552.0 155.060806 17603.0 156.056381 25654.0 157.064056 19248.0 157.076355 22225.0 158.072479 1623995.0 159.043915 308825.0 159.065582 9019.0 159.069901 11138.0 159.08017 280553.0 160.051727 8445.0 160.074966 62341.0 160.088058 8018.0 161.059799 19183.0 161.083405 38702.0 161.096313 17737.0 162.055222 22212.0 162.091736 8405.0 163.062592 99010.0 163.07518 18423.0 164.08255 7541.0 165.090744 385907.0 173.059311 25240.0 174.067474 1546089.0 175.075577 60641.0 175.098755 23194.0 176.070221 756297.0 177.077957 656157.0 178.086334 17426.0 180.705078 5660.0 188.082779 8198.0 189.090775 1720613.0 191.414459 5754.0 192.101578 10399124.0 194.072342 6006.0 202.078308 4338.0 203.085846 7133.0 205.064621 17679.0 206.07428 4843.0 206.117157 9830.0 208.088165 5874.0 209.096954 20976.0 219.080002 8102.0 220.088425 18453.0 221.095871 50270.0 222.105194 7811.0 223.075043 6983.0 224.082489 19012.0 225.092422 14035.0 226.09993 6876.0 233.059464 26403.0 233.094757 8537.0 234.10437 15973.0 235.110611 5939.0 237.089874 37098.0 238.097687 64385.0 239.106018 7728.0 248.083328 8523.0 249.090042 68065.0 250.09877 36525.0 251.071762 5366.0 251.105179 34982.0 252.114868 35585.0 253.08847 7489.0 253.12117 82432.0 254.092163 15858.0 255.101776 8324.0 263.107727 7738.0 264.115692 32828.0 265.08551 30467.0 265.121735 88558.0 266.091705 34724.0 267.100647 19241.0 268.109619 25872.0 269.083801 5800.0 269.115173 51328.0 279.098694 8562.0 280.108612 7695.0 281.116425 496593.0 282.086395 7806.0 283.096649 4945.0 283.129181 4679.0 294.124268 5712.0 295.132416 58747.0 296.139893 297382.0 297.111206 199593.0 298.1203 5933.0 312.134216 134022.0 327.158203 1565494.0 344.184753 2663268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118186 PEPMASS=366.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TETRAHYDROPAPAVERINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC INCHI=InChI=1S/C20H25NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-6,10-12,16,21H,7-9H2,1-4H3 INCHIAUX=YXWQTVWJNHKSCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118186 SCANS=15751 73.953438 2786.0 89.675407 2276.0 104.28405 2763.0 118.019974 2438.0 175.072998 13368.0 185.043716 3004.0 190.522827 2343.0 200.068192 46971.0 214.083969 4824.0 281.105682 2349.0 366.167175 904585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118187 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118187 SCANS=15752 62.285011 263161.0 72.431976 269269.0 82.404327 316236.0 87.267143 260543.0 104.049698 608557.0 132.044434 50137964.0 160.039276 1843165.0 178.04982 200874576.0 206.044708 97790264.0 215.959183 270873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118188 PEPMASS=204.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118188 SCANS=15753 66.75679 193582.0 82.303452 120712.0 82.4132 163798.0 85.576714 124211.0 88.382027 168046.0 91.018913 243927.0 99.136528 122084.0 104.050102 174580.0 104.308807 145023.0 108.039413 147941.0 116.050369 26367720.0 117.034523 229298.0 118.029358 322546.0 120.590347 132991.0 123.323311 130400.0 131.037201 525464.0 132.04512 2732866.0 136.236221 176546.0 159.032349 3103123.0 160.040146 114705888.0 175.027603 239006.0 204.029984 17589734.0 208.808609 739983.0 211.550812 133298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118189 PEPMASS=409.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118189 SCANS=15754 62.50914 2282.0 70.882011 2580.0 82.408096 2675.0 104.300697 3534.0 116.050484 12143.0 129.32077 2356.0 136.222931 2953.0 137.618683 2346.0 160.040421 77172.0 204.030441 45355.0 290.262848 2494.0 300.77951 2417.0 322.909668 2484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118190 PEPMASS=334.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-bromophenyl)-6-chlorochromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(Br)cc2)oc2ccc(Cl)cc12 INCHI=InChI=1S/C15H8BrClO2/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8H INCHIAUX=OKFJOQWIJPOHNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118190 SCANS=15755 50.015652 65038.0 51.023472 91773.0 52.603989 3704.0 53.151989 4210.0 55.018391 10236.0 60.984482 4563.0 62.963669 5764.0 68.997459 42655.0 71.087341 4201.0 72.984421 9042.0 73.943314 5408.0 74.779846 3769.0 75.023193 54042.0 79.01799 52365.0 86.963608 5297.0 86.999847 374190.0 88.979111 5968.0 92.363373 5040.0 93.033783 7375.0 94.04097 4618.0 97.217773 4661.0 98.036362 5527.0 98.99968 360683.0 102.046463 348563.0 103.262558 4139.0 110.999863 21679.0 111.044006 23434.0 113.986351 4146.0 114.99482 30891.0 125.986778 6237.0 126.994583 525425.0 129.010162 497778.0 129.021606 5747.0 136.192627 5299.0 138.03157 6381.0 138.994324 9706.0 139.005875 195396.0 145.005142 135804.0 154.989426 1515994.0 165.069946 518265.0 168.022339 4538.0 168.055954 9085.0 171.992325 42916.0 173.000015 652400.0 176.061478 36515.0 177.068802 34475.0 179.956894 25690.0 180.964737 1397150.0 182.943939 213253.0 192.057144 45121.0 193.065079 158047.0 195.951523 18582.0 197.059464 7465.0 199.031219 30765.0 200.039124 52352.0 206.944061 851649.0 212.038864 336541.0 212.056198 4778.0 214.018204 9819.0 215.026566 35351.0 220.051605 53450.0 221.059692 201818.0 221.991577 7842.0 227.024872 16225.0 228.033478 1402376.0 239.026627 49851.0 242.980682 59045.0 255.020203 358001.0 255.988297 48599.0 256.028259 322651.0 270.973602 19875.0 271.983002 453604.0 272.019501 15030.0 278.95694 167318.0 288.018066 1043494.0 292.934998 5632.0 298.970245 45496.0 299.976715 148925.0 306.948517 7123.0 333.367462 21847.0 333.939667 17567.0 334.946442 22825208.0 336.535645 24885.0 437.891205 6254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118191 PEPMASS=334.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-bromophenyl)-6-chlorochromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(Br)cc2)oc2ccc(Cl)cc12 INCHI=InChI=1S/C15H8BrClO2/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8H INCHIAUX=OKFJOQWIJPOHNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118191 SCANS=15756 50.015659 4036.0 51.023472 47998.0 55.018181 4015.0 63.412609 2956.0 66.976822 3208.0 67.533546 3181.0 68.997429 13056.0 75.023354 11099.0 79.018028 13745.0 83.274132 2990.0 84.959846 12639.0 86.999863 93938.0 98.99968 94473.0 102.046463 83619.0 110.581734 3366.0 110.999649 5095.0 114.994568 5045.0 126.994507 155634.0 129.010178 135540.0 139.005798 55156.0 145.004837 35991.0 145.601425 3331.0 154.989395 394091.0 163.194016 3240.0 165.069946 150622.0 171.991745 13282.0 172.999908 170672.0 176.06073 11753.0 177.069962 6458.0 180.964706 386717.0 182.943878 59584.0 185.386902 3494.0 192.05687 7537.0 193.065323 35920.0 199.030746 3998.0 200.039169 19446.0 206.943939 234314.0 212.038742 98201.0 213.708557 3417.0 215.026657 5560.0 220.051117 7544.0 221.05954 47675.0 221.991913 4663.0 227.024689 3526.0 228.033539 400762.0 239.025146 14899.0 242.980164 13049.0 255.02034 100281.0 255.990128 9161.0 256.028442 94043.0 256.790161 3255.0 271.983185 143825.0 278.956665 56755.0 288.018127 280428.0 298.969086 11098.0 299.977631 41206.0 306.953674 4060.0 333.366333 4619.0 334.946564 6998252.0 336.533203 6879.0 445.266907 3811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118192 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 8-methoxy(1,2,3,4-tetrahydroquinolyl) ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCCc3cccc(OC)c32)c1 INCHI=InChI=1S/C19H21NO4/c1-22-15-10-14(11-16(12-15)23-2)19(21)20-9-5-7-13-6-4-8-17(24-3)18(13)20/h4,6,8,10-12H,5,7,9H2,1-3H3 INCHIAUX=XDZOCYYGFXEJLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118192 SCANS=15757 51.023392 4159.0 53.039101 66150.0 55.01825 4282.0 58.366638 2920.0 63.634159 2999.0 65.038811 5088.0 66.046631 13642.0 68.025963 24668.0 68.997498 3399.0 69.033852 4891.0 73.971237 2913.0 77.038727 17358.0 79.018013 25900.0 79.054482 93701.0 79.274208 2695.0 81.033813 10932.0 81.07016 20411.0 83.049332 3451.0 92.025803 28777.0 92.396637 3406.0 92.402657 3335.0 93.03376 5414.0 94.041473 49688.0 95.049271 29151.0 96.020439 5238.0 98.036186 4664.0 98.983963 6602.0 104.093826 3336.0 104.311096 3638.0 105.033287 11486.0 105.044746 5947.0 107.01284 29317.0 107.048943 22236.0 109.064751 132379.0 111.044083 5236.0 122.03614 855929.0 125.059639 187925.0 125.067879 2912.0 125.07045 3645.0 130.064972 3888.0 135.044556 4256.0 135.055084 51190.0 136.247375 3688.0 137.059494 39604.0 148.075333 4339.0 150.031464 5876.0 155.070114 1692455.0 157.074539 2955.0 162.091049 44506.0 165.05452 3430344.0 178.086227 26151.0 190.084991 3686.0 234.870209 3105.0 263.640167 3093.0 277.069 3428.0 328.153687 339448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118193 PEPMASS=350.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 8-methoxy(1,2,3,4-tetrahydroquinolyl) ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCCc3cccc(OC)c32)c1 INCHI=InChI=1S/C19H21NO4/c1-22-15-10-14(11-16(12-15)23-2)19(21)20-9-5-7-13-6-4-8-17(24-3)18(13)20/h4,6,8,10-12H,5,7,9H2,1-3H3 INCHIAUX=XDZOCYYGFXEJLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118193 SCANS=15758 63.613079 2782.0 73.976219 2577.0 75.888428 2264.0 81.573692 2826.0 82.552803 2358.0 88.112419 2345.0 96.140953 2728.0 103.44104 2451.0 105.99157 2842.0 149.963135 2691.0 170.057098 3925.0 177.898941 2961.0 198.605453 2493.0 204.379913 2990.0 210.21077 2716.0 257.216858 2656.0 350.135773 2218405.0 368.145203 5027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118194 PEPMASS=337.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]carbonylamino}acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2nc(C(=O)NCC(=O)O)nc2-c2ccccc2)cc1 INCHI=InChI=1S/C18H16N4O3/c1-12-7-9-14(10-8-12)22-17(13-5-3-2-4-6-13)20-16(21-22)18(25)19-11-15(23)24/h2-10H,11H2,1H3,(H,19,25)(H,23,24) INCHIAUX=LSQQSQMJIVFSQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118194 SCANS=15759 53.002609 4331.0 53.039162 33097.0 55.018318 34747.0 55.054459 3564.0 65.038933 261397.0 66.731773 3640.0 67.054588 142599.0 73.942558 3889.0 75.728813 3056.0 77.039017 13505.0 79.054443 266401.0 81.033478 8332.0 86.454117 3453.0 89.038696 6262.0 91.05426 375286.0 92.36335 4233.0 94.040939 4311.0 95.049187 66010.0 96.044456 6345.0 103.05407 134555.0 104.049316 164118.0 105.044609 13217.0 107.048981 127428.0 108.020157 3789.0 109.064682 223641.0 109.073112 7885.0 116.049133 13552.0 116.285789 3840.0 119.06028 356865.0 125.059723 4640.0 129.044601 317573.0 131.060226 3198508.0 132.044403 3911.0 144.044296 7380.0 159.055206 104016.0 194.095169 46709.0 234.101547 20317.0 236.095795 4737.0 261.112518 6098.0 262.095673 37196.0 275.127991 6470.0 280.107452 4518299.0 282.113098 4587.0 284.38797 3753.0 291.123199 341928.0 319.118591 17907.0 337.128632 3683819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118195 PEPMASS=335.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]carbonylamino}acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2nc(C(=O)NCC(=O)O)nc2-c2ccccc2)cc1 INCHI=InChI=1S/C18H16N4O3/c1-12-7-9-14(10-8-12)22-17(13-5-3-2-4-6-13)20-16(21-22)18(25)19-11-15(23)24/h2-10H,11H2,1H3,(H,19,25)(H,23,24) INCHIAUX=LSQQSQMJIVFSQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118195 SCANS=15760 54.077881 2206.0 66.009308 3622.0 75.576302 2647.0 100.004097 50528.0 100.019623 2297.0 102.034599 2968.0 103.820183 2528.0 104.291107 3046.0 106.066177 54757.0 127.030228 3023.0 130.053894 2912.0 131.061447 296895.0 209.108749 4188.0 232.087677 4995.0 234.103622 348233.0 266.987396 2590.0 335.114929 479922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118196 PEPMASS=359.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]carbonylamino}acetic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2nc(C(=O)NCC(=O)O)nc2-c2ccccc2)cc1 INCHI=InChI=1S/C18H16N4O3/c1-12-7-9-14(10-8-12)22-17(13-5-3-2-4-6-13)20-16(21-22)18(25)19-11-15(23)24/h2-10H,11H2,1H3,(H,19,25)(H,23,24) INCHIAUX=LSQQSQMJIVFSQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118196 SCANS=15761 54.7477 2706.0 79.410393 2419.0 90.380211 2362.0 155.058228 2406.0 157.961594 2514.0 194.096085 49268.0 213.089493 2609.0 229.020401 2912.0 247.488388 2435.0 258.099701 78684.0 302.090515 14531.0 359.110596 1582226.0 377.120209 4838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118197 PEPMASS=671.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[1-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]carbonylamino}acetic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2nc(C(=O)NCC(=O)O)nc2-c2ccccc2)cc1 INCHI=InChI=1S/C18H16N4O3/c1-12-7-9-14(10-8-12)22-17(13-5-3-2-4-6-13)20-16(21-22)18(25)19-11-15(23)24/h2-10H,11H2,1H3,(H,19,25)(H,23,24) INCHIAUX=LSQQSQMJIVFSQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118197 SCANS=15762 56.172371 2822.0 67.617752 2993.0 73.526176 3250.0 73.958443 4380.0 100.003578 26154.0 103.61982 2973.0 104.291397 4638.0 106.065811 38705.0 114.215942 3304.0 118.306763 2996.0 118.659859 3088.0 131.061172 193604.0 163.533356 4250.0 209.07341 11555.0 209.109177 4090.0 232.089615 3846.0 234.103348 309806.0 272.746124 3246.0 291.749634 3081.0 292.71756 3630.0 322.876495 3164.0 335.114838 1067339.0 365.820709 3312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118198 PEPMASS=243.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-heptylhexanedioic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) INCHIAUX=BXXCVHNCCFZMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118198 SCANS=15763 59.013309 65135.0 69.034561 38379.0 71.013443 49714.0 79.949028 27181.0 80.026558 2541059.0 80.132027 26497.0 81.029457 38058.0 81.034393 857060.0 82.401527 32529.0 83.050056 4276561.0 87.295929 33704.0 92.381592 41946.0 93.034248 31345.0 95.050087 638433.0 127.112213 115133.0 139.111969 56326.0 141.127335 44606.0 153.128052 431617.0 157.122955 66380.0 157.980438 26567.0 161.133682 314565.0 174.955109 42345.0 177.128281 121388.0 179.144135 24711582.0 181.159714 35000368.0 193.12323 130531.0 195.139008 59351.0 199.170319 13236507.0 212.345901 47657.0 225.150009 391829.0 243.160233 62189436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118199 PEPMASS=227.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-heptylhexanedioic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) INCHIAUX=BXXCVHNCCFZMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118199 SCANS=15764 52.910679 2026.0 53.00248 2499.0 53.039268 3626.0 53.962059 2079.0 55.018162 3027.0 55.05476 94245.0 55.0578 3629.0 57.034111 3430.0 57.070412 42428.0 64.368057 2339.0 67.05455 19566.0 69.070282 73448.0 71.049423 3316.0 71.086037 16722.0 73.065063 3337.0 79.054512 24577.0 81.070137 60530.0 82.387779 2849.0 83.049454 4369.0 83.08577 73504.0 85.065102 4434.0 85.101379 3961.0 85.613037 2224.0 90.9767 17718.0 93.07003 40179.0 95.085663 32942.0 97.06501 23096.0 97.101242 45655.0 99.080933 2322.0 101.060226 3422.0 107.085487 40954.0 109.101173 8396.0 111.080101 17630.0 111.116638 2843.0 114.457222 2134.0 115.075233 4212.0 118.636597 2989.0 121.101097 33366.0 123.116837 4974.0 125.095657 16179.0 129.09166 2844.0 133.310699 2220.0 135.116852 8388.0 139.112259 3442.0 143.587692 2036.0 163.148056 89512.0 163.163605 2840.0 181.158646 43374.0 199.82547 2236.0 201.866745 2043.0 227.162323 2528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118200 PEPMASS=289.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-heptylhexanedioic acid CollisionEnergy:205060 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) INCHIAUX=BXXCVHNCCFZMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118200 SCANS=15765 62.982159 22870.0 62.98521 1979.0 90.976959 4857.0 104.276016 3679.0 120.484261 2301.0 168.293076 2341.0 220.933334 3050.0 271.12619 3497.0 289.138153 671435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118201 PEPMASS=487.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-heptylhexanedioic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17) INCHIAUX=BXXCVHNCCFZMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118201 SCANS=15766 60.540852 2450.0 64.028328 2261.0 66.745377 3011.0 73.955177 3208.0 90.086731 2489.0 92.382538 2664.0 92.853111 2687.0 104.289917 2724.0 159.406326 2767.0 179.143982 12474.0 181.160004 33958.0 184.082108 2823.0 199.170441 13812.0 243.160797 73267.0 278.335083 2517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118202 PEPMASS=476.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 INCHI=InChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24,29H,5,8-9,13H2,1H3 INCHIAUX=FHJGOSHIILEXPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118202 SCANS=15767 59.587238 3714.0 65.03894 49410.0 66.750053 4358.0 82.065681 3722.0 91.054291 1050334.0 92.386909 4463.0 98.999908 5115.0 117.057289 5911.0 130.06517 22078.0 131.072845 3279.0 131.998062 3334.0 132.080719 30158.0 133.052292 4059.0 133.066269 3333.0 143.073273 4619.0 144.080902 19970.0 150.091293 17548.0 154.989136 341739.0 156.080551 3987.0 157.088882 24004.0 158.060532 4838.0 158.096069 93431.0 160.075439 36912.0 161.083572 8227.0 168.081009 18290.0 172.075134 8441.0 173.083359 3665.0 175.098984 19834.0 176.070389 28760.0 178.085815 16070.0 178.989044 4336.0 181.004608 42756.0 184.075546 24950.0 185.082947 7771.0 186.090988 503099.0 188.070496 76831.0 193.073471 35419.0 196.07518 14172.0 200.070084 15095.0 201.077621 17921.0 205.00473 5680.0 205.072891 37534.0 206.080627 5274.0 208.060043 6296.0 211.015564 5222.0 212.07016 67352.0 214.085861 753875.0 218.080414 5894.0 221.083588 5569.0 224.994446 284237.0 230.081116 18244.0 231.08757 5393.0 240.064865 185682.0 249.078156 6342.0 250.122543 3967.0 252.137863 48539.0 257.061188 4811.0 258.075439 52675.0 259.096161 4602.0 260.105713 4966.0 268.052704 13567.0 270.031311 6848.0 270.065796 4473.0 276.068604 3775.0 276.101501 15763.0 277.073456 12152.0 277.109314 16963.0 284.046844 63400.0 285.055145 82990.0 294.067535 20842.0 295.043365 4400.0 295.079041 4525.0 296.049408 32679.0 296.087463 13238.0 296.127319 272685.0 298.023529 7673.0 298.062225 210709.0 304.095459 33807.0 305.103455 22721.0 310.062714 8388.0 311.071136 5073.0 312.041138 59539.0 312.077515 399259.0 322.062439 61934.0 322.14389 4507.0 323.069366 5514.0 324.077667 51149.0 326.057373 22809.0 332.087555 4517.0 333.098145 24996.0 338.058624 4277.0 340.072784 513702.0 350.055786 44162.0 351.064056 15493.0 352.03717 4187.0 353.046661 5866.0 366.05191 5892.0 368.067535 3099074.0 384.061035 14074.0 432.132996 6017.0 458.115051 14305.0 476.125244 218268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118203 PEPMASS=474.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 INCHI=InChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24,29H,5,8-9,13H2,1H3 INCHIAUX=FHJGOSHIILEXPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118203 SCANS=15768 56.719879 3222.0 61.280701 2636.0 75.02343 10774.0 78.078087 3196.0 92.393707 2722.0 111.000504 89636.0 115.018723 20634.0 130.065598 4084.0 130.106369 3318.0 135.000656 37575.0 136.234131 3960.0 143.013641 455296.0 146.061508 4222.0 148.039948 4732.0 150.995132 18201.0 154.99054 18512.0 158.060959 20562.0 160.076584 3005.0 174.055588 14355.0 178.990387 1711320.0 223.883224 2817.0 235.048782 6721.0 294.113739 127030.0 354.162476 3034.0 366.052216 5261.0 384.982941 11902.0 428.970917 13181.0 454.037689 3316.0 474.110321 32500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118204 PEPMASS=498.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 INCHI=InChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24,29H,5,8-9,13H2,1H3 INCHIAUX=FHJGOSHIILEXPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118204 SCANS=15769 65.107452 2659.0 78.72728 3078.0 91.054283 67498.0 119.900513 2803.0 124.978493 2911.0 136.22966 3571.0 188.42804 2818.0 193.072113 4416.0 205.07074 7776.0 252.137833 19323.0 296.12735 21273.0 337.092285 5938.0 340.073029 16206.0 362.055878 4960.0 384.483856 2863.0 498.10675 1470089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118205 PEPMASS=510.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenylmethyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2=C(CCCC2=O)N1 INCHI=InChI=1S/C27H22ClNO5/c1-15-23(27(32)34-13-16-6-3-2-4-7-16)24(25-20(29-15)8-5-9-21(25)30)19-14-33-22-11-10-17(28)12-18(22)26(19)31/h2-4,6-7,10-12,14,24,29H,5,8-9,13H2,1H3 INCHIAUX=FHJGOSHIILEXPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118205 SCANS=15770 50.276939 2235.0 74.524384 2530.0 89.420631 2488.0 92.396492 3635.0 98.78064 2594.0 101.704857 2423.0 104.30365 2401.0 111.000504 16107.0 135.001038 3562.0 136.238419 3280.0 143.013412 63248.0 178.990112 241573.0 275.81604 2927.0 294.112946 25150.0 356.050079 5077.0 474.110321 36093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118206 PEPMASS=235.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxy-4-ethylcoumarin CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cc(=O)oc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C13H14O4/c1-4-8-5-13(14)17-10-7-12(16-3)11(15-2)6-9(8)10/h5-7H,4H2,1-3H3 INCHIAUX=KCNPGHAGVLUKKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118206 SCANS=15771 55.05492 4244.0 56.965221 15508.0 57.070431 4168.0 58.960869 63067.0 60.528919 3620.0 61.01104 3504.0 76.971489 3112.0 79.021309 3929.0 79.054367 4008.0 81.033867 12676.0 91.054329 68578.0 99.986763 27862.0 101.995987 3254.0 103.054283 4817.0 104.74173 3121.0 105.070007 12820.0 107.049309 24925.0 109.06443 3583.0 114.910744 3592.0 115.054207 26340.0 116.062157 14405.0 117.069588 36690.0 117.997787 20036.0 119.048973 4615.0 119.085243 23885.0 121.064613 51052.0 123.044411 5661.0 123.08049 4546.0 124.051727 7703.0 128.061951 12874.0 129.069504 48255.0 130.077545 6360.0 131.049332 23221.0 131.085632 4325.0 132.0569 30602.0 133.064682 36764.0 135.044159 4629.0 135.080124 6883.0 136.051605 82660.0 136.062622 4150.0 137.059525 14846.0 137.096985 5864.0 138.067429 80759.0 139.075333 20184.0 143.049637 5997.0 144.057129 17416.0 145.064697 121152.0 146.072632 46597.0 147.043884 4214.0 147.080322 157109.0 148.088425 38052.0 149.059631 24494.0 149.095535 4856.0 151.075287 626953.0 156.057007 4268.0 157.064606 13170.0 158.071854 6573.0 159.043488 7255.0 159.080475 46948.0 160.051636 16277.0 160.088226 210912.0 160.103455 6863.0 161.059555 106338.0 161.095428 4369.0 162.06749 27778.0 163.039764 6211.0 163.074997 22754.0 164.08284 126723.0 165.090973 27038.0 167.070328 19960.0 173.045334 4307.0 173.059937 47107.0 174.067505 73782.0 174.082718 4763.0 175.075363 91544.0 176.082977 244232.0 177.054047 31615.0 177.090012 5225.0 178.062592 43461.0 179.106491 447631.0 179.367294 3312.0 185.059906 14564.0 188.967392 6631.0 189.054199 14883.0 189.09021 5655.0 190.061203 4331.0 191.034027 46406.0 191.070068 551266.0 192.042496 3683.0 192.078217 31620.0 193.049332 21236.0 193.08606 17456.0 194.04213 22639.0 201.055435 11458.0 202.061951 40067.0 203.068832 7765.0 204.078003 13456.0 205.027145 3888.0 205.030853 3222.0 205.049362 168913.0 206.057129 185003.0 206.978577 5883.0 207.101379 80801.0 211.984299 4340.0 215.039368 5721.0 217.049438 15560.0 219.065033 1222431.0 220.072769 731457.0 224.043991 18901.0 229.993439 6117.0 234.088913 15777.0 234.166611 4986.0 235.096176 6846059.0 236.031982 5294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118207 PEPMASS=257.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxy-4-ethylcoumarin CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cc(=O)oc2cc(OC)c(OC)cc12 INCHI=InChI=1S/C13H14O4/c1-4-8-5-13(14)17-10-7-12(16-3)11(15-2)6-9(8)10/h5-7H,4H2,1-3H3 INCHIAUX=KCNPGHAGVLUKKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118207 SCANS=15772 53.7033 2100.0 56.96521 9163.0 79.021172 3374.0 81.069847 2969.0 82.383789 2026.0 84.959602 4794.0 90.948082 2487.0 95.085533 3715.0 105.917847 2240.0 136.95192 2306.0 149.286209 2304.0 183.102829 2602.0 189.105408 2618.0 198.110016 4461.0 207.113907 23267.0 237.11554 57879.0 257.078125 363050.0 257.629974 3464.0 275.088867 13007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118208 PEPMASS=317.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1 INCHI=InChI=1S/C20H16N2O2/c1-13-3-5-14(6-4-13)17-11-19(22-20(23)18(17)12-21)15-7-9-16(24-2)10-8-15/h3-11H,1-2H3,(H,22,23) INCHIAUX=JJIQOEMQWRVGMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118208 SCANS=15773 53.039101 3747.0 56.310299 3438.0 61.039631 3032.0 66.739853 2855.0 71.463516 2825.0 81.879021 2775.0 91.054604 10479.0 92.374252 3328.0 104.656822 3066.0 117.069603 4287.0 121.064697 5023.0 129.069794 16032.0 132.63797 3690.0 133.052246 17748.0 134.059937 33118.0 135.043854 13771.0 142.064484 3014.0 154.065247 30567.0 156.080933 17055.0 181.075943 7089.0 184.075424 60894.0 189.438599 3031.0 204.093658 3946.0 209.07074 186434.0 214.064514 3256.0 215.085281 6527.0 227.07666 5737.0 228.080872 4923.0 229.08931 22608.0 230.096161 15601.0 231.106247 49239.0 232.088821 7412.0 236.106216 4848.0 240.080627 26529.0 241.088013 15751.0 242.094879 5359.0 243.10408 4882.0 244.076309 7303.0 244.109451 3974.0 245.108368 40535.0 246.090439 7633.0 246.115219 52129.0 247.098145 54185.0 248.093933 260431.0 252.066406 10998.0 253.076813 5428.0 254.096603 4620.0 255.091293 63951.0 256.09906 1075872.0 257.082611 101296.0 257.106323 7152.0 258.090393 13648.0 259.084747 58939.0 266.08252 6212.0 267.091339 25798.0 268.099213 29470.0 269.070618 27158.0 269.106689 21255.0 270.088196 3924.0 272.106812 67198.0 273.101166 96570.0 274.109528 1925997.0 275.093353 7449.0 283.086792 30636.0 284.093781 291081.0 285.10202 14220.0 287.080688 24205.0 290.116699 5246.0 298.111023 10920.0 299.117279 296819.0 301.096649 82326.0 302.10434 488053.0 316.119293 18684.0 317.127808 3867388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118209 PEPMASS=315.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1 INCHI=InChI=1S/C20H16N2O2/c1-13-3-5-14(6-4-13)17-11-19(22-20(23)18(17)12-21)15-7-9-16(24-2)10-8-15/h3-11H,1-2H3,(H,22,23) INCHIAUX=JJIQOEMQWRVGMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118209 SCANS=15774 55.588928 2618.0 61.580299 2635.0 68.995377 12214.0 112.985268 6252.0 118.671638 3592.0 128.121399 2666.0 130.992355 12348.0 136.985428 4024.0 169.864182 2967.0 178.947296 3815.0 207.225983 2598.0 208.323944 3174.0 212.145081 3410.0 228.986984 3333.0 244.101639 35604.0 257.086334 3416.0 258.092987 5589.0 271.088226 70489.0 272.095947 617255.0 273.074707 3722.0 294.981445 3568.0 299.042694 5076.0 299.082947 261761.0 300.090881 2653937.0 314.972717 66246.0 315.114563 1881522.0 433.613647 3459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118210 PEPMASS=339.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1 INCHI=InChI=1S/C20H16N2O2/c1-13-3-5-14(6-4-13)17-11-19(22-20(23)18(17)12-21)15-7-9-16(24-2)10-8-15/h3-11H,1-2H3,(H,22,23) INCHIAUX=JJIQOEMQWRVGMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118210 SCANS=15775 73.951401 2583.0 73.974091 2173.0 77.015266 2332.0 104.2854 2539.0 136.21199 2458.0 157.976898 2669.0 309.89035 2491.0 324.085358 5055.0 339.110046 1865955.0 357.120789 5529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118211 PEPMASS=333.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H11FN2O3/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)25-17-12-3-1-2-4-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=IYVVHOGHQZNQAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118211 SCANS=15776 64.006302 98894.0 64.876846 63484.0 64.880074 22631.0 64.939941 27750.0 64.977631 267544.0 65.014107 112657296.0 65.048576 141939.0 65.053047 138249.0 65.148613 26561.0 65.15213 108408.0 65.191307 21674.0 65.706367 25017.0 92.400063 32899.0 104.311333 28317.0 136.242142 25807.0 140.804382 22703.0 209.802505 37396.0 222.408768 22656.0 333.067871 950370.0 333.542114 23357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118212 PEPMASS=335.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H11FN2O3/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)25-17-12-3-1-2-4-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=IYVVHOGHQZNQAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118212 SCANS=15777 53.039021 10644.0 53.630692 2434.0 55.018478 3168.0 55.02491 2401.0 64.018562 2803.0 65.038857 4739.0 66.752411 2904.0 67.029587 3592.0 76.100853 2725.0 89.038567 4093.0 93.033417 6424.0 95.049377 23955.0 95.48996 2641.0 111.044182 4060.0 118.677094 3379.0 119.023903 25070.0 121.028374 623348.0 128.049484 3308.0 140.049423 95373.0 145.003036 6843.0 149.039902 18638.0 152.049271 23421.0 153.069702 52977.0 155.060699 14305.0 156.044281 26248.0 162.054886 22520.0 163.013687 29696.0 165.069962 3297.0 168.044464 20793.0 173.076096 36855.0 181.024323 16245.0 183.055435 5024.0 184.038681 22892.0 185.075363 4490.0 185.429382 3737.0 188.050674 3528.0 191.0336 60576.0 195.054276 13984.0 196.038956 15457.0 201.07106 91560.0 211.049728 22637.0 212.033859 27322.0 220.06842 6446.0 221.075546 14482.0 239.044861 2438480.0 240.051727 3652.0 241.065292 18027.0 249.053223 22137.0 251.051285 5201.0 259.050568 17470.0 266.061218 6143.0 269.060425 181925.0 292.073883 11073.0 308.071442 5930.0 335.081573 138656.0 335.178589 5260.0 335.218292 5824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118213 PEPMASS=369.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H11FN2O3/c20-11-7-5-10(6-8-11)15-13(9-21)18(22)25-17-12-3-1-2-4-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=IYVVHOGHQZNQAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118213 SCANS=15778 57.975239 18831.0 65.014153 246044.0 82.381104 2117.0 92.995743 3342.0 104.301758 2576.0 136.931961 5519.0 146.96106 2985.0 164.927521 11090.0 174.957764 3274.0 192.988724 4399.0 209.716415 8973.0 216.990082 12158.0 232.914413 4792.0 236.133774 2774.0 254.986771 5622.0 257.250946 2361.0 282.981445 10625.0 304.983673 9741.0 305.055878 49945.0 328.982544 4213.0 333.068512 8701.0 348.976868 3941.0 368.975677 41079.0 369.026855 3670.0 369.227722 9118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118214 PEPMASS=602.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[N-benzylcarbamoyl]pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=NCc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-25(41)44-31-15-16-37(6)30(34(31,2)3)14-17-39(8)32(37)29(42)22-27-28-23-36(5,19-18-35(28,4)20-21-38(27,39)7)33(43)40-24-26-12-10-9-11-13-26/h9-13,22,28,30-32H,14-21,23-24H2,1-8H3,(H,40,43) INCHIAUX=CRTUOWVHFUZSPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118214 SCANS=15779 53.039021 4580.0 55.054722 18368.0 57.070332 5830.0 60.529961 3398.0 65.039078 12868.0 67.054642 29986.0 69.070282 32946.0 78.434723 2969.0 79.054657 23234.0 81.065086 4123.0 81.070229 117135.0 83.049461 32035.0 83.085632 17488.0 85.833153 3806.0 87.588463 3878.0 91.054443 332047.0 92.365768 3438.0 93.069977 69417.0 95.049133 6910.0 95.08567 141127.0 97.064842 6169.0 97.101181 6212.0 104.268547 2746.0 105.069946 83256.0 107.085617 118308.0 109.064751 7606.0 109.101341 63344.0 115.835289 3431.0 117.070053 5552.0 118.087334 3731.0 119.076508 5970.0 119.085632 157945.0 119.095207 5515.0 121.064796 6806.0 121.101196 97902.0 123.080627 13039.0 123.117073 41410.0 129.995895 3520.0 131.085373 18834.0 133.101242 107246.0 135.080627 24783.0 135.116882 68449.0 137.132446 7758.0 142.078293 4000.0 143.085938 5782.0 145.101212 28563.0 147.080276 5533.0 147.116837 74649.0 149.09613 48035.0 149.132584 6882.0 157.100952 23950.0 159.116684 34615.0 161.096313 17757.0 161.132263 38260.0 163.112152 7021.0 163.148315 3765.0 169.10173 3954.0 171.117416 6212.0 173.132446 36972.0 175.112381 14655.0 175.148163 76856.0 177.164185 16084.0 183.117523 7126.0 185.132294 5966.0 187.147675 12921.0 189.127899 6497.0 189.163544 144463.0 191.179718 22753.0 197.132111 12826.0 199.148453 21876.0 201.16423 5605.0 208.336075 4282.0 208.356384 12033.0 211.147705 5513.0 213.163559 4857.0 215.142899 13617.0 215.180008 4383.0 217.158813 42732.0 239.178757 3536.0 253.195267 5258.0 267.21048 3588.0 271.206421 5682.0 277.180969 5708.0 324.231445 37221.0 326.248657 4338.0 467.35257 49454.0 542.396851 14883.0 602.420227 966133.0 610.77594 3486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118215 PEPMASS=624.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[N-benzylcarbamoyl]pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=NCc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-25(41)44-31-15-16-37(6)30(34(31,2)3)14-17-39(8)32(37)29(42)22-27-28-23-36(5,19-18-35(28,4)20-21-38(27,39)7)33(43)40-24-26-12-10-9-11-13-26/h9-13,22,28,30-32H,14-21,23-24H2,1-8H3,(H,40,43) INCHIAUX=CRTUOWVHFUZSPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118215 SCANS=15780 90.976471 17413.0 91.053978 11177.0 92.366623 3324.0 95.085541 15174.0 97.427711 2785.0 105.069878 3778.0 107.08519 6424.0 119.085823 10191.0 121.101196 7229.0 123.11644 3574.0 145.100571 4837.0 158.96344 5227.0 159.116104 4547.0 179.042496 3293.0 189.164078 12292.0 212.584869 4951.0 216.922714 5418.0 217.155579 3135.0 226.950821 7592.0 352.896881 6416.0 379.276672 2869.0 392.818573 3016.0 435.308044 3223.0 564.380859 50833.0 624.402039 1546945.0 642.411804 67987.0 665.428284 94078.0 684.460999 7440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118216 PEPMASS=646.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-[N-benzylcarbamoyl]pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=NCc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-25(41)44-31-15-16-37(6)30(34(31,2)3)14-17-39(8)32(37)29(42)22-27-28-23-36(5,19-18-35(28,4)20-21-38(27,39)7)33(43)40-24-26-12-10-9-11-13-26/h9-13,22,28,30-32H,14-21,23-24H2,1-8H3,(H,40,43) INCHIAUX=CRTUOWVHFUZSPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118216 SCANS=15781 92.378967 3982.0 102.956772 66536.0 104.28849 5222.0 112.985489 32348.0 169.574982 2857.0 238.834564 21199.0 238.93129 21297.0 248.960175 3109.0 294.411011 2996.0 306.822266 3771.0 306.91922 38101.0 374.906799 12759.0 442.89209 3432.0 540.388794 3333.0 600.407104 44121.0 649.46936 2948.0 1168.99292 3648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118217 PEPMASS=323.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,6-dimethyl-8-(morpholin-4-ylsulfonyl)hydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)N2CCOCC2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C15H18N2O4S/c1-10-7-12-11(2)9-14(18)16-15(12)13(8-10)22(19,20)17-3-5-21-6-4-17/h7-9H,3-6H2,1-2H3,(H,16,18) INCHIAUX=LIZLVLBJNYYYKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118217 SCANS=15782 56.050011 25065.0 56.560181 3726.0 57.05769 23717.0 58.06559 19056.0 66.734703 4350.0 70.065399 33077.0 77.963898 3117.0 83.944733 3458.0 85.554314 2675.0 86.060211 199328.0 86.0662 7269.0 87.067909 30386.0 88.07579 286294.0 91.054077 6963.0 92.36937 3496.0 103.05407 34924.0 115.054153 37446.0 116.049232 6041.0 116.062653 3793.0 117.069748 162761.0 118.639076 3879.0 120.080688 28046.0 128.061768 14532.0 129.057327 12880.0 129.069702 67401.0 130.064926 14987.0 130.076263 3710.0 132.044205 28664.0 132.080612 4381.0 136.330841 3394.0 142.064941 38428.0 143.072968 113329.0 144.080704 3999154.0 145.065201 23416.0 146.059921 4683.0 148.075974 14734.0 154.064941 37527.0 155.060394 5121.0 157.052002 101418.0 157.957336 3425.0 160.075607 169687.0 162.091064 12152.0 170.059143 7714.0 172.0755 1726774.0 173.08461 20159.0 174.067291 48831.0 174.091293 17621.0 175.062851 23311.0 176.070282 29491.0 187.062531 5651.0 188.055679 11183.0 188.070312 616640.0 190.085938 807203.0 192.04718 29445.0 200.081314 166858.0 213.102219 22340.0 220.042191 115910.0 236.037262 161905.0 238.05275 16265.0 247.326874 3932.0 254.047729 141847.0 323.105316 3691578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118218 PEPMASS=345.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,6-dimethyl-8-(morpholin-4-ylsulfonyl)hydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)N2CCOCC2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C15H18N2O4S/c1-10-7-12-11(2)9-14(18)16-15(12)13(8-10)22(19,20)17-3-5-21-6-4-17/h7-9H,3-6H2,1-2H3,(H,16,18) INCHIAUX=LIZLVLBJNYYYKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118218 SCANS=15783 54.658138 2914.0 73.939697 2650.0 81.033508 15190.0 82.036903 4154.0 103.842117 2300.0 104.266083 2622.0 116.869057 2567.0 153.876694 2616.0 217.657547 2768.0 253.556641 2578.0 287.708893 2861.0 345.087372 1484679.0 363.097931 79769.0 367.443237 2650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118219 PEPMASS=321.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,6-dimethyl-8-(morpholin-4-ylsulfonyl)hydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(S(=O)(=O)N2CCOCC2)c2nc(O)cc(C)c2c1 INCHI=InChI=1S/C15H18N2O4S/c1-10-7-12-11(2)9-14(18)16-15(12)13(8-10)22(19,20)17-3-5-21-6-4-17/h7-9H,3-6H2,1-2H3,(H,16,18) INCHIAUX=LIZLVLBJNYYYKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118219 SCANS=15784 50.997971 2471.0 64.666199 2081.0 101.867752 2151.0 116.928452 5648.0 132.045547 44277.0 146.061142 14910.0 146.960693 3459.0 160.040222 9917.0 172.076782 355475.0 174.055923 17046.0 186.091675 4087.0 187.063599 33189.0 188.053528 2565.0 188.072479 9602.0 216.989395 3509.0 227.118988 3807.0 236.03862 43065.0 252.032791 4614.0 277.065857 4548.0 321.091492 248996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118220 PEPMASS=344.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3-(1,3-dioxan-2-yl)phenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C3OCCCO3)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-16-8-7-13(12-17(16)23-2)18(21)20-15-6-3-5-14(11-15)19-24-9-4-10-25-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,21) INCHIAUX=TUCZCPOWNSCPMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118220 SCANS=15785 52.555679 2301.0 53.039139 21333.0 59.049412 12376.0 63.295052 2329.0 66.046463 3297.0 69.033783 2803.0 70.141808 2406.0 75.044197 2806.0 79.054459 34122.0 81.033737 4017.0 81.069862 4244.0 84.902611 2673.0 92.390427 2561.0 94.041473 12138.0 95.049057 5797.0 104.049294 3797.0 105.033363 24795.0 107.049271 18969.0 108.056999 4652.0 109.028221 28845.0 109.064827 18312.0 110.060013 3771.0 118.67112 3033.0 120.044113 42990.0 122.035873 15125.0 123.043648 4050.0 124.05175 320759.0 125.059937 3637.0 126.030983 14502.0 132.044281 153362.0 139.07515 134069.0 148.039078 47441.0 151.074844 6152.0 155.069717 24268.0 165.054443 1036344.0 211.863144 2682.0 236.590958 2906.0 238.086487 9787.0 239.092712 3251.0 254.080353 11676.0 269.105255 13886.0 270.111938 304765.0 286.106812 458679.0 344.14917 112979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118221 PEPMASS=366.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3-(1,3-dioxan-2-yl)phenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C3OCCCO3)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-16-8-7-13(12-17(16)23-2)18(21)20-15-6-3-5-14(11-15)19-24-9-4-10-25-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,21) INCHIAUX=TUCZCPOWNSCPMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118221 SCANS=15786 52.529129 2262.0 62.580891 2234.0 72.048149 2726.0 82.413513 2673.0 91.195549 2644.0 92.392776 3311.0 203.020172 2642.0 306.052795 2797.0 351.108459 3592.0 366.130585 3086920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118222 PEPMASS=378.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3-(1,3-dioxan-2-yl)phenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C3OCCCO3)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-16-8-7-13(12-17(16)23-2)18(21)20-15-6-3-5-14(11-15)19-24-9-4-10-25-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,21) INCHIAUX=TUCZCPOWNSCPMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118222 SCANS=15787 57.004971 2132.0 92.345383 2290.0 95.731407 2335.0 136.22821 2809.0 146.961243 3637.0 174.956573 3915.0 228.690186 2565.0 231.966385 2575.0 248.519791 2642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118223 PEPMASS=342.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(3-(1,3-dioxan-2-yl)phenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C3OCCCO3)c2)cc1OC INCHI=InChI=1S/C19H21NO5/c1-22-16-8-7-13(12-17(16)23-2)18(21)20-15-6-3-5-14(11-15)19-24-9-4-10-25-19/h3,5-8,11-12,19H,4,9-10H2,1-2H3,(H,20,21) INCHIAUX=TUCZCPOWNSCPMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118223 SCANS=15788 54.4888 2171.0 54.696739 2288.0 57.21946 2619.0 67.018623 3931.0 69.03418 5125.0 81.034431 3713.0 88.700943 2234.0 90.034737 2850.0 90.212402 2534.0 92.398849 2689.0 95.013786 10248.0 97.029617 4687.0 105.022057 68182.0 107.013924 29827.0 111.147797 2506.0 111.565727 2257.0 121.02932 2489.0 122.024918 4407.0 123.008789 23549.0 125.024147 2756.0 149.011871 10083.0 210.057693 4022.0 240.065521 3147.0 254.046494 9546.0 254.081619 2691.0 267.089539 8886.0 268.061584 9327.0 269.067963 2706.0 284.094849 4897.0 287.079926 4680.0 296.091522 10191.0 298.107727 9239.0 311.07962 61578.0 312.087738 103023.0 324.089081 2992.0 326.103424 56258.0 327.111328 13932.0 342.134705 346337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118224 PEPMASS=315.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-2-(2-methylphenyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1-c1cc(=O)c2cc(Br)ccc2o1 INCHI=InChI=1S/C16H11BrO2/c1-10-4-2-3-5-12(10)16-9-14(18)13-8-11(17)6-7-15(13)19-16/h2-9H,1H3 INCHIAUX=OPNDGMXTQUWZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118224 SCANS=15789 50.015678 3209.0 51.023479 20941.0 52.031189 5217.0 55.018269 4970.0 72.882843 3245.0 74.930847 3104.0 79.017906 4999.0 83.498154 2696.0 84.959862 5933.0 91.054359 16326.0 92.02594 24387.0 94.041237 9794.0 110.036324 6524.0 115.054314 135068.0 116.062157 59012.0 117.069817 60243.0 119.04924 16387.0 120.020569 60045.0 121.028397 175523.0 130.949142 28011.0 138.031174 127823.0 138.320145 2499.0 142.94899 37944.0 143.049164 51255.0 165.070084 34370.0 170.944107 49968.0 172.960022 59078.0 178.077347 3911.0 179.085342 37551.0 180.093384 16276.0 181.198364 3122.0 182.955231 34042.0 189.070282 4485.0 190.079178 4089.0 191.084778 48071.0 192.093445 4876.0 193.06517 10291.0 193.472046 2881.0 194.072937 14359.0 195.078766 3321.0 198.938782 162507.0 207.080338 215502.0 208.088303 128957.0 216.949295 57942.0 218.072968 12186.0 219.080261 36856.0 221.059769 145725.0 221.07814 2906.0 235.075211 80347.0 236.082779 33181.0 268.072815 83051.0 302.258942 3292.0 313.502106 3164.0 315.00116 2572633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118225 PEPMASS=326.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,4-dichlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccc(Cl)cc3Cl)nc12 INCHI=InChI=1S/C12H9Cl2N5S/c13-7-2-1-6(8(14)3-7)4-20-12-18-9-10(15)16-5-17-11(9)19-12/h1-3,5H,4H2,(H3,15,16,17,18,19) INCHIAUX=CDLPNZNDVSGKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118225 SCANS=15790 54.22644 5019.0 55.029572 9190.0 55.116421 6245.0 59.990799 22188.0 60.546162 4442.0 66.75119 5806.0 69.739998 4141.0 70.040321 9057.0 71.024277 11662.0 72.98481 10458.0 79.471878 4364.0 80.213348 4139.0 81.032356 44124.0 82.040352 26750.0 89.033562 4348.0 89.039062 30061.0 92.391441 6414.0 97.994087 6022.0 98.99968 38802.0 108.042648 55395.0 109.050919 188436.0 113.004181 26863.0 122.989899 12271.0 122.999451 335523.0 124.007263 64698.0 125.003998 64795.0 132.960663 31324.0 135.05423 8190.0 136.06163 5133.0 138.358582 4348.0 140.015213 1140327.0 140.026382 245052.0 149.998901 11489.0 150.010956 18423.0 151.018784 10957.0 152.026764 7217.0 155.996567 6440.0 158.455658 11571.0 158.976257 19213146.0 159.499771 18353.0 165.021957 7371.0 166.465439 6405.0 167.025955 12111719.0 167.588974 8081.0 177.02121 5063.0 180.033722 36165.0 181.982559 6368.0 183.066803 7569.0 193.98317 48367.0 195.065903 7737.0 196.074539 9532.0 197.082687 11053.0 200.002975 59285.0 200.025757 8693.0 204.032562 52555.0 208.991608 5300.0 215.610031 5186.0 218.976883 18373.0 220.992432 10627.0 222.077774 22033.0 226.007172 6370.0 227.038055 66015.0 228.0457 6180.0 230.035995 8800.0 231.043167 95965.0 232.051147 20437.0 237.023148 10760.0 238.030579 11507.0 240.017731 48467.0 245.988022 52318.0 246.054047 6550.0 248.004807 21955.0 254.049179 416625.0 255.056641 95764.0 257.045715 118208.0 258.052582 41747.0 263.0159 57301.0 272.968262 6013.0 272.999268 158362.0 289.01947 10877.0 290.025696 1665569.0 291.009705 42439.0 324.4758 8391.0 326.002319 13116327.0 327.540588 7368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118226 PEPMASS=323.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,4-dichlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccc(Cl)cc3Cl)nc12 INCHI=InChI=1S/C12H9Cl2N5S/c13-7-2-1-6(8(14)3-7)4-20-12-18-9-10(15)16-5-17-11(9)19-12/h1-3,5H,4H2,(H3,15,16,17,18,19) INCHIAUX=CDLPNZNDVSGKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118226 SCANS=15791 57.975151 127069.0 57.978409 4839.0 58.77914 2516.0 65.013908 3751.0 72.081711 2758.0 79.017242 40490.0 93.020576 5743.0 106.028252 3746.0 120.031448 15103.0 122.989479 3654.0 123.997253 3731.0 132.031662 3861.0 134.046799 5529.0 138.000275 250248.0 164.003326 17347.0 165.011108 1899457.0 208.961121 2888.0 288.01123 35249.0 323.988068 406773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118227 PEPMASS=359.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,4-dichlorophenyl)methylthio]purine-6-ylamine CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2[nH]c(SCc3ccc(Cl)cc3Cl)nc12 INCHI=InChI=1S/C12H9Cl2N5S/c13-7-2-1-6(8(14)3-7)4-20-12-18-9-10(15)16-5-17-11(9)19-12/h1-3,5H,4H2,(H3,15,16,17,18,19) INCHIAUX=CDLPNZNDVSGKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118227 SCANS=15792 51.513321 2414.0 57.97546 4591.0 72.66465 2135.0 81.587349 2438.0 88.758614 2601.0 103.920036 5827.0 104.326553 2352.0 118.69976 2700.0 138.000305 9821.0 165.011337 368956.0 185.470245 2360.0 209.31694 2732.0 209.336121 4337.0 218.052963 3569.0 265.497681 2704.0 288.012512 2535.0 291.883484 14803.0 323.988068 227448.0 440.260895 2375.0 443.903656 2452.0 640.891846 3440.0 651.769043 2560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118228 PEPMASS=368.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C20H21N3O4/c1-12-4-5-14(10-19(12)23(25)26)20(24)21-9-8-16-13(2)22-18-7-6-15(27-3)11-17(16)18/h4-7,10-11,22H,8-9H2,1-3H3,(H,21,24) INCHIAUX=WQFVFHJJVUCINZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118228 SCANS=15793 50.941078 2986.0 67.265167 2720.0 72.761726 3130.0 80.049629 5873.0 87.057449 3660.0 91.054413 29080.0 92.367119 4359.0 115.054123 6759.0 117.057442 3470.0 117.06955 20922.0 118.04126 19953.0 119.036217 6711.0 119.08622 4723.0 128.061966 14495.0 129.070114 43381.0 130.064941 42066.0 131.072861 22068.0 131.085373 12827.0 132.046417 4316.0 132.056778 30077.0 132.081085 23905.0 133.028503 37829.0 141.070068 4435.0 143.073044 96598.0 143.085556 5548.0 144.080765 95511.0 145.088638 295405.0 146.059692 15923.0 147.031647 42805.0 147.067932 21346.0 147.080414 41202.0 156.080719 88882.0 157.088638 425906.0 158.059982 182408.0 158.096451 133068.0 159.067703 3792.0 160.075378 26441.0 160.111786 13566.0 161.083008 18547.0 161.096222 15172.0 162.091385 22720.0 164.034042 78845.0 171.080902 26256.0 172.075562 85419.0 173.083572 2267613.0 174.091339 41273.0 175.064102 3765.0 175.094376 36610.0 176.070251 41163.0 176.107147 6464.0 186.091263 7090.0 187.099121 38844.0 187.440948 3789.0 188.106949 5938969.0 188.775299 3999.0 189.065155 4740.0 190.074081 27326.0 193.072906 13441.0 207.076263 89148.0 272.105865 4061.0 315.111542 4644.0 319.121704 7800.0 333.124207 6687.0 351.133026 91104.0 368.160156 724882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118229 PEPMASS=366.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C20H21N3O4/c1-12-4-5-14(10-19(12)23(25)26)20(24)21-9-8-16-13(2)22-18-7-6-15(27-3)11-17(16)18/h4-7,10-11,22H,8-9H2,1-3H3,(H,21,24) INCHIAUX=WQFVFHJJVUCINZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118229 SCANS=15794 51.972488 2646.0 82.40966 2638.0 87.925339 3851.0 103.920273 10116.0 109.029663 10358.0 118.029846 2833.0 120.045967 4314.0 121.029259 17785.0 122.03714 11470.0 123.94664 2823.0 129.661591 2962.0 134.061859 9831.0 136.040482 22434.0 144.045883 21879.0 145.040894 11450.0 145.053589 15114.0 147.057053 3628.0 148.026382 2434.0 158.061111 31668.0 159.033264 3205.0 159.068878 10883.0 162.056259 5942.0 173.04805 5954.0 174.056213 27603.0 174.956375 5553.0 175.050995 21044.0 178.054504 3042.0 179.046494 441803.0 181.138779 2789.0 188.035141 4120.0 192.05484 2544.0 224.043961 31997.0 229.098953 3782.0 267.837738 2695.0 297.901184 2903.0 351.122467 58878.0 366.146484 1112476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118230 PEPMASS=412.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C20H21N3O4/c1-12-4-5-14(10-19(12)23(25)26)20(24)21-9-8-16-13(2)22-18-7-6-15(27-3)11-17(16)18/h4-7,10-11,22H,8-9H2,1-3H3,(H,21,24) INCHIAUX=WQFVFHJJVUCINZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118230 SCANS=15795 56.779251 2330.0 67.245682 2456.0 73.964897 2526.0 76.025581 2350.0 92.391434 2717.0 122.037079 2885.0 130.614105 2127.0 134.060699 3805.0 136.040573 3507.0 145.05307 4383.0 158.0616 2696.0 162.057068 2817.0 175.0513 5267.0 179.046326 74285.0 224.043655 9989.0 351.120392 2586.0 366.145996 546161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118231 PEPMASS=390.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(C)c([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C20H21N3O4/c1-12-4-5-14(10-19(12)23(25)26)20(24)21-9-8-16-13(2)22-18-7-6-15(27-3)11-17(16)18/h4-7,10-11,22H,8-9H2,1-3H3,(H,21,24) INCHIAUX=WQFVFHJJVUCINZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118231 SCANS=15796 62.93922 2561.0 73.946404 2791.0 83.231117 3086.0 90.215569 2438.0 116.646393 3029.0 132.114258 2447.0 157.955765 2606.0 185.556595 2544.0 198.133987 2572.0 344.219971 3090.0 375.11972 3586.0 390.142212 2726336.0 392.139343 3362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118232 PEPMASS=338.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-ethyl-4-(4-methylpiperidyl)-3-nitrohydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c([N+](=O)[O-])c(N2CCC(C)CC2)c2ccccc21 INCHI=InChI=1S/C17H21N3O3/c1-3-19-14-7-5-4-6-13(14)15(16(17(19)21)20(22)23)18-10-8-12(2)9-11-18/h4-7,12H,3,8-11H2,1-2H3 INCHIAUX=ZJTDUGXANJCHPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118232 SCANS=15797 55.170471 2534.0 60.992981 2250.0 69.688469 2565.0 80.549538 2262.0 82.415947 2469.0 104.305023 2962.0 116.134811 2489.0 118.679047 2688.0 165.054886 10728.0 185.677078 2624.0 212.489899 2888.0 225.06395 8954.0 226.07045 2794.0 241.058121 165131.0 249.085495 5449.0 252.113388 4299.0 272.793427 2589.0 276.106323 3074.0 282.083832 4911.0 288.1091 3927.0 298.156036 5327.0 320.137482 24814.0 338.146881 501499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118233 PEPMASS=316.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-ethyl-4-(4-methylpiperidyl)-3-nitrohydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c([N+](=O)[O-])c(N2CCC(C)CC2)c2ccccc21 INCHI=InChI=1S/C17H21N3O3/c1-3-19-14-7-5-4-6-13(14)15(16(17(19)21)20(22)23)18-10-8-12(2)9-11-18/h4-7,12H,3,8-11H2,1-2H3 INCHIAUX=ZJTDUGXANJCHPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118233 SCANS=15798 53.0392 6127.0 55.054779 16056.0 56.050228 4862.0 57.034088 3438.0 61.552589 2728.0 67.05471 11226.0 68.04995 3160.0 69.033882 32729.0 69.07016 27556.0 71.049606 6729.0 79.054527 41065.0 80.049744 4643.0 80.062286 47829.0 81.070084 67379.0 81.235603 2586.0 82.065369 6078.0 92.397476 3034.0 95.071831 3174.0 96.080917 18456.0 98.085068 3501.0 98.096512 43688.0 99.080353 4325.0 102.605072 2622.0 104.308868 2885.0 108.081047 5088.0 116.050888 2671.0 117.044891 2899.0 119.060806 3851.0 130.065094 12841.0 131.060486 15769.0 132.044571 12370.0 132.068344 5432.0 132.079666 3462.0 136.36322 2922.0 145.039612 67798.0 145.051575 4505.0 145.075974 4501.0 147.055359 30905.0 157.076736 21408.0 157.088928 3308.0 158.059937 5081.0 159.055649 5734.0 159.091309 5900.0 160.039307 6657.0 160.062744 11160.0 160.075912 20393.0 161.046967 10481.0 161.070862 15497.0 169.076492 10989.0 170.070694 4036.0 171.055603 14266.0 171.091858 4948.0 172.050262 99740.0 172.076126 11125.0 173.070465 11385.0 175.086243 45300.0 182.591019 3153.0 183.092545 10765.0 184.062546 4526.0 185.071594 36000.0 185.107056 4090.0 186.065338 72829.0 186.092422 6587.0 188.070633 35647.0 188.090698 4845.0 189.102264 4578.0 196.075684 12733.0 197.07016 61217.0 197.107422 14724.0 198.066299 55721.0 198.091171 12425.0 199.070816 48674.0 199.122131 10017.0 200.081543 46827.0 200.101532 4647.0 204.065262 10434.0 208.11235 4293.0 209.106949 3454.0 211.087326 33326.0 211.12178 20034.0 212.081039 19873.0 212.097244 12764.0 212.130432 51136.0 213.10289 34690.0 214.097397 88305.0 216.797516 3249.0 219.07785 3600.0 224.082169 6130.0 224.106796 16754.0 225.102005 150575.0 225.138565 17202.0 226.096893 16987.0 226.122437 12848.0 227.11972 43630.0 228.112839 4015.0 234.103806 5353.0 236.081741 47816.0 236.106827 5678.0 237.089752 6765.0 238.09639 21221.0 239.117493 358976.0 240.125793 62247.0 241.134521 5692.0 242.129684 4399.0 252.11264 179980.0 253.133835 98494.0 254.097885 5865.0 254.128418 172093.0 264.111481 26523.0 266.12851 37579.0 267.148651 196046.0 270.123352 48750.0 270.156067 7523.0 280.14389 276992.0 282.159454 184123.0 298.15451 1770601.0 316.164886 387068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118234 PEPMASS=218.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=N)O INCHI=InChI=1S/C12H15N3O/c1-8-9(6-7-14-12(13)16)10-4-2-3-5-11(10)15-8/h2-5,15H,6-7H2,1H3,(H3,13,14,16) INCHIAUX=LQYGMXMCMKIKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118234 SCANS=15799 51.399509 3488.0 55.572449 3671.0 62.07391 3590.0 71.484077 3182.0 73.972229 3822.0 80.04966 7515.0 87.055283 72798.0 91.054176 37523.0 91.070793 3466.0 104.31311 5021.0 109.10067 5197.0 113.060463 7063.0 115.054047 65863.0 116.062424 6073.0 117.057266 100405.0 117.069679 185948.0 118.064857 22125.0 128.062408 3973.0 129.070068 44733.0 130.064987 218130.0 131.072906 32060.0 131.085129 160908.0 132.080658 21755.0 141.069626 124209.0 142.064941 20554.0 143.072815 2816952.0 144.080353 7620.0 145.084244 8289.0 146.09613 40644.0 153.936722 4999.0 155.106903 4468.0 156.080902 132359.0 157.088531 86566.0 158.096222 16608743.0 160.075974 6165.0 173.108017 8990.0 175.094284 4994.0 175.122818 27479.0 183.091034 58090.0 184.075317 98459.0 188.842178 4131.0 201.101883 3039688.0 218.128433 164084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118235 PEPMASS=240.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=N)O INCHI=InChI=1S/C12H15N3O/c1-8-9(6-7-14-12(13)16)10-4-2-3-5-11(10)15-8/h2-5,15H,6-7H2,1H3,(H3,13,14,16) INCHIAUX=LQYGMXMCMKIKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118235 SCANS=15800 51.078049 2499.0 61.374691 2437.0 67.539909 2264.0 123.716988 2576.0 132.738831 2153.0 133.313232 2419.0 240.110153 1686916.0 246.768509 3413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118236 PEPMASS=216.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=N)O INCHI=InChI=1S/C12H15N3O/c1-8-9(6-7-14-12(13)16)10-4-2-3-5-11(10)15-8/h2-5,15H,6-7H2,1H3,(H3,13,14,16) INCHIAUX=LQYGMXMCMKIKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118236 SCANS=15801 59.024559 227098.0 81.626762 2363.0 92.409821 2666.0 104.317284 2558.0 113.664742 3083.0 116.928009 2469.0 118.020027 2884.0 122.893944 12883.0 125.872566 8486.0 126.880577 12145.0 130.065872 12047.0 137.167984 2134.0 144.082275 8291.0 156.081482 31818.0 157.862625 83619.0 173.107941 1088647.0 175.062912 3503.0 199.850189 8243.0 210.268951 5540.0 216.011185 3809.0 216.113785 350886.0 216.854828 2898.0 367.328247 2400.0 378.708435 2734.0 392.783783 2380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118237 PEPMASS=262.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCNC(=N)O INCHI=InChI=1S/C12H15N3O/c1-8-9(6-7-14-12(13)16)10-4-2-3-5-11(10)15-8/h2-5,15H,6-7H2,1H3,(H3,13,14,16) INCHIAUX=LQYGMXMCMKIKGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118237 SCANS=15802 50.071232 2042.0 59.024578 14957.0 66.764427 2846.0 82.825844 2103.0 92.407417 2754.0 99.925667 66659.0 104.321877 2860.0 118.702957 2153.0 158.027084 2262.0 173.10817 98315.0 173.125031 3441.0 205.860352 24891.0 216.113998 103164.0 267.07077 2523.0 284.660461 2369.0 357.142944 2057.0 398.500153 2393.0 455.351746 2270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118238 PEPMASS=198.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-amino-3-(2-fluorophenyl)propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(N)c1ccccc1F INCHI=InChI=1S/C10H12FNO2/c1-14-10(13)6-9(12)7-4-2-3-5-8(7)11/h2-5,9H,6,12H2,1H3 INCHIAUX=SUVMVUFJILWDSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118238 SCANS=15803 50.825359 2901.0 53.93959 16383.0 56.965118 3690.0 58.186138 3225.0 60.47406 3095.0 68.962761 3287.0 74.931084 5107.0 81.619431 2910.0 84.758362 2956.0 86.973373 4408.0 88.953056 3950.0 91.054413 17719.0 92.375214 2880.0 95.029663 2896.0 103.054176 3907.0 105.03347 16152.0 109.044777 105917.0 109.05323 3842.0 111.060837 20869.0 114.830162 3200.0 115.054314 17872.0 115.963913 4645.0 117.06942 4371.0 121.044861 108103.0 123.024361 5981.0 123.965248 4229.0 124.05584 59024.0 126.955421 30578.0 131.441223 2793.0 133.950256 18645.0 137.076157 3088.0 138.632065 6021.0 139.055359 9004018.0 139.480148 5779.0 144.965744 26512.0 149.039688 1106239.0 151.9599 6389.0 156.964249 3607.0 161.061554 3894.0 174.985504 36078.0 181.065796 1106217.0 198.000046 9645.0 198.092529 114154.0 199.076569 18898.0 237.131165 3390.0 375.278473 3631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118239 PEPMASS=456.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-2,3,4,5,6,7,9,10-o ctahydroacridine-1,8-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 INCHI=InChI=1S/C30H33NO3/c1-18-6-10-20(11-7-18)31-22-14-29(2,3)16-24(33)27(22)26(19-8-12-21(32)13-9-19)28-23(31)15-30(4,5)17-25(28)34/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=MVASXTMGMWKCKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118239 SCANS=15804 109.170143 2463.0 123.634651 2275.0 181.859802 2485.0 194.096512 5749.0 207.067993 2574.0 222.091156 24941.0 257.40921 3011.0 263.12973 14838.0 264.59021 2759.0 278.153717 126520.0 306.148651 150603.0 318.18338 2937.0 332.16394 9125.0 344.2005 3124.0 362.210999 1250295.0 467.198212 3006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118240 PEPMASS=478.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-2,3,4,5,6,7,9,10-o ctahydroacridine-1,8-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 INCHI=InChI=1S/C30H33NO3/c1-18-6-10-20(11-7-18)31-22-14-29(2,3)16-24(33)27(22)26(19-8-12-21(32)13-9-19)28-23(31)15-30(4,5)17-25(28)34/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=MVASXTMGMWKCKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118240 SCANS=15805 60.72456 2860.0 82.41227 3500.0 91.054237 3409.0 93.59127 2606.0 101.288544 2862.0 104.299271 2810.0 118.67527 4545.0 147.659195 2710.0 152.977539 2877.0 200.232285 2856.0 214.589905 3744.0 478.234497 3917809.0 496.246246 39697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118241 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118241 SCANS=15806 52.078838 230742.0 57.0704 2699014.0 59.049709 2269967.0 60.534538 274355.0 67.054764 2287051.0 69.07048 1829932.0 70.029198 3016907.0 72.04483 5955616.0 73.028816 1460397.0 74.023903 284318.0 85.06517 3404491.0 86.096893 473291.0 86.770218 231018.0 87.080719 277003.0 89.798683 246717.0 90.055267 35211136.0 95.0494 2378196.0 96.080887 482786.0 96.976097 258801.0 98.023849 6370230.0 100.039047 421980.0 103.0756 2002822.0 112.075996 262896.0 113.059677 966312.0 116.034378 4618895.0 124.075989 7293210.0 130.085434 297263.0 142.086456 2914550.0 160.098206 352542.0 166.086731 450508.0 174.112625 454025.0 184.096939 7646722.0 202.107681 11358219.0 211.271912 497473.0 216.534897 264373.0 220.118225 20992104.0 231.267212 292984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118242 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118242 SCANS=15807 56.576881 133429.0 59.01363 994189.0 67.193314 192108.0 71.013702 6281664.0 71.050034 9913683.0 72.008881 383505.0 72.045319 192374.0 80.422096 179258.0 87.475342 161114.0 88.040459 57898088.0 92.393631 183609.0 99.045227 4304212.0 101.336143 169814.0 116.035812 204232.0 116.071953 1992958.0 129.056519 620565.0 146.082474 26507724.0 157.36705 192775.0 187.126068 177053.0 209.744553 413836.0 218.103638 23067206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118243 PEPMASS=242.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118243 SCANS=15808 61.024319 47739.0 66.743858 46485.0 112.037079 620790.0 153.051956 608924.0 165.93399 51617.0 171.062119 80106.0 224.089432 602726.0 242.100098 14484785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118244 PEPMASS=437.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118244 SCANS=15809 53.569191 21241.0 69.272346 22027.0 71.013634 272415.0 71.049973 386069.0 72.008713 20923.0 72.504272 21605.0 88.040367 2952826.0 99.045311 137997.0 104.94207 24249.0 116.072067 134718.0 117.009758 20438.0 128.18689 25938.0 146.082474 1582975.0 148.634857 21376.0 163.336761 26760.0 218.103836 3769217.0 305.605499 26335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118245 PEPMASS=351.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Daphnoretin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O INCHI=InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 INCHIAUX=JRHMMVBOTXEHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118245 SCANS=15810 59.197739 4119.0 63.02356 22276.0 65.002663 32069.0 68.997864 7155.0 73.956947 4798.0 91.018799 94772.0 93.034477 5377.0 95.014122 16439.0 107.013451 10097.0 118.006126 8478.0 119.013863 168443.0 119.023453 7220.0 135.00885 1028371.0 147.008713 122071.0 161.024612 299288.0 163.00386 15331710.0 178.026901 20846.0 180.059174 6453.0 183.045532 37358.0 190.998886 5631665.0 206.022339 229903.0 206.04451 8223.0 207.045364 67873.0 214.927216 8049.0 224.048874 48233.0 235.040848 49205.0 239.036255 7687.0 251.034653 82767.0 252.043015 431929.0 263.034637 75177.0 264.042542 95060.0 279.030365 108902.0 279.065369 18738.0 280.037079 35415.0 291.030945 7329.0 292.037659 62705.0 295.061249 24520.0 307.024628 76770.0 307.062042 7713.0 308.033813 92019.0 323.057281 108100.0 336.028107 2504948.0 351.051514 8885754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118246 PEPMASS=353.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daphnoretin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O INCHI=InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 INCHIAUX=JRHMMVBOTXEHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118246 SCANS=15811 64.030739 3028.0 65.039124 14752.0 66.046913 17140.0 66.732323 4243.0 67.018387 4932.0 67.054787 4554.0 67.950409 3244.0 68.997673 20814.0 77.038834 4290.0 78.046654 39218.0 79.054199 5788.0 81.033943 6498.0 82.006264 3707.0 89.038712 71852.0 90.046783 34806.0 91.05439 4935.0 92.026009 6438.0 94.041252 4594.0 94.324318 3348.0 95.049454 22274.0 98.144363 3941.0 100.148293 3287.0 102.046356 71688.0 103.0541 5710.0 105.033562 15667.0 107.049271 17394.0 108.020554 15873.0 111.044144 3577.0 117.033607 22827.0 118.041313 155680.0 119.049133 7079.0 120.020767 16284.0 121.028572 28606.0 123.044563 3687.0 130.040894 4749.0 133.028671 15858.0 134.036194 61619.0 135.044037 203472.0 136.015549 62070.0 137.023605 33561.0 145.028503 53453.0 146.03624 65043.0 147.044434 26268.0 148.015411 28625.0 149.02327 118791.0 149.035797 5428.0 150.031219 185024.0 151.038986 237608.0 152.046875 22254.0 161.023392 43275.0 162.031128 75242.0 163.03923 33688.0 164.010513 250156.0 164.046631 165974.0 165.018265 602235.0 171.044006 4139.0 173.023071 52820.0 176.010818 16717.0 177.018341 199637.0 178.026108 2458032.0 179.033859 1353914.0 180.02948 5232.0 181.065079 13193.0 184.052505 32691.0 185.05899 3639.0 189.018112 112465.0 191.033997 96139.0 192.041153 87548.0 192.057861 7247.0 193.013229 156006.0 193.064575 5830.0 197.06015 3849.0 198.068222 5220.0 199.038651 7360.0 207.029434 5545.0 208.036285 160463.0 209.041138 6424.0 209.061249 8242.0 210.06778 14237.0 211.038574 16996.0 212.046341 42979.0 213.055099 17742.0 220.052017 13009.0 221.06041 32019.0 225.09079 4335.0 226.062347 52462.0 236.046768 39461.0 237.054398 81257.0 238.063171 65737.0 239.033905 39401.0 240.041412 36916.0 241.049347 8009.0 242.05722 4710.0 244.036179 17426.0 249.055298 4406.0 253.049484 110752.0 253.083099 11299.0 254.05748 73467.0 264.041138 31928.0 265.050293 61906.0 266.057617 29403.0 267.028809 6479.0 268.037598 25676.0 269.04483 24613.0 270.051575 7320.0 281.04425 171635.0 281.079193 5682.0 282.051941 196923.0 292.035034 4724.0 293.044891 29276.0 294.052094 81627.0 297.035645 5026.0 297.073242 5371.0 309.039337 39545.0 309.075317 27427.0 310.046692 565885.0 321.038818 41739.0 337.03421 194333.0 337.068878 4256.0 337.994019 9151.0 338.041687 719656.0 353.065277 4774197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118247 PEPMASS=375.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daphnoretin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O INCHI=InChI=1S/C19H12O7/c1-23-16-6-11-7-17(19(22)26-15(11)9-13(16)20)24-12-4-2-10-3-5-18(21)25-14(10)8-12/h2-9,20H,1H3 INCHIAUX=JRHMMVBOTXEHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118247 SCANS=15812 92.368111 3366.0 109.242439 2255.0 294.954926 2540.0 375.047546 285070.0 393.058594 48054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118248 PEPMASS=330.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxy-2-phenylethyl)amino]-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-di one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCC(O)c3ccccc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-11(22)10-7-5-4-6-8-10/h4-8,11,22H,9H2,1-3H3,(H,17,18) INCHIAUX=JXNWYWZIOMMTSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118248 SCANS=15813 55.69194 4240.0 56.050072 18664.0 57.045231 133672.0 61.57872 3480.0 64.714684 3130.0 66.034126 5180.0 66.735046 3971.0 67.029533 95419.0 69.045174 39821.0 70.029137 19862.0 71.060852 20618.0 72.044823 5399.0 80.307503 3656.0 81.045036 175237.0 82.029053 77871.0 82.040222 107673.0 83.060661 1037804.0 91.05442 114451.0 91.060883 4099.0 92.369171 4415.0 94.040138 1685161.0 95.024292 20639.0 96.055573 27107.0 98.071373 69592.0 103.054108 109555.0 104.049988 4531.0 104.062088 69026.0 105.069923 65863.0 107.023857 7824.0 108.047287 6067.0 108.055603 185439.0 109.03968 173202.0 110.071373 21238.0 111.055328 107586.0 112.050552 66489.0 115.054001 5601.0 117.069489 26819.0 118.065079 91262.0 118.073547 6355.0 119.073753 4680.0 122.035316 14330.0 122.071388 29057.0 123.066544 174177.0 124.050537 63808.0 125.082336 6250.0 126.066071 50862.0 127.050011 41114.0 130.065125 223259.0 132.080841 27180.0 135.066635 37855.0 136.074402 77434.0 136.085388 6330.0 137.058533 7065.0 137.082428 19356.0 138.05394 62625.0 142.062271 21512.0 143.073181 8531.0 144.068695 10271.0 144.080658 154455.0 144.092773 7517.0 145.076035 315170.0 146.059967 34738.0 147.066803 5865.0 149.045654 6433.0 149.070068 7219.0 149.08197 87931.0 150.068024 4680.0 151.061432 1439132.0 152.045074 13622.0 153.077209 4696.0 154.064865 16276.0 155.060379 19517.0 156.067734 5662.0 157.076447 26928.0 159.091522 65786.0 162.05423 7519.0 164.093674 29969.0 165.723282 3841.0 168.077072 45764.0 169.075089 43371.0 171.055206 55226.0 171.091492 126887.0 172.099228 71282.0 176.056702 29269.0 177.077072 270860.0 180.087021 5023.0 181.071915 1680457.0 183.088898 19969.0 183.108887 3418.0 184.087524 8881.0 185.093109 4581.0 186.102478 655634.0 193.072678 9127.0 194.080963 27801.0 195.075378 8334.0 196.087128 71688.0 198.06546 13312.0 198.102325 28886.0 200.11882 4449.0 207.088974 5375.0 208.08284 2224212.0 209.091141 25741.0 210.101303 43777.0 211.07695 5426.0 211.098236 20741.0 212.084503 4662.0 212.105164 104026.0 213.088928 34692.0 214.097855 8487.0 220.083084 6825.0 223.0746 9283.0 223.097672 5776.0 224.079803 6663.0 225.076431 73732.0 226.097351 42082.0 227.129028 484684.0 228.11438 7073.0 234.072144 6907.0 234.098221 160316.0 239.092712 22281.0 240.100372 329013.0 255.12381 840833.0 268.099213 4137.0 270.111145 28558.0 276.929077 5152.0 281.10318 20726.0 283.117645 26841.0 295.122833 4371.0 297.121277 41831.0 312.14502 6574888.0 330.155518 1167352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118249 PEPMASS=328.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxy-2-phenylethyl)amino]-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-di one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCC(O)c3ccccc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-11(22)10-7-5-4-6-8-10/h4-8,11,22H,9H2,1-3H3,(H,17,18) INCHIAUX=JXNWYWZIOMMTSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118249 SCANS=15814 61.988029 11681.0 65.690964 2618.0 92.391808 3529.0 95.024979 3589.0 107.049873 4922.0 107.669746 3125.0 121.028687 4508.0 123.067772 4482.0 136.039307 22104.0 136.051682 44199.0 137.082932 12953.0 143.344971 3118.0 148.291153 2676.0 149.046951 3623.0 166.062241 16269.0 170.825928 2910.0 177.041733 32234.0 178.036453 11959.0 178.050552 89271.0 179.057068 11796.0 191.045227 5249.0 191.945511 4538.0 192.052261 19348.0 193.06044 488729.0 193.075012 253175.0 205.060944 3917.0 206.068451 355557.0 207.076309 330536.0 208.084167 790691.0 220.083649 11054.0 222.099777 107823.0 235.070709 29764.0 237.062897 85103.0 250.094711 159711.0 282.100677 12758.0 298.129578 4833.0 311.10376 5341.0 326.126648 40436.0 328.141907 2174960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118250 PEPMASS=374.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxy-2-phenylethyl)amino]-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-di one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCC(O)c3ccccc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-11(22)10-7-5-4-6-8-10/h4-8,11,22H,9H2,1-3H3,(H,17,18) INCHIAUX=JXNWYWZIOMMTSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118250 SCANS=15815 55.857231 2153.0 60.541321 2379.0 73.959846 2666.0 82.40242 3068.0 104.294006 3061.0 133.000137 2656.0 136.052094 3605.0 165.774811 2585.0 178.050705 5445.0 193.058884 27520.0 193.076721 50476.0 206.06813 36702.0 206.087723 3187.0 207.076218 50619.0 207.431564 2365.0 208.061951 5255.0 208.083939 124935.0 208.106018 4945.0 209.60054 2226.0 216.997818 2607.0 222.100266 14596.0 237.060593 8230.0 250.094254 30512.0 326.128174 3474.0 328.141602 307288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118251 PEPMASS=312.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2-hydroxy-2-phenylethyl)amino]-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-di one CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCC(O)c3ccccc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H19N5O3/c1-19-12-13(20(2)16(24)21(3)14(12)23)18-15(19)17-9-11(22)10-7-5-4-6-8-10/h4-8,11,22H,9H2,1-3H3,(H,17,18) INCHIAUX=JXNWYWZIOMMTSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118251 SCANS=15816 54.97588 3719.0 56.049999 34287.0 57.0452 211065.0 57.048222 7226.0 62.8237 4010.0 66.034332 7298.0 66.735626 4070.0 67.02948 135607.0 68.037376 6037.0 69.045212 56317.0 70.029213 21952.0 71.060966 32561.0 71.267372 3945.0 72.044899 8376.0 74.096764 4795.0 80.79879 3748.0 81.045067 223838.0 82.02903 115182.0 82.040222 145741.0 82.387001 4232.0 83.060677 1366745.0 91.05442 152837.0 93.045273 5977.0 93.708214 4461.0 94.040131 1997276.0 94.699677 4472.0 95.024017 27862.0 95.060638 4799.0 96.055794 41268.0 98.051163 3616.0 98.071457 79970.0 103.054222 142609.0 104.049812 5250.0 104.062088 108094.0 105.069939 77565.0 107.024033 21971.0 108.055618 228759.0 109.039688 219105.0 109.048302 4707.0 110.071289 31053.0 111.05545 123937.0 112.050552 82545.0 115.054352 25284.0 116.049423 4618.0 117.057709 16319.0 117.069901 39517.0 118.065163 107214.0 118.074112 7034.0 122.03495 9067.0 122.07132 42315.0 123.06646 208798.0 124.050568 85725.0 125.081917 6555.0 126.066147 64573.0 127.050117 61193.0 128.049515 14744.0 130.06514 272236.0 130.076324 8795.0 132.080811 38448.0 135.066727 43262.0 136.050797 5796.0 136.074371 109477.0 136.085693 5947.0 137.058395 19568.0 137.082001 34237.0 138.053802 80303.0 138.065048 9239.0 142.062836 25678.0 143.073013 7461.0 144.068359 18989.0 144.080597 195969.0 145.07605 370880.0 146.059814 66682.0 147.067581 4004.0 149.045822 7358.0 149.069687 8814.0 149.081985 113405.0 151.061462 1514720.0 152.044952 16690.0 152.068756 4718.0 153.076309 4505.0 154.064606 8255.0 155.059219 33827.0 156.067474 9167.0 157.076141 42421.0 157.949997 5488.0 159.091583 74447.0 162.05426 7641.0 164.093307 34808.0 168.077164 46522.0 169.075348 64489.0 171.055283 79976.0 171.091766 146324.0 172.099487 75289.0 176.056747 26440.0 177.077057 300222.0 180.087112 6081.0 181.071945 1862582.0 183.088974 26451.0 184.08699 15996.0 186.102463 753875.0 193.073227 28173.0 194.079285 19880.0 195.075119 32483.0 196.086853 81687.0 197.080933 9174.0 198.066528 23264.0 198.101593 27958.0 200.118408 8819.0 207.090271 4469.0 208.08287 2155649.0 209.090561 15576.0 210.102737 49589.0 211.07402 7410.0 211.097198 30702.0 212.082581 7682.0 212.105255 136021.0 213.089874 46374.0 214.097107 8369.0 223.07402 19998.0 223.097519 14346.0 224.081619 4636.0 225.076675 95602.0 226.096954 42288.0 226.120178 6113.0 227.129013 498710.0 228.114166 5656.0 234.098175 147099.0 239.093216 30778.0 240.100418 394904.0 253.133011 5235.0 255.12381 812709.0 270.111053 37831.0 281.102509 15136.0 283.117157 26805.0 297.120911 49710.0 312.14505 8695015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118252 PEPMASS=585.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208585 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26-,27+,29-,30+,31+,32?/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-COFCGGQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118252 SCANS=15817 55.018261 63226.0 55.05468 42954.0 56.049919 111962.0 57.03389 5870.0 57.070351 12198.0 58.065571 671630.0 59.049591 78967.0 60.044788 30334.0 61.02877 10367.0 67.054604 216848.0 68.049767 25957.0 69.033821 30888.0 69.070389 24942.0 70.065437 34921.0 71.049477 698134.0 72.08107 146660.0 73.065224 6072.0 75.044357 714628.0 77.038727 10178.0 79.054466 342948.0 80.049637 35579.0 81.033638 130175.0 81.070107 156093.0 82.065193 60803.0 83.049347 100215.0 84.08094 663131.0 85.028549 85151.0 85.06485 123513.0 86.060066 13526.0 87.044189 93044.0 88.075829 300337.0 91.054329 770223.0 92.049568 183928.0 93.03363 35166.0 93.069931 144621.0 94.041656 9178.0 94.065231 50757.0 95.049187 156534.0 95.085732 14445.0 96.08078 55980.0 97.064667 109512.0 98.059929 8273.0 98.096489 82555.0 99.043892 36307.0 101.059631 169458.0 103.0541 110314.0 105.033333 6074.0 105.069817 359822.0 106.064713 11479.0 107.049057 163347.0 107.085487 32525.0 108.080704 190622.0 109.028313 126161.0 109.064743 189657.0 110.060463 8652.0 110.096474 66394.0 111.044067 127087.0 111.080551 13588.0 112.075546 10932.0 113.059464 117125.0 114.091393 40823.0 115.054153 243731.0 115.074821 13790.0 116.049438 32524.0 116.061951 52776.0 117.069778 485967.0 118.065247 12433.0 118.077988 10257.0 119.049026 78435.0 119.085533 159885.0 120.044327 1913170.0 120.081146 34072.0 121.02829 38484.0 121.064728 190056.0 121.088707 24840.0 121.100899 11910.0 122.096474 96405.0 123.043922 123945.0 123.080048 81456.0 123.1045 6536.0 124.075394 8680.0 124.111572 9626.0 125.059578 119434.0 125.912743 5739.0 126.090813 6972.0 127.054764 10809.0 127.07534 10209.0 128.052902 7110.0 128.061905 317514.0 129.069748 1509834.0 130.065475 23512.0 130.077682 46052.0 131.04921 51522.0 131.073425 28771.0 131.085403 826174.0 131.486069 5538.0 132.080872 36065.0 133.064774 52507.0 133.090866 7397.0 133.101105 63798.0 133.877304 6177.0 134.059891 14799.0 134.096436 105838.0 135.043991 31728.0 135.080353 110227.0 135.10405 25191.0 136.075256 8225.0 136.112106 33055.0 137.059586 181399.0 137.095612 9395.0 138.055557 47428.0 138.065765 7460.0 138.091599 13825.0 139.038696 25824.0 139.075592 29585.0 141.055191 36933.0 141.069717 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162.054779 4915457.0 162.12796 31797.0 163.075287 24872.0 164.106964 12088.0 165.053986 14815.0 165.069595 412437.0 166.077515 200786.0 167.070663 59686.0 167.085251 706305.0 168.079895 35526.0 168.093628 90619.0 169.065109 65224.0 169.087784 16173.0 169.101044 338611.0 170.07254 33491.0 170.096115 67414.0 171.080338 210765.0 171.103622 26702.0 171.117432 67131.0 172.088623 26581.0 172.111633 160650.0 173.060196 11456.0 173.096039 147156.0 173.120117 69224.0 174.091309 52019.0 174.127518 372213.0 175.075653 24459.0 175.111633 28770.0 175.135513 84089.0 176.070877 26192.0 176.106934 30038.0 176.143494 25282.0 177.070496 10122.0 177.091553 10222.0 178.077377 486372.0 178.123337 31265.0 179.085266 548854.0 180.076584 7851.0 180.093079 199342.0 181.064468 89494.0 181.087906 66957.0 181.101959 501782.0 182.073349 44981.0 182.096466 142154.0 183.064545 14294.0 183.080505 139745.0 183.102997 37772.0 183.118332 119548.0 184.088745 47658.0 184.112183 133009.0 185.096161 164261.0 185.119598 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255.136078 14236.0 256.170013 14108.0 258.128479 7283.0 259.133209 60363.0 260.14267 32933.0 261.123352 42976.0 261.151886 23220.0 262.124023 55661.0 262.159393 54448.0 263.104462 11326.0 263.131866 53382.0 263.162445 6689.0 264.112183 28526.0 264.138947 60586.0 264.174652 201387.0 265.121796 79703.0 265.147919 23752.0 266.154175 92459.0 267.135284 12867.0 267.16333 25791.0 268.167419 42734.0 269.152313 38623.0 270.149323 27764.0 270.185272 55726.0 271.132599 12764.0 274.157349 87933.0 276.139679 14710.0 276.17218 8293.0 277.147949 8485.0 278.154297 28572.0 279.137177 225527.0 280.133179 45747.0 280.1698 174271.0 280.200714 10271.0 281.151764 26504.0 282.151978 12268.0 282.184692 25252.0 283.166962 24468.0 284.164612 38980.0 284.200409 7232.0 286.179993 10704.0 290.150665 16873.0 291.1633 24610.0 292.169006 301296.0 294.148712 39896.0 294.18573 34926.0 295.155884 64277.0 296.16449 45597.0 296.200958 106336.0 297.149139 39050.0 298.179718 128484.0 302.175934 13460.0 306.186951 54204.0 308.163696 28100.0 309.171265 23980.0 310.17981 36155.0 311.162292 59763.0 312.157776 8478.0 312.197327 24303.0 314.175415 29761.0 316.190552 28396.0 324.194916 630382.0 326.17691 7866.0 327.181519 11277.0 328.190369 31126.0 328.228088 12888.0 329.173615 10057.0 330.205566 76640.0 338.211884 38589.0 342.205902 95233.0 343.191406 10393.0 346.201843 36993.0 356.22113 513223.0 370.236481 25935.0 374.23172 176392.0 388.247314 378437.0 392.2435 10394.0 406.258026 332789.0 424.267365 94927.0 503.250824 48554.0 535.280273 305813.0 553.293396 47682.0 567.305298 597505.0 581.662537 10342.0 585.316162 17634096.0 589.012146 14013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118253 PEPMASS=607.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208585 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26-,27+,29-,30+,31+,32?/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-COFCGGQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118253 SCANS=15818 56.049839 5173.0 58.06562 51916.0 63.215118 2966.0 67.054604 3054.0 71.049538 50434.0 72.08107 5691.0 75.044281 20062.0 79.054428 7264.0 84.080963 129224.0 88.075722 4255.0 91.054482 14027.0 92.4011 3779.0 93.069847 2826.0 96.080299 4474.0 98.096184 5978.0 103.054298 4299.0 105.069893 3997.0 107.049553 4783.0 107.085098 3477.0 108.080597 12652.0 110.096291 4405.0 115.05439 5250.0 117.069847 13214.0 118.682404 2893.0 119.085869 7333.0 121.06459 2953.0 122.096184 33345.0 123.043716 3527.0 129.06958 23040.0 131.085281 14002.0 134.096893 4627.0 135.080002 15925.0 136.11203 19173.0 137.058517 2946.0 140.1064 5223.0 141.06987 4791.0 143.085495 12906.0 145.101318 4457.0 146.096558 12427.0 148.111984 4664.0 149.059448 6187.0 151.074905 3458.0 155.085144 6735.0 157.101486 3608.0 159.081131 4978.0 160.112076 5834.0 161.059311 5068.0 163.074738 14284.0 165.091019 3001.0 167.085663 6379.0 174.127258 13868.0 179.085114 4720.0 180.138229 3628.0 181.100464 11816.0 189.089691 4773.0 191.086227 4163.0 191.106293 3130.0 193.101944 5640.0 194.154556 4099.0 195.117874 4061.0 196.113068 3088.0 202.159485 5079.0 205.099365 3690.0 207.117188 4335.0 219.116394 5291.0 223.111099 4899.0 236.14473 3574.0 237.128387 5910.0 262.699738 3042.0 282.147308 4180.0 296.163788 13996.0 298.178406 7476.0 307.079742 3554.0 314.174561 7023.0 324.195953 7397.0 328.187836 4250.0 342.205566 4307.0 346.199341 7413.0 356.221497 49843.0 374.231232 34773.0 388.247559 479672.0 406.258118 505254.0 425.214325 3174.0 428.237579 17791.0 607.298523 105527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118254 PEPMASS=629.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208585 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CC2(OC(=O)c3ccccc3N=C(C)O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC INCHI=InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20+,22?,23?,24?,25?,26-,27+,29-,30+,31+,32?/m1/s1 INCHIAUX=NWBWCXBPKTTZNQ-COFCGGQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118254 SCANS=15819 55.51495 2637.0 80.845558 2516.0 116.050293 20441.0 118.686417 2707.0 136.249039 3189.0 160.039886 30307.0 180.815506 2903.0 251.992096 3747.0 253.447769 2926.0 374.032196 2765.0 630.92511 3201.0 651.982849 2849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118255 PEPMASS=316.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C18H21NO4/c1-13-4-7-15(8-5-13)23-11-10-19-18(20)14-6-9-16(21-2)17(12-14)22-3/h4-9,12H,10-11H2,1-3H3,(H,19,20) INCHIAUX=RVFDXGHFHFPIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118255 SCANS=15820 53.039089 56801.0 55.01828 4883.0 56.743752 2601.0 59.907162 2577.0 65.038933 17184.0 66.046822 31317.0 68.026207 3770.0 68.997612 19008.0 69.001404 2814.0 69.033836 11525.0 77.038933 5220.0 79.018242 5133.0 79.05455 133018.0 81.033623 15234.0 81.070168 32874.0 82.041397 14106.0 83.049408 5159.0 91.054153 11900.0 92.02549 4079.0 94.041397 66671.0 95.04911 15715.0 97.028374 2983.0 98.036301 22691.0 104.269768 3573.0 105.033669 16300.0 107.012573 3213.0 107.048973 14362.0 109.028442 43884.0 109.064789 80693.0 111.007652 25686.0 113.060204 3280.0 117.057213 19233.0 121.02845 14114.0 122.036163 118485.0 122.157806 2748.0 126.031242 71935.0 132.080765 79227.0 135.044357 5128.0 137.023132 6445.0 137.059113 2870.0 141.054489 18336.0 150.067474 5321.0 154.025787 12456.0 155.070129 69754.0 160.075638 16997.0 164.071838 3042.0 165.054596 3344912.0 168.722626 3520.0 178.086273 17731.0 192.065598 28342.0 193.072952 13539.0 208.096619 177131.0 211.997009 3784.0 268.13147 3416.0 280.130615 3451.0 298.143402 12689.0 315.086395 2871.0 316.153778 96516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118256 PEPMASS=338.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C18H21NO4/c1-13-4-7-15(8-5-13)23-11-10-19-18(20)14-6-9-16(21-2)17(12-14)22-3/h4-9,12H,10-11H2,1-3H3,(H,19,20) INCHIAUX=RVFDXGHFHFPIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118256 SCANS=15821 63.175468 2349.0 78.071777 2282.0 82.349541 2116.0 92.356773 2608.0 118.629402 2917.0 136.184219 2404.0 202.682098 2512.0 208.097412 4221.0 299.642853 2419.0 338.135712 1547574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118257 PEPMASS=350.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCOc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C18H21NO4/c1-13-4-7-15(8-5-13)23-11-10-19-18(20)14-6-9-16(21-2)17(12-14)22-3/h4-9,12H,10-11H2,1-3H3,(H,19,20) INCHIAUX=RVFDXGHFHFPIEW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118257 SCANS=15822 73.955208 3207.0 82.398697 2347.0 92.381447 2629.0 93.034393 2805.0 95.013931 4993.0 98.008774 2405.0 104.288094 2891.0 112.68663 2470.0 121.029602 24057.0 122.024803 9861.0 123.00885 8734.0 123.614258 2362.0 152.0354 9148.0 153.00679 5185.0 170.033463 26088.0 196.025085 4081.0 278.019409 3776.0 293.042023 36218.0 350.063263 85740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118258 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H INCHIAUX=KPGMHZQXQVDYNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118258 SCANS=15823 57.590599 2029.0 75.283508 2000.0 77.278313 2019.0 92.402039 2242.0 92.407997 2714.0 93.034752 31721.0 93.569687 2218.0 102.469711 2599.0 111.162468 2170.0 121.029663 229185.0 130.989166 2455.0 133.029678 9692.0 139.040054 21313.0 149.024902 23491.0 169.065414 3419.0 172.886475 21507.0 199.573471 3091.0 200.881439 15114.0 201.937332 2243.0 213.055801 36023.0 225.056595 3868.0 230.92572 2475.0 241.05127 12483.0 269.045837 181000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118259 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H INCHIAUX=KPGMHZQXQVDYNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118259 SCANS=15824 53.038979 14424.0 53.300861 2432.0 55.01828 10385.0 59.555729 2296.0 65.038986 20323.0 67.054451 4933.0 69.565887 2553.0 71.012787 2519.0 72.937218 3563.0 81.033524 12567.0 84.959702 3206.0 93.033592 20507.0 95.049088 25618.0 99.493057 2384.0 104.30043 2691.0 105.033447 140365.0 109.028343 10469.0 110.03614 5948.0 111.448723 2610.0 113.963303 2997.0 115.054207 6621.0 121.028419 467149.0 123.043983 11223.0 128.061768 5318.0 131.048553 10388.0 131.086044 9882.0 133.028442 134770.0 137.023392 123467.0 137.034073 6786.0 141.069855 102709.0 145.064484 14348.0 147.044052 11755.0 149.023132 14261.0 151.039444 27881.0 152.061676 17911.0 153.070267 21369.0 159.080246 19507.0 163.038208 5599.0 169.064789 235633.0 173.022842 2666.0 173.059494 12417.0 175.039001 13199.0 179.048706 3745.0 181.06427 23115.0 187.075577 33670.0 196.051498 3593.0 197.059692 416065.0 200.046295 9666.0 201.053909 11608.0 207.044052 28646.0 208.390564 4528.0 214.062775 3176.0 215.070114 64588.0 225.05452 195829.0 235.039917 3695.0 242.057129 15845.0 243.065613 17725.0 245.39212 4132.0 247.895355 4852.0 253.049637 90179.0 256.898956 3242.0 259.51004 2852.0 271.059906 2012543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118260 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3',4'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O5/c16-10-6-5-8(7-11(10)17)15-14(19)13(18)9-3-1-2-4-12(9)20-15/h1-7,16-17,19H INCHIAUX=KPGMHZQXQVDYNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118260 SCANS=15825 54.634499 2392.0 57.480389 2262.0 58.499859 2504.0 58.64835 2698.0 63.777771 2563.0 72.200348 2563.0 80.72863 3165.0 92.406799 2583.0 93.035316 7543.0 118.68882 3452.0 121.029633 84345.0 122.271927 2448.0 147.270157 2505.0 149.024261 5481.0 209.064499 13373.0 213.056244 19436.0 241.050308 4341.0 269.046082 87195.0 375.053375 3262.0 462.702911 2605.0 474.915405 2897.0 508.10202 3552.0 516.805969 3558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118261 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lysergol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(CO)C=C2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15?/m0/s1 INCHIAUX=BIXJFIJYBLJTMK-MYHCZTBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118261 SCANS=15826 50.459419 3186.0 54.723721 3317.0 55.93465 4969.0 56.231312 3065.0 58.065609 3771.0 59.713051 3744.0 66.734734 2890.0 70.065392 25451.0 79.021584 7380.0 82.065536 6789.0 82.384117 3954.0 92.361954 5590.0 94.065132 12160.0 98.975677 7033.0 100.075867 6341.0 104.269508 5082.0 113.834106 4104.0 129.069534 6107.0 130.065353 17860.0 136.632477 3898.0 141.070053 6799.0 141.163055 3349.0 142.064957 4413.0 144.080673 89296.0 144.092545 4577.0 152.061432 4143.0 153.070084 26210.0 154.064926 98488.0 154.077759 5941.0 155.073227 32168.0 155.084839 3365.0 156.080627 63970.0 165.069656 60699.0 166.077286 20480.0 167.072861 91903.0 167.085907 35529.0 168.080612 415418.0 169.088684 6152.0 170.097137 30953.0 176.950775 5133.0 178.078018 7761.0 179.085999 44516.0 180.08049 358801.0 180.942947 4227.0 181.073578 6212.0 181.089951 33645.0 182.083252 499744.0 183.091782 17322.0 183.912094 6335.0 184.096695 4570.0 184.112122 19836.0 185.04689 7140.0 191.072891 95253.0 192.08046 323891.0 193.088531 242910.0 194.096344 552524.0 195.000595 4569.0 195.090805 7690.0 196.114029 45484.0 197.107101 1056393.0 201.922028 3687.0 203.936615 4273.0 204.080765 25719.0 205.088287 17008.0 206.096283 174195.0 207.091125 77467.0 208.098007 22145.0 208.113541 18304.0 209.106934 167783.0 209.129822 5211.0 210.091263 76838.0 210.112259 7511.0 212.106644 90163.0 212.128937 3364.0 213.114853 4820.0 213.431168 4049.0 213.920837 5774.0 221.107193 74746.0 222.114899 70424.0 223.122604 426065.0 224.107056 495194.0 224.130432 72979.0 225.138168 13251.0 228.137756 3518.0 235.123398 13701.0 237.138245 85064.0 239.117416 186625.0 240.12532 1448412.0 253.132599 7926.0 254.140671 20799.0 255.148727 9923694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118262 PEPMASS=298.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC#N)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C17H19N3O2/c1-13-2-3-15-14(11-17(21)22-16(15)10-13)12-20-8-6-19(5-4-18)7-9-20/h2-3,10-11H,5-9,12H2,1H3 INCHIAUX=QXWPVMFVJXLDGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118262 SCANS=15827 51.288399 2706.0 54.034229 3188.0 54.124512 2435.0 55.042278 5558.0 56.049938 179276.0 57.05777 6526.0 58.065571 54830.0 61.071499 2614.0 68.049881 17337.0 69.044998 6418.0 69.214493 2819.0 70.065483 537588.0 72.081093 66245.0 78.879883 3053.0 80.049637 4389.0 81.045151 5769.0 82.052788 88852.0 82.065163 12026.0 83.060593 236414.0 84.068497 3963.0 84.959976 3601.0 85.076424 13177.0 88.965973 2702.0 90.402267 2664.0 91.054413 13314.0 95.060493 15085.0 96.068108 27022.0 97.076057 2005925.0 98.083832 85030.0 99.091698 14485.0 103.053864 4098.0 104.285339 2774.0 105.069656 3890.0 106.465393 2758.0 110.071182 7040.0 111.091637 22741.0 112.099136 5722.0 115.05407 15041.0 117.069992 42915.0 119.08548 3137.0 123.079048 15817.0 124.08683 15398.0 125.094597 29091.0 128.06163 45699.0 129.069778 52503.0 131.08548 16328.0 133.064835 5763.0 143.085709 6578.0 145.064697 271235.0 147.080093 20696.0 155.059631 3085.0 157.971603 2960.0 159.080246 25089.0 160.051071 4594.0 161.059769 3749.0 169.088226 3484.0 170.095184 3419.0 171.080368 6206.0 172.11171 3235.0 173.059921 47847.0 173.083252 4073.0 174.090851 5594.0 175.047211 3010.0 175.0755 12166.0 186.091248 37732.0 187.074829 10621.0 188.107346 5180.0 200.070526 4345.0 200.106979 18060.0 214.08551 48671.0 216.101425 31013.0 226.085556 14234.0 228.10173 80705.0 229.133148 3372.0 256.12027 12875.0 271.143646 1692720.0 298.154388 700722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118263 PEPMASS=320.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC#N)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C17H19N3O2/c1-13-2-3-15-14(11-17(21)22-16(15)10-13)12-20-8-6-19(5-4-18)7-9-20/h2-3,10-11H,5-9,12H2,1H3 INCHIAUX=QXWPVMFVJXLDGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118263 SCANS=15828 54.346661 2243.0 56.021721 2485.0 56.049889 16756.0 58.065521 4080.0 66.741867 2975.0 70.062012 3020.0 70.065491 44885.0 73.95089 2417.0 74.401428 2892.0 77.51136 2558.0 82.05249 4258.0 84.959763 2600.0 92.375923 3254.0 97.07605 203533.0 118.654823 2634.0 120.065453 2332.0 122.969131 2429.0 138.685471 2142.0 156.423416 2842.0 214.085388 4410.0 228.1017 9370.0 271.143005 32320.0 293.125641 70321.0 311.136475 12696.0 320.136353 745653.0 334.151459 3441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118264 PEPMASS=441.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST082265 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 INCHIAUX=VYZPGMGWYUEREY-LCLDLZHKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118264 SCANS=15829 52.039539 2482.0 54.220119 2672.0 57.707458 2824.0 79.054298 3598.0 83.01046 11189.0 90.976593 3071.0 92.357964 2709.0 100.08493 2795.0 104.263702 3435.0 105.849678 2993.0 107.085602 3899.0 128.344788 3138.0 167.524078 3681.0 185.361359 2739.0 229.916306 3264.0 262.293335 2736.0 321.218872 35730.0 353.141083 2913.0 381.239685 211168.0 422.263733 4316.0 441.260895 3286905.0 446.792206 3195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118265 PEPMASS=441.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST082265 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 INCHIAUX=VYZPGMGWYUEREY-LCLDLZHKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118265 SCANS=15830 57.394161 2569.0 73.951889 3001.0 92.376663 3172.0 104.285477 3048.0 122.231812 2725.0 136.21199 2936.0 185.698761 3081.0 191.888443 2661.0 321.217651 20329.0 381.239532 119319.0 422.269043 5918.0 441.261047 2011560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118266 PEPMASS=419.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST082265 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 INCHIAUX=VYZPGMGWYUEREY-LCLDLZHKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118266 SCANS=15831 55.05468 2848.0 59.26112 2464.0 67.054787 13596.0 73.957649 2944.0 79.054573 9631.0 81.070236 25053.0 85.065117 39558.0 90.916893 2166.0 91.054657 9825.0 91.253937 2239.0 92.381042 3023.0 93.070168 18268.0 95.085648 15883.0 96.944107 2169.0 96.952133 2517.0 98.975113 2851.0 105.069977 25912.0 107.085762 23130.0 109.101387 14469.0 117.070068 5870.0 119.085312 21783.0 121.101433 14256.0 123.116859 3702.0 131.085403 22561.0 133.101395 14994.0 135.117065 14037.0 140.519409 2887.0 143.085861 13914.0 145.101501 23177.0 147.116913 19540.0 149.133331 5477.0 157.101532 5789.0 159.117188 32120.0 161.132935 12251.0 169.101089 3581.0 171.117386 18719.0 173.132629 17758.0 183.116745 3059.0 185.133179 10517.0 187.149673 4643.0 189.12825 19645.0 197.131409 3564.0 199.14827 11275.0 206.498871 2838.0 211.148849 2962.0 215.181381 3759.0 217.160065 3382.0 225.164108 12933.0 241.132706 2863.0 253.195053 5487.0 255.210693 11869.0 281.226074 72905.0 299.236969 149640.0 337.410461 2574.0 359.258209 64967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118267 PEPMASS=419.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST082265 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C25H38O5/c1-14(26)20-8-9-21-19-7-6-17-12-18(29-15(2)27)10-11-24(17,4)22(19)13-23(25(20,21)5)30-16(3)28/h17-23H,6-13H2,1-5H3/t17-,18-,19+,20-,21+,22+,23+,24+,25-/m1/s1 INCHIAUX=VYZPGMGWYUEREY-LCLDLZHKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118267 SCANS=15832 53.639709 2477.0 65.177719 2070.0 69.070374 2516.0 79.054482 3233.0 81.070312 5674.0 82.380096 2866.0 85.065086 4835.0 92.355118 2570.0 93.069977 3462.0 98.97538 4583.0 105.069817 5161.0 107.085251 3930.0 116.98542 3635.0 120.136703 2213.0 142.461792 2304.0 157.101868 3156.0 161.13208 2537.0 171.117126 5544.0 195.592316 2466.0 210.140121 2968.0 281.2258 18156.0 299.237366 31669.0 341.250885 2382.0 359.256409 14500.0 419.216461 16921.0 419.272736 2775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118268 PEPMASS=264.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=HHMXQTYZWQORAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118268 SCANS=15833 63.895222 2084.0 82.065857 9974.0 93.034554 33276.0 95.013771 5778.0 104.309143 2192.0 108.022003 17045.0 118.683113 2902.0 120.045288 14868.0 125.342201 2413.0 148.040527 87290.0 149.050858 2174.0 150.056107 5093.0 150.512665 2415.0 151.039566 2435.0 162.056213 133448.0 205.111115 2704.0 210.092743 2640.0 210.110718 4318.0 220.134445 249135.0 243.987778 8111.0 264.124329 1104866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118269 PEPMASS=266.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=HHMXQTYZWQORAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118269 SCANS=15834 51.023609 2797.0 53.039162 61634.0 55.018372 2472.0 55.054729 3098.0 60.795021 2690.0 68.026031 19240.0 68.997353 2464.0 77.039047 3016.0 79.018188 12699.0 79.054672 19889.0 81.033768 10551.0 84.959824 3574.0 86.096733 51984.0 92.025742 45500.0 95.04924 30364.0 95.454643 2324.0 96.021133 3608.0 104.294083 3440.0 105.045059 4183.0 107.049026 9229.0 111.043869 2889.0 123.044746 3087.0 125.059677 86216.0 131.294327 2793.0 134.638626 3377.0 135.044052 3264323.0 135.450043 3369.0 156.517456 2552.0 159.837296 2512.0 220.134491 3200.0 220.906693 2517.0 248.125778 2591.0 266.139313 21676.0 266.172668 18073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118270 PEPMASS=288.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=HHMXQTYZWQORAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118270 SCANS=15835 60.540939 2805.0 66.747299 2603.0 72.937866 2174.0 73.958603 2640.0 104.289772 3320.0 107.981712 1927.0 135.044144 3927.0 136.219162 3102.0 157.987839 3167.0 175.037094 9344.0 288.120392 630029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118271 PEPMASS=529.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]-4-methylpentanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(2)8-12(14(17)18)15-13(16)10-4-6-11(19-3)7-5-10/h4-7,9,12H,8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=HHMXQTYZWQORAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118271 SCANS=15836 53.439171 2648.0 53.441811 2805.0 57.61702 2494.0 62.091511 2864.0 82.065903 3092.0 87.136017 2638.0 93.034172 20763.0 108.021637 15476.0 120.045433 5488.0 148.040543 48069.0 150.056351 5331.0 158.004578 3567.0 162.056183 90042.0 162.070099 3408.0 204.102737 3088.0 205.11113 13109.0 209.098587 11467.0 220.134476 158062.0 261.890808 2875.0 264.124329 1056954.0 315.35907 3041.0 431.727814 2906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118272 PEPMASS=385.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxyphenyl 4-[(3-methoxyphenyl)carbonyl]piperazinyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)c1 INCHI=InChI=1S/C21H24N2O5/c1-26-16-7-4-6-15(14-16)20(24)22-10-12-23(13-11-22)21(25)17-8-5-9-18(27-2)19(17)28-3/h4-9,14H,10-13H2,1-3H3 INCHIAUX=GSOQOOJRRSBXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118272 SCANS=15837 50.01564 6213.0 50.072369 3364.0 51.02351 15773.0 53.039059 48600.0 55.01833 6755.0 58.75214 3515.0 59.941021 3722.0 64.031181 4619.0 65.039139 7927.0 66.046722 17855.0 68.026093 31992.0 68.997612 5436.0 77.03862 30038.0 79.018204 20612.0 79.054512 248010.0 81.033836 32182.0 81.070198 62156.0 82.392647 3690.0 83.049438 5172.0 91.05442 20867.0 91.061043 3722.0 92.025757 79998.0 94.041313 39559.0 95.049294 103943.0 104.280823 5227.0 105.033836 27914.0 105.044563 27846.0 107.012268 25268.0 107.049187 57887.0 108.020576 16113.0 109.028427 812440.0 109.064774 160765.0 109.073151 8185.0 111.043892 7625.0 113.336311 3731.0 119.012787 18604.0 121.028412 372002.0 122.036186 1340828.0 125.059608 200626.0 133.028122 5439.0 135.044037 744013.0 135.054779 47393.0 137.0233 374005.0 137.035583 6012.0 137.059174 28110.0 143.192154 4336.0 149.023193 24130.0 150.031052 432926.0 153.018051 4296.0 165.054596 11448975.0 165.605286 4331.0 168.041504 521300.0 183.064957 37244.0 208.746674 7828.0 210.112579 4792.0 225.112381 5187.0 385.174957 363235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118273 PEPMASS=407.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxyphenyl 4-[(3-methoxyphenyl)carbonyl]piperazinyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)c1 INCHI=InChI=1S/C21H24N2O5/c1-26-16-7-4-6-15(14-16)20(24)22-10-12-23(13-11-22)21(25)17-8-5-9-18(27-2)19(17)28-3/h4-9,14H,10-13H2,1-3H3 INCHIAUX=GSOQOOJRRSBXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118273 SCANS=15838 65.238708 3145.0 66.738541 3060.0 71.029541 3088.0 87.965607 2719.0 88.073257 3043.0 92.239738 3124.0 92.380051 2984.0 110.690918 2862.0 166.609161 2913.0 362.027435 3984.0 392.133942 6348.0 407.157227 4395334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118274 PEPMASS=546.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-[2-(3,4-diethoxyphenyl)ethyl]-1,3-dimethyl-1,3,5-trihydro-4-im idazolino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCn2c(C34CC5CC(CC(C5)C3)C4)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC INCHI=InChI=1S/C31H39N5O4/c1-5-39-23-8-7-19(14-24(23)40-6-2)9-10-35-25(31-15-20-11-21(16-31)13-22(12-20)17-31)18-36-26-27(32-29(35)36)33(3)30(38)34(4)28(26)37/h7-8,14,18,20-22H,5-6,9-13,15-17H2,1-4H3 INCHIAUX=YOZDAHIPRRIQRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118274 SCANS=15839 57.034031 3907.0 65.038902 58348.0 67.054558 44876.0 67.478188 3747.0 69.033798 5836.0 69.070229 7823.0 73.328323 4159.0 79.054443 144497.0 81.070038 87188.0 82.39341 6136.0 86.787453 4133.0 91.054321 2056547.0 92.373688 5412.0 93.069908 250978.0 93.076668 8929.0 103.053886 8577.0 107.048843 54384.0 107.085426 157370.0 109.064713 268142.0 118.64621 3865.0 119.049072 1591277.0 119.085876 20330.0 121.064659 115053.0 123.043922 18718.0 132.081879 4846.0 135.04335 6422.0 135.116638 532361.0 136.051819 92797.0 137.059616 6365748.0 137.175812 4281.0 147.080048 6731.0 149.059525 51418.0 149.096786 16737.0 160.075638 31149.0 163.075546 24361.0 164.08313 98441.0 165.090866 3530638.0 191.105743 7750.0 193.121979 599519.0 228.149963 5027.0 239.092972 5821.0 269.176361 9694.0 296.112701 38245.0 297.172302 10324.0 353.18335 28045.0 354.188751 29458.0 355.178772 5164.0 396.010437 4788.0 489.281372 45925.0 546.306641 6073718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118275 PEPMASS=568.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-8-[2-(3,4-diethoxyphenyl)ethyl]-1,3-dimethyl-1,3,5-trihydro-4-im idazolino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCn2c(C34CC5CC(CC(C5)C3)C4)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC INCHI=InChI=1S/C31H39N5O4/c1-5-39-23-8-7-19(14-24(23)40-6-2)9-10-35-25(31-15-20-11-21(16-31)13-22(12-20)17-31)18-36-26-27(32-29(35)36)33(3)30(38)34(4)28(26)37/h7-8,14,18,20-22H,5-6,9-13,15-17H2,1-4H3 INCHIAUX=YOZDAHIPRRIQRA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118275 SCANS=15840 55.392521 3671.0 59.089722 2867.0 68.548828 3635.0 90.976547 4100.0 116.620644 3763.0 122.959167 3511.0 129.965118 3628.0 151.695587 3256.0 157.026062 3924.0 276.779327 3512.0 296.202484 3292.0 336.94577 3321.0 349.647003 3615.0 539.250061 7526.0 568.288757 6244008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118276 PEPMASS=441.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-1-methyl-4,6-dioxo-1,2,3,5,3a ,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)c1O INCHI=InChI=1S/C23H24N2O7/c1-4-32-15-11-7-8-12(19(15)26)18-16-17(23(2,24-18)22(29)30)21(28)25(20(16)27)13-9-5-6-10-14(13)31-3/h5-11,16-18,24,26H,4H2,1-3H3,(H,29,30) INCHIAUX=ZELOXWZXUZMIEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118276 SCANS=15841 53.039051 27414.0 55.05468 26577.0 62.887032 2701.0 65.03904 13605.0 67.054626 15396.0 69.033661 3790.0 70.065514 242209.0 71.049637 3756.0 80.049744 77397.0 81.033707 41542.0 81.057457 16456.0 82.065376 45705.0 91.054329 20255.0 92.049461 3418.0 93.033524 6028.0 94.065147 24847.0 95.049179 14790.0 96.04438 6757.0 98.060089 319388.0 99.043892 15670.0 103.054153 259308.0 107.048828 6000.0 108.044273 72254.0 109.028419 12950.0 109.052101 47265.0 110.060066 40385.0 111.044098 50175.0 114.055191 5592.0 118.065521 23435.0 118.688828 3447.0 119.049049 19810.0 121.064667 17242.0 122.035767 4395.0 122.060081 46855.0 123.04393 70694.0 123.067398 6078.0 124.039124 7846.0 124.075752 176976.0 125.02317 3466.0 129.069489 13224.0 131.049149 354437.0 134.059799 6500.0 135.031281 21364.0 135.043839 14976.0 135.546417 3246.0 136.039444 30392.0 136.075592 6238.0 136.246109 3997.0 137.022644 3478.0 137.047089 74599.0 137.05957 35934.0 138.054977 103028.0 138.066437 6958.0 139.038879 31837.0 144.080887 41888.0 145.064987 15086.0 146.060043 44364.0 147.044098 121503.0 148.075592 7718.0 149.059692 109680.0 150.054886 58446.0 150.06723 5892.0 151.075943 34930.0 153.01825 5655.0 157.06485 13403.0 159.044235 73228.0 160.075775 29820.0 161.045807 4360.0 161.059738 4690.0 161.083527 4058.0 162.05481 209732.0 162.090393 12296.0 163.039673 3572.0 163.062286 20163.0 163.075745 11316.0 164.070419 58872.0 165.077881 5324.0 165.091492 4651.0 166.086136 150913.0 167.069977 20417.0 167.429581 3878.0 172.05072 5706.0 172.075577 88390.0 173.05954 35130.0 174.090607 3440.0 175.038956 77642.0 175.06015 6431.0 175.075851 63800.0 176.070068 22550.0 176.106628 3730.0 177.091019 125664.0 178.086609 4490.0 187.038864 21368.0 188.071365 22641.0 189.078049 145902.0 189.095795 6972.0 190.086166 354940.0 191.093857 29100.0 192.065796 7458.0 192.102127 43756.0 200.07045 19460.0 201.090729 93618.0 202.086975 3663.0 203.035156 7714.0 203.070236 114756.0 203.117447 17643.0 204.065948 28237.0 204.101822 6156.0 205.085449 22168.0 206.116959 3527.0 215.054138 4135.0 215.07312 11113.0 216.065369 31460.0 217.073837 15708.0 218.080017 18015.0 218.117401 280952.0 230.081757 3694.0 231.06456 30487.0 232.097702 23939.0 236.091858 8033.0 238.106598 14132.0 244.09613 44598.0 246.112259 46623.0 247.107452 188106.0 247.1362 6671.0 257.090729 23824.0 272.128204 12399.0 276.08786 14115.0 288.102051 3307.0 290.102753 7977.0 303.095947 12027.0 318.097992 13058.0 336.123718 3289.0 354.132843 76268.0 367.166016 5716.0 369.180634 158912.0 372.14389 4624.0 378.135223 4459.0 395.159454 351749.0 397.175476 95339.0 417.964844 3391.0 441.164978 1214287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118277 PEPMASS=439.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-1-methyl-4,6-dioxo-1,2,3,5,3a ,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)c1O INCHI=InChI=1S/C23H24N2O7/c1-4-32-15-11-7-8-12(19(15)26)18-16-17(23(2,24-18)22(29)30)21(28)25(20(16)27)13-9-5-6-10-14(13)31-3/h5-11,16-18,24,26H,4H2,1-3H3,(H,29,30) INCHIAUX=ZELOXWZXUZMIEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118277 SCANS=15842 55.36142 2224.0 66.76384 3034.0 86.02462 22854.0 96.045113 2679.0 105.13279 2833.0 107.037773 95769.0 109.029404 3143.0 118.02964 4868.0 121.029602 9948.0 122.03775 19374.0 122.061119 57454.0 123.045486 21317.0 134.024902 18821.0 135.0327 14778.0 136.040436 22437.0 144.045654 5952.0 147.044922 2568.0 161.04808 10334.0 163.064011 44429.0 164.072067 75862.0 164.691559 2677.0 174.032455 15388.0 176.071701 4531.0 189.080093 3848.0 191.082779 67757.0 192.10347 70501.0 203.071487 16494.0 204.06662 13015.0 213.066254 2784.0 217.072327 2845.0 230.082474 59595.0 230.122345 3237.0 236.09317 40105.0 245.093552 71424.0 246.114594 3708.0 301.095093 2690.0 341.150513 34050.0 352.116882 3727.0 395.162262 47754.0 439.152374 5567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118278 PEPMASS=463.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3-ethoxy-2-hydroxyphenyl)-5-(2-methoxyphenyl)-1-methyl-4,6-dioxo-1,2,3,5,3a ,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(c4ccccc4OC)C(=O)C23)c1O INCHI=InChI=1S/C23H24N2O7/c1-4-32-15-11-7-8-12(19(15)26)18-16-17(23(2,24-18)22(29)30)21(28)25(20(16)27)13-9-5-6-10-14(13)31-3/h5-11,16-18,24,26H,4H2,1-3H3,(H,29,30) INCHIAUX=ZELOXWZXUZMIEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118278 SCANS=15843 51.56081 2833.0 60.559158 2346.0 82.42173 2984.0 104.316139 3448.0 151.075043 4355.0 156.138916 2981.0 168.566879 2881.0 173.057297 336855.0 189.101822 50054.0 204.102036 2704.0 211.08371 31495.0 213.051636 4753.0 216.099045 5626.0 226.046463 17438.0 229.093979 24223.0 254.077911 11183.0 260.08905 288340.0 267.087433 2802.0 268.096588 12659.0 269.089447 78601.0 270.111053 5185.0 281.088776 12209.0 296.13031 3937.0 298.065796 2905.0 318.110321 10830.0 336.120758 34446.0 375.106384 5528.0 376.115234 52503.0 391.162445 23885.0 417.143005 14329.0 419.157013 81344.0 441.164307 6333.0 445.138367 5236.0 463.147064 1358398.0 483.136688 4036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118279 PEPMASS=265.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Magnolol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=VVOAZFWZEDHOOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118279 SCANS=15844 57.976391 2317.0 61.114182 2692.0 73.977959 2657.0 94.549942 2536.0 95.463463 2280.0 96.960037 16139.0 137.485031 3100.0 196.088181 2876.0 210.362381 4797.0 223.075546 9485.0 245.096786 53298.0 247.112183 135545.0 265.122833 648570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118280 PEPMASS=267.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Magnolol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=VVOAZFWZEDHOOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118280 SCANS=15845 51.72224 2443.0 55.018261 2542.0 59.839401 2243.0 69.070107 2734.0 75.628967 2009.0 76.928307 2498.0 97.904373 2342.0 98.983879 4942.0 107.048828 3258.0 133.064102 4207.0 141.069916 3686.0 145.063248 2533.0 153.069901 4058.0 155.085037 3534.0 161.62439 2009.0 165.069702 19834.0 166.076813 2768.0 167.085251 2505.0 169.065552 3954.0 171.078323 2456.0 172.422852 2521.0 178.077301 5431.0 179.085281 17039.0 180.090561 2861.0 181.064072 13197.0 182.072174 14118.0 183.080078 30626.0 184.050171 2576.0 193.064316 14140.0 193.100922 9771.0 195.080338 5257.0 196.089005 8504.0 197.059464 156261.0 197.095383 14822.0 198.067261 12648.0 198.103516 2639.0 199.075317 4770.0 207.080109 28941.0 208.087082 3809.0 209.095917 4535.0 210.067352 50635.0 211.074951 125306.0 211.110046 3823.0 216.093216 5029.0 219.079636 15063.0 220.086517 4953.0 221.095642 11535.0 223.074478 25022.0 224.082733 12064.0 225.09053 49580.0 226.098557 104933.0 232.087662 3169.0 234.103806 3660.0 237.089508 3867.0 238.098236 23231.0 238.125168 2372.0 239.106064 79471.0 249.125946 8202.0 267.13739 285784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118281 PEPMASS=406.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(3-nitrophenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C19H16F3N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26) INCHIAUX=LVYDWCHLXYSJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118281 SCANS=15846 55.48745 2638.0 56.312618 2905.0 72.440483 2714.0 84.990334 45414.0 86.45237 2854.0 108.021584 6298.0 116.532997 2560.0 119.073303 2507.0 122.024773 13246.0 125.561203 2227.0 165.030228 280008.0 214.047989 6112.0 228.063354 2766.0 334.326233 2638.0 356.090485 2834.0 406.101776 1166430.0 420.126587 2882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118282 PEPMASS=408.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(3-nitrophenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C19H16F3N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26) INCHIAUX=LVYDWCHLXYSJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118282 SCANS=15847 53.654678 3674.0 64.753151 3543.0 76.031052 4272.0 80.049667 6277.0 81.033669 19653.0 82.408737 6406.0 91.053993 8706.0 92.026039 3624.0 92.389236 4327.0 103.054161 32489.0 104.049316 4174.0 105.069344 3793.0 109.0448 6801.0 115.054314 60345.0 116.049652 7118.0 116.061974 5995.0 117.057152 24270.0 128.050766 9585.0 128.061859 145902.0 129.069824 698215.0 130.064896 58723.0 131.072556 4756.0 132.044067 8029.0 132.08078 34868.0 133.044876 14596.0 133.06427 5433.0 135.06012 23725.0 136.015488 208095.0 136.039017 9626.0 141.057419 47671.0 142.064774 5269.0 143.060516 4477.0 143.072891 6090.0 144.080734 117753.0 145.064774 8382.0 145.08847 231081.0 146.05986 5309.0 147.059509 5480.0 148.055603 8307.0 148.075333 7416.0 149.076248 32484.0 150.018494 241403.0 154.065277 46793.0 155.060349 12191.0 155.072891 50738.0 156.067932 124719.0 156.080734 623153.0 157.088593 622875.0 158.060059 177679.0 159.069809 59861.0 160.076157 60275.0 161.063492 198039.0 169.076279 5450.0 170.083923 25632.0 171.091614 306234.0 172.076065 20931.0 172.099457 89332.0 173.083603 152564.0 173.100113 6074.0 174.071869 16511.0 174.0914 64054.0 175.036636 19872.0 175.079895 8385.0 176.086975 253623.0 179.057617 118614.0 179.07341 6434.0 182.060349 8773.0 184.085541 37902.0 186.079407 6329.0 187.086578 37206.0 188.094696 122439.0 193.060577 195728.0 199.036057 18426.0 201.037506 92707.0 202.047256 17625.0 202.065781 118193.0 207.048904 23578.0 210.960114 6720.0 210.983658 5119.0 214.04715 218119.0 215.04982 6818.0 215.068253 31858.0 216.063522 26241.0 222.072922 16650.0 225.052292 68153.0 227.055115 3068753.0 228.062195 7366.0 229.065918 14500.0 240.063477 35934.0 241.07103 77307.0 241.102203 8880.0 242.078476 12222649.0 243.058777 7762.0 263.116241 6336.0 268.119659 7885.0 275.117157 7215.0 280.122711 5369.0 307.107819 5207.0 308.113953 34888.0 322.118042 446118.0 324.110138 88123.0 391.089844 36410.0 408.116119 501770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118283 PEPMASS=452.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(3-nitrophenyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C19H16F3N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26) INCHIAUX=LVYDWCHLXYSJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118283 SCANS=15848 82.420021 2870.0 92.401978 2746.0 104.31517 3524.0 112.65155 2382.0 114.290901 2704.0 150.249268 2590.0 154.213013 2629.0 165.030472 18169.0 208.529922 3050.0 208.548904 5299.0 321.044189 2754.0 396.541229 2755.0 406.101959 91959.0 410.324707 2446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118284 PEPMASS=407.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(3-nitrophenyl)carboxamide CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C19H16F3N3O4/c1-11-15(16-10-14(29-19(20,21)22)5-6-17(16)24-11)7-8-23-18(26)12-3-2-4-13(9-12)25(27)28/h2-6,9-10,24H,7-8H2,1H3,(H,23,26) INCHIAUX=LVYDWCHLXYSJFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118284 SCANS=15849 76.031357 2733.0 81.033592 2895.0 100.917084 2365.0 103.054443 2485.0 129.069794 3812.0 136.015503 58925.0 137.019089 27472.0 144.080399 11681.0 145.065277 2763.0 148.998291 2982.0 150.018723 146962.0 151.02211 74318.0 154.065094 5578.0 155.071762 12070.0 156.080399 38533.0 169.076126 6452.0 170.079773 9577.0 172.075745 26135.0 172.730637 2868.0 214.047226 83725.0 215.052902 11051.0 228.062958 393510.0 229.064056 3667.0 240.063034 299629.0 241.070679 1063322.0 242.078629 29654.0 256.081512 30440.0 257.084717 43037.0 321.105682 3622.0 407.040588 4020.0 407.103241 119650.0 407.280273 6026.0 716.826599 2657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118285 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-methoxyflavanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(=O)c2ccccc2OC1c1ccc(O)cc1 INCHI=InChI=1S/C16H14O4/c1-19-16-14(18)12-4-2-3-5-13(12)20-15(16)10-6-8-11(17)9-7-10/h2-9,15-17H,1H3 INCHIAUX=ARFRWVLNDNZOTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118285 SCANS=15850 53.00288 34066.0 55.018391 259390.0 60.525902 32578.0 63.023449 54863.0 65.03904 5819436.0 66.133842 32068.0 68.997551 131431.0 69.034248 30145.0 77.03891 156246.0 78.046753 41339.0 80.02594 148394.0 82.447273 33928.0 89.03875 1834999.0 91.054413 1154732.0 93.033661 3434785.0 93.070251 37754.0 95.049301 2796637.0 98.036308 639081.0 102.734047 28485.0 103.054207 228425.0 104.265213 57248.0 105.033157 231693.0 106.040939 64547.0 107.049156 642052.0 108.021156 51027.0 109.027893 39462.0 110.036377 262957.0 111.044067 1844114.0 117.033546 6488138.0 118.041481 46887.0 119.0494 752859.0 121.028503 66188908.0 121.374329 34557.0 122.035667 55666.0 123.043938 476329.0 125.059669 432995.0 129.033707 467072.0 131.048798 128531.0 133.028961 43203.0 134.03627 811051.0 135.04422 750941.0 136.05188 401328.0 137.022873 32034.0 137.059952 639016.0 139.027969 85014.0 139.039062 743541.0 141.070038 127860.0 145.028488 10431164.0 147.044083 11746107.0 149.059708 2773321.0 151.038803 182701.0 151.075211 641381.0 153.054626 235666.0 153.070145 189293.0 154.07756 137914.0 155.085556 203055.0 157.039124 123878.0 160.07962 35389.0 162.031616 325983.0 163.039093 951766.0 165.06987 3109977.0 166.076859 63832.0 167.085434 63234.0 168.057968 66355.0 169.065048 153849.0 177.054657 8263277.0 179.086044 48900.0 181.064835 352868.0 182.072861 545631.0 183.080063 527484.0 185.059433 54258.0 186.055038 157666.0 192.009415 59846.0 192.056335 52399.0 193.064774 1650652.0 194.072296 403156.0 195.080292 44124.0 196.052078 163484.0 197.059204 71829.0 200.082886 39736.0 205.065186 63533.0 209.059418 70177.0 210.020279 187727.0 210.06749 1265608.0 211.07486 542062.0 211.342255 45549.0 213.054626 1166170.0 220.052933 38976.0 221.059631 1253196.0 222.066864 165468.0 225.054825 79056.0 225.09108 2208337.0 226.062454 507909.0 227.066147 886736.0 228.067978 4185461.0 229.086349 145902.0 237.054352 295427.0 238.062256 566529.0 239.07048 415797.0 240.078278 51889.0 241.049469 1385813.0 243.100555 177224.0 253.085663 2254154.0 255.064499 795576.0 256.072693 4372041.0 271.095886 57608592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118286 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-3'-methoxyflavanone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(=O)c2ccccc2OC1c1ccc(O)cc1 INCHI=InChI=1S/C16H14O4/c1-19-16-14(18)12-4-2-3-5-13(12)20-15(16)10-6-8-11(17)9-7-10/h2-9,15-17H,1H3 INCHIAUX=ARFRWVLNDNZOTL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118286 SCANS=15851 51.31377 2204.0 53.039021 2779.0 54.53941 2245.0 56.871029 2441.0 56.96521 2360.0 57.92728 3113.0 58.960911 3796.0 60.53067 3071.0 63.200451 2498.0 63.51643 2085.0 67.054901 3486.0 68.997543 18265.0 69.484367 2200.0 76.521477 2435.0 79.05452 5181.0 81.954399 2354.0 82.391487 2786.0 85.00943 2368.0 92.21347 2401.0 94.074944 2288.0 95.049232 12160.0 98.984322 25880.0 103.054314 66974.0 104.268021 2491.0 104.279747 2553.0 105.033607 12014.0 107.049507 4325.0 123.043823 9020.0 129.033585 76028.0 138.821274 2336.0 141.055191 3136.0 151.039093 225610.0 165.069778 21590.0 167.085419 5878.0 169.049973 33880.0 171.072311 2286.0 178.077652 2737.0 179.085236 3001.0 197.09584 3755.0 210.067902 10260.0 221.059814 4699.0 225.091217 16388.0 238.062439 20790.0 251.071487 4355.0 253.085892 1643640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118287 PEPMASS=322.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-chlorophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2Cl)cc(OC)c1OC INCHI=InChI=1S/C16H16ClNO4/c1-20-13-8-10(9-14(21-2)15(13)22-3)16(19)18-12-7-5-4-6-11(12)17/h4-9H,1-3H3,(H,18,19) INCHIAUX=XXKFIILUUJFHPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118287 SCANS=15852 53.039131 22445.0 60.538601 2824.0 65.039124 38590.0 73.953697 3734.0 75.044296 3454.0 79.054512 55217.0 81.033783 29566.0 81.070198 32671.0 90.034012 19851.0 91.054337 14037.0 93.033531 32743.0 94.041443 15293.0 95.049278 20238.0 96.057091 27370.0 97.065613 4085.0 98.999481 40455.0 104.285782 3571.0 106.375816 2655.0 107.049217 12634.0 108.056671 5911.0 109.028061 10457.0 109.064774 71970.0 111.044258 33009.0 111.080727 5898.0 113.0597 5001.0 122.036186 38553.0 123.043961 26175.0 124.051964 74527.0 125.059509 14161.0 125.381172 2662.0 126.010483 429092.0 128.046524 10677.0 137.023315 6199.0 137.059494 25395.0 138.067505 152200.0 139.038986 254786.0 139.075272 95439.0 141.018585 17784.0 143.070099 2966.0 151.038727 14685.0 152.046707 94932.0 154.00563 104676.0 154.062408 1400532.0 156.042038 23083.0 169.085831 642647.0 184.036377 9936.0 185.081009 5748.0 195.06514 495758.0 322.083588 639416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118288 PEPMASS=352.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C19H17N3O2S/c1-2-12-22(14-8-4-3-5-9-14)17(23)13-25-19-20-16-11-7-6-10-15(16)18(24)21-19/h2-11H,1,12-13H2,(H,20,21,24) INCHIAUX=KOGVWBGSUZZTTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118288 SCANS=15853 52.785351 3277.0 53.039051 13283.0 55.01825 4141.0 55.054668 24788.0 66.619926 2999.0 71.068176 2845.0 77.039009 5570.0 82.138313 3681.0 91.054207 29345.0 93.057327 199419.0 104.049232 35097.0 105.033333 14264.0 106.064957 59716.0 117.057327 28829.0 118.065048 57824.0 130.065964 4311.0 132.044296 1990837.0 134.096252 438861.0 144.080704 4819.0 146.096176 20544.0 147.055313 11141.0 150.054764 504283.0 158.525665 3116.0 160.0755 4042.0 162.000656 20824.0 172.075485 5443.0 191.027023 364329.0 200.43663 3017.0 209.166702 2810.0 219.021927 1514409.0 268.698273 2681.0 279.25354 2814.0 283.356354 3043.0 352.109772 90336.0 356.075867 3312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118289 PEPMASS=350.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C19H17N3O2S/c1-2-12-22(14-8-4-3-5-9-14)17(23)13-25-19-20-16-11-7-6-10-15(16)18(24)21-19/h2-11H,1,12-13H2,(H,20,21,24) INCHIAUX=KOGVWBGSUZZTTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118289 SCANS=15854 57.971951 5321.0 57.97525 156927.0 92.050377 24287.0 92.372932 4553.0 102.034737 20842.0 104.279327 3292.0 106.257851 2554.0 116.03904 3493.0 118.029747 2757.0 130.065552 4455.0 132.081772 126709.0 145.040512 420793.0 159.055664 4732.0 161.035278 10328.0 162.001785 3628.0 176.022659 4375.0 176.400497 2515.0 177.012543 94586.0 189.012512 637449.0 190.020187 70420.0 190.038452 36329.0 217.007385 1278007.0 233.072235 11695.0 234.080627 3139.0 267.059418 77587.0 276.113373 4011.0 350.097015 96861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118290 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C19H17N3O2S/c1-2-12-22(14-8-4-3-5-9-14)17(23)13-25-19-20-16-11-7-6-10-15(16)18(24)21-19/h2-11H,1,12-13H2,(H,20,21,24) INCHIAUX=KOGVWBGSUZZTTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118290 SCANS=15855 60.41489 2600.0 63.91713 2192.0 101.727768 2688.0 104.967453 2638.0 118.640717 2558.0 185.373138 2686.0 194.794662 2501.0 213.009415 14816.0 241.003876 100381.0 241.031754 3472.0 374.092682 934243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118291 PEPMASS=415.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxyethy l)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H23ClN2O4/c1-14-18(13-21(26)24-10-11-28-2)19-12-17(29-3)8-9-20(19)25(14)22(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,26) INCHIAUX=IPWLVCQJIAIMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118291 SCANS=15856 50.015591 146737.0 51.023418 73986.0 53.00251 4393.0 55.01828 25346.0 59.04958 28228.0 60.538311 4768.0 60.98439 20114.0 62.963551 16803.0 70.806839 3782.0 72.984154 6810.0 73.953293 4198.0 74.015419 18562.0 75.023109 133531.0 76.075951 832142.0 77.791077 4248.0 79.018066 169560.0 80.025757 6076.0 80.262527 4214.0 80.719841 4129.0 83.012993 4657.0 84.98391 5054.0 86.060242 63227.0 86.999763 1040463.0 88.978851 16762.0 93.033401 25169.0 94.041428 8635.0 98.036507 7477.0 102.091217 5664.0 108.020088 6414.0 110.999153 77951.0 111.043663 47361.0 114.994583 106929.0 118.086311 72983.0 118.658493 5127.0 119.085312 9212.0 126.994431 9870.0 129.010025 321794.0 138.572952 17589.0 138.994431 17413666.0 139.004776 719170.0 139.417664 15160.0 152.025116 5996.0 157.004654 19050.0 159.068054 35729.0 160.07579 45542.0 174.091141 727751.0 182.036362 39224.0 201.078461 8954.0 201.100128 4895.0 202.086411 35023.0 204.080246 6785.0 214.062485 39877.0 229.095886 9096.0 232.135498 6370.0 234.09111 19998.0 235.098877 87775.0 243.112259 19258.0 244.119858 5307.0 245.127991 19101.0 246.091827 5507.0 248.070145 4730.0 248.107819 4692.0 252.057205 6949.0 257.128845 23971.0 259.143372 27840.0 261.12381 13179.0 262.086151 22836.0 263.09491 9125.0 268.053833 6065.0 270.067474 277720.0 276.101868 5007.0 277.109009 6600.0 279.04541 4437.0 281.059204 8494.0 282.03067 48722.0 282.064301 12681.0 284.082611 17113.0 296.046936 40993.0 297.053864 32455.0 298.063019 50096.0 301.050476 4725.0 312.077728 2146211.0 314.093872 7460.0 323.057861 5060.0 324.065002 24104.0 337.071625 21441.0 338.079315 9309.0 340.072418 57480.0 341.102142 4998.0 350.080811 5969.0 365.105164 10091.0 367.083832 7854.0 373.130157 72453.0 383.114838 997624.0 397.130493 268862.0 397.190399 7358.0 415.140869 1422779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118292 PEPMASS=437.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxyethy l)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H23ClN2O4/c1-14-18(13-21(26)24-10-11-28-2)19-12-17(29-3)8-9-20(19)25(14)22(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,26) INCHIAUX=IPWLVCQJIAIMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118292 SCANS=15857 73.955116 3754.0 113.731361 3943.0 124.557327 2978.0 148.384125 2948.0 159.126694 4142.0 208.767059 14703.0 210.265457 3760.0 290.970123 4316.0 293.128937 5156.0 422.098846 3883.0 434.755646 4190.0 437.123108 6773709.0 439.504669 5298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118293 PEPMASS=459.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxyethy l)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H23ClN2O4/c1-14-18(13-21(26)24-10-11-28-2)19-12-17(29-3)8-9-20(19)25(14)22(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,26) INCHIAUX=IPWLVCQJIAIMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118293 SCANS=15858 68.995247 19535.0 73.692719 2104.0 74.186783 2323.0 76.345268 2213.0 79.980438 2191.0 92.393967 2919.0 92.995506 2503.0 111.001053 4249.0 112.985298 5798.0 118.428757 3042.0 118.993111 2625.0 120.924797 2592.0 131.061218 10926.0 154.990952 23593.0 160.166916 2369.0 162.998611 2797.0 180.988617 4951.0 192.97171 2381.0 192.990479 3223.0 197.67955 3109.0 200.999115 2587.0 208.505508 10857.0 242.986435 3708.0 260.116943 5792.0 266.985565 4795.0 275.140198 12966.0 304.982391 19463.0 352.983856 2695.0 354.979309 85894.0 374.984711 37163.0 398.968292 2805.0 418.976746 5432.0 458.985474 4890.0 459.147461 22350.0 722.301453 2947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118294 PEPMASS=449.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxyethy l)acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H23ClN2O4/c1-14-18(13-21(26)24-10-11-28-2)19-12-17(29-3)8-9-20(19)25(14)22(27)15-4-6-16(23)7-5-15/h4-9,12H,10-11,13H2,1-3H3,(H,24,26) INCHIAUX=IPWLVCQJIAIMNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118294 SCANS=15859 54.12133 2365.0 61.42704 2725.0 98.168457 2352.0 102.753983 2121.0 118.674316 2671.0 131.586502 2628.0 143.556107 2606.0 156.987457 9410.0 187.869781 2870.0 196.724106 2700.0 266.985779 2646.0 332.048401 4279.0 448.978088 9256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118295 PEPMASS=326.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-6-8-16(9-7-15)20-19(22)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-12H,1-3H3,(H,20,22)/b11-5+ INCHIAUX=JJEDRQBBRDBTRN-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118295 SCANS=15860 55.018261 3438.0 62.816132 3086.0 66.046593 3868.0 69.713638 2876.0 70.837128 2660.0 73.894531 3459.0 77.039284 4114.0 79.054413 86995.0 81.033684 3594.0 89.038383 3915.0 91.054199 75010.0 92.061958 16013.0 94.065201 88805.0 95.049248 4793.0 102.046539 7649.0 103.054123 166893.0 103.061867 5818.0 104.062134 5188.0 105.033363 39158.0 105.069817 180875.0 106.065063 20122.0 106.932831 3409.0 107.048897 15379.0 115.054466 17617.0 117.033607 4207.0 118.041183 44792.0 119.048958 132865.0 120.05687 101985.0 121.064667 5372.0 122.729469 3300.0 130.040955 8015.0 131.049316 25412.0 132.05687 258387.0 133.028305 106836.0 133.064682 181013.0 135.044189 12307.0 135.080368 37713.0 136.075485 112554.0 137.058609 4670.0 146.03653 35532.0 146.060287 17706.0 147.043686 93501.0 148.051666 775375.0 150.067657 44549.0 151.037796 4195.0 152.047302 4156.0 159.044235 6077.0 160.051651 286019.0 161.05954 53475.0 162.054428 7074.0 163.07518 2299558.0 165.091522 22446.0 166.339081 3150.0 176.04657 295092.0 188.07019 4647.0 191.069992 5533016.0 214.043594 3683.0 284.128143 38671.0 286.089996 4082.0 326.137909 1764990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118296 PEPMASS=324.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-6-8-16(9-7-15)20-19(22)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-12H,1-3H3,(H,20,22)/b11-5+ INCHIAUX=JJEDRQBBRDBTRN-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118296 SCANS=15861 51.084919 2841.0 53.664421 2672.0 61.98785 5296.0 66.425903 2301.0 68.343231 2663.0 77.039146 4569.0 77.664742 2748.0 87.958038 2749.0 89.039238 23423.0 92.050133 22750.0 105.034492 161234.0 111.969902 2775.0 117.024117 2719.0 117.034462 5374.0 119.050217 19336.0 121.028267 3969.0 123.044746 16903.0 132.021408 3180.0 133.029434 361381.0 134.061096 238316.0 135.044815 4600.0 145.029388 26020.0 146.023651 3003.0 147.005188 2702.0 147.045044 40817.0 159.032516 56342.0 160.016739 9865.0 160.039932 12699.0 173.024185 9917.0 173.048508 5515.0 174.032028 2794.0 175.0401 10482.0 207.080322 11254.0 209.06076 3129.0 222.068405 4466.0 222.092606 3220.0 223.077393 26298.0 235.076492 5472.0 236.072037 5936.0 237.092422 22803.0 238.087753 35169.0 250.062927 26712.0 250.088684 39362.0 251.071838 97067.0 253.07312 4512.0 262.088623 3578.0 263.070587 4052.0 265.073547 68435.0 266.082458 82672.0 268.097717 5014.0 276.067383 6545.0 278.082184 51070.0 280.098633 36015.0 290.082886 27609.0 292.060852 6033.0 293.06958 609970.0 294.077454 112912.0 306.077454 37446.0 308.093048 304281.0 309.101288 57366.0 324.124329 1488132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118297 PEPMASS=370.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-6-8-16(9-7-15)20-19(22)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-12H,1-3H3,(H,20,22)/b11-5+ INCHIAUX=JJEDRQBBRDBTRN-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118297 SCANS=15862 72.960419 2377.0 105.034752 9056.0 116.928581 20609.0 133.029617 38992.0 134.061203 35093.0 136.24054 2629.0 158.006973 3657.0 159.032593 4635.0 184.411758 2481.0 194.076767 2486.0 194.23851 2180.0 209.060623 2475.0 209.304977 9717.0 251.070862 14599.0 253.54985 2547.0 265.082306 3225.0 266.08255 5622.0 278.080963 4988.0 280.099243 4025.0 290.082062 3546.0 293.069702 80109.0 294.076813 23184.0 306.074249 2815.0 308.092896 76023.0 324.124298 224789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118298 PEPMASS=651.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(4-acetylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)15-6-8-16(9-7-15)20-19(22)11-5-14-4-10-17(23-2)18(12-14)24-3/h4-12H,1-3H3,(H,20,22)/b11-5+ INCHIAUX=JJEDRQBBRDBTRN-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118298 SCANS=15863 56.18507 2617.0 66.747337 3006.0 76.494598 3604.0 91.054108 5480.0 92.961189 2693.0 94.065163 6093.0 99.937881 3160.0 103.054047 16692.0 105.033577 3224.0 105.069931 14803.0 119.049217 14661.0 119.442223 2790.0 120.056992 14821.0 132.056793 20261.0 133.028595 5473.0 133.065079 12259.0 135.080353 4740.0 147.044113 3651.0 148.051666 69026.0 160.052109 23598.0 163.075317 236277.0 176.031937 3904.0 176.046707 31612.0 191.070084 704652.0 243.265503 3598.0 326.138062 496650.0 589.97644 3516.0 637.006287 3147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118299 PEPMASS=341.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Norethisterone acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C INCHI=InChI=1S/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/m0/s1 INCHIAUX=IMONTRJLAWHYGT-ZCPXKWAGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118299 SCANS=15864 52.2299 3125.0 52.790451 3289.0 53.039051 20595.0 55.018391 14424.0 55.054649 23980.0 60.54356 4354.0 65.039146 16803.0 67.050613 4265.0 67.054688 114883.0 69.033943 4782.0 69.070343 24918.0 71.049538 3693.0 77.038963 3165.0 79.054604 260127.0 81.033997 3568.0 81.070236 240245.0 83.049477 401382.0 85.065178 4264.0 91.054466 429413.0 93.070053 199903.0 95.049179 36851.0 95.08567 91767.0 95.092072 6656.0 97.065079 27645.0 103.054352 28689.0 104.062729 3176.0 105.069992 367933.0 107.049217 159154.0 107.085693 94790.0 109.064903 795287.0 109.101097 28058.0 111.080276 6215.0 115.054283 86629.0 116.062263 31731.0 117.069946 249084.0 118.663963 3713.0 119.085663 318208.0 121.064743 28944.0 121.101357 40975.0 123.080589 41725.0 128.062088 113120.0 129.069931 220317.0 130.077667 55582.0 131.048721 4012.0 131.085632 273068.0 132.057541 4170.0 133.064651 42164.0 133.101288 111912.0 135.080505 72319.0 135.116852 20311.0 137.095871 11726.0 141.069885 102157.0 141.081528 5554.0 142.077789 72040.0 143.085602 279760.0 144.0569 4467.0 144.093094 25667.0 145.064758 12855.0 145.101288 279222.0 147.080704 40674.0 147.11676 54071.0 149.096115 75053.0 149.133118 3622.0 152.062073 6399.0 153.069916 19251.0 154.078094 31114.0 155.085587 119299.0 156.093384 66461.0 157.064606 27596.0 157.101181 140072.0 158.109192 7209.0 159.080719 70158.0 159.116837 68449.0 161.095978 55596.0 161.13269 5852.0 163.111938 41146.0 165.07016 45034.0 166.077698 21752.0 167.085571 69242.0 168.093475 32155.0 169.101227 169240.0 170.109375 14046.0 171.081223 7023.0 171.116913 174685.0 173.095901 26139.0 173.132339 54642.0 175.111633 40563.0 177.126602 5515.0 178.078125 23789.0 179.085892 42859.0 180.093674 21419.0 181.100952 91024.0 182.109283 21433.0 183.116821 82441.0 184.12355 4735.0 185.096191 17808.0 185.13266 49912.0 187.111984 45878.0 187.148987 6288.0 189.127502 20658.0 191.085754 19537.0 191.143951 4644.0 192.093689 24656.0 193.101501 61410.0 194.10878 23454.0 195.116852 64057.0 196.125 6559.0 197.09816 11070.0 197.132294 50370.0 199.111343 14546.0 199.148758 24458.0 201.127594 18395.0 205.10141 24864.0 206.108948 29758.0 207.116806 61472.0 208.124969 19102.0 209.132217 35462.0 211.111801 19554.0 211.148026 49680.0 213.127426 15715.0 213.163834 5411.0 219.116196 20025.0 220.124084 17145.0 221.132812 56560.0 222.139862 5850.0 223.147964 65233.0 225.127991 13746.0 225.163986 4788.0 227.143692 5801.0 229.157944 3713.0 231.174438 13108.0 233.131912 16471.0 235.148056 34897.0 237.163269 22834.0 239.143402 13673.0 239.179276 55119.0 241.158463 6374.0 248.156464 13278.0 251.14241 4708.0 251.179047 3297.0 253.158539 26664.0 253.192612 7556.0 255.174927 16149.0 257.189697 106070.0 263.178833 77052.0 265.158508 4119.0 266.165741 5884.0 281.189911 478689.0 299.200439 105903.0 341.210968 1893467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118300 PEPMASS=286.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Dehydroabietylamine ; Leelamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C INCHI=InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12,14,18H,5,7,9-11,13,21H2,1-4H3/t18?,19?,20-/m1/s1 INCHIAUX=JVVXZOOGOGPDRZ-SOAGJPPSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118300 SCANS=15865 53.00267 6897.0 55.054649 90451.0 55.153419 3130.0 57.07029 75702.0 67.054527 7878.0 69.070183 161885.0 70.679657 3192.0 73.946358 3518.0 74.096718 6775.0 77.410698 3392.0 79.054451 5051.0 81.069908 22995.0 82.390732 4204.0 83.085678 279221.0 84.959587 3785.0 86.792679 3071.0 91.054283 74967.0 95.085426 24202.0 97.101097 76994.0 103.054092 3318.0 104.277077 4588.0 105.069733 13258.0 109.101227 16771.0 111.116386 24602.0 115.054153 22254.0 116.061378 5167.0 117.069733 400253.0 119.085342 12578.0 123.116783 26464.0 128.06192 37428.0 129.058472 5058.0 129.069702 200977.0 131.085419 2594959.0 133.100922 52487.0 141.069733 15485.0 142.077682 6974.0 143.085388 419945.0 145.100937 200740.0 147.116455 18701.0 157.100922 87281.0 158.108276 4959.0 159.116653 461264.0 161.131851 25842.0 169.100769 6770.0 170.108856 8157.0 171.116531 162911.0 173.132278 4569405.0 185.132217 660809.0 187.147858 188356.0 187.166901 3583.0 199.148102 121411.0 211.147919 3843.0 213.163544 66633.0 227.179367 32473.0 234.931564 4193.0 252.942535 14344.0 262.927826 17911.0 269.22583 144076.0 280.938904 13936.0 286.252319 2453442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118301 PEPMASS=314.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)/b11-5+ INCHIAUX=XEUJCUUVWDOVQY-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118301 SCANS=15866 50.468418 3154.0 53.039169 4293.0 55.01852 3775.0 58.670311 3647.0 66.046692 3845.0 73.955147 3788.0 77.039177 4044.0 79.049217 4190.0 79.054443 118322.0 89.038727 4774.0 91.054321 91736.0 92.049553 28951.0 92.06205 23033.0 93.057327 28868.0 95.049263 17121.0 102.046623 17599.0 103.054161 211685.0 103.061981 6856.0 104.061943 6048.0 105.033287 47073.0 105.069832 254915.0 107.049088 23369.0 108.044312 4384.0 109.052193 6967.0 115.054268 15646.0 117.0336 14850.0 118.041161 59516.0 119.048973 177412.0 120.056931 133418.0 120.066727 4996.0 121.064758 15992.0 122.059937 135506.0 123.044571 5378.0 123.067902 7905.0 124.075607 201204.0 130.040939 15435.0 131.048981 29249.0 132.056854 339799.0 133.028229 138886.0 133.064697 235295.0 134.060501 5494.0 134.072266 4604.0 134.095505 4302.0 135.0439 24701.0 135.080261 69197.0 135.098999 5433.0 137.059189 5654.0 146.035995 60560.0 146.06012 14819.0 147.043839 127075.0 147.058319 4929.0 147.06369 8300.0 148.051697 1122972.0 150.053986 9056.0 150.067413 151195.0 151.038498 5357.0 152.046478 5794.0 159.043976 19040.0 160.051682 415923.0 161.059601 90231.0 161.083191 43748.0 162.086853 45614.0 163.07518 3456336.0 164.08194 4545.0 165.09082 70369.0 176.046616 471324.0 176.07077 31166.0 191.070023 8203336.0 192.101135 32946.0 193.087921 3816.0 193.104324 35802.0 210.016739 4111.0 217.068146 3718.0 250.08316 3736.0 267.45694 5186.0 272.128296 5240.0 314.137939 3817480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118302 PEPMASS=336.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)/b11-5+ INCHIAUX=XEUJCUUVWDOVQY-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118302 SCANS=15867 54.136501 2090.0 66.746147 2526.0 73.9562 2239.0 102.182449 2378.0 116.35688 2286.0 118.657707 2919.0 143.148361 2409.0 176.629272 2452.0 200.158295 2751.0 237.871689 2661.0 321.097565 2861.0 336.119995 1447636.0 354.131561 5040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118303 PEPMASS=358.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)/b11-5+ INCHIAUX=XEUJCUUVWDOVQY-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118303 SCANS=15868 55.171349 2526.0 57.18483 2326.0 66.75618 2714.0 76.244164 2593.0 78.918243 2346.0 92.395844 2231.0 97.74192 3011.0 101.626411 2541.0 134.024597 26688.0 136.236786 2708.0 147.04538 3397.0 151.448029 2724.0 159.286194 2680.0 178.013687 2365.0 193.03804 12591.0 208.061523 5465.0 208.518738 12169.0 210.078278 5004.0 224.047195 3261.0 239.072006 3371.0 267.053741 21581.0 281.069275 10312.0 282.077087 27386.0 296.094025 9827.0 297.100433 55243.0 312.123871 176486.0 314.140503 14490.0 358.129395 45810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118304 PEPMASS=312.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C18H19NO4/c1-21-15-8-6-14(7-9-15)19-18(20)11-5-13-4-10-16(22-2)17(12-13)23-3/h4-12H,1-3H3,(H,19,20)/b11-5+ INCHIAUX=XEUJCUUVWDOVQY-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118304 SCANS=15869 64.833443 2305.0 68.900703 2291.0 92.400772 3146.0 104.308243 2423.0 104.316078 2351.0 106.029556 4724.0 107.037941 22967.0 108.021629 4847.0 110.023468 2591.0 118.684608 3247.0 133.029327 5337.0 134.024689 187269.0 146.024139 3834.0 147.0448 4962.0 159.032318 33307.0 160.016312 4202.0 174.019119 4324.0 174.954758 2646.0 175.040222 14365.0 175.959595 3964.0 183.067902 3344.0 196.052887 11911.0 210.05632 9572.0 211.063339 12274.0 224.047714 25132.0 238.049408 25505.0 239.059875 36029.0 251.058441 4320.0 253.07515 9769.0 254.083115 10773.0 266.046295 19548.0 267.053772 144971.0 280.059753 4551.0 281.069031 70386.0 282.077057 79740.0 296.092102 35328.0 297.100403 437958.0 312.124115 594222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118305 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hydrocotarnine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(cc3c1OCO3)CCN(C)C2 INCHI=InChI=1S/C12H15NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5H,3-4,6-7H2,1-2H3 INCHIAUX=XXANNZJIZQTCBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118305 SCANS=15870 51.495491 2252.0 53.039021 9316.0 53.108089 2304.0 67.05455 5881.0 75.643761 2427.0 79.054314 12648.0 81.070107 2412.0 86.657089 2776.0 91.054367 48880.0 93.069778 77160.0 95.049454 3233.0 103.05394 3213.0 105.069817 32814.0 107.085327 10201.0 115.054199 3355.0 119.048927 12818.0 121.064621 77015.0 123.080467 10451.0 130.011002 2365.0 132.080704 16455.0 133.064575 54520.0 135.080276 78559.0 147.080566 6010.0 148.051636 18528.0 149.059677 22208.0 149.083237 15523.0 151.075089 22477.0 160.075638 32260.0 161.059357 27093.0 161.08342 11845.0 162.091293 2939.0 163.075348 25611.0 164.046494 17621.0 164.106735 82553.0 165.054367 66536.0 165.090515 3311.0 166.06221 4241.0 175.075424 11597.0 177.078796 18127.0 178.062576 19233.0 179.069992 867358.0 191.069748 42800.0 191.093536 29452.0 192.06488 4614.0 192.101547 47544.0 193.085632 375359.0 205.085892 15894.0 207.088623 30150.0 209.27565 2558.0 222.112076 1894067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118306 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Salsolidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(C)NCC2 INCHI=InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3 INCHIAUX=HMYJLVDKPJHJCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118306 SCANS=15871 51.743301 3350.0 55.054741 6029.0 59.292992 2852.0 67.054733 5196.0 68.427483 3444.0 79.021606 4226.0 79.054428 23404.0 88.952637 38013.0 91.054291 101448.0 93.069748 4678.0 93.696899 2739.0 93.876122 3594.0 100.214363 3523.0 103.054237 17404.0 104.061707 3670.0 105.069672 86337.0 106.962852 3923.0 107.049133 23561.0 109.064339 11616.0 115.053978 21327.0 116.061813 45635.0 117.069778 61945.0 118.040894 5736.0 119.049202 21606.0 119.085426 19528.0 120.056831 6044.0 121.06469 249557.0 128.062393 25460.0 129.069687 116242.0 130.067413 3705.0 130.077621 31560.0 131.049133 16673.0 131.085434 95419.0 132.044266 13093.0 132.055878 3471.0 133.053299 8086.0 133.064636 111460.0 134.036026 32813.0 134.072571 31158.0 135.043976 17248.0 135.080551 47404.0 137.059692 85737.0 141.069366 3917.0 144.056976 89968.0 145.064682 322173.0 146.060776 5705.0 146.072174 29509.0 147.067673 53975.0 147.080414 119144.0 148.075394 26167.0 148.088089 21539.0 149.059494 110074.0 149.095779 15958.0 150.067459 182061.0 151.075226 55756.0 156.974457 19290.0 157.065094 6845.0 158.07254 35747.0 158.989304 5723.0 159.080322 262644.0 160.088135 2204144.0 161.059586 199151.0 161.095795 99624.0 162.06694 6926.0 162.09079 11640.0 163.075012 16077.0 163.111908 12005.0 164.069885 27387.0 164.083313 69495.0 165.090881 779517.0 166.098694 3746.0 174.067596 17670.0 174.984756 176375.0 175.074234 31385.0 176.082993 1221840.0 177.11499 3963.0 179.10701 162599.0 184.968826 203814.0 189.08992 25961.0 191.10643 2759374.0 193.109543 15821.0 199.957428 3617.0 202.980453 6349.0 207.985596 6988.0 208.132965 2090482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118307 PEPMASS=423.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-phenyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) 2-1,2,3,4-t etrahydroisoquinolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H17F3N4O/c24-23(25,26)20-12-18(16-7-2-1-3-8-16)27-21-13-19(28-30(20)21)22(31)29-11-10-15-6-4-5-9-17(15)14-29/h1-9,12-13H,10-11,14H2 INCHIAUX=HAABNOIHSDVBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118307 SCANS=15872 59.210602 18219.0 65.039124 24690.0 67.029411 26908.0 73.95697 24768.0 75.52903 18967.0 75.802994 19484.0 78.215378 19212.0 82.404953 21543.0 89.038673 31972.0 91.054268 1081481.0 103.041573 39241.0 105.069778 407129.0 114.014961 29578.0 115.054123 5512917.0 116.049294 652357.0 116.061684 74025.0 117.06971 8301864.0 128.049194 98639.0 130.064926 287961.0 131.048828 47122.0 132.080612 1698406.0 133.044662 96297.0 133.064651 141282.0 134.060303 23808.0 135.080551 27105.0 136.215897 22953.0 140.049347 852650.0 140.061493 35217.0 141.045288 28215.0 141.056793 69610.0 142.064987 10009878.0 145.05217 124876.0 146.059906 30270.0 153.044739 80538.0 154.028503 2917101.0 158.040192 123026.0 160.07547 17348282.0 165.045013 80326.0 166.052383 80680.0 167.06041 83812.0 171.05513 39765.0 172.038422 148055.0 174.034424 37033.0 176.030228 301690.0 177.038254 805878.0 178.045578 24997.0 183.041214 1263069.0 183.091263 231226.0 185.051193 37650.0 188.049576 24626.0 190.045761 38206.0 192.055405 98433.0 193.06311 1729692.0 194.041 163552.0 195.055389 24571.0 196.036331 718139.0 197.044327 1603691.0 206.04129 25563.0 208.036392 634878.0 210.036804 25515.0 210.041595 30836.0 210.06604 405412.0 212.031937 182669.0 212.061295 21712.0 213.045502 122607.0 214.047104 731773.0 215.041199 976727.0 220.050308 81173.0 222.044907 725991.0 226.047745 32282.0 233.052124 106205.0 235.047241 2775689.0 236.053711 22645.0 240.055893 125825.0 242.051773 7027725.0 253.057388 608031.0 260.062378 2848917.0 261.050262 354349.0 262.057312 964842.0 263.066986 33046.0 264.073608 237996.0 276.074493 104525.0 280.068268 28472.0 283.07782 45612.0 290.051727 1179056.0 308.063293 44887716.0 310.068878 93783.0 380.135498 29042.0 405.131439 35935.0 422.132599 28305.0 423.141571 43653844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118308 PEPMASS=445.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-phenyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) 2-1,2,3,4-t etrahydroisoquinolyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H17F3N4O/c24-23(25,26)20-12-18(16-7-2-1-3-8-16)27-21-13-19(28-30(20)21)22(31)29-11-10-15-6-4-5-9-17(15)14-29/h1-9,12-13H,10-11,14H2 INCHIAUX=HAABNOIHSDVBOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118308 SCANS=15873 53.093651 15644.0 53.604809 18551.0 56.390591 18897.0 60.99725 17238.0 72.677483 16738.0 82.397614 22547.0 88.031303 19945.0 92.190193 16537.0 99.077583 16892.0 136.211197 16551.0 210.378159 23575.0 442.701172 38914.0 444.114777 43534.0 445.123718 60085380.0 447.567871 72531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118309 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Convolamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)OC2CC3CCC(C2)N3C)cc1OC INCHI=InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3 INCHIAUX=AEFPCFUCFQBXDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118309 SCANS=15874 50.015579 6814.0 51.023491 7171.0 52.55806 3212.0 53.039059 30411.0 56.050011 21750.0 58.065651 18215.0 60.631279 3569.0 65.038948 46095.0 67.054611 586306.0 68.04982 53093.0 69.070099 5362.0 70.065514 64313.0 73.959824 3180.0 77.038979 13919.0 79.054512 29942.0 80.049454 5697.0 81.033691 7106.0 81.07016 18096.0 82.065247 59265.0 83.073067 43014.0 91.054337 903822.0 93.069969 3591424.0 94.064972 29379.0 95.049202 76902.0 95.073288 58541.0 95.085518 263351.0 96.080803 107312.0 105.044746 20466.0 107.085281 18718.0 108.080597 6209.0 109.088631 34043.0 122.096687 26776.0 124.112022 4811690.0 137.962067 3422.0 139.074829 6815.0 155.069061 4884.0 165.054413 294779.0 182.04303 3800.0 187.758057 3404.0 192.709396 3512.0 258.373657 3139.0 290.138062 14540.0 291.147034 13362.0 306.169373 5077739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118310 PEPMASS=437.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-methoxyphenyl){2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinol yl)}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-17-7-13-22(14-8-17)31(28,29)26-16-19-6-4-3-5-18(19)15-23(26)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,23H,15-16H2,1-2H3,(H,25,27) INCHIAUX=RGYQVFLEJPGKKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118310 SCANS=15875 53.002731 16177.0 53.03899 19658.0 53.042549 2837.0 55.018372 70035.0 65.039062 760657.0 66.046883 4499.0 67.018028 4994.0 67.054672 404843.0 68.997528 4443.0 69.033813 5238.0 77.038818 5834.0 81.033943 4312.0 82.434937 5370.0 82.590691 3250.0 91.054443 1526839.0 92.416924 3831.0 93.069931 22252.0 94.041161 7465.0 95.049294 152650.0 103.054298 16544.0 105.069359 3420.0 107.04911 4106.0 108.02034 15255.0 109.064888 726739.0 115.05394 8003.0 117.056839 4844.0 119.060432 638074.0 124.075447 14782.0 130.065216 1467669.0 131.072861 20471.0 132.080826 495361.0 136.268417 4083.0 139.021561 55623.0 144.295135 3867.0 155.016098 891387.0 157.032043 18832.0 162.553726 3541.0 286.089417 3350610.0 437.139099 9581.0 437.200714 211959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118311 PEPMASS=459.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-methoxyphenyl){2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinol yl)}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-17-7-13-22(14-8-17)31(28,29)26-16-19-6-4-3-5-18(19)15-23(26)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,23H,15-16H2,1-2H3,(H,25,27) INCHIAUX=RGYQVFLEJPGKKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118311 SCANS=15876 59.818249 2718.0 71.097893 2590.0 72.895576 2342.0 73.97963 3332.0 92.411957 2560.0 104.584587 2417.0 112.138641 2913.0 125.772522 2847.0 145.049408 3073.0 158.895126 2680.0 189.013626 2819.0 191.413254 2631.0 208.299118 3024.0 260.415436 2875.0 459.134766 2597490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118312 PEPMASS=435.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-methoxyphenyl){2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinol yl)}carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-17-7-13-22(14-8-17)31(28,29)26-16-19-6-4-3-5-18(19)15-23(26)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,23H,15-16H2,1-2H3,(H,25,27) INCHIAUX=RGYQVFLEJPGKKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118312 SCANS=15877 55.082409 2976.0 63.962059 218499.0 64.901443 2447.0 66.898262 2398.0 82.448517 3297.0 88.359222 2646.0 92.995209 2776.0 104.349823 4183.0 107.050453 20359.0 108.990791 2732.0 135.045898 2436.0 146.961929 5235.0 155.017365 663354.0 202.700699 2896.0 216.989807 2584.0 226.062286 2337.0 254.986908 3167.0 266.985535 4529.0 278.98764 3875.0 298.703064 2784.0 304.916229 4620.0 304.983093 4251.0 316.981995 2831.0 328.982941 13013.0 368.525269 2681.0 394.97522 9904.0 395.059906 2766.0 414.980347 5522.0 434.981232 18191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118313 PEPMASS=471.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-methoxyphenyl){2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinol yl)}carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-17-7-13-22(14-8-17)31(28,29)26-16-19-6-4-3-5-18(19)15-23(26)24(27)25-20-9-11-21(30-2)12-10-20/h3-14,23H,15-16H2,1-2H3,(H,25,27) INCHIAUX=RGYQVFLEJPGKKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118313 SCANS=15878 74.001457 2658.0 82.453056 2982.0 82.845299 2339.0 92.995651 3062.0 104.355873 3011.0 109.605698 2399.0 115.462479 2565.0 138.882904 2580.0 155.017273 10268.0 176.471497 2712.0 204.989349 3148.0 209.385727 12220.0 214.382385 2423.0 216.990875 2738.0 254.984818 2462.0 266.986084 10229.0 290.988403 2654.0 316.983429 11162.0 366.980682 25170.0 386.985229 9700.0 430.978088 3764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118314 PEPMASS=345.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C19H18F2N2O2/c1-12-14(15-4-2-3-5-17(15)23-12)8-9-22-19(24)11-25-18-7-6-13(20)10-16(18)21/h2-7,10,23H,8-9,11H2,1H3,(H,22,24) INCHIAUX=XFDRWJXKVPEHHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118314 SCANS=15879 54.478512 3330.0 70.588287 3844.0 80.049637 5469.0 85.05233 120730.0 91.054138 38833.0 102.739967 3971.0 115.054062 54776.0 116.061974 8094.0 117.057159 78847.0 117.06974 147338.0 118.065193 17487.0 129.069672 15495.0 130.065018 144137.0 130.076233 4408.0 131.073105 25549.0 131.085434 126004.0 131.096893 5354.0 132.080673 23545.0 141.069626 95648.0 142.06517 18332.0 143.072815 2301086.0 144.080475 41632.0 145.082886 10639.0 156.080734 54369.0 157.088425 125764.0 157.578873 11648.0 158.096237 13012987.0 158.615356 8684.0 160.076797 4289.0 170.09642 7884.0 171.103867 18564.0 214.066437 63708.0 215.117233 15270.0 327.129883 4676.0 328.11322 8237.0 345.139801 690507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118315 PEPMASS=367.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C19H18F2N2O2/c1-12-14(15-4-2-3-5-17(15)23-12)8-9-22-19(24)11-25-18-7-6-13(20)10-16(18)21/h2-7,10,23H,8-9,11H2,1H3,(H,22,24) INCHIAUX=XFDRWJXKVPEHHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118315 SCANS=15880 55.65538 2737.0 60.64666 2530.0 91.683723 3046.0 157.088455 3093.0 238.106949 12225.0 275.413208 3134.0 367.122162 2640442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118316 PEPMASS=343.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C19H18F2N2O2/c1-12-14(15-4-2-3-5-17(15)23-12)8-9-22-19(24)11-25-18-7-6-13(20)10-16(18)21/h2-7,10,23H,8-9,11H2,1H3,(H,22,24) INCHIAUX=XFDRWJXKVPEHHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118316 SCANS=15881 60.544868 2612.0 65.998192 7037.0 68.995453 12631.0 85.67028 2841.0 87.348663 2934.0 89.00322 5446.0 92.384827 3006.0 92.995567 17133.0 95.030144 37755.0 108.024979 2906.0 109.009262 11192.0 110.041077 377935.0 111.025192 16437.0 118.992661 20282.0 119.571854 2959.0 120.025597 4398.0 126.012306 62756.0 126.035912 13557.0 127.020142 6697.0 128.031708 115110.0 129.015686 894678.0 130.066147 3757.0 136.020309 202587.0 136.226013 3285.0 138.035934 982611.0 138.910477 5853.0 142.065857 4297.0 142.992401 41069.0 143.031067 60645.0 146.024582 14302.0 156.081528 11894.0 156.921143 4896.0 157.987686 3134.0 164.32338 3219.0 165.877609 3075.0 166.030853 2282791.0 166.17514 3661.0 169.010696 20514.0 169.053482 3188.0 173.108063 5312.0 178.902512 4534.0 180.989563 18869.0 184.076813 24659.0 186.037079 86842.0 192.989426 53209.0 206.898163 17055.0 210.965073 3052.0 261.961945 3171.0 265.114258 43576.0 266.98288 3002.0 274.885986 4040.0 282.980652 3865.0 292.982025 15168.0 295.124969 29249.0 323.120239 48362.0 342.979401 274399.0 343.125946 371692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118317 PEPMASS=389.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C19H18F2N2O2/c1-12-14(15-4-2-3-5-17(15)23-12)8-9-22-19(24)11-25-18-7-6-13(20)10-16(18)21/h2-7,10,23H,8-9,11H2,1H3,(H,22,24) INCHIAUX=XFDRWJXKVPEHHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118317 SCANS=15882 51.008709 2052.0 54.033852 2087.0 64.339142 2213.0 82.412331 4154.0 92.995796 2629.0 95.030357 5564.0 106.618347 2431.0 110.040901 54606.0 110.048592 2871.0 126.012138 5148.0 128.03183 16317.0 129.01561 106849.0 136.020111 32049.0 136.228012 2422.0 138.035934 133454.0 150.812378 2404.0 166.030823 274067.0 186.037292 11797.0 209.217758 4966.0 265.115509 3922.0 279.569458 2657.0 304.983307 14454.0 323.119659 13379.0 328.979736 2606.0 343.125977 165023.0 348.984741 4460.0 388.981079 3025.0 408.862823 3354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118318 PEPMASS=257.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHEMBL4669133 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(CO)CC2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C16H20N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-4,7,10,13,15,17,19H,5-6,8-9H2,1H3/t10-,13?,15-/m1/s1 INCHIAUX=UFKTZIXVYHGAES-CCWWQKHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118318 SCANS=15883 54.583431 2735.0 58.065449 3091.0 67.054733 5141.0 70.065369 56773.0 71.049332 11663.0 72.081001 22378.0 79.054314 4164.0 82.065269 44422.0 82.401756 3814.0 84.08094 49438.0 100.0756 133919.0 102.091248 5916.0 114.091248 94691.0 118.660782 4607.0 128.061951 7117.0 129.069565 23480.0 130.064957 216454.0 131.073456 4712.0 132.0802 4625.0 141.069901 6108.0 142.06488 3659.0 143.085373 49582.0 144.080292 28781.0 153.069809 28862.0 154.064896 354310.0 155.072769 148723.0 155.085724 27457.0 156.080444 144310.0 165.069839 87888.0 166.077774 38807.0 167.072678 334893.0 168.080536 286927.0 169.088165 17943.0 170.096115 406540.0 172.076248 3695.0 179.085373 98334.0 180.080276 227551.0 181.087524 21263.0 181.102524 79558.0 182.096191 797967.0 183.104202 5471.0 184.075134 60411.0 184.112259 16004.0 191.085815 17738.0 192.080307 121771.0 193.088318 362562.0 194.097015 17035.0 195.103683 18736.0 196.111725 159336.0 197.105515 4554.0 198.127243 25708.0 206.096207 36862.0 207.103607 32957.0 208.111801 982630.0 210.127182 3134.0 211.099304 3478.0 226.122391 63960.0 255.149353 12491.0 256.099243 3969.0 257.164246 5235531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118319 PEPMASS=383.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-diethyl[4-(2-indolinyl-2-oxoethoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCC(=O)N2CCc3ccccc32)c(OC)c1 INCHI=InChI=1S/C22H26N2O4/c1-4-23(5-2)22(26)17-10-11-19(20(14-17)27-3)28-15-21(25)24-13-12-16-8-6-7-9-18(16)24/h6-11,14H,4-5,12-13,15H2,1-3H3 INCHIAUX=QYAXVEMBOTZBCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118319 SCANS=15884 55.73521 2936.0 59.452599 2738.0 61.513561 3316.0 66.739616 2958.0 72.044693 244845.0 72.081131 19591.0 74.096527 16514.0 79.05439 18533.0 91.054314 30604.0 95.048897 5590.0 96.582947 2956.0 100.075653 214111.0 104.278221 4227.0 105.033417 7315.0 105.069839 51654.0 107.048988 6155.0 109.064629 37326.0 115.054008 7220.0 117.05719 64809.0 118.06498 619883.0 119.072868 724459.0 120.080811 39228.0 120.90992 3135.0 123.043907 13825.0 128.049606 7261.0 130.028687 14800.0 130.064835 5218.0 131.073151 3425.0 132.080658 903539.0 133.02829 14881.0 135.043961 46488.0 136.198395 3645.0 137.059494 43803.0 142.06517 3753.0 144.080292 7117.0 146.05986 97748.0 148.039658 22622.0 149.023026 12297.0 151.038589 48084.0 157.963348 3326.0 160.075577 178887.0 161.023148 4853.0 161.083359 375250.0 163.038788 93619.0 164.236969 2997.0 165.054642 52037.0 176.070465 18601.0 176.940491 3381.0 183.621155 3116.0 191.033447 57448.0 204.08284 3264.0 204.100464 20799.0 206.118103 4748.0 208.096344 3952.0 220.096069 23547.0 222.090424 14323.0 222.112625 27713.0 224.128082 19148.0 234.112488 12427.0 236.127441 32706.0 250.085571 21000.0 254.139023 11731.0 264.122498 74302.0 278.081085 42124.0 295.258911 2897.0 310.106598 142703.0 383.19574 1225083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118320 PEPMASS=405.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-diethyl[4-(2-indolinyl-2-oxoethoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1ccc(OCC(=O)N2CCc3ccccc32)c(OC)c1 INCHI=InChI=1S/C22H26N2O4/c1-4-23(5-2)22(26)17-10-11-19(20(14-17)27-3)28-15-21(25)24-13-12-16-8-6-7-9-18(16)24/h6-11,14H,4-5,12-13,15H2,1-3H3 INCHIAUX=QYAXVEMBOTZBCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118320 SCANS=15885 78.370499 2945.0 89.140083 2662.0 89.178169 2874.0 104.286079 3326.0 136.21106 3079.0 141.054565 29631.0 173.020859 59053.0 207.182144 3109.0 244.0923 3367.0 245.102921 3194.0 286.104187 11212.0 299.732849 3049.0 312.078583 3109.0 348.5672 2634.0 350.391937 2652.0 375.166504 5400.0 387.16333 3388.0 405.177704 3045713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118321 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118321 SCANS=15886 54.415958 3054.0 56.965248 3300.0 60.044842 5184.0 67.042099 37936.0 67.341072 2430.0 73.94664 3551.0 79.054512 3548.0 81.543472 3163.0 82.394943 3327.0 85.681923 2801.0 86.06041 46506.0 91.05439 23248.0 92.37249 3418.0 94.041992 3732.0 105.069977 82299.0 107.049141 5023.0 115.054291 357187.0 117.057373 195350.0 117.06942 22308.0 117.812111 3341.0 118.065102 37222.0 118.073807 4047.0 119.561867 3103.0 130.06488 31356.0 131.0495 22519.0 131.073166 14644.0 132.080872 655471.0 133.052231 19549.0 133.064651 125766.0 134.059937 17834.0 136.205231 3421.0 142.065125 93831.0 143.049576 6819.0 143.061844 5059.0 143.073135 54824.0 145.051071 3455.0 146.059952 22019.0 148.075592 20653.0 156.080811 3496.0 158.059479 6634.0 159.067947 77553.0 160.07576 6803463.0 171.054474 3514.0 172.952332 3691.0 174.091263 11878.0 177.102325 36593.0 183.067139 3786.0 184.07576 39369.0 190.085892 11897.0 201.10228 43402.0 202.086227 257327.0 211.27243 4938.0 219.112762 228631.0 235.648895 3368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118322 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118322 SCANS=15887 50.081291 66471.0 50.08395 74122.0 60.045059 69992.0 64.58651 66086.0 67.042297 322123.0 81.195152 76341.0 86.060677 490479.0 91.054489 145551.0 105.070343 643248.0 111.475616 66451.0 115.054619 3052849.0 115.062607 103468.0 117.05761 1616690.0 118.065392 331959.0 130.064957 178419.0 131.049469 173164.0 132.081055 6226693.0 133.05365 154074.0 133.064926 1137686.0 136.180923 82448.0 142.065384 876951.0 143.072922 478570.0 146.059921 112329.0 148.07547 92744.0 159.068527 701932.0 160.075897 60635924.0 177.101486 143601.0 184.075409 538910.0 201.102783 179286.0 202.086395 2126256.0 219.11261 1609181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118323 PEPMASS=241.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118323 SCANS=15888 51.08662 2066.0 54.124962 2385.0 84.959953 8378.0 92.36763 2294.0 92.37397 3085.0 97.175331 2546.0 124.145432 2560.0 130.96843 2586.0 181.046829 10253.0 198.082672 2486.0 226.196091 2303.0 241.094696 1302560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118324 PEPMASS=241.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118324 SCANS=15889 62.018318 32453.0 92.362808 53217.0 129.946136 38483.0 130.151947 35509.0 136.54158 38307.0 194.682678 34455.0 241.094711 8470916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118325 PEPMASS=217.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118325 SCANS=15890 58.029411 183692.0 66.748711 2239.0 73.957771 1932.0 78.776619 2151.0 104.29248 2775.0 116.050903 3387.0 116.928574 14133.0 118.066803 2256.0 128.877914 2626.0 130.066452 20893.0 131.037888 50577.0 144.045685 14494.0 145.048859 18321.0 146.061478 9037.0 157.053284 26993.0 158.061371 220633.0 159.85997 4356.0 175.08786 2547.0 199.851105 10378.0 211.965866 2257.0 216.853989 10673.0 217.098541 309608.0 227.73526 2182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118326 PEPMASS=437.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118326 SCANS=15891 67.041977 3299.0 72.961723 3657.0 73.510162 2600.0 76.523323 2732.0 78.185883 2889.0 84.692436 2631.0 86.060333 15231.0 95.011993 2590.0 95.351791 2460.0 104.276237 3525.0 105.070099 6521.0 115.054321 53496.0 117.057228 24648.0 118.064934 3982.0 132.080811 112516.0 133.06517 18564.0 142.064545 9559.0 143.073013 4178.0 148.07605 4253.0 159.0681 11106.0 160.075745 1860435.0 177.102158 12476.0 184.076385 6223.0 201.102768 21562.0 202.08606 61168.0 219.112808 691162.0 341.472565 2837.0 347.417236 2576.0 402.06366 2865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118327 PEPMASS=217.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118327 SCANS=15892 58.029331 1036816.0 73.89431 8106.0 80.564743 7413.0 81.396393 7985.0 111.943161 8312.0 116.050552 19336.0 118.649803 8842.0 130.066162 158651.0 131.037643 279391.0 131.048874 11252.0 132.045273 42481.0 136.20163 10872.0 144.045776 59113.0 146.06131 71482.0 148.076569 12540.0 157.053513 184968.0 158.061157 1436431.0 175.087601 18323.0 210.850204 14295.0 217.098343 2790528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118328 PEPMASS=263.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-5-hydroxytryptamine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15) INCHIAUX=MVAWJSIDNICKHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118328 SCANS=15893 58.02943 14235.0 66.597282 2033.0 73.64119 2112.0 73.959633 2232.0 91.320229 1999.0 92.387871 3602.0 92.928802 2579.0 99.925797 3072.0 100.926727 7368.0 113.068192 2133.0 118.662407 1917.0 131.038757 2325.0 135.170914 2137.0 136.221558 2404.0 158.06134 26579.0 166.438934 2007.0 191.216522 2209.0 217.098434 66977.0 263.062408 2316.0 279.399323 2486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118329 PEPMASS=320.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidine -2-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H17N3O3S/c1-7-6-8(2)17-13-10(7)11(16)12(22-13)14(19)18-5-3-4-9(18)15(20)21/h6,9H,3-5,16H2,1-2H3,(H,20,21)/t9-/m0/s1 INCHIAUX=ITJZBFQIKZAEDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118329 SCANS=15894 60.296841 3343.0 66.735626 3529.0 70.065491 72533.0 72.080963 32256.0 76.943459 2789.0 92.373199 3601.0 101.053032 3687.0 116.050453 4040.0 116.070587 43338.0 117.057442 6072.0 118.06498 5185.0 123.02639 47928.0 131.060486 12662.0 132.068573 4519.0 133.075821 147352.0 136.021439 5069.0 143.060455 15742.0 145.075943 5595.0 146.08374 22418.0 150.037018 737842.0 152.053207 5301.0 160.075607 4296.0 162.024399 28709.0 162.037506 12716.0 164.052597 20285.0 165.047501 52177.0 167.073227 5739.0 175.032028 31273.0 176.04039 14481.0 177.047867 4545812.0 178.056 5476.0 179.063416 95905.0 180.048859 26266.0 205.04277 4424984.0 207.059753 24770.0 217.088654 18815.0 223.053207 78443.0 241.087814 4863.0 244.075684 6631.0 245.082672 21157.0 252.065613 4864.0 253.068573 26274.0 257.076691 4361.0 260.107849 39610.0 273.075378 7460.0 276.115967 46668.0 288.102173 33316.0 292.112305 7763.0 320.105408 3597895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118330 PEPMASS=318.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidine -2-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H17N3O3S/c1-7-6-8(2)17-13-10(7)11(16)12(22-13)14(19)18-5-3-4-9(18)15(20)21/h6,9H,3-5,16H2,1-2H3,(H,20,21)/t9-/m0/s1 INCHIAUX=ITJZBFQIKZAEDC-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118330 SCANS=15895 55.832951 2265.0 57.975151 26045.0 66.753853 2574.0 73.963913 2591.0 82.402283 2212.0 110.061523 3212.0 111.659271 2231.0 114.056053 129995.0 116.123154 2672.0 129.046234 11253.0 131.061539 4493.0 141.046494 9422.0 143.749588 2177.0 148.022919 37454.0 160.010025 37517.0 162.038254 3900.0 163.033676 442530.0 175.033569 33979.0 176.041977 14973.0 177.048904 24343.0 185.429031 2488.0 200.377182 2372.0 203.027756 16606.0 225.007111 2113.0 229.081604 5523.0 274.1026 57486.0 282.072662 5545.0 297.812866 2538.0 300.081451 87585.0 318.091858 82656.0 318.130829 4359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118331 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118331 SCANS=15896 53.039059 5665.0 55.018372 5271.0 55.054649 70556.0 57.03392 25294.0 57.070278 43133.0 59.049591 16909.0 59.988369 3839.0 62.876228 3604.0 65.038933 22882.0 67.054558 178089.0 69.033768 68243.0 69.070168 194765.0 71.049423 19899.0 79.054413 157862.0 81.070038 504319.0 83.049316 201624.0 83.08567 96288.0 84.959869 21338.0 85.064972 30808.0 89.396103 3892.0 91.054237 147905.0 91.060654 4910.0 92.368317 4243.0 93.069893 461542.0 95.049057 73699.0 95.08551 849246.0 97.064651 82403.0 97.101173 45319.0 99.080177 9228.0 103.054047 4507.0 105.069748 319625.0 107.048973 26190.0 107.085373 826640.0 109.064659 86495.0 109.101013 419707.0 111.080177 67369.0 111.117157 15819.0 117.069809 28989.0 119.085373 647544.0 121.064659 93577.0 121.101028 741739.0 123.080276 86672.0 123.116592 225624.0 125.059311 6043.0 125.095772 41739.0 129.070419 13543.0 131.085327 117530.0 133.064819 9342.0 133.100983 404293.0 135.080307 265621.0 135.116592 553542.0 137.095886 46524.0 137.132156 57138.0 139.075607 8959.0 139.111511 93605.0 141.090286 4413.0 142.078033 4093.0 143.085175 56879.0 144.094101 4676.0 145.101013 193105.0 145.113678 8753.0 147.080093 30442.0 147.116592 275700.0 149.095886 807229.0 149.132202 113798.0 151.111603 40017.0 151.148682 3840.0 153.091019 4659.0 153.127274 19664.0 155.084915 14276.0 156.092651 8601.0 157.100891 139421.0 158.108627 6455.0 159.080124 26886.0 159.116562 202104.0 160.125488 7499.0 161.095825 79364.0 161.132217 220365.0 163.11142 74462.0 163.147842 55217.0 165.127106 19016.0 167.106308 5753.0 169.100891 32925.0 171.116638 107445.0 173.096146 24318.0 173.132202 309583.0 175.111603 63925.0 175.147797 323342.0 177.127396 27911.0 177.163544 73391.0 179.106354 8206.0 179.142532 17575.0 182.108932 4757.0 183.11644 48292.0 184.125671 7171.0 185.132538 61656.0 187.111389 21713.0 187.147598 108522.0 189.130112 43844.0 189.163422 450605.0 191.142517 25624.0 191.178802 34773.0 193.121796 4891.0 193.158035 5192.0 195.115601 7080.0 197.132309 74461.0 198.138275 4830.0 199.147644 141347.0 201.127243 25786.0 201.162994 53811.0 203.142807 20954.0 203.17746 7082.0 205.121201 6137.0 209.132385 8557.0 211.147522 63909.0 213.127869 6162.0 213.163528 85635.0 215.14267 133180.0 215.179214 26530.0 217.121979 5387.0 217.158325 99785.0 219.13739 24320.0 219.173492 5194.0 221.154251 8711.0 223.147659 6644.0 225.162903 28218.0 227.178802 40399.0 229.158249 25790.0 229.193954 28501.0 231.174713 16278.0 233.154083 4605.0 235.168686 109861.0 238.170242 6048.0 239.179535 7472.0 241.194183 20589.0 243.173523 8606.0 243.210007 18783.0 245.152664 24741.0 245.189209 27468.0 253.194611 70185.0 255.209885 5953.0 257.189484 33405.0 259.172363 4769.0 259.203827 5994.0 261.147491 49611.0 263.163269 41826.0 267.209717 27887.0 271.173157 5276.0 271.204712 104012.0 273.184052 5088.0 277.181366 5872.0 283.205475 5426.0 285.186676 5405.0 285.221497 16462.0 289.213257 4661.0 291.195801 6547.0 299.200104 24652.0 303.196259 5292.0 313.215851 7460.0 317.210327 118569.0 407.32962 37662.0 418.084473 4279.0 425.339417 36641.0 435.322327 7679.0 453.334961 28772.0 468.704468 6215.0 471.345886 5841944.0 474.008636 6378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118332 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118332 SCANS=15897 53.03907 4426.0 55.054649 19411.0 57.03418 4176.0 57.07032 6270.0 59.0499 2903.0 61.391281 2597.0 67.054672 45458.0 69.033852 11131.0 69.07019 43201.0 79.054512 33824.0 81.070129 113418.0 83.049438 36938.0 83.085632 19028.0 84.153137 3099.0 85.064903 4531.0 91.054298 28460.0 93.070007 108995.0 95.049026 14331.0 95.085617 190568.0 97.064697 16382.0 105.069901 71109.0 107.0494 5899.0 107.085487 172113.0 109.065018 22051.0 109.101227 85889.0 111.080353 13518.0 117.070663 3529.0 119.085487 135239.0 121.064743 19597.0 121.101181 167875.0 123.080276 21299.0 123.116737 51874.0 125.095848 5612.0 126.516373 3408.0 131.085541 20321.0 133.101135 86374.0 135.080399 55901.0 135.116776 117570.0 137.095886 12577.0 137.132645 14096.0 139.111435 14058.0 143.085419 11990.0 145.101669 39434.0 147.080841 4351.0 147.116837 58264.0 149.096069 201127.0 149.132355 20183.0 151.111816 4175.0 153.127762 4070.0 157.101517 31448.0 159.116806 37635.0 161.096008 16246.0 161.132355 45399.0 163.112045 16700.0 163.148117 4288.0 169.100342 6044.0 171.116913 25442.0 173.096893 3545.0 173.132675 63431.0 175.111801 15019.0 175.148041 70409.0 177.126877 4248.0 177.16333 11944.0 183.116592 10539.0 185.132874 15359.0 187.112411 5679.0 187.148178 20279.0 189.126831 6196.0 189.163788 93846.0 193.122665 4334.0 197.132263 19924.0 199.147308 27155.0 201.163864 11223.0 203.143341 3858.0 211.147964 12428.0 213.163681 18131.0 215.142822 26868.0 217.159058 25620.0 223.144791 3015.0 225.164642 4534.0 227.179611 4349.0 235.169144 17681.0 239.177872 4441.0 243.21048 4303.0 245.154327 4345.0 253.194489 16614.0 257.18988 3398.0 261.147797 12619.0 267.210999 5431.0 271.205688 24717.0 317.210419 29240.0 388.21875 3192.0 393.280518 3306.0 403.674805 3946.0 407.331024 4444.0 425.339813 6684.0 453.335052 5375.0 454.634369 3354.0 471.346283 1291604.0 498.61261 3299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118333 PEPMASS=469.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118333 SCANS=15898 56.47324 2785.0 66.746918 3551.0 67.003479 3089.0 93.322342 2652.0 136.21373 3211.0 136.224625 3708.0 157.981186 3841.0 217.158798 3720.0 241.430969 3326.0 263.057404 2872.0 265.004852 3180.0 339.233063 4114.0 341.246368 3475.0 353.247162 5222.0 355.264435 272451.0 393.279327 6004.0 409.248871 4763.0 409.311218 120586.0 423.328156 44505.0 425.342804 633775.0 469.33255 4056683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118334 PEPMASS=469.332 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118334 SCANS=15899 52.916729 2481.0 81.139229 2370.0 101.993851 2615.0 163.249496 2834.0 306.359406 2955.0 316.768372 2671.0 355.264282 77578.0 409.309723 50241.0 423.325531 16691.0 425.342285 188648.0 454.896545 2764.0 469.332214 1259603.0 490.441345 3176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118335 PEPMASS=515.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118335 SCANS=15900 73.953781 3486.0 78.689003 2391.0 82.400963 4695.0 104.288353 3920.0 136.21106 2934.0 146.961258 32638.0 151.258987 2510.0 174.955917 57828.0 212.833511 2501.0 242.94339 24960.0 260.306091 2841.0 310.931427 5299.0 311.169281 4517.0 355.264008 3889.0 425.343933 33988.0 459.775574 2816.0 469.332092 210612.0 604.09967 2708.0 612.032959 2971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118336 PEPMASS=515.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118336 SCANS=15901 107.53154 2411.0 117.081253 3112.0 118.668503 2406.0 146.960342 3667.0 174.956055 11921.0 185.419144 2921.0 215.304001 2451.0 293.498901 2382.0 341.374146 2754.0 356.678986 2753.0 407.28717 2843.0 469.331635 40192.0 1026.831543 2979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118337 PEPMASS=453.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=enoxolone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1 INCHIAUX=MPDGHEJMBKOTSU-YKLVYJNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118337 SCANS=15902 53.039181 3301.0 53.484589 2622.0 55.054668 14924.0 57.070381 4122.0 58.03664 2901.0 59.365261 2927.0 61.888721 2768.0 66.392578 2575.0 67.05468 30397.0 69.033829 3738.0 69.070251 45040.0 73.954361 3820.0 78.832977 3105.0 79.054466 29693.0 81.07016 83182.0 83.049454 2721.0 83.085693 12721.0 85.214592 3411.0 91.054291 21664.0 93.069939 77105.0 95.04908 15657.0 95.085579 124980.0 95.576874 2411.0 97.065132 3704.0 97.100739 3718.0 101.404114 2452.0 103.053421 2643.0 105.062531 4420.0 105.069832 60499.0 106.584183 2707.0 107.085472 126480.0 109.064728 11967.0 109.101143 50983.0 110.26944 3206.0 119.085457 94167.0 121.06472 16549.0 121.101112 117851.0 123.080307 10558.0 123.116913 40753.0 131.085632 22266.0 133.100998 65650.0 135.080154 20914.0 135.116623 58776.0 137.095627 4243.0 137.132507 10280.0 139.112366 3984.0 143.08522 12822.0 145.101013 41767.0 146.109039 4794.0 147.079941 4698.0 147.11676 42674.0 149.095856 13983.0 149.132507 48447.0 155.084946 4087.0 157.100769 22757.0 159.116409 33277.0 161.096024 12279.0 161.132202 26007.0 163.111786 11690.0 163.148346 17345.0 169.100281 5886.0 171.117371 23416.0 173.095551 6225.0 173.132324 31298.0 175.111542 13231.0 175.147949 42858.0 177.163208 6154.0 182.107162 2719.0 183.116684 15084.0 185.132492 14071.0 187.112213 6964.0 187.148239 12186.0 189.126831 4322.0 189.164001 40754.0 191.17894 5242.0 195.896774 3164.0 197.131653 10021.0 199.147781 22382.0 201.12706 6321.0 201.163315 11848.0 203.143173 3675.0 211.147232 5988.0 213.163605 11261.0 215.142822 6637.0 215.179779 3403.0 217.157745 26027.0 225.161545 3628.0 227.179749 6824.0 239.178802 6597.0 241.194031 11552.0 243.176422 3230.0 245.187393 3307.0 257.188293 5132.0 267.20874 11007.0 285.221741 18399.0 289.178894 4407.0 313.212555 3652.0 389.317383 5480.0 407.329498 22359.0 425.910706 3144.0 435.325775 28720.0 453.335571 884336.0 478.345886 3038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118338 PEPMASS=407.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxin-6-yl-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxa mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C22H15ClN2O4/c23-16-4-2-1-3-15(16)22-25-17-12-14(6-8-18(17)29-22)24-21(26)13-5-7-19-20(11-13)28-10-9-27-19/h1-8,11-12H,9-10H2,(H,24,26) INCHIAUX=OJQVKVZCJCEDFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118338 SCANS=15903 65.038986 3867.0 68.997543 4959.0 69.033867 3163.0 79.018044 4142.0 79.054367 17906.0 81.03363 19188.0 95.01265 4508.0 104.27919 4933.0 106.02832 13088.0 107.012741 44425.0 107.036247 20117.0 108.044647 3257.0 109.028412 36709.0 119.012619 7573.0 121.028542 6670.0 130.064987 20918.0 134.023346 18292.0 134.035019 4602.0 135.04393 7174.0 137.023315 4087.0 137.059875 16665.0 138.010147 40797.0 138.983032 3245.0 138.99437 119938.0 153.054199 13487.0 158.059891 145864.0 158.074371 5987.0 163.038544 587871.0 168.043915 18441.0 168.0979 3296.0 170.060181 3490.0 186.054657 292709.0 196.039017 19545.0 209.07135 6162.0 211.062546 62032.0 214.04953 435903.0 228.019913 7102.0 236.057159 17257.0 242.045105 3191.0 243.03186 53086.0 244.039337 243045.0 245.047058 86008.0 245.072876 6218.0 246.031158 424485.0 269.069733 6646.0 271.026215 309355.0 281.047333 21975.0 283.024994 6143.0 295.062927 41201.0 299.058258 11901.0 305.046417 119843.0 305.083679 5945.0 308.045166 4258.0 309.041107 4268.0 318.086395 3436.0 323.057404 363755.0 333.040894 57557.0 334.022888 22354.0 337.040039 3294.0 351.052338 595501.0 377.069946 4307.0 379.045471 13065.0 389.067322 15034.0 407.078522 2741322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118339 PEPMASS=429.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxin-6-yl-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxa mide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C22H15ClN2O4/c23-16-4-2-1-3-15(16)22-25-17-12-14(6-8-18(17)29-22)24-21(26)13-5-7-19-20(11-13)28-10-9-27-19/h1-8,11-12H,9-10H2,(H,24,26) INCHIAUX=OJQVKVZCJCEDFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118339 SCANS=15904 52.526779 2274.0 54.179001 2133.0 62.551411 2530.0 74.16037 2181.0 81.565048 2830.0 215.383636 2472.0 429.060486 323187.0 447.071075 91762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118340 PEPMASS=405.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxin-6-yl-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxa mide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C22H15ClN2O4/c23-16-4-2-1-3-15(16)22-25-17-12-14(6-8-18(17)29-22)24-21(26)13-5-7-19-20(11-13)28-10-9-27-19/h1-8,11-12H,9-10H2,(H,24,26) INCHIAUX=OJQVKVZCJCEDFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118340 SCANS=15905 60.540722 2616.0 62.01894 2176.0 65.00312 3678.0 65.91684 2318.0 67.018562 16329.0 68.995232 10818.0 69.034264 71568.0 79.018761 9290.0 81.034332 10979.0 82.403198 3531.0 92.995522 3745.0 95.013802 56067.0 97.029312 41050.0 103.572502 2800.0 105.021957 348759.0 107.013786 59954.0 118.992737 2686.0 121.029404 12439.0 123.008926 47783.0 125.024612 11603.0 135.045471 3326.0 135.795486 2490.0 149.011642 22438.0 154.992615 2710.0 157.977905 2802.0 172.887405 2999.0 197.155975 3161.0 200.882172 10650.0 204.989243 5434.0 233.036179 3258.0 254.986343 10089.0 266.987732 13118.0 268.868225 3752.0 268.982452 3100.0 269.012848 11794.0 277.555084 3199.0 278.985199 4055.0 305.05191 3846.0 316.983459 3152.0 321.042114 9894.0 344.977966 4302.0 349.039886 4620.0 375.053955 4191.0 377.034088 29360.0 404.978027 62970.0 405.064911 838979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118341 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methoxyphenyl)-4-oxochromen-3-yloxy]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)O)cc1 INCHI=InChI=1S/C19H16O6/c1-11(19(21)22)24-18-16(20)14-5-3-4-6-15(14)25-17(18)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3,(H,21,22) INCHIAUX=QFVVEOVMEWNQHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118341 SCANS=15906 50.972038 2721.0 53.03899 4363.0 54.075459 2582.0 55.01836 5323.0 65.038979 3968.0 80.022903 2811.0 91.054512 36605.0 102.006157 3144.0 103.054298 15341.0 104.287727 3094.0 104.295219 3273.0 105.033546 26963.0 105.069832 3414.0 107.049011 48695.0 108.056458 4265.0 115.054413 6042.0 116.726768 2704.0 117.070099 5718.0 120.596359 3053.0 121.028343 224863.0 121.064552 36877.0 131.049149 72598.0 132.05719 12772.0 133.02832 55817.0 133.064957 28336.0 134.072876 6284.0 135.044067 43134.0 135.080078 14771.0 145.064651 99435.0 147.080399 68485.0 148.052231 4199.0 151.039551 5296.0 159.044052 7314.0 161.060013 16879.0 165.069794 5576.0 173.059982 19345.0 174.067825 14131.0 175.075226 6801.0 178.07814 7248.0 179.086243 26311.0 180.057022 5374.0 180.09404 3830.0 181.064682 23431.0 181.101318 3288.0 195.059814 3746.0 195.080185 101084.0 196.051926 5880.0 196.087662 25949.0 197.058899 34576.0 197.095245 4463.0 198.068741 5486.0 201.053299 9341.0 206.073242 12560.0 207.08046 11052.0 208.052017 51592.0 208.08699 23727.0 209.058929 20794.0 211.07518 55300.0 211.110703 39668.0 212.046494 4014.0 218.072403 26872.0 221.059586 17203.0 221.094833 20362.0 223.075043 45198.0 224.082947 80830.0 225.054245 77181.0 225.092331 12082.0 226.062332 23169.0 234.06752 48656.0 235.074951 46532.0 236.046585 25654.0 236.082291 13193.0 237.054291 97890.0 238.098068 13719.0 239.070175 192071.0 239.106064 34750.0 240.077942 90392.0 249.05452 31212.0 249.090851 19222.0 251.069962 149828.0 252.045609 6311.0 252.07782 63888.0 253.04953 157647.0 253.080597 6053.0 254.056564 27981.0 262.061768 4467.0 262.393982 3066.0 263.069641 31631.0 265.049347 28768.0 265.085052 14283.0 266.092926 6088.0 267.065155 455428.0 267.100372 42849.0 268.072632 432976.0 269.080383 331722.0 277.086578 19578.0 279.065277 19839.0 280.072815 128083.0 295.09613 2067643.0 323.09082 306720.0 341.101471 810918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118342 PEPMASS=363.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methoxyphenyl)-4-oxochromen-3-yloxy]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)O)cc1 INCHI=InChI=1S/C19H16O6/c1-11(19(21)22)24-18-16(20)14-5-3-4-6-15(14)25-17(18)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3,(H,21,22) INCHIAUX=QFVVEOVMEWNQHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118342 SCANS=15907 57.74017 2799.0 82.853958 2455.0 92.377487 3390.0 104.285072 2615.0 110.005562 2792.0 157.966812 3025.0 165.478973 2592.0 221.259537 2414.0 290.054626 1469726.0 291.062347 41031.0 319.093323 10926.0 331.08139 14643.0 363.083435 514015.0 363.215607 15529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118343 PEPMASS=339.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methoxyphenyl)-4-oxochromen-3-yloxy]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)O)cc1 INCHI=InChI=1S/C19H16O6/c1-11(19(21)22)24-18-16(20)14-5-3-4-6-15(14)25-17(18)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3,(H,21,22) INCHIAUX=QFVVEOVMEWNQHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118343 SCANS=15908 59.419109 2320.0 71.01339 2708.0 92.38958 3334.0 92.995888 5207.0 97.877953 2577.0 104.300377 2569.0 118.671547 2861.0 132.021637 35273.0 142.992249 3196.0 154.992447 2966.0 168.221451 2631.0 195.045273 332524.0 196.053162 3213.0 209.857529 4968.0 223.013977 3694.0 223.021606 4178.0 223.040237 279149.0 224.047806 50315.0 252.043015 524900.0 254.986252 11521.0 267.066498 532155.0 278.986359 4594.0 318.985809 3658.0 338.988525 14062.0 339.216461 4950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118344 PEPMASS=679.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methoxyphenyl)-4-oxochromen-3-yloxy]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)O)cc1 INCHI=InChI=1S/C19H16O6/c1-11(19(21)22)24-18-16(20)14-5-3-4-6-15(14)25-17(18)12-7-9-13(23-2)10-8-12/h3-11H,1-2H3,(H,21,22) INCHIAUX=QFVVEOVMEWNQHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118344 SCANS=15909 62.646599 2913.0 66.744957 3464.0 75.868347 3050.0 92.382103 3634.0 99.445038 3500.0 112.985863 28835.0 114.887573 3207.0 120.507301 2796.0 132.022202 5865.0 187.489883 3094.0 195.044937 93068.0 195.063492 5272.0 211.004303 5163.0 223.040207 75533.0 224.048264 21839.0 252.018066 4275.0 252.042923 274635.0 267.066498 287553.0 339.08963 7084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118345 PEPMASS=433.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=13609-67-1 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 INCHIAUX=BMCQMVFGOVHVNG-TUFAYURCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118345 SCANS=15910 65.038971 7516.0 65.902946 3758.0 67.054604 108808.0 69.033813 26571.0 69.070137 48447.0 71.049454 209476.0 74.195007 3612.0 75.043877 4362.0 79.054443 135903.0 81.033836 9000.0 81.070068 160622.0 83.049301 155093.0 83.085609 9413.0 85.064873 8998.0 89.059837 46943.0 91.047546 4533.0 91.0494 4429.0 91.054237 229141.0 93.069878 254549.0 93.076553 9345.0 95.049011 36797.0 95.085541 170628.0 97.064774 428881.0 99.043823 39863.0 99.080254 5323.0 103.054321 19072.0 105.069778 341631.0 107.048813 40363.0 107.085381 159469.0 109.064667 200363.0 109.100853 33081.0 110.072456 4341.0 111.080307 37038.0 115.054222 41749.0 116.422546 3944.0 117.069733 151798.0 119.04895 5408.0 119.085403 250266.0 121.064697 2836804.0 121.100883 70131.0 123.080276 376153.0 123.116928 4758.0 125.059219 4979.0 128.061813 93284.0 129.069748 197664.0 130.077454 16219.0 131.085373 276445.0 133.06459 59475.0 133.101044 143068.0 135.080338 200165.0 135.115967 47938.0 137.095993 61059.0 141.069794 200649.0 141.546295 3926.0 142.077698 63503.0 143.085449 486380.0 144.093369 27264.0 145.064926 41876.0 145.101089 436980.0 146.072876 4222.0 146.108871 27970.0 147.080368 162649.0 147.116638 455827.0 149.095963 79184.0 149.132477 55446.0 151.075012 16315.0 153.069199 19007.0 153.091187 4373.0 154.077682 46851.0 155.085403 247900.0 156.093201 9651.0 157.065231 33590.0 157.100998 289020.0 158.072571 14683.0 158.109192 5204.0 159.080246 125835.0 159.11673 225597.0 160.124268 8293.0 161.08136 7407.0 161.095947 156517.0 161.132324 55821.0 163.076141 5762.0 163.111557 228066.0 165.069901 34912.0 165.091263 7030.0 166.077042 20875.0 167.085495 143305.0 168.093369 29608.0 169.101013 284403.0 170.108414 16737.0 171.08017 121264.0 171.116623 137538.0 172.087875 7992.0 172.124557 53237.0 173.095963 254634.0 173.132065 100401.0 175.111725 124559.0 176.119736 5912.0 177.127136 22887.0 178.077744 14959.0 179.085526 54202.0 179.102905 6667.0 180.093155 29906.0 181.100983 159599.0 182.108871 19711.0 183.079987 21169.0 183.116821 170375.0 184.124924 9797.0 185.095978 109878.0 185.132248 145406.0 186.139328 13049.0 187.075394 6266.0 187.111649 161041.0 187.129944 8942.0 187.146515 29256.0 189.090729 6161.0 189.126923 57510.0 191.085968 6983.0 191.106339 20451.0 192.093338 27137.0 193.101517 93295.0 194.109039 31990.0 195.097504 8143.0 195.116531 140984.0 195.136551 4506.0 196.123688 19275.0 197.096588 68888.0 197.132156 109926.0 198.139023 6745.0 199.111115 56823.0 199.146866 33284.0 201.092712 4357.0 201.127411 55268.0 203.085861 13670.0 203.105743 8363.0 205.100739 36530.0 205.121872 21968.0 206.10881 24905.0 207.11647 123864.0 207.137741 28638.0 208.124008 21607.0 209.095871 22121.0 209.132126 264440.0 210.140213 41856.0 211.112015 43476.0 211.147659 97866.0 212.119156 6477.0 213.126923 62184.0 215.142883 37460.0 217.100723 8267.0 218.108566 19304.0 219.116364 48339.0 219.13768 6471.0 220.124207 23150.0 221.132462 93340.0 222.139633 14655.0 223.111557 47588.0 223.148148 70654.0 224.120316 5553.0 225.127228 95985.0 225.163422 65146.0 226.134567 4756.0 226.170441 7358.0 227.14267 46154.0 227.179016 5943.0 229.099945 5487.0 231.116287 8747.0 231.138031 25088.0 232.123856 24653.0 233.131729 48622.0 234.139801 19817.0 235.111404 19472.0 235.147736 36711.0 236.118484 7589.0 236.154984 20339.0 237.127167 34839.0 237.164047 19724.0 238.134933 4562.0 239.142517 115546.0 239.178696 27916.0 241.158798 30052.0 242.16539 23967.0 243.137939 30438.0 243.173615 14448.0 244.123978 4675.0 245.130692 8136.0 245.155365 4626.0 247.147476 52670.0 248.156067 5837.0 249.130966 13170.0 249.163315 160167.0 249.192825 6330.0 250.136154 7556.0 250.170807 21498.0 251.142624 114397.0 251.178787 70291.0 252.150406 41232.0 253.158188 302822.0 254.166199 18529.0 255.174164 17516.0 258.140808 8056.0 261.163361 37505.0 263.141724 20457.0 263.179474 28208.0 264.151001 8908.0 265.158936 57434.0 266.165588 35217.0 267.173889 436070.0 268.156799 6308.0 268.181458 260034.0 269.154266 33291.0 269.189026 283070.0 271.17038 5671.0 273.164276 31317.0 276.149933 7655.0 279.141479 8507.0 279.173737 181063.0 281.153015 58739.0 281.189606 87962.0 282.160278 27178.0 285.18335 35498.0 286.19223 23742.0 287.165436 6949.0 287.199432 89604.0 291.173645 138462.0 291.208008 8035.0 294.160492 27461.0 296.176697 6798.0 297.184204 463910.0 299.16275 18854.0 299.198517 11057.0 309.184265 471597.0 315.194336 56708.0 327.194885 774416.0 345.205444 1093054.0 357.242065 23341.0 415.246887 19643.0 433.257751 1455923.0 439.450714 3833.0 796.931091 4535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118346 PEPMASS=477.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=13609-67-1 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 INCHIAUX=BMCQMVFGOVHVNG-TUFAYURCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118346 SCANS=15911 68.922096 2313.0 69.755722 2377.0 73.595741 2417.0 76.007393 2590.0 82.39991 3127.0 84.970757 2259.0 87.044968 93303.0 92.934563 2456.0 93.327049 2647.0 97.870338 2516.0 104.283752 2568.0 119.370506 2448.0 137.060333 19265.0 138.453751 2371.0 188.83284 3507.0 189.091904 3099.0 209.797729 4697.0 325.180115 3717.0 343.19165 71796.0 431.243225 8896.0 477.249908 25375.0 748.461975 2628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118347 PEPMASS=467.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=13609-67-1 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 INCHIAUX=BMCQMVFGOVHVNG-TUFAYURCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118347 SCANS=15912 67.536377 2304.0 73.947891 2852.0 82.392731 2373.0 92.371162 4449.0 104.27829 2614.0 176.929428 10381.0 177.254089 2569.0 194.940842 11638.0 200.248581 2363.0 213.463913 2827.0 217.958496 2558.0 262.929321 2570.0 330.916382 4378.0 389.097412 2846.0 467.218079 4141.0 648.65686 2711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118348 PEPMASS=455.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=13609-67-1 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 INCHIAUX=BMCQMVFGOVHVNG-TUFAYURCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118348 SCANS=15913 65.69709 2506.0 73.943153 2459.0 104.274406 2988.0 110.979263 3469.0 148.982101 2465.0 163.026566 3363.0 166.345871 2777.0 265.956543 2818.0 311.064331 2479.0 367.187347 109464.0 408.212006 2681.0 434.964447 2581.0 455.239777 326742.0 477.659271 2979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118349 PEPMASS=489.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0] dec-3-yl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C26H33ClN2O5/c1-32-21-14-17(15-22(33-2)25(21)34-3)24-20-6-4-5-11-26(20,31)12-13-29(24)16-23(30)28-19-9-7-18(27)8-10-19/h7-10,14-15,20,24,31H,4-6,11-13,16H2,1-3H3,(H,28,30) INCHIAUX=GGLMSCZPJFBUAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118349 SCANS=15914 53.039001 5543.0 55.054691 4488.0 56.04998 605009.0 57.21925 3290.0 65.038933 17164.0 67.054626 332382.0 70.029007 21895.0 79.054497 44479.0 81.070053 67428.0 84.044853 35587.0 89.972748 3254.0 91.049103 4279.0 91.054413 73828.0 93.057533 4537.0 93.069862 16191.0 95.048737 4401.0 95.085663 4332.0 102.415863 4334.0 104.049973 5176.0 105.057098 14875.0 105.070168 4217.0 107.085388 40259.0 109.063583 4475.0 109.101219 81880.0 110.059708 12199.0 117.069359 4111.0 119.085617 83157.0 121.064697 5264.0 123.044373 4479.0 123.080299 4076.0 128.026108 241579.0 130.266617 3642.0 134.059891 4860.0 134.095963 4163.0 135.043915 5155.0 136.051804 26275.0 137.059586 20842.0 137.096466 3611.0 138.067093 26966.0 140.026138 3918281.0 148.051727 115988.0 148.063751 6869.0 148.111786 7337.0 151.038147 8536.0 151.075363 16304.0 154.041809 150921.0 154.062515 42236.0 161.059128 3840.0 162.055038 24592.0 165.054611 4303.0 166.062363 155201.0 167.070084 19836.0 168.021164 3344.0 169.085938 21762.0 175.075684 7569.0 176.083435 30559.0 177.078049 136696.0 179.037094 5600.0 180.079636 4427.0 181.0858 1230976.0 181.524094 4323.0 185.047668 198860.0 187.075699 5857.0 188.082413 8921.0 189.054703 3801.0 189.091431 8166.0 191.070496 7152.0 192.077667 17570.0 195.101639 8331.0 197.047531 784262.0 197.081131 30600.0 201.090515 20255.0 201.12709 6709.0 202.098358 30411.0 203.071365 5355.0 203.107681 4348.0 204.077682 7351.0 204.114059 4132.0 205.122559 4235.0 207.101807 50422.0 208.096603 23486.0 211.063141 803458.0 213.091263 5411.0 213.127716 7726.0 215.107086 7583.0 216.114502 5196.0 219.101303 29955.0 228.113464 7144.0 229.122726 34063.0 230.131012 30662.0 231.101639 8735.0 233.116318 27755.0 241.122665 14433.0 244.146332 42213.0 256.139557 20824.0 261.148804 44111.0 270.148621 22115.0 274.143188 17580.0 275.163971 152913.0 279.159119 33198.0 284.164459 45410.0 285.1716 8077.0 286.143402 20080.0 287.16391 177284.0 288.158264 18346.0 292.381104 4308.0 293.174591 49907.0 302.175262 24379.0 305.175079 23408.0 316.190674 30010.0 333.538086 4353.0 334.200562 22664.0 363.110657 27040.0 471.203979 1140951.0 489.214508 1029641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118350 PEPMASS=533.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0] dec-3-yl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C26H33ClN2O5/c1-32-21-14-17(15-22(33-2)25(21)34-3)24-20-6-4-5-11-26(20,31)12-13-29(24)16-23(30)28-19-9-7-18(27)8-10-19/h7-10,14-15,20,24,31H,4-6,11-13,16H2,1-3H3,(H,28,30) INCHIAUX=GGLMSCZPJFBUAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118350 SCANS=15915 56.76207 2480.0 78.319527 2579.0 82.029503 42750.0 92.395477 2703.0 106.865997 2799.0 126.011513 427714.0 136.233826 2879.0 140.286026 2855.0 151.039856 4791.0 157.998001 3298.0 166.006332 13974.0 168.021774 5290.0 183.032593 11476.0 198.056076 2942.0 207.938049 13674.0 209.048676 44300.0 251.006149 2659.0 270.033051 2476.0 274.10907 16541.0 289.131165 31009.0 304.155792 17503.0 385.245209 2939.0 487.200775 437725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118351 PEPMASS=487.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0] dec-3-yl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C26H33ClN2O5/c1-32-21-14-17(15-22(33-2)25(21)34-3)24-20-6-4-5-11-26(20,31)12-13-29(24)16-23(30)28-19-9-7-18(27)8-10-19/h7-10,14-15,20,24,31H,4-6,11-13,16H2,1-3H3,(H,28,30) INCHIAUX=GGLMSCZPJFBUAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118351 SCANS=15916 50.78307 3308.0 55.679169 2982.0 66.75795 2883.0 82.029663 160403.0 97.065857 13183.0 101.742683 3076.0 104.307564 3691.0 105.152184 3383.0 106.460426 3227.0 126.011612 3264161.0 140.027634 5268.0 142.75296 3313.0 146.042664 3168.0 148.112991 6212.0 151.039902 46763.0 151.991043 27433.0 164.0345 4967.0 164.048248 15199.0 166.006577 118278.0 166.063354 16606.0 168.022385 46376.0 170.001694 7016.0 179.071472 6033.0 183.03299 100165.0 193.073196 3649.0 198.0522 12075.0 205.086441 3972.0 209.048706 377281.0 211.317261 5687.0 244.111115 5508.0 246.112122 4504.0 256.100769 5026.0 259.13269 5080.0 261.114929 5492.0 271.123199 17294.0 274.108398 224135.0 286.144714 15733.0 288.125061 4966.0 289.131683 222158.0 301.112854 4894.0 304.155243 81429.0 360.180511 3925.0 447.061493 3042.0 487.200531 2882808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118352 PEPMASS=511.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0] dec-3-yl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C26H33ClN2O5/c1-32-21-14-17(15-22(33-2)25(21)34-3)24-20-6-4-5-11-26(20,31)12-13-29(24)16-23(30)28-19-9-7-18(27)8-10-19/h7-10,14-15,20,24,31H,4-6,11-13,16H2,1-3H3,(H,28,30) INCHIAUX=GGLMSCZPJFBUAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118352 SCANS=15917 50.105511 2428.0 55.173981 2794.0 63.009472 2589.0 98.687363 2928.0 104.127617 2502.0 144.33255 2766.0 224.782318 2889.0 224.807037 3281.0 281.46521 2975.0 511.196716 2496952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118353 PEPMASS=422.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-[2-(4-fluorophenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-[4-(methyl ethyl)phenyl]prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C=CC(=O)N2CCC3(O)CCCCC3C2c2ccc(F)cc2)cc1 INCHI=InChI=1S/C27H32FNO2/c1-19(2)21-9-6-20(7-10-21)8-15-25(30)29-18-17-27(31)16-4-3-5-24(27)26(29)22-11-13-23(28)14-12-22/h6-15,19,24,26,31H,3-5,16-18H2,1-2H3/b15-8+ INCHIAUX=ZNMDYRBJLIGPMV-OVCLIPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118353 SCANS=15918 51.023479 23376.0 53.002651 36469.0 57.398911 19265.0 62.67144 18302.0 66.298897 16774.0 66.748291 21326.0 67.054619 1047064.0 69.070107 74039.0 69.116173 16858.0 74.994461 18184.0 77.038857 44018.0 79.054649 130511.0 81.070236 196923.0 91.054337 317985.0 92.384262 19087.0 93.069923 311164.0 97.924103 17627.0 102.046562 19996.0 103.054123 1836057.0 105.069748 282365.0 109.044739 1608055.0 109.101189 689091.0 115.054024 105857.0 117.069633 269472.0 119.085213 73414.0 123.060654 39939.0 124.055344 261082.0 128.061432 24205.0 129.069168 67603.0 130.077469 259234.0 131.049088 48317232.0 133.044464 29652.0 135.060196 617452.0 136.05542 273506.0 136.111374 137483.0 138.070251 19285.0 143.085526 87155.0 145.100998 913651.0 146.05191 25150.0 147.060318 222314.0 148.075027 73181.0 149.059845 30912.0 153.068588 65465.0 154.12204 183960.0 155.085709 134454.0 158.072998 28462.0 159.060394 380841.0 161.076447 184998.0 172.075119 77944.0 173.095947 20193522.0 187.091171 157779.0 190.122803 190074.0 203.122894 42359.0 215.122711 407231.0 216.138123 110759.0 232.149216 5116632.0 235.895554 19399.0 250.159637 916715.0 283.730988 17927.0 326.212219 68483.0 404.237579 4745595.0 422.248108 11473696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118354 PEPMASS=444.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-[2-(4-fluorophenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-[4-(methyl ethyl)phenyl]prop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C=CC(=O)N2CCC3(O)CCCCC3C2c2ccc(F)cc2)cc1 INCHI=InChI=1S/C27H32FNO2/c1-19(2)21-9-6-20(7-10-21)8-15-25(30)29-18-17-27(31)16-4-3-5-24(27)26(29)22-11-13-23(28)14-12-22/h6-15,19,24,26,31H,3-5,16-18H2,1-2H3/b15-8+ INCHIAUX=ZNMDYRBJLIGPMV-OVCLIPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118354 SCANS=15919 53.26099 3266.0 82.39872 3940.0 90.391403 3837.0 92.376923 3730.0 122.536697 3847.0 134.511688 3111.0 140.71402 3277.0 142.005295 3692.0 153.231033 3099.0 157.985947 4392.0 208.231247 6890.0 208.253204 5621.0 242.053909 3718.0 303.188599 3889.0 429.209625 5927.0 444.230164 8393434.0 462.244476 28731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118355 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C=CC(=O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C18H16O5/c1-20-14-5-8-16(21-2)13(9-14)3-6-15(19)12-4-7-17-18(10-12)23-11-22-17/h3-10H,11H2,1-2H3/b6-3+ INCHIAUX=GHSGVKQCGCFKTI-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118355 SCANS=15920 50.01564 18169.0 51.023659 64403.0 53.002628 109588.0 53.038971 20901.0 55.01833 204768.0 59.115421 12799.0 63.023628 20731.0 65.038948 809156.0 67.018219 72009.0 67.054741 15997.0 68.997467 499576.0 69.03373 23139.0 71.012871 30076.0 71.049454 124482.0 77.038643 94945.0 79.054466 875795.0 81.033913 16848.0 82.393867 15507.0 89.038742 61114.0 91.054428 207927.0 92.371887 17072.0 93.033401 25232.0 95.012779 513828.0 95.049217 87400.0 95.17485 12223.0 99.772827 13721.0 103.054131 152232.0 104.278374 15482.0 105.033363 211486.0 105.069839 282556.0 107.049149 81520.0 109.028297 67662.0 109.064842 21656.0 113.551323 13590.0 115.05352 25008.0 116.06205 14364.0 117.033829 55905.0 118.041283 21497.0 119.049049 89152.0 120.056396 27535.0 121.028313 19254.0 121.064598 108184.0 123.044067 24670.0 124.05201 16968.0 125.02269 132787.0 131.04924 76302.0 133.02829 155086.0 135.043915 33101734.0 137.022903 27095.0 137.059479 26071.0 139.038864 93535.0 139.075348 21312.0 143.049103 15529.0 145.028275 29628.0 147.043884 519720.0 148.05162 1461667.0 149.023178 14304805.0 149.058807 252103.0 153.070084 134521.0 159.044113 19137.0 160.958282 13550.0 161.023285 366487.0 161.059158 15498.0 163.038742 56511.0 163.074631 74460.0 165.05484 214492.0 165.069702 27732.0 175.038803 1096737.0 176.046616 4207778.0 177.054993 27244.0 181.064285 209599.0 182.071426 19219.0 185.094833 16769.0 191.069962 1159312.0 195.079895 31956.0 198.068344 129111.0 209.059036 26011.0 210.065781 21358.0 211.075912 44499.0 213.090637 193421.0 222.066528 34098.0 225.052399 22376.0 226.062073 62254.0 238.0616 23958.0 239.069946 24688.0 240.077606 22900.0 241.086044 249957.0 243.101257 58509.0 253.083694 19261.0 255.06517 109200.0 255.09436 16593.0 267.06369 17033.0 271.095917 13386488.0 280.072937 72795.0 281.08075 65635.0 282.084747 68673.0 313.106201 8336289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118356 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C=CC(=O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C18H16O5/c1-20-14-5-8-16(21-2)13(9-14)3-6-15(19)12-4-7-17-18(10-12)23-11-22-17/h3-10H,11H2,1-2H3/b6-3+ INCHIAUX=GHSGVKQCGCFKTI-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118356 SCANS=15921 50.467789 2117.0 55.518372 2135.0 66.744438 2280.0 68.399567 1973.0 69.172592 2320.0 104.277252 2414.0 164.630356 2645.0 167.582809 1989.0 335.088196 110262.0 335.12851 5158.0 335.218842 17844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118357 PEPMASS=322.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-(3,4-dimethylphenyl)isoxazol-5 -one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2=NOC(=O)C2=Cc2ccc3c(c2)OCO3)cc1C INCHI=InChI=1S/C19H15NO4/c1-11-3-5-14(7-12(11)2)18-15(19(21)24-20-18)8-13-4-6-16-17(9-13)23-10-22-16/h3-9H,10H2,1-2H3/b15-8- INCHIAUX=GTHIKWPDZKULJR-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118357 SCANS=15922 50.01572 13056.0 51.023521 27343.0 53.0392 30071.0 55.01836 59157.0 57.59153 13227.0 65.038857 156986.0 66.046791 26719.0 67.018173 12276.0 67.054588 20912.0 69.033821 129449.0 71.743317 11588.0 74.910629 12535.0 76.118141 11599.0 77.03907 61103.0 79.054497 2700404.0 81.033821 30251.0 81.070236 230174.0 89.038696 24437.0 91.054482 142500.0 92.373627 16183.0 94.041344 56208.0 95.04924 61243.0 103.054199 658711.0 105.069862 5390962.0 107.048462 13301.0 108.056587 14222.0 109.064621 163056.0 123.08033 1246965.0 132.668015 31442.0 133.064789 46726264.0 133.074738 2029536.0 133.463547 30469.0 134.067993 26346.0 135.044159 29662.0 146.095963 51367.0 147.043152 20207.0 158.059052 25924.0 160.03949 20290.0 161.023117 799902.0 186.017883 23098.0 188.034973 117529.0 190.049652 31100.0 206.044434 1123058.0 218.095581 57052.0 220.113007 14840.0 234.039307 519612.0 236.105728 22231.0 248.1073 66198.0 261.076355 15398.0 264.103119 107111.0 276.100372 169810.0 278.117371 17362.0 292.096558 87155.0 294.112122 111753.0 304.095459 49180.0 322.10675 20885260.0 323.614594 18547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118358 PEPMASS=321.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-(3,4-dimethylphenyl)isoxazol-5 -one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2=NOC(=O)C2=Cc2ccc3c(c2)OCO3)cc1C INCHI=InChI=1S/C19H15NO4/c1-11-3-5-14(7-12(11)2)18-15(19(21)24-20-18)8-13-4-6-16-17(9-13)23-10-22-16/h3-9H,10H2,1-2H3/b15-8- INCHIAUX=GTHIKWPDZKULJR-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118358 SCANS=15923 53.039131 3199.0 57.325432 2301.0 59.41008 2599.0 65.039139 3289.0 69.033928 2550.0 69.170174 2415.0 79.054527 34723.0 91.503357 2267.0 92.379669 2456.0 103.054077 3456.0 105.069923 62178.0 123.080101 18392.0 131.382187 2667.0 133.064774 1100438.0 165.87175 2453.0 167.41301 2210.0 184.888702 11773.0 219.930557 2341.0 321.056061 3531.0 321.098694 107399.0 321.165466 4026.0 322.106506 3042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118359 PEPMASS=287.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-methyl-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C14H14N4OS/c1-9-4-3-5-10(6-9)7-20-14-17-11-12(18(14)2)15-8-16-13(11)19/h3-6,8H,7H2,1-2H3,(H,15,16,19) INCHIAUX=RCJKACHYRIHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118359 SCANS=15924 50.015629 4362.0 51.023399 12948.0 53.039028 45126.0 62.703331 2929.0 62.82869 2833.0 77.038979 7438.0 79.054497 319265.0 81.033623 6343.0 82.405121 3540.0 84.959991 4174.0 86.077316 3622.0 92.384644 2942.0 95.049149 18969.0 98.782028 2907.0 103.054169 187265.0 104.062767 3036.0 105.069862 7220557.0 107.77253 2952.0 146.096329 5390.0 155.976532 2895.0 157.980606 3084.0 161.078613 3431.0 173.29216 2910.0 185.40741 2919.0 213.567322 3780.0 287.09552 760760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118360 PEPMASS=309.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-methyl-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C14H14N4OS/c1-9-4-3-5-10(6-9)7-20-14-17-11-12(18(14)2)15-8-16-13(11)19/h3-6,8H,7H2,1-2H3,(H,15,16,19) INCHIAUX=RCJKACHYRIHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118360 SCANS=15925 55.257179 2249.0 60.546532 2055.0 73.961761 2178.0 82.406807 3040.0 97.051727 2297.0 105.069893 12195.0 125.015083 3001.0 127.012466 24469.0 136.225586 2834.0 143.005783 14102.0 145.781815 3185.0 179.05658 9541.0 200.811279 2546.0 204.007416 102959.0 276.491974 2551.0 293.798615 2783.0 309.077606 1234910.0 318.792664 2579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118361 PEPMASS=285.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=9-methyl-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C14H14N4OS/c1-9-4-3-5-10(6-9)7-20-14-17-11-12(18(14)2)15-8-16-13(11)19/h3-6,8H,7H2,1-2H3,(H,15,16,19) INCHIAUX=RCJKACHYRIHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118361 SCANS=15926 57.77668 2280.0 57.975182 8297.0 60.004848 2177.0 68.995453 2325.0 73.962738 2311.0 82.410004 2716.0 86.141083 2505.0 118.669228 3318.0 130.065582 3229.0 131.676315 2288.0 136.230682 3026.0 136.986404 2507.0 147.031647 12503.0 149.048218 2684.0 179.003601 90932.0 180.011261 555409.0 211.234818 2424.0 216.989304 3802.0 227.128876 3193.0 264.70993 2338.0 284.982178 4642.0 285.081787 273255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118362 PEPMASS=311.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22)/b12-5+ INCHIAUX=NJZQPGSNWQZNIH-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118362 SCANS=15927 53.039108 5649.0 55.01828 4026.0 58.15799 2699.0 66.0467 21032.0 67.138153 3735.0 73.950241 3367.0 79.054489 162493.0 90.04673 11868.0 91.054451 6068.0 92.049637 7967.0 93.539238 3037.0 95.048927 5110.0 102.046257 3551.0 103.046829 6799.0 103.054176 151830.0 104.282211 5718.0 105.045517 3001.0 105.069801 150656.0 107.060158 84412.0 109.075951 111247.0 110.059471 3237.0 115.053871 5232.0 115.610367 4317.0 118.041199 216573.0 120.057083 31075.0 133.064728 2957280.0 135.054901 16704.0 135.080353 42618.0 146.036163 14181.0 149.070908 5566.0 151.075668 3163.0 151.086441 141931.0 161.05957 5817827.0 177.065536 29661.0 179.105316 3770.0 181.082993 4636.0 203.080963 64250.0 203.419876 4074.0 269.12793 5590.0 293.122986 3244.0 311.138397 3011964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118363 PEPMASS=333.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22)/b12-5+ INCHIAUX=NJZQPGSNWQZNIH-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118363 SCANS=15928 50.795052 2541.0 51.93084 2433.0 73.948212 3046.0 75.282822 2849.0 81.603218 2891.0 81.827797 2946.0 98.984032 3344.0 134.227417 2882.0 157.960602 3783.0 175.166611 2621.0 175.422653 3339.0 180.296661 2774.0 318.097412 4684.0 333.120575 4903728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118364 PEPMASS=309.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22)/b12-5+ INCHIAUX=NJZQPGSNWQZNIH-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118364 SCANS=15929 58.696999 2752.0 65.591469 3025.0 82.406273 3403.0 82.487167 3004.0 84.617462 3075.0 104.024147 3188.0 104.293907 3785.0 104.953773 14578.0 105.045753 24423.0 106.053589 84481.0 108.77121 2906.0 117.034561 618108.0 118.666328 3309.0 119.050339 20239.0 121.029388 85504.0 123.045486 14544.0 132.045258 6097.0 133.029724 28530.0 133.040634 304670.0 134.02533 5276.0 134.037018 6612.0 136.216644 4666.0 137.463928 2834.0 145.029541 252563.0 145.039886 10513.0 148.064194 164433.0 148.077728 4790.0 149.072021 437583.0 158.048645 5843.0 159.019791 11958.0 159.056381 15013.0 160.041351 3236.0 173.072052 7393.0 175.05127 208344.0 188.05986 11382.0 201.067429 27776.0 204.989761 19002.0 207.070084 6672.0 208.078125 6426.0 209.085419 4199.0 209.784943 7001.0 209.804886 3845.0 223.087204 5650.0 224.996216 6331.0 226.770218 3364.0 234.056137 5889.0 236.072021 93708.0 237.067261 53576.0 242.984787 3231.0 249.065659 3396.0 250.089645 130747.0 251.082748 639137.0 252.09053 21562.0 253.098221 42792.0 265.098389 109280.0 266.105133 38120.0 267.114594 25146.0 275.082947 3935.0 277.062103 4235.0 277.096222 2967.0 278.082947 13668.0 279.077545 187730.0 293.093597 2522504.0 294.100677 28093.0 309.124817 3456980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118365 PEPMASS=355.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-(4-methoxyphenyl)prop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1 INCHI=InChI=1S/C18H18N2O3/c1-13(21)19-15-6-8-16(9-7-15)20-18(22)12-5-14-3-10-17(23-2)11-4-14/h3-12H,1-2H3,(H,19,21)(H,20,22)/b12-5+ INCHIAUX=NJZQPGSNWQZNIH-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118365 SCANS=15930 87.889977 2259.0 104.289558 2831.0 104.30838 2275.0 117.034569 38377.0 121.029137 5022.0 133.030502 2976.0 133.040421 23859.0 140.151077 3125.0 145.029282 24257.0 148.063904 22044.0 149.071747 55696.0 159.056366 3024.0 175.05101 35215.0 187.919159 2775.0 209.876434 5634.0 236.072464 14572.0 237.066742 4832.0 250.087814 10268.0 251.082245 49009.0 265.098999 12715.0 266.105988 3372.0 267.112305 4335.0 279.076752 18541.0 293.093262 392501.0 294.102112 2991.0 309.124542 576542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118366 PEPMASS=314.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[3-(4-chloro-6,7-dimethoxy-2H-benzo[3,4-d]1,3-dioxolen-5-yl)isoxazol-5-yl]meth an-1-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(Cl)c(-c3cc(CO)on3)c1OC)OCO2 INCHI=InChI=1S/C13H12ClNO6/c1-17-10-8(7-3-6(4-16)21-15-7)9(14)11-13(12(10)18-2)20-5-19-11/h3,16H,4-5H2,1-2H3 INCHIAUX=NSQLRHGFKIZZIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118366 SCANS=15931 53.039028 23834.0 53.18259 14269.0 55.01833 177571.0 60.546711 14372.0 61.758739 14731.0 62.628479 14332.0 65.038963 176036.0 66.034264 17378.0 66.04644 16832.0 67.018143 32810.0 68.049591 24212.0 68.997414 89252.0 69.033699 36465.0 72.575607 13009.0 72.984444 147619.0 77.038116 15620.0 78.033592 20443.0 79.017738 23088.0 79.054207 87022.0 80.049561 29719.0 81.033531 79468.0 82.403679 15802.0 83.012894 37626.0 84.020271 16759.0 85.028633 14806.0 85.991798 32889.0 86.249451 17961.0 86.963287 75513.0 86.999893 120586.0 88.978943 19405.0 90.033836 19502.0 91.042 16915.0 91.054237 31015.0 92.049522 35025.0 92.997231 23324.0 93.033333 23037.0 94.028442 16459.0 94.040993 35006.0 95.048973 82264.0 96.044456 23107.0 97.02832 28542.0 98.036041 25765.0 98.999519 629610.0 100.006477 17227.0 100.978561 82613.0 101.003418 17435.0 101.015022 16927.0 104.049187 103993.0 105.033302 79795.0 106.02784 20618.0 106.064888 30280.0 107.012253 16804.0 107.048737 33102.0 108.044159 23309.0 108.057198 55330.0 109.027908 62656.0 110.036339 25102.0 112.978523 28044.0 113.015106 245652.0 113.986366 62759.0 114.010513 292874.0 114.994209 169801.0 115.989037 14774.0 116.001907 19880.0 116.049026 25087.0 119.035744 18932.0 120.04393 111706.0 121.029053 15154.0 122.99807 17111.0 123.043694 27982.0 123.994492 15733.0 124.039719 20519.0 124.051231 16084.0 125.014977 23334.0 126.010063 103140.0 126.994347 141411.0 127.017998 18891.0 127.990868 14064.0 128.003036 18192.0 128.025726 29497.0 128.973724 27034.0 128.998047 27701.0 129.009781 280895.0 130.004318 23100.0 130.989166 18200.0 131.025467 18747.0 132.044144 135522.0 133.028107 31478.0 133.051834 73959.0 134.023499 15695.0 134.035614 22926.0 134.059601 66423.0 136.038803 59804.0 136.455139 14702.0 137.058731 34230.0 138.05632 19301.0 138.067078 157034.0 138.994049 35629.0 139.018585 14473.0 139.965012 22295.0 139.989548 62147.0 140.00116 26015.0 140.972565 32603.0 140.997452 54407.0 141.009842 242707.0 141.982773 21724.0 142.005219 656852.0 142.017609 34499.0 142.989227 351992.0 143.013504 25753.0 143.025436 81609.0 144.020615 165563.0 144.99353 15837.0 145.004913 97161.0 145.999802 28933.0 146.023178 67529.0 146.05957 23039.0 148.038879 118647.0 149.046677 36660.0 150.054459 26734.0 151.038712 64326.0 152.997147 32978.0 154.005066 276868.0 154.988968 122662.0 155.012924 23304.0 155.983551 33118.0 156.02092 75136.0 156.968765 33340.0 157.004211 160430.0 157.976746 27428.0 157.999634 24892.0 158.013138 59789.0 159.020096 28179.0 160.039062 161022.0 161.046661 27312.0 162.055267 114511.0 163.038605 19322.0 164.033508 56807.0 165.041519 17927.0 166.005264 65377.0 166.049744 21249.0 166.989227 104286.0 167.012589 33237.0 167.057755 64314.0 167.984329 63302.0 167.997665 19085.0 168.020508 83827.0 168.990799 126059.0 169.0065 130994.0 169.977188 18441.0 169.98262 18144.0 169.999954 340747.0 170.983841 367569.0 171.006226 24748.0 171.020813 141318.0 171.991196 72915.0 172.016586 18547.0 172.039566 16494.0 172.985336 18468.0 173.000107 150560.0 173.036148 75547.0 175.039139 62281.0 176.033081 108357.0 177.041183 70781.0 178.050049 127001.0 179.01387 28237.0 179.057159 26342.0 179.985291 17921.0 180.041382 34310.0 181.999817 368129.0 182.983902 61877.0 183.007431 139977.0 183.992661 63749.0 184.015793 73957.0 184.962814 16901.0 185.000671 187546.0 185.994308 154067.0 186.011124 142082.0 186.979248 69496.0 187.000641 22680.0 188.034164 75879.0 188.995178 65790.0 189.041794 70227.0 190.049454 98668.0 191.057709 60267.0 191.98494 19577.0 192.026016 31151.0 192.043411 34029.0 192.06575 62804.0 194.000412 88082.0 194.044479 85111.0 195.007812 129927.0 195.066452 109384.0 195.97876 243450.0 196.014633 158887.0 196.983459 43122.0 196.999802 115821.0 197.973663 24077.0 197.994354 477380.0 198.029434 22407.0 198.978622 213164.0 199.002335 203845.0 199.017807 78342.0 199.986862 892432.0 200.008255 66354.0 200.99498 852207.0 201.014557 31546.0 201.030838 20106.0 201.988968 317970.0 202.006027 18161.0 202.025085 18889.0 203.056656 17962.0 204.029129 35618.0 205.036591 93219.0 206.043289 185476.0 207.007401 69612.0 207.052048 98937.0 207.979553 104889.0 208.014725 32170.0 208.985291 23730.0 209.994919 551785.0 210.029449 47827.0 210.075195 18324.0 210.978989 1015378.0 211.002716 532331.0 211.722748 19688.0 211.972641 159868.0 212.009781 185533.0 212.98111 146363.0 212.996033 132953.0 213.01857 89894.0 214.002304 1108602.0 214.026108 306077.0 215.010788 279064.0 216.003876 294525.0 216.018646 443807.0 217.01297 64581.0 217.034836 45280.0 218.044205 231302.0 219.052383 31948.0 220.024017 27290.0 220.060242 252432.0 221.067657 60669.0 221.994736 974806.0 222.039078 107923.0 222.979645 30291.0 223.002457 330327.0 223.972061 23708.0 223.986679 20233.0 224.01033 603526.0 224.981033 430727.0 225.019547 66324.0 225.989487 3192715.0 226.973267 64714.0 226.996201 533145.0 228.003586 436089.0 229.013336 285388.0 229.026306 217715.0 230.021225 21390.0 230.044327 64161.0 231.029251 128893.0 232.036591 22589.0 233.031372 28033.0 234.039398 75857.0 235.047577 32604.0 236.010742 191028.0 236.053818 145278.0 237.018021 432312.0 237.061066 27295.0 237.989288 685416.0 238.025787 71319.0 238.995377 118057.0 240.005173 3296278.0 241.013062 7887077.0 241.984894 80470.0 242.02121 107496.0 242.9935 78704.0 244.037033 150920.0 246.039062 96492.0 247.046249 87665.0 248.055969 116405.0 249.988922 210824.0 250.997513 76587.0 252.005234 371289.0 252.976929 3521122.0 253.01265 1068104.0 253.988495 53738.0 254.02034 296255.0 255.029099 222045.0 256.000549 224196.0 256.036652 756151.0 257.005615 54410.0 259.036713 33538.0 264.006012 21858.0 264.049591 124350.0 265.012634 294231.0 265.990967 34581.0 268.000183 10440479.0 270.015717 141186.0 278.064331 154489.0 279.073395 319993.0 280.001282 20088.0 281.008087 443568.0 283.023102 128429.0 283.995117 151525.0 284.031769 229545.0 296.030548 26817.0 298.012115 24372.0 299.01825 2528940.0 314.041718 21004336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118367 PEPMASS=336.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[3-(4-chloro-6,7-dimethoxy-2H-benzo[3,4-d]1,3-dioxolen-5-yl)isoxazol-5-yl]meth an-1-ol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(Cl)c(-c3cc(CO)on3)c1OC)OCO2 INCHI=InChI=1S/C13H12ClNO6/c1-17-10-8(7-3-6(4-16)21-15-7)9(14)11-13(12(10)18-2)20-5-19-11/h3,16H,4-5H2,1-2H3 INCHIAUX=NSQLRHGFKIZZIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118367 SCANS=15932 73.498802 2066.0 84.884262 2451.0 85.069092 2231.0 87.261093 2260.0 140.21814 2319.0 154.741333 2261.0 185.268829 2174.0 303.981476 2368.0 321.001129 4284.0 336.023682 166759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118368 PEPMASS=312.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[3-(4-chloro-6,7-dimethoxy-2H-benzo[3,4-d]1,3-dioxolen-5-yl)isoxazol-5-yl]meth an-1-ol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(Cl)c(-c3cc(CO)on3)c1OC)OCO2 INCHI=InChI=1S/C13H12ClNO6/c1-17-10-8(7-3-6(4-16)21-15-7)9(14)11-13(12(10)18-2)20-5-19-11/h3,16H,4-5H2,1-2H3 INCHIAUX=NSQLRHGFKIZZIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118368 SCANS=15933 56.990429 2443.0 73.115143 2465.0 82.410759 2368.0 98.024292 2879.0 108.59594 2032.0 113.254349 2084.0 118.029716 2710.0 145.309738 2100.0 146.024628 5393.0 146.961472 4183.0 148.004272 3037.0 150.019547 4244.0 158.007309 2561.0 162.019806 4252.0 174.019272 33654.0 174.956482 2635.0 175.959137 5314.0 178.014359 5370.0 189.005692 3048.0 190.014465 10788.0 209.959763 15464.0 218.009171 17756.0 223.975922 3597.0 224.983566 3422.0 225.989777 3757.0 232.025024 2797.0 237.98967 2418.0 238.999725 5266.0 240.005203 2746.0 246.004227 10705.0 251.970657 20183.0 253.985626 44494.0 269.011047 3131.0 279.96701 3797.0 281.981323 74012.0 297.004639 43195.0 312.027924 172508.0 460.381775 2647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118369 PEPMASS=314.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2Z)-3-(4-acetyloxy-3-methoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:205060 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(C#N)=Cc1ccc(OC(C)=O)c(OC)c1 INCHI=InChI=1S/C14H13NO5/c1-9(16)20-12-5-4-10(7-13(12)18-2)6-11(8-15)14(17)19-3/h4-7H,1-3H3/b11-6- INCHIAUX=NBVRGELKMHKHPP-WDZFZDKYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118369 SCANS=15934 53.039028 23834.0 53.18259 14269.0 55.01833 177571.0 60.546711 14372.0 61.758739 14731.0 62.628479 14332.0 65.038963 176036.0 66.034264 17378.0 66.04644 16832.0 67.018143 32810.0 68.049591 24212.0 68.997414 89252.0 69.033699 36465.0 72.575607 13009.0 72.984444 147619.0 77.038116 15620.0 78.033592 20443.0 79.017738 23088.0 79.054207 87022.0 80.049561 29719.0 81.033531 79468.0 82.403679 15802.0 83.012894 37626.0 84.020271 16759.0 85.028633 14806.0 85.991798 32889.0 86.249451 17961.0 86.963287 75513.0 86.999893 120586.0 88.978943 19405.0 90.033836 19502.0 91.042 16915.0 91.054237 31015.0 92.049522 35025.0 92.997231 23324.0 93.033333 23037.0 94.028442 16459.0 94.040993 35006.0 95.048973 82264.0 96.044456 23107.0 97.02832 28542.0 98.036041 25765.0 98.999519 629610.0 100.006477 17227.0 100.978561 82613.0 101.003418 17435.0 101.015022 16927.0 104.049187 103993.0 105.033302 79795.0 106.02784 20618.0 106.064888 30280.0 107.012253 16804.0 107.048737 33102.0 108.044159 23309.0 108.057198 55330.0 109.027908 62656.0 110.036339 25102.0 112.978523 28044.0 113.015106 245652.0 113.986366 62759.0 114.010513 292874.0 114.994209 169801.0 115.989037 14774.0 116.001907 19880.0 116.049026 25087.0 119.035744 18932.0 120.04393 111706.0 121.029053 15154.0 122.99807 17111.0 123.043694 27982.0 123.994492 15733.0 124.039719 20519.0 124.051231 16084.0 125.014977 23334.0 126.010063 103140.0 126.994347 141411.0 127.017998 18891.0 127.990868 14064.0 128.003036 18192.0 128.025726 29497.0 128.973724 27034.0 128.998047 27701.0 129.009781 280895.0 130.004318 23100.0 130.989166 18200.0 131.025467 18747.0 132.044144 135522.0 133.028107 31478.0 133.051834 73959.0 134.023499 15695.0 134.035614 22926.0 134.059601 66423.0 136.038803 59804.0 136.455139 14702.0 137.058731 34230.0 138.05632 19301.0 138.067078 157034.0 138.994049 35629.0 139.018585 14473.0 139.965012 22295.0 139.989548 62147.0 140.00116 26015.0 140.972565 32603.0 140.997452 54407.0 141.009842 242707.0 141.982773 21724.0 142.005219 656852.0 142.017609 34499.0 142.989227 351992.0 143.013504 25753.0 143.025436 81609.0 144.020615 165563.0 144.99353 15837.0 145.004913 97161.0 145.999802 28933.0 146.023178 67529.0 146.05957 23039.0 148.038879 118647.0 149.046677 36660.0 150.054459 26734.0 151.038712 64326.0 152.997147 32978.0 154.005066 276868.0 154.988968 122662.0 155.012924 23304.0 155.983551 33118.0 156.02092 75136.0 156.968765 33340.0 157.004211 160430.0 157.976746 27428.0 157.999634 24892.0 158.013138 59789.0 159.020096 28179.0 160.039062 161022.0 161.046661 27312.0 162.055267 114511.0 163.038605 19322.0 164.033508 56807.0 165.041519 17927.0 166.005264 65377.0 166.049744 21249.0 166.989227 104286.0 167.012589 33237.0 167.057755 64314.0 167.984329 63302.0 167.997665 19085.0 168.020508 83827.0 168.990799 126059.0 169.0065 130994.0 169.977188 18441.0 169.98262 18144.0 169.999954 340747.0 170.983841 367569.0 171.006226 24748.0 171.020813 141318.0 171.991196 72915.0 172.016586 18547.0 172.039566 16494.0 172.985336 18468.0 173.000107 150560.0 173.036148 75547.0 175.039139 62281.0 176.033081 108357.0 177.041183 70781.0 178.050049 127001.0 179.01387 28237.0 179.057159 26342.0 179.985291 17921.0 180.041382 34310.0 181.999817 368129.0 182.983902 61877.0 183.007431 139977.0 183.992661 63749.0 184.015793 73957.0 184.962814 16901.0 185.000671 187546.0 185.994308 154067.0 186.011124 142082.0 186.979248 69496.0 187.000641 22680.0 188.034164 75879.0 188.995178 65790.0 189.041794 70227.0 190.049454 98668.0 191.057709 60267.0 191.98494 19577.0 192.026016 31151.0 192.043411 34029.0 192.06575 62804.0 194.000412 88082.0 194.044479 85111.0 195.007812 129927.0 195.066452 109384.0 195.97876 243450.0 196.014633 158887.0 196.983459 43122.0 196.999802 115821.0 197.973663 24077.0 197.994354 477380.0 198.029434 22407.0 198.978622 213164.0 199.002335 203845.0 199.017807 78342.0 199.986862 892432.0 200.008255 66354.0 200.99498 852207.0 201.014557 31546.0 201.030838 20106.0 201.988968 317970.0 202.006027 18161.0 202.025085 18889.0 203.056656 17962.0 204.029129 35618.0 205.036591 93219.0 206.043289 185476.0 207.007401 69612.0 207.052048 98937.0 207.979553 104889.0 208.014725 32170.0 208.985291 23730.0 209.994919 551785.0 210.029449 47827.0 210.075195 18324.0 210.978989 1015378.0 211.002716 532331.0 211.722748 19688.0 211.972641 159868.0 212.009781 185533.0 212.98111 146363.0 212.996033 132953.0 213.01857 89894.0 214.002304 1108602.0 214.026108 306077.0 215.010788 279064.0 216.003876 294525.0 216.018646 443807.0 217.01297 64581.0 217.034836 45280.0 218.044205 231302.0 219.052383 31948.0 220.024017 27290.0 220.060242 252432.0 221.067657 60669.0 221.994736 974806.0 222.039078 107923.0 222.979645 30291.0 223.002457 330327.0 223.972061 23708.0 223.986679 20233.0 224.01033 603526.0 224.981033 430727.0 225.019547 66324.0 225.989487 3192715.0 226.973267 64714.0 226.996201 533145.0 228.003586 436089.0 229.013336 285388.0 229.026306 217715.0 230.021225 21390.0 230.044327 64161.0 231.029251 128893.0 232.036591 22589.0 233.031372 28033.0 234.039398 75857.0 235.047577 32604.0 236.010742 191028.0 236.053818 145278.0 237.018021 432312.0 237.061066 27295.0 237.989288 685416.0 238.025787 71319.0 238.995377 118057.0 240.005173 3296278.0 241.013062 7887077.0 241.984894 80470.0 242.02121 107496.0 242.9935 78704.0 244.037033 150920.0 246.039062 96492.0 247.046249 87665.0 248.055969 116405.0 249.988922 210824.0 250.997513 76587.0 252.005234 371289.0 252.976929 3521122.0 253.01265 1068104.0 253.988495 53738.0 254.02034 296255.0 255.029099 222045.0 256.000549 224196.0 256.036652 756151.0 257.005615 54410.0 259.036713 33538.0 264.006012 21858.0 264.049591 124350.0 265.012634 294231.0 265.990967 34581.0 268.000183 10440479.0 270.015717 141186.0 278.064331 154489.0 279.073395 319993.0 280.001282 20088.0 281.008087 443568.0 283.023102 128429.0 283.995117 151525.0 284.031769 229545.0 296.030548 26817.0 298.012115 24372.0 299.01825 2528940.0 314.041718 21004336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118370 PEPMASS=367.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxy-4-prop-2-enyloxyphenyl)methylene]-3-oxobenzo[b]furan-5-ca rboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OC INCHI=InChI=1S/C21H18O6/c1-4-9-26-17-7-5-13(10-18(17)24-2)11-19-20(22)15-12-14(21(23)25-3)6-8-16(15)27-19/h4-8,10-12H,1,9H2,2-3H3/b19-11+ INCHIAUX=OWYIHNQLFJKFDI-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118370 SCANS=15935 64.031227 3283.0 67.054848 3199.0 69.033867 5009.0 79.054573 7100.0 89.038116 3409.0 91.054489 38416.0 94.041252 32261.0 102.046387 96239.0 103.054008 26394.0 105.033684 15105.0 105.069817 16498.0 107.049133 21352.0 109.065376 6247.0 115.054237 141227.0 116.062714 4512.0 117.070389 7084.0 117.091797 4221.0 118.041473 17458.0 119.012787 54924.0 119.049088 19789.0 120.056969 5875.0 121.028358 141392.0 121.037804 6515.0 121.064919 3796.0 122.036186 116313.0 128.062103 30606.0 129.069901 32486.0 130.041351 22595.0 131.049179 22779.0 132.056793 5050.0 133.028625 14836.0 133.064697 4577.0 134.036316 15427.0 135.04393 55293.0 136.015564 37059.0 137.024643 5014.0 137.059219 30537.0 143.048996 152966.0 144.042801 3478.0 144.057037 19886.0 145.02858 17165.0 145.064514 4602.0 147.043777 38018.0 147.080551 4422.0 148.051605 47808.0 150.031326 16366.0 151.039093 41940.0 155.048508 5375.0 157.064392 16823.0 159.044067 16816.0 160.051422 30758.0 161.023438 8242.0 161.059982 14162.0 163.038437 7530.0 163.075256 12600.0 165.018219 76869.0 165.054367 6805.0 165.069351 53493.0 166.077484 4740.0 173.022934 68602.0 173.05925 4423.0 175.075256 138776.0 178.077927 18222.0 179.033752 361201.0 179.085297 17369.0 181.064957 19285.0 182.072845 19171.0 184.075867 5502.0 189.05426 17227.0 189.071152 4741.0 191.034317 17638.0 191.084732 25515.0 192.057602 16153.0 192.093781 5934.0 193.048218 6605.0 193.064896 46558.0 194.072113 6522.0 195.043808 4527.0 195.082123 3558.0 196.035706 63873.0 197.06012 15708.0 197.095245 5379.0 198.367294 4201.0 199.555328 3304.0 202.077652 19018.0 203.085052 6336.0 205.047226 60652.0 205.066238 24989.0 207.080063 8342.0 209.05986 23723.0 210.067642 30189.0 210.749741 5531.0 211.075394 7086.0 217.049515 7832.0 218.072952 6863.0 219.044052 14038.0 219.08046 38692.0 220.050873 37752.0 220.088806 12580.0 221.059601 282410.0 222.067184 3733.0 223.039398 7626.0 223.074844 4323.0 224.0466 5244.0 225.054703 43016.0 226.06189 21052.0 227.071411 4261.0 229.046478 6056.0 231.082794 4799.0 233.059326 18279.0 234.067093 8238.0 235.038574 6062.0 235.075195 21817.0 237.054062 52598.0 238.062698 5197.0 239.069977 25241.0 241.084686 4241.0 242.057144 7479.0 243.064713 4769.0 246.066757 4297.0 246.429764 4078.0 247.040436 12960.0 247.075317 50003.0 248.048859 10012.0 248.082764 32612.0 249.054474 290237.0 250.062241 5906.0 251.070023 86508.0 252.041916 40917.0 252.078003 130286.0 252.107376 4417.0 253.050797 18764.0 254.056122 30599.0 255.064194 44714.0 258.06955 6203.0 261.054016 14457.0 263.070099 94892.0 263.10199 6514.0 264.076813 4865.0 265.04953 81573.0 266.057312 53416.0 266.953278 3885.0 267.06485 61436.0 268.07132 4637.0 269.080872 33205.0 270.052765 7740.0 275.069855 37904.0 276.078186 7054.0 277.048798 26970.0 278.058685 6259.0 279.064911 3106742.0 280.038971 14044.0 280.072418 308917.0 281.043915 13562.0 281.080963 20308.0 282.05188 8358.0 283.059357 81965.0 286.04483 25104.0 289.084564 16790.0 291.065216 21641.0 292.072815 38882.0 293.043732 26674.0 293.08075 20396.0 294.052917 18174.0 295.023407 3472.0 295.059723 155046.0 297.075378 266534.0 298.079865 4570.0 303.064117 26027.0 305.081482 5405.0 307.059753 476381.0 307.096802 159035.0 308.067383 592275.0 309.074463 56487.0 310.046326 16267.0 311.055573 22893.0 311.091919 11727.0 312.061829 7596.0 313.07077 4721.0 317.080353 42127.0 320.068359 6481.0 321.075409 7124.0 325.069763 136508.0 325.11145 4771.0 326.077728 489940.0 334.083954 4063.0 335.090973 275851.0 337.069733 7882.0 339.123566 39851.0 349.107941 25498.0 352.094177 19693.0 367.117004 1838116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118371 PEPMASS=366.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxy-4-prop-2-enyloxyphenyl)methylene]-3-oxobenzo[b]furan-5-ca rboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OC INCHI=InChI=1S/C21H18O6/c1-4-9-26-17-7-5-13(10-18(17)24-2)11-19-20(22)15-12-14(21(23)25-3)6-8-16(15)27-19/h4-8,10-12H,1,9H2,2-3H3/b19-11+ INCHIAUX=OWYIHNQLFJKFDI-YBFXNURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118371 SCANS=15936 66.867706 2188.0 91.05426 14919.0 97.024353 2335.0 119.013153 3008.0 119.049187 16686.0 121.027893 2786.0 136.015259 4061.0 145.02858 10703.0 147.043808 10906.0 151.039169 13368.0 165.018051 5351.0 165.071121 4097.0 178.078186 9359.0 179.033813 103598.0 179.08522 4497.0 181.064804 15109.0 182.072647 15122.0 191.0345 3954.0 192.056992 9245.0 197.094589 2869.0 209.05954 13783.0 210.067154 17039.0 223.075943 2887.0 237.054047 26737.0 238.061539 4800.0 238.173676 2377.0 251.070099 17191.0 254.056854 21513.0 265.050232 12031.0 266.056885 49723.0 267.064514 12393.0 269.079559 21394.0 279.06485 39324.0 282.052216 129394.0 294.051147 32012.0 295.061279 32421.0 297.075592 125579.0 310.047272 30342.0 325.070374 480518.0 335.090759 2716.0 366.113403 54077.0 367.119263 4403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118372 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[N-(4-methylphenyl)carbamoyl]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=OHHAQFFMXQEGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118372 SCANS=15937 50.11174 2280.0 55.01833 38550.0 66.831703 2075.0 71.013382 9691.0 73.970123 3314.0 75.494408 2065.0 85.929977 5172.0 92.400131 3784.0 99.008621 334044.0 101.924782 14629.0 106.066116 537369.0 150.055695 4053.0 157.863205 16023.0 160.076569 62955.0 160.842102 4144.0 162.092346 582925.0 188.071426 121170.0 206.082184 221056.0 206.104828 4591.0 210.439758 2317.0 404.994324 2553.0 420.248077 2581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118373 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[N-(4-methylphenyl)carbamoyl]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=OHHAQFFMXQEGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118373 SCANS=15938 55.018299 611271.0 55.166611 3702.0 64.114143 4396.0 65.038879 130211.0 65.042511 5894.0 67.054558 61727.0 73.028687 554787.0 73.374107 3895.0 74.096672 6004.0 77.038872 9124.0 79.05442 65996.0 81.07019 4034.0 84.959846 120329.0 89.668877 3471.0 91.054237 684958.0 92.061996 6396.0 93.05732 394408.0 93.069687 23844.0 95.048927 20919.0 101.023232 1325795.0 102.97007 18302.0 104.301331 4016.0 104.680367 4071.0 105.069733 4843.0 106.065018 3183332.0 107.072647 37253.0 108.080643 7146283.0 109.064636 152166.0 112.039513 4287.0 115.054314 7144.0 117.069603 99206.0 118.065247 40181.0 119.033371 7157.0 119.060303 63105.0 119.072739 51035.0 119.085327 96905.0 120.080612 504520.0 121.064529 4493.0 125.986191 9747.0 130.064941 82637.0 132.080765 30594.0 133.660339 4746.0 134.05986 3263448.0 134.096191 681727.0 142.050568 5503.0 143.99649 20035.0 144.080551 783007.0 145.064407 5290.0 147.067657 33620.0 152.070282 44258.0 162.09111 3250598.0 172.07515 7737.0 189.410004 8425.0 190.085907 10187939.0 190.764938 11573.0 208.096298 323356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118374 PEPMASS=190.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[N-(4-methylphenyl)carbamoyl]propanoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=OHHAQFFMXQEGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118374 SCANS=15939 55.018269 418528.0 60.543339 3412.0 63.023411 5767.0 65.038933 234375.0 66.746101 3493.0 67.019814 3359.0 67.054558 95528.0 69.198914 3466.0 72.937431 5835.0 73.028648 39416.0 74.096329 5555.0 77.038979 8489.0 79.054413 121336.0 82.405251 4440.0 91.054237 1257311.0 92.061707 4889.0 93.057289 48417.0 93.063431 4418.0 93.069511 34827.0 95.048592 28946.0 105.069633 8198.0 106.064987 4746519.0 107.072723 25537.0 108.080597 2311043.0 109.064629 213089.0 112.039513 4781.0 113.9636 3994.0 115.054237 18848.0 117.069633 136077.0 118.064812 52547.0 119.060204 100735.0 119.072769 100233.0 119.085411 102264.0 120.080589 630962.0 121.965286 5998.0 130.064926 110190.0 132.080643 41214.0 134.05983 3385036.0 134.096176 821319.0 144.080536 949352.0 145.064529 6146.0 147.067657 39504.0 152.070541 57488.0 162.091064 3093576.0 166.942245 4833.0 167.056458 5307.0 169.034348 5741.0 172.075638 13688.0 190.085846 9106334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118375 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[N-(4-methylphenyl)carbamoyl]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C11H13NO3/c1-8-2-4-9(5-3-8)12-10(13)6-7-11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=OHHAQFFMXQEGMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118375 SCANS=15940 52.605499 2363.0 55.018372 21482.0 71.013489 5372.0 73.976151 2694.0 82.424156 3167.0 84.281197 2282.0 88.982224 2613.0 92.406471 3453.0 96.632423 2640.0 99.008591 198556.0 103.102814 2536.0 104.31707 2961.0 106.066093 358125.0 136.248962 3114.0 157.658997 2927.0 160.076691 47747.0 162.092346 390124.0 188.053925 4379.0 188.071625 79818.0 206.082108 590214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118376 PEPMASS=187.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Psoralen CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc3ccoc3cc2o1 INCHI=InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H INCHIAUX=ZCCUUQDIBDJBTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118376 SCANS=15941 51.023781 3284.0 55.93486 45519.0 56.942539 4274.0 58.648548 2940.0 63.02343 4565.0 64.502991 3022.0 72.937469 13472.0 74.015373 3471.0 74.953018 3969.0 75.026466 3449.0 83.085732 19296.0 88.021492 64573.0 89.03875 15064.0 90.947609 11375.0 92.359047 3401.0 93.036491 4514.0 102.789688 2712.0 103.05407 32463.0 105.934753 7320.0 107.539742 2705.0 115.054108 1864416.0 116.951111 7318.0 118.94249 5371.0 118.967407 14303.0 123.945351 4670.0 128.950409 7024.0 131.049026 2592256.0 134.963425 2926.0 135.944992 4820.0 143.048965 1095536.0 146.961075 4227.0 154.956955 3712.0 159.006668 14027.0 159.0439 209207.0 163.939575 15120.0 163.962433 14539.0 181.950256 3553.0 186.030823 3627.0 187.038651 5408510.0 187.702194 4260.0 193.292618 3226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118377 PEPMASS=220.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trans-Zeatin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCNc1nc[nH]c2ncnc1-2)CO INCHI=InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ INCHIAUX=UZKQTCBAMSWPJD-FARCUNLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118377 SCANS=15942 57.034 20861.0 57.070339 249373.0 61.011181 30767.0 65.038979 69104.0 67.029617 28492.0 67.054642 665444.0 68.04985 29318.0 69.691261 15098.0 79.0215 66929.0 82.065514 19827.0 84.08107 63738.0 85.064987 96124.0 89.940308 18995.0 92.349854 13844.0 94.040154 145638.0 94.065178 61418.0 102.843842 15607.0 109.051033 95258.0 112.049881 20650.0 119.035248 881963.0 121.051277 115599.0 132.055756 34039.0 134.95694 19467.0 135.055695 19618.0 135.066071 152484.0 136.06189 31020724.0 137.045715 700315.0 146.046539 29033.0 148.061768 3598453.0 150.231613 13987.0 150.951279 60938.0 152.967072 15557.0 158.071289 74298.0 159.06636 429037.0 160.061005 19349.0 173.082748 112653.0 175.082581 18840.0 175.097504 141853.0 178.945877 55854.0 185.082169 1441711.0 186.077133 18598.0 187.085495 129213.0 196.956604 20405.0 202.108688 4002680.0 220.119263 16023401.0 227.565292 14703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118378 PEPMASS=218.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trans-Zeatin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCNc1nc[nH]c2ncnc1-2)CO INCHI=InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ INCHIAUX=UZKQTCBAMSWPJD-FARCUNLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118378 SCANS=15943 56.359058 5961.0 60.971771 6225.0 65.014214 44069.0 66.00927 23921.0 66.743736 5791.0 79.01738 26149.0 92.025429 636086.0 106.028587 200398.0 107.012802 54466.0 107.036377 1050938.0 107.061707 31852.0 117.020599 170155.0 119.036713 57754.0 132.031631 579666.0 133.03949 7337237.0 133.641907 9357.0 133.935638 10448.0 134.047272 11287543.0 134.454529 8732.0 136.207733 8092.0 144.031616 255012.0 145.051971 44519.0 146.047119 302242.0 148.062851 27895.0 158.047272 425632.0 159.054092 9711.0 160.062851 211615.0 172.062592 117822.0 173.069977 48638.0 173.084579 148704.0 184.062881 105150.0 186.078613 352358.0 187.085953 29408.0 188.094177 1783205.0 190.110397 9646.0 198.079285 59604.0 200.094315 3258587.0 208.952072 27265.0 216.088013 68440.0 218.104813 8960355.0 219.075821 15162.0 238.155777 6352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118379 PEPMASS=242.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trans-Zeatin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCNc1nc[nH]c2ncnc1-2)CO INCHI=InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ INCHIAUX=UZKQTCBAMSWPJD-FARCUNLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118379 SCANS=15944 55.93491 2552.0 59.63443 2563.0 62.01899 2488.0 82.382111 3112.0 84.959938 235522.0 85.963341 37244.0 92.356163 2676.0 102.970261 26022.0 103.311012 2280.0 113.940857 2112.0 158.04306 11243.0 162.973602 24499.0 163.976913 32570.0 180.984268 61423.0 181.987152 77899.0 198.994095 11952.0 199.995834 5419.0 213.361679 2794.0 214.441483 2382.0 242.10112 1165636.0 242.283569 3324.0 253.954559 2209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118380 PEPMASS=264.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trans-Zeatin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCNc1nc[nH]c2ncnc1-2)CO INCHI=InChI=1S/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+ INCHIAUX=UZKQTCBAMSWPJD-FARCUNLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118380 SCANS=15945 50.63245 2301.0 51.51355 1972.0 80.797531 1955.0 82.008919 1980.0 87.04911 1990.0 92.206993 1907.0 134.047287 4198.0 205.444565 2352.0 210.72261 4318.0 218.104019 11159.0 244.845673 2300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118381 PEPMASS=363.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-3-7-15(8-4-13)11-26-20-23-17-18(21-12-22-19(17)25)24(20)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=HZXUEWPTAWEJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118381 SCANS=15946 51.023762 4742.0 51.572048 3748.0 53.03899 25452.0 54.541168 3168.0 61.099239 2607.0 68.858467 2886.0 77.038712 4195.0 79.05452 189350.0 90.976601 3311.0 95.049271 14917.0 103.054131 98032.0 105.069839 5107181.0 107.049103 4004.0 142.880432 2849.0 158.964264 3640.0 167.002426 18908.0 175.039291 6142.0 187.03244 4686.0 193.048828 18585.0 193.887695 2932.0 215.027145 14264.0 225.053772 30045.0 232.053101 12224.0 239.054428 7359.0 259.064362 299127.0 262.020203 67797.0 268.036835 4844.0 271.060944 3329.0 290.015686 27654.0 291.02417 4380.0 303.021973 5492.0 325.068298 3842.0 363.047241 238056.0 363.126404 834786.0 363.212219 31054.0 467.391083 3550.0 505.003967 3141.0 554.25061 3011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118382 PEPMASS=385.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-3-7-15(8-4-13)11-26-20-23-17-18(21-12-22-19(17)25)24(20)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=HZXUEWPTAWEJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118382 SCANS=15947 67.56488 2752.0 79.054367 15788.0 82.39904 3509.0 84.886787 2566.0 105.069817 190897.0 106.072723 5029.0 127.012207 15826.0 150.736328 2801.0 190.579346 3015.0 209.366333 6301.0 279.030548 284133.0 280.038544 147084.0 280.074951 3527.0 281.046021 21755.0 300.000549 3756.0 333.032196 10962.0 351.042999 11188.0 364.555023 3225.0 385.108643 3359676.0 387.078522 2915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118383 PEPMASS=361.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(4-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-3-7-15(8-4-13)11-26-20-23-17-18(21-12-22-19(17)25)24(20)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=HZXUEWPTAWEJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118383 SCANS=15948 57.97517 55870.0 68.995354 24579.0 75.55732 2117.0 76.06691 2116.0 82.406662 2915.0 92.387238 2290.0 92.995621 3111.0 112.985367 23125.0 118.667252 3172.0 118.992523 15049.0 130.99234 10676.0 136.225281 2530.0 143.447922 2491.0 146.987473 16639.0 155.061813 42728.0 156.135437 2306.0 196.985764 4103.0 197.059525 49878.0 197.939148 2443.0 198.067703 13581.0 205.136871 3284.0 225.078308 30245.0 228.023148 11616.0 228.989655 3500.0 244.98526 4012.0 254.986542 8031.0 255.034821 151895.0 256.042603 507160.0 266.985504 4751.0 292.984314 3992.0 320.979828 5923.0 340.985229 9520.0 360.978271 24840.0 361.113068 223476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118384 PEPMASS=175.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6-Dimethylchromone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2occ(C)c(=O)c2c1 INCHI=InChI=1S/C11H10O2/c1-7-3-4-10-9(5-7)11(12)8(2)6-13-10/h3-6H,1-2H3 INCHIAUX=CNWMARIMEBTYMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118384 SCANS=15949 55.018291 6589.0 57.805721 2703.0 61.086712 3224.0 65.038986 92340.0 67.018173 38953.0 67.05471 27441.0 73.265961 2850.0 73.95266 3001.0 79.054176 12954.0 82.399559 3537.0 83.012993 7412.0 84.959763 16440.0 86.006432 3236.0 88.021683 19499.0 91.054352 886322.0 92.899742 39537.0 92.949654 12951.0 93.069733 5314.0 95.048927 6262.0 103.054268 15847.0 104.284714 3065.0 105.032593 2660.0 105.069794 6941.0 107.048882 18026.0 109.064774 59831.0 115.054199 24825.0 115.780869 3531.0 116.061974 80116.0 116.972458 6497.0 117.069847 89172.0 119.050079 6622.0 119.060127 29280.0 119.085457 255593.0 124.051811 3354.0 126.716782 3172.0 128.062683 20871.0 129.058914 4060.0 129.069824 80379.0 130.031876 17018.0 131.085846 5874.0 132.057266 43299.0 133.928101 18552.0 135.043777 12410.0 145.064713 20686.0 147.079773 13387.0 151.938232 45109.0 157.064804 37367.0 160.051575 18735.0 173.05986 62201.0 174.067322 12127.0 174.47673 14753.0 175.075241 10079218.0 175.67691 15841.0 191.070679 34339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118385 PEPMASS=368.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-on e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H17N5O2S/c1-10-13(21-17(25-10)12-7-5-4-6-8-12)9-26-18-22-14-15(23(18)3)19-11(2)20-16(14)24/h4-8H,9H2,1-3H3,(H,19,20,24) INCHIAUX=UQRZCMPZYZLOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118385 SCANS=15950 53.03907 3764.0 58.559299 3158.0 64.459282 3334.0 69.03392 253989.0 93.641579 3184.0 95.049408 4540.0 101.286659 3398.0 103.054329 14872.0 104.049477 3220818.0 105.033508 71236.0 107.08519 2954.0 108.960579 3153.0 122.060493 14090.0 128.062057 3545.0 145.076202 12440.0 156.023254 3462.0 166.613892 3412.0 172.075638 5166561.0 179.038361 3902.0 197.049118 348309.0 213.10173 21643.0 232.133347 3582.0 324.509613 3367.0 368.11731 581895.0 378.123444 3437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118386 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-on e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H17N5O2S/c1-10-13(21-17(25-10)12-7-5-4-6-8-12)9-26-18-22-14-15(23(18)3)19-11(2)20-16(14)24/h4-8H,9H2,1-3H3,(H,19,20,24) INCHIAUX=UQRZCMPZYZLOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118386 SCANS=15951 54.24876 2560.0 66.903488 2245.0 69.033882 34820.0 70.984451 2507.0 73.940521 3101.0 104.049469 501125.0 104.27372 2633.0 123.355423 2815.0 165.890976 2677.0 172.075638 404389.0 177.305893 2978.0 218.023209 110247.0 219.031143 167841.0 313.912689 3712.0 330.233521 2608.0 345.185791 2900.0 386.53714 3603.0 390.09903 1794550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118387 PEPMASS=366.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-on e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccccc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H17N5O2S/c1-10-13(21-17(25-10)12-7-5-4-6-8-12)9-26-18-22-14-15(23(18)3)19-11(2)20-16(14)24/h4-8H,9H2,1-3H3,(H,19,20,24) INCHIAUX=UQRZCMPZYZLOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118387 SCANS=15952 50.09111 2369.0 53.089451 2077.0 57.97525 12834.0 58.974991 2526.0 65.99823 2720.0 66.745049 2129.0 67.028847 2018.0 73.955887 2264.0 76.009781 2554.0 80.720222 2894.0 87.925201 4565.0 89.567413 2216.0 103.920303 11656.0 104.292877 3285.0 111.00235 3008.0 151.083832 2261.0 152.028748 24999.0 161.046494 11238.0 174.956314 5719.0 185.401825 2871.0 193.018967 73034.0 194.026871 271183.0 195.034622 125159.0 229.913284 3067.0 366.103516 111840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118388 PEPMASS=389.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-carbazol-9-ylpropyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCCn2c3ccccc3c3ccccc32)c1 INCHI=InChI=1S/C24H24N2O3/c1-28-18-14-17(15-19(16-18)29-2)24(27)25-12-7-13-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,25,27) INCHIAUX=NHCDNSNVHDZGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118388 SCANS=15953 51.023548 5442.0 53.039059 52122.0 58.554939 2824.0 65.039017 4371.0 66.046661 7612.0 68.025948 17279.0 69.034027 3637.0 77.038857 12826.0 78.871101 3032.0 79.017967 17313.0 79.054527 63165.0 81.033623 5714.0 81.070007 13517.0 92.025772 26310.0 93.033127 5209.0 94.041397 38019.0 95.049057 27391.0 105.033546 6871.0 107.012779 24265.0 107.04895 6896.0 109.06472 90868.0 114.956741 2900.0 122.036148 577157.0 124.051498 3426.0 125.05954 112873.0 135.054932 35438.0 137.059235 26279.0 151.075089 16009.0 155.07016 1259713.0 158.014908 3046.0 165.054565 3002057.0 178.086304 17660.0 180.080414 19270.0 222.112259 1855306.0 223.259155 2827.0 389.185089 164697.0 389.23819 7083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118389 PEPMASS=411.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-carbazol-9-ylpropyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCCn2c3ccccc3c3ccccc32)c1 INCHI=InChI=1S/C24H24N2O3/c1-28-18-14-17(15-19(16-18)29-2)24(27)25-12-7-13-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,25,27) INCHIAUX=NHCDNSNVHDZGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118389 SCANS=15954 67.130219 2317.0 71.038849 2333.0 81.424057 2479.0 92.411812 2462.0 99.447571 2472.0 100.71917 2671.0 104.317802 2484.0 104.325623 2231.0 118.693832 3084.0 265.196289 2517.0 352.799011 2908.0 378.874084 2541.0 396.143433 2972.0 400.98053 3161.0 411.167328 1285848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118390 PEPMASS=433.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-carbazol-9-ylpropyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCCn2c3ccccc3c3ccccc32)c1 INCHI=InChI=1S/C24H24N2O3/c1-28-18-14-17(15-19(16-18)29-2)24(27)25-12-7-13-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,25,27) INCHIAUX=NHCDNSNVHDZGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118390 SCANS=15955 66.078842 2549.0 66.775467 2622.0 68.296883 2513.0 68.995422 2738.0 70.256882 2372.0 73.989357 2642.0 82.439262 2341.0 104.336807 2553.0 118.711472 2616.0 136.275681 2633.0 144.045105 3436.0 166.06633 97859.0 208.723709 13975.0 241.915268 2487.0 266.987671 3416.0 316.985443 3348.0 359.731293 2777.0 366.98056 3960.0 387.171631 45876.0 392.975647 2579.0 432.981232 15347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118391 PEPMASS=423.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-carbazol-9-ylpropyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCCCn2c3ccccc3c3ccccc32)c1 INCHI=InChI=1S/C24H24N2O3/c1-28-18-14-17(15-19(16-18)29-2)24(27)25-12-7-13-26-22-10-5-3-8-20(22)21-9-4-6-11-23(21)26/h3-6,8-11,14-16H,7,12-13H2,1-2H3,(H,25,27) INCHIAUX=NHCDNSNVHDZGSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118391 SCANS=15956 59.058529 2636.0 64.855293 2152.0 64.889748 2329.0 77.032051 2309.0 86.580589 2026.0 91.017906 2476.0 92.421059 3103.0 92.427429 2153.0 92.99588 3020.0 118.714073 3246.0 129.331757 2267.0 133.581848 2318.0 145.002823 2489.0 154.995407 2205.0 158.048553 2599.0 203.847488 2175.0 216.991043 4851.0 234.857605 2455.0 257.004303 2675.0 266.98526 17996.0 292.983398 4248.0 316.984222 12407.0 382.975861 12946.0 402.979858 10032.0 422.98587 22442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118392 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H INCHIAUX=SHGLJXBLXNNCTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118392 SCANS=15957 50.339321 2970.0 53.039131 25389.0 62.066299 2873.0 65.038963 39005.0 66.027786 3446.0 68.997398 8445.0 69.488403 3578.0 72.08123 3426.0 81.033546 4424.0 84.959679 4299.0 89.470734 3055.0 91.05423 36341.0 93.027649 4800.0 93.033623 78955.0 95.049057 253543.0 103.653526 3110.0 105.044807 4088.0 111.043983 38787.0 115.054314 4963.0 116.668419 3333.0 118.637993 3865.0 119.049004 450864.0 121.028221 631722.0 139.038879 65856.0 141.069244 18085.0 144.789856 3699.0 145.028214 228566.0 152.061783 75715.0 153.069626 21719.0 155.08493 51966.0 165.06955 276519.0 166.077515 25039.0 167.085663 36775.0 168.057281 6883.0 169.064484 21548.0 176.061996 58433.0 177.069839 89533.0 181.064865 6472.0 183.080276 147218.0 193.063248 82895.0 194.07225 16947.0 195.081039 24597.0 197.060562 29087.0 211.075089 118903.0 221.059021 20878.0 238.060196 7880.0 238.091537 3957.0 238.118607 15668.0 239.069794 13930388.0 240.026505 17330.0 240.053543 4972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118393 PEPMASS=237.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H INCHIAUX=SHGLJXBLXNNCTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118393 SCANS=15958 57.20113 2702.0 64.648087 2624.0 66.737373 4063.0 92.367012 3046.0 92.373573 3259.0 93.034111 3809.0 94.028419 3056.0 99.161507 2955.0 100.945961 2717.0 104.280052 3145.0 116.026939 3284.0 117.034576 4074371.0 117.367058 4868.0 138.114807 2722.0 145.737549 3011.0 161.024597 2776.0 165.070404 3436.0 169.123688 6541.0 172.025467 2739.0 180.058075 2905.0 193.06546 25596.0 195.045654 3111.0 196.205627 2868.0 205.731491 2440.0 208.051544 3484.0 208.324921 14433.0 209.060242 51381.0 218.917923 5977.0 219.045624 10386.0 225.024933 2680.0 236.103088 3609.0 237.055664 2773166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118394 PEPMASS=261.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H INCHIAUX=SHGLJXBLXNNCTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118394 SCANS=15959 54.341961 1767.0 55.149879 2252.0 56.965279 2614.0 61.011311 2632.0 65.506691 1924.0 66.733307 2270.0 79.021049 3163.0 84.959877 8824.0 87.070396 1960.0 87.457443 2078.0 109.901237 2128.0 118.633034 2715.0 192.961487 10787.0 204.414124 2610.0 215.14888 2274.0 234.503098 2154.0 236.983078 2389.0 237.907928 4093.0 237.959091 2773.0 237.984879 9316.0 261.051941 95413.0 261.129242 15401.0 279.062744 3081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118395 PEPMASS=475.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H INCHIAUX=SHGLJXBLXNNCTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118395 SCANS=15960 60.015419 2569.0 73.539383 2367.0 73.94899 2983.0 92.370987 2770.0 136.202057 3035.0 237.056488 3813.0 249.054443 3060.0 288.881714 3211.0 338.86026 4641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118396 PEPMASS=174.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118396 SCANS=15961 51.856609 95580.0 60.74054 105212.0 69.070572 146887.0 73.935249 106235.0 79.728447 87372.0 82.376122 96687.0 86.097054 49697916.0 128.095978 210034.0 128.107132 6398724.0 132.102005 8265468.0 174.055176 371207.0 177.820465 107745.0 189.035553 103606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118397 PEPMASS=196.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118397 SCANS=15962 68.19294 68271.0 73.802406 55706.0 118.626663 101096.0 118.635368 58264.0 120.206413 61687.0 124.857033 60991.0 167.711121 57440.0 176.760727 53351.0 196.094574 2612699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118398 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118398 SCANS=15963 56.96545 84713.0 60.04512 34391.0 66.731987 23160.0 69.070717 44985.0 71.349182 20359.0 72.498497 18780.0 72.937859 25055.0 78.188263 21892.0 79.927513 19730.0 86.097069 9946160.0 92.360764 30640.0 104.268501 20154.0 109.710854 18756.0 113.963989 27417.0 123.766113 20953.0 128.107162 612465.0 157.047531 22795.0 220.604187 20251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118399 PEPMASS=418.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methylbenzoxazol-7-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl} carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2cccc(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c2o1 INCHI=InChI=1S/C21H18F3N3O3/c1-11-14(16-10-13(30-21(22,23)24)6-7-17(16)26-11)8-9-25-20(28)15-4-3-5-18-19(15)29-12(2)27-18/h3-7,10,26H,8-9H2,1-2H3,(H,25,28) INCHIAUX=QFOCXUHMQGMIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118399 SCANS=15964 67.041557 17708.0 68.037247 88366.0 68.049751 27757.0 69.045013 41522.0 69.070152 95657.0 70.040367 70384.0 70.065422 348341.0 79.342842 22501.0 80.049873 17310.0 81.045174 20500.0 82.426598 22673.0 83.024323 78996.0 83.047913 34089.0 83.06031 91754.0 83.0728 150341.0 84.068352 95579.0 84.080887 1282590.0 85.076462 37538.0 89.038528 89985.0 90.046387 184824.0 94.040512 30129.0 94.065071 80338.0 95.047836 326232.0 95.060097 79534.0 95.072533 35642.0 96.055443 167048.0 96.067673 37779.0 97.075813 25376.0 104.049057 42773.0 108.055458 23135.0 109.050583 72770.0 109.063026 109427.0 109.076157 154893.0 109.083023 19721.0 110.034599 80341.0 110.058601 415212.0 110.071312 35240.0 111.091301 120716.0 113.034317 41565.0 115.05381 31711.0 117.056572 22426.0 122.071228 414517.0 123.042084 36454.0 123.065758 20887.0 123.078621 29127.0 123.091911 33423.0 124.049858 70327.0 125.045731 152736.0 128.062042 75108.0 129.069611 419189.0 130.064758 25675.0 131.072769 101095.0 132.044174 1678662.0 132.081055 34384.0 135.066803 44944.0 136.074112 135241.0 136.085892 41748.0 136.259323 23494.0 137.045639 131427.0 137.058243 94804.0 137.082962 37037.0 137.094513 850001.0 138.053467 793696.0 138.102554 78997.0 141.053665 32775.0 144.080215 34010.0 145.088425 85133.0 148.085587 19025.0 149.04599 26597.0 149.082001 963030.0 150.065628 150417.0 150.089951 73348.0 151.061401 24499.0 151.109726 72492.0 154.063171 29763.0 156.064178 161778.0 156.080536 429677.0 157.08847 287955.0 158.083679 212841.0 159.055481 39744.0 160.039032 6319793.0 161.063217 108829.0 161.093933 29629.0 163.074219 39858.0 163.097397 275597.0 164.068726 161180.0 165.041672 86217.0 166.047989 357357.0 167.056076 871642.0 168.964432 6569167.0 170.095703 77337.0 173.082779 44647.0 174.091141 82378.0 174.130173 20983.0 175.06218 28576.0 176.086441 194944.0 177.062759 90625.0 177.078934 461007.0 177.113037 462773.0 178.120956 3457928.0 179.055862 113917.0 180.063873 3348918.0 181.035309 2935858.0 181.058929 4823503.0 182.042938 33510.0 182.079544 106110.0 184.086487 29905.0 189.06517 30126.0 191.092361 71677.0 193.071808 6865985.0 193.107101 485954.0 194.066391 1516956.0 194.081268 734706.0 194.96637 150960.0 195.074905 459529.0 195.974915 85088.0 201.038147 35015.0 202.066193 89927.0 203.058914 49608.0 203.081085 191042.0 204.063553 117509.0 205.108139 190348.0 206.064987 267778.0 206.080093 393787.0 206.115662 2935077.0 207.073364 1702559.0 207.975143 110900.0 208.081894 417442.0 209.990936 179265.0 214.047653 144649.0 217.071457 200656.0 219.086823 46322.0 220.082413 16409684.0 221.089905 658256.0 223.970749 140720.0 224.126526 300245.0 226.070007 234168.0 227.054413 1648722.0 231.087616 161100.0 232.094864 319766.0 234.097946 7289815.0 237.001328 583429.0 237.986557 82125.0 241.068359 36746.0 242.07811 16844850.0 246.557297 26109.0 248.113586 3750976.0 249.121338 44766692.0 251.967148 26892.0 252.085358 30970.0 262.129089 39928.0 264.995667 74402.0 265.124359 29420.0 274.108917 69533.0 289.133331 74928.0 308.001648 99149.0 332.136444 142529.0 347.086609 167988.0 375.077454 28136.0 398.051178 22633.0 418.085602 41092272.0 418.136322 1814923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118400 PEPMASS=416.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methylbenzoxazol-7-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl} carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2cccc(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c2o1 INCHI=InChI=1S/C21H18F3N3O3/c1-11-14(16-10-13(30-21(22,23)24)6-7-17(16)26-11)8-9-25-20(28)15-4-3-5-18-19(15)29-12(2)27-18/h3-7,10,26H,8-9H2,1-2H3,(H,25,28) INCHIAUX=QFOCXUHMQGMIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118400 SCANS=15965 63.371109 2529.0 73.997223 2579.0 78.918373 3372.0 84.990433 274038.0 104.34539 3463.0 108.045128 4666.0 131.037552 18614.0 132.045227 205247.0 150.055878 12059.0 150.926193 3348.0 175.050995 71885.0 176.03476 19576.0 187.050568 2908.0 214.048523 13646.0 247.106827 3025.0 283.068481 4201.0 330.117523 3352.0 356.422974 3048.0 416.122772 2403471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118401 PEPMASS=440.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-methylbenzoxazol-7-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl} carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2cccc(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c2o1 INCHI=InChI=1S/C21H18F3N3O3/c1-11-14(16-10-13(30-21(22,23)24)6-7-17(16)26-11)8-9-25-20(28)15-4-3-5-18-19(15)29-12(2)27-18/h3-7,10,26H,8-9H2,1-2H3,(H,25,28) INCHIAUX=QFOCXUHMQGMIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118401 SCANS=15966 66.762672 2867.0 70.75103 2933.0 92.4039 3633.0 96.016342 2764.0 107.93898 3016.0 118.689583 3131.0 136.876999 2826.0 170.962921 6361.0 209.04361 13430.0 227.432892 2793.0 271.103455 158001.0 391.849182 3170.0 399.06076 26090.0 440.118896 2689876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118402 PEPMASS=462.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-methylbenzoxazol-7-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl} carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2cccc(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c2o1 INCHI=InChI=1S/C21H18F3N3O3/c1-11-14(16-10-13(30-21(22,23)24)6-7-17(16)26-11)8-9-25-20(28)15-4-3-5-18-19(15)29-12(2)27-18/h3-7,10,26H,8-9H2,1-2H3,(H,25,28) INCHIAUX=QFOCXUHMQGMIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118402 SCANS=15967 63.994209 2331.0 66.038712 2312.0 82.439949 2892.0 84.990433 5933.0 85.392197 2431.0 92.423264 3844.0 97.85952 3055.0 104.336601 3560.0 132.045731 4179.0 156.502548 2585.0 167.275696 2594.0 209.739014 5050.0 209.756683 2671.0 248.115967 13724.0 416.123047 120664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118403 PEPMASS=243.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Lapachone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O INCHI=InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 INCHIAUX=QZPQTZZNNJUOLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118403 SCANS=15968 50.464081 3194.0 54.737289 2667.0 57.070641 3166.0 71.049362 4308.0 73.991386 2874.0 81.07019 23020.0 87.75473 2747.0 92.378082 4072.0 103.054192 40717.0 104.284843 3301.0 105.033447 90456.0 117.069237 3086.0 129.069778 3595.0 131.049088 65081.0 133.02832 68694.0 141.07016 13944.0 145.064301 11132.0 147.044388 11158.0 149.023285 3998.0 153.06958 19653.0 153.468323 3191.0 155.048981 135326.0 155.085419 21368.0 157.064972 38338.0 159.044037 1554073.0 163.03978 3987.0 165.069824 10920.0 166.077972 6536.0 167.085587 4539.0 169.101028 20671.0 173.059464 45776.0 178.077911 5796.0 179.085251 75944.0 181.064957 42762.0 182.072586 12603.0 183.043945 364171.0 183.080475 81211.0 185.059753 14780.0 186.173843 3081.0 187.038864 2435644.0 192.086212 2961.0 197.059265 12160.0 197.095978 86493.0 199.075089 17165.0 200.046661 14313.0 201.054459 234101.0 201.089264 10104.0 205.049316 93598.0 207.080597 46921.0 208.087494 5552.0 210.06723 35748.0 214.061829 24154.0 215.105362 8238.0 225.090805 317760.0 228.079468 28546.0 243.101303 2022402.0 272.236511 2891.0 306.849701 2779.0 317.229004 2974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118404 PEPMASS=265.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Lapachone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O INCHI=InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3 INCHIAUX=QZPQTZZNNJUOLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118404 SCANS=15969 64.848053 14475.0 64.913483 11360.0 69.8004 13175.0 95.70977 12575.0 108.585487 13050.0 209.020859 15015184.0 218.706406 17085.0 227.031723 187312.0 250.04805 95901.0 265.083221 19724834.0 278.825745 14034.0 283.093719 114100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118405 PEPMASS=357.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1ODT5K CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1 INCHI=InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19-,21-,22+/m0/s1 INCHIAUX=CYSHNJQMYORNJI-BLKABHOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118405 SCANS=15970 65.039238 5605.0 66.754707 2820.0 68.997719 3222.0 72.992928 2844.0 73.964684 2932.0 92.393356 4124.0 93.034447 1981528.0 95.013748 112069.0 106.006142 5161.0 108.021637 117549.0 123.008797 11281.0 136.004486 4915.0 136.016495 225583.0 137.024353 1217684.0 138.096939 2825.0 149.097153 466517.0 190.079575 2830.0 197.415314 3792.0 201.164886 7336.0 209.859604 10795.0 219.175476 295131.0 269.359589 3132.0 357.207275 2428905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118406 PEPMASS=341.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1ODT5K CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1 INCHI=InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19-,21-,22+/m0/s1 INCHIAUX=CYSHNJQMYORNJI-BLKABHOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118406 SCANS=15971 53.039089 3127.0 55.054749 21212.0 57.070278 17811.0 62.990089 3179.0 64.750763 3038.0 65.038986 38726.0 67.054642 71654.0 68.997513 3908.0 69.070251 60258.0 71.012962 6508.0 71.086037 3442.0 72.130363 2817.0 75.026459 13936.0 79.018433 3178.0 79.054443 37351.0 81.070107 256489.0 83.085678 5686.0 85.101532 3439.0 91.054291 84224.0 93.036743 30357.0 93.069969 64525.0 95.049294 3227.0 95.085564 196979.0 97.101143 11553.0 103.054207 5079.0 105.069839 521911.0 107.085457 68956.0 107.092918 4643.0 108.599716 2872.0 109.101158 124533.0 111.044167 22101.0 117.070084 12760.0 119.085487 471755.0 121.028374 1558610.0 121.101212 59633.0 123.116699 347060.0 133.10112 106683.0 135.117004 21326.0 139.039444 4259.0 145.101517 13634.0 147.116684 182881.0 147.1297 5965.0 161.132233 58164.0 164.644348 2599.0 175.147751 33898.0 203.179276 553160.0 235.049774 2766.0 252.758194 2735.0 308.756439 2745.0 323.274139 6100.0 341.21051 148639.0 341.286407 7107.0 341.396088 4879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118407 PEPMASS=381.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1ODT5K CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1 INCHI=InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19-,21-,22+/m0/s1 INCHIAUX=CYSHNJQMYORNJI-BLKABHOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118407 SCANS=15972 53.002762 3787.0 54.313049 3202.0 55.05468 4924.0 59.586658 2742.0 67.054527 20636.0 69.07019 17782.0 71.049583 5502.0 76.324821 2841.0 77.592201 2649.0 79.054626 20540.0 81.070023 60642.0 82.871407 2926.0 91.054443 12617.0 92.389473 4161.0 93.069923 68334.0 95.085457 41338.0 104.295731 4372.0 105.069832 64607.0 107.085373 44786.0 109.101097 35229.0 119.085472 80204.0 121.101013 26023.0 123.11676 26930.0 132.03447 3175.0 133.101044 18715.0 135.116776 20875.0 142.341293 3136.0 147.116714 45374.0 148.885452 2976.0 149.132324 38186.0 161.020752 319874.0 161.132431 5062.0 163.14856 4798.0 179.030655 4489.0 179.498611 2694.0 203.179138 11477.0 212.201096 3538.0 221.190094 10448.0 243.171555 219600.0 250.126617 2715.0 261.182953 4187.0 272.115723 2650.0 284.199005 6030.0 381.203003 2097604.0 399.214447 6394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118408 PEPMASS=715.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1ODT5K CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1 INCHI=InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18-,19-,21-,22+/m0/s1 INCHIAUX=CYSHNJQMYORNJI-BLKABHOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118408 SCANS=15973 66.755798 3688.0 74.872368 3048.0 83.968697 2789.0 93.034439 114372.0 108.021851 3284.0 129.713455 3516.0 136.016479 14455.0 137.024216 100229.0 149.097336 24198.0 208.666611 11069.0 219.175537 17742.0 352.680969 3539.0 357.20697 172341.0 357.256805 5908.0 427.374268 3275.0 540.51239 3183.0 628.347778 3311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118409 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-7-13(8-6-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=DJQWPYGHOMCTHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118409 SCANS=15974 55.40136 2989.0 61.111919 2995.0 63.238972 4097.0 65.039062 5978.0 69.03392 109747.0 75.565117 3040.0 81.94487 2963.0 91.054482 31542.0 103.824219 3796.0 104.271942 5089.0 116.049057 3930.0 117.069702 28619.0 118.065079 4314691.0 119.049019 69795.0 119.057793 5407.0 136.075912 16104.0 159.091675 16332.0 182.443802 3406.0 186.091263 5641105.0 192.940765 3744.0 197.049149 136662.0 227.118225 31499.0 246.149841 5136.0 265.071686 3966.0 382.132568 426278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118410 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-7-13(8-6-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=DJQWPYGHOMCTHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118410 SCANS=15975 53.852089 2712.0 54.068062 2823.0 60.230541 3314.0 69.033913 37990.0 91.054443 13305.0 92.368942 3604.0 97.320511 2682.0 104.273651 4953.0 107.698257 2841.0 117.069733 12657.0 118.065102 1548090.0 136.075317 5023.0 159.090469 4359.0 186.091263 1070234.0 203.197433 3279.0 218.023178 123322.0 219.03093 338804.0 227.117615 3533.0 377.016052 3541.0 380.302948 3057.0 404.114685 2957259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118411 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydro purin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-7-13(8-6-10)18-22-14(11(2)26-18)9-27-19-23-15-16(24(19)4)20-12(3)21-17(15)25/h5-8H,9H2,1-4H3,(H,20,21,25) INCHIAUX=DJQWPYGHOMCTHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118411 SCANS=15976 53.09726 2341.0 57.975368 10763.0 60.54237 1923.0 63.510681 2243.0 68.08448 2295.0 68.811249 2078.0 77.043541 2037.0 82.404213 4924.0 146.961411 4253.0 152.029114 13842.0 161.047318 4445.0 174.95697 5520.0 175.959946 3371.0 193.018814 40511.0 194.026764 164573.0 195.034744 81266.0 317.943665 2357.0 380.118408 94555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118412 PEPMASS=302.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-4-methylthiobutanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15) INCHIAUX=WURIPAYKVUIDHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118412 SCANS=15977 61.970139 2886.0 63.96204 1154084.0 64.969597 6407.0 77.10379 2513.0 78.822746 2981.0 78.973106 3270.0 79.980827 16853.0 80.026337 3690.0 91.055 26385.0 93.034286 4099.0 106.066292 149885.0 107.050331 148719.0 108.022079 25173.0 135.045532 26356.0 136.215042 3435.0 155.017471 3155264.0 157.977219 4005.0 170.028336 672454.0 196.044083 74219.0 203.229462 2942.0 248.841431 3130.0 254.049667 105371.0 302.052887 1711610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118413 PEPMASS=304.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-4-methylthiobutanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15) INCHIAUX=WURIPAYKVUIDHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118413 SCANS=15978 53.039139 3361.0 55.01836 19983.0 56.049999 582310.0 61.011139 2670852.0 61.135639 3757.0 65.039001 149896.0 67.054649 82932.0 73.26783 3154.0 73.947617 2844.0 74.023773 5187.0 74.060417 5623.0 75.026733 6543.0 84.045067 3019.0 87.026497 13108.0 91.054367 374533.0 92.371094 3578.0 95.049278 29580.0 100.039413 4270.0 102.037247 18829.0 102.054962 24060.0 104.052834 441731.0 109.064827 86609.0 109.073067 4235.0 119.060341 133165.0 119.235626 2823.0 119.852837 2723.0 127.606407 2839.0 133.031815 36384.0 139.021545 10766.0 155.015961 154676.0 180.888443 4626.0 182.797867 2888.0 184.578079 2712.0 189.300247 3034.0 197.890808 6946.0 208.883789 13411.0 210.058212 120436.0 215.90181 4578.0 216.870758 3499.0 226.893799 10946.0 256.061462 3591.0 258.061462 1297636.0 280.867645 17903.0 303.883545 3867.0 304.0672 3438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118414 PEPMASS=326.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-4-methylthiobutanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15) INCHIAUX=WURIPAYKVUIDHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118414 SCANS=15979 61.68642 2677.0 74.895287 2325.0 76.700203 2958.0 83.664284 2224.0 92.367767 3315.0 104.27713 3050.0 133.111176 2215.0 210.7612 3945.0 326.048706 946058.0 341.589111 2328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118415 PEPMASS=605.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-4-methylthiobutanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13-11(12(14)15)7-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15) INCHIAUX=WURIPAYKVUIDHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118415 SCANS=15980 55.348282 3005.0 63.962021 445298.0 79.981239 3017.0 82.39711 3329.0 91.05481 5008.0 101.682373 3290.0 104.285477 3617.0 106.066132 48565.0 107.050278 57543.0 108.021629 7086.0 135.044937 5851.0 155.017349 1557182.0 170.028275 307509.0 196.043762 51871.0 206.672348 3965.0 254.050034 23104.0 302.052856 1543452.0 391.708221 3168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118416 PEPMASS=485.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth oxyphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C27H36N2O6/c1-32-20-10-8-19(9-11-20)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)18-15-22(33-2)26(35-4)23(16-18)34-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VZZQGYIEVFTSFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118416 SCANS=15981 52.401772 3351.0 55.054581 5012.0 56.049961 604377.0 57.162621 3296.0 57.676239 3296.0 60.04483 4378.0 65.038933 8359.0 67.054604 233137.0 70.065002 3820.0 70.42157 3715.0 72.058052 3511.0 78.04628 4389.0 79.054497 43235.0 81.070183 51526.0 84.044487 49315.0 91.054283 78711.0 92.049271 19216.0 92.378021 4003.0 93.057358 36159.0 93.06279 4303.0 93.069717 13852.0 96.080856 4283.0 104.048912 4430.0 104.851807 3948.0 105.06974 7320.0 107.049026 5849.0 107.085213 38602.0 108.057007 33928.0 108.080566 4523.0 109.051598 5345.0 109.064621 22691.0 109.101067 73877.0 110.059662 19550.0 110.095863 4006.0 116.985497 3606.0 117.069908 3665.0 119.085327 67584.0 121.052429 31289.0 121.06443 21220.0 123.043617 6293.0 123.067528 5218.0 123.080093 5810.0 124.075623 1105201.0 134.060089 17054.0 134.096298 7219.0 135.067719 5985.0 136.075653 3982318.0 137.059433 14744.0 138.067093 23362.0 145.93187 4002.0 147.066345 3981.0 148.051575 96376.0 148.11235 4049.0 149.047073 5601.0 150.054153 5302.0 150.091263 228059.0 151.038574 8725.0 151.074661 22797.0 154.061844 29084.0 159.080154 5205.0 162.054611 49746.0 162.090454 3741.0 164.07045 37568.0 166.062195 171867.0 167.069656 22062.0 168.078461 4682.0 169.085739 16313.0 175.086823 18427.0 176.083694 34386.0 177.078125 212686.0 178.04892 6423.0 178.085571 5603.0 180.078842 5899.0 181.084091 918397.0 188.082199 12016.0 189.089539 6727.0 191.070267 5465.0 192.078629 5994.0 193.096985 822335.0 195.100952 6474.0 197.080231 5208.0 201.090652 27375.0 202.098526 28625.0 203.105423 7272.0 204.07753 7951.0 205.123688 4012.0 207.112961 829765.0 208.096436 38912.0 213.090988 6901.0 213.128067 17130.0 213.446365 4200.0 215.10611 7183.0 219.100891 20921.0 227.105194 3600.0 228.114777 4702.0 229.121613 35488.0 230.129181 21319.0 231.101685 13675.0 233.116669 24913.0 241.121399 17901.0 242.119995 3776.0 243.135803 5037.0 244.145569 42119.0 245.117569 5876.0 256.137939 23084.0 261.147675 45915.0 270.148743 25897.0 272.165802 4841.0 273.150787 5500.0 274.143005 16621.0 275.163757 121405.0 279.158875 7600.0 282.150543 4322.0 284.163757 61204.0 285.172058 16727.0 286.142975 22726.0 287.163757 136984.0 288.159821 16037.0 293.174347 6988.0 300.160828 3896.0 302.138672 4977.0 302.174377 22360.0 305.172699 4918.0 316.189545 53633.0 334.200653 31213.0 359.160278 27598.0 363.263184 3990.0 457.798157 4366.0 462.191681 4699.0 467.253265 1126297.0 485.263824 1258444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118417 PEPMASS=529.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth oxyphenyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C27H36N2O6/c1-32-20-10-8-19(9-11-20)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)18-15-22(33-2)26(35-4)23(16-18)34-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VZZQGYIEVFTSFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118417 SCANS=15982 50.461491 2736.0 65.816772 2269.0 82.029671 4180.0 82.416634 3085.0 92.334488 2398.0 101.067558 2554.0 102.451912 3051.0 107.037613 63114.0 134.024734 133021.0 135.958191 3193.0 179.905945 2572.0 190.074982 17955.0 205.098602 12366.0 398.844879 2806.0 483.250214 211294.0 529.240051 6247.0 554.475708 3025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118418 PEPMASS=507.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth oxyphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C27H36N2O6/c1-32-20-10-8-19(9-11-20)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)18-15-22(33-2)26(35-4)23(16-18)34-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VZZQGYIEVFTSFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118418 SCANS=15983 63.06953 2680.0 66.744301 4993.0 73.954643 3292.0 74.351753 2524.0 79.657433 2780.0 86.837181 2964.0 89.671043 3281.0 92.350014 2916.0 182.704544 3108.0 189.051834 5661.0 227.746704 3017.0 240.676758 2965.0 264.557678 2770.0 489.230743 4390.0 507.246124 1788114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118419 PEPMASS=519.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-meth oxyphenyl)acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C27H36N2O6/c1-32-20-10-8-19(9-11-20)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)18-15-22(33-2)26(35-4)23(16-18)34-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30) INCHIAUX=VZZQGYIEVFTSFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118419 SCANS=15984 77.567467 2438.0 92.39711 3466.0 117.781914 2664.0 243.355087 2432.0 269.026367 2846.0 450.217041 2718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118420 PEPMASS=278.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(1H-1,2,3-triazol-5-ylthio)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1cnn[nH]1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C12H11N3O3S/c16-9(7-19-12-6-13-15-14-12)8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5-6H,3-4,7H2,(H,13,14,15) INCHIAUX=LHCSEROEGNNAEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118420 SCANS=15985 53.039051 3341.0 55.934898 13607.0 58.995491 122480.0 59.96682 6904.0 59.99054 6056.0 62.00629 47766.0 67.018204 5052.0 68.997452 12079.0 69.03373 6649.0 71.99057 32061.0 72.998398 30119.0 79.054459 31620.0 81.034439 2541.0 86.006157 384254.0 89.033081 4442.0 89.038773 65001.0 89.785522 2889.0 91.05423 6027.0 93.069969 4042.0 93.797546 2760.0 95.012627 11462.0 99.572273 3202.0 103.054314 5651.0 104.049057 4998.0 104.279694 3298.0 105.033722 3769.0 105.069618 24346.0 107.012703 64177.0 109.010406 18601.0 113.02343 5819.0 113.944229 3248.0 114.003014 9805.0 114.01207 287061.0 115.054153 3718.0 116.049156 2999.0 117.03331 40257.0 119.028023 4373.0 119.036713 67420.0 120.044029 4733.0 121.001411 3666.0 121.010742 79537.0 121.064537 10869.0 132.022583 243531.0 132.044373 23980.0 133.028244 4667.0 133.052521 27707.0 135.02594 11773.0 135.043961 14781.0 135.997528 25105.0 136.051849 24322.0 137.005585 61182.0 137.059662 16115.0 142.006989 855999.0 147.027649 3250.0 148.039337 61334.0 149.005646 102805.0 149.059631 234256.0 150.013016 13194.0 151.00824 3964.0 151.071442 3212.0 153.054489 20737.0 157.964294 3171.0 160.039032 15519.0 160.052353 6159.0 160.074799 3676.0 161.047012 27897.0 161.059708 381832.0 162.054413 46630.0 162.06781 14566.0 163.038666 1107091.0 164.016327 2722.0 164.070496 15116.0 164.985931 4934.0 165.000473 65633.0 165.023529 5332.0 175.062744 195468.0 176.016495 16279.0 176.033401 6077.0 176.070358 12914.0 177.000244 10881.0 177.078201 24978.0 178.062332 37381.0 179.015961 33892.0 181.031189 12656.0 183.911453 10692.0 186.054306 5833.0 188.070602 70506.0 189.054367 4969.0 189.077484 14279.0 191.016205 5494.0 192.023697 104116.0 193.031754 139824.0 201.922043 4226.0 203.937561 3977.0 204.065506 333003.0 205.031631 97132.0 206.027313 4546.0 206.080963 6571.0 207.034317 6263.0 208.041672 25920.0 213.922165 12475.0 216.064896 11446.0 217.07399 29205.0 220.04303 86519.0 221.050034 20904.0 222.058044 14338.0 231.934204 11302.0 232.042816 41448.0 233.025894 13719.0 236.938004 5068.0 250.052826 44455.0 278.059021 739323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118421 PEPMASS=276.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(1H-1,2,3-triazol-5-ylthio)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1cnn[nH]1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C12H11N3O3S/c16-9(7-19-12-6-13-15-14-12)8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5-6H,3-4,7H2,(H,13,14,15) INCHIAUX=LHCSEROEGNNAEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118421 SCANS=15986 57.975159 3753.0 58.792931 2547.0 66.009407 53954.0 66.013031 3635.0 68.025108 733857.0 70.983093 5122.0 82.400421 3165.0 98.989708 434518.0 108.022163 2858.0 121.029442 4801.0 136.208191 2432.0 137.00621 3824.0 138.985474 3511.0 147.009323 5797.0 153.001877 31713.0 166.670273 2416.0 177.055511 9850.0 179.017578 14569.0 180.996719 215413.0 181.032349 25398.0 181.897781 4052.0 207.930771 3117.0 209.028061 155199.0 221.0298 2574.0 229.875366 3363.0 276.045105 277768.0 301.228455 2599.0 340.322479 2590.0 345.360199 2612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118422 PEPMASS=300.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(1H-1,2,3-triazol-5-ylthio)ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1cnn[nH]1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C12H11N3O3S/c16-9(7-19-12-6-13-15-14-12)8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5-6H,3-4,7H2,(H,13,14,15) INCHIAUX=LHCSEROEGNNAEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118422 SCANS=15987 54.084991 2324.0 64.015984 3831.0 71.112717 2237.0 88.760094 2570.0 89.038696 14988.0 93.972321 23899.0 94.980232 3246.0 103.163933 2255.0 104.275108 2433.0 105.070137 4224.0 111.982773 607661.0 117.033287 6031.0 134.099228 2696.0 161.059784 140970.0 163.039291 5383.0 191.239609 2790.0 200.043854 3209.0 201.052032 10560.0 232.033524 25244.0 272.034058 21488.0 300.041046 1257085.0 304.012421 2335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118423 PEPMASS=553.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-(1H-1,2,3-triazol-5-ylthio)ethan-1-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1cnn[nH]1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C12H11N3O3S/c16-9(7-19-12-6-13-15-14-12)8-1-2-10-11(5-8)18-4-3-17-10/h1-2,5-6H,3-4,7H2,(H,13,14,15) INCHIAUX=LHCSEROEGNNAEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118423 SCANS=15988 55.165859 2265.0 66.009506 5391.0 68.025093 119589.0 68.029091 4270.0 98.989731 73578.0 153.001846 5445.0 155.455124 2662.0 157.977081 2924.0 180.99678 30624.0 209.027771 25281.0 268.808868 2621.0 276.044861 155366.0 346.449524 2642.0 372.153717 2858.0 492.775696 2991.0 498.467621 2711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118424 PEPMASS=278.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-thienylmethyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2cccs2)c1 INCHI=InChI=1S/C14H15NO3S/c1-17-11-6-10(7-12(8-11)18-2)14(16)15-9-13-4-3-5-19-13/h3-8H,9H2,1-2H3,(H,15,16) INCHIAUX=KHYZTWGLKIAWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118424 SCANS=15989 53.039181 49157.0 55.934959 5353.0 68.026001 4741.0 68.979698 15217.0 75.681183 2786.0 79.054604 20136.0 91.054367 14494.0 92.026367 3871.0 94.041397 5428.0 95.049377 5640.0 97.010757 3310762.0 98.036888 3417.0 105.033096 3456.0 109.064842 23359.0 121.064819 59574.0 122.036232 142876.0 125.05957 38804.0 135.055603 12156.0 137.059723 15457.0 139.075485 15584.0 151.075348 648047.0 155.070221 528310.0 164.070114 4119.0 165.054642 1690729.0 178.086029 3932.0 183.912369 5713.0 194.0811 259681.0 201.921906 4326.0 203.938309 4782.0 213.923309 11025.0 231.933334 2922.0 236.938797 5258.0 278.084503 84037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118425 PEPMASS=300.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-thienylmethyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2cccs2)c1 INCHI=InChI=1S/C14H15NO3S/c1-17-11-6-10(7-12(8-11)18-2)14(16)15-9-13-4-3-5-19-13/h3-8H,9H2,1-2H3,(H,15,16) INCHIAUX=KHYZTWGLKIAWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118425 SCANS=15990 52.44104 2098.0 73.174789 2701.0 84.959892 2789.0 87.491867 1880.0 92.368507 2174.0 97.010452 4545.0 113.28614 2263.0 196.408646 2331.0 300.066193 442830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118426 PEPMASS=312.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-thienylmethyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2cccs2)c1 INCHI=InChI=1S/C14H15NO3S/c1-17-11-6-10(7-12(8-11)18-2)14(16)15-9-13-4-3-5-19-13/h3-8H,9H2,1-2H3,(H,15,16) INCHIAUX=KHYZTWGLKIAWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118426 SCANS=15991 65.357986 1971.0 74.011803 2105.0 78.437302 2340.0 78.918777 2117.0 82.413582 2230.0 85.56839 2268.0 85.7435 2152.0 95.223686 2058.0 112.788467 2397.0 126.541153 2699.0 136.220169 2559.0 146.961731 4785.0 175.960419 2969.0 212.637039 2159.0 264.78064 2595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118427 PEPMASS=424.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4ccc(C)c(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-19-5-4-17(2)21(25)13-19/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=RSBBEKUUSRJZBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118427 SCANS=15992 51.41666 3461.0 53.286072 3684.0 53.465691 3437.0 54.034302 6602.0 55.042141 28089.0 56.050018 1023494.0 57.057831 24537.0 58.065651 266621.0 68.049911 69557.0 69.045197 57865.0 69.05777 4057.0 70.065567 2488944.0 71.073418 4204.0 72.044746 43077.0 72.081177 280691.0 75.137337 4205.0 75.627892 3546.0 80.049858 38710.0 81.045036 31520.0 82.052887 458831.0 82.065224 62564.0 82.398331 3719.0 83.060677 56277.0 84.068558 27606.0 84.081093 41056.0 85.076271 70287.0 91.05439 19850.0 95.060516 13997.0 96.068336 130741.0 96.075203 5404.0 97.076172 8295926.0 98.083923 317727.0 99.091782 297634.0 103.054611 4796.0 105.069832 6185.0 110.084 8471.0 111.091743 139986.0 112.099777 41000.0 115.054207 18924.0 117.06971 33397.0 119.086197 6204.0 128.061432 29749.0 129.069656 59127.0 131.085556 58445.0 131.212128 4340.0 138.070953 40049.0 141.070511 7460.0 143.085556 37531.0 145.06485 327047.0 145.101547 9738.0 146.073257 5657.0 147.044357 5365.0 147.08046 24985.0 152.08699 19002.0 154.065109 5783.0 155.072433 5557.0 155.085831 9920.0 156.080795 21191.0 157.064774 6562.0 158.072586 6624.0 158.09581 5209.0 159.080353 121744.0 160.051117 5420.0 161.060028 40529.0 167.073044 9486.0 169.064819 7630.0 169.088409 14503.0 170.096329 22067.0 171.081207 5493.0 172.113083 7687.0 173.059601 75097.0 173.09642 5565.0 174.091003 13629.0 175.075928 21730.0 183.08017 5540.0 184.075989 7965.0 184.112823 6266.0 185.059189 16911.0 185.083298 16100.0 186.091278 163058.0 187.075165 59223.0 188.106949 19592.0 196.075684 5586.0 197.059464 15621.0 198.092545 6426.0 199.075363 22753.0 200.070633 22243.0 200.106873 76068.0 212.070633 24218.0 213.078888 7949.0 214.086197 222910.0 216.102814 42894.0 216.122482 4967.0 226.086578 76628.0 228.101761 357580.0 240.101822 17006.0 243.148087 8485.0 250.135406 5242.0 255.111725 16459.0 256.120453 78882.0 258.13623 6739.0 259.144287 4894.0 269.128784 3972.0 271.14389 2562272.0 302.02832 3952.0 317.609222 4518.0 396.209625 5620.0 424.202698 5144654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118428 PEPMASS=446.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4ccc(C)c(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-19-5-4-17(2)21(25)13-19/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=RSBBEKUUSRJZBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118428 SCANS=15993 66.902229 2762.0 77.286621 2510.0 111.933983 3033.0 118.646889 3029.0 188.033676 3176.0 272.116028 5710.0 446.184814 2426757.0 462.46405 2793.0 487.21521 3519.0 592.003723 3379.0 638.070251 3612.0 925.626221 3104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118429 PEPMASS=468.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4ccc(C)c(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-19-5-4-17(2)21(25)13-19/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=RSBBEKUUSRJZBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118429 SCANS=15994 60.541409 2526.0 73.559982 2419.0 92.382927 3524.0 104.29174 3192.0 124.056847 79381.0 157.981293 2751.0 164.702637 2778.0 171.352203 2532.0 172.07814 4951.0 173.060776 3348.0 181.078781 11919.0 187.06398 3196.0 200.071762 3294.0 208.604614 11178.0 209.109863 5100.0 250.138336 9357.0 271.145721 3244.0 331.628204 3078.0 422.124878 4982.0 422.189636 150212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118430 PEPMASS=422.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4ccc(C)c(F)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26FN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-19-5-4-17(2)21(25)13-19/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=RSBBEKUUSRJZBP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118430 SCANS=15995 50.44416 2935.0 53.745838 2484.0 66.744957 2684.0 73.954361 2656.0 82.029663 15193.0 104.288353 3687.0 107.050392 3304.0 124.057022 430806.0 131.050476 30271.0 145.065811 10958.0 161.061707 4515.0 164.051895 23312.0 168.046707 2912.0 168.540771 2673.0 172.076935 60698.0 173.061356 24940.0 181.078827 50125.0 187.064133 15365.0 188.071625 6647.0 200.072266 17974.0 205.078217 3507.0 207.094254 10624.0 209.110062 45586.0 214.088394 12147.0 216.103302 17432.0 233.109024 2840.0 234.105484 3614.0 250.136627 43799.0 269.130341 6093.0 271.145233 11665.0 297.125183 5599.0 309.280853 2693.0 422.189453 1202138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118431 PEPMASS=503.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]cyclohexy l}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2CCCCC2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H34N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h11-14,17-18H,7-10H2,1-6H3,(H,27,29)(H,28,30) INCHIAUX=BSCUNUROVIZVIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118431 SCANS=15996 51.023399 7836.0 53.03907 93050.0 55.018421 6574.0 55.054668 5872.0 56.04995 45903.0 65.039009 59277.0 65.427452 3471.0 66.046707 19118.0 67.018227 6229.0 67.054672 27041.0 68.025993 8466.0 68.061996 4109.0 68.997398 5075.0 69.033783 19387.0 75.040108 3388.0 75.044296 30333.0 77.038757 7076.0 77.055679 3590.0 78.04673 13879.0 79.054489 356390.0 80.062309 3643.0 81.033691 218139.0 81.070084 320748.0 83.049156 17976.0 85.028473 16134.0 91.054314 15915.0 92.025757 8687.0 92.38459 3694.0 93.03344 20959.0 94.041481 57019.0 95.049263 62476.0 96.056976 137358.0 97.028572 6204.0 97.064682 6500.0 98.09642 574322.0 99.043831 6502.0 104.328644 3516.0 104.692123 3904.0 105.033546 3762.0 105.04464 7452.0 106.04097 4460.0 107.01265 7257.0 107.049133 30503.0 108.05687 54440.0 109.028427 37676.0 109.064751 250369.0 111.043747 6392.0 111.080406 70923.0 113.023117 43069.0 113.059563 45957.0 121.02829 38524.0 121.064781 5503.0 122.036087 185430.0 122.046143 7149.0 123.043793 23240.0 124.051811 354391.0 125.023232 4974.0 125.05941 15291.0 127.038933 7474.0 128.046677 100712.0 134.037109 4263.0 135.044586 6934.0 137.023117 77675.0 137.059525 5316.0 138.067627 21732.0 139.075241 589432.0 141.018066 75299.0 141.054504 3746.0 143.069702 26362.0 151.038681 97724.0 151.052261 3706.0 152.046631 826301.0 154.062408 91061.0 155.033157 4868.0 156.041504 158774.0 167.03479 4417.0 167.070419 13955.0 169.085831 68766.0 170.057144 7103.0 171.064499 4973.0 180.041306 13944.0 184.018936 5951.0 184.036346 61625.0 185.080978 48184.0 194.081589 37715.0 195.065018 4700290.0 201.138596 6042.0 202.146423 7694.0 212.091782 19277.0 229.134811 4136.0 230.141113 17613.0 245.127838 89523.0 257.128815 6790.0 258.137238 7861.0 261.122437 52288.0 275.138367 31108.0 291.169678 1525657.0 292.153809 350330.0 335.158325 7354.0 485.224823 8706.0 503.237976 282650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118432 PEPMASS=547.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]cyclohexy l}carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2CCCCC2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H34N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h11-14,17-18H,7-10H2,1-6H3,(H,27,29)(H,28,30) INCHIAUX=BSCUNUROVIZVIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118432 SCANS=15997 66.254303 2733.0 66.729057 2643.0 82.759422 2904.0 97.593269 2580.0 118.678932 2940.0 136.239792 3168.0 137.025146 4796.0 137.995697 3423.0 149.169678 2895.0 153.019363 5271.0 158.416733 3398.0 164.047592 6111.0 177.478012 2997.0 179.071655 31453.0 181.037903 18528.0 192.030655 3159.0 196.062592 5062.0 206.898468 3711.0 207.053711 3891.0 208.842514 5282.0 208.863983 5039.0 210.076294 20921.0 233.071625 3718.0 281.041016 2684.0 347.064117 3250.0 486.202515 3668.0 497.188721 3312.0 501.224701 690829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118433 PEPMASS=525.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]cyclohexy l}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2CCCCC2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H34N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h11-14,17-18H,7-10H2,1-6H3,(H,27,29)(H,28,30) INCHIAUX=BSCUNUROVIZVIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118433 SCANS=15998 66.913879 3016.0 97.239693 2889.0 100.067497 2815.0 126.838722 3401.0 146.68158 3055.0 146.694305 2767.0 187.003616 2839.0 195.064178 3799.0 216.213272 2715.0 463.182709 6218.0 491.17627 5712.0 509.187164 5828.0 510.198334 6352.0 525.220093 2287989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118434 PEPMASS=501.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]cyclohexy l}carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2CCCCC2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H34N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h11-14,17-18H,7-10H2,1-6H3,(H,27,29)(H,28,30) INCHIAUX=BSCUNUROVIZVIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118434 SCANS=15999 60.547951 3592.0 65.002922 7148.0 66.755608 4312.0 81.034157 6069.0 82.413254 3678.0 95.013847 6731.0 97.02919 18848.0 104.302673 3568.0 109.029228 19793.0 110.000801 21892.0 112.987892 5336.0 120.009018 17911.0 120.99276 7175.0 123.008278 12705.0 124.016571 16441.0 125.024246 23420.0 125.995728 26254.0 137.024323 85639.0 137.995544 31229.0 138.032394 20851.0 139.003647 7948.0 139.039856 7871.0 140.011108 4057.0 141.019165 13540.0 148.004807 3320.0 149.024399 17465.0 151.040024 12684.0 153.019272 76699.0 153.056168 28038.0 153.990616 15910.0 155.034653 17262.0 160.3983 3546.0 163.027161 4398.0 163.998642 25996.0 164.035416 6649.0 164.047897 138410.0 166.014496 66622.0 166.028885 4590.0 166.050385 4085.0 167.022461 7121.0 168.04245 13772.0 178.013321 12993.0 178.05101 5618.0 179.071289 267866.0 180.029877 17212.0 181.037949 156474.0 191.022415 4069.0 192.030273 62403.0 193.03804 6621.0 194.045837 6656.0 195.053787 29948.0 196.061295 46214.0 204.030655 3826.0 205.038101 6304.0 206.045105 16849.0 207.053665 67162.0 208.061584 23811.0 210.054337 6937.0 210.077148 216252.0 211.521713 4650.0 217.075073 6509.0 218.046539 7729.0 219.054565 4667.0 220.058853 4240.0 221.070511 3991.0 222.077408 26454.0 228.0672 15531.0 231.052734 4851.0 232.062317 6557.0 232.097961 20877.0 233.06955 14585.0 242.082092 5107.0 244.06015 8249.0 244.085785 4376.0 245.068924 30130.0 246.078232 34321.0 246.112946 30913.0 259.083282 7900.0 260.092041 14358.0 261.089874 33164.0 274.109467 5420.0 275.115234 21316.0 276.109955 34093.0 290.140778 26737.0 291.13623 13061.0 333.145813 16131.0 455.148956 4754.0 456.153534 6095.0 471.177429 19939.0 486.200378 99886.0 501.224609 4883851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118435 PEPMASS=458.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethyl-4-[(4-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methyl}piperaziny l)methyl]chromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(C)cc5)oc4C)CC3)c2c1 INCHI=InChI=1S/C28H31N3O3/c1-4-21-7-10-26-24(15-21)23(16-27(32)34-26)17-30-11-13-31(14-12-30)18-25-20(3)33-28(29-25)22-8-5-19(2)6-9-22/h5-10,15-16H,4,11-14,17-18H2,1-3H3 INCHIAUX=ULAZJDQQOJEKRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118435 SCANS=16000 56.04982 12281.0 59.049419 7324.0 65.038872 59683.0 67.05455 5563.0 69.033836 447609.0 69.277771 5324.0 70.065407 24434.0 74.096657 8171.0 83.060547 97100.0 84.068413 61704.0 85.076218 92558.0 86.084084 9685.0 91.054237 219219.0 97.075844 32440.0 99.091629 12431.0 103.041542 7322.0 116.049507 57227.0 117.057449 29805.0 117.069733 137057.0 118.065033 19203300.0 119.022621 6247.0 119.049103 231443.0 119.058617 13759.0 124.3862 5860.0 128.061371 11519.0 131.085831 6235.0 134.059265 6002.0 136.075592 62353.0 143.071793 15563.0 158.094666 10273.0 159.078476 70107.0 159.093765 61391.0 160.110916 5769.0 161.059952 7489.0 175.075607 31364.0 178.123474 8647.0 185.43808 8385.0 186.091156 26513608.0 186.748505 8628.0 187.076187 6815.0 188.105728 53745.0 189.091492 11458.0 194.081253 157388.0 227.117798 133400.0 229.075394 8451.0 230.117157 19470.0 246.149948 40938.0 262.106384 170027.0 271.14267 74406.0 273.159149 719408.0 285.159515 9419.0 327.53125 6819.0 341.18573 22066.0 372.1604 25390.0 458.242828 3385802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118436 PEPMASS=480.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-ethyl-4-[(4-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methyl}piperaziny l)methyl]chromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(C)cc5)oc4C)CC3)c2c1 INCHI=InChI=1S/C28H31N3O3/c1-4-21-7-10-26-24(15-21)23(16-27(32)34-26)17-30-11-13-31(14-12-30)18-25-20(3)33-28(29-25)22-8-5-19(2)6-9-22/h5-10,15-16H,4,11-14,17-18H2,1-3H3 INCHIAUX=ULAZJDQQOJEKRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118436 SCANS=16001 57.568741 2473.0 70.928284 2707.0 82.392868 2809.0 96.970428 2858.0 104.278389 3076.0 125.519928 2490.0 150.212997 2681.0 158.496979 3298.0 179.223709 3095.0 194.08136 24020.0 199.310013 2658.0 262.107208 17928.0 292.141022 19854.0 325.427765 3128.0 451.207642 2694.0 480.225159 1350627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118437 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4',7-Trihydroxyisoflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118437 SCANS=16002 63.02343 3511.0 65.003029 8228.0 71.653954 3768.0 78.018173 4166.0 82.402977 4309.0 89.039787 4555.0 91.018822 332863.0 93.034416 38586.0 99.351418 3498.0 100.387619 3386.0 105.034683 6722.0 108.021263 27329.0 109.029694 32399.0 114.229828 3393.0 115.055618 7400.0 117.034393 25699.0 118.659157 4475.0 119.013924 23020.0 121.02951 77148.0 123.045898 15079.0 129.070389 6447.0 130.042572 5987.0 131.05072 8592.0 132.021729 57661.0 133.029572 282979.0 135.008881 361376.0 136.542877 3901.0 139.055573 61407.0 141.070969 47734.0 143.05014 60486.0 145.029861 21472.0 145.06575 14495.0 147.009766 13591.0 147.045242 4552.0 148.016953 80423.0 149.02449 130454.0 151.054962 8308.0 153.019302 106560.0 153.070969 17114.0 154.042786 14453.0 155.050888 36373.0 156.058029 7685.0 157.029373 6107.0 157.065613 47585.0 158.037674 26602.0 159.045227 8860.0 160.016876 47587.0 161.024536 191300.0 167.050354 222720.0 168.058182 21003.0 169.02948 6788.0 169.066132 198548.0 170.037384 52487.0 171.04541 112601.0 172.052353 5197.0 172.886093 23673.0 173.024612 21538.0 173.06131 43181.0 175.040054 8922.0 177.019547 18707.0 179.0504 17242.0 180.058685 37920.0 181.066681 23802.0 182.037399 134233.0 183.045029 104260.0 184.053268 84076.0 185.024704 36484.0 185.060852 152900.0 186.032944 16624.0 187.040451 5300.0 195.045349 407600.0 196.053101 168021.0 197.026825 15145.0 197.060959 540861.0 198.032318 164774.0 199.040192 163702.0 200.048172 8038.0 200.881226 18631.0 201.020798 6068.0 201.056335 46901.0 207.045013 47171.0 208.053329 40650.0 210.031952 8019.0 210.475449 5326.0 211.040298 618656.0 212.047745 81873.0 213.055969 2991298.0 223.040237 253085.0 224.047867 258533.0 225.055908 241236.0 226.027313 769346.0 227.034912 55109.0 228.042831 7432.0 239.035172 285218.0 240.04303 225698.0 241.050842 1888544.0 251.034882 106664.0 252.042938 200871.0 266.976868 5220.0 267.000458 7608.0 267.030029 153543.0 268.038269 167925.0 269.045807 10002333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118438 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4',7-Trihydroxyisoflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118438 SCANS=16003 53.039181 5913.0 55.018421 17097.0 56.582859 2551.0 59.550838 2433.0 60.323582 2482.0 65.038963 7043.0 68.99749 19011.0 73.10659 3085.0 73.94194 3510.0 79.054626 5146.0 81.033783 26742.0 83.755287 2546.0 84.804749 2937.0 84.959908 18187.0 89.03862 31787.0 91.054268 5120.0 93.033623 5049.0 103.054451 3830.0 105.033524 78220.0 105.040718 5460.0 107.049171 25870.0 115.054001 17363.0 117.033638 17155.0 117.069893 6834.0 121.028603 15364.0 128.062469 3255.0 129.06987 14758.0 131.049011 5247.0 131.0858 23751.0 133.028503 27386.0 135.044235 45110.0 137.023392 735913.0 141.069916 165007.0 144.057373 13790.0 145.064621 21044.0 147.044174 16921.0 149.022888 22261.0 150.03096 4005.0 152.061646 14593.0 153.070053 21881.0 155.035233 4337.0 155.048767 29319.0 157.064758 15069.0 159.080353 33919.0 161.023422 101715.0 163.038498 4813.0 168.056808 3071.0 169.064682 236495.0 173.059113 29050.0 175.039093 18960.0 181.064743 83574.0 183.04422 64247.0 187.075302 98745.0 189.054688 22679.0 193.049606 31819.0 197.059677 426899.0 200.04686 51345.0 201.054214 85463.0 207.029129 14211.0 208.389389 3275.0 209.059738 6552.0 211.51329 4300.0 213.054581 15435.0 214.062469 4239.0 215.070206 579816.0 217.268875 3151.0 224.046158 16089.0 225.05452 802348.0 228.041092 4068.0 243.06488 57862.0 247.893951 3141.0 253.049377 363902.0 271.059906 2999068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118439 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',4',7-Trihydroxyisoflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118439 SCANS=16004 67.646667 2537.0 81.519608 2141.0 81.704773 2067.0 84.959709 19975.0 104.267258 2622.0 133.665268 2295.0 147.456329 2661.0 157.940125 2727.0 158.927719 14124.0 163.027527 3567.0 176.938599 14833.0 194.948441 2497.0 204.932877 3167.0 213.052429 2336.0 214.266373 2122.0 232.927963 21003.0 250.939545 16187.0 288.858582 2124.0 293.041748 672431.0 293.138733 30558.0 311.049683 4442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118440 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',4',7-Trihydroxyisoflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118440 SCANS=16005 52.946388 3151.0 56.95348 2636.0 73.961723 2767.0 87.066002 2538.0 104.29586 3580.0 123.840111 2825.0 133.029816 4536.0 138.743073 2914.0 195.046066 3622.0 197.060913 5721.0 209.837814 4708.0 211.040039 5271.0 213.056229 38835.0 226.027176 11089.0 239.03418 3780.0 241.051102 42481.0 269.045837 283005.0 315.954437 2607.0 427.76181 3379.0 473.888062 2646.0 475.686615 2623.0 490.504944 2824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118441 PEPMASS=382.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,5-dimethylphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydro purin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-6-11(2)13(7-10)18-22-14(12(3)26-18)8-27-19-23-15-16(24(19)4)20-9-21-17(15)25/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=OGNQOWNBNTWYJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118441 SCANS=16006 50.55175 2737.0 51.824291 3311.0 68.589119 3494.0 69.033699 54162.0 76.027847 3039.0 105.069618 7495.0 117.057182 185393.0 127.951248 2802.0 127.961693 3273.0 130.06546 13330.0 131.073044 5254.0 132.080688 3346644.0 133.064224 7077.0 150.091293 15462.0 157.088654 6724.0 158.097122 4935.0 173.106903 22105.0 179.677368 2788.0 183.034744 3411.0 200.106735 4364134.0 215.439606 3588.0 241.132248 22301.0 347.245209 3257.0 382.132446 128144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118442 PEPMASS=404.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,5-dimethylphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydro purin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-6-11(2)13(7-10)18-22-14(12(3)26-18)8-27-19-23-15-16(24(19)4)20-9-21-17(15)25/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=OGNQOWNBNTWYJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118442 SCANS=16007 50.703461 2924.0 69.033791 21892.0 74.459969 2727.0 84.257942 2797.0 117.057129 70456.0 130.064468 3988.0 132.080643 1415974.0 150.09108 5086.0 173.106827 5747.0 200.106659 1130531.0 204.008011 20642.0 204.998596 2592.0 205.015182 129241.0 404.114197 1637141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118443 PEPMASS=380.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,5-dimethylphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydro purin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C19H19N5O2S/c1-10-5-6-11(2)13(7-10)18-22-14(12(3)26-18)8-27-19-23-15-16(24(19)4)20-9-21-17(15)25/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=OGNQOWNBNTWYJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118443 SCANS=16008 51.29987 2197.0 57.975151 17422.0 60.540951 2553.0 61.287788 2315.0 64.850632 2525.0 66.746429 2919.0 98.069504 2241.0 130.233414 2294.0 138.012329 9924.0 146.960571 5232.0 147.031281 11324.0 147.964264 3393.0 149.046524 14172.0 171.812866 2506.0 179.003082 129946.0 180.010925 688267.0 181.018829 68545.0 181.036789 3176.0 272.437714 2555.0 343.766357 2656.0 358.965027 2698.0 380.11908 62017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118444 PEPMASS=425.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-m ethylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O INCHI=InChI=1S/C25H32N2O4/c1-17-6-9-19(10-7-17)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)18-8-11-21(28)22(15-18)31-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29) INCHIAUX=OOBKXEZQNMWNQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118444 SCANS=16009 55.05497 4464.0 56.05003 729821.0 65.039093 23448.0 67.054703 332727.0 69.070236 5643.0 70.065483 3938.0 70.566399 3312.0 79.054512 45141.0 80.04966 5308.0 81.070251 72689.0 82.065292 5083.0 82.405228 4189.0 84.044693 70187.0 84.598602 3289.0 85.033028 3194.0 91.054489 90663.0 93.057579 29882.0 93.063087 3535.0 93.070084 25488.0 94.041206 15485.0 95.048988 4758.0 95.085548 5521.0 103.054688 29132.0 103.280151 3736.0 104.049301 23054.0 105.069511 4772.0 107.049004 7050.0 107.085541 34619.0 107.802544 3908.0 108.080849 1182604.0 109.065033 50656.0 109.101257 96343.0 110.060059 7829.0 111.04493 4670.0 115.054443 5009.0 117.069748 7340.0 118.065262 19982.0 119.073608 3688.0 119.07531 4508.0 119.085457 55744.0 120.080887 4557891.0 122.036568 32236.0 122.096451 7463.0 125.059357 3983.0 129.069809 59398.0 131.049316 76703.0 132.044449 19269.0 132.081619 4465.0 133.064209 3746.0 134.096497 339377.0 135.10463 4067.0 136.112289 112298.0 137.059814 1111873.0 141.070297 5297.0 142.26825 3443.0 143.049057 16279.0 143.085251 7083.0 145.064758 15187.0 146.060471 3706.0 146.096481 5024.0 147.092392 5042.0 148.052322 16647.0 148.075836 45946.0 148.112 8771.0 151.075729 26376.0 153.054276 16295.0 155.08609 4255.0 157.064865 67008.0 157.101883 15134.0 159.091751 22733.0 160.052246 5280.0 161.059631 8053.0 163.061523 6426.0 163.075439 91356.0 164.070557 124037.0 165.102325 404469.0 169.065659 4691.0 171.080475 8732.0 171.116882 51716.0 175.074158 33450.0 177.102341 959794.0 181.101044 4611.0 183.116974 8524.0 185.096481 29886.0 187.075333 24664.0 189.091095 66169.0 191.117935 1032711.0 192.065857 4285.0 199.112411 46189.0 211.11145 16219.0 229.121384 5811.0 230.117752 23443.0 231.138016 98883.0 240.137482 16097.0 241.14743 5912.0 242.116302 6506.0 243.137817 73645.0 243.217148 3915.0 244.133286 19386.0 248.167053 4012.0 257.140503 41322.0 258.14801 31117.0 259.15564 4437.0 271.180969 56495.0 272.164398 131802.0 290.175201 35996.0 290.441956 3447.0 299.138092 50648.0 367.088501 3774.0 394.68042 3431.0 407.232758 1376266.0 425.243164 1999594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118445 PEPMASS=469.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-m ethylphenyl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O INCHI=InChI=1S/C25H32N2O4/c1-17-6-9-19(10-7-17)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)18-8-11-21(28)22(15-18)31-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29) INCHIAUX=OOBKXEZQNMWNQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118445 SCANS=16010 54.303928 2226.0 63.995079 2845.0 71.832138 2748.0 81.407608 2645.0 82.41642 2877.0 89.2575 2430.0 106.066307 165009.0 108.021812 23498.0 123.04541 15052.0 128.440445 2628.0 143.625046 2823.0 147.046783 2679.0 148.112915 19038.0 158.000107 2793.0 161.06044 10154.0 163.08786 485759.0 178.492386 2777.0 244.110352 31140.0 259.134003 59820.0 281.166443 20827.0 299.176849 30994.0 305.754547 2920.0 423.229034 239417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118446 PEPMASS=423.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-m ethylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O INCHI=InChI=1S/C25H32N2O4/c1-17-6-9-19(10-7-17)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)18-8-11-21(28)22(15-18)31-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29) INCHIAUX=OOBKXEZQNMWNQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118446 SCANS=16011 51.28606 2693.0 60.548141 3270.0 82.41468 3271.0 92.3946 3610.0 106.066406 1555377.0 108.021858 169973.0 116.05056 7231.0 122.061668 5577.0 123.045357 136823.0 123.081718 13690.0 134.06131 4802.0 135.045486 15082.0 136.236954 4026.0 146.061096 7715.0 146.097443 4676.0 146.23111 3511.0 147.045258 54065.0 148.053055 31586.0 148.11319 89783.0 150.056152 21092.0 161.060745 113071.0 161.074951 4369.0 163.087921 3413933.0 174.069016 4543.0 174.092117 6830.0 175.088837 22141.0 183.633072 3021.0 192.103424 5585.0 211.89238 4974.0 232.110321 14662.0 243.103577 4643.0 244.110413 135132.0 247.134521 5031.0 259.134064 646384.0 281.16629 108950.0 299.176575 330790.0 313.606384 2848.0 316.1539 2892.0 342.588318 3710.0 423.229218 367041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118447 PEPMASS=447.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-m ethylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O INCHI=InChI=1S/C25H32N2O4/c1-17-6-9-19(10-7-17)26-23(29)16-27-14-13-25(30)12-4-3-5-20(25)24(27)18-8-11-21(28)22(15-18)31-2/h6-11,15,20,24,28,30H,3-5,12-14,16H2,1-2H3,(H,26,29) INCHIAUX=OOBKXEZQNMWNQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118447 SCANS=16012 54.303181 2477.0 60.543892 2426.0 62.621231 2405.0 71.676811 2687.0 82.407204 2604.0 87.181389 2555.0 92.387138 3471.0 96.497559 2395.0 144.336761 2542.0 203.450394 2956.0 267.553497 2610.0 403.065796 2587.0 429.216217 4654.0 447.225037 1210849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118448 PEPMASS=414.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-14-16(24(19)2)20-9-21-17(14)25)22-18(28-10)11-6-5-7-13(26-3)15(11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=RJVYGERHTAVYQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118448 SCANS=16013 53.039051 3362.0 55.018379 3840.0 58.881828 2884.0 60.117279 2813.0 62.876751 3182.0 69.033813 19677.0 70.041878 3114.0 72.449928 2732.0 79.054497 18256.0 82.178848 2806.0 91.054527 7361.0 96.04451 7411.0 99.811577 2840.0 103.054161 55936.0 104.049454 160554.0 104.286484 3393.0 105.069969 59862.0 109.064796 11899.0 117.07 4094.0 120.021057 4243.0 120.044228 3594.0 120.057007 12956.0 121.06469 17404.0 122.036369 25503.0 130.065292 56965.0 130.883835 2917.0 131.037537 4974.0 131.048752 34872.0 131.073334 3499.0 132.044556 81218.0 133.064163 4783.0 135.08046 65574.0 136.03952 11527.0 137.059723 869457.0 144.056778 3896.0 144.080841 16805.0 145.065094 12815.0 146.060104 12324.0 147.031784 6676.0 147.044159 13859.0 147.067688 12716.0 148.039413 23379.0 148.05217 11124.0 148.075623 28013.0 149.04718 205520.0 149.058731 9130.0 151.039093 4515.0 157.052246 50425.0 158.059845 125014.0 159.06694 21664.0 160.051849 16957.0 160.07579 19446.0 161.05954 35052.0 161.083847 14679.0 162.05455 19557.0 162.06752 150720.0 162.090729 6428.0 163.062042 3396.0 163.075668 22614.0 164.07048 674929.0 172.075531 36731.0 174.054611 28001.0 174.091324 4823.0 175.062515 15704.0 175.075989 12152.0 185.397781 4341.0 188.070175 34104.0 189.078049 32912.0 190.085983 104062.0 200.070816 23179.0 201.079041 4901.0 202.086304 7410.0 203.070343 5700.0 204.101593 6814.0 216.066147 14158.0 217.073044 74763.0 232.096649 2785063.0 273.123474 5837.0 386.640045 3282.0 414.122803 100529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118449 PEPMASS=436.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-14-16(24(19)2)20-9-21-17(14)25)22-18(28-10)11-6-5-7-13(26-3)15(11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=RJVYGERHTAVYQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118449 SCANS=16014 54.587719 3299.0 55.018299 6698.0 69.033691 7251.0 77.468689 3239.0 79.054993 10392.0 84.229019 2694.0 96.044296 6480.0 103.054131 45397.0 104.049477 82468.0 104.291183 2884.0 105.069931 41706.0 117.069817 3309.0 118.6549 3274.0 120.020981 5190.0 120.056801 5344.0 120.995399 3290.0 121.064827 5782.0 122.035858 5836.0 130.064987 45028.0 131.048981 22614.0 132.044586 44709.0 133.065109 4525.0 134.036011 3136.0 135.080566 49627.0 136.040314 4494.0 137.059708 476941.0 144.08075 6613.0 145.064453 7487.0 146.060165 6462.0 147.044022 5710.0 147.068146 5854.0 147.08075 5083.0 148.039108 14288.0 148.05188 6948.0 148.075333 11842.0 149.035019 4908.0 149.047318 101848.0 149.059296 6260.0 150.054901 4215.0 150.12323 2909.0 151.038803 5622.0 156.476822 3349.0 157.052368 36022.0 158.045532 4219.0 158.059998 91777.0 159.067551 14444.0 160.052338 7418.0 160.075272 12004.0 161.06044 25779.0 161.083252 4840.0 162.054886 13118.0 162.067688 115989.0 162.091171 5342.0 163.061951 3593.0 163.075394 17944.0 164.070557 457633.0 172.075882 23135.0 174.05542 21405.0 175.062363 14154.0 175.076767 10073.0 188.071503 22756.0 189.078629 27077.0 190.086029 95370.0 200.070541 25461.0 201.077805 7162.0 202.087784 7252.0 203.071045 3958.0 204.007324 37891.0 204.064682 4263.0 204.101807 7304.0 204.194672 3339.0 205.015381 145175.0 216.066177 13549.0 217.072968 76594.0 220.473877 3078.0 232.096695 783634.0 238.047806 23748.0 240.062759 35780.0 276.715179 3162.0 308.947418 3374.0 378.063263 82843.0 406.057953 12647.0 420.073914 4759.0 421.080322 62235.0 423.638367 3034.0 436.104492 2394301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118450 PEPMASS=412.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2,3-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-14-16(24(19)2)20-9-21-17(14)25)22-18(28-10)11-6-5-7-13(26-3)15(11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=RJVYGERHTAVYQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118450 SCANS=16015 57.97517 71840.0 65.997993 4534.0 66.009468 3563.0 79.029709 4795.0 84.014648 2633.0 96.544357 2778.0 122.035851 4459.0 134.024048 5164.0 135.03096 4347.0 138.013184 24950.0 147.031326 66834.0 149.046951 62766.0 151.053528 2718.0 151.992493 12132.0 179.003525 511189.0 180.011337 2313286.0 181.019119 171150.0 181.037613 4441.0 195.034637 79175.0 196.528351 2759.0 211.06398 4778.0 240.884415 2708.0 348.920929 2834.0 403.375732 2722.0 412.108765 151578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118451 PEPMASS=345.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-ca rboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3 INCHIAUX=BWIORMZTMCRQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118451 SCANS=16016 50.582008 2187.0 66.73568 2561.0 73.945267 2344.0 80.049652 11506.0 104.049667 2750.0 104.273872 2656.0 120.044456 15343.0 132.044495 13134.0 133.438171 2171.0 136.193939 2927.0 143.06012 2370.0 157.95311 2722.0 159.055191 4447.0 171.055237 5451.0 197.070953 3606.0 200.569077 2870.0 204.065445 72502.0 220.024155 9309.0 225.066223 8811.0 232.060104 41957.0 243.077332 4217.0 244.059738 3932.0 253.061157 9547.0 271.070251 23312.0 272.05545 4703.0 280.885864 2629.0 281.057709 3928.0 299.066437 74934.0 345.108063 146092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118452 PEPMASS=343.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-ca rboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3 INCHIAUX=BWIORMZTMCRQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118452 SCANS=16017 65.998154 210334.0 66.739883 2586.0 82.395554 2383.0 87.640587 2205.0 99.857887 2104.0 104.282791 2861.0 112.040527 163682.0 141.019638 4747.0 186.273285 2372.0 297.051788 3176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118453 PEPMASS=367.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-ca rboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3 INCHIAUX=BWIORMZTMCRQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118453 SCANS=16018 50.530529 2221.0 52.524281 2045.0 56.741909 2405.0 69.052742 2380.0 72.344177 2003.0 87.836342 2107.0 104.277634 2307.0 118.6436 2887.0 134.95018 2411.0 227.991516 2652.0 321.047821 24886.0 367.088959 56960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118454 PEPMASS=389.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-ca rboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C17H16N2O6/c1-2-23-17(22)13-12(9-4-3-5-19-7-9)15-14(25-16(13)18)11(21)6-10(8-20)24-15/h3-7,12,20H,2,8,18H2,1H3 INCHIAUX=BWIORMZTMCRQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118454 SCANS=16019 60.534721 2365.0 65.998306 4897.0 82.394188 2648.0 97.228104 2106.0 104.28389 2774.0 112.04026 10286.0 129.622482 2478.0 131.318832 2121.0 136.20285 2582.0 137.516815 2442.0 154.010391 2355.0 173.703094 2318.0 248.304871 2436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118455 PEPMASS=346.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-sulfamoylphenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-24(22,23)16-7-5-15(6-8-16)19-17(21)12-20-10-9-13-3-1-2-4-14(13)11-20/h1-8H,9-12H2,(H,19,21)(H2,18,22,23) INCHIAUX=KMCSXFINGGBOFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118455 SCANS=16020 52.331879 3620.0 69.344231 2968.0 71.458748 2973.0 79.054733 3649.0 91.054283 66411.0 92.376129 2928.0 103.054443 6529.0 105.069794 112238.0 115.054001 29158.0 117.06971 273788.0 118.064629 5192.0 118.077454 5306.0 119.085403 237400.0 129.069641 52781.0 130.064697 41541.0 131.072784 188162.0 144.080551 116077.0 144.092529 5317.0 145.087692 3406.0 146.096207 4005310.0 185.037582 218031.0 225.032715 4143.0 239.42955 3417.0 283.79776 2921.0 346.121155 1450357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118456 PEPMASS=344.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-sulfamoylphenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-24(22,23)16-7-5-15(6-8-16)19-17(21)12-20-10-9-13-3-1-2-4-14(13)11-20/h1-8H,9-12H2,(H,19,21)(H2,18,22,23) INCHIAUX=KMCSXFINGGBOFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118456 SCANS=16021 61.970131 12341.0 63.962078 25014.0 72.588097 2304.0 73.204468 2570.0 77.965332 402601.0 78.973122 85561.0 79.957253 3255.0 79.981049 25105.0 80.965027 32600.0 92.05056 74446.0 93.960426 214674.0 105.04557 4552.0 107.037659 5072.0 107.061012 4439.0 112.718559 2338.0 128.973877 2562.0 130.066696 5463.0 132.045502 11514.0 133.040833 27316.0 134.025238 3092.0 144.081802 5495.0 155.004456 4519.0 170.015778 4331.0 171.023529 628471.0 181.991653 45329.0 197.002747 153651.0 211.018448 103071.0 240.044891 20608.0 285.07077 3502.0 344.107758 945057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118457 PEPMASS=380.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-sulfamoylphenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-24(22,23)16-7-5-15(6-8-16)19-17(21)12-20-10-9-13-3-1-2-4-14(13)11-20/h1-8H,9-12H2,(H,19,21)(H2,18,22,23) INCHIAUX=KMCSXFINGGBOFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118457 SCANS=16022 56.344521 2140.0 63.985279 2183.0 65.385689 2113.0 77.305023 2121.0 77.965302 15919.0 93.960327 3143.0 99.414886 2484.0 104.303772 2306.0 149.713257 2259.0 171.023712 39096.0 197.002716 5264.0 211.01857 2634.0 344.107513 58931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118458 PEPMASS=368.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-sulfamoylphenyl)-2-(2-1,2,3,4-tetrahydroisoquinolyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-24(22,23)16-7-5-15(6-8-16)19-17(21)12-20-10-9-13-3-1-2-4-14(13)11-20/h1-8H,9-12H2,(H,19,21)(H2,18,22,23) INCHIAUX=KMCSXFINGGBOFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118458 SCANS=16023 56.992458 2975.0 70.723442 2071.0 105.598984 2075.0 168.080521 15182.0 368.103821 117942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118459 PEPMASS=432.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(9-ethylcarbazol-3-yl)-1-azavinyl](3,4,5-trimethoxyphenyl)carboxamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c2ccccc2c2cc(C=NN=C(O)c3cc(OC)c(OC)c(OC)c3)ccc21 INCHI=InChI=1S/C25H25N3O4/c1-5-28-20-9-7-6-8-18(20)19-12-16(10-11-21(19)28)15-26-27-25(29)17-13-22(30-2)24(32-4)23(14-17)31-3/h6-15H,5H2,1-4H3,(H,27,29)/b26-15+ INCHIAUX=ABCGVRYRJFTVKW-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118459 SCANS=16024 69.033722 16212.0 79.054459 37806.0 81.033691 17049.0 81.069946 17012.0 83.049263 5083.0 83.333191 3167.0 87.43042 3465.0 91.054077 4079.0 91.549362 3272.0 92.376877 3404.0 93.033287 5211.0 94.040779 3384.0 95.049149 4428.0 96.056923 6697.0 107.085457 26347.0 109.064682 47244.0 111.043877 7083.0 111.079933 4044.0 113.022903 4303.0 114.49398 3437.0 119.085297 111850.0 122.036087 21807.0 123.043877 14090.0 124.051666 36096.0 128.046432 13608.0 135.080017 29825.0 137.02359 6011.0 137.059601 4484.0 138.067413 98044.0 139.039062 26219.0 139.075089 72243.0 141.017929 14139.0 142.06456 7270.0 143.07045 4930.0 143.085464 4388.0 151.038559 20138.0 152.046677 99448.0 152.060699 7502.0 154.062225 381876.0 155.072388 7136.0 156.041534 22401.0 156.080948 3270.0 166.049728 5115.0 166.065018 18315.0 167.033707 25238.0 167.071991 39443.0 167.085876 11510.0 168.080276 54788.0 169.051743 15000.0 169.085846 168602.0 170.059845 200909.0 170.095673 82559.0 176.058914 4825.0 179.057693 9208.0 179.073151 12058.0 180.041458 17875.0 180.080215 20708.0 182.059708 25999.0 182.096359 16148.0 183.067642 24263.0 184.035904 6397.0 185.080505 5612.0 191.045074 43282.0 192.067566 85288.0 193.059586 7863.0 193.075089 192611.0 194.080444 8919.0 194.09668 89819.0 195.064972 1086697.0 196.060165 13935.0 196.111877 38692.0 197.083282 19858.0 198.091003 950156.0 205.076324 23942.0 206.083542 5373.0 207.040024 21602.0 207.091309 138572.0 208.112106 3505.0 210.091309 14792.0 211.062424 698776.0 212.107468 209494.0 220.098831 4613.0 221.106873 804733.0 222.114822 202274.0 222.133484 4492.0 223.122147 35487.0 224.072083 3493.0 226.085785 39437.0 237.086365 36314.0 243.817322 3253.0 264.112183 58595.0 415.209778 7175.0 432.190674 2285811.0 598.184265 3664.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118460 PEPMASS=454.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(9-ethylcarbazol-3-yl)-1-azavinyl](3,4,5-trimethoxyphenyl)carboxamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c2ccccc2c2cc(C=NN=C(O)c3cc(OC)c(OC)c(OC)c3)ccc21 INCHI=InChI=1S/C25H25N3O4/c1-5-28-20-9-7-6-8-18(20)19-12-16(10-11-21(19)28)15-26-27-25(29)17-13-22(30-2)24(32-4)23(14-17)31-3/h6-15H,5H2,1-4H3,(H,27,29)/b26-15+ INCHIAUX=ABCGVRYRJFTVKW-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118460 SCANS=16025 59.944969 2738.0 60.54034 2933.0 61.831791 2719.0 73.955879 3730.0 104.287903 4775.0 145.934586 3639.0 198.091187 12846.0 203.031097 18288.0 211.063034 22108.0 221.10611 25094.0 223.259354 2989.0 253.988571 3012.0 303.179474 7273.0 397.643646 3378.0 431.66803 3784.0 439.151733 16300.0 451.672272 3397.0 454.172821 6163363.0 472.182556 20133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118461 PEPMASS=430.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(9-ethylcarbazol-3-yl)-1-azavinyl](3,4,5-trimethoxyphenyl)carboxamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c2ccccc2c2cc(C=NN=C(O)c3cc(OC)c(OC)c(OC)c3)ccc21 INCHI=InChI=1S/C25H25N3O4/c1-5-28-20-9-7-6-8-18(20)19-12-16(10-11-21(19)28)15-26-27-25(29)17-13-22(30-2)24(32-4)23(14-17)31-3/h6-15H,5H2,1-4H3,(H,27,29)/b26-15+ INCHIAUX=ABCGVRYRJFTVKW-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118461 SCANS=16026 57.974522 2707.0 65.0028 38067.0 68.997849 2946.0 75.124153 2460.0 81.034279 23714.0 82.005676 12586.0 82.411751 4145.0 92.395607 2653.0 93.034378 16267.0 95.013924 5494.0 96.993027 12905.0 97.029549 69847.0 98.001297 2617.0 99.00843 14922.0 100.275467 2682.0 102.035027 20357.0 104.302254 3126.0 108.021759 4505.0 109.029449 44462.0 110.000923 88835.0 111.008209 5679.0 112.988289 22907.0 120.993011 26687.0 123.008698 21220.0 124.850731 2842.0 124.987991 4782.0 125.024323 65225.0 125.995941 103401.0 129.990356 3926.0 134.024872 6297.0 137.024521 275398.0 137.995972 133156.0 139.003525 13918.0 141.019058 28300.0 146.024811 10507.0 148.003967 6779.0 149.011612 4767.0 153.019455 312336.0 153.991119 56133.0 155.035156 58145.0 162.019318 5413.0 163.027573 25955.0 164.035339 3642.0 168.042862 44611.0 169.014084 20413.0 178.051025 20633.0 181.014328 14205.0 183.867264 2603.0 191.06192 73234.0 210.076996 13951.0 234.103455 4010.0 272.109039 3410.0 300.067017 4867.0 315.090881 25104.0 330.113495 6249.0 344.130188 23009.0 356.095245 3889.0 359.156708 3745.0 372.129547 5236.0 387.151031 5189.0 397.497925 2710.0 402.171051 15632.0 415.153595 17174.0 430.177399 1059290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118462 PEPMASS=861.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(9-ethylcarbazol-3-yl)-1-azavinyl](3,4,5-trimethoxyphenyl)carboxamid e CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c2ccccc2c2cc(C=NN=C(O)c3cc(OC)c(OC)c(OC)c3)ccc21 INCHI=InChI=1S/C25H25N3O4/c1-5-28-20-9-7-6-8-18(20)19-12-16(10-11-21(19)28)15-26-27-25(29)17-13-22(30-2)24(32-4)23(14-17)31-3/h6-15H,5H2,1-4H3,(H,27,29)/b26-15+ INCHIAUX=ABCGVRYRJFTVKW-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118462 SCANS=16027 65.002876 18051.0 69.708298 3283.0 77.465477 3882.0 81.034286 5941.0 95.013618 4304.0 97.02932 35920.0 99.00824 7397.0 102.034317 5025.0 109.02935 15955.0 110.000587 54808.0 111.008217 3677.0 112.985603 48351.0 120.992958 7340.0 123.008476 5395.0 124.987968 5169.0 125.024544 37190.0 125.995659 51903.0 137.024185 136656.0 137.995529 84653.0 139.004105 8815.0 141.019516 18488.0 153.018997 161057.0 153.990448 26457.0 155.034744 31183.0 162.018845 5172.0 163.027908 6542.0 168.042923 15718.0 169.013947 5395.0 178.050919 7543.0 181.015045 4446.0 191.061295 37783.0 248.960159 5488.0 315.08963 5793.0 316.947906 7378.0 330.113892 4533.0 344.128876 16309.0 348.164062 4105.0 356.094879 5350.0 384.936005 4505.0 430.177155 778141.0 433.948517 4058.0 613.492493 4182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118463 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118463 SCANS=16028 63.023579 107543.0 65.002876 194719.0 82.406616 2423.0 83.013634 121567.0 88.243294 2882.0 93.034477 53794.0 95.013618 4816.0 107.013863 308714.0 108.993607 3209.0 109.029617 30009.0 119.049713 2752.0 121.029518 226570.0 123.009506 2800.0 124.017143 4683.0 125.024353 12232.0 133.030518 3372.0 135.008621 2613.0 135.046265 4220.0 136.93248 17272.0 137.024567 3321.0 139.040298 32086.0 143.051331 2502.0 146.960938 5214.0 148.016006 2672.0 149.024307 42347.0 151.003769 533743.0 152.011047 4041.0 157.066696 2675.0 159.0457 14001.0 161.024658 16868.0 163.003891 17675.0 163.04007 10887.0 164.011536 20470.0 164.927551 22534.0 169.014252 50837.0 173.06131 10176.0 175.039612 9306.0 177.055328 3782.0 178.998642 147922.0 183.044937 5608.0 187.03981 17377.0 193.014221 9795.0 196.001038 4839.0 199.040268 5282.0 201.055984 15691.0 211.03981 15180.0 214.913391 27506.0 227.035324 16649.0 229.050232 12488.0 230.02272 3399.0 232.925858 20577.0 238.606796 2419.0 243.030838 6151.0 245.045456 19710.0 254.907074 13654.0 255.029678 9728.0 256.038757 3493.0 262.321167 2547.0 273.042084 18816.0 284.029846 3116.0 300.028595 3342.0 301.03537 928668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118464 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118464 SCANS=16029 54.555111 3362.0 55.018372 33744.0 65.038963 95317.0 67.018288 42000.0 67.054787 26965.0 68.997452 310244.0 69.033836 30307.0 71.013092 16121.0 81.03376 88508.0 81.070007 5082.0 83.012917 6111.0 91.054337 14079.0 93.033501 112801.0 95.012779 5376.0 95.049187 108016.0 97.028358 8727.0 103.054161 17562.0 105.03334 27721.0 105.070084 7324.0 107.01284 6842.0 107.048729 31775.0 109.028458 163865.0 110.03627 24964.0 111.007591 299512.0 111.044159 22334.0 115.054207 25833.0 117.069397 38889.0 118.645882 4021.0 121.028351 321439.0 123.043953 103393.0 125.023163 3593.0 126.031242 6140.0 127.038834 63143.0 128.061646 6802.0 129.018616 4368.0 129.069565 17159.0 131.049011 55985.0 133.02832 24839.0 133.064499 25952.0 135.044037 87967.0 135.079803 4311.0 137.023315 1212006.0 139.039108 8304.0 139.054321 7970.0 143.049042 16250.0 145.028229 26532.0 145.064728 88693.0 147.04393 15737.0 149.023331 128144.0 149.059677 15140.0 150.030579 7916.0 151.038666 18242.0 153.018173 1628431.0 155.048874 126828.0 155.060837 8912.0 157.064514 25928.0 159.043991 46162.0 159.06456 7662.0 160.050903 7636.0 161.059708 109176.0 163.038879 228261.0 163.35463 3647.0 165.018127 638891.0 166.025879 84030.0 167.033752 15800.0 171.028381 28350.0 171.04332 12467.0 173.024704 11463.0 173.059494 235165.0 177.017365 28461.0 177.054489 41552.0 179.034332 56913.0 183.028351 266687.0 183.044312 128592.0 184.051865 5403.0 185.060501 11802.0 187.020523 7299.0 187.038651 162578.0 189.053787 5053.0 191.033524 69906.0 191.069901 39355.0 193.012451 7025.0 193.046677 5996.0 194.020782 20435.0 195.028702 84046.0 200.046539 18148.0 201.054443 800260.0 203.033844 9262.0 205.014572 8856.0 205.049301 86045.0 207.027802 47238.0 209.046356 4305.0 211.038406 63515.0 213.05394 42407.0 215.033188 36236.0 217.048203 16087.0 218.055161 5678.0 219.028336 43318.0 219.064987 92189.0 221.04361 6238.0 228.041397 103695.0 229.04924 1660037.0 231.028244 8713.0 232.037582 30047.0 233.045746 25943.0 239.035019 69030.0 243.029221 7028.0 245.044357 26928.0 246.05278 30670.0 247.059555 196092.0 256.035675 14885.0 257.043945 881168.0 258.051697 15542.0 261.038483 7644.0 267.026306 14649.0 274.0466 289517.0 275.053986 42812.0 285.038696 368144.0 286.046875 9247.0 301.656219 4194.0 301.692505 10460.0 302.040619 8436.0 303.049286 9546621.0 304.414734 7185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118465 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118465 SCANS=16030 63.023609 122081.0 65.002876 210900.0 68.156403 3030.0 73.952766 3301.0 83.013588 149537.0 90.811996 2681.0 92.376488 3094.0 93.034393 60449.0 95.013344 11437.0 101.330856 2719.0 104.283432 2776.0 107.01371 375812.0 107.285461 2539.0 108.992844 3114.0 109.029358 43810.0 111.007812 3711.0 121.029312 280426.0 121.572693 3090.0 124.016342 10110.0 125.023788 11962.0 135.008865 4151.0 136.931885 17369.0 139.039871 44065.0 146.961563 2915.0 147.008163 3528.0 147.044434 4003.0 148.016525 3479.0 149.024246 45927.0 151.003479 741269.0 152.011139 5319.0 157.062973 3106.0 159.044891 17701.0 161.024109 20632.0 162.031479 3896.0 163.003296 23324.0 163.039764 13427.0 164.011154 24707.0 164.927185 21573.0 165.018936 4559.0 169.014404 44363.0 173.061661 3072.0 174.956207 3007.0 175.039917 12958.0 177.056046 3845.0 178.998337 149293.0 183.044968 3573.0 185.060806 4419.0 187.03978 13794.0 192.006363 3229.0 193.013672 12784.0 196.000946 5904.0 199.040131 4745.0 201.055115 14824.0 203.035248 11564.0 205.051163 5157.0 209.330566 3193.0 211.039749 17379.0 213.019409 3311.0 214.913223 26670.0 215.034409 3815.0 217.049973 4555.0 227.0354 21672.0 229.050858 19123.0 230.022095 4434.0 231.029114 4610.0 232.925217 21936.0 239.034042 2890.0 243.029602 14440.0 245.045837 26679.0 254.906235 13496.0 255.029541 11620.0 256.037598 3508.0 257.047058 4046.0 271.023224 3909.0 273.041901 25074.0 284.032227 3859.0 299.021606 3810.0 300.026245 3619.0 301.035431 1249443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118466 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118466 SCANS=16031 52.108891 3704.0 57.03413 3791.0 60.330769 4112.0 63.023571 634927.0 65.002853 1180710.0 81.034264 14943.0 83.013573 734109.0 84.510536 3389.0 91.018639 14445.0 92.390022 4370.0 93.027603 7864.0 93.034363 324540.0 95.013474 49405.0 107.013702 1819756.0 108.021652 32798.0 108.992981 34851.0 109.029266 235565.0 111.008614 19851.0 115.05468 4700.0 117.034683 6988.0 119.013603 16938.0 119.049896 16005.0 120.021004 4655.0 121.029251 1421210.0 123.00853 23168.0 124.016296 47385.0 125.024261 49043.0 131.050201 8244.0 133.029343 20440.0 135.008469 36905.0 135.045181 19895.0 136.016129 4424.0 136.93187 7902.0 137.024094 50142.0 139.039688 171516.0 139.052185 6470.0 143.050095 17520.0 145.029282 25898.0 146.037231 13986.0 147.008469 22581.0 147.044708 25901.0 148.016495 30887.0 149.010361 7126.0 149.024078 232335.0 151.003342 3338296.0 152.01123 31677.0 153.018906 8917.0 155.050034 6625.0 157.065918 22158.0 158.036758 5457.0 159.044693 78454.0 161.023972 111281.0 161.060699 20088.0 162.031464 16866.0 163.003204 109532.0 163.039337 67323.0 164.01123 111171.0 164.926987 16473.0 165.01886 36009.0 167.050247 18025.0 169.013931 260889.0 169.027924 11103.0 170.037445 8118.0 171.044998 22924.0 173.024048 8582.0 173.060486 30073.0 174.031876 6657.0 175.003265 4712.0 175.039734 52222.0 177.019592 6512.0 177.055664 28456.0 178.99826 894294.0 180.820328 3598.0 183.044815 47035.0 184.051971 5673.0 185.022507 10285.0 185.060135 36186.0 186.03183 5449.0 187.039566 81836.0 189.01915 17445.0 189.055679 7250.0 190.999954 5192.0 191.035004 6152.0 192.005936 25812.0 193.013733 84646.0 196.001266 48755.0 199.040375 34899.0 200.048218 6489.0 201.055313 82908.0 203.034866 44492.0 205.050415 49700.0 211.039658 75246.0 212.047424 15328.0 213.019043 18762.0 213.057037 6964.0 213.333466 4261.0 214.027802 19982.0 214.913849 5289.0 215.034348 16904.0 216.043442 3714.0 217.013733 6381.0 217.04982 23772.0 227.035187 91800.0 228.04158 8313.0 229.050018 86056.0 230.021957 21447.0 231.030136 19458.0 239.034958 15382.0 240.042267 8275.0 243.0298 73032.0 245.045441 134780.0 255.029587 89162.0 256.037262 21454.0 257.045441 34634.0 267.009888 4270.0 271.02475 26733.0 272.032593 14496.0 273.040344 128524.0 283.022949 7740.0 284.031738 30424.0 299.019531 20503.0 300.026703 21797.0 301.035217 6247103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118467 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118467 SCANS=16032 53.039089 3370.0 55.018219 6827.0 56.166512 2713.0 65.03907 24062.0 66.363213 2636.0 66.841187 2700.0 67.018173 13379.0 67.054573 10887.0 68.997437 95435.0 69.033684 4863.0 71.013298 4564.0 72.323349 2700.0 81.033638 35937.0 82.391144 3381.0 89.240891 3238.0 92.374023 2975.0 93.033607 29389.0 95.049271 36794.0 97.028351 4378.0 103.054337 4219.0 105.033333 11900.0 105.070061 4370.0 106.203796 2845.0 107.048828 3326.0 109.028351 45317.0 110.035957 11981.0 111.007599 105151.0 111.044037 4992.0 114.267822 2801.0 115.054138 5877.0 117.069588 16544.0 121.02829 114951.0 123.043938 41771.0 127.03891 20686.0 128.060944 3692.0 129.069199 3348.0 131.048813 14325.0 133.028595 5099.0 133.064713 4575.0 135.043747 25501.0 136.206696 2819.0 137.023239 392675.0 137.033798 18735.0 143.048782 4927.0 145.028305 4581.0 145.06488 27656.0 149.023087 39453.0 149.058929 3330.0 151.039642 3143.0 153.018112 529539.0 155.04892 35800.0 157.064209 11533.0 159.043503 12524.0 159.064972 6741.0 161.059692 33450.0 163.038742 77420.0 165.018066 202366.0 166.026535 25423.0 171.028519 4475.0 171.043472 3071.0 173.023041 3814.0 173.059479 65463.0 177.018463 5023.0 177.054214 6397.0 179.033463 19343.0 183.028259 80917.0 183.04422 39946.0 185.059845 6255.0 187.038513 48654.0 191.033478 16569.0 191.070206 12131.0 195.028656 23600.0 201.054291 237875.0 205.049225 27302.0 207.028198 16386.0 211.038315 16999.0 213.054367 15111.0 215.03334 12966.0 217.049301 4704.0 219.028458 11693.0 219.064789 30100.0 228.041153 32153.0 229.049255 511751.0 232.035828 6466.0 233.045227 4906.0 239.033218 16852.0 245.044312 4823.0 246.050842 11163.0 247.059265 63263.0 257.043976 282715.0 258.051239 5197.0 267.028259 4152.0 274.046814 84110.0 275.054108 4231.0 285.038788 120422.0 286.046112 4744.0 303.049347 3118232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118468 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118468 SCANS=16033 54.702911 3280.0 58.777969 2593.0 65.038887 28607.0 67.018211 17611.0 67.054527 7022.0 68.528931 2809.0 68.997421 107249.0 69.033836 6816.0 71.012894 3447.0 73.951859 2652.0 81.033684 28915.0 84.674522 2950.0 92.37487 3952.0 93.033432 38139.0 95.049294 35951.0 103.054199 3307.0 105.033173 12509.0 107.049667 4780.0 109.028297 54363.0 110.036537 4806.0 111.007599 106665.0 111.044594 4870.0 115.054199 4013.0 117.069748 10166.0 118.651398 3057.0 121.028351 105410.0 123.043991 37646.0 127.038857 19901.0 128.061768 3687.0 129.069916 4012.0 131.049347 14230.0 133.028244 6752.0 133.064514 6042.0 135.043671 25360.0 137.023224 408331.0 137.033386 16618.0 143.049301 3390.0 145.028854 4250.0 145.064209 34901.0 147.043594 3087.0 149.023392 45514.0 151.039001 3422.0 153.018082 525778.0 155.04892 38423.0 157.064499 5142.0 159.044266 15178.0 159.064301 4908.0 161.059784 42104.0 163.038605 66327.0 165.018066 207348.0 166.02562 28887.0 171.029099 5705.0 171.044464 3945.0 173.023453 4639.0 173.059464 68137.0 177.018173 5169.0 177.054504 14153.0 179.033447 19084.0 183.02829 84191.0 183.044357 42926.0 185.060135 4670.0 187.038818 47185.0 189.053909 2978.0 191.033661 23342.0 191.069916 12316.0 194.020065 4288.0 195.028595 22419.0 201.054291 267564.0 205.050446 28429.0 207.027939 15387.0 211.038269 19503.0 213.053787 6168.0 215.033783 13271.0 219.028259 14554.0 219.064819 34369.0 228.040909 30748.0 229.049103 535094.0 232.036499 5850.0 233.044312 3409.0 239.035583 23754.0 240.675613 3376.0 245.042938 5908.0 246.051193 3907.0 247.059708 56152.0 257.043915 265830.0 274.046539 85592.0 275.053802 16517.0 285.038696 116236.0 286.046997 4285.0 303.049255 3493824.0 323.375336 3298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118469 PEPMASS=603.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118469 SCANS=16034 57.923801 2645.0 63.02356 6543.0 65.002792 18743.0 71.261467 2719.0 83.013603 15784.0 92.387138 3625.0 93.034576 3440.0 107.014008 43780.0 121.029472 26049.0 122.854492 2691.0 143.641266 2822.0 149.024094 3381.0 151.003784 118552.0 169.014435 12401.0 178.998444 30969.0 190.141418 2913.0 208.508026 7623.0 208.529449 5701.0 260.89505 2976.0 273.042786 3281.0 301.035248 220610.0 358.821991 3101.0 533.378235 2993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118470 PEPMASS=603.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118470 SCANS=16035 52.30315 2453.0 63.023708 17134.0 65.002998 27759.0 83.013832 16497.0 93.034531 3472.0 107.013901 61645.0 109.029716 4359.0 121.029556 50015.0 149.02504 4723.0 151.003708 165304.0 163.002701 3448.0 169.014404 10683.0 178.99913 41080.0 209.865662 3726.0 209.884964 5897.0 273.039612 6030.0 301.035461 325153.0 385.390228 3492.0 456.668518 2779.0 466.426086 3043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118471 PEPMASS=603.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quercetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118471 SCANS=16036 51.399479 2625.0 65.002808 4642.0 77.800941 3094.0 88.637177 3045.0 92.391373 2897.0 101.111267 2496.0 101.618561 2643.0 104.519043 2763.0 107.013542 5624.0 116.968712 2860.0 121.029167 6604.0 151.003189 29087.0 157.999176 3727.0 178.997253 3674.0 196.152191 3145.0 198.729004 2712.0 213.500717 2588.0 301.034088 48034.0 356.143982 2723.0 509.578583 3138.0 589.061096 3183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118472 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,2',3'-TRIHYDROXYFLAVONE CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-8-4-5-13-10(6-8)12(18)7-14(20-13)9-2-1-3-11(17)15(9)19/h1-7,16-17,19H INCHIAUX=WAOMPPQDRVQLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118472 SCANS=16037 51.00806 2797.0 57.37579 2683.0 60.53738 2891.0 65.002808 20970.0 66.008522 2622.0 69.034241 96317.0 69.887207 2799.0 79.018707 15226.0 82.396599 3133.0 85.029167 3987.0 89.039658 20892.0 91.018822 10971.0 93.034508 24055.0 95.01387 48922.0 95.050323 50526.0 97.029518 58523.0 105.034828 32506.0 107.013687 32652.0 108.021828 69098.0 109.029572 10068.0 117.034637 16946.0 118.685738 2632.0 121.029739 14619.0 123.008888 32132.0 123.045197 5378.0 125.024483 83959.0 132.021881 20838.0 133.029648 1841699.0 134.036987 10914.0 135.008881 59675.0 141.070328 3702.0 147.008896 12459.0 149.024399 36018.0 151.039703 3764.0 153.072571 3833.0 155.369385 3208.0 160.017181 26324.0 161.024826 77210.0 167.050507 15210.0 169.065964 57767.0 171.045303 16698.0 172.886185 19165.0 173.024445 6881.0 177.019958 4254.0 180.058105 13135.0 181.066498 15086.0 182.037415 12468.0 183.045044 23776.0 184.054031 2906.0 185.060822 42688.0 195.04541 50202.0 196.052872 29356.0 197.061142 76451.0 198.032379 24077.0 199.039764 32577.0 200.880875 13582.0 207.044083 3454.0 208.052933 13439.0 210.032227 15078.0 211.040237 23292.0 212.048508 5912.0 213.056152 109210.0 214.026779 3713.0 223.040237 43636.0 224.048035 56145.0 225.032059 5935.0 225.056 112956.0 226.027466 23139.0 227.035156 60637.0 230.924789 4666.0 239.035095 4903.0 240.04248 31340.0 241.050934 104086.0 251.035309 107443.0 254.023285 11874.0 268.039001 13463.0 269.045868 2603412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118473 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2',3'-TRIHYDROXYFLAVONE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-8-4-5-13-10(6-8)12(18)7-14(20-13)9-2-1-3-11(17)15(9)19/h1-7,16-17,19H INCHIAUX=WAOMPPQDRVQLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118473 SCANS=16038 53.00293 3850.0 55.01828 48903.0 62.670849 3563.0 63.023331 8235.0 65.038986 550670.0 68.997467 68893.0 69.033867 4642.0 71.013123 22787.0 77.038879 57753.0 79.017754 7276.0 79.054443 42516.0 79.535507 4413.0 81.033737 351531.0 83.013039 9650.0 84.959862 22006.0 89.038658 167010.0 89.044907 6119.0 91.05407 6030.0 93.033447 66160.0 94.041397 34662.0 95.012543 8781.0 95.049248 9222.0 96.020653 167228.0 101.023079 5363.0 103.05455 15883.0 105.033539 114581.0 107.012581 23872.0 107.049057 858832.0 109.028412 422002.0 110.036163 5407.0 111.007561 62941.0 111.043953 141199.0 115.054237 44610.0 117.033409 195209.0 117.042709 6759.0 117.069633 7960.0 121.02829 93340.0 121.039543 52777.0 123.04422 19816.0 124.267967 4450.0 127.039032 76689.0 128.061386 43056.0 129.069626 7097.0 131.049759 9634.0 131.085068 20025.0 133.028 21248.0 134.036224 87472.0 135.044037 552379.0 136.608337 7960.0 137.0233 8921196.0 141.069809 287346.0 143.085541 5861.0 144.05687 20624.0 145.026566 7024.0 145.039627 208375.0 145.063889 41368.0 146.036621 4795.0 147.043716 28044.0 149.023193 72350.0 152.062012 108580.0 153.069641 116669.0 155.033676 41305.0 155.047668 14331.0 157.065002 37102.0 159.080353 26989.0 161.023148 286592.0 163.038849 5893.0 167.034348 7582.0 168.056931 20899.0 169.064621 590678.0 170.072906 6424.0 171.043701 6810.0 171.080109 10123.0 173.058945 32613.0 175.03688 4368.0 179.03392 33575.0 179.04808 7016.0 181.064514 370616.0 184.051224 19411.0 185.059891 18258.0 187.075043 53031.0 197.059479 555230.0 198.067566 16259.0 200.046188 22250.0 201.053787 25892.0 209.05954 18773.0 210.066849 6958.0 210.950882 4805.0 213.052994 8189.0 215.069962 128513.0 225.053833 107845.0 226.060165 4996.0 229.048676 29655.0 243.064819 87612.0 253.049164 191172.0 269.908875 21176.0 270.051117 27877.0 271.059601 18784314.0 272.219055 17468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118474 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,2',3'-TRIHYDROXYFLAVONE CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-8-4-5-13-10(6-8)12(18)7-14(20-13)9-2-1-3-11(17)15(9)19/h1-7,16-17,19H INCHIAUX=WAOMPPQDRVQLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118474 SCANS=16039 66.737823 2375.0 69.545898 2097.0 77.132973 2027.0 84.959846 16506.0 92.36869 2753.0 94.07917 2467.0 97.330917 2588.0 102.970207 3862.0 104.277092 2599.0 118.558472 2422.0 142.609955 2269.0 158.927612 8126.0 176.938293 13158.0 194.947662 4457.0 204.933899 2748.0 232.927383 11254.0 250.937729 12494.0 293.041473 216206.0 293.135742 25029.0 293.169678 4305.0 311.052307 10335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118475 PEPMASS=487.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-benzimidazol-2-ylthio-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-1,3,7-trih ydropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O INCHI=InChI=1S/C21H16Cl2N6O2S/c1-27-17-16(18(30)28(2)21(27)31)29(10-11-7-8-12(22)9-13(11)23)20(26-17)32-19-24-14-5-3-4-6-15(14)25-19/h3-9H,10H2,1-2H3,(H,24,25) INCHIAUX=BXNOECRMMABCPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118475 SCANS=16040 51.024948 2740.0 66.760094 3645.0 76.125076 2994.0 80.106033 2837.0 89.038948 13918.0 90.976227 3473.0 92.4002 3488.0 94.290459 3100.0 98.999924 21603.0 106.053078 3432.0 118.052513 3873.0 119.060204 4603.0 122.006271 6000.0 122.034561 5061.0 122.98999 6214.0 122.999519 135546.0 124.00724 30459.0 131.060593 36492.0 132.960129 14289.0 144.055588 6366.0 149.016541 66726.0 150.024414 96560.0 151.032181 69229.0 151.642853 3387.0 158.976212 4573515.0 172.955307 7260.0 176.028198 5287.0 184.073013 3877.0 185.082413 16387.0 185.986099 12011.0 191.036713 4839.0 196.408936 3843.0 200.002731 25637.0 210.077484 3980.0 213.077026 15140.0 228.035187 3912.0 242.048798 34468.0 243.057068 30183.0 246.041824 5510.0 256.082855 3859.0 270.098358 33870.0 271.009033 4741.0 271.052338 20852.0 272.016754 5252.0 273.024078 24812.0 303.063873 17197.0 328.072998 125671.0 337.025146 19270.0 338.034332 17936.0 339.040344 33709.0 402.036102 4248.0 430.029114 6354.0 487.049896 1032734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118476 PEPMASS=485.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-benzimidazol-2-ylthio-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-1,3,7-trih ydropurine-2,6-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O INCHI=InChI=1S/C21H16Cl2N6O2S/c1-27-17-16(18(30)28(2)21(27)31)29(10-11-7-8-12(22)9-13(11)23)20(26-17)32-19-24-14-5-3-4-6-15(14)25-19/h3-9H,10H2,1-2H3,(H,24,25) INCHIAUX=BXNOECRMMABCPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118476 SCANS=16041 57.975151 420759.0 61.25639 2490.0 61.78199 3027.0 82.426369 2758.0 83.490013 2989.0 96.986252 24187.0 115.186501 2804.0 117.04583 14921.0 126.013763 11096.0 136.251587 3044.0 137.023224 30345.0 138.984924 5645.0 142.041199 4025.0 148.010544 5589.0 149.017944 82472.0 149.498108 2546.0 153.000214 148493.0 154.008011 34436.0 164.033768 14953.0 174.012131 10540.0 174.22435 2971.0 179.057388 57191.0 183.490997 3000.0 194.997635 11009.0 195.985519 5831.0 196.005981 172567.0 210.021729 239928.0 211.02951 728111.0 211.583878 2990.0 215.039551 16272.0 240.034851 11472.0 253.059723 5896.0 266.984222 3255.0 268.031464 19646.0 268.082367 20657.0 293.079071 5533.0 297.05426 3279.0 308.654694 2928.0 310.026733 18042.0 311.035828 14270.0 325.051117 218166.0 326.057861 35144.0 384.078705 5366.0 414.088348 4778.0 445.071686 17480.0 449.05954 97377.0 451.048859 12189.0 485.036133 213552.0 495.182251 3055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118477 PEPMASS=971.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-benzimidazol-2-ylthio-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-1,3,7-trih ydropurine-2,6-dione CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O INCHI=InChI=1S/C21H16Cl2N6O2S/c1-27-17-16(18(30)28(2)21(27)31)29(10-11-7-8-12(22)9-13(11)23)20(26-17)32-19-24-14-5-3-4-6-15(14)25-19/h3-9H,10H2,1-2H3,(H,24,25) INCHIAUX=BXNOECRMMABCPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118477 SCANS=16042 137.02272 24847.0 149.017776 51571.0 152.987091 7101.0 153.000168 126217.0 154.008072 28478.0 158.033356 6519.0 164.033691 5852.0 179.057526 51284.0 196.006042 185542.0 209.999023 5139.0 210.021637 318143.0 211.02948 852197.0 215.039551 7302.0 239.69397 5170.0 240.034714 4774.0 268.083984 23825.0 310.03125 5206.0 311.034973 9562.0 325.051147 241433.0 326.059082 89525.0 344.818359 4876.0 357.064697 4577.0 384.080353 35035.0 414.091248 28953.0 449.059479 112643.0 451.050934 5897.0 485.036041 1780316.0 493.552673 4552.0 527.255127 4355.0 990.485046 5737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118478 PEPMASS=509.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-benzimidazol-2-ylthio-7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-1,3,7-trih ydropurine-2,6-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O INCHI=InChI=1S/C21H16Cl2N6O2S/c1-27-17-16(18(30)28(2)21(27)31)29(10-11-7-8-12(22)9-13(11)23)20(26-17)32-19-24-14-5-3-4-6-15(14)25-19/h3-9H,10H2,1-2H3,(H,24,25) INCHIAUX=BXNOECRMMABCPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118478 SCANS=16043 73.970802 3450.0 81.834923 2436.0 81.841301 2319.0 90.976723 3755.0 92.582733 2788.0 98.205208 2417.0 185.439453 3368.0 215.8582 2617.0 256.339111 2652.0 350.055328 12570.0 359.006683 10069.0 360.014069 53501.0 404.261658 2905.0 509.032318 78555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118479 PEPMASS=292.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[3-(4-fluorophenyl)isoxazol-5-yl]-7,8-dioxabicyclo[3.2.1]octan-2-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1(c2cc(-c3ccc(F)cc3)no2)CCC2COC1O2 INCHI=InChI=1S/C15H14FNO4/c16-10-3-1-9(2-4-10)12-7-13(21-17-12)15(18)6-5-11-8-19-14(15)20-11/h1-4,7,11,14,18H,5-6,8H2 INCHIAUX=PAXMEKGHHVGRDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118479 SCANS=16044 51.023472 5905.0 53.003052 4374.0 53.03923 18172.0 55.018391 5323.0 55.054722 78738.0 57.03389 3082.0 60.542561 3305.0 61.920231 2572.0 65.03891 11457.0 67.018288 85075.0 67.054703 6810.0 68.997513 11421.0 69.03389 3791.0 71.029579 6422.0 71.049423 4874.0 73.95681 2940.0 79.01844 3680.0 79.054512 110382.0 81.033913 5078.0 81.070183 6222.0 83.049393 720173.0 84.959999 2708.0 85.02861 20774.0 93.033607 6349.0 95.049553 10758.0 97.06488 3499.0 99.010918 2687.0 103.054253 4128.0 104.292633 3952.0 106.371979 3263.0 107.028839 6406.0 107.049004 39743.0 109.044777 71702.0 110.040031 42686.0 111.043716 30088.0 112.055634 23813.0 115.054337 3897.0 121.044731 90387.0 122.032593 2696.0 122.03994 125278.0 123.024002 149420.0 123.033981 7399.0 123.060303 3760.0 126.082413 3135.0 128.034225 14338.0 130.065628 5676.0 133.044708 51590.0 134.039963 223527.0 135.047577 17536.0 135.06076 11073.0 136.055618 109540.0 138.03418 29423.0 138.071426 4581.0 140.049728 5264.0 146.331146 2744.0 147.060089 5055.0 148.054855 9830.0 150.071228 18885.0 151.055084 3332.0 152.050735 6139.0 153.070023 3517.0 160.055511 93963.0 160.069107 5401.0 161.063217 3245.0 162.034805 473407.0 164.050446 153009.0 165.070267 3054.0 168.045319 2954.0 173.076019 4355.0 174.07193 12440.0 175.066971 11595.0 177.058426 16919.0 178.066147 153590.0 180.044952 30446.0 180.080734 4301.0 183.060623 15743.0 185.063354 40686.0 186.071121 5536.0 188.050476 102382.0 190.029724 16713.0 190.065247 3597.0 198.071518 11495.0 199.079208 4168.0 200.086899 54478.0 201.476501 2735.0 203.561707 3004.0 204.080353 3638.0 206.061066 994044.0 218.099258 9658.0 228.08165 142039.0 246.092163 109228.0 274.086609 3668.0 292.097534 2006120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118480 PEPMASS=314.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[3-(4-fluorophenyl)isoxazol-5-yl]-7,8-dioxabicyclo[3.2.1]octan-2-ol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1(c2cc(-c3ccc(F)cc3)no2)CCC2COC1O2 INCHI=InChI=1S/C15H14FNO4/c16-10-3-1-9(2-4-10)12-7-13(21-17-12)15(18)6-5-11-8-19-14(15)20-11/h1-4,7,11,14,18H,5-6,8H2 INCHIAUX=PAXMEKGHHVGRDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118480 SCANS=16045 60.539951 2352.0 66.744972 2438.0 69.281342 1958.0 82.727791 2183.0 84.953949 2035.0 84.959846 10627.0 91.054176 3242.0 129.992859 2207.0 130.537125 2525.0 177.16774 2666.0 192.910538 2675.0 214.297684 2589.0 267.928925 3696.0 314.079498 219176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118481 PEPMASS=290.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[3-(4-fluorophenyl)isoxazol-5-yl]-7,8-dioxabicyclo[3.2.1]octan-2-ol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1(c2cc(-c3ccc(F)cc3)no2)CCC2COC1O2 INCHI=InChI=1S/C15H14FNO4/c16-10-3-1-9(2-4-10)12-7-13(21-17-12)15(18)6-5-11-8-19-14(15)20-11/h1-4,7,11,14,18H,5-6,8H2 INCHIAUX=PAXMEKGHHVGRDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118481 SCANS=16046 61.53051 2267.0 65.039299 3712.0 68.998093 2277.0 69.515213 2137.0 71.220177 2139.0 74.591637 2544.0 81.453987 2091.0 89.039597 10420.0 109.028648 2068.0 110.041077 9582.0 134.041138 35805.0 162.035934 10629.0 162.07254 4047.0 190.031387 4207.0 204.044937 2413.0 232.041489 5281.0 241.93927 2454.0 243.878555 3348.0 261.890472 10634.0 290.083588 163084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118482 PEPMASS=527.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]acetylam ino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(O)=Nc1sc2c(c1C(=O)OC)CCCC2 INCHI=InChI=1S/C29H38N2O5S/c1-3-36-22-13-6-4-10-19(22)26-21-12-8-9-15-29(21,34)16-17-31(26)18-24(32)30-27-25(28(33)35-2)20-11-5-7-14-23(20)37-27/h4,6,10,13,21,26,34H,3,5,7-9,11-12,14-18H2,1-2H3,(H,30,32) INCHIAUX=HBAJJGLXFFHEFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118482 SCANS=16047 51.645561 3404.0 53.039051 15500.0 53.36343 4040.0 55.054649 23884.0 56.0499 40383.0 65.039047 40560.0 67.054619 564377.0 69.070328 28802.0 70.065399 18359.0 72.79528 3423.0 76.418419 3559.0 79.054527 69033.0 81.070107 130147.0 82.065437 6066.0 82.408073 4105.0 83.085693 72588.0 86.776314 3873.0 91.054291 228676.0 93.070007 25828.0 94.064919 6559.0 95.048973 7819.0 95.085609 29994.0 105.069939 81737.0 106.041252 23962.0 107.049088 261838.0 107.085403 159821.0 109.064873 28027.0 109.088348 8044.0 109.101089 190469.0 110.059891 7985.0 110.096687 5140.0 111.08046 19526.0 112.075447 4738.0 115.054291 21062.0 117.069687 33656.0 118.065483 3915.0 119.049156 7396.0 119.060204 6549.0 119.08577 17709.0 121.064659 41986.0 121.101273 4521.0 122.09639 18980.0 123.044197 6147.0 123.116631 37404.0 124.051804 18795.0 124.111816 7975.0 131.048859 49564.0 131.084915 6599.0 132.056824 19969.0 132.080856 21540.0 133.064713 140728.0 134.059967 49378.0 134.095963 7482.0 135.080338 766357.0 136.112427 18593.0 137.042328 5028.0 138.12822 16057.0 139.056763 4605.0 145.064621 128849.0 146.059647 5177.0 147.067993 13293.0 147.080536 50438.0 148.076263 6459.0 149.095886 6796.0 150.091019 6971.0 151.057236 5613.0 151.07547 4449.0 157.064987 17535.0 159.080078 56125.0 160.075439 100483.0 161.083069 27835.0 161.096024 53804.0 161.602295 3795.0 162.091187 100252.0 164.016785 6782.0 164.052246 15550.0 166.068451 66459.0 173.096054 46210.0 174.091003 72518.0 175.098938 4257.0 176.106857 5168.0 178.068054 5692.0 180.047333 57772.0 184.111893 7367.0 185.095795 20143.0 186.089615 3993.0 187.111526 47873.0 188.107697 8199.0 192.047562 1922248.0 193.079285 242049.0 194.063324 16223.0 199.112564 4727.0 200.10675 27150.0 201.128067 5869.0 206.063156 214934.0 207.093246 5138.0 208.040695 5019.0 209.07312 4211.0 210.058075 742211.0 212.073624 4317.0 212.143494 34846.0 213.127625 4574.0 214.122345 22155.0 216.13829 5010.0 217.079742 17026.0 220.04248 812844.0 221.05188 5600.0 221.074051 56160.0 222.057877 5293.0 224.073013 32272.0 224.142807 15467.0 228.138077 224400.0 229.160995 26408.0 233.154007 16005.0 237.069229 44539.0 241.158325 4523.0 242.153534 149772.0 245.073822 6713.0 249.068878 627855.0 249.663422 3862.0 256.169281 219959.0 257.176788 63714.0 261.069672 23487.0 263.084686 121258.0 269.095398 23712.0 270.184723 114545.0 281.094849 104959.0 288.196808 38817.0 295.110199 68231.0 312.103577 44675.0 326.873474 4735.0 341.094604 3937.0 344.130646 15231.0 369.126129 89247.0 401.154114 16046.0 477.219879 555723.0 495.146179 8681.0 495.230499 420179.0 509.246368 1155589.0 527.256836 1930678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118483 PEPMASS=549.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]acetylam ino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(O)=Nc1sc2c(c1C(=O)OC)CCCC2 INCHI=InChI=1S/C29H38N2O5S/c1-3-36-22-13-6-4-10-19(22)26-21-12-8-9-15-29(21,34)16-17-31(26)18-24(32)30-27-25(28(33)35-2)20-11-5-7-14-23(20)37-27/h4,6,10,13,21,26,34H,3,5,7-9,11-12,14-18H2,1-2H3,(H,30,32) INCHIAUX=HBAJJGLXFFHEFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118483 SCANS=16048 56.04985 47238.0 58.065609 7273.0 60.044868 4637.0 65.038849 7679.0 65.44413 3064.0 67.054581 35462.0 67.058006 3815.0 68.049812 8435.0 68.302078 3395.0 69.070457 3799.0 70.06543 71906.0 71.049263 14105.0 72.132736 3762.0 79.054337 18305.0 79.711777 3160.0 80.049767 4885.0 81.070053 17663.0 82.065231 22976.0 83.085907 11997.0 84.044479 6103.0 84.081299 3736.0 85.064728 5042.0 86.06012 5320.0 91.054398 85078.0 93.070053 26306.0 95.049591 7615.0 95.085388 23282.0 96.080673 41453.0 98.05986 6401.0 98.096283 4497.0 104.299187 3796.0 105.069748 15798.0 106.041344 5273.0 106.065247 3613.0 107.049026 117860.0 107.085327 95626.0 109.064697 13911.0 109.10083 37140.0 110.059952 70422.0 110.354897 4474.0 111.080368 15898.0 112.075813 33961.0 117.06974 17209.0 119.085472 13693.0 121.064857 50094.0 121.100777 6345.0 122.09639 20776.0 123.043983 21031.0 123.080421 21114.0 124.051422 4183.0 124.112106 18473.0 126.091507 47580.0 131.049088 22947.0 133.064697 44134.0 134.096573 34681.0 135.080353 1039261.0 135.103912 48425.0 137.096008 14353.0 138.127808 44480.0 140.106903 66160.0 145.064713 77919.0 147.044907 4050.0 147.080292 25381.0 147.116013 4666.0 148.111832 7812.0 149.095535 33812.0 150.091354 7687.0 151.074982 75436.0 152.1064 5681.0 157.064499 24738.0 159.080231 42571.0 161.096161 50851.0 162.090668 8348.0 164.107346 4859.0 166.122955 26829.0 171.080658 15175.0 173.095703 22956.0 175.111618 35451.0 177.581131 3339.0 183.081772 3504.0 185.096298 47856.0 187.111572 133314.0 189.127029 5654.0 197.095749 4192.0 198.101303 3699.0 199.111649 45648.0 201.126862 25134.0 209.419571 6628.0 213.127182 35767.0 215.143372 16986.0 218.154129 21533.0 227.142563 101155.0 229.157928 14403.0 230.1539 6710.0 233.153183 15064.0 239.141357 4938.0 241.158722 49106.0 244.168076 7370.0 245.153854 20155.0 246.184875 60858.0 253.157776 5734.0 258.184692 181375.0 259.168945 15160.0 260.163849 65718.0 267.004944 3852.0 270.184906 239368.0 288.195312 704861.0 310.174805 4128.0 517.212524 589064.0 549.238708 2848114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118484 PEPMASS=360.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phytoceramide C2 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC(O)C(O)C(CO)N=C(C)O INCHI=InChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20-/m0/s1 INCHIAUX=SZUJJDLBXJCDNT-ZCNNSNEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118484 SCANS=16049 51.972111 2363.0 53.039242 11953.0 55.05471 65797.0 56.04998 118911.0 56.053082 5113.0 57.034069 6064.0 57.07037 88905.0 58.029282 3974.0 58.065701 32639.0 59.811619 3350.0 60.044891 1035678.0 65.038887 5612.0 67.050491 4542.0 67.054657 116318.0 68.049782 4377.0 69.033783 6530.0 69.070236 91471.0 70.065536 38865.0 70.898064 3697.0 71.049522 3695.0 71.085854 45973.0 72.044724 46352.0 74.060318 26252.0 79.054527 95191.0 81.070168 100518.0 82.065376 141698.0 83.049408 46014.0 83.085777 53500.0 84.044724 28675.0 84.081093 3907.0 85.101357 17173.0 86.060249 194989.0 89.976028 3001.0 90.055031 20909.0 91.054413 15439.0 92.372078 2862.0 93.07003 89518.0 95.049423 4842.0 95.073097 13420.0 95.085663 84265.0 96.080719 44444.0 97.064934 13096.0 97.10144 23086.0 99.06794 6975.0 102.054977 102005.0 104.282043 4262.0 107.085503 36067.0 108.116623 2684.0 108.500343 2699.0 109.101082 31372.0 109.571457 3856.0 110.096573 4936.0 111.080803 3028.0 114.054672 5404.0 118.984627 2772.0 121.101196 32316.0 123.117142 4517.0 132.065781 15158.0 135.116577 20231.0 146.328339 2947.0 146.844376 3144.0 149.132538 3988.0 161.168457 3431.0 166.377838 3020.0 247.242645 11874.0 252.268387 23879.0 254.283646 48640.0 264.268402 303844.0 265.252228 92181.0 270.279175 19755.0 282.278809 371339.0 294.277985 20526.0 300.289093 63862.0 306.278381 56023.0 318.299561 4373.0 324.289368 186548.0 342.299805 837316.0 360.310455 72871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118485 PEPMASS=404.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phytoceramide C2 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC(O)C(O)C(CO)N=C(C)O INCHI=InChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20-/m0/s1 INCHIAUX=SZUJJDLBXJCDNT-ZCNNSNEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118485 SCANS=16050 52.442009 2674.0 58.029449 36873.0 59.0135 32918.0 59.11932 2550.0 60.379169 2614.0 66.747887 2973.0 70.029617 18395.0 71.013397 5780.0 72.045189 15763.0 82.405731 2727.0 84.045471 21283.0 96.044891 3837.0 98.03701 3097.0 99.329453 2541.0 100.04039 127060.0 102.05603 85768.0 114.055962 85853.0 118.665283 3401.0 136.222153 2309.0 143.836731 3150.0 223.205795 5074.0 225.222382 29569.0 253.217331 5838.0 255.233612 26709.0 267.232635 67887.0 322.27475 14592.0 326.269318 15952.0 340.283691 5324.0 358.296021 565140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118486 PEPMASS=382.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phytoceramide C2 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC(O)C(O)C(CO)N=C(C)O INCHI=InChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20-/m0/s1 INCHIAUX=SZUJJDLBXJCDNT-ZCNNSNEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118486 SCANS=16051 68.735184 2518.0 76.546997 2852.0 82.390747 3294.0 85.086609 3123.0 110.095947 3191.0 113.036957 2641.0 135.063995 2492.0 152.387848 3699.0 189.031662 3013.0 191.035339 3144.0 341.23877 5213.0 380.371826 3790.0 382.29245 3539854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118487 PEPMASS=358.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phytoceramide C2 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC(O)C(O)C(CO)N=C(C)O INCHI=InChI=1S/C20H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)20(25)18(16-22)21-17(2)23/h18-20,22,24-25H,3-16H2,1-2H3,(H,21,23)/t18-,19+,20-/m0/s1 INCHIAUX=SZUJJDLBXJCDNT-ZCNNSNEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118487 SCANS=16052 57.03405 25452.0 58.005489 13094.0 58.02927 157387.0 59.013321 212465.0 66.743858 2893.0 67.369911 2670.0 68.387306 3618.0 68.997704 3358.0 70.029388 82350.0 71.013443 37759.0 72.008682 13906.0 72.045128 96682.0 73.029198 12800.0 82.029457 16581.0 84.045212 113730.0 86.024406 3661.0 96.045403 28783.0 98.03714 23877.0 99.032471 15226.0 100.040314 602377.0 102.055969 511971.0 104.28672 2499.0 112.040352 5106.0 114.055931 554455.0 155.044373 3033.0 156.292847 2825.0 221.190155 4018.0 223.207458 31290.0 225.222458 148745.0 237.222244 9779.0 239.237991 10868.0 241.21759 5466.0 253.217773 30169.0 255.232971 132241.0 266.248566 3163.0 267.232819 353937.0 279.233154 6305.0 280.264221 16264.0 284.260254 4504.0 292.263611 14442.0 297.241699 6484.0 308.260803 5742.0 312.25177 4087.0 316.284088 22465.0 322.274841 123452.0 326.270264 117983.0 328.285217 4438.0 340.286194 42887.0 358.296204 755051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118488 PEPMASS=434.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1 INCHI=InChI=1S/C25H27N3O4/c1-17-3-8-22-20(14-25(31)32-23(22)13-17)15-27-9-11-28(12-10-27)16-24(30)26-21-6-4-19(5-7-21)18(2)29/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,30) INCHIAUX=KPWWSZUABJZBGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118488 SCANS=16053 54.034351 4285.0 55.042171 23447.0 55.238541 3842.0 55.49926 3900.0 56.050011 1100289.0 57.057838 32317.0 58.065651 293565.0 58.90321 3972.0 68.049919 91373.0 69.045174 58258.0 69.057732 5490.0 70.065567 2714781.0 72.044708 49783.0 72.081192 299964.0 80.049599 42229.0 80.895813 4151.0 81.044907 37675.0 81.057617 4065.0 82.052879 501769.0 82.065163 67183.0 82.388527 4460.0 83.060677 92495.0 84.06855 67132.0 84.08107 42418.0 85.076309 67794.0 91.054489 25935.0 94.065773 9109.0 95.06105 9659.0 96.068398 146266.0 97.076172 9456018.0 98.076424 8813.0 98.083908 374722.0 99.091789 408547.0 104.274841 5652.0 105.069794 18261.0 110.083397 14619.0 111.091728 168916.0 112.099541 47094.0 115.054077 26412.0 116.061958 4573.0 117.069977 58398.0 119.085999 5425.0 121.064529 6074.0 128.061798 37875.0 129.069794 65207.0 131.085648 80787.0 133.064682 7801.0 136.075317 7181.0 141.070221 8865.0 143.085739 48261.0 145.064835 463442.0 146.073334 5727.0 147.044495 5045.0 147.080246 37684.0 148.075455 37924.0 155.072632 8553.0 155.085754 15610.0 156.081024 19391.0 157.065262 5247.0 157.087662 4552.0 158.096848 8690.0 159.080383 129155.0 160.052155 8816.0 160.076248 4457.0 161.059982 66720.0 162.091675 9234.0 167.073059 20736.0 169.064651 9516.0 169.08876 20685.0 170.096558 19995.0 171.080521 19183.0 172.075073 6258.0 173.059753 84615.0 173.097473 5828.0 174.091522 22090.0 175.075638 50442.0 183.080139 9149.0 184.076157 7423.0 184.11264 5944.0 185.059555 19936.0 185.08345 25843.0 186.054153 4205.0 186.09137 192811.0 187.075806 64467.0 188.106812 18245.0 197.059906 15552.0 198.091446 8389.0 199.075241 27769.0 199.095291 5027.0 200.071411 29584.0 200.106903 108362.0 212.07103 18977.0 212.106674 9545.0 213.078064 16922.0 214.086136 264803.0 216.102097 62116.0 226.086136 88679.0 227.093262 5261.0 228.101913 418338.0 229.133621 6567.0 240.101654 18792.0 242.117157 6052.0 243.1483 19377.0 255.112335 7333.0 256.121063 84486.0 257.128326 7046.0 258.136017 19994.0 260.140533 17781.0 263.805908 4520.0 269.129242 5675.0 271.143921 3162336.0 392.195679 28663.0 406.212189 17097.0 434.207214 6801075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118489 PEPMASS=432.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1 INCHI=InChI=1S/C25H27N3O4/c1-17-3-8-22-20(14-25(31)32-23(22)13-17)15-27-9-11-28(12-10-27)16-24(30)26-21-6-4-19(5-7-21)18(2)29/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,30) INCHIAUX=KPWWSZUABJZBGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118489 SCANS=16054 56.771511 2950.0 58.233471 2658.0 72.523041 3911.0 73.957581 4396.0 75.365417 2973.0 82.029892 24116.0 87.874947 2945.0 92.050667 140251.0 97.48922 3161.0 107.050613 5933.0 119.050171 3675.0 130.704178 3128.0 131.050507 28754.0 133.06636 15579.0 134.061447 1733763.0 143.05011 3160.0 145.066635 25048.0 147.081787 4386.0 158.061874 3317.0 158.213058 3018.0 160.040955 14792.0 160.076385 5749.0 161.061295 3531.0 163.930328 3559.0 171.045776 3656.0 172.077118 125334.0 173.061081 54929.0 174.05629 171028.0 185.047394 3956.0 186.093155 12140.0 186.349167 2847.0 187.0634 20405.0 188.072159 6453.0 191.08284 135650.0 191.102646 4865.0 200.072449 57354.0 200.110046 3898.0 203.083069 31867.0 212.061111 3362.0 213.08136 3142.0 214.08699 38166.0 215.083557 5518.0 216.102966 4528.0 217.099075 11829.0 219.114212 69364.0 225.163101 2858.0 234.123672 3769.0 243.114594 3104.0 244.109924 29618.0 258.125916 17300.0 260.140686 195225.0 269.129578 5492.0 271.146637 16357.0 297.125702 6189.0 416.534729 3133.0 432.19339 1839190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118490 PEPMASS=456.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1 INCHI=InChI=1S/C25H27N3O4/c1-17-3-8-22-20(14-25(31)32-23(22)13-17)15-27-9-11-28(12-10-27)16-24(30)26-21-6-4-19(5-7-21)18(2)29/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,30) INCHIAUX=KPWWSZUABJZBGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118490 SCANS=16055 81.974411 2444.0 88.225418 2676.0 89.456589 2794.0 101.893143 3177.0 104.283997 2958.0 223.115326 3073.0 247.936157 2955.0 456.189331 1915044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118491 PEPMASS=478.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1 INCHI=InChI=1S/C25H27N3O4/c1-17-3-8-22-20(14-25(31)32-23(22)13-17)15-27-9-11-28(12-10-27)16-24(30)26-21-6-4-19(5-7-21)18(2)29/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,30) INCHIAUX=KPWWSZUABJZBGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118491 SCANS=16056 59.611671 2705.0 92.050217 3560.0 92.378853 3019.0 134.061295 97858.0 172.077484 3762.0 174.056824 4256.0 191.082794 5394.0 208.038849 16239.0 212.144485 2630.0 219.113602 4220.0 260.141296 9692.0 358.714874 2664.0 432.193573 133446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118492 PEPMASS=360.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Scopolamine N-butylbromide CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C21H30NO4/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14/h5-9,15-20,23H,3-4,10-13H2,1-2H3/q+1/t15-,16-,17-,18+,19-,20+,22?/m1/s1 INCHIAUX=YBCNXCRZPWQOBR-WVHCHWADSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118492 SCANS=16057 50.13694 4475.0 51.023472 6891.0 53.0392 6718.0 55.018139 4527.0 55.054722 4676.0 56.049961 28464.0 57.033981 93277.0 57.0672 8611.0 57.070339 190079.0 58.02935 18403.0 58.065601 19490.0 59.037022 8712.0 60.04488 23751.0 65.039001 16266.0 67.042107 17087.0 67.054626 158344.0 67.836594 3625.0 68.049919 95093.0 69.033951 7897.0 69.070297 18415.0 69.927063 3400.0 70.065529 174407.0 71.049522 6010.0 72.044746 67340.0 73.028893 32309.0 73.052757 5539.0 74.060379 103921.0 77.03904 17374.0 79.054527 1264227.0 79.64621 4220.0 80.049812 52829.0 81.033752 209143.0 81.057968 48924.0 81.064636 8753.0 81.070152 306665.0 82.065369 487441.0 83.0494 248651.0 84.04438 10368.0 84.080994 260583.0 86.060158 21666.0 86.096603 31989.0 91.054382 323992.0 93.057503 21480.0 93.069977 288836.0 94.065247 829805.0 95.049187 107878.0 95.072983 84771.0 96.044472 141640.0 96.080833 294774.0 97.052277 181745.0 97.06443 107682.0 98.060089 1483334.0 98.096703 15313.0 99.804459 3953.0 102.04644 9167.0 103.054222 3264409.0 105.04493 8420.0 106.065376 6160.0 107.049133 166126.0 107.072937 27838.0 108.080688 162814.0 109.064758 22209.0 109.088577 26833.0 110.060043 248556.0 110.096428 1438350.0 112.076263 5231.0 113.059357 7339.0 114.055138 19375.0 114.09127 7560.0 115.062737 18604.0 120.080757 364889.0 121.064796 2377318.0 122.096382 402658.0 123.067734 24440.0 124.112083 21997.0 126.127441 49137.0 130.122437 7335.0 136.076141 8799.0 136.112289 29961.0 138.09137 2612188.0 139.075317 5763.0 140.106949 132118.0 152.106918 14937.0 154.086472 33031.0 154.12262 105538.0 156.101868 1000650.0 164.143036 8617.0 166.122391 4962.0 166.158035 8850.0 166.479034 5129.0 173.163544 4385.0 194.153809 1391261.0 211.815948 4318.0 212.164322 145831.0 238.199738 4096.0 245.699753 4107.0 288.158173 23128.0 304.153442 56799.0 360.2164 9459668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118493 PEPMASS=355.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-(phenylcarbonyl)piperazinyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1 INCHI=InChI=1S/C20H22N2O4/c1-25-17-12-16(13-18(14-17)26-2)20(24)22-10-8-21(9-11-22)19(23)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3 INCHIAUX=OZFDJYNLTZUREV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118493 SCANS=16058 50.015598 5158.0 51.02354 19111.0 51.329811 2916.0 53.039059 75124.0 65.039169 5605.0 66.046722 13202.0 68.026077 32632.0 68.997513 5687.0 69.034103 5448.0 73.206787 2960.0 75.26432 3730.0 77.038872 20901.0 79.018204 24595.0 79.054497 79103.0 81.033638 25223.0 81.069992 19613.0 83.049202 5891.0 92.025887 23040.0 92.376167 4534.0 93.033867 6602.0 94.041412 58493.0 95.049118 85530.0 96.020416 3564.0 98.036186 4870.0 105.033463 1940063.0 107.012398 25473.0 107.049011 18393.0 109.056473 5292.0 109.064743 132500.0 111.043823 7183.0 118.656464 4780.0 122.036133 734640.0 125.059639 183755.0 135.055054 53700.0 137.05954 63690.0 155.070114 2378505.0 164.508484 4185.0 165.054504 6193258.0 165.60321 6162.0 178.085754 33256.0 189.101776 6738.0 194.61441 4353.0 209.687164 3765.0 218.867233 8106.0 248.249619 3508.0 308.899475 5227.0 331.916748 3612.0 335.098145 7170.0 355.16449 1114266.0 384.291809 3501.0 593.733582 3481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118494 PEPMASS=377.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-(phenylcarbonyl)piperazinyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1 INCHI=InChI=1S/C20H22N2O4/c1-25-17-12-16(13-18(14-17)26-2)20(24)22-10-8-21(9-11-22)19(23)15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3 INCHIAUX=OZFDJYNLTZUREV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118494 SCANS=16059 60.53907 2429.0 61.491859 2118.0 81.781792 2295.0 83.809807 2228.0 98.295753 2225.0 104.288452 2956.0 116.646568 2724.0 127.130577 2634.0 137.169891 2987.0 137.433075 2473.0 199.159958 2277.0 213.571747 2458.0 247.958557 2571.0 294.740448 2573.0 357.111847 17412.0 377.146637 1537183.0 400.438507 2999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118495 PEPMASS=307.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccccc2Cl)c(OC)c1 INCHI=InChI=1S/C16H15ClO4/c1-20-11-8-14(19)16(15(9-11)21-2)13(18)7-10-5-3-4-6-12(10)17/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=GXIYEKVMSPYQNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118495 SCANS=16060 57.827541 2837.0 61.502762 2859.0 66.83873 2729.0 68.997673 3500.0 75.044479 7263.0 79.054253 4223.0 80.823288 3129.0 89.03862 69342.0 90.046516 6810.0 90.976593 14121.0 91.054169 5172.0 91.591789 2975.0 95.049248 12283.0 98.999519 29062.0 107.048981 7234.0 108.057213 4102.0 109.064484 6070.0 111.043709 3584.0 113.960411 3022.0 121.064911 21552.0 124.051453 3272.0 125.01519 4544152.0 128.06134 2976.0 133.125763 2947.0 135.044098 15549.0 135.683105 3035.0 137.015411 20462.0 137.059418 7426.0 138.031433 4100.0 138.994232 12133.0 149.012756 12014.0 149.025314 47137.0 149.059937 27876.0 151.038391 4399.0 153.00943 3127.0 153.054672 22733.0 155.070541 30626.0 155.083786 4036.0 157.974899 3265.0 163.030548 3525.0 164.04657 210581.0 165.069672 37427.0 166.026184 11373.0 166.041687 49649.0 166.077194 32331.0 167.070251 49965.0 167.085205 4876.0 167.925537 3439.0 175.030594 6221.0 177.055099 33191.0 181.049301 260558.0 181.064774 22391.0 182.072418 12832.0 183.080032 16626.0 184.037186 5476.0 189.010635 3564.0 191.02562 13089.0 193.065155 4393.0 194.07254 14593.0 195.080383 18455.0 196.088379 16765.0 197.095398 6519.0 201.046448 4768.0 203.025421 6231.0 208.08815 5409.0 210.067383 6329.0 211.074875 47541.0 212.126282 3555.0 214.017181 26557.0 221.05899 4858.0 225.090698 50622.0 226.09903 46135.0 228.032272 7208.0 229.041092 48975.0 231.020294 17870.0 231.056839 12579.0 238.061646 5607.0 239.069763 78802.0 243.020645 19153.0 243.055679 3590.0 245.037155 4402.0 246.043884 3260.0 253.084045 28073.0 254.093338 72631.0 258.043854 13152.0 259.015167 425858.0 261.035583 5696.0 261.067261 179336.0 271.05426 3335.0 274.038513 444976.0 289.062012 1149808.0 307.072479 1452405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118496 PEPMASS=289.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccccc2Cl)c(OC)c1 INCHI=InChI=1S/C16H15ClO4/c1-20-11-8-14(19)16(15(9-11)21-2)13(18)7-10-5-3-4-6-12(10)17/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=GXIYEKVMSPYQNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118496 SCANS=16061 58.05378 3038.0 68.997398 2727.0 75.044434 3938.0 89.038597 58391.0 90.046219 6015.0 90.976707 120493.0 91.054123 12598.0 92.378723 3479.0 98.999481 21302.0 106.750473 2748.0 111.043617 6681.0 111.056999 2777.0 115.054153 4981.0 121.064346 14289.0 123.043747 3779.0 125.015137 3951257.0 134.036041 4979.0 135.044006 16013.0 137.015244 23896.0 138.994278 5921.0 139.012772 3818.0 147.044586 3789.0 149.014359 29697.0 149.02388 36579.0 149.059219 25002.0 153.054611 18628.0 153.068039 3737.0 154.078064 3404.0 163.029953 3588.0 164.04657 156784.0 165.009506 4843.0 165.069565 37465.0 166.041443 44776.0 166.077637 25357.0 167.084564 5372.0 168.056564 4139.0 171.01445 3057.0 175.030502 14235.0 177.05452 31137.0 178.077408 3162.0 181.06427 23447.0 182.073135 5903.0 183.080414 16253.0 191.026123 18240.0 194.073486 14022.0 195.080353 25592.0 196.051514 3049.0 196.088165 29622.0 197.095215 11525.0 201.045959 4031.0 203.026047 12726.0 208.08754 4882.0 209.095154 2856.0 210.067154 7101.0 211.075424 38823.0 214.018356 21817.0 219.79718 2845.0 220.933823 74107.0 221.059204 10557.0 223.075714 4708.0 224.083344 17165.0 225.090729 46041.0 226.098419 42991.0 228.033646 4711.0 229.040909 35782.0 231.021179 16243.0 231.05658 5288.0 233.072205 6747.0 238.062714 3900.0 239.069717 62468.0 243.01976 15193.0 246.043579 4120.0 253.085861 39952.0 254.092926 79742.0 258.045258 14025.0 259.015167 388964.0 261.067139 385951.0 271.052612 7252.0 274.038513 373031.0 289.062683 1002363.0 289.152527 91243.0 330.179504 5445.0 429.521179 2807.0 540.231995 3109.0 545.858582 3313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118497 PEPMASS=350.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-2-methylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(17)5-6-13(10)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=SXCOZSKHLZUXBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118497 SCANS=16062 51.023479 3917.0 52.03149 3137.0 53.039059 58246.0 55.018349 3795.0 58.960918 4584.0 65.03891 14495.0 65.075279 2776.0 66.046806 35602.0 67.054573 3871.0 67.163933 2488.0 68.997307 13984.0 69.033867 11582.0 73.947052 3130.0 77.038887 6456.0 78.046692 6459.0 79.018372 5882.0 79.054512 143613.0 81.033813 17465.0 81.07 23657.0 82.041512 6480.0 83.049408 3144.0 90.643158 2535.0 91.054367 3394.0 92.025711 5625.0 92.371246 2741.0 94.041428 81126.0 95.049263 16733.0 96.056717 3336.0 97.520531 2852.0 98.036247 22441.0 103.310272 3083.0 104.0495 21082.0 104.27919 3633.0 105.033333 10967.0 105.045212 3742.0 105.057343 47205.0 106.065048 4896.0 107.0121 4444.0 107.048897 33175.0 108.057098 14497.0 109.028374 102250.0 109.064667 67640.0 111.007507 15701.0 120.973587 2689.0 121.028389 13579.0 122.036186 82978.0 124.051842 604487.0 125.060257 4039.0 126.030998 56023.0 136.974731 4551.0 137.023056 2992.0 139.075241 380619.0 141.054474 12106.0 154.026123 12111.0 154.984375 5682.0 155.070312 48577.0 156.964813 14895.0 165.054474 1756322.0 183.975479 338317.0 211.970184 31719.0 238.09938 2756.0 271.119446 4564.0 350.037933 955791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118498 PEPMASS=372.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-2-methylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(17)5-6-13(10)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=SXCOZSKHLZUXBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118498 SCANS=16063 54.720509 2382.0 66.735931 3151.0 77.24144 2597.0 90.976303 2972.0 118.640259 2764.0 138.59288 2230.0 210.495407 2802.0 210.516159 4137.0 230.264709 2389.0 233.503448 2205.0 303.506042 2329.0 372.020172 120500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118499 PEPMASS=445.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-4-oxochromen-3-yl decanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)Oc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O INCHI=InChI=1S/C26H30O5/c1-3-4-5-6-7-8-9-14-23(27)31-26-24(28)21-12-10-11-13-22(21)30-25(26)19-15-17-20(29-2)18-16-19/h10-13,15-18H,3-9,14H2,1-2H3 INCHIAUX=ZEKYDSPAXXMQPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118499 SCANS=16064 59.728378 2425.0 63.420792 2506.0 63.475609 2431.0 66.747597 3210.0 73.959808 3118.0 81.223297 2512.0 90.976891 4254.0 95.13118 2643.0 118.663681 4101.0 157.432434 2876.0 185.4077 2907.0 195.50972 2927.0 208.689911 12251.0 239.676224 2957.0 276.040466 3057.0 290.056427 14136.0 291.062714 271798.0 332.089386 12381.0 445.198608 3062435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118500 PEPMASS=423.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-4-oxochromen-3-yl decanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)Oc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O INCHI=InChI=1S/C26H30O5/c1-3-4-5-6-7-8-9-14-23(27)31-26-24(28)21-12-10-11-13-22(21)30-25(26)19-15-17-20(29-2)18-16-19/h10-13,15-18H,3-9,14H2,1-2H3 INCHIAUX=ZEKYDSPAXXMQPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118500 SCANS=16065 53.002628 3955.0 53.039162 5920.0 55.054691 4418.0 57.067501 2993.0 57.070431 72665.0 59.356831 2692.0 61.41898 3056.0 67.05471 32733.0 69.07032 5983.0 71.085922 74213.0 73.962418 4143.0 74.105988 2976.0 79.054398 14335.0 81.070168 45858.0 84.512756 2733.0 85.101433 34782.0 85.793297 3017.0 89.038483 3569.0 91.054207 6014.0 95.049637 3201.0 95.085457 45967.0 105.026047 6281.0 105.033546 102293.0 107.049217 244205.0 107.677689 3000.0 108.05703 5749.0 115.070312 3124.0 121.028481 241790.0 121.064728 12574.0 133.028503 140081.0 134.035675 4373.0 135.044098 134832.0 135.055832 4713.0 151.039276 17944.0 153.069885 3706.0 155.143448 22304.0 160.015305 3963.0 165.070068 6962.0 170.072174 13371.0 181.064651 40030.0 182.072617 6656.0 185.096497 6383.0 185.420288 4241.0 194.072952 4434.0 195.080338 29824.0 197.060577 36734.0 198.067535 109075.0 208.051208 5825.0 209.060074 36366.0 210.066147 6162.0 213.091232 43090.0 223.075394 6121.0 225.05452 21420.0 226.062424 344178.0 237.054825 84722.0 240.079239 26738.0 251.070129 11900.0 253.049042 16042.0 254.057266 363671.0 267.94278 5150.0 269.08075 5369055.0 270.227539 3605.0 270.257385 4056.0 270.302216 4935.0 423.212646 6245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118501 PEPMASS=334.947 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-bromophenyl)-6-chlorochromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2Br)oc2ccc(Cl)cc12 INCHI=InChI=1S/C15H8BrClO2/c16-12-4-2-1-3-10(12)15-8-13(18)11-7-9(17)5-6-14(11)19-15/h1-8H INCHIAUX=QKMNJWQDYXKCNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118501 SCANS=16066 50.015511 18026.0 50.94239 3311.0 51.023479 80501.0 51.145828 3014.0 55.01823 4977.0 59.765099 3298.0 60.547039 3066.0 68.997292 7863.0 75.023193 31643.0 79.018021 27705.0 82.08992 3235.0 84.959846 18641.0 86.999863 175695.0 89.03907 3166.0 91.678001 3589.0 98.999672 112217.0 102.046494 110517.0 105.033386 14943.0 105.069748 6733.0 105.768372 3774.0 110.999634 14044.0 111.043999 4499.0 114.994507 14505.0 125.986427 47304.0 126.994522 168875.0 129.010071 161660.0 139.005798 99686.0 145.005035 39359.0 149.493362 3628.0 153.981659 40089.0 154.989365 624347.0 165.06987 349884.0 165.093079 4767.0 168.055954 3650.0 171.992111 355901.0 172.999863 166630.0 176.061859 25653.0 177.069992 32751.0 179.956558 6592.0 180.964691 229245.0 182.943893 74124.0 187.098557 6837.0 188.101334 7346.0 192.056931 33779.0 193.064667 124212.0 195.803635 3465.0 195.951309 4100.0 197.059555 5460.0 199.030884 64551.0 200.038254 32927.0 206.943954 228825.0 212.038696 381048.0 215.025604 26939.0 220.051712 20892.0 221.059631 148630.0 225.055069 6694.0 227.02507 6374.0 228.033432 652959.0 230.142487 4076.0 239.02475 7763.0 242.979645 5566.0 253.819092 3558.0 255.020416 571981.0 255.989029 33078.0 256.028717 80859.0 271.983429 60726.0 275.014648 4563.0 278.956146 25959.0 288.017944 18251.0 299.978516 6768.0 306.206421 4219.0 320.291779 4235.0 333.353271 6747.0 334.946533 9222194.0 336.551331 4607.0 375.974609 4569.0 401.236969 3853.0 483.658112 4282.0 646.80304 3810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118502 PEPMASS=428.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-({4-[2-(4-methylpiperidyl)-2-oxoethyl]piperazinyl}methyl)chromen-2- one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCC(C)CC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-3-30-20-4-5-22-21(15-20)19(14-24(29)31-22)16-25-10-12-26(13-11-25)17-23(28)27-8-6-18(2)7-9-27/h4-5,14-15,18H,3,6-13,16-17H2,1-2H3 INCHIAUX=GCDMXMNGOCMWHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118502 SCANS=16067 56.04987 10519.0 68.019737 2859.0 70.065514 43946.0 72.080917 14027.0 72.085136 2337.0 72.628616 2620.0 82.05233 4520.0 97.07608 181607.0 97.083237 6263.0 98.083633 20314.0 166.594696 2327.0 244.094254 3256.0 292.600586 2677.0 301.15448 60147.0 428.253571 155318.0 433.008789 2798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118503 PEPMASS=450.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-({4-[2-(4-methylpiperidyl)-2-oxoethyl]piperazinyl}methyl)chromen-2- one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCC(C)CC4)CC3)c2c1 INCHI=InChI=1S/C24H33N3O4/c1-3-30-20-4-5-22-21(15-20)19(14-24(29)31-22)16-25-10-12-26(13-11-25)17-23(28)27-8-6-18(2)7-9-27/h4-5,14-15,18H,3,6-13,16-17H2,1-2H3 INCHIAUX=GCDMXMNGOCMWHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118503 SCANS=16068 52.074539 2545.0 115.06179 2515.0 139.054398 2602.0 232.389435 3120.0 246.157135 17629.0 329.28363 3418.0 364.532349 2739.0 397.875153 2831.0 450.235565 1650002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118504 PEPMASS=417.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CYPROTERONE ACETATE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C INCHI=InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1 INCHIAUX=UWFYSQMTEOIJJG-FDTZYFLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118504 SCANS=16069 53.039028 6716.0 55.018261 3421.0 55.054668 5232.0 59.04961 5637.0 66.739151 3748.0 67.054703 30308.0 67.465302 2897.0 69.033943 5387.0 69.070358 5089.0 79.054558 35766.0 81.070023 33648.0 85.028297 5855.0 85.064903 3844.0 87.543251 2782.0 91.048271 4750.0 91.054329 96562.0 92.371017 3303.0 93.070129 57355.0 95.049118 7493.0 95.085487 27674.0 97.064903 7346.0 99.079781 3575.0 103.053886 7199.0 105.069893 143245.0 107.048782 13543.0 107.085632 38276.0 109.064529 17781.0 109.100853 14855.0 111.080276 4136.0 114.491058 3525.0 115.053993 13226.0 117.069847 48008.0 119.085487 82441.0 121.06498 35120.0 121.101059 29925.0 123.079964 5882.0 125.015083 6075.0 126.842812 3720.0 127.031273 5231.0 128.061829 19102.0 129.069885 46721.0 130.077637 15155.0 131.048904 4264.0 131.085663 74049.0 133.064789 7472.0 133.101242 149608.0 135.080368 12640.0 135.116699 13713.0 139.030472 3966.0 141.046432 4214.0 141.070419 24876.0 142.077637 34269.0 143.085617 64822.0 144.093857 6995.0 145.065155 49744.0 145.10112 85819.0 146.071182 9822.0 147.080658 24521.0 147.11673 156064.0 149.38913 3594.0 153.046677 4226.0 153.069534 7141.0 154.077423 15617.0 155.085495 54058.0 156.093597 16173.0 157.042007 5123.0 157.06459 15169.0 157.101212 65451.0 157.961777 3379.0 158.072693 16191.0 159.080307 39898.0 159.116928 32566.0 161.096649 4661.0 163.030746 4108.0 165.046524 7192.0 165.069916 18257.0 166.077408 13590.0 167.025574 4644.0 167.08522 31779.0 168.09259 15603.0 169.041794 3735.0 169.063858 6256.0 169.101151 36254.0 170.072205 4414.0 170.108719 4825.0 171.080383 30591.0 171.117142 26137.0 173.09584 7079.0 175.031128 4348.0 175.111923 31959.0 177.046112 21514.0 177.126205 5600.0 178.077911 12202.0 179.026031 11749.0 179.061661 4651.0 179.085709 25516.0 180.093536 7402.0 181.041458 40289.0 181.078201 15190.0 181.100876 40845.0 182.109085 21689.0 183.057343 5712.0 183.079361 12373.0 183.116913 57025.0 184.088028 15243.0 184.124496 4150.0 185.09584 49836.0 185.132751 6406.0 186.103409 3374.0 187.074844 5557.0 187.109772 4074.0 189.046463 13419.0 189.091232 3027.0 191.026154 13790.0 191.062241 11500.0 191.084961 7456.0 192.092926 12726.0 193.041214 11990.0 193.101151 51134.0 194.073135 3876.0 194.108276 17730.0 195.058762 4826.0 195.081009 18911.0 195.116882 45372.0 196.124695 13831.0 196.733398 3091.0 197.095535 6641.0 197.132492 24257.0 199.112 17644.0 201.127686 22361.0 203.063446 10661.0 203.083633 8230.0 204.092651 13774.0 205.041794 39318.0 205.0784 7971.0 205.100784 31461.0 206.107986 15431.0 207.057358 6286.0 207.079971 5650.0 207.116852 37296.0 208.088684 5286.0 208.124069 4992.0 209.095688 20055.0 209.132004 28684.0 210.14003 5165.0 211.113312 4960.0 215.062576 5567.0 215.084579 5021.0 216.092346 6230.0 217.076859 15094.0 217.100876 17740.0 218.108871 17719.0 219.057404 32202.0 219.116486 38836.0 220.12529 13237.0 221.073532 4405.0 221.095825 20946.0 221.132324 35118.0 222.103058 16585.0 222.140045 5888.0 223.111984 21536.0 223.147568 6310.0 227.105759 4806.0 229.07547 5988.0 229.100449 4744.0 230.108322 5661.0 231.094437 5047.0 231.114853 24501.0 232.124298 13330.0 233.095566 4477.0 233.107407 3467.0 233.131943 40950.0 234.103394 4841.0 234.141037 14165.0 235.020554 3054.0 235.087173 11853.0 235.110489 25482.0 235.148361 80782.0 236.119827 14166.0 236.155121 4624.0 237.12738 28765.0 237.16304 13899.0 241.077621 3505.0 243.117294 5763.0 244.124222 10575.0 245.132431 20974.0 246.139252 19455.0 247.111542 13108.0 247.148071 13218.0 248.118851 16531.0 249.128357 28550.0 249.162888 23371.0 250.135788 21784.0 250.167999 4362.0 251.142548 14341.0 251.178879 15515.0 253.157852 3389.0 255.09079 4474.0 255.117264 4553.0 259.148651 6852.0 260.155426 12711.0 261.132843 5799.0 261.1633 49538.0 262.134521 15023.0 263.112579 5959.0 263.142944 127117.0 264.150146 17245.0 265.156708 4995.0 271.088074 3540.0 271.121826 3902.0 273.12796 3727.0 277.158752 85002.0 278.16626 33969.0 279.138977 5936.0 279.174011 166243.0 281.108826 5552.0 288.150848 4501.0 293.152313 3610.0 293.18927 6657.0 297.141327 13428.0 299.118408 33704.0 303.173584 29444.0 307.16507 4221.0 313.134766 84050.0 314.143921 54251.0 315.151276 74192.0 321.184296 117386.0 339.149994 23143.0 347.854095 3983.0 357.108673 4615.0 357.161285 338663.0 417.182373 1029635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118505 PEPMASS=248.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-3-methyl-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(C)c(O)c2c1 INCHI=InChI=1S/C13H13NO4/c1-3-18-13(17)8-4-5-10-9(6-8)11(15)7(2)12(16)14-10/h4-6H,3H2,1-2H3,(H2,14,15,16) INCHIAUX=FEDDLCOMYQAPDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118505 SCANS=16070 83.012894 30228.0 85.379593 2879.0 96.044693 3740.0 103.054207 65722.0 104.049393 3279.0 106.906357 3338.0 120.044647 20248.0 128.049576 26992.0 130.02951 12376.0 130.065033 225072.0 131.049606 13315.0 136.039474 15636.0 140.049423 12147.0 141.086304 3411.0 146.060104 6924.0 147.043839 99034.0 156.044174 318705.0 158.05986 30897.0 164.021103 4875.0 164.034073 344002.0 174.020233 40706.0 174.054855 1150338.0 175.039062 33892.0 175.063812 15805.0 176.070175 85704.0 184.039032 90505.0 192.06543 77800.0 202.049728 368386.0 202.086014 32489.0 215.081635 5526.0 218.044846 6989.0 219.216965 5127.0 220.060226 5992664.0 220.907059 4987.0 243.076691 4000.0 247.789993 3943.0 248.091354 3889995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118506 PEPMASS=246.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-3-methyl-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(C)c(O)c2c1 INCHI=InChI=1S/C13H13NO4/c1-3-18-13(17)8-4-5-10-9(6-8)11(15)7(2)12(16)14-10/h4-6H,3H2,1-2H3,(H2,14,15,16) INCHIAUX=FEDDLCOMYQAPDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118506 SCANS=16071 55.018559 11306.0 61.988098 2786.0 73.19902 2357.0 118.029892 17078.0 121.017067 13071.0 130.066345 142623.0 130.656921 2536.0 131.038345 17188.0 138.00386 2497.0 144.045334 5858.0 146.061264 4160.0 159.033508 11796.0 161.04837 16087.0 162.778275 2490.0 172.040649 19848.0 173.049103 4844.0 174.056351 887274.0 176.035141 25841.0 177.043457 3364.0 189.043671 4052.0 190.051559 4509.0 218.021851 5198.0 218.046188 182025.0 246.077652 856668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118507 PEPMASS=493.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-3-methyl-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(C)c(O)c2c1 INCHI=InChI=1S/C13H13NO4/c1-3-18-13(17)8-4-5-10-9(6-8)11(15)7(2)12(16)14-10/h4-6H,3H2,1-2H3,(H2,14,15,16) INCHIAUX=FEDDLCOMYQAPDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118507 SCANS=16072 50.397251 2278.0 67.313377 2217.0 82.398071 2587.0 92.377121 4195.0 104.285217 3206.0 107.343712 2489.0 124.400414 2359.0 130.066284 2531.0 155.017441 2227.0 174.056213 37832.0 214.776581 2949.0 218.046539 14331.0 246.077438 66989.0 346.836029 2779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118508 PEPMASS=495.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-3-methyl-2-oxohydroquinoline-6-carboxylate CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(C)c(O)c2c1 INCHI=InChI=1S/C13H13NO4/c1-3-18-13(17)8-4-5-10-9(6-8)11(15)7(2)12(16)14-10/h4-6H,3H2,1-2H3,(H2,14,15,16) INCHIAUX=FEDDLCOMYQAPDG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118508 SCANS=16073 65.114548 2383.0 65.45401 2460.0 118.646347 3080.0 157.966797 3414.0 164.03389 9508.0 174.054794 23604.0 202.049713 4258.0 220.060303 260857.0 248.091431 188548.0 261.153778 2676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118509 PEPMASS=291.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-4-[(4-chlorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C16H15ClO3/c1-11(18)13-5-8-15(16(9-13)19-2)20-10-12-3-6-14(17)7-4-12/h3-9H,10H2,1-2H3 INCHIAUX=PKCZFUBMPFFRFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118509 SCANS=16074 52.109421 2801.0 63.023319 4494.0 89.038712 148732.0 90.04644 14949.0 92.371582 3224.0 93.5756 3079.0 98.999611 53703.0 104.280357 4606.0 106.794022 2902.0 123.044128 3080.0 124.055313 5039.0 125.015266 8952343.0 155.026962 3436.0 165.054184 4382.0 166.041626 14811.0 170.072754 3640.0 182.071716 4294.0 231.058228 12104.0 249.068146 6778.0 259.051483 47585.0 263.079468 3196.0 291.077911 564843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118510 PEPMASS=289.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-acetyl-4-[(4-chlorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccc(Cl)cc1 INCHI=InChI=1S/C16H15ClO3/c1-11(18)13-5-8-15(16(9-13)19-2)20-10-12-3-6-14(17)7-4-12/h3-9H,10H2,1-2H3 INCHIAUX=PKCZFUBMPFFRFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118510 SCANS=16075 53.300598 1945.0 53.889339 2270.0 54.501369 1804.0 58.00972 2073.0 60.303841 2043.0 68.110703 2092.0 115.725327 2645.0 163.040573 2512.0 174.957642 2292.0 214.06337 3801.0 246.044937 2854.0 273.032928 2425.0 274.040283 152256.0 288.991425 4970.0 289.063568 154518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118511 PEPMASS=121.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxybenzaldehyde CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1ccc(O)cc1 INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118511 SCANS=16076 53.805408 164442.0 73.942017 253988.0 89.3853 185509.0 91.01873 1349185.0 92.36467 284234.0 93.034378 2648152.0 95.013763 1357455.0 96.39624 192555.0 104.268791 196382.0 108.021683 5290194.0 118.631157 201076.0 121.029381 136607776.0 136.190063 306749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118512 PEPMASS=123.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxybenzaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1ccc(O)cc1 INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118512 SCANS=16077 51.023602 225846.0 53.039268 6018349.0 55.018608 301828.0 60.640881 123649.0 66.723717 192299.0 67.054817 727171.0 77.039368 154203.0 81.034203 689140.0 95.049583 37023952.0 104.256737 228550.0 105.044891 801627.0 123.044159 9895254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118513 PEPMASS=105.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxybenzaldehyde CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1ccc(O)cc1 INCHI=InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H INCHIAUX=RGHHSNMVTDWUBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118513 SCANS=16078 50.01577 210563.0 51.023689 820637.0 53.03928 10911852.0 55.018509 450778.0 57.38839 56848.0 58.17012 54683.0 60.52203 62604.0 60.58268 58476.0 69.273666 54669.0 77.039207 858444.0 81.034042 1128709.0 82.376053 62836.0 95.049553 4816868.0 95.874077 56667.0 105.033813 9877655.0 105.045143 1275580.0 117.951347 64595.0 120.616333 57130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118514 PEPMASS=175.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118514 SCANS=16079 50.64502 160222.0 73.928307 189153.0 78.196419 206281.0 84.176277 189850.0 96.969963 215018.0 103.054489 1072038.0 104.254562 192180.0 121.065468 221206.0 130.065292 175354208.0 142.153503 191188.0 153.236115 202766.0 158.06012 7036950.0 175.086441 3338242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118515 PEPMASS=197.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118515 SCANS=16080 61.111038 49126.0 92.35743 69274.0 92.453346 48966.0 104.263977 52579.0 136.176834 54303.0 157.938202 51033.0 195.673416 66009.0 197.068512 2811616.0 197.089096 97764.0 211.471405 52715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118516 PEPMASS=173.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H10N2O/c11-10(13)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H2,11,13) INCHIAUX=ZOAMBXDOGPRZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118516 SCANS=16081 52.607552 3176.0 56.094639 2981.0 71.545418 3175.0 92.369347 3237.0 118.639236 4480.0 128.050659 124225.0 128.878494 12172.0 130.066315 815709.0 136.189255 4283.0 144.045303 5282.0 146.060989 29442.0 150.873856 3283.0 154.947784 18726.0 172.040451 28815.0 173.072098 813945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118517 PEPMASS=329.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Benzyl-7-hydroxy-3-phenylcoumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C22H16O3/c23-17-11-12-18-19(13-15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)22(24)25-20(18)14-17/h1-12,14,23H,13H2 INCHIAUX=UDGDPGYTQSJHSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118517 SCANS=16082 53.039139 3454.0 55.018341 15866.0 60.528999 3326.0 65.038963 24329.0 66.732597 4014.0 67.054527 4333.0 68.997482 53934.0 81.442268 3006.0 87.950607 3234.0 91.054337 881143.0 95.049133 13751.0 98.984077 69410.0 101.07299 3070.0 103.054733 4388.0 105.033409 95743.0 110.915802 3602.0 111.760269 3155.0 115.054489 5011.0 123.044006 121739.0 137.023163 27494.0 141.07019 6319.0 151.053558 3322.0 152.06192 166929.0 153.069717 128151.0 155.084991 14412.0 163.60379 3147.0 165.069733 198304.0 166.077393 73079.0 167.085403 1166056.0 169.064926 6670.0 176.061569 34963.0 177.069748 363715.0 178.077576 314584.0 179.085464 147023.0 181.064621 362107.0 183.08017 41939.0 189.069672 28787.0 190.077103 25174.0 191.064941 5547.0 191.085327 435068.0 192.093307 76832.0 194.07254 122933.0 195.080292 1145832.0 197.059891 6946.0 199.074234 3939.0 202.076752 6026.0 205.063492 119432.0 205.096222 4013.0 206.072891 15032.0 207.080231 622708.0 210.067184 54002.0 215.083969 4293.0 216.092712 6790.0 217.101547 8027.0 218.072388 3364.0 220.088043 4301.0 222.065125 10418.0 223.075089 1158964.0 225.054886 4308.0 229.100174 4499.0 231.117249 5275.0 233.058914 4799.0 234.066483 16023.0 237.053696 3911.0 240.092361 5624.0 241.10144 4807.0 250.062119 13814.0 251.069916 340650.0 253.102295 4261.0 255.115036 4755.0 265.100983 7498.0 268.087402 6422.0 269.095032 4235.0 283.111389 13071.0 285.090363 5449.0 286.098969 26051.0 301.121002 4711.0 329.116638 3774874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118518 PEPMASS=327.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Benzyl-7-hydroxy-3-phenylcoumarin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C22H16O3/c23-17-11-12-18-19(13-15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)22(24)25-20(18)14-17/h1-12,14,23H,13H2 INCHIAUX=UDGDPGYTQSJHSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118518 SCANS=16083 50.600182 14845.0 57.486691 14961.0 65.002853 33728.0 79.564583 16542.0 80.026337 24517.0 91.018768 1526520.0 104.69796 17756.0 107.013527 18843.0 108.021301 129538.0 115.054893 32038.0 117.034538 1161974.0 117.044182 38281.0 135.008698 2006292.0 136.016418 23266.0 136.212845 17429.0 139.054428 60052.0 141.034531 32146.0 141.070374 22863.0 152.062912 78292.0 153.019379 491810.0 153.070908 185949.0 161.344467 16272.0 165.070923 3778913.0 167.050278 168448.0 171.081955 254170.0 180.058029 946247.0 181.065933 1412329.0 191.086731 1538233.0 206.073288 87951.0 208.053146 9435353.0 208.273773 19747.0 208.846634 35509.0 209.060928 30808826.0 235.039963 606360.0 241.102768 21420.0 242.987274 21700.0 243.080994 20431.0 249.054123 139465.0 250.065384 31479.0 255.117233 122226.0 257.096405 154614.0 259.111786 135052.0 269.095032 22721.0 271.114563 23999.0 281.096741 175619.0 282.103516 143162.0 283.0784 34703.0 283.112793 707537.0 284.084686 34813.0 285.092133 275982.0 299.1073 373082.0 325.08493 27031.0 326.093506 34946.0 327.102814 47542152.0 328.655365 21354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118519 PEPMASS=351.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Benzyl-7-hydroxy-3-phenylcoumarin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C22H16O3/c23-17-11-12-18-19(13-15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)22(24)25-20(18)14-17/h1-12,14,23H,13H2 INCHIAUX=UDGDPGYTQSJHSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118519 SCANS=16084 53.038971 3648.0 67.907059 2445.0 70.545662 2475.0 79.054527 5974.0 80.057823 2534.0 94.041092 2792.0 96.180923 2639.0 107.04969 2665.0 113.823738 3056.0 122.035973 3412.0 123.038879 4313.0 124.051872 61738.0 124.644157 2882.0 125.055107 40982.0 126.032028 3170.0 139.075134 35082.0 140.078766 28147.0 156.073334 4385.0 165.054504 145603.0 166.057785 172993.0 183.933929 2301.0 183.97551 27265.0 184.979538 25138.0 184.995255 2468.0 186.028198 2908.0 212.972443 3494.0 247.265671 2605.0 349.914001 3101.0 351.042023 217283.0 351.097961 1315997.0 369.106842 3624.0 392.124298 44729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118520 PEPMASS=655.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Benzyl-7-hydroxy-3-phenylcoumarin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccccc1 INCHI=InChI=1S/C22H16O3/c23-17-11-12-18-19(13-15-7-3-1-4-8-15)21(16-9-5-2-6-10-16)22(24)25-20(18)14-17/h1-12,14,23H,13H2 INCHIAUX=UDGDPGYTQSJHSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118520 SCANS=16085 59.469051 2759.0 74.939743 3129.0 86.846497 3136.0 91.01902 3474.0 102.076813 3095.0 104.298279 3039.0 128.077927 3289.0 135.009323 6105.0 165.071274 17630.0 181.06633 3831.0 185.415192 3521.0 191.086288 4559.0 208.053131 41719.0 209.060837 184579.0 209.938721 4627.0 241.230789 4118.0 259.868927 3347.0 259.966705 2823.0 327.102692 431800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118521 PEPMASS=239.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-bromoindol-3-yl)ethylamine, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2ccc(Br)cc12 INCHI=InChI=1S/C10H11BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2 INCHIAUX=CGHUQJRRADEHTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118521 SCANS=16086 54.187481 2933.0 54.477249 3365.0 89.038727 6230.0 90.046463 7374.0 92.400887 4180.0 104.306252 5140.0 110.796913 3962.0 115.054024 75808.0 116.062073 180672.0 117.057327 197665.0 124.883453 3887.0 128.049423 6411.0 130.065094 23920.0 131.073242 57463.0 141.057007 4590.0 142.065186 189912.0 143.073029 12056272.0 146.059998 14235.0 175.062729 256635.0 194.628021 3637.0 195.975616 5837.0 206.255646 4583.0 209.991058 71712.0 220.959839 4150.0 220.983795 24039.0 221.991272 12603266.0 222.85878 4652.0 239.017624 198627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118522 PEPMASS=237.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-bromoindol-3-yl)ethylamine, chloride CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2ccc(Br)cc12 INCHI=InChI=1S/C10H11BrN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2 INCHIAUX=CGHUQJRRADEHTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118522 SCANS=16087 54.902431 2349.0 60.55162 2133.0 64.20266 2065.0 74.940033 2148.0 75.632317 1940.0 78.918671 174548.0 82.417419 2527.0 92.39769 2674.0 103.920067 4755.0 107.133797 2158.0 116.034042 2109.0 118.857452 2278.0 123.946777 2594.0 147.942535 2817.0 209.03389 2373.0 237.003571 144976.0 274.404785 2369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118523 PEPMASS=342.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-N-(4-chlorophenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)Nc3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C19H20ClN3O/c1-12-3-8-18-17(11-12)16(13(2)22-18)9-10-21-19(24)23-15-6-4-14(20)5-7-15/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,24) INCHIAUX=WRCKFJVCWRAFLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118523 SCANS=16088 54.232639 3414.0 56.99115 3679.0 80.049782 4118.0 82.395012 4934.0 91.054398 28038.0 91.595329 3402.0 93.051018 6061.0 93.057426 114090.0 104.276711 3695.0 105.069901 14476.0 115.054207 4653.0 116.062424 5373.0 118.644043 3325.0 125.26416 3649.0 126.01049 5064.0 128.026199 747783.0 128.061829 13677.0 129.069641 27103.0 130.023148 4842.0 130.065201 37129.0 130.075958 5509.0 131.073044 83004.0 131.085449 132436.0 143.07341 10239.0 143.085754 28672.0 144.080826 267933.0 145.087585 35827.0 145.101135 60229.0 146.096313 19720.0 153.069763 4589.0 154.005203 4433.0 154.064102 12414.0 155.072617 38350.0 155.085648 53657.0 156.08075 156059.0 157.088684 2933978.0 158.095993 37636.0 159.099716 14481.0 160.111786 22678.0 170.096466 257630.0 171.104187 52174.0 172.112091 8911664.0 172.697128 4990.0 187.123016 73012.0 189.138138 22294.0 197.047791 44322.0 197.106552 4896.0 198.091278 23658.0 209.258011 12126.0 213.102142 15515.0 215.11792 2285753.0 253.463837 4531.0 342.137909 108605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118524 PEPMASS=386.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-N-(4-chlorophenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)Nc3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C19H20ClN3O/c1-12-3-8-18-17(11-12)16(13(2)22-18)9-10-21-19(24)23-15-6-4-14(20)5-7-15/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,24) INCHIAUX=WRCKFJVCWRAFLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118524 SCANS=16089 51.273109 2470.0 51.479889 2447.0 55.18829 2160.0 55.534069 2079.0 57.569248 2309.0 58.2024 2314.0 108.965446 2807.0 112.985672 3722.0 118.798798 2437.0 126.011726 753560.0 165.635681 2313.0 187.124176 1692984.0 209.607864 5273.0 213.103333 176522.0 340.122162 487154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118525 PEPMASS=364.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-N-(4-chlorophenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)Nc3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C19H20ClN3O/c1-12-3-8-18-17(11-12)16(13(2)22-18)9-10-21-19(24)23-15-6-4-14(20)5-7-15/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,24) INCHIAUX=WRCKFJVCWRAFLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118525 SCANS=16090 56.339699 3045.0 56.99902 2479.0 60.427559 2377.0 118.647148 3442.0 127.037956 2786.0 132.246536 2342.0 139.427216 2622.0 173.107697 3026.0 186.115784 2990.0 211.120239 4903.0 266.956177 3170.0 364.118652 1966563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118526 PEPMASS=340.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{[2-(2,5-dimethylindol-3-yl)ethyl]amino}-N-(4-chlorophenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)Nc3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C19H20ClN3O/c1-12-3-8-18-17(11-12)16(13(2)22-18)9-10-21-19(24)23-15-6-4-14(20)5-7-15/h3-8,11,22H,9-10H2,1-2H3,(H2,21,23,24) INCHIAUX=WRCKFJVCWRAFLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118526 SCANS=16091 73.961807 2998.0 79.232803 2427.0 82.40535 2880.0 84.273232 2688.0 97.978577 3012.0 98.979141 2922.0 126.011772 1597973.0 144.082138 3614.0 158.097351 25002.0 170.001328 4705.0 187.124207 3032207.0 189.079437 3809.0 213.1035 113829.0 340.123138 38176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118527 PEPMASS=314.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-1,3-diphenylhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C21H15NO2/c23-20-17-13-7-8-14-18(17)22(16-11-5-2-6-12-16)21(24)19(20)15-9-3-1-4-10-15/h1-14,23H INCHIAUX=YWEIHGYPWBJOHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118527 SCANS=16092 53.039261 3150.0 58.404621 2720.0 66.732483 3173.0 84.959846 5733.0 89.038559 12518.0 91.054283 13265.0 104.270363 4185.0 105.033539 25984.0 117.033669 11604.0 120.044601 6051.0 129.270248 2758.0 129.929474 2674.0 133.744049 2732.0 145.028229 16912.0 155.726105 2409.0 161.446701 2453.0 165.069855 135609.0 167.072464 15960.0 167.086411 4079.0 168.080795 12003.0 169.408127 2375.0 180.080688 127705.0 191.073105 10054.0 192.080566 63812.0 193.064575 6252.0 195.067657 12586.0 196.075607 859041.0 208.075455 51534.0 219.067886 9628.0 220.075577 309025.0 236.071915 10012.0 238.086884 22874.0 240.294891 2782.0 241.10083 4511.0 253.408325 2817.0 256.113678 3278.0 258.127289 3414.0 267.103516 58776.0 268.111267 40880.0 278.095459 4785.0 285.115387 5203.0 286.121826 14330.0 295.097412 2923.0 296.106445 64835.0 313.106781 2909.0 314.117065 2112965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118528 PEPMASS=312.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-hydroxy-1,3-diphenylhydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C21H15NO2/c23-20-17-13-7-8-14-18(17)22(16-11-5-2-6-12-16)21(24)19(20)15-9-3-1-4-10-15/h1-14,23H INCHIAUX=YWEIHGYPWBJOHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118528 SCANS=16093 59.276489 2284.0 65.039299 10561.0 83.794258 2481.0 89.483566 2553.0 92.386414 2374.0 93.034599 40082.0 93.430649 2220.0 96.097847 2544.0 96.132133 2447.0 117.034668 362856.0 147.774551 2798.0 152.733902 2459.0 161.153534 2614.0 165.070786 4311.0 170.040985 2542.0 175.959991 2825.0 192.082031 53421.0 218.061661 14630.0 232.864502 2465.0 236.071579 63679.0 253.090439 2674.0 266.097473 111294.0 268.113281 179536.0 312.103271 1218805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118529 PEPMASS=336.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-1,3-diphenylhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccccc2)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C21H15NO2/c23-20-17-13-7-8-14-18(17)22(16-11-5-2-6-12-16)21(24)19(20)15-9-3-1-4-10-15/h1-14,23H INCHIAUX=YWEIHGYPWBJOHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118529 SCANS=16094 63.49144 2415.0 73.22171 2186.0 81.07029 4118.0 84.959686 2811.0 87.130661 2865.0 92.874268 2658.0 117.385361 2345.0 123.116241 4581.0 136.193527 2838.0 157.949554 2797.0 176.843338 2596.0 202.106308 2695.0 228.176163 2425.0 294.52948 2887.0 303.530029 2443.0 312.252136 3036.0 336.098938 1100281.0 340.31842 2497.0 354.110291 5631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118530 PEPMASS=283.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-(4-methoxyphenyl)-7-methylchromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(C)ccc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O4/c1-10-3-8-13-14(9-10)21-17(16(19)15(13)18)11-4-6-12(20-2)7-5-11/h3-9,19H,1-2H3 INCHIAUX=HRLZMYLZXBEKDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118530 SCANS=16095 53.038929 5628.0 65.038757 5797.0 77.060951 2450.0 79.054123 12363.0 88.35878 2458.0 91.054428 36414.0 93.069557 2715.0 103.0532 3681.0 104.987129 2866.0 105.03315 3139.0 106.040916 12817.0 107.049217 26242.0 107.056252 3201.0 109.064331 11281.0 119.04895 167715.0 119.058838 5644.0 121.064537 105113.0 125.059357 3887.0 134.036194 5531.0 135.043777 397848.0 147.043808 94399.0 149.05986 5268.0 152.046494 21366.0 155.414871 2799.0 156.093674 2654.0 163.038361 3408.0 165.054184 24868.0 165.069412 9970.0 166.077301 6688.0 167.084564 6511.0 169.064713 14453.0 178.077179 3848.0 181.064102 11207.0 183.07991 17679.0 184.087784 23801.0 194.071548 12402.0 195.080078 48226.0 196.087494 6072.0 197.059509 31093.0 199.111771 4232.0 209.09584 29031.0 211.074982 102460.0 211.239014 3805.0 212.082657 272736.0 222.066956 5579.0 223.074966 22704.0 224.081833 6384.0 225.055115 6591.0 227.104996 19177.0 233.901505 2950.0 237.089233 3065.0 239.069534 37434.0 240.077362 442914.0 250.063583 4228.0 251.069672 71654.0 254.092972 18087.0 265.084229 11855.0 267.064484 31122.0 268.072144 245078.0 282.084137 3914.0 283.095703 2247256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118531 PEPMASS=324.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dichlorophenyl)(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(Cl)cc(Cl)c2)cc1OC INCHI=InChI=1S/C15H13Cl2NO3/c1-20-13-4-3-9(5-14(13)21-2)15(19)18-12-7-10(16)6-11(17)8-12/h3-8H,1-2H3,(H,18,19) INCHIAUX=HALSRJIYUZLPOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118531 SCANS=16096 60.361729 2325.0 60.55468 2749.0 60.78186 2356.0 61.987801 5817.0 67.018463 16646.0 68.997971 10311.0 69.03437 41513.0 79.018646 3495.0 81.034081 13619.0 82.399307 2981.0 85.028992 3833.0 87.053467 3529.0 88.356583 2493.0 92.379494 2455.0 93.03479 24601.0 95.008781 2220.0 95.013924 36265.0 97.029533 20243.0 104.014038 12646.0 104.288696 2591.0 105.022034 302520.0 107.013893 120143.0 121.029694 40606.0 123.008492 15333.0 125.023956 4894.0 144.826843 2549.0 144.961655 24033.0 149.011414 11813.0 157.976868 3070.0 159.972305 28493.0 185.952515 28899.0 215.428986 3181.0 221.988052 4877.0 236.988159 24529.0 244.016663 17488.0 248.976196 3994.0 249.983765 20587.0 265.976837 10293.0 272.014282 4812.0 277.97818 48807.0 278.009949 4370.0 279.993744 157541.0 291.991913 3660.0 292.965332 37030.0 293.973145 511431.0 305.009674 14223.0 305.404266 2503.0 305.97345 19019.0 307.988739 349896.0 308.996521 131495.0 324.02005 1123957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118532 PEPMASS=326.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dichlorophenyl)(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(Cl)cc(Cl)c2)cc1OC INCHI=InChI=1S/C15H13Cl2NO3/c1-20-13-4-3-9(5-14(13)21-2)15(19)18-12-7-10(16)6-11(17)8-12/h3-8H,1-2H3,(H,18,19) INCHIAUX=HALSRJIYUZLPOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118532 SCANS=16097 50.015751 4812.0 51.023548 12569.0 53.039139 44186.0 55.01836 7683.0 55.055 3447.0 65.039139 34010.0 66.046867 53905.0 67.054703 7447.0 68.025932 4617.0 68.99752 52204.0 69.033981 22660.0 73.952217 3679.0 74.145203 3127.0 74.973213 3237.0 75.044296 5287.0 77.038986 20057.0 79.018349 21909.0 79.054558 294135.0 80.026154 4792.0 81.033798 32927.0 81.070129 62897.0 82.041573 27673.0 83.049477 14901.0 84.984306 4520.0 91.054459 22174.0 92.026077 14686.0 93.033882 6263.0 94.041473 143280.0 95.012802 6112.0 95.04921 26612.0 96.057564 3412.0 97.028252 6381.0 98.036331 54698.0 104.281013 4248.0 105.033691 33219.0 105.044357 6354.0 107.04911 63485.0 108.057083 20080.0 109.02845 153326.0 109.064819 184556.0 110.036461 3549.0 111.00766 60204.0 113.059967 13995.0 121.028877 29002.0 122.036247 216325.0 123.04454 3238.0 124.051941 915832.0 125.059998 8364.0 126.031128 181544.0 132.961166 5406.0 135.044083 7577.0 137.023575 16800.0 137.059875 19978.0 139.075348 819757.0 141.05426 40989.0 141.072983 3951.0 153.055237 4750.0 154.026123 20154.0 155.070206 194558.0 159.971527 114368.0 164.508102 4523.0 165.054626 8596105.0 165.604156 4458.0 167.404984 3552.0 169.628738 3779.0 177.982269 7110.0 178.649872 3378.0 180.100769 3630.0 185.40271 4133.0 187.966156 61930.0 200.997299 5547.0 220.660339 3211.0 285.148621 3619.0 326.034119 3065330.0 351.704498 3717.0 389.09845 3965.0 425.489044 3783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118533 PEPMASS=359.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dichlorophenyl)(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cc(Cl)cc(Cl)c2)cc1OC INCHI=InChI=1S/C15H13Cl2NO3/c1-20-13-4-3-9(5-14(13)21-2)15(19)18-12-7-10(16)6-11(17)8-12/h3-8H,1-2H3,(H,18,19) INCHIAUX=HALSRJIYUZLPOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118533 SCANS=16098 51.338619 2491.0 54.586151 2322.0 54.589291 2628.0 56.723289 2358.0 60.54097 2602.0 66.69371 2473.0 67.018547 3980.0 69.034157 3283.0 69.042442 2506.0 82.40213 2811.0 92.37838 2497.0 93.034264 3401.0 94.7248 2544.0 95.013657 5413.0 97.029587 4972.0 104.014023 2866.0 105.02198 63884.0 107.013817 40290.0 118.656792 2887.0 121.029266 10411.0 144.96167 5161.0 149.012009 3144.0 159.973099 3819.0 163.292007 2518.0 185.951813 5453.0 209.162628 5403.0 236.988495 4137.0 244.016922 2903.0 261.941162 2859.0 277.97757 20654.0 279.993591 97308.0 292.965729 16517.0 293.973236 402836.0 305.011505 19142.0 305.972595 5859.0 307.9888 245572.0 308.996765 76549.0 324.020111 843826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118534 PEPMASS=192.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Nitrocinnamic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+ INCHIAUX=WWXMVRYHLZMQIG-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118534 SCANS=16099 50.003151 7070.0 61.987911 46826.0 65.003021 4069.0 65.039139 21648.0 65.99826 6638.0 67.018547 30329.0 73.298973 3299.0 76.019028 23247.0 78.034729 16000.0 82.040581 3679.0 89.039543 58416.0 90.034821 244528.0 91.018738 64785.0 91.568817 3728.0 92.050507 32161.0 93.034523 227295.0 93.041298 7490.0 95.013741 23630.0 95.050003 15217.0 102.034767 18259.0 105.022034 596026.0 108.021523 34427.0 117.03463 432542.0 118.0299 246794.0 118.040237 5253.0 119.517647 3516.0 120.045532 34684.0 121.029541 645302.0 123.007858 4563.0 131.037827 50854.0 133.029617 14800.0 134.037384 255273.0 138.020096 7324.0 146.02507 5764.0 147.032745 102881.0 148.040497 993046.0 149.024445 32894.0 164.03569 28769.0 166.051056 443686.0 189.067062 17551.0 192.030548 2205648.0 193.856918 4223.0 209.624969 6381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118535 PEPMASS=385.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Nitrocinnamic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+ INCHIAUX=WWXMVRYHLZMQIG-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118535 SCANS=16100 60.406891 2178.0 65.653343 2494.0 68.995064 3529.0 81.020287 2502.0 90.034592 2787.0 93.034279 3243.0 100.419312 2014.0 104.29837 2962.0 105.022186 16800.0 105.028992 2353.0 112.985428 20672.0 117.034508 9501.0 118.669243 2661.0 121.029419 21223.0 134.037231 4685.0 148.040009 21572.0 166.050934 18634.0 180.972305 3180.0 192.030365 510843.0 248.96022 4447.0 265.867615 2902.0 332.385651 2684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118536 PEPMASS=613.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1563295 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c([O-])c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C.[Na+] INCHI=InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26?,28+,31?,33-,34+;/m1./s1 INCHIAUX=RDHDUYAKDYQPEW-SUNJJJOWSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118536 SCANS=16101 54.40871 4640.0 55.054428 18278.0 57.033581 27335.0 62.53471 3842.0 65.135773 3913.0 65.223839 3949.0 66.740837 4236.0 67.054443 28472.0 69.069794 24844.0 71.049004 4829.0 79.053864 6892.0 81.069481 25783.0 83.048897 24776.0 83.085167 8908.0 93.069839 31637.0 95.085602 104357.0 97.064651 5716.0 97.100594 5355.0 105.069489 6225.0 107.084717 25590.0 109.100449 24373.0 113.09552 23740.0 117.873619 4578.0 119.084969 5003.0 121.100563 27186.0 123.11692 6208.0 133.100571 8976.0 135.11647 6448.0 136.209045 4797.0 138.885147 4029.0 141.090683 5726.0 151.111954 5933.0 159.116928 5117.0 163.148041 4750.0 177.125031 5789.0 179.142807 14492.0 205.119156 28098.0 212.017075 4617.0 219.174881 4008.0 221.150909 27850.0 233.151382 7352.0 241.083527 7489.0 251.125397 7388.0 259.093903 9534.0 259.165833 24136.0 261.182281 41394.0 263.161316 185058.0 277.177856 5252.0 301.214111 6313.0 303.155975 16646.0 303.193237 7125.0 317.208099 24116.0 323.161377 19312.0 359.254852 356080.0 362.944702 4805.0 377.26535 3407893.0 397.267639 6307.0 399.242554 7295.0 399.293854 8240.0 413.301208 19879.0 431.31131 6517.0 435.246033 7484.0 461.264832 67820.0 463.244476 211973.0 473.302277 16712.0 479.270569 12408.0 481.253326 40973.0 531.340759 5846.0 551.375122 6366.0 559.339661 103747.0 569.381836 8719.0 577.347961 148916.0 577.448181 5590.0 595.359497 1065868.0 609.452209 6419.0 613.369995 9910446.0 617.317993 9497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118537 PEPMASS=1225.73 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1563295 CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c([O-])c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C.[Na+] INCHI=InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26?,28+,31?,33-,34+;/m1./s1 INCHIAUX=RDHDUYAKDYQPEW-SUNJJJOWSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118537 SCANS=16102 93.069923 72767.0 95.085587 162882.0 99.044357 9353.0 107.084953 36706.0 109.101028 22515.0 111.080032 15948.0 113.095383 50301.0 118.655998 10852.0 121.100433 55526.0 123.116577 12291.0 133.100632 16679.0 135.116531 11401.0 141.090195 17343.0 150.064209 9883.0 159.115967 9656.0 161.055557 10837.0 161.132004 12692.0 177.124405 18293.0 179.099274 8959.0 179.142288 45266.0 183.04213 9153.0 205.119354 63015.0 207.721756 44446.0 221.151123 23500.0 233.151627 15650.0 241.083298 40245.0 252.112823 13366.0 259.09375 72663.0 259.166992 72914.0 261.151398 17883.0 261.181702 200427.0 263.161377 620714.0 275.163635 17957.0 277.175812 40735.0 281.074493 14729.0 289.138519 11517.0 301.176697 17794.0 301.213104 39081.0 303.155914 71727.0 303.191254 32761.0 315.231567 16647.0 317.211639 72339.0 319.224304 17388.0 323.159393 82073.0 329.206696 19889.0 341.172394 41671.0 347.218628 58350.0 359.254974 1601923.0 365.228027 16324.0 371.256042 13498.0 375.250671 108252.0 375.528198 10537.0 377.265503 10253576.0 378.268097 60622.0 383.249756 12847.0 399.238617 97208.0 399.29361 51058.0 405.259705 12407.0 413.30191 95156.0 421.240845 11038.0 431.311737 48986.0 435.250214 51659.0 437.266266 45029.0 445.230621 15933.0 461.265045 428208.0 463.244568 1187065.0 473.304382 108165.0 479.275116 138878.0 481.25412 416466.0 487.947754 10374.0 515.34906 13051.0 517.324951 15669.0 531.344177 56627.0 533.359253 41171.0 541.323608 21531.0 559.338989 1056627.0 569.382324 20237.0 577.349548 407972.0 595.359558 755577.0 609.418091 12972.0 613.370239 32866342.0 614.370911 252250.0 635.351135 244202.0 754.160034 11846.0 805.472412 11534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118538 PEPMASS=657.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1563295 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c([O-])c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C.[Na+] INCHI=InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26?,28+,31?,33-,34+;/m1./s1 INCHIAUX=RDHDUYAKDYQPEW-SUNJJJOWSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118538 SCANS=16103 64.255676 2731.0 78.875557 2709.0 80.777252 2702.0 99.081444 13971.0 104.290207 5363.0 121.065483 49924.0 121.073334 2778.0 153.128571 3633.0 168.351715 3108.0 173.097015 74796.0 184.751648 3109.0 189.092178 19625.0 191.107178 27783.0 206.783508 2781.0 235.097321 46088.0 575.716003 3993.0 589.374695 193134.0 600.055664 3164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118539 PEPMASS=647.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1563295 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c([O-])c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C.[Na+] INCHI=InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26?,28+,31?,33-,34+;/m1./s1 INCHIAUX=RDHDUYAKDYQPEW-SUNJJJOWSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118539 SCANS=16104 59.85556 2875.0 82.405693 3408.0 83.660492 2728.0 92.386353 3806.0 99.081306 5968.0 104.296303 3593.0 121.06575 40923.0 138.119797 3065.0 173.096893 56060.0 179.251221 2992.0 189.092285 18468.0 191.107605 22387.0 235.096786 49772.0 353.217255 3451.0 589.374939 112061.0 647.333191 38695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118540 PEPMASS=322.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4S)-6-chloro-4-(ethoxycarbonyl)-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinol ine-9-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Nc2c(Cl)ccc(C(=O)O)c2C2C=CCC12 INCHI=InChI=1S/C16H16ClNO4/c1-2-22-16(21)13-9-5-3-4-8(9)12-10(15(19)20)6-7-11(17)14(12)18-13/h3-4,6-9,13,18H,2,5H2,1H3,(H,19,20) INCHIAUX=DXRRYTCUQOXXIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118540 SCANS=16105 63.654308 3017.0 67.054443 3296.0 73.273598 3215.0 79.05442 3102.0 83.748093 2712.0 92.493294 3834.0 95.049294 5668.0 98.999191 6825.0 100.08033 3797.0 100.087624 3246.0 105.033318 5648.0 115.054268 3840.0 123.044128 4046.0 130.524277 2993.0 137.134933 3379.0 141.057587 3984.0 142.065262 7171.0 142.077774 4604.0 143.072891 5559.0 145.562286 3282.0 154.065216 62783.0 154.989639 19047.0 164.026154 18389.0 166.005661 14857.0 166.064957 43584.0 167.072906 412043.0 168.080734 211278.0 169.088562 209530.0 170.059677 24657.0 171.06781 20393.0 176.025543 28502.0 177.057831 7985.0 178.0056 4959.0 178.04155 15621.0 180.022095 5084.0 182.000244 809735.0 182.82489 3365.0 184.016678 25094.0 184.075317 7963.0 186.090744 28402.0 188.025833 62108.0 189.034073 13447.0 190.041809 3702.0 191.013275 25278.0 192.020599 33209.0 194.037643 7033.0 194.059998 26988.0 195.067307 51592.0 196.075806 6674.0 197.083511 19654.0 198.054367 4026.0 199.063126 24035.0 201.033676 65903.0 202.041687 259264.0 203.049286 61390.0 204.022156 295220.0 204.057205 716326.0 205.029037 20489.0 206.001038 11220.0 206.036575 300649.0 208.015686 64899.0 210.148315 3646.0 212.026413 5723.0 212.070419 68388.0 213.078384 37146.0 214.041534 4732.0 216.021866 45830.0 216.066238 6795.0 217.02858 26554.0 218.036499 40237.0 219.008514 7302.0 220.016312 5487.0 220.052139 17757.0 221.023407 29412.0 224.011154 12685.0 228.00383 6331.0 228.02446 5558.0 230.036514 1346264.0 231.044037 20498.0 232.051758 34628.0 233.024094 7596.0 234.031281 145736.0 238.026993 4946.0 246.029846 25373.0 247.039474 4414.0 248.047089 4869147.0 249.057373 4600.0 250.062119 22422.0 252.00473 22762.0 256.036865 300475.0 258.031311 118010.0 276.042175 23747.0 276.077698 5476.0 280.033813 6208.0 294.052307 19100.0 294.088531 27043.0 304.041626 4551.0 304.072968 265321.0 322.083771 500437.0 329.932831 3633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118541 PEPMASS=320.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4S)-6-chloro-4-(ethoxycarbonyl)-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinol ine-9-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Nc2c(Cl)ccc(C(=O)O)c2C2C=CCC12 INCHI=InChI=1S/C16H16ClNO4/c1-2-22-16(21)13-9-5-3-4-8(9)12-10(15(19)20)6-7-11(17)14(12)18-13/h3-4,6-9,13,18H,2,5H2,1H3,(H,19,20) INCHIAUX=DXRRYTCUQOXXIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118541 SCANS=16106 73.594482 2307.0 89.973747 2321.0 91.553093 2089.0 95.695282 2200.0 104.330498 2255.0 136.243637 2381.0 158.032593 2674.0 166.066116 45895.0 176.026382 4192.0 187.019485 2755.0 194.059998 2926.0 200.027161 296905.0 202.042892 177634.0 204.057755 3113.0 215.015366 3237.0 216.022217 22547.0 218.037598 21181.0 230.037827 37514.0 234.033875 3574.0 234.834137 2980.0 244.016663 22929.0 248.048294 241244.0 254.083344 4214.0 262.02713 3461.0 274.063904 17405.0 276.07901 37179.0 290.057983 8976.0 320.069244 527810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118542 PEPMASS=641.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4S)-6-chloro-4-(ethoxycarbonyl)-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinol ine-9-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Nc2c(Cl)ccc(C(=O)O)c2C2C=CCC12 INCHI=InChI=1S/C16H16ClNO4/c1-2-22-16(21)13-9-5-3-4-8(9)12-10(15(19)20)6-7-11(17)14(12)18-13/h3-4,6-9,13,18H,2,5H2,1H3,(H,19,20) INCHIAUX=DXRRYTCUQOXXIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118542 SCANS=16107 79.159897 2751.0 126.011749 2802.0 155.484924 3231.0 166.06633 16391.0 194.061493 3039.0 200.027344 134995.0 202.042877 84270.0 202.0625 5236.0 230.037521 14699.0 248.048355 75107.0 276.080505 4512.0 320.069275 397349.0 416.40802 2864.0 436.772522 2970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118543 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-aminochromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C9H7NO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,10H2 INCHIAUX=ZOJAINJCZSVZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118543 SCANS=16108 56.965191 14215.0 57.93536 16722.0 58.94305 29260.0 63.023609 15604.0 65.038887 32094.0 68.013474 484263.0 68.017532 21474.0 72.836403 15619.0 73.483887 13682.0 76.300583 16774.0 79.054489 1323813.0 80.050018 24268.0 80.164047 13454.0 82.396294 17541.0 84.945763 15697.0 84.959953 202575.0 89.038719 179056.0 91.054314 720033.0 91.450523 15862.0 92.049423 65401.0 92.379097 16411.0 95.049156 201110.0 96.044243 25890.0 104.285057 15751.0 105.033478 173854.0 106.065063 19317832.0 107.049019 85428.0 114.956131 119987.0 115.963608 62283.0 116.049294 356204.0 116.971848 225964.0 117.033112 129953.0 117.057243 236033.0 117.97908 28362.0 118.064987 943999.0 118.658913 17055.0 119.048973 21897.0 120.044151 34844.0 126.793549 13783.0 132.966843 33901.0 133.052185 28264.0 134.059937 14316870.0 136.212479 16442.0 144.044159 254793.0 145.028488 69407.0 148.962265 18411.0 161.047241 88216.0 162.054764 33310360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118544 PEPMASS=184.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-aminochromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc2oc(=O)ccc2c1 INCHI=InChI=1S/C9H7NO2/c10-7-2-3-8-6(5-7)1-4-9(11)12-8/h1-5H,10H2 INCHIAUX=ZOJAINJCZSVZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118544 SCANS=16109 51.57608 1994.0 51.628601 1833.0 55.163849 2314.0 55.93499 3271.0 56.942478 2473.0 59.53252 1700.0 60.554169 2025.0 72.937508 11791.0 73.937637 2136.0 90.9478 7629.0 113.963509 9407.0 114.964706 3256.0 165.5755 2029.0 183.911789 2485.0 184.037018 29227.0 184.076004 2469.0 201.922501 2480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118545 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O4/c1-13-16(17-12-15(25-2)6-7-18(17)23-13)9-10-22-21(24)14-5-8-19(26-3)20(11-14)27-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=FFTINBDACAAKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118545 SCANS=16110 50.015499 7829.0 51.023338 22874.0 53.03904 43606.0 55.01828 8958.0 65.03894 56661.0 66.042923 6127.0 66.04673 135715.0 67.018181 5634.0 67.054512 8998.0 68.025864 8972.0 68.997398 64381.0 69.033867 45834.0 75.044037 5022.0 77.038803 39072.0 78.92691 3461.0 78.965187 3401.0 79.017921 27491.0 79.054443 496785.0 80.025421 4366.0 81.033699 47901.0 81.070053 109640.0 81.890839 4040.0 82.041298 37112.0 83.049187 19121.0 85.028351 8372.0 91.054138 44297.0 92.02536 31259.0 92.369652 4716.0 94.041313 289940.0 95.012589 21345.0 95.049133 61995.0 97.02816 14885.0 97.898323 3577.0 98.036186 79129.0 99.043716 6032.0 105.0336 54361.0 105.04438 24822.0 107.012733 21244.0 107.048943 52285.0 109.028297 144666.0 109.064621 285367.0 110.035843 16078.0 111.007637 69376.0 111.043556 4667.0 115.054047 4204.0 121.028107 59386.0 122.036057 400649.0 126.030937 233336.0 129.069534 16105.0 130.064926 17814.0 131.072861 4346.0 131.084686 5191.0 132.056351 6897.0 135.044006 8017.0 137.022705 24568.0 137.05957 22647.0 139.074387 4317.0 141.054306 72635.0 143.073532 29744.0 144.080399 31480.0 145.088364 101469.0 147.067276 5125.0 147.080261 7574.0 154.02562 42500.0 155.070007 339344.0 156.080902 45446.0 157.08844 169675.0 158.059753 73463.0 158.095932 50403.0 160.075836 13049.0 161.082703 6721.0 161.096771 5305.0 162.090012 4711.0 165.054352 9625115.0 166.058167 13550.0 167.059067 5092.0 172.075516 35547.0 173.083206 882314.0 176.107025 6010.0 186.091263 8080.0 187.09938 11977.0 188.106613 3685008.0 199.062485 12992.0 208.096237 68073.0 213.1017 6291.0 214.086212 8763.0 231.110809 35580.0 318.111115 8069.0 334.142517 16822.0 351.169006 8202.0 352.152893 150335.0 369.179871 546970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118546 PEPMASS=391.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O4/c1-13-16(17-12-15(25-2)6-7-18(17)23-13)9-10-22-21(24)14-5-8-19(26-3)20(11-14)27-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=FFTINBDACAAKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118546 SCANS=16111 54.145969 2312.0 71.085762 3109.0 71.129982 2591.0 83.642807 2296.0 107.139763 2517.0 136.203476 3332.0 148.526337 2889.0 149.023178 16492.0 151.809372 2548.0 163.17334 2647.0 181.720444 2713.0 207.551529 2647.0 224.546982 2808.0 266.957581 2971.0 327.040283 3023.0 376.140442 10385.0 391.161987 2848990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118547 PEPMASS=367.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O4/c1-13-16(17-12-15(25-2)6-7-18(17)23-13)9-10-22-21(24)14-5-8-19(26-3)20(11-14)27-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=FFTINBDACAAKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118547 SCANS=16112 52.74144 2634.0 53.035759 2660.0 57.98661 2608.0 67.018692 3039.0 73.959831 2380.0 82.40593 3126.0 85.390617 2479.0 89.160027 2286.0 94.322906 3051.0 107.461853 2502.0 120.045502 4337.0 121.029282 3103.0 123.008926 11433.0 129.028687 2605.0 144.045395 74157.0 145.053085 31598.0 146.060852 3684.0 148.791733 2748.0 151.027115 4303.0 158.061066 364098.0 159.032043 4775.0 159.06871 22953.0 161.048294 5812.0 162.055786 3184.0 163.027496 30528.0 164.035217 20996.0 165.04306 2798.0 171.069641 6286.0 173.048218 40083.0 174.055893 47107.0 174.95256 2402.0 178.050568 43334.0 180.066605 281091.0 181.965393 2836.0 184.166992 2505.0 186.056702 3943.0 188.035477 18243.0 190.051468 3495.0 191.059067 4005.0 212.334061 2630.0 220.656158 3204.0 277.085876 2869.0 278.103394 2797.0 352.09201 4999.0 352.143066 258653.0 367.166779 1557048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118548 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O4/c1-13-16(17-12-15(25-2)6-7-18(17)23-13)9-10-22-21(24)14-5-8-19(26-3)20(11-14)27-4/h5-8,11-12,23H,9-10H2,1-4H3,(H,22,24) INCHIAUX=FFTINBDACAAKDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118548 SCANS=16113 58.13715 2287.0 75.101723 2232.0 77.926933 2383.0 82.399261 2915.0 90.184113 2554.0 90.914886 2290.0 92.378098 2594.0 116.360947 2301.0 118.65506 2496.0 123.422913 2224.0 130.050385 2822.0 144.04509 3910.0 145.053284 3347.0 158.061096 35214.0 164.035751 3200.0 173.048767 4322.0 178.050659 4840.0 180.066498 27997.0 188.034698 2779.0 311.965027 2547.0 312.031738 2599.0 352.142975 5320.0 367.166534 326110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118549 PEPMASS=474.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(2-butoxyphenyl)-7-(3-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazoli no[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccccc1-n1c(-c2cccc(OC)c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 INCHI=InChI=1S/C26H27N5O4/c1-5-6-14-35-21-13-8-7-12-19(21)31-20(17-10-9-11-18(15-17)34-4)16-30-22-23(27-25(30)31)28(2)26(33)29(3)24(22)32/h7-13,15-16H,5-6,14H2,1-4H3 INCHIAUX=CKRZGCPROGECTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118549 SCANS=16114 53.002548 7444.0 53.03894 3523.0 57.070419 56892.0 64.489113 3429.0 65.038834 6792.0 67.05423 5590.0 68.049538 3449.0 69.045059 5627.0 79.054581 4165.0 82.040024 5184.0 91.054451 54279.0 97.039711 3996.0 104.04882 3714.0 104.304489 4181.0 106.040672 4531.0 107.048309 8377.0 108.080643 14895.0 111.04409 6725.0 114.004509 3733.0 117.056824 5948.0 118.064697 18567.0 119.55188 3274.0 120.044647 42285.0 120.080688 5058.0 121.064743 193841.0 132.04451 42047.0 132.05542 6259.0 133.041885 4759.0 133.052246 34732.0 133.064713 16879.0 134.047058 38791.0 134.059464 26878.0 135.055038 21509.0 136.050415 4497.0 145.052155 5788.0 146.059845 48912.0 146.517303 4014.0 147.054855 32543.0 147.06778 28649.0 148.075119 17419.0 152.04538 7633.0 156.068344 3800.0 158.04718 5198.0 158.059906 20568.0 158.096344 6560.0 159.054871 5382.0 159.098907 6293.0 160.026352 6449.0 160.075806 32907.0 161.034164 7357.0 161.095993 51180.0 162.054535 5197.0 162.099609 7705.0 163.102081 5027.0 170.072098 6812.0 171.054871 8926.0 172.062332 6418.0 173.056229 4613.0 173.070358 28215.0 174.065857 21206.0 176.070358 7677.0 179.117493 17620.0 180.079605 6761.0 181.06514 6888.0 182.071991 4371.0 183.067719 22601.0 184.049286 17399.0 184.065125 4124.0 185.071518 31463.0 186.065887 47719.0 187.086441 5512.0 189.089417 22521.0 193.07132 15623.0 196.07489 17657.0 198.065369 37728.0 199.071396 63200.0 200.081329 19595.0 206.08432 4981.0 207.067612 20891.0 208.076218 5191.0 210.066849 22452.0 210.091019 32817.0 211.061539 34267.0 211.098984 5060.0 212.080338 14554.0 212.105011 3639.0 213.069641 4086.0 213.090332 26407.0 214.097214 26188.0 214.120453 4987.0 221.07016 5242.0 222.078735 23849.0 223.062332 21291.0 223.098846 4605.0 224.082962 17385.0 225.076569 76521.0 226.061966 5269.0 226.085602 127922.0 234.077774 6366.0 235.086761 4414.0 236.072403 4162.0 237.076904 4725.0 237.101624 13764.0 238.086044 150586.0 239.069901 4571.0 239.093491 110538.0 240.099686 71419.0 242.0923 8831.0 247.085754 14595.0 248.080276 27830.0 249.061249 4226.0 249.088623 100616.0 250.071213 72467.0 250.100983 6086.0 251.080627 28060.0 253.072098 41327.0 255.088181 4309.0 259.081573 19257.0 260.080994 64137.0 261.092407 4429.0 262.070526 5593.0 262.098267 9042.0 263.079346 14872.0 263.106598 14621.0 264.08316 36737.0 264.115326 85385.0 265.096771 328595.0 267.086304 8022.0 268.095551 87815.0 272.089264 5144.0 273.085236 9673.0 273.113861 17112.0 274.098114 51951.0 275.078613 31245.0 276.077087 19818.0 276.113068 14807.0 277.09201 132696.0 278.09198 7999.0 279.11377 7780.0 282.096497 8888.0 282.126495 4331.0 283.08255 22837.0 284.091675 18184.0 286.09494 5214.0 288.078827 4962.0 288.112732 20181.0 289.107788 17646.0 290.088287 49363.0 291.101562 23492.0 292.107666 612595.0 296.127747 8218.0 299.112701 33106.0 300.101105 19233.0 301.108643 263348.0 302.090271 54454.0 303.091797 7159.0 303.126617 6132.0 304.107422 42773.0 305.11673 7227.0 306.084137 4339.0 306.12323 115306.0 308.077667 8585.0 310.092834 71751.0 311.09906 20717.0 314.090454 4042.0 314.128906 17761.0 315.086517 4984.0 315.124176 114606.0 316.108063 25143.0 317.102692 172288.0 317.141296 8031.0 318.113403 58655.0 320.100098 5561.0 320.137726 15983.0 324.10968 7662.0 325.116516 32092.0 329.102509 31696.0 329.148041 9559.0 330.086334 22457.0 331.122406 107156.0 332.103058 40416.0 333.134155 891228.0 334.14978 6530.0 343.117889 49225.0 344.102722 35091.0 345.096252 57843.0 346.10553 259186.0 347.15097 8162.0 348.170807 126802.0 357.122803 4309.0 359.11261 106973.0 360.120911 55826.0 361.128937 492008.0 374.123596 17261.0 375.134827 6406.0 385.117065 16790.0 386.124603 45529.0 388.13974 6679.0 389.197723 75024.0 400.139679 38324.0 401.161682 8751.0 402.11911 32176.0 402.171692 5005.0 403.127014 22520.0 416.135651 61615.0 417.132935 35964.0 417.194305 83978.0 418.15094 218136.0 459.188812 4403.0 474.213165 4858364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118550 PEPMASS=947.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(2-butoxyphenyl)-7-(3-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazoli no[1,2-h]purine-2,4-dione CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccccc1-n1c(-c2cccc(OC)c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 INCHI=InChI=1S/C26H27N5O4/c1-5-6-14-35-21-13-8-7-12-19(21)31-20(17-10-9-11-18(15-17)34-4)16-30-22-23(27-25(30)31)28(2)26(33)29(3)24(22)32/h7-13,15-16H,5-6,14H2,1-4H3 INCHIAUX=CKRZGCPROGECTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118550 SCANS=16115 70.689568 5199.0 80.209259 4859.0 91.054237 11607.0 93.091057 5280.0 105.069633 4802.0 108.080887 9027.0 118.065277 6722.0 118.666817 4714.0 120.044197 11197.0 121.064796 83097.0 132.044174 18503.0 133.052322 10689.0 133.064285 5370.0 134.04747 20166.0 134.059311 9931.0 135.055618 6287.0 146.059723 24945.0 147.054794 25539.0 147.068039 24366.0 158.060257 6990.0 160.075562 19818.0 173.070892 7064.0 174.065857 9701.0 184.050201 6033.0 186.06636 34710.0 189.089523 6947.0 193.071182 10758.0 198.065628 5459.0 199.073395 29711.0 200.081192 7044.0 210.090866 11312.0 211.062012 8581.0 214.097092 11491.0 215.670807 5025.0 216.50351 4775.0 223.062317 7002.0 224.083572 8983.0 225.077148 28972.0 226.085663 80240.0 229.849915 4853.0 238.08551 88619.0 239.093201 73223.0 240.101135 36837.0 242.092575 7382.0 248.081177 7051.0 249.08815 41907.0 250.07338 32140.0 250.09967 7238.0 251.079453 8183.0 252.094696 5129.0 253.071945 9665.0 260.082764 34269.0 262.071136 7582.0 262.099457 8340.0 263.107239 5516.0 264.08847 18278.0 264.116241 47379.0 265.096893 175381.0 268.094818 50134.0 274.098419 10793.0 276.114349 6731.0 277.093414 93110.0 283.082703 9558.0 290.090515 7835.0 292.107727 380639.0 299.113373 26923.0 300.076599 5488.0 301.108673 120976.0 302.093201 26943.0 303.093658 8061.0 304.107849 25822.0 305.116028 9052.0 306.123566 67428.0 310.093292 58057.0 314.12912 10697.0 315.124268 52744.0 316.106903 6461.0 317.103088 70258.0 317.139221 7045.0 318.111298 38235.0 324.109131 10522.0 325.116913 39705.0 329.147644 5458.0 330.084045 8777.0 331.121979 52656.0 332.099091 13212.0 333.134308 653009.0 334.142944 9367.0 343.119659 22538.0 344.101624 20865.0 345.095795 20677.0 345.138336 8044.0 346.105469 150101.0 347.150391 7073.0 348.170319 129753.0 359.115082 51166.0 360.121613 47672.0 361.128937 537321.0 386.125916 31068.0 389.195709 111315.0 400.140533 33449.0 402.115143 10623.0 402.167816 8446.0 403.126404 29478.0 416.134491 43154.0 417.140594 50016.0 417.192688 146099.0 418.087006 11503.0 418.150513 334107.0 474.213287 3676171.0 531.634766 5220.0 570.704529 5221.0 663.724609 6034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118551 PEPMASS=216.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3 INCHI=InChI=1S/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16) INCHIAUX=OWQQDAGRTDUORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118551 SCANS=16116 55.054779 7033.0 67.054901 5061.0 69.246147 2565.0 73.957314 3375.0 79.054359 5750.0 90.385101 3326.0 91.048424 3824.0 91.05442 79943.0 92.900192 5002.0 93.057083 4828.0 103.054001 4782.0 106.057617 4271.0 106.065079 74284.0 117.057266 13017.0 117.069344 6992.0 118.064957 54243.0 128.050293 3182.0 128.06163 5409.0 129.057602 3513.0 129.069809 14196.0 130.06514 2774613.0 131.062592 5286.0 131.072952 87203.0 133.929688 12676.0 138.325165 2778.0 142.064896 5491.0 143.072983 198413.0 143.084991 12171.0 144.080734 345354.0 145.052002 6804.0 145.089111 3833.0 145.100983 18664.0 146.060074 34313.0 146.096542 30541.0 150.055038 4343.0 151.938965 19870.0 153.069473 4598.0 155.072357 13503.0 155.085693 18043.0 156.081055 21076.0 157.052399 26611.0 157.088623 58302.0 168.080917 36363.0 169.088623 5639.0 170.060501 4575.0 170.096344 131419.0 171.104263 124839.0 172.111969 2889109.0 174.054962 172599.0 174.091125 105775.0 175.062485 15501.0 180.080521 17164.0 184.075729 11110.0 185.083405 281841.0 185.404663 3213.0 187.061874 21827.0 188.066498 70619.0 188.106873 166616.0 198.091232 666639.0 201.076004 4069.0 202.085052 4345.0 214.08551 12900.0 216.101776 3014152.0 220.642624 3217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118552 PEPMASS=198.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3 INCHI=InChI=1S/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16) INCHIAUX=OWQQDAGRTDUORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118552 SCANS=16117 53.93948 5368.0 59.721451 2252.0 61.87532 2479.0 74.931313 18267.0 78.18161 2297.0 84.334793 2686.0 85.0513 2602.0 91.054382 22684.0 92.369308 3443.0 104.27681 3426.0 108.044098 5070.0 115.054497 3853.0 115.957138 3272.0 117.057457 12530.0 118.056091 4191.0 118.06514 86973.0 118.644737 2701.0 126.955231 17596.0 128.061981 5562.0 129.070053 13507.0 130.065247 6400.0 132.044342 5050.0 133.520447 3129.0 133.949814 5475.0 136.076981 2703.0 136.200562 3358.0 142.065063 14398.0 143.085602 12489.0 144.965637 6294.0 145.052017 52468.0 145.088287 3492.0 146.060028 165339.0 146.096313 252567.0 151.960709 5677.0 153.069595 4406.0 154.065659 8877.0 154.543182 2820.0 155.072922 23161.0 156.08075 10564.0 156.96611 3089.0 157.051758 13978.0 158.060013 4045.0 158.095688 5736.0 160.074814 5134.0 168.080658 43168.0 169.088379 11019.0 170.060074 11531.0 170.096039 37815.0 173.083252 15807.0 174.055313 33667.0 174.091293 369318.0 174.984436 5005.0 175.063309 4958.0 180.0793 4512.0 184.075394 15575.0 185.064743 4571.0 185.083405 138124.0 188.106812 546514.0 198.091202 2696107.0 201.079193 22141.0 211.12207 4825.0 216.102097 32406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118553 PEPMASS=214.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3 INCHI=InChI=1S/C13H13NO2/c15-13(16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2,(H,15,16) INCHIAUX=OWQQDAGRTDUORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118553 SCANS=16118 57.084099 2064.0 66.741241 2107.0 71.763222 2069.0 73.468628 1907.0 92.37632 2393.0 104.281723 2234.0 104.28981 2367.0 126.974129 2258.0 142.066147 44529.0 146.962921 1936.0 170.097595 312391.0 198.994537 19426.0 214.018494 12590.0 214.087372 216932.0 315.672943 2226.0 338.978638 2393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118554 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c(O)c1 INCHI=InChI=1S/C19H18O7/c1-23-10-4-5-11(13(20)8-10)14(21)9-16-12-6-7-15(24-2)18(25-3)17(12)19(22)26-16/h4-8,16,20H,9H2,1-3H3 INCHIAUX=VZXVPSRSNZPPQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118554 SCANS=16119 51.58564 22227.0 52.031422 25522.0 55.018459 42649.0 56.255131 23390.0 65.039062 721454.0 66.741783 31007.0 67.054688 388943.0 68.997459 96221.0 71.53196 23120.0 79.018272 28330.0 79.054558 52635.0 80.026123 39285.0 91.054543 27432.0 95.049278 5872265.0 103.054337 32369.0 105.070129 175655.0 107.048897 38305.0 108.020561 834579.0 109.029213 37911.0 110.036278 150110.0 115.054802 36340.0 119.013527 31976.0 121.029343 22295.0 121.039551 28998.0 123.044113 933575.0 133.065201 191606.0 135.043945 112965.0 136.01622 209986.0 137.0233 52343.0 141.055038 106178.0 146.036789 49478.0 147.044174 47917.0 148.051865 51990.0 150.018707 32643.0 150.031387 32088.0 150.559387 55027.0 151.038971 90863856.0 151.521225 56535.0 161.059433 117921.0 163.039322 258614.0 163.076065 56241.0 176.045731 202984.0 191.070221 2868643.0 193.049484 1789491.0 193.069839 31541.0 271.096436 26237.0 279.064728 92149.0 299.091339 142618.0 323.090424 420093.0 341.101257 1394963.0 355.188721 25807.0 359.110809 112351.0 361.356171 27545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118555 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c(O)c1 INCHI=InChI=1S/C19H18O7/c1-23-10-4-5-11(13(20)8-10)14(21)9-16-12-6-7-15(24-2)18(25-3)17(12)19(22)26-16/h4-8,16,20H,9H2,1-3H3 INCHIAUX=VZXVPSRSNZPPQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118555 SCANS=16120 53.458599 2408.0 53.538609 2899.0 55.224789 2348.0 55.320099 2270.0 63.56076 2702.0 82.407768 3644.0 92.995407 18452.0 104.996033 2856.0 108.021744 14909.0 116.995934 3128.0 119.050011 12060.0 132.021957 4144.0 133.0298 18530.0 135.008621 10320.0 136.226395 3089.0 147.044922 21779.0 154.99234 2594.0 157.985504 2573.0 160.016922 5281.0 161.023987 6215.0 170.987549 11114.0 175.039749 3761.0 184.053238 3430.0 185.056519 2760.0 195.046051 5096.0 196.053497 15179.0 204.98941 16761.0 208.053711 4159.0 209.061081 3642.0 211.039993 26135.0 211.520828 3283.0 212.047913 30317.0 220.985962 2960.0 223.040634 10121.0 224.048096 159988.0 224.860672 5137.0 226.027466 5678.0 227.071854 12215.0 236.047989 5324.0 237.057037 3946.0 238.064209 4875.0 239.035583 32195.0 239.071243 35774.0 240.043137 232721.0 241.050888 13708.0 242.986313 20281.0 251.035812 8250.0 251.071625 22401.0 252.043152 58340.0 253.051834 46724.0 253.082565 5755.0 254.058594 19013.0 255.066605 87479.0 265.050995 25652.0 266.056732 3678.0 266.987854 28657.0 267.029846 28016.0 267.066864 10095.0 268.038055 425392.0 269.082245 5693.0 270.980713 5722.0 279.06604 3985.0 281.047028 4894.0 281.081268 3580.0 282.053528 100835.0 283.061401 421778.0 287.029327 2727.0 292.983765 29935.0 297.077057 67877.0 298.084839 45332.0 313.108521 909470.0 316.981903 28461.0 336.981171 15970.0 356.985962 5467.0 357.231659 3226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118556 PEPMASS=381.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c(O)c1 INCHI=InChI=1S/C19H18O7/c1-23-10-4-5-11(13(20)8-10)14(21)9-16-12-6-7-15(24-2)18(25-3)17(12)19(22)26-16/h4-8,16,20H,9H2,1-3H3 INCHIAUX=VZXVPSRSNZPPQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118556 SCANS=16121 60.772541 11084.0 82.397827 10825.0 92.37899 9956.0 112.818367 10048.0 126.983887 9577.0 132.031342 9636.0 144.144821 9595.0 151.039093 40649.0 173.02063 22174.0 210.402267 15367.0 215.029251 13395.0 231.063507 14705.0 366.072021 49055.0 381.094269 17360114.0 399.102814 19522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118557 PEPMASS=403.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(2-hydroxy-4-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c(O)c1 INCHI=InChI=1S/C19H18O7/c1-23-10-4-5-11(13(20)8-10)14(21)9-16-12-6-7-15(24-2)18(25-3)17(12)19(22)26-16/h4-8,16,20H,9H2,1-3H3 INCHIAUX=VZXVPSRSNZPPQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118557 SCANS=16122 58.76915 2633.0 61.98798 1891016.0 88.587143 2232.0 92.388359 2899.0 92.995537 3573.0 104.39753 2557.0 130.641541 2565.0 239.209808 2625.0 266.986237 5603.0 278.987366 12500.0 281.37085 2929.0 298.992432 3791.0 402.98761 6426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118558 PEPMASS=187.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=azelaic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118558 SCANS=16123 53.73542 203529.0 57.034088 3044940.0 59.014801 196068.0 61.198429 201930.0 62.977772 192257.0 69.034538 229538.0 71.050346 259208.0 83.050323 341060.0 95.050507 263720.0 97.06591 10834395.0 123.081589 4793015.0 125.097267 64778044.0 136.197556 236449.0 143.107727 1454817.0 152.425537 213324.0 157.958328 225106.0 169.087082 1232974.0 187.097656 34485420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118559 PEPMASS=171.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=azelaic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118559 SCANS=16124 53.002869 10355.0 53.039249 122392.0 55.018559 252738.0 55.054981 2825507.0 57.034302 17738.0 57.070782 11435.0 59.049999 79498.0 59.052711 9106.0 60.525589 8976.0 63.63306 8805.0 67.054916 326083.0 69.034157 195865.0 69.070557 434329.0 72.045097 122182.0 73.937767 11000.0 79.054863 495712.0 81.070518 494299.0 83.049744 144885.0 83.086128 1267791.0 85.065308 12573.0 87.044724 22624.0 88.953072 48452.0 89.071449 83957.0 91.054749 91260.0 93.070572 80272.0 95.086143 18981.0 97.007973 40605.0 97.101646 1519930.0 101.060219 11698.0 101.096512 41866.0 105.070312 40737.0 107.085854 332823.0 111.080879 21033.0 117.070618 9390.0 125.09623 425510.0 133.064987 10882.0 135.08046 34461.0 136.184875 14684.0 148.018097 12092.0 171.099579 20783.0 171.149689 84304.0 194.367386 8908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118560 PEPMASS=189.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=azelaic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118560 SCANS=16125 53.482639 9741.0 55.01862 9494.0 55.054981 257992.0 56.938568 8390.0 58.863201 9117.0 66.730927 10718.0 67.055008 22476.0 69.034317 15506.0 69.070686 39011.0 79.054832 57746.0 81.070488 58605.0 83.086197 158662.0 93.070877 13077.0 97.101547 236421.0 103.833473 9796.0 104.265251 12043.0 107.085579 71511.0 125.096283 210593.0 135.080597 13343.0 189.112274 115732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118561 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-6-hydroxy-4-methylcoumarin CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC INCHI=InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3 INCHIAUX=XVUGUSLJPOBMDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118561 SCANS=16126 50.17392 4262.0 55.018181 18798.0 55.934669 4211.0 65.038849 8248.0 66.74836 3534.0 67.054352 4163.0 73.95874 4154.0 75.044243 4344.0 79.054314 18124.0 80.062202 3491.0 81.069847 6505.0 91.054207 161919.0 95.049004 29047.0 103.054283 32952.0 105.06971 36296.0 107.048927 332425.0 108.056808 8066.0 109.028343 6507.0 109.064697 14013.0 115.054092 21865.0 117.069557 6867.0 119.048973 332364.0 120.056381 5979.0 121.028122 17686.0 121.064636 39154.0 123.043854 77198.0 124.051552 16113.0 130.040939 4844.0 131.048996 77528.0 132.056808 5409.0 133.064484 54551.0 134.035995 19141.0 135.043625 28893.0 135.079819 17959.0 136.051773 47483.0 136.224304 4091.0 137.022461 6670.0 137.059525 68416.0 138.067291 145104.0 139.075027 15517.0 141.069733 6396.0 143.049393 5336.0 143.084656 4238.0 145.06424 24816.0 146.036392 6055.0 147.043808 381454.0 148.051376 103939.0 149.023193 17057.0 149.059326 7566.0 151.039276 3459.0 151.075073 115125.0 152.061829 5954.0 153.069763 22072.0 155.085403 6763.0 157.063889 4407.0 158.071869 5492.0 160.051437 98541.0 161.022888 3432.0 161.059479 60401.0 162.068039 4710.0 163.03891 68721.0 163.074905 138170.0 165.054108 28774.0 165.06958 70401.0 166.077011 16071.0 167.084961 42707.0 168.057114 5544.0 169.064743 13402.0 171.080246 14578.0 175.038788 16151.0 175.075043 144137.0 176.046387 24322.0 176.082794 26184.0 177.05423 7166.0 177.069183 7242.0 178.077698 16393.0 179.085571 37341.0 181.064453 94947.0 182.07222 67285.0 183.079895 57408.0 184.051697 6232.0 185.060104 7872.0 189.054199 21881.0 191.068878 12469.0 193.064178 28898.0 194.072571 56227.0 195.079956 124708.0 196.050766 4335.0 196.088043 23789.0 197.060333 29761.0 197.095322 130818.0 198.067444 5649.0 199.075058 86584.0 205.064987 6790.0 206.072647 6172.0 207.080154 62433.0 208.087326 14793.0 209.05928 110413.0 209.095947 18189.0 210.067093 126730.0 210.102753 5318.0 211.07486 221339.0 212.082474 4968.0 213.054504 28854.0 213.090469 43168.0 214.096939 6742.0 218.07399 3999.0 221.059341 67618.0 222.067673 30761.0 223.074814 335291.0 224.045883 19181.0 224.082489 80436.0 225.054153 7818.0 225.090668 125230.0 226.062149 7316.0 226.070053 6049.0 226.098434 123111.0 227.069595 192398.0 227.107834 5972.0 234.066406 7361.0 235.075089 71197.0 236.084091 4946.0 237.054031 389933.0 237.08876 14136.0 238.062088 97631.0 238.097366 44884.0 239.069702 341632.0 239.104416 13907.0 240.078217 24743.0 240.881561 4620.0 241.085922 36164.0 242.092239 52546.0 250.062378 7553.0 251.069611 618753.0 252.077438 395638.0 253.050735 17797.0 253.084854 174679.0 254.093033 547074.0 255.064468 342623.0 257.08606 5288.0 257.116669 148221.0 263.068237 7978.0 265.048798 669731.0 266.056885 84821.0 267.064514 72845.0 267.099457 14640.0 268.037506 5265.0 269.080078 279909.0 270.087738 296702.0 279.064453 130791.0 280.072113 76050.0 281.079895 223389.0 282.05127 23891.0 282.087646 18471.0 283.059418 495924.0 285.112122 57996.0 297.07489 567329.0 298.082794 126909.0 311.676819 5505.0 313.10614 5433181.0 314.546356 5338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118562 PEPMASS=311.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-6-hydroxy-4-methylcoumarin CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC INCHI=InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3 INCHIAUX=XVUGUSLJPOBMDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118562 SCANS=16127 51.22559 2670.0 71.657829 2911.0 73.969772 3149.0 104.309181 3217.0 111.184677 3322.0 112.173889 3099.0 118.966263 7157.0 133.029465 42453.0 134.811737 3168.0 146.961243 124723.0 149.052628 3112.0 152.960739 2646.0 160.01738 19987.0 173.024002 25940.0 174.956177 149343.0 181.06601 3699.0 183.011902 19528.0 209.060898 49295.0 209.844391 6722.0 211.040649 6952.0 221.061005 11827.0 223.076889 12514.0 225.055878 87492.0 235.04007 6816.0 236.047165 5280.0 237.055923 117157.0 238.033752 4481.0 238.063461 109755.0 238.088776 5576.0 239.035248 5160.0 239.071091 14313.0 242.943466 17889.0 249.055511 43891.0 250.065109 11056.0 251.035645 12249.0 251.071854 24209.0 252.042801 27885.0 252.079224 34449.0 253.050781 577947.0 255.510239 2967.0 261.054504 4010.0 263.034393 20942.0 264.044189 25203.0 265.050629 96576.0 266.0224 77615.0 266.05835 153983.0 267.066284 255325.0 268.07428 192861.0 268.107208 5051.0 277.050323 86193.0 278.058594 55836.0 279.066376 184254.0 280.038239 56259.0 281.045685 1387874.0 294.053802 6813.0 295.061218 576038.0 296.068939 379887.0 304.939514 3529.0 311.092773 2236144.0 311.164825 57458.0 387.794739 3366.0 389.308167 3813.0 497.46225 3463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118563 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-6-hydroxy-4-methylcoumarin CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC INCHI=InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3 INCHIAUX=XVUGUSLJPOBMDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118563 SCANS=16128 54.703308 2263.0 58.281422 2164.0 73.966888 3419.0 87.756554 2372.0 136.234848 2626.0 136.414581 2424.0 141.862762 2525.0 210.023834 3466.0 216.983002 4983.0 260.465942 2749.0 298.404602 2429.0 335.088226 1916906.0 353.099823 30054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118564 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-6-hydroxy-4-methylcoumarin CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC INCHI=InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3 INCHIAUX=XVUGUSLJPOBMDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118564 SCANS=16129 54.78965 2497.0 57.80106 2291.0 62.647148 2079.0 67.88105 2557.0 73.973267 2526.0 81.009521 2220.0 85.394867 2205.0 92.406311 2189.0 98.607224 2055.0 104.314957 2599.0 118.684288 2374.0 133.029785 2747.0 154.993637 2475.0 177.395889 2113.0 222.492752 3052.0 225.056412 4495.0 237.056396 9386.0 238.064301 11799.0 249.054718 2922.0 252.081207 2534.0 253.050888 65730.0 265.051178 9802.0 266.025879 3590.0 266.059784 16163.0 267.066467 27055.0 268.073944 23416.0 277.05127 8574.0 279.067902 13220.0 280.037506 2771.0 281.010986 5079.0 281.045807 140456.0 295.061432 67452.0 296.069794 42925.0 311.092773 265225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118565 PEPMASS=339.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bavachinin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2 INCHI=InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 INCHIAUX=VOCGSQHKPZSIKB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118565 SCANS=16130 50.894218 2845.0 53.002602 14889.0 53.039139 2420.0 53.461578 3300.0 65.03894 4160.0 67.054527 11620.0 69.070259 365625.0 73.960571 3613.0 79.054222 4687.0 85.028702 3946.0 91.048203 5321.0 91.054367 126730.0 95.049118 21866.0 105.069733 5558.0 107.049149 49449.0 111.044113 3247.0 116.061867 11061.0 119.049156 298359.0 119.084846 3033.0 121.027908 9168.0 121.064362 10737.0 123.043999 24256.0 129.06987 4121.0 130.020859 2788.0 131.085587 19130.0 133.028198 5528.0 133.064438 3223.0 135.044418 2987.0 137.059998 2851.0 144.022049 3016.0 147.044006 478197.0 148.051743 4119.0 149.059219 13096.0 151.038925 175396.0 158.07048 3064.0 159.080078 4515.0 161.059555 44229.0 163.075348 11425.0 169.049393 11160.0 171.028717 3033.0 175.0755 4770.0 176.045975 5391.0 176.083481 3164.0 177.054504 40198.0 181.049362 4661.0 185.360504 2928.0 189.05423 11886.0 194.071899 3985.0 210.067307 6009.0 211.076294 3044.0 219.101364 419079.0 225.090958 26474.0 229.085754 3822.0 237.052475 2830.0 238.062088 3435.0 239.069321 3743.0 240.350479 2554.0 253.08551 10618.0 255.064178 10546.0 256.072845 18761.0 269.080994 18469.0 270.08783 16224.0 271.0961 87540.0 281.117157 3965.0 283.095825 55796.0 321.149139 3828.0 339.158569 1183767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118566 PEPMASS=337.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bavachinin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2 INCHI=InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 INCHIAUX=VOCGSQHKPZSIKB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118566 SCANS=16131 92.386887 2829.0 104.297928 2652.0 118.667648 3332.0 119.050163 564816.0 336.294037 2743.0 337.144592 140851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118567 PEPMASS=361.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bavachinin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2 INCHI=InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 INCHIAUX=VOCGSQHKPZSIKB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118567 SCANS=16132 56.177071 2416.0 57.01778 2600.0 92.379639 2850.0 101.203537 1986.0 118.660393 2592.0 135.894196 2246.0 136.21431 2677.0 139.647232 2359.0 153.150955 2475.0 361.140778 77450.0 361.234589 3819.0 379.151062 2946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118568 PEPMASS=383.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bavachinin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2 INCHI=InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1 INCHIAUX=VOCGSQHKPZSIKB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118568 SCANS=16133 56.661339 2372.0 60.543961 2147.0 60.77425 2331.0 71.880417 2357.0 82.408661 2244.0 92.387482 3110.0 101.224182 2339.0 119.050087 83265.0 119.059311 3920.0 147.044189 2481.0 262.023621 2270.0 268.190582 2458.0 311.090851 8474.0 325.106537 3441.0 383.151062 8734.0 403.872498 2808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118569 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056341 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O INCHI=InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8?,10?,13?,15-/m0/s1 INCHIAUX=XJHDMGJURBVLLE-KWCXHHIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118569 SCANS=16134 67.05468 10967.0 69.033859 33652.0 69.070343 5283.0 74.116638 2892.0 79.054466 30614.0 81.069946 5013.0 83.049568 10779.0 91.054176 51124.0 91.856453 2765.0 93.069946 11082.0 95.085632 4789.0 97.065102 11114.0 104.287422 3914.0 105.070007 53566.0 107.085274 19669.0 109.065117 4774.0 115.054237 15526.0 116.061897 3960.0 117.069794 76099.0 119.085739 14254.0 121.06459 10895.0 121.101303 15659.0 123.080513 12916.0 128.061844 10809.0 129.069733 27200.0 130.077972 33163.0 131.085449 71408.0 133.10112 11703.0 135.080368 393412.0 143.085388 23245.0 144.093155 4276.0 145.064926 13907.0 145.101181 700493.0 146.072235 12513.0 147.080444 6742.0 147.117615 5029.0 149.095947 67145.0 153.070206 21801.0 154.077576 4901.0 155.08548 252444.0 157.064743 6842.0 158.072571 533519.0 158.109131 12689.0 159.080414 111988.0 159.115601 5663.0 160.088593 25847.0 161.096039 67032.0 163.111633 6342.0 168.092712 4224.0 171.080536 22739.0 172.088089 64005.0 173.096085 3348503.0 174.103729 83628.0 175.07338 3371.0 175.111694 4463.0 177.091431 3134.0 182.957535 4080.0 183.090927 4793.0 183.116821 4940.0 186.103806 75357.0 187.111435 34620.0 189.091583 3048.0 191.069687 4624.0 191.106567 20474.0 191.143921 6709.0 196.087616 4928.0 201.127197 247546.0 211.11116 15032.0 219.137939 18600.0 229.122711 54084.0 246.968842 5219.0 247.132584 550296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118570 PEPMASS=229.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056341 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O INCHI=InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8?,10?,13?,15-/m0/s1 INCHIAUX=XJHDMGJURBVLLE-KWCXHHIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118570 SCANS=16135 56.965199 4506.0 69.033913 3186.0 70.953583 2363.0 79.02137 5241.0 79.054573 2670.0 81.317284 2242.0 91.054039 2463.0 104.291702 2871.0 117.069511 3699.0 119.085564 4546.0 129.069519 4730.0 130.07756 2555.0 131.085632 18383.0 135.081039 4760.0 141.070251 2448.0 142.077454 4733.0 143.08548 5305.0 145.064941 3025.0 145.101318 52387.0 153.070312 2690.0 155.085587 15686.0 157.100677 9470.0 158.07254 18948.0 158.109177 3710.0 159.08046 60940.0 159.116562 4621.0 160.088776 2622.0 168.09343 7763.0 171.080383 13169.0 172.088135 48531.0 173.096054 209908.0 173.132004 25107.0 181.063797 2775.0 183.117218 16432.0 186.103714 43564.0 187.111313 26383.0 193.101318 8122.0 196.088287 23010.0 197.247162 2696.0 201.127258 118375.0 211.111404 49578.0 214.09877 3759.0 229.122086 218169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118571 PEPMASS=327.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-ethyl-4H-pyrano[2,3-c]pyrazole-5-carbonitril e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)cc(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O3/c1-4-13-15-14(9-5-10(22-2)7-11(6-9)23-3)12(8-18)16(19)24-17(15)21-20-13/h5-7,14H,4,19H2,1-3H3,(H,20,21) INCHIAUX=GWVKOGFSVQRXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118571 SCANS=16136 56.049751 2656.0 59.340279 2449.0 71.060799 7008.0 75.044281 16721.0 77.097954 3008.0 77.51783 2570.0 85.02887 4771.0 85.039886 3402.0 91.054832 3499.0 95.060417 3634.0 97.039757 4366.0 98.059898 3579.0 98.984207 50002.0 104.273621 2950.0 110.034714 3590.0 113.071007 35773.0 121.064667 4588.0 123.055183 94333.0 125.071083 18122.0 133.052826 3125.0 137.059586 22236.0 138.066238 11523.0 139.075684 5977.0 139.291595 2955.0 142.065689 3512.0 145.052368 3311.0 145.064835 3497.0 148.05159 5526.0 151.075256 88471.0 157.039597 29973.0 160.076233 10292.0 161.045441 4795.0 161.071075 4168.0 164.069366 4234.0 164.082855 6660.0 170.04628 3810.0 170.060562 14849.0 171.053925 3259.0 171.067719 28134.0 172.062775 132806.0 172.078018 5295.0 173.046967 5068.0 174.090714 3924.0 174.991821 4963.0 175.075409 27662.0 176.07048 10399.0 181.052017 4752.0 184.076569 4099.0 185.070953 10646.0 186.09314 23881.0 187.085953 19499.0 188.070267 14575.0 189.074799 22313.0 189.093399 36594.0 190.086029 4624.0 191.070541 25040.0 192.065521 3892.0 196.075348 21387.0 197.033859 6076.0 197.070816 5067.0 199.062683 29598.0 199.086349 10613.0 200.056351 85487.0 201.063171 8404.0 201.10054 5056.0 202.086212 15247.0 203.080215 5336.0 204.115967 21463.0 206.081161 19116.0 209.070267 3565.0 211.0867 5232.0 214.086761 326740.0 215.0811 507090.0 216.065414 17976.0 216.086365 4621.0 216.103882 6041.0 217.085037 6313.0 218.069061 5614.0 225.966949 3076.0 226.060898 3509.0 227.081284 11982.0 229.07283 43950.0 229.097 29448.0 230.080887 53077.0 231.074753 4974.0 231.112671 165315.0 232.109955 35171.0 233.090424 21079.0 236.081558 4696.0 239.080719 3502.0 240.052292 5669.0 241.087173 2891.0 242.091461 32610.0 243.112534 5745.0 244.095566 101905.0 245.092529 6186.0 246.100464 29734.0 247.106308 5999.0 251.079315 3850.0 252.076187 18130.0 254.090775 6696.0 255.075821 24852.0 255.107483 7503.0 256.071442 6492.0 256.10675 6432.0 257.115082 4425.0 258.087463 3877.0 261.122986 463672.0 262.131042 86416.0 264.076569 16311.0 265.098083 3389.0 267.098602 4495.0 268.107727 23207.0 270.085785 14819.0 270.121735 3358.0 272.1026 31477.0 280.071014 10450.0 281.102661 5764.0 282.122803 3240.0 284.103455 4239.0 285.110443 30445.0 287.124878 24503.0 294.085785 4035.0 295.118805 12116.0 296.128021 4035.0 300.133606 218886.0 310.117828 62788.0 327.144592 1089639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118572 PEPMASS=349.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-ethyl-4H-pyrano[2,3-c]pyrazole-5-carbonitril e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)cc(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O3/c1-4-13-15-14(9-5-10(22-2)7-11(6-9)23-3)12(8-18)16(19)24-17(15)21-20-13/h5-7,14H,4,19H2,1-3H3,(H,20,21) INCHIAUX=GWVKOGFSVQRXCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118572 SCANS=16137 59.16507 2393.0 67.787193 2056.0 70.191582 2406.0 73.934273 2159.0 77.785492 2458.0 79.980972 1961.0 89.02652 2313.0 129.545593 2718.0 132.755188 2385.0 134.513611 2343.0 143.265198 2215.0 214.424728 2304.0 236.091431 2129.0 264.728241 2175.0 349.126251 228417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118573 PEPMASS=259.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methoxyphenyl)-2-phenylethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Cc2ccccc2)c(O)cc1O INCHI=InChI=1S/C15H14O4/c1-19-15-8-11(13(17)9-14(15)18)12(16)7-10-5-3-2-4-6-10/h2-6,8-9,17-18H,7H2,1H3 INCHIAUX=KHQBUXVQVFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118573 SCANS=16138 53.03915 4398.0 59.391819 3085.0 65.039001 22337.0 68.025864 3084.0 68.997467 14791.0 79.018173 3288.0 91.054321 1456145.0 96.020653 19412.0 105.033417 129562.0 107.012833 3656.0 111.043953 113567.0 119.049011 19602.0 125.023361 75432.0 125.06028 4717.0 126.031319 17214.0 138.030823 2905.0 139.038483 24882.0 140.046692 105683.0 149.023239 19547.0 152.010208 103237.0 152.061859 99631.0 153.055084 41948.0 153.069519 341335.0 166.09465 6056.0 167.033722 1204091.0 169.063721 5091.0 170.072311 15691.0 180.056564 34772.0 181.064575 232782.0 182.071747 4737.0 198.067261 34014.0 209.059448 1389393.0 210.067657 6300.0 213.090683 272545.0 224.035446 2579.0 226.061768 24668.0 227.068451 3000.0 241.085449 312048.0 259.096039 1401745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118574 PEPMASS=257.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methoxyphenyl)-2-phenylethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Cc2ccccc2)c(O)cc1O INCHI=InChI=1S/C15H14O4/c1-19-15-8-11(13(17)9-14(15)18)12(16)7-10-5-3-2-4-6-10/h2-6,8-9,17-18H,7H2,1H3 INCHIAUX=KHQBUXVQVFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118574 SCANS=16139 51.467701 2926.0 55.161289 2232.0 66.745819 2231.0 78.571854 2060.0 79.018494 2767.0 92.384003 2911.0 92.99556 16801.0 95.01371 20692.0 97.172234 3062.0 107.014191 6629.0 108.98999 2556.0 121.030098 2747.0 123.008636 551853.0 124.016518 5425.0 138.964905 2533.0 149.995651 14985.0 151.003143 22824.0 165.019348 3231.0 171.044403 16226.0 172.052963 2346.0 192.988297 4455.0 197.061432 16085.0 213.055222 25626.0 214.063232 73687.0 236.977844 8063.0 242.058136 361371.0 246.053253 9790.0 257.081696 473226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118575 PEPMASS=475.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-napht hylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C29H34N2O4/c1-2-35-26-18-21(13-14-25(26)32)28-23-11-5-6-15-29(23,34)16-17-31(28)19-27(33)30-24-12-7-9-20-8-3-4-10-22(20)24/h3-4,7-10,12-14,18,23,28,32,34H,2,5-6,11,15-17,19H2,1H3,(H,30,33) INCHIAUX=LIEPOPJIKJBLKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118575 SCANS=16140 55.054909 6554.0 56.04998 887638.0 60.044991 4292.0 65.038948 7862.0 67.054642 303746.0 68.049927 5600.0 69.070137 7617.0 69.169891 3650.0 74.916443 3394.0 79.054466 54151.0 80.049637 4364.0 81.070107 61895.0 83.085762 5905.0 84.044632 76276.0 91.054428 64068.0 93.070061 17844.0 95.049217 9212.0 95.085587 15445.0 96.080627 6119.0 103.054092 17724.0 104.049507 38449.0 105.070107 5811.0 107.049103 6021.0 107.085258 29739.0 108.080566 5803.0 109.101303 92117.0 110.059883 32618.0 111.044113 29546.0 111.227707 4394.0 115.054237 9514.0 117.069633 14670.0 119.085663 47804.0 121.06443 5282.0 123.044022 705862.0 123.080322 16866.0 127.054138 9012.0 128.062012 19147.0 129.069794 285013.0 131.04921 79225.0 131.835449 4198.0 132.044418 35301.0 134.096313 15433.0 135.10408 8316.0 136.112122 89883.0 136.226288 3762.0 137.05957 18793.0 139.074875 3960.0 141.069824 22336.0 143.04924 8473.0 143.073013 17986.0 143.084351 10516.0 144.080765 1442166.0 145.06517 24818.0 147.044174 8563.0 148.112289 8906.0 149.059677 59135.0 150.054703 21789.0 151.075333 578322.0 153.069763 18822.0 154.06517 9217.0 155.085587 15602.0 156.080765 4897537.0 157.064911 95290.0 157.101364 9482.0 161.059753 34189.0 165.091003 8883.0 167.072067 29009.0 168.08078 16356.0 169.064865 6834.0 169.101379 4528.0 170.096329 580847.0 171.080215 7610.0 171.116699 67022.0 173.059769 21337.0 175.07486 36401.0 177.090881 49022.0 178.049606 4619.0 178.086258 92411.0 181.102585 3812.0 182.059723 20903.0 182.096893 6071.0 183.091675 5649.0 183.116501 7572.0 184.075119 52113.0 185.0952 40901.0 189.089905 6592.0 192.080597 5560.0 195.091476 21816.0 197.095688 7913.0 199.112183 43553.0 201.10231 401290.0 203.106628 36799.0 211.111755 8538.0 212.143707 5232.0 213.102112 1105201.0 215.107788 4716.0 227.117676 1271746.0 229.122086 6179.0 230.1539 5237.0 240.13858 23902.0 243.137222 6972.0 244.132446 35537.0 245.153671 87289.0 256.134583 5000.0 257.154968 69518.0 258.148224 52513.0 262.180481 7158.0 266.817657 5170.0 272.163818 32081.0 276.157867 5773.0 286.17981 83085.0 304.189636 39731.0 307.180054 50411.0 337.190948 5144.0 349.153076 34389.0 457.247955 1416957.0 475.258484 2163823.0 498.354431 3874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118576 PEPMASS=519.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-napht hylacetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C29H34N2O4/c1-2-35-26-18-21(13-14-25(26)32)28-23-11-5-6-15-29(23,34)16-17-31(28)19-27(33)30-24-12-7-9-20-8-3-4-10-22(20)24/h3-4,7-10,12-14,18,23,28,32,34H,2,5-6,11,15-17,19H2,1H3,(H,30,33) INCHIAUX=LIEPOPJIKJBLKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118576 SCANS=16141 73.964249 3052.0 82.410431 2587.0 87.037956 2561.0 92.389709 3565.0 142.065994 30671.0 181.192322 2868.0 197.581131 2923.0 199.087875 206413.0 201.054291 2312.0 215.444168 2426.0 217.950409 2601.0 223.043411 2965.0 245.534485 3304.0 273.15036 6031.0 317.166565 5971.0 335.176331 10355.0 473.244507 87382.0 690.487183 2967.0 738.053223 3073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118577 PEPMASS=473.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-napht hylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C29H34N2O4/c1-2-35-26-18-21(13-14-25(26)32)28-23-11-5-6-15-29(23,34)16-17-31(28)19-27(33)30-24-12-7-9-20-8-3-4-10-22(20)24/h3-4,7-10,12-14,18,23,28,32,34H,2,5-6,11,15-17,19H2,1H3,(H,30,33) INCHIAUX=LIEPOPJIKJBLKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118577 SCANS=16142 62.520309 3576.0 65.471413 3669.0 82.412788 3790.0 104.30587 3545.0 108.021667 38675.0 109.02948 92641.0 118.673187 3306.0 123.081573 17981.0 135.045273 7816.0 137.060745 55388.0 142.06633 1497951.0 143.050583 4832.0 146.098053 4397.0 147.045639 15474.0 148.053101 25259.0 148.113403 94816.0 152.050812 5157.0 153.058914 7676.0 154.06633 15888.0 156.082138 6585.0 161.060471 33645.0 168.04599 15857.0 170.061905 4740.0 174.094467 3744.0 181.052811 25550.0 181.077423 12963.0 182.061554 24479.0 199.088013 4534775.0 200.880737 3863.0 211.088196 17054.0 214.051651 3112.0 225.103546 7600.0 233.118347 6878.0 244.110855 23355.0 245.118683 43157.0 260.129669 13453.0 273.149963 227360.0 274.146118 3929.0 317.166351 120743.0 335.17691 472926.0 473.245087 301257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118578 PEPMASS=497.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-N-napht hylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cccc3ccccc23)ccc1O INCHI=InChI=1S/C29H34N2O4/c1-2-35-26-18-21(13-14-25(26)32)28-23-11-5-6-15-29(23,34)16-17-31(28)19-27(33)30-24-12-7-9-20-8-3-4-10-22(20)24/h3-4,7-10,12-14,18,23,28,32,34H,2,5-6,11,15-17,19H2,1H3,(H,30,33) INCHIAUX=LIEPOPJIKJBLKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118578 SCANS=16143 50.09742 2454.0 52.918072 2804.0 64.800667 2800.0 68.00502 2517.0 82.411057 2814.0 96.860733 2836.0 98.084343 2606.0 113.940331 2698.0 129.084457 2467.0 136.879883 3053.0 246.615753 2450.0 270.023071 2786.0 497.240692 1444315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118579 PEPMASS=415.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-chloro-4-fluorophenyl)methyl]piperazinyl}methyl)-6-ethylchromen-2-on e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4Cl)CC3)c2c1 INCHI=InChI=1S/C23H24ClFN2O2/c1-2-16-3-6-22-20(11-16)18(12-23(28)29-22)15-27-9-7-26(8-10-27)14-17-4-5-19(25)13-21(17)24/h3-6,11-13H,2,7-10,14-15H2,1H3 INCHIAUX=ARPMFGAHUJJAJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118579 SCANS=16144 56.049992 138261.0 57.01395 4643.0 57.05772 17964.0 58.065632 38227.0 68.049843 20216.0 69.045036 5726.0 70.065498 29778.0 71.060699 18372.0 71.073311 5253.0 82.05278 5077.0 82.065102 7996.0 83.029358 40318.0 83.060631 1450546.0 84.037109 10720.0 84.068466 138689.0 85.076279 165434.0 90.564217 4065.0 91.054207 7232.0 92.024979 4094.0 97.044807 9562.0 97.07608 335509.0 99.091537 9500.0 103.054482 7002.0 107.02903 238623.0 108.036911 66425.0 116.990372 59662.0 117.069527 41070.0 118.485199 4807.0 118.622704 4915.0 118.639412 5315.0 121.064537 5569.0 122.998718 6545.0 125.015221 8072.0 129.069366 7063.0 131.08577 32734.0 133.064651 6482.0 135.044098 27693.0 136.046661 6602.0 136.056137 8582.0 136.088638 4978.0 136.807587 4474.0 140.026779 7972.0 141.070557 6729.0 142.563477 24832.0 143.005829 17819492.0 143.450775 26458.0 144.05661 8386.0 145.064407 18832.0 145.100983 30085.0 147.080429 4999.0 148.055984 8712.0 156.013443 7859.0 159.080261 175797.0 160.088409 4747.0 161.060425 7010.0 162.070129 9796.0 164.087448 5521.0 166.041 5929.0 168.057022 9695.0 169.088135 5768.0 171.042328 6218.0 171.080368 7353.0 172.033051 9952.0 173.058456 8529.0 173.096588 96710.0 174.091125 18343.0 175.075119 25403.0 177.115082 57878.0 180.057922 6093.0 184.031799 57990.0 186.048004 259548.0 186.066101 10477.0 186.09198 5256.0 187.076035 64745.0 188.065292 6797.0 188.083435 38683.0 188.104919 31890.0 189.092255 6430.0 193.113083 61687.0 200.070877 10208.0 200.107635 9462.0 201.090469 7977.0 201.113159 6073.0 202.087326 10227.0 202.122467 170091.0 207.067169 16949.0 208.076508 9611.0 210.090027 5804.0 214.084595 7974.0 216.101074 26864.0 217.10994 34495.0 219.082657 8003.0 226.086487 9870.0 227.074203 22285.0 228.1017 48027.0 229.110092 8870.0 229.134338 5898.0 230.117233 663245.0 240.101334 17334.0 242.116714 20822.0 243.148895 6270.0 254.114624 4468.0 271.143494 260130.0 272.15155 181142.0 297.884918 4818.0 301.078369 9619.0 370.426117 4726.0 395.152679 51407.0 412.96933 5530.0 415.157593 7584084.0 417.366241 7435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118580 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3',4'-Trimethoxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1OC INCHI=InChI=1S/C18H16O5/c1-20-14-9-8-11(10-15(14)21-2)17-18(22-3)16(19)12-6-4-5-7-13(12)23-17/h4-10H,1-3H3 INCHIAUX=BSKMLHOVEORMSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118580 SCANS=16145 55.018299 3967.0 65.038773 6491.0 65.395523 3512.0 73.942619 3716.0 91.054047 34585.0 103.053467 3232.0 105.033371 93153.0 107.048851 18153.0 110.415512 3399.0 113.625549 3712.0 119.049263 4464.0 121.028267 354039.0 131.048828 17703.0 133.028198 134867.0 135.043701 7949.0 140.451904 3837.0 143.086441 3547.0 147.043869 15602.0 149.023163 20314.0 149.05957 17367.0 151.038818 22116.0 151.0746 5367.0 152.061401 4531.0 153.069427 38219.0 155.08577 3533.0 156.893143 3613.0 157.064468 5346.0 161.023529 6894.0 162.031921 3972.0 162.299622 3300.0 163.038437 13485.0 165.054337 18961.0 165.069611 30407.0 169.064117 6278.0 171.079681 30105.0 177.054291 7424.0 178.061981 18308.0 181.064377 80561.0 182.070801 3633.0 183.079681 4887.0 184.050873 5965.0 185.059128 14297.0 187.0392 12422.0 197.058655 18045.0 199.075333 102442.0 209.059158 127685.0 210.066376 14452.0 211.040665 4955.0 211.07457 36869.0 212.046707 31571.0 213.053391 18178.0 215.033295 8097.0 221.058334 6322.0 223.038589 14470.0 223.075195 21699.0 224.083115 6136.0 225.053375 14039.0 226.06192 31078.0 227.069763 266131.0 235.07579 4607.0 237.054199 321391.0 238.062027 6524.0 239.069672 165104.0 240.04158 49241.0 241.049454 36081.0 241.087753 4132.0 251.033142 92770.0 251.069138 70522.0 252.041092 100134.0 252.077393 58765.0 253.049057 248691.0 254.057007 65695.0 255.064651 2397767.0 265.048859 83576.0 266.05719 4370.0 267.064362 324699.0 268.036377 64385.0 268.069702 6587.0 269.0448 32426.0 269.079498 193569.0 270.051575 48796.0 270.08783 80963.0 279.063263 29132.0 281.043671 30442.0 281.080109 21875.0 282.051361 100159.0 283.059448 1681937.0 284.067413 102121.0 297.075073 986884.0 298.082825 1741013.0 299.053864 4635.0 313.106171 4759213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118581 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3',4'-Trimethoxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1OC INCHI=InChI=1S/C18H16O5/c1-20-14-9-8-11(10-15(14)21-2)17-18(22-3)16(19)12-6-4-5-7-13(12)23-17/h4-10H,1-3H3 INCHIAUX=BSKMLHOVEORMSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118581 SCANS=16146 52.31115 1990.0 53.634499 2117.0 57.73727 2828.0 73.569008 2818.0 73.943611 2678.0 82.384811 3326.0 91.053902 2121.0 98.882156 2019.0 104.274353 2536.0 213.076828 2273.0 213.444016 2389.0 253.333221 2372.0 320.065735 25822.0 335.088257 546149.0 353.099579 4078.0 354.26416 2707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118582 PEPMASS=291.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-methyl-N-phenylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C(=O)CSc1nc(N)cc(O)n1)c1ccccc1 INCHI=InChI=1S/C13H14N4O2S/c1-17(9-5-3-2-4-6-9)12(19)8-20-13-15-10(14)7-11(18)16-13/h2-7H,8H2,1H3,(H3,14,15,16,18) INCHIAUX=FOIZOEQPTTUHBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118582 SCANS=16147 57.433788 2934.0 59.99062 3708.0 62.584629 2862.0 65.601273 2507.0 67.531227 2976.0 68.013359 85890.0 71.9907 23672.0 73.961906 3437.0 77.126556 2832.0 83.99028 20911.0 84.959579 3667.0 91.054199 27772.0 93.057259 36100.0 97.039589 878553.0 108.080597 149985.0 110.034622 14563.0 117.011513 265143.0 118.483856 2837.0 120.080643 79509.0 126.99585 1729294.0 133.394516 3565.0 138.995834 343445.0 140.660172 2976.0 144.022446 71350.0 147.955536 3057.0 148.075562 12192.0 156.022308 2343925.0 183.374588 3561.0 184.017212 4075830.0 291.089722 41899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118583 PEPMASS=289.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-methyl-N-phenylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C(=O)CSc1nc(N)cc(O)n1)c1ccccc1 INCHI=InChI=1S/C13H14N4O2S/c1-17(9-5-3-2-4-6-9)12(19)8-20-13-15-10(14)7-11(18)16-13/h2-7H,8H2,1H3,(H3,14,15,16,18) INCHIAUX=FOIZOEQPTTUHBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118583 SCANS=16148 50.90641 2407.0 54.81715 2283.0 55.182152 3120.0 57.97509 87369.0 60.974701 3382.0 65.013992 11451.0 65.998009 489605.0 66.009079 48146.0 66.506447 2727.0 72.974907 164460.0 73.981262 3023.0 80.035004 2330.0 83.024673 2288.0 88.009567 4915.0 90.009644 2589.0 93.301773 2724.0 97.969978 3581.0 104.328217 3200.0 106.065964 107446.0 108.020149 117450.0 110.03582 54889.0 114.001587 25927.0 114.996849 359212.0 120.019707 10362.0 123.027641 3181.0 123.043808 2386.0 126.030777 3830.0 136.266525 2988.0 138.996384 4330.0 139.992294 9538.0 140.975967 3809.0 149.022339 4396.0 154.007614 58539.0 155.015564 106751.0 155.033005 22547.0 182.002762 600115.0 198.065506 3406.0 232.02803 4170.0 232.054688 125542.0 256.915436 2594.0 261.594788 2409.0 289.076538 51013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118584 PEPMASS=313.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-methyl-N-phenylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C(=O)CSc1nc(N)cc(O)n1)c1ccccc1 INCHI=InChI=1S/C13H14N4O2S/c1-17(9-5-3-2-4-6-9)12(19)8-20-13-15-10(14)7-11(18)16-13/h2-7H,8H2,1H3,(H3,14,15,16,18) INCHIAUX=FOIZOEQPTTUHBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118584 SCANS=16149 51.585812 2083.0 61.524139 2387.0 84.95977 13145.0 91.05423 40857.0 118.668228 2643.0 136.224426 3140.0 149.022827 11908.0 178.004547 3247.0 186.894363 2319.0 192.90921 3067.0 204.045303 2763.0 205.999069 378845.0 247.024841 2829.0 248.898819 2666.0 266.91153 4106.0 313.071991 573165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118585 PEPMASS=459.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{4-[(3-chlorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2cccc(Cl)c2)cc1 INCHI=InChI=1S/C28H27ClN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-10-12-21(13-11-19)33-17-18-6-5-7-20(29)14-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=YCBIKDFZWKJKOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118585 SCANS=16150 54.15192 2792.0 54.540939 3086.0 55.0546 22310.0 73.171494 3284.0 73.948723 3529.0 80.473106 2989.0 82.227409 3331.0 83.049248 286871.0 89.038361 26024.0 92.049507 3572.0 98.999687 5518.0 104.281372 5016.0 107.04911 4139.0 119.060158 23387.0 125.015022 593447.0 130.06456 22656.0 131.060181 19454.0 132.067688 38124.0 133.075623 140825.0 143.060394 4529.0 156.067703 5622.0 157.075699 399214.0 158.083557 21767.0 159.091415 83532.0 163.556839 3403.0 166.042374 5093.0 166.966812 3537.0 171.054962 3698.0 173.106964 68124.0 174.155212 3555.0 175.08609 5634.0 177.066315 4983.0 183.091171 14177.0 185.070541 1269766.0 186.077667 5726.0 197.106979 18377.0 198.114929 5018.0 199.087173 12288.0 199.122772 37122.0 208.098801 16002.0 211.086563 22151.0 213.138123 17796.0 215.117401 37808.0 223.122208 69791.0 225.101837 44614.0 233.081757 3316.0 235.086716 3419.0 235.099457 3812.0 235.337006 3780.0 239.116119 3436.0 241.132828 5252852.0 249.100464 37635.0 250.147217 3721.0 277.095551 39194.0 308.483124 3472.0 319.14032 13180.0 333.157501 29484.0 412.885986 3579.0 459.181091 226982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118586 PEPMASS=481.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{4-[(3-chlorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2cccc(Cl)c2)cc1 INCHI=InChI=1S/C28H27ClN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-10-12-21(13-11-19)33-17-18-6-5-7-20(29)14-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=YCBIKDFZWKJKOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118586 SCANS=16151 130.102051 2715.0 172.605072 2845.0 208.18512 5530.0 208.206253 5748.0 235.000092 2673.0 242.135849 4574.0 265.436768 2946.0 276.048401 2524.0 355.141571 27332.0 356.148987 3361.0 481.164185 1552484.0 502.054413 2907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118587 PEPMASS=457.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{4-[(3-chlorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2cccc(Cl)c2)cc1 INCHI=InChI=1S/C28H27ClN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-10-12-21(13-11-19)33-17-18-6-5-7-20(29)14-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=YCBIKDFZWKJKOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118587 SCANS=16152 69.418777 2590.0 73.962051 2763.0 77.983841 2815.0 82.408783 4842.0 86.367393 2757.0 92.995216 3999.0 93.03447 130224.0 100.069641 3144.0 117.045807 2612.0 118.992729 3785.0 119.050209 18528.0 121.029243 11846.0 123.045242 6705.0 131.06134 130314.0 145.040909 13253.0 159.045334 2881.0 162.043884 11605.0 192.989944 4466.0 193.076401 12091.0 197.10849 53932.0 199.076172 4539.0 201.092117 47132.0 209.027069 6553.0 211.087173 51181.0 223.087967 49067.0 226.11087 17902.0 239.119095 373200.0 240.10228 4504.0 242.985977 4962.0 247.088593 12615.0 254.986038 11087.0 266.987976 4532.0 275.082886 70569.0 284.095581 20900.0 297.112305 2674.0 298.111603 11486.0 299.118958 474981.0 313.135193 34639.0 314.142883 19614.0 315.149719 10208.0 317.129974 17565.0 331.144928 32804.0 332.15271 33138.0 342.980103 12718.0 343.205811 3145.0 346.131653 45555.0 379.970795 3844.0 390.983337 3091.0 392.974792 27442.0 416.97699 11828.0 436.980225 13454.0 439.155823 38064.0 439.206329 2671.0 456.976868 15214.0 457.169098 676879.0 741.93811 3075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118588 PEPMASS=503.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{4-[(3-chlorophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2cccc(Cl)c2)cc1 INCHI=InChI=1S/C28H27ClN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-9-4-3-8-22(23)30-24)19-10-12-21(13-11-19)33-17-18-6-5-7-20(29)14-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=YCBIKDFZWKJKOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118588 SCANS=16153 59.79311 2427.0 68.310707 2326.0 84.687462 2574.0 148.330994 2584.0 157.989014 2281.0 168.915329 2324.0 173.444977 2418.0 187.694397 2452.0 239.119446 4239.0 328.979553 4203.0 378.980164 3393.0 397.301727 2825.0 457.169281 17239.0 507.047516 3328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118589 PEPMASS=361.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-geranyloxypsoralen CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ INCHIAUX=SOVNCTNQAWWYAQ-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118589 SCANS=16154 54.002941 4753.0 57.07048 4751.0 66.733261 5846.0 67.054588 26735.0 67.620522 5937.0 69.070267 133657.0 71.013618 5347.0 79.054649 39280.0 81.070068 301172.0 92.366791 6993.0 93.556557 5359.0 95.085587 58846.0 96.152328 5181.0 104.269363 5743.0 106.425102 5209.0 114.789383 5291.0 118.640602 4865.0 142.457962 4984.0 144.654892 6600.0 180.97522 4955.0 189.272781 5085.0 202.023956 4735.0 224.007767 2350221.0 225.015579 5071175.0 225.893005 5967.0 242.018723 68529.0 243.026215 131829.0 265.033783 46436.0 266.041718 145864.0 296.012421 6328.0 300.911316 5288.0 361.140228 2013772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118590 PEPMASS=339.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-geranyloxypsoralen CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1c2occc2cc2ccc(=O)oc12 INCHI=InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ INCHIAUX=SOVNCTNQAWWYAQ-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118590 SCANS=16155 55.054741 12145.0 57.07045 23170.0 61.596481 2143.0 64.116676 2332.0 64.981796 2465.0 67.054611 55915.0 67.320129 2504.0 69.070229 16004.0 75.026459 17167.0 78.589439 2586.0 79.054497 20299.0 81.070152 202607.0 85.368378 2300.0 93.036743 26563.0 93.069862 10836.0 95.085617 258101.0 97.101479 3045.0 109.101067 20177.0 126.229446 2169.0 129.034363 3666.0 131.049164 26761.0 131.074661 2488.0 137.132477 250244.0 145.02739 3183.0 147.044022 81830.0 157.028381 24844.0 159.043839 5194.0 173.023315 10768.0 175.038666 35979.0 179.003967 2749.0 185.022659 9826.0 201.018082 4931.0 202.024887 5260.0 203.033829 255308.0 229.048782 14433.0 234.968292 5610.0 243.065491 21543.0 246.968033 11046.0 264.97876 4523.0 297.981171 3897.0 315.989777 33431.0 339.004608 4045.0 339.156799 4991.0 339.274475 38929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118591 PEPMASS=429.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-({4-[(2,6-difluorophenyl)carbonyl]piperazinyl}methyl)-6-ethoxychromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(C(=O)c4c(F)cccc4F)CC3)c2c1 INCHI=InChI=1S/C23H22F2N2O4/c1-2-30-16-6-7-20-17(13-16)15(12-21(28)31-20)14-26-8-10-27(11-9-26)23(29)22-18(24)4-3-5-19(22)25/h3-7,12-13H,2,8-11,14H2,1H3 INCHIAUX=VDXUFSXJOAGRCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118591 SCANS=16156 63.023201 11125.0 64.072739 2898.0 64.409332 2489.0 68.049789 14676.0 72.749924 2896.0 83.060318 17830.0 84.068176 31341.0 91.054062 22220.0 97.008636 3457.0 97.076042 6121.0 98.083603 3650.0 102.813179 2687.0 103.054062 4374.0 105.717857 3146.0 107.048439 5087.0 119.048843 46673.0 121.064758 11848.0 135.043808 11175.0 141.014389 1971274.0 147.043701 226180.0 147.057129 6562.0 149.058792 3541.0 152.050125 3081.0 159.025574 6696.0 161.397217 2861.0 163.038467 26189.0 163.417358 2617.0 167.503601 2843.0 175.038696 22045.0 175.074936 129933.0 184.056412 42558.0 190.065521 5468.0 191.070007 63693.0 192.963104 3379.0 203.069717 30082.0 210.07164 78761.0 215.086014 3712.0 225.082901 10479.0 227.097794 5129.0 239.099014 16352.0 246.11264 11494.0 259.573639 2736.0 271.142456 5483.0 327.063873 6816.0 386.118622 69003.0 401.166351 16978.0 429.160706 1001063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118592 PEPMASS=451.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-({4-[(2,6-difluorophenyl)carbonyl]piperazinyl}methyl)-6-ethoxychromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(C(=O)c4c(F)cccc4F)CC3)c2c1 INCHI=InChI=1S/C23H22F2N2O4/c1-2-30-16-6-7-20-17(13-16)15(12-21(28)31-20)14-26-8-10-27(11-9-26)23(29)22-18(24)4-3-5-19(22)25/h3-7,12-13H,2,8-11,14H2,1H3 INCHIAUX=VDXUFSXJOAGRCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118592 SCANS=16157 53.00544 2470.0 55.91663 2264.0 75.912689 2462.0 104.277153 2706.0 133.389984 2623.0 140.388397 2507.0 146.677338 2407.0 157.962814 2933.0 181.927689 2628.0 246.16925 2772.0 267.30011 2632.0 451.142609 1204301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118593 PEPMASS=400.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=colchicine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118593 SCANS=16158 55.018089 6934.0 56.04995 33069.0 56.052139 4484.0 57.0336 4708.0 59.04932 7182.0 60.044819 92713.0 64.024597 4573.0 65.038849 6761.0 68.049477 16006.0 70.029213 40122.0 70.032959 7498.0 72.044357 5476.0 75.044128 31684.0 80.049248 6607.0 84.044594 46151.0 85.02813 18607.0 86.059669 19371.0 91.054314 35672.0 94.06485 6666.0 95.048439 18638.0 96.043907 6185.0 98.05938 5940.0 99.030708 5469.0 99.168411 5013.0 103.053581 7082.0 104.061394 8964.0 104.285072 5236.0 105.069054 5601.0 107.048561 8162.0 108.04364 8668.0 109.027939 5921.0 109.064507 7189.0 110.035889 5649.0 110.058907 6698.0 111.043823 9827.0 115.053688 18438.0 117.069969 9809.0 119.049049 35859.0 121.06395 21980.0 122.035683 8972.0 122.060631 5499.0 123.043297 18700.0 125.059052 26439.0 130.064468 11145.0 131.048386 30295.0 132.056076 10946.0 133.051422 63912.0 133.063721 18445.0 134.059204 5382.0 135.043167 6382.0 136.051041 7617.0 136.075531 9090.0 137.059586 189719.0 138.055344 7160.0 138.066833 23400.0 143.048996 5528.0 144.057526 6299.0 145.053619 5362.0 145.064636 69104.0 146.05864 19782.0 146.071411 7113.0 147.043137 28292.0 147.066833 8220.0 147.079651 8357.0 148.052277 32339.0 148.075089 36102.0 149.058762 10947.0 150.055161 76066.0 150.067429 14949.0 151.03801 8472.0 151.075226 40719.0 152.070892 70426.0 153.068985 9107.0 155.070557 5237.0 157.064789 5035.0 157.97052 5369.0 158.059677 9807.0 158.072754 6131.0 159.078445 12685.0 160.050919 25425.0 160.075241 58438.0 161.045776 5105.0 161.059875 45888.0 163.074753 27115.0 164.069733 24347.0 165.054611 10840.0 165.077423 71129.0 166.061447 20454.0 166.075821 7904.0 167.07016 9820.0 167.084656 33167.0 168.055786 7309.0 169.06395 7370.0 171.080154 6989.0 172.074829 7724.0 173.059464 40908.0 173.084183 6970.0 174.067307 10361.0 174.090668 10804.0 175.038788 6279.0 175.061325 29151.0 175.076767 35773.0 176.069382 128563.0 176.083389 42650.0 177.053268 48496.0 177.069809 14243.0 177.090408 5882.0 178.077301 25701.0 179.069122 62682.0 179.084717 58301.0 180.07959 4820.0 181.064026 49957.0 181.084915 217177.0 181.101425 15832.0 182.071472 25850.0 183.080399 43633.0 184.050125 4747.0 185.06105 7640.0 185.0952 7642.0 187.074875 7569.0 188.06781 62819.0 188.083786 22856.0 189.052948 8468.0 189.070328 17564.0 190.061646 24253.0 190.087082 37407.0 191.069214 57160.0 191.08548 26051.0 192.063889 39220.0 192.094299 7310.0 193.063583 18345.0 193.101974 10025.0 194.071686 35883.0 194.093582 25109.0 195.08046 131608.0 195.09996 7178.0 196.053741 7717.0 196.0896 50601.0 197.060898 39822.0 197.096039 32132.0 198.067245 39626.0 198.086502 7481.0 199.07547 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228.101562 9741.0 229.084488 30992.0 231.100784 21094.0 233.060135 62712.0 233.082077 11612.0 234.068344 95535.0 234.090424 37293.0 234.112762 79068.0 235.075058 394070.0 235.098297 30206.0 236.044601 10984.0 236.081192 146044.0 236.106888 72777.0 237.0569 47072.0 237.089661 278720.0 237.114502 20115.0 238.060562 23069.0 238.096771 100955.0 239.069214 96309.0 239.105316 406875.0 240.078537 176690.0 240.104126 54681.0 241.085602 249457.0 241.111115 13435.0 242.09407 157715.0 243.065231 56591.0 243.098633 26262.0 244.070755 19718.0 245.080536 6879.0 245.104279 7630.0 246.089951 9972.0 247.047195 6281.0 247.073929 79778.0 247.099365 16588.0 248.081192 72963.0 248.107178 24967.0 249.053391 21790.0 249.091171 172372.0 249.117599 8950.0 250.059601 40269.0 250.094345 151376.0 251.069016 487069.0 251.104187 237973.0 252.076385 320101.0 252.103943 132892.0 253.04834 22487.0 253.083984 164630.0 253.113892 32191.0 254.055573 9034.0 254.090118 110739.0 254.119812 28454.0 255.064072 240465.0 255.100143 279361.0 256.070465 44174.0 256.102966 48419.0 257.047668 5670.0 257.079468 40194.0 257.114655 31495.0 258.087097 48643.0 258.113129 18995.0 259.096252 33148.0 261.091553 6205.0 262.06015 21722.0 262.087891 32859.0 263.069 273606.0 263.096588 41247.0 264.07428 84268.0 264.101593 166941.0 265.048431 20472.0 265.084656 360675.0 265.110962 40969.0 266.091309 217719.0 266.118347 61373.0 267.100891 1289608.0 268.070007 111797.0 268.098572 260163.0 269.079468 207152.0 269.11319 56067.0 270.086731 222987.0 270.11734 60302.0 271.058197 18591.0 271.093903 96515.0 271.128693 17370.0 272.064758 8465.0 272.095795 20804.0 272.127625 39889.0 273.077789 7668.0 273.110535 40431.0 274.085236 6103.0 275.064148 6820.0 275.095093 18214.0 276.075012 21224.0 276.101318 31134.0 277.083252 125995.0 277.110809 25632.0 278.090424 237813.0 278.11969 17203.0 279.063538 289669.0 279.098328 206332.0 280.070007 85266.0 280.09671 239444.0 280.135376 10654.0 281.044861 5715.0 281.076447 44533.0 281.114746 243076.0 282.080963 23256.0 282.124115 586710.0 283.095184 665280.0 283.123413 30673.0 284.097412 123984.0 284.128967 39167.0 285.073975 48652.0 285.110321 345509.0 285.138672 6579.0 286.107666 114114.0 287.090851 192901.0 287.123718 14999.0 291.091003 26101.0 292.096924 163596.0 293.072693 135254.0 293.10556 97618.0 294.083984 129273.0 294.111572 217713.0 295.093933 1104792.0 296.090881 234244.0 296.127655 102234.0 297.074402 16293.0 297.110474 155301.0 298.080109 17575.0 298.116791 161308.0 298.144928 75511.0 299.085693 22545.0 299.12146 93979.0 300.088593 45618.0 300.122864 410230.0 301.132904 113595.0 302.112305 36091.0 304.097504 9045.0 305.105316 7933.0 306.07608 13809.0 306.111786 59930.0 307.086761 7399.0 307.118683 28181.0 308.092255 57984.0 308.127136 137508.0 309.107941 226054.0 310.117371 703017.0 311.08844 719276.0 312.122803 155277.0 313.101318 56805.0 313.142334 143720.0 314.100952 111826.0 314.138092 89766.0 315.109741 32173.0 315.147736 7637.0 316.154449 41213.0 318.11084 6955.0 320.089447 32497.0 320.127258 14919.0 321.099457 39830.0 322.067169 5662.0 322.107269 16424.0 322.143616 8090.0 323.113129 50322.0 323.152771 8004.0 324.122406 351399.0 325.104584 55772.0 325.134399 28113.0 326.107788 86173.0 326.138062 202947.0 327.111694 27078.0 327.147034 20141.0 328.117126 301082.0 328.152252 5295.0 329.129669 37675.0 330.130524 15549.0 330.171021 7143.0 334.107452 23951.0 335.112457 6865.0 336.083649 7904.0 336.124115 38832.0 337.091248 18718.0 338.138153 83435.0 339.146637 124330.0 340.154236 114516.0 341.137665 341337.0 342.133331 235925.0 343.140106 56029.0 350.13916 17327.0 351.108551 31329.0 352.117401 70447.0 353.119507 5532.0 354.169434 29245.0 358.16391 545144.0 366.130493 23145.0 367.142059 36697.0 368.148285 115626.0 382.164093 320153.0 384.142853 11371.0 385.151642 25957.0 398.115784 11495.0 400.174744 13059734.0 402.245514 10014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118594 PEPMASS=422.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=colchicine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N=C(C)O)CC2 INCHI=InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 INCHIAUX=IAKHMKGGTNLKSZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118594 SCANS=16159 79.640717 3123.0 208.698303 5555.0 208.716629 6587.0 267.1008 14028.0 269.078888 5310.0 282.125763 13977.0 283.094208 4728.0 285.109802 5421.0 305.080048 24390.0 350.137817 4391.0 360.121307 6843.0 364.115082 13367.0 378.129608 7447.0 379.138824 42215.0 392.146576 17636.0 394.161835 1435453.0 406.124054 16432.0 407.134125 49031.0 419.917023 12552.0 422.156738 10932096.0 424.411835 13903.0 440.167603 6223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118595 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118595 SCANS=16160 51.023449 12441.0 55.01836 104997.0 55.169601 10142.0 65.039108 105299.0 65.120644 9122.0 66.756203 11255.0 68.997551 254959.0 69.03392 900063.0 69.126961 8416.0 79.018143 126573.0 81.028458 19010.0 81.033798 440113.0 83.012947 10549.0 85.830727 8087.0 89.038528 19594.0 91.054451 396264.0 92.968483 7975.0 93.033813 37954.0 95.012772 49690.0 95.0494 34128.0 96.020714 20594.0 97.028526 216185.0 100.030258 8879.0 103.054199 10762.0 104.302277 9965.0 107.012802 1662758.0 107.049004 17571.0 109.02845 153049.0 110.036438 17023.0 111.044273 139487.0 115.054329 49294.0 115.782143 10224.0 117.033257 8437.0 117.069763 19089.0 118.041733 17805.0 119.04924 637441.0 121.028503 2550623.0 125.023369 672597.0 125.033951 13791.0 127.038773 21700.0 128.061966 37673.0 129.069809 15146.0 131.049149 34694.0 131.085312 41956.0 135.007614 231195.0 137.023438 55086.0 137.034058 10375.0 141.069992 366434.0 143.033752 11742.0 144.056763 40932.0 145.028488 2970251.0 145.063507 101979.0 147.043503 72052.0 149.023148 85210.0 152.062103 66446.0 153.018265 2101313.0 153.069733 99998.0 155.048279 18488.0 157.064362 62980.0 159.043945 20036.0 159.079697 74585.0 163.039001 160505.0 165.017532 14704.0 168.057053 14301.0 169.064896 634929.0 171.028458 68723.0 171.043594 15758.0 171.079468 11921.0 173.059708 88513.0 179.048691 38161.0 181.064621 181230.0 183.043869 38826.0 185.060226 32602.0 187.075699 112321.0 196.051743 12371.0 197.059723 969588.0 198.068848 12178.0 200.048126 12369.0 201.053818 80531.0 203.033859 270447.0 207.045044 17300.0 208.750931 33045.0 209.05928 12452.0 215.070206 1011107.0 225.054489 993328.0 226.061539 19190.0 229.049408 491399.0 229.074997 15941.0 242.058456 63334.0 243.064987 1317860.0 253.049377 174264.0 254.05629 69909.0 268.338287 9808.0 269.911926 14874.0 270.049469 20249.0 271.059906 30955134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118596 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118596 SCANS=16161 65.002907 57004.0 67.018509 278894.0 68.99778 61956.0 69.034363 363738.0 79.018768 187600.0 85.950958 24506.0 89.039642 530521.0 91.254532 27162.0 91.700706 23278.0 93.034477 149005.0 95.013817 2091105.0 97.029404 253819.0 105.034668 43160.0 107.013893 5144723.0 115.055397 118655.0 117.034607 5954805.0 118.690742 33815.0 119.050117 963866.0 121.029533 164755.0 123.008789 6210787.0 125.024063 118182.0 129.070343 28031.0 130.042282 258344.0 131.050278 36112.0 132.021561 34750.0 133.029541 654904.0 135.009201 32338.0 135.045395 109665.0 136.249557 38026.0 139.056183 33635.0 141.019775 32064.0 141.035141 38629.0 141.071274 433567.0 143.050156 2036495.0 145.029572 759522.0 147.044342 36327.0 148.016846 45152.0 149.024216 348170.0 149.995377 100849.0 151.003632 8227141.0 152.062881 68598.0 153.071014 112856.0 154.042618 220123.0 155.05072 236608.0 156.057175 46519.0 157.029297 107021.0 157.065781 1469029.0 157.080475 50035.0 158.038391 34087.0 159.044724 154042.0 161.024567 244818.0 167.050171 1393336.0 168.059082 197011.0 169.014145 1873187.0 169.065872 5170025.0 170.036789 49803.0 171.045197 1521389.0 173.060806 30050.0 176.011353 113977.0 179.0504 61670.0 180.057953 722174.0 181.065979 422346.0 182.037262 732992.0 183.044739 632778.0 184.053726 215030.0 185.060684 5012783.0 187.040268 207940.0 187.076187 121136.0 195.045105 3330073.0 196.052872 1440539.0 197.06076 5504816.0 198.031799 461590.0 199.039993 1209210.0 203.071396 57606.0 207.045166 138346.0 208.053162 211123.0 208.085449 150867.0 210.03212 652407.0 211.040375 595933.0 212.047729 635284.0 213.05571 4591989.0 223.040054 1953354.0 224.047867 2209204.0 225.055679 2756495.0 226.027786 175977.0 227.034393 204729.0 239.035233 348450.0 240.04248 748592.0 241.050537 5182384.0 251.035202 334648.0 252.042679 452551.0 267.029114 68838.0 267.895691 112134.0 268.005035 55638.0 268.037933 1580042.0 269.045502 93782992.0 270.201996 106729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118597 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118597 SCANS=16162 65.039223 43337.0 66.738197 24249.0 67.018509 70987.0 75.774849 16872.0 77.039429 42280.0 82.393143 21026.0 91.018723 25235.0 93.0345 1148201.0 95.013718 335258.0 95.05011 38910.0 104.279373 20855.0 105.0345 173554.0 107.013947 39304.0 113.851738 17990.0 117.034561 191718.0 119.01368 158438.0 119.050041 26141.0 121.029518 25263582.0 121.121277 19175.0 122.999809 24074.0 123.008827 421178.0 133.029205 219207.0 139.040161 532439.0 141.071289 44378.0 143.050385 45350.0 145.030457 21171.0 147.008865 365583.0 148.016617 23642.0 148.893478 39613.0 149.024429 51068664.0 151.003922 81166.0 151.05484 44161.0 153.071274 29333.0 155.051086 35254.0 161.023666 17469.0 163.003021 24438.0 167.050125 156140.0 169.066284 486800.0 171.045761 42469.0 175.003784 183237.0 176.011047 96064.0 179.05014 26177.0 181.066193 106690.0 183.045395 78493.0 185.060562 185851.0 195.045273 331398.0 196.051544 39619.0 197.060867 381657.0 199.0401 95801.0 207.045105 75923.0 208.056839 80591.0 210.124512 24453.0 211.041214 39407.0 213.056152 118136.0 214.270844 20509.0 222.031631 24792.0 223.040268 350721.0 224.049164 32169.0 225.056564 196529.0 227.035278 101418.0 241.050766 139073.0 251.035507 240551.0 267.576874 19696.0 268.037933 33871.0 269.045807 45567080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118598 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118598 SCANS=16163 51.023159 2504.0 53.03904 6086.0 55.018261 2928.0 60.52417 2652.0 65.038986 26189.0 74.734688 2494.0 77.038879 13232.0 84.959923 16905.0 91.054298 16178.0 93.033569 23335.0 95.049309 26114.0 104.261307 3183.0 105.033653 43129.0 107.012306 3761.0 111.044342 4389.0 119.049179 4424.0 120.020721 36591.0 121.028419 1071438.0 123.044006 40757.0 125.022697 3859.0 133.028381 221740.0 141.069855 14730.0 151.03894 379922.0 152.061951 5751.0 153.018188 71658.0 153.069962 12495.0 163.039154 2895.0 169.065109 17979.0 171.044159 5152.0 177.017807 12720.0 181.064148 19456.0 185.058167 3160.0 197.058884 39605.0 208.390564 3971.0 210.948914 3094.0 211.038376 5301.0 215.071121 4540.0 225.054749 29739.0 253.0495 16809.0 271.059845 1970367.0 288.927399 3401.0 289.391449 2825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118599 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118599 SCANS=16164 50.3997 3190.0 57.732559 3492.0 58.511341 3242.0 58.681469 3261.0 69.034103 5834.0 79.018433 3736.0 89.039688 4410.0 95.01371 40855.0 104.312508 3721.0 107.013687 95181.0 117.034409 112452.0 118.687561 3832.0 119.049858 19390.0 122.538612 3452.0 123.008522 103226.0 130.04155 3831.0 133.029297 37423.0 135.008575 4656.0 141.070099 7535.0 143.050064 41860.0 145.029266 15616.0 149.023926 6545.0 151.00325 211237.0 157.065125 39931.0 167.049789 33822.0 169.014084 84798.0 169.065567 152741.0 171.044861 38091.0 180.057968 16109.0 181.065979 21427.0 182.037018 21206.0 183.043869 25708.0 184.053207 3995.0 185.06041 142859.0 187.040314 6700.0 195.044785 80166.0 196.052841 43129.0 197.060486 215678.0 198.031342 5040.0 199.040558 34078.0 208.05336 6563.0 210.032181 25500.0 210.193039 7631.0 211.040283 18070.0 212.047577 12851.0 213.055496 161771.0 223.040405 65713.0 224.047806 68922.0 225.055283 158325.0 227.034439 7776.0 240.041656 25653.0 241.050247 229530.0 251.0354 17865.0 252.04306 17942.0 268.037933 53014.0 269.04538 5588332.0 270.206268 3945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118600 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118600 SCANS=16165 56.96529 2457.0 73.972923 2491.0 81.167824 2046.0 84.959793 12222.0 102.675499 2215.0 119.803627 2588.0 136.243713 2969.0 143.443069 2340.0 158.927429 3975.0 176.938354 4335.0 194.949142 4764.0 232.928116 11295.0 250.93811 5179.0 293.041779 89427.0 293.137115 30510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118601 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,2'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-10-4-2-1-3-8(10)13-7-12(18)9-5-6-11(17)14(19)15(9)20-13/h1-7,16-17,19H INCHIAUX=JHGZYXRWZXMYBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118601 SCANS=16166 57.337231 2551.0 65.61721 2801.0 68.13842 3126.0 76.404846 2550.0 82.733307 3130.0 92.367409 3396.0 93.034653 3878.0 104.276001 2850.0 121.029648 74670.0 149.02449 293524.0 225.780884 2663.0 241.829819 2867.0 269.045654 328102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118602 PEPMASS=261.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-chlorophenyl)-3-(2-fluorophenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1F)c1ccc(Cl)cc1 INCHI=InChI=1S/C15H10ClFO/c16-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)17/h1-10H/b10-7+ INCHIAUX=UVDHXQBYZSKOPE-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118602 SCANS=16167 50.01556 79279.0 51.023392 74398.0 53.002571 3760.0 55.018471 5942.0 58.932999 5920.0 75.023117 52275.0 77.038879 173120.0 79.018013 39970.0 80.353989 3293.0 81.033958 3591.0 86.999817 218794.0 91.054329 141328.0 92.379997 4501.0 93.033043 4134.0 94.041473 3813.0 95.049454 26532.0 97.04483 212155.0 101.038094 27755.0 102.04628 52841.0 105.033386 24299.0 105.044777 4250.0 109.044563 8574.0 110.999832 17912.0 111.043991 15218.0 113.014877 4736.0 114.99482 23966.0 117.96965 4227.0 119.049103 70296.0 121.044792 3770924.0 123.024048 8222.0 125.039673 257903.0 129.010071 115037.0 129.044632 274310.0 130.041275 103033.0 137.015305 174786.0 138.994553 2859336.0 139.005402 180268.0 141.009842 13502.0 149.039703 4525248.0 149.958542 4542.0 162.071243 46369.0 165.01004 189822.0 176.060669 5246.0 177.069336 31725.0 178.077637 50292.0 183.059937 21576.0 196.06839 27053.0 196.086243 3371.0 197.076279 65995.0 198.083664 26977.0 205.064194 19830.0 206.072311 6061.0 207.060272 7915.0 208.066391 13707.0 211.055466 25611.0 213.045288 3624.0 217.02005 7418.0 220.638443 4136.0 225.070663 95655.0 226.078629 206747.0 233.052094 22856.0 241.041382 26378.0 243.03685 180926.0 246.021896 24185.0 261.047333 5162094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118603 PEPMASS=269.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-4-methoxy-2'-methylchalcone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2C)cc1 INCHI=InChI=1S/C17H16O3/c1-12-11-14(18)6-9-16(12)17(19)10-5-13-3-7-15(20-2)8-4-13/h3-11,18H,1-2H3/b10-5+ INCHIAUX=AJFTWGKYXHISKT-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118603 SCANS=16168 53.039021 22151.0 54.195 11522.0 55.018372 24855.0 55.109402 11861.0 66.046791 112728.0 74.387299 12500.0 77.038933 26392.0 79.05439 1574576.0 81.033638 59300.0 89.038063 16238.0 90.046547 76571.0 91.054176 100598.0 92.379433 19993.0 94.04126 194459.0 95.049133 149750.0 97.986122 13653.0 102.046219 30097.0 103.054047 924945.0 105.044487 30075.0 105.069733 863546.0 107.048927 3287559.0 109.064621 752876.0 109.071274 14052.0 115.053886 122124.0 118.041069 1358956.0 121.064262 201415.0 122.036079 201501.0 123.043617 87023.0 125.059464 206357.0 127.292641 13331.0 131.048569 25449.0 133.064529 13257371.0 135.043716 13822295.0 137.059372 918195.0 146.035141 61284.0 161.059341 18470856.0 165.069733 53680.0 180.092484 23884.0 190.077057 21661.0 191.085785 50327.0 192.092346 30344.0 193.065033 24575.0 194.073578 15492.0 195.080063 16755.0 207.0793 16037.0 208.087677 309333.0 209.095245 18064.0 211.074188 25598.0 223.111099 703139.0 236.082962 63639.0 251.105698 394469.0 254.093445 63185.0 266.559174 13228.0 268.24115 16115.0 269.116425 21082250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118604 PEPMASS=267.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxy-4-methoxy-2'-methylchalcone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2C)cc1 INCHI=InChI=1S/C17H16O3/c1-12-11-14(18)6-9-16(12)17(19)10-5-13-3-7-15(20-2)8-4-13/h3-11,18H,1-2H3/b10-5+ INCHIAUX=AJFTWGKYXHISKT-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118604 SCANS=16169 77.215919 2720.0 79.963089 3206.0 92.402649 3353.0 93.034607 16891.0 99.499748 2886.0 107.050369 6558.0 117.034752 19743.0 119.05024 601754.0 121.029808 20784.0 123.994133 2727.0 130.04187 3555.0 130.99231 5042.0 133.02977 6004.0 145.029572 1063001.0 146.037384 124379.0 158.037262 5887.0 159.045074 104975.0 161.011719 2997.0 161.024353 113376.0 178.027191 857698.0 182.987885 2689.0 196.089493 3409.0 207.081329 47929.0 208.053711 4985.0 209.060471 42877.0 211.02095 3453.0 211.076416 58926.0 212.305008 4649.0 216.990219 16329.0 223.076355 211804.0 224.084198 59745.0 233.061859 4488.0 235.076263 3267.0 236.048431 3013.0 237.055161 105324.0 250.066055 3060.0 251.071304 557847.0 252.056473 9875.0 252.079086 467291.0 266.990265 51982.0 267.1026 4292575.0 286.613037 3168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118605 PEPMASS=399.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[4-(4-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-14-5-7-15(8-6-14)24-9-11-25(12-10-24)18(26)13-28-20-22-17-4-2-1-3-16(17)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=OHKRLDZFQRHQGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118605 SCANS=16170 56.049938 81205.0 58.065609 16024.0 68.049812 5526.0 70.028877 5069.0 70.065376 48841.0 77.03849 42348.0 77.467644 5862.0 83.029716 5332.0 91.054207 21613.0 95.049141 22517.0 97.044487 4425.0 104.049316 145284.0 104.295189 5885.0 105.033371 110204.0 109.04493 24854.0 110.040207 9636.0 118.064957 32786.0 122.039757 53980.0 123.060364 6961.0 124.055634 86354.0 127.996368 4832.0 128.049438 21973.0 128.429062 4159.0 129.053284 6071.0 130.065262 65252.0 131.068451 37253.0 131.652496 6334.0 132.044312 12401187.0 132.437698 6620.0 135.048203 10235.0 136.055542 213540.0 137.06369 10797.0 138.071243 1987972.0 142.032181 8539.0 144.0439 5628.0 145.040665 22209.0 146.060516 32173.0 147.055573 30557.0 149.064056 7019.0 150.054855 3017156.0 151.066574 24967.0 152.07373 6096.0 152.087387 8460.0 158.059753 25994.0 159.063232 21630.0 162.000809 125097.0 162.071304 25498.0 164.086731 116122.0 165.08342 6455.0 177.082199 8157.0 178.066315 7264.0 178.090118 79026.0 179.027603 27174.0 179.097702 277561.0 180.105621 23532.0 181.113312 7925470.0 191.0271 2954814.0 207.093338 9016.0 219.022003 9728410.0 231.111877 39325.0 232.11528 62517.0 243.112259 22923.0 244.115402 49588.0 264.015381 8871.0 271.107025 74967.0 272.110291 177453.0 295.82074 5205.0 318.944733 4822.0 385.109222 4550.0 399.127502 478238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118606 PEPMASS=397.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-[4-(4-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-14-5-7-15(8-6-14)24-9-11-25(12-10-24)18(26)13-28-20-22-17-4-2-1-3-16(17)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=OHKRLDZFQRHQGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118606 SCANS=16171 52.119171 9289.0 57.9753 1770959.0 59.013439 18526.0 60.974781 9934.0 63.563122 7516.0 66.760834 10004.0 66.885689 7829.0 72.974983 12884.0 86.060593 11086.0 92.05027 12487.0 92.399048 11095.0 97.1735 8366.0 100.076752 36166.0 102.034927 442193.0 104.309967 9369.0 115.054901 18054.0 116.03791 63503.0 116.050423 167597.0 116.058647 16230.0 117.054138 108250.0 118.029449 12943.0 118.682854 9315.0 126.002083 11780.0 126.011757 229620.0 126.021667 10831.0 127.014809 89034.0 128.050537 673457.0 129.054047 463132.0 130.066193 656527.0 131.059006 16744.0 131.069611 475528.0 132.032898 13046.0 132.044525 12020.0 134.006958 43394.0 142.066696 14027.0 143.06987 13005.0 144.045517 606830.0 144.08136 15500.0 145.040543 7326823.0 146.024612 44237.0 146.060425 9853.0 150.722717 8794.0 156.032196 10758.0 156.044586 59351.0 156.069107 56006.0 157.048828 48314.0 157.075073 64441.0 158.04808 174339.0 158.060959 376398.0 158.079575 39870.0 159.051376 142274.0 159.064316 310605.0 160.040085 143423.0 161.035278 108653.0 161.045364 46778.0 162.00206 159154.0 172.040329 95295.0 173.043747 88865.0 174.055847 49520.0 175.059158 34046.0 176.004684 68926.0 176.022781 104866.0 176.072098 107117.0 177.012527 53647.0 177.074799 91683.0 182.047501 12948.0 183.053238 11080.0 183.093002 11848.0 184.040634 104164.0 184.097443 11657.0 185.044449 100726.0 188.832901 12237.0 189.012863 14831913.0 190.020554 2156666.0 191.02829 11960.0 197.10849 46792.0 198.112259 70650.0 199.124023 180858.0 200.127579 256050.0 201.10376 117581.0 202.051437 88108.0 202.106293 135766.0 203.054047 103388.0 213.103653 126738.0 214.106674 192286.0 216.121429 42099.0 216.186249 9350.0 217.007736 15638208.0 226.105972 15152.0 229.098145 214588.0 230.101456 369599.0 243.114044 52258.0 244.116959 121593.0 245.094055 78404.0 246.095764 127882.0 269.093597 76458.0 270.096191 207337.0 275.104126 80983.0 276.107452 126763.0 311.059631 180777.0 312.062653 766613.0 397.114258 10589484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118607 PEPMASS=398.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[4-(4-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccc(F)cc2)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-14-5-7-15(8-6-14)24-9-11-25(12-10-24)18(26)13-28-20-22-17-4-2-1-3-16(17)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=OHKRLDZFQRHQGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118607 SCANS=16172 61.671459 3034.0 70.06543 21908.0 72.080978 6545.0 86.060417 41104.0 118.065086 3117.0 128.049438 192409.0 130.065155 735573.0 132.044052 15994.0 133.052338 45543.0 144.044281 88679.0 145.052567 4432.0 145.920746 3282.0 146.060028 464856.0 149.710846 3016.0 155.059875 4030.0 156.044357 35712.0 157.052505 4911.0 157.07608 48124.0 158.060028 578580.0 161.047424 4182.0 171.055359 4914.0 172.039856 3471.0 173.070999 67986.0 174.054138 5038.0 177.082443 5765.0 181.112885 5825.0 182.096222 5299.0 183.055054 12275.0 186.054794 68221.0 187.122437 14848.0 191.026672 4328.0 199.049957 19080.0 199.122559 12577.0 201.065704 81769.0 213.102341 6466.0 215.117844 51623.0 219.021423 18749.0 220.022797 5399.0 231.112656 989535.0 235.014603 3884.0 243.112656 1003174.0 254.126907 4320.0 261.121185 3659.0 263.01059 112899.0 264.01709 4621.0 265.02536 12202.0 271.107483 2505736.0 284.139771 66104.0 365.992859 38467.0 398.018616 46555.0 398.081604 8351.0 405.464935 3439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118608 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](3-methyl-4-nitrophenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)NCCc2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-] INCHI=InChI=1S/C19H19N3O3/c1-12-11-14(7-8-18(12)22(24)25)19(23)20-10-9-15-13(2)21-17-6-4-3-5-16(15)17/h3-8,11,21H,9-10H2,1-2H3,(H,20,23) INCHIAUX=KKIVPOXYVUDHPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118608 SCANS=16173 55.018459 2924.0 59.285881 2631.0 73.939697 3429.0 81.033737 3805.0 85.411591 2560.0 87.694061 2913.0 91.054581 11944.0 92.362541 3615.0 104.269463 3246.0 115.054329 15508.0 117.057693 23304.0 117.069832 38659.0 118.041229 4080.0 118.065323 2640.0 130.06485 45761.0 131.073425 9239.0 131.085587 42520.0 132.080841 6590.0 133.02829 12346.0 134.036697 4098.0 141.069717 31793.0 143.072998 744599.0 144.080612 4893.0 145.084045 4997.0 156.080811 13993.0 157.088913 33596.0 158.096481 3979404.0 161.083267 4457.0 164.034576 32556.0 164.332535 2602.0 176.07106 25726.0 177.076981 8939.0 181.24501 3125.0 207.076401 39441.0 216.306 2801.0 220.608475 2755.0 321.122925 15997.0 338.149414 193255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118609 PEPMASS=336.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](3-methyl-4-nitrophenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)NCCc2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-] INCHI=InChI=1S/C19H19N3O3/c1-12-11-14(7-8-18(12)22(24)25)19(23)20-10-9-15-13(2)21-17-6-4-3-5-16(15)17/h3-8,11,21H,9-10H2,1-2H3,(H,20,23) INCHIAUX=KKIVPOXYVUDHPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118609 SCANS=16174 109.029297 6480.0 122.037163 4746.0 130.06633 59717.0 136.040329 473127.0 152.034485 3812.0 162.055847 47300.0 163.050415 2998.0 164.65567 2832.0 165.067215 12771.0 172.791992 3231.0 175.050873 4151.0 179.046173 1442485.0 192.054703 23396.0 193.061844 16700.0 199.08754 14972.0 205.060486 3738.0 261.889709 2619.0 303.078979 2769.0 336.135681 3184085.0 336.5513 2968.0 341.794586 3025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118610 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](3-methyl-4-nitrophenyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)NCCc2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-] INCHI=InChI=1S/C19H19N3O3/c1-12-11-14(7-8-18(12)22(24)25)19(23)20-10-9-15-13(2)21-17-6-4-3-5-16(15)17/h3-8,11,21H,9-10H2,1-2H3,(H,20,23) INCHIAUX=KKIVPOXYVUDHPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118610 SCANS=16175 60.538429 2150.0 76.21814 2366.0 81.614594 2523.0 82.402184 2572.0 92.380867 2472.0 122.093117 2839.0 130.065933 2245.0 136.040421 40432.0 162.056091 3317.0 175.843002 2749.0 179.046051 72481.0 181.370758 2312.0 185.402832 2984.0 211.436752 3836.0 336.135315 455276.0 381.981659 5028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118611 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](3-methyl-4-nitrophenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)NCCc2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-] INCHI=InChI=1S/C19H19N3O3/c1-12-11-14(7-8-18(12)22(24)25)19(23)20-10-9-15-13(2)21-17-6-4-3-5-16(15)17/h3-8,11,21H,9-10H2,1-2H3,(H,20,23) INCHIAUX=KKIVPOXYVUDHPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118611 SCANS=16176 56.037781 2559.0 68.34256 2176.0 70.358383 2269.0 82.389618 2962.0 88.770149 2356.0 89.066109 2291.0 94.717262 2300.0 118.644417 2549.0 130.065872 2740.0 144.080719 10116.0 157.088745 5568.0 158.093445 3252.0 186.467361 2351.0 208.072083 2896.0 250.127289 2690.0 297.377167 2150.0 359.622803 2508.0 360.131592 757841.0 365.719666 3044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118612 PEPMASS=345.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-methylpyrazol-5-yl]-N-propyl carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1c(N=C(O)c2ccc3c(c2)OCCO3)cnn1C INCHI=InChI=1S/C17H20N4O4/c1-3-6-18-17(23)15-12(10-19-21(15)2)20-16(22)11-4-5-13-14(9-11)25-8-7-24-13/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,22) INCHIAUX=QFQQOKVKOYAWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118612 SCANS=16177 51.02354 3586.0 52.52 2669.0 53.002769 3747.0 55.018211 3244.0 55.054649 4071.0 58.170799 2810.0 60.08131 89122.0 67.018242 6141.0 67.05439 3683.0 68.997551 37970.0 69.033867 34350.0 71.012947 3303.0 77.038948 3180.0 79.018044 3034.0 79.04982 3243.0 79.054688 72619.0 79.083328 3325.0 82.420883 4070.0 89.038643 5329.0 92.402718 4022.0 95.013023 26740.0 97.446907 2980.0 104.314247 3424.0 107.012817 171629.0 113.023529 24693.0 124.050423 4295.0 125.02301 5070.0 129.069733 50991.0 130.065262 6812.0 135.043274 4250.0 137.059814 5894.0 139.03801 3949.0 144.081009 21314.0 145.028152 14013.0 150.029953 216407.0 151.039993 3780.0 153.054703 88440.0 155.071655 5958.0 156.080933 133218.0 163.03891 3445527.0 163.388321 3067.0 168.040527 439384.0 171.090973 25105.0 172.083679 4895.0 172.099777 129456.0 173.023239 3365.0 174.055161 4154.0 179.194519 3520.0 191.033966 245854.0 242.093353 5726.0 260.10257 12342.0 286.082184 760423.0 299.118591 15958.0 327.111755 62443.0 327.147766 4311.0 345.121216 97757.0 345.156464 195431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118613 PEPMASS=343.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-methylpyrazol-5-yl]-N-propyl carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1c(N=C(O)c2ccc3c(c2)OCCO3)cnn1C INCHI=InChI=1S/C17H20N4O4/c1-3-6-18-17(23)15-12(10-19-21(15)2)20-16(22)11-4-5-13-14(9-11)25-8-7-24-13/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,22) INCHIAUX=QFQQOKVKOYAWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118613 SCANS=16178 50.71973 2532.0 52.75502 2404.0 58.029461 2695.0 65.780212 2156.0 67.018562 9681.0 67.029663 4017.0 69.034142 7943.0 73.980904 2534.0 76.750069 2076.0 81.034264 4644.0 92.411407 3357.0 95.013763 13235.0 95.024971 13889.0 96.921822 2177.0 98.191032 2202.0 105.022072 89348.0 107.013481 48381.0 108.020248 4164.0 111.880333 2651.0 118.030533 2300.0 123.008957 16997.0 125.0243 5625.0 125.203682 2189.0 135.045105 16486.0 139.854874 2149.0 159.055527 2467.0 161.012375 2367.0 168.044037 2331.0 171.043823 38909.0 174.02037 2636.0 178.552917 2357.0 180.201019 2273.0 186.068024 8673.0 188.022659 10834.0 190.76622 2381.0 192.988159 2413.0 202.062103 14444.0 202.31839 2478.0 216.053574 2882.0 228.077438 12040.0 230.057083 127780.0 243.06398 17869.0 258.088379 121616.0 289.555054 2706.0 343.141022 399029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118614 PEPMASS=367.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-methylpyrazol-5-yl]-N-propyl carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1c(N=C(O)c2ccc3c(c2)OCCO3)cnn1C INCHI=InChI=1S/C17H20N4O4/c1-3-6-18-17(23)15-12(10-19-21(15)2)20-16(22)11-4-5-13-14(9-11)25-8-7-24-13/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,22) INCHIAUX=QFQQOKVKOYAWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118614 SCANS=16179 60.47007 2351.0 67.201523 2892.0 84.437592 2242.0 84.960457 2737.0 84.974152 2136.0 88.116676 2867.0 92.405457 2901.0 101.606979 2539.0 104.317528 4473.0 118.212929 2357.0 209.943909 5887.0 209.965652 2820.0 291.507324 2536.0 298.714233 2617.0 367.137726 2243693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118615 PEPMASS=379.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(2H,3H-benzo[e]1,4-dioxan-6-ylcarbonylamino)-1-methylpyrazol-5-yl]-N-propyl carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1c(N=C(O)c2ccc3c(c2)OCCO3)cnn1C INCHI=InChI=1S/C17H20N4O4/c1-3-6-18-17(23)15-12(10-19-21(15)2)20-16(22)11-4-5-13-14(9-11)25-8-7-24-13/h4-5,9-10H,3,6-8H2,1-2H3,(H,18,23)(H,20,22) INCHIAUX=QFQQOKVKOYAWBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118615 SCANS=16180 54.49485 2322.0 71.008453 2327.0 74.731071 2373.0 92.407143 3310.0 95.024979 2416.0 97.308479 2532.0 97.891823 2161.0 105.021683 11335.0 107.013138 12011.0 111.6203 2950.0 118.965843 4528.0 135.045242 5665.0 146.960999 115404.0 171.044693 2731.0 174.955963 141874.0 192.037354 2456.0 205.862244 2613.0 210.609421 3958.0 228.078156 10815.0 230.057053 67381.0 242.943771 37153.0 258.088593 125295.0 343.141235 300926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118616 PEPMASS=354.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H15N5O2S/c1-10-12(20-16(24-10)11-6-4-3-5-7-11)8-25-17-21-13-14(22(17)2)18-9-19-15(13)23/h3-7,9H,8H2,1-2H3,(H,18,19,23) INCHIAUX=XQBJXYUIRHAXBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118616 SCANS=16181 51.02351 3866.0 69.033867 158201.0 70.798714 2567.0 103.054291 5249.0 104.049454 1934864.0 105.033539 22976.0 110.079224 2871.0 122.058983 3981.0 145.07608 4198.0 172.075592 3001197.0 183.03334 65535.0 213.101791 10698.0 232.134079 4203.0 354.101257 214212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118617 PEPMASS=376.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H15N5O2S/c1-10-12(20-16(24-10)11-6-4-3-5-7-11)8-25-17-21-13-14(22(17)2)18-9-19-15(13)23/h3-7,9H,8H2,1-2H3,(H,18,19,23) INCHIAUX=XQBJXYUIRHAXBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118617 SCANS=16182 64.817017 2740.0 69.033867 94229.0 69.974854 3288.0 73.957039 3053.0 74.006111 3572.0 81.040298 3044.0 104.049339 1223332.0 104.29213 2753.0 120.081039 5248.0 138.996033 13321.0 141.011459 4103.0 157.007462 5885.0 168.022385 60892.0 172.075394 1087361.0 186.032928 123644.0 196.017319 111132.0 199.790039 4495.0 204.007294 109280.0 205.015106 420637.0 215.989792 33920.0 269.015564 194500.0 376.083008 3555605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118618 PEPMASS=352.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-methyl-8-[(5-methyl-2-phenyl(1,3-oxazol-4-yl))methylthio]hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H15N5O2S/c1-10-12(20-16(24-10)11-6-4-3-5-7-11)8-25-17-21-13-14(22(17)2)18-9-19-15(13)23/h3-7,9H,8H2,1-2H3,(H,18,19,23) INCHIAUX=XQBJXYUIRHAXBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118618 SCANS=16183 57.975201 56207.0 60.582939 2434.0 73.954376 2371.0 79.030006 3552.0 82.536186 2450.0 85.190903 2584.0 101.612823 2313.0 122.035599 3965.0 134.02356 4384.0 138.012863 35327.0 145.329193 2521.0 147.031006 38329.0 148.452438 2435.0 149.046738 29410.0 151.992966 12144.0 170.442642 2626.0 179.003433 355166.0 180.011307 1531429.0 181.019073 199022.0 181.037445 3896.0 191.426331 2609.0 352.087402 152492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118619 PEPMASS=158.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2R)-5-oxopyrrolidine-2-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CCC(O)=N1 INCHI=InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m1/s1 INCHIAUX=QYJOOVQLTTVTJY-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118619 SCANS=16184 53.00259 5942.0 55.934952 13312.0 56.04995 296148.0 56.965382 3527.0 66.747322 3831.0 67.16217 2963.0 69.602707 3213.0 70.941902 4136.0 72.937263 4659.0 74.937828 16165.0 75.935837 4696.0 78.997292 52472.0 83.845978 4687.0 84.044609 11286078.0 84.244431 5514.0 88.95282 4227.0 97.007584 156033.0 102.054733 4432.0 103.538231 3240.0 106.991913 87059.0 111.967743 5132.0 112.075546 13459.0 115.96402 5596.0 116.931129 3477.0 120.022926 3652.0 125.00238 197503.0 130.007935 3975.0 130.049728 112241.0 130.086212 182119.0 148.018539 6486.0 157.979813 4559.0 158.08107 1051491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118620 PEPMASS=180.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2R)-5-oxopyrrolidine-2-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1CCC(O)=N1 INCHI=InChI=1S/C7H11NO3/c1-2-11-7(10)5-3-4-6(9)8-5/h5H,2-4H2,1H3,(H,8,9)/t5-/m1/s1 INCHIAUX=QYJOOVQLTTVTJY-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118620 SCANS=16185 53.133438 2102.0 56.049999 2859.0 56.96526 142225.0 70.505096 2830.0 79.510117 41779.0 80.517883 2779.0 84.044601 163593.0 86.060371 2201.0 88.515289 276785.0 91.01796 50347.0 97.520439 240658.0 97.99131 47081.0 100.023132 306668.0 102.51265 13188.0 106.525528 20669.0 109.028397 230716.0 111.518082 27499.0 111.531067 37381.0 114.020721 20258.0 116.001617 17365.0 118.033653 16484.0 120.523178 5497.0 120.535957 25543.0 121.957047 2327.0 121.991837 8602.0 123.025757 110854.0 128.036255 5755.0 132.031097 140567.0 134.533676 20824.0 137.041397 40425.0 140.001663 67772.0 141.037125 4159.0 143.048767 3830.0 143.538849 19646.0 146.047043 27314.0 148.54895 3462.0 158.012344 46349.0 167.99704 5591.0 180.013428 11158.0 180.062698 27641.0 180.079346 2742.0 186.007339 58478.0 186.026337 3254.0 204.017807 77406.0 209.023834 3042.0 210.543427 4119.0 222.028198 13771.0 227.034195 18203.0 245.044617 2735.0 251.235016 2521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118621 PEPMASS=271.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-fluorophenyl)-6-methoxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)c(-c3ccc(F)cc3)cc2c1 INCHI=InChI=1S/C16H11FO3/c1-19-13-6-7-15-11(8-13)9-14(16(18)20-15)10-2-4-12(17)5-3-10/h2-9H,1H3 INCHIAUX=DIIPKTTXXMDJGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118621 SCANS=16186 51.18195 2861.0 55.018139 4264.0 55.253971 2644.0 59.111061 2751.0 73.949333 2773.0 86.059921 4315.0 109.044693 383634.0 128.049271 46472.0 130.065033 94190.0 130.075195 3700.0 144.044495 4447.0 146.060272 34262.0 147.059799 13744.0 152.061905 35532.0 158.060394 27575.0 159.060333 68934.0 165.069641 266493.0 166.078003 4888.0 167.085236 52239.0 170.052933 14142.0 171.059937 51016.0 172.067993 406725.0 173.075928 21201.0 177.069733 12653.0 178.079666 3021.0 180.0578 23319.0 182.538467 2962.0 183.060181 603987.0 184.068069 520602.0 185.075806 121057.0 186.047272 22133.0 187.054428 6129.0 187.091415 153765.0 187.110367 5984.0 193.537613 3406.0 194.053345 6543.0 195.060028 25580.0 195.080093 110665.0 196.067841 40237.0 197.075943 73577.0 198.047501 4173.0 199.055176 155823.0 200.062881 976101.0 201.070892 38659.0 208.051514 254532.0 211.066833 44661.0 212.042862 6227.0 212.063141 106192.0 212.109985 3303.0 213.070114 55631.0 214.042343 11261.0 214.07814 59440.0 215.086319 1024197.0 223.074509 4104.0 225.081451 13024.0 227.086472 6337.0 228.057556 126387.0 231.112625 68017.0 236.0457 41255.0 243.081223 58442.0 243.11235 70420.0 251.069717 124820.0 256.052185 29088.0 271.07605 3225380.0 271.104767 176605.0 284.139648 3974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118622 PEPMASS=338.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CC(O)=NCCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)12-19(23)21-10-9-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=FBHOQPSEXSIEEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118622 SCANS=16187 50.583012 40960.0 55.01852 44112.0 79.054382 224522.0 91.054321 313119.0 100.61084 31355.0 103.054222 552082.0 105.069847 4139617.0 115.054169 1019782.0 115.062828 46765.0 117.069992 310873.0 119.049133 130170.0 122.096336 409659.0 127.054237 173693.0 131.049973 30797.0 133.064758 2740753.0 144.057022 56400.0 145.064377 479304.0 155.060333 238524.0 161.059586 6503128.0 189.054459 109110344.0 189.73053 35214.0 217.049377 39932992.0 320.129272 101034.0 338.137604 1943451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118623 PEPMASS=336.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CC(O)=NCCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)12-19(23)21-10-9-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=FBHOQPSEXSIEEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118623 SCANS=16188 54.93462 8570.0 60.2938 10466.0 65.039413 579602.0 66.371422 12178.0 67.0187 267872.0 67.902252 9388.0 68.997726 11180.0 70.029617 47023.0 73.96077 12467.0 79.019119 11946.0 79.055267 40853.0 80.026611 127657.0 81.034607 16017.0 84.603851 9578.0 89.039627 45152.0 91.05513 79912.0 92.387466 16525.0 93.034737 77550.0 93.070801 14850.0 95.013741 50187.0 95.050209 42374.0 98.024834 331239.0 102.048042 15733.0 103.055389 77992.0 104.297073 14246.0 107.050339 57893.0 108.021767 1174962.0 109.029556 8076139.0 110.024803 136037.0 115.055199 38398.0 116.051308 12706.0 117.03495 48260.0 117.061943 17862.0 117.07093 241679.0 118.066032 83344.0 119.050301 270266.0 121.029533 208157.0 121.065887 205136.0 122.024849 211793.0 123.045517 73082.0 124.040337 104175.0 130.04245 1863547.0 131.050354 17440.0 132.021606 43072.0 133.018784 21570.0 133.029572 464218.0 133.065842 53903.0 134.060699 22365.0 135.044907 222562.0 136.040329 60814.0 136.224472 11190.0 138.055832 46984.0 143.050278 702734.0 144.046494 16539.0 144.057983 75133.0 144.082123 61323.0 145.03035 220355.0 145.065964 5563052.0 146.025345 22355.0 146.03717 219576.0 146.060669 91274.0 147.045212 1402324.0 148.016678 889296.0 148.07782 15170.0 149.02475 13859.0 158.061157 41470.0 159.045105 548846.0 160.017853 14738.0 160.03981 35247.0 160.053284 190983.0 160.077087 54167.0 161.024734 23338.0 161.060883 654765.0 162.032516 89549.0 162.056168 66125.0 164.071075 112402.0 164.084946 11428.0 165.055511 51257.0 170.061203 16932.0 171.045258 288514.0 172.040329 67097.0 172.077347 18482.0 173.023315 82012.0 173.04747 102790.0 173.062012 12260.0 174.032394 1269600.0 175.040451 405209.0 175.064774 13206.0 176.034119 16267.0 186.055786 170017.0 187.040207 11164706.0 188.048111 4847569.0 188.070938 453631.0 189.055862 2995797.0 190.030136 16173.0 190.050995 161633.0 200.071716 231877.0 201.079498 123763.0 202.051056 3495351.0 202.086868 113982.0 203.057617 21523.0 204.067032 53542.0 206.02179 226634.0 213.042969 22985.0 214.028809 36861.0 214.050797 88254.0 214.087173 109644.0 215.035156 4310833.0 216.066818 23150.0 218.082886 22345.0 220.037567 878953.0 226.087326 194651.0 228.102219 85948.0 230.045822 634235.0 232.061081 172176.0 233.067596 76643.0 235.049423 49248.0 238.124573 24503.0 240.102982 46144.0 242.120941 80564.0 244.061478 48710.0 245.069748 15682.0 251.092575 15514.0 252.102722 141483.0 253.075272 22761.0 253.109009 22664.0 263.071808 13907.0 264.103027 19778.0 264.138672 14393.0 266.083435 48543.0 266.119019 114104.0 268.098114 230472.0 268.134338 216434.0 276.102386 47817.0 277.110809 161388.0 279.090515 130044.0 292.0979 45936.0 292.133606 444868.0 293.104492 73757.0 294.113678 332468.0 303.091583 18437.0 303.235992 56558.0 308.128326 15310.0 318.11496 83359.0 320.095276 35429.0 321.101227 398537.0 334.51358 20101.0 336.124512 33036814.0 337.748901 24018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118624 PEPMASS=360.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CC(O)=NCCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)12-19(23)21-10-9-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=FBHOQPSEXSIEEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118624 SCANS=16189 55.906761 5808.0 69.4254 5892.0 71.889603 5809.0 73.687263 5346.0 73.797363 5583.0 76.497208 7046.0 79.054314 11714.0 82.399544 7657.0 103.054443 24213.0 105.069847 221184.0 106.073418 8970.0 113.987801 5587.0 114.383919 7393.0 136.208694 9677.0 141.118652 7951.0 157.974792 6877.0 189.054184 14184.0 253.044434 25338.0 297.033295 78473.0 317.494385 7682.0 358.3508 7764.0 359.610321 26441.0 360.12027 22469116.0 360.620544 28095.0 361.902039 9886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118625 PEPMASS=673.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CC(O)=NCCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)12-19(23)21-10-9-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=FBHOQPSEXSIEEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118625 SCANS=16190 56.046711 3029.0 65.039284 13847.0 67.018417 3908.0 87.871437 3227.0 90.777153 3019.0 92.396088 3361.0 95.827591 3804.0 104.307137 2980.0 108.021744 28803.0 108.13343 2986.0 109.029549 217576.0 109.656189 2860.0 117.071228 3697.0 121.02932 3752.0 130.042618 24036.0 133.029785 7990.0 133.959488 3186.0 142.386337 3294.0 143.050613 6521.0 145.065857 135735.0 147.04538 22688.0 148.016357 21715.0 159.044739 5125.0 161.060989 7338.0 171.044739 4107.0 174.032944 22497.0 175.039368 4959.0 185.453659 3603.0 187.0401 225368.0 188.048203 85911.0 188.071548 14243.0 189.056015 101124.0 199.082611 3355.0 201.079865 4347.0 202.051422 61682.0 206.021606 3786.0 215.03508 147630.0 220.037552 21874.0 230.045792 7501.0 232.060944 3914.0 266.118439 3782.0 268.134216 7507.0 292.133911 21911.0 292.167084 3420.0 294.114258 13328.0 321.101013 18149.0 336.124298 1104384.0 412.630615 3546.0 453.671814 3645.0 458.763641 3238.0 533.233276 3572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118626 PEPMASS=335.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-6-(piperazinylmethyl)-1,3,5-trihydro-1,3-thiazolino[3,2-h]purine- 2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3scc(CN4CCNCC4)n32)n(C)c1=O INCHI=InChI=1S/C14H18N6O2S/c1-17-11-10(12(21)18(2)14(17)22)20-9(8-23-13(20)16-11)7-19-5-3-15-4-6-19/h8,15H,3-7H2,1-2H3 INCHIAUX=QBAXPCNWEPVYSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118626 SCANS=16191 56.01355 6786.0 56.050049 113907.0 57.057919 5188.0 66.034187 5525.0 68.049973 13348.0 70.065582 6953.0 73.041588 3065.0 77.283829 3743.0 80.049316 4303.0 82.995689 3405.0 83.018959 5325.0 83.024307 131754.0 83.029922 5121.0 83.060753 17036.0 84.068527 25899.0 85.07634 346621.0 86.083893 17561.0 87.092331 4055.0 93.044998 3609.0 99.001251 3553.0 99.091721 38565.0 106.064629 3407.0 106.399902 3434.0 109.07579 4370.0 120.055779 16536.0 123.000977 16081.0 123.091637 23996.0 124.099617 170062.0 125.017082 3767.0 125.106888 14110.0 131.047745 6499.0 134.048019 3420.0 137.016891 15108.0 148.050308 15605.0 150.99617 3308.0 152.02713 10561.0 152.044876 2994.0 164.02771 234427.0 164.101288 3144.0 165.011459 4296.0 166.043823 7015.0 177.03537 31051.0 178.043137 43393.0 179.051224 5976.0 180.022827 7423.0 192.022552 374529.0 193.054138 12191.0 194.038498 18790.0 205.05455 7804.0 205.072144 158329.0 208.017365 6188.0 210.033173 418487.0 217.308609 3364.0 221.049225 113905.0 234.021591 6154.0 237.042953 4816.0 248.025986 3576.0 249.044037 3994375.0 251.060013 15416.0 267.054382 95964.0 270.829865 3238.0 292.085876 4486.0 335.128265 2950157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118627 PEPMASS=357.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-6-(piperazinylmethyl)-1,3,5-trihydro-1,3-thiazolino[3,2-h]purine- 2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3scc(CN4CCNCC4)n32)n(C)c1=O INCHI=InChI=1S/C14H18N6O2S/c1-17-11-10(12(21)18(2)14(17)22)20-9(8-23-13(20)16-11)7-19-5-3-15-4-6-19/h8,15H,3-7H2,1-2H3 INCHIAUX=QBAXPCNWEPVYSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118627 SCANS=16192 50.448971 2450.0 66.515411 2358.0 92.37513 3338.0 157.967987 2167.0 254.480637 2705.0 257.806641 3056.0 295.242065 2431.0 357.110504 136397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118628 PEPMASS=340.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylergonovine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CO)N=C(O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118628 SCANS=16193 55.01828 21956.0 55.054619 34712.0 56.0499 45098.0 66.325958 3305.0 67.907463 3435.0 68.049797 6054.0 72.044632 13880.0 72.081123 122798.0 73.028763 5403.0 73.956757 4962.0 82.402023 4024.0 84.044243 16768.0 90.091454 134430.0 94.064987 8336.0 100.075417 6299.0 102.091476 4004.0 104.289001 4070.0 126.091263 117415.0 127.075111 4091.0 129.069489 7857.0 130.065216 19179.0 139.055481 4630.0 144.080612 20417.0 144.101776 50743.0 152.062546 8071.0 153.069458 60848.0 154.064713 71007.0 155.085083 4694.0 156.080338 29526.0 165.070053 36430.0 166.064896 5822.0 167.07225 137491.0 167.085358 19244.0 168.080597 154450.0 170.096222 4583.0 178.064407 8298.0 179.072784 22807.0 180.080475 1362844.0 181.06218 34433.0 181.088776 115170.0 182.082825 168673.0 182.096436 287803.0 182.122681 5033.0 183.090759 6736.0 190.064255 6611.0 191.072632 342051.0 192.08046 549573.0 193.073364 116344.0 194.040314 5031.0 194.060974 124037.0 194.096786 274457.0 195.105896 64066.0 196.112854 132695.0 197.106964 786027.0 205.075562 6368.0 206.061722 7089.0 206.082382 23715.0 206.097626 21586.0 207.046341 7504.0 207.067612 527393.0 207.091415 872882.0 208.075287 2813344.0 208.09903 1766751.0 209.106995 63530.0 220.075287 26607.0 220.09938 50528.0 221.106689 303824.0 222.093109 6448.0 222.114487 111088.0 223.122543 2976910.0 224.070984 6573.0 224.094269 74970.0 225.101852 96537.0 225.139908 12348.0 226.085388 4697.0 236.093735 24313.0 237.102097 5591.0 249.125549 6371.0 250.134125 21886.0 251.117294 87835.0 251.153564 29289.0 254.105209 25279.0 269.127136 87570.0 279.148743 154681.0 297.158966 601501.0 309.159515 15260.0 322.190979 96931.0 325.176819 40106.0 339.33548 3969.0 340.201111 5391867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118629 PEPMASS=362.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylergonovine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CO)N=C(O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118629 SCANS=16194 55.773479 2549.0 56.812569 2230.0 83.279999 2402.0 115.455681 2889.0 214.295074 2889.0 267.707825 2462.0 294.794403 2404.0 303.582642 2678.0 312.071625 2691.0 319.140808 54301.0 344.17334 9636.0 354.793976 2514.0 362.182953 671478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118630 PEPMASS=374.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methylergonovine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CO)N=C(O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118630 SCANS=16195 53.749969 2615.0 70.506508 2325.0 71.889267 2560.0 78.25515 1987.0 145.677307 2445.0 208.774551 3432.0 208.793533 8391.0 499.174377 2773.0 500.753357 2413.0 542.603027 2458.0 770.664368 2506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118631 PEPMASS=338.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methylergonovine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CO)N=C(O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1 INCHI=InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1 INCHIAUX=UNBRKDKAWYKMIV-QWQRMKEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118631 SCANS=16196 58.162849 2390.0 63.419861 2353.0 65.62944 2116.0 85.178726 2113.0 92.392677 2761.0 179.074966 3591.0 180.068344 12858.0 180.082489 9057.0 195.092163 2545.0 207.092926 4841.0 221.109528 2884.0 223.123718 14027.0 317.83197 2241.0 338.187256 88796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118632 PEPMASS=483.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4. 4.0]dec-3-yl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cc(C)ccc2C)cc(OC)c1OC INCHI=InChI=1S/C28H38N2O5/c1-18-9-10-19(2)22(14-18)29-25(31)17-30-13-12-28(32)11-7-6-8-21(28)26(30)20-15-23(33-3)27(35-5)24(16-20)34-4/h9-10,14-16,21,26,32H,6-8,11-13,17H2,1-5H3,(H,29,31) INCHIAUX=MGXWFQMOWOODPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118632 SCANS=16197 56.04998 574148.0 58.065498 5580.0 65.038971 14011.0 66.751083 3972.0 67.054642 215493.0 68.049713 5722.0 69.070633 4061.0 74.096947 3806.0 79.054329 50687.0 80.541199 3625.0 81.070107 49684.0 81.404259 3280.0 84.044609 36102.0 89.883057 3374.0 91.054314 75904.0 93.069817 17007.0 103.053879 4745.0 105.069946 31997.0 106.077957 7417.0 107.048897 5539.0 107.072746 43068.0 107.08532 51175.0 108.844803 3430.0 109.100952 48432.0 110.060028 28870.0 110.096313 4163.0 117.06974 4535.0 118.666878 3593.0 119.072746 6785.0 119.085388 73068.0 121.06459 4110.0 122.096413 1035096.0 123.043251 5956.0 123.080322 8309.0 132.080521 6813.0 133.088058 7749.0 134.096405 3678343.0 135.103333 3393.0 136.051559 19193.0 136.112183 5385.0 137.059769 18911.0 138.067291 22607.0 147.067581 4496.0 148.05191 80265.0 148.075363 4118.0 148.111984 238195.0 151.038986 6957.0 151.075516 18575.0 154.062744 32007.0 160.113327 4419.0 162.055435 44854.0 162.091232 51371.0 165.055466 4209.0 166.062363 152994.0 167.070419 19767.0 169.085846 16030.0 170.260574 3585.0 173.108521 7652.0 176.083832 32417.0 177.078217 213120.0 177.095169 7928.0 178.049423 8118.0 179.117752 263154.0 180.078308 14009.0 181.085846 987790.0 188.082336 5341.0 189.055481 5470.0 189.090591 5370.0 191.117752 699313.0 192.07843 16027.0 193.073029 4262.0 195.101257 13001.0 201.091354 17121.0 202.099442 26341.0 204.07843 7620.0 205.13356 791971.0 207.101028 46453.0 208.096771 36073.0 213.090393 4275.0 213.126999 7691.0 215.106277 7464.0 219.101273 19557.0 221.116653 4082.0 228.113342 17378.0 229.122452 37102.0 230.129791 19447.0 231.101196 4532.0 233.117233 25118.0 241.122375 15323.0 243.128235 3986.0 244.145859 46541.0 245.117966 4564.0 256.13739 25789.0 258.149628 4613.0 261.148682 30510.0 270.14743 26310.0 272.136993 4046.0 273.147644 4277.0 274.143219 16322.0 275.163788 95979.0 279.159729 7075.0 284.16449 51677.0 285.171814 19574.0 286.143311 25933.0 287.164276 122784.0 288.160156 22161.0 293.174835 5175.0 300.158813 13358.0 302.174957 19957.0 316.190704 67233.0 334.200836 53635.0 357.179901 30214.0 465.274261 1097105.0 483.28479 1336179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118633 PEPMASS=527.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4. 4.0]dec-3-yl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cc(C)ccc2C)cc(OC)c1OC INCHI=InChI=1S/C28H38N2O5/c1-18-9-10-19(2)22(14-18)29-25(31)17-30-13-12-28(32)11-7-6-8-21(28)26(30)20-15-23(33-3)27(35-5)24(16-20)34-4/h9-10,14-16,21,26,32H,6-8,11-13,17H2,1-5H3,(H,29,31) INCHIAUX=MGXWFQMOWOODPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118633 SCANS=16198 52.326382 2539.0 73.510612 2607.0 82.029663 26199.0 94.725456 2671.0 114.954941 2931.0 120.081902 145882.0 123.026154 2660.0 140.640106 2645.0 143.11763 2887.0 162.092514 4337.0 164.072357 4373.0 177.10379 5899.0 185.454742 3244.0 203.119202 30501.0 289.134705 3604.0 381.834778 2671.0 481.271179 254247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118634 PEPMASS=505.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4. 4.0]dec-3-yl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cc(C)ccc2C)cc(OC)c1OC INCHI=InChI=1S/C28H38N2O5/c1-18-9-10-19(2)22(14-18)29-25(31)17-30-13-12-28(32)11-7-6-8-21(28)26(30)20-15-23(33-3)27(35-5)24(16-20)34-4/h9-10,14-16,21,26,32H,6-8,11-13,17H2,1-5H3,(H,29,31) INCHIAUX=MGXWFQMOWOODPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118634 SCANS=16199 53.201408 2519.0 60.167252 2832.0 68.525818 2763.0 73.968559 3061.0 123.237602 2862.0 137.224091 2881.0 189.051804 5794.0 213.099548 3668.0 270.752991 2863.0 292.079803 2715.0 323.013428 3084.0 487.257538 6611.0 505.266602 3189002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118635 PEPMASS=517.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4. 4.0]dec-3-yl]acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2cc(C)ccc2C)cc(OC)c1OC INCHI=InChI=1S/C28H38N2O5/c1-18-9-10-19(2)22(14-18)29-25(31)17-30-13-12-28(32)11-7-6-8-21(28)26(30)20-15-23(33-3)27(35-5)24(16-20)34-4/h9-10,14-16,21,26,32H,6-8,11-13,17H2,1-5H3,(H,29,31) INCHIAUX=MGXWFQMOWOODPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118635 SCANS=16200 50.674671 2501.0 56.050709 2243.0 59.52663 2324.0 62.901421 2479.0 75.560211 2555.0 80.436996 2469.0 92.39888 4145.0 95.1483 2799.0 115.571747 3151.0 136.241791 2915.0 162.689117 2852.0 195.181747 2951.0 204.016312 3268.0 222.327301 2564.0 478.448792 2846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118636 PEPMASS=368.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-furylcarbonylamino)phenyl 3,4-dimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1OC INCHI=InChI=1S/C20H17NO6/c1-24-16-9-8-13(11-18(16)25-2)20(23)27-15-6-3-5-14(12-15)21-19(22)17-7-4-10-26-17/h3-12H,1-2H3,(H,21,22) INCHIAUX=AQFMQERKASEFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118636 SCANS=16201 51.02356 10723.0 52.527382 2686.0 53.03907 111466.0 55.018219 4677.0 65.03904 25540.0 66.046753 67978.0 67.054482 4369.0 68.025909 5554.0 68.997513 27734.0 69.033989 20725.0 71.436081 2861.0 76.031776 2931.0 77.038696 22053.0 78.046967 3518.0 79.012962 3431.0 79.018257 15432.0 79.054497 269912.0 81.033699 20006.0 81.070068 49741.0 82.041428 15996.0 83.049141 4712.0 85.028549 4924.0 91.054153 18152.0 92.025703 17271.0 94.041412 159098.0 95.012627 15161.0 95.049408 36854.0 97.028442 6261.0 98.036324 38189.0 99.044739 3360.0 105.033653 27297.0 105.044647 7334.0 107.012688 6067.0 107.049423 21665.0 109.028427 60966.0 109.056313 5266.0 109.064774 137714.0 111.00782 30296.0 113.0597 3595.0 121.028618 27471.0 122.036102 189680.0 126.031036 102468.0 135.044357 10712.0 137.023376 24577.0 137.059204 5158.0 141.054794 31128.0 150.701492 2962.0 154.025864 17971.0 155.07016 150513.0 157.991745 3313.0 165.05455 4398257.0 213.029144 3410.0 230.04483 4417.0 368.112976 27388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118637 PEPMASS=390.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-furylcarbonylamino)phenyl 3,4-dimethoxybenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1OC INCHI=InChI=1S/C20H17NO6/c1-24-16-9-8-13(11-18(16)25-2)20(23)27-15-6-3-5-14(12-15)21-19(22)17-7-4-10-26-17/h3-12H,1-2H3,(H,21,22) INCHIAUX=AQFMQERKASEFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118637 SCANS=16202 64.577164 2977.0 66.747307 2941.0 92.379753 2639.0 92.386147 2976.0 108.351959 3233.0 108.657387 2632.0 117.617523 2553.0 136.218475 3159.0 163.777588 3093.0 216.876648 2822.0 223.175949 3330.0 226.910828 2689.0 375.07193 5677.0 390.094269 4045819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118638 PEPMASS=366.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-furylcarbonylamino)phenyl 3,4-dimethoxybenzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1OC INCHI=InChI=1S/C20H17NO6/c1-24-16-9-8-13(11-18(16)25-2)20(23)27-15-6-3-5-14(12-15)21-19(22)17-7-4-10-26-17/h3-12H,1-2H3,(H,21,22) INCHIAUX=AQFMQERKASEFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118638 SCANS=16203 56.99194 2333.0 62.262119 2315.0 65.998367 2441.0 67.018562 122077.0 86.002403 2504.0 87.925194 11380.0 89.704178 2005.0 92.023323 2374.0 103.920273 16799.0 104.31324 2658.0 111.008713 3040.0 121.029251 3752.0 123.045486 4139.0 134.024872 47174.0 144.04509 3160.0 146.985703 2465.0 155.235992 2838.0 172.040726 8557.0 173.048157 15810.0 174.95546 3215.0 181.050339 3996.0 196.040482 5488.0 197.048172 15397.0 200.035736 13928.0 201.043854 18222.0 202.050964 10265.0 208.54599 11834.0 216.066406 5660.0 224.035202 14645.0 228.030243 5681.0 229.912094 3697.0 240.029312 3073.0 241.037659 4478.0 254.045944 4769.0 264.06723 4243.0 268.025208 4529.0 280.060577 2706.0 282.040619 5095.0 292.062378 10319.0 294.445862 2668.0 297.899689 3821.0 298.071442 8708.0 307.047913 10173.0 308.057251 5483.0 322.07251 3309.0 335.044312 4357.0 336.050964 11914.0 350.065582 4145.0 351.07254 4848.0 366.09845 323504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118639 PEPMASS=523.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(3 ,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C31H42N2O5/c1-6-32(7-2)24-14-12-23(13-15-24)29-25-10-8-9-17-31(25,35)18-19-33(29)28(34)16-11-22-20-26(36-3)30(38-5)27(21-22)37-4/h11-16,20-21,25,29,35H,6-10,17-19H2,1-5H3/b16-11+ INCHIAUX=UYBVBFZQKLNELJ-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118639 SCANS=16204 51.311272 3297.0 67.05455 13368.0 79.054398 4187.0 91.054382 48552.0 103.054268 3061.0 103.502708 3458.0 104.296921 3349.0 105.069504 5936.0 106.065178 4183.0 107.048927 3566.0 109.101273 11195.0 119.049103 62274.0 132.067795 4172.0 133.064728 5531.0 134.096268 34176.0 135.044052 5641.0 135.079987 5212.0 136.052322 25593.0 136.062469 4016.0 136.111923 25174.0 136.217819 3574.0 137.059525 7401.0 147.044434 33503.0 147.091888 2989.0 148.051743 7039.0 148.075272 16110.0 148.112274 5394.0 149.060028 3599.0 151.075348 78131.0 154.122345 42134.0 160.112015 6179.0 161.059204 6764.0 161.106918 17746.0 162.067398 54710.0 162.12767 33871.0 163.038971 34760.0 163.074707 17050.0 164.046082 6190.0 165.054626 6808.0 168.713577 2886.0 175.03949 29998.0 175.122498 12980.0 176.046494 19852.0 177.054611 26627.0 178.0625 52164.0 179.07019 577637.0 180.078064 6862.0 189.054367 19257.0 190.042297 5889.0 190.062286 230956.0 191.034836 54720.0 191.070206 244730.0 193.085922 147151.0 193.1026 3303.0 194.093552 122995.0 206.057159 79129.0 207.065079 42838.0 217.134613 4305.0 218.883499 3220.0 221.080719 649069.0 222.088654 75461.0 228.137787 3274.0 239.153976 4512.0 253.168045 3754.0 255.185501 133929.0 256.203247 3849.0 271.180176 40843.0 273.195801 224439.0 281.162964 4378.0 283.215271 12301.0 285.232086 14371.0 296.164276 17615.0 298.143829 27922.0 301.227539 16191.0 311.184906 6164.0 369.180969 7438.0 374.195465 37195.0 381.181 4273.0 395.193695 6942.0 505.305878 6046.0 523.316223 1229751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118640 PEPMASS=262.162 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(3 ,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C31H42N2O5/c1-6-32(7-2)24-14-12-23(13-15-24)29-25-10-8-9-17-31(25,35)18-19-33(29)28(34)16-11-22-20-26(36-3)30(38-5)27(21-22)37-4/h11-16,20-21,25,29,35H,6-10,17-19H2,1-5H3/b16-11+ INCHIAUX=UYBVBFZQKLNELJ-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118640 SCANS=16205 55.146999 2316.0 57.556351 2228.0 67.054482 14797.0 72.005142 2362.0 72.698921 2244.0 79.054367 3644.0 81.329483 2221.0 91.054283 4644.0 92.375183 2568.0 92.387123 2512.0 94.064888 3095.0 102.046158 3349.0 106.064659 3814.0 107.049072 10112.0 109.101173 4594.0 111.558357 2750.0 118.041313 3161.0 118.669212 2656.0 119.048927 10962.0 119.085564 3117.0 121.064667 2818.0 121.088417 9917.0 122.096527 41273.0 130.041382 5759.0 131.048721 3119.0 132.057114 4382.0 132.068039 34784.0 132.079346 5407.0 133.06546 4211.0 133.075974 11228.0 134.096283 58812.0 135.043808 16016.0 136.112122 18470.0 147.043808 37332.0 147.092087 3480.0 147.104263 16326.0 148.051498 4116.0 148.100037 18957.0 149.059586 13487.0 149.107361 18937.0 150.127731 4644.0 154.122955 3120.0 161.059128 4561.0 161.107269 215857.0 162.06723 37248.0 162.11264 13365.0 162.128494 2978.0 163.038895 49418.0 163.074295 5457.0 175.038879 32808.0 175.122894 16459.0 176.046219 11226.0 177.054108 11577.0 177.138229 10645.0 178.062515 56036.0 181.085876 14703.0 189.05452 5750.0 190.062302 138158.0 190.146851 4112.0 191.033844 54627.0 191.068314 13435.0 192.038757 4363.0 193.085922 79172.0 198.127792 10063.0 206.057571 51701.0 209.267197 4475.0 212.143509 3993.0 213.138489 3055.0 214.145081 8923.0 221.080719 714504.0 222.084091 42362.0 226.158936 14648.0 227.151978 21957.0 228.160751 4421.0 255.185226 40344.0 256.190155 20577.0 257.20163 12507.0 285.232147 452798.0 286.235352 37265.0 303.242859 216231.0 304.245605 15463.0 356.977051 2623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118641 PEPMASS=355.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-octyltridecanedioic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KGDFFRUWAGMXRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118641 SCANS=16206 56.197559 27125.0 57.034031 23693.0 58.430389 21288.0 59.870319 21701.0 66.743668 30270.0 70.925484 25353.0 71.474838 25097.0 92.379646 32041.0 107.876709 23019.0 118.274757 22812.0 153.128876 58483.0 169.159744 133067.0 181.159973 315448.0 187.757935 25143.0 193.159439 34263.0 201.561325 28082.0 213.528549 27058.0 291.267761 130841.0 293.285278 7388897.0 309.282135 176956.0 311.295197 315460.0 337.27533 28961546.0 355.285736 76491688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118642 PEPMASS=357.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-octyltridecanedioic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KGDFFRUWAGMXRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118642 SCANS=16207 50.989281 2297.0 55.054741 3665.0 57.070412 5083.0 59.169689 2165.0 66.734444 2705.0 67.054619 9023.0 69.070198 11413.0 71.085823 3485.0 73.942657 2331.0 81.070259 5217.0 83.085716 5190.0 86.477966 2283.0 90.976883 4632.0 93.069893 3243.0 95.085602 11067.0 104.272171 2631.0 107.085251 2528.0 109.101387 2736.0 119.71933 2068.0 121.101372 2375.0 148.533142 2320.0 161.974579 2447.0 193.688858 2352.0 208.728455 4032.0 208.748611 3714.0 220.932892 4706.0 293.283325 4276.0 311.291565 3752.0 321.278381 9648.0 327.075256 2442.0 341.092621 12004.0 357.124603 32054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118643 PEPMASS=339.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-octyltridecanedioic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KGDFFRUWAGMXRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118643 SCANS=16208 53.0028 2716.0 55.054729 61272.0 57.070381 88046.0 66.735046 2626.0 67.051239 3239.0 67.054657 42094.0 69.07029 90950.0 71.085938 64814.0 75.026398 3386.0 79.054527 18377.0 81.070137 52382.0 82.390053 3278.0 83.049469 4162.0 83.085907 53708.0 85.101463 29365.0 87.019867 2603.0 92.369118 2814.0 93.069992 37938.0 95.085693 46316.0 97.064972 21934.0 97.10125 38714.0 99.080383 3197.0 102.27478 2228.0 107.085678 32313.0 109.10099 23037.0 111.080353 9527.0 111.116631 10284.0 115.075478 2640.0 121.101357 25726.0 123.117027 4962.0 125.096046 15897.0 129.090714 4997.0 135.116623 22544.0 137.132568 2533.0 139.111038 14676.0 143.106644 2355.0 149.132507 15045.0 151.148026 2694.0 153.12706 12016.0 163.147629 12312.0 167.143051 13357.0 168.805344 2356.0 171.13736 2896.0 177.163544 9372.0 181.157837 10112.0 185.154175 3155.0 191.179306 3253.0 195.173965 3020.0 205.194458 4635.0 209.190094 4362.0 210.092865 3035.0 210.111465 4133.0 225.36084 2445.0 241.542191 2537.0 275.271851 27127.0 293.283508 33472.0 339.270111 3633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118644 PEPMASS=711.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-octyltridecanedioic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-10-13-16-19(21(24)25)17-14-11-8-6-7-9-12-15-18-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KGDFFRUWAGMXRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118644 SCANS=16209 53.764549 2636.0 104.293907 5098.0 201.128204 3413.0 293.283997 16720.0 337.274994 64845.0 355.285553 134875.0 439.238037 4283.0 578.76825 3320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118645 PEPMASS=180.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=fusaric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1ccc(C(=O)O)nc1 INCHI=InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) INCHIAUX=DGMPVYSXXIOGJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118645 SCANS=16210 54.03442 24390.0 55.05463 79548.0 56.049881 97771.0 61.011101 149133.0 65.038918 651198.0 67.054558 218240.0 68.049797 55063.0 78.997147 17310.0 79.05442 1075803.0 80.044594 18527.0 80.049683 367792.0 81.070107 211814.0 82.407227 13155.0 91.054268 648256.0 92.049507 6637008.0 92.436867 11985.0 93.057243 224373.0 93.069847 445763.0 94.064941 216660.0 97.007263 24842.0 104.286301 13675.0 105.05732 30615.0 105.069649 206374.0 106.064972 741455.0 107.085426 746052.0 109.037376 12242.0 109.05265 74870.0 110.060242 92332.0 115.054062 682063.0 117.06971 1152065.0 118.064911 193607.0 119.072762 845460.0 124.075523 113232.0 132.080566 592478.0 133.08786 20244.0 134.096237 610291.0 139.000092 15497.0 151.098007 14044.0 151.610535 12413.0 151.623093 17802.0 152.106812 36355668.0 152.592789 19838.0 152.605118 14070.0 153.111237 23828.0 154.110901 84388.0 156.974609 21498.0 157.010834 295675.0 174.984848 314310.0 175.122284 89434.0 180.101608 18222318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118646 PEPMASS=297.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cryptotanshinone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C INCHI=InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 INCHIAUX=GVKKJJOMQCNPGB-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118646 SCANS=16211 64.374741 2947.0 66.74205 3258.0 67.054703 3919.0 69.069893 3686.0 73.951187 4721.0 77.958443 2366.0 81.070107 5565.0 84.959381 4223.0 88.883949 2421.0 91.344292 2568.0 95.085609 6238.0 104.283447 4586.0 106.53022 2610.0 109.10099 6275.0 118.6493 2932.0 129.954269 2760.0 135.665634 2999.0 165.069565 4153.0 166.076706 3298.0 167.085052 3951.0 169.100769 3458.0 179.084457 9083.0 181.064392 3753.0 181.101257 35495.0 183.080704 11010.0 183.117035 3040.0 185.095276 24759.0 191.085129 4266.0 193.100891 17340.0 194.108322 9976.0 195.079498 21713.0 195.116653 11509.0 197.05983 6154.0 197.095566 30250.0 205.101059 2716.0 207.081268 10117.0 208.088104 12781.0 208.123383 21377.0 209.095825 80509.0 209.132339 12569.0 211.074493 13622.0 213.090347 5306.0 218.108643 11202.0 219.080338 4173.0 221.059372 10159.0 221.095245 17762.0 222.103622 40168.0 223.073944 4242.0 223.111038 20034.0 223.14772 41197.0 224.084076 3424.0 225.090744 11940.0 227.069763 31386.0 227.106857 3991.0 227.143204 3841.0 233.132431 27916.0 235.074463 16002.0 235.112579 2905.0 236.08255 17205.0 236.119476 43823.0 237.090286 76052.0 237.126755 38323.0 238.098068 19575.0 239.069656 42844.0 239.107727 3108.0 240.07811 4591.0 241.085358 19337.0 246.10376 6610.0 249.090179 42580.0 250.098297 40304.0 251.109497 20142.0 251.142502 428970.0 253.085526 36971.0 254.093307 387129.0 255.100418 21875.0 256.108185 3878.0 261.127625 27442.0 263.106018 4755.0 264.113678 74139.0 267.101349 71978.0 268.109039 194400.0 269.121399 3020.0 269.152832 19795.0 279.137299 276654.0 279.230804 5731.0 282.097351 6214.0 282.12442 256900.0 297.147949 1727825.0 425.092438 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118647 PEPMASS=319.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cryptotanshinone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C INCHI=InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1 INCHIAUX=GVKKJJOMQCNPGB-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118647 SCANS=16212 54.962631 9911.0 86.865623 10932.0 92.229942 11080.0 92.374001 12942.0 214.483658 13203.0 304.104218 16623.0 317.660828 18582.0 319.12973 29614512.0 320.608429 16071.0 337.140625 170751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118648 PEPMASS=265.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[1-benzylindol-2-yl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1cc2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C17H16N2O/c18-17(20)11-15-10-14-8-4-5-9-16(14)19(15)12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,18,20) INCHIAUX=JXWYZYYAIDZMBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118648 SCANS=16213 65.038902 81814.0 73.949089 4506.0 85.812553 3562.0 91.054314 3945211.0 92.049599 3350.0 103.054108 11296.0 104.279587 3408.0 111.48687 2745.0 115.053757 21288.0 117.07016 2813.0 130.065079 85656.0 142.065048 226995.0 143.073303 6641.0 144.08046 6023.0 157.051971 18084.0 160.075684 15395.0 170.059677 35749.0 173.071976 3639.0 174.078415 18330.0 178.077667 42555.0 179.085205 48004.0 187.086243 167214.0 187.10495 6020.0 193.101379 22160.0 202.078033 4726.0 203.085114 94820.0 204.079803 103744.0 204.097672 3668.0 205.088211 217382.0 206.096207 377074.0 217.087616 3372.0 218.096176 105579.0 219.103897 47834.0 220.111755 2313461.0 221.11499 11373.0 248.076584 3474.0 248.083939 2996.0 248.106232 138930.0 265.132996 942313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118649 PEPMASS=287.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[1-benzylindol-2-yl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1cc2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C17H16N2O/c18-17(20)11-15-10-14-8-4-5-9-16(14)19(15)12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,18,20) INCHIAUX=JXWYZYYAIDZMBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118649 SCANS=16214 51.412399 2195.0 52.13092 2245.0 54.85878 1958.0 91.054314 3883.0 104.28965 2671.0 117.368912 2113.0 118.663353 2384.0 123.768967 2070.0 153.555481 2138.0 169.075165 4220.0 208.215607 2500.0 215.651062 2299.0 287.11496 548157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118650 PEPMASS=263.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[1-benzylindol-2-yl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1cc2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C17H16N2O/c18-17(20)11-15-10-14-8-4-5-9-16(14)19(15)12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,18,20) INCHIAUX=JXWYZYYAIDZMBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118650 SCANS=16215 50.09341 2185.0 50.477219 2241.0 65.097687 1872.0 69.384331 2440.0 75.975357 2279.0 82.414139 2491.0 92.995857 9463.0 98.326027 2347.0 108.087219 2396.0 136.237228 2207.0 142.066422 10827.0 161.047836 2636.0 168.989365 10480.0 174.741989 2435.0 189.903198 2225.0 205.089935 10551.0 219.105438 3713.0 220.113449 260336.0 234.64238 2464.0 242.986588 66768.0 252.103821 22245.0 262.992432 13943.0 263.119171 132799.0 392.708832 2364.0 434.868347 2514.0 511.957764 2578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118651 PEPMASS=299.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[1-benzylindol-2-yl]acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1cc2ccccc2n1Cc1ccccc1 INCHI=InChI=1S/C17H16N2O/c18-17(20)11-15-10-14-8-4-5-9-16(14)19(15)12-13-6-2-1-3-7-13/h1-10H,11-12H2,(H2,18,20) INCHIAUX=JXWYZYYAIDZMBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118651 SCANS=16216 53.325279 2402.0 56.729328 2221.0 66.751831 2383.0 80.91674 4646.0 94.925247 3029.0 114.245728 2175.0 118.668648 2909.0 121.952377 2149.0 122.183838 2021.0 129.999405 2459.0 157.993515 2629.0 204.989548 8330.0 205.134735 2163.0 232.98584 2671.0 254.988861 2756.0 278.986877 10616.0 296.075348 2309.0 298.990631 13318.0 299.187042 8627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118652 PEPMASS=315.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,5-dimethoxy-3-oxohydroisobenzofuranyl)pentane-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C(C(C)=O)C(C)=O INCHI=InChI=1S/C15H16O6/c1-7(16)11(8(2)17)13-9-5-6-10(19-3)14(20-4)12(9)15(18)21-13/h5-6,11,13H,1-4H3 INCHIAUX=QOWBQEQASKWPPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118652 SCANS=16217 73.961166 15049.0 76.58889 13716.0 79.054527 33771.0 91.082542 13425.0 93.122482 12901.0 94.597816 13578.0 97.713882 14586.0 103.945877 13546.0 104.290367 13080.0 107.049202 57808.0 109.028381 64402.0 121.028053 30954.0 135.043884 187699.0 136.224838 16854.0 137.023636 17715.0 149.02301 19924.0 150.031387 50811.0 151.122711 14632.0 161.035446 14670.0 163.03891 430423.0 165.01825 16259.0 176.045502 25844.0 178.02597 87339.0 191.070175 86792.0 193.049515 2160628.0 199.713394 15887.0 273.072968 186071.0 300.058075 25180.0 313.633179 17267.0 315.083496 26811484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118653 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4,5-dimethoxy-3-oxohydroisobenzofuranyl)pentane-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C(C(C)=O)C(C)=O INCHI=InChI=1S/C15H16O6/c1-7(16)11(8(2)17)13-9-5-6-10(19-3)14(20-4)12(9)15(18)21-13/h5-6,11,13H,1-4H3 INCHIAUX=QOWBQEQASKWPPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118653 SCANS=16218 60.544731 2064.0 70.30011 2748.0 76.878601 2253.0 79.054367 4235.0 84.959717 4089.0 102.04641 13119.0 103.05442 2634.0 107.049026 5858.0 109.028519 13024.0 117.650917 2430.0 121.028709 3350.0 130.041367 89504.0 131.048676 6030.0 133.064575 3787.0 135.044464 19395.0 136.21933 3982.0 137.023529 4464.0 147.043976 107268.0 148.051849 80604.0 149.023849 5622.0 150.031815 4536.0 158.036148 35742.0 159.04393 2738.0 159.459808 3569.0 161.059372 3713.0 163.039078 36048.0 163.075287 2805.0 169.012924 3102.0 176.046814 572151.0 178.026367 4930.0 191.070236 1759752.0 193.049515 275946.0 200.046555 11998.0 212.088135 2390.0 215.070328 34748.0 233.080872 122804.0 251.091095 5302.0 293.135864 4943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118654 PEPMASS=291.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4,5-dimethoxy-3-oxohydroisobenzofuranyl)pentane-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)OC2C(C(C)=O)C(C)=O INCHI=InChI=1S/C15H16O6/c1-7(16)11(8(2)17)13-9-5-6-10(19-3)14(20-4)12(9)15(18)21-13/h5-6,11,13H,1-4H3 INCHIAUX=QOWBQEQASKWPPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118654 SCANS=16219 55.181141 2878.0 57.033981 23452.0 64.687523 2461.0 112.912872 2486.0 118.992348 2682.0 130.992523 13301.0 131.050125 12071.0 145.065979 41042.0 146.037643 13991.0 147.045395 12606.0 147.082138 4438.0 151.473541 2695.0 160.017471 3169.0 173.061234 5065.0 174.032288 242876.0 175.040176 151387.0 186.999832 4358.0 189.03653 4222.0 189.055771 127252.0 190.063675 5379.0 191.342148 2637.0 199.811951 2616.0 202.027283 1121672.0 203.071228 2837.0 204.078995 20347.0 205.086899 117481.0 216.042511 4474.0 217.050674 1254104.0 222.053711 4165.0 231.066315 17746.0 232.074142 1003721.0 246.981476 14658.0 247.097458 279946.0 249.076111 3766.0 274.025787 3105.0 291.009918 6650.0 291.087463 17227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118655 PEPMASS=375.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-naphthyloxy)-4-oxochromen-7-yl 2-methylpropanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 INCHI=InChI=1S/C23H18O5/c1-14(2)23(25)28-18-9-10-19-20(12-18)26-13-21(22(19)24)27-17-8-7-15-5-3-4-6-16(15)11-17/h3-14H,1-2H3 INCHIAUX=AUDVQGRPHFNHPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118655 SCANS=16220 55.018181 3411.0 65.039124 30528.0 65.40696 3446.0 66.359154 3051.0 66.736397 3746.0 68.997467 22316.0 70.915741 3704.0 81.033653 19258.0 82.040688 3058.0 90.976448 6628.0 93.033798 3780.0 95.012589 4933.0 102.046249 6036.0 103.054169 310007.0 115.054153 126096.0 121.028351 472487.0 127.05378 56764.0 128.061996 1954011.0 130.040405 3569.0 131.048843 15693.0 133.027679 4168.0 134.035782 12602.0 137.02327 544645.0 139.053925 38937.0 141.069809 189482.0 143.049179 15482.0 144.056885 159677.0 145.064728 131246.0 149.023239 368271.0 155.048752 271974.0 155.060654 184311.0 162.031219 18217.0 165.070633 26065.0 167.033951 383279.0 167.049088 62882.0 168.056702 28802.0 169.064667 74198.0 178.077866 15002.0 179.034317 47996.0 179.085022 36343.0 181.100525 22406.0 183.044312 6506.0 191.086594 3902.0 193.101196 18090.0 195.04361 48391.0 196.052551 4874.0 202.076965 23780.0 203.085464 76502.0 206.072968 3489.0 207.080154 36260.0 208.183319 3857.0 215.084717 14111.0 219.081039 5454.0 221.059326 7435.0 221.09581 41865.0 231.056198 6993.0 231.080231 138788.0 232.087585 5946.0 234.06662 26361.0 235.074997 35898.0 247.075531 19710.0 249.090591 97447.0 258.068359 6041.0 259.07486 68941.0 260.081421 3937.0 262.060974 3791.0 263.070618 24654.0 276.077759 72936.0 277.085449 128270.0 287.069641 103982.0 305.080322 5559041.0 375.121948 424074.0 378.303497 3518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118656 PEPMASS=397.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-naphthyloxy)-4-oxochromen-7-yl 2-methylpropanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 INCHI=InChI=1S/C23H18O5/c1-14(2)23(25)28-18-9-10-19-20(12-18)26-13-21(22(19)24)27-17-8-7-15-5-3-4-6-16(15)11-17/h3-14H,1-2H3 INCHIAUX=AUDVQGRPHFNHPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118656 SCANS=16221 58.031879 2796.0 66.054916 3979.0 67.282204 2615.0 104.275581 3730.0 119.085869 25230.0 326.058289 3334.0 327.061981 145055.0 327.104645 5798.0 368.08847 3465.0 395.067688 2880.0 397.104279 2397307.0 415.115295 13732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118657 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Methoxysalicylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)c(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) INCHIAUX=MRIXVKKOHPQOFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118657 SCANS=16222 54.858799 17094.0 80.026482 2786155.0 80.314857 16679.0 81.034363 38103.0 86.806168 19669.0 87.821907 17348.0 89.029808 16457.0 92.397476 20219.0 104.309509 22111.0 107.728157 39283.0 108.021568 51701284.0 108.315666 58508.0 123.044991 18261060.0 136.235825 28144.0 152.011215 1820195.0 166.470947 19826.0 167.034668 16447526.0 189.862808 17572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118658 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Methoxysalicylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)c(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) INCHIAUX=MRIXVKKOHPQOFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118658 SCANS=16223 56.965099 5164.0 58.222919 2108.0 60.013191 2558.0 65.039093 22387.0 65.562958 3322.0 67.054543 14138.0 68.052307 2484.0 68.997551 2990.0 71.367844 2485.0 72.937759 3165.0 73.611214 2384.0 73.948891 4034.0 81.070213 3699.0 83.049828 3832.0 84.960007 9272.0 86.956001 37505.0 86.964233 25224.0 95.049263 232620.0 104.272568 2700.0 104.27993 4907.0 104.965881 3469.0 108.020126 26449.0 109.064484 3288.0 110.035988 13754.0 111.043716 3826.0 113.963707 10437.0 121.970459 3082.0 123.044098 43406.0 125.059883 18798.0 131.973709 4369.0 136.015686 5672.0 138.874115 2828.0 141.054672 3090.0 151.039032 4660900.0 159.005157 2605.0 169.049591 666777.0 198.746262 2537.0 232.903488 2372.0 238.132187 3359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118659 PEPMASS=151.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Methoxysalicylic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)c(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) INCHIAUX=MRIXVKKOHPQOFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118659 SCANS=16224 55.01857 5642.0 64.474907 2459.0 65.039062 72395.0 67.054649 48230.0 68.952538 29676.0 68.982643 10814.0 68.997704 10346.0 72.937897 2902.0 79.018311 2647.0 80.025948 10168.0 80.290573 2323.0 80.444527 2126.0 81.069962 3545.0 82.014137 16237.0 82.392082 2468.0 86.992844 20166.0 89.465523 3950.0 92.371048 2461.0 95.049294 578298.0 98.471008 5801.0 100.024353 43981.0 100.622581 2572.0 102.261772 2876.0 105.003418 30270.0 107.476097 20757.0 108.020607 85506.0 110.008713 4239.0 110.03643 16249.0 111.043877 5324.0 116.481171 22733.0 118.035294 19786.0 118.983963 2637.0 121.038986 2914.0 122.018517 3128.0 123.044113 77945.0 127.990257 2415.0 128.019287 66299.0 136.015747 11390.0 141.054413 10716.0 146.030228 16509.0 151.039078 2487693.0 154.907791 2805.0 169.049591 3735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118660 PEPMASS=331.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-3-1-2-9(6-10)15-12-5-4-11(23)7-14(12)24-16(22)13(15)8-21/h1-7,15,23H,22H2 INCHIAUX=GPSVOIMROLVWKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118660 SCANS=16225 52.539421 2687.0 55.510609 2088.0 61.17923 2252.0 65.01416 3944.0 68.995331 2466.0 70.832642 2418.0 85.475662 2236.0 118.029404 5575.0 118.654213 2222.0 130.992645 4763.0 149.371826 2410.0 159.030502 2368.0 161.787659 2180.0 180.989319 13382.0 185.034744 5284.0 216.989441 9796.0 233.059143 3657.0 244.985168 9416.0 260.068359 5604.0 261.052887 13026.0 262.049042 22241.0 265.048309 4553.0 266.987091 3013.0 277.047913 17362.0 290.043365 89949.0 291.051086 85319.0 303.035431 2875.0 304.059143 49104.0 310.976227 4482.0 314.045197 24128.0 315.050659 19173.0 330.980194 63412.0 331.069946 394972.0 688.315735 2912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118661 PEPMASS=333.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-3-1-2-9(6-10)15-12-5-4-11(23)7-14(12)24-16(22)13(15)8-21/h1-7,15,23H,22H2 INCHIAUX=GPSVOIMROLVWKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118661 SCANS=16226 55.01841 4352.0 60.532101 3562.0 65.039001 42621.0 67.029343 20722.0 68.997398 86937.0 83.049133 6190.0 89.710548 2978.0 91.054359 27858.0 92.05793 3555.0 93.033623 11518.0 104.27346 4584.0 111.043922 350449.0 112.994637 3123.0 116.049187 6585.0 121.039787 3260.0 126.708977 2871.0 127.035187 427993.0 131.061066 3292.0 132.044113 13926.0 136.038818 6935.0 136.195557 3750.0 142.065186 4133.0 142.077301 3955.0 144.04422 20682.0 151.037506 3146.0 152.062073 22716.0 153.069168 5293.0 154.046021 5047.0 159.04184 25358.0 159.054825 5630.0 162.055008 3482.0 165.069687 18201.0 166.07756 28339.0 168.057205 3585.0 171.060059 76265.0 177.051025 25674.0 179.047852 4735.0 181.039856 13170.0 181.06456 14284.0 183.042145 4124.0 183.060455 4345.0 183.194229 3309.0 187.049911 2283818.0 188.053329 33059.0 189.050415 4809.0 190.06395 4086.0 191.066528 43177.0 194.072311 135067.0 197.059036 45864.0 198.067368 39448.0 199.036758 7423.0 199.055008 154771.0 199.072891 12759.0 201.05069 90622.0 203.04155 23378.0 206.059296 4437.0 211.05069 5139.0 215.066788 24030.0 219.061264 169082.0 220.075134 13011.0 221.057129 55842.0 222.071243 11197.0 223.047028 5859.0 223.068085 5708.0 224.620453 3419.0 225.051498 6558.0 227.050385 40720.0 228.057724 4703.0 230.054016 16520.0 235.070969 31341.0 240.059891 4961.0 243.060486 22257.0 245.071075 6606.0 246.049866 38296.0 247.056015 1099986.0 247.572266 3309.0 248.069962 117656.0 249.051956 52213.0 249.078537 5044.0 250.06366 16184.0 262.05838 3694.0 263.066833 27153.0 265.046265 5406.0 266.059021 21670.0 267.062164 912947.0 270.071991 7793.0 273.031464 7034.0 273.064972 178439.0 273.097443 6877.0 278.039062 6620.0 288.063324 5238.0 291.075226 102690.0 292.115784 4771.0 293.071503 52649.0 296.052032 6902.0 306.071625 7004.0 309.08609 623134.0 311.081848 142891.0 313.07782 72610.0 316.058441 27785.0 327.096649 4221.0 331.088257 13000.0 333.08371 2380862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118662 PEPMASS=663.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-[3-(trifluoromethyl)phenyl]-4H-chromene-3-carbonitrile CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-3-1-2-9(6-10)15-12-5-4-11(23)7-14(12)24-16(22)13(15)8-21/h1-7,15,23H,22H2 INCHIAUX=GPSVOIMROLVWKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118662 SCANS=16227 65.014061 280978.0 65.039032 4335.0 65.99794 5617.0 68.995049 4847.0 71.706787 4517.0 82.403717 3502.0 90.034508 16743.0 92.380692 4967.0 93.033882 5350.0 93.176819 4253.0 102.03479 14770.0 114.034843 218943.0 116.050453 41501.0 118.029846 7634.0 118.658218 4694.0 130.029602 16122.0 133.029343 8906.0 141.045868 196984.0 142.029892 94085.0 145.014343 6570.0 145.027039 145572.0 153.213486 3446.0 157.040771 8511.0 158.02475 514125.0 160.040451 109256.0 185.035629 715569.0 185.395905 4459.0 189.016449 25931.0 195.043259 13238.0 200.050537 5147.0 209.058029 45364.0 211.03775 7528.0 212.150909 5123.0 221.040268 8592.0 228.045547 6441.0 229.02449 39622.0 233.047256 46396.0 237.053406 130590.0 241.046814 40418.0 245.041672 7047.0 247.650406 4119.0 248.047958 8846.0 260.069214 8149.0 261.053131 440224.0 265.048126 1085349.0 268.057434 20112.0 273.040222 8341.0 277.047974 20394.0 286.04837 121543.0 287.056824 56965.0 288.063751 61290.0 304.058624 24788.0 313.059845 28005.0 331.070068 3029997.0 629.781799 4167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118663 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118663 SCANS=16228 58.29813 2505.0 83.378159 2499.0 89.039543 5686.0 91.018837 136700.0 109.738274 2459.0 117.034531 36439.0 120.669098 2751.0 128.833893 2528.0 132.021698 54129.0 133.029648 197399.0 133.041031 6369.0 135.008926 167819.0 142.712662 2952.0 143.050476 4057.0 153.019485 39543.0 153.070648 5901.0 160.016281 12700.0 167.05011 13829.0 168.057892 5794.0 169.065582 59961.0 169.100693 3048.0 180.05809 65300.0 181.065872 35277.0 182.037338 11087.0 183.045441 24972.0 185.060364 6922.0 195.044861 50420.0 196.053085 108846.0 197.060852 136619.0 207.045105 13230.0 207.742111 7590.0 207.764923 10097.0 208.029861 4324.0 208.052933 210243.0 209.060852 251025.0 210.031693 13362.0 211.040131 31049.0 213.055634 4171.0 216.922485 13827.0 223.039993 143485.0 224.047882 364624.0 225.055756 159689.0 226.026321 4937.0 234.93074 4347.0 251.035614 14210.0 252.042877 92393.0 253.050797 5364881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118664 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118664 SCANS=16229 54.52071 2864.0 55.863609 2631.0 60.409111 2620.0 61.228119 2829.0 65.390282 2614.0 66.691963 2789.0 68.966118 2781.0 83.690193 2277.0 86.784286 2601.0 89.039528 3656.0 91.01889 109481.0 92.373711 3113.0 103.12149 2802.0 104.276482 2550.0 117.034897 33261.0 118.646561 3856.0 132.021622 43929.0 133.029633 159226.0 135.008926 126099.0 143.050446 4609.0 152.064407 2818.0 153.01944 38711.0 153.071442 4424.0 155.050949 3642.0 159.045868 3097.0 160.017029 14038.0 167.050034 14141.0 168.057861 5669.0 169.06575 56002.0 180.057968 52739.0 181.066193 27431.0 182.038498 12810.0 183.045547 21488.0 185.061005 3616.0 195.044952 34775.0 196.053024 87371.0 197.060898 114519.0 207.044907 12005.0 208.052994 182221.0 209.060806 206466.0 210.032166 14694.0 211.039871 25280.0 216.923462 3341.0 218.430939 2829.0 223.040146 115431.0 224.047928 302767.0 225.055771 135950.0 238.132217 2958.0 239.033844 3623.0 251.036255 12140.0 252.043076 90791.0 253.050766 4047362.0 254.112732 3643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118665 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118665 SCANS=16230 55.018379 57570.0 55.934689 3904.0 65.039017 47954.0 68.997437 79973.0 70.635361 3554.0 72.991318 3098.0 73.932793 4564.0 79.054642 4075.0 81.033722 55909.0 82.041771 5144.0 89.038849 18548.0 91.054352 446398.0 92.35537 4643.0 96.020638 4478.0 103.054222 18211.0 105.033493 45969.0 105.045807 3568.0 107.049156 6693.0 109.027786 4645.0 110.422493 3319.0 111.044006 6112.0 115.054047 28636.0 118.041817 12279.0 119.049179 205673.0 119.058907 7015.0 119.117737 3255.0 121.028343 85257.0 123.924004 3445.0 127.039642 4638.0 128.062057 123619.0 129.058853 6842.0 129.069778 212429.0 131.049149 63040.0 131.085754 45106.0 133.028412 141956.0 134.036163 43395.0 135.043945 4966.0 137.023376 1589027.0 141.069901 44349.0 143.049149 7685.0 143.085495 109388.0 143.097061 6389.0 145.028427 283121.0 145.064209 7859.0 147.044388 6238.0 149.009705 4225.0 149.023239 131728.0 152.06192 90081.0 153.069855 399601.0 154.077927 3915.0 155.034073 6207.0 155.048019 5004.0 155.061081 6234.0 155.085541 19591.0 157.064774 339308.0 159.043503 4877.0 159.080215 5193.0 162.031509 3668.0 165.070114 59064.0 167.033585 18060.0 167.048111 7458.0 168.056931 8146.0 169.064743 61931.0 170.072693 5012.0 171.044449 8226.0 171.080307 282915.0 175.039307 4150.0 181.064667 758655.0 182.072723 42891.0 182.25354 3855.0 184.051804 101708.0 185.059509 99826.0 187.03981 4842.0 187.075317 5435.0 193.047867 3812.0 197.059464 71546.0 198.067886 51795.0 199.075363 2464307.0 209.056778 99988.0 210.067368 43155.0 211.075226 72520.0 212.047028 23374.0 213.054626 21980.0 213.609467 3924.0 213.922806 6749.0 225.05397 13021.0 226.062622 31978.0 227.070129 1043985.0 237.054474 459657.0 254.055679 5068.0 255.064957 9955390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118666 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118666 SCANS=16231 55.018398 43942.0 55.934971 3812.0 59.14962 3076.0 65.039009 37128.0 68.997513 62190.0 81.033607 30360.0 89.038887 16764.0 91.054329 334621.0 103.054337 6671.0 105.033653 34110.0 109.028412 5383.0 111.0438 4871.0 115.053871 22842.0 116.812622 3695.0 117.033287 4804.0 118.041267 5227.0 119.049133 148063.0 121.028488 69497.0 127.039711 3966.0 128.06189 97229.0 129.069839 150561.0 131.048828 50238.0 131.085846 27911.0 133.028427 107896.0 134.036163 32318.0 137.023315 1158107.0 138.031982 3264.0 141.069977 34190.0 143.085526 76621.0 145.015213 7337.0 145.02832 192146.0 145.064362 4979.0 149.023254 104068.0 152.062012 62460.0 153.069763 317763.0 154.077545 4898.0 155.085861 5123.0 157.064743 215745.0 159.04422 5691.0 159.079697 6540.0 165.069366 36367.0 167.033798 19492.0 168.056366 6093.0 169.064835 37561.0 170.072601 7466.0 171.044601 6211.0 171.080353 223863.0 181.064529 586601.0 182.071899 34212.0 184.051743 66822.0 185.059357 67928.0 187.03714 3946.0 187.075027 4639.0 193.048904 4892.0 197.059143 62652.0 198.067551 36412.0 199.075256 1783261.0 209.057007 89695.0 210.06691 39905.0 211.075119 37807.0 212.046753 13801.0 213.054581 20157.0 213.921738 4022.0 220.17894 3087.0 225.05336 5938.0 226.062378 30572.0 227.069992 738029.0 228.529388 4274.0 237.054321 350326.0 255.06485 7061965.0 256.120087 5331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118667 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118667 SCANS=16232 63.27449 2264.0 66.738403 2528.0 67.574402 2458.0 70.097641 2242.0 89.932457 1989.0 92.368401 2812.0 92.385384 2177.0 104.256729 2116.0 104.277168 2825.0 136.202255 2632.0 158.84137 2125.0 210.728851 4394.0 223.736816 2837.0 277.046875 895703.0 294.916016 2964.0 295.057526 10222.0 296.152283 2316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118668 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118668 SCANS=16233 53.450878 2454.0 56.306129 2232.0 58.825169 2360.0 65.416893 1892.0 82.651993 2372.0 84.959793 9122.0 92.356148 2363.0 99.639061 2478.0 104.261497 3372.0 136.179214 2872.0 229.936325 2345.0 253.877289 2759.0 277.047119 514310.0 277.139465 23112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118669 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118669 SCANS=16234 85.957573 2594.0 128.146973 2396.0 135.008636 3340.0 208.054581 3808.0 209.060928 4644.0 224.047989 6058.0 225.056198 4862.0 225.73967 2737.0 253.050781 334736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118670 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=daidzein CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118670 SCANS=16235 53.65559 2378.0 64.633202 2591.0 82.396088 3288.0 92.36451 2557.0 196.05098 3176.0 223.038101 3205.0 224.048019 4356.0 253.050537 178315.0 284.331573 2632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118671 PEPMASS=262.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(trichloromethyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(Cl)(Cl)Cl)oc2ccccc12 INCHI=InChI=1S/C10H5Cl3O2/c11-10(12,13)9-5-7(14)6-3-1-2-4-8(6)15-9/h1-5H INCHIAUX=AMUJHRXELMDDIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118671 SCANS=16236 50.346321 3226.0 65.038918 7461.0 68.99749 212871.0 82.385513 3444.0 82.945282 4321.0 83.424896 3459.0 94.041473 13498.0 102.046021 4376.0 106.944908 130281.0 116.905907 32958.0 118.041077 8103.0 120.020363 5672.0 121.028343 1312462.0 125.015083 5184.0 127.549507 3676.0 133.931992 18290.0 134.939926 25981.0 136.007217 31850.0 137.015411 14224.0 138.030685 6713.0 138.995453 3716.0 152.002228 19405.0 157.951767 5025.0 158.976059 64301.0 165.010086 238035.0 170.97612 8205.0 171.983505 15185.0 181.004761 37699.0 187.306335 4984.0 191.978394 4901.0 191.997055 30238.0 193.004883 38766.0 198.970963 829678.0 199.978775 7323.0 206.952805 23758.0 210.996353 4725.0 226.965622 17645.0 227.086426 4796.0 227.973618 10572985.0 228.866638 5428.0 234.947739 34672.0 262.942352 5649683.0 284.56485 3417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118672 PEPMASS=285.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2Cl)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-11-7-6-10(18)8-14(11)20-16(19)15(9)12-4-2-3-5-13(12)17/h2-8,18H,1H3 INCHIAUX=XEOWIRGIROIBPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118672 SCANS=16237 50.32988 2245.0 51.385571 2436.0 51.944569 2242.0 54.043571 2917.0 57.975288 22779.0 61.59893 2239.0 62.054729 2416.0 70.995743 3881.0 73.502159 2539.0 75.832916 2316.0 77.639908 2316.0 89.837967 2407.0 91.298363 2112.0 95.990883 4910.0 98.006561 2518.0 120.961243 3278.0 123.045479 4047.0 133.029663 17469.0 137.988983 5244.0 138.992508 5639.0 142.929642 2862.0 148.956467 3426.0 150.995728 23585.0 151.007874 2957.0 170.027588 3914.0 181.065704 4760.0 185.033554 5142.0 189.978989 2712.0 193.065399 38734.0 205.06636 4029.0 216.252182 2493.0 216.989609 4902.0 220.052078 15611.0 221.060516 163491.0 241.043121 5002.0 243.021729 25773.0 244.983215 4993.0 247.038467 2891.0 248.047653 52824.0 249.055557 162661.0 249.946808 2355.0 264.991028 4014.0 285.032379 2020791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118673 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2Cl)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-11-7-6-10(18)8-14(11)20-16(19)15(9)12-4-2-3-5-13(12)17/h2-8,18H,1H3 INCHIAUX=XEOWIRGIROIBPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118673 SCANS=16238 55.01841 6090.0 55.490238 2858.0 60.45451 2812.0 63.833569 2943.0 65.039062 3401.0 68.997459 149225.0 70.202057 2960.0 73.946358 3494.0 81.569443 3223.0 82.389671 3269.0 91.054329 114333.0 94.041367 143023.0 102.046463 35301.0 103.054237 12305.0 105.033203 5413.0 107.049156 53840.0 109.536743 3251.0 115.054176 16768.0 119.04908 248661.0 123.044128 53255.0 125.01516 135556.0 128.061615 5048.0 130.041153 31850.0 131.048965 60662.0 137.015106 442653.0 138.9944 43357.0 146.036591 3788.0 147.0439 123660.0 149.015167 170548.0 152.061874 41403.0 153.069931 33097.0 154.077881 13558.0 155.085449 4628.0 156.093369 6769.0 157.960083 3426.0 163.030685 16719.0 165.010376 29192.0 165.069702 98707.0 165.085144 4847.0 166.077866 21554.0 167.085312 222811.0 168.092621 15563.0 175.031006 13338.0 176.062378 13849.0 177.069611 96895.0 178.042053 12315.0 178.077515 128232.0 179.085403 78089.0 180.092636 29929.0 181.06456 183607.0 182.072464 5937.0 189.046234 21238.0 189.06871 6400.0 190.077698 17200.0 191.062195 17591.0 191.084991 5488.0 194.072189 24827.0 195.080276 336810.0 196.088028 443621.0 200.03656 3411.0 205.063644 32418.0 206.072311 47168.0 207.062653 3403.0 207.08017 166368.0 208.08812 228760.0 209.058899 4171.0 213.046997 47213.0 215.025467 6860.0 216.033432 6705.0 217.040421 7428.0 222.067078 7014.0 223.049225 6661.0 223.075073 429101.0 224.082901 1427821.0 228.033752 64124.0 231.056778 542396.0 237.05397 5321.0 241.040314 26130.0 242.047821 3916.0 244.028122 249923.0 251.069885 249885.0 252.077469 13325.0 259.051727 66276.0 272.020935 6003.0 286.036377 12753.0 287.046478 4192295.0 300.301392 4004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118674 PEPMASS=345.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2Cl)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-11-7-6-10(18)8-14(11)20-16(19)15(9)12-4-2-3-5-13(12)17/h2-8,18H,1H3 INCHIAUX=XEOWIRGIROIBPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118674 SCANS=16239 54.963631 3947.0 63.013351 3958.0 65.002838 3238.0 65.591164 3023.0 82.40773 3348.0 92.389076 3227.0 159.977432 2872.0 166.050003 3366.0 166.99118 15351.0 168.985962 3860.0 184.040161 14379.0 195.045074 4320.0 207.044861 6292.0 209.060791 13123.0 212.03508 22648.0 214.014313 34741.0 215.024017 3932.0 221.061081 4319.0 223.040817 4528.0 227.025696 3851.0 231.993347 71205.0 235.041473 7161.0 237.03067 13702.0 237.056091 20139.0 243.021744 15752.0 245.000702 184503.0 246.010086 5375.0 246.980743 4621.0 247.016754 17915.0 251.034241 29475.0 258.009918 18497.0 259.016663 227704.0 265.05069 34214.0 271.017426 31237.0 271.988403 51526.0 272.025116 53715.0 272.997223 6184.0 273.030884 4415.0 279.029114 41983.0 280.982239 32304.0 285.032349 4327.0 287.011627 2114824.0 293.046722 12946.0 296.99646 12132.0 298.004242 6187.0 299.011932 40622.0 299.982941 102540.0 300.019745 39524.0 301.0271 564019.0 302.035248 6225.0 304.982605 18333.0 313.027557 64781.0 313.999969 12565.0 315.006622 1654782.0 317.092499 12335.0 324.988739 7425.0 327.006195 49838.0 329.022125 1291771.0 330.029938 312855.0 345.052887 3007893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118675 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccccc2Cl)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C16H11ClO3/c1-9-11-7-6-10(18)8-14(11)20-16(19)15(9)12-4-2-3-5-13(12)17/h2-8,18H,1H3 INCHIAUX=XEOWIRGIROIBPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118675 SCANS=16240 60.530769 2320.0 76.328941 2535.0 82.390999 2419.0 104.274872 2221.0 110.552597 2268.0 210.225861 2999.0 298.222412 2263.0 309.028229 618762.0 309.204224 8688.0 327.039276 10156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118676 PEPMASS=304.144 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CEPHARANTHINE CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C INCHI=InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 INCHIAUX=YVPXVXANRNDGTA-WDYNHAJCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118676 SCANS=16241 52.09824 3517.0 53.052811 3717.0 53.44659 3628.0 55.018459 5527.0 58.065399 25502.0 65.038849 21803.0 67.054466 5671.0 72.937157 5067.0 74.096382 3827.0 76.235092 4021.0 78.046623 38623.0 78.626717 3743.0 79.049622 4985.0 79.054443 71387.0 81.03392 4046.0 81.070198 53819.0 91.054283 235253.0 92.062469 31229.0 93.069893 8410.0 94.041603 30243.0 95.049072 38171.0 96.370712 3584.0 103.05397 29563.0 104.286171 4072.0 105.033119 8019.0 105.069839 65532.0 107.049004 254471.0 108.049583 6322.0 108.05706 156361.0 109.064873 129618.0 115.053993 42161.0 116.062111 7644.0 117.069832 33346.0 119.048988 23006.0 119.085487 17038.0 120.080353 4351.0 121.028587 5244.0 121.064629 217070.0 122.072533 456805.0 123.044037 28059.0 123.074951 13474.0 128.061905 32093.0 129.069656 30733.0 130.040588 8722.0 130.076218 3826.0 131.049423 36933.0 131.0728 8793.0 131.084152 4102.0 132.056747 6525.0 132.081299 27608.0 132.091064 3566.0 133.064835 31132.0 133.08812 8012.0 134.071777 23747.0 135.043976 16546.0 135.080307 55379.0 137.059616 75990.0 142.07663 4738.0 143.049301 28888.0 143.085526 5777.0 144.057098 34395.0 144.08046 30834.0 145.065338 54343.0 145.087921 19774.0 146.059433 17817.0 146.072205 42938.0 146.096237 74076.0 147.043976 23933.0 147.067169 7495.0 147.080154 26822.0 148.050812 4413.0 148.075348 82716.0 149.060059 48495.0 149.083008 14831.0 151.037949 34633.0 151.058716 17609.0 152.061508 7944.0 152.570145 57896.0 153.069824 19352.0 153.571716 7082.0 154.077026 4306.0 155.085327 8471.0 155.418991 4090.0 157.064285 23195.0 158.058121 6642.0 158.072586 107476.0 158.094833 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186.090912 5408.0 188.07074 30311.0 188.106064 8882.0 189.078659 73942.0 189.114975 8662.0 189.579514 5299.0 190.086105 477220.0 190.587906 54370.0 191.09491 67186.0 192.066925 14305.0 192.102966 50374.0 193.064758 6843.0 193.10144 7483.0 194.072327 36717.0 195.079742 73421.0 196.087051 30194.0 197.058975 8953.0 197.094193 21768.0 197.89061 20118.0 198.066849 22644.0 198.103439 3961.0 199.074661 19666.0 199.111191 17706.0 200.063934 5294.0 203.089828 4387.0 204.065506 27861.0 204.095047 4261.0 205.066177 24235.0 206.078751 37024.0 207.079544 38975.0 207.590134 4530.0 208.089233 29540.0 208.882401 34701.0 209.059433 25721.0 209.096161 48778.0 210.066452 13204.0 210.102798 7699.0 211.074921 94952.0 212.081863 41181.0 213.090775 177320.0 214.094986 17960.0 215.900452 6475.0 218.071014 25978.0 219.079254 36053.0 220.089783 30067.0 221.060303 28355.0 221.096268 37448.0 222.06636 39785.0 222.10318 17964.0 223.075134 52546.0 223.11058 18923.0 224.082611 41536.0 225.052933 5125.0 225.091354 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533.196655 37141.0 534.198669 14404.0 548.207336 66007.0 549.209045 16929.0 564.236694 498207.0 565.24054 106765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118677 PEPMASS=607.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CEPHARANTHINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C INCHI=InChI=1S/C37H38N2O6/c1-38-13-11-24-18-31(41-4)33-20-27(24)28(38)16-23-7-10-30(40-3)32(17-23)44-26-8-5-22(6-9-26)15-29-35-25(12-14-39(29)2)19-34-36(37(35)45-33)43-21-42-34/h5-10,17-20,28-29H,11-16,21H2,1-4H3/t28-,29+/m1/s1 INCHIAUX=YVPXVXANRNDGTA-WDYNHAJCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118677 SCANS=16242 53.03891 4876.0 58.065559 105463.0 65.03875 5549.0 79.054337 19774.0 91.054337 78699.0 93.07003 7499.0 93.108414 3641.0 94.064758 6521.0 95.049004 19672.0 102.554253 4009.0 103.053864 22831.0 104.061668 5067.0 104.290161 5063.0 105.069839 55601.0 107.04892 21259.0 108.080719 4186.0 109.064987 4847.0 115.054131 30167.0 117.069611 25418.0 118.065498 4295.0 119.048698 23621.0 119.057564 3727.0 119.085213 7225.0 120.080971 5826.0 121.064621 75053.0 123.043854 5992.0 128.061508 17363.0 129.069565 24023.0 131.049133 23967.0 131.072571 15902.0 131.08429 7198.0 132.080551 26537.0 133.064636 20787.0 133.088165 16683.0 134.060516 13118.0 134.072433 32103.0 135.043518 5558.0 135.067566 32151.0 135.080109 39342.0 136.076218 5888.0 137.059433 28535.0 141.069443 19497.0 143.048996 24696.0 144.057266 13952.0 144.080765 47172.0 145.064713 30311.0 145.088394 22980.0 146.059753 16135.0 146.072495 14367.0 146.096252 208157.0 147.044052 25497.0 147.067719 14172.0 147.080276 24870.0 147.102859 4307.0 148.075302 52126.0 149.059326 20636.0 151.038513 19332.0 151.075592 7556.0 152.061096 4559.0 153.069656 8702.0 157.089249 4712.0 158.072845 14750.0 158.096054 23125.0 159.043961 8476.0 159.067337 17061.0 159.080154 33593.0 159.104416 7552.0 160.052155 14191.0 160.075378 92203.0 160.111969 17467.0 161.060425 12292.0 161.083267 30179.0 161.096191 4679.0 162.054276 14495.0 162.091141 119950.0 164.070175 18392.0 165.054733 6331.0 165.069992 18842.0 166.077911 7878.0 167.085495 30867.0 170.072479 9099.0 171.080673 8618.0 172.051193 8539.0 172.075485 25210.0 173.059677 6518.0 173.083221 21076.0 174.054779 19467.0 174.091156 861048.0 175.038956 5919.0 175.062897 5386.0 175.098694 48540.0 175.750427 4012.0 176.071014 43955.0 176.106689 72544.0 177.078354 82422.0 178.077393 6594.0 179.08522 36958.0 181.064926 17820.0 181.100708 4928.0 182.072144 6978.0 183.07991 8248.0 184.088272 15759.0 185.096405 7075.0 186.091644 4265.0 187.10054 5811.0 188.069977 48968.0 188.106384 48353.0 189.080032 28195.0 189.114594 17799.0 190.086487 80995.0 191.091309 26129.0 192.066147 8079.0 192.102036 133499.0 193.064911 15874.0 193.101181 6391.0 194.072021 16591.0 195.079758 53922.0 196.087875 9385.0 197.059357 18340.0 197.096207 6355.0 198.066956 19887.0 199.111008 4881.0 202.083374 4866.0 203.057693 9663.0 203.095032 36958.0 204.065811 46413.0 204.095596 4079.0 205.067612 27869.0 206.081055 53411.0 207.07988 43619.0 208.087921 22267.0 209.059525 14163.0 209.09581 45093.0 210.068314 7201.0 210.103363 5251.0 211.075287 46224.0 212.083115 17059.0 213.090607 107116.0 217.099182 5869.0 218.073212 18902.0 219.080109 32308.0 220.087967 6844.0 221.059219 18371.0 221.095917 27871.0 222.06778 18391.0 222.103485 15409.0 223.075668 33977.0 223.110855 16470.0 224.082916 24108.0 225.090851 36244.0 226.098267 8025.0 227.106323 107107.0 231.079468 7462.0 232.088699 7590.0 233.058609 9387.0 233.095367 24769.0 234.066376 14640.0 234.104385 7409.0 235.074905 41703.0 235.110291 6211.0 236.082291 24220.0 236.107101 4356.0 237.090317 37657.0 237.126633 5267.0 238.09816 23911.0 239.07019 17103.0 239.105515 42682.0 241.088974 3644.0 241.120895 30710.0 247.07489 8148.0 248.082779 34842.0 248.106705 7125.0 249.054474 6396.0 249.090271 45570.0 249.115326 9453.0 250.09729 20616.0 251.070084 35009.0 251.106064 39119.0 252.077988 15201.0 252.113678 16876.0 253.085846 20634.0 253.121231 24534.0 254.093765 4934.0 261.089081 5442.0 262.123779 6571.0 263.069458 25568.0 263.105652 16538.0 264.077057 44841.0 264.107941 17070.0 265.085297 40115.0 265.116455 6102.0 266.119598 7250.0 267.06369 18779.0 267.097778 6872.0 277.082062 10841.0 277.113342 7562.0 278.116547 16979.0 279.063599 14766.0 279.09494 7592.0 279.128784 6261.0 280.098907 5721.0 280.133942 7670.0 281.080902 9480.0 282.090851 4150.0 283.109283 4960.0 288.105042 5445.0 289.08432 8795.0 290.116882 7127.0 291.064301 4939.0 292.096222 22221.0 293.105652 44249.0 294.111664 24900.0 295.09552 7574.0 296.125671 3983.0 304.097321 42604.0 305.102966 17164.0 306.112549 98190.0 307.119293 23239.0 308.09198 12146.0 308.127136 40148.0 310.104828 8962.0 313.121918 5137.0 318.112213 40856.0 319.114929 27132.0 320.123352 19273.0 321.095795 8222.0 322.105072 90272.0 322.141876 7749.0 323.110138 6871.0 324.12149 58484.0 325.126068 7039.0 332.122498 4120.0 333.124298 63245.0 334.105347 81171.0 335.137451 26264.0 336.122589 41297.0 337.120392 6641.0 338.137665 50782.0 347.13858 70568.0 348.145813 28541.0 349.155579 32725.0 350.136688 29670.0 354.126434 5879.0 356.162842 4996.0 357.10849 6414.0 363.131531 7899.0 365.148895 355985.0 366.124634 5405.0 367.164703 18343.0 369.109558 7262.0 370.139526 5226.0 372.13916 6652.0 379.167725 5241.0 381.181244 5250.0 383.129425 4926.0 384.15683 40905.0 386.171509 7232.0 396.160919 5562.0 426.173004 6324.0 442.166107 4784.0 454.164062 7393.0 469.209808 25828.0 500.180664 5136.0 501.168915 7325.0 503.160339 4987.0 516.184021 4896.0 517.172546 4808.0 518.190491 6408.0 530.192749 21777.0 532.208252 5924.0 534.189209 7908.0 544.203613 8031.0 548.207397 29326.0 560.204712 20495.0 562.227051 7745.0 564.236694 89922.0 575.251038 13761.0 576.238098 51137.0 577.263 16618.0 591.251648 29696.0 607.279236 4385790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118678 PEPMASS=347.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,6-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=MGEKSZJPCUJZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118678 SCANS=16243 56.049641 4410.0 63.214218 5030.0 67.475998 3742.0 77.039177 7928.0 80.049637 21223.0 84.984177 47262.0 86.981339 4530.0 89.03849 5692.0 91.054337 86102.0 92.370911 5664.0 104.27787 6321.0 112.978943 10251.0 115.054199 136778.0 116.048813 5143.0 116.062729 29996.0 117.057251 153007.0 117.069763 295055.0 118.065086 23313.0 118.646278 5431.0 120.961166 8279.0 129.070251 45766.0 130.065109 256644.0 131.073196 53163.0 131.08551 271552.0 132.0811 48353.0 141.057648 6462.0 141.069824 183257.0 142.065308 42159.0 142.628952 5260.0 143.072983 4622113.0 144.080719 17170.0 146.096817 5454.0 156.080856 129308.0 157.088608 153368.0 157.579849 32847.0 158.096451 24664882.0 158.615448 32374.0 172.099167 31452.0 172.955338 1200842.0 174.952347 527641.0 189.982468 45011.0 208.442566 19285.0 215.997681 201261.0 312.035522 18208.0 318.048798 4544.0 330.044312 26648.0 347.07132 849915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118679 PEPMASS=369.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,6-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=MGEKSZJPCUJZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118679 SCANS=16244 66.738747 3473.0 91.05452 16062.0 92.057777 4149.0 92.368568 4145.0 104.277786 4219.0 107.049179 4302.0 115.054863 4992.0 117.069862 9710.0 118.041649 4248.0 118.072693 5899.0 128.061951 4641.0 129.069794 18036.0 130.064194 13804.0 130.073517 19223.0 131.071777 8575.0 132.057098 19366.0 132.080322 5923.0 133.028351 19649.0 133.060486 15011.0 133.084 6926.0 134.03241 9568.0 141.070099 6289.0 143.073212 60612.0 144.077057 52387.0 145.088806 118333.0 146.091904 117879.0 147.031128 33942.0 147.067261 18056.0 147.080536 26855.0 148.034927 19326.0 148.072403 13321.0 148.084 28295.0 156.080368 49295.0 157.088409 255047.0 158.060287 68367.0 158.09285 313205.0 159.063477 62310.0 159.099792 109656.0 160.074905 7183.0 160.111786 9313.0 161.081284 18718.0 161.096603 5922.0 161.115799 7871.0 162.089859 21513.0 163.094864 7107.0 164.033936 98359.0 165.037827 66137.0 171.080322 14771.0 172.076324 24765.0 173.083481 1270984.0 174.08696 1459172.0 175.09523 16841.0 176.070801 35506.0 177.074539 34199.0 177.110367 5594.0 186.092712 4731.0 187.098282 24098.0 188.106949 4963913.0 189.110229 6882291.0 190.072754 17966.0 191.077118 22569.0 207.076096 97409.0 208.079849 102031.0 209.183411 9622.0 264.090179 6108.0 273.109253 4880.0 288.130951 4944.0 316.117004 5782.0 317.123932 5801.0 320.122192 8280.0 334.126282 35817.0 352.136597 181342.0 368.540955 8140.0 369.052917 6591360.0 369.16272 2232158.0 723.559448 4774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118680 PEPMASS=345.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,6-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-12(13-5-2-3-8-16(13)22-11)9-10-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,22H,9-10H2,1H3,(H,21,23) INCHIAUX=MGEKSZJPCUJZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118680 SCANS=16245 56.649479 2040.0 60.03471 2170.0 63.560089 2107.0 68.995483 8521.0 73.962891 2556.0 82.407448 3319.0 99.415604 2758.0 104.29879 2991.0 118.992691 17373.0 130.992554 45504.0 144.961807 75605.0 150.415482 2497.0 168.989578 4460.0 180.989075 2465.0 192.988831 4017.0 199.08783 38392.0 209.370392 11472.0 258.98288 10741.0 278.986115 5768.0 280.983307 415643.0 300.989471 10689.0 304.98349 43547.0 305.043213 2457.0 316.983398 3935.0 324.991028 18408.0 344.978821 76653.0 345.055267 84362.0 369.150085 2274.0 521.137451 2548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118681 PEPMASS=444.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-1,3-dimethyl-8-benzyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine- 2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C26H29N5O2/c1-28-22-21(23(32)29(2)25(28)33)31-15-20(26-11-17-8-18(12-26)10-19(9-17)13-26)30(24(31)27-22)14-16-6-4-3-5-7-16/h3-7,15,17-19H,8-14H2,1-2H3 INCHIAUX=SBHHPPCAAYCRQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118681 SCANS=16246 53.03904 13310.0 54.435551 2628.0 55.054508 3183.0 58.357521 2662.0 65.038979 59897.0 67.054642 51790.0 69.070221 12071.0 69.236763 2729.0 71.284378 2978.0 73.028633 6395.0 79.054466 197896.0 81.070007 50051.0 82.39344 3677.0 90.541069 2950.0 91.054314 1420489.0 93.069908 259352.0 102.089684 2794.0 105.069458 5605.0 107.085411 201621.0 107.461906 2887.0 119.085182 4328.0 133.101181 5165.0 135.116653 765722.0 137.311508 3476.0 146.439209 2684.0 154.634171 2651.0 157.101105 4606.0 157.961166 3458.0 175.061157 18491.0 211.098282 5519.0 232.082779 65914.0 239.091812 25597.0 246.098587 3366.0 253.107559 3612.0 259.106354 13727.0 259.339966 3250.0 260.11438 6854.0 267.161621 6457.0 272.113342 4896.0 295.153748 31340.0 296.113464 77302.0 298.128265 3457.0 308.113831 4370.0 310.129822 11195.0 352.1763 88827.0 353.182373 21636.0 387.2164 5679.0 413.3078 3178.0 444.238464 1655220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118682 PEPMASS=887.472 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-adamantanyl-1,3-dimethyl-8-benzyl-1,3,5-trihydro-4-imidazolino[1,2-h]purine- 2,4-dione CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O INCHI=InChI=1S/C26H29N5O2/c1-28-22-21(23(32)29(2)25(28)33)31-15-20(26-11-17-8-18(12-26)10-19(9-17)13-26)30(24(31)27-22)14-16-6-4-3-5-7-16/h3-7,15,17-19H,8-14H2,1-2H3 INCHIAUX=SBHHPPCAAYCRQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118682 SCANS=16247 62.011978 3584.0 65.038857 25266.0 67.054443 23070.0 73.94873 3807.0 79.05452 74973.0 81.069901 16864.0 82.393639 3863.0 91.054314 653590.0 93.069908 114470.0 107.085274 95303.0 135.116608 511632.0 136.20314 5013.0 138.906952 3828.0 139.717194 4180.0 150.921387 4253.0 198.755432 4153.0 199.534103 4241.0 232.081909 32661.0 239.093216 4373.0 249.8638 3641.0 260.261902 3980.0 274.371643 4053.0 276.971283 3968.0 280.118042 4163.0 295.154175 7520.0 296.113037 34126.0 297.241028 3833.0 308.111786 4007.0 310.1315 6931.0 352.176086 68691.0 353.183136 19047.0 444.238342 923803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118683 PEPMASS=470.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-{[4-(tert-butyl)phenyl]carbonylamino}-3-(2-furyl)-N-[2-(2-methylindol-3 -yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccco1)NC(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C29H31N3O3/c1-19-23(24-9-5-6-10-25(24)31-19)15-16-30-28(34)26(18-22-8-7-17-35-22)32-27(33)20-11-13-21(14-12-20)29(2,3)4/h5-14,17-18,31H,15-16H2,1-4H3,(H,30,34)(H,32,33)/b26-18- INCHIAUX=VIFLWMXTJSJZPC-ITYLOYPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118683 SCANS=16248 57.070351 197032.0 61.793209 3576.0 65.038879 5332.0 65.920853 3605.0 66.748497 3384.0 67.054489 5203.0 79.054497 7893.0 81.033653 21203.0 81.114159 4503.0 82.404381 4029.0 91.054398 115909.0 92.082428 3900.0 92.38372 3601.0 93.069901 17884.0 105.033363 5275.0 105.069847 120184.0 106.028709 39530.0 109.028122 4578.0 115.05407 14495.0 116.061989 3741.0 117.069977 21894.0 118.078407 6204.0 121.377937 4047.0 124.017181 3274.0 130.065414 18129.0 131.050552 3534.0 131.085571 34218.0 133.101288 15229.0 141.070267 7638.0 143.072968 215680.0 146.072495 238593.0 150.067444 59923.0 151.111725 21367.0 155.914154 3604.0 157.088959 27967.0 158.096436 4375892.0 161.095963 5211421.0 162.0186 8744.0 162.099319 4768.0 169.064346 3697.0 170.05983 7139.0 175.122894 583553.0 183.068176 16766.0 184.075775 35852.0 186.091507 4348.0 194.059814 40132.0 211.06279 14236.0 212.070236 130394.0 222.054108 14967.0 240.065536 83142.0 252.101776 7176.0 267.124634 8562.0 268.132568 92868.0 296.127747 2289626.0 297.131866 4875.0 309.000305 3667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118684 PEPMASS=468.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-{[4-(tert-butyl)phenyl]carbonylamino}-3-(2-furyl)-N-[2-(2-methylindol-3 -yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccco1)NC(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C29H31N3O3/c1-19-23(24-9-5-6-10-25(24)31-19)15-16-30-28(34)26(18-22-8-7-17-35-22)32-27(33)20-11-13-21(14-12-20)29(2,3)4/h5-14,17-18,31H,15-16H2,1-4H3,(H,30,34)(H,32,33)/b26-18- INCHIAUX=VIFLWMXTJSJZPC-ITYLOYPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118684 SCANS=16249 78.034561 14726.0 79.929802 2614.0 80.081841 2694.0 84.602188 2815.0 85.864487 2576.0 91.018517 3596.0 92.401123 3439.0 93.03421 4602.0 96.045387 3535.0 106.029671 84972.0 107.037407 96038.0 108.044724 3902.0 121.040176 4892.0 129.478668 3511.0 130.066345 3656.0 134.024551 85535.0 136.040283 5649.0 149.034988 21596.0 156.081512 37458.0 170.086166 3314.0 171.092148 4110.0 173.107895 164879.0 176.107742 107446.0 177.030884 19378.0 177.091919 6216.0 185.133759 6619.0 187.113327 10766.0 197.097336 6596.0 197.13382 16388.0 199.087296 19458.0 200.108444 12380.0 203.106873 3618.0 212.120895 12612.0 212.143311 6700.0 213.128159 87544.0 213.150192 4991.0 223.112244 4579.0 224.107712 19082.0 224.144394 6182.0 225.128922 17041.0 226.098618 5058.0 227.107544 4224.0 238.124023 12998.0 240.139008 259323.0 241.122955 206166.0 250.122681 5806.0 252.104187 6214.0 257.106201 6048.0 265.135406 4525.0 266.117615 4405.0 267.114532 12993.0 268.133972 127919.0 268.165131 6144.0 282.135864 3675.0 283.144775 124775.0 293.091858 6010.0 293.128967 155523.0 295.14566 4894.0 306.138062 5456.0 311.140076 79225.0 333.197235 4197.0 450.219635 12765.0 454.778625 3366.0 468.228943 1855534.0 468.968567 3663.0 566.654297 3077.0 819.250732 3437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118685 PEPMASS=492.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-{[4-(tert-butyl)phenyl]carbonylamino}-3-(2-furyl)-N-[2-(2-methylindol-3 -yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccco1)NC(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C29H31N3O3/c1-19-23(24-9-5-6-10-25(24)31-19)15-16-30-28(34)26(18-22-8-7-17-35-22)32-27(33)20-11-13-21(14-12-20)29(2,3)4/h5-14,17-18,31H,15-16H2,1-4H3,(H,30,34)(H,32,33)/b26-18- INCHIAUX=VIFLWMXTJSJZPC-ITYLOYPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118685 SCANS=16250 56.965118 36587.0 65.140488 6150.0 87.177773 5586.0 113.886139 6115.0 143.072662 42174.0 144.079498 7292.0 157.088608 67025.0 157.992599 7353.0 158.096405 267584.0 159.09903 7926.0 161.096542 49383.0 187.047638 9538.0 192.05719 26822.0 194.054932 62958.0 197.10463 54276.0 426.515991 6770.0 474.21405 14651.0 476.200867 15545.0 477.204834 28508.0 489.397064 7850.0 491.712952 57986.0 492.225525 19229176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118686 PEPMASS=514.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-{[4-(tert-butyl)phenyl]carbonylamino}-3-(2-furyl)-N-[2-(2-methylindol-3 -yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccco1)NC(=O)c1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C29H31N3O3/c1-19-23(24-9-5-6-10-25(24)31-19)15-16-30-28(34)26(18-22-8-7-17-35-22)32-27(33)20-11-13-21(14-12-20)29(2,3)4/h5-14,17-18,31H,15-16H2,1-4H3,(H,30,34)(H,32,33)/b26-18- INCHIAUX=VIFLWMXTJSJZPC-ITYLOYPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118686 SCANS=16251 82.4217 3588.0 92.401733 3625.0 117.737633 2630.0 136.244522 3552.0 140.721664 3131.0 146.961166 3167.0 173.107101 3253.0 174.956253 6371.0 181.451904 2432.0 190.550171 2878.0 205.909698 2930.0 240.137894 3612.0 242.944366 3392.0 435.96637 3047.0 444.200012 3010.0 462.427643 2932.0 468.227936 30016.0 604.375122 2675.0 684.980469 3067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118687 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7,4'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H INCHIAUX=OBWHQJYOOCRPST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118687 SCANS=16252 61.798729 2126.0 83.379333 2006.0 87.865593 1966.0 88.720078 2052.0 91.018784 4665.0 92.384697 2241.0 93.034668 18917.0 104.292519 1987.0 121.029282 3673.0 123.045036 2791.0 125.969223 2321.0 128.638962 2244.0 135.00882 4840.0 147.009125 3212.0 153.019318 3318.0 158.246582 2416.0 169.066193 4227.0 172.886246 20289.0 187.214874 2308.0 195.044632 4667.0 196.053116 5378.0 197.060318 3231.0 200.881149 18592.0 211.041428 4883.0 213.055222 8585.0 223.040848 9115.0 224.048676 13101.0 230.923721 4408.0 239.034897 4679.0 269.045837 267723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118688 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7,4'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H INCHIAUX=OBWHQJYOOCRPST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118688 SCANS=16253 53.039089 6362.0 55.018318 21536.0 55.129211 3328.0 65.038986 67432.0 68.997452 63334.0 69.033508 11067.0 79.01812 4064.0 79.054489 50505.0 81.033752 53669.0 84.959709 7469.0 85.876083 3938.0 91.054413 6052.0 93.033539 19356.0 94.041138 6007.0 95.012672 14880.0 95.049187 16853.0 96.020538 5804.0 103.054283 6972.0 105.033409 160384.0 105.041191 6820.0 107.049057 157783.0 109.028526 18520.0 111.04393 91798.0 115.054039 24919.0 117.070183 13155.0 119.048683 3814.0 121.028328 1390946.0 122.03653 5137.0 127.038719 6574.0 128.061691 13924.0 129.069565 7613.0 131.049042 34612.0 131.084991 23350.0 133.02832 171667.0 134.035599 3741.0 135.044235 38597.0 137.023239 1411080.0 141.069794 139926.0 144.056946 16605.0 145.064621 42893.0 147.043762 72858.0 147.080002 37131.0 149.023178 577953.0 150.031082 4660.0 151.038727 15003.0 152.061981 22134.0 153.069489 24787.0 155.033783 47085.0 155.047531 7949.0 157.064102 6557.0 159.079758 35212.0 161.023407 7632.0 167.03389 146789.0 168.057007 4975.0 169.064636 213296.0 173.059418 69108.0 177.017136 4598.0 178.025818 14784.0 181.064407 71602.0 185.059799 12414.0 187.075226 103156.0 196.0522 5120.0 197.059509 804625.0 198.068176 6998.0 199.074646 7260.0 200.046677 23043.0 201.054276 22558.0 209.059372 6650.0 211.127045 4816.0 213.053864 57071.0 214.062393 8067.0 215.069916 362113.0 216.042969 5392.0 225.054108 207874.0 226.062637 14593.0 227.069244 36935.0 229.050186 4053.0 241.046158 3823.0 242.056885 228140.0 243.064804 181983.0 253.048874 65123.0 270.050873 16236.0 271.059631 8843112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118689 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7,4'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H INCHIAUX=OBWHQJYOOCRPST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118689 SCANS=16254 55.289131 2331.0 59.474442 2875.0 64.080093 2383.0 64.510406 2676.0 127.744263 2338.0 209.011551 6232.0 269.045685 120329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118690 PEPMASS=233.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(1-oxo-2-hydrophthalazin-2-yl)acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1ncc2ccccc2c1=O INCHI=InChI=1S/C12H12N2O3/c1-2-17-11(15)8-14-12(16)10-6-4-3-5-9(10)7-13-14/h3-7H,2,8H2,1H3 INCHIAUX=QPVUXEHJLLUSPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118690 SCANS=16255 65.533287 3598.0 69.811447 2942.0 71.849213 3029.0 76.03125 12435.0 77.038963 5816.0 89.038399 6189.0 103.041527 5116.0 103.054482 3936.0 104.026047 16337.0 104.049263 231570.0 104.284012 4200.0 129.044464 87490.0 130.028488 183818.0 130.039749 5810.0 131.036682 5808.0 131.048676 5473.0 132.044189 1742603.0 147.054459 7047.0 158.538345 13181.0 159.055023 12308995.0 159.574371 11262.0 177.065475 286772.0 187.049789 2963173.0 200.080475 42328.0 219.111908 18317.0 233.091476 376001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118691 PEPMASS=255.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(1-oxo-2-hydrophthalazin-2-yl)acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cn1ncc2ccccc2c1=O INCHI=InChI=1S/C12H12N2O3/c1-2-17-11(15)8-14-12(16)10-6-4-3-5-9(10)7-13-14/h3-7H,2,8H2,1H3 INCHIAUX=QPVUXEHJLLUSPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118691 SCANS=16256 92.372879 2636.0 104.283318 2721.0 118.539848 2298.0 147.720627 2018.0 173.338303 2616.0 176.641861 2201.0 213.422974 2511.0 255.073532 1143379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118692 PEPMASS=281.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-phenylprop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C17H16N2O2/c1-13(20)18-15-8-10-16(11-9-15)19-17(21)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,20)(H,19,21)/b12-7+ INCHIAUX=AABUHSBGEIUSRJ-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118692 SCANS=16257 51.023621 5607.0 51.817719 2522.0 53.039162 20643.0 63.06749 3398.0 77.038788 6915.0 84.959396 5088.0 85.877922 3316.0 92.049202 24989.0 95.04892 6858.0 102.046021 11831.0 103.0541 1980999.0 105.069862 26440.0 107.060226 131416.0 108.067909 5303.0 109.075943 314696.0 110.060043 16188.0 121.064812 4993.0 131.049011 3607053.0 133.075867 28661.0 134.060165 3648.0 144.080536 14858.0 149.070709 16153.0 151.086349 385003.0 161.070572 42360.0 177.064926 4234.0 180.080139 13328.0 203.081284 64563.0 221.106674 7083.0 239.11792 38793.0 263.117218 12992.0 281.127808 2322347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118693 PEPMASS=303.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-phenylprop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C17H16N2O2/c1-13(20)18-15-8-10-16(11-9-15)19-17(21)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,20)(H,19,21)/b12-7+ INCHIAUX=AABUHSBGEIUSRJ-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118693 SCANS=16258 51.628769 2448.0 82.18338 2435.0 82.399399 2770.0 82.95993 2435.0 84.95961 11023.0 85.869431 2666.0 88.22303 2750.0 92.380112 3952.0 97.637283 2522.0 124.335136 2373.0 200.544525 2846.0 207.763031 2580.0 221.821304 2716.0 303.109711 3210523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118694 PEPMASS=279.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-phenylprop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C17H16N2O2/c1-13(20)18-15-8-10-16(11-9-15)19-17(21)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,20)(H,19,21)/b12-7+ INCHIAUX=AABUHSBGEIUSRJ-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118694 SCANS=16259 66.604134 2209.0 73.454788 2259.0 90.469414 2085.0 92.38868 3203.0 92.995667 3124.0 105.045593 12138.0 106.053612 53453.0 118.670128 2986.0 131.061172 2783.0 132.045639 4882.0 133.040787 168287.0 140.03479 2383.0 148.063995 40511.0 149.072067 370027.0 157.998001 2529.0 159.056427 9361.0 173.071869 16526.0 175.051254 153674.0 188.059448 2831.0 192.081619 3387.0 192.989609 3044.0 193.063477 2993.0 194.097504 10182.0 195.091751 10135.0 201.067093 12849.0 203.813049 2488.0 235.189987 2378.0 236.093567 23139.0 237.103104 25208.0 278.989044 10371.0 279.113831 616828.0 300.237762 2704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118695 PEPMASS=325.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[4-(acetylamino)phenyl]-3-phenylprop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C17H16N2O2/c1-13(20)18-15-8-10-16(11-9-15)19-17(21)12-7-14-5-3-2-4-6-14/h2-12H,1H3,(H,18,20)(H,19,21)/b12-7+ INCHIAUX=AABUHSBGEIUSRJ-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118695 SCANS=16260 52.969669 2124.0 73.97377 2484.0 77.543327 2176.0 80.939743 2119.0 104.318657 2400.0 118.689293 2755.0 133.040665 8551.0 136.248917 3132.0 140.660812 2135.0 148.063538 3015.0 149.071976 39591.0 175.051773 20359.0 177.60379 2117.0 202.423386 2285.0 220.689026 2306.0 237.103149 5021.0 279.113892 141284.0 598.28656 2605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118696 PEPMASS=403.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2,3-dimethylphenyl)carboxami de CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)c2C)c1 INCHI=InChI=1S/C24H24N2O4/c1-15-8-7-11-21(16(15)2)25-24(28)20-9-5-6-10-22(20)26-23(27)17-12-18(29-3)14-19(13-17)30-4/h5-14H,1-4H3,(H,25,28)(H,26,27) INCHIAUX=DRBKOEZCXGYSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118696 SCANS=16261 52.616291 2463.0 58.819489 2294.0 65.948967 2335.0 67.018806 3246.0 74.963501 2891.0 92.050468 6070.0 92.995827 4354.0 95.007462 3620.0 95.013702 103287.0 96.992943 5409.0 104.30674 3178.0 110.223984 2410.0 116.357979 2377.0 118.029823 3646.0 120.081787 676115.0 123.008972 13227.0 136.241821 2511.0 137.06041 24001.0 138.032547 22852.0 146.061005 5899.0 164.071548 6045.0 177.060013 4215.0 181.050552 5708.0 197.956116 10537.0 216.989899 5638.0 221.108704 3511.0 225.04277 6018.0 226.051529 3594.0 228.100845 2671.0 240.067245 14186.0 241.075455 16317.0 245.550415 2616.0 247.087692 32204.0 251.094864 3064.0 256.098236 3998.0 265.09845 4409.0 266.121002 3697.0 266.986572 30154.0 284.129974 5798.0 316.982544 24527.0 327.113403 2956.0 332.979187 2930.0 382.973328 24290.0 385.15448 5237.0 402.988098 24802.0 403.16626 809963.0 417.220734 2688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118697 PEPMASS=427.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2,3-dimethylphenyl)carboxami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)c2C)c1 INCHI=InChI=1S/C24H24N2O4/c1-15-8-7-11-21(16(15)2)25-24(28)20-9-5-6-10-22(20)26-23(27)17-12-18(29-3)14-19(13-17)30-4/h5-14H,1-4H3,(H,25,28)(H,26,27) INCHIAUX=DRBKOEZCXGYSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118697 SCANS=16262 65.462242 2428.0 79.982353 2648.0 89.034882 3245.0 136.230057 2735.0 141.628708 2551.0 182.657471 2790.0 182.944244 3924.0 186.918091 3052.0 190.832687 4009.0 191.0495 11124.0 226.017685 11618.0 228.014923 3173.0 250.832657 2830.0 268.132996 34993.0 281.269653 2830.0 325.705109 2853.0 329.526581 2774.0 409.152161 19025.0 412.139709 4302.0 427.16214 3459365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118698 PEPMASS=405.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2,3-dimethylphenyl)carboxami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)c2C)c1 INCHI=InChI=1S/C24H24N2O4/c1-15-8-7-11-21(16(15)2)25-24(28)20-9-5-6-10-22(20)26-23(27)17-12-18(29-3)14-19(13-17)30-4/h5-14H,1-4H3,(H,25,28)(H,26,27) INCHIAUX=DRBKOEZCXGYSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118698 SCANS=16263 52.21785 2638.0 53.039162 7155.0 56.475349 2665.0 61.672989 3257.0 65.579529 2448.0 68.026222 2730.0 73.917923 2852.0 79.017883 5046.0 79.054466 11402.0 81.033867 7161.0 81.07016 2903.0 90.033951 41508.0 92.384682 3833.0 94.041138 6243.0 104.29435 3714.0 109.064934 20385.0 121.028847 3722.0 122.036163 124736.0 122.096443 25426.0 125.059639 32409.0 135.054672 10611.0 137.05928 5278.0 146.023575 915125.0 154.761566 2862.0 155.070145 465400.0 164.034149 19647.0 164.086487 4202.0 165.054565 1139192.0 176.08699 7006.0 178.086731 4526.0 182.943588 54077.0 184.941788 4391.0 188.086502 4434.0 269.068573 31196.0 284.091339 1598055.0 387.049988 13661.0 405.255798 3554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118699 PEPMASS=439.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2,3-dimethylphenyl)carboxami de CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2cccc(C)c2C)c1 INCHI=InChI=1S/C24H24N2O4/c1-15-8-7-11-21(16(15)2)25-24(28)20-9-5-6-10-22(20)26-23(27)17-12-18(29-3)14-19(13-17)30-4/h5-14H,1-4H3,(H,25,28)(H,26,27) INCHIAUX=DRBKOEZCXGYSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118699 SCANS=16264 62.389091 2246.0 66.327377 2435.0 66.76329 2381.0 73.974709 3829.0 77.41391 2329.0 120.081413 33995.0 154.991943 4153.0 166.923965 4072.0 175.053101 2405.0 216.986298 2932.0 266.985718 3327.0 304.980225 8867.0 307.257782 2687.0 354.979034 10396.0 378.980804 9626.0 403.165833 39458.0 418.978333 4824.0 438.982208 17427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118700 PEPMASS=423.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OC INCHI=InChI=1S/C21H21F3N2O4/c1-12-15(16-11-14(30-21(22,23)24)5-6-17(16)26-12)8-9-25-20(27)13-4-7-18(28-2)19(10-13)29-3/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27) INCHIAUX=XPEXIARUAOFFDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118700 SCANS=16265 50.015579 6027.0 51.023361 15304.0 52.031021 3933.0 53.036331 4841.0 53.039021 113518.0 55.018219 12162.0 59.734341 3736.0 60.162121 3106.0 64.783287 2900.0 65.038879 43740.0 65.324203 3162.0 65.93103 3241.0 66.04673 110816.0 67.054298 7613.0 67.381767 3032.0 68.025993 6050.0 68.99736 49485.0 69.03373 33820.0 75.044434 4893.0 76.340134 3069.0 77.038788 38204.0 78.046333 3153.0 79.018089 22578.0 79.05442 395354.0 81.033607 30550.0 81.07003 81056.0 82.012253 3177.0 82.041519 22896.0 83.049042 8181.0 85.028503 6171.0 91.054047 27687.0 92.025703 26590.0 93.03318 4470.0 94.04129 237814.0 95.012451 7286.0 95.049179 61923.0 97.027977 7964.0 98.036331 54494.0 105.033501 37537.0 105.044441 14411.0 107.012817 13603.0 107.049057 34291.0 109.028313 104834.0 109.064659 223401.0 111.007652 61086.0 111.044029 4539.0 113.059563 3934.0 118.667999 3011.0 121.02813 45756.0 122.036018 319932.0 125.104362 3759.0 126.031029 156009.0 129.069473 17363.0 135.043839 13702.0 136.139572 3297.0 137.022781 14562.0 137.059158 17244.0 139.074524 5327.0 141.054367 49584.0 145.088333 3719.0 151.029465 3467.0 153.053619 5204.0 154.025467 26624.0 155.069992 241222.0 156.081009 7174.0 157.088089 14231.0 165.054352 7137522.0 178.086304 4869.0 214.047119 4828.0 227.054489 63354.0 242.078125 328477.0 258.640778 3312.0 423.151733 112277.0 447.805939 3378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118701 PEPMASS=421.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OC INCHI=InChI=1S/C21H21F3N2O4/c1-12-15(16-11-14(30-21(22,23)24)5-6-17(16)26-12)8-9-25-20(27)13-4-7-18(28-2)19(10-13)29-3/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27) INCHIAUX=XPEXIARUAOFFDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118701 SCANS=16266 51.740341 2789.0 52.19788 2980.0 67.01844 12697.0 76.753754 2883.0 82.429497 3490.0 84.99041 578445.0 92.41095 3461.0 95.01384 5224.0 111.008667 14217.0 120.045357 17959.0 120.9617 6653.0 121.029243 11041.0 123.008759 74380.0 123.044853 3693.0 136.258392 3474.0 138.033051 4438.0 142.06601 5101.0 148.956497 19399.0 151.027466 51051.0 162.019852 3492.0 163.02742 110893.0 164.035385 55732.0 165.043259 12865.0 166.050949 3538.0 170.08461 4069.0 178.050888 198754.0 180.066528 320890.0 214.048141 23522.0 216.944611 5336.0 216.988953 3289.0 240.064819 20999.0 259.044312 3937.0 261.106384 3411.0 262.121765 3085.0 266.987091 20199.0 284.931122 6960.0 304.085815 6076.0 316.983032 14125.0 336.988098 4206.0 376.978333 4252.0 406.114227 20271.0 421.138214 2830511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118702 PEPMASS=445.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OC INCHI=InChI=1S/C21H21F3N2O4/c1-12-15(16-11-14(30-21(22,23)24)5-6-17(16)26-12)8-9-25-20(27)13-4-7-18(28-2)19(10-13)29-3/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27) INCHIAUX=XPEXIARUAOFFDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118702 SCANS=16267 52.305611 2705.0 63.96072 2817.0 91.054131 3001.0 104.311401 3043.0 105.531868 3233.0 110.389488 3126.0 118.684753 3178.0 118.961311 2829.0 122.608078 2848.0 146.492477 3260.0 234.125549 3231.0 344.864227 3078.0 390.967651 2870.0 430.110199 5504.0 445.133545 3930970.0 447.574493 3257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118703 PEPMASS=467.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OC INCHI=InChI=1S/C21H21F3N2O4/c1-12-15(16-11-14(30-21(22,23)24)5-6-17(16)26-12)8-9-25-20(27)13-4-7-18(28-2)19(10-13)29-3/h4-7,10-11,26H,8-9H2,1-3H3,(H,25,27) INCHIAUX=XPEXIARUAOFFDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118703 SCANS=16268 69.97187 2509.0 84.990547 29439.0 92.412666 2773.0 122.875153 2577.0 178.051376 11125.0 180.066711 17754.0 213.536179 3013.0 240.067047 2799.0 421.138 142811.0 486.54184 2618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118704 PEPMASS=462.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-naphthylacetam ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=Nc2cccc3ccccc23)cc1 INCHI=InChI=1S/C30H27N3O2/c1-35-22-15-13-21(14-16-22)30-29-25(24-10-4-5-11-27(24)32-29)17-18-33(30)19-28(34)31-26-12-6-8-20-7-2-3-9-23(20)26/h2-16,30,32H,17-19H2,1H3,(H,31,34) INCHIAUX=RCHIWCZACIQOGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118704 SCANS=16269 73.141167 3279.0 91.054314 3503.0 103.45285 3151.0 104.289108 3307.0 115.054367 4815.0 121.064743 130225.0 128.062408 3008.0 129.069733 89048.0 142.064682 5993.0 143.072845 6191.0 144.080719 212887.0 145.064896 19804.0 148.075562 6047.0 154.064896 3953.0 156.080704 1368702.0 171.091537 3324.0 182.05957 4982.0 193.089432 4261.0 204.079514 6715.0 205.08783 4432.0 206.096283 5255.0 207.104111 18978.0 213.102036 448755.0 217.088089 15933.0 218.096191 47303.0 219.103561 24080.0 220.075195 18681.0 221.083237 6587.0 230.095886 13313.0 234.09108 27159.0 235.098907 72342.0 236.106659 102537.0 247.098267 4588.0 248.106873 5602.0 250.122299 726981.0 262.122467 87251.0 264.138397 12419.0 291.148956 18207.0 319.143829 16377.0 462.216522 91536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118705 PEPMASS=484.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-naphthylacetam ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=Nc2cccc3ccccc23)cc1 INCHI=InChI=1S/C30H27N3O2/c1-35-22-15-13-21(14-16-22)30-29-25(24-10-4-5-11-27(24)32-29)17-18-33(30)19-28(34)31-26-12-6-8-20-7-2-3-9-23(20)26/h2-16,30,32H,17-19H2,1H3,(H,31,34) INCHIAUX=RCHIWCZACIQOGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118705 SCANS=16270 73.996964 2802.0 75.800179 2539.0 82.397377 2526.0 84.22625 2305.0 88.253967 2309.0 92.377342 3242.0 94.360489 2896.0 133.716904 2735.0 136.214172 3915.0 145.064911 5433.0 223.084442 3693.0 235.084015 246485.0 256.901978 3708.0 262.12088 8391.0 484.19931 720055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118706 PEPMASS=460.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-naphthylacetam ide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=Nc2cccc3ccccc23)cc1 INCHI=InChI=1S/C30H27N3O2/c1-35-22-15-13-21(14-16-22)30-29-25(24-10-4-5-11-27(24)32-29)17-18-33(30)19-28(34)31-26-12-6-8-20-7-2-3-9-23(20)26/h2-16,30,32H,17-19H2,1H3,(H,31,34) INCHIAUX=RCHIWCZACIQOGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118706 SCANS=16271 50.604408 2405.0 58.076721 2575.0 60.09713 2512.0 61.987808 2538.0 70.252243 2401.0 80.647583 2735.0 86.660057 2780.0 91.589394 3792.0 92.397881 2639.0 93.033791 2981.0 118.029831 3575.0 130.065918 4374.0 134.001648 3104.0 142.066162 859706.0 152.291412 2775.0 158.006271 2679.0 167.060776 2637.0 169.078217 3266.0 184.077271 4647.0 199.087723 96527.0 211.088135 13875.0 220.077087 5697.0 221.084442 6337.0 223.087982 13732.0 229.103653 3021.0 231.069168 9982.0 232.076721 355442.0 233.084381 130859.0 234.091827 10434.0 236.107956 33318.0 248.107849 38030.0 259.087341 66730.0 260.094177 24901.0 275.118988 196630.0 291.149567 15932.0 317.129425 5574.0 460.203003 276996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118707 PEPMASS=506.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-N-naphthylacetam ide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(O)=Nc2cccc3ccccc23)cc1 INCHI=InChI=1S/C30H27N3O2/c1-35-22-15-13-21(14-16-22)30-29-25(24-10-4-5-11-27(24)32-29)17-18-33(30)19-28(34)31-26-12-6-8-20-7-2-3-9-23(20)26/h2-16,30,32H,17-19H2,1H3,(H,31,34) INCHIAUX=RCHIWCZACIQOGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118707 SCANS=16272 61.28307 2800.0 61.987949 2277.0 77.364113 2473.0 99.837982 3043.0 104.309372 2637.0 104.836029 2478.0 118.684807 2350.0 142.066269 68817.0 199.087753 10057.0 232.076889 27304.0 233.084274 14677.0 259.086914 4938.0 260.097076 2971.0 275.119141 13515.0 445.73468 2444.0 460.203522 49403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118708 PEPMASS=219.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1 INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1 INCHIAUX=WTOYNNBCKUYIKC-SLEUVZQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118708 SCANS=16273 53.00293 2949.0 53.039131 14393.0 55.01833 6224.0 55.054741 34381.0 56.965462 4294.0 57.033821 4162.0 57.070358 26227.0 58.49102 2526.0 59.049671 2445.0 64.895653 3666.0 65.039223 5441.0 67.054626 164388.0 67.058723 6623.0 69.033897 103244.0 69.037376 3786.0 69.070267 116792.0 69.074303 5189.0 70.161583 2553.0 71.0495 5117.0 79.054497 138124.0 79.330292 2820.0 81.033791 6377.0 81.070137 624698.0 82.379608 3093.0 82.944687 3240.0 83.049309 22328.0 83.085762 43893.0 89.246597 3107.0 91.054291 55074.0 93.069992 254802.0 95.049248 15380.0 95.085617 202537.0 97.064842 156282.0 97.072052 5115.0 97.101158 4916.0 105.06987 91126.0 106.041527 3804.0 107.049393 26682.0 107.08548 180544.0 109.064796 37437.0 109.101158 185308.0 111.080383 244108.0 117.070053 30088.0 119.085541 117001.0 121.064751 71894.0 121.101173 151301.0 123.080452 75222.0 123.116814 146032.0 125.096092 32440.0 128.191833 2628.0 129.069855 3097.0 130.077606 6095.0 131.085678 56576.0 131.198654 2910.0 133.064987 2827.0 133.101059 59857.0 133.959976 3237.0 135.080429 153535.0 135.116791 82028.0 137.0961 95720.0 139.11232 4329.0 143.086227 10266.0 143.326904 2914.0 144.093201 5310.0 145.101227 128801.0 147.117035 14860.0 148.088898 3445.0 149.096085 184915.0 149.13266 36355.0 151.112076 13387.0 157.101242 4450.0 159.116943 86602.0 161.096161 39194.0 161.13237 89661.0 161.146713 4994.0 162.102844 4475.0 163.111679 348672.0 171.11676 3626.0 173.132294 30345.0 175.148743 27730.0 176.119263 31464.0 176.980469 2919.0 177.127487 41047.0 177.163742 24744.0 184.206924 2690.0 191.179749 6487.0 201.163742 102334.0 204.150955 3850.0 208.541031 9269.0 219.174271 1199524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118709 PEPMASS=277.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060" [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1 INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1 INCHIAUX=WTOYNNBCKUYIKC-SLEUVZQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118709 SCANS=16274 54.192699 2377.0 60.538681 2397.0 72.112106 2072.0 78.184196 2132.0 78.57283 2360.0 79.957153 971727.0 80.964996 49746.0 81.494431 2193.0 90.846497 2545.0 119.460213 2126.0 121.029343 3892.0 127.112663 3639.0 134.037704 4889.0 163.233017 2354.0 277.184326 597300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118710 PEPMASS=201.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(+)-Nootkatone, crystalline, 98+% CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1 INCHI=InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m0/s1 INCHIAUX=WTOYNNBCKUYIKC-SLEUVZQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118710 SCANS=16275 55.054569 2887.0 55.93486 5335.0 56.935329 3952.0 56.965389 2314.0 57.041309 2054.0 57.070469 3014.0 67.054688 16765.0 69.07019 13423.0 79.054413 14157.0 81.070107 26891.0 82.381821 2278.0 83.085747 3539.0 91.054131 16695.0 93.070023 32165.0 95.085831 34333.0 102.948273 2561.0 105.069847 35887.0 107.085449 34440.0 109.101067 8639.0 117.069893 18730.0 119.085838 33368.0 121.101273 14060.0 130.07782 8982.0 130.157516 2358.0 131.085587 54803.0 133.101013 25705.0 143.085617 4943.0 144.093277 11841.0 145.101181 126427.0 146.109406 3001.0 147.116989 2883.0 153.95903 2613.0 155.974609 4775.0 157.100998 12472.0 159.116776 99279.0 171.117188 3877.0 173.132401 28492.0 177.956879 3686.0 186.141235 2765.0 199.147476 2833.0 200.97377 5016.0 201.163757 250115.0 209.522873 2915.0 209.544632 2450.0 211.779236 2333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118711 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl caffeate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ INCHIAUX=OCNYGKNIVPVPPX-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118711 SCANS=16276 55.929531 8772.0 68.907318 7300.0 73.943703 11971.0 82.388939 9371.0 87.726547 8742.0 93.034554 186934.0 105.034897 13700.0 106.042473 186328.0 109.029678 71801.0 111.008888 107219.0 117.034889 14696.0 121.029663 454851.0 124.016869 20337.0 132.021988 48841.0 133.029633 4592895.0 134.03746 3770549.0 136.016541 88437.0 137.02449 3588941.0 139.040131 1104533.0 148.016998 20987.0 149.024445 122015.0 149.060867 55513.0 150.032318 416215.0 150.045181 18285.0 161.024521 6607206.0 163.039764 47431.0 165.019104 86304.0 178.027222 638469.0 189.132751 9774.0 193.050674 18643336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118712 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl caffeate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ INCHIAUX=OCNYGKNIVPVPPX-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118712 SCANS=16277 53.039089 12813.0 55.111061 2444.0 56.965328 5831.0 58.08606 2941.0 61.010941 5645.0 63.02354 6194.0 65.038857 5228.0 66.723793 3162.0 71.952454 3873.0 78.997223 4270.0 79.021317 24423.0 79.054413 118179.0 79.059433 6155.0 83.29464 2600.0 84.960274 3893.0 86.003777 3094.0 89.03862 543495.0 91.054489 28766.0 93.03299 3863.0 95.049133 16368.0 97.007523 4803.0 104.256866 2824.0 106.991829 3608.0 107.048973 211597.0 110.899193 2829.0 117.03331 826402.0 125.002403 15676.0 134.036148 6795.0 135.043884 1696219.0 138.031967 2872.0 139.000519 10914.0 141.015961 12502.0 145.028229 903918.0 152.989838 3022.0 153.054367 64662.0 157.010895 60660.0 158.06015 6832.0 163.038727 4306225.0 164.04274 5462.0 166.994629 22499.0 180.041458 11575.0 185.005539 52325.0 186.055222 18263.0 194.990005 31159.0 195.065216 23536.0 195.100708 3744.0 212.999603 6335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118713 PEPMASS=387.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl caffeate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+ INCHIAUX=OCNYGKNIVPVPPX-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118713 SCANS=16278 71.047417 2771.0 72.342346 2255.0 104.271057 2493.0 150.589233 2432.0 161.024597 5117.0 169.842087 2422.0 182.954407 2582.0 193.0504 57861.0 227.428192 2528.0 244.880417 3054.0 253.812683 2277.0 261.890991 3574.0 262.891418 4044.0 318.88092 2320.0 340.867828 3050.0 470.0047 2419.0 716.313965 2798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118714 PEPMASS=271.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(methylamino){[(3,4,5-trimethoxyphenyl)methyl]amino}methane-1-thione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NCc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C12H18N2O3S/c1-13-12(18)14-7-8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,7H2,1-4H3,(H2,13,14,18) INCHIAUX=IVRXLCJQFJUQAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118714 SCANS=16279 53.039131 5678.0 65.039093 6466.0 67.054817 6209.0 78.046661 13087.0 79.054443 28566.0 80.062027 3021.0 80.409348 2665.0 81.033783 5562.0 89.039093 4408.0 91.054291 67856.0 92.061996 6566.0 92.377434 4477.0 93.03334 4215.0 93.070122 3695.0 95.049263 27934.0 103.032097 5017.0 105.033386 3571.0 106.04142 21214.0 107.049072 57759.0 108.056801 19607.0 109.064621 36597.0 110.072319 6309.0 118.041473 3006.0 120.057037 14007.0 121.028191 3045.0 121.064659 29017.0 122.03595 6149.0 123.0439 70315.0 123.080467 5642.0 135.043945 17621.0 136.051697 40518.0 137.059601 205403.0 138.03006 2954.0 138.067535 134765.0 148.051804 889208.0 149.059753 16698.0 150.031067 3296.0 151.038849 83873.0 151.075653 4397.0 165.054108 31950.0 166.062363 51781.0 166.086273 5429.0 180.455643 3201.0 181.0858 4953074.0 181.719833 3841.0 208.392197 2766.0 219.154617 2863.0 247.893143 3358.0 261.160828 2696.0 271.110016 24414.0 271.147278 4782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118715 PEPMASS=315.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(methylamino){[(3,4,5-trimethoxyphenyl)methyl]amino}methane-1-thione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NCc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C12H18N2O3S/c1-13-12(18)14-7-8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,7H2,1-4H3,(H2,13,14,18) INCHIAUX=IVRXLCJQFJUQAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118715 SCANS=16280 68.635246 2590.0 77.394447 2320.0 78.757271 2268.0 87.007713 1953.0 138.518219 2636.0 172.886627 3879.0 194.949051 2349.0 249.945068 2410.0 269.096527 286101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118716 PEPMASS=269.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(methylamino){[(3,4,5-trimethoxyphenyl)methyl]amino}methane-1-thione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NCc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C12H18N2O3S/c1-13-12(18)14-7-8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,7H2,1-4H3,(H2,13,14,18) INCHIAUX=IVRXLCJQFJUQAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118716 SCANS=16281 57.97517 4727.0 61.514042 2145.0 63.96188 20659.0 71.99086 3234.0 73.271439 1942.0 88.30471 2293.0 93.217499 2147.0 95.652809 2210.0 102.752159 2688.0 104.311447 2285.0 108.826103 2155.0 108.99054 3638.0 116.995132 3315.0 118.680519 2346.0 136.240417 2753.0 151.027176 9887.0 165.043182 15786.0 166.0513 10931.0 172.886078 25202.0 180.066483 18229.0 190.037933 27357.0 200.880661 16262.0 202.284027 1945.0 204.231644 2141.0 204.989059 2639.0 205.061386 24577.0 248.979675 9633.0 253.063171 2950.0 268.985382 31170.0 269.096375 415175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118717 PEPMASS=293.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(methylamino){[(3,4,5-trimethoxyphenyl)methyl]amino}methane-1-thione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NCc1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C12H18N2O3S/c1-13-12(18)14-7-8-5-9(15-2)11(17-4)10(6-8)16-3/h5-6H,7H2,1-4H3,(H2,13,14,18) INCHIAUX=IVRXLCJQFJUQAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118717 SCANS=16282 55.429459 2095.0 60.540821 2012.0 67.289917 2069.0 75.982857 2174.0 77.993279 1933.0 90.105087 2322.0 92.93911 2225.0 104.290024 2623.0 108.912804 2179.0 118.66201 2771.0 181.08551 10175.0 185.413208 2616.0 259.104553 46455.0 262.05127 2640.0 266.984772 2608.0 293.093018 178650.0 293.131897 9649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118718 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118718 SCANS=16283 53.039291 436789.0 57.226521 183396.0 68.050049 950877.0 74.576981 201020.0 76.019524 240903.0 78.034531 4500667.0 80.050056 29385402.0 85.699959 186983.0 96.044823 17198766.0 104.270576 201986.0 104.281479 210343.0 106.028923 248105.0 116.027733 212136.0 122.023354 286667.0 124.039467 171106688.0 136.190826 207652.0 140.034409 1033665.0 141.958221 226792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118719 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118719 SCANS=16284 53.039082 461818.0 68.049942 124380.0 78.034241 3527809.0 80.049889 13378948.0 96.044579 6366934.0 104.256447 138153.0 106.028954 222849.0 106.786247 126248.0 124.039574 85045008.0 140.034683 266469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118720 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118720 SCANS=16285 53.03931 147870.0 68.05011 139778.0 72.622452 59721.0 78.034393 1310529.0 80.050087 7522234.0 81.053383 415735.0 81.470642 62399.0 86.092247 63316.0 96.044884 4737690.0 97.048027 95861.0 114.020393 67272.0 124.039543 42819580.0 124.058868 1474406.0 140.034256 285907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118721 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118721 SCANS=16286 50.650299 6596.0 61.665699 7757.0 68.049919 127417.0 78.034157 819758.0 79.042221 41007.0 80.049767 5042438.0 92.354584 7683.0 96.044502 3105277.0 106.028969 37557.0 111.031158 8987.0 119.060806 8203.0 122.023483 68439.0 124.039368 29123956.0 140.034241 178167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118722 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118722 SCANS=16287 53.039051 53810.0 54.09433 27027.0 68.050003 56734.0 78.034126 600093.0 80.049789 2821376.0 96.04451 1619381.0 96.051567 33611.0 105.499893 31463.0 106.638603 27175.0 118.670883 35342.0 119.060852 42091.0 122.023621 29336.0 124.039459 16169389.0 140.034592 56777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118723 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118723 SCANS=16288 57.297821 15479.0 66.743973 16756.0 70.15387 14537.0 74.142731 14070.0 76.269272 14288.0 78.034767 169973.0 79.849136 15834.0 94.029953 141662.0 99.942932 13978.0 122.02475 279043.0 134.527954 14144.0 136.211792 18657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118724 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118724 SCANS=16289 53.519711 7246.0 54.446918 6936.0 68.013969 8060.0 78.034782 180919.0 80.065201 7088.0 82.389313 7060.0 83.479446 6677.0 89.231308 6339.0 92.366577 9875.0 94.029938 90149.0 104.272324 9053.0 113.144852 7540.0 118.637291 6528.0 122.024757 264390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118725 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118725 SCANS=16290 75.026978 4179.0 78.034737 29975.0 82.400223 6209.0 94.029823 41187.0 108.604797 4813.0 116.180634 4467.0 122.024788 113833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118726 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118726 SCANS=16291 73.950798 1918.0 78.034698 35073.0 81.021843 3482.0 82.39399 2146.0 84.220734 1814.0 94.029793 44929.0 100.208923 2067.0 104.282158 3210.0 118.64711 2768.0 122.024918 117249.0 124.56073 2053.0 128.276184 1928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118727 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118727 SCANS=16292 51.95472 1840.0 55.765511 2011.0 56.913212 1774.0 61.988239 4378.0 78.03476 17461.0 80.526466 1947.0 92.391083 2633.0 94.029877 25884.0 115.095367 2164.0 118.671051 2421.0 122.024834 68463.0 122.89444 3266.0 125.736847 2007.0 127.707909 1976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118728 PEPMASS=436.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-formylmethionylleucylphenylalanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(O)=NC(CC(C)C)C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29) INCHIAUX=PRQROPMIIGLWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118728 SCANS=16293 50.356991 2528.0 57.034069 2911.0 60.531971 3040.0 66.034668 32703.0 72.008926 110901.0 73.040497 4718.0 75.443871 3469.0 82.02977 5980.0 82.066269 3697.0 82.390266 5110.0 84.045387 33271.0 92.369461 3240.0 95.024902 5632.0 97.004066 4157.0 98.012177 3796.0 98.024544 12776.0 99.056519 90431.0 100.040192 3512.0 111.020027 15036.0 112.076973 26945.0 114.092499 6298.0 116.050743 11597.0 118.066292 15300.0 119.050163 18926.0 127.051552 61418.0 129.103439 322156.0 134.0979 25259.0 138.08075 3960.0 139.087646 32707.0 140.027679 3347.0 140.071442 5023.0 147.04538 427686.0 147.05925 38867.0 148.076736 6103.0 151.088165 3940.0 152.108063 4807.0 155.082718 120567.0 158.027908 5649.0 164.071854 626180.0 165.103302 21006.0 167.118591 5935.0 169.13414 3370.0 175.054779 18606.0 176.038376 2915.0 177.102692 20775.0 178.087418 96372.0 179.119385 3996.0 181.835358 2994.0 192.066757 6659.0 194.129684 23148.0 195.115128 22968.0 202.075043 41162.0 212.140778 34678.0 215.082993 21878.0 215.154739 3501.0 226.090942 219716.0 227.12114 5349.0 228.106064 5660.0 233.166031 89285.0 240.136353 23395.0 242.118332 73468.0 243.880249 3516.0 259.144989 25815.0 260.14389 4066.0 261.891907 12024.0 270.128723 14331.0 271.112152 93749.0 276.727539 3650.0 277.156433 43935.0 288.138367 26439.0 303.84787 5316.0 316.203644 44348.0 339.868225 4405.0 344.197906 17272.0 364.206055 31803.0 374.189178 3226.0 390.186066 20120.0 392.201294 97231.0 408.197632 15022.0 436.191406 1936980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118729 PEPMASS=438.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-formylmethionylleucylphenylalanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(O)=NC(CC(C)C)C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29) INCHIAUX=PRQROPMIIGLWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118729 SCANS=16294 56.046741 4521.0 56.04752 5928.0 56.050011 448415.0 61.011162 614712.0 68.049881 6005.0 69.070297 53787.0 71.085899 56543.0 74.060593 15252.0 74.097153 7225.0 75.026733 15621.0 79.054718 17269.0 83.060623 43407.0 84.044533 6193.0 85.89064 7409.0 86.096718 11216555.0 86.303337 12946.0 89.04216 188336.0 91.054558 22455.0 93.069748 43951.0 95.060471 14166.0 98.096603 51358.0 103.05423 156041.0 104.052887 777278.0 107.049179 43400.0 109.07621 8912.0 111.055267 89077.0 116.053078 31885.0 120.080887 3150234.0 120.421066 3746.0 123.055206 73873.0 124.112419 15864.0 131.049377 59362.0 131.063446 8299.0 132.047287 4204.0 137.071106 19486.0 141.102707 4755.0 146.060684 20482.0 149.059845 19362.0 151.12326 22048.0 159.058945 31392.0 160.042847 71700.0 166.086411 1148688.0 169.133347 4804.0 172.115692 54982.0 179.117844 119129.0 189.925659 4538.0 197.128845 6509.0 217.137466 54253.0 227.12146 113285.0 233.16481 7809.0 245.131882 246760.0 255.084427 6935.0 255.092743 4309.0 255.116119 366524.0 273.126587 573023.0 279.170227 288988.0 289.155701 6283.0 336.303558 3873.0 350.883667 4090.0 420.195038 499196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118730 PEPMASS=460.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-formylmethionylleucylphenylalanine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(O)=NC(CC(C)C)C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29) INCHIAUX=PRQROPMIIGLWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118730 SCANS=16295 56.04998 6699.0 61.011082 8816.0 76.067543 4064.0 86.096657 53953.0 103.054741 7026.0 104.053017 5288.0 108.078209 7575.0 120.080963 84514.0 126.035927 13778.0 126.04554 4205.0 127.347183 4423.0 154.084091 10996.0 172.040497 49782.0 181.040405 19180.0 182.025375 4494.0 182.429596 4024.0 188.068329 175466.0 188.087082 8079.0 200.035278 1184984.0 210.216293 7901.0 252.059586 6114.0 267.113708 252608.0 295.108765 272153.0 301.153198 7524.0 312.135101 5024.0 313.119019 2045580.0 442.176727 71085.0 445.16626 11068.0 457.636169 28525.0 460.187531 15994098.0 462.759583 26911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118731 PEPMASS=873.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-formylmethionylleucylphenylalanine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(O)=NC(CC(C)C)C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H31N3O5S/c1-14(2)11-17(23-19(26)16(22-13-25)9-10-30-3)20(27)24-18(21(28)29)12-15-7-5-4-6-8-15/h4-8,13-14,16-18H,9-12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)(H,28,29) INCHIAUX=PRQROPMIIGLWRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118731 SCANS=16296 60.975269 4481.0 66.034554 64315.0 72.008827 234210.0 82.029778 19351.0 82.06575 5678.0 84.045441 48782.0 95.025139 10040.0 97.004707 4866.0 97.040787 4553.0 98.012177 8429.0 98.024513 23163.0 99.056442 159672.0 100.040283 8006.0 111.020012 24574.0 112.076653 51816.0 114.092644 9056.0 116.050682 20510.0 118.066658 34475.0 119.050133 30443.0 125.035759 6651.0 127.051277 119477.0 129.103424 658302.0 130.033417 4858.0 130.087509 6570.0 134.097717 54481.0 139.087585 54473.0 140.071823 20025.0 147.045258 875118.0 148.076965 11694.0 152.108246 19789.0 153.066483 7341.0 155.082672 306651.0 157.043686 5347.0 157.0979 23129.0 164.071838 833341.0 165.103653 42262.0 167.119019 21461.0 169.134766 6133.0 175.054794 35124.0 177.103241 35459.0 178.087387 153681.0 186.125153 7889.0 192.067215 8079.0 194.129501 35652.0 195.113953 43404.0 196.108673 6258.0 196.74707 4981.0 197.128922 6653.0 202.075531 70930.0 204.140762 4684.0 210.820709 9600.0 212.140488 102120.0 215.08255 46009.0 216.138489 6136.0 222.125504 7351.0 226.090912 139552.0 229.097321 5183.0 231.150436 8538.0 233.165817 289945.0 240.135483 25396.0 242.117661 49516.0 259.145721 61055.0 270.127808 26378.0 271.112244 127245.0 277.155853 63404.0 286.973602 5605.0 316.203369 28214.0 390.184601 34762.0 392.203583 47599.0 417.164154 5263.0 433.817993 9732.0 436.191406 7408675.0 437.195526 44620.0 438.587067 6071.0 709.917908 5161.0 740.563782 5177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118732 PEPMASS=210.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bamethan CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCNCC(O)c1ccc(O)cc1 INCHI=InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3 INCHIAUX=RDUHXGIIUDVSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118732 SCANS=16297 53.002689 17729.0 53.951191 9297.0 56.600109 10931.0 57.070309 1313525.0 60.093521 11935.0 62.61055 9928.0 65.038811 17995.0 72.081078 160063.0 74.096611 16142.0 81.07 16754.0 84.481102 11711.0 91.054291 6594544.0 93.070023 238406.0 94.065247 43391.0 97.023628 10592.0 98.117569 13207.0 103.054047 68624.0 104.314972 12686.0 105.069908 41047.0 107.04895 126126.0 108.056419 12322.0 108.08075 44672.0 109.064629 169442.0 117.057404 11441.0 118.064911 379133.0 119.049011 4195187.0 121.064613 4422531.0 133.064484 114341.0 134.059998 56511.0 135.067627 1427338.0 136.075516 5648045.0 150.091125 997461.0 152.006363 11494.0 192.137939 21495724.0 210.148285 283576.0 212.75528 15320.0 220.694443 11890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118733 PEPMASS=192.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bamethan CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCNCC(O)c1ccc(O)cc1 INCHI=InChI=1S/C12H19NO2/c1-2-3-8-13-9-12(15)10-4-6-11(14)7-5-10/h4-7,12-15H,2-3,8-9H2,1H3 INCHIAUX=RDUHXGIIUDVSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118733 SCANS=16298 51.023319 8007.0 53.002701 15591.0 57.070309 1057221.0 63.18465 8085.0 65.038963 30418.0 72.081131 141987.0 74.096703 19305.0 81.070213 13984.0 85.481537 8819.0 88.081146 8520.0 91.054283 6143020.0 93.056953 8294.0 93.069962 194333.0 94.065063 19177.0 95.049423 12368.0 103.054153 99881.0 104.314743 8823.0 105.069656 33520.0 107.048859 126950.0 108.080513 43273.0 109.064598 160099.0 117.057373 14614.0 118.064934 329486.0 118.696426 9806.0 119.049019 3678346.0 120.044037 11860.0 121.064613 3608952.0 132.080917 7870.0 133.064697 109258.0 134.059891 42259.0 135.067627 1218022.0 136.075516 4708810.0 150.091095 903916.0 150.105301 9089.0 192.137924 15841483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118734 PEPMASS=355.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethyl-4-[(4-piperidylpiperidyl)methyl]chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCC(N4CCCCC4)CC3)c2c1 INCHI=InChI=1S/C22H30N2O2/c1-2-17-6-7-21-20(14-17)18(15-22(25)26-21)16-23-12-8-19(9-13-23)24-10-4-3-5-11-24/h6-7,14-15,19H,2-5,8-13,16H2,1H3 INCHIAUX=VCGSOIFZYSKTMF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118734 SCANS=16299 51.183739 4831.0 53.00275 6577.0 53.039101 29281.0 55.01825 9450.0 55.054729 1665816.0 56.050121 31018.0 57.05616 4811.0 62.595772 3903.0 65.039162 4837.0 66.758133 3804.0 67.054604 69629.0 68.049873 68661.0 69.070259 45501.0 70.065498 63268.0 79.054619 32556.0 80.044807 7120.0 80.049713 76222.0 81.057564 7364.0 81.069977 7211.0 82.065399 133935.0 83.073189 133887.0 84.081001 270704.0 86.096558 107693.0 91.054398 58572.0 92.400047 5464.0 93.057533 9430.0 93.069893 5042.0 94.065269 48655.0 95.072906 5985.0 96.080849 315524.0 98.060158 7488.0 103.054283 33922.0 104.304031 4937.0 104.311577 4680.0 105.069687 6979.0 106.064507 14657.0 107.048866 5918.0 108.04438 8882.0 108.080643 4805.0 110.060127 6868.0 112.111893 44566.0 115.05439 27689.0 116.062233 8692.0 117.069794 263035.0 119.085571 6738.0 120.080643 64435.0 121.088364 93876.0 122.060303 5270.0 122.086121 6400.0 122.096291 199659.0 124.075722 17576.0 124.112106 25196.0 128.061951 53806.0 129.069855 69331.0 131.049179 42878.0 131.08548 315868.0 133.06514 29707.0 134.096375 7613.0 135.080124 45194.0 136.07576 20851.0 141.069794 128315.0 141.83403 4951.0 142.077728 7802.0 143.073608 7439.0 143.085403 128459.0 144.056732 45757.0 145.064804 120513.0 145.101074 221768.0 147.080185 17525.0 148.075729 55043.0 149.059418 55746.0 153.06897 5321.0 155.06073 6886.0 155.07312 17189.0 155.085587 26357.0 156.081543 5447.0 157.051895 9922.0 157.101059 47015.0 158.072083 6302.0 159.080399 1304617.0 160.050934 7291.0 160.075668 53123.0 160.111877 8187.0 161.059418 9748.0 161.09584 21290.0 162.091202 58837.0 169.088181 9258.0 169.101868 9264.0 170.096191 21302.0 171.066971 29235.0 171.080566 115344.0 171.103653 8004.0 172.075119 20640.0 172.088989 9634.0 172.112106 24373.0 173.096008 700161.0 174.066986 4255.0 174.072845 4831.0 174.091049 90602.0 175.075241 1002822.0 179.085648 7433.0 182.095398 8280.0 183.080353 7279.0 184.075104 17474.0 184.112427 48384.0 185.080933 9771.0 185.098618 42528.0 185.116592 7775.0 186.091522 21984.0 187.075287 675362.0 187.115311 36285.0 188.083084 233451.0 188.10672 174188.0 189.090668 50120.0 195.102798 6984.0 196.111694 9462.0 197.0961 21680.0 197.119873 32745.0 198.091324 27599.0 198.126846 17747.0 199.074799 21780.0 199.112732 35876.0 200.069687 9793.0 200.106613 216385.0 200.142303 17529.0 201.091309 101283.0 201.112808 8139.0 211.113037 4681.0 211.135529 20623.0 212.070358 6991.0 212.106796 116998.0 213.091125 18713.0 213.113327 271643.0 214.086807 39825.0 214.122437 99144.0 214.157684 39759.0 216.101791 1592443.0 224.105804 8896.0 224.143631 17988.0 225.127472 22098.0 226.08754 10367.0 226.158951 101542.0 227.105865 42354.0 227.131485 22372.0 228.101654 896208.0 230.115845 7917.0 240.101196 45929.0 240.137527 17806.0 241.110519 34332.0 241.14447 6506.0 242.117844 283914.0 242.15358 1446141.0 243.121719 6627.0 244.124634 6948.0 252.137772 27142.0 253.12294 16922.0 255.125504 9484.0 268.133331 53411.0 270.148499 7777913.0 353.516174 6468.0 355.237427 11088351.0 356.971069 7024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118735 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118735 SCANS=16300 58.029449 15206183.0 59.1007 158540.0 70.029663 5940703.0 72.009041 3057309.0 91.055382 2024146.0 103.056084 211783.0 104.302544 223854.0 113.650467 170928.0 124.460663 205085.0 134.680099 161716.0 135.045105 247562.0 147.045197 19568864.0 162.092926 369182.0 164.071823 44229716.0 176.127975 166219.0 186.303543 175789.0 206.08226 23721366.0 209.250977 415658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118736 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118736 SCANS=16301 70.099922 132534.0 79.054787 149542.0 83.979424 149572.0 84.960243 137659.0 85.567863 125443.0 92.378502 209960.0 93.070328 734712.0 103.054649 2533007.0 107.049667 633587.0 120.081093 72325600.0 130.076263 146353.0 131.049667 1030452.0 145.230835 144307.0 149.059692 509038.0 162.0914 8683938.0 166.086334 15184959.0 190.086975 284157.0 208.095886 200712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118737 PEPMASS=230.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118737 SCANS=16302 57.550949 11745.0 67.515213 11711.0 70.60154 13130.0 75.656219 11385.0 82.400673 15479.0 92.381012 13037.0 93.453743 12016.0 157.978226 15089.0 162.374588 13617.0 180.177353 14399.0 230.078842 882247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118738 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118738 SCANS=16303 58.029491 93900.0 58.527451 4394.0 68.140137 3976.0 70.029633 29827.0 71.650398 4201.0 72.009003 10315.0 76.094963 4548.0 85.45182 5329.0 91.054787 5916.0 112.770401 5635.0 115.443359 4094.0 147.045334 124070.0 150.319702 4682.0 164.071854 260840.0 164.087677 9137.0 191.19017 4452.0 206.08226 575012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118739 PEPMASS=190.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118739 SCANS=16304 52.266911 6155.0 55.935211 25719.0 60.756031 5819.0 64.084312 6501.0 65.656601 5736.0 70.605949 5870.0 75.474213 5769.0 79.054916 6528.0 91.054977 37684.0 93.064522 7669.0 93.070587 108613.0 100.619408 6436.0 103.05471 334382.0 107.050034 7970.0 109.330116 7414.0 118.065407 8419.0 118.6586 6480.0 120.081108 8705764.0 130.065399 70652.0 131.04985 49309.0 134.928635 6882.0 144.044449 12265.0 144.080978 13927.0 148.075775 69609.0 157.970093 6899.0 162.091339 454032.0 172.038742 15514.0 183.981003 6550.0 190.03093 13678.0 190.049911 285229.0 190.086685 7097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118740 PEPMASS=312.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenoxy)acetylamino]-3-phenylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(O)=NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22) INCHIAUX=FRCCOVWVDLDBBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118740 SCANS=16305 50.486389 2598.0 51.231461 2553.0 51.430809 2577.0 66.738663 2599.0 66.918243 2704.0 70.029457 3547.0 72.008759 68304.0 74.024452 15387.0 82.39563 2792.0 85.016853 11297.0 91.297417 2887.0 93.034622 4661.0 103.054909 3409.0 104.284912 3997.0 106.042648 6775.0 106.059891 3215.0 106.066299 272666.0 107.050331 3439867.0 108.021927 6151.0 113.011971 175448.0 118.066383 68503.0 119.050194 78796.0 121.066391 10824.0 122.250366 3511.0 123.045097 15435.0 130.066498 12963.0 136.201569 3590.0 138.032516 3815.0 146.06163 16953.0 146.961288 3822.0 147.045258 447454.0 147.964508 3105.0 149.060669 20891.0 158.061172 5093.0 160.076553 4533.0 162.056763 11542.0 164.071838 432447.0 174.055679 30974.0 175.922211 3183.0 176.07196 46594.0 182.578583 3157.0 204.066635 330308.0 223.113739 3254.0 254.119034 4045.0 312.124237 1619880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118741 PEPMASS=314.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenoxy)acetylamino]-3-phenylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(O)=NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22) INCHIAUX=FRCCOVWVDLDBBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118741 SCANS=16306 51.02354 4775.0 53.03899 34476.0 55.018421 21975.0 65.038963 186839.0 66.258347 2862.0 67.054588 90617.0 68.997337 3516.0 73.973999 2660.0 77.038773 6222.0 79.054703 23343.0 81.033752 4894.0 84.516991 3074.0 84.95977 3633.0 91.054337 733639.0 93.069946 921635.0 95.049156 51658.0 103.054176 100562.0 104.062157 3591.0 104.285316 2928.0 105.044258 5975.0 105.069817 454464.0 106.064636 3735.0 107.048897 19726.0 109.064667 110978.0 115.054138 49945.0 117.057137 168612.0 117.069763 106775.0 118.0653 15285.0 118.07756 49533.0 119.050018 10734.0 119.06031 144679.0 119.07061 5748.0 120.080727 582560.0 121.064713 1517438.0 126.653961 3036.0 127.823486 2725.0 130.065048 179009.0 131.04924 12192.0 131.073242 3744.0 132.080704 1451777.0 133.064453 47480.0 144.080399 3889.0 146.060715 3483.0 148.074951 4066.0 150.091064 7142.0 160.075256 12477.0 161.083435 12295.0 166.086349 36604.0 178.086288 51486.0 211.111618 56638.0 240.137848 140561.0 250.12323 5424.0 268.132782 2061072.0 296.126678 19044.0 314.137756 69047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118742 PEPMASS=625.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenoxy)acetylamino]-3-phenylpropanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(O)=NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22) INCHIAUX=FRCCOVWVDLDBBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118742 SCANS=16307 54.648949 2745.0 56.0746 3410.0 57.464359 2853.0 58.512909 3079.0 60.430099 3045.0 61.783051 3001.0 68.19883 2749.0 72.008789 30559.0 73.954117 3242.0 79.70697 3103.0 84.752151 2918.0 106.066193 116457.0 107.050232 1299541.0 108.021057 3148.0 113.01178 86642.0 114.903793 3631.0 118.066193 22552.0 118.655243 4515.0 119.050079 38919.0 121.065857 3808.0 123.044899 6531.0 139.024292 3295.0 144.052948 3427.0 146.061554 5336.0 147.045166 175599.0 164.071854 154652.0 174.056458 17239.0 176.072113 16057.0 204.066406 48975.0 220.63913 3946.0 312.124298 1177398.0 335.376404 3495.0 336.164581 3630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118743 PEPMASS=336.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(4-methylphenoxy)acetylamino]-3-phenylpropanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(O)=NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C18H19NO4/c1-13-7-9-15(10-8-13)23-12-17(20)19-16(18(21)22)11-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,20)(H,21,22) INCHIAUX=FRCCOVWVDLDBBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118743 SCANS=16308 63.739738 2044.0 73.950523 2805.0 92.372757 2848.0 123.81321 2293.0 136.523087 2263.0 142.062698 65577.0 144.752701 2490.0 168.99147 2560.0 188.068512 17284.0 189.052063 153973.0 189.071335 5540.0 336.120117 901607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118744 PEPMASS=348.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)-3-cyclohexylpropanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)CCC3CCCCC3)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H25NO5/c1-23-14-10-13-11-25-19(22)16(13)17(18(14)24-2)20-15(21)9-8-12-6-4-3-5-7-12/h10,12H,3-9,11H2,1-2H3,(H,20,21) INCHIAUX=ZKBGUGCNXHYECI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118744 SCANS=16309 51.215279 2929.0 53.039009 12839.0 55.054539 34663.0 57.070339 4218.0 59.273319 2910.0 67.054527 218536.0 69.070168 285603.0 71.198952 3227.0 79.054413 550068.0 81.070038 12661.0 83.085747 44204.0 91.054283 32514.0 93.069862 621266.0 94.065033 93973.0 95.049156 15925.0 95.085457 132436.0 97.064636 3714.0 104.049477 3935.0 104.29277 3925.0 105.05703 3837.0 105.069992 6844.0 106.065086 4618.0 107.036301 3862.0 109.052452 3520.0 111.116737 18990.0 119.08532 6035.0 120.044327 5792.0 121.051971 18461.0 121.101013 1014450.0 121.567558 3496.0 122.059792 134032.0 123.067757 39308.0 132.044113 4759.0 136.039612 5784.0 136.075348 5099.0 139.062515 70815.0 139.111526 91002.0 148.038895 70783.0 149.046524 27641.0 150.054443 7211.0 151.061966 23939.0 153.041534 6544.0 154.085907 222566.0 160.039368 5109.0 164.034103 13194.0 164.07045 6635.0 165.054672 17834.0 166.049637 286632.0 166.084595 32531.0 167.057297 94325.0 177.041733 767515.0 180.028473 31205.0 182.044922 48708.0 182.060654 4628.0 182.063858 5400.0 182.080734 68676.0 192.065567 31802.0 194.04512 31612.0 195.052277 2020404.0 210.075714 5764864.0 214.515411 3787.0 348.178833 107290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118745 PEPMASS=370.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)-3-cyclohexylpropanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)CCC3CCCCC3)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H25NO5/c1-23-14-10-13-11-25-19(22)16(13)17(18(14)24-2)20-15(21)9-8-12-6-4-3-5-7-12/h10,12H,3-9,11H2,1-2H3,(H,20,21) INCHIAUX=ZKBGUGCNXHYECI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118745 SCANS=16310 64.627457 2560.0 66.742142 2325.0 73.952957 3899.0 82.399307 3148.0 133.658829 3136.0 180.253555 2681.0 340.016022 3038.0 370.16153 3181225.0 372.012085 3325.0 388.170105 3007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118746 PEPMASS=194.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-4-hydroxychromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H INCHIAUX=HUMZENGQNOATEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118746 SCANS=16311 53.711739 1789.0 65.922623 1998.0 66.743851 2184.0 66.993477 2096.0 85.411148 2047.0 92.929031 13585.0 97.264397 2333.0 115.019127 14230.0 116.928513 2435.0 118.654907 2470.0 130.992584 32543.0 136.209061 2787.0 137.965744 2256.0 150.995804 690253.0 157.96608 2091.0 164.355896 2375.0 176.894974 15573.0 177.904953 3563.0 194.906219 27374.0 194.985718 685705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118747 PEPMASS=197.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-4-hydroxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H INCHIAUX=HUMZENGQNOATEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118747 SCANS=16312 51.023491 3679.0 53.039089 4863.0 58.960979 26763.0 65.039169 3972.0 68.997581 517298.0 73.949654 3117.0 75.02301 3060.0 82.101883 2693.0 86.999687 11685.0 89.038803 31239.0 90.046272 3273.0 93.033737 16031.0 94.041718 23696.0 95.049294 5270.0 97.216904 3307.0 98.999512 40951.0 104.284393 3047.0 111.044006 20602.0 112.43428 2767.0 113.015297 43906.0 113.986191 3558.0 117.034416 3236.0 118.041283 17951.0 118.651077 4590.0 125.015327 439083.0 126.994873 36512.0 129.010223 436187.0 132.958649 4710.0 134.036026 4061.0 138.067352 14020.0 139.006668 4764.0 140.04686 5873.0 141.0103 43415.0 145.005249 4529.0 149.962936 3158.0 153.010071 66362.0 153.578583 2711.0 154.06311 5523.0 154.989487 1738783.0 155.07074 12157.0 163.038101 6258.0 164.047318 3081.0 164.062546 3417.0 167.035446 3852.0 167.070618 11603.0 167.086426 3271.0 169.086365 16327.0 172.042343 3685.0 172.999985 49919.0 174.546432 17368.0 178.988922 5858.0 186.053543 5440.0 193.078201 4409.0 195.993103 3253.0 197.000092 4945499.0 197.079559 48652.0 213.08371 13430.0 306.649902 3143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118748 PEPMASS=390.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-4-hydroxychromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C9H5ClO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H INCHIAUX=HUMZENGQNOATEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118748 SCANS=16313 54.51128 2087.0 60.161751 2316.0 60.53582 2366.0 71.480873 2853.0 87.249474 2429.0 89.607224 2745.0 104.281067 3221.0 105.175949 2547.0 108.363808 2978.0 115.01947 2238.0 150.995712 190156.0 194.985565 398518.0 196.983383 2967.0 307.263611 2609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118749 PEPMASS=429.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc(OC)c1OC INCHI=InChI=1S/C21H20N2O6S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20(24)23-21-22-14(11-30-21)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-11H,6-7H2,1-3H3,(H,22,23,24) INCHIAUX=OOKWNWMFBAPBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118749 SCANS=16314 51.023472 5482.0 53.03904 76781.0 55.018349 3483.0 55.0546 5208.0 65.035698 3317.0 65.03891 35899.0 66.046692 17476.0 67.054543 15397.0 69.033707 15230.0 70.015892 2766.0 71.049362 4060.0 75.044296 18065.0 77.038643 5429.0 78.046547 6245.0 79.054451 250860.0 81.033707 160168.0 81.064873 5045.0 81.070084 133716.0 83.049393 12751.0 85.028572 5535.0 89.107719 2995.0 91.054176 11991.0 93.033478 15853.0 94.041481 42215.0 95.049118 43419.0 96.056976 106307.0 97.028358 5640.0 99.043823 3833.0 105.033211 4469.0 105.044907 5220.0 106.041069 3972.0 107.0121 4974.0 107.048698 23555.0 108.056801 37012.0 109.028412 31046.0 109.06469 190489.0 111.043663 4803.0 111.080338 54296.0 113.023323 43239.0 113.059532 41117.0 118.658257 3914.0 121.02832 33833.0 122.036087 150149.0 123.043953 13055.0 124.051773 272132.0 125.059593 6951.0 127.038544 5776.0 128.046585 68536.0 135.043793 4225.0 136.929688 3085.0 137.022995 57605.0 138.066559 3217.0 139.07518 438706.0 141.01799 71716.0 141.055511 4101.0 143.070221 19491.0 149.005661 4274.0 151.038757 61033.0 152.046555 593425.0 155.033661 7195.0 156.041443 120156.0 167.070679 6192.0 170.057495 6769.0 171.065475 4670.0 180.041122 5990.0 184.036469 42037.0 185.081024 35199.0 195.064972 3236716.0 205.005814 6653.0 208.453201 11355.0 261.03244 72518.0 411.101196 20074.0 429.110382 1462732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118750 PEPMASS=427.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc(OC)c1OC INCHI=InChI=1S/C21H20N2O6S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20(24)23-21-22-14(11-30-21)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-11H,6-7H2,1-3H3,(H,22,23,24) INCHIAUX=OOKWNWMFBAPBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118750 SCANS=16315 68.994972 6687.0 70.982933 12802.0 81.034027 11518.0 92.995193 13083.0 112.985222 4140.0 118.992073 6179.0 130.991882 3918.0 136.00383 12333.0 137.023987 25481.0 142.992172 18643.0 146.011734 3265.0 146.024353 29361.0 159.019333 45098.0 160.040009 3240.0 162.001694 3585.0 162.998718 6396.0 171.019363 5176.0 174.996216 5224.0 176.004715 162344.0 176.990891 3061.0 180.989212 7431.0 188.016464 4551.0 189.996323 24768.0 191.009384 4162.0 191.046341 11313.0 192.989227 27116.0 202.020767 38729.0 202.99231 17385.0 203.046082 5548.0 203.375183 3367.0 203.999664 378211.0 205.025589 32682.0 206.033539 7042.0 211.943695 3099.0 218.028564 32570.0 220.049667 31209.0 221.05687 30342.0 231.021454 3606.0 232.031082 2261004.0 235.071884 35901.0 254.986954 4638.0 292.983795 16020.0 307.035553 4121.0 335.067841 12640.0 335.730042 3367.0 336.038177 3848.0 341.025421 18688.0 342.030365 11238.0 342.979797 98577.0 351.06192 6829.0 354.033966 6031.0 355.040253 7435.0 356.045135 4827.0 362.988678 4929.0 369.016693 13709.0 371.070343 25070.0 382.024872 5242.0 383.076294 22132.0 397.049896 134663.0 399.064301 21410.0 406.978088 4588.0 411.065948 19621.0 412.072662 63388.0 427.096954 1933160.0 551.152527 2993.0 740.843872 3871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118751 PEPMASS=451.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc(OC)c1OC INCHI=InChI=1S/C21H20N2O6S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20(24)23-21-22-14(11-30-21)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-11H,6-7H2,1-3H3,(H,22,23,24) INCHIAUX=OOKWNWMFBAPBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118751 SCANS=16316 77.834251 2633.0 78.114273 2733.0 100.049568 2857.0 104.28582 3505.0 136.213791 3126.0 140.631653 2290.0 140.645523 2309.0 219.370789 2931.0 451.09259 998453.0 806.849731 3121.0 853.576721 3202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118752 PEPMASS=855.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-(2H,3H-benzo[e]1,4-dioxin-6-yl)(1,3-thiazol-2-yl))(3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc(OC)c1OC INCHI=InChI=1S/C21H20N2O6S/c1-25-17-9-13(10-18(26-2)19(17)27-3)20(24)23-21-22-14(11-30-21)12-4-5-15-16(8-12)29-7-6-28-15/h4-5,8-11H,6-7H2,1-3H3,(H,22,23,24) INCHIAUX=OOKWNWMFBAPBHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118752 SCANS=16317 60.571609 3320.0 62.142368 3160.0 66.747078 4440.0 73.957733 3128.0 85.740677 3994.0 92.382889 4690.0 97.625549 3397.0 104.291969 3687.0 118.402191 3628.0 131.560165 3569.0 146.961838 4215.0 158.774475 3369.0 174.956589 19163.0 177.317612 3135.0 204.0 5254.0 232.032074 31663.0 254.888031 3640.0 331.278351 3355.0 427.096863 59523.0 459.920929 4150.0 706.832703 4252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118753 PEPMASS=318.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(1E)-2-(4-ethoxyphenyl)-1-azavinyl (2Z)-3-phenylprop-2-enoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=NOC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-2-21-17-11-8-16(9-12-17)14-19-22-18(20)13-10-15-6-4-3-5-7-15/h3-14H,2H2,1H3/b13-10-,19-14+ INCHIAUX=JCUUFOJYTJIZBH-JWQZUCLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118753 SCANS=16318 53.039139 2684.0 59.421322 2165.0 63.0107 2079.0 66.743912 2706.0 73.953743 2978.0 82.411331 2101.0 107.125526 2197.0 120.044548 7617.0 139.075317 2849.0 148.075577 16760.0 157.974838 2351.0 170.03418 3894.0 170.040466 3118.0 170.057343 47424.0 171.041595 48223.0 171.065247 11895.0 205.256989 2899.0 212.069565 2693.0 318.109558 436101.0 336.11972 3353.0 359.136627 20903.0 359.180908 2421.0 639.675781 2521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118754 PEPMASS=296.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(1E)-2-(4-ethoxyphenyl)-1-azavinyl (2Z)-3-phenylprop-2-enoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C=NOC(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C18H17NO3/c1-2-21-17-11-8-16(9-12-17)14-19-22-18(20)13-10-15-6-4-3-5-7-15/h3-14H,2H2,1H3/b13-10-,19-14+ INCHIAUX=JCUUFOJYTJIZBH-JWQZUCLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118754 SCANS=16319 51.02351 9669.0 53.039089 103895.0 55.018379 14137.0 65.038971 225010.0 68.997437 9298.0 69.033821 10649.0 71.013153 5674.0 77.038986 9498.0 79.018356 3397.0 81.033821 9719.0 83.012917 22528.0 85.931259 2426.0 91.054352 200631.0 92.025887 19292.0 92.049583 29026.0 92.385696 2750.0 93.03376 3659.0 93.069908 18753.0 95.049217 38449.0 97.028259 9617.0 103.054161 194611.0 104.290642 2928.0 105.032883 3017.0 105.044853 11423.0 107.416199 2312.0 109.028267 2361.0 111.04409 17366.0 120.044281 507726.0 121.039543 17124.0 121.064796 12801.0 125.023369 5780.0 131.049057 199835.0 139.064575 2097.0 139.075165 105711.0 148.075531 1091638.0 149.059494 7304.0 149.070877 67715.0 162.887268 2353.0 268.087524 5771.0 296.11911 3246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118755 PEPMASS=244.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2 INCHI=InChI=1S/C14H13NO3/c16-13(17)8-15-12-7-2-1-4-10(12)9-5-3-6-11(9)14(15)18/h1-2,4,7H,3,5-6,8H2,(H,16,17) INCHIAUX=WUWDCYBBYOWOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118755 SCANS=16320 53.94178 3134.0 73.96418 4634.0 115.054802 4954.0 119.147057 3416.0 128.062393 6088.0 129.069778 3617.0 136.233261 3419.0 140.050156 7750.0 141.069458 22253.0 143.085663 26665.0 153.057053 11198.0 153.069946 13906.0 154.06517 15363.0 155.072647 46348.0 167.072708 34158.0 168.080734 434758.0 169.088669 29729.0 170.096344 3100343.0 186.091232 2727140.0 188.096252 6140.0 188.866791 4029.0 198.091202 2339801.0 209.106567 17230.0 212.34053 4125.0 226.086014 1069303.0 239.117462 60166.0 244.096573 2539319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118756 PEPMASS=242.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2 INCHI=InChI=1S/C14H13NO3/c16-13(17)8-15-12-7-2-1-4-10(12)9-5-3-6-11(9)14(15)18/h1-2,4,7H,3,5-6,8H2,(H,16,17) INCHIAUX=WUWDCYBBYOWOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118756 SCANS=16321 53.57119 2155.0 65.123611 1872.0 76.410698 2073.0 78.28894 2104.0 92.409798 2825.0 93.034439 5512.0 94.037712 3106.0 99.264603 2162.0 135.045288 58259.0 136.048431 52457.0 142.066208 96118.0 156.082016 2884.0 168.082047 53358.0 170.060684 10065.0 172.077423 3989.0 182.060181 3900.0 184.076782 80029.0 198.092468 603639.0 200.07164 70318.0 208.66011 11539.0 212.071487 10103.0 242.082504 90334.0 244.232956 2409.0 319.917908 2231.0 368.770966 2579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118757 PEPMASS=266.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2 INCHI=InChI=1S/C14H13NO3/c16-13(17)8-15-12-7-2-1-4-10(12)9-5-3-6-11(9)14(15)18/h1-2,4,7H,3,5-6,8H2,(H,16,17) INCHIAUX=WUWDCYBBYOWOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118757 SCANS=16322 50.473881 2226.0 55.862331 1926.0 62.620239 2092.0 73.196648 2680.0 84.960007 22524.0 127.732262 2135.0 202.97258 2472.0 210.516327 3755.0 212.752243 2535.0 219.52269 3895.0 231.029022 3984.0 235.805298 2832.0 248.066956 27700.0 266.078461 1131807.0 274.074066 13839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118758 PEPMASS=485.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2 INCHI=InChI=1S/C14H13NO3/c16-13(17)8-15-12-7-2-1-4-10(12)9-5-3-6-11(9)14(15)18/h1-2,4,7H,3,5-6,8H2,(H,16,17) INCHIAUX=WUWDCYBBYOWOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118758 SCANS=16323 75.226402 2546.0 77.027641 2346.0 92.410431 3250.0 104.320976 3334.0 109.257957 2693.0 123.462486 2310.0 123.475113 2665.0 138.200012 2739.0 142.065796 16153.0 147.518921 2459.0 168.082382 4914.0 184.076859 14668.0 198.092209 108748.0 200.071198 16354.0 208.255249 12469.0 242.082031 141294.0 254.29715 2675.0 266.986359 2643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118759 PEPMASS=461.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-19-11-12-25(33-2)20(15-19)27-26-23(29-21-5-3-4-6-22(21)30-27)13-17(14-24(26)31)16-7-9-18(28)10-8-16/h3-12,15,17,27,29-30H,13-14H2,1-2H3 INCHIAUX=HHNXCEHQFRCPMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118759 SCANS=16324 57.975941 2668.0 64.977943 3619.0 66.746628 3764.0 66.776123 2822.0 85.106461 3182.0 102.046547 4136.0 102.662354 3409.0 104.292442 3457.0 116.049133 5690.0 117.056763 3250.0 119.060509 18238.0 125.01461 4139.0 130.065231 171859.0 130.076172 5745.0 132.067917 7488.0 133.076096 44399.0 137.015015 38560.0 140.0495 6547.0 142.052841 5458.0 148.998795 3461.0 156.067993 32551.0 157.076096 1539656.0 158.083969 5561.0 159.09169 14064.0 165.010178 90001.0 166.065552 6639.0 167.074249 4409.0 170.083618 14395.0 182.083969 6470.0 183.091751 134394.0 185.070938 1267451.0 189.998611 3401.0 197.071579 5974.0 198.078888 28222.0 211.086609 163191.0 225.064941 4300.0 237.090073 3894.0 245.107773 6637.0 255.068207 12313.0 259.122864 4877.0 269.108215 5191.0 270.115082 4461.0 281.08551 35605.0 287.08371 4256.0 287.117096 6328.0 288.125641 13550.0 295.098877 7686.0 297.074463 3027.0 305.082886 48758.0 323.094299 3409168.0 381.322083 3253.0 461.162292 180080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118760 PEPMASS=459.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-19-11-12-25(33-2)20(15-19)27-26-23(29-21-5-3-4-6-22(21)30-27)13-17(14-24(26)31)16-7-9-18(28)10-8-16/h3-12,15,17,27,29-30H,13-14H2,1-2H3 INCHIAUX=HHNXCEHQFRCPMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118760 SCANS=16325 65.958778 2618.0 68.995232 12994.0 73.96447 3547.0 82.413017 2727.0 92.050163 13111.0 103.748337 2730.0 104.302773 3260.0 108.02179 4909.0 111.00045 11655.0 112.98526 3370.0 117.045647 15964.0 121.029289 14965.0 123.044853 3462.0 126.60585 2863.0 130.05278 5850.0 131.061142 465068.0 133.040054 3025.0 136.227402 3892.0 143.061539 19959.0 145.040314 58379.0 146.960754 3839.0 154.991089 4558.0 157.997452 2708.0 162.042877 21533.0 163.051056 23605.0 167.061127 24950.0 176.047531 3486.0 180.989655 6380.0 193.076447 6189.0 195.055832 5675.0 209.294815 5771.0 225.464127 2992.0 231.091995 3131.0 242.986649 3431.0 245.071472 11226.0 246.079758 10642.0 253.053238 28632.0 261.102478 4116.0 263.082794 4400.0 264.045532 5158.0 265.05191 5007.0 266.987885 4098.0 267.068024 35215.0 273.066223 49503.0 277.053406 29775.0 282.079224 50480.0 283.086975 18528.0 284.070862 4756.0 286.073883 27776.0 290.062042 11884.0 291.071686 4685.0 297.102844 24024.0 299.082123 60518.0 300.090149 12962.0 303.069 124543.0 304.981262 19803.0 305.044281 3306.0 306.043671 4264.0 307.063904 18467.0 308.071716 4449.0 314.103424 20158.0 315.115082 11662.0 319.037262 26160.0 320.00589 4449.0 320.047821 92523.0 321.080139 39126.0 354.978851 57494.0 374.986176 21483.0 381.081268 4114.0 393.080353 64788.0 394.087769 41247.0 395.093811 6288.0 396.067596 24286.0 409.112671 39051.0 411.089569 54891.0 426.115723 5889.0 427.123291 28847.0 441.066803 5655.0 441.136963 212273.0 459.147919 976843.0 479.182159 2994.0 687.510986 3261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118761 PEPMASS=483.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-19-11-12-25(33-2)20(15-19)27-26-23(29-21-5-3-4-6-22(21)30-27)13-17(14-24(26)31)16-7-9-18(28)10-8-16/h3-12,15,17,27,29-30H,13-14H2,1-2H3 INCHIAUX=HHNXCEHQFRCPMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118761 SCANS=16326 55.787922 2571.0 58.495541 2408.0 73.41909 3121.0 87.80587 2583.0 107.047836 2460.0 429.138977 4444.0 468.123901 10641.0 483.14444 1389633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118762 PEPMASS=505.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(2,5-dimethoxyphenyl)-3-(4-chlorophenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b] benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)c1 INCHI=InChI=1S/C27H25ClN2O3/c1-32-19-11-12-25(33-2)20(15-19)27-26-23(29-21-5-3-4-6-22(21)30-27)13-17(14-24(26)31)16-7-9-18(28)10-8-16/h3-12,15,17,27,29-30H,13-14H2,1-2H3 INCHIAUX=HHNXCEHQFRCPMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118762 SCANS=16327 52.92868 2224.0 54.234211 2444.0 80.564407 2398.0 82.41713 2758.0 104.305794 4053.0 108.516823 2370.0 115.27536 2427.0 124.884216 2597.0 131.061325 25072.0 146.961517 3528.0 208.149948 14407.0 225.243271 2821.0 268.959808 2458.0 290.987335 3100.0 303.068695 3935.0 303.22879 3741.0 354.979309 3121.0 441.137604 4115.0 459.147308 55316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118763 PEPMASS=423.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-5-(methylethyl)-1-(2-methylthioethyl)-4,6-dioxo- 1,2,3,5,3a,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O INCHI=InChI=1S/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27) INCHIAUX=XIJJZKASKOJNGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118763 SCANS=16328 53.03878 3392.0 53.111919 3558.0 56.049881 39422.0 58.065331 19573.0 60.0811 13716.0 61.011021 470750.0 65.03891 57560.0 66.739967 4453.0 67.041809 20646.0 67.054543 232376.0 68.049789 45835.0 73.951462 4069.0 75.022743 4048.0 75.026497 59220.0 79.054291 25742.0 80.049759 25717.0 81.057152 5441.0 81.070053 40623.0 82.065262 624730.0 83.049347 12707.0 87.025993 20643.0 91.054283 34708.0 92.049454 314135.0 93.033211 21000.0 93.057533 35260.0 94.04158 24663.0 94.065117 34722.0 95.049057 50889.0 96.044128 18644.0 98.023537 6605.0 100.039391 33045.0 102.037262 24719.0 103.054039 259760.0 104.052238 3186.0 104.281616 3359.0 107.04879 22249.0 108.044243 19797.0 109.028183 6816.0 109.064667 47033.0 110.02317 3891.0 110.036057 27238.0 110.05986 165522.0 111.025909 4502.0 111.043961 32308.0 113.042099 34881.0 115.056793 15462.0 119.059441 3830.0 120.044144 211242.0 121.027939 4639.0 121.064468 4844.0 122.03669 25688.0 123.043297 6301.0 124.050842 3692.0 125.059624 54445.0 125.069542 6655.0 126.053596 4412.0 129.069458 14464.0 130.065292 13074.0 131.048935 506592.0 133.030853 8372.0 135.043655 14179.0 136.038727 7973.0 137.047043 97243.0 137.059341 788129.0 138.04393 5825.0 138.054764 74677.0 139.038132 6019.0 140.052567 60992.0 140.070694 4272.0 141.036484 15036.0 141.069366 14066.0 143.049225 5751.0 148.040756 4661.0 149.05954 17471.0 150.054352 38508.0 151.038208 7279.0 152.070282 226839.0 152.106552 4691.0 152.999741 15214.0 153.053909 8379.0 153.065689 59142.0 153.39566 3583.0 156.080566 97956.0 157.064133 17280.0 158.059662 14793.0 159.043747 149242.0 161.05954 30240.0 162.055054 3855.0 163.051987 31659.0 163.075027 273771.0 164.033554 34427.0 164.070908 5587.0 165.018066 15069.0 168.023941 30996.0 168.047073 72914.0 169.031662 5694.0 169.064484 14938.0 169.09697 7045.0 173.082367 5398.0 174.054306 29739.0 174.068558 4027.0 175.062012 15916.0 176.070206 20904.0 177.054138 7323.0 178.049515 7992.0 178.086136 6730.0 180.100952 14046.0 181.097351 16682.0 182.044006 13746.0 182.06012 5523.0 183.047089 350437.0 184.075272 264357.0 185.026001 5288.0 185.083099 21649.0 186.053513 6119.0 187.074799 16277.0 188.070175 225129.0 188.105606 26640.0 189.054077 70663.0 189.077515 37004.0 190.086075 41189.0 191.069626 24915.0 194.058945 4249.0 195.112427 404957.0 198.091492 5361.0 199.074905 53023.0 200.069778 16389.0 201.076904 117447.0 202.08548 7011.0 205.097153 41347.0 211.060745 6417.0 212.069794 48075.0 214.085068 4658.0 216.101456 912714.0 217.047852 14812.0 218.116699 22011.0 222.075317 13994.0 225.086044 6545.0 227.068741 4806.0 229.071838 27583.0 230.079987 4697.0 234.075409 27860.0 241.098282 4963.0 242.079758 23916.0 243.114975 33249.0 244.096085 83890.0 249.081863 7475.0 253.09938 6817.0 270.076874 5285.0 276.122589 106019.0 281.094788 111314.0 282.075989 4592.0 284.093781 5748.0 287.101898 197012.0 292.097382 5484.0 294.131104 4013.0 299.105103 88711.0 303.131348 7293.0 303.169342 159329.0 329.148621 582013.0 349.140747 3866.0 351.172546 131325.0 357.141602 4937.0 358.41452 3756.0 375.155457 15219.0 377.151886 627933.0 379.168121 38186.0 423.157104 2343761.0 444.417755 3896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118764 PEPMASS=421.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-5-(methylethyl)-1-(2-methylthioethyl)-4,6-dioxo- 1,2,3,5,3a,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O INCHI=InChI=1S/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27) INCHIAUX=XIJJZKASKOJNGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118764 SCANS=16329 58.28204 2613.0 60.975079 2913.0 66.413078 2845.0 73.96772 3544.0 80.050232 3665.0 82.070541 2648.0 82.414391 4143.0 86.059464 2868.0 93.322693 3384.0 96.081467 2994.0 98.02462 193626.0 104.304466 3367.0 108.02179 23016.0 108.045387 124474.0 112.076637 72398.0 121.029381 6382.0 122.037201 185642.0 123.044472 6054.0 133.016998 17621.0 134.024582 186209.0 135.033142 25095.0 135.043716 4012.0 136.016617 5740.0 136.233047 3297.0 137.061005 23626.0 139.087906 6582.0 140.071594 149785.0 146.027527 92850.0 148.040359 13103.0 148.052399 3813.0 150.055908 30642.0 152.000748 3162.0 152.07106 4181.0 157.05304 5237.0 160.040268 23834.0 161.06076 23604.0 162.055862 66783.0 174.032166 56157.0 174.055954 221702.0 175.063721 632394.0 189.055664 93600.0 190.087234 511585.0 193.098022 446733.0 201.078918 6471.0 206.021866 14869.0 214.052155 2999.0 216.102783 5556.0 223.066772 17130.0 226.09082 42602.0 229.074142 6059.0 231.090652 6110.0 234.076935 251323.0 238.090576 243464.0 241.101364 73385.0 255.053772 3666.0 259.08493 123475.0 259.115967 3951.0 269.105896 5016.0 274.108521 82873.0 276.124207 15432.0 282.080353 574241.0 312.12384 19459.0 329.150269 106822.0 375.018646 4100.0 377.154205 78982.0 421.083313 5539.0 421.143555 103116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118765 PEPMASS=445.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-5-(methylethyl)-1-(2-methylthioethyl)-4,6-dioxo- 1,2,3,5,3a,6a-hexahydro-2,5-diazapentalenecarboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(CCSC)(C(=O)O)C3C(=O)N(C(C)C)C(=O)C23)c1O INCHI=InChI=1S/C20H26N2O6S/c1-10(2)22-17(24)13-14(18(22)25)20(19(26)27,8-9-29-4)21-15(13)11-6-5-7-12(28-3)16(11)23/h5-7,10,13-15,21,23H,8-9H2,1-4H3,(H,26,27) INCHIAUX=XIJJZKASKOJNGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118765 SCANS=16330 56.090359 2678.0 56.952099 2648.0 61.011051 163289.0 68.82589 2565.0 72.798569 2911.0 90.185783 2747.0 92.376457 3998.0 95.060349 22074.0 133.051575 2943.0 136.212753 3285.0 140.049789 3822.0 143.063446 46492.0 144.044708 12936.0 147.067902 4601.0 159.041382 180758.0 161.046936 58736.0 176.070236 182534.0 184.039734 3011.0 185.110428 5657.0 192.045517 11396.0 194.783478 2759.0 199.036209 286515.0 207.092331 66653.0 214.083923 12679.0 217.046936 3224.0 218.117386 17857.0 225.102707 509157.0 240.066849 4136.0 240.098709 101979.0 244.056961 3431.0 258.07666 4735.0 258.109131 66687.0 262.086731 15260.0 265.098663 15909.0 277.097809 16417.0 280.216736 3078.0 298.105682 11885.0 306.076019 48529.0 321.088776 5741.0 353.146301 81071.0 373.154968 20040.0 399.134094 5915.0 401.14978 223207.0 427.128693 19263.0 445.139221 1518928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118766 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118766 SCANS=16331 76.24852 183341.0 77.039291 217772.0 82.381104 233854.0 92.357674 287274.0 103.05468 991735.0 104.049622 254968.0 104.262207 227368.0 109.274651 194264.0 118.065804 363132.0 118.62561 206001.0 128.049789 4892937.0 130.065247 25807366.0 146.060059 32594974.0 156.044327 836574.0 174.054993 155441088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118767 PEPMASS=196.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118767 SCANS=16332 54.39505 5558.0 55.348789 5458.0 55.93504 9503.0 70.428963 5755.0 87.786217 5528.0 96.136803 5678.0 104.263603 7257.0 114.630989 5552.0 121.683968 5569.0 152.047058 1094514.0 170.057159 34196.0 172.870941 6145.0 173.022583 33986.0 175.000885 7765.0 196.036865 681254.0 213.003891 7887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118768 PEPMASS=402.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[6-(methylsulfonyl)benzothiazol-2-yl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCc4ccccc4C3)sc2c1 INCHI=InChI=1S/C19H19N3O3S2/c1-27(24,25)15-6-7-16-17(10-15)26-19(20-16)21-18(23)12-22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10H,8-9,11-12H2,1H3,(H,20,21,23) INCHIAUX=VSZZYABXAZZKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118768 SCANS=16333 54.857441 3234.0 70.029007 9007.0 79.054642 6687.0 82.416283 4919.0 90.549919 3701.0 91.054283 202591.0 92.396057 4295.0 93.001427 3416.0 93.069893 5332.0 103.054153 13878.0 105.069778 243252.0 108.301582 3331.0 115.054047 95902.0 117.069687 721371.0 118.064796 17772.0 118.077347 28588.0 119.085381 603964.0 128.061569 19362.0 129.069733 234214.0 130.064911 100072.0 131.0728 526064.0 131.541199 3597.0 132.080414 5936.0 134.095932 15975.0 144.080643 294461.0 145.088516 7594.0 145.639023 6421.0 146.096191 11715293.0 146.556305 11341.0 172.073517 5256.0 174.090973 199054.0 182.014618 29050.0 229.009354 145888.0 241.00914 27817.0 269.003479 7489.0 323.110321 6763.0 402.09317 2826523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118769 PEPMASS=400.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[6-(methylsulfonyl)benzothiazol-2-yl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCc4ccccc4C3)sc2c1 INCHI=InChI=1S/C19H19N3O3S2/c1-27(24,25)15-6-7-16-17(10-15)26-19(20-16)21-18(23)12-22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10H,8-9,11-12H2,1H3,(H,20,21,23) INCHIAUX=VSZZYABXAZZKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118769 SCANS=16334 57.97522 30384.0 63.962318 3578.0 65.998253 4924.0 73.97316 3193.0 78.985527 18516.0 79.957207 55157.0 91.030128 20208.0 92.403526 2913.0 102.20919 2956.0 107.991707 3420.0 118.691292 2726.0 119.016121 3256.0 119.02504 63393.0 119.033897 5142.0 120.008942 11633.0 120.999138 22457.0 122.012047 4672.0 123.00222 3380.0 123.986183 13176.0 124.993843 3499.0 135.00235 15798.0 136.022186 14385.0 138.985535 12113.0 139.981415 4591.0 147.019958 178309.0 148.009888 44670.0 149.017365 20032.0 150.99707 174776.0 162.997116 70163.0 164.004929 133688.0 178.991959 30730.0 179.999573 22242.0 195.022766 5945.0 199.762711 2642.0 199.983826 19575.0 211.972961 18667.0 214.099518 6563.0 225.967957 3945.0 225.987564 232241.0 226.995468 1616741.0 296.015625 3400.0 324.081665 25908.0 353.08316 20651.0 364.78009 2746.0 365.485718 2865.0 372.615204 3227.0 392.842804 2542.0 400.079224 1307359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118770 PEPMASS=424.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[6-(methylsulfonyl)benzothiazol-2-yl]-2-(2-1,2,3,4-tetrahydroisoquinolyl)ace tamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCc4ccccc4C3)sc2c1 INCHI=InChI=1S/C19H19N3O3S2/c1-27(24,25)15-6-7-16-17(10-15)26-19(20-16)21-18(23)12-22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10H,8-9,11-12H2,1H3,(H,20,21,23) INCHIAUX=VSZZYABXAZZKSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118770 SCANS=16335 51.838051 2156.0 82.409492 2251.0 92.390984 2534.0 129.92749 2333.0 135.812424 2403.0 145.157211 2673.0 146.096619 2394.0 171.812836 2699.0 183.358612 2250.0 424.075195 122831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118771 PEPMASS=453.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-ylthio]methyl}hydroquinoli n-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(SCc2cc(O)nc3ccccc23)nnc1-c1cccc(Br)c1 INCHI=InChI=1S/C21H17BrN4OS/c1-2-10-26-20(14-6-5-7-16(22)11-14)24-25-21(26)28-13-15-12-19(27)23-18-9-4-3-8-17(15)18/h2-9,11-12H,1,10,13H2,(H,23,27) INCHIAUX=DCURNQBQRBZWTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118771 SCANS=16336 53.002659 10986.0 55.02935 16824.0 56.049889 19754.0 60.00317 5141.0 60.998241 5675.0 62.44714 4550.0 66.734459 5304.0 68.049652 6847.0 69.044792 9471.0 70.995377 8153.0 72.003067 5621.0 73.010872 9684.0 81.04496 57936.0 82.052849 6461.0 82.387619 5314.0 85.01078 19264.0 86.005928 7882.0 87.013687 7387.0 89.038353 8699.0 90.046494 21188.0 91.054314 8396.0 92.369293 4382.0 95.049187 6111.0 99.001083 225448.0 102.04673 5208.0 103.0541 154026.0 104.049263 20848.0 113.01651 50346.0 114.024208 20643.0 115.054047 97082.0 116.049271 8229.0 116.061943 9843.0 117.057243 43684.0 118.041618 8007.0 118.052017 10605.0 118.06498 59676.0 119.060257 7294.0 121.051949 4540.0 123.054733 7613.0 128.049347 78092.0 128.061874 72416.0 129.058121 8709.0 129.069748 67326.0 130.065002 3339673.0 132.044296 113531.0 140.049393 57617.0 141.05719 227586.0 142.065216 74882.0 142.077042 7887.0 143.060532 15909.0 143.072708 26713.0 143.085419 49943.0 144.06839 9930.0 144.080414 8378.0 145.051819 69747.0 145.063385 70366.0 145.076096 69567.0 146.059875 304429.0 149.046875 25809.0 152.04892 7280.0 152.061783 65668.0 153.057144 10041.0 153.069565 247227.0 154.065002 80528.0 154.077652 7200.0 155.059555 18073.0 155.072556 101271.0 156.044281 24914.0 156.067856 8223.0 156.08107 52013.0 157.051071 7884.0 157.0634 31334.0 157.07605 13477.0 158.059845 797618.0 158.083847 21223.0 159.067688 2028273.0 160.021225 73441.0 160.075363 56158.0 161.029007 22460.0 162.03688 178370.0 166.06459 36073.0 167.073471 9495.0 168.080811 63625.0 169.051346 9493.0 169.065109 6290.0 169.088669 22062.0 170.059036 85805.0 170.071274 175622.0 170.096222 411180.0 171.054779 56654.0 171.068481 8897.0 172.02124 576898.0 172.062378 95145.0 172.075943 8281.0 173.029266 137743.0 173.070023 61966.0 174.036774 21857.0 175.008423 25482.0 177.038498 39991.0 178.032211 5920.0 178.06485 35396.0 179.072876 30331.0 180.08049 897361.0 180.951599 23879.0 181.088516 7720.0 181.959595 275738.0 182.059113 5060.0 182.096024 30207.0 183.067444 760037.0 184.07402 668075.0 185.072525 5118.0 185.094193 50282.0 186.090851 8517.0 187.031845 19948.0 188.01622 160746.0 189.023972 839785.0 190.031784 5981871.0 192.047043 21290.0 196.075409 371733.0 196.970398 34454.0 197.08345 64363.0 198.068588 98244.0 198.090973 2226749.0 199.099976 194473.0 200.107269 5230.0 200.96434 5339.0 201.035919 9320.0 202.031647 195549.0 202.067276 10811.0 203.004028 7566.0 203.026199 6034.0 208.971207 24257.0 212.051987 18814.0 213.046082 10907.0 215.039398 37753.0 217.085236 5581.0 218.062744 20687.0 221.990677 20545.0 223.9814 481091.0 230.062851 448377.0 231.046585 21022.0 235.980423 271928.0 236.986435 14935.0 237.562454 4581.0 240.942749 6586.0 247.981857 34888.0 248.990097 9530.0 249.996887 25234.0 254.94632 9839.0 255.953094 150547.0 255.982269 9201.0 260.988434 9416.0 261.997162 152288.0 264.012482 1527932.0 267.95343 23018.0 274.098419 9831.0 276.013153 18567.0 279.953125 776805.0 280.97467 5356.0 293.968719 196772.0 294.97702 37449.0 295.984528 23402.0 300.10022 25681.0 314.412659 4816.0 324.008484 5208.0 326.966583 20098.0 332.074036 5766.0 339.124817 6569.0 351.022614 20284.0 378.008942 50776.0 379.017883 199654.0 382.989502 5348.0 391.018005 29945.0 396.974182 7501.0 408.976074 4694.0 410.989807 136674.0 411.997406 17731.0 413.002716 7209.0 419.048767 154307.0 420.058105 42853.0 450.548187 5493.0 453.036926 8821350.0 455.542572 6909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118772 PEPMASS=451.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-ylthio]methyl}hydroquinoli n-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(SCc2cc(O)nc3ccccc23)nnc1-c1cccc(Br)c1 INCHI=InChI=1S/C21H17BrN4OS/c1-2-10-26-20(14-6-5-7-16(22)11-14)24-25-21(26)28-13-15-12-19(27)23-18-9-4-3-8-17(15)18/h2-9,11-12H,1,10,13H2,(H,23,27) INCHIAUX=DCURNQBQRBZWTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118772 SCANS=16337 63.81263 3310.0 78.918602 1681650.0 81.045578 54077.0 83.546089 3071.0 96.929459 3536.0 118.029694 5431.0 136.211334 3098.0 144.044907 3663.0 157.05275 34358.0 158.060822 361823.0 160.022186 63274.0 168.044098 3773.0 169.040298 3239.0 174.039459 2968.0 183.221207 3255.0 188.017288 195055.0 189.042923 78095.0 215.474213 3725.0 221.966766 50690.0 224.927979 4228.0 228.588135 3656.0 239.911652 3992.0 252.931107 1540908.0 253.938873 727582.0 261.997345 7224.0 265.939117 21710.0 268.925873 20315.0 277.93924 3850.0 293.970184 464508.0 307.203918 3481.0 378.012024 6736.0 379.022156 14636.0 408.97522 6527.0 409.9823 12904.0 451.022827 1663243.0 776.141602 3772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118773 PEPMASS=475.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-ylthio]methyl}hydroquinoli n-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(SCc2cc(O)nc3ccccc23)nnc1-c1cccc(Br)c1 INCHI=InChI=1S/C21H17BrN4OS/c1-2-10-26-20(14-6-5-7-16(22)11-14)24-25-21(26)28-13-15-12-19(27)23-18-9-4-3-8-17(15)18/h2-9,11-12H,1,10,13H2,(H,23,27) INCHIAUX=DCURNQBQRBZWTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118773 SCANS=16338 54.868511 3122.0 75.533562 3014.0 82.387642 3742.0 86.24247 2496.0 87.103447 2820.0 130.064728 4101.0 178.281631 2685.0 181.049545 49149.0 212.013824 32921.0 285.993835 22290.0 301.93512 27438.0 315.950195 4013.0 316.958893 19141.0 329.252045 3071.0 348.947754 11596.0 474.511749 11961.0 475.019104 2632916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118774 PEPMASS=497.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{[5-(3-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-ylthio]methyl}hydroquinoli n-2-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCn1c(SCc2cc(O)nc3ccccc23)nnc1-c1cccc(Br)c1 INCHI=InChI=1S/C21H17BrN4OS/c1-2-10-26-20(14-6-5-7-16(22)11-14)24-25-21(26)28-13-15-12-19(27)23-18-9-4-3-8-17(15)18/h2-9,11-12H,1,10,13H2,(H,23,27) INCHIAUX=DCURNQBQRBZWTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118774 SCANS=16339 65.136551 2738.0 78.918457 8797.0 82.268951 2554.0 101.91716 2306.0 118.666618 2437.0 158.765015 2510.0 177.026062 2478.0 185.413193 2826.0 193.574036 2427.0 203.167542 2253.0 209.967682 4523.0 451.023895 3328.0 461.320496 2807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118775 PEPMASS=394.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl]-1,2,3,4-tetrahydroisoqu inoline CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H21N3O4S2/c1-19(2)26(23,24)18-16-7-9-17(10-8-16)25(21,22)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3 INCHIAUX=MWZRJINWYQTYDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118775 SCANS=16340 59.544708 3197.0 63.961971 56859.0 64.639969 2556.0 64.969833 16583.0 65.998192 6043.0 68.013847 15072.0 73.702377 3119.0 78.034554 14136.0 79.957123 224563.0 80.964813 22236.0 90.034737 15683.0 91.042297 5589.0 91.757927 3411.0 92.050323 6482.0 94.029747 130127.0 95.013603 6998.0 96.009079 75627.0 99.986214 3899.0 104.305054 3793.0 105.021919 4822.0 106.029808 44030.0 107.037643 247852.0 108.012543 149657.0 108.020882 5888.0 121.01693 6182.0 122.024773 922245.0 126.002167 22650.0 138.001984 108663.0 153.982697 3447.0 153.996887 137137.0 155.004883 61227.0 157.991852 13178.0 169.991898 16908.0 199.055145 15275.0 201.034286 65801.0 214.041931 158551.0 214.065063 5510.0 249.653397 2747.0 263.015656 3528.0 285.069458 11267.0 286.078369 625448.0 287.087341 10730.0 342.951599 2902.0 394.090149 1629147.0 446.970612 2680.0 465.584625 3231.0 784.17395 3326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118776 PEPMASS=396.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl]-1,2,3,4-tetrahydroisoqu inoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H21N3O4S2/c1-19(2)26(23,24)18-16-7-9-17(10-8-16)25(21,22)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3 INCHIAUX=MWZRJINWYQTYDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118776 SCANS=16341 51.853359 3584.0 54.034229 3523.0 63.02338 49188.0 65.039062 6151.0 65.656113 2654.0 73.950661 3673.0 79.054573 4294.0 80.049767 15431.0 81.057701 26519.0 82.065353 19359.0 84.959801 3807.0 90.034027 160675.0 91.041847 138280.0 92.016632 351618.0 92.049667 19532.0 93.057518 11135.0 94.06517 35301.0 104.049118 10137.0 104.061943 4381.0 105.069939 99442.0 106.028969 6842.0 106.065392 5216.0 107.072861 15066.0 108.011414 1519052.0 108.044197 67985.0 108.080711 53933.0 110.060013 15512.0 110.265984 3277.0 115.054176 17284.0 117.057289 27435.0 117.06974 39163.0 118.064827 4734.0 119.060371 19562.0 120.068382 3590.0 124.03949 7184.0 126.022133 13252.0 130.06517 60273.0 131.059448 3697.0 131.088165 3028.0 132.080795 968367.0 132.445724 2946.0 133.088562 19726.0 134.096436 731342.0 135.091293 39633.0 153.996368 5252.0 156.010818 5270.0 168.01123 4138.0 180.080109 3850.0 182.00238 35157.0 213.069489 5204.0 215.048355 108575.0 217.958099 38895.0 223.122711 59193.0 227.059387 14281.0 263.015198 651538.0 322.020325 3040.0 351.046387 472645.0 396.104309 343969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118777 PEPMASS=791.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl]-1,2,3,4-tetrahydroisoqu inoline CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H21N3O4S2/c1-19(2)26(23,24)18-16-7-9-17(10-8-16)25(21,22)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3 INCHIAUX=MWZRJINWYQTYDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118777 SCANS=16342 63.023418 27428.0 73.949837 3838.0 76.021294 4816.0 80.049797 7539.0 81.057617 19356.0 82.065613 6014.0 83.80645 3551.0 90.033897 82576.0 91.04187 70774.0 92.016647 215724.0 92.023163 8643.0 92.0495 20515.0 94.065109 21557.0 96.044998 5970.0 100.550957 3824.0 104.278976 4389.0 105.069977 63852.0 105.218147 3537.0 107.073387 4583.0 108.011421 1084427.0 108.043869 35571.0 108.08075 32836.0 110.060593 11427.0 115.054092 6298.0 116.155098 3722.0 117.057953 7198.0 117.069901 27167.0 118.065353 4196.0 126.022202 7483.0 130.065369 35413.0 132.080811 701545.0 133.077316 5875.0 133.088608 25397.0 134.096436 499389.0 135.091187 31375.0 136.203751 5335.0 168.0121 5237.0 178.691757 3748.0 182.001541 16654.0 210.355179 5642.0 215.048416 138130.0 217.064316 4571.0 217.957794 42681.0 223.12558 4443.0 227.059692 24136.0 242.701233 3869.0 263.015137 191226.0 263.047119 7706.0 281.862915 4236.0 322.020966 8195.0 351.046295 213560.0 396.10437 1217116.0 662.213135 3906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118778 PEPMASS=789.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(dimethylamino)sulfonyl]amino}phenyl)sulfonyl]-1,2,3,4-tetrahydroisoqu inoline CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 INCHI=InChI=1S/C17H21N3O4S2/c1-19(2)26(23,24)18-16-7-9-17(10-8-16)25(21,22)20-12-11-14-5-3-4-6-15(14)13-20/h3-10,18H,11-13H2,1-2H3 INCHIAUX=MWZRJINWYQTYDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118778 SCANS=16343 55.163181 2916.0 60.545502 4420.0 69.175003 3290.0 79.957199 4982.0 100.574051 2926.0 104.299118 5316.0 105.28373 2931.0 107.037827 5901.0 118.667702 5310.0 122.02478 28431.0 136.222702 3558.0 144.394409 3581.0 153.996658 3346.0 213.027435 3247.0 286.079132 23902.0 384.123322 3410.0 394.089966 84973.0 460.179199 3380.0 764.668884 3549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118779 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=emodin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 INCHIAUX=RHMXXJGYXNZAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118779 SCANS=16344 53.357811 2029.0 54.202599 2070.0 62.66074 2278.0 104.31353 2273.0 136.23201 2728.0 158.950699 2820.0 169.066086 3174.0 172.886093 19248.0 180.058044 16498.0 181.066238 37426.0 182.037689 12396.0 183.013168 2444.0 185.060898 11622.0 195.045624 2533.0 196.055191 3443.0 197.061249 43320.0 200.88147 13613.0 207.045517 10540.0 210.0327 27859.0 213.056473 12208.0 224.04866 12404.0 225.056076 375068.0 227.034668 20409.0 240.043747 9366.0 241.050873 133629.0 256.037628 4291.0 269.046051 1131308.0 287.782135 2614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118780 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=emodin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 INCHIAUX=RHMXXJGYXNZAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118780 SCANS=16345 50.04282 2113.0 89.512268 2067.0 104.317993 2270.0 118.689247 2846.0 172.885223 4770.0 197.061401 3009.0 200.8806 9448.0 210.828506 2498.0 225.05571 39554.0 241.051971 5302.0 269.045593 160683.0 269.209412 2471.0 286.968964 2325.0 376.677887 2047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118781 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=emodin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 INCHIAUX=RHMXXJGYXNZAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118781 SCANS=16346 65.038948 16868.0 68.997726 22114.0 71.704628 2514.0 91.054443 30177.0 91.4487 3022.0 92.313477 2762.0 95.012863 43583.0 104.36895 2783.0 106.861343 2491.0 115.05426 15018.0 117.069908 11470.0 135.04393 58328.0 137.023163 29985.0 141.069962 55766.0 141.980148 2930.0 145.064865 56143.0 155.048004 2952.0 159.079514 2831.0 169.064789 81148.0 173.059738 215728.0 187.038681 39415.0 187.074783 9716.0 197.059662 315490.0 201.054535 290605.0 203.034637 5430.0 203.070297 17718.0 215.069748 5659.0 225.029053 5595.0 225.054428 197143.0 229.049393 382221.0 238.460663 2679.0 243.065857 18806.0 253.049988 23536.0 261.373871 2507.0 271.059937 1870721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118782 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=emodin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 INCHIAUX=RHMXXJGYXNZAPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118782 SCANS=16347 65.038757 11468.0 68.997292 11532.0 73.94194 3350.0 84.959717 4119.0 91.054291 23855.0 95.012642 26477.0 115.053963 4610.0 117.069443 4475.0 135.043854 34322.0 137.023102 20295.0 141.069717 34933.0 145.064606 36722.0 169.064423 44514.0 173.059631 126674.0 179.543411 3167.0 187.038651 20386.0 187.07486 5404.0 197.059418 201344.0 201.054352 184555.0 203.069519 6063.0 207.814728 2496.0 215.069458 4203.0 225.054138 123027.0 229.049225 264346.0 243.06514 12616.0 253.049362 14098.0 260.931488 2664.0 271.059601 1276313.0 271.317627 12260.0 271.65097 2626.0 288.88089 2407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118783 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Acetosyringone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)cc(OC)c1O INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 INCHIAUX=OJOBTAOGJIWAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118783 SCANS=16348 53.039021 2607.0 54.79319 2075.0 56.21801 1930.0 56.965141 4017.0 66.73954 2405.0 67.291992 2316.0 73.141586 2098.0 73.816406 2259.0 73.949257 2481.0 82.393539 2818.0 84.960007 2855.0 92.371162 2341.0 95.049393 25403.0 96.465668 2225.0 109.064941 2112.0 111.887672 2196.0 123.044083 34778.0 125.023193 18247.0 132.958298 2866.0 139.035919 4442.0 140.046875 418794.0 150.968689 4337.0 154.141953 2109.0 155.070297 352148.0 155.974518 4694.0 173.080704 17257.0 185.397232 2138.0 197.080948 125725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118784 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Acetosyringone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)cc(OC)c1O INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 INCHIAUX=OJOBTAOGJIWAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118784 SCANS=16349 53.039021 9936.0 55.93491 2859.0 56.965199 3493.0 61.011169 13567.0 65.038933 4480.0 66.068123 2357.0 66.731377 2909.0 67.054581 5119.0 70.95816 2822.0 72.937553 12806.0 73.938316 3487.0 77.657112 2274.0 79.021446 18366.0 81.070007 3116.0 89.940697 2493.0 90.947853 11008.0 93.070419 2607.0 94.073463 2726.0 95.049156 65691.0 95.055412 4112.0 108.958267 4357.0 109.064949 3649.0 110.0364 4877.0 111.043503 3435.0 119.049583 3170.0 123.043938 106249.0 125.023376 60127.0 139.035767 3924.0 140.046829 1218071.0 150.951065 5633.0 150.969727 2690.0 155.070221 977754.0 159.527054 2409.0 173.080856 62694.0 174.982773 2301.0 175.538239 2168.0 178.944473 3672.0 182.052948 3801.0 196.955261 4519.0 197.080719 370915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118785 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Acetosyringone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)cc(OC)c1O INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 INCHIAUX=OJOBTAOGJIWAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118785 SCANS=16350 73.948837 2235.0 91.443878 1999.0 91.921013 2063.0 92.928978 9609.0 104.276176 3015.0 109.029289 9511.0 116.928299 2791.0 130.992645 27277.0 133.428284 2069.0 137.012451 3204.0 137.024536 104564.0 165.019424 480391.0 176.895065 13475.0 179.03508 8366.0 179.615601 2203.0 180.042969 356333.0 183.647537 2232.0 194.905853 25316.0 195.066467 136685.0 213.226501 2777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118786 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Acetosyringone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)cc(OC)c1O INCHI=InChI=1S/C10H12O4/c1-6(11)7-4-8(13-2)10(12)9(5-7)14-3/h4-5,12H,1-3H3 INCHIAUX=OJOBTAOGJIWAGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118786 SCANS=16351 69.31443 2030.0 71.368553 2040.0 75.617104 2058.0 92.929138 3376.0 109.029343 2326.0 137.02417 33712.0 150.916367 2631.0 165.019135 264223.0 176.89537 4270.0 180.042648 238975.0 192.433533 2505.0 194.906464 11711.0 195.065857 63146.0 244.923599 2165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118787 PEPMASS=405.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-(2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxohydropyridino[2,3-b]pyridi ne-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(Cl)c(F)cc2c1=O INCHI=InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3 INCHIAUX=JLSXYCZRMYCIMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118787 SCANS=16352 80.257446 3007.0 92.387657 3776.0 104.296463 2722.0 106.427238 2759.0 113.279671 2769.0 123.325912 2647.0 140.001816 2979.0 171.975952 2921.0 192.40033 2569.0 209.584549 3118.0 213.216095 2381.0 238.7146 2512.0 376.988678 13200.0 405.021179 3037974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118788 PEPMASS=383.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-(2,4-difluorophenyl)-7-chloro-6-fluoro-4-oxohydropyridino[2,3-b]pyridi ne-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(Cl)c(F)cc2c1=O INCHI=InChI=1S/C17H10ClF3N2O3/c1-2-26-17(25)10-7-23(13-4-3-8(19)5-11(13)20)16-9(14(10)24)6-12(21)15(18)22-16/h3-7H,2H2,1H3 INCHIAUX=JLSXYCZRMYCIMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118788 SCANS=16353 50.259201 2975.0 50.555 2907.0 79.647324 3580.0 84.922737 3946.0 127.85569 3256.0 134.004181 3589.0 141.985275 35714.0 168.524796 2980.0 218.021576 18326.0 243.035919 14416.0 245.031555 216248.0 246.039291 263435.0 253.997116 656339.0 257.02948 4682.0 261.001709 88917.0 262.011566 6845.0 263.041809 86570.0 273.026001 85689.0 274.033417 79645.0 275.042023 4572.0 279.012604 15264.0 279.999817 18742.0 281.007904 501919.0 283.007416 29217.0 288.996094 6163.0 291.036896 102401.0 293.007965 224151.0 299.016632 6603.0 307.006714 46251.0 309.002594 968910.0 336.996643 148357.0 353.280945 4263.0 355.008118 4844550.0 356.01474 3755.0 357.01001 6629.0 370.579193 3349.0 378.023712 30980.0 383.039246 952800.0 395.534424 4038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118789 PEPMASS=234.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[4-(tert-butyl)phenyl]carbonylamino}acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16) INCHIAUX=DGHGSRKOCYEOSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118789 SCANS=16354 50.889709 2336.0 54.595501 2173.0 56.013432 2105.0 59.497021 2616.0 62.057289 2474.0 64.514977 2288.0 66.75721 3023.0 76.387154 3006.0 80.026283 12747.0 92.39679 3123.0 99.92572 3317.0 101.924561 3384.0 108.021584 56791.0 118.673439 2325.0 136.237076 2954.0 136.503693 2678.0 140.184708 2675.0 149.097153 4685.0 163.023636 2830.0 163.112015 3087.0 177.09256 13072.0 177.37529 2545.0 188.107819 75332.0 190.123642 719147.0 208.042068 9241.0 216.102173 3821.0 220.097763 25485.0 234.113617 2675608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118790 PEPMASS=236.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[4-(tert-butyl)phenyl]carbonylamino}acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16) INCHIAUX=DGHGSRKOCYEOSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118790 SCANS=16355 54.40696 2561.0 55.05439 9553.0 57.070339 32242.0 57.677132 2583.0 64.871147 3442.0 67.054527 11344.0 70.825539 2612.0 73.95768 4150.0 79.054588 11473.0 91.054367 194426.0 93.069962 31185.0 94.153282 2722.0 95.049057 5360.0 103.054077 3344.0 104.290131 3378.0 105.06987 252987.0 107.085487 4207.0 115.053749 5097.0 117.069794 12678.0 118.07753 19661.0 122.072357 2800.0 131.085709 43909.0 133.101181 35293.0 143.007187 2728.0 145.06543 3303.0 146.072556 494290.0 150.067337 90162.0 151.112045 41206.0 160.56842 6282.0 161.095963 7122173.0 161.626602 10333.0 236.103836 5256.0 236.128296 86049.0 240.620117 2826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118791 PEPMASS=469.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[4-(tert-butyl)phenyl]carbonylamino}acetic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16) INCHIAUX=DGHGSRKOCYEOSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118791 SCANS=16356 60.482761 2577.0 61.500801 2438.0 82.425591 2922.0 99.976723 2290.0 108.021744 6435.0 166.372574 2496.0 188.107635 4688.0 190.123718 160179.0 207.887115 2604.0 208.222382 5608.0 208.245407 5018.0 220.096786 3587.0 228.953644 2706.0 231.248596 2855.0 234.113541 685218.0 267.078888 2363.0 278.982758 2569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118792 PEPMASS=258.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[4-(tert-butyl)phenyl]carbonylamino}acetic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-13(2,3)10-6-4-9(5-7-10)12(17)14-8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16) INCHIAUX=DGHGSRKOCYEOSW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118792 SCANS=16357 56.742779 1875.0 66.74456 2119.0 76.076851 1929.0 92.380653 2233.0 149.060257 2924.0 155.818787 2738.0 194.681763 2203.0 208.876678 4133.0 208.896515 3973.0 258.109833 755821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118793 PEPMASS=416.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)OCCC(C)C)c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H29NO6/c1-15(2)11-12-30-23(26)20(16-9-7-6-8-10-16)24-22(25)17-13-18(27-3)21(29-5)19(14-17)28-4/h6-10,13-15,20H,11-12H2,1-5H3,(H,24,25) INCHIAUX=HCYOVKGEOKOZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118793 SCANS=16358 51.023449 6517.0 53.036461 5893.0 53.039101 90489.0 55.018349 6512.0 55.054749 4422.0 65.038948 53392.0 66.046791 19215.0 67.018097 5102.0 67.054802 26720.0 68.025879 7970.0 68.997513 6854.0 69.033813 14686.0 69.070023 5691.0 71.049393 5497.0 75.044449 26584.0 77.038857 7011.0 78.046532 16211.0 79.054497 343196.0 80.061882 4111.0 81.03373 248037.0 81.070137 178287.0 81.075523 6887.0 82.041557 6520.0 83.012993 3410.0 83.0495 21954.0 85.02861 5413.0 91.054329 34561.0 92.026047 14693.0 93.033699 18703.0 94.041428 49399.0 95.049263 76418.0 96.05703 166061.0 96.108231 3052.0 97.028557 4931.0 97.064613 6719.0 98.03653 3289.0 99.044357 6487.0 105.033127 4750.0 105.044724 7083.0 106.041656 6099.0 107.012657 5592.0 107.049187 35636.0 108.056908 56442.0 109.028587 47191.0 109.064743 254337.0 111.043747 7366.0 111.080383 65781.0 113.02298 38575.0 113.059517 51052.0 118.652786 4406.0 121.028488 43416.0 121.064819 4408.0 122.036148 216200.0 122.046288 7037.0 123.043983 22768.0 124.051849 378278.0 125.059471 6279.0 127.038551 14249.0 128.046646 70891.0 134.035934 3099.0 135.044403 11481.0 137.023178 92223.0 139.075226 580789.0 141.018341 74851.0 143.070435 23482.0 151.038666 101273.0 152.046631 795814.0 155.034286 7652.0 156.041565 157127.0 156.055771 6295.0 166.02504 3497.0 167.069855 7761.0 170.057236 7751.0 171.064835 4258.0 180.041321 6235.0 184.036392 51834.0 185.081131 40937.0 195.065063 5808046.0 209.488892 3389.0 283.095276 17770.0 285.112274 4742.0 300.122833 71945.0 328.117981 32386.0 399.90332 3448.0 416.206177 21693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118794 PEPMASS=438.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylbutyl 2-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)OCCC(C)C)c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H29NO6/c1-15(2)11-12-30-23(26)20(16-9-7-6-8-10-16)24-22(25)17-13-18(27-3)21(29-5)19(14-17)28-4/h6-10,13-15,20H,11-12H2,1-5H3,(H,24,25) INCHIAUX=HCYOVKGEOKOZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118794 SCANS=16359 64.906738 2880.0 88.64637 2750.0 104.290154 3013.0 116.198357 2995.0 162.46022 2897.0 195.064713 5565.0 209.205109 5733.0 234.073059 21057.0 368.109863 135033.0 368.160675 6046.0 423.164398 5906.0 435.815826 3688.0 438.188202 4830495.0 440.577423 4002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118795 PEPMASS=777.694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Thyroxine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) INCHIAUX=XUIIKFGFIJCVMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118795 SCANS=16360 63.023361 80655.0 64.031197 21427.0 65.038887 57051.0 66.046806 83255.0 67.041962 7104.0 68.997452 22337.0 74.023949 44795.0 77.002327 9417.0 77.038834 9993.0 78.046677 71803.0 79.018051 38150.0 79.041931 6775.0 80.049667 68527.0 81.03373 11181.0 89.038773 132815.0 90.040443 9510.0 90.046494 172743.0 91.018059 148988.0 91.054413 66610.0 91.743752 5886.0 92.019287 9889.0 92.025742 217280.0 92.04966 24337.0 93.033669 50711.0 95.036308 8804.0 102.046494 27196.0 103.054237 56840.0 104.049423 401482.0 105.033546 85130.0 105.057281 450449.0 106.041206 12756.0 107.012733 9740.0 107.049072 13463.0 108.044144 37758.0 109.028236 8912.0 111.031487 59516.0 115.054153 290925.0 116.049461 31347.0 116.06192 27112.0 117.057259 1049380.0 118.041161 9052.0 118.065086 328854.0 119.013039 40128.0 119.036591 6350.0 126.046623 29814.0 127.053902 44971.0 128.062012 13377.0 129.069595 39881.0 130.064651 11822.0 131.048965 27002.0 132.019943 9216.0 132.044418 85582.0 133.052246 93019.0 134.059952 26662.0 139.054153 157901.0 140.050934 10988.0 140.062103 158790.0 141.069824 656024.0 142.064758 6701.0 143.049118 29411.0 144.056229 12540.0 145.028275 30557.0 145.064484 41000.0 150.0466 22138.0 151.027405 7970.0 151.054047 10530.0 152.062027 138172.0 153.057266 18566.0 153.069901 76091.0 153.914993 8460.0 154.041092 10090.0 154.064667 69944.0 155.049011 786942.0 156.056488 7182.0 156.921448 5694.0 158.035431 6266.0 160.015686 11319.0 161.023544 7826.0 166.064545 43046.0 167.048218 17765.0 167.072891 406991.0 168.056763 668407.0 168.08075 353831.0 169.064713 1671542.0 170.035324 10671.0 170.059525 22741.0 172.052078 8063.0 176.919922 12609.0 177.927124 26497.0 178.064896 101693.0 179.048798 408620.0 180.058289 10116.0 180.080872 9649.0 181.064774 320661.0 182.036346 171455.0 182.057007 14856.0 183.044052 316193.0 184.052383 23382.0 186.030884 34342.0 187.038651 31558.0 190.934631 25415.0 194.060425 45376.0 195.044144 84721.0 195.067719 134071.0 196.032242 7816.0 196.052246 239582.0 196.075562 932732.0 197.059677 2204282.0 198.030701 7828.0 199.038177 11073.0 200.046097 10187.0 203.942719 28625.0 204.914551 32871.0 205.922455 31561.0 206.059265 62928.0 207.022858 10179.0 207.04393 186249.0 207.067612 81968.0 208.051788 99804.0 209.059464 49060.0 210.031021 9655.0 210.054565 24113.0 211.03891 249459.0 211.062027 12219.0 212.047104 10703.0 216.95079 496060.0 217.922073 322960.0 218.929657 8092.0 219.936905 29425.0 222.054962 100545.0 223.062683 1878344.0 224.046463 60154.0 224.069946 417923.0 225.054367 150702.0 228.041214 30542.0 230.928833 6537.0 231.937698 30941.0 231.961685 27108.0 232.945633 482875.0 233.91597 25075.0 234.924133 20896.0 235.038605 34644.0 236.046692 56303.0 238.048767 22506.0 239.033661 8023.0 239.058151 34039.0 242.953583 161590.0 243.937912 7752.0 243.961945 66500.0 244.909058 9432.0 244.96962 27931.0 245.940842 32451.0 253.049072 111447.0 259.956543 1326403.0 260.964233 89141.0 263.928406 6008.0 266.966827 44497.0 272.941071 7936.0 277.958313 45443.0 280.945465 88632.0 281.951874 8792.0 293.951721 59461.0 294.961151 128528.0 295.969116 92158.0 304.830872 6313.0 304.944305 12006.0 305.953918 27354.0 306.960785 64514.0 308.939972 105785.0 309.948029 726238.0 312.935547 59289.0 316.833435 20778.0 320.940521 32916.0 321.972565 48488.0 322.955841 2544814.0 323.963806 1871441.0 324.935394 35938.0 326.950592 11100.0 332.82843 48345.0 332.966888 8139.0 333.946808 217029.0 334.955109 75885.0 335.961334 90221.0 336.935059 620018.0 337.943542 161860.0 338.950928 9633.0 345.834015 190953.0 348.961182 54904.0 349.96701 436139.0 350.973755 691291.0 351.958801 98433.0 353.936981 61067.0 354.944946 9167.0 358.840637 46317.0 360.821045 81864.0 361.942841 24920.0 362.951385 70046.0 370.865936 9127.0 378.944458 92234.0 379.953461 274215.0 383.946716 8175.0 414.829437 8084.0 421.866943 12050.0 432.858704 33312.0 435.843903 12521.0 439.400085 5980.0 448.787231 6818.0 448.85257 178714.0 449.860962 31794.0 450.867737 111850.0 450.933411 7584.0 460.856232 24398.0 461.858032 23700.0 464.84787 48525.0 475.863434 26267.0 476.870453 101889.0 477.879608 32580.0 478.865356 42106.0 488.845947 43410.0 506.856781 25807.0 576.763977 138602.0 577.772827 10403.0 591.751038 51478.0 603.772522 6835.0 604.783386 231799.0 605.762817 6463.0 615.749695 7088.0 633.762085 893525.0 718.657288 162231.0 731.688171 4312030.0 741.67749 7372.0 760.662964 72406.0 772.713867 32578.0 777.694031 183812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118796 PEPMASS=775.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Thyroxine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23) INCHIAUX=XUIIKFGFIJCVMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118796 SCANS=16361 72.004318 10124.0 72.008682 255692.0 73.969597 4807.0 82.523483 5289.0 126.530083 9788.0 126.904709 18989970.0 127.280708 14102.0 136.239609 7923.0 250.654205 4810.0 253.80928 34224.0 254.819534 8119.0 292.947144 7411.0 359.813446 44994.0 415.862579 6875.0 475.865021 44405.0 476.872284 73592.0 479.830322 6028.0 574.750427 290434.0 588.769653 95865.0 603.777527 315462.0 603.887512 10667.0 631.746826 40093.0 648.770447 19333.0 702.661072 44527.0 730.654846 11509.0 758.653076 151651.0 775.67926 136828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118797 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(3-methylphenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(C)c1 INCHI=InChI=1S/C12H15NO3/c1-3-16-11(14)8-13-12(15)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=DKGJZABVHWZXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118797 SCANS=16362 53.002831 3198.0 53.038971 4696.0 55.018311 18450.0 55.054539 2774.0 65.038933 184054.0 67.054581 112602.0 68.068527 2675.0 73.950851 2787.0 82.393433 2948.0 91.054298 376134.0 95.049042 25175.0 109.064713 183244.0 119.049057 4093297.0 127.892128 2348.0 132.050644 2817.0 132.080292 12154.0 148.075302 46181.0 157.972153 2695.0 172.764618 2553.0 176.070312 119532.0 196.216858 2567.0 204.102005 5536.0 211.069748 2755.0 211.091125 4489.0 222.112061 53507.0 224.730423 2637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118798 PEPMASS=244.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(3-methylphenyl)carbonylamino]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(C)c1 INCHI=InChI=1S/C12H15NO3/c1-3-16-11(14)8-13-12(15)10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3,(H,13,15) INCHIAUX=DKGJZABVHWZXTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118798 SCANS=16363 84.959686 3334.0 131.308731 2237.0 151.077728 2308.0 157.96843 2281.0 160.536255 2171.0 205.243729 2322.0 235.693344 2413.0 244.093994 760628.0 245.915985 2089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118799 PEPMASS=228.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-chlorophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C10H10ClNO3/c1-15-9(13)6-12-10(14)7-3-2-4-8(11)5-7/h2-5H,6H2,1H3,(H,12,14) INCHIAUX=DQTCDUUSFLMZQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118799 SCANS=16364 50.015621 5631.0 51.02343 61582.0 55.018349 4662.0 55.934799 15870.0 57.070309 3762.0 62.451111 2441.0 62.963741 3330.0 64.344078 2751.0 68.822983 2273.0 72.937431 3880.0 75.023239 6175.0 77.541206 2711.0 79.018181 19677.0 83.012817 2800.0 86.999741 151165.0 90.947746 5031.0 110.999619 12296.0 114.994209 11635.0 125.015106 10161.0 127.171371 2737.0 128.950516 11999.0 129.009933 59197.0 135.945206 3664.0 136.206711 3008.0 136.953812 3404.0 138.994446 3523128.0 142.501617 2584.0 146.961014 6314.0 152.026123 15085.0 157.005127 14685.0 163.939713 19186.0 168.020844 178771.0 181.950638 10198.0 182.036484 12011.0 186.030502 11467.0 186.956436 11775.0 196.015778 211370.0 204.967529 3718.0 205.635498 2771.0 210.031281 27529.0 210.878616 3144.0 228.041641 60568.0 228.232132 49114.0 233.798981 2930.0 308.651215 2747.0 384.225677 2816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118800 PEPMASS=250.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-chlorophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C10H10ClNO3/c1-15-9(13)6-12-10(14)7-3-2-4-8(11)5-7/h2-5H,6H2,1H3,(H,12,14) INCHIAUX=DQTCDUUSFLMZQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118800 SCANS=16365 50.250229 2232.0 85.343521 2267.0 92.378189 3184.0 104.287247 2921.0 105.976646 1931.0 136.207809 2636.0 138.994766 2940.0 185.926727 4110.0 197.592621 2026.0 203.937286 10729.0 208.944275 8714.0 209.169006 6012.0 226.923492 3093.0 226.954102 4382.0 250.023254 62583.0 269.692627 2719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118801 PEPMASS=401.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-{[(adamantanylmethyl)methylamino]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N(C)CC34CC5CC(CC(C5)C3)C4)cc12 INCHI=InChI=1S/C22H28N2O3S/c1-14-5-21(25)23-20-4-3-18(9-19(14)20)28(26,27)24(2)13-22-10-15-6-16(11-22)8-17(7-15)12-22/h3-5,9,15-17H,6-8,10-13H2,1-2H3,(H,23,25) INCHIAUX=FCUROAUACPVVLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118801 SCANS=16366 60.427811 2866.0 62.243191 2721.0 64.742203 2710.0 66.738373 3347.0 67.054512 5193.0 68.944267 3125.0 72.605743 2581.0 79.054443 3055.0 81.070183 9978.0 93.069946 22417.0 98.910988 3323.0 104.280167 3704.0 104.432877 2917.0 105.070473 3083.0 107.072777 4830.0 107.085419 15135.0 115.053947 6423.0 119.085327 4741.0 121.100792 3557.0 130.064514 3525.0 131.301208 2859.0 135.067657 5001.0 135.116821 26621.0 140.049255 5410.0 141.057587 3737.0 142.064774 43529.0 147.067871 15505.0 149.132492 112516.0 158.059769 20874.0 159.06842 14789.0 160.075439 211546.0 174.054855 3721.0 175.062454 64828.0 176.070389 326031.0 177.34198 2882.0 178.158813 418939.0 182.925369 2968.0 187.069214 3228.0 191.057434 918005.0 193.06134 3962.0 206.027115 4713.0 224.037521 86120.0 251.048737 6290.0 253.063599 276963.0 401.188538 2528376.0 412.265594 3151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118802 PEPMASS=399.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-{[(adamantanylmethyl)methylamino]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N(C)CC34CC5CC(CC(C5)C3)C4)cc12 INCHI=InChI=1S/C22H28N2O3S/c1-14-5-21(25)23-20-4-3-18(9-19(14)20)28(26,27)24(2)13-22-10-15-6-16(11-22)8-17(7-15)12-22/h3-5,9,15-17H,6-8,10-13H2,1-2H3,(H,23,25) INCHIAUX=FCUROAUACPVVLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118802 SCANS=16367 54.326462 2512.0 59.685162 2481.0 66.744751 3368.0 79.957108 35688.0 92.928886 5499.0 92.995529 17111.0 101.662613 2907.0 104.285301 3070.0 108.045357 14667.0 130.992371 10239.0 132.04541 14195.0 133.052872 5241.0 145.053146 4554.0 158.061249 19263.0 160.040359 591252.0 161.047638 24292.0 169.585144 2933.0 173.048172 402937.0 185.38588 2786.0 188.035187 18137.0 209.812836 8702.0 216.98967 10687.0 221.015289 3517.0 222.022736 12181.0 228.990097 3213.0 242.987488 2753.0 246.982773 14127.0 266.986328 10629.0 282.979462 2789.0 309.986389 4414.0 328.98288 3371.0 332.977722 3178.0 378.977631 19102.0 398.986664 42676.0 399.175018 1320867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118803 PEPMASS=285.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-6-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(O)cc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-8-12(18)5-6-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=AXTXAKVFCNXMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118803 SCANS=16368 53.429871 2524.0 60.06329 2338.0 63.101791 2865.0 73.955963 2749.0 78.918419 3229.0 82.400391 2427.0 85.842262 2296.0 89.57563 2482.0 92.378281 2998.0 95.013512 3184.0 95.635651 2384.0 120.961517 3036.0 132.021042 11303.0 133.02887 9958.0 135.000565 11891.0 148.956711 4267.0 150.995255 6028.0 157.976044 2988.0 160.016434 252448.0 174.032181 23818.0 193.06543 6006.0 199.032364 3922.0 201.046036 3363.0 202.73877 2541.0 205.06546 5493.0 210.94072 4183.0 213.046783 2939.0 216.989868 5799.0 221.060135 15708.0 229.043671 18385.0 234.030762 3254.0 241.042313 182181.0 242.013672 44533.0 243.0215 12954.0 248.047287 4513.0 249.055008 12648.0 256.029266 26030.0 257.037506 58539.0 264.988953 5035.0 267.021393 5309.0 268.03125 4832.0 269.000549 12275.0 270.008759 937343.0 283.016479 11656.0 284.024017 32930.0 285.032166 1454283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118804 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-6-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(O)cc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-8-12(18)5-6-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=AXTXAKVFCNXMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118804 SCANS=16369 55.01823 13621.0 65.038818 4896.0 68.997467 16198.0 72.988533 2774.0 81.033249 3518.0 82.581322 3628.0 83.204247 2978.0 84.959518 6424.0 91.054222 111755.0 94.041344 37510.0 102.046219 50253.0 103.054176 15981.0 107.048912 55909.0 109.028236 20444.0 115.034798 3580.0 115.053749 14910.0 119.049004 269288.0 120.657013 2772.0 121.028374 4025.0 123.044022 18775.0 125.015083 132659.0 130.041351 17608.0 131.049088 54024.0 136.191849 4685.0 137.01503 546936.0 138.994446 57706.0 144.265839 2963.0 147.043762 178238.0 148.89946 4136.0 149.015045 109608.0 152.061356 26545.0 153.069824 19418.0 161.758728 3213.0 163.03009 3624.0 165.010101 63971.0 165.069489 83194.0 166.017395 7624.0 166.077316 20675.0 167.085144 329038.0 168.092621 21713.0 175.031342 4404.0 175.822021 3066.0 176.061707 7606.0 177.069687 66201.0 178.041565 12883.0 178.07724 137271.0 179.085114 83488.0 180.092529 30168.0 181.064331 209493.0 182.072815 3965.0 189.046921 3806.0 189.070023 14016.0 190.077423 7462.0 191.085388 13643.0 194.07196 6681.0 195.080109 362166.0 196.087875 635133.0 199.029327 3998.0 203.061768 5352.0 205.063278 21454.0 206.072479 50547.0 207.079987 164639.0 208.087967 178569.0 209.05925 5019.0 213.045944 82393.0 215.026398 5643.0 216.032944 12229.0 223.037964 4170.0 223.049622 7281.0 223.07489 375320.0 224.082672 1451607.0 225.046921 3908.0 228.032974 66960.0 228.185944 3100.0 231.056595 184807.0 234.067062 4907.0 241.039886 49714.0 244.028091 133628.0 251.069458 154498.0 252.077682 13528.0 258.041443 3381.0 259.051147 35042.0 286.035522 5020.0 287.046173 4212350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118805 PEPMASS=331.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-6-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(O)cc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-8-12(18)5-6-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=AXTXAKVFCNXMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118805 SCANS=16370 50.47139 2547.0 55.96801 2280.0 57.280579 2461.0 63.20892 2483.0 68.995323 2845.0 92.928902 2451.0 113.403587 2615.0 130.992584 2365.0 136.219208 2937.0 145.471741 2616.0 160.016388 30261.0 178.992081 4601.0 180.988647 4516.0 181.067551 2302.0 185.118347 5718.0 211.960129 3358.0 216.988647 4948.0 223.934311 2410.0 230.061508 2425.0 241.042465 27211.0 244.441711 2355.0 257.036591 5781.0 270.008636 97899.0 285.032135 269731.0 309.859741 2305.0 310.975189 2737.0 330.979401 62567.0 331.248749 28894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118806 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-6-hydroxy-4-methylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(O)cc12 INCHI=InChI=1S/C16H11ClO3/c1-9-13-8-12(18)5-6-14(13)20-16(19)15(9)10-3-2-4-11(17)7-10/h2-8,18H,1H3 INCHIAUX=AXTXAKVFCNXMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118806 SCANS=16371 52.394569 1907.0 54.18111 1929.0 61.248539 2151.0 70.747223 2656.0 77.872231 2436.0 86.204437 2688.0 88.296638 2207.0 89.322197 2257.0 98.920143 2097.0 104.276337 2303.0 127.01226 4693.0 130.46138 2330.0 134.524063 2195.0 189.668549 2248.0 202.263748 2429.0 205.392303 1984.0 212.318008 2873.0 267.901031 2205.0 309.028168 190267.0 309.165771 2741.0 309.203857 2864.0 327.036591 2608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118807 PEPMASS=257.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO2/c16-13-7-3-2-6-11(13)12-9-10-5-1-4-8-14(10)18-15(12)17/h1-9H INCHIAUX=DOJRAGZSWYBHIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118807 SCANS=16372 65.506462 2741.0 73.951462 3724.0 79.480042 3005.0 91.877586 3002.0 106.64624 3026.0 107.085167 6282.0 115.106758 3017.0 116.790413 2936.0 135.080338 6731.0 139.054413 4058.0 141.069458 24214.0 152.061462 6317.0 165.06955 1124937.0 166.077377 2431479.0 166.86264 2952.0 168.704193 3119.0 169.064529 17776.0 176.061539 80370.0 177.069366 100671.0 178.077301 923083.0 183.079941 95173.0 193.077209 80086.0 194.07222 1904219.0 199.030502 22733.0 201.046051 915975.0 208.542465 14198.0 211.030807 6199.0 213.046097 39890.0 221.059128 363466.0 222.066299 53939.0 229.041016 32097.0 257.035614 4265952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118808 PEPMASS=279.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenyl)chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1-c1ccccc1Cl INCHI=InChI=1S/C15H9ClO2/c16-13-7-3-2-6-11(13)12-9-10-5-1-4-8-14(10)18-15(12)17/h1-9H INCHIAUX=DOJRAGZSWYBHIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118808 SCANS=16373 73.946617 2131.0 75.011047 2244.0 80.947922 18910.0 92.370064 2314.0 104.277496 2782.0 122.030457 2227.0 149.02327 14935.0 195.23819 2447.0 233.013138 2070.0 279.018188 34631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118809 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=INDOLE-3-CARBOXALDEHYDE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H INCHIAUX=OLNJUISKUQQNIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118809 SCANS=16374 66.930473 2313.0 84.237312 2422.0 91.054352 413358.0 101.41642 2613.0 108.848671 2441.0 117.057213 95090.0 118.065079 3261256.0 122.019569 10030.0 123.022697 9600.0 146.060013 542461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118810 PEPMASS=144.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=INDOLE-3-CARBOXALDEHYDE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H INCHIAUX=OLNJUISKUQQNIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118810 SCANS=16375 54.336479 1874.0 57.952721 1709.0 78.537453 1944.0 79.42807 1726.0 87.170258 2324.0 116.050728 4697.0 126.034843 2300.0 144.045624 329895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118811 PEPMASS=409.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 INCHI=InChI=1S/C22H17ClN2O4/c1-27-15-9-13(10-16(12-15)28-2)21(26)24-14-7-8-20-19(11-14)25-22(29-20)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26) INCHIAUX=ATIWXSVSVPMBDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118811 SCANS=16376 58.06012 3125.0 65.038879 14547.0 65.254677 2880.0 66.73658 3227.0 67.054588 12510.0 68.997681 12476.0 75.547997 3021.0 79.018097 3142.0 79.054626 6349.0 81.033569 6677.0 84.132187 3038.0 92.025574 3863.0 94.041946 5214.0 95.049088 40248.0 106.029068 3436.0 107.03653 5386.0 107.048714 4616.0 108.020523 48613.0 109.028503 15850.0 109.06469 18248.0 111.044159 7276.0 121.039574 2601.0 122.036057 61112.0 123.043991 19326.0 123.678589 3471.0 124.051666 44305.0 125.059647 15681.0 135.054611 4822.0 137.059433 15712.0 138.01033 20631.0 138.994949 6973.0 139.075256 43872.0 141.05455 398033.0 151.038956 2683978.0 155.07016 275668.0 164.070709 7660.0 165.054626 608556.0 167.072403 5667.0 178.086273 6671.0 186.054382 3884.0 195.067245 23531.0 211.062836 28260.0 214.049194 26112.0 243.031204 44583.0 244.039062 76440.0 245.048325 6668.0 246.031326 253470.0 270.091583 5215.0 271.026489 122251.0 273.987823 4151.0 323.05899 16514.0 351.052307 93574.0 366.013214 6411.0 391.084991 5191.0 393.061707 5158.0 394.072113 16796.0 409.09433 2925784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118812 PEPMASS=407.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 INCHI=InChI=1S/C22H17ClN2O4/c1-27-15-9-13(10-16(12-15)28-2)21(26)24-14-7-8-20-19(11-14)25-22(29-20)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26) INCHIAUX=ATIWXSVSVPMBDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118812 SCANS=16377 59.357552 2733.0 63.02364 4708.0 67.018707 19656.0 68.998154 3446.0 79.832573 2240.0 82.405807 3056.0 82.930237 2827.0 92.386673 3228.0 92.995453 22350.0 93.626427 2655.0 94.224716 2600.0 95.013763 259866.0 96.992813 30138.0 107.013397 5456.0 108.990898 2469.0 110.000931 20003.0 111.008759 5055.0 123.008797 35894.0 136.218613 3906.0 137.061127 3642.0 138.03212 65629.0 139.003464 5303.0 142.992645 5007.0 146.98735 3908.0 168.116165 2757.0 180.989334 6250.0 188.109406 3083.0 192.990936 3481.0 204.989212 3653.0 233.034943 5903.0 242.98674 4754.0 247.781403 2801.0 269.013184 19246.0 313.242188 2687.0 320.978973 3658.0 342.979004 36002.0 348.034058 4669.0 366.979034 6194.0 376.026184 3693.0 386.977539 11241.0 391.050568 14135.0 392.057648 14257.0 407.080505 745663.0 432.037354 2737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118813 PEPMASS=431.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 INCHI=InChI=1S/C22H17ClN2O4/c1-27-15-9-13(10-16(12-15)28-2)21(26)24-14-7-8-20-19(11-14)25-22(29-20)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26) INCHIAUX=ATIWXSVSVPMBDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118813 SCANS=16378 56.176689 2151.0 56.609779 2653.0 57.15551 2376.0 65.528267 2499.0 66.534683 2459.0 66.734993 2574.0 77.078644 2227.0 90.976753 48569.0 112.972656 2424.0 158.963959 5906.0 226.951843 32959.0 380.010803 4903.0 431.013763 11166.0 431.076019 211046.0 449.086029 66219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118814 PEPMASS=453.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-[2-(2-chlorophenyl)benzoxazol-5-yl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1 INCHI=InChI=1S/C22H17ClN2O4/c1-27-15-9-13(10-16(12-15)28-2)21(26)24-14-7-8-20-19(11-14)25-22(29-20)17-5-3-4-6-18(17)23/h3-12H,1-2H3,(H,24,26) INCHIAUX=ATIWXSVSVPMBDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118814 SCANS=16379 66.427559 2637.0 68.9953 5312.0 77.806763 2624.0 84.990562 2734.0 86.986183 3025.0 95.013687 48602.0 101.073677 2449.0 104.662849 2588.0 112.985657 423914.0 119.965363 2469.0 138.03186 9780.0 157.976028 2934.0 180.973297 90290.0 188.292206 2635.0 248.960449 168817.0 266.983063 3511.0 269.014008 2865.0 302.661713 2497.0 316.947021 26623.0 316.983612 4154.0 358.866882 2812.0 392.05722 12492.0 407.080902 144764.0 452.980835 11807.0 484.14801 3364.0 646.937561 2680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118815 PEPMASS=398.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-methoxyphenyl)-11-(4-pyridyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1 -f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccncc2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-30-19-8-6-16(7-9-19)18-14-22-24(23(29)15-18)25(17-10-12-26-13-11-17)28-21-5-3-2-4-20(21)27-22/h2-13,18,25,27-28H,14-15H2,1H3 INCHIAUX=JPSRTIPVKBXNMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118815 SCANS=16380 53.03904 10433.0 65.039101 51106.0 67.018661 9403.0 79.041847 10206.0 79.05452 36168.0 80.049797 6922346.0 81.057564 10121.0 91.054253 59332.0 92.049637 314368.0 93.057457 74844.0 94.028412 13030.0 94.064987 14714.0 95.036423 9658.0 96.044434 47651.0 103.054077 41320.0 104.049477 188607.0 104.271973 9469.0 105.069763 40350.0 106.028976 8404.0 106.065247 46265.0 107.060432 299001.0 108.044159 19547.0 108.068176 598549.0 109.064873 17014.0 111.032204 13063.0 115.054512 10603.0 116.049561 42028.0 117.057419 32096.0 118.0411 46193.0 118.064957 104155.0 118.638893 11904.0 119.060272 271063.0 120.044273 11680.0 121.064796 692791.0 128.061676 9890.0 129.045654 12074.0 129.069534 13348.0 130.065186 277116.0 131.04953 15012.0 131.060272 30881.0 132.032867 14735.0 132.044449 423184.0 132.067719 59313.0 133.064743 634835.0 133.076035 2519891.0 135.044144 37934.0 135.080673 61248.0 142.052429 9696.0 142.064926 46620.0 143.060577 42344.0 144.044983 15103.0 144.056747 33443.0 144.068344 17229.0 144.079971 12703.0 145.053406 12579.0 145.06485 78462.0 145.076187 16932.0 146.060272 75080.0 147.055145 18612.0 147.080475 53888.0 155.060654 12185.0 156.044296 86807.0 156.068008 76807.0 156.080795 16880.0 157.076019 1127864.0 157.953918 11231.0 158.060013 149184.0 158.072327 12955.0 159.054764 28404.0 159.079269 19454.0 159.092194 40451.0 160.039185 8473.0 161.059677 1396358.0 165.069992 7968.0 166.064774 12996.0 168.068024 10546.0 169.075928 92716.0 171.054855 67529.0 174.067276 15834.0 177.065674 36959.0 181.075409 41361.0 182.084045 36908.0 183.0746 16551.0 183.091827 248123.0 184.077759 24219.0 185.070908 5902866.0 187.075058 55253.0 192.080948 19840.0 193.074936 17998.0 195.091751 59108.0 196.086136 12866.0 197.070679 42761.0 198.078186 19952.0 198.102509 8254.0 201.08992 9442.0 204.080139 39309.0 205.090775 76817.0 206.084015 14031.0 207.092392 109059.0 209.083282 66266.0 209.107193 44819.0 211.086456 238189.0 217.088165 38874.0 218.084503 55215.0 219.09137 639037.0 220.085403 107476.0 221.093536 172575.0 222.103256 191223.0 223.100403 70028.0 224.107483 132095.0 231.091644 52896.0 232.075165 10747.0 233.082367 64847.0 234.10347 154183.0 235.086227 199581.0 235.110138 53422.0 236.093979 89878.0 236.117645 247086.0 237.102203 34381.0 238.12265 86667.0 245.10585 44276.0 246.102539 539520.0 247.085129 342201.0 248.082047 35947.0 248.108963 90509.0 249.08844 124299.0 250.096283 14701.0 250.122787 85309.0 251.094208 25732.0 251.117935 305512.0 257.104523 9702.0 258.101074 49163.0 259.110992 29130.0 261.101166 45907.0 262.098022 93121.0 262.132233 52053.0 263.103912 75225.0 264.11264 414683.0 266.117035 301966.0 271.111023 13749.0 272.117737 101357.0 273.103088 55961.0 274.115204 9304.0 275.117004 48087.0 276.111176 18169.0 277.100433 17047.0 277.13266 138912.0 287.117432 19315.0 288.115875 12632.0 289.134796 9317.0 290.12912 142819.0 291.113373 19228.0 292.1315 70818.0 293.129181 42515.0 295.122528 31388.0 301.133331 34017.0 304.121399 16550.0 305.12796 75973.0 306.136688 32215.0 319.143768 1158804.0 323.117615 18241.0 324.127533 35407.0 331.144043 9754.0 338.139221 16201.0 339.148956 95379.0 340.145172 51892.0 348.125244 15174.0 350.126923 16505.0 353.164825 18588.0 354.158966 19984.0 356.175079 89017.0 363.142334 11103.0 364.143646 55530.0 365.154724 61556.0 367.140533 13174.0 369.157959 120656.0 380.17627 202785.0 381.160065 204785.0 382.155121 37774.0 383.162964 43226.0 398.185974 16356520.0 400.255951 32091.0 403.868988 10142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118816 PEPMASS=199.597 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-methoxyphenyl)-11-(4-pyridyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1 -f]1,4-diazepin-1-one CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccncc2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-30-19-8-6-16(7-9-19)18-14-22-24(23(29)15-18)25(17-10-12-26-13-11-17)28-21-5-3-2-4-20(21)27-22/h2-13,18,25,27-28H,14-15H2,1H3 INCHIAUX=JPSRTIPVKBXNMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118816 SCANS=16381 53.039082 3757.0 55.93491 258920.0 56.049931 3397.0 65.039047 40191.0 66.0466 11655.0 70.958313 30036.0 71.92955 18857.0 72.044693 12045.0 72.9375 63088.0 74.096764 110243.0 76.928291 2921.0 79.042053 4214.0 79.054489 25251.0 80.049828 68724.0 83.085541 4623.0 87.924133 3086.0 88.968643 59281.0 89.940079 20583.0 90.947823 53660.0 91.05439 17734.0 92.049637 288747.0 93.057503 292914.0 94.02903 5640.0 94.041428 24471.0 96.044189 5400.0 96.961563 3265.0 100.075851 30866.0 103.054123 42015.0 103.942368 3332.0 104.049492 50709.0 105.05722 4076.0 105.069832 19101.0 105.934639 22799.0 106.065514 33672.0 106.978859 3772.0 106.991798 13201.0 107.049026 13626.0 107.060318 13225.0 107.950462 60487.0 108.044548 31924.0 108.068451 34881.0 108.958359 4521.0 109.064987 4674.0 111.031517 43677.0 111.554764 5931.0 111.810799 3057.0 111.984787 4044.0 113.963608 19942.0 115.054688 20150.0 117.057137 13806.0 117.934952 16734.0 118.041397 36101.0 118.065277 5490.0 118.681297 2830.0 120.081444 2889.0 121.064819 247562.0 122.068367 12662.0 123.057167 17915.0 123.555183 4968.0 123.94516 3970.0 124.046577 4982.0 124.562698 5216.0 125.002678 13717.0 125.960838 41535.0 128.049423 11175.0 128.950775 340761.0 130.065216 187673.0 130.966965 21728.0 131.049408 27677.0 131.069107 3214.0 131.57074 33882.0 132.044586 77121.0 132.068268 6531.0 132.560226 18896.0 133.065247 244547.0 133.075958 3274420.0 134.079498 133204.0 135.043625 6088.0 135.079712 4061.0 135.945374 145099.0 136.047272 4072.0 136.562683 13908.0 137.054596 82775.0 137.066299 3358.0 137.555527 4059.0 144.056808 14915.0 145.065063 23754.0 145.075012 23572.0 145.568069 64243.0 146.058975 3882.0 146.070847 6940.0 146.083694 16967.0 146.961334 174090.0 147.043793 6910.0 148.977264 22954.0 153.95575 72820.0 157.051987 11861.0 157.076157 3238.0 158.003571 4869.0 158.060043 56322.0 158.96138 137529.0 159.091995 24455.0 161.059708 531857.0 162.063309 35106.0 165.069077 3499.0 169.977356 49052.0 171.079803 6314.0 174.067429 73745.0 176.971771 53227.0 178.077988 4891.0 178.591492 5402.0 180.081909 4217.0 183.09227 15422.0 184.099609 3854.0 185.070541 5736.0 191.084534 3510.0 192.082413 3382.0 194.096649 34046.0 195.091873 14995.0 198.080124 3692.0 199.179916 28942.0 199.596848 76404.0 199.98909 16942.0 200.0979 7192.0 204.080704 57908.0 205.088211 76261.0 206.082764 35758.0 208.073471 9274.0 209.082138 3555.0 210.091232 5788.0 211.07486 5620.0 217.088654 28336.0 220.099594 5413.0 221.084106 6121.0 221.107941 71842.0 222.089371 73769.0 223.099258 28961.0 224.082779 3851.0 224.107025 15410.0 232.075409 16348.0 233.083725 49441.0 234.06723 5984.0 234.091034 67396.0 235.094254 3242.0 236.078857 4015.0 236.106827 58639.0 238.134354 150508.0 239.136765 6003.0 248.107819 13755.0 250.08606 131823.0 251.093277 28089.0 266.11734 841995.0 267.120911 80638.0 273.103119 4655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118817 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-methoxyphenyl)-11-(4-pyridyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1 -f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccncc2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-30-19-8-6-16(7-9-19)18-14-22-24(23(29)15-18)25(17-10-12-26-13-11-17)28-21-5-3-2-4-20(21)27-22/h2-13,18,25,27-28H,14-15H2,1H3 INCHIAUX=JPSRTIPVKBXNMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118817 SCANS=16382 61.987942 5503.0 73.956459 3221.0 85.645599 3222.0 87.054207 3015.0 92.0504 16165.0 93.034431 46564.0 94.029762 6378.0 102.034851 22039.0 116.050629 14168.0 117.035767 6511.0 117.045837 36397.0 118.066292 29962.0 118.656647 3535.0 119.050201 69993.0 122.025414 3280.0 130.054413 22750.0 131.061569 1103989.0 132.058014 5242.0 134.060989 4455.0 136.215042 3416.0 143.061279 33660.0 145.040817 123601.0 162.043686 59870.0 163.051254 37664.0 167.061584 6363.0 169.040771 85710.0 183.055573 11428.0 191.095062 3352.0 191.946777 3701.0 195.056427 5546.0 206.073456 4031.0 207.081207 4275.0 208.087891 38971.0 210.984695 3883.0 218.073425 3634.0 220.089432 41278.0 232.08786 12396.0 233.071014 55004.0 234.0802 29106.0 234.103882 13771.0 236.072449 5781.0 244.088043 89507.0 245.073273 13595.0 246.080734 5189.0 247.087723 105086.0 248.095398 12804.0 249.078537 3235.0 249.103882 19241.0 250.08638 5757.0 256.088959 12261.0 257.069336 4818.0 258.079865 98963.0 259.086334 21817.0 260.094116 7045.0 261.103668 6521.0 263.118622 22326.0 268.088501 13659.0 269.070221 4120.0 270.077179 4258.0 270.104218 79575.0 271.087341 222603.0 273.103424 31851.0 274.1008 34221.0 275.086334 4198.0 283.088348 21239.0 284.095978 93755.0 285.103455 206350.0 286.1073 6757.0 287.083496 12885.0 289.098785 31142.0 299.118073 14337.0 302.107605 4328.0 303.114075 42082.0 304.120636 17529.0 317.12796 5310.0 347.106903 4219.0 348.114105 110142.0 360.117554 5263.0 361.122894 20288.0 362.129883 489253.0 363.137848 403528.0 376.144775 6703.0 378.161346 1059498.0 380.141022 5541.0 392.140381 11957.0 396.171814 1964071.0 410.151855 13484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118818 PEPMASS=432.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-methoxyphenyl)-11-(4-pyridyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benzo[2,1 -f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccncc2)cc1 INCHI=InChI=1S/C25H23N3O2/c1-30-19-8-6-16(7-9-19)18-14-22-24(23(29)15-18)25(17-10-12-26-13-11-17)28-21-5-3-2-4-20(21)27-22/h2-13,18,25,27-28H,14-15H2,1H3 INCHIAUX=JPSRTIPVKBXNMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118818 SCANS=16383 92.390244 3102.0 104.298943 2742.0 131.061569 27542.0 145.04068 5361.0 270.103088 3228.0 348.119171 2814.0 362.128998 14346.0 363.137695 37356.0 378.160095 15709.0 396.171417 132549.0 728.046082 2752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118819 PEPMASS=423.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-({4-[(2,4-dimethoxyphenyl)carbonyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c(OC)c1 INCHI=InChI=1S/C24H26N2O5/c1-16-4-6-19-17(13-23(27)31-22(19)12-16)15-25-8-10-26(11-9-25)24(28)20-7-5-18(29-2)14-21(20)30-3/h4-7,12-14H,8-11,15H2,1-3H3 INCHIAUX=YBILDMIMCUBBKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118819 SCANS=16384 50.185822 2499.0 53.039009 28918.0 65.038986 4029.0 75.201813 2906.0 75.619453 2865.0 75.830162 2463.0 79.018089 3104.0 79.054527 26769.0 81.070038 11194.0 84.015038 2637.0 92.025574 14561.0 94.041344 6801.0 95.049004 6293.0 105.03344 6347.0 105.044907 2959.0 105.509918 2900.0 107.013046 14299.0 109.064682 66072.0 122.036186 132956.0 125.059761 19952.0 135.044205 46061.0 135.054581 5093.0 137.059494 20405.0 150.030975 18591.0 165.054596 2997371.0 168.041367 54979.0 251.825287 2920.0 273.442139 3257.0 423.198578 3521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118820 PEPMASS=445.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-({4-[(2,4-dimethoxyphenyl)carbonyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c(OC)c1 INCHI=InChI=1S/C24H26N2O5/c1-16-4-6-19-17(13-23(27)31-22(19)12-16)15-25-8-10-26(11-9-25)24(28)20-7-5-18(29-2)14-21(20)30-3/h4-7,12-14H,8-11,15H2,1-3H3 INCHIAUX=YBILDMIMCUBBKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118820 SCANS=16385 50.15229 2412.0 59.39661 2575.0 73.955269 3053.0 74.569107 2460.0 187.289627 2432.0 206.767365 2496.0 257.720245 2531.0 271.105988 3407.0 445.172791 1880369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118821 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118821 SCANS=16386 56.406029 3147.0 65.002823 24435.0 65.039299 37644.0 67.018517 16086.0 68.411858 3259.0 69.297623 2958.0 73.950378 3500.0 76.696632 3601.0 79.018433 2836.0 79.377937 3012.0 91.01886 2401532.0 93.034286 5027.0 95.013931 22219.0 102.956688 15616.0 104.026817 7363.0 107.014023 14554.0 108.022011 73632.0 109.029587 181401.0 115.055481 4251.0 117.034576 14105.0 117.365341 3244.0 121.029716 3450.0 127.055428 17307.0 135.008957 1621083.0 141.071045 52280.0 143.05069 24967.0 148.016647 217293.0 152.063461 14607.0 153.01944 618831.0 153.070953 16629.0 155.050293 13920.0 156.05809 6990.0 161.023376 5184.0 165.070618 13359.0 167.086563 73336.0 169.065979 206041.0 171.08078 7489.0 180.006622 103168.0 180.058456 7155.0 193.066086 51854.0 195.047638 9431.0 195.081635 146843.0 196.052032 6797.0 197.060913 2924232.0 211.076569 18464.0 221.060684 7334.0 238.064438 4226.0 239.071518 5549952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118822 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118822 SCANS=16387 65.002853 5336.0 65.039352 17514.0 69.618584 2503.0 84.644508 2898.0 91.018799 945701.0 92.386101 3439.0 95.01368 5227.0 102.95694 13929.0 104.295143 3950.0 107.013809 5369.0 107.223267 2841.0 108.021767 31693.0 108.990677 2679.0 109.029381 83123.0 117.034714 4475.0 135.008743 729380.0 136.219559 3354.0 141.070648 21651.0 142.409271 2797.0 143.050385 4691.0 144.615509 2557.0 148.016586 99863.0 152.062988 2842.0 153.019272 279647.0 153.071793 5461.0 155.050278 2945.0 157.981766 3098.0 159.425598 2702.0 167.086884 28898.0 167.895554 3260.0 169.065765 84302.0 171.080978 3178.0 178.99234 2379.0 180.006332 43142.0 193.065826 16438.0 195.081619 57814.0 196.053772 4401.0 197.060852 1254684.0 210.081558 5301.0 210.101425 3318.0 211.076004 5504.0 228.917511 3062.0 239.071487 2533335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118823 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118823 SCANS=16388 53.039028 13261.0 55.018139 3276.0 65.038948 4599.0 65.738472 2204.0 68.157799 2396.0 68.997421 34603.0 69.034058 3806.0 78.495796 2854.0 79.054466 57882.0 81.033722 81951.0 91.054367 24254.0 96.020523 14858.0 103.054176 435444.0 105.0336 11190.0 107.048988 80773.0 107.578117 2638.0 109.028397 5575.0 111.007462 3664.0 111.043892 9827.0 117.033623 45473.0 127.038727 4938.0 128.062149 6322.0 131.049072 579965.0 135.044067 40639.0 137.0233 1429786.0 143.085541 20322.0 147.247391 2530.0 152.062317 21118.0 153.069519 24020.0 155.033585 16925.0 155.085312 30961.0 156.056656 3623.0 157.064865 6270.0 157.951782 3090.0 163.038818 87917.0 165.069489 29542.0 166.077637 5938.0 167.085373 70818.0 171.080093 35578.0 177.069504 16304.0 178.077972 18206.0 181.064743 17346.0 195.080292 98724.0 198.067688 3528.0 199.075165 13521.0 212.795944 2513.0 213.090225 6391.0 223.075195 54688.0 226.062057 72037.0 241.085587 1376736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118824 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118824 SCANS=16389 51.023689 4147.0 53.039398 4494.0 54.68631 3416.0 55.018311 6175.0 56.96529 78002.0 62.988949 3651.0 65.039124 19175.0 68.803497 3925.0 68.993233 6376.0 68.997437 138922.0 69.001457 6564.0 69.033958 20557.0 71.013443 3499.0 71.952133 6691.0 77.038887 5356.0 79.021477 24964.0 79.050148 4589.0 79.054497 171671.0 81.033737 184524.0 81.070297 3980.0 84.959877 943085.0 91.054207 80494.0 95.013031 6964.0 95.049202 5454.0 96.020782 27638.0 102.970154 100940.0 103.054176 1314602.0 105.033501 58442.0 105.069717 28410.0 107.04908 354188.0 109.028374 33206.0 111.008003 8067.0 111.044037 58062.0 114.614952 3456.0 115.054604 5077.0 117.024147 8749.0 117.033432 195337.0 117.069832 4179.0 120.981056 18529.0 121.039864 5234.0 125.986282 18997.0 127.039337 24222.0 128.012695 4293.0 128.062408 14112.0 129.070175 14492.0 131.049179 2873625.0 134.978775 21244.0 135.044037 181143.0 136.046127 4954.0 137.023346 5975039.0 139.039322 21542.0 140.004791 4418.0 141.633942 3518.0 143.08548 69880.0 144.08049 5432.0 145.028702 6736.0 145.101654 8660.0 149.009445 16524.0 152.06189 60563.0 152.988922 5207.0 153.069839 87751.0 155.03392 94330.0 155.08551 195915.0 156.057022 15280.0 157.065018 40495.0 162.960266 4488.0 162.973495 195575.0 163.038849 481624.0 165.069641 86252.0 166.078018 19853.0 167.08548 288847.0 171.03273 7666.0 171.063324 6652.0 171.080338 193354.0 173.072525 5493.0 175.028549 7210.0 177.069916 70359.0 178.077744 56946.0 179.085403 24997.0 180.984085 466122.0 181.048309 7482.0 181.064789 93921.0 182.077805 30593.0 183.085266 4141.0 189.044052 29911.0 189.085419 7484.0 194.072754 15054.0 195.080322 613872.0 197.059799 4495.0 198.067429 14865.0 198.994461 48491.0 199.056793 7320.0 199.075546 103069.0 199.105118 7350.0 204.000061 41751.0 205.03952 3718.0 205.063202 15824.0 207.053802 6450.0 208.112427 16487.0 210.808578 5510.0 212.0979 5531.0 213.091034 62733.0 213.128159 5223.0 217.116943 19265.0 221.10054 43711.0 223.075195 329454.0 226.062286 424015.0 230.106049 95810.0 237.007324 8640.0 239.111618 70967.0 241.085693 5925128.0 241.613922 19413.0 250.61879 6637.0 271.169281 6857.0 289.662354 3551.0 314.62854 3792.0 439.611237 4092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118825 PEPMASS=479.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118825 SCANS=16390 54.443081 2604.0 54.748909 2015.0 58.82531 2134.0 66.742523 2809.0 82.398613 2854.0 89.529449 2605.0 91.018806 11342.0 92.377541 2710.0 118.655373 2576.0 126.4851 2367.0 135.008896 5365.0 138.928284 3533.0 153.018753 3570.0 157.974472 2615.0 197.061203 21023.0 228.020401 2929.0 239.071243 80842.0 382.115387 2415.0 418.653351 2844.0 470.951843 2811.0 498.724304 2926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118826 PEPMASS=479.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Hydroxyflavanone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2 INCHIAUX=SWAJPHCXKPCPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118826 SCANS=16391 50.84642 2478.0 73.891113 2479.0 87.534729 2593.0 116.405273 2397.0 118.647148 2704.0 141.74176 2507.0 176.911255 2634.0 197.058258 4016.0 239.069916 3169.0 301.664734 2857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118827 PEPMASS=245.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Osthole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2ccc(=O)oc2c1CC=C(C)C INCHI=InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 INCHIAUX=MBRLOUHOWLUMFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118827 SCANS=16392 51.023659 3642.0 53.039021 6174.0 55.195351 2353.0 77.039047 12690.0 79.054443 11222.0 91.054367 5824.0 95.049026 6014.0 102.04631 5593.0 103.054092 363142.0 105.069794 80385.0 115.054192 23699.0 117.06971 13727.0 128.061096 2992.0 130.661789 3609.0 131.049057 3328995.0 133.064819 67400.0 147.043594 3428.0 159.043777 199018.0 161.059494 182810.0 185.394241 3261.0 187.037552 3609.0 188.045593 3269.0 188.38591 2782.0 189.054321 3075390.0 203.070099 32101.0 206.607712 3240.0 245.116684 392178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118828 PEPMASS=267.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Osthole CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2ccc(=O)oc2c1CC=C(C)C INCHI=InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3 INCHIAUX=MBRLOUHOWLUMFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118828 SCANS=16393 56.02837 2037.0 62.928459 1953.0 63.472771 1982.0 67.243553 2243.0 82.396873 2378.0 92.373734 2462.0 98.107147 2376.0 111.621201 2409.0 172.199112 2428.0 178.957031 2333.0 210.24855 4505.0 267.098633 546381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118829 PEPMASS=412.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylthio)h ydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C20H21N5O3S/c1-11(2)27-14-7-5-13(6-8-14)19-23-15(12(3)28-19)9-29-20-24-16-17(25(20)4)21-10-22-18(16)26/h5-8,10-11H,9H2,1-4H3,(H,21,22,26) INCHIAUX=DZFXNMIAVKJPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118829 SCANS=16394 65.038986 22934.0 69.033813 120914.0 77.569138 3882.0 79.891983 3698.0 82.393387 4422.0 92.049156 17030.0 104.279739 3345.0 119.038017 6366.0 119.049049 61499.0 120.044327 6291965.0 121.028137 28047.0 138.054718 7329.0 139.155014 3494.0 157.962234 4704.0 161.070526 16087.0 183.033356 18473.0 188.070389 7060881.0 229.097336 21369.0 230.117249 6435008.0 248.125412 4627.0 271.144653 26180.0 314.949677 4604.0 342.999207 4961.0 412.142975 407645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118830 PEPMASS=434.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylthio)h ydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C20H21N5O3S/c1-11(2)27-14-7-5-13(6-8-14)19-23-15(12(3)28-19)9-29-20-24-16-17(25(20)4)21-10-22-18(16)26/h5-8,10-11H,9H2,1-4H3,(H,21,22,26) INCHIAUX=DZFXNMIAVKJPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118830 SCANS=16395 53.714809 2649.0 65.804962 2653.0 69.033882 21257.0 77.38134 3257.0 84.356216 2889.0 86.665314 2725.0 92.048882 2811.0 92.372177 3053.0 106.491409 2826.0 109.308807 3129.0 118.64727 2780.0 119.049118 6143.0 120.044296 963082.0 161.071243 4296.0 166.086609 3502.0 188.070374 1288685.0 201.515366 3163.0 204.007385 14579.0 205.015152 146845.0 211.031769 4425.0 221.87558 3059.0 230.117264 132336.0 431.788544 2847.0 434.124756 1451023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118831 PEPMASS=410.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-methyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylthio)h ydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C20H21N5O3S/c1-11(2)27-14-7-5-13(6-8-14)19-23-15(12(3)28-19)9-29-20-24-16-17(25(20)4)21-10-22-18(16)26/h5-8,10-11H,9H2,1-4H3,(H,21,22,26) INCHIAUX=DZFXNMIAVKJPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118831 SCANS=16396 57.975208 16755.0 60.544891 2465.0 66.748528 3537.0 138.012802 4753.0 147.031128 12796.0 149.046829 14816.0 178.985672 4298.0 179.00325 132106.0 180.011169 830495.0 181.018951 115928.0 209.081711 5335.0 209.100281 2534.0 246.219635 2818.0 254.39534 2800.0 303.259857 2742.0 305.984924 4493.0 323.573547 2498.0 325.98941 2658.0 410.129242 89368.0 427.680573 2640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118832 PEPMASS=402.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-{[5-((1E)-3-oxo-3-phenylprop-1-enyl)-2-methoxyphenyl]methoxy}phenyl)aceta mide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C25H23NO4/c1-18(27)26-22-10-12-23(13-11-22)30-17-21-16-19(9-15-25(21)29-2)8-14-24(28)20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-8+ INCHIAUX=YHTHSMNIYZFRTF-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118832 SCANS=16397 50.01556 39438.0 51.02343 59802.0 53.039009 322486.0 55.018311 599381.0 57.776821 28122.0 60.817162 30708.0 65.039047 61181.0 67.642776 24705.0 69.033829 50184.0 73.751213 31895.0 77.039017 173296.0 79.054314 375725.0 81.033653 143180.0 89.038551 37418.0 91.054268 3179585.0 92.393021 40011.0 93.069832 63416.0 94.064949 52009.0 95.049171 569025.0 103.054138 275961.0 104.303223 44128.0 105.033409 16987178.0 107.048927 239987.0 115.054092 3629168.0 116.061783 145845.0 117.069733 2332194.0 119.048973 122854.0 119.085381 490412.0 121.064812 207951.0 121.567291 32516.0 122.059753 348882.0 128.06163 208382.0 129.069672 151675.0 131.048981 347527.0 132.056671 228643.0 132.633545 28889.0 135.079742 280693.0 136.234344 34935.0 141.070297 225122.0 143.048965 270267.0 144.056808 138153.0 145.064682 1831776.0 145.076004 85777.0 147.080246 5157447.0 149.059723 239168.0 152.061478 362034.0 153.069534 356006.0 154.079346 38285.0 155.085449 117440.0 165.069641 2948439.0 166.077255 319082.0 167.085175 732510.0 169.100922 33974.0 173.059021 393097.0 176.062454 187490.0 177.069641 657207.0 178.077484 20940222.0 179.085236 8771538.0 180.093048 1192185.0 181.063766 273377.0 181.101135 143277.0 182.070663 99826.0 183.079773 52601.0 189.07019 287714.0 190.077286 910116.0 191.085205 3110500.0 192.092896 1239477.0 193.065643 179275.0 193.100845 2843426.0 194.072235 266390.0 195.08049 982252.0 195.115814 471799.0 197.095459 213007.0 202.05542 38700.0 202.077286 1642474.0 203.08519 4437700.0 204.093262 229307.0 205.064529 428642.0 205.100586 576185.0 206.072128 917588.0 207.079803 558095.0 208.087921 2183927.0 208.11084 53827.0 208.836258 138558.0 209.095535 264202.0 215.085037 51315.0 218.072098 709835.0 219.080276 706630.0 220.087936 751013.0 221.095734 17229122.0 222.103455 173147.0 223.111191 1824905.0 233.095413 1312206.0 234.103531 54695.0 235.075378 219325.0 236.08284 926174.0 239.105865 74448.0 249.09964 73881.0 251.10614 51388528.0 280.131683 107369.0 360.158539 373392.0 384.154541 41295.0 402.16925 531000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118833 PEPMASS=424.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-{[5-((1E)-3-oxo-3-phenylprop-1-enyl)-2-methoxyphenyl]methoxy}phenyl)aceta mide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C25H23NO4/c1-18(27)26-22-10-12-23(13-11-22)30-17-21-16-19(9-15-25(21)29-2)8-14-24(28)20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-8+ INCHIAUX=YHTHSMNIYZFRTF-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118833 SCANS=16398 50.054981 11537.0 51.6544 12635.0 71.380013 12265.0 73.963867 18952.0 80.897186 12512.0 82.409851 12382.0 91.054283 23909.0 99.477272 12662.0 104.299843 16121.0 118.670013 13949.0 130.34819 13239.0 132.56337 12280.0 136.228439 14278.0 155.059982 14565.0 173.044357 321564.0 185.422684 16531.0 219.931015 14233.0 233.107285 30862.0 261.099915 32267.0 272.770203 15559.0 274.095398 57427.0 276.075226 21185.0 306.085785 82806.0 322.194031 13278.0 381.132111 19034.0 392.124847 64983.0 409.127686 18404.0 424.151062 35309588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118834 PEPMASS=446.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-{[5-((1E)-3-oxo-3-phenylprop-1-enyl)-2-methoxyphenyl]methoxy}phenyl)aceta mide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C25H23NO4/c1-18(27)26-22-10-12-23(13-11-22)30-17-21-16-19(9-15-25(21)29-2)8-14-24(28)20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-8+ INCHIAUX=YHTHSMNIYZFRTF-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118834 SCANS=16399 54.602669 2523.0 65.678337 2817.0 76.414383 2236.0 83.431396 2320.0 86.888443 2065.0 92.395218 3255.0 104.305252 3673.0 110.787659 2308.0 134.02417 5749.0 149.048126 10196.0 163.128265 2206.0 210.037201 4423.0 270.13974 2448.0 381.982269 2809.0 440.635284 2444.0 459.672028 3064.0 459.745514 2828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118835 PEPMASS=436.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-{[5-((1E)-3-oxo-3-phenylprop-1-enyl)-2-methoxyphenyl]methoxy}phenyl)aceta mide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C25H23NO4/c1-18(27)26-22-10-12-23(13-11-22)30-17-21-16-19(9-15-25(21)29-2)8-14-24(28)20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,26,27)/b14-8+ INCHIAUX=YHTHSMNIYZFRTF-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118835 SCANS=16400 51.958321 2217.0 58.640678 2253.0 64.854797 2188.0 118.685478 3373.0 131.529022 2275.0 136.24527 2700.0 200.267395 2508.0 211.256332 3497.0 223.272812 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118836 PEPMASS=436.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-methyl-N-phenylacetami de CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(C)c4ccccc4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O4/c1-3-31-21-9-10-23-22(16-21)19(15-25(30)32-23)17-27-11-13-28(14-12-27)18-24(29)26(2)20-7-5-4-6-8-20/h4-10,15-16H,3,11-14,17-18H2,1-2H3 INCHIAUX=NFPWBQWRWFYDFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118836 SCANS=16401 54.034401 5990.0 55.042141 30471.0 56.049938 1206728.0 57.055099 3866.0 57.057739 35125.0 58.065571 321144.0 68.049889 68682.0 69.045097 61949.0 70.029182 6861.0 70.065468 2889208.0 71.073082 7976.0 72.081093 665112.0 77.224533 4155.0 77.898117 4513.0 80.049599 37869.0 81.044983 30794.0 82.05275 543374.0 82.064987 69369.0 83.060501 114797.0 84.068398 9509.0 84.081169 44172.0 85.076286 58972.0 88.325974 4040.0 91.054512 7948.0 92.376419 6535.0 95.060478 6804.0 96.068237 159353.0 96.82843 4718.0 97.076042 10109441.0 98.083809 1315923.0 99.091614 109412.0 100.075653 8309.0 103.05439 5681.0 108.080917 7710.0 111.091583 96591.0 112.099152 37041.0 114.055069 20899.0 117.069847 7020.0 119.049469 9979.0 120.080597 58305.0 130.075134 4646.0 131.049286 8186.0 133.064575 34040.0 134.096466 5338.0 135.043884 6170.0 143.581284 4233.0 144.081482 7801.0 145.064056 37201.0 146.059891 17243.0 147.043716 121809.0 147.080338 15927.0 148.051773 16568.0 148.074799 5413.0 159.044449 5734.0 159.080429 7161.0 160.075943 5490.0 161.060165 40023.0 163.07518 5497.0 169.213455 4945.0 170.060349 5809.0 171.043777 6614.0 171.06813 9423.0 172.075912 23798.0 173.060211 6557.0 174.055847 5756.0 174.090454 4624.0 175.039322 8560.0 175.07515 170989.0 176.04747 30706.0 184.075668 4423.0 185.083725 7656.0 186.031372 74947.0 186.052261 11696.0 186.091492 22245.0 187.038742 9368.0 187.061203 8487.0 188.070023 43275.0 189.054184 8231.0 189.091614 45223.0 191.07045 8173.0 191.118378 18308.0 200.070999 6589.0 201.078171 19331.0 202.051682 4994.0 202.086563 31514.0 202.121567 6725.0 203.070236 86713.0 204.078339 9882.0 208.282806 5505.0 212.071289 7634.0 214.08725 7318.0 214.122543 6556.0 215.071686 6298.0 216.065094 19843.0 216.101471 172056.0 217.085724 43110.0 227.118668 5473.0 228.065811 29923.0 229.072235 69382.0 230.08049 70882.0 230.117142 44302.0 242.081284 32386.0 244.096436 199418.0 244.120834 11047.0 246.113953 8126.0 256.096741 90965.0 257.090515 31310.0 258.111847 286108.0 259.107758 27604.0 270.111877 10706.0 271.107422 45472.0 272.115662 17509.0 273.12439 9364.0 273.160706 7589.0 286.130646 73336.0 289.154327 4661.0 299.102966 72457.0 299.139557 13789.0 301.154022 4141670.0 309.724335 4745.0 344.844116 4907.0 436.222137 6762724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118837 PEPMASS=458.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}-N-methyl-N-phenylacetami de CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(C)c4ccccc4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O4/c1-3-31-21-9-10-23-22(16-21)19(15-25(30)32-23)17-27-11-13-28(14-12-27)18-24(29)26(2)20-7-5-4-6-8-20/h4-10,15-16H,3,11-14,17-18H2,1-2H3 INCHIAUX=NFPWBQWRWFYDFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118837 SCANS=16402 114.055038 4949.0 140.365295 2676.0 164.212494 2662.0 254.127365 22945.0 271.106232 3884.0 276.724609 3125.0 316.146545 3188.0 458.131042 1163408.0 458.203827 2743332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118838 PEPMASS=460.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O3S/c1-14-4-8-17(9-5-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-19-15(2)32-23(27-19)16-6-10-18(31-3)11-7-16/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=PJMZJUUEWIHESC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118838 SCANS=16403 69.03392 26545.0 73.952072 2880.0 91.041771 14055.0 92.376923 3104.0 104.282761 3683.0 119.036346 22187.0 129.776459 3154.0 133.054062 3541.0 133.064346 28597.0 134.059982 3173653.0 135.044113 36415.0 136.207565 3738.0 152.071091 6172.0 167.002487 4890.0 175.086166 7896.0 187.060989 4397.0 202.086121 3834305.0 215.027512 4677.0 232.053543 3555.0 243.112366 13891.0 253.087814 3441.0 259.064667 67242.0 361.672729 3436.0 460.142975 326338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118839 PEPMASS=482.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O3S/c1-14-4-8-17(9-5-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-19-15(2)32-23(27-19)16-6-10-18(31-3)11-7-16/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=PJMZJUUEWIHESC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118839 SCANS=16404 56.614941 2560.0 69.033798 14136.0 82.393333 3599.0 82.711594 2849.0 91.041634 4442.0 96.845703 3049.0 119.036629 20456.0 133.064713 21683.0 134.059952 1737756.0 170.858765 3328.0 175.086914 4330.0 202.086044 1120578.0 213.842133 3172.0 279.030212 81668.0 280.038605 22724.0 281.046265 151455.0 467.103516 3757.0 482.125061 2561837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118840 PEPMASS=458.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylpheny l)hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C24H21N5O3S/c1-14-4-8-17(9-5-14)29-21-20(22(30)26-13-25-21)28-24(29)33-12-19-15(2)32-23(27-19)16-6-10-18(31-3)11-7-16/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=PJMZJUUEWIHESC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118840 SCANS=16405 51.352051 2536.0 51.974388 2344.0 55.275848 2291.0 56.161301 2350.0 57.975269 154144.0 65.014061 5345.0 65.997757 5772.0 66.747932 3248.0 71.272263 2502.0 82.40744 3188.0 90.855042 2409.0 92.025368 2998.0 92.385857 3178.0 101.867203 2876.0 104.293533 2808.0 155.06134 102352.0 156.056595 40555.0 187.033691 13011.0 197.059143 99786.0 197.079391 3955.0 198.067322 24966.0 200.450195 2625.0 209.073227 2986.0 209.094299 5930.0 223.062164 5391.0 225.078262 50119.0 228.023483 55760.0 255.034531 393788.0 256.042419 793539.0 257.050049 86160.0 334.315063 3086.0 458.129761 72709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118841 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Methoxy-4-methylcoumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3 INCHIAUX=UDFPKNSWSYBIHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118841 SCANS=16406 53.03915 4921.0 55.01836 15473.0 56.54504 3063.0 56.965328 5640.0 60.528728 3378.0 61.011169 4372.0 65.039093 15339.0 67.018288 17471.0 68.997398 23975.0 77.038902 6238.0 78.04673 7851.0 79.054497 258144.0 81.033943 3559.0 82.36409 3668.0 84.959976 4174.0 91.054359 1557597.0 91.541473 3318.0 93.033722 4729.0 93.070168 26674.0 95.049362 25374.0 95.085701 6136.0 102.046532 4999.0 103.054169 367315.0 104.061974 107616.0 105.033653 6474.0 105.069878 882192.0 105.962807 4911.0 107.04908 489051.0 107.085701 21151.0 115.054207 722343.0 116.062027 132049.0 117.069778 326036.0 118.041389 7238.0 119.048752 28358.0 119.085442 50318.0 120.056931 143098.0 121.064857 42685.0 123.044067 18714.0 128.061951 61931.0 129.070023 23957.0 131.038116 6774.0 131.049164 189376.0 132.056976 461404.0 133.064987 47927.0 135.080429 1770118.0 145.064957 44605.0 146.07251 30847.0 147.044388 12344.0 147.080368 385439.0 148.051865 360762.0 149.058716 26607.0 149.954178 5402.0 151.038605 17660.0 155.059647 5145.0 160.584869 3805.0 163.075424 195881.0 176.046692 362125.0 180.983521 4798.0 190.389984 5833.0 191.070206 9935236.0 191.754242 6723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118842 PEPMASS=336.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-{N-[2-(5-methylindol-3-yl)ethyl]carbamoyl}phenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H21N3O2/c1-13-3-8-19-18(11-13)16(12-22-19)9-10-21-20(25)15-4-6-17(7-5-15)23-14(2)24/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,25)(H,23,24) INCHIAUX=WILXIEXVWNJCGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118842 SCANS=16407 58.84557 2992.0 62.514389 2671.0 65.038879 48430.0 68.049911 25688.0 79.017883 2900.0 91.054169 5889.0 92.049461 79018.0 94.065086 6546.0 104.297867 3599.0 108.044342 4591.0 110.060059 30714.0 120.044243 4140694.0 121.028198 715970.0 121.036079 17336.0 129.069626 13587.0 130.065094 5775.0 131.085327 47381.0 132.080002 4825.0 136.075684 5608.0 141.069809 6991.0 143.072723 330468.0 146.09523 10409.0 156.079254 3795.0 157.088257 21914.0 158.096222 1932528.0 162.054657 2938457.0 172.075638 4540.0 179.081146 28116.0 205.096741 7515.0 221.390366 3237.0 259.124237 4235.0 260.105927 38471.0 262.110107 36383.0 319.143219 170507.0 336.093536 39346.0 336.169647 304195.0 355.721924 3560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118843 PEPMASS=380.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-{N-[2-(5-methylindol-3-yl)ethyl]carbamoyl}phenyl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H21N3O2/c1-13-3-8-19-18(11-13)16(12-22-19)9-10-21-20(25)15-4-6-17(7-5-15)23-14(2)24/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,25)(H,23,24) INCHIAUX=WILXIEXVWNJCGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118843 SCANS=16408 53.06398 2201.0 69.163673 2205.0 69.751053 2232.0 73.9692 2537.0 82.418633 2627.0 92.050537 5605.0 92.395607 3036.0 101.867203 2453.0 108.021629 4059.0 130.066177 3187.0 134.061279 23294.0 135.056396 271293.0 144.082947 3411.0 144.116943 2809.0 146.961151 3836.0 173.108246 16047.0 174.955811 4159.0 177.066544 45272.0 209.756866 4756.0 292.145447 167936.0 323.890656 2687.0 334.155975 525527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118844 PEPMASS=334.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-{N-[2-(5-methylindol-3-yl)ethyl]carbamoyl}phenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H21N3O2/c1-13-3-8-19-18(11-13)16(12-22-19)9-10-21-20(25)15-4-6-17(7-5-15)23-14(2)24/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,25)(H,23,24) INCHIAUX=WILXIEXVWNJCGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118844 SCANS=16409 55.693661 2670.0 61.98782 28371.0 92.050392 68570.0 94.029633 2992.0 98.080688 2992.0 104.304657 2722.0 117.045067 3627.0 122.024681 11891.0 129.975433 18034.0 130.066162 37404.0 134.02449 5466.0 134.061005 114802.0 134.071884 5737.0 135.056351 1166653.0 136.039993 2915.0 136.229828 3185.0 142.066406 5660.0 144.081726 36528.0 147.056473 11122.0 156.082428 4937.0 160.289093 3043.0 173.108368 92280.0 177.066925 172986.0 189.066818 40953.0 199.088318 2867.0 228.751938 2759.0 238.279404 2814.0 267.014435 3295.0 292.145508 1562902.0 334.155975 1354564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118845 PEPMASS=358.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-{N-[2-(5-methylindol-3-yl)ethyl]carbamoyl}phenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1 INCHI=InChI=1S/C20H21N3O2/c1-13-3-8-19-18(11-13)16(12-22-19)9-10-21-20(25)15-4-6-17(7-5-15)23-14(2)24/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,25)(H,23,24) INCHIAUX=WILXIEXVWNJCGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118845 SCANS=16410 56.35714 3799.0 101.342201 4605.0 121.745689 3661.0 134.186127 4051.0 140.501572 4192.0 142.136948 3967.0 165.525757 4746.0 206.587875 4111.0 209.680984 8146.0 315.13623 4677.0 347.871185 5210.0 358.151703 7941318.0 376.162567 4869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118846 PEPMASS=400.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccc(Cl)cc2c1=O INCHI=InChI=1S/C21H18ClNO5/c1-10-17(21(26)27-2)18(19-14(23-10)4-3-5-15(19)24)13-9-28-16-7-6-11(22)8-12(16)20(13)25/h6-9,18,23H,3-5H2,1-2H3 INCHIAUX=JTZKILTYPNEPCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118846 SCANS=16411 50.10656 2834.0 51.243252 3440.0 55.753319 2917.0 61.501362 3512.0 62.109421 2771.0 73.923119 3330.0 79.423637 2876.0 79.555893 3475.0 82.065163 4238.0 82.409508 2937.0 91.054253 3240.0 98.999496 15081.0 104.296547 3263.0 115.05442 4677.0 117.056976 6631.0 130.064499 27788.0 131.07312 4062.0 132.080429 38751.0 136.23143 3086.0 138.993805 3961.0 143.072433 6178.0 144.080841 20917.0 147.06694 5571.0 150.091736 12890.0 154.98912 408264.0 156.044479 4698.0 156.080933 6277.0 157.088486 29421.0 158.059952 6056.0 158.081268 4166.0 158.096115 113651.0 160.075394 123456.0 161.083847 11427.0 164.070145 3631.0 167.07254 3911.0 168.081207 24450.0 172.0755 14580.0 175.099442 22343.0 178.086075 18026.0 181.004807 40758.0 184.075027 28485.0 185.083633 15595.0 186.090958 585049.0 188.07019 218427.0 196.075089 24194.0 200.07019 17768.0 201.077881 21710.0 205.005096 12940.0 208.061142 12769.0 211.015778 12714.0 212.070038 87928.0 214.085831 909076.0 220.096313 537553.0 220.94606 3667.0 221.083664 5742.0 224.9944 357298.0 228.055649 3418.0 231.088074 29251.0 232.094818 5794.0 240.064926 206799.0 243.020218 4282.0 246.112671 35695.0 248.10675 4027.0 249.077454 13328.0 256.054047 4235.0 258.074707 58468.0 268.052521 18164.0 269.027191 4271.0 270.031494 7573.0 276.101379 19870.0 277.073242 19948.0 277.109467 11747.0 281.060852 5717.0 284.046661 84929.0 284.081451 6291.0 285.055695 64846.0 294.068207 16693.0 295.041626 4453.0 296.047302 36493.0 296.084351 11675.0 297.05426 4877.0 298.062286 243557.0 304.094238 34791.0 305.104645 20893.0 310.063873 6279.0 312.041168 60215.0 312.077423 448286.0 314.057098 12229.0 322.061554 84429.0 324.039062 6131.0 324.078125 55597.0 326.057739 22625.0 332.090485 5787.0 333.099731 19391.0 339.063293 4851.0 340.072815 546874.0 350.057281 55183.0 351.065002 14867.0 353.045685 17096.0 366.051788 7240.0 368.067505 3453729.0 400.093628 186437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118847 PEPMASS=422.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccc(Cl)cc2c1=O INCHI=InChI=1S/C21H18ClNO5/c1-10-17(21(26)27-2)18(19-14(23-10)4-3-5-15(19)24)13-9-28-16-7-6-11(22)8-12(16)20(13)25/h6-9,18,23H,3-5H2,1-2H3 INCHIAUX=JTZKILTYPNEPCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118847 SCANS=16412 72.924629 3400.0 80.253403 2637.0 141.785828 2941.0 160.075577 4358.0 188.06987 27093.0 209.000275 12909.0 220.096527 105971.0 271.184662 3033.0 390.050385 2990.0 396.929626 2971.0 399.394318 3010.0 422.0755 3781928.0 440.086609 13751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118848 PEPMASS=398.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccc(Cl)cc2c1=O INCHI=InChI=1S/C21H18ClNO5/c1-10-17(21(26)27-2)18(19-14(23-10)4-3-5-15(19)24)13-9-28-16-7-6-11(22)8-12(16)20(13)25/h6-9,18,23H,3-5H2,1-2H3 INCHIAUX=JTZKILTYPNEPCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118848 SCANS=16413 52.52541 2498.0 52.692471 2679.0 59.420639 2730.0 62.743549 2577.0 66.719971 2707.0 75.023537 5269.0 82.420479 3223.0 92.397209 2923.0 99.925697 3843.0 111.000603 92089.0 115.018883 26412.0 126.092773 2469.0 129.83847 2803.0 135.000412 35701.0 143.013611 409491.0 150.995804 18053.0 154.990585 23342.0 158.060654 12849.0 162.056107 3982.0 178.990295 1447684.0 203.059219 3270.0 218.082001 114349.0 398.078003 19721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118849 PEPMASS=434.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-chloro-4-oxochromen-3-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquino line-3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1coc2ccc(Cl)cc2c1=O INCHI=InChI=1S/C21H18ClNO5/c1-10-17(21(26)27-2)18(19-14(23-10)4-3-5-15(19)24)13-9-28-16-7-6-11(22)8-12(16)20(13)25/h6-9,18,23H,3-5H2,1-2H3 INCHIAUX=JTZKILTYPNEPCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118849 SCANS=16414 51.820339 2210.0 60.017879 2666.0 87.924957 3826.0 95.765541 2780.0 103.920158 5301.0 111.000717 14001.0 115.018707 2880.0 118.316208 2618.0 138.318741 2643.0 143.013947 53787.0 150.994537 2948.0 154.991394 3319.0 172.704071 2285.0 178.990509 266329.0 179.936386 2423.0 182.891235 2705.0 211.382889 2780.0 218.08255 29387.0 267.708374 2392.0 297.899475 12164.0 303.515442 2406.0 356.051941 4172.0 398.07959 60519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118850 PEPMASS=295.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tanshinone IIA CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C INCHI=InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 INCHIAUX=HYXITZLLTYIPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118850 SCANS=16415 55.05447 15536.0 64.267609 12942.0 68.986153 10105.0 79.054283 15173.0 81.070183 14588.0 82.535522 13220.0 84.495743 11582.0 93.189522 10826.0 108.165642 12189.0 118.636223 11951.0 129.069946 22225.0 141.069565 53209.0 143.085037 21276.0 153.069778 64407.0 155.085175 51896.0 156.093262 48751.0 165.069199 149216.0 166.076752 15983.0 167.086334 86690.0 168.092606 15551.0 169.100922 66287.0 171.116714 27779.0 177.071152 15366.0 178.077637 357108.0 179.085327 740443.0 180.093628 57884.0 181.064911 103419.0 181.100967 58437.0 182.073013 12885.0 182.109421 13672.0 183.080368 167534.0 185.096191 46166.0 189.07019 23441.0 190.077515 28385.0 190.752579 12409.0 191.085342 644948.0 192.093323 513054.0 192.112961 14927.0 193.101013 383178.0 195.080139 227284.0 195.117294 51757.0 196.088043 194972.0 196.122879 12333.0 197.06015 25224.0 197.096466 103861.0 198.066742 19327.0 199.074539 49759.0 202.07785 71213.0 203.085236 88641.0 204.092804 25994.0 205.066269 120144.0 205.100861 264720.0 206.074661 665929.0 206.108749 3053418.0 207.080276 1582289.0 207.113358 161526.0 208.087982 23438.0 209.058914 45766.0 209.095688 171677.0 210.104263 120436.0 211.074829 71847.0 211.148254 45929.0 215.084213 107326.0 216.093216 500470.0 217.101608 57153.0 219.080124 866892.0 219.116669 28346.0 220.088074 1046185.0 220.125458 39019.0 221.095215 426454.0 221.13205 1534643.0 222.067963 19430.0 223.075012 308810.0 223.112625 22123.0 224.082138 248438.0 224.120285 53595.0 225.054642 41314.0 225.090363 92670.0 225.127335 239411.0 227.07045 112503.0 231.079041 21617.0 231.116379 409733.0 233.096146 334286.0 234.067245 568346.0 234.103363 2913019.0 235.074982 1959246.0 235.111664 123432.0 236.082489 78489.0 237.053467 27931.0 237.090424 185633.0 238.062622 93077.0 238.098648 120819.0 239.070969 40571.0 239.142532 45099.0 244.088577 93493.0 245.096527 61320.0 247.075607 335377.0 247.109833 48937.0 248.082977 1039213.0 248.115189 48516.0 249.092133 341560.0 249.126968 5385940.0 251.069916 688919.0 251.10051 35025.0 252.077698 3467240.0 253.085403 328767.0 253.115067 15426.0 259.111328 292990.0 260.119324 15458.0 261.090393 152719.0 262.098419 3782441.0 263.105865 55113.0 265.085388 1122355.0 266.093384 1911658.0 267.104279 22973.0 267.137421 103113.0 275.106537 14976.0 276.113586 23944.0 277.121826 4325508.0 279.100159 44129.0 280.108826 1693977.0 295.132416 19009144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118851 PEPMASS=317.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tanshinone IIA CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C INCHI=InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3 INCHIAUX=HYXITZLLTYIPOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118851 SCANS=16416 50.610802 7627.0 65.511864 8584.0 73.945007 10932.0 92.36599 10538.0 315.657532 21018.0 317.11438 26371086.0 318.581604 36302.0 335.124023 208551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118852 PEPMASS=277.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1cccc(Cl)c1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-3-1-2-8(4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2 INCHIAUX=UDMLVGSGFGXFEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118852 SCANS=16417 57.034012 49492.0 63.023399 25923.0 65.002739 233987.0 66.745453 2932.0 67.018471 44745.0 74.77372 2344.0 81.034264 484650.0 83.013527 180124.0 95.013687 4956.0 107.01371 294221.0 118.659813 2722.0 124.016243 13700.0 125.015739 76795.0 125.024269 155780.0 133.247131 2891.0 135.000458 4142.0 149.016006 34696.0 151.004318 435672.0 152.011276 3371.0 161.01532 3039.0 164.191132 2199.0 169.015106 3574.0 175.030701 3030.0 191.02681 81330.0 192.990189 6215.0 193.006058 20399.0 205.042099 14948.0 207.980225 15003.0 215.026428 16846.0 217.006226 12557.0 218.014496 4042.0 231.021225 4892.0 233.037109 253409.0 259.015991 33906.0 266.519287 2902.0 277.026825 1548396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118853 PEPMASS=279.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1cccc(Cl)c1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-3-1-2-8(4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2 INCHIAUX=UDMLVGSGFGXFEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118853 SCANS=16418 51.511009 3277.0 51.689369 2626.0 55.018291 3180.0 58.64724 2633.0 60.01038 2847.0 60.690948 2801.0 65.039001 14714.0 67.018173 33446.0 68.997429 113226.0 69.033913 28730.0 74.163986 3108.0 80.947983 21237.0 81.033958 5300.0 84.959824 4062.0 85.028778 4414.0 85.549141 2951.0 86.999893 6680.0 89.038689 11418.0 97.028351 14845.0 103.054337 10643.0 109.100456 2926.0 109.914467 3067.0 111.007553 4052.0 111.043671 3620.0 115.054207 17820.0 116.06192 15622.0 121.02829 69592.0 125.015152 1659986.0 127.038887 85141.0 128.062057 6525.0 129.069504 6663.0 130.077606 11894.0 132.056793 12170.0 137.015076 6930.0 138.994354 524819.0 139.0401 42821.0 141.070129 16215.0 141.630188 2904.0 142.07785 5627.0 149.012558 31203.0 149.024979 194279.0 151.030594 26811.0 152.062164 34347.0 153.018112 1867446.0 158.072235 5979.0 160.052628 3365.0 163.03093 16045.0 165.009995 5081.0 165.046478 34519.0 166.041702 28594.0 167.025421 298543.0 169.064392 23280.0 170.072418 25674.0 177.010147 5394.0 180.055984 10222.0 181.064468 20060.0 185.399704 3364.0 187.031082 18643.0 191.006454 2650.0 191.025345 95425.0 193.040985 37839.0 195.020447 504802.0 197.059433 172974.0 198.067184 145084.0 198.088028 4043.0 205.041214 5762.0 215.026428 32523.0 219.019562 5719.0 226.062027 392553.0 233.035965 282131.0 237.007263 3623.0 237.030746 101698.0 260.99884 6442.0 261.030853 246804.0 279.041199 1248719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118854 PEPMASS=555.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3-chlorophenyl)-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1cccc(Cl)c1)c1c(O)cc(O)cc1O INCHI=InChI=1S/C14H11ClO4/c15-9-3-1-2-8(4-9)5-11(17)14-12(18)6-10(16)7-13(14)19/h1-4,6-7,16,18-19H,5H2 INCHIAUX=UDMLVGSGFGXFEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118854 SCANS=16419 54.16201 2448.0 57.033958 2583.0 65.002724 20352.0 68.292137 3169.0 68.296623 2514.0 70.285851 2602.0 73.959137 4471.0 81.034264 23885.0 83.01355 12267.0 92.500427 2915.0 104.295502 4360.0 107.013496 28546.0 124.234642 2831.0 125.024361 13483.0 136.220703 3120.0 151.003723 60565.0 168.517334 2469.0 191.026749 3314.0 192.102203 2701.0 233.03717 25673.0 277.026855 182333.0 427.281982 2730.0 447.376678 2598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118855 PEPMASS=477.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-{2-[4-(diethylamino)phenyl]-6-hydr oxy-3-azabicyclo[4.4.0]dec-3-yl}prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C29H36N2O4/c1-3-30(4-2)23-12-10-22(11-13-23)28-24-7-5-6-16-29(24,33)17-18-31(28)27(32)15-9-21-8-14-25-26(19-21)35-20-34-25/h8-15,19,24,28,33H,3-7,16-18,20H2,1-2H3/b15-9+ INCHIAUX=JVVADJZDSMGGOB-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118855 SCANS=16420 55.05447 32120.0 61.17337 24130.0 65.039017 25193.0 67.054573 833216.0 75.424026 22035.0 77.858101 23757.0 79.054413 125233.0 81.070053 219933.0 89.038582 919274.0 90.046402 24991.0 91.054024 186197.0 93.069817 50918.0 94.064423 26163.0 95.085533 32843.0 96.080238 36799.0 97.100922 104279.0 97.509903 27300.0 104.295464 23191.0 106.064796 259485.0 107.0849 119515.0 107.73024 22057.0 109.101097 751595.0 117.033318 1584766.0 117.06955 55920.0 117.526817 26227.0 118.041107 1377411.0 118.064934 59216.0 119.048927 36432.0 119.073029 31511.0 119.085281 37363.0 120.057137 30156.0 120.080811 28301.0 121.088097 146124.0 122.05928 49155.0 122.096474 253183.0 125.096046 234833.0 125.748352 22608.0 130.064774 56339.0 131.060394 49639.0 131.073257 24337.0 132.067825 294434.0 132.08046 207917.0 133.075455 97641.0 134.096222 1936090.0 135.043854 939191.0 136.100845 46317.0 136.111908 896455.0 139.754654 24341.0 144.080734 32053.0 145.028244 6442247.0 146.03598 3033195.0 146.083115 127367.0 146.096237 149627.0 147.043762 1291654.0 147.078812 50346.0 147.091263 881966.0 147.103973 241001.0 148.051697 2982847.0 148.074814 1266021.0 148.098557 118071.0 148.111694 489081.0 149.022873 99504.0 149.071289 33134.0 149.107452 188993.0 150.090698 202200.0 152.106323 37702.0 154.122299 1382957.0 158.09613 157113.0 159.043533 25788.0 159.091537 135915.0 159.10437 28514.0 160.098663 124339.0 160.111938 634608.0 161.084381 184570.0 161.106995 1398777.0 161.12207 57297.0 162.029282 31343.0 162.1147 236321.0 162.127914 291129.0 163.038651 3273907.0 164.093994 38545.0 172.111557 103216.0 173.07045 106327.0 173.106812 748997.0 173.122467 41010.0 174.054321 27788.0 174.090164 37422.0 174.114624 405836.0 174.128967 25813.0 175.038696 17591724.0 175.122696 1602008.0 176.046509 2139984.0 183.102371 26757.0 184.111572 36264.0 186.054321 215315.0 186.127136 143184.0 187.122086 276728.0 188.093369 46234.0 188.112381 24391.0 188.130035 152360.0 189.101517 59080.0 189.138062 55057.0 196.110626 83598.0 197.119827 28789.0 198.127274 130922.0 199.122452 311825.0 200.129105 49097.0 201.101929 128326.0 201.137573 436153.0 202.048645 37028.0 202.158966 34476.0 203.117615 199856.0 204.125656 52032.0 210.126923 125176.0 211.135178 154016.0 212.142715 137408.0 213.136719 175734.0 214.143738 182229.0 215.117828 272822.0 215.153946 160691.0 217.132843 867622.0 222.127167 91137.0 224.106186 143597.0 224.141907 55529.0 225.101364 99017.0 225.137604 132273.0 226.157761 160763.0 227.116074 54129.0 227.152466 725913.0 228.137253 158316.0 228.175385 209937.0 229.132568 445839.0 230.153656 53092.0 231.147919 117942.0 237.114853 26291.0 238.122284 233258.0 238.158112 219579.0 239.154648 415526.0 240.12442 149487.0 240.173218 146127.0 241.16922 44290.0 243.147339 247934.0 244.169983 35896.0 245.163742 43617.0 247.751068 26867.0 250.121033 59151.0 252.101288 2317722.0 253.133026 472991.0 253.168884 538226.0 254.177002 567662.0 255.184982 8164326.0 256.131927 226298.0 256.191711 245459.0 257.170227 76214.0 257.200134 428953.0 264.101837 41680.0 266.116913 142147.0 267.124664 5575449.0 268.131683 43948.0 268.203735 32130.0 271.17984 5762351.0 272.187927 491971.0 273.195465 14674559.0 278.116241 212710.0 279.125153 48248.0 280.095673 125937.0 280.132538 372826.0 281.132019 81672.0 281.164276 723242.0 282.172363 129540.0 285.160339 33237.0 285.231964 30447.0 293.126862 93502.0 295.115234 29330.0 295.180145 155820.0 296.163452 147265.0 298.142181 295835.0 299.174133 378261.0 300.182434 53245.0 301.22937 29373.0 305.127502 164219.0 306.107056 198527.0 307.143555 170595.0 308.127502 53411.0 309.134125 130008.0 310.144287 98283.0 311.210236 34010.0 313.190765 359631.0 321.120819 44795.0 321.158752 38739.0 322.128479 47709.0 323.138123 2422333.0 328.154053 109843.0 333.121155 175356.0 334.128754 117495.0 335.138214 1789951.0 349.153656 2494389.0 405.184601 40080.0 429.216766 373493.0 430.225067 45891.0 431.23114 1077765.0 447.229218 40892.0 448.234161 104641.0 459.257629 83473.0 477.273834 51963008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118856 PEPMASS=239.141 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-{2-[4-(diethylamino)phenyl]-6-hydr oxy-3-azabicyclo[4.4.0]dec-3-yl}prop-2-en-1-one CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C29H36N2O4/c1-3-30(4-2)23-12-10-22(11-13-23)28-24-7-5-6-16-29(24,33)17-18-31(28)27(32)15-9-21-8-14-25-26(19-21)35-20-34-25/h8-15,19,24,28,33H,3-7,16-18,20H2,1-2H3/b15-9+ INCHIAUX=JVVADJZDSMGGOB-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118856 SCANS=16421 54.52528 1961.0 56.918468 2476.0 61.29966 2202.0 67.054573 9659.0 89.038689 74689.0 90.041687 2721.0 94.065041 4727.0 94.621948 2298.0 95.765793 2387.0 106.064873 3590.0 109.10125 5694.0 112.429138 2366.0 113.583633 2446.0 117.033562 83059.0 121.08847 5216.0 122.096367 57720.0 123.099762 2397.0 126.794907 2230.0 132.068161 18986.0 132.079025 3297.0 133.075424 4840.0 134.096436 48514.0 135.0439 46289.0 135.104172 3268.0 136.111969 19602.0 145.028351 214221.0 145.762985 2955.0 146.032181 10199.0 147.043854 46636.0 147.103973 13179.0 148.099426 14835.0 149.106934 11475.0 150.127243 13947.0 154.123062 2773.0 159.752335 2418.0 160.113403 2602.0 161.107208 211547.0 162.111603 10885.0 162.128586 2760.0 163.038742 125677.0 175.038879 809374.0 176.042114 46437.0 177.13826 3693.0 184.112076 4162.0 185.119156 2930.0 186.054596 5722.0 189.066376 2421.0 190.145432 2582.0 198.127655 13824.0 212.142822 10953.0 214.146088 4120.0 226.158676 22182.0 227.166565 16234.0 228.159592 3161.0 230.135635 100628.0 230.636841 15423.0 239.09024 2835.0 255.185699 21922.0 256.20752 26086.0 257.200989 4837.0 285.232086 505212.0 286.236359 52348.0 303.242889 59039.0 304.247253 4399.0 322.988159 2787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118857 PEPMASS=172.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-cyclohexylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC1CCCCC1)C(=O)O INCHI=InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m1/s1 INCHIAUX=ORQXBVXKBGUSBA-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118857 SCANS=16422 55.05463 62306.0 59.73407 2347.0 67.05452 57889.0 71.92952 112840.0 72.044479 6475.0 72.937317 46927.0 73.028488 3219.0 73.962418 2943.0 83.085663 508838.0 84.95974 3430.0 89.070702 6442.0 89.906082 5521.0 89.93988 245517.0 90.074348 2609.0 90.947639 16240.0 95.085381 3949.0 97.101044 17143.0 107.950241 239859.0 109.101013 158896.0 112.955452 5430.0 113.963577 11516.0 116.970871 2922.0 125.9608 207764.0 126.127487 3742264.0 130.96611 368425.0 145.416107 2976.0 148.976669 604143.0 149.938843 3277.0 171.992706 47887.0 172.132751 342203.0 172.149185 12539.0 185.422546 2971.0 282.048035 2864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118858 PEPMASS=194.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-cyclohexylpropanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC1CCCCC1)C(=O)O INCHI=InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m1/s1 INCHIAUX=ORQXBVXKBGUSBA-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118858 SCANS=16423 55.934959 4640.0 56.965038 2038.0 57.13821 2172.0 59.860809 1889.0 72.93734 2577.0 73.750061 2033.0 73.961777 2096.0 79.054642 8437.0 82.933777 3111.0 87.741241 2180.0 104.297783 2142.0 105.07019 18030.0 119.07225 2388.0 121.064507 11930.0 130.06485 3681.0 131.072983 11728.0 133.064804 12466.0 134.072449 9854.0 135.043991 10370.0 135.08075 4259.0 141.969818 3584.0 146.072372 14017.0 147.067474 32288.0 148.075287 10475.0 148.391205 2130.0 149.059235 3119.0 150.067215 41236.0 151.075012 10267.0 162.090958 33825.0 163.098511 14871.0 164.070343 2213.0 165.090775 160419.0 170.973206 2620.0 177.090454 33600.0 179.093872 14103.0 194.117264 128576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118859 PEPMASS=170.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-cyclohexylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CC1CCCCC1)C(=O)O INCHI=InChI=1S/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m1/s1 INCHIAUX=ORQXBVXKBGUSBA-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118859 SCANS=16424 60.299789 2207.0 118.680817 2780.0 126.880753 4544.0 157.101837 2453.0 170.118729 169325.0 178.876129 2010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118860 PEPMASS=450.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-[2-(2-ethoxyphenyl)-6-hydroxy-3-az abicyclo[4.4.0]dec-3-yl]prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)C=Cc1ccc2c(c1)OCO2 INCHI=InChI=1S/C27H31NO5/c1-2-31-22-9-4-3-7-20(22)26-21-8-5-6-14-27(21,30)15-16-28(26)25(29)13-11-19-10-12-23-24(17-19)33-18-32-23/h3-4,7,9-13,17,21,26,30H,2,5-6,8,14-16,18H2,1H3/b13-11+ INCHIAUX=SEAWKEDAGUOXED-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118860 SCANS=16425 56.049881 30215.0 62.015808 23513.0 63.023079 219940.0 65.03904 118551.0 66.751923 19855.0 67.054626 859217.0 69.070236 44077.0 79.05452 143812.0 81.070297 216069.0 82.821457 17373.0 83.08577 153590.0 89.038742 7108376.0 91.054382 1018466.0 92.388474 28020.0 93.069656 73363.0 95.049339 37974.0 95.085602 101589.0 97.101303 24618.0 103.628616 20586.0 105.069862 148972.0 106.04129 104489.0 107.041008 30821.0 107.049141 624830.0 107.085449 540477.0 109.064819 118915.0 109.101143 615052.0 111.080399 507069.0 111.116653 32014.0 115.053993 49260.0 116.406593 21393.0 117.033493 9635874.0 117.069977 102194.0 118.666679 20734.0 119.04985 46068.0 119.060669 34247.0 119.085251 99814.0 121.064423 80992.0 122.059708 37744.0 123.043709 44521.0 123.116287 47159.0 124.051697 80981.0 130.06517 31145.0 131.04892 100768.0 133.064728 277724.0 134.059891 88680.0 135.044022 3292372.0 135.080399 3808925.0 136.112 952057.0 145.028412 26957254.0 147.043961 4473473.0 147.080276 135331.0 149.060135 35403.0 150.091385 446982.0 151.075363 329729.0 154.122528 2408399.0 157.064362 129996.0 158.059952 253567.0 159.080139 94375.0 161.096497 113166.0 162.091904 157052.0 163.038925 15628535.0 165.042679 34737.0 173.096222 121711.0 174.442383 43398.0 175.038925 65747276.0 175.639343 26047.0 176.107681 30426.0 185.095886 112044.0 186.054855 1713709.0 187.111435 138703.0 192.065536 679359.0 199.113174 31651.0 200.104309 19855.0 213.128647 22019.0 215.142929 126135.0 218.081024 2293946.0 228.138916 34421.0 229.15799 146433.0 230.153381 121877.0 233.153366 2492421.0 241.158173 620633.0 258.184967 5578773.0 259.168732 522522.0 276.195312 3349228.0 284.166809 21132.0 300.160095 118934.0 303.210236 95277.0 310.145752 64409.0 324.125214 40684.0 326.616028 20617.0 328.153534 1464923.0 328.19809 46727.0 389.985657 22570.0 408.217957 24580.0 432.216278 1380471.0 450.226685 11235891.0 463.813751 19829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118861 PEPMASS=472.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-[2-(2-ethoxyphenyl)-6-hydroxy-3-az abicyclo[4.4.0]dec-3-yl]prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)C=Cc1ccc2c(c1)OCO2 INCHI=InChI=1S/C27H31NO5/c1-2-31-22-9-4-3-7-20(22)26-21-8-5-6-14-27(21,30)15-16-28(26)25(29)13-11-19-10-12-23-24(17-19)33-18-32-23/h3-4,7,9-13,17,21,26,30H,2,5-6,8,14-16,18H2,1H3/b13-11+ INCHIAUX=SEAWKEDAGUOXED-ACCUITESSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118861 SCANS=16426 55.165581 4068.0 58.895409 3186.0 73.960999 3867.0 82.407623 3625.0 84.980949 3687.0 86.850067 3374.0 92.387329 6956.0 104.296852 4757.0 132.845657 3423.0 175.038513 7704.0 195.279205 4182.0 250.121155 16468.0 469.493988 4047.0 469.562164 7026.0 472.209259 12742915.0 474.878448 9783.0 490.213196 5950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118862 PEPMASS=420.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(4-chlorophenoxy)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18ClNO4/c25-17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)26-14-13-22(27)21-15-16-3-1-2-4-23(16)30-24(21)28/h1-12,15,26H,13-14H2 INCHIAUX=FWRCWMGDQYHWCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118862 SCANS=16427 53.038971 15291.0 55.018299 3225.0 65.03907 53155.0 66.754341 4621.0 73.966957 4190.0 77.038986 3905.0 78.0466 12700.0 79.034027 3001.0 92.04969 37940.0 93.033562 21191.0 95.049156 4612.0 98.999603 57592.0 99.544098 3540.0 103.05442 7021.0 104.049507 266226.0 104.304817 3980.0 105.057388 556177.0 108.044388 3986.0 111.043831 30200.0 115.054314 6236.0 120.044296 4505.0 121.052849 4972.0 125.014977 12350.0 126.99456 97063.0 130.064911 13159.0 130.255371 2954.0 137.04715 155521.0 139.055023 3946.0 141.06987 35723.0 147.043991 4839.0 152.062241 21355.0 168.020889 4886.0 168.057175 35864.0 168.080017 10764.0 169.064102 20802.0 169.08847 3949.0 170.072754 47204.0 171.044113 103469.0 173.0233 3928.0 173.059006 5394.0 175.031494 21288.0 176.038635 16260.0 189.054504 179258.0 189.073608 6713.0 191.033752 130141.0 193.80426 3350.0 194.195694 3067.0 196.075699 22548.0 197.08371 20769.0 201.054642 57636.0 201.07428 5209.0 204.012436 3846.0 204.033752 105042.0 204.055542 4156.0 230.036316 16283.0 231.136032 4449.0 232.052307 5835161.0 232.973221 4407.0 233.05603 34605.0 273.080017 4379.0 274.086884 35737.0 275.094055 20652.0 354.657806 3128.0 402.088776 29657.0 420.089508 47408.0 420.184601 7127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118863 PEPMASS=442.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(4-chlorophenoxy)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18ClNO4/c25-17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)26-14-13-22(27)21-15-16-3-1-2-4-23(16)30-24(21)28/h1-12,15,26H,13-14H2 INCHIAUX=FWRCWMGDQYHWCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118863 SCANS=16428 68.169159 2404.0 71.547234 2705.0 82.416199 2721.0 84.447083 2433.0 86.846817 2747.0 90.976631 3609.0 92.400963 2356.0 104.306023 3337.0 158.006958 2815.0 197.02124 43041.0 211.036591 694948.0 223.037094 5408.0 238.045258 3517.0 252.062515 14401.0 268.608215 2556.0 286.375854 2959.0 288.9198 3474.0 336.039398 3129.0 387.940338 3617.0 442.08139 611306.0 624.899963 3256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118864 PEPMASS=454.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(4-chlorophenoxy)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18ClNO4/c25-17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)26-14-13-22(27)21-15-16-3-1-2-4-23(16)30-24(21)28/h1-12,15,26H,13-14H2 INCHIAUX=FWRCWMGDQYHWCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118864 SCANS=16429 75.585297 2274.0 77.822632 2172.0 92.403503 3319.0 108.140404 2471.0 112.986053 10852.0 113.989563 2380.0 118.6903 3037.0 130.724854 2522.0 178.308319 2282.0 185.098907 2481.0 248.962952 3045.0 367.981445 4464.0 410.378601 2447.0 453.98053 4915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118865 PEPMASS=464.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-{[4-(4-chlorophenoxy)phenyl]amino}propanoyl)chromen-2-one CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18ClNO4/c25-17-5-9-19(10-6-17)29-20-11-7-18(8-12-20)26-14-13-22(27)21-15-16-3-1-2-4-23(16)30-24(21)28/h1-12,15,26H,13-14H2 INCHIAUX=FWRCWMGDQYHWCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118865 SCANS=16430 53.337551 2262.0 57.660969 2465.0 57.964722 2373.0 61.98785 3556.0 66.762978 3486.0 84.484543 2433.0 92.496147 2424.0 107.038002 10001.0 160.040207 3267.0 166.843063 2493.0 169.660294 2389.0 191.948105 2376.0 208.737442 10836.0 218.038452 17458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118866 PEPMASS=283.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3 INCHIAUX=VEYNISLTHXQSGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118866 SCANS=16431 53.039101 26907.0 55.018291 3741.0 65.038933 15868.0 67.05439 6705.0 68.533981 2582.0 68.997482 30537.0 70.702667 2718.0 71.049408 3596.0 75.044289 5429.0 78.046738 3815.0 79.054497 93037.0 81.033783 44223.0 81.070122 47052.0 82.041443 2859.0 83.049294 3435.0 83.61142 2473.0 85.028427 4169.0 87.007843 98793.0 91.054237 4580.0 93.033592 10402.0 94.041229 15022.0 95.049316 12815.0 96.057114 38049.0 106.041687 4067.0 107.049156 10638.0 108.056839 15694.0 109.02829 6130.0 109.064781 78728.0 111.080307 23841.0 113.023178 18076.0 113.059242 10075.0 115.038902 73617.0 121.02861 3309.0 122.036263 51336.0 123.043968 10673.0 124.051888 96684.0 125.05983 3679.0 127.03846 3559.0 128.0466 34548.0 133.049637 9826.0 136.21814 3180.0 137.02356 15245.0 137.059753 3751.0 138.067657 32992.0 139.038925 38788.0 139.075272 186853.0 141.017944 31400.0 141.054718 2765.0 143.070175 6635.0 151.038788 35137.0 152.046677 236849.0 154.062332 255886.0 156.041534 67930.0 162.030762 3431.0 167.033249 27237.0 169.085785 407767.0 180.041702 17096.0 184.036362 14930.0 185.080841 16948.0 195.065094 2519355.0 196.065369 3083.0 237.075043 21795.0 267.111969 5242.0 283.116699 46097.0 283.145416 11682.0 290.121826 3216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118867 PEPMASS=305.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-oxo-3-(3,4,5-trimethoxyphenyl)propanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C14H18O6/c1-5-20-13(16)8-10(15)9-6-11(17-2)14(19-4)12(7-9)18-3/h6-7H,5,8H2,1-4H3 INCHIAUX=VEYNISLTHXQSGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118867 SCANS=16432 66.743729 2828.0 72.348824 2559.0 84.959824 2365.0 85.825287 2242.0 90.976738 5481.0 127.924522 2427.0 137.555939 2194.0 141.271057 2389.0 149.822632 2141.0 158.826111 2435.0 174.439713 2400.0 305.098877 772415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118868 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118868 SCANS=16433 57.975189 12631.0 60.54863 2856.0 63.023521 12153.0 65.002899 18297.0 65.013077 3066.0 67.01844 12740.0 82.414627 3866.0 83.013557 31754.0 91.01844 11069.0 95.013481 12283.0 101.039581 20420.0 107.013763 15889.0 108.021606 16774.0 115.054863 24046.0 115.24675 3177.0 117.034683 14007.0 118.67881 3472.0 119.013817 3223.0 121.029503 14776.0 127.055031 10820.0 129.035141 3353.0 130.042633 5554.0 135.008682 32393.0 136.016251 3466.0 136.238373 3238.0 139.055603 28182.0 139.066223 3975.0 141.034225 21173.0 141.070786 54352.0 143.038467 4314.0 143.050186 86545.0 145.029236 31219.0 145.065704 12523.0 147.044754 4275.0 151.003464 5997.0 151.776993 2770.0 152.063065 5030.0 153.070709 24794.0 154.042603 10874.0 155.050446 31403.0 157.065735 13110.0 158.036896 9936.0 159.045135 6349.0 164.0112 10697.0 167.050293 20646.0 169.065765 133556.0 171.045181 111323.0 171.061829 4500.0 172.885406 13324.0 173.061234 30266.0 180.058334 5920.0 181.065796 16007.0 182.037216 14568.0 183.044983 16723.0 185.060638 36152.0 192.005905 4405.0 195.045242 56751.0 196.053574 5326.0 197.060822 94605.0 198.032013 57841.0 199.039963 51228.0 200.881134 4398.0 201.05574 4395.0 203.035126 16067.0 209.815338 10707.0 211.040268 57689.0 212.044525 13557.0 213.055725 114227.0 223.039932 68263.0 224.047531 25227.0 225.055283 34576.0 227.012009 4673.0 227.034973 65993.0 239.035049 34254.0 240.041458 22782.0 241.049774 22902.0 250.428955 3053.0 251.230011 3767.0 252.042053 32618.0 268.03949 4962.0 269.045532 2897385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118869 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118869 SCANS=16434 59.01339 20852.0 59.611111 1857.0 62.300041 2020.0 65.4263 2345.0 75.195808 2254.0 75.902702 2170.0 78.235222 2345.0 82.423393 3333.0 118.692436 2229.0 136.247253 2751.0 143.04985 2651.0 158.019867 2349.0 169.065872 9405.0 171.04512 3196.0 172.88649 22882.0 175.297836 2075.0 185.061172 2672.0 195.046829 2419.0 197.059906 2807.0 199.039307 2315.0 200.881271 16716.0 201.149689 25596.0 213.055496 3642.0 222.028595 2217.0 227.034317 2389.0 230.924973 2436.0 239.033493 2138.0 241.048035 2568.0 263.56958 2208.0 269.045654 178698.0 269.175842 8350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118870 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118870 SCANS=16435 50.016029 2778.0 53.039009 30524.0 66.748352 2726.0 67.018097 18800.0 68.997421 114899.0 69.033707 4697.0 73.960953 3066.0 75.002838 2699.0 77.038727 3405.0 79.054123 3280.0 80.464272 2594.0 81.033447 5145.0 89.038597 13285.0 91.054207 72738.0 91.079483 2659.0 95.04892 14467.0 97.027748 2737.0 103.053993 15019.0 104.309227 2892.0 105.03334 419430.0 107.049141 3472.0 109.028412 45726.0 111.007172 6508.0 115.053917 14655.0 117.033417 3754.0 117.070023 6278.0 119.048897 16538.0 128.061905 11638.0 129.069595 27030.0 131.049057 64117.0 131.085037 3231.0 135.484985 2706.0 137.023102 74916.0 141.069687 108273.0 145.064392 45187.0 152.061569 6474.0 152.744202 3252.0 153.017975 580396.0 153.069458 13472.0 155.047867 22954.0 157.063873 4370.0 159.04361 13859.0 159.079819 5215.0 163.037949 5424.0 165.018005 229567.0 168.056213 4828.0 169.064804 57807.0 171.028397 11057.0 173.059296 18733.0 181.063843 12544.0 183.027954 43067.0 183.043686 6139.0 187.038544 5308.0 187.07515 18823.0 196.051849 4818.0 197.059204 164919.0 200.047638 12955.0 201.053421 12511.0 201.235901 3251.0 202.061295 3714.0 203.070007 6750.0 203.548111 3292.0 210.756409 4341.0 213.053848 37702.0 215.069794 159922.0 225.053833 49741.0 226.063858 4411.0 229.048447 16331.0 242.05687 98137.0 243.064301 5734.0 247.059845 25912.0 253.048874 18517.0 269.044769 4112.0 270.05011 5034.0 271.059479 4644820.0 272.218597 3589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118871 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118871 SCANS=16436 53.03907 25631.0 60.545639 2994.0 63.29311 2648.0 67.018318 17530.0 68.99752 120166.0 69.001808 3943.0 69.033852 4580.0 79.054642 5425.0 80.5299 3025.0 81.03376 14363.0 84.960083 3385.0 85.936333 3142.0 89.038811 13374.0 91.054367 90919.0 95.049179 18116.0 97.028831 2877.0 103.054268 14683.0 105.033508 470359.0 109.028557 42617.0 111.007507 11982.0 115.054413 12728.0 117.069687 12396.0 119.049316 16201.0 125.022682 3886.0 128.061996 12593.0 129.032959 9760.0 129.069717 27386.0 131.049286 63403.0 137.023315 87737.0 141.069916 117228.0 145.028275 5161.0 145.064789 47717.0 152.062408 21053.0 153.018234 679130.0 153.070099 17649.0 155.049149 29463.0 157.06456 4618.0 159.043793 6042.0 159.080536 5458.0 165.018234 266056.0 168.057312 5258.0 169.064804 62394.0 171.029236 4341.0 173.059525 20614.0 179.047958 4065.0 181.065018 12295.0 183.028595 46147.0 183.04361 5006.0 185.060104 4055.0 187.039536 11917.0 187.075409 14899.0 196.052719 4104.0 197.059692 171299.0 200.046844 6997.0 201.054001 4971.0 202.061798 3663.0 203.070358 6890.0 203.406219 3097.0 213.054276 39724.0 215.070236 170883.0 225.054413 61865.0 226.063202 4193.0 229.05011 15674.0 242.057266 115372.0 243.065628 12060.0 247.059021 24349.0 253.04921 13980.0 269.043549 4112.0 270.048889 3955.0 271.059967 5211206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118872 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118872 SCANS=16437 61.176281 2879.0 66.752213 2443.0 75.896347 2766.0 85.966743 3288.0 91.546661 2518.0 92.396797 2824.0 94.419777 2496.0 133.146622 3257.0 136.226685 3191.0 157.991913 3153.0 208.851791 5148.0 208.872498 4996.0 225.888824 2622.0 269.045868 23001.0 288.046936 2788.0 303.417419 3921.0 356.19278 2841.0 429.451019 3101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118873 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Galangin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118873 SCANS=16438 55.878571 2786.0 56.302151 2528.0 75.342743 2366.0 76.061256 2541.0 76.655067 2796.0 100.38073 2656.0 117.307663 2910.0 139.973022 2524.0 189.248581 3016.0 215.660355 2482.0 233.27832 2618.0 239.073471 2467.0 269.045593 23856.0 325.971863 2666.0 372.523102 2875.0 409.365173 3201.0 534.18158 3650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118874 PEPMASS=448.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-{[4-(2-indolinyl-2-oxoethyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCc5ccccc54)CC3)c2c1 INCHI=InChI=1S/C26H29N3O4/c1-2-32-21-7-8-24-22(16-21)20(15-26(31)33-24)17-27-11-13-28(14-12-27)18-25(30)29-10-9-19-5-3-4-6-23(19)29/h3-8,15-16H,2,9-14,17-18H2,1H3 INCHIAUX=RIOFFQYFQSEETA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118874 SCANS=16439 54.034328 4606.0 55.04216 19641.0 56.049999 690221.0 57.05785 24026.0 57.898739 3352.0 58.065651 205168.0 65.929527 3711.0 68.049919 38373.0 69.04525 38601.0 70.065536 1662426.0 72.081161 373553.0 80.049767 21617.0 81.045052 23463.0 82.052849 319139.0 82.064957 38611.0 83.060623 79181.0 84.081032 22205.0 85.076248 34399.0 91.054787 3871.0 95.060822 5326.0 96.068367 98574.0 97.076134 5919481.0 98.0839 736460.0 99.091766 38849.0 110.084213 4378.0 111.091652 44799.0 112.099571 20854.0 112.761429 3508.0 117.070251 4466.0 119.049469 6510.0 120.080276 6234.0 124.737427 4364.0 132.081085 31471.0 133.064774 7281.0 145.064484 26665.0 147.043854 71592.0 148.051682 5419.0 159.044907 4795.0 161.059769 19456.0 163.074799 4114.0 172.075241 5842.0 173.060059 6138.0 174.055542 5975.0 175.039169 7548.0 175.075363 97342.0 176.046768 20106.0 184.075302 7017.0 186.031204 35732.0 186.054916 4431.0 186.091797 5964.0 187.037399 5564.0 187.060745 3860.0 188.070694 19644.0 189.091156 26658.0 201.077301 5746.0 202.086288 15748.0 203.070282 35846.0 215.071976 6569.0 216.065933 12449.0 216.10173 95845.0 217.086472 28240.0 227.069153 4455.0 228.065887 9094.0 229.071762 46783.0 230.080292 49557.0 230.117737 24609.0 242.081406 14027.0 244.096664 113745.0 244.123276 7566.0 256.097046 44059.0 257.092377 20061.0 258.11203 160580.0 258.141418 6957.0 270.112549 6135.0 272.115936 6906.0 273.158997 5153.0 286.130707 42982.0 299.142517 4622.0 301.154327 2644482.0 448.222565 2987913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118875 PEPMASS=470.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-{[4-(2-indolinyl-2-oxoethyl)piperazinyl]methyl}chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCc5ccccc54)CC3)c2c1 INCHI=InChI=1S/C26H29N3O4/c1-2-32-21-7-8-24-22(16-21)20(15-26(31)33-24)17-27-11-13-28(14-12-27)18-25(30)29-10-9-19-5-3-4-6-23(19)29/h3-8,15-16H,2,9-14,17-18H2,1H3 INCHIAUX=RIOFFQYFQSEETA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118875 SCANS=16440 56.00222 2769.0 61.36525 2459.0 62.126221 2622.0 62.658691 2660.0 108.251862 2837.0 126.10276 2884.0 183.087738 2561.0 244.289001 2797.0 266.126831 12546.0 470.204834 1557453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118876 PEPMASS=397.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbonylamino)propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27) INCHIAUX=GMUYSWQSSRROPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118876 SCANS=16441 55.93478 5486.0 58.90416 2418.0 61.98653 2671.0 65.038933 55545.0 68.049767 14336.0 70.06543 517159.0 88.456902 2731.0 90.330276 2717.0 91.054268 2034186.0 92.390266 4496.0 104.299538 4052.0 106.019753 2584.0 111.982986 3286.0 118.669937 3363.0 120.080727 27815.0 131.04892 38699.0 132.05687 36123.0 136.227966 2967.0 146.060013 5195.0 160.111801 365011.0 195.950287 2888.0 204.102219 4122.0 210.12796 17638.0 214.901199 2947.0 215.11792 13664.0 217.133652 15712.0 223.947418 3374.0 232.097015 12942.0 243.11293 11188.0 245.128937 3125.0 256.132446 98678.0 261.123413 16101.0 270.911774 3551.0 289.118073 4155.0 296.884216 4679.0 302.897217 13704.0 311.872192 3410.0 311.93399 3886.0 314.895966 6610.0 329.882477 26502.0 351.166412 3652.0 352.901367 4186.0 353.185028 445041.0 373.936157 5613.0 397.23349 3803.0 440.091827 3197.0 440.160492 2974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118877 PEPMASS=395.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbonylamino)propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27) INCHIAUX=GMUYSWQSSRROPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118877 SCANS=16442 55.597801 2616.0 73.973549 3386.0 76.944588 2375.0 92.402634 3339.0 96.045502 5715.0 99.120117 2391.0 102.948593 4187.0 107.050072 11446.0 111.019997 37635.0 112.290009 2534.0 116.928757 3107.0 118.065277 3990.0 123.031967 2777.0 124.028473 3524.0 124.03997 2546.0 136.246628 2893.0 138.043747 6147.0 139.051239 302532.0 146.06102 45995.0 146.938217 3253.0 147.044861 62519.0 150.043045 15985.0 151.051163 60239.0 152.058426 9738.0 167.046127 256290.0 174.055038 3220.0 182.048752 32293.0 182.097229 6103.0 190.928665 5393.0 193.288696 2650.0 197.072479 24422.0 197.106674 2450.0 200.107544 5822.0 211.846085 2593.0 215.082779 21725.0 224.871796 2563.0 225.103455 65396.0 229.8004 2881.0 243.113663 134564.0 245.690033 2391.0 257.485931 2538.0 287.103638 615036.0 330.97998 9445.0 395.159637 21755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118878 PEPMASS=419.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbonylamino)propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27) INCHIAUX=GMUYSWQSSRROPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118878 SCANS=16443 56.964931 4266.0 60.546001 2812.0 63.89555 2489.0 65.038712 3028.0 66.753273 2787.0 70.292877 2434.0 76.516792 2551.0 82.412148 3001.0 91.05423 178789.0 92.046883 5314.0 92.539284 2718.0 100.902657 2474.0 104.303284 3109.0 108.957031 2386.0 112.250298 2640.0 120.080742 6006.0 160.111679 27867.0 175.035995 5879.0 177.465408 2866.0 212.532684 3317.0 225.430695 2625.0 272.088623 235157.0 327.906281 2762.0 375.168457 2890.0 388.671997 3222.0 419.156433 1876560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118879 PEPMASS=791.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbonylamino)propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C22H24N2O5/c25-20(23-18(21(26)27)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(28)29-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,23,25)(H,26,27) INCHIAUX=GMUYSWQSSRROPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118879 SCANS=16444 55.37455 4983.0 57.867882 3602.0 58.500031 4363.0 68.060989 3701.0 96.008827 6176.0 96.045273 5356.0 107.050049 15532.0 111.019897 62096.0 113.072067 4556.0 114.056107 4436.0 116.050652 5584.0 118.065689 4072.0 119.050011 4933.0 121.323723 3442.0 124.028107 5153.0 124.03997 8494.0 138.043304 24322.0 139.051224 702615.0 144.045227 5378.0 146.048798 5443.0 146.061081 119952.0 147.045105 101786.0 150.043472 47840.0 151.051193 152506.0 152.059067 28311.0 167.046143 738496.0 174.056274 15373.0 182.048477 60693.0 182.098206 20185.0 183.055725 5633.0 195.095047 3919.0 197.071716 61294.0 200.107666 33947.0 214.088135 16284.0 215.082535 54964.0 215.118561 4712.0 217.892807 3817.0 225.103363 176494.0 243.113907 117236.0 287.103882 1982849.0 303.212585 8008.0 313.338745 4070.0 395.161194 356418.0 431.054077 4182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118880 PEPMASS=397.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinoly l)]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc1OC INCHI=InChI=1S/C23H28N2O4/c1-23(2,3)22(27)25-12-6-7-15-13-17(9-10-18(15)25)24-21(26)16-8-11-19(28-4)20(14-16)29-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26) INCHIAUX=KIENONKNUZTGNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118880 SCANS=16445 53.002739 6135.0 53.03912 12470.0 53.682629 2848.0 57.070351 907547.0 58.646561 3101.0 62.990841 3333.0 66.04673 6661.0 68.99752 4231.0 70.741707 3389.0 79.054466 50679.0 81.070122 7163.0 94.04113 21930.0 98.036324 3824.0 105.069832 2926.0 107.049103 22979.0 109.028458 32154.0 109.064949 21865.0 111.007378 7463.0 115.054298 5001.0 117.057442 18614.0 122.036301 46480.0 124.051811 262034.0 126.030762 21417.0 130.064697 3568.0 132.080688 117166.0 139.075211 102403.0 141.054184 5288.0 147.055313 39459.0 147.091522 116940.0 151.03894 12455.0 155.069931 44341.0 165.054504 1395959.0 175.086349 28588.0 182.080963 3632.0 206.235016 2813.0 209.149826 6286.0 216.950729 4198.0 231.150162 13525.0 259.14328 49740.0 279.114044 3427.0 285.122925 16862.0 295.145477 3778.0 312.144501 4384.0 313.153442 43427.0 382.187134 4964.0 397.211548 2342013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118881 PEPMASS=419.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinoly l)]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc1OC INCHI=InChI=1S/C23H28N2O4/c1-23(2,3)22(27)25-12-6-7-15-13-17(9-10-18(15)25)24-21(26)16-8-11-19(28-4)20(14-16)29-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26) INCHIAUX=KIENONKNUZTGNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118881 SCANS=16446 54.533138 2651.0 56.624649 2578.0 61.557091 2524.0 62.447239 2325.0 68.775093 2510.0 79.026649 2838.0 82.435257 3134.0 83.325699 2524.0 99.132317 2671.0 101.06369 2810.0 173.397263 2654.0 198.758072 3430.0 224.648468 3351.0 241.886932 2950.0 419.193359 2915685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118882 PEPMASS=395.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinoly l)]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc1OC INCHI=InChI=1S/C23H28N2O4/c1-23(2,3)22(27)25-12-6-7-15-13-17(9-10-18(15)25)24-21(26)16-8-11-19(28-4)20(14-16)29-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26) INCHIAUX=KIENONKNUZTGNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118882 SCANS=16447 64.63224 2750.0 67.018372 19926.0 68.995041 5336.0 69.033943 19343.0 77.033493 2500.0 81.034027 14772.0 82.57991 2488.0 83.915039 3274.0 84.667747 3014.0 95.01355 30696.0 97.029297 19562.0 102.948463 5372.0 104.354958 4591.0 105.021858 180339.0 107.013641 84380.0 108.021568 5298.0 109.028503 4367.0 111.008667 5462.0 121.029121 12717.0 123.00872 58446.0 123.045036 4802.0 125.024223 19473.0 130.992233 50830.0 136.302078 2982.0 137.023514 3770.0 138.031708 6293.0 146.938507 11241.0 149.011292 4836.0 168.988922 5214.0 173.03508 11124.0 180.988647 38452.0 190.927643 3826.0 212.212891 4250.0 236.058716 3270.0 236.095993 4982.0 236.410309 2890.0 248.763535 3156.0 257.129028 12559.0 264.066284 3650.0 266.106079 3783.0 278.081604 13163.0 279.079987 19210.0 280.084686 42728.0 293.093353 15030.0 294.105042 22704.0 295.072296 12463.0 295.108246 108141.0 308.079987 13785.0 309.124268 105278.0 309.154419 4034.0 310.095459 33782.0 310.132904 93391.0 320.153687 33513.0 321.161407 11760.0 323.102722 13779.0 330.979248 126178.0 336.154633 6223.0 337.119263 27890.0 337.158356 11475.0 349.155273 30852.0 351.134125 7233.0 351.173279 49430.0 352.143585 4115.0 354.980774 6769.0 361.155487 4423.0 364.143127 125065.0 365.150452 660653.0 367.166138 12668.0 374.983521 5240.0 377.151489 15405.0 379.166107 355475.0 380.172821 56067.0 395.19751 1699037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118883 PEPMASS=441.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinoly l)]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc1OC INCHI=InChI=1S/C23H28N2O4/c1-23(2,3)22(27)25-12-6-7-15-13-17(9-10-18(15)25)24-21(26)16-8-11-19(28-4)20(14-16)29-5/h8-11,13-14H,6-7,12H2,1-5H3,(H,24,26) INCHIAUX=KIENONKNUZTGNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118883 SCANS=16448 67.0187 2393.0 69.689102 2222.0 72.617943 2306.0 74.002907 3064.0 76.331421 2480.0 104.354858 2858.0 105.022041 10434.0 110.444458 2533.0 146.961227 16784.0 174.956131 10517.0 216.151154 3184.0 254.133209 2679.0 266.986053 32377.0 295.107544 4320.0 304.914642 17593.0 309.128082 3739.0 310.133026 16707.0 316.982025 27386.0 336.988983 16516.0 351.172485 4363.0 352.035553 2676.0 356.992767 4990.0 364.140106 7580.0 365.149902 77532.0 379.16687 45891.0 380.173065 16396.0 380.981842 2956.0 395.19754 197202.0 440.980011 4100.0 455.746399 2990.0 746.07605 3097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118884 PEPMASS=294.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22) INCHIAUX=VAYRSTHMTWUHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118884 SCANS=16449 70.743317 2310.0 73.965073 2457.0 75.609398 2393.0 89.977158 2436.0 92.39003 3509.0 93.806877 2395.0 136.230331 3626.0 146.024872 74437.0 158.51059 2642.0 159.032806 2758207.0 228.093735 2562.0 250.087372 30249.0 254.640533 2937.0 293.986877 14039.0 294.07782 51300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118885 PEPMASS=296.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22) INCHIAUX=VAYRSTHMTWUHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118885 SCANS=16450 53.039051 13531.0 54.561008 3066.0 67.365982 2399.0 73.952888 2635.0 77.692711 2596.0 91.054329 16554.0 92.379433 3098.0 102.046753 5181.0 103.054123 582587.0 105.033661 11729.0 121.065033 2631.0 130.028534 128120.0 131.048859 13352.0 133.028015 11477.0 144.080353 3132.0 148.038742 19146.0 154.524933 2411.0 156.114609 3007.0 162.053436 3116.0 172.038986 5515.0 176.062271 3815.0 177.069641 6429.0 178.077774 3097.0 179.08609 5319.0 181.063873 4315.0 194.07225 2948.0 195.079941 64193.0 204.08046 61341.0 205.064575 163350.0 222.090836 11887.0 223.075043 92305.0 232.075256 1104399.0 233.059937 13807.0 248.067993 2767.0 250.085785 1229650.0 278.080536 45216.0 296.091858 9359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118886 PEPMASS=340.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid CollisionEnergy:205060" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22) INCHIAUX=VAYRSTHMTWUHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118886 SCANS=16451 52.76593 2203.0 54.367119 2086.0 54.494579 1845.0 62.982208 8857.0 68.874184 2493.0 78.222382 2085.0 79.13588 1972.0 104.285248 2679.0 159.127197 2804.0 192.002686 5368.0 205.010742 192949.0 209.777802 5323.0 246.036407 3129.0 296.065948 5535.0 340.05481 493475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118887 PEPMASS=340.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dioxobenzo[c]azolin-2-yl)-3-phenylpropanoic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C17H13NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,21,22) INCHIAUX=VAYRSTHMTWUHGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118887 SCANS=16452 50.5509 2450.0 54.217209 2087.0 73.958832 2973.0 89.895729 2232.0 108.035477 2450.0 137.90593 2465.0 146.024506 2904.0 157.982422 2811.0 159.032745 50991.0 294.07959 3806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118888 PEPMASS=471.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methylphenyl)sulfonyl]-1-({[(4-methylphenyl)sulfonyl]amino}methyl)-1,2,3 ,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NCC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H26N2O4S2/c1-18-7-11-21(12-8-18)31(27,28)25-17-24-23-6-4-3-5-20(23)15-16-26(24)32(29,30)22-13-9-19(2)10-14-22/h3-14,24-25H,15-17H2,1-2H3 INCHIAUX=HGLYYRPUZKSRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118888 SCANS=16453 50.30727 3504.0 53.002659 4682.0 55.018471 50703.0 59.847031 3522.0 61.463848 3558.0 62.936062 3459.0 65.039078 505205.0 66.046928 3909.0 67.018356 3569.0 67.054703 256681.0 67.058861 8422.0 68.997459 4476.0 69.045029 5214.0 70.206528 3906.0 77.039268 4502.0 79.054497 5408.0 90.682869 3696.0 91.054451 1188728.0 92.374268 4044.0 93.216789 3877.0 95.049202 85658.0 103.05442 87724.0 105.069923 79869.0 107.049591 4223.0 109.064873 375786.0 115.054314 358586.0 116.049019 4323.0 116.051323 4280.0 116.062141 283339.0 117.057838 41532.0 117.069931 832180.0 118.077812 9212.0 119.060478 414780.0 128.04953 3629.0 128.06221 35693.0 129.070084 34632.0 130.065201 279417.0 131.072174 13139.0 132.080887 2404321.0 133.088455 8983.0 139.021255 29039.0 142.065552 4834.0 143.073044 93862.0 144.080902 5953114.0 145.065735 22865.0 145.088638 901995.0 146.059998 8255.0 146.096466 35820.0 155.016129 440968.0 155.060059 21844.0 159.091827 34596.0 160.076584 14506.0 160.099319 34527.0 161.107346 578904.0 198.074585 3779.0 199.4953 3807.0 199.518539 4053.0 223.053802 24472.0 246.493423 4029.0 286.089752 62488.0 300.105042 4055960.0 315.115417 16472.0 316.123779 145534.0 351.436371 4665.0 415.935486 4156.0 471.140564 667759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118889 PEPMASS=493.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methylphenyl)sulfonyl]-1-({[(4-methylphenyl)sulfonyl]amino}methyl)-1,2,3 ,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NCC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H26N2O4S2/c1-18-7-11-21(12-8-18)31(27,28)25-17-24-23-6-4-3-5-20(23)15-16-26(24)32(29,30)22-13-9-19(2)10-14-22/h3-14,24-25H,15-17H2,1-2H3 INCHIAUX=HGLYYRPUZKSRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118889 SCANS=16454 54.116119 2830.0 57.95834 3107.0 59.43996 2823.0 65.038986 15760.0 67.054703 5257.0 73.947327 3664.0 82.395187 3909.0 90.977028 3193.0 91.05442 17630.0 92.371834 4439.0 109.06488 5793.0 118.649689 4004.0 119.060387 6761.0 139.021194 17208.0 147.364929 3019.0 154.063156 4787.0 155.016068 25797.0 157.957031 3307.0 161.464706 3329.0 198.274872 2883.0 198.704437 2743.0 206.025696 2985.0 234.892502 2758.0 286.091766 13625.0 288.923767 3907.0 490.298706 3686.0 493.122742 2713655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118890 PEPMASS=469.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-methylphenyl)sulfonyl]-1-({[(4-methylphenyl)sulfonyl]amino}methyl)-1,2,3 ,4-tetrahydroisoquinoline CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NCC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H26N2O4S2/c1-18-7-11-21(12-8-18)31(27,28)25-17-24-23-6-4-3-5-20(23)15-16-26(24)32(29,30)22-13-9-19(2)10-14-22/h3-14,24-25H,15-17H2,1-2H3 INCHIAUX=HGLYYRPUZKSRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118890 SCANS=16455 53.953041 2946.0 61.970421 3101.0 63.962109 543934.0 68.995522 11400.0 78.973343 3660.0 79.981087 34584.0 86.485901 3093.0 89.361954 2787.0 91.055267 5971.0 92.38092 3337.0 92.995407 6993.0 93.960747 5534.0 104.289574 4337.0 106.066277 299097.0 107.050217 71651.0 116.996132 4403.0 118.992447 3987.0 135.044571 5965.0 144.241364 3173.0 150.056244 3347.0 155.017334 1490831.0 170.028183 977728.0 170.987396 4757.0 192.990128 4451.0 204.989685 6332.0 216.989563 11914.0 220.983826 3969.0 242.986313 11386.0 266.98526 29727.0 278.985443 3973.0 282.980927 3691.0 290.986938 3500.0 316.342712 3346.0 316.983978 7115.0 332.978638 11677.0 370.692657 3167.0 382.974854 5140.0 404.977173 16083.0 428.977264 17534.0 448.972992 29723.0 468.978333 38760.0 469.126007 818372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118891 PEPMASS=505.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-methylphenyl)sulfonyl]-1-({[(4-methylphenyl)sulfonyl]amino}methyl)-1,2,3 ,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NCC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C24H26N2O4S2/c1-18-7-11-21(12-8-18)31(27,28)25-17-24-23-6-4-3-5-20(23)15-16-26(24)32(29,30)22-13-9-19(2)10-14-22/h3-14,24-25H,15-17H2,1-2H3 INCHIAUX=HGLYYRPUZKSRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118891 SCANS=16456 58.39455 2690.0 63.96133 2233.0 66.749107 3326.0 68.945023 2655.0 68.995377 3758.0 69.128036 2326.0 92.986504 2485.0 92.995293 5671.0 102.428001 3204.0 136.932877 3211.0 146.960922 12355.0 153.376602 2319.0 155.016998 14809.0 157.990494 3393.0 164.419708 2563.0 164.927002 9004.0 170.028183 4445.0 171.011887 23574.0 174.955811 16910.0 242.942581 2914.0 249.814987 2617.0 254.986633 3102.0 273.0112 2789.0 285.162842 2757.0 300.970306 9904.0 301.119629 2686.0 304.98291 5787.0 340.97998 3734.0 343.135864 2886.0 354.977631 12279.0 469.12439 15335.0 504.978333 13478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118892 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=50-22-6 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118892 SCANS=16457 50.59547 199661.0 52.989262 218435.0 53.039261 393384.0 55.018391 436198.0 55.054878 799918.0 58.788052 221192.0 67.054909 2331167.0 69.034248 694962.0 69.070312 974426.0 69.079872 177003.0 79.054832 4389885.0 81.070457 3593941.0 83.049744 2832444.0 83.086029 193589.0 87.044167 997722.0 91.054718 3782040.0 93.070343 5028201.0 95.049698 319145.0 95.08596 4137141.0 97.065231 8917348.0 101.052818 211445.0 101.059914 1327292.0 105.070122 6188736.0 107.0495 861925.0 107.085777 5323661.0 109.065048 5254282.0 109.101471 466641.0 111.044434 314619.0 111.080513 208307.0 115.055069 283919.0 117.070236 1775188.0 118.584778 201420.0 119.085693 4764175.0 121.064949 15415365.0 121.101219 1335931.0 123.080544 6909299.0 128.062317 316842.0 129.069733 1608588.0 131.085846 3557517.0 133.064621 464793.0 133.101212 3882558.0 135.080551 2862762.0 135.116623 1076261.0 137.096085 456084.0 141.069656 418359.0 142.077271 932916.0 143.085434 3340606.0 145.064865 245031.0 145.101044 5045084.0 147.080475 1783746.0 147.11618 2609031.0 149.095795 1051032.0 155.085144 1563733.0 156.09343 1163063.0 157.100983 3747362.0 159.081161 609490.0 159.116806 2948454.0 161.096313 2104671.0 161.132553 441521.0 163.111771 3514861.0 167.085373 312986.0 169.101212 1834630.0 171.079971 273871.0 171.116562 3179495.0 173.096344 1419621.0 173.131897 885676.0 175.11203 1859593.0 177.126907 785798.0 179.085266 304188.0 181.100708 1145273.0 182.109711 294809.0 183.116318 1525556.0 185.132599 1038044.0 187.111038 1063347.0 187.147995 462136.0 189.126785 1288196.0 193.101486 395887.0 193.122177 921548.0 195.11647 1206775.0 197.132599 1303968.0 199.111588 273581.0 199.147919 279412.0 201.126984 859095.0 207.116287 352189.0 207.137558 230199.0 209.131897 817707.0 210.553558 382553.0 211.112213 319095.0 211.147659 884356.0 213.127106 466201.0 215.142944 285034.0 223.147827 775602.0 225.163498 819681.0 227.142639 399733.0 229.158203 1289012.0 233.155411 256716.0 235.146973 444365.0 237.165894 327379.0 241.157837 975400.0 245.1539 332120.0 247.145844 255049.0 251.179062 1072060.0 253.158813 1087894.0 253.192978 222765.0 263.179504 207246.0 265.159454 476718.0 265.194214 865686.0 267.173279 295815.0 269.189178 1429626.0 271.169739 314681.0 271.204926 382339.0 275.179718 457768.0 281.189453 778138.0 283.170197 632462.0 283.20578 1105688.0 293.189423 4301229.0 299.201111 325832.0 311.200073 6073291.0 327.464935 216870.0 329.210449 15055622.0 344.362793 212822.0 347.221039 47276200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118893 PEPMASS=381.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=50-22-6 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 INCHIAUX=OMFXVFTZEKFJBZ-HJTSIMOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118893 SCANS=16458 63.6171 16933.0 66.759804 20741.0 73.970932 29088.0 92.400757 31358.0 99.953911 19850.0 100.881477 16372.0 136.242493 22811.0 213.268738 22243.0 317.473053 19473.0 381.182587 27299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118894 PEPMASS=383.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25) INCHIAUX=UCESPARULGXJHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118894 SCANS=16459 61.391392 3254.0 65.038857 3272.0 67.054573 3968.0 69.248749 3558.0 69.370903 3766.0 69.829407 2953.0 74.023888 21551.0 75.044312 12685.0 85.547348 3283.0 91.054199 33805.0 103.053757 5690.0 107.04892 4869.0 108.056557 3598.0 115.054092 16107.0 117.057297 5705.0 117.069733 34947.0 117.078323 3331.0 118.065002 37657.0 121.064888 5032.0 123.080162 7175.0 130.065018 265611.0 134.035995 3413.0 135.043961 15221.0 136.051697 100122.0 137.058548 3677.0 142.06488 45844.0 143.07283 158333.0 144.080673 1917520.0 146.05983 68387.0 147.067581 15313.0 150.055176 11721.0 151.038788 22886.0 151.075027 14280.0 152.069763 4297.0 154.065079 117616.0 154.079407 4516.0 155.059631 4859.0 156.068253 3787.0 159.0914 18147.0 162.067642 7724.0 163.038834 13473.0 163.062057 6496.0 164.047562 6631.0 165.054565 27141.0 166.062317 512071.0 167.070236 30154.0 169.07547 26905.0 171.091568 151047.0 177.078735 7044.0 178.062729 62673.0 180.064713 6546.0 180.080383 7769.0 181.085785 721732.0 188.070877 12635.0 191.072128 15206.0 192.080185 18561.0 193.088913 4479.0 194.059402 17205.0 196.096695 70567.0 200.04985 3388.0 203.076202 3708.0 204.080307 143675.0 205.088013 21169.0 206.095993 60790.0 207.104797 5162.0 210.091843 5159.0 210.112564 7815.0 215.080917 34224.0 216.080566 6998.0 217.08844 31992.0 218.095535 54737.0 219.067398 48952.0 219.10405 4141.0 220.0755 125815.0 221.083206 13513.0 230.095413 4727.0 231.066986 13282.0 231.105453 3979.0 232.075287 224467.0 233.082932 52646.0 234.090958 239642.0 235.098434 51355.0 236.069809 7071.0 236.108047 45499.0 238.085861 4626.0 245.083649 6584.0 246.090988 29952.0 247.098679 991837.0 248.070038 243729.0 248.106232 150134.0 249.077698 17872.0 249.112579 6772.0 250.084076 24232.0 251.093002 23007.0 252.101196 40806.0 254.101196 47099.0 261.078156 6397.0 262.085693 278323.0 263.093597 540688.0 264.065338 18934.0 264.101074 149576.0 265.072998 23011.0 265.107452 3712.0 266.080841 16695.0 266.11676 34684.0 276.10144 38887.0 277.109161 275711.0 278.082489 45050.0 278.116699 657165.0 279.088837 24200.0 279.124756 80500.0 280.096161 265620.0 292.095032 3774.0 293.104523 22912.0 294.074951 5788.0 294.111847 163880.0 295.119141 28275.0 296.127716 221173.0 308.127472 71140.0 309.135223 248661.0 310.143036 1571512.0 311.137909 14115.0 322.143524 6914.0 339.167145 23582.0 348.902588 3947.0 383.15921 1193039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118895 PEPMASS=381.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25) INCHIAUX=UCESPARULGXJHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118895 SCANS=16460 51.326408 2285.0 56.533169 2699.0 59.01355 2921.0 72.008919 294042.0 77.458054 3073.0 92.050598 510934.0 116.050629 159868.0 123.008789 14292.0 123.044884 3256.0 124.017128 18154.0 128.57106 2611.0 136.040146 3624.0 136.225098 3124.0 138.032211 38252.0 139.0392 4211.0 141.046219 5942.0 142.066055 23385.0 151.040115 10033.0 153.056274 25774.0 154.053314 5094.0 156.06955 14529.0 167.061829 55336.0 168.069748 6394.0 169.077133 135348.0 198.053024 2997.0 205.845581 2533.0 217.077377 6479.0 220.07634 4017.0 233.236496 3127.0 234.056107 11000.0 237.079895 12625.0 246.055405 33210.0 247.063095 27307.0 247.088577 3130.0 248.07283 26373.0 248.097717 2999.0 249.0793 5486.0 250.051498 2772.0 250.087738 3520.0 252.062973 3982.0 252.090454 19607.0 259.064362 13210.0 260.070526 25050.0 262.051453 14031.0 262.085846 4920.0 263.058716 57108.0 264.066864 12508.0 265.074249 44693.0 273.070953 2733.0 274.084198 5513.0 275.057404 51575.0 275.083374 143573.0 276.0914 100179.0 277.098053 17626.0 278.082611 47051.0 280.096863 37226.0 289.064392 3160.0 289.098541 9987.0 290.075409 26519.0 290.108032 17259.0 291.078217 37663.0 291.114716 23962.0 292.086914 28564.0 293.106537 9897.0 305.093842 17073.0 305.130341 15049.0 307.108398 38463.0 308.130066 21869.0 320.129456 17912.0 335.14035 92464.0 337.156006 385122.0 381.145721 170475.0 381.201752 4948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118896 PEPMASS=405.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25) INCHIAUX=UCESPARULGXJHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118896 SCANS=16461 53.166061 2301.0 57.877029 2291.0 60.539249 3240.0 77.311943 2851.0 79.294441 2838.0 96.005562 20522.0 109.226418 2251.0 117.814949 2411.0 162.63884 2839.0 188.409622 2446.0 332.125092 288010.0 350.135468 5013.0 373.149567 3893.0 376.202393 2688.0 388.121124 2427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118897 PEPMASS=427.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C21H22N2O5/c1-26-16-10-18(28-3)17(27-2)9-13(16)20-19-12(8-15(23-20)21(24)25)11-6-4-5-7-14(11)22-19/h4-7,9-10,15,20,22-23H,8H2,1-3H3,(H,24,25) INCHIAUX=UCESPARULGXJHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118897 SCANS=16462 82.410606 2757.0 90.90609 3509.0 92.050873 9380.0 136.223816 3023.0 138.032471 2683.0 157.988174 2697.0 168.543701 2475.0 275.08551 3305.0 337.156891 3118.0 381.144165 5656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118898 PEPMASS=175.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118898 SCANS=16463 60.86153 3090.0 82.136887 3061.0 83.730453 2743.0 89.039581 13412.0 90.971161 18623.0 95.05024 4457.0 96.42318 3299.0 103.055077 6973.0 105.033913 5133.0 107.050056 5618.0 109.028893 6070.0 118.966072 1724113.0 119.049957 69180.0 123.0448 47066.0 123.909027 3050.0 130.042145 31858.0 131.050018 380310.0 133.029266 366379.0 133.953568 34005.0 146.960922 2969091.0 147.044785 242118.0 147.084579 3541.0 148.964127 5324.0 156.943848 17453.0 161.947754 20095.0 162.955643 3723.0 174.435379 3541.0 174.955811 184536.0 175.039703 4988532.0 190.950424 12251.0 231.507339 3239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118899 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118899 SCANS=16464 50.72958 2554.0 53.039131 15581.0 55.018269 37371.0 55.934841 38532.0 56.96534 6948.0 68.997437 121933.0 72.937424 11089.0 76.897087 2813.0 77.0392 4503.0 79.054489 256603.0 81.070107 96822.0 81.86676 2834.0 82.682632 3194.0 88.968369 10950.0 91.054253 105660.0 92.376831 2874.0 93.069946 157804.0 95.049141 12496.0 95.638977 2868.0 100.991577 3426.0 103.054108 257683.0 104.282928 3134.0 105.069817 1132437.0 107.049133 36731.0 107.95063 5660.0 115.0541 105536.0 121.064682 828648.0 128.950623 44411.0 131.048981 54679.0 132.057037 17961.0 133.053192 6197.0 133.064621 174974.0 134.036102 3482.0 135.043747 3886.0 135.94548 20739.0 136.210892 3256.0 137.023209 5280.0 145.508759 4787.0 146.961365 30349.0 148.051926 36813.0 149.012131 13229.0 149.05957 105213.0 153.936356 5023.0 153.955795 14356.0 154.514175 43255.0 176.046875 12589.0 176.446182 4109.0 177.054443 6481803.0 294.127167 2855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118900 PEPMASS=175.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118900 SCANS=16465 51.57024 99415.0 54.483101 95822.0 62.021389 101833.0 65.002998 119906.0 66.239182 120690.0 82.399696 126288.0 88.533379 108185.0 89.039528 202060.0 103.055458 106630.0 104.288101 112263.0 105.035042 140771.0 107.050346 198529.0 109.518791 102068.0 113.239937 105825.0 118.966019 779911.0 119.050423 2109855.0 121.700394 109878.0 123.045128 1084162.0 130.04248 587184.0 131.050354 8147456.0 133.029602 8660173.0 146.961151 1071063.0 147.045364 5354346.0 147.056412 148180.0 157.969635 154320.0 164.754364 122955.0 175.04039 91250112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118901 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118901 SCANS=16466 53.03907 334056.0 55.018318 510388.0 68.997627 877657.0 74.501266 98344.0 79.054604 1553945.0 81.070183 608794.0 91.054367 603782.0 93.069962 930813.0 103.054283 1723496.0 104.269249 83526.0 105.069931 6990389.0 107.049393 141756.0 115.054352 714285.0 118.637672 90897.0 121.064827 5130839.0 128.951233 89232.0 131.049118 316081.0 132.313309 82610.0 133.064804 1085725.0 148.05191 363801.0 149.060028 735275.0 154.514786 139600.0 157.945206 89752.0 177.054749 47834852.0 213.213318 121028.0 331.06189 84064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118902 PEPMASS=199.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118902 SCANS=16467 55.054569 7898.0 72.044662 11868.0 73.97995 2023.0 74.096748 107771.0 83.085663 4366.0 92.375641 2990.0 97.007698 3664.0 100.075706 26440.0 102.261513 2104.0 103.958038 2504.0 106.991737 5081.0 125.002281 13174.0 138.34024 2126.0 145.537766 2006.0 175.985031 9984.0 199.036102 37432.0 199.180038 34252.0 211.197601 3250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118903 PEPMASS=351.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methylumbelliferone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3 INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118903 SCANS=16468 51.481441 2561.0 58.92318 2222.0 66.750526 2581.0 68.513733 2123.0 104.300568 3233.0 105.575897 2098.0 108.805901 2200.0 175.040268 3935.0 208.485779 4182.0 208.509125 4741.0 214.925629 2560.0 268.354675 2451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118904 PEPMASS=363.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 1-phenylpyrrolo[2,1-c]piperazin-2-yl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCn3cccc3C2c2ccccc2)cc1OC INCHI=InChI=1S/C22H22N2O3/c1-26-19-11-10-17(15-20(19)27-2)22(25)24-14-13-23-12-6-9-18(23)21(24)16-7-4-3-5-8-16/h3-12,15,21H,13-14H2,1-2H3 INCHIAUX=NNYOTTJMSLOBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118904 SCANS=16469 50.832981 3533.0 51.023529 7500.0 51.56118 2680.0 53.039108 80058.0 55.018341 7691.0 55.054489 2977.0 57.06995 3332.0 58.28492 2637.0 65.039032 39510.0 66.046852 67548.0 66.731689 3492.0 67.054466 5696.0 67.465202 3095.0 68.025932 5046.0 68.994537 2517.0 68.997551 37544.0 69.033852 20761.0 77.034157 3117.0 77.038849 23339.0 78.046692 3771.0 79.01825 16632.0 79.054543 296281.0 81.033989 25360.0 81.065758 3812.0 81.070198 66111.0 82.041397 22172.0 83.049156 12897.0 85.028397 6573.0 91.054176 21612.0 92.025887 18169.0 94.041412 175546.0 95.013092 4391.0 95.049263 42916.0 96.044121 3536.0 97.02813 15667.0 98.036377 54579.0 105.033524 30420.0 105.044533 6924.0 105.621162 3186.0 107.013008 4482.0 107.049179 30097.0 108.056473 3161.0 109.028458 88708.0 109.064796 188701.0 110.035797 3637.0 111.007561 50203.0 111.044167 4540.0 113.060089 4436.0 116.802742 2951.0 120.044159 16352.0 121.028351 32125.0 122.036148 239777.0 122.046188 8055.0 123.044647 5549.0 125.059334 4337.0 126.031174 153073.0 126.041878 5748.0 129.353607 3328.0 135.044449 6408.0 137.023071 13946.0 137.059525 15888.0 141.054596 38050.0 148.052292 7506.0 149.023743 4850.0 149.059464 6016.0 150.068192 26821.0 154.025696 28139.0 155.070145 227839.0 156.080658 36098.0 157.940903 4137.0 164.071136 5807.0 164.50618 4485.0 165.054611 7033288.0 166.05867 5673.0 192.065292 52476.0 193.073181 21331.0 197.107437 6079.0 198.111206 3919.0 208.096756 337039.0 210.113708 4104.0 214.086105 31548.0 226.086914 6272.0 228.06575 4190.0 229.07222 13224.0 236.110947 3261.0 238.141373 3321.0 242.080887 77751.0 243.087708 15549.0 253.086594 3940.0 258.112305 207882.0 283.336945 3555.0 296.128235 18823.0 363.169769 429473.0 363.21283 21092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118905 PEPMASS=385.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 1-phenylpyrrolo[2,1-c]piperazin-2-yl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCn3cccc3C2c2ccccc2)cc1OC INCHI=InChI=1S/C22H22N2O3/c1-26-19-11-10-17(15-20(19)27-2)22(25)24-14-13-23-12-6-9-18(23)21(24)16-7-4-3-5-8-16/h3-12,15,21H,13-14H2,1-2H3 INCHIAUX=NNYOTTJMSLOBFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118905 SCANS=16470 82.388069 2335.0 95.123596 2498.0 104.272408 3733.0 131.938049 2225.0 137.17836 2486.0 142.066101 2145.0 161.985168 2327.0 165.054779 2764.0 179.74794 2416.0 193.461823 2747.0 346.987579 2495.0 350.547791 2412.0 385.151855 1198038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118906 PEPMASS=602.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=IFUYCTDUAFKKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118906 SCANS=16471 51.023529 4451.0 53.002682 5906.0 53.039211 10462.0 55.054741 87070.0 57.03392 4668.0 57.07037 52512.0 59.0499 5725.0 60.132912 4171.0 65.038963 29035.0 66.741112 4161.0 67.054626 280215.0 69.033882 42194.0 69.07029 253681.0 71.049423 5474.0 79.054558 203126.0 81.07019 845172.0 83.049454 253980.0 83.085823 145423.0 85.065117 10825.0 91.05442 255045.0 93.057343 25264.0 93.070023 506166.0 95.0494 88477.0 95.08567 1055030.0 97.064903 82182.0 97.10128 89500.0 99.080498 5462.0 103.054428 15871.0 105.069931 613945.0 106.06517 67255.0 107.049156 25439.0 107.085564 842026.0 108.080872 109782.0 109.064812 85875.0 109.101227 484498.0 111.080544 42024.0 111.116768 10950.0 115.054619 6560.0 117.069946 46667.0 118.077942 5742.0 119.085571 1122184.0 120.080467 8758.0 121.064903 63411.0 121.101181 741912.0 123.080566 75533.0 123.116798 307409.0 124.051773 4434.0 125.095879 16670.0 129.070236 20657.0 130.076202 4946.0 131.075241 9359.0 131.085602 183802.0 132.080872 9844.0 133.064743 26752.0 133.101196 809215.0 134.060059 200860.0 135.080383 166909.0 135.116791 503789.0 136.075607 15572.0 137.096268 44442.0 137.132462 83028.0 139.112 42645.0 142.077698 22100.0 143.085495 87724.0 144.093323 10124.0 145.10112 243216.0 146.108994 25673.0 147.080963 77170.0 147.116745 510346.0 149.096054 351160.0 149.132339 92430.0 151.112518 7719.0 153.127579 7748.0 155.085739 28026.0 156.093872 18561.0 157.101151 178370.0 158.108826 34409.0 159.080246 31058.0 159.116714 213227.0 160.124817 22256.0 161.096161 156880.0 161.132324 216317.0 163.111664 71245.0 163.148117 28261.0 165.127579 5529.0 169.100647 41021.0 170.109161 8386.0 171.116806 130467.0 172.124664 8626.0 173.09581 36601.0 173.132416 312235.0 174.138596 9664.0 175.112061 108929.0 175.148087 602827.0 176.107361 27533.0 177.127213 19297.0 177.163544 52384.0 181.100388 9812.0 182.108994 10453.0 183.117126 59832.0 184.125 23732.0 185.132462 63554.0 186.140472 9588.0 187.11142 35446.0 187.147797 103735.0 189.130325 78161.0 189.163666 904742.0 191.143158 21571.0 191.179169 94417.0 195.117142 8359.0 196.124512 7362.0 197.132584 60650.0 198.139587 7020.0 199.148132 156111.0 201.12796 32630.0 201.16304 61974.0 203.143616 21879.0 203.17868 15408.0 209.132019 18929.0 210.138901 5446.0 211.147903 55087.0 213.128616 5209.0 213.163406 54587.0 215.143356 70121.0 215.177551 32937.0 216.13916 6320.0 217.158585 329916.0 219.175232 9562.0 223.148376 23237.0 224.154327 4187.0 225.16391 25434.0 227.141708 5712.0 227.180695 35664.0 229.159836 30456.0 229.194626 22486.0 230.154831 36876.0 231.174545 22991.0 235.170105 5387.0 237.1642 17378.0 238.172195 8214.0 239.17897 24028.0 241.155579 5338.0 241.195236 21200.0 242.154175 6666.0 243.17688 6470.0 243.209915 10778.0 245.19014 8982.0 249.185684 5172.0 251.178162 6503.0 253.194794 55601.0 255.210297 6033.0 257.188721 31206.0 258.185638 24839.0 258.213837 5435.0 265.193909 8530.0 267.210693 18429.0 271.205627 53021.0 277.17865 44466.0 281.224091 5624.0 285.220337 7038.0 305.223022 4964.0 310.217194 9017.0 324.231293 218106.0 326.248169 24447.0 342.243286 26402.0 352.227905 19022.0 368.260559 4443.0 389.322235 37135.0 403.44278 5859.0 406.27298 7070.0 407.331116 130288.0 467.351776 354454.0 524.390991 31066.0 542.398193 75603.0 560.4104 4646.0 602.420044 5057762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118907 PEPMASS=1203.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=IFUYCTDUAFKKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118907 SCANS=16472 83.049377 890023.0 83.085777 588392.0 91.054352 1647679.0 93.057358 173477.0 93.07 2291864.0 95.049362 426593.0 95.085632 5250723.0 97.064796 407720.0 97.101227 458460.0 103.054176 105282.0 105.069901 3241500.0 106.041237 51151.0 106.065063 231636.0 106.077957 20206.0 107.049004 137155.0 107.085503 4175386.0 108.080772 581553.0 109.064758 390240.0 109.101173 2548374.0 111.080429 201608.0 111.116997 86222.0 115.054314 100516.0 116.061813 17633.0 117.06974 297968.0 119.049057 58555.0 119.085518 6299047.0 120.080742 14877.0 120.092949 23025.0 121.064743 352426.0 121.101143 4050035.0 123.080368 405464.0 123.116676 1583448.0 124.052094 22256.0 125.0961 127046.0 128.061752 97792.0 129.06958 157284.0 130.077682 31442.0 131.08548 932199.0 132.080734 87019.0 132.092148 16313.0 133.065186 131069.0 133.101135 4648199.0 134.059891 979569.0 134.097092 15822.0 135.080368 843444.0 135.116714 3262275.0 136.075638 63606.0 137.096085 234080.0 137.132385 629563.0 139.075531 13380.0 139.111862 233068.0 141.070145 68243.0 142.077744 134601.0 143.08548 486227.0 144.093307 87797.0 145.064957 20875.0 145.101074 1389405.0 146.072388 25233.0 146.108902 130555.0 147.080521 397304.0 147.116714 3027814.0 148.088104 19448.0 149.096024 1709822.0 149.132278 708209.0 151.111938 128204.0 151.1483 18467.0 153.126892 70440.0 155.085693 125791.0 156.093506 120040.0 157.101044 1018793.0 158.095871 15665.0 158.108994 111734.0 159.080429 145662.0 159.11673 1241382.0 160.111664 20221.0 160.124908 138183.0 161.096115 1044803.0 161.132309 1430233.0 162.104309 14781.0 163.111603 354290.0 163.14772 241447.0 165.127197 71847.0 167.084671 21303.0 169.100937 230752.0 170.109207 32908.0 171.116714 784179.0 172.124435 50785.0 173.096695 235359.0 173.132401 2000927.0 174.090118 19069.0 174.139893 64472.0 175.111893 798503.0 175.14801 3593943.0 176.107117 170668.0 177.126999 165178.0 177.163818 482216.0 181.101227 60380.0 182.108963 51629.0 183.116898 258898.0 184.124481 122980.0 185.095062 22387.0 185.132401 379330.0 186.103928 15367.0 186.140305 34273.0 187.111877 157473.0 187.147873 744921.0 189.12735 427871.0 189.163589 7340215.0 191.145065 133124.0 191.179123 905049.0 193.159195 20075.0 195.116943 77183.0 196.124222 61874.0 197.132156 459697.0 198.141525 20644.0 199.11348 52796.0 199.147964 1256031.0 200.120178 28827.0 201.128082 219125.0 201.163315 505458.0 203.143341 192567.0 203.177979 113135.0 207.174255 65914.0 209.133347 103963.0 210.140244 31801.0 211.148071 375261.0 212.15799 14623.0 213.128647 39427.0 213.163712 341179.0 215.142914 559770.0 215.178497 201229.0 216.138809 81130.0 217.158585 1833165.0 217.196121 47294.0 219.174438 78417.0 221.133057 16418.0 223.148071 121681.0 225.164078 191287.0 227.141785 61626.0 227.179626 270077.0 229.15834 179684.0 229.195129 145376.0 230.153763 307685.0 231.17543 137584.0 233.189194 15867.0 235.146286 16213.0 235.170029 111321.0 237.163681 86731.0 238.17215 21954.0 239.178818 141975.0 241.158707 60861.0 241.194977 156150.0 242.154358 68471.0 243.175125 70606.0 243.210602 181536.0 244.169601 75225.0 245.189575 104720.0 249.164612 23488.0 251.17897 62014.0 252.186661 18214.0 253.194595 409795.0 254.203629 16329.0 255.174377 77951.0 255.207901 116381.0 256.169098 26755.0 257.190186 177467.0 258.184753 168755.0 259.205688 54442.0 263.179749 26508.0 265.194733 89006.0 267.180237 23121.0 267.20929 194878.0 269.189789 53602.0 269.225616 30342.0 270.184662 60253.0 271.205444 597403.0 273.219635 19871.0 277.17804 198533.0 279.211731 30072.0 281.227325 58847.0 283.204803 70799.0 283.240692 14354.0 285.221558 119455.0 291.211365 23086.0 293.226898 61689.0 296.201691 67671.0 305.227905 17575.0 307.240204 20423.0 310.215881 28992.0 313.255096 13734.0 319.241364 57713.0 324.231232 527775.0 326.246368 86791.0 331.235748 13943.0 333.258362 52094.0 351.266479 22986.0 352.22644 18033.0 359.275391 14425.0 366.240936 20192.0 389.317535 172512.0 406.273163 70117.0 407.331818 251531.0 418.273102 15093.0 449.342865 29002.0 467.35199 531703.0 524.392334 43548.0 542.39856 1236700.0 598.612061 27083.0 602.419983 42777120.0 603.423889 67427.0 606.262024 24443.0 643.447632 287622.0 647.481812 28895.0 675.505554 18126.0 1203.828125 21268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118908 PEPMASS=600.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=IFUYCTDUAFKKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118908 SCANS=16473 90.933441 29600.0 92.388657 4944.0 104.293472 3989.0 106.066238 2476111.0 110.746468 3843.0 132.045914 5214.0 146.923096 5623.0 150.056061 7813.0 151.215286 3821.0 174.092865 5005.0 188.108093 100199.0 192.928635 6380.0 202.392212 4536.0 204.636795 4791.0 206.145187 3564.0 213.598755 5225.0 260.915588 7412.0 266.988037 4170.0 328.90387 9005.0 375.269867 7216.0 391.300598 370354.0 392.251282 4366.0 395.258209 6606.0 396.88739 15010.0 405.315613 90989.0 407.331848 21694.0 435.288879 16681.0 451.321442 484109.0 465.337311 125180.0 467.353943 5164.0 510.338745 39354.0 522.371704 16651.0 524.352783 22051.0 540.384644 2040695.0 558.391846 6113.0 568.343018 5477.0 570.362183 38264.0 582.393311 23092.0 584.374146 48471.0 600.406311 9299468.0 1153.652466 5039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118909 PEPMASS=646.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-12-10-11-13-28(24)40-33(43)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,27,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=IFUYCTDUAFKKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118909 SCANS=16474 59.013371 16593.0 92.383713 3382.0 102.956833 6374.0 106.066147 124805.0 110.132347 2673.0 112.985283 5789.0 116.55085 2641.0 154.317093 2999.0 238.835907 24897.0 266.991486 3545.0 306.82547 11168.0 344.088196 3242.0 391.299377 6783.0 405.324341 3473.0 451.324768 10767.0 540.383606 24441.0 600.40625 342873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118910 PEPMASS=450.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C21H24BrNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=GWPFFRCJJVYBJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118910 SCANS=16475 66.750153 4740.0 75.277893 3805.0 88.370117 4587.0 96.859993 3978.0 106.065063 19403.0 112.330856 3917.0 117.057373 8439.0 122.060257 5108.0 130.064713 4690.0 131.232437 4592.0 132.043808 3976.0 132.0802 9042.0 134.059509 17265.0 134.096085 8786.0 142.06398 4046.0 144.079636 6751.0 150.05423 33632.0 160.075485 729175.0 161.08403 21290.0 162.091064 147786.0 176.070175 5920.0 178.049728 102068.0 178.085724 9339.0 188.070297 1046749.0 205.316376 19739.0 206.080887 11753243.0 206.849594 19033.0 211.072433 6843.0 228.948151 8962.0 239.09404 14664.0 240.100876 18494.0 248.127609 4044481.0 250.086227 15491.0 251.092865 6178.0 267.056244 5765.0 267.087982 22352.0 268.096466 30267.0 278.080719 6196.0 280.098785 5296.0 294.111816 17916.0 295.081482 27203.0 296.090668 67417.0 310.106781 9285.0 320.982819 6169.0 330.0112 7962.0 346.007812 31322.0 358.0065 30107.0 359.982941 14864.0 371.931091 4293.0 374.001862 15107.0 375.007294 25572.0 390.033295 117480.0 408.02536 9268.0 450.071899 5701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118911 PEPMASS=448.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C21H24BrNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=GWPFFRCJJVYBJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118911 SCANS=16476 78.918694 2080015.0 92.39798 3858.0 99.158653 3054.0 104.309807 3037.0 106.471901 3178.0 118.6819 2850.0 119.797234 2770.0 120.788116 3226.0 130.066132 4500.0 146.061234 6715.0 148.040268 18696.0 158.061035 56111.0 160.076645 67941.0 162.056503 15898.0 174.05574 14095.0 175.805832 3256.0 176.108795 4221.0 185.932037 606260.0 186.056076 4421.0 191.060089 3832.0 200.955536 154904.0 203.059082 13620.0 204.066742 11634.0 235.047409 15876.0 238.049698 5251.0 246.113358 122649.0 247.436386 2941.0 265.076111 4715.0 293.068665 3067.0 388.01886 7026.0 448.076294 904364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118912 PEPMASS=472.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C21H24BrNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=GWPFFRCJJVYBJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118912 SCANS=16477 50.784389 2598.0 61.799881 2831.0 74.934258 2709.0 77.365662 3001.0 82.405701 3533.0 87.182732 3332.0 92.386078 4834.0 104.296021 3700.0 134.159363 2662.0 157.991699 3210.0 162.091324 5412.0 184.0728 18835.0 206.079834 3056.0 212.180588 3166.0 228.063004 49179.0 250.756393 3146.0 257.564575 3017.0 309.2117 2919.0 355.178223 3056.0 430.025391 209784.0 440.807465 3244.0 471.052063 4093.0 472.072266 2765734.0 490.085114 20873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118913 PEPMASS=494.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C21H24BrNO5/c1-10(2)28-21(26)17-11(3)23-14-6-5-7-15(24)19(14)18(17)12-8-13(22)20(25)16(9-12)27-4/h8-10,18,23,25H,5-7H2,1-4H3 INCHIAUX=GWPFFRCJJVYBJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118913 SCANS=16478 69.651207 2706.0 78.918587 88737.0 82.364212 2510.0 92.387413 3814.0 96.726158 2692.0 128.703796 2624.0 140.493912 2770.0 152.968521 2630.0 185.932022 33946.0 208.200424 8360.0 208.223572 5768.0 233.767715 2605.0 246.114075 5468.0 291.756805 2837.0 412.798431 2684.0 448.075745 77746.0 706.603577 2578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118914 PEPMASS=276.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,5-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cc(Cl)ccc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-10(15)6-14-11(16)8-5-7(12)3-4-9(8)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=JDSIJRBVXPRIHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118914 SCANS=16479 50.571659 2693.0 58.960911 20093.0 62.963699 22844.0 70.619377 2781.0 84.984154 179102.0 84.990067 6054.0 86.963562 2907.0 88.978912 5847.0 92.371193 3359.0 99.987 5432.0 107.599747 2727.0 108.984016 13988.0 112.978592 21923.0 120.960487 75206.0 126.994324 16461.0 128.00206 24503.0 135.944168 2719.0 136.206253 3140.0 144.960297 22132.0 162.971008 14204.0 172.955231 3704962.0 185.986542 30512.0 190.96582 51928.0 197.888718 3886.0 201.981842 443684.0 211.982788 3988.0 212.878036 2840.0 219.992905 22182.0 229.976669 479867.0 243.007812 3978.0 247.710083 2742.0 258.00769 34592.0 276.018707 58507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118915 PEPMASS=298.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,5-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cc(Cl)ccc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-10(15)6-14-11(16)8-5-7(12)3-4-9(8)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=JDSIJRBVXPRIHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118915 SCANS=16480 52.79845 1816.0 56.07666 2155.0 77.454742 2008.0 77.795593 2021.0 106.699928 2497.0 136.192413 2681.0 162.45311 2272.0 172.955154 3614.0 174.012299 3105.0 185.373825 2549.0 220.851639 2319.0 222.917038 2891.0 250.970749 2253.0 269.907654 2208.0 298.000153 299537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118916 PEPMASS=467.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-azabicyclo[4.4.0]dec-2-yl)methyl 5,7-diphenyl-8-hydropyrazolo[1,5-a]pyrimid ine-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 INCHI=InChI=1S/C29H30N4O2/c34-29(35-20-23-14-9-17-32-16-8-7-15-26(23)32)25-19-28-30-24(21-10-3-1-4-11-21)18-27(33(28)31-25)22-12-5-2-6-13-22/h1-6,10-13,18-19,23,26H,7-9,14-17,20H2 INCHIAUX=HXNGFYZLCLPCNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118916 SCANS=16481 53.682621 3451.0 55.0546 26609.0 56.049889 71416.0 58.065571 228865.0 60.529968 4719.0 61.147011 3463.0 67.054588 122552.0 67.058548 4500.0 68.049667 7370.0 69.057709 4008.0 69.070213 78830.0 70.060928 5629.0 70.065407 144968.0 72.080917 3753.0 75.210007 3897.0 79.054413 66433.0 80.049332 4114.0 81.070084 65979.0 82.065353 49617.0 82.386864 3840.0 83.073242 16568.0 84.080971 370082.0 91.054008 17210.0 93.069809 57000.0 95.08535 8244.0 96.080803 173246.0 97.08902 30671.0 98.096428 1294799.0 105.070267 4221.0 107.085136 30348.0 109.088707 6655.0 109.101044 28514.0 110.096397 175808.0 111.103737 15301.0 122.096359 26023.0 123.104012 6237.0 124.111977 412463.0 134.881073 3080.0 136.111862 30667.0 137.119781 59570.0 140.049484 17641.0 150.127441 62922.0 151.658707 4588.0 152.143219 5586935.0 152.630463 3574.0 163.122681 4040.0 167.061646 4345.0 204.079483 7929.0 243.090775 13817.0 270.102722 29941.0 316.107513 115221.0 467.243256 3607593.0 469.875305 5273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118917 PEPMASS=489.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-azabicyclo[4.4.0]dec-2-yl)methyl 5,7-diphenyl-8-hydropyrazolo[1,5-a]pyrimid ine-2-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 INCHI=InChI=1S/C29H30N4O2/c34-29(35-20-23-14-9-17-32-16-8-7-15-26(23)32)25-19-28-30-24(21-10-3-1-4-11-21)18-27(33(28)31-25)22-12-5-2-6-13-22/h1-6,10-13,18-19,23,26H,7-9,14-17,20H2 INCHIAUX=HXNGFYZLCLPCNU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118917 SCANS=16482 58.065571 13967.0 70.065567 5158.0 82.380608 3065.0 84.080994 17491.0 98.096458 60218.0 104.26236 2881.0 110.096359 5194.0 110.431908 3006.0 124.112198 14104.0 152.143341 1728597.0 152.564301 2797.0 254.333221 2685.0 285.224792 2884.0 338.089142 4081.0 489.225739 122882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118918 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-25(15-9-5-3-6-10-15)17(27)13-29-21-24-18-19(22-14-23-20(18)28)26(21)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,22,23,28) INCHIAUX=RBVLOKYUDKSWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118918 SCANS=16483 54.227379 2893.0 79.054268 15253.0 91.054237 47267.0 93.057564 7486.0 104.04998 4546.0 104.271393 3366.0 106.064774 57745.0 109.553223 3074.0 116.049591 7246.0 117.057381 6101.0 120.080788 4388.0 131.060516 17397.0 132.080612 5706.0 134.05983 24076.0 134.096268 75222.0 136.021805 5091.0 143.060043 22685.0 144.044159 24511.0 145.052124 14801.0 148.021255 190312.0 150.037186 18784.0 155.060242 21114.0 158.071091 45184.0 160.021805 6245.0 160.075851 34930.0 161.01619 25906.0 161.046661 7125.0 162.09079 18183.0 170.071045 28227.0 171.054138 5043.0 171.079269 17582.0 175.032272 204118.0 176.016235 169131.0 176.030014 4664.0 179.027145 78449.0 185.016861 5900.0 188.027817 42373.0 197.059097 7766.0 198.065918 770848.0 199.073624 116103.0 202.042969 157589.0 203.02713 37403.0 213.076874 19307.0 214.042831 7869.0 216.022369 445071.0 223.0616 17588.0 224.069031 70603.0 225.076385 7287.0 230.037888 3081830.0 232.05397 6648.0 239.038376 33224.0 243.033157 237303.0 245.04866 3393.0 248.048019 126966.0 256.041351 4834.0 257.048615 2157558.0 285.043427 3867390.0 406.132324 150693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118919 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-25(15-9-5-3-6-10-15)17(27)13-29-21-24-18-19(22-14-23-20(18)28)26(21)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,22,23,28) INCHIAUX=RBVLOKYUDKSWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118919 SCANS=16484 50.831749 2694.0 57.975189 202267.0 65.014076 181654.0 65.998154 97965.0 68.013733 21023.0 69.009003 3102.0 81.577103 3046.0 92.025253 127942.0 93.009422 18064.0 98.878441 2964.0 104.291191 3935.0 117.046143 3139.0 135.031219 3563.0 136.21315 3626.0 141.045929 1188433.0 142.040939 47312.0 168.056717 25898.0 179.003754 4354.0 180.057022 11566.0 183.043854 184262.0 183.062622 6206.0 183.601486 3095.0 184.051392 70100.0 199.280884 3261.0 209.046631 14501.0 211.062698 761510.0 212.028671 5307.0 214.008011 91392.0 222.054932 107034.0 223.062912 18804.0 227.058899 3416.0 241.019058 993130.0 242.026917 1333000.0 250.049667 41657.0 255.003983 6077.0 255.034698 240079.0 283.029663 726794.0 333.082428 12053.0 361.11264 13017.0 404.118652 239207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118920 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-ethyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-25(15-9-5-3-6-10-15)17(27)13-29-21-24-18-19(22-14-23-20(18)28)26(21)16-11-7-4-8-12-16/h3-12,14H,2,13H2,1H3,(H,22,23,28) INCHIAUX=RBVLOKYUDKSWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118920 SCANS=16485 71.0495 2791.0 85.115173 2976.0 91.054031 6608.0 92.623512 3007.0 106.064827 6349.0 120.08078 30990.0 134.060669 3595.0 134.096161 18034.0 162.091263 24626.0 178.968842 2858.0 210.351151 2936.0 235.058105 6082.0 265.015045 230993.0 266.022949 80679.0 267.031036 4429.0 279.030212 7035.0 307.023438 32378.0 307.085388 6845.0 315.848541 3302.0 346.030304 2996.0 428.114502 4266386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118921 PEPMASS=315.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc(N=C(C)O)cc2)c1 INCHI=InChI=1S/C17H18N2O4/c1-11(20)18-13-4-6-14(7-5-13)19-17(21)12-8-15(22-2)10-16(9-12)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21) INCHIAUX=YYTXSLFWIFLNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118921 SCANS=16486 51.02354 5781.0 53.039028 66343.0 55.0546 3547.0 62.16613 2765.0 65.038803 13220.0 66.046951 4006.0 67.054657 3197.0 68.025887 26638.0 77.038933 14948.0 79.018059 27275.0 79.054459 78197.0 81.033768 19724.0 81.07003 20027.0 83.049133 3939.0 90.105873 2753.0 92.025818 28034.0 92.049568 11290.0 93.033638 6562.0 93.057281 6250.0 94.041222 51488.0 95.049004 46811.0 96.057037 6576.0 105.033073 12029.0 105.044563 6365.0 107.01255 19925.0 107.060249 663205.0 108.056801 27558.0 109.064781 114864.0 111.043877 6798.0 122.036049 622444.0 123.043716 3601.0 124.051758 446867.0 125.059532 167700.0 135.043365 7128.0 135.046265 6333.0 135.055084 257895.0 137.059662 48621.0 139.075165 400365.0 141.054382 12750.0 149.070709 59271.0 151.039169 44643.0 155.070038 1553961.0 165.054428 1910170.0 177.065567 201953.0 178.085709 23803.0 209.702667 4786.0 256.095703 3549.0 273.123322 20584.0 283.106201 16906.0 297.123138 20624.0 300.110382 4506.0 315.133118 2412331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118922 PEPMASS=337.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc(N=C(C)O)cc2)c1 INCHI=InChI=1S/C17H18N2O4/c1-11(20)18-13-4-6-14(7-5-13)19-17(21)12-8-15(22-2)10-16(9-12)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21) INCHIAUX=YYTXSLFWIFLNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118922 SCANS=16487 55.448528 2364.0 55.46656 2564.0 58.05658 2602.0 78.960548 2368.0 84.959686 5610.0 133.491608 2693.0 134.484665 2360.0 141.496887 2442.0 162.035492 2404.0 185.434036 2836.0 265.919403 3367.0 322.09256 2971.0 337.115051 2132625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118923 PEPMASS=313.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc(N=C(C)O)cc2)c1 INCHI=InChI=1S/C17H18N2O4/c1-11(20)18-13-4-6-14(7-5-13)19-17(21)12-8-15(22-2)10-16(9-12)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21) INCHIAUX=YYTXSLFWIFLNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118923 SCANS=16488 53.453331 2093.0 64.59903 2224.0 67.018204 4537.0 68.997543 2437.0 80.156708 2707.0 95.013603 143556.0 96.992203 12294.0 111.007423 3126.0 123.008476 19878.0 123.044273 12582.0 132.04361 3291.0 133.040436 110442.0 137.059921 9813.0 138.031982 32411.0 139.003403 3058.0 144.719238 2467.0 159.019119 11958.0 167.192307 2852.0 175.050827 244323.0 185.407455 2694.0 225.043213 3199.0 240.064453 3693.0 253.061737 3623.0 255.076248 14100.0 256.084991 11042.0 267.039215 5694.0 268.048615 55773.0 270.100525 11559.0 271.108765 5149.0 283.072113 928937.0 297.088196 15036.0 298.095306 88418.0 313.119171 945718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118924 PEPMASS=349.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)Nc2ccc(N=C(C)O)cc2)c1 INCHI=InChI=1S/C17H18N2O4/c1-11(20)18-13-4-6-14(7-5-13)19-17(21)12-8-15(22-2)10-16(9-12)23-3/h4-10H,1-3H3,(H,18,20)(H,19,21) INCHIAUX=YYTXSLFWIFLNDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118924 SCANS=16489 58.347771 2746.0 92.399879 2675.0 95.013977 2063.0 104.919823 2121.0 136.242783 2456.0 149.736893 2495.0 175.052628 2262.0 197.992035 22312.0 213.015457 27779.0 270.728821 2943.0 283.072723 11825.0 313.119293 18402.0 313.157623 2287.0 348.989777 2442.0 349.934845 2406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118925 PEPMASS=349.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bio2_000264 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1 INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-12-9-16-17(7-11-5-3-4-6-15(11)21-16)22(12)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=OSVOWNIXMSYPLB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118925 SCANS=16490 53.589088 3664.0 57.033939 206799.0 60.583069 2797.0 60.64637 3763.0 63.701988 3453.0 67.054459 5903.0 73.199516 3396.0 94.607933 3332.0 95.049072 6051.0 104.279556 3561.0 109.064743 5922.0 123.043259 5828.0 137.059433 4110.0 140.049515 4261.0 143.072342 16606.0 156.079636 4327.0 166.065048 16004.0 167.073395 7256.0 168.067947 467206.0 169.075638 112827.0 178.064484 4028.0 180.081528 28926.0 180.095749 4205.0 181.075668 223270.0 181.093521 7373.0 182.083893 44464.0 183.09137 26744.0 185.071304 4789.0 185.372345 3989.0 191.073593 8284.0 192.081528 6960.0 193.074173 7469.0 194.081207 17561.0 194.099609 35809.0 195.091827 17882.0 196.07515 3823.0 204.08046 116115.0 205.074509 138823.0 206.08136 85771.0 206.096878 147104.0 207.090317 40886.0 208.062897 59103.0 209.070633 22257.0 209.107346 18907.0 212.05809 5587.0 217.088547 22493.0 218.080246 50678.0 219.091217 683361.0 220.099075 1001247.0 221.106979 548563.0 222.077362 35887.0 223.122269 5909.0 230.095581 8247.0 231.090897 45447.0 232.074768 13523.0 232.111526 39603.0 233.071426 14738.0 233.106796 44273.0 234.074921 10297.0 234.115387 28004.0 234.131424 11769.0 235.086304 125885.0 235.122604 15252.0 236.094177 23089.0 242.096008 17109.0 243.092453 17541.0 244.096466 49798.0 245.074478 4509.0 245.107162 28669.0 246.078323 408090.0 246.112869 24789.0 247.086044 310008.0 247.121674 41768.0 248.093872 1132960.0 249.101852 1073679.0 249.136246 83698.0 249.163452 8243.0 250.073151 181279.0 251.117081 7036.0 257.106354 7547.0 258.114929 12895.0 259.094666 5827.0 259.122314 174508.0 260.106567 35458.0 261.069733 5989.0 261.102112 66556.0 261.138306 51780.0 262.10907 91745.0 263.081421 142922.0 263.116791 22765.0 264.089294 13397.0 266.068268 22842.0 272.094116 66072.0 274.072937 65155.0 275.081207 109059.0 275.117584 168412.0 276.055725 8871.0 276.089264 43274.0 276.125763 14256.0 277.097351 37120.0 277.132477 353036.0 278.069305 6722.0 280.083649 112143.0 285.101868 18271.0 287.11734 84945.0 289.096008 52354.0 290.105347 38705.0 291.078339 65951.0 291.11322 56375.0 292.083618 55028.0 292.119934 16467.0 293.092987 7279.0 293.128601 8092.0 303.111786 137734.0 304.093903 4478.0 305.127869 1772458.0 316.085876 6220.0 317.099091 8471.0 319.076996 34608.0 320.078491 134752.0 321.08493 4569.0 331.108124 14417.0 333.094604 72855.0 334.099213 5472.0 349.117615 5566161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118926 PEPMASS=347.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bio2_000264 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1 INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-12-9-16-17(7-11-5-3-4-6-15(11)21-16)22(12)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=OSVOWNIXMSYPLB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118926 SCANS=16491 50.218979 2466.0 54.440922 2375.0 55.01825 2227.0 57.946239 2026.0 63.492592 2280.0 66.681137 2563.0 73.713928 2183.0 80.697937 2178.0 82.403099 2552.0 86.404419 2391.0 104.258141 2188.0 108.021599 9359.0 117.148453 2286.0 121.029747 5199.0 123.045502 28820.0 143.908646 2261.0 159.538788 2361.0 167.061295 42536.0 190.914047 2842.0 204.070404 3060.0 207.05751 2561.0 214.070251 2370.0 219.092117 19412.0 230.084717 15798.0 243.091934 11127.0 245.072021 10586.0 246.078583 14486.0 247.088074 28722.0 257.107025 4031.0 259.088928 4545.0 259.123962 17284.0 260.260986 2358.0 273.06662 4590.0 287.081787 3887.0 288.090179 66986.0 288.124542 3454.0 290.888031 4279.0 303.113708 504651.0 347.104034 3098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118927 PEPMASS=371.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bio2_000264 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)-c2cc3ccccc3nc2C1 INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-12-9-16-17(7-11-5-3-4-6-15(11)21-16)22(12)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1 INCHIAUX=OSVOWNIXMSYPLB-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118927 SCANS=16492 63.045761 2003.0 63.444962 2125.0 66.291786 2269.0 110.378929 2404.0 220.075836 2347.0 303.112122 2707.0 327.109406 66197.0 331.243103 2926.0 370.88092 4145.0 371.100372 30785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118928 PEPMASS=319.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-chlorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 INCHI=InChI=1S/C21H15ClO/c22-20-8-4-5-16(15-20)9-14-21(23)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-15H/b14-9+ INCHIAUX=YHFXVZDDZVJFAN-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118928 SCANS=16493 50.015789 73083.0 51.023628 84807.0 55.018391 13032.0 57.280781 10626.0 63.02372 15104.0 73.957428 12176.0 75.022926 120457.0 77.038902 243282.0 81.033768 15154.0 82.402229 14038.0 91.05439 186444.0 95.049408 61814.0 95.059288 12684.0 100.488312 12510.0 101.038292 120406.0 102.046509 6295680.0 105.03344 20715.0 111.000107 15959.0 113.015373 271556.0 119.049133 145521.0 125.015182 28783.0 129.04483 329193.0 129.069687 19469.0 135.111649 11921.0 135.83844 13016.0 136.007263 13230.0 137.015411 22098780.0 137.431503 14131.0 138.994629 60637.0 141.010147 169858.0 152.062271 531028.0 153.069946 1464851.0 154.077194 13035.0 155.025726 25229.0 155.085175 26418.0 165.010315 23200840.0 165.069992 252246.0 167.086029 19577.0 169.064224 24565.0 171.080704 100673.0 178.042068 225745.0 178.077713 461884.0 179.085678 537246.0 181.064499 1988556.0 207.080551 862826.0 214.383362 13760.0 239.085876 19319.0 240.09317 23917.0 241.101486 86761.0 242.109833 26483.0 254.108047 16666.0 255.116867 76372.0 261.955933 13828.0 265.101105 308610.0 266.108887 176914.0 269.09552 77797.0 275.062469 65174.0 283.111206 60793.0 284.119507 63632.0 291.093384 17427.0 301.077545 402162.0 304.064301 71505.0 308.808319 12592.0 319.088165 19352670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118929 PEPMASS=319.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-chlorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1 INCHI=InChI=1S/C21H15ClO/c22-20-8-4-5-16(15-20)9-14-21(23)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-15H/b14-9+ INCHIAUX=YHFXVZDDZVJFAN-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118929 SCANS=16494 51.023472 3508.0 51.275211 2629.0 53.03928 4519.0 57.0704 3177.0 67.472229 2407.0 70.930748 2206.0 71.086403 2563.0 73.960541 2862.0 77.0392 3501.0 77.834557 2321.0 83.588516 2695.0 89.059647 2793.0 92.387161 2787.0 102.046349 204154.0 113.015053 3178.0 129.04483 9762.0 137.015213 718391.0 140.853699 2314.0 141.009689 3465.0 151.096481 3285.0 152.062027 11016.0 153.069885 49619.0 158.658875 2407.0 165.010071 756435.0 178.041992 23915.0 178.077835 14241.0 179.086044 14690.0 181.06424 52061.0 207.080536 28033.0 265.101501 13593.0 266.109436 6243.0 301.077271 11418.0 306.14502 3039.0 319.087921 611248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118930 PEPMASS=362.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-thienyl-N-[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2n[nH]c(=NC(=O)c3cccs3)o2)cc(OC)c1OC INCHI=InChI=1S/C16H15N3O5S/c1-21-10-7-9(8-11(22-2)13(10)23-3)15-18-19-16(24-15)17-14(20)12-5-4-6-25-12/h4-8H,1-3H3,(H,17,19,20) INCHIAUX=PZXUJTOKHCSNBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118930 SCANS=16495 50.015701 20906.0 51.02364 31886.0 53.039101 111592.0 54.23629 22311.0 55.018398 106015.0 57.987839 35480.0 61.281231 26562.0 62.708389 24061.0 65.039124 201489.0 66.046677 53702.0 67.018288 25547.0 67.054657 55947.0 68.97963 25328.0 68.997223 32705.0 69.033836 41078.0 75.044342 84127.0 78.046753 315524.0 78.959869 22653.0 79.054527 958797.0 81.033813 712063.0 81.070213 458353.0 82.005058 48909.0 82.041359 86223.0 82.995247 44365.0 83.049629 41930.0 85.028954 31944.0 91.054497 87895.0 93.033669 213007.0 94.04155 198939.0 94.627129 23403.0 95.049232 263667.0 96.056976 437563.0 97.010536 100170.0 97.064934 31401.0 98.989899 466906.0 99.013657 36377.0 99.044197 31639.0 100.021744 34352.0 105.033257 203642.0 106.041359 182221.0 107.012543 26713.0 107.049202 143758.0 108.056976 213211.0 108.997887 120430.0 109.028374 286833.0 109.064903 735130.0 110.005852 715550.0 110.68763 36551.0 110.989906 42930332.0 111.080292 187080.0 111.293709 39476.0 113.023132 185960.0 113.059547 132087.0 121.028557 153634.0 122.036133 695831.0 123.001167 55720.0 123.043983 58249.0 124.041359 56597.0 124.051888 1085635.0 128.046494 266349.0 135.043701 37459.0 136.039444 42174.0 137.023178 334301.0 138.030533 29351.0 139.075317 1760882.0 140.046326 30510.0 141.018112 319645.0 141.055603 29204.0 143.070114 132978.0 148.039291 102804.0 150.054916 31261.0 150.995941 92063.0 151.038834 354562.0 152.034851 89142.0 152.046722 2370478.0 154.026077 128062.0 155.034302 48367.0 156.04158 546454.0 160.03923 39428.0 164.03392 30826.0 165.054184 31862.0 166.026199 27701.0 167.033646 53983.0 167.056976 51708.0 167.072296 60148.0 178.050079 184383.0 179.056442 31266.0 180.027374 30026.0 180.04306 45915.0 182.081314 251751.0 184.036469 1331405.0 185.0811 213768.0 186.037079 171693.0 187.02037 27243.0 193.073608 52322.0 194.080902 202247.0 195.065186 15641505.0 202.032532 88014.0 214.031494 47261.0 215.039536 23327.0 218.026489 36307.0 220.060654 95494.0 230.026764 1690836.0 232.042252 286801.0 242.026596 199644.0 243.034164 146204.0 245.042694 25172.0 246.021652 436500.0 257.037384 54323.0 260.037506 469616.0 261.045105 55938.0 273.03302 343782.0 275.047455 112699.0 276.068573 2632717.0 285.031952 48339.0 286.040131 39776.0 287.04776 97312.0 288.056 118487.0 289.02832 281283.0 303.044708 111006.0 304.052795 57925.0 317.601929 30193.0 319.07431 30012886.0 362.080933 181391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118931 PEPMASS=384.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-thienyl-N-[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2n[nH]c(=NC(=O)c3cccs3)o2)cc(OC)c1OC INCHI=InChI=1S/C16H15N3O5S/c1-21-10-7-9(8-11(22-2)13(10)23-3)15-18-19-16(24-15)17-14(20)12-5-4-6-25-12/h4-8H,1-3H3,(H,17,19,20) INCHIAUX=PZXUJTOKHCSNBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118931 SCANS=16496 53.07127 2145.0 56.448841 1971.0 60.06031 2152.0 81.609749 2079.0 83.607147 2389.0 84.003571 2182.0 85.513153 2539.0 92.381264 2600.0 97.894722 2294.0 100.119743 2387.0 102.495934 2296.0 104.285583 2638.0 185.39592 2450.0 194.707718 2174.0 263.090149 2421.0 341.056976 28460.0 381.432648 2621.0 384.061981 244558.0 384.349182 2702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118932 PEPMASS=249.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-2-oxochromen-7-yloxy)propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12 INCHI=InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16) INCHIAUX=UDYRIQUHULSYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118932 SCANS=16497 53.039082 3388.0 55.018349 14485.0 64.735603 2724.0 68.997383 20304.0 79.054543 80560.0 79.969513 3089.0 81.070122 21882.0 91.054237 18280.0 92.379692 3114.0 93.070213 35426.0 103.054207 61520.0 105.069939 345317.0 107.049408 2729.0 115.05439 25251.0 121.06485 193831.0 131.04895 12315.0 133.06488 55405.0 148.051941 54232.0 149.05957 38552.0 157.98201 3107.0 176.04686 55043.0 177.054642 3079934.0 249.075607 1611974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118933 PEPMASS=247.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-2-oxochromen-7-yloxy)propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12 INCHI=InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16) INCHIAUX=UDYRIQUHULSYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118933 SCANS=16498 55.588749 2546.0 62.988079 2422.0 70.713928 3113.0 73.972923 3322.0 87.8134 2877.0 92.995781 3230.0 116.928337 14337.0 119.050056 16124.0 123.044792 10903.0 130.042526 11651.0 130.992416 4380.0 131.050262 147346.0 133.029465 125613.0 147.045135 75160.0 158.011978 3160.0 172.887146 3839.0 175.040207 5591997.0 194.453751 2702.0 200.880844 3547.0 203.071838 3676.0 246.981796 18991.0 247.061279 15597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118934 PEPMASS=495.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-2-oxochromen-7-yloxy)propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12 INCHI=InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16) INCHIAUX=UDYRIQUHULSYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118934 SCANS=16499 65.313057 3145.0 131.05011 29842.0 133.029343 18730.0 136.242081 3854.0 140.114365 3160.0 147.045303 15408.0 175.040222 3145098.0 179.301041 2660.0 208.079468 10733.0 247.061417 331119.0 293.949402 2781.0 295.418121 3326.0 469.106903 2965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118935 PEPMASS=497.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methyl-2-oxochromen-7-yloxy)propanoic acid CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12 INCHI=InChI=1S/C13H12O5/c1-7-5-12(14)18-11-6-9(3-4-10(7)11)17-8(2)13(15)16/h3-6,8H,1-2H3,(H,15,16) INCHIAUX=UDYRIQUHULSYII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118935 SCANS=16500 53.8736 2776.0 79.05484 8996.0 87.938507 2426.0 105.070007 27376.0 118.660568 2716.0 121.064919 13273.0 133.06514 4384.0 137.904556 2481.0 148.051849 3911.0 149.059906 3220.0 176.046906 10431.0 177.054672 571713.0 204.553864 2881.0 210.672043 2786.0 249.075623 416157.0 374.935822 2695.0 392.941528 2754.0 467.570282 2833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118936 PEPMASS=276.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HOMATROPINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2 INCHI=InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3 INCHIAUX=ZTVIKZXZYLEVOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118936 SCANS=16501 53.039051 18849.0 57.057758 3570.0 57.370251 2871.0 58.065571 17879.0 65.039032 4479.0 67.054527 83840.0 68.049797 14021.0 70.065262 20458.0 72.937271 14223.0 79.05452 17115.0 82.065376 28318.0 83.073013 13540.0 83.085426 3214.0 91.05426 158691.0 93.069931 1110143.0 95.049026 11547.0 95.073013 4515.0 95.085533 49216.0 96.080727 29873.0 98.096268 35826.0 107.04895 24086.0 109.087982 3150.0 111.080338 5041.0 122.096207 5360.0 124.111977 2621426.0 125.119957 5599.0 142.122543 1161561.0 180.887482 33742.0 197.891037 26877.0 198.897339 3371.0 208.882629 46814.0 215.901413 27319.0 226.89296 74499.0 234.951477 4026.0 252.871918 67613.0 275.889526 12409.0 276.158875 3735813.0 339.007721 2965.0 409.988647 2728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118937 PEPMASS=414.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-ethyl-5-(methoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrid ine-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C=C(C(=O)OC)C(c2cc(OC)c(OC)c(OC)c2)C(C(=O)OC)=C1 INCHI=InChI=1S/C20H25NO7/c1-7-21-10-13(19(22)27-5)17(14(11-21)20(23)28-6)12-8-15(24-2)18(26-4)16(9-12)25-3/h8-11,17H,7H2,1-6H3 INCHIAUX=MTSBOWIATLFZGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118937 SCANS=16502 67.19101 2621.0 73.577522 2942.0 74.315857 2397.0 74.477821 2378.0 82.607292 2959.0 85.092796 2609.0 104.644417 2936.0 130.833527 2705.0 136.21933 3655.0 141.823822 2937.0 170.248489 2706.0 187.055084 3004.0 220.01709 2813.0 246.142654 2903.0 329.621826 2665.0 389.078552 3857.0 399.127655 26844.0 401.976013 3004.0 414.151428 3000710.0 430.219055 2791.0 432.162567 64983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118938 PEPMASS=428.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-N-[2-(2-methylindol-3-yl)ethyl]-2-[(4-methylphenyl)carbonylam ino]prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O3/c1-17-9-11-19(12-10-17)25(30)29-24(16-20-6-5-15-32-20)26(31)27-14-13-21-18(2)28-23-8-4-3-7-22(21)23/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=WENLZCZPDOADNI-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118938 SCANS=16503 55.018391 5334.0 60.056019 3433.0 60.497108 3134.0 63.111679 2984.0 63.958229 3048.0 65.039001 98025.0 67.054657 38137.0 73.956596 4558.0 81.033836 26063.0 91.05439 276869.0 95.049217 17461.0 104.048653 4447.0 105.069679 4718.0 106.028717 26729.0 109.028214 7784.0 109.064873 68068.0 115.054588 4263.0 117.069733 15154.0 119.049217 4502137.0 120.053207 5044.0 130.065598 17279.0 131.085754 16333.0 132.044418 19927.0 136.216553 4252.0 141.069199 5508.0 143.073059 227773.0 143.084747 9674.0 153.070831 4320.0 155.085083 7566.0 156.081558 5138.0 157.087906 19914.0 158.096466 3987034.0 160.039276 214192.0 162.018661 14116.0 167.073288 4186.0 175.122971 370323.0 180.080429 35602.0 183.067703 13615.0 186.05545 4522.0 186.587418 3853.0 197.083694 17987.0 197.897644 3528.0 198.091232 48371.0 207.068298 4113.0 208.075531 48615.0 210.091995 13658.0 212.070557 5948.0 225.077988 22751.0 226.062134 6836.0 226.086273 164621.0 236.068375 4760.0 254.080994 1797903.0 266.117645 28126.0 294.111755 58190.0 428.184906 202106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118939 PEPMASS=426.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-N-[2-(2-methylindol-3-yl)ethyl]-2-[(4-methylphenyl)carbonylam ino]prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O3/c1-17-9-11-19(12-10-17)25(30)29-24(16-20-6-5-15-32-20)26(31)27-14-13-21-18(2)28-23-8-4-3-7-22(21)23/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=WENLZCZPDOADNI-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118939 SCANS=16504 64.771729 2420.0 65.009682 2782.0 66.27153 3040.0 78.034767 22801.0 81.0345 3425.0 82.410301 3457.0 90.034973 11080.0 91.01873 3380.0 93.034462 12493.0 94.030197 3584.0 96.045387 3192.0 106.029961 114802.0 107.037827 122912.0 108.045723 5125.0 116.050941 3722.0 118.029961 5585.0 118.672798 3463.0 121.041344 4636.0 130.066086 18143.0 134.024948 121609.0 134.061356 167448.0 135.045364 13448.0 136.041061 4246.0 143.050735 4687.0 143.086792 40611.0 145.053329 12311.0 145.066162 19958.0 146.061218 3893.0 149.035446 31407.0 155.086868 32099.0 156.082016 48357.0 157.066101 5206.0 158.061432 15876.0 170.073517 27239.0 170.098419 16526.0 171.081818 152527.0 173.108627 260171.0 174.056198 4281.0 177.030884 22969.0 180.082581 16108.0 181.066086 16289.0 182.061722 4031.0 182.097687 14115.0 183.08226 26060.0 184.076279 3591.0 185.060638 4172.0 187.076691 5081.0 196.077301 15711.0 198.092804 296399.0 199.075333 212437.0 201.067352 3509.0 207.093597 4400.0 208.077057 33834.0 220.667099 3647.0 223.08812 17646.0 224.072754 12529.0 225.068054 5089.0 226.087341 126530.0 237.104919 3536.0 241.098526 111232.0 251.083069 204510.0 264.090393 12088.0 265.09964 5397.0 269.093445 103028.0 291.150543 6079.0 324.468018 3020.0 367.292999 3516.0 398.187286 3391.0 408.17215 34477.0 426.183167 1896154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118940 PEPMASS=450.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-N-[2-(2-methylindol-3-yl)ethyl]-2-[(4-methylphenyl)carbonylam ino]prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O3/c1-17-9-11-19(12-10-17)25(30)29-24(16-20-6-5-15-32-20)26(31)27-14-13-21-18(2)28-23-8-4-3-7-22(21)23/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=WENLZCZPDOADNI-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118940 SCANS=16505 53.1861 2646.0 69.593773 3441.0 72.511429 2939.0 91.053947 3552.0 92.380943 4062.0 104.290077 4020.0 107.602547 3567.0 119.049431 24006.0 143.072784 26221.0 158.096481 116448.0 187.048309 4070.0 197.105148 37954.0 213.239426 3280.0 218.275589 3725.0 276.060272 5067.0 410.247925 3820.0 432.169678 4166.0 450.178558 8044808.0 452.672516 4007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118941 PEPMASS=472.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-N-[2-(2-methylindol-3-yl)ethyl]-2-[(4-methylphenyl)carbonylam ino]prop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O3/c1-17-9-11-19(12-10-17)25(30)29-24(16-20-6-5-15-32-20)26(31)27-14-13-21-18(2)28-23-8-4-3-7-22(21)23/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=WENLZCZPDOADNI-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118941 SCANS=16506 51.971401 2482.0 69.50824 2324.0 92.398468 2886.0 104.305939 3065.0 119.50972 2818.0 147.773071 2372.0 328.272614 2508.0 426.182922 22863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118942 PEPMASS=208.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Salsolidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(C)NCC2 INCHI=InChI=1S/C12H17NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-8,13H,4-5H2,1-3H3/t8-/m1/s1 INCHIAUX=HMYJLVDKPJHJCF-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118942 SCANS=16507 52.210411 3503.0 55.054539 5669.0 56.790852 3025.0 57.551281 3737.0 67.054527 12926.0 73.968452 3444.0 77.130463 3343.0 77.458801 3278.0 79.054268 31253.0 81.07019 4946.0 84.959244 3528.0 91.054207 162162.0 93.07003 6909.0 103.053833 32629.0 105.069733 117216.0 107.049187 29159.0 109.06456 20868.0 115.054161 33117.0 116.061684 48890.0 117.069572 84928.0 118.041077 5774.0 118.077591 4731.0 118.458969 4164.0 119.048653 27835.0 119.085678 25965.0 120.05706 7520.0 121.064613 314139.0 122.072594 5992.0 128.06189 37940.0 129.069702 151781.0 130.066788 4667.0 130.07756 34629.0 131.049057 24774.0 131.085342 120854.0 132.044235 14058.0 132.056824 7865.0 133.052338 18298.0 133.064545 146434.0 134.035934 52447.0 134.072632 45837.0 134.096832 3794.0 135.043442 23249.0 135.080353 68406.0 136.052109 5875.0 136.076263 3414.0 137.059525 117354.0 144.056793 129827.0 145.064575 403669.0 146.060654 8255.0 146.072037 43446.0 147.067505 69415.0 147.080338 177460.0 147.093033 6412.0 148.052063 7125.0 148.075455 53126.0 148.088211 38890.0 149.059464 145111.0 149.095947 25087.0 150.067322 236645.0 151.075058 77504.0 156.97438 13772.0 157.064957 12350.0 158.072327 42249.0 158.989487 14479.0 159.080231 349602.0 160.088013 2993777.0 161.059387 288364.0 161.083633 8254.0 161.095459 127236.0 162.067612 14395.0 162.091629 5947.0 163.075119 21664.0 163.11264 13406.0 164.069839 37820.0 164.083206 90206.0 165.090744 1021017.0 166.098846 4007.0 174.067123 19382.0 174.967163 6487.0 174.984665 225875.0 175.075348 39851.0 176.082901 1528322.0 177.114517 16521.0 178.085953 6774.0 179.106918 198055.0 184.968903 264555.0 189.090454 36475.0 191.106293 3546637.0 193.1091 24093.0 207.984512 15220.0 208.132797 2626114.0 212.239456 3373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118943 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208540 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,24+,25+,26+,27?/m1/s1 INCHIAUX=KWVISVAMQJWJSZ-HPYXYLFXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118943 SCANS=16508 53.002769 4463.0 55.05463 33423.0 55.457851 3720.0 55.460659 4770.0 56.049759 5641.0 57.03389 24485.0 58.065609 65889.0 65.038979 15694.0 66.94706 3556.0 67.054543 280367.0 68.049698 4001.0 69.033562 3817.0 69.070168 89911.0 70.065422 987638.0 72.080803 6674.0 74.866791 4022.0 79.054398 191478.0 80.049522 6240.0 81.070038 305013.0 82.065231 9387.0 83.049316 8914.0 83.080467 4118.0 83.085541 32494.0 84.080811 8863.0 86.096603 34305.0 91.054253 184672.0 92.378403 5538.0 93.069847 331109.0 93.225456 3696.0 94.065392 5428.0 95.049202 33380.0 95.072762 16477.0 95.08548 277489.0 96.080612 95388.0 97.064743 43089.0 98.096413 43212.0 105.06163 8148.0 105.06971 275894.0 107.085373 351688.0 109.064499 18243.0 109.101044 407971.0 110.095627 4255.0 114.091187 164897.0 114.099907 7955.0 115.053909 7130.0 117.069817 86995.0 118.655983 3710.0 119.085373 211080.0 119.095001 7089.0 121.100967 473994.0 122.096672 6654.0 123.080223 18358.0 123.116722 48484.0 124.111893 290519.0 125.096046 4506.0 125.12014 4876.0 126.127518 370209.0 127.012253 3949.0 127.111343 8627.0 128.062027 15901.0 129.069763 95926.0 130.078003 5701.0 131.085358 264077.0 133.100952 557014.0 135.116531 95840.0 137.095978 7561.0 138.127319 8581.0 141.069305 34464.0 142.077621 96549.0 142.394943 4201.0 143.085251 213256.0 143.098007 7151.0 144.093079 15803.0 144.137589 4767.0 145.100906 429010.0 147.116531 576175.0 148.112427 3960.0 149.095886 26894.0 149.132263 21654.0 150.127441 31167.0 151.111404 74575.0 151.13443 4101.0 152.142807 6274.0 153.127304 5078.0 155.085144 63837.0 156.093384 14646.0 157.100922 1245474.0 159.116562 694713.0 160.123703 4643.0 161.095688 21162.0 161.132034 53868.0 162.127441 16297.0 163.111801 48592.0 164.142715 33783.0 165.127716 6618.0 169.100937 96079.0 171.116486 269747.0 173.132004 148117.0 175.111511 291476.0 175.147369 6380.0 177.126999 36703.0 178.158249 7296.0 181.099503 6012.0 182.108582 20396.0 183.11644 155615.0 184.123886 4403.0 185.132111 146458.0 186.139908 6168.0 187.147949 26469.0 195.11615 14894.0 196.124039 25670.0 197.132141 265336.0 198.139908 21318.0 199.147629 42984.0 209.13237 24510.0 210.139328 6482.0 211.147629 217569.0 212.154892 29117.0 213.163437 76436.0 223.147079 17460.0 224.155426 66698.0 225.163025 100433.0 227.179031 20245.0 237.16217 4705.0 238.170166 48777.0 242.16449 26642.0 251.179474 8643.0 253.194412 921860.0 271.204956 206782.0 378.318329 4815.0 380.29248 8151.0 396.324982 752347.0 414.335419 6465352.0 416.5401 5682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118944 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Polygris CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3 INCHIAUX=DDUHZTYCFQRHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118944 SCANS=16509 51.777279 3302.0 53.00272 21871.0 53.039089 7631.0 65.038918 13230.0 66.50592 2935.0 68.997498 37799.0 69.033836 2146539.0 69.070457 5811.0 79.054459 52109.0 81.070213 16161.0 86.999763 4985.0 91.0541 6937.0 94.041389 14197.0 95.049141 30140.0 98.999527 16024.0 99.044037 23689.0 102.994232 6588.0 107.012817 4315.0 107.049004 76268.0 109.064697 34584.0 113.251381 3123.0 114.994461 5175.0 119.049278 4003.0 121.063873 3613.0 122.036118 182577.0 123.043823 13451.0 125.059174 23581.0 126.99453 5671.0 128.974014 4335.0 129.009979 17331.0 135.043961 16182.0 135.054489 9624.0 136.209595 3306.0 137.05954 19602.0 139.074692 4302.0 141.981201 14272.0 142.989136 4702.0 143.997574 5762.0 147.712769 3355.0 150.031097 70414.0 156.968262 11253.0 159.02063 12635.0 161.059402 5422.0 162.067001 22561.0 165.05452 1909873.0 168.041672 54041.0 169.005219 3926.0 169.041199 4617.0 169.976196 6934.0 170.983627 7370.0 171.99205 132453.0 175.015564 11789.0 182.983536 7352.0 183.064987 21925.0 184.999969 5532.0 187.015579 7170.0 187.986679 15827.0 188.994995 16108.0 190.061325 5070.0 196.028198 4345.0 197.037018 30617.0 199.986816 136696.0 207.064331 17795.0 210.009033 4680.0 211.014816 5689.0 215.010284 1396483.0 217.99733 256409.0 218.021606 7348.0 221.083252 3634.0 222.088272 3312.0 224.023315 147018.0 225.030899 11459.0 226.038467 13504.0 227.009735 14306.0 229.02594 5172.0 230.093033 4371.0 235.01413 7765.0 241.026093 29625.0 242.03302 4878.0 242.057495 21247.0 243.064377 7279.0 249.029999 4361.0 250.038315 12206.0 252.018219 25770.0 253.02562 24927.0 255.005142 12600.0 255.036163 4471.0 257.057007 16191.0 263.009827 6730.0 264.018188 21298.0 265.062225 23000.0 266.979767 3303.0 269.020081 3541.0 270.028442 151782.0 276.017212 4932.0 277.025543 58538.0 278.034241 26375.0 279.041626 23801.0 281.021484 4910.0 283.036194 14225.0 285.051849 693063.0 293.056641 37183.0 296.007751 4981.0 305.02121 3419.0 306.027405 22404.0 311.03186 5346.0 311.067719 38950.0 321.051544 98760.0 353.077942 1362068.0 353.174408 34929.0 353.227081 19858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118945 PEPMASS=375.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Polygris CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3 INCHIAUX=DDUHZTYCFQRHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118945 SCANS=16510 53.237381 2350.0 55.205311 2455.0 64.855591 2315.0 92.372681 3311.0 99.043861 11980.0 118.518173 2655.0 146.231888 2573.0 211.226395 2739.0 222.686127 2359.0 375.059998 1343690.0 375.205078 25679.0 393.06781 3396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118946 PEPMASS=474.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-19-11-7-17(8-12-19)24-28-20(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)18-9-5-15(2)6-10-18/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=YOAVQNPEBHBVCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118946 SCANS=16511 55.95731 3901.0 58.317421 3562.0 65.038963 16820.0 69.033897 54952.0 82.401131 4838.0 92.049423 5953.0 113.281731 4030.0 119.049049 36580.0 120.044403 2424459.0 121.028389 24394.0 130.061188 3790.0 138.054184 5585.0 147.080597 22233.0 148.075623 2895992.0 149.059769 20479.0 161.071014 5703.0 166.085739 5418.0 167.001328 7934.0 173.085266 4741.0 187.063095 4378.0 188.070465 1110913.0 189.103439 6652.0 215.278809 4104.0 216.101822 6191378.0 216.928757 5279.0 246.112717 7134.0 257.127533 28391.0 259.064362 90276.0 259.092804 5283.0 259.124786 4022.0 327.088043 3715.0 474.158844 513043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118947 PEPMASS=496.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-19-11-7-17(8-12-19)24-28-20(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)18-9-5-15(2)6-10-18/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=YOAVQNPEBHBVCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118947 SCANS=16512 50.475529 2762.0 50.47884 2890.0 58.663589 2851.0 69.033798 13826.0 71.393356 2962.0 71.973572 2816.0 92.369949 3220.0 103.824303 3669.0 104.280006 3978.0 113.749336 3207.0 119.049553 7554.0 120.044403 634444.0 136.200516 3475.0 147.079788 6906.0 148.075623 734788.0 155.926117 3362.0 188.070526 307102.0 189.102203 3077.0 216.101837 770353.0 252.440216 3026.0 279.03064 47632.0 280.03833 13109.0 281.0466 109596.0 281.080383 6658.0 292.274628 2910.0 302.662476 3335.0 355.146606 3856.0 371.989868 3328.0 379.619324 3021.0 463.485535 4587.0 496.141083 1959584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118948 PEPMASS=472.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1 INCHI=InChI=1S/C25H23N5O3S/c1-4-32-19-11-7-17(8-12-19)24-28-20(16(3)33-24)13-34-25-29-21-22(26-14-27-23(21)31)30(25)18-9-5-15(2)6-10-18/h5-12,14H,4,13H2,1-3H3,(H,26,27,31) INCHIAUX=YOAVQNPEBHBVCE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118948 SCANS=16513 57.975231 99516.0 65.014107 4013.0 73.958893 3489.0 74.57254 3144.0 88.06739 2700.0 104.296654 2652.0 107.842087 2630.0 117.279922 2566.0 125.532501 2738.0 155.061829 78870.0 156.056885 27678.0 160.125519 2935.0 187.034134 6353.0 197.059555 70605.0 198.067688 14638.0 223.062119 4114.0 225.078522 52484.0 228.024323 29022.0 255.004089 6534.0 255.034912 265947.0 256.042816 784810.0 257.050537 83149.0 390.389008 2841.0 415.168121 2850.0 472.144562 72059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118949 PEPMASS=364.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(4-chlorophenoxy)ethyl]-2-purin-6-ylthioacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1ncnc2[nH]cnc12)=NCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C15H14ClN5O2S/c16-10-1-3-11(4-2-10)23-6-5-17-12(22)7-24-15-13-14(19-8-18-13)20-9-21-15/h1-4,8-9H,5-7H2,(H,17,22)(H,18,19,20,21) INCHIAUX=IWKUXWUNOUNTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118949 SCANS=16514 55.03566 3107.0 63.80534 3017.0 65.189781 3274.0 72.044861 3593.0 73.959511 3644.0 77.053146 2914.0 79.029243 3063.0 82.405067 3341.0 91.054466 5429.0 92.384567 3728.0 106.040001 32490.0 111.001068 35932.0 119.035103 160819.0 120.057167 3444.0 121.050827 47293.0 124.050591 28461.0 125.004318 70473.0 133.050705 6914.0 134.058517 188826.0 135.31337 3357.0 135.996552 4653.0 137.045685 68548.0 138.011948 151849.0 140.026993 4365.0 151.061157 17200.0 153.022873 15628.0 156.022644 30887.0 157.978546 3494.0 165.022873 4562826.0 166.030975 3923.0 167.038345 149826.0 172.052277 7027.0 193.017746 3258119.0 364.062286 230692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118950 PEPMASS=362.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(4-chlorophenoxy)ethyl]-2-purin-6-ylthioacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1ncnc2[nH]cnc12)=NCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C15H14ClN5O2S/c16-10-1-3-11(4-2-10)23-6-5-17-12(22)7-24-15-13-14(19-8-18-13)20-9-21-15/h1-4,8-9H,5-7H2,(H,17,22)(H,18,19,20,21) INCHIAUX=IWKUXWUNOUNTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118950 SCANS=16515 63.72578 2420.0 72.975197 6415.0 86.168877 2588.0 86.68721 2549.0 91.019341 3327.0 92.025467 20558.0 92.400078 4082.0 104.308327 3160.0 107.012733 11158.0 110.453163 2694.0 117.020767 204984.0 118.685059 3129.0 119.036377 223124.0 126.995758 1249626.0 130.051178 3259.0 132.044373 20888.0 135.031616 5280.0 139.637527 2855.0 150.000565 381415.0 151.00856 115756.0 158.047287 3795.0 160.062988 582394.0 163.008514 89210.0 163.023026 3613.0 164.016647 4603.0 164.034225 5968.0 165.023788 31959.0 189.011612 129714.0 191.003433 273863.0 200.056519 3908.0 201.065964 11755.0 234.045609 295268.0 288.06604 83472.0 362.048553 818078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118951 PEPMASS=386.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(4-chlorophenoxy)ethyl]-2-purin-6-ylthioacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1ncnc2[nH]cnc12)=NCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C15H14ClN5O2S/c16-10-1-3-11(4-2-10)23-6-5-17-12(22)7-24-15-13-14(19-8-18-13)20-9-21-15/h1-4,8-9H,5-7H2,(H,17,22)(H,18,19,20,21) INCHIAUX=IWKUXWUNOUNTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118951 SCANS=16516 61.515759 2156.0 80.967812 2123.0 88.8638 2464.0 92.387833 2746.0 133.795044 2688.0 189.020401 5302.0 208.330826 2679.0 214.999359 4658.0 386.044373 825747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118952 PEPMASS=725.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(4-chlorophenoxy)ethyl]-2-purin-6-ylthioacetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1ncnc2[nH]cnc12)=NCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C15H14ClN5O2S/c16-10-1-3-11(4-2-10)23-6-5-17-12(22)7-24-15-13-14(19-8-18-13)20-9-21-15/h1-4,8-9H,5-7H2,(H,17,22)(H,18,19,20,21) INCHIAUX=IWKUXWUNOUNTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118952 SCANS=16517 51.592999 3044.0 66.224091 2917.0 117.020653 33474.0 117.87468 3107.0 119.036377 28543.0 126.98494 5234.0 126.995567 147822.0 127.005402 6399.0 132.043777 3508.0 141.82814 3239.0 150.000168 44059.0 151.008728 15250.0 156.820648 3430.0 157.997589 3185.0 160.062805 68663.0 161.831909 3067.0 163.008759 13490.0 189.011734 13906.0 191.003601 36607.0 206.336456 3586.0 234.045609 22602.0 362.048584 219484.0 614.843018 3324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118953 PEPMASS=268.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]hexanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C13H16ClNO3/c1-2-3-4-11(13(17)18)15-12(16)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=CGELAGQAQFTJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118953 SCANS=16518 80.050362 5318.0 82.415359 3250.0 86.649567 2548.0 104.308067 2546.0 111.00058 491617.0 120.045097 5966.0 121.029152 11244.0 126.995697 11188.0 141.011307 3853.0 154.990463 141804.0 164.420578 3101.0 186.092484 3591.0 188.108002 50539.0 209.749908 4984.0 220.096985 3382.0 222.068542 4888.0 224.084534 793906.0 268.074341 1301073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118954 PEPMASS=270.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]hexanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C13H16ClNO3/c1-2-3-4-11(13(17)18)15-12(16)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=CGELAGQAQFTJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118954 SCANS=16519 50.015491 32919.0 51.023369 133422.0 53.002689 4068.0 55.018291 6151.0 60.984402 4065.0 62.96368 4511.0 69.07029 45479.0 69.189133 2825.0 73.952209 3673.0 75.023354 19518.0 79.017883 51723.0 86.096527 946410.0 86.999657 293930.0 88.979286 3185.0 93.033257 4268.0 104.285301 3445.0 108.019981 3413.0 110.998947 23761.0 111.043922 7182.0 114.994438 32928.0 129.009933 94367.0 138.570786 4229.0 138.994308 6922490.0 139.418777 3731.0 157.005341 6723.0 212.918396 4239.0 224.08313 926152.0 239.256226 3609.0 252.077545 66991.0 270.088135 100331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118955 PEPMASS=537.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]hexanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C13H16ClNO3/c1-2-3-4-11(13(17)18)15-12(16)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=CGELAGQAQFTJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118955 SCANS=16520 66.578102 2962.0 66.7537 2589.0 82.413101 2772.0 91.257263 3031.0 111.000603 271604.0 120.044937 4729.0 126.995117 3622.0 154.990555 76716.0 188.107452 31181.0 192.997406 2943.0 224.084564 155647.0 268.074432 1064866.0 270.487274 3176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118956 PEPMASS=252.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]hexanoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C13H16ClNO3/c1-2-3-4-11(13(17)18)15-12(16)9-5-7-10(14)8-6-9/h5-8,11H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=CGELAGQAQFTJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118956 SCANS=16521 50.015541 11013.0 51.023312 34740.0 56.96521 418772.0 66.743393 3682.0 69.070137 22066.0 71.952003 10245.0 72.959938 30977.0 74.975487 3777.0 75.023071 4953.0 79.017807 12184.0 83.975662 18818.0 84.959801 23551.0 86.999641 86239.0 92.380463 3879.0 97.991043 6632.0 104.287781 3002.0 109.990891 3579.0 110.999352 6041.0 111.043633 3671.0 113.985229 2880.0 114.99472 6176.0 115.006348 2911.0 115.074783 2623.0 129.010361 23732.0 135.90506 2896.0 138.010895 4259.0 138.994324 3702480.0 140.03801 16895.0 142.053558 23424.0 154.988098 3599.0 157.00592 3513.0 158.048615 39261.0 160.064072 61904.0 161.047714 4605.0 170.048538 19586.0 174.042633 4137.0 176.059174 4274.0 178.074005 5931.0 181.064667 4109.0 183.079971 12179.0 188.058899 33761.0 206.06958 189659.0 211.07515 4101.0 224.082703 741864.0 229.08548 119570.0 247.095642 40926.0 252.077957 8817.0 252.1017 16662.0 270.111115 3566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118957 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homobutein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(O)cc2O)ccc1O INCHI=InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+ INCHIAUX=BWFSBUVPIAIXKJ-QHHAFSJGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118957 SCANS=16522 55.24625 2233.0 63.023651 3319.0 65.002983 22002.0 80.597816 2397.0 82.405182 2508.0 83.013611 32079.0 91.018707 13291.0 95.013878 3602.0 98.82341 2442.0 99.362503 2512.0 101.434341 2379.0 107.013939 36317.0 118.663162 2477.0 125.024147 39625.0 130.04248 2136.0 133.029236 69517.0 134.037247 52462.0 135.008667 22790.0 136.220291 2558.0 143.049942 11450.0 147.044128 2236.0 149.060394 17277.0 151.003387 60714.0 151.016266 3644.0 153.019379 12502.0 161.061188 3145.0 163.003906 7973.0 169.066147 3376.0 171.045059 9062.0 180.006836 10365.0 185.061523 3773.0 185.409698 2714.0 210.357819 2754.0 213.056427 15937.0 241.050552 3315.0 256.035706 2592.0 267.030731 4585.0 285.040344 228082.0 285.076569 63634.0 285.173187 2935.0 295.493958 2609.0 566.088684 2766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118958 PEPMASS=287.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homobutein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(O)cc2O)ccc1O INCHI=InChI=1S/C16H14O5/c1-21-16-8-10(3-7-14(16)19)2-6-13(18)12-5-4-11(17)9-15(12)20/h2-9,17,19-20H,1H3/b6-2+ INCHIAUX=BWFSBUVPIAIXKJ-QHHAFSJGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118958 SCANS=16523 53.039089 10680.0 55.15556 2529.0 56.20932 2880.0 65.039047 14156.0 66.984741 2818.0 68.997437 36709.0 69.033813 4971.0 69.418999 2700.0 78.047729 2842.0 81.033768 126947.0 83.816399 3284.0 89.038673 69493.0 91.054626 4271.0 93.033119 3850.0 95.012573 3402.0 96.020699 14897.0 103.054077 4264.0 104.281326 3075.0 106.041039 3754.0 107.049263 20973.0 109.028488 12697.0 110.036034 4209.0 111.0075 16111.0 111.044098 27785.0 117.033417 256398.0 121.028343 13143.0 121.065147 3093.0 123.043877 17136.0 125.059723 17184.0 127.039177 12171.0 129.069901 5920.0 134.036148 30170.0 135.044205 51961.0 136.052078 12140.0 137.023361 1567203.0 138.70285 2524.0 141.069977 4119.0 145.028381 418538.0 147.044281 5538.0 149.059753 95812.0 150.030975 6420.0 151.075134 4838.0 153.019012 19064.0 153.055298 6118.0 153.069809 13166.0 155.033539 48148.0 157.064072 4605.0 162.03154 18099.0 163.038879 164983.0 165.017899 11413.0 177.05452 338307.0 181.065216 28604.0 183.0289 5853.0 185.059433 5581.0 197.059906 3298.0 198.067017 4647.0 199.076279 3997.0 209.059128 15458.0 213.054672 15293.0 217.085037 3635.0 225.053802 3777.0 226.062698 11874.0 227.070023 5229.0 229.049835 5188.0 237.054886 6621.0 241.048553 9664.0 241.086334 5753.0 253.049301 4928.0 254.05748 11376.0 255.064209 4702.0 257.045105 4430.0 263.905579 9856.0 269.080017 28972.0 271.060364 22941.0 272.06842 15271.0 287.055847 100976.0 287.090698 1148921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118959 PEPMASS=472.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10- octahydroacridine-1,8-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 INCHI=InChI=1S/C30H33NO4/c1-29(2)14-22-27(24(33)16-29)26(18-6-10-20(32)11-7-18)28-23(15-30(3,4)17-25(28)34)31(22)19-8-12-21(35-5)13-9-19/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=OOEVXDPMQUDHKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118959 SCANS=16524 53.494419 3001.0 76.817207 3207.0 83.049393 7072.0 93.648758 3270.0 104.266907 3593.0 105.190224 3029.0 108.275253 3176.0 121.064903 3567.0 179.370209 3252.0 207.067734 5521.0 210.091003 22782.0 211.098953 7294.0 212.108139 4240.0 236.105072 5524.0 237.07814 3580.0 238.086136 89451.0 250.123444 5229.0 251.130493 13506.0 252.137955 12925.0 256.134186 3304.0 266.080353 6931.0 266.154785 4632.0 270.148621 54558.0 278.116272 3473.0 279.126007 59693.0 293.140808 17539.0 294.148529 451666.0 315.922668 3054.0 320.164154 55813.0 322.143402 456477.0 334.18161 10647.0 336.194275 5470.0 348.158661 46507.0 360.194977 17293.0 362.175446 17336.0 363.181763 50452.0 378.206116 3702398.0 472.245392 4147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118960 PEPMASS=494.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10- octahydroacridine-1,8-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 INCHI=InChI=1S/C30H33NO4/c1-29(2)14-22-27(24(33)16-29)26(18-6-10-20(32)11-7-18)28-23(15-30(3,4)17-25(28)34)31(22)19-8-12-21(35-5)13-9-19/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=OOEVXDPMQUDHKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118960 SCANS=16525 55.969891 3349.0 59.85099 3000.0 67.382233 2960.0 71.072311 2589.0 104.270088 3215.0 104.277634 2859.0 185.342499 3175.0 313.620941 2929.0 379.644592 3138.0 463.001465 2813.0 494.230103 2911564.0 512.242554 21749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118961 PEPMASS=516.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-10-(4-methoxyphenyl)-3,3,6,6-tetramethyl-2,3,4,5,6,7,9,10- octahydroacridine-1,8-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1 INCHI=InChI=1S/C30H33NO4/c1-29(2)14-22-27(24(33)16-29)26(18-6-10-20(32)11-7-18)28-23(15-30(3,4)17-25(28)34)31(22)19-8-12-21(35-5)13-9-19/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=OOEVXDPMQUDHKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118961 SCANS=16526 56.458618 2544.0 58.888771 2654.0 65.282349 2650.0 68.428139 2183.0 70.95681 2577.0 76.169006 2809.0 84.199059 2897.0 118.656227 2628.0 157.791611 2670.0 174.956146 3595.0 188.656845 2567.0 389.65155 3297.0 413.306091 2578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118962 PEPMASS=235.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxytryptophan CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118962 SCANS=16527 53.939499 3523.0 55.01836 11475.0 57.07045 3041.0 58.960869 22192.0 61.01099 40874.0 74.023933 19830.0 79.021393 40853.0 82.395073 3063.0 91.054497 5371.0 92.370491 3614.0 99.986977 10127.0 103.054024 6713.0 104.281708 2901.0 115.053978 28510.0 116.049156 22810.0 117.057114 71420.0 117.069267 30326.0 117.997368 3752.0 118.065292 19299.0 121.065063 4379.0 128.061005 3170.0 128.835663 4104.0 129.057022 4059.0 129.069656 6560.0 130.06488 47227.0 130.466263 3209.0 131.072662 103375.0 132.044144 11550.0 133.052032 416655.0 134.059937 28693.0 136.205643 4468.0 142.064728 25958.0 142.192902 2815.0 143.0728 141013.0 144.044678 3469.0 144.080414 45440.0 145.052246 6388.0 145.064377 52070.0 145.076279 5058.0 146.059586 23825.0 146.097122 3627.0 147.067764 68879.0 147.080475 13556.0 148.07547 1551565.0 154.06427 23420.0 155.059464 3218.0 156.974197 6574.0 157.052017 46457.0 158.059723 83929.0 158.083176 6882.0 159.067627 419836.0 160.075302 142684.0 161.046371 3671.0 161.082336 24921.0 162.05455 11935.0 162.075638 5459.0 162.091019 162322.0 169.052078 7066.0 170.059769 40471.0 171.067795 19950.0 172.075317 321519.0 173.083221 292598.0 174.055603 36090.0 174.091232 467033.0 174.984665 78704.0 176.070312 1475106.0 182.060532 5910.0 185.046783 97836.0 189.101959 103628.0 190.085953 15329.0 200.070343 288857.0 211.927734 10823.0 216.977448 16314.0 218.08078 2781539.0 234.92836 3385.0 234.951263 105387.0 234.987915 148981.0 235.107651 68519.0 235.167923 4940.0 252.961136 5984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118963 PEPMASS=233.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Methoxytryptophan CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118963 SCANS=16528 72.004494 4119.0 72.008827 124369.0 74.024513 192517.0 96.959297 2394.0 104.299797 3724.0 131.037704 450592.0 132.04538 5830.0 135.464523 2198.0 136.93251 16785.0 140.961121 2831.0 144.045517 34410.0 145.053726 13901.0 146.061218 277459.0 147.032104 4991.0 157.05336 130193.0 158.0616 28681.0 164.927216 17429.0 172.077271 16315.0 173.072327 40631.0 174.080002 98533.0 186.946869 3780.0 189.067261 3346.0 189.103485 11216.0 210.011642 5399.0 214.913513 78389.0 216.067474 16571.0 232.924774 42357.0 233.093353 619417.0 233.152496 16099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118964 PEPMASS=257.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxytryptophan CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118964 SCANS=16529 52.33783 2393.0 56.94249 4986.0 56.965038 4832.0 61.011021 33809.0 61.85928 2035.0 70.958122 4898.0 71.929497 12173.0 72.937309 22668.0 79.021431 31917.0 84.959763 57093.0 88.968384 2815.0 89.939987 30784.0 90.947807 25724.0 96.00544 43722.0 102.970123 2171.0 103.773453 2057.0 107.9505 18449.0 110.54435 2192.0 118.924896 3228.0 118.942131 17370.0 125.018646 3155.0 125.960876 5328.0 127.855629 2150.0 133.959 2598.0 134.955841 24627.0 136.219604 2206.0 136.952744 9366.0 140.068344 2396.0 150.950745 48622.0 152.96669 16100.0 160.072845 2666.0 162.973297 4226.0 168.961334 13490.0 178.94574 91925.0 180.983536 15186.0 184.071579 2830.0 185.963104 3054.0 188.012039 2203.0 195.956711 2254.0 196.956238 81675.0 197.018188 19544.0 206.02301 2876.0 212.067734 48545.0 218.013138 3772.0 219.970932 2733.0 227.018829 32903.0 227.521957 2952.0 240.062714 67185.0 245.059296 20869.0 256.959015 3983.0 257.08905 311842.0 263.070892 8705.0 275.051544 2832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118965 PEPMASS=467.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Methoxytryptophan CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 INCHI=InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) INCHIAUX=KVNPSKDDJARYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118965 SCANS=16530 73.964943 2410.0 74.024597 3767.0 122.623299 2518.0 127.636032 2554.0 131.037872 16933.0 146.061615 5776.0 156.652679 2651.0 208.961548 5677.0 220.912354 2639.0 233.092575 38575.0 410.440887 2610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118966 PEPMASS=295.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-hydroxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(O)cc1)O2 INCHI=InChI=1S/C17H12O5/c1-21-17(20)11-4-7-14-13(9-11)16(19)15(22-14)8-10-2-5-12(18)6-3-10/h2-9,18H,1H3/b15-8- INCHIAUX=PTQFQYKDIQOOMX-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118966 SCANS=16531 56.84676 2875.0 57.218632 2437.0 65.002831 4213.0 68.995354 13973.0 73.959976 2788.0 83.108299 3109.0 92.385017 3180.0 104.297661 3922.0 117.03447 3005012.0 119.013641 12689.0 136.225113 3430.0 136.932388 11354.0 139.045609 2885.0 151.039322 20698.0 158.97908 4279.0 160.016678 22461.0 164.927368 6006.0 167.049454 4551.0 175.039856 551841.0 180.058594 4357.0 180.989395 4446.0 184.052673 6003.0 195.044739 48119.0 196.053101 13136.0 207.045776 6416.0 208.052963 4620.0 211.039383 22328.0 212.04805 14793.0 217.426743 2876.0 223.040085 21774.0 224.049332 19833.0 230.985931 156302.0 235.040054 31184.0 236.048569 6439.0 239.035492 63599.0 240.043091 11610.0 251.071777 20568.0 253.05188 5418.0 254.986938 16966.0 266.058258 3645.0 267.066376 13908.0 269.083649 6004.0 274.992859 4855.0 293.73877 3433.0 294.053619 5044.0 295.061249 2285114.0 349.727783 2962.0 417.360077 3315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118967 PEPMASS=297.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-hydroxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(O)cc1)O2 INCHI=InChI=1S/C17H12O5/c1-21-17(20)11-4-7-14-13(9-11)16(19)15(22-14)8-10-2-5-12(18)6-3-10/h2-9,18H,1H3/b15-8- INCHIAUX=PTQFQYKDIQOOMX-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118967 SCANS=16532 53.038921 4090.0 55.018261 5393.0 57.03442 2462.0 65.038986 18198.0 79.05455 6835.0 84.960037 26482.0 89.039093 4122.0 91.054367 218576.0 92.375977 3493.0 103.053963 13694.0 105.033188 4456.0 105.069847 3836.0 107.04892 14861.0 115.054153 3748.0 118.04129 19884.0 119.01255 28974.0 119.049149 133963.0 121.028358 56358.0 129.070221 4982.0 131.049393 13802.0 133.028412 4597.0 135.044113 16076.0 136.01561 40665.0 138.03093 6399.0 141.069748 19190.0 145.028351 92598.0 147.044235 3050.0 151.038895 58263.0 152.061935 11814.0 153.069443 37922.0 154.077759 25657.0 155.084915 4539.0 157.065048 5169.0 158.927795 15374.0 161.023087 6451.0 163.038849 25459.0 165.017929 61135.0 165.070053 42692.0 166.077637 14058.0 167.086395 5682.0 168.057312 5067.0 169.101105 13841.0 176.937866 13402.0 178.077454 64860.0 179.033752 678787.0 179.084808 77383.0 181.064667 123549.0 182.072495 163467.0 185.059082 4270.0 189.069672 3045.0 191.033813 49011.0 192.056198 30668.0 193.064194 11921.0 194.072372 18138.0 195.044022 4340.0 195.080688 6479.0 197.061646 5727.0 197.095993 63452.0 199.075729 6805.0 204.933594 11777.0 209.05957 165369.0 210.067398 212155.0 211.073242 2698.0 212.220825 2819.0 213.054688 14243.0 219.043961 22187.0 220.05188 5758.0 221.06012 27722.0 223.038696 3132.0 223.075027 14523.0 225.089691 24180.0 227.070892 5700.0 232.927612 30198.0 235.077026 5964.0 236.04866 4104.0 237.054276 226646.0 238.060745 23757.0 241.085815 38138.0 249.055725 3231.0 250.939606 20586.0 251.069885 389421.0 252.041153 30680.0 253.086151 6495.0 254.057175 16119.0 255.065353 14694.0 255.944489 4444.0 260.927582 3088.0 265.049652 87673.0 269.080505 152806.0 279.064758 211749.0 280.067139 3169.0 281.043762 6748.0 283.027588 4809.0 296.064911 6559.0 297.075317 2800949.0 299.061615 6681.0 371.733215 3761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118968 PEPMASS=447.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=57524-89-7 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 INCHIAUX=FZCHYNWYXKICIO-FZNHGJLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118968 SCANS=16533 53.039051 19771.0 53.882431 3402.0 55.018318 14492.0 55.054611 19877.0 57.033772 5866.0 57.07029 225245.0 57.89357 3486.0 65.038773 5241.0 65.388229 3925.0 67.054527 79368.0 69.033737 16399.0 69.070251 30995.0 71.0494 7521.0 72.774117 3148.0 74.40564 3471.0 75.04454 4118.0 79.054428 104327.0 81.033638 5900.0 81.070053 135558.0 83.049301 89974.0 83.085716 4425.0 85.06488 94997.0 91.054237 198587.0 93.069878 182727.0 95.049217 28921.0 95.085419 111250.0 97.064743 252151.0 99.043854 24845.0 103.054176 29642.0 103.075279 28057.0 105.044167 3418.0 105.069733 275992.0 107.048798 28018.0 107.085388 111491.0 108.337914 3184.0 109.064598 109506.0 109.101021 22478.0 111.080467 16957.0 115.053993 32146.0 116.061974 3929.0 117.069633 110318.0 119.085419 189436.0 121.064659 1665612.0 121.100754 36227.0 123.080254 212373.0 123.090599 5202.0 128.061829 80930.0 129.069595 150890.0 130.077438 27426.0 131.048538 3930.0 131.085434 195739.0 133.064651 44090.0 133.101181 84450.0 135.080276 102267.0 135.116501 28060.0 137.058441 4407.0 137.095993 26494.0 139.075424 3588.0 141.069687 135602.0 141.62001 3139.0 142.077545 60147.0 143.085358 319637.0 144.09285 17669.0 145.064819 33816.0 145.100967 272726.0 146.108826 18116.0 147.080414 95657.0 147.116653 261099.0 148.089294 3562.0 149.095947 35776.0 149.132568 28062.0 151.075806 5267.0 152.063019 3733.0 153.069733 21300.0 154.077606 31116.0 155.085342 168815.0 156.093353 18890.0 157.064499 19416.0 157.100967 159033.0 157.937042 4314.0 158.072113 7388.0 158.108627 4439.0 159.080322 72675.0 159.116623 113906.0 160.088455 3740.0 161.095764 78460.0 161.132523 31537.0 163.111572 129511.0 165.069839 24715.0 166.077286 16200.0 167.085312 104440.0 168.093842 24333.0 169.065414 4424.0 169.100967 164814.0 170.072998 6298.0 170.108109 6404.0 171.080353 86918.0 171.116638 85986.0 172.124405 36391.0 173.095932 122496.0 173.132263 45659.0 175.111511 62848.0 177.127304 8560.0 178.076614 15972.0 179.085281 49919.0 180.093002 23661.0 181.101074 94267.0 182.108871 17797.0 183.080048 7096.0 183.116547 109155.0 184.124252 4747.0 185.09584 69297.0 185.132126 75045.0 186.139572 6748.0 187.111435 85179.0 187.148041 16225.0 189.126785 23399.0 191.086472 8143.0 191.105881 13380.0 192.092499 30100.0 193.101059 64187.0 194.108673 28103.0 195.080978 6070.0 195.116669 74910.0 196.124603 14856.0 197.096588 34302.0 197.13208 56341.0 198.1409 4047.0 199.111618 29327.0 199.147934 18935.0 201.126968 26079.0 205.10054 25239.0 205.120895 8292.0 206.108749 16980.0 207.117035 83239.0 207.138275 15289.0 208.124069 19236.0 209.095993 14944.0 209.132019 145386.0 210.103333 5605.0 210.139847 22830.0 210.990067 5812.0 211.111969 28820.0 211.147293 40139.0 213.126587 27151.0 215.142502 8400.0 217.101517 7869.0 218.108749 8177.0 219.116348 23094.0 220.123489 8262.0 221.096039 4326.0 221.132294 49852.0 221.663498 3846.0 223.110931 18905.0 223.148148 30684.0 224.11882 5178.0 225.12706 60186.0 225.163589 27707.0 226.134476 4562.0 227.142517 29182.0 227.177658 4324.0 231.137589 17661.0 232.123962 5163.0 233.132111 23073.0 234.140778 6359.0 235.113052 7511.0 235.147308 31019.0 236.117599 4223.0 237.126999 20650.0 237.164032 4453.0 238.133621 5326.0 239.142715 57501.0 239.178574 13675.0 241.157547 12567.0 242.165268 7420.0 243.138138 6267.0 243.172943 3909.0 247.147522 28630.0 249.130707 6871.0 249.163345 106573.0 250.135773 4575.0 251.142502 89490.0 251.17865 36005.0 252.151123 33524.0 253.127335 6829.0 253.158173 208077.0 254.165665 4840.0 255.173996 4391.0 261.162567 20005.0 263.143738 8174.0 263.178528 20740.0 264.149872 4883.0 265.157654 35752.0 266.166016 19277.0 267.142151 10540.0 267.173767 275729.0 268.18158 130468.0 269.153625 21488.0 269.188904 168557.0 271.169281 5208.0 273.162781 22336.0 279.173737 116075.0 281.152832 36190.0 281.189545 55470.0 282.16037 18295.0 285.184723 20401.0 286.191376 8040.0 287.200165 60834.0 291.173523 104986.0 294.159698 6564.0 297.184113 316175.0 299.199066 5826.0 309.142975 5546.0 309.184204 313209.0 315.195007 41420.0 327.194733 475585.0 345.205231 593833.0 348.98703 3515.0 371.258667 6982.0 429.262024 5142.0 447.273285 414940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118969 PEPMASS=491.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=57524-89-7 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 INCHIAUX=FZCHYNWYXKICIO-FZNHGJLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118969 SCANS=16534 51.330841 2460.0 66.934372 2632.0 80.988167 2427.0 85.37793 2437.0 92.379189 2754.0 93.345917 2339.0 93.389107 2781.0 101.060623 84477.0 103.298264 2448.0 104.288849 2869.0 111.785927 2357.0 137.060913 4129.0 165.227463 2648.0 189.092453 3080.0 211.174789 4121.0 288.268707 2733.0 304.462036 2981.0 329.180389 2830.0 343.191406 39652.0 458.660645 3519.0 479.700745 2946.0 491.266205 5696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118970 PEPMASS=469.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=57524-89-7 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 INCHIAUX=FZCHYNWYXKICIO-FZNHGJLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118970 SCANS=16535 54.542728 2570.0 66.734489 2930.0 66.763077 2789.0 76.341713 2829.0 92.366592 3672.0 102.761963 2591.0 118.6362 2433.0 125.654747 2973.0 127.122093 2512.0 136.193192 3043.0 143.907394 2558.0 163.424545 3023.0 177.043365 4521.0 188.794724 3192.0 225.16362 12960.0 252.149872 5573.0 267.174133 4041.0 285.184753 3214.0 307.16684 3339.0 367.187347 500491.0 385.199738 10531.0 408.214325 15152.0 427.231598 11697.0 445.243774 4478.0 469.255341 1631932.0 487.26358 5565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118971 PEPMASS=481.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=57524-89-7 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C26H38O6/c1-4-5-6-22(31)32-26(21(30)15-27)12-10-19-18-8-7-16-13-17(28)9-11-24(16,2)23(18)20(29)14-25(19,26)3/h13,18-20,23,27,29H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1 INCHIAUX=FZCHYNWYXKICIO-FZNHGJLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118971 SCANS=16536 66.306023 2518.0 88.001556 2503.0 92.382553 3608.0 93.901001 2526.0 115.810028 2327.0 126.19931 2747.0 130.036148 3207.0 136.219589 2497.0 161.906555 2520.0 212.656708 2693.0 238.733643 2614.0 260.982605 2540.0 344.876526 5400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118972 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Reichstein S CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16?,17?,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-HMGFGKNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118972 SCANS=16537 55.018749 1098321.0 67.054878 1677013.0 69.070587 1433722.0 73.963989 276388.0 79.054863 5724233.0 81.070488 6492807.0 83.049767 4098639.0 91.054749 2992696.0 92.515846 233469.0 93.070442 3245685.0 95.049683 498320.0 95.085983 3148898.0 97.065323 58898240.0 104.296356 290381.0 105.070427 3584157.0 107.049187 402872.0 107.085938 2585321.0 109.065208 53738204.0 111.080551 333109.0 117.070198 1126263.0 119.085808 3323711.0 121.065292 1795739.0 121.10141 1177234.0 123.080589 6731901.0 125.060272 267585.0 127.70948 248816.0 129.070114 1046585.0 131.085815 2733966.0 133.064972 226975.0 133.101578 2135842.0 135.080475 861276.0 137.096832 439655.0 141.069977 329819.0 142.077515 291650.0 143.08548 2745836.0 144.093521 262298.0 145.100891 2872216.0 147.080551 544106.0 147.117004 2015097.0 149.096481 1004069.0 155.085953 1456090.0 157.101089 2341335.0 159.080109 306745.0 159.116989 3054854.0 161.096054 1099769.0 161.132385 952207.0 163.111542 1149532.0 168.093002 335923.0 169.101532 1969014.0 171.081039 285788.0 171.116699 2012756.0 173.096298 434856.0 173.132584 1615132.0 175.112183 439280.0 175.148514 419304.0 177.127579 1031454.0 181.101501 334043.0 183.116974 1575037.0 185.132492 1358137.0 187.111633 376951.0 187.148453 1050880.0 189.127502 427397.0 195.117432 978272.0 196.124634 274202.0 197.132568 1452739.0 199.148743 373125.0 201.12709 489683.0 203.142441 1085367.0 207.115891 339923.0 209.113068 875254.0 209.132126 1356587.0 211.14798 350404.0 215.143127 440363.0 223.148514 477781.0 225.163406 942894.0 235.148605 339965.0 243.174484 418564.0 251.180038 964658.0 253.158478 870896.0 253.193665 364995.0 269.190826 1892545.0 270.198547 354679.0 271.205139 995452.0 275.178345 294950.0 281.189667 394748.0 283.203827 281346.0 293.189301 1262537.0 293.923553 270715.0 299.200317 1350675.0 311.200562 4114221.0 317.209106 347180.0 329.211517 4932524.0 331.921936 244434.0 347.221405 81730016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118973 PEPMASS=381.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Reichstein S CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16?,17?,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-HMGFGKNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118973 SCANS=16538 58.443001 19908.0 58.827301 19794.0 59.702301 20912.0 91.527069 21322.0 92.410263 24762.0 93.222763 20523.0 99.223793 21002.0 126.719643 21671.0 175.63298 22449.0 211.302094 47255.0 337.32193 23458.0 350.074036 21727.0 381.18515 113234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118974 PEPMASS=345.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Reichstein S CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16?,17?,19+,20+,21+/m1/s1 INCHIAUX=WHBHBVVOGNECLV-HMGFGKNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118974 SCANS=16539 58.132179 2890.0 59.013439 4492.0 112.038452 2475.0 121.065804 6068.0 122.036728 2867.0 123.081642 39634.0 135.081467 12228.0 158.265564 2910.0 161.09726 3958.0 163.075836 5231.0 175.076187 9417.0 175.1138 4026.0 209.295242 6820.0 269.156189 21705.0 271.170776 35914.0 281.119995 6930.0 281.153992 46566.0 283.139038 4026.0 283.17038 30415.0 285.185913 205539.0 297.149017 40233.0 299.165283 734403.0 303.196014 16087.0 313.18103 868676.0 315.196625 32883.0 327.197113 86533.0 329.172852 3799.0 347.186462 96408.0 350.795288 2612.0 368.380341 2636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118975 PEPMASS=228.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chlorophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H10ClNO3/c1-15-9(13)6-12-10(14)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,12,14) INCHIAUX=DMKJJRYYEGTEFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118975 SCANS=16540 50.015629 29550.0 51.023399 108692.0 55.01833 6211.0 55.93486 23919.0 57.07008 2888.0 60.044819 5840.0 60.9841 2914.0 62.96347 3698.0 65.276253 2662.0 69.583878 2635.0 75.023308 16386.0 79.018059 43600.0 80.04158 2622.0 84.960007 2762.0 86.999733 251377.0 88.978851 2772.0 90.947639 11375.0 93.033386 5802.0 104.28373 3336.0 105.934189 4597.0 110.999573 17204.0 111.04406 5066.0 114.99469 26370.0 119.601311 2976.0 125.014816 6328.0 128.950531 11779.0 129.009918 74240.0 135.945999 3651.0 136.197296 4101.0 138.571747 3806.0 138.994415 5979945.0 139.004669 241880.0 146.960876 5291.0 152.026123 14396.0 157.005157 6750.0 163.93985 14242.0 168.020844 107018.0 181.950714 5277.0 182.036865 5068.0 186.031342 4645.0 186.956253 13280.0 196.015778 203476.0 210.030945 21110.0 228.041641 90114.0 228.231827 51770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118976 PEPMASS=250.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chlorophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H10ClNO3/c1-15-9(13)6-12-10(14)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,12,14) INCHIAUX=DMKJJRYYEGTEFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118976 SCANS=16541 54.805222 2032.0 57.440361 2169.0 57.66164 1989.0 113.519279 2056.0 128.672318 2008.0 146.423996 2019.0 155.142868 2054.0 169.433731 2075.0 185.927399 4288.0 203.937698 10748.0 208.942719 2532.0 209.279404 9179.0 220.410843 2060.0 224.927643 3341.0 226.952805 3217.0 232.629196 2176.0 250.023788 45512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118977 PEPMASS=226.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-chlorophenyl)carbonylamino]acetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H10ClNO3/c1-15-9(13)6-12-10(14)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3,(H,12,14) INCHIAUX=DMKJJRYYEGTEFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118977 SCANS=16542 53.854752 2288.0 60.800152 1846.0 62.865959 1976.0 65.246742 2065.0 66.750908 2618.0 92.389481 2427.0 92.920174 2929.0 94.083389 1874.0 118.670502 3063.0 120.045753 2983.0 122.894142 9457.0 136.909805 4135.0 141.912857 4440.0 150.011703 39987.0 169.489655 2054.0 194.00145 98700.0 226.028412 13601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118978 PEPMASS=255.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lysergole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(CO)C=C2c3cccc4[nH]cc(c34)CC21 INCHI=InChI=1S/C16H18N2O/c1-18-8-10(9-19)5-13-12-3-2-4-14-16(12)11(7-17-14)6-15(13)18/h2-5,7,10,15,17,19H,6,8-9H2,1H3/t10-,15-/m0/s1 INCHIAUX=BIXJFIJYBLJTMK-BONVTDFDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118978 SCANS=16543 51.320091 2960.0 55.934921 3908.0 64.043671 2846.0 67.355423 3031.0 68.648201 2719.0 70.065392 7664.0 74.369713 3383.0 74.45816 3198.0 78.253258 2790.0 94.065224 6175.0 96.080276 5684.0 129.069641 12565.0 130.064835 14834.0 135.307251 2848.0 142.065643 2992.0 144.080719 70130.0 153.069763 19646.0 154.064667 66953.0 155.073196 25566.0 156.08046 56929.0 165.06958 32146.0 166.077835 6053.0 167.072662 67560.0 167.086075 27549.0 168.080505 324332.0 170.097015 24636.0 179.071762 3062.0 179.085602 40668.0 180.080429 271108.0 181.089096 22549.0 182.083252 394105.0 183.091629 14477.0 183.912308 3535.0 184.112411 7729.0 185.046722 5927.0 191.072647 68458.0 192.080399 226564.0 193.070221 5737.0 193.088577 168439.0 194.096313 376374.0 195.089584 5281.0 195.10733 4318.0 196.114227 34662.0 197.107056 884913.0 201.921936 4572.0 204.080811 21055.0 205.088181 11688.0 206.076126 6642.0 206.096268 135053.0 207.090591 60698.0 208.095825 8529.0 208.112579 16923.0 209.106873 154133.0 209.129349 5446.0 210.091568 43426.0 212.106491 63661.0 213.591812 3549.0 213.921524 12615.0 221.107101 55351.0 222.115051 50006.0 223.122604 341673.0 224.107101 339968.0 224.130539 57679.0 225.138092 7471.0 235.121704 6024.0 237.137939 74531.0 239.091476 6820.0 239.117493 162693.0 240.125168 1167918.0 252.871658 5470.0 253.132889 6875.0 254.141312 7563.0 255.148697 6498559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118979 PEPMASS=426.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylth io)hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C21H23N5O3S/c1-11(2)28-15-8-6-14(7-9-15)20-24-16(12(3)29-20)10-30-21-25-17-18(26(21)5)22-13(4)23-19(17)27/h6-9,11H,10H2,1-5H3,(H,22,23,27) INCHIAUX=DZQHJSGGXCUACQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118979 SCANS=16544 59.04961 4376.0 65.038918 24372.0 66.738197 3714.0 69.033867 149085.0 73.94696 5672.0 91.054428 7123.0 92.049309 17793.0 104.277542 5795.0 106.811577 4251.0 119.039322 7567.0 119.04911 66345.0 120.044342 7144553.0 121.027977 44912.0 125.007698 4481.0 138.054367 15352.0 161.070694 21139.0 188.070404 8168231.0 197.049271 66615.0 229.097214 18116.0 230.117279 7317229.0 248.128494 4579.0 271.142944 30272.0 300.945526 4560.0 426.158417 617363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118980 PEPMASS=448.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylth io)hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C21H23N5O3S/c1-11(2)28-15-8-6-14(7-9-15)20-24-16(12(3)29-20)10-30-21-25-17-18(26(21)5)22-13(4)23-19(17)27/h6-9,11H,10H2,1-5H3,(H,22,23,27) INCHIAUX=DZQHJSGGXCUACQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118980 SCANS=16545 50.990601 3319.0 53.676239 3229.0 64.561249 3228.0 69.033958 35044.0 73.948189 3357.0 89.644737 3034.0 91.054459 4780.0 92.049606 3364.0 116.498192 3229.0 118.648117 3487.0 119.049347 18583.0 120.04438 1969600.0 157.959915 3510.0 161.070282 3907.0 188.070465 2379891.0 201.319199 3743.0 210.053345 5409.0 212.092758 3965.0 218.023056 69057.0 219.03096 320561.0 229.097183 5585.0 230.117355 217333.0 241.444 3738.0 406.093231 17476.0 448.140747 3268886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118981 PEPMASS=424.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-({5-methyl-2-[4-(methylethoxy)phenyl](1,3-oxazol-4-yl)}methylth io)hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C21H23N5O3S/c1-11(2)28-15-8-6-14(7-9-15)20-24-16(12(3)29-20)10-30-21-25-17-18(26(21)5)22-13(4)23-19(17)27/h6-9,11H,10H2,1-5H3,(H,22,23,27) INCHIAUX=DZQHJSGGXCUACQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118981 SCANS=16546 50.300861 2101.0 57.975239 15862.0 92.376534 2713.0 99.168457 2338.0 111.002777 2545.0 116.323013 2310.0 129.513412 2242.0 136.218262 3106.0 152.029373 19346.0 161.046921 13245.0 163.062637 3386.0 193.018921 87311.0 194.026855 331313.0 195.034622 120539.0 209.078278 5620.0 263.527008 2618.0 359.311676 3019.0 424.144287 86372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118982 PEPMASS=383.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-chlorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H23ClN2O2/c1-16-2-7-20-18(13-22(26)27-21(20)12-16)15-25-10-8-24(9-11-25)14-17-3-5-19(23)6-4-17/h2-7,12-13H,8-11,14-15H2,1H3 INCHIAUX=SWVQYIJFRLRPMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118982 SCANS=16547 51.023499 5306.0 56.04995 85548.0 57.05788 8405.0 58.065449 5428.0 63.023258 44407.0 65.038986 8711.0 66.046806 10902.0 68.049896 10596.0 70.065369 20194.0 71.060669 17925.0 72.98465 20108.0 83.060623 1560777.0 84.068443 113960.0 85.076279 140092.0 86.084198 5933.0 87.091751 7237.0 89.038689 556078.0 90.046463 72077.0 91.054337 9282.0 97.076073 260974.0 98.999573 230561.0 99.091797 17196.0 124.654831 9188.0 125.015244 23208872.0 125.377563 6777.0 128.061523 7206.0 129.069275 7818.0 130.06485 20801.0 131.085892 19460.0 138.0233 8530.0 145.064468 89237.0 147.080521 10853.0 154.041855 21963.0 159.080032 57729.0 161.060104 9251.0 163.099655 23855.0 166.041306 10105.0 168.057236 127205.0 170.073761 6834.0 170.09465 7305.0 173.059555 24546.0 174.067429 27761.0 174.09137 19157.0 175.074997 17709.0 186.092117 9728.0 187.076004 7869.0 188.106308 99275.0 200.072266 8037.0 202.085907 19021.0 203.094177 9344.0 208.07515 7790.0 209.084518 20992.0 210.092026 16610.0 212.069687 7482.0 214.085785 37803.0 215.095627 8252.0 216.101852 346327.0 226.08577 10026.0 228.100998 16554.0 229.134018 8674.0 234.104446 7989.0 255.112366 6739.0 257.128021 530265.0 258.136078 249399.0 281.476715 5125.0 297.067841 8256.0 303.212158 6183.0 310.857819 5517.0 347.172577 43724.0 383.151367 7926360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118983 PEPMASS=242.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(3-chlorophenyl)carbonylamino]acetate, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H,13,15) INCHIAUX=ATNIQYFSDQIEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118983 SCANS=16548 50.015579 48972.0 51.023441 156462.0 53.002682 5265.0 55.01833 7288.0 56.965382 4508.0 62.96352 12093.0 63.81889 2786.0 69.725479 2560.0 72.937431 5150.0 75.02327 18609.0 79.018013 69379.0 83.012947 3820.0 86.999763 497937.0 88.978683 3497.0 90.947838 3922.0 93.033508 4206.0 98.036713 4395.0 98.197807 3243.0 108.020813 5241.0 110.999222 32587.0 111.044006 11976.0 113.963867 6521.0 114.994537 41084.0 125.01535 14066.0 129.01001 156946.0 138.559692 3809.0 138.57103 15031.0 138.994446 7458926.0 139.420151 13670.0 141.95813 5801.0 152.025864 59535.0 157.00499 78204.0 159.969238 5305.0 168.020859 736106.0 185.984589 4147.0 186.031189 53728.0 196.015778 1111942.0 209.048889 3402.0 224.04689 66686.0 228.077347 5168.0 242.029053 5554.0 242.057419 160862.0 242.08403 6005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118984 PEPMASS=264.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(3-chlorophenyl)carbonylamino]acetate, chloride CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H,13,15) INCHIAUX=ATNIQYFSDQIEJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118984 SCANS=16549 59.049599 3957.0 64.621803 2253.0 66.745712 2045.0 83.066742 2278.0 92.385361 2415.0 118.662788 3541.0 129.033859 5043.0 136.21875 2805.0 138.994736 14482.0 157.980606 2403.0 160.075287 37795.0 162.091705 4204.0 178.050964 2455.0 179.956528 2795.0 188.070435 71369.0 206.081085 789229.0 208.156418 3101.0 208.176208 5538.0 211.946457 2719.0 220.097382 10394.0 232.01268 2802.0 263.941742 14477.0 264.039581 135548.0 264.122803 417253.0 295.355438 2345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118985 PEPMASS=435.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(2-methylpiperidyl)carbonyl]phenyl}(2,3,4-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)N2CCCCC2C)c(OC)c1OC INCHI=InChI=1S/C23H28N2O5/c1-15-9-7-8-14-25(15)23(27)16-10-5-6-11-18(16)24-22(26)17-12-13-19(28-2)21(30-4)20(17)29-3/h5-6,10-13,15H,7-9,14H2,1-4H3,(H,24,26) INCHIAUX=ZNLOZQFWYMUGDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118985 SCANS=16550 62.12999 2255.0 65.003601 2277.0 74.47921 2766.0 83.226067 2729.0 100.724457 2546.0 118.368088 3079.0 118.625351 2468.0 120.078278 13253.0 143.123169 2708.0 153.86731 2606.0 187.000397 5805.0 194.903854 3113.0 201.015747 33272.0 203.031342 39064.0 224.103378 4497.0 239.115158 27583.0 241.130798 164953.0 276.06189 21609.0 278.041748 5038.0 278.078369 3530.0 282.152313 2892.0 294.073486 17085.0 302.047119 3236.0 336.083679 4180.0 373.151855 3241.0 377.147461 59588.0 391.161499 14727.0 401.146149 10655.0 405.14032 32932.0 419.15564 10130.0 420.165222 4326.0 435.188293 2282497.0 477.082703 2891.0 582.132263 2789.0 684.037781 2913.0 690.578369 2583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118986 PEPMASS=413.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(2-methylpiperidyl)carbonyl]phenyl}(2,3,4-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)N2CCCCC2C)c(OC)c1OC INCHI=InChI=1S/C23H28N2O5/c1-15-9-7-8-14-25(15)23(27)16-10-5-6-11-18(16)24-22(26)17-12-13-19(28-2)21(30-4)20(17)29-3/h5-6,10-13,15H,7-9,14H2,1-4H3,(H,24,26) INCHIAUX=ZNLOZQFWYMUGDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118986 SCANS=16551 55.054871 26218.0 65.038673 3648.0 78.046593 14860.0 80.026176 13109.0 83.085793 26285.0 88.750481 3183.0 90.034103 8113.0 93.03363 19740.0 93.057472 49485.0 94.065353 15617.0 95.049004 4711.0 100.112137 855410.0 105.033333 4628.0 106.041344 18148.0 109.028633 14347.0 119.036697 7953.0 120.04425 44539.0 121.028473 21046.0 122.036598 6869.0 123.043991 32087.0 134.036545 14326.0 135.043808 12914.0 137.023315 4763.0 137.047287 18966.0 138.032303 3227.0 139.038864 49955.0 139.075302 7189.0 146.023605 340968.0 149.023712 15034.0 150.031052 14073.0 151.038895 178399.0 152.046661 66614.0 157.959091 3583.0 162.030762 51212.0 163.039337 13550.0 164.03363 3786.0 165.018768 15039.0 167.033905 205094.0 179.033783 450366.0 180.041702 152632.0 180.060165 4115.0 181.04921 7461.0 182.020981 3626.0 195.065186 2668836.0 195.773712 3588.0 196.074631 4614.0 197.044098 34707.0 198.052841 20734.0 209.082718 3871.0 212.070282 4630.0 214.049301 14382.0 214.086044 48568.0 222.054428 4638.0 224.070328 7227.0 225.077911 13764.0 228.065033 60333.0 230.878342 3466.0 233.94249 3977.0 235.063843 5462.0 236.070679 5064.0 238.048874 5551.0 240.064102 7157.0 242.080887 81845.0 243.087753 12028.0 245.068085 5622.0 252.065369 22330.0 253.073196 6489.0 256.060211 48864.0 263.057739 26739.0 266.044434 19416.0 268.059357 29621.0 270.075928 84029.0 280.059509 13740.0 281.067932 43750.0 282.07724 4147.0 284.055206 115443.0 298.071503 40115.0 299.078094 46375.0 308.880829 3522.0 308.918854 3239.0 312.659607 3933.0 314.101776 2781490.0 315.551208 3883.0 359.575623 3672.0 372.671234 3322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118987 PEPMASS=176.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-acetyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C11H13NO/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-12/h2-5H,6-8H2,1H3 INCHIAUX=JBPPSLURCSFQDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118987 SCANS=16552 56.747921 3532.0 65.786484 3311.0 72.044739 71557.0 72.04882 4678.0 77.038887 7541.0 79.054398 44210.0 80.941689 4062.0 91.054268 111935.0 91.060051 6492.0 93.069847 106532.0 97.007462 4884.0 100.789833 3844.0 103.053741 32147.0 105.069771 5926134.0 105.348022 4831.0 106.992027 7149.0 107.085487 81857.0 115.054039 173635.0 117.069687 1309026.0 119.072708 106764.0 125.002296 20461.0 132.080505 177150.0 133.69664 6146.0 134.096222 10394385.0 134.498642 7493.0 135.080505 64672.0 146.095535 32820.0 174.092667 5289.0 175.504776 5541.0 176.106674 7527329.0 176.7108 6523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118988 PEPMASS=198.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-acetyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C11H13NO/c1-9(13)12-7-6-10-4-2-3-5-11(10)8-12/h2-5H,6-8H2,1H3 INCHIAUX=JBPPSLURCSFQDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118988 SCANS=16553 52.357891 1807.0 53.939621 17834.0 57.084148 2013.0 60.027309 1748.0 62.690632 1807.0 63.127651 2056.0 63.729839 1819.0 70.942207 3164.0 74.247887 2255.0 74.931236 18149.0 82.393517 2128.0 86.973503 2055.0 88.952812 3669.0 104.284142 2203.0 105.954826 2606.0 106.678253 1996.0 115.964172 8568.0 118.650658 3006.0 124.062553 2395.0 126.955276 28626.0 132.08107 2822.0 133.949936 12118.0 133.968369 3120.0 144.96553 17343.0 156.966156 9453.0 157.963684 1983.0 158.914383 2150.0 174.98526 8775.0 198.088837 25236.0 211.247177 3397.0 241.681854 2021.0 333.036713 2199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118989 PEPMASS=335.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl]-4-oxo-4-phenylbutanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)CCC(=O)c1ccccc1 INCHI=InChI=1S/C21H22N2O2/c1-15-17(18-9-5-6-10-19(18)23-15)13-14-22-21(25)12-11-20(24)16-7-3-2-4-8-16/h2-10,23H,11-14H2,1H3,(H,22,25) INCHIAUX=GGDVLEZRUWOZCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118989 SCANS=16554 51.023449 9578.0 53.039261 8393.0 55.018318 11451.0 56.697632 6498.0 66.753967 8195.0 73.965881 7921.0 77.039101 39216.0 82.028809 8432.0 88.20739 6030.0 91.054367 75030.0 92.394203 7773.0 95.048943 31781.0 103.054169 138526.0 104.305328 7292.0 105.033417 5007728.0 105.069672 295916.0 109.119324 6197.0 115.054108 1103478.0 117.057404 36256.0 117.069687 590445.0 122.343147 5709.0 130.064957 58946.0 131.085144 60877.0 132.08046 24753.0 133.064651 3391100.0 141.069519 53487.0 142.065323 9931.0 143.049088 38182.0 143.0728 1128864.0 156.080795 12741.0 157.088715 49233.0 158.096268 11688197.0 160.076096 11385.0 161.059448 8759423.0 169.470963 6416.0 175.122711 706413.0 178.086151 57058.0 204.102188 15540.0 267.012604 7291.0 316.047272 6874.0 317.163971 182609.0 335.174561 1143110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118990 PEPMASS=357.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl]-4-oxo-4-phenylbutanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)CCC(=O)c1ccccc1 INCHI=InChI=1S/C21H22N2O2/c1-15-17(18-9-5-6-10-19(18)23-15)13-14-22-21(25)12-11-20(24)16-7-3-2-4-8-16/h2-10,23H,11-14H2,1H3,(H,22,25) INCHIAUX=GGDVLEZRUWOZCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118990 SCANS=16555 58.750408 7949.0 63.064411 9396.0 73.970383 9428.0 129.503021 8936.0 203.894806 9950.0 339.143799 14295.0 355.414948 12334.0 357.156525 22506980.0 358.9086 11030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118991 PEPMASS=333.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl]-4-oxo-4-phenylbutanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)CCC(=O)c1ccccc1 INCHI=InChI=1S/C21H22N2O2/c1-15-17(18-9-5-6-10-19(18)23-15)13-14-22-21(25)12-11-20(24)16-7-3-2-4-8-16/h2-10,23H,11-14H2,1H3,(H,22,25) INCHIAUX=GGDVLEZRUWOZCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118991 SCANS=16556 56.464371 2273.0 60.554211 2769.0 66.759712 2544.0 73.970413 2588.0 74.6856 2376.0 82.420792 2540.0 92.400436 2681.0 98.017883 3358.0 98.024673 57485.0 98.316322 2351.0 105.236038 2308.0 107.873596 2285.0 133.065689 31910.0 151.193344 2651.0 158.061066 89136.0 173.107925 9935.0 176.07193 4576.0 192.357544 2546.0 199.29921 2256.0 204.989853 2488.0 216.987976 3357.0 227.432098 2462.0 235.509399 2297.0 244.982285 3527.0 314.970306 3608.0 332.978638 3468.0 333.160553 127854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118992 PEPMASS=379.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl]-4-oxo-4-phenylbutanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)CCC(=O)c1ccccc1 INCHI=InChI=1S/C21H22N2O2/c1-15-17(18-9-5-6-10-19(18)23-15)13-14-22-21(25)12-11-20(24)16-7-3-2-4-8-16/h2-10,23H,11-14H2,1H3,(H,22,25) INCHIAUX=GGDVLEZRUWOZCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118992 SCANS=16557 61.325161 2529.0 92.411346 2522.0 112.985161 3403.0 118.965919 5564.0 143.007416 2203.0 146.961166 103600.0 158.061707 3334.0 174.956146 142283.0 221.750458 2641.0 242.943314 45291.0 242.986252 2740.0 333.161407 18017.0 378.981506 14250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118993 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=17199-29-0 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 INCHIAUX=IWYDHOAUDWTVEP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118993 SCANS=16558 79.100151 9769.0 87.007057 9243.0 93.034683 97154.0 104.290001 9077.0 105.034477 19616.0 107.050293 2133062.0 120.942101 9617.0 121.029602 258192.0 122.500801 9478.0 123.045013 9972.0 146.350937 8793.0 151.040146 3837834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118994 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=17199-29-0 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 INCHIAUX=IWYDHOAUDWTVEP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118994 SCANS=16559 50.474041 8004.0 56.475399 8703.0 66.93119 8374.0 69.044746 8638.0 92.788353 9265.0 104.296997 14752.0 106.993431 12525.0 107.050407 164484.0 121.029678 11813.0 121.240143 9240.0 127.330223 11188.0 151.040054 228102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118995 PEPMASS=303.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=17199-29-0 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 INCHIAUX=IWYDHOAUDWTVEP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118995 SCANS=16560 55.098751 2294.0 55.419689 1960.0 58.95295 2105.0 78.623543 2001.0 104.288147 3033.0 107.050636 3148.0 116.953873 2277.0 151.040054 42814.0 165.051605 2279.0 213.230713 2411.0 291.571136 2153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118996 PEPMASS=318.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-2-oxochromene-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc2cc(Br)ccc2oc1=O INCHI=InChI=1S/C12H9BrO4/c1-2-16-11(14)9-6-7-5-8(13)3-4-10(7)17-12(9)15/h3-6H,2H2,1H3 INCHIAUX=RXGDNKCWEKUYQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118996 SCANS=16561 51.188461 2010.0 64.67775 2123.0 65.956039 2411.0 66.741257 2546.0 66.755081 2165.0 74.637657 2584.0 89.808952 2139.0 97.534607 2655.0 102.858139 1899.0 121.965919 2632.0 136.212402 2924.0 260.951874 2763.0 307.240356 2511.0 310.067017 2474.0 318.956818 776930.0 319.187195 113949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118997 PEPMASS=296.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-2-oxochromene-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc2cc(Br)ccc2oc1=O INCHI=InChI=1S/C12H9BrO4/c1-2-16-11(14)9-6-7-5-8(13)3-4-10(7)17-12(9)15/h3-6H,2H2,1H3 INCHIAUX=RXGDNKCWEKUYQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118997 SCANS=16562 50.223782 2731.0 52.031078 2922.0 53.002628 7103.0 65.038757 4007.0 73.947273 2852.0 75.02314 65447.0 76.030899 57959.0 79.017754 3487.0 79.660019 3016.0 81.033783 5355.0 84.879501 3043.0 84.959152 3401.0 92.65239 3386.0 100.030586 28558.0 109.101051 4747.0 118.041389 31718.0 154.948532 17590.0 157.963165 3973.0 161.526276 3616.0 163.850113 3098.0 166.948746 914641.0 168.96376 4279.0 178.949173 19432.0 181.724701 3367.0 196.959824 14579.0 206.954651 116175.0 210.938797 3603.0 222.938385 773939.0 250.93277 207367.0 268.943604 9199943.0 270.085785 5876.0 270.947205 21414.0 296.974762 904035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118998 PEPMASS=294.993 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1ccc(Cl)cc1Cl)c1ccc(O)cc1O INCHI=InChI=1S/C14H10Cl2O3/c15-9-2-1-8(12(16)6-9)5-13(18)11-4-3-10(17)7-14(11)19/h1-4,6-7,17,19H,5H2 INCHIAUX=ISVZIHOQKCBQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118998 SCANS=16563 53.646721 2291.0 63.08831 2790.0 65.002998 5233.0 65.039337 4210.0 67.018463 4586.0 68.995293 5963.0 79.524963 2299.0 80.026672 23893.0 80.031464 3341.0 91.018837 648803.0 92.995827 3370.0 107.013893 14080.0 108.021767 80587.0 109.02961 69870.0 123.009499 3496.0 129.23674 3256.0 130.094727 3340.0 130.983215 3137.0 135.008789 388241.0 136.016785 26792.0 142.992218 3368.0 148.93959 2586.0 153.019363 174184.0 158.977539 54672.0 164.92746 6151.0 167.050049 4976.0 184.956482 20642.0 187.386017 2512.0 191.027435 2769.0 195.045395 16978.0 203.027527 21182.0 212.208771 3552.0 215.026901 128510.0 217.006638 50176.0 223.040924 6011.0 230.986832 36598.0 231.02211 92888.0 231.047012 4654.0 254.986725 5497.0 259.016876 451989.0 266.986176 3424.0 276.982117 11280.0 294.9935 1261534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010118999 PEPMASS=297.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1ccc(Cl)cc1Cl)c1ccc(O)cc1O INCHI=InChI=1S/C14H10Cl2O3/c15-9-2-1-8(12(16)6-9)5-13(18)11-4-3-10(17)7-14(11)19/h1-4,6-7,17,19H,5H2 INCHIAUX=ISVZIHOQKCBQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010118999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010118999 SCANS=16564 55.018539 4628.0 55.805401 2807.0 67.054771 4826.0 72.179138 2581.0 81.033821 20087.0 83.359131 2858.0 84.959862 40440.0 92.462807 2412.0 95.04924 14824.0 97.669983 2815.0 104.28302 3593.0 123.03447 5526.0 123.044052 114482.0 125.015823 3803.0 133.028458 4815.0 137.023331 356409.0 151.03891 14538.0 152.001953 5493.0 152.061859 60411.0 153.07016 6105.0 158.928238 24415.0 158.976242 535317.0 172.955826 11245.0 176.938354 21602.0 180.056885 3352.0 181.064697 771067.0 186.971024 45495.0 187.030701 58741.0 188.039169 10489.0 194.94873 10260.0 204.931793 3207.0 215.025681 245064.0 216.033447 136288.0 232.928345 24007.0 232.991852 18135.0 233.035675 5413.0 244.001968 2663.0 244.028107 105837.0 250.939407 16443.0 251.002213 714662.0 273.952789 3534.0 278.997009 155665.0 279.231201 3055.0 297.007538 963133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119000 PEPMASS=590.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-dichlorophenyl)-1-(2,4-dihydroxyphenyl)ethan-1-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1ccc(Cl)cc1Cl)c1ccc(O)cc1O INCHI=InChI=1S/C14H10Cl2O3/c15-9-2-1-8(12(16)6-9)5-13(18)11-4-3-10(17)7-14(11)19/h1-4,6-7,17,19H,5H2 INCHIAUX=ISVZIHOQKCBQSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119000 SCANS=16565 82.400612 2685.0 91.018799 25524.0 100.328484 3403.0 104.287453 3243.0 109.029739 3511.0 109.320702 3261.0 135.008881 42203.0 136.209656 2533.0 152.593231 3124.0 153.019547 15559.0 157.976166 3158.0 158.977036 2970.0 195.061356 2762.0 215.027466 12633.0 215.576065 2988.0 231.021439 6453.0 259.017334 59770.0 294.9935 146599.0 550.113464 2884.0 590.976257 3266.0 627.220398 2986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119001 PEPMASS=345.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(3-chloro-2-methylphenyl)amino]azamethylene}-1-(2-hydroxyethyl)-4-methyl-2 ,6-dioxohydropyridine-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1cccc(Cl)c1C INCHI=InChI=1S/C16H15ClN4O3/c1-9-11(8-18)15(23)21(6-7-22)16(24)14(9)20-19-13-5-3-4-12(17)10(13)2/h3-5,19,22H,6-7H2,1-2H3/b20-14- INCHIAUX=RSXQBPOUDUEDHQ-ZHZULCJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119001 SCANS=16566 65.014107 3468.0 65.998093 55870.0 66.034401 3058.0 68.995293 5214.0 76.01918 4820.0 77.013992 4803.0 79.029961 3238.0 86.024513 4064.0 89.945122 2801.0 91.030128 31385.0 92.416901 3095.0 94.029869 4404.0 105.046051 3024.0 107.02523 11675.0 112.985558 3362.0 119.025169 20947.0 120.032852 23713.0 121.004219 2884.0 121.040871 69593.0 130.040726 3444.0 130.992065 3430.0 133.040863 639993.0 134.036438 3459.0 135.020172 34391.0 137.035736 42439.0 138.151733 2904.0 140.026688 3839.0 148.028458 12351.0 148.0522 3761.0 149.03569 195711.0 150.04364 4468.0 151.014938 5327.0 162.03125 22710.0 166.006653 21598.0 174.031158 27316.0 175.051453 55110.0 177.053589 3021.0 180.017929 5461.0 188.04776 2400.0 193.062164 6397.0 200.046921 15291.0 201.023422 2963.0 204.041565 44399.0 207.065262 67745.0 215.038513 24156.0 218.056793 41508.0 222.066437 5698.0 242.586044 2869.0 273.043884 14184.0 278.985535 4346.0 280.982361 28798.0 290.075897 3253.0 301.049713 13404.0 304.984741 11535.0 317.070007 5671.0 324.980042 2827.0 345.076141 1111465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119002 PEPMASS=347.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[(3-chloro-2-methylphenyl)amino]azamethylene}-1-(2-hydroxyethyl)-4-methyl-2 ,6-dioxohydropyridine-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1cccc(Cl)c1C INCHI=InChI=1S/C16H15ClN4O3/c1-9-11(8-18)15(23)21(6-7-22)16(24)14(9)20-19-13-5-3-4-12(17)10(13)2/h3-5,19,22H,6-7H2,1-2H3/b20-14- INCHIAUX=RSXQBPOUDUEDHQ-ZHZULCJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119002 SCANS=16567 62.060421 17593.0 63.02343 5869.0 64.018608 3765.0 65.038933 58983.0 66.034203 18198.0 66.046753 5207.0 67.018082 14570.0 70.02903 30886.0 72.044601 9386.0 73.96357 4310.0 77.038979 5905.0 78.034119 31761.0 79.029312 4652.0 79.054367 9825.0 80.049568 23980.0 82.028847 9217.0 89.038673 100700.0 90.034073 7179.0 90.046387 5644.0 90.055122 4173.0 92.013161 4901.0 92.049507 16427.0 93.044777 57394.0 93.057259 22656.0 94.041229 7137.0 95.049004 5946.0 96.044243 6308.0 98.999397 29907.0 103.029213 32171.0 104.049347 69509.0 104.300667 4994.0 105.044548 23680.0 105.057091 31641.0 106.028862 16803.0 106.065063 1622039.0 107.023758 4921.0 107.060127 8101.0 107.072983 4332.0 108.044441 7460.0 109.039093 4414.0 111.055298 9185.0 113.015297 56203.0 117.046249 7563.0 117.057114 234576.0 118.028313 7027.0 118.052406 6371.0 119.023849 162540.0 119.060532 38159.0 120.045067 4820.0 120.055321 19650.0 121.039307 22724.0 122.035599 6286.0 123.043999 5464.0 123.054512 5002.0 124.007027 16896.0 125.015167 969982.0 126.010262 5277.0 128.026108 64464.0 131.073532 5402.0 132.044525 7590.0 133.039597 48473.0 133.075714 5928.0 134.023468 20349.0 134.070892 21191.0 135.055054 182052.0 136.050583 38990.0 137.034729 16474.0 140.001678 54237.0 140.026093 1575457.0 141.033829 8244721.0 143.026672 33085.0 145.313431 4277.0 146.071167 7540.0 147.05545 41661.0 148.050278 7032.0 148.063095 14898.0 149.034393 91402.0 149.070435 7735.0 150.029755 15810.0 150.066025 15300.0 151.050034 33271.0 152.026077 26072.0 153.021286 122480.0 155.070786 6130.0 157.998901 4436.0 158.012894 29411.0 159.018509 73257.0 159.054749 5297.0 160.051575 4565.0 161.03447 16508.0 161.057251 6655.0 162.06601 727152.0 163.031845 4061.0 163.049545 19545.0 164.025314 5623.0 164.045059 25626.0 165.054199 25140.0 166.041946 6924.0 166.064621 7779.0 167.045776 28615.0 167.072433 23089.0 168.021347 16871.0 168.068161 5772.0 174.06604 25728.0 175.049576 23808.0 176.04483 199064.0 177.065689 63069.0 178.061035 88507.0 179.059128 8977.0 180.068039 24597.0 181.051376 7580.0 188.026352 9394.0 189.066971 31949.0 190.060806 787540.0 191.041656 18539.0 191.067322 8917.0 194.070953 27160.0 195.078796 21933.0 202.045578 17811.0 202.060699 425744.0 203.03746 39141.0 204.021774 4630.0 207.076904 4712.0 208.064743 10854.0 208.086609 26659.0 213.021454 84579.0 215.037247 46529.0 220.07019 5550.0 221.082184 5016.0 222.065582 19765.0 222.089523 27217.0 223.073624 37662.0 224.0811 5681.0 230.047729 83919.0 231.029984 32241.0 235.047318 4791.0 237.111237 4517.0 239.091919 7401.0 240.031616 23082.0 241.015671 50013.0 243.031891 35283.0 249.085098 4337.0 250.083008 4701.0 251.092819 15282.0 256.053253 4699.0 257.057465 25587.0 258.04248 172184.0 259.02597 6839.0 266.08429 5668.0 266.115814 8785.0 267.087128 139238.0 268.025177 6683.0 268.095215 8461.0 276.051941 17412.0 277.084625 22791.0 278.08667 6274.0 279.091583 3919.0 284.058197 6563.0 284.090363 23372.0 285.056152 41970.0 286.036774 105146.0 293.102112 58518.0 294.109344 8731.0 301.083862 22093.0 303.066284 12790.0 304.045105 14108.0 311.069458 24992.0 311.112396 183771.0 312.052734 143697.0 312.119934 21042.0 313.055176 7560.0 314.05545 49164.0 329.079254 3058921.0 330.132721 17636.0 332.066223 55515.0 347.089813 3387390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119003 PEPMASS=369.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[(3-chloro-2-methylphenyl)amino]azamethylene}-1-(2-hydroxyethyl)-4-methyl-2 ,6-dioxohydropyridine-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1cccc(Cl)c1C INCHI=InChI=1S/C16H15ClN4O3/c1-9-11(8-18)15(23)21(6-7-22)16(24)14(9)20-19-13-5-3-4-12(17)10(13)2/h3-5,19,22H,6-7H2,1-2H3/b20-14- INCHIAUX=RSXQBPOUDUEDHQ-ZHZULCJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119003 SCANS=16568 56.849861 2531.0 56.86208 2093.0 66.758308 2204.0 68.624474 2258.0 73.969048 2626.0 90.278397 2268.0 104.308037 2709.0 134.751572 2539.0 141.032791 2737.0 165.054382 4008.0 166.918488 2442.0 184.200546 2418.0 238.038208 2651.0 241.528336 2610.0 256.049438 12036.0 335.089691 4026.0 349.105896 10453.0 369.071716 388794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119004 PEPMASS=335.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=strychnine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46 INCHI=InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1 INCHIAUX=QMGVPVSNSZLJIA-FVWCLLPLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119004 SCANS=16569 55.01836 21490.0 56.049889 20702.0 67.054466 12285.0 68.049782 7556.0 69.033722 4157.0 70.0653 5670.0 71.049316 3485.0 79.054283 20915.0 80.049538 14409.0 81.070007 21389.0 82.06514 4051.0 91.054153 20122.0 93.057373 4637.0 93.070137 24233.0 94.065231 17815.0 95.049057 19230.0 96.08062 13347.0 98.263702 3013.0 104.282333 3240.0 105.069962 12077.0 106.064987 16679.0 108.080902 39190.0 109.06427 4272.0 117.069473 3955.0 118.065071 13264.0 118.649048 4337.0 119.085068 5342.0 120.080643 3442.0 121.064667 11815.0 122.059868 31241.0 122.096153 6587.0 124.075691 23953.0 129.069321 12974.0 130.065063 21407.0 131.08551 3885.0 132.080231 4692.0 136.214218 3057.0 138.091202 3330.0 142.064194 3401.0 144.080673 70251.0 154.064362 4844.0 156.080582 128886.0 168.080536 28864.0 169.075424 11087.0 170.060471 4992.0 170.096054 15384.0 171.091324 12535.0 172.0746 4470.0 180.080338 19483.0 181.088776 4239.0 182.060562 6507.0 182.096649 19224.0 183.067261 6931.0 184.0755 616943.0 184.11171 14003.0 194.059769 14745.0 194.095871 58125.0 196.075302 43809.0 198.091171 56267.0 200.070435 5948.0 204.080811 6523.0 205.088989 4443.0 206.095963 20909.0 208.074951 4533.0 208.112305 4247.0 210.09166 25211.0 212.070145 6832.0 212.106155 13211.0 213.356323 3654.0 214.085312 7239.0 217.087814 5600.0 218.096085 16785.0 220.075531 87388.0 220.11171 26433.0 221.081863 12661.0 222.090973 176573.0 222.126343 10465.0 224.107651 4673.0 230.097244 4881.0 232.111893 11497.0 233.083252 3711.0 234.090775 85916.0 234.12735 15840.0 235.136154 3528.0 236.106293 15000.0 236.142792 4885.0 237.100784 5584.0 238.085693 5743.0 244.110703 14266.0 246.092056 25617.0 246.127045 20187.0 247.098358 4158.0 248.106339 46500.0 248.138168 5860.0 250.08345 3661.0 250.122864 5399.0 257.083405 6139.0 259.098877 4560.0 260.10614 12688.0 260.140869 3640.0 261.113892 16743.0 262.122223 88047.0 264.101349 291532.0 264.133728 16295.0 266.118286 35260.0 272.106323 59281.0 274.121979 34130.0 278.118591 4846.0 278.1539 6071.0 280.134399 4060.0 280.522888 3276.0 288.138855 6071.0 289.132446 18678.0 290.117371 43511.0 290.149994 6434.0 292.132111 20428.0 306.149475 21465.0 307.143829 96846.0 335.174713 6166318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119005 PEPMASS=498.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sodium taurodeoxycholate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119005 SCANS=16570 55.01902 3290.0 55.747429 3074.0 70.209686 3271.0 79.957253 501568.0 80.965103 177076.0 80.969933 3599.0 82.388657 3662.0 94.980782 8092.0 100.172157 3103.0 101.183182 3681.0 101.385513 2992.0 104.276939 2953.0 106.981018 311663.0 115.293221 3889.0 124.007507 406028.0 134.332077 3376.0 135.757538 3443.0 173.458771 3381.0 237.821945 3595.0 300.327423 3224.0 355.263916 30216.0 358.632538 3589.0 371.258759 3529.0 414.300842 12179.0 416.321167 3949.0 498.29007 5084871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119006 PEPMASS=500.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sodium taurodeoxycholate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119006 SCANS=16571 53.03915 4959.0 55.018379 2917.0 55.05476 30027.0 57.07048 3404.0 67.054642 58546.0 69.070419 21093.0 70.404404 2838.0 71.588127 2605.0 73.359619 2853.0 79.054573 55386.0 81.070168 112597.0 82.37896 3485.0 83.04924 4505.0 83.085953 29133.0 83.926231 3091.0 85.064987 4915.0 91.054359 37374.0 93.069992 94026.0 95.08564 98098.0 97.101257 5299.0 105.069901 77176.0 107.085564 104334.0 108.011452 30446.0 109.064919 3837.0 109.101227 69850.0 117.069557 5690.0 118.624001 2882.0 119.08564 76618.0 121.101181 70921.0 123.080627 4156.0 123.116837 5957.0 126.021988 318778.0 129.06987 4274.0 131.085419 32423.0 133.101257 75663.0 135.116913 68508.0 137.095795 3923.0 143.085556 18485.0 145.101059 59700.0 147.116714 68117.0 149.096146 16621.0 149.132843 34646.0 151.111603 3260.0 155.084824 11505.0 157.101135 30801.0 159.116989 61783.0 161.094849 3941.0 161.132507 53263.0 163.110962 6680.0 163.147476 14144.0 169.10144 21864.0 171.116455 22774.0 173.095596 5489.0 173.132324 34897.0 175.111847 5877.0 175.148849 20716.0 177.126862 17939.0 181.748322 3190.0 183.116577 23457.0 185.132233 19224.0 185.70462 3261.0 187.148026 31551.0 189.126907 5156.0 189.163284 15124.0 191.142853 4196.0 196.124222 5512.0 197.132416 14232.0 199.147781 13491.0 201.163223 32899.0 203.142838 11528.0 203.179337 6127.0 208.064713 32386.0 211.147812 27080.0 213.163361 17746.0 215.179474 45986.0 220.167801 3166.0 225.163467 14391.0 227.178635 11605.0 229.15799 19344.0 229.194824 12819.0 231.173416 3265.0 234.079346 3188.0 239.178955 12894.0 239.677826 3466.0 241.193542 3309.0 243.174286 6486.0 297.221008 5756.0 297.257355 5204.0 302.142212 4778.0 316.158691 3899.0 321.257172 34429.0 328.15744 5431.0 339.267944 91713.0 342.171906 6815.0 354.172058 16204.0 356.186279 4611.0 366.309052 3341.0 367.19812 3520.0 382.203369 10989.0 464.282745 852529.0 482.296051 20353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119007 PEPMASS=522.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sodium taurodeoxycholate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33) INCHIAUX=AWDRATDZQPNJFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119007 SCANS=16572 51.794559 3369.0 64.606758 3529.0 67.054642 7753.0 69.070389 5177.0 69.895393 3269.0 78.81015 3378.0 79.054413 17100.0 81.070099 35193.0 82.375832 3323.0 83.08564 5743.0 90.711617 3037.0 91.054916 4344.0 93.070251 23298.0 95.085663 24245.0 97.101807 3452.0 98.060249 6356.0 105.069633 23858.0 107.085709 32339.0 109.101158 14446.0 111.080139 5919.0 112.971626 3156.0 117.06971 4076.0 119.086128 25765.0 121.101288 20146.0 123.08036 12910.0 125.096169 4254.0 130.977295 32514.0 131.08548 13085.0 133.100647 25307.0 135.116898 20822.0 143.085526 14758.0 145.101059 29205.0 147.117004 12932.0 148.003891 1655845.0 149.096985 3593.0 149.132645 5947.0 151.111359 4544.0 155.085739 5142.0 157.101212 14913.0 157.934402 3528.0 159.116852 27596.0 161.132065 6107.0 163.111237 3565.0 169.100998 4792.0 171.117645 5437.0 173.133102 16571.0 175.148636 5764.0 183.11763 4132.0 185.132248 16226.0 187.147751 13825.0 197.131805 6846.0 199.147873 17701.0 201.16362 5740.0 207.619507 3074.0 207.638809 16629.0 211.148483 16136.0 213.16452 15428.0 215.178833 6631.0 225.164139 14202.0 227.179443 5929.0 229.158798 11825.0 239.179443 5386.0 269.029175 3175.0 294.532501 3508.0 297.221771 15667.0 321.259033 13900.0 339.268097 5009.0 361.249542 32439.0 379.261383 30497.0 397.271027 684331.0 468.252655 4100.0 486.264526 1045110.0 504.275299 1645648.0 522.286072 742216.0 540.275269 4042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119008 PEPMASS=385.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-[(2-methoxyphenyl)carbonyl]piperazinyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(C(=O)c3ccccc3OC)CC2)cc1OC INCHI=InChI=1S/C21H24N2O5/c1-26-17-7-5-4-6-16(17)21(25)23-12-10-22(11-13-23)20(24)15-8-9-18(27-2)19(14-15)28-3/h4-9,14H,10-13H2,1-3H3 INCHIAUX=PPJFQUVPDBWDNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119008 SCANS=16573 50.015732 7508.0 51.023609 18392.0 53.03912 118806.0 53.30666 2739.0 55.01836 7295.0 60.800892 2796.0 65.039131 17721.0 66.046768 48061.0 67.054604 5015.0 68.997437 19672.0 69.033989 4824.0 77.038681 33527.0 79.017952 4764.0 79.05455 285114.0 81.033783 37339.0 81.070374 29278.0 82.041634 7023.0 91.054031 5935.0 92.025787 70108.0 93.033318 3940.0 94.04142 81561.0 95.049179 83873.0 98.0364 22480.0 105.033501 41410.0 105.044518 22610.0 107.012787 3337.0 107.049103 40193.0 109.028488 35110.0 109.064781 90512.0 111.007767 23150.0 112.745003 2690.0 120.020622 11907.0 121.028557 17606.0 122.036171 122185.0 126.031258 61659.0 127.892311 3238.0 134.639343 2963.0 135.044022 3867211.0 137.023331 5860.0 137.059875 6074.0 138.031036 20474.0 141.054504 14288.0 154.026245 6262.0 155.070297 113350.0 155.084381 3965.0 165.054596 3811578.0 192.83403 3011.0 385.175079 96365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119009 PEPMASS=407.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxyphenyl 4-[(2-methoxyphenyl)carbonyl]piperazinyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N2CCN(C(=O)c3ccccc3OC)CC2)cc1OC INCHI=InChI=1S/C21H24N2O5/c1-26-17-7-5-4-6-16(17)21(25)23-12-10-22(11-13-23)20(24)15-8-9-18(27-2)19(14-15)28-3/h4-9,14H,10-13H2,1-3H3 INCHIAUX=PPJFQUVPDBWDNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119009 SCANS=16574 70.078583 3238.0 83.194237 2943.0 90.954033 2684.0 92.382851 3295.0 103.470123 2935.0 104.289459 3756.0 136.21875 3181.0 195.437302 3188.0 197.912994 2880.0 245.225525 3514.0 251.264603 2709.0 292.310333 3035.0 392.133148 5859.0 407.157379 4878952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119010 PEPMASS=452.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxyindol-3-yl)ethyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetamid e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)C(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2c1 INCHI=InChI=1S/C28H25N3O3/c1-31-24-11-7-6-10-21(24)25(26(31)18-8-4-3-5-9-18)27(32)28(33)29-15-14-19-17-30-23-13-12-20(34-2)16-22(19)23/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,33) INCHIAUX=NNIGFZPZRIVZTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119010 SCANS=16575 63.44738 3123.0 65.807671 3064.0 73.943176 5719.0 74.463074 3505.0 79.946548 3511.0 91.054291 5851.0 95.349792 3316.0 101.1325 3981.0 128.04953 26941.0 131.072449 15439.0 143.072952 21788.0 144.079865 5745.0 146.059784 29650.0 158.059158 4290.0 159.067978 85785.0 159.843246 3578.0 165.069794 69284.0 174.091217 291387.0 178.077637 95167.0 179.08548 125925.0 189.100708 5523.0 191.07283 97721.0 193.067291 11252.0 193.088531 43766.0 204.080658 112678.0 205.088531 228158.0 205.110062 8203.0 206.09613 215698.0 208.111984 116971.0 217.097488 38257.0 218.096573 5516.0 219.067673 278146.0 227.081314 5102.0 233.082932 32396.0 234.09111 8930704.0 244.053467 4187.0 244.110672 4002.0 299.059692 7815.0 420.678497 3489.0 424.201843 6852.0 434.184662 62288.0 452.196228 67339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119011 PEPMASS=474.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxyindol-3-yl)ethyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetamid e CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)C(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2c1 INCHI=InChI=1S/C28H25N3O3/c1-31-24-11-7-6-10-21(24)25(26(31)18-8-4-3-5-9-18)27(32)28(33)29-15-14-19-17-30-23-13-12-20(34-2)16-22(19)23/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,33) INCHIAUX=NNIGFZPZRIVZTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119011 SCANS=16576 73.462799 2892.0 73.944061 3517.0 81.659821 2648.0 92.368233 4067.0 104.27359 4411.0 118.637733 3672.0 137.262375 2928.0 168.04126 5203.0 208.363403 11328.0 208.383774 3879.0 220.11203 3325.0 239.078873 11815.0 266.952454 3327.0 459.155762 17410.0 471.513885 4951.0 474.178345 4235933.0 476.860474 5686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119012 PEPMASS=496.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxyindol-3-yl)ethyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetamid e CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)C(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2c1 INCHI=InChI=1S/C28H25N3O3/c1-31-24-11-7-6-10-21(24)25(26(31)18-8-4-3-5-9-18)27(32)28(33)29-15-14-19-17-30-23-13-12-20(34-2)16-22(19)23/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,33) INCHIAUX=NNIGFZPZRIVZTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119012 SCANS=16577 60.584541 2305.0 66.744423 2932.0 71.202431 2304.0 73.95713 3158.0 81.064583 2715.0 82.399986 2723.0 104.286217 2903.0 118.658539 2974.0 120.596939 2455.0 144.046112 19013.0 157.976318 2740.0 204.081924 43294.0 218.062271 20982.0 231.032684 2589.0 258.914276 3345.0 450.182251 308965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119013 PEPMASS=450.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxyindol-3-yl)ethyl]-2-(1-methyl-2-phenylindol-3-yl)-2-oxoacetamid e CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)C(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2c1 INCHI=InChI=1S/C28H25N3O3/c1-31-24-11-7-6-10-21(24)25(26(31)18-8-4-3-5-9-18)27(32)28(33)29-15-14-19-17-30-23-13-12-20(34-2)16-22(19)23/h3-13,16-17,30H,14-15H2,1-2H3,(H,29,33) INCHIAUX=NNIGFZPZRIVZTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119013 SCANS=16578 55.16127 3440.0 61.294411 3145.0 80.931503 2931.0 82.402161 3669.0 85.225067 3252.0 92.380234 3954.0 116.050491 7598.0 117.034592 4641.0 128.050766 19215.0 130.066513 4754.0 130.124557 3218.0 131.037628 18651.0 144.04541 568361.0 145.053116 70988.0 146.06134 7678.0 147.032562 5604.0 148.038177 3164.0 157.053345 56643.0 157.975647 4306.0 158.060654 34782.0 159.032745 30558.0 160.040344 30684.0 169.040756 3500.0 172.040695 13341.0 172.063812 16973.0 188.831604 3099.0 192.08223 3581.0 198.043167 4510.0 200.059143 4396.0 201.065857 3889.0 203.074142 17057.0 204.08194 1110595.0 206.097336 72600.0 207.069351 31965.0 213.066559 5172.0 215.082993 37343.0 218.061172 566776.0 220.07843 7056.0 222.092773 21927.0 232.077179 3743.0 232.10231 3216.0 233.085083 5167.0 234.055817 7835.0 234.093063 5553.0 236.109772 3854.0 246.055878 28355.0 248.072235 40190.0 248.107758 16671.0 249.104904 6659.0 251.060532 3684.0 253.409241 3934.0 258.08139 3381.0 261.078491 5392.0 264.068207 4334.0 266.081207 14621.0 273.105042 4033.0 277.098145 260953.0 291.1138 13084.0 352.681854 3633.0 435.158905 232162.0 450.182678 3682869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119014 PEPMASS=364.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(phenylmethoxy)phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC INCHI=InChI=1S/C22H21NO4/c1-25-20-13-8-17(14-21(20)26-2)22(24)23-18-9-11-19(12-10-18)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,23,24) INCHIAUX=VBCMXIZVHOISSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119014 SCANS=16579 53.03915 16531.0 55.01833 3109.0 59.049599 3225.0 65.039009 125052.0 66.046707 5211.0 66.740921 3706.0 68.997597 4938.0 77.038643 3704.0 79.054558 67556.0 80.522118 3370.0 81.03376 5023.0 81.070084 5450.0 82.04158 3998.0 91.054413 3346567.0 94.041473 34589.0 95.013168 3543.0 98.036232 6439.0 102.217453 3023.0 105.033127 4071.0 107.04908 21287.0 108.056374 3320.0 109.028358 59066.0 109.065102 32363.0 111.007782 4053.0 122.03611 42905.0 124.051903 414002.0 126.03083 23418.0 133.072678 3062.0 133.085495 3910.0 136.204117 3558.0 139.075348 143473.0 141.054581 4576.0 151.075775 3541.0 155.070236 34679.0 165.054565 1107818.0 166.061813 5699.0 214.098114 4739.0 229.122086 4261.0 241.370804 3505.0 340.940094 3158.0 364.153839 1780887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119015 PEPMASS=386.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(phenylmethoxy)phenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC INCHI=InChI=1S/C22H21NO4/c1-25-20-13-8-17(14-21(20)26-2)22(24)23-18-9-11-19(12-10-18)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,23,24) INCHIAUX=VBCMXIZVHOISSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119015 SCANS=16580 55.622211 2774.0 66.738731 2459.0 73.95105 3709.0 74.011803 2402.0 82.393791 3334.0 88.035202 2443.0 104.279778 2457.0 169.116852 2656.0 205.710373 3002.0 291.928894 2752.0 295.079834 20711.0 349.725311 2633.0 386.136078 1714403.0 404.241089 3078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119016 PEPMASS=398.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(phenylmethoxy)phenyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC INCHI=InChI=1S/C22H21NO4/c1-25-20-13-8-17(14-21(20)26-2)22(24)23-18-9-11-19(12-10-18)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,23,24) INCHIAUX=VBCMXIZVHOISSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119016 SCANS=16581 52.284191 2336.0 54.504879 2188.0 68.995216 2339.0 69.615898 2453.0 73.961617 4071.0 76.832733 2466.0 161.082184 2542.0 175.933838 2058.0 263.056396 2790.0 280.380035 2609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119017 PEPMASS=362.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(phenylmethoxy)phenyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC INCHI=InChI=1S/C22H21NO4/c1-25-20-13-8-17(14-21(20)26-2)22(24)23-18-9-11-19(12-10-18)27-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,23,24) INCHIAUX=VBCMXIZVHOISSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119017 SCANS=16582 60.88678 2607.0 66.754501 2633.0 72.507294 2457.0 74.51017 2745.0 78.034409 4593.0 78.884148 2856.0 106.029716 3365.0 108.021263 12262.0 117.881073 2270.0 118.029907 53013.0 123.008469 3801.0 126.348824 2389.0 130.950714 2703.0 134.024796 116188.0 137.334091 2719.0 148.040314 9797.0 197.048157 2977.0 197.084244 29239.0 213.04303 26877.0 225.043625 10369.0 226.050171 2862.0 227.058655 9685.0 228.066177 37987.0 240.030853 3143.0 241.038162 248816.0 256.061829 147164.0 271.085144 612438.0 309.653839 2677.0 362.139313 46090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119018 PEPMASS=554.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C29H32BrNO5/c1-5-35-23-14-19(13-20(30)27(23)33)25-24(28(34)36-12-11-18-9-7-6-8-10-18)17(2)31-21-15-29(3,4)16-22(32)26(21)25/h6-10,13-14,25,31,33H,5,11-12,15-16H2,1-4H3 INCHIAUX=LQJYTRZVKSKKGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119018 SCANS=16583 53.039169 6710.0 76.142227 3998.0 79.054657 43736.0 82.390778 4602.0 103.054314 34578.0 104.33136 3433.0 105.069939 427511.0 108.266899 3597.0 122.060043 51684.0 134.05986 5179.0 150.054962 351639.0 157.961395 3876.0 160.039734 21397.0 178.049881 1546000.0 188.106903 104855.0 189.114517 4746.0 190.086136 4097.0 190.122879 19323.0 204.06517 24121.0 208.726593 5287.0 208.746277 7697.0 215.202026 3686.0 216.10173 224264.0 218.080902 4581.0 234.11232 5608125.0 268.061707 6235.0 268.132538 6675.0 281.602448 3804.0 308.126282 5107.0 324.121948 27685.0 338.174744 3740443.0 373.423248 3908.0 374.039124 5629.0 432.080048 49566.0 554.121094 17543.0 562.769348 4451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119019 PEPMASS=552.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C29H32BrNO5/c1-5-35-23-14-19(13-20(30)27(23)33)25-24(28(34)36-12-11-18-9-7-6-8-10-18)17(2)31-21-15-29(3,4)16-22(32)26(21)25/h6-10,13-14,25,31,33H,5,11-12,15-16H2,1-4H3 INCHIAUX=LQJYTRZVKSKKGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119019 SCANS=16584 78.918648 3428802.0 80.797783 3697.0 82.907097 3392.0 94.065536 3535.0 146.097534 3576.0 150.055832 3634.0 154.847244 3121.0 162.05545 6760.0 166.128754 3501.0 170.097473 53475.0 172.076401 99027.0 185.931976 831631.0 186.093475 15804.0 186.939697 479860.0 188.107834 584310.0 201.926971 4792.0 214.087128 19044.0 214.971313 181072.0 216.066177 50670.0 219.091492 3850.0 231.090607 4953.0 232.097305 76474.0 238.052048 7319.0 278.118195 5895.0 293.106415 26510.0 294.114655 15066.0 306.076965 4397.0 320.091919 4612.0 320.129364 16793.0 321.101501 22769.0 322.110657 3770.0 323.648987 3704.0 336.161072 86401.0 374.039825 21952.0 386.004669 53008.0 400.017059 5716.0 401.030426 4927.0 402.032166 5803.0 430.065002 25542.0 448.076965 4014.0 508.077301 4798.0 552.139954 2884378.0 1044.656372 4878.0 1060.600464 4255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119020 PEPMASS=576.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C29H32BrNO5/c1-5-35-23-14-19(13-20(30)27(23)33)25-24(28(34)36-12-11-18-9-7-6-8-10-18)17(2)31-21-15-29(3,4)16-22(32)26(21)25/h6-10,13-14,25,31,33H,5,11-12,15-16H2,1-4H3 INCHIAUX=LQJYTRZVKSKKGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119020 SCANS=16585 60.529961 3149.0 82.387993 3364.0 105.070091 14872.0 136.185806 3570.0 145.383682 2983.0 168.955948 3308.0 209.471634 6387.0 215.735626 3236.0 220.601379 2793.0 547.095276 4334.0 576.135742 2958148.0 579.739563 3463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119021 PEPMASS=598.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C29H32BrNO5/c1-5-35-23-14-19(13-20(30)27(23)33)25-24(28(34)36-12-11-18-9-7-6-8-10-18)17(2)31-21-15-29(3,4)16-22(32)26(21)25/h6-10,13-14,25,31,33H,5,11-12,15-16H2,1-4H3 INCHIAUX=LQJYTRZVKSKKGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119021 SCANS=16586 60.372349 2482.0 62.227169 2652.0 64.994568 2521.0 65.400414 2568.0 66.748093 2451.0 68.257027 2827.0 74.506554 2850.0 75.642052 2722.0 78.918663 102322.0 86.016548 2896.0 92.382149 3327.0 98.473213 2606.0 101.814392 2581.0 104.291412 3272.0 112.702759 2563.0 116.868134 2781.0 118.661247 3124.0 140.86084 2700.0 145.941132 3909.0 185.931656 11079.0 186.94075 3310.0 188.10791 18801.0 198.741608 2976.0 247.387939 3127.0 279.138306 2595.0 552.140442 66528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119022 PEPMASS=234.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-5-hydroxy-1-(2-hydroxyethyl)-2-methylindole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCO)c2ccc(O)cc12 INCHI=InChI=1S/C13H15NO3/c1-8-13(9(2)16)11-7-10(17)3-4-12(11)14(8)5-6-15/h3-4,7,15,17H,5-6H2,1-2H3 INCHIAUX=GREBWDHJEBOBJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119022 SCANS=16587 65.448082 2399.0 65.936302 2569.0 73.967659 2762.0 82.437157 2663.0 84.95993 29734.0 87.044273 128927.0 89.657593 2706.0 90.487648 2783.0 103.054993 3192.0 104.304657 3067.0 105.070023 11476.0 107.0495 3377.0 107.119476 2458.0 120.080658 24296.0 129.069641 23117.0 130.065308 5271.0 131.04953 4341.0 131.072952 64524.0 133.052429 69229.0 133.063309 6986.0 140.663437 3242.0 145.064865 3483.0 146.059906 52059.0 146.096344 194506.0 147.06781 318110.0 148.075607 267363.0 156.08078 22584.0 159.067719 86131.0 160.075577 130325.0 160.090439 4110.0 167.47081 2653.0 172.076736 3256.0 173.083633 4068.0 174.091324 743412.0 175.062347 6722.0 178.086151 4973.0 191.093613 33122.0 192.101776 1798051.0 199.096237 3113.0 210.95015 6016.0 216.101608 3638.0 228.961548 2970.0 232.185257 3247.0 234.112244 2555633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119023 PEPMASS=256.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-5-hydroxy-1-(2-hydroxyethyl)-2-methylindole CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCO)c2ccc(O)cc12 INCHI=InChI=1S/C13H15NO3/c1-8-13(9(2)16)11-7-10(17)3-4-12(11)14(8)5-6-15/h3-4,7,15,17H,5-6H2,1-2H3 INCHIAUX=GREBWDHJEBOBJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119023 SCANS=16588 77.958672 1963.0 84.959793 11713.0 104.303146 3173.0 120.165329 2547.0 138.31987 1955.0 158.188293 2533.0 158.927856 3611.0 176.937943 4932.0 183.666504 2386.0 232.928101 8394.0 250.935944 2390.0 256.094269 234562.0 274.104553 10609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119024 PEPMASS=278.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-5-hydroxy-1-(2-hydroxyethyl)-2-methylindole CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCO)c2ccc(O)cc12 INCHI=InChI=1S/C13H15NO3/c1-8-13(9(2)16)11-7-10(17)3-4-12(11)14(8)5-6-15/h3-4,7,15,17H,5-6H2,1-2H3 INCHIAUX=GREBWDHJEBOBJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119024 SCANS=16589 62.56213 1901.0 66.143799 2023.0 69.705948 2015.0 73.970047 2449.0 104.308372 2708.0 117.076889 2076.0 118.635918 2175.0 136.24176 2589.0 138.205307 2006.0 177.772247 2202.0 185.448471 2147.0 187.064087 11824.0 208.866028 7644.0 232.098389 3502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119025 PEPMASS=409.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-({4-[(4-methoxyphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)cc4)CC3)c2c1 INCHI=InChI=1S/C24H28N2O4/c1-3-29-21-8-9-23-22(15-21)19(14-24(27)30-23)17-26-12-10-25(11-13-26)16-18-4-6-20(28-2)7-5-18/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=IGQOSHNIDKUQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119025 SCANS=16590 50.015709 8276.0 51.02351 16718.0 51.782551 3166.0 52.031509 5515.0 53.03907 21849.0 55.01823 4530.0 65.039047 38298.0 66.738281 4256.0 77.038887 26237.0 78.041634 8804.0 78.046677 196204.0 81.0336 21239.0 82.812714 3624.0 83.060707 34688.0 84.068573 7567.0 90.04631 4134.0 91.05439 436355.0 93.070122 36172.0 95.04937 58191.0 103.054398 7408.0 105.044792 19166.0 106.041153 72320.0 120.719978 17448.0 121.064842 15878836.0 121.412117 12832.0 287.13913 35905.0 388.296417 4436.0 409.213776 56059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119026 PEPMASS=431.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-({4-[(4-methoxyphenyl)methyl]piperazinyl}methyl)chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)cc4)CC3)c2c1 INCHI=InChI=1S/C24H28N2O4/c1-3-29-21-8-9-23-22(15-21)19(14-24(27)30-23)17-26-12-10-25(11-13-26)16-18-4-6-20(28-2)7-5-18/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=IGQOSHNIDKUQAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119026 SCANS=16591 52.394051 2247.0 56.333431 2460.0 72.019386 2534.0 78.77594 2548.0 82.393539 2733.0 85.896309 2329.0 92.371162 3069.0 97.272293 2613.0 106.426781 2457.0 109.40226 2456.0 320.658325 2604.0 431.193939 324063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119027 PEPMASS=267.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=COUMESTROL CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119027 SCANS=16592 50.34404 2754.0 51.74091 2775.0 60.21386 3084.0 66.66436 2665.0 91.018707 92417.0 92.378059 4285.0 101.568283 3035.0 111.125809 2948.0 111.928833 2809.0 117.034668 3472.0 127.017372 3308.0 132.022614 4199.0 135.008728 215407.0 139.055557 16927.0 141.034622 21047.0 145.02951 4364.0 147.01004 3641.0 153.019287 113457.0 153.032425 4419.0 155.050003 4658.0 155.828552 3541.0 167.050079 132014.0 169.030289 14990.0 171.04541 5798.0 173.024063 4336.0 178.041946 5981.0 179.050766 16388.0 182.037506 21537.0 183.044815 107954.0 185.060562 5701.0 194.037247 16811.0 195.045166 187155.0 197.025055 14638.0 198.03212 4211.0 199.039383 4164.0 201.056717 3512.0 210.032349 41620.0 211.040054 670429.0 212.525375 3199.0 213.056992 4500.0 222.032211 50657.0 223.039963 185078.0 237.020187 5182.0 238.025497 24675.0 239.034943 674236.0 250.025818 3925.0 265.014801 7440.0 266.022003 1995472.0 267.029724 6767623.0 268.17688 4798.0 277.606079 3420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119028 PEPMASS=267.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=COUMESTROL CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119028 SCANS=16593 54.235001 3325.0 65.002548 6234.0 91.018623 162497.0 104.29763 4518.0 117.033691 3258.0 117.568802 2948.0 118.667938 3814.0 126.790108 3556.0 132.020859 7167.0 135.008453 342347.0 139.055161 26998.0 141.034836 26916.0 147.007858 4844.0 151.054657 7103.0 153.018875 159132.0 155.049637 8361.0 157.028915 3713.0 167.049774 207754.0 169.029083 18024.0 170.035767 4519.0 171.045853 13166.0 173.024338 15710.0 178.041977 6304.0 179.049438 27368.0 181.028793 4746.0 182.036377 31649.0 183.044266 165577.0 185.060074 7581.0 194.036209 18270.0 195.044617 309498.0 197.024185 26826.0 198.031845 13616.0 199.040192 13077.0 201.057098 6174.0 210.031662 58615.0 211.039551 1009289.0 212.077042 3867.0 222.031555 106141.0 223.039597 258763.0 236.032166 3933.0 237.018143 5654.0 238.026199 59033.0 239.034546 1041367.0 248.281479 3732.0 250.026505 15108.0 265.014282 20523.0 266.021759 3007445.0 267.029388 10708536.0 268.173462 12230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119029 PEPMASS=269.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=COUMESTROL CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119029 SCANS=16594 68.997437 47314.0 70.720718 3579.0 103.054413 5972.0 104.305794 3290.0 105.49395 3656.0 115.054123 134857.0 121.028137 29419.0 127.053589 4484.0 128.061722 27783.0 129.069855 29134.0 131.049133 6892.0 134.107056 3684.0 139.054535 20877.0 141.069672 490212.0 143.049332 13086.0 152.062714 8141.0 155.047653 6183.0 157.06459 844929.0 157.967972 5054.0 168.056335 74934.0 169.064499 460795.0 171.043762 82877.0 179.04776 7661.0 184.051941 7501.0 185.059601 60166.0 185.396118 3140.0 196.051895 6285.0 197.059402 3624229.0 199.037537 4645.0 201.054077 5220.0 213.054214 3636947.0 224.046295 21026.0 225.054138 563379.0 228.042419 8658.0 240.040741 16067.0 241.048935 2407147.0 252.041519 6053.0 268.035522 5367.0 269.043793 6741343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119030 PEPMASS=269.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=COUMESTROL CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119030 SCANS=16595 68.997368 27538.0 103.054237 3553.0 115.054001 87537.0 121.028313 21464.0 127.053413 4786.0 128.061737 18061.0 129.069626 14597.0 131.048126 3125.0 139.053436 3668.0 141.069656 316311.0 143.048691 5854.0 145.065277 4786.0 152.061661 4457.0 157.064529 528731.0 164.564148 3936.0 168.056656 50020.0 169.064468 277666.0 171.043228 50294.0 184.051727 5301.0 185.059601 35060.0 186.664261 3925.0 197.059341 2233546.0 201.054733 5390.0 213.054169 2346979.0 224.046112 12415.0 225.054062 332736.0 240.039978 6864.0 241.048874 1528665.0 242.972626 3376.0 251.031372 3451.0 252.040237 3450.0 268.036255 5719.0 269.043732 4139477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119031 PEPMASS=385.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24) INCHIAUX=HROYKUUQJQTILM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119031 SCANS=16596 51.061169 2593.0 53.002689 3073.0 55.41235 3127.0 63.023621 1230821.0 64.018791 27685.0 65.003067 2843.0 65.998177 4080.0 66.011147 3014.0 67.018593 27595.0 68.997719 14193.0 72.992844 24769.0 73.967468 2707.0 78.360329 2992.0 88.019547 3210.0 91.012703 4504.0 91.018867 115945.0 91.025261 5327.0 92.995811 4626.0 95.013771 160899.0 104.30571 2703.0 107.014122 4857.0 112.985619 80146.0 122.651718 2784.0 123.008949 21209.0 125.011749 4550.0 148.057175 6230.0 153.006912 35087.0 167.009903 554359.0 173.049698 3496.0 174.964737 3344.0 179.009018 4033.0 180.972977 17345.0 185.020264 43772.0 193.02536 14021.0 208.036835 12614.0 210.015976 166088.0 210.999771 53065.0 215.037125 3039.0 217.078445 313865.0 223.025299 3266.0 248.960617 6074.0 266.986786 5017.0 278.985687 11553.0 334.051208 3168.0 338.094604 6176.0 344.978851 5676.0 364.985382 5718.0 385.095673 850961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119032 PEPMASS=387.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24) INCHIAUX=HROYKUUQJQTILM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119032 SCANS=16597 53.328621 2954.0 54.146851 3238.0 68.884323 2697.0 84.959709 3521.0 104.634758 3978.0 109.044853 30932.0 115.053902 6860.0 128.061646 7433.0 129.069794 103217.0 133.044724 21793.0 134.052109 5693.0 135.047729 57131.0 135.060226 46651.0 136.055771 6934.0 136.216904 3740.0 146.060272 44708.0 147.061035 4108.0 148.055542 117347.0 149.063065 15045.0 149.075821 69760.0 150.071472 16747.0 155.072128 5468.0 156.080597 115450.0 159.060272 54656.0 160.055527 17995.0 161.063416 1603307.0 162.071335 25803.0 163.074493 19575.0 174.070862 17565.0 175.078659 58678.0 176.086884 6454625.0 181.000336 21399.0 182.944321 29237.0 188.088821 4657.0 195.003448 45739.0 207.468567 3807.0 224.042114 48252.0 238.045517 59105.0 370.083466 5699.0 378.917389 3797.0 387.109161 476606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119033 PEPMASS=431.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24) INCHIAUX=HROYKUUQJQTILM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119033 SCANS=16598 61.320999 2526.0 62.408741 2543.0 63.023579 92207.0 64.018753 2997.0 64.670883 3049.0 67.017487 2257.0 73.971207 3100.0 82.417137 2239.0 85.043694 2319.0 91.018822 4405.0 92.397713 3051.0 95.013901 17204.0 118.68557 3832.0 127.384468 2337.0 150.981491 2387.0 167.009674 45683.0 177.330887 3084.0 185.020447 3497.0 191.007126 2404.0 208.563919 10620.0 210.016159 3838.0 211.001541 3005.0 217.077927 20507.0 222.537979 2713.0 266.986328 2714.0 278.986206 3647.0 294.88327 4890.0 331.769836 2618.0 338.713928 3261.0 385.095673 213401.0 430.982025 12075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119034 PEPMASS=386.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(5-fluoro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15FN4O5/c1-10-15(16-8-12(19)2-3-17(16)21-10)4-5-20-18(24)11-6-13(22(25)26)9-14(7-11)23(27)28/h2-3,6-9,21H,4-5H2,1H3,(H,20,24) INCHIAUX=HROYKUUQJQTILM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119034 SCANS=16599 63.987331 2307.0 66.745018 2695.0 73.956108 2923.0 102.478104 3102.0 108.004852 2391.0 115.053864 3913.0 139.545181 2711.0 141.609222 2577.0 147.060059 13850.0 148.054459 47068.0 161.063614 5455.0 162.071259 1279947.0 174.071198 177552.0 175.079025 789977.0 176.086853 25863.0 181.000671 9619.0 182.004318 5178.0 190.089203 16826.0 191.092865 25231.0 195.003708 14530.0 196.007248 3785.0 368.104187 3447.0 386.096039 65334.0 505.293793 2876.0 713.400146 3429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119035 PEPMASS=270.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(1,1-dimethylpyrrolidin-2-yl)-5-bromo-2-pyridylamine, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1(C)CCCC1c1cc(Br)cnc1N INCHI=InChI=1S/C11H17BrN3/c1-15(2)5-3-4-10(15)9-6-8(12)7-14-11(9)13/h6-7,10H,3-5H2,1-2H3,(H2,13,14)/q+1 INCHIAUX=VRYZQXKLNLFTAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119035 SCANS=16600 51.281658 15674.0 55.054661 21781.0 55.395401 15806.0 58.065571 3097027.0 65.873772 17621.0 66.732353 21603.0 68.04995 34768.0 70.797951 17768.0 72.081146 97151.0 73.076286 22773.0 73.547523 18611.0 82.239883 21534.0 83.07354 30402.0 84.080963 2251598.0 92.364471 19079.0 98.09642 382191.0 102.046303 43308.0 104.049362 25335.0 104.267357 24208.0 105.056763 32156.0 106.052307 156500.0 108.044518 40799.0 117.056747 20932.0 118.052406 422483.0 118.064972 337817.0 119.060463 177004.0 119.072731 105624.0 120.067886 175023.0 128.049698 146908.0 129.057251 892302.0 130.065765 28147.0 131.060257 2871253.0 133.075363 30529.0 144.067734 274088.0 145.075882 5932382.0 146.083679 5999187.0 147.068527 37458.0 147.091461 103518.0 148.09964 166038.0 161.047272 30109.0 172.970673 104984.0 173.955582 69900.0 178.073318 91827.0 182.95459 26803.0 183.976044 146417.0 184.970566 552842.0 185.978821 144121.0 186.986404 195096.0 187.969818 109627.0 195.97554 103734.0 196.970535 645100.0 197.991272 33869.0 198.986084 588902.0 205.961136 54692.0 207.975525 758803.0 208.970596 4331744.0 209.978439 16471026.0 210.985886 33664.0 213.002716 25042.0 222.986267 1947232.0 223.970474 104725.0 223.994232 197396.0 225.001816 39664536.0 225.98584 519750.0 227.017166 847149.0 239.018097 382599.0 270.059479 33275442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119037 PEPMASS=405.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[2-(trifluoromethyl)phenyl]carbonylamino}propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccccc1C(F)(F)F INCHI=InChI=1S/C21H19F3N2O3/c1-2-29-20(28)18(11-13-12-25-17-10-6-4-7-14(13)17)26-19(27)15-8-3-5-9-16(15)21(22,23)24/h3-10,12,18,25H,2,11H2,1H3,(H,26,27) INCHIAUX=WAGNWXIYKDGUFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119037 SCANS=16602 54.532051 3635.0 55.588081 3242.0 60.789471 3110.0 75.023483 3493.0 77.724007 3526.0 82.398911 4385.0 92.378014 3854.0 103.054222 6584.0 115.054169 101577.0 117.057343 6205.0 117.069153 11947.0 118.064903 193337.0 130.064941 1157442.0 132.080566 43725.0 142.065002 167085.0 143.072815 171951.0 144.08046 118702.0 145.025726 1520464.0 146.059784 231037.0 150.034866 6133.0 157.075745 8161.0 158.083664 290948.0 160.075363 129602.0 170.059708 644794.0 172.432037 6997.0 173.020615 8621161.0 173.612473 8554.0 174.090729 73351.0 182.040771 6933.0 188.070236 291827.0 191.031158 14952.0 208.650742 13098.0 208.671951 6599.0 210.036865 5973.0 216.101501 395881.0 220.596252 4025.0 230.041672 18516.0 242.041183 4636.0 243.090759 8360.0 264.080872 6921.0 271.085754 123837.0 273.08313 14228.0 282.073853 4165.0 285.646454 4726.0 291.093018 30813.0 293.088257 77459.0 302.078583 6259.0 311.098419 5158.0 313.093842 74844.0 329.551239 5683.0 331.104309 3712436.0 341.088623 80977.0 359.098969 480827.0 365.48288 3534.0 387.131134 17084.0 405.138367 42043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119038 PEPMASS=427.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[2-(trifluoromethyl)phenyl]carbonylamino}propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccccc1C(F)(F)F INCHI=InChI=1S/C21H19F3N2O3/c1-2-29-20(28)18(11-13-12-25-17-10-6-4-7-14(13)17)26-19(27)15-8-3-5-9-16(15)21(22,23)24/h3-10,12,18,25H,2,11H2,1H3,(H,26,27) INCHIAUX=WAGNWXIYKDGUFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119038 SCANS=16603 51.597721 2831.0 52.254959 2843.0 58.61459 3448.0 71.5895 2738.0 80.551842 3837.0 81.977043 3119.0 90.618233 2989.0 94.295723 2819.0 104.787422 3119.0 106.928261 2700.0 142.293762 3153.0 157.962753 4010.0 263.008514 3403.0 264.01413 12811.0 270.764709 3669.0 291.121216 3901.0 366.998016 5282.0 399.09256 17368.0 424.851013 3976.0 427.122894 5333298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119039 PEPMASS=403.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[2-(trifluoromethyl)phenyl]carbonylamino}propanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccccc1C(F)(F)F INCHI=InChI=1S/C21H19F3N2O3/c1-2-29-20(28)18(11-13-12-25-17-10-6-4-7-14(13)17)26-19(27)15-8-3-5-9-16(15)21(22,23)24/h3-10,12,18,25H,2,11H2,1H3,(H,26,27) INCHIAUX=WAGNWXIYKDGUFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119039 SCANS=16604 53.99799 3855.0 55.09021 2548.0 68.995361 67538.0 81.993309 41809.0 92.995583 3804.0 98.996201 21895.0 102.034981 44487.0 104.283577 3722.0 116.050407 37063.0 117.547028 3381.0 120.045601 23160.0 124.019348 16034.0 128.035385 136051.0 132.045425 5201.0 142.030106 10663.0 144.025528 99810.0 144.03775 3774.0 145.027145 681189.0 146.024612 6244.0 158.025055 14375.0 162.036423 63558.0 164.032257 39223.0 180.026596 15234.0 182.042374 4509.0 184.038101 580172.0 189.017044 100685.0 204.06691 67470.0 206.025604 3248.0 228.028137 621063.0 234.057327 12574.0 246.039368 10633.0 266.986847 5602.0 274.070038 894826.0 278.986816 3832.0 316.985657 3863.0 382.975708 5229.0 402.977844 4174.0 403.127197 66164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119040 PEPMASS=449.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[2-(trifluoromethyl)phenyl]carbonylamino}propanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccccc1C(F)(F)F INCHI=InChI=1S/C21H19F3N2O3/c1-2-29-20(28)18(11-13-12-25-17-10-6-4-7-14(13)17)26-19(27)15-8-3-5-9-16(15)21(22,23)24/h3-10,12,18,25H,2,11H2,1H3,(H,26,27) INCHIAUX=WAGNWXIYKDGUFR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119040 SCANS=16605 68.995438 4675.0 75.445572 2591.0 81.99324 2916.0 82.397789 3432.0 92.378181 3484.0 99.936043 2351.0 128.035217 13921.0 144.025986 3034.0 145.0271 49569.0 154.582397 2312.0 162.035568 2780.0 164.033661 2453.0 184.037949 58714.0 189.016342 9973.0 204.06723 3042.0 228.027649 63889.0 274.069733 119142.0 286.380188 3024.0 294.503326 3330.0 403.127777 53065.0 448.988007 4478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119041 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119041 SCANS=16606 56.486599 2299.0 56.5672 2432.0 57.650398 2270.0 59.013199 2777.0 66.748238 2795.0 83.013367 3343.0 107.013588 15545.0 108.988213 4432.0 118.661613 2588.0 121.971764 2462.0 148.016739 3228.0 149.995575 3840.0 151.003937 26642.0 152.978928 3058.0 159.516602 2660.0 169.014389 3911.0 171.044891 10714.0 195.044922 3048.0 196.051575 4031.0 200.047546 3295.0 211.03949 12377.0 211.936676 3273.0 212.047714 9851.0 215.164429 5322.0 218.919235 11637.0 224.045883 3099.0 236.930099 9360.0 239.034851 33042.0 240.042648 32883.0 267.029694 20204.0 268.037781 693079.0 283.061218 433278.0 283.089874 9673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119042 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119042 SCANS=16607 50.199902 2454.0 56.843369 2242.0 66.754066 2691.0 71.220039 2274.0 80.344482 2305.0 83.013977 4686.0 91.943733 2237.0 98.077927 2184.0 107.014221 13091.0 110.001297 5626.0 148.017883 2626.0 149.995682 3809.0 151.003845 21158.0 157.994232 2469.0 163.003723 37701.0 165.991379 13145.0 169.015182 3358.0 171.045349 12753.0 184.052765 4816.0 195.04628 4029.0 196.05304 5314.0 198.032227 5092.0 211.040161 21027.0 212.048645 5219.0 223.040176 3642.0 224.047836 2543.0 239.034775 32995.0 240.042419 37291.0 267.029907 19057.0 268.037598 674772.0 283.060913 382849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119043 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119043 SCANS=16608 60.337559 2483.0 63.377392 2320.0 67.018288 4724.0 71.53083 2639.0 90.564972 2972.0 94.073082 2587.0 133.064911 56265.0 135.043823 4664.0 153.018219 56493.0 158.85202 2415.0 159.043808 3794.0 161.615677 2758.0 168.057037 3630.0 171.028503 13630.0 171.044403 3363.0 174.374222 2931.0 179.048172 10215.0 185.406448 3035.0 186.015244 3135.0 189.206177 3006.0 241.049377 3956.0 242.056915 1007725.0 246.378494 2785.0 257.078217 3586.0 269.044952 10418.0 270.051758 945592.0 284.030823 11782.0 285.075226 2046109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119044 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119044 SCANS=16609 51.36087 3704.0 66.736938 3792.0 67.018143 27420.0 67.292847 3281.0 68.997757 7047.0 79.054352 6366.0 82.391098 3286.0 104.275864 3261.0 105.07 4438.0 118.041542 7631.0 129.018082 4291.0 133.064606 246922.0 135.043869 36262.0 153.018051 223714.0 159.043442 31539.0 163.586273 4594.0 171.028519 34495.0 177.055023 13681.0 201.05545 3609.0 213.053787 5965.0 225.054291 3729.0 239.070343 7889.0 240.232162 12849.0 241.050034 12503.0 242.056946 3950537.0 243.06398 4710.0 257.046997 3860.0 257.080719 17845.0 261.07605 3846.0 267.064453 3473.0 268.910828 5048.0 270.051819 2244245.0 284.06604 4687.0 285.075256 6907051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119045 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119045 SCANS=16610 73.960747 3696.0 80.100212 2419.0 82.406738 3829.0 86.276543 2255.0 104.295113 3230.0 108.987984 3661.0 118.663406 3120.0 132.011093 4929.0 132.021561 90423.0 133.029373 451621.0 136.219925 3487.0 152.979477 3409.0 167.050003 10837.0 173.024261 5098.0 183.045715 6377.0 184.053055 6137.0 187.039963 11304.0 195.045105 30127.0 196.052872 41510.0 198.032318 14938.0 209.781021 3574.0 209.800751 3178.0 211.039841 89408.0 212.047699 48599.0 218.920105 12899.0 223.039642 103093.0 224.047653 405452.0 226.027023 12218.0 227.034378 11676.0 236.9319 4139.0 239.034958 160708.0 240.042633 240347.0 250.027069 5112.0 251.035507 34711.0 255.028931 3922.0 267.029694 345966.0 268.037537 764820.0 272.032471 12482.0 283.061035 1541713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119046 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119046 SCANS=16611 80.423889 2664.0 88.999451 2756.0 95.049492 10389.0 104.276466 3694.0 108.020592 74695.0 118.646103 3411.0 119.092873 2489.0 119.214592 2860.0 123.043953 13413.0 135.044083 54356.0 136.205521 3142.0 137.023132 17997.0 151.03952 52925.0 156.595215 2926.0 157.957184 2714.0 161.023285 27556.0 161.081482 2617.0 168.05719 21199.0 169.049515 5343.0 172.464523 2395.0 179.571838 2861.0 183.080566 15525.0 186.06778 14325.0 186.357361 2474.0 195.080704 4035.0 196.051804 11071.0 197.05806 8824.0 211.075912 12504.0 213.054596 15234.0 214.062225 10535.0 224.046356 4468.0 225.055634 4760.0 229.084808 9515.0 239.069901 3713.0 242.057327 946364.0 257.079407 4175.0 270.052185 256067.0 285.075714 1972924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119047 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119047 SCANS=16612 104.292122 3873.0 116.870399 2899.0 136.218643 3008.0 247.203186 2806.0 268.037506 46765.0 283.060791 40672.0 372.327209 2621.0 465.52951 3125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119048 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=acacetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 INCHIAUX=DANYIYRPLHHOCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119048 SCANS=16613 74.100952 2563.0 75.290123 2520.0 84.98954 2741.0 92.393097 2749.0 104.29921 3054.0 106.747009 2767.0 123.353882 2900.0 136.228516 2822.0 136.868332 2614.0 153.742615 2603.0 157.978729 2731.0 178.112946 2861.0 180.582993 2598.0 240.04512 2592.0 268.037292 25089.0 271.778778 3427.0 283.061096 17324.0 324.804565 2956.0 369.512787 2580.0 381.720703 2843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119049 PEPMASS=416.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-6-8-11(9-7-10)21(22,23)24)15-17(30-18(16)25)12-4-2-3-5-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=YYTOWLHCHFHNNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119049 SCANS=16614 58.101589 11285.0 65.960403 48796.0 65.998077 26863298.0 96.427711 11797.0 97.95668 23739.0 98.02462 24682350.0 117.0345 2491360.0 161.024429 13539632.0 196.582047 11449.0 211.240326 14995.0 234.523666 11772.0 251.839005 12770.0 342.984222 12257.0 384.048706 1089818.0 416.074158 192554.0 436.826721 13346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119050 PEPMASS=418.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-6-8-11(9-7-10)21(22,23)24)15-17(30-18(16)25)12-4-2-3-5-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=YYTOWLHCHFHNNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119050 SCANS=16615 53.039009 33034.0 58.028881 6431.0 65.038857 29615.0 68.013443 173745.0 68.997032 4882.0 90.976624 76616.0 91.054314 10468.0 93.033737 28898.0 95.042664 2972.0 95.049118 74360.0 100.039177 208460.0 101.018562 3025.0 111.043373 10466.0 121.028236 399469.0 126.777161 3004.0 134.757935 3462.0 139.038681 17154.0 145.026505 20533.0 148.519394 2939.0 151.034576 20110.0 154.076935 6180.0 157.769592 3502.0 163.038666 209412.0 166.076523 3467.0 171.041 15403.0 173.020416 104907.0 176.030563 3208.0 178.077255 17738.0 179.030411 28661.0 182.071976 7102.0 183.043961 5900.0 183.060059 149104.0 191.015503 3722.0 191.033447 63891.0 198.051193 4655.0 199.036453 44194.0 203.066116 58873.0 207.028397 14138.0 207.059586 11685.0 212.033295 4354.0 212.067444 6849.0 214.047119 4508.0 215.06662 5473.0 223.052444 6079.0 223.072952 83556.0 224.030624 18380.0 227.06601 51216.0 231.060196 20109.0 233.055817 12488.0 235.073166 4059.0 236.049835 4164.0 238.047394 3333.0 240.029129 40971.0 243.025391 38973.0 243.060349 23669.0 248.029419 3370.0 249.053268 19862.0 251.067764 195944.0 254.052338 4245.0 255.061325 6392.0 263.067108 3592.0 266.04129 4428.0 269.062195 3294.0 271.055786 77784.0 272.055115 45128.0 273.05014 3884.0 289.066345 3788.0 291.061462 37609.0 297.05545 4993.0 298.043243 21276.0 299.050598 440660.0 301.047974 13749.0 317.060913 38589.0 319.056885 811756.0 350.135376 98615.0 358.065918 4821.0 368.051208 7151.0 386.0625 746564.0 391.159912 10714.0 418.088715 184692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119051 PEPMASS=833.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-6-8-11(9-7-10)21(22,23)24)15-17(30-18(16)25)12-4-2-3-5-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=YYTOWLHCHFHNNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119051 SCANS=16616 65.99807 1798182.0 73.972862 4713.0 92.39698 4886.0 98.024612 1201189.0 99.874481 4418.0 104.311821 4562.0 117.034348 179048.0 146.927887 3942.0 161.024368 1234636.0 244.248947 4243.0 338.63797 4678.0 363.639221 5021.0 383.993408 4474.0 384.048676 133405.0 384.102295 6892.0 416.075195 190069.0 547.557373 5301.0 835.624695 4771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119052 PEPMASS=462.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-5-oxo-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[3,2-c]chromene-3- carboxylate CollisionEnergy:205060" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C(F)(F)F)cc1 INCHI=InChI=1S/C21H14F3NO5/c1-28-19(26)16-14(10-6-8-11(9-7-10)21(22,23)24)15-17(30-18(16)25)12-4-2-3-5-13(12)29-20(15)27/h2-9,14H,25H2,1H3 INCHIAUX=YYTOWLHCHFHNNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119052 SCANS=16617 53.34444 2202.0 53.444519 2189.0 54.946911 2174.0 62.505829 2349.0 62.982079 118092.0 66.743584 3365.0 100.325043 2608.0 104.282478 2663.0 131.778275 2702.0 144.002945 551791.0 185.029221 5709.0 185.394653 3624.0 190.565079 2377.0 201.115997 2707.0 285.746613 2670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119053 PEPMASS=304.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1Cl INCHI=InChI=1S/C15H8Cl2O3/c16-9-2-4-11(13(17)6-9)12-5-8-1-3-10(18)7-14(8)20-15(12)19/h1-7,18H INCHIAUX=BWLCJPSUKHSVKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119053 SCANS=16618 53.903488 13986.0 90.190842 13516.0 98.939987 15043.0 103.447906 14971.0 110.154282 12125.0 165.836639 11940.0 174.954544 18998.0 210.385941 21397.0 231.021393 21508.0 232.99292 33281.0 268.999634 62528.0 276.982239 168177.0 299.451721 16730.0 303.589996 28832.0 304.977356 40345188.0 306.37326 27783.0 319.863342 13702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119054 PEPMASS=306.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1Cl INCHI=InChI=1S/C15H8Cl2O3/c16-9-2-4-11(13(17)6-9)12-5-8-1-3-10(18)7-14(8)20-15(12)19/h1-7,18H INCHIAUX=BWLCJPSUKHSVKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119054 SCANS=16619 55.018291 13772.0 60.80122 3142.0 68.997559 16081.0 69.58075 3309.0 76.249397 3217.0 82.399406 3850.0 98.482964 3345.0 127.012207 4982.0 152.06192 159744.0 153.069565 35059.0 165.069687 172825.0 168.056885 4619.0 180.056717 25203.0 181.06456 2138314.0 182.976837 4751.0 184.051743 4627.0 187.030579 142742.0 188.038727 47117.0 192.056931 13753.0 193.065201 5201.0 199.030731 60278.0 200.038116 41591.0 202.446487 3478.0 208.051285 25206.0 208.991608 7057.0 209.060211 4752.0 212.046982 7940.0 215.025467 740784.0 216.03331 487183.0 223.007935 13631.0 228.033157 323807.0 232.991425 49642.0 236.045364 4590.0 237.05423 210284.0 243.020645 20624.0 244.028137 2395451.0 248.98587 6910.0 251.002014 2012146.0 261.993683 4083.0 263.002533 20008.0 271.015137 204996.0 272.022827 677098.0 278.996338 31923.0 289.044189 3773.0 293.079956 4124.0 306.991608 5603281.0 308.383545 3500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119055 PEPMASS=610.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1Cl INCHI=InChI=1S/C15H8Cl2O3/c16-9-2-4-11(13(17)6-9)12-5-8-1-3-10(18)7-14(8)20-15(12)19/h1-7,18H INCHIAUX=BWLCJPSUKHSVKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119055 SCANS=16620 88.702538 2552.0 117.009163 2650.0 151.454483 3027.0 151.737564 3125.0 205.159973 2736.0 215.539856 2983.0 300.299805 3352.0 304.977203 423482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119056 PEPMASS=328.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1Cl INCHI=InChI=1S/C15H8Cl2O3/c16-9-2-4-11(13(17)6-9)12-5-8-1-3-10(18)7-14(8)20-15(12)19/h1-7,18H INCHIAUX=BWLCJPSUKHSVKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119056 SCANS=16621 50.05056 2245.0 74.805443 1905.0 84.960068 2467.0 89.199013 2104.0 95.137466 2567.0 95.437668 2484.0 98.977478 4364.0 98.984154 84097.0 103.176727 2094.0 104.881233 2198.0 118.663803 3240.0 127.766663 2296.0 149.129257 2572.0 157.984955 2469.0 164.006699 2226.0 174.992218 4533.0 177.20314 2321.0 290.842316 3039.0 328.972839 8676.0 349.556915 2575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119057 PEPMASS=417.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(4-hydroxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(O)cc1)Nc1ccccc1N2 INCHI=InChI=1S/C25H21ClN2O2/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(29)12-10-15)28-21-8-4-3-7-20(21)27-22/h1-12,16,25,27-29H,13-14H2 INCHIAUX=WRRWDRFYUZNHQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119057 SCANS=16622 56.48885 2591.0 59.725811 2937.0 62.625591 3052.0 65.039001 3397.0 69.277573 2724.0 70.626259 2680.0 73.948761 3100.0 78.893402 2997.0 91.053589 3689.0 92.049667 22127.0 92.374077 4469.0 102.046043 22501.0 103.054207 5841.0 107.049057 30308.0 108.460609 2864.0 116.048866 7280.0 119.050583 4266.0 119.060097 30449.0 121.028976 3697.0 125.015312 38027.0 128.062012 4763.0 130.064972 79314.0 131.049957 4566.0 131.060425 20060.0 132.067993 25360.0 133.07576 222320.0 137.01503 171792.0 137.027023 4690.0 140.049469 3550.0 143.059784 4570.0 145.064346 5700.0 147.043823 13309.0 153.943924 3442.0 156.067642 27398.0 157.075745 809918.0 158.083572 45162.0 159.091599 13198.0 163.029205 5289.0 165.009888 253779.0 170.083191 29544.0 175.085709 3407.0 177.065842 4040.0 183.091232 44953.0 185.070557 1147591.0 191.025818 19034.0 197.070663 7655.0 198.078369 32924.0 208.088608 4325.0 211.08606 42164.0 219.091354 48069.0 231.080231 17397.0 232.088364 15774.0 233.082733 12805.0 233.106735 4304.0 234.090775 14461.0 237.100906 7598.0 245.10614 25077.0 255.067627 62553.0 259.122375 14520.0 261.101776 14225.0 267.056702 4629.0 269.108307 5466.0 270.11615 6592.0 279.110077 5266.0 281.082733 52499.0 285.067352 17498.0 287.11676 74422.0 288.126678 4202.0 295.099884 11232.0 297.078308 54318.0 305.083191 19627.0 323.093628 2555259.0 324.095123 5427.0 370.010376 3562.0 381.259399 3754.0 400.111572 6485.0 417.135071 487673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119058 PEPMASS=415.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(4-hydroxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(O)cc1)Nc1ccccc1N2 INCHI=InChI=1S/C25H21ClN2O2/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(29)12-10-15)28-21-8-4-3-7-20(21)27-22/h1-12,16,25,27-29H,13-14H2 INCHIAUX=WRRWDRFYUZNHQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119058 SCANS=16623 73.960892 3495.0 82.406487 4135.0 83.441933 2901.0 88.89357 2513.0 92.386703 2673.0 93.03434 103416.0 107.061333 3609.0 117.035278 2576.0 117.046066 11147.0 118.663879 2424.0 119.050018 287111.0 123.044533 4239.0 131.061218 111870.0 131.750992 2232.0 143.061737 5036.0 145.029007 4613.0 145.041046 3327.0 148.957016 2674.0 155.061554 3798.0 161.060471 12180.0 162.043304 2942.0 183.056351 77884.0 195.05603 5566.0 197.072205 5813.0 209.071716 43919.0 211.087494 3081.0 213.066238 2814.0 220.064819 3713.0 233.071274 3313.0 235.087891 13807.0 271.085968 15773.0 274.602966 2730.0 278.912262 2786.0 283.054626 5728.0 283.087921 4503.0 284.096008 21977.0 285.103119 126502.0 289.099487 5291.0 308.060852 2878.0 321.077271 8186.0 361.1362 13087.0 379.145081 3565.0 397.111755 74735.0 415.121582 545739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119059 PEPMASS=439.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(4-hydroxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(O)cc1)Nc1ccccc1N2 INCHI=InChI=1S/C25H21ClN2O2/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(29)12-10-15)28-21-8-4-3-7-20(21)27-22/h1-12,16,25,27-29H,13-14H2 INCHIAUX=WRRWDRFYUZNHQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119059 SCANS=16624 53.075851 2200.0 92.371887 2481.0 104.228203 2339.0 112.275513 2653.0 115.081429 2636.0 151.159088 2528.0 175.882187 2525.0 208.702332 7828.0 208.721649 3130.0 273.85965 2564.0 290.446259 3011.0 297.245056 2615.0 298.715302 2598.0 386.10965 2642.0 416.796875 2961.0 439.117065 749382.0 459.825348 2893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119060 PEPMASS=451.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-chlorophenyl)-11-(4-hydroxyphenyl)-2,3,4-trihydro-5H,10H,11H-benzo[b]benz o[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2Cl)CC2=C1C(c1ccc(O)cc1)Nc1ccccc1N2 INCHI=InChI=1S/C25H21ClN2O2/c26-19-6-2-1-5-18(19)16-13-22-24(23(30)14-16)25(15-9-11-17(29)12-10-15)28-21-8-4-3-7-20(21)27-22/h1-12,16,25,27-29H,13-14H2 INCHIAUX=WRRWDRFYUZNHQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119060 SCANS=16625 73.963852 2547.0 82.411453 3600.0 92.223244 2505.0 92.393227 2721.0 119.049713 3848.0 170.543671 2312.0 183.056702 3426.0 187.225418 2392.0 208.017227 12257.0 261.602112 2452.0 285.103943 10568.0 415.122192 42368.0 537.945923 2650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119061 PEPMASS=455.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-amino-6-(3-pyridyl)-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl 2-1,2,3, 4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12 INCHI=InChI=1S/C23H17F3N4OS/c24-23(25,26)16-10-17(14-6-3-8-28-11-14)29-21-18(16)19(27)20(32-21)22(31)30-9-7-13-4-1-2-5-15(13)12-30/h1-6,8,10-11H,7,9,12,27H2 INCHIAUX=DOVMSFJCLOMVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119061 SCANS=16626 50.058819 3209.0 51.737728 2987.0 54.84531 2732.0 58.764778 3017.0 60.090691 3157.0 81.540253 2945.0 105.06929 18330.0 117.069633 12768.0 132.08046 58224.0 134.096161 71974.0 168.736725 3079.0 209.50238 6314.0 210.023071 4864.0 223.047302 5881.0 225.034592 21328.0 236.054703 38213.0 247.013123 72900.0 249.051727 3768.0 250.057907 180849.0 254.016968 12602.0 256.032135 23011.0 261.05011 14069.0 262.059082 4371.0 267.019745 49705.0 269.034058 19922.0 274.023926 173328.0 279.019135 110403.0 293.02243 50117.0 294.029938 2488132.0 295.010529 5877.0 296.045563 573053.0 302.016876 4423.0 313.468262 4278.0 322.024689 659559.0 324.040283 14170.0 340.035431 4097.0 455.113739 2128112.0 455.845428 3897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119062 PEPMASS=297.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC INCHI=InChI=1S/C17H16N2O3/c1-21-15-8-5-13(11-16(15)22-2)17(20)19-14-6-3-12(4-7-14)9-10-18/h3-8,11H,9H2,1-2H3,(H,19,20) INCHIAUX=HLOLWHVKOIURMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119062 SCANS=16627 51.023411 3652.0 53.039131 34061.0 62.965382 2900.0 65.03904 10443.0 65.343628 3016.0 66.046799 23749.0 67.054703 3279.0 68.997467 16881.0 69.033699 3598.0 77.038963 5291.0 79.018021 2911.0 79.049217 3649.0 79.054482 97950.0 81.033577 14336.0 81.069839 18823.0 84.959869 12267.0 89.038986 3805.0 91.054314 5763.0 94.041344 57783.0 95.049202 18156.0 96.057053 5491.0 98.036407 13192.0 104.04953 37487.0 105.033257 11889.0 107.049019 40121.0 108.057007 19714.0 109.028358 91205.0 109.064697 55581.0 111.007317 15878.0 116.04966 21820.0 118.647751 3005.0 121.028259 6067.0 122.03611 77686.0 124.05188 729115.0 126.031158 42401.0 128.478271 2551.0 131.060318 229422.0 132.043823 4759.0 139.075287 421831.0 141.054459 15023.0 144.055634 4450.0 147.055298 5682.0 148.059265 4424.0 153.055359 3471.0 154.025558 6020.0 155.070068 61724.0 158.927612 11354.0 159.055084 39758.0 165.054535 1843754.0 176.93782 3471.0 232.928604 5836.0 250.937469 4291.0 270.112274 12283.0 275.89679 2660.0 297.122925 1033117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119063 PEPMASS=295.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC INCHI=InChI=1S/C17H16N2O3/c1-21-15-8-5-13(11-16(15)22-2)17(20)19-14-6-3-12(4-7-14)9-10-18/h3-8,11H,9H2,1-2H3,(H,19,20) INCHIAUX=HLOLWHVKOIURMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119063 SCANS=16628 59.849461 2470.0 68.176758 2616.0 68.995064 4554.0 69.033974 4032.0 76.470528 2683.0 76.500641 2914.0 81.033897 2960.0 89.436607 2800.0 89.91581 2475.0 92.263237 2326.0 92.385101 4428.0 95.013672 9978.0 105.021988 67477.0 107.013779 29552.0 118.664726 3525.0 123.0084 2817.0 125.024261 2875.0 136.933426 3283.0 138.032043 3386.0 157.040375 40959.0 157.332474 2409.0 168.831863 2443.0 180.989166 3827.0 182.988205 2583.0 193.077591 2869.0 194.060898 9235.0 220.063126 9717.0 224.070862 9643.0 230.985977 135748.0 231.012421 4373.0 249.067505 20291.0 251.081314 12861.0 252.065628 4199.0 254.986694 3822.0 262.074432 3671.0 264.05368 56021.0 265.061615 216071.0 277.06189 4671.0 279.077179 120037.0 280.084717 58734.0 294.983063 20784.0 295.108612 1504458.0 374.365784 2595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119064 PEPMASS=319.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC INCHI=InChI=1S/C17H16N2O3/c1-21-15-8-5-13(11-16(15)22-2)17(20)19-14-6-3-12(4-7-14)9-10-18/h3-8,11H,9H2,1-2H3,(H,19,20) INCHIAUX=HLOLWHVKOIURMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119064 SCANS=16629 59.692268 1961.0 77.207222 2488.0 83.578728 2212.0 96.510117 2398.0 104.282227 2552.0 136.210068 2290.0 188.558914 2356.0 206.580521 2905.0 213.073288 3051.0 302.614929 2482.0 319.104767 291255.0 344.093628 3325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119065 PEPMASS=331.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(cyanomethyl)phenyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC INCHI=InChI=1S/C17H16N2O3/c1-21-15-8-5-13(11-16(15)22-2)17(20)19-14-6-3-12(4-7-14)9-10-18/h3-8,11H,9H2,1-2H3,(H,19,20) INCHIAUX=HLOLWHVKOIURMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119065 SCANS=16630 54.489738 1962.0 54.74456 2058.0 57.898449 1923.0 82.403923 2180.0 87.625214 2021.0 89.903214 2085.0 104.298378 2911.0 119.756577 2243.0 136.222626 2581.0 139.887268 2402.0 146.288422 2411.0 146.803894 2306.0 159.761063 2403.0 210.640305 3484.0 236.356079 2177.0 242.848831 2541.0 265.061157 2807.0 279.076569 2778.0 295.108856 40629.0 316.505371 2157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119066 PEPMASS=334.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(tert-butyl)phenyl]-4-oxochromen-3-yloxy}ethanenitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C21H19NO3/c1-21(2,3)15-10-8-14(9-11-15)19-20(24-13-12-22)18(23)16-6-4-5-7-17(16)25-19/h4-11H,13H2,1-3H3 INCHIAUX=YRKSSYNPYUTKRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119066 SCANS=16631 56.778648 2748.0 57.070229 27281.0 66.436539 2865.0 73.947762 3348.0 84.95974 3397.0 91.054283 20943.0 92.370682 4839.0 104.281967 3368.0 105.033524 6836.0 107.048653 12483.0 114.755074 3014.0 121.028313 134643.0 129.069977 37172.0 130.965149 3114.0 131.048523 3358.0 131.085678 6074.0 133.028427 20676.0 137.785065 2765.0 145.064728 16025.0 157.065063 13660.0 158.071884 4390.0 161.094482 10385.0 167.085297 15367.0 181.065262 5723.0 185.06012 3164.0 191.37442 3141.0 194.072342 4939.0 195.080154 16981.0 205.101166 19650.0 208.088165 3482.0 209.060242 5568.0 215.08493 3328.0 218.072632 20874.0 223.074829 52033.0 223.111191 10983.0 233.095367 16548.0 235.073257 3141.0 237.054092 70938.0 238.061935 13680.0 239.069305 19634.0 246.067322 3688.0 251.069901 533018.0 251.104614 56418.0 252.077225 23470.0 261.091187 24855.0 263.071777 4228.0 264.07666 13103.0 266.128906 4336.0 278.082977 5653.0 279.100952 3811428.0 293.115448 29965.0 294.124298 1299401.0 307.132172 13746.0 312.755493 3075.0 334.142944 1158816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119067 PEPMASS=356.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-[4-(tert-butyl)phenyl]-4-oxochromen-3-yloxy}ethanenitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1 INCHI=InChI=1S/C21H19NO3/c1-21(2,3)15-10-8-14(9-11-15)19-20(24-13-12-22)18(23)16-6-4-5-7-17(16)25-19/h4-11H,13H2,1-3H3 INCHIAUX=YRKSSYNPYUTKRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119067 SCANS=16632 52.99966 2569.0 58.027599 2728.0 63.42939 2723.0 71.018631 2226.0 71.66201 2274.0 86.828506 2290.0 90.466431 2698.0 136.215515 3161.0 139.873611 2502.0 163.757309 2358.0 165.943207 2379.0 202.939102 2796.0 219.866806 3825.0 229.942764 2688.0 234.39595 2947.0 269.461487 2576.0 301.082794 82670.0 316.106201 1448809.0 341.072571 2823.0 344.97052 2471.0 356.124939 589512.0 357.130707 27124.0 374.135956 3394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119068 PEPMASS=292.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-chlorophenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cccc(Cl)c2)c1 INCHI=InChI=1S/C15H14ClNO3/c1-19-13-6-10(7-14(9-13)20-2)15(18)17-12-5-3-4-11(16)8-12/h3-9H,1-2H3,(H,17,18) INCHIAUX=NLIPFLQVQQSGQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119068 SCANS=16633 53.039089 18940.0 79.054298 17993.0 84.959686 3912.0 92.025787 9551.0 94.04129 11625.0 95.049103 12109.0 98.999687 3489.0 107.049263 3270.0 108.056709 2927.0 109.064934 20201.0 122.028397 2938.0 122.036133 122852.0 124.051933 157432.0 125.059959 34734.0 126.010483 96111.0 133.96962 2536.0 135.054993 5256.0 137.059784 10540.0 139.075302 131127.0 154.005112 9796.0 155.055222 3955.0 155.070175 298451.0 165.054581 411344.0 178.086212 3192.0 191.634537 2572.0 258.410889 2446.0 292.073059 451902.0 302.402374 2579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119069 PEPMASS=290.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-chlorophenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cccc(Cl)c2)c1 INCHI=InChI=1S/C15H14ClNO3/c1-19-13-6-10(7-14(9-13)20-2)15(18)17-12-5-3-4-11(16)8-12/h3-9H,1-2H3,(H,17,18) INCHIAUX=NLIPFLQVQQSGQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119069 SCANS=16634 63.023491 20609.0 65.002563 6269.0 65.038948 3134.0 65.315933 3292.0 67.018463 332476.0 68.997719 85894.0 71.013687 11931.0 83.013634 8716.0 84.993103 4854.0 86.331284 3406.0 92.427094 3546.0 93.034607 5582.0 95.013634 3934836.0 96.992882 404063.0 97.017769 7906.0 97.029282 20341.0 99.837059 3871.0 104.341232 4200.0 107.013634 32830.0 108.02153 5297.0 109.029297 17437.0 110.000809 196390.0 111.008621 126938.0 112.129784 3657.0 116.013618 29209.0 120.993263 4076.0 121.029556 17259.0 122.037727 7951.0 123.008583 517217.0 124.016281 4858.0 125.024323 54757.0 126.011208 25289.0 136.282532 3663.0 137.024399 8567.0 137.060501 79880.0 138.032043 952181.0 139.003433 110841.0 151.976837 6036.0 151.990707 148975.0 153.01944 17049.0 181.051727 16627.0 196.040451 26299.0 210.056122 16501.0 212.035233 3782.0 212.575256 4505.0 216.021255 14198.0 224.035599 3662.0 231.02034 36175.0 232.016632 34622.0 238.050674 26797.0 239.058243 13854.0 244.016479 5109.0 246.033875 24990.0 254.081238 6920.0 259.003754 92006.0 260.011566 47003.0 274.027618 383632.0 275.03537 1304383.0 288.765778 5106.0 290.058807 8545175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119070 PEPMASS=326.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-chlorophenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cccc(Cl)c2)c1 INCHI=InChI=1S/C15H14ClNO3/c1-19-13-6-10(7-14(9-13)20-2)15(18)17-12-5-3-4-11(16)8-12/h3-9H,1-2H3,(H,17,18) INCHIAUX=NLIPFLQVQQSGQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119070 SCANS=16635 53.75016 1956.0 65.998047 2742.0 73.989937 2485.0 91.20388 1986.0 95.014168 15429.0 101.951752 3269.0 104.34021 2205.0 139.306122 2339.0 145.94191 3110.0 155.594345 2254.0 264.608307 2549.0 275.037506 10033.0 290.059143 29754.0 305.988312 2927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119071 PEPMASS=314.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(3-chlorophenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cccc(Cl)c2)c1 INCHI=InChI=1S/C15H14ClNO3/c1-19-13-6-10(7-14(9-13)20-2)15(18)17-12-5-3-4-11(16)8-12/h3-9H,1-2H3,(H,17,18) INCHIAUX=NLIPFLQVQQSGQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119071 SCANS=16636 84.959831 3407.0 92.397919 2224.0 97.278229 2032.0 120.316513 2126.0 149.02327 14541.0 154.061661 2570.0 207.840149 15254.0 303.181885 2729.0 314.054871 9655.0 314.121521 4116.0 321.72757 2332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119072 PEPMASS=468.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yloxy]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(OCC(O)=NC4CCCCC4)ccc3o2)cc(OC)c1OC INCHI=InChI=1S/C26H29NO7/c1-30-23-11-16(12-24(31-2)26(23)32-3)22-14-20(28)19-13-18(9-10-21(19)34-22)33-15-25(29)27-17-7-5-4-6-8-17/h9-14,17H,4-8,15H2,1-3H3,(H,27,29) INCHIAUX=VMPZSBSETDXPSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119072 SCANS=16637 50.382141 4384.0 51.14315 3775.0 52.096409 3801.0 52.788391 3800.0 53.039169 19294.0 55.054749 784185.0 56.050228 6200.0 58.029301 37540.0 58.752899 4796.0 60.044891 158235.0 60.04818 7911.0 65.039001 177351.0 65.042702 8668.0 67.054749 18868.0 79.054764 6290.0 81.070297 28928.0 83.085777 284009.0 89.34111 4666.0 93.033577 113747.0 95.049507 8195.0 98.096733 18489.0 107.013268 6111.0 108.020668 23128.0 111.043907 6778.0 112.112122 10303.0 121.028419 770055.0 124.051086 4691.0 126.091316 4220.0 127.0392 4304.0 127.084976 4228.0 131.049255 39900.0 132.056763 8541.0 132.265594 4541.0 133.028534 10282.0 136.194641 4148.0 137.0233 106956.0 139.03952 6566.0 147.044357 6150.0 148.052399 5199.0 149.023361 1321348.0 149.059875 26867.0 150.030731 7379.0 151.039154 4106.0 153.018112 5536.0 153.055328 6554.0 153.069412 8069.0 154.02652 8098.0 154.078018 4734.0 157.956345 5457.0 162.03093 5376.0 163.039169 9779.0 165.018295 5821.0 165.070374 22036.0 166.077255 5363.0 167.033859 207389.0 167.049469 8634.0 167.08609 6928.0 169.065018 24023.0 173.023102 4661.0 177.05481 32950.0 178.025131 6388.0 178.062317 29292.0 181.064499 43464.0 182.072037 9236.0 183.080124 33958.0 185.06012 10335.0 190.333954 4572.0 192.077942 57486.0 193.065186 16015.0 193.086197 35113.0 194.04422 10314.0 194.073029 9580.0 195.064224 119047.0 195.081299 19214.0 196.088333 30128.0 197.059738 60808.0 198.068146 9232.0 199.074951 16258.0 208.051331 6487.0 209.059738 26895.0 210.067841 21085.0 211.075226 68624.0 212.08287 92997.0 213.054108 22455.0 213.090591 7644.0 214.062973 24099.0 219.065201 18075.0 221.059494 44708.0 222.067856 46034.0 223.075089 136988.0 224.083038 153628.0 224.106354 7783.0 225.054611 132298.0 225.091339 6207.0 226.062134 34867.0 226.099686 37116.0 227.070328 27517.0 228.077835 17131.0 229.085632 10757.0 235.073929 6434.0 236.046448 10049.0 237.054489 61821.0 238.062317 43699.0 239.070007 261985.0 240.077698 122830.0 241.049988 5896.0 241.085602 52710.0 242.057434 26700.0 242.094254 9628.0 245.081512 8211.0 249.054688 27705.0 250.062057 64983.0 251.038162 8930.0 251.069916 238920.0 252.077637 276484.0 253.049591 87738.0 253.085022 20276.0 254.057388 52270.0 254.093445 76120.0 255.064926 129438.0 256.072845 8749.0 257.080658 57907.0 257.117035 76872.0 260.066772 10881.0 265.049011 193435.0 266.056427 42812.0 267.064758 518981.0 268.039398 6788.0 268.072632 191608.0 269.045959 15306.0 269.080902 84986.0 269.113983 6984.0 270.052338 62252.0 270.088745 40489.0 271.060059 58454.0 271.095795 22539.0 273.111267 10211.0 275.092377 32678.0 277.050354 22557.0 278.056885 18374.0 279.029114 9888.0 279.064697 359866.0 280.072571 634583.0 281.044434 195230.0 281.079773 24730.0 282.05188 105273.0 282.088684 80741.0 283.059753 775383.0 284.067841 26081.0 285.0755 213330.0 285.11203 343229.0 294.078949 8676.0 295.059479 795849.0 296.064331 169731.0 297.039215 16216.0 297.073364 263786.0 298.046234 19944.0 298.083557 59939.0 299.052887 311490.0 300.063965 27979.0 300.098419 549577.0 307.059357 203382.0 308.066925 114750.0 309.038086 33302.0 309.075714 13991.0 310.047546 13549.0 310.083008 52322.0 311.054199 645343.0 311.091766 559489.0 312.056549 46374.0 313.069763 345277.0 313.107452 341524.0 314.077026 35643.0 323.053833 86038.0 323.088226 6047.0 324.085632 33045.0 325.067139 337884.0 326.076141 42138.0 327.084137 9981.0 328.093048 306403.0 329.101257 752068.0 335.053436 22341.0 339.048737 88482.0 340.081116 743812.0 341.101318 1493788.0 342.096771 65470.0 344.089996 20566.0 352.080078 161049.0 353.061523 41777.0 354.062714 10418.0 356.024323 8908.0 356.07547 273092.0 357.083466 6519.0 369.096497 78495.0 370.091736 268670.0 371.101105 23245.0 386.122589 1877268.0 453.17807 24936.0 468.20105 8210444.0 486.209259 5695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119073 PEPMASS=490.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yloxy]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(OCC(O)=NC4CCCCC4)ccc3o2)cc(OC)c1OC INCHI=InChI=1S/C26H29NO7/c1-30-23-11-16(12-24(31-2)26(23)32-3)22-14-20(28)19-13-18(9-10-21(19)34-22)33-15-25(29)27-17-7-5-4-6-8-17/h9-14,17H,4-8,15H2,1-3H3,(H,27,29) INCHIAUX=VMPZSBSETDXPSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119073 SCANS=16638 54.460098 17727.0 73.618759 3093.0 92.372383 3699.0 120.07795 5120.0 142.082016 3893.0 255.800323 3759.0 475.158051 35800.0 481.3125 6227.0 490.1828 12044351.0 493.024506 5351.0 500.02005 4417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119074 PEPMASS=512.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-cyclohexyl-2-[4-oxo-2-(3,4,5-trimethoxyphenyl)chromen-6-yloxy]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(OCC(O)=NC4CCCCC4)ccc3o2)cc(OC)c1OC INCHI=InChI=1S/C26H29NO7/c1-30-23-11-16(12-24(31-2)26(23)32-3)22-14-20(28)19-13-18(9-10-21(19)34-22)33-15-25(29)27-17-7-5-4-6-8-17/h9-14,17H,4-8,15H2,1-3H3,(H,27,29) INCHIAUX=VMPZSBSETDXPSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119074 SCANS=16639 56.840191 2444.0 60.067051 2564.0 60.539551 2516.0 65.69088 2229.0 89.83609 2168.0 90.705559 2730.0 92.37973 2798.0 102.229073 2320.0 104.288887 3408.0 151.943863 2251.0 303.412231 8836.0 303.448914 5299.0 343.107025 2415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119075 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Wogonin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 INCHIAUX=XLTFNNCXVBYBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119075 SCANS=16640 60.84026 2864.0 68.997147 4558.0 72.723213 2681.0 77.820343 2741.0 86.15432 3498.0 99.00708 10498.0 103.054024 37485.0 104.061577 14595.0 105.033493 31652.0 112.01487 5284.0 112.292168 2642.0 112.590462 2774.0 116.061661 17633.0 116.960876 3601.0 127.00222 11242.0 131.048782 32376.0 139.002396 10692.0 140.009964 5598.0 140.061981 11002.0 141.069733 11929.0 144.056549 26886.0 145.064163 5747.0 154.995636 3093.0 155.048767 14468.0 158.071671 5853.0 168.005432 58946.0 168.056824 77518.0 169.064865 3510.0 171.043442 30401.0 172.051254 17967.0 173.060028 5348.0 179.048782 135499.0 185.059387 6472.0 186.015823 50807.0 186.067352 10852.0 186.901215 3267.0 195.043503 3703.0 196.050903 22529.0 197.059753 17423.0 199.038849 14906.0 200.048508 4024.0 213.054245 29690.0 217.048996 11958.0 218.056839 28725.0 220.648315 3664.0 223.039368 3837.0 224.022583 16767.0 224.046158 36240.0 241.02272 4536.0 241.048645 74017.0 242.056839 135603.0 269.043915 110423.0 270.051758 4554851.0 283.838043 3525.0 284.030823 191020.0 285.075256 2817353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119076 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Wogonin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12 INCHI=InChI=1S/C16H12O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-8,17,19H,1H3 INCHIAUX=XLTFNNCXVBYBSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119076 SCANS=16641 51.796322 2068.0 57.928638 2639.0 65.003227 2673.0 73.962151 2540.0 78.178726 2182.0 82.408943 2917.0 83.372757 2724.0 99.636482 2450.0 110.000847 26931.0 117.014481 2654.0 119.013344 14438.0 135.008789 11609.0 136.223282 3203.0 137.023529 3390.0 137.995285 11472.0 139.055267 15337.0 141.990768 5208.0 148.986786 2447.0 163.003555 147466.0 165.990829 42964.0 171.044891 11234.0 183.50975 2188.0 184.052933 38062.0 190.997589 2603.0 195.044998 5167.0 196.053131 17972.0 198.032837 23883.0 203.306549 2328.0 211.039932 15161.0 212.048584 4642.0 215.282822 3411.0 223.039444 3574.0 224.047318 10013.0 239.034485 29428.0 240.042572 12722.0 267.029907 29334.0 268.037537 448401.0 283.060883 244870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119077 PEPMASS=503.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{4-[(4-bromophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-b enzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C28H27BrN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-6-4-3-5-22(23)30-24)19-9-13-21(14-10-19)33-17-18-7-11-20(29)12-8-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=NLQOUEKNYYLECS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119077 SCANS=16642 55.05463 15992.0 59.67482 3198.0 66.046783 6389.0 76.154221 3293.0 83.049316 171619.0 88.477417 3281.0 89.038498 21861.0 90.046516 39938.0 91.343384 3455.0 94.182892 3079.0 96.239616 2895.0 116.049538 3980.0 119.060417 14655.0 130.064621 13165.0 131.060944 6715.0 132.067764 19647.0 133.075928 75005.0 156.067734 5987.0 157.075974 255404.0 158.08342 4128.0 159.091583 43001.0 168.964554 816684.0 170.962631 6272.0 173.107544 22204.0 175.086594 3465.0 177.065918 3276.0 183.091553 7312.0 185.070755 842882.0 197.106766 12323.0 199.087418 4148.0 199.122589 19461.0 208.098953 6626.0 211.08577 16191.0 215.118164 30418.0 223.122375 38952.0 225.102875 19683.0 240.165497 3843.0 241.133118 3083761.0 249.10199 13782.0 277.097015 7724.0 304.587006 3264.0 333.160217 12998.0 422.086334 3352.0 450.06369 3253.0 503.130249 117797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119078 PEPMASS=525.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-{4-[(4-bromophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-b enzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C28H27BrN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-6-4-3-5-22(23)30-24)19-9-13-21(14-10-19)33-17-18-7-11-20(29)12-8-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=NLQOUEKNYYLECS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119078 SCANS=16643 64.151482 2443.0 65.915047 2546.0 90.554703 2379.0 118.647331 2721.0 134.270218 3003.0 169.256271 2628.0 173.167328 2499.0 234.899902 2746.0 282.320068 3207.0 355.141632 24386.0 418.260681 2753.0 475.529785 3539.0 525.114136 1273378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119079 PEPMASS=501.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{4-[(4-bromophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-b enzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C28H27BrN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-6-4-3-5-22(23)30-24)19-9-13-21(14-10-19)33-17-18-7-11-20(29)12-8-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=NLQOUEKNYYLECS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119079 SCANS=16644 73.960907 3180.0 78.918602 75671.0 90.268257 2775.0 93.034477 141285.0 104.300751 3172.0 110.718613 2963.0 118.666023 2989.0 119.050163 32394.0 121.029251 22417.0 123.044937 15177.0 130.054794 3627.0 131.061508 137576.0 136.219711 3114.0 145.041046 13061.0 157.076309 4340.0 159.043655 4158.0 162.043518 14305.0 163.052353 3015.0 171.093033 4211.0 181.077698 5613.0 183.055786 6272.0 193.077179 30367.0 197.108215 76914.0 199.075821 5521.0 200.422867 3056.0 201.092712 37102.0 211.08812 40830.0 216.990921 4495.0 223.087555 73776.0 226.111404 14693.0 235.087158 5960.0 237.074234 2771.0 239.118866 303169.0 247.088455 14140.0 263.365082 2835.0 266.986237 3456.0 275.082855 59459.0 284.095123 45899.0 298.110535 35058.0 299.118805 361648.0 313.133972 26870.0 314.142303 34814.0 315.151123 6376.0 317.129517 5182.0 328.984222 5149.0 331.14447 28038.0 332.15329 37297.0 346.132385 70235.0 416.97879 5421.0 483.106445 40364.0 501.118439 455857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119080 PEPMASS=547.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-{4-[(4-bromophenyl)methoxy]phenyl}-3,3-dimethyl-2,3,4-trihydro-5H,10H,11H-b enzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(OCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C28H27BrN2O2/c1-28(2)15-24-26(25(32)16-28)27(31-23-6-4-3-5-22(23)30-24)19-9-13-21(14-10-19)33-17-18-7-11-20(29)12-8-18/h3-14,27,30-31H,15-17H2,1-2H3 INCHIAUX=NLQOUEKNYYLECS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119080 SCANS=16645 66.748482 3167.0 68.995461 13672.0 74.379433 2446.0 75.808983 3131.0 92.387962 2583.0 108.128761 3126.0 112.985649 13836.0 136.218903 3199.0 157.03537 3602.0 157.984756 3088.0 199.479034 2808.0 206.897781 5754.0 264.462189 2759.0 299.117615 4615.0 345.743286 2661.0 501.118378 13346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119081 PEPMASS=264.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H15NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,17) INCHIAUX=SOHDJPBMTCUKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119081 SCANS=16646 55.018589 2655.0 62.07589 2165.0 71.013519 3180.0 73.973717 2512.0 92.050491 35167.0 94.02951 4510.0 99.008713 164631.0 99.016098 5347.0 107.037804 3711.0 122.025032 3370.0 128.297211 2352.0 135.032578 196567.0 136.040222 49006.0 136.242569 2808.0 148.077026 20755.0 150.055832 2343.0 160.310654 2302.0 164.071716 345545.0 171.202499 2296.0 192.067352 14168.0 206.057236 2513.0 220.098282 13516.0 257.651093 2235.0 264.08786 39655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119082 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H15NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,17) INCHIAUX=SOHDJPBMTCUKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119082 SCANS=16647 53.03912 15949.0 55.018379 161022.0 58.283791 2464.0 63.27927 2876.0 65.039108 6289.0 69.309723 3185.0 73.028763 130010.0 77.038971 3414.0 79.054626 15440.0 92.049606 95452.0 93.057617 10594.0 94.0653 411789.0 95.0494 13516.0 97.028679 3441.0 101.023354 287226.0 103.017883 36341.0 103.054359 14354.0 104.301781 3917.0 105.069878 18044.0 106.065117 30104.0 108.044189 21343.0 118.065659 4633.0 119.033638 5046.0 120.044456 637009.0 120.080727 108586.0 120.090523 4426.0 121.028412 25001.0 122.096191 26583.0 123.080627 2864.0 130.064972 49855.0 132.044617 24088.0 133.075958 5975.0 134.096039 3752.0 136.039261 20439.0 136.075912 21702.0 138.054993 430175.0 144.080719 11445.0 146.060165 4805.0 148.075684 360719.0 153.104233 2953.0 158.001617 3262.0 158.096664 11797.0 164.034607 40771.0 164.070587 107494.0 166.086288 733173.0 174.054779 34450.0 176.070602 603795.0 176.107224 14742.0 177.06543 11468.0 192.065491 118585.0 192.101089 5509.0 202.049332 103143.0 202.082825 3540.0 204.102356 24773.0 220.06041 47871.0 220.096878 12396.0 248.091583 1072571.0 266.101837 43370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119083 PEPMASS=248.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H15NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,17) INCHIAUX=SOHDJPBMTCUKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119083 SCANS=16648 51.02375 4477.0 53.039131 35168.0 55.018372 226491.0 63.08815 2853.0 65.038971 47496.0 66.748337 3178.0 69.034088 4370.0 73.0289 11025.0 75.023376 17085.0 77.039391 14512.0 79.054466 36964.0 81.033783 12293.0 83.013046 4361.0 83.68689 2770.0 91.054329 5010.0 92.049606 349647.0 93.033539 5791.0 93.070007 13179.0 94.065239 406516.0 95.049316 32154.0 97.028381 10973.0 100.130043 2875.0 103.017792 134386.0 103.053947 45938.0 104.0495 15465.0 105.069878 45946.0 106.065033 90113.0 108.044312 96090.0 110.059517 3044.0 111.043999 4872.0 116.049828 2973.0 118.064796 23439.0 118.659912 4092.0 119.073402 10858.0 120.044411 872255.0 120.08075 262259.0 121.028351 88077.0 122.096474 50346.0 123.080452 6739.0 125.023438 5413.0 130.065109 171375.0 132.044373 82884.0 132.054337 2645.0 133.07605 18308.0 134.096512 15185.0 136.039322 90749.0 136.075699 64981.0 138.054993 59039.0 143.072632 5972.0 144.080276 28198.0 146.060303 16966.0 147.067749 5096.0 148.075638 669881.0 149.0345 3290.0 150.054794 11208.0 155.263412 3029.0 158.096375 26133.0 162.054932 3082.0 164.034546 139555.0 164.07048 333249.0 166.086166 26126.0 167.070801 14738.0 174.054886 95808.0 176.070587 2192808.0 177.065796 41468.0 186.091965 14757.0 192.065369 248013.0 202.049072 274212.0 202.085419 9722.0 204.101883 103392.0 220.060349 259666.0 220.095337 30425.0 248.091507 1775846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119084 PEPMASS=529.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H15NO5/c1-2-19-13(18)9-3-5-10(6-4-9)14-11(15)7-8-12(16)17/h3-6H,2,7-8H2,1H3,(H,14,15)(H,16,17) INCHIAUX=SOHDJPBMTCUKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119084 SCANS=16649 55.01852 10473.0 66.762306 2513.0 71.013184 4527.0 73.972633 2522.0 91.04232 4087.0 92.050323 38420.0 94.02919 6484.0 99.008507 247884.0 122.024818 4591.0 122.08033 2609.0 135.032288 229678.0 136.039932 57457.0 148.076508 13489.0 153.037354 3201.0 164.071411 535531.0 192.066345 22316.0 207.981979 13436.0 220.097443 27198.0 264.087555 364406.0 549.900024 3300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119085 PEPMASS=401.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-((1Z)-2-{[4-(3-nitrophenyl)(1,3-thiazol-2-yl)]amino}-2-azavinyl)-2,6-dimetho xyphenol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O INCHI=InChI=1S/C18H16N4O5S/c1-26-15-6-11(7-16(27-2)17(15)23)9-19-21-18-20-14(10-28-18)12-4-3-5-13(8-12)22(24)25/h3-10,23H,1-2H3,(H,20,21)/b19-9- INCHIAUX=POQVSPHJDYXGDL-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119085 SCANS=16650 53.039101 30526.0 65.038933 35063.0 66.046692 12384.0 66.749878 3552.0 67.041847 3433.0 67.054771 25532.0 78.046806 7032.0 79.054459 15993.0 80.049744 43880.0 81.033638 7449.0 81.057632 3920.0 82.041451 5547.0 84.00325 4825.0 92.049438 6314.0 92.387917 4016.0 93.033783 23463.0 93.057297 25409.0 94.02861 13280.0 94.065079 5042.0 95.049187 338197.0 97.028503 3813.0 97.064537 4864.0 104.049622 22657.0 104.293373 3884.0 105.044647 13572.0 106.064987 87517.0 107.012718 6207.0 107.048988 16494.0 107.073181 35039.0 108.044159 13605.0 108.056953 15782.0 109.052467 3966.0 109.064873 3734.0 110.036087 34467.0 110.059753 3620.0 111.043938 30386.0 119.47319 3329.0 120.04438 66864.0 121.010933 12328.0 121.052116 121190.0 122.005707 70543.0 122.023491 16634.0 122.036774 4050.0 122.05999 63510.0 123.013817 14412.0 123.043922 430920.0 124.075417 4070.0 125.023323 33995.0 125.059532 48509.0 129.04451 5403.0 130.260422 3470.0 134.006195 5950.0 134.018448 16237.0 134.059799 35798.0 135.013199 6768.0 136.039032 31218.0 137.047165 71148.0 137.058624 6148.0 138.031006 4083.0 138.054749 59738.0 140.046722 1145112.0 146.005692 154107.0 147.013351 64473.0 148.02124 7369.0 149.016846 41451.0 149.046799 45801.0 150.00032 7658.0 150.054764 119351.0 151.008194 3949.0 152.033707 6530.0 152.070129 43336.0 153.041809 24468.0 153.054947 18112.0 155.070084 286416.0 162.054382 63925.0 164.033234 30228.0 165.04126 25947.0 166.049637 181787.0 167.057358 76933.0 170.080215 4209.0 173.016342 42980.0 174.024536 987941.0 175.03244 136143.0 175.045914 3420.0 177.010895 31839.0 179.003693 14181.0 179.986938 5111.0 180.065308 361983.0 181.073105 311720.0 182.081055 2241955.0 190.019836 5304.0 191.027313 32102.0 193.006577 5787.0 199.042557 4908.0 203.014587 136377.0 203.05632 3524.0 204.022263 5497.0 207.02211 3824.0 207.076263 3940.0 208.029831 67839.0 220.017197 121805.0 221.025131 92709.0 222.03299 60966.0 247.028412 19184.0 312.075226 5356.0 342.107483 17307.0 369.064148 45277.0 401.090668 740856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119086 PEPMASS=399.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-((1Z)-2-{[4-(3-nitrophenyl)(1,3-thiazol-2-yl)]amino}-2-azavinyl)-2,6-dimetho xyphenol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O INCHI=InChI=1S/C18H16N4O5S/c1-26-15-6-11(7-16(27-2)17(15)23)9-19-21-18-20-14(10-28-18)12-4-3-5-13(8-12)22(24)25/h3-10,23H,1-2H3,(H,20,21)/b19-9- INCHIAUX=POQVSPHJDYXGDL-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119086 SCANS=16651 57.084278 2978.0 57.975189 34987.0 59.536331 2486.0 60.974812 4173.0 65.014069 15403.0 66.066177 2345.0 66.752991 2785.0 70.983177 193298.0 71.990982 17814.0 73.877113 2333.0 85.970154 4170.0 89.111076 2519.0 92.928886 5337.0 98.16803 2616.0 118.029541 11247.0 120.008888 17564.0 134.006424 4709.0 143.025085 6401.0 145.04097 5103.0 148.003876 50931.0 148.02829 4939.0 148.993591 4342.0 149.035263 3664.0 156.032852 11151.0 162.002228 12405.0 162.0186 3513.0 163.027603 44778.0 173.018341 13705.0 174.001785 14947.0 174.028793 3705.0 174.997391 5844.0 175.0383 12172.0 176.005676 5035.0 177.997009 176859.0 178.050888 38871.0 186.030869 5870.0 188.005615 26383.0 189.013367 19298.0 193.686249 2944.0 202.008469 105338.0 202.991501 4292.0 205.007675 35183.0 206.009308 19478.0 216.98851 3663.0 217.968552 4259.0 218.003143 423148.0 219.010971 1016206.0 220.018524 115796.0 266.986389 4910.0 283.183594 3132.0 329.044037 13217.0 378.980438 6338.0 384.049042 44297.0 398.981689 15465.0 399.076813 408140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119087 PEPMASS=400.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-((1Z)-2-{[4-(3-nitrophenyl)(1,3-thiazol-2-yl)]amino}-2-azavinyl)-2,6-dimetho xyphenol CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O INCHI=InChI=1S/C18H16N4O5S/c1-26-15-6-11(7-16(27-2)17(15)23)9-19-21-18-20-14(10-28-18)12-4-3-5-13(8-12)22(24)25/h3-10,23H,1-2H3,(H,20,21)/b19-9- INCHIAUX=POQVSPHJDYXGDL-OCKHKDLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119087 SCANS=16652 57.033649 3899.0 57.2379 2829.0 58.874111 3097.0 65.038963 35625.0 66.752586 3553.0 67.054649 3831.0 73.962837 3360.0 76.102211 3190.0 78.046654 42153.0 79.054482 46972.0 80.049583 6615.0 81.033638 11046.0 82.041687 19533.0 82.408447 2967.0 83.013397 4694.0 85.028572 6395.0 91.054176 10337.0 92.049591 18547.0 93.033493 45883.0 94.028671 15901.0 95.04921 32954.0 104.049217 11748.0 105.033501 27678.0 106.04126 10945.0 106.065117 69548.0 107.04908 14112.0 107.072502 4065.0 108.044182 3565.0 108.057259 3216.0 109.028519 33020.0 109.05188 5527.0 110.000107 2573.0 110.036087 56957.0 111.043991 45952.0 116.049431 12231.0 117.057663 3370.0 120.044434 21001.0 122.023811 23073.0 122.059937 17075.0 123.043739 34393.0 124.075928 3585.0 125.059502 78996.0 125.069206 4540.0 133.010345 3351.0 133.028412 24723.0 134.017273 2860.0 134.059967 69275.0 136.039398 4546.0 137.023529 5581.0 137.047226 97649.0 137.059341 9261.0 146.005463 5547.0 148.021454 12944.0 148.03894 4791.0 150.054825 30281.0 151.009613 3700.0 151.038666 18342.0 152.034149 4966.0 152.070847 25330.0 153.042267 3429.0 153.054642 14358.0 155.033737 3195.0 161.046783 40896.0 162.054825 284207.0 163.032944 3364.0 163.062531 5270.0 165.041611 11426.0 166.025162 5810.0 166.050003 16751.0 167.034286 3125.0 172.216522 2556.0 174.024338 118870.0 175.032349 159126.0 178.049438 20216.0 179.056763 4771.0 180.065277 240752.0 181.072617 6226.0 182.080948 4475.0 184.036453 29734.0 191.027023 3090.0 198.052231 15155.0 203.014557 13212.0 204.023087 13088.0 205.03064 19826.0 207.021957 16555.0 208.029953 18305.0 220.01709 10813.0 221.02507 283143.0 222.03302 28790.0 340.02771 2703.0 370.071564 12209.0 373.908173 2787.0 383.07962 36890.0 399.076111 24547.0 400.08197 160465.0 541.529785 2666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119088 PEPMASS=419.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl] piperazinyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 INCHI=InChI=1S/C24H26N4O3/c1-17-21(18(2)28(25-17)20-6-4-3-5-7-20)15-26-10-12-27(13-11-26)24(29)19-8-9-22-23(14-19)31-16-30-22/h3-9,14H,10-13,15-16H2,1-2H3 INCHIAUX=BKZYAVMAJSKPSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119088 SCANS=16653 53.039139 14940.0 61.733849 3131.0 68.049744 7191.0 68.053978 3236.0 74.824783 3077.0 77.034927 4380.0 77.039581 14203.0 82.065582 34991.0 82.414131 3425.0 91.054314 18560.0 95.048843 3626.0 103.054253 70837.0 104.049339 4628.0 115.054367 56133.0 117.057449 13511.0 117.069893 63649.0 118.065109 139270.0 127.054123 3331.0 128.049622 75780.0 128.060913 7117.0 129.057312 14049.0 130.065475 26262.0 131.060333 3903.0 132.067963 6269.0 133.076202 43396.0 141.069992 19463.0 142.065323 22156.0 142.076843 3201.0 143.060501 50763.0 143.07312 210619.0 144.080902 566270.0 145.064728 14672.0 145.076324 26841.0 145.08876 21427.0 146.060181 47661.0 148.075546 3646.0 149.023392 5775.0 155.060532 13017.0 156.06778 12281.0 157.075684 22310.0 158.096863 36815.0 159.067993 6153.0 160.076447 15828.0 162.090607 3666.0 167.073013 52482.0 168.081192 74653.0 169.07608 78229.0 170.083893 153831.0 183.091095 25002.0 184.099228 14782.0 184.45871 4902.0 185.107483 6809929.0 215.488419 3486.0 275.56604 3580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119089 PEPMASS=441.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl] piperazinyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 INCHI=InChI=1S/C24H26N4O3/c1-17-21(18(2)28(25-17)20-6-4-3-5-7-20)15-26-10-12-27(13-11-26)24(29)19-8-9-22-23(14-19)31-16-30-22/h3-9,14H,10-13,15-16H2,1-2H3 INCHIAUX=BKZYAVMAJSKPSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119089 SCANS=16654 66.753868 2627.0 67.006317 2402.0 69.498993 2478.0 73.965942 3532.0 116.396599 3297.0 118.676353 3541.0 198.45697 2951.0 222.441406 2836.0 350.715179 3118.0 441.18985 2363284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119090 PEPMASS=405.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chlormadinone acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1 INCHIAUX=QMBJSIBWORFWQT-DFXBJWIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119090 SCANS=16655 53.039059 3835.0 55.018318 2975.0 55.05468 18736.0 59.049431 6166.0 67.054466 56357.0 69.070221 12880.0 70.626999 2818.0 74.48278 3639.0 79.054443 43273.0 81.070007 52693.0 83.049316 23722.0 85.064812 13792.0 89.4627 2972.0 91.054199 78824.0 93.069901 99881.0 95.08548 42936.0 97.064743 115205.0 99.080101 7227.0 105.069794 108992.0 107.048943 5543.0 107.085426 54509.0 109.064552 14201.0 109.101051 39364.0 111.079758 4252.0 113.058823 4516.0 115.053513 3647.0 117.069641 31822.0 119.085358 43312.0 121.064636 24362.0 121.101059 48086.0 123.080353 7111.0 127.03038 5469.0 128.061813 12800.0 129.069412 26213.0 130.077301 6246.0 131.049332 3773.0 131.085449 105108.0 132.09256 7160.0 133.064514 15085.0 133.101059 269198.0 135.080109 20050.0 135.117249 5699.0 137.09523 5733.0 139.031174 5439.0 141.069427 26211.0 142.077225 35014.0 143.026047 4163.0 143.085464 94424.0 144.093231 7131.0 145.064835 19269.0 145.101028 108543.0 147.080643 13752.0 147.116684 51685.0 149.09581 4747.0 151.112 5630.0 153.047043 4554.0 153.069489 14740.0 154.077332 6985.0 155.08519 82262.0 156.093155 12058.0 157.064835 18676.0 157.101334 41002.0 157.959946 4202.0 158.072647 4802.0 159.080475 33635.0 159.116531 26546.0 160.087708 4695.0 161.095749 20863.0 163.030472 4179.0 163.112137 3797.0 165.046387 16267.0 165.069611 19092.0 165.665848 3286.0 166.076584 4514.0 167.026245 4224.0 167.085205 37903.0 168.092712 21448.0 169.040924 7623.0 169.100845 63151.0 170.108765 4800.0 171.080246 102723.0 171.116455 36375.0 172.088333 12923.0 173.096039 87827.0 173.13269 23736.0 175.111435 60970.0 177.04599 13385.0 178.077866 11998.0 179.062119 6255.0 179.085037 47089.0 180.093124 20279.0 181.040665 16018.0 181.10083 79384.0 182.108566 15379.0 183.080231 4882.0 183.116714 77337.0 184.123474 3540.0 185.095856 17363.0 185.132446 16351.0 187.110748 6416.0 189.046249 47101.0 191.028351 3538.0 191.06218 6770.0 191.085007 18064.0 192.092865 27463.0 193.04129 7238.0 193.079987 5283.0 193.100754 72415.0 194.108551 32197.0 195.056732 34078.0 195.080002 19097.0 195.116562 65858.0 196.088684 4994.0 196.124481 13669.0 197.096222 28863.0 197.132156 20406.0 199.11113 7143.0 203.06221 23337.0 203.083908 6009.0 203.106537 5478.0 205.040909 19921.0 205.077286 36866.0 205.100967 49475.0 206.108536 20134.0 207.05719 123757.0 207.079208 6012.0 207.096146 4571.0 207.116455 90446.0 208.124283 26678.0 209.096924 32444.0 209.132278 106084.0 210.10347 18441.0 210.139984 40936.0 211.111313 40833.0 211.14743 4781.0 212.118912 16942.0 213.089767 16446.0 213.126862 7665.0 215.061371 19541.0 215.106567 17481.0 217.077042 38663.0 217.100739 15124.0 218.108902 14683.0 219.093292 13914.0 219.116638 37622.0 220.124771 13175.0 221.095123 13823.0 221.132568 46837.0 222.102631 4809.0 222.139954 17504.0 223.111755 50976.0 223.147842 170289.0 224.118607 6674.0 224.155228 5881.0 225.126907 47890.0 225.163803 7450.0 229.077011 18753.0 230.085098 12159.0 231.055847 4210.0 231.09259 14659.0 231.117203 6321.0 232.124161 19950.0 233.073074 4710.0 233.132034 96150.0 234.139603 21575.0 235.086975 31506.0 235.111664 26679.0 235.147827 22328.0 236.119217 13073.0 237.126617 34245.0 237.163452 17421.0 238.133957 4443.0 238.170914 7387.0 239.142395 7694.0 239.179626 6580.0 241.077621 6764.0 243.092651 43166.0 243.116592 5548.0 244.100464 7063.0 245.074753 4181.0 245.079681 5298.0 245.108749 73949.0 245.134079 5236.0 247.147659 56540.0 248.156204 30028.0 249.128174 16617.0 249.163467 114378.0 250.135361 75037.0 251.142578 303281.0 252.151505 31919.0 253.158768 13466.0 257.108521 67049.0 259.089539 5396.0 261.126831 4598.0 263.144012 4900.0 263.177521 6910.0 265.158264 244081.0 266.166168 124030.0 267.173859 445873.0 268.182953 5472.0 269.109375 19586.0 271.087463 26334.0 273.164093 13509.0 276.149475 6459.0 277.159332 4897.0 283.122833 14192.0 285.139496 42771.0 286.112488 7130.0 287.119415 101528.0 291.174225 93212.0 294.15921 4049.0 301.134735 531321.0 302.142578 167908.0 303.150391 243514.0 309.184204 793530.0 327.15097 70303.0 345.160919 589425.0 359.451569 3288.0 389.101166 4442.0 405.133881 13482.0 405.181915 330137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119091 PEPMASS=467.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(4-meth ylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C25H26N2O5S/c1-17-8-10-20(11-9-17)26-25(28)22-14-18-6-4-5-7-19(18)16-27(22)33(29,30)21-12-13-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28) INCHIAUX=VSAFJVVYQJLSNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119091 SCANS=16656 50.015629 5049.0 51.02346 23165.0 53.03635 7419.0 53.039131 147672.0 55.01836 19479.0 55.054741 7925.0 57.033958 3761.0 65.039124 76558.0 66.046883 135028.0 66.752159 3574.0 67.018448 6666.0 67.054626 13977.0 68.026123 20218.0 68.993622 6183.0 68.997551 110908.0 69.033928 53784.0 73.966377 3225.0 75.044411 24406.0 77.039017 34175.0 79.018333 28589.0 79.054588 430511.0 80.026031 3560.0 81.033737 53545.0 81.070213 100136.0 82.041656 61937.0 85.028702 22457.0 85.064934 4010.0 91.054337 27523.0 92.025902 34620.0 93.033707 5605.0 94.041496 291037.0 95.013008 27250.0 95.049377 65279.0 97.028267 29321.0 98.0364 118053.0 99.044319 5498.0 103.053864 4745.0 105.033363 40860.0 105.044899 20593.0 107.01268 18150.0 107.04911 48650.0 108.056236 4148.0 109.028511 232027.0 109.06485 273582.0 110.03656 40959.0 111.007759 130829.0 111.044281 13941.0 113.023407 4565.0 113.059624 15220.0 115.039146 4462.0 115.054359 14397.0 117.057381 17518.0 118.065483 3812.0 121.028427 35947.0 122.036293 327628.0 123.007721 4981.0 125.023483 4525.0 125.059723 151154.0 126.031197 346254.0 130.065186 266437.0 132.080841 914211.0 134.852585 3558.0 135.044312 12196.0 135.056076 3750.0 137.023453 31186.0 137.059677 41519.0 137.684219 3917.0 140.047058 13432.0 140.69426 3197.0 141.054688 99195.0 146.936295 3303.0 153.054657 814073.0 155.070282 619426.0 158.929047 3312.0 165.065948 228466.0 172.112091 4860.0 178.08725 4652.0 184.933914 3760.0 201.021606 550191.0 207.647247 3239.0 216.832138 3333.0 223.516632 3469.0 332.094849 2490671.0 392.091156 3609.0 405.638519 4557.0 467.164551 33665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119092 PEPMASS=489.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(4-meth ylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C25H26N2O5S/c1-17-8-10-20(11-9-17)26-25(28)22-14-18-6-4-5-7-19(18)16-27(22)33(29,30)21-12-13-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28) INCHIAUX=VSAFJVVYQJLSNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119092 SCANS=16657 50.003052 2703.0 86.562019 2804.0 92.390663 5219.0 96.26474 3195.0 114.853493 3128.0 129.054626 7204.0 132.080643 4454.0 157.310928 3127.0 158.397552 3249.0 175.32782 2975.0 233.981857 3033.0 287.115295 7380.0 355.525421 3012.0 474.121948 4724.0 489.145538 4123724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119093 PEPMASS=465.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(4-meth ylphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C25H26N2O5S/c1-17-8-10-20(11-9-17)26-25(28)22-14-18-6-4-5-7-19(18)16-27(22)33(29,30)21-12-13-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28) INCHIAUX=VSAFJVVYQJLSNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119093 SCANS=16658 63.962029 223365.0 66.539993 2414.0 67.018578 65497.0 68.997864 5471.0 73.976479 3127.0 79.957069 69831.0 80.102722 2512.0 83.013512 4014.0 92.402519 4342.0 93.034714 3347.0 95.013817 28265.0 107.013519 3997.0 107.050438 6579.0 110.001106 5554.0 111.008827 60402.0 123.008926 101532.0 123.045227 259192.0 125.024277 12444.0 137.060822 17478.0 138.032349 143324.0 139.003784 15624.0 148.831177 2646.0 153.055496 5042.0 181.050629 30074.0 192.928833 3833.0 201.022919 1256150.0 290.986389 5550.0 356.515137 2729.0 464.988983 5296.0 480.628235 2976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119094 PEPMASS=511.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(4-meth ylphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C)cc2)cc1OC INCHI=InChI=1S/C25H26N2O5S/c1-17-8-10-20(11-9-17)26-25(28)22-14-18-6-4-5-7-19(18)16-27(22)33(29,30)21-12-13-23(31-2)24(15-21)32-3/h4-13,15,22H,14,16H2,1-3H3,(H,26,28) INCHIAUX=VSAFJVVYQJLSNT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119094 SCANS=16659 59.44302 2665.0 63.9622 18033.0 64.582916 2417.0 67.018593 4730.0 67.914223 2343.0 67.919373 2605.0 70.684547 2357.0 79.957077 3312.0 84.505791 2709.0 86.498367 2849.0 92.401772 3116.0 102.957268 5668.0 111.009193 2802.0 111.78595 2467.0 112.985336 3391.0 123.045448 21540.0 138.033112 12795.0 159.811935 2844.0 175.166977 3489.0 177.586075 3203.0 201.022568 84504.0 510.981476 4809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119095 PEPMASS=380.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c1-11(17-21-14-8-4-5-9-15(14)22-17)20-16(25)10-27-19-23-13-7-3-2-6-12(13)18(26)24-19/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=JHPMZSYLGXPICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119095 SCANS=16660 56.049831 5431.0 58.81889 3282.0 65.038857 34590.0 65.67498 3704.0 70.104149 3269.0 77.038918 7989.0 81.315842 4013.0 92.0495 222481.0 99.598663 4300.0 104.049316 40971.0 104.266388 4159.0 105.03331 26117.0 116.016258 17515.0 118.065033 5918.0 119.060242 479704.0 120.04425 22321.0 131.060196 148699.0 132.044235 3359132.0 133.075745 7440.0 143.060303 28241.0 144.625504 4540.0 145.075806 7089434.0 146.083145 4555.0 147.054993 55988.0 147.091843 37497.0 147.10289 4274.0 150.054703 838051.0 157.075729 16022.0 158.070801 21911.0 159.055222 122025.0 159.078232 96847.0 159.092255 6576.0 160.086624 699193.0 162.000397 37128.0 162.102264 2193671.0 163.032425 5588.0 164.057816 5503.0 174.102448 23821.0 177.04715 5965.0 184.086548 99970.0 185.069733 8430.0 187.073639 383775.0 188.08139 513867.0 189.047775 5169.0 191.026917 974274.0 193.042587 25696.0 200.081711 7193.0 202.097046 916853.0 217.042313 7397.0 218.037399 17012.0 219.021805 1630680.0 234.068832 44216.0 236.048264 36070.0 362.105774 114342.0 380.116455 2007197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119096 PEPMASS=378.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c1-11(17-21-14-8-4-5-9-15(14)22-17)20-16(25)10-27-19-23-13-7-3-2-6-12(13)18(26)24-19/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=JHPMZSYLGXPICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119096 SCANS=16661 57.162071 2417.0 57.975189 62554.0 60.52737 3214.0 62.684639 2435.0 65.523857 2450.0 68.137756 2903.0 69.617577 2890.0 70.346008 2622.0 71.365051 3218.0 104.277283 3979.0 113.029716 2526.0 117.045769 122188.0 117.055023 4475.0 122.250397 2734.0 142.04071 10552.0 143.061646 44535.0 145.040649 78794.0 160.051697 1023957.0 160.087906 484810.0 161.03508 27581.0 176.00499 5565.0 177.012817 122098.0 182.100922 3272.0 186.068146 3325.0 188.66246 2635.0 189.012878 87786.0 190.038925 10500.0 191.02861 78087.0 200.046539 10820.0 217.00795 98813.0 234.034103 15938.0 270.683685 2568.0 283.505615 2905.0 304.120453 564870.0 378.103149 273361.0 378.160492 5904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119097 PEPMASS=190.562 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c1-11(17-21-14-8-4-5-9-15(14)22-17)20-16(25)10-27-19-23-13-7-3-2-6-12(13)18(26)24-19/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=JHPMZSYLGXPICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119097 SCANS=16662 55.93462 2373.0 65.039001 49581.0 70.627609 2751.0 72.937332 26730.0 77.039108 3646.0 90.033943 25911.0 90.947701 13841.0 92.049538 291975.0 93.052834 4870.0 93.13102 2829.0 96.377586 2782.0 104.049278 26972.0 104.272797 3943.0 105.033386 13672.0 105.962761 5292.0 113.963562 52090.0 117.044724 15620.0 118.064812 6251.0 119.036293 5888.0 119.060303 264796.0 120.044312 233277.0 120.064201 7222.0 121.047729 12598.0 122.968697 14373.0 128.950851 3430.0 130.966263 4927.0 131.060394 3466.0 131.974106 26711.0 132.044312 1427584.0 132.067764 171446.0 133.047882 61094.0 133.071808 5543.0 136.462723 5390.0 137.046768 21146.0 141.958618 11211.0 143.060547 6808.0 144.067749 5754.0 145.041 84511.0 145.075912 3235438.0 145.467422 15998.0 146.023834 11600.0 146.07962 148849.0 147.054794 20925.0 148.976974 12491.0 149.955643 20032.0 150.054794 425545.0 151.058075 13908.0 158.047348 31657.0 158.961151 11390.0 159.969116 6812.0 160.086746 146870.0 161.088745 4285.0 162.000702 43664.0 162.102386 109012.0 163.050308 42427.0 178.019379 107845.0 178.034775 4402.0 179.026672 34053.0 190.562241 433007.0 191.0271 540424.0 191.063248 45922.0 192.030655 28269.0 192.123779 3030.0 193.041458 3500.0 218.037552 12761.0 219.021957 1337679.0 220.025085 70044.0 236.085129 37615.0 258.74411 2682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119098 PEPMASS=362.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3-ca rboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO7/c1-22-13-6-10(7-14(23-2)16(13)24-3)15-11(17(20)25-4)8-19-9-12(15)18(21)26-5/h6-9,15,19H,1-5H3 INCHIAUX=SQXBIMXUPKOHRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119098 SCANS=16663 56.116489 21638.0 58.73394 21961.0 63.023479 59740.0 64.743607 20364.0 65.002823 953662.0 65.039207 160440.0 65.998093 119393.0 67.01844 184438.0 68.997757 151364.0 69.034073 36282.0 72.992523 25882.0 74.558113 23480.0 78.034477 30203.0 79.018723 36247.0 81.034302 1183521.0 82.005653 292234.0 83.013443 35713.0 84.992813 41587.0 90.034752 36028.0 91.018738 28291.0 92.013763 184334.0 92.050484 94696.0 93.034401 574672.0 95.013573 192526.0 96.993057 364781.0 97.029343 754435.0 98.000511 188100.0 98.024681 170362.0 99.008659 175647.0 99.044388 27541.0 106.029922 255729.0 107.013847 41436.0 108.021637 270857.0 108.04525 101141.0 109.016327 159682.0 109.02932 1873596.0 110.000816 1463496.0 111.008827 153472.0 112.988007 209121.0 113.024261 39306.0 118.029579 172460.0 120.045326 26515.0 120.993134 1214269.0 121.029518 374055.0 122.001709 346959.0 122.024681 4997401.0 123.008667 555606.0 123.032532 54300.0 123.045082 103241.0 124.04026 2807740.0 124.988213 404310.0 125.024338 1655405.0 125.033974 32030.0 125.995796 2471981.0 129.990601 184114.0 134.024582 1089816.0 136.039993 118408.0 136.23848 29619.0 137.024368 10655313.0 137.995789 2716206.0 138.032227 33901.0 138.056015 131156.0 139.003723 206225.0 139.027847 191801.0 139.038574 27697.0 140.011185 319340.0 140.982773 97429.0 141.019196 1274779.0 146.024796 131918.0 150.019501 211033.0 150.056 570743.0 151.027985 44020.0 152.011063 34096.0 152.035416 103973.0 152.048706 24492.0 153.019333 5357293.0 153.055649 2505932.0 153.990753 1413563.0 154.005295 42715.0 155.034988 2071424.0 162.019714 154041.0 164.034775 26513.0 166.050995 983916.0 167.071609 31164.0 168.007263 35160.0 168.042908 1319954.0 169.014328 564810.0 170.024384 45135.0 174.020218 35282.0 180.030106 380139.0 181.01445 560006.0 182.061218 33607.0 184.040222 31927.0 192.031235 35539.0 194.045853 1521042.0 194.065842 49968.0 196.039017 51360.0 197.01239 35105.0 198.020233 166755.0 198.055283 39026.0 200.035126 47908.0 202.013885 44239.0 202.050369 40726.0 204.030258 148919.0 208.625137 48436.0 211.028336 55484.0 211.060638 349968.0 212.035904 119020.0 213.00618 35454.0 213.044037 102979.0 214.01413 40637.0 214.0504 104482.0 217.037125 98059.0 218.046356 36922.0 225.006729 226805.0 226.014145 346185.0 226.051102 87838.0 227.020554 85962.0 228.030167 117171.0 228.067108 100361.0 229.00116 97845.0 229.037506 717727.0 230.045837 547067.0 240.029846 302989.0 241.038055 2510274.0 242.009705 150519.0 242.047028 220617.0 243.053833 101615.0 244.024216 177828.0 244.060669 100474.0 246.04303 25303.0 253.001587 191644.0 254.045731 36087.0 256.025269 431707.0 256.061401 337219.0 257.033234 849903.0 258.04068 3750152.0 260.05423 31998.0 263.356018 30062.0 268.025238 488507.0 269.032776 1454788.0 270.04068 328638.0 271.049591 166741.0 272.024017 47075.0 272.056519 600151.0 272.089508 67260.0 273.064178 2505717.0 274.036835 51881.0 283.050262 33707.0 284.020386 3868747.0 284.055786 388440.0 285.027771 984347.0 286.036407 190310.0 286.070251 45397.0 287.04483 40933.0 288.087646 1655964.0 289.059723 82788.0 298.072083 56630.0 299.043427 2715544.0 300.050995 1401438.0 301.058716 128980.0 302.066925 37842.0 314.067017 2007565.0 315.07489 517608.0 316.045776 206984.0 316.083405 84092.0 317.054932 84871.0 330.098358 4087714.0 331.067993 181813.0 332.077026 298832.0 346.093262 136065.0 347.10083 1911724.0 362.124817 41659864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119099 PEPMASS=386.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3-ca rboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO7/c1-22-13-6-10(7-14(23-2)16(13)24-3)15-11(17(20)25-4)8-19-9-12(15)18(21)26-5/h6-9,15,19H,1-5H3 INCHIAUX=SQXBIMXUPKOHRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119099 SCANS=16664 50.519932 2368.0 75.328583 2821.0 78.6175 2270.0 82.404083 2629.0 104.298027 2586.0 112.611969 2768.0 186.108871 2934.0 270.126923 2521.0 292.923248 2578.0 328.61911 2949.0 371.093933 24806.0 386.120331 2278217.0 404.131378 60689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119100 PEPMASS=398.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3-ca rboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO7/c1-22-13-6-10(7-14(23-2)16(13)24-3)15-11(17(20)25-4)8-19-9-12(15)18(21)26-5/h6-9,15,19H,1-5H3 INCHIAUX=SQXBIMXUPKOHRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119100 SCANS=16665 55.297741 2012.0 65.002571 3474.0 65.904091 2404.0 66.518257 2234.0 78.918793 4195.0 88.931084 2593.0 92.392319 2746.0 97.029404 2517.0 99.925774 3253.0 104.30648 2833.0 109.029427 3299.0 122.024544 23024.0 124.040398 10121.0 125.024101 3668.0 125.995743 12039.0 137.024063 26801.0 137.995529 12793.0 139.002655 2198.0 141.018829 3084.0 153.019623 15092.0 153.055405 5062.0 153.990784 3123.0 155.035645 9442.0 157.132675 2438.0 168.043442 3017.0 208.755417 11957.0 241.037643 3984.0 258.04187 12035.0 269.033447 3555.0 273.066071 10955.0 284.021179 10585.0 288.088318 4436.0 299.044312 10385.0 300.05069 8923.0 314.065216 11723.0 362.124451 244987.0 382.955383 3091.0 397.978546 10849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119101 PEPMASS=363.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3-ca rboxylate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C18H21NO7/c1-22-13-6-10(7-14(23-2)16(13)24-3)15-11(17(20)25-4)8-19-9-12(15)18(21)26-5/h6-9,15,19H,1-5H3 INCHIAUX=SQXBIMXUPKOHRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119101 SCANS=16666 61.970341 2236.0 65.038986 40427.0 67.054443 2997.0 92.384773 3399.0 93.033699 24344.0 104.294434 2721.0 108.019882 3115.0 108.044029 4160.0 110.03614 40656.0 111.043877 56043.0 121.686478 2608.0 123.814087 2676.0 125.059418 58505.0 136.039368 5633.0 137.04744 6146.0 138.031189 4465.0 153.054321 151370.0 154.049728 96990.0 157.086945 3981.0 157.361679 3049.0 159.067841 3285.0 164.033722 2998.0 166.049454 54075.0 168.07782 315291.0 169.036606 10886.0 170.059708 5160.0 170.628128 2551.0 182.044785 3204.0 184.075195 3630.0 196.06012 1396842.0 198.055527 4052.0 198.090317 3676.0 199.06192 3236.0 200.07074 6368.0 202.050293 3457.0 207.865829 11144.0 214.085724 5697.0 215.092667 3876.0 216.066589 5001.0 224.073929 3143.0 228.064514 17651.0 229.068375 27620.0 230.044052 3615.0 231.048447 3800.0 232.058777 4972.0 242.044312 19989.0 242.080017 3079.0 243.08725 4541.0 244.059952 12229.0 244.09671 11439.0 246.074387 3254.0 255.052109 4630.0 256.06073 20261.0 257.064636 6181.0 258.040192 9829.0 258.075226 27687.0 259.078308 4670.0 260.092194 3764.0 261.058807 3353.0 270.04184 3369.0 270.075531 10896.0 271.082489 3609.0 272.056702 3516.0 272.091003 3276.0 273.060577 4300.0 274.070496 39852.0 286.03537 9944.0 288.085571 84785.0 300.085449 63272.0 301.054016 4099.0 301.089691 4000.0 301.554321 3285.0 302.064911 13767.0 304.116455 52782.0 316.081177 41684.0 317.086121 5522.0 329.083405 5973.0 330.09491 5101.0 331.103058 22648.0 332.112701 28108.0 333.079193 33862.0 347.096191 15356.0 348.106598 66873.0 363.126495 167772.0 363.168121 7152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119102 PEPMASS=425.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(4,4,11-trimethyl-2-oxo-10-phenylspiro[1,3-diazaperhydroine-6,2'-chro mane]-13-yloxy)acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1cc(C)c2c(c1)OC1(CC2c2ccccc2)CC(C)(C)N=C(O)N1 INCHI=InChI=1S/C24H28N2O5/c1-15-10-17(30-13-20(27)29-4)11-19-21(15)18(16-8-6-5-7-9-16)12-24(31-19)14-23(2,3)25-22(28)26-24/h5-11,18H,12-14H2,1-4H3,(H2,25,26,28) INCHIAUX=AEGHZJXZHSSEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119102 SCANS=16667 51.89529 3167.0 53.03896 3068.0 56.013401 2811.0 56.049782 3105.0 58.065659 587762.0 59.459629 2819.0 60.27528 2946.0 65.039139 3527.0 69.070396 22084.0 79.054558 32182.0 79.303879 3051.0 81.070152 25987.0 82.065567 3725.0 84.044678 193316.0 85.039818 5331.0 90.743889 3276.0 90.976639 12564.0 91.04837 5831.0 91.054367 86500.0 95.072823 12571.0 96.671097 2913.0 101.071037 119288.0 103.054062 13247.0 105.033623 28792.0 105.069641 34441.0 107.976562 3725.0 115.054031 21452.0 117.069748 62817.0 119.048683 4236.0 119.085609 15326.0 121.064957 14895.0 123.080162 3736.0 128.062073 28529.0 129.069916 161227.0 130.054703 5286.0 130.065186 70556.0 130.076736 9187.0 131.0495 3458.0 131.08551 15710.0 137.059326 3906.0 141.069916 94937.0 143.085785 20890.0 144.081451 4967.0 145.101288 125958.0 146.096451 251693.0 147.044022 3383.0 149.059296 6560.0 151.074371 4012.0 152.062241 20331.0 153.069977 14774.0 154.077713 86366.0 155.048126 2954.0 155.085602 19855.0 161.058945 3809.0 163.075012 4092.0 165.069458 23962.0 166.077774 12769.0 167.085571 79185.0 168.093414 4321.0 169.101151 136431.0 170.108841 6866.0 172.075638 53548.0 175.074905 5595.0 177.054321 3600.0 177.069565 25347.0 178.077805 12841.0 179.085754 23731.0 182.072433 13251.0 183.080429 5693.0 184.087814 14858.0 186.108215 5892.0 186.127411 54560.0 190.078064 3522.0 191.086075 3789.0 192.092575 6029.0 193.101151 6750.0 194.072617 14152.0 195.08017 73303.0 197.096344 28659.0 199.074585 3614.0 201.091095 56708.0 203.085373 4009.0 204.091324 3411.0 205.101761 7544.0 207.080627 3416.0 207.116486 17212.0 209.080444 85761.0 210.067276 15891.0 211.074692 14252.0 212.08316 21746.0 213.091049 17758.0 214.09874 36082.0 215.085175 3217.0 217.100586 13346.0 218.108185 4553.0 220.084824 3873.0 221.096115 15960.0 222.103134 3710.0 223.088287 15081.0 225.090775 44706.0 227.10643 5616.0 229.133499 765125.0 232.089874 4000.0 232.123734 4948.0 233.078552 91029.0 235.075348 12111.0 235.111969 17799.0 236.08226 27663.0 237.088776 3521.0 242.109528 3552.0 245.09639 4673.0 247.096497 14466.0 247.1474 4659.0 249.09082 66353.0 250.097946 14135.0 259.095367 7229.0 260.120056 4607.0 261.111359 16853.0 263.106262 25657.0 274.12085 31628.0 277.122406 6085.0 285.111938 980169.0 287.127075 90881.0 288.919128 4540.0 308.099396 3489.0 309.111786 88040.0 321.112213 12534.0 322.120148 21632.0 323.12735 37869.0 325.143372 20645.0 360.575745 3220.0 365.174438 422428.0 401.218567 3825.0 407.196747 6185.0 425.206451 404455.0 436.371307 3131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119103 PEPMASS=447.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(4,4,11-trimethyl-2-oxo-10-phenylspiro[1,3-diazaperhydroine-6,2'-chro mane]-13-yloxy)acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1cc(C)c2c(c1)OC1(CC2c2ccccc2)CC(C)(C)N=C(O)N1 INCHI=InChI=1S/C24H28N2O5/c1-15-10-17(30-13-20(27)29-4)11-19-21(15)18(16-8-6-5-7-9-16)12-24(31-19)14-23(2,3)25-22(28)26-24/h5-11,18H,12-14H2,1-4H3,(H2,25,26,28) INCHIAUX=AEGHZJXZHSSEMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119103 SCANS=16668 58.618629 2503.0 60.537029 2256.0 84.889954 3512.0 92.372971 3066.0 104.876999 2304.0 129.030594 2764.0 136.20813 2644.0 162.076462 21484.0 163.084457 29432.0 235.073318 4948.0 235.202759 2881.0 237.099213 5140.0 251.115921 15330.0 285.112274 13621.0 307.093719 76262.0 397.136871 2971.0 404.181305 3939.0 447.18869 1285609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119104 PEPMASS=583.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biliverdin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O INCHI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15- INCHIAUX=RCNSAJSGRJSBKK-YKSNQIBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119104 SCANS=16669 92.469749 193862.0 104.270813 235862.0 106.064621 220551.0 134.059753 279737.0 136.192993 256632.0 144.080978 364192.0 145.075516 907722.0 146.05957 311984.0 157.954483 289539.0 158.095657 419158.0 166.085953 387803.0 179.638367 213914.0 180.080048 271980.0 182.096756 1113691.0 189.099976 220194.0 195.090607 1993301.0 196.098709 1568376.0 197.070297 295623.0 197.106705 1345848.0 199.122513 1129755.0 201.100754 276180.0 204.08934 776970.0 209.107193 17113790.0 210.092957 674737.0 210.114532 8403992.0 211.085312 1689225.0 211.122742 911508.0 212.093964 1080818.0 212.13121 537143.0 213.102798 924182.0 223.085678 945237.0 223.122971 1938849.0 224.092346 853390.0 225.102081 5809596.0 225.138229 536035.0 226.11084 1509648.0 227.117767 3583125.0 236.096756 243652.0 237.081833 367710.0 237.101929 10273205.0 238.109665 11771155.0 239.117691 2956448.0 240.125427 1372424.0 241.133774 461146.0 250.108826 258982.0 251.117813 5193979.0 252.124466 957923.0 253.097397 1185394.0 253.133163 2396371.0 254.104797 1227589.0 255.112381 1418269.0 256.118378 244587.0 257.12851 461126.0 267.112122 398056.0 269.098267 527864.0 269.128143 14211123.0 270.099091 450771.0 271.107391 2444250.0 271.143341 1269460.0 279.11145 3054768.0 283.106842 950523.0 284.11557 1401854.0 285.120575 891780.0 297.123047 70628440.0 298.126801 1683242.0 299.139191 3434494.0 302.129517 937795.0 303.139862 288526.0 314.130066 414393.0 315.135498 367120.0 316.14566 1548990.0 317.152496 844497.0 326.125427 241100.0 327.140594 250673.0 328.143921 964337.0 329.155975 327904.0 330.160583 2341266.0 342.16095 1030416.0 343.167816 396615.0 344.17807 907020.0 374.147522 286382.0 388.163818 444333.0 390.174835 269729.0 402.178284 316087.0 404.177887 399502.0 406.191803 789947.0 407.187744 1427993.0 420.151489 406616.0 420.206726 1237885.0 421.160522 2147551.0 423.216553 383271.0 433.167847 799305.0 434.176086 489079.0 435.17981 4194759.0 436.190979 1353431.0 447.183533 318396.0 448.193634 914213.0 449.196289 3149690.0 450.20285 1839992.0 451.214203 1558838.0 463.212402 1125091.0 464.201904 252943.0 465.227478 2966883.0 495.200836 517011.0 505.2229 415426.0 509.214417 464819.0 523.23407 473212.0 539.262268 293863.0 565.238586 389099.0 583.254944 161918624.0 584.25647 3088480.0 679.081055 242083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119105 PEPMASS=581.241 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biliverdin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1=C(C)C(C=c2[nH]c(=Cc3[nH]c(C=C4N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O INCHI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15- INCHIAUX=RCNSAJSGRJSBKK-YKSNQIBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119105 SCANS=16670 50.37426 7463.0 59.013432 305880.0 87.563011 8182.0 104.286469 13043.0 106.065651 34692.0 120.045502 57125.0 120.081703 66723.0 121.053261 80051.0 122.061058 202856.0 132.044479 9514.0 134.061249 96545.0 159.056366 16039.0 160.06424 163377.0 170.095779 8234.0 173.624039 8399.0 196.112885 30357.0 197.072418 49853.0 198.129044 17156.0 207.392288 48352.0 209.07196 49549.0 210.07959 11688.0 211.086853 43834.0 213.103271 933580.0 214.123459 17496.0 223.087418 105508.0 224.09523 45509.0 225.103226 80911.0 226.111008 71527.0 237.102859 16001.0 239.118896 1692296.0 241.134369 559172.0 241.162445 16356.0 251.120255 28005.0 253.134918 95597.0 267.118317 10600.0 267.150177 48663.0 284.181091 8898.0 285.12442 2793763.0 303.435242 24052.0 359.196777 7846.0 369.058441 8683.0 493.261688 218732.0 537.251343 837571.0 572.85553 8390.0 581.235413 29230.0 602.415527 8731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119106 PEPMASS=249.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Indolo[2,1-b]quinazoline-6,12-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2-n2c1nc1ccccc1c2=O INCHI=InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H INCHIAUX=VQQVWGVXDIPORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119106 SCANS=16671 50.015739 15410.0 51.02354 13626.0 51.441959 7909.0 53.039101 37189.0 55.01841 7231.0 62.935139 6698.0 64.031036 7497.0 65.03891 177283.0 77.039078 7586.0 78.034073 84586.0 80.025742 5911.0 81.03363 30118.0 86.180641 6386.0 87.22641 5745.0 90.033737 93946.0 92.049927 9328.0 93.033707 77381.0 95.049347 86758.0 98.036346 8512.0 100.711403 6886.0 102.034317 34974.0 105.033287 75884.0 105.044762 11384.0 111.043999 71359.0 120.044212 39801.0 121.028313 580738.0 121.038322 29981.0 129.044525 125321.0 130.028687 6200444.0 142.067383 5984.0 146.023468 912722.0 148.039154 12628.0 166.065048 213472.0 169.065369 8537.0 170.060959 9168.0 171.018936 73021.0 178.063889 67336.0 184.076141 12768.0 192.067276 158959.0 193.075699 198851.0 194.059479 95402.0 196.07518 108297.0 203.060043 27057.0 205.075882 203816.0 206.059647 141884.0 220.062592 31550.0 221.070557 2846871.0 231.056656 61795.0 248.059921 21938.0 249.065353 28610514.0 250.095459 15816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119107 PEPMASS=249.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Indolo[2,1-b]quinazoline-6,12-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2-n2c1nc1ccccc1c2=O INCHI=InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H INCHIAUX=VQQVWGVXDIPORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119107 SCANS=16672 51.02343 5842.0 53.03899 28061.0 55.93502 3060.0 58.961121 2995.0 63.215279 2778.0 65.03894 30681.0 78.034088 17600.0 81.033882 3236.0 82.398521 2693.0 82.973824 2563.0 84.959961 5271.0 90.033981 17693.0 93.03363 11338.0 95.049377 11418.0 102.033791 3531.0 105.033577 11934.0 111.043991 5876.0 118.654549 3688.0 120.043854 2838.0 121.028374 100545.0 121.038353 6913.0 129.04422 22575.0 130.028748 1067981.0 137.77887 2654.0 146.02359 158465.0 154.98555 3287.0 166.065155 27779.0 170.060379 3339.0 171.018631 12857.0 178.064728 6213.0 192.067856 24610.0 193.075943 30742.0 194.059494 12155.0 196.075974 18023.0 203.059235 3143.0 205.076111 39680.0 206.060242 24412.0 213.560089 3234.0 220.061295 4417.0 221.070694 463441.0 231.055038 6710.0 248.055618 10695.0 248.540176 2860.0 249.065521 4710338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119108 PEPMASS=271.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Indolo[2,1-b]quinazoline-6,12-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2-n2c1nc1ccccc1c2=O INCHI=InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H INCHIAUX=VQQVWGVXDIPORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119108 SCANS=16673 72.937393 3274.0 75.419769 2012.0 77.68071 2304.0 84.96003 3594.0 87.10083 2056.0 92.761017 2059.0 113.963493 3993.0 136.223953 2360.0 151.524643 2388.0 155.873672 2140.0 197.890015 3000.0 208.391785 3129.0 211.970398 9999.0 216.601929 2128.0 231.758652 2677.0 236.38649 2586.0 245.391357 4779.0 247.893936 4935.0 256.898621 2820.0 271.047119 65000.0 271.151825 3677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119109 PEPMASS=271.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Indolo[2,1-b]quinazoline-6,12-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2-n2c1nc1ccccc1c2=O INCHI=InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H INCHIAUX=VQQVWGVXDIPORV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119109 SCANS=16674 56.965248 2023.0 61.635139 1944.0 84.959877 30993.0 91.054619 2919.0 112.695168 2021.0 121.028297 8947.0 131.023941 2199.0 136.20607 2139.0 183.975739 2024.0 211.971466 3125.0 222.419708 2262.0 240.230865 2479.0 242.582382 2265.0 256.062958 11161.0 260.210022 2445.0 271.046997 82351.0 271.086914 14487.0 271.274323 3905.0 288.925995 2861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119110 PEPMASS=233.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(9S,1R)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-diene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CC2CC(C1)c1cccc(=O)n1C2 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3/t10-,11+/m0/s1 INCHIAUX=WCRIKJOQMRFVPX-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119110 SCANS=16675 55.111931 2881.0 55.72702 3705.0 56.965389 3054.0 63.48238 2968.0 70.06543 19848.0 76.928146 5938.0 82.065514 14718.0 84.959923 11851.0 86.060402 7250.0 94.065338 12662.0 96.080803 4756.0 105.070091 5110.0 110.059769 3786.0 117.057129 5506.0 118.63176 4412.0 120.080566 6986.0 122.059914 16125.0 132.080765 18489.0 133.052048 3535.0 134.05928 3182.0 136.187424 3034.0 142.065323 13133.0 143.073227 3523.0 146.059692 24497.0 147.067856 7205.0 148.075562 1749089.0 158.928497 3465.0 160.075562 608583.0 162.091049 72282.0 174.090744 13605.0 176.938263 6227.0 190.086258 14669.0 191.117661 1529089.0 233.128143 4821160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119111 PEPMASS=255.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(9S,1R)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-diene CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CC2CC(C1)c1cccc(=O)n1C2 INCHI=InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3/t10-,11+/m0/s1 INCHIAUX=WCRIKJOQMRFVPX-WDEREUQCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119111 SCANS=16676 55.93475 5179.0 56.965271 2961.0 57.441471 2554.0 61.010921 3421.0 66.727478 2509.0 70.219467 2479.0 79.021217 12381.0 87.945122 2767.0 98.975098 10501.0 116.98555 3066.0 118.623817 3646.0 129.91951 2699.0 136.176117 2728.0 146.725082 2439.0 176.951538 7755.0 177.007462 3367.0 183.91188 10484.0 184.005661 2344.0 194.96109 10448.0 194.999878 5023.0 201.92511 3423.0 211.194519 3478.0 213.923172 13465.0 231.931793 3174.0 255.110062 3840333.0 520.931152 3059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119112 PEPMASS=297.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxyphenyl)-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O2/c1-2-3-12-14-13(9-4-6-10(21)7-5-9)11(8-17)15(18)22-16(14)20-19-12/h4-7,13,21H,2-3,18H2,1H3,(H,19,20) INCHIAUX=VSLVXHGVRYHBFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119112 SCANS=16677 65.038918 122580.0 67.054527 297389.0 68.013443 45252.0 68.049767 489993.0 69.045097 23847.0 70.028992 248917.0 70.065376 215582.0 79.029373 53826.0 79.054367 154738.0 80.049759 152505.0 80.095703 25703.0 81.044884 23769.0 82.0653 734284.0 82.439407 29520.0 85.039619 56385.0 85.076157 759720.0 88.35817 20550.0 89.038483 29212.0 91.054199 268005.0 92.049477 694213.0 93.057289 36826.0 93.069878 88182.0 94.041069 226531.0 94.065086 537705.0 95.024109 44802.0 95.049156 154499.0 96.0438 37473.0 97.039558 232795.0 97.076103 27213.0 103.053802 204012.0 105.044579 39516.0 105.069687 113759.0 106.039917 46719.0 106.064934 130469.0 107.048988 1662785.0 108.044189 27697.0 108.056793 35974.0 109.039528 124178.0 109.07589 1883215.0 110.034851 272532.0 110.047417 53105.0 110.059799 268612.0 111.054916 286393.0 112.0756 454448.0 116.049377 105739.0 117.057671 39900.0 118.041199 37733.0 118.064957 1578177.0 119.049149 319590.0 119.059319 39021.0 119.085587 28002.0 120.044289 979866.0 120.054329 57883.0 121.029243 36081.0 121.064651 2156624.0 122.059723 605976.0 123.055092 101975.0 125.070633 568122.0 126.10173 23314.0 127.086273 185076.0 128.04895 171754.0 129.052917 31552.0 130.065475 27977.0 131.049042 132109.0 131.084732 25736.0 132.046265 40371.0 132.05661 335565.0 132.081421 28010.0 133.051102 30218.0 133.064423 52127.0 133.075577 81784.0 134.059967 404055.0 135.054825 36060.0 136.050537 46206.0 137.07077 5639543.0 139.086548 275102.0 140.070984 45113.0 143.06044 115194.0 144.044205 355889.0 144.057053 143178.0 145.064758 242394.0 145.07547 35034.0 146.059982 2111665.0 146.072586 318100.0 147.043777 902918.0 147.066376 114319.0 147.080368 130295.0 148.039093 141191.0 152.081558 513225.0 158.060104 121634.0 159.067657 354493.0 159.080826 120347.0 160.051743 28933.0 160.075439 407837.0 161.046219 690451.0 161.07048 1154875.0 162.054642 1387324.0 162.070236 53054.0 168.08017 34313.0 169.064453 29609.0 170.095642 51567.0 171.040985 28824.0 171.056366 263198.0 172.03891 1343214.0 172.075119 500488.0 173.04248 213927.0 173.070358 44493.0 173.096619 54549.0 174.056259 473018.0 174.078979 87338.0 174.103912 32835.0 175.061798 226910.0 178.097 129421.0 180.08287 26464.0 184.063095 42439.0 185.070374 553904.0 186.054688 468554.0 186.090958 688840.0 187.098938 331585.0 187.119827 45961.0 188.106827 589954.0 189.06546 12423506.0 190.050156 96989.0 191.052002 24209.0 192.037384 55306.0 196.075333 936250.0 198.090942 472151.0 199.062332 315902.0 200.070435 153506.0 201.044373 29453.0 201.065506 1010471.0 202.072388 228059.0 203.093735 2811293.0 203.115829 170372.0 204.065781 45237.0 204.090744 44262.0 213.10141 32913.0 214.085815 7796336.0 215.095901 38932.0 215.117371 345886.0 217.096741 31064.0 230.20665 92453.0 231.11232 64243548.0 232.024902 50109.0 232.120041 1666826.0 234.079422 46996.0 235.080948 41778.0 236.084625 221757.0 270.122162 189661.0 279.105072 179497.0 280.107544 34129.0 297.134003 29463350.0 298.466339 27612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119113 PEPMASS=295.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxyphenyl)-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O2/c1-2-3-12-14-13(9-4-6-10(21)7-5-9)11(8-17)15(18)22-16(14)20-19-12/h4-7,13,21H,2-3,18H2,1H3,(H,19,20) INCHIAUX=VSLVXHGVRYHBFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119113 SCANS=16678 58.73175 2476.0 65.014099 975051.0 65.288651 2997.0 65.998177 11884.0 66.034683 4881.0 66.775993 2722.0 67.354347 2588.0 67.933723 2714.0 73.584686 2455.0 75.294144 2472.0 80.484947 2510.0 81.992203 2796.0 89.014343 118297.0 89.157471 2942.0 90.034843 3669.0 92.050018 3551.0 93.034523 46113.0 102.948799 3323.0 107.037521 17506.0 116.025543 27845.0 117.0345 25376.0 117.044861 5026.0 118.029846 6754.0 118.066093 4211.0 119.050003 18439.0 121.028397 5595.0 122.035988 4943.0 130.042038 11950.0 131.061798 2786.0 132.02037 18998.0 135.056381 52020.0 136.273331 3755.0 142.029343 4741.0 144.045486 64496.0 145.028381 7887.0 145.040604 31529.0 145.06543 4680.0 145.077118 4197.0 146.061249 3276.0 150.06694 37173.0 156.045273 3340.0 156.058395 6055.0 158.049896 3162.0 158.072968 6271.0 159.031281 48753.0 159.055618 2817.0 164.332275 2946.0 168.044571 4788.0 169.040298 22245.0 171.030197 3822.0 171.05658 4381.0 171.081665 4308.0 172.039169 15793.0 173.072037 4919.0 173.097244 28746.0 174.067352 82965.0 176.083038 3713.0 185.097122 6090.0 186.092285 3175.0 194.034698 4328.0 196.039642 5263.0 196.089478 4896.0 197.047363 3374.0 199.051208 76547.0 200.058975 4966.0 201.0784 226448.0 208.054352 19151.0 209.072815 3369.0 210.056488 15468.0 211.885712 4095.0 212.108185 4916.0 220.05162 6856.0 221.059525 11069.0 229.098282 334223.0 230.986618 15337.0 237.066208 10109.0 238.061005 5853.0 239.069077 11613.0 240.103622 3647.0 249.054642 10794.0 250.097687 3887.0 252.114838 20372.0 253.0495 14687.0 265.073486 30015.0 278.092865 28859.0 281.068481 10744.0 295.120148 2772261.0 298.069672 4098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119114 PEPMASS=591.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxyphenyl)-3-propyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O2/c1-2-3-12-14-13(9-4-6-10(21)7-5-9)11(8-17)15(18)22-16(14)20-19-12/h4-7,13,21H,2-3,18H2,1H3,(H,19,20) INCHIAUX=VSLVXHGVRYHBFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119114 SCANS=16679 56.736252 2545.0 56.90427 2480.0 56.907249 2606.0 64.623802 3183.0 65.014221 11004.0 70.042641 2609.0 76.106491 2318.0 120.975403 2857.0 159.275894 2356.0 198.643036 2525.0 216.0121 2976.0 229.098282 31315.0 295.119873 31887.0 409.094971 3109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119115 PEPMASS=392.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2-methoxyethyl)-5-methyl-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylene] azoline-4-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)C(C(=O)OC)=C1C INCHI=InChI=1S/C20H25NO7/c1-12-17(20(23)28-6)14(19(22)21(12)7-8-24-2)9-13-10-15(25-3)18(27-5)16(11-13)26-4/h9-11H,7-8H2,1-6H3/b14-9- INCHIAUX=AAMRZVJDVFHDSC-ZROIWOOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119115 SCANS=16680 59.049549 70960.0 77.15181 3104.0 92.382301 3242.0 94.065323 14496.0 100.075699 21083.0 108.044189 4620.0 126.091309 11178.0 131.050354 3100.0 136.075836 11357.0 139.253143 2826.0 141.997269 2586.0 149.023758 3949.0 150.096649 2872.0 151.038788 4085.0 157.064835 11119.0 166.06311 4783.0 167.070282 4382.0 172.051819 5073.0 172.075119 4594.0 173.058899 4413.0 181.0858 14491.0 183.043976 5966.0 183.066788 3770.0 184.075256 3100.0 185.059433 22811.0 185.08287 5366.0 186.091217 3310.0 187.073334 7653.0 194.080841 12778.0 195.065369 18478.0 196.075836 11171.0 197.059647 4931.0 197.083023 4239.0 198.069641 6008.0 198.091507 15097.0 199.039764 3693.0 199.077026 4445.0 199.09845 2847.0 200.070312 13967.0 201.054642 17066.0 202.063202 3972.0 203.069473 3260.0 205.086288 3363.0 208.79216 13081.0 210.053085 4282.0 210.09169 13731.0 211.062027 3241.0 211.09935 13522.0 212.070633 16190.0 213.053833 19558.0 213.078156 17685.0 214.065247 2953.0 214.086029 17579.0 215.070114 13875.0 215.092026 4462.0 216.065247 14756.0 217.05043 3738.0 224.070541 15722.0 225.078201 10522.0 226.047668 3106.0 226.085846 30379.0 227.055817 3799.0 227.093277 4613.0 228.077362 38800.0 228.102341 19851.0 229.049393 24088.0 230.081055 12002.0 230.118423 3822.0 231.063889 4994.0 238.04808 3133.0 238.084732 21736.0 239.057465 5851.0 239.093643 29868.0 240.065399 18059.0 240.100586 6558.0 241.073151 18793.0 241.108963 5042.0 242.080475 62636.0 242.117065 4897.0 243.063507 12790.0 243.089462 18524.0 243.128311 2967.0 244.062317 28071.0 244.097778 10392.0 245.10289 3804.0 246.111481 4411.0 252.067383 6550.0 253.072876 13253.0 254.080826 28085.0 255.052277 3902.0 256.060303 54251.0 256.096222 39478.0 257.069641 6623.0 257.104736 4118.0 258.076569 23107.0 258.112091 25420.0 259.05722 6365.0 259.091461 33904.0 260.091888 3449.0 260.128418 3370.0 266.080933 11358.0 267.089813 11102.0 268.061157 5708.0 268.095612 6042.0 269.068726 13931.0 269.103851 3198.0 270.075958 70757.0 270.109344 7521.0 271.083923 82783.0 271.116516 6089.0 272.055389 25961.0 272.0914 20167.0 272.126099 10187.0 273.098541 54564.0 274.076599 4363.0 274.106995 30152.0 275.113831 5127.0 276.084656 3490.0 282.076202 24792.0 284.058807 3738.0 284.091125 60389.0 285.100159 5160.0 286.071381 10264.0 286.106995 40603.0 287.080048 5465.0 287.114105 5472.0 288.121948 16616.0 290.137695 10869.0 291.1091 6444.0 294.075409 5069.0 296.054962 11992.0 296.091766 11799.0 298.070648 113691.0 298.10611 11173.0 299.114502 3866.0 300.086945 10345.0 300.122437 4356.0 301.094086 3590.0 301.130188 6148.0 302.10199 57215.0 304.117676 5524.0 306.132385 27881.0 312.084564 22028.0 314.101593 17023.0 316.117493 20706.0 317.12439 13823.0 328.116974 81913.0 329.12674 33508.0 330.095459 14174.0 332.148499 58083.0 333.158081 3591.0 334.128174 165849.0 345.121765 6355.0 349.151337 32094.0 356.674988 2974.0 360.143433 510954.0 364.174469 183735.0 392.169525 567830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119116 PEPMASS=414.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2-methoxyethyl)-5-methyl-2-oxo-3-[(3,4,5-trimethoxyphenyl)methylene] azoline-4-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCN1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)C(C(=O)OC)=C1C INCHI=InChI=1S/C20H25NO7/c1-12-17(20(23)28-6)14(19(22)21(12)7-8-24-2)9-13-10-15(25-3)18(27-5)16(11-13)26-4/h9-11H,7-8H2,1-6H3/b14-9- INCHIAUX=AAMRZVJDVFHDSC-ZROIWOOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119116 SCANS=16681 53.027241 2520.0 69.503563 2470.0 73.956268 2672.0 85.765053 2514.0 93.086548 2354.0 118.659439 2747.0 132.556915 2404.0 143.246094 2231.0 325.801514 2731.0 399.126373 14356.0 411.985413 3139.0 414.151367 1443521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119117 PEPMASS=301.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H16N4OS/c1-9-4-5-10(2)11(6-9)7-21-15-18-12-13(19(15)3)16-8-17-14(12)20/h4-6,8H,7H2,1-3H3,(H,16,17,20) INCHIAUX=RGHPXFUJDAJHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119117 SCANS=16682 53.039009 5256.0 59.25856 2809.0 65.038918 13826.0 66.739792 2496.0 73.950943 3186.0 77.038757 5046.0 79.054459 39550.0 91.054314 398097.0 93.069878 34059.0 103.054131 43459.0 104.061951 40391.0 104.279999 3352.0 107.026627 2730.0 108.395821 3550.0 115.054352 16081.0 117.069733 130556.0 119.08548 5485542.0 164.144089 3760.0 183.033173 11532.0 210.184082 3302.0 213.095383 2904.0 301.111053 219660.0 301.149811 7042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119118 PEPMASS=323.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H16N4OS/c1-9-4-5-10(2)11(6-9)7-21-15-18-12-13(19(15)3)16-8-17-14(12)20/h4-6,8H,7H2,1-3H3,(H,16,17,20) INCHIAUX=RGHPXFUJDAJHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119118 SCANS=16683 67.399147 2288.0 73.954697 2698.0 79.086723 2391.0 82.399109 2776.0 91.054268 15187.0 119.085487 168559.0 122.251823 2726.0 152.442398 2578.0 157.974289 2867.0 204.007462 191119.0 205.015121 20577.0 226.624207 2489.0 275.359619 2416.0 276.970367 3472.0 294.926819 2412.0 323.093231 1611674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119119 PEPMASS=299.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H16N4OS/c1-9-4-5-10(2)11(6-9)7-21-15-18-12-13(19(15)3)16-8-17-14(12)20/h4-6,8H,7H2,1-3H3,(H,16,17,20) INCHIAUX=RGHPXFUJDAJHBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119119 SCANS=16684 51.246521 2231.0 51.250011 2143.0 51.653858 2491.0 55.436401 2451.0 56.62278 2115.0 57.975182 11234.0 73.965248 2257.0 92.393066 2296.0 94.729729 2096.0 104.303749 2574.0 106.605682 2304.0 116.996628 2725.0 147.031036 8865.0 157.998672 2642.0 166.993561 2437.0 179.003159 69393.0 180.0112 418114.0 210.863297 2342.0 223.768005 2546.0 232.981735 3602.0 278.986023 4649.0 298.993744 4082.0 299.097076 167943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119120 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SENECIONINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23 INCHI=InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 INCHIAUX=HKODIGSRFALUTA-JTLQZVBZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119120 SCANS=16685 53.038929 28582.0 53.95853 2320.0 55.017891 2847.0 55.05463 5938.0 56.049919 4063.0 58.74947 2563.0 59.04953 11078.0 61.39999 2809.0 64.343193 2636.0 65.038834 15724.0 67.041939 3142.0 67.054626 95382.0 68.049843 55925.0 69.033638 3659.0 69.070213 3877.0 70.065376 2895.0 75.917084 2889.0 79.054443 54994.0 80.049667 85432.0 81.05751 15106.0 81.070122 60719.0 82.065422 34882.0 83.049263 12994.0 83.085876 2571.0 85.064819 4349.0 86.060226 2713.0 91.054283 108852.0 92.04921 14841.0 92.384079 2999.0 93.057877 7910.0 93.069931 111838.0 94.065147 305363.0 95.049103 14681.0 95.072929 6156.0 95.084969 3935.0 96.04425 5972.0 96.080757 112505.0 101.059776 3310.0 103.054047 62957.0 105.057114 4439.0 105.069809 20525.0 106.064857 5765.0 107.072647 12599.0 107.085327 58062.0 108.080711 66078.0 109.064629 18915.0 109.088463 3519.0 109.101044 15500.0 110.059792 18375.0 110.09642 38930.0 111.080482 4389.0 118.064957 57809.0 119.072617 6916.0 120.080643 501490.0 121.08815 15005.0 122.096268 56150.0 125.0961 55167.0 135.080322 20868.0 136.076187 3956.0 136.213409 3285.0 137.096298 5137.0 138.091217 290595.0 140.106735 13404.0 153.090683 66076.0 156.101532 11718.0 174.27536 2559.0 220.132751 24591.0 290.174042 6252.0 294.917572 5649.0 308.184814 136247.0 336.179688 1948906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119121 PEPMASS=414.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-15-16(24(19)2)20-9-21-17(15)25)22-18(28-10)11-5-6-13(26-3)14(7-11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=YORPMRGBVBGCRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119121 SCANS=16686 68.192688 3309.0 69.033852 33769.0 104.291237 3523.0 118.65873 3553.0 120.044456 21895.0 122.036308 7370.0 136.212692 3320.0 146.024002 6657.0 148.039215 105931.0 148.051926 6758.0 149.046906 155983.0 154.025711 47304.0 163.061829 7060.0 163.074966 58502.0 164.070404 4563812.0 165.054489 19822.0 182.08075 13424.0 183.033844 16906.0 188.069427 4495.0 205.09697 12660.0 210.150833 3538.0 214.50621 3362.0 216.066315 4265.0 217.073425 18810.0 232.096451 4765954.0 253.217453 3397.0 273.122162 6768.0 414.122009 143283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119122 PEPMASS=436.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-15-16(24(19)2)20-9-21-17(15)25)22-18(28-10)11-5-6-13(26-3)14(7-11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=YORPMRGBVBGCRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119122 SCANS=16687 66.744392 2573.0 69.033768 5599.0 73.956589 3378.0 79.864738 2851.0 92.380836 3024.0 92.774673 3198.0 93.461693 2527.0 97.695351 2698.0 120.044151 4827.0 122.036308 3249.0 148.038956 26347.0 149.047104 39642.0 154.025543 6508.0 163.075302 22251.0 164.070389 1394257.0 188.071045 2734.0 204.007065 17391.0 205.015091 173592.0 205.096909 3985.0 217.072845 3746.0 221.23877 2872.0 232.096436 819093.0 436.104004 1509915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119123 PEPMASS=412.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydr opurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C19H19N5O4S/c1-10-12(8-29-19-23-15-16(24(19)2)20-9-21-17(15)25)22-18(28-10)11-5-6-13(26-3)14(7-11)27-4/h5-7,9H,8H2,1-4H3,(H,20,21,25) INCHIAUX=YORPMRGBVBGCRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119123 SCANS=16688 55.414509 2838.0 55.60857 2585.0 57.97517 23878.0 58.63406 2579.0 60.545818 2352.0 67.448936 2308.0 77.056358 2449.0 82.409767 4428.0 118.672142 2339.0 138.013062 5747.0 147.031281 23161.0 149.04686 15354.0 179.003357 185382.0 180.011215 841303.0 181.018967 66027.0 183.510208 2729.0 189.406845 2288.0 271.301636 2459.0 280.434326 2297.0 283.136353 2535.0 320.907928 2811.0 338.487091 2468.0 412.10788 36997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119124 PEPMASS=419.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3-chlorophenyl)carbonyl]piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc(OC)c1OC INCHI=InChI=1S/C21H23ClN2O5/c1-27-17-12-15(13-18(28-2)19(17)29-3)21(26)24-9-7-23(8-10-24)20(25)14-5-4-6-16(22)11-14/h4-6,11-13H,7-10H2,1-3H3 INCHIAUX=BZCVKAZXZWZULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119124 SCANS=16689 51.023521 13777.0 53.039131 56050.0 55.018291 4006.0 55.05463 3412.0 57.00452 2417.0 62.971889 2905.0 65.039124 26160.0 66.046783 5630.0 66.982452 2663.0 67.054604 7189.0 68.99749 2604.0 69.033928 6206.0 71.049568 2755.0 75.044594 4710.0 79.054604 127344.0 81.033836 85708.0 81.070297 71278.0 82.397957 3748.0 83.049454 4115.0 86.999702 17395.0 91.054733 10258.0 92.025803 3998.0 92.378639 3818.0 93.033737 14093.0 94.041527 21939.0 95.049454 31115.0 96.057159 56927.0 105.034233 3031.0 107.048973 13766.0 108.057114 26819.0 109.028297 14932.0 109.064934 101653.0 109.484238 2919.0 111.043762 3608.0 111.080551 22775.0 113.023354 12883.0 113.059753 19890.0 118.651604 3316.0 121.028458 15623.0 122.036263 84710.0 123.044159 5870.0 124.052002 140074.0 125.527588 3099.0 128.047256 24721.0 129.010208 5444.0 137.023468 34929.0 138.994659 118132.0 139.005966 7081.0 139.0755 216079.0 141.018173 30357.0 143.070465 3825.0 151.038895 29719.0 152.04689 298357.0 156.041733 57095.0 166.807526 2662.0 179.918182 2972.0 180.041382 5173.0 184.036804 23102.0 185.080856 21284.0 195.065353 2193541.0 222.66394 3077.0 419.135406 4841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119125 PEPMASS=441.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3-chlorophenyl)carbonyl]piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc(OC)c1OC INCHI=InChI=1S/C21H23ClN2O5/c1-27-17-12-15(13-18(28-2)19(17)29-3)21(26)24-9-7-23(8-10-24)20(25)14-5-4-6-16(22)11-14/h4-6,11-13H,7-10H2,1-3H3 INCHIAUX=BZCVKAZXZWZULN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119125 SCANS=16690 51.541981 2912.0 92.369377 3091.0 104.275169 3595.0 194.845963 2752.0 195.798477 2571.0 292.155182 3088.0 312.034729 3284.0 403.984192 3460.0 441.118683 3158047.0 459.130829 6250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119126 PEPMASS=379.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4O2S/c1-13-3-7-15(8-4-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-5-9-16(26-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=XZSVGKAEAMDRKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119126 SCANS=16691 50.015461 12399.0 51.023392 6773.0 52.031109 3363.0 53.038879 4309.0 65.03894 49155.0 77.038612 36217.0 78.046547 251599.0 79.017632 4516.0 79.053833 4675.0 81.03376 29635.0 89.038193 6065.0 90.046043 4681.0 91.054237 586588.0 93.06987 45886.0 95.049133 87656.0 103.05426 16403.0 105.044197 28762.0 106.041023 96649.0 107.04847 5582.0 120.721069 13900.0 121.064636 18774504.0 121.410477 5148.0 128.223633 4445.0 136.200394 5590.0 166.123062 4565.0 260.437256 3947.0 287.766602 3594.0 333.031616 19920.0 351.044495 15250.0 379.121735 28961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119127 PEPMASS=401.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4O2S/c1-13-3-7-15(8-4-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-5-9-16(26-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=XZSVGKAEAMDRKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119127 SCANS=16692 50.648769 2530.0 51.023479 3457.0 53.039051 30228.0 60.84938 2869.0 65.038933 3194.0 73.946648 3154.0 78.046471 29204.0 82.390388 3223.0 91.054321 88116.0 92.367172 3879.0 92.433243 2833.0 93.06955 4953.0 95.048828 11720.0 101.154907 2663.0 106.041107 6033.0 117.057831 5065.0 121.064667 2094148.0 122.067642 12969.0 132.080597 46260.0 133.08403 3509.0 177.959244 2818.0 200.106705 42715.0 201.109741 3762.0 246.305923 2859.0 279.030609 109235.0 280.037964 83834.0 350.576294 2961.0 401.103394 1982104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119128 PEPMASS=377.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(4-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C20H18N4O2S/c1-13-3-7-15(8-4-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-5-9-16(26-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=XZSVGKAEAMDRKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119128 SCANS=16693 52.918072 2404.0 54.10033 2581.0 57.975189 151063.0 65.013947 17265.0 65.997978 4411.0 68.995293 6358.0 82.401077 3659.0 90.275833 2429.0 92.025291 4738.0 92.995567 43188.0 99.356537 3292.0 130.992538 17917.0 155.06163 120957.0 156.056824 16742.0 180.989746 3382.0 181.491852 2717.0 197.059555 115033.0 198.067917 27166.0 204.988922 4149.0 223.061783 3524.0 225.078323 65993.0 228.024399 27190.0 237.416489 2714.0 242.986053 51172.0 255.034653 379220.0 256.042572 905169.0 266.981262 3053.0 292.983215 133903.0 312.989136 12742.0 316.981567 4356.0 356.981415 5452.0 376.9888 21546.0 377.107971 167742.0 393.159973 2850.0 470.474243 2557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119129 PEPMASS=465.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3S,8S,6R,7R)-8-hydroxy-2,2,6,8-tetramethyl-7-[(2-oxochromen-7-yloxy)methyl]bi cyclo[4.4.0]dec-3-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C INCHI=InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22-,25+,26-/m0/s1 INCHIAUX=RIPKCRCUFJSKKD-LTJIRPSMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119129 SCANS=16694 73.945236 3947.0 83.01049 3454.0 92.365318 2876.0 104.701431 2829.0 106.552933 3217.0 117.424377 3005.0 118.634003 2988.0 123.031212 3091.0 136.35791 3855.0 163.038757 16246.0 292.939209 3952.0 405.203094 514067.0 423.213287 225263.0 446.230164 59052.0 462.635315 6650.0 465.224304 6324088.0 467.832153 5559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119130 PEPMASS=443.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3S,8S,6R,7R)-8-hydroxy-2,2,6,8-tetramethyl-7-[(2-oxochromen-7-yloxy)methyl]bi cyclo[4.4.0]dec-3-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C INCHI=InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22-,25+,26-/m0/s1 INCHIAUX=RIPKCRCUFJSKKD-LTJIRPSMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119130 SCANS=16695 55.054649 18424.0 57.070499 10306.0 58.233261 2355.0 67.054543 57866.0 69.070221 28093.0 78.672279 2770.0 79.054466 25390.0 81.07003 74921.0 83.085739 18508.0 91.054283 65633.0 93.069977 56989.0 95.049278 3272.0 95.085533 164705.0 98.975029 4298.0 105.069794 102000.0 107.048988 57939.0 107.085403 104005.0 109.101067 146521.0 109.109398 5194.0 116.985413 3373.0 119.049057 73113.0 119.085449 152858.0 121.101196 53835.0 123.116287 24097.0 133.101105 133811.0 135.044617 4012.0 135.11676 57368.0 137.132309 11985.0 145.100983 11660.0 147.116653 118590.0 149.131958 3654.0 157.944778 3117.0 159.043854 4116.0 160.124786 3692.0 161.132401 61868.0 163.038773 770135.0 163.148132 25830.0 166.85614 3097.0 175.038483 12168.0 175.147964 22485.0 188.156158 2824.0 189.054626 11372.0 199.039291 6072.0 201.053711 3119.0 201.92424 2985.0 203.179108 187809.0 213.053986 11480.0 215.069656 15821.0 221.189774 6847.0 231.102692 3954.0 269.11673 10099.0 319.405365 2792.0 365.210846 50585.0 383.220856 455480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119131 PEPMASS=487.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3S,8S,6R,7R)-8-hydroxy-2,2,6,8-tetramethyl-7-[(2-oxochromen-7-yloxy)methyl]bi cyclo[4.4.0]dec-3-yl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C INCHI=InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22-,25+,26-/m0/s1 INCHIAUX=RIPKCRCUFJSKKD-LTJIRPSMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119131 SCANS=16696 73.953194 3628.0 92.380043 2430.0 104.286423 3532.0 111.917824 2422.0 120.79023 2264.0 136.212875 2831.0 188.968536 2714.0 190.982498 2694.0 211.334579 2900.0 334.707733 2411.0 403.819336 2441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119132 PEPMASS=477.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3S,8S,6R,7R)-8-hydroxy-2,2,6,8-tetramethyl-7-[(2-oxochromen-7-yloxy)methyl]bi cyclo[4.4.0]dec-3-yl acetate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C INCHI=InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20?,21-,22-,25+,26-/m0/s1 INCHIAUX=RIPKCRCUFJSKKD-LTJIRPSMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119132 SCANS=16697 59.11853 2208.0 65.742661 2430.0 66.73278 2429.0 74.339851 2738.0 87.798943 2344.0 92.377121 2933.0 98.15686 2381.0 123.167702 2466.0 157.969864 4265.0 302.558868 2775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119133 PEPMASS=344.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-fluorophenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-furyl ketone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccco1)N1CCC2(O)CCCCC2C1c1ccc(F)cc1 INCHI=InChI=1S/C20H22FNO3/c21-15-8-6-14(7-9-15)18-16-4-1-2-10-20(16,24)11-12-22(18)19(23)17-5-3-13-25-17/h3,5-9,13,16,18,24H,1-2,4,10-12H2 INCHIAUX=UZUAFNVLJJODHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119133 SCANS=16698 55.01852 5996.0 65.039093 5247.0 67.054626 428036.0 69.033943 59505.0 69.070183 16571.0 79.054604 39617.0 81.033943 3881.0 81.070107 78366.0 83.013023 5335.0 83.029259 4649.0 83.049377 18221.0 91.054359 53213.0 93.069923 114289.0 95.01284 2336062.0 95.085403 6141.0 97.0448 28590.0 103.05394 6968.0 103.390221 3104.0 105.069901 16865.0 107.085403 6542.0 109.044777 522311.0 109.101158 189161.0 112.039253 1127635.0 113.023651 3161.0 115.054207 5742.0 117.961166 3108.0 118.678467 3796.0 119.085342 24235.0 123.060562 17939.0 124.039207 171673.0 125.039627 65811.0 133.045135 17164.0 135.060364 208351.0 138.054825 128652.0 146.052902 38375.0 147.060257 88082.0 149.076141 15711.0 152.06189 5667.0 153.069305 27127.0 157.997726 3635.0 159.060349 189760.0 159.075363 6375.0 161.075958 97579.0 163.090546 3893.0 167.085007 6010.0 173.075958 119705.0 175.055252 53688.0 186.08316 3584.0 187.091583 66632.0 189.106812 13972.0 207.118683 6142.0 215.122864 450266.0 218.061172 31269.0 230.117844 5035.0 233.133301 67668.0 241.23468 6014.0 248.128311 5520.0 319.666809 3145.0 326.15451 701835.0 344.164978 474432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119134 PEPMASS=366.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-fluorophenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 2-furyl ketone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccco1)N1CCC2(O)CCCCC2C1c1ccc(F)cc1 INCHI=InChI=1S/C20H22FNO3/c21-15-8-6-14(7-9-15)18-16-4-1-2-10-20(16,24)11-12-22(18)19(23)17-5-3-13-25-17/h3,5-9,13,16,18,24H,1-2,4,10-12H2 INCHIAUX=UZUAFNVLJJODHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119134 SCANS=16699 62.873821 2239.0 82.398666 2929.0 82.403671 3002.0 96.60453 2122.0 104.758202 2308.0 140.026123 30319.0 156.81633 2648.0 166.60318 2501.0 185.407623 2402.0 189.108597 2613.0 211.062958 30374.0 260.005188 2420.0 265.804657 2897.0 344.380554 2661.0 366.147125 992262.0 367.964478 2530.0 384.158234 12736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119135 PEPMASS=123.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1cccnc1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119135 SCANS=16700 53.039398 416000.0 53.422279 154550.0 53.83762 152874.0 61.686111 155552.0 68.050041 313731.0 78.034409 2186740.0 80.05014 39772764.0 83.116653 175821.0 92.373047 298398.0 95.060829 295882.0 96.044907 11522100.0 104.281143 175485.0 105.044838 204412.0 106.02916 2357321.0 123.055557 113828624.0 124.039581 2466187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119136 PEPMASS=123.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1cccnc1 INCHI=InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119136 SCANS=16701 53.039349 64584.0 65.810188 49626.0 68.277733 54824.0 71.868233 48215.0 73.945358 47367.0 78.034416 416173.0 80.050117 8406556.0 92.369797 76901.0 95.060982 60331.0 96.044853 2271105.0 104.274117 97557.0 106.029099 631487.0 123.055511 34454656.0 124.039207 469892.0 145.373672 50904.0 163.520264 51465.0 170.711624 56431.0 229.419067 58792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119137 PEPMASS=348.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-8-oxo-4-(4-quinolyl)-4H-pyrano[3,2-b]pyran-3-carboni trile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccnc2ccccc12 INCHI=InChI=1S/C19H13N3O4/c20-8-13-16(12-5-6-22-14-4-2-1-3-11(12)14)18-17(26-19(13)21)15(24)7-10(9-23)25-18/h1-7,16,23H,9,21H2 INCHIAUX=MPIYQRSUKPUUFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119137 SCANS=16702 53.41497 3324.0 54.374321 3925.0 55.01841 14043.0 58.236679 2965.0 65.039017 17496.0 67.018173 608518.0 68.013412 16118.0 69.033958 8045.0 71.313263 3168.0 77.013474 4652.0 79.029343 19066.0 80.013359 15152.0 80.049454 3501.0 83.013062 4709.0 90.033836 30131.0 92.049713 34474.0 95.012558 4274.0 97.028503 6410.0 102.046654 6376.0 103.054031 38503.0 105.008133 132271.0 105.057297 61581.0 106.028503 4528.0 107.023941 7159.0 117.044533 61355.0 120.044548 15257.0 123.018219 8721.0 128.04921 19202.0 129.057404 27435.0 129.682968 4671.0 130.064987 8209106.0 130.449112 4641.0 133.051987 275915.0 135.018631 277307.0 135.030365 8842.0 135.054581 30711.0 136.206528 3820.0 142.06459 13410.0 143.073227 18572.0 145.039444 25364.0 146.023941 7272.0 146.060074 15630.0 148.037888 5387.0 152.033966 8648.0 154.065338 22382.0 155.060196 5554.0 158.023682 24487.0 161.033081 6055.0 161.04686 67031.0 164.033981 4893.0 167.060165 5883.0 168.067856 408647.0 169.075806 254022.0 170.060318 16424.0 173.034302 534467.0 174.017227 3728.0 176.034088 4657.0 179.060471 8088.0 181.022552 4349.0 181.075668 5480.0 182.060699 7875.0 190.037796 6028.0 191.04454 22189.0 191.060562 20068.0 192.068283 20551.0 193.075897 26354.0 195.054688 6657.0 201.029114 814647.0 203.060608 42431.0 205.07605 15529.0 206.07016 32899.0 207.077805 9055.0 208.086823 4045.0 217.063538 5948.0 218.071121 33627.0 219.039459 1301087.0 220.04924 4837.0 220.086823 76314.0 221.070679 21321.0 224.083908 4806.0 229.076736 15016.0 231.078369 7282.0 232.086624 5105.0 233.094589 4364.0 234.066437 6007.0 236.070587 4391.0 244.086227 7111.0 245.06871 5090.0 245.095779 5516.0 246.065994 56723.0 246.101807 7272.0 247.047577 6391.0 247.070526 28006.0 248.080856 58686.0 252.066483 26031.0 256.087433 4667.0 257.071289 6877.0 260.082611 4724.0 265.071564 5320.0 266.08136 27214.0 272.081299 14044.0 274.097412 25139.0 275.078583 6219.0 283.083679 8221.0 284.08078 6666.0 285.089905 16836.0 302.093719 15496.0 303.075806 17810.0 313.086823 8221.0 321.086243 21552.0 329.078125 27996.0 330.086334 128617.0 348.096985 6124275.0 349.780518 5994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119138 PEPMASS=346.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-8-oxo-4-(4-quinolyl)-4H-pyrano[3,2-b]pyran-3-carboni trile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccnc2ccccc12 INCHI=InChI=1S/C19H13N3O4/c20-8-13-16(12-5-6-22-14-4-2-1-3-11(12)14)18-17(26-19(13)21)15(24)7-10(9-23)25-18/h1-7,16,23H,9,21H2 INCHIAUX=MPIYQRSUKPUUFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119138 SCANS=16703 57.531689 2108.0 60.54351 2575.0 62.674721 2580.0 65.014191 583319.0 68.01384 5089.0 80.014473 2550.0 95.013657 3713.0 106.759613 2373.0 108.009117 3621.0 118.664917 2692.0 128.100845 2293.0 152.053467 2280.0 154.066635 2634.0 168.045898 13871.0 191.061356 4228.0 218.072586 7983.0 223.05072 4632.0 237.068283 3945.0 238.052063 5746.0 245.054398 3457.0 263.046783 3941.0 265.614685 2890.0 319.072388 44852.0 346.083435 4030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119139 PEPMASS=408.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-phenylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H25NO5/c1-27-21-15-18(16-22(28-2)23(21)29-3)24(26)25-13-14-30-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,25,26) INCHIAUX=RLHSBYZNSQPGCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119139 SCANS=16704 51.023319 5340.0 53.039028 65075.0 55.01815 5826.0 55.054451 4137.0 60.07188 3009.0 65.038948 46781.0 66.046753 17756.0 67.018127 3798.0 67.054466 22381.0 68.026108 4124.0 68.997292 6140.0 69.033707 14753.0 71.049263 6566.0 75.044327 23474.0 78.046402 12424.0 79.054413 307280.0 81.033653 175564.0 81.07 149481.0 81.420303 3611.0 82.041351 12025.0 83.049118 22136.0 85.028503 12365.0 91.053932 19087.0 92.025642 8377.0 93.033493 25653.0 94.041389 42951.0 95.049057 66521.0 96.056976 138560.0 97.028061 5256.0 97.064423 5114.0 99.043922 5707.0 105.033447 12921.0 105.044037 6116.0 106.04071 7909.0 107.012672 5089.0 107.049133 31884.0 108.056793 51319.0 109.028343 40929.0 109.06469 224656.0 110.036308 4179.0 111.043854 12524.0 111.080338 70697.0 111.414818 3398.0 113.023079 38126.0 113.059464 45955.0 121.028442 41788.0 121.064529 14045.0 122.036034 186106.0 123.043983 16558.0 124.051727 329631.0 125.022957 5096.0 125.059036 7391.0 127.038834 5648.0 128.046494 67739.0 133.064575 15056.0 134.035675 36534.0 134.072586 3878.0 135.043747 14526.0 136.05159 4655.0 136.211655 3974.0 137.023026 66820.0 137.059235 14043.0 139.039261 7306.0 139.075104 517670.0 141.01799 77525.0 141.053848 5776.0 143.069962 20469.0 148.051971 4797.0 148.075134 23099.0 149.060196 4669.0 149.083328 16521.0 151.038788 83450.0 152.046494 706297.0 153.054306 14024.0 154.062012 14402.0 155.033661 14783.0 156.041382 152559.0 162.031677 12044.0 164.070511 20326.0 165.018005 18742.0 165.054443 14055.0 165.069778 3689.0 166.025894 3905.0 166.061783 40484.0 167.070587 8088.0 168.079117 4568.0 169.085846 4568.0 170.05722 5895.0 176.070358 17846.0 177.078568 12531.0 179.033417 5546.0 179.069336 11368.0 180.041107 13397.0 180.078995 15226.0 181.085449 20703.0 184.03598 64845.0 185.080063 45676.0 192.064957 285060.0 192.079941 19430.0 193.088364 25197.0 194.077835 28415.0 194.097656 46217.0 195.064835 5205653.0 196.074921 13486.0 204.064316 40172.0 205.07254 25356.0 208.058701 81836.0 210.091248 4510.0 220.075455 16339.0 222.075394 70616.0 222.093246 32913.0 223.082977 7628.0 238.106781 869581.0 240.101227 13388.0 314.11734 4641.0 342.110565 6765.0 372.161591 5802.0 390.168854 60321.0 408.179871 150572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119140 PEPMASS=430.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-phenylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H25NO5/c1-27-21-15-18(16-22(28-2)23(21)29-3)24(26)25-13-14-30-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,25,26) INCHIAUX=RLHSBYZNSQPGCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119140 SCANS=16705 60.539848 3051.0 65.653427 2695.0 77.989754 2559.0 81.035027 2402.0 92.382408 3766.0 98.153587 2446.0 192.065231 3119.0 195.065201 11258.0 204.513275 2864.0 238.107254 25908.0 260.089691 4446.0 430.161438 2850134.0 471.189758 3933.0 631.334839 3182.0 710.86377 2940.0 818.169434 3173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119141 PEPMASS=442.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-phenylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H25NO5/c1-27-21-15-18(16-22(28-2)23(21)29-3)24(26)25-13-14-30-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,25,26) INCHIAUX=RLHSBYZNSQPGCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119141 SCANS=16706 73.990356 2512.0 90.800499 2486.0 118.711121 2319.0 210.426453 7413.0 238.437347 2391.0 286.5401 2574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119142 PEPMASS=452.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2-phenylphenoxy)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCCOc2ccccc2-c2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H25NO5/c1-27-21-15-18(16-22(28-2)23(21)29-3)24(26)25-13-14-30-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,15-16H,13-14H2,1-3H3,(H,25,26) INCHIAUX=RLHSBYZNSQPGCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119142 SCANS=16707 64.995293 2569.0 75.219353 2554.0 82.440659 2599.0 83.199707 2376.0 86.871368 2596.0 112.985474 5738.0 118.715714 2946.0 131.279877 2205.0 136.279312 2715.0 158.047882 2689.0 161.898972 2783.0 164.945236 3198.0 169.065659 14079.0 209.116135 13595.0 276.422791 2546.0 734.778992 2621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119143 PEPMASS=398.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-14-8-6-5-7-12(14)18-22-13(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=RGMGYJSGTCRQPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119143 SCANS=16708 51.023659 3471.0 53.039082 6476.0 54.03429 14151.0 59.867748 3208.0 68.049782 3090.0 68.651611 2992.0 69.033836 40849.0 80.049553 17462.0 91.054329 72505.0 91.674759 3278.0 93.069489 3560.0 94.065071 4911.0 96.044281 60456.0 99.026863 3198.0 103.054192 45573.0 104.049294 7759.0 105.069588 5500.0 107.049171 51557.0 110.027321 3096.0 117.069351 4801.0 119.085167 7216.0 120.044243 191284.0 121.027679 6189.0 121.064491 29174.0 122.059334 25570.0 123.067963 3854.0 128.061707 15238.0 129.069778 26752.0 130.660904 5048.0 131.049057 5779050.0 131.439072 5775.0 132.044235 24758.0 132.055878 6471.0 133.064484 6956.0 145.064789 35909.0 146.059998 7315.0 146.09581 4349.0 147.08017 16549.0 148.075562 19038.0 153.070831 4121.0 156.056778 6677.0 157.064285 24132.0 159.067734 16366.0 170.095703 12726.0 171.07959 7155.0 172.075073 70417.0 173.059082 46308.0 173.083725 33875.0 174.091293 42511.0 183.067795 8129.0 188.070663 20984.0 198.091019 28492.0 208.318893 3592.0 216.101669 2965609.0 398.127594 197369.0 398.187988 5281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119144 PEPMASS=420.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-14-8-6-5-7-12(14)18-22-13(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=RGMGYJSGTCRQPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119144 SCANS=16709 54.034321 8135.0 68.993782 3396.0 69.033913 26961.0 74.56353 3106.0 77.03878 5127.0 80.049667 7836.0 82.389954 5009.0 82.658638 4218.0 91.054398 45544.0 92.371033 3947.0 94.064842 6992.0 96.044357 45782.0 97.894791 3395.0 103.054192 32499.0 104.049133 3863.0 105.070053 4549.0 105.675056 3221.0 105.981003 3103.0 107.049057 32402.0 110.06015 3424.0 117.069633 3459.0 119.085052 6917.0 120.044258 83205.0 121.064217 15276.0 122.059593 20975.0 125.335777 3013.0 128.061661 14210.0 129.069717 22769.0 131.049026 4711865.0 132.044022 20166.0 132.05484 3568.0 142.025955 4251.0 145.064529 35918.0 146.059326 4140.0 147.080261 15913.0 148.075317 6714.0 157.06395 20756.0 159.067688 16951.0 167.97908 3734.0 170.095856 14418.0 171.079865 7342.0 172.075516 47441.0 173.059662 54260.0 173.083511 21893.0 174.09108 34298.0 183.066742 8070.0 188.070389 18432.0 198.090851 35475.0 204.007309 55052.0 205.015076 148380.0 210.030518 7266.0 210.052185 154851.0 216.101593 144634.0 220.632584 4151.0 222.609589 3256.0 275.413025 3192.0 391.069427 62237.0 392.075348 11877.0 420.10907 3636268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119145 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-14-8-6-5-7-12(14)18-22-13(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=RGMGYJSGTCRQPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119145 SCANS=16710 57.975071 26153.0 58.31551 2554.0 61.98814 4796.0 66.384918 2708.0 69.037949 2228.0 70.2108 2737.0 73.953583 2909.0 88.740356 2753.0 89.64402 2651.0 113.663437 2709.0 134.023117 3388.0 138.013092 4907.0 147.031326 24293.0 149.046936 28149.0 179.003433 204688.0 180.011246 988337.0 181.019135 48187.0 189.829926 2540.0 191.946182 3745.0 207.807571 2820.0 209.050552 4400.0 224.709839 2765.0 237.920364 2540.0 396.112701 32770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119146 PEPMASS=199.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=12-Hydroxydodecanoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCO INCHI=InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) INCHIAUX=ZDHCZVWCTKTBRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119146 SCANS=16711 53.002911 364750.0 53.039341 327526.0 55.018681 268986.0 55.055 13501333.0 57.034321 795953.0 57.070629 5162926.0 58.366138 162634.0 59.049858 719446.0 67.054909 3369851.0 69.034187 237262.0 69.07061 11923593.0 71.049759 903118.0 71.086273 2807742.0 73.065536 786201.0 73.963211 175545.0 79.05497 2289535.0 81.070534 6749523.0 81.376099 156289.0 83.049782 1355713.0 83.086189 12097977.0 85.065369 1281904.0 85.101639 931783.0 87.08075 273048.0 91.054916 343616.0 93.064453 250783.0 93.070473 4126421.0 93.388992 158181.0 95.086037 4743490.0 97.065369 3106352.0 97.101692 6378209.0 99.080917 814626.0 101.060226 319646.0 105.069733 193875.0 107.078033 244994.0 107.08596 6488766.0 109.101593 1358095.0 111.08094 2889139.0 111.117317 248982.0 115.075653 695833.0 121.101357 3110070.0 123.117073 736473.0 125.0961 2104041.0 125.856537 177446.0 127.111183 207469.0 129.091339 772801.0 135.116684 792964.0 136.226624 163116.0 139.112015 1111993.0 139.14801 670790.0 143.106903 338929.0 151.507919 197700.0 157.99855 180960.0 163.148209 10112738.0 181.158829 4124765.0 183.023392 165619.0 209.612335 166362.0 212.199997 200658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119147 PEPMASS=215.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=12-Hydroxydodecanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCO INCHI=InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) INCHIAUX=ZDHCZVWCTKTBRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119147 SCANS=16712 66.676666 91226.0 73.966873 112966.0 78.196426 103516.0 84.262512 94870.0 118.674568 129745.0 167.142975 119248.0 169.159912 2470742.0 197.154221 736932.0 213.149918 386375.0 213.873383 138388.0 215.165421 39268504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119148 PEPMASS=217.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=12-Hydroxydodecanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCO INCHI=InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) INCHIAUX=ZDHCZVWCTKTBRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119148 SCANS=16713 53.797951 8334.0 55.055099 54711.0 57.070839 10693.0 69.070732 50847.0 73.503532 7182.0 79.05513 12475.0 79.740341 8227.0 81.070572 20351.0 83.086189 38058.0 95.086151 17472.0 97.101929 14324.0 104.299278 8351.0 107.085716 16381.0 125.0961 12766.0 163.148865 16850.0 166.656052 8305.0 213.710846 9098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119149 PEPMASS=317.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzimidazole-2-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)13-19(24)22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=LPRNUUPBTWJJNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119149 SCANS=16714 64.672188 2785.0 66.403214 2348.0 75.38913 2744.0 91.054237 33656.0 103.054092 5791.0 104.299797 3216.0 105.069878 143944.0 115.054176 108724.0 117.057167 83178.0 117.06974 126318.0 119.085388 70174.0 128.061905 14109.0 129.069717 86707.0 130.065079 468695.0 131.0616 5736.0 131.072723 83394.0 132.080719 1973587.0 144.080811 42429.0 146.096313 971494.0 156.05632 4519.0 156.164978 3078.0 174.091202 229617.0 186.731216 3134.0 215.118652 3803.0 317.13913 1494941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119150 PEPMASS=339.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzimidazole-2-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)13-19(24)22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=LPRNUUPBTWJJNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119150 SCANS=16715 75.236633 2337.0 86.032692 2269.0 104.295952 3852.0 112.973618 2686.0 125.341492 2332.0 129.07547 2243.0 136.222961 2460.0 179.727051 2710.0 260.23056 2200.0 321.103119 2409.0 339.120941 353706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119151 PEPMASS=351.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzimidazole-2-carbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)13-19(24)22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=LPRNUUPBTWJJNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119151 SCANS=16716 55.856178 2313.0 63.359921 2482.0 73.941727 2501.0 78.17099 2268.0 86.988564 2360.0 89.574577 2569.0 92.953209 2189.0 104.616348 2227.0 108.990547 4620.0 118.680473 2495.0 122.857224 2658.0 124.868874 2376.0 148.955109 2325.0 178.992599 3699.0 180.990356 3976.0 184.058838 2559.0 216.988663 9803.0 242.986633 18723.0 244.984085 11566.0 266.98764 5616.0 290.340393 2447.0 330.981537 19292.0 350.988861 44196.0 427.603394 2492.0 486.808594 2344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119152 PEPMASS=361.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzimidazole-2-carbonitrile CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C19H16N4O/c20-11-18-21-16-7-3-4-8-17(16)23(18)13-19(24)22-10-9-14-5-1-2-6-15(14)12-22/h1-8H,9-10,12-13H2 INCHIAUX=LPRNUUPBTWJJNE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119152 SCANS=16717 57.60479 1937.0 59.37833 2329.0 68.995422 3246.0 104.057701 2788.0 112.985779 3978.0 148.196976 2356.0 182.057495 2248.0 188.442795 2304.0 360.985168 12226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119153 PEPMASS=494.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-6-ethoxychromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)c2c1 INCHI=InChI=1S/C27H28ClN3O4/c1-3-33-22-8-9-25-23(15-22)20(14-26(32)35-25)16-30-10-12-31(13-11-30)17-24-18(2)34-27(29-24)19-4-6-21(28)7-5-19/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=BNIQFAPHTLCOKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119153 SCANS=16718 50.015549 5906.0 53.75732 3524.0 56.05006 32552.0 59.049881 5233.0 63.043331 3916.0 65.104156 3917.0 69.033859 1635147.0 70.065331 27632.0 75.023308 10476.0 78.034317 10166.0 83.06057 122107.0 84.068291 100274.0 85.076233 116674.0 86.083847 9893.0 86.999924 17319.0 87.091553 9857.0 92.379967 5400.0 97.075752 50643.0 99.091583 8444.0 102.033524 7366.0 110.999817 16438.0 130.04007 10626.0 133.063995 8310.0 137.004196 6366.0 137.015091 29149.0 137.591736 8755.0 138.010422 10148343.0 138.430923 6219.0 138.994324 135652.0 139.005142 10240.0 143.072906 4999.0 145.06517 4106.0 147.044022 63407.0 149.059692 9662.0 156.020996 114555.0 175.038177 18139.0 175.075287 154371.0 179.036484 85539.0 180.057358 8514.0 189.090851 22693.0 191.071243 40564.0 198.067352 6673.0 203.070511 35765.0 205.087189 6682.0 205.271927 14532.0 206.036514 11689894.0 206.803757 8626.0 208.051346 28561.0 246.112411 30049.0 247.063004 59666.0 266.094391 23898.0 287.138672 116422.0 288.145844 9980.0 289.153992 1431971.0 301.15274 10860.0 304.385468 5351.0 334.587219 5077.0 357.180817 8522.0 386.411255 4538.0 408.100555 56645.0 438.582062 4935.0 494.183105 2799427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119154 PEPMASS=516.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-6-ethoxychromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)c2c1 INCHI=InChI=1S/C27H28ClN3O4/c1-3-33-22-8-9-25-23(15-22)20(14-26(32)35-25)16-30-10-12-31(13-11-30)17-24-18(2)34-27(29-24)19-4-6-21(28)7-5-19/h4-9,14-15H,3,10-13,16-17H2,1-2H3 INCHIAUX=BNIQFAPHTLCOKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119154 SCANS=16719 59.381618 2657.0 73.958427 3273.0 76.726624 2522.0 92.383476 2331.0 103.671402 2872.0 110.865051 2688.0 303.36557 3129.0 312.0896 3881.0 395.23288 2922.0 487.948486 2675.0 516.165588 1111007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119155 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-3-Phenyllactic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccccc1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119155 SCANS=16720 50.022282 1826.0 51.776459 1853.0 53.034988 2014.0 55.36058 2014.0 72.992722 45072.0 78.959 1855.0 83.386757 2309.0 92.392464 2268.0 96.959686 3762.0 96.969749 3245.0 101.038879 2057.0 104.301918 2897.0 108.936943 2597.0 119.049889 49587.0 121.028717 2542.0 136.932007 30579.0 141.506561 2010.0 144.095993 2210.0 147.044678 106390.0 156.624527 2296.0 164.894943 22557.0 165.055283 44119.0 170.33522 2023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119156 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-3-Phenyllactic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccccc1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119156 SCANS=16721 52.62257 2306.0 69.996094 2011.0 72.992821 302525.0 73.595154 2800.0 78.958809 3615.0 85.173851 2041.0 90.351051 2275.0 92.377167 2296.0 93.034462 2526.0 96.960167 14427.0 96.969658 4411.0 101.039673 14354.0 103.055458 14259.0 104.285057 2833.0 108.937447 23199.0 114.671478 2063.0 117.034897 4686.0 119.050217 386926.0 121.029457 2374.0 134.663834 2146.0 136.209122 2440.0 136.920624 3710.0 136.932449 119612.0 147.045303 872770.0 164.895462 9979.0 164.927734 8319.0 165.055817 263374.0 183.913132 4071.0 191.927933 2095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119157 PEPMASS=331.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-3-Phenyllactic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccccc1 INCHI=InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) INCHIAUX=VOXXWSYKYCBWHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119157 SCANS=16722 72.992737 24833.0 99.456993 2384.0 104.299591 2282.0 108.789581 2102.0 113.485641 2378.0 119.050179 33241.0 131.305725 2112.0 147.032028 3824.0 147.045273 95950.0 147.057541 3453.0 165.055695 161964.0 285.002106 3699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119158 PEPMASS=479.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dexamethasone 21-acetate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119158 SCANS=16723 52.148819 2262.0 59.01347 712798.0 64.975197 2647.0 69.648483 3224.0 73.029251 3039.0 85.503082 2372.0 92.381523 2902.0 97.377274 3411.0 99.045593 2808.0 101.024529 15922.0 104.283623 3311.0 114.451401 2955.0 121.066017 12369.0 133.065445 4137.0 136.209549 3199.0 149.060394 3292.0 157.972198 3047.0 163.913544 2501.0 163.962112 3091.0 172.053726 3958.0 197.852753 2959.0 203.071289 3229.0 214.523178 2512.0 229.855164 2765.0 241.124023 3214.0 265.12439 3805.0 277.089081 6321.0 291.104218 12708.0 292.110107 43643.0 307.133606 52590.0 310.123108 12820.0 311.165009 22002.0 323.130463 4566.0 325.144287 35908.0 334.858521 2940.0 337.145081 6419.0 339.161621 3137.0 353.175751 152450.0 359.165924 10509.0 361.181915 139152.0 371.193573 3828.0 373.180695 24284.0 391.192352 11128.0 393.170715 4409.0 403.194061 4272.0 413.199188 15442.0 433.202423 77306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119159 PEPMASS=435.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dexamethasone 21-acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119159 SCANS=16724 55.054642 4911.0 61.02861 4090.0 66.794907 2506.0 67.054604 13292.0 69.03363 10762.0 69.070236 6601.0 71.04953 3220.0 79.05455 20391.0 81.069977 10771.0 91.054153 26487.0 92.366226 2987.0 93.06987 25195.0 95.049156 10712.0 95.085457 17730.0 97.064812 6661.0 101.0233 12045.0 104.273552 3669.0 105.069717 39354.0 107.060188 2451.0 107.085426 38104.0 109.064774 10003.0 109.101097 4892.0 111.0802 3793.0 115.054337 5133.0 117.069572 5198.0 119.085274 40222.0 121.064613 74698.0 121.100891 17034.0 123.080406 6083.0 128.061478 10390.0 131.085373 24779.0 133.065399 4610.0 133.100632 14172.0 135.080399 33636.0 137.095398 4064.0 141.069794 10813.0 143.085358 25786.0 144.056168 4986.0 145.064713 25835.0 145.10083 12849.0 146.072449 2667.0 147.080246 169428.0 149.095673 22080.0 151.074631 3657.0 151.11171 4601.0 153.090302 6178.0 155.084839 5680.0 157.100067 4206.0 158.072571 15493.0 159.080261 51062.0 161.096008 37448.0 163.835724 3326.0 165.069534 2826.0 167.084274 6905.0 167.107193 3868.0 169.064545 5269.0 169.099838 3292.0 171.080322 73161.0 172.088593 4361.0 173.096191 38505.0 175.110779 3545.0 177.090729 11836.0 178.076614 3505.0 179.084946 14247.0 181.100128 3881.0 183.080307 14271.0 185.095886 42471.0 187.074707 18520.0 187.091797 2770.0 187.111069 5854.0 193.100189 14773.0 194.109924 4276.0 195.079773 10828.0 196.087097 13354.0 197.096283 26718.0 198.104874 3099.0 199.110596 6622.0 204.093002 10013.0 205.099091 4372.0 207.080673 3007.0 207.117188 4192.0 208.08754 15824.0 209.095764 27880.0 209.13179 4953.0 210.103073 14587.0 211.111801 36929.0 212.118683 12099.0 213.126984 12974.0 215.106796 4456.0 219.116241 11390.0 220.087219 4327.0 221.095322 28784.0 222.082214 3861.0 222.103928 48399.0 223.111389 29411.0 224.119293 6061.0 225.127884 25530.0 227.142593 41335.0 229.100311 3751.0 233.096268 6121.0 234.103638 11174.0 235.111237 38174.0 237.126907 76829.0 239.10788 4523.0 239.142426 14915.0 241.121353 5702.0 243.115219 3369.0 246.103897 6092.0 247.11145 13555.0 248.11911 15068.0 249.126282 18298.0 251.141479 12913.0 253.121811 12701.0 253.157501 16448.0 255.136948 5975.0 259.11087 4464.0 260.11792 3574.0 261.126343 21958.0 262.13382 11421.0 263.142914 24528.0 267.138763 5591.0 267.172119 3856.0 271.111938 5298.0 275.142212 15813.0 276.150177 6221.0 277.158081 29005.0 279.173981 16814.0 281.155701 3170.0 281.188843 6356.0 285.123505 3754.0 286.135284 5544.0 289.156006 3244.0 291.173065 56014.0 295.169891 10898.0 301.157776 28761.0 307.168518 4530.0 309.144165 3470.0 309.183624 76917.0 319.168793 69684.0 325.178986 3570.0 327.193604 17883.0 337.179657 67122.0 351.194977 3846.0 355.190613 31085.0 379.190033 14091.0 397.200714 52494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119160 PEPMASS=457.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dexamethasone 21-acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119160 SCANS=16725 59.46397 2541.0 64.867607 2760.0 73.948051 4222.0 82.930634 3582.0 87.969582 2859.0 106.857277 3676.0 109.968231 3110.0 125.140633 2917.0 127.491524 3191.0 157.959442 3456.0 218.51796 2863.0 273.583252 2646.0 383.952698 3438.0 419.180878 25279.0 437.19281 300306.0 457.199036 2866715.0 475.209869 158743.0 478.222961 5771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119161 PEPMASS=433.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dexamethasone 21-acetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 INCHIAUX=AKUJBENLRBOFTD-RPRRAYFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119161 SCANS=16726 58.980289 10072.0 59.01334 6160426.0 59.04467 12104.0 71.013489 21356.0 71.050323 3715.0 73.02916 37754.0 83.050041 6167.0 97.065117 3848.0 99.045143 18654.0 101.024162 32799.0 107.050003 12855.0 111.044922 3522.0 118.648033 4097.0 119.050072 6097.0 121.029198 3904.0 121.06559 57397.0 123.045036 7249.0 131.050171 5421.0 133.065643 41162.0 135.045563 11874.0 135.081238 3434.0 137.060699 5560.0 143.05043 4465.0 145.066269 13877.0 147.080643 23852.0 149.060486 23209.0 151.076096 6692.0 157.066284 13737.0 157.965744 3461.0 159.045532 3577.0 159.081635 7488.0 160.052414 4508.0 161.060516 11376.0 165.055984 5552.0 171.081757 14029.0 172.053116 17761.0 173.061035 19012.0 173.097107 12593.0 173.833908 3365.0 175.040131 13697.0 175.076965 14994.0 176.047775 8194.0 177.092209 5120.0 185.061371 19039.0 186.069138 5642.0 187.07753 13473.0 189.056213 18089.0 189.092468 13552.0 190.064194 7744.0 191.071243 14415.0 194.281555 3403.0 199.076691 6637.0 201.092651 16559.0 203.072037 13011.0 204.079468 5686.0 206.55687 3800.0 207.979797 20766.0 208.089584 5365.0 210.067749 5877.0 223.075912 6194.0 223.114197 5234.0 239.108887 5019.0 241.123962 16760.0 247.112885 6346.0 252.115326 3529.0 255.141159 5051.0 261.093811 4540.0 263.108826 7652.0 265.122559 33880.0 269.155396 5273.0 277.087311 58261.0 277.123657 15419.0 279.104828 5587.0 279.139465 7842.0 281.154083 6082.0 289.124146 13560.0 291.102844 45819.0 291.136444 6358.0 292.110352 137075.0 293.118713 19733.0 295.13443 8264.0 296.140472 26069.0 305.118591 16363.0 305.155182 4000.0 307.133575 113771.0 309.114777 10468.0 309.149719 11651.0 310.120239 31093.0 311.12973 11168.0 311.165253 125570.0 323.129852 27736.0 323.166931 4375.0 324.135651 5116.0 325.144287 106137.0 325.180573 9159.0 331.173004 5932.0 335.16629 8102.0 337.144836 53535.0 338.153107 11872.0 339.159882 35101.0 341.17627 7952.0 343.193207 7896.0 345.151337 21235.0 352.167816 5919.0 353.175751 856656.0 359.164886 33397.0 361.182068 430414.0 371.186584 4510.0 373.181671 71978.0 377.178375 6454.0 393.171875 14462.0 409.815186 3384.0 413.195465 5783.0 433.202942 102940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119162 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Andreson CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119162 SCANS=16727 51.51799 219378.0 53.039169 299889.0 55.018478 1107084.0 55.054901 444347.0 67.054977 1828356.0 69.03392 822460.0 69.070358 1172292.0 71.049637 244665.0 73.050194 196728.0 79.054741 3325697.0 81.033981 385812.0 81.070419 4107337.0 83.049744 3602165.0 91.054764 3578684.0 92.377571 251475.0 93.070297 8420692.0 95.049316 359064.0 95.085938 2588648.0 97.065117 5903991.0 98.653267 210495.0 105.06192 241621.0 105.070183 9896011.0 107.049362 1289477.0 107.08577 7094729.0 109.065033 1107202.0 117.070007 1778530.0 119.085762 5224105.0 121.064941 12040928.0 121.101227 2913769.0 123.080627 1971844.0 127.255653 190609.0 128.062347 250985.0 129.070145 1058567.0 131.085571 2801761.0 133.064926 1305352.0 133.091019 233673.0 133.101028 1934616.0 135.080338 2778667.0 135.11676 2095951.0 137.096298 484780.0 139.075104 1047341.0 141.069672 486359.0 142.077393 410191.0 143.085602 2660557.0 145.064575 1137458.0 145.101074 6793779.0 147.0802 3137130.0 147.116562 914593.0 148.088104 1579042.0 149.096146 1025905.0 151.075684 308027.0 153.070511 218900.0 155.085464 1297039.0 157.101242 1834871.0 159.079895 1730325.0 159.116714 1195372.0 161.0961 2432271.0 163.111526 33977268.0 165.090439 298340.0 167.084915 236893.0 169.100494 1586162.0 171.079849 928273.0 171.116699 1416581.0 173.09642 1693965.0 175.111359 502108.0 177.09024 331564.0 181.101227 1196644.0 182.109192 299269.0 183.116806 1947222.0 185.096085 1212040.0 185.131622 1045414.0 187.11174 985975.0 189.090683 795933.0 189.127045 946384.0 191.106491 227556.0 193.101135 1002736.0 194.108353 258320.0 195.116257 1733053.0 197.09581 534619.0 197.132523 1703887.0 199.112259 1258614.0 199.147629 332151.0 201.126617 446720.0 207.11705 998091.0 208.087372 230068.0 209.131973 515722.0 211.111786 495066.0 211.148117 474549.0 213.127533 519767.0 215.144363 278672.0 219.117294 277661.0 221.1315 352876.0 223.111862 863031.0 223.147644 452426.0 225.127029 502045.0 226.135757 279729.0 227.142639 446981.0 230.511063 247027.0 235.14801 275264.0 237.127045 311088.0 237.165359 298542.0 239.14267 1432638.0 239.178452 316768.0 240.151855 336638.0 241.121826 303879.0 241.158127 2084324.0 242.167267 954091.0 243.138474 732176.0 249.127396 281558.0 251.142838 379453.0 251.175629 252905.0 253.157623 466213.0 255.173309 459567.0 256.183136 689336.0 257.152557 489257.0 258.161102 2820921.0 265.158417 1300092.0 267.141876 261472.0 267.173981 1445856.0 269.152588 1549081.0 283.16861 1357960.0 284.175873 893166.0 285.184357 414224.0 287.163391 234054.0 295.168701 285537.0 299.164185 1395877.0 301.179077 1732457.0 307.167511 886451.0 313.177643 1087610.0 325.17984 1053295.0 343.19043 3941877.0 361.200256 92372216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119163 PEPMASS=395.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andreson CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119163 SCANS=16728 66.751839 43882.0 108.162811 28335.0 109.065826 49882.0 116.219551 30841.0 123.04454 31971.0 137.060806 274217.0 173.954971 32222.0 191.448959 31484.0 299.165283 43148.0 313.625549 30610.0 327.160736 172943.0 329.17688 261484.0 395.163452 1261773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119164 PEPMASS=359.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andreson CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 INCHIAUX=MFYSYFVPBJMHGN-ZPOLXVRWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119164 SCANS=16729 51.064659 5604.0 57.034191 205621.0 57.037209 10347.0 59.013561 7918.0 71.013657 7554.0 79.055023 7035.0 81.034447 30158.0 83.050507 10279.0 93.034439 6357.0 95.050362 37393.0 97.065781 53720.0 99.045464 11616.0 104.308403 7627.0 107.050583 81318.0 107.086952 11654.0 108.021347 8678.0 109.066002 267034.0 111.045448 13921.0 118.57193 7355.0 119.050179 25028.0 121.066017 27790.0 122.037468 144188.0 123.045258 221256.0 123.081619 171826.0 124.017189 12037.0 125.06105 120864.0 135.045395 65097.0 135.081802 126985.0 136.053207 108095.0 137.023758 45769.0 137.060913 2200110.0 138.031616 43957.0 145.065857 6659.0 145.928574 6330.0 147.045273 8373.0 147.081711 34042.0 147.435074 5809.0 148.05278 12587.0 149.060822 377895.0 149.074203 13737.0 150.031921 9620.0 151.039948 117255.0 151.076752 10795.0 154.027359 25754.0 161.097015 59741.0 162.068832 14713.0 163.076645 85783.0 167.035065 29158.0 168.042618 57614.0 175.077179 12691.0 175.11261 41121.0 176.084106 11460.0 177.09227 10557.0 179.108063 25926.0 187.07547 24564.0 191.107834 8543.0 203.107849 49004.0 229.124329 11100.0 243.139862 9052.0 257.153503 64646.0 259.134949 47530.0 269.15564 8962.0 271.133911 79646.0 283.170532 29208.0 284.141846 12696.0 299.165527 162295.0 301.180969 1001835.0 311.165192 237112.0 326.154572 22592.0 327.1604 505496.0 329.176025 2557072.0 341.1763 146546.0 361.166046 27110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119165 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-methyl-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-14-8-10-16(11-9-14)26-19-18(20(28)23-13-22-19)24-21(26)29-12-17(27)25(2)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,23,28) INCHIAUX=DPFIIOZOQMDUIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119165 SCANS=16730 63.410252 4353.0 69.974876 4566.0 73.952797 4212.0 79.788406 3382.0 91.054237 8936.0 92.378021 3642.0 94.064743 4114.0 99.001587 4293.0 110.05957 4313.0 111.000977 4920.0 113.016167 3848.0 120.080421 44110.0 122.05999 20835.0 126.012253 4269.0 126.995903 9072.0 130.065048 15541.0 133.052017 5796.0 137.082932 3781.0 138.091537 3906.0 138.996307 35627.0 140.027863 7823.0 141.011566 16124.0 145.07579 5819.0 146.060318 15093.0 148.075195 9117.0 150.036728 5928.0 156.021866 5206.0 157.006577 15950.0 157.075668 8735.0 158.059982 16403.0 162.02272 7495.0 162.036972 119111.0 164.052658 19501.0 168.022354 280785.0 169.076111 18625.0 169.983994 4562.0 172.086761 43713.0 174.036972 7562.0 175.032303 18237.0 184.086899 23042.0 185.094925 18365.0 186.032913 621115.0 189.047821 116001.0 189.065598 6066.0 190.031982 164039.0 193.042908 46420.0 195.033707 7441.0 196.017349 849128.0 197.048691 6131.0 197.978943 16238.0 198.065704 14924.0 201.047409 5255.0 202.043091 39945.0 211.074966 4663.0 212.081558 757935.0 213.043213 4186.0 213.089493 131616.0 215.967926 6918.0 215.989685 120540.0 216.058594 128537.0 217.041809 8918.0 227.005157 22450.0 227.091827 6179.0 228.057587 5077.0 230.037933 487596.0 237.077606 15551.0 238.084152 84716.0 239.09317 6466.0 241.01947 6771.0 243.07016 5112.0 244.053467 3334896.0 246.069534 4256.0 253.053925 27366.0 256.041107 7856.0 257.048615 429841.0 262.063995 159445.0 262.095703 5238.0 269.015656 1050450.0 271.06427 3459594.0 299.059143 4963238.0 406.090576 54556.0 406.131744 224458.0 749.279968 4540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119166 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-methyl-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-14-8-10-16(11-9-14)26-19-18(20(28)23-13-22-19)24-21(26)29-12-17(27)25(2)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,23,28) INCHIAUX=DPFIIOZOQMDUIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119166 SCANS=16731 69.033768 18073.0 73.777634 3357.0 73.952873 4734.0 80.01075 4895.0 82.397133 4261.0 84.090477 3188.0 85.240723 3264.0 106.065231 3527.0 112.122597 3842.0 117.262047 3641.0 120.080276 6764.0 123.812881 3681.0 135.031647 33022.0 144.496368 3941.0 148.075516 28705.0 149.059265 27375.0 150.05481 1498555.0 151.038422 5868.0 160.184433 3670.0 170.057434 15111.0 175.063599 4180.0 178.086029 766043.0 203.056671 24781.0 216.065247 7594.0 218.080887 1267298.0 246.112045 4247291.0 249.074615 30200.0 279.030487 629160.0 280.038208 271805.0 281.043762 13689.0 286.215118 3455.0 289.068787 18502.0 293.04657 25869.0 321.040833 96211.0 428.114655 5786582.0 504.243652 4153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119167 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-methyl-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-14-8-10-16(11-9-14)26-19-18(20(28)23-13-22-19)24-21(26)29-12-17(27)25(2)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,22,23,28) INCHIAUX=DPFIIOZOQMDUIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119167 SCANS=16732 51.241718 3038.0 51.834969 2616.0 57.975208 273302.0 65.014137 133098.0 65.998123 67136.0 66.750954 3617.0 68.013802 11579.0 73.961998 3462.0 92.025398 67703.0 93.009369 13141.0 102.494011 2914.0 104.301567 3926.0 113.259727 2914.0 131.061386 3477.0 135.030655 4615.0 155.06163 777250.0 156.056931 55403.0 169.140945 2852.0 182.072113 23239.0 194.072281 4823.0 197.059586 155643.0 198.067307 41230.0 223.062149 12024.0 225.078339 450750.0 225.998856 73537.0 226.044479 4876.0 228.023849 76731.0 236.070496 97478.0 237.07843 11117.0 255.034805 623087.0 256.042664 869229.0 264.065521 35144.0 269.050476 187605.0 297.045135 596183.0 347.095184 10955.0 361.111206 13670.0 404.120209 131778.0 412.419678 3691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119168 PEPMASS=177.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3E)-4-(4-methoxyphenyl)but-3-en-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(C)=O)cc1 INCHI=InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+ INCHIAUX=WRRZKDVBPZBNJN-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119168 SCANS=16733 55.934799 16866.0 56.965359 4658.0 62.61618 2537.0 64.200203 2267.0 65.222633 2380.0 69.033684 9036.0 71.049522 3918.0 79.054649 3359.0 82.388031 2604.0 91.054489 19414.0 92.369179 2614.0 94.899841 10455.0 103.054123 51822.0 104.273132 3346.0 105.06971 22045.0 107.049004 11872.0 115.054314 11600.0 116.06205 39609.0 117.069763 13995.0 119.049202 3990.0 119.085083 3931.0 119.523132 3132.0 120.056953 37473.0 121.06472 48892.0 125.960243 3082.0 127.054024 9573.0 128.061935 64854.0 128.95076 4932.0 129.069855 68085.0 131.049316 4338.0 131.085587 10873.0 134.072952 4638.0 135.080307 51615.0 135.926559 4951.0 136.196152 2808.0 144.056854 403416.0 145.064636 44408.0 146.072739 2229.0 146.96138 3996.0 147.044754 2873.0 147.080139 40158.0 149.095886 29822.0 153.936508 15815.0 155.06012 24943.0 157.076019 13879.0 159.080292 687541.0 161.059189 3661.0 162.067673 17207.0 177.090805 1129446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119169 PEPMASS=159.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3E)-4-(4-methoxyphenyl)but-3-en-2-one CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(C)=O)cc1 INCHI=InChI=1S/C11H12O2/c1-9(12)3-4-10-5-7-11(13-2)8-6-10/h3-8H,1-2H3/b4-3+ INCHIAUX=WRRZKDVBPZBNJN-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119169 SCANS=16734 55.934872 218983.0 56.13517 2111.0 57.034088 4052.0 70.958237 9959.0 71.929718 11468.0 72.044739 14868.0 72.937469 66995.0 74.93988 2427.0 76.928177 17406.0 76.933296 37292.0 88.968773 17050.0 89.939972 17040.0 90.9478 46122.0 90.998772 2052.0 91.054192 12889.0 94.943497 10588.0 97.007599 2510.0 103.054153 72441.0 103.982986 2128.0 105.934334 8439.0 106.978569 2567.0 107.950371 28366.0 108.958076 4542.0 111.984131 2711.0 113.963516 14173.0 114.054901 2963.0 115.054253 16906.0 116.061943 85279.0 117.95961 49717.0 123.945457 9389.0 125.002808 4771.0 125.960953 28164.0 127.054298 17037.0 128.062027 99759.0 128.950699 102109.0 129.069778 80330.0 130.966248 2975.0 131.047836 2238.0 131.085709 9609.0 131.975082 2858.0 135.570251 2219.0 135.945358 54521.0 135.970169 14069.0 143.048737 3433.0 144.0569 527588.0 145.064499 61468.0 145.076553 3273.0 146.961212 67218.0 147.0802 41604.0 148.976776 4899.0 153.955887 39594.0 155.060196 51911.0 157.076248 9848.0 158.073364 4762.0 158.960846 10000.0 158.986343 9189.0 159.080353 537322.0 165.435989 2563.0 169.976898 16638.0 185.371902 2532.0 220.8983 2483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119170 PEPMASS=327.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(methylethyl)phenyl (2E)-3-(2,4-dimethoxyphenyl)prop-2-enoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Oc2ccc(C(C)C)cc2)c(OC)c1 INCHI=InChI=1S/C20H22O4/c1-14(2)15-5-9-17(10-6-15)24-20(21)12-8-16-7-11-18(22-3)13-19(16)23-4/h5-14H,1-4H3/b12-8+ INCHIAUX=IJEFZWYCCMROKK-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119170 SCANS=16735 53.038979 31024.0 55.018299 246945.0 57.033859 54580.0 66.733124 25417.0 67.018127 34187.0 67.054893 32516.0 68.997513 35353.0 77.039093 33609.0 79.054497 1094886.0 82.38916 27935.0 91.054237 386796.0 93.069427 30952.0 95.049026 58084.0 103.054131 2056413.0 105.069847 4018662.0 107.048981 405997.0 107.08564 42441.0 109.065193 30977.0 115.054207 111654.0 117.069794 103488.0 118.041092 28136.0 119.048851 51882.0 120.056976 696468.0 121.064667 180093.0 123.044327 24675.0 126.066566 25049.0 131.049164 153746.0 132.057159 192451.0 133.017166 51223.0 133.028244 1321707.0 133.064865 125480.0 135.080322 4890451.0 137.059494 1076396.0 147.043945 47879.0 148.051758 18835432.0 161.05896 300797.0 163.075317 857100.0 176.046677 20955780.0 190.386215 39249.0 191.070068 61569212.0 191.757538 28346.0 209.391052 43386.0 224.782562 26935.0 327.158325 141067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119171 PEPMASS=349.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(methylethyl)phenyl (2E)-3-(2,4-dimethoxyphenyl)prop-2-enoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Oc2ccc(C(C)C)cc2)c(OC)c1 INCHI=InChI=1S/C20H22O4/c1-14(2)15-5-9-17(10-6-15)24-20(21)12-8-16-7-11-18(22-3)13-19(16)23-4/h5-14H,1-4H3/b12-8+ INCHIAUX=IJEFZWYCCMROKK-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119171 SCANS=16736 54.284119 2246.0 69.271004 2207.0 92.373306 2204.0 98.428223 2691.0 98.764023 2130.0 135.326523 2267.0 149.809036 2195.0 211.6082 3089.0 349.14032 236476.0 349.284515 5333.0 364.310272 2606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119172 PEPMASS=413.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-adamantanyl-1-(2-hydroxyethyl)-7,9-dimethyl-5,7,9-trihydro-4H-1,2,4-triazino [4,3-h]purine-6,8-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3CCO)n(C)c1=O INCHI=InChI=1S/C21H28N6O3/c1-24-17-16(18(29)25(2)20(24)30)26-11-15(23-27(3-4-28)19(26)22-17)21-8-12-5-13(9-21)7-14(6-12)10-21/h12-14,28H,3-11H2,1-2H3 INCHIAUX=GQAXLRYUMUNPLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119172 SCANS=16737 56.013531 4506.0 56.050011 71040.0 57.045189 54390.0 67.02961 4185.0 67.054451 14694.0 69.045036 22668.0 70.029022 14436.0 72.044617 14544.0 73.948311 3674.0 79.05439 34564.0 81.045174 41730.0 81.069923 4572.0 82.040207 5072.0 82.052673 4136.0 82.392487 4347.0 83.024094 18266.0 83.060593 83381.0 84.209328 3469.0 85.039703 20155.0 87.055229 3822.0 91.054871 3801.0 92.772476 4007.0 93.070068 47385.0 94.040161 36161.0 95.024132 3913.0 96.055763 31522.0 97.039658 5059.0 97.210136 3483.0 98.070969 12134.0 99.055267 237779.0 107.085663 41787.0 108.055588 117239.0 109.039673 39394.0 110.071404 4561.0 111.055054 33718.0 113.033867 7410.0 115.392433 3056.0 118.643158 3398.0 118.914703 3513.0 122.058563 26877.0 122.071083 79119.0 123.056023 3153.0 123.066353 13609.0 124.050148 25804.0 124.074081 8017.0 126.066162 66140.0 127.050056 23038.0 130.065964 4381.0 132.055908 5757.0 135.018738 25797.0 135.116699 510965.0 136.0504 7813.0 137.082062 109194.0 138.066116 30557.0 140.081284 15728.0 141.065765 156301.0 142.061234 26760.0 144.081543 12198.0 144.64769 3673.0 149.082092 216282.0 150.066055 204997.0 151.06131 53994.0 152.045746 8125.0 152.069321 78953.0 154.061401 5764.0 155.044647 6296.0 158.096222 43419.0 162.05307 6562.0 165.076981 356736.0 166.06076 23038.0 167.056732 34415.0 167.092545 191032.0 168.041016 33527.0 168.061493 6280.0 168.076614 138571.0 177.076981 805061.0 178.061661 23979.0 180.063766 15900.0 181.07193 84882.0 182.055603 6866.0 183.088852 7434.0 193.071899 22387.0 194.065125 30379.0 195.087448 282120.0 196.071548 29277.0 207.087158 22728.0 208.082657 185399.0 208.566711 11953.0 209.090469 778593.0 211.082474 215728.0 211.105316 7934.0 215.154846 44513.0 219.07428 5632.0 221.08931 16952.0 222.098312 546284.0 223.083038 5039.0 224.089905 17096.0 225.097717 33072.0 234.098267 1141534.0 235.082245 127805.0 237.085205 4842.0 242.164703 234256.0 252.10878 1790677.0 270.159149 4490.0 327.180725 228952.0 345.159424 7160.0 413.228943 2767618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119173 PEPMASS=435.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-adamantanyl-1-(2-hydroxyethyl)-7,9-dimethyl-5,7,9-trihydro-4H-1,2,4-triazino [4,3-h]purine-6,8-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3CCO)n(C)c1=O INCHI=InChI=1S/C21H28N6O3/c1-24-17-16(18(29)25(2)20(24)30)26-11-15(23-27(3-4-28)19(26)22-17)21-8-12-5-13(9-21)7-14(6-12)10-21/h12-14,28H,3-11H2,1-2H3 INCHIAUX=GQAXLRYUMUNPLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119173 SCANS=16738 55.9352 3030.0 62.85252 2903.0 69.25592 2578.0 89.889259 2603.0 106.627197 2635.0 109.036613 3371.0 113.10717 16093.0 124.018784 2868.0 135.116913 3461.0 182.628281 2527.0 215.053726 354301.0 242.165222 18415.0 253.594833 2614.0 258.484955 2595.0 268.429382 3357.0 274.091095 50691.0 327.183044 5504.0 349.1633 94322.0 350.170502 60879.0 398.025482 2848.0 435.211151 2151422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119174 PEPMASS=457.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-adamantanyl-1-(2-hydroxyethyl)-7,9-dimethyl-5,7,9-trihydro-4H-1,2,4-triazino [4,3-h]purine-6,8-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3CCO)n(C)c1=O INCHI=InChI=1S/C21H28N6O3/c1-24-17-16(18(29)25(2)20(24)30)26-11-15(23-27(3-4-28)19(26)22-17)21-8-12-5-13(9-21)7-14(6-12)10-21/h12-14,28H,3-11H2,1-2H3 INCHIAUX=GQAXLRYUMUNPLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119174 SCANS=16739 82.416946 3231.0 87.966949 2219.0 95.553207 3133.0 111.872437 2522.0 204.988358 2615.0 207.076935 3987.0 215.513168 3006.0 217.227798 2545.0 266.984253 3585.0 392.975464 5868.0 411.214691 3362.0 456.983276 3681.0 782.432251 2904.0 881.276367 3021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119175 PEPMASS=478.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C23H28BrNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=YZQDTLNDMAXRBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119175 SCANS=16740 66.742126 3286.0 82.397133 3676.0 92.37468 4385.0 150.054977 4091.0 160.075714 152939.0 160.090729 6478.0 161.084213 5483.0 162.091888 23120.0 176.617523 3290.0 178.049881 22223.0 188.070541 303317.0 203.303131 3122.0 206.081131 4293539.0 267.087616 4243.0 268.097809 4406.0 276.15921 2283631.0 294.109955 4273.0 295.081512 4615.0 296.0896 13742.0 310.108307 6472.0 358.007599 6827.0 374.00589 4328.0 390.033264 50024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119176 PEPMASS=476.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C23H28BrNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=YZQDTLNDMAXRBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119176 SCANS=16741 75.948036 2780.0 78.918648 839251.0 82.41404 3437.0 112.986366 2929.0 118.680344 4873.0 148.040451 12650.0 158.061539 21268.0 160.076828 23547.0 162.056488 5842.0 174.05632 4836.0 185.932373 397880.0 189.976028 2721.0 200.955963 72928.0 203.059021 11215.0 209.580154 7777.0 222.14859 3562.0 223.04921 3447.0 235.048309 17037.0 274.145111 65839.0 327.994476 2839.0 388.021851 3209.0 476.108185 615130.0 827.503601 3093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119177 PEPMASS=500.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C23H28BrNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=YZQDTLNDMAXRBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119177 SCANS=16742 69.692513 2710.0 82.392532 4807.0 92.368828 3204.0 104.27977 3404.0 110.408089 3265.0 136.192657 2979.0 164.510803 2754.0 211.165497 2853.0 236.189499 2871.0 255.54451 2984.0 320.414459 3231.0 326.504791 2942.0 500.104034 3081501.0 518.11554 24116.0 520.619629 3051.0 538.281677 2838.0 541.130554 149937.0 655.139832 3624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119178 PEPMASS=522.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C23H28BrNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=YZQDTLNDMAXRBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119178 SCANS=16743 78.91877 101036.0 92.393944 3070.0 104.305191 4094.0 112.985474 18279.0 113.98951 3825.0 185.932236 43278.0 193.383545 2612.0 248.959824 2689.0 249.964722 5254.0 274.145569 12716.0 452.012939 2936.0 476.107269 110115.0 710.200989 2652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119179 PEPMASS=430.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-(2-chlorophenyl)-3-[(6-methoxy-2-oxochromen-3-yl)carbonylamino]propano ate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CC(N=C(O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1Cl INCHI=InChI=1S/C22H20ClNO6/c1-3-29-20(25)12-18(15-6-4-5-7-17(15)23)24-21(26)16-11-13-10-14(28-2)8-9-19(13)30-22(16)27/h4-11,18H,3,12H2,1-2H3,(H,24,26) INCHIAUX=IQQCKAZHPZJGRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119179 SCANS=16744 51.02343 5939.0 53.039101 72190.0 77.039108 16479.0 77.392433 3423.0 81.033829 5867.0 91.05407 4812.0 92.02581 7706.0 95.049232 38998.0 102.046562 17747.0 103.054253 168314.0 104.061974 5285.0 104.300056 3700.0 105.044533 5444.0 113.015289 421583.0 115.109512 3230.0 116.025742 4976.0 119.049232 226815.0 125.015244 94404.0 134.707993 3003.0 137.015259 91629.0 139.030899 160668.0 141.010208 1982628.0 156.112396 3200.0 159.044037 7161.0 165.010086 156920.0 167.026077 4771.0 169.041458 1132082.0 175.038956 233683.0 182.036301 4244.0 203.033371 56911.0 206.020264 5915.0 209.319992 6957.0 211.051773 5795.0 220.060425 995991.0 221.044418 3651591.0 289.237701 3776.0 312.133636 4299.0 342.05246 935717.0 384.062836 140536.0 384.118561 6218.0 430.105652 47747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119180 PEPMASS=452.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-(2-chlorophenyl)-3-[(6-methoxy-2-oxochromen-3-yl)carbonylamino]propano ate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CC(N=C(O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1Cl INCHI=InChI=1S/C22H20ClNO6/c1-3-29-20(25)12-18(15-6-4-5-7-17(15)23)24-21(26)16-11-13-10-14(28-2)8-9-19(13)30-22(16)27/h4-11,18H,3,12H2,1-2H3,(H,24,26) INCHIAUX=IQQCKAZHPZJGRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119180 SCANS=16745 52.522202 2429.0 57.32069 2944.0 58.79895 2440.0 60.548538 2789.0 92.384354 3161.0 129.983841 2722.0 136.222137 3611.0 139.442612 2603.0 168.946213 2875.0 176.480362 2632.0 196.184296 2981.0 243.17865 3156.0 268.290924 3031.0 308.639954 2680.0 388.703918 2995.0 452.086639 2468522.0 464.663544 3186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119181 PEPMASS=292.953 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-2-(trichloromethyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1 INCHI=InChI=1S/C11H7Cl3O3/c1-16-6-2-3-9-7(4-6)8(15)5-10(17-9)11(12,13)14/h2-5H,1H3 INCHIAUX=MBMVBGLILKKHSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119181 SCANS=16746 53.643959 2624.0 67.170967 3333.0 68.997513 12670.0 82.391403 3505.0 104.278214 4410.0 106.945099 35412.0 107.048912 12746.0 109.028572 6512.0 114.572861 3184.0 124.051933 201788.0 130.065109 137445.0 130.076172 4284.0 131.068817 13160.0 134.939453 6290.0 136.204727 3282.0 144.081177 5297.0 147.043549 3504.0 148.051819 7497.0 151.038956 365841.0 157.07431 3053.0 158.082947 3925.0 165.009277 5883.0 166.01741 4283.0 167.025146 3754.0 171.091537 7345.0 171.793076 3022.0 175.039185 3704.0 178.989273 3338.0 179.997498 4440.0 182.012344 3525.0 185.962891 15529.0 186.971436 6622.0 188.986786 127199.0 195.02066 231054.0 198.970505 7084.0 200.985718 10856.0 210.142303 4654.0 211.01619 12195.0 213.958191 27955.0 214.965439 113196.0 223.015579 75232.0 228.981583 372314.0 229.990082 36743.0 242.960876 234858.0 251.998703 6231.0 256.975922 4207.0 257.984314 4849130.0 261.004578 7480.0 264.959442 3869.0 272.511993 6165.0 292.953064 3082267.0 293.125061 26192.0 331.921692 4708.0 397.303436 3779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119182 PEPMASS=383.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylene}-3-oxobenzo[b]furan-5 -carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCC(C)C)c(OC)c1)O2 INCHI=InChI=1S/C22H22O6/c1-13(2)12-27-18-7-5-14(9-19(18)25-3)10-20-21(23)16-11-15(22(24)26-4)6-8-17(16)28-20/h5-11,13H,12H2,1-4H3/b20-10- INCHIAUX=FQTGLAHXUFXARQ-JMIUGGIZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119182 SCANS=16747 53.039059 7007.0 55.018139 5985.0 57.070358 140290.0 65.038933 10290.0 65.087242 5155.0 67.054588 21022.0 77.039307 5741.0 78.0466 12871.0 79.054489 30389.0 79.913193 4997.0 81.033691 7765.0 88.967079 5018.0 89.038742 87701.0 91.054459 61038.0 93.033707 6665.0 95.049232 72312.0 103.017593 6234.0 103.054131 77412.0 105.033623 63291.0 105.069733 129603.0 106.041344 29865.0 107.049057 32903.0 108.020714 6516.0 110.036331 9713.0 115.054123 12826.0 116.062202 5747.0 116.800163 5747.0 117.03318 48733.0 118.040947 38928.0 119.012718 122374.0 119.049362 40418.0 121.028374 99000.0 121.064613 102812.0 123.043938 292522.0 123.054077 11396.0 131.049088 36521.0 133.028397 24225.0 134.036133 2732863.0 135.043839 79915.0 136.015503 126676.0 137.023361 34719.0 141.069763 13262.0 145.028381 28900.0 147.00824 8963.0 147.043701 11516.0 148.05188 50392.0 149.022858 8961.0 149.059479 188777.0 150.031021 11984.0 151.038803 231931.0 151.052338 12326.0 152.061951 219506.0 153.069504 13675.0 155.048737 43064.0 155.086136 6793.0 156.057556 9304.0 158.010071 5666.0 159.044098 9613.0 161.023392 32515.0 161.059265 22423.0 163.038559 27490.0 163.053131 11783.0 165.018082 415279.0 165.05426 21597.0 165.069687 180707.0 166.07756 73121.0 167.049271 7191.0 167.085587 188601.0 168.056412 90802.0 169.064178 54091.0 169.078247 6236.0 173.023148 46008.0 175.038925 135786.0 175.830521 5995.0 176.061615 11734.0 177.070038 33456.0 178.077499 140688.0 179.033691 3312113.0 180.056671 147030.0 181.064514 103768.0 182.072647 6990.0 183.044205 29073.0 183.080429 28362.0 184.051743 25055.0 184.087555 7923.0 189.054169 77698.0 191.033798 22300.0 192.056747 154849.0 193.064484 73182.0 194.072601 60150.0 195.044998 11565.0 195.080124 244705.0 196.035965 99937.0 196.052383 105588.0 196.087814 8097.0 197.06015 163906.0 198.066818 6040.0 199.076675 7292.0 200.081879 7294.0 202.062332 22412.0 205.049057 581156.0 207.04361 110557.0 207.079361 6815.0 208.051636 262009.0 209.059937 79613.0 210.067154 11578.0 211.038986 33450.0 211.075195 175690.0 212.046051 92042.0 212.083115 27708.0 212.509094 6288.0 213.055038 30348.0 218.057098 155933.0 219.044144 24663.0 220.052277 5977.0 221.061157 61049.0 222.067184 35162.0 223.038986 49634.0 223.074997 191346.0 224.046356 129389.0 224.083466 8010.0 225.054169 162376.0 226.061035 12005.0 227.03392 20962.0 227.06955 26692.0 227.10553 26976.0 228.042007 20463.0 228.078049 28421.0 229.049622 29701.0 235.038345 249689.0 236.046448 273847.0 237.054184 127642.0 238.061966 7129.0 239.069839 903345.0 240.041443 87947.0 240.077744 143859.0 241.04866 53990.0 242.057251 31831.0 243.064941 24414.0 244.037491 5895.0 249.055069 38929.0 250.061813 24267.0 251.070038 110683.0 252.04126 229681.0 253.049332 193941.0 253.081573 9646.0 254.058029 7518.0 255.064743 756553.0 256.036987 44112.0 256.072113 246476.0 257.044525 9729.0 257.080963 9149.0 263.03421 105140.0 263.066193 12328.0 265.0495 56227.0 266.056641 246887.0 267.064758 4731008.0 268.036377 225028.0 268.073242 61375.0 269.046082 38335.0 269.077759 8028.0 270.051117 51569.0 271.062286 13891.0 271.096527 45595.0 279.033295 8660.0 279.061493 41648.0 280.036255 100573.0 281.044678 352568.0 281.079926 66453.0 283.060059 128334.0 284.031219 1073160.0 284.067383 397595.0 286.046326 85355.0 294.051971 110901.0 295.05954 4353135.0 296.064606 22433.0 297.075684 27461.0 298.046417 178656.0 299.089661 67114.0 309.075409 58853.0 310.078461 21027.0 311.054321 2195472.0 312.062225 1998680.0 313.070129 20602.0 316.058167 42938.0 324.13739 8063.0 326.073975 66338.0 327.085632 11690183.0 341.100555 36656.0 380.277954 6048.0 383.148193 5616381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119183 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[3-methoxy-4-(2-methylpropoxy)phenyl]methylene}-3-oxobenzo[b]furan-5 -carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCC(C)C)c(OC)c1)O2 INCHI=InChI=1S/C22H22O6/c1-13(2)12-27-18-7-5-14(9-19(18)25-3)10-20-21(23)16-11-15(22(24)26-4)6-8-17(16)28-20/h5-11,13H,12H2,1-4H3/b20-10- INCHIAUX=FQTGLAHXUFXARQ-JMIUGGIZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119183 SCANS=16748 53.897789 2313.0 58.808601 2171.0 74.620117 2693.0 89.391739 2520.0 92.387352 3174.0 133.028366 11159.0 148.051849 47867.0 165.017181 11321.0 179.033844 15204.0 211.075867 3499.0 223.038345 3520.0 227.070358 5501.0 239.070572 5263.0 255.064819 72928.0 266.057526 16146.0 267.064819 18120.0 279.065582 16707.0 282.052216 5776.0 283.059753 176026.0 294.051208 2711.0 295.059692 150590.0 297.074799 4628.0 298.081543 5325.0 300.064514 19795.0 309.075256 176390.0 310.046875 77737.0 311.054535 47677.0 325.070251 355050.0 326.078003 635315.0 382.140778 43880.0 382.281799 12602.0 383.145844 3055.0 600.162109 3195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119184 PEPMASS=512.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3,4,5-triethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)c1cc(OCC)c(OCC)c(OCC)c1 INCHI=InChI=1S/C30H41NO6/c1-5-34-24-15-10-9-13-22(24)27-23-14-11-12-16-30(23,33)17-18-31(27)29(32)21-19-25(35-6-2)28(37-8-4)26(20-21)36-7-3/h9-10,13,15,19-20,23,27,33H,5-8,11-12,14,16-18H2,1-4H3 INCHIAUX=BIWBWLXLEJJNPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119184 SCANS=16749 67.054611 3808.0 73.960922 3191.0 79.017952 6383.0 79.054428 12499.0 86.427277 2971.0 87.007683 3646.0 91.054123 19947.0 91.060379 2726.0 97.028419 12612.0 97.064774 15053.0 107.048973 26928.0 107.085411 5721.0 109.044647 2732.0 109.797859 2989.0 111.044281 5409.0 111.080498 10163.0 113.145561 2824.0 116.26049 2738.0 125.023354 31253.0 125.05986 36818.0 129.018158 3988.0 132.598724 3364.0 134.667969 2970.0 134.680374 3318.0 135.043915 13977.0 135.080704 60103.0 137.12355 3124.0 143.033844 36145.0 145.064499 6503.0 153.018265 569967.0 153.054855 16447.0 157.013077 4174.0 171.064987 16142.0 171.263565 3634.0 181.0495 560931.0 181.421021 3728.0 183.101196 4187.0 199.0961 4311.0 208.892761 11826.0 209.080826 927644.0 233.153946 31792.0 237.112076 948886.0 241.158554 12008.0 254.138947 14356.0 258.184967 3614.0 259.168335 5056.0 280.154205 42131.0 307.73996 3169.0 372.217224 52436.0 398.196045 15133.0 494.288177 30546.0 501.866608 3466.0 512.30072 139578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119185 PEPMASS=534.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3,4,5-triethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)c1cc(OCC)c(OCC)c(OCC)c1 INCHI=InChI=1S/C30H41NO6/c1-5-34-24-15-10-9-13-22(24)27-23-14-11-12-16-30(23,33)17-18-31(27)29(32)21-19-25(35-6-2)28(37-8-4)26(20-21)36-7-3/h9-10,13,15,19-20,23,27,33H,5-8,11-12,14,16-18H2,1-4H3 INCHIAUX=BIWBWLXLEJJNPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119185 SCANS=16750 64.978218 3228.0 82.408203 3143.0 92.392952 2789.0 130.85997 3277.0 139.244644 2506.0 314.600403 2985.0 332.126831 2899.0 490.223663 2858.0 505.243134 3588.0 529.931213 3629.0 534.282715 1840513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119186 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-5-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)c(O)c(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-11-8-5-9-12-13(11)14(17)15(18)16(20-12)10-6-3-2-4-7-10/h2-9,18H,1H3 INCHIAUX=WHLQVYWQNZFUPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119186 SCANS=16751 73.952393 2653.0 86.375763 2858.0 92.373787 2571.0 94.978821 2495.0 105.033363 21347.0 115.67067 2971.0 115.679321 2782.0 136.015808 3606.0 142.573196 2524.0 152.062012 10946.0 158.106934 2453.0 160.459381 2416.0 166.858276 2948.0 180.0569 13685.0 181.064468 5220.0 197.058929 20662.0 198.068512 4061.0 208.05162 4665.0 225.054916 11682.0 226.062241 86080.0 253.049225 1303985.0 254.056946 912121.0 266.975555 3795.0 269.080353 1534592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119187 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-5-methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2oc(-c3ccccc3)c(O)c(=O)c12 INCHI=InChI=1S/C16H12O4/c1-19-11-8-5-9-12-13(11)14(17)15(18)16(20-12)10-6-3-2-4-7-10/h2-9,18H,1H3 INCHIAUX=WHLQVYWQNZFUPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119187 SCANS=16752 54.3144 2827.0 61.6973 2254.0 81.634583 2418.0 104.276329 2365.0 116.71685 2645.0 125.015038 16696.0 173.471161 2324.0 208.621735 2115.0 291.062317 361079.0 291.192383 3998.0 295.900299 2302.0 296.564026 2015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119188 PEPMASS=370.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1CC)c1ccccc1 INCHI=InChI=1S/C18H19N5O2S/c1-3-10-23(13-8-6-5-7-9-13)14(24)11-26-18-21-15-16(22(18)4-2)19-12-20-17(15)25/h3,5-9,12H,1,4,10-11H2,2H3,(H,19,20,25) INCHIAUX=IPELEXNOSJVRKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119188 SCANS=16753 53.03899 4966.0 55.018291 5460.0 55.05463 55975.0 58.99551 50205.0 82.388519 4343.0 87.026703 12571.0 91.054268 88038.0 93.057663 27667.0 98.005707 5427.0 104.049393 35122.0 106.064987 53679.0 110.034843 14516.0 110.047447 8689.0 117.057266 88486.0 117.066597 5829.0 118.064934 158252.0 118.074631 5263.0 120.055527 7705.0 124.050659 24687.0 125.016571 14590.0 126.001038 4089.0 126.011749 16995.0 127.051308 3646.0 129.069946 5149.0 130.065063 22289.0 131.072891 16898.0 132.044266 16770.0 132.080811 8796.0 133.05191 5633.0 134.096085 16506.0 137.0457 715772.0 138.012009 5076.0 139.991226 7178.0 140.027542 24628.0 143.028 7984.0 144.022614 4183.0 144.080582 61894.0 146.096466 84352.0 147.030304 4053.0 148.050308 25284.0 149.045685 93836.0 150.053192 37551.0 150.065155 4411.0 150.995773 15288.0 151.061325 126383.0 152.027603 60333.0 153.011154 13733.0 153.023224 16833.0 154.006699 99537.0 154.064331 5222.0 156.022186 4633.0 156.081161 5265.0 157.051117 5157.0 160.075882 3899.0 161.045441 27539.0 163.060745 8178.0 164.069473 14347.0 165.012466 5467.0 165.076813 45130.0 167.001953 24283.0 168.022614 189390.0 169.004135 8809.0 169.019257 33692.0 170.03772 6235.0 172.017105 18669.0 172.075134 49752.0 174.090729 4158.0 175.061203 324881.0 176.069275 85835.0 177.022507 5265.0 177.077118 29949.0 178.006104 4769.0 181.017639 3344340.0 182.038116 6637.0 193.017944 20201.0 194.026291 7730.0 195.033295 1463719.0 197.049133 19357.0 208.880554 15174.0 209.012604 185304.0 209.048859 3211382.0 221.048798 15877.0 226.013474 4391.0 227.05838 34238.0 236.060455 13572.0 236.099258 4242.0 237.043625 6488626.0 237.993607 4968.0 250.074722 55878.0 370.132324 372833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119189 PEPMASS=392.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1CC)c1ccccc1 INCHI=InChI=1S/C18H19N5O2S/c1-3-10-23(13-8-6-5-7-9-13)14(24)11-26-18-21-15-16(22(18)4-2)19-12-20-17(15)25/h3,5-9,12H,1,4,10-11H2,2H3,(H,19,20,25) INCHIAUX=IPELEXNOSJVRKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119189 SCANS=16754 50.210751 2514.0 53.235031 3359.0 72.748581 2623.0 77.974136 2403.0 82.387047 3271.0 117.05751 4696.0 118.06498 10207.0 132.080521 13311.0 140.651352 2442.0 146.096024 10329.0 172.035309 5661.0 199.058273 3607.0 217.015335 70920.0 218.023026 91947.0 219.031052 6510.0 231.031143 17769.0 232.038406 41191.0 259.025391 26750.0 392.114502 2545037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119190 PEPMASS=368.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1CC)c1ccccc1 INCHI=InChI=1S/C18H19N5O2S/c1-3-10-23(13-8-6-5-7-9-13)14(24)11-26-18-21-15-16(22(18)4-2)19-12-20-17(15)25/h3,5-9,12H,1,4,10-11H2,2H3,(H,19,20,25) INCHIAUX=IPELEXNOSJVRKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119190 SCANS=16755 57.975269 12705.0 65.014076 3839.0 65.998177 3526.0 70.138039 2492.0 92.377777 4134.0 93.045563 31482.0 127.823013 2317.0 134.02301 2809.0 135.030823 121043.0 136.210861 2572.0 151.992065 3227.0 161.046356 6266.0 163.062195 158530.0 165.995056 11350.0 171.813538 2701.0 173.047409 18813.0 179.002975 523307.0 193.019424 19402.0 194.026428 1009577.0 207.034195 59374.0 209.909439 2968.0 235.029114 312749.0 285.081116 6351.0 325.111816 12391.0 334.176605 2395.0 336.463959 3006.0 341.808014 2537.0 368.118683 76600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119191 PEPMASS=464.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Choloylglycine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) INCHIAUX=RFDAIACWWDREDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119191 SCANS=16756 55.99588 4435.0 57.034111 19760.0 69.034264 121829.0 71.049942 35860.0 72.045258 106753.0 73.944687 5326.0 74.024467 9416451.0 74.191498 5809.0 82.390373 7691.0 83.049988 15004.0 84.04528 38513.0 93.034348 6116.0 94.979134 4188.0 95.050117 251286.0 105.713387 4824.0 109.065643 5959.0 112.07621 5585.0 114.092308 18915.0 118.639999 3798.0 123.08136 6767.0 136.195923 4115.0 137.09671 4972.0 147.081238 4182.0 154.123489 9345.0 161.096863 4479.0 163.112686 5675.0 169.164474 3811.0 177.128159 5177.0 178.125198 4567.0 187.288467 4052.0 189.128616 5035.0 192.13942 5167.0 203.145935 4809.0 215.146011 6255.0 217.159607 8002.0 227.145508 4242.0 230.155807 4308.0 231.140686 5860.0 233.155045 17468.0 234.189362 4009.0 245.157349 4522.0 248.165375 4547.0 259.169861 6436.0 262.181183 131711.0 262.212128 8060.0 264.196869 6430.0 271.172119 5026.0 271.207092 8976.0 272.167236 5833.0 278.211578 5399.0 286.183289 6816.0 288.196838 38384.0 290.213776 19533.0 308.223663 7252.0 314.212433 25869.0 324.236053 5161.0 325.255219 9509.0 326.211823 18621.0 328.228455 16287.0 330.243927 5153.0 335.242279 6260.0 343.266449 6389.0 344.223297 8388.0 346.239594 38878.0 351.233582 16598.0 353.247833 43251.0 356.254822 6785.0 358.274017 5692.0 364.265625 19950.0 366.243347 6558.0 369.24469 20925.0 371.261414 9038.0 380.259644 52863.0 382.275391 130249.0 384.291229 38519.0 398.269592 52413.0 400.285217 277980.0 402.301178 406004.0 418.295837 7018.0 420.309692 16089.0 446.291931 35483.0 464.301819 9576541.0 465.305481 5267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119192 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Choloylglycine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) INCHIAUX=RFDAIACWWDREDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119192 SCANS=16757 53.039021 7583.0 54.296108 3676.0 55.018291 5218.0 55.05468 63263.0 57.070358 5377.0 62.527458 3660.0 65.039017 4371.0 66.723373 3452.0 67.054626 86406.0 69.07016 35676.0 76.039597 370650.0 79.054489 86598.0 81.070084 180458.0 83.049278 13845.0 83.085716 32778.0 84.044868 3671.0 85.065071 43201.0 91.04837 4825.0 91.054298 87646.0 93.069931 150269.0 95.049049 4444.0 95.085609 155645.0 97.064789 4875.0 97.101128 7588.0 98.059738 4200.0 104.254807 4084.0 105.069847 189352.0 107.085426 167747.0 109.064697 12999.0 109.101044 86616.0 111.080452 6089.0 112.075493 21197.0 114.054863 5822.0 117.06958 41774.0 119.085472 171675.0 120.108856 3569.0 121.101028 81202.0 123.080078 36116.0 123.10759 3308.0 123.116638 23752.0 125.096283 7001.0 128.062302 5365.0 129.070206 28058.0 131.075256 6367.0 131.085495 117353.0 133.101028 121510.0 135.080643 3901.0 135.116821 47644.0 137.096024 16240.0 138.09082 15201.0 141.070175 7404.0 142.077072 16309.0 143.085434 128007.0 144.093155 4632.0 145.101212 171219.0 147.116714 99461.0 149.096436 28359.0 149.132263 17027.0 152.106979 6810.0 155.085388 49795.0 156.093048 14273.0 157.10112 188400.0 158.081161 84032.0 159.080734 5105.0 159.116653 153451.0 161.09668 5610.0 161.132538 49111.0 163.111755 7233.0 163.146423 3226.0 167.085114 13874.0 168.093231 4642.0 169.101074 106280.0 169.116913 3510.0 170.108704 16127.0 171.116638 151535.0 172.125229 6405.0 173.095993 7375.0 173.13205 64374.0 174.212372 3569.0 175.11174 22232.0 175.147797 21433.0 177.127197 12967.0 179.085403 7633.0 181.101532 43294.0 182.109024 7882.0 183.116745 144457.0 184.097061 3923.0 184.124695 5145.0 185.096649 24787.0 185.13237 132841.0 187.111954 21700.0 187.14801 51361.0 189.126999 16016.0 189.164413 7229.0 190.664642 3451.0 193.101059 7892.0 194.109711 26475.0 195.116608 33994.0 196.125015 22743.0 197.132339 55645.0 198.1129 6640.0 198.140244 12624.0 199.114685 5041.0 199.148056 141696.0 201.127762 5872.0 201.162949 44976.0 207.116104 13358.0 208.124161 4334.0 209.13237 264812.0 209.15239 8853.0 210.111923 6113.0 210.139618 13803.0 211.147858 96890.0 213.128342 4757.0 213.163513 125629.0 215.072144 3770.0 215.143387 4852.0 215.178665 22446.0 221.133255 12518.0 223.14798 54906.0 225.163681 72205.0 227.142746 108913.0 227.179062 61224.0 229.157959 25051.0 235.147781 17248.0 237.163269 29250.0 239.178833 49356.0 241.158905 23188.0 241.195206 25415.0 243.17392 17793.0 249.163345 14280.0 251.179138 13221.0 253.195221 12857.0 254.201294 4207.0 255.173767 7270.0 256.168152 3448.0 258.665924 3984.0 259.644836 3616.0 263.179108 24262.0 265.195251 12999.0 277.195374 22209.0 279.209595 5767.0 281.225647 3996.0 283.206665 3848.0 293.226166 37693.0 295.204834 24862.0 295.242218 32023.0 302.174103 5580.0 304.188019 5394.0 309.256683 7975.0 316.190765 5023.0 319.198486 7012.0 319.241486 193214.0 337.252106 501141.0 355.262177 43168.0 370.237 7786.0 373.273163 12609.0 394.275085 15027.0 412.284027 1414449.0 430.294434 280827.0 430.363281 5104.0 448.307281 29203.0 466.315308 17506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119193 PEPMASS=488.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Choloylglycine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) INCHIAUX=RFDAIACWWDREDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119193 SCANS=16758 50.453789 3722.0 60.17749 3129.0 62.629459 3349.0 62.709221 3113.0 74.720253 3061.0 82.37748 3256.0 87.872467 3222.0 91.455338 4161.0 98.021248 76387.0 104.261124 3598.0 118.627747 4137.0 137.951965 3465.0 185.614365 3897.0 361.712524 3547.0 395.253479 31768.0 406.2612 3696.0 408.273529 26506.0 413.265381 343771.0 426.285217 14761.0 431.274536 5880.0 444.291992 3766.0 452.273376 32992.0 470.286774 264921.0 488.29776 11105231.0 506.306732 7280.0 509.253235 6855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119194 PEPMASS=929.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Choloylglycine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33) INCHIAUX=RFDAIACWWDREDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119194 SCANS=16759 65.749687 3955.0 69.034248 17971.0 72.045174 18699.0 73.947121 4741.0 74.024429 2545008.0 82.39315 4815.0 84.045799 5299.0 92.373306 4959.0 95.050079 40269.0 183.72226 4380.0 196.029541 4666.0 207.375076 36309.0 260.374542 5876.0 262.182709 17193.0 353.248779 15802.0 380.266998 5460.0 382.276672 32616.0 384.293396 8965.0 398.267822 8076.0 400.284882 73638.0 402.301544 156797.0 420.312836 8903.0 464.301636 3832755.0 465.304901 18123.0 626.565552 6358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119195 PEPMASS=165.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RICININE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccn(C)c(=O)c1C#N INCHI=InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 INCHIAUX=PETSAYFQSGAEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119195 SCANS=16760 52.093578 6482.0 55.01833 67218.0 56.050079 16455.0 58.029282 31335.0 61.78532 8181.0 62.018978 103341.0 65.038803 54660.0 67.018066 12514.0 67.042084 50646.0 67.054588 31283.0 68.049873 534166.0 69.033867 54894.0 70.029007 11679.0 70.065468 261041.0 71.140739 7944.0 72.937622 9724.0 78.034111 59598.0 79.021523 121778.0 80.049713 390598.0 81.033691 15322.0 82.028992 1656583.0 82.065407 212724.0 83.013023 570546.0 83.036903 12499.0 83.049713 8377.0 84.044617 2164439.0 84.959953 191183.0 86.95594 28018.0 86.964417 12510.0 92.049629 195117.0 93.045151 13529.0 93.057404 17296.0 94.06517 44815.0 95.012611 79347.0 95.036308 10034.0 95.049294 7775.0 96.044449 140752.0 97.028587 115788.0 102.970428 9256.0 103.006363 8351.0 105.044762 86249.0 106.028557 44358.0 106.052307 19224.0 106.976059 14363.0 107.060097 11126.0 107.474228 11575.0 108.04435 960484.0 109.040337 10026.0 109.052628 16579.0 109.075943 12536.0 110.023148 61389.0 110.060051 1129451.0 112.039467 60319.0 114.48777 42722.0 114.986603 83385.0 115.980942 71243.0 120.044189 31077.0 121.039177 13768.0 122.047333 162645.0 123.055069 13398.0 123.493233 96634.0 123.991547 64180.0 124.039322 93711.0 126.055008 311855.0 133.039612 40954.0 134.919769 35948.0 135.055435 10769.0 136.039413 17054.0 137.011688 11781.0 137.070831 54858.0 138.055023 6220320.0 140.035126 17107.0 144.987839 12258.0 150.042343 517445.0 150.951599 42314.0 151.050003 17571.0 154.050171 65565.0 164.518326 15078.0 165.065903 25687406.0 165.616379 15913.0 168.961594 15413.0 182.032242 35606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119196 PEPMASS=187.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RICININE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccn(C)c(=O)c1C#N INCHI=InChI=1S/C8H8N2O2/c1-10-4-3-7(12-2)6(5-9)8(10)11/h3-4H,1-2H3 INCHIAUX=PETSAYFQSGAEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119196 SCANS=16761 51.676041 4830.0 55.934959 54910.0 61.011002 10240.0 72.937431 11922.0 79.021179 7824.0 82.372887 6069.0 83.0858 11547.0 88.021713 49703.0 89.940063 5378.0 90.9478 11611.0 100.072449 4812.0 105.934761 8309.0 113.964127 5685.0 116.951683 5621.0 117.960052 6373.0 118.942497 19549.0 118.967216 10405.0 123.945793 5096.0 128.950455 11062.0 150.950958 10151.0 159.006485 51839.0 163.940323 18527.0 181.95192 6104.0 187.047791 1734748.0 205.111084 5441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119197 PEPMASS=346.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chloro-4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H13ClFNO3/c19-14-10-12(5-6-15(14)20)21-8-7-16(22)13-9-11-3-1-2-4-17(11)24-18(13)23/h1-6,9-10,21H,7-8H2 INCHIAUX=OOIFJNWQZVCUFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119197 SCANS=16762 50.259319 2729.0 51.02346 12397.0 59.966789 2552.0 71.029312 5109.0 73.9645 3116.0 83.836014 2713.0 84.983597 2795.0 103.054153 12265.0 104.298012 3487.0 115.054062 52404.0 122.03981 57030.0 123.036728 6721.0 123.047623 139865.0 129.997803 61382.0 131.005447 25439.0 138.010757 6929.0 143.048965 71066.0 147.043747 16390.0 158.016571 3277144.0 171.043823 764194.0 182.016953 11335.0 189.054337 1030139.0 191.033585 60465.0 201.054184 59421.0 274.664703 2817.0 292.076355 15642.0 328.051971 39328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119198 PEPMASS=328.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chloro-4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H13ClFNO3/c19-14-10-12(5-6-15(14)20)21-8-7-16(22)13-9-11-3-1-2-4-17(11)24-18(13)23/h1-6,9-10,21H,7-8H2 INCHIAUX=OOIFJNWQZVCUFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119198 SCANS=16763 51.023369 3290.0 53.039082 15655.0 54.422588 2835.0 55.29245 3029.0 57.528709 2708.0 62.982159 3662.0 64.978462 2977.0 79.054314 14185.0 81.506287 2829.0 86.313553 2917.0 87.128777 2515.0 91.054268 82244.0 103.054138 246829.0 104.302391 2978.0 107.048981 88817.0 115.054176 132167.0 117.069771 6496.0 118.675056 3452.0 121.027603 3514.0 127.054657 6037.0 128.06163 3142.0 129.986496 3460.0 131.04892 60761.0 133.298996 2785.0 139.05368 3352.0 140.026108 18043.0 140.050034 13103.0 145.009094 15244.0 145.06456 11165.0 146.03952 5886.0 147.043884 234417.0 148.055573 61699.0 155.005829 26943.0 155.048874 172739.0 155.059784 7354.0 156.000458 14645.0 158.016373 61758.0 159.043839 126952.0 171.046585 15168.0 173.059021 37697.0 174.03334 4875.0 180.000748 4018.0 182.016449 952234.0 183.043854 93954.0 183.18074 3117.0 183.995514 5100.0 187.043915 4313.0 188.050812 6721.0 198.011749 6274.0 199.04306 25205.0 200.049484 4300.0 206.01651 288516.0 216.08075 5416.0 217.088684 4305.0 220.067978 11592.0 221.076187 3197.0 222.011429 80833.0 234.011261 248544.0 235.018814 86648.0 235.078568 31367.0 236.087479 30929.0 237.09436 7207.0 243.067093 5233.0 244.076767 21804.0 245.061356 4180.0 246.071167 30233.0 247.079178 43580.0 248.087006 21720.0 262.065887 48704.0 263.073517 86420.0 264.081268 172764.0 265.06543 3129.0 265.090027 37524.0 272.069397 20985.0 274.066498 18581.0 275.073059 33852.0 276.081024 32508.0 280.052734 17905.0 282.046997 62335.0 285.035309 16442.0 290.060669 29493.0 291.068237 49402.0 292.076172 789669.0 293.083954 62632.0 298.040436 5563.0 300.021881 29464.0 300.058502 38366.0 308.047455 27822.0 309.034241 17565.0 310.042969 17164.0 313.029053 6486.0 326.036987 67256.0 328.052734 1315897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119199 PEPMASS=344.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chloro-4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H13ClFNO3/c19-14-10-12(5-6-15(14)20)21-8-7-16(22)13-9-11-3-1-2-4-17(11)24-18(13)23/h1-6,9-10,21H,7-8H2 INCHIAUX=OOIFJNWQZVCUFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119199 SCANS=16764 55.2285 2350.0 56.919621 2110.0 88.184387 2534.0 90.533524 2208.0 94.708763 2183.0 117.034721 67438.0 119.050217 76153.0 132.401443 2422.0 140.416489 2213.0 144.002319 190177.0 145.029541 30289.0 145.065887 9481.0 173.061111 10707.0 179.981705 2542.0 187.039963 72395.0 198.012512 3465.0 266.527802 2544.0 343.984589 12684.0 344.049561 4610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119200 PEPMASS=380.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{3-[(3-chloro-4-fluorophenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCNc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O INCHI=InChI=1S/C18H13ClFNO3/c19-14-10-12(5-6-15(14)20)21-8-7-16(22)13-9-11-3-1-2-4-17(11)24-18(13)23/h1-6,9-10,21H,7-8H2 INCHIAUX=OOIFJNWQZVCUFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119200 SCANS=16765 66.761787 2841.0 69.066727 2433.0 72.736221 2288.0 79.913277 2232.0 92.403793 2883.0 102.705399 2465.0 144.001968 2624.0 146.961349 5295.0 147.964905 4181.0 158.814941 2071.0 160.559341 2147.0 174.956467 4741.0 175.960114 5121.0 215.771912 2654.0 222.381409 2107.0 293.98587 2692.0 379.984283 5008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119201 PEPMASS=467.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-cyclohexyl-2-[(2-methoxy-5-(1,2,3,4-tetrahydrobeta-carbolinyl)phenyl)methoxy ]benzene, acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C31H34N2O2/c1-34-28-16-15-22(30-31-26(17-18-32-30)25-12-5-7-13-27(25)33-31)19-23(28)20-35-29-14-8-6-11-24(29)21-9-3-2-4-10-21/h5-8,11-16,19,21,30,32-33H,2-4,9-10,17-18,20H2,1H3 INCHIAUX=FIQQLJZRRJZKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119201 SCANS=16766 53.038879 3806.0 64.007622 3531.0 65.03904 42569.0 67.054581 21473.0 73.97644 4742.0 79.054466 27503.0 81.070221 51073.0 91.054329 345636.0 93.063309 7136.0 93.069977 190552.0 95.049294 44907.0 103.05455 9677.0 104.320084 5275.0 105.069763 122324.0 106.041298 50108.0 107.048973 29268.0 107.085342 16401.0 109.064728 73972.0 115.054161 21692.0 117.057152 52735.0 117.069633 24385.0 118.065361 7674.0 119.049507 15401.0 119.059097 13901.0 120.080757 6895.0 121.064743 1067467.0 123.080544 8532.0 123.545479 5028.0 124.051933 53260.0 128.385178 4477.0 129.069626 21447.0 130.041794 7000.0 130.065079 306687.0 131.072845 42181.0 133.0522 70044.0 133.064743 81093.0 135.080383 217507.0 135.092239 4229.0 138.067856 4835.0 142.065201 7962.0 143.073502 35304.0 144.080673 572173.0 145.052933 13907.0 145.064606 319601.0 146.059891 52257.0 147.067642 18664.0 147.080551 25375.0 148.075592 1175390.0 149.083511 16428.0 154.064697 39441.0 155.072159 6698.0 156.080521 4958.0 158.095642 5475.0 159.068237 32156.0 160.075684 164847.0 161.082672 33273.0 162.091248 43366.0 167.072983 21391.0 171.091446 60241.0 174.09111 118270.0 180.080521 59589.0 187.111649 9776.0 189.12767 60725.0 191.073074 9579.0 192.080582 17616.0 193.100601 8526.0 202.076874 17017.0 203.087158 13560.0 204.080612 349158.0 205.087967 131003.0 206.095871 71848.0 215.083969 5778.0 216.080353 4769.0 217.088165 663773.0 218.07193 9635.0 218.096054 268841.0 219.104126 328575.0 220.073654 19005.0 220.111832 649181.0 221.119919 6941.0 222.092163 4657.0 228.080917 8820.0 229.089447 18439.0 230.096222 538644.0 231.104019 1113517.0 232.075546 499762.0 232.111832 323163.0 233.082886 94678.0 233.119965 75146.0 234.09082 121385.0 234.12738 1794134.0 235.098434 5835.0 236.106216 6663.0 242.096115 77492.0 243.103958 254372.0 243.722015 4292.0 244.111771 76340.0 245.084778 21042.0 246.091339 127920.0 246.127655 59605.0 247.098785 1434710.0 248.106644 817010.0 249.114685 287988.0 250.122452 18464.0 251.094208 4623.0 258.089447 12640.0 259.098236 33115.0 260.106781 264561.0 261.114349 79922.0 262.122314 3055749.0 263.104156 11908.0 263.130035 665036.0 264.137848 916490.0 265.108978 49122.0 274.122162 279707.0 276.135071 7633.0 291.148712 504987.0 307.168762 198746.0 309.184204 82079.0 324.195465 4894.0 336.295319 5380.0 341.400116 4863.0 342.149078 16502.0 356.163452 33234.0 385.457794 4309.0 424.226379 772803.0 438.241913 1312057.0 450.242554 193689.0 467.268707 900447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119202 PEPMASS=466.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-cyclohexyl-2-[(2-methoxy-5-(1,2,3,4-tetrahydrobeta-carbolinyl)phenyl)methoxy ]benzene, acetic acid CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C31H34N2O2/c1-34-28-16-15-22(30-31-26(17-18-32-30)25-12-5-7-13-27(25)33-31)19-23(28)20-35-29-14-8-6-11-24(29)21-9-3-2-4-10-21/h5-8,11-16,19,21,30,32-33H,2-4,9-10,17-18,20H2,1H3 INCHIAUX=FIQQLJZRRJZKJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119202 SCANS=16767 72.875977 2692.0 93.620781 2751.0 144.080887 60136.0 145.084015 29277.0 169.074295 3591.0 172.0737 3419.0 231.10144 3387.0 243.101608 3388.0 244.911255 3034.0 245.108337 4080.0 246.114517 5803.0 247.096985 4152.0 259.122345 16229.0 260.129242 50120.0 261.137634 223174.0 262.141815 244347.0 275.11734 125337.0 276.12085 157703.0 283.770996 2978.0 289.133301 768941.0 290.137146 1433250.0 290.72287 2971.0 290.78891 3389.0 291.144348 377302.0 292.120453 79893.0 293.123566 128393.0 323.132782 4510.0 352.154938 5762.0 383.174194 5879.0 384.179871 30154.0 390.469788 3128.0 458.632843 2973.0 466.256744 1750344.0 579.602966 3113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119203 PEPMASS=349.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-fluoro-3-phenoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(F)c(Oc3ccccc3)c2)oc2ccccc12 INCHI=InChI=1S/C21H13FO4/c22-16-11-10-13(12-18(16)25-14-6-2-1-3-7-14)21-20(24)19(23)15-8-4-5-9-17(15)26-21/h1-12,24H INCHIAUX=VEMBTCCVVHCOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119203 SCANS=16768 51.02359 4843.0 53.039131 28602.0 53.510941 3340.0 56.96534 4379.0 65.039108 50909.0 71.327782 3684.0 77.03933 3200.0 79.931931 3255.0 92.025719 3618.0 93.033913 5543.0 95.049507 17305.0 96.027229 3337.0 102.046143 3317.0 105.033623 142809.0 111.043953 12470.0 118.637848 3794.0 121.028542 443795.0 123.024292 30051.0 133.028534 91036.0 133.045135 6140.0 136.03215 18540.0 138.031555 4108.0 139.054169 30752.0 151.039291 19696.0 152.062729 4953.0 153.070328 14927.0 154.989471 71757.0 159.060501 76821.0 165.010223 12992.0 167.050049 3224.0 168.057358 3582.0 170.052887 22004.0 171.060211 49190.0 172.068451 20531.0 180.057083 14079.0 181.064865 35078.0 183.060455 33674.0 184.068024 6007.0 186.047195 12634.0 187.055359 97114.0 195.044281 15814.0 196.051941 15550.0 197.059296 3879.0 199.055496 597152.0 200.062042 28860.0 202.0784 3872.0 208.052124 12712.0 209.059326 3667.0 215.05014 239320.0 223.039032 25502.0 223.816391 3622.0 225.035873 3551.0 226.077194 7212.0 227.050339 229452.0 228.058136 364511.0 236.046661 4771.0 237.054642 85930.0 238.042633 42249.0 239.050705 12210.0 243.045166 58421.0 244.052795 12534.0 247.092178 3815.0 251.034256 4863.0 255.045227 1830431.0 256.052948 417273.0 257.075165 4007.0 268.035614 5622.0 271.040344 42732.0 271.070892 5620.0 272.046234 3536.0 273.092834 5864.0 275.08606 76649.0 283.076324 4041.0 284.024597 4075.0 286.07901 5289.0 288.042725 136806.0 290.996735 63041.0 310.470184 3628.0 318.992065 254388.0 329.081696 14016.0 331.075623 4522.0 348.078796 5512.0 349.086884 3295328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119204 PEPMASS=347.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-fluoro-3-phenoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(F)c(Oc3ccccc3)c2)oc2ccccc12 INCHI=InChI=1S/C21H13FO4/c22-16-11-10-13(12-18(16)25-14-6-2-1-3-7-14)21-20(24)19(23)15-8-4-5-9-17(15)26-21/h1-12,24H INCHIAUX=VEMBTCCVVHCOMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119204 SCANS=16769 51.557041 2359.0 51.733582 2165.0 66.318367 2739.0 68.486023 2828.0 80.608429 2471.0 81.95311 3406.0 93.034599 152604.0 94.661293 3041.0 155.111572 2546.0 165.03511 31629.0 177.034927 3665.0 185.04155 19297.0 187.055923 5531.0 195.045242 4941.0 197.040421 9945.0 213.035858 155015.0 214.043549 28232.0 215.05159 111185.0 226.043503 32534.0 227.049805 8211.0 241.030823 90078.0 242.039261 3389.0 243.081345 4755.0 263.088989 2615.0 270.069214 5753.0 271.076111 25332.0 289.065857 3960.0 290.077209 4245.0 291.082397 17284.0 319.077667 30923.0 347.072662 724845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119205 PEPMASS=347.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H18N2O3/c1-13-15(16-7-3-4-8-18(16)23-13)10-11-22-20(24)17-12-14-6-2-5-9-19(14)26-21(17)25/h2-9,12,23H,10-11H2,1H3,(H,22,24) INCHIAUX=DTPLZEGQWLMEFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119205 SCANS=16770 51.6693 3037.0 71.169701 3222.0 73.980881 3820.0 79.253761 3451.0 80.049828 8270.0 91.054352 35800.0 104.32412 3854.0 115.054359 46642.0 116.062729 8164.0 117.057327 70766.0 117.069847 118925.0 118.065041 7876.0 118.698097 4220.0 129.069855 7855.0 130.06517 103808.0 131.073227 18947.0 131.085556 99062.0 132.081085 39325.0 141.069946 75718.0 142.065323 18790.0 143.073044 1876631.0 144.080872 16807.0 145.08429 6017.0 146.096069 4446.0 156.0811 23462.0 157.088562 82178.0 157.584595 4311.0 158.096481 10361780.0 158.61142 5256.0 172.039093 60799.0 190.04921 17561.0 191.033813 148097.0 192.038162 5285.0 212.069046 35977.0 216.066071 52478.0 329.125153 4191.0 330.112396 5130.0 347.137817 397822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119206 PEPMASS=369.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H18N2O3/c1-13-15(16-7-3-4-8-18(16)23-13)10-11-22-20(24)17-12-14-6-2-5-9-19(14)26-21(17)25/h2-9,12,23H,10-11H2,1H3,(H,22,24) INCHIAUX=DTPLZEGQWLMEFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119206 SCANS=16771 79.233147 2740.0 82.426376 3135.0 86.504852 2446.0 91.054268 5605.0 92.057716 2945.0 158.096786 4838.0 196.375671 3007.0 220.516464 2702.0 250.288559 2868.0 267.05304 3182.0 369.120911 2908270.0 370.962585 3123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119207 PEPMASS=379.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lagochiline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19?,20?/m0/s1 INCHIAUX=XYPPDQHBNJURHU-KBXWKRFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119207 SCANS=16772 50.629768 2663.0 60.66502 2802.0 68.168472 2896.0 82.392769 3333.0 89.886818 2771.0 118.953758 2895.0 133.718155 3309.0 207.365555 3341.0 377.345642 4927.0 379.244995 8096587.0 381.159607 4669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119208 PEPMASS=339.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lagochiline CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19?,20?/m0/s1 INCHIAUX=XYPPDQHBNJURHU-KBXWKRFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119208 SCANS=16773 53.03907 24514.0 55.018379 6959.0 55.054691 124009.0 57.033951 4372.0 57.07032 17647.0 62.05291 3057.0 65.03891 5133.0 67.054588 107536.0 69.033798 46530.0 69.070229 113038.0 71.049599 24978.0 79.054466 163513.0 81.033653 12097.0 81.070107 270521.0 83.049362 2085498.0 83.08551 26234.0 85.064789 7297.0 91.054314 98813.0 91.059929 3561.0 93.069923 405535.0 94.784752 3603.0 95.049149 14575.0 95.078682 8045.0 95.085579 245865.0 97.06488 56389.0 97.101303 4844.0 99.080757 3718.0 101.059189 3500.0 104.282494 4435.0 105.069809 156723.0 107.085457 430325.0 109.064774 36243.0 109.101151 179158.0 111.080276 37093.0 113.059357 3277.0 115.05352 3712.0 117.070183 25783.0 118.918678 3001.0 119.085381 136564.0 121.064857 15784.0 121.10112 224403.0 123.080261 24186.0 123.116707 69467.0 125.05983 5062.0 125.096199 16895.0 127.075287 7372.0 129.069809 12880.0 131.085403 64219.0 133.101105 172632.0 135.08049 15759.0 135.116745 121581.0 137.096329 44026.0 137.132568 19948.0 139.111603 22916.0 141.091354 5815.0 142.077682 12095.0 143.085434 30931.0 144.093552 4511.0 145.10112 97146.0 147.116867 103387.0 149.096283 46396.0 149.132446 404713.0 151.112305 28842.0 151.148392 3729.0 153.090637 37649.0 153.12735 3405.0 155.085526 12929.0 155.106445 17274.0 156.093414 6062.0 157.100983 41014.0 157.968018 3968.0 158.108978 6821.0 159.116867 69027.0 161.13269 45007.0 163.111603 29468.0 163.148987 13488.0 165.127167 20875.0 167.106567 290620.0 167.818298 3167.0 169.100983 17613.0 169.122009 24796.0 171.116714 29978.0 173.132294 42001.0 175.112061 4070.0 175.148148 68719.0 177.128082 6848.0 177.163452 32677.0 181.122162 13519.0 182.110107 3125.0 183.116684 20387.0 185.116959 405101.0 185.131622 32106.0 187.147797 46943.0 189.12709 3502.0 189.163498 19732.0 193.158844 6841.0 197.132187 17369.0 199.148544 33244.0 201.164383 16869.0 203.143356 5873.0 203.179581 15672.0 205.159119 31110.0 207.17453 15797.0 211.058563 4038.0 211.148407 12710.0 213.163498 12771.0 215.179886 18315.0 217.158508 6970.0 217.194077 4129.0 221.15274 4584.0 221.19072 4164.0 223.168686 6863.0 225.163177 10796.0 227.178329 21735.0 229.195938 18271.0 233.190826 11971.0 241.195648 20888.0 245.189423 37547.0 255.209503 25405.0 263.201111 25531.0 267.211395 26263.0 273.221283 94299.0 281.211243 53970.0 285.221161 68177.0 291.231476 94489.0 303.231628 95173.0 309.241974 205227.0 315.886658 4535.0 321.241913 54099.0 339.252899 89918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119209 PEPMASS=401.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lagochiline CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19?,20?/m0/s1 INCHIAUX=XYPPDQHBNJURHU-KBXWKRFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119209 SCANS=16774 82.398857 3153.0 92.376007 2805.0 136.205856 2199.0 147.776657 2247.0 187.983521 2582.0 314.874176 4461.0 373.71347 2391.0 382.819519 2934.0 401.254242 16870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119210 PEPMASS=357.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lagochiline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19?,20?/m0/s1 INCHIAUX=XYPPDQHBNJURHU-KBXWKRFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119210 SCANS=16775 53.146969 2742.0 55.054722 23064.0 57.070438 3153.0 61.696781 2234.0 65.451088 2789.0 67.054466 28435.0 69.033813 2861.0 69.070198 30723.0 69.609917 2555.0 71.049683 3903.0 72.785622 2434.0 79.054466 30991.0 81.070183 68105.0 82.387207 2672.0 83.049423 79315.0 83.085838 12584.0 85.065147 2429.0 87.591026 2645.0 90.976517 3647.0 91.054192 27467.0 93.069962 69121.0 95.085587 81172.0 97.06472 28800.0 97.101303 3369.0 99.080368 3881.0 105.069878 76629.0 107.085419 88444.0 109.064484 2631.0 109.101089 39334.0 110.676064 2439.0 111.080269 13724.0 114.130661 2671.0 115.075157 3512.0 117.069794 15059.0 119.08548 63037.0 121.101067 61227.0 123.080269 9512.0 123.116592 17807.0 123.977753 2749.0 125.096153 5609.0 129.069748 13725.0 130.07814 2559.0 131.085617 43583.0 133.101089 47679.0 135.11673 27785.0 136.197952 2706.0 137.095993 5919.0 139.111267 2910.0 142.07753 5548.0 143.085526 33350.0 144.093338 3204.0 145.101196 84081.0 147.116669 41539.0 149.095566 4401.0 149.132629 43070.0 151.112091 5565.0 153.091171 2883.0 153.296631 2417.0 155.085587 5218.0 155.105423 3572.0 156.093201 10872.0 157.10112 48441.0 158.108444 3040.0 159.116943 58769.0 161.132462 29535.0 163.111023 5500.0 163.148132 5540.0 165.127533 3542.0 167.106552 12530.0 169.100952 12843.0 170.108627 4570.0 171.116882 37193.0 173.132416 34147.0 175.111816 4451.0 175.148651 33375.0 177.127029 5108.0 177.163315 12929.0 183.116501 12316.0 185.118164 23530.0 185.132965 31677.0 187.148468 22813.0 189.163559 18114.0 197.132202 12900.0 199.14798 28046.0 201.126846 4062.0 201.163208 12310.0 203.143448 3920.0 205.158325 14581.0 207.174088 22261.0 211.147095 10046.0 213.164001 5678.0 215.144318 3170.0 215.179184 4209.0 223.168808 12828.0 225.163391 9415.0 227.17865 15343.0 229.195251 5537.0 239.178833 6042.0 241.195053 6087.0 245.190338 38596.0 255.210144 43250.0 267.211761 19744.0 273.221222 81463.0 281.209839 3258.0 285.221161 67938.0 291.23233 31264.0 299.412628 3058.0 303.194427 4180.0 303.231476 77337.0 309.241425 23019.0 321.24173 48490.0 339.252838 16637.0 357.257935 3047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119211 PEPMASS=391.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lagochiline CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14?,15?,16?,17-,18-,19?,20?/m0/s1 INCHIAUX=XYPPDQHBNJURHU-KBXWKRFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119211 SCANS=16776 66.742996 3064.0 73.952347 2885.0 81.984047 2095.0 82.834763 2109.0 104.287033 2569.0 115.441437 2126.0 177.177216 2211.0 254.9077 10884.0 276.888947 5310.0 286.818359 3041.0 294.368896 2627.0 344.876038 5493.0 391.224396 3238.0 497.97348 2477.0 590.110779 2401.0 591.531372 2367.0 673.088257 2552.0 708.869873 2832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119212 PEPMASS=345.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[(4-methoxyphenyl)sulfonyl][2-(2-methylindol-3-yl)ethyl]amine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O3S/c1-13-16(17-5-3-4-6-18(17)20-13)11-12-19-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,19-20H,11-12H2,1-2H3 INCHIAUX=KWYFXNWJEHLKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119212 SCANS=16777 53.78146 3104.0 55.54541 2923.0 57.744881 3266.0 84.895737 3415.0 91.054222 23249.0 97.363632 3162.0 104.281273 5336.0 115.054337 28560.0 116.062714 5500.0 117.057381 52701.0 117.069923 71488.0 129.070068 6103.0 130.065353 78909.0 131.073318 15900.0 131.085693 72928.0 132.080444 5826.0 135.055038 3345.0 141.070053 58353.0 142.06546 12715.0 143.073105 1417305.0 144.081009 114191.0 145.085281 68876.0 146.096207 5524.0 156.081009 11702.0 157.088608 45111.0 157.580261 13342.0 158.096588 8110338.0 158.614548 6090.0 185.383148 3503.0 193.905518 3570.0 345.127258 40588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119213 PEPMASS=343.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[(4-methoxyphenyl)sulfonyl][2-(2-methylindol-3-yl)ethyl]amine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O3S/c1-13-16(17-5-3-4-6-18(17)20-13)11-12-19-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,19-20H,11-12H2,1-2H3 INCHIAUX=KWYFXNWJEHLKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119213 SCANS=16778 52.17889 2813.0 63.96209 53177.0 68.995453 19172.0 73.957069 3009.0 77.965492 6500.0 78.973389 3173.0 79.220467 2684.0 79.957169 7149.0 79.980713 11016.0 92.995819 16821.0 93.913383 3236.0 102.368233 3551.0 104.289238 3461.0 107.037758 1155778.0 108.021652 5179.0 112.984688 3098.0 118.992844 16708.0 131.143082 2739.0 142.992569 21657.0 146.987762 3102.0 170.999619 1313947.0 180.98938 11555.0 184.00885 2884.0 186.023132 3064264.0 192.989746 29795.0 216.988602 3130.0 228.989426 3224.0 292.981232 5221.0 342.980042 172120.0 343.112152 389086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119214 PEPMASS=367.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[(4-methoxyphenyl)sulfonyl][2-(2-methylindol-3-yl)ethyl]amine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O3S/c1-13-16(17-5-3-4-6-18(17)20-13)11-12-19-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,19-20H,11-12H2,1-2H3 INCHIAUX=KWYFXNWJEHLKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119214 SCANS=16779 73.947411 2557.0 88.912277 2716.0 96.189987 2732.0 108.202309 2808.0 119.404968 2720.0 158.096542 24262.0 167.970886 2673.0 210.020187 10969.0 227.010468 3088.0 367.108765 3307608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119215 PEPMASS=389.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[(4-methoxyphenyl)sulfonyl][2-(2-methylindol-3-yl)ethyl]amine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O3S/c1-13-16(17-5-3-4-6-18(17)20-13)11-12-19-24(21,22)15-9-7-14(23-2)8-10-15/h3-10,19-20H,11-12H2,1-2H3 INCHIAUX=KWYFXNWJEHLKDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119215 SCANS=16780 58.432491 2474.0 62.90065 2710.0 63.961811 11908.0 68.995338 4319.0 73.956543 2796.0 77.964928 3762.0 92.995537 4317.0 107.037643 271886.0 126.453209 2276.0 146.958832 2860.0 170.999283 444106.0 186.022858 1189791.0 254.986496 4692.0 304.982788 33246.0 324.988403 10384.0 343.112061 585615.0 388.986816 5599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119216 PEPMASS=380.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=C6-ceramide CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCC INCHI=InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 INCHIAUX=NPRJSFWNFTXXQC-QFWQFVLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119216 SCANS=16781 53.00267 6516.0 53.039051 14539.0 55.05162 4606.0 55.05471 157536.0 56.04995 493894.0 57.034031 4930.0 57.070351 202801.0 58.029179 8797.0 58.065578 3686.0 60.044861 138606.0 60.533199 3397.0 65.039047 58568.0 67.042068 100211.0 67.054626 525445.0 68.049767 36051.0 69.033897 4071.0 69.070251 300169.0 70.065529 127286.0 71.049591 4967.0 71.085876 236844.0 72.044807 7690.0 74.060333 18183.0 79.054489 498354.0 80.049713 72735.0 81.057632 162624.0 81.064537 7610.0 81.070122 409277.0 82.065376 2565630.0 82.390244 3510.0 83.049309 28333.0 83.085732 181170.0 84.080856 28227.0 85.101349 33136.0 86.060143 22988.0 88.075607 6779.0 91.054329 84265.0 92.369339 4032.0 93.07 392629.0 94.065224 47960.0 95.049362 8168.0 95.073196 148925.0 95.085548 300326.0 96.080841 552147.0 97.064919 8617.0 97.101158 83048.0 99.080299 35016.0 104.277878 4234.0 105.069977 15881.0 107.08548 157372.0 107.093643 5551.0 108.080719 22649.0 109.088661 33163.0 109.101089 96240.0 110.096451 68603.0 111.116737 16711.0 116.106857 151746.0 121.10112 101006.0 123.116333 26662.0 124.111771 6139.0 135.117081 53640.0 140.107147 8832.0 149.132492 16556.0 151.148178 4371.0 158.117538 8238.0 174.909302 3452.0 184.207047 6755.0 198.22226 6871.0 211.205139 23096.0 236.238342 5693.0 247.241776 36140.0 252.26825 523706.0 262.251862 25187.0 264.268219 6631643.0 265.251526 7981.0 282.278748 553548.0 323.109955 3385.0 350.293243 7048.0 350.340637 156028.0 362.340729 163083.0 380.351715 585893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119217 PEPMASS=420.345 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=C6-ceramide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCC INCHI=InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 INCHIAUX=NPRJSFWNFTXXQC-QFWQFVLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119217 SCANS=16782 74.632591 2261.0 88.654747 2585.0 89.161682 2477.0 104.284447 3689.0 126.343117 2543.0 160.493912 2605.0 213.485168 3402.0 278.596588 2395.0 339.169098 2968.0 420.344421 1562044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119218 PEPMASS=442.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=C6-ceramide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCC INCHI=InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 INCHIAUX=NPRJSFWNFTXXQC-QFWQFVLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119218 SCANS=16783 68.60466 2162.0 92.388283 2331.0 105.239067 2331.0 109.429977 2490.0 136.222244 2402.0 156.10289 2304.0 201.022476 2242.0 396.346954 12764.0 658.498535 2539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119219 PEPMASS=432.325 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=C6-ceramide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC=CC(O)C(CO)N=C(O)CCCCC INCHI=InChI=1S/C24H47NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-19-23(27)22(21-26)25-24(28)20-17-6-4-2/h18-19,22-23,26-27H,3-17,20-21H2,1-2H3,(H,25,28)/b19-18+/t22-,23+/m0/s1 INCHIAUX=NPRJSFWNFTXXQC-QFWQFVLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119219 SCANS=16784 50.79475 2329.0 60.00713 2473.0 60.64653 2427.0 66.743988 2733.0 76.394974 2174.0 81.205887 2184.0 121.012222 2194.0 212.129959 2446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119220 PEPMASS=336.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2CCCCC2C(=O)O)cc1OC INCHI=InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=YWDCGKQJXZBZGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119220 SCANS=16785 53.03891 5017.0 58.30407 2556.0 61.693272 2583.0 73.953468 2705.0 79.054451 61332.0 81.070084 254821.0 82.396767 2988.0 91.053932 14680.0 103.054192 43239.0 104.061707 4619.0 104.28521 3586.0 105.069763 169069.0 107.049004 22177.0 109.064796 33720.0 118.041397 28413.0 119.048523 6242.0 120.0569 28232.0 121.064659 32481.0 122.072304 16529.0 127.075287 12105.0 131.048996 4098.0 133.064667 142890.0 134.072403 104238.0 135.043716 53103.0 135.080292 64683.0 137.059479 3661.0 137.095795 4643.0 138.067474 64946.0 139.465759 2738.0 149.059738 6571.0 150.067368 680251.0 152.106308 4549.0 154.085846 3845.0 155.069946 24617.0 165.090866 1737002.0 176.070862 3887.0 180.102249 22311.0 182.117157 117818.0 208.095245 4350.0 209.034332 2966.0 268.452515 2780.0 286.143066 57405.0 318.169189 825204.0 336.180237 72153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119221 PEPMASS=334.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2CCCCC2C(=O)O)cc1OC INCHI=InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=YWDCGKQJXZBZGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119221 SCANS=16786 51.428261 3042.0 52.782749 2714.0 61.98793 7154.0 73.961357 3553.0 76.598106 3244.0 93.034416 4642.0 98.024689 16119.0 106.066261 27324.0 109.065979 24397.0 118.667992 3874.0 121.029617 271333.0 122.024918 12681.0 123.008987 188325.0 123.032494 38124.0 124.076912 1211835.0 125.060516 3929.0 126.09243 35868.0 127.156357 2876.0 130.093246 4096.0 134.06134 398785.0 135.045013 4606.0 136.053116 660289.0 138.032471 98347.0 149.06076 13473.0 150.056229 11854.0 152.071884 1349973.0 166.087784 13370.0 168.042938 451529.0 197.070099 4751.0 217.573456 3369.0 268.099487 3855.0 272.09256 4318.0 287.116119 27593.0 288.160889 152317.0 290.177399 12067.0 302.141815 6235.0 315.732971 3551.0 316.155579 1819325.0 334.16629 1177498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119222 PEPMASS=358.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2CCCCC2C(=O)O)cc1OC INCHI=InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=YWDCGKQJXZBZGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119222 SCANS=16787 51.473671 2524.0 53.433392 2422.0 67.894417 2254.0 74.202827 2333.0 76.614632 3502.0 92.046837 2319.0 92.374107 2394.0 93.830688 2470.0 118.652527 3488.0 136.2117 2416.0 160.043259 2954.0 160.059113 2273.0 177.052032 41113.0 197.895203 2727.0 204.099289 1296081.0 222.109879 13519.0 238.441925 2549.0 245.125504 17787.0 358.161682 740344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119223 PEPMASS=669.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}cyclohexanecarboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)C2CCCCC2C(=O)O)cc1OC INCHI=InChI=1S/C18H25NO5/c1-23-15-8-7-12(11-16(15)24-2)9-10-19-17(20)13-5-3-4-6-14(13)18(21)22/h7-8,11,13-14H,3-6,9-10H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=YWDCGKQJXZBZGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119223 SCANS=16788 109.06675 2974.0 118.665741 3717.0 121.029694 18334.0 123.009102 18092.0 124.076721 136832.0 126.092857 3774.0 134.061081 33619.0 134.070419 2640.0 134.452118 2880.0 136.052856 57457.0 138.03241 6744.0 152.071762 174770.0 168.043137 36664.0 239.942795 3118.0 248.729324 3073.0 283.388489 2823.0 288.160309 27051.0 297.056488 3281.0 300.23349 3126.0 316.155182 101927.0 334.166199 317644.0 658.822876 4060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119224 PEPMASS=466.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-ethoxyphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chro men-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H22F3NO6/c1-2-31-17-5-3-4-6-18(17)32-21-19(29)14-7-8-16(28)15(13-27-9-11-30-12-10-27)20(14)33-22(21)23(24,25)26/h3-8,28H,2,9-13H2,1H3 INCHIAUX=VGAYRQZKEXRRFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119224 SCANS=16789 53.039089 6660.0 54.30756 3128.0 55.018291 8515.0 58.065609 13561.0 61.57008 3671.0 65.038979 107455.0 66.046722 5961.0 68.049843 15575.0 70.065453 445733.0 71.012772 3096.0 77.038879 14415.0 78.046356 3883.0 79.05455 5646.0 81.033653 7824.0 82.400352 6254.0 83.013046 5461.0 86.060211 69659.0 88.075813 3365105.0 90.998947 19858.0 91.054314 83799.0 92.025047 3268.0 93.033623 45028.0 93.069908 7254.0 94.041344 46749.0 95.049057 7356.0 102.046158 5213.0 103.054077 29087.0 105.033417 29510.0 105.069618 16257.0 107.048866 21413.0 109.028313 177224.0 110.036339 36594.0 111.04406 40879.0 115.054192 6060.0 117.014671 28565.0 117.069839 15745.0 118.041618 6616.0 119.049057 15551.0 120.056717 19194.0 121.028252 257817.0 121.064888 18162.0 123.043663 7036.0 128.062393 13113.0 130.041 4330.0 131.012787 50190.0 131.049103 33765.0 132.056793 16224.0 133.028229 64677.0 133.045059 3719.0 133.064575 17288.0 134.035538 6796.0 135.044495 19270.0 137.021576 16370.0 139.019135 14472.0 141.947601 3651.0 144.05719 7882.0 145.02832 25998.0 145.064407 63909.0 146.036224 14606.0 146.051743 12271.0 146.072327 8289.0 147.043869 217407.0 147.059631 16607.0 148.051544 37609.0 149.023209 305536.0 149.059998 18305.0 150.030777 71714.0 151.038315 14611.0 153.06987 8729.0 155.048477 5060.0 157.064789 4562.0 159.043488 70725.0 159.056213 7295.0 160.052017 14463.0 161.023056 8678.0 161.059525 43657.0 165.036469 4970.0 165.051071 19869.0 167.033585 429649.0 167.375641 3355.0 168.041031 7930.0 169.065094 5664.0 171.043472 6171.0 172.051361 5800.0 173.022903 15597.0 173.041763 5251.0 173.059616 61190.0 174.031021 7400.0 174.050278 5384.0 174.067123 41892.0 175.038681 22842.0 175.055252 17254.0 177.051559 15299.0 178.687363 4003.0 181.064468 15680.0 183.024826 17804.0 183.042999 3961.0 183.06041 5011.0 185.058792 6232.0 186.029602 16317.0 187.037247 19800.0 190.661285 3505.0 191.033463 19498.0 193.028931 3963.0 193.045547 27040.0 194.053619 14997.0 195.025101 22611.0 195.060837 7238.0 197.058929 29632.0 198.067184 19615.0 199.036835 8526.0 199.05574 6035.0 200.046478 7996.0 201.035126 4718.0 201.053925 107019.0 202.022614 5184.0 202.042236 7999.0 202.061157 40772.0 203.031418 19336.0 203.0495 13065.0 205.046753 20336.0 207.026749 3856.0 209.040054 7577.0 209.059921 21535.0 210.067001 4532.0 211.018875 6600.0 211.038635 5080.0 213.051788 27309.0 214.023346 35076.0 214.059799 5342.0 215.031479 35822.0 216.038544 4220.0 217.009872 7105.0 217.048538 26651.0 219.064285 5529.0 220.646622 3907.0 221.040009 35096.0 221.060837 7131.0 222.048706 42130.0 223.018555 30708.0 223.057175 14181.0 225.053452 34882.0 226.062622 15163.0 227.029724 6118.0 227.051422 5557.0 229.009384 4483.0 229.046677 91850.0 229.071548 3998.0 230.016693 7040.0 231.025925 14809.0 231.04776 4216.0 233.039978 5278.0 235.019531 4366.0 237.054596 21703.0 238.06218 5979.0 239.071045 6464.0 241.046707 166318.0 242.018661 18858.0 242.054825 69668.0 243.025314 49905.0 243.062439 20098.0 247.054916 6551.0 247.839249 3626.0 249.034821 146166.0 250.042984 200040.0 251.050903 23755.0 253.048447 64208.0 254.06012 30641.0 255.045486 7674.0 259.022095 14671.0 263.069794 5504.0 267.064789 8752.0 269.040619 80608.0 270.049164 106499.0 271.056854 53904.0 275.050354 19399.0 281.043457 14435.0 281.080048 4329.0 282.052246 118548.0 284.046082 4727.0 292.074097 4616.0 295.058258 7771.0 303.045593 17977.0 305.041656 68945.0 306.049164 47422.0 307.055908 33649.0 310.082794 41492.0 311.033966 6972.0 318.048615 36007.0 331.041046 14411.0 333.034821 6441.0 334.044006 150940.0 334.086853 6363.0 335.051819 90952.0 351.046448 16601.0 379.077759 847146.0 381.094513 6886.0 420.10318 16230.0 466.14621 2150767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119225 PEPMASS=464.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-ethoxyphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chro men-4-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H22F3NO6/c1-2-31-17-5-3-4-6-18(17)32-21-19(29)14-7-8-16(28)15(13-27-9-11-30-12-10-27)20(14)33-22(21)23(24,25)26/h3-8,28H,2,9-13H2,1H3 INCHIAUX=VGAYRQZKEXRRFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119225 SCANS=16790 68.204193 2152.0 73.368378 2740.0 92.995667 27984.0 98.601173 2663.0 104.298767 3804.0 105.034363 6376.0 108.021744 14165.0 108.990791 2789.0 109.029579 2928.0 121.029701 33178.0 132.045486 5226.0 149.024246 3529.0 153.946503 2922.0 163.020172 10584.0 165.018616 13525.0 181.010925 5507.0 181.849289 3298.0 185.021988 3049.0 190.087051 6156.0 193.0112 4628.0 194.018417 2994.0 201.017197 10971.0 204.369431 2582.0 209.006058 40055.0 213.016968 49320.0 223.039917 4701.0 229.012009 81935.0 234.077835 35914.0 241.011917 53811.0 242.019745 6288.0 248.275238 2517.0 251.057892 2756.0 252.088272 3972.0 255.38974 3060.0 257.006866 46820.0 274.01001 3970.0 280.038879 3931.0 281.04657 10821.0 312.030029 4324.0 366.097626 23266.0 377.06311 5227.0 410.062256 11534.0 464.132874 374464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119226 PEPMASS=488.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-ethoxyphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chro men-4-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc2c1=O INCHI=InChI=1S/C23H22F3NO6/c1-2-31-17-5-3-4-6-18(17)32-21-19(29)14-7-8-16(28)15(13-27-9-11-30-12-10-27)20(14)33-22(21)23(24,25)26/h3-8,28H,2,9-13H2,1H3 INCHIAUX=VGAYRQZKEXRRFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119226 SCANS=16791 58.21315 2438.0 66.735558 3116.0 108.594017 2880.0 131.26825 2979.0 153.717346 2635.0 212.986115 2764.0 401.059753 1880831.0 442.087067 19971.0 488.127686 19688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119227 PEPMASS=343.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(3-chloro-4-cyanophenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2ccc(C#N)c(Cl)c2)cc1OCC INCHI=InChI=1S/C18H17ClN2O3/c1-3-23-16-8-6-12(9-17(16)24-4-2)18(22)21-14-7-5-13(11-20)15(19)10-14/h5-10H,3-4H2,1-2H3,(H,21,22) INCHIAUX=NRLOPQFPDTZMFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119227 SCANS=16792 51.112061 2931.0 67.018547 33648.0 68.994324 4994.0 68.997612 18073.0 69.034203 109407.0 71.545387 2665.0 76.018646 5749.0 77.627647 3209.0 79.018623 22440.0 81.034172 30213.0 82.435913 3504.0 84.858543 3043.0 85.028976 5413.0 92.425072 2724.0 92.995491 23680.0 93.034554 27870.0 95.007446 3201.0 95.013641 80240.0 97.023354 3252.0 97.029251 53327.0 104.013939 38482.0 105.021889 434670.0 107.013763 240033.0 107.021767 6553.0 108.021011 12693.0 109.028831 13247.0 115.029701 18733.0 118.707077 3787.0 118.992218 6837.0 121.029404 61073.0 123.008141 17865.0 125.023819 20284.0 130.991806 3459.0 135.044678 16856.0 135.995682 185881.0 141.009186 12415.0 142.992203 30428.0 149.011322 4474.0 149.999069 4105.0 151.006577 350292.0 151.990433 24291.0 156.920486 5015.0 176.98587 184980.0 177.045639 5206.0 179.985901 6812.0 180.989014 25978.0 192.044983 20210.0 192.988419 23616.0 193.040421 3669.0 206.896133 10099.0 208.752396 17531.0 213.021973 26211.0 220.040482 6223.0 227.997375 6010.0 228.021835 107404.0 229.017822 12204.0 231.031464 3046.0 235.050919 41718.0 240.009811 6509.0 241.017303 51048.0 243.007324 4537.0 243.032593 6626.0 254.002304 4520.0 256.015015 5225.0 257.011932 34029.0 263.045502 11568.0 269.012146 100579.0 270.031738 6106.0 271.027924 126813.0 274.881866 3465.0 275.046844 3719.0 277.06131 11967.0 283.999298 16602.0 285.006989 935680.0 286.014923 30858.0 294.029694 4401.0 297.0065 31284.0 297.043793 23446.0 298.016418 3558.0 299.02243 973521.0 313.038208 173825.0 314.046021 213788.0 342.983978 192516.0 343.085083 2473423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119228 PEPMASS=345.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(3-chloro-4-cyanophenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2ccc(C#N)c(Cl)c2)cc1OCC INCHI=InChI=1S/C18H17ClN2O3/c1-3-23-16-8-6-12(9-17(16)24-4-2)18(22)21-14-7-5-13(11-20)15(19)10-14/h5-10H,3-4H2,1-2H3,(H,21,22) INCHIAUX=NRLOPQFPDTZMFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119228 SCANS=16793 53.03896 7547.0 55.018391 3721.0 65.035027 6929.0 65.038948 214484.0 66.074257 3262.0 68.997437 23165.0 71.013077 57777.0 81.033684 71211.0 87.465508 3657.0 91.05426 61079.0 93.033508 248780.0 93.069862 94785.0 95.04921 7769.0 98.83725 3342.0 103.054123 31956.0 104.332878 4070.0 107.012642 7370.0 109.028389 49157.0 109.064331 4065.0 110.036186 18717.0 111.043938 1455753.0 113.023277 7543.0 116.036621 3860.0 121.040024 4000.0 121.064682 150275.0 123.994667 48321.0 125.023827 3548.0 127.038918 52849.0 134.05986 40384.0 137.023254 2398731.0 137.033936 142630.0 139.075165 763838.0 151.005554 252157.0 154.54483 3224.0 155.070023 5110.0 162.978821 3016.0 164.00116 15941.0 165.054428 2057925.0 167.1064 438991.0 169.015503 17079.0 179.000244 77697.0 181.129318 3184.0 192.032104 26037.0 193.085648 1594949.0 345.099182 1296992.0 345.197083 4795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119229 PEPMASS=379.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(3-chloro-4-cyanophenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2ccc(C#N)c(Cl)c2)cc1OCC INCHI=InChI=1S/C18H17ClN2O3/c1-3-23-16-8-6-12(9-17(16)24-4-2)18(22)21-14-7-5-13(11-20)15(19)10-14/h5-10H,3-4H2,1-2H3,(H,21,22) INCHIAUX=NRLOPQFPDTZMFV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119229 SCANS=16794 61.786011 2309.0 66.778427 2869.0 67.018402 2859.0 68.995377 4007.0 69.034012 9607.0 72.170776 2476.0 76.991127 2796.0 83.628212 2448.0 92.426407 3498.0 92.995377 3184.0 95.013672 3941.0 100.079453 2700.0 104.342751 2841.0 105.021851 39244.0 107.013763 27298.0 108.764847 2586.0 118.966026 24382.0 121.029167 3894.0 127.835068 2749.0 130.992249 4070.0 135.995407 18402.0 146.961121 170911.0 151.006546 23109.0 174.956055 189897.0 176.985657 17749.0 192.988922 3205.0 209.969589 3902.0 209.990219 6123.0 228.021561 4715.0 228.989258 3705.0 235.051743 3999.0 241.018753 8863.0 242.943069 48607.0 242.985489 5281.0 268.293701 3173.0 269.012604 13934.0 271.027649 26605.0 285.007111 261179.0 286.014893 10440.0 290.985779 3790.0 292.983612 30682.0 294.984253 2959.0 299.022522 240157.0 309.985718 3360.0 313.038635 47459.0 314.046021 14920.0 330.979462 4373.0 343.085205 564508.0 358.973389 18832.0 378.980103 67619.0 387.627747 2784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119230 PEPMASS=384.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxan-6-yl 4-amino-2-[(4-methoxyphenyl)amino](1,3-thiaz ol-5-yl) ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-24-13-5-3-12(4-6-13)21-19-22-18(20)17(27-19)16(23)11-2-7-14-15(10-11)26-9-8-25-14/h2-7,10H,8-9,20H2,1H3,(H,21,22) INCHIAUX=HTSYHYQFATXWMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119230 SCANS=16795 53.002621 6750.0 55.05463 8775.0 59.990669 317281.0 65.038841 8577.0 66.730026 4086.0 67.018013 23997.0 68.997467 93526.0 69.033798 79828.0 69.974907 4469.0 71.013123 7153.0 71.99054 572386.0 72.998413 6472.0 73.054131 3989.0 78.046356 4849.0 79.018097 15148.0 79.054459 205645.0 82.381409 4361.0 82.410591 4150.0 83.04966 5162.0 87.001251 296009.0 91.054466 4303.0 92.025673 8589.0 92.360939 7003.0 95.012863 61093.0 95.048767 13149.0 99.984413 5761.0 105.011642 9592.0 105.044243 5122.0 107.012642 479161.0 108.044678 4846.0 108.056839 59671.0 109.064583 25534.0 113.023102 61091.0 114.995934 640302.0 119.036369 66770.0 122.059883 267269.0 123.067612 8181.0 124.075722 20238.0 125.022842 9738.0 125.059357 18876.0 134.059875 1319328.0 135.044037 19216.0 135.05513 35197.0 136.051758 17760.0 136.186325 5841.0 137.005814 4305.0 137.02301 4218.0 137.059586 6095.0 139.038788 16200.0 140.028687 44321.0 146.060028 17257.0 147.055237 6152.0 148.062805 87641.0 149.07077 1457260.0 150.000885 23306.0 151.038422 7670.0 152.017059 8178.0 153.054276 186883.0 160.052292 7372.0 161.070755 5318.0 162.000763 4192.0 162.041595 5962.0 162.054642 46620.0 162.078506 22698.0 163.038422 5269410.0 164.070831 14931.0 165.024078 57460.0 166.018539 9360.0 166.032516 24597.0 167.015488 94811.0 167.029297 6303.0 175.062698 199211.0 176.082184 29973.0 177.995453 39408.0 178.031906 777920.0 179.015793 154869.0 180.011154 6368.0 181.031326 25260.0 187.074112 23297.0 189.064743 6475.0 191.016022 28407.0 192.025528 7306.0 193.044632 38454.0 195.02121 48550.0 196.68045 3986.0 203.0271 8117.0 205.030212 52817.0 205.990646 26115.0 206.026596 168055.0 207.010864 206474.0 209.02623 46606.0 216.011063 7033.0 220.01535 22628.0 220.053528 850019.0 221.037964 4794.0 223.016602 30992.0 233.02533 46690.0 234.021439 800695.0 236.036621 18114.0 248.048309 1985093.0 251.047791 116754.0 295.041443 14689.0 310.063232 19606.0 328.074677 4740.0 369.075958 7823.0 384.100403 7452533.0 386.059662 6543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119231 PEPMASS=382.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxan-6-yl 4-amino-2-[(4-methoxyphenyl)amino](1,3-thiaz ol-5-yl) ketone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-24-13-5-3-12(4-6-13)21-19-22-18(20)17(27-19)16(23)11-2-7-14-15(10-11)26-9-8-25-14/h2-7,10H,8-9,20H2,1H3,(H,21,22) INCHIAUX=HTSYHYQFATXWMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119231 SCANS=16796 57.9753 4075.0 60.535728 3295.0 65.99807 12530.0 66.207771 3188.0 72.887177 2723.0 75.83255 2485.0 96.161636 2474.0 118.029701 5221.0 132.032837 1532972.0 133.041031 4290.0 134.006866 5002.0 134.990585 9613.0 135.046127 2754.0 138.986038 10838.0 146.024765 2983.0 150.985565 11475.0 158.035889 4827.0 162.001648 30886.0 174.020676 2620.0 180.996643 17323.0 184.172852 2839.0 195.012146 15206.0 205.99202 14832.0 207.013016 6088.0 231.995972 4732.0 233.01619 19747.0 234.023056 57978.0 243.472809 2385.0 245.999146 9710.0 267.047852 14563.0 292.434509 2534.0 295.041534 6523.0 311.036713 4223.0 311.800598 2770.0 339.032501 34460.0 367.023743 6487.0 367.063293 340172.0 382.087036 1000967.0 396.709564 2703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119232 PEPMASS=406.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[3,4-e]1,4-dioxan-6-yl 4-amino-2-[(4-methoxyphenyl)amino](1,3-thiaz ol-5-yl) ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=c2[nH]c(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-24-13-5-3-12(4-6-13)21-19-22-18(20)17(27-19)16(23)11-2-7-14-15(10-11)26-9-8-25-14/h2-7,10H,8-9,20H2,1H3,(H,21,22) INCHIAUX=HTSYHYQFATXWMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119232 SCANS=16797 96.143402 2564.0 104.270737 2729.0 106.686668 2522.0 109.878822 2448.0 118.643349 2489.0 132.319336 2481.0 165.725891 2394.0 215.169388 2322.0 406.08252 511496.0 424.091858 3994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119233 PEPMASS=288.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(ethoxycarbonyl)carbonylamino]benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(=O)Nc1ccccc1C(=O)OCC INCHI=InChI=1S/C13H15NO5/c1-3-18-12(16)9-7-5-6-8-10(9)14-11(15)13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,14,15) INCHIAUX=MCGVHZPGPJVACJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119233 SCANS=16798 70.117706 2436.0 70.247559 2565.0 118.637131 2626.0 133.932358 2303.0 148.599625 2545.0 181.151016 2243.0 260.052643 4496.0 288.083527 1133008.0 306.094116 4481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119234 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(ethoxycarbonyl)carbonylamino]benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(=O)Nc1ccccc1C(=O)OCC INCHI=InChI=1S/C13H15NO5/c1-3-18-12(16)9-7-5-6-8-10(9)14-11(15)13(17)19-4-2/h5-8H,3-4H2,1-2H3,(H,14,15) INCHIAUX=MCGVHZPGPJVACJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119234 SCANS=16799 50.015911 3042.0 53.03904 42740.0 54.984581 2682.0 56.965221 217799.0 59.27879 2571.0 60.534012 2845.0 65.038933 6223.0 71.952103 3090.0 73.949059 3463.0 78.034042 4873.0 81.033661 6579.0 82.393356 3433.0 90.033867 50093.0 92.049507 167212.0 92.372993 2772.0 95.049042 16374.0 103.054222 5487.0 104.049347 4328.0 104.280579 3553.0 105.044533 2774.0 115.053581 2834.0 117.056709 3124.0 120.044243 389185.0 121.028343 18491.0 125.345329 2948.0 130.028656 101104.0 130.064941 338572.0 131.068466 22882.0 132.080582 140496.0 133.083969 17714.0 136.022797 21435.0 136.204269 3785.0 143.030258 4901.0 145.028503 23406.0 146.023483 1179925.0 147.530258 9115.0 148.039062 776052.0 158.059753 35874.0 164.033752 25993.0 170.060013 10080.0 174.022568 14081.0 176.070892 4726.0 184.075348 80114.0 185.077667 12753.0 192.028931 230266.0 192.554092 15034.0 195.055679 10381.0 201.559723 27165.0 202.061707 3223.0 204.03244 3833.0 204.062805 13441.0 204.563705 4225.0 206.048477 3749.0 210.564651 91612.0 211.065887 29834.0 213.06749 48317.0 213.569366 17623.0 219.570862 11525.0 220.060028 1107195.0 222.072861 100626.0 222.574539 44208.0 223.07605 4062.0 224.57515 27663.0 225.077759 6759.0 231.077988 4596.0 233.581314 31052.0 234.081497 17073.0 237.257034 2918.0 245.08815 6760.0 245.586899 3250.0 271.037842 31491.0 272.042358 4722.0 273.05365 10588.0 289.04892 13036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119235 PEPMASS=352.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-propoxyphenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C21H21NO4/c1-2-13-25-17-9-7-16(8-10-17)22-12-11-19(23)18-14-15-5-3-4-6-20(15)26-21(18)24/h3-10,14,22H,2,11-13H2,1H3 INCHIAUX=ACCFPOJSWWQBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119235 SCANS=16800 53.03907 4106.0 65.038971 17500.0 67.054573 7386.0 84.513588 3028.0 92.049629 4554.0 93.033363 4285.0 94.041344 178824.0 94.065277 29037.0 95.049232 68524.0 104.049606 6159.0 104.297409 3206.0 109.052116 13290.0 111.044052 4710.0 115.7071 3637.0 120.044456 3939.0 120.878616 5308.0 121.05217 11920.0 122.059891 3464531.0 123.063789 29852.0 128.061478 3488.0 146.060028 12940.0 157.027786 2978.0 164.106796 4783526.0 165.110565 39276.0 170.060028 5228.0 171.043777 25241.0 173.023071 3505.0 173.059189 18327.0 183.043808 4278.0 189.054367 53294.0 191.033478 126495.0 191.942825 3579.0 192.036285 4535.0 201.054108 97916.0 201.073792 5477.0 202.0578 13001.0 222.375854 4032.0 334.143402 65901.0 352.148987 89658.0 353.02475 3435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119236 PEPMASS=374.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{3-[(4-propoxyphenyl)amino]propanoyl}chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C21H21NO4/c1-2-13-25-17-9-7-16(8-10-17)22-12-11-19(23)18-14-15-5-3-4-6-20(15)26-21(18)24/h3-10,14,22H,2,11-13H2,1H3 INCHIAUX=ACCFPOJSWWQBIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119236 SCANS=16801 51.50507 2681.0 53.834129 2690.0 60.53949 2977.0 73.955002 4375.0 92.378967 2853.0 104.286903 2831.0 112.045883 3337.0 112.798813 2905.0 122.059723 24284.0 126.873466 2949.0 158.964157 2920.0 164.106323 15631.0 171.621857 3240.0 172.075058 6509.0 186.087494 4958.0 197.020615 124720.0 211.036255 2592724.0 223.035812 29806.0 229.047333 13036.0 238.047165 3530.0 252.063339 44862.0 268.093597 17142.0 274.822479 2753.0 369.486237 3129.0 374.135529 1014844.0 385.130554 2826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119237 PEPMASS=270.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(2-fluorophenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccccc1F)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H12FNO2/c17-13-6-2-3-7-14(13)18-16(19)12-9-11-5-1-4-8-15(11)20-10-12/h1-9H,10H2,(H,18,19) INCHIAUX=LQHZWBYAOGGKKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119237 SCANS=16802 53.039108 4811.0 58.894939 2547.0 58.993511 2786.0 62.464149 2770.0 63.02343 3558.0 65.03907 3846.0 77.03923 3892.0 79.054626 24934.0 80.043953 2770.0 83.029427 19724.0 89.038628 14650.0 90.033951 21133.0 91.054512 10699.0 103.054131 469375.0 105.033287 3659.0 105.06974 89163.0 107.048943 98912.0 110.039963 188774.0 112.05542 14299.0 115.054153 1376748.0 121.02877 4025.0 122.040077 64181.0 124.055473 77551.0 128.049789 12391.0 131.049072 1189891.0 133.064682 104725.0 138.034851 73358.0 146.039566 6997.0 148.05545 116574.0 149.06369 12444.0 150.03508 14364.0 159.043915 2889803.0 164.050461 75903.0 176.050308 278955.0 177.054504 163959.0 177.068497 7436.0 194.06102 23077.0 198.070892 4911.0 199.054855 3966.0 200.069809 12913.0 204.080353 15329.0 205.064392 3298.0 216.081543 198251.0 217.076782 4992.0 218.28952 3035.0 219.10112 4468.0 223.080475 3687.0 224.085846 37133.0 227.073212 14630.0 228.08139 3979.0 232.074753 41795.0 234.071762 5601.0 242.097061 54928.0 251.072968 18998.0 252.081665 86825.0 270.091888 1049042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119238 PEPMASS=268.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(2-fluorophenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccccc1F)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H12FNO2/c17-13-6-2-3-7-14(13)18-16(19)12-9-11-5-1-4-8-15(11)20-10-12/h1-9H,10H2,(H,18,19) INCHIAUX=LQHZWBYAOGGKKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119238 SCANS=16803 69.015556 2046.0 82.416832 2571.0 90.034897 3041.0 101.039864 13871.0 104.310051 2430.0 105.793503 2037.0 110.040977 9575.0 118.029953 130580.0 130.04274 3703.0 131.050308 189734.0 140.051041 8651.0 155.036774 2318.0 208.080643 2381.0 208.100418 9478.0 219.405457 2140.0 220.076828 31606.0 248.07164 37737.0 267.99118 2270.0 268.078186 87804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119239 PEPMASS=461.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(3-{[(4-methylphenyl)sulfonyl]amino}quinoxalin-2-yl)amino]phenyl}pr op-2-enoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N=c2[nH]c3ccccc3nc2Nc2cccc(C=CC(=O)O)c2)cc1 INCHI=InChI=1S/C24H20N4O4S/c1-16-9-12-19(13-10-16)33(31,32)28-24-23(26-20-7-2-3-8-21(20)27-24)25-18-6-4-5-17(15-18)11-14-22(29)30/h2-15H,1H3,(H,25,26)(H,27,28)(H,29,30)/b14-11+ INCHIAUX=GEHGBJVCVGLZQW-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119239 SCANS=16804 55.018169 6020.0 55.156712 4537.0 56.732769 3510.0 58.334751 3600.0 65.038963 77946.0 67.054466 23457.0 71.104988 4277.0 71.613457 4191.0 78.990257 4021.0 91.054352 260998.0 93.056976 7610.0 95.049553 5479.0 104.279007 4369.0 109.064621 44880.0 118.052559 8983.0 118.06501 9237.0 119.060219 53950.0 119.071297 8088.0 121.075531 4076.0 133.063339 98232.0 134.071243 47916.0 144.055573 245087.0 145.06311 9277.0 146.071594 9234.0 155.015854 27691.0 156.044037 4461.0 157.965805 5500.0 160.049713 18375.0 160.074142 5449.0 161.047363 6938.0 161.082123 53831.0 162.05452 17071.0 163.062729 39268.0 181.68248 4340.0 183.066513 6746.0 184.073151 7175.0 218.069 14404.0 221.082047 16134.0 232.087021 10201.0 233.081741 7161.0 234.087845 108875.0 235.09729 415284.0 242.070496 4272.0 243.078445 22053.0 244.086487 203641.0 245.079651 53341.0 246.089111 339806.0 247.097656 182217.0 249.114761 4378.0 257.082123 5175.0 258.089355 83523.0 259.097534 1634606.0 260.105713 503420.0 260.138885 4219.0 261.11319 3506756.0 262.093719 5897.0 262.121246 79934.0 263.091949 27037.0 265.109161 6427.0 266.079498 151704.0 268.094421 36707.0 270.089783 22992.0 271.097473 251641.0 272.081757 21186.0 277.108368 48205.0 278.092377 7253.0 286.084747 5458.0 287.092346 1441696.0 288.101196 723957.0 289.078308 4410.0 289.1091 75359.0 290.091125 56936.0 291.087738 5749.0 292.095062 24623.0 304.096832 37345.0 305.102844 7845802.0 306.110443 1710056.0 306.192749 6383.0 306.484192 6124.0 321.073761 18405.0 339.522278 4782.0 387.075653 9599.0 417.133331 5069.0 443.116699 1390091.0 461.127197 3609719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119240 PEPMASS=459.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(3-{[(4-methylphenyl)sulfonyl]amino}quinoxalin-2-yl)amino]phenyl}pr op-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N=c2[nH]c3ccccc3nc2Nc2cccc(C=CC(=O)O)c2)cc1 INCHI=InChI=1S/C24H20N4O4S/c1-16-9-12-19(13-10-16)33(31,32)28-24-23(26-20-7-2-3-8-21(20)27-24)25-18-6-4-5-17(15-18)11-14-22(29)30/h2-15H,1H3,(H,25,26)(H,27,28)(H,29,30)/b14-11+ INCHIAUX=GEHGBJVCVGLZQW-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119240 SCANS=16805 63.962059 129163.0 68.995331 16399.0 80.665916 2945.0 82.400726 2590.0 107.050201 25843.0 118.066223 39644.0 131.048645 14038.0 142.041 17297.0 155.017181 519703.0 157.052689 3404.0 162.055923 54451.0 170.028046 3567.0 204.987946 3905.0 222.103378 11683.0 232.08786 240542.0 233.096863 29173.0 234.103378 37193.0 250.372009 3205.0 257.083069 5597.0 258.090179 12771.0 259.098785 527824.0 261.115051 42422.0 263.093597 12691.0 276.077789 19415.0 285.079193 13153.0 303.088593 309455.0 304.095673 3347.0 304.982513 19097.0 305.104401 22111.0 324.149536 53456.0 352.984924 3754.0 354.980194 78176.0 361.343567 3053.0 368.1409 19202.0 374.985718 33929.0 459.113281 1505869.0 581.841492 2728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119241 PEPMASS=921.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(3-{[(4-methylphenyl)sulfonyl]amino}quinoxalin-2-yl)amino]phenyl}pr op-2-enoic acid CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N=c2[nH]c3ccccc3nc2Nc2cccc(C=CC(=O)O)c2)cc1 INCHI=InChI=1S/C24H20N4O4S/c1-16-9-12-19(13-10-16)33(31,32)28-24-23(26-20-7-2-3-8-21(20)27-24)25-18-6-4-5-17(15-18)11-14-22(29)30/h2-15H,1H3,(H,25,26)(H,27,28)(H,29,30)/b14-11+ INCHIAUX=GEHGBJVCVGLZQW-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119241 SCANS=16806 65.039177 4589.0 66.73745 4990.0 70.705032 4076.0 71.332741 3666.0 82.393929 3740.0 91.054283 6674.0 92.368797 4249.0 104.272583 4277.0 104.279381 4115.0 125.769119 4063.0 144.055084 5339.0 190.458115 3982.0 204.231339 3541.0 235.098358 25342.0 244.087402 6050.0 246.08992 9192.0 247.097977 5767.0 259.098083 85524.0 260.105438 24620.0 261.113342 194390.0 266.080444 8420.0 271.098572 4370.0 287.092834 62813.0 288.101318 5001.0 305.103027 418227.0 306.110535 30312.0 315.952667 3905.0 443.116241 29534.0 461.127441 379441.0 517.399536 4030.0 929.198181 4143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119242 PEPMASS=919.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(3-{[(4-methylphenyl)sulfonyl]amino}quinoxalin-2-yl)amino]phenyl}pr op-2-enoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N=c2[nH]c3ccccc3nc2Nc2cccc(C=CC(=O)O)c2)cc1 INCHI=InChI=1S/C24H20N4O4S/c1-16-9-12-19(13-10-16)33(31,32)28-24-23(26-20-7-2-3-8-21(20)27-24)25-18-6-4-5-17(15-18)11-14-22(29)30/h2-15H,1H3,(H,25,26)(H,27,28)(H,29,30)/b14-11+ INCHIAUX=GEHGBJVCVGLZQW-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119242 SCANS=16807 65.607109 3830.0 73.956909 4094.0 78.542473 4164.0 78.716316 3320.0 80.060204 3646.0 82.404228 4855.0 104.291443 7381.0 118.662819 3767.0 131.102722 3429.0 155.016449 15758.0 175.996628 3425.0 185.279831 4220.0 232.088043 6655.0 259.09845 19219.0 301.689636 3845.0 324.577698 4039.0 379.111664 3872.0 459.114166 92617.0 485.875031 3976.0 512.619568 4362.0 602.955566 3713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119243 PEPMASS=349.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Camptothecin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 INCHIAUX=VSJKWCGYPAHWDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119243 SCANS=16808 53.817089 3019.0 56.965321 3269.0 57.033901 68835.0 64.472527 3317.0 82.399422 3370.0 89.571899 3040.0 95.971046 3081.0 101.128273 2602.0 104.289299 4737.0 166.063171 3389.0 167.07309 3609.0 168.067841 187861.0 168.083466 7403.0 169.07576 41692.0 177.536926 3247.0 180.081314 10852.0 181.075546 97445.0 182.083099 19056.0 183.090759 6641.0 194.060532 4227.0 194.080048 6160.0 194.095917 14585.0 195.090942 4456.0 204.080597 46749.0 205.07489 67736.0 206.080109 22222.0 206.095795 62792.0 207.090118 6137.0 208.062332 16880.0 209.107315 6111.0 212.247498 3537.0 217.090164 6028.0 218.083389 20096.0 219.091156 291091.0 220.099075 423663.0 221.106812 221172.0 222.078354 15356.0 231.091476 19603.0 232.110031 18859.0 233.069519 4888.0 233.106491 17590.0 234.078888 4837.0 234.114822 17625.0 235.08638 55917.0 235.113846 5675.0 236.093842 5802.0 242.096252 6309.0 244.099731 20090.0 245.106979 6899.0 246.078278 158087.0 246.109802 9464.0 247.085968 137284.0 247.121124 14320.0 248.093811 475958.0 249.101822 420854.0 249.136032 33445.0 250.072845 71171.0 251.117493 3254.0 257.106049 3510.0 259.09491 3136.0 259.12326 71585.0 260.104706 17903.0 261.101929 24312.0 261.138611 23576.0 262.108643 36458.0 263.081726 52726.0 263.113831 5842.0 264.087677 11652.0 266.068909 5519.0 272.094421 23085.0 274.073029 29838.0 275.081116 36860.0 275.116913 75963.0 276.088715 17355.0 276.122406 5061.0 277.097504 16869.0 277.132812 143056.0 280.083893 37455.0 285.100647 4884.0 287.11734 33741.0 289.095459 27217.0 290.103943 6085.0 291.075104 13967.0 291.111938 18826.0 292.083801 24913.0 292.117828 3433.0 293.12619 4134.0 303.112335 51869.0 305.127625 735076.0 320.078735 55436.0 349.117462 2370318.0 349.196594 59698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119244 PEPMASS=347.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+)-Camptothecin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 INCHI=InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3 INCHIAUX=VSJKWCGYPAHWDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119244 SCANS=16809 55.167171 2187.0 72.633743 2716.0 82.410522 2863.0 84.047684 2599.0 88.776932 2447.0 108.020943 3423.0 108.908127 2291.0 121.02916 4514.0 123.045029 31668.0 167.061325 50993.0 173.603333 2675.0 193.07753 3459.0 204.068588 3885.0 207.055923 9078.0 214.273849 2716.0 219.092194 15618.0 230.085007 16523.0 232.371979 2293.0 243.092941 13689.0 245.071259 12602.0 246.079834 13809.0 247.087524 24551.0 254.421555 2741.0 257.107635 2695.0 259.089264 5538.0 259.124115 13323.0 260.059357 2627.0 273.067841 10810.0 275.115997 2790.0 287.082336 9666.0 288.090668 65864.0 290.890747 4341.0 303.113831 527908.0 347.082428 12027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119245 PEPMASS=340.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16FN3O3/c1-11-15(16-10-13(19)5-6-17(16)21-11)7-8-20-18(23)12-3-2-4-14(9-12)22(24)25/h2-6,9-10,21H,7-8H2,1H3,(H,20,23) INCHIAUX=SYQKUQPABHSGQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119245 SCANS=16810 50.267971 2375.0 64.322166 2436.0 66.752907 2458.0 77.448547 2417.0 80.584846 2223.0 83.010063 2714.0 90.035431 2444.0 102.308647 2671.0 108.021881 13608.0 122.025131 29953.0 126.389153 2194.0 148.057541 26555.0 165.030762 554274.0 198.96936 3004.0 217.079071 5861.0 340.110535 1198753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119246 PEPMASS=342.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16FN3O3/c1-11-15(16-10-13(19)5-6-17(16)21-11)7-8-20-18(23)12-3-2-4-14(9-12)22(24)25/h2-6,9-10,21H,7-8H2,1H3,(H,20,23) INCHIAUX=SYQKUQPABHSGQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119246 SCANS=16811 65.038918 12580.0 66.741722 2986.0 67.054588 5197.0 82.395844 3598.0 95.049309 110062.0 96.05265 43395.0 108.020477 15176.0 109.02446 5169.0 109.044868 4444.0 109.189758 3979.0 115.054352 4056.0 123.044144 21185.0 124.046982 5953.0 129.069931 47204.0 133.044907 6250.0 135.047852 15100.0 135.060471 29694.0 136.014877 14008.0 148.055756 41953.0 149.075974 31115.0 150.01857 63957.0 150.071014 7181.0 151.039032 1714205.0 152.042374 1239457.0 156.080719 51495.0 159.059998 25009.0 161.063553 621464.0 162.07225 4722.0 174.07225 3302.0 175.078827 24554.0 175.484177 4792.0 176.087051 5593733.0 176.691803 7483.0 177.050568 3471.0 179.057755 28006.0 191.069626 5003.0 192.07373 19804.0 193.060974 71924.0 238.057388 7343.0 240.074203 6720.0 252.073776 15602.0 253.081696 17317.0 256.067871 4213.0 257.076477 4132.0 266.05304 15259.0 268.06723 4722.0 272.098999 17991.0 279.061829 5649.0 280.068726 78446.0 281.076141 26868.0 284.064575 6780.0 293.083191 3891.0 294.045197 4178.0 296.061829 4038.0 299.089661 5802.0 300.094482 41814.0 308.063049 4489.0 309.070129 12456.0 324.05423 6271.0 324.094452 142104.0 325.099182 16965.0 342.127441 326260.0 408.346771 2987.0 431.912567 3013.0 615.72876 3773.0 634.238159 3306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119247 PEPMASS=386.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16FN3O3/c1-11-15(16-10-13(19)5-6-17(16)21-11)7-8-20-18(23)12-3-2-4-14(9-12)22(24)25/h2-6,9-10,21H,7-8H2,1H3,(H,20,23) INCHIAUX=SYQKUQPABHSGQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119247 SCANS=16812 50.34267 2256.0 128.776215 2567.0 165.030624 41412.0 179.776733 2336.0 340.110535 233445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119248 PEPMASS=437.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[N-(2-{2-[(2E)-3-(ethoxycarbonyl)prop-2-enoylamino]phenyl}phenyl) carbamoyl]prop-2-enoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=CC(O)=Nc1ccccc1-c1ccccc1N=C(O)C=CC(=O)OCC INCHI=InChI=1S/C24H24N2O6/c1-3-31-23(29)15-13-21(27)25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)26-22(28)14-16-24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,28)/b15-13+,16-14+ INCHIAUX=IFBXZGNMQKYVQK-WXUKJITCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119248 SCANS=16813 52.177681 3803.0 53.002621 289971.0 55.01828 525597.0 60.54147 3554.0 64.448486 3446.0 71.013046 660352.0 73.028839 4281.0 99.007584 2233514.0 99.043961 109938.0 105.069473 5612.0 117.018127 21928.0 118.659508 3366.0 127.038757 1052044.0 127.948082 4142.0 128.942108 4030.0 142.067764 3360.0 167.07254 77375.0 168.080399 111613.0 180.080734 8424.0 184.100388 5659.0 185.106781 102767.0 192.081055 42201.0 193.075974 8156.0 194.083786 5639.0 195.090942 53711.0 196.07576 33359.0 202.064377 8447.0 204.080444 111098.0 205.074814 59787.0 206.060211 6294.0 207.067947 27983.0 211.062088 3806.0 211.085541 7451.0 218.08313 59560.0 219.091171 1322948.0 220.074905 254306.0 220.099091 98515.0 221.106033 37158.0 223.085754 7485.0 229.075409 17699.0 230.082123 13804.0 235.085281 5179.0 237.102127 61878.0 243.091507 8707.0 244.074677 4034.0 245.070694 14476.0 246.077606 43216.0 247.085922 1622431.0 248.06987 26436.0 253.074646 23502.0 254.0849 5084.0 255.090714 16080.0 257.069702 27515.0 263.078156 4869.0 264.089081 5332.0 265.096405 1241139.0 266.081482 7712.0 271.085815 81735.0 272.095581 5582.0 273.064697 24887.0 273.098358 11260.0 275.080444 40347.0 275.114502 7093.0 278.451843 4559.0 281.069824 93548.0 282.078247 41802.0 283.085785 21306.0 293.127533 3393846.0 299.080322 124039.0 309.064606 62712.0 311.138031 158021.0 317.091278 65408.0 321.121948 33411.0 327.075836 84700.0 345.085205 214471.0 355.106659 42887.0 363.093445 26713.0 363.138123 47157.0 373.11673 78536.0 383.332092 4566.0 391.127686 337116.0 395.158081 25111.0 396.14209 4941.0 401.146118 13262.0 419.158691 686939.0 422.440369 3609.0 437.169373 304360.0 464.202393 4260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119249 PEPMASS=435.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[N-(2-{2-[(2E)-3-(ethoxycarbonyl)prop-2-enoylamino]phenyl}phenyl) carbamoyl]prop-2-enoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=CC(O)=Nc1ccccc1-c1ccccc1N=C(O)C=CC(=O)OCC INCHI=InChI=1S/C24H24N2O6/c1-3-31-23(29)15-13-21(27)25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)26-22(28)14-16-24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,28)/b15-13+,16-14+ INCHIAUX=IFBXZGNMQKYVQK-WXUKJITCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119249 SCANS=16814 54.947659 2464.0 60.63784 2430.0 65.002937 6866.0 68.99791 12105.0 69.034126 24065.0 70.029488 13446.0 71.013527 332924.0 71.049751 20691.0 72.640343 2421.0 79.0187 4572.0 80.026466 4067.0 81.034409 45841.0 84.021332 21781.0 90.678673 2605.0 92.393723 2857.0 92.462517 2990.0 95.013702 15403.0 96.008949 73008.0 96.015808 3135.0 96.992897 4442.0 97.029099 15456.0 99.044891 6432.0 104.304573 2887.0 107.01384 16665.0 109.029747 3645.0 115.039688 16788.0 124.016243 25847.0 125.024246 10400.0 140.174789 2774.0 142.0504 29441.0 143.03479 250533.0 149.996078 6274.0 153.055588 66124.0 157.994003 3753.0 166.06604 349843.0 167.035217 2727.0 190.066345 5368.0 192.082001 5096.0 193.076782 5977.0 194.061417 3690.0 197.044891 5516.0 209.07196 23540.0 216.081665 5600.0 217.077087 54740.0 218.061325 4671.0 219.093399 32179.0 221.071762 3173.0 235.088577 2954.0 243.093781 21943.0 245.072632 15786.0 271.086578 20206.0 288.092499 3253.0 291.115234 19509.0 299.081757 43928.0 310.657776 2916.0 343.073517 4531.0 345.126587 19190.0 360.076263 3147.0 389.11441 62362.0 412.645355 2889.0 423.982727 3205.0 435.156128 1122748.0 439.949402 2988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119250 PEPMASS=459.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[N-(2-{2-[(2E)-3-(ethoxycarbonyl)prop-2-enoylamino]phenyl}phenyl) carbamoyl]prop-2-enoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=CC(O)=Nc1ccccc1-c1ccccc1N=C(O)C=CC(=O)OCC INCHI=InChI=1S/C24H24N2O6/c1-3-31-23(29)15-13-21(27)25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)26-22(28)14-16-24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,28)/b15-13+,16-14+ INCHIAUX=IFBXZGNMQKYVQK-WXUKJITCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119250 SCANS=16815 52.818291 3161.0 55.417519 2795.0 62.988041 2672.0 78.349403 2438.0 78.769447 2521.0 81.765671 3122.0 82.39975 3587.0 86.486198 2481.0 92.378708 2683.0 96.861923 2847.0 100.814392 2739.0 103.615341 2817.0 104.286163 3511.0 118.653259 3803.0 125.237877 2650.0 134.064178 2688.0 161.078522 2477.0 357.273285 2429.0 431.121246 20749.0 432.499146 2722.0 459.15155 2481514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119251 PEPMASS=471.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-[N-(2-{2-[(2E)-3-(ethoxycarbonyl)prop-2-enoylamino]phenyl}phenyl) carbamoyl]prop-2-enoate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=CC(O)=Nc1ccccc1-c1ccccc1N=C(O)C=CC(=O)OCC INCHI=InChI=1S/C24H24N2O6/c1-3-31-23(29)15-13-21(27)25-19-11-7-5-9-17(19)18-10-6-8-12-20(18)26-22(28)14-16-24(30)32-4-2/h5-16H,3-4H2,1-2H3,(H,25,27)(H,26,28)/b15-13+,16-14+ INCHIAUX=IFBXZGNMQKYVQK-WXUKJITCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119251 SCANS=16816 55.97998 2145.0 56.273041 2058.0 65.991882 2536.0 68.995071 21752.0 71.013397 50484.0 71.017517 3248.0 73.968071 3197.0 81.034317 6020.0 82.760384 2400.0 84.021263 3108.0 92.398514 3525.0 96.009003 4622.0 104.311012 4511.0 107.013786 3853.0 112.985443 23214.0 124.016991 4464.0 136.24794 3553.0 143.034927 32842.0 149.161728 2594.0 153.055649 9629.0 166.066086 52200.0 188.885468 3648.0 217.076553 3828.0 219.09256 2926.0 245.532303 3057.0 271.088257 4442.0 299.085236 3323.0 316.98291 2717.0 366.979706 4568.0 386.98172 2496.0 389.112274 4228.0 435.155975 295732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119252 PEPMASS=477.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Panaxatriol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30-/m0/s1 INCHIAUX=QFJUYMMIBFBOJY-AQIAMZLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119252 SCANS=16817 51.847191 21325.0 53.002628 38191.0 55.054661 504981.0 57.033821 53828.0 57.07029 560468.0 59.049648 263826.0 60.14304 22192.0 65.038963 164504.0 66.046631 22101.0 67.054573 3297024.0 69.033661 113591.0 69.070183 2887263.0 71.049477 263898.0 71.085747 239966.0 77.038757 24092.0 79.054443 1597440.0 81.070084 9704160.0 83.049217 39486.0 83.085709 700520.0 85.06488 108182.0 87.528236 21786.0 91.054237 1146975.0 93.069901 3137804.0 95.049072 102402.0 95.085533 6589003.0 97.064629 112075.0 97.101044 225076.0 99.080383 2941279.0 105.069778 3246670.0 107.085403 4436932.0 109.064796 228908.0 109.101097 11776242.0 111.080139 259285.0 111.116722 168145.0 113.095451 34309.0 115.053902 29445.0 117.069809 310504.0 118.078499 25531.0 119.085426 4554037.0 121.101044 3262705.0 123.080223 127318.0 123.116653 5329304.0 125.095482 93536.0 127.11158 5815525.0 128.061539 30278.0 129.069672 99737.0 130.078262 48991.0 131.085327 1015683.0 133.101044 3635528.0 135.080002 176453.0 135.116638 1991458.0 135.911804 26871.0 137.096039 266154.0 137.132111 294621.0 139.111862 169292.0 141.070114 30595.0 142.077362 36403.0 143.085373 388460.0 144.092743 57603.0 145.100983 2621808.0 146.108658 42925.0 147.116638 2721014.0 149.095963 146584.0 149.132294 882932.0 151.111588 431933.0 151.147568 58202.0 153.128143 30910.0 155.084717 84228.0 156.092621 48626.0 157.100922 672130.0 158.006195 25342.0 158.108505 135426.0 159.116592 1736104.0 160.124344 42222.0 161.132187 2317269.0 163.11174 198023.0 163.147751 579063.0 165.127502 101383.0 165.162674 23389.0 169.100647 187381.0 170.108917 115196.0 171.116501 607987.0 172.124435 160470.0 173.132233 923481.0 175.111832 59075.0 175.147812 796860.0 177.126648 121352.0 177.163589 170620.0 179.14325 134580.0 183.116104 260906.0 184.124023 91346.0 185.132095 695257.0 187.147736 1973201.0 189.127518 44456.0 189.163483 1145499.0 191.142685 43847.0 191.178497 162649.0 193.159302 24860.0 195.117203 58286.0 196.124985 30346.0 197.13179 265810.0 199.147934 456935.0 200.156189 35137.0 201.163422 472770.0 203.142838 124832.0 203.179016 1329255.0 205.158203 463119.0 205.193512 43243.0 207.173874 1152703.0 209.131973 106411.0 211.148178 271558.0 213.163498 400184.0 215.178833 591189.0 217.157852 79532.0 217.194519 2153537.0 219.173889 53763.0 219.210617 42094.0 221.18959 115870.0 223.147034 87879.0 223.169983 34517.0 225.163223 249560.0 226.169693 25863.0 227.179626 290708.0 229.194122 220781.0 231.173798 39597.0 231.210663 57981.0 233.189255 268106.0 235.206024 90950.0 237.164017 85795.0 239.179367 211214.0 240.184784 28839.0 241.194336 294728.0 243.209518 191222.0 245.188736 38768.0 245.225616 112846.0 251.178696 49074.0 252.18605 31331.0 253.194199 144072.0 255.210526 206330.0 257.18927 113400.0 257.226257 153394.0 259.204498 183789.0 259.238647 37838.0 261.221405 31868.0 265.192596 57013.0 267.210419 115267.0 269.22583 176425.0 271.241425 148833.0 273.220276 135799.0 273.254272 28486.0 279.209717 56809.0 281.22699 129474.0 283.241669 126339.0 285.220367 39459.0 287.236115 24649.0 293.226288 99881.0 295.24115 137343.0 297.222168 29977.0 297.257599 135821.0 299.236176 56998.0 301.253754 39381.0 306.368774 25578.0 309.257385 47823.0 311.234558 45154.0 311.27243 57966.0 313.251648 161368.0 321.258209 44888.0 323.271942 40515.0 325.9263 27149.0 327.267914 55707.0 329.284271 30885.0 335.270447 49582.0 337.288452 107956.0 339.266541 38054.0 341.285095 33872.0 345.27829 37632.0 349.287933 302488.0 353.28653 31064.0 365.318695 147915.0 367.297546 738409.0 383.330139 226602.0 385.308777 237723.0 405.288269 45048.0 405.35022 1742490.0 423.360992 5117644.0 441.37149 3960032.0 459.382233 5896778.0 477.392578 1406840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119253 PEPMASS=459.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Panaxatriol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 INCHI=InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24-,27+,28+,29+,30-/m0/s1 INCHIAUX=QFJUYMMIBFBOJY-AQIAMZLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119253 SCANS=16818 53.039101 9173.0 53.567581 4057.0 53.990829 3898.0 55.054649 60502.0 57.033989 18629.0 57.070339 89290.0 59.049561 177479.0 64.669922 4608.0 65.039078 22051.0 67.054558 412335.0 68.162743 3800.0 69.033836 16589.0 69.070183 544670.0 71.049408 52815.0 71.085602 32926.0 79.054428 194670.0 81.070084 988230.0 82.409607 4432.0 83.049377 8329.0 83.085732 136214.0 85.064819 28346.0 91.054237 162590.0 93.069893 439407.0 95.049217 24992.0 95.085533 813790.0 97.064529 27333.0 97.101143 47302.0 99.080383 178923.0 103.054413 4970.0 105.069763 463554.0 107.07914 13580.0 107.085373 684946.0 109.064919 64221.0 109.101067 1146931.0 111.080116 48267.0 111.116623 47239.0 113.09584 21842.0 115.054466 5521.0 117.069908 58779.0 119.085388 776758.0 119.250252 3764.0 121.064438 8087.0 121.101013 448549.0 123.080093 37171.0 123.116608 568464.0 125.096031 19594.0 127.111633 129066.0 128.062653 5625.0 129.069748 21730.0 130.077881 5798.0 131.085373 163778.0 133.100983 715262.0 135.080353 32286.0 135.116562 242042.0 136.226624 3631.0 137.09584 51909.0 137.132538 48395.0 139.111557 42267.0 143.085312 55031.0 144.093216 20469.0 145.100967 450349.0 147.116577 343394.0 149.09613 22476.0 149.132233 134078.0 151.111389 67856.0 151.148346 15133.0 153.127563 9726.0 155.085388 17296.0 156.093109 18470.0 157.101151 98032.0 158.108658 25895.0 159.116653 258526.0 160.124298 6076.0 161.132294 254228.0 163.111557 31220.0 163.147614 96925.0 165.128265 14359.0 165.164734 4307.0 169.100769 29974.0 170.108841 7811.0 171.116379 95437.0 172.124756 23360.0 173.132309 174032.0 175.111969 15819.0 175.147827 125119.0 177.126587 28147.0 177.163559 64986.0 179.143265 9526.0 179.179062 4375.0 181.101227 5898.0 183.11618 39057.0 185.132355 85986.0 186.140518 4627.0 187.147781 332690.0 189.128311 6891.0 189.163254 152946.0 191.143387 16301.0 191.179276 27620.0 193.15773 6989.0 195.117538 9669.0 196.124527 4864.0 197.132095 38677.0 197.380524 4354.0 198.140106 5075.0 199.147964 51298.0 201.163422 74802.0 203.143799 13926.0 203.179123 123056.0 205.158218 77932.0 205.194672 15203.0 207.173874 76807.0 209.132187 6407.0 211.148636 23208.0 213.163406 45049.0 215.179062 102359.0 217.158417 5205.0 217.194656 119535.0 219.173172 15331.0 221.189743 63358.0 223.147934 14264.0 225.163834 33858.0 227.179047 30865.0 229.195084 31751.0 231.174774 4981.0 231.209991 8137.0 233.188705 29415.0 235.205551 7999.0 237.163422 7331.0 239.179352 18770.0 241.194611 44324.0 243.2108 21588.0 245.190521 6560.0 245.225876 8776.0 251.180161 7045.0 253.194931 19996.0 255.210556 41831.0 257.191284 8573.0 257.225769 24102.0 259.205597 19731.0 259.241486 3786.0 265.194061 8038.0 267.209961 15682.0 269.22583 21806.0 271.208221 7167.0 271.241394 23077.0 273.220154 4948.0 275.235596 5943.0 279.21167 8711.0 281.225952 9086.0 283.241913 14837.0 285.22052 6083.0 287.235779 5068.0 293.226166 8527.0 295.241821 15888.0 297.257172 8120.0 299.237061 6788.0 309.256622 8301.0 311.273193 23872.0 313.251892 16427.0 315.270416 4854.0 321.257355 6088.0 322.262817 5098.0 323.273071 5454.0 329.283722 9652.0 331.261475 4815.0 335.274567 5036.0 337.290985 8603.0 339.268677 7411.0 341.282196 4159.0 349.288177 15802.0 353.281281 6138.0 364.82309 4101.0 365.319397 59239.0 367.300262 23472.0 383.330811 39543.0 385.306885 7912.0 405.35083 159413.0 405.407837 7896.0 423.360931 335487.0 441.371643 244282.0 459.382111 3553348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119254 PEPMASS=442.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{5-[3-(trifluoromethyl)phenyl]-2-furyl}-1,3,5,7,8,9,10-heptahydropyrimidino[ 4,5-b]quinoline-2,4,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CCCC2=C1C(c1ccc(-c3cccc(C(F)(F)F)c3)o1)c1c(O)nc(O)nc1N2 INCHI=InChI=1S/C22H16F3N3O4/c23-22(24,25)11-4-1-3-10(9-11)14-7-8-15(32-14)17-16-12(5-2-6-13(16)29)26-19-18(17)20(30)28-21(31)27-19/h1,3-4,7-9,17H,2,5-6H2,(H3,26,27,28,30,31) INCHIAUX=ALTHFZGWMKPLDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119254 SCANS=16819 53.83445 2724.0 65.003479 3558.0 92.392632 3559.0 123.272827 2668.0 136.226273 2981.0 145.026871 5989.0 159.056702 4235.0 160.039902 3638.0 169.026917 86219.0 169.04187 4813.0 176.047058 2895.0 186.066818 12020.0 187.051285 164144.0 188.045914 5284.0 211.037415 19393.0 217.796082 2566.0 230.057022 697644.0 284.510406 3000.0 369.525208 2758.0 442.101929 689734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119255 PEPMASS=885.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{5-[3-(trifluoromethyl)phenyl]-2-furyl}-1,3,5,7,8,9,10-heptahydropyrimidino[ 4,5-b]quinoline-2,4,6-trione CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CCCC2=C1C(c1ccc(-c3cccc(C(F)(F)F)c3)o1)c1c(O)nc(O)nc1N2 INCHI=InChI=1S/C22H16F3N3O4/c23-22(24,25)11-4-1-3-10(9-11)14-7-8-15(32-14)17-16-12(5-2-6-13(16)29)26-19-18(17)20(30)28-21(31)27-19/h1,3-4,7-9,17H,2,5-6H2,(H3,26,27,28,30,31) INCHIAUX=ALTHFZGWMKPLDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119255 SCANS=16820 65.00251 4846.0 77.29953 4575.0 90.797913 5528.0 98.1875 4412.0 118.676971 4831.0 144.045822 6289.0 145.027328 52487.0 159.054749 5273.0 160.040405 20395.0 169.027161 324187.0 176.046677 7497.0 186.067276 48586.0 187.051437 666995.0 188.046677 26087.0 189.016541 6690.0 211.037704 91377.0 226.074051 8859.0 228.042526 6027.0 230.057175 3726830.0 273.946594 5345.0 374.842255 5087.0 381.086151 5302.0 399.096741 18752.0 442.102264 4197500.0 835.811768 5333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119256 PEPMASS=466.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{5-[3-(trifluoromethyl)phenyl]-2-furyl}-1,3,5,7,8,9,10-heptahydropyrimidino[ 4,5-b]quinoline-2,4,6-trione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CCCC2=C1C(c1ccc(-c3cccc(C(F)(F)F)c3)o1)c1c(O)nc(O)nc1N2 INCHI=InChI=1S/C22H16F3N3O4/c23-22(24,25)11-4-1-3-10(9-11)14-7-8-15(32-14)17-16-12(5-2-6-13(16)29)26-19-18(17)20(30)28-21(31)27-19/h1,3-4,7-9,17H,2,5-6H2,(H3,26,27,28,30,31) INCHIAUX=ALTHFZGWMKPLDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119256 SCANS=16821 50.65818 2472.0 51.353821 2453.0 61.281811 2820.0 64.456467 2389.0 66.508324 2674.0 73.960442 2653.0 92.38427 3010.0 101.020607 2651.0 118.668388 2918.0 131.798325 2579.0 185.161194 2813.0 220.653778 2798.0 254.053223 96266.0 330.279297 3452.0 466.098083 1138983.0 484.109161 67471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119257 PEPMASS=276.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-10(15)6-14-11(16)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=BQCHYYSNTUWIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119257 SCANS=16822 53.945469 2377.0 56.402302 2645.0 58.960789 15739.0 61.005569 2453.0 61.010849 3877.0 62.963459 11631.0 65.003227 2628.0 66.738243 2497.0 79.326874 2646.0 84.984108 94063.0 88.979134 4425.0 99.986557 4371.0 108.983887 5802.0 112.978477 10630.0 120.960564 39945.0 126.99482 10126.0 128.00209 9546.0 130.00827 2895.0 136.196091 4075.0 139.989685 2725.0 144.960587 14175.0 162.970383 4831.0 172.369827 2564.0 172.955307 2592797.0 184.926529 2717.0 185.987213 10368.0 190.965744 23954.0 200.314133 2564.0 201.981873 166494.0 214.45639 2435.0 229.976578 284475.0 252.871887 3303.0 258.007568 15276.0 276.018524 43581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119258 PEPMASS=298.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-10(15)6-14-11(16)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=BQCHYYSNTUWIHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119258 SCANS=16823 54.049042 2080.0 69.039436 2167.0 74.375992 2076.0 86.613457 2466.0 92.487694 2139.0 116.646156 2106.0 151.551697 2466.0 185.372589 2598.0 197.027924 2119.0 236.095459 2314.0 298.000458 173106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119259 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxy-2-methoxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+ INCHIAUX=ODLVGCCGMXGMGZ-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119259 SCANS=16824 51.023651 3181.0 51.37149 2298.0 53.03912 12607.0 55.018318 6156.0 55.890831 2531.0 65.038887 2743.0 66.74836 2588.0 67.940323 2578.0 68.997421 23712.0 73.958961 2956.0 79.054443 49652.0 81.033691 191478.0 82.405029 3501.0 84.959938 4025.0 91.054314 19876.0 92.38446 2832.0 93.069458 3123.0 95.049156 6126.0 96.020523 26780.0 103.053909 27929.0 105.069817 360881.0 107.049133 54253.0 109.028397 15123.0 109.064148 3439.0 111.007462 5781.0 111.043518 4318.0 115.053902 12241.0 118.04113 112561.0 118.662682 2818.0 119.048767 10846.0 121.064629 10940.0 123.043877 245290.0 125.831001 2391.0 126.786827 2541.0 127.03904 13092.0 131.037903 2624.0 131.048706 2699.0 133.064697 25912.0 135.04393 20258.0 137.023178 2617980.0 140.586899 3113.0 141.06955 16093.0 145.064651 2730.0 146.035995 162749.0 146.048996 6478.0 146.07222 2785.0 147.043915 14881.0 148.051636 3253.0 155.033844 11734.0 155.085098 3385.0 160.051178 3630.0 161.059494 1213428.0 163.038803 32713.0 165.054901 4571.0 165.069794 10867.0 169.064758 47553.0 183.080627 14447.0 197.05864 25147.0 201.09024 4560.0 203.33017 2607.0 211.074783 12984.0 229.085403 106744.0 237.054443 13005.0 241.048676 14645.0 256.072937 17286.0 266.986359 3533.0 271.095856 867122.0 290.983368 2917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119260 PEPMASS=269.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxy-2-methoxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+ INCHIAUX=ODLVGCCGMXGMGZ-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119260 SCANS=16825 57.758011 2464.0 65.003029 2636.0 67.018288 4563.0 68.994637 2477.0 68.998177 4917.0 69.03421 4285.0 79.018417 2690.0 80.026604 78006.0 91.012604 5054.0 91.018867 136476.0 95.013649 13600.0 104.317574 3075.0 107.013901 129696.0 108.021698 410262.0 108.990547 5291.0 109.029152 16185.0 112.884644 2824.0 117.034576 3452.0 123.008713 51594.0 123.044724 2517.0 124.016273 4449.0 135.008743 72656.0 136.01651 299163.0 136.138718 2511.0 148.016525 19806.0 153.019226 39144.0 154.98999 2359.0 161.02446 55438.0 172.88588 11867.0 174.96756 2206.0 180.005844 15881.0 187.674744 2526.0 193.065887 10940.0 195.045013 13714.0 200.88063 13722.0 208.053314 3597.0 209.060623 15963.0 210.589447 3503.0 213.055008 18203.0 227.070526 4827.0 237.055634 45300.0 248.978149 5656.0 253.050339 16708.0 268.983673 60450.0 269.081787 744000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119261 PEPMASS=269.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxy-2-methoxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+ INCHIAUX=ODLVGCCGMXGMGZ-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119261 SCANS=16826 65.002907 4850.0 66.274681 2740.0 66.744827 2967.0 67.018562 13117.0 68.997917 30845.0 69.034203 14857.0 69.156639 2862.0 79.018784 6155.0 80.02652 207030.0 82.400078 3124.0 91.018822 316974.0 95.013779 26788.0 104.026917 3520.0 104.28698 3299.0 107.01387 328271.0 108.021713 1044971.0 109.029556 41476.0 112.016487 5390.0 117.03479 14039.0 119.05056 11711.0 123.008774 110659.0 123.044853 12268.0 124.016327 24379.0 133.029327 10878.0 133.066284 11761.0 135.008804 171261.0 136.016556 698110.0 148.016769 42251.0 153.019089 86058.0 161.024323 144070.0 165.071091 4712.0 167.050385 12240.0 172.886139 11128.0 180.006256 35663.0 181.026611 3416.0 181.066681 3274.0 191.051163 6255.0 193.065765 30705.0 195.045471 26131.0 197.061279 5017.0 200.881088 12148.0 209.060928 49861.0 211.041229 4258.0 213.055862 40152.0 225.057068 3761.0 225.09166 3764.0 227.071793 17486.0 235.041855 5488.0 237.055862 108473.0 239.03566 3010.0 253.050293 48711.0 254.059158 4849.0 256.955627 3331.0 258.317841 2876.0 265.390686 2900.0 269.082092 2442848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119262 PEPMASS=271.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-Dihydroxy-2-methoxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+ INCHIAUX=ODLVGCCGMXGMGZ-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119262 SCANS=16827 53.039181 18544.0 55.01836 14870.0 58.00486 3049.0 63.94408 2890.0 65.03907 7421.0 67.05484 2929.0 68.997437 40671.0 69.033897 12612.0 71.148247 3050.0 73.939331 3486.0 79.054512 80665.0 81.033798 316613.0 84.959801 6371.0 91.054367 40276.0 94.041573 5121.0 95.049454 17349.0 96.020752 42673.0 103.054077 55081.0 105.069946 595456.0 107.049133 98922.0 109.028503 18743.0 109.06485 13195.0 110.028549 3481.0 111.007637 12188.0 111.044067 16742.0 115.054367 25805.0 118.041313 210827.0 119.049156 17530.0 121.06488 13009.0 123.04406 439542.0 127.039047 28068.0 131.048889 5243.0 133.064987 50975.0 135.044296 35103.0 137.023407 4568521.0 137.439407 4010.0 139.038712 4369.0 141.070068 22539.0 146.036224 266048.0 147.043777 33551.0 148.051544 5782.0 153.071686 3862.0 155.033997 21415.0 155.08609 4309.0 157.064499 5889.0 158.073151 4932.0 160.050934 4426.0 161.059753 2163120.0 163.039001 50719.0 163.065964 4233.0 165.055817 3711.0 165.069839 20654.0 169.064972 84529.0 173.060226 3599.0 181.063797 3732.0 183.080704 22978.0 197.059784 48830.0 199.073578 4044.0 201.090576 19848.0 210.066925 12871.0 211.075104 20076.0 213.054321 6176.0 225.091934 5500.0 227.069839 4372.0 229.085663 182692.0 237.054718 22158.0 239.072632 3546.0 241.047852 24137.0 253.08577 4060.0 256.073944 22982.0 271.096069 1498391.0 271.318817 13135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119263 PEPMASS=385.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxy-3-methoxyphenyl)-4-phenyl-2-thioxo-1,3,6-trihydropyrimidine -5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C20H20N2O4S/c1-3-26-19(24)16-17(12-7-5-4-6-8-12)21-20(27)22-18(16)13-9-10-14(23)15(11-13)25-2/h4-11,18,23H,3H2,1-2H3,(H2,21,22,27) INCHIAUX=NCLGVWTUJZAGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119263 SCANS=16828 53.039021 4248.0 54.279251 2822.0 56.525379 2777.0 59.990742 5692.0 62.005981 3053.0 65.039062 11261.0 67.493736 2428.0 77.017113 6124.0 79.054718 3250.0 84.97435 7200.0 85.969727 4191.0 89.038872 48498.0 91.054359 5951.0 93.033653 33146.0 102.236794 2971.0 103.054077 32293.0 104.049507 466124.0 105.033508 66723.0 106.041267 4834.0 110.036163 14571.0 111.044083 79270.0 111.985207 76035.0 117.033546 179472.0 119.672256 3485.0 121.011063 4342.0 121.06469 3314.0 122.060013 15891.0 125.059799 146619.0 128.049484 29717.0 129.03363 129253.0 134.036072 20543.0 135.044083 7223.0 137.05925 12667.0 145.028458 370651.0 146.059982 30050.0 147.043945 3731.0 149.05983 54870.0 150.031219 3496.0 150.05545 10933.0 151.039276 3438.0 152.070847 20165.0 153.040619 5871.0 153.054688 158943.0 156.044418 69734.0 158.060806 3871.0 162.031036 33047.0 164.016632 5857.0 165.069839 5455.0 169.032211 21990.0 170.023621 18193.0 171.055435 46191.0 172.021957 3757.0 174.055069 136957.0 177.054688 968372.0 181.085846 88654.0 186.054688 20459.0 187.032486 62278.0 188.016235 13541.0 189.066284 13290.0 194.027954 24310.0 194.072266 33132.0 205.06424 14077.0 207.079544 3667.0 209.083221 12216.0 215.027328 123359.0 216.605301 3195.0 217.097473 32283.0 222.067596 150351.0 233.037811 75646.0 233.062149 5257.0 235.075806 3729.0 237.090195 224434.0 244.042786 61736.0 248.044022 5864.0 250.062119 60580.0 252.101776 579206.0 261.069 315110.0 261.101257 5804.0 261.115448 4055.0 263.071198 14136.0 265.085938 324878.0 280.096649 170607.0 297.059143 3664.0 301.674225 2906.0 309.111786 526723.0 322.053833 25724.0 326.138367 322847.0 329.636963 3701.0 331.734497 2956.0 339.080078 25399.0 368.095398 96936.0 380.505585 3302.0 385.121399 396556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119264 PEPMASS=383.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxy-3-methoxyphenyl)-4-phenyl-2-thioxo-1,3,6-trihydropyrimidine -5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(c2ccccc2)N=C(S)NC1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C20H20N2O4S/c1-3-26-19(24)16-17(12-7-5-4-6-8-12)21-20(27)22-18(16)13-9-10-14(23)15(11-13)25-2/h4-11,18,23H,3H2,1-2H3,(H2,21,22,27) INCHIAUX=NCLGVWTUJZAGRW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119264 SCANS=16829 57.975231 953545.0 65.780289 2750.0 70.743446 2122.0 80.880234 3136.0 92.896606 2562.0 104.324783 2677.0 113.394371 2314.0 144.044769 3172.0 158.02533 3066.0 160.016937 12278.0 169.040512 5916.0 175.040039 3053.0 233.071045 2475.0 233.299347 2427.0 235.06459 4177.0 261.067108 4340.0 281.527252 2424.0 292.099335 10411.0 293.082397 12098.0 295.268433 2425.0 308.092316 26338.0 324.124786 27459.0 334.096039 5078.0 349.119812 39241.0 383.000671 2588.0 383.107452 10802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119265 PEPMASS=360.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C19H21NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=MUZUXRFKLNSQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119265 SCANS=16830 51.02354 3782.0 53.002819 3254.0 53.039108 87170.0 54.959278 2887.0 55.01844 7394.0 55.054722 5427.0 65.039047 51430.0 66.046783 14814.0 66.479698 3683.0 67.01796 5550.0 67.05481 21795.0 68.026154 5252.0 68.997307 13544.0 69.033859 17728.0 71.049454 7197.0 75.044357 16750.0 77.038887 6174.0 78.046799 7392.0 79.012962 3259.0 79.054558 316391.0 80.062813 3983.0 81.033768 208012.0 81.070152 143383.0 82.041733 4763.0 83.049316 17748.0 85.028664 12323.0 91.054237 17762.0 92.025711 7724.0 92.381866 3662.0 93.033691 22990.0 94.041473 50698.0 95.049347 60251.0 96.057083 153321.0 97.02816 5063.0 97.064796 6483.0 98.036118 4001.0 99.044228 5369.0 103.054329 3875.0 104.292236 3510.0 105.044853 6498.0 106.040894 5328.0 107.012756 4735.0 107.049438 22493.0 108.057037 48394.0 109.028618 34843.0 109.064827 215717.0 111.043694 5300.0 111.080498 58039.0 113.023407 35038.0 113.059738 48289.0 120.080887 64420.0 121.028481 35426.0 122.036217 206104.0 123.044167 18506.0 124.051903 326811.0 125.05957 5303.0 126.030724 4591.0 127.039093 6836.0 128.046829 60760.0 135.043839 5586.0 136.21373 3701.0 137.023376 76630.0 139.075348 482577.0 141.018433 62946.0 141.05397 3477.0 143.070343 20671.0 151.038727 78965.0 152.046783 708991.0 155.03389 4048.0 156.041763 129372.0 167.070847 7052.0 170.056595 7391.0 171.066742 5672.0 180.041458 7229.0 184.036774 53532.0 185.081207 34846.0 195.065186 4761995.0 349.185516 3428.0 360.142334 3965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119266 PEPMASS=358.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C19H21NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=MUZUXRFKLNSQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119266 SCANS=16831 51.340839 2578.0 65.002739 3166.0 65.975983 2154.0 66.753601 2758.0 73.966972 2726.0 81.034042 3019.0 92.392578 3550.0 97.028923 3501.0 98.773613 3165.0 102.034683 14268.0 109.028618 8893.0 110.000397 10534.0 118.067177 3002.0 125.024323 10905.0 125.995628 17238.0 137.024109 45250.0 137.995392 21580.0 141.019043 4632.0 146.061035 5626.0 147.044724 65132.0 150.019012 3776.0 152.011093 3285.0 153.019073 37705.0 153.055145 22682.0 153.990585 5896.0 155.035065 9209.0 168.042358 4734.0 178.014328 82600.0 178.031326 4288.0 181.690994 2784.0 192.030258 6007.0 193.037674 305807.0 195.053009 3953.0 206.045853 2661.0 208.061279 189798.0 210.07695 155465.0 236.093796 3502.0 241.088043 2780.0 252.043182 16553.0 267.066315 5759.0 269.069855 12333.0 283.086548 6146.0 284.093292 3605.0 298.108826 13054.0 299.116119 12924.0 314.13974 340133.0 358.129486 899635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119267 PEPMASS=382.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C19H21NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=MUZUXRFKLNSQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119267 SCANS=16832 51.986031 2346.0 85.979919 2251.0 92.382477 3406.0 93.709343 2774.0 116.349693 2522.0 118.657402 3056.0 136.217621 3034.0 142.062805 15339.0 178.467682 2710.0 195.06543 24675.0 235.056763 19866.0 365.461426 2859.0 382.125946 1119807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119268 PEPMASS=717.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-phenyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C19H21NO6/c1-24-15-10-13(11-16(25-2)17(15)26-3)18(21)20-14(19(22)23)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=MUZUXRFKLNSQTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119268 SCANS=16833 63.84079 3550.0 65.002907 4671.0 82.418747 3210.0 92.399223 3513.0 93.034286 4166.0 97.029297 3748.0 102.034447 8553.0 104.307678 4272.0 106.692093 3569.0 109.029228 6264.0 110.000618 16078.0 114.538498 3603.0 125.024246 16783.0 125.996147 25341.0 137.024506 39366.0 137.995621 34040.0 141.019455 5516.0 147.044983 48769.0 153.019226 44348.0 153.055939 44165.0 153.990448 14407.0 155.035217 5133.0 159.946884 3482.0 167.03447 6041.0 168.042709 6721.0 169.014435 3623.0 178.014648 63214.0 192.030228 6122.0 193.038208 306613.0 208.061615 364540.0 210.077194 69460.0 242.057709 4589.0 252.042725 14394.0 267.065918 21263.0 269.070251 13123.0 283.084259 7497.0 284.092743 7080.0 294.804871 4256.0 298.110168 16320.0 314.139862 104513.0 358.129791 2338500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119269 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119269 SCANS=16834 55.018311 82121.0 55.05479 79561.0 57.033852 16956.0 57.07037 29820.0 57.373081 13954.0 65.038818 70590.0 67.054604 631635.0 69.033897 116228.0 69.070236 418862.0 71.049477 402541.0 73.947311 20597.0 77.37368 15855.0 79.049179 25595.0 79.054443 749123.0 81.070053 948092.0 83.049309 814314.0 83.085716 76733.0 85.064941 1992949.0 91.054283 692441.0 93.069878 1028370.0 93.076622 34342.0 95.049553 136052.0 95.085548 1300228.0 97.064781 7728317.0 98.556633 15124.0 99.043907 97952.0 99.080322 33710.0 103.053917 28069.0 105.069778 1509497.0 107.049088 155611.0 107.085381 1324173.0 109.064636 485238.0 109.101044 509571.0 111.079979 176735.0 113.096008 18562.0 115.054283 78947.0 117.069748 374509.0 119.085403 1480723.0 121.064629 513853.0 121.100998 619717.0 123.080276 1485701.0 123.116302 104320.0 125.095978 21668.0 128.06163 36379.0 129.069839 174824.0 130.07785 27374.0 131.085297 890295.0 133.064667 94794.0 133.100998 1241595.0 135.080261 3432007.0 135.116501 387575.0 137.059891 126072.0 137.095932 3047683.0 139.111694 27640.0 141.069931 61928.0 142.07753 116641.0 143.085388 490763.0 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269.18985 275307.0 275.162994 109295.0 281.189148 103663.0 281.225128 66823.0 283.206512 125949.0 285.220703 631604.0 291.209961 249952.0 299.199249 28742.0 309.220398 1835105.0 327.230957 4611792.0 345.241577 12166945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119270 PEPMASS=345.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119270 SCANS=16835 53.03912 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137.096039 1270794.0 137.870712 7263.0 141.070236 10899.0 142.077332 52275.0 143.08548 217645.0 144.093018 43000.0 145.065292 11389.0 145.101074 449619.0 147.080521 122652.0 147.103989 13060.0 147.116669 334070.0 149.096024 152043.0 149.132553 76393.0 151.11171 70771.0 154.650452 8608.0 155.085312 56322.0 156.093567 61212.0 157.10112 292095.0 158.108353 50683.0 159.080353 58822.0 159.116699 438686.0 160.087692 9216.0 161.096054 212516.0 161.110931 9546.0 161.132248 180070.0 163.111633 139609.0 163.147675 30003.0 164.482269 7496.0 167.085129 10993.0 168.093216 10506.0 169.101212 150080.0 170.108353 14701.0 171.080933 10380.0 171.116638 290751.0 173.096298 93120.0 173.132339 334115.0 173.149261 11724.0 175.111664 216565.0 175.148529 90081.0 177.10965 14069.0 177.127228 350105.0 179.085052 10388.0 179.144318 8673.0 181.100784 42942.0 182.109283 32456.0 183.116455 155011.0 184.124969 9822.0 185.095703 35935.0 185.132431 198938.0 187.111618 141658.0 187.147858 115127.0 188.118408 13371.0 189.127319 270288.0 189.161774 13986.0 191.143158 98203.0 193.158966 11412.0 194.108826 9147.0 195.116745 92353.0 196.124527 38506.0 197.098755 10243.0 197.132187 134725.0 198.140533 8151.0 199.111389 46358.0 199.147522 137023.0 201.12793 52004.0 201.163681 92352.0 203.142624 101791.0 205.157944 34041.0 206.109344 9230.0 207.115692 16422.0 209.132385 84730.0 210.139542 11519.0 211.111908 9123.0 211.147552 131600.0 211.924484 9621.0 213.126968 46587.0 213.163651 98958.0 214.135666 12656.0 215.142578 87743.0 217.159271 53784.0 219.17308 16796.0 220.12384 12821.0 221.132446 33636.0 223.148727 59434.0 224.156662 9280.0 225.126831 40626.0 225.163544 159449.0 227.143204 66423.0 227.179092 67708.0 229.158173 42997.0 231.174042 99136.0 235.147293 37641.0 236.155487 11852.0 237.162369 13922.0 239.142212 48375.0 239.178101 52637.0 241.158356 83819.0 243.174301 130482.0 245.161438 7432.0 245.189514 57438.0 249.163406 14730.0 251.178864 106574.0 253.158707 107344.0 255.173233 9567.0 257.153595 49080.0 257.188934 37592.0 265.196075 26779.0 267.173889 69607.0 267.210083 160999.0 269.18924 162791.0 275.164032 35489.0 281.189789 59507.0 281.225891 32814.0 283.204834 70934.0 285.184845 14770.0 285.220673 336859.0 291.20993 114483.0 299.198273 10396.0 309.220703 906065.0 327.231262 2217432.0 345.241913 5774126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119271 PEPMASS=389.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119271 SCANS=16836 57.309792 2513.0 92.995163 3151.0 104.305 3676.0 112.272614 2188.0 136.235123 2384.0 146.986374 2917.0 167.748932 2448.0 209.090897 9776.0 254.986618 3961.0 304.982361 18487.0 328.984619 3686.0 368.980927 3872.0 388.986603 5546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119272 PEPMASS=327.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119272 SCANS=16837 52.04932 2346.0 55.018311 3378.0 55.054562 10944.0 66.227463 2640.0 67.054573 38510.0 69.033661 5456.0 69.070122 24123.0 70.447006 2504.0 71.049599 24688.0 76.439667 2389.0 79.054359 33832.0 81.070053 55754.0 83.04409 4246.0 83.049309 50355.0 83.085693 3090.0 84.960228 2816.0 85.064919 86713.0 91.054207 34601.0 93.069946 51181.0 95.049072 10026.0 95.085548 67291.0 97.064796 190581.0 98.984169 124959.0 105.069847 58266.0 107.085373 66989.0 109.064659 17045.0 109.101059 35038.0 111.080276 5447.0 117.069603 14039.0 119.085533 81984.0 121.064659 28396.0 121.101059 30797.0 123.080368 46591.0 123.116821 3885.0 128.061737 2935.0 129.069824 11293.0 131.085526 45636.0 133.064255 3985.0 133.101212 52571.0 135.080353 114705.0 135.11644 13509.0 137.084869 3735.0 137.096069 66254.0 142.077621 6542.0 143.085541 31210.0 144.092911 4124.0 145.101349 62974.0 147.080032 11133.0 147.116653 36793.0 149.095917 17866.0 149.132339 4695.0 151.111725 4124.0 155.085571 15017.0 156.093246 14286.0 157.10112 50000.0 159.078979 4980.0 159.116592 54598.0 161.096115 34002.0 161.132294 22380.0 163.111069 17757.0 165.12674 3082.0 167.084335 3384.0 169.10141 33946.0 170.108963 4084.0 171.080276 4191.0 171.116455 50060.0 173.09581 14479.0 173.132111 32930.0 174.991882 16729.0 175.111664 37940.0 175.14798 4906.0 177.127716 23602.0 177.142044 2800.0 181.10051 11540.0 183.117096 33111.0 185.131943 32575.0 187.111908 28788.0 187.147552 11741.0 189.127289 49953.0 191.142426 12013.0 194.109177 2990.0 195.116699 15243.0 196.124725 8375.0 197.131683 17628.0 199.110703 3029.0 199.147217 20761.0 201.126556 10682.0 201.162598 3013.0 203.142578 16743.0 207.116165 3884.0 209.131943 16367.0 210.14064 3832.0 211.148315 19681.0 213.126999 3522.0 213.163712 5307.0 215.142914 13339.0 217.157913 3387.0 221.133301 3445.0 222.139252 4066.0 223.148285 11256.0 225.127914 6028.0 225.163818 32094.0 227.142395 12580.0 227.178162 5164.0 229.158295 3714.0 231.173264 3472.0 235.148621 4988.0 236.157715 2538.0 237.163422 3707.0 239.143082 5594.0 239.178741 5780.0 241.157867 12709.0 243.174286 19391.0 245.19017 3372.0 249.163879 4144.0 251.17897 21454.0 253.157791 12747.0 257.156342 3184.0 257.189026 4820.0 262.927032 5105.0 265.192688 3730.0 267.172821 11948.0 267.210083 18179.0 269.189636 34177.0 281.190247 6003.0 281.224121 3340.0 283.203827 9285.0 285.220367 31040.0 291.210449 17596.0 299.201477 4999.0 309.220612 129188.0 312.204468 3663.0 327.231293 792755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119273 PEPMASS=327.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119273 SCANS=16838 51.619289 2423.0 51.882679 2645.0 53.03894 3875.0 55.018269 4455.0 55.054642 5865.0 55.448219 2428.0 60.268978 2534.0 65.03904 3209.0 67.054527 39217.0 69.033684 14770.0 69.07019 27276.0 71.049507 28381.0 73.805557 2885.0 79.05442 37108.0 81.065086 3988.0 81.070068 73449.0 83.044083 3654.0 83.049316 69599.0 83.085548 5619.0 85.064987 137498.0 91.049347 2721.0 91.05439 39977.0 93.070053 66541.0 93.952789 2700.0 95.049072 6342.0 95.085564 82373.0 97.064789 257893.0 98.984093 97247.0 99.080101 3231.0 105.069771 95930.0 107.048622 3265.0 107.085426 91754.0 109.064529 27971.0 109.101196 42861.0 111.080208 4880.0 115.054039 5868.0 117.069748 23962.0 119.076393 5108.0 119.085472 113075.0 121.064568 37318.0 121.100868 37288.0 123.080322 57368.0 123.11657 5212.0 128.061996 3571.0 129.069504 21173.0 130.07724 5031.0 131.085342 79500.0 133.064499 14747.0 133.101196 72330.0 135.080276 143060.0 135.116516 20908.0 136.192932 3235.0 137.084793 5420.0 137.095917 92669.0 141.069656 3233.0 142.077499 14555.0 143.085251 54233.0 144.092514 4866.0 144.487259 3090.0 145.101013 78005.0 147.080673 22126.0 147.116577 42268.0 149.096268 25804.0 149.132446 6368.0 151.111237 12463.0 155.085419 15881.0 156.093094 17481.0 157.100983 60929.0 159.079865 11287.0 159.116699 73206.0 161.096558 42693.0 161.131912 24952.0 163.111496 27958.0 169.101013 50900.0 170.108734 12670.0 171.116562 74167.0 172.124451 3253.0 173.095978 18931.0 173.132401 53747.0 174.991409 10712.0 175.111588 38654.0 175.148102 6959.0 176.11882 3084.0 177.126846 30524.0 181.101044 16731.0 182.108429 13581.0 183.11673 43273.0 185.095032 11106.0 185.132233 43790.0 187.111526 44297.0 187.147232 13434.0 189.127106 67565.0 191.143265 15271.0 193.410767 3323.0 195.116196 21804.0 196.124512 6605.0 197.132416 24344.0 198.239609 3662.0 199.112183 6502.0 199.14798 28632.0 201.12709 14710.0 201.16333 3898.0 203.142975 21412.0 206.108932 4634.0 207.116257 6213.0 209.133392 28986.0 211.147903 30736.0 213.127243 11262.0 213.162796 6754.0 215.14212 14566.0 217.157639 5426.0 221.131317 5616.0 223.147934 14517.0 225.127014 13080.0 225.162766 34729.0 227.142654 13037.0 227.179642 6944.0 229.1577 11082.0 231.174744 4738.0 235.146866 6401.0 237.161285 4085.0 239.141998 12155.0 239.178452 4792.0 241.15802 13272.0 242.165833 3087.0 243.175293 29191.0 245.189133 6452.0 249.162521 4720.0 251.178589 27807.0 253.157593 23869.0 265.194763 6790.0 267.175568 7644.0 267.209991 24628.0 269.189484 32328.0 281.189911 10339.0 281.223175 3585.0 283.204865 4836.0 285.189484 4022.0 285.221222 30183.0 291.209045 18092.0 297.184387 10984.0 299.200104 6316.0 309.220581 170077.0 312.205719 4250.0 327.231079 1026852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119274 PEPMASS=389.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119274 SCANS=16839 53.233879 2176.0 54.877659 1943.0 74.536011 2044.0 82.389442 2941.0 92.366623 3832.0 93.001389 3981.0 95.720306 2342.0 106.321121 2184.0 119.056519 3281.0 122.701393 2127.0 126.072563 2386.0 152.693192 2172.0 170.296875 2443.0 184.950684 3436.0 215.186829 2456.0 374.382935 2457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119275 PEPMASS=379.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119275 SCANS=16840 60.408642 2046.0 68.995453 2597.0 73.967377 2338.0 82.412323 2795.0 87.191093 2335.0 92.995148 4206.0 118.670113 2530.0 118.966133 10675.0 130.992172 3991.0 144.333817 2375.0 146.961273 126898.0 158.498535 2808.0 174.956161 153618.0 230.986237 5078.0 242.943619 46627.0 242.986542 4248.0 277.379974 2448.0 309.980072 3228.0 311.17038 3247.0 358.976288 3300.0 378.980652 39252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119276 PEPMASS=379.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=medrysone CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C INCHI=InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 INCHIAUX=GZENKSODFLBBHQ-ILSZZQPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119276 SCANS=16841 58.077469 2105.0 60.166111 2440.0 64.551163 2311.0 66.732918 2976.0 66.871323 2545.0 69.093132 2359.0 84.141449 2430.0 92.36792 2617.0 118.636093 2419.0 118.966331 19904.0 141.203064 2282.0 146.961304 308982.0 173.417404 2573.0 174.956192 382968.0 175.959091 2953.0 195.822647 2550.0 242.943863 114149.0 250.562805 2472.0 306.357056 3359.0 310.932281 4173.0 313.936493 2877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119277 PEPMASS=349.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-methylphenyl)methylthio]-9-phenylhydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C19H16N4OS/c1-13-7-5-6-8-14(13)11-25-19-22-16-17(20-12-21-18(16)24)23(19)15-9-3-2-4-10-15/h2-10,12H,11H2,1H3,(H,20,21,24) INCHIAUX=ZORGHBRGZDFFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119277 SCANS=16842 51.023418 10713.0 53.03907 47227.0 77.03875 4785.0 79.054497 202397.0 81.033463 4781.0 95.049217 17903.0 103.054138 132655.0 105.069847 4431063.0 108.030983 2848.0 118.651573 3130.0 210.939819 3800.0 218.038681 3998.0 245.048706 49207.0 349.111053 565359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119278 PEPMASS=371.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-methylphenyl)methylthio]-9-phenylhydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C19H16N4OS/c1-13-7-5-6-8-14(13)11-25-19-22-16-17(20-12-21-18(16)24)23(19)15-9-3-2-4-10-15/h2-10,12H,11H2,1H3,(H,20,21,24) INCHIAUX=ZORGHBRGZDFFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119278 SCANS=16843 53.215359 2853.0 55.659931 2565.0 57.740749 2550.0 73.948318 3543.0 75.861977 2800.0 83.982239 2461.0 104.282089 2683.0 105.069771 40392.0 106.382713 2677.0 115.888023 2744.0 136.202393 3151.0 173.718445 3576.0 211.332886 2897.0 219.423935 3003.0 265.014984 164830.0 266.022644 132274.0 267.030609 6581.0 309.193451 2645.0 371.093079 2590347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119279 PEPMASS=347.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-methylphenyl)methylthio]-9-phenylhydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C19H16N4OS/c1-13-7-5-6-8-14(13)11-25-19-22-16-17(20-12-21-18(16)24)23(19)15-9-3-2-4-10-15/h2-10,12H,11H2,1H3,(H,20,21,24) INCHIAUX=ZORGHBRGZDFFOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119279 SCANS=16844 52.84005 2229.0 56.804001 2455.0 57.501282 2412.0 57.975182 97484.0 65.014023 4865.0 68.995407 28218.0 73.954727 4180.0 76.042122 2564.0 104.288567 2691.0 108.990608 2755.0 112.985573 11993.0 118.993019 3201.0 133.902786 2482.0 141.045929 78497.0 142.041336 21780.0 168.989792 3103.0 183.043823 99327.0 184.051788 28818.0 192.989487 3122.0 202.405716 2497.0 204.135147 2248.0 209.047073 5347.0 211.062424 51147.0 214.008255 41869.0 241.019012 491717.0 242.026855 1087345.0 243.036484 2668.0 247.571548 2678.0 278.987732 3391.0 280.983643 4567.0 285.809021 2941.0 306.981567 5950.0 346.976227 17971.0 347.097137 222094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119280 PEPMASS=321.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=vulpinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 INCHI=InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+ INCHIAUX=OMZRMXULWNMRAE-BMRADRMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119280 SCANS=16845 67.81179 2693.0 93.03437 220528.0 101.039581 486955.0 108.058098 2732.0 112.979668 2831.0 117.034523 977555.0 121.029343 53021.0 145.029266 62129.0 189.07103 141226.0 193.065796 11006.0 217.065826 45643.0 219.08139 58667.0 221.060806 112545.0 233.096985 25099.0 234.068542 747988.0 236.737564 2821.0 249.092026 554227.0 262.063416 182205.0 277.086761 59103.0 321.076782 1712274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119281 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vulpinic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 INCHI=InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+ INCHIAUX=OMZRMXULWNMRAE-BMRADRMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119281 SCANS=16846 50.03281 2605.0 61.456989 2601.0 75.026497 3217.0 89.038643 152930.0 93.036781 6200.0 104.290604 3814.0 105.033363 65196.0 117.024078 5085.0 117.033333 116243.0 129.033173 21619.0 145.028244 166993.0 146.031693 3831.0 157.027939 15875.0 177.069809 11758.0 178.0513 3854.0 178.077484 357954.0 179.085251 480044.0 189.069412 120843.0 190.077438 3348.0 191.085175 15172.0 206.07312 4949.0 207.08017 3126326.0 207.851959 4396.0 217.064407 103127.0 218.072937 3434.0 235.074722 267338.0 245.058884 32547.0 263.069702 1559205.0 273.40332 2851.0 291.064392 464789.0 323.090607 125371.0 323.155914 4899.0 323.274353 16063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119282 PEPMASS=345.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vulpinic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1O)c1ccccc1 INCHI=InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,20H,1H3/b17-15+ INCHIAUX=OMZRMXULWNMRAE-BMRADRMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119282 SCANS=16847 51.149681 2305.0 57.015362 2023.0 74.25972 2178.0 105.069443 2899.0 119.085487 2666.0 210.144653 4161.0 220.627289 2296.0 222.114365 2286.0 285.183929 3583.0 287.995331 2708.0 345.07251 183660.0 345.20459 2887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119283 PEPMASS=420.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methoxyphenyl)ethyl]-2-(4,6,9-trimethyl-2-oxofurano[3,2-g]chromen-3-yl )acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CCN=C(O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O INCHI=InChI=1S/C25H25NO5/c1-14-13-30-23-16(3)24-19(11-18(14)23)15(2)20(25(28)31-24)12-22(27)26-10-9-17-7-5-6-8-21(17)29-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,27) INCHIAUX=KYSCSIRRSFCLNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119283 SCANS=16848 55.018211 4289.0 69.468674 3442.0 70.902397 3754.0 79.054466 8445.0 90.723709 3012.0 91.054237 6035.0 92.375793 4614.0 103.053947 5840.0 104.283653 4058.0 105.069847 60731.0 115.054604 5764.0 120.056557 6645.0 128.062027 19994.0 129.069992 79006.0 130.035904 4466.0 135.080414 229747.0 136.20813 3586.0 141.069901 77930.0 142.077652 151473.0 143.085434 8522.0 152.062286 15713.0 152.106842 63119.0 153.070175 34798.0 154.07756 212003.0 155.085648 13368.0 157.064987 7028.0 157.10112 180496.0 167.085526 53593.0 168.093018 4585.0 169.064056 6881.0 169.101013 28352.0 170.072525 69191.0 178.077118 7334.0 179.085861 5730.0 181.064606 16581.0 182.072418 93403.0 185.095978 265276.0 195.063477 8553.0 195.082077 11373.0 196.069016 6323.0 197.096649 41915.0 198.067627 67998.0 199.075638 5587.0 213.090881 1744039.0 226.062927 4948.0 240.123123 7798.0 241.085678 8346576.0 242.053925 13067.0 267.944092 4350.0 269.080536 3502136.0 347.927124 3729.0 420.179901 148576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119284 PEPMASS=442.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2-methoxyphenyl)ethyl]-2-(4,6,9-trimethyl-2-oxofurano[3,2-g]chromen-3-yl )acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1CCN=C(O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O INCHI=InChI=1S/C25H25NO5/c1-14-13-30-23-16(3)24-19(11-18(14)23)15(2)20(25(28)31-24)12-22(27)26-10-9-17-7-5-6-8-21(17)29-4/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,27) INCHIAUX=KYSCSIRRSFCLNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119284 SCANS=16849 81.431351 3447.0 92.37339 3958.0 157.96553 3339.0 168.160767 3555.0 264.075195 3928.0 388.693451 3649.0 442.161957 5123213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119285 PEPMASS=285.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methyl-2-[4-benzylpiperazinyl]-3-hydropyrimidin-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(N2CCN(Cc3ccccc3)CC2)n1 INCHI=InChI=1S/C16H20N4O/c1-13-11-15(21)18-16(17-13)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,17,18,21) INCHIAUX=AQSRLOWDIDQDBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119285 SCANS=16850 50.172039 2868.0 60.743172 3068.0 61.806252 2664.0 65.038887 73695.0 67.018257 4147.0 68.049721 13713.0 69.008614 4877.0 69.033829 6020.0 69.044952 22222.0 70.065567 25840.0 73.955643 3587.0 82.401901 3577.0 84.044479 123147.0 86.071487 26705.0 86.155533 2842.0 91.054237 3506932.0 96.044113 4676.0 101.027153 2864.0 105.069366 4443.0 108.055092 11718.0 109.031723 5538.0 109.039436 95640.0 109.075829 6891.0 110.059952 54705.0 110.068832 4608.0 110.070419 3947.0 111.055054 30538.0 112.050552 7314.0 117.069794 30570.0 126.065903 130524.0 134.096085 117039.0 135.055099 18921.0 138.066071 20301.0 145.532318 3360.0 149.058273 5640.0 150.065887 167478.0 152.081573 2909150.0 160.111938 36414.0 165.077179 3870.0 176.081467 39255.0 178.097107 249769.0 180.112747 106703.0 192.099487 3745.0 193.107971 93247.0 236.734177 3603.0 242.128311 43536.0 285.170197 2095539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119286 PEPMASS=307.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methyl-2-[4-benzylpiperazinyl]-3-hydropyrimidin-4-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(N2CCN(Cc3ccccc3)CC2)n1 INCHI=InChI=1S/C16H20N4O/c1-13-11-15(21)18-16(17-13)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,17,18,21) INCHIAUX=AQSRLOWDIDQDBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119286 SCANS=16851 50.467751 2175.0 81.652283 2539.0 82.401108 2626.0 92.377296 2341.0 136.212921 2643.0 157.970123 2979.0 170.176315 2389.0 174.063644 3405.0 197.111588 2267.0 255.63063 2421.0 307.151855 602102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119287 PEPMASS=468.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oxethazaine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119287 SCANS=16852 56.050011 499600.0 58.065632 127182.0 65.038887 5489.0 72.044807 531653.0 73.895508 4219.0 74.06044 5188103.0 86.06031 1710056.0 88.075996 8324.0 91.054428 1058860.0 92.361023 3431.0 93.540573 3927.0 97.076027 5455.0 101.070992 60885.0 104.271156 4693.0 105.069862 68037.0 105.736572 3702.0 115.086632 259911.0 127.086411 15268.0 132.065582 7083.0 133.101212 102998.0 134.673676 4024.0 143.081589 26693.0 144.644653 4566.0 145.097183 5540129.0 164.143265 98614.0 168.337051 4918.0 173.09227 20423.0 186.123566 28506.0 186.552353 3897.0 204.134293 1352002.0 277.190826 1110279.0 305.184601 7021.0 336.227692 661712.0 424.792938 4048.0 468.321777 1306633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119288 PEPMASS=490.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oxethazaine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3 INCHIAUX=FTLDJPRFCGDUFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119288 SCANS=16853 50.815029 2865.0 60.120289 3597.0 68.794373 2996.0 80.010933 16141.0 83.098358 3243.0 94.595467 3068.0 95.034309 25927.0 96.042053 12633.0 107.385094 4261.0 109.037621 3303.0 123.05265 31565.0 127.02372 3257.0 150.480942 3327.0 153.063782 23251.0 165.099289 7999.0 167.079788 7170.0 180.07399 18600.0 183.100815 3525.0 195.074738 17276.0 195.110397 291833.0 208.105743 13846.0 210.770187 4092.0 222.121613 75994.0 226.116104 1754447.0 252.132874 4407.0 269.163391 13753.0 303.211823 3369.0 327.169495 4019.0 354.215332 33040.0 358.209503 236541.0 379.149811 3395.0 422.073334 4339.0 436.020508 4611.0 467.058014 4701.0 487.506683 6449.0 490.303772 4904334.0 493.123993 5449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119289 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbo nitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O3/c1-3-10-14-13(8-4-5-11(21)12(6-8)22-2)9(7-17)15(18)23-16(14)20-19-10/h4-6,13,21H,3,18H2,1-2H3,(H,19,20) INCHIAUX=GCFBQCLCBDJAGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119289 SCANS=16854 52.22757 5355.0 56.050201 34972.0 59.94252 5502.0 59.949429 5764.0 67.054443 6035.0 67.831299 7021.0 68.013657 10000.0 71.060753 183124.0 71.064949 8499.0 78.034363 14704.0 79.02916 47640.0 80.013512 10144.0 80.049797 11445.0 85.040161 14515.0 89.038849 6342.0 91.029648 9391.0 91.054283 54092.0 92.049713 6187.0 93.033852 6555.0 95.04937 10411.0 95.06044 5820.0 96.044609 12839.0 97.039917 73469.0 98.059929 91875.0 103.05481 12978.0 104.049553 11876.0 104.268173 9359.0 105.045242 12653.0 106.028313 7796.0 106.039948 69797.0 106.066742 6554.0 107.02404 9083.0 108.057243 9146.0 109.065071 9740.0 109.075592 6498.0 110.034851 63683.0 111.055679 34595.0 113.070953 105750.0 114.235458 6108.0 115.054314 9748.0 116.049347 69865.0 117.033249 9375.0 117.045288 9554.0 117.070061 9130.0 118.04007 51117.0 118.065498 9528.0 119.048492 8109.0 119.060661 14607.0 120.080833 8623.0 121.052521 12652.0 122.036423 6807.0 123.044312 153411.0 123.055557 111785.0 123.062851 7017.0 124.05217 8895.0 125.060478 16735.0 125.070793 316832.0 130.065445 31856.0 130.077057 7420.0 131.049713 26887.0 131.060349 14072.0 131.072601 6592.0 131.085831 9777.0 132.034775 7262.0 132.044052 54156.0 132.080933 12909.0 133.028458 8643.0 133.052444 57869.0 133.063812 7169.0 134.034958 52888.0 134.060272 55285.0 134.071594 46344.0 135.032013 11113.0 136.050812 34189.0 137.059494 53310.0 138.065979 79805.0 142.028763 12376.0 142.065414 29354.0 143.072983 7008.0 144.019531 26462.0 144.044266 362988.0 144.080536 13492.0 145.028275 96430.0 145.039597 10941.0 145.064209 19375.0 146.060349 30587.0 146.072266 7308.0 147.043808 9902.0 147.055893 22227.0 147.068222 43068.0 147.08046 19854.0 147.091644 21551.0 148.063049 22705.0 148.075058 105849.0 148.09938 6741.0 149.023376 9698.0 149.046936 19209.0 149.060104 48281.0 150.054779 132772.0 152.071259 60762.0 158.047256 26258.0 158.060379 49861.0 158.072693 11905.0 159.055344 60079.0 159.068161 42031.0 159.091751 88069.0 160.039474 9410.0 160.075668 57741.0 161.046341 565350.0 161.070267 265363.0 161.082489 23179.0 162.054321 25352.0 162.06723 45843.0 162.079697 10983.0 164.068573 12901.0 164.082047 101609.0 170.02356 126773.0 170.059631 70159.0 171.054855 25763.0 172.063202 11245.0 172.076218 21456.0 174.053879 144387.0 175.050201 40351.0 175.072952 73288.0 175.089188 24351.0 176.070755 277912.0 176.094589 37711.0 177.041489 20737.0 177.05481 301121.0 178.050491 27364.0 182.060303 7552.0 185.072266 23804.0 186.041443 179786.0 186.077652 80545.0 187.049301 67804.0 187.063538 125160.0 187.086838 274239.0 188.034103 9147.0 188.070602 87897.0 189.07724 1882369.0 190.08287 16496.0 190.098923 71237.0 191.080063 46964.0 192.065552 189355.0 198.055115 45252.0 199.050247 30139.0 200.072052 130069.0 201.065491 227457.0 202.049713 72600.0 202.086334 37482.0 203.044952 73650.0 203.079544 68720.0 203.11763 23032.0 204.053558 151195.0 204.088196 381059.0 205.073761 27353.0 205.097061 28921.0 211.04953 8530.0 213.066193 26011.0 214.072067 67287.0 214.087875 70486.0 215.057861 304856.0 215.081604 1062213.0 216.065231 99384.0 217.060669 226506.0 217.096008 62829.0 218.068237 52621.0 219.076172 485780.0 219.111755 119664.0 220.060471 8244.0 226.03804 11760.0 229.096725 24568.0 230.08078 1174538.0 231.0495 7979.0 231.076447 475075.0 231.111771 79499.0 232.083847 1029473.0 233.09314 42648.0 237.065292 8043.0 241.059921 24331.0 241.096649 6471.0 243.100021 50940.0 247.107361 12356720.0 248.115097 227566.0 252.075577 8803.0 253.084549 11563.0 254.091599 23457.0 258.087585 50343.0 264.077362 6258.0 268.108643 9920.0 271.095581 140849.0 273.110138 33549.0 281.074585 11975.0 281.104095 35298.0 286.118317 309192.0 295.119476 10873.0 296.101776 50049.0 313.128845 5423800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119290 PEPMASS=311.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbo nitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O3/c1-3-10-14-13(8-4-5-11(21)12(6-8)22-2)9(7-17)15(18)23-16(14)20-19-10/h4-6,13,21H,3,18H2,1-2H3,(H,19,20) INCHIAUX=GCFBQCLCBDJAGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119290 SCANS=16855 65.014153 201744.0 83.013412 2880.0 86.731583 2540.0 87.548897 2594.0 89.014473 43744.0 94.96196 2663.0 95.013382 3322.0 108.021797 2930.0 109.02961 31747.0 111.008904 12507.0 115.030144 12103.0 118.966476 11705.0 123.009079 2756.0 124.016617 13408.0 131.062195 3227.0 132.020691 21392.0 132.031357 2440.0 134.024979 19896.0 136.052338 3883.0 138.392944 2338.0 146.037201 2927.0 146.961426 94097.0 149.0242 5080.0 158.036438 4900.0 159.031631 8763.0 159.044495 53016.0 160.052124 52079.0 171.031586 17957.0 174.069458 9029.0 174.956406 117809.0 184.027298 3924.0 185.033218 39323.0 185.050537 8698.0 186.055313 31930.0 187.062851 359733.0 197.072052 3023.0 198.043625 6457.0 201.067963 4387.0 202.074875 9735.0 211.051529 3943.0 212.070511 3578.0 215.045135 4058.0 218.044769 13792.0 223.038788 4905.0 224.047714 4323.0 224.070999 4284.0 225.067856 17520.0 226.075546 3735.0 229.061295 20240.0 230.069794 104247.0 231.05574 8721.0 231.077713 247961.0 236.047821 2801.0 238.03801 10133.0 239.082779 31675.0 240.040573 4431.0 242.94426 10561.0 245.093018 21397.0 251.070007 4988.0 252.078735 30435.0 253.06134 4110.0 267.053284 18648.0 267.081207 3203.0 268.073334 20486.0 269.081055 26168.0 279.089386 5330.0 294.09024 2688.0 295.084015 402308.0 296.091797 362901.0 311.115387 1369502.0 331.496826 2943.0 344.321747 3109.0 489.470673 3156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119291 PEPMASS=335.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbo nitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H16N4O3/c1-3-10-14-13(8-4-5-11(21)12(6-8)22-2)9(7-17)15(18)23-16(14)20-19-10/h4-6,13,21H,3,18H2,1-2H3,(H,19,20) INCHIAUX=GCFBQCLCBDJAGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119291 SCANS=16856 51.139339 2248.0 54.1422 2094.0 64.1446 2043.0 82.388496 3065.0 116.159813 2571.0 170.799347 2228.0 189.747086 2277.0 221.464554 2893.0 335.110931 76740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119292 PEPMASS=399.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[4-(2-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccccc2F)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-15-6-2-4-8-17(15)24-9-11-25(12-10-24)18(26)13-28-20-22-16-7-3-1-5-14(16)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=JEMBKQSZZOKYTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119292 SCANS=16857 52.110451 2774.0 52.739922 3147.0 53.039059 5372.0 55.433571 2662.0 56.049961 13933.0 56.439701 2800.0 66.74826 3471.0 70.065643 23574.0 73.646362 2527.0 73.957336 3113.0 77.0392 3365.0 91.05426 5679.0 95.04921 3703.0 104.0495 22539.0 105.033447 15990.0 117.056152 3007.0 118.065147 6263.0 122.03994 7370.0 124.056099 26783.0 132.044479 1853801.0 136.055832 11695.0 138.071411 469637.0 150.055023 455089.0 150.070282 17432.0 162.000488 14803.0 178.090607 11367.0 179.097824 44917.0 181.113571 1308854.0 190.998566 3849.0 191.027328 399912.0 219.022293 1190225.0 320.92688 3712.0 399.128906 49886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119293 PEPMASS=397.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-[4-(2-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccccc2F)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-15-6-2-4-8-17(15)24-9-11-25(12-10-24)18(26)13-28-20-22-16-7-3-1-5-14(16)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=JEMBKQSZZOKYTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119293 SCANS=16858 57.97525 212541.0 58.293629 3213.0 73.963531 3997.0 90.933372 4727.0 102.034958 53866.0 105.125793 2918.0 112.984779 3389.0 116.038223 11985.0 139.707062 3316.0 145.040604 991635.0 146.024979 5256.0 148.010849 3446.0 161.035355 24353.0 162.001389 20947.0 176.004608 12773.0 176.022049 10747.0 177.012527 6726.0 185.428101 3509.0 189.012695 1768796.0 190.005142 5174.0 190.020401 286194.0 217.007523 1832254.0 312.065948 3128.0 397.113495 1234615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119294 PEPMASS=421.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[4-(2-fluorophenyl)piperazinyl]-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)N1CCN(c2ccccc2F)CC1 INCHI=InChI=1S/C20H19FN4O2S/c21-15-6-2-4-8-17(15)24-9-11-25(12-10-24)18(26)13-28-20-22-16-7-3-1-5-14(16)19(27)23-20/h1-8H,9-13H2,(H,22,23,27) INCHIAUX=JEMBKQSZZOKYTO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119294 SCANS=16859 50.219891 2246.0 50.59586 2785.0 55.050919 2398.0 59.782639 2731.0 66.743469 3130.0 69.818893 2787.0 73.952888 2621.0 75.175217 2953.0 92.377548 2906.0 93.656677 2773.0 102.574371 2587.0 185.399597 2942.0 241.004044 287787.0 282.030457 5489.0 351.210144 2399.0 351.919159 2698.0 421.110107 1539991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119295 PEPMASS=482.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119295 SCANS=16860 55.225922 185570.0 65.179848 184205.0 66.012909 216647.0 68.12159 181920.0 79.957153 15735504.0 80.964996 5361984.0 89.096657 185189.0 94.980652 296899.0 104.327217 266217.0 106.980759 8173302.0 124.007317 8892301.0 139.983536 249333.0 199.716797 190104.0 208.10437 1478738.0 274.055542 202579.0 374.307434 307755.0 416.318207 968236.0 418.329468 270554.0 482.295319 194452384.0 483.304382 252843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119296 PEPMASS=466.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119296 SCANS=16861 50.358551 37819.0 53.039268 56873.0 55.018471 69275.0 55.054909 922057.0 67.054878 2034701.0 69.070488 698055.0 79.054802 1233302.0 81.070427 3951654.0 83.050209 64080.0 83.086067 1062681.0 85.065437 229110.0 91.054733 595349.0 93.070358 2557900.0 95.085953 3611453.0 97.101479 221687.0 105.070251 1016704.0 107.085838 2993675.0 108.011543 918957.0 109.065353 161269.0 109.101486 2108145.0 109.109932 106105.0 111.080704 168002.0 117.070259 57428.0 118.664803 48721.0 119.085617 1049608.0 121.065376 49420.0 121.101288 2531389.0 121.11097 95069.0 123.080719 96241.0 123.117142 411703.0 126.022034 9699705.0 131.08548 485284.0 132.115646 40420.0 133.101196 1321632.0 135.080673 78350.0 135.116776 2759276.0 137.096024 173791.0 137.132156 72163.0 143.08577 180001.0 145.101089 827719.0 147.116699 1138686.0 149.096298 181907.0 149.132401 1448011.0 151.112457 169583.0 157.10141 262236.0 159.116562 944198.0 161.132111 689295.0 163.111664 354297.0 163.148041 687516.0 165.127441 86084.0 171.117477 235094.0 173.132553 433555.0 175.112488 76722.0 175.148026 321309.0 177.127411 700112.0 177.163834 239490.0 183.61615 47645.0 185.132324 227036.0 187.147964 343156.0 189.128204 65517.0 189.163742 482166.0 191.142838 252438.0 194.049164 53793.0 199.148209 244300.0 201.163834 240776.0 203.179871 347387.0 205.158646 85336.0 208.063583 694458.0 208.159988 44195.0 213.163132 545379.0 213.909561 62658.0 215.179657 209699.0 217.195358 207070.0 222.079117 163134.0 227.179428 322267.0 229.194153 55131.0 231.174667 62313.0 234.080078 52225.0 236.094498 69239.0 241.195709 173104.0 248.092789 52473.0 259.206085 70555.0 262.110474 67997.0 276.126678 313055.0 288.125885 95603.0 290.142731 209468.0 302.141693 388437.0 304.158112 198723.0 316.158203 259293.0 318.173004 104661.0 323.272583 1602582.0 330.173706 332409.0 341.283203 3048154.0 344.189758 260034.0 346.024689 46944.0 356.189667 180193.0 358.205658 90555.0 370.205383 330888.0 384.218811 388504.0 466.297974 13678627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119297 PEPMASS=484.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119297 SCANS=16862 51.59679 9047.0 52.746471 11446.0 53.039379 9895.0 55.05492 11626.0 55.777969 8552.0 67.031197 11604.0 67.054947 60985.0 74.544357 10562.0 79.054787 17476.0 81.07029 82844.0 83.086212 14857.0 85.06546 10257.0 91.054733 18775.0 93.07029 59004.0 95.085953 84247.0 105.070343 38733.0 107.085777 90617.0 108.011711 38267.0 109.101738 56754.0 119.085777 41217.0 121.101067 75322.0 126.021988 338515.0 133.101364 62867.0 135.117096 65230.0 136.233917 13723.0 145.101608 39539.0 147.117416 22938.0 149.132599 59404.0 159.11705 21351.0 161.132217 20267.0 163.14798 12047.0 173.132736 11019.0 181.869705 11345.0 201.164581 12319.0 213.163406 16434.0 215.698029 10724.0 323.273682 53793.0 341.284515 110462.0 466.297668 551561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119298 PEPMASS=428.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-6-7-14(27-4)15(8-12)28-5)9-30-20-24-16-17(25(20)3)21-11(2)22-18(16)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=NJWNAPZNQCBEIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119298 SCANS=16863 59.497478 3055.0 61.83448 2946.0 69.033852 23041.0 96.275436 3264.0 104.275291 4168.0 120.044449 16247.0 122.036461 13587.0 135.031464 4717.0 146.14621 3661.0 148.0392 86813.0 148.052139 4257.0 149.046951 129290.0 154.02626 35581.0 163.062515 5954.0 163.075424 49829.0 164.070465 4250268.0 165.054611 42449.0 182.081589 5851.0 197.049454 35983.0 205.097366 16350.0 212.370636 3323.0 217.073975 19444.0 232.096527 4529129.0 273.122314 7759.0 292.149811 3305.0 325.190948 3294.0 428.137817 191638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119299 PEPMASS=450.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-6-7-14(27-4)15(8-12)28-5)9-30-20-24-16-17(25(20)3)21-11(2)22-18(16)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=NJWNAPZNQCBEIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119299 SCANS=16864 52.680779 3112.0 65.819267 2862.0 69.033768 5432.0 120.044922 4161.0 148.039078 34320.0 149.047058 46574.0 154.025925 12611.0 163.074966 29883.0 164.070496 1704684.0 179.952316 2637.0 218.023041 46427.0 219.03096 239801.0 232.096573 920982.0 288.045197 3391.0 314.017487 3941.0 450.120026 2354207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119300 PEPMASS=426.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-10-13(23-19(29-10)12-6-7-14(27-4)15(8-12)28-5)9-30-20-24-16-17(25(20)3)21-11(2)22-18(16)26/h6-8H,9H2,1-5H3,(H,21,22,26) INCHIAUX=NJWNAPZNQCBEIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119300 SCANS=16865 57.790878 2743.0 57.975349 11124.0 68.405952 2413.0 82.406311 2466.0 115.352768 2799.0 118.662552 2313.0 140.781921 2368.0 152.028641 12826.0 157.981445 2957.0 161.04689 5678.0 193.018784 65959.0 193.037323 3035.0 194.026352 275707.0 195.033966 76625.0 203.149124 2381.0 220.53685 3112.0 261.394806 2803.0 272.131989 2442.0 292.390625 2373.0 309.186707 2662.0 333.195862 2842.0 340.738495 2471.0 426.124084 58571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119301 PEPMASS=296.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](6-oxo(3-hydropyridyl))carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21) INCHIAUX=SJWYPBBKAVINBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119301 SCANS=16866 56.05006 9081.0 60.553768 4314.0 66.034309 26024.0 71.013268 4781.0 78.034157 35304.0 79.017952 4415.0 80.013382 16964.0 80.049828 6611.0 82.005241 4037.0 82.41288 4445.0 84.95961 5039.0 91.054192 44661.0 94.028877 144288.0 96.044037 36440.0 96.893738 3879.0 101.229973 3743.0 104.300552 5135.0 112.039528 62466.0 115.054329 63720.0 116.062248 6794.0 117.057327 94944.0 117.069862 185530.0 118.065376 9382.0 121.039619 9277.0 122.023682 2851691.0 124.039322 8843.0 127.026421 23710.0 129.070053 17825.0 130.06517 163169.0 131.073059 32672.0 131.085556 147590.0 132.080948 47264.0 136.31398 3606.0 139.050186 495992.0 141.069565 125148.0 142.065338 28725.0 143.072952 2847995.0 144.080704 32318.0 145.083267 5943.0 146.096375 49188.0 151.0495 63907.0 156.081467 48523.0 157.088638 128546.0 158.09642 20296180.0 165.065826 298049.0 165.090363 5047.0 175.12294 504180.0 184.075623 6631.0 184.419571 5397.0 201.102478 5294.0 261.101471 18250.0 279.111725 89394.0 296.138916 1034681.0 314.647949 4764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119302 PEPMASS=294.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](6-oxo(3-hydropyridyl))carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21) INCHIAUX=SJWYPBBKAVINBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119302 SCANS=16867 50.83984 2257.0 50.907928 2383.0 60.552921 2725.0 60.938808 2297.0 64.669144 2719.0 82.420258 2887.0 92.403 3021.0 94.029694 854340.0 109.017174 4155.0 118.687813 2851.0 119.025101 3371.0 121.040154 2883.0 130.065964 22902.0 135.019714 53106.0 137.03537 566355.0 144.081589 11930.0 149.035339 120667.0 173.108047 331112.0 184.070831 2893.0 294.124847 1795232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119303 PEPMASS=340.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](6-oxo(3-hydropyridyl))carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21) INCHIAUX=SJWYPBBKAVINBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119303 SCANS=16868 57.137711 2282.0 92.393593 2885.0 94.029678 326507.0 104.303139 2564.0 105.304573 2631.0 119.02478 3167.0 130.065933 4536.0 135.01944 13032.0 137.035385 377781.0 137.482224 2744.0 140.815918 2663.0 144.082062 2975.0 149.035629 31395.0 157.997238 2667.0 173.108078 172269.0 209.927216 2560.0 250.965714 2994.0 267.010712 2630.0 268.836426 3195.0 294.124786 1046780.0 294.951447 3168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119304 PEPMASS=318.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(2-methylindol-3-yl)ethyl](6-oxo(3-hydropyridyl))carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C17H17N3O2/c1-11-13(14-4-2-3-5-15(14)20-11)8-9-18-17(22)12-6-7-16(21)19-10-12/h2-7,10,20H,8-9H2,1H3,(H,18,22)(H,19,21) INCHIAUX=SJWYPBBKAVINBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119304 SCANS=16869 66.74791 2519.0 66.891113 2424.0 71.197121 2577.0 76.975563 2526.0 82.405388 2511.0 87.811302 2571.0 92.379791 2623.0 128.276337 2810.0 149.616684 2579.0 216.102432 4255.0 217.108734 3269.0 239.365616 2422.0 282.149017 4195.0 293.574432 2751.0 300.158234 3180.0 318.121124 1781517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119305 PEPMASS=508.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O INCHI=InChI=1S/C29H33NO7/c1-17-24(28(33)37-12-11-36-19-9-7-6-8-10-19)25(18-13-22(34-4)27(32)23(14-18)35-5)26-20(30-17)15-29(2,3)16-21(26)31/h6-10,13-14,25,30,32H,11-12,15-16H2,1-5H3 INCHIAUX=SYSQDCXRTHUHHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119305 SCANS=16870 53.039249 4122.0 91.054283 7493.0 92.385429 3398.0 93.069939 18535.0 99.19593 3548.0 103.053978 4909.0 104.29612 4336.0 121.064751 15515.0 122.060173 28162.0 132.044617 5414.0 133.052307 26104.0 134.060623 3443.0 135.044373 4706.0 150.055038 188127.0 160.039001 12805.0 178.050003 936194.0 188.107224 83986.0 189.115112 22450.0 203.130188 4368.0 204.065918 5708.0 204.101852 38663.0 216.102112 184197.0 216.138947 19421.0 217.146576 23654.0 218.082413 5217.0 221.104767 206807.0 234.112534 3120356.0 260.127258 3272.0 302.870239 3371.0 312.123047 5864.0 326.137817 14008.0 338.139862 6393.0 354.170013 2256878.0 370.165924 29573.0 386.599274 3612.0 466.495941 3800.0 508.200165 34538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119306 PEPMASS=506.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O INCHI=InChI=1S/C29H33NO7/c1-17-24(28(33)37-12-11-36-19-9-7-6-8-10-19)25(18-13-22(34-4)27(32)23(14-18)35-5)26-20(30-17)15-29(2,3)16-21(26)31/h6-10,13-14,25,30,32H,11-12,15-16H2,1-5H3 INCHIAUX=SYSQDCXRTHUHHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119306 SCANS=16871 60.514359 3152.0 65.039238 46341.0 72.301338 2894.0 77.323608 3366.0 82.419617 4001.0 87.000847 3020.0 92.80027 3524.0 92.971817 4444.0 93.034462 4681181.0 95.013527 20051.0 115.076714 3756.0 121.029411 23663.0 123.008629 326024.0 128.0961 3801.0 138.032043 261790.0 139.003647 14649.0 153.055405 154758.0 188.107803 91126.0 232.098221 7147.0 254.116974 24998.0 254.35994 3625.0 266.119781 13128.0 282.114594 31042.0 292.097473 5772.0 294.112579 46308.0 295.083191 11447.0 303.539795 3941.0 309.100464 6857.0 310.108337 61268.0 311.116119 21340.0 320.091827 5712.0 322.109222 20563.0 323.0802 6297.0 337.094208 7610.0 338.10318 144035.0 352.116302 12637.0 352.155884 35989.0 353.12677 97669.0 368.150543 198597.0 397.148621 4213.0 412.176483 197398.0 496.863129 3682.0 506.218536 1195660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119307 PEPMASS=530.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O INCHI=InChI=1S/C29H33NO7/c1-17-24(28(33)37-12-11-36-19-9-7-6-8-10-19)25(18-13-22(34-4)27(32)23(14-18)35-5)26-20(30-17)15-29(2,3)16-21(26)31/h6-10,13-14,25,30,32H,11-12,15-16H2,1-5H3 INCHIAUX=SYSQDCXRTHUHHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119307 SCANS=16872 51.789761 3235.0 54.358158 3641.0 71.972023 3136.0 82.405533 3668.0 85.492973 2981.0 125.649879 3399.0 139.52771 3815.0 169.119202 3425.0 210.293564 6641.0 212.104416 15451.0 234.112595 7042.0 256.094025 7496.0 335.112061 5508.0 342.171021 17436.0 420.043274 4327.0 422.462433 3992.0 514.184387 4873.0 515.19342 17722.0 527.073059 4766.0 530.21521 9036968.0 533.386108 7082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119308 PEPMASS=552.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O INCHI=InChI=1S/C29H33NO7/c1-17-24(28(33)37-12-11-36-19-9-7-6-8-10-19)25(18-13-22(34-4)27(32)23(14-18)35-5)26-20(30-17)15-29(2,3)16-21(26)31/h6-10,13-14,25,30,32H,11-12,15-16H2,1-5H3 INCHIAUX=SYSQDCXRTHUHHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119308 SCANS=16873 50.29306 2447.0 51.871868 2295.0 80.2724 2552.0 83.36187 2602.0 93.034531 97578.0 104.268333 2665.0 107.503387 2324.0 207.96463 8213.0 207.985413 5105.0 312.153839 3325.0 449.148865 3054.0 506.218384 47974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119309 PEPMASS=254.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{3-[(methylsulfonyl)amino]phenyl}prop-2-enoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C11H13NO4S/c1-16-11(13)7-6-9-4-3-5-10(8-9)12-17(2,14)15/h3-8,12H,1-2H3/b7-6+ INCHIAUX=VMCLCMXWSFKFAX-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119309 SCANS=16874 61.552071 2542.0 63.962009 49928.0 66.075233 2294.0 75.008324 10968.0 76.969971 291289.0 79.957077 8796.0 92.383324 3459.0 116.04998 9239.0 118.065804 15100.0 119.049873 9507.0 120.04509 8807.0 130.029465 3785.0 130.065552 4103.0 132.044937 2779.0 143.037872 3247.0 144.045227 41617.0 145.029358 19344.0 146.02533 2773.0 146.06105 4682.0 158.061035 15371.0 160.039124 3326.0 161.047943 30112.0 174.05574 37098.0 175.0634 28286.0 176.035538 54971.0 176.071365 420057.0 177.054962 26383.0 178.050964 4251.0 190.086945 2437.0 206.045609 3970.0 207.054199 4649.0 220.05928 2802.0 254.048981 762830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119310 PEPMASS=256.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{3-[(methylsulfonyl)amino]phenyl}prop-2-enoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C11H13NO4S/c1-16-11(13)7-6-9-4-3-5-10(8-9)12-17(2,14)15/h3-8,12H,1-2H3/b7-6+ INCHIAUX=VMCLCMXWSFKFAX-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119310 SCANS=16875 66.046707 4838.0 77.14093 2355.0 82.387138 2808.0 84.155937 2688.0 84.416878 2417.0 89.038643 43347.0 89.371231 2684.0 90.046692 6479.0 91.054367 5870.0 100.570648 2907.0 104.049301 14324.0 104.271278 3074.0 106.06501 3247.0 116.040947 4330.0 116.049423 84868.0 117.033234 6217.0 117.057198 121696.0 118.041229 73774.0 118.064743 16877.0 119.073036 14162.0 121.064522 4938.0 132.044266 75598.0 132.080643 3367.0 133.028381 17244.0 133.051651 4939.0 134.059952 39981.0 135.043945 11161.0 135.067993 2865.0 141.538177 2781.0 144.044342 171061.0 145.052109 4443678.0 146.059875 210225.0 149.059418 10928.0 158.059769 25667.0 160.039108 27612.0 160.075211 4749.0 161.047058 6095.0 162.054611 13326.0 176.070068 25297.0 177.078308 35331.0 192.111298 2711.0 206.026611 69819.0 209.22879 5735.0 209.247787 3097.0 211.028885 4565.0 224.03717 224214.0 256.063232 260831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119311 PEPMASS=278.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{3-[(methylsulfonyl)amino]phenyl}prop-2-enoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cccc(NS(C)(=O)=O)c1 INCHI=InChI=1S/C11H13NO4S/c1-16-11(13)7-6-9-4-3-5-10(8-9)12-17(2,14)15/h3-8,12H,1-2H3/b7-6+ INCHIAUX=VMCLCMXWSFKFAX-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119311 SCANS=16876 54.811779 1900.0 55.934921 2217.0 62.61919 2151.0 73.946167 3032.0 92.364433 2530.0 96.705544 2312.0 99.669983 2154.0 213.923126 3359.0 278.045502 457489.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119312 PEPMASS=353.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C20H20N2O4/c1-25-16-8-7-11(9-17(16)26-2)18-19-13(10-15(22-18)20(23)24)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-22H,10H2,1-2H3,(H,23,24) INCHIAUX=JLKKXFLIQLNLAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119312 SCANS=16877 57.02282 3502.0 59.884811 2745.0 65.03878 4597.0 74.024017 59052.0 75.04409 4445.0 79.054298 5657.0 80.062157 3983.0 91.05439 18604.0 107.049004 52526.0 108.056488 26436.0 117.057373 7124.0 117.069481 5130.0 118.06498 32983.0 118.635513 4116.0 124.051338 6404.0 130.064987 152093.0 131.073212 12177.0 135.044449 18027.0 136.051804 21404.0 139.075394 13382.0 142.064865 17808.0 143.072952 16109.0 144.080673 524616.0 146.059921 55619.0 147.067703 5358.0 151.075241 1551612.0 154.064804 49147.0 154.571945 3463.0 159.09166 13522.0 163.075684 34926.0 166.085907 68344.0 167.073517 4744.0 169.075745 7550.0 171.091293 64847.0 178.086578 13317.0 180.08075 19718.0 180.101685 21448.0 180.886993 3681.0 188.070251 21928.0 191.073181 14579.0 192.080978 21736.0 193.087997 34445.0 194.096069 13117.0 204.080566 167282.0 205.088593 132569.0 206.096252 120825.0 208.112244 24051.0 215.081009 23032.0 216.080627 15470.0 217.088348 545519.0 218.095932 123132.0 219.104111 5420.0 220.053284 6526.0 220.075409 122734.0 220.112244 13877.0 221.083328 46961.0 222.090881 107633.0 224.091614 28300.0 231.907547 3704.0 232.075241 73535.0 233.08316 825745.0 234.090942 100784.0 235.098846 45493.0 236.106522 575980.0 246.090622 22332.0 247.09874 142418.0 248.106552 1535429.0 249.114517 73216.0 250.085754 351690.0 251.093445 98378.0 260.107849 4005.0 262.085236 26269.0 263.093475 51795.0 264.10144 452485.0 265.109039 108412.0 266.117065 716961.0 278.117157 210724.0 278.152893 6817.0 279.124786 244365.0 280.13269 1593981.0 292.132538 13661.0 294.621033 3412.0 307.140167 4347.0 309.160553 37514.0 318.112457 5073.0 336.122955 5681.0 353.148834 574964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119313 PEPMASS=351.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C20H20N2O4/c1-25-16-8-7-11(9-17(16)26-2)18-19-13(10-15(22-18)20(23)24)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-22H,10H2,1-2H3,(H,23,24) INCHIAUX=JLKKXFLIQLNLAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119313 SCANS=16878 67.585823 2317.0 72.008797 60517.0 72.015762 2431.0 74.950287 2172.0 82.40033 2426.0 84.222778 2263.0 90.684853 2812.0 92.050453 64690.0 92.424202 2432.0 101.740883 2308.0 104.291321 3130.0 108.021683 12657.0 109.029533 23185.0 116.041199 3961.0 116.050499 121751.0 121.029427 2709.0 123.044983 32387.0 136.210968 3134.0 156.069336 9434.0 157.976013 2836.0 167.061264 44390.0 168.043167 3005.0 168.06926 12353.0 169.077393 17421.0 222.077454 14939.0 232.077026 10763.0 235.063263 2694.0 247.063278 3114.0 248.071579 43075.0 250.087357 19159.0 260.07132 29909.0 261.078339 4615.0 262.087585 5834.0 263.094452 4012.0 266.970306 3006.0 274.074646 4215.0 275.094025 2613.0 276.101685 9895.0 277.097748 28266.0 278.118225 3816.0 279.113403 3880.0 289.098389 4734.0 290.119324 4606.0 305.131165 19076.0 307.144989 88911.0 351.134888 45144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119314 PEPMASS=397.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C20H20N2O4/c1-25-16-8-7-11(9-17(16)26-2)18-19-13(10-15(22-18)20(23)24)12-5-3-4-6-14(12)21-19/h3-9,15,18,21-22H,10H2,1-2H3,(H,23,24) INCHIAUX=JLKKXFLIQLNLAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119314 SCANS=16879 52.38092 2800.0 70.544052 2028.0 71.500198 2079.0 72.008652 2520.0 82.398132 2175.0 92.050453 3703.0 116.050758 17368.0 167.061829 2905.0 190.636292 2199.0 209.8862 5807.0 260.07132 2528.0 277.097015 2507.0 307.145203 4191.0 351.133942 25164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119315 PEPMASS=399.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,3-difluorophenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbo xamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc(F)c1F INCHI=InChI=1S/C19H15F5N2O2/c1-10-12(7-8-25-18(27)13-3-2-4-15(20)17(13)21)14-9-11(28-19(22,23)24)5-6-16(14)26-10/h2-6,9,26H,7-8H2,1H3,(H,25,27) INCHIAUX=FCSGXJKHYFRMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119315 SCANS=16880 64.977463 5919.0 70.819588 4032.0 80.0495 6264.0 82.411362 4546.0 91.05407 14669.0 103.053993 24299.0 104.301086 3832.0 109.044487 8311.0 115.054131 50077.0 116.0485 4732.0 117.057281 16621.0 128.061737 115320.0 128.640167 3468.0 129.069595 574340.0 130.064774 47403.0 132.08075 44370.0 133.045151 6082.0 133.064407 5860.0 135.047104 3668.0 135.060089 21676.0 141.01442 372783.0 141.024994 15587.0 141.057053 42178.0 142.064651 6647.0 144.080658 21408.0 145.064667 14703.0 145.088303 189353.0 146.059769 6856.0 148.054825 15032.0 149.075958 22174.0 154.064514 44476.0 155.072479 44470.0 156.080521 491655.0 157.088318 522216.0 158.042374 15283.0 158.05954 152052.0 159.060532 20735.0 160.075531 51871.0 161.063278 180016.0 171.068802 4202.0 172.075226 7325.0 173.083298 113508.0 174.072739 11196.0 174.090881 53296.0 175.036179 19956.0 175.062195 20653.0 175.078552 5948.0 176.086761 217564.0 184.056686 131064.0 184.084885 31638.0 199.036041 6563.0 201.037567 75042.0 202.047226 13976.0 202.065704 76988.0 207.04808 31984.0 214.04686 178011.0 215.070847 35051.0 216.062439 24835.0 222.07164 6428.0 225.051453 52445.0 227.054703 2379300.0 229.068924 5025.0 240.061935 31901.0 241.070374 54283.0 242.078064 10440893.0 254.076523 8070.0 255.084686 50397.0 270.10791 83601.0 276.080353 5220.0 278.082123 7296.0 280.888092 4040.0 281.063477 6415.0 293.107422 20836.0 295.102844 17394.0 296.087341 17315.0 313.1138 148788.0 382.084991 16361.0 399.111389 358262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119316 PEPMASS=397.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,3-difluorophenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbo xamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc(F)c1F INCHI=InChI=1S/C19H15F5N2O2/c1-10-12(7-8-25-18(27)13-3-2-4-15(20)17(13)21)14-9-11(28-19(22,23)24)5-6-16(14)26-10/h2-6,9,26H,7-8H2,1H3,(H,25,27) INCHIAUX=FCSGXJKHYFRMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119316 SCANS=16881 54.66618 2733.0 56.804649 2556.0 66.76339 2746.0 68.995308 3430.0 84.990463 52809.0 85.993423 3446.0 92.410011 2940.0 92.92865 11223.0 92.995529 13820.0 93.014549 36792.0 94.017838 24064.0 106.825684 2385.0 109.76165 2424.0 113.020782 95416.0 114.024178 65567.0 115.027 11430.0 118.567101 2767.0 118.696442 2998.0 130.991959 3205.0 138.298172 2459.0 156.026367 17318.0 157.010651 10334.0 157.029343 20438.0 158.014587 5623.0 158.031036 9175.0 167.924667 2718.0 194.923889 4198.0 197.008301 2496.0 205.349182 2819.0 216.98912 10575.0 266.986328 19619.0 283.06897 5352.0 284.073792 26684.0 285.075836 39574.0 304.982941 3237.0 309.98468 10255.0 332.978119 14050.0 378.980072 26681.0 379.099426 18344.0 398.983337 45524.0 399.104065 988262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119317 PEPMASS=443.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,3-difluorophenyl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carbo xamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccc(F)c1F INCHI=InChI=1S/C19H15F5N2O2/c1-10-12(7-8-25-18(27)13-3-2-4-15(20)17(13)21)14-9-11(28-19(22,23)24)5-6-16(14)26-10/h2-6,9,26H,7-8H2,1H3,(H,25,27) INCHIAUX=FCSGXJKHYFRMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119317 SCANS=16882 65.065857 2178.0 68.995331 4988.0 82.425774 2839.0 84.990593 2880.0 92.995583 4857.0 102.956886 39851.0 112.985626 11430.0 113.020844 10220.0 118.992981 2632.0 159.397018 2521.0 170.944458 10063.0 224.886383 2320.0 238.931503 12308.0 242.985886 4174.0 397.098114 73148.0 422.975922 3204.0 442.979156 18934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119318 PEPMASS=696.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RIFAMYCIN CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 INCHIAUX=HJYYPODYNSCCOU-ODRIEIDWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119318 SCANS=16883 58.476761 3751.0 59.013439 149905.0 73.95224 4602.0 73.957718 4402.0 80.788857 4631.0 83.04966 20814.0 83.99543 3982.0 105.070648 5552.0 107.050217 5842.0 108.045433 4970.0 123.081612 83036.0 125.060333 24038.0 129.367859 4432.0 136.076233 22481.0 136.210312 4877.0 159.045792 8083.0 160.040375 7599.0 162.019714 22207.0 172.077271 5572.0 173.060425 16265.0 175.04039 23523.0 182.061081 5368.0 184.076736 10840.0 186.056763 7897.0 188.034775 5958.0 189.042755 117886.0 190.027908 35499.0 190.047226 4235.0 192.543839 5941.0 198.055832 10125.0 200.037231 6602.0 200.071945 100682.0 201.059372 37958.0 202.051361 74166.0 203.034683 48348.0 203.056274 9010.0 204.066513 25301.0 210.055161 18171.0 213.043411 22916.0 214.027573 4617.0 215.035614 7337.0 216.029297 19446.0 216.06665 164599.0 217.035034 86949.0 218.045914 170462.0 218.082474 5377.0 226.051178 86140.0 227.035141 26530.0 227.05925 40342.0 228.031265 23990.0 228.066666 110903.0 229.03717 122255.0 230.045609 140971.0 231.028198 7304.0 241.051605 4878.0 242.045288 22663.0 243.053131 80920.0 244.029678 22927.0 244.061661 720511.0 245.046936 247986.0 249.028152 98338.0 254.046494 107990.0 255.030807 11896.0 255.055176 34845.0 256.038422 78527.0 257.040955 108589.0 258.053955 58044.0 259.061371 9912.0 270.040955 36095.0 270.884277 7802.0 271.048676 433795.0 272.056824 9058202.0 273.06488 193205.0 274.072296 17409.0 284.068817 21687.0 285.077698 9396.0 288.031616 5846.0 291.06546 6111.0 294.090698 7870.0 295.089264 9437.0 297.075897 7241.0 298.035706 27876.0 298.082214 9849.0 299.044067 10209.0 299.093994 32594.0 305.08139 5434.0 305.118896 9999.0 306.078888 7383.0 308.093506 6691.0 309.07373 5696.0 317.082336 22269.0 318.089355 53234.0 321.074249 7782.0 322.073517 53055.0 331.096863 5920.0 332.095764 27047.0 333.115051 43177.0 334.072296 5785.0 335.091339 10424.0 336.09375 7346.0 337.096527 22487.0 338.070435 5940.0 346.072296 18443.0 348.0867 8459.0 349.107819 5359.0 350.069702 9132.0 351.078217 15753.0 351.124451 25518.0 360.088837 35225.0 361.099274 7977.0 364.082489 101743.0 365.091034 121220.0 366.098297 9492.0 374.102844 29070.0 376.119476 41265.0 376.167969 5008.0 392.116119 7006.0 394.129395 114698.0 422.125519 8686.0 423.133209 10828.0 480.167419 22843.0 481.174683 51986.0 538.207825 6964.0 604.257141 120949.0 636.279724 31208.0 664.276245 40868.0 696.303894 4838004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119319 PEPMASS=720.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RIFAMYCIN CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 INCHIAUX=HJYYPODYNSCCOU-ODRIEIDWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119319 SCANS=16884 55.054699 15782.0 57.033649 4806.0 59.04958 4231.0 67.054466 38550.0 69.033913 6269.0 69.070213 18077.0 79.054558 17431.0 81.070084 30228.0 87.04467 7950.0 91.054253 15425.0 92.367798 5543.0 93.069939 22743.0 95.010483 7611.0 95.049263 21382.0 95.08564 96659.0 97.064873 6987.0 105.06974 20143.0 107.085617 23904.0 109.02623 21797.0 109.064697 39305.0 109.101151 6051.0 111.080498 3969.0 117.069992 3641.0 119.085876 8461.0 121.064636 8243.0 121.101089 15736.0 123.080498 34995.0 131.046188 4568.0 131.086212 3940.0 135.079895 15790.0 135.116943 3994.0 137.096466 3258.0 139.073181 4386.0 145.062531 55559.0 145.101669 6754.0 151.074707 14612.0 163.111328 8198.0 165.088196 13596.0 175.07225 19205.0 177.08815 29675.0 179.104752 5927.0 190.083633 22111.0 191.103363 4997.0 207.09906 6495.0 212.733139 3909.0 215.105286 5727.0 232.06134 4682.0 233.114548 4773.0 242.041367 6615.0 259.059296 6592.0 266.787262 4552.0 274.070892 16368.0 280.032593 32740.0 281.04129 16052.0 282.044617 3760.0 294.037445 14950.0 295.044769 243958.0 296.051941 61400.0 323.050293 4145.0 325.161652 6590.0 338.066101 4760.0 372.085022 5320.0 392.11203 5903.0 447.229431 6026.0 448.136902 4510.0 504.160248 5890.0 543.269775 4855.0 548.190063 25256.0 553.376404 4347.0 574.241699 43326.0 575.241272 4343.0 628.25 109183.0 634.261292 20846.0 642.267273 16802.0 659.260193 4627.0 660.276306 270443.0 661.283936 25237.0 688.272339 438213.0 702.287598 65969.0 720.298157 3954998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119320 PEPMASS=350.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-(2-phenylethyl)propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCc1ccccc1 INCHI=InChI=1S/C21H23N3O2/c1-15(25)24-20(13-17-14-23-19-10-6-5-9-18(17)19)21(26)22-12-11-16-7-3-2-4-8-16/h2-10,14,20,23H,11-13H2,1H3,(H,22,26)(H,24,25) INCHIAUX=WSPZTWKRAWQQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119320 SCANS=16885 68.396271 2853.0 79.054367 34634.0 80.043701 3031.0 82.431511 3635.0 92.619293 3275.0 97.831978 3540.0 101.349457 2828.0 103.054108 30186.0 105.069763 2071689.0 115.053993 17604.0 116.004623 3223.0 117.057083 16013.0 117.070824 3495.0 118.064629 23614.0 122.09623 1208630.0 130.064941 217537.0 130.427521 3068.0 132.080551 580235.0 132.788391 3066.0 142.064926 95043.0 144.080521 79489.0 146.059784 37973.0 146.096039 13449.0 156.080811 15180.0 158.083389 44883.0 159.091415 2046751.0 160.075378 109372.0 169.075699 241250.0 170.059708 367303.0 183.091278 93197.0 184.075226 35627.0 187.086166 256206.0 188.070465 27256.0 201.101837 696131.0 211.085541 35433.0 229.096634 503115.0 275.771088 3459.0 291.14798 18750.0 308.17569 6625.0 320.758148 3698.0 332.173401 4979.0 350.18396 7294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119321 PEPMASS=372.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-(2-phenylethyl)propanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCc1ccccc1 INCHI=InChI=1S/C21H23N3O2/c1-15(25)24-20(13-17-14-23-19-10-6-5-9-18(17)19)21(26)22-12-11-16-7-3-2-4-8-16/h2-10,14,20,23H,11-13H2,1H3,(H,22,26)(H,24,25) INCHIAUX=WSPZTWKRAWQQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119321 SCANS=16886 61.158691 2379.0 66.719742 2454.0 66.772438 2827.0 78.728188 2781.0 82.437973 2585.0 86.746979 2546.0 110.643204 2882.0 118.165657 2309.0 134.658371 3153.0 204.632034 2734.0 213.491806 3547.0 372.167175 1800688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119322 PEPMASS=348.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-(2-phenylethyl)propanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCc1ccccc1 INCHI=InChI=1S/C21H23N3O2/c1-15(25)24-20(13-17-14-23-19-10-6-5-9-18(17)19)21(26)22-12-11-16-7-3-2-4-8-16/h2-10,14,20,23H,11-13H2,1H3,(H,22,26)(H,24,25) INCHIAUX=WSPZTWKRAWQQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119322 SCANS=16887 51.389019 3008.0 58.02932 31329.0 66.775833 4225.0 70.029556 77774.0 72.296356 2750.0 72.996078 4198.0 73.040459 1999393.0 76.607491 2767.0 82.287933 3129.0 82.438927 3240.0 86.024483 12534.0 91.055168 19612.0 96.03273 4885.0 97.040741 438611.0 98.024757 26161.0 115.051331 2338175.0 116.050522 3404.0 130.066101 4391.0 140.050583 3628.0 140.425064 3074.0 142.066116 71433.0 148.077148 5274.0 177.103271 490714.0 177.67514 2922.0 185.071625 28948.0 197.071777 13970.0 217.098465 14997.0 219.113861 599155.0 244.1091 184457.0 244.137756 5821.0 289.134857 51132.0 306.160828 22836.0 348.171783 1707122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119323 PEPMASS=394.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-(2-phenylethyl)propanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCc1ccccc1 INCHI=InChI=1S/C21H23N3O2/c1-15(25)24-20(13-17-14-23-19-10-6-5-9-18(17)19)21(26)22-12-11-16-7-3-2-4-8-16/h2-10,14,20,23H,11-13H2,1H3,(H,22,26)(H,24,25) INCHIAUX=WSPZTWKRAWQQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119323 SCANS=16888 58.029259 3892.0 66.769432 3610.0 70.029556 21444.0 73.040428 565107.0 76.788033 3265.0 83.912956 2597.0 90.889488 3548.0 92.414963 3136.0 97.040619 146203.0 98.024452 5526.0 103.040833 2364.0 104.328262 3208.0 115.051193 821478.0 117.898193 2629.0 122.044167 2496.0 142.066254 16511.0 175.233887 2718.0 177.103012 192087.0 185.072342 12498.0 209.547577 6361.0 209.570023 5258.0 217.098816 3396.0 219.113831 73990.0 244.108719 27063.0 271.694214 2816.0 289.133881 11135.0 348.171722 1280218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119324 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3'-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H INCHIAUX=QZESEGHSLFKZIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119324 SCANS=16889 50.015949 3817.0 51.023479 6637.0 53.039051 24432.0 55.018341 22303.0 65.038963 75387.0 77.038849 6075.0 79.054604 44553.0 81.033546 13919.0 89.038673 13695.0 91.05439 3511.0 92.374474 4734.0 93.033447 32164.0 94.041512 7390.0 95.049232 61667.0 98.03624 6049.0 101.744507 3940.0 103.053802 13155.0 105.033478 785175.0 106.041199 3801.0 107.049057 89444.0 111.043938 36829.0 115.054314 20365.0 121.028397 2881686.0 128.062042 71541.0 129.069717 32349.0 131.049332 39103.0 133.028381 900378.0 134.036392 7939.0 135.043716 27419.0 141.070114 19157.0 142.784576 3930.0 143.085602 80735.0 149.02301 30851.0 151.039001 183043.0 152.061798 98725.0 153.069794 486942.0 154.077896 17059.0 155.060379 4979.0 155.085327 20792.0 157.064468 42366.0 158.712051 3270.0 161.02327 16779.0 162.031006 5850.0 165.069809 193884.0 168.056808 6087.0 169.064789 23100.0 171.080231 211989.0 178.02655 5294.0 181.064606 887430.0 182.072067 16927.0 184.051498 38665.0 185.059952 39076.0 193.064606 16050.0 197.059738 44268.0 198.066925 15683.0 199.075272 380696.0 209.059265 397655.0 210.068176 13277.0 211.074661 38640.0 213.05397 6712.0 226.06218 102114.0 227.069855 254506.0 237.054443 122296.0 253.048721 4964.0 254.054718 8423.0 255.064911 9248417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119325 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H INCHIAUX=QZESEGHSLFKZIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119325 SCANS=16890 54.281219 2402.0 64.869141 2832.0 66.355392 2415.0 73.959969 2392.0 88.214394 2468.0 93.034843 13719.0 104.292023 3581.0 108.022057 5328.0 116.928596 5386.0 121.029953 5579.0 123.045197 3714.0 130.863678 2655.0 133.029907 19935.0 136.220444 2917.0 141.070999 5832.0 145.029816 4187.0 146.948318 2436.0 152.062988 6154.0 153.071213 11783.0 160.016464 9299.0 165.070831 3261.0 167.05011 5296.0 169.065903 73422.0 173.32399 2759.0 179.050323 2589.0 180.058304 24723.0 181.066528 13847.0 195.045288 1166242.0 196.052277 13974.0 197.060867 556036.0 207.043533 3001.0 208.052994 29567.0 209.06102 15826.0 210.032043 3469.0 211.039841 3082.0 216.922684 10524.0 223.040237 32925.0 224.048752 35198.0 225.055557 115862.0 253.050781 1004934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119326 PEPMASS=265.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3,4-dihydronaphthalen-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1 INCHI=InChI=1S/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-7,10-12H,8-9H2,1H3/b15-12+ INCHIAUX=QYTJDCMWDKBJFO-NTCAYCPXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119326 SCANS=16891 53.039051 24508.0 55.018429 3895.0 65.039001 13978.0 78.046623 16593.0 79.054543 6621.0 82.398041 3743.0 91.054321 594924.0 93.070068 46086.0 94.041206 43645.0 95.04921 15981.0 103.046852 5816.0 103.054131 110391.0 105.033447 3324.0 105.069901 13705.0 106.040932 23068.0 107.049141 42193.0 109.06469 148460.0 115.054077 45919.0 117.069641 30431.0 118.65696 3276.0 119.048866 13869.0 119.05941 5712.0 119.085823 20190.0 121.064697 2223266.0 124.052071 6626.0 128.061935 65093.0 129.069733 405442.0 131.049179 24361.0 132.056473 20239.0 133.064728 9990.0 134.072418 21233.0 135.032822 5151.0 135.043823 59146.0 135.079865 19711.0 137.059402 87263.0 139.39859 2930.0 141.069946 13992.0 144.056702 33458.0 145.064621 21535.0 146.072403 29956.0 147.080276 237546.0 149.059509 6395.0 155.060745 3603.0 157.064865 39782.0 159.080032 27023.0 174.06781 5131.0 194.074448 2983.0 202.078323 6029.0 203.08519 16557.0 204.093216 33582.0 205.101868 4853.0 208.088242 5317.0 215.085312 167694.0 216.09259 64791.0 217.101761 4156.0 218.071503 3191.0 219.079926 3788.0 220.086868 4298.0 221.096039 6509.0 222.10376 5580.0 223.108795 3743.0 231.079758 29910.0 232.087784 122784.0 233.09639 19531.0 237.126389 5793.0 246.103455 11265.0 247.111298 145053.0 250.0979 5723.0 265.121857 2201554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119327 PEPMASS=287.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3,4-dihydronaphthalen-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1 INCHI=InChI=1S/C18H16O2/c1-20-16-10-6-13(7-11-16)12-15-9-8-14-4-2-3-5-17(14)18(15)19/h2-7,10-12H,8-9H2,1H3/b15-12+ INCHIAUX=QYTJDCMWDKBJFO-NTCAYCPXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119327 SCANS=16892 51.22036 1900.0 55.784809 2508.0 66.739616 2539.0 73.952263 2029.0 92.376877 2813.0 94.672737 2570.0 96.694519 2018.0 104.281158 2914.0 130.921127 2351.0 160.080246 2112.0 287.103851 410791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119328 PEPMASS=427.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(5,6,7-trimethoxy-3-oxohydroisobenzofuran-4-yl)methylthio]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1SCc1c(OC)c(OC)c(OC)c2c1C(=O)OC2 INCHI=InChI=1S/C20H20O7S/c1-23-16-12-9-27-20(22)15(12)13(17(24-2)18(16)25-3)10-28-14-8-6-5-7-11(14)19(21)26-4/h5-8H,9-10H2,1-4H3 INCHIAUX=IKYNGNXORONYOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119328 SCANS=16893 52.767639 3144.0 81.801292 3768.0 82.408569 3915.0 83.665604 2736.0 92.953781 3351.0 104.297531 4860.0 118.670807 3264.0 136.22287 4091.0 165.258682 3187.0 167.52417 2955.0 190.005264 35295.0 193.04921 45644.0 220.664749 4109.0 222.052063 20813.0 229.045197 5443.0 237.07608 10647.0 245.040222 9932.0 260.065308 16752.0 292.054596 6452.0 357.94165 2853.0 383.968292 3377.0 395.054779 27951.0 412.057526 4954.0 427.081604 4993214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119329 PEPMASS=405.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(5,6,7-trimethoxy-3-oxohydroisobenzofuran-4-yl)methylthio]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1SCc1c(OC)c(OC)c(OC)c2c1C(=O)OC2 INCHI=InChI=1S/C20H20O7S/c1-23-16-12-9-27-20(22)15(12)13(17(24-2)18(16)25-3)10-28-14-8-6-5-7-11(14)19(21)26-4/h5-8H,9-10H2,1-4H3 INCHIAUX=IKYNGNXORONYOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119329 SCANS=16894 51.41605 2830.0 53.039101 4149.0 65.039146 3272.0 67.054573 3776.0 79.05452 21226.0 80.06234 3510.0 81.878647 3946.0 91.054253 35032.0 92.383171 3224.0 93.070084 6916.0 95.048882 4625.0 103.054153 5338.0 105.069839 17776.0 106.041443 3863.0 107.048653 11514.0 107.085419 3864.0 108.056824 3966.0 109.064873 11374.0 113.904549 3041.0 118.657532 3427.0 119.049026 19834.0 120.057022 6078.0 121.064713 19207.0 122.036148 3674.0 123.044022 21506.0 129.033173 14055.0 133.064087 3598.0 135.043869 35095.0 135.080368 11241.0 136.051437 12545.0 137.059753 14457.0 146.386353 3176.0 147.043762 18252.0 148.051605 13291.0 149.005554 5648.0 149.059662 39032.0 150.068008 12281.0 151.038956 27715.0 151.050568 2997.0 152.045929 3900.0 159.043777 4613.0 160.160583 2903.0 161.05899 3055.0 163.038696 215764.0 163.07428 4671.0 164.046219 19671.0 165.054459 39956.0 166.062302 3188.0 174.45369 2965.0 175.0383 6666.0 176.046753 14996.0 177.054413 29143.0 178.062149 3542.0 179.033905 23776.0 179.070038 18079.0 180.041565 4851.0 191.033051 12918.0 192.041534 63180.0 193.049377 1407993.0 194.057053 11566.0 204.041611 109392.0 207.007523 6158.0 207.028763 120965.0 207.06398 70332.0 209.044296 10728.0 221.0439 32864.0 222.052048 524780.0 237.075363 1680797.0 243.074661 2655.0 279.68515 3315.0 373.072968 4684.0 391.084564 10237.0 405.260345 7030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119330 PEPMASS=394.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-[(2-methylpropoxy)carbonylamino]propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)OCC(C)C)cc1 INCHI=InChI=1S/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-18-10-8-16(3)9-11-18)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=NZIJRCURXAGCBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119330 SCANS=16895 54.489269 2841.0 57.07037 160760.0 66.752136 2960.0 93.057213 7278.0 104.295036 4202.0 108.080803 47047.0 110.843727 2901.0 115.054169 49634.0 116.04982 4108.0 117.057159 53115.0 118.065033 29150.0 130.065125 348843.0 132.08078 1505636.0 135.044693 3083.0 142.06517 169827.0 143.073029 11327.0 144.080444 14830.0 146.060287 7263.0 148.07486 3516.0 157.075821 6560.0 158.060303 5663.0 158.08432 24217.0 159.09166 2786603.0 160.075607 151259.0 167.059677 11695.0 169.075867 283396.0 170.059937 352378.0 182.97879 3215.0 185.070892 235884.0 187.086533 426275.0 203.08136 347669.0 208.752884 4185.0 208.772781 6891.0 213.066681 3720.0 215.153656 4421.0 231.076309 329460.0 236.52449 3064.0 249.13855 6687.0 259.143921 1517376.0 277.134399 22286.0 287.138763 314732.0 294.160278 22232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119331 PEPMASS=416.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-[(2-methylpropoxy)carbonylamino]propanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)OCC(C)C)cc1 INCHI=InChI=1S/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-18-10-8-16(3)9-11-18)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=NZIJRCURXAGCBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119331 SCANS=16896 53.039028 3647.0 55.161469 2915.0 64.052368 2692.0 92.381989 3988.0 95.049187 3429.0 101.856361 2815.0 105.033501 131226.0 107.085777 3140.0 119.08548 40941.0 120.088989 25651.0 130.065018 11280.0 264.100677 3485.0 268.712158 3272.0 281.08075 58515.0 316.140442 30210.0 342.121094 145846.0 356.263794 24504.0 416.194214 3886533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119332 PEPMASS=392.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-[(2-methylpropoxy)carbonylamino]propanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)OCC(C)C)cc1 INCHI=InChI=1S/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-18-10-8-16(3)9-11-18)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=NZIJRCURXAGCBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119332 SCANS=16897 66.750397 2566.0 72.008781 85576.0 73.962547 2662.0 79.211472 2449.0 81.993156 14708.0 82.410011 2813.0 93.03437 6244.0 106.066093 428770.0 116.050537 13585.0 118.666748 2467.0 130.065887 2749.0 132.045303 96712.0 134.060898 46479.0 140.050705 3546.0 142.065964 118632.0 149.222198 2454.0 150.055878 5180.0 161.071823 260054.0 168.045044 29224.0 177.06691 6230.0 185.072067 4681.0 188.058807 147062.0 189.066803 350947.0 242.985733 3493.0 247.123749 3688.0 266.999237 2693.0 269.677155 2769.0 275.119537 57243.0 281.299347 2479.0 318.124725 466311.0 392.199219 5355.0 392.974396 4042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119333 PEPMASS=438.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-[(2-methylpropoxy)carbonylamino]propanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)OCC(C)C)cc1 INCHI=InChI=1S/C23H27N3O3/c1-15(2)14-29-23(28)26-21(22(27)25-18-10-8-16(3)9-11-18)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,15,21,24H,12,14H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=NZIJRCURXAGCBM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119333 SCANS=16898 60.694309 2741.0 72.008957 10260.0 79.358597 2493.0 83.008759 2693.0 84.912292 2305.0 106.06617 61724.0 118.664543 3210.0 129.616501 2544.0 132.045807 14802.0 134.06073 9359.0 141.461594 2570.0 142.066284 52230.0 161.072128 57639.0 168.04599 16307.0 175.648926 2888.0 188.059174 101556.0 189.06723 76269.0 189.482025 2933.0 272.833099 2473.0 275.119293 22113.0 318.124695 324069.0 392.197296 27594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119334 PEPMASS=373.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(7-ethyl-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)COc3ccc(F)cc3F)c(C)[nH]c12 INCHI=InChI=1S/C21H22F2N2O2/c1-3-14-5-4-6-17-16(13(2)25-21(14)17)9-10-24-20(26)12-27-19-8-7-15(22)11-18(19)23/h4-8,11,25H,3,9-10,12H2,1-2H3,(H,24,26) INCHIAUX=YZYDSXGJSSYZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119334 SCANS=16899 51.084251 3313.0 57.037369 2724.0 63.147961 3053.0 66.733009 3037.0 74.488647 3403.0 82.902618 4452.0 85.052437 74844.0 88.907448 3212.0 92.362587 4077.0 115.054466 4111.0 117.057343 5908.0 117.069839 45251.0 118.644608 3075.0 129.069702 4722.0 130.065063 60616.0 131.085251 6101.0 132.080765 4203.0 141.070587 5001.0 143.072922 96114.0 143.085678 4741.0 144.08049 74842.0 145.089569 9303.0 145.101181 18478.0 145.210602 3221.0 156.080704 291656.0 157.088577 2126922.0 158.096344 985905.0 160.112244 5731.0 169.101074 7203.0 170.096298 36633.0 171.104126 429239.0 172.112061 45747.0 173.115479 44172.0 184.112564 27112.0 185.11937 43068.0 186.127579 6522251.0 201.138168 4814.0 214.067001 32601.0 243.149231 6330.0 248.026764 3952.0 356.1474 7220.0 373.171509 645042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119335 PEPMASS=395.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(7-ethyl-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)COc3ccc(F)cc3F)c(C)[nH]c12 INCHI=InChI=1S/C21H22F2N2O2/c1-3-14-5-4-6-17-16(13(2)25-21(14)17)9-10-24-20(26)12-27-19-8-7-15(22)11-18(19)23/h4-8,11,25H,3,9-10,12H2,1-2H3,(H,24,26) INCHIAUX=YZYDSXGJSSYZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119335 SCANS=16900 59.70792 2872.0 82.388908 4098.0 91.292374 2554.0 95.034264 3082.0 127.024353 3804.0 157.953232 2655.0 159.233521 2882.0 170.58905 3001.0 185.12001 14081.0 209.067337 4351.0 209.088699 5749.0 225.13559 5568.0 266.138733 16739.0 395.153809 3549286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119336 PEPMASS=371.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(7-ethyl-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)COc3ccc(F)cc3F)c(C)[nH]c12 INCHI=InChI=1S/C21H22F2N2O2/c1-3-14-5-4-6-17-16(13(2)25-21(14)17)9-10-24-20(26)12-27-19-8-7-15(22)11-18(19)23/h4-8,11,25H,3,9-10,12H2,1-2H3,(H,24,26) INCHIAUX=YZYDSXGJSSYZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119336 SCANS=16901 57.231621 2744.0 65.998077 21996.0 88.019051 7152.0 89.002983 18601.0 90.034828 14037.0 92.385422 3936.0 92.995193 4213.0 95.030083 66108.0 107.0075 3277.0 108.02549 12478.0 109.009354 36419.0 110.041122 640135.0 111.025139 51021.0 113.040253 4990.0 116.014191 5549.0 118.029549 11744.0 118.66806 2729.0 120.025742 5331.0 124.02002 4035.0 126.012253 96347.0 126.035728 19729.0 127.02002 7409.0 128.031693 213540.0 129.015762 1399696.0 133.94223 3817.0 136.020355 413797.0 138.036057 1603006.0 139.019989 4429.0 142.991455 4415.0 143.031265 35694.0 146.024643 33016.0 152.015167 4101.0 154.031509 4370.0 158.097565 5785.0 166.031006 2834994.0 169.011078 5542.0 172.113037 6365.0 174.955673 4168.0 184.113205 19624.0 186.037155 135547.0 197.085388 4565.0 201.140396 6100.0 208.686081 12211.0 212.108109 17955.0 236.46933 3408.0 242.986267 5075.0 254.985138 12646.0 261.593811 3053.0 263.098785 5603.0 264.35202 3165.0 266.984619 4718.0 293.146027 48224.0 304.982697 32647.0 305.0177 4064.0 307.58786 2610.0 323.156403 25558.0 337.792633 4547.0 351.151764 50712.0 370.974396 33306.0 371.157684 404556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119337 PEPMASS=417.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-[2-(7-ethyl-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc2c(CCN=C(O)COc3ccc(F)cc3F)c(C)[nH]c12 INCHI=InChI=1S/C21H22F2N2O2/c1-3-14-5-4-6-17-16(13(2)25-21(14)17)9-10-24-20(26)12-27-19-8-7-15(22)11-18(19)23/h4-8,11,25H,3,9-10,12H2,1-2H3,(H,24,26) INCHIAUX=YZYDSXGJSSYZJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119337 SCANS=16902 63.58226 2416.0 68.995628 4021.0 85.979393 2269.0 90.398773 2466.0 92.995682 4974.0 95.030258 4659.0 110.041138 64068.0 110.049072 3769.0 118.661308 3658.0 126.012497 9419.0 128.031113 21309.0 129.015747 137640.0 136.020264 34913.0 138.036026 184525.0 143.165115 2822.0 146.023758 3068.0 166.030975 356926.0 182.631439 2301.0 186.036926 10389.0 193.110764 2522.0 215.472153 2864.0 216.989151 4234.0 246.983475 11904.0 266.986237 12760.0 278.983185 4014.0 290.985626 9878.0 293.145569 3877.0 351.15387 17955.0 371.157806 202394.0 416.977905 61992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119338 PEPMASS=386.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2,3-dimethoxyphenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1OC INCHI=InChI=1S/C19H19N3O4S/c1-25-15-9-5-6-12(17(15)26-2)10-20-16(23)11-27-19-21-14-8-4-3-7-13(14)18(24)22-19/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22,24) INCHIAUX=WWPWNKLJCMIRFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119338 SCANS=16903 51.023842 3314.0 53.038952 15395.0 58.43185 2801.0 59.049519 3866.0 65.038963 30998.0 67.054657 12633.0 78.046532 4044.0 81.833618 2960.0 91.054283 166438.0 93.069809 30194.0 95.04908 4241.0 95.085777 3544.0 104.049377 18850.0 105.033127 6395.0 106.041763 4349.0 109.064728 18272.0 118.638237 3588.0 119.060822 4544.0 121.064682 61128.0 123.080353 46545.0 132.044296 1411872.0 135.043869 165733.0 136.051804 1998377.0 139.075485 22704.0 150.054794 333862.0 151.075195 1440836.0 155.748611 3241.0 162.00061 12586.0 168.101669 317974.0 169.085281 3382.0 191.027039 315117.0 211.224274 4560.0 219.021942 1033946.0 265.482666 3077.0 386.118042 28242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119339 PEPMASS=384.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(2,3-dimethoxyphenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1OC INCHI=InChI=1S/C19H19N3O4S/c1-25-15-9-5-6-12(17(15)26-2)10-20-16(23)11-27-19-21-14-8-4-3-7-13(14)18(24)22-19/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22,24) INCHIAUX=WWPWNKLJCMIRFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119339 SCANS=16904 53.079102 2526.0 56.9589 2561.0 57.975281 141614.0 60.975311 3185.0 63.968922 2710.0 64.828346 2918.0 70.714828 3041.0 72.975082 20357.0 76.548576 2543.0 90.919678 3209.0 94.685982 2987.0 109.029587 11121.0 116.037903 5862.0 117.045387 11167.0 118.030052 26662.0 131.453201 3051.0 134.024948 3376.0 136.040421 85985.0 137.048126 4292.0 140.477188 2992.0 142.040817 21047.0 145.040802 240582.0 158.048859 2953.0 159.043304 11204.0 159.056427 3417.0 160.051651 41763.0 161.035812 72689.0 170.035889 16298.0 172.05159 49517.0 174.067291 82893.0 175.050583 3791.0 176.004852 35965.0 176.022583 9403.0 177.012894 283127.0 189.012817 103754.0 189.031754 3831.0 190.020325 11527.0 190.038406 42428.0 191.02861 231435.0 191.082153 4409.0 199.038498 3941.0 217.007782 68013.0 231.027328 4577.0 237.068466 3168.0 248.051147 21924.0 251.081985 6241.0 252.078552 3644.0 262.062195 64290.0 263.069855 20981.0 264.077698 82541.0 278.093567 78622.0 280.072876 674986.0 294.088196 29718.0 295.095703 3285.0 310.119904 1189321.0 350.1138 12051.0 384.10257 426478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119340 PEPMASS=408.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2,3-dimethoxyphenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1OC INCHI=InChI=1S/C19H19N3O4S/c1-25-15-9-5-6-12(17(15)26-2)10-20-16(23)11-27-19-21-14-8-4-3-7-13(14)18(24)22-19/h3-9H,10-11H2,1-2H3,(H,20,23)(H,21,22,24) INCHIAUX=WWPWNKLJCMIRFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119340 SCANS=16905 73.951012 2806.0 83.08065 2389.0 85.978951 2276.0 89.842972 2547.0 115.210457 2469.0 121.064568 3897.0 129.599594 3111.0 136.051849 21465.0 158.193863 2466.0 190.083527 11317.0 209.034042 5935.0 213.00766 3225.0 215.024521 14608.0 216.06311 3161.0 241.003922 260236.0 262.049103 6509.0 282.029053 3990.0 334.115143 10565.0 393.075073 4296.0 408.098206 2068506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119341 PEPMASS=379.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C20H18N4O2S/c1-13-6-8-15(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-4-3-5-16(10-14)26-2/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=VXPFXXTZSHHVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119341 SCANS=16906 50.015652 12583.0 51.023411 15502.0 53.03904 76289.0 55.018242 4956.0 57.584721 3377.0 63.02335 4114.0 65.038918 162073.0 77.038857 13505.0 78.046593 114610.0 79.05439 14782.0 81.033546 21761.0 88.738739 3417.0 91.054291 1668518.0 92.37352 5110.0 93.069977 39599.0 95.04908 79611.0 95.055359 4608.0 103.054459 7254.0 104.279747 3537.0 105.044731 20014.0 106.041153 147683.0 106.048882 6562.0 107.049057 3820.0 109.064987 3996.0 119.059967 3908.0 120.719543 5682.0 121.064636 6766323.0 121.41095 5155.0 124.052147 7241.0 124.956947 3567.0 136.19809 3782.0 137.451141 3656.0 162.091019 20192.0 212.081177 3844.0 257.048065 23756.0 258.057404 3427.0 271.064728 7614.0 379.121399 2266910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119342 PEPMASS=377.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(3-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C20H18N4O2S/c1-13-6-8-15(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-4-3-5-16(10-14)26-2/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=VXPFXXTZSHHVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119342 SCANS=16907 57.975189 283548.0 60.581001 2699.0 65.014122 41117.0 65.9981 21435.0 68.013657 3764.0 68.995483 3586.0 80.544937 2567.0 92.025307 28747.0 92.378952 3248.0 92.995667 46450.0 93.009216 3401.0 118.656227 3281.0 126.290688 3030.0 130.99234 13835.0 133.55896 2664.0 142.992157 2942.0 146.512878 2967.0 155.061569 339998.0 156.057037 21347.0 162.617935 3372.0 162.998825 2738.0 197.059494 222732.0 198.067596 60239.0 210.901291 4135.0 223.061798 3826.0 225.078293 184530.0 228.023712 45253.0 242.985718 58780.0 255.034805 728573.0 256.042633 1647785.0 270.978943 3617.0 292.982849 140267.0 303.436646 2803.0 312.988251 5140.0 316.742279 2809.0 316.984406 3003.0 336.971466 4253.0 356.983154 5541.0 376.990356 21824.0 377.10788 227515.0 439.387024 3030.0 488.065918 3059.0 551.960449 2953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119343 PEPMASS=401.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-methoxyphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C20H18N4O2S/c1-13-6-8-15(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)27-11-14-4-3-5-16(10-14)26-2/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=VXPFXXTZSHHVOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119343 SCANS=16908 57.59547 2469.0 65.65316 2656.0 92.374977 2688.0 101.026077 2475.0 104.639503 2514.0 108.163803 2640.0 121.064377 16256.0 128.425446 3018.0 137.702087 2355.0 230.664719 3342.0 233.101913 2664.0 247.993668 3294.0 279.030151 169226.0 280.03833 88376.0 280.070953 5035.0 287.70578 3601.0 401.103363 2270599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119344 PEPMASS=398.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro(3-pyridyl))-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccnc1Cl INCHI=InChI=1S/C18H15ClF3N3O2/c1-10-12(6-8-24-17(26)13-3-2-7-23-16(13)19)14-9-11(27-18(20,21)22)4-5-15(14)25-10/h2-5,7,9,25H,6,8H2,1H3,(H,24,26) INCHIAUX=WBPBZJALVPENLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119344 SCANS=16909 58.453892 2944.0 60.781689 3013.0 61.377121 2843.0 68.049843 3670.0 73.956947 3026.0 76.0186 5831.0 78.033798 4362.0 84.99025 3076.0 91.054558 3055.0 92.386879 3746.0 93.044922 2849.0 96.044197 19275.0 106.029137 4313.0 110.999237 2885.0 111.994667 7620.0 112.031189 5698.0 112.039322 97565.0 114.010323 7418.0 115.053993 15785.0 117.057419 7324.0 119.679573 2677.0 119.860962 3018.0 121.039398 5753.0 128.062057 47684.0 129.069885 221707.0 130.005783 21480.0 130.065155 15313.0 132.002579 3646.0 132.080765 7144.0 135.060669 3635.0 139.989746 209065.0 141.057159 13273.0 141.986832 38444.0 142.005493 13183.0 144.080643 6504.0 145.088486 73526.0 146.059875 3710.0 149.075714 6689.0 154.064407 23058.0 155.072632 15681.0 156.08078 197449.0 157.016693 30925.0 157.088638 204174.0 157.988815 3392.0 158.060211 59353.0 160.075836 7578.0 161.063583 65712.0 173.083527 44075.0 174.09111 15956.0 175.036407 4470.0 176.087036 82268.0 183.031754 52864.0 184.086182 5322.0 192.057709 13408.0 199.035873 4673.0 201.037537 23553.0 202.047348 4707.0 202.065582 33086.0 207.048843 6738.0 214.047028 66584.0 215.069717 4935.0 216.062378 13077.0 225.051895 25446.0 225.995392 3437.0 227.055115 883422.0 228.0625 3339.0 230.080322 3539.0 234.078323 14241.0 240.062439 13553.0 241.07045 24191.0 242.078537 4064666.0 247.087891 6951.0 248.094604 4189.0 259.084351 4526.0 268.03894 12976.0 269.047302 123299.0 276.113495 23035.0 283.06424 7006.0 312.090149 41256.0 342.105072 16281.0 398.087402 282376.0 405.429077 3961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119345 PEPMASS=396.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro(3-pyridyl))-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccnc1Cl INCHI=InChI=1S/C18H15ClF3N3O2/c1-10-12(6-8-24-17(26)13-3-2-7-23-16(13)19)14-9-11(27-18(20,21)22)4-5-15(14)25-10/h2-5,7,9,25H,6,8H2,1H3,(H,24,26) INCHIAUX=WBPBZJALVPENLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119345 SCANS=16910 50.10033 2449.0 52.955959 3014.0 54.516571 2719.0 58.575508 2392.0 61.935791 2679.0 61.987839 14176.0 66.756317 2915.0 74.260361 2617.0 80.057892 2378.0 82.418266 2891.0 84.990509 74353.0 90.240623 2357.0 91.543793 2773.0 92.398331 2880.0 101.588882 2471.0 104.307793 3403.0 105.729553 2655.0 111.995956 42817.0 155.001923 142186.0 155.016312 4872.0 155.985764 5763.0 191.947754 2684.0 213.284225 3006.0 214.049667 9484.0 233.365067 2724.0 253.223907 2608.0 268.256744 2806.0 275.637085 2723.0 283.070068 105989.0 331.983948 10312.0 374.39151 2571.0 396.073517 1659256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119346 PEPMASS=442.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro(3-pyridyl))-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccnc1Cl INCHI=InChI=1S/C18H15ClF3N3O2/c1-10-12(6-8-24-17(26)13-3-2-7-23-16(13)19)14-9-11(27-18(20,21)22)4-5-15(14)25-10/h2-5,7,9,25H,6,8H2,1H3,(H,24,26) INCHIAUX=WBPBZJALVPENLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119346 SCANS=16911 62.428921 2324.0 72.708183 2585.0 107.912712 2405.0 209.846054 6577.0 267.988037 2465.0 324.984863 2351.0 361.756897 2611.0 396.073486 56572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119347 PEPMASS=420.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro(3-pyridyl))-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}carb oxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cccnc1Cl INCHI=InChI=1S/C18H15ClF3N3O2/c1-10-12(6-8-24-17(26)13-3-2-7-23-16(13)19)14-9-11(27-18(20,21)22)4-5-15(14)25-10/h2-5,7,9,25H,6,8H2,1H3,(H,24,26) INCHIAUX=WBPBZJALVPENLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119347 SCANS=16912 61.928009 2252.0 85.593109 2458.0 88.529556 2418.0 103.988441 2791.0 104.37207 2723.0 128.077042 2158.0 136.216415 3050.0 141.152267 2627.0 161.064072 3482.0 176.087433 11340.0 177.089447 3132.0 184.174255 2555.0 208.999878 4695.0 209.021515 4493.0 215.226593 3254.0 251.113556 2717.0 265.13501 2552.0 271.04657 2749.0 300.48526 2481.0 374.283813 2642.0 377.867065 2589.0 408.369873 2592.0 420.069397 819205.0 420.240631 12685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119348 PEPMASS=444.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(2-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NC(=Cc1ccco1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C26H25N3O4/c1-17-19(20-9-3-5-11-22(20)28-17)13-14-27-26(31)23(16-18-8-7-15-33-18)29-25(30)21-10-4-6-12-24(21)32-2/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b23-16- INCHIAUX=LLVXGQBNGWJCSK-KQWNVCNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119348 SCANS=16913 51.02343 4092.0 53.03912 34594.0 57.07048 3057.0 66.747612 3185.0 73.958549 3553.0 74.097321 3345.0 77.039047 11702.0 79.05468 43949.0 81.033783 21243.0 82.404518 3663.0 91.480431 3230.0 92.019691 2986.0 92.025879 20968.0 92.385368 4471.0 95.049362 29244.0 104.293282 5526.0 105.033188 4740.0 106.028748 85530.0 107.049393 13361.0 121.028641 4362.0 135.044022 4083835.0 143.072693 22459.0 151.404816 3192.0 158.09642 344624.0 162.018478 14595.0 171.08049 12425.0 175.12262 23618.0 185.415527 4085.0 186.091507 5863.0 196.076187 17336.0 198.054764 14037.0 199.062119 12747.0 200.070679 3664.0 213.078384 15708.0 214.086426 34455.0 224.071548 3663.0 227.057114 42611.0 242.080948 89903.0 270.075836 2144979.0 275.267395 3025.0 399.366516 3619.0 434.058807 3167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119349 PEPMASS=442.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(2-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NC(=Cc1ccco1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C26H25N3O4/c1-17-19(20-9-3-5-11-22(20)28-17)13-14-27-26(31)23(16-18-8-7-15-33-18)29-25(30)21-10-4-6-12-24(21)32-2/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b23-16- INCHIAUX=LLVXGQBNGWJCSK-KQWNVCNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119349 SCANS=16914 50.94022 2412.0 52.05127 2310.0 53.636051 2354.0 60.623508 2755.0 66.76078 3911.0 71.703133 2702.0 73.719147 2577.0 78.034683 17903.0 80.905586 2478.0 93.034447 6424.0 102.545021 3036.0 106.029762 44648.0 107.037758 98591.0 108.045448 10954.0 118.029907 29929.0 118.682892 3534.0 120.045357 3560.0 121.041557 3714.0 130.066101 3206.0 131.037766 3433.0 131.940872 2712.0 132.033188 6466.0 134.024765 63572.0 136.040802 3444.0 145.06636 4766.0 146.02475 26057.0 149.035431 33050.0 150.043488 15958.0 150.055481 6525.0 152.035522 6528.0 156.081848 3776.0 166.066452 14666.0 171.045395 4157.0 172.053558 10626.0 173.108627 77153.0 177.030746 194354.0 181.054245 23676.0 182.061554 79063.0 183.045685 13365.0 184.040085 11446.0 198.056778 10967.0 199.064056 15837.0 199.087677 23119.0 200.047882 54294.0 207.05632 2776.0 210.055908 57045.0 214.086365 3203.0 215.071671 37061.0 225.067139 26304.0 226.051468 13361.0 227.059952 4659.0 235.052002 3332.0 242.081665 13107.0 253.062439 34127.0 267.077911 44791.0 268.062897 4369.0 285.088074 56742.0 307.144531 4438.0 316.111176 3537.0 334.119873 120861.0 335.128204 3692.0 410.15155 25859.0 424.167053 199975.0 442.177521 760478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119350 PEPMASS=466.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(2-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NC(=Cc1ccco1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C26H25N3O4/c1-17-19(20-9-3-5-11-22(20)28-17)13-14-27-26(31)23(16-18-8-7-15-33-18)29-25(30)21-10-4-6-12-24(21)32-2/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b23-16- INCHIAUX=LLVXGQBNGWJCSK-KQWNVCNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119350 SCANS=16915 63.28051 2976.0 74.744217 3218.0 99.634888 3096.0 121.875877 3140.0 143.073273 6508.0 157.988556 4235.0 158.096497 76529.0 166.278839 3319.0 187.047806 16337.0 197.104309 20059.0 208.564499 13448.0 292.057861 110515.0 408.424713 3407.0 463.56897 4642.0 466.173645 6536321.0 468.794495 4303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119351 PEPMASS=488.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(2-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1C(O)=NC(=Cc1ccco1)C(O)=NCCc1c(C)[nH]c2ccccc12 INCHI=InChI=1S/C26H25N3O4/c1-17-19(20-9-3-5-11-22(20)28-17)13-14-27-26(31)23(16-18-8-7-15-33-18)29-25(30)21-10-4-6-12-24(21)32-2/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b23-16- INCHIAUX=LLVXGQBNGWJCSK-KQWNVCNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119351 SCANS=16916 52.243801 2540.0 54.11969 2272.0 87.526131 2459.0 104.315247 2900.0 106.031143 2470.0 118.689934 2569.0 136.244781 3282.0 148.32225 2466.0 166.245209 2597.0 168.142181 2910.0 177.031372 9576.0 209.858597 5465.0 424.167542 3950.0 442.178284 55472.0 462.000458 2861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119352 PEPMASS=494.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-6-ethoxychromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)c2c1 INCHI=InChI=1S/C27H28ClN3O4/c1-3-33-22-7-8-25-23(15-22)20(14-26(32)35-25)16-30-9-11-31(12-10-30)17-24-18(2)34-27(29-24)19-5-4-6-21(28)13-19/h4-8,13-15H,3,9-12,16-17H2,1-2H3 INCHIAUX=YECWXFKOSKEVBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119352 SCANS=16917 50.015629 38601.0 56.049938 287369.0 58.065739 39058.0 59.049721 48713.0 69.033951 13703975.0 69.153374 22258.0 70.065491 186762.0 71.471367 22678.0 75.023643 46158.0 79.018066 30439.0 83.060654 980213.0 84.068459 735589.0 85.076271 746526.0 86.083961 120133.0 86.999832 133776.0 87.091919 102450.0 92.384987 32433.0 97.076157 372308.0 98.084503 32322.0 99.091652 113974.0 105.069794 30830.0 110.999763 42900.0 119.049004 45302.0 128.062744 24325.0 133.065125 96237.0 137.003113 38067.0 137.014069 75464.0 137.592377 29062.0 138.01059 47662148.0 138.994629 821517.0 139.006226 38566.0 147.044189 449083.0 149.05986 102613.0 156.020981 713353.0 175.039505 57633.0 175.075439 893108.0 179.036697 330869.0 189.090988 115997.0 191.070419 324975.0 203.070801 197375.0 204.099121 24100.0 205.0867 110079.0 205.273483 42779.0 206.036758 58608904.0 206.805542 30734.0 208.052582 212094.0 218.119614 30398.0 244.0979 34706.0 246.112686 255833.0 247.063354 226475.0 266.093964 117729.0 287.138672 714508.0 288.147583 45087.0 289.154388 9668583.0 290.10318 37443.0 301.155029 48003.0 408.099579 512482.0 494.183655 18987086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119353 PEPMASS=516.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-6-ethoxychromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)c2c1 INCHI=InChI=1S/C27H28ClN3O4/c1-3-33-22-7-8-25-23(15-22)20(14-26(32)35-25)16-30-9-11-31(12-10-30)17-24-18(2)34-27(29-24)19-5-4-6-21(28)13-19/h4-8,13-15H,3,9-12,16-17H2,1-2H3 INCHIAUX=YECWXFKOSKEVBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119353 SCANS=16918 57.296329 3058.0 88.290352 2584.0 196.760498 2409.0 196.782455 2602.0 201.423264 2783.0 212.39502 3381.0 312.088654 5780.0 344.46051 2909.0 516.166077 1116521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119354 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxycinnamic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119354 SCANS=16919 51.587479 164191.0 60.53318 189874.0 66.73764 203404.0 69.404846 169710.0 71.622749 200934.0 91.05545 1510919.0 93.03476 1837018.0 104.278412 208688.0 117.034828 4311934.0 118.643929 272445.0 119.0504 162433776.0 120.054199 328051.0 129.631653 152880.0 136.198181 201166.0 163.040497 3992786.0 176.355392 168837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119355 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxycinnamic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119355 SCANS=16920 53.0392 434778.0 54.865028 32000.0 54.94759 28058.0 73.94384 51967.0 74.079376 31292.0 91.054443 3477085.0 92.364487 40947.0 93.070007 348734.0 95.049332 2104628.0 102.046181 82059.0 102.157356 29289.0 103.054298 8408083.0 104.273537 41490.0 110.866241 41066.0 119.0494 153387.0 121.06488 989308.0 123.044144 7429637.0 147.044159 4880701.0 156.654694 32941.0 165.054062 155671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119356 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxycinnamic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119356 SCANS=16921 53.039131 493827.0 65.039223 145544.0 65.574753 33269.0 74.607407 31929.0 75.078842 30422.0 76.391609 30319.0 77.039139 40634.0 81.034477 34319.0 91.054466 5376716.0 95.049538 142567.0 100.339348 30562.0 102.04673 157589.0 103.054329 8836417.0 119.049652 53944.0 144.08139 41466.0 147.044205 9660092.0 165.583817 32757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119357 PEPMASS=355.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-1,3-dihydroquinazoline-2,4-dio ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Cn2c(=O)c3ccccc3n(C)c2=O)cc1OC INCHI=InChI=1S/C19H18N2O5/c1-20-14-7-5-4-6-13(14)18(23)21(19(20)24)11-15(22)12-8-9-16(25-2)17(10-12)26-3/h4-10H,11H2,1-3H3 INCHIAUX=VWPLJCWJTKHHMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119357 SCANS=16922 53.316551 3544.0 56.013569 228022.0 69.045174 5193.0 77.03933 3541.0 79.054558 5209.0 82.394783 5621.0 91.054367 27581.0 92.049477 34656.0 92.375343 3830.0 104.049461 27647.0 105.033531 5214.0 106.065063 23136.0 107.049049 4525.0 116.049339 42590.0 117.057266 32389.0 118.064972 97505.0 120.044342 85098.0 131.060486 48516.0 132.044342 670299.0 134.059875 112072.0 136.051346 3980.0 136.20668 4532.0 144.044968 14025.0 144.986557 3633.0 145.075974 103306.0 146.024063 4473.0 146.047714 4048.0 146.060043 14078.0 150.054794 108912.0 151.075089 42616.0 152.695389 3505.0 155.069183 3732.0 159.055206 1027492.0 160.039093 6281.0 161.070831 1234311.0 165.054291 123225.0 177.065735 3076007.0 180.758316 3348.0 189.065659 4030868.0 199.920761 3789.0 207.076263 1716799.0 217.060593 2001079.0 218.868393 6446.0 230.093033 17499.0 321.087036 7840.0 337.118896 4758.0 355.128174 521238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119358 PEPMASS=377.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-1,3-dihydroquinazoline-2,4-dio ne CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Cn2c(=O)c3ccccc3n(C)c2=O)cc1OC INCHI=InChI=1S/C19H18N2O5/c1-20-14-7-5-4-6-13(14)18(23)21(19(20)24)11-15(22)12-8-9-16(25-2)17(10-12)26-3/h4-10H,11H2,1-3H3 INCHIAUX=VWPLJCWJTKHHMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119358 SCANS=16923 82.401772 2880.0 89.775459 2300.0 104.290489 3826.0 119.209007 2848.0 121.12249 2557.0 188.20665 2820.0 209.32283 9061.0 259.736572 2583.0 302.022888 2479.0 304.532715 2841.0 362.08374 3514.0 377.110321 2252661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119359 PEPMASS=254.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[(ethylpropyl)amino]methyl}-2,6-dimethoxyphenol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(CC)NCc1cc(OC)c(O)c(OC)c1 INCHI=InChI=1S/C14H23NO3/c1-5-11(6-2)15-9-10-7-12(17-3)14(16)13(8-10)18-4/h7-8,11,15-16H,5-6,9H2,1-4H3 INCHIAUX=XZWUNDVEERAKAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119359 SCANS=16924 50.292721 3937.0 54.232281 2842.0 59.48143 2977.0 66.047089 2837.0 71.085938 56347.0 78.046761 58033.0 79.054619 25788.0 84.960167 3217.0 85.029114 3514.0 88.112427 697038.0 96.057228 6013.0 106.041527 41596.0 107.049309 13945.0 109.028557 3187.0 109.064636 3569.0 121.028427 42475.0 122.03138 42532.0 123.034058 6097.0 123.044098 182515.0 124.052017 79686.0 124.061432 5178.0 134.036194 12858.0 135.043564 5264.0 137.059952 15925.0 139.124954 2764.0 151.039261 35736.0 152.047028 90481.0 164.070755 181251.0 165.074371 336934.0 166.513123 2911.0 167.070435 5260839.0 167.631332 2871.0 172.682739 3150.0 254.156921 50174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119360 PEPMASS=348.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluorophenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3cccc(F)c3)n(C)c2n1 INCHI=InChI=1S/C15H14FN5O2S/c1-8-17-13-12(14(23)18-8)20-15(21(13)2)24-7-11(22)19-10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=IDEUREXSPXSIDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119360 SCANS=16925 59.060928 3599.0 65.543739 2370.0 69.531059 2740.0 78.346153 3011.0 84.985741 75448.0 84.991081 5938.0 85.961021 2785.0 86.006157 4911.0 96.037163 3392.0 97.044807 18435.0 99.160187 2962.0 104.049744 4485.0 105.372162 2803.0 106.039932 3741.0 108.055611 2732.0 118.653679 3838.0 122.040848 2704.0 124.055962 153309.0 125.058342 5385.0 126.01194 18638.0 134.034058 4213.0 135.047638 4148.0 140.02829 5359.0 147.066315 6712.0 150.013367 4452.0 150.034943 14885.0 150.996155 12769.0 151.061172 69882.0 154.006912 298014.0 163.061218 64260.0 164.069107 70554.0 165.076996 159753.0 166.043823 20874.0 166.058289 2742.0 167.038437 5935.0 168.022675 69238.0 175.061676 6342.0 176.069305 60245.0 177.022858 3518.0 177.07692 52667.0 186.032593 13286.0 191.038086 21094.0 191.405014 2619.0 194.026794 4132.0 195.033493 1687678.0 196.019913 5986.0 196.041046 41938.0 197.04921 13049.0 209.049057 1117662.0 210.032715 11778.0 237.043839 2047054.0 250.076019 6178.0 330.080017 4837.0 348.091797 84609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119361 PEPMASS=346.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluorophenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3cccc(F)c3)n(C)c2n1 INCHI=InChI=1S/C15H14FN5O2S/c1-8-17-13-12(14(23)18-8)20-15(21(13)2)24-7-11(22)19-10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=IDEUREXSPXSIDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119361 SCANS=16926 53.215111 2316.0 54.69759 1917.0 57.975262 9854.0 66.645569 2384.0 68.012772 2088.0 79.029831 3800.0 80.994141 2645.0 82.406151 3381.0 122.717918 2190.0 134.847824 2271.0 139.117996 2176.0 148.038956 3011.0 149.028839 7733.0 152.028442 5337.0 161.04599 3930.0 162.001389 8671.0 163.062653 42593.0 166.044373 9045.0 182.008163 15281.0 193.01889 27786.0 194.026749 123319.0 195.034409 67780.0 207.035004 3737.0 209.050003 11626.0 235.030258 8894.0 272.096375 20379.0 292.838593 2761.0 346.078064 57541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119362 PEPMASS=370.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluorophenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3cccc(F)c3)n(C)c2n1 INCHI=InChI=1S/C15H14FN5O2S/c1-8-17-13-12(14(23)18-8)20-15(21(13)2)24-7-11(22)19-10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=IDEUREXSPXSIDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119362 SCANS=16927 67.990639 2579.0 81.234482 2682.0 82.395447 3706.0 84.080833 2746.0 108.539261 2683.0 111.824677 2793.0 123.168114 2266.0 136.205734 3312.0 136.376755 2859.0 150.494232 2677.0 187.05954 2830.0 207.644562 2615.0 218.023041 71307.0 229.165955 2686.0 306.158966 2408.0 370.073944 2376103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119363 PEPMASS=693.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluorophenyl)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3cccc(F)c3)n(C)c2n1 INCHI=InChI=1S/C15H14FN5O2S/c1-8-17-13-12(14(23)18-8)20-15(21(13)2)24-7-11(22)19-10-5-3-4-9(16)6-10/h3-6H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=IDEUREXSPXSIDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119363 SCANS=16928 55.008598 2801.0 57.97525 6238.0 76.559303 3656.0 76.670509 2899.0 107.001747 2933.0 152.029999 4304.0 162.001892 11715.0 163.062576 32062.0 166.044739 12207.0 182.008911 5762.0 193.01889 24581.0 194.026718 100569.0 195.034317 62419.0 207.034882 3285.0 208.229568 14333.0 209.051468 4292.0 213.019592 3220.0 272.09433 14410.0 346.077972 125632.0 348.742889 3308.0 546.952637 2918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119364 PEPMASS=382.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chloro-2,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl INCHI=InChI=1S/C18H20ClNO6/c1-22-13-9-12(14(23-2)8-11(13)19)20-18(21)10-6-15(24-3)17(26-5)16(7-10)25-4/h6-9H,1-5H3,(H,20,21) INCHIAUX=IEDPPUZDACCCIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119364 SCANS=16929 50.01564 3934.0 50.684132 2780.0 51.023411 13290.0 53.00285 4031.0 53.039089 106276.0 55.018211 3878.0 55.054729 6620.0 57.033772 5068.0 65.039001 68626.0 66.046806 28690.0 67.018227 3148.0 67.05481 23488.0 68.025963 6785.0 68.997223 12646.0 69.033821 21626.0 69.570709 3689.0 71.049438 20055.0 75.044411 27608.0 77.038857 14976.0 78.046692 18849.0 79.054558 372094.0 81.033791 287569.0 81.070137 210067.0 82.041687 7258.0 83.049248 21380.0 85.028503 16867.0 85.772057 3425.0 91.054169 31855.0 92.025803 13889.0 92.367844 4978.0 93.033638 26842.0 94.041367 72871.0 95.049263 70970.0 96.057068 208847.0 97.028191 7169.0 97.06501 5663.0 98.036148 5036.0 99.044006 15205.0 105.033707 10226.0 105.044533 7794.0 106.041191 7898.0 107.012642 7613.0 107.048927 31011.0 108.056953 76991.0 109.028412 63691.0 109.064796 286342.0 111.044243 14101.0 111.080353 72633.0 113.023323 41215.0 113.059677 66332.0 121.028427 50963.0 121.063843 3273.0 122.036179 246984.0 123.044029 21998.0 123.067574 15548.0 124.051903 427699.0 125.023064 4401.0 125.059792 6566.0 127.038353 5728.0 128.046799 71481.0 134.036133 3237.0 135.043671 7599.0 137.023224 111386.0 137.059464 6548.0 138.067657 6647.0 139.039444 37323.0 139.075333 602936.0 140.046356 4020.0 140.512131 3766.0 141.018295 80764.0 143.070496 24146.0 151.025711 5887.0 151.038818 117342.0 152.046738 875542.0 154.062393 125704.0 155.033096 3797.0 156.041595 140631.0 158.035477 3495.0 165.054108 3840.0 167.034241 3699.0 167.070847 6037.0 169.085541 32336.0 170.056076 11069.0 180.041641 6056.0 183.979095 5152.0 184.036942 74849.0 185.080963 35456.0 195.065155 5452148.0 196.067917 6104.0 199.002579 22492.0 208.618454 13079.0 318.04895 5172.0 334.045898 5584.0 360.757599 3353.0 364.093842 4697.0 382.053436 6395.0 382.104645 126838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119365 PEPMASS=404.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chloro-2,5-dimethoxyphenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl INCHI=InChI=1S/C18H20ClNO6/c1-22-13-9-12(14(23-2)8-11(13)19)20-18(21)10-6-15(24-3)17(26-5)16(7-10)25-4/h6-9H,1-5H3,(H,20,21) INCHIAUX=IEDPPUZDACCCIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119365 SCANS=16930 63.794369 2185.0 73.945396 3217.0 82.382721 2281.0 90.321152 2406.0 104.276482 2731.0 157.947647 2722.0 162.575638 2248.0 193.295914 2454.0 278.542206 2428.0 350.345581 2480.0 404.086761 208382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119366 PEPMASS=358.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-chloro-3-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-16(14)21-11)8-9-20-18(23)12-6-7-15(19)17(10-12)22(24)25/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=BCBYZBBSAIDXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119366 SCANS=16931 50.249111 2403.0 73.945053 2980.0 82.389229 3378.0 91.054123 10912.0 92.367493 3350.0 115.0541 12416.0 117.057503 25954.0 117.070023 33643.0 118.642807 3688.0 129.069641 14984.0 130.065155 36132.0 131.07428 6320.0 131.085464 30779.0 132.08107 5812.0 136.198685 3631.0 141.070114 25844.0 142.065399 4662.0 143.073044 624713.0 144.0811 20715.0 145.084274 3342.0 152.703476 2873.0 156.081161 44961.0 157.088593 33857.0 158.096573 3073132.0 169.976166 15514.0 171.973465 30109.0 172.099258 24617.0 183.979843 21826.0 185.976547 26676.0 188.107101 12120.0 213.018448 33069.0 227.021973 30395.0 312.886169 3375.0 341.067627 6038.0 358.095886 152674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119367 PEPMASS=356.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-chloro-3-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-16(14)21-11)8-9-20-18(23)12-6-7-15(19)17(10-12)22(24)25/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=BCBYZBBSAIDXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119367 SCANS=16932 54.47332 2478.0 66.010712 2840.0 79.899513 2571.0 84.990623 5371.0 91.019562 3058.0 92.997871 3935.0 110.838112 2519.0 114.54686 2492.0 130.066299 23217.0 137.56665 2539.0 141.982529 21070.0 155.985916 283204.0 171.98143 3284.0 182.001389 5049.0 185.402542 2770.0 198.991684 752209.0 199.08757 83166.0 199.97583 27900.0 208.912048 10450.0 223.763138 2830.0 292.366577 2955.0 308.002686 3029.0 356.080841 1738372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119368 PEPMASS=402.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-chloro-3-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-16(14)21-11)8-9-20-18(23)12-6-7-15(19)17(10-12)22(24)25/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=BCBYZBBSAIDXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119368 SCANS=16933 50.32933 2325.0 61.988209 4875.0 64.122437 2454.0 82.405487 3559.0 92.384201 2969.0 112.75853 2561.0 129.976105 4190.0 136.214706 2631.0 155.985825 37261.0 184.915436 2500.0 198.991867 35475.0 202.627609 2453.0 356.080811 349970.0 401.984772 3770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119369 PEPMASS=380.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-chloro-3-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-16(14)21-11)8-9-20-18(23)12-6-7-15(19)17(10-12)22(24)25/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=BCBYZBBSAIDXJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119369 SCANS=16934 50.075081 2234.0 56.965099 4055.0 62.65276 2129.0 76.928436 4876.0 82.39035 2456.0 97.910782 2364.0 129.071411 2394.0 143.07283 10059.0 144.081009 79968.0 145.084534 29506.0 156.080917 14286.0 157.088852 25704.0 158.095856 18514.0 159.100571 2873.0 314.85849 2390.0 379.56958 43071.0 380.076447 517565.0 380.566528 3704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119370 PEPMASS=283.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Genkwanin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 INCHIAUX=JPMYFOBNRRGFNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119370 SCANS=16935 59.013351 4121.0 61.315651 2106.0 65.860283 1898.0 92.373756 2730.0 117.034866 10218.0 118.656761 2360.0 136.197571 2331.0 151.003281 3438.0 171.046265 2180.0 211.039383 3365.0 213.500504 2436.0 215.165192 10467.0 218.919861 11718.0 219.13797 2966.0 236.931244 3855.0 239.03537 10241.0 240.043015 11113.0 267.030029 4280.0 268.037415 234892.0 283.06134 174804.0 283.09906 14368.0 283.192017 4231.0 304.470673 2216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119371 PEPMASS=285.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Genkwanin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 INCHIAUX=JPMYFOBNRRGFNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119371 SCANS=16936 57.034 6870.0 60.53228 3682.0 63.297581 3519.0 65.038727 4770.0 67.018097 61768.0 68.682373 4390.0 68.99752 18705.0 71.049652 3535.0 78.715797 3620.0 81.033661 32151.0 83.012741 5313.0 84.959877 4317.0 91.054237 56927.0 99.043854 21881.0 103.293091 3077.0 105.436012 3723.0 111.044487 5809.0 119.049049 273426.0 120.056847 46815.0 121.028267 94054.0 124.015343 238875.0 125.023392 4306.0 129.995285 3428.0 137.048279 4261.0 139.038498 7610.0 141.054581 17376.0 141.069962 5475.0 145.015427 5811.0 145.02829 159929.0 147.043808 3967.0 149.022522 4592.0 157.064026 4354.0 160.051056 29682.0 163.038589 6004.0 167.033661 784237.0 168.056839 20122.0 169.064972 28505.0 171.042923 5050.0 176.046417 7878.0 184.050812 8415.0 185.044006 108255.0 185.059967 17410.0 186.067627 38398.0 187.038712 114854.0 196.051483 55229.0 197.059219 189079.0 197.079987 7192.0 200.046051 4736.0 213.054214 145709.0 214.062225 26134.0 217.084045 6140.0 224.047379 30173.0 225.054153 97610.0 228.039917 5502.0 229.048599 5274.0 240.231766 14301.0 241.049149 26795.0 242.056854 3590472.0 243.063614 26155.0 253.048843 20580.0 257.08017 41193.0 270.051697 1697659.0 283.831268 4827.0 285.075134 11443958.0 299.542328 4047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119372 PEPMASS=567.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Genkwanin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1 INCHI=InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 INCHIAUX=JPMYFOBNRRGFNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119372 SCANS=16937 51.00909 2483.0 60.530651 2557.0 68.797523 2761.0 79.537399 2608.0 99.5476 2507.0 113.356392 2831.0 115.351967 2815.0 217.294205 3961.0 268.038483 20911.0 283.061859 16068.0 494.364868 2993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119373 PEPMASS=338.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-[2-(2-chlorophenoxy)ethy l]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCCOc2ccccc2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C15H16ClN3O4/c1-18-11(9-13(20)19(2)15(18)22)14(21)17-7-8-23-12-6-4-3-5-10(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21) INCHIAUX=ZBJDHQSCZOIQIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119373 SCANS=16938 52.89724 2969.0 54.034359 15298.0 55.018261 6609.0 56.049919 326659.0 56.965351 5134.0 57.04525 6942.0 58.02924 7166.0 58.065552 66804.0 65.039078 3991.0 67.018219 7128.0 68.013344 18770.0 68.049797 67968.0 69.033813 83715.0 69.044662 3538.0 69.057663 5130.0 70.02906 84493.0 70.065338 14005.0 72.04467 227794.0 74.931129 26818.0 75.292572 3082.0 80.049553 49845.0 81.034027 4937.0 82.028938 1619833.0 82.065247 154382.0 83.024338 15067.0 83.060547 190962.0 84.044533 453605.0 91.054527 25025.0 94.028923 8309.0 95.06044 13249.0 96.04438 92267.0 97.05217 188521.0 97.075943 59832.0 98.060158 38265.0 100.039223 4927.0 104.299606 4240.0 107.060249 6129.0 108.044312 68593.0 109.039513 21960.0 109.076103 8091.0 110.023682 8029.0 110.059822 37787.0 111.055153 224425.0 112.039253 19026.0 112.06295 34081.0 117.070259 4637.0 120.056793 15989.0 122.023582 6605.0 123.032127 5660.0 124.039032 67290.0 125.070793 1163107.0 126.054787 64609.0 126.077904 5972.0 127.030357 4979.0 127.050079 3772.0 129.009857 19012.0 130.017059 4969.0 136.039185 41448.0 139.050079 14039.0 140.057846 42826.0 141.065659 225725.0 143.045013 13328.0 143.072495 3756.0 143.688309 3481.0 144.080704 71555.0 148.027847 5118.0 149.346024 3867.0 153.065613 1541244.0 154.073425 1755531.0 155.02562 36246.0 155.045044 52432.0 155.081131 117398.0 157.060715 4391.0 158.031845 26208.0 165.066025 34550.0 166.060455 12071.0 166.073792 15949.0 167.045547 58892.0 167.081192 370666.0 168.07341 5185.0 168.089172 153774.0 172.117447 3553.0 181.060165 3699.0 182.0923 36061.0 186.063171 69155.0 202.975876 3556.0 210.086945 1480298.0 235.87236 3201.0 261.054626 5891.0 297.103638 4406.0 316.096405 13808.0 318.087158 38831.0 338.089325 3913564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119374 PEPMASS=336.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-[2-(2-chlorophenoxy)ethy l]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCCOc2ccccc2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C15H16ClN3O4/c1-18-11(9-13(20)19(2)15(18)22)14(21)17-7-8-23-12-6-4-3-5-10(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21) INCHIAUX=ZBJDHQSCZOIQIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119374 SCANS=16939 52.47929 2447.0 52.827549 2387.0 78.858269 2499.0 91.018921 14545.0 92.401787 3301.0 111.148956 2462.0 118.689949 2493.0 126.894493 3706.0 126.995773 2878966.0 135.780487 2653.0 139.051651 3028.0 184.25621 3116.0 217.674362 2856.0 336.392059 2926.0 338.554932 3006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119375 PEPMASS=372.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-[2-(2-chlorophenoxy)ethy l]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCCOc2ccccc2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C15H16ClN3O4/c1-18-11(9-13(20)19(2)15(18)22)14(21)17-7-8-23-12-6-4-3-5-10(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21) INCHIAUX=ZBJDHQSCZOIQIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119375 SCANS=16940 52.516392 2355.0 56.80759 2005.0 58.688301 2324.0 59.338551 2552.0 62.793671 2370.0 82.418694 2799.0 87.925377 2415.0 97.962891 2307.0 101.727371 2320.0 103.920853 2801.0 119.398453 2302.0 126.995796 734267.0 187.810623 2350.0 235.925888 10003.0 335.60965 2298.0 336.07724 16478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119376 PEPMASS=675.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-[2-(2-chlorophenoxy)ethy l]carboxamide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCCOc2ccccc2Cl)cc(=O)n(C)c1=O INCHI=InChI=1S/C15H16ClN3O4/c1-18-11(9-13(20)19(2)15(18)22)14(21)17-7-8-23-12-6-4-3-5-10(12)16/h3-6,9H,7-8H2,1-2H3,(H,17,21) INCHIAUX=ZBJDHQSCZOIQIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119376 SCANS=16941 56.049881 72339.0 58.065529 6892.0 68.013634 4706.0 68.049721 13073.0 69.033867 15081.0 70.02903 6755.0 72.044617 43226.0 73.96447 3809.0 80.049744 6232.0 82.028908 366099.0 82.065369 41524.0 82.416489 3228.0 83.060539 41026.0 84.04454 113286.0 91.054657 4187.0 94.0289 3640.0 96.044121 22715.0 97.052238 26656.0 97.076073 14593.0 98.059853 5953.0 108.044052 6679.0 109.07589 4050.0 110.059753 6217.0 111.055092 57650.0 124.039047 24707.0 125.070793 359643.0 126.054459 16122.0 136.039017 16731.0 140.058121 6114.0 141.065643 62846.0 153.065613 726757.0 154.073349 377101.0 155.025589 7293.0 155.044556 6839.0 155.081299 34096.0 165.066071 5988.0 166.074341 5385.0 167.04541 28712.0 167.081085 73428.0 168.089035 43990.0 182.092941 6463.0 186.06282 7340.0 210.08696 348944.0 210.727432 5246.0 210.746628 5284.0 236.253448 3901.0 273.626648 3340.0 338.089355 1592884.0 439.045837 3950.0 547.148193 3955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119377 PEPMASS=524.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C29H33NO8/c1-15-25(29(32)38-7)26(18-13-23(35-4)28(37-6)24(14-18)36-5)27-19(30-15)10-17(11-20(27)31)16-8-9-21(33-2)22(12-16)34-3/h8-9,12-14,17,26,30H,10-11H2,1-7H3 INCHIAUX=GZEFCMIQEJLETH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119377 SCANS=16942 53.039028 7100.0 60.72234 3461.0 65.112823 3107.0 66.742348 3907.0 67.011581 3448.0 79.05426 3790.0 81.070129 3496.0 84.551086 4007.0 91.053993 3739.0 92.049591 5434.0 100.797523 3425.0 103.05439 6981.0 104.04982 15854.0 106.065201 4230.0 107.04937 3869.0 108.057167 7356.0 108.080673 21408.0 110.861397 3380.0 122.059761 8059.0 124.051903 47588.0 130.065002 102961.0 131.07283 131514.0 132.044205 125785.0 133.05217 4466.0 134.059738 28613.0 135.043427 8491.0 136.039001 19921.0 136.050873 5395.0 136.075577 16704.0 139.075302 70252.0 140.049622 3408.0 146.059967 5520.0 146.096344 47876.0 148.075592 4901.0 149.047012 654398.0 151.039169 4707.0 151.075195 101230.0 154.049561 37454.0 158.059967 370887.0 159.06778 7675.0 160.039185 625724.0 164.070435 1024091.0 166.086502 5418.0 170.954376 3926.0 173.08403 4566.0 174.090866 80760.0 176.070221 5731.0 178.049652 15519.0 179.093979 52274.0 180.065643 8700.0 186.05481 446100.0 188.069794 5620.0 190.085922 192141.0 191.070297 15183.0 192.065262 1968302.0 195.064423 4725.0 197.067383 32661.0 204.065735 5942.0 205.073181 18672.0 206.080521 30539.0 210.090744 5959.0 218.080917 631779.0 220.097595 5282.0 222.813492 3744.0 236.091217 22328.0 238.084961 4526.0 252.10025 7366.0 264.099792 4417.0 280.09668 18080.0 282.111328 13867.0 290.671326 3574.0 294.11087 6391.0 296.091614 8147.0 296.126648 7164.0 297.13031 3558.0 298.106354 22753.0 308.091309 150984.0 312.122223 58343.0 313.095795 6450.0 314.137726 4721.0 322.106598 7408.0 324.122467 36713.0 326.101746 230854.0 340.117188 240098.0 341.124542 8470.0 356.14859 3920026.0 369.562866 4073.0 404.353668 3743.0 492.200256 56552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119378 PEPMASS=546.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C29H33NO8/c1-15-25(29(32)38-7)26(18-13-23(35-4)28(37-6)24(14-18)36-5)27-19(30-15)10-17(11-20(27)31)16-8-9-21(33-2)22(12-16)34-3/h8-9,12-14,17,26,30H,10-11H2,1-7H3 INCHIAUX=GZEFCMIQEJLETH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119378 SCANS=16943 57.2658 3649.0 59.95863 3210.0 92.373978 3742.0 104.149651 3827.0 104.284218 5040.0 129.936172 3634.0 136.206711 4815.0 193.542892 3711.0 298.223236 3951.0 425.127991 4251.0 484.133423 7726.0 485.143219 20415.0 512.174011 14449.0 516.156433 5650.0 530.178833 13624.0 531.185486 73283.0 546.209351 7868351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119379 PEPMASS=522.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C29H33NO8/c1-15-25(29(32)38-7)26(18-13-23(35-4)28(37-6)24(14-18)36-5)27-19(30-15)10-17(11-20(27)31)16-8-9-21(33-2)22(12-16)34-3/h8-9,12-14,17,26,30H,10-11H2,1-7H3 INCHIAUX=GZEFCMIQEJLETH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119379 SCANS=16944 55.01833 6410.0 63.02338 8031.0 65.002823 155678.0 65.039253 16271.0 67.018433 39754.0 68.997772 7683.0 71.955597 3864.0 79.018921 32110.0 81.034248 135890.0 82.005409 6578.0 85.786751 3435.0 93.034492 75586.0 95.013992 30054.0 96.992958 25607.0 97.029472 49859.0 98.000954 8787.0 99.008728 16367.0 106.029892 8573.0 106.065903 20381.0 107.01368 9433.0 108.021637 21430.0 109.021446 8280.0 109.029427 188996.0 110.000923 102623.0 111.008759 25196.0 112.987541 22237.0 118.675781 4408.0 119.050049 22507.0 120.993073 255853.0 121.029243 67122.0 122.001083 22031.0 123.008713 100394.0 123.045258 17188.0 124.988007 33719.0 125.024261 121464.0 125.995773 148248.0 129.990433 7868.0 134.037521 7730.0 135.045654 6381.0 137.024414 1147340.0 137.995895 170813.0 138.032135 83024.0 139.003555 22338.0 140.011414 26544.0 141.019379 93138.0 144.045441 21466.0 145.052902 3981.0 146.024796 40427.0 147.032516 45564.0 147.045441 16923.0 149.048126 93051.0 149.061035 42292.0 151.041061 4240.0 153.019333 576086.0 153.055725 91229.0 153.990967 77623.0 155.035004 244856.0 158.06105 68058.0 160.040222 6474.0 164.07164 175673.0 168.042755 95291.0 169.01416 33720.0 172.076401 6366.0 173.048676 4382.0 174.019363 18177.0 181.014709 48527.0 181.037796 70576.0 188.035324 17856.0 197.048111 7351.0 203.058472 16222.0 210.056702 7687.0 210.098709 6966.0 211.060455 5397.0 216.066437 267767.0 222.053482 4216.0 225.043732 14317.0 226.051376 8898.0 227.058807 5075.0 236.071671 17355.0 236.108215 20250.0 237.079742 9746.0 238.050735 59997.0 238.085114 34173.0 239.058884 6507.0 240.065964 7646.0 242.044693 4623.0 248.072266 18844.0 249.078354 3957.0 250.052399 4608.0 250.087799 9547.0 251.059845 3914.0 251.095139 24371.0 252.071365 4528.0 252.100983 35289.0 253.040024 6376.0 253.07489 9820.0 254.082779 27048.0 255.054459 4154.0 262.08728 8235.0 264.067535 31683.0 264.103973 19030.0 265.074951 27724.0 266.049347 7124.0 266.082703 106018.0 266.118744 59379.0 268.061768 74454.0 268.098358 23975.0 269.070984 16143.0 269.104065 10946.0 270.077759 30112.0 278.083313 14810.0 278.117706 19096.0 279.089844 18771.0 280.063202 8817.0 280.097168 128971.0 281.069397 47781.0 281.106079 30706.0 282.078278 53623.0 283.083191 7979.0 284.056915 98634.0 284.094696 7016.0 284.128357 43337.0 285.064392 34459.0 285.098145 10231.0 286.073151 4970.0 290.082092 6721.0 292.060974 30522.0 293.067871 5051.0 294.078003 13767.0 294.113129 145244.0 295.086395 35123.0 296.055878 20511.0 296.092926 143170.0 296.129639 74593.0 297.063477 18167.0 297.099243 5245.0 298.071808 15842.0 298.108185 15906.0 299.079773 103801.0 299.115906 6789.0 300.090088 6553.0 306.077454 15167.0 308.059723 9417.0 308.092865 22383.0 309.024384 7101.0 309.064423 176139.0 310.072266 15132.0 310.108795 64923.0 311.082428 5092.0 313.059235 9084.0 314.103943 57586.0 315.110779 21240.0 320.092377 5399.0 322.072327 20461.0 322.110168 9663.0 323.07962 155538.0 324.087769 495026.0 325.095154 201818.0 336.088562 7334.0 338.103455 275114.0 339.109924 50136.0 340.119904 71628.0 346.107208 20956.0 347.116241 17304.0 354.134674 255943.0 358.109985 18988.0 360.08667 5531.0 360.125214 66108.0 361.132233 57971.0 362.13916 49942.0 372.125732 15720.0 373.134613 15124.0 374.101288 39266.0 375.109619 28185.0 384.087494 17604.0 385.092896 6387.0 386.104309 20066.0 387.067078 11192.0 387.118805 6463.0 388.120331 27099.0 389.131042 31137.0 390.134796 178389.0 400.122375 34543.0 401.130493 39832.0 402.088013 78411.0 402.143616 26940.0 403.105621 48589.0 404.151459 14619.0 406.125214 6269.0 412.083893 8310.0 413.089508 7309.0 414.096222 8433.0 416.107544 29889.0 417.122131 151809.0 418.129425 673909.0 428.114777 24527.0 429.12381 9825.0 430.089447 168681.0 431.135651 21551.0 432.145508 90000.0 433.151825 105858.0 434.124023 31888.0 444.109039 25141.0 445.115875 55375.0 448.183136 42562.0 459.130524 9240.0 460.141602 46356.0 461.148529 45871.0 462.119751 62112.0 464.171844 19570.0 476.173615 7715.0 477.140167 34493.0 490.188049 19026.0 492.163727 47622.0 507.189301 143063.0 519.098083 5955.0 522.213745 7472593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119380 PEPMASS=568.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(OC)c(OC)c3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C29H33NO8/c1-15-25(29(32)38-7)26(18-13-23(35-4)28(37-6)24(14-18)36-5)27-19(30-15)10-17(11-20(27)31)16-8-9-21(33-2)22(12-16)34-3/h8-9,12-14,17,26,30H,10-11H2,1-7H3 INCHIAUX=GZEFCMIQEJLETH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119380 SCANS=16945 54.47747 2485.0 78.918587 32114.0 104.297546 2780.0 137.02449 19291.0 137.996567 3398.0 153.019348 5217.0 227.96698 4934.0 295.954712 20001.0 296.130249 2770.0 303.236633 10790.0 324.090668 5133.0 354.137451 3081.0 418.131348 5692.0 522.213501 165627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119381 PEPMASS=347.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cortodoxone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1 INCHIAUX=WHBHBVVOGNECLV-VLAJLFEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119381 SCANS=16946 55.018459 23933.0 55.054771 16726.0 57.033989 6579.0 57.807091 3687.0 65.039177 15106.0 67.054626 132973.0 69.033958 25965.0 69.070267 103704.0 71.04966 15420.0 75.044273 3524.0 77.039047 4020.0 79.054497 450178.0 81.033836 16006.0 81.070137 461061.0 83.049362 288680.0 83.085289 5327.0 85.065079 3925.0 91.054283 191372.0 93.069962 223988.0 95.049561 47851.0 95.07872 5168.0 95.08564 215129.0 97.06485 4032689.0 99.043831 8697.0 103.054131 14179.0 104.268356 5449.0 105.069893 259825.0 107.04879 38583.0 107.08548 167096.0 109.064812 3905316.0 109.101196 36477.0 111.044006 5234.0 111.080063 29454.0 112.588142 3609.0 113.059807 8740.0 115.054497 6850.0 117.069771 98284.0 119.085548 243092.0 121.064713 131397.0 121.101143 76304.0 123.080368 439098.0 123.116989 5781.0 125.059464 20661.0 128.062408 16280.0 129.069901 81856.0 130.078415 5022.0 131.085541 217279.0 133.065033 29073.0 133.101089 168351.0 135.080429 61690.0 135.116516 46572.0 136.188248 4602.0 137.095993 36513.0 139.075348 4557.0 141.069519 49173.0 142.077545 32252.0 143.085571 173327.0 144.093719 8816.0 145.06459 8554.0 145.101151 256403.0 147.080276 71033.0 147.116714 125413.0 149.0961 83964.0 149.132568 14911.0 151.075409 21519.0 151.112122 9318.0 153.069733 4880.0 153.09111 8727.0 154.077652 16031.0 155.085403 81526.0 156.094467 9116.0 157.101105 160395.0 158.109589 5138.0 159.080704 36835.0 159.116806 208192.0 160.125137 8836.0 161.09613 63166.0 161.132446 75808.0 163.111984 108608.0 163.148422 4095.0 165.069458 6229.0 166.078308 6088.0 167.085083 28935.0 168.093185 23448.0 169.101089 136769.0 170.108643 17840.0 171.080154 18667.0 171.116821 117786.0 172.124237 4468.0 173.096237 56362.0 173.132416 128644.0 173.149368 5707.0 175.11174 59413.0 175.148331 33879.0 177.127563 59137.0 179.085999 20739.0 180.093307 8489.0 181.101334 62022.0 182.108963 19288.0 183.080063 4504.0 183.116653 101021.0 184.124023 6280.0 185.095398 22870.0 185.132553 111526.0 187.006256 4286.0 187.111389 56748.0 187.147903 57620.0 189.127335 39444.0 191.142944 16486.0 192.094177 5266.0 193.101379 23474.0 194.108932 18809.0 195.116852 61556.0 196.057236 4550.0 196.124649 6148.0 197.097382 4479.0 197.132324 75542.0 199.111755 24230.0 199.147873 35334.0 201.127548 37236.0 201.163452 16708.0 203.143387 46540.0 205.100739 6074.0 207.116852 19600.0 208.125137 4186.0 209.096207 4367.0 209.132706 66597.0 210.139877 9145.0 210.694138 4566.0 211.112106 8060.0 211.147751 64802.0 213.127289 16104.0 213.163437 33583.0 215.142517 38685.0 217.158188 6472.0 219.117172 7779.0 219.139847 5193.0 220.126068 3699.0 221.13176 17913.0 221.153976 7525.0 223.148254 44810.0 225.126022 15429.0 225.164154 58059.0 227.142715 24952.0 227.179535 7161.0 229.158737 28875.0 233.132431 6546.0 235.149445 34813.0 237.128357 4743.0 237.163712 29173.0 239.142532 8282.0 239.180359 6286.0 241.158051 30351.0 243.173584 39093.0 247.170502 12678.0 249.163376 16037.0 250.970169 4294.0 251.142654 5400.0 251.179306 45923.0 252.187073 23846.0 253.160065 57126.0 253.190918 45415.0 255.174149 16889.0 255.203415 5506.0 263.17926 8344.0 265.19516 26963.0 267.173889 14660.0 269.157135 7893.0 269.18924 101614.0 270.197723 19391.0 271.172577 8794.0 271.204407 57895.0 275.179657 15140.0 281.189178 37012.0 283.173126 6556.0 283.205994 38858.0 287.199677 8348.0 293.189941 78678.0 299.199799 79655.0 301.216187 5429.0 311.200195 202445.0 317.210052 39125.0 329.175781 4337.0 329.21048 276973.0 347.221283 4532670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119382 PEPMASS=391.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cortodoxone CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1 INCHIAUX=WHBHBVVOGNECLV-VLAJLFEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119382 SCANS=16947 72.404869 2332.0 108.326714 2260.0 140.436569 2612.0 157.959015 2961.0 254.907516 4243.0 274.216431 2570.0 276.889679 3245.0 281.155518 2814.0 285.186584 36375.0 294.89682 2408.0 297.151855 2711.0 299.165588 92421.0 313.180878 173450.0 315.197693 8781.0 327.197266 5775.0 344.880463 3740.0 345.208374 2826.0 347.185699 20952.0 391.212494 3946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119383 PEPMASS=381.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cortodoxone CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1 INCHIAUX=WHBHBVVOGNECLV-VLAJLFEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119383 SCANS=16948 61.947552 2269.0 72.856209 2322.0 73.956573 2703.0 107.886124 2180.0 113.800056 2307.0 146.961761 5626.0 174.956192 3545.0 192.14238 2296.0 209.690048 6660.0 381.186951 4792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119384 PEPMASS=329.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cortodoxone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1 INCHIAUX=WHBHBVVOGNECLV-VLAJLFEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119384 SCANS=16949 51.403439 2332.0 53.039051 2845.0 54.523109 2498.0 55.018169 2613.0 55.054562 3920.0 67.054573 12792.0 69.070122 4457.0 79.054482 26449.0 81.070122 33542.0 83.049316 32714.0 91.054367 24614.0 93.07003 26556.0 95.048973 3717.0 95.085609 24266.0 95.805168 2563.0 97.064796 143514.0 98.98423 34963.0 99.04377 2910.0 105.069901 36954.0 107.04892 3511.0 107.085243 19585.0 109.064796 120643.0 109.100868 3226.0 117.069687 17831.0 119.08551 25012.0 121.064987 20600.0 121.100739 4408.0 123.080338 40267.0 125.059334 4959.0 128.062027 4610.0 129.069412 11094.0 131.085709 23326.0 133.100922 17946.0 135.080154 3651.0 135.116913 2781.0 141.06926 3423.0 142.077042 4640.0 143.085602 25204.0 145.100998 31937.0 147.080322 12409.0 147.116074 16553.0 149.095993 13462.0 155.085205 11690.0 157.101242 23971.0 159.116882 26312.0 161.095871 5163.0 161.131973 4531.0 163.111374 13985.0 167.084808 4188.0 169.100723 16010.0 171.116287 15000.0 173.095978 14373.0 173.132126 12512.0 175.112061 12383.0 181.101395 4980.0 183.116913 13662.0 185.095428 3325.0 185.132965 24240.0 187.111313 13015.0 187.147842 5087.0 195.117615 2606.0 197.131653 5342.0 199.147308 4777.0 201.127289 5868.0 203.143829 2961.0 208.278473 2877.0 209.133316 5489.0 210.268539 2480.0 211.148026 3916.0 213.126968 9495.0 213.162781 2765.0 215.143555 39063.0 216.15033 4097.0 223.147659 4306.0 225.126862 2705.0 225.162796 4670.0 227.142288 3495.0 228.15094 43542.0 229.159943 3408.0 230.165771 5330.0 237.161911 2898.0 241.158813 4011.0 243.174026 74468.0 251.17897 5720.0 252.187881 2947.0 253.158737 6138.0 269.188934 16318.0 271.204437 2556.0 275.178345 3482.0 277.584015 2873.0 283.205627 4865.0 293.189606 25398.0 299.199799 3941.0 311.200073 46909.0 329.210571 434336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119385 PEPMASS=452.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazinyl}-N-(3-methylthiophenyl)ace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cccc(SC)c4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O3S/c1-3-18-7-8-23-22(13-18)19(14-25(30)31-23)16-27-9-11-28(12-10-27)17-24(29)26-20-5-4-6-21(15-20)32-2/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29) INCHIAUX=NGTSRFJHFKEKPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119385 SCANS=16950 56.04995 97832.0 57.057751 3069.0 57.287899 2520.0 58.065578 26538.0 58.407341 2417.0 59.072659 2782.0 61.314461 2480.0 66.763977 2776.0 68.049667 2449.0 69.04541 3383.0 70.065514 210446.0 72.080994 26381.0 80.334129 2549.0 82.052834 38605.0 82.065308 4427.0 83.060822 4442.0 96.068489 6389.0 97.076118 760107.0 98.077469 3244.0 98.083794 29331.0 99.091927 19126.0 104.321083 3258.0 111.092041 10452.0 159.079483 20522.0 173.096176 11242.0 187.075897 3925.0 200.107254 13706.0 214.122818 3448.0 228.102051 16962.0 240.103546 3053.0 242.117218 35479.0 270.136047 4947.0 285.159546 296676.0 295.885498 2659.0 395.042999 3171.0 452.199585 582068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119386 PEPMASS=474.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazinyl}-N-(3-methylthiophenyl)ace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cccc(SC)c4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O3S/c1-3-18-7-8-23-22(13-18)19(14-25(30)31-23)16-27-9-11-28(12-10-27)17-24(29)26-20-5-4-6-21(15-20)32-2/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29) INCHIAUX=NGTSRFJHFKEKPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119386 SCANS=16951 74.752228 2855.0 89.366722 2899.0 110.098183 2809.0 136.242096 2960.0 217.063232 3031.0 221.668091 3278.0 286.098907 10820.0 290.541534 2736.0 474.181732 1782288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119387 PEPMASS=496.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazinyl}-N-(3-methylthiophenyl)ace tamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cccc(SC)c4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O3S/c1-3-18-7-8-23-22(13-18)19(14-25(30)31-23)16-27-9-11-28(12-10-27)17-24(29)26-20-5-4-6-21(15-20)32-2/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29) INCHIAUX=NGTSRFJHFKEKPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119387 SCANS=16952 55.2393 2249.0 68.303757 2535.0 70.552231 2128.0 73.975143 2676.0 75.00441 2529.0 78.553886 2446.0 103.393227 2306.0 113.538597 2436.0 115.088516 2578.0 118.685272 3054.0 123.015472 17704.0 128.985779 2680.0 136.247177 2524.0 138.038483 39288.0 150.001984 27492.0 158.015411 3480.0 186.093414 4619.0 187.077347 2608.0 195.060074 9380.0 223.090469 4939.0 264.115692 4228.0 291.885223 4566.0 359.870422 2578.0 450.186188 140974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119388 PEPMASS=450.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethyl-2-oxochromen-4-yl)methyl]piperazinyl}-N-(3-methylthiophenyl)ace tamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cccc(SC)c4)CC3)c2c1 INCHI=InChI=1S/C25H29N3O3S/c1-3-18-7-8-23-22(13-18)19(14-25(30)31-23)16-27-9-11-28(12-10-27)17-24(29)26-20-5-4-6-21(15-20)32-2/h4-8,13-15H,3,9-12,16-17H2,1-2H3,(H,26,29) INCHIAUX=NGTSRFJHFKEKPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119388 SCANS=16953 51.809849 3172.0 52.35038 2542.0 52.553299 2869.0 57.24651 2619.0 82.029747 38838.0 92.408867 3309.0 104.318687 2863.0 118.69558 3447.0 121.029381 3961.0 121.06591 3937.0 123.01487 392106.0 125.072128 3298.0 136.254654 3781.0 138.038284 551605.0 144.045807 14974.0 145.065842 58927.0 147.081818 22312.0 150.001862 475120.0 159.082153 28783.0 162.498016 3493.0 164.017761 49135.0 164.052811 4511.0 171.068634 4107.0 172.076767 3458.0 173.098221 4223.0 175.076691 11644.0 182.028687 5105.0 185.061539 3738.0 185.097351 12112.0 186.09227 121903.0 187.076477 55700.0 195.059631 117144.0 198.092926 4360.0 199.063171 5767.0 200.108078 6175.0 201.078598 24090.0 202.08786 16625.0 203.058899 15354.0 207.059998 12280.0 211.012985 4730.0 212.072571 3823.0 214.08728 39097.0 214.124207 3605.0 219.060638 3577.0 221.0755 19677.0 223.091507 85249.0 228.102905 24170.0 230.119293 13105.0 235.091293 4501.0 238.103165 7009.0 248.087952 11657.0 257.093079 46816.0 258.219604 2758.0 264.118134 53942.0 283.146698 5167.0 285.160767 13214.0 301.874939 2856.0 308.517242 3285.0 311.142548 4873.0 433.398895 3098.0 450.186584 1161758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119389 PEPMASS=297.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 INCHI=InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21) INCHIAUX=MZLDSYCNJZQTAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119389 SCANS=16954 54.544899 2297.0 59.852772 2463.0 61.968559 2953.0 65.503403 2191.0 67.018517 281154.0 68.013733 15947.0 68.995331 38042.0 69.030037 4287.0 69.034248 87869.0 72.008781 5553.0 79.018623 46040.0 79.503769 2399.0 82.00959 2794.0 92.391373 3635.0 92.767517 2401.0 95.013809 33471.0 96.045349 15579.0 97.029297 16209.0 100.003807 11134.0 106.029892 5318.0 110.024696 130706.0 111.008926 4721.0 112.985519 39129.0 116.050537 173076.0 122.024544 3027.0 124.030258 5016.0 124.040283 118004.0 130.066422 19298.0 136.040253 10548.0 138.01915 4837.0 142.066162 32974.0 146.088638 2416.0 150.019501 43878.0 157.077362 4257.0 158.060883 4566.0 159.092865 3901.0 168.030319 495873.0 183.056473 11810.0 185.071793 31971.0 186.057297 4100.0 209.003647 3775.0 209.02446 8878.0 253.09845 125191.0 297.088135 1078328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119390 PEPMASS=299.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 INCHI=InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21) INCHIAUX=MZLDSYCNJZQTAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119390 SCANS=16955 57.897491 3840.0 60.21558 3867.0 65.038879 62356.0 67.054642 26131.0 68.049767 7714.0 69.033859 18615.0 69.992683 69184.0 80.049698 210363.0 81.033707 319337.0 82.065361 17003.0 83.013107 15642.0 91.054321 40090.0 92.049507 5579.0 93.033752 8666.0 94.028763 66439.0 95.012817 6381422.0 96.044319 150864.0 96.658257 4356.0 103.054108 33153.0 104.286873 5533.0 108.044289 461172.0 109.028214 6534.0 110.059929 140473.0 110.06823 7331.0 111.98262 3785.0 112.039124 98195.0 113.023148 76503.0 115.054153 193924.0 116.049843 8228.0 117.057137 122623.0 117.069763 45077.0 118.06498 785226.0 128.04921 4495.0 130.065063 3928413.0 132.080612 277664.0 136.039215 1142533.0 136.216721 3863.0 140.0495 5596.0 142.052185 10664.0 142.065033 455955.0 143.072815 80745.0 144.044266 640248.0 144.080475 256796.0 146.059891 868350.0 152.03447 6460.0 154.064636 9218.0 155.059494 4769.0 155.085861 8732.0 157.076187 66040.0 158.060898 106372.0 158.083588 458224.0 159.091492 204224.0 160.075439 372119.0 164.033859 39288.0 165.069336 58895.0 167.060303 17210.0 167.072815 303219.0 168.080338 73636.0 169.07608 4952.0 170.05983 1272737.0 171.055466 14672.0 172.062302 9421.0 180.08046 527267.0 181.088455 54375.0 182.044739 106377.0 182.096252 469506.0 185.070663 364168.0 188.070297 1225700.0 191.072647 22369.0 192.080429 73834.0 196.075211 32160.0 197.084488 6237.0 206.082886 36570.0 207.067642 65599.0 207.091309 38032.0 208.075653 165587.0 209.083511 5975.0 210.091049 371259.0 220.07016 4101.0 224.070465 22568.0 224.094254 7526.0 225.102127 15095.0 226.085205 9446.0 231.076538 6722.0 235.086517 99732.0 236.04245 6118.0 236.070053 281321.0 253.096725 5068415.0 263.081543 29992.0 281.0914 292399.0 282.075714 30118.0 299.101959 266043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119391 PEPMASS=321.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 INCHI=InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21) INCHIAUX=MZLDSYCNJZQTAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119391 SCANS=16956 55.956169 2513.0 75.980309 2425.0 82.390457 2744.0 92.368317 3343.0 99.87719 2628.0 104.275772 3678.0 118.643097 3671.0 124.495171 2231.0 135.005188 42128.0 181.073425 258612.0 182.057907 2932.0 192.549973 2409.0 195.062042 2335.0 210.052399 11396.0 211.966599 3563.0 243.976685 2674.0 321.084045 2008810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119392 PEPMASS=595.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-furylcarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1 INCHI=InChI=1S/C16H14N2O4/c19-15(14-6-3-7-22-14)18-13(16(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-7,9,13,17H,8H2,(H,18,19)(H,20,21) INCHIAUX=MZLDSYCNJZQTAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119392 SCANS=16957 52.962959 2766.0 66.809082 3095.0 67.018547 32292.0 69.034088 13165.0 76.251007 2779.0 92.387848 4009.0 95.013863 4244.0 104.298813 2711.0 110.024712 26854.0 116.050323 24040.0 124.040558 29460.0 130.689468 3250.0 150.019699 12938.0 168.030212 31937.0 185.073563 3269.0 213.801559 2896.0 297.087982 325030.0 507.792084 2976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119393 PEPMASS=420.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c1 INCHI=InChI=1S/C25H29N3O3/c1-17-4-6-19(3)22(12-17)26-24(29)16-28-10-8-27(9-11-28)15-20-14-25(30)31-23-13-18(2)5-7-21(20)23/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,29) INCHIAUX=KZTNBUSIRSVZGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119393 SCANS=16958 54.034451 4105.0 55.042252 15717.0 56.049992 413797.0 57.057819 6601.0 58.062431 6039.0 58.06562 129491.0 66.306221 3106.0 68.04995 27962.0 69.045143 17543.0 70.065536 1127638.0 72.045029 4374.0 72.081139 127818.0 73.972672 3667.0 75.512703 3265.0 78.110947 2905.0 80.049492 17355.0 81.0448 7874.0 82.052834 195203.0 82.065323 20406.0 83.060707 28865.0 84.081146 16088.0 85.076401 25491.0 91.054649 3492.0 96.068367 61090.0 97.076134 4123020.0 98.083847 137071.0 99.091652 53832.0 104.313553 3916.0 108.632896 3137.0 111.091652 55402.0 112.099419 20422.0 117.069839 13781.0 122.095917 3727.0 128.061951 19157.0 129.069489 22372.0 131.085297 27123.0 134.096283 16721.0 143.085709 17064.0 145.064682 75620.0 147.080536 5255.0 148.112091 3964.0 149.816254 3651.0 155.0858 6292.0 158.072083 4118.0 159.080444 43723.0 161.059692 7636.0 167.07251 5174.0 170.095963 12505.0 173.059494 32571.0 174.090652 12078.0 175.074875 5102.0 184.112213 3681.0 185.060822 11627.0 185.081421 4929.0 186.091553 82530.0 187.075485 29916.0 188.10643 4546.0 197.059174 6968.0 199.074738 3443.0 200.070511 14138.0 200.106873 37462.0 211.934006 3740.0 211.953964 4635.0 212.070343 13382.0 213.077835 4533.0 214.086136 123431.0 216.101685 7610.0 226.086411 33406.0 228.101776 176350.0 240.101654 5434.0 243.149338 5530.0 255.11171 6839.0 256.121521 33589.0 271.14386 1663865.0 306.987946 4012.0 402.359406 3199.0 420.227661 2497970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119394 PEPMASS=442.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c1 INCHI=InChI=1S/C25H29N3O3/c1-17-4-6-19(3)22(12-17)26-24(29)16-28-10-8-27(9-11-28)15-20-14-25(30)31-23-13-18(2)5-7-21(20)23/h4-7,12-14H,8-11,15-16H2,1-3H3,(H,26,29) INCHIAUX=KZTNBUSIRSVZGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119394 SCANS=16959 56.544109 2446.0 58.34219 2424.0 71.333839 2502.0 82.429047 3057.0 89.003319 3243.0 92.411133 3490.0 99.211517 3084.0 116.315117 2846.0 129.364212 2681.0 146.899155 2899.0 149.135498 2817.0 153.264023 2484.0 177.530701 2870.0 197.899582 2912.0 268.142242 15127.0 281.948608 2807.0 442.209839 1735058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119395 PEPMASS=338.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cccc([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C19H19N3O3/c1-12-6-7-18-17(10-12)16(13(2)21-18)8-9-20-19(23)14-4-3-5-15(11-14)22(24)25/h3-7,10-11,21H,8-9H2,1-2H3,(H,20,23) INCHIAUX=OSOBBRZDJXXSCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119395 SCANS=16960 68.399483 3503.0 80.049713 7899.0 91.054314 40382.0 104.318466 5791.0 105.069717 19765.0 115.054123 7646.0 116.062019 7954.0 128.062149 6452.0 129.069183 28414.0 130.064819 51102.0 130.075943 9997.0 131.072906 80953.0 131.085358 176230.0 136.01503 35701.0 143.08548 13371.0 144.080414 77078.0 145.088028 20560.0 145.100922 78041.0 146.096252 34315.0 150.018555 162791.0 153.070816 6049.0 154.063553 5063.0 155.085434 83388.0 156.080505 198614.0 157.08847 3658353.0 158.096359 52813.0 159.099457 51202.0 160.110794 6030.0 170.09584 23258.0 171.103958 86848.0 171.522415 5319.0 172.111847 11842809.0 172.703735 5626.0 179.057526 100887.0 193.06044 172094.0 289.110352 5558.0 303.115631 4364.0 309.123169 5454.0 321.122681 45593.0 338.149109 1083299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119396 PEPMASS=336.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cccc([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C19H19N3O3/c1-12-6-7-18-17(10-12)16(13(2)21-18)8-9-20-19(23)14-4-3-5-15(11-14)22(24)25/h3-7,10-11,21H,8-9H2,1-2H3,(H,20,23) INCHIAUX=OSOBBRZDJXXSCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119396 SCANS=16961 62.144539 2276.0 73.976158 2964.0 74.226784 2598.0 74.760696 2192.0 95.013527 9144.0 104.320663 2679.0 108.021584 32393.0 109.514381 2393.0 110.607811 2754.0 122.02475 61575.0 136.253525 4354.0 144.08197 18734.0 165.030518 730338.0 166.014038 4791.0 185.455124 3200.0 209.39003 5085.0 213.103714 13404.0 261.88858 3322.0 336.135468 1413981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119397 PEPMASS=382.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cccc([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C19H19N3O3/c1-12-6-7-18-17(10-12)16(13(2)21-18)8-9-20-19(23)14-4-3-5-15(11-14)22(24)25/h3-7,10-11,21H,8-9H2,1-2H3,(H,20,23) INCHIAUX=OSOBBRZDJXXSCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119397 SCANS=16962 66.760498 2175.0 82.423866 2586.0 122.024689 4931.0 165.030609 51981.0 336.135315 281479.0 381.980316 5240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119398 PEPMASS=360.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](3-nitrophenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cccc([N+](=O)[O-])c3)c2c1 INCHI=InChI=1S/C19H19N3O3/c1-12-6-7-18-17(10-12)16(13(2)21-18)8-9-20-19(23)14-4-3-5-15(11-14)22(24)25/h3-7,10-11,21H,8-9H2,1-2H3,(H,20,23) INCHIAUX=OSOBBRZDJXXSCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119398 SCANS=16963 69.041931 2381.0 79.332657 2704.0 82.412277 2320.0 82.662437 2700.0 104.302467 2224.0 121.673851 2460.0 158.096039 11216.0 172.110199 2686.0 209.522949 11384.0 220.695908 2407.0 331.043518 2924.0 359.618042 4264.0 360.131378 1185112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119399 PEPMASS=285.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate, chloride CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C11H11ClN2O5/c1-2-19-10(15)6-13-11(16)7-3-4-8(12)9(5-7)14(17)18/h3-5H,2,6H2,1H3,(H,13,16) INCHIAUX=URAYMAONOUOAOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119399 SCANS=16964 54.478031 2066.0 57.820782 2415.0 62.623192 2115.0 64.01899 3501.0 68.995407 8224.0 81.945747 2474.0 81.993294 5564.0 87.008179 2487.0 115.029701 4838.0 118.992348 4676.0 120.961952 4690.0 128.034988 20880.0 133.761581 2281.0 136.985428 3239.0 148.956757 5154.0 148.991348 4081.0 155.985626 40637.0 194.996323 55876.0 199.976105 3891.0 210.220673 4930.0 210.991776 4144.0 216.946289 2459.0 216.988968 3365.0 238.986389 322134.0 256.993958 3884.0 284.978668 3789.0 284.991699 4081.0 285.028442 84070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119400 PEPMASS=287.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate, chloride CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C11H11ClN2O5/c1-2-19-10(15)6-13-11(16)7-3-4-8(12)9(5-7)14(17)18/h3-5H,2,6H2,1H3,(H,13,16) INCHIAUX=URAYMAONOUOAOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119400 SCANS=16965 53.209011 2417.0 58.42783 2921.0 60.22308 2251.0 72.984543 4854.0 73.945488 2790.0 79.01828 25934.0 81.151169 2833.0 82.392128 3169.0 85.991852 15908.0 106.004753 25707.0 108.984383 2945.0 109.991753 62819.0 125.986679 69347.0 136.197571 3037.0 137.987152 18057.0 140.974365 23430.0 153.981613 40727.0 169.976486 986618.0 171.980789 5472.0 183.97963 2613643.0 187.987244 4173.0 197.011078 19181.0 201.990128 52046.0 213.006012 591412.0 231.016556 114370.0 231.042984 3934.0 241.000793 428129.0 254.032578 21223.0 269.03302 19046.0 272.925537 2854.0 273.061798 10925.0 287.043365 31575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119401 PEPMASS=331.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(4-chloro-3-nitrophenyl)carbonylamino]acetate, chloride CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 INCHI=InChI=1S/C11H11ClN2O5/c1-2-19-10(15)6-13-11(16)7-3-4-8(12)9(5-7)14(17)18/h3-5H,2,6H2,1H3,(H,13,16) INCHIAUX=URAYMAONOUOAOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119401 SCANS=16966 56.326839 2329.0 77.39772 1950.0 82.403877 2620.0 82.871872 2442.0 89.313309 2672.0 92.384064 2361.0 92.928726 4271.0 104.847977 2252.0 118.664551 3005.0 128.035614 2095.0 155.986023 14547.0 194.996979 28378.0 197.826981 2577.0 207.063675 2128.0 216.989914 2651.0 238.986526 70322.0 285.028687 91828.0 330.982544 4195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119402 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homoeriodictyol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119402 SCANS=16967 58.645279 2566.0 65.002983 20118.0 82.413391 2504.0 83.013443 10242.0 84.373047 2362.0 92.393967 3266.0 93.360909 2179.0 107.013992 36144.0 118.239761 2277.0 134.037308 49709.0 136.932053 9070.0 146.960297 3393.0 149.060455 20170.0 151.003586 103669.0 160.015335 2459.0 164.011444 5010.0 164.927063 12350.0 171.055786 2433.0 196.001556 25294.0 200.04628 2460.0 214.913986 4247.0 225.281067 2330.0 232.923279 4079.0 254.906754 8628.0 301.071533 134240.0 396.393127 2287.0 518.827148 2371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119403 PEPMASS=303.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homoeriodictyol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119403 SCANS=16968 59.138439 3004.0 65.038963 3841.0 66.047348 2560.0 67.018257 72777.0 68.997597 42821.0 69.033997 29752.0 79.018097 3264.0 81.033752 4581.0 82.399353 3567.0 83.013046 4845.0 89.038773 99207.0 91.054382 6377.0 92.378723 4129.0 93.033524 14209.0 94.041237 2997.0 97.028664 17428.0 103.054314 6744.0 110.036133 2963.0 111.00782 12215.0 111.04422 27509.0 117.033508 332583.0 119.049187 5952.0 121.73941 3406.0 122.035896 6024.0 123.044022 32643.0 125.059151 21598.0 129.018204 4800.0 131.049271 4411.0 134.036285 26888.0 135.044052 41458.0 137.059708 48778.0 145.028427 635989.0 149.059708 114517.0 151.039154 19475.0 151.074921 22574.0 153.01825 1817906.0 159.06488 4197.0 162.030869 20204.0 163.038956 45068.0 166.027054 4529.0 171.028748 157998.0 177.05452 472064.0 179.033829 102183.0 180.966858 2824.0 186.054291 10133.0 197.059875 3068.0 219.064117 5330.0 242.05574 3070.0 253.048218 3230.0 261.074402 4431.0 285.072601 3295.0 287.054474 5631.0 303.085968 1259225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119404 PEPMASS=603.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homoeriodictyol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119404 SCANS=16969 63.02335 2579.0 65.002861 4015.0 100.160156 2866.0 104.304192 2646.0 107.01458 8127.0 118.133636 2908.0 134.036957 14463.0 149.059906 3908.0 151.003281 17137.0 164.206039 2914.0 165.673431 3322.0 301.071838 49724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119405 PEPMASS=302.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homoeriodictyol CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1 INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119405 SCANS=16970 61.358849 1989.0 62.70369 2165.0 63.743019 2174.0 73.953651 2346.0 75.648453 2195.0 82.399712 2357.0 92.379433 3573.0 113.224091 2134.0 118.660011 2465.0 137.370331 2706.0 138.909485 2565.0 224.898956 2536.0 261.051971 192263.0 279.061249 5026.0 287.906067 2301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119406 PEPMASS=435.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(6-chloro-2-fluorophenyl)methyl]-8-[(4-ethylpiperazinyl)methyl]-3-methyl-1, 3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CCN(Cc2nc3c(c(O)nc(=O)n3C)n2Cc2c(F)cccc2Cl)CC1 INCHI=InChI=1S/C20H24ClFN6O2/c1-3-26-7-9-27(10-8-26)12-16-23-18-17(19(29)24-20(30)25(18)2)28(16)11-13-14(21)5-4-6-15(13)22/h4-6H,3,7-12H2,1-2H3,(H,24,29,30) INCHIAUX=WZUBMARCOGTQAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119406 SCANS=16971 56.049931 57777.0 58.065632 85786.0 66.654442 3453.0 70.065514 697220.0 72.081177 70751.0 82.388847 4621.0 83.029282 8540.0 84.06855 23108.0 84.081009 868008.0 86.096703 6858.0 90.757828 3878.0 97.044441 4397.0 97.076103 18849.0 98.083809 122300.0 99.09156 18803.0 107.028999 75322.0 108.036919 20902.0 112.099579 70581.0 113.107246 400466.0 115.122841 23863.0 116.990288 9038.0 125.107246 5800.0 127.122917 998818.0 130.217148 4028.0 142.563095 9323.0 143.005829 13995364.0 143.450897 9049.0 148.055923 47444.0 184.032181 137043.0 189.082153 26230.0 214.077637 24775.0 215.084427 7285.0 230.050003 5209.0 242.072739 20885.0 243.079514 8347.0 250.052917 70157.0 285.040894 5221.0 285.07782 520399.0 286.085541 603481.0 296.058655 58960.0 318.073212 9266.0 321.054291 2500445.0 334.753082 5239.0 339.064911 57759.0 435.16983 3559332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119407 PEPMASS=382.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-chlorophenyl)phenylmethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(c2ccccc2)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C22H20ClNO3/c1-26-19-13-10-17(14-20(19)27-2)22(25)24-21(15-6-4-3-5-7-15)16-8-11-18(23)12-9-16/h3-14,21H,1-2H3,(H,24,25) INCHIAUX=BSYIKQPEJZCEAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119407 SCANS=16972 51.461891 2777.0 81.779419 2818.0 92.366501 3029.0 94.942238 2922.0 102.708542 3275.0 104.271339 3021.0 141.069733 18467.0 165.069534 672493.0 166.077393 1853075.0 169.064194 5093.0 183.080139 60669.0 193.075806 59845.0 199.03096 18731.0 201.046112 2348240.0 310.345428 2946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119408 PEPMASS=404.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-chlorophenyl)phenylmethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(c2ccccc2)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C22H20ClNO3/c1-26-19-13-10-17(14-20(19)27-2)22(25)24-21(15-6-4-3-5-7-15)16-8-11-18(23)12-9-16/h3-14,21H,1-2H3,(H,24,25) INCHIAUX=BSYIKQPEJZCEAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119408 SCANS=16973 57.170212 2129.0 58.114189 2694.0 73.943893 3176.0 92.365891 2781.0 95.496094 2410.0 104.272148 3170.0 147.979324 2573.0 166.076584 3323.0 181.016373 2498.0 201.046539 5364.0 202.930115 2346.0 211.610641 4693.0 251.069717 5767.0 404.101349 872159.0 422.108704 2677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119409 PEPMASS=426.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-chlorophenyl)phenylmethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(c2ccccc2)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C22H20ClNO3/c1-26-19-13-10-17(14-20(19)27-2)22(25)24-21(15-6-4-3-5-7-15)16-8-11-18(23)12-9-16/h3-14,21H,1-2H3,(H,24,25) INCHIAUX=BSYIKQPEJZCEAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119409 SCANS=16974 50.47139 2229.0 54.97979 3560.0 67.018593 25810.0 71.915413 2133.0 77.593903 2078.0 85.348122 2096.0 92.389999 2855.0 95.013817 16281.0 102.03492 16892.0 108.021439 2691.0 110.001083 3040.0 111.008392 17029.0 111.212463 2527.0 118.663322 2652.0 123.008438 51925.0 123.01712 2977.0 125.023773 2624.0 138.031967 5596.0 145.984741 3316.0 163.756393 2345.0 169.617065 2531.0 231.485062 2690.0 267.254272 2418.0 380.105286 183527.0 405.980774 4323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119410 PEPMASS=380.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-chlorophenyl)phenylmethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(c2ccccc2)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C22H20ClNO3/c1-26-19-13-10-17(14-20(19)27-2)22(25)24-21(15-6-4-3-5-7-15)16-8-11-18(23)12-9-16/h3-14,21H,1-2H3,(H,24,25) INCHIAUX=BSYIKQPEJZCEAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119410 SCANS=16975 55.018299 3517.0 65.002548 3277.0 67.018417 631421.0 68.997658 59888.0 69.034157 13878.0 71.013481 6113.0 79.018494 3613.0 81.034073 20523.0 83.013474 67963.0 84.99279 18073.0 86.879593 2996.0 92.379532 3445.0 93.034317 11268.0 95.013474 361220.0 96.992378 3549.0 97.029114 13515.0 97.365517 3742.0 98.000923 4916.0 99.008583 5797.0 102.034576 311080.0 105.021812 12262.0 105.331047 2932.0 107.013588 70405.0 108.021347 74555.0 109.029213 32847.0 110.000526 74528.0 110.161789 2618.0 111.000267 99062.0 111.008499 441488.0 112.987587 47972.0 120.992897 4414.0 123.008369 1153505.0 123.044388 38962.0 125.023956 83174.0 125.033913 4362.0 126.995262 7283.0 135.008575 3236.0 135.995743 19170.0 137.023895 12616.0 137.995911 16821.0 138.031754 198279.0 139.003525 45969.0 146.023987 43990.0 146.96106 4532.0 147.123764 3073.0 149.011734 11763.0 151.003281 15058.0 153.019363 6632.0 154.990112 31131.0 172.099442 3406.0 175.959579 5258.0 224.071075 30040.0 238.050812 21104.0 241.028641 3410.0 242.037323 72542.0 243.94574 3688.0 247.741989 3201.0 272.010956 5023.0 279.057251 18443.0 304.056335 3372.0 307.052155 41593.0 332.04895 5059.0 349.050659 5097.0 350.057709 6811.0 364.074615 7442.0 365.08313 23287.0 380.105621 2666929.0 397.073517 13725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119411 PEPMASS=265.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Honokiol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=FVYXIJYOAGAUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119411 SCANS=16976 50.723591 2401.0 70.106773 2087.0 73.975304 2702.0 80.436501 2057.0 81.386017 2146.0 82.68882 2138.0 92.406059 3152.0 93.651413 2117.0 96.959862 8477.0 119.050217 2360.0 196.08963 3153.0 197.05899 4014.0 209.06131 9518.0 223.076477 33337.0 224.084122 113357.0 247.112259 3264.0 249.091156 17527.0 250.098495 20479.0 265.122986 254266.0 395.844543 2472.0 442.88858 2293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119412 PEPMASS=267.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Honokiol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=FVYXIJYOAGAUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119412 SCANS=16977 55.01836 3022.0 79.054314 2777.0 89.679207 2325.0 91.054337 2509.0 107.048973 2839.0 115.054062 3772.0 119.049057 4417.0 120.492157 2522.0 124.299957 2900.0 129.069931 6088.0 131.048798 5510.0 133.064407 15157.0 141.069733 14606.0 142.077713 12914.0 145.064453 5551.0 152.062775 4741.0 153.069672 12677.0 155.048508 5962.0 155.085434 11887.0 160.051651 2403.0 165.069519 40176.0 166.075668 3044.0 167.085144 4125.0 168.0569 2494.0 169.064697 43209.0 170.072403 71505.0 171.080673 4991.0 178.076935 11842.0 179.085205 24923.0 181.064636 21513.0 181.101166 2977.0 182.072403 17487.0 183.043472 4161.0 183.080246 70762.0 185.057526 3532.0 190.076263 3660.0 191.08606 2601.0 193.064545 25764.0 193.100815 14201.0 194.073074 3079.0 195.079132 6009.0 196.086594 15003.0 197.059494 383703.0 197.095093 19735.0 198.067062 111393.0 198.099426 3358.0 199.075226 14797.0 206.071426 4493.0 207.080231 43499.0 208.088058 20294.0 209.095291 24672.0 210.067169 48079.0 210.313965 4657.0 211.074997 230608.0 211.108582 23858.0 219.079102 10652.0 220.085861 5230.0 221.095551 23170.0 222.101349 4391.0 223.075516 18700.0 224.082306 24749.0 225.090698 89590.0 226.098572 320264.0 234.102859 4871.0 237.089813 11368.0 238.096313 37270.0 239.106247 324357.0 249.12973 2726.0 252.11113 4857.0 267.136902 408625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119413 PEPMASS=266.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Honokiol CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=FVYXIJYOAGAUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119413 SCANS=16978 57.070301 2760.0 61.864712 2156.0 73.952011 2857.0 79.054123 2414.0 84.959686 3118.0 91.054192 4292.0 103.053802 3243.0 104.061409 10650.0 105.069557 8510.0 118.653427 2693.0 119.048927 11219.0 129.069473 3468.0 131.048813 16356.0 132.057053 4529.0 133.064804 30383.0 134.072632 17992.0 139.389664 2396.0 141.069672 2492.0 145.064514 3812.0 147.080551 11034.0 153.070419 3265.0 155.085663 5327.0 157.065674 2915.0 158.071869 4147.0 159.080215 2630.0 165.070206 3823.0 167.085175 14480.0 168.055969 2631.0 169.064957 2908.0 171.079895 9395.0 178.077332 7898.0 179.0849 18572.0 180.092148 3196.0 181.064514 19886.0 181.100922 3928.0 182.073212 22075.0 183.080536 5706.0 184.05159 36133.0 184.087845 3014.0 190.077179 11296.0 191.08522 15541.0 192.092178 3380.0 193.101105 4918.0 194.072739 14290.0 195.080826 32170.0 195.117462 2762.0 196.087753 5606.0 197.059692 63631.0 197.095078 17930.0 203.084564 3847.0 204.093445 3319.0 205.065247 2985.0 205.100891 15836.0 207.079575 26243.0 208.088348 29578.0 209.096054 25407.0 210.067444 59232.0 211.074783 4640.0 211.107986 2691.0 216.093155 2762.0 218.072266 11819.0 219.080048 17401.0 220.086304 3506.0 221.09552 21556.0 222.067429 3795.0 223.07518 36262.0 223.111969 35475.0 224.082306 33009.0 225.089401 38625.0 232.088348 4805.0 233.095978 14633.0 234.102264 3928.0 235.073959 2354.0 236.08284 10847.0 237.090607 187066.0 238.095398 4774.0 239.106384 11766.0 247.111221 16423.0 248.118881 3404.0 249.127274 11285.0 250.101044 3108.0 251.106094 36375.0 265.122009 22572.0 266.129639 496330.0 306.524323 2482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119414 PEPMASS=531.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Honokiol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1 INCHI=InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2 INCHIAUX=FVYXIJYOAGAUQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119414 SCANS=16979 52.85836 3028.0 73.977203 2608.0 78.523468 2246.0 92.407822 2886.0 108.510223 2582.0 223.076447 3862.0 224.084534 5067.0 265.123566 29679.0 291.223419 3448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119415 PEPMASS=192.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Benzoyl-DL-alanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14) INCHIAUX=UAQVHNZEONHPQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119415 SCANS=16980 55.672409 1832.0 61.987942 57454.0 66.80719 1807.0 78.12645 1888.0 82.430092 1915.0 93.034691 2875.0 99.926338 1784.0 118.696693 3256.0 144.595993 2226.0 148.076874 98688.0 158.031403 2443.0 163.951004 4029.0 192.066727 127826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119416 PEPMASS=194.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Benzoyl-DL-alanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14) INCHIAUX=UAQVHNZEONHPQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119416 SCANS=16981 51.021019 2508.0 51.02343 15626.0 53.039009 130996.0 55.018139 4075.0 55.934818 2835.0 56.96534 3030.0 58.065701 2395.0 60.54929 2494.0 66.756523 2300.0 69.687569 2656.0 70.223083 2661.0 71.768188 2612.0 77.038849 10015.0 81.033623 15675.0 82.411919 2175.0 82.933594 4033.0 84.937187 2311.0 95.049118 62623.0 97.494324 2196.0 104.305809 2356.0 105.033363 2543865.0 141.970001 3080.0 148.075134 36601.0 149.06015 5596.0 176.06987 5831.0 187.716888 2347.0 194.08107 15002.0 194.116852 2855.0 199.273788 2326.0 208.629089 2399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119417 PEPMASS=216.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Benzoyl-DL-alanine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14) INCHIAUX=UAQVHNZEONHPQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119417 SCANS=16982 50.864639 1812.0 69.221748 1908.0 74.448143 2105.0 84.959961 2258.0 105.03315 3391.0 151.940216 3697.0 200.506195 2249.0 209.432373 2203.0 216.062729 123182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119418 PEPMASS=385.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Benzoyl-DL-alanine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14) INCHIAUX=UAQVHNZEONHPQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119418 SCANS=16983 53.784828 2373.0 73.860237 2576.0 89.010017 2410.0 112.985817 2083.0 148.076843 86732.0 154.294144 2374.0 185.450546 2985.0 192.06662 319972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119419 PEPMASS=207.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxyethyl)-1,3-dihydroquinazoline-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc(O)n1CCO INCHI=InChI=1S/C10H10N2O3/c13-6-5-12-9(14)7-3-1-2-4-8(7)11-10(12)15/h1-4,13H,5-6H2,(H,11,15) INCHIAUX=DSUNWRHRAQZLNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119419 SCANS=16984 53.732059 2722.0 62.636269 3029.0 65.414917 3169.0 70.029167 3499.0 78.034073 5523.0 81.033684 29886.0 90.033897 249741.0 90.98278 3254.0 108.044228 15629.0 108.913147 3159.0 115.963539 4308.0 116.050056 3768.0 117.044548 13946.0 118.028511 14510.0 120.043427 3245.0 144.044388 19239.0 145.039627 220706.0 146.023575 7419571.0 146.480057 5267.0 162.054764 4803.0 163.049759 18307.0 164.034088 123061.0 171.054642 61342.0 178.853699 3520.0 189.065643 5730184.0 191.080933 3879.0 207.07634 436392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119420 PEPMASS=205.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxyethyl)-1,3-dihydroquinazoline-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc(O)n1CCO INCHI=InChI=1S/C10H10N2O3/c13-6-5-12-9(14)7-3-1-2-4-8(7)11-10(12)15/h1-4,13H,5-6H2,(H,11,15) INCHIAUX=DSUNWRHRAQZLNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119420 SCANS=16985 76.412857 2044.0 80.467201 2630.0 82.41507 3124.0 84.759537 2052.0 86.024582 8869.0 92.050468 4865.0 92.396858 2349.0 92.733269 2237.0 104.302811 2745.0 104.310051 2819.0 115.239807 2183.0 118.029861 104844.0 118.038887 4984.0 131.061356 5527.0 132.045898 3176.0 142.022736 2707.0 144.04628 3317.0 145.040863 543926.0 157.861847 2908.0 158.951355 12014.0 161.035812 493567.0 169.864029 2539.0 175.051392 165488.0 185.426758 2549.0 187.051529 338201.0 193.938232 2776.0 203.046585 61760.0 205.062195 1536090.0 206.033554 11179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119421 PEPMASS=189.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxyethyl)-1,3-dihydroquinazoline-2,4-dione CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc(O)n1CCO INCHI=InChI=1S/C10H10N2O3/c13-6-5-12-9(14)7-3-1-2-4-8(7)11-10(12)15/h1-4,13H,5-6H2,(H,11,15) INCHIAUX=DSUNWRHRAQZLNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119421 SCANS=16986 54.558609 2502.0 56.965172 4309.0 70.029488 4008.0 72.751251 2721.0 78.034126 5335.0 81.033813 39523.0 90.017067 10468.0 90.033943 319122.0 104.300056 3170.0 108.044327 26030.0 108.703209 3069.0 116.049339 5871.0 117.044769 17146.0 118.028458 18098.0 120.964371 6284.0 144.044083 6726.0 145.039658 180294.0 146.023605 5292764.0 149.083252 4174.0 159.384567 2956.0 162.090744 3377.0 163.049591 10862.0 164.034027 98947.0 171.055145 45943.0 189.065689 3185915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119422 PEPMASS=367.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=ODDVNORAOOELKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119422 SCANS=16987 57.013988 12212.0 60.533852 2839.0 63.023338 3758.0 82.391129 2952.0 83.02932 134400.0 83.189621 3009.0 89.038498 11813.0 94.031853 3105.0 94.93605 3352.0 109.044731 4268925.0 150.070984 23721.0 159.057938 3135.0 166.306442 2581.0 178.232834 2636.0 212.082245 5519.0 223.606369 3022.0 244.053772 3394.0 257.048645 214672.0 258.055328 27528.0 271.063354 6096.0 302.883789 3119.0 367.101471 1573723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119423 PEPMASS=389.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=ODDVNORAOOELKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119423 SCANS=16988 66.735367 2383.0 68.687187 2215.0 72.986763 2459.0 74.482224 2281.0 84.959038 2462.0 99.320793 2316.0 104.274567 3001.0 105.026031 2318.0 110.947449 2650.0 118.643997 2683.0 119.917526 2403.0 122.386513 2559.0 131.134399 3530.0 153.554871 2898.0 198.836929 2485.0 211.115402 3055.0 279.030518 89401.0 280.038513 82536.0 386.942688 3705.0 389.083618 1802903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119424 PEPMASS=365.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=ODDVNORAOOELKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119424 SCANS=16989 51.262119 2829.0 56.129169 2443.0 57.9753 221931.0 65.01416 22951.0 65.998154 13568.0 73.961357 2435.0 92.025391 5127.0 107.012268 2742.0 108.862923 2804.0 110.85321 2535.0 136.229767 2601.0 137.056763 2410.0 141.045822 2976.0 155.061615 186145.0 156.056854 57993.0 169.040588 16871.0 182.241638 2737.0 193.947601 2549.0 196.051712 11784.0 197.059433 127987.0 198.067001 36862.0 212.028229 2780.0 223.062347 16208.0 225.078278 38621.0 228.023941 71113.0 254.026459 9989.0 255.034775 545969.0 256.042542 625771.0 259.046204 3620.0 278.987091 4080.0 301.107971 3872.0 307.981384 2649.0 345.080994 20808.0 364.980621 5221.0 365.08783 256495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119425 PEPMASS=298.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MeSAdo CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) INCHIAUX=WUUGFSXJNOTRMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119425 SCANS=16990 57.03392 6999.0 60.33699 2828.0 61.011131 487633.0 66.721893 3184.0 69.033928 32407.0 71.013252 5616.0 75.026649 265874.0 79.021698 6786.0 79.068764 3048.0 84.95974 5141.0 92.349297 4143.0 94.039993 38797.0 97.028503 100120.0 103.021248 25500.0 112.049667 4088.0 112.195587 3519.0 115.038803 3738.0 119.035248 72337.0 135.650681 7540.0 136.061874 8703495.0 136.475296 7528.0 137.045593 44305.0 143.506454 3205.0 145.03186 70418.0 163.028412 6250.0 163.042267 96752.0 165.938873 3108.0 182.049057 3310.0 192.96254 6189.0 211.973114 4326.0 234.951614 4604.0 236.982834 13598.0 237.95993 5015.0 237.984161 22634.0 298.096558 447632.0 300.061981 11873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119426 PEPMASS=342.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MeSAdo CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) INCHIAUX=WUUGFSXJNOTRMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119426 SCANS=16991 75.938889 3287.0 92.02536 3848.0 92.364899 3155.0 107.036537 20773.0 134.047516 966739.0 136.190704 2767.0 165.836349 2648.0 213.253952 2543.0 245.878769 4838.0 249.225281 2524.0 263.892609 3625.0 296.082428 47410.0 308.683563 2368.0 331.969055 2302.0 343.78421 2358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119427 PEPMASS=296.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MeSAdo CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14) INCHIAUX=WUUGFSXJNOTRMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119427 SCANS=16992 69.105637 2498.0 72.751541 2422.0 92.025414 39426.0 106.004097 2324.0 107.036293 123578.0 122.329758 2176.0 134.047165 2059854.0 209.412842 11185.0 220.627579 2640.0 296.082397 163712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119428 PEPMASS=432.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenyl-N-prop-2-enylacetamid e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1)c1ccccc1 INCHI=InChI=1S/C23H21N5O2S/c1-3-13-27(17-7-5-4-6-8-17)19(29)14-31-23-26-20-21(24-15-25-22(20)30)28(23)18-11-9-16(2)10-12-18/h3-12,15H,1,13-14H2,2H3,(H,24,25,30) INCHIAUX=HUCGVLJKTNWNCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119428 SCANS=16993 63.455009 3096.0 118.06501 6268.0 125.533188 3172.0 130.065323 13396.0 146.096237 6454.0 150.03801 3529.0 157.076004 4033.0 158.059708 14718.0 159.067886 3720.0 162.037018 73260.0 164.052994 5722.0 169.075943 5204.0 172.087067 20402.0 175.032227 5711.0 184.086578 16103.0 185.094757 14558.0 189.047791 71951.0 190.031631 100914.0 193.042877 29337.0 198.065781 6432.0 202.042252 24717.0 211.074219 4299.0 212.081635 444408.0 213.089554 76021.0 213.991501 3232.0 216.058762 74242.0 230.037979 256769.0 237.076981 5058.0 238.084717 42505.0 239.092148 5928.0 244.053528 1867063.0 253.053802 16723.0 257.048676 215246.0 262.064301 87286.0 271.064301 1862135.0 297.720123 3764.0 299.059204 2606064.0 383.670074 3484.0 432.147919 176367.0 600.044556 3645.0 849.256897 3538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119429 PEPMASS=454.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenyl-N-prop-2-enylacetamid e CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1)c1ccccc1 INCHI=InChI=1S/C23H21N5O2S/c1-3-13-27(17-7-5-4-6-8-17)19(29)14-31-23-26-20-21(24-15-25-22(20)30)28(23)18-11-9-16(2)10-12-18/h3-12,15H,1,13-14H2,2H3,(H,24,25,30) INCHIAUX=HUCGVLJKTNWNCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119429 SCANS=16994 50.355961 2764.0 62.352928 3342.0 74.1073 3241.0 82.388657 3689.0 90.786552 2968.0 104.2724 3772.0 105.069511 3489.0 106.065697 3884.0 117.056892 14011.0 118.065163 22762.0 132.080765 40581.0 146.096466 22361.0 171.027435 37617.0 196.072296 6454.0 203.000076 13512.0 249.075485 7012.0 261.074799 25871.0 279.030701 369875.0 280.038239 74355.0 281.046234 4083.0 293.047028 36139.0 294.053467 47698.0 321.040497 31009.0 366.837097 3883.0 451.635223 7519.0 453.622772 16491.0 454.130219 6845318.0 456.654785 5663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119430 PEPMASS=430.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-phenyl-N-prop-2-enylacetamid e CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1)c1ccccc1 INCHI=InChI=1S/C23H21N5O2S/c1-3-13-27(17-7-5-4-6-8-17)19(29)14-31-23-26-20-21(24-15-25-22(20)30)28(23)18-11-9-16(2)10-12-18/h3-12,15H,1,13-14H2,2H3,(H,24,25,30) INCHIAUX=HUCGVLJKTNWNCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119430 SCANS=16995 65.014198 349511.0 65.998207 227918.0 66.002327 5441.0 66.224098 3839.0 68.013817 36368.0 69.009117 14576.0 92.025337 318334.0 93.009354 38144.0 107.012428 6721.0 109.328598 3789.0 115.587952 4384.0 125.337418 3723.0 135.030991 8489.0 155.061462 2671967.0 156.056152 60770.0 156.947571 3304.0 170.780441 4142.0 179.004242 7719.0 182.072052 57650.0 194.071228 28569.0 197.059357 487818.0 198.067307 160300.0 208.584824 11492.0 223.062317 18644.0 225.07811 1750602.0 226.044144 17261.0 228.023544 107867.0 236.07016 264252.0 237.077881 48153.0 239.093369 4441.0 241.075363 4548.0 254.038681 3685.0 255.034576 1539620.0 256.042419 3554146.0 257.050354 5191.0 264.065063 107775.0 265.072784 3761.0 268.042023 4393.0 269.050049 575798.0 270.058197 14767.0 297.044891 1562512.0 314.112335 3672.0 347.095337 35571.0 387.128784 24993.0 388.301697 3916.0 430.134033 905802.0 616.055664 3952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119431 PEPMASS=355.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[2-(4-ethylphenoxy)ethyl]amino}-3-nitrochromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1 INCHI=InChI=1S/C19H18N2O5/c1-2-13-7-9-14(10-8-13)25-12-11-20-17-15-5-3-4-6-16(15)26-19(22)18(17)21(23)24/h3-10,20H,2,11-12H2,1H3 INCHIAUX=DWMYALNTYIWGGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119431 SCANS=16996 50.015591 3873.0 51.023369 29453.0 53.039082 77531.0 55.018311 18048.0 65.039032 42015.0 66.047119 3866.0 67.054741 6898.0 77.038811 15843.0 78.034088 24328.0 79.054482 486257.0 81.033684 23125.0 81.069977 6735.0 89.038673 121554.0 91.054321 390341.0 92.025658 3357.0 92.049507 6169.0 93.033279 18028.0 93.069946 633740.0 94.041199 7539.0 95.049149 63378.0 102.033974 6387.0 103.054138 325198.0 104.049263 22095.0 105.044403 13692.0 105.069809 243688.0 106.064911 11864.0 107.049049 105339.0 107.085327 117149.0 108.056808 4271.0 109.064812 28943.0 115.054108 6913.0 116.049438 65446.0 116.061607 5860.0 117.069687 7160.0 118.064987 13781.0 119.039131 5686.0 119.049217 80921.0 119.059067 5945.0 119.08551 30108.0 120.044327 50691.0 120.056847 74758.0 121.06469 1204389.0 122.072853 4637.0 123.080254 65665.0 127.027817 4102.0 129.044113 4742.0 129.069458 4826.0 130.039398 26187.0 130.050735 2667.0 130.064209 9047.0 130.513428 3535.0 131.036911 3645.0 131.060425 4132.0 131.085663 10377.0 132.043854 35630.0 133.052109 52237.0 133.064621 113816.0 133.076004 89463.0 134.059937 59118.0 135.080322 287425.0 142.052185 3807.0 143.06041 21504.0 144.044266 4149.0 144.08078 11921.0 145.088516 6663.0 146.059738 22937.0 147.054245 31137.0 147.080414 15058.0 148.039215 73245.0 148.088104 210156.0 149.059143 11583.0 149.095978 251568.0 150.054886 5472.0 155.034866 5472.0 158.047729 27690.0 159.055237 4662.0 160.040451 3943.0 161.04747 10431.0 162.054871 12070.0 171.055038 13962.0 173.070923 16024.0 174.055176 5799.0 175.05011 18946.0 176.034271 50831.0 186.041534 104634.0 187.049896 409490.0 188.07045 398797.0 189.079636 39821.0 189.128937 3562.0 191.045425 51298.0 199.050095 41607.0 200.058044 15862.0 201.065369 65280.0 203.0448 83800.0 215.044617 26233.0 216.052582 17164.0 217.06041 70594.0 218.067947 5142.0 218.867615 15136.0 221.067886 50862.0 233.054886 17342.0 241.059952 4950.0 266.579163 3414.0 285.093262 4042.0 305.662842 3706.0 308.898895 4629.0 309.136139 42702.0 321.122864 12748.0 337.116425 32397.0 341.125031 108518.0 355.128082 1311589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119432 PEPMASS=353.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-{[2-(4-ethylphenoxy)ethyl]amino}-3-nitrochromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1 INCHI=InChI=1S/C19H18N2O5/c1-2-13-7-9-14(10-8-13)25-12-11-20-17-15-5-3-4-6-16(15)26-19(22)18(17)21(23)24/h3-10,20H,2,11-12H2,1H3 INCHIAUX=DWMYALNTYIWGGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119432 SCANS=16997 60.550598 3288.0 65.998451 2301.0 67.029716 3520.0 73.969749 2553.0 86.233749 2317.0 89.132637 2328.0 93.034317 11254.0 102.948334 3086.0 106.042259 27085.0 108.021477 28854.0 116.050369 5692.0 117.034233 5044.0 118.029694 216845.0 119.050163 2872.0 120.081757 18075.0 120.96212 3310.0 121.065773 517240.0 131.037628 11132.0 133.029556 4136.0 138.020844 2540.0 138.031937 9439.0 143.025375 3640.0 144.044968 4836.0 146.024292 4312.0 146.060852 17836.0 148.956985 11211.0 158.024384 4634.0 159.055252 3779.0 160.040085 5823.0 161.02417 10845.0 172.027618 13344.0 174.055832 19612.0 178.087692 3328.0 185.035172 26344.0 190.929855 3654.0 191.022858 10569.0 192.9879 2937.0 200.022781 44190.0 201.044708 8102.0 202.05162 38746.0 213.030304 41534.0 214.038452 47293.0 216.944565 2929.0 216.988632 9140.0 231.041061 11037.0 240.266876 2599.0 266.986481 30275.0 288.057098 3982.0 303.077911 5159.0 304.982086 4883.0 317.09201 17019.0 318.100861 17729.0 332.977112 26720.0 352.984039 24316.0 353.114044 202394.0 385.99292 2515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119433 PEPMASS=377.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{[2-(4-ethylphenoxy)ethyl]amino}-3-nitrochromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1 INCHI=InChI=1S/C19H18N2O5/c1-2-13-7-9-14(10-8-13)25-12-11-20-17-15-5-3-4-6-16(15)26-19(22)18(17)21(23)24/h3-10,20H,2,11-12H2,1H3 INCHIAUX=DWMYALNTYIWGGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119433 SCANS=16998 50.228321 2259.0 51.278931 2488.0 56.332409 2352.0 60.93726 2079.0 66.746513 2677.0 76.86277 2474.0 85.041183 2581.0 103.312027 2419.0 213.026031 25891.0 234.312317 2686.0 237.026398 4127.0 238.034271 14493.0 377.109924 995825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119434 PEPMASS=389.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-{[2-(4-ethylphenoxy)ethyl]amino}-3-nitrochromen-2-one CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1 INCHI=InChI=1S/C19H18N2O5/c1-2-13-7-9-14(10-8-13)25-12-11-20-17-15-5-3-4-6-16(15)26-19(22)18(17)21(23)24/h3-10,20H,2,11-12H2,1H3 INCHIAUX=DWMYALNTYIWGGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119434 SCANS=16999 60.547791 2308.0 64.66951 2224.0 66.754517 2689.0 73.734261 2318.0 77.011726 2367.0 92.995743 5432.0 104.30043 2550.0 118.02977 12885.0 118.671577 2841.0 121.065903 31642.0 128.257828 2338.0 134.954346 2712.0 157.997498 2279.0 164.170151 2678.0 169.386246 2332.0 202.049728 2270.0 208.226166 4633.0 208.248245 6730.0 220.682236 2580.0 288.769745 2570.0 291.197083 2248.0 303.248566 3768.0 304.980164 5044.0 328.983398 3190.0 348.972565 3383.0 353.114197 35787.0 388.984192 9107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119435 PEPMASS=209.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+/-)-Epibatidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Clc1ccc(C2CC3CCC2N3)cn1 INCHI=InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2 INCHIAUX=NLPRAJRHRHZCQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119435 SCANS=17000 56.04995 3308795.0 70.065392 94097.0 79.054611 86976.0 81.033661 15018.0 82.06546 123781.0 82.177032 9039.0 82.397087 12674.0 83.07312 109576.0 90.033974 98132.0 91.041931 14456.0 91.054382 18219.0 92.376053 9886.0 94.095551 9015.0 98.999443 39469.0 103.0541 62701.0 103.513847 9539.0 111.036789 12575.0 114.010033 19485.0 115.053963 16924.0 117.057198 14742.0 126.010452 10405963.0 127.018013 64866.0 128.025955 62982.0 128.049011 79630.0 128.06163 21288.0 129.069641 169418.0 130.065048 160211.0 131.072815 532703.0 131.083923 19809.0 132.068146 23198.0 132.080597 23778.0 134.059387 18282.0 139.030594 48464.0 140.025986 17113.0 141.021118 104853.0 141.056381 11704.0 144.020737 23545.0 146.059937 283814.0 148.075577 251016.0 149.070419 21675.0 150.011063 17113.0 151.018234 707500.0 152.026108 155153.0 154.041656 680627.0 154.064346 39792.0 155.073059 16098.0 156.080475 448256.0 157.088516 326488.0 164.02597 1845435.0 166.041672 5187579.0 166.675598 11973.0 167.036804 179974.0 168.020264 12037.0 168.925446 13245.0 173.106125 19836.0 174.090836 188521.0 177.033798 339308.0 180.057617 212777.0 185.927246 140549.0 186.93541 17878.0 190.041397 345989.0 192.057236 9716323.0 203.938019 297389.0 209.083755 17818264.0 226.952621 98729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119436 PEPMASS=399.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(6-amino-5-cyano-3-propyl(4H-pyrano[3,2-d]pyrazol-4-yl))-2,6-dimethoxyphenyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c(OC(C)=O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C20H22N4O5/c1-5-6-13-17-16(12(9-21)19(22)29-20(17)24-23-13)11-7-14(26-3)18(28-10(2)25)15(8-11)27-4/h7-8,16H,5-6,22H2,1-4H3,(H,23,24) INCHIAUX=GVJYJSFOEHJIQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119436 SCANS=17001 65.039169 3956.0 67.054787 6334.0 68.050133 16366.0 70.065598 17856.0 73.23494 3132.0 78.034073 4776.0 79.029419 35328.0 79.054543 4937.0 80.049927 5413.0 82.065582 18809.0 85.039909 19851.0 85.076202 16132.0 91.028969 5540.0 91.042328 5333.0 91.054123 11196.0 92.049759 21122.0 94.065178 8569.0 95.049309 5803.0 97.039841 17109.0 98.047798 5902.0 101.060066 3334.0 103.054237 7305.0 104.048439 3400.0 105.044724 7537.0 106.0401 142925.0 107.023888 25156.0 107.049271 19658.0 109.040077 3969.0 109.076233 41285.0 110.06044 5418.0 111.055359 18781.0 112.076141 6550.0 118.039742 41050.0 118.065247 17105.0 120.044762 3553.0 120.055237 5464.0 123.044113 35039.0 125.07106 8400.0 127.086472 84276.0 130.104202 3928.0 131.06044 14911.0 132.044327 4047.0 133.040268 12032.0 133.051102 58376.0 133.101456 6589.0 134.034958 65835.0 134.060074 13267.0 135.044357 37290.0 135.055115 5489.0 136.051041 8539.0 137.070953 153454.0 138.030991 5440.0 138.078003 4777.0 139.086685 51032.0 140.046799 14059.0 143.035583 18172.0 143.060226 5333.0 144.019165 27619.0 144.044495 6977.0 145.040176 4712.0 145.064606 4860.0 146.060089 19944.0 147.043442 19288.0 147.067032 6020.0 152.081116 5228.0 153.054474 116554.0 154.063217 6280.0 155.070618 22729.0 158.071243 6051.0 159.055695 18132.0 160.063065 5513.0 160.087753 4640.0 161.045807 409577.0 162.029572 12385.0 162.054733 8272.0 165.043396 5407.0 167.069992 22337.0 170.04747 61450.0 171.054749 5761.0 172.038895 8630.0 173.071289 7969.0 174.05368 738566.0 175.040329 15252.0 175.061462 18798.0 176.082397 8260.0 178.097458 21379.0 178.122604 66739.0 180.065353 12937.0 181.085709 42855.0 186.066681 16219.0 187.049103 7005.0 188.057175 13246.0 189.065948 14599.0 191.057541 5589.0 198.042023 69656.0 199.087158 8344.0 200.033768 6574.0 201.065857 45407.0 201.102203 3879.0 202.073975 7159.0 202.111343 5155.0 202.344391 4453.0 203.092743 6784435.0 205.096832 8785.0 207.066345 35026.0 211.848297 6308.0 214.086594 5233.0 215.045349 15361.0 215.081802 4400.0 216.052505 79430.0 216.088196 29444.0 217.061035 23447.0 219.0755 4076.0 222.075638 15490.0 227.081604 6481.0 229.074112 14517.0 229.098083 19047.0 230.068161 6045.0 230.104477 38146.0 231.076416 186240.0 231.112564 71809.0 232.096924 5877.0 233.055618 23658.0 233.090302 12108.0 234.060944 5532.0 236.046692 5754.0 241.073822 18700.0 242.083557 6548.0 244.098175 59551.0 245.09227 18012.0 246.076675 5383.0 247.071793 26032.0 247.107635 55342.0 248.078674 7697.0 249.087326 86601.0 251.067825 24272.0 254.09375 29301.0 256.107758 4845.0 258.073151 7971.0 258.080231 8040.0 258.101044 39259.0 259.109253 79521.0 260.089996 5275.0 261.087616 15664.0 261.123047 37927.0 268.068695 4998.0 269.116486 13782.0 273.087097 17483.0 274.107056 44021.0 275.102386 56314.0 275.138763 29231.0 276.109894 32811.0 277.118347 5136.0 279.100037 24486.0 282.082733 6269.0 282.214386 4509.0 283.081512 5090.0 286.119293 6740.0 291.133636 1573275.0 292.140106 8590.0 297.105011 7138.0 298.115601 15828.0 301.141205 5578.0 302.11322 32397.0 302.147339 4019.0 311.113373 35056.0 315.121277 22454.0 317.135895 6408.0 325.128204 19509.0 326.136261 8224.0 327.109497 7246.0 330.143311 118862.0 333.144867 27381.0 339.145111 14189.0 340.125031 36342.0 341.122406 4418.0 342.132385 5271.0 350.091736 4696.0 357.155334 1503364.0 372.155029 26153.0 381.191803 5578.0 399.164276 564805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119437 PEPMASS=421.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(6-amino-5-cyano-3-propyl(4H-pyrano[3,2-d]pyrazol-4-yl))-2,6-dimethoxyphenyl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c(OC(C)=O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C20H22N4O5/c1-5-6-13-17-16(12(9-21)19(22)29-20(17)24-23-13)11-7-14(26-3)18(28-10(2)25)15(8-11)27-4/h7-8,16H,5-6,22H2,1-4H3,(H,23,24) INCHIAUX=GVJYJSFOEHJIQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119437 SCANS=17002 66.867302 3374.0 75.101967 3258.0 77.204758 3211.0 99.293282 2709.0 104.301781 4105.0 135.044266 13695.0 136.046921 3322.0 160.628204 3023.0 185.430405 4365.0 225.867584 3827.0 403.174988 13166.0 406.120758 5032.0 410.108673 3438.0 418.918396 5190.0 421.147797 5897126.0 423.392822 5281.0 728.67865 3477.0 768.172485 3766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119438 PEPMASS=397.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(6-amino-5-cyano-3-propyl(4H-pyrano[3,2-d]pyrazol-4-yl))-2,6-dimethoxyphenyl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c(OC(C)=O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C20H22N4O5/c1-5-6-13-17-16(12(9-21)19(22)29-20(17)24-23-13)11-7-14(26-3)18(28-10(2)25)15(8-11)27-4/h7-8,16H,5-6,22H2,1-4H3,(H,23,24) INCHIAUX=GVJYJSFOEHJIQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119438 SCANS=17003 53.386829 2654.0 56.879051 2801.0 59.013321 6480.0 60.56329 3200.0 65.01413 401790.0 65.998093 3095.0 70.723923 2397.0 76.435211 2545.0 80.600098 2669.0 82.788277 2644.0 83.013763 3118.0 89.014374 50936.0 90.034782 3249.0 90.933372 6499.0 92.140846 2703.0 93.03418 3164.0 95.013481 9897.0 96.903687 2556.0 111.008583 6605.0 112.986961 3664.0 116.025513 5529.0 116.049248 3210.0 123.008797 15508.0 125.071907 2585.0 127.00354 6443.0 127.17852 2613.0 132.020081 3935.0 135.056335 27409.0 136.262024 2379.0 136.987747 5331.0 137.024139 2953.0 139.003616 12654.0 139.039642 6140.0 145.027878 10604.0 145.040848 9296.0 145.076996 10573.0 150.01918 18936.0 154.027954 3055.0 159.030975 5756.0 169.04039 10929.0 172.026108 52618.0 172.041458 5299.0 172.052887 3263.0 174.067139 45438.0 185.047775 27707.0 187.051056 11915.0 199.015411 4495.0 199.062012 16460.0 200.021881 6457.0 201.031647 6308.0 201.077896 200464.0 203.071152 11883.0 213.031326 5406.0 213.512039 3360.0 215.046936 4306.0 216.990143 3058.0 217.088547 3817.0 227.082657 4177.0 230.032257 3189.0 231.077591 6093.0 239.034607 2654.0 239.094406 3203.0 242.093216 11946.0 243.077103 5253.0 251.093643 3066.0 255.077896 6504.0 259.071838 50318.0 260.080017 19311.0 268.095795 3971.0 270.054443 2929.0 270.087616 17314.0 271.07016 2850.0 273.088715 13747.0 274.095917 13827.0 275.10321 26342.0 279.053589 3071.0 279.08606 3668.0 296.091553 11384.0 298.082764 65986.0 309.100128 3687.0 311.116486 5849.0 321.098846 5260.0 324.086182 17471.0 325.093903 93547.0 339.109497 146027.0 340.117523 42145.0 367.104004 24485.0 382.128235 6342.0 397.151489 1395797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119439 PEPMASS=351.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-[(4-methylphenyl)carbonylamino]propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H22N2O3/c1-3-26-21(25)19(23-20(24)15-10-8-14(2)9-11-15)12-16-13-22-18-7-5-4-6-17(16)18/h4-11,13,19,22H,3,12H2,1-2H3,(H,23,24) INCHIAUX=VUXVVLJZRAQTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119439 SCANS=17004 52.39769 2612.0 53.002682 2699.0 53.039001 3190.0 55.018398 7130.0 65.039001 138941.0 65.8778 3028.0 67.054642 59447.0 69.956688 2712.0 78.199333 2757.0 89.300949 2879.0 91.054367 372982.0 95.049072 23653.0 103.053337 3387.0 104.296379 3105.0 105.466003 2673.0 109.064903 87516.0 115.054466 3262.0 117.06987 3149.0 118.065071 19415.0 119.049187 3690786.0 127.27002 3090.0 130.065155 140462.0 132.081543 3665.0 136.075378 4638.0 136.227448 3443.0 142.065414 14133.0 143.072861 27451.0 144.080627 21543.0 146.060013 43329.0 152.972824 3104.0 160.075607 14406.0 166.987839 2919.0 170.060059 74743.0 174.091064 13666.0 176.070892 31455.0 188.070312 55123.0 209.236481 6885.0 216.101639 79920.0 230.46373 4247.0 259.123016 28955.0 277.133209 884623.0 287.117462 18274.0 305.128143 164160.0 305.168427 5733.0 333.159546 57256.0 334.144775 4612.0 351.170227 69835.0 351.215515 4261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119440 PEPMASS=373.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-[(4-methylphenyl)carbonylamino]propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H22N2O3/c1-3-26-21(25)19(23-20(24)15-10-8-14(2)9-11-15)12-16-13-22-18-7-5-4-6-17(16)18/h4-11,13,19,22H,3,12H2,1-2H3,(H,23,24) INCHIAUX=VUXVVLJZRAQTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119440 SCANS=17005 63.985779 2359.0 104.284523 3548.0 104.376953 2840.0 136.21637 2161.0 180.676971 2392.0 270.22821 2648.0 345.119873 4473.0 373.151917 1619347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119441 PEPMASS=349.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-[(4-methylphenyl)carbonylamino]propanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H22N2O3/c1-3-26-21(25)19(23-20(24)15-10-8-14(2)9-11-15)12-16-13-22-18-7-5-4-6-17(16)18/h4-11,13,19,22H,3,12H2,1-2H3,(H,23,24) INCHIAUX=VUXVVLJZRAQTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119441 SCANS=17006 51.526299 2345.0 52.451759 2542.0 115.395309 2536.0 116.050789 14362.0 130.066345 198865.0 146.06134 30431.0 148.076859 4868.0 152.377869 2452.0 159.513306 2666.0 174.056152 475182.0 192.066818 14185.0 210.129501 2772.0 220.098022 257167.0 282.981201 10872.0 291.723755 2879.0 328.983612 12168.0 348.984589 14442.0 349.15741 19011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119442 PEPMASS=395.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-[(4-methylphenyl)carbonylamino]propanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H22N2O3/c1-3-26-21(25)19(23-20(24)15-10-8-14(2)9-11-15)12-16-13-22-18-7-5-4-6-17(16)18/h4-11,13,19,22H,3,12H2,1-2H3,(H,23,24) INCHIAUX=VUXVVLJZRAQTIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119442 SCANS=17007 59.013371 3913.0 60.551491 3152.0 68.995399 5086.0 92.399307 2702.0 92.99572 2602.0 102.948593 11918.0 127.979103 2303.0 130.066132 14886.0 130.992737 14372.0 146.938644 5475.0 159.280228 2677.0 164.033188 2635.0 174.055969 53600.0 176.0354 9852.0 180.989868 10640.0 190.929199 15935.0 193.517212 2343.0 209.671783 4495.0 209.691177 3233.0 220.0979 28529.0 278.985718 3075.0 304.98407 3986.0 324.079468 2437.0 330.979584 44926.0 346.988007 2314.0 349.156036 23366.0 354.980042 18126.0 374.986115 16961.0 394.980835 14620.0 395.242157 11592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119443 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,4'-trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=HJCIUNMVLYBADX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119443 SCANS=17008 53.039551 3332.0 55.018509 20031.0 65.039047 108845.0 68.275307 3691.0 68.997559 626862.0 69.033897 77724.0 71.013298 4995.0 79.018112 6482.0 79.054581 43751.0 79.822701 4258.0 81.033813 211275.0 84.960243 15918.0 87.023643 4938.0 89.038742 111061.0 92.380287 4685.0 93.033722 7091.0 95.012894 153112.0 95.049667 4117.0 96.020973 4433.0 103.25457 3801.0 104.288986 4798.0 105.033707 17766.0 107.049187 57734.0 109.028503 153386.0 110.03653 4111.0 110.264183 3576.0 111.044189 165315.0 115.054283 23792.0 117.033607 132382.0 117.070541 4752.0 121.02861 17547.0 121.039833 21212.0 127.038902 74850.0 129.070007 27953.0 133.028687 17050.0 134.036209 6058.0 135.044174 1058452.0 135.913803 3733.0 137.023483 2714350.0 137.437424 3895.0 139.054611 22288.0 141.069992 153144.0 143.012878 23728.0 145.040619 4185.0 145.065201 15485.0 147.044357 25921.0 152.062393 18072.0 153.070129 24458.0 155.033997 914098.0 157.064697 105158.0 159.080383 6963.0 161.023453 1498494.0 162.03183 5688.0 167.048508 16851.0 168.056717 6113.0 169.06485 177298.0 171.043411 4670.0 173.059891 61281.0 175.077271 5352.0 179.03476 5194.0 181.064819 30244.0 183.044449 15970.0 185.059616 149248.0 187.07605 41683.0 191.85112 5135.0 195.055908 8365.0 197.059769 222847.0 200.047928 5251.0 201.054611 43289.0 203.035049 28904.0 203.071045 16290.0 211.03952 9292.0 213.053741 4560.0 215.070175 114485.0 224.049133 5518.0 225.054367 182586.0 228.041809 25833.0 229.049377 27618.0 242.059265 8602.0 243.065018 160753.0 247.058182 5146.0 247.891724 6518.0 253.049637 239895.0 254.056442 7775.0 269.912964 20831.0 270.051178 19106.0 271.059967 17597854.0 272.215332 20919.0 272.248413 5925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119444 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,4'-trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=HJCIUNMVLYBADX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119444 SCANS=17009 62.624981 32770.0 65.003059 37839.0 67.319511 24014.0 77.039581 38636.0 78.545624 24519.0 89.039581 632098.0 91.018883 7383206.0 95.050484 42691.0 104.0271 51519.0 104.306221 28009.0 105.03463 267838.0 109.029373 175405.0 115.01899 146880.0 123.009087 31734.0 123.045067 163066.0 132.021667 1186790.0 133.02951 77934960.0 135.008728 10866095.0 141.070358 43401.0 153.019318 3408122.0 157.065826 32822.0 160.017105 120514.0 167.050308 26803.0 169.065842 472026.0 171.045135 161893.0 173.06076 210751.0 179.051071 30212.0 180.059555 31346.0 181.06514 60572.0 182.037506 160423.0 183.044693 174820.0 185.061218 204143.0 195.044693 180382.0 196.052521 342972.0 197.060654 841856.0 198.032349 108268.0 199.039932 638979.0 200.048462 31612.0 201.034622 57456.0 201.05574 1764676.0 207.045135 33182.0 208.05368 210505.0 210.031082 37018.0 210.066208 40362.0 210.086105 54640.0 211.039001 55111.0 213.055786 719833.0 223.039963 155796.0 224.04776 1345313.0 225.055649 2046216.0 226.027069 597502.0 227.035019 1645991.0 240.042831 165092.0 241.050583 1206827.0 251.035278 237613.0 256.037842 196675.0 265.893341 32359.0 267.029236 45097.0 268.036926 119929.0 269.045624 69562384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119445 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,4'-trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=HJCIUNMVLYBADX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119445 SCANS=17010 74.166458 2710.0 91.018837 31428.0 104.308159 3303.0 105.565567 2845.0 133.029617 452070.0 135.008942 65041.0 153.019241 49749.0 187.059616 2600.0 201.055679 12930.0 206.867798 3319.0 210.168472 6464.0 224.047867 3830.0 225.055603 17537.0 226.026031 3701.0 227.034378 18647.0 241.050583 16908.0 269.045593 749983.0 299.956421 2594.0 303.421967 3573.0 354.483795 2827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119446 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,4'-trihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(18)10-5-6-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=HJCIUNMVLYBADX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119446 SCANS=17011 56.96537 2001.0 63.135601 2171.0 84.959846 12797.0 104.286499 3284.0 129.441238 2143.0 158.928497 3233.0 163.027222 3008.0 174.81041 2153.0 176.938461 16065.0 194.948318 4198.0 207.551331 2251.0 232.928833 18065.0 233.068924 2670.0 250.937729 4410.0 293.004578 4231.0 293.042053 122150.0 293.140198 42725.0 309.454041 2147.0 311.054352 2876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119447 PEPMASS=437.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(4-methoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-benzylcarbo xamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccccc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-30-21-11-13-22(14-12-21)31(28,29)26-17-20-10-6-5-9-19(20)15-23(26)24(27)25-16-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,25,27) INCHIAUX=LSTHYABUMHFFIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119447 SCANS=17012 63.023338 9622.0 64.031288 5818.0 65.038963 126266.0 68.026016 361703.0 68.997467 47020.0 69.033928 8572.0 71.012962 21464.0 71.512154 4011.0 77.034592 4818.0 77.039032 25194.0 79.018089 181361.0 79.049278 5830.0 79.054466 171236.0 81.033691 67784.0 83.012627 7436.0 83.049316 36103.0 91.054337 2945191.0 92.025711 245874.0 92.032433 6831.0 92.374008 4426.0 93.033653 10426.0 95.049179 158345.0 96.020523 87744.0 103.054047 5810.0 105.044693 54101.0 105.06974 22718.0 107.01226 5883.0 107.048889 81184.0 107.056358 5923.0 108.019653 6906.0 108.080727 26262.0 110.036301 10889.0 111.007591 36866.0 111.0439 59815.0 115.054207 54729.0 117.057182 52394.0 118.065231 6024.0 123.043922 2119127.0 125.059593 757597.0 125.070297 10823.0 130.065033 1148057.0 131.072998 25873.0 132.080673 6499437.0 135.055145 1585595.0 135.079346 7898.0 136.052414 6801.0 148.075943 10133.0 155.015732 33805.0 157.075851 414187.0 165.07016 26318.0 171.010849 4986142.0 175.086731 9719.0 181.927277 4647.0 182.072266 6125.0 189.021225 37037.0 208.471497 24683.0 211.053619 26678.0 220.111191 50348.0 222.127289 23524.0 225.102188 6733.0 239.04834 27074.0 249.138306 24556.0 261.057678 6278.0 265.133392 10730.0 266.141846 17932.0 302.083832 3274966.0 303.192169 7051.0 329.096527 8385.0 331.70813 4323.0 336.779724 4644.0 338.27182 4690.0 345.040802 8996.0 345.089508 348621.0 392.130646 688127.0 416.996155 4803.0 422.164185 14808.0 436.183502 8837.0 437.194641 9209552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119448 PEPMASS=459.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(4-methoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-benzylcarbo xamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccccc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-30-21-11-13-22(14-12-21)31(28,29)26-17-20-10-6-5-9-19(20)15-23(26)24(27)25-16-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,25,27) INCHIAUX=LSTHYABUMHFFIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119448 SCANS=17013 59.88084 2945.0 82.881607 3208.0 91.054718 3654.0 92.380577 4137.0 95.256844 3207.0 135.924774 3345.0 138.727356 3057.0 154.062943 4502.0 156.041916 43552.0 287.115143 18620.0 444.11084 4843.0 459.134186 7347765.0 461.69986 4210.0 478.584076 3437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119449 PEPMASS=481.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(4-methoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-benzylcarbo xamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccccc2)cc1 INCHI=InChI=1S/C24H24N2O4S/c1-30-21-11-13-22(14-12-21)31(28,29)26-17-20-10-6-5-9-19(20)15-23(26)24(27)25-16-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3,(H,25,27) INCHIAUX=LSTHYABUMHFFIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119449 SCANS=17014 66.755814 2731.0 73.755051 2434.0 73.96946 2839.0 76.228767 2308.0 83.948753 2558.0 92.394363 2927.0 96.794456 2732.0 104.306793 2964.0 107.426437 2749.0 108.659233 2448.0 112.986481 2915.0 119.070183 2293.0 119.465393 2639.0 153.131714 2367.0 157.999069 2684.0 171.011688 25306.0 204.111343 2640.0 279.627075 3353.0 328.835602 2716.0 480.989258 4072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119450 PEPMASS=347.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1OC INCHI=InChI=1S/C21H18N2O3/c1-13-4-6-14(7-5-13)16-11-18(23-21(24)17(16)12-22)15-8-9-19(25-2)20(10-15)26-3/h4-11H,1-3H3,(H,23,24) INCHIAUX=QXOQWTXWEZIZOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119450 SCANS=17015 51.4161 2754.0 52.347721 2407.0 52.502258 2362.0 53.314659 2633.0 54.304321 2868.0 60.450191 3251.0 60.552761 3065.0 73.974953 3386.0 83.859993 2983.0 95.048714 10114.0 104.31562 3423.0 123.04422 25253.0 154.064896 4746.0 155.072388 3862.0 164.070053 4103.0 182.083649 20600.0 184.07637 21943.0 184.094116 3206.0 195.054794 3522.0 209.070984 54926.0 210.078171 10717.0 211.085968 22743.0 230.0961 10556.0 235.865784 3032.0 240.080536 4326.0 242.084549 6007.0 243.091934 14447.0 245.106323 6654.0 248.094788 18972.0 255.091446 15051.0 256.099762 12597.0 257.107269 30379.0 258.090546 18901.0 258.115326 17116.0 260.105988 6395.0 261.101837 19714.0 267.091614 14064.0 270.086426 3484.0 271.085663 53112.0 273.102966 17472.0 274.110046 127194.0 275.117676 18462.0 283.086395 26462.0 284.09198 5299.0 285.101929 225549.0 286.082397 4755.0 286.110809 58423.0 287.11908 6391.0 288.100067 3982.0 289.096588 64892.0 297.101837 14236.0 298.074615 6015.0 298.109161 51978.0 299.080261 41779.0 300.088562 16357.0 301.097046 53430.0 302.107269 14500.0 313.096771 111842.0 314.104553 99857.0 315.11264 34611.0 317.091888 109179.0 318.099426 82539.0 329.0914 66818.0 329.1297 12591.0 331.107361 1595569.0 332.113831 47734.0 345.474701 3393.0 347.138641 2046242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119451 PEPMASS=345.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1OC INCHI=InChI=1S/C21H18N2O3/c1-13-4-6-14(7-5-13)16-11-18(23-21(24)17(16)12-22)15-8-9-19(25-2)20(10-15)26-3/h4-11H,1-3H3,(H,23,24) INCHIAUX=QXOQWTXWEZIZOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119451 SCANS=17016 50.307381 2984.0 65.99823 60103.0 66.001953 5951.0 68.995537 4025.0 82.44265 3525.0 88.323143 3191.0 92.4235 3880.0 93.034821 33393.0 96.699409 4451.0 104.340759 5249.0 117.034348 5357.0 118.029587 12315.0 123.027107 15080.0 148.371414 3744.0 181.077164 35745.0 192.988907 4402.0 207.05632 41598.0 209.220581 7918.0 224.022171 22553.0 231.092911 30596.0 232.077927 24038.0 233.072311 5132.0 244.077148 13989.0 244.10141 7420.0 246.07991 3698.0 247.087906 4838.0 258.092041 14922.0 259.087708 549297.0 260.071564 22588.0 271.088074 88704.0 272.066071 5354.0 272.096039 60895.0 273.103973 44576.0 277.098297 7521.0 279.484772 3653.0 280.982483 27364.0 285.103516 15362.0 286.0755 23627.0 286.74118 3985.0 287.082764 3378584.0 288.066284 23304.0 299.08252 112447.0 300.090515 66535.0 301.098175 1443079.0 304.982697 18842.0 313.09729 57799.0 314.069275 108322.0 315.077667 2090389.0 324.987823 8261.0 327.0784 48796.0 329.093262 1647728.0 330.101074 324113.0 345.124634 4878415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119452 PEPMASS=369.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1OC INCHI=InChI=1S/C21H18N2O3/c1-13-4-6-14(7-5-13)16-11-18(23-21(24)17(16)12-22)15-8-9-19(25-2)20(10-15)26-3/h4-11H,1-3H3,(H,23,24) INCHIAUX=QXOQWTXWEZIZOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119452 SCANS=17017 50.517151 2131.0 82.42173 2364.0 92.405144 2810.0 209.234451 2578.0 314.157471 2699.0 369.120453 1301631.0 387.130829 5538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119453 PEPMASS=691.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(3,4-dimethoxyphenyl)-4-(4-methylphenyl)-2-oxohydropyridine-3-carbonitrile CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc1OC INCHI=InChI=1S/C21H18N2O3/c1-13-4-6-14(7-5-13)16-11-18(23-21(24)17(16)12-22)15-8-9-19(25-2)20(10-15)26-3/h4-11H,1-3H3,(H,23,24) INCHIAUX=QXOQWTXWEZIZOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119453 SCANS=17018 57.817001 3063.0 60.865398 3131.0 73.991013 3238.0 80.557602 3205.0 82.442993 4208.0 104.341087 4382.0 133.319397 3147.0 191.355453 3265.0 259.088562 5281.0 287.082733 61378.0 301.098114 34946.0 315.078186 61500.0 329.093964 47123.0 345.124908 161116.0 396.005066 3106.0 626.4151 3126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119454 PEPMASS=287.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(2-carbamoylphenyl)carbamoyl]propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(=N)O INCHI=InChI=1S/C13H16N2O4/c1-2-19-12(17)8-7-11(16)15-10-6-4-3-5-9(10)13(14)18/h3-6H,2,7-8H2,1H3,(H2,14,18)(H,15,16) INCHIAUX=YSOVETZXAKQVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119454 SCANS=17019 50.793362 2477.0 84.959778 3861.0 104.093422 2292.0 170.076691 2798.0 215.634125 2519.0 259.06958 11793.0 270.073669 3484.0 287.099884 3041610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119455 PEPMASS=265.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(2-carbamoylphenyl)carbamoyl]propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(=N)O INCHI=InChI=1S/C13H16N2O4/c1-2-19-12(17)8-7-11(16)15-10-6-4-3-5-9(10)13(14)18/h3-6H,2,7-8H2,1H3,(H2,14,18)(H,15,16) INCHIAUX=YSOVETZXAKQVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119455 SCANS=17020 52.359661 2957.0 53.885181 2541.0 55.01833 152939.0 55.021351 5032.0 61.739189 2886.0 70.11348 3582.0 73.028778 172077.0 101.023338 603113.0 117.149429 2671.0 118.6493 3424.0 119.034462 3270.0 120.044296 59670.0 121.028862 3491.0 128.049622 3986.0 129.054581 117024.0 130.028488 15536.0 130.065125 5694.0 132.044327 132585.0 146.023682 29512.0 146.059921 116366.0 150.054825 23155.0 156.044083 38046.0 174.054916 1952220.0 184.039215 26864.0 190.050568 4604.0 202.049744 1406977.0 219.076843 3615.0 248.091461 1505419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119456 PEPMASS=263.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-[N-(2-carbamoylphenyl)carbamoyl]propanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=Nc1ccccc1C(=N)O INCHI=InChI=1S/C13H16N2O4/c1-2-19-12(17)8-7-11(16)15-10-6-4-3-5-9(10)13(14)18/h3-6H,2,7-8H2,1H3,(H2,14,18)(H,15,16) INCHIAUX=YSOVETZXAKQVLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119456 SCANS=17021 92.393051 2644.0 98.024544 13452.0 100.925667 3218.0 105.341476 2204.0 108.073273 2269.0 111.007088 2125.0 117.045563 45935.0 135.056564 12025.0 171.056259 72726.0 173.071716 58497.0 190.037994 4986.0 199.051178 110182.0 206.860001 2818.0 215.45079 2222.0 217.061325 37676.0 218.985901 11932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119457 PEPMASS=388.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)C(CC)Sc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C18H21N5O3S/c1-4-13(16(24)21-11-8-6-7-9-12(11)26-5-2)27-18-22-14-15(23(18)3)19-10-20-17(14)25/h6-10,13H,4-5H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=DFIBVWPLRARQTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119457 SCANS=17022 53.691479 2946.0 62.812222 2840.0 65.038933 4820.0 69.033829 25359.0 73.010811 10123.0 73.049843 3348.0 80.049782 17803.0 84.985779 5982.0 91.054268 3437.0 92.049492 6574.0 93.069481 3947.0 105.069687 6252.0 107.048927 4416.0 108.044289 49065.0 109.052254 41667.0 110.06012 42631.0 111.044037 6251.0 120.044449 21473.0 121.064484 5100.0 133.064896 14477.0 135.067612 6809.0 136.039246 491580.0 136.076263 14027.0 137.045959 20077.0 137.08342 6071.0 138.091125 40379.0 138.996246 3986.0 139.991669 13752.0 149.046631 6102.0 150.053101 5172.0 150.091248 37574.0 151.061096 41497.0 153.022888 6468.0 157.981018 3617.0 160.076157 17269.0 164.106918 12208.0 178.12291 39362.0 181.017746 445593.0 182.025528 684095.0 183.033386 394971.0 189.077667 6928.0 195.033234 119368.0 222.044937 3901.0 223.064606 1720331.0 242.737946 2815.0 251.059418 2052059.0 388.141998 7365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119458 PEPMASS=386.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)C(CC)Sc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C18H21N5O3S/c1-4-13(16(24)21-11-8-6-7-9-12(11)26-5-2)27-18-22-14-15(23(18)3)19-10-20-17(14)25/h6-10,13H,4-5H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=DFIBVWPLRARQTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119458 SCANS=17023 53.839642 2389.0 57.975121 41371.0 64.006203 2952.0 65.014069 4845.0 65.99823 4549.0 66.009644 3000.0 66.156593 2746.0 78.869713 2445.0 79.029831 68431.0 79.397186 2616.0 84.943626 2871.0 104.297798 2916.0 106.033813 3740.0 106.041023 36014.0 108.045799 4327.0 118.670547 3187.0 122.036041 4112.0 134.023636 56598.0 138.013184 36033.0 147.031082 34398.0 149.046783 617395.0 151.991776 3355.0 157.987305 3166.0 165.041306 3658.0 179.003357 272518.0 180.011169 1263681.0 181.018906 231756.0 207.032257 3184.0 209.049927 36072.0 223.066055 28398.0 236.0746 64412.0 249.044098 13347.0 250.129013 2494.0 255.076126 14322.0 284.114807 45384.0 344.181305 2962.0 386.129181 88354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119459 PEPMASS=410.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)C(CC)Sc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C18H21N5O3S/c1-4-13(16(24)21-11-8-6-7-9-12(11)26-5-2)27-18-22-14-15(23(18)3)19-10-20-17(14)25/h6-10,13H,4-5H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=DFIBVWPLRARQTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119459 SCANS=17024 61.819 2713.0 76.0355 2522.0 84.059288 2692.0 86.346611 2409.0 93.380669 2694.0 104.296227 3201.0 104.304527 2517.0 128.629898 2380.0 130.064285 2374.0 147.52623 2838.0 203.001083 2998.0 204.007416 96034.0 205.01535 110734.0 205.037155 4575.0 211.606445 4805.0 213.074188 58651.0 214.083496 39890.0 217.015015 4703.0 218.022415 21961.0 228.099197 14769.0 231.030884 5302.0 246.435593 3064.0 273.041626 13033.0 329.281494 2866.0 381.085632 3756.0 410.125153 2032024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119460 PEPMASS=773.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)C(CC)Sc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C18H21N5O3S/c1-4-13(16(24)21-11-8-6-7-9-12(11)26-5-2)27-18-22-14-15(23(18)3)19-10-20-17(14)25/h6-10,13H,4-5H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=DFIBVWPLRARQTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119460 SCANS=17025 54.46859 3229.0 57.97543 7735.0 59.379719 3252.0 76.501381 3548.0 79.029999 18993.0 100.441093 3170.0 104.291237 4064.0 106.041153 12717.0 106.685867 3313.0 123.924217 3661.0 134.024429 15186.0 138.013535 6085.0 147.03157 6363.0 149.033554 6246.0 149.046936 172363.0 157.980286 3425.0 171.032104 3364.0 178.308212 3133.0 179.003281 65983.0 180.011215 303101.0 181.019104 67125.0 209.050659 17488.0 221.133957 3793.0 223.067917 4696.0 236.076477 19766.0 241.032059 3388.0 284.114899 18332.0 386.129242 158301.0 456.714508 3432.0 466.123169 3540.0 604.481384 3554.0 642.304688 4206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119461 PEPMASS=285.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-(acetylamino)-N-(2-furylmethyl)-3-phenylprop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=NCc1ccco1 INCHI=InChI=1S/C16H16N2O3/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-10H,11H2,1H3,(H,17,20)(H,18,19)/b15-10+ INCHIAUX=XHRZBKIFQAMKNF-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119461 SCANS=17026 51.023411 7648.0 53.039009 40778.0 53.041279 2840.0 60.92252 2975.0 66.739113 3152.0 72.013939 3226.0 81.033752 4839503.0 82.393478 3732.0 91.054337 210605.0 92.373993 3611.0 98.060043 363145.0 103.629028 3415.0 117.057114 21625.0 118.065041 3434533.0 120.080566 6573.0 130.065063 4186.0 132.080872 14997.0 146.059952 56140.0 159.093018 3217.0 160.075531 55257.0 170.16301 3131.0 188.070404 1635167.0 211.091354 4910.0 226.085846 15121.0 243.112991 29467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119462 PEPMASS=307.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-(acetylamino)-N-(2-furylmethyl)-3-phenylprop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=NCc1ccco1 INCHI=InChI=1S/C16H16N2O3/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-10H,11H2,1H3,(H,17,20)(H,18,19)/b15-10+ INCHIAUX=XHRZBKIFQAMKNF-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119462 SCANS=17027 57.664391 2601.0 60.5364 2407.0 62.040031 2592.0 66.966911 2412.0 75.260094 2689.0 79.731903 2717.0 81.033997 3309.0 82.148277 2648.0 84.960121 3846.0 89.038429 3632.0 104.288803 3391.0 110.016548 2782.0 131.342972 2716.0 133.660065 2852.0 165.847565 2963.0 166.336685 2649.0 188.414444 2826.0 210.053146 4686.0 245.1604 3229.0 289.094574 3492.0 307.104858 4483585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119463 PEPMASS=283.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-2-(acetylamino)-N-(2-furylmethyl)-3-phenylprop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=NCc1ccco1 INCHI=InChI=1S/C16H16N2O3/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-10H,11H2,1H3,(H,17,20)(H,18,19)/b15-10+ INCHIAUX=XHRZBKIFQAMKNF-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119463 SCANS=17028 50.4725 3035.0 50.60585 2805.0 55.897442 2899.0 57.034481 2984.0 58.02951 43036.0 59.414341 2856.0 65.370659 3449.0 66.034767 11046.0 67.018707 377413.0 69.034477 14443.0 79.01886 88253.0 91.055153 3668.0 92.385147 2755.0 93.034828 3623.0 94.02993 24771.0 96.045563 304910.0 101.040001 6975.0 107.037788 3466.0 111.00901 13411.0 115.055557 11473.0 116.050697 1187591.0 117.03476 6103.0 118.066353 297077.0 133.06601 863537.0 138.056061 88630.0 149.035736 245909.0 154.992844 7070.0 160.077103 11061.0 171.056915 13621.0 171.081604 34788.0 185.072189 1193012.0 186.055756 3655.0 187.052582 10534.0 241.098526 1585116.0 265.098389 329178.0 267.077972 4346.0 283.001221 16635.0 283.109039 595315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119464 PEPMASS=329.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-2-(acetylamino)-N-(2-furylmethyl)-3-phenylprop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=NCc1ccco1 INCHI=InChI=1S/C16H16N2O3/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-10H,11H2,1H3,(H,17,20)(H,18,19)/b15-10+ INCHIAUX=XHRZBKIFQAMKNF-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119464 SCANS=17029 55.165779 2450.0 66.750702 2483.0 67.18502 2182.0 72.092209 2555.0 78.011017 1971.0 90.93335 7295.0 93.155327 2320.0 97.18676 2205.0 104.296257 2630.0 109.257233 2450.0 110.33329 2191.0 116.050873 11567.0 133.066071 4839.0 134.960403 2193.0 136.825958 2056.0 149.18306 2236.0 185.072342 12094.0 208.047791 13187.0 233.103226 2418.0 241.098877 12107.0 265.09967 2977.0 283.109131 28698.0 329.161804 3708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119465 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-TRIMETHOXYBENZALDEHYDE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1OC INCHI=InChI=1S/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H3 INCHIAUX=OPHQOIGEOHXOGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119465 SCANS=17030 53.039181 5906.0 56.9655 2862.0 65.038933 26274.0 66.046928 11806.0 66.743423 3144.0 67.054604 20646.0 69.034111 4602.0 77.667473 2953.0 78.046654 22457.0 79.054497 26043.0 81.033768 5000.0 81.070023 5348.0 82.051712 2500.0 83.04969 19360.0 84.959068 2774.0 87.192619 2913.0 91.054398 4485.0 93.033653 46988.0 94.041542 24620.0 95.049278 123719.0 96.057098 59967.0 97.065033 13451.0 105.033524 4013.0 107.012894 5441.0 107.049332 9796.0 108.057037 45550.0 109.02845 12398.0 109.064812 135408.0 110.072037 3780.0 111.044128 240434.0 121.02916 9200.0 122.036293 56588.0 123.044006 462668.0 124.051872 149614.0 125.059753 147289.0 126.067436 112149.0 135.043945 10115.0 136.051941 3855.0 137.059814 27671.0 138.067551 1996283.0 139.038986 446435.0 139.075287 199288.0 150.969971 3560.0 153.054703 15720.0 154.062408 1508458.0 155.070053 4296.0 155.97438 4779.0 169.085876 2177663.0 197.080719 206863.0 197.101379 6342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119466 PEPMASS=373.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O6/c1-10-18(22)21-13-9-12(5-6-14(13)27-10)20-19(23)11-7-15(24-2)17(26-4)16(8-11)25-3/h5-10H,1-4H3,(H,20,23)(H,21,22) INCHIAUX=GHRNOBUOWKUCAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119466 SCANS=17031 51.02338 4248.0 53.014519 3310.0 53.039059 36611.0 53.261711 3648.0 55.018398 34099.0 55.148842 2858.0 65.038933 72849.0 66.046661 16279.0 67.054489 17798.0 68.062393 3154.0 68.997223 4433.0 69.033524 7015.0 70.430611 3023.0 71.049507 5470.0 74.547752 3001.0 75.044357 17221.0 78.046631 7127.0 79.054451 237188.0 81.033684 138144.0 81.070053 145593.0 82.041656 3701.0 83.049156 14849.0 85.028427 4622.0 91.054314 33223.0 92.025681 4772.0 93.033417 63297.0 94.041229 49489.0 95.049103 48915.0 96.056969 104165.0 97.051987 16497.0 97.065247 4790.0 98.03624 4183.0 99.043694 4986.0 105.033348 7476.0 107.012482 4625.0 107.048889 29660.0 108.056702 47606.0 109.028389 39789.0 109.064682 220308.0 111.043953 52485.0 111.080673 45278.0 113.023247 36809.0 113.059479 35324.0 121.028679 25896.0 121.037643 3240.0 121.06572 3607.0 121.075859 16117.0 122.036057 142350.0 122.059776 46813.0 123.043701 48100.0 123.054993 57539.0 124.051712 273764.0 125.059509 22629.0 128.046524 58804.0 134.023575 20893.0 135.044266 5675.0 137.023209 46417.0 137.05957 40109.0 138.055298 5311.0 138.067368 168323.0 139.038834 359322.0 139.075165 439247.0 141.018127 63512.0 141.053741 5197.0 143.070053 20272.0 149.033997 6907.0 149.070724 46823.0 151.038803 54413.0 152.031754 3976.0 152.04657 545834.0 154.062256 2107863.0 155.033249 3237.0 156.041336 124795.0 163.048828 10947.0 166.026718 3634.0 167.03508 4409.0 167.069519 5426.0 169.085678 814983.0 170.056473 7228.0 177.065567 311960.0 180.040894 7373.0 181.049271 4803.0 184.03653 37455.0 185.080811 36088.0 187.049118 31081.0 195.064926 2488837.0 196.06781 7146.0 205.060349 174530.0 211.117828 4747.0 254.508163 3668.0 278.330902 4184.0 345.144318 28468.0 361.0961 3624.0 373.138489 2564412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119467 PEPMASS=371.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O6/c1-10-18(22)21-13-9-12(5-6-14(13)27-10)20-19(23)11-7-15(24-2)17(26-4)16(8-11)25-3/h5-10H,1-4H3,(H,20,23)(H,21,22) INCHIAUX=GHRNOBUOWKUCAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119467 SCANS=17032 61.007069 3255.0 65.002968 16845.0 65.039223 3197.0 67.018883 3435.0 72.01046 3093.0 75.119987 2739.0 79.018547 3499.0 79.952217 2821.0 81.034309 14970.0 92.382301 3137.0 93.034637 11030.0 95.013893 31623.0 97.048073 2676.0 104.28862 2996.0 105.022507 3305.0 109.029533 39891.0 111.006561 3366.0 117.046257 3122.0 119.025398 5279.0 120.009331 51588.0 120.993156 16275.0 121.040916 16241.0 122.024727 3179.0 122.048782 4422.0 123.008827 26872.0 125.024597 4918.0 125.201141 2902.0 132.033005 25983.0 134.024246 3358.0 135.032578 61185.0 137.02449 88038.0 148.028 14537.0 148.064484 59645.0 149.036346 22087.0 153.019775 29076.0 153.056931 3661.0 155.034775 7354.0 157.976074 3614.0 159.019974 4224.0 159.056427 3963.0 160.040405 114322.0 161.035706 127387.0 162.019424 4313.0 163.999023 27961.0 166.924011 3741.0 170.048492 4342.0 175.014862 5036.0 175.051682 54023.0 176.059128 125706.0 185.035553 4186.0 192.067093 5922.0 198.043747 5356.0 199.02774 4110.0 203.046524 262188.0 209.939148 6383.0 211.028015 3183.0 212.048126 12963.0 214.052826 4905.0 215.020264 5513.0 215.037384 5787.0 218.05896 3681.0 227.02211 10418.0 227.046051 3646.0 227.071426 5301.0 228.0672 20114.0 229.061935 3946.0 230.045532 28694.0 239.046021 6620.0 240.042816 6256.0 241.026642 14717.0 241.062347 4914.0 242.009552 4415.0 242.047607 71781.0 243.01738 91613.0 245.069595 21116.0 253.026917 6925.0 253.062607 27333.0 254.046814 27432.0 255.039322 4430.0 255.067078 123788.0 256.061157 4758.0 257.061005 30055.0 258.040588 48038.0 266.0448 20180.0 266.983948 5648.0 267.041168 56157.0 267.072845 5255.0 268.054901 5402.0 269.029846 10394.0 269.058075 58595.0 270.028229 81382.0 270.0784 28645.0 271.074188 22501.0 273.064423 19599.0 280.059784 12927.0 281.058868 14274.0 282.037842 7441.0 282.067841 5046.0 283.048401 86096.0 284.057953 32008.0 284.090851 5449.0 285.052338 235496.0 285.087982 37788.0 286.059143 29016.0 295.0784 3387.0 297.051514 140567.0 298.072205 190767.0 299.067871 19204.0 300.074707 28274.0 308.045807 3875.0 309.052155 5642.0 311.031189 28961.0 311.067108 6160.0 312.088837 21830.0 313.09375 123167.0 315.098785 373196.0 323.066681 46885.0 325.046631 28894.0 326.05481 208332.0 327.098907 5288.0 328.118958 165356.0 339.063202 5689.0 340.072418 32005.0 341.077942 319880.0 343.130371 5677.0 355.092804 18914.0 356.101349 227322.0 371.125092 2479399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119468 PEPMASS=417.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O6/c1-10-18(22)21-13-9-12(5-6-14(13)27-10)20-19(23)11-7-15(24-2)17(26-4)16(8-11)25-3/h5-10H,1-4H3,(H,20,23)(H,21,22) INCHIAUX=GHRNOBUOWKUCAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119468 SCANS=17033 68.767303 2454.0 73.97773 2459.0 82.405708 2738.0 108.554848 2446.0 120.009033 2957.0 132.032654 4043.0 132.385025 2654.0 135.032425 4973.0 137.024277 11030.0 148.064285 9673.0 153.019333 2961.0 160.040695 12885.0 161.036392 11240.0 175.051224 4195.0 176.059341 24398.0 185.410263 2587.0 193.441544 2533.0 203.046387 30337.0 209.903946 4661.0 242.04567 11377.0 243.016754 5481.0 255.067047 18683.0 257.068787 4476.0 267.03952 3873.0 269.0578 4359.0 270.028992 5776.0 270.078156 5115.0 283.046814 3645.0 284.056091 3327.0 285.051788 36738.0 285.085724 4177.0 297.053314 12701.0 298.072113 35003.0 300.073151 3730.0 311.031342 5228.0 312.086395 2974.0 313.094666 32722.0 315.098663 59739.0 323.065735 5512.0 325.045258 3958.0 326.054626 32352.0 328.118927 9501.0 340.069336 5008.0 341.077972 83119.0 355.090332 2756.0 356.103424 4430.0 371.124725 462287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119469 PEPMASS=745.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))(3,4,5-trimethoxyphenyl)c arboxamide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O6/c1-10-18(22)21-13-9-12(5-6-14(13)27-10)20-19(23)11-7-15(24-2)17(26-4)16(8-11)25-3/h5-10H,1-4H3,(H,20,23)(H,21,22) INCHIAUX=GHRNOBUOWKUCAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119469 SCANS=17034 53.039021 19195.0 53.933998 3259.0 55.018429 12493.0 60.404099 3609.0 63.603539 3730.0 64.977654 6872.0 65.038887 18092.0 66.047028 5675.0 79.054459 50980.0 81.03376 26520.0 81.070053 35256.0 91.054398 7684.0 93.033707 6614.0 94.041283 4621.0 95.049072 7408.0 96.056824 21063.0 96.763092 3421.0 107.049637 3797.0 108.056938 5349.0 109.028183 6163.0 109.064667 57991.0 111.043709 6991.0 111.080048 8898.0 113.023178 7058.0 113.059669 6076.0 121.028687 5228.0 122.036636 29246.0 122.059967 4470.0 123.04435 5453.0 123.054993 15386.0 124.051773 53094.0 125.058838 5511.0 128.046494 17219.0 137.023041 15007.0 137.059875 5037.0 138.067429 70364.0 139.038925 89690.0 139.075104 109473.0 141.018234 18134.0 143.070312 6951.0 149.070648 6780.0 151.038574 5132.0 152.046707 109962.0 154.062256 710841.0 156.04158 30607.0 157.961853 3659.0 169.085587 113953.0 177.065643 111745.0 178.021088 3504.0 184.036591 13233.0 185.080643 5648.0 187.049469 7470.0 195.064972 993769.0 205.059586 29141.0 329.411469 3421.0 373.138611 1170380.0 400.185699 3525.0 426.283813 3594.0 465.331848 3566.0 469.893188 4446.0 735.889893 3970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119470 PEPMASS=305.152 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Methylocoteamine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1OCc1c(O)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-13-11-24-18-33(42-3)34-20-27(24)29(38)16-23-7-10-31(40)32(17-23)45-26-8-5-22(6-9-26)15-30-36-25(12-14-39(30)2)19-35(43-4)37(41)28(36)21-44-34/h5-10,17-20,29-30,40-41H,11-16,21H2,1-4H3/t29-,30+/m1/s1 INCHIAUX=KFOTVHQUFWAKNY-IHLOFXLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119470 SCANS=17035 50.771332 3037.0 53.039021 3322.0 59.233631 2341.0 67.054611 5798.0 73.954567 2267.0 74.755836 2299.0 79.05426 10629.0 80.877281 2650.0 91.054153 36055.0 92.377457 3296.0 94.0411 17947.0 95.049232 18499.0 103.053917 11267.0 105.069656 13454.0 107.048973 67551.0 108.057182 27760.0 109.02742 5064.0 115.053833 11642.0 117.070099 10427.0 118.886421 2828.0 119.049049 9592.0 121.064468 14198.0 123.044006 23664.0 127.039864 2817.0 128.06221 12806.0 129.069397 3863.0 130.041046 3265.0 131.048706 21529.0 132.056503 3949.0 133.064331 11688.0 133.088837 3859.0 135.079758 3554.0 135.536346 2869.0 140.325623 2435.0 141.070404 3318.0 142.077652 3306.0 143.048645 12550.0 144.056442 5846.0 144.08046 3877.0 145.064957 22261.0 145.087234 3884.0 146.072586 27450.0 146.096207 14254.0 148.075211 3813.0 149.05954 10942.0 149.082718 3189.0 151.075836 5464.0 158.072464 68269.0 159.079971 10774.0 160.07515 11386.0 161.059448 13963.0 161.082703 4618.0 162.06781 4389.0 162.091064 33324.0 163.075165 4358.0 164.082672 2989.0 165.069183 4311.0 165.090927 5221.0 167.070648 8875.0 167.084839 3512.0 171.079407 3654.0 173.059341 6362.0 174.066483 4358.0 174.090958 36954.0 175.078979 17705.0 175.099045 12855.0 176.069992 5936.0 176.106384 13912.0 177.077576 19343.0 178.086639 3812.0 179.085037 4535.0 181.064362 4215.0 181.084961 5764.0 181.101654 3243.0 182.593201 2660.0 183.080032 5534.0 185.071259 2597.0 188.083374 20693.0 189.588852 2589.0 190.086029 45668.0 191.073349 3587.0 191.093597 41171.0 192.101059 13296.0 193.105988 2847.0 195.079071 9402.0 197.060257 5308.0 198.10228 19504.0 199.074646 30501.0 204.100494 11118.0 206.079941 2817.0 207.080765 4744.0 208.087326 3693.0 209.09697 12773.0 210.066849 5699.0 211.0755 24823.0 213.090469 38237.0 218.706207 2818.0 219.080353 4982.0 220.094513 4106.0 220.5961 5979.0 221.058807 2977.0 221.095901 4126.0 222.067627 3919.0 222.110245 12436.0 223.075043 10686.0 223.111664 2618.0 224.081726 14255.0 225.091263 13248.0 226.097931 3400.0 227.105865 6573.0 233.09668 3789.0 235.075928 6242.0 236.082733 9854.0 237.090332 14079.0 238.062653 2494.0 238.098038 12459.0 239.06926 6585.0 239.106003 11924.0 240.077835 2651.0 240.113556 3546.0 241.08461 4113.0 249.089249 11138.0 250.098526 13770.0 251.106079 10790.0 253.085709 6028.0 254.092819 3949.0 263.904755 11469.0 265.085388 5544.0 266.092285 3005.0 267.101013 2862.0 280.10788 3927.0 281.114136 4744.0 281.871552 3258.0 283.093597 2992.0 289.629883 57912.0 290.132019 16315.0 290.637878 17041.0 291.102203 3008.0 297.640289 2921.0 305.151031 1707130.0 305.652527 357941.0 305.693848 5666.0 308.126801 4556.0 320.12735 21921.0 336.120758 3788.0 337.153107 13884.0 337.635864 2942.0 338.134216 3594.0 350.135925 5130.0 352.153046 4291.0 366.171478 3310.0 383.195312 5653.0 410.17392 5095.0 412.149811 5459.0 426.166626 3292.0 489.171509 4989.0 505.172302 4209.0 520.206421 11276.0 535.205811 3474.0 536.206543 3619.0 566.252075 66122.0 567.255737 11723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119471 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Methylocoteamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1OCc1c(O)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4 INCHI=InChI=1S/C37H40N2O6/c1-38-13-11-24-18-33(42-3)34-20-27(24)29(38)16-23-7-10-31(40)32(17-23)45-26-8-5-22(6-9-26)15-30-36-25(12-14-39(30)2)19-35(43-4)37(41)28(36)21-44-34/h5-10,17-20,29-30,40-41H,11-16,21H2,1-4H3/t29-,30+/m1/s1 INCHIAUX=KFOTVHQUFWAKNY-IHLOFXLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119471 SCANS=17036 58.06559 74965.0 73.953232 4017.0 79.054359 8428.0 82.392609 3391.0 91.054237 60769.0 95.545532 3571.0 99.043983 5070.0 103.054062 8114.0 103.319809 3730.0 105.069733 30071.0 107.04911 46296.0 115.054283 16470.0 117.069687 18856.0 118.065048 5106.0 119.049026 7942.0 120.056618 7701.0 121.064682 24313.0 123.044113 4689.0 128.062088 5419.0 129.069626 15496.0 131.049271 25536.0 131.073181 5260.0 132.081009 7512.0 133.053192 3863.0 133.064682 18633.0 133.088486 20692.0 135.044403 4531.0 135.080795 17330.0 136.05159 5698.0 136.212509 3602.0 137.059814 13605.0 141.069977 5372.0 141.315277 3858.0 143.049576 4905.0 144.056702 18575.0 144.080551 19137.0 145.06459 39050.0 145.088654 16806.0 146.060669 12513.0 146.096298 95829.0 147.06842 11339.0 147.080002 12817.0 148.075821 19546.0 149.059692 4629.0 149.083527 15357.0 151.075287 21307.0 158.072601 6012.0 158.096237 5496.0 159.067123 5428.0 159.080627 16893.0 159.10408 14043.0 160.075333 57136.0 160.112564 7495.0 161.060303 8807.0 161.083206 61536.0 162.091064 56021.0 163.075241 7763.0 165.070007 7419.0 165.091263 6619.0 167.069794 8685.0 167.085052 6888.0 171.079834 5486.0 172.076096 14686.0 173.059204 5117.0 173.08432 7557.0 174.091156 399781.0 175.061615 6721.0 175.077026 6103.0 175.098877 43982.0 176.070114 29579.0 176.106888 113898.0 177.077545 49982.0 177.092087 3788.0 178.087646 25806.0 179.084976 6858.0 181.064148 14340.0 181.083344 4384.0 182.071838 4637.0 188.069458 6207.0 188.106766 22393.0 189.077591 17117.0 189.114197 4826.0 190.086029 106121.0 191.095184 31943.0 192.067139 5146.0 192.101807 64359.0 194.072281 14781.0 195.079391 24691.0 196.088593 4010.0 197.059235 7291.0 197.095779 7042.0 199.07515 75358.0 202.085205 4802.0 204.066101 8147.0 204.101715 59947.0 205.063889 10891.0 206.081436 42581.0 206.117462 21087.0 207.082047 17581.0 208.088455 7076.0 209.096283 23492.0 210.067551 7339.0 210.105316 5147.0 211.075577 45113.0 213.091049 45596.0 219.08139 18465.0 219.123795 4958.0 220.095276 18947.0 221.059555 6244.0 221.096786 16421.0 222.068634 8710.0 222.109604 21456.0 223.075043 25524.0 223.110916 5395.0 224.082352 16100.0 225.090683 39840.0 226.098541 5049.0 227.106659 22185.0 234.066559 12988.0 234.800354 4023.0 235.074997 22065.0 236.083847 8127.0 237.09166 33102.0 238.098038 14428.0 239.069366 6713.0 239.107269 14743.0 240.07753 4048.0 241.084213 3639.0 249.09053 21862.0 250.061417 3546.0 250.098297 19729.0 251.070389 17595.0 251.105606 19310.0 252.07663 4417.0 252.108749 4730.0 253.056519 3398.0 253.086166 16332.0 255.060349 3779.0 264.104156 5804.0 265.085327 17533.0 265.115967 3653.0 266.093079 6622.0 267.101349 14201.0 279.098846 5181.0 280.10788 16144.0 281.11496 5691.0 294.112061 15776.0 297.111267 5155.0 306.110931 12696.0 307.119629 16076.0 308.125641 33584.0 309.13562 6605.0 310.105927 4611.0 318.113831 7347.0 320.126892 30271.0 322.105591 5886.0 322.143646 13728.0 323.114838 6646.0 324.120789 7456.0 324.160187 5158.0 326.137726 14069.0 334.141205 14101.0 335.14151 31724.0 336.115326 6631.0 337.125977 4524.0 338.138641 20680.0 340.153961 47466.0 343.131134 4822.0 347.134979 7769.0 349.155243 42230.0 350.13559 37648.0 351.173584 12199.0 352.153442 14474.0 354.16861 7099.0 359.130524 6948.0 363.169373 20243.0 364.179077 4490.0 365.148315 6876.0 379.165863 5095.0 381.179749 119311.0 386.174469 15049.0 474.179138 4184.0 477.171234 3973.0 489.171356 5386.0 501.170044 5869.0 503.176361 4277.0 516.185059 5249.0 520.208862 7774.0 532.210327 25380.0 546.220276 6788.0 548.205872 4242.0 550.222107 19985.0 562.220581 18711.0 563.250183 7538.0 564.234009 4382.0 566.254883 29985.0 577.26825 6380.0 578.254761 28003.0 593.263428 8057.0 609.294678 2384540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119472 PEPMASS=365.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-dimethyl(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C21H20N2O4/c1-23(2)20(25)14-7-9-16(10-8-14)22-12-11-18(24)17-13-15-5-3-4-6-19(15)27-21(17)26/h3-10,13,22H,11-12H2,1-2H3 INCHIAUX=FURYXBSHROYTFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119472 SCANS=17037 53.03912 6122.0 55.01833 4927.0 55.166988 3754.0 56.013519 3139.0 56.965309 3178.0 58.06559 11165.0 65.038979 6033.0 68.789162 2914.0 72.044701 630275.0 73.962273 3750.0 79.054527 6033.0 85.168053 2991.0 91.054337 19853.0 92.049767 5162.0 96.044662 25392.0 103.053772 3601.0 104.049217 43487.0 105.033386 3306.0 105.058067 14261.0 106.065117 45121.0 117.069733 3009.0 118.064957 15822.0 118.672653 3101.0 119.072693 13976.0 120.044296 120899.0 120.081398 28714.0 120.089233 3370.0 128.062119 4863.0 129.070404 3311.0 132.044266 904363.0 133.05246 28136.0 134.059799 40223.0 136.075943 3224.0 137.046936 119212.0 145.064896 12800.0 146.059891 3890.0 148.075974 18610.0 165.101486 5628.0 171.043747 68612.0 173.023666 12179.0 173.05983 37465.0 177.102005 4578472.0 183.044144 16641.0 189.054398 81564.0 191.033554 348833.0 201.054337 269306.0 224.035309 4342.0 224.940643 3686.0 246.09082 3514.0 274.084961 14018.0 302.080658 72545.0 320.090363 93316.0 333.387146 3058.0 342.047516 4702.0 347.138397 105187.0 365.148438 67768.0 365.194519 5164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119473 PEPMASS=387.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N-dimethyl(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C21H20N2O4/c1-23(2)20(25)14-7-9-16(10-8-14)22-12-11-18(24)17-13-15-5-3-4-6-19(15)27-21(17)26/h3-10,13,22H,11-12H2,1-2H3 INCHIAUX=FURYXBSHROYTFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119473 SCANS=17038 52.252319 2863.0 53.377361 2800.0 57.9007 2645.0 61.536362 2554.0 64.842743 2194.0 73.963997 3367.0 77.502892 3067.0 81.36071 2561.0 82.41362 2645.0 87.209213 2667.0 92.392174 3407.0 114.278442 2322.0 134.044052 2531.0 145.143311 2793.0 146.368332 3009.0 148.015442 2981.0 199.083817 43839.0 209.447678 5088.0 211.036346 14844.0 213.099564 20360.0 223.035782 5630.0 263.615387 2715.0 375.028412 2763.0 387.130798 1827124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119474 PEPMASS=363.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N,N-dimethyl(4-{[3-oxo-3-(2-oxochromen-3-yl)propyl]amino}phenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1 INCHI=InChI=1S/C21H20N2O4/c1-23(2)20(25)14-7-9-16(10-8-14)22-12-11-18(24)17-13-15-5-3-4-6-19(15)27-21(17)26/h3-10,13,22H,11-12H2,1-2H3 INCHIAUX=FURYXBSHROYTFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119474 SCANS=17039 51.346741 2106.0 59.976589 2589.0 73.982224 2530.0 97.926323 2433.0 99.926102 2913.0 104.325821 4067.0 113.045563 2162.0 117.034561 101329.0 119.050163 134226.0 120.153503 2612.0 138.08522 2329.0 143.050613 9546.0 145.029282 46887.0 145.065613 5134.0 147.05661 12672.0 148.064163 58578.0 148.076019 3459.0 154.157272 3048.0 163.087509 424642.0 164.927887 2426.0 173.060455 3260.0 187.039871 126681.0 209.356522 10171.0 237.912003 2341.0 264.577057 2449.0 300.774048 2767.0 362.988068 6037.0 363.137939 3824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119475 PEPMASS=458.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cc(F)ccc4F)CC3)c2c1 INCHI=InChI=1S/C24H25F2N3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-21-12-17(25)3-5-20(21)26/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=HHZAEBUIGZNNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119475 SCANS=17040 54.03447 5004.0 55.042278 20038.0 56.04998 821531.0 57.05769 32030.0 58.065601 231297.0 60.5485 3931.0 67.042343 4005.0 68.049881 77504.0 69.045158 56039.0 70.065529 1837054.0 71.060944 5185.0 71.073196 4916.0 71.295753 3660.0 72.044838 55002.0 72.081146 371819.0 73.963509 5051.0 73.968071 6176.0 80.049782 31550.0 81.044731 30690.0 82.052834 359730.0 82.064972 58235.0 83.060631 114387.0 84.068497 77065.0 84.081131 24612.0 85.076088 62393.0 91.054466 32692.0 91.789124 4590.0 92.391907 4265.0 95.060593 8441.0 96.068291 101861.0 97.076103 5951348.0 98.083878 814443.0 99.091682 546234.0 103.054413 8383.0 105.069778 9431.0 107.049232 9599.0 109.028687 8637.0 110.083946 8751.0 111.091629 117598.0 111.153397 3641.0 112.099617 21444.0 115.054314 7662.0 117.070137 8163.0 119.049118 49098.0 120.379768 3806.0 121.064407 5713.0 123.044212 5372.0 130.552475 3403.0 131.049438 18958.0 133.064774 49390.0 135.044235 22660.0 142.046555 41521.0 145.06459 35180.0 147.044006 318952.0 147.080383 15726.0 148.052124 9365.0 149.059967 22192.0 156.062241 8080.0 159.080551 5236.0 160.075943 5722.0 161.059631 40597.0 163.039413 26722.0 170.060226 3841.0 171.044037 8564.0 171.067444 4937.0 172.076004 15644.0 173.05983 9637.0 174.054611 8941.0 175.039841 28799.0 175.075317 429879.0 176.04689 15404.0 177.056107 5473.0 179.302994 3796.0 184.075897 6006.0 186.030975 54360.0 186.049774 5902.0 186.092026 18757.0 187.03981 5227.0 188.070648 25746.0 189.055481 8053.0 189.091629 37415.0 191.069946 78760.0 199.076736 4234.0 200.071823 5251.0 200.10582 4711.0 201.058472 4518.0 201.076614 7306.0 202.08696 15599.0 203.070862 42439.0 205.086487 5119.0 212.072144 7749.0 213.083466 5406.0 214.087265 6110.0 215.070908 5375.0 216.06514 19269.0 216.101578 109395.0 216.123398 6368.0 217.086288 32665.0 218.119431 18035.0 228.065826 19564.0 229.07103 44041.0 230.081528 50775.0 230.117554 25002.0 236.309891 4105.0 242.081329 7235.0 244.096664 107951.0 244.122528 6355.0 246.112335 34547.0 253.101974 7758.0 254.110016 9118.0 256.096588 46383.0 257.092773 23423.0 258.112366 153818.0 258.140747 6875.0 270.111328 6505.0 273.128052 5049.0 273.160034 8901.0 286.131531 48394.0 287.064667 4637.0 288.147095 8539.0 301.154175 1798167.0 430.19519 7800.0 458.187866 4958492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119476 PEPMASS=440.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cc(F)ccc4F)CC3)c2c1 INCHI=InChI=1S/C24H25F2N3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-21-12-17(25)3-5-20(21)26/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=HHZAEBUIGZNNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119476 SCANS=17041 52.584049 3789.0 54.03429 5386.0 55.042191 24782.0 56.04998 765909.0 57.057919 19300.0 58.065609 201809.0 58.068821 7086.0 58.75061 3365.0 63.73856 3827.0 68.049957 51560.0 68.141853 3686.0 69.045212 39314.0 70.065529 1751390.0 72.044777 32949.0 72.081131 182524.0 73.071167 4378.0 73.962196 3442.0 80.049583 29475.0 81.044937 29752.0 82.052811 312326.0 82.065071 39299.0 83.06057 44390.0 83.07328 4126.0 84.068428 29323.0 84.080803 26729.0 85.076424 46527.0 91.054283 16378.0 95.060669 4821.0 96.068466 89250.0 97.076118 5795987.0 97.323891 4375.0 98.083878 227246.0 99.091751 210384.0 110.083611 4717.0 111.09166 105494.0 112.099274 33873.0 115.054192 15250.0 117.069923 28076.0 119.08577 6167.0 121.064796 4443.0 128.062164 24374.0 129.069839 37959.0 131.085648 45267.0 133.064835 5963.0 141.070267 5069.0 142.041702 4342.0 142.07724 4202.0 143.08522 29998.0 145.064728 248118.0 145.100616 5873.0 147.080566 18664.0 154.04184 25374.0 155.07222 4161.0 155.085327 7500.0 156.080582 5555.0 157.065521 5459.0 158.096222 5065.0 159.080322 83348.0 161.059998 29390.0 167.07338 8676.0 168.057892 5113.0 169.087906 5867.0 170.096237 6769.0 171.080872 7960.0 173.059753 61683.0 173.096558 6105.0 174.091217 9307.0 175.075409 21865.0 182.098434 4285.0 183.080872 16101.0 185.059708 8651.0 185.083313 5634.0 186.091232 119690.0 187.07634 41886.0 188.106323 12821.0 197.059402 8804.0 198.092117 4547.0 199.075607 8232.0 200.071548 17482.0 200.106964 55375.0 212.070786 8365.0 213.078522 4663.0 214.086014 164348.0 216.10199 44435.0 226.085815 53726.0 228.101654 266326.0 240.10199 18205.0 242.118774 4382.0 243.149307 5461.0 255.113327 6841.0 256.120056 46411.0 258.135895 8418.0 265.099121 5995.0 271.143738 2099156.0 440.173004 4176433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119477 PEPMASS=456.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cc(F)ccc4F)CC3)c2c1 INCHI=InChI=1S/C24H25F2N3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-21-12-17(25)3-5-20(21)26/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=HHZAEBUIGZNNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119477 SCANS=17042 51.5648 2641.0 56.106201 2162.0 66.034492 2805.0 66.757858 2469.0 92.398643 2769.0 94.397873 2488.0 101.580017 2597.0 111.024834 2696.0 117.37532 2551.0 118.677383 3006.0 122.695747 2452.0 126.036163 5841.0 128.031876 39351.0 132.021759 4468.0 132.646973 2690.0 136.020889 34865.0 146.037537 4550.0 150.03598 29064.0 151.71106 2590.0 168.027405 3654.0 173.048492 40084.0 174.032394 15079.0 177.047577 17264.0 186.019913 4314.0 188.034958 2703.0 201.044235 11437.0 202.087982 5027.0 203.070908 5421.0 215.058929 3719.0 272.117798 2866.0 436.169312 21161.0 456.174622 189612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119478 PEPMASS=492.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ac etamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4cc(F)ccc4F)CC3)c2c1 INCHI=InChI=1S/C24H25F2N3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-21-12-17(25)3-5-20(21)26/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=HHZAEBUIGZNNDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119478 SCANS=17043 51.423531 2351.0 60.549229 2605.0 67.802391 2402.0 69.87738 2417.0 89.052147 2484.0 136.581207 2609.0 456.173035 14402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119479 PEPMASS=297.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O INCHI=InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3 INCHIAUX=LWYJCVVIVLBLID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119479 SCANS=17044 67.037514 3453.0 67.851837 2720.0 68.997528 4733.0 73.944389 5281.0 74.148064 3051.0 84.959991 7249.0 105.033653 15151.0 105.069939 12323.0 106.077637 14232.0 107.0495 5675.0 115.549583 2875.0 119.064667 3355.0 121.064873 18882.0 122.072609 25958.0 131.511627 3310.0 133.028702 11540.0 134.035461 4178.0 136.802597 2908.0 141.238617 3154.0 143.085754 6248.0 145.064514 3692.0 149.059708 85554.0 155.085983 5608.0 156.093292 12329.0 157.10022 4782.0 158.926956 4571.0 167.085831 4954.0 167.366592 3029.0 169.065201 4397.0 173.059433 3071.0 175.039398 14444.0 176.937958 3601.0 181.101944 4901.0 183.079575 21660.0 184.087769 7263.0 185.095566 13449.0 197.059357 3635.0 197.09613 5213.0 198.103516 6019.0 208.088455 5846.0 209.095963 19074.0 211.075073 48064.0 225.091125 43069.0 226.098404 5441.0 232.927826 5925.0 237.091476 6450.0 239.068909 12286.0 250.937607 4552.0 253.086517 16481.0 254.093552 2250972.0 265.085388 11579.0 267.065613 4052.0 282.08844 3084942.0 295.793365 3880.0 297.111816 3483533.0 299.060913 4244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119480 PEPMASS=297.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O INCHI=InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3 INCHIAUX=LWYJCVVIVLBLID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119480 SCANS=17045 61.011219 36132.0 64.503769 2992.0 73.942627 3445.0 79.021591 56162.0 84.638786 2829.0 84.960182 2924.0 93.070534 3409.0 104.271881 3068.0 105.033813 5880.0 105.070549 5354.0 106.078003 5849.0 115.969398 2689.0 121.065086 18047.0 122.07283 18558.0 133.02858 4429.0 145.064575 3515.0 146.072342 3333.0 149.060043 74955.0 156.093781 5661.0 157.100769 4485.0 165.070892 3481.0 166.079117 2856.0 175.03949 6507.0 176.980713 30445.0 181.102325 5016.0 183.080734 17150.0 184.088623 3569.0 185.096664 11434.0 188.305893 3249.0 194.990707 4226.0 197.096878 4689.0 198.103653 3427.0 208.088577 5716.0 209.0961 15552.0 211.075714 30641.0 218.973679 5756.0 225.09201 29851.0 226.099716 4786.0 234.986069 3352.0 236.984085 189855.0 237.089996 5081.0 239.071503 6316.0 253.085861 12727.0 254.093872 1670808.0 259.999969 4318.0 265.085297 11847.0 266.998444 5165.0 281.079254 4330.0 282.088715 2395378.0 296.98822 41852.0 297.112122 2871101.0 299.061829 4095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119481 PEPMASS=295.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O INCHI=InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3 INCHIAUX=LWYJCVVIVLBLID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119481 SCANS=17046 50.897251 2395.0 51.896801 2065.0 55.761749 2225.0 68.995461 3429.0 92.380997 3488.0 104.027 10258.0 132.021652 59642.0 136.213181 3017.0 136.932419 3055.0 164.926804 3858.0 175.403046 2680.0 211.057816 2196.0 230.96106 5003.0 230.986023 61808.0 237.056717 3064.0 239.071289 4580.0 252.079163 442189.0 254.986145 10065.0 280.074097 1060967.0 294.983124 16355.0 295.097443 459686.0 468.972015 2694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119482 PEPMASS=319.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O INCHI=InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3 INCHIAUX=LWYJCVVIVLBLID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119482 SCANS=17047 53.491119 2223.0 57.809769 2084.0 59.94352 2443.0 60.899849 2488.0 80.827026 2311.0 81.836853 1963.0 82.063972 2061.0 82.569237 2263.0 83.035507 2284.0 96.905144 1944.0 135.636246 2135.0 136.795624 2082.0 145.530151 2196.0 150.037399 2931.0 165.054672 2984.0 171.805573 2332.0 197.837418 2049.0 207.840591 2534.0 319.094696 96460.0 319.186707 61781.0 319.225586 4770.0 337.103027 4657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119483 PEPMASS=295.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethylchromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O INCHI=InChI=1S/C18H16O4/c1-10-6-11(2)18-13(7-10)15(20)9-16(22-18)12-4-5-14(19)17(8-12)21-3/h4-9,19H,1-3H3 INCHIAUX=LWYJCVVIVLBLID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119483 SCANS=17048 50.826328 2087.0 73.959084 2444.0 82.403992 2268.0 104.026863 13544.0 130.754593 2346.0 130.983658 9473.0 132.02153 53974.0 136.93248 11200.0 158.950897 3813.0 158.979156 4750.0 161.297424 2202.0 164.033295 2371.0 164.927246 12738.0 209.92421 3032.0 209.94426 2668.0 239.070511 3193.0 252.079422 238110.0 280.074249 422025.0 294.892334 2877.0 295.097656 361473.0 300.408112 2741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119484 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119484 SCANS=17049 56.05164 2392.0 62.071629 2816.0 65.002777 3158.0 65.286743 3027.0 66.758003 3299.0 90.102898 2691.0 91.018669 343050.0 104.57077 2409.0 107.013817 4649.0 107.050133 6278.0 119.050148 5064.0 133.028946 2893.0 134.037064 38395.0 135.008484 312636.0 135.044861 2036846.0 151.004471 2915.0 153.018967 395730.0 161.024567 13506.0 191.573425 2714.0 210.215378 9024.0 245.242142 3057.0 253.05101 15623.0 261.428284 2444.0 271.061035 601586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119485 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119485 SCANS=17050 53.039028 3268.0 65.038887 3762.0 68.997337 13708.0 77.294418 2163.0 81.028717 2636.0 81.033798 48135.0 84.959862 2754.0 88.48455 2464.0 89.03878 32411.0 93.033257 2925.0 96.020309 4724.0 107.049149 20222.0 109.027527 2981.0 111.044029 15665.0 117.033386 56436.0 118.679787 2576.0 123.042793 7650.0 128.660583 2269.0 129.069138 2641.0 135.032562 5253.0 135.04393 112131.0 137.023285 609084.0 139.038177 3639.0 145.028214 64984.0 147.043503 3608.0 153.017426 8460.0 153.069489 10943.0 155.03331 9745.0 155.078705 2548.0 163.038864 250435.0 167.298706 2725.0 181.064835 28022.0 185.05954 4242.0 203.070084 3077.0 209.059204 14065.0 227.070023 11644.0 227.642776 2794.0 255.064789 51222.0 258.052155 9094.0 273.075287 524390.0 273.165741 18534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119486 PEPMASS=543.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringenin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119486 SCANS=17051 50.0415 2927.0 55.491852 2473.0 61.77951 2340.0 66.757263 2935.0 73.969498 2841.0 119.05014 5794.0 151.003906 10147.0 244.312469 2506.0 271.061218 17207.0 420.251434 3038.0 445.446045 3020.0 456.520996 2886.0 488.386566 2639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119487 PEPMASS=436.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-Bromo-4,5-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Br)c(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC INCHI=InChI=1S/C21H26BrNO4/c1-23-7-6-13-9-18(24-2)20(26-4)11-15(13)17(23)8-14-10-19(25-3)21(27-5)12-16(14)22/h9-12,17H,6-8H2,1-5H3 INCHIAUX=LGEHGMJWQAKLLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119487 SCANS=17052 52.878201 3392.0 58.065609 7970.0 61.294819 3089.0 65.038872 9125.0 71.987053 3731.0 73.17498 3126.0 73.955963 3751.0 75.711357 3817.0 78.046463 3161.0 79.054298 36788.0 91.054161 54723.0 92.061989 7392.0 93.069893 19200.0 95.049057 6541.0 103.054176 27209.0 104.061981 5708.0 105.069794 29875.0 107.040916 8380.0 107.049057 213197.0 108.056862 7735.0 109.064903 5422.0 115.053658 12638.0 116.061943 14593.0 117.069672 22598.0 119.04863 4141.0 120.056618 5618.0 121.064552 49052.0 122.072449 18283.0 123.080544 6177.0 125.059982 5798.0 125.51606 3836.0 128.061493 21855.0 129.069946 20080.0 131.048813 51439.0 131.072586 6125.0 131.084106 3433.0 133.064667 46785.0 134.072403 5288.0 135.043915 52732.0 135.080902 25754.0 136.052124 26069.0 137.059296 14750.0 139.075073 4645.0 142.949036 6718.0 143.048935 23420.0 144.05719 35830.0 144.080658 7038.0 145.064636 172286.0 146.072174 38716.0 147.080078 14537.0 148.050919 8557.0 149.059723 95738.0 150.067444 65304.0 150.090927 4586.0 151.075256 725372.0 152.082855 3894.0 157.97406 4832.0 158.072433 202728.0 159.043869 43660.0 159.067276 6330.0 159.080215 32031.0 160.051529 16720.0 160.075317 69305.0 160.088501 7804.0 161.059723 44910.0 161.083176 17508.0 162.06752 5550.0 162.091354 58317.0 163.075226 115620.0 164.083008 183152.0 165.090744 121870.0 165.10556 7172.0 168.964417 33129.0 173.059448 37562.0 174.067383 206728.0 174.091064 159502.0 174.105515 4878.0 175.075272 72610.0 175.098938 226048.0 176.069672 14143.0 176.085037 36824.0 176.106812 27097.0 177.077286 18947.0 177.092941 40329.0 178.085663 50510.0 183.951309 21077.0 184.959564 150160.0 185.967163 20473.0 188.066925 4972.0 188.083221 20985.0 188.105988 7684.0 189.091049 159770.0 189.113266 7745.0 190.085815 213478.0 191.093536 108771.0 192.101715 86251.0 192.119949 7176.0 193.110214 29861.0 195.081802 8511.0 196.088287 4330.0 198.974319 4170.0 203.087601 4397.0 204.101776 47551.0 205.109711 20756.0 206.117355 1145507.0 207.080246 22927.0 207.124481 5061.0 208.08786 19261.0 209.095444 9106.0 209.688828 8275.0 210.064941 4173.0 212.954178 57611.0 213.962112 98433.0 219.079483 20056.0 220.087814 16359.0 221.096252 25794.0 222.103668 6461.0 223.075287 5266.0 223.112701 7654.0 224.082977 24829.0 225.090652 35483.0 226.096527 4428.0 227.977707 95767.0 228.985565 2088669.0 233.09668 6765.0 234.103043 8249.0 234.167297 4115.0 235.07515 17799.0 235.112198 4714.0 236.082413 37289.0 237.090714 65117.0 238.098373 19168.0 239.106369 69768.0 240.114426 39305.0 241.08577 8265.0 243.00087 76061.0 245.000702 4647.0 247.074722 15141.0 248.083176 27431.0 249.055359 3438.0 249.060791 4163.0 249.089981 45639.0 250.098206 21770.0 251.106232 97442.0 252.082687 8718.0 252.113953 146280.0 253.08548 50543.0 253.121414 15763.0 254.093063 16313.0 255.101044 27859.0 256.108337 24655.0 262.09787 6999.0 263.104767 28385.0 264.081757 13375.0 264.113861 152092.0 265.085083 55238.0 265.12085 16373.0 266.09433 8288.0 266.127167 5841.0 267.101044 118398.0 268.108887 134388.0 269.08255 5014.0 269.116516 18428.0 271.132629 62627.0 278.09317 8442.0 279.100433 80855.0 280.108887 142327.0 281.0802 26820.0 281.116516 35699.0 282.090363 12607.0 282.124359 67480.0 283.132141 672820.0 284.104828 27406.0 285.111969 17532.0 293.116852 7725.0 294.124603 45110.0 295.096161 31462.0 295.131927 235631.0 296.103363 50253.0 297.110992 7536.0 297.1474 15337.0 298.119415 40502.0 299.127197 178903.0 300.135559 6622.0 310.119263 9062.0 311.126892 454251.0 313.143066 157690.0 314.150543 134445.0 325.142548 81313.0 326.150177 181797.0 328.165375 26240.0 340.160706 5436.0 342.168335 5474.0 356.183655 38278.0 357.19223 103913.0 359.028442 22116.0 364.12677 4033.0 374.052521 7809.0 375.021423 18077.0 379.051086 4940.0 390.044647 16491.0 393.068146 78401.0 405.068848 309531.0 407.08429 7047.0 421.090363 6471.0 436.110992 3692782.0 452.72644 5203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119488 PEPMASS=376.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H18FNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=WSMUAKDGOFXEQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119488 SCANS=17053 55.015869 2812.0 55.018291 41597.0 57.03373 14862.0 67.018089 27755.0 68.997398 11792.0 69.033577 3891.0 83.007523 3456.0 83.012878 68124.0 85.028473 45223.0 95.012543 16842.0 96.020607 4818.0 96.027313 2939.0 97.028091 5950.0 101.023247 67596.0 103.053932 16099.0 104.269363 3502.0 109.044701 356487.0 113.022942 25805.0 121.044388 25808.0 123.023933 106663.0 123.059387 10161.0 124.014679 3947.0 125.022957 13817.0 129.007675 3736.0 133.044586 54685.0 135.06102 5504.0 137.039505 162624.0 143.033417 3662.0 145.064316 3881.0 146.052399 19388.0 147.024155 4368.0 147.060226 263952.0 148.055298 13003.0 149.039597 165152.0 151.055145 18676.0 155.060837 4636.0 157.044327 3399.0 158.039581 3541.0 159.05986 26295.0 160.055069 7252.0 161.039383 100522.0 163.054565 11275.0 164.050232 15483.0 165.034195 33124.0 167.034042 3179.0 171.059662 12643.0 173.039383 14669.0 174.033524 5153.0 174.071106 3992.0 175.01973 25124.0 175.055176 430042.0 176.063629 3384.0 177.035065 5481.0 178.064606 4657.0 183.043625 11865.0 185.039368 16495.0 185.062225 3197.0 186.048645 6595.0 186.07019 4932.0 187.018951 18442.0 187.05603 21208.0 188.049988 16204.0 189.03537 10157.0 189.071686 3617.0 191.049545 21163.0 192.027863 4659.0 193.030991 6501.0 193.065826 14338.0 198.07135 3882.0 199.055679 12204.0 201.033951 7341.0 202.041977 20970.0 202.063171 4721.0 203.049973 320667.0 204.057983 57757.0 205.064865 5493.0 213.033951 29419.0 214.029556 11805.0 214.065857 13264.0 215.050018 13641.0 217.028015 3452.0 217.065857 18782.0 219.044647 12075.0 220.023758 22975.0 220.052551 16191.0 221.06041 121514.0 224.049927 4768.0 230.058807 4527.0 231.044586 74145.0 232.054443 32792.0 233.060944 6928.0 235.039261 6277.0 238.033844 40850.0 241.05423 3963.0 242.060394 12708.0 243.043701 5512.0 244.076691 6052.0 245.060333 158599.0 247.039413 13370.0 248.038284 4127.0 248.072662 6653.0 249.055222 951788.0 250.063004 320977.0 258.055511 5831.0 261.055634 30703.0 269.047882 31835.0 270.05542 68624.0 271.040131 5132.0 272.072113 7100.0 273.054688 61269.0 286.050354 82272.0 287.058289 28221.0 288.066315 30860.0 289.050018 244432.0 290.081543 107156.0 291.064087 3543.0 297.042847 17216.0 298.050446 18517.0 314.046631 6022.0 315.053375 35054.0 316.060699 713290.0 317.045044 17535.0 331.096863 54957.0 333.063141 35426.0 334.071289 330841.0 345.631561 3061.0 376.118256 909475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119489 PEPMASS=374.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H18FNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=WSMUAKDGOFXEQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119489 SCANS=17054 57.034142 3513.0 62.03067 2920.0 64.868179 2758.0 65.00824 2681.0 65.998123 2877818.0 68.838982 2878.0 78.918587 2967.0 83.013344 18943.0 84.008652 17558.0 85.029053 12480.0 92.379257 3256.0 99.00885 6131.0 126.055794 2090644.0 136.213928 3188.0 141.006531 4863.0 141.019012 149331.0 160.056442 18758.0 186.036011 12909.0 199.481766 2720.0 208.85556 11472.0 214.031494 3333.0 231.0345 5828.0 246.09285 16705.0 247.040543 5215.0 314.045563 24185.0 357.173615 2958.0 363.818695 2788.0 374.102814 3503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119490 PEPMASS=393.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H18FNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=WSMUAKDGOFXEQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119490 SCANS=17055 56.96524 50240.0 58.960781 2989.0 66.739822 2671.0 81.033707 213854.0 81.682968 2851.0 82.036858 16631.0 92.042938 2985.0 104.27803 3235.0 109.044228 4990.0 123.023743 13333.0 131.121841 3018.0 133.545731 2531.0 149.039261 3742.0 149.408737 2950.0 175.055695 5064.0 196.779099 2719.0 203.049698 6054.0 249.054764 45363.0 250.063187 43361.0 254.080414 85522.0 255.083694 20572.0 277.050385 11877.0 305.045746 3694.0 307.026184 3781.0 319.999756 11046.0 321.005096 3153.0 323.019104 4693.0 323.056946 20959.0 325.037109 26505.0 338.01004 12334.0 343.049683 5082.0 346.038361 5015.0 351.051392 4296.0 352.114807 1845897.0 364.049988 3651.0 365.102325 52455.0 370.124603 17309.0 390.030365 4927.0 393.095245 9919.0 393.141327 52778.0 393.22876 3194.0 432.076111 12580.0 450.087463 10916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119491 PEPMASS=420.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1 INCHI=InChI=1S/C19H18FNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=WSMUAKDGOFXEQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119491 SCANS=17056 55.15844 2437.0 65.998077 136642.0 66.740662 2689.0 80.235474 2261.0 82.394203 2374.0 104.284943 2931.0 108.820084 2218.0 113.926292 2711.0 118.647217 2800.0 126.05571 101968.0 126.065536 4468.0 136.205795 3132.0 141.019394 5559.0 209.704559 4444.0 250.087646 9260.0 322.109161 9834.0 420.007141 8741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119492 PEPMASS=442.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-[2-(2-phenylphenoxy)ethyl]propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1ccccc1-c1ccccc1 INCHI=InChI=1S/C27H27N3O3/c1-19(31)30-25(17-21-18-29-24-13-7-5-11-22(21)24)27(32)28-15-16-33-26-14-8-6-12-23(26)20-9-3-2-4-10-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,32)(H,30,31) INCHIAUX=IAQQPKKCHJCVJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119492 SCANS=17057 58.379639 2658.0 73.959534 2839.0 90.976921 3087.0 101.070923 11612.0 106.169243 2858.0 113.070633 6104.0 115.053703 6762.0 117.056999 4632.0 118.064842 9955.0 130.064896 84938.0 132.080612 206267.0 132.091995 6542.0 139.73201 2935.0 142.064926 28889.0 143.082672 3918.0 144.080521 14354.0 146.059601 16543.0 156.080688 4095.0 158.059753 4127.0 158.083542 14623.0 159.091507 780580.0 160.075714 38777.0 164.837646 2690.0 169.075821 98741.0 170.05986 131742.0 170.07605 5424.0 183.091278 33989.0 184.075394 11296.0 187.086609 77163.0 188.071213 10699.0 201.101883 170657.0 211.085968 12175.0 212.90152 3606.0 214.12236 1105575.0 229.096832 120205.0 307.697754 2709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119493 PEPMASS=464.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-[2-(2-phenylphenoxy)ethyl]propanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1ccccc1-c1ccccc1 INCHI=InChI=1S/C27H27N3O3/c1-19(31)30-25(17-21-18-29-24-13-7-5-11-22(21)24)27(32)28-15-16-33-26-14-8-6-12-23(26)20-9-3-2-4-10-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,32)(H,30,31) INCHIAUX=IAQQPKKCHJCVJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119493 SCANS=17058 52.05262 2835.0 56.3074 2689.0 68.608521 2966.0 101.070518 5306.0 130.06543 6294.0 168.863815 2645.0 185.428482 2749.0 223.084213 5336.0 252.109634 6105.0 446.180756 6822.0 464.193573 3557048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119494 PEPMASS=486.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-[2-(2-phenylphenoxy)ethyl]propanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1ccccc1-c1ccccc1 INCHI=InChI=1S/C27H27N3O3/c1-19(31)30-25(17-21-18-29-24-13-7-5-11-22(21)24)27(32)28-15-16-33-26-14-8-6-12-23(26)20-9-3-2-4-10-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,32)(H,30,31) INCHIAUX=IAQQPKKCHJCVJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119494 SCANS=17059 51.604019 2725.0 53.46851 2775.0 59.989941 2761.0 73.69265 2410.0 78.647957 2494.0 81.596169 2639.0 82.423447 2910.0 86.493736 2707.0 96.032707 6241.0 99.056252 11624.0 101.015457 2784.0 111.056358 24946.0 111.214523 2882.0 134.574722 2868.0 136.246658 2852.0 141.067276 19697.0 150.56636 2979.0 169.065903 1558571.0 185.445068 2646.0 197.818253 2700.0 203.454712 3275.0 208.701813 14987.0 219.168701 2753.0 244.459091 2930.0 267.455933 2857.0 270.124847 130977.0 330.887512 2634.0 440.197693 269577.0 490.971039 3448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119495 PEPMASS=440.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-[2-(2-phenylphenoxy)ethyl]propanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1ccccc1-c1ccccc1 INCHI=InChI=1S/C27H27N3O3/c1-19(31)30-25(17-21-18-29-24-13-7-5-11-22(21)24)27(32)28-15-16-33-26-14-8-6-12-23(26)20-9-3-2-4-10-20/h2-14,18,25,29H,15-17H2,1H3,(H,28,32)(H,30,31) INCHIAUX=IAQQPKKCHJCVJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119495 SCANS=17060 58.029209 7312.0 73.974388 3125.0 84.045013 17398.0 93.034401 13382.0 96.032448 36248.0 98.024307 3286.0 99.056297 75243.0 111.048363 6204.0 111.056229 91106.0 141.066818 137553.0 148.151749 3323.0 168.491135 3498.0 168.9151 7646.0 169.065781 7923895.0 169.224136 6809.0 170.071121 4090.0 235.92569 16453.0 257.427612 3659.0 270.124786 567057.0 304.915192 3578.0 440.197815 270497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119496 PEPMASS=380.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c25-17(20-10-9-16-21-14-7-3-4-8-15(14)22-16)11-27-19-23-13-6-2-1-5-12(13)18(26)24-19/h1-8H,9-11H2,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=SDVKWLHBCPEBEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119496 SCANS=17061 59.77198 2799.0 65.038673 3488.0 69.162048 2894.0 88.952713 3374.0 92.0495 47324.0 104.049217 21568.0 104.278717 3007.0 105.033546 13197.0 120.044144 15451.0 131.060547 5658.0 132.044342 1918137.0 133.075897 1373829.0 144.067566 4919.0 145.075928 1882475.0 146.083969 18400.0 147.055466 24365.0 150.05481 474665.0 151.438538 3154.0 157.075562 5703.0 159.055099 7843.0 160.087021 5655.0 162.001068 16134.0 162.102402 2188988.0 172.086746 36341.0 173.070389 19061.0 174.102585 7821.0 188.066757 8681.0 188.081482 383815.0 191.027054 538526.0 202.097168 256855.0 219.021927 729563.0 230.037445 46460.0 234.06929 57815.0 236.04866 15211.0 286.44339 3387.0 306.132477 4792.0 362.106079 159385.0 380.116669 961240.0 383.757416 3093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119497 PEPMASS=190.562 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c25-17(20-10-9-16-21-14-7-3-4-8-15(14)22-16)11-27-19-23-13-6-2-1-5-12(13)18(26)24-19/h1-8H,9-11H2,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=SDVKWLHBCPEBEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119497 SCANS=17062 51.153351 2401.0 65.038963 5552.0 66.740143 2879.0 72.937424 18734.0 81.033447 3454.0 86.250031 2502.0 90.033852 54116.0 90.947388 3716.0 92.049507 68794.0 92.088821 2382.0 104.049179 30343.0 105.033531 17192.0 105.555367 3139.0 105.962502 3230.0 106.053482 2778.0 113.963623 37544.0 117.044708 51073.0 118.652199 2704.0 119.036873 15214.0 119.060638 4613.0 120.044281 311075.0 121.047592 4748.0 122.968887 12285.0 130.029449 5305.0 130.966187 4793.0 131.059692 19720.0 131.974396 22749.0 132.044342 1152313.0 132.067932 228185.0 133.049469 42371.0 133.075928 1017977.0 134.079575 36346.0 135.055023 2705.0 136.462723 2873.0 137.046692 22024.0 141.958832 5250.0 143.060272 31605.0 144.05484 4138.0 144.05867 4623.0 144.068069 241744.0 145.039749 199274.0 145.075912 955702.0 145.467545 14757.0 146.023636 11269.0 146.043854 3991.0 146.07933 46297.0 147.055618 24966.0 147.970627 4162.0 148.976944 6193.0 149.956406 3388.0 150.054825 309883.0 151.058014 11444.0 158.046494 27887.0 158.961578 10472.0 159.969116 5605.0 160.087143 38470.0 162.000778 44860.0 162.102386 777507.0 163.049881 69173.0 163.106491 40002.0 172.087006 4593.0 178.019348 141443.0 178.033737 5029.0 179.027008 93650.0 179.044724 2991.0 181.275925 3375.0 181.554611 2988.0 187.049698 3388.0 188.082535 3772.0 190.018906 6559.0 190.562302 147894.0 191.027023 295779.0 191.063477 15984.0 192.032562 17916.0 193.491928 2844.0 219.021927 622681.0 220.025452 38642.0 233.458084 2785.0 236.084503 38084.0 346.682343 2534.0 347.740875 3174.0 379.943024 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119498 PEPMASS=378.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-benzimidazol-2-ylethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C19H17N5O2S/c25-17(20-10-9-16-21-14-7-3-4-8-15(14)22-16)11-27-19-23-13-6-2-1-5-12(13)18(26)24-19/h1-8H,9-11H2,(H,20,25)(H,21,22)(H,23,24,26) INCHIAUX=SDVKWLHBCPEBEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119498 SCANS=17063 57.975208 89555.0 57.978401 4562.0 69.265282 3017.0 70.83165 2923.0 74.54528 2665.0 82.483849 3064.0 104.287773 4149.0 117.045799 261869.0 131.061371 125608.0 142.040817 60552.0 143.061356 124515.0 145.040726 220266.0 160.051666 3906693.0 160.086746 277843.0 161.035736 56519.0 163.051422 28266.0 172.051376 13093.0 176.005447 26011.0 177.012756 152902.0 189.012985 91929.0 190.038589 25342.0 191.028519 180281.0 200.046661 19630.0 212.062958 3244.0 217.007935 91926.0 234.033646 14832.0 304.120422 1761548.0 344.114136 5220.0 364.731964 3577.0 378.102936 594852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119499 PEPMASS=426.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1C(F)(F)F INCHI=InChI=1S/C20H18F3NO6/c1-9(2)28-19(27)15-14(11-5-3-4-6-12(11)20(21,22)23)17-16(30-18(15)24)13(26)7-10(8-25)29-17/h3-7,9,14,25H,8,24H2,1-2H3 INCHIAUX=JRTIAKFTPBQKSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119499 SCANS=17064 55.018299 70762.0 57.03376 3634.0 65.82589 3073.0 67.018219 75426.0 68.025703 13351.0 68.997177 4113.0 82.401527 3159.0 83.007584 4708.0 83.012932 104960.0 92.381157 4063.0 95.012497 13746.0 101.022987 21353.0 111.007248 4965.0 113.023354 5610.0 115.053581 14371.0 117.226578 3196.0 124.015503 25470.0 125.022293 5960.0 128.061615 7331.0 129.033173 3265.0 131.049057 3199.0 133.04425 12613.0 137.039307 21989.0 139.035278 225586.0 141.070053 4843.0 143.048462 7078.0 147.05986 24306.0 149.039139 6485.0 151.035263 4511.0 155.049179 36744.0 156.056549 4087.0 157.028091 21365.0 157.043076 3177.0 158.039001 20538.0 159.04129 87523.0 159.060059 19888.0 161.039474 8011.0 165.050873 3763.0 166.064743 6522.0 167.030273 62876.0 167.04631 6504.0 168.043335 4780.0 169.064606 5029.0 171.042862 21872.0 171.059799 17084.0 173.020844 13091.0 173.039001 16389.0 175.038055 13192.0 175.055222 32542.0 176.030075 5687.0 177.033768 5899.0 177.050797 97339.0 178.042282 44926.0 178.064911 7150.0 179.029251 6219.0 180.061859 4663.0 181.027969 7059.0 183.043381 89882.0 183.060394 6985.0 184.052002 133024.0 185.040665 5800.0 185.059586 6566.0 186.032196 3794.0 187.055649 3986.0 188.050201 4115.0 189.033676 4379.0 189.050735 4611.0 190.045074 14591.0 191.029221 3740.0 192.02858 12902.0 193.046707 6711.0 194.059402 4613.0 195.025253 56071.0 195.043533 6511.0 196.036621 3496.0 196.055481 7908.0 196.075607 3775.0 197.057114 87649.0 198.034012 17008.0 198.070831 7664.0 198.969193 3251.0 199.03656 7656.0 199.05513 4773.0 200.05043 6676.0 201.034607 6877.0 201.053925 6139.0 202.042633 6766.0 203.049683 58064.0 204.021729 15053.0 205.045731 126816.0 206.05928 23002.0 208.037048 13448.0 208.055984 7719.0 209.057556 7025.0 210.05217 4041.0 211.039017 26570.0 213.054581 37470.0 214.044128 3451.0 215.031204 12486.0 215.052246 4249.0 218.041077 4161.0 222.054657 33763.0 223.036453 5363.0 223.059708 3554.0 224.050018 19797.0 225.014221 10246.0 225.052155 121944.0 227.050751 11995.0 229.028778 33103.0 229.051331 4929.0 230.057175 568035.0 231.045334 36007.0 233.04039 122064.0 234.052032 23196.0 235.036575 31014.0 236.044739 3273.0 239.030472 4499.0 240.065857 6563.0 241.049698 4598.0 242.038742 6363.0 243.026047 18222.0 245.041977 5681.0 246.017349 5853.0 250.049072 22204.0 251.051834 116413.0 252.041122 16730.0 252.068283 8600.0 253.047028 140730.0 254.056427 19340.0 255.043961 5110.0 256.022858 5166.0 258.051758 3877.0 259.039581 133413.0 260.047485 257583.0 261.035461 4559.0 264.026855 4590.0 266.023621 56874.0 267.029236 5932.0 267.062378 5218.0 268.061127 212339.0 271.056976 7189.0 275.05069 5063.0 277.049957 6788.0 278.059082 12770.0 279.051666 5446.0 280.056488 22374.0 281.041138 21360.0 282.051422 7482.0 283.050049 3493.0 286.03302 3861.0 288.047485 7414.0 292.023804 4630.0 292.059143 7156.0 294.01886 13892.0 295.057648 50181.0 296.055115 99159.0 297.042236 20444.0 298.07135 7309.0 299.052063 343918.0 299.996185 4520.0 300.06189 44124.0 306.038452 19289.0 309.037079 4143.0 317.050232 4701.0 320.049988 11408.0 321.034973 3535.0 322.069397 7573.0 323.050201 5592.0 326.046539 4782.0 336.04715 158424.0 337.05365 23237.0 339.046631 40278.0 340.028168 4761.0 340.07843 143275.0 344.056335 16143.0 346.050934 6970.0 364.060272 14281.0 365.050415 58626.0 366.057709 871442.0 367.042755 18471.0 383.060669 223948.0 384.068115 308339.0 426.115051 1117906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119500 PEPMASS=448.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1C(F)(F)F INCHI=InChI=1S/C20H18F3NO6/c1-9(2)28-19(27)15-14(11-5-3-4-6-12(11)20(21,22)23)17-16(30-18(15)24)13(26)7-10(8-25)29-17/h3-7,9,14,25H,8,24H2,1-2H3 INCHIAUX=JRTIAKFTPBQKSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119500 SCANS=17065 53.127762 2087.0 78.430054 2357.0 96.473396 2461.0 100.902603 2518.0 117.069633 3588.0 132.080353 4856.0 151.541061 2381.0 175.183319 2770.0 256.316437 2307.0 321.033569 5824.0 388.039215 122410.0 406.050323 11753.0 407.034912 5941.0 448.097107 206006.0 466.104675 4550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119501 PEPMASS=424.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-[2-(trifluoromethyl)phenyl]-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1C(F)(F)F INCHI=InChI=1S/C20H18F3NO6/c1-9(2)28-19(27)15-14(11-5-3-4-6-12(11)20(21,22)23)17-16(30-18(15)24)13(26)7-10(8-25)29-17/h3-7,9,14,25H,8,24H2,1-2H3 INCHIAUX=JRTIAKFTPBQKSU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119501 SCANS=17066 51.54092 2320.0 65.998192 289697.0 72.295677 2374.0 84.990608 3963.0 86.097473 2336.0 92.63253 2391.0 126.055977 285896.0 136.233444 2878.0 141.019424 21105.0 315.55307 2556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119502 PEPMASS=657.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119502 SCANS=17067 50.015751 5772.0 52.20874 5068.0 53.039169 29423.0 55.01844 6756.0 61.02895 65299.0 67.018257 11905.0 68.997559 37503.0 69.033691 9221.0 71.049522 39053.0 73.950623 6781.0 74.310387 5755.0 79.054413 23359.0 81.033798 1968979.0 82.396477 5542.0 83.012733 9174.0 85.028671 41396.0 90.046303 6483.0 91.054817 6605.0 92.376534 7298.0 95.049011 9548.0 97.028511 1201679.0 99.044197 94549.0 103.0541 36583.0 104.285431 5413.0 105.070168 44270.0 107.049263 102268.0 108.734543 7874.0 109.028473 8030435.0 111.007248 23477.0 118.041412 250437.0 118.655403 8092.0 119.049019 13768.0 121.028252 46986.0 123.044022 699033.0 124.015709 148240.0 127.039009 3090381.0 131.049316 14121.0 133.064789 149024.0 135.044281 30270.0 139.039062 370751.0 145.04921 9798.0 145.064499 30190.0 146.072937 7870.0 147.043442 24260.0 149.023315 721225.0 151.038589 23794.0 152.010483 495173.0 153.018204 438225.0 153.029449 6929.0 158.036407 100275.0 159.080215 14332.0 161.096008 21733.0 163.038605 51904.0 167.033859 39326.0 168.057587 7716.0 169.04953 2250815.0 170.020935 1237411.0 173.058929 29403.0 179.015594 7433.0 179.033859 234928.0 183.08107 14794.0 185.059509 12072.0 186.06781 25031.0 187.075256 34678.0 192.04187 9406.0 197.059479 135698.0 198.068146 13634.0 199.075638 9242.0 201.054703 72257.0 201.089874 27511.0 211.037201 12814.0 211.059204 258036.0 213.05423 226728.0 214.062973 65089.0 215.069122 25341.0 216.043549 8509.0 225.054001 43330.0 226.062637 25154.0 228.042343 8865.0 229.085907 1325273.0 239.069626 24048.0 241.049591 76175.0 242.057114 793855.0 243.062195 7226.0 252.041809 195532.0 253.049194 985300.0 255.063812 46604.0 257.0802 118697.0 261.075775 10680.0 267.064209 13640.0 269.044006 743640.0 270.051971 2246815.0 271.080597 83463.0 283.060547 9368.0 283.834351 33432.0 284.06723 9481.0 285.075439 26693906.0 286.323639 28558.0 327.085602 596761.0 330.133453 9088.0 331.101532 219056.0 343.074524 29082.0 372.043152 10062.0 387.065613 32801.0 615.171082 24926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119503 PEPMASS=679.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119503 SCANS=17068 53.039108 62132.0 71.049507 8453.0 71.910591 4434.0 81.033791 563851.0 85.028633 23683.0 97.028473 324780.0 99.044319 51544.0 104.290062 5854.0 106.374397 4374.0 109.028473 1249053.0 118.656937 5121.0 123.044083 5087.0 125.020622 6822.0 127.039001 565480.0 139.039444 35468.0 169.049454 266956.0 169.066116 8459.0 191.031693 55773.0 211.060394 54186.0 233.042191 97713.0 241.186234 5372.0 251.052414 464251.0 270.047546 5356.0 285.075531 136320.0 293.0625 458808.0 297.075226 19670.0 306.051086 24127.0 307.057343 186216.0 307.093445 6485.0 311.090973 6290.0 319.095093 21672.0 321.074249 8652.0 323.09079 20258.0 332.065033 5678.0 334.045685 7572.0 335.094727 5952.0 347.09024 35928.0 349.06778 12382812.0 351.087921 19022.0 353.083557 1449693.0 367.078339 57925.0 375.086243 29025.0 390.092957 53627.0 393.098297 18606.0 453.113617 5582.0 466.711975 4895.0 517.110962 19918.0 559.11731 9456.0 577.133179 81826.0 619.141479 405314.0 637.151733 840341.0 664.141113 7146.0 679.162842 8745723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119504 PEPMASS=679.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119504 SCANS=17069 53.038872 21972.0 75.629822 3515.0 81.029022 7319.0 81.033768 154492.0 84.338516 3497.0 85.388573 4076.0 90.758591 3397.0 92.364723 4460.0 97.028526 76010.0 99.043747 15741.0 109.028374 368277.0 127.038979 170764.0 136.197495 4693.0 139.039139 6051.0 163.204773 3496.0 169.049438 70703.0 191.031036 20411.0 208.941803 8275.0 211.060455 9206.0 233.041351 31890.0 251.052124 146433.0 285.075836 38270.0 293.062347 124294.0 307.05661 64725.0 319.095001 6572.0 347.088135 15663.0 349.06781 3615144.0 353.083618 425768.0 367.078278 7572.0 375.087311 5661.0 390.09433 23603.0 577.129517 21476.0 619.141541 113921.0 637.152405 221738.0 679.16272 2721243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119505 PEPMASS=657.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119505 SCANS=17070 50.015678 6245.0 53.039169 27897.0 61.028801 44807.0 67.018272 9914.0 68.944351 4834.0 68.997452 33764.0 69.033699 6136.0 71.049553 20196.0 73.952927 5707.0 79.054741 8277.0 81.033699 1436222.0 82.398354 6450.0 83.012901 9584.0 85.028587 22445.0 91.054718 5497.0 97.028374 856522.0 99.044098 49574.0 103.054153 23745.0 105.069763 34934.0 107.049019 79294.0 109.028351 5841586.0 111.007393 11678.0 117.416702 5751.0 118.041237 187611.0 119.049088 13479.0 121.028236 27474.0 123.043877 481885.0 124.015221 98326.0 124.02433 6241.0 127.038849 2033514.0 131.049149 11767.0 133.064316 90365.0 135.043869 12552.0 139.038895 291733.0 145.064041 9025.0 147.043503 9441.0 149.023178 500266.0 151.039581 10377.0 152.010223 505007.0 153.018036 305600.0 158.03627 63619.0 159.043228 7142.0 159.07991 9309.0 161.095886 9646.0 163.038757 32150.0 167.034241 13038.0 169.049347 1794777.0 170.020798 733576.0 170.033051 15739.0 173.058243 10909.0 179.033875 179268.0 183.079773 9491.0 185.059525 9110.0 185.37204 5516.0 186.068069 20743.0 187.075439 12835.0 192.041855 11247.0 196.050888 6131.0 197.059006 72005.0 198.068314 6717.0 199.075882 10718.0 200.047043 6883.0 201.05426 51799.0 201.087585 14451.0 211.03804 8366.0 211.059006 194611.0 211.078506 9258.0 213.054214 155124.0 214.06218 42551.0 215.069595 11662.0 225.05394 25738.0 226.062592 5756.0 228.04213 6550.0 229.08577 933062.0 239.071442 10375.0 241.049301 47297.0 242.056808 576145.0 252.041763 117801.0 253.049011 736921.0 255.064651 30859.0 257.080231 129384.0 261.076721 6408.0 267.064667 9150.0 269.043671 489700.0 270.051727 1591331.0 271.08017 71137.0 283.801849 6501.0 283.835907 23870.0 284.067352 8799.0 285.075226 20121720.0 286.323669 18665.0 327.085297 459515.0 330.137817 9314.0 331.101166 182226.0 343.074646 23077.0 387.062988 27349.0 615.161072 11860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119506 PEPMASS=701.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119506 SCANS=17071 54.644699 3033.0 82.399223 2848.0 92.376663 3336.0 92.734642 2851.0 120.250343 3129.0 136.212631 3291.0 157.970795 3334.0 166.877365 2734.0 173.831818 2790.0 178.136459 4167.0 254.177521 3080.0 268.036865 3841.0 283.062225 18890.0 689.262329 3492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119507 PEPMASS=701.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119507 SCANS=17072 59.29171 3708.0 63.794769 2963.0 67.352081 3210.0 84.882637 2651.0 88.236771 3022.0 92.374733 4218.0 104.281227 3553.0 112.985283 3283.0 241.157532 3259.0 266.560883 2899.0 348.774017 3559.0 667.631653 3018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119508 PEPMASS=691.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1 INCHI=InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3 INCHIAUX=RFTHIXXAUSTEOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119508 SCANS=17073 65.126083 3105.0 84.54351 3248.0 88.200752 3099.0 118.660927 3605.0 141.557068 2644.0 169.102951 3068.0 331.663696 3445.0 426.846069 2894.0 650.661194 3088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119509 PEPMASS=375.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3 INCHIAUX=BYLCNWQEOASNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119509 SCANS=17074 53.039108 39814.0 55.018311 279321.0 65.039017 99831.0 68.997353 206053.0 75.044373 82550.0 78.057022 20606.0 79.054703 104814.0 81.033791 40527.0 91.054337 2190335.0 95.012497 19611.0 95.049263 91942.0 105.033386 411689.0 107.049057 2775342.0 111.044006 26312.0 115.054176 72754.0 121.028252 241823.0 121.064453 30913.0 122.035843 36348.0 123.043617 239011.0 127.171272 18131.0 129.070053 25723.0 131.04924 37415.0 135.043991 24086.0 137.023178 687361.0 137.059662 107478.0 138.067108 25700.0 141.069717 45956.0 149.022324 159982.0 151.039368 35095.0 152.061462 216120.0 153.069672 1335637.0 154.077332 38257.0 155.049362 26418.0 155.085876 42736.0 157.06398 26605.0 161.024368 22991.0 163.038773 90858.0 165.05452 380204.0 165.069916 891883.0 166.07724 33540.0 167.085251 179559.0 168.056091 38851.0 169.065109 78498.0 170.072449 82056.0 171.080338 38988.0 177.070175 28898.0 178.078293 95746.0 179.085831 40121.0 180.057251 46259.0 181.06459 3418160.0 182.07251 662771.0 183.080124 356436.0 185.095139 31514.0 191.085861 35335.0 193.064484 482501.0 194.072342 257716.0 195.07991 310934.0 196.051865 95689.0 197.059387 862373.0 198.067596 348150.0 199.035065 24348.0 199.074829 435448.0 202.07695 200895.0 203.085129 165118.0 205.064606 28625.0 205.100937 41245.0 207.079956 121062.0 208.989334 40813.0 209.059479 463237.0 209.095581 36253.0 210.067062 569682.0 210.087875 33341.0 211.0755 372804.0 212.048309 34431.0 213.054764 55570.0 213.090729 1843321.0 215.085144 427909.0 216.09314 108994.0 217.100571 207003.0 218.073212 46615.0 219.080551 161479.0 221.059738 216768.0 222.067383 82306.0 223.038208 79466.0 223.075974 194155.0 224.082352 80134.0 225.054016 253136.0 225.09079 799607.0 225.114822 39730.0 226.060089 128943.0 226.082855 195537.0 227.069794 480274.0 227.08905 160534.0 228.093323 262848.0 229.101349 349676.0 230.072571 35349.0 231.080383 558149.0 232.087387 42437.0 233.095551 275456.0 234.067795 123689.0 237.05426 508388.0 237.091904 28460.0 238.062073 48136.0 238.100494 24852.0 239.086853 744185.0 240.093414 166762.0 241.085037 422750.0 241.103897 241969.0 242.072556 79952.0 243.080475 351113.0 244.087875 1001463.0 245.095657 1246427.0 246.103378 108439.0 247.075089 432033.0 247.108383 46349.0 248.083328 30512.0 249.055023 317208.0 249.085327 39990.0 250.078537 39429.0 251.067245 76466.0 251.088776 78965.0 252.093185 164233.0 253.049591 40625.0 253.082855 86079.0 253.104126 40432.0 255.080795 2534604.0 256.087952 696280.0 257.095642 2396045.0 258.068024 170302.0 258.103699 334157.0 259.075531 176148.0 259.111572 216762.0 260.082947 136812.0 261.05896 49386.0 261.090393 1310855.0 262.062683 84212.0 262.098877 101704.0 263.10556 104612.0 265.048798 337591.0 266.068542 24724.0 267.079071 209405.0 268.087769 650720.0 269.095459 1527206.0 270.068787 26332.0 270.103912 133452.0 271.075073 4054184.0 272.082367 1096426.0 272.111725 37215.0 273.090515 3429268.0 274.061737 170855.0 274.09845 113899.0 275.070007 267472.0 275.106293 888732.0 276.079407 29274.0 276.113068 82744.0 277.121521 163084.0 279.092255 179303.0 281.095734 115507.0 282.067261 39744.0 282.103424 41808.0 283.078156 912950.0 284.082703 1779751.0 285.090546 2934424.0 286.062195 83569.0 286.097565 728916.0 287.070038 535878.0 287.106415 1291881.0 288.077423 163213.0 288.114349 394893.0 289.085266 2730158.0 290.09259 189298.0 291.101776 23685.0 295.07547 25368.0 296.082886 92829.0 297.090363 1205445.0 298.063782 34158.0 298.097046 198317.0 299.070374 2534868.0 299.105957 419208.0 300.077545 1291171.0 300.114319 378960.0 301.085297 4001402.0 302.057587 38684.0 302.093262 243796.0 303.064728 54128.0 303.100464 996052.0 304.109406 325164.0 305.119507 31743.0 311.070801 49410.0 312.077942 49330.0 313.042603 40253.0 313.085114 2112116.0 314.093109 3691491.0 315.064117 240124.0 315.101227 778939.0 316.108795 5214991.0 317.0802 1732607.0 319.132233 3453393.0 325.08493 242429.0 327.064331 729328.0 327.101135 87634.0 328.072021 916802.0 329.079956 539640.0 331.096069 1057691.0 332.103577 5667365.0 341.080048 606327.0 342.088776 91017.0 343.095734 1785833.0 344.06366 220586.0 344.104095 89148.0 345.074402 275707.0 347.127686 399190.0 359.090576 1262702.0 360.098602 834879.0 365.754425 22196.0 373.241821 34195.0 375.122009 53012632.0 377.018311 31880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119510 PEPMASS=373.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3 INCHIAUX=BYLCNWQEOASNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119510 SCANS=17075 63.2939 6822.0 69.877434 6027.0 77.044342 5806.0 82.443497 6534.0 85.564117 11780.0 89.404358 7497.0 104.317459 9385.0 107.602692 6472.0 110.305328 8242.0 146.961197 39542.0 174.955917 10295.0 195.045792 8192.0 197.06218 8812.0 208.053955 29112.0 208.631531 28171.0 215.065475 7040.0 215.087097 47692.0 217.065765 14903.0 217.588928 7889.0 219.081985 26079.0 223.039108 12343.0 224.048416 7042.0 227.087051 26027.0 230.074158 9223.0 231.081726 28813.0 237.056305 11482.0 239.523712 6679.0 241.064972 29794.0 243.081512 966180.0 245.061478 25009.0 247.075073 11923.0 248.047836 28183.0 252.042175 6800.0 254.074341 27068.0 255.083862 10353.0 256.053314 12562.0 257.06073 14103.0 257.094604 13298.0 258.069519 10059.0 259.075897 104468.0 261.055695 128172.0 266.021759 275913.0 269.060425 58507.0 270.068634 186049.0 271.07663 1527221.0 272.048859 47290.0 272.085144 28479.0 273.056 38981.0 273.087738 14823.0 274.062134 64122.0 283.078094 15535.0 284.085785 27960.0 285.056 263254.0 285.092682 179271.0 286.062714 111449.0 287.071503 2317326.0 298.063202 127133.0 299.071838 175365.0 300.043243 18079.0 300.079041 267273.0 301.050293 12265.0 301.086914 159136.0 304.914093 14904.0 311.07254 29981.0 313.056183 80799.0 313.084381 88533.0 313.600739 13681.0 314.059143 161180.0 315.066559 19066656.0 316.50769 9384.0 327.066437 215705.0 328.073242 189002.0 329.082031 2720431.0 330.091522 57399.0 341.081848 333785.0 342.052826 10576.0 343.06134 8095173.0 344.737396 7933.0 346.050995 9695.0 355.060486 194151.0 357.076935 4620059.0 358.084717 1748776.0 371.223297 11872.0 371.268829 6894.0 373.108215 18784032.0 375.010681 13183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119511 PEPMASS=397.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3 INCHIAUX=BYLCNWQEOASNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119511 SCANS=17076 54.555969 2184.0 82.40934 2454.0 83.357628 2133.0 91.375381 2359.0 128.675278 2291.0 129.903152 2525.0 185.421097 3091.0 198.352631 2736.0 397.104187 855476.0 415.115448 17478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119512 PEPMASS=747.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3 INCHIAUX=BYLCNWQEOASNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119512 SCANS=17077 65.413437 2901.0 67.428497 2926.0 69.742363 2840.0 75.224907 2831.0 128.55835 3114.0 138.237503 3030.0 243.082199 5691.0 271.07666 13672.0 287.072815 14064.0 315.02533 5467.0 315.066559 178613.0 329.081726 31706.0 343.061249 146097.0 357.076721 55053.0 358.085358 18028.0 373.10849 309961.0 409.281647 3497.0 608.413208 3237.0 670.919739 3656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119513 PEPMASS=373.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-Dimethoxyphenyl)-7-hydroxy-4-phenylcoumarin CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3 INCHIAUX=BYLCNWQEOASNRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119513 SCANS=17078 54.983261 2553.0 58.53022 2853.0 59.042068 2173.0 60.680981 2240.0 73.949242 2343.0 79.358887 2263.0 79.957123 18641.0 81.783539 2283.0 92.374168 2521.0 118.966217 4383.0 121.896759 2417.0 146.961548 72445.0 163.446381 2710.0 174.95636 53816.0 210.138367 5037.0 243.081863 3376.0 264.848358 2255.0 266.022125 3089.0 271.077209 9822.0 287.071686 18193.0 304.91452 48712.0 305.179321 29035.0 315.066833 240740.0 327.069611 2357.0 329.082642 42953.0 341.084869 4200.0 343.061432 204148.0 357.02887 4072.0 357.077362 80126.0 358.085236 31038.0 373.108398 327222.0 388.695221 2397.0 439.00946 2540.0 615.583923 2727.0 661.615601 2464.0 710.369446 2866.0 738.900818 2718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119514 PEPMASS=368.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxyquinazolin-2-ylthio)-1-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin -4-yl))ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)N(C(=O)CSc1nc(O)c3ccccc3n1)CCO2 INCHI=InChI=1S/C19H17N3O3S/c1-12-6-7-16-15(10-12)22(8-9-25-16)17(23)11-26-19-20-14-5-3-2-4-13(14)18(24)21-19/h2-7,10H,8-9,11H2,1H3,(H,20,21,24) INCHIAUX=FXMQMKLMUBWARF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119514 SCANS=17079 51.783581 2738.0 53.039108 5520.0 54.398251 3024.0 60.06567 2882.0 71.342712 2726.0 71.590874 2441.0 73.90107 2810.0 91.054413 14799.0 91.355263 3055.0 92.369492 3396.0 94.064934 3271.0 104.0495 19311.0 104.279541 3240.0 105.033524 6269.0 105.069809 11341.0 106.065773 4219.0 107.049637 11281.0 117.057167 4409.0 117.070099 3423.0 120.081017 4871.0 121.064461 4579.0 122.060043 19082.0 132.044373 1785522.0 132.080673 102862.0 134.059738 5388.0 134.096359 13368.0 135.068451 3906.0 144.080566 3838.0 146.059799 3415.0 147.06723 40264.0 148.076569 4167.0 150.054916 415008.0 150.091217 324865.0 150.128006 13896.0 160.075745 5257.0 162.001343 20252.0 162.090805 42065.0 175.062714 49725.0 190.086533 6747.0 191.027115 329439.0 204.691864 3097.0 219.022079 1562152.0 291.108795 3060.0 368.106018 18702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119515 PEPMASS=366.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxyquinazolin-2-ylthio)-1-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin -4-yl))ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)N(C(=O)CSc1nc(O)c3ccccc3n1)CCO2 INCHI=InChI=1S/C19H17N3O3S/c1-12-6-7-16-15(10-12)22(8-9-25-16)17(23)11-26-19-20-14-5-3-2-4-13(14)18(24)21-19/h2-7,10H,8-9,11H2,1H3,(H,20,21,24) INCHIAUX=FXMQMKLMUBWARF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119515 SCANS=17080 53.643421 2581.0 54.787708 2299.0 55.754608 2675.0 57.257702 2329.0 57.975269 69337.0 82.934738 2393.0 87.925133 9799.0 91.267021 2624.0 95.93911 2383.0 102.034821 15547.0 103.920197 13688.0 104.927269 3058.0 107.050247 4675.0 111.808937 2357.0 113.830467 2541.0 122.06041 6038.0 122.102524 2357.0 132.045746 38845.0 136.209045 3074.0 145.040787 290876.0 146.060669 14182.0 148.040207 3094.0 148.076859 119189.0 160.050919 17783.0 161.035721 4589.0 174.95607 3727.0 177.013214 11842.0 189.012848 488770.0 190.020538 55256.0 190.038361 4250.0 191.027573 10369.0 208.651932 3122.0 211.479156 2919.0 217.007736 927553.0 229.913147 3762.0 292.145477 11609.0 366.090179 68953.0 366.131287 6468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119516 PEPMASS=390.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxyquinazolin-2-ylthio)-1-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin -4-yl))ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)N(C(=O)CSc1nc(O)c3ccccc3n1)CCO2 INCHI=InChI=1S/C19H17N3O3S/c1-12-6-7-16-15(10-12)22(8-9-25-16)17(23)11-26-19-20-14-5-3-2-4-13(14)18(24)21-19/h2-7,10H,8-9,11H2,1H3,(H,20,21,24) INCHIAUX=FXMQMKLMUBWARF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119516 SCANS=17081 50.796452 3023.0 70.697731 2556.0 71.547897 2873.0 81.468941 2974.0 95.85334 3190.0 104.276154 3006.0 113.052994 3032.0 130.439362 3022.0 132.044022 5230.0 132.396484 2864.0 185.912598 2928.0 213.009033 44144.0 219.022675 3253.0 241.003906 275609.0 249.749054 2779.0 282.031769 3983.0 390.087738 3523724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119517 PEPMASS=135.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylpurine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=SYMHUEFSSMBHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119517 SCANS=17082 51.298908 23825.0 64.018608 47339.0 66.034416 51652.0 67.029518 2156728.0 81.045036 470584.0 91.029266 130174.0 94.040123 2448804.0 104.283524 22518.0 108.055641 4198041.0 111.055069 23213.0 112.050346 83672.0 118.039963 2576561.0 134.059265 81396.0 134.662109 33311.0 135.066544 99799176.0 135.473251 28620.0 136.050446 834384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119518 PEPMASS=133.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Methylpurine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=SYMHUEFSSMBHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119518 SCANS=17083 50.470871 2533.0 65.014153 216777.0 66.009453 32611.0 68.024986 22957.0 68.408958 2930.0 79.030006 5404.0 91.030098 4301.0 92.025391 544100.0 106.04126 93720.0 107.012337 7328.0 115.920609 59433.0 117.020683 70754.0 118.66349 6724.0 132.043961 31872.0 132.652191 6586.0 132.867737 5155.0 132.945602 24144.0 133.052094 12565798.0 133.165451 10618.0 133.453583 5785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119519 PEPMASS=157.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methylpurine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncnc2[nH]cnc12 INCHI=InChI=1S/C6H6N4/c1-4-5-6(9-2-7-4)10-3-8-5/h2-3H,1H3,(H,7,8,9,10) INCHIAUX=SYMHUEFSSMBHJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119519 SCANS=17084 53.939579 65082.0 54.419689 2061.0 60.081379 1835.0 63.92749 2176.0 68.281036 2071.0 68.963181 2088.0 69.934196 3189.0 70.94223 21665.0 74.937897 27445.0 79.021843 2547.0 86.973213 7915.0 87.944656 3080.0 88.952461 13173.0 92.373642 2695.0 92.948181 11257.0 97.937363 2183.0 103.939507 2993.0 105.955322 10599.0 112.172752 1906.0 115.964149 43428.0 118.650726 2284.0 121.950363 3504.0 123.965927 4054.0 126.955429 35137.0 129.920288 2223.0 133.949829 18307.0 133.974335 12908.0 144.965637 25048.0 151.960831 15360.0 155.975769 3337.0 157.048386 34374.0 212.57431 2708.0 270.59726 2193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119520 PEPMASS=404.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[({[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]amino}thioxomethyl)ami no]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(S)=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11+ INCHIAUX=GMGLAYQWZCOBKG-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119520 SCANS=17085 50.015629 8687.0 51.023621 6086.0 53.039021 8386.0 57.03381 15557.0 62.606392 4080.0 63.481499 3739.0 65.038933 109673.0 66.046837 43733.0 66.743202 3744.0 67.018143 3784.0 67.054352 33738.0 68.025993 6596.0 68.049713 17000.0 68.06266 4424.0 68.997452 9361.0 69.033791 24491.0 71.049156 5136.0 73.460823 3614.0 75.044342 17862.0 77.038788 17057.0 78.046516 30945.0 79.054459 385205.0 80.049591 10057.0 81.033691 346930.0 81.070099 170279.0 83.049393 16555.0 85.028709 7330.0 91.054367 82285.0 92.02581 22558.0 92.049507 67641.0 92.062111 48989.0 93.033722 58404.0 93.05735 459119.0 93.069748 38052.0 94.028778 24812.0 94.041206 74256.0 94.064903 6050.0 95.049141 115953.0 96.056969 196269.0 97.064461 5304.0 99.044037 4755.0 103.017906 16827.0 104.049568 54545.0 105.033157 9727.0 105.044617 20203.0 105.057182 27410.0 106.041206 7792.0 106.06501 94341.0 107.012733 16534.0 107.049156 44589.0 107.072792 43393.0 108.044006 5726.0 108.05687 70251.0 108.080673 106455.0 109.028183 63608.0 109.06472 262972.0 110.036163 26505.0 110.059723 19300.0 111.044006 54654.0 111.080353 49117.0 113.023064 31870.0 113.059509 50404.0 118.052628 13959.0 118.065018 23790.0 118.658157 5444.0 119.064072 5476.0 119.072502 40243.0 120.044296 1526553.0 120.080589 74021.0 121.010788 5011.0 121.028389 53927.0 121.065079 6905.0 122.005661 4974.0 122.025627 9831.0 122.036079 207412.0 122.059776 178022.0 123.043839 46216.0 123.067749 5554.0 124.051773 358928.0 124.075272 18587.0 125.059624 136664.0 128.0466 43416.0 131.060349 21297.0 132.044571 20172.0 132.067947 6607.0 133.028625 4396.0 133.051834 14351.0 133.063293 41923.0 134.018021 42342.0 134.036026 6220.0 134.05983 269250.0 135.02684 20999.0 135.043228 32767.0 135.06749 39714.0 136.039139 35365.0 136.051132 7604.0 136.075531 118331.0 137.022995 116642.0 137.047119 165496.0 137.059341 27761.0 138.055374 16971.0 138.067276 179961.0 139.02092 5742.0 139.0392 49769.0 139.075165 429252.0 141.017807 51536.0 143.070618 8433.0 145.039337 67880.0 147.05542 32481.0 148.039139 186684.0 148.062225 8998.0 148.075439 157237.0 149.005295 33616.0 149.071793 5742.0 150.001694 4897.0 150.025726 37750.0 150.054718 436493.0 151.039017 124097.0 151.061691 32193.0 152.047394 614601.0 152.070282 1702013.0 153.040909 7562.0 153.054153 79601.0 153.065948 5900.0 154.06221 820069.0 156.041702 98000.0 159.055191 33802.0 160.03894 25886.0 160.063324 5325.0 161.046799 19999.0 162.000183 9254.0 162.013779 21805.0 162.040649 8696.0 162.054688 115446.0 163.01918 7757.0 163.034775 38625.0 163.049301 18651.0 163.062683 52475.0 164.036407 84088.0 164.070282 388184.0 164.999649 4735.0 165.025436 9749.0 165.04213 25249.0 165.066818 6533.0 166.0495 115827.0 166.063828 7706.0 166.085983 82212.0 167.044388 5171.0 167.056961 21815.0 167.070328 83519.0 169.085648 317320.0 175.00914 6064.0 175.049911 18959.0 176.057541 22369.0 176.071075 17193.0 177.012543 40297.0 177.026993 5322.0 177.065628 59758.0 178.021225 4178.0 178.049728 85713.0 179.027679 14369.0 179.057022 61431.0 180.065216 1023284.0 181.072433 89033.0 182.026978 9902.0 184.036133 37710.0 185.081757 28683.0 187.0504 5358.0 190.019516 21435.0 191.027802 75443.0 191.044952 15505.0 192.036774 44992.0 192.076538 9698.0 193.074478 9854.0 194.027817 65058.0 194.080948 1253670.0 195.08873 1898973.0 196.09668 923157.0 202.019775 20884.0 205.006332 35674.0 205.061127 53203.0 205.990463 22099.0 206.012955 7329.0 207.021973 160552.0 208.778625 18567.0 209.037323 116166.0 209.058334 6067.0 211.032349 11406.0 211.054016 26110.0 211.1073 259221.0 213.057648 188289.0 219.021896 81932.0 220.006012 6161.0 220.029526 118142.0 221.001068 17811.0 221.038116 16527.0 223.016876 129717.0 226.052704 42288.0 228.069641 4658.0 237.032364 54967.0 238.040512 23948.0 253.063599 2327364.0 283.08606 4783.0 307.095764 5141.0 338.115814 5711.0 340.090851 6332.0 342.129395 7149.0 343.12793 15386.0 370.139252 50978.0 372.102417 6051.0 402.455841 3970.0 404.126343 1258636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119521 PEPMASS=402.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[({[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]amino}thioxomethyl)ami no]benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(S)=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11+ INCHIAUX=GMGLAYQWZCOBKG-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119521 SCANS=17086 52.842442 6091.0 57.97517 575533.0 60.888458 6090.0 61.987831 31622.0 63.961979 47252.0 65.997948 6865.0 68.013763 44354.0 78.034752 7923.0 91.029907 5750.0 91.042221 61730.0 92.013947 15246.0 92.26297 6033.0 93.034477 8373.0 94.029617 83218.0 95.013763 10892.0 96.008537 11357.0 104.301743 7664.0 105.543793 6665.0 106.005836 7699.0 107.037537 76463.0 118.028992 6715.0 119.015877 11223.0 119.025078 260269.0 119.034714 9513.0 120.008957 30999.0 121.029381 11628.0 122.024712 15260.0 129.975601 9869.0 132.0327 54585.0 135.032593 2618902.0 136.016495 302588.0 136.027023 8244.0 139.040131 11652.0 147.019989 691124.0 148.02774 215682.0 149.035645 327929.0 150.05603 6571911.0 151.003601 44584.0 151.039856 151519.0 151.052475 10796.0 151.616516 6401.0 160.027496 11639.0 163.015259 34722.0 164.022827 573649.0 166.063629 103348.0 167.017242 8747.0 168.043472 7723.0 175.051346 1100069.0 178.038437 397951.0 179.046341 1794050.0 193.062042 588175.0 194.069824 2791832.0 198.053558 60185.0 209.093369 3824518.0 253.083527 80563.0 343.130371 31989.0 402.113007 768817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119522 PEPMASS=426.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[({[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]amino}thioxomethyl)ami no]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(S)=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11+ INCHIAUX=GMGLAYQWZCOBKG-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119522 SCANS=17087 60.19244 2160.0 87.802719 2562.0 104.282097 3035.0 109.045639 2668.0 129.245956 2271.0 139.476074 2787.0 149.672974 2882.0 174.052536 72891.0 215.077942 3010.0 216.062149 3940.0 233.089691 3725.0 275.045715 39499.0 426.108002 61552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119523 PEPMASS=805.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[({[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]amino}thioxomethyl)ami no]benzoate CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(S)=NN=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H21N3O5S/c1-24-15-9-12(10-16(25-2)17(15)26-3)11-20-22-19(28)21-14-7-5-13(6-8-14)18(23)27-4/h5-11H,1-4H3,(H2,21,22,28)/b20-11+ INCHIAUX=GMGLAYQWZCOBKG-RGVLZGJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119523 SCANS=17088 57.97509 7694.0 60.54689 3224.0 70.202278 3867.0 72.005089 3187.0 73.809807 3042.0 73.966377 4389.0 79.77977 3314.0 82.412239 3902.0 82.613129 3753.0 94.050003 3176.0 135.032593 36152.0 147.019119 7114.0 148.027908 3281.0 149.035919 4599.0 150.056137 96490.0 167.625793 3273.0 175.051346 15730.0 179.046127 20404.0 194.069397 33844.0 208.725113 16528.0 209.09314 60198.0 248.282104 3446.0 273.632172 3188.0 303.220337 3410.0 402.112671 101303.0 543.913086 3445.0 570.781799 3459.0 803.576965 3883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119524 PEPMASS=348.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cc(F)ccc1F INCHI=InChI=1S/C16H11F2N3O2S/c17-9-5-6-11(18)13(7-9)19-14(22)8-24-16-20-12-4-2-1-3-10(12)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=ATFAJFKXOLFLQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119524 SCANS=17089 51.02346 4801.0 53.039108 5877.0 54.276211 2895.0 55.155701 3301.0 68.468674 2824.0 77.039017 4455.0 104.026169 2696.0 104.049477 50078.0 105.033493 37814.0 105.044479 2833.0 122.03978 6480.0 127.034897 3709.0 129.038208 6393.0 132.044449 3107462.0 142.046326 215007.0 145.039642 15437.0 147.055573 12516.0 150.054962 692016.0 162.000885 37739.0 177.801956 3439.0 179.027786 4729.0 191.027206 422693.0 219.022202 2302126.0 231.474152 3102.0 348.061035 115213.0 348.184814 2778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119525 PEPMASS=346.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cc(F)ccc1F INCHI=InChI=1S/C16H11F2N3O2S/c17-9-5-6-11(18)13(7-9)19-14(22)8-24-16-20-12-4-2-1-3-10(12)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=ATFAJFKXOLFLQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119525 SCANS=17090 51.394131 2774.0 56.102661 2438.0 57.975201 79781.0 61.136101 2480.0 61.987949 13661.0 73.266296 2624.0 73.957321 2836.0 80.858871 2760.0 81.610962 2717.0 81.935654 2754.0 88.018997 2745.0 92.384438 3724.0 102.034828 3855.0 113.590714 2566.0 118.65873 3424.0 123.868011 2765.0 128.031754 132903.0 129.389709 2760.0 145.040741 165848.0 160.051346 3423.0 161.0354 21786.0 176.005188 12174.0 177.012878 235095.0 189.012817 235575.0 190.037674 4999.0 191.028503 122783.0 196.029144 2891.0 217.00769 441869.0 219.665894 3099.0 232.050278 19973.0 252.057983 754016.0 272.064209 709105.0 281.98642 11989.0 343.610779 3149.0 346.046539 72566.0 387.842682 2752.0 418.127991 2945.0 551.345947 2711.0 656.356995 2969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119526 PEPMASS=370.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cc(F)ccc1F INCHI=InChI=1S/C16H11F2N3O2S/c17-9-5-6-11(18)13(7-9)19-14(22)8-24-16-20-12-4-2-1-3-10(12)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=ATFAJFKXOLFLQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119526 SCANS=17091 55.35424 2651.0 56.96524 9482.0 58.961071 2375.0 68.676117 2420.0 73.948639 2548.0 90.380348 2325.0 91.054337 27160.0 92.372498 2989.0 98.816978 2688.0 132.044479 103150.0 134.284531 2397.0 136.111496 4354.0 150.054413 20699.0 157.966766 2878.0 166.17244 2989.0 191.02713 36374.0 196.539246 4422.0 203.01178 16215.0 205.543518 2828.0 215.025803 2975.0 217.051437 3281.0 219.022141 60074.0 221.021927 10483.0 237.253952 3044.0 241.003281 14526.0 249.000671 20040.0 252.994492 17502.0 264.992889 2714.0 267.010681 50103.0 271.0047 6305.0 272.016937 2966.0 274.980011 4798.0 285.022003 3298.0 292.990448 19045.0 370.041626 1885328.0 370.568665 24693.0 392.073151 3921.0 404.016998 3513.0 410.083069 5105.0 420.233215 2448.0 467.812469 2973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119527 PEPMASS=312.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{5-[(cyclopropylamino)sulfonyl]-2-methoxyphenyl}prop-2-enoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cc(S(=O)(=O)NC2CC2)ccc1OC INCHI=InChI=1S/C14H17NO5S/c1-19-13-7-6-12(21(17,18)15-11-4-5-11)9-10(13)3-8-14(16)20-2/h3,6-9,11,15H,4-5H2,1-2H3/b8-3+ INCHIAUX=GNJJGWWCQOQWCZ-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119527 SCANS=17092 51.023529 3309.0 52.16235 3116.0 53.039021 7601.0 55.018211 5911.0 56.049931 246041.0 57.05785 17691.0 62.8353 3421.0 65.038986 12766.0 73.251083 3140.0 77.038757 6103.0 78.046707 22571.0 79.054489 69379.0 89.038902 13611.0 91.054382 66986.0 92.02565 22352.0 92.06237 4611.0 95.04911 13509.0 102.046181 6959.0 103.054077 303162.0 104.061974 32345.0 105.033257 29831.0 105.069817 311174.0 107.04908 18703.0 108.057327 3776.0 115.054047 43302.0 116.02552 15494.0 117.033142 22483.0 117.069939 3556.0 118.04113 101434.0 118.658234 3872.0 119.049004 61018.0 120.020203 24504.0 120.057007 21543.0 121.028053 4682.0 121.064461 6730.0 131.049042 1028787.0 132.056854 232397.0 133.028259 394785.0 133.064484 71474.0 134.035904 3526.0 135.0439 31713.0 135.080414 13323.0 135.997818 3758.0 136.052002 24261.0 139.039261 3864.0 143.04866 15656.0 144.020432 257946.0 145.028214 89717.0 146.036026 153312.0 147.043793 33917.0 148.051682 899044.0 149.059448 86675.0 151.021072 17721.0 151.075119 55222.0 153.055008 6463.0 159.04361 269633.0 160.052002 19879.0 161.024277 44295.0 161.05954 2192421.0 162.030762 21987.0 163.038101 18199.0 163.075089 132184.0 164.046326 61712.0 167.015411 4393.0 172.075165 3996.0 173.059586 17371.0 175.038574 21947.0 176.046585 810213.0 177.054306 8033.0 179.015869 72226.0 179.070038 260916.0 180.041595 16971.0 181.031403 3760.0 182.056793 41385.0 187.050461 5060.0 191.017258 4817.0 191.070007 496325.0 192.041428 771940.0 192.994919 13421.0 195.010895 6177.0 206.055664 6320.0 207.011108 30787.0 207.064896 287763.0 208.019226 22796.0 209.080688 7419.0 219.07605 139367.0 223.004608 3925.0 225.020996 14687.0 239.036865 43181.0 241.015961 520286.0 255.031616 763260.0 262.056396 4072.0 270.078705 87332.0 273.042114 747416.0 280.063171 961076.0 312.089264 50882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119528 PEPMASS=334.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{5-[(cyclopropylamino)sulfonyl]-2-methoxyphenyl}prop-2-enoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cc(S(=O)(=O)NC2CC2)ccc1OC INCHI=InChI=1S/C14H17NO5S/c1-19-13-7-6-12(21(17,18)15-11-4-5-11)9-10(13)3-8-14(16)20-2/h3,6-9,11,15H,4-5H2,1-2H3/b8-3+ INCHIAUX=GNJJGWWCQOQWCZ-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119528 SCANS=17093 55.49654 2427.0 103.347923 2803.0 118.658257 4063.0 166.809799 2896.0 246.849869 2792.0 288.138672 2697.0 334.071381 2872702.0 352.081299 3292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119529 PEPMASS=310.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl (2E)-3-{5-[(cyclopropylamino)sulfonyl]-2-methoxyphenyl}prop-2-enoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1cc(S(=O)(=O)NC2CC2)ccc1OC INCHI=InChI=1S/C14H17NO5S/c1-19-13-7-6-12(21(17,18)15-11-4-5-11)9-10(13)3-8-14(16)20-2/h3,6-9,11,15H,4-5H2,1-2H3/b8-3+ INCHIAUX=GNJJGWWCQOQWCZ-FPYGCLRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119529 SCANS=17094 57.93029 2465.0 63.96207 36814.0 64.969833 33440.0 66.7491 3087.0 78.918739 5254.0 79.957108 15914.0 82.404114 2672.0 105.034668 3162.0 106.994133 2301.0 108.021812 2624.0 117.034714 4544.0 119.013733 4305.0 121.029716 5607.0 125.024117 2735.0 136.21933 2258.0 143.050491 11305.0 145.0298 9041.0 149.024887 10615.0 157.987198 2599.0 158.037125 8936.0 159.045349 2920.0 161.024521 4386.0 165.018677 2696.0 170.06134 3629.0 171.045273 11046.0 177.055557 18038.0 179.035248 37109.0 184.040604 5468.0 187.039703 3394.0 191.071625 18900.0 192.042664 16807.0 198.056122 12133.0 201.056702 2340.0 203.071732 13374.0 212.247314 3468.0 230.082291 17899.0 231.08963 17177.0 235.030075 3453.0 236.038879 3007.0 250.054306 4096.0 255.033798 18196.0 258.5271 2212.0 266.012512 4043.0 278.047882 3876.0 309.882233 9169.0 310.075653 255074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119530 PEPMASS=374.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-({4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}methyl)benzenecarbonitri le CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccccc4C#N)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H23N3O2/c1-17-6-7-21-20(13-23(27)28-22(21)12-17)16-26-10-8-25(9-11-26)15-19-5-3-2-4-18(19)14-24/h2-7,12-13H,8-11,15-16H2,1H3 INCHIAUX=LCTQCQGYPSEPAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119530 SCANS=17095 55.042091 8615.0 56.049969 210746.0 57.057739 36611.0 58.065529 68856.0 68.04985 108204.0 69.045052 39529.0 69.057693 10120.0 69.536972 4412.0 70.053307 5558.0 70.065407 106613.0 71.060768 57850.0 71.073273 43437.0 72.081223 4992.0 73.94738 4534.0 80.049873 7422.0 81.045021 5522.0 81.057564 7938.0 82.05275 28570.0 82.065453 26137.0 83.060608 816212.0 84.068428 644070.0 84.08078 8354.0 85.07621 380154.0 86.084152 4651.0 89.03878 95277.0 91.054321 98211.0 92.366966 5093.0 93.597672 4086.0 95.060707 6034.0 96.044823 7594.0 97.07608 1848967.0 98.083839 335954.0 99.091698 51527.0 103.054207 18263.0 105.069847 47297.0 107.049057 6604.0 108.044434 5348.0 115.054031 92122.0 116.049431 1940798.0 117.057259 38410.0 117.06987 187695.0 118.064957 162617.0 119.08532 61951.0 121.06498 20307.0 121.075943 4423.0 122.072327 33557.0 128.061951 40812.0 129.04422 3876.0 129.057373 24329.0 129.069809 95345.0 130.065018 73897.0 130.075653 6790.0 131.060104 19388.0 131.073669 10035.0 131.085373 187087.0 132.057297 13588.0 132.068268 55418.0 132.080673 31824.0 133.064972 20698.0 133.075745 138334.0 134.059952 343928.0 134.890152 4271.0 135.044617 4877.0 135.08078 5013.0 136.197159 6424.0 137.07103 4679.0 138.479004 4137.0 142.065018 25279.0 143.060364 180343.0 143.072037 11004.0 143.084854 30844.0 144.057205 11428.0 144.068314 295316.0 144.080872 36315.0 145.064713 1779959.0 145.07579 132558.0 146.05986 16862.0 146.072571 72819.0 146.084229 17529.0 146.09584 9463.0 147.044815 4775.0 147.067474 8819.0 147.080383 181705.0 147.093628 7625.0 155.060165 7458.0 155.072586 6374.0 155.085037 14998.0 156.068008 304735.0 156.08017 16028.0 157.064133 45476.0 157.076157 180225.0 157.088394 11481.0 158.071991 29664.0 158.083893 56737.0 158.096558 22018.0 159.079941 358654.0 159.092117 2273824.0 160.051804 68212.0 160.074539 31169.0 160.112 40027.0 161.059616 390629.0 162.091507 55264.0 163.099045 265249.0 168.080292 6631.0 169.076218 50887.0 170.083389 10516.0 170.097076 16906.0 171.079834 21941.0 171.093033 101219.0 172.051453 32743.0 172.073639 7896.0 172.087555 8352.0 172.112274 20513.0 173.059616 189521.0 173.082962 60582.0 173.108887 29200.0 174.067612 179035.0 174.091415 95268.0 175.075333 135783.0 183.091675 111334.0 185.059509 6339.0 185.107666 24408.0 186.052475 8610.0 186.068085 26027.0 186.091309 56140.0 187.075424 81810.0 187.098984 33768.0 188.070221 34924.0 188.106781 850718.0 196.075104 4872.0 198.104584 62236.0 199.075699 19430.0 199.109711 75899.0 200.069992 51294.0 200.120316 73331.0 201.078079 56453.0 201.126678 5810.0 202.086136 85401.0 202.133499 10166.0 203.093933 154580.0 204.101929 9215.0 212.070511 20028.0 212.117065 24412.0 213.125565 7156.0 214.085953 156662.0 214.121613 8666.0 215.094116 16513.0 215.118347 16345.0 216.10173 3642657.0 217.109772 7374.0 227.118591 6955.0 228.101471 48247.0 229.133118 75084.0 230.117844 22439.0 230.14151 23018.0 239.117111 7929.0 240.125427 7112.0 242.118469 8925.0 243.111969 16459.0 256.119476 19812.0 257.127319 38824.0 258.135864 319536.0 276.542969 4902.0 346.191467 84397.0 357.158997 9481.0 371.022705 3769.0 374.185669 9105911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119531 PEPMASS=396.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-({4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}methyl)benzenecarbonitri le CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccccc4C#N)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H23N3O2/c1-17-6-7-21-20(13-23(27)28-22(21)12-17)16-26-10-8-25(9-11-26)15-19-5-3-2-4-18(19)14-24/h2-7,12-13H,8-11,15-16H2,1H3 INCHIAUX=LCTQCQGYPSEPAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119531 SCANS=17096 73.945702 3135.0 79.760277 3085.0 88.50145 3067.0 181.504044 2991.0 222.099869 2811.0 279.334686 2798.0 396.167908 2125959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119532 PEPMASS=451.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}aceta mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C26H24F2N2O3/c1-17-21(11-12-29-26(31)16-33-25-10-7-19(27)13-23(25)28)22-14-20(8-9-24(22)30-17)32-15-18-5-3-2-4-6-18/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,29,31) INCHIAUX=KPZCSKLFVKISKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119532 SCANS=17097 50.597679 3582.0 55.708851 3059.0 65.038963 116059.0 85.052361 136263.0 87.669388 3402.0 90.829308 3360.0 91.054314 3910540.0 92.380409 4241.0 94.064812 4070.0 103.054131 49755.0 105.069672 4644.0 112.179024 3840.0 115.054161 45825.0 117.069748 356118.0 120.080788 5237.0 122.059464 6028.0 129.069656 3839.0 130.045288 3707.0 130.064865 21820.0 132.080582 34000.0 141.069626 20917.0 143.03035 20964.0 143.072266 8147.0 144.056625 22759.0 144.080475 76567.0 145.065323 45593.0 145.088409 164275.0 146.059921 148644.0 147.067642 15214.0 148.075287 8836.0 154.064621 8553.0 156.080292 30454.0 157.087875 6947.0 158.059662 6135.0 158.096329 25388.0 159.067841 24229.0 159.081085 5074.0 160.075455 677555.0 162.091293 6460.0 166.065811 14181.0 169.063934 14231.0 170.059799 18294.0 171.067062 34414.0 172.075394 610865.0 173.083313 2478515.0 174.091049 74739.0 184.075256 7943.0 185.083908 7089.0 186.091034 485775.0 188.093353 18313.0 201.103027 4862.0 207.104416 5601.0 213.100494 5294.0 214.067017 78369.0 220.111542 4547.0 221.119492 3823.0 221.959152 4021.0 227.117584 7972.0 234.091583 34664.0 235.096756 4267.0 236.14357 33943.0 248.105423 31834.0 249.114365 86337.0 250.122131 17734.0 251.126587 7471.0 262.121613 22361.0 263.035614 4211.0 263.129486 8210.0 264.137787 3391149.0 303.146637 23068.0 304.157379 6996.0 321.156891 7077.0 342.114197 4707.0 359.120514 35632.0 360.126923 36281.0 373.135895 36716.0 433.170441 117726.0 434.154266 18130.0 451.18161 784833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119533 PEPMASS=473.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}aceta mide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C26H24F2N2O3/c1-17-21(11-12-29-26(31)16-33-25-10-7-19(27)13-23(25)28)22-14-20(8-9-24(22)30-17)32-15-18-5-3-2-4-6-18/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,29,31) INCHIAUX=KPZCSKLFVKISKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119533 SCANS=17098 50.75156 2460.0 54.038631 2861.0 56.48806 2536.0 62.084862 2904.0 64.97757 17892.0 73.954758 4165.0 80.94799 2806.0 82.40052 3030.0 90.407806 2613.0 93.686623 3174.0 136.214615 3413.0 146.515289 2640.0 150.687515 2958.0 157.358475 3004.0 182.057571 70564.0 200.951462 13243.0 222.032669 3035.0 240.086884 3008.0 253.094269 34202.0 367.492554 3550.0 382.109283 923099.0 411.028046 3221.0 473.164062 1945962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119534 PEPMASS=449.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}aceta mide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C26H24F2N2O3/c1-17-21(11-12-29-26(31)16-33-25-10-7-19(27)13-23(25)28)22-14-20(8-9-24(22)30-17)32-15-18-5-3-2-4-6-18/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,29,31) INCHIAUX=KPZCSKLFVKISKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119534 SCANS=17099 65.224182 3151.0 65.997841 4902.0 80.69622 3737.0 82.411507 3646.0 89.003143 22140.0 95.029907 21739.0 108.021263 4689.0 109.009216 33529.0 110.041 129859.0 111.025169 15894.0 117.034531 19267.0 121.029114 3486.0 124.032753 3957.0 126.012001 30065.0 127.019363 3363.0 128.031754 46552.0 129.015579 3201224.0 136.020126 141184.0 136.031616 5448.0 138.035873 521081.0 142.023285 32576.0 143.031189 8217.0 144.045242 209572.0 145.052872 42435.0 146.025284 5672.0 151.019775 29445.0 156.025406 6707.0 157.052994 17231.0 158.060913 1193557.0 159.068375 60472.0 160.040543 5324.0 161.047958 15096.0 162.055908 6189.0 163.606628 4353.0 164.015518 3679.0 166.030777 1245173.0 170.061386 6803.0 171.068909 101439.0 172.077209 15414.0 173.048172 108410.0 174.012543 31769.0 174.055969 14549.0 179.038116 16096.0 186.037048 73335.0 188.035034 53900.0 190.050888 17469.0 191.058609 19877.0 199.062622 4790.0 209.11879 7924.0 229.097794 4368.0 235.099762 4692.0 247.099152 4166.0 262.123291 21736.0 266.987549 7074.0 280.100616 7271.0 288.08429 4593.0 338.06134 7931.0 338.107147 190835.0 338.152618 7274.0 358.113373 2850073.0 359.980072 4106.0 371.154846 5799.0 428.974243 4157.0 429.162628 48273.0 448.973358 7063.0 449.167786 168741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119535 PEPMASS=495.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,4-difluorophenoxy)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}aceta mide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)COc1ccc(F)cc1F INCHI=InChI=1S/C26H24F2N2O3/c1-17-21(11-12-29-26(31)16-33-25-10-7-19(27)13-23(25)28)22-14-20(8-9-24(22)30-17)32-15-18-5-3-2-4-6-18/h2-10,13-14,30H,11-12,15-16H2,1H3,(H,29,31) INCHIAUX=KPZCSKLFVKISKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119535 SCANS=17100 51.686218 2660.0 73.85466 2540.0 74.905121 2581.0 75.340988 2856.0 82.434998 2809.0 86.986259 2799.0 92.396446 3133.0 97.764664 3052.0 99.74823 2894.0 99.857536 2489.0 110.041267 6376.0 112.985748 13306.0 117.695084 2922.0 129.015625 215846.0 136.020706 4377.0 138.035736 38186.0 143.712509 2769.0 144.04567 6276.0 153.294632 2310.0 158.060989 69839.0 158.531433 3036.0 166.030823 92649.0 171.068756 4299.0 173.048538 3923.0 186.03688 6277.0 195.594208 2555.0 218.986572 28846.0 222.961777 4324.0 235.340988 2566.0 290.948242 4680.0 338.106567 20985.0 358.113281 199971.0 429.161743 11640.0 449.169037 83084.0 494.981781 5513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119536 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=anisodamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2 INCHI=InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3 INCHIAUX=WTQYWNWRJNXDEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119536 SCANS=17101 52.887691 3136.0 55.05463 21666.0 56.04987 75537.0 57.05769 3750.0 58.02916 15528.0 58.065552 342997.0 59.898891 3159.0 60.044682 4766.0 65.039047 12956.0 65.744453 3270.0 67.054604 26780.0 68.049744 19467.0 70.065376 62613.0 71.853951 3504.0 72.044594 35629.0 73.052467 78638.0 73.3899 3554.0 77.039169 4541.0 79.054428 405759.0 80.049606 20360.0 81.057678 55195.0 81.070084 284287.0 82.0653 592523.0 83.049294 147862.0 83.072937 16796.0 84.08094 7631.0 87.650711 3578.0 91.054268 800633.0 93.069847 87187.0 94.065147 179260.0 95.085274 4994.0 96.080788 87665.0 96.528229 3736.0 97.08857 232738.0 98.059868 26693.0 98.096336 14519.0 103.054077 390557.0 105.069893 8353.0 107.072693 68935.0 109.064659 225368.0 112.075546 7631.0 114.091797 4207.0 120.080544 22208.0 121.064621 449640.0 122.096252 1154205.0 140.106842 5296136.0 141.114685 24255.0 156.101257 32688.0 158.11731 210611.0 173.103989 19381.0 210.772964 3343.0 215.266434 3637.0 230.153244 17566.0 276.158966 36866.0 288.158142 23932.0 306.169189 6142334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119537 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetrahydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=BXPBSBBFPNTFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119537 SCANS=17102 50.569118 1937.0 55.166 2081.0 69.033974 11774.0 89.15593 2080.0 93.034111 17565.0 95.013817 2785.0 97.029053 4566.0 107.01284 3622.0 120.961639 4006.0 121.029243 73154.0 123.009407 7445.0 125.024368 21442.0 135.008453 32069.0 139.039902 14572.0 148.956314 2710.0 149.024048 13151.0 163.003571 23503.0 210.359131 4077.0 211.039963 5090.0 216.923355 4839.0 229.050613 15076.0 239.034241 2628.0 257.046021 3576.0 285.040375 147502.0 285.07666 6078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119538 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetrahydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=BXPBSBBFPNTFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119538 SCANS=17103 51.120129 3432.0 52.85601 3232.0 55.018391 68714.0 61.784149 3821.0 62.566479 3394.0 65.039032 161018.0 67.054657 24109.0 68.997482 44312.0 69.033997 5089.0 71.01297 29841.0 79.01815 6740.0 81.033798 179436.0 83.01313 8478.0 91.054527 16490.0 92.362701 3653.0 93.033699 103498.0 94.041122 29014.0 95.0494 70937.0 96.020653 49434.0 103.05471 6484.0 105.0336 22521.0 105.069977 16122.0 107.012947 14713.0 107.049301 20225.0 109.028542 121035.0 110.036484 34072.0 111.007858 24857.0 111.044098 123309.0 115.05439 43211.0 121.028503 1623378.0 123.044296 51731.0 127.03907 51678.0 128.061966 37634.0 129.06987 163382.0 131.049133 15099.0 131.086639 4313.0 133.028061 7321.0 133.064713 43294.0 135.044632 5286.0 137.023453 2860888.0 139.054276 53427.0 141.069931 104521.0 143.049957 8474.0 144.058151 4309.0 145.064575 9003.0 147.043854 36360.0 147.080643 37999.0 149.023376 627741.0 150.031265 23353.0 151.039474 5299.0 157.064835 418362.0 160.05162 14966.0 161.060104 50540.0 163.039368 63181.0 165.018021 37508.0 167.033875 180362.0 167.0495 49415.0 168.056412 27222.0 169.06459 75852.0 171.043945 40667.0 175.038849 18097.0 175.0755 74624.0 177.018265 20076.0 178.025833 5281.0 179.034042 28227.0 184.051895 18616.0 185.059723 795623.0 186.935715 14008.0 189.018295 5414.0 189.054138 52921.0 191.033539 55064.0 195.044022 45716.0 195.058624 15662.0 196.052216 7092.0 197.059784 102108.0 199.038452 15584.0 201.055237 3884.0 203.035507 13293.0 203.070282 146032.0 205.049927 14411.0 212.046768 29675.0 212.896652 3993.0 213.054565 1524633.0 214.063187 4644.0 215.032837 16165.0 216.041443 52814.0 217.049133 61212.0 223.040039 109381.0 224.04451 4356.0 225.054153 4241.0 227.033691 6020.0 229.049469 14589.0 230.056381 21823.0 230.907761 5433.0 231.06488 263953.0 240.044861 4281.0 241.049347 794817.0 242.05777 5906.0 251.035339 32282.0 258.052185 61558.0 259.05957 81814.0 263.904266 16187.0 263.941376 15461.0 269.044098 301197.0 270.051727 7851.0 286.045959 6346.0 287.054749 9416392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119539 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,3',4'-Tetrahydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=BXPBSBBFPNTFFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119539 SCANS=17104 65.282356 2535.0 68.811577 2549.0 68.88517 2377.0 69.033943 4210.0 72.617104 2695.0 75.140556 2473.0 93.034401 3878.0 95.975723 2481.0 121.029587 47450.0 123.430206 3389.0 125.024513 6633.0 134.491714 2952.0 135.009048 23250.0 136.22612 2895.0 141.861069 2891.0 149.024307 5123.0 163.003647 21850.0 205.826645 2622.0 210.309998 3409.0 211.040451 3318.0 229.050964 11328.0 239.036194 4306.0 257.046722 4283.0 285.04007 127008.0 343.879089 2843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119540 PEPMASS=278.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-3-yloxy)ethanenitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCOc1c(-c2ccccc2)oc2ccccc2c1=O INCHI=InChI=1S/C17H11NO3/c18-10-11-20-17-15(19)13-8-4-5-9-14(13)21-16(17)12-6-2-1-3-7-12/h1-9H,11H2 INCHIAUX=FTCBYDOZFZVKAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119540 SCANS=17105 55.934818 4289.0 103.054207 19775.0 105.033333 33643.0 118.041283 13070.0 118.648933 2869.0 121.028091 5613.0 133.028656 2770.0 137.060013 12219.0 152.062042 11035.0 164.070419 11631.0 165.055176 4615.0 165.069885 22479.0 167.085495 45130.0 177.069931 15718.0 178.078033 10696.0 179.087372 2882.0 181.064697 78067.0 195.080185 14379.0 203.93869 3150.0 205.064606 5670.0 209.059509 12682.0 210.067505 97654.0 213.921265 4203.0 221.059402 16106.0 222.065735 5086.0 232.097549 30009.0 237.054367 3107720.0 238.062088 1497329.0 251.06987 139882.0 278.08075 568503.0 278.177826 40159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119541 PEPMASS=300.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-oxo-2-phenylchromen-3-yloxy)ethanenitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCOc1c(-c2ccccc2)oc2ccccc2c1=O INCHI=InChI=1S/C17H11NO3/c18-10-11-20-17-15(19)13-8-4-5-9-14(13)21-16(17)12-6-2-1-3-7-12/h1-9H,11H2 INCHIAUX=FTCBYDOZFZVKAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119541 SCANS=17106 78.12162 2360.0 92.37146 2284.0 135.595566 2125.0 137.059555 2644.0 144.059113 2561.0 232.096939 9474.0 242.555023 2116.0 260.044189 570353.0 284.001953 2374.0 290.131256 2741.0 299.029083 14740.0 300.063141 161120.0 301.071808 9619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119542 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=BYVNWEGWXASECK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119542 SCANS=17107 59.907871 2368.0 65.003021 5357.0 65.547508 2693.0 69.034409 6708.0 70.115601 2564.0 89.039742 4980.0 92.386787 3490.0 95.013657 16086.0 95.050301 4069.0 97.029503 5150.0 105.03463 13200.0 107.013893 5692.0 109.029442 22608.0 123.008774 4419.0 125.024399 19943.0 132.021545 45446.0 133.029602 3552466.0 135.00882 13828.0 155.049774 5739.0 160.01651 102361.0 161.024719 9643.0 167.049759 6272.0 169.065979 31171.0 171.044724 4312.0 172.88591 16199.0 179.05098 3273.0 182.037552 5801.0 183.046463 3847.0 185.025391 2952.0 185.060425 21961.0 187.040085 4401.0 195.044739 27812.0 196.053238 28092.0 197.060547 34963.0 197.979431 2597.0 198.03186 11305.0 199.039871 16674.0 200.88063 16552.0 208.052948 11501.0 210.033142 4066.0 211.040375 15999.0 212.048416 12057.0 213.055725 50206.0 223.039917 19907.0 224.048126 72724.0 225.056015 84442.0 225.080475 4634.0 226.026917 19895.0 227.034821 25887.0 239.035065 5979.0 240.043503 43104.0 241.050659 117087.0 251.034698 28718.0 252.042938 14009.0 254.021912 5182.0 267.029846 17682.0 268.039856 5831.0 269.045746 2873145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119543 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=BYVNWEGWXASECK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119543 SCANS=17108 55.018421 81952.0 59.7635 3528.0 65.03907 214146.0 66.735703 3975.0 68.997566 81451.0 69.03392 6157.0 71.013313 21362.0 73.439888 3293.0 78.644493 3371.0 79.054337 25637.0 81.028793 7702.0 81.033867 126090.0 82.388832 4849.0 84.298203 4584.0 84.960091 21133.0 89.038719 61547.0 91.054466 4716.0 94.041496 14714.0 95.012848 16168.0 95.049408 4034.0 96.020813 20376.0 103.054077 4215.0 104.272667 5447.0 105.033493 29282.0 107.049393 30002.0 109.028549 312895.0 111.035843 6924.0 111.044144 141931.0 115.054314 28840.0 117.0336 86656.0 117.070511 4163.0 121.028572 49973.0 121.039833 45980.0 123.044571 4998.0 127.039093 39018.0 128.061615 12952.0 129.070114 15117.0 131.049423 4947.0 131.085648 14224.0 133.028671 40062.0 134.036316 56182.0 135.044144 790849.0 137.023468 1162119.0 139.055435 4743.0 141.070007 279518.0 144.057175 5345.0 145.064972 23653.0 147.043854 24136.0 149.023361 8809.0 150.031464 5420.0 152.062057 65712.0 153.069901 95066.0 155.033936 61296.0 155.048981 16172.0 157.064484 29857.0 159.080475 20679.0 160.053467 4567.0 161.023407 545277.0 162.032333 5832.0 163.038498 4739.0 168.056839 8321.0 169.064926 529357.0 171.043427 5905.0 173.059616 46788.0 179.049179 21226.0 180.545532 3839.0 181.06485 227183.0 183.044037 15280.0 184.051331 4704.0 185.06012 20956.0 187.075836 75925.0 189.05455 24588.0 196.049301 4204.0 197.059753 576342.0 198.068924 8201.0 200.047089 19336.0 201.054535 24594.0 207.045197 27397.0 209.059891 19446.0 210.951569 4403.0 211.036514 4214.0 213.598526 4108.0 215.07019 291071.0 216.042038 8530.0 225.029419 7606.0 225.05455 202229.0 226.061859 21917.0 228.041489 6591.0 229.04924 8387.0 235.039139 16565.0 242.0569 14270.0 243.064606 96245.0 253.04924 174387.0 254.056747 5092.0 270.050415 8821.0 271.059998 13259172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119544 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=BYVNWEGWXASECK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119544 SCANS=17109 50.472252 2422.0 52.130989 2553.0 66.749619 2913.0 67.917648 2395.0 90.432579 3529.0 92.387581 3548.0 117.129013 3343.0 117.649979 2472.0 118.664368 3895.0 133.029419 150019.0 136.223785 3202.0 150.816071 2801.0 160.016571 4628.0 221.002777 2707.0 225.056641 4324.0 269.045563 264920.0 550.524597 3215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119545 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-2-4-14-10(6-9)12(18)7-15(20-14)8-1-3-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=BYVNWEGWXASECK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119545 SCANS=17110 51.068748 2093.0 59.090271 2238.0 76.308281 1969.0 84.960091 32357.0 91.007278 2370.0 92.356842 2890.0 104.263344 2181.0 139.007782 2482.0 158.927612 16158.0 176.938141 24926.0 185.355835 2383.0 194.9487 8398.0 204.933411 4893.0 222.944122 2316.0 232.927521 19142.0 237.492401 2048.0 250.938385 23167.0 266.931183 3225.0 274.56189 2532.0 277.045837 2365.0 293.041931 71339.0 293.078033 4310.0 293.13623 8428.0 293.17157 3091.0 311.051727 2518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119546 PEPMASS=343.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-4-cyano-3-methylthiop hene-2-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1sc(N=C(O)c2ccc3c(c2)OCO3)c(C#N)c1C INCHI=InChI=1S/C16H12N2O5S/c1-8-10(6-17)15(24-13(8)16(20)21-2)18-14(19)9-3-4-11-12(5-9)23-7-22-11/h3-5H,7H2,1-2H3,(H,18,19) INCHIAUX=HQLYXMOPLKUDAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119546 SCANS=17111 50.003059 7209.0 56.9799 5181.0 57.97522 107091.0 65.014122 77111.0 65.99823 14523.0 68.995361 24134.0 76.019028 7370.0 81.975533 28430.0 82.42028 3882.0 89.014603 19230.0 92.995644 35885.0 93.034531 785742.0 104.312141 4361.0 106.613472 3254.0 107.991409 469023.0 117.045914 19946.0 118.029556 16184.0 118.683403 3458.0 118.992218 23543.0 119.978798 17103.0 121.029549 196823.0 123.002327 19789.0 123.998802 18170.0 130.992355 3848.0 131.025116 17921.0 133.99469 7725.0 135.002441 1222553.0 136.010147 35532.0 136.994263 14995.0 142.0298 18478.0 142.992538 50596.0 146.024857 74271.0 146.973785 3203.0 150.025848 5792.0 151.993988 4033.0 152.988876 4788.0 156.921173 4919.0 161.990204 23476.0 162.997375 143965.0 170.062439 3946.0 172.050003 3176.0 174.020096 54530.0 180.989624 17293.0 184.52449 3318.0 185.035583 89913.0 192.989395 41328.0 193.039886 4307.0 194.015762 369227.0 195.023849 47343.0 195.056305 13461.0 196.007721 33736.0 196.040726 4467.0 197.047058 7124.0 198.056015 4080.0 200.019241 3502.0 200.042587 5099.0 201.026505 7256.0 208.139114 20179.0 211.034012 3272.0 212.01709 6022.0 213.030655 102506.0 216.990631 4439.0 221.036102 12302.0 222.04393 40531.0 223.025742 5565.0 223.051193 79273.0 227.005325 10325.0 227.028625 180323.0 228.012604 75204.0 228.03685 171536.0 229.02037 39779.0 239.029022 21435.0 240.000748 16137.0 241.008133 18459.0 250.037918 4502.0 251.047165 14608.0 253.00856 26341.0 254.014679 58765.0 255.023621 1130532.0 256.006836 22443.0 256.032013 167814.0 257.015564 5130.0 267.02536 5906.0 269.003296 17047.0 272.03952 4687.0 281.002991 30617.0 281.057709 6451.0 283.018341 432422.0 284.025421 33734.0 292.983948 12985.0 302.987213 3983.0 313.02951 38739.0 315.044708 288158.0 341.025024 18511.0 342.983398 226805.0 343.039612 3317533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119547 PEPMASS=345.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-4-cyano-3-methylthiop hene-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1sc(N=C(O)c2ccc3c(c2)OCO3)c(C#N)c1C INCHI=InChI=1S/C16H12N2O5S/c1-8-10(6-17)15(24-13(8)16(20)21-2)18-14(19)9-3-4-11-12(5-9)23-7-22-11/h3-5H,7H2,1-2H3,(H,18,19) INCHIAUX=HQLYXMOPLKUDAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119547 SCANS=17112 51.023479 13158.0 52.460991 3225.0 53.002739 69511.0 53.039268 3275.0 55.018318 58118.0 60.546421 3696.0 62.848598 2659.0 65.039032 301952.0 67.018379 24915.0 68.997528 170922.0 69.000839 2972.0 69.033836 15343.0 71.0131 6978.0 84.684036 2978.0 92.387733 3637.0 93.033607 21332.0 95.012917 159574.0 95.049393 27542.0 104.297119 3725.0 109.02832 18308.0 110.006073 13435.0 111.044006 64968.0 121.028908 4916.0 123.00779 3085.0 123.044098 74963.0 124.409897 3127.0 125.023376 48980.0 135.001144 61809.0 137.023087 11673.0 139.039062 38983.0 140.015945 3008.0 148.039444 27070.0 149.023361 5346156.0 165.995712 4570.0 167.027023 15432.0 195.022552 5046.0 198.021896 19396.0 223.017136 33547.0 287.051819 3685.0 295.409302 3051.0 313.028717 3354.0 327.042786 21750.0 345.053619 400127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119548 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119548 SCANS=17113 50.73127 2755.0 57.0341 4092.0 63.019821 4278.0 63.023602 154054.0 65.002899 263929.0 70.687218 3068.0 74.620262 2938.0 81.034317 20631.0 83.013641 217367.0 92.390984 3304.0 104.296768 3386.0 107.013893 603426.0 108.021767 3180.0 108.993172 12425.0 109.02951 507875.0 111.008682 4964.0 112.985687 204940.0 121.029472 3318.0 122.346046 3220.0 123.008598 6366.0 124.016357 14201.0 125.024391 73124.0 135.008621 4938.0 137.024445 1405591.0 149.024658 6875.0 151.003769 1887320.0 152.01152 19034.0 153.01915 3391.0 155.035187 43374.0 155.048004 4562.0 159.044479 3578.0 163.003662 40172.0 164.011642 35008.0 165.019516 139260.0 169.01442 195459.0 175.040543 4966.0 177.01973 4216.0 178.998749 697438.0 179.035583 14539.0 180.973404 19362.0 183.044937 5710.0 187.040817 4481.0 190.998703 11528.0 191.03508 19124.0 192.006851 67140.0 193.014313 47231.0 196.002335 4622.0 199.039612 6558.0 203.035629 16528.0 217.050201 5115.0 218.022659 3880.0 219.030441 6690.0 227.03479 41024.0 230.021881 5218.0 231.03067 3946.0 243.02951 19161.0 245.045624 19295.0 247.024506 5401.0 248.961884 3659.0 255.029556 13669.0 261.040283 17642.0 271.025085 127411.0 288.884155 16958.0 289.035858 20054.0 299.020813 17948.0 300.027802 5165.0 317.030365 2830598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119549 PEPMASS=319.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119549 SCANS=17114 55.018459 20569.0 57.350269 2723.0 65.038963 21839.0 66.73703 2974.0 67.018349 20695.0 68.99749 211784.0 69.033943 23260.0 71.013222 4418.0 79.018227 14634.0 81.033882 35929.0 89.455559 2760.0 91.054512 3894.0 93.033653 19532.0 95.012909 4929.0 97.028587 24692.0 103.054207 7663.0 105.033524 6201.0 105.070267 6285.0 107.01268 12860.0 107.049767 3924.0 109.028511 145612.0 111.00766 244719.0 111.043999 49602.0 115.05452 15191.0 119.049171 3438.0 121.028618 29529.0 121.06456 28557.0 123.044182 14106.0 125.02314 36203.0 126.030884 28975.0 127.03878 29190.0 133.028473 23236.0 133.064972 19848.0 135.044098 7155.0 137.023285 239084.0 139.039291 46026.0 143.034271 14622.0 143.047607 3920.0 145.064484 7108.0 147.043701 36270.0 149.023346 16447.0 149.059982 4419.0 151.039627 7526.0 153.018265 1377569.0 155.048645 6249.0 159.044861 6665.0 161.023529 20378.0 161.060028 52890.0 163.039078 11415.0 165.018219 307256.0 166.026001 58962.0 167.033432 5082.0 171.029114 6460.0 171.044113 36719.0 173.060226 13897.0 175.038513 22666.0 177.054688 43246.0 179.033905 174410.0 183.028778 122985.0 183.045151 7674.0 187.429901 3177.0 189.017441 12937.0 189.036041 7141.0 189.054459 142228.0 191.032913 14544.0 193.012909 23062.0 193.04924 13047.0 194.020828 14714.0 195.028824 67449.0 199.039047 56420.0 203.03389 80650.0 203.05368 4385.0 204.042374 3234.0 205.049164 6556.0 207.029205 48478.0 207.063446 4558.0 208.037094 15140.0 209.044479 12857.0 216.041107 7792.0 217.049454 525103.0 219.028717 34362.0 220.035858 4619.0 221.044525 34732.0 227.034241 57836.0 229.048859 29620.0 231.028687 35380.0 232.037003 28881.0 233.044968 13355.0 235.023621 18714.0 235.060013 43288.0 239.018829 16980.0 243.028473 5227.0 244.036652 45421.0 245.044159 551933.0 249.038071 6325.0 255.028595 82391.0 259.024719 4678.0 261.039032 4864.0 262.04538 5603.0 263.053589 29265.0 272.031311 27308.0 273.038879 366321.0 280.662048 3417.0 283.023651 11037.0 290.041779 103221.0 290.079224 4473.0 291.049713 4081.0 301.0336 64228.0 302.040466 4093.0 319.044373 3334052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119550 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119550 SCANS=17115 57.03418 8343.0 63.023659 327183.0 65.002937 562682.0 67.529984 3134.0 81.034523 72702.0 82.412613 4509.0 83.013718 391097.0 91.01889 6747.0 92.394737 3639.0 93.034523 6371.0 95.013779 5852.0 107.013893 1076995.0 108.021599 6504.0 108.993118 17761.0 109.029457 1024300.0 111.009216 5134.0 112.985527 99203.0 119.013931 7212.0 120.796959 3555.0 121.029877 4220.0 123.008789 15966.0 124.016609 31254.0 125.024338 98034.0 135.009079 25002.0 136.016296 6171.0 137.024384 2006141.0 145.029617 3471.0 148.016449 4497.0 149.024155 14018.0 151.003601 2396382.0 152.011932 24925.0 153.019196 4019.0 155.03511 74220.0 159.045807 8112.0 161.024628 6526.0 163.003723 83361.0 163.04068 3923.0 164.01123 44001.0 165.019226 181092.0 169.014145 275596.0 170.386703 3372.0 171.045441 6261.0 175.040359 18310.0 177.019699 13335.0 178.99855 813223.0 179.035721 16436.0 180.973648 4094.0 183.045044 19139.0 185.024429 5929.0 189.020248 3924.0 190.998779 17594.0 191.034775 31829.0 192.006271 69973.0 193.013977 53686.0 196.001404 8226.0 199.039627 18169.0 201.02037 5387.0 203.034821 21378.0 211.269348 6385.0 217.014236 13050.0 217.05098 5672.0 219.029465 15633.0 221.045242 4782.0 227.034454 48409.0 229.011948 4510.0 229.050644 4501.0 231.030518 3768.0 243.02916 31743.0 245.045502 17495.0 255.030502 7619.0 261.0401 20258.0 271.024841 164825.0 288.883423 3468.0 289.036011 15470.0 299.019562 20212.0 300.026398 6265.0 300.543549 4260.0 303.415588 4444.0 305.746216 3750.0 317.030212 5290783.0 333.55835 3716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119551 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119551 SCANS=17116 63.023602 53937.0 63.562561 2952.0 65.002853 108885.0 71.484261 2366.0 73.953728 3229.0 81.034309 10617.0 83.013573 73396.0 83.018517 2951.0 84.757561 2529.0 92.381699 3205.0 95.013763 3258.0 104.286179 3311.0 107.013748 262839.0 109.029388 196500.0 112.985519 459593.0 119.014076 2943.0 124.01622 4565.0 125.024323 28017.0 137.024185 619663.0 151.003418 813087.0 152.011658 5473.0 155.034729 13979.0 157.969482 3790.0 163.003128 19814.0 163.70192 2716.0 164.011383 11520.0 165.018982 48545.0 169.01384 55996.0 178.998215 278740.0 179.034729 5552.0 180.912338 3350.0 180.972931 46556.0 182.633652 3093.0 191.034195 3381.0 192.006897 26446.0 193.01355 20828.0 207.160507 2937.0 207.910324 17849.0 220.649734 2783.0 227.034805 15638.0 229.687256 2603.0 243.030777 3422.0 245.046066 6302.0 248.960266 16516.0 261.039764 5130.0 271.024628 52802.0 278.278259 2682.0 288.88208 14020.0 289.036316 9094.0 299.019775 6469.0 317.029846 1281898.0 375.199646 2847.0 503.832092 2868.0 574.317871 3010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119552 PEPMASS=319.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119552 SCANS=17117 55.018181 15108.0 56.238529 2639.0 65.038834 18479.0 67.018227 21918.0 68.997437 174280.0 69.033867 15022.0 71.012901 6227.0 78.709427 2818.0 79.018089 12695.0 81.033707 30468.0 82.406929 2919.0 91.0541 4342.0 93.033577 21272.0 95.01281 6065.0 97.028297 19644.0 103.054329 5963.0 103.157356 3374.0 104.293419 4680.0 105.033699 4804.0 105.069992 5861.0 107.01252 5800.0 108.02095 3177.0 109.028374 121825.0 111.007553 200711.0 111.043907 38205.0 115.054039 13095.0 117.069511 4565.0 121.028503 22293.0 121.064453 23847.0 123.043823 4227.0 125.023422 27348.0 126.031036 24869.0 127.038879 27234.0 133.02829 15195.0 133.06485 16723.0 134.229126 2927.0 135.043884 6112.0 137.023239 198968.0 139.038818 37041.0 143.033768 12689.0 143.048264 4262.0 147.0439 25205.0 149.023071 17883.0 149.059891 6015.0 151.038681 5294.0 153.018097 1121749.0 153.055023 18930.0 161.023148 15388.0 161.05986 37683.0 163.038864 13565.0 165.018051 258364.0 166.02597 46313.0 167.033966 5560.0 171.029541 6607.0 171.043884 36868.0 173.059662 14004.0 175.038574 27143.0 177.054489 42312.0 179.033661 138134.0 183.028519 96048.0 183.046021 4655.0 189.01709 11593.0 189.054199 121450.0 191.032928 11663.0 193.012497 27704.0 193.04924 16117.0 194.020737 14077.0 195.028351 56810.0 199.039261 44176.0 201.053925 4752.0 203.033691 91299.0 204.041779 3018.0 205.049026 4097.0 207.028839 36220.0 207.064545 4129.0 208.036972 4441.0 211.331985 6044.0 216.040527 4722.0 217.049255 438057.0 219.028992 22438.0 220.034164 3449.0 221.044174 38197.0 227.033234 46110.0 229.049622 30919.0 231.028549 33982.0 232.036163 19752.0 233.045197 6019.0 235.023956 18610.0 235.058884 33538.0 239.018097 17657.0 243.030243 3486.0 244.036072 39976.0 245.043976 468832.0 255.02861 65042.0 257.04303 3839.0 259.022888 4073.0 261.03891 7015.0 262.046753 5264.0 263.055115 25984.0 272.031677 18122.0 273.038727 328775.0 283.021881 6867.0 290.041412 83189.0 291.049896 5842.0 301.033936 53489.0 319.04422 2949278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119553 PEPMASS=319.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119553 SCANS=17118 53.039169 3570.0 55.018261 14452.0 65.038857 31344.0 67.018181 22659.0 68.997437 199741.0 69.033791 21192.0 71.013107 4090.0 73.944633 4387.0 79.018143 17687.0 81.03389 33212.0 83.012833 3570.0 84.959892 13440.0 91.05426 3688.0 92.367393 4037.0 93.033623 19610.0 95.012718 12946.0 97.028259 21696.0 103.054062 7066.0 105.033157 5283.0 105.070152 7594.0 107.012123 5940.0 107.049469 3705.0 109.028374 141964.0 111.007553 239431.0 111.043983 41926.0 115.054703 9962.0 115.063316 3346.0 119.012741 5068.0 119.04966 3991.0 121.02845 29010.0 121.064453 22374.0 123.044197 12307.0 125.023354 30345.0 126.030701 25503.0 127.038849 32784.0 131.049316 12485.0 133.028091 18055.0 133.064957 15904.0 135.044083 6267.0 137.023239 246751.0 138.031494 3511.0 139.03891 43014.0 143.033966 13877.0 143.048126 4430.0 145.064545 3706.0 147.043961 28179.0 149.023514 16454.0 149.059937 4214.0 151.038483 3449.0 153.018112 1287565.0 153.054932 22642.0 155.048248 6449.0 156.063004 4139.0 159.044449 5831.0 161.023315 15993.0 161.05986 51197.0 163.038483 13806.0 165.018097 298211.0 166.025772 51800.0 167.034653 3645.0 171.028748 6014.0 171.043579 39859.0 173.059341 14841.0 175.039261 23862.0 177.054718 45796.0 178.025681 3498.0 179.033783 151690.0 180.984604 3975.0 183.028534 120050.0 183.044189 4692.0 183.783752 2938.0 186.016342 5259.0 187.037674 3987.0 189.018784 12157.0 189.054428 140426.0 191.033295 14977.0 192.039703 3090.0 193.013062 31545.0 193.04895 14102.0 194.020126 13438.0 195.029007 62834.0 199.038956 53131.0 201.054337 3860.0 203.033844 83593.0 204.04187 3240.0 205.04863 5876.0 207.028564 55050.0 207.064941 11771.0 208.036896 15188.0 209.044235 4379.0 216.041412 7307.0 217.049347 539936.0 219.027802 26817.0 221.044159 46400.0 227.033691 48087.0 229.049683 37804.0 231.028137 36182.0 232.036972 30516.0 233.044098 17316.0 235.023132 22948.0 235.059875 38295.0 239.017532 12489.0 240.987 3912.0 244.036758 52099.0 245.044022 567275.0 249.038467 6005.0 255.02858 67582.0 257.04361 4486.0 259.02301 6931.0 261.03772 4156.0 262.047363 3593.0 263.054199 30018.0 272.031677 27425.0 273.038849 364466.0 283.02243 15405.0 290.04126 105500.0 291.048035 3643.0 301.033722 65871.0 302.04129 4159.0 319.044312 3720214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119554 PEPMASS=635.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119554 SCANS=17119 63.023571 25917.0 65.002899 40823.0 73.962082 3929.0 83.013741 26124.0 92.387733 3415.0 101.195717 2862.0 104.293701 4343.0 107.013924 78325.0 109.029556 76425.0 125.024384 6232.0 132.56926 2969.0 137.024429 193922.0 151.003693 243702.0 163.003464 4119.0 165.019409 18499.0 169.014511 29099.0 178.998718 90682.0 192.006683 5349.0 193.013901 3311.0 202.47496 2944.0 212.882233 3401.0 224.538742 3497.0 267.693115 3338.0 271.025604 6896.0 299.017517 3064.0 300.0242 3135.0 317.030182 599859.0 329.623138 3853.0 387.610291 3146.0 661.666626 3309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119555 PEPMASS=635.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119555 SCANS=17120 51.65815 2314.0 59.318661 2370.0 63.023621 3382.0 65.002853 5889.0 66.748466 3797.0 73.959671 2697.0 83.013878 3825.0 107.013924 21120.0 109.029549 17093.0 137.024353 45099.0 151.003723 78497.0 164.900085 2931.0 169.015198 5692.0 178.998062 33927.0 197.066162 3461.0 220.882996 3158.0 259.252258 3511.0 317.030151 166649.0 381.898926 3025.0 485.207367 3299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119556 PEPMASS=635.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myricetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H INCHIAUX=IKMDFBPHZNJCSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119556 SCANS=17121 63.02356 4794.0 65.002907 6831.0 73.968872 2544.0 82.412003 2819.0 83.013519 4641.0 92.390663 3280.0 107.013977 20379.0 109.029541 13944.0 137.024597 42120.0 151.003647 59667.0 178.998489 22281.0 182.831223 2488.0 218.881989 2954.0 317.030151 141779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119557 PEPMASS=430.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccccc3)c(C)o2)c1 INCHI=InChI=1S/C23H19N5O2S/c1-14-7-6-8-16(11-14)22-26-18(15(2)30-22)12-31-23-27-19-20(24-13-25-21(19)29)28(23)17-9-4-3-5-10-17/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=TTWSEPJFBBCEEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119557 SCANS=17122 61.48196 2719.0 65.038879 12431.0 69.033836 148185.0 73.9459 4351.0 91.054153 42003.0 92.3647 3348.0 104.272621 4402.0 108.18335 3305.0 117.069473 14942.0 118.065033 3522235.0 119.04908 42732.0 136.075043 14012.0 159.091385 17834.0 167.001862 7358.0 173.016907 5326.0 186.091141 4332201.0 201.011307 16213.0 218.037552 6716.0 227.117401 28983.0 245.048676 176867.0 246.148056 14845.0 253.832626 2967.0 430.132355 569486.0 436.31311 3093.0 453.627075 3332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119558 PEPMASS=452.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccccc3)c(C)o2)c1 INCHI=InChI=1S/C23H19N5O2S/c1-14-7-6-8-16(11-14)22-26-18(15(2)30-22)12-31-23-27-19-20(24-13-25-21(19)29)28(23)17-9-4-3-5-10-17/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=TTWSEPJFBBCEEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119558 SCANS=17123 65.038681 3660.0 65.828423 2536.0 69.03373 38606.0 69.605087 3153.0 82.388161 3086.0 85.716888 2908.0 91.054207 13636.0 104.271019 3670.0 117.06929 3548.0 118.064987 1072881.0 128.009842 3139.0 129.366287 2789.0 136.075134 4806.0 159.09137 4186.0 173.297409 2972.0 186.09111 697345.0 211.749603 2950.0 227.119125 3258.0 265.01474 80439.0 266.022736 26355.0 267.030792 138502.0 384.181427 4433.0 452.11438 2621625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119559 PEPMASS=428.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccccc3)c(C)o2)c1 INCHI=InChI=1S/C23H19N5O2S/c1-14-7-6-8-16(11-14)22-26-18(15(2)30-22)12-31-23-27-19-20(24-13-25-21(19)29)28(23)17-9-4-3-5-10-17/h3-11,13H,12H2,1-2H3,(H,24,25,29) INCHIAUX=TTWSEPJFBBCEEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119559 SCANS=17124 56.33667 2570.0 57.97522 97567.0 61.98806 3172.0 62.877831 2354.0 65.01413 5076.0 65.998009 3016.0 73.968513 2503.0 74.706299 2465.0 80.090698 2464.0 92.383659 4311.0 104.289421 3983.0 121.434937 2943.0 141.045822 131463.0 142.040909 38502.0 173.017273 14252.0 183.043716 107231.0 183.06012 2963.0 184.051453 26956.0 200.027802 3005.0 209.047195 13392.0 211.062576 87997.0 214.008011 71044.0 239.497665 2890.0 241.018814 589704.0 242.026703 1241194.0 243.034378 130324.0 243.331924 3314.0 291.883423 6014.0 332.783661 2809.0 343.981018 4270.0 428.118256 113463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119560 PEPMASS=326.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C17H15N3O2S/c1-11-6-8-12(9-7-11)18-15(21)10-23-17-19-14-5-3-2-4-13(14)16(22)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20,22) INCHIAUX=RLTHKSGARBYDSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119560 SCANS=17125 53.039089 15352.0 53.972729 2909.0 54.724689 2907.0 57.06086 2607.0 69.338448 3208.0 77.039032 12980.0 79.054573 6338.0 82.457848 2993.0 91.054153 25112.0 92.36734 3095.0 93.057137 18233.0 93.069923 68525.0 95.049118 6187.0 103.054192 5748.0 104.049271 50781.0 105.033707 26582.0 105.069809 16639.0 106.064873 13828.0 107.073013 4396.0 108.08065 205438.0 108.088966 6724.0 118.065132 3429.0 120.043411 3160.0 120.080742 309024.0 130.065781 2916.0 132.044357 4012483.0 133.052246 7550.0 145.039307 5906.0 146.059753 23299.0 147.055038 17829.0 148.075714 14795.0 150.054871 923295.0 162.000885 46194.0 179.027206 4519.0 185.751389 3762.0 191.027145 786539.0 193.042923 6207.0 205.927765 3210.0 219.022064 3287838.0 221.192184 3265.0 250.439804 3381.0 272.579803 3027.0 284.083618 4422.0 293.763397 3712.0 326.095459 77941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119561 PEPMASS=324.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C17H15N3O2S/c1-11-6-8-12(9-7-11)18-15(21)10-23-17-19-14-5-3-2-4-13(14)16(22)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20,22) INCHIAUX=RLTHKSGARBYDSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119561 SCANS=17126 50.61327 2812.0 50.738468 2273.0 57.975151 132467.0 78.271591 2422.0 92.382767 3347.0 116.038673 3815.0 131.061386 507967.0 132.586761 3019.0 138.962662 2594.0 145.040665 85618.0 161.035858 33546.0 176.005066 17693.0 177.012787 262693.0 189.013046 37527.0 190.038559 17067.0 191.028458 122676.0 217.008133 35496.0 250.098618 1259019.0 324.081451 140095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119562 PEPMASS=348.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C17H15N3O2S/c1-11-6-8-12(9-7-11)18-15(21)10-23-17-19-14-5-3-2-4-13(14)16(22)20-17/h2-9H,10H2,1H3,(H,18,21)(H,19,20,22) INCHIAUX=RLTHKSGARBYDSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119562 SCANS=17127 51.793301 2446.0 56.265308 2217.0 83.360893 2239.0 113.782883 2309.0 136.19693 2664.0 215.02565 3537.0 224.03717 3480.0 241.004166 39153.0 288.008575 2551.0 307.0513 2955.0 348.07724 797050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119563 PEPMASS=423.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Schisandrin B CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2 INCHI=InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 INCHIAUX=RTZKSTLPRTWFEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119563 SCANS=17128 59.60191 7945.0 132.228058 9737.0 144.07373 9848.0 250.121262 8200.0 299.55957 9981.0 371.696228 9063.0 377.134338 55334.0 391.499023 11094.0 408.151245 101621.0 423.176819 20173534.0 441.187775 379482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119564 PEPMASS=401.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Schisandrin B CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2 INCHI=InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3 INCHIAUX=RTZKSTLPRTWFEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119564 SCANS=17129 50.021358 4478.0 55.018181 5186.0 55.05479 47439.0 56.62957 5342.0 59.04945 7318.0 62.869751 4240.0 67.054657 7190.0 69.070061 19560.0 70.809189 4719.0 70.813797 4677.0 75.044083 22698.0 75.048271 4585.0 79.054329 6489.0 81.069839 10182.0 83.049294 5275.0 83.085732 33830.0 87.080399 19939.0 87.544563 4959.0 91.054092 7640.0 95.048813 5916.0 95.085274 5535.0 96.368248 4227.0 105.054787 5062.0 105.069878 7457.0 107.176613 4413.0 109.064552 22043.0 119.085403 4652.0 121.06382 5985.0 125.059387 10294.0 128.061905 6588.0 129.069626 22693.0 131.085571 6824.0 133.064682 9080.0 135.080002 6085.0 136.22345 4996.0 137.059586 42656.0 141.069214 6822.0 143.085571 7957.0 145.064651 21009.0 151.075287 18026.0 152.061691 6604.0 153.056168 6109.0 153.069672 23257.0 155.085281 5962.0 157.064453 31531.0 159.079834 22855.0 161.095856 24238.0 165.054565 17126.0 165.069229 28048.0 166.061768 6214.0 167.070114 8762.0 167.084229 6706.0 168.056763 11150.0 169.06488 55359.0 170.07225 9084.0 171.043564 7556.0 171.080322 41881.0 173.059509 7988.0 173.095947 10117.0 174.06691 6650.0 175.075134 18389.0 178.062134 7010.0 181.064407 75933.0 181.085556 59059.0 182.071701 24684.0 183.043625 28786.0 183.062744 5536.0 183.080399 81265.0 184.051453 41035.0 185.059708 36048.0 185.095734 8237.0 185.222885 5681.0 186.835587 4786.0 187.075867 46986.0 188.08316 10177.0 189.054947 8401.0 189.090424 43864.0 191.069473 21641.0 191.105911 7153.0 193.065231 6696.0 194.072342 18121.0 195.042831 10633.0 195.080688 35995.0 195.098068 5738.0 196.05127 26823.0 196.088165 5542.0 197.059433 164349.0 197.09433 5939.0 198.0672 106107.0 199.075089 402051.0 200.046753 6368.0 200.082794 10054.0 201.054474 17927.0 201.090271 30789.0 202.097855 11339.0 203.069611 31713.0 203.106445 33909.0 204.077591 10190.0 204.113708 56899.0 205.085419 25413.0 205.12146 7135.0 209.058472 41831.0 209.095627 20637.0 210.067307 34349.0 210.179703 8136.0 211.038193 18006.0 211.075012 190031.0 212.047302 67243.0 212.082031 81974.0 213.054855 72923.0 213.09021 105203.0 214.061905 38784.0 214.098221 27110.0 215.070053 129035.0 215.1064 9690.0 216.077667 5524.0 217.085724 27803.0 218.093185 61558.0 219.08049 5764.0 219.100906 98744.0 220.108337 6807.0 221.095871 9835.0 221.118179 7397.0 222.066574 9215.0 222.105087 6396.0 223.074875 30182.0 223.111984 7479.0 224.046051 11458.0 224.082596 29018.0 225.054047 132649.0 225.090469 58232.0 226.039337 7582.0 226.062103 131632.0 226.087509 5504.0 226.097885 14402.0 227.069824 1323741.0 228.040298 11093.0 228.077728 73082.0 229.048874 11266.0 229.085373 129924.0 230.056671 7669.0 230.092941 10604.0 231.101929 9001.0 233.094269 7683.0 233.116776 49545.0 234.124939 39515.0 235.075775 7429.0 235.109085 8997.0 235.115112 8380.0 235.134201 46563.0 236.082703 16537.0 237.054367 29993.0 237.090134 26817.0 237.12738 22938.0 238.062256 26458.0 238.09729 31216.0 239.040268 6310.0 239.069626 192714.0 239.106155 45999.0 240.04599 7571.0 240.077682 168192.0 241.049149 87569.0 241.085083 379273.0 242.057526 89886.0 242.093155 627679.0 243.064636 446578.0 243.09996 50393.0 244.071655 10039.0 244.109573 6061.0 245.080872 28205.0 245.116852 7403.0 247.132935 11223.0 248.081696 6233.0 249.08992 42268.0 250.099594 33329.0 251.070114 34758.0 251.10463 17332.0 252.045868 7000.0 252.077103 30971.0 252.111816 16583.0 253.048965 65228.0 253.085083 89223.0 253.12117 29077.0 254.056747 93103.0 254.092987 48421.0 254.128159 10111.0 255.064468 407692.0 255.100388 116997.0 256.072388 157407.0 256.108093 44967.0 257.080322 482826.0 258.053619 18108.0 258.088043 264294.0 259.095459 29642.0 262.098572 10984.0 263.073151 6471.0 263.105377 29175.0 264.111908 10286.0 265.0849 22878.0 265.121552 58764.0 266.061676 6743.0 266.093384 29654.0 266.128357 21175.0 267.064331 113740.0 267.100464 58563.0 268.073029 126900.0 268.107788 19708.0 269.04599 28327.0 269.080231 837187.0 269.113831 39022.0 270.052032 88374.0 270.087341 504346.0 270.120361 14516.0 271.025909 9883.0 271.059265 284175.0 271.095551 221447.0 271.129211 11842.0 272.066376 29251.0 272.102997 41069.0 273.074982 99108.0 273.111298 282140.0 277.085083 26233.0 277.117737 11445.0 278.093353 19199.0 279.100159 45548.0 279.134766 8872.0 280.073914 6792.0 280.107941 33238.0 280.142029 13069.0 281.08017 41276.0 281.11618 71834.0 281.150818 10141.0 282.087738 68443.0 282.124023 37018.0 283.059113 97013.0 283.095581 113919.0 283.131897 32870.0 284.066772 116206.0 284.103516 100034.0 285.075195 1974690.0 286.048676 9362.0 286.083008 146994.0 286.117523 10510.0 287.090393 71663.0 287.124847 16132.0 288.100037 5523.0 291.10141 17656.0 292.109039 7091.0 293.081085 9029.0 293.115906 83839.0 294.086853 18490.0 294.123627 29474.0 295.094849 41422.0 295.132385 38356.0 296.068909 7147.0 296.103271 37995.0 296.139404 18647.0 297.07428 54693.0 297.111267 55198.0 297.148438 36436.0 298.08197 52431.0 298.119446 34506.0 299.056091 17794.0 299.090729 412673.0 299.125641 19992.0 300.09848 1898380.0 301.069702 103630.0 301.105804 631550.0 301.136871 10825.0 302.113678 23632.0 303.085144 6595.0 303.122009 10439.0 304.093536 7218.0 307.098145 11626.0 307.130676 15667.0 308.102997 9784.0 308.139832 20732.0 309.111298 68662.0 309.14743 32185.0 310.117676 33520.0 311.088684 20957.0 311.126556 45889.0 311.164581 20219.0 312.098083 28188.0 313.105835 83385.0 313.142395 29333.0 314.077667 25900.0 314.114014 35808.0 315.084808 91172.0 315.12207 57726.0 316.093079 128781.0 316.130371 7861.0 317.102295 8493.0 318.110199 9063.0 319.117218 26879.0 322.116028 6213.0 323.127533 36350.0 324.134399 23842.0 325.105042 21009.0 325.142548 91770.0 326.112213 23328.0 326.15094 6520.0 327.120514 31831.0 327.158447 9625.0 328.128357 17833.0 329.100922 146314.0 329.140015 12708.0 330.110229 34812.0 331.11673 1251342.0 339.119934 38099.0 339.160553 68361.0 340.127869 9898.0 340.166107 105419.0 341.136688 42800.0 343.191589 33716.0 354.143951 22209.0 355.154114 79735.0 356.159363 25151.0 369.167725 20065.0 370.176575 319986.0 371.185059 433322.0 386.171173 530970.0 401.194946 5905305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119565 PEPMASS=332.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-[(3,5-dioxo(2H,4H-1,2,4-tria zin-6-yl))amino]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)CNc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H17N7O3/c1-21(2)10-5-3-9(4-6-10)7-16-18-11(22)8-15-12-13(23)17-14(24)20-19-12/h3-7H,8H2,1-2H3,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-7+ INCHIAUX=TWYCSUHRKMCSIR-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119565 SCANS=17130 53.03904 19479.0 55.029549 25433.0 56.01368 2993.0 69.008774 34365.0 70.040268 19168.0 74.984291 2772.0 79.054482 107408.0 80.049751 11827.0 81.033829 27987.0 81.057533 11702.0 81.720718 2894.0 82.029297 3278.0 82.399391 3358.0 84.019562 3795.0 85.03994 2946.0 87.930908 2764.0 89.412689 3098.0 91.054283 77112.0 92.049454 11385.0 92.06208 16810.0 92.37896 4133.0 93.069839 41011.0 94.065262 5196.0 95.049232 4385.0 96.080772 31711.0 98.983467 2955.0 103.054443 28016.0 104.049606 28003.0 104.298126 2967.0 105.057297 86872.0 106.065063 5221.0 107.07299 44071.0 110.060127 4999.0 111.030083 47716.0 112.013618 5010.0 117.057541 5523.0 118.065323 27769.0 119.072807 7108.0 120.080704 115731.0 121.088577 6531.0 122.096413 176026.0 124.075813 18208.0 130.024765 33795.0 131.060471 53609.0 132.068176 155845.0 132.079376 6645.0 133.076126 14813.0 134.083832 110981.0 134.096375 44420.0 135.091339 3669.0 136.215027 3098.0 139.02504 178349.0 141.040634 290520.0 145.062668 3584.0 145.065186 2835.0 145.075958 141072.0 146.08371 46445.0 147.091583 1259612.0 148.099411 1022874.0 149.095673 22327.0 149.107239 472712.0 153.078339 15610.0 159.091537 3651.0 161.107025 22421.0 162.102646 29728.0 163.110199 7160.0 164.118164 588158.0 167.019379 15973.0 176.081818 52794.0 176.118088 225803.0 184.047073 5569.0 190.096741 4004.0 191.100113 6814.0 204.112061 23564.0 216.198288 3092.0 300.109619 3873.0 303.466675 3624.0 332.145996 1376986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119566 PEPMASS=330.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-[(3,5-dioxo(2H,4H-1,2,4-tria zin-6-yl))amino]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)CNc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H17N7O3/c1-21(2)10-5-3-9(4-6-10)7-16-18-11(22)8-15-12-13(23)17-14(24)20-19-12/h3-7H,8H2,1-2H3,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-7+ INCHIAUX=TWYCSUHRKMCSIR-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119566 SCANS=17131 63.001221 2135.0 66.75045 2622.0 69.008873 4162.0 79.017258 3174.0 80.025177 39361.0 82.017288 2597.0 82.407768 2268.0 84.019958 13547.0 96.020126 12302.0 97.004021 2954.0 97.027679 3856.0 98.035873 251750.0 99.925827 15809.0 111.019539 2982.0 124.015007 12337.0 127.014763 2128.0 127.025833 2110.0 130.16832 2322.0 139.026184 38425.0 139.857391 2639.0 140.033966 4454.0 141.041641 5452.0 147.079788 8503.0 162.103485 12083.0 167.02121 45216.0 182.031906 3725.0 184.047729 9422.0 208.519455 11065.0 244.120728 15498.0 287.126678 51429.0 330.132019 341064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119567 PEPMASS=331.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-2-[(3,5-dioxo(2H,4H-1,2,4-tria zin-6-yl))amino]acetamide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(C=NN=C(O)CNc2nnc(O)nc2O)cc1 INCHI=InChI=1S/C14H17N7O3/c1-21(2)10-5-3-9(4-6-10)7-16-18-11(22)8-15-12-13(23)17-14(24)20-19-12/h3-7H,8H2,1-2H3,(H,15,19)(H,18,22)(H2,17,20,23,24)/b16-7+ INCHIAUX=TWYCSUHRKMCSIR-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119567 SCANS=17132 61.918072 2031.0 62.70145 2099.0 64.062813 2298.0 69.255997 2222.0 81.940659 2633.0 82.402184 2805.0 98.984467 19326.0 104.294273 2324.0 121.088463 3927.0 128.033417 2320.0 133.075333 3259.0 134.095673 2785.0 141.040726 4981.0 145.064423 2377.0 145.075775 87641.0 146.083801 107801.0 147.091644 84370.0 147.104904 2649.0 148.09938 638971.0 163.11058 15951.0 167.341568 2510.0 174.417892 2452.0 190.097229 292399.0 197.715378 2228.0 203.104935 3291.0 238.074432 2507.0 281.016174 2604.0 331.137299 55177.0 458.486816 2759.0 684.636047 2590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119568 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC(=O)c1c(O)cc(O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-4-8(13)9-6(11)2-5(10)3-7(9)12/h2-3,10-12H,4H2,1H3 INCHIAUX=FYRXXSCCOWRCLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119568 SCANS=17133 52.725552 2265.0 54.31781 2185.0 55.748211 2947.0 57.034149 3993.0 59.0135 3028.0 65.00296 24281.0 67.018639 3478.0 68.998108 3370.0 69.034248 4744.0 73.973808 2716.0 77.039497 4163.0 79.01886 4703.0 81.034416 40447.0 83.013847 33704.0 87.045143 16976.0 89.024597 3162.0 91.331284 2190.0 93.034599 31080.0 95.013786 23531.0 97.029968 2632.0 107.014153 26264.0 109.029442 22123.0 111.009064 3175.0 111.045357 14762.0 113.024727 48661.0 121.029633 115993.0 123.009087 13761.0 124.016953 31631.0 125.024597 301247.0 126.895714 2930.0 129.056305 2866.0 130.992813 3595.0 137.024582 257515.0 138.032364 71456.0 139.004013 3215.0 151.003738 42746.0 151.997574 3575.0 152.011642 99183.0 153.02037 19774.0 153.055923 619970.0 164.011642 13224.0 165.019516 566755.0 181.014343 85129.0 182.022263 170646.0 197.045807 1000701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119569 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC(=O)c1c(O)cc(O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-4-8(13)9-6(11)2-5(10)3-7(9)12/h2-3,10-12H,4H2,1H3 INCHIAUX=FYRXXSCCOWRCLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119569 SCANS=17134 55.018452 15564.0 55.05471 3308.0 56.965431 3503.0 59.942329 3879.0 65.038948 66228.0 65.042664 3104.0 66.943527 2651.0 67.054733 12866.0 68.997414 25173.0 71.547897 2750.0 72.044884 12094.0 74.096779 120920.0 79.021584 15141.0 79.054619 14389.0 82.4123 3178.0 83.0495 17902.0 83.085876 6746.0 87.044144 2651.0 92.394402 3018.0 93.033699 33191.0 95.049026 5167.0 97.00779 11713.0 97.028511 11518.0 100.075844 34381.0 106.99205 17472.0 107.049179 17385.0 110.036308 18175.0 110.858551 2750.0 111.044083 380335.0 115.039307 3401.0 116.01255 19694.0 121.028419 400325.0 123.043823 59745.0 125.002373 35631.0 125.017738 4371.0 125.059891 17576.0 127.039139 27356.0 137.008987 14293.0 137.023453 41406.0 138.031204 106594.0 138.502426 13940.0 139.039001 2672388.0 141.054581 4540.0 146.013855 63655.0 147.507507 5148.0 149.023331 1249501.0 153.054581 762035.0 155.019272 4458.0 157.049225 6068.0 157.521881 3935.0 158.003189 6316.0 160.010986 2755.0 162.978622 2936.0 166.026169 6585.0 167.033844 1512974.0 171.065079 65861.0 171.089233 2820.0 181.049377 251016.0 185.043945 6618.0 199.060013 127748.0 199.180649 35425.0 213.006119 5767.0 240.99939 3824.0 265.492096 3014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119570 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC(=O)c1c(O)cc(O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-4-8(13)9-6(11)2-5(10)3-7(9)12/h2-3,10-12H,4H2,1H3 INCHIAUX=FYRXXSCCOWRCLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119570 SCANS=17135 58.836861 2084.0 60.554531 3257.0 92.403831 2983.0 98.34417 2210.0 125.024452 5648.0 137.024185 9579.0 146.961487 3560.0 152.0112 2927.0 153.055603 11927.0 165.019424 14559.0 181.014313 5624.0 182.022232 32299.0 190.927917 2888.0 197.045563 75574.0 220.976959 32340.0 236.973053 4296.0 248.971481 29380.0 280.997314 20897.0 291.958954 2967.0 313.724182 2505.0 316.958862 4491.0 327.003357 48865.0 340.217133 3016.0 348.988586 3485.0 583.84906 2642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119571 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDROXYPROGESTERONE CAPROATE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119571 SCANS=17136 53.039219 4407.0 55.018341 6047.0 55.054771 5082.0 65.039093 2840.0 67.054619 45530.0 69.070267 23765.0 71.085854 116992.0 71.08992 5320.0 77.081551 3188.0 79.054512 75457.0 81.070107 93708.0 83.049377 82509.0 83.085953 3122.0 85.065247 6323.0 87.077477 2605.0 91.05426 41317.0 91.059433 3041.0 92.36084 3524.0 92.546654 3196.0 93.069923 67383.0 95.049667 3568.0 95.085617 77126.0 97.064827 602017.0 99.08049 71233.0 104.26886 4625.0 105.069931 94106.0 107.049049 6066.0 107.085587 54637.0 109.064789 462766.0 109.101059 17631.0 111.080353 42494.0 116.041817 3071.0 117.069656 25519.0 119.08551 79390.0 121.064873 31503.0 121.101044 25296.0 123.080353 99023.0 128.061996 5513.0 129.06955 22430.0 130.078003 3240.0 131.085358 61971.0 133.101181 57676.0 135.080734 6798.0 135.116516 12395.0 137.096069 4860.0 141.069626 6105.0 142.078003 6320.0 143.085617 61566.0 144.093903 5200.0 145.101105 137060.0 147.080444 13347.0 147.116867 99652.0 148.104248 3304.0 149.096207 17698.0 149.132233 6424.0 155.085556 25731.0 156.09346 5414.0 157.101151 58798.0 158.108139 5445.0 159.116653 71758.0 160.123764 3966.0 161.095963 14484.0 161.132462 35510.0 163.111664 39707.0 163.14772 12597.0 167.085693 6826.0 168.093048 4578.0 169.101044 46116.0 170.108627 6439.0 171.11676 83534.0 173.095734 6450.0 173.132568 60725.0 175.112183 16320.0 175.14798 78301.0 177.12735 19145.0 179.08461 4262.0 179.107452 2905.0 181.100647 15568.0 183.116364 35156.0 184.123657 3859.0 185.132416 44720.0 187.112122 5731.0 187.148483 36625.0 189.127274 7248.0 193.101135 3873.0 195.117233 20942.0 197.132477 36896.0 199.14743 29787.0 201.128006 4285.0 203.142883 7041.0 205.158081 30029.0 209.13269 17644.0 211.147812 44321.0 213.127106 7054.0 213.163773 54351.0 215.143219 3952.0 217.158401 11611.0 221.133911 5292.0 223.147903 3902.0 225.163925 15474.0 229.159409 6514.0 231.173782 23100.0 237.163727 26230.0 238.172653 4561.0 251.178787 15644.0 252.188004 16089.0 253.195129 109040.0 255.174149 21909.0 269.189636 48730.0 270.198303 15640.0 271.205292 338985.0 277.196045 23278.0 295.205292 115827.0 297.068756 2998.0 313.215729 878258.0 331.225677 3922.0 354.241302 3117.0 387.286407 4141.0 429.299683 180735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119572 PEPMASS=451.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HYDROXYPROGESTERONE CAPROATE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C INCHI=InChI=1S/C27H40O4/c1-5-6-7-8-24(30)31-27(18(2)28)16-13-23-21-10-9-19-17-20(29)11-14-25(19,3)22(21)12-15-26(23,27)4/h17,21-23H,5-16H2,1-4H3/t21-,22+,23+,25+,26+,27+/m1/s1 INCHIAUX=DOMWKUIIPQCAJU-LJHIYBGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119572 SCANS=17137 51.189091 2004.0 57.14743 2645.0 95.51902 2337.0 116.97258 2920.0 229.78688 2809.0 335.197723 56230.0 376.22229 4932.0 451.281677 153619.0 469.280243 2542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119573 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119573 SCANS=17138 51.02359 4114.0 66.04689 5230.0 66.746834 3600.0 68.997498 3639.0 69.033783 3495.0 74.096581 3581.0 77.038696 28388.0 78.046753 6018.0 79.054298 15628.0 81.033737 13197.0 81.070343 7249.0 89.038612 91055.0 89.872459 3111.0 91.054413 33998.0 94.041367 35396.0 95.049026 12005.0 103.054207 3345.0 104.290916 3673.0 105.033379 99312.0 106.041008 15256.0 107.048882 18991.0 109.064613 14416.0 117.033142 54833.0 119.048897 6455.0 121.028038 5787.0 122.036057 398155.0 133.028305 3563910.0 134.03598 47027.0 135.044022 18699.0 137.059555 1061238.0 146.974884 5731.0 149.059448 224890.0 150.03096 289323.0 161.023224 47659.0 164.043854 3055.0 165.038116 6215.0 165.054459 262901.0 178.025818 2328690.0 193.049255 6683220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119574 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119574 SCANS=17139 53.039059 4419.0 61.011108 4139.0 64.023453 2784.0 65.613693 2565.0 77.03894 11858.0 78.997208 3156.0 79.05455 5873.0 81.034027 3411.0 84.960007 14427.0 89.03862 30488.0 91.054283 11095.0 92.380669 3180.0 94.041122 20770.0 97.007713 18515.0 104.289581 3017.0 105.033447 43712.0 106.041397 4036.0 107.048859 6162.0 109.065063 3568.0 117.033524 29580.0 118.658546 3899.0 119.049156 3422.0 122.036186 182130.0 125.002563 4692.0 133.028412 1614097.0 134.036057 17066.0 135.043289 5987.0 137.059677 494986.0 137.605667 3185.0 145.140732 2953.0 146.974594 4042.0 147.023163 3628.0 149.059662 101625.0 150.031174 139084.0 161.023178 22591.0 165.034332 13711.0 165.054703 123884.0 178.026001 1113475.0 193.049469 3079860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119575 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119575 SCANS=17140 50.217072 2252.0 73.965721 3571.0 87.105614 2424.0 87.925209 9601.0 92.395157 3796.0 95.013634 5376.0 102.948578 19351.0 103.920197 9900.0 104.026718 576234.0 111.069344 2067.0 120.021332 33702.0 123.008598 27675.0 136.016647 3553.0 140.184708 2564.0 146.938721 9144.0 148.016602 643094.0 176.011551 2197353.0 176.166306 2772.0 179.977463 2299.0 180.00679 49642.0 185.424149 3170.0 191.035065 483161.0 202.551331 2280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119576 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119576 SCANS=17141 66.750359 3747.0 81.496742 2318.0 87.925194 37435.0 95.013847 4930.0 100.097321 2461.0 102.94886 73811.0 103.920273 23135.0 104.026817 589010.0 107.013939 2760.0 110.758087 2444.0 120.0214 29051.0 123.008797 29351.0 132.021881 2903.0 136.017151 3269.0 146.898529 3160.0 146.938797 36097.0 148.016693 855930.0 163.003265 3289.0 176.011612 4378731.0 180.006577 76093.0 181.400955 2694.0 191.035126 850331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119577 PEPMASS=215.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119577 SCANS=17142 74.096542 12913.0 81.478394 1933.0 84.959633 12954.0 92.37809 2520.0 98.97522 2878.0 104.287727 2289.0 104.679604 1964.0 116.985733 2275.0 118.656853 2475.0 147.437439 2296.0 157.976456 2077.0 158.927155 2663.0 176.937546 8735.0 194.94812 3486.0 202.790726 2125.0 215.031143 37133.0 215.124481 7892.0 232.928436 3360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119578 PEPMASS=215.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=scopoletin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119578 SCANS=17143 51.340679 2195.0 54.8396 2244.0 56.96526 133655.0 58.960812 23789.0 61.010941 3262.0 66.744408 2269.0 70.980789 15574.0 71.952347 20768.0 74.096802 10205.0 74.975456 12395.0 76.998962 4484.0 79.016563 4850.0 79.0215 128775.0 79.477417 2841.0 82.400414 2313.0 83.05397 2279.0 84.954781 2478.0 84.959953 17379.0 86.003593 14868.0 92.087357 2289.0 92.379349 2561.0 95.008713 3676.0 99.488167 9637.0 104.287666 3677.0 107.000122 12266.0 108.493553 31974.0 116.005157 38540.0 117.49868 3570.0 119.918777 48181.0 120.530327 2271.0 121.50885 3823.0 123.210274 2570.0 125.008926 2883.0 126.500313 2975.0 134.012344 15198.0 134.513351 2510.0 135.505798 16688.0 136.006973 2891.0 136.973526 4037.0 137.929352 26175.0 142.115234 2531.0 143.0177 125942.0 143.519699 19919.0 144.511108 4237.0 149.02356 2974.0 152.022934 193453.0 152.524826 30708.0 152.954742 2360.0 154.984558 15291.0 155.008148 23453.0 155.940231 14890.0 156.502121 19044.0 157.003372 3834.0 158.927887 5397.0 161.028458 21569.0 164.013931 88167.0 164.046722 35921.0 164.515091 18270.0 165.507614 134554.0 166.008942 25833.0 166.506165 5072.0 173.019348 571228.0 173.520996 130581.0 174.018433 24181.0 174.512909 123702.0 174.983948 5888.0 175.014877 16152.0 175.522003 13969.0 176.023499 2807.0 176.938141 9654.0 177.017303 27443.0 182.024628 139973.0 182.526169 33785.0 183.022827 9646.0 184.527328 46532.0 185.028595 12760.0 186.020248 5349.0 187.929947 3251.0 192.041534 253312.0 193.04538 39948.0 193.533737 3255.0 194.015625 35337.0 194.516922 18165.0 195.016205 5808.0 203.021057 104124.0 203.522812 35659.0 204.021164 4315.0 205.988251 3326.0 214.528488 10221.0 215.031769 34180.0 215.125229 14449.0 223.99913 11012.0 233.983978 13964.0 251.994049 59171.0 252.99733 5250.0 253.996933 2420.0 270.004181 18389.0 311.996857 6078.0 327.02063 3515.0 381.396088 2758.0 424.065674 2964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119579 PEPMASS=464.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-3-9-17(10-4-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)15-5-7-16(24)8-6-15/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=JCQYRYKNJKGRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119579 SCANS=17144 69.033829 377295.0 82.393509 3877.0 89.982117 3378.0 91.054176 7034.0 104.278259 4712.0 104.644417 3151.0 107.693077 3048.0 114.350616 3252.0 117.978523 3274.0 118.065086 35104.0 119.06826 4847.0 137.014938 4831.0 138.010361 2329436.0 138.994644 27730.0 139.991135 5048.0 143.060745 6933.0 147.022598 3504.0 156.020615 20533.0 167.002136 74841.0 179.036163 27718.0 183.414444 3286.0 186.090805 31597.0 187.031723 20816.0 187.095001 7593.0 206.036453 3539794.0 215.026917 44050.0 232.053421 32801.0 233.038361 5076.0 242.035812 4449.0 247.062714 28628.0 259.06427 1016630.0 266.094971 4377.0 327.091797 3767.0 342.956665 3524.0 434.740448 3519.0 464.093262 1132285.0 525.997375 3910.0 564.039124 3660.0 844.576599 4346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119580 PEPMASS=462.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-3-9-17(10-4-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)15-5-7-16(24)8-6-15/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=JCQYRYKNJKGRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119580 SCANS=17145 53.64489 2590.0 57.97522 260531.0 59.26947 2726.0 65.014053 27980.0 65.998138 5535.0 66.756889 2696.0 78.414268 2360.0 92.025177 5633.0 92.395317 5060.0 96.986481 4789.0 155.06163 204697.0 156.0569 64500.0 161.301682 3621.0 187.033325 28790.0 197.039215 6303.0 197.059601 144894.0 198.067413 35702.0 212.027817 3827.0 214.044708 4224.0 223.062546 18573.0 225.078262 109645.0 228.023621 82670.0 230.038757 3538.0 255.034821 630321.0 256.042694 1079816.0 257.050415 289473.0 419.075592 4358.0 438.141266 3477.0 462.07962 83318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119581 PEPMASS=486.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-3-9-17(10-4-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)15-5-7-16(24)8-6-15/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=JCQYRYKNJKGRHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119581 SCANS=17146 50.46595 2727.0 69.033867 61069.0 73.950523 2771.0 89.910088 3502.0 109.655273 2772.0 130.026871 3004.0 138.010391 384934.0 140.007126 3834.0 156.020721 2983.0 179.03743 4358.0 206.03653 228407.0 208.033096 5061.0 208.242599 5678.0 208.26181 5517.0 279.030548 135302.0 280.037964 46060.0 281.046173 100296.0 486.075317 2512134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119582 PEPMASS=356.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(5-hydroxy-7-methyl(4-hydro-1,2,4-triazolo[1,5-a]pyrimi din-6-yl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2c(C)nc3ncnn3c2O)cc1OCC INCHI=InChI=1S/C17H19N5O4/c1-4-25-12-7-6-11(8-13(12)26-5-2)15(23)21-14-10(3)20-17-18-9-19-22(17)16(14)24/h6-9,24H,4-5H2,1-3H3,(H,21,23) INCHIAUX=WSEYCFRTHRBUAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119582 SCANS=17147 58.92791 2339.0 61.873009 2791.0 66.005508 5661.0 66.009369 143193.0 66.758743 2873.0 77.339767 2589.0 89.654716 2486.0 93.020737 4810.0 94.004501 144667.0 104.310608 3062.0 107.036102 3876.0 120.043983 3733.0 121.015411 33058.0 136.038666 15128.0 136.241638 4792.0 146.036041 3054.0 149.046768 12604.0 158.008713 3794.0 162.04213 16746.0 163.04985 1572487.0 164.057632 140325.0 174.04184 106380.0 190.037079 71608.0 204.031189 3656.0 215.597366 2612.0 226.072632 10621.0 227.058701 5163.0 252.052429 5229.0 254.068344 33673.0 255.052536 5001.0 266.068817 5786.0 270.062347 12265.0 280.046875 19487.0 284.079285 40851.0 294.064178 34533.0 298.058411 59782.0 310.092834 2887.0 312.032654 6812.0 312.073853 206771.0 326.089417 22850.0 327.09726 20942.0 356.136566 1146398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119583 PEPMASS=358.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(5-hydroxy-7-methyl(4-hydro-1,2,4-triazolo[1,5-a]pyrimi din-6-yl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2c(C)nc3ncnn3c2O)cc1OCC INCHI=InChI=1S/C17H19N5O4/c1-4-25-12-7-6-11(8-13(12)26-5-2)15(23)21-14-10(3)20-17-18-9-19-22(17)16(14)24/h6-9,24H,4-5H2,1-3H3,(H,21,23) INCHIAUX=WSEYCFRTHRBUAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119583 SCANS=17148 53.039349 4953.0 67.017998 3304.0 68.997414 24957.0 71.013206 64109.0 77.375214 3847.0 77.780762 2712.0 81.033852 77668.0 81.070396 3156.0 91.054527 10545.0 107.012863 13423.0 109.028458 48602.0 109.065331 4741.0 113.023354 5805.0 125.023308 4184.0 127.038857 57625.0 136.175766 3063.0 137.023483 2501469.0 137.034241 181457.0 155.070114 3635.0 165.054703 2022190.0 185.577957 3016.0 193.086014 2841949.0 228.089767 3463.0 283.069916 30758.0 284.077332 13698.0 296.077362 18491.0 312.107605 22167.0 335.076935 7374.0 340.140167 116399.0 358.150635 19413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119584 PEPMASS=380.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(5-hydroxy-7-methyl(4-hydro-1,2,4-triazolo[1,5-a]pyrimi din-6-yl))carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2c(C)nc3ncnn3c2O)cc1OCC INCHI=InChI=1S/C17H19N5O4/c1-4-25-12-7-6-11(8-13(12)26-5-2)15(23)21-14-10(3)20-17-18-9-19-22(17)16(14)24/h6-9,24H,4-5H2,1-3H3,(H,21,23) INCHIAUX=WSEYCFRTHRBUAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119584 SCANS=17149 50.474758 2752.0 74.180473 2799.0 78.670143 2344.0 81.033707 4309.0 137.023392 76871.0 137.034119 9390.0 157.976425 3712.0 165.054672 45988.0 193.086182 66488.0 228.046951 11174.0 264.69342 3528.0 283.071198 13577.0 284.078552 3712.0 296.076996 5464.0 311.979919 3043.0 312.108795 4612.0 340.139008 23573.0 380.132629 3776704.0 398.142639 43990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119585 PEPMASS=713.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(5-hydroxy-7-methyl(4-hydro-1,2,4-triazolo[1,5-a]pyrimi din-6-yl))carboxamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=Nc2c(C)nc3ncnn3c2O)cc1OCC INCHI=InChI=1S/C17H19N5O4/c1-4-25-12-7-6-11(8-13(12)26-5-2)15(23)21-14-10(3)20-17-18-9-19-22(17)16(14)24/h6-9,24H,4-5H2,1-3H3,(H,21,23) INCHIAUX=WSEYCFRTHRBUAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119585 SCANS=17150 61.67514 3739.0 61.993561 3145.0 66.009354 20505.0 82.413612 3141.0 92.398666 3596.0 94.004448 19943.0 104.306282 5494.0 163.050186 329379.0 164.058014 23313.0 174.041733 15119.0 182.623444 3317.0 190.037186 19670.0 238.327347 3110.0 284.079132 4585.0 294.064392 4339.0 298.057556 19653.0 312.074524 66112.0 336.577423 2946.0 356.136688 325206.0 424.601318 3585.0 540.000671 3082.0 548.752563 3186.0 635.984558 3320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119586 PEPMASS=403.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-3-(trifluoromethyl)(2H-3,4,5,6,7,3a-hexahydroindazol-2-yl) 3,4,5-tri methoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc(OC)c1OC INCHI=InChI=1S/C18H21F3N2O5/c1-26-13-8-10(9-14(27-2)15(13)28-3)16(24)23-17(25,18(19,20)21)11-6-4-5-7-12(11)22-23/h8-9,11,25H,4-7H2,1-3H3 INCHIAUX=ZAGYMEMGJYEJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119586 SCANS=17151 51.02354 3960.0 51.867599 2539.0 53.03648 4596.0 53.039082 73208.0 55.054451 2549.0 57.707779 2638.0 58.857601 2867.0 65.038948 35189.0 66.046623 5083.0 67.018341 3130.0 67.054657 13793.0 69.033836 11464.0 71.049431 6957.0 75.044167 11817.0 77.038582 3201.0 78.046692 5137.0 79.054512 181199.0 81.033737 125684.0 81.070137 91524.0 83.049316 7188.0 85.028526 7050.0 91.054268 12825.0 92.025658 3619.0 93.033493 10910.0 94.041473 21017.0 94.633003 2818.0 95.049248 38351.0 96.056992 89871.0 99.0438 3009.0 104.281754 3261.0 105.033524 3418.0 105.045326 3400.0 106.041603 3715.0 107.048973 15580.0 108.056908 34155.0 109.028137 24326.0 109.064758 140977.0 111.044258 5007.0 111.080498 36090.0 113.023048 24790.0 113.059593 26508.0 121.02816 22539.0 122.036118 116694.0 123.043716 11692.0 124.051842 204681.0 125.059471 3230.0 127.036636 4580.0 128.046768 41186.0 137.023071 53442.0 139.039734 5421.0 139.075287 301045.0 141.018158 44705.0 141.055359 3260.0 143.07016 17280.0 151.038696 58810.0 152.046661 440876.0 156.041519 84051.0 167.033463 18233.0 167.068985 4553.0 170.058014 2784.0 180.041626 18065.0 184.03627 31701.0 185.080673 19372.0 195.065079 3288296.0 196.069412 2869.0 218.294022 3471.0 402.217133 3027.0 403.245056 3112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119587 PEPMASS=385.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-3-(trifluoromethyl)(2H-3,4,5,6,7,3a-hexahydroindazol-2-yl) 3,4,5-tri methoxyphenyl ketone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc(OC)c1OC INCHI=InChI=1S/C18H21F3N2O5/c1-26-13-8-10(9-14(27-2)15(13)28-3)16(24)23-17(25,18(19,20)21)11-6-4-5-7-12(11)22-23/h8-9,11,25H,4-7H2,1-3H3 INCHIAUX=ZAGYMEMGJYEJHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119587 SCANS=17152 50.015659 3008.0 51.02338 2881.0 53.03907 68177.0 55.018211 3039.0 57.390202 2894.0 65.038948 19977.0 66.04673 11975.0 67.054466 10009.0 69.033897 3172.0 78.046722 10131.0 79.054489 85586.0 81.033737 103425.0 81.070099 41533.0 82.847397 2634.0 83.049202 3278.0 92.025711 5029.0 93.03334 4421.0 94.041183 16469.0 95.049248 27128.0 96.056976 51082.0 99.044243 4266.0 105.044632 3319.0 107.012489 4031.0 107.79261 2828.0 108.057083 18276.0 109.028137 20084.0 109.064697 59440.0 111.080353 13624.0 113.023422 3459.0 113.05957 11681.0 121.028481 22329.0 122.036179 66411.0 124.051811 95413.0 128.046646 14386.0 137.023163 45763.0 139.065781 2283.0 139.07518 112406.0 141.018127 13578.0 151.039108 27669.0 152.0466 194394.0 156.041885 24336.0 184.036392 12013.0 185.080872 4192.0 195.065048 1268379.0 211.885391 2439.0 329.957916 2710.0 360.371216 3293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119588 PEPMASS=396.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=benzo[d]furan-2-yl-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C25H17NO4/c1-15-12-18(26-24(27)23-14-17-7-3-4-8-21(17)29-23)10-11-19(15)20-13-16-6-2-5-9-22(16)30-25(20)28/h2-14H,1H3,(H,26,27) INCHIAUX=MPBPMDGZIQBQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119588 SCANS=17153 50.151821 3737.0 60.511051 3169.0 63.023239 5031.0 65.039009 13431.0 71.45784 3390.0 77.038643 7098.0 79.404633 3476.0 84.929817 3145.0 89.038597 507586.0 91.054207 392841.0 107.049088 27216.0 115.053787 3360.0 119.048897 139145.0 121.027641 27018.0 131.048965 33288.0 132.044754 6171.0 133.028229 8172.0 144.044052 46575.0 145.028152 2964163.0 156.044281 41352.0 159.043716 8145.0 163.039612 4706.0 165.069504 66442.0 166.077469 4668.0 167.085236 83761.0 177.070221 16897.0 178.07724 155583.0 178.094162 5820.0 179.085159 187020.0 181.064636 6547.0 182.07251 27839.0 189.069107 59776.0 190.07756 87023.0 191.085831 58176.0 192.056351 6730.0 193.08786 24452.0 194.076187 5314.0 194.095901 128014.0 195.080109 55957.0 197.095734 74352.0 204.080109 50768.0 205.064529 48801.0 205.086212 7612.0 206.075043 8451.0 206.095963 58633.0 207.082397 103076.0 210.067459 8072.0 216.080292 22405.0 219.066437 27631.0 220.051559 3998.0 220.075989 4064.0 222.090622 265691.0 223.074722 133737.0 232.075043 49583.0 233.058624 16738.0 233.084091 12370.0 234.066895 21023.0 234.090652 190949.0 235.075577 670568.0 246.092407 6512.0 247.098724 4054.0 249.078049 6847.0 250.085541 1030459.0 253.085953 19708.0 256.07486 13576.0 257.082886 7840.0 259.062622 4009.0 260.07016 20559.0 262.084839 7349.0 265.097931 3475.0 272.067719 3460.0 275.092987 5068.0 278.080292 224480.0 291.104218 5754.0 294.127716 7201.0 296.10672 4166.0 301.088379 4424.0 304.11026 4328.0 306.091492 5266.0 307.096985 31850.0 319.097412 8201.0 320.107178 6821.0 321.112885 6777.0 322.121277 35121.0 323.674255 3625.0 325.108673 13140.0 332.105408 5239.0 335.092316 23462.0 340.133667 7674.0 349.110016 5674.0 350.117279 68887.0 353.10611 6694.0 361.108002 14460.0 363.093109 4008.0 368.128906 23481.0 378.111145 172298.0 386.122345 3582.0 396.121857 3355829.0 414.132935 50995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119589 PEPMASS=418.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=benzo[d]furan-2-yl-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C25H17NO4/c1-15-12-18(26-24(27)23-14-17-7-3-4-8-21(17)29-23)10-11-19(15)20-13-16-6-2-5-9-22(16)30-25(20)28/h2-14H,1H3,(H,26,27) INCHIAUX=MPBPMDGZIQBQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119589 SCANS=17154 59.848389 2653.0 63.076569 2799.0 82.411324 3609.0 86.781227 2819.0 110.165031 2824.0 136.227249 3577.0 157.101486 3262.0 415.898041 4960.0 417.096039 6175.0 418.103729 6205948.0 420.323792 4947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119590 PEPMASS=394.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=benzo[d]furan-2-yl-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C25H17NO4/c1-15-12-18(26-24(27)23-14-17-7-3-4-8-21(17)29-23)10-11-19(15)20-13-16-6-2-5-9-22(16)30-25(20)28/h2-14H,1H3,(H,26,27) INCHIAUX=MPBPMDGZIQBQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119590 SCANS=17155 55.167568 3535.0 73.317291 2236.0 76.816597 2618.0 92.413063 4528.0 93.034309 4757.0 101.008392 2560.0 101.952042 4507.0 107.022667 2485.0 107.050369 20779.0 117.034531 2159177.0 130.041626 2512.0 133.029465 6558.0 136.260101 2924.0 145.941422 4107.0 158.033401 2569.0 161.024185 29103.0 172.040649 27576.0 199.710693 2963.0 232.076874 26075.0 248.070938 29667.0 258.056274 15219.0 260.071381 13442.0 274.050568 11812.0 276.06665 125683.0 366.115173 5828.0 393.984192 12561.0 394.108459 437621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119591 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',4'-DIHYDROXYACETOPHENONE CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119591 SCANS=17156 52.849991 2655.0 62.21172 2790.0 63.002838 12160.0 65.002747 20722.0 65.039307 891962.0 66.743698 2767.0 67.018547 32420.0 73.952919 3834.0 79.054893 6739.0 89.039383 13539.0 91.018883 779455.0 93.03447 4739.0 95.050148 6264.0 104.289124 4508.0 105.034592 3940.0 106.993446 26898.0 107.01384 11678.0 107.050346 544258.0 108.021889 29175.0 109.029587 1510755.0 122.959282 3862.0 123.045097 42414.0 133.029678 204325.0 135.009018 864614.0 136.016876 17334.0 142.461868 2837.0 149.711136 2306.0 151.040283 4153040.0 153.019531 320323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119592 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-DIHYDROXYACETOPHENONE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119592 SCANS=17157 65.039146 53911.0 67.742851 59801.0 79.054893 260731.0 92.356339 74433.0 107.049522 6841718.0 111.044388 674218.0 135.044128 10117181.0 150.889877 67071.0 153.054672 21280248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119593 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-DIHYDROXYACETOPHENONE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119593 SCANS=17158 53.039101 5071.0 56.96521 11655.0 70.942123 56146.0 70.958237 26592.0 79.021408 2871.0 79.054413 28412.0 82.385559 3865.0 83.049393 4677.0 84.9599 4664.0 88.952667 20308.0 88.968277 3923.0 88.990097 2831.0 93.069679 2641.0 95.049492 4704.0 99.213631 2705.0 102.021782 4277.0 104.264954 2517.0 107.000778 2664.0 107.04908 621043.0 111.043991 72972.0 111.968231 51161.0 111.98423 4337.0 129.978958 23774.0 130.016663 4362.0 135.043976 1325850.0 153.05455 3160344.0 226.551926 2537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119594 PEPMASS=135.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4'-DIHYDROXYACETOPHENONE CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(O)cc1O INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3 INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119594 SCANS=17159 53.03907 19165.0 56.942791 2152.0 56.96524 32332.0 72.937431 3515.0 74.7183 2122.0 79.054443 25503.0 81.253227 1843.0 92.775291 2421.0 94.584717 2060.0 95.049171 3518.0 107.049072 191072.0 130.850784 1867.0 134.978516 3477.0 135.043915 50396.0 147.043991 1929.0 149.98407 1919.0 152.989716 4846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119595 PEPMASS=263.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119595 SCANS=17160 51.003479 2298.0 55.018459 3982.0 57.033958 12093.0 69.034126 3186.0 69.917442 2949.0 71.013367 16013.0 71.049881 2968.0 79.055107 5831.0 81.034416 2978.0 83.050003 16467.0 85.02932 3168.0 87.942863 2495.0 92.388741 2432.0 93.070793 3075.0 95.050102 10085.0 97.029373 32315.0 97.066277 2424.0 107.050163 10783.0 108.021057 3230.0 108.058006 13569.0 109.029579 27733.0 109.065773 17807.0 111.045082 37921.0 111.081779 5209.0 113.061119 23026.0 119.086967 23327.0 120.057716 2845.0 121.065643 15187.0 122.037407 59389.0 123.04525 4706.0 123.081383 22522.0 125.06073 67256.0 135.082169 18717.0 136.052917 109273.0 137.060822 31448.0 137.096939 4130.0 138.068481 78471.0 139.076447 103514.0 140.210175 2257.0 147.081711 5038.0 148.052994 45760.0 149.060654 16342.0 151.076492 232935.0 152.047684 22689.0 152.084335 181251.0 153.092361 26302.0 159.117783 18036.0 159.550674 2883.0 161.097229 30207.0 163.076553 52827.0 167.070999 11700.0 170.058228 4968.0 171.082199 10454.0 175.07637 5392.0 175.834595 2803.0 176.929245 9292.0 183.11702 3080.0 185.09726 18847.0 186.105896 4999.0 188.083939 12079.0 189.092331 49166.0 196.074417 3333.0 201.128738 120040.0 203.107925 180204.0 204.115738 243174.0 216.922592 11888.0 219.13916 333405.0 236.105453 2898.0 262.92691 3035.0 263.128876 234124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119596 PEPMASS=287.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119596 SCANS=17161 50.75053 2434.0 66.741699 3153.0 70.390602 2615.0 90.458321 2448.0 92.374863 2491.0 104.284409 2762.0 119.241837 2252.0 168.7995 2667.0 186.936111 4351.0 220.913071 2461.0 245.930252 3335.0 263.904236 14949.0 263.940552 10453.0 269.113708 9465.0 287.124786 2678224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119597 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119597 SCANS=17162 50.015591 5845.0 50.47023 3333.0 53.039101 5621.0 54.10751 3857.0 55.018299 15403.0 55.054668 41605.0 57.034019 5340.0 57.070381 25139.0 59.049599 19449.0 65.038933 135859.0 66.046761 3939.0 67.018044 4904.0 67.05455 105845.0 67.058411 5636.0 68.997459 21594.0 69.033791 489238.0 69.070251 30518.0 71.0494 6452.0 71.952179 3487.0 73.080002 3343.0 74.921852 3668.0 77.038811 5217.0 79.054398 206039.0 81.033867 15223.0 81.070038 218451.0 82.403664 4392.0 83.049294 509678.0 83.085602 15683.0 85.028687 7733.0 85.065002 7175.0 87.044144 13969.0 91.054237 396722.0 93.033417 122961.0 93.069878 349097.0 95.049149 110183.0 95.085403 41114.0 97.028328 148875.0 97.035583 3830.0 97.064857 31317.0 99.043999 5304.0 103.054123 24850.0 105.033707 5329.0 105.06974 339651.0 106.041473 4433.0 106.077469 6803.0 107.049179 48944.0 107.085373 395446.0 108.056427 11871.0 109.028267 344464.0 109.064682 258447.0 109.101128 69715.0 110.072647 6783.0 111.043808 121312.0 111.080223 34373.0 113.059578 4979.0 115.05397 80463.0 116.061867 19058.0 117.069656 268487.0 119.04908 21460.0 119.085373 464812.0 120.092796 6446.0 121.028259 65844.0 121.064621 405912.0 121.100983 166685.0 122.072533 23175.0 122.10952 4286.0 123.043777 21923.0 123.080132 57388.0 124.087982 3645.0 125.059563 21423.0 125.096489 6487.0 127.075493 4718.0 128.061691 77226.0 129.069687 146883.0 130.078003 46287.0 131.049332 8717.0 131.085373 498651.0 132.056763 68531.0 132.093445 4664.0 133.06517 31991.0 133.075287 4588.0 133.101044 253553.0 134.072433 3850.0 135.043655 9042.0 135.080246 721231.0 135.116852 16857.0 136.088623 15951.0 137.059494 110495.0 137.070374 3738.0 137.095886 90999.0 139.038605 39783.0 139.076202 4323.0 141.069778 55709.0 142.077652 70344.0 143.085373 287575.0 144.057159 17373.0 144.09314 288953.0 145.064606 291365.0 145.100937 315645.0 146.072571 31506.0 147.080063 107622.0 147.116287 4185.0 148.051178 7317.0 148.087982 5996.0 149.059891 30237.0 149.095871 560210.0 150.103745 79123.0 151.074921 16705.0 151.111343 91202.0 153.069397 54865.0 153.090454 29822.0 154.077698 31566.0 155.062439 4353.0 155.085373 146529.0 156.093536 33353.0 157.064423 35637.0 157.100998 100319.0 158.0728 64843.0 158.10881 404925.0 159.006729 6094.0 159.065186 8198.0 159.080338 281458.0 159.116577 665297.0 160.088013 122028.0 161.060196 3974.0 161.095688 106880.0 161.13295 8642.0 163.075119 411680.0 163.110535 57078.0 165.070694 6092.0 165.090683 40962.0 167.085526 25297.0 168.093002 139415.0 169.100998 68401.0 170.073761 4453.0 170.108643 120969.0 170.123779 7358.0 171.080078 206895.0 171.115799 33753.0 172.087936 483232.0 173.060257 40236.0 173.095932 631554.0 173.132141 723454.0 174.066483 9115.0 175.075089 41405.0 175.111664 7959.0 175.148468 7481.0 177.090302 16856.0 177.126984 19116.0 178.077545 22387.0 181.064423 51211.0 181.100494 9082.0 183.097977 8457.0 183.116577 216943.0 184.125458 4266.0 185.095657 48510.0 185.132172 53574.0 186.103622 667568.0 187.111404 2237348.0 188.083542 4376.0 188.118866 8155.0 189.090637 68091.0 189.127991 5371.0 191.069885 703313.0 191.142899 7028.0 193.100967 39278.0 195.080093 21761.0 196.087921 144419.0 199.075333 63056.0 199.109848 4277.0 201.127014 1272787.0 203.142807 37641.0 205.087997 7005.0 205.12175 176568.0 211.111328 204715.0 213.090881 9044.0 214.09819 79860.0 219.137497 141175.0 229.121857 1586209.0 247.132294 2006098.0 259.670563 3553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119598 PEPMASS=263.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119598 SCANS=17163 55.1861 2209.0 57.034019 3665.0 66.218597 2514.0 71.013206 5165.0 71.049477 2172.0 73.966797 2063.0 79.055038 3501.0 83.049767 5060.0 93.070732 2501.0 95.049332 2928.0 97.029266 15413.0 101.253647 2563.0 107.049942 5010.0 108.021347 5777.0 108.057892 3318.0 109.029182 11802.0 109.065536 11657.0 111.045197 25911.0 113.06044 12223.0 115.976349 2443.0 119.08654 16340.0 121.065514 9950.0 122.037247 33541.0 123.044563 3318.0 123.081253 13007.0 125.060463 34633.0 135.045242 2190.0 135.081467 5775.0 136.052841 56074.0 137.060684 14055.0 137.797943 2547.0 138.068359 32503.0 139.076309 51076.0 148.052856 22515.0 149.060532 12275.0 150.032181 3316.0 151.076172 124156.0 152.047546 12205.0 152.083939 91857.0 153.092209 16259.0 159.117645 13021.0 161.096725 14729.0 163.075882 25555.0 167.071289 4504.0 170.05835 3400.0 171.082001 2695.0 175.110565 2901.0 185.096771 13853.0 188.083801 10900.0 189.091675 32673.0 201.128113 60265.0 203.107529 106865.0 204.115143 146265.0 215.330124 2453.0 219.101196 9439.0 219.138596 185343.0 245.115433 3113.0 249.075607 2291.0 263.128448 174542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119599 PEPMASS=287.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119599 SCANS=17164 50.988731 2378.0 122.313271 2493.0 139.304947 2592.0 218.275711 2523.0 263.904877 17270.0 269.114685 13791.0 287.124786 3452248.0 305.135254 6086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119600 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119600 SCANS=17165 52.828281 2637.0 53.036758 2737.0 53.039021 23151.0 55.018311 4334.0 55.054668 18825.0 57.07024 4921.0 57.653461 2535.0 59.049591 3687.0 63.877399 2505.0 65.039047 38879.0 67.054649 34959.0 68.997498 3849.0 69.033829 142512.0 69.070229 6532.0 79.054413 67324.0 81.03421 2981.0 81.070053 63544.0 83.049316 138988.0 83.054893 6329.0 86.626823 2813.0 91.054237 114472.0 91.104767 2587.0 92.389008 3254.0 93.033417 38364.0 93.069908 101241.0 95.04908 30924.0 95.08532 13292.0 97.028381 50484.0 97.064957 5440.0 103.054283 12480.0 105.069794 101886.0 107.049103 16161.0 107.085411 120375.0 109.028267 93452.0 109.064713 72206.0 109.101112 19191.0 111.043991 40528.0 111.080299 11636.0 115.054207 22858.0 116.062263 3650.0 117.069687 87673.0 119.085373 132139.0 121.028397 24051.0 121.064667 112344.0 121.074547 4147.0 121.101051 46716.0 122.072868 3211.0 123.044403 3787.0 123.080223 15044.0 128.061829 21231.0 129.069717 42646.0 130.077499 19081.0 131.085342 132722.0 132.057068 21151.0 133.06485 6224.0 133.101028 66413.0 135.080246 217170.0 135.116959 4326.0 137.059753 20356.0 137.095642 23432.0 139.0392 13321.0 141.069702 17281.0 142.077454 22287.0 143.085312 82195.0 144.09314 93780.0 145.064682 79911.0 145.100891 81928.0 146.072754 13885.0 147.080322 23943.0 148.052048 3422.0 148.087265 3624.0 149.059875 6829.0 149.095917 147978.0 150.103943 22694.0 151.07547 3253.0 151.111862 23200.0 153.056015 3087.0 153.069427 20201.0 153.091003 4955.0 154.07695 4667.0 155.085312 44192.0 156.093552 12581.0 157.064423 5800.0 157.100693 27681.0 158.07312 19471.0 158.108704 106338.0 159.080307 77850.0 159.116592 186176.0 160.088181 40231.0 161.096283 30493.0 163.075134 113977.0 163.111008 17357.0 163.126831 2957.0 165.090668 6541.0 167.084137 4077.0 168.093384 38432.0 169.101089 22258.0 170.109039 34152.0 171.080093 59976.0 171.116852 11455.0 172.087982 139418.0 173.059509 12102.0 173.095932 191973.0 173.132095 177330.0 173.149155 6379.0 175.075058 6712.0 181.064102 15718.0 183.116821 52704.0 185.09581 16679.0 185.131943 16278.0 186.084473 6485.0 186.103622 192582.0 187.111435 640365.0 188.120758 3756.0 189.090561 16784.0 191.069901 213835.0 193.100449 5827.0 196.087921 44075.0 199.074692 14464.0 201.127045 344620.0 203.142868 5973.0 205.121826 42943.0 211.111435 55070.0 214.098511 19229.0 219.137894 41942.0 229.121872 418691.0 247.132309 556721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119601 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119601 SCANS=17166 53.039059 6787.0 55.018349 12592.0 55.054611 38339.0 57.07029 96205.0 59.04953 68947.0 65.038887 34597.0 67.054558 102570.0 68.997414 56586.0 69.033783 138608.0 69.070229 19205.0 71.049431 7267.0 79.054428 128304.0 81.033592 4350.0 81.070084 63219.0 83.012909 12466.0 83.049271 337873.0 83.085487 28683.0 85.028526 32542.0 85.064949 19162.0 87.044197 3952.0 91.05423 188314.0 91.060677 6881.0 93.033379 32544.0 93.069862 241254.0 95.049156 97252.0 95.08551 59251.0 97.028191 27062.0 97.064613 67802.0 99.043991 3778.0 102.192787 3424.0 103.054161 14631.0 105.069748 157863.0 107.04921 31615.0 107.08535 439859.0 109.028374 29967.0 109.064651 188746.0 109.100983 50887.0 111.043907 138345.0 111.080254 150016.0 111.088989 4541.0 113.023239 16547.0 113.059502 137949.0 113.138367 3358.0 115.054031 43737.0 116.061707 3985.0 117.069672 195064.0 119.048897 6891.0 119.059792 4750.0 119.085373 254914.0 121.028358 40069.0 121.06459 377810.0 121.100899 79328.0 122.072197 6376.0 123.044144 34379.0 123.080208 98867.0 124.052383 3632.0 125.059387 18509.0 125.095978 79144.0 127.074997 5121.0 128.061996 15170.0 129.06958 21310.0 130.07782 6572.0 131.048813 4813.0 131.085373 101054.0 133.064438 20019.0 133.101242 57243.0 135.043823 16949.0 135.080215 778475.0 135.116425 83476.0 137.059189 20257.0 137.095917 43220.0 139.038818 47592.0 139.075119 29245.0 141.06958 6465.0 142.077164 18746.0 143.085297 42627.0 144.093048 36170.0 145.06456 162905.0 145.100876 77009.0 146.072495 7405.0 147.080292 66252.0 149.059525 68544.0 149.095978 78108.0 149.108887 2933.0 149.132217 4470.0 150.102554 3740.0 151.07515 104227.0 153.054947 5659.0 153.06871 8797.0 153.090851 158046.0 154.076797 3418.0 155.084976 15757.0 155.106033 4075.0 156.092926 5761.0 157.066544 3834.0 157.100891 20509.0 158.07222 7261.0 158.10878 53395.0 159.079849 45463.0 159.116501 134732.0 160.087982 29082.0 161.059799 6246.0 161.096069 69835.0 161.132233 11965.0 163.075058 451071.0 163.110764 62620.0 165.090851 59627.0 167.069855 7018.0 168.093002 19854.0 169.100739 12462.0 170.108246 21346.0 171.079498 25718.0 171.115646 5437.0 172.087921 68483.0 173.058746 23622.0 173.095871 46301.0 173.132156 110800.0 174.068008 5156.0 175.147095 4283.0 177.089935 14396.0 177.127075 66507.0 181.066925 5465.0 181.085541 170349.0 183.116028 27800.0 185.131958 27280.0 186.103607 72643.0 187.111389 229174.0 189.090225 24091.0 191.06987 116417.0 196.088013 13936.0 199.075104 4034.0 201.12706 171154.0 203.142471 24543.0 205.121887 194635.0 207.101135 19024.0 209.08046 376794.0 211.111038 24374.0 214.098602 5868.0 219.137726 130942.0 229.09552 5738.0 229.121918 221826.0 247.132233 597660.0 250.106003 5918.0 265.142761 1158833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119602 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119602 SCANS=17167 53.039021 10691.0 55.018318 11004.0 55.054668 19253.0 57.070309 59835.0 59.049549 51020.0 62.219349 2684.0 65.038811 27096.0 67.054611 62567.0 68.997421 36884.0 69.033859 80678.0 69.070183 13485.0 71.049431 3920.0 75.693451 3690.0 79.049744 4242.0 79.054482 89155.0 81.070137 47178.0 83.012947 4450.0 83.0438 6381.0 83.049332 170736.0 83.085701 16385.0 85.028442 23061.0 85.064919 12736.0 91.054237 115456.0 93.033577 29089.0 93.063263 4564.0 93.069946 129705.0 95.049133 66189.0 95.085609 39593.0 97.028389 4909.0 97.064789 39104.0 97.100471 3270.0 97.758942 2860.0 103.053818 6441.0 105.069771 92785.0 107.049057 17637.0 107.085411 280901.0 109.028236 13092.0 109.064751 123937.0 109.101143 33428.0 111.044006 80409.0 111.080307 101690.0 113.023216 15433.0 113.059723 76238.0 115.054153 28662.0 117.06971 143847.0 117.079132 6695.0 119.085457 179568.0 119.095032 6434.0 121.028427 20462.0 121.064667 227592.0 121.101112 50586.0 122.072929 5264.0 123.043892 15162.0 123.080391 57494.0 125.059769 11931.0 125.095993 51816.0 128.061508 6115.0 129.069702 12378.0 130.077255 4462.0 131.085388 53116.0 133.064545 12353.0 133.101227 39438.0 135.080307 488158.0 135.116501 54232.0 137.059631 4755.0 137.095993 24039.0 139.038849 33510.0 139.075165 17963.0 142.077606 5668.0 143.085205 28506.0 144.092621 20411.0 145.064606 92060.0 145.100891 52626.0 146.072876 7080.0 147.080399 33352.0 147.116745 4061.0 149.059723 45914.0 149.095749 48353.0 149.132675 4087.0 151.075165 71845.0 153.090927 81771.0 153.127045 3392.0 155.071167 4336.0 155.084671 10306.0 156.093887 3166.0 157.100739 12215.0 158.072769 3373.0 158.108643 27124.0 159.081192 26583.0 159.116562 86531.0 160.087891 16771.0 161.059097 3723.0 161.095703 46847.0 161.131653 4453.0 163.075211 273803.0 163.111038 45472.0 165.090454 35543.0 167.069351 4156.0 168.092255 5230.0 170.109024 17109.0 171.080383 11052.0 172.087585 34913.0 173.059082 17623.0 173.096741 28584.0 173.132294 64259.0 177.090271 7109.0 177.127167 46703.0 181.085678 105825.0 183.11618 14009.0 185.131836 17219.0 186.103806 40170.0 187.111511 119009.0 189.090759 17188.0 191.070343 67122.0 191.142349 3600.0 196.088608 3017.0 201.126907 87876.0 203.142807 17242.0 205.122009 111987.0 207.10199 13981.0 209.080521 237508.0 211.111847 13998.0 219.137665 71161.0 227.090515 4621.0 229.121918 98611.0 247.132431 299527.0 265.142883 795477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119603 PEPMASS=527.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119603 SCANS=17168 54.144291 2790.0 57.03413 4791.0 70.915367 2755.0 71.013573 15036.0 81.034393 2807.0 83.049896 5844.0 92.391777 3035.0 93.070953 3545.0 97.029411 27635.0 107.050301 3627.0 108.057907 6824.0 109.02961 18346.0 109.065887 13743.0 111.045067 32909.0 113.060707 25444.0 119.086487 15057.0 121.065727 6330.0 122.037048 34679.0 123.044533 5385.0 123.081886 18723.0 125.060783 40036.0 135.081787 14309.0 136.052872 55311.0 137.060898 23677.0 138.068619 79726.0 138.079437 4400.0 139.076584 111855.0 148.053024 31805.0 149.06073 14541.0 151.076553 244270.0 152.048431 22689.0 152.084366 145979.0 153.092239 48476.0 159.118149 19045.0 161.096741 20559.0 163.076675 46189.0 163.113663 2988.0 167.071381 13523.0 170.059906 3352.0 175.076218 4531.0 185.098541 5922.0 189.092361 17103.0 199.136414 2928.0 201.128738 91102.0 203.108109 66588.0 204.115799 185353.0 219.139297 210817.0 236.105972 3099.0 263.129059 492278.0 440.474548 2879.0 461.582794 2937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119604 PEPMASS=527.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ABSCISIC ACID CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O INCHI=InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7- INCHIAUX=JLIDBLDQVAYHNE-LXGGSRJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119604 SCANS=17169 60.951679 2289.0 64.973686 2718.0 71.013603 3463.0 86.676758 2881.0 89.742233 2729.0 97.029457 12846.0 106.14872 2347.0 108.057961 3632.0 109.029251 6442.0 109.066147 3320.0 111.045158 5952.0 111.640907 2796.0 113.060638 11033.0 119.086067 5444.0 122.037483 14509.0 123.081032 9645.0 125.060791 18052.0 136.052246 24768.0 137.060928 10464.0 138.068085 31952.0 139.075928 44623.0 148.053116 11028.0 149.060425 3883.0 151.075943 98991.0 151.08963 3555.0 152.047699 12623.0 152.083694 56435.0 153.091446 18151.0 159.117371 2882.0 161.09761 5268.0 163.076614 17381.0 167.072083 2878.0 189.092087 6299.0 201.128128 29248.0 203.107101 26583.0 204.115128 86315.0 207.79982 5681.0 207.822952 7458.0 219.138657 89852.0 219.162613 3450.0 263.12851 232412.0 303.446228 3907.0 314.237549 2973.0 356.534943 2725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119605 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitri le CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1 INCHI=InChI=1S/C16H16N4O3/c1-8-13-14(9-4-10(21-2)6-11(5-9)22-3)12(7-17)15(18)23-16(13)20-19-8/h4-6,14H,18H2,1-3H3,(H,19,20) INCHIAUX=BTSYQAFRWYWCHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119605 SCANS=17170 54.869991 2512.0 57.045071 14873.0 62.834831 2584.0 74.243141 2476.0 75.044258 3937.0 84.044456 5631.0 84.959572 4210.0 91.054192 34906.0 92.383217 3393.0 99.055122 36035.0 105.044983 3140.0 109.06427 4244.0 111.055077 33102.0 111.138557 2757.0 115.054108 2720.0 120.056038 3223.0 124.050583 14803.0 128.760025 2655.0 133.051987 2938.0 133.064789 3493.0 136.217331 3745.0 137.059341 35967.0 139.075012 3830.0 142.063873 4363.0 145.052658 2724.0 145.064606 14323.0 146.059387 3296.0 147.079636 3307.0 148.051636 6160.0 149.022949 13982.0 150.066223 3493.0 153.276657 2875.0 157.039322 23654.0 157.052185 12728.0 158.059769 4068.0 159.079956 3527.0 160.075165 14864.0 161.058868 3896.0 164.07045 6392.0 170.060654 10108.0 172.062576 115931.0 172.076111 44924.0 173.071091 5792.0 174.054916 3768.0 175.060867 52136.0 175.075287 73685.0 184.062393 5851.0 185.0466 5305.0 185.071152 5053.0 186.053406 4216.0 187.061996 4750.0 187.087219 20913.0 188.070404 16735.0 189.091202 13154.0 190.081696 4403.0 190.098907 89169.0 191.069992 9714.0 192.910675 3783.0 195.054367 4208.0 197.014175 2742.0 197.033981 17784.0 199.074326 3474.0 200.054718 34761.0 200.072662 176176.0 201.063065 20668.0 202.087616 32611.0 203.081161 4702.0 204.086792 8361.0 204.104568 4261.0 206.080185 13170.0 209.072037 3393.0 210.063812 4308.0 211.087021 3415.0 212.057327 13574.0 213.102081 3504.0 215.060516 16623.0 215.081131 488170.0 216.065323 13162.0 216.087387 8235.0 217.096893 252628.0 218.094452 47329.0 222.065094 4465.0 223.072998 10853.0 225.066025 4137.0 226.059891 3609.0 228.053635 3060.0 228.074173 23335.0 229.096725 6058.0 230.079544 85598.0 232.084152 48308.0 233.060089 3695.0 233.091476 16188.0 234.072021 3416.0 238.059586 30834.0 239.093124 4879.0 240.052704 12013.0 241.088791 3218.0 242.091751 5658.0 243.098831 11196.0 245.092499 3220.0 247.107162 545854.0 248.115097 76390.0 250.058762 4093.0 250.084595 6030.0 253.084869 13837.0 254.092865 11158.0 255.075409 31082.0 256.070862 11121.0 257.115265 4136.0 258.086761 38888.0 264.079376 3730.0 267.085938 5733.0 269.092529 4244.0 271.09491 40116.0 273.112762 25822.0 281.102936 17711.0 282.109375 4128.0 286.081268 6385.0 286.117981 232402.0 296.102203 60913.0 313.128662 917857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119606 PEPMASS=335.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitri le CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1 INCHI=InChI=1S/C16H16N4O3/c1-8-13-14(9-4-10(21-2)6-11(5-9)22-3)12(7-17)15(18)23-16(13)20-19-8/h4-6,14H,18H2,1-3H3,(H,19,20) INCHIAUX=BTSYQAFRWYWCHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119606 SCANS=17171 54.070801 2086.0 64.114059 2222.0 66.745193 2168.0 69.451927 2147.0 78.803383 2254.0 82.404419 2951.0 85.362541 1987.0 114.273216 2071.0 235.580338 2500.0 272.845764 2275.0 335.110382 340650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119607 PEPMASS=311.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carbonitri le CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1 INCHI=InChI=1S/C16H16N4O3/c1-8-13-14(9-4-10(21-2)6-11(5-9)22-3)12(7-17)15(18)23-16(13)20-19-8/h4-6,14H,18H2,1-3H3,(H,19,20) INCHIAUX=BTSYQAFRWYWCHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119607 SCANS=17172 60.55397 2428.0 65.014107 148644.0 66.759651 2215.0 74.126778 2337.0 79.372231 2530.0 81.863152 2271.0 89.014267 59855.0 95.013763 35335.0 96.992859 2865.0 117.045769 10754.0 118.682152 2545.0 118.965897 11847.0 122.03611 5765.0 132.020096 22607.0 134.212051 2767.0 136.241486 2811.0 138.03212 9363.0 141.932556 2417.0 145.216614 2452.0 146.035721 33392.0 146.960907 111995.0 146.973801 4905.0 159.031387 9141.0 173.046555 314416.0 174.955704 126382.0 188.923843 2394.0 211.051987 4229.0 225.06633 4479.0 226.050018 4894.0 237.053162 3593.0 238.062912 4620.0 242.943588 14093.0 245.093369 10993.0 254.056686 5240.0 269.080078 2807.0 280.06073 2964.0 281.068146 43399.0 295.084961 19739.0 296.09137 102768.0 311.114807 687605.0 328.082123 3884.0 387.500793 3021.0 408.928467 2450.0 630.391479 2673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119608 PEPMASS=377.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc4ccccc4oc3=O)c2c1 INCHI=InChI=1S/C22H20N2O4/c1-13-16(17-12-15(27-2)7-8-19(17)24-13)9-10-23-21(25)18-11-14-5-3-4-6-20(14)28-22(18)26/h3-8,11-12,24H,9-10H2,1-2H3,(H,23,25) INCHIAUX=KXBZBBGZKWRRHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119608 SCANS=17173 54.232498 3608.0 56.965359 3523.0 63.992489 3652.0 66.751137 4350.0 91.05455 45030.0 92.388687 4266.0 92.592041 4276.0 103.054352 4208.0 115.054367 13203.0 117.058006 5721.0 117.069969 30230.0 119.049156 3327.0 119.085487 3575.0 119.337379 3485.0 121.064613 4916.0 128.050537 4368.0 128.062057 19069.0 129.069885 51110.0 130.065399 62377.0 130.674347 3511.0 131.073212 23272.0 131.085693 15057.0 132.056946 44567.0 132.081284 26462.0 134.059799 5020.0 141.070496 5955.0 143.073151 124400.0 143.085251 8108.0 144.080856 123709.0 145.088699 427989.0 146.06015 25745.0 146.072418 5132.0 147.067734 44297.0 147.080719 50221.0 148.0755 3629.0 155.072418 4173.0 156.057587 4982.0 156.081024 134797.0 157.088791 596196.0 158.06015 269735.0 158.096436 171934.0 160.075668 41714.0 160.111389 24767.0 161.083328 23524.0 161.096451 23380.0 162.091507 21104.0 168.318573 3746.0 171.081085 31078.0 172.039322 73543.0 172.075668 106547.0 173.083694 3185087.0 174.091217 46752.0 175.094833 40440.0 176.108032 4812.0 186.092529 7565.0 187.099625 45131.0 187.44252 6370.0 188.107117 9201487.0 191.033905 158468.0 216.065445 82221.0 270.37677 4224.0 336.011292 4172.0 359.136383 16650.0 377.149353 530915.0 384.605865 3675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119609 PEPMASS=399.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc4ccccc4oc3=O)c2c1 INCHI=InChI=1S/C22H20N2O4/c1-13-16(17-12-15(27-2)7-8-19(17)24-13)9-10-23-21(25)18-11-14-5-3-4-6-20(14)28-22(18)26/h3-8,11-12,24H,9-10H2,1-2H3,(H,23,25) INCHIAUX=KXBZBBGZKWRRHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119609 SCANS=17174 52.31118 3209.0 66.612259 2990.0 92.389359 3486.0 111.946442 2916.0 117.296318 3256.0 157.992691 3251.0 173.084076 3322.0 182.057755 7299.0 188.106842 12165.0 197.976151 3986.0 209.335144 5547.0 224.033737 6952.0 236.164413 3303.0 268.429504 3388.0 339.425903 3033.0 384.108734 29427.0 399.131531 6856979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119610 PEPMASS=245.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-tryptophan CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119610 SCANS=17175 54.485981 2779.0 58.029339 97814.0 70.029457 62379.0 72.008881 25140.0 72.044952 13707.0 74.024437 391345.0 98.024757 95354.0 104.840141 2348.0 116.03553 89572.0 116.050453 135603.0 130.065643 21320.0 133.557159 2805.0 142.066132 36189.0 159.09288 30538.0 167.372513 2329.0 176.962952 2862.0 180.989685 65409.0 183.092667 10359.0 186.055649 8943.0 201.103928 22890.0 203.082809 284575.0 209.258881 3371.0 209.2789 3550.0 245.093323 412663.0 283.259003 2551.0 358.892822 2711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119611 PEPMASS=247.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-tryptophan CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119611 SCANS=17176 60.044788 4459.0 71.599831 3017.0 73.946564 4001.0 74.024094 26759.0 88.03933 58029.0 88.960999 3573.0 91.054131 15163.0 92.369507 3941.0 97.147659 3909.0 103.05397 6599.0 103.340919 3956.0 115.054176 81261.0 117.057457 41380.0 117.069519 41927.0 118.064987 627258.0 123.95813 2946.0 130.065018 1364182.0 132.080643 1290339.0 142.065002 304036.0 143.072815 82077.0 144.044434 20236.0 144.080612 471723.0 145.063705 3302.0 146.059891 2251064.0 156.080444 48062.0 158.060043 5954.0 158.083649 73627.0 159.006485 31839.0 159.091522 3285972.0 160.075409 210811.0 160.090652 5853.0 168.916962 6614.0 169.075806 155867.0 170.059799 862438.0 174.090851 21684.0 183.091354 94825.0 184.075058 65794.0 186.92691 23344.0 187.001282 23450.0 187.086365 265478.0 188.070297 2098028.0 201.10199 1832349.0 205.096848 677471.0 211.086304 54243.0 229.096695 295104.0 230.081161 32355.0 247.107208 233500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119612 PEPMASS=269.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-tryptophan CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119612 SCANS=17177 50.56496 2081.0 53.398239 2218.0 76.9394 2590.0 78.002861 2083.0 78.019791 2457.0 82.38858 2437.0 92.365593 2043.0 136.194412 3735.0 159.091553 3340.0 181.07341 19128.0 227.078903 13515.0 269.089233 1104939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119613 PEPMASS=491.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-tryptophan CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=DZTHIGRZJZPRDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119613 SCANS=17178 58.029339 159871.0 66.753677 3666.0 70.025337 4403.0 70.029503 87874.0 72.008812 41818.0 72.045273 18066.0 74.024483 650074.0 78.008827 3072.0 82.402443 4868.0 95.268059 3073.0 98.024773 167669.0 108.278473 2930.0 116.035957 80325.0 116.050568 245407.0 130.066086 33203.0 142.066208 53430.0 159.092621 62615.0 183.092697 14655.0 185.404831 2919.0 186.056412 18714.0 194.940155 3186.0 201.102859 40927.0 203.082718 421497.0 207.908722 7265.0 207.930298 6954.0 245.093262 1521574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119614 PEPMASS=265.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(1,2,3,4-tetrahydrobeta-carbolinyl)phenol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1 INCHI=InChI=1S/C17H16N2O/c20-12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17/h1-8,16,18-20H,9-10H2 INCHIAUX=QENZPDLDEMHHOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119614 SCANS=17179 66.839417 2675.0 69.034012 4177.0 71.05854 2715.0 91.054314 45398.0 92.3936 3220.0 93.057213 5315.0 95.145241 2931.0 103.054413 24630.0 104.049606 7307.0 107.049133 57436.0 115.0541 55914.0 117.057472 20054.0 118.06501 25246.0 118.669731 4116.0 119.049156 48365.0 122.060173 20894.0 130.064972 88427.0 131.049057 131255.0 132.080826 20675.0 133.064667 4212.0 140.049515 5456.0 142.065094 127311.0 143.072906 99231.0 144.080673 144418.0 153.069824 7502.0 154.065186 14446.0 155.072647 3586.0 158.059692 4175.0 159.091476 51945.0 160.075516 33794.0 165.069916 11000.0 166.077744 5884.0 167.072571 40913.0 167.085876 71545.0 169.065002 11438.0 171.091614 4304.0 177.069641 22139.0 180.080597 45425.0 181.064468 5181.0 181.086792 5289.0 181.102417 7057.0 191.086014 57395.0 192.081238 14490.0 193.088394 77190.0 194.073151 44669.0 194.096436 62814.0 195.08049 55092.0 202.075424 3167.0 204.08078 107418.0 205.064987 20396.0 205.088699 28670.0 206.096207 51527.0 207.064697 3508.0 208.111557 82145.0 209.097153 35230.0 212.228134 4046.0 217.08847 120159.0 218.074921 7972.0 218.096268 225511.0 219.080566 111200.0 219.104507 34249.0 220.074875 165550.0 220.113663 6969.0 221.083466 315161.0 222.091248 1849927.0 230.095337 29862.0 231.08168 3892.0 233.05899 5291.0 233.082916 48982.0 234.091248 161783.0 235.098984 67225.0 236.106766 4609516.0 246.090805 36343.0 247.099564 4614.0 247.221176 3256.0 248.106766 382480.0 253.507614 2679.0 265.13324 389955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119615 PEPMASS=263.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(1,2,3,4-tetrahydrobeta-carbolinyl)phenol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1 INCHI=InChI=1S/C17H16N2O/c20-12-7-5-11(6-8-12)16-17-14(9-10-18-16)13-3-1-2-4-15(13)19-17/h1-8,16,18-20H,9-10H2 INCHIAUX=QENZPDLDEMHHOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119615 SCANS=17180 93.034531 20754.0 100.925407 4357.0 142.065643 19371.0 169.077255 133050.0 231.06955 7552.0 232.077057 128906.0 232.098236 2058.0 233.084976 14949.0 261.990295 2047.0 263.11911 110249.0 274.026703 2105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119616 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=theophylline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc[nH]c2n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119616 SCANS=17181 60.532551 185950.0 61.951641 160733.0 69.04541 5724085.0 73.946999 204846.0 83.024513 379197.0 86.239037 160947.0 92.198112 195096.0 94.040443 232183.0 96.056137 11988730.0 97.040421 610371.0 109.027733 228846.0 112.398354 180592.0 118.641876 188974.0 124.050751 67672664.0 137.082092 646462.0 142.061142 4048359.0 181.071991 103675112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119617 PEPMASS=179.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=theophylline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc[nH]c2n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119617 SCANS=17182 60.63913 85484.0 65.997887 156413.0 71.107742 93458.0 79.017128 588522.0 94.034973 116386.0 94.040916 2266277.0 104.290573 125219.0 121.564796 111997.0 122.035797 13583624.0 135.007172 900032.0 135.030945 800282.0 136.03894 574785.0 136.213593 108255.0 140.046295 1261001.0 156.967468 96189.0 157.980011 104649.0 164.033752 31176718.0 179.05722 63871144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119618 PEPMASS=203.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=theophylline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc[nH]c2n(C)c1=O INCHI=InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) INCHIAUX=ZFXYFBGIUFBOJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119618 SCANS=17183 64.196747 34463.0 66.010132 29293.0 66.741127 31802.0 77.943863 27575.0 78.888786 33313.0 82.394218 35439.0 91.426247 30441.0 103.708908 32599.0 157.961578 35974.0 203.053879 3357696.0 214.458954 35893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119619 PEPMASS=491.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-adamantanyl-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}ace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H31ClN2O3/c1-17-24(13-27(33)31-29-14-18-9-19(15-29)11-20(10-18)16-29)25-12-23(35-2)7-8-26(25)32(17)28(34)21-3-5-22(30)6-4-21/h3-8,12,18-20H,9-11,13-16H2,1-2H3,(H,31,33) INCHIAUX=JOHIXLHDLHQWFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119619 SCANS=17184 50.01564 21321.0 51.023369 48442.0 53.0392 5015.0 55.054691 8047.0 57.070381 3967.0 62.963501 3721.0 65.038872 6437.0 66.755287 3399.0 67.054588 229025.0 69.07019 48931.0 75.023247 27992.0 77.038757 3916.0 79.018379 26247.0 79.054466 733608.0 81.070091 180508.0 86.999748 160035.0 90.976707 5716.0 91.054291 97680.0 92.393639 3777.0 93.033867 6202.0 93.069946 1024722.0 94.041237 3916.0 95.049103 16025.0 104.305344 4545.0 105.06987 20934.0 105.087013 4256.0 107.085449 843384.0 110.99968 15394.0 111.043907 4422.0 114.994339 16473.0 129.010025 52914.0 133.101471 19043.0 135.11673 9086665.0 138.994446 2602250.0 139.004456 124612.0 140.99115 4659.0 158.00087 3945.0 160.075226 4578.0 174.091034 5555.0 176.143341 39562.0 301.983429 3728.0 312.07901 14537.0 314.093109 48542.0 355.083252 34971.0 465.400116 4226.0 491.20874 743746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119620 PEPMASS=513.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-adamantanyl-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}ace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H31ClN2O3/c1-17-24(13-27(33)31-29-14-18-9-19(15-29)11-20(10-18)16-29)25-12-23(35-2)7-8-26(25)32(17)28(34)21-3-5-22(30)6-4-21/h3-8,12,18-20H,9-11,13-16H2,1-2H3,(H,31,33) INCHIAUX=JOHIXLHDLHQWFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119620 SCANS=17185 60.086781 2853.0 66.752289 2996.0 69.86171 2766.0 75.769707 2930.0 90.976387 4957.0 95.529617 2697.0 121.3069 2684.0 123.97448 3142.0 136.233154 3416.0 215.840286 3067.0 279.165894 2825.0 465.669861 3245.0 513.191162 2223945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119621 PEPMASS=525.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-adamantanyl-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}ace tamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H31ClN2O3/c1-17-24(13-27(33)31-29-14-18-9-19(15-29)11-20(10-18)16-29)25-12-23(35-2)7-8-26(25)32(17)28(34)21-3-5-22(30)6-4-21/h3-8,12,18-20H,9-11,13-16H2,1-2H3,(H,31,33) INCHIAUX=JOHIXLHDLHQWFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119621 SCANS=17186 92.404587 3028.0 92.996002 2702.0 110.269997 2757.0 118.690567 3500.0 151.600525 2470.0 156.987106 4685.0 241.868271 2673.0 439.801849 2616.0 507.201447 3037.0 524.976624 3205.0 525.196716 4200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119622 PEPMASS=535.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-adamantanyl-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}ace tamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H31ClN2O3/c1-17-24(13-27(33)31-29-14-18-9-19(15-29)11-20(10-18)16-29)25-12-23(35-2)7-8-26(25)32(17)28(34)21-3-5-22(30)6-4-21/h3-8,12,18-20H,9-11,13-16H2,1-2H3,(H,31,33) INCHIAUX=JOHIXLHDLHQWFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119622 SCANS=17187 53.639099 2773.0 55.951931 2535.0 86.333183 2739.0 92.404984 2747.0 92.928917 13925.0 112.985428 3753.0 115.967613 2234.0 154.990524 18929.0 221.244644 2704.0 320.70697 2740.0 336.184784 4039.0 351.207977 16408.0 534.98114 3247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119623 PEPMASS=542.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2, 6-dioxo(1,3,7-trihydropurin-8-ylthio)}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OC INCHI=InChI=1S/C26H28FN5O5S/c1-30-23-22(24(34)31(2)26(30)35)32(14-17-7-5-6-8-18(17)27)25(29-23)38-15-21(33)28-12-11-16-9-10-19(36-3)20(13-16)37-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33) INCHIAUX=FWSVZRJCNNFMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119623 SCANS=17188 50.262859 3466.0 52.793468 3671.0 56.838589 3558.0 57.013981 33036.0 58.33099 3306.0 59.029579 9053.0 60.742538 3901.0 63.02338 18310.0 66.032768 4171.0 69.694443 3918.0 77.454659 3959.0 79.054558 20073.0 81.013657 4810.0 83.029381 329130.0 89.038643 32852.0 91.054367 22691.0 93.069847 24135.0 99.001137 70725.0 103.054207 24660.0 104.273643 4506.0 105.069977 37349.0 107.048798 6324.0 108.055901 5359.0 109.044807 8339967.0 115.054207 23397.0 117.069366 5151.0 119.048592 5725.0 121.064697 51978.0 123.023804 115619.0 126.012207 19098.0 133.045013 18814.0 133.064819 23113.0 134.072647 24046.0 135.04425 26701.0 135.060196 75133.0 135.080063 15148.0 136.055756 45043.0 137.076874 4532.0 139.00116 40813.0 140.027252 16662.0 142.31723 4116.0 148.05571 17964.0 149.059387 88899.0 150.068726 157635.0 151.07576 35258.0 152.032318 5180.0 152.045563 53843.0 153.018188 5584.0 154.007401 7863.0 160.055328 48932.0 162.069595 3994.0 164.049973 9584.0 164.070541 5151.0 164.08316 167355.0 165.090897 228617.0 168.022629 60050.0 175.065201 8763.0 177.080063 43453.0 178.01355 13705.0 180.102295 5597.0 181.054642 8307.0 181.072037 22549.0 182.117401 19494.0 184.017517 55944.0 186.032303 7272.0 190.086365 4889.0 192.026474 3777.0 192.102081 9249.0 193.071747 18092.0 194.117233 4164.0 198.083374 4104.0 203.061615 28323.0 205.023026 15161.0 205.076462 9522.0 210.031174 4093.0 211.028214 266782.0 214.043869 6264.0 219.038971 22063.0 223.028397 26409.0 225.043945 265159.0 226.079117 15715.0 227.086472 25579.0 229.065582 6232.0 230.072632 6407.0 232.087753 16690.0 239.059418 5691.0 241.10199 6724.0 242.037857 23846.0 242.110504 5357.0 243.082062 10723.0 245.071823 27033.0 248.066071 8298.0 250.08345 4700.0 253.038589 413602.0 258.104889 57455.0 262.044617 9513.0 262.09787 9127.0 265.037476 8138.0 273.128082 311650.0 276.060638 8790.0 289.109467 26340.0 290.154633 79435.0 299.060913 41638.0 304.054871 6494.0 319.064972 128690.0 333.081879 6435.0 361.075928 2632393.0 524.173279 18387.0 542.186218 1703346.0 548.356506 3975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119624 PEPMASS=564.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2, 6-dioxo(1,3,7-trihydropurin-8-ylthio)}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OC INCHI=InChI=1S/C26H28FN5O5S/c1-30-23-22(24(34)31(2)26(30)35)32(14-17-7-5-6-8-18(17)27)25(29-23)38-15-21(33)28-12-11-16-9-10-19(36-3)20(13-16)37-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33) INCHIAUX=FWSVZRJCNNFMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119624 SCANS=17189 63.95192 2741.0 149.05957 14472.0 164.082977 42161.0 187.073074 12379.0 207.654953 3318.0 207.675461 15195.0 215.054474 12329.0 216.062775 5583.0 233.010483 18573.0 234.016647 4603.0 243.048111 6490.0 247.026398 20255.0 248.034927 4336.0 275.020599 35138.0 276.066132 381950.0 278.082672 12875.0 309.075195 16133.0 310.083099 53357.0 311.090424 48340.0 352.115967 3910.0 455.122833 265362.0 564.168396 2323218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119625 PEPMASS=586.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2, 6-dioxo(1,3,7-trihydropurin-8-ylthio)}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OC INCHI=InChI=1S/C26H28FN5O5S/c1-30-23-22(24(34)31(2)26(30)35)32(14-17-7-5-6-8-18(17)27)25(29-23)38-15-21(33)28-12-11-16-9-10-19(36-3)20(13-16)37-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33) INCHIAUX=FWSVZRJCNNFMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119625 SCANS=17190 72.975456 3690.0 82.393639 2915.0 98.345284 2880.0 101.168129 2488.0 117.952621 2580.0 137.023666 6594.0 138.476852 2483.0 179.045242 6161.0 194.044922 14761.0 194.068802 41703.0 203.028946 3552.0 210.022522 4096.0 216.843903 2799.0 223.029968 10089.0 252.070084 13837.0 267.09137 3258.0 282.099335 4345.0 298.057129 2882.0 299.061676 17619.0 303.090881 17007.0 312.078674 2731.0 313.077484 4979.0 319.068024 5899.0 329.577545 3746.0 350.929352 2858.0 358.152039 56390.0 430.685944 2913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119626 PEPMASS=576.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2, 6-dioxo(1,3,7-trihydropurin-8-ylthio)}acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OC INCHI=InChI=1S/C26H28FN5O5S/c1-30-23-22(24(34)31(2)26(30)35)32(14-17-7-5-6-8-18(17)27)25(29-23)38-15-21(33)28-12-11-16-9-10-19(36-3)20(13-16)37-4/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33) INCHIAUX=FWSVZRJCNNFMSR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119626 SCANS=17191 61.609581 2611.0 65.68602 2556.0 82.39492 3350.0 98.057457 2801.0 104.281303 2566.0 118.649429 2702.0 122.129204 2616.0 136.2052 2728.0 163.072357 2817.0 207.423523 16243.0 218.516785 2726.0 227.390076 2758.0 319.067719 3573.0 453.454712 2964.0 471.993835 2947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119627 PEPMASS=323.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethyl-1,3,7-trihydropurine-2,6-dion e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Cl)n2Cc2ccccc2F)n(C)c1=O INCHI=InChI=1S/C14H12ClFN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3 INCHIAUX=MJPHWHYVQFDTNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119627 SCANS=17192 52.9832 3020.0 57.013931 13055.0 59.029629 4339.0 59.049541 4173.0 63.023239 7925.0 83.029266 219561.0 89.038612 18539.0 104.291443 3409.0 108.74897 4699.0 109.044678 10360482.0 109.341827 4388.0 121.100403 3555.0 123.023613 5221.0 136.055817 6783.0 143.073029 15600.0 150.07103 80006.0 170.01123 6178.0 178.041718 34827.0 189.045135 4682.0 194.017471 22737.0 214.024628 16141.0 221.048248 6432.0 245.04245 20628.0 266.048218 7998.0 302.342773 3543.0 308.044891 3528.0 323.069611 2384665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119628 PEPMASS=343.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208200 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1OC1C(O)=NC(CC(C)C)C(O)=NCCC(C)C INCHI=InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13?,14-/m0/s1 INCHIAUX=SRVFFFJZQVENJC-HPNRGHHYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119628 SCANS=17193 50.11274 2627.0 53.00272 6403.0 55.018341 47436.0 55.054779 4517.0 56.013599 5417.0 57.07037 16155.0 59.04966 16984.0 61.028839 26541.0 67.054512 12121.0 68.99749 99738.0 69.001534 6060.0 69.034126 22384.0 69.070259 262982.0 70.029152 39572.0 71.013123 331606.0 71.085892 438215.0 72.044891 11194.0 75.67128 3364.0 81.070229 4308.0 82.028847 7511.0 83.049477 33407.0 84.04464 14510.0 84.080948 72930.0 86.023842 39212.0 86.096642 907261.0 87.00779 56098.0 87.044289 3313.0 88.039398 24312.0 88.112259 1745339.0 89.023453 424420.0 89.059486 3473.0 93.069832 3430.0 94.064873 3775.0 96.044487 3857.0 96.08078 12868.0 98.023643 5395.0 98.096207 5635.0 99.00766 19077.0 99.044052 7226.0 100.112106 3864.0 101.023422 41550.0 104.034111 6331.0 104.280472 3881.0 105.018028 4026.0 111.080223 7286.0 112.039261 44135.0 112.075462 28214.0 114.018204 3596.0 114.091553 4647.0 115.002701 59786.0 115.038963 19687.0 116.035103 3759.0 117.05455 150488.0 122.023399 7316.0 126.018501 26006.0 126.055077 4060.0 126.090973 33121.0 127.039108 17800.0 128.106903 3863.0 129.054947 11535.0 129.102829 4016.0 132.065445 4564.0 133.013565 4080.0 133.049835 15850.0 138.091476 11607.0 140.034225 50339.0 141.1026 16392.0 142.122894 20222.0 143.03363 21036.0 146.060074 17279.0 154.086258 15286.0 155.940247 3167.0 156.102219 12522.0 156.175339 39671.0 157.096695 3639.0 160.060593 5386.0 164.070633 12084.0 168.06572 6536.0 172.060989 4480.0 172.096542 44121.0 182.080887 40576.0 183.18576 4048.0 184.169861 16699.0 199.180847 14513.0 200.091782 14244.0 200.127731 20715.0 201.196686 12544.0 209.067398 5813.0 211.180069 24343.0 227.175552 5967.0 228.122849 515121.0 246.133316 156900.0 256.117889 31511.0 269.185425 4373.0 325.210175 7316.0 343.222229 1391642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119629 PEPMASS=365.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208200 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1OC1C(O)=NC(CC(C)C)C(O)=NCCC(C)C INCHI=InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13?,14-/m0/s1 INCHIAUX=SRVFFFJZQVENJC-HPNRGHHYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119629 SCANS=17194 61.99284 2297.0 66.741348 2744.0 69.653137 2340.0 76.83857 2352.0 92.375992 3465.0 104.283409 3101.0 108.078453 5147.0 121.12632 2530.0 137.060074 3984.0 150.088654 3516.0 167.031403 19060.0 221.162231 194644.0 227.244965 2520.0 231.840057 2889.0 236.26738 2827.0 250.103699 2975.0 263.172607 493654.0 281.181458 4243.0 304.198425 5067.0 329.945404 2878.0 359.63266 2834.0 365.20401 2314555.0 376.554199 3553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119630 PEPMASS=341.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208200 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1OC1C(O)=NC(CC(C)C)C(O)=NCCC(C)C INCHI=InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13?,14-/m0/s1 INCHIAUX=SRVFFFJZQVENJC-HPNRGHHYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119630 SCANS=17195 64.023552 2660.0 66.034477 41704.0 68.997818 58274.0 71.013382 3292.0 72.008492 11077.0 72.179604 2241.0 72.992554 13394.0 73.04039 3685.0 80.050323 5890.0 81.021744 4811.0 82.06601 33869.0 82.79216 2522.0 83.024628 11536.0 84.008667 4776.0 87.008339 14688.0 92.379463 2737.0 94.029633 3023.0 97.004341 3793.0 97.065483 2887.0 98.001083 3429.0 104.286377 3288.0 108.081734 3337.0 111.019981 103672.0 112.076279 3344.0 114.092278 14564.0 115.040161 30295.0 122.629387 2573.0 126.092117 27060.0 128.108002 4425.0 129.103516 2869.0 138.0923 13011.0 139.087234 3765.0 140.071838 31871.0 141.055115 4199.0 141.10379 17643.0 143.119324 4360.0 144.103226 17575.0 151.087357 14812.0 152.071426 5227.0 153.10347 19746.0 154.087082 11817.0 155.616669 2465.0 166.074448 34775.0 166.085648 2332.0 167.082642 4423.0 168.090439 52363.0 169.098267 89176.0 181.097565 17302.0 182.106186 43265.0 183.077896 2721.0 183.113571 25872.0 184.170471 5302.0 194.1064 3002.0 197.165649 32884.0 198.149628 3365.0 199.18161 9502.0 209.165421 5661.0 210.076248 3090.0 221.165771 44970.0 223.144318 9939.0 225.161179 54472.0 235.672195 2523.0 237.161026 163767.0 239.176483 422139.0 267.169983 10226.0 271.166687 42121.0 277.15976 2603.0 283.166321 13206.0 295.165802 21498.0 341.207581 134466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119631 PEPMASS=387.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208200 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1OC1C(O)=NC(CC(C)C)C(O)=NCCC(C)C INCHI=InChI=1S/C17H30N2O5/c1-6-23-17(22)14-13(24-14)16(21)19-12(9-11(4)5)15(20)18-8-7-10(2)3/h10-14H,6-9H2,1-5H3,(H,18,20)(H,19,21)/t12-,13?,14-/m0/s1 INCHIAUX=SRVFFFJZQVENJC-HPNRGHHYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119631 SCANS=17196 66.03437 2909.0 68.997818 11861.0 71.491882 2347.0 72.992958 2761.0 82.065849 4023.0 82.397377 2316.0 92.373093 2342.0 104.283318 2600.0 111.019836 22640.0 115.04055 3951.0 118.585541 2306.0 121.0056 2507.0 138.091537 2429.0 140.071594 9904.0 141.102249 2133.0 157.960663 3065.0 166.074326 9383.0 168.08992 14981.0 169.097977 23931.0 182.105911 5407.0 197.164612 2548.0 208.479477 2679.0 208.499756 12942.0 210.209351 2418.0 221.166489 9399.0 225.161407 11183.0 237.160782 33130.0 239.176346 104360.0 271.16687 5670.0 273.801575 2246.0 283.16745 3436.0 341.208374 177786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119632 PEPMASS=398.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-13-7-5-12(6-8-13)18-22-14(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=VOOMIIVLBKBSAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119632 SCANS=17197 56.965248 3805.0 65.038963 16247.0 69.033813 85383.0 92.049583 17465.0 92.372162 4274.0 104.278938 5030.0 119.036346 6158.0 119.049171 59819.0 120.044273 3657306.0 121.028313 20551.0 139.712463 4900.0 147.080353 45322.0 147.610016 4945.0 148.075455 4586970.0 149.060089 14669.0 157.957077 4486.0 161.071198 5798.0 166.08606 5989.0 173.084381 5736.0 183.033096 26334.0 187.062866 7736.0 188.070282 1706195.0 189.101791 7449.0 215.281052 7159.0 216.101578 10546188.0 216.925873 8218.0 257.127747 31863.0 276.157562 7335.0 281.896179 4476.0 339.059937 7194.0 375.080231 6173.0 398.127441 362524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119633 PEPMASS=420.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-13-7-5-12(6-8-13)18-22-14(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=VOOMIIVLBKBSAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119633 SCANS=17198 54.916088 2810.0 56.96521 3593.0 62.0676 3038.0 66.740501 4003.0 69.033836 20751.0 89.08976 3475.0 92.377563 3839.0 104.284523 3408.0 119.048882 7541.0 120.044296 954768.0 123.728638 3137.0 131.63913 2830.0 147.0802 4711.0 148.075516 1324413.0 166.086166 5073.0 180.262848 3018.0 188.070343 496330.0 204.007721 27711.0 204.992218 4663.0 204.998642 5197.0 205.015213 338964.0 216.101669 1557762.0 216.362335 3808.0 328.711395 3724.0 333.041779 5291.0 351.055603 5462.0 369.062042 4259.0 391.071442 5283.0 420.109161 2849004.0 432.310425 3332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119634 PEPMASS=396.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C19H19N5O3S/c1-4-26-13-7-5-12(6-8-13)18-22-14(11(2)27-18)9-28-19-23-15-16(24(19)3)20-10-21-17(15)25/h5-8,10H,4,9H2,1-3H3,(H,20,21,25) INCHIAUX=VOOMIIVLBKBSAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119634 SCANS=17199 57.975201 36534.0 73.962196 3644.0 77.960503 2650.0 91.03141 2327.0 106.040199 2932.0 114.472023 2731.0 134.023438 3644.0 135.030579 2822.0 138.012802 16102.0 147.031357 26495.0 149.046005 18338.0 151.992783 2841.0 179.003006 234313.0 180.010895 950712.0 181.018631 102655.0 209.708374 5329.0 210.581482 2620.0 249.873474 3185.0 303.242828 3301.0 396.058014 4196.0 396.113464 86274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119635 PEPMASS=393.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolan-5-yl-N-(6-chloro-2-phenyl(2-hydrobenzotriazol-5-yl ))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C20H13ClN4O3/c21-14-9-16-17(24-25(23-16)13-4-2-1-3-5-13)10-15(14)22-20(26)12-6-7-18-19(8-12)28-11-27-18/h1-10H,11H2,(H,22,26) INCHIAUX=ONIJBEJILUFKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119635 SCANS=17200 50.015621 4512.0 51.023491 22276.0 53.00272 97646.0 55.01545 4554.0 55.018349 103577.0 63.02359 10198.0 65.039001 443471.0 67.018219 38783.0 68.997482 322645.0 69.033813 18496.0 71.013168 24874.0 77.878151 3108.0 79.800529 3429.0 91.017891 5201.0 91.054382 6613.0 95.012871 288030.0 95.049507 4686.0 105.069572 15554.0 109.028351 24316.0 119.085648 36208.0 121.028847 14165.0 123.043793 7569.0 125.023216 86235.0 137.022812 23315.0 139.039062 60139.0 147.080246 4806.0 148.314636 3890.0 149.023254 9907495.0 150.027039 7511.0 154.064743 22548.0 160.459122 3325.0 169.712662 4105.0 185.060303 4926.0 231.063507 3747.0 232.072083 4908.0 243.042923 7724.0 246.040421 4148.0 247.096359 28474.0 256.900574 3790.0 261.110748 7981.0 271.038544 6999.0 357.09726 17373.0 358.101135 16644.0 393.07428 1120427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119636 PEPMASS=391.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolan-5-yl-N-(6-chloro-2-phenyl(2-hydrobenzotriazol-5-yl ))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C20H13ClN4O3/c21-14-9-16-17(24-25(23-16)13-4-2-1-3-5-13)10-15(14)22-20(26)12-6-7-18-19(8-12)28-11-27-18/h1-10H,11H2,(H,22,26) INCHIAUX=ONIJBEJILUFKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119636 SCANS=17201 53.009892 2165.0 68.426003 1985.0 71.966537 2140.0 82.41832 2830.0 90.933701 2722.0 92.399963 2940.0 106.928482 3482.0 146.961502 3302.0 174.956512 4407.0 254.984909 5736.0 266.986694 5149.0 279.229034 2489.0 304.983185 21700.0 340.986298 3614.0 370.973633 17183.0 390.979919 30335.0 391.06073 147262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119637 PEPMASS=785.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolan-5-yl-N-(6-chloro-2-phenyl(2-hydrobenzotriazol-5-yl ))carboxamide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C20H13ClN4O3/c21-14-9-16-17(24-25(23-16)13-4-2-1-3-5-13)10-15(14)22-20(26)12-6-7-18-19(8-12)28-11-27-18/h1-10H,11H2,(H,22,26) INCHIAUX=ONIJBEJILUFKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119637 SCANS=17202 55.018429 66944.0 58.357349 4952.0 58.946781 4698.0 65.039017 304249.0 66.740868 4563.0 67.018257 22454.0 68.997543 183961.0 69.033836 9068.0 71.013184 9809.0 73.956329 5725.0 92.049454 6026.0 92.384613 4137.0 95.012878 194045.0 109.028618 17191.0 118.658508 4247.0 121.02877 16855.0 123.881081 4448.0 125.023277 48777.0 136.218384 4168.0 137.022614 16406.0 139.039139 35604.0 143.169098 4575.0 149.023346 7530296.0 149.493927 7105.0 154.065033 91497.0 182.06015 27209.0 183.067352 19694.0 186.425049 4484.0 208.470139 13251.0 210.066116 7408.0 243.041824 7375.0 245.061432 6664.0 246.042358 58298.0 271.087067 6379.0 350.955505 4431.0 357.09848 121072.0 357.657288 4948.0 391.061859 17327.0 393.074493 3037496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119638 PEPMASS=213.015 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolan-5-yl-N-(6-chloro-2-phenyl(2-hydrobenzotriazol-5-yl ))carboxamide CollisionEnergy:205060" [M-H+Cl]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C20H13ClN4O3/c21-14-9-16-17(24-25(23-16)13-4-2-1-3-5-13)10-15(14)22-20(26)12-6-7-18-19(8-12)28-11-27-18/h1-10H,11H2,(H,22,26) INCHIAUX=ONIJBEJILUFKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119638 SCANS=17203 53.505669 1897.0 60.897991 1910.0 65.197006 2121.0 65.998421 2361.0 73.648018 2296.0 73.969994 2166.0 80.013786 4626.0 82.417091 2734.0 92.398041 2647.0 118.924149 10842.0 121.413147 2100.0 124.517853 1850.0 147.553268 2072.0 168.989334 13078.0 192.989761 13326.0 197.992065 74295.0 207.948044 2176.0 212.911026 4410.0 212.994751 3114.0 213.015732 61986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119639 PEPMASS=339.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-ethyl-7,9-dimethyl-3-phenyl-5,7,9-trihydro-1H,4H-1,2,4-triazino[4,3-h]purine -6,8-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21 INCHI=InChI=1S/C17H18N6O2/c1-4-11-12(10-8-6-5-7-9-10)19-20-16-18-14-13(23(11)16)15(24)22(3)17(25)21(14)2/h5-9,11H,4H2,1-3H3,(H,18,20) INCHIAUX=XBTOSBZKBNJHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119639 SCANS=17204 55.848209 2509.0 57.045189 31410.0 66.735283 2826.0 67.029587 4805.0 68.049957 291411.0 69.045174 14667.0 73.30101 2794.0 80.272751 2975.0 81.057632 16135.0 82.040237 13905.0 82.065536 29640.0 82.421654 3015.0 83.060669 6225.0 84.055794 40805.0 92.364868 3708.0 95.060577 52020.0 96.044594 20599.0 98.034927 2625.0 98.060303 4149.0 104.049263 10684.0 107.060608 7061.0 109.051453 40316.0 109.076118 304602.0 110.059082 19707.0 110.071503 34795.0 111.066597 17221.0 112.050484 14940.0 122.047462 21133.0 123.055923 3836.0 124.087219 11945.0 127.050827 6453.0 128.062485 3725.0 129.070007 5519.0 134.071594 19985.0 136.075394 5040.0 137.071075 888567.0 138.054062 28024.0 138.064667 4043.0 139.061508 40282.0 142.061218 14601.0 146.096817 15539.0 151.097946 242294.0 152.045609 43600.0 155.081467 107297.0 156.06488 13818.0 162.067078 2915.0 164.069473 14923.0 169.07225 27481.0 179.092819 627676.0 180.050446 3490.0 181.072144 12013.0 192.078003 3162.0 194.06781 44155.0 194.092682 4700.0 195.075104 193590.0 196.083008 110073.0 208.20462 6609.0 209.104355 4051.0 221.091461 5013.0 236.114182 1330334.0 237.111786 3161.0 289.569702 3182.0 310.112823 14443.0 339.156311 1043865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119640 PEPMASS=337.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-ethyl-7,9-dimethyl-3-phenyl-5,7,9-trihydro-1H,4H-1,2,4-triazino[4,3-h]purine -6,8-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21 INCHI=InChI=1S/C17H18N6O2/c1-4-11-12(10-8-6-5-7-9-10)19-20-16-18-14-13(23(11)16)15(24)22(3)17(25)21(14)2/h5-9,11H,4H2,1-3H3,(H,18,20) INCHIAUX=XBTOSBZKBNJHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119640 SCANS=17205 52.916 2587.0 53.668991 2710.0 66.009407 29322.0 66.741867 2469.0 73.95356 3148.0 81.045631 5280.0 88.039177 2351.0 92.375603 3067.0 94.004402 2608.0 107.036423 16190.0 118.647163 3150.0 118.655647 3015.0 121.015747 16046.0 136.0392 287695.0 137.022766 6382.0 149.083694 14900.0 172.887329 9599.0 177.078384 29317.0 178.037186 369858.0 193.060638 1360842.0 194.044479 2982.0 194.067505 2675.0 200.881653 5195.0 201.364105 2871.0 204.053055 40746.0 204.989273 3261.0 209.787384 5365.0 218.068176 20505.0 219.076263 92107.0 222.136307 2567.0 234.099731 356045.0 236.057922 4028.0 279.085602 3032.0 293.079285 13682.0 308.102417 5270.0 310.951233 2558.0 316.984253 3313.0 337.141998 629162.0 342.250885 2496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119641 PEPMASS=338.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-ethyl-7,9-dimethyl-3-phenyl-5,7,9-trihydro-1H,4H-1,2,4-triazino[4,3-h]purine -6,8-dione CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21 INCHI=InChI=1S/C17H18N6O2/c1-4-11-12(10-8-6-5-7-9-10)19-20-16-18-14-13(23(11)16)15(24)22(3)17(25)21(14)2/h5-9,11H,4H2,1-3H3,(H,18,20) INCHIAUX=XBTOSBZKBNJHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119641 SCANS=17206 56.232601 2501.0 92.364723 2542.0 95.023987 8461.0 121.051079 10049.0 149.045959 9492.0 173.218918 2631.0 179.092743 2334.0 189.065521 2913.0 194.07016 3003.0 196.087372 2717.0 200.780762 2999.0 206.067703 28582.0 206.363281 2496.0 224.093094 3037.0 236.115402 4070.0 252.08783 75696.0 309.109344 799826.0 338.147675 99132.0 363.273132 2423.0 427.799896 2424.0 521.010559 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119642 PEPMASS=360.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C17H14ClN3O2S/c1-10-12(18)6-4-8-13(10)19-15(22)9-24-17-20-14-7-3-2-5-11(14)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WZGYKTFLMDEVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119642 SCANS=17207 51.02364 3407.0 53.038971 13064.0 57.25153 2972.0 65.37043 3622.0 77.03907 14780.0 81.033752 5266.0 82.388206 3491.0 90.034317 4243.0 91.054268 14535.0 92.062141 4088.0 95.049149 7247.0 101.122147 3538.0 104.049461 99309.0 105.033318 78757.0 107.072678 7719.0 118.064728 36995.0 119.072868 72167.0 120.043983 5368.0 125.015381 17970.0 127.03051 5851.0 129.045151 7206.0 130.028687 8077.0 132.044327 6589527.0 132.640686 3636.0 139.031113 5112.0 141.033035 7523.0 142.042023 43621.0 145.039932 20713.0 147.054916 34824.0 147.067749 162237.0 150.054825 1537034.0 152.026062 7102.0 152.863373 3506.0 154.041656 259651.0 160.062119 5405.0 162.000641 77913.0 179.026306 5533.0 180.0215 31464.0 182.035797 3656.0 191.0271 1196383.0 193.043274 8610.0 199.059952 3524.0 219.021988 5217341.0 219.864075 3670.0 241.134171 4101.0 324.342224 3843.0 342.045654 7011.0 360.056091 258995.0 384.988251 3496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119643 PEPMASS=358.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C17H14ClN3O2S/c1-10-12(18)6-4-8-13(10)19-15(22)9-24-17-20-14-7-3-2-5-11(14)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WZGYKTFLMDEVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119643 SCANS=17208 57.972031 3328.0 57.975239 100889.0 68.903976 2588.0 108.22113 2428.0 117.04525 3672.0 118.664192 3144.0 127.320091 2389.0 140.026886 3568.0 145.040726 79240.0 147.253418 2771.0 161.03569 23660.0 165.022491 397327.0 176.004852 17053.0 177.012817 193975.0 185.415421 3166.0 189.012955 56329.0 190.03772 10493.0 191.028473 92807.0 208.741882 4661.0 208.763641 4973.0 217.007538 69357.0 239.521255 2602.0 241.053864 6016.0 248.083313 11584.0 284.059631 949423.0 358.042511 52582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119644 PEPMASS=382.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C17H14ClN3O2S/c1-10-12(18)6-4-8-13(10)19-15(22)9-24-17-20-14-7-3-2-5-11(14)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WZGYKTFLMDEVNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119644 SCANS=17209 65.663681 2684.0 132.044281 22224.0 133.047958 3196.0 157.955154 2591.0 207.452209 3161.0 209.190186 10726.0 215.024597 14469.0 219.021988 4169.0 241.003799 90880.0 381.528778 16570.0 382.03833 4390953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119645 PEPMASS=341.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Cn2nc(-c3ccccc3)oc2=O)cc1OC INCHI=InChI=1S/C18H16N2O5/c1-23-15-9-8-13(10-16(15)24-2)14(21)11-20-18(22)25-17(19-20)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3 INCHIAUX=YCWIBJPTKQSXQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119645 SCANS=17210 50.015659 13365.0 51.023521 16167.0 53.039162 19224.0 56.01384 3682.0 65.039017 20911.0 66.046722 35307.0 66.741463 4035.0 67.05468 6627.0 68.997559 19823.0 69.033821 8616.0 77.038696 30317.0 78.046677 6714.0 79.049278 4187.0 79.054527 121197.0 80.026154 3480.0 80.130173 3627.0 81.033699 27647.0 81.07016 27494.0 82.041641 6652.0 91.054237 43406.0 92.02597 8229.0 93.05764 3946.0 94.041412 69898.0 95.049202 64570.0 97.028572 17524.0 98.036324 28680.0 99.007713 29202.0 103.041351 3896.0 104.049431 1784083.0 104.285408 4303.0 105.033447 1022109.0 106.041222 6824.0 106.422897 3527.0 107.01268 4565.0 107.049133 54469.0 108.020714 6910.0 108.056709 17625.0 109.028236 45718.0 109.064796 73007.0 111.007751 19071.0 113.380051 3581.0 120.044159 22575.0 121.02803 34678.0 121.052048 57936.0 121.062988 9198.0 121.064659 8592.0 122.036049 98627.0 122.059311 14604.0 124.051712 22120.0 125.023514 17179.0 126.031128 54935.0 131.060349 1176609.0 132.044037 16436.0 133.051865 29861.0 134.024216 12630.0 134.059647 8441.0 135.043945 187684.0 136.049805 115368.0 136.212021 3958.0 137.023361 51471.0 137.059372 6748.0 138.031021 5587.0 139.075272 19786.0 141.054565 17882.0 146.023743 5357.0 148.039246 380334.0 149.047058 285438.0 150.054749 6167.0 151.075287 953046.0 154.02594 413164.0 155.070068 84047.0 161.047165 14119.0 162.054794 8726.0 163.02652 18887.0 163.063049 34538.0 164.070633 78188.0 165.054489 1651533.0 166.085968 38086.0 175.050079 413901.0 176.034164 8342.0 176.070435 55194.0 177.04184 8600.0 177.078522 8709.0 179.069794 8221.0 192.065323 5825728.0 194.081192 67355.0 210.934616 4294.0 217.708145 4046.0 220.060242 2144167.0 240.101501 26815.0 253.096481 17849.0 269.128601 39604.0 281.090149 5988.0 297.123047 22376.0 309.094086 7258.0 341.11261 219174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119646 PEPMASS=363.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-5-phenyl-1,3,4-oxadiazolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Cn2nc(-c3ccccc3)oc2=O)cc1OC INCHI=InChI=1S/C18H16N2O5/c1-23-15-9-8-13(10-16(15)24-2)14(21)11-20-18(22)25-17(19-20)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3 INCHIAUX=YCWIBJPTKQSXQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119646 SCANS=17211 73.951912 2857.0 90.093353 2632.0 90.977249 4427.0 136.207855 3324.0 141.014359 5270.0 146.060181 2987.0 157.966156 2613.0 171.041489 13342.0 185.056458 3045.0 291.099976 4344.0 319.104736 289721.0 360.13501 4083.0 363.094513 1452658.0 368.003662 2580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119647 PEPMASS=431.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(2-oxochromen-3-yl)carboxa mide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C22H17F3N2O4/c1-12-15(16-11-14(31-22(23,24)25)6-7-18(16)27-12)8-9-26-20(28)17-10-13-4-2-3-5-19(13)30-21(17)29/h2-7,10-11,27H,8-9H2,1H3,(H,26,28) INCHIAUX=BMRVDOUFKKHOIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119647 SCANS=17212 54.71479 2908.0 66.448143 3108.0 80.252129 3142.0 84.024803 3675.0 89.039062 4498.0 90.976387 6267.0 91.054207 5823.0 103.054237 6565.0 109.044693 4428.0 115.054169 29096.0 116.050056 3707.0 117.05719 5755.0 128.050995 5593.0 128.061859 63638.0 129.069901 325661.0 130.065201 21067.0 131.182617 3486.0 132.04422 4278.0 132.080719 17704.0 133.044647 3783.0 134.06076 4494.0 135.060043 14138.0 141.057327 15858.0 144.080826 7392.0 145.028397 7973.0 145.066452 3557.0 145.088562 105780.0 148.055786 4827.0 149.07579 14218.0 154.065125 20275.0 155.060059 5824.0 155.072586 31153.0 156.08075 273821.0 157.088684 284710.0 158.060043 78995.0 158.963913 4267.0 159.061478 5631.0 160.076004 23552.0 160.854553 3770.0 161.063477 97126.0 171.069366 3786.0 172.039185 28358.0 172.074905 6651.0 173.023254 5211.0 173.083679 68767.0 174.073883 6446.0 174.091187 55241.0 175.036667 5933.0 175.062424 17452.0 176.087265 120163.0 184.08638 14068.0 190.050171 26342.0 191.033829 248597.0 199.036575 4257.0 201.038223 35623.0 202.048187 10030.0 202.066162 49444.0 207.049225 14401.0 214.047409 94750.0 215.067291 19505.0 216.064499 52694.0 222.072189 6735.0 225.051666 37485.0 227.055206 1329763.0 234.311172 3810.0 240.062881 15471.0 241.070526 30571.0 241.111084 6247.0 242.078613 6471363.0 243.054092 4732.0 266.968018 3848.0 345.124664 35774.0 431.12088 304655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119648 PEPMASS=453.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(2-oxochromen-3-yl)carboxa mide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C22H17F3N2O4/c1-12-15(16-11-14(31-22(23,24)25)6-7-18(16)27-12)8-9-26-20(28)17-10-13-4-2-3-5-19(13)30-21(17)29/h2-7,10-11,27H,8-9H2,1H3,(H,26,28) INCHIAUX=BMRVDOUFKKHOIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119648 SCANS=17213 55.92197 2692.0 62.638371 2518.0 67.097794 2647.0 80.458618 2498.0 162.104446 2879.0 221.190781 2597.0 252.541977 3361.0 417.699249 3052.0 453.103119 1937284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119649 PEPMASS=429.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(2-oxochromen-3-yl)carboxa mide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C22H17F3N2O4/c1-12-15(16-11-14(31-22(23,24)25)6-7-18(16)27-12)8-9-26-20(28)17-10-13-4-2-3-5-19(13)30-21(17)29/h2-7,10-11,27H,8-9H2,1H3,(H,26,28) INCHIAUX=BMRVDOUFKKHOIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119649 SCANS=17214 50.470242 2329.0 61.91798 2901.0 72.770844 2882.0 82.405937 3001.0 84.499031 2399.0 84.990448 51754.0 86.9879 3216.0 92.995796 3814.0 96.009232 10673.0 102.356987 2869.0 114.570862 2980.0 116.893799 2515.0 117.034637 881852.0 119.050217 6460.0 119.959846 2642.0 131.050064 11686.0 136.217331 3902.0 144.045364 54787.0 145.029633 183952.0 158.061646 10851.0 161.024673 29533.0 172.697189 2621.0 188.035507 13687.0 202.050858 3388.0 212.219193 3912.0 255.075684 11948.0 266.9841 6099.0 278.988098 2802.0 281.055084 5832.0 283.07016 84092.0 322.991791 2956.0 323.062012 3283.0 342.97934 10247.0 385.118103 4202.0 408.975098 5870.0 428.978088 47212.0 429.106659 850827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119650 PEPMASS=475.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]ethyl}(2-oxochromen-3-yl)carboxa mide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C22H17F3N2O4/c1-12-15(16-11-14(31-22(23,24)25)6-7-18(16)27-12)8-9-26-20(28)17-10-13-4-2-3-5-19(13)30-21(17)29/h2-7,10-11,27H,8-9H2,1H3,(H,26,28) INCHIAUX=BMRVDOUFKKHOIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119650 SCANS=17215 82.408012 3108.0 117.034416 50277.0 118.992416 3703.0 142.991608 2615.0 143.04451 2504.0 144.04538 4527.0 145.029388 12829.0 157.98584 2812.0 168.98938 5248.0 180.989853 3425.0 192.988617 2691.0 208.474152 9073.0 242.98497 3129.0 254.986374 5629.0 263.974457 2697.0 266.984497 3336.0 316.982819 5409.0 340.980957 3791.0 429.106445 112778.0 429.173187 4041.0 454.972198 20504.0 470.539032 2528.0 474.980316 24353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119651 PEPMASS=298.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119651 SCANS=17216 51.6996 185149.0 55.597561 154699.0 58.401741 200978.0 61.011349 10409571.0 69.034233 336050.0 69.80146 153419.0 73.396927 154364.0 75.026947 5924597.0 94.040459 656723.0 97.028793 2319029.0 103.021507 643746.0 107.636833 159811.0 119.035561 980133.0 136.061859 184003600.0 137.045792 994259.0 145.031479 1941517.0 163.04213 2631587.0 177.561996 176164.0 292.48587 179460.0 298.096344 12658512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119652 PEPMASS=320.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119652 SCANS=17217 67.823776 5789.0 92.373177 8487.0 111.881439 7296.0 136.204376 7434.0 158.043304 44953.0 160.214661 6733.0 196.055847 6993.0 295.742188 7238.0 320.078217 1406392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119653 PEPMASS=332.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119653 SCANS=17218 56.918289 2655.0 92.385818 2736.0 104.296318 4699.0 107.000679 3007.0 134.047379 4008.0 180.75383 3462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119654 PEPMASS=296.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119654 SCANS=17219 51.126438 2085.0 73.958183 2531.0 86.174217 2838.0 92.025391 63587.0 92.380791 2595.0 107.03627 181722.0 107.675308 2475.0 134.047241 2990801.0 148.062485 3009.0 176.257568 3136.0 217.046967 2364.0 239.065933 2625.0 280.761078 2359.0 296.082306 253502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119655 PEPMASS=325.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1532401 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=COC1O2 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8?,18-/m1/s1 INCHIAUX=UTSVPXMQSFGQTM-MDNBJBEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119655 SCANS=17220 56.070648 2799.0 58.952572 2791.0 88.284554 3346.0 92.379501 2602.0 104.288193 3082.0 115.226227 3498.0 124.145943 2879.0 136.451828 2885.0 152.008926 3351.0 157.970886 3790.0 176.414566 3061.0 182.881912 3381.0 191.032455 2728.0 212.04657 3889.0 225.054901 4109.0 226.062424 20672.0 228.041321 46239.0 237.054413 3661.0 240.042114 12166.0 241.049454 5681.0 253.04921 78945.0 254.056625 121187.0 254.086456 5014.0 265.048828 32174.0 268.035767 17380.0 281.043854 2056460.0 282.051697 377150.0 293.042908 17376.0 297.07489 49427.0 309.038666 174280.0 309.079681 3753.0 310.046387 1570147.0 325.069946 2294009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119656 PEPMASS=347.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1532401 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=COC1O2 INCHI=InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8?,18-/m1/s1 INCHIAUX=UTSVPXMQSFGQTM-MDNBJBEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119656 SCANS=17221 92.382477 2257.0 114.272987 2250.0 133.46756 2352.0 186.63237 2287.0 218.490326 2561.0 303.024139 2779.0 347.051819 406269.0 347.147095 10191.0 365.063568 9410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119657 PEPMASS=428.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methy lhydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-5-28-14-7-6-12(8-15(14)27-4)19-23-13(11(2)29-19)9-30-20-24-16-17(25(20)3)21-10-22-18(16)26/h6-8,10H,5,9H2,1-4H3,(H,21,22,26) INCHIAUX=BEGBNXSTFAFESI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119657 SCANS=17222 67.812683 3742.0 69.033867 49023.0 72.606331 3827.0 83.424316 3808.0 122.035599 13928.0 135.031296 169748.0 148.038925 7445.0 149.046707 9305.0 149.058899 60417.0 150.054794 3740622.0 151.038651 14234.0 168.06543 12929.0 175.062637 7577.0 176.055435 3689.0 177.091141 5392.0 178.086014 1279585.0 183.033569 5478.0 191.081253 15362.0 203.056717 40523.0 216.065262 21098.0 217.073242 6538.0 218.080872 1644232.0 219.112915 3704.0 246.112045 4939734.0 287.13855 5474.0 428.137878 174624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119658 PEPMASS=450.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methy lhydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-5-28-14-7-6-12(8-15(14)27-4)19-23-13(11(2)29-19)9-30-20-24-16-17(25(20)3)21-10-22-18(16)26/h6-8,10H,5,9H2,1-4H3,(H,21,22,26) INCHIAUX=BEGBNXSTFAFESI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119658 SCANS=17223 65.002907 2805.0 69.033791 22087.0 69.042938 3098.0 70.019127 3313.0 72.353973 3095.0 84.990303 3103.0 92.372093 3049.0 92.378342 4394.0 102.126167 3580.0 122.036819 8145.0 135.031494 77688.0 148.038635 4324.0 149.047394 7153.0 149.059784 31134.0 150.054825 1958050.0 168.065445 3969.0 175.061844 4068.0 177.090561 5149.0 178.086029 734558.0 190.002197 3377.0 191.081558 4241.0 203.057739 21349.0 204.007675 21319.0 205.015137 330968.0 211.431519 3543.0 216.065735 7270.0 217.073166 3336.0 218.080872 1024689.0 246.112015 1167800.0 289.224304 4041.0 450.119812 2939378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119659 PEPMASS=426.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methy lhydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C20H21N5O4S/c1-5-28-14-7-6-12(8-15(14)27-4)19-23-13(11(2)29-19)9-30-20-24-16-17(25(20)3)21-10-22-18(16)26/h6-8,10H,5,9H2,1-4H3,(H,21,22,26) INCHIAUX=BEGBNXSTFAFESI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119659 SCANS=17224 56.712528 2793.0 57.97517 61619.0 65.998383 3549.0 66.009117 3083.0 79.029892 11248.0 122.035713 6057.0 123.997612 3114.0 135.031418 5438.0 138.013199 18912.0 138.366379 2592.0 140.523773 2571.0 146.8293 2837.0 147.031433 61337.0 149.046463 45083.0 151.992218 11793.0 162.508102 2745.0 164.986786 3836.0 179.003479 486669.0 180.011292 2027589.0 181.019058 158031.0 181.037445 4505.0 185.406845 3367.0 426.124481 89454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119660 PEPMASS=396.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen- 3-yl)propanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)c(CCC(O)=NCc3ccc4c(c3)OCO4)c(=O)oc2c1 INCHI=InChI=1S/C22H21NO6/c1-13-16-5-4-15(26-2)10-19(16)29-22(25)17(13)6-8-21(24)23-11-14-3-7-18-20(9-14)28-12-27-18/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H,23,24) INCHIAUX=NOXAIIKFHLFPJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119660 SCANS=17225 50.015659 6492.0 51.02327 26490.0 53.03912 52258.0 65.038872 5404.0 67.054741 8484.0 77.038773 50678.0 79.054573 317977.0 81.033783 13664.0 91.054512 26302.0 92.356468 3964.0 95.049232 41969.0 101.949989 4183.0 103.054558 4203.0 105.033501 143947.0 105.044952 12155.0 107.049263 14632.0 115.054337 5013.0 116.062187 4179.0 128.062195 5895.0 129.069763 5203.0 134.637131 8077.0 135.044052 8876061.0 135.453644 8288.0 144.057205 18279.0 147.080109 27081.0 158.073395 7896.0 160.051895 5652.0 174.067795 8341.0 175.075607 116038.0 177.888229 4097.0 189.091446 15096.0 203.070236 2417802.0 203.824188 4130.0 217.085785 267214.0 245.080582 1222290.0 246.821564 3314.0 356.368622 3515.0 396.143036 64157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119661 PEPMASS=418.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen- 3-yl)propanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(C)c(CCC(O)=NCc3ccc4c(c3)OCO4)c(=O)oc2c1 INCHI=InChI=1S/C22H21NO6/c1-13-16-5-4-15(26-2)10-19(16)29-22(25)17(13)6-8-21(24)23-11-14-3-7-18-20(9-14)28-12-27-18/h3-5,7,9-10H,6,8,11-12H2,1-2H3,(H,23,24) INCHIAUX=NOXAIIKFHLFPJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119661 SCANS=17226 53.642632 2699.0 82.386726 3828.0 97.993141 3084.0 135.043961 7000.0 136.193207 3720.0 294.959503 2975.0 418.125702 6825066.0 439.321228 3809.0 442.063385 3703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119662 PEPMASS=368.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C18H17N5O2S/c1-10-5-4-6-12(7-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=QLAYDVWGSCFURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119662 SCANS=17227 53.03941 3750.0 59.049431 3499.0 65.038971 9016.0 69.033852 281017.0 73.950607 3738.0 74.216431 3566.0 79.650932 3593.0 91.054192 62608.0 104.281982 3402.0 109.064392 4516.0 116.049713 5153.0 117.057068 5992.0 117.069473 34902.0 118.064987 7579668.0 119.049118 72812.0 128.061447 4808.0 136.075623 37628.0 144.081741 3862.0 159.09198 44377.0 160.111694 4477.0 171.067444 4258.0 183.033539 106524.0 185.395432 4764.0 186.091125 9854980.0 219.335419 3727.0 227.117538 63976.0 246.148361 21784.0 266.027069 4042.0 368.116699 694161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119663 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C18H17N5O2S/c1-10-5-4-6-12(7-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=QLAYDVWGSCFURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119663 SCANS=17228 54.720959 3737.0 60.813889 2759.0 69.033836 64269.0 73.685852 3444.0 78.006271 3339.0 91.054466 6220.0 92.588577 2838.0 112.928802 2834.0 117.069962 3705.0 118.06501 1892220.0 133.441177 2981.0 136.075882 12729.0 149.13179 2926.0 159.091721 7507.0 186.09111 1350882.0 198.809738 2930.0 204.007156 72737.0 205.015198 404905.0 224.725937 3361.0 390.098724 3538217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119664 PEPMASS=366.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)c1 INCHI=InChI=1S/C18H17N5O2S/c1-10-5-4-6-12(7-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=QLAYDVWGSCFURK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119664 SCANS=17229 57.975422 13496.0 73.968452 2820.0 76.15612 2263.0 80.91671 38393.0 87.925003 3464.0 103.920578 9139.0 112.986351 3300.0 123.946297 3441.0 127.416901 2233.0 131.322037 2396.0 136.222641 2584.0 138.013123 12499.0 147.031448 8425.0 149.045944 3489.0 174.956284 3964.0 179.003311 82196.0 180.011108 317805.0 181.018845 78128.0 229.912537 3620.0 229.964264 18135.0 271.951263 3269.0 297.900055 4557.0 297.953613 6026.0 323.541382 2577.0 366.102905 74396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119665 PEPMASS=380.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-(6-methyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-7 -yloxy))acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)COc2ccc3c4c(c(=O)oc3c2C)CCC4)c1 INCHI=InChI=1S/C22H21NO5/c1-13-19(27-12-20(24)23-14-5-3-6-15(11-14)26-2)10-9-17-16-7-4-8-18(16)22(25)28-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,24) INCHIAUX=OWEIRXJAOJVYMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119665 SCANS=17230 53.039089 7047.0 73.950882 3270.0 79.054482 19153.0 80.049797 4315.0 81.530586 3023.0 82.396263 3762.0 83.013046 7497.0 86.639023 3405.0 91.054314 25085.0 92.050003 6764.0 92.06205 5329.0 92.375687 3621.0 93.057426 24842.0 94.04155 13996.0 94.065277 49103.0 103.054337 3677.0 104.049469 78162.0 105.070084 26516.0 106.065224 44112.0 107.049156 18853.0 108.057121 38901.0 108.080383 4632.0 109.05217 6263.0 109.064903 50448.0 115.054337 7184.0 117.069946 24807.0 119.085632 18125.0 121.05278 37482.0 121.063026 28181.0 122.061493 22789.0 122.072617 43317.0 123.044319 4860.0 123.067879 261807.0 124.075798 95900.0 125.06031 4524.0 128.062073 37765.0 129.069748 16869.0 130.077866 18922.0 131.085953 7630.0 132.044662 33020.0 132.054398 3958.0 133.064926 4760.0 133.101105 3680.0 134.060196 14426.0 136.075806 730749.0 141.069733 4153.0 142.077118 3527.0 143.085602 29516.0 144.056503 3213.0 145.064865 205487.0 145.100723 36427.0 147.080536 300635.0 149.047043 5314.0 150.054199 3947.0 151.039154 41468.0 153.069962 4084.0 155.086075 30950.0 157.064331 5448.0 158.0728 108531.0 159.080368 5994.0 160.051422 5969.0 161.059723 111048.0 161.096069 28648.0 163.038208 6084.0 164.070541 123619.0 165.078598 14817.0 171.080399 59736.0 173.096603 30910.0 174.067596 21171.0 175.039703 3869.0 187.075485 65414.0 188.083313 85344.0 189.054474 5621.0 189.091034 106234.0 199.074997 16550.0 201.091049 206074.0 211.075424 4667.0 211.76123 4154.0 215.069733 44480.0 216.078033 148735.0 217.086014 2414666.0 229.062485 6467.0 229.086029 117542.0 231.101822 5645.0 257.079834 34088.0 265.051392 2950.0 329.579865 3571.0 362.137146 5068.0 380.149048 2087289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119666 PEPMASS=378.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-(6-methyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-7 -yloxy))acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)COc2ccc3c4c(c(=O)oc3c2C)CCC4)c1 INCHI=InChI=1S/C22H21NO5/c1-13-19(27-12-20(24)23-14-5-3-6-15(11-14)26-2)10-9-17-16-7-4-8-18(16)22(25)28-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,24) INCHIAUX=OWEIRXJAOJVYMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119666 SCANS=17231 71.669006 2993.0 72.675743 2730.0 108.021507 34785.0 122.061272 6681.0 123.045311 52357.0 138.869263 2822.0 169.065689 26843.0 171.082291 27449.0 173.059753 3401.0 174.954544 3853.0 187.076416 12253.0 198.032196 31540.0 212.047989 5462.0 213.034027 5055.0 213.055984 86717.0 214.064072 4309.0 214.087479 7032.0 214.248535 5344.0 215.071609 5690242.0 246.05513 3951.0 252.051926 3441.0 255.068314 25898.0 290.082794 6362.0 304.098206 6010.0 320.129242 132302.0 378.134827 339251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119667 PEPMASS=424.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-(6-methyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-7 -yloxy))acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)COc2ccc3c4c(c(=O)oc3c2C)CCC4)c1 INCHI=InChI=1S/C22H21NO5/c1-13-19(27-12-20(24)23-14-5-3-6-15(11-14)26-2)10-9-17-16-7-4-8-18(16)22(25)28-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,24) INCHIAUX=OWEIRXJAOJVYMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119667 SCANS=17232 51.41909 2923.0 58.287491 2944.0 60.24229 2996.0 66.345573 2776.0 71.05394 2760.0 82.409233 2614.0 149.107117 2624.0 157.995865 3714.0 176.828751 2524.0 213.056503 4096.0 215.071564 782040.0 306.318604 2663.0 313.729095 2711.0 320.127502 18593.0 348.780518 2777.0 378.134705 167685.0 378.190094 5836.0 383.909637 3028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119668 PEPMASS=759.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-(6-methyl-4-oxo(1,2,3-trihydrocyclopenta[2,1-c]chromen-7 -yloxy))acetamide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)COc2ccc3c4c(c(=O)oc3c2C)CCC4)c1 INCHI=InChI=1S/C22H21NO5/c1-13-19(27-12-20(24)23-14-5-3-6-15(11-14)26-2)10-9-17-16-7-4-8-18(16)22(25)28-21(13)17/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H,23,24) INCHIAUX=OWEIRXJAOJVYMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119668 SCANS=17233 53.038979 6135.0 54.65218 3497.0 60.21611 3760.0 79.054428 6300.0 81.354424 3979.0 93.057343 20739.0 94.065323 25389.0 104.049393 32490.0 105.069809 6261.0 106.06498 16746.0 107.049507 6394.0 108.057007 20420.0 108.080856 4935.0 109.064934 32222.0 115.054176 5967.0 117.069908 5186.0 118.660713 5224.0 121.052147 20479.0 121.064987 18812.0 122.060471 15230.0 122.072479 30033.0 123.067863 195705.0 124.075737 68152.0 128.062088 17210.0 130.077682 6955.0 132.044189 23908.0 134.059982 7332.0 136.075745 447109.0 136.220108 4519.0 143.085449 8242.0 145.064819 93896.0 145.101807 17780.0 147.080521 129523.0 151.039108 16526.0 155.085663 15675.0 158.072769 43674.0 161.05925 47729.0 161.095856 8961.0 164.070465 94154.0 165.078033 8760.0 171.080475 34831.0 173.096146 17436.0 173.621979 4668.0 174.067535 6997.0 185.398483 3958.0 187.075821 33319.0 188.082886 49179.0 189.090683 58847.0 199.075317 6193.0 201.090927 219403.0 215.070755 29925.0 216.077927 122253.0 217.085907 1833004.0 229.085648 83183.0 257.082886 6307.0 330.51178 4485.0 379.386047 4069.0 380.148895 1926511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119669 PEPMASS=415.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=carbamoylmethyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}a cetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCC(=N)O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O5/c1-12-16(10-20(26)29-11-19(23)25)17-9-15(28-2)7-8-18(17)24(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H2,23,25) INCHIAUX=BJUOEHKZBXSYNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119669 SCANS=17234 75.023041 26552.0 79.017853 29930.0 86.999573 182026.0 93.03302 4109.0 110.999786 15786.0 111.043411 6051.0 112.42569 3335.0 114.994232 25689.0 118.660957 3316.0 125.015091 42302.0 126.994324 3270.0 129.009705 59496.0 136.229843 2959.0 138.994125 4749121.0 139.99794 4708.0 166.196945 4102.0 171.059433 5785.0 174.090973 70983.0 187.06134 5716.0 200.069672 26256.0 210.108734 8131.0 218.095764 7657.0 219.103806 11855.0 233.083389 5678.0 234.090439 85610.0 238.042053 4719.0 246.090668 30679.0 247.098495 33172.0 248.1064 40095.0 249.114044 17903.0 252.055832 30876.0 253.06369 4008.0 254.036163 16530.0 254.071915 20459.0 256.087677 6784.0 259.099457 4453.0 261.078857 25522.0 262.08551 123583.0 267.043518 49820.0 268.051361 51337.0 269.059387 16844.0 276.101257 38821.0 277.109222 20674.0 280.051239 22356.0 281.059052 73368.0 282.030579 263806.0 282.067108 76273.0 284.082916 16914.0 287.049561 35644.0 289.328766 3274.0 294.066406 7890.0 295.074432 4268.0 296.046051 304238.0 297.053986 218998.0 312.077209 2428994.0 340.071869 41974.0 373.033966 51983.0 374.036682 480260.0 398.076935 4229.0 407.007507 13768.0 415.055664 9540.0 425.020721 36795.0 502.261078 3216.0 554.94281 4030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119670 PEPMASS=437.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=carbamoylmethyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}a cetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCC(=N)O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O5/c1-12-16(10-20(26)29-11-19(23)25)17-9-15(28-2)7-8-18(17)24(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H2,23,25) INCHIAUX=BJUOEHKZBXSYNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119670 SCANS=17235 51.808041 3249.0 57.158619 3354.0 64.150749 2775.0 104.285942 3770.0 129.15065 2986.0 138.993881 3629.0 140.991684 3417.0 269.631531 2809.0 303.18811 3952.0 421.452698 3552.0 437.085968 4320427.0 439.459808 3779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119671 PEPMASS=459.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=carbamoylmethyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}a cetate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCC(=N)O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O5/c1-12-16(10-20(26)29-11-19(23)25)17-9-15(28-2)7-8-18(17)24(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H2,23,25) INCHIAUX=BJUOEHKZBXSYNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119671 SCANS=17236 66.754677 2444.0 67.541946 2366.0 68.995338 64625.0 69.991592 2292.0 74.0243 36597.0 90.553673 2507.0 90.840263 2402.0 111.000664 3834.0 112.110207 2567.0 112.98539 97898.0 123.326576 2538.0 152.547897 2790.0 154.99028 34727.0 157.053787 9802.0 180.988327 18530.0 184.039734 42545.0 192.990479 3239.0 199.063354 68011.0 199.081451 3468.0 200.071854 6210.0 200.994949 3011.0 204.988663 3149.0 242.985764 3897.0 265.029785 2558.0 266.038177 24723.0 267.045929 51187.0 275.102325 22237.0 279.045807 4377.0 290.984314 2647.0 295.041748 6014.0 304.982697 17651.0 321.044617 4290.0 323.03894 4345.0 338.058533 138974.0 349.039703 12199.0 354.979523 46800.0 374.98587 25023.0 394.99588 3715.0 413.090851 61147.0 418.976654 3223.0 458.991943 5264.0 869.495972 3073.0 882.287903 2991.0 928.095703 2565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119672 PEPMASS=413.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=carbamoylmethyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}a cetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCC(=N)O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C21H19ClN2O5/c1-12-16(10-20(26)29-11-19(23)25)17-9-15(28-2)7-8-18(17)24(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H2,23,25) INCHIAUX=BJUOEHKZBXSYNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119672 SCANS=17237 59.08548 2973.0 62.120701 2506.0 62.98893 2930.0 64.999458 2480.0 74.024406 382862.0 100.00386 23028.0 111.001068 3005.0 118.992523 4304.0 149.801224 2531.0 154.990692 36278.0 156.045578 36124.0 157.052704 9808.0 158.061066 25854.0 177.247513 3118.0 184.040268 632023.0 192.989716 5413.0 199.063766 280016.0 200.070801 3398.0 212.012558 3327.0 231.069397 5831.0 234.056488 6736.0 246.05748 2999.0 250.04245 3552.0 254.039337 3734.0 255.044785 5387.0 265.030487 41541.0 266.03775 272830.0 267.045654 126057.0 269.06073 5356.0 278.038116 14628.0 278.988281 4360.0 279.046265 25021.0 280.017059 4827.0 280.05426 3869.0 281.024902 3591.0 282.033295 30692.0 282.069397 54832.0 294.033325 20862.0 294.070648 9230.0 295.040649 39743.0 296.050049 4777.0 297.055573 14699.0 300.080322 12774.0 306.035492 4744.0 306.979279 5392.0 310.062866 38121.0 312.079865 17975.0 323.035492 11441.0 326.060699 6568.0 338.058868 1004602.0 350.257996 3004.0 355.085938 6006.0 372.980194 2951.0 392.976532 10254.0 412.992676 20329.0 413.090881 89791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119673 PEPMASS=458.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3,4,5-trimethoxyphenyl)(1,3-oxazol-4-yl)]methylth io}hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc(OC)c1OC INCHI=InChI=1S/C21H23N5O5S/c1-10-13(9-32-21-25-16-18(26(21)3)22-11(2)23-19(16)27)24-20(31-10)12-7-14(28-4)17(30-6)15(8-12)29-5/h7-8H,9H2,1-6H3,(H,22,23,27) INCHIAUX=UDDHQXIMPZISOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119673 SCANS=17238 50.574921 3458.0 56.067638 4647.0 57.019039 3530.0 63.759869 3459.0 65.45533 3597.0 69.033943 63064.0 79.054817 4912.0 92.370369 4567.0 93.033791 8282.0 103.403816 3507.0 104.049316 16665.0 104.274773 5487.0 105.057037 23929.0 114.071472 3480.0 120.04438 107298.0 124.051193 6210.0 132.044647 21168.0 133.052505 24698.0 134.035843 4049.0 136.039352 9282.0 136.201859 4796.0 139.075012 15565.0 148.039291 590068.0 150.054749 89889.0 151.061707 4002.0 152.046753 47089.0 159.691391 4298.0 160.039337 65320.0 161.047104 284374.0 162.018478 5573.0 163.039261 4975.0 163.062363 14296.0 164.034073 107847.0 166.049484 46178.0 178.049728 346220.0 179.057632 251524.0 179.075882 6092.0 184.036621 90110.0 188.07048 19652.0 193.072006 41551.0 193.086441 69210.0 194.081177 6987737.0 195.064957 56548.0 197.049026 77214.0 199.121872 3793.0 200.070786 7189.0 201.079025 4593.0 204.065063 19694.0 212.090775 17302.0 216.065323 118655.0 217.073135 7659.0 218.080978 31675.0 219.090439 6543.0 223.620743 4080.0 228.065887 9181.0 229.073242 440793.0 232.060623 45289.0 235.107742 40808.0 246.075241 31239.0 247.083832 32648.0 261.064209 14758.0 262.107208 7943353.0 264.842133 4683.0 316.685516 4280.0 333.583832 3735.0 458.148712 253777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119674 PEPMASS=480.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3,4,5-trimethoxyphenyl)(1,3-oxazol-4-yl)]methylth io}hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc(OC)c1OC INCHI=InChI=1S/C21H23N5O5S/c1-10-13(9-32-21-25-16-18(26(21)3)22-11(2)23-19(16)27)24-20(31-10)12-7-14(28-4)17(30-6)15(8-12)29-5/h7-8H,9H2,1-6H3,(H,22,23,27) INCHIAUX=UDDHQXIMPZISOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119674 SCANS=17239 51.0858 2792.0 55.93502 2752.0 60.53186 2653.0 69.033928 6956.0 81.491257 3110.0 91.055458 2882.0 96.706688 2792.0 104.277847 3197.0 118.64122 3820.0 148.03923 94859.0 150.055115 6948.0 160.039444 12708.0 161.04715 41472.0 164.034058 17559.0 166.050003 6287.0 170.185013 3108.0 178.049591 55532.0 179.057663 53001.0 184.036621 12321.0 193.07016 4083.0 193.086487 14525.0 194.081161 1489307.0 212.090988 2996.0 216.064896 21562.0 218.023743 46883.0 218.081146 5327.0 219.00647 7598.0 219.030884 225464.0 229.073395 87602.0 232.060791 5241.0 235.107483 11269.0 246.075027 4910.0 247.083954 3153.0 262.107208 683184.0 480.13089 2309096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119675 PEPMASS=456.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,9-dimethyl-8-{[5-methyl-2-(3,4,5-trimethoxyphenyl)(1,3-oxazol-4-yl)]methylth io}hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc(OC)c1OC INCHI=InChI=1S/C21H23N5O5S/c1-10-13(9-32-21-25-16-18(26(21)3)22-11(2)23-19(16)27)24-20(31-10)12-7-14(28-4)17(30-6)15(8-12)29-5/h7-8H,9H2,1-6H3,(H,22,23,27) INCHIAUX=UDDHQXIMPZISOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119675 SCANS=17240 57.975288 13257.0 68.274918 2277.0 87.176941 2782.0 92.386414 3152.0 152.028839 16631.0 161.047211 12889.0 163.062607 3423.0 163.486847 2518.0 166.006927 2987.0 193.018906 91309.0 194.026611 468989.0 195.034454 108287.0 213.264297 2548.0 264.704498 3022.0 313.67804 2553.0 456.134277 65239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119676 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',5'-Trihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+ INCHIAUX=NXTSNFDLQUTBRV-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119676 SCANS=17241 60.710011 2366.0 67.018944 3132.0 69.034203 72400.0 71.013382 4656.0 79.018478 11133.0 81.034248 85451.0 85.029266 38974.0 91.05545 2703.0 92.403214 2652.0 92.995552 20825.0 93.034348 156077.0 95.01358 69155.0 97.029182 42894.0 104.316757 3530.0 107.01371 27133.0 108.012939 5831.0 108.02153 325293.0 109.029282 987547.0 111.689552 2310.0 117.034317 105738.0 118.692596 2797.0 119.049957 858939.0 121.029022 12804.0 121.206657 2523.0 123.008476 67689.0 125.024101 49790.0 133.029373 4840.0 135.008499 43517.0 137.024155 17062.0 145.029114 13656.0 149.023941 85744.0 158.01915 3461.0 160.016937 2830.0 161.024078 148959.0 185.460373 2886.0 209.060547 9359.0 211.076599 3563.0 237.055145 21031.0 254.98616 60583.0 255.066101 390146.0 255.159988 20228.0 257.455902 2615.0 261.417023 2424.0 268.704132 2726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119677 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',5'-Trihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+ INCHIAUX=NXTSNFDLQUTBRV-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119677 SCANS=17242 53.039051 23586.0 55.018269 3507.0 56.965271 3220.0 68.506477 2882.0 68.99749 19090.0 79.054367 3146.0 81.033768 512981.0 83.012863 16037.0 91.054337 62890.0 95.012718 6762.0 96.020683 246595.0 101.023537 6111.0 103.054329 98439.0 106.491348 2845.0 107.049103 99168.0 109.028442 74714.0 111.007637 110582.0 111.01622 4560.0 119.049072 20129.0 125.021912 2969.0 127.039047 81108.0 131.049133 6005.0 135.044113 30822.0 136.609375 6481.0 137.0233 4942458.0 137.439301 5181.0 141.069962 15450.0 144.056747 3954.0 145.028412 3439.0 147.043823 42739.0 153.069107 5205.0 155.033646 6480.0 155.085709 13537.0 159.080521 11811.0 163.038864 340051.0 165.069611 27907.0 169.064346 24050.0 183.080078 15307.0 185.413437 3323.0 187.074921 18666.0 197.060791 24705.0 211.07518 12013.0 215.069901 122658.0 215.093582 5025.0 238.057861 3573.0 239.069931 554232.0 257.080475 325338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119678 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2',5'-Trihydroxychalcone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+ INCHIAUX=NXTSNFDLQUTBRV-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119678 SCANS=17243 66.759392 3368.0 69.034111 20864.0 78.175507 2510.0 80.607193 2558.0 81.034447 31161.0 85.029221 16070.0 93.034523 49900.0 95.013741 30011.0 97.02906 13701.0 105.097527 2927.0 107.013603 6124.0 108.021713 111652.0 109.029411 327789.0 115.477943 2482.0 117.03466 36738.0 119.050163 252897.0 123.009003 18613.0 125.024422 24218.0 135.00885 22783.0 137.023895 6603.0 145.029434 4779.0 149.024429 27410.0 151.711899 2776.0 161.024185 49786.0 209.062225 3619.0 210.133148 3875.0 237.055939 3603.0 255.066376 364118.0 306.92038 3881.0 341.103577 2776.0 444.385406 3244.0 455.730591 3025.0 501.876373 2878.0 524.239197 3065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119679 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2',5'-Trihydroxychalcone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1O)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O4/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,16-17,19H/b7-5+ INCHIAUX=NXTSNFDLQUTBRV-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119679 SCANS=17244 55.018261 44130.0 56.96521 2996.0 65.038879 10877.0 74.079536 3301.0 103.053581 9233.0 104.294144 3078.0 105.033241 5723.0 115.053993 32431.0 118.040489 3601.0 120.780602 2834.0 121.028107 4652.0 129.06987 23921.0 131.048935 21841.0 136.220566 4115.0 141.069687 60271.0 145.028442 5709.0 152.061676 29371.0 153.055527 3364.0 153.069656 110798.0 154.077728 24191.0 155.085327 184569.0 157.065002 28515.0 165.069687 458027.0 166.077362 15040.0 168.056564 45521.0 169.06456 25269.0 171.043686 4178.0 176.062271 12171.0 177.070816 10068.0 181.064484 47836.0 181.643509 2706.0 182.072815 33389.0 183.080215 211920.0 193.062637 17386.0 193.076416 25292.0 194.072556 17510.0 197.059601 16395.0 210.067047 28453.0 210.924301 3849.0 211.075211 139815.0 221.059021 24223.0 222.068054 4703.0 226.307053 2610.0 237.054031 4449.0 238.030411 2829.0 238.057724 119675.0 239.069855 4661902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119680 PEPMASS=602.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(C)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-10-12-26(13-11-24)40-33(43)36(6)19-18-35(5)20-21-38(8)27(28(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,28,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=SITLREUMPRXNMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119680 SCANS=17245 50.94709 2784.0 55.054649 6529.0 60.52457 3040.0 67.054642 19049.0 69.070236 14722.0 69.423523 2976.0 72.309647 2926.0 79.054497 16180.0 81.070183 61771.0 82.048401 2795.0 83.049347 15386.0 83.085587 9766.0 90.595459 2888.0 91.054398 16038.0 92.359772 2840.0 93.070053 36756.0 95.085617 104375.0 97.065002 5322.0 97.100868 4345.0 104.261497 3277.0 105.069946 43014.0 106.065033 5148.0 107.085426 65801.0 108.08075 3988.0 109.064728 2713.0 109.101173 42721.0 119.08548 82432.0 121.064209 4937.0 121.100983 57198.0 123.080482 5362.0 123.116768 15250.0 126.590103 2919.0 131.08548 14617.0 133.100983 64606.0 134.059784 6680.0 135.080521 14079.0 135.11673 43836.0 143.08551 5016.0 145.101334 21890.0 147.080444 3891.0 147.117142 34955.0 149.096008 18097.0 149.132523 5375.0 157.100616 6963.0 159.116623 18016.0 161.0961 13933.0 161.132233 17099.0 171.117172 5384.0 173.131973 21639.0 175.112335 6616.0 175.147537 39526.0 182.232635 3363.0 183.835327 2908.0 187.148148 6417.0 189.12767 6072.0 189.163452 57413.0 191.17894 5595.0 197.13327 4774.0 199.148285 7298.0 211.146805 4470.0 215.143326 3959.0 216.213211 2994.0 217.158554 27897.0 227.179855 3942.0 324.23175 11492.0 328.90332 3152.0 347.171387 3787.0 407.330505 4614.0 467.351105 32273.0 542.400696 4034.0 602.419434 486479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119681 PEPMASS=624.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(C)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-10-12-26(13-11-24)40-33(43)36(6)19-18-35(5)20-21-38(8)27(28(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,28,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=SITLREUMPRXNMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119681 SCANS=17246 90.869881 3478.0 90.976883 30093.0 95.085381 7160.0 107.085167 3869.0 118.635696 3071.0 126.142853 2740.0 129.617691 2908.0 158.963699 5584.0 165.089157 3331.0 175.148514 3044.0 187.171066 2814.0 189.163757 3676.0 199.148499 3905.0 199.50322 3310.0 215.774811 4275.0 216.922989 7108.0 226.951126 14036.0 280.78244 3748.0 289.229523 2903.0 352.800903 2983.0 352.894592 11471.0 420.787201 5358.0 420.885681 4100.0 564.381165 17090.0 624.40155 646195.0 642.413452 94179.0 665.428772 129030.0 680.719666 3568.0 684.460999 5894.0 1165.155273 3687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119682 PEPMASS=600.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(C)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-10-12-26(13-11-24)40-33(43)36(6)19-18-35(5)20-21-38(8)27(28(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,28,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=SITLREUMPRXNMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119682 SCANS=17247 90.933594 23901.0 104.295822 3139.0 106.066223 564262.0 122.061417 4600.0 150.055893 11523.0 166.443024 3478.0 188.108078 41966.0 192.92984 4401.0 245.294815 3046.0 328.903442 6592.0 391.301056 110211.0 405.316498 30494.0 451.253357 6954.0 451.322205 137945.0 465.339569 28865.0 510.337067 3661.0 524.353638 4021.0 540.385681 502583.0 570.362061 4899.0 589.002869 3604.0 600.407104 2195156.0 919.295593 4657.0 1111.696411 5214.0 1223.535889 3827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119683 PEPMASS=646.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(4-methylphenyl)carbamoyl]-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(C)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H55NO4/c1-24-10-12-26(13-11-24)40-33(43)36(6)19-18-35(5)20-21-38(8)27(28(35)23-36)22-29(42)32-37(7)16-15-31(44-25(2)41)34(3,4)30(37)14-17-39(32,38)9/h10-13,22,28,30-32H,14-21,23H2,1-9H3,(H,40,43) INCHIAUX=SITLREUMPRXNMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119683 SCANS=17248 102.956749 82522.0 104.286331 3861.0 106.066261 81252.0 112.985764 46146.0 136.212509 3223.0 170.943771 5531.0 188.10817 3828.0 188.254013 3123.0 238.8367 38010.0 238.93161 31970.0 248.960526 6021.0 250.810852 3107.0 274.481842 3074.0 306.825439 5213.0 306.919647 43294.0 316.948883 3372.0 374.810577 6719.0 374.908356 18903.0 391.301392 15633.0 405.31076 3580.0 451.323792 33219.0 465.339966 6386.0 540.385681 107264.0 600.407166 579583.0 775.999817 3429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119684 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119684 SCANS=17249 54.227871 133965.0 66.735657 147005.0 91.055641 278725.0 93.034576 1604570.0 104.274323 171534.0 115.761322 172912.0 117.03434 321198.0 119.050362 162913536.0 143.327988 153835.0 162.839508 222489.0 163.040375 12493694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119685 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119685 SCANS=17250 55.650909 2029.0 66.763397 2281.0 68.926208 2060.0 88.713516 2256.0 92.406616 3372.0 92.995491 10837.0 93.034721 4397.0 104.316002 3085.0 113.78421 2284.0 116.928833 2545.0 118.992653 69088.0 119.050308 814600.0 142.992599 2794.0 162.839096 4258.0 162.894012 58853.0 163.040466 80516.0 177.655212 2468.0 177.880951 2515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119686 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119686 SCANS=17251 91.055351 19323.0 92.12442 2500.0 92.374336 2496.0 93.03434 76048.0 93.040337 3899.0 104.27993 3256.0 114.898613 2610.0 117.034698 15448.0 118.710869 3968.0 119.050102 6422430.0 119.391319 3821.0 162.893097 16576.0 163.039825 425795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119687 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119687 SCANS=17252 53.03936 73265.0 55.149971 47108.0 65.039322 303074.0 75.086029 48736.0 91.05471 6623110.0 95.049606 326386.0 119.049339 15341920.0 123.043968 384047.0 134.016037 49394.0 137.980408 49890.0 147.043991 24670868.0 165.054306 474525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119688 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119688 SCANS=17253 50.17664 35224.0 53.039299 47392.0 65.0392 862699.0 66.729027 43059.0 73.93959 40090.0 91.054741 10914418.0 92.358833 51909.0 104.266327 43233.0 104.673317 39129.0 119.049347 13319055.0 147.043976 7699526.0 157.94223 45152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119689 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119689 SCANS=17254 57.974602 2434.0 65.039284 12893.0 66.75444 2758.0 73.96769 3723.0 84.959938 2947.0 91.054466 452508.0 94.667023 2769.0 95.049179 25964.0 118.680061 3468.0 119.049278 1653304.0 123.044273 56215.0 147.044128 3732763.0 163.932938 3237.0 165.054672 66230.0 165.127838 3000.0 201.80722 2612.0 325.882294 3025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119690 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119690 SCANS=17255 56.432499 2119.0 64.927559 3731.0 65.038933 66092.0 66.732773 2272.0 72.574631 2282.0 82.261948 2244.0 91.054321 1132568.0 92.363983 3432.0 97.007423 3276.0 99.778389 2575.0 104.267326 2643.0 108.493584 3875.0 117.002258 2533.0 119.049103 1523487.0 123.96418 16341.0 124.014847 30074.0 125.279358 2786.0 136.189758 2823.0 137.011673 27831.0 147.043945 836261.0 155.022232 13077.0 168.75415 2434.0 174.57309 2459.0 220.059143 2388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119691 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119691 SCANS=17256 53.03894 2291.0 64.927933 20585.0 65.039047 89507.0 91.054466 1171866.0 92.397789 3380.0 97.007591 2245.0 103.058388 2610.0 113.953781 2595.0 119.049271 1327401.0 123.964348 37867.0 124.014923 44397.0 127.72435 2694.0 144.595795 2354.0 147.044113 718994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119692 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119692 SCANS=17257 56.965351 3617.0 57.504879 2529.0 58.251228 2828.0 62.01886 58432.0 63.376461 2935.0 65.038872 23504.0 71.066132 2980.0 75.39283 3147.0 79.016678 3675.0 79.021423 67203.0 82.383293 4292.0 84.959869 227581.0 86.95591 32485.0 86.96389 12368.0 91.054291 678976.0 95.049118 34184.0 102.970253 30775.0 103.054298 3473.0 104.265503 3423.0 104.966431 3822.0 106.976196 13582.0 114.487587 44928.0 114.98613 44927.0 115.981232 59987.0 116.479637 5173.0 118.63356 2687.0 119.049103 2244116.0 120.980507 4445.0 123.04393 77256.0 123.492844 73153.0 123.991203 49235.0 124.986107 3790.0 126.494591 5436.0 134.919617 25858.0 137.011627 22536.0 137.475586 4290.0 144.489075 3309.0 144.987778 19184.0 146.583572 3932.0 147.043945 4825290.0 147.506332 3620.0 148.004395 2801.0 149.9543 4847.0 150.950943 30376.0 152.929825 5279.0 154.983429 3002.0 155.022034 11408.0 165.006668 11943.0 165.054474 75089.0 167.954559 6035.0 168.961792 25431.0 178.079132 2934.0 182.979538 3830.0 185.964294 12554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119693 PEPMASS=327.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119693 SCANS=17258 57.47126 2364.0 69.915871 2213.0 82.425072 2423.0 92.409103 2246.0 102.948997 3710.0 119.050217 50558.0 163.040115 21983.0 164.517563 2267.0 174.299408 2500.0 230.286942 2419.0 237.092606 3537.0 276.661163 2151.0 283.098846 5106.0 327.087952 37905.0 347.511566 2155.0 349.0961 2286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119694 PEPMASS=459.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-furylmethyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]d ec-3-yl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=NCc2ccco2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O6/c1-30-20-13-17(14-21(31-2)24(20)32-3)23-19-8-4-5-9-25(19,29)10-11-27(23)16-22(28)26-15-18-7-6-12-33-18/h6-7,12-14,19,23,29H,4-5,8-11,15-16H2,1-3H3,(H,26,28) INCHIAUX=GNGWXSYWMDWUTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119694 SCANS=17259 53.03907 90702.0 53.895691 2993.0 55.054642 3205.0 56.050011 14710.0 64.06633 3376.0 65.038963 7486.0 67.054588 133495.0 71.060944 11562.0 71.441597 2816.0 75.055687 4958.0 79.054573 17890.0 81.033752 3416557.0 81.070168 24069.0 87.05555 26432.0 91.054283 30680.0 93.070213 5531.0 99.055443 20274.0 107.049309 3141.0 107.085297 13720.0 109.101097 31230.0 110.059982 15361.0 113.070877 5984.0 118.65773 3833.0 119.085136 35465.0 123.043617 5632.0 136.051895 4835.0 137.059631 6366.0 138.067657 15983.0 138.68898 2952.0 146.98439 2926.0 148.051636 32429.0 151.075516 4545.0 154.062576 20336.0 155.08136 101920.0 155.978439 2961.0 166.062378 68036.0 167.081604 251989.0 169.085922 5103.0 176.083267 13598.0 177.079117 6759.0 181.082916 367793.0 181.099564 119584.0 188.083832 5235.0 189.090683 4810.0 191.070557 5621.0 192.07872 5782.0 195.101425 5266.0 199.109756 3342.0 201.091125 11896.0 202.09935 7033.0 204.078064 5354.0 205.087387 3848.0 207.101913 18890.0 209.167496 4701.0 209.18573 3971.0 213.126785 4148.0 215.10817 4156.0 219.102036 15182.0 229.121643 20562.0 230.130585 12438.0 233.116364 6137.0 241.122559 6361.0 242.119049 3917.0 244.145874 17644.0 256.144073 7544.0 261.149567 22263.0 268.912262 3142.0 270.148468 12889.0 274.14328 3487.0 275.163971 46612.0 279.15976 4834.0 284.163239 23643.0 285.172119 13141.0 287.163666 85779.0 288.159393 4840.0 293.17395 7295.0 302.176392 11785.0 305.172882 3777.0 316.188965 16114.0 333.144135 13904.0 334.202362 6257.0 334.606079 3298.0 420.345642 3623.0 441.237732 559089.0 459.248199 596894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119695 PEPMASS=481.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-furylmethyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]d ec-3-yl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=NCc2ccco2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O6/c1-30-20-13-17(14-21(31-2)24(20)32-3)23-19-8-4-5-9-25(19,29)10-11-27(23)16-22(28)26-15-18-7-6-12-33-18/h6-7,12-14,19,23,29H,4-5,8-11,15-16H2,1-3H3,(H,26,28) INCHIAUX=GNGWXSYWMDWUTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119695 SCANS=17260 71.860863 2465.0 73.092377 2667.0 73.958397 2871.0 82.058022 2441.0 82.404533 3850.0 90.231087 2660.0 104.295288 3591.0 118.977173 2698.0 166.233826 3305.0 176.017715 2961.0 189.051849 3523.0 235.743835 3063.0 285.13031 2898.0 463.228119 3355.0 481.230133 1637554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119696 PEPMASS=503.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-furylmethyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]d ec-3-yl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=NCc2ccco2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O6/c1-30-20-13-17(14-21(31-2)24(20)32-3)23-19-8-4-5-9-25(19,29)10-11-27(23)16-22(28)26-15-18-7-6-12-33-18/h6-7,12-14,19,23,29H,4-5,8-11,15-16H2,1-3H3,(H,26,28) INCHIAUX=GNGWXSYWMDWUTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119696 SCANS=17261 51.458408 2087.0 66.754547 3219.0 73.967453 2786.0 92.394112 3781.0 231.704926 2423.0 389.83197 2729.0 399.382629 2806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119697 PEPMASS=493.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-furylmethyl)-2-[6-hydroxy-2-(3,4,5-trimethoxyphenyl)-3-azabicyclo[4.4.0]d ec-3-yl]acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3CCCCC3(O)CCN2CC(O)=NCc2ccco2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O6/c1-30-20-13-17(14-21(31-2)24(20)32-3)23-19-8-4-5-9-25(19,29)10-11-27(23)16-22(28)26-15-18-7-6-12-33-18/h6-7,12-14,19,23,29H,4-5,8-11,15-16H2,1-3H3,(H,26,28) INCHIAUX=GNGWXSYWMDWUTA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119697 SCANS=17262 65.3032 2728.0 75.761436 2336.0 82.419319 2945.0 84.866043 2460.0 85.289093 2300.0 97.871399 2489.0 136.245041 3161.0 219.838776 2554.0 220.699402 2916.0 248.720093 2481.0 395.293549 2392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119698 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-10(2)11-4-6-12(7-5-11)20-13(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h4-7,9-10H,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=NPPPAQHDLFSFKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119698 SCANS=17263 57.045109 6644.0 58.99527 4160.0 66.74855 2650.0 79.054283 10981.0 84.98568 11819.0 91.053947 4989.0 92.387291 3034.0 104.501991 3272.0 105.033592 5389.0 106.064987 81757.0 107.023979 4615.0 108.055252 7041.0 111.042664 7320.0 117.057243 5392.0 123.031387 3151.0 124.050377 7112.0 132.044281 19383.0 133.050293 4382.0 133.088409 14430.0 134.059982 116869.0 137.045685 74344.0 139.991196 27906.0 144.080765 57857.0 146.0961 18531.0 148.112 41077.0 149.045593 85210.0 150.012314 3094.0 150.053574 100847.0 150.995712 31603.0 151.061295 244339.0 152.027191 5534.0 153.023041 12846.0 154.007126 7004.0 157.98999 4673.0 159.104233 17828.0 161.045654 13329.0 162.053329 52495.0 163.061142 87124.0 168.022186 63355.0 170.037979 5237.0 177.022385 7194.0 179.055252 3591.0 181.017639 901496.0 183.033035 16109.0 185.427841 3788.0 186.032318 13737.0 195.033356 2393333.0 213.04361 28530.0 222.044556 13394.0 223.028152 2989134.0 236.059906 32936.0 297.065704 4231.0 340.124146 11995.0 358.132385 87670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119699 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-10(2)11-4-6-12(7-5-11)20-13(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h4-7,9-10H,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=NPPPAQHDLFSFKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119699 SCANS=17264 57.975288 33372.0 65.998283 7447.0 66.755173 3860.0 79.02491 3231.0 79.029968 61109.0 89.520576 2834.0 92.025192 4860.0 96.816643 2597.0 98.255241 2565.0 106.040977 30027.0 122.036133 9861.0 134.023315 51406.0 135.031067 3360.0 138.013031 29001.0 147.030807 22622.0 149.046768 532333.0 152.028885 16591.0 159.092224 3094.0 165.041824 12053.0 172.076355 10678.0 173.084183 4852.0 178.06897 5429.0 178.985153 4386.0 179.003281 177543.0 180.011047 861374.0 181.01886 304532.0 181.037552 6360.0 193.018799 27774.0 195.034424 77917.0 206.064468 74486.0 208.562515 11395.0 221.01387 38708.0 232.027115 2869.0 266.10437 4136.0 282.135986 67568.0 292.558197 2941.0 298.114868 4078.0 303.254517 2981.0 313.113708 4304.0 356.118988 378059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119700 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-10(2)11-4-6-12(7-5-11)20-13(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h4-7,9-10H,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=NPPPAQHDLFSFKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119700 SCANS=17265 52.11142 2523.0 52.919941 2845.0 55.92078 2731.0 90.542961 2939.0 92.287437 2753.0 92.386032 4306.0 114.303497 2658.0 130.10321 2904.0 173.044266 4456.0 185.605591 2646.0 204.00769 66988.0 213.037857 4930.0 245.009964 20616.0 269.015381 3437.0 365.09314 3092.0 380.114624 3321425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119701 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-10(2)11-4-6-12(7-5-11)20-13(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h4-7,9-10H,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=NPPPAQHDLFSFKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119701 SCANS=17266 52.038891 3416.0 55.549591 2757.0 57.975441 5831.0 66.690819 3118.0 70.496941 2785.0 79.030167 16731.0 79.638329 3148.0 80.395302 2950.0 92.400543 4086.0 106.040962 6588.0 109.784447 3062.0 134.023468 12685.0 138.013336 6982.0 147.031052 5082.0 149.046936 173324.0 152.028503 6236.0 157.232803 2847.0 165.984024 3273.0 166.43689 3284.0 172.077103 6584.0 179.00322 49839.0 180.011307 267803.0 181.018982 96323.0 193.018967 5615.0 195.035217 19691.0 206.064163 4646.0 221.015137 4370.0 282.135773 22365.0 353.805603 3210.0 356.118927 340670.0 510.09729 3886.0 605.510681 3425.0 653.843018 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119702 PEPMASS=397.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H25ClN2O5/c1-5-6-7-8-27-18(24)15-11(2)22(3)19(25)21-16(15)12-9-13(20)17(23)14(10-12)26-4/h9-10,16,23H,5-8H2,1-4H3,(H,21,25) INCHIAUX=HYLVOBYVKYVWPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119702 SCANS=17267 56.049969 3972417.0 58.029179 18744.0 66.740517 3631.0 70.029266 3127.0 71.085747 7472.0 73.955643 3020.0 74.060387 50257.0 75.055573 99672.0 82.028908 50967.0 82.066116 3274.0 82.403717 3590.0 82.731087 3331.0 94.028717 15169.0 96.044502 17042.0 98.060066 195781.0 98.99984 7563.0 102.046227 3559.0 103.054268 4723.0 112.038849 3703.0 114.05484 14223.0 115.054092 25228.0 116.062134 5157.0 117.069771 8149.0 122.999397 7518.0 123.044411 3920.0 126.994492 194432.0 131.049438 4071.0 137.014969 25713.0 139.778763 3501.0 142.049103 3528.0 143.049072 6108.0 143.996826 13651.0 144.056778 5962.0 145.064774 28304.0 149.015244 57939.0 150.994522 22706.0 151.050003 205448.0 155.060944 4758.0 159.020767 77042.0 159.044205 20523.0 161.059113 5674.0 165.010223 60171.0 167.997284 8166.0 168.020752 5336.0 169.005707 5565.0 169.060608 287793.0 170.058151 3416.0 171.02037 78401.0 171.044556 4422.0 171.06813 4801.0 172.052505 4469.0 173.05986 5270.0 174.054184 4175.0 174.067932 56479.0 177.00975 125367.0 178.042404 7659.0 178.989426 71826.0 179.025284 4287.0 183.020737 21549.0 184.133804 4588.0 185.000488 4822.0 186.149017 18150.0 187.015457 144314.0 187.062515 4250.0 188.070267 31044.0 189.078156 16477.0 191.997757 11849.0 192.020889 27884.0 193.005127 30743.0 194.012375 59728.0 195.992798 5898.0 200.048523 6829.0 201.054886 18092.0 202.063843 3744.0 202.085388 5056.0 203.093674 44015.0 205.005371 28672.0 206.036179 73844.0 206.056213 4014.0 207.045349 5263.0 209.036652 206327.0 211.015396 214576.0 212.010788 63118.0 216.065933 13573.0 217.074066 4532.0 218.058319 4390.0 219.992279 50815.0 220.016052 13729.0 220.999954 38827.0 222.031219 3712.0 223.039185 40013.0 224.046844 121367.0 230.082184 3611.0 231.089706 13162.0 234.032166 28816.0 235.015259 365015.0 237.030762 4717.0 238.001846 15988.0 238.062546 126402.0 239.138657 315883.0 251.034302 7546.0 252.041901 38435.0 253.025757 469041.0 257.093933 16329.0 266.057434 504665.0 274.239349 3499.0 284.06778 85144.0 309.063019 38817.0 323.104401 28746.0 333.121094 3467.0 340.129669 42299.0 354.145966 2187107.0 397.151825 1409881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119703 PEPMASS=793.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H25ClN2O5/c1-5-6-7-8-27-18(24)15-11(2)22(3)19(25)21-16(15)12-9-13(20)17(23)14(10-12)26-4/h9-10,16,23H,5-8H2,1-4H3,(H,21,25) INCHIAUX=HYLVOBYVKYVWPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119703 SCANS=17268 56.049961 1797925.0 58.029251 7677.0 59.024799 3796.0 62.997669 3673.0 65.038963 4790.0 71.085747 6939.0 74.060349 24642.0 75.055672 33713.0 82.028908 15953.0 96.044388 5137.0 98.060043 815513.0 114.055 4853.0 116.070427 152863.0 116.079132 6488.0 126.994362 54860.0 142.049759 157562.0 145.064575 10107.0 149.014648 7148.0 151.05011 113151.0 159.020828 22620.0 165.010345 22558.0 168.992111 43463.0 169.060562 232340.0 171.020355 34724.0 174.068314 15012.0 175.015686 8102.0 177.009979 53573.0 178.989792 16457.0 179.983948 5171.0 184.016357 18201.0 184.177216 4033.0 184.999619 116167.0 186.148605 940218.0 187.015381 93491.0 188.071732 6259.0 194.012985 22505.0 196.987228 117371.0 197.005783 5060.0 203.095688 8372.0 205.005463 10186.0 206.036774 27063.0 209.03624 91159.0 211.01564 75044.0 212.010574 1336025.0 212.12793 82200.0 219.992203 16710.0 220.015991 8302.0 221.0 20961.0 223.039001 8337.0 224.047195 59077.0 230.082703 5600.0 231.089737 6617.0 234.03157 20472.0 235.015167 195277.0 238.062271 53548.0 239.138962 114627.0 252.041687 18396.0 253.025391 94741.0 266.056976 98865.0 284.068329 8464.0 309.063629 7953.0 323.104614 19774.0 354.145782 233773.0 354.195709 7979.0 397.151886 2006159.0 438.17865 26433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119704 PEPMASS=395.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H25ClN2O5/c1-5-6-7-8-27-18(24)15-11(2)22(3)19(25)21-16(15)12-9-13(20)17(23)14(10-12)26-4/h9-10,16,23H,5-8H2,1-4H3,(H,21,25) INCHIAUX=HYLVOBYVKYVWPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119704 SCANS=17269 60.658192 2263.0 66.75515 3188.0 68.99498 3915.0 82.417198 2620.0 96.044998 5626.0 102.948433 10991.0 130.992523 41193.0 134.921219 2426.0 141.982666 69406.0 146.507812 2497.0 146.93782 12885.0 154.991562 19930.0 158.060745 5686.0 168.993423 29079.0 178.042068 3614.0 180.989944 19398.0 181.005173 4719.0 182.000519 5851.0 184.017868 28571.0 186.055054 19796.0 190.928406 17855.0 213.042419 3050.0 221.025894 4953.0 222.032715 42060.0 223.040115 19617.0 230.046524 2578.0 236.048721 5234.0 248.011475 4914.0 249.0186 26699.0 250.028336 18946.0 264.042175 3873.0 272.127899 3013.0 276.124268 3593.0 280.982574 4235.0 296.081696 5503.0 304.98172 6141.0 322.084473 10117.0 330.980011 112495.0 336.099915 21603.0 337.108795 329813.0 352.132172 779965.0 354.978821 20042.0 374.985382 12510.0 394.976929 20621.0 395.137848 222483.0 641.94519 2886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119705 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3',4'-Trihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)c(O)c1O INCHI=InChI=1S/C15H12O4/c16-12(8-6-10-4-2-1-3-5-10)11-7-9-13(17)15(19)14(11)18/h1-9,17-19H/b8-6+ INCHIAUX=MSDGTBGJKOTHCN-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119705 SCANS=17270 50.01561 6209.0 51.021271 3448.0 51.023739 11837.0 51.556061 2952.0 53.03912 7413.0 56.38229 3084.0 63.410389 3183.0 69.033813 19797.0 77.039017 12649.0 79.018173 150060.0 79.054626 63397.0 81.033882 4717.0 91.054573 23914.0 95.049362 17863.0 97.028542 52233.0 102.04641 14010.0 103.054253 2687414.0 105.033607 18209.0 107.012833 163023.0 107.049149 45733.0 112.015106 28506.0 115.054047 11941.0 123.007973 4445.0 123.043617 4348.0 125.023323 207366.0 129.06926 11299.0 131.049194 3372790.0 133.028305 40176.0 135.007751 17091.0 137.023453 20089.0 141.070312 33886.0 143.034119 5725.0 144.080795 22814.0 151.038971 24846.0 153.018234 2396531.0 153.069672 36987.0 154.077362 15293.0 155.085526 126086.0 161.023193 6195.0 165.069839 232656.0 168.057053 6756.0 169.065018 30026.0 171.028717 5916.0 179.0177 5630.0 179.033844 99884.0 179.0504 5232.0 182.07251 15410.0 183.080292 67800.0 193.064713 192470.0 196.050903 15677.0 197.059601 14759.0 211.075165 119436.0 213.054764 13591.0 215.069885 19639.0 221.059769 43064.0 224.046539 12601.0 239.070114 256951.0 242.05719 156788.0 242.082382 3579.0 257.080597 3574711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119706 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3',4'-Trihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc(O)c(O)c1O INCHI=InChI=1S/C15H12O4/c16-12(8-6-10-4-2-1-3-5-10)11-7-9-13(17)15(19)14(11)18/h1-9,17-19H/b8-6+ INCHIAUX=MSDGTBGJKOTHCN-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119706 SCANS=17271 67.018509 2442.0 68.995399 3920.0 69.034332 4041.0 73.969513 2411.0 80.026863 3150.0 81.034393 2791.0 92.995918 23433.0 95.013878 40633.0 107.014076 67246.0 108.021744 3403.0 109.029503 9345.0 111.008789 3007.0 119.050949 4335.0 123.00898 90834.0 124.016762 32711.0 125.024918 24168.0 127.055931 2914.0 130.173767 2800.0 136.016724 3915.0 141.071564 5407.0 143.079987 2509.0 147.194107 2287.0 151.003876 49565.0 155.086594 4495.0 157.066193 8344.0 164.011856 14265.0 165.071091 2909.0 167.085373 2502.0 169.014542 15580.0 169.065918 12974.0 171.081818 5655.0 181.06633 4320.0 183.081253 18398.0 185.060577 17039.0 193.066498 2651.0 196.001953 5345.0 199.076889 4680.0 209.061111 8852.0 211.076126 16994.0 213.055695 21622.0 227.07164 80185.0 237.056015 2890.0 254.986221 59320.0 255.066589 471359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119707 PEPMASS=307.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=CVTKOXCKAZRIDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119707 SCANS=17272 63.02351 18015.0 66.046913 4600.0 72.984428 3820.0 82.409027 4213.0 89.038681 226322.0 89.044907 8549.0 90.046257 24775.0 98.999527 80837.0 125.015228 11049795.0 154.041412 47151.0 156.038406 45405.0 166.041626 83742.0 182.025848 45366.0 195.033966 5875.0 238.085297 4780.0 271.063019 5704.0 307.04071 2313418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119708 PEPMASS=329.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=CVTKOXCKAZRIDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119708 SCANS=17273 54.270351 2295.0 65.52343 2578.0 98.984177 45578.0 102.204819 2159.0 104.094818 2519.0 104.290817 2625.0 117.716026 2442.0 121.944893 2521.0 127.012733 2452.0 189.573074 2236.0 204.007477 143520.0 238.085754 5006.0 271.064362 13829.0 293.04657 8969.0 329.022888 1327277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119709 PEPMASS=305.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H11ClN4OS/c1-18-11-10(12(19)16-7-15-11)17-13(18)20-6-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,15,16,19) INCHIAUX=CVTKOXCKAZRIDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119709 SCANS=17274 57.4221 2168.0 57.975208 11645.0 77.363373 2093.0 104.306717 2681.0 106.415482 2427.0 118.532219 2478.0 118.680206 2489.0 118.965927 14004.0 134.87764 2484.0 146.960983 45142.0 147.030838 11587.0 149.046844 13668.0 154.992477 9970.0 174.956009 45893.0 179.00325 78377.0 180.011017 458555.0 192.988708 2368.0 220.983963 4378.0 248.77179 2425.0 293.555634 2905.0 304.988312 7910.0 305.026764 90890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119710 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,3'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)13-7-12(18)10-4-5-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=ZJZSQGDOCUHCCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119710 SCANS=17275 53.03907 3379.0 55.018261 14939.0 65.038857 16851.0 68.997467 55614.0 69.033829 104615.0 71.34417 2586.0 71.612373 2685.0 73.958344 2814.0 74.039459 2501.0 79.017769 10078.0 81.028801 2769.0 81.033852 58028.0 82.402237 2698.0 84.9599 10576.0 89.038689 6523.0 91.054298 35861.0 95.012306 5014.0 97.028526 20781.0 107.012688 201982.0 109.028137 16715.0 110.073051 2671.0 111.043854 13111.0 117.033073 4057.0 119.049026 73916.0 121.028374 280361.0 121.038483 9058.0 125.02314 70779.0 127.038834 5098.0 131.085052 4289.0 135.007538 27297.0 135.043777 35022.0 137.012146 5003.0 137.0233 110418.0 141.069809 55455.0 142.669708 3284.0 145.028381 323342.0 145.06427 13047.0 147.044388 5134.0 152.061844 6289.0 153.018127 218155.0 153.06987 12735.0 155.033829 28081.0 155.046936 4372.0 157.063599 9575.0 159.07988 3607.0 161.023254 49542.0 163.038788 18811.0 169.064743 80069.0 171.030075 3601.0 172.665268 3669.0 173.059235 15777.0 181.065048 19348.0 183.209091 2720.0 185.059555 4721.0 187.07489 13169.0 197.059357 118086.0 201.052734 9202.0 203.033707 40190.0 215.070114 103229.0 225.054169 108601.0 229.049347 48049.0 243.064911 145860.0 253.049057 27775.0 254.057556 13314.0 271.059784 3845465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119711 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,3'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)13-7-12(18)10-4-5-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=ZJZSQGDOCUHCCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119711 SCANS=17276 51.39819 12773.0 65.002991 36533.0 67.018539 182153.0 68.978737 16351.0 68.998108 60922.0 69.034447 153054.0 74.281013 16342.0 79.018806 161558.0 89.039642 301194.0 91.018951 83374.0 93.034531 77186.0 95.013847 1440014.0 97.029518 112836.0 104.30455 17410.0 105.034317 16387.0 107.013924 3040442.0 117.034622 3569669.0 118.672691 15372.0 119.050209 688241.0 121.029533 84141.0 123.008774 3676204.0 124.017128 17026.0 125.024193 36494.0 129.071213 25179.0 130.042236 157994.0 131.050293 28736.0 132.021973 17956.0 133.029526 1031817.0 135.009048 145815.0 135.045654 61658.0 139.054581 18088.0 141.020004 16636.0 141.035294 16943.0 141.071213 261581.0 143.050186 1278769.0 145.029495 445383.0 145.065491 16381.0 147.044601 37567.0 148.016388 80868.0 149.024261 237314.0 149.995575 69707.0 151.003662 5633249.0 152.06311 68080.0 153.018616 27546.0 153.032928 19644.0 153.071106 85853.0 154.04248 105849.0 155.050217 121136.0 156.058304 65100.0 157.029297 75755.0 157.065765 965732.0 157.080566 33267.0 158.037277 29713.0 159.044724 106078.0 161.024185 155797.0 167.050186 877855.0 168.05867 156523.0 169.014252 1022339.0 169.065933 3118687.0 170.036591 23917.0 171.045135 919530.0 173.024185 23677.0 173.06189 21018.0 176.010605 53916.0 179.049866 78951.0 180.058105 412922.0 181.066025 294511.0 182.037033 439881.0 183.028442 24199.0 183.04509 479491.0 184.053101 123290.0 185.06076 3287620.0 187.040375 151319.0 187.055969 15122.0 187.075516 115626.0 195.045242 1960756.0 196.052933 925418.0 197.060806 3683132.0 198.032318 295353.0 199.040176 798235.0 201.055893 33458.0 203.070709 29639.0 207.044724 96620.0 208.052719 125945.0 208.827423 32161.0 210.032272 410324.0 211.040344 379670.0 212.047562 402398.0 213.055817 3118424.0 222.031693 29996.0 223.040176 1221056.0 224.047913 1617183.0 225.05574 1930653.0 226.026627 89067.0 227.035309 102211.0 238.024246 19538.0 239.035538 236955.0 240.042679 529459.0 241.050644 3339421.0 250.025284 24601.0 251.034973 239818.0 252.042435 375908.0 265.590302 17082.0 267.028473 58797.0 267.90451 19018.0 268.037964 1010187.0 269.045624 59184604.0 270.18927 21016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119712 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,8,3'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)13-7-12(18)10-4-5-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=ZJZSQGDOCUHCCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119712 SCANS=17277 55.166031 3083.0 79.450172 3180.0 82.4105 2793.0 95.013687 12415.0 104.29818 3551.0 107.013748 12917.0 117.034683 18346.0 119.049492 3866.0 123.008942 20296.0 133.029694 35477.0 135.008713 4427.0 151.003937 39184.0 155.051361 2720.0 157.065414 4210.0 169.01442 16737.0 169.065857 25879.0 171.045334 4643.0 183.04454 3306.0 185.061035 23850.0 195.045181 14645.0 196.465744 2842.0 197.060593 42808.0 199.040009 3773.0 212.048996 2910.0 213.05574 26896.0 223.039536 5809.0 224.048187 15480.0 225.055756 25143.0 240.04213 3089.0 241.050766 44276.0 269.045746 1125540.0 276.302551 3879.0 312.916779 3734.0 404.513336 2812.0 441.985229 3891.0 480.045227 3167.0 518.372375 2653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119713 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,8,3'-Trihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)13-7-12(18)10-4-5-11(17)14(19)15(10)20-13/h1-7,16-17,19H INCHIAUX=ZJZSQGDOCUHCCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119713 SCANS=17278 64.649338 2630.0 66.745918 2967.0 73.957222 3074.0 82.101662 2075.0 82.403587 2499.0 84.959846 30491.0 87.115501 1895.0 92.383713 2231.0 98.066177 2095.0 158.927734 14957.0 176.937912 17968.0 194.949203 4226.0 232.92807 24043.0 234.951401 3298.0 250.938782 16470.0 282.563232 2314.0 293.041656 68751.0 293.136963 19765.0 293.17038 3028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119714 PEPMASS=427.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinolyl)](3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O5/c1-24(2,3)23(28)26-11-7-8-15-12-17(9-10-18(15)26)25-22(27)16-13-19(29-4)21(31-6)20(14-16)30-5/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) INCHIAUX=DEOQTDCSEWZNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119714 SCANS=17279 53.002861 2841.0 53.039211 6331.0 57.070431 481720.0 65.038986 13733.0 70.997299 2734.0 73.965729 2614.0 79.054527 29662.0 81.033798 5733.0 81.070213 15215.0 92.390999 2718.0 93.033463 5827.0 94.041138 4154.0 96.057083 6923.0 104.224426 2859.0 109.064827 30332.0 111.043831 4750.0 111.080963 5969.0 113.023521 4041.0 117.057289 14287.0 121.029099 2677.0 122.03643 12419.0 123.04422 2976.0 124.051964 33986.0 128.046982 6548.0 130.064987 6254.0 132.080872 53433.0 136.230362 3359.0 138.067535 38631.0 139.039261 41883.0 139.075256 52949.0 141.018341 6292.0 147.056107 23606.0 147.091599 50591.0 149.560837 2877.0 151.038864 2956.0 152.046738 59381.0 154.062531 410997.0 156.041901 18129.0 169.085831 53777.0 175.086838 16593.0 181.049637 15954.0 184.036026 3991.0 195.065308 541345.0 216.894379 3213.0 231.148605 6254.0 259.143616 51186.0 308.099457 3011.0 343.165497 17212.0 409.213348 3516.0 427.222534 1346225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119715 PEPMASS=449.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinolyl)](3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O5/c1-24(2,3)23(28)26-11-7-8-15-12-17(9-10-18(15)26)25-22(27)16-13-19(29-4)21(31-6)20(14-16)30-5/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) INCHIAUX=DEOQTDCSEWZNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119715 SCANS=17280 60.614231 2364.0 66.944443 2469.0 82.968086 3306.0 97.218132 2659.0 104.303833 3442.0 166.622086 3023.0 171.486435 2846.0 203.031448 6456.0 256.683777 2735.0 434.179504 4044.0 449.20459 3379014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119716 PEPMASS=425.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinolyl)](3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O5/c1-24(2,3)23(28)26-11-7-8-15-12-17(9-10-18(15)26)25-22(27)16-13-19(29-4)21(31-6)20(14-16)30-5/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) INCHIAUX=DEOQTDCSEWZNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119716 SCANS=17281 65.003128 14357.0 65.039574 6017.0 66.154449 2869.0 66.753853 3210.0 67.0187 3371.0 81.034462 27194.0 82.113724 2745.0 83.532768 2761.0 86.400726 2925.0 92.99617 3478.0 93.034851 5653.0 95.014183 12328.0 97.029648 3254.0 107.014091 3288.0 109.029549 45771.0 120.009239 32478.0 120.99308 34338.0 123.009506 11942.0 125.024689 12058.0 125.995934 2942.0 135.032715 67757.0 137.024536 207869.0 137.702286 3318.0 137.996307 3936.0 138.032761 4945.0 139.004562 6205.0 151.040802 3066.0 153.019424 55295.0 155.035248 37030.0 163.999008 11064.0 181.015915 3889.0 228.855591 2917.0 257.129517 11905.0 279.154236 5012.0 292.087433 4755.0 294.078033 10519.0 295.073334 14273.0 307.145844 12672.0 309.09137 18792.0 310.09668 55555.0 323.105774 3342.0 323.141754 24962.0 324.116272 12407.0 325.081604 6066.0 325.119781 54746.0 325.158813 4404.0 335.139099 3540.0 336.148804 3974.0 337.083649 3552.0 338.091797 3601.0 339.135284 32214.0 340.104187 5355.0 340.143707 53215.0 351.135071 84291.0 351.181458 3997.0 364.143005 6252.0 365.151489 3632.0 366.161377 5185.0 367.121674 23451.0 367.176392 22646.0 377.15036 45634.0 379.128357 13376.0 379.174988 3873.0 380.138367 247585.0 381.182678 23271.0 394.154022 49957.0 395.161804 845398.0 409.178101 82872.0 410.184509 54801.0 425.208893 1391167.0 844.807983 3247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119717 PEPMASS=471.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[1-(2,2-dimethylpropanoyl)(6-1,2,3,4-tetrahydroquinolyl)](3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O5/c1-24(2,3)23(28)26-11-7-8-15-12-17(9-10-18(15)26)25-22(27)16-13-19(29-4)21(31-6)20(14-16)30-5/h9-10,12-14H,7-8,11H2,1-6H3,(H,25,27) INCHIAUX=DEOQTDCSEWZNHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119717 SCANS=17282 50.809792 2606.0 51.88863 2625.0 68.995407 3499.0 82.937263 2666.0 87.05397 2465.0 89.947166 2395.0 94.522743 2560.0 112.985497 5834.0 120.993332 5056.0 132.223007 2466.0 135.032303 9744.0 137.02446 24331.0 153.019608 3605.0 155.033722 3120.0 158.003128 2983.0 185.442184 2814.0 206.049545 2878.0 213.183365 2619.0 242.843338 2946.0 309.087677 2883.0 310.094299 5386.0 316.983459 2918.0 325.118469 5063.0 340.143219 5081.0 351.134857 5865.0 366.982483 5902.0 380.137909 27403.0 395.102631 4095.0 395.161682 110473.0 397.729034 3318.0 409.177521 11864.0 410.186218 4273.0 425.209015 231053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119718 PEPMASS=445.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromo-2-fluorophenyl)methyl]piperazinyl}methyl)-7-methylchromen-2-on e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4ccc(Br)cc4F)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C22H22BrFN2O2/c1-15-2-5-19-17(11-22(27)28-21(19)10-15)14-26-8-6-25(7-9-26)13-16-3-4-18(23)12-20(16)24/h2-5,10-12H,6-9,13-14H2,1H3 INCHIAUX=XPKIWYDHUXICBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119718 SCANS=17283 56.049919 183484.0 57.014099 5273.0 57.057831 30495.0 58.065639 29450.0 66.747864 4673.0 68.049927 43061.0 69.04528 6581.0 70.065453 41284.0 71.060753 31487.0 71.073097 17513.0 74.829521 4741.0 76.763168 4483.0 80.049667 6659.0 82.052467 6328.0 83.029373 10823.0 83.0606 1980388.0 84.037201 231693.0 84.068382 180708.0 85.076241 299366.0 86.016243 9830.0 87.091827 9418.0 91.054558 26580.0 92.025963 20206.0 97.076042 773541.0 98.083656 10156.0 99.091637 28828.0 105.070038 9082.0 107.028999 281589.0 107.036652 10951.0 108.036873 731608.0 109.044327 5008.0 110.082962 4813.0 111.024673 7777.0 112.032227 42079.0 115.054199 21302.0 117.07 46833.0 118.666512 5822.0 119.085548 11918.0 121.064018 6861.0 122.072098 18525.0 128.061859 11834.0 129.070114 30625.0 131.08577 79581.0 140.026627 180633.0 140.036804 6404.0 143.084976 11965.0 145.064697 362211.0 146.072693 35004.0 147.079361 45075.0 148.055557 24707.0 157.063843 39034.0 158.073364 14473.0 159.080246 208320.0 159.094528 10428.0 160.052185 21068.0 160.07489 8147.0 160.111816 11110.0 161.059875 51932.0 162.091614 23744.0 163.09906 109185.0 170.097061 23580.0 172.051514 23697.0 172.072647 5446.0 172.111145 10689.0 173.059586 66842.0 173.083664 33531.0 174.06723 87245.0 174.091339 70025.0 175.076004 38203.0 184.076828 7675.0 186.054123 9284.0 186.091476 45299.0 186.290207 7792.0 186.955154 24653518.0 188.070892 21095.0 188.106522 410870.0 188.952789 41583.0 199.963623 43245.0 200.070862 31424.0 200.108658 10801.0 201.078079 21134.0 202.085419 62058.0 203.094391 81228.0 212.070755 20294.0 212.104538 6907.0 213.076752 9480.0 214.085693 105483.0 215.093826 25706.0 215.98056 54281.0 216.101685 1345473.0 226.085449 26714.0 227.981094 90964.0 228.100525 39329.0 229.134171 28857.0 229.997314 439899.0 235.090744 8176.0 240.101685 7227.0 241.99646 7885.0 242.994568 8504.0 251.017761 54027.0 252.095428 9301.0 255.113861 10773.0 257.127808 400476.0 258.135864 473770.0 270.013702 8420.0 271.023499 38312.0 271.146179 6630.0 272.032257 27193.0 279.080078 9141.0 331.013824 19886.0 365.167267 36314.0 445.091339 11443922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119719 PEPMASS=359.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[methyl(methylsulfonyl)amino]phenoxy}methyl)hydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(c1ccc(OCc2cc(O)nc3ccccc23)cc1)S(C)(=O)=O INCHI=InChI=1S/C18H18N2O4S/c1-20(25(2,22)23)14-7-9-15(10-8-14)24-12-13-11-18(21)19-17-6-4-3-5-16(13)17/h3-11H,12H2,1-2H3,(H,19,21) INCHIAUX=RMLHZPKNJJJCAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119719 SCANS=17284 55.309471 2997.0 65.039001 3896.0 67.054787 4264.0 84.959541 4535.0 85.337013 2957.0 85.57196 3003.0 89.038841 3534.0 90.046371 18504.0 94.041382 28069.0 94.065239 62229.0 95.049057 7884.0 103.054443 3042.0 117.056839 4680.0 118.04126 6382.0 118.640007 3639.0 121.051857 6838.0 122.059967 1996543.0 130.064987 187914.0 131.072647 3810.0 134.060059 5915.0 135.067795 19986.0 136.075424 4828.0 136.197403 3742.0 140.049423 35309.0 141.057175 275687.0 146.059982 57448.0 158.060211 40296.0 159.06778 5560737.0 166.749725 3181.0 201.04541 47889.0 219.092178 5171.0 220.075043 27824.0 221.083984 3612.0 233.082413 3120.0 235.087662 4763.0 236.09462 5536.0 237.101181 25908.0 247.085876 23891.0 248.070084 20432.0 248.09523 3514.0 251.118103 7453.0 261.101685 13774.0 262.109955 15177.0 263.086914 7361.0 263.117401 27108.0 264.088196 76895.0 265.096252 44437.0 279.112122 93015.0 280.120117 1600273.0 359.105225 750599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119720 PEPMASS=381.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[methyl(methylsulfonyl)amino]phenoxy}methyl)hydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(c1ccc(OCc2cc(O)nc3ccccc23)cc1)S(C)(=O)=O INCHI=InChI=1S/C18H18N2O4S/c1-20(25(2,22)23)14-7-9-15(10-8-14)24-12-13-11-18(21)19-17-6-4-3-5-16(13)17/h3-11H,12H2,1-2H3,(H,19,21) INCHIAUX=RMLHZPKNJJJCAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119720 SCANS=17285 53.279049 2293.0 54.495419 2678.0 57.033119 2315.0 60.533352 3504.0 66.736687 3025.0 71.343697 2526.0 73.943893 2974.0 83.135643 2427.0 87.166496 2500.0 104.278183 2797.0 130.065262 15184.0 144.042023 20033.0 158.059784 4082.0 159.068069 6291.0 178.409073 2610.0 181.049515 126966.0 204.638123 2764.0 249.134598 2682.0 273.074066 2638.0 301.09375 19802.0 381.087341 2265611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119721 PEPMASS=357.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-({4-[methyl(methylsulfonyl)amino]phenoxy}methyl)hydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(c1ccc(OCc2cc(O)nc3ccccc23)cc1)S(C)(=O)=O INCHI=InChI=1S/C18H18N2O4S/c1-20(25(2,22)23)14-7-9-15(10-8-14)24-12-13-11-18(21)19-17-6-4-3-5-16(13)17/h3-11H,12H2,1-2H3,(H,19,21) INCHIAUX=RMLHZPKNJJJCAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119721 SCANS=17286 63.96199 143959.0 78.985687 361820.0 92.379494 2476.0 94.583412 2189.0 95.357079 2389.0 104.286324 2636.0 129.735107 2631.0 157.05365 28151.0 158.06134 19023.0 178.2827 2560.0 185.986832 2549.0 189.043228 60617.0 224.860779 5328.0 259.087555 11313.0 270.464813 2697.0 277.099091 20936.0 357.0914 44140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119722 PEPMASS=823.412 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rifampicin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+ INCHIAUX=JQXXHWHPUNPDRT-VOINHNLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119722 SCANS=17287 58.06554 237666.0 59.04961 10942.0 59.21944 4979.0 65.038933 109692.0 67.054573 786190.0 69.033783 252920.0 69.037827 10037.0 69.065872 9309.0 69.070168 250803.0 70.065491 84521.0 71.013046 6991.0 71.049347 58446.0 72.081108 12454.0 77.038757 11033.0 79.05442 456609.0 80.062202 5917.0 81.033661 22855.0 81.070061 415715.0 83.049316 101785.0 83.060349 7898.0 83.085541 47540.0 84.06823 6374.0 85.028557 9175.0 85.064911 78749.0 85.076653 7345.0 87.043823 6292.0 91.04924 12532.0 91.054253 651221.0 93.069893 752385.0 95.049133 682095.0 95.085533 2182415.0 96.790253 5076.0 97.028191 75244.0 97.064743 291888.0 97.075523 94436.0 97.101151 13333.0 98.083946 74972.0 99.044128 30255.0 99.080467 12317.0 99.091698 213407.0 100.099426 36246.0 101.107178 530147.0 103.054031 69610.0 105.069763 913241.0 106.041008 8445.0 107.048973 54032.0 107.085373 1305546.0 108.0569 73323.0 109.028191 6503.0 109.064667 739674.0 109.101044 345004.0 111.044029 35128.0 111.080276 233820.0 113.059593 28303.0 114.102692 20490.0 115.053963 60511.0 115.074516 6044.0 116.062134 11482.0 116.117897 5890.0 117.069641 180415.0 119.060226 24708.0 119.085403 531014.0 120.09317 6299.0 121.037537 5916.0 121.064629 266631.0 121.09111 12521.0 121.101013 376022.0 122.072342 11366.0 123.080261 1187275.0 123.116371 59030.0 124.052429 9763.0 125.059822 13511.0 125.095947 191005.0 127.075287 6735.0 128.061615 61394.0 129.06958 83143.0 130.077621 137262.0 131.085373 184784.0 132.093796 7536.0 133.064941 112788.0 133.076141 9220.0 133.089691 12819.0 133.101028 355480.0 135.080261 470559.0 135.116669 173258.0 136.088547 20792.0 137.059967 28570.0 137.096008 273237.0 137.132599 35847.0 139.074753 73464.0 139.111542 22324.0 141.069748 12360.0 141.090317 12139.0 142.077438 87657.0 143.085464 170881.0 144.093033 50460.0 144.422531 5777.0 145.065018 27655.0 145.100998 540729.0 146.072739 31781.0 147.080368 58994.0 147.116608 293869.0 148.088135 47662.0 149.05983 35712.0 149.095886 103023.0 149.132294 40803.0 151.07518 1406120.0 151.11171 61084.0 153.069839 10638.0 153.076004 6994.0 153.09082 165414.0 154.077484 6531.0 155.085358 52146.0 155.106796 50666.0 156.09343 70094.0 157.100845 177290.0 158.072403 28973.0 158.108673 58516.0 159.080734 50926.0 159.116516 212128.0 160.087906 41320.0 161.095856 356948.0 161.132584 37278.0 163.111511 1300438.0 165.069672 12768.0 165.09021 5625.0 165.127197 116307.0 167.070633 7493.0 167.085358 9692.0 168.09259 8038.0 169.101212 31863.0 170.108505 59476.0 171.080475 23682.0 171.116425 92704.0 172.087906 24204.0 173.095901 252337.0 173.132187 165133.0 174.1026 7035.0 175.111588 207314.0 175.147781 52234.0 176.119553 9779.0 177.09108 55574.0 177.12677 98136.0 179.08786 24526.0 179.106384 596967.0 180.093323 25332.0 181.101151 25889.0 181.122131 41082.0 183.080048 6223.0 183.117035 50430.0 183.136459 12177.0 184.089142 8387.0 184.124878 9738.0 185.096237 29753.0 185.132431 92644.0 186.103683 30901.0 187.111755 36193.0 187.148102 30684.0 189.090591 27218.0 189.126862 30273.0 189.163284 8392.0 191.106247 378115.0 191.141556 11114.0 193.102356 18947.0 193.121506 100099.0 194.109436 12775.0 195.117096 35551.0 195.136902 9323.0 196.12468 6372.0 197.095627 7088.0 197.131119 22032.0 198.103378 10764.0 198.140289 9274.0 199.111572 33854.0 199.147736 29930.0 201.127029 110842.0 203.10733 13037.0 203.142761 76724.0 205.121902 7932.0 207.117874 10698.0 209.096344 14800.0 209.115799 227740.0 211.112595 18053.0 211.150024 9594.0 213.127777 48253.0 213.163498 7492.0 215.142883 23069.0 217.122559 31775.0 217.158524 12169.0 219.117325 6757.0 219.138 107584.0 221.132614 10487.0 221.154388 21692.0 223.111664 19910.0 223.147964 10408.0 227.143585 11421.0 231.137085 75079.0 233.15274 7256.0 237.125885 24052.0 239.141769 22012.0 241.122711 9343.0 241.157455 9090.0 241.195282 11667.0 243.173355 10358.0 245.153885 9645.0 246.138733 5916.0 249.124008 11773.0 249.14888 23166.0 251.179382 33617.0 253.15834 27429.0 257.055603 48469.0 257.152802 6544.0 259.169159 10684.0 261.161774 10909.0 269.189209 64612.0 271.169617 58435.0 277.177795 6940.0 279.173981 96731.0 287.200592 29992.0 289.177765 41385.0 297.184204 206620.0 297.222076 8973.0 299.065765 60682.0 315.194427 168821.0 333.205444 48749.0 357.203613 5901.0 375.217224 12594.0 397.150391 11384.0 398.158569 11356.0 399.165466 655633.0 451.160645 7436.0 452.167786 8383.0 469.177216 7124.0 548.108215 5594.0 722.294983 5885.0 731.365234 7746.0 791.383728 137557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119723 PEPMASS=821.398 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rifampicin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+ INCHIAUX=JQXXHWHPUNPDRT-VOINHNLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119723 SCANS=17288 57.033291 4080.0 59.013439 109377.0 59.418991 4327.0 65.013611 17126.0 65.997803 8473.0 68.202164 4251.0 69.136238 3867.0 71.79908 4569.0 79.713593 4707.0 81.267464 3840.0 83.050003 43855.0 86.841133 4614.0 97.065231 4758.0 104.289253 4632.0 107.049927 4651.0 108.045319 10095.0 118.655327 5691.0 123.081299 45337.0 125.059822 25497.0 136.076553 110544.0 143.101364 4115.0 146.642197 4841.0 158.03656 7914.0 159.044418 20590.0 164.071686 54944.0 169.051712 5975.0 173.04715 5696.0 184.039291 8470.0 185.048416 38305.0 190.026871 8354.0 199.049255 5685.0 200.03479 25537.0 204.102203 21988.0 213.042572 8206.0 214.038376 6387.0 215.046341 5434.0 222.113464 16146.0 225.065887 6205.0 226.051483 67133.0 227.060104 16385.0 228.03067 6426.0 228.053558 67900.0 241.060623 22692.0 242.045227 22399.0 243.041183 64961.0 244.037735 11087.0 251.045929 9606.0 253.061279 16959.0 254.047638 44028.0 255.040848 209661.0 256.04834 9615.0 257.046783 19776.0 259.048981 45720.0 268.054718 10251.0 269.057281 183309.0 270.040161 1352510.0 271.024048 5090.0 271.048859 86244.0 272.05658 182469.0 274.022003 6717.0 276.027466 8201.0 279.038361 8888.0 280.050934 10483.0 281.058502 41211.0 282.040497 86100.0 283.043121 39941.0 284.055389 35398.0 285.06311 21447.0 295.050873 5333.0 296.056335 146848.0 297.051666 2397013.0 298.059479 990001.0 299.06723 194939.0 299.105072 6325.0 300.078033 8651.0 303.037018 45358.0 306.076233 6349.0 308.057159 10169.0 309.059235 36630.0 310.072174 37500.0 311.040802 7369.0 312.049622 6497.0 319.074432 6508.0 322.072021 47854.0 323.07962 80346.0 324.039429 16245.0 324.084808 17704.0 325.0466 62678.0 326.055206 6515.0 330.076141 7249.0 334.068909 5267.0 336.086823 26992.0 337.088257 5427.0 338.065674 26351.0 339.074585 16913.0 346.070251 5772.0 347.06842 8433.0 348.085388 26832.0 349.09259 22311.0 360.084686 6467.0 361.088623 9616.0 362.099487 19492.0 364.082458 25028.0 365.086792 5971.0 373.083191 8060.0 376.074982 17900.0 376.12384 6905.0 377.081818 18320.0 378.097687 10719.0 380.124237 28724.0 381.133331 47466.0 382.142029 40233.0 389.086548 23203.0 390.085236 36406.0 391.095367 29198.0 392.107208 8795.0 397.151672 416773.0 401.115112 44682.0 404.110657 6959.0 419.120056 8787.0 420.131927 19258.0 490.185577 34810.0 519.224304 19439.0 605.265198 6406.0 606.269775 19416.0 626.261414 41595.0 627.266235 5644.0 630.258728 23734.0 690.280518 26130.0 706.323914 8013.0 722.307129 109161.0 729.349487 52203.0 761.363586 5376.0 789.372681 26807.0 821.399902 1926383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119724 PEPMASS=845.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rifampicin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13+,44-20+ INCHIAUX=JQXXHWHPUNPDRT-VOINHNLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119724 SCANS=17289 59.049469 18281.0 64.092018 4290.0 65.038818 22925.0 67.05455 161072.0 67.058617 5313.0 69.033737 20873.0 69.070267 52155.0 70.065483 92150.0 71.049629 6612.0 72.081093 19308.0 72.276848 3976.0 73.757927 3647.0 76.243881 3586.0 79.05439 75371.0 81.07003 77491.0 82.052597 9294.0 83.010323 4161.0 83.049103 17413.0 83.060448 24979.0 84.068283 8716.0 84.08075 10231.0 85.064697 9048.0 85.076286 8464.0 87.044167 37456.0 91.054237 100168.0 92.365334 5709.0 93.069847 101905.0 95.049232 73611.0 95.085533 397750.0 97.028137 4158.0 97.065201 40211.0 97.075897 195804.0 98.083847 95871.0 99.080383 5528.0 99.09156 137106.0 101.107162 22329.0 103.053673 4663.0 104.269188 5247.0 105.069717 95520.0 107.048882 5518.0 107.085403 134152.0 109.026138 6728.0 109.064613 94292.0 109.101067 28448.0 111.080429 30280.0 112.086891 15383.0 115.053757 5163.0 117.069687 6906.0 119.085243 53303.0 121.064659 28042.0 121.101051 30746.0 123.080276 121455.0 123.116539 7041.0 125.096207 18864.0 129.069122 4685.0 130.077454 6985.0 133.06459 5540.0 133.100845 17611.0 135.08017 44921.0 135.116058 7453.0 145.062302 19140.0 145.101486 30618.0 147.116745 21344.0 149.095703 8156.0 151.075394 45180.0 153.091141 4858.0 154.543442 3995.0 157.101471 6158.0 161.09552 10304.0 162.088425 8176.0 163.111176 27126.0 173.09465 5313.0 175.073074 9233.0 177.088303 8277.0 179.104385 5404.0 190.08345 137710.0 205.119766 7194.0 207.099182 7987.0 233.114395 4924.0 237.892944 4876.0 248.125168 15417.0 262.302429 4368.0 265.141815 5548.0 279.027405 21073.0 295.047058 6123.0 307.044067 33222.0 308.056885 5228.0 309.058624 5848.0 318.203522 8500.0 320.03894 42010.0 321.04837 67245.0 322.055878 45525.0 322.09259 4884.0 325.084442 10365.0 364.128418 4920.0 372.215515 28936.0 398.088074 6036.0 400.078857 7762.0 404.122284 5907.0 404.240906 5963.0 410.31427 5517.0 420.14151 9140.0 428.109467 5188.0 432.234802 18817.0 443.114014 5113.0 455.11734 7045.0 464.266266 32863.0 543.218811 15549.0 653.246826 8691.0 685.271606 24022.0 699.331177 4741.0 702.620789 4529.0 713.265137 43724.0 730.282471 96671.0 732.300354 6767.0 745.293518 295210.0 747.307434 8729.0 753.348694 92969.0 785.374817 59322.0 786.374146 9278.0 813.367065 1089087.0 827.380493 15946.0 845.393066 2107393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119725 PEPMASS=406.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(phenylcarbonyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H23NO5/c1-28-20-13-16(14-21(29-2)23(20)30-3)15-25-24(27)19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,25,27) INCHIAUX=TVVJVONSGQXDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119725 SCANS=17290 53.039089 20416.0 65.038979 21576.0 66.046738 5132.0 66.736259 3168.0 67.054512 21346.0 68.997337 5974.0 75.044403 3512.0 78.04657 38858.0 78.486122 3112.0 79.054398 50835.0 79.81221 3498.0 80.062172 6547.0 81.033798 25533.0 81.069733 5062.0 89.038727 22467.0 90.046471 13410.0 91.054283 183506.0 92.062103 13780.0 92.367241 5611.0 93.03334 5800.0 93.069878 16699.0 95.049179 67110.0 98.881027 3132.0 105.033447 37817.0 106.041298 39823.0 107.048943 103141.0 108.056908 50363.0 109.06456 64147.0 110.072662 17776.0 111.043137 3773.0 118.041252 13916.0 119.049141 8257.0 120.020493 3922.0 120.056953 20407.0 121.028458 17658.0 121.064621 53532.0 122.036049 19212.0 122.072517 14713.0 123.04393 119497.0 123.080254 34664.0 125.890228 3200.0 134.036163 3989.0 135.043884 56441.0 136.051804 208941.0 137.059555 375115.0 138.031326 6681.0 138.055206 6804.0 138.067352 229407.0 148.051666 1523761.0 149.05896 33207.0 150.031067 4167.0 151.038757 201173.0 151.052795 6493.0 151.074966 6547.0 152.061981 44223.0 153.069458 108968.0 153.090805 8219.0 165.054367 97610.0 166.062195 718862.0 167.033585 7176.0 169.085342 5544.0 181.085632 8030888.0 209.059341 370014.0 406.160217 5480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119726 PEPMASS=450.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(phenylcarbonyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H23NO5/c1-28-20-13-16(14-21(29-2)23(20)30-3)15-25-24(27)19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,25,27) INCHIAUX=TVVJVONSGQXDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119726 SCANS=17291 51.037289 2247.0 52.14069 2539.0 66.466553 2353.0 72.173439 2646.0 73.966522 2801.0 81.742889 2411.0 92.391068 2718.0 122.650322 2223.0 143.337509 2515.0 150.020035 5180.0 165.043304 21020.0 169.294769 2679.0 180.050552 2631.0 180.066025 18626.0 181.066681 2985.0 359.078461 3075.0 404.149872 89803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119727 PEPMASS=428.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[4-(phenylcarbonyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H23NO5/c1-28-20-13-16(14-21(29-2)23(20)30-3)15-25-24(27)19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,25,27) INCHIAUX=TVVJVONSGQXDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119727 SCANS=17292 60.75758 2437.0 63.581009 2471.0 92.331413 2589.0 92.374237 2935.0 101.157883 2429.0 148.051514 3213.0 181.085663 13684.0 413.11969 4315.0 428.145996 2536146.0 438.129456 3167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119728 PEPMASS=404.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[4-(phenylcarbonyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H23NO5/c1-28-20-13-16(14-21(29-2)23(20)30-3)15-25-24(27)19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,25,27) INCHIAUX=TVVJVONSGQXDLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119728 SCANS=17293 54.728939 2871.0 60.992531 4146.0 73.965279 4005.0 82.408363 2555.0 94.023071 4907.0 94.029579 131069.0 111.13839 2829.0 121.029053 4455.0 122.024811 28606.0 134.02478 4076.0 150.019257 398130.0 153.054413 3593.0 158.119339 2999.0 163.026306 20751.0 164.034561 13945.0 165.042679 742785.0 177.006317 13936.0 178.050446 116411.0 180.066208 370029.0 181.065506 202413.0 181.278625 2952.0 192.029907 52394.0 197.06041 21549.0 199.07608 26089.0 206.045486 6914.0 215.449844 3412.0 222.075897 20756.0 225.056992 3037.0 286.086914 6666.0 291.089081 14195.0 331.085999 27342.0 344.092102 3272.0 358.071655 11946.0 359.079865 151068.0 359.130035 5310.0 373.096191 17623.0 374.101593 34689.0 388.119354 23721.0 389.123596 5927.0 404.150116 1842230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119729 PEPMASS=254.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14) INCHIAUX=JUSWZYFYLXTMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119729 SCANS=17294 63.961979 179864.0 64.970032 3940.0 66.747139 2532.0 69.791931 2281.0 82.401703 2974.0 93.03447 58415.0 136.217621 2696.0 141.001724 1012751.0 166.651184 2281.0 254.049377 199528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119730 PEPMASS=256.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14) INCHIAUX=JUSWZYFYLXTMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119730 SCANS=17295 50.015629 20071.0 51.023411 79838.0 53.002731 11409.0 53.039089 1176970.0 55.018318 56772.0 55.15815 2563.0 60.552189 2621.0 63.77351 2861.0 68.049942 10932.0 68.99752 14675.0 70.065483 109317.0 77.038567 77035.0 79.021698 3365.0 81.033768 186254.0 92.378357 4035.0 94.065376 3232.0 95.049187 457544.0 104.282707 3623.0 105.044678 193679.0 107.567772 2982.0 108.020477 4141.0 118.065224 18749.0 118.651993 3075.0 133.959259 24871.0 134.525497 2716.0 141.000381 1856273.0 159.010529 38406.0 159.02301 3043.0 177.948883 4066.0 182.027344 3311.0 195.959457 3408.0 210.058105 3725237.0 232.927673 4043.0 256.032898 4184.0 256.063416 114914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119731 PEPMASS=278.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14) INCHIAUX=JUSWZYFYLXTMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119731 SCANS=17296 55.93462 2270.0 56.145931 2021.0 66.947571 2133.0 98.962578 2530.0 104.280052 3367.0 104.56057 2320.0 174.952454 3891.0 266.962341 2347.0 278.045441 1588192.0 296.055725 3956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119732 PEPMASS=509.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-(phenylsulfonyl)pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C11H13NO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,13,14) INCHIAUX=JUSWZYFYLXTMLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119732 SCANS=17297 53.59827 2548.0 55.735779 2503.0 63.96204 37319.0 68.577141 2584.0 68.865021 2805.0 93.034279 16289.0 123.083717 3256.0 128.882874 2425.0 141.001724 255217.0 147.326797 2225.0 148.79808 2644.0 187.00116 2548.0 219.169586 3230.0 254.049423 161893.0 331.069397 2919.0 343.482513 3018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119733 PEPMASS=279.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 8-chloro-1,2,3,4-tetrahydropyridino[4,3-b]indole-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 INCHI=InChI=1S/C14H15ClN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3 INCHIAUX=WIJWERWHPCJVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119733 SCANS=17298 50.471432 2867.0 57.762871 3015.0 58.065601 18985.0 62.024151 103550.0 65.043343 3058.0 73.958443 3746.0 80.948013 4317.0 90.055061 44204.0 102.047722 4771.0 102.055038 99028.0 103.054123 45587.0 115.054382 8520.0 127.053688 3929.0 128.05098 4474.0 128.061996 130339.0 130.065033 6331.0 142.065262 4853.0 143.072983 201452.0 144.080292 26098.0 145.065002 33244.0 145.08844 51738.0 149.023468 14821.0 154.050201 8543.0 154.054276 19800.0 154.065125 1339171.0 155.072922 4490638.0 156.067795 7356.0 156.081116 3757.0 157.088623 3400.0 159.938904 3775.0 162.023895 6644.0 163.031082 92719.0 164.026154 256980.0 169.076035 18433.0 170.083771 25653.0 171.091797 36462.0 172.099152 68978.0 177.03389 45964.0 178.041794 1141058.0 179.050034 4344.0 180.021637 6335.0 180.039047 27103.0 180.057571 44172.0 188.026703 5532.0 189.033203 28210.0 189.367264 6721.0 190.041748 8765410.0 190.720352 7285.0 192.058685 41738.0 197.070801 7068.0 198.07814 77492.0 205.053391 34778.0 206.058914 46692.0 207.049805 83871.0 207.069 33330.0 216.089554 15070.0 218.023865 20495.0 218.072861 4933.0 233.047485 156166.0 235.064606 6636.0 243.112595 5078.0 244.12056 8106.0 249.041763 4094.0 250.066895 33408.0 251.040405 32885.0 251.063461 7697.0 279.089569 1654406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119734 PEPMASS=277.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 8-chloro-1,2,3,4-tetrahydropyridino[4,3-b]indole-2-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 INCHI=InChI=1S/C14H15ClN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3 INCHIAUX=WIJWERWHPCJVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119734 SCANS=17299 65.379448 2208.0 65.636513 2490.0 74.608276 2291.0 82.400864 2629.0 82.405884 2756.0 92.384163 3836.0 148.500763 2390.0 157.982742 2424.0 167.663544 2341.0 174.954987 2527.0 176.027283 1074520.0 192.98912 26912.0 203.01622 4090.0 203.038055 117289.0 212.994965 2976.0 231.033096 4365.0 256.984619 3018.0 277.075012 651902.0 374.336792 2430.0 391.03244 2475.0 518.312317 2453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119735 PEPMASS=313.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 8-chloro-1,2,3,4-tetrahydropyridino[4,3-b]indole-2-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1 INCHI=InChI=1S/C14H15ClN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3 INCHIAUX=WIJWERWHPCJVKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119735 SCANS=17300 52.32576 1900.0 52.999378 2099.0 53.941559 1943.0 68.995552 3281.0 73.959358 2555.0 92.383652 2589.0 92.995743 10856.0 104.291893 2460.0 113.192574 2169.0 176.027466 13099.0 178.992691 3024.0 185.393829 2020.0 186.792694 2110.0 209.858536 4665.0 242.986389 10242.0 244.984772 2908.0 268.983032 4059.0 272.978607 2633.0 277.075623 10954.0 292.983459 25866.0 312.990601 18482.0 313.237244 2645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119736 PEPMASS=421.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-18(14-21(30-2)22(20)31-3)24(28)26-19-11-9-17(10-12-19)23(27)25-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=YTGBEQXRJJEIIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119736 SCANS=17301 51.023479 3943.0 52.939171 3837.0 53.03928 3496.0 63.023399 5361.0 65.039001 250547.0 66.299294 3558.0 79.054543 26414.0 80.947906 3573.0 81.033867 6608.0 81.070107 17381.0 86.431252 3481.0 91.054367 5474418.0 91.281067 3583.0 93.03334 3834.0 95.048973 4247.0 96.0569 6891.0 109.064667 25089.0 111.044701 4336.0 117.285248 3339.0 120.044022 5055.0 121.028214 21112.0 122.036148 15776.0 123.044006 4258.0 124.051567 29246.0 128.046265 13322.0 136.194778 4172.0 138.067688 16021.0 139.039001 23223.0 139.075256 61486.0 141.018463 7509.0 146.023834 13601.0 151.038513 5211.0 152.046783 77186.0 154.062302 148493.0 156.041687 21975.0 163.049805 13415.0 166.062439 5008.0 169.085754 60551.0 175.050507 7069.0 181.049438 77468.0 181.085938 4574.0 185.081207 4631.0 195.065063 918927.0 210.091095 90506.0 210.111053 2987.0 229.086823 3698.0 244.109375 24896.0 244.471695 4314.0 253.097 52133.0 259.132751 15847.0 288.122833 20625.0 313.119141 4993.0 314.101685 308687.0 343.129181 4195.0 405.095673 3028.0 421.174927 2252805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119737 PEPMASS=419.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-18(14-21(30-2)22(20)31-3)24(28)26-19-11-9-17(10-12-19)23(27)25-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=YTGBEQXRJJEIIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119737 SCANS=17302 65.00293 23184.0 65.039207 11676.0 67.0186 4404.0 73.962097 2835.0 79.018753 3872.0 81.03437 31741.0 82.409363 4063.0 86.380272 3504.0 91.019012 2551.0 92.050552 38345.0 92.390488 4264.0 93.034492 13154.0 95.013481 10287.0 104.301064 3046.0 105.350037 2638.0 108.022163 3930.0 109.029343 30651.0 110.000603 2356.0 118.029556 15371.0 119.013313 3645.0 120.009087 99580.0 120.992996 12378.0 125.024178 4961.0 134.024994 2910.0 135.0327 78671.0 136.004532 5879.0 137.024292 68979.0 153.019394 13968.0 155.034515 10383.0 163.999191 10997.0 210.092514 2685.0 225.103439 11077.0 251.082413 160815.0 251.111908 5694.0 266.986298 2633.0 273.103821 27532.0 278.32959 2664.0 297.979523 2770.0 301.09906 23717.0 314.106567 2810.0 314.986816 3079.0 317.092529 83542.0 327.113495 3248.0 329.090668 3134.0 330.099304 4828.0 334.095856 23832.0 345.087769 191294.0 358.092651 4433.0 359.10379 4080.0 361.120361 11790.0 370.098419 3659.0 371.102936 37495.0 373.081146 20432.0 374.090729 93767.0 374.141663 5586.0 375.135864 5730.0 387.097809 4371.0 388.10788 10754.0 389.114288 150359.0 403.128693 18525.0 404.138 63485.0 419.161194 962219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119738 PEPMASS=443.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-18(14-21(30-2)22(20)31-3)24(28)26-19-11-9-17(10-12-19)23(27)25-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=YTGBEQXRJJEIIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119738 SCANS=17303 80.907951 3116.0 83.232727 2931.0 96.747757 3018.0 147.795883 2619.0 170.489792 2515.0 211.586868 2974.0 402.106567 15158.0 431.874054 2524.0 443.157166 1501521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119739 PEPMASS=465.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-18(14-21(30-2)22(20)31-3)24(28)26-19-11-9-17(10-12-19)23(27)25-15-16-7-5-4-6-8-16/h4-14H,15H2,1-3H3,(H,25,27)(H,26,28) INCHIAUX=YTGBEQXRJJEIIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119739 SCANS=17304 50.606239 2180.0 53.10807 2219.0 57.306831 2458.0 90.933868 2609.0 100.770241 2652.0 112.14637 2728.0 120.009171 4455.0 149.046631 2504.0 194.044373 2524.0 251.083588 5354.0 251.801437 2658.0 317.0961 2928.0 345.087952 10017.0 374.091339 3606.0 389.113861 22406.0 419.161407 78188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119740 PEPMASS=339.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24) INCHIAUX=IUJUDKHYWKXAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119740 SCANS=17305 50.015652 26488.0 51.023361 6829.0 53.039028 15606.0 55.018311 25273.0 55.054668 21946.0 62.198639 3669.0 63.023491 24321.0 64.031189 13837.0 65.038857 8592.0 68.025978 153550.0 68.997383 22082.0 69.03389 6584.0 76.031143 4574.0 77.038544 41834.0 79.018089 86985.0 79.054459 206811.0 81.033653 71788.0 83.049294 17368.0 92.025658 329095.0 92.395264 5665.0 95.049133 213882.0 96.020363 30619.0 101.731529 3973.0 105.044647 63200.0 107.012657 5807.0 107.049072 45135.0 110.037292 4546.0 111.007271 8657.0 111.043961 36246.0 115.054077 15239.0 117.056808 15254.0 118.064377 30423.0 120.020798 7186.0 123.043762 37130.0 125.059563 568426.0 130.056137 4499.0 130.06488 182916.0 132.080597 259325.0 134.638672 33002.0 135.043884 19827196.0 135.451126 30849.0 142.064789 54748.0 144.081146 4548.0 146.059433 36426.0 148.074524 6401.0 152.070175 4825.0 159.091446 1359462.0 160.075119 32048.0 170.060196 38253.0 188.070175 50270.0 192.064957 18638.0 209.077133 5594.0 276.10083 6444.0 293.090881 7281.0 293.127472 208410.0 321.121338 30684.0 322.104919 7058.0 339.133087 145067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119741 PEPMASS=337.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24) INCHIAUX=IUJUDKHYWKXAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119741 SCANS=17306 61.035141 2469.0 62.150951 2206.0 74.936996 2257.0 93.034538 20596.0 97.292381 2482.0 104.308434 3032.0 108.021553 31932.0 116.050484 123498.0 120.045708 2766.0 130.066788 16873.0 132.630249 2329.0 138.949554 2417.0 142.065796 22638.0 146.024307 5833.0 148.040359 90890.0 149.048004 10564.0 150.055862 145298.0 151.04007 11000.0 162.05545 3593.0 164.07164 51824.0 172.885574 9349.0 175.027466 96818.0 176.071655 5072.0 186.055725 3223.0 190.05043 19380.0 200.881332 6082.0 208.061386 253093.0 232.983322 2816.0 259.087219 4028.0 268.867096 3947.0 293.12915 97657.0 293.164276 4787.0 337.119232 766179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119742 PEPMASS=361.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24) INCHIAUX=IUJUDKHYWKXAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119742 SCANS=17307 62.64687 2435.0 84.364227 2613.0 132.0811 3768.0 135.0439 40264.0 140.211639 2608.0 140.858841 2650.0 149.562866 2355.0 156.90062 2419.0 159.090912 9088.0 175.036728 23402.0 181.073212 98819.0 182.057083 14806.0 184.343704 2459.0 201.794632 2967.0 210.051758 30520.0 263.460205 2603.0 297.096954 8382.0 343.103668 15652.0 361.114899 2453740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119743 PEPMASS=675.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-25-14-8-6-12(7-9-14)18(22)21-17(19(23)24)10-13-11-20-16-5-3-2-4-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,21,22)(H,23,24) INCHIAUX=IUJUDKHYWKXAIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119743 SCANS=17308 60.885311 3283.0 71.24968 3511.0 92.402618 4411.0 93.034393 21575.0 95.013893 4123.0 96.120338 2917.0 108.021896 31710.0 116.050491 157839.0 119.257019 3182.0 125.342163 3704.0 130.065948 22362.0 142.065933 37199.0 146.024597 7333.0 148.040283 119006.0 149.048065 35047.0 150.055969 311076.0 151.039871 16357.0 162.055557 5634.0 164.056015 5366.0 164.071671 158910.0 175.027344 146555.0 176.071213 7004.0 190.050476 23659.0 208.061356 122625.0 230.246094 3806.0 259.0867 4802.0 260.096893 6513.0 293.129639 27910.0 337.119385 1991663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119744 PEPMASS=271.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-8,17-18H,9H2,1-2H3 INCHIAUX=UOBGWTOQZALQPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119744 SCANS=17309 55.691669 2720.0 56.026039 2574.0 65.039307 6051.0 67.431961 2486.0 68.997871 3221.0 78.691467 2668.0 79.055199 3647.0 81.034462 5503.0 82.418961 3428.0 91.055107 28814.0 92.996223 3524.0 93.034416 6679.0 105.03437 51933.0 107.050217 115102.0 108.990982 4007.0 109.404587 2940.0 117.034866 6159.0 118.685463 3231.0 119.050591 2918.0 121.029823 4118.0 122.037758 22381.0 123.045143 121141.0 135.045181 1194597.0 136.052902 675152.0 137.061172 15267.0 142.992599 3275.0 147.045166 47512.0 148.016739 46250.0 149.024307 156188.0 162.032135 20479.0 163.0401 366340.0 164.047913 816527.0 167.034836 86886.0 171.934311 2910.0 179.034775 16028.0 196.037659 4191.0 204.990143 19956.0 229.086395 6080.0 270.981812 29051.0 271.097656 1266663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119745 PEPMASS=273.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-8,17-18H,9H2,1-2H3 INCHIAUX=UOBGWTOQZALQPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119745 SCANS=17310 53.03894 20512.0 55.018291 13033.0 63.896332 2827.0 65.03894 77823.0 67.054588 38811.0 68.99752 18321.0 69.033859 35750.0 74.330032 3109.0 77.039146 3320.0 79.054413 96235.0 81.033836 3501.0 81.070053 261759.0 86.36866 2511.0 91.054283 321641.0 93.069931 232911.0 94.041321 30070.0 95.049156 43332.0 103.0541 5685.0 105.069443 4817.0 107.048843 39747.0 109.06472 781873.0 114.67659 3157.0 119.049103 55905.0 119.060226 37189.0 120.056938 18726.0 121.064651 616114.0 123.04393 14819.0 125.059723 38183.0 135.04335 3888.0 137.059586 2289685.0 147.043747 163895.0 147.057007 5256.0 148.051666 353009.0 148.489929 3318.0 149.059265 40432.0 150.031372 5727.0 151.038757 847840.0 152.04245 6027.0 163.038193 7367.0 165.054443 1076859.0 166.062408 97516.0 166.077667 12570.0 181.100342 6520.0 182.269302 2765.0 197.060242 10423.0 199.110916 3229.0 206.080521 4807.0 209.096359 12060.0 212.08284 25329.0 227.080734 5007.0 227.106186 141295.0 238.447067 3355.0 255.10112 194002.0 273.111511 225058.0 273.165405 10208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119746 PEPMASS=137.06 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethan-1-one CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-8,17-18H,9H2,1-2H3 INCHIAUX=UOBGWTOQZALQPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119746 SCANS=17311 53.54631 2165.0 57.622089 1956.0 65.038841 3074.0 67.054626 4338.0 69.03376 22188.0 79.054413 55480.0 81.070084 152180.0 91.054314 23345.0 92.383018 2649.0 94.041206 10380.0 94.657356 2286.0 95.049271 2469.0 95.085503 39611.0 107.048973 4649.0 109.056229 4475.0 109.064743 134313.0 109.100838 3345.0 137.024826 9991.0 137.059586 402461.0 137.132416 4785.0 193.575241 2072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119747 PEPMASS=135.045 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(2,4-dihydroxy-5-methylphenyl)-2-(4-methylphenoxy)ethan-1-one CollisionEnergy:205060" [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1 INCHI=InChI=1S/C16H16O4/c1-10-3-5-12(6-4-10)20-9-16(19)13-7-11(2)14(17)8-15(13)18/h3-8,17-18H,9H2,1-2H3 INCHIAUX=UOBGWTOQZALQPG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119747 SCANS=17312 57.346451 2000.0 71.195297 1727.0 75.953751 2262.0 92.401489 2257.0 94.255753 2194.0 134.865402 42777.0 134.894653 10717.0 135.045212 24227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119748 PEPMASS=279.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-hydroxy-3-methoxyphenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O INCHI=InChI=1S/C17H12O4/c1-21-15-9-10(6-7-14(15)18)8-13-16(19)11-4-2-3-5-12(11)17(13)20/h2-9,18H,1H3 INCHIAUX=NPHKQWBQYOBTKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119748 SCANS=17313 51.890961 2712.0 66.741783 2973.0 82.398407 2855.0 119.013802 4701.0 145.030151 6827.0 149.353836 3401.0 182.037781 3817.0 191.0504 90396.0 193.029709 6868.0 194.330612 3023.0 195.045029 61045.0 197.059952 4587.0 208.052872 51141.0 214.927063 13582.0 219.044968 85882.0 220.053162 47093.0 223.041 15697.0 232.924225 4239.0 235.038971 39877.0 236.047943 4171815.0 239.036301 30432.0 247.0401 238762.0 263.034454 23062.0 264.042816 1595568.0 267.028717 3418.0 268.038055 36410.0 279.066223 2828257.0 283.130005 3028.0 341.767212 3446.0 440.72522 3194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119749 PEPMASS=281.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-hydroxy-3-methoxyphenyl)methylene]cyclopenta[1,2-a]benzene-1,3-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O INCHI=InChI=1S/C17H12O4/c1-21-15-9-10(6-7-14(15)18)8-13-16(19)11-4-2-3-5-12(11)17(13)20/h2-9,18H,1H3 INCHIAUX=NPHKQWBQYOBTKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119749 SCANS=17314 50.043201 3583.0 59.391369 4006.0 64.031189 5538.0 65.038963 7066.0 66.046951 5585.0 67.054604 27580.0 68.997452 3573.0 73.947906 3931.0 77.038986 6002.0 79.054688 20029.0 81.033669 16909.0 83.049599 4144.0 84.959587 5402.0 89.038986 8303.0 91.054649 16934.0 92.026176 16400.0 95.049248 70355.0 97.68203 3944.0 103.054192 547115.0 105.033493 394639.0 105.069473 3810.0 107.049217 63199.0 109.028343 4806.0 110.035851 8737.0 115.054253 55997.0 116.061722 6008.0 118.041344 18270.0 121.028442 89378.0 123.035408 5647.0 123.044006 332410.0 129.033279 58537.0 131.049194 979405.0 133.028397 520686.0 134.036423 27376.0 135.043991 47943.0 137.023529 27312.0 139.054703 17527.0 140.062286 23429.0 141.069962 16134.0 143.049286 22633.0 144.057678 6557.0 145.02887 8788.0 147.043686 52179.0 151.039413 5143.0 152.062271 17365.0 153.070023 42742.0 154.077896 27233.0 157.028427 19753.0 157.954666 4863.0 159.044083 1344025.0 161.023254 21829.0 163.054504 9045.0 165.069901 2437767.0 166.077652 571615.0 166.09404 8495.0 167.084976 20149.0 168.056992 77335.0 169.065094 20418.0 176.062012 51210.0 177.053726 5992.0 177.069412 45946.0 178.077423 128419.0 179.085587 127883.0 180.056564 5872.0 181.064667 252634.0 182.07251 166631.0 183.043655 8023.0 183.08075 6021.0 189.069702 174792.0 190.077591 21105.0 191.085205 37074.0 192.056885 429221.0 193.064743 1046937.0 194.072556 892331.0 195.04277 6051.0 195.080246 24786.0 196.051468 49803.0 197.059662 43212.0 198.067352 9556.0 204.05574 5312.0 205.064087 94017.0 206.072083 5943.0 207.046204 4694.0 207.080322 166214.0 208.05246 5273.0 209.059433 88320.0 210.067413 531042.0 211.075485 20482.0 217.064636 162705.0 218.07225 9080.0 219.079849 7637.0 220.051743 712914.0 221.059586 2555153.0 222.067291 750969.0 223.038391 19151.0 223.076004 8785.0 224.047028 31279.0 225.054291 21798.0 225.090805 46194.0 226.062073 90869.0 231.043442 8099.0 233.05957 27298.0 234.068069 21699.0 234.951385 99127.0 235.075058 200901.0 236.082428 5811.0 237.054276 193618.0 237.085052 7293.0 237.091919 6659.0 238.062164 384632.0 239.070816 15580.0 245.060028 7923.0 247.038849 16683.0 248.046585 140588.0 249.054276 1361278.0 250.062073 16326.0 251.070938 6015.0 252.962524 4152.0 253.08551 65642.0 257.96701 58809.0 263.069672 272509.0 264.0784 6155.0 265.049133 444414.0 266.056915 213944.0 279.859528 4909.0 280.070801 7956.0 281.080414 7820475.0 282.305786 5889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119750 PEPMASS=407.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cobadex CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119750 SCANS=17315 60.743992 3038.0 72.532288 3031.0 82.564148 3190.0 95.050003 12435.0 97.065643 17798.0 107.050209 50147.0 109.066063 6316.0 111.044983 4847.0 121.066261 3214.0 123.045174 165542.0 123.081383 43107.0 125.060753 262597.0 135.045242 13669.0 135.081741 31696.0 137.060745 27316.0 145.066101 4578.0 159.04509 13713.0 161.060867 15918.0 161.097504 10493.0 173.061478 23179.0 175.076248 7022.0 189.092255 162785.0 208.881088 8227.0 208.900467 4062.0 241.123444 3733.0 245.896072 4384.0 257.157593 3453.0 267.139709 5518.0 269.154846 13092.0 274.893555 54775.0 279.13913 36274.0 281.118317 59847.0 282.126373 858018.0 283.170441 13551.0 287.164612 5061.0 288.88208 5163.0 289.885254 6694.0 292.902557 3996.0 295.133881 17759.0 297.149689 634075.0 301.180908 292407.0 310.915405 12761.0 311.128052 10706.0 311.164551 6590.0 313.180725 34646.0 315.159882 63302.0 315.19574 6162.0 319.1922 5513.0 329.176147 1342659.0 331.191498 130219.0 338.866211 3560.0 343.192017 50311.0 345.171082 17612.0 352.872467 3574.0 361.201843 45117.0 363.181763 177225.0 373.165985 5458.0 406.904358 12118.0 407.208649 95552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119751 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cobadex CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119751 SCANS=17316 53.03912 8326.0 55.018318 22181.0 55.05468 22041.0 57.034012 7773.0 57.780571 3537.0 62.921242 3516.0 65.039047 7355.0 67.05455 84904.0 67.058243 6396.0 69.033783 30600.0 69.070267 48741.0 71.0494 29392.0 75.044273 5366.0 79.054466 150946.0 81.033661 15715.0 81.070053 145885.0 83.049278 117414.0 83.054932 4051.0 85.064972 7220.0 91.054268 198180.0 93.069893 224442.0 95.049271 29284.0 95.085564 114673.0 97.064758 433770.0 99.044006 44505.0 101.059433 3846.0 103.054077 16336.0 103.376106 3943.0 105.069794 321590.0 107.049019 37577.0 107.085358 150587.0 109.064728 246251.0 109.071487 4099.0 109.100998 30306.0 111.043587 7126.0 111.080368 18597.0 113.059967 5688.0 115.054047 23718.0 117.06086 6439.0 117.069687 126497.0 119.085442 252453.0 121.064682 1242664.0 121.101151 45084.0 123.080276 278472.0 125.059517 13221.0 128.06189 47708.0 129.069656 139634.0 130.077698 26282.0 131.085388 221004.0 133.064926 45556.0 133.101028 125689.0 135.080246 122397.0 135.116745 32522.0 137.059372 5888.0 137.096115 34683.0 139.075699 5447.0 141.069565 84871.0 142.077698 66928.0 143.085434 217573.0 144.092865 23498.0 145.064957 45643.0 145.100998 265635.0 146.071777 4832.0 146.1091 13665.0 147.080338 108434.0 147.116608 211763.0 147.13002 6998.0 148.088318 6357.0 149.095825 57109.0 149.132233 20225.0 151.075287 8129.0 151.111542 5861.0 153.069427 12663.0 154.077652 25572.0 155.085281 106474.0 156.093277 23677.0 157.064346 15128.0 157.101044 181056.0 158.071609 6076.0 159.080399 79641.0 159.116623 158695.0 161.095917 82925.0 161.131927 29975.0 163.075989 4997.0 163.111633 134240.0 165.069855 26302.0 165.090149 4191.0 166.077072 7550.0 167.085342 51739.0 168.093521 29360.0 169.100998 147235.0 170.108765 7994.0 171.08049 48769.0 171.116608 103882.0 172.087524 7730.0 172.124084 21822.0 173.096039 88350.0 173.132446 56310.0 174.10347 6074.0 175.111404 89971.0 177.127792 13429.0 178.077499 6111.0 179.086075 31048.0 180.092697 15811.0 181.101028 86066.0 182.10849 15260.0 183.080231 4910.0 183.116714 115304.0 184.089035 4432.0 184.124908 5892.0 185.095917 52004.0 185.132431 78451.0 186.139618 6163.0 187.111649 94316.0 187.146805 12126.0 189.127533 41235.0 191.086044 3876.0 191.106323 4380.0 192.09285 15689.0 193.101562 44136.0 194.108963 17287.0 195.116592 75895.0 196.087891 4100.0 196.124481 6094.0 197.096298 33037.0 197.131989 62846.0 199.111786 34937.0 199.147324 33329.0 201.126358 42280.0 203.105713 4581.0 205.1017 7451.0 205.121094 5407.0 206.108475 13398.0 207.116898 54037.0 207.137329 9301.0 208.124405 22019.0 209.095322 6630.0 209.132156 90245.0 210.104034 4228.0 210.14006 6148.0 211.112 35352.0 211.147614 42309.0 212.118164 3912.0 213.126831 51096.0 213.162796 6590.0 215.14241 20742.0 219.116119 17351.0 219.13826 4918.0 220.125122 6089.0 221.096191 4350.0 221.131775 41636.0 223.111801 18065.0 223.147919 50527.0 224.117706 6845.0 225.126907 67063.0 225.163055 31156.0 226.134857 20390.0 227.143417 30617.0 228.151108 5881.0 229.158951 14474.0 231.136826 16334.0 233.13266 12333.0 234.140076 5653.0 235.147598 17467.0 237.12674 13709.0 237.163483 3796.0 239.14209 59674.0 239.182205 4625.0 241.158371 76355.0 242.166214 6432.0 243.139359 7048.0 243.174316 31433.0 245.155472 5052.0 247.148605 6668.0 248.120773 4398.0 249.128464 4813.0 249.16333 42951.0 251.142914 43097.0 251.179001 21491.0 252.151337 5460.0 253.126923 5058.0 253.1577 64762.0 255.173264 4805.0 263.143555 13901.0 263.179108 12894.0 265.158722 17224.0 267.140991 13174.0 267.173645 160079.0 268.181061 37761.0 269.154053 15163.0 269.189026 93824.0 271.168335 7757.0 273.164856 10652.0 276.1521 3906.0 279.173981 33056.0 281.153473 29746.0 281.189941 53769.0 283.168884 7464.0 285.184021 20983.0 286.19104 7236.0 287.199585 22504.0 291.173798 75297.0 297.184387 93810.0 299.164215 12654.0 299.200531 26722.0 309.184326 250992.0 312.173676 4630.0 315.192749 27921.0 327.158905 6305.0 327.194763 368111.0 345.205322 180134.0 363.215912 1807941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119752 PEPMASS=363.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cobadex CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119752 SCANS=17317 53.03933 326116.0 55.018379 259738.0 55.054981 617983.0 67.054901 1129052.0 69.070518 621948.0 71.049843 259682.0 73.953079 173399.0 79.054733 1872588.0 81.070473 1953917.0 83.049828 1362398.0 86.95256 196154.0 91.054657 2219669.0 92.377007 142047.0 93.070297 2944531.0 95.049698 267577.0 95.085899 1481572.0 97.065193 5960977.0 99.043907 575866.0 105.070213 3425862.0 107.049438 270561.0 107.085709 1718566.0 109.057571 182694.0 109.065117 2651399.0 109.101723 269912.0 111.080452 247551.0 115.05452 236652.0 117.070183 1473766.0 117.077911 170187.0 119.085701 3132750.0 121.064987 16361364.0 121.101257 676395.0 123.080482 3797562.0 124.089691 159004.0 125.060287 188557.0 128.062042 660795.0 129.069901 1546228.0 130.07756 176710.0 131.085648 3261677.0 133.064789 335425.0 133.101456 1573520.0 135.080505 1393630.0 135.116959 334381.0 137.095566 246240.0 141.070496 1317049.0 142.077896 653641.0 143.085434 3115689.0 144.093185 250273.0 145.065018 599964.0 145.101059 3680688.0 147.080734 1428717.0 147.116867 3388885.0 148.088379 165520.0 149.0961 902415.0 149.132385 328013.0 154.077698 188114.0 155.085663 1707931.0 157.101349 2554215.0 159.080399 912625.0 159.116776 2156596.0 161.096115 1386904.0 163.111603 2048990.0 165.070038 186586.0 167.08548 739831.0 168.093292 267713.0 169.101242 2269721.0 170.109344 219218.0 171.08046 363124.0 171.116257 1333455.0 173.096222 1423731.0 173.13266 631497.0 175.111511 1414325.0 179.084732 258857.0 181.101013 762227.0 183.11644 1503328.0 185.096344 626072.0 185.132446 996011.0 187.112167 1192894.0 189.127274 341949.0 192.092361 192481.0 193.101059 613284.0 194.108734 236254.0 195.116058 1075782.0 197.095322 196169.0 197.131851 967086.0 199.111908 665849.0 199.146332 224670.0 201.127701 363527.0 207.117203 649177.0 209.131546 1284480.0 211.111603 257234.0 211.147934 732235.0 212.455368 181064.0 213.127472 700869.0 215.143982 207814.0 221.132568 325590.0 223.147507 673461.0 225.12645 785573.0 225.16478 235767.0 227.141571 325923.0 229.047302 185306.0 231.137268 206246.0 237.128357 216275.0 239.142944 776634.0 241.158127 1238704.0 243.173737 552404.0 249.164368 359465.0 250.077942 158907.0 251.146439 433658.0 251.176956 222493.0 253.158157 680671.0 267.174194 2233361.0 268.181641 592977.0 269.158295 160113.0 269.189514 1000541.0 279.172699 195799.0 281.156097 245689.0 281.189453 779708.0 285.183533 190197.0 291.174896 725689.0 297.184387 1541649.0 309.184204 3241117.0 315.195831 269390.0 317.493744 147635.0 327.194641 5359445.0 345.205414 2793897.0 363.215973 29715914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119753 PEPMASS=397.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cobadex CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119753 SCANS=17318 53.201321 22486.0 65.801849 23558.0 66.758743 28739.0 103.069298 22368.0 104.31443 24857.0 121.22554 21387.0 179.929977 29481.0 207.7397 29110.0 232.471069 30337.0 272.846008 26828.0 388.581787 29705.0 397.178558 1019828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119754 PEPMASS=397.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cobadex CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO INCHI=InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 INCHIAUX=JYGXADMDTFJGBT-VWUMJDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119754 SCANS=17319 51.717621 2174.0 73.958557 2950.0 82.40332 2689.0 90.933212 2692.0 118.004517 2443.0 139.806534 2299.0 140.491013 2300.0 183.970657 2424.0 192.928848 3156.0 244.646866 2428.0 273.909882 2304.0 276.023163 2513.0 329.171936 2979.0 331.93808 2447.0 346.12442 2812.0 397.123932 4736.0 397.178589 70189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119755 PEPMASS=445.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[(2,4-dimethoxyphenyl)(phenylsulfonyl)amino]acetylamino}acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C19H22N2O7S/c1-26-14-9-10-16(17(11-14)27-2)21(13-18(22)20-12-19(23)28-3)29(24,25)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,20,22) INCHIAUX=PZHUMPLOKKLFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119755 SCANS=17320 65.639389 2864.0 93.396751 3294.0 104.277161 2724.0 108.267891 2624.0 129.633011 3036.0 135.44101 2976.0 136.020279 2648.0 138.015991 58062.0 150.054688 10206.0 150.507874 2681.0 151.062469 59406.0 166.086182 39332.0 174.052872 30807.0 174.067169 4151.0 188.067978 308903.0 189.07579 3572.0 199.048721 4567.0 229.095444 3995.0 236.055069 3285.0 243.73941 2942.0 248.515793 2843.0 272.075134 4277.0 273.084259 12878.0 289.078857 71785.0 303.094513 368277.0 304.102417 1279232.0 406.773499 3197.0 422.832031 3123.0 445.10321 742593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119756 PEPMASS=423.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[(2,4-dimethoxyphenyl)(phenylsulfonyl)amino]acetylamino}acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1 INCHI=InChI=1S/C19H22N2O7S/c1-26-14-9-10-16(17(11-14)27-2)21(13-18(22)20-12-19(23)28-3)29(24,25)15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,20,22) INCHIAUX=PZHUMPLOKKLFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119756 SCANS=17321 53.97982 2867.0 57.56435 3040.0 60.239971 2812.0 66.092323 2977.0 66.749077 2869.0 73.962112 3768.0 75.627068 2479.0 91.054352 12124.0 92.049507 3868.0 104.2929 3230.0 105.033813 4212.0 106.06546 3961.0 107.072731 28700.0 108.044167 6296.0 109.065323 3737.0 114.883003 3243.0 117.057411 38522.0 121.064484 5016.0 123.067482 45103.0 133.052124 100620.0 136.039154 37748.0 137.059586 5144.0 137.083664 4007.0 138.055038 12515.0 138.066605 3517.0 138.091293 46123.0 148.07576 32444.0 150.054886 163418.0 151.062714 1440955.0 164.071548 5022.0 165.078735 3145.0 166.086197 2330745.0 196.075302 17996.0 210.090973 12949.0 211.098419 4298.0 212.069412 4483.0 226.086243 18435.0 227.094269 7378.0 242.116653 5881.0 282.120605 1485528.0 291.051514 5674.0 295.37558 3879.0 306.079102 54714.0 411.334625 3348.0 423.121002 3560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119757 PEPMASS=389.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Diacetoxyscirpenol CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-ZLJUKNTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119757 SCANS=17322 66.591309 2300.0 66.807457 3070.0 80.049683 2783.0 82.401138 3388.0 119.085648 2792.0 155.905136 2780.0 170.671356 2790.0 172.265198 2784.0 217.22876 2847.0 334.178101 3243.0 389.156616 2398314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119758 PEPMASS=349.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Diacetoxyscirpenol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2 INCHI=InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1 INCHIAUX=AUGQEEXBDZWUJY-ZLJUKNTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119758 SCANS=17323 53.039009 16791.0 55.01828 6295.0 55.054691 16284.0 57.03392 4001.0 59.92802 3105.0 65.03891 11460.0 67.054649 60203.0 69.033943 51342.0 69.070229 4422.0 71.013062 5963.0 71.049294 15997.0 79.049797 4424.0 79.054543 105910.0 81.033737 3555.0 81.070183 227906.0 82.401176 4221.0 83.049461 56779.0 85.028503 4733.0 91.05442 101949.0 93.070038 153555.0 95.049263 250096.0 95.085632 87371.0 97.064972 47741.0 99.044312 3486.0 101.059692 3427.0 103.054062 4920.0 104.49823 2932.0 105.069901 395840.0 107.049179 40569.0 107.085533 162222.0 107.093933 4899.0 109.064903 93516.0 109.101341 3993.0 111.044296 49341.0 115.053932 13602.0 117.069847 48889.0 119.04911 24556.0 119.08548 89710.0 121.064789 137979.0 121.101143 12371.0 121.242302 2885.0 122.072777 3632.0 123.043961 20171.0 123.070663 5826.0 123.080322 110640.0 125.059631 74249.0 128.062347 25904.0 129.069733 42460.0 130.078079 28173.0 131.085464 146508.0 133.064835 24798.0 133.101303 59654.0 135.080338 26654.0 135.116531 26832.0 137.059464 11988.0 139.075378 16965.0 141.069733 31106.0 142.077713 79047.0 143.085434 103703.0 144.057877 3342.0 144.093094 19921.0 145.064728 35387.0 145.101135 147055.0 146.072144 4961.0 147.080688 53560.0 147.116837 40225.0 149.059631 11038.0 149.095764 22122.0 149.132172 14539.0 151.075272 4239.0 153.05423 17050.0 153.069595 25039.0 154.077682 11146.0 155.085205 62481.0 156.093613 25524.0 157.064926 4082.0 157.101181 123107.0 157.4254 2962.0 158.07283 6932.0 158.109009 17948.0 159.08049 61928.0 159.116623 86924.0 160.088165 15444.0 161.06012 5261.0 161.095856 47276.0 163.111725 155461.0 165.069855 3299.0 166.077911 12017.0 167.069977 6381.0 167.086044 7511.0 168.093369 71855.0 169.064514 3628.0 169.100739 42765.0 171.08107 9698.0 171.116608 48760.0 172.088165 12016.0 173.095871 35506.0 173.132309 87171.0 175.094269 5592.0 175.111603 147133.0 177.127197 29706.0 178.07785 7060.0 179.070129 4537.0 181.064301 12556.0 181.101074 15724.0 183.080139 6401.0 183.116928 99998.0 184.087738 11841.0 185.095932 13988.0 185.131424 4233.0 186.103775 7215.0 187.075546 12194.0 187.111893 33933.0 189.127472 11652.0 191.105881 3086.0 191.142532 5549.0 193.101639 23266.0 193.119492 3600.0 195.079956 3974.0 196.087982 20193.0 197.095062 5448.0 199.111618 259610.0 201.093246 5338.0 201.127319 196124.0 203.105484 5202.0 203.142838 4714.0 205.121704 4224.0 211.039185 3855.0 211.111191 56045.0 214.721191 3265.0 217.121536 23065.0 219.137634 56917.0 229.09581 5196.0 229.122223 255962.0 235.131866 17396.0 237.14769 18306.0 247.132599 328042.0 261.149139 3655.0 263.082092 4024.0 265.143188 91492.0 289.142975 221654.0 305.13443 3822.0 307.153137 179140.0 307.192963 6226.0 334.403717 3268.0 349.163696 489698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119759 PEPMASS=414.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-cyclohexylphenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)COc2ccc(C3CCCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H31NO5/c1-27-21-13-17(14-22(28-2)24(21)29-3)15-25-23(26)16-30-20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-14,18H,4-8,15-16H2,1-3H3,(H,25,26) INCHIAUX=FWWLWBDGWKGENO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119759 SCANS=17324 53.039051 16123.0 59.133888 3214.0 65.038879 19593.0 66.046593 4676.0 67.054413 22043.0 78.046432 28731.0 79.054367 39445.0 80.062218 6302.0 81.033562 17830.0 82.404694 3747.0 82.409363 3494.0 83.08577 4777.0 86.387421 3281.0 89.038589 16118.0 90.046509 6894.0 91.04805 6582.0 91.054222 161873.0 92.062027 14274.0 92.393959 4025.0 93.033592 5237.0 93.069527 14694.0 95.048973 47853.0 104.299103 3835.0 105.033447 6918.0 106.041107 37092.0 107.048813 134908.0 108.056648 39333.0 109.064789 54575.0 110.072372 13403.0 118.040779 7408.0 118.064743 5721.0 119.049057 14141.0 120.056793 21038.0 121.027893 13980.0 121.064552 47835.0 122.036293 12400.0 122.072113 7206.0 123.04377 108571.0 123.08036 26551.0 134.035919 4335.0 135.043457 47443.0 136.051559 191618.0 137.059357 295704.0 138.03125 6872.0 138.067276 184836.0 139.073959 3606.0 146.059631 5869.0 148.051498 1267289.0 149.059723 29151.0 151.038589 163136.0 151.075119 6496.0 153.090546 12092.0 164.070053 109798.0 164.084885 4909.0 165.054382 76140.0 166.062057 832690.0 167.033051 8304.0 169.085373 5998.0 178.086243 5381.0 180.077835 4968.0 180.455338 4469.0 181.085449 7754475.0 181.718445 5264.0 208.649963 16768.0 238.105606 20677.0 239.110001 17620.0 357.76062 3983.0 382.201294 6208.0 414.128143 18466.0 428.871613 3708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119760 PEPMASS=436.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-cyclohexylphenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)COc2ccc(C3CCCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H31NO5/c1-27-21-13-17(14-22(28-2)24(21)29-3)15-25-23(26)16-30-20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-14,18H,4-8,15-16H2,1-3H3,(H,25,26) INCHIAUX=FWWLWBDGWKGENO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119760 SCANS=17325 68.8321 2372.0 99.921288 2626.0 115.787071 2707.0 126.416 3132.0 177.298981 2488.0 181.085327 11587.0 194.060745 3708.0 241.073761 4481.0 378.134003 19641.0 436.20813 2049114.0 438.569489 3282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119761 PEPMASS=412.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-cyclohexylphenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)COc2ccc(C3CCCCC3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H31NO5/c1-27-21-13-17(14-22(28-2)24(21)29-3)15-25-23(26)16-30-20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-14,18H,4-8,15-16H2,1-3H3,(H,25,26) INCHIAUX=FWWLWBDGWKGENO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119761 SCANS=17326 60.49226 2156.0 73.965759 2504.0 77.97377 2792.0 81.910217 2231.0 82.410896 2668.0 92.397293 2620.0 93.258881 2413.0 104.306808 3586.0 106.570183 2547.0 146.073517 54712.0 148.053207 3252.0 151.027405 16102.0 152.047775 3133.0 164.035324 3020.0 165.043564 10945.0 166.050354 15096.0 172.052811 3197.0 175.112198 14954.0 180.065964 5341.0 189.128494 391944.0 209.883987 5069.0 213.115845 14159.0 215.107498 190243.0 231.12648 53225.0 244.336243 2630.0 382.165039 4012.0 385.789795 2459.0 412.212769 416678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119762 PEPMASS=340.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(phenylethyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C18H17N3O2S/c1-12(13-7-3-2-4-8-13)19-16(22)11-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=FBLJEDPGYDQXTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119762 SCANS=17327 53.039108 20197.0 54.081791 3072.0 55.08942 2994.0 55.951759 3591.0 77.038689 22531.0 79.054512 212963.0 81.034126 3498.0 95.049217 20138.0 103.054138 159754.0 104.049278 16565.0 104.268097 3589.0 105.069847 4296558.0 117.06987 17413.0 118.632561 3670.0 122.096367 262500.0 132.044357 2785534.0 135.651932 3449.0 145.039337 3182.0 150.054871 655704.0 160.086823 125654.0 162.000671 22985.0 179.028351 3965.0 191.02713 739185.0 193.041061 3987.0 196.366898 3905.0 219.022034 3241835.0 229.195206 3505.0 236.048553 122937.0 238.905212 3367.0 324.133575 18494.0 340.11026 171163.0 340.16394 86392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119763 PEPMASS=338.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(phenylethyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C18H17N3O2S/c1-12(13-7-3-2-4-8-13)19-16(22)11-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=FBLJEDPGYDQXTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119763 SCANS=17328 57.972019 4131.0 57.975269 124333.0 63.577671 3050.0 66.740112 3007.0 72.974838 2709.0 82.814781 2387.0 85.951973 2370.0 116.037773 5116.0 117.045769 21333.0 135.481781 2672.0 142.040192 3437.0 145.040756 224446.0 145.076614 18666.0 157.424637 3043.0 159.043869 20830.0 160.051575 465003.0 161.035614 75336.0 168.006577 3042.0 176.005203 37300.0 176.021744 4123.0 177.012756 253585.0 186.067093 19185.0 189.012909 96498.0 190.019531 10783.0 190.03746 46228.0 191.028473 298055.0 199.039154 3410.0 217.007538 65483.0 248.083832 19101.0 249.091492 18329.0 264.114075 862668.0 304.110199 5450.0 338.096924 462439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119764 PEPMASS=362.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(phenylethyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)CSc1nc(O)c2ccccc2n1)c1ccccc1 INCHI=InChI=1S/C18H17N3O2S/c1-12(13-7-3-2-4-8-13)19-16(22)11-24-18-20-15-10-6-5-9-14(15)17(23)21-18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=FBLJEDPGYDQXTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119764 SCANS=17329 82.38134 2623.0 105.069489 5663.0 115.097527 2312.0 130.127838 2401.0 157.973938 2553.0 211.968094 2918.0 225.44696 2740.0 241.003693 78272.0 338.189087 3007.0 362.09259 1182007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119765 PEPMASS=399.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc(OC)c(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C22H26N2O5/c1-13-16(17-12-15(26-2)6-7-18(17)24-13)8-9-23-22(25)14-10-19(27-3)21(29-5)20(11-14)28-4/h6-7,10-12,24H,8-9H2,1-5H3,(H,23,25) INCHIAUX=ZQUYQJDCVIWITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119765 SCANS=17330 50.01548 3470.0 51.02354 7435.0 51.846691 3105.0 53.03904 34559.0 55.018219 7398.0 55.054649 5688.0 57.033878 4758.0 61.888191 3379.0 65.038986 73866.0 65.871941 3388.0 66.046761 30814.0 67.018227 13421.0 67.054764 30843.0 68.026016 8310.0 68.997383 6025.0 69.033852 22444.0 71.012848 4176.0 71.049393 14876.0 73.946533 3848.0 75.04451 37995.0 77.039124 17660.0 78.046692 22839.0 79.054512 473063.0 81.033737 290861.0 81.070107 235557.0 81.075546 8439.0 82.041458 8122.0 83.013206 6983.0 83.049461 19368.0 85.028526 16508.0 91.054283 42671.0 92.025787 15270.0 93.033768 37861.0 94.035133 4922.0 94.041412 71344.0 95.049332 92255.0 96.020782 4068.0 96.057053 216085.0 97.028122 6180.0 97.064697 4389.0 99.04422 8437.0 105.033577 8937.0 105.044678 8339.0 106.041183 4641.0 107.01252 5495.0 107.049217 42368.0 108.057022 78149.0 109.02813 58759.0 109.064758 346103.0 111.043991 5321.0 111.080437 111271.0 113.023087 68305.0 113.059563 82609.0 121.028557 52259.0 121.064636 8929.0 122.036186 286872.0 123.044197 26774.0 124.051857 478126.0 125.023148 5368.0 125.059692 18061.0 127.039093 8448.0 128.046829 119688.0 129.069565 6073.0 130.06517 15102.0 131.073212 5138.0 132.056183 6870.0 132.080795 5247.0 135.044296 16615.0 137.023239 108626.0 137.05983 4297.0 138.067825 6249.0 139.075287 770541.0 141.018326 119021.0 141.05513 8397.0 143.071548 53121.0 144.081039 39958.0 145.088486 103755.0 147.067963 5894.0 147.080399 8192.0 151.038895 113507.0 152.046692 1048915.0 154.062439 14223.0 155.034317 6056.0 156.041611 230273.0 156.080872 33818.0 157.088516 143411.0 158.059921 75627.0 158.096024 52061.0 160.075287 7579.0 161.097046 7131.0 162.091095 4357.0 165.054489 7423.0 166.025665 6573.0 167.034851 6023.0 167.069458 12428.0 170.056976 7998.0 171.065842 5146.0 171.079895 12128.0 172.075211 42952.0 173.08342 829137.0 174.090103 6685.0 180.041138 8850.0 184.036774 83324.0 185.081314 54107.0 186.0914 7884.0 187.099579 33124.0 188.106842 3175968.0 195.065079 6952352.0 196.068695 4386.0 197.070389 5533.0 199.061005 5079.0 204.975998 4068.0 231.113403 42575.0 238.106598 26912.0 364.15033 4882.0 382.164703 109400.0 399.19101 346629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119766 PEPMASS=421.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc(OC)c(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C22H26N2O5/c1-13-16(17-12-15(26-2)6-7-18(17)24-13)8-9-23-22(25)14-10-19(27-3)21(29-5)20(11-14)28-4/h6-7,10-12,24H,8-9H2,1-5H3,(H,23,25) INCHIAUX=ZQUYQJDCVIWITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119766 SCANS=17331 92.978058 3054.0 125.844887 2652.0 131.661987 2489.0 136.194809 3195.0 151.075562 3715.0 215.392609 3186.0 312.930023 2769.0 375.8638 3264.0 406.14856 16914.0 421.172791 2760316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119767 PEPMASS=397.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc(OC)c(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C22H26N2O5/c1-13-16(17-12-15(26-2)6-7-18(17)24-13)8-9-23-22(25)14-10-19(27-3)21(29-5)20(11-14)28-4/h6-7,10-12,24H,8-9H2,1-5H3,(H,23,25) INCHIAUX=ZQUYQJDCVIWITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119767 SCANS=17332 54.764839 2555.0 55.06818 2273.0 82.406921 3694.0 90.933441 6575.0 95.013969 21753.0 97.02916 2999.0 104.292877 3177.0 110.400169 2958.0 112.986107 3801.0 123.008018 3235.0 128.618896 3145.0 137.024307 5420.0 144.045288 64321.0 145.052979 23240.0 151.041031 2859.0 153.01918 14780.0 153.055588 3502.0 157.984283 3000.0 158.060959 282497.0 159.069229 14780.0 161.04776 4962.0 164.035553 3999.0 166.014771 4185.0 171.068787 5232.0 173.047699 29683.0 174.055954 22099.0 178.014145 19576.0 179.022034 23935.0 181.037994 5993.0 187.086655 5069.0 188.035095 14884.0 193.037857 69142.0 194.046265 20886.0 195.053375 3400.0 208.060913 52782.0 210.077072 183454.0 330.650604 2552.0 367.130676 16750.0 382.153168 257994.0 397.177063 1471168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119768 PEPMASS=443.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(5-methoxy-2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc(OC)c(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C22H26N2O5/c1-13-16(17-12-15(26-2)6-7-18(17)24-13)8-9-23-22(25)14-10-19(27-3)21(29-5)20(11-14)28-4/h6-7,10-12,24H,8-9H2,1-5H3,(H,23,25) INCHIAUX=ZQUYQJDCVIWITA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119768 SCANS=17333 61.477039 2279.0 63.7962 2328.0 73.965874 2539.0 80.916443 4095.0 102.956818 20524.0 104.304123 3142.0 112.986061 6121.0 136.235703 2688.0 144.046082 3732.0 158.061081 36312.0 173.047958 4655.0 188.035294 3346.0 193.037399 4805.0 208.061981 12173.0 210.077118 14130.0 210.110718 4331.0 238.93161 5092.0 367.130127 3981.0 382.153442 10060.0 391.407806 2690.0 397.176819 391302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119769 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=salicylamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccccc1O INCHI=InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10) INCHIAUX=SKZKKFZAGNVIMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119769 SCANS=17334 53.039539 218060.0 65.039139 1544854.0 81.093277 195936.0 92.362518 328716.0 93.033974 1180124.0 95.049553 4688994.0 111.044312 292076.0 120.044647 329358.0 121.028687 71757992.0 123.809639 236116.0 138.055054 18126394.0 139.038452 357276.0 202.560852 198433.0 242.811707 233590.0 245.406937 202636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119770 PEPMASS=543.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-{1-[(4-chlorophenyl)carbon yl]-5-methoxy-2-methylindol-3-yl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1c(C)n(C)n(-c3ccccc3)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H27ClN4O4/c1-18-24(17-27(36)32-28-19(2)33(3)35(30(28)38)22-8-6-5-7-9-22)25-16-23(39-4)14-15-26(25)34(18)29(37)20-10-12-21(31)13-11-20/h5-16H,17H2,1-4H3,(H,32,36) INCHIAUX=FSLFZTDAWFXTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119770 SCANS=17335 50.015709 14030.0 51.023449 52843.0 56.04998 372290.0 58.06559 6778.0 75.023277 18305.0 79.018082 16279.0 83.060677 62704.0 85.076042 28344.0 86.999771 113807.0 94.065331 71240.0 104.049522 19979.0 110.999863 17035.0 111.054817 15067.0 112.128723 3102.0 114.994553 7012.0 118.065483 4279.0 129.009979 38576.0 130.065475 4146.0 130.227036 3343.0 130.240341 3824.0 131.0728 17457.0 138.994537 4019636.0 145.076202 13298.0 146.05986 31703.0 149.290131 3516.0 157.005081 4414.0 158.059982 7479.0 159.06813 50690.0 159.091614 64267.0 173.070465 4949.0 174.091248 731969.0 187.085724 29677.0 189.088989 6313.0 202.098373 6490.0 204.113022 524819.0 214.097198 18877.0 270.063873 4837.0 312.078033 719700.0 340.072144 13564.0 342.101166 6702.0 387.181274 32053.0 525.167603 50426.0 543.178955 860687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119771 PEPMASS=565.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-{1-[(4-chlorophenyl)carbon yl]-5-methoxy-2-methylindol-3-yl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1c(C)n(C)n(-c3ccccc3)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H27ClN4O4/c1-18-24(17-27(36)32-28-19(2)33(3)35(30(28)38)22-8-6-5-7-9-22)25-16-23(39-4)14-15-26(25)34(18)29(37)20-10-12-21(31)13-11-20/h5-16H,17H2,1-4H3,(H,32,36) INCHIAUX=FSLFZTDAWFXTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119771 SCANS=17336 50.01553 3858.0 51.02343 26302.0 56.04985 6322.0 61.265072 3586.0 73.968323 4118.0 75.023193 7934.0 79.018044 7103.0 82.640282 3298.0 83.060654 36839.0 86.999847 59328.0 92.396263 5572.0 93.032951 4384.0 94.445374 3218.0 104.049377 7234.0 105.042343 8345.0 108.353813 3273.0 129.009552 25077.0 132.267883 3768.0 133.687515 3858.0 138.994492 1485920.0 139.004501 57714.0 152.829712 3730.0 161.032089 26067.0 174.09166 16312.0 224.079208 7744.0 225.08667 16394.0 236.08046 4350.0 252.074448 23018.0 254.089569 39110.0 312.077484 7840.0 350.764526 3354.0 383.145111 4015.0 392.075256 5680.0 411.14325 36461.0 445.134338 7677.0 524.091431 7128.0 550.133484 13431.0 565.160706 5609701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119772 PEPMASS=541.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-{1-[(4-chlorophenyl)carbon yl]-5-methoxy-2-methylindol-3-yl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1c(C)n(C)n(-c3ccccc3)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H27ClN4O4/c1-18-24(17-27(36)32-28-19(2)33(3)35(30(28)38)22-8-6-5-7-9-22)25-16-23(39-4)14-15-26(25)34(18)29(37)20-10-12-21(31)13-11-20/h5-16H,17H2,1-4H3,(H,32,36) INCHIAUX=FSLFZTDAWFXTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119772 SCANS=17337 57.498192 2477.0 68.995323 17187.0 81.04554 3019.0 92.050362 317000.0 93.414207 3141.0 96.0327 4946.0 109.040627 31801.0 111.056267 116860.0 112.985207 23845.0 144.045547 14680.0 158.060349 10187.0 158.072449 14487.0 184.040359 4640.0 200.880402 5225.0 202.098755 83375.0 214.06218 99943.0 215.069687 15928.0 228.078094 15192.0 229.085388 187079.0 230.093338 300129.0 255.045624 2825.0 266.036896 3268.0 282.032379 13246.0 283.040253 27306.0 297.051025 2814.0 298.063538 66852.0 298.82962 3657.0 312.081909 9092.0 422.127991 43560.0 541.164917 35690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119773 PEPMASS=587.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethyl-5-oxo-1-phenyl(3-pyrazolin-4-yl))-2-{1-[(4-chlorophenyl)carbon yl]-5-methoxy-2-methylindol-3-yl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1c(C)n(C)n(-c3ccccc3)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H27ClN4O4/c1-18-24(17-27(36)32-28-19(2)33(3)35(30(28)38)22-8-6-5-7-9-22)25-16-23(39-4)14-15-26(25)34(18)29(37)20-10-12-21(31)13-11-20/h5-16H,17H2,1-4H3,(H,32,36) INCHIAUX=FSLFZTDAWFXTJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119773 SCANS=17338 92.050491 5814.0 107.594177 2442.0 109.0411 3401.0 112.985359 6473.0 129.291443 2550.0 136.240738 3034.0 146.069031 2701.0 214.062531 3078.0 226.089645 2558.0 229.085052 4815.0 238.444275 3099.0 256.132629 3032.0 260.79895 2938.0 422.122894 4231.0 534.819946 2790.0 541.163147 11933.0 542.558533 2837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119774 PEPMASS=350.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-3-methylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(5-6-13(10)17)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=GNWHZQLSJKLODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119774 SCANS=17339 50.127998 3284.0 51.02354 13664.0 52.031319 3215.0 53.039051 100594.0 55.018299 14834.0 58.476589 3590.0 58.960831 3819.0 65.038963 42233.0 66.046753 84382.0 66.730972 2833.0 67.054527 5108.0 68.026047 5698.0 68.997368 37988.0 69.033768 25266.0 73.943787 3264.0 75.044357 13426.0 77.038788 24053.0 78.046494 12040.0 79.01812 16154.0 79.054466 333834.0 79.481812 2892.0 81.033737 40570.0 81.070198 67402.0 82.041489 23301.0 82.386253 3535.0 83.049408 8075.0 85.028709 6508.0 90.046661 3922.0 91.054176 16663.0 92.025757 22199.0 94.041351 164020.0 95.012413 4942.0 95.049278 40930.0 96.056953 6203.0 97.028084 6602.0 98.036293 47789.0 104.049469 14131.0 105.03347 39372.0 105.044571 13081.0 105.057243 53816.0 107.012917 7844.0 107.049004 92033.0 108.056747 26751.0 109.028374 236930.0 109.064667 191753.0 111.00766 53632.0 111.043541 4464.0 113.059998 4599.0 121.028412 37753.0 122.036087 252168.0 124.051811 1321604.0 126.031036 137604.0 135.044128 13088.0 136.973679 8135.0 137.022903 19615.0 137.059387 5404.0 139.075241 738978.0 141.054199 37487.0 154.025452 23905.0 154.985291 5775.0 155.070053 153999.0 156.964874 4906.0 164.840561 2830.0 165.054428 4670720.0 168.965103 7978.0 183.975372 455844.0 211.970383 36384.0 335.010773 3643.0 350.037903 2446293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119775 PEPMASS=348.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-3-methylphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(5-6-13(10)17)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=GNWHZQLSJKLODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119775 SCANS=17340 66.743553 3600.0 67.018646 18842.0 68.852417 2779.0 68.997757 5786.0 69.034286 31490.0 71.251678 2674.0 78.918709 365484.0 79.018631 4178.0 79.714127 2417.0 81.034363 14074.0 85.029762 3497.0 93.034431 15810.0 94.83651 2690.0 95.01387 34993.0 97.029457 20533.0 100.91925 2399.0 105.022003 282259.0 107.013908 89413.0 109.826317 2409.0 121.029678 24181.0 123.009109 36635.0 125.024422 12538.0 137.024582 2757.0 138.03244 3793.0 149.011841 14278.0 161.793839 2849.0 183.976669 3920.0 209.95578 4253.0 261.986755 4045.0 272.979706 4126.0 273.98764 4454.0 289.982971 13186.0 301.982422 34164.0 303.997559 64592.0 313.982483 3833.0 316.925873 3091.0 316.969116 91769.0 317.977386 328991.0 326.627686 2868.0 329.97757 16555.0 331.992981 174552.0 333.000732 157143.0 348.024292 1196660.0 360.605774 2829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119776 PEPMASS=384.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-3-methylphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(5-6-13(10)17)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=GNWHZQLSJKLODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119776 SCANS=17341 64.633713 2290.0 68.304649 2240.0 71.936577 2133.0 92.381363 3159.0 118.656792 2908.0 157.971375 2869.0 179.90036 2372.0 194.221359 2178.0 209.318222 4951.0 295.552307 2482.0 317.979523 12211.0 331.991058 8793.0 348.02475 20390.0 679.776672 2513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119777 PEPMASS=372.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(4-bromo-3-methylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-8-12(5-6-13(10)17)18-16(19)11-4-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=GNWHZQLSJKLODU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119777 SCANS=17342 56.376801 2458.0 65.11972 2118.0 73.491959 2509.0 82.390121 2784.0 135.739914 2165.0 136.196213 2966.0 137.747391 2081.0 234.783524 2545.0 287.865692 2637.0 371.969879 4300.0 372.020111 78745.0 383.880066 2567.0 475.053497 2495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119778 PEPMASS=341.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(benzimidazol-2-ylmethylthio)-5,6-dimethoxybenzimidazole CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1OC INCHI=InChI=1S/C17H16N4O2S/c1-22-14-7-12-13(8-15(14)23-2)21-17(20-12)24-9-16-18-10-5-3-4-6-11(10)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=QZHSQWAMWLUDAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119778 SCANS=17343 53.03907 6960.0 56.140629 3216.0 64.947144 2771.0 69.599358 2957.0 73.965736 2711.0 95.049057 4347.0 104.049423 262555.0 104.30896 3695.0 109.052292 5350.0 119.059998 5312.0 131.060287 4109817.0 131.450592 3218.0 132.067978 108276.0 133.075684 4959.0 135.054886 5282.0 147.055237 6458.0 163.032547 21541.0 163.05011 53888.0 164.057892 20112.0 167.027084 38709.0 172.086975 21094.0 178.018539 4355.0 178.07338 113507.0 179.081467 130797.0 180.034851 45227.0 191.080887 5319.0 195.022064 241514.0 196.029922 95520.0 209.038956 6503.0 210.045685 99863.0 211.053329 1160218.0 264.100006 48041.0 265.107758 27928.0 293.102631 65266.0 308.125885 157837.0 311.058105 3139.0 341.106018 1441640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119779 PEPMASS=339.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(benzimidazol-2-ylmethylthio)-5,6-dimethoxybenzimidazole CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1OC INCHI=InChI=1S/C17H16N4O2S/c1-22-14-7-12-13(8-15(14)23-2)21-17(20-12)24-9-16-18-10-5-3-4-6-11(10)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=QZHSQWAMWLUDAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119779 SCANS=17344 51.04327 3105.0 52.163212 2907.0 52.657761 2767.0 53.695259 2700.0 57.97546 17774.0 63.40469 2558.0 72.723663 2968.0 86.113823 2798.0 92.832062 2793.0 112.443817 3030.0 128.710327 3018.0 139.09343 3081.0 150.997284 12704.0 158.014069 3777.0 177.984726 18939.0 178.992203 3062930.0 179.155136 4359.0 193.007507 71480.0 194.015656 2169543.0 194.727921 2945.0 209.039154 1521543.0 275.056824 21547.0 309.044525 29461.0 324.068817 82320.0 339.092255 896708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119780 PEPMASS=363.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(benzimidazol-2-ylmethylthio)-5,6-dimethoxybenzimidazole CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1OC INCHI=InChI=1S/C17H16N4O2S/c1-22-14-7-12-13(8-15(14)23-2)21-17(20-12)24-9-16-18-10-5-3-4-6-11(10)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=QZHSQWAMWLUDAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119780 SCANS=17345 50.517818 2068.0 62.458939 2318.0 66.749802 2776.0 73.96006 2849.0 81.070038 4928.0 84.08107 2901.0 85.675636 2298.0 101.425346 2478.0 102.090912 3945.0 123.116608 2645.0 127.994057 2681.0 145.050537 2179.0 184.615005 2424.0 185.014053 2954.0 201.063049 14537.0 232.027267 174483.0 233.035339 62999.0 251.045761 2559.0 257.601135 2459.0 363.08786 562651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119781 PEPMASS=375.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(benzimidazol-2-ylmethylthio)-5,6-dimethoxybenzimidazole CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1OC INCHI=InChI=1S/C17H16N4O2S/c1-22-14-7-12-13(8-15(14)23-2)21-17(20-12)24-9-16-18-10-5-3-4-6-11(10)19-16/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=QZHSQWAMWLUDAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119781 SCANS=17346 60.555511 1979.0 73.701012 2103.0 90.688431 2177.0 92.402527 2895.0 102.957222 2441.0 104.31678 3990.0 136.24823 3106.0 154.830948 2762.0 158.008636 2605.0 166.857117 2486.0 178.992065 89746.0 179.009659 3501.0 181.258148 2331.0 193.008606 2699.0 194.01564 111449.0 209.039062 49672.0 311.421051 2446.0 339.09201 83484.0 339.136139 4008.0 351.869629 2527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119782 PEPMASS=345.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenoxy)-7-(2-oxopropoxy)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C18H13ClO5/c1-11(20)9-22-12-6-7-13-16(8-12)23-10-17(18(13)21)24-15-5-3-2-4-14(15)19/h2-8,10H,9H2,1H3 INCHIAUX=FJKRCBVJIUJMSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119782 SCANS=17347 50.868309 23167.0 51.02346 23631.0 53.03907 35872.0 55.018261 42922.0 57.03389 358424.0 65.038963 307868.0 68.997429 99069.0 75.04451 41200.0 79.018333 29184.0 79.054413 447766.0 81.033829 124844.0 82.374046 21004.0 86.999603 23751.0 91.054298 217651.0 92.025673 40259.0 92.404747 23195.0 93.033417 30975.0 93.069763 44817.0 95.049278 30619.0 96.442772 20183.0 98.999657 282488.0 102.046356 95005.0 103.0177 110331.0 103.054176 176973.0 105.033409 246148.0 105.070129 36336.0 107.012688 360882.0 107.049103 211346.0 108.020203 164851.0 109.028107 21630.0 111.043137 20430.0 112.006821 37243.0 115.05397 28800.0 118.04126 176055.0 119.012779 111064.0 119.049042 123577.0 121.028267 4020458.0 121.064781 116478.0 122.99942 112033.0 123.044434 49717.0 125.014816 168302.0 126.994438 150956.0 128.002655 32031.0 128.061768 360434.0 131.048706 52606.0 133.028229 370967.0 134.036163 303215.0 135.0439 494434.0 136.015442 48420.0 137.023224 1407190.0 138.030731 27729.0 138.994049 88208.0 141.07019 233543.0 144.056656 33046.0 145.028473 97475.0 147.043808 1521425.0 148.016327 23645.0 149.023056 490007.0 149.059174 27047.0 151.038742 222889.0 152.001831 44807.0 152.061096 33600.0 153.070068 28464.0 154.025497 45233.0 155.048645 35975.0 158.021759 23044.0 159.043304 41853.0 161.023224 102631.0 161.058945 29435.0 162.031097 441044.0 163.038895 151143.0 166.025772 34314.0 167.03363 2754623.0 168.056625 294093.0 169.064575 1368716.0 169.077759 28494.0 170.072723 27300.0 175.039597 383539.0 176.046158 195845.0 177.054352 2344926.0 178.025909 142825.0 178.989197 720536.0 179.033295 296641.0 181.004929 32163.0 181.064423 150712.0 182.021088 53366.0 183.079391 29139.0 191.034195 96068.0 193.049133 527848.0 196.051743 80695.0 197.00029 40031.0 197.059448 2102175.0 198.067963 86584.0 203.004044 22996.0 203.025726 127735.0 208.036041 169126.0 209.059479 42809.0 211.076981 23308.0 215.024689 40015.0 220.710129 29477.0 221.012466 36111.0 223.042068 33301.0 223.059784 745094.0 224.022369 34997.0 224.046097 546895.0 225.05426 7093084.0 226.061783 117438.0 231.019058 33907.0 233.03566 132826.0 237.053818 252507.0 239.069153 258555.0 242.01329 31165.0 243.020081 33643.0 252.041168 317218.0 253.049133 1663480.0 259.015503 229837.0 260.02301 16317942.0 265.050323 45320.0 266.056854 36742.0 267.064331 697859.0 271.015991 102879.0 273.030731 1981881.0 274.03775 89358.0 285.110016 82045.0 288.017792 5511624.0 289.025543 13088085.0 293.079987 25574.0 301.025452 2752633.0 302.033936 481069.0 304.012634 1148551.0 309.075165 670310.0 323.058777 29332.0 327.038818 37515.0 345.051605 53384460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119783 PEPMASS=367.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenoxy)-7-(2-oxopropoxy)chromen-4-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C18H13ClO5/c1-11(20)9-22-12-6-7-13-16(8-12)23-10-17(18(13)21)24-15-5-3-2-4-14(15)19/h2-8,10H,9H2,1H3 INCHIAUX=FJKRCBVJIUJMSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119783 SCANS=17348 55.204159 2416.0 61.995022 2389.0 84.375397 2310.0 104.050133 2474.0 108.356483 2468.0 118.688141 2735.0 181.759644 2676.0 204.334595 2853.0 211.191742 2769.0 267.125549 2756.0 367.033722 2428991.0 385.043549 5614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119784 PEPMASS=343.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-chlorophenoxy)-7-(2-oxopropoxy)chromen-4-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C18H13ClO5/c1-11(20)9-22-12-6-7-13-16(8-12)23-10-17(18(13)21)24-15-5-3-2-4-14(15)19/h2-8,10H,9H2,1H3 INCHIAUX=FJKRCBVJIUJMSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119784 SCANS=17349 68.995499 15668.0 81.848259 2148.0 92.429916 2680.0 92.99588 15503.0 94.511337 2250.0 117.681923 2224.0 118.992157 19830.0 130.992676 3050.0 133.164047 2555.0 135.00882 2868.0 142.992615 19361.0 146.988251 2972.0 150.996292 5452.0 165.983002 16059.0 166.990814 10737.0 180.990005 10549.0 188.003769 2781.0 192.989182 27276.0 208.661087 13861.0 214.019089 22446.0 222.032639 14446.0 230.014969 2629.0 241.005142 3709.0 242.013687 21249.0 245.001694 3432.0 257.002197 15365.0 258.008881 36924.0 258.03183 2234.0 284.99588 117630.0 285.031952 4255.0 286.003784 79991.0 287.012329 11183.0 292.984894 10877.0 342.932617 5308.0 342.980957 193717.0 343.038483 281650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119785 PEPMASS=360.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(1-methylindol-3-yl)methylene]-1-(3-methylphenyl)-1,3-dihydropyrimidine-2,4 ,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N2C(=O)N=C(O)C(=Cc3cn(C)c4ccccc34)C2=O)c1 INCHI=InChI=1S/C21H17N3O3/c1-13-6-5-7-15(10-13)24-20(26)17(19(25)22-21(24)27)11-14-12-23(2)18-9-4-3-8-16(14)18/h3-12H,1-2H3,(H,22,25,27)/b17-11+ INCHIAUX=YIKVTTODIBALQN-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119785 SCANS=17350 55.018291 14609.0 65.038963 40123.0 67.054466 18848.0 68.997383 4719.0 69.992653 63704.0 78.407677 3332.0 79.05452 14633.0 82.397018 3597.0 91.054283 133052.0 93.992653 7146.0 95.049156 4352.0 103.054222 51010.0 104.283958 3963.0 106.064957 67571.0 109.064796 24798.0 115.054131 286371.0 117.057121 32696.0 118.065147 59682.0 119.060127 19641.0 126.400627 3608.0 128.049255 13992.0 128.06218 24416.0 129.058807 5940.0 129.069809 160199.0 129.080185 7725.0 130.065033 879871.0 132.044037 4679.0 132.080704 185976.0 132.092316 5991.0 134.059891 349973.0 140.049271 143454.0 141.057526 8319.0 142.065002 462534.0 143.072723 24763.0 144.044617 5101.0 144.070984 3531.0 144.081024 53379.0 145.064758 5814.0 146.060623 16145.0 154.065063 134442.0 155.059799 11380.0 155.072769 34337.0 156.080612 384281.0 157.076157 18381.0 158.060013 69035.0 159.055115 22717.0 159.0914 72780.0 160.039429 16253.0 160.075409 96544.0 162.054626 16017.0 166.051376 7483.0 166.065292 19412.0 167.072861 71697.0 168.068588 6604.0 169.052277 24468.0 169.075897 20737.0 170.059998 24343.0 172.075745 46354.0 179.060852 4811.0 180.068481 6275.0 181.07576 783865.0 182.059113 470207.0 183.05127 4171.0 183.067917 110562.0 183.091461 66439.0 184.07547 1428994.0 185.070679 447640.0 186.053894 5536.0 188.070267 370120.0 192.068207 20646.0 194.047134 6384.0 197.070297 8168.0 199.086151 35343.0 200.070923 63674.0 204.065582 17731.0 208.062561 28976.0 209.070694 1759203.0 210.054642 1312519.0 212.070526 5869.0 217.087723 6332.0 225.06517 28014.0 227.081131 103072.0 228.065094 506852.0 230.096512 33136.0 231.076538 5767.0 232.111847 4502.0 243.093048 5848.0 249.138184 42915.0 253.060318 202083.0 256.098724 25139.0 257.106506 40312.0 258.090118 24066.0 258.116882 39948.0 270.115143 14399.0 271.12381 37194.0 273.104218 6962.0 273.137756 98715.0 274.109955 15779.0 275.757446 4185.0 281.105896 4831.0 284.093414 128723.0 287.115692 4341.0 289.133087 19057.0 298.110016 39639.0 299.11731 392641.0 301.097107 30135.0 302.104706 4911.0 317.127747 375184.0 345.109833 5096.0 359.120087 4573.0 360.133514 5104290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119786 PEPMASS=382.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(1-methylindol-3-yl)methylene]-1-(3-methylphenyl)-1,3-dihydropyrimidine-2,4 ,6-trione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N2C(=O)N=C(O)C(=Cc3cn(C)c4ccccc34)C2=O)c1 INCHI=InChI=1S/C21H17N3O3/c1-13-6-5-7-15(10-13)24-20(26)17(19(25)22-21(24)27)11-14-12-23(2)18-9-4-3-8-16(14)18/h3-12H,1-2H3,(H,22,25,27)/b17-11+ INCHIAUX=YIKVTTODIBALQN-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119786 SCANS=17351 77.686523 2371.0 82.405327 3020.0 158.963959 2246.0 174.803574 2643.0 199.371384 2439.0 291.177338 2119.0 382.115387 385694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119787 PEPMASS=358.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(1-methylindol-3-yl)methylene]-1-(3-methylphenyl)-1,3-dihydropyrimidine-2,4 ,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N2C(=O)N=C(O)C(=Cc3cn(C)c4ccccc34)C2=O)c1 INCHI=InChI=1S/C21H17N3O3/c1-13-6-5-7-15(10-13)24-20(26)17(19(25)22-21(24)27)11-14-12-23(2)18-9-4-3-8-16(14)18/h3-12H,1-2H3,(H,22,25,27)/b17-11+ INCHIAUX=YIKVTTODIBALQN-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119787 SCANS=17352 53.137379 2178.0 54.00959 2153.0 55.59753 2094.0 82.403793 3083.0 103.770309 2091.0 104.292931 2426.0 130.378448 2447.0 137.961823 2706.0 159.390686 2080.0 220.650284 3069.0 317.986725 2574.0 328.165619 2224.0 340.921326 2241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119788 PEPMASS=381.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-chloro-3-{[1-benzyl(4-piperidyl)]amino}naphthalene-1,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(Cl)=C(NC2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21 INCHI=InChI=1S/C22H21ClN2O2/c23-19-20(22(27)18-9-5-4-8-17(18)21(19)26)24-16-10-12-25(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,24H,10-14H2 INCHIAUX=ZQLPKRQGSUVDAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119788 SCANS=17353 50.185921 3891.0 51.02346 12139.0 55.054611 38181.0 56.049938 68113.0 57.14436 4653.0 59.049599 10617.0 59.381409 4192.0 62.015282 7803.0 63.02338 32820.0 65.03894 573831.0 67.054626 25648.0 68.049713 5747.0 69.070183 78725.0 70.065498 88850.0 79.054443 25328.0 82.059898 9099.0 82.065338 247567.0 83.073067 31707.0 84.075783 10225.0 84.080902 193597.0 84.372528 6758.0 89.03875 22793.0 90.046387 24184.0 90.829948 23523.0 91.054298 31231448.0 91.279404 23817.0 91.285767 6812.0 104.287514 5956.0 105.069717 47345.0 106.065193 78919.0 115.054077 7202.0 117.069908 55136.0 118.064796 51709.0 120.080887 43861.0 129.06987 54297.0 131.085617 39688.0 132.080383 59791.0 136.112488 5005.0 145.101044 104689.0 146.095459 40460.0 172.111603 79600.0 173.534348 7614.0 174.127457 13615389.0 174.723511 6664.0 207.019928 7275.0 208.015717 10518.0 234.031219 30508.0 262.062103 7296.0 274.607086 5135.0 298.062439 27070.0 326.091919 10685.0 381.135437 5282166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119789 PEPMASS=403.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-chloro-3-{[1-benzyl(4-piperidyl)]amino}naphthalene-1,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(Cl)=C(NC2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21 INCHI=InChI=1S/C22H21ClN2O2/c23-19-20(22(27)18-9-5-4-8-17(18)21(19)26)24-16-10-12-25(13-11-16)14-15-6-2-1-3-7-15/h1-9,16,24H,10-14H2 INCHIAUX=ZQLPKRQGSUVDAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119789 SCANS=17354 118.647461 2616.0 196.381134 2837.0 202.512375 2426.0 324.333649 2660.0 403.118744 35116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119790 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tamarixetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119790 SCANS=17355 50.218479 1949.0 63.023529 9165.0 65.002747 3949.0 73.946732 2387.0 83.013733 4860.0 103.367409 2170.0 104.278099 2730.0 107.014214 22416.0 108.710213 2221.0 129.969711 2388.0 131.412064 2090.0 139.711319 2220.0 148.016632 5055.0 150.953903 12897.0 151.003586 58446.0 164.011765 14109.0 167.316116 2352.0 169.014328 9030.0 178.94899 5327.0 181.18663 2243.0 200.882828 2365.0 216.042648 3502.0 227.035355 4711.0 243.030167 3277.0 255.028946 4659.0 271.025085 12328.0 272.032227 3548.0 278.886414 3387.0 283.024353 3916.0 300.02771 192025.0 314.873169 9518.0 315.0513 173327.0 431.83255 2627.0 498.359863 2666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119791 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tamarixetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119791 SCANS=17356 65.039223 3711.0 66.728622 3189.0 68.99733 5081.0 92.025726 45606.0 93.033607 52157.0 109.027893 3761.0 111.007401 13813.0 121.028473 53178.0 124.05146 3281.0 126.031281 20377.0 136.179367 2832.0 137.023041 12817.0 139.039413 23105.0 150.031937 3360.0 151.039001 34735.0 153.01828 388297.0 162.728821 2602.0 163.038757 12560.0 165.018387 32573.0 166.026154 4070.0 173.059418 4688.0 177.05423 15611.0 183.028015 5535.0 191.035751 2804.0 200.045868 6240.0 201.054367 37976.0 203.033447 19446.0 204.041641 3176.0 208.112213 5220.0 210.12056 3054.0 217.049637 38316.0 218.057053 32528.0 219.02829 5681.0 228.041428 65563.0 229.04953 128786.0 231.029236 24972.0 232.03595 4569.0 243.064987 6546.0 245.043884 51918.0 246.0522 100054.0 256.036926 15899.0 257.044464 119737.0 259.023224 3267.0 260.031738 26468.0 261.07605 16185.0 271.061188 20006.0 273.039001 116904.0 274.047058 280215.0 284.031494 35459.0 285.039215 163830.0 286.04599 5244.0 287.018738 4833.0 288.063507 13004.0 301.033661 6427.0 302.041931 771617.0 317.06543 2143231.0 491.567505 2997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119792 PEPMASS=631.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tamarixetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O INCHI=InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=FPLMIPQZHHQWHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119792 SCANS=17357 63.023739 4365.0 64.077011 2694.0 65.003128 3639.0 83.013634 5260.0 92.375122 3143.0 97.996109 2664.0 102.291634 2973.0 107.013992 19315.0 118.64817 3375.0 124.01696 3459.0 132.501511 3434.0 136.598923 3111.0 148.01709 6670.0 151.003784 35992.0 164.01149 11602.0 169.013947 4271.0 209.866638 11794.0 220.622849 3586.0 227.036331 3490.0 244.039642 3876.0 255.031387 4076.0 257.762177 3298.0 271.024933 7180.0 273.772186 3059.0 280.458557 2866.0 283.025238 10546.0 299.988403 3973.0 300.027649 155516.0 315.051361 207217.0 337.520782 2777.0 341.286743 3234.0 604.075928 3705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119793 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kaempferide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119793 SCANS=17358 55.831001 2205.0 63.02356 24117.0 65.002853 11031.0 66.070534 2469.0 71.491127 2535.0 79.456268 2116.0 82.386147 2810.0 83.013489 25085.0 92.364998 2215.0 107.013962 50330.0 108.022148 3197.0 132.02153 18028.0 136.015823 3502.0 138.746231 2331.0 149.995346 4358.0 151.003754 115478.0 163.003769 19455.0 164.011627 41362.0 169.01506 18523.0 184.950287 3948.0 200.047119 4734.0 210.437775 2986.0 214.898041 2301.0 227.035736 13014.0 228.042358 3575.0 240.042526 3318.0 255.029861 15769.0 283.024902 13497.0 284.032715 271454.0 299.056213 333957.0 319.308411 2778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119794 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Kaempferide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119794 SCANS=17359 51.69548 2583.0 53.039131 4550.0 65.03875 3588.0 66.046997 15267.0 67.018143 6111.0 68.997498 52370.0 69.033913 4662.0 78.046707 6504.0 79.05452 12872.0 81.033638 12407.0 82.041451 3132.0 91.054024 23679.0 92.025833 3432.0 92.352654 4208.0 104.255531 4605.0 105.033531 5329.0 106.041183 17207.0 107.049156 45977.0 108.020416 5018.0 108.056801 15320.0 109.028648 30826.0 111.007729 15125.0 119.049271 16236.0 121.064758 68104.0 124.015793 13509.0 125.05957 12591.0 126.031197 18293.0 132.020782 19844.0 133.064926 5610.0 133.656998 2994.0 134.035965 13461.0 135.044052 322318.0 136.175293 3402.0 137.023422 113888.0 137.035324 4263.0 139.038986 378259.0 144.056503 6516.0 145.065231 5027.0 147.043869 12554.0 149.059723 31183.0 150.03096 4280.0 150.979919 3880.0 152.010071 31601.0 153.01828 617278.0 156.05661 3803.0 157.065018 7333.0 160.015091 45597.0 160.051712 3482.0 161.059662 73269.0 165.01828 230335.0 168.055389 5260.0 170.020432 26502.0 171.029099 3719.0 171.079987 15378.0 174.06868 3134.0 175.075165 6364.0 178.025787 5105.0 179.033905 22343.0 183.028702 96757.0 184.051895 26932.0 185.060059 23238.0 187.038376 5972.0 188.046341 4779.0 189.053711 4639.0 197.060135 4575.0 199.075455 13843.0 201.054733 58472.0 202.027405 3574.0 202.062347 44269.0 203.035385 3517.0 203.069153 5249.0 211.987411 4960.0 212.046494 52801.0 213.054443 103343.0 214.062256 4004.0 216.041306 7609.0 217.04924 6224.0 217.085388 4761.0 219.028702 5069.0 227.07019 30565.0 229.049393 350440.0 230.057236 870042.0 232.035797 4687.0 240.041 14976.0 241.049484 60497.0 242.057816 31403.0 243.027832 14251.0 244.037048 4645.0 245.080429 69107.0 255.064072 22502.0 257.04425 161707.0 257.07547 5112.0 258.052124 1031366.0 268.035583 6916.0 269.044189 180064.0 270.051636 5880.0 271.023163 7826.0 272.067535 102301.0 283.061584 4202.0 285.039551 48114.0 286.046906 683654.0 299.719727 3423.0 301.070404 5319524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119795 PEPMASS=599.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kaempferide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3 INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119795 SCANS=17360 136.202087 2728.0 151.00386 5205.0 209.827362 3672.0 209.846329 4787.0 284.031342 23208.0 299.055847 34451.0 389.691254 2691.0 580.955017 3232.0 593.853516 2657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119796 PEPMASS=328.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1 INCHI=InChI=1S/C18H21N3O3/c1-2-23-15-3-4-17-16(12-15)14(11-18(22)24-17)13-21-9-7-20(6-5-19)8-10-21/h3-4,11-12H,2,6-10,13H2,1H3 INCHIAUX=DIBVDMNGVYXRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119796 SCANS=17361 50.29285 3069.0 54.839119 3217.0 55.042099 7628.0 56.04998 480355.0 57.057819 21502.0 58.06562 141704.0 68.049911 35220.0 69.045082 34346.0 70.065536 1209222.0 71.06076 6272.0 72.081146 224557.0 80.049873 24895.0 81.044884 18228.0 82.052818 227814.0 83.060623 307054.0 84.068314 6817.0 84.081039 16587.0 85.07621 25824.0 91.054314 80573.0 91.815559 3312.0 94.847847 3741.0 95.060493 22477.0 96.068298 72155.0 97.076118 4340655.0 98.083893 577327.0 98.984268 3382.0 99.091698 59140.0 103.054047 7088.0 104.284218 4169.0 105.070023 19208.0 105.993408 3867.0 107.049187 7307.0 109.028519 4248.0 109.075623 3839.0 110.071571 8369.0 110.083817 7109.0 111.091652 44798.0 112.099342 17332.0 115.929176 3489.0 119.049072 183543.0 121.06501 7317.0 123.07901 18533.0 124.087387 29645.0 125.070686 5746.0 125.095192 38842.0 131.049164 13330.0 133.064651 22767.0 135.04454 12836.0 145.06398 24465.0 147.043991 742581.0 147.08046 15475.0 148.051376 7031.0 149.059555 19196.0 159.080688 5437.0 161.059387 24106.0 161.096466 5123.0 163.075104 4928.0 172.075043 8110.0 174.053543 3788.0 175.0392 64614.0 175.075272 373618.0 176.047241 6983.0 184.076553 4658.0 186.031189 41736.0 186.052231 6225.0 186.091766 13513.0 187.061768 4590.0 188.070328 12205.0 189.055634 5907.0 189.09108 22983.0 190.086319 4767.0 191.070053 6714.0 201.07692 6144.0 202.086685 14541.0 203.070633 55361.0 204.078857 3603.0 204.101486 3819.0 212.07135 3709.0 214.085419 4208.0 215.477005 3458.0 216.064316 6027.0 216.101593 73837.0 217.086151 16017.0 218.1185 4140.0 228.065933 6980.0 229.072144 41296.0 230.081345 47280.0 230.117386 19794.0 242.081284 5796.0 244.096344 77479.0 244.122879 5424.0 246.111938 18902.0 254.826691 3887.0 256.096649 30379.0 257.092773 16177.0 258.11203 120616.0 270.112305 6026.0 272.117371 5746.0 273.159363 6240.0 273.579041 3283.0 286.130127 26235.0 301.154266 3767320.0 328.16507 1147724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119797 PEPMASS=350.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1 INCHI=InChI=1S/C18H21N3O3/c1-2-23-15-3-4-17-16(12-15)14(11-18(22)24-17)13-21-9-7-20(6-5-19)8-10-21/h3-4,11-12H,2,6-10,13H2,1H3 INCHIAUX=DIBVDMNGVYXRJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119797 SCANS=17362 56.049931 45330.0 58.065498 6129.0 58.233601 2899.0 58.394218 2803.0 68.062973 2631.0 70.065468 110431.0 72.081123 23737.0 79.980713 2701.0 82.052788 12211.0 83.060997 2440.0 85.075653 2932.0 96.068459 3409.0 97.07605 391306.0 98.083839 49271.0 118.660011 3160.0 120.065552 3332.0 147.044662 3265.0 156.460342 2502.0 175.075363 2942.0 191.935425 2924.0 195.462341 2636.0 216.100952 3678.0 226.05925 12383.0 227.067657 3003.0 244.096985 3114.0 256.095978 2833.0 258.112457 11741.0 301.153931 55265.0 303.862305 3556.0 323.135651 135036.0 341.145416 22022.0 350.146942 1350667.0 364.161865 3824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119798 PEPMASS=588.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-methyl-2-[3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbo nylamino)propanoylamino]pentanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C INCHI=InChI=1S/C32H43N3O6/c1-22(2)19-26(30(38)41-32(3,4)5)34-28(36)25(20-23-13-8-6-9-14-23)33-29(37)27-17-12-18-35(27)31(39)40-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,33,37)(H,34,36) INCHIAUX=YNHVJZWTLPPFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119798 SCANS=17363 63.022381 4204.0 65.038712 7437.0 66.747643 4093.0 72.613136 3238.0 86.096184 5784.0 91.05426 431404.0 92.047043 23763.0 92.385651 4200.0 104.293213 4745.0 108.527351 4365.0 120.080711 8420.0 130.400742 3084.0 131.046661 4257.0 136.036697 33746.0 142.062698 13393.0 152.741119 3952.0 160.111923 211434.0 164.031311 21802.0 175.036285 59773.0 188.067215 19364.0 188.331421 4234.0 198.052185 13713.0 198.492432 3994.0 226.083801 6014.0 228.097748 8026.0 261.737885 3729.0 271.104462 5732.0 272.088684 933487.0 283.103821 8083.0 373.151642 46615.0 375.168365 7084.0 401.145538 6811.0 418.172913 5589.0 419.156525 356904.0 532.240845 4022842.0 588.30304 775424.0 612.960266 4094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119799 PEPMASS=566.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-methyl-2-[3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbo nylamino)propanoylamino]pentanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C INCHI=InChI=1S/C32H43N3O6/c1-22(2)19-26(30(38)41-32(3,4)5)34-28(36)25(20-23-13-8-6-9-14-23)33-29(37)27-17-12-18-35(27)31(39)40-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,33,37)(H,34,36) INCHIAUX=YNHVJZWTLPPFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119799 SCANS=17364 50.471279 2919.0 65.038803 30697.0 70.065437 281759.0 70.572952 2991.0 82.407921 2770.0 86.096626 29136.0 91.054291 1250627.0 104.295013 3528.0 104.523956 3304.0 112.128899 2657.0 114.055222 3501.0 118.971573 2946.0 118.990929 2598.0 120.080521 59776.0 120.0896 3886.0 125.988373 3284.0 132.080841 3377.0 132.101959 6582.0 136.216293 3318.0 136.228149 2886.0 157.983139 3226.0 160.111832 187179.0 193.100464 5942.0 204.100159 8444.0 210.127487 51627.0 217.133102 34145.0 222.14888 21521.0 232.096542 61449.0 245.127884 67341.0 245.15419 3830.0 254.861542 3199.0 261.12381 3289.0 289.11731 6319.0 307.180084 18558.0 351.169678 119418.0 369.216858 31001.0 379.164459 112199.0 385.355927 3391.0 466.268768 85512.0 520.172546 14376.0 522.183044 4171.0 566.179871 15491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119800 PEPMASS=610.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-methyl-2-[3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbo nylamino)propanoylamino]pentanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C INCHI=InChI=1S/C32H43N3O6/c1-22(2)19-26(30(38)41-32(3,4)5)34-28(36)25(20-23-13-8-6-9-14-23)33-29(37)27-17-12-18-35(27)31(39)40-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,33,37)(H,34,36) INCHIAUX=YNHVJZWTLPPFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119800 SCANS=17365 61.19492 2625.0 64.924889 2516.0 73.966797 3327.0 82.923569 2632.0 92.393204 4219.0 104.306137 3164.0 118.670853 3495.0 139.051376 812943.0 143.612015 3092.0 162.531998 3336.0 208.410309 17351.0 372.347595 2997.0 384.193665 2919.0 456.250336 75026.0 456.315826 5535.0 581.354431 3410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119801 PEPMASS=600.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=tert-butyl 4-methyl-2-[3-phenyl-2-({1-[benzyloxycarbonyl]pyrrolidin-2-yl}carbo nylamino)propanoylamino]pentanoate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C INCHI=InChI=1S/C32H43N3O6/c1-22(2)19-26(30(38)41-32(3,4)5)34-28(36)25(20-23-13-8-6-9-14-23)33-29(37)27-17-12-18-35(27)31(39)40-21-24-15-10-7-11-16-24/h6-11,13-16,22,25-27H,12,17-21H2,1-5H3,(H,33,37)(H,34,36) INCHIAUX=YNHVJZWTLPPFOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119801 SCANS=17366 73.973038 2941.0 81.720551 2685.0 92.402641 3089.0 92.480682 2831.0 118.686523 3440.0 128.887314 2416.0 135.595169 2784.0 139.051163 16654.0 146.430145 2871.0 208.12854 9594.0 250.720947 2610.0 358.199066 2795.0 441.840973 2584.0 455.98114 2679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119802 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Geraldol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3 INCHIAUX=WRFQRUBJBPLPAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119802 SCANS=17367 56.966591 3203.0 65.002937 5088.0 91.018707 860332.0 92.390198 3791.0 93.034142 8069.0 95.013687 36986.0 105.814148 3576.0 107.013901 25582.0 108.021591 176803.0 108.029747 7435.0 111.008667 14975.0 119.013741 82196.0 123.008743 72967.0 124.016319 29872.0 135.008804 1718898.0 136.016632 59149.0 147.008759 183835.0 148.016586 1843923.0 149.0233 7928.0 153.019302 882397.0 156.05806 20735.0 158.037842 25595.0 160.016479 5599.0 161.024124 6557.0 163.003418 18802.0 167.050934 6435.0 170.03653 5222.0 171.045456 37791.0 172.05307 56431.0 173.024078 31134.0 174.032242 7543.0 175.00354 97169.0 176.011688 20872.0 180.006165 19601.0 182.037659 4200.0 183.044983 59212.0 184.053101 39653.0 185.02301 7006.0 186.031921 37116.0 187.040085 8361.0 188.048233 4946.0 193.014801 7897.0 195.044846 70118.0 199.039825 81562.0 200.047806 275305.0 201.0186 4261.0 204.041245 6839.0 210.031647 23054.0 211.039902 347627.0 212.047272 50853.0 213.019485 24536.0 223.040161 74953.0 226.027634 7918.0 227.034882 600952.0 228.042786 170823.0 238.027252 8826.0 239.034851 579775.0 240.04216 40120.0 255.0298 668056.0 256.037384 182630.0 266.022736 3793.0 267.029541 222870.0 283.024689 83380.0 284.032532 4835314.0 299.055908 7355654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119803 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Geraldol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3 INCHIAUX=WRFQRUBJBPLPAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119803 SCANS=17368 56.290371 21866.0 65.002899 40768.0 66.504066 23989.0 67.018349 24164.0 72.851196 23572.0 80.026367 49329.0 82.411102 30002.0 83.625214 26051.0 91.018677 6818644.0 93.034576 99085.0 95.013496 265476.0 107.013474 235111.0 108.013283 50486.0 108.02153 1413240.0 111.008293 47483.0 119.013519 675143.0 121.029266 28499.0 123.008583 552391.0 124.016533 253410.0 125.599876 28934.0 135.008514 15328350.0 136.01622 502131.0 139.528366 25725.0 147.008392 1260979.0 148.016266 13857287.0 149.023529 114965.0 153.018951 4598440.0 156.057587 119114.0 157.136002 24740.0 158.037018 135132.0 160.016785 38471.0 161.023819 52566.0 163.003128 128985.0 167.050735 31100.0 171.044846 287210.0 172.052551 454886.0 173.023499 209119.0 174.032562 94067.0 175.003204 713304.0 176.010681 116894.0 180.006027 169074.0 183.044449 518825.0 184.051941 289318.0 185.023499 61481.0 186.031235 189668.0 187.040024 96533.0 188.047195 44133.0 189.01947 45584.0 195.044922 498834.0 199.03949 519497.0 200.047348 2091373.0 204.04216 30682.0 210.031631 141914.0 210.136307 45577.0 211.039581 2495417.0 212.047012 408066.0 213.018372 112862.0 214.02713 37860.0 223.03949 503634.0 227.034576 4646981.0 228.042664 1279660.0 238.026489 136995.0 239.034515 4591504.0 240.042374 332633.0 255.02948 5009178.0 256.037262 1359691.0 266.020782 44306.0 267.029144 1888358.0 283.023926 587090.0 284.032288 36862404.0 299.055634 60210232.0 300.417511 37276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119804 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Geraldol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3 INCHIAUX=WRFQRUBJBPLPAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119804 SCANS=17369 50.897652 2662.0 56.583832 3152.0 65.038963 43159.0 66.047043 3270.0 68.997467 3917.0 69.033974 4272.0 76.88092 3304.0 78.954102 3432.0 92.025673 124381.0 93.033508 198737.0 94.041397 16398.0 105.033783 5510.0 110.036201 24329.0 120.020828 4538.0 121.028282 170376.0 122.036362 4341.0 123.043808 54353.0 128.061478 4068.0 129.069702 4279.0 133.028046 6765.0 135.043854 4093.0 137.023193 1305450.0 141.069595 5961.0 145.065659 4125.0 146.153946 3312.0 147.043259 4860.0 149.023392 56812.0 150.03067 27621.0 151.038757 58423.0 154.025406 5238.0 157.064453 36674.0 160.051056 3925.0 161.05896 5177.0 163.03894 20539.0 167.03299 4641.0 170.341492 2952.0 171.04306 4317.0 174.067337 23499.0 176.046432 13459.0 181.10054 3254.0 184.051849 28191.0 185.059418 119415.0 187.038574 97384.0 188.046402 15335.0 195.042542 3961.0 197.059708 7113.0 199.039154 4645.0 201.05423 144345.0 202.061844 112470.0 203.033813 54925.0 204.042374 4295.0 207.958176 17622.0 212.027847 3465.0 212.046219 175157.0 213.054199 413642.0 214.063065 4150.0 215.03331 37689.0 216.041153 22254.0 217.122665 3252.0 227.070251 12374.0 229.049042 259306.0 230.05687 459413.0 231.02861 19517.0 240.040497 29881.0 241.04895 295274.0 242.057114 4544.0 243.029129 14712.0 244.036118 88957.0 245.080429 20761.0 255.065598 13079.0 257.043854 234161.0 258.051727 629303.0 268.036774 69865.0 269.043854 439145.0 270.051361 7180.0 271.023376 25200.0 272.066925 16689.0 283.056519 4453.0 285.038971 62278.0 286.046478 1344832.0 301.069916 3998355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119805 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Geraldol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3 INCHIAUX=WRFQRUBJBPLPAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119805 SCANS=17370 51.935539 2957.0 52.31144 2843.0 60.557911 2778.0 65.038918 31311.0 69.149323 3378.0 81.03376 4244.0 92.025627 96823.0 93.03344 174055.0 94.040894 13691.0 95.013161 3454.0 105.033096 3756.0 105.675797 2833.0 110.03566 20900.0 120.020203 6538.0 121.028252 132126.0 123.043823 37861.0 129.069473 4516.0 135.043945 4270.0 137.023148 1030493.0 138.030457 3796.0 141.069534 4499.0 149.023254 39200.0 150.030975 16682.0 151.038391 37063.0 154.025116 4596.0 157.064545 30477.0 161.05838 3040.0 163.038452 14207.0 171.043213 5216.0 173.922974 3038.0 174.067291 14423.0 175.039627 4101.0 176.045776 4650.0 177.018143 5548.0 184.0513 21003.0 185.059296 83951.0 187.038437 77298.0 188.046326 6753.0 197.058228 5713.0 199.038269 3059.0 201.054321 110513.0 202.062088 70023.0 203.033585 42366.0 212.046204 130494.0 213.054138 290293.0 215.03418 27031.0 216.041183 17876.0 223.039352 3718.0 227.070084 12704.0 228.179001 3721.0 229.048981 191692.0 230.056915 348189.0 231.028809 13455.0 240.039459 22229.0 241.048889 206054.0 242.057587 4100.0 243.028229 3689.0 244.035889 60271.0 245.081299 7130.0 255.06424 4708.0 257.043671 193228.0 258.051636 485906.0 268.036163 50283.0 269.043671 314691.0 270.050873 6523.0 271.022339 15547.0 272.067261 5217.0 285.03894 49897.0 286.046356 981946.0 301.069824 2999807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119806 PEPMASS=345.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C18H15ClO5/c1-9-11-7-12(19)13(20)8-15(11)24-18(21)17(9)10-4-5-14(22-2)16(6-10)23-3/h4-8,20H,1-3H3 INCHIAUX=JTCIOJBYCMFIEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119806 SCANS=17371 54.963631 3947.0 63.013351 3958.0 65.002838 3238.0 65.591164 3023.0 82.40773 3348.0 92.389076 3227.0 159.977432 2872.0 166.050003 3366.0 166.99118 15351.0 168.985962 3860.0 184.040161 14379.0 195.045074 4320.0 207.044861 6292.0 209.060791 13123.0 212.03508 22648.0 214.014313 34741.0 215.024017 3932.0 221.061081 4319.0 223.040817 4528.0 227.025696 3851.0 231.993347 71205.0 235.041473 7161.0 237.03067 13702.0 237.056091 20139.0 243.021744 15752.0 245.000702 184503.0 246.010086 5375.0 246.980743 4621.0 247.016754 17915.0 251.034241 29475.0 258.009918 18497.0 259.016663 227704.0 265.05069 34214.0 271.017426 31237.0 271.988403 51526.0 272.025116 53715.0 272.997223 6184.0 273.030884 4415.0 279.029114 41983.0 280.982239 32304.0 285.032349 4327.0 287.011627 2114824.0 293.046722 12946.0 296.99646 12132.0 298.004242 6187.0 299.011932 40622.0 299.982941 102540.0 300.019745 39524.0 301.0271 564019.0 302.035248 6225.0 304.982605 18333.0 313.027557 64781.0 313.999969 12565.0 315.006622 1654782.0 317.092499 12335.0 324.988739 7425.0 327.006195 49838.0 329.022125 1291771.0 330.029938 312855.0 345.052887 3007893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119807 PEPMASS=347.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C18H15ClO5/c1-9-11-7-12(19)13(20)8-15(11)24-18(21)17(9)10-4-5-14(22-2)16(6-10)23-3/h4-8,20H,1-3H3 INCHIAUX=JTCIOJBYCMFIEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119807 SCANS=17372 55.017971 3054.0 55.08165 3077.0 65.038963 4558.0 67.595543 3861.0 68.997292 22045.0 75.044373 4298.0 79.054283 15397.0 79.226051 3393.0 85.028183 3500.0 89.038513 4302.0 91.054298 62169.0 95.049294 36738.0 103.054367 31714.0 103.829689 3845.0 104.277344 3143.0 105.070061 24181.0 107.049179 32654.0 108.056847 6301.0 109.064072 6655.0 115.053917 13947.0 117.033287 8484.0 117.069672 6750.0 119.049149 56461.0 120.05658 4821.0 121.064796 20020.0 122.036949 4400.0 123.043907 63609.0 124.051987 15852.0 125.015106 14997.0 129.010071 6813.0 130.040787 5249.0 131.048904 50959.0 132.056793 24959.0 133.027893 4542.0 133.064621 6820.0 135.044037 17921.0 135.080368 28572.0 136.051941 53783.0 137.059555 59720.0 138.06749 139424.0 141.010071 238993.0 145.064545 18064.0 147.043793 89894.0 148.051605 59441.0 151.039597 6309.0 151.075211 143087.0 152.06131 4367.0 153.010147 179287.0 153.069443 6177.0 155.026337 4251.0 155.084732 3906.0 157.005096 56160.0 159.044128 4172.0 160.051605 100859.0 161.059601 24973.0 162.067123 16715.0 163.075256 77678.0 165.009979 13797.0 165.054321 29465.0 165.069794 15340.0 167.085449 18845.0 167.997437 46541.0 169.005066 17045.0 169.064163 6274.0 170.984055 18789.0 171.020538 41923.0 175.075058 70877.0 176.082703 14405.0 177.068893 5230.0 178.078217 4354.0 181.004898 178289.0 181.06456 47007.0 182.012619 23610.0 182.072586 21526.0 183.080627 13986.0 191.069336 3708.0 193.064255 7416.0 194.072205 18869.0 195.020523 15548.0 195.080399 54324.0 196.088608 18045.0 197.000473 38893.0 197.060226 24764.0 198.066879 34042.0 199.075195 16280.0 200.082321 4871.0 205.064117 11181.0 206.072617 6982.0 207.079865 16641.0 208.052948 6378.0 208.086731 6032.0 209.000198 17084.0 209.059326 43880.0 210.007431 19341.0 210.066757 64215.0 211.016571 5293.0 211.074615 17903.0 212.082047 20849.0 213.090927 89782.0 215.025803 19262.0 217.041397 7319.0 218.010712 4599.0 221.059143 34400.0 222.068207 36546.0 223.015244 22353.0 223.075043 68094.0 224.082596 69022.0 225.054947 29693.0 225.091263 39716.0 226.061935 53335.0 227.069778 7501.0 227.106186 7216.0 228.033936 7926.0 229.040619 30288.0 231.020157 8068.0 233.036179 67180.0 234.009262 4306.0 234.066803 17666.0 235.075333 14333.0 236.082321 5011.0 237.054337 87535.0 237.091339 7499.0 238.062531 54438.0 239.069595 60176.0 240.077698 79050.0 241.040939 19382.0 241.085403 69072.0 243.020355 49692.0 244.027924 60788.0 245.035767 76608.0 246.008224 13085.0 247.016006 25185.0 247.051254 22921.0 250.063019 22921.0 251.069946 83482.0 252.077805 89152.0 253.0495 23017.0 253.085449 81001.0 254.057343 55756.0 254.089905 9495.0 255.019608 24417.0 255.068985 5391.0 255.100861 30449.0 256.027618 16415.0 256.1091 7050.0 257.035889 177299.0 258.012115 7065.0 258.043335 54746.0 259.016937 6927.0 259.051849 26194.0 260.022888 6200.0 260.059052 12608.0 261.030975 214575.0 265.049927 8072.0 268.028259 3982.0 268.072601 24409.0 269.035583 33459.0 269.080292 335179.0 271.015106 423437.0 272.023132 70726.0 272.054626 7053.0 273.030731 339466.0 274.039062 28461.0 275.011688 6116.0 275.046356 17295.0 276.054413 20061.0 279.064941 20249.0 280.072937 4137.0 283.095795 149935.0 284.025635 14120.0 284.103729 247371.0 285.030701 500708.0 286.038574 400446.0 287.010651 13167.0 287.045898 109731.0 288.02417 10649.0 288.054138 463702.0 289.025696 324684.0 291.076782 55082.0 299.009979 465927.0 300.017975 79514.0 301.02533 57282.0 301.997437 5235.0 303.041016 177188.0 303.079041 7677.0 304.04892 367129.0 313.025208 74226.0 314.033539 74714.0 315.040955 214670.0 316.014313 28449.0 316.049286 24696.0 316.987885 5820.0 317.020447 275686.0 319.072632 68241.0 331.036316 317409.0 332.043854 98130.0 347.067444 4971890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119808 PEPMASS=369.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1OC INCHI=InChI=1S/C18H15ClO5/c1-9-11-7-12(19)13(20)8-15(11)24-18(21)17(9)10-4-5-14(22-2)16(6-10)23-3/h4-8,20H,1-3H3 INCHIAUX=JTCIOJBYCMFIEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119808 SCANS=17373 52.357601 2358.0 55.899059 2121.0 64.144653 2506.0 64.477943 2262.0 64.949547 2110.0 66.736382 2677.0 69.937737 2582.0 80.798302 2340.0 92.678322 2661.0 95.763031 2397.0 157.953354 3800.0 167.860168 2285.0 171.170273 2519.0 190.931183 2551.0 266.419464 2490.0 334.892059 2500.0 369.049438 336989.0 387.061707 5655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119809 PEPMASS=330.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H12FN3O2S/c17-10-5-7-11(8-6-10)18-14(21)9-23-16-19-13-4-2-1-3-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=AXMPTEOOOUFDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119809 SCANS=17374 50.247139 2934.0 53.039082 13164.0 63.141918 2889.0 77.038971 6168.0 84.95945 4228.0 97.044884 27498.0 97.486282 2869.0 98.983963 4546.0 102.873199 3904.0 104.0494 46365.0 104.264877 3473.0 105.033684 24006.0 109.044838 43621.0 111.047836 5098.0 112.055771 21459.0 124.055603 207918.0 132.044296 3125350.0 145.039017 10533.0 147.055115 11154.0 150.05484 713498.0 152.050705 6304.0 162.00061 30503.0 191.027069 555045.0 193.042526 4302.0 219.021973 2550199.0 219.419296 3218.0 330.069519 98361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119810 PEPMASS=328.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H12FN3O2S/c17-10-5-7-11(8-6-10)18-14(21)9-23-16-19-13-4-2-1-3-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=AXMPTEOOOUFDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119810 SCANS=17375 57.975281 43746.0 61.98769 5539.0 85.076607 2506.0 92.385719 3047.0 104.298203 2513.0 118.663887 2463.0 119.186279 2342.0 130.956055 2943.0 135.036255 205163.0 145.040573 33236.0 153.03006 3111.0 161.035049 13169.0 176.004883 5960.0 177.012512 169187.0 179.661118 2833.0 189.012741 25855.0 190.038895 4258.0 191.028397 79456.0 191.945892 9153.0 210.154236 3537.0 210.172638 3493.0 217.007553 27970.0 243.988922 13795.0 254.07341 877828.0 263.9953 4600.0 328.056274 129508.0 389.27417 3206.0 390.44574 2839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119811 PEPMASS=352.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)Nc1ccc(F)cc1 INCHI=InChI=1S/C16H12FN3O2S/c17-10-5-7-11(8-6-10)18-14(21)9-23-16-19-13-4-2-1-3-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=AXMPTEOOOUFDEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119811 SCANS=17376 62.592209 2359.0 72.407082 2733.0 102.451813 2813.0 104.283272 2541.0 107.241501 2296.0 118.645378 3733.0 132.044586 3070.0 169.037079 2572.0 185.385178 2885.0 241.003983 51095.0 278.070038 2855.0 352.052002 2134824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119812 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Pachycarpine HI, (+)-Sparteine HI CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12?,13?,14-,15?/m1/s1 INCHIAUX=SLRCCWJSBJZJBV-MIGSVPMKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119812 SCANS=17377 50.568062 2746.0 52.309319 3201.0 52.363979 2761.0 53.939602 3603.0 58.155041 3813.0 58.960812 29972.0 59.781399 3140.0 61.011051 34797.0 66.370079 2794.0 70.065666 5902.0 73.932419 3080.0 76.151001 2805.0 78.793678 3309.0 79.021393 45572.0 82.374023 4408.0 84.081047 26051.0 88.593407 2951.0 96.081329 5263.0 98.096481 811878.0 99.986816 12204.0 117.997551 4457.0 118.621384 3930.0 124.111954 6163.0 134.096909 22145.0 150.127533 7570.0 152.143387 19284.0 156.973923 7021.0 158.991501 3728.0 164.143753 4724.0 174.985153 70358.0 181.915726 4288.0 190.159164 5918.0 211.929474 3602.0 216.977264 21504.0 233.201248 578768.0 234.95163 84552.0 234.988159 127964.0 235.216705 10727629.0 252.96312 6670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119813 PEPMASS=118.112 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Pachycarpine HI, (+)-Sparteine HI CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12?,13?,14-,15?/m1/s1 INCHIAUX=SLRCCWJSBJZJBV-MIGSVPMKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119813 SCANS=17378 56.049858 23339.0 56.96529 73394.0 57.07029 22666.0 58.065559 47584.0 59.07341 37438.0 59.93074 3998.0 61.01125 3475.0 62.049931 502863.0 62.55162 36750.0 62.99036 14859.0 63.998169 16970.0 67.05481 12824.0 67.552361 16005.0 67.666359 3017.0 67.993149 26412.0 68.049896 13504.0 68.982933 3866.0 69.057869 17331.0 69.070023 10938.0 69.487053 20742.0 70.065681 10878.0 70.42025 2669.0 74.096443 3261.0 74.975777 6848.0 76.933296 49009.0 76.998611 360049.0 77.073189 36307.0 78.492218 35417.0 79.021538 66349.0 79.05452 3827.0 80.049881 15880.0 82.065567 4515.0 83.085648 4208.0 84.080963 60268.0 86.003807 977009.0 87.497437 6270.0 88.506538 14072.0 88.575531 6923.0 90.080963 2984117.0 90.482674 29774.0 90.582817 287002.0 91.054733 2987.0 92.352173 3800.0 93.069817 4097.0 94.065247 17664.0 94.943787 18331.0 95.008949 214698.0 95.085503 42461.0 95.583214 100073.0 96.079712 4001.0 97.088799 37717.0 97.511543 36576.0 97.994637 7130.0 98.096458 19530.0 98.984383 5609.0 99.086113 75092.0 99.488281 398415.0 99.587334 4167.0 100.981712 11877.0 103.102669 3073.0 104.096382 5381.0 104.257683 3649.0 106.51754 4070.0 106.999962 88769.0 107.98954 15892.0 108.080772 67077.0 108.493507 1041226.0 109.495522 3072.0 109.598549 18697.0 110.09684 4735.0 110.594147 16599.0 110.996201 18695.0 116.005302 184664.0 117.498863 177178.0 117.779991 3495.0 117.959198 5908.0 118.086578 235750.0 118.112068 4309755.0 118.613831 588546.0 119.084801 4208.0 120.001541 50420.0 123.091637 212243.0 124.09494 7096.0 125.010612 12729.0 127.512871 6510.0 130.124557 3271.0 134.096603 11555.0 136.111984 12584.0 137.107361 249091.0 138.110672 12874.0 138.625259 33439.0 139.127502 3326.0 150.127686 72757.0 151.130905 3519.0 162.040009 2974.0 162.127914 12878.0 164.142838 23787.0 178.159821 39084.0 179.154099 100399.0 180.159134 3623.0 190.159027 35351.0 190.203094 4011.0 193.169876 399063.0 194.173462 41858.0 206.190796 11029.0 207.185349 15891.0 218.190582 60910.0 219.192459 5242.0 220.589203 3453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119814 PEPMASS=497.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1S,2S,19S,12R)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetrame thyl-5,7-dioxapentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosa-14,17-dien-16-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17?,19?,21?,22?,23-,24?/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-OYLLFREASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119814 SCANS=17379 82.097847 2493.0 92.305298 2644.0 104.940727 2845.0 107.049942 3541.0 119.050201 10963.0 121.065666 10986.0 123.045212 5097.0 130.04274 4278.0 131.050095 3066.0 133.065933 12291.0 143.049347 4030.0 159.04483 10375.0 163.143784 2818.0 171.045914 5771.0 187.040451 62537.0 199.040421 13559.0 201.055923 4336.0 212.075394 3269.0 237.09436 4415.0 260.082458 3566.0 263.108124 37719.0 275.107666 9484.0 279.139313 16099.0 280.087341 2726.0 283.116852 2742.0 293.11972 3392.0 307.135223 5132.0 319.098083 3444.0 339.103729 4261.0 340.111633 16016.0 353.145538 3118.0 355.135284 130224.0 373.146149 78901.0 375.141968 32206.0 393.152618 72168.0 395.150635 16416.0 411.182068 5872.0 413.17337 3050.0 415.015442 2799.0 431.187561 160399.0 451.194885 11626.0 497.200348 183047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119815 PEPMASS=453.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1S,2S,19S,12R)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetrame thyl-5,7-dioxapentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosa-14,17-dien-16-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17?,19?,21?,22?,23-,24?/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-OYLLFREASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119815 SCANS=17380 53.039101 25080.0 55.018372 36110.0 56.36203 2806.0 59.04961 98454.0 62.38221 3265.0 65.039062 3128.0 67.054527 13861.0 69.033798 27920.0 71.013138 3600.0 79.054451 38586.0 81.033768 14356.0 81.070183 23329.0 83.049477 5768.0 87.044258 7408.0 91.054367 94923.0 93.069908 70805.0 95.049393 27164.0 95.085564 20245.0 97.028419 20177.0 97.064789 4604.0 99.044594 4049.0 99.060211 14009.0 103.054047 21318.0 105.069771 91213.0 107.04911 17993.0 107.085571 21188.0 108.096779 3001.0 109.028091 3027.0 109.044838 12993.0 109.064774 31245.0 111.043907 13005.0 111.080223 4956.0 113.059517 3299.0 115.039307 12743.0 115.054176 33407.0 117.069809 49166.0 119.048668 4985.0 119.085548 22973.0 121.064743 743526.0 123.060127 7582.0 123.080513 5965.0 125.059753 14816.0 128.061707 26903.0 129.069901 35298.0 131.048965 4290.0 131.085632 27415.0 132.057281 3549.0 133.064804 52924.0 135.043839 7291.0 135.060379 15615.0 135.080185 62618.0 137.059357 17124.0 137.075867 36443.0 138.112076 3421.0 139.055359 31540.0 139.075211 7407.0 141.070084 27133.0 142.077606 4830.0 143.085403 29444.0 144.057236 7370.0 145.064697 84225.0 145.100983 7000.0 146.052582 3962.0 147.060379 5498.0 147.080307 65430.0 149.060425 7640.0 149.076218 19663.0 151.075516 11793.0 153.070648 17039.0 155.070114 13725.0 155.085403 21985.0 157.064957 16239.0 158.072449 30658.0 159.080185 97865.0 161.059372 17492.0 161.074326 4736.0 161.096283 6713.0 163.055466 12467.0 163.075516 11703.0 165.069763 44074.0 167.085693 18031.0 169.064224 34979.0 171.08017 97385.0 173.096268 20194.0 175.076065 6516.0 176.062881 3718.0 177.071091 19575.0 178.078232 16946.0 179.070084 4987.0 179.085938 33551.0 180.093246 16237.0 181.064758 23194.0 181.101517 16219.0 182.07283 24737.0 183.062866 5481.0 183.079544 28706.0 183.116531 4520.0 184.088303 4026.0 185.059601 44669.0 185.095856 25704.0 187.058365 3428.0 187.074921 23399.0 189.07103 19799.0 190.077698 17217.0 191.086365 30334.0 192.093033 12848.0 193.101273 38676.0 194.073029 5919.0 194.108536 4897.0 195.080826 37257.0 195.115784 27199.0 196.088226 41821.0 197.095474 59338.0 198.103729 6624.0 199.111389 5918.0 202.078323 7419.0 203.084793 27251.0 204.093918 14156.0 205.066269 25233.0 205.100525 30840.0 206.071854 4445.0 206.109192 7056.0 207.080032 13029.0 207.116089 11580.0 208.088211 67568.0 209.096146 51283.0 210.104324 20035.0 211.075745 12980.0 211.11145 62604.0 212.11969 21468.0 213.091995 8279.0 213.127335 13933.0 215.085312 23908.0 216.093262 19740.0 217.101105 17726.0 218.109314 16609.0 219.079315 23099.0 219.11702 17943.0 220.088333 24759.0 221.096054 53861.0 221.133362 5476.0 222.103531 56010.0 223.074097 4753.0 223.111496 105284.0 224.082397 3437.0 225.090591 12715.0 225.127945 17068.0 226.099472 7157.0 227.085403 7314.0 227.107285 5020.0 228.094208 13670.0 229.101532 18201.0 230.109467 20883.0 231.081665 25646.0 231.116226 23194.0 232.088455 22807.0 233.096085 41965.0 233.13179 18009.0 234.103165 32323.0 235.111465 89079.0 236.119934 6546.0 236.875443 4071.0 237.091232 13651.0 237.126999 44369.0 238.099869 14063.0 239.083694 4687.0 239.107559 35841.0 240.092056 4609.0 241.085144 4270.0 241.123352 27723.0 243.116241 19012.0 244.088989 3724.0 245.096619 27043.0 245.130981 3797.0 246.104095 52010.0 247.078781 5319.0 247.111633 39103.0 248.0896 3065.0 248.119354 27909.0 249.091583 14908.0 249.127548 51561.0 250.099411 4239.0 251.106766 49748.0 251.143387 32457.0 253.122864 103873.0 255.117966 10544.0 257.096436 5474.0 258.103973 45446.0 259.11142 36225.0 260.120911 14475.0 261.092346 15526.0 261.127411 74189.0 262.098358 17650.0 262.130829 4388.0 263.107086 28045.0 263.143158 33361.0 264.115204 16446.0 265.122467 15734.0 267.140167 4076.0 271.113708 4013.0 273.126953 47864.0 274.100616 13990.0 275.106934 16745.0 276.114807 21943.0 277.090912 5965.0 277.122314 57701.0 279.138519 60452.0 281.156769 6164.0 285.093048 4037.0 286.098602 7175.0 289.122894 16839.0 291.137482 76960.0 293.11734 5254.0 295.133514 24851.0 299.143005 12869.0 301.121704 26637.0 307.130707 23530.0 309.149109 44120.0 311.142853 6435.0 319.131409 85877.0 321.127136 4584.0 327.160309 6366.0 329.152679 12331.0 331.151001 3396.0 337.1427 152574.0 339.137787 29494.0 349.159363 6148.0 355.153625 87628.0 357.148193 41806.0 359.14386 22286.0 365.157349 5933.0 375.161438 24044.0 377.154694 5713.0 400.305359 3230.0 413.19516 98931.0 415.191345 39885.0 433.200439 30847.0 453.207947 21440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119816 PEPMASS=487.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1S,2S,19S,12R)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetrame thyl-5,7-dioxapentacyclo[10.8.0.0<2,9>.0<4,8>.0<13,18>]icosa-14,17-dien-16-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1 INCHI=InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17?,19?,21?,22?,23-,24?/m0/s1 INCHIAUX=FEBLZLNTKCEFIT-OYLLFREASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119816 SCANS=17381 60.500381 2456.0 63.954288 2455.0 78.076248 2426.0 86.52285 2250.0 92.388847 2685.0 98.296028 2390.0 101.719276 2963.0 102.726013 2376.0 109.96701 2586.0 118.672623 2736.0 208.2798 11901.0 269.092773 2565.0 361.12027 2779.0 380.731323 2674.0 487.170502 167857.0 510.868195 2919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119817 PEPMASS=272.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-indol-3-ylethyl)-N'-prop-2-enylethane-1,2-diamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H17N3O2/c1-2-8-16-14(19)15(20)17-9-7-11-10-18-13-6-4-3-5-12(11)13/h2-6,10,18H,1,7-9H2,(H,16,19)(H,17,20) INCHIAUX=LIDRLXKWMJTFDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119817 SCANS=17382 56.049881 6727.0 58.06546 13655.0 63.55579 2962.0 70.41552 2741.0 72.044724 6994.0 75.389557 3103.0 84.044342 33801.0 84.959396 3523.0 91.0541 37917.0 91.059647 3575.0 92.383476 3457.0 98.005058 3286.0 103.053947 151695.0 103.061607 5382.0 104.049263 4451.0 110.66423 3214.0 115.053978 125644.0 115.062431 6308.0 116.048714 6268.0 116.062424 3649.0 117.057404 32122.0 117.069557 774758.0 118.065117 40972.0 127.053688 14354.0 128.049179 27092.0 128.061676 18414.0 130.065002 54477.0 131.068558 8354.0 131.739319 3871.0 132.080383 98375.0 134.059906 6164.0 136.216309 4682.0 142.065048 28707.0 143.072678 493247.0 143.63472 5296.0 144.080444 12294131.0 145.064575 64813.0 146.059525 28228.0 155.05983 87725.0 156.080109 5496.0 158.060089 34269.0 169.075317 129771.0 170.059464 91031.0 171.092468 9891.0 184.111099 35744.0 187.086014 6102.0 195.079773 7005.0 197.071457 5418.0 213.088181 6554.0 215.080307 26249.0 225.088196 6368.0 236.11705 14984.0 243.112152 48409.0 254.12796 973521.0 255.111359 90454.0 272.138489 161863.0 272.172089 5437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119818 PEPMASS=294.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-indol-3-ylethyl)-N'-prop-2-enylethane-1,2-diamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H17N3O2/c1-2-8-16-14(19)15(20)17-9-7-11-10-18-13-6-4-3-5-12(11)13/h2-6,10,18H,1,7-9H2,(H,16,19)(H,17,20) INCHIAUX=LIDRLXKWMJTFDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119818 SCANS=17383 66.420471 2165.0 79.832863 2304.0 96.732872 2273.0 97.092033 2373.0 108.955994 2450.0 144.080368 85842.0 145.083633 2772.0 152.046738 3042.0 158.794571 2818.0 165.56221 2432.0 171.841583 2735.0 195.064926 25686.0 226.265594 2361.0 252.078674 4547.0 265.375549 2480.0 269.361206 2326.0 276.183838 2690.0 294.120209 1204768.0 316.102325 10031.0 334.111328 3470.0 471.545441 2572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119819 PEPMASS=159.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pimelic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119819 SCANS=17384 54.839432 151549.0 58.52129 146803.0 69.034187 1059349.0 73.570396 170542.0 73.963249 188889.0 81.034561 247251.0 81.222816 145562.0 83.05011 759869.0 84.091003 149318.0 89.061096 146761.0 90.734467 149805.0 93.034813 269512.0 95.050171 15685171.0 97.06588 51593668.0 105.758881 140686.0 115.076447 14802856.0 118.664833 149069.0 128.762375 149024.0 141.055893 1006549.0 159.066345 15159064.0 165.895386 159684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119820 PEPMASS=143.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pimelic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119820 SCANS=17385 62.24828 7459.0 62.3424 6999.0 63.641499 6436.0 65.38517 7751.0 66.845711 8391.0 69.070663 126800.0 73.065369 14323.0 74.695374 6947.0 75.801811 7336.0 76.476532 9171.0 79.054611 35809.0 81.034019 10865.0 97.064857 11229.0 120.023933 18176.0 143.071426 31265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119821 PEPMASS=183.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pimelic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCC(=O)O INCHI=InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) INCHIAUX=WLJVNTCWHIRURA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119821 SCANS=17386 56.94294 35917.0 66.746033 4228.0 72.937767 81428.0 73.204132 3093.0 74.000603 3088.0 88.932693 4741.0 90.948051 33805.0 96.126892 4009.0 96.938179 5325.0 99.044632 5286.0 99.949028 4728.0 109.064827 3425.0 113.963966 132925.0 119.876762 3218.0 130.96637 5394.0 131.974213 47645.0 132.958862 3036.0 137.095856 3507.0 141.958633 25282.0 148.977432 13268.0 155.975128 5914.0 157.974625 4047.0 159.96936 37290.0 165.043991 15861.0 165.090973 4260.0 177.956604 6515.0 183.063034 67993.0 183.101608 4375.0 225.885605 3429.0 293.24118 3791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119822 PEPMASS=379.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-6-[(phenylmethoxy)carbonylamino]hexanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CCCCN=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23) INCHIAUX=BDHUTRNYBGWPBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119822 SCANS=17387 55.970711 2712.0 64.880859 2341.0 68.05024 4222.0 78.656067 2854.0 82.232597 3179.0 82.423233 2986.0 83.04998 5256.0 89.555939 2475.0 92.403717 2801.0 93.034317 3676.0 96.045219 3733.0 98.060966 15162.0 107.05014 155071.0 110.060997 127266.0 111.045029 15718.0 121.029152 4543.0 125.07193 39266.0 146.960785 67387.0 148.230789 2419.0 151.039871 13926.0 153.066711 48250.0 154.050674 105055.0 174.955673 86773.0 197.056549 947674.0 242.943237 33184.0 243.738846 2700.0 305.113739 244756.0 348.401062 2649.0 378.985168 10140.0 379.18985 2747.0 512.492249 2801.0 533.112854 3131.0 767.206055 2713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119823 PEPMASS=403.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-6-[(phenylmethoxy)carbonylamino]hexanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CCCCN=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23) INCHIAUX=BDHUTRNYBGWPBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119823 SCANS=17388 52.266571 2924.0 73.552689 2976.0 82.404839 3407.0 91.054176 25299.0 106.063042 2713.0 149.418076 2558.0 175.035797 3715.0 178.601547 2728.0 189.558105 2596.0 242.115341 3533.0 258.109467 152961.0 286.104645 5413.0 303.130859 883265.0 347.120605 835152.0 351.344574 2830.0 403.18277 259795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119824 PEPMASS=759.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-6-[(phenylmethoxy)carbonylamino]hexanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CCCCN=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23) INCHIAUX=BDHUTRNYBGWPBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119824 SCANS=17389 65.807007 3744.0 66.759193 4408.0 68.05043 4341.0 75.586601 3723.0 76.770828 3589.0 83.050049 15993.0 93.03463 4885.0 96.045227 4177.0 98.061012 22175.0 107.050171 227065.0 110.061028 207398.0 111.045151 27586.0 112.176064 3701.0 116.175797 3931.0 118.687653 4064.0 121.029373 14374.0 125.062698 4326.0 125.072029 64810.0 151.039825 19396.0 153.066757 66610.0 154.05072 197725.0 197.05661 1437981.0 224.723755 3623.0 271.129425 7031.0 275.159424 3743.0 305.113983 1216383.0 379.187103 237014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119825 PEPMASS=381.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-6-[(phenylmethoxy)carbonylamino]hexanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CCCCN=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C19H28N2O6/c1-19(2,3)27-18(25)21-15(16(22)23)11-7-8-12-20-17(24)26-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H,20,24)(H,21,25)(H,22,23) INCHIAUX=BDHUTRNYBGWPBL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119825 SCANS=17390 57.664959 2138.0 65.038879 4881.0 82.065338 4117.0 84.080948 18046.0 87.850021 2388.0 91.054283 293989.0 92.393097 2465.0 101.232178 2444.0 104.29995 2331.0 112.829628 2217.0 128.070648 4003.0 130.086151 5074.0 159.968719 2798.0 220.132965 19137.0 237.159012 35844.0 281.148712 35892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119826 PEPMASS=370.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-fluorophenyl)methyl]-2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)cc2oc(=O)c(CC(O)=NCc3ccc(F)cc3)c(C)c12 INCHI=InChI=1S/C21H20FNO4/c1-12-8-17(26-3)20-13(2)16(21(25)27-18(20)9-12)10-19(24)23-11-14-4-6-15(22)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,24) INCHIAUX=ZQPYXGSAADTTIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119826 SCANS=17391 69.033897 4507.0 80.954903 3353.0 83.029114 4610.0 91.054314 37493.0 95.049026 15730.0 103.054001 7303.0 105.069893 122827.0 109.044823 376931.0 115.053749 30990.0 116.061699 4451.0 117.070221 11955.0 119.085648 4690.0 121.064507 13948.0 128.06189 106597.0 129.069672 36211.0 130.077866 31639.0 131.048386 4175.0 131.085464 47215.0 133.064499 6719.0 133.101303 65360.0 141.069885 45018.0 142.077728 20840.0 143.049194 17030.0 143.085373 37151.0 144.057098 12784.0 145.064896 18015.0 146.072479 48602.0 147.079895 7740.0 148.051682 5030.0 157.064575 18532.0 158.072586 182401.0 159.080353 424236.0 161.061035 3927.0 161.081314 6608.0 161.095932 133139.0 171.079056 4728.0 173.05899 5461.0 173.09581 49239.0 174.067368 156975.0 187.074051 24941.0 189.09079 268336.0 202.062149 79901.0 217.08577 5608469.0 245.080521 2074172.0 290.195892 3388.0 370.14032 22529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119827 PEPMASS=392.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-fluorophenyl)methyl]-2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)cc2oc(=O)c(CC(O)=NCc3ccc(F)cc3)c(C)c12 INCHI=InChI=1S/C21H20FNO4/c1-12-8-17(26-3)20-13(2)16(21(25)27-18(20)9-12)10-19(24)23-11-14-4-6-15(22)7-5-14/h4-9H,10-11H2,1-3H3,(H,23,24) INCHIAUX=ZQPYXGSAADTTIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119827 SCANS=17392 54.612701 2649.0 57.973389 3013.0 66.748039 3007.0 74.250847 2545.0 82.403641 2772.0 98.084534 2407.0 115.054657 6724.0 116.057854 4328.0 129.069519 6159.0 130.073563 11189.0 157.064728 14506.0 157.981827 3905.0 158.067993 26043.0 159.070801 11157.0 160.073929 5311.0 160.094986 3840.0 185.059128 23488.0 186.062943 45094.0 186.079712 4595.0 187.065475 38651.0 188.068451 21347.0 209.191254 6452.0 220.504288 3444.0 248.694199 3146.0 346.156982 3167.0 392.126495 3416717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119828 PEPMASS=250.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-(phenylcarbonylamino)pentanedioic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=LPJXPACOXRZCCP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119828 SCANS=17393 51.422001 2536.0 59.013401 75595.0 82.029602 5515.0 84.045341 4238.0 85.029533 22127.0 91.999352 2368.0 92.400017 3748.0 93.034561 28507.0 102.567017 2642.0 108.021744 4631.0 119.050377 14888.0 120.045677 496679.0 121.029701 804177.0 128.035599 58153.0 133.066223 21303.0 136.24115 3533.0 142.06665 4268.0 144.082352 2829.0 146.061096 16815.0 160.040741 20163.0 160.076782 83241.0 162.092621 292856.0 170.061188 29311.0 170.47168 2721.0 176.626923 2713.0 177.558243 2537.0 188.071869 58041.0 206.082489 438218.0 210.256195 3001.0 232.061737 182096.0 250.072372 1527525.0 250.336533 2637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119829 PEPMASS=252.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-(phenylcarbonylamino)pentanedioic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=LPJXPACOXRZCCP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119829 SCANS=17394 50.015751 3257.0 51.023479 17716.0 53.039082 172490.0 55.018219 4281.0 56.049999 13891.0 61.205978 2468.0 66.748077 3198.0 68.45182 3187.0 77.038567 18158.0 81.033836 18516.0 84.04464 389821.0 95.049263 82404.0 98.712509 2521.0 99.024513 2999.0 102.054947 87471.0 105.033508 3316816.0 130.049835 214412.0 206.08078 55892.0 234.07605 50779.0 252.0867 85900.0 252.116501 3524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119830 PEPMASS=274.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-(phenylcarbonylamino)pentanedioic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=LPJXPACOXRZCCP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119830 SCANS=17395 61.806179 2027.0 84.959747 2629.0 91.368843 2258.0 105.033203 9137.0 124.037064 14749.0 137.160614 2491.0 138.358017 2769.0 181.088181 3158.0 196.112335 5526.0 206.887131 2957.0 224.898239 3490.0 250.876389 5011.0 256.057648 26737.0 262.59436 2302.0 274.068268 1689942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119831 PEPMASS=501.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-(phenylcarbonylamino)pentanedioic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO5/c14-10(15)7-6-9(12(17)18)13-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=LPJXPACOXRZCCP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119831 SCANS=17396 56.022541 2509.0 56.062939 2250.0 60.255169 2429.0 66.756447 2984.0 82.417137 2533.0 93.03392 2483.0 118.267014 2508.0 120.045532 9844.0 121.029503 10582.0 162.092331 4273.0 194.905914 2376.0 209.703323 4597.0 209.723221 4664.0 250.072128 43374.0 250.098145 2970.0 447.754791 2822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119832 PEPMASS=582.415 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-(morpholin-4-ylcarbonyl)-12-oxopentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)N5CCOCC5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C36H55NO5/c1-23(38)42-28-10-11-34(6)27(31(28,2)3)9-12-36(8)29(34)26(39)21-24-25-22-33(5,30(40)37-17-19-41-20-18-37)14-13-32(25,4)15-16-35(24,36)7/h21,25,27-29H,9-20,22H2,1-8H3 INCHIAUX=LDLFCQGXYDOEPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119832 SCANS=17397 55.018391 41992.0 55.054699 646564.0 57.033939 42137.0 57.070332 257303.0 59.049549 30387.0 60.04475 35418.0 65.039047 128327.0 67.054611 1572150.0 69.033836 258738.0 69.070267 1158739.0 70.029114 1614823.0 70.065498 103914.0 71.049347 47077.0 71.085739 30939.0 79.054497 1137471.0 81.070129 5279527.0 83.049347 1578826.0 83.085709 896148.0 85.064842 35705.0 86.060204 152870.0 88.075829 1497970.0 91.054298 1157891.0 91.06073 23517.0 93.069946 2990695.0 95.049263 468145.0 95.085587 7261599.0 97.064796 604982.0 97.101189 457133.0 103.054169 57169.0 105.069847 4188460.0 107.048843 194758.0 107.085457 5048817.0 109.064651 482969.0 109.101128 2946907.0 111.080597 302676.0 111.116852 47675.0 114.054916 2984382.0 115.054207 47821.0 116.061798 32515.0 116.070778 34063.0 117.069809 262389.0 119.085487 8641082.0 121.064827 548903.0 121.101097 4628879.0 123.080193 563638.0 123.116737 1207975.0 125.09597 143600.0 128.062653 34239.0 129.069534 131548.0 130.077255 36212.0 131.085388 900090.0 133.064682 144247.0 133.101089 5794791.0 134.108566 27052.0 135.080276 1201347.0 135.116699 3197259.0 136.221954 23537.0 137.096039 353248.0 137.13208 334782.0 139.111877 226247.0 139.16243 22373.0 141.070007 26057.0 142.077881 120805.0 143.085251 491692.0 144.093033 99298.0 145.101044 1453924.0 146.109009 159434.0 147.080475 365123.0 147.116638 3725383.0 149.095978 1997389.0 149.132416 631569.0 151.111816 106434.0 153.127274 97194.0 155.085556 107948.0 156.093048 109070.0 157.101059 1155867.0 158.109085 159637.0 159.080246 257588.0 159.116684 1524847.0 160.124451 138949.0 161.096054 1031821.0 161.132233 1992048.0 163.111526 481833.0 163.147995 269820.0 169.101562 244690.0 170.108826 91139.0 171.116669 823700.0 172.123917 39822.0 173.096252 365484.0 173.132324 2150938.0 174.103485 31921.0 174.140564 136115.0 175.111771 892021.0 175.147934 3594953.0 177.127136 156887.0 177.163452 999845.0 182.108643 45746.0 183.116684 342523.0 184.124512 118967.0 185.132202 375786.0 187.111664 251512.0 187.147873 848482.0 189.127365 507954.0 189.163528 10077880.0 191.1427 188436.0 191.179153 444228.0 195.117523 90981.0 196.127823 32605.0 197.13237 496969.0 198.140045 106941.0 199.115601 33652.0 199.147888 1170614.0 200.11937 29949.0 201.128113 303136.0 201.163254 513227.0 203.142914 194803.0 203.179398 46470.0 207.174194 109892.0 209.133545 85070.0 210.148346 124080.0 211.148392 323603.0 212.156891 31104.0 213.127686 45438.0 213.163544 434946.0 215.143051 736141.0 215.178452 285553.0 217.158279 1781097.0 219.1745 45736.0 222.145416 35938.0 223.147858 98562.0 225.164368 226250.0 227.142395 45273.0 227.179504 277549.0 228.151566 30780.0 229.158554 301258.0 229.195404 154087.0 229.285324 27345.0 231.174469 348746.0 233.190384 25572.0 235.169113 167773.0 236.163986 42490.0 237.162842 105508.0 238.177307 93746.0 239.178757 206877.0 241.157974 31838.0 241.194382 147351.0 243.173264 128839.0 243.210068 289878.0 245.189636 246743.0 249.160904 28580.0 249.186157 104370.0 250.179535 38219.0 251.179352 54497.0 253.194321 463046.0 255.174606 40062.0 255.211044 131682.0 256.18103 27753.0 257.188995 243453.0 259.205048 30866.0 263.164612 29479.0 265.194214 88116.0 267.210388 204432.0 269.189056 51258.0 269.225372 41445.0 271.205109 1148223.0 273.219513 28826.0 277.179138 890991.0 279.211456 27331.0 283.206329 94049.0 285.221161 112476.0 293.226898 43460.0 304.226501 1840510.0 305.226105 27292.0 306.241852 226903.0 319.240631 27662.0 322.238892 185597.0 332.220398 43121.0 333.25766 35996.0 389.318237 112905.0 407.330383 387628.0 449.341034 146928.0 467.351196 12549795.0 495.343719 50677.0 522.391724 151912.0 578.790527 28372.0 582.41449 34668848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119833 PEPMASS=604.397 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-(morpholin-4-ylcarbonyl)-12-oxopentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)N5CCOCC5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C36H55NO5/c1-23(38)42-28-10-11-34(6)27(31(28,2)3)9-12-36(8)29(34)26(39)21-24-25-22-33(5,30(40)37-17-19-41-20-18-37)14-13-32(25,4)15-16-35(24,36)7/h21,25,27-29H,9-20,22H2,1-8H3 INCHIAUX=LDLFCQGXYDOEPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119833 SCANS=17398 52.721409 2966.0 55.054619 8656.0 57.070351 3980.0 67.054527 14878.0 67.79184 3733.0 69.070312 26393.0 70.029007 19581.0 79.054581 6448.0 81.070107 43130.0 83.010536 7197.0 83.085693 5188.0 84.155991 3271.0 88.075706 7998.0 91.054031 8099.0 93.07 47293.0 95.049316 4396.0 95.085587 98378.0 105.069923 34375.0 107.048393 3928.0 107.085457 82633.0 109.064423 4443.0 109.101143 34665.0 111.117111 5574.0 114.055008 30161.0 119.048622 3965.0 119.085571 63140.0 121.064461 19936.0 121.100967 54180.0 123.080063 6421.0 123.116417 19666.0 131.085052 6309.0 131.949265 3280.0 133.06424 4145.0 133.100861 41540.0 135.079681 7589.0 135.116745 31363.0 137.131943 5314.0 143.085495 5196.0 145.100845 19223.0 147.080399 4661.0 147.117249 29068.0 149.095642 5297.0 149.13266 28660.0 157.101349 5711.0 159.11647 23283.0 161.096222 7806.0 161.132629 8843.0 163.147217 4677.0 171.117035 15767.0 173.095734 4332.0 173.132538 19991.0 175.112076 5307.0 175.147964 31408.0 177.164871 3654.0 183.116608 5207.0 185.132767 4659.0 187.147964 5527.0 189.128723 4340.0 189.163315 54234.0 191.179413 6441.0 197.131821 5366.0 199.148102 16974.0 201.163254 12472.0 213.16391 4012.0 214.297897 3905.0 217.158722 33446.0 219.174774 4788.0 243.173538 5044.0 285.221436 6925.0 300.254669 4736.0 389.321503 7346.0 407.330322 27398.0 511.971619 4909.0 544.37561 194406.0 604.39679 5277531.0 622.411255 26584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119834 PEPMASS=442.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[4-(4-chlorophenoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24ClNO5/c1-28-22-14-16(15-23(29-2)24(22)30-3)21(27)12-13-26-18-6-10-20(11-7-18)31-19-8-4-17(25)5-9-19/h4-11,14-15,26H,12-13H2,1-3H3 INCHIAUX=WDCBUZQBEHTVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119834 SCANS=17399 51.023411 3645.0 51.14637 3549.0 53.0392 25509.0 65.039047 68837.0 78.046783 17756.0 82.398178 3667.0 92.049583 37561.0 93.033661 28131.0 95.049347 5158.0 98.999634 69880.0 104.049431 348688.0 105.057297 710866.0 111.000397 4669.0 111.044029 42938.0 112.007599 6537.0 116.897614 3572.0 120.044373 17072.0 121.052307 8158.0 125.015198 5636.0 126.994377 114707.0 137.04715 221579.0 139.039474 4296.0 139.053345 5256.0 141.069763 42586.0 152.048645 5627.0 152.061691 36674.0 154.062241 143147.0 167.071136 4162.0 168.021164 4897.0 168.057175 57071.0 168.08049 7308.0 169.067337 30173.0 169.085968 72316.0 170.072372 70293.0 175.030731 29354.0 176.037796 26285.0 195.065536 34189.0 196.075119 34911.0 197.082932 27582.0 204.033508 143898.0 204.055496 4777.0 205.039978 3520.0 208.662979 3423.0 210.087646 4132.0 211.096191 157843.0 212.395477 5498.0 215.026657 4775.0 230.036362 7956.0 231.137329 13212.0 232.05217 7781961.0 232.973755 8112.0 242.932938 4076.0 442.134338 23204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119835 PEPMASS=441.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[4-(4-chlorophenoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24ClNO5/c1-28-22-14-16(15-23(29-2)24(22)30-3)21(27)12-13-26-18-6-10-20(11-7-18)31-19-8-4-17(25)5-9-19/h4-11,14-15,26H,12-13H2,1-3H3 INCHIAUX=WDCBUZQBEHTVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119835 SCANS=17400 65.039047 3760.0 79.05452 2983.0 81.033493 2629.0 92.374023 3494.0 93.033348 4336.0 104.049232 4409.0 104.284973 3136.0 105.056969 9966.0 107.049057 2840.0 108.044594 3728.0 111.044197 4681.0 117.056969 5121.0 118.647781 2484.0 124.051804 2878.0 125.0597 4783.0 126.973732 2571.0 135.044205 5023.0 138.067841 3884.0 138.808014 2493.0 139.07489 5268.0 145.983963 2732.0 149.059952 23790.0 151.075516 5397.0 152.046722 10263.0 153.054779 39568.0 167.070206 37215.0 168.078049 9249.0 169.086594 6106.0 182.093887 3416.0 183.95343 3059.0 195.065216 189224.0 196.069473 29175.0 210.088531 146611.0 219.044571 31982.0 230.036667 3643.0 231.044174 10560.0 232.05217 178541.0 245.059647 9449.0 248.641876 3074.0 263.984833 2328.0 376.07489 2807.0 441.13269 238407.0 529.70636 2816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119836 PEPMASS=486.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[4-(4-chlorophenoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24ClNO5/c1-28-22-14-16(15-23(29-2)24(22)30-3)21(27)12-13-26-18-6-10-20(11-7-18)31-19-8-4-17(25)5-9-19/h4-11,14-15,26H,12-13H2,1-3H3 INCHIAUX=WDCBUZQBEHTVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119836 SCANS=17401 51.92231 2567.0 72.624779 2581.0 85.601372 3361.0 92.385094 2532.0 92.391869 2939.0 102.898659 2390.0 110.239937 2846.0 146.961639 4965.0 158.203537 2909.0 210.782288 4823.0 218.03833 2883.0 255.264633 2548.0 367.87262 2970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119837 PEPMASS=476.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[4-(4-chlorophenoxy)phenyl]amino}-1-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CCNc2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24ClNO5/c1-28-22-14-16(15-23(29-2)24(22)30-3)21(27)12-13-26-18-6-10-20(11-7-18)31-19-8-4-17(25)5-9-19/h4-11,14-15,26H,12-13H2,1-3H3 INCHIAUX=WDCBUZQBEHTVMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119837 SCANS=17402 56.347111 2100.0 61.193562 2492.0 62.59985 2236.0 66.752449 2643.0 78.065628 2152.0 79.437897 2221.0 82.410896 3852.0 86.791817 2165.0 104.301643 2871.0 220.668243 3296.0 326.056091 2606.0 455.977356 4315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119838 PEPMASS=285.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-4,7-dimethylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-8-14-11(2)16(17(19)20-15(14)9-10)12-4-6-13(18)7-5-12/h3-9H,1-2H3 INCHIAUX=BEXWVDUZDJNLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119838 SCANS=17403 53.74651 2489.0 80.948021 3251.0 83.549522 3295.0 91.054398 19186.0 92.062233 16698.0 102.046204 18135.0 105.070343 22993.0 115.054161 28832.0 117.069923 89568.0 121.06469 13953.0 125.01532 46022.0 128.061951 5715.0 129.069931 14077.0 130.041733 29521.0 131.049301 6096.0 136.226852 2668.0 136.957672 3397.0 137.01535 175767.0 138.994202 13471.0 145.06485 59628.0 149.015289 67915.0 151.030884 5215.0 154.468445 2550.0 160.79985 2656.0 165.010193 15666.0 165.070068 4956.0 166.078476 4251.0 178.041214 3904.0 178.077515 69886.0 179.085571 169959.0 189.069824 5947.0 190.077774 9831.0 191.085556 109131.0 191.104996 3761.0 193.101059 110846.0 194.108994 199476.0 200.493698 2547.0 201.04744 11747.0 202.077408 3558.0 203.085205 15920.0 204.093613 20850.0 205.1008 37659.0 206.073639 4479.0 206.108673 82491.0 207.080383 92002.0 214.054596 13256.0 221.096008 139308.0 222.103851 671557.0 226.054153 38101.0 229.077988 115974.0 229.100723 3093.0 239.061859 10535.0 240.231918 3660.0 241.04068 6037.0 242.049179 123601.0 249.091217 45439.0 257.072113 13023.0 285.067444 1627507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119839 PEPMASS=307.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chlorophenyl)-4,7-dimethylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1 INCHI=InChI=1S/C17H13ClO2/c1-10-3-8-14-11(2)16(17(19)20-15(14)9-10)12-4-6-13(18)7-5-12/h3-9H,1-2H3 INCHIAUX=BEXWVDUZDJNLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119839 SCANS=17404 90.976807 2956.0 99.370598 2012.0 129.325378 2480.0 157.973068 3042.0 212.461319 2839.0 218.054352 2341.0 220.644211 2638.0 227.350769 2461.0 307.04892 209799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119840 PEPMASS=416.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-car boxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c(F)cccc1Cl INCHI=InChI=1S/C21H15ClFNO5/c1-2-27-20(25)17-15(14-11(22)7-5-8-12(14)23)16-18(29-19(17)24)10-6-3-4-9-13(10)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=BMWPVVXCNDZFQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119840 SCANS=17405 53.038792 3426.0 65.220367 3168.0 68.013428 62770.0 68.997421 33529.0 75.070961 2883.0 86.02375 154123.0 89.038353 21745.0 95.049171 5161.0 114.054573 33719.0 117.033203 15447.0 119.085274 4904.0 120.007797 12194.0 120.088341 3578.0 121.028313 172891.0 127.743591 3100.0 128.049576 21587.0 128.203262 2673.0 130.461426 2849.0 140.049255 76173.0 145.219803 2853.0 152.049057 26010.0 156.044144 7348.0 156.984787 360269.0 162.009644 3493.0 163.038742 60979.0 168.044174 88506.0 174.995316 3213.0 180.000549 4303.0 182.01593 21174.0 183.060211 6524.0 184.0392 35099.0 191.033447 12661.0 198.011475 5526.0 207.029419 10432.0 207.995407 18799.0 209.023911 23270.0 212.033829 187933.0 214.049484 53919.0 239.049088 21917.0 240.028641 1191522.0 258.039032 112527.0 267.044586 1373913.0 268.052795 14479.0 281.054932 28637.0 283.014587 4646.0 286.070374 779713.0 291.042755 3880.0 303.021301 69882.0 314.04422 4420.0 334.049072 6657.0 350.019043 23805.0 370.026642 474031.0 416.068481 384471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119841 PEPMASS=438.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-car boxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c(F)cccc1Cl INCHI=InChI=1S/C21H15ClFNO5/c1-2-27-20(25)17-15(14-11(22)7-5-8-12(14)23)16-18(29-19(17)24)10-6-3-4-9-13(10)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=BMWPVVXCNDZFQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119841 SCANS=17406 50.866261 2289.0 59.416271 2574.0 63.201809 2427.0 75.124077 2438.0 82.389053 3557.0 108.757118 2653.0 118.638939 3353.0 136.194412 3215.0 210.008896 2702.0 212.625229 3063.0 256.190063 2673.0 257.230255 2861.0 266.256622 2798.0 283.016022 3439.0 392.00882 429729.0 410.020081 4932.0 433.035065 44887.0 438.050598 440085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119842 PEPMASS=414.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-car boxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c(F)cccc1Cl INCHI=InChI=1S/C21H15ClFNO5/c1-2-27-20(25)17-15(14-11(22)7-5-8-12(14)23)16-18(29-19(17)24)10-6-3-4-9-13(10)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=BMWPVVXCNDZFQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119842 SCANS=17407 55.441879 2656.0 58.175659 2331.0 65.998154 1222651.0 66.746658 2770.0 69.587158 2579.0 69.66378 3030.0 82.405273 3011.0 82.410957 2537.0 84.009041 3867.0 87.925163 5728.0 92.38604 3072.0 112.04052 914170.0 117.034653 70475.0 119.404266 2842.0 150.489258 2640.0 161.024597 234414.0 207.876923 6560.0 207.898315 5730.0 209.92749 12104.0 210.02005 12844.0 212.599075 2948.0 330.040741 11823.0 394.048798 75735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119843 PEPMASS=422.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C19H20BrNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=QGTAUUCNYSAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119843 SCANS=17408 63.565601 3296.0 70.662697 2988.0 72.985207 3095.0 86.232857 3081.0 90.399437 3012.0 91.054176 4099.0 92.378326 3738.0 115.053619 3810.0 117.056938 14160.0 118.064667 3523.0 130.06514 4005.0 132.080826 16274.0 159.06813 4271.0 160.075562 1140966.0 161.084747 19780.0 162.090622 5874.0 164.070236 4105.0 188.070389 2246303.0 190.086136 25325.0 192.064758 15155.0 193.073898 6003.0 206.079346 5470.0 219.254517 6199.0 220.096573 8748885.0 220.944 7573.0 235.752396 4140.0 267.088562 5149.0 268.096222 7836.0 294.112762 6647.0 295.085327 6118.0 296.091064 25299.0 346.006226 7404.0 358.005463 7090.0 374.00174 4773.0 375.010406 7895.0 390.032623 34871.0 422.041626 14534.0 519.010681 4697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119844 PEPMASS=420.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C19H20BrNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=QGTAUUCNYSAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119844 SCANS=17409 72.677658 2953.0 78.918694 4166592.0 126.880798 3166.0 130.066635 13700.0 142.06636 6402.0 144.045212 11586.0 146.061188 22832.0 148.040314 33216.0 148.076736 26452.0 149.047821 6096.0 158.060974 104439.0 160.076553 30447.0 162.056198 35139.0 164.071777 5970.0 174.056198 21521.0 185.932083 1348781.0 186.056274 13161.0 188.035309 4148.0 190.086929 3926.0 191.057968 6516.0 200.955505 363704.0 203.058716 53751.0 207.887756 18173.0 216.066254 4902.0 218.082062 422938.0 223.04834 15163.0 235.04837 41427.0 236.071899 3912.0 238.051315 5163.0 264.068176 3894.0 265.07489 15987.0 266.08255 5359.0 287.880249 3389.0 293.06958 13194.0 357.972076 21321.0 372.996887 4741.0 388.019073 27951.0 405.025269 5418.0 420.045227 2005926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119845 PEPMASS=444.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C19H20BrNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=QGTAUUCNYSAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119845 SCANS=17410 60.031639 2987.0 61.296761 3289.0 75.507668 3668.0 91.054428 2907.0 136.207565 3097.0 159.542145 2881.0 168.594055 2906.0 170.425613 2960.0 181.145111 2769.0 220.096283 4333.0 372.439148 2860.0 407.476318 3537.0 444.041199 4283704.0 462.050568 35006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119846 PEPMASS=466.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahyd roquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C19H20BrNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=QGTAUUCNYSAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119846 SCANS=17411 74.644409 2689.0 78.918571 103195.0 81.79026 2402.0 82.410873 2977.0 86.628082 3057.0 98.218323 2711.0 105.876503 3078.0 161.614182 2634.0 185.932251 50984.0 218.082764 16729.0 220.017441 2726.0 420.044922 121610.0 422.624146 2496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119847 PEPMASS=238.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCN(C)C)cc1OC INCHI=InChI=1S/C13H19NO3/c1-14(2)8-7-11(15)10-5-6-12(16-3)13(9-10)17-4/h5-6,9H,7-8H2,1-4H3 INCHIAUX=HSSNCUJHRGPSFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119847 SCANS=17412 56.049831 84140.0 57.950981 13823.0 58.065578 25722620.0 58.18045 10716.0 84.443901 7049.0 92.377602 9532.0 165.054306 10865.0 238.143326 540358.0 257.981964 6181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119848 PEPMASS=260.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCN(C)C)cc1OC INCHI=InChI=1S/C13H19NO3/c1-14(2)8-7-11(15)10-5-6-12(16-3)13(9-10)17-4/h5-6,9H,7-8H2,1-4H3 INCHIAUX=HSSNCUJHRGPSFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119848 SCANS=17413 60.537441 2549.0 66.743271 2435.0 72.5289 2097.0 77.858727 2137.0 78.567879 2473.0 84.959877 2207.0 87.18924 2205.0 96.826157 1998.0 113.034431 2207.0 137.056747 2154.0 139.859528 2009.0 142.020615 1943.0 162.079803 2636.0 208.883148 3030.0 226.893845 2488.0 260.095825 3992.0 260.124847 51877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119849 PEPMASS=418.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-4-oxochromen-3-yl 4-nitrobenzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C23H15NO7/c1-29-17-12-8-14(9-13-17)21-22(20(25)18-4-2-3-5-19(18)30-21)31-23(26)15-6-10-16(11-7-15)24(27)28/h2-13H,1H3 INCHIAUX=QVTSETREFGZLNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119849 SCANS=17414 50.015659 9144.0 54.095402 3576.0 63.023289 113372.0 64.031143 62903.0 68.997414 15298.0 75.023491 24470.0 76.030937 132926.0 79.018173 30633.0 81.033653 46143.0 91.01796 33580.0 92.025803 6696408.0 104.025497 71686.0 120.020599 3313575.0 121.027939 4910.0 136.015564 3337553.0 138.019958 13524.0 138.03096 21416.0 150.018555 10073418.0 168.029175 109098.0 195.077087 5913.0 268.071777 4745.0 362.10083 9642.0 418.091095 2602919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119850 PEPMASS=440.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-methoxyphenyl)-4-oxochromen-3-yl 4-nitrobenzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 INCHI=InChI=1S/C23H15NO7/c1-29-17-12-8-14(9-13-17)21-22(20(25)18-4-2-3-5-19(18)30-21)31-23(26)15-6-10-16(11-7-15)24(27)28/h2-13H,1H3 INCHIAUX=QVTSETREFGZLNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119850 SCANS=17415 68.187569 2954.0 68.242371 2301.0 83.990387 2194.0 86.36821 2832.0 89.03875 10466.0 90.046509 31504.0 92.02597 14659.0 110.989807 32067.0 120.020218 5121.0 128.860458 2494.0 132.376816 3093.0 136.015305 10989.0 150.018692 33238.0 168.964691 531031.0 169.968033 3461.0 170.962677 490690.0 274.129669 2580.0 328.023773 2968.0 343.052307 5056.0 359.999176 4862.0 361.061005 3341.0 377.900238 2667.0 393.078613 12271.0 407.170227 2861.0 435.910706 2587.0 439.924347 114601.0 440.072784 126942.0 440.142029 4354.0 462.596588 2713.0 685.619568 2851.0 731.121826 11370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119851 PEPMASS=194.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-7-hydroxychromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(Cl)c(O)cc2o1 INCHI=InChI=1S/C9H5ClO3/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,11H INCHIAUX=CFVSMUGHMLAHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119851 SCANS=17416 65.002853 53128.0 75.023888 3895.0 87.023659 6838.0 91.018791 6821.0 92.3908 2926.0 92.928558 5978.0 103.01889 12371.0 115.018883 200045.0 130.992508 49787.0 131.013824 25767.0 133.028915 3130.0 136.233063 3426.0 147.008606 39206.0 150.996384 4540.0 156.240738 2848.0 157.006195 42831.0 159.008667 490240.0 160.016525 12515.0 166.990417 274243.0 176.895187 12611.0 177.020004 5216.0 177.903152 4045.0 194.798065 5588.0 194.985428 6326074.0 210.101852 10507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119852 PEPMASS=197.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-hydroxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(Cl)c(O)cc2o1 INCHI=InChI=1S/C9H5ClO3/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,11H INCHIAUX=CFVSMUGHMLAHRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119852 SCANS=17417 51.023411 2885.0 51.56987 2566.0 53.039101 11763.0 54.351089 2691.0 66.047157 2799.0 68.997551 10485.0 77.039101 10678.0 79.46254 2601.0 89.038757 136608.0 92.373543 2904.0 95.049477 9865.0 98.270401 2768.0 98.999557 5719.0 105.033417 32949.0 107.558647 2971.0 109.064819 5571.0 111.043793 5983.0 113.015602 3263.0 117.033493 48408.0 118.041237 94282.0 118.651443 3227.0 122.984032 28449.0 123.043762 22475.0 124.052307 4302.0 125.015228 223932.0 125.060303 3707.0 133.02829 43191.0 134.036179 138363.0 135.044647 3121.0 138.067566 84248.0 139.038864 14308.0 139.07518 6114.0 141.010147 1282336.0 153.010132 402010.0 154.062454 64950.0 164.047516 3529.0 169.005096 47710.0 169.022949 3901.0 169.085861 104685.0 179.106644 2686.0 182.093201 2894.0 196.999939 2374136.0 197.078873 21780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119853 PEPMASS=525.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119853 SCANS=17418 55.01862 157639.0 57.237358 155608.0 57.854271 173960.0 63.023491 283359.0 65.039192 1243594.0 66.047073 300759.0 81.033974 1155814.0 89.038696 215633.0 90.046951 303666.0 91.055122 250356.0 93.033737 304313.0 94.041786 3631543.0 103.05423 361268.0 104.04982 1483751.0 104.264221 189078.0 105.033836 1684623.0 105.057297 1247951.0 107.049294 364531.0 109.028847 2364226.0 115.054489 967333.0 117.057457 6316612.0 118.051262 198217.0 118.065323 2165975.0 119.012901 228813.0 128.062042 2766259.0 129.069946 2019277.0 131.049042 1088744.0 132.044006 744033.0 133.028671 286405.0 133.052124 205145.0 139.054077 1492490.0 141.069733 1948231.0 142.077835 1618828.0 143.08551 1215828.0 152.061966 1936525.0 153.069778 5905957.0 155.04921 380871.0 155.085495 287682.0 156.05748 305417.0 157.064682 3696030.0 157.936081 184757.0 161.02272 787127.0 165.069626 2069536.0 168.056183 352975.0 169.064819 1670461.0 170.072632 3749590.0 171.080139 2897422.0 180.080566 1006722.0 181.06459 9994556.0 182.072723 748666.0 183.066055 216289.0 183.081818 235507.0 184.051773 11063269.0 185.059708 4600048.0 192.055344 191880.0 195.055389 1141423.0 196.075134 719328.0 197.059692 7373329.0 197.080368 366965.0 198.067566 3046265.0 198.090988 1135791.0 199.075211 10006881.0 209.059097 2621800.0 210.06752 2573280.0 212.045334 207939.0 216.951096 2149616.0 217.922241 1474827.0 224.069382 2235296.0 225.077896 5374990.0 226.085175 1706438.0 231.937302 227545.0 232.94548 3070856.0 237.05394 1551772.0 241.075317 213719.0 242.953537 230056.0 243.961578 280763.0 244.908752 867158.0 245.916946 871388.0 255.063354 264322.0 259.932129 380337.0 259.957062 4991513.0 287.927368 884525.0 288.933899 191271.0 296.978455 1242274.0 311.963715 906638.0 324.971405 14677973.0 325.979095 2746837.0 335.962799 286937.0 336.970947 1258720.0 338.950531 1296785.0 339.959442 1268158.0 351.984253 757706.0 352.991302 7136245.0 358.842133 1078648.0 364.967621 185828.0 380.960022 309365.0 381.969116 15014964.0 414.832153 892957.0 466.862549 4345978.0 479.894592 60422108.0 508.874176 3291740.0 525.899963 5806939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119854 PEPMASS=523.886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119854 SCANS=17419 50.138149 68834.0 63.44714 93298.0 72.008827 4148786.0 101.558937 74355.0 104.26516 83308.0 126.904984 95179280.0 136.180084 80475.0 157.934082 83399.0 161.471146 73649.0 177.39798 73798.0 177.585968 76053.0 222.055649 88319.0 238.226776 73487.0 322.955933 368238.0 336.971344 92660.0 379.954041 483525.0 395.975037 157799.0 396.984161 158505.0 449.132568 109099.0 481.76062 87762.0 506.859924 7346252.0 523.88678 5270304.0 523.977905 134041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119855 PEPMASS=559.863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119855 SCANS=17420 52.913471 3124.0 54.291698 3075.0 57.553139 3665.0 59.54697 3590.0 66.171204 2877.0 72.008888 32780.0 73.936111 3880.0 76.647713 2974.0 81.853363 3127.0 82.052567 2990.0 85.104736 2919.0 126.905067 767355.0 152.502274 3268.0 206.283615 3069.0 207.368912 15356.0 303.446564 4715.0 412.234009 3515.0 506.860382 55867.0 523.886475 230950.0 527.08374 3642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119856 PEPMASS=177.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Esculetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(O)c(O)cc2o1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119856 SCANS=17421 51.75243 10640.0 60.535049 12207.0 65.002731 15724.0 65.039192 56903.0 65.569183 11153.0 66.741074 16198.0 67.018471 135162.0 68.997963 18724.0 69.034378 25682.0 77.039398 414428.0 79.018517 50855.0 81.034348 1348806.0 89.039497 5687114.0 91.018921 143371.0 93.034416 1061293.0 93.041199 33126.0 95.01368 57676.0 95.05014 640162.0 104.026894 29321.0 105.0345 8723023.0 106.930458 13591.0 107.013687 448458.0 107.471184 14411.0 107.595284 14082.0 109.029282 323865.0 119.013153 109894.0 121.029297 685368.0 123.04454 93698.0 125.024696 27402.0 131.013977 68955.0 133.029327 16174496.0 135.008682 23153.0 139.039841 481448.0 148.015839 52553.0 149.024109 2661192.0 159.00798 17803.0 176.010986 24742.0 176.404785 31770.0 177.019043 46289068.0 177.636383 49651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119857 PEPMASS=179.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Esculetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(O)c(O)cc2o1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119857 SCANS=17422 51.023529 5638.0 51.283161 2581.0 53.03894 6284.0 55.934799 36088.0 56.942619 44158.0 56.965389 5216.0 61.01099 101173.0 62.018742 6921.0 63.99799 5292.0 67.054588 16071.0 67.934738 2587.0 68.99749 2805.0 70.958168 30555.0 71.929611 57306.0 72.93737 109874.0 77.005783 4482.0 77.038872 28108.0 79.021423 218214.0 79.054367 17291.0 81.033791 5473.0 84.959846 14403.0 86.003777 16452.0 87.001541 4820.0 87.328293 2643.0 87.906647 4996.0 88.914223 4131.0 88.968422 16433.0 89.038612 72066.0 89.939987 58532.0 90.947739 97661.0 92.35405 2842.0 95.049149 35151.0 96.937607 2803.0 99.487823 3089.0 100.486214 12362.0 105.025963 5684.0 105.033401 110534.0 105.916847 4524.0 106.924583 3297.0 106.99984 6698.0 107.048866 12065.0 107.950363 53532.0 107.997787 5332.0 108.493294 21562.0 108.957947 22387.0 108.994904 3208.0 109.028023 22973.0 109.491447 21066.0 113.963463 5156.0 116.005333 21009.0 116.141533 2763.0 116.506027 4267.0 117.003021 37215.0 117.033287 50971.0 118.001083 4722.0 118.495842 4860.0 118.924713 12154.0 118.942612 36655.0 120.940613 17409.0 123.043877 1640856.0 125.960983 53661.0 128.950058 2766.0 133.028244 1136894.0 134.955719 52972.0 135.043823 151953.0 136.935318 5396.0 136.952896 31314.0 138.950638 6840.0 145.015091 5021.0 150.031281 11711.0 150.939911 2662.0 150.950882 127559.0 151.038803 348884.0 151.92305 3857.0 152.930832 3201.0 152.966568 39170.0 155.503235 11615.0 155.97464 12076.0 161.022858 3951.0 166.945343 3929.0 167.010162 3384.0 167.954468 3272.0 168.961365 38024.0 169.93309 13276.0 171.001923 3061.0 178.026382 6425.0 179.033661 3326466.0 184.955399 4367.0 185.964203 6106.0 187.944107 11662.0 191.975281 3544.0 196.956177 12488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119858 PEPMASS=355.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Esculetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(O)c(O)cc2o1 INCHI=InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119858 SCANS=17423 66.739777 2257.0 70.258347 1927.0 72.596413 1967.0 89.03952 2830.0 89.443001 2643.0 104.279793 2828.0 105.035088 3940.0 118.648804 2536.0 132.694916 2312.0 133.029633 16993.0 136.205032 2880.0 140.894226 2576.0 177.019501 99794.0 230.923462 3615.0 243.263123 2449.0 296.529755 2091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119859 PEPMASS=290.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(2-methyl-3-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-tr ione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(NN=C2C(O)=NC(=O)N=C2O)cccc1[N+](=O)[O-] INCHI=InChI=1S/C11H9N5O5/c1-5-6(3-2-4-7(5)16(20)21)14-15-8-9(17)12-11(19)13-10(8)18/h2-4,14H,1H3,(H2,12,13,17,18,19) INCHIAUX=SQTZIZRZYBUMMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119859 SCANS=17424 65.014221 6360.0 65.998131 112151.0 81.009079 5493.0 84.008713 23754.0 90.034973 17648.0 91.03022 6186.0 92.01474 4307.0 92.38652 3313.0 97.004417 26998.0 98.012016 22882.0 104.038063 26619.0 112.998833 19667.0 117.046211 4881.0 118.030067 3417.0 118.054008 11255.0 119.037811 4581.0 121.029747 16754.0 121.040077 5815.0 121.053596 6323.0 127.015091 22514.0 129.034027 3338.0 129.045822 2850.0 131.037888 14329.0 131.049118 10372.0 132.032028 3620.0 133.041321 5667.0 136.220612 3081.0 136.348648 3050.0 137.994995 4516.0 140.010849 5676.0 141.018768 2827.0 142.00177 3034.0 144.045547 23176.0 145.02951 20988.0 145.041061 32210.0 145.053528 24686.0 146.037109 34433.0 146.04895 120725.0 151.051331 600699.0 152.010681 3019.0 152.035217 15797.0 158.035995 71045.0 158.048264 4078.0 159.032333 9083.0 159.044128 114108.0 159.058044 5261.0 161.035919 48583.0 175.051453 126848.0 176.047501 576107.0 185.047592 2421.0 201.04158 12777.0 203.057953 52295.0 204.041519 19453.0 215.03244 3491.0 231.040283 6251.0 232.049103 6350.0 243.881699 2517.0 244.036926 3861.0 245.044434 4413.0 247.047333 107102.0 262.046844 36753.0 290.053406 1553985.0 311.789368 2898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119860 PEPMASS=292.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[(2-methyl-3-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-tr ione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(NN=C2C(O)=NC(=O)N=C2O)cccc1[N+](=O)[O-] INCHI=InChI=1S/C11H9N5O5/c1-5-6(3-2-4-7(5)16(20)21)14-15-8-9(17)12-11(19)13-10(8)18/h2-4,14H,1H3,(H2,12,13,17,18,19) INCHIAUX=SQTZIZRZYBUMMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119860 SCANS=17425 53.03907 2880.0 56.96529 2609.0 65.039047 2540.0 66.046783 21421.0 67.041977 4156.0 69.586937 2604.0 78.034073 2667.0 80.049728 130317.0 84.959877 5507.0 92.04937 5139.0 93.057373 146545.0 96.044281 2478.0 104.049156 2221.0 104.274818 3218.0 105.044731 3151.0 107.060303 297999.0 108.04438 5410.0 119.060051 2809.0 125.047058 35486.0 135.055161 378440.0 136.039246 3794.0 137.046646 2903.0 139.15152 2136.0 148.062881 27444.0 151.050079 31389.0 152.057861 173562.0 177.053741 2790.0 183.146408 2641.0 192.707245 2457.0 204.909561 2293.0 215.428467 2610.0 215.451492 2942.0 218.744492 2230.0 222.050522 12001.0 224.38858 2242.0 246.074295 80675.0 250.04509 12856.0 292.067078 210868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119861 PEPMASS=319.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-4,7-dimethylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)c(-c3ccc(Cl)cc3Cl)c(=O)oc2c1 INCHI=InChI=1S/C17H12Cl2O2/c1-9-3-5-12-10(2)16(17(20)21-15(12)7-9)13-6-4-11(18)8-14(13)19/h3-8H,1-2H3 INCHIAUX=HAUGHISBJWSRRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119861 SCANS=17426 53.8162 11370.0 55.616859 10822.0 79.054337 50332.0 84.840393 12554.0 88.232773 13118.0 91.054283 226739.0 92.062187 258412.0 103.054153 49631.0 104.299271 16277.0 105.069763 490495.0 107.049133 29178.0 115.054123 299441.0 116.061836 23473.0 117.06974 754261.0 119.048897 16099.0 121.064613 402835.0 125.01487 70030.0 128.061752 97814.0 129.069641 199407.0 131.048935 83100.0 132.056503 28804.0 135.044388 26446.0 136.00737 362196.0 139.97258 11868.0 144.056564 21340.0 145.064728 724757.0 149.014786 140981.0 150.022873 59195.0 157.996445 15818.0 158.97612 1283200.0 164.002121 171971.0 165.010025 80520.0 165.070206 71507.0 170.976135 2760536.0 172.955246 437354.0 172.970764 24024.0 178.077469 710136.0 179.085541 22929.0 182.976105 1155322.0 184.99173 110750.0 189.069366 165893.0 189.862686 14416.0 190.077728 180527.0 191.084869 296641.0 192.093094 2000342.0 193.101028 3358563.0 198.971024 190076.0 199.030746 78040.0 200.038269 61153.0 202.077133 114671.0 203.085175 446522.0 204.092529 215902.0 205.064957 175962.0 205.100937 2826822.0 206.072174 94195.0 209.095001 13286.0 212.002274 58169.0 212.038666 217332.0 213.04631 928353.0 219.080093 237685.0 220.063644 22496.0 220.088028 738044.0 221.095795 2755707.0 225.04628 1005933.0 225.067032 15314.0 226.054214 45913.0 227.061905 2201692.0 228.069702 2716091.0 229.040024 14277.0 232.990036 19710.0 235.005997 47899.0 237.044952 18650.0 238.053802 72321.0 239.021042 14554.0 239.062012 341070.0 240.069687 1033483.0 241.041077 1243972.0 247.007812 22623.0 247.074768 16309.0 248.014969 116422.0 248.082794 345692.0 249.090485 364297.0 255.056641 1440416.0 256.064545 7246744.0 259.007507 21024.0 260.015137 433013.0 263.038483 1178019.0 273.022675 118417.0 275.001801 213267.0 276.009827 1672854.0 283.051422 1481539.0 283.088257 20200.0 284.059418 15782.0 291.033173 303554.0 319.028137 28348432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119862 PEPMASS=341.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-4,7-dimethylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(C)c(-c3ccc(Cl)cc3Cl)c(=O)oc2c1 INCHI=InChI=1S/C17H12Cl2O2/c1-9-3-5-12-10(2)16(17(20)21-15(12)7-9)13-6-4-11(18)8-14(13)19/h3-8H,1-2H3 INCHIAUX=HAUGHISBJWSRRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119862 SCANS=17427 75.74379 2223.0 75.801689 1982.0 79.564484 2118.0 80.027344 2371.0 92.380463 2771.0 93.036697 4053.0 104.288223 2913.0 109.82843 2509.0 130.546997 2674.0 139.868011 2426.0 172.630051 2106.0 173.108383 2239.0 278.352844 2639.0 285.825256 2274.0 290.99939 2625.0 341.010101 117205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119863 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(5-ethoxy-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran -1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(O)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-4-26-11-5-7-14(21)13(9-11)15(22)10-17-12-6-8-16(24-2)19(25-3)18(12)20(23)27-17/h5-9,17,21H,4,10H2,1-3H3 INCHIAUX=QEIYHZJYLTZCCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119863 SCANS=17428 53.039219 15308.0 55.018551 14842.0 65.039261 36254.0 67.529541 12026.0 68.026154 13783.0 68.997223 135151.0 79.054459 140224.0 81.033783 2986027.0 81.07016 56147.0 83.013 22457.0 91.054337 93274.0 92.414757 17742.0 95.012917 61258.0 96.020699 1144550.0 96.056976 62714.0 101.023354 16565.0 103.054161 57399.0 104.325821 18012.0 104.334221 15607.0 105.062057 16617.0 105.070007 424590.0 107.048531 101043.0 108.020393 241393.0 109.028458 5317136.0 111.007637 282425.0 115.054207 86665.0 118.041542 57249.0 121.028412 71575.0 124.051804 477334.0 127.039017 297637.0 130.040909 25466.0 133.06488 377136.0 135.0439 186634.0 136.015411 31921.0 136.26532 16889.0 137.023361 11849449.0 146.036896 102913.0 147.044449 58210.0 148.052689 112835.0 149.023163 75819.0 150.030884 63365.0 155.070175 319464.0 161.059555 164145.0 163.039078 441483.0 163.075607 136246.0 164.5065 22711.0 165.054626 37761112.0 165.606171 23302.0 176.046753 214994.0 178.025711 59890.0 191.070145 3820468.0 193.049408 2331173.0 208.991943 52661.0 211.075562 34699.0 224.045776 17882.0 225.054016 15304.0 227.070862 17830.0 239.069702 77460.0 241.049469 29585.0 242.058136 51689.0 246.86264 14621.0 251.033447 26553.0 252.039612 28837.0 265.049042 29758.0 266.055847 75283.0 267.065979 80663.0 269.044434 29497.0 270.050964 29006.0 293.456604 15592.0 297.035278 18353.0 309.07608 147141.0 313.106567 1055906.0 327.083862 29522.0 329.13382 16242.0 337.104248 57144.0 355.117279 995234.0 373.127808 55787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119864 PEPMASS=395.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(5-ethoxy-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran -1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(O)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-4-26-11-5-7-14(21)13(9-11)15(22)10-17-12-6-8-16(24-2)19(25-3)18(12)20(23)27-17/h5-9,17,21H,4,10H2,1-3H3 INCHIAUX=QEIYHZJYLTZCCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119864 SCANS=17429 118.705177 6397.0 128.746841 4641.0 146.108902 4659.0 211.257355 6569.0 231.061829 10625.0 257.656738 6015.0 267.960602 5561.0 366.071564 27226.0 380.086487 29705.0 395.109955 9480300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119865 PEPMASS=371.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(5-ethoxy-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran -1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(O)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-4-26-11-5-7-14(21)13(9-11)15(22)10-17-12-6-8-16(24-2)19(25-3)18(12)20(23)27-17/h5-9,17,21H,4,10H2,1-3H3 INCHIAUX=QEIYHZJYLTZCCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119865 SCANS=17430 56.495461 2165.0 72.66967 2420.0 92.431351 2893.0 104.351044 2703.0 111.028816 2457.0 111.918411 2227.0 127.526833 2237.0 142.468063 2462.0 147.045334 3192.0 158.621613 2230.0 160.016815 15692.0 166.923218 2585.0 192.989746 2540.0 195.045288 5283.0 196.053421 5169.0 196.940186 2326.0 201.055008 2295.0 216.9897 9408.0 224.047577 20730.0 224.501007 2347.0 240.043777 5751.0 254.98732 3793.0 266.986206 10369.0 267.029572 13224.0 268.037476 43284.0 283.061188 90905.0 298.084625 104872.0 304.983093 10237.0 327.123596 90561.0 370.974884 20405.0 772.36377 3014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119866 PEPMASS=743.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(5-ethoxy-2-hydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran -1-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(O)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-4-26-11-5-7-14(21)13(9-11)15(22)10-17-12-6-8-16(24-2)19(25-3)18(12)20(23)27-17/h5-9,17,21H,4,10H2,1-3H3 INCHIAUX=QEIYHZJYLTZCCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119866 SCANS=17431 57.564369 3120.0 61.061089 3315.0 73.998802 3374.0 92.431213 3464.0 96.288094 3752.0 104.347954 4889.0 105.522774 2840.0 118.726738 4326.0 147.04509 15013.0 160.01683 35073.0 169.463196 3528.0 178.775665 3170.0 195.045563 23605.0 196.052872 18251.0 205.859634 3490.0 209.094681 5861.0 209.115677 12766.0 223.040253 12367.0 224.047531 66112.0 239.035019 5099.0 240.043228 22733.0 255.066177 7009.0 255.115936 3269.0 267.029266 38968.0 268.037628 117101.0 276.661682 3490.0 283.06131 223288.0 298.084442 200268.0 327.123779 375513.0 363.287689 3603.0 371.11496 40521.0 507.821564 3834.0 616.074463 3070.0 710.510559 3754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119867 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-4'-Methoxychalcone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccccc2)c(O)c1 INCHI=InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+ INCHIAUX=GUNGQVJAKLIYDG-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119867 SCANS=17432 53.03907 16139.0 53.187248 2603.0 64.75766 2676.0 65.03894 18241.0 67.054703 11630.0 73.943558 2895.0 75.711212 2540.0 79.054573 68657.0 81.0336 3407.0 82.388771 3798.0 83.049538 3696.0 91.054359 43342.0 95.04921 193121.0 95.748947 2641.0 102.046944 3175.0 103.054207 819747.0 105.033287 5655.0 107.048981 44403.0 108.02037 20164.0 110.036346 4081.0 121.064713 47455.0 123.044037 43618.0 125.05986 5862.0 131.049133 967678.0 141.055283 4347.0 142.328323 2720.0 144.018372 3097.0 144.08078 7070.0 149.059814 32248.0 151.03891 1924989.0 152.061478 4088.0 153.069519 10555.0 157.957306 2798.0 159.044144 5033.0 165.069153 28695.0 166.077728 53280.0 167.085388 13406.0 169.049393 62414.0 169.06456 4523.0 177.054718 70062.0 177.069977 11627.0 178.077194 42630.0 179.085602 13605.0 181.065094 4457.0 194.072433 119429.0 195.080307 19227.0 197.059631 25402.0 205.063965 21206.0 209.095932 300169.0 212.082458 6414.0 213.090332 5028.0 222.067184 15921.0 225.054565 5975.0 227.105988 14683.0 237.090439 68604.0 240.077728 102982.0 255.101227 1958121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119868 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-4'-Methoxychalcone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccccc2)c(O)c1 INCHI=InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+ INCHIAUX=GUNGQVJAKLIYDG-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119868 SCANS=17433 53.039268 4787.0 57.07045 3272.0 65.039177 3082.0 68.831718 3191.0 71.085876 2764.0 79.054581 23812.0 81.479248 2491.0 91.054367 21275.0 92.371773 3232.0 95.049278 56911.0 98.984612 2747.0 103.054314 296955.0 104.27494 2634.0 105.033684 4325.0 107.04908 37955.0 108.020561 3417.0 109.513908 2556.0 110.990143 35205.0 121.028343 13473.0 121.064377 22285.0 123.044083 16812.0 125.060043 4565.0 131.049316 624779.0 132.341446 3068.0 133.028458 4294.0 144.021225 2635.0 149.059753 25895.0 151.039093 1003123.0 153.07106 3604.0 165.070221 4609.0 166.077682 12131.0 169.049423 46261.0 177.054733 52921.0 177.069962 6591.0 178.077881 23760.0 179.086792 2996.0 181.063904 5119.0 188.170151 2691.0 194.073044 57035.0 195.080658 4792.0 197.059937 12083.0 205.064972 14736.0 209.09613 212031.0 212.01442 8487.0 213.090668 3431.0 215.149109 2502.0 220.485489 2594.0 221.019577 20844.0 222.067535 4522.0 223.074081 5184.0 223.521835 4739.0 227.106354 10313.0 232.527451 3677.0 237.090698 52816.0 240.077957 60229.0 255.066589 77308.0 255.10141 1105568.0 313.037079 20168.0 331.047699 2771.0 378.033325 2753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119869 PEPMASS=313.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-Hydroxy-4'-Methoxychalcone CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccccc2)c(O)c1 INCHI=InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+ INCHIAUX=GUNGQVJAKLIYDG-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119869 SCANS=17434 50.045158 2511.0 52.118881 2008.0 59.01329 2527.0 66.749847 2506.0 81.349457 2197.0 82.754936 2358.0 83.674171 2267.0 93.034767 21113.0 95.050179 4234.0 101.947792 2299.0 121.029572 66813.0 123.045227 117879.0 133.02951 30487.0 134.036835 2344.0 137.024323 5426.0 137.811981 2088.0 146.9608 2498.0 161.061005 105694.0 185.008148 4532.0 187.040848 8007.0 208.491943 5149.0 208.514725 10026.0 266.980347 3088.0 267.013092 2237.0 281.081909 196959.0 313.108521 70096.0 313.168793 27875.0 313.236542 3990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119870 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Datiscetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H INCHIAUX=WCNLFPKXBGWWDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119870 SCANS=17435 61.214169 2605.0 63.02351 9349.0 65.002899 28052.0 73.954674 2366.0 83.013939 29722.0 92.379623 2561.0 107.013687 34115.0 118.656776 3748.0 120.952263 2268.0 125.02449 22040.0 133.029663 62066.0 134.037598 3757.0 143.050034 11373.0 149.153183 2340.0 151.00351 36202.0 153.019302 2957.0 157.029922 2681.0 157.973587 2410.0 163.003876 2685.0 167.923203 2283.0 171.045273 4732.0 185.060425 3674.0 199.040771 3674.0 209.072556 9815.0 213.055145 10834.0 221.230881 2453.0 257.045441 2700.0 285.040253 159486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119871 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Datiscetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H INCHIAUX=WCNLFPKXBGWWDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119871 SCANS=17436 51.02367 4073.0 53.039059 7701.0 55.018341 18112.0 55.157959 3358.0 65.039032 58456.0 67.01828 48399.0 68.997467 628849.0 69.033943 39489.0 71.013153 15604.0 74.096191 3410.0 77.038803 4243.0 79.054459 131906.0 81.033691 60699.0 82.785431 4240.0 83.012947 5303.0 91.054443 14841.0 93.033318 12369.0 93.485657 3399.0 94.041283 17132.0 95.012779 7142.0 95.049393 56070.0 97.028389 8675.0 98.036636 3642.0 103.054161 93154.0 105.033493 240372.0 107.040894 8175.0 107.049118 222171.0 109.019722 4044.0 109.028374 127740.0 111.007637 838776.0 111.043762 14015.0 114.577812 3596.0 115.054367 47818.0 117.069962 24033.0 121.028374 1040485.0 121.064743 19633.0 126.031212 20765.0 127.039017 22195.0 127.05471 5026.0 128.061966 18756.0 129.033569 5696.0 129.069748 176556.0 131.049591 17334.0 131.162598 3432.0 133.02832 570048.0 134.035828 6104.0 135.044067 24295.0 135.080032 4562.0 137.02327 560712.0 139.054108 5828.0 141.069809 89985.0 143.049271 21376.0 144.056656 4907.0 145.028152 5709.0 145.064667 243066.0 147.043945 275727.0 149.023804 6335.0 151.038773 54964.0 153.018143 1707300.0 155.048416 6241.0 157.064697 426694.0 160.05159 12609.0 161.023224 27433.0 161.059509 17780.0 163.038925 14000.0 165.018082 760271.0 166.025497 23291.0 169.064743 69289.0 170.019745 4060.0 171.029205 8554.0 171.043793 206114.0 173.058655 7170.0 174.031219 5566.0 175.038986 66462.0 175.075577 17212.0 179.033386 15474.0 181.011719 6530.0 183.028625 563225.0 184.051682 8008.0 185.05957 184478.0 189.05452 47632.0 191.033661 19263.0 194.020264 27868.0 195.043274 16101.0 197.059494 157144.0 199.038528 37015.0 201.053314 6339.0 202.063248 4922.0 203.035156 31987.0 203.069778 56162.0 207.027405 4274.0 212.0457 8840.0 213.054352 1230757.0 216.041428 15885.0 217.048538 13715.0 223.038162 17661.0 225.053146 7330.0 229.049301 44698.0 230.057053 19809.0 231.064774 224859.0 232.039307 4979.0 241.049103 730294.0 245.045044 7349.0 255.374481 4665.0 258.051819 417873.0 259.030975 6614.0 259.059723 137667.0 263.904236 14356.0 269.043854 173777.0 287.054596 7028960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119872 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=UWQJWDYDYIJWKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119872 SCANS=17437 62.59753 13253.0 68.997169 14191.0 91.012627 23046.0 91.018806 630102.0 94.613548 12854.0 95.013649 159653.0 97.029541 14675.0 97.765228 15133.0 101.039307 60846.0 108.021683 303782.0 117.034538 162430.0 118.406937 17910.0 118.715714 15149.0 119.013359 98513.0 121.029266 79482.0 126.694443 14844.0 127.055061 15911.0 135.008636 714873.0 139.054932 23428.0 141.034363 281764.0 141.070663 119609.0 143.048828 26367.0 145.030045 47524.0 147.008362 72600.0 148.016556 63733.0 151.054657 81578.0 152.06282 694810.0 153.019562 126331.0 153.070801 951342.0 154.215805 14384.0 155.050537 27021.0 165.070892 161834.0 166.303009 15871.0 167.049774 76489.0 169.065521 827466.0 171.082092 105798.0 175.003433 131100.0 176.011703 103223.0 179.0504 149570.0 180.05777 2685239.0 181.065582 847247.0 181.093536 20036.0 182.036499 99385.0 183.047119 14704.0 195.02356 35205.0 195.044785 2565183.0 196.053055 199677.0 197.060486 2659419.0 199.075806 15366.0 207.04454 437918.0 208.052719 4990511.0 209.060562 1098900.0 209.59613 31987.0 209.617844 27384.0 210.031357 307778.0 211.03894 25709.0 223.039688 1936475.0 224.047577 962750.0 224.071655 20121.0 225.05542 2257858.0 235.039963 75309.0 236.047501 1456425.0 252.000565 22252.0 252.04425 110131.0 253.050461 54035936.0 254.106628 25137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119873 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=UWQJWDYDYIJWKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119873 SCANS=17438 51.39782 2030.0 52.860519 2097.0 53.038971 12979.0 53.20018 2177.0 53.537521 2076.0 65.039146 3295.0 68.672943 2058.0 68.997337 13367.0 72.216553 2153.0 81.033684 3154.0 82.44062 2540.0 82.446022 2601.0 89.038628 18635.0 91.054367 29592.0 104.343071 2982.0 105.033417 142407.0 108.941299 2253.0 121.028313 73945.0 124.557327 2343.0 127.7463 2715.0 128.0616 9809.0 129.069733 12067.0 131.048889 11405.0 131.084747 4937.0 133.02832 3307.0 137.023163 151906.0 138.277222 2904.0 143.084488 2757.0 149.023178 76259.0 152.062027 10637.0 153.069656 43153.0 155.033417 3849.0 157.063995 4365.0 165.069962 13611.0 167.033463 6089.0 171.079849 12564.0 181.064392 112751.0 184.052124 3060.0 186.63092 2784.0 197.058823 3219.0 199.074936 48243.0 209.059555 12935.0 226.061905 22529.0 227.068832 5194.0 237.053726 11446.0 255.064636 1762878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119874 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,7-dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=UWQJWDYDYIJWKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119874 SCANS=17439 55.93491 24338.0 56.93531 2274.0 56.943069 2751.0 56.965248 4191.0 58.933201 17161.0 68.715309 1946.0 69.737534 1923.0 72.937477 15208.0 83.085327 2079.0 90.947853 5657.0 91.054192 2370.0 95.049477 2609.0 95.150391 2028.0 98.984169 9158.0 103.054497 16454.0 107.012756 2994.0 124.60836 2715.0 131.049301 39977.0 137.02298 3520.0 149.959335 2545.0 151.039261 17591.0 157.965561 2810.0 163.039047 143703.0 164.042587 46594.0 165.043854 8808.0 184.052475 2504.0 187.504791 2173.0 192.043533 2537.0 194.948502 2593.0 199.038513 3073.0 199.07576 2700.0 208.876053 9893.0 212.046188 4122.0 213.01947 8785.0 213.09137 4920.0 213.521484 56927.0 214.022583 18270.0 214.518677 76879.0 215.013031 18932.0 216.509415 2524.0 221.040375 2971.0 223.051224 3314.0 223.519516 16170.0 224.020126 52477.0 224.52005 12044.0 226.522369 17730.0 227.024002 3888.0 227.067032 2985.0 232.052368 9257.0 232.525986 2344.0 234.034073 13726.0 234.533157 2555.0 235.029358 13812.0 235.52803 52018.0 236.028824 12464.0 236.527145 3234.0 238.973007 2586.0 240.041565 20635.0 240.078354 3107.0 243.040009 26605.0 243.538605 3004.0 244.036224 4583.0 247.034927 14906.0 255.06488 103639.0 255.10051 31974.0 255.194214 4353.0 256.983368 3312.0 271.06369 3026.0 271.094757 2782.0 287.049988 3103.0 339.085724 17245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119875 PEPMASS=507.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7-dihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9/h1-8,16,18H INCHIAUX=UWQJWDYDYIJWKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119875 SCANS=17440 60.45443 2340.0 67.98925 2808.0 92.427559 3138.0 102.434853 2476.0 104.34037 2802.0 151.595581 2645.0 153.069946 3622.0 180.05806 10679.0 195.044815 5582.0 197.061157 6006.0 199.733246 3026.0 208.053146 21920.0 209.061905 4683.0 223.039322 5744.0 224.048859 2904.0 225.055603 13844.0 236.048172 3490.0 253.050781 386651.0 254.052536 8775.0 357.871704 2948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119876 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=santonin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O INCHI=InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1 INCHIAUX=XJHDMGJURBVLLE-BOCCBSBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119876 SCANS=17441 56.965099 2720.0 68.149269 2462.0 69.033577 2613.0 79.054527 4937.0 84.513161 1897.0 91.054024 5526.0 93.069893 2540.0 97.064651 2396.0 105.069794 10015.0 107.085442 10020.0 115.054314 3680.0 117.069893 13996.0 121.065102 2830.0 121.101158 3670.0 123.079514 2322.0 129.068695 3223.0 130.078201 2545.0 131.085617 8915.0 135.080246 68864.0 137.625961 2423.0 145.065079 3147.0 145.101013 87477.0 146.953934 2738.0 149.096161 4989.0 155.085312 27311.0 158.072632 66236.0 159.080231 15244.0 160.087936 2793.0 161.095795 12663.0 162.838211 2374.0 168.093811 2845.0 172.088028 9259.0 173.095932 438326.0 174.103806 10830.0 175.664658 2172.0 186.10376 11502.0 191.141571 3631.0 201.127106 51025.0 210.890106 3593.0 219.137299 12633.0 229.121384 15444.0 247.132248 84272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119877 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavanone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccc(O)cc21 INCHI=InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 INCHIAUX=JMSUEPQZGKBECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119877 SCANS=17442 53.002941 4445.0 53.03915 7027.0 54.270771 3020.0 55.018391 6664.0 57.767151 3110.0 58.362099 3338.0 65.039146 5864.0 66.731003 2980.0 68.026154 4879.0 68.997414 44056.0 79.054482 4948.0 80.253639 3976.0 81.033791 910877.0 82.382957 3214.0 83.012947 32108.0 84.207573 2791.0 86.838707 3394.0 91.054314 87569.0 95.012688 16457.0 96.020683 426318.0 101.023453 19731.0 101.731651 2775.0 103.054222 141149.0 104.262779 3891.0 104.270432 3470.0 105.044083 3420.0 107.049156 141710.0 109.028549 128294.0 111.007683 198713.0 115.054413 3847.0 119.049026 34598.0 121.028633 14917.0 127.039017 179706.0 129.018967 5097.0 131.049561 7016.0 131.085144 6344.0 135.043915 42800.0 136.189102 3146.0 136.60672 4754.0 137.023392 8506545.0 137.441345 6635.0 141.069702 29601.0 145.027481 4050.0 147.043991 75674.0 153.069397 6644.0 155.033218 24151.0 155.085358 14807.0 159.08017 18729.0 159.136597 3028.0 163.03891 439191.0 165.069977 38494.0 169.06424 55852.0 183.080124 17271.0 187.075256 35052.0 197.060165 38696.0 211.075272 19583.0 212.200729 5947.0 214.559799 3456.0 215.07016 217555.0 239.069946 613171.0 251.982773 5108.0 257.080475 479609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119878 PEPMASS=255.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavanone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccc(O)cc21 INCHI=InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 INCHIAUX=JMSUEPQZGKBECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119878 SCANS=17443 50.951988 2654.0 52.28986 2262.0 66.745644 3320.0 68.998093 4600.0 69.034248 99560.0 71.013397 5518.0 79.018661 17131.0 81.034401 92754.0 85.029343 54787.0 91.054939 2780.0 93.03447 246670.0 95.013786 94317.0 97.029404 62903.0 99.008247 3326.0 107.013893 25694.0 108.021713 420671.0 109.02951 1269494.0 113.024117 2967.0 117.034653 140776.0 119.050247 1107622.0 120.053673 3640.0 121.029228 22832.0 123.00872 73112.0 125.024406 70182.0 133.029816 14473.0 134.983185 3573.0 135.008682 61176.0 136.21521 3241.0 137.024124 19129.0 145.029831 24704.0 149.024597 110983.0 151.004135 3525.0 158.950851 14734.0 161.02449 227986.0 185.060959 4866.0 186.929703 3634.0 193.065811 3272.0 209.060928 20584.0 211.076416 12894.0 216.922897 3852.0 218.918472 3437.0 237.055847 31148.0 254.906281 17332.0 254.939728 10656.0 255.06636 386296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119879 PEPMASS=239.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavanone CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccc(O)cc21 INCHI=InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 INCHIAUX=JMSUEPQZGKBECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119879 SCANS=17444 53.039108 5037.0 55.018379 48154.0 56.94075 2719.0 56.965271 3397.0 62.85577 2615.0 65.03891 13316.0 84.785538 2706.0 84.95977 16475.0 85.883759 2963.0 102.969849 3533.0 103.054459 10076.0 104.268173 2897.0 115.054367 30877.0 118.041351 5563.0 121.028351 11061.0 128.06218 7203.0 129.069778 30455.0 131.048828 16746.0 133.028885 5878.0 137.023605 3446.0 138.21846 2956.0 141.069824 64316.0 143.049576 3184.0 145.028595 11128.0 152.062119 33026.0 153.069855 146168.0 154.077911 35125.0 155.049072 4413.0 155.085434 220149.0 157.06517 35013.0 165.069839 529553.0 166.077225 14389.0 168.056839 52071.0 169.064636 30065.0 171.044174 5732.0 174.68515 3076.0 176.061935 15683.0 177.069946 5368.0 181.065063 58301.0 182.072372 32858.0 183.080475 271502.0 193.063477 25939.0 193.077072 22723.0 194.071609 23942.0 197.060196 23175.0 210.06778 36240.0 211.075256 188986.0 221.05986 30654.0 222.066162 4846.0 237.05455 11189.0 238.057892 197287.0 239.069992 5287007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119880 PEPMASS=511.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',6-Dihydroxyflavanone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccccc2O)Oc2ccc(O)cc21 INCHI=InChI=1S/C15H12O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-7,15-17H,8H2 INCHIAUX=JMSUEPQZGKBECJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119880 SCANS=17445 67.311096 2260.0 68.707367 2499.0 69.034569 3026.0 70.18515 2879.0 76.020012 2555.0 81.03421 2972.0 84.516823 2290.0 85.029861 2652.0 93.034447 16838.0 95.013748 3939.0 98.594391 2483.0 108.021713 24191.0 109.029617 57985.0 117.034683 3900.0 118.656174 2801.0 119.050209 42457.0 122.934311 2717.0 123.008728 3784.0 144.770309 3043.0 157.978439 3334.0 161.024323 14146.0 209.703766 4938.0 223.339737 3013.0 237.056564 2884.0 255.066055 71483.0 379.400116 2736.0 479.23468 2762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119881 PEPMASS=276.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(2-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2ccccc2[N+](=O)[O-])C(O)=N1 INCHI=InChI=1S/C10H7N5O5/c16-8-7(9(17)12-10(18)11-8)14-13-5-3-1-2-4-6(5)15(19)20/h1-4,13H,(H2,11,12,16,17,18) INCHIAUX=FIXGXGBHRCVWST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119881 SCANS=17446 56.565601 2545.0 60.127769 2241.0 65.998207 4759.0 68.995422 2812.0 77.069633 2462.0 89.289963 2174.0 93.872253 2439.0 95.290108 1921.0 103.920647 3609.0 104.038063 28477.0 104.301178 2168.0 105.457703 2002.0 107.037773 2664.0 112.985283 3492.0 119.024773 2860.0 132.0224 3872.0 132.032898 43767.0 137.035583 127048.0 161.035706 31556.0 161.493332 2490.0 162.01947 15079.0 162.031372 136155.0 181.897736 3500.0 190.640732 2176.0 207.931061 3096.0 233.032074 14769.0 247.677292 2591.0 276.037384 192624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119882 PEPMASS=272.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(2-methoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C15H13NO4/c1-18-12-5-3-2-4-11(12)16-15(17)10-6-7-13-14(8-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=SWYRUPJFIGXWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119882 SCANS=17447 51.023392 5810.0 53.00267 49354.0 55.018311 49365.0 57.38493 2805.0 65.038986 146156.0 67.018204 16989.0 68.99321 5100.0 68.997459 146007.0 69.033783 5577.0 71.013031 6669.0 71.901863 2894.0 88.490273 2927.0 89.17952 3004.0 95.012833 138329.0 109.028442 10676.0 118.650124 2907.0 121.028374 6004.0 125.023064 38962.0 137.022446 5353.0 139.038712 22761.0 149.023254 5406476.0 169.005325 3185.0 213.074631 3059.0 229.005219 3261.0 239.054993 3371.0 254.080795 4229.0 254.211014 3941.0 270.890564 3432.0 272.091278 137479.0 272.124695 5133.0 286.459991 2633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119883 PEPMASS=294.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(2-methoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C15H13NO4/c1-18-12-5-3-2-4-11(12)16-15(17)10-6-7-13-14(8-10)20-9-19-13/h2-8H,9H2,1H3,(H,16,17) INCHIAUX=SWYRUPJFIGXWNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119883 SCANS=17448 84.5653 2330.0 92.370781 3061.0 132.053452 2036.0 268.429199 2209.0 294.073029 561779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119884 PEPMASS=304.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pipemidic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 INCHI=InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) INCHIAUX=JOHZPMXAZQZXHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119884 SCANS=17449 62.018829 3486.0 67.054153 3012.0 68.049843 2663.0 70.065483 101648.0 72.937317 13544.0 90.947617 4406.0 92.37204 4412.0 95.024063 4500.0 121.03952 3676.0 126.401993 3040.0 128.024719 3264.0 136.05014 3115.0 142.224594 2681.0 146.03418 4049.0 148.050323 92820.0 157.957062 3569.0 162.066025 58750.0 163.061203 30742.0 164.045105 3722.0 172.05162 8689.0 175.061584 3049.0 176.081863 53005.0 176.81041 3005.0 177.253372 3187.0 180.888077 22748.0 187.061661 10548.0 188.067719 24322.0 189.076859 904722.0 190.097443 32845.0 190.872452 3683.0 191.092575 75604.0 192.076294 3965.0 192.590866 3906.0 196.882126 4632.0 197.890244 33291.0 202.084412 4764.0 203.092407 3221.0 208.882767 60732.0 211.382935 4139.0 215.056625 55893.0 215.092667 78644.0 215.901581 16350.0 217.108215 2356999.0 223.943466 5243.0 224.877441 3292.0 226.89325 76218.0 233.066269 78244.0 243.123459 165614.0 243.867111 5243.0 251.504501 3179.0 252.871674 12032.0 258.098663 3448.0 260.149994 67707.0 261.097626 73069.0 276.108154 18391.0 280.86795 72169.0 280.903107 5277.0 286.13028 13099.0 298.878448 3802.0 303.885071 6917.0 304.139862 2167166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119885 PEPMASS=326.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pipemidic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21 INCHI=InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22) INCHIAUX=JOHZPMXAZQZXHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119885 SCANS=17450 60.747021 2050.0 78.853554 2337.0 84.959831 3303.0 88.684776 2164.0 89.289146 2138.0 151.611069 2047.0 157.971771 2464.0 190.243027 2641.0 211.667389 2258.0 212.203415 2905.0 326.121826 300719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119886 PEPMASS=352.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-{[imino(nitroamino)methyl]amino}-2-[(4-methylphenyl)carbonylamino]pen tanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C15H21N5O5/c1-10-5-7-11(8-6-10)13(21)18-12(14(22)25-2)4-3-9-17-15(16)19-20(23)24/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H3,16,17,19) INCHIAUX=FZTZGUHMZVISAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119886 SCANS=17451 50.707451 3056.0 56.050098 4374.0 58.065689 40868.0 59.048309 510778.0 60.056252 17787.0 63.52586 2867.0 65.03907 14440.0 67.054764 10797.0 68.050041 18702.0 69.057983 4428.0 70.065536 252523.0 71.049606 4571.0 72.055946 34309.0 73.063843 289467.0 74.071663 4044.0 82.390778 3273.0 83.060623 62106.0 84.959953 2969.0 85.063919 5879.0 85.076317 6667.0 86.071533 403199.0 87.079338 330862.0 91.054382 54688.0 95.06044 5359.0 97.076012 3275.0 100.08699 575369.0 105.053307 45895.0 109.06469 10525.0 110.071404 4668.0 112.086906 75556.0 113.059753 5747.0 114.055023 34662.0 119.049202 445215.0 119.068947 563693.0 127.097733 48850.0 128.070557 346352.0 130.086365 16182.0 170.092606 4237.0 171.100952 2885.0 172.108032 67815.0 173.091904 3978.0 187.118896 37323.0 247.15538 103284.0 274.141754 27369.0 290.149292 12607.0 306.168182 331116.0 314.894196 2789.0 320.134521 5932.0 322.16156 11070.0 338.157684 12117.0 352.16095 69795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119887 PEPMASS=350.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 5-{[imino(nitroamino)methyl]amino}-2-[(4-methylphenyl)carbonylamino]pen tanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C15H21N5O5/c1-10-5-7-11(8-6-10)13(21)18-12(14(22)25-2)4-3-9-17-15(16)19-20(23)24/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H3,16,17,19) INCHIAUX=FZTZGUHMZVISAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119887 SCANS=17452 61.00391 419110.0 66.034492 44038.0 66.746986 2762.0 67.029846 25322.0 79.808807 2827.0 82.403023 3953.0 85.942772 3493.0 85.999451 2881768.0 86.053703 2573.0 92.383087 4929.0 93.045891 3102.0 96.858482 2797.0 103.026131 12628.0 127.170486 2668.0 130.066299 10777.0 134.06105 33371.0 140.331879 2797.0 156.082153 10624.0 158.097534 187778.0 170.751953 2887.0 174.093063 4695.0 176.071198 3245.0 184.088928 4175.0 201.609253 3444.0 208.963165 5928.0 212.119766 15013.0 228.114944 6655.0 256.109406 208315.0 318.120514 33025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119888 PEPMASS=396.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 5-{[imino(nitroamino)methyl]amino}-2-[(4-methylphenyl)carbonylamino]pen tanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C15H21N5O5/c1-10-5-7-11(8-6-10)13(21)18-12(14(22)25-2)4-3-9-17-15(16)19-20(23)24/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H3,16,17,19) INCHIAUX=FZTZGUHMZVISAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119888 SCANS=17453 61.003929 112296.0 61.987949 9936.0 63.441521 2446.0 63.569328 2883.0 64.265419 2542.0 66.034767 9194.0 66.748108 2712.0 67.029694 5483.0 75.63945 2625.0 85.999481 912060.0 103.026588 3139.0 121.438927 2477.0 125.834717 2583.0 129.822845 2440.0 134.061188 5511.0 145.51825 2679.0 158.097748 98757.0 191.946762 3930.0 213.803848 2331.0 256.10965 53709.0 300.558929 3654.0 318.12088 135481.0 318.160767 4697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119889 PEPMASS=374.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-{[imino(nitroamino)methyl]amino}-2-[(4-methylphenyl)carbonylamino]pen tanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCNC(=N)N[N+](=O)[O-])NC(=O)c1ccc(C)cc1 INCHI=InChI=1S/C15H21N5O5/c1-10-5-7-11(8-6-10)13(21)18-12(14(22)25-2)4-3-9-17-15(16)19-20(23)24/h5-8,12H,3-4,9H2,1-2H3,(H,18,21)(H3,16,17,19) INCHIAUX=FZTZGUHMZVISAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119889 SCANS=17454 51.85181 2828.0 54.962559 3046.0 56.965221 3238.0 81.030128 3727.0 92.368019 4171.0 94.036987 3464.0 110.021294 180061.0 119.048637 15891.0 122.068893 406231.0 124.036247 5045.0 130.814377 2568.0 144.054642 3233.0 149.079666 4688.0 150.052689 3446.0 155.442307 2900.0 158.058319 21741.0 166.058716 44460.0 170.057632 6709.0 180.565872 3162.0 184.073837 29083.0 192.073669 5190.0 203.055099 4179.0 209.100891 5329.0 211.911987 5248.0 229.070862 542894.0 242.078568 168752.0 242.100296 2798.0 243.086075 14803.0 256.094116 122171.0 261.060364 42495.0 269.136627 53564.0 270.110626 25147.0 275.075104 20979.0 279.098419 3242.0 286.130432 4015.0 287.136322 101031.0 296.124084 4476.0 310.115997 3605.0 311.12381 162617.0 312.131409 567410.0 313.115997 26343.0 327.142853 55789.0 328.150085 119938.0 330.094971 3290.0 330.141968 392254.0 374.14325 1772590.0 375.154175 3116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119890 PEPMASS=301.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoro-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C(F)(F)F)c2c1 INCHI=InChI=1S/C14H15F3N2O2/c1-8-10(5-6-18-13(20)14(15,16)17)11-7-9(21-2)3-4-12(11)19-8/h3-4,7,19H,5-6H2,1-2H3,(H,18,20) INCHIAUX=IXHCCEUPNCGRLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119890 SCANS=17455 61.92226 3136.0 73.954941 3090.0 80.049843 4848.0 84.95993 3565.0 91.054237 36568.0 94.493118 4011.0 104.28791 3351.0 115.054207 7965.0 117.057747 10211.0 117.069519 28446.0 121.064011 4522.0 128.061752 17058.0 128.218781 3140.0 129.069855 48994.0 130.06514 49337.0 131.072861 26396.0 131.085388 14630.0 132.056763 41975.0 132.080917 33536.0 140.031647 60685.0 141.069977 15064.0 142.064957 4645.0 143.072937 124468.0 143.085281 8220.0 144.080765 103237.0 145.088547 380076.0 146.059814 42815.0 146.072311 7040.0 147.067581 56951.0 147.080414 42868.0 148.075455 5881.0 155.07338 4252.0 156.080612 121601.0 157.088516 587791.0 158.059967 256502.0 158.096207 175369.0 159.06781 5180.0 160.075546 132169.0 160.111694 19109.0 161.083084 51719.0 161.096542 18067.0 162.091644 38865.0 171.080673 24941.0 172.075516 106883.0 173.083405 3066971.0 174.091202 93738.0 175.062103 4372.0 175.094833 122747.0 178.53035 3845.0 187.099487 32537.0 188.106781 6021496.0 209.644775 6350.0 219.093552 4776.0 272.086487 4802.0 284.088623 6565.0 301.115234 2769927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119891 PEPMASS=299.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoro-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C(F)(F)F)c2c1 INCHI=InChI=1S/C14H15F3N2O2/c1-8-10(5-6-18-13(20)14(15,16)17)11-7-9(21-2)3-4-12(11)19-8/h3-4,7,19H,5-6H2,1-2H3,(H,18,20) INCHIAUX=IXHCCEUPNCGRLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119891 SCANS=17456 68.995468 361318.0 80.916786 2401.0 83.62661 2404.0 92.996078 3452.0 96.978477 2459.0 112.001541 222599.0 116.99617 3859.0 118.991783 2588.0 138.017166 3382.0 146.061264 14818.0 174.055969 182727.0 186.056335 12990.0 204.98967 2948.0 207.646973 2619.0 229.097977 118972.0 232.985458 2978.0 244.796707 2934.0 254.984299 2640.0 278.987122 10576.0 298.983398 4754.0 299.065002 48832.0 299.101746 122299.0 299.186646 3657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119892 PEPMASS=300.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoro-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C(F)(F)F)c2c1 INCHI=InChI=1S/C14H15F3N2O2/c1-8-10(5-6-18-13(20)14(15,16)17)11-7-9(21-2)3-4-12(11)19-8/h3-4,7,19H,5-6H2,1-2H3,(H,18,20) INCHIAUX=IXHCCEUPNCGRLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119892 SCANS=17457 67.858681 2813.0 73.954536 4386.0 81.631363 2569.0 89.221817 2557.0 104.28582 3490.0 129.209305 2606.0 131.072784 37140.0 136.212891 3345.0 144.08049 12509.0 150.997559 2822.0 159.067734 229169.0 172.075302 33091.0 174.091232 3667681.0 186.09079 10543.0 187.098648 128088.0 188.106842 6010.0 197.889114 3704.0 285.080872 2933.0 300.106445 156605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119893 PEPMASS=345.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoro-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)C(F)(F)F)c2c1 INCHI=InChI=1S/C14H15F3N2O2/c1-8-10(5-6-18-13(20)14(15,16)17)11-7-9(21-2)3-4-12(11)19-8/h3-4,7,19H,5-6H2,1-2H3,(H,18,20) INCHIAUX=IXHCCEUPNCGRLJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119893 SCANS=17458 56.55479 2096.0 68.995293 22920.0 69.512306 2426.0 92.384483 2672.0 104.293503 2392.0 112.001663 11594.0 118.663048 2713.0 130.99292 9190.0 168.988937 2722.0 192.989548 12330.0 208.745895 2404.0 210.08432 3406.0 210.104736 4376.0 217.578766 2198.0 229.098694 9475.0 252.864349 2301.0 280.982971 165590.0 299.101349 49443.0 304.984039 18575.0 324.99057 9414.0 344.980225 23843.0 558.675537 2663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119894 PEPMASS=366.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C18H15N5O2S/c24-16(19-9-15-20-13-7-3-4-8-14(13)21-15)10-26-18-22-12-6-2-1-5-11(12)17(25)23-18/h1-8H,9-10H2,(H,19,24)(H,20,21)(H,22,23,25) INCHIAUX=FYPLYEPDXWXDRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119894 SCANS=17459 51.02346 4194.0 53.882191 3047.0 65.03846 3245.0 77.039139 12997.0 78.78125 3357.0 87.117767 3245.0 92.048889 6703.0 92.368172 3203.0 99.604233 3640.0 102.00058 7826.0 104.049263 82540.0 104.278282 4578.0 105.033173 18134.0 119.060272 265248.0 120.044243 43650.0 130.052353 4103.0 131.060287 3364330.0 132.044266 2342540.0 133.075745 32783.0 143.060257 6911.0 145.0392 3428.0 145.075562 6467.0 146.071121 1426407.0 147.055222 72675.0 148.086716 1717833.0 150.054764 503624.0 158.071121 7986.0 159.055161 48006.0 160.086868 6545.0 162.00145 24566.0 162.065186 29575.0 170.071106 105141.0 171.05484 17465.0 172.086044 5568.0 174.065826 253307.0 175.0327 22576.0 177.047806 6464.0 177.064804 7757.0 179.027908 4612.0 186.066223 5959.0 188.081497 551441.0 191.027023 671574.0 193.042587 20566.0 203.027481 38777.0 218.037598 42525.0 219.021896 1049399.0 220.053574 59069.0 247.06424 7900.0 247.095963 6687.0 292.117706 34893.0 348.090454 194540.0 349.074921 4714.0 366.101166 1177930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119895 PEPMASS=364.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C18H15N5O2S/c24-16(19-9-15-20-13-7-3-4-8-14(13)21-15)10-26-18-22-12-6-2-1-5-11(12)17(25)23-18/h1-8H,9-10H2,(H,19,24)(H,20,21)(H,22,23,25) INCHIAUX=FYPLYEPDXWXDRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119895 SCANS=17460 51.361259 2488.0 57.975121 18614.0 70.289574 2256.0 71.326073 2148.0 73.958992 2416.0 87.083672 2292.0 87.561157 2282.0 92.384369 2179.0 117.045937 48859.0 130.07811 2951.0 142.041153 3425.0 145.041214 22250.0 146.072525 150541.0 154.343262 2496.0 160.051743 629270.0 160.141556 2702.0 161.035736 3708.0 177.012802 35182.0 189.01239 21486.0 191.028778 25181.0 200.330658 2650.0 217.007309 20951.0 222.363724 2307.0 290.104858 352728.0 295.099487 2664.0 364.087463 71234.0 374.547211 2341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119896 PEPMASS=183.555 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(benzimidazol-2-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1nc2ccccc2[nH]1 INCHI=InChI=1S/C18H15N5O2S/c24-16(19-9-15-20-13-7-3-4-8-14(13)21-15)10-26-18-22-12-6-2-1-5-11(12)17(25)23-18/h1-8H,9-10H2,(H,19,24)(H,20,21)(H,22,23,25) INCHIAUX=FYPLYEPDXWXDRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119896 SCANS=17461 53.26997 2232.0 55.206131 2775.0 55.93483 4842.0 56.942669 72175.0 56.965179 2737.0 72.937447 149232.0 73.937859 9053.0 73.944893 3901.0 74.95314 2742.0 82.386993 2669.0 84.636452 2382.0 84.959869 2869.0 88.932022 11396.0 89.939827 4318.0 90.034012 20299.0 90.947777 65949.0 91.568237 2309.0 91.948219 2957.0 92.049438 6074.0 99.948097 4211.0 101.949837 130939.0 104.049339 37852.0 105.03331 4109.0 106.942467 13475.0 107.950478 9461.0 108.958153 10400.0 113.963631 162601.0 114.966454 5450.0 116.783943 2298.0 117.044327 15719.0 118.942497 5810.0 119.036728 3009.0 119.060318 39042.0 119.960373 69102.0 120.044373 179401.0 121.047836 4687.0 123.080292 5459.0 125.960907 3716.0 130.965973 18406.0 131.060333 747942.0 131.964111 4343.0 131.974304 51387.0 132.044373 320862.0 132.068451 52301.0 132.976425 2848.0 133.047348 13603.0 137.046982 13768.0 137.970825 53378.0 141.958694 36841.0 142.976471 3269.0 145.039642 72810.0 146.023529 10128.0 146.071182 170930.0 147.054855 10344.0 147.075058 5331.0 148.086807 143510.0 148.977127 22804.0 149.09053 5901.0 150.05484 109548.0 150.104919 2502.0 154.989746 9533.0 155.981659 9706.0 158.047424 60727.0 159.053818 4036.0 159.969116 41578.0 160.972427 3608.0 160.986893 13853.0 162.000839 14578.0 163.050018 41280.0 172.08757 2981.0 176.0578 2736.0 178.019333 86613.0 178.036163 5155.0 178.997543 3915.0 179.026611 13894.0 182.983231 2595.0 183.554489 177447.0 184.055847 20360.0 184.074417 4333.0 189.089676 3965.0 191.007904 5561.0 191.027145 132125.0 192.031891 5049.0 218.038132 4916.0 219.021957 290431.0 220.025146 18446.0 220.051788 3512.0 222.069046 39032.0 322.038086 2656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119897 PEPMASS=225.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(2-chloro-5-nitrophenyl)prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+ INCHIAUX=IHTLKLSRRSWIGD-DAFODLJHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119897 SCANS=17462 59.62756 1946.0 65.002907 8809.0 65.998512 2776.0 75.440842 2443.0 77.74395 2320.0 90.03508 3777.0 91.01886 39451.0 96.493828 2205.0 96.851013 2227.0 106.962349 2296.0 116.817078 2308.0 118.030228 19204.0 118.681389 3018.0 119.014023 51873.0 123.001343 16771.0 141.546616 2298.0 141.912994 2564.0 146.025436 2986.0 150.995926 14067.0 154.990799 33858.0 182.001633 146377.0 183.797394 2083.0 200.012482 3120.0 210.298676 2875.0 225.99144 113756.0 226.016815 4172.0 226.059219 13343.0 230.36235 1970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119898 PEPMASS=452.99 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(2-chloro-5-nitrophenyl)prop-2-enoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C9H6ClNO4/c10-8-3-2-7(11(14)15)5-6(8)1-4-9(12)13/h1-5H,(H,12,13)/b4-1+ INCHIAUX=IHTLKLSRRSWIGD-DAFODLJHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119898 SCANS=17463 80.882133 2361.0 91.019051 12231.0 96.058693 2540.0 118.030197 3037.0 119.013641 5984.0 142.895828 2474.0 154.991806 2727.0 182.001389 41863.0 185.444351 3399.0 209.300217 8419.0 225.99118 227205.0 303.233704 4970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119899 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=22395-24-0 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3 INCHIAUX=VSFZYCDPDWSYSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119899 SCANS=17464 55.132938 3672.0 58.960709 6222.0 84.9599 4815.0 91.054199 9432.0 95.049278 8848.0 99.933388 4279.0 102.046379 4146.0 104.262627 5387.0 107.013184 5037.0 108.020416 38573.0 115.472633 3439.0 121.028503 8213.0 121.186493 3689.0 122.036713 9145.0 135.043961 118442.0 145.028473 24640.0 147.043839 8753.0 148.051559 6915.0 149.023483 7540.0 151.038681 122529.0 153.070648 4087.0 154.984909 14429.0 162.068039 8861.0 163.074951 51118.0 165.054886 5347.0 168.041885 6940.0 169.049759 24666.0 170.82756 3643.0 172.087357 3746.0 173.023407 24036.0 176.046692 74150.0 177.055786 7295.0 181.063889 15333.0 183.081207 5793.0 186.833649 4051.0 189.054688 47931.0 199.075928 5836.0 209.059586 38815.0 209.367096 9361.0 211.075958 19787.0 214.09874 4233.0 224.082733 16176.0 225.054016 5327.0 225.093033 5669.0 226.062088 57902.0 227.068954 28066.0 235.074661 24431.0 237.05423 41827.0 239.070389 8361.0 240.077805 657679.0 241.0466 5571.0 241.085144 19374.0 242.091797 6113.0 248.973297 4615.0 251.070236 123011.0 252.079514 29711.0 253.085785 62716.0 254.056839 155327.0 255.065094 137579.0 266.913177 5921.0 267.064026 84825.0 268.07251 69289.0 269.080505 2848162.0 270.088226 259262.0 280.074493 5725.0 281.081116 66915.0 282.052032 91884.0 283.059875 657915.0 284.067596 1332921.0 286.069977 4267.0 295.059601 213140.0 295.098022 7183.0 295.753113 7321.0 297.07547 10545334.0 298.082977 830011.0 298.408844 7103.0 311.092896 4951.0 311.677277 7041.0 313.106537 10216147.0 314.54834 6170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119900 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=22395-24-0 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1 INCHI=InChI=1S/C18H16O5/c1-20-12-5-6-13-14(19)10-16(23-17(13)9-12)11-4-7-15(21-2)18(8-11)22-3/h4-10H,1-3H3 INCHIAUX=VSFZYCDPDWSYSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119900 SCANS=17465 54.435081 2228.0 72.360619 2325.0 76.330727 2503.0 82.387177 2553.0 92.362122 2992.0 105.618698 2319.0 126.039703 2315.0 312.453766 2345.0 335.088654 639543.0 335.218597 264616.0 349.992493 2564.0 350.540863 2544.0 353.099365 21771.0 371.838684 2336.0 376.115173 32292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119901 PEPMASS=178.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119901 SCANS=17466 56.013981 153809.0 59.501591 114655.0 92.367828 187100.0 93.034813 209300.0 121.028511 180950.0 132.045776 656862.0 134.061356 10589200.0 143.086227 136559.0 154.488754 141254.0 178.051224 7688498.0 187.351929 126695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119902 PEPMASS=178.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119902 SCANS=17467 50.462589 2320.0 61.480701 1894.0 73.204079 2061.0 89.005318 1832.0 93.034431 12775.0 102.034897 2194.0 104.279152 1962.0 121.029716 8439.0 121.963211 2672.0 122.959152 3789.0 132.045547 16965.0 134.061218 373909.0 136.198273 2368.0 148.04158 2792.0 149.957535 3902.0 150.953201 3026.0 163.937759 2087.0 178.051086 272217.0 188.415222 2504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119903 PEPMASS=180.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119903 SCANS=17468 51.023659 272892.0 53.039299 2847473.0 55.018608 108833.0 60.523472 68514.0 66.72757 71240.0 73.38752 63761.0 73.932892 74183.0 77.039307 263546.0 81.033798 232807.0 82.376762 81509.0 92.354759 71726.0 95.049599 1253402.0 105.033859 51709044.0 110.85775 63715.0 137.608414 69273.0 157.929901 81538.0 162.056 95178.0 180.066132 292913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119904 PEPMASS=180.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119904 SCANS=17469 50.015579 18306.0 50.420738 2733.0 51.023319 35801.0 53.039051 71338.0 54.965359 2901.0 55.018169 15295.0 56.96526 3998.0 60.986839 3689.0 61.011028 210859.0 73.944473 2678.0 77.038597 62536.0 77.043503 3957.0 78.997307 28225.0 81.033638 75639.0 84.959793 3275.0 95.049171 274509.0 97.00737 60849.0 100.024193 5466.0 101.949806 4191.0 104.025459 6067.0 104.754204 4386.0 105.033417 11602221.0 105.313393 5734.0 134.059189 22778.0 138.999969 20558.0 141.987778 19281.0 156.973816 20715.0 157.010818 327597.0 162.054642 15785.0 174.984741 197003.0 180.026733 11658.0 180.065292 53740.0 198.002182 2977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119905 PEPMASS=202.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119905 SCANS=17470 54.89344 4747.0 66.342537 4484.0 76.441597 6121.0 82.004189 4852.0 89.997833 4673.0 96.826286 5816.0 104.257408 7234.0 112.176498 4915.0 147.949844 5186.0 161.067307 5360.0 179.267792 5567.0 202.047272 171979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119906 PEPMASS=202.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119906 SCANS=17471 54.401508 2160.0 56.965328 3538.0 62.060551 18296.0 67.882027 2074.0 84.959877 29887.0 92.359917 2742.0 102.091164 15798.0 102.970398 2701.0 103.587051 2197.0 104.264526 2420.0 105.033524 2959.0 118.629257 2156.0 133.349991 2460.0 133.361343 2285.0 134.908859 2225.0 157.936478 3358.0 161.012329 2947.0 175.785355 1997.0 178.977127 4793.0 179.02272 4533.0 201.97348 2193.0 201.993759 3817.0 202.047348 99033.0 202.112442 2467.0 202.180374 28157.0 207.58902 2916.0 210.04213 2109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119907 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119907 SCANS=17472 51.151642 2280.0 51.900959 2082.0 54.48056 2061.0 57.707989 2081.0 74.516983 2360.0 82.028633 2054.0 82.388878 2547.0 92.368446 2626.0 105.166138 2158.0 118.638817 2725.0 126.318336 2319.0 134.061249 36858.0 148.039703 2425.0 178.051315 168161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119908 PEPMASS=375.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxymethyl)-4,5,6-trimethoxy-3-hydroisobenzo furan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(COc3ccc4c(c3)OCO4)c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H18O8/c1-21-16-11(7-24-10-4-5-13-14(6-10)27-9-26-13)15-12(8-25-19(15)20)17(22-2)18(16)23-3/h4-6H,7-9H2,1-3H3 INCHIAUX=KOZMMOUBJZDHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119908 SCANS=17473 51.135979 2788.0 53.039009 4157.0 65.035004 2694.0 65.038803 4878.0 67.054398 5272.0 79.054489 30609.0 91.054092 37932.0 93.069748 15393.0 95.048973 15424.0 100.273369 2778.0 103.053909 11668.0 105.069672 23536.0 106.040443 3547.0 107.048897 12803.0 107.085426 7042.0 108.05648 3229.0 109.064598 7149.0 112.490517 3352.0 115.664909 3668.0 118.041618 3232.0 119.048698 24929.0 120.056664 12365.0 121.027763 5338.0 121.064484 30035.0 122.036057 14993.0 123.043922 38432.0 123.080223 6381.0 124.051277 3812.0 129.033142 13752.0 131.05127 3301.0 133.064911 5180.0 134.036118 4207.0 135.043762 37439.0 135.07988 22169.0 136.051712 19995.0 137.05983 12344.0 147.043625 15125.0 148.051697 17032.0 149.059204 53972.0 150.031189 12340.0 150.067291 15670.0 151.038773 99734.0 151.075165 4986.0 152.046097 13554.0 159.043701 6264.0 161.058197 2970.0 163.038589 285680.0 163.074203 13955.0 164.046082 29916.0 165.054489 36008.0 165.090622 4188.0 166.062347 4483.0 175.037811 5717.0 176.046219 25563.0 177.054443 37300.0 178.062637 3531.0 179.03334 36168.0 179.048981 3224.0 179.068863 25524.0 180.040894 6810.0 181.049286 6783.0 191.033844 26558.0 192.041229 82042.0 193.049149 1993854.0 194.055817 20502.0 204.04126 149837.0 207.02858 171330.0 207.063995 104711.0 209.043442 13759.0 209.081055 3406.0 221.044022 33131.0 222.051743 757841.0 225.075912 5152.0 237.075104 2299079.0 255.085892 4876.0 375.103455 15318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119909 PEPMASS=397.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(2H-benzo[3,4-d]1,3-dioxolen-5-yloxymethyl)-4,5,6-trimethoxy-3-hydroisobenzo furan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c(COc3ccc4c(c3)OCO4)c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H18O8/c1-21-16-11(7-24-10-4-5-13-14(6-10)27-9-26-13)15-12(8-25-19(15)20)17(22-2)18(16)23-3/h4-6H,7-9H2,1-3H3 INCHIAUX=KOZMMOUBJZDHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119909 SCANS=17474 58.667961 2448.0 63.2939 2450.0 76.139313 2452.0 104.296066 3024.0 160.012726 195836.0 174.296844 2760.0 190.742783 2549.0 229.046967 24816.0 245.040878 35613.0 246.048706 5930.0 260.06488 104583.0 292.054565 71544.0 339.084442 5197.0 369.092987 3096.0 397.088379 1082675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119910 PEPMASS=337.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methyl-2-oxochromen-7-yl 4-(tert-butyl)benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc12 INCHI=InChI=1S/C21H20O4/c1-13-11-19(22)25-18-12-16(9-10-17(13)18)24-20(23)14-5-7-15(8-6-14)21(2,3)4/h5-12H,1-4H3 INCHIAUX=GEEWFZIZCNGMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119910 SCANS=17475 55.05455 13728.0 57.070271 15482.0 66.314293 2923.0 76.509041 2678.0 78.618919 2462.0 79.054382 3665.0 80.947853 2860.0 91.054237 133367.0 93.06971 18304.0 98.629288 2502.0 103.054024 4821.0 104.297958 3159.0 105.069702 179140.0 115.054024 2913.0 117.069527 6007.0 118.077347 11337.0 131.085876 22788.0 133.101196 17435.0 146.072357 314183.0 150.067184 79820.0 151.111557 27526.0 157.984985 2762.0 161.095734 3098024.0 203.03302 11940.0 221.043121 5813.0 231.17804 3404.0 243.096024 3017.0 291.311584 3372.0 292.929382 2920.0 337.142334 1180536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119911 PEPMASS=359.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methyl-2-oxochromen-7-yl 4-(tert-butyl)benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc12 INCHI=InChI=1S/C21H20O4/c1-13-11-19(22)25-18-12-16(9-10-17(13)18)24-20(23)14-5-7-15(8-6-14)21(2,3)4/h5-12H,1-4H3 INCHIAUX=GEEWFZIZCNGMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119911 SCANS=17476 66.749924 2288.0 68.120277 2263.0 82.407478 3183.0 89.832893 2269.0 119.811951 2549.0 184.939468 2461.0 283.74118 2344.0 359.12439 168870.0 377.134216 13062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119912 PEPMASS=335.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methyl-2-oxochromen-7-yl 4-(tert-butyl)benzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc12 INCHI=InChI=1S/C21H20O4/c1-13-11-19(22)25-18-12-16(9-10-17(13)18)24-20(23)14-5-7-15(8-6-14)21(2,3)4/h5-12H,1-4H3 INCHIAUX=GEEWFZIZCNGMKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119912 SCANS=17477 68.950867 2374.0 90.051491 2233.0 114.009003 2121.0 177.091721 15614.0 201.090912 3619.0 213.331436 2324.0 228.989166 2782.0 231.118011 12707.0 247.149658 9127.0 249.127838 3489.0 275.106873 27364.0 280.534943 2300.0 289.122528 10564.0 291.138428 24031.0 305.081787 3633.0 319.097473 132547.0 334.977234 9808.0 335.128815 307422.0 352.094727 14083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119913 PEPMASS=347.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)15-7-6-12(19)10-16(15)20/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=VFJAYHOMYNXHIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119913 SCANS=17478 75.023514 3232.0 84.98439 26394.0 86.212349 3569.0 86.981056 5155.0 91.054123 24937.0 115.054024 40065.0 116.049133 4120.0 116.061836 5829.0 117.057098 56902.0 117.069603 92821.0 118.065697 5525.0 120.960663 5194.0 122.957993 4916.0 129.069916 22761.0 130.065094 84676.0 131.073593 12578.0 131.085297 79396.0 132.080246 16576.0 136.216293 3712.0 141.069977 64149.0 142.065369 7396.0 143.072891 1532624.0 144.080826 12565.0 145.083099 4222.0 146.097443 4079.0 156.080643 86359.0 157.088455 59713.0 157.582687 3671.0 158.096344 7985591.0 158.611572 3809.0 172.098679 41789.0 172.955246 500563.0 173.960114 5940.0 174.95224 463076.0 215.997559 92095.0 264.926514 3540.0 312.033905 4879.0 330.047028 15582.0 347.072052 252109.0 347.154419 10365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119914 PEPMASS=369.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)15-7-6-12(19)10-16(15)20/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=VFJAYHOMYNXHIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119914 SCANS=17479 61.03196 2580.0 82.398232 2974.0 88.699692 2702.0 90.036377 3039.0 104.288612 3204.0 109.280952 2762.0 123.483772 2258.0 129.485062 2611.0 129.550674 2543.0 131.622574 2562.0 143.072845 17284.0 158.09642 56660.0 159.099808 11917.0 178.719009 2975.0 367.729492 2721.0 368.543549 3940.0 369.052795 2679920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119915 PEPMASS=345.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)15-7-6-12(19)10-16(15)20/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=VFJAYHOMYNXHIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119915 SCANS=17480 56.32077 2016.0 66.761528 2749.0 68.995537 2435.0 77.315788 2796.0 81.40287 2610.0 82.41819 2655.0 88.163887 2561.0 118.684288 3959.0 130.06604 14712.0 130.992859 2997.0 136.24173 2520.0 144.9617 75722.0 154.99324 2993.0 168.989456 3130.0 187.967438 173487.0 188.951599 15849.0 199.08757 215470.0 202.748825 2530.0 266.985443 3010.0 278.98703 4722.0 280.983124 40922.0 304.982971 15019.0 324.989441 10011.0 344.978912 30202.0 345.056519 805804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119916 PEPMASS=391.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)15-7-6-12(19)10-16(15)20/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=VFJAYHOMYNXHIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119916 SCANS=17481 51.776489 2384.0 52.10495 2107.0 52.461269 2266.0 54.21806 2437.0 61.987759 9356.0 68.995132 2732.0 70.968971 2191.0 73.974251 2715.0 90.93293 2932.0 92.995842 4256.0 106.928146 3783.0 107.061432 55456.0 108.064796 16384.0 146.961105 4874.0 150.056305 9100.0 168.990143 2323.0 174.956268 4461.0 187.967926 3254.0 192.989548 4611.0 199.087372 11117.0 204.989227 2916.0 209.197205 4911.0 209.217056 3270.0 213.880493 2357.0 254.986969 9600.0 266.986389 11797.0 286.991211 5036.0 298.71814 2365.0 304.982605 24293.0 345.056549 185993.0 370.975433 15961.0 390.981506 28206.0 391.146881 12970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119917 PEPMASS=189.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peganine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1CCN2Cc3ccccc3N=C12 INCHI=InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2 INCHIAUX=YIICVSCAKJMMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119917 SCANS=17482 68.049942 195838.0 76.796478 22199.0 82.38858 21705.0 91.054581 132043.0 92.365143 26036.0 103.05439 21383.0 104.049026 207090.0 105.639709 19610.0 106.065071 427178.0 116.048798 163821.0 117.057411 312254.0 117.069893 97991.0 118.065086 10360280.0 119.061928 17273.0 129.059372 21164.0 130.065216 366281.0 131.060425 85917.0 131.073151 154830.0 134.060165 32373.0 136.093964 20920.0 142.065262 29460.0 143.060562 367851.0 143.073135 1216663.0 144.080765 1943165.0 146.061203 28073.0 154.065094 1983343.0 155.05864 26485.0 156.067551 178730.0 161.070267 31926.0 169.075897 1403042.0 170.084015 361620.0 171.091644 35647664.0 172.076691 26719.0 188.432404 48336.0 189.102142 80008896.0 189.774338 67300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119918 PEPMASS=189.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peganine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1CCN2Cc3ccccc3N=C12 INCHI=InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2 INCHIAUX=YIICVSCAKJMMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119918 SCANS=17483 58.699139 14127.0 62.620232 15614.0 63.402248 14664.0 66.739502 16867.0 68.049797 172278.0 76.75589 15726.0 77.039574 18857.0 89.038834 21970.0 91.05407 121999.0 104.049026 198516.0 104.282387 18225.0 106.064949 421341.0 115.055061 17177.0 116.04879 176618.0 117.057068 328269.0 117.069641 79347.0 118.064903 9751991.0 125.984169 17486.0 129.044693 21453.0 130.06488 374405.0 131.060135 86885.0 131.072739 166393.0 134.060257 20925.0 143.060181 302518.0 143.072739 1125382.0 144.08049 1958138.0 146.060165 19418.0 154.064819 1973520.0 156.067078 154052.0 161.070206 69993.0 169.075638 1291099.0 170.083542 383902.0 170.513794 18706.0 171.091324 31596018.0 188.094299 62028.0 188.429276 64307.0 189.101776 69126472.0 189.77681 62946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119919 PEPMASS=211.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peganine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1CCN2Cc3ccccc3N=C12 INCHI=InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2 INCHIAUX=YIICVSCAKJMMDJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119919 SCANS=17484 69.3703 2130.0 78.649857 2163.0 84.959938 4263.0 92.376968 3491.0 107.803581 2044.0 153.644989 2188.0 177.980209 3455.0 205.935165 9896.0 211.08342 58320.0 228.953781 2295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119920 PEPMASS=436.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C22H26ClNO6/c1-4-29-8-9-30-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=QWKAHPGKRHHXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119920 SCANS=17485 51.83543 2787.0 66.045677 2711.0 73.949371 3533.0 76.466713 2902.0 102.979103 3097.0 115.585709 2864.0 144.079971 4234.0 150.054443 5193.0 160.075562 254231.0 161.083923 3685.0 162.091431 36306.0 176.070862 5651.0 178.049973 26659.0 185.000046 19244.0 188.070419 375512.0 190.085846 13757.0 193.073029 14109.0 206.081055 3007172.0 234.112228 3989.0 238.086426 5377.0 239.093567 28938.0 240.101395 18647.0 250.086121 14113.0 251.094238 6415.0 260.046387 4388.0 266.081665 23118.0 267.052551 16977.0 267.088348 62122.0 268.096191 48678.0 270.067688 4830.0 275.034912 6483.0 278.138275 1444268.0 279.089081 4913.0 280.096954 7424.0 285.056244 4096.0 286.061768 36409.0 288.040375 7398.0 295.083344 103000.0 296.091309 162613.0 302.057068 86408.0 303.065704 18722.0 310.105103 35432.0 313.047272 4363.0 314.057495 121610.0 316.03595 64415.0 330.052063 68793.0 331.059784 108364.0 346.083466 755970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119921 PEPMASS=434.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C22H26ClNO6/c1-4-29-8-9-30-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=QWKAHPGKRHHXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119921 SCANS=17486 65.002724 3936.0 66.744408 2973.0 68.99791 5042.0 71.428757 2843.0 73.956444 3199.0 77.170013 2796.0 92.997299 3559.0 103.920059 6408.0 118.659058 4141.0 120.04557 4481.0 121.01709 4157.0 130.066025 22403.0 131.038101 3536.0 134.060501 3856.0 136.040283 5301.0 141.982803 1984085.0 144.045898 11584.0 146.06131 33691.0 148.040512 68597.0 149.048523 15229.0 150.054916 4107.0 157.006226 380311.0 158.061096 183947.0 160.076721 106618.0 162.056412 57033.0 164.047943 5377.0 174.056137 57153.0 175.065125 4691.0 176.68779 2983.0 186.056488 35955.0 186.092255 3799.0 188.035309 7017.0 188.071289 4820.0 190.051117 6059.0 191.058914 13392.0 202.051849 3715.0 203.058838 65272.0 204.066727 4957.0 220.081848 3098.0 222.115143 4006.0 223.048859 16033.0 235.048309 54039.0 236.071884 13057.0 237.079819 6043.0 238.05069 15568.0 264.067047 14838.0 265.073975 24456.0 266.08255 4024.0 274.109039 4998.0 274.857269 3460.0 276.124146 273338.0 292.062103 16714.0 293.070038 17607.0 297.901154 5545.0 300.04422 21950.0 302.059113 4721.0 308.095123 4095.0 312.043671 5146.0 314.023224 20539.0 328.038849 36815.0 329.046265 6218.0 344.068756 37943.0 419.111298 4024.0 434.137787 2204475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119922 PEPMASS=458.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C22H26ClNO6/c1-4-29-8-9-30-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=QWKAHPGKRHHXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119922 SCANS=17487 59.196602 2662.0 66.739143 3289.0 67.859657 2737.0 71.243729 2965.0 72.239029 3581.0 73.951332 3093.0 82.393173 3565.0 91.969391 2607.0 92.374001 3020.0 98.150368 2628.0 98.235802 2676.0 104.285522 2645.0 118.64872 3270.0 154.131897 2795.0 247.726135 3064.0 250.687454 2750.0 251.655258 3118.0 458.133484 3248290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119923 PEPMASS=480.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C22H26ClNO6/c1-4-29-8-9-30-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=QWKAHPGKRHHXIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119923 SCANS=17488 60.65237 2484.0 69.566833 2264.0 73.50518 2552.0 74.86953 2401.0 114.157143 2542.0 141.982483 41883.0 145.944962 2399.0 243.069611 2460.0 276.124939 5662.0 421.656952 2524.0 434.137451 65743.0 506.590546 2921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119924 PEPMASS=494.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{4-[(7-methyl-2-oxochromen-4-yl)methy l]piperazinyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(C(F)(F)F)ccc4Cl)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H23ClF3N3O3/c1-15-2-4-18-16(11-23(33)34-21(18)10-15)13-30-6-8-31(9-7-30)14-22(32)29-20-12-17(24(26,27)28)3-5-19(20)25/h2-5,10-12H,6-9,13-14H2,1H3,(H,29,32) INCHIAUX=JHJWCPYUNRSIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119924 SCANS=17489 55.042198 12938.0 56.049961 394351.0 57.057812 14120.0 58.06559 97215.0 68.049911 41503.0 69.045158 24441.0 70.065514 865062.0 72.0448 21150.0 72.081123 82653.0 80.049767 18443.0 81.045036 15635.0 82.05278 181639.0 82.065247 27957.0 83.060654 32134.0 84.068336 33771.0 84.081017 7205.0 85.076408 32871.0 91.054283 17725.0 95.060661 5440.0 96.068237 48188.0 97.07608 2919275.0 97.324654 5113.0 98.083893 141647.0 99.084213 7514.0 99.091652 236494.0 105.069962 14739.0 111.091553 53186.0 112.099312 14669.0 115.054321 22886.0 117.069717 29720.0 118.659767 3923.0 119.085274 6319.0 128.061859 23288.0 129.069702 21996.0 131.085388 25518.0 133.065033 4887.0 141.07019 4315.0 143.085785 15938.0 145.064713 274462.0 145.100861 3927.0 147.080627 20105.0 155.084763 5509.0 159.080338 43393.0 160.052139 5228.0 161.059769 47132.0 171.080582 6536.0 173.059357 29482.0 174.0914 4413.0 175.075546 17899.0 185.059586 4242.0 185.083649 4905.0 186.091248 75219.0 187.074966 27799.0 188.106735 14823.0 198.090042 6857.0 199.074539 5018.0 200.071686 5753.0 200.1064 39761.0 208.013351 17342.0 214.086075 74208.0 216.102158 24680.0 226.085541 24713.0 228.101578 137026.0 256.120331 33400.0 258.136353 13745.0 271.143646 943459.0 319.066742 5034.0 402.222046 4266.0 494.144684 2570217.0 516.501587 3852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119925 PEPMASS=492.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{4-[(7-methyl-2-oxochromen-4-yl)methy l]piperazinyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(C(F)(F)F)ccc4Cl)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H23ClF3N3O3/c1-15-2-4-18-16(11-23(33)34-21(18)10-15)13-30-6-8-31(9-7-30)14-22(32)29-20-12-17(24(26,27)28)3-5-19(20)25/h2-5,10-12H,6-9,13-14H2,1H3,(H,29,32) INCHIAUX=JHJWCPYUNRSIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119925 SCANS=17490 60.045521 2440.0 80.00618 2536.0 80.029694 2102.0 80.119087 2401.0 82.411758 2392.0 92.394432 4740.0 104.30632 3413.0 484.337219 3267.0 492.131042 121926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119926 PEPMASS=516.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-chloro-5-(trifluoromethyl)phenyl]-2-{4-[(7-methyl-2-oxochromen-4-yl)methy l]piperazinyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(C(F)(F)F)ccc4Cl)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H23ClF3N3O3/c1-15-2-4-18-16(11-23(33)34-21(18)10-15)13-30-6-8-31(9-7-30)14-22(32)29-20-12-17(24(26,27)28)3-5-19(20)25/h2-5,10-12H,6-9,13-14H2,1H3,(H,29,32) INCHIAUX=JHJWCPYUNRSIHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119926 SCANS=17491 65.86779 2430.0 66.744713 3240.0 73.954659 3151.0 75.309731 2228.0 81.279114 2226.0 104.28434 2678.0 146.914307 2996.0 150.436859 2629.0 211.922028 2539.0 312.619202 2700.0 336.215912 2464.0 516.126648 217118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119927 PEPMASS=241.157 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EMETINE CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-CKBKHPSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119927 SCANS=17492 53.039188 3831.0 55.0546 14934.0 55.164391 2885.0 56.0499 35756.0 61.280991 2957.0 67.054451 5756.0 68.049767 17718.0 73.953194 2851.0 79.054413 49757.0 80.049423 5218.0 82.065269 19145.0 83.085617 14863.0 84.080849 62753.0 91.054283 39718.0 92.378578 3812.0 93.069847 25444.0 94.065041 14105.0 95.073112 3392.0 96.080566 3278.0 103.05426 39436.0 104.06205 3081.0 104.286919 3095.0 105.069839 110970.0 106.065086 3334.0 107.048958 38416.0 107.085167 5372.0 108.080643 32178.0 109.064377 3149.0 109.088402 3777.0 110.096336 374559.0 111.099693 13569.0 112.111969 5266.0 115.054321 17323.0 117.069687 14256.0 118.041451 17565.0 119.048843 17206.0 119.085358 22202.0 120.05661 14096.0 120.080582 3421.0 121.064781 43245.0 122.072723 5773.0 122.095947 12679.0 124.111992 12608.0 128.061935 6525.0 129.069885 19698.0 131.04895 14636.0 131.074783 2951.0 131.085526 17854.0 132.044449 4074.0 132.05661 12585.0 133.064606 91686.0 134.072617 65458.0 134.096512 4412.0 135.043884 51583.0 135.080353 42513.0 136.112167 14172.0 141.069931 6315.0 142.078079 3321.0 143.049225 7156.0 143.085373 6644.0 144.056595 4883.0 145.064606 16004.0 146.060242 4962.0 146.072403 13251.0 147.067642 16945.0 147.080368 75424.0 148.075562 14433.0 149.059586 20236.0 149.594482 2725.0 150.067398 386586.0 151.075165 61478.0 152.08223 5012.0 154.62439 3279.0 155.085464 4034.0 157.064865 18335.0 158.071381 4044.0 159.065979 11188.0 159.080276 51550.0 160.052032 3776.0 160.075989 22831.0 160.087997 28638.0 161.05925 30710.0 161.082718 4281.0 161.096191 3683.0 162.066574 6536.0 162.09111 14451.0 163.075104 55750.0 163.098724 3237.0 164.069443 4781.0 164.083084 24712.0 165.090851 1059790.0 166.093994 49221.0 169.063751 21990.0 170.072372 19434.0 171.080292 66207.0 172.086838 14415.0 173.059967 24817.0 173.096268 5901.0 174.067825 4583.0 174.090775 5204.0 175.075226 148218.0 176.083496 206431.0 177.077591 12138.0 177.091705 71382.0 178.099289 5269.0 179.108429 8202.0 181.04686 29400.0 183.080322 4442.0 185.09671 10782.0 186.104507 3807.0 187.075287 28045.0 188.082764 16115.0 189.07428 4430.0 189.09256 30063.0 190.099976 198833.0 191.108124 54128.0 192.101517 463084.0 193.105209 27533.0 194.118164 21353.0 199.111877 12058.0 201.090485 58016.0 202.10083 23588.0 203.090729 4535.0 203.106979 13361.0 204.100189 5090.0 205.108643 39992.0 206.1147 3897.0 206.470215 2959.0 209.563263 5132.0 214.100266 8806.0 214.121353 4135.0 215.107407 11442.0 216.629593 11513.0 217.617172 4038.0 217.637863 4957.0 218.11702 18355.0 219.635345 13232.0 220.132355 20322.0 224.62648 19400.0 225.131226 786068.0 225.633011 97432.0 226.643616 16334.0 228.10173 5799.0 229.122101 6293.0 230.118851 20651.0 230.151657 3018.0 231.12587 5079.0 232.136246 13407.0 232.643021 1245737.0 233.144699 166303.0 233.646576 4001.0 241.068069 43223.0 241.156235 221637.0 241.657654 34798.0 242.117813 5754.0 244.132828 17010.0 245.154831 4550.0 246.14827 183351.0 247.151382 15899.0 256.13324 30956.0 258.147552 13823.0 268.169708 6355.0 270.147308 29986.0 272.164673 18763.0 274.179596 142282.0 275.184418 12950.0 284.163361 25636.0 285.169983 29895.0 286.178741 14922.0 288.196594 5144.0 300.195862 34686.0 317.222382 25289.0 406.238434 5488.0 434.231598 20173.0 436.246429 21118.0 450.266479 5422.0 452.27887 145491.0 453.281769 18171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119928 PEPMASS=481.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EMETINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21 INCHI=InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 INCHIAUX=AUVVAXYIELKVAI-CKBKHPSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119928 SCANS=17493 55.05471 49769.0 67.054451 7460.0 79.054443 5133.0 80.049271 4009.0 81.070023 5242.0 82.065163 18854.0 84.08078 7018.0 91.054031 20007.0 92.387527 4102.0 93.069763 5762.0 95.08551 7309.0 103.053528 4676.0 105.069588 24604.0 107.04882 4518.0 107.085358 4227.0 110.096519 4470.0 117.069412 17832.0 119.084732 4873.0 121.064873 37852.0 129.069702 4073.0 130.064621 5016.0 131.072876 23478.0 131.310242 3240.0 133.064346 22637.0 134.072266 5686.0 135.043976 3421.0 135.080383 17830.0 144.056763 3474.0 145.064697 19074.0 146.060349 9694.0 146.072128 59415.0 146.095993 4140.0 147.067398 53662.0 147.080338 23173.0 148.075363 20717.0 149.059464 16057.0 150.067383 73393.0 151.075439 60083.0 157.065262 3691.0 158.072144 14311.0 159.080032 17027.0 160.051941 3604.0 160.074844 12080.0 160.087997 68544.0 161.059692 13069.0 161.082932 36511.0 161.095932 5636.0 162.067017 17370.0 162.09108 74668.0 163.075974 5006.0 163.09877 12911.0 164.070602 2883.0 164.083435 46396.0 165.090866 412549.0 172.088074 7326.0 174.067169 18809.0 174.091309 7771.0 175.075348 7115.0 175.098801 5328.0 176.067688 37362.0 176.085037 52435.0 177.091324 191442.0 178.098358 12800.0 179.092484 15302.0 179.10762 64131.0 188.08313 23604.0 188.105743 7512.0 189.0923 39297.0 190.085388 158401.0 191.09111 16374.0 191.109055 43895.0 192.101608 241840.0 193.122391 4402.0 194.117355 76277.0 197.09613 5838.0 200.105606 3629.0 201.090714 35660.0 202.121216 39834.0 203.107635 38369.0 204.10173 20549.0 205.109329 144420.0 206.117325 59846.0 211.367355 4960.0 212.106705 4144.0 214.120193 22715.0 215.10704 7457.0 216.101486 18752.0 217.109985 16548.0 218.116516 29069.0 220.132736 25333.0 226.134949 6311.0 228.101959 22123.0 228.138153 7233.0 230.117035 199249.0 231.125 48543.0 240.137222 12399.0 242.117371 28801.0 242.15535 4946.0 243.124481 7432.0 244.132599 64420.0 245.152893 5161.0 246.148453 802960.0 256.132721 40476.0 256.164185 5294.0 257.150055 7514.0 258.147888 61218.0 270.147339 37580.0 272.16391 117618.0 274.179352 208008.0 284.163025 14064.0 285.173584 4413.0 286.178894 43561.0 288.193817 6979.0 300.195038 7621.0 404.222504 7511.0 406.237579 13802.0 418.233978 4699.0 434.2323 18077.0 436.248413 41422.0 446.231537 5357.0 448.24707 39610.0 464.276978 53538.0 465.272369 14335.0 479.282471 4529.0 481.305359 2578988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119929 PEPMASS=278.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[5-(2-methylpropyl)-4-oxo(1,3-dioxan-5-yl)]benzamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1(N=C(O)c2ccccc2)COCOC1=O INCHI=InChI=1S/C15H19NO4/c1-11(2)8-15(9-19-10-20-14(15)18)16-13(17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17) INCHIAUX=ZJPYVGCXULFGJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119929 SCANS=17494 50.015701 11994.0 51.023312 32998.0 53.039101 158649.0 53.042179 6055.0 55.018391 6969.0 55.05471 2907.0 55.934872 4870.0 56.049919 4057.0 57.034019 6449.0 58.06562 13651.0 68.050056 6969.0 69.033791 6430.0 69.070129 32083.0 70.065407 4968.0 71.049583 6095.0 71.085991 7354.0 72.044746 371224.0 73.028671 14845.0 75.720551 3026.0 77.038719 42428.0 77.320976 3695.0 79.054573 44355.0 81.033768 46005.0 81.070137 142672.0 82.404861 3090.0 83.085991 10883.0 89.03833 2932.0 91.054466 13087.0 93.069908 5363.0 95.049217 169506.0 97.06469 42498.0 98.096283 32764.0 99.080437 4727.0 99.953712 3115.0 100.039436 47971.0 100.112122 104716.0 104.049423 53904.0 105.033493 6272686.0 109.065147 5000.0 110.096397 26465.0 111.08065 3820.0 112.112129 46712.0 118.06498 17352.0 122.049637 4841.0 122.059914 243811.0 128.106873 451383.0 129.090927 145344.0 136.215652 3641.0 136.226227 3277.0 138.090836 4551.0 145.100983 3928.0 146.059982 17665.0 156.101746 89000.0 157.985748 3426.0 159.445328 3061.0 160.075867 12427.0 174.128128 16241.0 202.122421 149219.0 204.066345 4255.0 211.484406 3715.0 213.922775 5055.0 220.133194 85253.0 222.075851 284004.0 232.13266 63101.0 245.344742 2972.0 248.127853 131678.0 248.157181 5876.0 249.111206 4624.0 250.143143 68973.0 260.127502 14097.0 278.138153 196415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119930 PEPMASS=300.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[5-(2-methylpropyl)-4-oxo(1,3-dioxan-5-yl)]benzamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1(N=C(O)c2ccccc2)COCOC1=O INCHI=InChI=1S/C15H19NO4/c1-11(2)8-15(9-19-10-20-14(15)18)16-13(17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,16,17) INCHIAUX=ZJPYVGCXULFGJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119930 SCANS=17495 56.965309 2944.0 69.125557 2224.0 72.044601 3343.0 79.387253 2423.0 89.073013 2393.0 104.305687 3772.0 105.033577 5143.0 128.106644 10218.0 130.072357 2534.0 145.025818 81324.0 150.088654 2410.0 156.041992 3480.0 164.45874 2290.0 167.067657 5260.0 215.521042 2431.0 240.098221 18566.0 256.131409 3053.0 268.163666 2796.0 270.109863 89117.0 272.125244 21801.0 272.154358 2389.0 300.120239 1707380.0 312.322205 2357.0 318.133148 8349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119931 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-PHENYLALANINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) INCHIAUX=COLNVLDHVKWLRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119931 SCANS=17496 51.023651 39013.0 52.322491 21988.0 67.169258 20978.0 74.024139 37087.0 74.753258 20257.0 77.039238 99003.0 79.054588 1434656.0 80.049927 40232.0 91.054314 757564.0 91.06076 28228.0 93.070107 2652188.0 94.065117 31612.0 103.054337 10846091.0 105.070168 44253.0 107.049263 2258881.0 118.065331 168728.0 119.072693 110235.0 119.742317 47255.0 120.080887 97866552.0 120.420982 64061.0 120.429977 22221.0 121.064484 43860.0 131.049271 2306875.0 148.075424 25811.0 149.059845 762134.0 166.08638 2349480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119932 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-PHENYLALANINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) INCHIAUX=COLNVLDHVKWLRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119932 SCANS=17497 52.683578 2593.0 55.93486 3478.0 56.293819 2666.0 61.010769 4400.0 62.018669 9544.0 63.206409 2625.0 63.445911 2987.0 70.457611 2884.0 71.318497 2139.0 72.936996 5449.0 77.038597 2953.0 78.013367 2605.0 79.021782 9974.0 79.054443 56510.0 82.377701 2808.0 84.959877 25415.0 87.90641 4932.0 87.955856 11146.0 90.947678 3065.0 91.054207 27838.0 93.063591 4267.0 93.069931 97584.0 103.054077 410659.0 104.260529 3354.0 105.070297 4262.0 107.048958 131618.0 119.072906 2951.0 120.080673 6255030.0 131.049026 151694.0 132.924393 4146.0 138.012833 25936.0 142.966736 5791.0 149.059555 45300.0 156.022705 9807.0 166.006805 15636.0 166.086166 135789.0 203.092117 3059.0 346.742126 2929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119933 PEPMASS=188.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-PHENYLALANINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) INCHIAUX=COLNVLDHVKWLRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119933 SCANS=17498 55.93478 2365.0 72.937462 3352.0 78.148087 2353.0 82.40464 2537.0 86.851212 2038.0 88.021523 3598.0 92.382637 1972.0 167.055099 8059.0 188.034637 3952.0 188.068451 25012.0 190.684509 1921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119934 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-PHENYLALANINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) INCHIAUX=COLNVLDHVKWLRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119934 SCANS=17499 53.774109 2213.0 61.997509 2031.0 72.008797 214026.0 87.924957 2314.0 92.394203 2877.0 103.055481 3331.0 103.920319 4994.0 116.929047 2970.0 118.066757 3678.0 119.050102 24204.0 146.061203 3673.0 147.045273 504990.0 164.071869 323549.0 164.895493 3993.0 165.041687 2502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119935 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-PHENYLALANINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) INCHIAUX=COLNVLDHVKWLRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119935 SCANS=17500 53.342781 1965.0 58.112358 2168.0 61.98785 3950.0 72.008827 32920.0 86.933411 1954.0 92.369453 2432.0 119.050262 3116.0 122.475967 2103.0 136.932388 9472.0 145.377029 2521.0 147.045395 72869.0 153.579849 1845.0 164.071777 39921.0 183.914368 2112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119936 PEPMASS=365.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(5,6,7,8,9-pentahydro-4aH-carbazol-3-ylmethyl)carboxam ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1 INCHI=InChI=1S/C22H24N2O3/c1-26-16-10-15(11-17(12-16)27-2)22(25)23-13-14-7-8-21-19(9-14)18-5-3-4-6-20(18)24-21/h7-12,24H,3-6,13H2,1-2H3,(H,23,25) INCHIAUX=XOZBTZNDHNCLEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119936 SCANS=17501 55.44688 3038.0 56.96497 4182.0 67.233063 2769.0 80.505783 3194.0 84.765503 3389.0 84.959824 13291.0 98.842033 2930.0 99.043983 15174.0 108.056702 3450.0 109.064728 19112.0 110.067963 3821.0 117.426117 3253.0 117.447594 3481.0 121.064453 3661.0 122.03611 20034.0 125.059799 4447.0 130.065353 5949.0 138.066956 7229.0 143.073441 4087.0 151.075165 28089.0 154.065018 6271.0 155.070282 48126.0 156.080795 740280.0 157.999908 2966.0 165.054581 90607.0 166.059448 6894.0 168.080536 5883.0 169.08873 52348.0 172.111725 61743.0 173.115997 3423.0 182.096527 45189.0 183.105377 25092.0 183.466949 3468.0 184.112061 6951563.0 194.081512 13350.0 199.122543 14196.0 200.125595 13325.0 365.091827 3410.0 365.182281 57689.0 365.231049 15747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119937 PEPMASS=387.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(5,6,7,8,9-pentahydro-4aH-carbazol-3-ylmethyl)carboxam ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1 INCHI=InChI=1S/C22H24N2O3/c1-26-16-10-15(11-17(12-16)27-2)22(25)23-13-14-7-8-21-19(9-14)18-5-3-4-6-20(18)24-21/h7-12,24H,3-6,13H2,1-2H3,(H,23,25) INCHIAUX=XOZBTZNDHNCLEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119937 SCANS=17502 55.85075 2397.0 56.965179 18967.0 61.018879 2724.0 64.384209 2733.0 65.056923 2519.0 84.959747 3318.0 92.389076 3631.0 98.975052 3777.0 104.296082 3637.0 107.085587 3613.0 118.673752 2415.0 119.085457 13199.0 135.080856 3320.0 136.228256 2827.0 143.001755 3019.0 156.080658 3455.0 161.011688 3461.0 165.597015 2784.0 175.015884 4795.0 177.034149 4718.0 178.040726 2832.0 184.111969 49195.0 189.562973 2965.0 190.041916 17523.0 204.063095 11635.0 206.094513 12263.0 232.050568 3507.0 233.047531 5364.0 234.424774 2698.0 241.055206 3887.0 252.56456 3749.0 299.589081 6351.0 331.130127 4473.0 387.16748 2569488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119938 PEPMASS=409.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(5,6,7,8,9-pentahydro-4aH-carbazol-3-ylmethyl)carboxam ide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NCc2ccc3[nH]c4c(c3c2)CCCC4)c1 INCHI=InChI=1S/C22H24N2O3/c1-26-16-10-15(11-17(12-16)27-2)22(25)23-13-14-7-8-21-19(9-14)18-5-3-4-6-20(18)24-21/h7-12,24H,3-6,13H2,1-2H3,(H,23,25) INCHIAUX=XOZBTZNDHNCLEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119938 SCANS=17503 50.772091 2357.0 66.620369 2506.0 67.10421 2206.0 68.995796 2850.0 71.916946 2459.0 92.995796 4080.0 100.642632 2739.0 118.670486 2633.0 129.880295 2694.0 130.4505 2115.0 176.597427 2425.0 176.803452 2326.0 180.066711 11257.0 189.981613 2658.0 215.600082 2891.0 246.807129 2718.0 278.916229 2767.0 304.983124 29293.0 324.988708 9087.0 342.980164 3136.0 361.507904 2873.0 363.17041 11241.0 408.971588 19459.0 409.140015 18926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119939 PEPMASS=431.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(2-chloro-4-fluorophenyl)methyl]piperazinyl}methyl)-6-ethoxychromen-2-o ne CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4Cl)CC3)c2c1 INCHI=InChI=1S/C23H24ClFN2O3/c1-2-29-19-5-6-22-20(13-19)17(11-23(28)30-22)15-27-9-7-26(8-10-27)14-16-3-4-18(25)12-21(16)24/h3-6,11-13H,2,7-10,14-15H2,1H3 INCHIAUX=RWGICQVVLVXCMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119939 SCANS=17504 54.20673 3708.0 56.05003 93716.0 57.01413 6214.0 57.057869 5821.0 57.457569 3702.0 57.580219 4838.0 58.065689 36961.0 60.53196 3732.0 64.491943 3893.0 68.049927 10522.0 69.045303 7092.0 70.065453 18838.0 71.060631 6776.0 71.07325 5069.0 71.859383 3883.0 73.947884 4715.0 81.014252 4232.0 82.065269 35666.0 83.029297 48169.0 83.060669 976053.0 84.037323 7784.0 84.068443 337331.0 85.076271 132776.0 86.084061 8152.0 87.092087 8098.0 92.371521 6451.0 97.044731 6158.0 97.076172 286361.0 98.083862 5258.0 99.091766 17186.0 103.054588 4628.0 104.279221 5040.0 107.029121 217103.0 107.037079 8555.0 107.048828 4848.0 108.037247 54174.0 109.028603 8774.0 115.054329 5310.0 116.990341 47770.0 119.049057 18527.0 121.06459 5130.0 122.999222 6672.0 125.015358 5044.0 131.049255 5658.0 133.064667 28479.0 136.054993 10049.0 136.20488 5084.0 137.059921 6977.0 140.027023 6563.0 140.569122 5152.0 142.564865 6761.0 143.00592 14811315.0 143.448883 7964.0 145.002899 6451.0 145.063736 6134.0 147.043869 100252.0 148.051849 31806.0 149.061096 7159.0 150.069 4508.0 156.013367 9653.0 160.051483 5194.0 161.060226 32773.0 161.096878 16856.0 162.069946 8573.0 164.071625 5401.0 165.054214 8504.0 166.041077 6159.0 167.121475 5453.0 168.057617 18896.0 172.032852 17298.0 174.031235 9237.0 175.038925 10189.0 175.075668 142969.0 176.047852 32592.0 182.017532 5206.0 184.032242 36941.0 186.048004 214795.0 188.067856 5262.0 189.052139 4692.0 189.092178 75230.0 190.086227 9067.0 191.069946 19450.0 193.113052 70042.0 200.070892 8575.0 202.06218 18844.0 203.072479 31038.0 203.090195 6331.0 204.078354 38095.0 204.101501 27806.0 205.089203 5118.0 205.306229 4601.0 207.069916 7922.0 208.07608 9401.0 215.05658 5486.0 216.063156 14892.0 216.101181 8023.0 218.080307 14883.0 218.117584 118461.0 227.072998 20230.0 228.082809 5644.0 230.080963 8914.0 231.08931 7036.0 231.114075 5012.0 232.096985 20783.0 233.104904 21809.0 244.095795 47898.0 246.112198 392457.0 256.093262 4344.0 258.110596 6684.0 259.107697 4875.0 259.142456 15611.0 285.121948 6102.0 287.102325 7355.0 287.138641 205780.0 288.146576 163316.0 411.145081 37519.0 431.152832 6089614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119940 PEPMASS=251.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3aR)-(+)-Sclareolide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12 INCHI=InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11?,12?,15-,16?/m0/s1 INCHIAUX=IMKJGXCIJJXALX-WYDTTWCOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119940 SCANS=17505 53.03923 5468.0 55.054699 86137.0 57.070339 108340.0 59.049671 20190.0 61.24844 2940.0 65.039124 3395.0 67.054604 240557.0 67.291641 2792.0 69.033913 6785.0 69.070236 325460.0 71.049316 14763.0 71.085854 19510.0 72.937973 3384.0 79.054466 96817.0 81.070107 571262.0 83.049263 4451.0 83.085747 155198.0 85.065048 49564.0 85.101181 25697.0 91.054153 47404.0 92.377419 3327.0 93.069946 364238.0 95.085587 1127973.0 97.064743 34105.0 97.101173 120030.0 98.984138 29491.0 99.080177 22334.0 100.989342 3094.0 105.069847 69012.0 106.722557 3253.0 107.085442 588281.0 109.06514 22862.0 109.101143 896478.0 111.080498 35400.0 111.116676 30786.0 113.963676 3659.0 115.075394 3919.0 117.06971 11852.0 119.085426 175153.0 119.094994 6540.0 121.064346 28218.0 121.101112 666246.0 123.080254 30156.0 123.116707 238586.0 125.096138 13749.0 125.132202 6949.0 127.075119 18919.0 131.085388 27640.0 133.101044 78517.0 135.080383 20859.0 135.116714 580124.0 136.213058 4325.0 137.095947 34296.0 137.13237 193573.0 139.075241 58555.0 141.091339 23568.0 145.101028 52519.0 147.116562 33587.0 149.095703 27417.0 149.132446 186914.0 149.142792 3993.0 151.111252 21952.0 151.148148 4708.0 153.09079 74116.0 155.106644 42973.0 159.116684 93489.0 161.131866 19902.0 163.111588 31109.0 163.148102 17586.0 167.106705 55182.0 169.12294 23597.0 173.132462 58702.0 175.147964 36345.0 177.127167 43626.0 181.122101 66870.0 187.148254 5333.0 189.163574 159465.0 191.17923 2408212.0 195.137619 67749.0 205.194809 11615.0 215.155685 6816.0 215.179245 205208.0 233.189682 608287.0 237.963547 3126.0 245.852676 3906.0 251.200211 1145395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119941 PEPMASS=233.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3aR)-(+)-Sclareolide CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12 INCHI=InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11?,12?,15-,16?/m0/s1 INCHIAUX=IMKJGXCIJJXALX-WYDTTWCOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119941 SCANS=17506 53.002769 3663.0 53.038849 3737.0 55.054649 31665.0 56.965191 14340.0 57.070309 45969.0 59.049412 3928.0 61.84473 2473.0 66.351791 3239.0 67.054611 118508.0 69.033836 32080.0 69.070236 149596.0 71.049553 10984.0 71.085991 3358.0 79.054512 60209.0 81.070107 176841.0 82.398102 2905.0 83.049377 13981.0 83.085709 59195.0 85.064919 5925.0 91.054314 56584.0 93.069962 162369.0 95.085541 424121.0 97.064774 44157.0 97.101051 15371.0 104.288719 3812.0 105.069801 163810.0 107.049141 19016.0 107.085403 269630.0 109.064636 28214.0 109.101097 261109.0 111.080292 93058.0 117.069748 37549.0 119.085449 626075.0 119.688232 3066.0 121.064629 234298.0 121.101059 215116.0 123.011887 3733.0 123.080292 55251.0 123.116676 78850.0 125.095886 30679.0 129.069687 6602.0 130.077576 12211.0 131.08548 112595.0 133.101074 219181.0 135.080368 36461.0 135.116699 146316.0 137.095749 33701.0 137.132538 18322.0 139.112015 3646.0 143.08609 5727.0 144.093567 21932.0 145.101105 201674.0 146.108978 5917.0 147.116669 87170.0 149.095749 29229.0 149.13237 102591.0 151.111603 16396.0 157.100723 10794.0 158.108551 10023.0 159.116714 323811.0 160.124557 11235.0 161.132553 53988.0 163.11174 50546.0 163.147842 42622.0 164.119232 5145.0 165.127487 19539.0 171.116837 6780.0 173.132294 175297.0 175.147995 142107.0 177.12709 88746.0 185.132309 11040.0 187.148026 52635.0 189.163483 350674.0 189.40921 3179.0 191.14296 116166.0 191.178894 138207.0 200.155441 5253.0 205.157608 4360.0 205.194962 16981.0 213.163315 3766.0 215.179184 536844.0 233.189651 1167718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119942 PEPMASS=355.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(indol-3-ylcarbonylamino)-4,5-dimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)cc1N=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H18N2O5/c1-24-16-8-12(19(23)26-3)15(9-17(16)25-2)21-18(22)13-10-20-14-7-5-4-6-11(13)14/h4-10,20H,1-3H3,(H,21,22) INCHIAUX=HMIYYBDQYHLTOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119942 SCANS=17507 52.26199 2839.0 65.038986 27528.0 75.034523 2633.0 89.038597 24181.0 90.41571 2694.0 92.04985 5127.0 93.0336 5736.0 104.292351 2607.0 111.043266 3596.0 116.04937 123063.0 118.663429 2691.0 120.044167 3305.0 120.941963 3066.0 132.044022 16025.0 144.044266 3210941.0 150.055359 2913.0 152.070541 5002.0 157.074677 3328.0 180.065598 34291.0 193.096848 2719.0 206.044266 4217.0 211.083481 2838.0 212.089401 4127.0 218.868759 10380.0 239.087723 2619.0 308.900482 4913.0 323.10321 22002.0 355.246002 23272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119943 PEPMASS=353.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-(indol-3-ylcarbonylamino)-4,5-dimethoxybenzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)cc1N=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H18N2O5/c1-24-16-8-12(19(23)26-3)15(9-17(16)25-2)21-18(22)13-10-20-14-7-5-4-6-11(13)14/h4-10,20H,1-3H3,(H,21,22) INCHIAUX=HMIYYBDQYHLTOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119943 SCANS=17508 50.199821 2979.0 66.034126 3000.0 68.965401 2573.0 76.629936 2842.0 87.924789 3876.0 94.029518 6284.0 102.948341 3974.0 103.919197 4277.0 104.312843 3442.0 108.045036 11753.0 116.050484 315342.0 118.690224 2887.0 120.961906 9846.0 121.016548 15390.0 123.008728 10317.0 125.011681 21213.0 136.00386 5338.0 136.040161 174582.0 142.991531 2810.0 146.938522 5699.0 148.956512 3391.0 150.05603 3233.0 152.034775 35520.0 153.006485 26993.0 165.006195 70653.0 177.067215 3533.0 180.029984 1171979.0 190.92717 3077.0 195.053421 1029633.0 210.076996 105254.0 216.989517 14017.0 246.836487 2750.0 266.984924 25304.0 329.692291 3477.0 332.978394 16661.0 338.089539 35607.0 353.114105 1035538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119944 PEPMASS=377.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(indol-3-ylcarbonylamino)-4,5-dimethoxybenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)cc1N=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H18N2O5/c1-24-16-8-12(19(23)26-3)15(9-17(16)25-2)21-18(22)13-10-20-14-7-5-4-6-11(13)14/h4-10,20H,1-3H3,(H,21,22) INCHIAUX=HMIYYBDQYHLTOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119944 SCANS=17509 56.642651 2571.0 59.43438 2338.0 73.056099 2571.0 152.234985 2943.0 157.97699 2730.0 290.302734 3168.0 377.11026 1626499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119945 PEPMASS=389.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-(indol-3-ylcarbonylamino)-4,5-dimethoxybenzoate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)cc1N=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C19H18N2O5/c1-24-16-8-12(19(23)26-3)15(9-17(16)25-2)21-18(22)13-10-20-14-7-5-4-6-11(13)14/h4-10,20H,1-3H3,(H,21,22) INCHIAUX=HMIYYBDQYHLTOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119945 SCANS=17510 55.462231 2122.0 66.754677 2494.0 68.995461 2532.0 73.968338 2563.0 80.901947 2357.0 81.809517 2114.0 100.718536 2293.0 116.050743 10949.0 132.761734 2476.0 136.039673 3031.0 152.035843 2301.0 178.820114 2658.0 180.029968 44294.0 185.584381 2230.0 195.053162 60801.0 195.071823 3095.0 208.487396 11262.0 209.020096 2827.0 216.990189 2791.0 254.986847 5090.0 282.98233 4348.0 304.982819 31572.0 324.990112 3789.0 340.163116 3254.0 353.113556 60855.0 388.985809 4950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119946 PEPMASS=282.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-Methyladenosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119946 SCANS=17511 55.018639 1267670.0 57.034271 2047186.0 57.04549 862729.0 61.019451 156185.0 61.028999 222514.0 66.728119 199485.0 67.321167 160063.0 69.034187 1035800.0 71.013527 894653.0 73.028976 883037.0 85.028976 1521882.0 87.044388 155508.0 90.019913 157362.0 94.040314 1995789.0 97.028847 676530.0 98.355858 166774.0 112.050781 234323.0 115.03904 303907.0 123.066704 985136.0 131.84671 154798.0 133.050247 733500.0 135.053955 272300.0 135.406952 165859.0 140.470352 151681.0 148.061493 204480.0 150.077438 166818208.0 174.753647 160368.0 282.119232 27713780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119947 PEPMASS=304.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-Methyladenosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119947 SCANS=17512 56.0453 5005.0 60.529911 4576.0 72.937569 6299.0 80.361343 3803.0 113.864998 3997.0 118.105164 4137.0 180.887863 24142.0 197.89064 25794.0 208.883026 57898.0 215.900543 15332.0 226.893555 97905.0 280.867279 85558.0 298.878357 7316.0 304.101227 1389530.0 352.593201 4369.0 366.791718 4316.0 430.182953 4133.0 464.190277 5047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119948 PEPMASS=316.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-Methyladenosine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119948 SCANS=17513 50.66135 2048.0 77.173126 2220.0 92.382263 3616.0 104.288353 3413.0 104.506737 2247.0 118.653214 3069.0 123.107674 2177.0 148.063065 5805.0 157.976105 2705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119949 PEPMASS=280.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-Methyladenosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N INCHI=InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 INCHIAUX=GFYLSDSUCHVORB-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119949 SCANS=17514 65.006073 2519.0 92.024681 10920.0 105.120918 2278.0 106.028313 33485.0 121.051643 3188.0 129.407883 2429.0 132.030777 5123.0 133.039108 206993.0 146.046677 15656.0 148.062637 1820829.0 148.673309 2634.0 184.844101 2161.0 279.854706 3612.0 280.105164 55546.0 292.748932 2351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119950 PEPMASS=148.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Methyloxindole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(O)=Nc2ccccc21 INCHI=InChI=1S/C9H9NO/c1-6-7-4-2-3-5-8(7)10-9(6)11/h2-6H,1H3,(H,10,11) INCHIAUX=BBZCPUCZKLTAJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119950 SCANS=17515 53.039391 139572.0 54.583061 113046.0 56.273159 129687.0 60.645599 111296.0 68.373589 121152.0 79.054832 931467.0 82.382477 137301.0 87.760246 136394.0 103.054764 5039926.0 105.033981 7274435.0 118.065933 516442.0 120.081146 10760622.0 130.065384 12499363.0 131.049545 166434.0 133.052444 9927914.0 148.075836 43995120.0 156.336502 155017.0 157.933762 128540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119951 PEPMASS=447.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119951 SCANS=17516 57.709499 3170.0 67.018402 6451.0 68.99778 20906.0 72.79866 3389.0 79.054688 7512.0 85.029053 5718.0 91.133202 3731.0 102.194992 3297.0 103.054466 18059.0 105.070091 21772.0 107.049133 39626.0 111.007713 7453.0 118.041344 128587.0 119.049088 6077.0 121.028709 22609.0 121.06498 4027.0 123.044083 251375.0 124.015457 72597.0 131.049423 7403.0 132.057526 4021.0 133.064835 64486.0 133.074738 5664.0 135.04335 5798.0 139.039352 27240.0 141.070221 4503.0 145.064606 7294.0 149.023422 272113.0 150.791901 3991.0 152.010422 190856.0 152.609802 3261.0 153.018234 178898.0 153.070557 3688.0 153.154221 4007.0 157.974396 3515.0 158.036224 56435.0 159.042725 5379.0 161.060379 6237.0 161.096085 3663.0 163.038971 15106.0 167.033722 7995.0 168.05658 3280.0 169.065155 13382.0 170.020996 559027.0 173.06041 7509.0 179.034088 92170.0 183.080597 15333.0 186.068283 19913.0 187.074738 12506.0 196.05159 5192.0 197.059647 59309.0 198.067703 5959.0 200.047226 4298.0 201.054276 32648.0 201.090378 5130.0 211.038956 5187.0 211.075104 7892.0 213.054504 141734.0 214.063202 34211.0 215.069519 13860.0 216.042938 4394.0 224.046097 5030.0 225.054047 26070.0 226.064056 6031.0 229.085907 530865.0 239.069473 5266.0 241.04921 42892.0 242.015579 6290.0 242.05719 383454.0 252.041595 66329.0 253.049469 411151.0 255.065353 15986.0 257.080444 45704.0 261.076477 7649.0 267.062592 5064.0 269.044189 338206.0 270.052032 828614.0 274.046844 5207.0 285.075531 7505613.0 290.703125 4017.0 447.124237 13723.0 452.009064 3878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119952 PEPMASS=491.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119952 SCANS=17517 53.296169 2774.0 89.272499 2710.0 92.387619 4046.0 92.394127 2808.0 132.021255 26828.0 135.009567 4152.0 144.31015 2980.0 151.003555 3923.0 180.05809 4393.0 195.045624 3684.0 196.053314 5037.0 211.04039 17987.0 211.321365 4113.0 212.048065 16436.0 223.040268 20081.0 224.047852 36748.0 226.027512 20847.0 239.03476 69963.0 240.042984 46647.0 252.043121 25225.0 267.030457 108176.0 268.038025 1671019.0 281.04599 3556.0 283.061462 1999784.0 305.082153 6056.0 306.453644 3464.0 325.07309 32733.0 445.116028 3517.0 458.255463 3317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119953 PEPMASS=447.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119953 SCANS=17518 54.520481 3597.0 67.018471 7806.0 68.997223 26411.0 69.033943 8636.0 73.94001 4144.0 79.054657 9222.0 82.378899 4012.0 85.028809 7914.0 91.05481 7435.0 95.013268 6004.0 98.322281 4065.0 103.054359 24756.0 104.270554 4710.0 105.070007 37450.0 107.049316 49876.0 111.007599 15758.0 115.054527 5433.0 118.041153 177998.0 119.049179 17733.0 121.028313 27047.0 121.064796 5562.0 123.043953 385208.0 124.015488 116119.0 129.068909 3741.0 131.04892 20386.0 132.020615 4845.0 133.064774 91936.0 135.043869 8937.0 139.038971 40318.0 141.070114 6253.0 145.028305 4225.0 145.064774 14728.0 147.044067 4662.0 149.009293 8558.0 149.023239 420445.0 152.010315 431815.0 153.01799 280220.0 157.943802 4347.0 158.035934 75315.0 159.04184 3985.0 159.080414 5614.0 161.095764 8686.0 163.038651 26029.0 167.033951 9111.0 168.05632 6009.0 169.064606 18905.0 170.020859 635272.0 173.059891 8951.0 178.265732 4158.0 179.033722 131083.0 179.050476 7472.0 183.043335 6618.0 183.080734 17362.0 185.058853 7614.0 186.06778 17856.0 187.075287 15233.0 192.040833 4245.0 197.059341 94004.0 198.06752 7846.0 199.075302 4949.0 200.047684 5506.0 201.055115 37727.0 201.089386 13687.0 211.075394 22640.0 213.054245 170602.0 214.062531 53551.0 215.068909 17216.0 216.04184 4153.0 224.047928 5914.0 225.052994 30815.0 226.061981 22736.0 228.040878 4894.0 229.085663 708714.0 239.070343 8208.0 241.04953 74225.0 242.056946 542997.0 243.064621 6016.0 252.041519 109997.0 253.049118 569909.0 255.064468 21639.0 257.080658 55044.0 261.078857 3812.0 267.063477 6910.0 269.043945 491583.0 270.051819 1219808.0 283.826752 5925.0 285.075348 11428922.0 286.329315 5729.0 447.126282 37407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119954 PEPMASS=491.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119954 SCANS=17519 73.948471 3821.0 92.370163 3879.0 105.505188 2700.0 112.985687 2765.0 132.021759 25951.0 135.008392 12883.0 151.003372 3955.0 180.056595 5078.0 195.045532 6948.0 196.053177 13735.0 200.047958 3237.0 202.123718 3229.0 211.039932 25439.0 212.047745 18028.0 223.039795 17982.0 224.047913 44954.0 226.028564 23753.0 239.035294 84332.0 240.042786 45605.0 252.043274 31687.0 264.045715 4381.0 267.029938 118249.0 267.061401 4427.0 268.037842 2045045.0 282.052551 5188.0 283.06134 2525475.0 290.058685 3866.0 325.071655 34302.0 445.116669 6149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119955 PEPMASS=481.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119955 SCANS=17520 53.60503 2234.0 64.178917 2405.0 82.41066 2747.0 84.252876 2398.0 101.947456 2285.0 107.4132 2707.0 121.604759 2621.0 132.022171 4857.0 158.716156 2618.0 161.275833 2982.0 211.040955 3104.0 223.040894 3325.0 224.048843 4892.0 226.024963 3860.0 239.03627 22343.0 240.043304 10396.0 243.774017 2783.0 266.998932 4467.0 267.028625 31973.0 268.037933 388625.0 283.06134 544873.0 338.137451 2713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119956 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119956 SCANS=17521 53.601269 3546.0 59.013649 5694.0 60.046471 3662.0 63.023899 5382.0 65.003326 4582.0 71.013672 6180.0 75.120743 3987.0 82.411217 4523.0 89.024742 4619.0 91.019073 9356.0 101.024658 8079.0 107.014343 9349.0 121.029991 5189.0 126.397552 4554.0 132.021744 217126.0 132.032806 7818.0 134.037903 7379.0 135.009216 59286.0 151.003647 79050.0 153.019196 34727.0 154.04306 6034.0 167.050812 8714.0 170.038635 6370.0 171.045731 6293.0 180.057724 43118.0 182.038101 4337.0 183.046448 4286.0 184.052643 26939.0 194.427353 4359.0 195.04509 63007.0 195.082718 4389.0 196.053314 71001.0 197.061142 5415.0 198.032303 16384.0 199.039642 7034.0 200.048157 28332.0 207.762253 17574.0 207.785843 6399.0 208.053772 8777.0 211.040222 194978.0 212.047791 108349.0 215.071808 18803.0 223.0401 171652.0 224.047958 269973.0 225.055481 4625.0 226.027481 131231.0 236.048462 4339.0 237.057343 6809.0 239.035141 603647.0 240.042938 285473.0 250.029144 12667.0 251.034775 8782.0 252.043106 116471.0 252.07019 6943.0 253.049652 8494.0 254.058136 15729.0 255.067123 7071.0 267.030212 761310.0 268.037994 6776051.0 280.037476 8555.0 281.045837 19432.0 281.814972 4521.0 282.055908 17106.0 283.06134 6982487.0 285.077057 20561.0 290.058258 18587.0 295.064545 13795.0 297.077209 33423.0 300.064392 6115.0 305.082245 25970.0 311.055908 9050.0 325.072083 110078.0 435.046936 4802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119957 PEPMASS=469.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119957 SCANS=17522 50.34108 2775.0 63.02404 2558.0 73.060913 2382.0 74.738983 2465.0 120.863968 2952.0 125.612061 2453.0 148.936859 3205.0 181.374191 3223.0 185.04187 15542.0 195.009033 2637.0 214.744614 3083.0 227.454895 2575.0 307.057281 483418.0 325.065094 3524.0 343.065765 10942.0 348.084106 4486.0 361.076782 5186.0 371.421173 2597.0 407.946899 2746.0 459.969177 2751.0 469.109955 855843.0 487.121246 4736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119958 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119958 SCANS=17523 56.331921 3008.0 66.738319 3541.0 68.99778 5658.0 71.013359 4235.0 89.906418 3246.0 91.018623 6139.0 101.02462 3351.0 107.013329 4260.0 132.021805 121591.0 135.008911 53660.0 147.046127 4401.0 151.003601 42227.0 153.019852 14039.0 154.042404 7985.0 167.0504 4996.0 171.045288 4807.0 180.058548 37964.0 180.576157 3997.0 183.043121 3522.0 184.053238 14554.0 195.045151 44833.0 196.053009 48689.0 198.031952 7579.0 199.039536 5285.0 200.047943 16730.0 208.053131 7302.0 211.039948 127773.0 212.047714 70349.0 215.071564 4442.0 223.03981 105009.0 224.047897 171739.0 226.027557 85238.0 228.559006 4083.0 239.035172 421079.0 240.043182 184610.0 250.027267 4620.0 251.035706 13704.0 252.043304 82287.0 253.051422 5932.0 254.05751 7490.0 264.043732 6954.0 267.030212 498063.0 267.063141 20456.0 268.038025 4712121.0 269.183228 4499.0 280.036957 5102.0 281.046967 16570.0 282.053772 16997.0 283.061462 4798601.0 285.076263 15462.0 290.058685 13346.0 297.076172 18623.0 305.081909 14950.0 311.055054 6678.0 325.072266 79401.0 349.07135 14774.0 437.632141 3829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119959 PEPMASS=469.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024712 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1 INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3 INCHIAUX=LFEUICHQZGNOHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119959 SCANS=17524 53.106091 2395.0 69.785057 2575.0 79.269913 2389.0 81.560783 2743.0 81.670036 2672.0 92.359779 4465.0 95.107224 2404.0 97.673737 2498.0 104.26902 2441.0 132.191666 2707.0 158.237167 2686.0 185.042328 3015.0 223.9487 2698.0 234.677307 2788.0 258.660553 2473.0 307.057098 154920.0 343.066101 13824.0 361.075226 3748.0 469.10965 311330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119960 PEPMASS=398.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C16H14F3N5O2S/c1-2-24-13-12(14(26)21-8-20-13)23-15(24)27-7-11(25)22-10-6-4-3-5-9(10)16(17,18)19/h3-6,8H,2,7H2,1H3,(H,22,25)(H,20,21,26) INCHIAUX=KFYWLOZRWANOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119960 SCANS=17525 53.264938 2669.0 58.995491 17143.0 63.019032 3079.0 66.896606 2781.0 69.975502 3184.0 95.741188 2804.0 110.035202 7113.0 110.047523 3252.0 124.049843 4726.0 125.016609 3539.0 126.000954 3141.0 126.012192 12842.0 127.035141 12143.0 133.052734 3262.0 136.192413 3976.0 137.045792 268206.0 138.013184 3396.0 140.027405 6290.0 143.027893 3769.0 148.05072 10791.0 149.045624 29719.0 150.034927 11505.0 150.05368 12998.0 150.996078 5019.0 151.061142 41910.0 152.027557 25785.0 153.023224 11233.0 154.006958 50058.0 154.046265 39904.0 161.045837 13281.0 164.070145 11271.0 165.076843 11216.0 167.001877 15635.0 168.009354 12005.0 168.02301 71992.0 169.019165 5392.0 172.017334 7002.0 172.036499 3571.0 174.052322 6180.0 175.061584 111169.0 176.069214 29683.0 177.077667 4045.0 181.017792 1122524.0 182.038528 3297.0 194.025711 4684.0 194.903534 3053.0 195.033417 415143.0 196.041168 11966.0 197.049408 6150.0 201.010956 3597.0 209.012695 47085.0 209.048996 837608.0 214.013199 4473.0 227.059402 3953.0 228.021957 30686.0 237.043823 1656467.0 250.075119 15987.0 255.033539 51498.0 267.03421 5785.0 301.040802 3873.0 310.038971 93710.0 311.02417 17278.0 312.036377 4035.0 338.06958 42834.0 358.076599 77128.0 398.08847 97500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119961 PEPMASS=396.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C16H14F3N5O2S/c1-2-24-13-12(14(26)21-8-20-13)23-15(24)27-7-11(25)22-10-6-4-3-5-9(10)16(17,18)19/h3-6,8H,2,7H2,1H3,(H,22,25)(H,20,21,26) INCHIAUX=KFYWLOZRWANOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119961 SCANS=17526 51.270679 2517.0 56.60643 2743.0 57.97509 23527.0 61.98785 4453.0 65.014107 11862.0 65.114197 2588.0 65.998177 2879.0 78.434021 2933.0 85.252609 2666.0 92.025177 11368.0 92.382599 3640.0 93.045609 45681.0 104.295738 2694.0 118.658623 2880.0 120.287666 2656.0 123.99765 14771.0 135.031311 205098.0 138.984604 3613.0 148.039154 3789.0 151.003265 3313.0 151.062714 13857.0 152.02861 62558.0 160.038437 3134.0 161.047318 15025.0 163.062576 219264.0 165.995483 30023.0 166.044327 3102.0 167.003281 168184.0 173.046783 6402.0 176.070236 4235.0 176.99913 17442.0 178.072906 24903.0 179.003342 320836.0 179.056976 44851.0 193.018738 10786.0 194.026779 527760.0 195.034592 945300.0 199.025101 78488.0 204.009476 10975.0 207.034653 27926.0 209.050095 67414.0 212.776581 2946.0 221.918839 2732.0 232.00499 69697.0 235.029541 96064.0 254.049179 10631.0 292.049286 2989.0 300.089081 5780.0 322.091553 57276.0 353.069733 3275.0 396.074646 349836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119962 PEPMASS=420.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C16H14F3N5O2S/c1-2-24-13-12(14(26)21-8-20-13)23-15(24)27-7-11(25)22-10-6-4-3-5-9(10)16(17,18)19/h3-6,8H,2,7H2,1H3,(H,22,25)(H,20,21,26) INCHIAUX=KFYWLOZRWANOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119962 SCANS=17527 68.98349 3308.0 86.073128 3074.0 118.635323 3283.0 157.951996 3850.0 187.05896 4400.0 191.420151 4078.0 194.585815 3033.0 217.015381 29644.0 218.023117 124384.0 228.022491 5484.0 255.033203 28166.0 267.031708 3312.0 285.178619 3068.0 296.4552 3120.0 310.038727 151240.0 311.025055 5129.0 332.019989 43419.0 338.069916 43695.0 360.052277 183041.0 380.058197 553413.0 400.064545 33673.0 420.070648 5355922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119963 PEPMASS=793.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C16H14F3N5O2S/c1-2-24-13-12(14(26)21-8-20-13)23-15(24)27-7-11(25)22-10-6-4-3-5-9(10)16(17,18)19/h3-6,8H,2,7H2,1H3,(H,22,25)(H,20,21,26) INCHIAUX=KFYWLOZRWANOHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119963 SCANS=17528 55.811409 3119.0 60.462078 2900.0 66.741074 3929.0 73.953499 4306.0 78.240227 3528.0 82.396057 4210.0 92.378487 3334.0 135.03096 14735.0 136.205536 4457.0 154.395462 4252.0 163.061752 10248.0 167.003235 7553.0 168.327881 3343.0 179.00354 21001.0 194.026855 41828.0 195.034149 73162.0 199.025314 4420.0 273.706116 3068.0 396.075134 92513.0 764.139221 3481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119964 PEPMASS=236.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methoxy-3-nitrochromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO6/c1-16-5-2-3-6-7(4-5)17-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=XANZFICLJFFUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119964 SCANS=17529 74.81395 2275.0 87.925209 99213.0 99.925972 3464.0 102.948936 82594.0 103.920349 228899.0 104.928146 16711.0 105.936111 20187.0 106.943527 4202.0 115.272614 2672.0 119.915047 10005.0 123.165192 2389.0 123.946701 37096.0 136.215225 2699.0 146.598999 2484.0 146.938782 62778.0 157.973846 3174.0 190.928329 13491.0 236.02034 417810.0 259.859039 2558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119965 PEPMASS=238.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methoxy-3-nitrochromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO6/c1-16-5-2-3-6-7(4-5)17-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=XANZFICLJFFUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119965 SCANS=17530 50.015591 6237.0 50.26701 2488.0 51.020981 2270.0 51.023521 22755.0 53.00272 3505.0 53.039162 40081.0 53.149021 2393.0 55.018139 9784.0 56.965309 2621.0 62.015701 19606.0 63.02346 22186.0 64.01841 13723.0 65.026222 4156.0 65.039093 183580.0 66.046837 18160.0 68.997627 30545.0 69.992851 443119.0 73.692909 3101.0 75.023354 20981.0 77.038986 26195.0 78.034363 28067.0 79.01825 245677.0 81.033524 10814.0 84.959793 2730.0 86.534882 2399.0 89.026321 49256.0 90.034233 22111.0 92.025436 10741.0 92.049347 6129.0 92.367683 2727.0 95.049538 24419.0 96.044273 12549.0 102.033813 36992.0 104.270012 2888.0 106.041473 126787.0 107.012878 282839.0 109.028397 4161.0 117.021049 429010.0 117.030342 14037.0 120.044479 201183.0 120.053627 3349.0 122.035927 13962.0 130.040085 16800.0 133.015518 24574.0 134.036026 3380.0 150.031357 50559.0 152.29129 2865.0 155.021378 4004.0 159.558823 2877.0 168.041672 13387.0 173.384644 2877.0 176.034332 66203.0 182.812653 3008.0 188.37619 2466.0 208.015747 4860.0 208.036636 84879.0 220.024155 1118089.0 238.034653 148165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119966 PEPMASS=260.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-7-methoxy-3-nitrochromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(O)c([N+](=O)[O-])c(=O)oc2c1 INCHI=InChI=1S/C10H7NO6/c1-16-5-2-3-6-7(4-5)17-10(13)8(9(6)12)11(14)15/h2-4,12H,1H3 INCHIAUX=XANZFICLJFFUKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119966 SCANS=17531 59.17326 1953.0 60.80867 2207.0 64.662613 2216.0 68.426064 2235.0 77.103233 2023.0 78.142616 2177.0 92.362793 2267.0 105.017647 2194.0 212.210434 2216.0 212.80275 2526.0 260.016602 181522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119967 PEPMASS=340.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-5-hydroxy-2-methylindole-3-c arboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12 INCHI=InChI=1S/C19H17NO5/c1-11-18(19(22)23-2)14-8-13(21)4-5-15(14)20(11)9-12-3-6-16-17(7-12)25-10-24-16/h3-8,21H,9-10H2,1-2H3 INCHIAUX=QIPMTOONDXOZBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119967 SCANS=17532 50.01564 20875.0 51.020851 8057.0 51.023811 35407.0 55.01812 6884.0 65.038612 11363.0 67.054573 26707.0 77.038673 149688.0 79.054443 808120.0 81.033638 28267.0 95.049187 106027.0 105.03334 369155.0 105.044907 27682.0 107.04921 30603.0 124.040573 5933.0 127.462677 4974.0 130.064529 4725.0 131.073105 4507.0 134.628784 5030.0 134.639984 9524.0 135.043854 23964552.0 135.449707 12779.0 136.047379 17788.0 146.096176 7008.0 158.058594 31723.0 159.068054 47995.0 174.090622 20820.0 180.101715 8183.0 186.054703 26988.0 218.08075 253568.0 308.049194 11517.0 308.09079 833582.0 340.117096 1492904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119968 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119968 SCANS=17533 53.871288 2160.0 56.370201 2470.0 60.551491 2699.0 91.018623 31407.0 92.400589 2815.0 97.797691 2504.0 104.416603 2839.0 131.050018 3250.0 135.008896 35229.0 153.019043 12469.0 157.066208 10311.0 167.086212 4039.0 179.086731 19502.0 181.064697 5912.0 194.054504 2743.0 194.073425 18031.0 195.081696 23217.0 207.081299 70444.0 208.053223 11670.0 208.622818 2632.0 209.060989 5437.0 210.982498 2843.0 221.059601 2689.0 222.068375 124393.0 223.076111 78255.0 230.986221 3840.0 234.29892 2712.0 250.035751 3169.0 250.062958 13961.0 251.071365 2975822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119969 PEPMASS=251.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119969 SCANS=17534 50.687771 2324.0 58.620449 2895.0 82.497421 2414.0 91.018784 53991.0 112.985252 3081.0 114.989578 3303.0 131.049835 10937.0 135.008713 41942.0 149.16745 2962.0 153.018997 14706.0 157.065506 13296.0 160.017059 5311.0 167.086441 15603.0 179.086151 28448.0 180.057709 2807.0 181.065582 14969.0 194.073883 23180.0 195.081024 33917.0 206.07048 4437.0 207.08136 110530.0 208.052444 24639.0 209.059906 9496.0 221.060776 6059.0 222.068069 186011.0 223.076111 102465.0 250.059952 42356.0 251.071259 3831832.0 283.05719 19428.0 307.365845 2756.0 489.75705 3135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119970 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119970 SCANS=17535 51.873791 2403.0 53.31786 2423.0 54.948341 2416.0 55.018311 16704.0 57.19186 2572.0 61.325069 2836.0 65.038803 3075.0 65.722733 2677.0 66.746521 3382.0 67.054733 2606.0 68.997559 36261.0 69.033836 2883.0 73.488449 2331.0 73.497887 2453.0 73.95768 3901.0 81.033768 34682.0 82.404213 3071.0 91.054298 86018.0 98.984047 13341.0 103.054199 10951.0 109.028297 4942.0 115.054169 184659.0 116.061859 11198.0 117.069771 100341.0 119.048943 13741.0 123.0439 22714.0 129.069748 20931.0 132.056427 4790.0 133.027649 3671.0 137.023239 772279.0 140.742279 2682.0 141.069702 31092.0 143.049179 22771.0 147.043961 41085.0 153.069229 15149.0 154.077881 41764.0 155.085281 62522.0 157.064667 5752.0 157.100525 5159.0 165.069946 13699.0 166.077454 5167.0 167.085114 35806.0 168.05603 3136.0 169.063843 4098.0 169.100693 41014.0 178.077469 62981.0 179.066971 5101.0 179.085312 225583.0 181.064377 53905.0 182.072388 429299.0 183.080399 18679.0 195.079666 25889.0 196.088516 4403.0 197.095917 802436.0 207.080566 20405.0 207.095047 3370.0 210.067337 42470.0 211.075424 5710.0 223.076767 4259.0 225.09082 32022.0 234.067871 2678.0 235.074692 12484.0 237.053543 22563.0 238.061005 20592.0 251.069992 3549.0 253.085495 2408935.0 261.870178 2785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119971 PEPMASS=253.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119971 SCANS=17536 54.779888 6283.0 55.018421 90356.0 64.117897 6296.0 65.039017 73431.0 65.544312 6832.0 68.997482 305972.0 69.001579 13060.0 69.03389 31992.0 81.03376 279896.0 81.038803 14304.0 82.392601 8746.0 91.054367 682291.0 95.049698 29448.0 96.020683 43809.0 98.984154 32857.0 101.132683 7504.0 103.054443 61258.0 104.061623 11100.0 104.275513 10051.0 105.033592 35675.0 107.049133 16122.0 109.028732 31793.0 111.00795 9928.0 111.043793 11452.0 115.054237 1473911.0 116.062111 90208.0 117.069809 814823.0 117.083771 9566.0 119.048958 138736.0 121.028488 30496.0 123.044083 177357.0 127.039124 38361.0 128.061829 18680.0 129.069901 126025.0 131.049347 35923.0 132.056686 35413.0 133.028519 74904.0 133.064728 43691.0 137.023392 5814164.0 141.070023 277492.0 142.078568 54190.0 143.049271 120421.0 144.056946 32291.0 147.044067 303837.0 149.0233 45983.0 152.062103 51985.0 153.069885 116752.0 154.077728 346214.0 155.034027 10446.0 155.048309 9027.0 155.085495 408309.0 157.064819 52102.0 157.100937 43009.0 159.04512 10352.0 165.069901 161111.0 166.077866 39385.0 167.085587 281312.0 168.056396 43424.0 169.064484 50033.0 169.086472 12256.0 169.101212 271045.0 170.072372 7342.0 175.038803 41123.0 177.069366 17519.0 178.077637 432938.0 179.08548 1704188.0 180.09285 15518.0 181.064743 405643.0 182.072586 3136338.0 183.080429 139871.0 185.060989 10688.0 185.095764 29562.0 189.069855 29549.0 191.084061 6492.0 193.047821 25987.0 194.0728 50925.0 195.080154 186541.0 196.088257 52733.0 197.096085 6014446.0 200.732239 8488.0 207.080856 222135.0 208.088852 16203.0 209.060394 10435.0 210.067398 822774.0 211.074905 52729.0 212.984879 12193.0 221.060318 14417.0 223.07663 15478.0 224.083038 31629.0 225.090729 273903.0 234.067413 43723.0 235.075226 116162.0 236.083389 10492.0 237.054718 247792.0 238.062073 479132.0 251.070236 44289.0 252.075897 18143.0 253.085617 19605506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119972 PEPMASS=275.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119972 SCANS=17537 59.87188 1971.0 60.403221 1951.0 78.126801 1910.0 79.020714 2525.0 84.959839 4896.0 86.904823 2138.0 104.279427 2290.0 136.177887 2191.0 136.610168 2023.0 234.989151 2377.0 274.969421 2832.0 275.067505 95012.0 275.160828 14421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119973 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119973 SCANS=17538 50.807129 2323.0 52.20509 2402.0 85.633339 2499.0 104.312576 3567.0 141.847549 2379.0 159.027252 2995.0 181.746338 2269.0 200.123077 2560.0 232.297562 2793.0 251.071579 104580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119974 PEPMASS=503.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methylphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O3/c1-10-2-4-11(5-3-10)8-15-16(18)13-7-6-12(17)9-14(13)19-15/h2-9,17H,1H3/b15-8- INCHIAUX=WWQCDLLIKNSZHL-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119974 SCANS=17539 53.777439 2355.0 62.592091 2854.0 63.857449 2666.0 65.323097 2511.0 68.397217 2302.0 92.387802 2509.0 97.592758 2676.0 125.191711 2576.0 130.064301 2650.0 135.992203 3049.0 146.960663 3689.0 165.067841 3106.0 174.956436 2888.0 251.070404 20693.0 256.931183 3035.0 304.913727 4340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119975 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,2',3'-Tetrahydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H INCHIAUX=KQRPHHDERPYSPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119975 SCANS=17540 65.039291 355721.0 67.018463 8048.0 68.997833 32284.0 69.030273 14761.0 69.034264 308545.0 71.013359 11846.0 75.023621 38589.0 77.039383 43291.0 79.01873 75014.0 81.034302 37810.0 85.029297 164076.0 91.018799 74060.0 93.034531 945034.0 95.013878 376691.0 95.050217 530697.0 95.057266 13815.0 97.02948 186003.0 105.034599 285671.0 107.013748 216960.0 108.021729 486961.0 108.030052 17728.0 109.029503 697576.0 113.024567 14344.0 121.029541 3375317.0 123.008774 299394.0 123.044907 51115.0 125.024361 341053.0 131.013794 359833.0 133.029419 17444.0 135.00885 931636.0 136.220505 9448.0 137.024323 111518.0 139.040115 546544.0 141.070892 8786.0 143.049973 8077.0 147.008774 338476.0 148.016724 139601.0 149.024429 18997138.0 151.003342 9137.0 155.050064 13953.0 157.065353 17051.0 161.024597 19154.0 163.003723 670217.0 165.017303 7878.0 167.05069 90187.0 169.065857 14885.0 171.045807 8422.0 173.061035 12757.0 175.003738 714165.0 176.011398 106236.0 177.019348 128671.0 182.037216 31376.0 183.045288 143418.0 184.052765 9151.0 185.060379 87503.0 193.014709 8532.0 195.045197 170634.0 196.052689 39451.0 197.060745 33328.0 198.033035 11422.0 201.056259 119947.0 210.03215 46742.0 211.040237 330079.0 212.048126 30966.0 212.321899 9353.0 213.05629 109617.0 223.040207 62243.0 224.047867 17027.0 227.034302 10906.0 228.043503 8746.0 229.050705 561516.0 238.026215 58701.0 239.034836 258826.0 240.041534 28917.0 241.050842 194141.0 242.021179 12335.0 250.02533 12376.0 257.045746 586445.0 266.021759 82745.0 267.030212 487998.0 285.04068 13871330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119976 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,2',3'-Tetrahydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H INCHIAUX=KQRPHHDERPYSPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119976 SCANS=17541 52.97258 3225.0 55.018452 62850.0 65.03907 187112.0 65.042793 7797.0 67.05471 24160.0 68.997566 19361.0 69.033974 8590.0 69.119949 3468.0 71.012932 6044.0 79.018028 4778.0 81.033867 162938.0 82.395363 3986.0 83.013268 6942.0 85.715759 3700.0 91.054443 25364.0 93.033669 165734.0 94.041428 5610.0 95.013474 5678.0 95.04937 86399.0 96.021004 39433.0 97.028313 7687.0 103.054832 5174.0 105.033684 22493.0 105.069847 26257.0 107.012878 9118.0 107.049347 42056.0 109.028572 139851.0 110.03614 49366.0 111.007759 19461.0 111.044159 82133.0 115.054337 57078.0 117.069923 5310.0 119.085747 16489.0 121.028557 1291226.0 122.036621 16681.0 123.044243 70375.0 125.025009 3434.0 127.038971 49884.0 128.062119 42729.0 129.069962 222288.0 131.049347 20417.0 131.085617 5094.0 133.064911 64977.0 135.0439 19538.0 137.023529 1852042.0 139.054306 74602.0 141.070099 116347.0 143.049271 17498.0 144.057358 16559.0 145.065033 8900.0 147.0439 58297.0 147.080658 60691.0 149.023483 876041.0 150.031433 27417.0 151.038879 18113.0 154.024948 4875.0 157.064957 570481.0 159.080704 5208.0 160.051636 27742.0 161.059814 92449.0 163.039139 118540.0 165.018143 21210.0 167.034348 322509.0 167.049286 62197.0 168.056168 6878.0 169.06456 61333.0 171.04364 47919.0 175.039734 36568.0 175.075592 129968.0 177.018173 26848.0 179.034073 49586.0 180.21701 3605.0 184.05188 22583.0 184.169052 6064.0 185.059875 1080464.0 186.935928 4919.0 187.038223 6866.0 189.018967 13438.0 189.054749 94520.0 191.033936 129282.0 193.049393 5729.0 195.041504 13374.0 195.055756 30532.0 197.059708 122605.0 199.038971 4206.0 201.055435 13031.0 202.063492 5125.0 203.035416 14100.0 203.070358 286183.0 205.049667 27010.0 212.04689 29274.0 213.054733 2125896.0 215.03421 32281.0 216.041672 96565.0 216.06395 3507.0 217.049683 122460.0 223.022263 18876.0 223.04007 22376.0 225.054169 14861.0 229.049713 6292.0 230.057816 31524.0 230.909256 7054.0 231.037231 5428.0 231.065216 541418.0 241.049515 968128.0 245.930054 6763.0 251.035248 5038.0 258.052765 48003.0 259.060089 223454.0 263.905365 14571.0 263.941589 18893.0 269.043823 130417.0 270.051483 3989.0 287.054932 8566700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119977 PEPMASS=747.465 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Nigericin sodium salt CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC(CC2CCC(C)C(C(C)C(=O)[O-])O2)OC2(OC(C)(C3CCC(C)(C4OC(C5OC(O)(CO)C(C)CC5C)CC4C)O3)CC2C)C1C.[Na+] INCHI=InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/q;+1/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+;/m0./s1 INCHIAUX=MOYOTUKECQMGHE-PDEFJWSRSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119977 SCANS=17542 52.59779 3787.0 52.834202 4075.0 55.154289 4125.0 66.91095 4241.0 107.085167 6056.0 137.0569 4295.0 149.095245 5879.0 151.072662 9381.0 166.095505 5678.0 190.096512 9143.0 191.103882 39320.0 193.083664 25664.0 193.119202 10587.0 207.484985 29945.0 209.114502 43994.0 221.112289 4713.0 231.135208 16929.0 235.306778 4066.0 237.109451 1068897.0 265.141388 8257.0 273.182373 6456.0 289.178009 40608.0 291.156891 8293.0 293.170959 8943.0 307.187317 117760.0 309.166321 23023.0 315.191528 5851.0 331.187805 7345.0 345.197205 4667.0 349.196075 17700.0 349.236816 16607.0 359.218567 10025.0 373.233063 71605.0 375.209686 34002.0 377.22876 42813.0 383.256836 10408.0 389.228638 19044.0 391.245087 208405.0 393.223938 103952.0 403.281036 10649.0 405.264008 5420.0 409.270691 5581.0 429.299011 17810.0 433.28595 7324.0 435.267303 8957.0 445.255615 5185.0 457.293732 62709.0 473.285461 17485.0 475.302246 233634.0 483.30777 174796.0 487.304382 7356.0 489.315643 6990.0 501.317291 729422.0 509.327362 34017.0 517.314392 24610.0 527.333191 177477.0 529.309937 7384.0 535.317871 31469.0 543.355713 8477.0 545.34375 23230.0 553.382874 9073.0 559.358826 21861.0 561.344727 7013.0 575.356201 7617.0 577.373718 62485.0 585.413147 59055.0 597.380432 8406.0 603.384644 6545.0 605.382507 6801.0 623.389771 22230.0 629.40332 19731.0 635.428223 69832.0 653.437134 218075.0 671.448303 198513.0 673.441956 5955.0 679.416626 44211.0 685.4646 322069.0 697.430664 112624.0 703.47467 1150295.0 715.438599 52378.0 729.453918 308328.0 729.601746 10630.0 747.464783 8047368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119978 PEPMASS=729.455 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Nigericin sodium salt CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC(CC2CCC(C)C(C(C)C(=O)[O-])O2)OC2(OC(C)(C3CCC(C)(C4OC(C5OC(O)(CO)C(C)CC5C)CC4C)O3)CC2C)C1C.[Na+] INCHI=InChI=1S/C40H68O11.Na/c1-21-11-12-28(46-33(21)26(6)36(42)43)17-29-18-30(45-10)27(7)40(48-29)25(5)19-38(9,51-40)32-13-14-37(8,49-32)35-23(3)16-31(47-35)34-22(2)15-24(4)39(44,20-41)50-34;/h21-35,41,44H,11-20H2,1-10H3,(H,42,43);/q;+1/p-1/t21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35+,37-,38-,39-,40+;/m0./s1 INCHIAUX=MOYOTUKECQMGHE-PDEFJWSRSA-M PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119978 SCANS=17543 77.666748 2679.0 78.969521 3149.0 89.6521 3432.0 92.376953 4279.0 103.280548 3342.0 191.103897 3531.0 208.292587 15703.0 217.264786 2928.0 237.109879 68812.0 289.177612 15622.0 373.235931 23376.0 375.215546 5907.0 383.257843 6471.0 457.294006 14897.0 483.308838 48289.0 509.321747 7336.0 517.316589 4171.0 585.411011 50972.0 635.422668 4854.0 653.436768 12823.0 685.465332 78886.0 697.422546 5781.0 729.453979 510483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119979 PEPMASS=346.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H12ClN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=WHPOTYIWWOSLHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119979 SCANS=17544 50.015709 3625.0 51.023479 3208.0 53.039082 18281.0 57.18906 3522.0 65.128517 3067.0 65.483803 3059.0 65.48922 2822.0 77.039017 7570.0 82.38105 3491.0 95.048851 13151.0 104.049316 74505.0 105.03334 46921.0 105.057243 20748.0 105.652603 3032.0 112.00663 3246.0 113.014954 5870.0 120.043777 3666.0 125.015877 4820.0 127.018066 4761.0 128.025787 11802.0 130.029236 3713.0 132.044312 4163112.0 133.052139 71953.0 138.010818 4992.0 140.026077 214295.0 145.03981 17743.0 147.055344 17432.0 150.05484 990945.0 162.000473 50175.0 166.005722 18082.0 179.027328 7551.0 191.0271 633708.0 219.022003 3203137.0 234.892365 3073.0 345.992523 4703.0 346.040344 122434.0 346.085846 6367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119980 PEPMASS=344.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H12ClN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=WHPOTYIWWOSLHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119980 SCANS=17545 53.779819 2771.0 57.952999 3225.0 57.975182 397323.0 79.052757 2933.0 82.391342 3589.0 83.21167 3158.0 92.374237 3237.0 102.034622 6513.0 104.280083 3463.0 115.029579 6091.0 117.045471 14374.0 126.011398 54286.0 136.407684 2774.0 145.040344 295958.0 151.006485 1408664.0 157.407089 2871.0 157.960526 3880.0 159.056137 3059.0 161.03508 57120.0 176.004028 39615.0 177.012421 742329.0 189.01239 263114.0 190.021088 6056.0 190.038284 36585.0 191.028091 320717.0 191.567429 3834.0 217.007294 319302.0 234.06691 30862.0 269.726868 4361.0 270.043884 3570785.0 270.346313 3771.0 286.976044 3364.0 344.026215 304575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119981 PEPMASS=368.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H12ClN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=WHPOTYIWWOSLHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119981 SCANS=17546 51.442921 2503.0 53.965038 2578.0 77.89077 3335.0 79.44738 2342.0 92.364014 3888.0 95.614189 2608.0 132.044128 14405.0 149.44873 2975.0 150.054443 4668.0 157.946686 2984.0 169.036621 2816.0 215.024826 11219.0 241.003876 70299.0 241.031647 3995.0 294.04126 3352.0 367.51181 11926.0 368.022278 3123564.0 375.207428 3077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119982 PEPMASS=373.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran-1-on e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-23-11-5-7-15(24-2)13(9-11)14(21)10-17-12-6-8-16(25-3)19(26-4)18(12)20(22)27-17/h5-9,17H,10H2,1-4H3 INCHIAUX=BGSRXSHSZTZIOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119982 SCANS=17547 51.023472 17211.0 53.036449 5901.0 53.03915 128002.0 55.018429 14212.0 55.05471 3135.0 57.22287 3005.0 58.911251 2928.0 65.038933 13987.0 66.04673 2909.0 68.026207 41088.0 68.99736 4717.0 73.96373 3742.0 74.218613 3295.0 77.038948 15551.0 79.018044 36147.0 79.054611 156698.0 81.034103 25279.0 81.070251 53084.0 82.408997 4528.0 83.049377 4690.0 91.05423 14080.0 92.025879 80702.0 92.387917 4925.0 93.033577 12616.0 94.041443 114744.0 95.049347 62848.0 96.021072 4098.0 97.723091 2716.0 103.05423 3545.0 105.033707 46552.0 105.044647 20697.0 105.070068 24272.0 107.012848 41871.0 107.049133 39158.0 109.028328 13955.0 109.064903 249543.0 111.043747 5695.0 115.054611 4114.0 118.041496 3082.0 121.028923 4075.0 122.036331 358408.0 123.043991 5169.0 125.059776 215723.0 133.06485 20570.0 135.043976 33461.0 135.055344 104976.0 135.063889 2737.0 136.227386 3768.0 137.023743 3345.0 137.059738 28130.0 146.03598 4903.0 148.052719 5983.0 148.075363 3389.0 149.023041 6836.0 150.031036 43942.0 153.018707 4132.0 157.989273 3110.0 161.060242 4897.0 163.03891 53939.0 163.074783 10960.0 165.054749 4403402.0 168.041748 283811.0 178.026718 3858.0 185.987549 3523.0 190.058228 6403.0 191.070221 219078.0 191.532425 3284.0 193.049606 220042.0 207.065872 5828.0 208.066711 10238.0 267.008331 4490.0 355.117249 17714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119983 PEPMASS=395.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran-1-on e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-23-11-5-7-15(24-2)13(9-11)14(21)10-17-12-6-8-16(25-3)19(26-4)18(12)20(22)27-17/h5-9,17H,10H2,1-4H3 INCHIAUX=BGSRXSHSZTZIOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119983 SCANS=17548 54.214691 2342.0 66.743179 3196.0 71.663696 2368.0 73.953712 3020.0 89.345444 2778.0 96.761414 2694.0 104.281036 2917.0 105.069817 20016.0 115.053818 2907.0 133.065186 24260.0 133.86821 3083.0 137.386047 2578.0 146.036789 3263.0 146.121658 2432.0 148.052353 2737.0 161.060043 9970.0 163.075027 5091.0 165.055008 29287.0 191.070221 39831.0 380.086853 20713.0 395.110229 2580150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119984 PEPMASS=371.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofuran-1-on e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1 INCHI=InChI=1S/C20H20O7/c1-23-11-5-7-15(24-2)13(9-11)14(21)10-17-12-6-8-16(25-3)19(26-4)18(12)20(22)27-17/h5-9,17H,10H2,1-4H3 INCHIAUX=BGSRXSHSZTZIOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119984 SCANS=17549 50.760719 2224.0 56.24601 2328.0 57.50272 2238.0 60.549221 2257.0 70.213341 2341.0 73.964462 2161.0 92.39299 3279.0 135.008514 3227.0 154.993195 3004.0 166.924149 3270.0 209.855484 4678.0 216.989792 8625.0 221.061676 8057.0 223.039215 2761.0 238.065079 2370.0 239.035751 4042.0 253.053986 2326.0 254.05925 11177.0 257.724213 2627.0 266.987823 10888.0 267.030182 32971.0 269.084137 3614.0 270.462891 2215.0 282.052612 43031.0 284.10434 4030.0 286.992523 2953.0 290.654449 2381.0 297.076843 30942.0 301.829224 2196.0 304.985229 4480.0 311.091614 3199.0 312.099365 29658.0 327.123901 22213.0 346.795197 2418.0 370.975128 4296.0 371.24295 2934.0 389.545898 2744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119985 PEPMASS=443.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(adamantanylcarbonyl)piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O5/c1-30-20-11-19(12-21(31-2)22(20)32-3)23(28)26-4-6-27(7-5-26)24(29)25-13-16-8-17(14-25)10-18(9-16)15-25/h11-12,16-18H,4-10,13-15H2,1-3H3 INCHIAUX=YBKIMRLMFLYGOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119985 SCANS=17550 55.05484 10439.0 55.608601 3807.0 65.038757 31759.0 67.017952 5042.0 67.050743 8461.0 67.05471 196794.0 67.058739 7925.0 69.070107 33675.0 75.044212 6221.0 77.039009 8037.0 79.054588 707792.0 81.033791 67468.0 81.070213 202417.0 83.049522 5005.0 91.054398 72957.0 93.03421 4891.0 93.070068 773513.0 94.041473 9522.0 95.049187 28063.0 96.057037 54536.0 105.045303 7683.0 105.069504 16881.0 107.049263 6838.0 107.085609 682017.0 108.056717 21578.0 109.064911 85105.0 111.080597 27404.0 113.023369 9291.0 113.059593 21181.0 121.028053 8627.0 122.036011 85966.0 124.05191 114293.0 128.04631 31078.0 133.101608 7931.0 134.711441 26284.0 135.116913 20628320.0 135.524551 24853.0 137.023346 19246.0 139.075348 206240.0 141.018417 41968.0 143.070221 7046.0 151.039536 26655.0 152.046829 261508.0 152.060593 10042.0 156.042099 70760.0 176.143295 60811.0 184.036362 22512.0 185.080307 21058.0 195.065292 2824374.0 208.202072 8482.0 208.224792 14460.0 279.13382 293478.0 281.14975 15829.0 392.157715 4923.0 415.258759 1154908.0 443.253845 695285.0 449.943909 5501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119986 PEPMASS=465.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(adamantanylcarbonyl)piperazinyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc(OC)c1OC INCHI=InChI=1S/C25H34N2O5/c1-30-20-11-19(12-21(31-2)22(20)32-3)23(28)26-4-6-27(7-5-26)24(29)25-13-16-8-17(14-25)10-18(9-16)15-25/h11-12,16-18H,4-10,13-15H2,1-3H3 INCHIAUX=YBKIMRLMFLYGOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119986 SCANS=17551 55.913841 3087.0 73.128738 3177.0 86.488228 3135.0 92.378059 3228.0 118.651573 3691.0 126.595757 3367.0 150.142685 3147.0 407.457977 3408.0 450.214111 5464.0 462.657257 4397.0 465.236206 6508136.0 467.836914 4775.0 483.247498 6257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119987 PEPMASS=513.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-2-{[(3-chlorophenyl)amino]methyl}-5-methoxy-1-phenylindole-3-car boxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CNc2cccc(Cl)c2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C25H22BrClN2O3/c1-3-32-25(30)24-19-13-23(31-2)20(26)14-21(19)29(18-10-5-4-6-11-18)22(24)15-28-17-9-7-8-16(27)12-17/h4-14,28H,3,15H2,1-2H3 INCHIAUX=NAYDBWIOBZOTTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119987 SCANS=17552 85.023354 2986.0 102.233131 3273.0 114.125053 3273.0 122.808548 3547.0 131.049637 3019.0 138.00914 3753.0 140.014465 6335.0 140.026093 123663.0 163.989792 14708.0 166.004883 51053.0 191.073166 6299.0 192.079987 14872.0 204.080536 20845.0 218.061157 3440.0 219.067429 12927.0 220.075424 167788.0 234.091034 775281.0 235.062881 11234.0 235.098724 124700.0 236.070206 14110.0 248.072739 6745.0 248.106598 26634.0 250.050629 7020.0 250.086975 12710.0 257.990173 3393.0 261.078308 49726.0 263.060364 9018.0 263.092346 4835.0 264.065125 68131.0 268.983276 12500.0 269.990387 4457.0 278.080841 316628.0 279.088409 192450.0 280.098114 3229.0 285.986084 28746.0 286.976288 4473.0 292.097046 6841.0 296.977936 21219.0 297.98526 72630.0 298.973969 7509.0 301.009491 13998.0 307.119476 33513.0 308.093445 3320.0 309.10144 3764.0 310.1091 32199.0 312.001251 146332.0 312.972534 11716.0 313.008301 40050.0 313.998871 84950.0 314.971436 5808.0 315.066864 20220.0 317.083923 5464.0 323.117126 5955.0 324.973755 26736.0 326.988129 14391.0 327.996948 42327.0 329.994202 5818.0 330.077698 4118.0 331.745483 3627.0 337.098297 6946.0 338.10495 21964.0 339.996155 82446.0 341.973938 10826.0 342.012146 50987.0 343.062897 90470.0 345.072144 35121.0 352.118774 4073.0 353.127808 210057.0 356.998077 12605.0 357.079803 26556.0 358.006622 19923.0 358.086731 41897.0 359.093903 39392.0 360.082977 12657.0 371.058563 41989.0 373.073669 121508.0 385.073242 21578.0 386.037811 1019754.0 387.088257 23635.0 388.018524 20348.0 388.096893 55035.0 406.975677 4056.0 417.021484 7632.0 422.970642 15584.0 423.978027 28785.0 431.039246 12879.0 451.973938 24658.0 467.009003 567612.0 513.039185 152444.0 525.94751 3624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119988 PEPMASS=551.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-2-{[(3-chlorophenyl)amino]methyl}-5-methoxy-1-phenylindole-3-car boxylate CollisionEnergy:205060 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CNc2cccc(Cl)c2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C25H22BrClN2O3/c1-3-32-25(30)24-19-13-23(31-2)20(26)14-21(19)29(18-10-5-4-6-11-18)22(24)15-28-17-9-7-8-16(27)12-17/h4-14,28H,3,15H2,1-2H3 INCHIAUX=NAYDBWIOBZOTTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119988 SCANS=17553 52.138302 2729.0 64.977676 4491.0 67.746597 2464.0 69.783417 2410.0 90.976837 2746.0 104.28054 3226.0 109.039108 2703.0 136.198059 2916.0 248.231003 2816.0 310.964905 2584.0 367.970428 12565.0 551.016541 288130.0 551.351013 5240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119989 PEPMASS=454.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(met hoxycarbonyl)-1,4-dihydropyridine-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C23H20FN3O6/c1-31-17-10-12(4-9-16(17)28)18-15(11-25)21(26)27(14-7-5-13(24)6-8-14)20(23(30)33-3)19(18)22(29)32-2/h4-10,18,28H,26H2,1-3H3 INCHIAUX=DYHGLPLHYDTWHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119989 SCANS=17554 50.015652 35633.0 51.02346 65921.0 52.88652 3358.0 53.002701 4114.0 53.79892 3308.0 57.19944 3675.0 60.04472 5417.0 65.038986 14418.0 66.877937 4663.0 67.029533 7354.0 68.013474 3662.0 71.029602 98867.0 71.442177 3859.0 74.015511 4880.0 75.023293 47394.0 78.034081 4361.0 78.946693 3817.0 79.018227 27131.0 79.02993 3921.0 79.054581 9659.0 80.948013 5778.0 82.029404 4806.0 83.024246 5886.0 83.029472 7054.0 83.285103 3738.0 93.033562 17133.0 95.029533 23896.0 96.037376 9682.0 99.023987 20506.0 102.244888 3558.0 105.045158 7177.0 106.029137 5594.0 107.023773 6539.0 107.048973 37878.0 108.05545 35087.0 109.044991 73588.0 109.052521 7059.0 110.039558 56429.0 111.044998 25633.0 111.046333 24915.0 112.055794 51426.0 113.03981 69670.0 122.040573 66878.0 123.024933 9973.0 123.035004 81954.0 124.055222 5273.0 125.059738 101196.0 131.04921 7199.0 132.055969 8723.0 133.028427 4036.0 133.03978 15706.0 133.064423 8398.0 134.040375 23883.0 136.051544 21061.0 136.23497 5143.0 137.051025 3064889.0 138.034592 5012.0 140.048981 5235.0 145.028152 5687.0 146.035736 30630.0 148.055481 5024.0 149.034561 31695.0 151.038849 73631.0 152.047714 190181.0 152.070465 392913.0 155.07164 5080.0 156.044312 7863.0 157.028076 7305.0 158.03952 16985.0 159.044937 7377.0 160.04097 4647.0 161.049438 89046.0 162.035065 18947.0 163.030777 5228.0 164.048004 5537.0 165.05426 69086.0 167.070312 559418.0 168.045258 6007.0 170.024216 37782.0 170.039825 5461.0 170.060516 17885.0 172.040192 4248.0 172.056229 6580.0 173.050217 8500.0 174.05513 29742.0 175.038681 9068.0 175.066147 6273.0 176.045624 154952.0 177.029373 126297.0 177.054871 12905.0 178.077454 112676.0 179.061325 30069.0 180.045486 59378.0 181.039047 7073.0 182.023392 7310.0 183.035492 9743.0 184.040909 16709.0 185.022903 6509.0 185.051239 8119.0 186.044312 35670.0 187.027176 19782.0 187.066895 7728.0 188.049026 4908.0 189.054947 28306.0 190.031097 4936.0 191.07106 17131.0 192.06665 6853.0 194.056091 33663.0 197.048492 22938.0 198.054581 36586.0 199.066559 18680.0 201.06839 15937.0 202.050079 178803.0 203.034103 42604.0 203.060013 6794.0 204.040726 100313.0 206.056564 4813.0 208.041016 58037.0 209.035507 4650.0 210.020401 5228.0 210.046158 38429.0 211.026566 78849.0 211.049713 9032.0 212.06102 105038.0 213.045013 34990.0 214.042267 7900.0 214.077164 9294.0 215.060822 24832.0 218.07283 7014.0 219.028931 13824.0 219.066742 36411.0 220.060501 88583.0 221.042831 26024.0 221.08078 6136.0 223.050034 8488.0 224.043655 5666.0 225.045288 10864.0 225.0681 7980.0 226.049973 207422.0 226.075165 12883.0 227.047882 19021.0 228.032913 36742.0 228.05751 21793.0 230.044846 18679.0 231.027893 8934.0 234.052551 101712.0 234.076584 34876.0 236.021347 17754.0 236.046616 5494.0 237.030228 7804.0 238.013519 6798.0 238.040802 213611.0 239.068558 33295.0 240.055984 70904.0 241.036652 4721.0 241.062744 6064.0 242.071915 37763.0 243.055588 68521.0 244.052917 25158.0 245.04538 20767.0 246.068405 81878.0 247.067886 16087.0 248.075455 6295.0 249.075668 84022.0 251.044708 82188.0 251.071579 5994.0 252.071701 4865.0 253.051071 7476.0 254.043854 54853.0 254.07103 5416.0 255.042053 55379.0 256.050873 75723.0 259.069275 18084.0 262.076721 17921.0 263.059265 7237.0 263.086761 9291.0 264.093384 23765.0 266.036072 37863.0 267.065155 8397.0 268.072845 17920.0 269.055786 20585.0 270.067352 173186.0 271.049164 24948.0 272.081909 46007.0 274.06427 32526.0 275.061432 21829.0 275.089508 12273.0 276.069672 18952.0 277.072266 49549.0 279.067535 5496.0 281.048492 22912.0 282.056671 9314.0 283.071899 6996.0 284.05249 28132.0 286.072296 35658.0 287.064178 36502.0 289.077545 23517.0 290.073395 48575.0 291.081787 100206.0 292.089355 144706.0 293.071991 8484.0 295.080505 5215.0 296.071625 23351.0 297.082306 7192.0 298.06134 43682.0 299.068085 8749.0 301.064636 22159.0 302.097656 134684.0 303.051361 20764.0 303.087158 53150.0 304.063538 25206.0 304.092224 19942.0 305.070923 18642.0 306.106201 7798.0 308.084595 9566.0 314.060303 4481.0 315.057281 19612.0 316.069427 18187.0 317.071259 42130.0 318.067413 84211.0 319.076874 441606.0 320.087067 309350.0 327.064056 15821.0 329.06012 24625.0 330.088745 1540847.0 331.045502 6218.0 331.080719 19404.0 332.083252 138536.0 333.067017 17716.0 334.07428 37274.0 334.101135 24859.0 336.075348 5218.0 337.098114 24968.0 345.065613 49417.0 346.059326 89444.0 346.107452 29317.0 347.070648 856692.0 348.083099 107641.0 350.067596 8054.0 358.062164 7242.0 361.06427 15318.0 362.097809 344700.0 363.100464 71696.0 364.073486 29862.0 375.06543 42485.0 377.092926 129314.0 378.089569 9322.0 379.09729 26478.0 390.087952 162953.0 394.119965 113834.0 395.12619 9336.0 405.089874 9561.0 422.114166 2770889.0 426.11203 4829.0 433.121765 21735.0 433.627563 5828.0 437.115326 19997.0 454.140442 2830310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119990 PEPMASS=452.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(met hoxycarbonyl)-1,4-dihydropyridine-2-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C23H20FN3O6/c1-31-17-10-12(4-9-16(17)28)18-15(11-25)21(26)27(14-7-5-13(24)6-8-14)20(23(30)33-3)19(18)22(29)32-2/h4-10,18,28H,26H2,1-3H3 INCHIAUX=DYHGLPLHYDTWHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119990 SCANS=17555 54.776951 2487.0 57.78973 2200.0 65.014091 254661.0 65.998199 6279.0 66.560638 2657.0 75.008171 2596.0 110.04081 2735.0 118.275307 2877.0 118.666634 2719.0 121.028717 3313.0 123.008926 9768.0 134.03743 10815.0 135.032547 18077.0 142.354904 2497.0 149.060623 2593.0 150.056305 17618.0 152.451324 2793.0 156.032791 6260.0 157.016647 3821.0 159.035797 4317.0 175.04007 3030.0 184.026779 21745.0 199.052002 14549.0 205.050827 10811.0 207.041107 6311.0 216.029419 2640.0 217.038498 12355.0 220.042236 3136.0 252.046432 18496.0 253.054352 2889.0 258.068604 30389.0 261.040771 6085.0 280.042572 4854.0 284.07254 5983.0 294.068573 17076.0 312.068542 4771.0 371.080139 4585.0 386.104645 235455.0 420.099304 64681.0 452.125122 11065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119991 PEPMASS=476.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(met hoxycarbonyl)-1,4-dihydropyridine-2-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C23H20FN3O6/c1-31-17-10-12(4-9-16(17)28)18-15(11-25)21(26)27(14-7-5-13(24)6-8-14)20(23(30)33-3)19(18)22(29)32-2/h4-10,18,28H,26H2,1-3H3 INCHIAUX=DYHGLPLHYDTWHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119991 SCANS=17556 63.94783 2483.0 64.398293 2290.0 69.515732 3347.0 73.956917 2676.0 82.399483 2686.0 84.468262 2719.0 92.381531 2972.0 102.584534 2382.0 118.652939 2601.0 124.086937 2567.0 144.518906 2567.0 157.975876 2760.0 266.989197 2819.0 467.234863 2581.0 476.122803 725680.0 494.134003 3967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119992 PEPMASS=488.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 6-amino-5-cyano-1-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-3-(met hoxycarbonyl)-1,4-dihydropyridine-2-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(N)=C(C#N)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C23H20FN3O6/c1-31-17-10-12(4-9-16(17)28)18-15(11-25)21(26)27(14-7-5-13(24)6-8-14)20(23(30)33-3)19(18)22(29)32-2/h4-10,18,28H,26H2,1-3H3 INCHIAUX=DYHGLPLHYDTWHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119992 SCANS=17557 65.014313 12708.0 92.397751 2483.0 99.810593 2654.0 104.305878 2860.0 209.132172 4713.0 220.809082 2649.0 245.574478 2567.0 386.105804 11841.0 422.933746 2514.0 448.956207 2979.0 514.232178 2643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119993 PEPMASS=346.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)xanthen-9-ylcarboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 INCHI=InChI=1S/C22H19NO3/c1-2-25-16-13-11-15(12-14-16)23-22(24)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)21/h3-14,21H,2H2,1H3,(H,23,24) INCHIAUX=XGHKWZSARVKCCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119993 SCANS=17558 82.40242 3819.0 100.132721 3306.0 108.044197 16274.0 121.00161 3438.0 128.992294 2886.0 136.075394 14145.0 136.213562 3026.0 153.070145 5810.0 155.085175 13979.0 165.070068 12717.0 180.055969 4693.0 180.434875 5921.0 181.064682 6163942.0 181.697205 4426.0 182.068756 5294.0 183.08049 81628.0 209.059006 12668.0 224.071762 3688.0 252.100296 3495.0 286.319305 3043.0 297.951874 3124.0 328.131836 3813.0 346.143372 2036532.0 509.959381 3156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119994 PEPMASS=368.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)xanthen-9-ylcarboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 INCHI=InChI=1S/C22H19NO3/c1-2-25-16-13-11-15(12-14-16)23-22(24)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)21/h3-14,21H,2H2,1H3,(H,23,24) INCHIAUX=XGHKWZSARVKCCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119994 SCANS=17559 51.55022 2167.0 53.190689 2258.0 54.316681 2464.0 70.409477 2508.0 85.727333 2646.0 104.278511 2923.0 110.257179 2230.0 114.927269 2381.0 174.026215 2909.0 240.143738 2402.0 329.756744 2611.0 352.494904 2560.0 368.125427 1061840.0 386.136993 4209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119995 PEPMASS=380.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)xanthen-9-ylcarboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1 INCHI=InChI=1S/C22H19NO3/c1-2-25-16-13-11-15(12-14-16)23-22(24)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)21/h3-14,21H,2H2,1H3,(H,23,24) INCHIAUX=XGHKWZSARVKCCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119995 SCANS=17560 59.12278 2050.0 66.751282 2486.0 94.953751 2294.0 116.569923 2228.0 129.039886 2529.0 131.997101 2507.0 136.222122 2728.0 146.961212 5261.0 174.956192 5191.0 175.958801 3904.0 185.413467 2212.0 326.754395 2234.0 365.4039 2854.0 379.982819 12921.0 481.781525 2824.0 605.962952 2700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119996 PEPMASS=331.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-c arboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C16H14N2O6/c1-22-16(21)12-11(8-3-2-4-18-6-8)14-13(24-15(12)17)10(20)5-9(7-19)23-14/h2-6,11,19H,7,17H2,1H3 INCHIAUX=SOLOGPKQXAYSGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119996 SCANS=17561 51.87788 3822.0 54.521919 3250.0 55.018299 18106.0 55.260361 3210.0 60.53054 3199.0 66.734642 3169.0 67.018219 151010.0 67.022293 5226.0 68.99749 5839.0 73.944229 4045.0 78.033997 6284.0 79.013229 3661.0 79.042313 3436.0 80.049721 128514.0 83.013008 21178.0 85.02845 16194.0 92.049591 38452.0 93.057312 31453.0 95.012604 4029.0 96.044487 7516.0 97.028526 36525.0 98.984093 20734.0 101.023376 15889.0 104.049454 182797.0 105.04422 4472.0 106.02874 63998.0 108.044357 18571.0 111.031563 15159.0 116.049751 3657.0 117.056793 3366.0 118.065239 5283.0 120.044319 312842.0 122.023087 6763.0 122.861801 3070.0 124.015739 4571.0 125.023422 22094.0 128.048859 6090.0 129.044662 22162.0 130.06485 44803.0 131.060379 19343.0 132.044342 228572.0 133.05246 4382.0 134.059875 6738.0 136.03923 14811.0 141.044998 21984.0 142.052521 15023.0 142.065216 26826.0 143.060333 49814.0 144.043747 4671.0 144.067795 4317.0 146.023392 4443.0 146.059677 12241.0 147.055176 14739.0 148.039673 33322.0 148.075943 3896.0 150.951614 4237.0 154.06543 21866.0 155.060059 24257.0 157.039581 115654.0 157.053055 7017.0 158.023727 14926.0 158.046936 25152.0 158.060226 64500.0 159.055191 135617.0 159.069519 6233.0 160.039154 7492.0 160.075943 4903.0 164.036301 3445.0 168.067291 7639.0 169.03949 105488.0 169.075668 98835.0 170.023605 26336.0 170.060104 86053.0 171.055069 106630.0 174.018936 14926.0 174.054657 15378.0 175.025925 7279.0 175.049576 29945.0 176.033646 5107.0 176.07074 32860.0 179.060593 36697.0 181.03949 18596.0 181.076599 23202.0 182.060455 7136.0 183.055496 41197.0 184.06279 13268.0 185.034332 407800.0 185.07222 13589.0 186.038986 5710.0 186.055222 105358.0 187.049728 206872.0 192.02916 4079.0 194.045547 3543.0 195.055176 7624.0 195.796432 4001.0 196.063904 6829.0 197.035187 112931.0 197.070709 299292.0 198.055618 48246.0 199.050308 67060.0 200.034195 4575.0 200.05751 13955.0 202.049423 30861.0 203.057571 40702.0 204.065399 617132.0 206.082932 3230.0 207.055099 42924.0 208.040436 7047.0 208.063797 6953.0 209.071106 15307.0 211.049911 20042.0 212.058411 14687.0 213.030533 5310.0 213.065567 133070.0 213.833725 3365.0 214.049545 12158.0 215.045242 18639.0 216.066513 30186.0 217.060822 4336.0 220.023621 129317.0 223.050156 6679.0 224.060089 10884.0 225.042969 9657.0 225.065552 232394.0 226.049973 33049.0 226.071655 5483.0 229.060638 5586.0 231.05304 4762.0 232.060165 2124920.0 233.068146 43708.0 235.051346 25260.0 236.033401 4276.0 239.043167 4451.0 241.059921 14099.0 243.07579 37315.0 244.060471 24169.0 252.050323 87694.0 253.06041 393501.0 254.044083 53435.0 270.062103 5783.0 271.070526 74467.0 272.055145 18287.0 281.055237 145870.0 282.037994 6173.0 287.058777 3749.0 298.057892 13671.0 299.065765 1602313.0 314.067047 4748.0 317.076569 38340.0 331.091797 3133627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119997 PEPMASS=329.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-c arboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C16H14N2O6/c1-22-16(21)12-11(8-3-2-4-18-6-8)14-13(24-15(12)17)10(20)5-9(7-19)23-14/h2-6,11,19H,7,17H2,1H3 INCHIAUX=SOLOGPKQXAYSGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119997 SCANS=17562 65.998199 205298.0 90.933571 8915.0 92.384712 3180.0 98.024689 260433.0 102.822861 2267.0 120.898933 2813.0 141.019012 5202.0 161.24826 2250.0 189.780869 2336.0 189.802765 2276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119998 PEPMASS=353.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyran-3-c arboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccnc1 INCHI=InChI=1S/C16H14N2O6/c1-22-16(21)12-11(8-3-2-4-18-6-8)14-13(24-15(12)17)10(20)5-9(7-19)23-14/h2-6,11,19H,7,17H2,1H3 INCHIAUX=SOLOGPKQXAYSGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119998 SCANS=17563 53.795261 2197.0 57.712181 2039.0 65.30616 2426.0 67.012573 2686.0 72.020851 1848.0 76.661949 2608.0 92.363007 2655.0 97.632713 2113.0 104.274406 3722.0 130.973312 2419.0 258.511383 2618.0 309.768372 2337.0 321.046875 12184.0 353.074768 23779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010119999 PEPMASS=511.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl xanthen-9-yl ketone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)cc1 INCHI=InChI=1S/C33H38N2O3/c1-3-34(4-2)24-18-16-23(17-19-24)31-27-13-9-10-20-33(27,37)21-22-35(31)32(36)30-25-11-5-7-14-28(25)38-29-15-8-6-12-26(29)30/h5-8,11-12,14-19,27,30-31,37H,3-4,9-10,13,20-22H2,1-2H3 INCHIAUX=PUPFZYBRXNAWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010119999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010119999 SCANS=17564 55.018349 11362.0 56.013618 6499.0 67.054527 135470.0 69.033737 9092.0 69.070312 6976.0 70.024742 8196.0 70.02903 235293.0 70.065514 7609.0 72.044327 16178.0 78.214653 4968.0 79.05442 37070.0 81.069962 114312.0 82.028679 9285.0 83.04303 3630.0 83.049179 35369.0 84.825256 4426.0 91.054253 80797.0 92.381157 5931.0 92.386963 4979.0 93.057457 53119.0 93.069801 39420.0 94.065117 131312.0 95.048981 5240.0 95.085342 25449.0 96.080887 11560.0 98.023567 386478.0 98.059914 6946.0 100.039093 11652.0 105.06926 11045.0 106.064987 378979.0 107.08532 33114.0 109.064507 76869.0 109.100937 53519.0 111.079674 5573.0 114.054733 48637.0 115.054413 7448.0 116.034073 74137.0 117.069656 36937.0 118.065002 30740.0 118.65966 4753.0 119.072807 82070.0 119.085373 90090.0 120.080528 72701.0 121.088432 98353.0 122.096252 783998.0 124.075607 21918.0 125.095802 41857.0 126.054642 27121.0 130.065125 11695.0 131.072678 10695.0 132.068481 42981.0 132.080414 299162.0 133.08815 24847.0 133.696136 7300.0 134.096222 8360915.0 134.498169 5733.0 136.075821 6268.0 136.111908 141417.0 137.095871 76946.0 138.091049 28538.0 143.073105 33572.0 144.080627 99488.0 145.088989 20180.0 146.095963 62240.0 147.091522 18067.0 147.104218 70411.0 148.075562 136893.0 148.088745 8048.0 148.11171 175302.0 149.107132 59356.0 149.120026 21067.0 150.091064 304172.0 150.128357 9109.0 152.10672 10119.0 154.085617 9870.0 154.122391 102393.0 156.057602 16895.0 156.080536 30738.0 157.088165 50033.0 158.096329 130313.0 159.103882 152570.0 159.118378 7468.0 160.111801 397674.0 161.107071 222400.0 161.121796 9257.0 162.091248 76650.0 162.127365 160486.0 163.134933 52774.0 169.087708 6128.0 170.096542 39000.0 171.104202 29856.0 172.111618 156091.0 173.119598 95179.0 174.127945 47697.0 175.085342 5952.0 175.121979 49408.0 175.137222 5980.0 176.106552 10525.0 176.143555 23798.0 177.138199 4857.0 180.057266 9820.0 180.101456 94079.0 181.064453 5377848.0 181.108017 203113.0 182.096573 5782.0 183.10376 19750.0 184.051544 250015.0 184.11142 112026.0 185.120331 24311.0 186.127335 341172.0 187.135559 11469.0 188.143311 102816.0 189.101913 70965.0 189.151001 5990.0 196.111496 6594.0 197.119553 10607.0 198.127396 66090.0 199.13472 37493.0 200.14389 21710.0 201.102234 10625.0 202.15889 124613.0 208.051346 66272.0 209.059464 10310.0 209.095963 90822.0 209.117859 10689.0 210.127914 10233.0 211.134796 52967.0 212.046631 103528.0 212.143143 87882.0 213.151398 7469.0 214.158371 48482.0 216.125687 18629.0 217.133026 7332.0 226.157745 40054.0 228.174118 323692.0 229.14621 7564.0 230.154053 36278.0 230.184769 4706.0 238.158417 32158.0 240.173859 134145.0 244.169174 22497.0 245.174438 25250.0 245.202179 7999.0 246.184814 123319.0 254.142151 27339.0 255.151749 8996.0 255.18512 66982.0 257.200592 217384.0 258.184845 256703.0 260.201447 6664.0 272.151184 107623.0 273.195404 1947284.0 274.215881 210710.0 282.173523 6771.0 283.179901 266500.0 283.215546 9918.0 285.2323 26528.0 287.209473 6487.0 288.232666 11045.0 301.190186 1223814.0 329.2211 61617.0 330.226624 17474.0 362.172333 17238.0 443.713226 4920.0 508.322296 8842.0 511.294403 10009827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120000 PEPMASS=533.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl xanthen-9-yl ketone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)cc1 INCHI=InChI=1S/C33H38N2O3/c1-3-34(4-2)24-18-16-23(17-19-24)31-27-13-9-10-20-33(27,37)21-22-35(31)32(36)30-25-11-5-7-14-28(25)38-29-15-8-6-12-26(29)30/h5-8,11-12,14-19,27,30-31,37H,3-4,9-10,13,20-22H2,1-2H3 INCHIAUX=PUPFZYBRXNAWID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120000 SCANS=17565 52.688351 2503.0 68.769882 2928.0 70.417503 2840.0 83.260323 2589.0 92.385208 2885.0 104.295723 3324.0 105.18264 3307.0 112.615143 2591.0 162.128555 2714.0 215.546265 3000.0 243.188553 2476.0 282.181213 3768.0 533.276855 1041817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120001 PEPMASS=447.891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1S,3S)-5,7,8-tribromo-1,3-diprop-2-enyl-1,2,3,4-tetrahydroisoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCC1Cc2c(Br)cc(Br)c(Br)c2C(CC=C)N1 INCHI=InChI=1S/C15H16Br3N/c1-3-5-9-7-10-11(16)8-12(17)15(18)14(10)13(19-9)6-4-2/h3-4,8-9,13,19H,1-2,5-7H2/t9-,13-/m0/s1 INCHIAUX=NYJWXZCVBOZRFZ-ZANVPECISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120001 SCANS=17566 69.54599 2791.0 70.065521 38638.0 73.29834 3468.0 73.666229 3424.0 92.385391 3245.0 104.379997 3503.0 118.662613 4293.0 135.042618 4005.0 135.358612 3120.0 140.061981 4780.0 142.076843 5696.0 152.061905 48689.0 169.088715 6217.0 181.278015 3602.0 181.959579 26470.0 192.964615 22584.0 205.959503 234244.0 206.979675 7129.0 209.954376 114942.0 218.97963 19930.0 220.99588 13081.0 230.979828 48674.0 237.949371 75766.0 248.005569 7533.0 271.883087 7803.0 272.876984 13240.0 283.883026 58280.0 284.877716 875558.0 285.884949 75031.0 297.897461 18342.0 298.893188 66842.0 309.897461 90270.0 311.902039 18994.0 316.867371 85173.0 325.91745 38563.0 326.924866 18583.0 336.783356 4951.0 348.78363 23796.0 350.790131 20613.0 355.474823 3786.0 362.799164 20202.0 363.795929 3955086.0 364.803955 189835.0 368.223816 3819.0 376.804169 56241.0 377.812225 19104.0 388.817657 6311.0 390.821259 4488.0 405.842896 2939466.0 447.889709 1344875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120002 PEPMASS=386.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(=O)Nc1ccc(C(C)C)cc1 INCHI=InChI=1S/C19H23N5O2S/c1-5-14(17(25)22-13-8-6-12(7-9-13)11(2)3)27-19-23-15-16(24(19)4)20-10-21-18(15)26/h6-11,14H,5H2,1-4H3,(H,22,25)(H,20,21,26) INCHIAUX=LBBHWQWQLGTRIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120002 SCANS=17567 53.002689 4974.0 56.049969 4368.0 57.045361 3999.0 64.050774 3784.0 65.038879 5042.0 67.054649 5266.0 69.033783 22867.0 70.93586 3700.0 71.040329 3832.0 72.891411 3554.0 73.010887 57345.0 75.448921 3946.0 79.054482 14920.0 81.03421 3755.0 84.985832 15488.0 91.054298 142400.0 92.049568 66734.0 93.056999 6316.0 93.069771 42790.0 94.065117 68636.0 95.049316 4745.0 103.054321 5211.0 105.069763 19071.0 105.31517 3454.0 106.064972 40092.0 107.085403 146935.0 115.054108 16571.0 117.069817 69439.0 118.065132 19257.0 119.072983 87926.0 120.044273 138387.0 120.080849 21887.0 123.943092 3413.0 124.049606 5185.0 125.057587 4219.0 126.011742 5690.0 132.080521 21913.0 133.051926 44401.0 133.088196 18331.0 134.096313 1446830.0 137.034607 6206.0 137.045517 67453.0 137.095917 16588.0 138.995987 20991.0 139.991455 28327.0 144.080414 29616.0 146.096069 17783.0 147.090927 26972.0 149.045441 14632.0 150.05365 16828.0 151.061234 122428.0 153.02243 7712.0 154.00592 6023.0 156.021896 6238.0 162.091171 294448.0 163.061371 5386.0 172.112015 42122.0 176.143066 123817.0 177.077484 4619.0 180.101944 18793.0 181.01767 1296830.0 182.025467 2016324.0 183.03331 1218708.0 186.127487 6353.0 189.076706 34252.0 190.084351 20906.0 191.091797 5328.0 195.033249 343978.0 204.138657 6685.0 213.042847 5948.0 222.043839 19087.0 223.064499 5340488.0 223.934525 4932.0 250.030975 4732.0 251.059296 6134094.0 368.151978 16855.0 381.612885 4823.0 386.164276 84950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120003 PEPMASS=384.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(=O)Nc1ccc(C(C)C)cc1 INCHI=InChI=1S/C19H23N5O2S/c1-5-14(17(25)22-13-8-6-12(7-9-13)11(2)3)27-19-23-15-16(24(19)4)20-10-21-18(15)26/h6-11,14H,5H2,1-4H3,(H,22,25)(H,20,21,26) INCHIAUX=LBBHWQWQLGTRIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120003 SCANS=17568 57.975319 26948.0 65.014107 3221.0 65.998039 4251.0 70.995667 2915.0 73.011574 4823.0 74.235001 2451.0 79.029892 30148.0 82.399406 2687.0 91.77758 2928.0 98.990646 2998.0 106.041237 20308.0 115.541901 2536.0 134.023453 26512.0 138.012894 26392.0 147.031082 24529.0 148.93364 2678.0 149.046738 337931.0 151.992676 2662.0 165.042191 4115.0 178.985199 4705.0 179.003204 175096.0 180.011032 861319.0 181.01889 229118.0 181.037582 5809.0 199.149811 2890.0 200.535385 2378.0 207.980301 12533.0 223.06601 41998.0 234.095795 60586.0 249.045395 12700.0 282.136078 33869.0 294.994202 3720.0 298.110046 4641.0 324.968201 4555.0 338.982391 4244.0 384.149872 152167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120004 PEPMASS=408.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(=O)Nc1ccc(C(C)C)cc1 INCHI=InChI=1S/C19H23N5O2S/c1-5-14(17(25)22-13-8-6-12(7-9-13)11(2)3)27-19-23-15-16(24(19)4)20-10-21-18(15)26/h6-11,14H,5H2,1-4H3,(H,22,25)(H,20,21,26) INCHIAUX=LBBHWQWQLGTRIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120004 SCANS=17569 82.386948 3527.0 96.075829 3063.0 142.011963 3381.0 158.9767 2712.0 162.091507 3467.0 173.043167 4503.0 204.007446 284226.0 205.015244 330167.0 212.104538 97306.0 226.12001 20655.0 258.092285 3622.0 273.041565 19907.0 406.015289 4410.0 408.145844 5332214.0 410.294739 3751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120005 PEPMASS=769.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(=O)Nc1ccc(C(C)C)cc1 INCHI=InChI=1S/C19H23N5O2S/c1-5-14(17(25)22-13-8-6-12(7-9-13)11(2)3)27-19-23-15-16(24(19)4)20-10-21-18(15)26/h6-11,14H,5H2,1-4H3,(H,22,25)(H,20,21,26) INCHIAUX=LBBHWQWQLGTRIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120005 SCANS=17570 57.975269 6010.0 66.744667 4029.0 73.954964 3239.0 78.025887 2997.0 79.02993 13551.0 82.400841 3535.0 92.92704 3483.0 104.287567 3906.0 106.041054 6019.0 121.650299 3080.0 134.023132 6806.0 138.013062 12793.0 147.031158 6793.0 149.0466 171532.0 149.059875 6632.0 154.047348 3255.0 179.003235 73092.0 179.020126 4151.0 180.01088 400999.0 181.018631 99354.0 181.035248 4731.0 223.066589 13615.0 234.096069 20245.0 249.04657 4061.0 282.136627 15663.0 384.150299 275486.0 485.791412 3874.0 800.280518 3705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120006 PEPMASS=405.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitri le CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H18N2O6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-13(10-23)21(24)30-19-12-6-4-5-7-14(12)29-22(25)18(17)19/h4-9,17H,24H2,1-3H3 INCHIAUX=UKTFMPQSNSFGKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120006 SCANS=17571 50.37484 2373.0 65.014099 2494979.0 73.956284 2759.0 102.714279 2972.0 104.292343 2682.0 118.660072 2894.0 124.750526 2869.0 124.898354 3116.0 141.697495 2604.0 171.369202 2488.0 172.885834 4533.0 200.881653 5863.0 211.974869 3380.0 211.995987 3192.0 254.987183 2852.0 263.140472 2678.0 268.871216 2824.0 296.607178 2578.0 375.856995 2777.0 405.105133 3566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120007 PEPMASS=429.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitri le CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H18N2O6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-13(10-23)21(24)30-19-12-6-4-5-7-14(12)29-22(25)18(17)19/h4-9,17H,24H2,1-3H3 INCHIAUX=UKTFMPQSNSFGKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120007 SCANS=17572 58.419922 2407.0 66.739853 2631.0 71.620201 2263.0 82.394783 2772.0 92.3731 3240.0 104.28009 2792.0 148.307266 2912.0 194.76619 2793.0 211.390106 3264.0 219.65332 2683.0 230.321594 2533.0 271.7854 2364.0 414.080231 2930.0 429.105469 392123.0 447.11673 9831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120008 PEPMASS=424.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitri le CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H18N2O6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-13(10-23)21(24)30-19-12-6-4-5-7-14(12)29-22(25)18(17)19/h4-9,17H,24H2,1-3H3 INCHIAUX=UKTFMPQSNSFGKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120008 SCANS=17573 55.175819 2325.0 66.5186 2332.0 67.856194 2422.0 73.94651 3132.0 104.277351 3370.0 109.150749 2566.0 119.023781 3653.0 119.767937 2812.0 120.043861 3474.0 121.028503 172665.0 140.049561 22662.0 152.049561 3187.0 163.013931 10808.0 168.044724 4554.0 191.033768 5013.0 195.055115 3903.0 211.050018 3917.0 212.035004 10211.0 235.078293 2537.0 239.045029 1371601.0 311.436798 2707.0 424.124359 3628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120009 PEPMASS=441.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]chromene-3-carbonitri le CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H18N2O6/c1-26-15-8-11(9-16(27-2)20(15)28-3)17-13(10-23)21(24)30-19-12-6-4-5-7-14(12)29-22(25)18(17)19/h4-9,17H,24H2,1-3H3 INCHIAUX=UKTFMPQSNSFGKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120009 SCANS=17574 60.652321 2310.0 65.014099 354183.0 66.745354 2875.0 67.36837 2111.0 68.995293 21440.0 72.273033 2284.0 73.957321 2981.0 78.918663 5904.0 86.767632 2386.0 92.381363 3483.0 104.049896 4498.0 112.985283 21480.0 146.96109 11282.0 172.093842 2490.0 174.956039 2642.0 179.747559 2385.0 304.91449 5552.0 372.890594 3257.0 406.25946 2589.0 430.383667 3129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120010 PEPMASS=313.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1OC INCHI=InChI=1S/C18H16O5/c1-20-15-7-4-12(9-17(15)21-2)3-6-14(19)13-5-8-16-18(10-13)23-11-22-16/h3-10H,11H2,1-2H3/b6-3+ INCHIAUX=GGMKKMHAXFYCRV-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120010 SCANS=17575 50.015739 5163.0 51.023529 4981.0 53.002789 21530.0 55.018318 41983.0 57.034069 4746.0 61.762009 3420.0 65.038986 168633.0 66.046783 7504.0 67.018318 16034.0 68.997513 134656.0 69.034019 8971.0 71.013008 6194.0 71.049004 3787.0 76.579422 4053.0 77.038857 6113.0 78.046654 6150.0 78.737587 3520.0 79.054558 170847.0 81.03363 5940.0 84.960037 6504.0 89.038567 48315.0 90.046272 3915.0 91.054367 192982.0 92.062119 42141.0 93.033386 4283.0 95.012909 122837.0 95.049088 15292.0 102.046516 28570.0 103.054207 296339.0 104.278938 4185.0 105.033524 82009.0 105.069923 348542.0 107.049316 30236.0 109.028343 19387.0 115.054153 35808.0 117.033623 59154.0 117.069199 5970.0 118.041367 103261.0 119.049133 326704.0 120.056931 217242.0 121.028648 8589.0 121.06469 22133.0 122.036163 16932.0 123.044113 19291.0 124.051613 32330.0 125.02346 41059.0 130.041336 31599.0 131.049332 42873.0 132.056931 505597.0 133.028336 248718.0 133.064835 271455.0 134.03566 4277.0 135.043991 423751.0 135.080322 73854.0 137.023392 8324.0 137.059662 7947.0 138.06813 28562.0 139.038986 20602.0 139.075638 61113.0 145.028564 51285.0 146.036224 89479.0 147.043961 264334.0 148.051834 1539958.0 149.0233 2966240.0 151.038773 7401.0 151.07515 14893.0 152.047318 7384.0 152.062347 4856.0 157.963989 4017.0 158.035965 5857.0 159.044128 21183.0 160.051773 512642.0 161.02298 6470.0 161.059601 85123.0 163.075302 3929895.0 165.054642 17656.0 165.069916 8132.0 166.077484 5275.0 169.064651 5873.0 174.03006 4778.0 175.025589 7032.0 175.03894 458270.0 176.046753 569143.0 181.064835 24961.0 183.079437 7403.0 191.07016 5909201.0 191.760468 5054.0 193.064621 4504.0 194.072357 9790.0 195.080261 26748.0 196.087967 43505.0 197.05954 25680.0 198.066193 4400.0 205.625427 5411.0 208.104752 5901.0 208.123886 6817.0 209.060318 25489.0 211.075348 9750.0 212.083054 16457.0 221.059174 7096.0 222.067505 21937.0 223.075531 17344.0 224.082962 39807.0 225.054352 9658.0 227.070068 5626.0 227.107132 16615.0 237.054886 6646.0 238.063263 6071.0 239.070496 23732.0 240.078049 16897.0 241.08577 4572.0 251.070694 41714.0 252.077744 39831.0 254.094452 4984.0 255.070694 5109.0 255.101364 44977.0 266.056183 5607.0 267.065887 16209.0 271.096954 40238.0 279.06427 4833.0 280.073151 17253.0 281.081543 18549.0 282.087463 20271.0 283.095612 56812.0 285.110657 35549.0 295.096893 15970.0 297.074554 14305.0 298.08252 8610.0 313.106476 7087188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120011 PEPMASS=335.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1OC INCHI=InChI=1S/C18H16O5/c1-20-15-7-4-12(9-17(15)21-2)3-6-14(19)13-5-8-16-18(10-13)23-11-22-16/h3-10H,11H2,1-2H3/b6-3+ INCHIAUX=GGMKKMHAXFYCRV-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120011 SCANS=17576 50.458199 2254.0 70.497917 1934.0 70.964737 2157.0 73.040031 2142.0 82.382942 2551.0 83.243561 2157.0 93.078529 2854.0 93.639793 2014.0 97.452187 2375.0 99.805779 2808.0 104.761047 2638.0 166.930069 2233.0 167.566833 2289.0 280.358856 2171.0 335.088196 116512.0 335.125885 6486.0 335.1828 4812.0 335.219147 54003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120012 PEPMASS=318.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(dibenzo[b,d]furan-2-ylsulfonyl)methylamino]acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C15H13NO5S/c1-16(9-15(17)18)22(19,20)10-6-7-14-12(8-10)11-4-2-3-5-13(11)21-14/h2-8H,9H2,1H3,(H,17,18) INCHIAUX=PRFLFNZNIONTPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120012 SCANS=17577 50.04166 2692.0 51.470329 2460.0 63.962021 51489.0 64.969803 28569.0 84.546127 2854.0 98.056534 2338.0 104.340073 3059.0 112.985474 14564.0 113.988998 4341.0 118.716133 2737.0 143.050262 15384.0 155.107285 2558.0 167.050278 1116403.0 183.045044 42412.0 185.060562 12602.0 196.076462 12216.0 209.426605 7041.0 211.040131 286673.0 231.012177 1588395.0 257.335266 2526.0 260.039032 56188.0 273.04071 5716.0 288.062042 3567.0 318.044067 713314.0 318.111542 17844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120013 PEPMASS=320.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(dibenzo[b,d]furan-2-ylsulfonyl)methylamino]acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C15H13NO5S/c1-16(9-15(17)18)22(19,20)10-6-7-14-12(8-10)11-4-2-3-5-13(11)21-14/h2-8H,9H2,1H3,(H,17,18) INCHIAUX=PRFLFNZNIONTPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120013 SCANS=17578 69.304123 2658.0 73.26915 2239.0 79.566109 2254.0 88.039467 4105.0 103.054459 2389.0 115.054153 102285.0 139.054092 475884.0 143.049088 57670.0 148.052429 8964.0 155.049225 10363.0 167.048462 23450.0 169.064316 5756.0 171.0439 225162.0 181.085876 44857.0 183.043747 75895.0 185.040222 3912.0 185.059525 173927.0 195.055099 653842.0 196.05043 3947.0 203.717834 2697.0 206.279266 2417.0 211.957047 3167.0 231.010757 241888.0 234.627182 2962.0 274.052704 156744.0 320.059021 12784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120014 PEPMASS=342.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(dibenzo[b,d]furan-2-ylsulfonyl)methylamino]acetic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C15H13NO5S/c1-16(9-15(17)18)22(19,20)10-6-7-14-12(8-10)11-4-2-3-5-13(11)21-14/h2-8H,9H2,1H3,(H,17,18) INCHIAUX=PRFLFNZNIONTPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120014 SCANS=17579 55.1022 2200.0 60.100941 2612.0 80.110481 2565.0 82.438683 2248.0 83.215927 2586.0 91.378143 2098.0 100.458656 2082.0 100.468071 2579.0 104.339951 2730.0 136.273392 2689.0 177.852005 2524.0 226.53157 2492.0 342.039917 437636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120015 PEPMASS=637.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(dibenzo[b,d]furan-2-ylsulfonyl)methylamino]acetic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C15H13NO5S/c1-16(9-15(17)18)22(19,20)10-6-7-14-12(8-10)11-4-2-3-5-13(11)21-14/h2-8H,9H2,1H3,(H,17,18) INCHIAUX=PRFLFNZNIONTPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120015 SCANS=17580 51.02581 2815.0 52.902969 3135.0 60.283001 3207.0 63.961941 32465.0 64.969803 14173.0 65.020317 2819.0 65.224663 3411.0 73.986351 3267.0 77.829208 2734.0 100.220703 2785.0 114.776993 3585.0 118.703407 3424.0 143.049438 3785.0 158.04213 3687.0 167.050186 684688.0 183.044952 30196.0 185.060974 6381.0 185.47168 3256.0 196.07663 5030.0 196.463898 3263.0 209.641342 13343.0 211.040146 207412.0 231.012054 743143.0 260.038971 34161.0 318.044098 1092178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120016 PEPMASS=372.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1L9EVY CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC INCHI=InChI=1S/C22H30NO4/c1-23(2)10-9-16-13-21(26-5)22(27-6)14-17(16)18(23)11-15-7-8-19(24-3)20(12-15)25-4/h7-8,12-14,18H,9-11H2,1-6H3/q+1 INCHIAUX=RVBHVIRGZXRPRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120016 SCANS=17581 56.049911 67804.0 57.057869 6029.0 57.951351 6604.0 58.065578 10278958.0 58.18045 5640.0 65.039047 9127.0 66.046654 8320.0 67.054527 4345.0 71.073387 64727.0 72.081223 26758.0 75.044273 5635.0 78.046509 7207.0 79.054329 57329.0 80.062187 9973.0 81.033958 4863.0 82.065552 6527.0 88.6576 4273.0 89.334641 4529.0 91.054298 124641.0 91.060669 8180.0 92.384621 6269.0 95.049232 7549.0 97.064827 7339.0 103.05407 52643.0 104.293327 4746.0 105.033813 6336.0 105.069817 107925.0 106.041389 17043.0 107.049011 234714.0 108.057007 90521.0 109.064758 23343.0 115.053902 32571.0 116.062103 33660.0 117.069527 31292.0 118.041069 23274.0 119.049263 27325.0 119.058693 4726.0 120.057167 9377.0 121.064598 123690.0 122.07267 6345.0 123.08007 10162.0 124.051682 26946.0 125.059669 44155.0 128.061844 73267.0 129.069763 109597.0 130.077377 8349.0 131.049393 62925.0 131.075943 4369.0 131.085022 35429.0 132.056549 7384.0 133.064621 85119.0 134.072464 46152.0 135.04393 107001.0 135.080032 58750.0 136.051697 235665.0 137.05986 30090.0 139.075439 48231.0 141.070847 5001.0 142.041504 9795.0 143.048981 73871.0 144.056961 159057.0 145.064514 149448.0 146.07254 89494.0 146.096283 7934.0 147.080139 44044.0 148.051559 6821.0 149.059845 30262.0 149.083084 5820.0 149.095825 4970.0 150.053391 9203.0 150.067368 325814.0 151.075226 3851408.0 156.057037 9930.0 157.064621 19002.0 157.076843 7508.0 158.072449 1022160.0 159.043961 159877.0 159.057739 8003.0 159.0802 190516.0 159.103714 8076.0 160.05191 11003.0 160.088043 85972.0 161.059753 52606.0 161.096375 26945.0 162.067719 5624.0 163.059418 7182.0 163.075089 196851.0 163.099228 12789.0 164.082855 17188.0 164.107285 10442.0 165.09079 712324.0 173.059586 10826.0 174.067322 1159589.0 175.075562 55251.0 175.09848 48172.0 176.083038 101987.0 177.090958 78907.0 177.114792 7994.0 178.084641 6398.0 178.10141 5373.0 178.122498 25775.0 179.106659 19805.0 188.083755 9962.0 188.10672 59902.0 189.090744 1429802.0 190.08519 4466.0 190.12204 137869.0 191.108215 47592.0 192.101608 219022.0 193.107529 4921.0 195.080002 9515.0 197.096069 7339.0 203.10672 20717.0 203.127609 4310.0 204.101105 36389.0 205.107559 5079.0 206.117249 510579.0 207.125366 100249.0 208.0896 6707.0 208.132904 22568.0 209.096573 18664.0 210.497116 6887.0 218.116196 4798.0 220.131943 32394.0 221.095978 23241.0 221.141312 17046.0 222.105301 6119.0 223.076248 4682.0 223.110519 9302.0 224.08316 7185.0 225.090546 20770.0 226.09906 10042.0 227.107773 6501.0 233.061569 14373.0 237.091064 20222.0 238.098801 47530.0 238.134033 5126.0 239.106369 20735.0 241.124908 6483.0 247.074051 4795.0 248.079971 5662.0 249.089798 37500.0 250.099655 16670.0 251.106094 24639.0 252.114258 25005.0 253.086121 17107.0 253.121857 52417.0 254.093216 17607.0 254.126724 6802.0 255.102188 8323.0 263.107361 5614.0 264.11441 23629.0 265.085388 19157.0 265.121643 71755.0 266.094208 9352.0 266.129578 8174.0 267.101013 23485.0 268.108429 24528.0 269.117157 34001.0 269.151428 8724.0 279.102295 8546.0 280.109131 9580.0 281.116425 345954.0 282.124542 6111.0 283.097565 8626.0 283.132446 41362.0 285.111725 67656.0 295.132416 33822.0 296.139954 279935.0 297.112274 131796.0 297.148315 24964.0 298.15506 30308.0 299.127075 24762.0 300.134308 50809.0 311.12735 5904.0 312.135132 101558.0 314.150879 24872.0 327.158234 751564.0 329.17392 304669.0 340.190796 5521.0 341.197815 10498.0 342.169556 7936.0 356.184753 8400.0 357.193726 32509.0 370.360565 6108.0 372.216187 10810177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120017 PEPMASS=251.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,11-dioxododecanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C12H20O4/c1-10(13)6-2-3-7-11(14)8-4-5-9-12(15)16/h2-9H2,1H3,(H,15,16) INCHIAUX=OIAVTFGRDNUKCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120017 SCANS=17582 50.46521 2657.0 52.750771 2694.0 59.049679 30631.0 65.267174 2531.0 84.365143 3165.0 98.984062 26601.0 99.401497 2538.0 102.813278 2637.0 104.292542 2625.0 107.25528 2748.0 117.090286 4708.0 130.000931 2981.0 230.163879 3914.0 230.664673 3609.0 251.124954 5381219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120018 PEPMASS=227.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,11-dioxododecanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C12H20O4/c1-10(13)6-2-3-7-11(14)8-4-5-9-12(15)16/h2-9H2,1H3,(H,15,16) INCHIAUX=OIAVTFGRDNUKCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120018 SCANS=17583 57.034088 150554.0 60.992561 3022.0 69.034332 23908.0 71.049919 34952.0 73.958298 2765.0 76.790108 2160.0 81.034447 58102.0 83.050079 376591.0 85.856956 2319.0 90.93586 2337.0 97.065964 67795.0 97.072777 4799.0 99.081558 126475.0 109.065819 2944.0 111.081543 15051.0 113.097267 26022.0 116.997948 2239.0 125.060837 114903.0 125.097214 12005.0 130.983551 5603.0 139.1129 40267.0 141.092987 3154.0 142.992844 8661.0 143.071655 41552.0 149.097351 15159.0 150.024246 2537.0 162.999451 3347.0 165.128296 28397.0 183.10257 3253.0 183.139526 10285.0 185.406067 3497.0 191.108322 11190.0 209.118546 252032.0 227.129272 670353.0 261.272766 2236.0 306.73349 2633.0 315.583801 2564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120019 PEPMASS=211.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,11-dioxododecanoic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C12H20O4/c1-10(13)6-2-3-7-11(14)8-4-5-9-12(15)16/h2-9H2,1H3,(H,15,16) INCHIAUX=OIAVTFGRDNUKCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120019 SCANS=17584 51.023659 3455.0 53.039101 7170.0 55.018299 25484.0 55.054699 170716.0 59.04958 102971.0 62.819771 3317.0 65.038879 22882.0 66.046997 4191.0 67.054611 424988.0 69.070229 19843.0 69.493561 2778.0 69.772476 3005.0 71.049522 23886.0 73.02932 3368.0 78.01371 6317.0 79.021072 4425.0 79.054497 486588.0 81.070122 3621153.0 83.049347 391959.0 83.085693 6252.0 85.064919 65400.0 91.054314 441466.0 93.033607 18229.0 93.069923 128887.0 95.049232 28793.0 95.085548 20121.0 97.065033 12946.0 98.059776 5633.0 99.043747 3333.0 99.080482 192613.0 101.059662 642307.0 105.069832 452521.0 105.081497 4644.0 107.048843 4779.0 107.08548 208001.0 109.064781 2126206.0 111.043983 890390.0 117.069839 26455.0 117.381042 3568.0 119.085426 186665.0 121.101318 24147.0 123.117027 4552.0 125.059532 12475.0 127.075233 158488.0 129.043015 4783.0 129.054459 267783.0 129.07019 18082.0 131.08551 84878.0 133.101059 303982.0 135.080185 94520.0 136.207321 3826.0 142.077621 7098.0 145.085892 71598.0 145.099548 6867.0 145.786591 3289.0 147.065216 100552.0 147.116669 906183.0 149.096115 4938.0 149.132538 35634.0 151.111603 409558.0 153.090942 50379.0 157.101227 52401.0 165.127518 81411.0 175.111557 202526.0 187.959 4069.0 193.122101 727989.0 210.989258 3231.0 211.110245 5139.0 211.132446 119686.0 212.91568 3374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120020 PEPMASS=273.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,11-dioxododecanoic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CCCCC(=O)CCCCC(=O)O INCHI=InChI=1S/C12H20O4/c1-10(13)6-2-3-7-11(14)8-4-5-9-12(15)16/h2-9H2,1H3,(H,15,16) INCHIAUX=OIAVTFGRDNUKCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120020 SCANS=17585 53.29591 2330.0 53.336262 1928.0 57.034328 4531.0 61.881721 2327.0 82.405563 3528.0 83.050133 10987.0 92.384857 2894.0 92.996094 2555.0 99.081802 2782.0 102.740807 2148.0 104.293587 2757.0 111.515038 2038.0 188.733917 2086.0 209.118759 3202.0 209.624207 4155.0 227.12883 36497.0 273.132172 2426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120021 PEPMASS=357.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Arachidic acid CollisionEnergy:205060 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) INCHIAUX=VKOBVWXKNCXXDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120021 SCANS=17586 53.039299 296622.0 55.054871 2629733.0 59.049648 239188.0 60.559971 206537.0 67.054863 7661802.0 69.070541 1518694.0 71.049622 171000.0 73.980392 171001.0 79.054771 3416495.0 81.070396 11058892.0 83.049667 277478.0 83.086067 2273972.0 85.065201 1092193.0 86.169823 162400.0 89.463783 174449.0 89.891457 156694.0 91.054657 2563384.0 93.070297 7377045.0 95.08593 9923236.0 97.065277 197405.0 98.713654 155594.0 99.043922 363415.0 101.059662 766197.0 105.070198 7166389.0 107.085777 8534222.0 109.101433 6639681.0 115.075333 161786.0 117.070053 768877.0 117.717659 152405.0 118.697487 237105.0 119.085617 6371951.0 121.092506 300806.0 121.101372 5327906.0 123.080833 225355.0 123.116837 1008357.0 131.085281 1617754.0 133.101212 6665485.0 134.424973 192654.0 135.080414 727564.0 135.116699 5757222.0 137.095856 206052.0 137.132324 210986.0 139.767212 191539.0 143.085526 386808.0 145.101074 2516623.0 147.116714 5370930.0 149.095673 425705.0 149.132385 3378025.0 153.090408 301611.0 155.085724 277337.0 157.100479 900764.0 159.116623 2783068.0 161.132141 3988005.0 163.111313 329202.0 163.14769 1545986.0 167.106827 839880.0 169.100754 915386.0 171.117035 319144.0 173.132568 1231190.0 175.111404 326817.0 175.14801 1811739.0 177.127335 348647.0 177.164078 376144.0 179.105591 203280.0 181.122375 689380.0 183.116714 768627.0 185.13205 963437.0 185.475525 174688.0 187.148056 1678033.0 189.163376 986449.0 195.138077 1423412.0 196.124573 206275.0 197.132294 280533.0 199.146591 226783.0 201.163406 1828917.0 203.17926 351714.0 207.138199 775152.0 209.154144 379743.0 211.148026 915467.0 215.178726 2995321.0 217.19397 267632.0 221.153763 2041609.0 223.171219 212882.0 225.164505 223228.0 229.158524 263946.0 229.195251 939332.0 231.172821 181097.0 235.169601 850552.0 243.173065 257242.0 243.210953 1265258.0 247.168671 2077814.0 249.186508 197163.0 261.184143 1273456.0 275.2005 1550292.0 301.215027 289928.0 321.257812 1157097.0 331.773468 188795.0 339.266235 1957769.0 357.278015 36286180.0 359.307404 191261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120022 PEPMASS=468.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro(2-pyridyl))-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindo l-3-yl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc(Cl)cn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H19Cl2N3O3/c1-14-19(12-23(30)28-22-10-7-17(26)13-27-22)20-11-18(32-2)8-9-21(20)29(14)24(31)15-3-5-16(25)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,28,30) INCHIAUX=FMBYXXBOTCCMFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120022 SCANS=17587 74.015251 4496.0 75.023109 26075.0 79.017906 28451.0 81.070007 12454.0 83.085587 5023.0 84.080643 15549.0 85.064888 14544.0 86.999672 182181.0 102.091003 46469.0 110.999489 13319.0 111.043762 6216.0 114.994247 20485.0 123.116402 3973.0 129.009827 57501.0 129.021088 124827.0 130.005264 7511.0 138.994293 4104788.0 139.004623 158197.0 139.419495 4013.0 154.999969 51010.0 174.091034 265658.0 248.997269 16882.0 267.008179 22611.0 270.068115 5403.0 296.047363 6125.0 297.053558 4966.0 311.292694 67673.0 312.077545 532865.0 314.094666 26878.0 340.073151 30847.0 341.540436 3902.0 354.134918 4004.0 368.350189 12359.0 435.053772 12281.0 450.077576 61087.0 468.086365 636412.0 468.440033 193005.0 468.500122 3527.0 539.165527 3615.0 667.516541 3466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120023 PEPMASS=466.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro(2-pyridyl))-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindo l-3-yl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc(Cl)cn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H19Cl2N3O3/c1-14-19(12-23(30)28-22-10-7-17(26)13-27-22)20-11-18(32-2)8-9-21(20)29(14)24(31)15-3-5-16(25)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,28,30) INCHIAUX=FMBYXXBOTCCMFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120023 SCANS=17588 50.447781 2555.0 56.32111 2423.0 62.525242 2391.0 69.34185 2293.0 73.95932 2903.0 94.648567 2527.0 111.000481 16192.0 114.939957 2436.0 127.006577 183757.0 153.011032 2958.0 154.990494 3069.0 157.052841 16933.0 158.060776 168270.0 158.41243 2609.0 184.040222 53432.0 199.063492 23433.0 210.030319 4870.0 217.953918 2872.0 253.029907 3359.0 254.037735 18339.0 255.045502 33191.0 264.994354 6111.0 265.03067 4036.0 266.037384 33922.0 267.045013 20551.0 268.05365 6059.0 269.061096 48469.0 270.068604 6383.0 278.039062 5049.0 279.045807 13558.0 282.032562 121373.0 282.067871 7089.0 294.068481 10710.0 295.039917 11707.0 297.055695 43786.0 301.050873 3126.0 310.063232 9523.0 312.079437 107380.0 312.118713 5889.0 338.058655 151567.0 466.072266 224338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120024 PEPMASS=490.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro(2-pyridyl))-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindo l-3-yl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc(Cl)cn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H19Cl2N3O3/c1-14-19(12-23(30)28-22-10-7-17(26)13-27-22)20-11-18(32-2)8-9-21(20)29(14)24(31)15-3-5-16(25)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,28,30) INCHIAUX=FMBYXXBOTCCMFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120024 SCANS=17589 64.353691 2644.0 66.746147 3161.0 79.37056 2195.0 88.479538 2503.0 104.29464 2634.0 119.849747 2502.0 136.213699 2710.0 157.978088 2758.0 226.331085 2865.0 257.906738 2743.0 417.214844 2985.0 478.36615 2832.0 490.068268 388324.0 490.341339 9100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120025 PEPMASS=502.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro(2-pyridyl))-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindo l-3-yl}acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc(Cl)cn1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C24H19Cl2N3O3/c1-14-19(12-23(30)28-22-10-7-17(26)13-27-22)20-11-18(32-2)8-9-21(20)29(14)24(31)15-3-5-16(25)6-4-15/h3-11,13H,12H2,1-2H3,(H,27,28,30) INCHIAUX=FMBYXXBOTCCMFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120025 SCANS=17590 57.807232 2677.0 62.416019 2418.0 64.60936 2612.0 66.753143 2882.0 73.963043 3091.0 127.006889 13255.0 129.003662 9789.0 149.931381 2980.0 154.990479 4538.0 155.008255 4554.0 156.987595 4789.0 158.060349 3527.0 207.604309 5964.0 207.627304 8600.0 346.068146 3494.0 466.075287 17660.0 500.374207 2762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120026 PEPMASS=388.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C21H25NO6/c1-11-17(21(24)28-5)18(19-13(22-11)7-6-8-14(19)23)12-9-15(25-2)20(27-4)16(10-12)26-3/h9-10,18,22H,6-8H2,1-5H3 INCHIAUX=OQVPVEPWRLNVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120026 SCANS=17591 63.714748 3677.0 65.737877 3186.0 82.439438 3589.0 84.193497 3728.0 88.998291 2600.0 90.75312 2938.0 91.054497 4831.0 94.421982 3084.0 104.049316 4113.0 105.069687 3504.0 115.054123 13666.0 117.057503 28713.0 117.065582 3956.0 124.795319 3418.0 130.065247 18563.0 131.072906 3721.0 132.044327 4773.0 132.080597 19375.0 147.067184 3373.0 149.046432 5620.0 159.068604 3957.0 160.075531 1741127.0 161.084213 18328.0 162.091476 28819.0 164.070389 13007.0 175.099075 27116.0 176.071259 3107.0 178.085861 4614.0 178.581314 3614.0 188.070374 2476685.0 188.768356 3776.0 190.08609 45473.0 192.064804 18695.0 193.072937 6815.0 195.064026 4692.0 209.191711 6586.0 219.250107 6542.0 220.096558 7138232.0 220.950043 13036.0 221.099701 3949.0 280.095642 7071.0 282.1138 4505.0 298.104889 4829.0 303.217377 3942.0 310.107391 3634.0 312.12265 7614.0 321.277069 3314.0 324.122131 12636.0 326.101349 24209.0 356.147827 64422.0 388.163239 3664.0 402.405304 3669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120027 PEPMASS=386.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C21H25NO6/c1-11-17(21(24)28-5)18(19-13(22-11)7-6-8-14(19)23)12-9-15(25-2)20(27-4)16(10-12)26-3/h9-10,18,22H,6-8H2,1-5H3 INCHIAUX=OQVPVEPWRLNVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120027 SCANS=17592 50.093479 2770.0 65.002853 14385.0 69.738533 2391.0 70.056152 2532.0 79.777351 2618.0 81.034363 24390.0 88.554787 2271.0 93.034653 11693.0 95.013657 3205.0 96.992767 5028.0 97.029381 11218.0 109.029381 26249.0 109.840088 2840.0 110.000793 16901.0 112.986832 3666.0 120.993233 26518.0 122.000763 3362.0 123.008873 13483.0 124.987923 2987.0 125.024292 24274.0 125.99572 33305.0 130.06636 4652.0 130.443451 2909.0 137.02449 179747.0 137.995834 33656.0 138.032547 11565.0 140.011292 3752.0 141.01918 20252.0 142.066177 5241.0 146.0616 5337.0 148.040955 17990.0 148.077103 25715.0 149.048233 4224.0 153.01947 71881.0 153.055695 27979.0 153.990799 15798.0 155.035187 48575.0 158.061279 57611.0 160.076996 35592.0 162.056305 16755.0 164.072037 5226.0 168.043213 21416.0 169.014328 4281.0 174.056396 19933.0 176.071655 2669.0 181.015778 3037.0 186.055893 4070.0 191.059296 5643.0 203.059219 28851.0 214.99614 2582.0 216.066788 3633.0 218.082596 111446.0 223.048904 4275.0 235.049652 26848.0 254.081863 3864.0 265.073853 5209.0 268.064148 3258.0 281.069702 16957.0 282.077209 50580.0 284.057465 4940.0 285.064972 4115.0 292.062531 3135.0 294.041534 13243.0 294.075073 7447.0 296.092102 19755.0 297.102295 27518.0 299.080383 6207.0 309.064606 16922.0 312.126495 15316.0 314.103729 14149.0 322.20282 2662.0 323.07605 2850.0 324.089172 22261.0 325.094421 20653.0 326.065643 4622.0 338.102081 3248.0 340.117249 4729.0 341.092712 6424.0 354.132996 3092.0 356.113495 13792.0 371.137939 28245.0 386.161469 819330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120028 PEPMASS=410.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C21H25NO6/c1-11-17(21(24)28-5)18(19-13(22-11)7-6-8-14(19)23)12-9-15(25-2)20(27-4)16(10-12)26-3/h9-10,18,22H,6-8H2,1-5H3 INCHIAUX=OQVPVEPWRLNVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120028 SCANS=17593 53.591839 3072.0 59.692749 2511.0 61.795219 2688.0 75.61702 2860.0 90.645828 2865.0 92.422836 2747.0 172.299362 2768.0 395.132263 21903.0 408.008026 3155.0 410.156586 4060453.0 412.324921 3210.0 428.166809 80414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120029 PEPMASS=422.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-pentahydroquinoline -3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C21H25NO6/c1-11-17(21(24)28-5)18(19-13(22-11)7-6-8-14(19)23)12-9-15(25-2)20(27-4)16(10-12)26-3/h9-10,18,22H,6-8H2,1-5H3 INCHIAUX=OQVPVEPWRLNVGD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120029 SCANS=17594 74.000458 2934.0 110.001022 4790.0 120.026329 2543.0 120.993057 3849.0 125.02459 5229.0 125.995628 11151.0 136.300522 3095.0 137.024536 34858.0 137.995987 5743.0 148.039856 2948.0 148.076263 3254.0 153.019485 19999.0 153.055771 11316.0 153.991409 4627.0 155.035355 5683.0 158.06102 9885.0 160.077347 9753.0 168.043427 5459.0 188.035843 2956.0 203.058807 5779.0 216.648132 2386.0 218.082733 52432.0 235.050095 3843.0 274.99176 2821.0 282.077911 11062.0 296.093872 4926.0 297.100647 13114.0 309.06424 4496.0 312.124634 10604.0 314.106995 2722.0 324.088867 4807.0 325.095215 4638.0 340.119781 3866.0 356.11319 5399.0 386.161591 384579.0 433.567413 2558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120030 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-3-10-6-4-5-7-11(10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JGNWJKYXIYCHLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120030 SCANS=17595 54.93219 3135.0 55.645988 3189.0 58.995399 4050.0 66.749092 3560.0 67.164627 3483.0 79.054329 16190.0 79.152992 3348.0 84.985718 6747.0 90.899689 3006.0 91.053978 7984.0 92.386902 5537.0 106.065018 150752.0 108.055496 6447.0 111.043259 3742.0 115.054153 3775.0 117.057442 25615.0 117.069351 14392.0 119.072762 53051.0 120.080788 21264.0 121.088097 5181.0 122.096527 6600.0 124.050522 6453.0 125.016403 4802.0 130.064911 95033.0 132.080551 12917.0 133.052078 32561.0 134.059921 141436.0 134.096161 117714.0 137.0457 50598.0 139.990982 21478.0 143.07309 26052.0 144.080627 126890.0 145.088455 50230.0 149.045578 93547.0 150.053482 90947.0 150.995926 31391.0 151.061279 252847.0 152.026855 7204.0 153.023056 3796.0 154.006927 3759.0 160.07547 54473.0 161.045639 7280.0 162.05365 42877.0 162.090012 5213.0 163.06105 111003.0 168.022263 65755.0 170.038025 8202.0 176.052322 4754.0 177.022461 7288.0 179.055206 4657.0 181.017578 1196378.0 182.025787 6303.0 183.032608 31641.0 186.03302 7263.0 195.033264 4144854.0 195.921722 3109.0 209.268738 7923.0 213.043335 47250.0 222.044006 16580.0 223.028046 5149572.0 236.059738 47055.0 253.351562 3596.0 297.066681 7259.0 307.895355 3437.0 326.105682 41661.0 344.116821 345391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120031 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-3-10-6-4-5-7-11(10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JGNWJKYXIYCHLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120031 SCANS=17596 57.975201 29915.0 65.014442 4653.0 65.998413 9860.0 68.692291 2662.0 79.030083 77419.0 82.715141 2600.0 87.93512 2517.0 92.399338 4516.0 99.858673 2695.0 104.308311 2788.0 106.041107 41844.0 117.534019 2863.0 121.349823 2418.0 122.03624 11331.0 124.051064 3494.0 134.023483 49532.0 137.005676 5998.0 138.013199 54583.0 145.077042 6606.0 146.17337 3079.0 147.031296 28077.0 149.046951 971445.0 152.028931 36079.0 159.06926 18416.0 160.04007 3160.0 162.055283 12531.0 165.042068 61655.0 179.003433 168325.0 180.011261 1440969.0 181.019073 882407.0 192.04892 140607.0 193.01918 56152.0 195.034561 113539.0 220.685242 3057.0 221.013947 96888.0 268.120636 133704.0 299.097626 12397.0 342.103088 781059.0 414.153107 3621.0 626.870605 2787.0 652.543457 3873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120032 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-3-10-6-4-5-7-11(10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JGNWJKYXIYCHLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120032 SCANS=17597 73.924004 2270.0 91.104248 2497.0 92.387329 2817.0 97.389397 2373.0 102.970161 2366.0 144.079727 2620.0 159.864502 2768.0 173.043213 9997.0 195.033997 14287.0 197.028564 4027.0 204.007339 81283.0 216.045273 2774.0 217.015045 3452.0 223.029129 3621.0 245.010086 21841.0 249.311691 2765.0 264.164154 3788.0 361.668365 3050.0 365.572815 11480.0 366.099243 1841801.0 366.57309 3686.0 703.88147 3233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120033 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-3-10-6-4-5-7-11(10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JGNWJKYXIYCHLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120033 SCANS=17598 58.633621 3388.0 79.030037 13488.0 92.399223 3826.0 96.242081 3702.0 106.04007 3872.0 122.511726 3136.0 123.945358 3196.0 134.023804 5482.0 136.238129 3729.0 149.046753 83806.0 152.028381 5590.0 179.003021 18582.0 180.011185 134508.0 181.018845 83991.0 191.401215 3029.0 192.049805 12195.0 195.035263 4719.0 209.567169 13087.0 221.01384 3491.0 268.119965 14095.0 342.10318 244375.0 485.230377 3052.0 548.725769 3223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120034 PEPMASS=369.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-{N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3c(C)ccc(F)c23)cc1 INCHI=InChI=1S/C21H21FN2O3/c1-12-4-9-17(22)18-16(13(2)24-19(12)18)10-11-23-20(25)14-5-7-15(8-6-14)21(26)27-3/h4-9,24H,10-11H2,1-3H3,(H,23,25) INCHIAUX=IGRYTYLFEVLZJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120034 SCANS=17599 53.038872 4308.0 72.837067 2813.0 73.961601 3072.0 74.78067 2972.0 75.0233 5901.0 79.017998 4301.0 83.049477 5925.0 89.453217 2951.0 100.633209 3172.0 103.0177 34060.0 109.044273 5793.0 111.043983 12290.0 120.020943 4168.0 123.060493 4515.0 128.0616 13694.0 135.0439 74037.0 143.085693 22966.0 147.059769 3844.0 148.05574 23756.0 149.062927 41761.0 149.076035 39609.0 153.054459 13345.0 153.069366 4713.0 154.064682 5981.0 155.072632 20336.0 162.071274 36924.0 163.038406 362702.0 163.078552 11783.0 163.091568 17984.0 164.086609 16258.0 168.080688 4339.0 170.081345 5096.0 170.096222 57802.0 171.124451 3331.0 173.075745 17020.0 174.070999 93179.0 175.079071 1359497.0 176.086594 4156.0 177.089981 6245.0 178.102219 6403.0 180.064865 5480.0 188.08609 11844.0 189.094543 17041.0 190.102448 4196726.0 206.080841 152275.0 239.091904 3506.0 352.135345 3294.0 369.160248 146209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120035 PEPMASS=391.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-{N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3c(C)ccc(F)c23)cc1 INCHI=InChI=1S/C21H21FN2O3/c1-12-4-9-17(22)18-16(13(2)24-19(12)18)10-11-23-20(25)14-5-7-15(8-6-14)21(26)27-3/h4-9,24H,10-11H2,1-3H3,(H,23,25) INCHIAUX=IGRYTYLFEVLZJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120035 SCANS=17600 53.901451 2348.0 60.546619 2256.0 70.994957 2588.0 72.379517 2521.0 89.573776 2584.0 102.376839 2267.0 139.403687 2289.0 149.023315 16192.0 150.390823 2476.0 152.9711 2603.0 179.545731 2722.0 184.941345 2704.0 324.855347 2807.0 359.796539 2676.0 378.0625 2408.0 391.14212 636992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120036 PEPMASS=367.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-{N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3c(C)ccc(F)c23)cc1 INCHI=InChI=1S/C21H21FN2O3/c1-12-4-9-17(22)18-16(13(2)24-19(12)18)10-11-23-20(25)14-5-7-15(8-6-14)21(26)27-3/h4-9,24H,10-11H2,1-3H3,(H,23,25) INCHIAUX=IGRYTYLFEVLZJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120036 SCANS=17601 51.10535 2897.0 60.76474 2428.0 66.756378 2677.0 69.162842 2247.0 121.029503 41405.0 137.027176 2432.0 162.072144 28981.0 162.085175 2517.0 176.087982 3161.0 178.051056 256106.0 193.055038 3417.0 209.271301 2480.0 209.942398 2819.0 211.836212 2739.0 282.976044 2973.0 306.98175 3400.0 316.984375 5911.0 323.155914 9209.0 329.045746 3375.0 366.980286 54312.0 367.146332 884974.0 443.799194 2464.0 515.508972 2362.0 598.656128 2744.0 678.525635 2963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120037 PEPMASS=413.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-{N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3c(C)ccc(F)c23)cc1 INCHI=InChI=1S/C21H21FN2O3/c1-12-4-9-17(22)18-16(13(2)24-19(12)18)10-11-23-20(25)14-5-7-15(8-6-14)21(26)27-3/h4-9,24H,10-11H2,1-3H3,(H,23,25) INCHIAUX=IGRYTYLFEVLZJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120037 SCANS=17602 72.997063 2455.0 77.951607 2448.0 80.158043 2162.0 80.601387 2163.0 82.412041 2173.0 104.303719 3575.0 130.240845 2302.0 157.786438 2189.0 178.050705 3849.0 179.942245 2503.0 192.989273 10063.0 224.13446 3127.0 239.87822 2364.0 242.986404 5043.0 254.985916 3010.0 350.537445 2902.0 367.14624 46107.0 392.973175 20643.0 412.97287 32973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120038 PEPMASS=471.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST086022 CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH+]c(O)c(CN(CC3CCCO3)[S+](=O)([O-])c3cccc4nsnc34)cc2c1 INCHI=InChI=1S/C22H22N4O4S2/c1-14-7-8-18-15(10-14)11-16(22(27)23-18)12-26(13-17-4-3-9-30-17)32(28,29)20-6-2-5-19-21(20)25-31-24-19/h2,5-8,10-11,17H,3-4,9,12-13H2,1H3,(H-,23,27,28,29)/p+1 INCHIAUX=FROWBEJFMUEXFK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120038 SCANS=17603 55.370419 4443.0 65.039291 7158.0 67.054787 10624.0 77.039253 9392.0 77.847557 4943.0 85.065018 37543.0 91.054153 37505.0 92.382523 5275.0 98.060204 24546.0 99.06768 6120.0 102.046516 6168.0 103.054314 100280.0 104.049347 22204.0 104.296738 5018.0 105.070137 5550.0 115.054298 159382.0 116.049599 9837.0 116.063011 8529.0 117.069931 471764.0 127.053818 6179.0 128.049835 25350.0 128.061783 159567.0 129.057785 77189.0 129.069778 466261.0 130.065277 116584.0 130.07782 82326.0 132.044388 330194.0 142.065262 346093.0 142.078079 11037.0 143.073105 268666.0 143.085327 9961.0 144.080872 10869739.0 145.065384 55976.0 146.060532 10139.0 154.065277 249970.0 155.061188 37317.0 156.044617 11067.0 157.052216 621937.0 160.075806 660852.0 165.055054 24286.0 170.059158 41871.0 171.06546 6947.0 171.494934 8906.0 172.07576 29847966.0 174.091507 124797.0 185.107773 9581.0 190.086349 131642.0 209.100769 9644.0 213.102203 561915.0 214.104385 8623.0 217.134216 24981.0 232.134064 34535.0 387.057495 27180.0 471.115326 424425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120039 PEPMASS=493.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST086022 CollisionEnergy:205060 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH+]c(O)c(CN(CC3CCCO3)[S+](=O)([O-])c3cccc4nsnc34)cc2c1 INCHI=InChI=1S/C22H22N4O4S2/c1-14-7-8-18-15(10-14)11-16(22(27)23-18)12-26(13-17-4-3-9-30-17)32(28,29)20-6-2-5-19-21(20)25-31-24-19/h2,5-8,10-11,17H,3-4,9,12-13H2,1H3,(H-,23,27,28,29)/p+1 INCHIAUX=FROWBEJFMUEXFK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120039 SCANS=17604 54.31953 3129.0 69.825722 3387.0 71.783691 3079.0 77.649887 3411.0 92.393173 3100.0 95.82119 3818.0 98.760483 3451.0 104.299316 4391.0 110.643227 3294.0 117.069969 13347.0 129.069794 19931.0 130.065247 7167.0 142.06459 6625.0 144.080902 331082.0 157.052444 14457.0 160.075668 20371.0 165.055435 24163.0 172.075729 619063.0 186.00975 4246.0 193.049377 4233.0 194.057739 851259.0 195.065033 4897.0 213.102066 4229.0 223.084259 1193918.0 249.97142 14528.0 293.126099 78443.0 322.029724 22723.0 493.097595 6822198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120040 PEPMASS=469.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST086022 CollisionEnergy:205060 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH+]c(O)c(CN(CC3CCCO3)[S+](=O)([O-])c3cccc4nsnc34)cc2c1 INCHI=InChI=1S/C22H22N4O4S2/c1-14-7-8-18-15(10-14)11-16(22(27)23-18)12-26(13-17-4-3-9-30-17)32(28,29)20-6-2-5-19-21(20)25-31-24-19/h2,5-8,10-11,17H,3-4,9,12-13H2,1H3,(H-,23,27,28,29)/p+1 INCHIAUX=FROWBEJFMUEXFK-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120040 SCANS=17605 57.975288 25722.0 62.978531 2586.0 63.9585 4024.0 63.962078 83291.0 64.969917 80249.0 67.472076 2357.0 67.568512 2845.0 74.913063 2887.0 79.568779 2761.0 79.957024 11159.0 91.030029 53283.0 104.308502 3926.0 112.984734 2999.0 118.041382 3426.0 123.002136 3109.0 135.002213 159414.0 136.010071 6764.0 137.017349 3509.0 150.013062 365210.0 150.997116 122304.0 152.005798 4683.0 153.012756 231413.0 158.060822 3641.0 163.020935 250037.0 171.068939 11914.0 177.710403 2803.0 178.992203 39424.0 180.250244 2906.0 198.964096 347235.0 201.090958 10057.0 203.057693 6633.0 206.075424 3465.0 226.982742 58970.0 234.070618 236724.0 269.128052 33839.0 280.989258 2980.0 298.032288 574988.0 305.065186 3944.0 306.070984 6090.0 320.072815 12218.0 405.138641 216353.0 469.100494 61639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120041 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rotenone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120041 SCANS=17606 65.269981 2802.0 66.729012 3674.0 68.293922 2739.0 79.054588 22074.0 81.069702 5786.0 91.054024 21895.0 92.356743 2700.0 93.069801 4170.0 94.707977 2650.0 95.012512 4068.0 97.536232 2623.0 103.053589 3458.0 105.033409 5179.0 105.06929 16443.0 107.048607 14244.0 108.05674 21549.0 109.028084 6343.0 109.064339 26164.0 115.054092 3534.0 117.069557 3504.0 118.627853 3175.0 119.048683 5772.0 119.085083 5445.0 121.064377 19410.0 122.035744 4756.0 123.044022 4259.0 124.051781 53933.0 124.851852 2983.0 125.059464 5875.0 126.031158 5162.0 128.062347 4922.0 129.069672 11377.0 131.049133 2905.0 133.028641 3552.0 133.064743 39767.0 135.043564 37489.0 135.079895 6243.0 136.051559 19852.0 139.075165 168798.0 141.069748 4011.0 142.077377 6878.0 143.08522 5218.0 145.064407 4595.0 147.043457 42971.0 147.079987 63841.0 148.051544 17950.0 149.023026 6823.0 149.059769 4370.0 150.067429 6217.0 151.037994 5761.0 151.061523 5312.0 151.075195 131698.0 152.061584 5442.0 153.053513 5907.0 155.069702 16379.0 157.063965 5874.0 159.04425 33023.0 161.023361 43697.0 161.059479 55562.0 161.095917 4783.0 162.067154 53047.0 163.03862 14231.0 163.074783 5624.0 165.053391 5658.0 165.06723 4037.0 165.090775 38495.0 167.034088 5817.0 167.070175 81692.0 167.084686 9250.0 169.063751 4699.0 170.072372 17947.0 171.07991 29305.0 173.059418 11437.0 174.066437 3620.0 175.038712 16411.0 175.074631 14312.0 176.046356 16282.0 177.054428 117199.0 178.061661 17950.0 179.069885 126272.0 181.048706 5870.0 185.059509 32032.0 185.095566 13811.0 187.038956 5111.0 189.054031 4055.0 189.090622 65954.0 191.050125 6741.0 191.070007 247359.0 192.077698 354976.0 193.085495 41520.0 195.0802 190520.0 195.095413 3194.0 197.059158 4007.0 198.067276 120770.0 199.074036 5361.0 203.069992 214077.0 205.049225 4345.0 211.074371 3533.0 213.090591 436271.0 219.064621 7107.0 220.072235 14330.0 223.074677 10897.0 226.060883 3147.0 229.085083 6733.0 235.256378 2992.0 241.085434 52513.0 309.076843 3752.0 321.112274 13575.0 349.103729 4821.0 367.153564 49354.0 377.134888 4232.0 395.148071 1254190.0 395.255463 214823.0 549.035889 2876.0 734.113647 3497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120042 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rotenone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120042 SCANS=17607 53.039051 6194.0 53.122791 2405.0 74.975128 2854.0 79.054398 15910.0 81.070168 4523.0 91.054398 13405.0 92.37291 2989.0 94.041389 4507.0 95.04892 3694.0 96.057083 3057.0 103.054123 3891.0 105.069771 6365.0 106.042084 2630.0 107.049477 3893.0 108.056587 13705.0 109.06469 17407.0 111.080963 2753.0 115.05381 3576.0 119.085564 4561.0 121.065063 22572.0 123.044762 3121.0 124.051857 32613.0 127.594307 2583.0 128.063232 3645.0 129.069763 10336.0 133.064362 23838.0 135.044052 17627.0 136.051727 9929.0 139.075439 59027.0 142.077026 2772.0 143.085617 4203.0 147.044418 24659.0 147.080551 26655.0 148.051605 16666.0 149.059128 4565.0 150.067062 6177.0 151.038818 4638.0 151.075363 78482.0 152.061508 3792.0 153.054016 3188.0 155.070328 6453.0 157.065002 4112.0 159.043945 17812.0 161.023254 28573.0 161.059677 37890.0 162.067795 29114.0 163.038986 4797.0 165.091766 18706.0 167.033661 4618.0 167.070374 33721.0 167.085312 4517.0 169.064941 4741.0 170.072861 16042.0 171.080643 6197.0 173.059204 4073.0 175.038589 6291.0 175.075653 5906.0 176.046585 14288.0 177.05452 65640.0 178.062027 5635.0 179.070312 44283.0 185.059937 12818.0 185.096069 9301.0 189.055466 2699.0 189.090866 28519.0 191.070267 129294.0 192.077988 141538.0 193.084946 14299.0 195.080429 95501.0 195.096664 3313.0 198.067551 71157.0 203.070023 82865.0 213.090881 172086.0 241.084961 24132.0 256.598938 2665.0 321.071564 3013.0 367.153076 26759.0 395.14859 482728.0 395.258789 27181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120043 PEPMASS=417.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rotenone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120043 SCANS=17608 53.041851 2321.0 66.736832 2369.0 73.944603 2517.0 74.675491 2496.0 77.968002 2306.0 93.439102 2513.0 98.788887 2469.0 118.448929 2233.0 142.523499 2521.0 190.923447 3221.0 277.41925 3376.0 293.151794 3926.0 311.163361 2868.0 321.371429 3091.0 417.130371 931096.0 435.141754 45275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120044 PEPMASS=417.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rotenone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120044 SCANS=17609 79.008911 2397.0 82.38784 2736.0 82.392593 3008.0 255.504593 2630.0 317.842682 3234.0 402.108185 2997.0 417.129852 2071862.0 435.140656 74542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120045 PEPMASS=393.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rotenone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 INCHIAUX=JUVIOZPCNVVQFO-HBGVWJBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120045 SCANS=17610 56.953758 2209.0 58.728661 2361.0 61.349079 2135.0 133.029541 2325.0 138.403763 2629.0 157.066025 18303.0 161.024506 36496.0 173.704575 2634.0 201.056122 22430.0 210.905258 11329.0 219.065369 2801.0 229.25177 3013.0 238.897171 3746.0 256.909546 12109.0 363.086731 2550.0 378.110413 4434.0 393.135193 57335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120046 PEPMASS=550.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}carbamoyl)meth ylthio]pyridine-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSc2ncccc2C(=O)O)cc1OC INCHI=InChI=1S/C28H27N3O7S/c1-35-22-11-16-7-9-29-21(19(16)13-24(22)37-3)10-17-12-23(36-2)25(38-4)14-20(17)31-26(32)15-39-27-18(28(33)34)6-5-8-30-27/h5-9,11-14H,10,15H2,1-4H3,(H,31,32)(H,33,34) INCHIAUX=BJVAIYSAEBZQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120046 SCANS=17611 50.97147 5080.0 66.15873 4544.0 78.034172 29651.0 80.049767 11185.0 82.399094 4867.0 82.995201 48159.0 91.053932 10676.0 96.044373 187092.0 97.010239 6249.0 100.021202 5850.0 110.005791 170524.0 110.060013 74646.0 115.054337 31602.0 116.048553 6026.0 124.021477 2320570.0 128.016403 227043.0 128.049484 17911.0 133.065048 9395.0 136.051315 5763.0 137.584015 6448.0 138.000748 7941048.0 138.054657 236114.0 140.049332 8351.0 142.031891 72314.0 142.065292 52882.0 144.044113 7349.0 144.080841 21489.0 145.064667 19958.0 146.05983 21568.0 147.080338 18541.0 148.05191 70536.0 151.062897 7163.0 152.016281 765085.0 152.070038 11860.0 153.078278 175823.0 153.995056 6866.0 155.036499 5761.0 156.044052 51867.0 157.051743 7345.0 157.088379 8607.0 158.060165 9283.0 159.067184 41595.0 160.05159 9057.0 160.07576 19956.0 161.059067 17966.0 162.06665 9555.0 166.086349 45453.0 168.011215 6515083.0 170.059479 68487.0 171.067673 1207865.0 172.006317 22534.0 172.0392 10745.0 172.075424 121956.0 174.053696 44288.0 174.092133 35219.0 175.075729 93707.0 186.054672 11527.0 187.062424 179468.0 188.069946 78046.0 190.086441 88949.0 196.006104 3757912.0 202.086044 3460046.0 203.093765 275007.0 203.115463 10309.0 230.079651 6881.0 243.111404 19850.0 248.09552 8262.0 258.078186 7174.0 259.086395 62467.0 263.090057 5067.0 265.098175 7298.0 271.052673 9466.0 271.084534 6789.0 272.09198 46001.0 273.100983 60207.0 275.081116 7392.0 278.080841 28536.0 278.115967 7944.0 279.085571 7173.0 279.115845 7981.0 280.095062 7447.0 283.051788 6983.0 287.080414 135351.0 288.087738 44377.0 291.113525 10786.0 292.096375 22574.0 293.100525 12245.0 294.110229 42205.0 295.107391 9218.0 297.12207 21279.0 299.082153 11250.0 300.087769 36343.0 301.096466 379788.0 302.104309 522905.0 304.083618 8872.0 305.130524 6193.0 306.073944 10043.0 306.112366 30465.0 307.114899 55290.0 308.124176 41665.0 309.122559 31319.0 311.138916 29674.0 315.045074 34623.0 315.076538 47039.0 315.113098 43607.0 316.084656 33727.0 317.092346 32051.0 318.100403 22386.0 319.10788 52325.0 322.105133 149029.0 323.106537 9771.0 323.140137 86132.0 324.121429 73957.0 325.117401 84083.0 329.090637 82577.0 330.099213 174409.0 331.071564 9639.0 331.10733 176613.0 332.077606 26885.0 332.116943 6079.0 333.122437 38795.0 337.118561 39670.0 338.138794 55043.0 339.133148 134757.0 340.14151 31443.0 345.123199 295293.0 346.091888 21253.0 346.131683 59496.0 347.101715 98284.0 349.117157 26723.0 351.136475 7506.0 355.164429 4825067.0 361.117889 224728.0 363.134399 8544.0 365.112762 139407.0 365.16275 6173.0 367.125336 5771.0 377.148651 439518.0 379.132507 17486.0 381.143036 80219.0 498.172058 6046.0 506.173065 47134.0 532.153076 19533.0 550.163391 4326979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120047 PEPMASS=548.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}carbamoyl)meth ylthio]pyridine-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSc2ncccc2C(=O)O)cc1OC INCHI=InChI=1S/C28H27N3O7S/c1-35-22-11-16-7-9-29-21(19(16)13-24(22)37-3)10-17-12-23(36-2)25(38-4)14-20(17)31-26(32)15-39-27-18(28(33)34)6-5-8-30-27/h5-9,11-14H,10,15H2,1-4H3,(H,31,32)(H,33,34) INCHIAUX=BJVAIYSAEBZQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120047 SCANS=17612 54.97065 2823.0 56.3736 3049.0 60.974831 5485.0 62.49678 3295.0 72.975052 34974.0 73.972328 3073.0 74.661217 2456.0 93.045891 47036.0 94.029747 60706.0 110.00692 312723.0 122.007233 4465.0 122.031853 3065.0 123.014801 16355.0 124.022423 54055.0 135.823242 3322.0 138.001465 6220.0 141.755005 2871.0 150.001663 329146.0 168.296494 2939.0 169.300262 2831.0 170.048889 16110.0 191.253738 2795.0 198.043167 86533.0 204.013412 3592.0 205.018204 3423.0 220.043472 6872.0 249.067078 4745.0 256.024658 2660.0 264.066437 4396.0 265.061249 21347.0 277.037933 19215.0 278.036652 6861.0 279.041748 4294.0 279.075073 8140.0 280.087158 4861.0 291.049835 5554.0 291.081024 4961.0 292.061188 103817.0 293.056335 114445.0 307.084717 43114.0 308.080048 44573.0 323.103668 121139.0 338.125641 4488.0 340.374847 3106.0 342.08786 3018.0 343.764038 3413.0 350.090118 37851.0 350.201447 3143.0 353.150116 45196.0 365.112701 25240.0 370.084351 5368.0 400.131927 19942.0 415.15274 6148.0 416.161804 60956.0 430.177429 177619.0 430.24411 6138.0 474.164886 24693.0 489.134857 6372.0 504.1604 269069.0 548.136047 3504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120048 PEPMASS=275.586 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}carbamoyl)meth ylthio]pyridine-3-carboxylic acid CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSc2ncccc2C(=O)O)cc1OC INCHI=InChI=1S/C28H27N3O7S/c1-35-22-11-16-7-9-29-21(19(16)13-24(22)37-3)10-17-12-23(36-2)25(38-4)14-20(17)31-26(32)15-39-27-18(28(33)34)6-5-8-30-27/h5-9,11-14H,10,15H2,1-4H3,(H,31,32)(H,33,34) INCHIAUX=BJVAIYSAEBZQNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120048 SCANS=17613 72.937477 4920.0 82.995117 22687.0 99.671249 2493.0 110.005867 81017.0 110.014389 2790.0 110.060158 25070.0 115.054626 6140.0 118.659073 4440.0 122.059952 4308.0 124.020683 3228.0 128.016357 93566.0 128.048981 4908.0 132.08046 3379.0 138.000809 1371953.0 138.054626 64626.0 139.004166 35474.0 140.016571 3975.0 142.065262 15949.0 144.044357 2891.0 144.080246 4248.0 146.059799 4619.0 147.06749 5330.0 148.051529 5057.0 150.001144 5873.0 150.054825 19924.0 150.995712 3122.0 152.016068 6180.0 152.070602 3245.0 152.083206 15578.0 153.078537 32922.0 156.044205 13586.0 157.08876 5620.0 158.060043 3012.0 159.067993 17742.0 160.07579 15097.0 161.063721 13748.0 164.310089 3038.0 165.078308 16753.0 166.086304 14307.0 168.011292 693072.0 169.01445 23911.0 170.060043 14471.0 171.067795 238945.0 172.075241 42446.0 174.054855 10869.0 174.091446 13277.0 175.061707 9840.0 175.075912 12773.0 176.574326 5672.0 177.07814 13378.0 178.050354 6559.0 178.086288 5202.0 180.88855 20535.0 184.087067 11468.0 187.062988 32570.0 187.67215 2822.0 188.070358 27851.0 190.086517 44573.0 196.006165 597808.0 197.009277 19983.0 197.891602 22342.0 202.086151 693322.0 203.093002 111941.0 204.064896 23398.0 204.098938 6417.0 208.882553 42928.0 215.901001 6159.0 226.893692 34706.0 245.574921 39349.0 246.078049 4158.0 249.909378 3170.0 252.58255 99402.0 252.871613 42260.0 253.084656 5428.0 264.098969 3304.0 266.58017 113235.0 267.080231 20134.0 273.032745 5912.0 275.58548 74676.0 275.889099 14920.0 276.087463 6782.0 293.129517 3415.0 297.123871 5072.0 307.111511 6108.0 308.124664 5084.0 316.255798 3270.0 321.123474 13428.0 322.107574 14372.0 323.138184 24229.0 324.122284 6777.0 325.118469 14859.0 335.140259 2875.0 336.118683 4485.0 337.118713 4891.0 338.135803 3203.0 339.132324 26936.0 340.142944 6570.0 349.117523 54965.0 350.119934 3269.0 351.133972 11473.0 355.164581 795446.0 356.167542 68641.0 365.151489 24060.0 367.162689 25516.0 441.617004 2925.0 468.460327 2731.0 493.064911 2790.0 561.363953 3470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120049 PEPMASS=327.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-chlorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2)N1 INCHI=InChI=1S/C18H15ClN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23) INCHIAUX=PWUCZOIMMZEDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120049 SCANS=17614 74.023956 198068.0 82.399353 3313.0 83.04805 2774.0 91.053757 2735.0 98.984077 57311.0 115.053329 19913.0 117.056442 11879.0 118.065033 76831.0 125.006866 2978.0 125.015007 49199.0 130.065033 175939.0 137.015152 23423.0 140.025024 15309.0 140.049133 4554.0 142.065292 36347.0 143.072235 12181.0 144.080933 38639.0 146.059845 111965.0 149.014755 6305.0 152.025497 19233.0 158.083252 12523.0 159.090958 23958.0 160.075378 5142.0 170.060257 10259.0 171.084351 2753.0 174.991486 6591.0 178.077576 2978.0 188.052216 5095.0 188.070328 129791.0 192.0923 16405.0 198.031235 30274.0 202.077606 7064.0 204.059021 6654.0 204.080521 193366.0 204.274719 2820.0 205.088531 41838.0 217.088394 224203.0 218.096191 1470586.0 219.103897 452329.0 219.12941 6494.0 230.09642 5220.0 231.103775 6451.0 238.040756 13588.0 239.049118 28045.0 240.057083 178064.0 242.072891 12402.0 252.056488 111699.0 253.065079 49278.0 254.072693 2446551.0 264.058197 3099.0 266.072845 6612.0 280.220825 3730.0 281.063324 46600.0 281.135895 3056.0 283.099731 29795.0 310.066559 3458.0 327.089569 335706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120050 PEPMASS=325.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(4-chlorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2)N1 INCHI=InChI=1S/C18H15ClN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23) INCHIAUX=PWUCZOIMMZEDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120050 SCANS=17615 51.527119 2125.0 55.16832 2337.0 63.236969 2741.0 66.748932 2666.0 67.091316 2094.0 71.013184 2509.0 72.004204 3022.0 72.008797 93038.0 92.050537 33125.0 116.050537 985608.0 118.666847 2950.0 125.016243 51632.0 142.065109 3387.0 150.01152 14874.0 156.069214 103992.0 167.06192 3695.0 169.077545 12210.0 196.016846 107533.0 216.081985 11778.0 218.096619 4099.0 239.051178 31307.0 250.04332 11685.0 252.05835 42793.0 253.054596 9871.0 253.737579 2857.0 254.074631 36727.0 264.058929 29482.0 279.070312 17022.0 281.084869 172684.0 325.07489 205675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120051 PEPMASS=371.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(4-chlorophenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2)N1 INCHI=InChI=1S/C18H15ClN2O2/c19-11-7-5-10(6-8-11)16-17-13(9-15(21-16)18(22)23)12-3-1-2-4-14(12)20-17/h1-8,15-16,20-21H,9H2,(H,22,23) INCHIAUX=PWUCZOIMMZEDLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120051 SCANS=17616 61.315529 2104.0 82.408051 3003.0 116.050568 21679.0 184.592758 2591.0 185.410568 2259.0 210.124466 3928.0 210.144577 3291.0 227.123016 2430.0 303.23407 3007.0 325.075134 11828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120052 PEPMASS=345.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC INCHI=InChI=1S/C17H18N2O6/c1-23-14-8-11(9-15(24-2)16(14)25-3)10-18-17(20)12-4-6-13(7-5-12)19(21)22/h4-9H,10H2,1-3H3,(H,18,20) INCHIAUX=YFGQYAGVKLHWNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120052 SCANS=17617 92.02668 19724.0 92.388893 3608.0 94.029694 3854.0 95.013763 44205.0 102.035072 4459.0 108.021523 87539.0 113.727142 2830.0 122.024643 1937766.0 130.992599 6306.0 133.065613 5731.0 134.04718 16221.0 134.069 6615.0 135.050095 3961.0 138.019684 87104.0 140.035172 58224.0 149.097 327968.0 150.019424 123172.0 150.100388 397521.0 151.102936 54070.0 152.106079 23644.0 153.055511 4671.0 157.992233 4002.0 163.027145 16949.0 164.034912 6876.0 165.042953 701582.0 166.014435 285821.0 166.030914 3610.0 167.020432 6685.0 168.014633 69293.0 168.989365 50944.0 169.018723 38220.0 178.050903 171462.0 179.05954 4025.0 180.066467 708227.0 192.030472 90701.0 192.066437 5879.0 193.037476 22307.0 194.03035 188194.0 195.033722 128108.0 200.058609 13438.0 206.044708 3895.0 207.053711 5114.0 222.076996 25437.0 232.047668 17649.0 272.043793 19571.0 280.982697 106358.0 284.044861 3445.0 300.038513 225725.0 314.054443 6713.0 315.062134 89707.0 324.970032 5487.0 329.078186 62060.0 330.085815 17801.0 345.108429 2895506.0 424.057648 3247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120053 PEPMASS=391.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC INCHI=InChI=1S/C17H18N2O6/c1-23-14-8-11(9-15(24-2)16(14)25-3)10-18-17(20)12-4-6-13(7-5-12)19(21)22/h4-9H,10H2,1-3H3,(H,18,20) INCHIAUX=YFGQYAGVKLHWNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120053 SCANS=17618 66.491051 2560.0 73.195351 2761.0 92.026421 4290.0 92.387817 3172.0 93.411057 2563.0 95.013733 15641.0 104.29641 2660.0 108.021729 27881.0 112.985542 3064.0 119.862419 2438.0 122.024673 514739.0 125.904892 2828.0 138.019547 20272.0 140.035019 16153.0 148.299149 2524.0 150.019485 32800.0 157.988861 2874.0 165.030609 4574.0 165.042953 195655.0 166.01445 69876.0 178.050964 37924.0 180.066605 199940.0 185.414566 3530.0 192.029877 22606.0 202.702942 2882.0 207.053558 3044.0 216.990768 3889.0 266.983826 4782.0 272.045715 3362.0 300.038574 55712.0 303.260132 3905.0 315.062164 28626.0 329.07785 4628.0 345.1091 1157142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120054 PEPMASS=347.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC INCHI=InChI=1S/C17H18N2O6/c1-23-14-8-11(9-15(24-2)16(14)25-3)10-18-17(20)12-4-6-13(7-5-12)19(21)22/h4-9H,10H2,1-3H3,(H,18,20) INCHIAUX=YFGQYAGVKLHWNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120054 SCANS=17619 53.039108 8506.0 57.0704 41770.0 58.073719 14435.0 60.991192 5213.0 61.049969 3429.0 61.98634 7393.0 65.039009 20824.0 66.046638 4650.0 67.054604 23202.0 67.100357 3530.0 69.033607 3180.0 77.308548 3309.0 78.0466 27493.0 79.05452 44743.0 80.062134 4280.0 80.447166 3426.0 81.033623 13380.0 81.069839 3942.0 82.040482 4159.0 86.981262 8425.0 89.038811 13844.0 90.046432 14269.0 90.292557 3112.0 91.054314 175332.0 92.025398 25811.0 92.057098 7400.0 93.033691 4173.0 93.070007 30303.0 94.040718 3648.0 94.073387 4683.0 95.049103 45231.0 99.64769 4075.0 105.033386 16282.0 105.06942 29012.0 106.041222 32122.0 106.073013 17234.0 107.049019 80912.0 107.085487 5916.0 108.043213 29690.0 108.056633 51603.0 109.046066 4805.0 109.064812 50623.0 110.07235 6207.0 113.992126 5258.0 118.040741 5454.0 119.048859 12996.0 120.020332 22730.0 120.056938 16479.0 121.028419 14149.0 121.06469 47544.0 122.035973 7864.0 122.068573 6343.0 123.043869 89254.0 123.080452 34429.0 127.012894 3642.0 134.036255 4443.0 135.043793 52079.0 135.054138 5812.0 135.08046 6946.0 136.016129 6737.0 136.051651 238666.0 136.061737 28361.0 136.083817 5225.0 137.059372 255578.0 138.030579 6458.0 138.067398 144195.0 139.007584 4461.0 141.002853 67539.0 142.009247 29076.0 142.023132 9037.0 143.015045 4267.0 148.051682 974561.0 149.059555 22382.0 150.018494 54393.0 150.077133 28645.0 151.023972 6432.0 151.038773 167768.0 151.079254 15998.0 152.007614 6901.0 153.090805 14239.0 154.009537 4377.0 154.023087 33285.0 154.062119 14639.0 155.026505 5649.0 160.061172 5345.0 161.068893 6571.0 162.072906 5209.0 165.054672 85849.0 166.018616 47078.0 166.062241 883535.0 167.024078 63646.0 168.01358 512416.0 168.028564 61043.0 169.021454 601778.0 169.034943 30399.0 169.086273 4053.0 170.027771 336507.0 171.013672 5789.0 171.033218 92850.0 172.034882 5286.0 178.026169 7858.0 179.018219 74197.0 180.022156 46206.0 181.085678 5384280.0 194.049011 52447.0 195.05217 82833.0 196.044815 667189.0 197.048126 480876.0 198.032394 25591.0 209.039627 18086.0 210.042587 7197.0 263.058044 6911.0 290.087952 15455.0 291.090698 39696.0 316.095856 3788.0 319.119751 5359.0 342.249146 3996.0 347.152863 2450632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120055 PEPMASS=346.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-nitrophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC INCHI=InChI=1S/C17H18N2O6/c1-23-14-8-11(9-15(24-2)16(14)25-3)10-18-17(20)12-4-6-13(7-5-12)19(21)22/h4-9H,10H2,1-3H3,(H,18,20) INCHIAUX=YFGQYAGVKLHWNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120055 SCANS=17620 57.070339 138477.0 58.07362 24548.0 60.360191 3550.0 61.98637 6113.0 73.436607 3517.0 81.070007 3638.0 83.693764 3259.0 86.981003 6499.0 91.054291 44285.0 92.025742 84122.0 93.07003 27511.0 94.072937 4662.0 95.049217 4097.0 103.054138 4699.0 105.069847 54027.0 106.073128 7075.0 107.084991 23314.0 108.042702 49561.0 108.055397 15098.0 109.064056 16362.0 113.991348 8177.0 118.643494 3463.0 119.085129 5895.0 120.0205 74356.0 121.064957 50162.0 121.100693 16219.0 122.059357 4029.0 122.067818 5705.0 123.043533 6601.0 124.052254 4188.0 128.00676 4455.0 131.085068 7117.0 133.050949 8507.0 135.053635 14805.0 135.066315 20321.0 135.080078 28778.0 136.015015 27983.0 136.061752 111093.0 136.08345 5223.0 138.05452 4523.0 138.067017 20973.0 139.006851 27325.0 139.074921 22072.0 140.0112 7587.0 141.002853 113986.0 142.010483 25667.0 142.022964 16869.0 143.017944 5149.0 144.092941 3878.0 148.061905 5699.0 150.018463 432886.0 150.055313 26983.0 150.077271 83315.0 152.006851 6356.0 152.027496 14324.0 152.070358 5081.0 153.002731 5923.0 153.030655 8030.0 154.023193 80353.0 154.062363 45849.0 159.116699 5928.0 160.061462 20380.0 161.069717 38372.0 161.107346 7548.0 162.075958 6505.0 165.054321 4578.0 166.018082 384836.0 166.050323 30620.0 167.025635 424454.0 167.069778 6968.0 168.013657 1576557.0 168.029541 232497.0 169.02124 1511594.0 169.034622 146314.0 169.085175 33207.0 170.029236 651844.0 172.034027 8609.0 177.023026 39406.0 177.127792 7162.0 178.026474 44349.0 179.018173 245099.0 180.064911 5743.0 181.070297 27914.0 181.085983 19053.0 194.049316 579524.0 195.052139 668038.0 196.044785 3200768.0 196.095825 116000.0 197.029068 86901.0 207.044006 6628.0 208.046173 5240.0 209.039932 53739.0 256.047791 20111.0 261.06192 4917.0 262.055878 52712.0 269.091949 13774.0 270.062653 8512.0 271.070618 5684.0 286.09259 4381.0 289.095764 26135.0 290.087708 169148.0 299.077026 15609.0 315.096954 48866.0 318.11853 37450.0 329.112885 14078.0 331.091797 48328.0 344.483917 5193.0 346.152191 5943399.0 347.830017 4615.0 439.40274 3872.0 442.253082 4201.0 458.561768 4171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120056 PEPMASS=476.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-1-benzyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyri dine-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C25H27NO7/c1-29-20-11-17(12-21(30-2)23(20)31-3)22-18(24(27)32-4)14-26(15-19(22)25(28)33-5)13-16-9-7-6-8-10-16/h6-12,14-15,22H,13H2,1-5H3 INCHIAUX=QBGLQLKLSKZRQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120056 SCANS=17621 61.885601 2618.0 86.000183 2895.0 107.565643 2921.0 113.317848 2798.0 153.154465 2809.0 172.114365 3088.0 192.903839 2695.0 233.550613 2975.0 461.141724 16862.0 476.167419 1853909.0 494.178558 48084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120057 PEPMASS=422.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}propa namide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H31N3O3/c1-16(2)20-10-9-17(3)13-24(20)31-12-11-26-25(30)23(28-18(4)29)14-19-15-27-22-8-6-5-7-21(19)22/h5-10,13,15-16,23,27H,11-12,14H2,1-4H3,(H,26,30)(H,28,29) INCHIAUX=CPAITHGIZYENCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120057 SCANS=17622 50.598759 2811.0 61.169579 3174.0 72.044373 10815.0 93.777672 2915.0 97.334427 3080.0 100.498787 3665.0 101.070709 40840.0 105.06974 6421.0 109.064613 132127.0 113.070709 23594.0 115.053963 31786.0 117.057297 25036.0 118.064873 44162.0 125.070869 4669.0 130.064896 321668.0 132.080536 682112.0 133.064087 6848.0 135.0802 16117.0 136.212265 3746.0 142.065002 99359.0 143.081314 20942.0 144.080399 44283.0 146.060089 43789.0 149.095062 3269.0 151.11145 34655.0 152.106216 14413.0 155.081589 6613.0 156.080658 23571.0 158.083755 63732.0 159.091415 2401792.0 160.075363 131778.0 169.075607 279452.0 169.092041 5632.0 170.059647 421490.0 178.085342 3368.0 183.072556 3667.0 183.091232 113901.0 184.075272 37543.0 187.086151 303405.0 188.069626 28096.0 194.15358 1479636.0 201.101837 858328.0 201.118347 11504.0 211.085861 38057.0 211.630173 3140.0 213.101959 4215.0 229.096588 614302.0 272.138702 18310.0 363.206268 3793.0 380.231476 5856.0 404.230927 6628.0 422.245636 3480.0 429.985138 4181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120058 PEPMASS=444.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}propa namide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H31N3O3/c1-16(2)20-10-9-17(3)13-24(20)31-12-11-26-25(30)23(28-18(4)29)14-19-15-27-22-8-6-5-7-21(19)22/h5-10,13,15-16,23,27H,11-12,14H2,1-4H3,(H,26,30)(H,28,29) INCHIAUX=CPAITHGIZYENCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120058 SCANS=17623 53.12833 3213.0 55.15744 2946.0 58.113689 2713.0 61.278992 2716.0 63.954788 2916.0 71.283577 3179.0 83.152412 3626.0 97.941963 3156.0 119.085327 4847.0 130.06488 12261.0 212.528091 3393.0 223.083344 22146.0 225.867386 3329.0 231.39119 2999.0 237.099945 6188.0 251.077774 6013.0 252.110275 20641.0 402.177551 4013.0 426.212708 6894.0 441.80719 4112.0 444.224609 5575651.0 446.656036 4168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120059 PEPMASS=466.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}propa namide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H31N3O3/c1-16(2)20-10-9-17(3)13-24(20)31-12-11-26-25(30)23(28-18(4)29)14-19-15-27-22-8-6-5-7-21(19)22/h5-10,13,15-16,23,27H,11-12,14H2,1-4H3,(H,26,30)(H,28,29) INCHIAUX=CPAITHGIZYENCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120059 SCANS=17624 72.966026 2816.0 79.649803 2303.0 92.73114 2627.0 95.435089 2528.0 95.73571 3381.0 96.032829 11650.0 99.056236 22400.0 107.970512 2291.0 111.056374 38735.0 136.245117 2531.0 141.067017 52477.0 142.254654 3049.0 149.097031 691649.0 261.643982 2500.0 270.124817 97887.0 366.930511 2608.0 420.229034 268990.0 645.738831 2603.0 651.286743 2906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120060 PEPMASS=420.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-3-indol-3-yl-N-{2-[5-methyl-2-(methylethyl)phenoxy]ethyl}propa namide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NCCOc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H31N3O3/c1-16(2)20-10-9-17(3)13-24(20)31-12-11-26-25(30)23(28-18(4)29)14-19-15-27-22-8-6-5-7-21(19)22/h5-10,13,15-16,23,27H,11-12,14H2,1-4H3,(H,26,30)(H,28,29) INCHIAUX=CPAITHGIZYENCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120060 SCANS=17625 59.314968 3052.0 70.029572 5670.0 71.024673 6437.0 73.96402 4675.0 75.782753 3124.0 84.04509 23306.0 96.03289 115563.0 98.024712 7735.0 99.056297 246229.0 104.303909 5225.0 111.056351 351240.0 113.035393 14299.0 118.676247 3653.0 133.065765 57990.0 141.066864 414198.0 144.81868 3667.0 148.621429 11074.0 148.956314 3729.0 149.097015 7478182.0 149.574722 6875.0 208.617874 15234.0 264.419159 3054.0 270.124664 1445641.0 291.171051 12844.0 303.255463 3982.0 420.228821 895117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120061 PEPMASS=327.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(methylethyl)-4H-pyrano[2,3-c]pyrazole -5-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)ccc1O INCHI=InChI=1S/C17H18N4O3/c1-8(2)15-14-13(9-4-5-11(22)12(6-9)23-3)10(7-18)16(19)24-17(14)21-20-15/h4-6,8,13,22H,19H2,1-3H3,(H,20,21) INCHIAUX=IQTCHXYOZMFANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120061 SCANS=17626 58.424141 3514.0 67.054443 13234.0 68.013527 3713.0 68.049896 6091.0 70.029022 8119.0 70.89312 3469.0 77.099541 3085.0 78.034157 7795.0 79.029549 12725.0 79.054199 3675.0 82.06543 25748.0 83.435509 3410.0 84.080833 3107.0 85.039642 22960.0 85.076141 29204.0 87.274963 2993.0 91.054131 5160.0 92.049568 20686.0 92.361923 3845.0 94.064934 7101.0 95.023972 6590.0 95.049217 8093.0 97.039719 102140.0 98.984383 43901.0 103.0541 14566.0 104.049713 4431.0 105.044693 13104.0 106.039978 8135.0 107.048927 14488.0 109.076233 39805.0 110.034866 32077.0 110.060028 7396.0 112.075523 13818.0 114.033752 4250.0 116.049606 33583.0 117.032944 4257.0 118.039543 11164.0 118.065063 4645.0 119.048798 7838.0 119.059914 3758.0 120.044533 7637.0 121.051437 3690.0 123.044052 134554.0 123.054398 6164.0 124.051872 5092.0 124.062897 4024.0 125.060379 6222.0 125.070908 20494.0 127.086456 29137.0 130.06459 5351.0 131.049408 10474.0 131.060364 50854.0 132.044357 22230.0 133.052094 40036.0 133.062256 4991.0 133.940674 3519.0 134.035446 15358.0 134.060455 27690.0 135.031403 11928.0 136.050507 40778.0 137.05957 27785.0 137.070724 231919.0 139.086853 35805.0 140.069824 4764.0 142.02919 13782.0 144.044342 119341.0 144.056854 4971.0 145.028366 17060.0 146.059967 13602.0 147.044083 7592.0 147.056107 4023.0 147.068069 5834.0 148.063766 5201.0 148.075516 28835.0 149.059555 15246.0 150.054855 54513.0 151.038391 4397.0 152.070572 13519.0 152.082443 26061.0 156.080093 4728.0 157.948685 3585.0 158.047119 17817.0 158.059952 12011.0 158.072418 4828.0 159.042099 5298.0 159.055283 99750.0 160.039078 6518.0 161.046234 304332.0 162.054123 7110.0 162.067169 46104.0 170.022842 65419.0 174.054703 19440.0 174.091125 6667.0 175.050903 6591.0 175.08638 56908.0 176.05513 49190.0 176.072525 62272.0 177.041183 13925.0 177.055161 28696.0 178.097488 38910.0 183.016159 3688.0 184.075974 18554.0 185.070404 6828.0 186.041168 73165.0 186.078796 5351.0 187.049423 181706.0 188.034027 5065.0 188.069412 41411.0 189.103699 5216.0 190.06189 6687.0 191.081512 45758.0 192.065216 125956.0 201.063126 59262.0 201.10231 37297.0 202.050308 51499.0 202.086044 35891.0 203.046616 55243.0 203.093613 461393.0 204.052612 196328.0 204.096298 13529.0 212.070465 33689.0 213.06546 14501.0 214.0504 7393.0 214.08963 39968.0 215.082764 23115.0 216.102173 18277.0 217.097321 8148.0 218.102432 31737.0 219.076263 1793162.0 226.086563 4397.0 228.103775 43673.0 229.072891 146641.0 229.097214 159791.0 230.081573 20248.0 231.076233 196279.0 231.11293 16490.0 233.128403 13257.0 243.063446 42298.0 243.112732 4479.0 244.096527 493608.0 245.092178 82830.0 245.126251 7912.0 246.099609 213160.0 247.107437 12777.0 251.081436 3528.0 253.048584 3812.0 255.113174 5661.0 257.115082 15048.0 258.087646 34317.0 261.123108 3861625.0 262.130646 89913.0 272.103241 12377.0 280.072449 5977.0 285.111053 23763.0 287.125702 7000.0 295.121246 6595.0 300.133789 102678.0 310.11734 13122.0 327.144684 2355209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120062 PEPMASS=325.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(methylethyl)-4H-pyrano[2,3-c]pyrazole -5-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)ccc1O INCHI=InChI=1S/C17H18N4O3/c1-8(2)15-14-13(9-4-5-11(22)12(6-9)23-3)10(7-18)16(19)24-17(14)21-20-15/h4-6,8,13,22H,19H2,1-3H3,(H,20,21) INCHIAUX=IQTCHXYOZMFANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120062 SCANS=17627 60.067139 2578.0 65.014259 55136.0 86.339188 2414.0 89.014397 10016.0 92.379646 2243.0 95.013618 3071.0 109.029617 20194.0 111.008888 3657.0 116.007309 2347.0 118.654137 2550.0 124.016609 4751.0 132.020767 3145.0 144.139038 2525.0 146.048615 13782.0 159.031754 3461.0 173.059784 44422.0 174.068222 18982.0 185.033142 17321.0 198.418045 2097.0 199.062714 11282.0 200.071045 5003.0 201.078506 107747.0 202.687988 2288.0 223.037521 3519.0 224.047455 2837.0 229.061539 4883.0 236.591965 2649.0 243.078842 3456.0 244.085632 20344.0 245.093323 64553.0 259.110657 4084.0 266.094269 9887.0 267.05484 3214.0 281.098785 2414.0 283.09433 3224.0 309.099823 53261.0 310.107056 50544.0 319.319366 2680.0 325.130981 380944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120063 PEPMASS=349.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-(methylethyl)-4H-pyrano[2,3-c]pyrazole -5-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)ccc1O INCHI=InChI=1S/C17H18N4O3/c1-8(2)15-14-13(9-4-5-11(22)12(6-9)23-3)10(7-18)16(19)24-17(14)21-20-15/h4-6,8,13,22H,19H2,1-3H3,(H,20,21) INCHIAUX=IQTCHXYOZMFANY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120063 SCANS=17628 66.543457 2243.0 67.514198 2404.0 69.849564 2031.0 73.94635 2615.0 75.4813 2036.0 116.241142 2472.0 117.460091 2348.0 118.643539 3220.0 166.40065 2337.0 197.42807 2630.0 340.353333 2181.0 349.126465 72934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120064 PEPMASS=452.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C25H24ClNO5/c1-13-22(25(30)32-3)23(15-6-9-19(28)21(12-15)31-2)24-18(27-13)10-16(11-20(24)29)14-4-7-17(26)8-5-14/h4-9,12,16,23,27-28H,10-11H2,1-3H3 INCHIAUX=UAZDNJMTGTUBQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120064 SCANS=17629 65.002747 41250.0 66.749573 2751.0 67.018494 14213.0 68.997849 5712.0 71.013786 3968.0 73.96241 2759.0 75.326393 2900.0 80.916573 29098.0 81.746307 2828.0 82.404778 3494.0 82.411018 3417.0 83.013451 17296.0 88.798813 3473.0 91.018784 95015.0 92.387604 3209.0 95.013657 34180.0 108.021721 112206.0 109.029556 20561.0 109.626152 2684.0 111.000938 7524.0 111.008743 70161.0 112.985428 4196.0 116.361023 3177.0 123.008911 45922.0 123.045357 58366.0 124.016586 105302.0 139.003983 20026.0 144.046036 4482.0 146.024734 14239.0 146.06134 3620.0 147.032806 18292.0 149.048508 39541.0 150.031967 4357.0 158.060425 5271.0 164.071838 89956.0 173.047806 3944.0 174.020752 4841.0 181.038132 42188.0 187.930313 5041.0 203.058655 3863.0 211.065094 12204.0 212.071716 5860.0 216.066696 154350.0 239.058411 15209.0 240.065598 5223.0 240.673828 2901.0 252.059769 18761.0 254.037613 68587.0 258.069061 53639.0 259.0401 12834.0 268.053741 92523.0 270.073578 92487.0 272.020782 6058.0 272.049316 16994.0 282.07608 18487.0 284.055237 6306.0 296.048523 15326.0 298.028839 12568.0 298.072083 12425.0 300.044159 3518.0 300.079437 6382.0 300.741852 3140.0 313.051575 52234.0 326.059204 4529.0 328.074554 97695.0 348.082062 3381.0 359.072662 4580.0 360.080048 17727.0 362.061768 3962.0 363.067841 4086.0 376.07431 89600.0 377.079712 3829.0 378.090271 382962.0 388.075378 17841.0 390.053284 71916.0 404.069794 57978.0 408.101837 13110.0 420.100708 11883.0 422.080139 34237.0 431.967499 3310.0 437.104095 11310.0 452.12735 2015507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120065 PEPMASS=454.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C25H24ClNO5/c1-13-22(25(30)32-3)23(15-6-9-19(28)21(12-15)31-2)24-18(27-13)10-16(11-20(24)29)14-4-7-17(26)8-5-14/h4-9,12,16,23,27-28H,10-11H2,1-3H3 INCHIAUX=UAZDNJMTGTUBQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120065 SCANS=17630 58.256611 2871.0 65.189423 2990.0 73.768829 2892.0 74.061096 3441.0 80.693733 2728.0 104.049294 5355.0 108.080887 3413.0 122.058693 3676.0 125.01519 12999.0 130.065201 5183.0 131.072662 12343.0 132.04422 74068.0 133.051758 4116.0 134.059875 12661.0 136.039398 5613.0 136.075562 7044.0 149.046997 340611.0 154.049652 19208.0 158.059204 31004.0 160.039108 423628.0 164.070389 552795.0 186.054276 40946.0 190.085876 32367.0 192.065201 1061770.0 205.073166 6213.0 206.078812 6184.0 207.083374 12414.0 207.103287 4911.0 208.086304 7614.0 215.025085 6893.0 218.080551 52353.0 220.074387 5078.0 228.057755 6370.0 234.091309 5878.0 235.097763 5340.0 252.058334 6460.0 270.067383 238368.0 280.049225 4100.0 281.035553 4642.0 288.077637 4722.0 298.062347 220828.0 312.078278 15828.0 330.08844 2427110.0 360.054901 3387.0 387.701904 3213.0 429.272461 3517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120066 PEPMASS=476.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C25H24ClNO5/c1-13-22(25(30)32-3)23(15-6-9-19(28)21(12-15)31-2)24-18(27-13)10-16(11-20(24)29)14-4-7-17(26)8-5-14/h4-9,12,16,23,27-28H,10-11H2,1-3H3 INCHIAUX=UAZDNJMTGTUBQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120066 SCANS=17631 66.108543 2983.0 73.957138 2356.0 90.339668 2741.0 92.384422 2910.0 158.205887 3442.0 199.480209 2935.0 235.276688 3383.0 283.797119 2687.0 328.681274 2954.0 454.194031 3292.0 476.122833 2356200.0 494.135132 4292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120067 PEPMASS=498.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7 ,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C25H24ClNO5/c1-13-22(25(30)32-3)23(15-6-9-19(28)21(12-15)31-2)24-18(27-13)10-16(11-20(24)29)14-4-7-17(26)8-5-14/h4-9,12,16,23,27-28H,10-11H2,1-3H3 INCHIAUX=UAZDNJMTGTUBQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120067 SCANS=17632 51.86063 2302.0 60.260578 2702.0 61.495682 2265.0 82.410019 2777.0 91.018753 2419.0 104.304619 2758.0 118.673561 2507.0 136.231628 2350.0 139.198364 2659.0 146.874954 2779.0 157.995438 2419.0 164.071442 2654.0 208.196045 8109.0 227.173798 2601.0 248.552383 2929.0 270.949005 2819.0 378.090027 12115.0 452.127716 78541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120068 PEPMASS=354.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,7-diamino-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc(OC)c1OC INCHI=InChI=1S/C19H19N3O4/c1-23-15-6-10(7-16(24-2)18(15)25-3)17-12-5-4-11(21)8-14(12)26-19(22)13(17)9-20/h4-8,17H,21-22H2,1-3H3 INCHIAUX=DFKOPXRKBDNAIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120068 SCANS=17633 65.039124 3033.0 68.013367 37420.0 71.679581 3006.0 82.405762 3088.0 89.038673 5331.0 90.947159 3230.0 92.049263 5336.0 92.382736 3136.0 104.049294 5840.0 106.064972 3429.0 110.059937 49956.0 111.044144 4149.0 114.033707 6655.0 116.049423 81780.0 117.057533 3371.0 119.060287 25188.0 122.060204 5749.0 131.060287 116615.0 132.044281 6544.0 133.052124 5954.0 134.060471 22745.0 135.055435 6511.0 141.044937 21459.0 142.052292 16458.0 143.060318 206253.0 154.062439 4754.0 157.062988 3628.0 158.047867 6735.0 158.071182 25946.0 159.05513 63848.0 161.070892 28178.0 167.069992 4637.0 168.055878 49970.0 169.03952 64841.0 179.057617 17209.0 185.411163 8944.0 186.066025 6411164.0 186.725342 8142.0 187.050247 5691.0 215.045471 26395.0 230.068542 6663.0 235.087326 14088.0 236.079727 5354.0 242.08165 5725.0 245.091614 15713.0 251.080444 4226.0 253.084122 11276.0 261.063629 5162.0 264.077332 18346.0 265.083679 32499.0 268.106842 6454.0 278.092316 5841.0 279.076111 7586.0 281.079193 16772.0 288.122681 4169.0 289.082367 4939.0 290.093658 5408.0 292.071777 4171.0 292.10675 3991.0 293.078735 209577.0 296.102264 72985.0 306.087524 19672.0 307.067932 12330.0 308.102264 219076.0 322.119415 34672.0 323.12558 147982.0 324.097137 80662.0 338.115845 5280.0 339.12381 23768.0 354.144165 424507.0 370.843475 3949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120069 PEPMASS=376.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,7-diamino-4-(3,4,5-trimethoxyphenyl)-4H-chromene-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc(OC)c1OC INCHI=InChI=1S/C19H19N3O4/c1-23-15-6-10(7-16(24-2)18(15)25-3)17-12-5-4-11(21)8-14(12)26-19(22)13(17)9-20/h4-8,17H,21-22H2,1-3H3 INCHIAUX=DFKOPXRKBDNAIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120069 SCANS=17634 58.36895 2632.0 59.552368 2470.0 63.514679 3222.0 73.956093 2501.0 75.323059 2770.0 116.423691 3031.0 118.65316 2893.0 157.972687 3169.0 223.238754 2751.0 361.10199 5732.0 376.12619 1773467.0 394.136261 10740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120070 PEPMASS=184.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120070 SCANS=17635 65.039322 771587.0 80.238922 156328.0 82.065887 199098.0 92.050056 922298.0 96.044998 157348.0 104.109222 154419.0 110.060493 858292.0 120.044739 811211.0 124.039352 163719.0 130.580002 132166.0 138.055023 4225155.0 143.898071 144886.0 148.039398 66543088.0 166.049973 56963632.0 184.060471 13191128.0 184.275024 175159.0 189.648224 157950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120071 PEPMASS=206.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120071 SCANS=17636 50.306961 27721.0 55.684311 26134.0 63.841431 29267.0 70.876213 24473.0 101.870193 29059.0 107.276657 24562.0 132.042068 3903717.0 142.75032 26730.0 162.052475 2990801.0 188.031815 713838.0 192.028259 25500.0 204.673645 25909.0 206.042358 1562314.0 208.581055 32011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120072 PEPMASS=358.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="butyl 4-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H23NO5/c1-4-5-12-26-20(23)14-6-9-16(10-7-14)21-19(22)15-8-11-17(24-2)18(13-15)25-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22) INCHIAUX=PUBGXKVSYDAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120072 SCANS=17637 50.01548 20199.0 51.023602 40124.0 53.002781 12244.0 53.03912 108306.0 55.018372 16136.0 55.054482 10852.0 57.070351 200673.0 65.038986 328650.0 66.046837 257292.0 67.018044 9997.0 67.054718 35650.0 68.99749 130253.0 69.033943 107190.0 72.676422 9482.0 75.044312 19090.0 77.038757 89212.0 78.046783 14520.0 79.01812 55088.0 79.054497 1174250.0 81.033699 158953.0 81.070099 244561.0 82.041412 72787.0 83.049393 41842.0 85.028687 18576.0 90.033493 14991.0 91.05423 71161.0 92.025497 65862.0 92.049583 425339.0 93.033569 44701.0 93.057007 14858.0 94.041367 592350.0 94.065041 9668.0 95.012833 20908.0 95.049187 218533.0 96.057007 42665.0 97.02845 41943.0 98.036201 177645.0 99.043716 11814.0 103.017799 324842.0 105.033417 96849.0 105.044472 44973.0 106.065041 98727.0 107.012718 21500.0 107.049026 307177.0 108.044327 340855.0 108.056763 125725.0 109.028374 911196.0 109.064774 644412.0 110.036346 18537.0 111.007637 210937.0 111.0438 14046.0 120.04435 421361.0 120.054237 17141.0 120.080803 39941.0 121.028191 239796.0 122.03611 873413.0 123.043442 13443.0 124.051849 5705993.0 125.023369 11193.0 125.059792 37139.0 126.031036 444006.0 133.076248 18270.0 135.043564 38440.0 136.039307 248877.0 136.208542 11637.0 137.023422 41632.0 137.059204 79088.0 139.075272 2700574.0 141.054276 168501.0 146.02359 223512.0 151.038803 14374.0 153.054581 13775.0 154.025955 101389.0 155.070129 796446.0 164.034119 1437947.0 164.504486 10772.0 165.054489 18865506.0 187.51297 10874.0 192.101913 148697.0 205.097198 44297.0 220.096497 243780.0 245.663071 9417.0 257.108673 14322.0 258.111969 441563.0 284.092194 75392.0 302.101562 134654.0 343.141113 14008.0 358.164246 14206598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120073 PEPMASS=356.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="butyl 4-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H23NO5/c1-4-5-12-26-20(23)14-6-9-16(10-7-14)21-19(22)15-8-11-17(24-2)18(13-15)25-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22) INCHIAUX=PUBGXKVSYDAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120073 SCANS=17638 55.705521 3849.0 60.54324 3560.0 65.002853 8428.0 65.784813 2998.0 67.018501 141003.0 68.997833 75886.0 69.034172 338059.0 79.018623 52594.0 81.034279 70757.0 82.404716 3854.0 84.990219 6777.0 92.050278 19711.0 92.385521 4409.0 93.034401 56265.0 95.013618 249013.0 97.029282 202702.0 104.014023 5674.0 104.297028 3332.0 105.021843 2101406.0 107.013657 635717.0 108.021553 19500.0 111.008629 6227.0 117.139397 3552.0 118.029533 5533.0 121.02935 177164.0 122.024544 92914.0 123.008553 212790.0 123.018677 7480.0 123.032471 7325.0 125.024063 88975.0 135.032318 46008.0 136.040298 14866.0 137.024063 23268.0 138.032089 18084.0 149.01149 60275.0 151.003067 3641.0 151.99707 4170.0 154.065887 8347.0 156.044739 7419.0 162.019989 28793.0 169.065491 4818.0 170.061325 5136.0 171.045441 8115.0 181.053299 5831.0 182.060349 27560.0 184.040253 35061.0 192.102524 190153.0 196.039368 31494.0 197.047089 13934.0 198.055893 24380.0 200.035675 6930.0 210.055878 22008.0 211.063705 3629.0 212.035172 15782.0 212.071167 69229.0 213.0569 7573.0 213.601898 3607.0 214.050858 18567.0 218.081955 16182.0 222.054672 4824.0 224.035141 7954.0 225.042831 83129.0 226.050644 103330.0 228.030518 12344.0 238.050568 13905.0 240.031418 6584.0 240.066528 64879.0 241.049316 6067.0 242.045822 15596.0 242.118164 5950.0 254.045944 138404.0 254.076782 7142.0 254.117691 39535.0 256.061218 88020.0 266.04599 7739.0 268.133881 4931.0 269.032684 14380.0 269.118011 71318.0 270.040619 100047.0 270.1138 39480.0 272.129639 14676.0 281.105255 45488.0 282.040039 16785.0 282.113373 92872.0 283.096924 7116.0 284.056549 130181.0 285.06424 14650.0 294.112854 4681.0 297.103333 55514.0 298.108551 84823.0 300.088013 31560.0 310.108459 197534.0 312.123993 270864.0 316.872955 4195.0 322.108246 23340.0 324.123932 16274.0 325.050903 4877.0 325.095398 389501.0 326.103241 1274981.0 338.103302 66178.0 340.118744 756627.0 341.126587 251599.0 341.161926 5890.0 352.367615 3795.0 355.683868 4284.0 356.150452 5524658.0 356.639374 4241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120074 PEPMASS=392.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="butyl 4-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H23NO5/c1-4-5-12-26-20(23)14-6-9-16(10-7-14)21-19(22)15-8-11-17(24-2)18(13-15)25-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22) INCHIAUX=PUBGXKVSYDAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120074 SCANS=17639 51.57122 2129.0 53.193611 2325.0 53.4716 2368.0 66.693764 2334.0 70.154442 2057.0 72.796356 1879.0 92.376053 3069.0 105.021889 3456.0 128.833557 2416.0 137.756882 2327.0 171.160172 2435.0 220.641281 2633.0 326.103485 15642.0 340.119598 11877.0 356.151215 51119.0 391.986603 3646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120075 PEPMASS=380.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="butyl 4-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H23NO5/c1-4-5-12-26-20(23)14-6-9-16(10-7-14)21-19(22)15-8-11-17(24-2)18(13-15)25-3/h6-11,13H,4-5,12H2,1-3H3,(H,21,22) INCHIAUX=PUBGXKVSYDAFKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120075 SCANS=17640 61.877319 1970.0 85.295547 2949.0 93.497673 2204.0 106.739761 2623.0 118.202568 2485.0 141.481033 2205.0 380.146057 80719.0 398.157654 13112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120076 PEPMASS=324.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-2-oxo-3-benzylhydroquinoline-6-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C19H17NO4/c1-2-24-19(23)13-8-9-16-14(11-13)17(21)15(18(22)20-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,21,22) INCHIAUX=CCJNYIQCWWBZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120076 SCANS=17641 53.72121 3172.0 55.018299 231069.0 67.074951 3025.0 71.749031 3059.0 84.79776 3022.0 91.054291 68657.0 92.049461 27050.0 104.274208 3171.0 106.06485 29565.0 118.064987 32465.0 120.04425 220093.0 128.049271 44950.0 132.044312 33485.0 136.039261 11406.0 136.191315 3140.0 144.044205 63603.0 146.023666 20542.0 146.05983 300845.0 156.04425 61220.0 162.859741 3598.0 164.033661 59311.0 165.231049 3385.0 172.038849 26265.0 173.047684 3716.0 174.054749 833648.0 190.049408 50394.0 200.03392 1125477.0 202.085587 3345.0 218.044495 3177591.0 236.055328 4819.0 246.075638 1022287.0 259.070709 42831.0 266.542786 3254.0 287.102386 27005.0 296.090363 34437.0 324.122314 2674477.0 325.643616 3374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120077 PEPMASS=322.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-2-oxo-3-benzylhydroquinoline-6-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C19H17NO4/c1-2-24-19(23)13-8-9-16-14(11-13)17(21)15(18(22)20-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,21,22) INCHIAUX=CCJNYIQCWWBZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120077 SCANS=17642 57.05545 2507.0 67.703331 2817.0 83.815933 2563.0 91.178017 2828.0 92.050423 2919.0 92.379677 3961.0 118.030037 11192.0 118.66066 3375.0 119.049278 3143.0 121.016853 10674.0 128.559128 3271.0 131.037598 295813.0 131.047638 9882.0 136.214676 3144.0 144.04538 172851.0 146.024902 2957.0 148.040283 3414.0 159.032532 257684.0 162.019638 5629.0 172.040314 51018.0 174.019836 12128.0 175.027496 4974.0 203.058807 38878.0 204.029343 3908.0 204.081512 4942.0 205.038528 3568.0 205.089371 6415.0 206.097687 64670.0 216.067001 10406.0 220.076431 13926.0 231.053589 6767.0 232.077606 11376.0 237.07959 51762.0 244.05986 3647.0 248.072021 29653.0 249.080521 15314.0 250.087448 1431870.0 252.065903 20305.0 253.073654 6397.0 266.082428 3750.0 281.068848 21653.0 294.077301 210965.0 322.10849 1627704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120078 PEPMASS=346.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-2-oxo-3-benzylhydroquinoline-6-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C19H17NO4/c1-2-24-19(23)13-8-9-16-14(11-13)17(21)15(18(22)20-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,21,22) INCHIAUX=CCJNYIQCWWBZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120078 SCANS=17643 51.11414 2138.0 53.03912 4190.0 56.96526 31815.0 57.677601 2305.0 58.96077 3715.0 59.37653 2034.0 66.753281 2414.0 67.393097 2372.0 70.892937 2334.0 73.946701 2349.0 75.596848 2092.0 81.033623 58449.0 85.292831 2387.0 92.370117 2824.0 116.456177 2449.0 181.514374 2291.0 185.379227 3128.0 208.370453 3793.0 208.388763 3957.0 254.079773 13786.0 270.076294 4115.0 305.012665 10324.0 323.024841 20563.0 336.054413 4287.0 346.104156 554490.0 352.04718 3002.0 354.063232 9904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120079 PEPMASS=645.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-hydroxy-2-oxo-3-benzylhydroquinoline-6-carboxylate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc(O)c(Cc3ccccc3)c(O)c2c1 INCHI=InChI=1S/C19H17NO4/c1-2-24-19(23)13-8-9-16-14(11-13)17(21)15(18(22)20-16)10-12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3,(H2,20,21,22) INCHIAUX=CCJNYIQCWWBZTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120079 SCANS=17644 54.535179 2984.0 73.952591 2935.0 85.671738 3196.0 86.070763 2756.0 92.37709 3273.0 101.481911 3123.0 131.037308 27013.0 144.045563 18590.0 159.032333 29139.0 172.040253 3494.0 174.954788 4302.0 190.88205 3327.0 208.619812 2791.0 237.079117 3273.0 249.078903 3166.0 250.087036 222976.0 294.077332 56960.0 304.912292 3766.0 322.108276 449741.0 634.023376 3096.0 654.968262 3294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120080 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Isoboldine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CCN1C INCHI=InChI=1S/C19H21NO4/c1-20-5-4-10-8-16(24-3)19(22)18-12-9-15(23-2)14(21)7-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 INCHIAUX=LINHZVMHXABQLB-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120080 SCANS=17645 84.481178 4669.0 85.028183 4545.0 88.102203 4754.0 95.049309 5207.0 104.268272 6530.0 151.053101 4881.0 153.070053 5895.0 165.069885 46682.0 166.077332 61899.0 167.085205 42320.0 176.060928 38595.0 177.069534 416687.0 178.076355 11078.0 179.085983 38630.0 181.065018 48096.0 181.101135 51580.0 183.079208 11297.0 187.075394 19652.0 189.069595 92296.0 190.077713 51947.0 191.06514 6245.0 191.085327 241695.0 193.064621 39551.0 194.072342 420697.0 195.079224 35707.0 197.059387 21363.0 198.067398 5549.0 201.070007 5874.0 202.077789 7016.0 204.057159 68186.0 205.064514 2914762.0 206.072128 60361.0 207.044922 9045.0 207.079788 63900.0 208.05069 9802.0 208.08812 49226.0 209.060196 11993.0 209.095856 176964.0 210.066711 9420.0 211.074997 112242.0 212.08165 9463.0 218.071915 38084.0 219.044174 84417.0 219.080231 178834.0 220.08696 6652.0 221.059158 85179.0 222.067078 1344171.0 223.075668 75604.0 224.082886 19810.0 225.053909 46919.0 225.0905 31998.0 226.09903 63553.0 227.068268 9365.0 229.075607 24031.0 232.051025 19518.0 233.059265 3014018.0 234.06665 232867.0 234.093048 8095.0 235.075134 68880.0 236.044128 18247.0 236.082123 53041.0 237.090469 3100960.0 238.061539 6718.0 238.098221 20567.0 239.069748 287799.0 240.077866 86183.0 241.085419 6782.0 247.074051 66024.0 248.08197 7569.0 249.052399 11345.0 250.06192 885084.0 251.069824 233597.0 253.085373 59134.0 254.092941 311885.0 263.070587 10877.0 264.045502 8792.0 264.07663 32657.0 265.085358 6032452.0 266.092682 64663.0 267.064423 284653.0 267.096771 17958.0 269.115875 10735.0 279.064331 6718.0 279.096588 8805.0 281.078644 8130.0 282.087769 483502.0 296.127411 22394.0 297.111389 5997405.0 308.628906 5596.0 328.153412 2369178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120081 PEPMASS=434.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C23H28ClNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=BRBKMOQVYCGFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120081 SCANS=17646 55.199921 3447.0 57.64706 3003.0 62.708229 2921.0 65.455437 2956.0 65.880508 3623.0 82.39595 3339.0 92.37603 3649.0 104.284409 3790.0 106.064941 4433.0 117.057327 6365.0 118.653503 4561.0 130.844711 3882.0 134.059662 4227.0 134.096451 5760.0 144.080399 3530.0 150.054626 21321.0 160.075516 433367.0 161.084396 16479.0 162.091324 83619.0 176.070145 4058.0 178.049728 53156.0 178.08548 5695.0 188.070404 655951.0 190.085709 4504.0 205.318237 4343.0 206.081009 6282453.0 206.848206 5105.0 216.103943 4139.0 221.530243 4155.0 248.127884 35965.0 266.079681 4656.0 267.089081 13788.0 275.034393 16893.0 276.159027 3339376.0 278.08075 4680.0 286.06308 4729.0 288.04303 3654.0 295.08316 18768.0 296.090515 29964.0 297.365479 3868.0 302.057098 19211.0 303.066376 7913.0 314.057281 23048.0 314.837738 3777.0 316.037231 12924.0 330.051514 17737.0 331.059082 26644.0 346.083893 83449.0 362.080231 5340.0 372.878906 3556.0 434.066101 6990.0 434.136841 32311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120082 PEPMASS=432.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C23H28ClNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=BRBKMOQVYCGFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120082 SCANS=17647 61.72831 3046.0 65.002876 4165.0 68.99791 5728.0 74.189903 3023.0 76.362617 3045.0 77.033157 4085.0 78.918587 19674.0 82.408913 3793.0 85.065948 5907.0 89.164368 3626.0 95.013618 3628.0 96.992706 2880.0 102.188057 3367.0 106.006119 4812.0 117.664192 2892.0 118.670387 3872.0 120.045036 4078.0 121.016891 4181.0 121.030151 3327.0 122.025513 3608.0 130.065887 31203.0 132.044937 3827.0 134.025223 3932.0 134.060867 7291.0 136.040405 5356.0 136.221298 3205.0 141.982819 2917409.0 142.066269 12236.0 144.045532 17738.0 145.054001 3711.0 145.90097 3167.0 146.061264 51487.0 147.032837 3427.0 148.040695 97863.0 149.048447 17435.0 157.006287 487517.0 158.061295 272199.0 160.076843 162999.0 162.042267 5399.0 162.056427 93487.0 164.048462 6070.0 174.056305 87742.0 174.093292 3662.0 175.063843 7964.0 186.056763 45536.0 188.035324 7916.0 190.05069 6392.0 191.05867 23488.0 203.05896 92848.0 204.067383 21395.0 204.139252 11834.0 209.008499 15000.0 220.135818 4086.0 223.048706 34027.0 235.048843 88920.0 236.072144 15687.0 237.080353 5687.0 238.051163 16275.0 238.087387 3694.0 246.113831 3621.0 264.066833 21335.0 265.07431 34538.0 266.0802 4116.0 272.12915 5177.0 274.145264 417161.0 292.060944 15579.0 293.069977 18867.0 298.115295 3686.0 300.044373 17907.0 302.059509 13885.0 308.09552 4995.0 312.04364 4623.0 314.022827 21268.0 328.038025 33785.0 329.047089 14795.0 344.069214 35789.0 432.158722 3319553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120083 PEPMASS=456.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C23H28ClNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=BRBKMOQVYCGFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120083 SCANS=17648 58.11533 2909.0 82.394257 2900.0 99.158203 2781.0 108.786507 2821.0 124.234306 3066.0 148.790741 2575.0 157.966492 3037.0 208.460236 10307.0 244.847183 2785.0 456.154236 2700588.0 474.164764 26545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120084 PEPMASS=478.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="pentyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C23H28ClNO5/c1-4-5-6-10-30-23(28)19-13(2)25-16-8-7-9-17(26)21(16)20(19)14-11-15(24)22(27)18(12-14)29-3/h11-12,20,25,27H,4-10H2,1-3H3 INCHIAUX=BRBKMOQVYCGFDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120084 SCANS=17649 78.918716 60266.0 80.75795 2894.0 80.916656 1463145.0 90.843468 3216.0 141.98288 48499.0 160.076965 3996.0 162.055771 15573.0 170.098236 12399.0 172.077271 34287.0 177.080719 4240.0 180.10289 2854.0 185.932449 16388.0 186.093292 5619.0 186.93663 5361.0 187.930328 742983.0 188.108017 78879.0 190.086304 6365.0 202.95372 112861.0 207.801483 7475.0 207.823303 10017.0 214.087524 6077.0 216.066681 31844.0 223.413559 3408.0 231.089584 14001.0 232.098755 15260.0 238.05188 4831.0 258.113983 5487.0 274.145172 133700.0 274.177429 5858.0 293.105682 3834.0 388.003387 7015.0 418.046814 4091.0 432.158478 62728.0 478.10675 1537384.0 480.039307 3507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120085 PEPMASS=346.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-[(4-aminophenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien- 6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-14-4-6-15(7-5-14)24(22,23)19-9-12-8-13(11-19)16-2-1-3-17(21)20(16)10-12/h1-7,12-13H,8-11,18H2 INCHIAUX=VGDNTYWCSGTKDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120085 SCANS=17650 51.98423 2398.0 53.039001 4542.0 54.034328 4578.0 55.01828 6565.0 65.038933 113141.0 65.665733 3055.0 66.767487 3094.0 67.041847 3376.0 68.049828 224382.0 69.033798 17239.0 78.034126 30445.0 79.018127 37504.0 80.049667 28185.0 82.029007 4299.0 82.065323 66608.0 92.049522 201416.0 95.036423 4813.0 96.044243 33922.0 104.32473 3174.0 104.85585 2664.0 108.044281 1059858.0 109.052063 72986.0 110.059967 87722.0 118.064888 2935.0 120.055527 4711.0 133.052704 3118.0 134.059631 56571.0 138.167618 2890.0 140.016098 6858.0 146.059784 203036.0 147.067566 263870.0 148.075363 108856.0 156.011108 874246.0 159.067719 4568.0 160.075897 24728.0 163.098923 4080.0 168.788223 2861.0 189.101913 37133.0 190.110092 15885.0 191.117615 355221.0 237.213715 2898.0 249.48468 3230.0 346.121277 2021298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120086 PEPMASS=368.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-[(4-aminophenyl)sulfonyl]-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien- 6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1 INCHI=InChI=1S/C17H19N3O3S/c18-14-4-6-15(7-5-14)24(22,23)19-9-12-8-13(11-19)16-2-1-3-17(21)20(16)10-12/h1-7,12-13H,8-11,18H2 INCHIAUX=VGDNTYWCSGTKDA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120086 SCANS=17651 62.37339 2262.0 77.706482 2746.0 91.190987 2487.0 132.71875 2813.0 152.924713 2973.0 154.247971 2286.0 157.3237 2949.0 212.092972 3135.0 268.272766 2584.0 368.103241 1899046.0 369.934662 2905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120087 PEPMASS=341.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-[4-(acetylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H20N2O4/c1-13(22)20-15-6-8-16(9-7-15)21-19(23)11-5-14-4-10-17(24-2)18(12-14)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23)/b11-5+ INCHIAUX=CAJRMIREDGTYSA-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120087 SCANS=17652 53.03904 6389.0 64.227158 3174.0 66.749748 3562.0 73.961411 4521.0 76.743767 2759.0 77.03907 3877.0 79.054291 51063.0 89.038727 4992.0 91.054337 48729.0 92.049507 3636.0 92.061951 19393.0 99.99176 3357.0 102.046227 6438.0 103.0541 105891.0 104.061256 3980.0 105.033653 27643.0 105.069847 123039.0 107.048637 7636.0 107.060219 43797.0 109.07589 54605.0 115.054077 7127.0 117.033699 4283.0 118.041008 32965.0 119.048912 102655.0 120.0569 68305.0 121.064743 3438.0 130.040863 7100.0 131.049088 14336.0 132.056854 156126.0 133.028122 76044.0 133.064743 114758.0 133.075684 4064.0 135.043762 11819.0 135.055267 12092.0 135.079865 27682.0 145.027725 3732.0 146.036362 37406.0 147.043777 65820.0 148.051651 560291.0 150.067657 25183.0 151.08638 74820.0 151.100372 4561.0 151.541077 4169.0 158.036835 4025.0 159.044708 4305.0 160.051712 209558.0 161.059311 32130.0 161.072311 6349.0 163.075134 1679748.0 165.090637 12492.0 176.046494 212257.0 177.066986 5458.0 191.069962 3793056.0 203.080948 25433.0 226.963196 6484.0 243.867065 3362.0 271.05954 3582.0 284.968475 4895.0 299.138153 32722.0 341.148743 1478490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120088 PEPMASS=363.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-[4-(acetylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H20N2O4/c1-13(22)20-15-6-8-16(9-7-15)21-19(23)11-5-14-4-10-17(24-2)18(12-14)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23)/b11-5+ INCHIAUX=CAJRMIREDGTYSA-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120088 SCANS=17653 56.648449 2707.0 58.83535 2730.0 72.58831 2782.0 90.976562 3866.0 92.386269 3849.0 98.096588 22943.0 101.916946 2475.0 112.112167 3392.0 114.127373 4219.0 118.663979 2764.0 136.22084 3066.0 158.96344 3131.0 170.671219 3168.0 226.951065 3239.0 251.070068 21310.0 330.25885 2897.0 348.106903 4961.0 348.158691 15984.0 363.130737 3863446.0 364.186615 3689.0 443.305206 2832.0 566.239197 3250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120089 PEPMASS=339.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-[4-(acetylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H20N2O4/c1-13(22)20-15-6-8-16(9-7-15)21-19(23)11-5-14-4-10-17(24-2)18(12-14)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23)/b11-5+ INCHIAUX=CAJRMIREDGTYSA-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120089 SCANS=17654 52.83036 2564.0 89.039482 38991.0 92.394524 2949.0 93.033783 3805.0 95.050133 6786.0 105.034477 184489.0 105.045914 6843.0 106.053802 24035.0 117.034271 7081.0 119.050056 37980.0 123.04496 21542.0 131.037827 3656.0 131.049805 4961.0 132.021851 23790.0 133.02916 402988.0 133.040527 139731.0 134.037292 6498.0 134.061066 21749.0 145.029572 32456.0 146.024658 4311.0 147.033096 5077.0 147.04509 60628.0 148.040787 4346.0 148.063995 87542.0 149.071915 116636.0 159.032654 4714.0 159.056381 5821.0 160.016663 50132.0 160.040054 3103.0 161.024597 6916.0 173.023788 3591.0 175.038116 26294.0 175.053467 91031.0 185.43634 3941.0 188.05928 3294.0 190.050278 3673.0 190.774475 2883.0 199.427322 2670.0 201.067078 6781.0 210.093369 6175.0 211.087524 11400.0 215.587036 3835.0 216.105362 3328.0 222.09407 3542.0 223.063904 5241.0 224.07106 11789.0 225.067154 5274.0 225.102905 3435.0 232.775391 2949.0 236.070786 4122.0 238.089279 23777.0 239.081451 11580.0 249.067139 3896.0 250.051346 20599.0 250.087036 2539.0 251.05751 21481.0 251.083359 13171.0 252.051056 3276.0 253.098221 89246.0 263.082275 14640.0 264.065613 3619.0 265.067596 38441.0 265.098907 42652.0 266.083435 95640.0 267.077423 125338.0 277.065063 3320.0 279.076447 11679.0 280.085815 40994.0 281.092865 114535.0 283.112915 3299.0 291.077789 13675.0 293.057159 409036.0 293.091675 21309.0 294.066376 29791.0 295.110107 29253.0 297.124084 19496.0 305.093445 52373.0 307.073181 29803.0 308.080414 678153.0 309.088165 164514.0 321.088226 14720.0 323.10379 375477.0 324.111755 83484.0 339.135132 1995909.0 346.1698 3514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120090 PEPMASS=385.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-[4-(acetylamino)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)Nc2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H20N2O4/c1-13(22)20-15-6-8-16(9-7-15)21-19(23)11-5-14-4-10-17(24-2)18(12-14)25-3/h4-12H,1-3H3,(H,20,22)(H,21,23)/b11-5+ INCHIAUX=CAJRMIREDGTYSA-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120090 SCANS=17655 57.307419 2498.0 73.962196 3013.0 92.392097 2983.0 100.689911 2629.0 104.303284 2873.0 105.034378 5937.0 112.985519 123676.0 130.290573 2502.0 133.029495 54352.0 133.040695 15777.0 136.909882 3030.0 147.045181 11386.0 148.064575 21962.0 149.071762 34719.0 160.016525 2884.0 175.037674 5496.0 175.05365 22430.0 180.973389 25494.0 192.18576 2530.0 201.067596 3265.0 208.592773 16078.0 211.024979 2482.0 248.95961 18677.0 249.563721 2565.0 253.098831 9913.0 265.0672 4484.0 265.098907 14307.0 266.083038 29540.0 267.078217 37590.0 280.097198 10283.0 281.092834 29731.0 282.101349 3953.0 292.090485 2495.0 293.059113 21376.0 293.0914 4439.0 294.065063 5057.0 295.108978 17200.0 305.092957 22703.0 307.073456 4256.0 308.080475 219024.0 309.088409 108755.0 309.120483 2608.0 321.087036 3483.0 323.103821 393817.0 324.113403 18633.0 339.135162 767193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120091 PEPMASS=325.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(2-5,6,7,8-tetrahydronaphthyloxy)ethan -1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(COc1ccc2c(c1)CCCC2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C20H20O4/c21-18(16-6-8-19-20(12-16)23-10-9-22-19)13-24-17-7-5-14-3-1-2-4-15(14)11-17/h5-8,11-12H,1-4,9-10,13H2 INCHIAUX=VMLBYIAVHBDFGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120091 SCANS=17656 50.015739 4159.0 51.023579 6536.0 51.53289 3253.0 53.03907 13946.0 55.01825 4194.0 65.03891 12633.0 66.046806 51476.0 67.054626 29270.0 69.033836 6820.0 77.038727 31218.0 79.054497 37063.0 80.025993 33936.0 81.033699 7172.0 91.054359 436412.0 92.374237 4781.0 93.069923 160321.0 94.041344 54595.0 95.049332 24181.0 98.036102 8226.0 103.054077 64743.0 105.033501 73837.0 105.045227 3663.0 105.069748 92373.0 107.012619 7388.0 107.049103 244041.0 108.020554 21304.0 115.054031 8417.0 116.061974 21666.0 117.069603 14087.0 119.049187 7844.0 119.085373 33715.0 120.056953 57454.0 121.028313 16338.0 121.064713 352445.0 122.036011 86164.0 123.043869 230498.0 128.062149 53385.0 129.069519 52424.0 131.049088 79618.0 131.08551 49685.0 133.064743 21424.0 133.101227 111417.0 134.036194 5119.0 135.081421 4222.0 136.051865 914884.0 137.059662 46557.0 143.085419 111051.0 145.064484 4616.0 146.072403 25723.0 147.044174 20569.0 147.080185 122925.0 148.087997 52998.0 149.059662 4910104.0 149.095688 211548.0 150.067474 58558.0 153.055267 5515.0 153.070282 15230.0 154.026688 7068.0 159.091858 105198.0 161.095963 994366.0 163.038651 521896.0 165.06929 7456.0 171.080246 139108.0 175.075394 36337.0 177.05452 2404967.0 178.062302 1681221.0 179.068024 4480.0 179.085754 4508.0 181.063858 5490.0 189.090805 191444.0 189.110123 6545.0 195.116165 6048.0 207.116089 7091.0 208.087982 4953.0 208.228607 14929.0 209.058472 5236.0 223.075638 5219.0 223.112823 7158.0 235.112534 6034.0 236.083572 5599.0 237.090164 69000.0 238.099136 13828.0 250.098862 4158.0 251.105667 15418.0 264.113739 15401.0 265.084839 4930.0 279.137329 202392.0 303.187592 4648.0 303.220337 5554.0 307.132538 126653.0 325.142792 1086619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120092 PEPMASS=347.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(2-5,6,7,8-tetrahydronaphthyloxy)ethan -1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(COc1ccc2c(c1)CCCC2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C20H20O4/c21-18(16-6-8-19-20(12-16)23-10-9-22-19)13-24-17-7-5-14-3-1-2-4-15(14)11-17/h5-8,11-12H,1-4,9-10,13H2 INCHIAUX=VMLBYIAVHBDFGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120092 SCANS=17657 58.06567 3656.0 58.901371 2587.0 70.065468 4290.0 79.847343 2450.0 82.064972 3235.0 84.098717 2304.0 92.370049 2593.0 95.024017 9763.0 104.27626 2336.0 145.02063 10310.0 146.060013 4423.0 179.290375 2726.0 236.118301 3108.0 237.413589 2236.0 243.964355 2448.0 246.858185 2459.0 264.115479 2773.0 303.919678 2606.0 333.396179 2608.0 333.789246 2802.0 347.124878 1538723.0 347.165527 72218.0 365.138611 5762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120093 PEPMASS=333.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2-chlorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2Cl)c(OC)c1 INCHI=InChI=1S/C18H17ClO4/c1-21-13-10-16(22-2)18(17(11-13)23-3)15(20)9-8-12-6-4-5-7-14(12)19/h4-11H,1-3H3/b9-8+ INCHIAUX=VALXXUGYOUKCIH-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120093 SCANS=17658 50.015678 22937.0 51.023399 27884.0 53.03896 93758.0 59.055061 19947.0 61.82019 20583.0 62.900631 17458.0 65.039124 31555.0 65.190201 18092.0 66.046806 92328.0 67.054466 87852.0 68.99733 28885.0 69.666344 17344.0 75.023239 25018.0 77.038773 125739.0 78.046638 23179.0 79.054527 268552.0 81.03376 176260.0 81.07003 85168.0 82.389389 21071.0 83.013046 25270.0 91.054466 247004.0 92.025574 41763.0 94.041328 84217.0 95.04924 159923.0 96.057037 471774.0 101.03936 24161.0 102.046417 1489476.0 102.687019 18884.0 105.03334 120435.0 105.069839 91025.0 107.012741 28319.0 107.049057 185658.0 108.056808 108470.0 109.028542 151511.0 109.064812 464436.0 111.043907 143705.0 113.014488 41131.0 116.062111 23944.0 118.642807 20527.0 119.04937 33902.0 122.036438 368953.0 123.043983 116955.0 124.051697 83496.0 125.015266 329169.0 125.05957 118614.0 129.044388 125339.0 135.044144 661699.0 136.194 19757.0 137.015015 7241269.0 137.059723 677031.0 139.075348 290721.0 141.010056 83204.0 149.015335 25792.0 150.031067 259048.0 151.038971 692659.0 152.046753 6071499.0 155.019547 28516.0 155.033752 855297.0 155.070236 155621.0 163.039368 333338.0 165.010162 6717545.0 165.054016 712983.0 165.090714 38996.0 167.070175 98509.0 168.041214 89131.0 169.049866 179918.0 178.042068 117951.0 178.061676 21786.0 179.033401 24661.0 180.041626 8698672.0 181.050247 28780.0 193.086227 42048.0 194.359406 19700.0 195.06517 47062292.0 198.052002 1582768.0 198.073196 45001.0 207.064682 170934.0 209.277359 32958.0 281.079956 27010.0 283.094208 39425.0 291.077576 203988.0 305.096466 33277.0 333.088409 23739340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120094 PEPMASS=355.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2-chlorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2Cl)c(OC)c1 INCHI=InChI=1S/C18H17ClO4/c1-21-13-10-16(22-2)18(17(11-13)23-3)15(20)9-8-12-6-4-5-7-14(12)19/h4-11H,1-3H3/b9-8+ INCHIAUX=VALXXUGYOUKCIH-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120094 SCANS=17659 51.368271 7931.0 66.734283 8689.0 69.517418 7124.0 70.249657 8426.0 92.369324 7094.0 115.981743 7266.0 147.007812 6901.0 218.224319 8332.0 218.867752 11432.0 281.0755 7895.0 297.111847 32892.0 346.613068 7975.0 355.070343 6093480.0 358.698639 8740.0 373.080933 34846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120095 PEPMASS=355.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2-chlorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccccc2Cl)c(OC)c1 INCHI=InChI=1S/C18H17ClO4/c1-21-13-10-16(22-2)18(17(11-13)23-3)15(20)9-8-12-6-4-5-7-14(12)19/h4-11H,1-3H3/b9-8+ INCHIAUX=VALXXUGYOUKCIH-CMDGGOBGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120095 SCANS=17660 82.392303 2705.0 91.017731 2321.0 104.276031 2977.0 133.654083 2306.0 137.653854 2295.0 148.568039 2379.0 170.301102 2221.0 218.868149 15336.0 269.651581 2202.0 308.899902 5313.0 355.070435 262904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120096 PEPMASS=321.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonylamino)-2-(methylamino)-1,3-thiazole -4-carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C13H12N4O4S/c1-15-13-16-9(10(14)18)12(22-13)17-11(19)6-2-3-7-8(4-6)21-5-20-7/h2-4H,5H2,1H3,(H2,14,18)(H,15,16)(H,17,19) INCHIAUX=LLKVRDSQUYLVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120096 SCANS=17661 51.023338 11160.0 52.404518 2628.0 53.00267 36012.0 55.01836 45838.0 65.038963 134758.0 67.018112 12806.0 68.99749 119773.0 69.033661 6543.0 69.974586 5074.0 71.013046 5962.0 84.055733 22587.0 84.959892 3356.0 92.367416 3014.0 94.637077 2590.0 95.012833 111591.0 100.321251 3021.0 101.205223 2832.0 101.923302 3954.0 109.028503 11065.0 123.0075 3841.0 125.022972 31068.0 128.027802 15724.0 137.022659 5412.0 139.038101 21451.0 149.023254 4332263.0 150.026489 20287.0 155.038513 13119.0 160.039856 10770.0 173.030014 2710.0 174.033127 70020.0 174.04895 5171.0 199.991486 2963.0 200.012665 5904.0 204.011261 6372.0 303.054138 12514.0 304.038025 815580.0 321.06369 54434.0 321.167999 6067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120097 PEPMASS=343.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonylamino)-2-(methylamino)-1,3-thiazole -4-carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C13H12N4O4S/c1-15-13-16-9(10(14)18)12(22-13)17-11(19)6-2-3-7-8(4-6)21-5-20-7/h2-4H,5H2,1H3,(H2,14,18)(H,15,16)(H,17,19) INCHIAUX=LLKVRDSQUYLVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120097 SCANS=17662 50.226929 2127.0 52.55574 2125.0 82.284447 2126.0 102.17382 1950.0 114.644493 2465.0 121.039413 2102.0 130.53978 2609.0 149.023376 3107.0 154.02919 2114.0 156.225739 2351.0 188.518631 2424.0 220.446152 2919.0 243.644745 2353.0 326.018768 3579.0 343.046539 408722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120098 PEPMASS=319.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonylamino)-2-(methylamino)-1,3-thiazole -4-carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=c1[nH]c(C(N)=O)c(N=C(O)c2ccc3c(c2)OCO3)s1 INCHI=InChI=1S/C13H12N4O4S/c1-15-13-16-9(10(14)18)12(22-13)17-11(19)6-2-3-7-8(4-6)21-5-20-7/h2-4H,5H2,1H3,(H2,14,18)(H,15,16)(H,17,19) INCHIAUX=LLKVRDSQUYLVGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120098 SCANS=17663 50.47979 2117.0 55.029659 14062.0 57.97522 157107.0 69.500359 2083.0 70.809349 2037.0 73.959267 2296.0 92.385597 3718.0 93.034187 3371.0 96.98661 26365.0 101.017899 20047.0 110.095291 2556.0 111.002403 9481.0 113.005257 9442.0 114.997383 4054.0 121.03022 3107.0 122.023514 2847.0 126.013344 9220.0 127.020859 2707.0 128.02887 14987.0 136.039459 2713.0 138.000717 3275.0 138.984695 24267.0 154.008118 81140.0 155.004044 3581.0 157.98671 2521.0 164.035324 14337.0 170.027023 3819.0 189.030716 3354.0 191.90921 2234.0 219.041809 4799.0 229.025146 2827.0 249.709045 2077.0 269.254822 2744.0 276.044922 23626.0 287.000275 2844.0 318.982147 17505.0 319.050873 252380.0 422.954895 2493.0 501.742706 2330.0 511.166016 2643.0 522.944153 2800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120099 PEPMASS=233.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-hydroxyspiro[chromane-2,1'-cyclohexane]-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC2(CCCCC2)Oc2ccc(O)cc21 INCHI=InChI=1S/C14H16O3/c15-10-4-5-13-11(8-10)12(16)9-14(17-13)6-2-1-3-7-14/h4-5,8,15H,1-3,6-7,9H2 INCHIAUX=MWAGQRLEBNHEKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120099 SCANS=17664 53.038929 11373.0 55.018318 38618.0 55.05476 3034.0 60.456558 2779.0 67.054604 92410.0 68.997398 5264.0 79.054466 163351.0 81.033722 202277.0 81.070084 355240.0 82.068367 3246.0 83.007439 2883.0 83.012894 5749.0 85.065018 4195.0 91.054283 24786.0 93.069878 19625.0 95.04908 13510.0 95.085579 163777.0 96.020622 100862.0 103.054161 14669.0 104.310204 4601.0 105.069977 43163.0 107.048981 85402.0 109.028519 40030.0 109.064651 6364.0 111.007523 41923.0 111.043808 18670.0 117.06955 23396.0 119.049026 36146.0 119.084862 4051.0 121.064659 33255.0 123.043907 198118.0 123.071297 4154.0 123.080223 104692.0 126.672546 2944.0 127.038437 29916.0 131.049057 11978.0 131.08519 13126.0 133.06485 24305.0 135.043716 41055.0 137.023193 3760089.0 137.438873 4948.0 141.069748 21289.0 143.085999 4056.0 145.064682 87863.0 145.101349 27515.0 147.043854 1165708.0 149.059418 41978.0 154.077682 3644.0 158.009766 4762.0 159.080002 21331.0 160.051666 14404.0 161.059372 37465.0 165.054382 120604.0 165.069534 5068.0 169.064438 17890.0 169.100357 25431.0 173.059464 170971.0 174.067062 21454.0 182.072449 3539.0 187.074829 94545.0 187.111542 38641.0 189.090759 4180.0 191.070114 4923.0 191.106018 42398.0 197.096649 5578.0 200.08287 39078.0 212.179886 3172.0 214.972824 21043.0 215.106293 210389.0 233.116821 2634492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120100 PEPMASS=332.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]-4-methylthiobutanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(O)c1cc(-c2ccccc2)oc1C)C(=O)O INCHI=InChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=IEJWBVLGUKNGAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120100 SCANS=17665 52.018669 4147.0 53.357021 2650.0 55.018391 6033.0 57.266708 2356.0 63.962051 4864.0 66.764328 2800.0 79.018661 14750.0 82.029617 3306.0 82.421928 2482.0 92.40567 2526.0 98.057777 3309.0 102.187263 2665.0 115.055351 39399.0 119.050003 28465.0 120.045341 2513.0 126.019531 15111.0 129.070709 14368.0 141.033951 4253.0 145.065323 3909.0 145.747269 2831.0 155.050415 14569.0 156.057739 5578.0 157.065735 742267.0 158.037704 14757.0 173.060287 12672.0 184.076843 3955.0 188.04744 4731.0 197.097488 2546.0 198.091614 3732.0 199.063217 2932.0 208.076492 4395.0 212.071472 19200.0 226.08754 113798.0 240.102768 97274.0 284.092529 229671.0 288.10614 162157.0 332.096039 1446154.0 332.246399 28458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120101 PEPMASS=334.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]-4-methylthiobutanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(O)c1cc(-c2ccccc2)oc1C)C(=O)O INCHI=InChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=IEJWBVLGUKNGAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120101 SCANS=17666 50.856289 2612.0 52.321972 2789.0 54.457729 2821.0 54.4697 2867.0 55.018059 3331.0 56.049881 73084.0 59.1446 2806.0 61.010971 55438.0 103.054092 33447.0 104.052628 287701.0 104.301697 4043.0 115.054001 794742.0 128.061737 221326.0 129.069595 995232.0 145.064423 17495.0 155.05986 17716.0 157.064484 2152170.0 184.051529 3119.0 185.059296 4716582.0 210.090302 6178.0 211.878784 3451.0 240.101135 38775.0 272.694733 3454.0 286.106537 64999.0 288.103943 32259.0 316.098999 13671.0 324.727661 3446.0 334.111359 41581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120102 PEPMASS=665.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]-4-methylthiobutanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(O)c1cc(-c2ccccc2)oc1C)C(=O)O INCHI=InChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=IEJWBVLGUKNGAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120102 SCANS=17667 53.477348 3030.0 55.270012 3169.0 58.25845 3009.0 60.97477 4075.0 79.018806 6325.0 79.570068 3269.0 82.029747 4555.0 82.422546 3491.0 99.574203 3192.0 104.100929 3026.0 104.318008 3061.0 114.380798 3172.0 115.055367 13873.0 119.050049 23379.0 123.317657 3302.0 126.019333 14112.0 129.070496 4302.0 140.989777 3203.0 155.050323 5342.0 157.06572 605090.0 158.037247 6620.0 162.727753 2997.0 184.075623 3902.0 212.071762 19657.0 214.088562 3360.0 226.087143 102360.0 240.103317 41836.0 254.082474 4406.0 284.092743 41971.0 288.106323 28997.0 309.374207 3527.0 332.096039 1716049.0 491.077362 3059.0 544.528564 3773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120103 PEPMASS=356.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]-4-methylthiobutanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(O)c1cc(-c2ccccc2)oc1C)C(=O)O INCHI=InChI=1S/C17H19NO4S/c1-11-13(10-15(22-11)12-6-4-3-5-7-12)16(19)18-14(17(20)21)8-9-23-2/h3-7,10,14H,8-9H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=IEJWBVLGUKNGAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120103 SCANS=17668 53.53249 2105.0 56.9687 2291.0 61.010841 2336.0 67.0084 2608.0 74.998329 2372.0 79.781342 2055.0 86.764 2338.0 104.30011 2483.0 116.726738 2616.0 126.034538 11185.0 157.064835 2316.0 172.078308 2303.0 225.052017 4239.0 308.088104 3250.0 356.091583 635909.0 356.248138 28621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120104 PEPMASS=318.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-fluorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC(N=C(O)CCc1cccc(F)c1)C(O)c1ccccc1 INCHI=InChI=1S/C18H20FNO3/c19-15-8-4-5-13(11-15)9-10-17(22)20-16(12-21)18(23)14-6-2-1-3-7-14/h1-8,11,16,18,21,23H,9-10,12H2,(H,20,22) INCHIAUX=JOSJTULYHFZVBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120104 SCANS=17669 53.039551 3498.0 66.738983 2833.0 79.054703 4933.0 86.080139 3169.0 90.109444 2892.0 91.054443 135883.0 93.07 6188.0 103.054314 214741.0 104.284683 3238.0 105.070053 61472.0 109.045067 33934.0 115.054321 117025.0 115.063141 5752.0 117.057411 186277.0 120.080887 1047093.0 123.060501 491483.0 129.96843 2636.0 130.065277 37418.0 131.060577 3269.0 131.072372 5117.0 132.080887 1284728.0 133.06488 127065.0 133.076096 5190.0 147.922058 3731.0 150.091446 354340.0 151.056 6204.0 154.005768 4372.0 157.97226 2599.0 166.028137 2947.0 194.024689 6635.0 196.024307 2900.0 229.917816 4341.0 270.095856 5737.0 270.128815 165346.0 274.93927 32546.0 282.128571 196677.0 300.139343 425200.0 317.946594 69288.0 318.012604 4500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120105 PEPMASS=362.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-fluorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]propanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC(N=C(O)CCc1cccc(F)c1)C(O)c1ccccc1 INCHI=InChI=1S/C18H20FNO3/c19-15-8-4-5-13(11-15)9-10-17(22)20-16(12-21)18(23)14-6-2-1-3-7-14/h1-8,11,16,18,21,23H,9-10,12H2,(H,20,22) INCHIAUX=JOSJTULYHFZVBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120105 SCANS=17670 54.95047 1991.0 55.089748 2070.0 66.750847 2703.0 73.960472 2562.0 82.41024 2076.0 84.347977 2375.0 86.168037 2252.0 92.388939 2520.0 95.030251 3005.0 96.044861 2318.0 101.039864 3079.0 104.296349 2788.0 117.419113 2350.0 118.06604 3555.0 121.029388 4012.0 121.04567 32212.0 131.049759 25930.0 139.282242 2437.0 149.040482 30511.0 149.060822 15250.0 165.035355 2998.0 166.067169 37379.0 166.083771 2496.0 166.086304 2072.0 167.051071 47017.0 192.082779 25152.0 199.851028 2475.0 208.077652 21717.0 209.810455 4592.0 316.135162 338782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120106 PEPMASS=316.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-fluorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]propanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC(N=C(O)CCc1cccc(F)c1)C(O)c1ccccc1 INCHI=InChI=1S/C18H20FNO3/c19-15-8-4-5-13(11-15)9-10-17(22)20-16(12-21)18(23)14-6-2-1-3-7-14/h1-8,11,16,18,21,23H,9-10,12H2,(H,20,22) INCHIAUX=JOSJTULYHFZVBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120106 SCANS=17671 51.093632 2414.0 63.460209 2361.0 68.792358 2361.0 77.287407 2915.0 78.918388 5201.0 80.916389 18779.0 81.021423 2804.0 92.386307 2839.0 95.03038 19436.0 96.04557 9662.0 101.039757 12324.0 105.034477 2759.0 109.045662 4762.0 118.066063 28087.0 119.049767 5765.0 121.030823 20630.0 121.045807 128612.0 130.066116 11154.0 131.050217 152896.0 136.222168 2817.0 137.040741 10006.0 146.061203 4711.0 147.044571 2971.0 148.058029 2796.0 149.040741 124608.0 149.060745 99578.0 149.076813 12098.0 163.057205 2719.0 165.035355 18455.0 165.071899 10884.0 166.051392 5178.0 166.067413 163569.0 166.086594 22467.0 167.051407 232846.0 172.077637 4566.0 175.040192 5560.0 190.068146 11559.0 192.083298 136051.0 208.077988 90778.0 213.746841 2474.0 225.108795 4940.0 268.113892 10431.0 279.954834 9500.0 284.110413 2972.0 298.12439 10336.0 316.135315 660991.0 363.713226 2534.0 420.731476 2620.0 444.997833 2551.0 549.050537 2939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120107 PEPMASS=300.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-fluorophenyl)-N-[2-hydroxy-1-(hydroxymethyl)-2-phenylethyl]propanamide CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC(N=C(O)CCc1cccc(F)c1)C(O)c1ccccc1 INCHI=InChI=1S/C18H20FNO3/c19-15-8-4-5-13(11-15)9-10-17(22)20-16(12-21)18(23)14-6-2-1-3-7-14/h1-8,11,16,18,21,23H,9-10,12H2,(H,20,22) INCHIAUX=JOSJTULYHFZVBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120107 SCANS=17672 56.050098 6000.0 56.965351 183746.0 65.03907 6774.0 67.018333 3425.0 71.952187 3471.0 74.12587 3174.0 77.038933 4725.0 79.054688 29107.0 81.07016 4262.0 83.060722 5428.0 85.076149 7075.0 91.054443 366635.0 93.070221 31349.0 97.991219 14491.0 103.054298 398767.0 103.273666 3212.0 105.069969 161598.0 106.064987 32307.0 109.044617 53010.0 109.065407 5645.0 115.054314 286471.0 116.001793 16473.0 116.049606 4870.0 117.057404 465099.0 118.065331 14384.0 120.080887 3588767.0 123.060501 1621668.0 124.052368 8803.0 130.065216 95843.0 131.073639 13446.0 132.080872 4540549.0 133.064819 453003.0 134.013 4883.0 139.075516 20413.0 140.01651 33003.0 140.078293 5854.0 148.074829 7373.0 150.091461 1323237.0 151.055786 23118.0 152.0466 31045.0 156.041367 7194.0 160.039307 3497.0 164.08783 13740.0 166.062637 4085.0 168.082153 6049.0 177.536011 7901.0 178.036972 3665.0 179.029602 7145.0 179.04657 4002.0 186.542068 29269.0 187.043808 19488.0 190.018173 4976.0 192.032959 37063.0 195.065323 414288.0 196.068573 85570.0 198.049881 6444.0 198.551956 6932.0 208.027908 130228.0 209.03212 20650.0 210.044403 8688.0 213.986221 4779.0 226.038391 68012.0 227.041748 7899.0 231.995987 17024.0 241.002274 5005.0 249.054382 7125.0 250.004196 4160.0 255.995361 44564.0 258.558929 42010.0 259.060486 29208.0 259.558716 5894.0 267.564209 94391.0 268.065399 64622.0 268.565735 14892.0 270.128723 584243.0 274.005005 40104.0 274.033661 5215.0 275.006897 3602.0 276.569672 538814.0 277.071075 366831.0 277.569672 67414.0 279.014771 3802.0 279.072906 39293.0 279.574646 12716.0 280.073914 5909.0 282.128632 613581.0 286.077026 6965.0 288.077698 133677.0 288.579193 125919.0 289.077606 29262.0 298.057556 4796.0 299.586365 26923.0 300.139191 1543351.0 459.954651 3595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120108 PEPMASS=195.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methoxy-4-(methylethoxy)benzaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OC(C)C INCHI=InChI=1S/C11H14O3/c1-8(2)14-10-5-4-9(7-12)6-11(10)13-3/h4-8H,1-3H3 INCHIAUX=BSVXIKDDVDCMIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120108 SCANS=17673 59.687279 2372.0 65.039047 901105.0 66.737862 3384.0 67.054672 2997.0 71.952301 13345.0 77.220154 2850.0 79.054787 3757.0 84.960197 3046.0 93.033684 1025500.0 95.049583 4793.0 97.064888 13240.0 102.030884 2839.0 107.049042 9933.0 110.029182 2563.0 110.036247 171276.0 111.044113 1684966.0 112.966522 4337.0 123.102547 2748.0 125.059769 1189447.0 134.060135 106919.0 138.066345 4750.0 141.848831 2900.0 153.054657 1711110.0 194.080826 4145.0 195.08699 5333.0 195.102921 32982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120109 PEPMASS=389.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-bromophenyl)-N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)ccc(F)c2c1CCNC(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C19H18BrFN2O/c1-11-3-8-16(21)17-15(12(2)23-18(11)17)9-10-22-19(24)13-4-6-14(20)7-5-13/h3-8,23H,9-10H2,1-2H3,(H,22,24) INCHIAUX=HQCPQPWREIXMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120109 SCANS=17674 50.0154 20611.0 50.822498 3256.0 51.02346 30283.0 51.499699 3752.0 52.718201 3394.0 55.018131 6438.0 62.417431 4413.0 68.649551 3878.0 79.017738 21279.0 80.049492 7534.0 92.388313 4627.0 94.041061 20457.0 109.044479 23980.0 117.635468 3329.0 118.666481 5790.0 123.060226 20180.0 128.061661 30434.0 129.069489 17252.0 130.065231 3714.0 130.949188 51043.0 132.946579 26750.0 134.05249 3802.0 138.196136 4154.0 143.08548 54938.0 146.051666 5993.0 147.059814 19959.0 148.05574 62090.0 148.067764 7960.0 149.06311 104983.0 149.075836 95492.0 150.072052 4246.0 152.060623 4690.0 153.069824 13130.0 154.064697 18527.0 155.072693 47815.0 158.098099 4023.0 158.944443 4223.0 160.054947 5123.0 161.076736 7938.0 162.071259 105933.0 163.078354 28327.0 163.091782 44411.0 164.087296 41839.0 168.080276 15837.0 170.096344 158001.0 172.959137 32634.0 173.075668 45021.0 174.071182 242986.0 174.957703 7958.0 175.079071 3249346.0 176.086761 36804.0 177.090469 35775.0 178.102158 6709.0 182.943466 1300888.0 184.941376 510221.0 188.087372 90119.0 188.105988 18192.0 189.094391 46865.0 190.102432 9590774.0 199.970566 19163.0 204.106964 4727.0 225.985901 440019.0 369.05838 13787.0 372.039978 15215.0 389.065308 481793.0 405.817566 4504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120110 PEPMASS=387.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4-bromophenyl)-N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)ccc(F)c2c1CCNC(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C19H18BrFN2O/c1-11-3-8-16(21)17-15(12(2)23-18(11)17)9-10-22-19(24)13-4-6-14(20)7-5-13/h3-8,23H,9-10H2,1-2H3,(H,22,24) INCHIAUX=HQCPQPWREIXMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120110 SCANS=17675 50.485039 2946.0 66.768372 2602.0 68.995193 4033.0 78.918762 226365.0 92.995811 18688.0 108.990883 11193.0 124.894234 5768.0 139.256393 2630.0 142.992661 18516.0 154.992538 3527.0 162.072662 92997.0 176.087814 15373.0 176.104141 2524.0 180.990005 4568.0 188.088181 3732.0 192.990875 2811.0 197.956207 1119137.0 199.953659 6189.0 204.989868 13503.0 212.245667 4378.0 212.265503 2962.0 216.99086 4420.0 230.985092 3951.0 242.988007 3477.0 254.986298 17638.0 266.917572 2932.0 266.986145 5519.0 270.982422 13323.0 295.727142 2888.0 316.982483 19259.0 320.978027 5865.0 342.977448 4312.0 366.980408 45363.0 386.971527 61644.0 387.051666 1798903.0 394.232147 3179.0 395.328888 2754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120111 PEPMASS=411.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-bromophenyl)-N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)ccc(F)c2c1CCNC(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C19H18BrFN2O/c1-11-3-8-16(21)17-15(12(2)23-18(11)17)9-10-22-19(24)13-4-6-14(20)7-5-13/h3-8,23H,9-10H2,1-2H3,(H,22,24) INCHIAUX=HQCPQPWREIXMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120111 SCANS=17676 58.960911 18063.0 60.95826 3051.0 66.747391 2788.0 78.085243 2228.0 81.190224 2472.0 92.386879 3133.0 114.326927 2444.0 116.100792 2792.0 118.663162 3803.0 120.87751 3429.0 136.220474 3002.0 141.730438 2484.0 149.059067 2551.0 165.970428 2895.0 170.095291 2832.0 175.078934 45251.0 176.082962 21554.0 184.942322 5138.0 190.10257 86928.0 191.106094 43380.0 244.848846 3120.0 246.061478 2902.0 275.935638 2811.0 299.908997 2746.0 410.538422 110750.0 411.046875 1411527.0 411.53656 20617.0 444.591248 2875.0 447.018646 5063.0 452.074524 10183.0 465.036652 3144.0 466.032837 3959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120112 PEPMASS=433.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4-bromophenyl)-N-[2-(4-fluoro-2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(C)ccc(F)c2c1CCNC(=O)c1ccc(Br)cc1 INCHI=InChI=1S/C19H18BrFN2O/c1-11-3-8-16(21)17-15(12(2)23-18(11)17)9-10-22-19(24)13-4-6-14(20)7-5-13/h3-8,23H,9-10H2,1-2H3,(H,22,24) INCHIAUX=HQCPQPWREIXMHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120112 SCANS=17677 63.853722 2274.0 64.069969 2266.0 64.983307 2070.0 67.852211 2288.0 68.995193 2674.0 89.161079 2562.0 92.995811 4738.0 126.951721 2404.0 141.196472 2272.0 166.759567 2911.0 197.956573 15649.0 211.056076 3470.0 216.989349 3187.0 228.990112 3597.0 240.988831 3265.0 247.85051 2426.0 266.224609 2599.0 266.985535 3729.0 278.986298 2925.0 306.981354 9789.0 316.982086 5815.0 328.979736 4069.0 366.98056 5484.0 372.974701 4100.0 387.052124 52568.0 392.979126 10546.0 412.521881 2608.0 412.985413 9515.0 432.982483 24325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120113 PEPMASS=337.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-bromophenyl)-1-naphthylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Br)cc1)c1cccc2ccccc12 INCHI=InChI=1S/C19H13BrO/c20-16-11-8-14(9-12-16)10-13-19(21)18-7-3-5-15-4-1-2-6-17(15)18/h1-13H/b13-10+ INCHIAUX=VMGROOLBINBCGY-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120113 SCANS=17678 50.015781 8268.0 68.360741 5328.0 74.015427 5419.0 75.023499 19006.0 76.031487 18357.0 77.038887 34610.0 78.046951 7519.0 81.033798 7357.0 89.184509 4948.0 91.054489 7431.0 101.032013 4925.0 101.039101 25255.0 102.04641 8905906.0 103.054176 140374.0 105.03347 11709.0 119.048973 12111.0 127.055008 8125.0 128.061859 93362.0 129.034393 11022.0 129.044769 23884.0 129.069794 7753.0 130.041336 2648642.0 133.412552 5248.0 136.007629 64264.0 141.069839 20266.0 145.064697 110021.0 147.044113 9088.0 152.061951 140298.0 153.069794 494097.0 155.048981 257487.0 155.060791 62635.0 156.964462 29399.0 157.960739 6155.0 164.917145 4475.0 168.965012 33212.0 169.064545 5899.0 170.97612 189737.0 180.05658 37612.0 180.964676 8940386.0 181.064621 717940.0 182.943314 19349.0 184.959381 19195.0 198.971375 203401.0 202.078156 6126.0 208.959549 10281725.0 209.466797 9408.0 215.085449 172295.0 215.107101 8811.0 216.093597 78442.0 221.991074 93716.0 228.093704 44085.0 229.100815 213639.0 230.108139 45042.0 239.085281 209234.0 240.092606 88234.0 241.101334 20339.0 243.079483 49892.0 257.095551 179386.0 257.12439 8098.0 258.072083 8433.0 258.103394 264019.0 272.083588 5515.0 295.011536 20624.0 309.026367 70466.0 319.011169 363887.0 321.997375 10702.0 336.010101 7617.0 337.021515 5588606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120114 PEPMASS=493.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(3 ,4-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H40N2O4/c1-5-31(6-2)24-14-12-23(13-15-24)29-25-9-7-8-18-30(25,34)19-20-32(29)28(33)17-11-22-10-16-26(35-3)27(21-22)36-4/h10-17,21,25,29,34H,5-9,18-20H2,1-4H3/b17-11+ INCHIAUX=JUVWKLNEQWVVNU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120114 SCANS=17679 53.039211 11462.0 55.01836 17641.0 63.217979 12509.0 65.038628 22259.0 67.050636 21196.0 67.054611 415958.0 72.591698 12073.0 79.054482 158078.0 81.070068 96065.0 91.054222 211925.0 92.374077 11410.0 93.069748 139792.0 95.08532 10922.0 96.080833 19895.0 97.101196 25746.0 102.046677 12166.0 103.054108 261570.0 105.033447 22359.0 105.069801 292465.0 106.064819 96244.0 107.085388 20235.0 109.101128 323945.0 115.054314 29027.0 118.041092 79827.0 118.06498 74103.0 119.04908 149506.0 119.085991 20523.0 120.056732 84263.0 120.080437 22469.0 121.064758 307709.0 121.088417 45755.0 122.059929 21585.0 122.096123 121025.0 125.095993 93585.0 131.048798 78169.0 131.059952 46421.0 131.073029 14500.0 132.056808 250708.0 132.068054 125580.0 132.08078 116748.0 133.028656 105958.0 133.06488 409335.0 133.075516 41443.0 134.096313 861120.0 135.080338 70721.0 136.111877 494616.0 138.066956 23117.0 144.080673 16103.0 145.028427 51123.0 145.076294 17761.0 146.036179 73274.0 146.083664 79256.0 146.096329 98057.0 147.043808 130554.0 147.091599 364703.0 147.104355 109035.0 148.051819 811243.0 148.07515 553192.0 148.098831 24392.0 148.111633 199612.0 149.059586 845944.0 149.070709 34326.0 149.107056 101496.0 150.091339 98504.0 151.075378 225443.0 152.107468 13434.0 154.122406 668646.0 158.096329 78886.0 159.043945 14281.0 159.091522 40253.0 160.051727 415623.0 160.087677 17655.0 160.099823 25181.0 160.11203 277559.0 161.059555 4413583.0 161.10701 574167.0 162.114502 90418.0 162.127655 260687.0 163.075165 3353190.0 164.082962 1482811.0 165.054153 50378.0 165.090744 14980.0 172.111954 69302.0 173.070908 61621.0 173.106995 322294.0 173.122269 15484.0 174.090958 13683.0 174.114731 186777.0 174.127365 13362.0 175.122711 663106.0 176.029068 12881.0 176.046738 503007.0 177.054367 984358.0 178.06282 14160.0 184.110855 17488.0 186.127823 61972.0 187.121826 103885.0 188.093994 54677.0 188.130463 53959.0 189.102875 18859.0 189.138031 27854.0 191.070038 17913374.0 192.077698 623663.0 196.111771 24263.0 197.118896 13149.0 198.127426 43114.0 199.120773 102204.0 200.109192 12210.0 200.128723 16904.0 201.102539 49817.0 201.137863 173897.0 203.117813 79881.0 204.125565 22882.0 205.08609 14861.0 210.127213 28997.0 211.133942 53268.0 212.143936 23858.0 213.136932 87040.0 214.123367 13356.0 214.145096 27138.0 215.117416 73103.0 215.154663 71520.0 217.133118 368316.0 218.081985 25616.0 219.101212 19989.0 225.101974 22931.0 225.138992 66932.0 226.159195 24916.0 227.116501 11823.0 227.152832 249492.0 228.138489 26978.0 228.175949 89154.0 229.133484 209596.0 229.169495 12963.0 230.153778 56437.0 231.148834 53518.0 238.121429 124964.0 238.159653 71343.0 239.09404 70394.0 239.128265 29638.0 239.152008 220375.0 240.13884 38028.0 240.173386 58655.0 241.169968 19544.0 243.148376 88496.0 244.167648 18876.0 245.16449 16893.0 253.133987 165163.0 253.169724 265380.0 254.177551 203583.0 255.18512 3290742.0 256.133331 86207.0 256.192871 49744.0 257.165314 51727.0 257.200348 94399.0 264.136383 11718.0 265.144806 98247.0 266.153198 66730.0 267.151703 19645.0 267.184326 25824.0 268.132812 1119099.0 271.179932 2299508.0 272.188202 176557.0 273.195618 5119630.0 277.135315 20111.0 280.133057 48258.0 281.164459 277607.0 282.147461 75609.0 283.156067 931765.0 283.215271 44105.0 285.160553 20894.0 285.197052 38456.0 285.233063 54831.0 293.198822 13320.0 294.147858 75842.0 295.149994 18336.0 295.182709 56571.0 296.129272 20996.0 296.162476 134456.0 297.164246 19469.0 299.175171 116178.0 299.209961 21563.0 301.228027 56840.0 306.110321 14599.0 310.142487 63119.0 312.192841 25682.0 313.191284 139805.0 314.175598 108695.0 320.152466 63910.0 321.123566 52841.0 321.160706 28558.0 322.141022 99923.0 323.139496 14136.0 323.175812 53048.0 326.175201 58215.0 335.138 23499.0 337.154114 43181.0 339.169556 963752.0 344.184937 449511.0 349.153259 80929.0 350.162018 23824.0 351.12088 21874.0 351.169586 547937.0 365.18515 876940.0 445.248657 86435.0 447.262756 336007.0 463.26001 48294.0 464.267822 21896.0 475.294006 48636.0 478.283112 21932.0 493.305359 23695784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120115 PEPMASS=247.157 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{2-[4-(diethylamino)phenyl]-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl}-3-(3 ,4-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H40N2O4/c1-5-31(6-2)24-14-12-23(13-15-24)29-25-9-7-8-18-30(25,34)19-20-32(29)28(33)17-11-22-10-16-26(35-3)27(21-22)36-4/h10-17,21,25,29,34H,5-9,18-20H2,1-4H3/b17-11+ INCHIAUX=JUVWKLNEQWVVNU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120115 SCANS=17680 67.054611 26512.0 79.054718 20392.0 79.956673 2754.0 91.054459 21113.0 93.057091 4140.0 94.065201 12702.0 102.045738 2907.0 103.054321 34267.0 104.29229 3117.0 105.033623 13007.0 105.070137 30592.0 106.065117 10596.0 109.100967 18478.0 118.041313 11731.0 118.654503 2991.0 119.049057 34279.0 120.056923 22290.0 121.088463 17482.0 122.096367 95156.0 132.057007 48912.0 132.068359 52175.0 132.079803 5881.0 133.028503 24684.0 133.064621 24978.0 133.07605 16874.0 134.096405 106681.0 135.080536 3111.0 135.103333 5566.0 136.112396 31678.0 146.036331 3586.0 147.04422 16510.0 147.092224 3531.0 147.104324 32920.0 148.051758 137831.0 148.098892 31641.0 149.107254 31696.0 150.067657 3252.0 150.127975 20737.0 151.07515 32058.0 154.122986 4017.0 160.051758 40311.0 160.098343 4388.0 160.112167 12774.0 161.059967 6334.0 161.107254 421087.0 162.111816 18160.0 162.127609 3839.0 163.075302 380387.0 164.078979 12601.0 169.075836 16881.0 175.123398 23174.0 176.046478 43267.0 177.138901 17144.0 184.111404 3694.0 185.119659 4710.0 190.145203 4039.0 191.070206 1471241.0 192.073227 67936.0 198.127731 29690.0 206.081467 3313.0 210.956467 3319.0 212.142944 16985.0 213.138153 4319.0 214.145721 10234.0 219.103317 2994.0 226.158981 40803.0 227.154327 27704.0 228.171005 5170.0 238.151199 119867.0 238.652527 15903.0 239.167374 2755.0 247.156967 6099.0 255.185013 56735.0 256.195374 38039.0 257.201233 16052.0 265.511414 2648.0 283.216949 11142.0 285.232086 675688.0 286.235535 61029.0 303.242584 145285.0 304.245911 13629.0 356.290009 2751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120116 PEPMASS=340.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-y l))acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(Cc1nnc(O)nc1O)=NN=Cc1c(O)ccc2ccccc12 INCHI=InChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+ INCHIAUX=SQGCPNYRAGYYMA-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120116 SCANS=17681 55.02961 271896.0 67.403954 2932.0 69.377457 2639.0 71.024147 3546.0 73.951958 2902.0 78.365807 2757.0 80.770714 3022.0 82.039513 3550.0 83.024261 152230.0 83.036072 3273.0 91.054497 22767.0 92.374527 4517.0 101.0345 80301.0 103.05442 3627.0 104.281822 4557.0 115.054237 479330.0 116.049408 6453.0 119.049202 20508.0 125.045692 28093.0 126.029793 390105.0 133.064896 4460.0 140.049896 4767.0 141.041367 3784.0 141.057358 5799.0 142.065186 469079.0 143.04921 86621.0 144.04039 424573.0 145.064865 51789.0 152.049423 17468.0 153.016983 6986.0 153.039612 3736.0 154.024673 224256.0 154.065125 24349.0 161.059662 30021.0 167.057098 25792.0 168.050797 6496.0 169.052277 3929.0 169.075928 73931.0 170.060028 3185641.0 171.053864 36965.0 171.068497 32500.0 172.075806 17984.0 180.055298 12339.0 187.086533 1038995.0 196.046524 41814.0 213.065811 4832.0 308.066803 18837.0 315.513062 3204.0 322.09259 4557.0 340.103729 1218858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120117 PEPMASS=338.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-y l))acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(Cc1nnc(O)nc1O)=NN=Cc1c(O)ccc2ccccc12 INCHI=InChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+ INCHIAUX=SQGCPNYRAGYYMA-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120117 SCANS=17682 65.013931 10171.0 65.998123 33220.0 77.996246 2194.0 80.013672 11717.0 83.02491 24143.0 88.070763 2792.0 88.871407 2087.0 96.009102 24909.0 98.024757 31424.0 102.829407 2493.0 108.019951 4483.0 122.504753 2349.0 125.022461 3595.0 126.030678 84689.0 151.995529 3017.0 152.010086 251551.0 157.065811 303445.0 168.02948 6465.0 168.045471 38011.0 169.036957 2950.0 185.071945 68315.0 194.032364 2602.0 211.051895 2868.0 214.70697 2619.0 295.085205 3070.0 306.052368 4150.0 338.089752 185021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120118 PEPMASS=362.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-y l))acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(Cc1nnc(O)nc1O)=NN=Cc1c(O)ccc2ccccc12 INCHI=InChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+ INCHIAUX=SQGCPNYRAGYYMA-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120118 SCANS=17683 55.93491 3367.0 60.454861 2292.0 67.160522 2145.0 72.937576 2983.0 82.392799 3369.0 92.370743 3378.0 104.276497 2608.0 111.609413 2183.0 111.842773 2061.0 131.965942 2782.0 157.955048 2925.0 164.664917 2894.0 176.006363 17454.0 218.028122 13206.0 239.96904 3312.0 265.725891 2469.0 321.063171 3085.0 339.076843 20620.0 362.085541 959656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120119 PEPMASS=677.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-y l))acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(Cc1nnc(O)nc1O)=NN=Cc1c(O)ccc2ccccc12 INCHI=InChI=1S/C16H13N5O4/c22-13-6-5-9-3-1-2-4-10(9)11(13)8-17-20-14(23)7-12-15(24)18-16(25)21-19-12/h1-6,8,22H,7H2,(H,20,23)(H2,18,21,24,25)/b17-8+ INCHIAUX=SQGCPNYRAGYYMA-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120119 SCANS=17684 54.71431 3183.0 55.018291 2998.0 57.853569 2966.0 65.014076 23867.0 65.998154 70958.0 66.748016 3337.0 68.014107 4002.0 73.965462 3495.0 80.014023 26054.0 80.997963 6765.0 83.02491 65731.0 83.171013 3329.0 96.008949 61129.0 98.02475 76479.0 108.020187 20475.0 108.691704 3352.0 126.030884 217407.0 129.070587 3956.0 136.233688 3447.0 143.050171 3968.0 151.025833 8068.0 152.010178 456621.0 156.058716 4715.0 157.065903 904048.0 167.061844 7952.0 168.029205 15338.0 168.045059 81200.0 170.061035 6876.0 185.072159 66548.0 188.047714 4541.0 211.051483 3988.0 295.085541 3856.0 306.0513 3565.0 338.089752 1283051.0 480.233337 3510.0 538.350159 3246.0 601.072021 3816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120120 PEPMASS=376.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-{2-[(3-chlorophenyl)methylthio]eth yl}prop-2-enamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCCSCc1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClNO3S/c20-16-3-1-2-15(10-16)12-25-9-8-21-19(22)7-5-14-4-6-17-18(11-14)24-13-23-17/h1-7,10-11H,8-9,12-13H2,(H,21,22)/b7-5+ INCHIAUX=YTPAFQIMFNEEJJ-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120120 SCANS=17685 55.56171 15132.0 63.02301 118254.0 64.243538 15651.0 65.038986 42584.0 66.673424 15215.0 89.038612 6440656.0 91.054291 199376.0 92.385307 17184.0 107.040573 18086.0 111.529343 17156.0 117.033287 8208246.0 119.048714 25255.0 125.004898 30887.0 125.015007 624847.0 130.064835 26718.0 135.031219 24197.0 135.043762 2679854.0 145.028183 15507446.0 147.043716 4063228.0 147.054428 66184.0 158.059692 264403.0 163.038635 9539270.0 167.286667 16579.0 174.43457 22093.0 175.03862 42159696.0 185.018036 34618.0 186.035431 37352.0 186.054535 1130668.0 205.084656 19371.0 212.289368 19400.0 218.080002 180218.0 272.832428 18507.0 376.077087 252067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120121 PEPMASS=398.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-{2-[(3-chlorophenyl)methylthio]eth yl}prop-2-enamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCCSCc1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClNO3S/c20-16-3-1-2-15(10-16)12-25-9-8-21-19(22)7-5-14-4-6-17-18(11-14)24-13-23-17/h1-7,10-11H,8-9,12-13H2,(H,21,22)/b7-5+ INCHIAUX=YTPAFQIMFNEEJJ-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120121 SCANS=17686 64.311722 2500.0 71.120041 3326.0 73.966797 3474.0 80.638367 2283.0 94.029999 2506.0 104.303352 2827.0 122.656677 2440.0 157.995682 3343.0 158.964905 2980.0 174.504013 2581.0 240.064484 3644.0 376.186188 2617.0 398.057922 2568371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120122 PEPMASS=420.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-{2-[(3-chlorophenyl)methylthio]eth yl}prop-2-enamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCCSCc1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClNO3S/c20-16-3-1-2-15(10-16)12-25-9-8-21-19(22)7-5-14-4-6-17-18(11-14)24-13-23-17/h1-7,10-11H,8-9,12-13H2,(H,21,22)/b7-5+ INCHIAUX=YTPAFQIMFNEEJJ-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120122 SCANS=17687 66.760818 2480.0 73.971588 2905.0 74.416489 2288.0 104.309341 2603.0 113.521423 2316.0 132.625076 2239.0 156.988235 27658.0 301.083923 2570.0 328.706818 2828.0 338.80545 2676.0 348.12146 2613.0 419.980652 9134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120123 PEPMASS=410.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-N-{2-[(3-chlorophenyl)methylthio]eth yl}prop-2-enamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(C=Cc1ccc2c(c1)OCO2)=NCCSCc1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClNO3S/c20-16-3-1-2-15(10-16)12-25-9-8-21-19(22)7-5-14-4-6-17-18(11-14)24-13-23-17/h1-7,10-11H,8-9,12-13H2,(H,21,22)/b7-5+ INCHIAUX=YTPAFQIMFNEEJJ-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120123 SCANS=17688 75.638206 2074.0 120.134132 2274.0 123.816711 2571.0 208.578323 6160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120124 PEPMASS=320.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)-Scopolamine N-oxide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12?,13-,14-,15-,16+,18?/m0/s1 INCHIAUX=GSYQNAMOFFWAPF-LPCKZPPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120124 SCANS=17689 50.015491 10533.0 50.86869 9434.0 53.039082 15579.0 55.018391 20961.0 56.05006 47162.0 57.033852 38359.0 57.057751 107059.0 58.029209 156126.0 58.06559 175775.0 60.044849 657313.0 65.038963 131456.0 66.046707 11210.0 67.054626 1526929.0 68.050087 90465.0 69.033836 90767.0 69.070251 77366.0 70.065491 286795.0 72.044693 193819.0 77.038612 12495.0 78.046692 67805.0 79.054497 1302388.0 80.049759 54818.0 81.03373 480106.0 81.057533 307699.0 81.070107 99724.0 82.065308 205722.0 83.049377 43847.0 83.073143 49380.0 84.044724 17125.0 84.080933 76417.0 85.064827 12012.0 86.060226 126725.0 87.044449 17777.0 88.039459 94947.0 91.05439 245993.0 92.049232 11264.0 92.393631 9874.0 93.057472 492215.0 93.069977 208486.0 94.065239 10745729.0 95.04921 521458.0 95.07296 429599.0 96.044327 74906.0 96.08078 547344.0 97.052299 121998.0 98.060059 321568.0 98.096603 219045.0 103.054207 3079391.0 105.045403 13614.0 106.065323 108145.0 107.049049 41790.0 107.072891 125671.0 108.080704 1482966.0 109.088654 121878.0 110.060089 247928.0 110.096497 257470.0 111.067802 59892.0 112.075722 19832.0 118.064789 11668.0 120.080719 652936.0 121.064774 1845803.0 122.059921 51663.0 124.075287 77812.0 125.047081 61089.0 125.083633 48641.0 126.091339 350240.0 127.099037 104110.0 136.075668 1295750.0 137.083374 198911.0 138.091324 1858043.0 143.105515 9877.0 154.086212 6004122.0 155.093994 922507.0 155.108841 15946.0 172.09668 3481226.0 198.157562 9626.0 303.145477 24287.0 310.409119 11501.0 320.148743 21243624.0 321.643616 10849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120125 PEPMASS=364.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(-)-Scopolamine N-oxide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12?,13-,14-,15-,16+,18?/m0/s1 INCHIAUX=GSYQNAMOFFWAPF-LPCKZPPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120125 SCANS=17690 52.113998 2377.0 91.624336 2362.0 94.133102 2376.0 98.170822 2112.0 107.573433 2099.0 109.789398 2277.0 122.133957 2581.0 126.924919 2191.0 128.571045 2145.0 167.336884 2277.0 310.138916 2336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120126 PEPMASS=318.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(-)-Scopolamine N-oxide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 INCHI=InChI=1S/C17H21NO5/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12?,13-,14-,15-,16+,18?/m0/s1 INCHIAUX=GSYQNAMOFFWAPF-LPCKZPPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120126 SCANS=17691 51.75819 1957.0 60.771259 2037.0 65.938797 1850.0 68.746338 1970.0 81.634163 2093.0 82.790733 2029.0 103.71299 2164.0 117.034531 15059.0 136.249313 2456.0 147.045212 26925.0 153.498398 2439.0 228.891953 3991.0 289.88678 2319.0 366.845551 2548.0 546.084106 2310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120127 PEPMASS=356.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(OCc2ccccc2)OC(CO)C(O)C1O INCHI=InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18) INCHIAUX=SKOZFDIGKDPQBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120127 SCANS=17692 55.018551 4911.0 58.02948 14241.0 59.013378 21137.0 67.33213 2061.0 71.013573 12743.0 82.030022 3045.0 83.013908 21242.0 85.029266 2305.0 86.024551 8839.0 87.718803 2135.0 94.029991 3284.0 100.040558 180541.0 101.02449 4835.0 103.920227 5309.0 112.040573 147190.0 117.661728 2562.0 118.669739 2358.0 124.040337 4591.0 126.057182 2432.0 128.035355 54769.0 135.453629 2392.0 136.222275 2490.0 142.050964 9915.0 154.050522 10091.0 201.112595 2319.0 202.072372 130854.0 217.776001 2461.0 310.129822 355978.0 356.136047 3936.0 514.738159 2770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120128 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(OCc2ccccc2)OC(CO)C(O)C1O INCHI=InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18) INCHIAUX=SKOZFDIGKDPQBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120128 SCANS=17693 53.03907 5660.0 55.018509 13473.0 56.049961 55330.0 57.034 4712.0 60.04488 98604.0 61.028858 42522.0 62.893089 2991.0 65.039062 22680.0 68.049896 41045.0 69.033897 148598.0 69.038002 6497.0 70.029427 4527.0 70.065437 64984.0 71.013153 3514.0 71.049538 45792.0 72.044731 40888.0 73.028763 4303.0 80.049759 75986.0 80.054604 4454.0 81.03376 163807.0 82.029198 12814.0 82.06543 38187.0 83.012962 25148.0 83.049347 38291.0 84.044647 782882.0 85.028618 8060.0 86.060387 12592.0 91.054398 1027581.0 95.397057 3531.0 96.044502 856500.0 97.021309 7079.0 97.028503 219083.0 97.052094 6015.0 98.023987 21652.0 98.060097 418860.0 99.044128 74773.0 100.039543 16551.0 101.023376 24434.0 108.044373 41032.0 109.028427 230865.0 110.059967 24754.0 114.05481 49962.0 116.070793 7133.0 124.039436 20621.0 126.054962 1066180.0 127.038986 94597.0 138.054993 3776343.0 138.517685 3379.0 144.065521 885469.0 157.064575 4126.0 168.065445 856368.0 174.091599 5247.0 177.790131 3519.0 185.384018 3558.0 186.06131 13101.0 186.075974 891142.0 204.086533 1134554.0 209.488876 4425.0 216.102646 13188.0 238.461334 3585.0 294.132538 17170.0 312.141663 5941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120129 PEPMASS=334.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(OCc2ccccc2)OC(CO)C(O)C1O INCHI=InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18) INCHIAUX=SKOZFDIGKDPQBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120129 SCANS=17694 50.803371 2283.0 54.10194 2257.0 58.612301 2487.0 60.2332 2335.0 61.678188 2234.0 69.987106 2561.0 92.373894 3084.0 102.09082 4676.0 104.282494 3356.0 106.016769 2709.0 118.651321 3179.0 130.00238 2650.0 202.106583 3870.0 206.381836 2753.0 226.068848 3626.0 307.904266 2464.0 332.564697 2491.0 334.125732 3102305.0 352.13623 4376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120130 PEPMASS=310.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(OCc2ccccc2)OC(CO)C(O)C1O INCHI=InChI=1S/C15H21NO6/c1-9(18)16-12-14(20)13(19)11(7-17)22-15(12)21-8-10-5-3-2-4-6-10/h2-6,11-15,17,19-20H,7-8H2,1H3,(H,16,18) INCHIAUX=SKOZFDIGKDPQBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120130 SCANS=17695 55.0186 26157.0 57.034039 6190.0 58.00573 4635.0 58.029461 57350.0 59.013458 90828.0 68.9981 2872.0 69.034714 2870.0 70.029694 10521.0 71.01371 52711.0 72.008881 20413.0 72.992867 4443.0 73.029404 3709.0 73.963966 3207.0 80.050667 6345.0 82.029793 37976.0 82.411491 2447.0 83.013786 70629.0 84.00898 3831.0 84.045486 28235.0 85.029381 22678.0 86.02475 58189.0 89.024628 19279.0 94.029793 32027.0 95.013763 11263.0 95.826851 2464.0 96.045807 4345.0 97.029251 3111.0 98.024727 12082.0 98.061249 3102.0 99.008972 11984.0 99.033173 3167.0 100.040512 834036.0 101.024521 21222.0 108.046013 4678.0 110.024803 10691.0 112.04052 672717.0 113.024597 15573.0 114.056099 26147.0 124.040253 25828.0 125.023811 4510.0 126.056267 4878.0 128.035416 214752.0 136.040268 11614.0 136.231674 2797.0 140.0354 6432.0 142.050842 48598.0 143.92923 2826.0 154.051025 24711.0 184.061844 4685.0 202.072281 599304.0 310.129883 245949.0 475.978607 2760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120131 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ginkgolide B CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-SRJUFZACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120131 SCANS=17696 50.795212 2916.0 55.018471 18063.0 57.034191 50775.0 57.272751 2603.0 64.369766 2760.0 67.018753 5045.0 69.034264 165421.0 71.01358 21305.0 71.049896 25270.0 72.002136 3061.0 72.992867 381590.0 73.029221 37789.0 81.03447 5940.0 85.029388 107400.0 87.008537 5664.0 87.045128 4880.0 95.050613 2760.0 97.029556 217586.0 99.045158 6930.0 108.021538 3223.0 109.029427 14731.0 113.02462 796060.0 121.029739 18886.0 121.066132 13154.0 125.02462 808374.0 137.02533 3831.0 137.060852 14125.0 141.019379 93845.0 143.035294 18188.0 146.038071 5275.0 147.045364 6379.0 149.060989 11936.0 149.097885 3830.0 151.113037 14230.0 163.113007 5023.0 165.055908 15795.0 173.062759 3674.0 174.032532 17049.0 175.040207 36994.0 177.092285 13223.0 177.128693 13058.0 179.107773 35974.0 181.124069 13836.0 184.05484 3579.0 184.728088 2806.0 185.060181 5852.0 189.057419 3435.0 191.107895 3670.0 193.123108 6233.0 203.10788 6905.0 204.116119 17743.0 205.124512 4869.0 205.160629 3676.0 207.103271 15355.0 208.388062 13216.0 209.045837 6757.0 215.14418 29164.0 217.122864 3766.0 219.141022 4028.0 225.114395 3544.0 230.057327 3886.0 231.102707 14814.0 231.139862 11985.0 232.111801 23306.0 233.119675 6901.0 233.154694 6891.0 235.132965 4607.0 243.138489 26292.0 247.134094 18128.0 249.113907 6262.0 259.134491 13660.0 261.149506 25868.0 263.130554 7262.0 275.128754 5558.0 277.144745 4473.0 287.128326 20857.0 305.14032 24028.0 307.119537 23097.0 323.148102 3838.0 339.146149 4531.0 349.129181 59884.0 367.140472 1455021.0 395.135284 88781.0 405.11731 3122.0 423.130829 109137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120132 PEPMASS=847.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ginkgolide B CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-SRJUFZACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120132 SCANS=17697 67.018646 10087.0 67.613747 4511.0 68.997871 5111.0 69.034348 489321.0 69.648148 4493.0 71.013702 52249.0 71.050056 83457.0 72.99295 1077282.0 73.02932 150920.0 81.034431 22030.0 83.050247 5805.0 85.029419 290512.0 87.008919 19645.0 87.045036 23621.0 93.03437 7038.0 95.05014 10613.0 97.029556 652867.0 99.045319 45362.0 103.00354 5748.0 104.292671 5951.0 108.021942 5192.0 109.029457 64054.0 111.044991 6645.0 113.024567 3084356.0 114.028526 6124.0 119.050781 6935.0 121.029633 59444.0 121.065681 35332.0 125.024513 3071266.0 126.116524 4943.0 130.042877 4920.0 136.222549 4703.0 137.024521 5654.0 137.061096 43825.0 137.096756 4972.0 139.002899 8371.0 139.039703 5683.0 141.01947 307284.0 143.035095 86566.0 145.030075 6246.0 146.037415 27106.0 147.045319 26354.0 149.025314 6809.0 149.060684 68564.0 149.097443 29398.0 151.112625 46424.0 153.020035 10135.0 154.027756 6125.0 157.065582 9818.0 158.073334 9354.0 163.113068 8913.0 165.055679 62921.0 165.12822 21699.0 174.032623 92625.0 175.040253 109873.0 177.092453 32720.0 177.128693 25159.0 179.107971 139135.0 181.12355 50466.0 185.060699 22696.0 186.068817 21203.0 189.056305 5118.0 191.108047 18994.0 193.123734 32951.0 201.056046 7169.0 202.064972 5934.0 203.071838 8996.0 203.108185 36487.0 204.115326 79719.0 205.123734 31357.0 207.102539 40347.0 208.065659 24741.0 208.085434 6209.0 209.045792 12428.0 209.119141 21306.0 215.144226 129112.0 217.124512 9999.0 217.160187 9967.0 221.1185 10619.0 225.112701 9925.0 230.058655 21020.0 231.103165 55309.0 231.137985 38544.0 232.11058 128228.0 233.1194 21576.0 233.155167 60288.0 235.13446 26266.0 243.139221 121625.0 245.118561 23852.0 247.133484 63636.0 249.113495 50546.0 259.134399 58957.0 261.149445 89156.0 263.129669 49257.0 269.119202 20810.0 275.128723 45257.0 277.144928 45215.0 281.10434 23880.0 287.12912 99164.0 291.12262 7757.0 305.140442 44023.0 307.118927 48182.0 323.14975 5904.0 331.122223 7450.0 349.129578 89939.0 358.888947 5090.0 367.14032 5105271.0 368.143005 19981.0 395.135162 745652.0 405.11853 20725.0 423.13031 3118049.0 424.134338 8137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120133 PEPMASS=447.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ginkgolide B CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-SRJUFZACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120133 SCANS=17698 60.751789 2831.0 61.085178 3101.0 66.682823 3221.0 68.521393 3155.0 69.652184 3046.0 98.231827 3288.0 103.783524 3182.0 116.119583 3176.0 147.310837 3590.0 158.982758 3183.0 210.099319 5724.0 447.125519 8935028.0 465.134064 5666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120134 PEPMASS=425.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ginkgolide B CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7?,8-,9-,10+,11+,15+,17+,18+,19-,20-/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-SRJUFZACSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120134 SCANS=17699 55.01833 21624.0 55.054699 25027.0 57.034012 35336.0 57.070358 166798.0 59.04961 79262.0 65.039062 7629.0 66.261574 3658.0 67.018143 4924.0 67.05468 53156.0 67.915314 3645.0 68.997467 19190.0 69.03389 66089.0 69.070267 100584.0 71.012993 29940.0 71.049339 6599.0 71.085854 50790.0 71.11824 4088.0 73.028648 23962.0 77.038986 5956.0 79.054443 71925.0 81.033737 15784.0 81.07019 55805.0 83.013008 218168.0 83.049423 27858.0 83.085716 79633.0 85.028343 27875.0 87.007507 3705.0 87.080307 8630.0 91.054337 135803.0 92.376938 5129.0 92.447159 3895.0 93.033409 19767.0 93.07 77967.0 95.012367 5204.0 95.04892 28520.0 95.0793 7133.0 95.085587 157839.0 97.028542 74385.0 97.064781 31702.0 99.04435 5606.0 101.023018 16781.0 103.054001 50878.0 105.03331 15781.0 105.069878 143981.0 107.04911 45866.0 107.085449 47878.0 109.028198 18570.0 109.064667 51585.0 110.072487 15631.0 111.043892 8386.0 111.080353 60729.0 113.023079 24403.0 113.09597 81050.0 115.038857 18325.0 115.054008 73451.0 116.062271 6585.0 117.069778 127869.0 118.653168 5111.0 119.048927 58491.0 119.085472 96597.0 121.028221 27645.0 121.064888 48728.0 121.101097 20754.0 123.044197 36281.0 123.080078 23048.0 125.023376 25847.0 127.038788 28687.0 128.06192 88614.0 129.069778 155625.0 130.077728 36342.0 131.049011 48702.0 131.074768 5769.0 131.085449 116823.0 132.057007 4537.0 132.093246 5501.0 133.028549 22299.0 133.064819 88552.0 133.101089 43098.0 135.044159 75345.0 135.080231 25088.0 135.11673 4008.0 137.023117 21016.0 137.059586 29246.0 139.039124 18951.0 141.069656 87625.0 142.077667 137511.0 143.03598 4887.0 143.048813 35021.0 143.085526 171735.0 144.057297 9356.0 144.093048 25356.0 145.028503 45133.0 145.064697 233466.0 145.10112 229424.0 146.071182 5425.0 146.108704 4834.0 147.044113 83704.0 147.080063 76940.0 147.117035 29411.0 149.023209 34955.0 149.059601 88998.0 149.096054 7937.0 151.038589 21189.0 151.0746 7942.0 152.061935 8609.0 153.017685 6116.0 153.055832 7010.0 153.069534 54696.0 154.077606 43343.0 155.048874 19129.0 155.085495 166979.0 155.188019 4240.0 156.093185 84745.0 157.064804 86750.0 157.101089 262550.0 158.072525 30093.0 159.044067 78409.0 159.080292 124144.0 159.116501 74863.0 160.087189 8566.0 161.02388 29828.0 161.059586 111161.0 161.095734 50773.0 163.03894 104136.0 163.075104 31015.0 163.111465 18890.0 165.01796 24255.0 165.054352 35438.0 165.069824 68816.0 166.077545 32101.0 167.033981 4641.0 167.085449 112435.0 168.092834 21379.0 169.065155 47348.0 169.100967 148693.0 170.073318 33500.0 170.108673 26126.0 171.043823 56239.0 171.080292 171206.0 171.116394 69721.0 172.08815 33590.0 173.02298 22567.0 173.059708 133062.0 173.095993 191501.0 173.132172 17458.0 174.06749 9724.0 175.038834 108428.0 175.075058 73421.0 175.111481 59272.0 175.579666 4148.0 177.018463 35470.0 177.054382 140316.0 177.090668 29584.0 178.076645 8401.0 179.034073 44261.0 179.070175 9363.0 179.085327 73026.0 180.092926 49193.0 181.064682 31377.0 181.101212 70114.0 182.072357 40393.0 182.109131 47550.0 183.043884 18172.0 183.080276 168793.0 183.116837 22015.0 184.087601 34528.0 185.059662 111936.0 185.095901 287130.0 185.131638 29109.0 186.066147 17094.0 186.103729 36302.0 187.03923 44860.0 187.057526 6952.0 187.074783 91909.0 187.11142 107795.0 187.147552 6976.0 188.082352 5672.0 189.018295 52138.0 189.054337 123737.0 189.09024 58859.0 189.12767 7147.0 190.078262 5684.0 191.033798 291020.0 191.06665 33705.0 191.085922 12191.0 191.10614 27293.0 192.093262 62076.0 193.013062 8291.0 193.048386 29835.0 193.100983 20998.0 194.108353 24078.0 195.028503 8540.0 195.080566 88685.0 195.116409 90677.0 196.087814 35788.0 197.042572 4705.0 197.061722 30052.0 197.095963 120241.0 197.131653 58685.0 198.066742 23376.0 198.103333 24963.0 199.039322 89021.0 199.075104 159807.0 199.110367 73571.0 199.145706 4153.0 200.046906 6847.0 200.082993 15004.0 200.119888 4940.0 201.01857 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223.11145 115526.0 224.08252 21252.0 224.119553 6878.0 225.090714 101631.0 225.12677 96037.0 226.062561 6545.0 226.099121 33814.0 227.033447 56178.0 227.070343 61435.0 227.106659 69255.0 227.142685 16580.0 228.077179 14971.0 229.048889 71798.0 229.085709 177338.0 229.122421 16313.0 231.029968 6846.0 231.065292 27090.0 231.101273 153717.0 231.138 23123.0 233.044418 18193.0 233.076843 8819.0 233.117828 6702.0 233.153061 7446.0 235.056549 5723.0 235.113358 45490.0 236.082382 16997.0 237.090393 25160.0 237.126938 15539.0 238.098007 30764.0 239.070007 42217.0 239.106293 23641.0 240.078354 5858.0 241.049637 8297.0 241.085449 145962.0 241.121597 97422.0 242.057693 15969.0 243.067749 32124.0 243.101883 70049.0 243.136459 55168.0 244.108643 5523.0 245.044357 63358.0 245.080383 141596.0 245.114624 11750.0 247.059357 50447.0 247.09581 61051.0 249.038879 4875.0 249.111755 15178.0 251.070236 25960.0 251.106201 112288.0 252.114853 7413.0 253.086349 34309.0 253.121964 106493.0 254.057755 5839.0 254.093948 19763.0 255.028946 18487.0 255.065262 17028.0 255.101562 38951.0 255.137604 23922.0 256.073914 6779.0 257.047455 7959.0 257.080505 163460.0 257.114349 19463.0 259.062164 15532.0 259.096008 125594.0 259.131989 46587.0 261.080353 8273.0 261.111816 64632.0 261.147461 35747.0 263.054077 15998.0 263.10495 18563.0 264.077362 6686.0 265.1073 19329.0 266.093781 8742.0 267.102173 7536.0 269.050323 5394.0 269.080322 46625.0 269.116699 108072.0 271.096375 51882.0 271.132355 86324.0 273.039215 54961.0 273.07373 11616.0 273.111084 9310.0 275.056061 20229.0 275.090698 256136.0 277.075012 6330.0 277.10672 51457.0 277.140137 6608.0 279.10141 68520.0 281.118042 67941.0 283.096313 18318.0 283.131897 20888.0 285.075653 34053.0 285.108185 6758.0 287.05658 7353.0 287.090698 39684.0 287.12735 75279.0 289.070953 9207.0 289.106506 93400.0 289.143066 51024.0 291.049988 8602.0 293.101288 8856.0 297.076355 9233.0 297.111328 122927.0 298.118134 5518.0 299.09201 6404.0 299.127838 122700.0 301.03363 8925.0 301.068695 16282.0 301.106323 17937.0 301.143188 30292.0 303.085052 35787.0 303.122498 26400.0 305.061829 9060.0 305.101746 281113.0 305.13736 25808.0 307.095947 32415.0 309.110474 20805.0 315.085388 20671.0 315.12207 192940.0 317.137421 60697.0 319.04483 50284.0 319.116364 14996.0 321.0961 173060.0 321.138428 6063.0 325.106781 96795.0 327.121887 96611.0 333.061218 5004.0 333.133087 95266.0 335.147949 6378.0 337.054932 80853.0 343.116974 278211.0 345.133545 79692.0 347.070648 5074.0 347.114471 28963.0 351.144104 54362.0 353.102325 42884.0 355.065521 18114.0 361.127441 724784.0 363.1427 40808.0 371.111572 136474.0 379.080261 6345.0 379.138062 635933.0 389.122284 327093.0 407.132996 268866.0 425.143341 1227716.0 443.154114 449922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120135 PEPMASS=490.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-5-8-17(9-6-14)30-22-21(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)16-7-10-19(32-3)20(11-16)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=YONVAMYEXVEOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120135 SCANS=17700 51.39933 3246.0 54.885479 2921.0 66.607368 3646.0 69.033813 27347.0 73.945999 3296.0 74.823891 4033.0 82.391289 3393.0 92.371391 4829.0 92.377769 3216.0 104.273033 3279.0 120.044197 24683.0 122.036171 3970.0 131.048843 22387.0 135.03067 5407.0 146.024048 3335.0 148.039124 93705.0 149.04686 151811.0 154.025818 36561.0 159.802567 3211.0 163.062393 7689.0 163.075073 38310.0 163.525848 3614.0 164.070358 4115183.0 165.054382 39593.0 167.001465 4682.0 182.079865 6363.0 187.031189 3762.0 199.06546 3630.0 205.097488 17246.0 215.026535 3438.0 216.06517 5037.0 217.073273 16817.0 228.900986 3738.0 231.182648 4594.0 232.09639 4266241.0 233.017441 4614.0 257.68869 3570.0 259.063873 60615.0 273.122437 7389.0 472.141418 5071.0 490.153046 347510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120136 PEPMASS=512.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-5-8-17(9-6-14)30-22-21(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)16-7-10-19(32-3)20(11-16)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=YONVAMYEXVEOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120136 SCANS=17701 67.025093 3424.0 69.03376 18089.0 71.236923 3053.0 77.775589 3160.0 104.284233 4862.0 109.06472 3888.0 118.651917 3109.0 120.044197 14410.0 122.035812 6197.0 148.039062 61224.0 149.047058 86422.0 154.025635 22029.0 157.969437 4179.0 163.075272 28822.0 164.070312 2459512.0 166.246902 3323.0 171.026535 4237.0 205.098282 8093.0 217.072769 4077.0 232.096344 1204836.0 235.276733 4095.0 266.967499 3688.0 279.030304 85824.0 280.0383 23845.0 281.046082 183791.0 328.998169 3549.0 348.453308 3640.0 361.309937 4017.0 512.135315 3115424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120137 PEPMASS=488.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylp henyl)hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3-c3ccc(C)cc3)c(C)o2)cc1OC INCHI=InChI=1S/C25H23N5O4S/c1-14-5-8-17(9-6-14)30-22-21(23(31)27-13-26-22)29-25(30)35-12-18-15(2)34-24(28-18)16-7-10-19(32-3)20(11-16)33-4/h5-11,13H,12H2,1-4H3,(H,26,27,31) INCHIAUX=YONVAMYEXVEOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120137 SCANS=17702 57.97517 193420.0 65.014198 13626.0 65.998131 4482.0 68.632607 2569.0 73.956963 5926.0 82.403381 3173.0 84.391373 2459.0 92.025223 4706.0 92.38372 4911.0 111.314217 2975.0 155.061569 143702.0 156.057007 43417.0 187.034119 14744.0 197.059616 150801.0 198.067596 37183.0 209.828934 6043.0 209.848801 2693.0 214.04509 2974.0 223.062698 6173.0 225.078247 117239.0 228.024094 56446.0 255.03476 539607.0 256.042633 1671709.0 257.050323 174362.0 295.955139 3058.0 401.701843 2953.0 417.141632 3721.0 445.133698 3791.0 488.139557 105674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120138 PEPMASS=405.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O4/c1-15-9-11-17(12-10-15)26-23(25-19-8-6-5-7-18(19)24(26)27)16-13-20(28-2)22(30-4)21(14-16)29-3/h5-14,23,25H,1-4H3 INCHIAUX=OHXCBORNDQQAJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120138 SCANS=17703 50.015709 3254.0 51.0233 30197.0 53.039051 17456.0 55.018318 5426.0 61.69648 3162.0 65.03904 4070.0 70.342918 2783.0 78.034073 63899.0 78.046547 16778.0 79.792313 2780.0 83.87989 2628.0 90.026001 2805.0 91.054443 4726.0 92.049469 18641.0 93.033417 7298.0 95.049232 4365.0 102.033836 15961.0 104.049294 28666.0 105.033234 27406.0 106.028587 3914.0 106.040756 3335.0 107.048782 5064.0 113.873367 3435.0 118.065147 4919.0 120.044159 84339.0 123.043861 5336.0 130.028732 959571.0 130.039352 62915.0 132.044296 416123.0 132.056091 5400.0 135.043747 15870.0 148.039719 3827.0 150.054871 69383.0 152.046738 20102.0 154.065125 6237.0 157.976166 3551.0 163.038757 5175.0 166.064926 6202.0 167.070908 53699.0 168.081604 5467.0 170.059769 12050.0 178.049393 26698.0 178.064575 3453.0 179.073181 12844.0 180.080582 135536.0 181.048584 3441.0 181.065186 6262.0 181.088486 63458.0 182.059235 12390.0 183.066559 10451.0 184.037048 6272.0 184.075623 33129.0 194.059464 18538.0 195.066925 16709.0 196.075333 49221.0 197.742661 3085.0 198.054886 19274.0 198.090393 20644.0 203.562225 2973.0 206.059616 12460.0 207.067352 19525.0 208.075272 86607.0 209.061447 5043.0 209.08287 70887.0 210.055099 13556.0 210.091415 19552.0 211.06311 16270.0 212.070023 79972.0 215.43718 3428.0 220.075104 7450.0 221.28331 2987.0 222.054886 41028.0 223.063171 5467.0 224.070221 151362.0 225.077881 6679.0 226.047302 3282.0 226.085815 100689.0 229.072968 5479.0 234.478241 3236.0 236.070084 129716.0 237.07782 62234.0 238.04863 17145.0 238.085953 19803.0 239.057312 19941.0 239.093872 6005.0 240.065063 221460.0 241.073013 4450.0 250.050598 12869.0 251.056351 3299.0 252.065063 205906.0 253.071228 3758.0 254.080627 228086.0 255.088593 31444.0 264.064972 74283.0 265.073425 59007.0 266.04538 6912.0 266.078461 6091.0 267.088196 7084.0 268.060028 217249.0 269.06842 3393.0 270.111572 5715.0 282.075287 77292.0 283.083588 38282.0 286.145203 4473.0 291.261322 3390.0 298.106812 2207119.0 325.132721 6258.0 353.127502 6879.0 357.12265 6919.0 371.136444 4236.0 387.168884 16264.0 405.179535 442371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120139 PEPMASS=427.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O4/c1-15-9-11-17(12-10-15)26-23(25-19-8-6-5-7-18(19)24(26)27)16-13-20(28-2)22(30-4)21(14-16)29-3/h5-14,23,25H,1-4H3 INCHIAUX=OHXCBORNDQQAJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120139 SCANS=17704 53.351768 2424.0 118.655617 2681.0 164.883713 2381.0 208.745285 4163.0 208.765442 5295.0 303.202087 4872.0 326.388214 2634.0 385.54187 2877.0 427.16217 1172125.0 445.173645 4155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120140 PEPMASS=449.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin-4-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O4/c1-15-9-11-17(12-10-15)26-23(25-19-8-6-5-7-18(19)24(26)27)16-13-20(28-2)22(30-4)21(14-16)29-3/h5-14,23,25H,1-4H3 INCHIAUX=OHXCBORNDQQAJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120140 SCANS=17705 51.249451 2121.0 56.12682 2518.0 58.035 2555.0 60.54525 2918.0 61.547161 2414.0 68.483704 2142.0 73.591049 2504.0 86.942436 2788.0 90.338509 2438.0 106.065712 2734.0 111.401337 2204.0 129.956528 2724.0 163.027496 8069.0 178.052261 2438.0 224.035141 4972.0 242.491943 2527.0 267.053436 33151.0 282.075989 22121.0 297.100708 10143.0 392.958405 2557.0 403.166656 51488.0 449.141815 5784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120141 PEPMASS=439.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-1,2,3-trihydroquinazolin-4-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O4/c1-15-9-11-17(12-10-15)26-23(25-19-8-6-5-7-18(19)24(26)27)16-13-20(28-2)22(30-4)21(14-16)29-3/h5-14,23,25H,1-4H3 INCHIAUX=OHXCBORNDQQAJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120141 SCANS=17706 61.078098 2308.0 62.53616 2226.0 68.99527 2732.0 78.902962 2437.0 95.223419 2604.0 118.662842 4336.0 119.480301 2518.0 179.308029 2913.0 279.473907 2261.0 354.979462 9274.0 366.049835 3092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120142 PEPMASS=338.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-[2-(4-chloropyrazolyl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NCCn2cc(Cl)cn2)cc1OCC INCHI=InChI=1S/C16H20ClN3O3/c1-3-22-14-6-5-12(9-15(14)23-4-2)16(21)18-7-8-20-11-13(17)10-19-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,21) INCHIAUX=ARACFQIIJDHDAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120142 SCANS=17707 58.93623 2458.0 68.99752 11974.0 71.0131 33000.0 71.940102 2861.0 76.282066 2749.0 81.033623 33419.0 92.41806 3165.0 104.331268 2614.0 107.012611 4222.0 109.028648 23861.0 118.706802 3435.0 127.038727 25450.0 137.023376 1415516.0 137.033768 73172.0 150.862808 3303.0 152.070892 3081.0 165.054596 1331677.0 179.057526 18141.0 180.065033 19244.0 192.065353 10424.0 193.085892 1744864.0 208.096344 43692.0 236.127869 105740.0 265.724701 2840.0 338.127136 45405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120143 PEPMASS=360.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-[2-(4-chloropyrazolyl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NCCn2cc(Cl)cn2)cc1OCC INCHI=InChI=1S/C16H20ClN3O3/c1-3-22-14-6-5-12(9-15(14)23-4-2)16(21)18-7-8-20-11-13(17)10-19-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,21) INCHIAUX=ARACFQIIJDHDAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120143 SCANS=17708 67.098457 2156.0 77.43499 2232.0 107.025803 2360.0 116.643181 2332.0 165.730072 2182.0 174.907135 2314.0 182.487061 2450.0 234.099579 2437.0 327.702667 2564.0 337.811829 2438.0 360.108063 805205.0 378.122253 2397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120144 PEPMASS=382.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-[2-(4-chloropyrazolyl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NCCn2cc(Cl)cn2)cc1OCC INCHI=InChI=1S/C16H20ClN3O3/c1-3-22-14-6-5-12(9-15(14)23-4-2)16(21)18-7-8-20-11-13(17)10-19-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,21) INCHIAUX=ARACFQIIJDHDAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120144 SCANS=17709 73.984802 3301.0 74.678596 2095.0 77.364807 2194.0 92.419647 3004.0 100.99128 195469.0 104.330353 2894.0 124.595917 2581.0 136.27095 2421.0 209.985001 9327.0 224.215652 2297.0 336.112488 53178.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120145 PEPMASS=372.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-[2-(4-chloropyrazolyl)ethyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NCCn2cc(Cl)cn2)cc1OCC INCHI=InChI=1S/C16H20ClN3O3/c1-3-22-14-6-5-12(9-15(14)23-4-2)16(21)18-7-8-20-11-13(17)10-19-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,18,21) INCHIAUX=ARACFQIIJDHDAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120145 SCANS=17710 70.438431 2247.0 73.986717 3593.0 150.000168 2071.0 158.04277 2551.0 209.590881 3133.0 209.609909 4321.0 235.928635 4792.0 275.120331 2418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120146 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(4-ethylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2CC)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-5-7-12(8-6-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=JYCNLFBNRVJTDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120146 SCANS=17711 58.99551 14007.0 71.060593 3225.0 75.095467 2881.0 79.054398 14350.0 91.054008 5565.0 106.065002 100178.0 107.069489 3010.0 110.03434 4476.0 119.072701 6887.0 124.050591 11914.0 125.017021 5087.0 126.001328 5944.0 126.011703 7489.0 130.064941 48313.0 132.080856 17923.0 133.051788 22375.0 134.060013 48753.0 134.096481 73961.0 137.045731 321241.0 140.027344 11385.0 143.027451 4303.0 145.088852 31559.0 148.05014 4982.0 149.045639 41537.0 150.053787 13731.0 150.99617 6088.0 151.06134 65492.0 152.027496 28514.0 153.02298 11420.0 154.006973 43850.0 160.075623 32268.0 161.045624 14603.0 163.061462 7401.0 164.069321 4996.0 165.07663 16966.0 167.002045 18051.0 168.022675 95682.0 169.004379 5211.0 169.017944 10697.0 170.037918 4305.0 172.016739 5881.0 175.061249 159258.0 176.069046 41563.0 177.023178 3371.0 177.076889 16874.0 178.007599 4265.0 181.017731 1633890.0 182.038132 7403.0 194.025497 13972.0 195.033386 711138.0 197.0495 4572.0 209.012466 96944.0 209.048965 1644309.0 210.834946 4091.0 227.058563 14985.0 236.060165 11926.0 237.043732 3254927.0 250.075226 29161.0 340.120422 12804.0 358.132446 63011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120147 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(4-ethylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2CC)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-5-7-12(8-6-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=JYCNLFBNRVJTDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120147 SCANS=17712 53.105709 2655.0 53.588051 2544.0 57.97242 2499.0 57.975052 22032.0 64.019073 2667.0 65.014091 23486.0 65.998199 11242.0 73.955917 2583.0 75.063858 3055.0 92.025398 26964.0 93.045708 85398.0 104.288803 3158.0 120.05571 3387.0 121.075974 3101.0 123.997543 3894.0 129.765472 2427.0 134.023193 10243.0 134.594391 2680.0 135.03125 487822.0 136.891678 2576.0 137.00499 5693.0 145.076874 6403.0 151.99205 3835.0 152.028702 15350.0 157.053085 4187.0 158.06105 48520.0 161.047394 13153.0 163.062576 627268.0 164.054459 10362.0 165.995193 21633.0 166.044418 16375.0 167.003326 51783.0 173.046768 4256.0 179.003357 563135.0 179.057175 12842.0 192.048889 116805.0 192.068146 5998.0 193.019119 13840.0 194.026794 945909.0 195.034561 360988.0 195.064377 4416.0 207.033981 22491.0 208.369675 11966.0 209.050232 95492.0 211.100296 3131.0 235.029434 78652.0 254.104401 42967.0 282.135773 52742.0 298.115356 3139.0 313.112549 3781.0 343.504456 2755.0 356.118683 569499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120148 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(4-ethylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2CC)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-5-7-12(8-6-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=JYCNLFBNRVJTDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120148 SCANS=17713 51.86018 2587.0 54.422642 2356.0 58.506321 2436.0 61.32272 2722.0 80.075531 2640.0 89.906158 2730.0 147.787704 3223.0 187.059082 11354.0 216.04808 4599.0 217.015045 4909.0 218.022888 101165.0 227.053207 4569.0 259.024872 25840.0 293.02124 3020.0 380.114624 3266254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120149 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(4-ethylphenyl)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2CC)cc1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-5-7-12(8-6-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=JYCNLFBNRVJTDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120149 SCANS=17714 57.187809 3126.0 92.383591 4100.0 93.045982 3840.0 104.291443 4411.0 111.949387 3394.0 135.031342 32694.0 154.452972 2768.0 158.062424 4323.0 163.062973 48562.0 167.002533 3745.0 178.33284 3192.0 179.00351 40830.0 194.026489 75931.0 195.034485 23883.0 208.152756 15701.0 209.050827 3451.0 226.382416 2992.0 356.118866 129210.0 360.391968 3143.0 438.03714 3251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120150 PEPMASS=290.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-11-yl)propanisothioc yanate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(CCCN=C=S)C1 INCHI=InChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2 INCHIAUX=UQILZNTYUBFCSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120150 SCANS=17715 56.050228 6142.0 57.045212 16579.0 63.92308 3407.0 67.041992 146368.0 68.049667 14028.0 69.045128 7655.0 70.065277 28907.0 71.990494 76306.0 71.994278 4602.0 74.006119 248656.0 75.026703 16017.0 79.054497 20151.0 80.049637 27592.0 82.065247 30923.0 88.021881 8265.0 88.043449 3579.0 91.054138 8579.0 92.362556 4316.0 94.065231 17524.0 96.044312 42237.0 96.080658 3552.0 100.0215 153360.0 103.05397 4405.0 104.049423 9308.0 104.271713 3704.0 105.057007 12522.0 105.069939 8577.0 106.065079 44057.0 108.04435 26124.0 108.599388 4164.0 109.052078 56216.0 110.060181 7727.0 112.021362 144513.0 115.053886 6795.0 117.057114 30985.0 117.070343 4056.0 118.065071 28217.0 118.64061 4342.0 120.080841 24558.0 122.060127 29578.0 126.054764 26044.0 128.061768 4810.0 129.069504 49456.0 130.064682 28945.0 131.072922 38720.0 131.084518 12346.0 132.04425 355092.0 132.080673 45579.0 133.052124 366847.0 134.05986 140581.0 142.064865 20802.0 143.062988 5506.0 144.080399 49443.0 145.052322 41978.0 145.063904 7092.0 146.059891 543482.0 146.096039 153480.0 147.067734 22087.0 148.0755 2348866.0 154.065231 28311.0 155.073044 15077.0 156.080429 85040.0 157.051804 7498.0 158.05986 378615.0 159.054474 6746.0 159.067841 101089.0 160.0755 3242027.0 161.068008 7969.0 161.083176 217535.0 162.091309 67957.0 170.05986 9241.0 171.068054 8835.0 172.075409 429584.0 173.08432 14111.0 174.091156 2098925.0 175.098572 15848.0 185.071045 19993.0 187.086166 227364.0 187.104523 7976.0 189.102432 49774.0 190.031876 17599.0 191.117584 2472112.0 199.08606 91761.0 200.092148 47562.0 202.032379 15558.0 204.047516 68839.0 206.063034 16015.0 215.104004 4097.0 216.112778 690955.0 228.112488 35461.0 231.058029 18609.0 233.073853 5283118.0 247.088394 4397.0 256.143799 147832.0 273.104248 7378.0 290.13147 5108944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120151 PEPMASS=312.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-11-yl)propanisothioc yanate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(CCCN=C=S)C1 INCHI=InChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2 INCHIAUX=UQILZNTYUBFCSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120151 SCANS=17716 73.7379 3132.0 74.02581 2575.0 84.95961 4606.0 92.367882 3356.0 140.085907 2966.0 157.956757 2956.0 171.242767 3172.0 213.099686 245279.0 228.112717 13421.0 238.094894 82894.0 240.109467 26380.0 256.143433 53092.0 260.930817 5231.0 288.92688 18096.0 295.034058 3413.0 312.113556 5699085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120152 PEPMASS=288.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-11-yl)propanisothioc yanate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(CCCN=C=S)C1 INCHI=InChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2 INCHIAUX=UQILZNTYUBFCSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120152 SCANS=17717 53.680729 2574.0 57.145611 2846.0 57.975269 162103.0 61.983139 2575.0 62.279079 2489.0 64.018967 35549.0 66.034531 22344.0 70.995743 12427.0 81.045532 4579.0 92.384682 3606.0 94.0299 146657.0 96.999168 16573.0 98.007103 1481052.0 105.217659 3220.0 105.246452 2891.0 108.04567 282401.0 110.024467 3511.0 120.045677 479399.0 122.02478 7028.0 122.061577 21990.0 129.531845 2709.0 131.037766 56603.0 132.045609 31135.0 134.061554 57838.0 139.94516 2984.0 144.045593 71797.0 146.061447 1700074.0 148.064545 2919.0 148.076889 14053.0 158.06076 29058.0 160.077026 18365.0 162.092377 10835.0 174.080475 19539.0 187.08815 4793.0 188.035675 3732.0 189.103668 607156.0 211.878082 4483.0 254.129913 14352.0 259.89447 5985.0 288.118164 2513408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120153 PEPMASS=324.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(6-oxo-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-11-yl)propanisothioc yanate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cccc2n1CC1CC2CN(CCCN=C=S)C1 INCHI=InChI=1S/C15H19N3OS/c19-15-4-1-3-14-13-7-12(9-18(14)15)8-17(10-13)6-2-5-16-11-20/h1,3-4,12-13H,2,5-10H2 INCHIAUX=UQILZNTYUBFCSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120153 SCANS=17718 52.415791 2201.0 53.400551 1888.0 53.8466 1978.0 54.539589 2022.0 71.961693 2207.0 74.258324 2247.0 74.54361 2059.0 82.397148 2664.0 85.751663 2139.0 98.006561 2192.0 104.285583 2922.0 106.56102 2813.0 110.867493 1916.0 118.658852 2626.0 136.246979 2081.0 156.590637 2250.0 255.905151 2712.0 288.117432 3412.0 323.722778 2295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120154 PEPMASS=485.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST092794 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3 INCHIAUX=RMIVRCBSQPCSCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120154 SCANS=17719 53.0392 16654.0 55.018372 17125.0 55.054699 169058.0 57.033989 59158.0 57.0704 129235.0 59.049702 56096.0 60.542919 9623.0 65.039078 41161.0 66.747597 9683.0 67.05468 641490.0 69.033897 190909.0 69.07029 551159.0 71.049477 24325.0 71.085831 16189.0 79.054543 495521.0 81.033913 17388.0 81.070183 1651102.0 83.049438 701925.0 83.080559 14534.0 83.085823 311211.0 85.065086 99715.0 91.054398 450517.0 93.070038 1385792.0 95.049309 204684.0 95.08567 2769162.0 97.064819 203013.0 97.101311 134129.0 103.054161 11278.0 105.069923 1144276.0 107.049507 77593.0 107.085548 2704840.0 109.064796 248790.0 109.101227 1202028.0 111.080467 191465.0 111.116829 40701.0 115.054642 13764.0 117.070038 81358.0 119.085548 2046455.0 121.064789 259322.0 121.101196 2791656.0 123.080406 253023.0 123.116791 602944.0 125.095787 107122.0 129.069839 53447.0 130.076996 14548.0 131.075089 16972.0 131.08551 363113.0 133.064713 23670.0 133.101181 1561513.0 135.080414 836043.0 135.116791 1641979.0 137.096222 187303.0 137.132355 151866.0 139.074921 13211.0 139.111633 127783.0 142.077423 24305.0 143.085358 168796.0 144.093185 15802.0 145.101196 582936.0 146.10939 16186.0 147.080658 119009.0 147.096252 12928.0 147.116776 851393.0 149.0961 2510727.0 149.132278 302172.0 151.111649 143749.0 151.1474 12396.0 153.127136 45402.0 155.085449 68685.0 155.106918 17513.0 156.093262 20224.0 157.101105 399362.0 158.108551 11699.0 159.079956 61057.0 159.11676 570981.0 160.124542 40353.0 161.0961 301801.0 161.132309 654033.0 163.111771 234622.0 163.147629 175080.0 165.127838 40663.0 169.100922 120651.0 170.109222 16538.0 171.116776 388977.0 172.12294 13565.0 173.096481 99716.0 173.132492 949265.0 175.112076 218172.0 175.148056 1097448.0 177.127579 91562.0 177.163712 265552.0 179.142761 45102.0 181.121552 13042.0 182.109314 19655.0 183.116531 119907.0 184.124268 93731.0 185.132538 199916.0 187.112396 76154.0 187.148071 335102.0 189.127243 143094.0 189.163651 1914277.0 191.14328 60691.0 191.179535 137901.0 193.122772 12694.0 193.159195 19492.0 195.117584 12630.0 196.12468 14775.0 197.132477 259430.0 199.148071 677437.0 201.128433 75512.0 201.163742 164704.0 203.142914 65218.0 203.179626 49464.0 205.157501 11932.0 207.173889 61878.0 209.132019 18535.0 211.14827 180571.0 212.157394 9856.0 212.187317 11327.0 213.163528 287142.0 215.142929 431824.0 215.178284 107232.0 217.158463 340285.0 217.195831 42119.0 221.154724 18214.0 223.148773 16037.0 224.156006 13421.0 225.164108 97132.0 227.141251 11318.0 227.179443 178653.0 228.148987 11123.0 229.158051 77498.0 229.195709 106441.0 231.174164 68062.0 233.154663 11025.0 235.169159 209589.0 237.163849 14789.0 239.178925 82333.0 241.194366 114876.0 243.174591 23881.0 243.209946 117861.0 245.189957 77584.0 249.18486 169323.0 253.194565 300140.0 255.210052 22901.0 257.189331 144927.0 257.218903 15535.0 259.168884 51373.0 259.20578 10947.0 265.19574 20706.0 267.210419 117202.0 269.190186 12734.0 269.225525 12028.0 271.205109 320407.0 275.163727 20172.0 275.197571 10401.0 277.180084 84307.0 283.205322 17209.0 285.186401 16490.0 285.2211 51454.0 287.200928 15847.0 289.18042 13262.0 291.19632 23628.0 293.227966 14140.0 299.202179 16549.0 305.210327 35772.0 313.215179 42688.0 331.226715 265908.0 337.092255 10842.0 343.223816 11674.0 389.319824 24485.0 407.333435 95122.0 425.340118 166378.0 449.341522 40438.0 467.35379 138781.0 482.597321 18147.0 485.362213 20171504.0 488.145935 20390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120155 PEPMASS=969.718 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST092794 CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3 INCHIAUX=RMIVRCBSQPCSCQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120155 SCANS=17720 67.050827 6520.0 67.054626 140100.0 69.033951 44479.0 69.070267 106760.0 71.04953 11158.0 73.432564 5223.0 77.039139 6244.0 79.054573 112108.0 79.764572 5122.0 81.070122 355441.0 83.04937 173491.0 83.085876 73068.0 85.06485 23741.0 91.049507 5870.0 91.054413 109532.0 93.07 329069.0 95.049347 62129.0 95.085609 737013.0 97.064743 57885.0 97.10125 40221.0 99.080437 7711.0 105.069893 243603.0 107.048866 10431.0 107.08548 661819.0 109.06472 72271.0 109.101158 344883.0 109.109642 11984.0 111.080254 70254.0 111.116127 7219.0 112.203407 5774.0 117.069588 13441.0 119.085472 576478.0 121.064667 61146.0 121.10112 770699.0 123.080276 86199.0 123.116692 200737.0 125.096001 33777.0 129.07019 9353.0 131.085495 92809.0 133.089691 13398.0 133.101135 440225.0 135.080307 193723.0 135.116714 602201.0 137.09584 42112.0 137.132721 64550.0 139.111542 42090.0 143.085403 49649.0 145.101196 151110.0 147.080353 26950.0 147.116699 254240.0 149.096008 772215.0 149.132248 119899.0 151.111649 38261.0 153.127747 11450.0 155.085464 8145.0 155.107086 11509.0 156.093353 7346.0 157.101166 109424.0 159.0811 8457.0 159.116699 151732.0 160.123749 6753.0 161.096161 100195.0 161.132263 211279.0 163.111923 63842.0 163.147827 87488.0 169.100616 33788.0 171.116455 89912.0 173.095901 25045.0 173.13237 271451.0 173.564514 6098.0 175.111526 75641.0 175.147964 387633.0 177.126816 26314.0 177.163696 115602.0 179.141983 28522.0 183.116699 36226.0 184.125275 9202.0 185.132294 62954.0 187.111237 12884.0 187.147858 115551.0 189.12706 58257.0 189.163589 875052.0 191.143219 20722.0 191.179077 36285.0 193.124207 8228.0 197.132721 64457.0 199.147964 201982.0 201.126892 31891.0 201.163361 52410.0 203.142731 32272.0 203.178345 11270.0 205.15834 7801.0 207.174438 30565.0 211.148056 56550.0 213.163376 75186.0 215.142868 143349.0 215.179688 37280.0 217.158691 163649.0 217.195267 7419.0 221.152206 14407.0 225.162842 21841.0 227.179672 70432.0 229.158051 28317.0 229.195541 33709.0 231.174454 33234.0 233.153809 7688.0 235.169769 83747.0 239.179657 28464.0 241.193649 41716.0 243.174759 9480.0 243.210342 44394.0 245.190063 44438.0 249.184875 54395.0 253.194778 116735.0 255.210632 22035.0 257.189789 39212.0 259.169769 9134.0 259.203674 8453.0 267.210724 38355.0 271.17218 9061.0 271.204895 165268.0 271.23645 10325.0 275.164856 23994.0 277.18045 9694.0 285.220947 21966.0 287.198486 7494.0 289.180634 6620.0 293.226471 9601.0 305.211304 9675.0 313.21579 21918.0 331.226166 179375.0 337.107666 6969.0 389.320862 9811.0 407.33139 68455.0 425.338684 46495.0 467.346741 8528.0 484.349915 7717.0 485.36203 7578511.0 486.365479 13970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120156 PEPMASS=247.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=17695-46-4 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3 INCHIAUX=WKPUJZVCZXWKCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120156 SCANS=17721 53.03907 4335.0 55.01828 30826.0 59.292961 3162.0 68.997437 76532.0 71.04966 27786.0 71.053383 4178.0 77.038933 6446.0 79.054489 200975.0 81.070122 75566.0 89.902138 3648.0 91.054352 58572.0 92.366493 3894.0 93.069946 102260.0 95.049187 7296.0 103.0541 185926.0 104.272713 4508.0 105.069847 1104360.0 107.048981 32398.0 109.064522 6711.0 115.05407 76555.0 121.06469 635100.0 131.048813 42733.0 132.056961 12045.0 133.064606 224012.0 135.04364 6502.0 149.059586 108358.0 176.046631 5671.0 176.431015 3602.0 176.447571 5069.0 177.054459 13341403.0 177.665192 5592.0 247.096008 601163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120157 PEPMASS=236.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(2-methylpropanoylamino)benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1N=C(O)C(C)C INCHI=InChI=1S/C13H17NO3/c1-4-17-13(16)10-7-5-6-8-11(10)14-12(15)9(2)3/h5-9H,4H2,1-3H3,(H,14,15) INCHIAUX=IJLJGYLZERRALS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120157 SCANS=17722 53.00275 11500.0 61.481541 2093.0 65.565353 2059.0 71.049461 50062.0 72.937157 2298.0 73.968498 2119.0 82.422493 3218.0 84.959824 3807.0 85.542542 2187.0 89.350014 2569.0 90.483017 2479.0 92.049538 14554.0 109.524818 2156.0 120.044373 487111.0 138.833878 2471.0 148.038803 5479.0 165.054733 3013.0 166.086075 124121.0 172.075272 4207.0 190.086105 714099.0 213.021851 3662.0 224.531403 3374.0 236.127396 4460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120158 PEPMASS=258.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(2-methylpropanoylamino)benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1N=C(O)C(C)C INCHI=InChI=1S/C13H17NO3/c1-4-17-13(16)10-7-5-6-8-11(10)14-12(15)9(2)3/h5-9H,4H2,1-3H3,(H,14,15) INCHIAUX=IJLJGYLZERRALS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120158 SCANS=17723 51.041809 2158.0 53.774899 2013.0 54.581871 2270.0 56.96524 159012.0 66.759109 2288.0 73.972656 2551.0 80.947929 2571.0 104.675034 2315.0 119.965881 2034.0 130.272858 2357.0 194.013306 2871.0 212.022797 55044.0 230.032837 30677.0 235.03894 28019.0 249.018814 2931.0 253.04953 10983.0 258.05719 6195.0 258.109589 142499.0 324.616821 2420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120159 PEPMASS=340.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C18H17N3O2S/c1-11-6-5-9-14(12(11)2)19-16(22)10-24-18-20-15-8-4-3-7-13(15)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=IKRHZOXFNZXZRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120159 SCANS=17724 53.03912 5695.0 54.69994 2689.0 62.721611 2752.0 68.749977 2977.0 73.938148 2824.0 77.039223 4489.0 87.591881 2719.0 91.054024 9533.0 92.356201 2814.0 104.049301 41362.0 104.265503 4600.0 105.03344 27310.0 105.069649 35817.0 107.072891 17692.0 107.085472 54540.0 117.069923 19743.0 118.064743 4574.0 119.072678 24732.0 119.08535 17633.0 119.094833 2978.0 120.044182 4342.0 120.080544 14812.0 121.065002 3915.0 122.096329 273125.0 132.044327 3123591.0 134.096329 173270.0 145.039246 3670.0 147.055267 23765.0 147.067841 51681.0 150.054855 736688.0 157.944183 3409.0 160.076035 23971.0 162.000412 28989.0 162.091461 16218.0 179.028412 3753.0 191.027084 719102.0 193.043228 6544.0 219.022003 2775472.0 322.098328 4107.0 340.11084 130743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120160 PEPMASS=338.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C18H17N3O2S/c1-11-6-5-9-14(12(11)2)19-16(22)10-24-18-20-15-8-4-3-7-13(15)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=IKRHZOXFNZXZRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120160 SCANS=17725 53.851059 2453.0 57.97514 166631.0 61.97102 2904.0 62.842731 2559.0 73.944557 3613.0 92.367416 3636.0 97.509712 2528.0 104.274689 3564.0 106.959793 2808.0 116.038498 3590.0 117.045357 3459.0 136.19725 2743.0 145.027573 5166.0 145.040817 125286.0 145.077011 568331.0 148.630966 2583.0 150.882584 2867.0 161.035492 47272.0 164.597092 2802.0 171.055817 3370.0 176.005402 30580.0 177.012741 332820.0 189.012924 46470.0 190.020905 3287.0 190.038605 20656.0 191.028351 187556.0 209.657944 3767.0 217.007172 35798.0 217.042267 2541.0 221.108307 26820.0 221.307037 2685.0 246.103699 11053.0 264.114136 1498211.0 338.096832 156142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120161 PEPMASS=362.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1C INCHI=InChI=1S/C18H17N3O2S/c1-11-6-5-9-14(12(11)2)19-16(22)10-24-18-20-15-8-4-3-7-13(15)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=IKRHZOXFNZXZRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120161 SCANS=17726 52.584049 2316.0 76.756752 2353.0 106.837067 2421.0 147.440903 3006.0 183.861771 2642.0 213.008942 9981.0 215.024384 17771.0 216.043701 3319.0 241.003876 102855.0 288.111145 3049.0 362.092804 2309063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120162 PEPMASS=440.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26ClN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-13-19(25)5-4-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=BUQYDIOQGKXORD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120162 SCANS=17727 52.584049 3789.0 54.03429 5386.0 55.042191 24782.0 56.04998 765909.0 57.057919 19300.0 58.065609 201809.0 58.068821 7086.0 58.75061 3365.0 63.73856 3827.0 68.049957 51560.0 68.141853 3686.0 69.045212 39314.0 70.065529 1751390.0 72.044777 32949.0 72.081131 182524.0 73.071167 4378.0 73.962196 3442.0 80.049583 29475.0 81.044937 29752.0 82.052811 312326.0 82.065071 39299.0 83.06057 44390.0 83.07328 4126.0 84.068428 29323.0 84.080803 26729.0 85.076424 46527.0 91.054283 16378.0 95.060669 4821.0 96.068466 89250.0 97.076118 5795987.0 97.323891 4375.0 98.083878 227246.0 99.091751 210384.0 110.083611 4717.0 111.09166 105494.0 112.099274 33873.0 115.054192 15250.0 117.069923 28076.0 119.08577 6167.0 121.064796 4443.0 128.062164 24374.0 129.069839 37959.0 131.085648 45267.0 133.064835 5963.0 141.070267 5069.0 142.041702 4342.0 142.07724 4202.0 143.08522 29998.0 145.064728 248118.0 145.100616 5873.0 147.080566 18664.0 154.04184 25374.0 155.07222 4161.0 155.085327 7500.0 156.080582 5555.0 157.065521 5459.0 158.096222 5065.0 159.080322 83348.0 161.059998 29390.0 167.07338 8676.0 168.057892 5113.0 169.087906 5867.0 170.096237 6769.0 171.080872 7960.0 173.059753 61683.0 173.096558 6105.0 174.091217 9307.0 175.075409 21865.0 182.098434 4285.0 183.080872 16101.0 185.059708 8651.0 185.083313 5634.0 186.091232 119690.0 187.07634 41886.0 188.106323 12821.0 197.059402 8804.0 198.092117 4547.0 199.075607 8232.0 200.071548 17482.0 200.106964 55375.0 212.070786 8365.0 213.078522 4663.0 214.086014 164348.0 216.10199 44435.0 226.085815 53726.0 228.101654 266326.0 240.10199 18205.0 242.118774 4382.0 243.149307 5461.0 255.113327 6841.0 256.120056 46411.0 258.135895 8418.0 265.099121 5995.0 271.143738 2099156.0 440.173004 4176433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120163 PEPMASS=462.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26ClN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-13-19(25)5-4-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=BUQYDIOQGKXORD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120163 SCANS=17728 65.723961 2727.0 67.015793 2629.0 70.530884 2732.0 82.411812 3304.0 90.749611 2780.0 104.304207 4746.0 106.065369 4801.0 128.049759 5294.0 130.065353 19766.0 132.044708 23708.0 146.059509 4293.0 158.060257 5711.0 186.95549 92549.0 187.958771 55895.0 188.953186 92954.0 189.956635 49421.0 203.080734 5381.0 208.541824 12695.0 215.081955 12514.0 231.001022 5223.0 231.994614 5768.0 232.999023 5060.0 243.077637 5486.0 288.088013 20722.0 303.220581 3015.0 328.011261 2943.0 426.372986 3109.0 441.505768 14447.0 442.002777 29414.0 462.001221 121150.0 462.155182 3366710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120164 PEPMASS=438.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(CC(O)=Nc4cc(Cl)ccc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H26ClN3O3/c1-16-3-6-20-18(12-24(30)31-22(20)11-16)14-27-7-9-28(10-8-27)15-23(29)26-21-13-19(25)5-4-17(21)2/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=BUQYDIOQGKXORD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120164 SCANS=17729 60.342979 2929.0 60.989929 2342.0 66.809052 2489.0 68.252289 2454.0 73.931549 2470.0 82.029518 10901.0 104.310081 2432.0 111.012466 2824.0 131.050186 15931.0 133.066147 3407.0 140.027145 277286.0 145.06575 11328.0 153.932632 2616.0 160.040131 2929.0 166.00676 5136.0 171.082764 2899.0 172.076492 44037.0 173.060883 19383.0 175.593216 2922.0 179.038239 15345.0 180.022659 13022.0 186.091843 2680.0 187.064301 14827.0 195.009171 3831.0 197.04834 45055.0 200.072464 17508.0 207.070129 3145.0 209.049103 5164.0 214.087875 11616.0 223.065033 4332.0 225.080063 25945.0 237.07811 2661.0 237.48259 2681.0 248.09584 4689.0 250.075363 5429.0 264.092773 2836.0 266.107422 42271.0 269.130951 2756.0 271.144745 5444.0 438.159698 532752.0 442.671356 2728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120165 PEPMASS=323.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=decylubiquinone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O INCHI=InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 INCHIAUX=VMEGFMNVSYVVOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120165 SCANS=17730 53.039021 10243.0 55.054829 21692.0 55.137218 2492.0 57.070251 9960.0 60.539799 2540.0 65.975212 2246.0 67.054482 23880.0 69.033813 3442.0 69.070267 13623.0 79.054466 33065.0 80.062012 11394.0 81.033524 4989.0 81.070343 22614.0 82.402878 2778.0 83.012947 4385.0 83.049347 10369.0 83.085632 9995.0 91.054459 28498.0 93.070381 21052.0 94.041557 4461.0 95.049332 6091.0 95.085449 15102.0 104.288307 2606.0 105.069641 14518.0 106.471283 2614.0 107.048889 14733.0 108.056763 17073.0 109.064743 40237.0 111.044022 52624.0 112.051598 10785.0 119.049156 3765.0 121.06456 22621.0 123.043732 5142.0 123.080452 89038.0 124.052147 3466.0 125.05938 11335.0 127.075272 4443.0 133.065063 5563.0 135.043457 5233.0 136.051956 101959.0 137.059647 74292.0 139.038956 17866.0 139.07579 19950.0 140.046539 10393.0 147.043762 3164.0 149.059418 9676.0 151.075302 212495.0 152.046234 4273.0 153.054947 20419.0 154.062378 407420.0 155.070053 16335.0 161.059906 11659.0 164.046738 49010.0 165.054596 12637.0 167.034134 15175.0 167.070129 27501.0 168.042221 4231.0 169.085846 152405.0 170.056595 3008.0 175.075439 3677.0 177.091797 2920.0 179.069763 13162.0 181.049667 13051.0 182.057327 179934.0 183.064819 11624.0 185.405014 2724.0 193.086472 6425.0 196.072556 5682.0 197.08075 1091279.0 198.670135 2810.0 259.169769 5874.0 291.194794 4009.0 323.221161 173782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120166 PEPMASS=322.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=decylubiquinone CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O INCHI=InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3 INCHIAUX=VMEGFMNVSYVVOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120166 SCANS=17731 55.054569 2534.0 69.070023 5016.0 73.951813 3461.0 79.054443 11749.0 81.069931 4043.0 91.054482 3363.0 93.069893 3393.0 103.054443 2646.0 107.048843 11613.0 108.056923 3123.0 109.064034 3638.0 117.070152 5173.0 121.064636 11014.0 122.072128 2951.0 123.080437 3738.0 124.859337 2373.0 125.059776 5696.0 135.043884 24739.0 135.080139 10309.0 136.051132 4285.0 137.059586 19610.0 138.067657 2735.0 139.075775 3456.0 145.064743 8933.0 149.059631 16226.0 150.06778 21888.0 151.037796 3115.0 151.075119 48661.0 153.05452 58230.0 154.062546 48593.0 161.059219 3064.0 163.038651 22597.0 163.074814 18272.0 165.054642 9932.0 166.061752 3198.0 167.033417 2498.0 167.070236 11339.0 168.078049 14697.0 169.049301 42189.0 169.085907 38947.0 173.05928 4283.0 176.045517 2591.0 177.054779 12280.0 177.090103 2659.0 178.062271 11280.0 179.069168 2644.0 181.049011 33338.0 182.0569 30346.0 183.065521 16696.0 184.072922 10484.0 191.069641 24366.0 195.066422 7254.0 196.07283 77385.0 197.080658 288302.0 209.797607 3912.0 223.09726 3512.0 226.122742 2323.0 307.188873 4666.0 322.213013 294062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120167 PEPMASS=461.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(phenylethyl)a cetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-17(19-7-5-4-6-8-19)29-26(31)16-23-18(2)30(25-14-13-22(33-3)15-24(23)25)27(32)20-9-11-21(28)12-10-20/h4-15,17H,16H2,1-3H3,(H,29,31) INCHIAUX=OJLHSPQQDBREDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120167 SCANS=17732 50.01556 61745.0 51.02343 113226.0 53.002548 4434.0 53.039051 16210.0 55.018311 13747.0 60.984322 5316.0 62.963699 3849.0 65.333122 4196.0 74.015717 5900.0 75.023033 50657.0 77.03875 8494.0 79.018112 57612.0 79.054428 179285.0 81.033928 4804.0 84.983833 4853.0 86.534828 3644.0 86.999718 362899.0 88.978737 3924.0 93.032982 7264.0 94.041473 5792.0 95.049263 17599.0 103.054131 146994.0 104.790878 3491.0 105.069778 3520588.0 108.020348 6000.0 110.999252 37076.0 111.04422 16841.0 114.625862 4951.0 114.994537 39705.0 126.994957 3888.0 129.009964 118227.0 138.569382 3834.0 138.994385 6601449.0 139.004242 268328.0 139.42099 4231.0 157.005615 7040.0 170.89798 4786.0 174.091019 130355.0 201.101227 3827.0 202.085999 15622.0 239.143906 7796.0 259.176971 4142.0 262.086365 8190.0 265.44046 3320.0 267.016754 4273.0 270.067963 6383.0 277.108032 4662.0 282.031067 19884.0 296.04657 6247.0 297.055206 13631.0 298.064575 4240.0 312.077576 1234788.0 324.065002 4206.0 339.088165 26965.0 340.07251 115943.0 357.09906 1197718.0 461.160767 61927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120168 PEPMASS=483.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(phenylethyl)a cetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-17(19-7-5-4-6-8-19)29-26(31)16-23-18(2)30(25-14-13-22(33-3)15-24(23)25)27(32)20-9-11-21(28)12-10-20/h4-15,17H,16H2,1-3H3,(H,29,31) INCHIAUX=OJLHSPQQDBREDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120168 SCANS=17733 64.713409 2577.0 70.340637 2794.0 80.948242 3616.0 146.751358 3231.0 167.003326 3128.0 215.809998 2687.0 216.457214 3248.0 239.142258 11926.0 483.143524 2149368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120169 PEPMASS=505.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(phenylethyl)a cetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-17(19-7-5-4-6-8-19)29-26(31)16-23-18(2)30(25-14-13-22(33-3)15-24(23)25)27(32)20-9-11-21(28)12-10-20/h4-15,17H,16H2,1-3H3,(H,29,31) INCHIAUX=OJLHSPQQDBREDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120169 SCANS=17734 59.568192 2213.0 60.558289 2981.0 61.988159 4751.0 118.698288 2984.0 154.990417 16280.0 158.061752 4600.0 164.927872 2876.0 321.16098 20258.0 459.144867 10586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120170 PEPMASS=495.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(phenylethyl)a cetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-17(19-7-5-4-6-8-19)29-26(31)16-23-18(2)30(25-14-13-22(33-3)15-24(23)25)27(32)20-9-11-21(28)12-10-20/h4-15,17H,16H2,1-3H3,(H,29,31) INCHIAUX=OJLHSPQQDBREDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120170 SCANS=17735 51.215359 2230.0 66.006126 2481.0 73.98085 2842.0 104.320068 3078.0 107.392014 2491.0 112.985733 2896.0 156.987259 2822.0 230.986298 2689.0 281.465424 2700.0 329.691284 2910.0 339.189575 2479.0 349.997772 2841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120171 PEPMASS=434.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-diethoxyphenyl)ethyl](6-methoxy-2-oxochromen-3-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCN=C(O)c2cc3cc(OC)ccc3oc2=O)cc1OCC INCHI=InChI=1S/C23H25NO6/c1-4-28-20-8-6-15(12-21(20)29-5-2)10-11-24-22(25)18-14-16-13-17(27-3)7-9-19(16)30-23(18)26/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,25) INCHIAUX=KEGAETFXPFKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120171 SCANS=17736 73.954857 2625.0 104.287308 3621.0 131.245941 2671.0 136.210846 3413.0 143.435242 2883.0 151.725189 2606.0 157.973541 3879.0 254.040512 3900.0 262.648193 2976.0 390.089966 3707.0 434.156281 1600216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120172 PEPMASS=412.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-diethoxyphenyl)ethyl](6-methoxy-2-oxochromen-3-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(CCN=C(O)c2cc3cc(OC)ccc3oc2=O)cc1OCC INCHI=InChI=1S/C23H25NO6/c1-4-28-20-8-6-15(12-21(20)29-5-2)10-11-24-22(25)18-14-16-13-17(27-3)7-9-19(16)30-23(18)26/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,24,25) INCHIAUX=KEGAETFXPFKWFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120172 SCANS=17737 53.123692 2503.0 65.039001 15001.0 66.741089 3488.0 71.745827 2683.0 73.94928 2708.0 79.054581 4985.0 81.070038 19268.0 91.054291 606936.0 93.069679 6455.0 107.049011 15672.0 109.06469 60496.0 119.049049 514772.0 119.085564 13432.0 121.064751 19169.0 136.051575 27247.0 137.059601 1439303.0 147.081177 3558.0 149.059265 5645.0 160.07518 4677.0 164.082977 17920.0 165.090836 585251.0 175.03894 39866.0 193.122009 784815.0 221.044037 243393.0 233.114319 3802.0 245.476868 2744.0 250.722916 3280.0 359.650391 2994.0 366.132812 15959.0 384.143066 21245.0 394.164062 84311.0 412.1745 249941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120173 PEPMASS=436.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-(4-methoxy phenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)C=Cc1ccc(OC)cc1 INCHI=InChI=1S/C27H33NO4/c1-3-32-24-10-5-4-8-22(24)26-23-9-6-7-17-27(23,30)18-19-28(26)25(29)16-13-20-11-14-21(31-2)15-12-20/h4-5,8,10-16,23,26,30H,3,6-7,9,17-19H2,1-2H3/b16-13+ INCHIAUX=NWNQOAZCDWMOGB-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120173 SCANS=17738 55.018299 40989.0 56.049858 28841.0 63.023529 41029.0 65.03891 150660.0 66.046593 278267.0 67.050682 56185.0 67.054581 912897.0 69.07019 32792.0 77.038788 41123.0 79.054489 2137657.0 81.070053 226601.0 83.085808 187634.0 89.039108 126812.0 90.046402 216604.0 91.048264 41671.0 91.054314 743514.0 93.070107 40878.0 95.049026 218661.0 95.085167 92437.0 102.046158 55609.0 103.054138 1901941.0 105.069817 1575426.0 106.041252 111721.0 107.049202 691115.0 107.085564 474080.0 109.101128 584475.0 111.080391 466644.0 115.054008 126095.0 117.070137 50104.0 118.041168 2858016.0 118.942459 29909.0 119.06086 24988.0 119.084846 37995.0 120.434128 27303.0 121.06488 127385.0 123.043327 35580.0 123.116867 40250.0 124.051933 43957.0 131.048676 151909.0 132.05751 31657.0 133.064713 32646240.0 134.060211 48648.0 135.080307 3507670.0 136.111984 491505.0 145.064636 381094.0 146.036316 145561.0 147.080246 57753.0 150.091156 431490.0 151.07457 188141.0 154.122543 1140417.0 157.063675 48673.0 159.08046 105828.0 160.530945 28321.0 161.05957 102635992.0 162.091583 215101.0 171.080383 46390.0 173.095703 108733.0 178.086105 418464.0 185.095306 98242.0 187.111847 100688.0 204.101624 1835491.0 215.14296 151613.0 228.138565 42824.0 229.159744 46474.0 230.153625 115493.0 233.126099 27133.0 233.153061 1977496.0 241.159134 302744.0 258.184753 6032231.0 259.168732 196457.0 274.181274 26141.0 276.195251 4394067.0 286.180298 44474.0 296.16449 58224.0 310.144501 41864.0 314.174011 1021891.0 418.237152 1280834.0 418.301971 45045.0 436.247375 11539956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120174 PEPMASS=458.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-[2-(2-ethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-(4-methoxy phenyl)prop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)C=Cc1ccc(OC)cc1 INCHI=InChI=1S/C27H33NO4/c1-3-32-24-10-5-4-8-22(24)26-23-9-6-7-17-27(23,30)18-19-28(26)25(29)16-13-20-11-14-21(31-2)15-12-20/h4-5,8,10-16,23,26,30H,3,6-7,9,17-19H2,1-2H3/b16-13+ INCHIAUX=NWNQOAZCDWMOGB-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120174 SCANS=17739 59.060848 4830.0 60.53944 2724.0 64.867203 2608.0 85.084877 2656.0 89.064323 2249.0 161.002396 2875.0 170.714432 3204.0 212.267731 3807.0 386.551666 2982.0 417.036224 3205.0 431.240692 2671.0 458.229553 837753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120175 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120175 SCANS=17740 50.105289 120782.0 53.062401 135071.0 59.050159 154561.0 60.528999 151708.0 71.84774 174421.0 73.029083 2316517.0 94.040466 321745.0 99.518127 153096.0 119.035606 896878.0 130.060898 128112.0 136.061951 175129040.0 137.046112 562753.0 146.055557 146173.0 182.67308 132422.0 252.109009 10010349.0 254.681015 147257.0 271.317505 189274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120176 PEPMASS=274.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120176 SCANS=17741 66.730583 4306.0 67.274727 4750.0 82.383041 6127.0 83.913017 4471.0 120.25882 4557.0 142.654999 4404.0 158.04361 40156.0 161.05307 4583.0 162.665161 5515.0 178.892487 6130.0 274.091248 375095.0 285.137238 4615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120177 PEPMASS=286.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120177 SCANS=17742 62.175549 2435.0 67.800537 1888.0 69.698837 1874.0 92.368446 3083.0 108.992531 2149.0 132.771149 2037.0 140.946869 2339.0 140.959869 2271.0 147.916077 2486.0 177.437347 2332.0 179.603867 2235.0 181.897385 18773.0 182.905701 2359.0 183.912521 16893.0 204.35289 2200.0 213.553024 2306.0 257.914825 10137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120178 PEPMASS=250.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cnc3c(N)ncnc32)C(O)C1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120178 SCANS=17743 60.008041 2053.0 65.471077 2161.0 92.025459 7787.0 92.370239 3012.0 107.036728 22424.0 112.985497 2746.0 134.047531 583157.0 184.897339 2360.0 200.940948 2166.0 215.453064 2238.0 250.094757 120796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120179 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(2,4-dimethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OC)cc1OC)O2 INCHI=InChI=1S/C19H16O6/c1-22-13-6-4-11(16(10-13)23-2)9-17-18(20)14-8-12(19(21)24-3)5-7-15(14)25-17/h4-10H,1-3H3/b17-9- INCHIAUX=ACQNDKXMOBGYKN-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120179 SCANS=17744 53.038929 7818.0 62.394909 3958.0 63.023609 3489.0 65.038933 8273.0 66.046967 4226.0 68.997414 4549.0 74.420052 4014.0 77.039169 4098.0 79.05452 120481.0 81.033348 5265.0 81.07016 32225.0 85.028671 4670.0 91.05439 77622.0 93.036339 3582.0 94.041229 31573.0 95.049141 23875.0 103.054153 64539.0 105.033524 27624.0 105.069893 291791.0 107.012688 4424.0 107.048843 16077.0 109.064743 191156.0 111.659973 3547.0 115.053932 15510.0 116.424049 3299.0 118.041328 53072.0 118.647652 3785.0 119.01297 29066.0 119.049103 37020.0 120.056969 15358.0 121.027977 17306.0 121.064781 41411.0 124.052094 5479.0 131.048798 15031.0 132.05777 5016.0 133.028305 546209.0 133.064392 6789.0 134.036285 4239.0 135.043854 69941.0 135.080292 43272.0 136.015335 37075.0 136.201736 3583.0 137.059647 668364.0 145.028503 63559.0 146.036163 21103.0 147.044144 17002.0 148.051788 2810018.0 149.059586 89333.0 151.039124 62461.0 152.061646 6115.0 155.085434 5587.0 159.044037 4575.0 161.023376 4983.0 161.059662 51362.0 162.06665 5569.0 163.039017 19334.0 163.075256 16865.0 165.018341 30348.0 165.054184 28933.0 165.069763 28813.0 166.077057 14919.0 168.056168 5090.0 173.023163 85261.0 175.038254 20930.0 178.026901 3862.0 179.033691 338515.0 180.05748 5001.0 181.063751 6565.0 183.079895 15932.0 189.055038 40957.0 193.064758 8478.0 194.07251 17454.0 195.080597 19264.0 196.035385 7994.0 196.052521 13983.0 205.049362 610078.0 207.043579 19394.0 208.051498 7417.0 209.060455 5529.0 210.067017 18053.0 211.074966 58888.0 212.046906 6166.0 213.236374 3533.0 218.056808 13631.0 221.058533 18518.0 222.067154 14259.0 223.039322 32952.0 223.074768 17811.0 224.045792 4151.0 225.090454 18654.0 227.070648 5060.0 235.038467 13729.0 236.046417 16080.0 237.054153 15969.0 238.062393 29931.0 239.070023 98500.0 240.041412 54511.0 240.069519 4687.0 240.075333 4132.0 241.049332 13268.0 241.708344 3795.0 242.056244 16638.0 249.053085 13228.0 250.061142 7675.0 251.03392 14924.0 251.069122 30493.0 253.057785 5620.0 253.085434 71563.0 254.061264 6086.0 254.09317 36176.0 255.064789 171972.0 255.095688 6211.0 257.083221 4040.0 265.050476 6253.0 265.08194 4973.0 266.057007 372101.0 267.064636 133980.0 268.071381 16753.0 269.047089 7069.0 269.079926 50083.0 270.051331 19722.0 279.030945 8930.0 279.064484 38890.0 280.07309 5128.0 281.079956 80765.0 282.053162 7398.0 282.08847 25943.0 283.05957 373733.0 285.07666 6810.0 293.044281 7078.0 294.051727 445704.0 295.059418 106634.0 296.067444 5202.0 297.037415 7746.0 297.075256 181155.0 298.048401 8819.0 298.082825 165589.0 307.058319 6744.0 309.075165 1218651.0 310.045837 12440.0 310.080414 8223.0 311.054932 143288.0 311.090698 16878.0 313.105713 4228.0 325.070282 527056.0 326.077789 276462.0 341.10144 5432480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120180 PEPMASS=363.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(2,4-dimethoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OC)cc1OC)O2 INCHI=InChI=1S/C19H16O6/c1-22-13-6-4-11(16(10-13)23-2)9-17-18(20)14-8-12(19(21)24-3)5-7-15(14)25-17/h4-10H,1-3H3/b17-9- INCHIAUX=ACQNDKXMOBGYKN-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120180 SCANS=17745 69.272614 2357.0 79.435204 2216.0 90.976768 10774.0 94.806488 1971.0 104.277061 2665.0 117.323639 2183.0 128.172104 1905.0 133.490601 2204.0 133.971069 2408.0 142.392197 2206.0 144.08075 2385.0 156.080765 4778.0 158.964066 14178.0 172.955704 21141.0 226.95163 9492.0 231.662796 2857.0 265.712311 2556.0 303.184052 2522.0 329.557129 2792.0 345.05484 11434.0 363.083038 53950.0 363.25293 3538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120181 PEPMASS=173.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tryptoline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c3c([nH]c2c1)CNCC3 INCHI=InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2 INCHIAUX=CFTOTSJVQRFXOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120181 SCANS=17746 59.728828 2634.0 66.745438 2308.0 71.929451 3272.0 72.937332 3465.0 81.070107 3634.0 84.797043 2820.0 85.430183 2481.0 89.939857 4734.0 90.903381 41052.0 98.97477 3590.0 99.003212 32276.0 103.053612 13607.0 107.949432 4095.0 109.0644 3222.0 115.053879 5114.0 117.069962 30512.0 122.019073 84401.0 125.960983 11074.0 128.049286 11499.0 129.05864 2879.0 129.06987 13917.0 130.064819 22324.0 130.965897 3741.0 131.929138 10251.0 132.003662 11105.0 135.11525 2924.0 139.490234 2650.0 143.07309 44985.0 144.080673 6508961.0 145.064545 4980.0 146.06041 3519.0 146.095551 3785.0 148.976593 11017.0 149.08284 4444.0 149.939758 36383.0 149.961487 3455.0 149.978119 11997.0 150.014053 61342.0 156.081009 34152.0 173.107239 237113.0 179.298309 2973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120182 PEPMASS=343.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin- 6-yl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc1OC INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-13-9-12(5-7-14(13)25-10)19-18(22)11-4-6-15(23-2)16(8-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=NJXTVYAUIUVGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120182 SCANS=17747 51.023258 3109.0 53.03907 45295.0 55.018311 15002.0 65.03894 12525.0 66.04673 15086.0 68.997337 12731.0 69.033669 6151.0 77.038406 2831.0 79.054482 103982.0 81.033524 10077.0 81.069977 17098.0 82.041603 3641.0 86.477173 2687.0 91.054764 3024.0 91.922279 3675.0 92.025398 4578.0 94.041313 52174.0 95.048988 14163.0 98.036293 16652.0 104.12088 2516.0 105.033478 13931.0 107.04911 15523.0 108.057022 3638.0 109.028442 51882.0 109.064774 64402.0 111.007553 12901.0 121.028709 11246.0 122.03611 83001.0 122.05983 5836.0 123.055206 6667.0 124.051826 284815.0 126.030983 34130.0 134.024597 2974.0 137.023636 3717.0 137.060059 4745.0 139.075241 129924.0 141.055038 9995.0 149.071228 16294.0 154.025711 3897.0 155.070038 77850.0 165.054443 1598592.0 177.06575 77159.0 185.383743 2615.0 187.050278 12074.0 205.060318 59769.0 212.483521 3212.0 249.644226 3002.0 278.223511 2851.0 315.135162 4769.0 343.128265 882375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120183 PEPMASS=341.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin- 6-yl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc1OC INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-13-9-12(5-7-14(13)25-10)19-18(22)11-4-6-15(23-2)16(8-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=NJXTVYAUIUVGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120183 SCANS=17748 56.379501 2257.0 60.264751 2499.0 61.88662 2309.0 66.749977 3009.0 67.018494 2898.0 69.034332 3302.0 72.692574 2351.0 82.408508 2958.0 94.497658 2928.0 95.014 3335.0 105.022079 51821.0 107.013763 5608.0 108.021713 9765.0 118.666931 2831.0 121.040848 3359.0 123.008682 14975.0 132.032639 13653.0 148.027588 4647.0 148.064285 20965.0 149.013382 2771.0 149.035141 3503.0 157.990051 2968.0 160.040588 34091.0 161.035156 24262.0 175.051208 10924.0 176.059143 53529.0 180.988373 3087.0 197.061768 4961.0 198.055435 3016.0 200.034164 3623.0 203.0466 37102.0 209.503677 2445.0 211.050674 3694.0 212.035736 21861.0 216.991043 2435.0 225.05658 34315.0 226.05043 4078.0 227.045624 11663.0 227.060303 2857.0 228.029739 27354.0 239.021332 5871.0 240.066071 5698.0 241.061813 12300.0 243.052841 3744.0 254.046585 41272.0 254.07872 4411.0 255.041061 105701.0 267.05368 10577.0 268.062073 63640.0 269.055695 19163.0 270.064148 13804.0 282.077545 20110.0 283.084991 47201.0 285.088013 188482.0 295.038086 3639.0 296.043884 5250.0 298.108734 66830.0 310.060883 13698.0 311.066559 50963.0 313.123627 2429.0 325.083679 11816.0 326.091278 27906.0 341.114197 677632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120184 PEPMASS=387.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin- 6-yl))carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc1OC INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-13-9-12(5-7-14(13)25-10)19-18(22)11-4-6-15(23-2)16(8-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=NJXTVYAUIUVGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120184 SCANS=17749 54.535721 2526.0 60.53907 2347.0 89.069366 2352.0 105.537338 2234.0 106.370956 2820.0 128.338013 2226.0 155.888535 2429.0 255.040985 2772.0 285.088959 17656.0 304.072449 2805.0 341.113556 36943.0 352.665375 2448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120185 PEPMASS=685.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin- 6-yl))carboxamide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)cc1OC INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-13-9-12(5-7-14(13)25-10)19-18(22)11-4-6-15(23-2)16(8-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=NJXTVYAUIUVGBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120185 SCANS=17750 53.039009 15305.0 55.018261 3686.0 66.046669 4752.0 66.245193 3160.0 79.018066 3097.0 79.054466 27852.0 81.069908 4053.0 92.366333 2664.0 94.041351 15941.0 104.280647 3627.0 105.03389 3219.0 107.049103 5116.0 107.745071 3027.0 109.028343 19214.0 109.064651 15087.0 117.18837 3038.0 122.035973 20176.0 123.056412 3655.0 124.051903 148950.0 126.03125 14527.0 130.035385 3730.0 136.192108 3100.0 139.075211 47249.0 141.053818 3909.0 154.02594 4433.0 155.070328 27428.0 165.054474 838636.0 177.065414 48356.0 187.050385 3993.0 205.060425 17893.0 343.128204 693977.0 406.730133 3091.0 429.99231 3223.0 560.312439 3326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120186 PEPMASS=375.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,6-diamino-5-cyanothiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carboxa mide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH]c1=N INCHI=InChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26) INCHIAUX=XYPBUYGIBVMVEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120186 SCANS=17751 57.3461 3389.0 57.975159 70972.0 65.014061 176761.0 65.9981 65245.0 67.001427 14809.0 72.974663 3809.0 80.91655 57384.0 82.406738 3586.0 89.014282 12265.0 90.009499 16662.0 91.029587 5041.0 92.025391 35168.0 97.723686 3315.0 101.014519 13293.0 102.956841 6346.0 103.017433 4175.0 109.742416 2947.0 112.179688 3068.0 114.009651 5324.0 116.02536 375441.0 118.04081 4614.0 128.025375 5841.0 129.022919 6302.0 129.033096 117914.0 135.002502 27694.0 141.020645 787709.0 143.036209 484917.0 146.989578 7721.0 154.027969 4469.0 156.043808 11370.0 158.047195 2391704.0 159.031189 392995.0 162.013077 836227.0 170.047577 13582.0 174.001007 4731.0 175.008316 668347.0 182.0233 3332.0 187.008286 16448.0 188.015869 5855.0 188.033554 5323.0 189.024002 869754.0 215.003326 159985.0 232.030411 6210.0 284.095245 3327.0 291.941345 11469.0 301.120636 760937.0 346.96347 4941.0 375.103485 1349145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120187 PEPMASS=377.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,6-diamino-5-cyanothiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carboxa mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH]c1=N INCHI=InChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26) INCHIAUX=XYPBUYGIBVMVEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120187 SCANS=17752 64.877907 2789.0 67.356461 2600.0 71.637062 2608.0 73.937019 2899.0 82.383049 3011.0 83.013489 3200.0 91.054092 6434.0 103.054062 23457.0 104.267212 3143.0 107.075409 2875.0 115.054237 17186.0 117.056038 3357.0 117.059303 3540.0 117.069679 115630.0 118.065018 4864.0 132.080261 4914.0 143.072861 88050.0 144.080627 2715432.0 145.050766 62615.0 145.063965 8444.0 155.060715 10994.0 161.107056 396861.0 162.011749 40272.0 177.022552 14459.0 187.006851 14926.0 189.022598 715150.0 207.0336 3654.0 207.956375 3005.0 217.01738 294698.0 219.955963 3408.0 254.16333 3027.0 304.519165 2817.0 331.972198 13693.0 376.956268 34319.0 377.002533 9438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120188 PEPMASS=399.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,6-diamino-5-cyanothiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carboxa mide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH]c1=N INCHI=InChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26) INCHIAUX=XYPBUYGIBVMVEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120188 SCANS=17753 55.846828 2423.0 84.959869 2521.0 104.271927 2885.0 135.345505 2662.0 144.081329 4101.0 318.837738 2631.0 380.006409 2766.0 396.805939 2488.0 399.099121 1074432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120189 PEPMASS=411.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,6-diamino-5-cyanothiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carboxa mide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH]c1=N INCHI=InChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26) INCHIAUX=XYPBUYGIBVMVEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120189 SCANS=17754 65.01442 2587.0 70.233803 2523.0 74.058258 2265.0 113.826263 2192.0 116.02533 18264.0 129.033493 4350.0 141.020691 38638.0 143.036316 32405.0 145.971344 2357.0 158.047256 193221.0 159.031799 28328.0 162.013336 69301.0 175.008362 45655.0 189.023895 49979.0 208.48027 5339.0 208.499313 3445.0 215.004105 10218.0 301.121948 24022.0 303.261261 2508.0 375.103455 255601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120190 PEPMASS=327.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-bromophenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H12BrNO2/c17-13-5-7-14(8-6-13)18-16(19)12-9-11-3-1-2-4-15(11)20-10-12/h1-9H,10H2,(H,18,19) INCHIAUX=STAPMTFRDQEWMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120190 SCANS=17755 50.72887 2700.0 58.521111 2407.0 61.988049 3825.0 65.1726 2541.0 76.908592 2647.0 78.91861 166240.0 92.390053 2799.0 93.033997 2757.0 103.055168 6320.0 117.034363 63251.0 119.049927 11263.0 130.042252 59327.0 130.804901 2657.0 130.943405 3184.0 131.050034 2352347.0 135.424271 2508.0 145.029022 18325.0 147.044785 10511.0 169.960541 32579.0 175.039215 4596.0 192.568329 2965.0 210.810074 2782.0 221.954514 9728.0 273.986786 3148.0 284.991669 2861.0 327.997711 1035024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120191 PEPMASS=330.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-bromophenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H12BrNO2/c17-13-5-7-14(8-6-13)18-16(19)12-9-11-3-1-2-4-15(11)20-10-12/h1-9H,10H2,(H,18,19) INCHIAUX=STAPMTFRDQEWMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120191 SCANS=17756 53.039101 5156.0 54.760281 2478.0 65.039078 3408.0 75.104874 2492.0 79.054192 4756.0 102.046692 4294.0 103.054092 149561.0 105.069847 40837.0 107.049149 26604.0 115.054161 442106.0 117.056702 3174.0 129.057007 18771.0 130.065506 3276.0 130.960403 2573.0 131.049088 401630.0 133.064636 34888.0 145.05191 18922.0 153.997757 2660.0 157.051834 38079.0 158.059082 18244.0 159.043961 803028.0 169.959808 73864.0 170.9673 4725.0 177.054535 37644.0 181.959412 22462.0 183.975067 22460.0 196.074341 2776.0 197.083267 12384.0 197.955154 6478.0 200.070541 2961.0 204.080521 17896.0 205.088303 9362.0 205.960266 3152.0 207.975449 61628.0 209.954666 2820.0 222.091675 18539.0 223.098343 15035.0 223.970474 38565.0 232.074829 17407.0 233.083069 30861.0 234.09082 89222.0 235.970215 148393.0 236.070267 35215.0 248.070526 2830.0 249.076553 3020.0 250.086334 63394.0 251.093658 56728.0 253.983475 3711.0 258.97699 3135.0 270.767395 2578.0 276.001251 53597.0 276.996429 2721.0 293.993286 2624.0 302.016907 4396.0 310.99469 3714.0 312.000793 31686.0 330.011963 360082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120192 PEPMASS=363.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2H-chromen-3-yl-N-(4-bromophenyl)carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1=Cc2ccccc2OC1 INCHI=InChI=1S/C16H12BrNO2/c17-13-5-7-14(8-6-13)18-16(19)12-9-11-3-1-2-4-15(11)20-10-12/h1-9H,10H2,(H,18,19) INCHIAUX=STAPMTFRDQEWMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120192 SCANS=17757 67.15023 2107.0 67.435143 2300.0 67.89798 2234.0 78.918671 23470.0 117.035004 5122.0 131.050293 399815.0 169.960831 5621.0 256.95813 2460.0 327.997925 305647.0 396.251495 2603.0 517.473328 2687.0 741.690002 2885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120193 PEPMASS=615.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-{6-[(2Z)-3-phenyl-2-(phenylcarbonylamino)prop-2-enoylamino]hexyl}-3-phe nyl-2-(phenylcarbonylamino)prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1)C(=Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C38H38N4O4/c43-35(31-21-11-5-12-22-31)41-33(27-29-17-7-3-8-18-29)37(45)39-25-15-1-2-16-26-40-38(46)34(28-30-19-9-4-10-20-30)42-36(44)32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-27-,34-28+ INCHIAUX=ZBEUUNSYABTFRU-DENOHBPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120193 SCANS=17758 50.01572 24653.0 51.02351 20981.0 53.039169 32653.0 53.066231 4271.0 54.12162 4777.0 55.018219 5453.0 55.054722 205498.0 65.717216 4826.0 77.038406 57684.0 79.054611 5020.0 81.033653 36460.0 83.085777 282481.0 89.038742 9299.0 91.054413 180338.0 95.049332 89494.0 98.096313 50341.0 100.112129 3603527.0 100.371384 5698.0 103.054283 30210.0 104.049507 64839.0 104.755043 9747.0 105.033493 11480989.0 105.313507 11572.0 117.056999 11386.0 117.138603 1781042.0 118.065048 807980.0 120.080063 16220.0 123.044067 25174.0 127.123802 7965.0 130.064575 33412.0 132.080978 6961.0 135.653671 5737.0 138.828888 4823.0 144.044601 16935.0 146.060089 9153.0 162.054779 325309.0 179.086182 7105.0 180.258041 5133.0 190.04982 106912.0 204.080109 35114.0 206.095825 51571.0 221.106339 5979.0 221.163437 11107.0 222.091034 49059.0 232.074509 6260.0 244.181076 33707.0 245.164581 231181.0 249.077606 5744.0 249.101852 303900.0 250.085892 1947865.0 274.806183 5045.0 315.48822 4695.0 348.206482 646831.0 364.404633 6452.0 366.217072 4602596.0 368.042175 5803.0 493.259857 141636.0 579.27478 9527.0 597.286926 80490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120194 PEPMASS=613.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-{6-[(2Z)-3-phenyl-2-(phenylcarbonylamino)prop-2-enoylamino]hexyl}-3-phe nyl-2-(phenylcarbonylamino)prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1)C(=Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C38H38N4O4/c43-35(31-21-11-5-12-22-31)41-33(27-29-17-7-3-8-18-29)37(45)39-25-15-1-2-16-26-40-38(46)34(28-30-19-9-4-10-20-30)42-36(44)32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-27-,34-28+ INCHIAUX=ZBEUUNSYABTFRU-DENOHBPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120194 SCANS=17759 53.59618 2989.0 56.078159 2884.0 101.039772 33780.0 104.296478 4280.0 116.050659 94948.0 116.667 3037.0 117.025589 4930.0 117.034668 111787.0 117.176712 3133.0 120.045517 10649.0 121.029243 3837.0 131.037857 61735.0 136.22345 5166.0 144.045303 13273.0 165.071075 4473.0 193.065979 59849.0 195.081757 562263.0 205.064514 3445.0 219.149521 14653.0 222.093338 11322.0 232.100861 7370.0 247.088135 48668.0 260.095581 63328.0 282.54483 3338.0 286.157257 5667.0 312.132019 4483.0 334.046783 3074.0 364.20343 352474.0 390.183014 101466.0 595.272522 473823.0 613.28302 221195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120195 PEPMASS=637.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-{6-[(2Z)-3-phenyl-2-(phenylcarbonylamino)prop-2-enoylamino]hexyl}-3-phe nyl-2-(phenylcarbonylamino)prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1)C(=Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C38H38N4O4/c43-35(31-21-11-5-12-22-31)41-33(27-29-17-7-3-8-18-29)37(45)39-25-15-1-2-16-26-40-38(46)34(28-30-19-9-4-10-20-30)42-36(44)32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-27-,34-28+ INCHIAUX=ZBEUUNSYABTFRU-DENOHBPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120195 SCANS=17760 53.039028 20566.0 55.054741 18958.0 63.491508 3702.0 78.8134 3201.0 83.085968 11525.0 91.054733 6275.0 100.112183 27192.0 105.033493 452045.0 118.027046 3588.0 157.95723 4599.0 162.05452 7075.0 206.097122 5102.0 249.102142 5203.0 250.085648 43868.0 341.77417 3724.0 378.778046 3675.0 388.198975 181095.0 388.25827 5680.0 460.561615 3725.0 489.509125 4345.0 526.647339 3636.0 619.274719 5042.0 633.135071 8193.0 637.278015 6026130.0 641.459229 6251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120196 PEPMASS=649.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-{6-[(2Z)-3-phenyl-2-(phenylcarbonylamino)prop-2-enoylamino]hexyl}-3-phe nyl-2-(phenylcarbonylamino)prop-2-enamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1)C(=Cc1ccccc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C38H38N4O4/c43-35(31-21-11-5-12-22-31)41-33(27-29-17-7-3-8-18-29)37(45)39-25-15-1-2-16-26-40-38(46)34(28-30-19-9-4-10-20-30)42-36(44)32-23-13-6-14-24-32/h3-14,17-24,27-28H,1-2,15-16,25-26H2,(H,39,45)(H,40,46)(H,41,43)(H,42,44)/b33-27-,34-28+ INCHIAUX=ZBEUUNSYABTFRU-DENOHBPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120196 SCANS=17761 53.02932 2365.0 61.146851 3342.0 64.393951 2757.0 82.406067 3695.0 101.039543 11993.0 104.953827 3508.0 116.050636 34288.0 117.034393 33767.0 118.660187 4372.0 131.037506 21172.0 136.217468 3114.0 144.045441 3027.0 157.983109 3714.0 161.619537 2878.0 193.066086 19970.0 195.081711 288417.0 219.150467 5324.0 220.660416 3006.0 222.093552 3254.0 247.087997 19016.0 260.095673 31176.0 286.156891 3957.0 364.20343 95373.0 390.181396 20349.0 440.555725 2890.0 464.595551 3209.0 595.272888 184801.0 613.283203 231386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120197 PEPMASS=338.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-benzylpropanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CCC(O)=NCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=AGTZTXGFEZHYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120197 SCANS=17762 52.919979 3677.0 65.03891 29301.0 66.746422 4326.0 68.659172 3712.0 68.997437 5631.0 79.054619 5360.0 91.054321 887872.0 91.321854 4184.0 98.57032 4247.0 103.054199 25551.0 104.291786 3759.0 105.069801 136732.0 107.049019 16140.0 108.0812 7307.0 115.054283 62174.0 116.828362 3578.0 117.069901 16777.0 119.085159 9351.0 127.054077 13649.0 127.552254 4110.0 129.070297 37398.0 131.04953 5478.0 131.085785 5714.0 132.057526 6906.0 133.064804 174439.0 141.069763 16564.0 144.05719 50937.0 145.064972 28676.0 147.044418 8641.0 147.080765 49273.0 155.059158 9168.0 157.976776 4055.0 160.051682 47757.0 161.059479 422805.0 175.075027 153270.0 185.411148 5190.0 189.054367 11958106.0 203.069992 2664230.0 203.127472 7926.0 231.064819 6677526.0 234.112274 6048.0 338.137604 390117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120198 PEPMASS=336.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-benzylpropanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CCC(O)=NCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=AGTZTXGFEZHYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120198 SCANS=17763 50.662498 2380.0 54.789509 2787.0 57.136108 3245.0 60.545441 2819.0 67.018547 14883.0 73.964523 2757.0 104.05069 3356.0 109.016792 9775.0 109.029442 53554.0 119.049843 4639.0 131.049973 17000.0 132.045685 5594.0 133.02951 21303.0 135.04509 39043.0 143.050186 45804.0 145.029404 6107.0 147.044647 5886.0 148.07692 120327.0 159.044739 29125.0 159.081848 6517.0 160.052872 19178.0 161.060944 22994.0 162.032349 13905.0 164.034988 4852.0 175.039978 504361.0 187.040054 574577.0 188.047852 825466.0 200.071365 88626.0 201.055466 5867.0 202.0271 15462.0 203.071716 44853.0 220.037674 283629.0 226.087524 6294.0 261.889343 5213.0 274.941193 2817.0 294.113129 3339.0 336.124237 1766994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120199 PEPMASS=360.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-benzylpropanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CCC(O)=NCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=AGTZTXGFEZHYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120199 SCANS=17764 73.949532 3049.0 91.054314 12593.0 127.874763 2669.0 129.108658 2544.0 129.788559 2891.0 129.876022 2822.0 155.909927 2935.0 252.29216 3195.0 360.120209 4165912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120200 PEPMASS=673.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-benzylpropanamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(CCC(O)=NCc2ccccc2)c(=O)oc2cc(O)ccc12 INCHI=InChI=1S/C20H19NO4/c1-13-16-8-7-15(22)11-18(16)25-20(24)17(13)9-10-19(23)21-12-14-5-3-2-4-6-14/h2-8,11,22H,9-10,12H2,1H3,(H,21,23) INCHIAUX=AGTZTXGFEZHYRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120200 SCANS=17765 54.826679 3145.0 60.548191 3294.0 67.018806 4081.0 74.046112 2846.0 91.712059 2901.0 92.390083 3351.0 92.396103 4593.0 109.029518 17192.0 118.562073 3104.0 124.540466 2692.0 131.04921 3085.0 135.044891 5165.0 148.076553 23177.0 162.960098 3191.0 175.039551 125337.0 183.807953 3213.0 185.256805 3367.0 187.039566 119318.0 187.057968 4639.0 188.047577 184929.0 200.071243 30326.0 203.07135 15749.0 204.414291 3323.0 220.037552 52320.0 313.549744 3891.0 336.124084 596480.0 421.398468 3857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120201 PEPMASS=407.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120201 SCANS=17766 66.44313 2336.0 69.034157 15471.0 74.883392 2390.0 76.365547 2332.0 79.604637 2468.0 82.405952 3990.0 95.050072 14882.0 97.065582 3342.0 104.296722 3334.0 123.081711 2693.0 141.070541 2502.0 159.059402 2676.0 197.96669 2566.0 201.827209 2256.0 205.160324 2982.0 214.035385 2446.0 214.087799 3117.0 222.263245 2422.0 225.094803 2639.0 225.769165 2240.0 233.191833 4781.0 245.895874 4454.0 249.185974 3612.0 251.201828 9192.0 266.986877 2594.0 274.892975 32077.0 275.895508 2996.0 287.205933 3409.0 289.217529 34625.0 289.88623 5543.0 292.904633 3228.0 310.913055 6014.0 323.237091 4153.0 325.25415 16989.0 341.250702 5613.0 343.264984 46033.0 345.280487 4135.0 353.249023 9389.0 355.849457 2603.0 363.290619 13832.0 371.260559 4034.0 387.254547 2911.0 389.267059 4945.0 407.280273 614254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120202 PEPMASS=407.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120202 SCANS=17767 57.034061 215635.0 60.872219 94052.0 64.839394 93000.0 66.751953 107733.0 69.034271 2776435.0 69.312363 100398.0 71.050171 398257.0 83.867508 89130.0 95.050133 2175694.0 97.065697 326272.0 104.483551 77844.0 109.065666 108554.0 123.081734 479499.0 193.160049 510253.0 195.175552 823684.0 205.159851 631240.0 207.174576 723055.0 215.14473 526297.0 217.159897 481523.0 231.175369 373419.0 233.191193 1022801.0 236.611526 88668.0 245.189789 143009.0 249.186172 541718.0 251.201645 1665166.0 269.191284 124852.0 271.206177 601267.0 272.184113 92427.0 285.220856 102380.0 287.201263 492319.0 287.234528 106613.0 289.21756 5899277.0 297.222504 148111.0 299.238861 167685.0 309.222351 128636.0 313.255554 111117.0 315.270203 140132.0 323.2388 582110.0 325.215118 192598.0 325.254242 2298032.0 327.27005 707333.0 341.248505 1806070.0 343.264618 7741732.0 345.279816 944694.0 353.248535 1138463.0 361.274597 377851.0 363.29071 1961289.0 369.244995 183192.0 371.257996 681791.0 387.25174 154654.0 389.269501 858070.0 405.265442 467959.0 407.280792 92340440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120203 PEPMASS=453.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120203 SCANS=17768 67.685043 2954.0 69.033958 13841.0 72.317497 2856.0 95.050133 15444.0 104.300194 3062.0 112.985649 124285.0 136.225494 3418.0 179.245728 3133.0 180.972565 22958.0 233.191956 3574.0 248.960571 49040.0 249.185608 3594.0 251.201431 12027.0 261.892242 3326.0 289.217194 45424.0 310.04538 2573.0 316.945831 3133.0 325.255432 15697.0 327.267487 9478.0 341.248596 14014.0 343.264679 93933.0 345.280304 20177.0 353.248901 16991.0 361.275604 3926.0 363.291016 52124.0 371.257996 10704.0 387.254791 4791.0 389.27002 21580.0 393.954834 2819.0 405.263824 4595.0 407.280579 1497755.0 464.9039 3581.0 657.107117 2784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120204 PEPMASS=431.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120204 SCANS=17769 51.398079 2912.0 53.0331 2673.0 74.250664 2667.0 80.187286 3309.0 82.383713 3359.0 140.830154 2983.0 157.945984 3398.0 157.988861 2935.0 178.99585 3786.0 189.443832 2717.0 351.52951 3715.0 355.262329 12375.0 356.268341 4073.0 377.2341 6132.0 395.241608 4410.0 431.275848 5949680.0 449.285736 73169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120205 PEPMASS=815.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120205 SCANS=17770 69.034187 121662.0 71.049896 6351.0 73.936546 4526.0 95.050194 112857.0 96.075539 5193.0 97.065697 9175.0 112.985512 24708.0 113.034698 4455.0 123.081848 6579.0 139.111816 4270.0 193.159958 25294.0 195.175217 18940.0 205.159775 21304.0 207.175278 24602.0 215.144501 23316.0 217.159943 11375.0 223.171143 7886.0 231.175262 11391.0 233.191574 41672.0 248.960358 7594.0 249.186295 36102.0 251.201614 99750.0 259.16983 5378.0 271.206909 10986.0 273.225006 4205.0 287.20163 10634.0 289.217621 255553.0 299.237946 9694.0 309.22464 7541.0 315.269806 7815.0 323.2388 29645.0 325.25415 124288.0 327.269348 56786.0 333.224487 6329.0 333.280762 4757.0 341.24881 86331.0 343.264282 552135.0 345.279572 71359.0 351.233704 17875.0 353.248596 70781.0 361.273499 19696.0 363.290558 214507.0 369.244934 11480.0 371.258575 56877.0 387.253815 33427.0 389.269196 139439.0 405.265533 34333.0 407.280548 8907258.0 408.283234 26412.0 409.444763 5966.0 475.268768 9934.0 543.254517 5940.0 611.237488 8255.0 684.53418 5445.0 815.572754 33990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120206 PEPMASS=817.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120206 SCANS=17771 57.07019 24265.0 57.437439 11941.0 59.049622 31249.0 65.039001 20951.0 67.054878 630853.0 69.070503 295525.0 71.0494 25354.0 73.064987 16492.0 79.05481 648330.0 81.070442 1482370.0 82.399384 13897.0 83.049873 183210.0 83.086067 490769.0 83.103668 15504.0 85.02832 17702.0 85.065369 394985.0 91.05471 558901.0 92.37989 14718.0 93.070328 1243122.0 95.04969 23350.0 95.08596 1531863.0 97.064667 65000.0 97.100967 83968.0 99.044502 327543.0 99.080803 49191.0 101.060066 557055.0 104.290367 17389.0 105.070168 1708465.0 107.085823 1627536.0 109.065163 133306.0 109.101471 720798.0 111.080292 26781.0 115.054268 20108.0 115.074867 18401.0 117.060829 17550.0 117.069962 317281.0 118.676224 12671.0 119.085709 1628193.0 121.064133 20975.0 121.101303 818631.0 123.080544 207487.0 123.116898 153425.0 127.07547 170873.0 129.069855 167480.0 130.077362 13328.0 131.085556 1034800.0 133.101166 1491215.0 135.080582 111507.0 135.116776 602404.0 137.095947 91717.0 137.132721 14864.0 139.074432 24869.0 141.070038 16950.0 141.090515 62918.0 142.077408 29755.0 143.08548 599004.0 144.092621 78085.0 145.101089 2179444.0 146.107895 16128.0 147.080109 30588.0 147.116699 1202557.0 149.096176 165402.0 149.132187 245900.0 151.111633 15454.0 153.090668 86908.0 155.085266 149308.0 156.092575 28217.0 157.101013 1106213.0 158.10849 30998.0 159.11673 1754071.0 160.124191 20589.0 161.095779 59314.0 161.132233 675939.0 163.111786 92611.0 163.1474 53631.0 165.090134 27792.0 167.10643 87926.0 169.100739 281079.0 170.108566 32992.0 171.116669 993567.0 172.124954 93388.0 173.095535 76196.0 173.132431 761239.0 175.111832 159167.0 175.147751 244961.0 177.090057 23708.0 177.126755 78199.0 179.088333 14460.0 179.105743 55856.0 181.100586 102485.0 181.121613 90839.0 183.116608 537667.0 184.124222 30155.0 185.096222 92760.0 185.132202 1180744.0 186.139923 76138.0 187.112274 104821.0 187.147797 422272.0 188.750351 13412.0 189.127136 83520.0 189.163879 111993.0 191.105545 58254.0 191.143356 15395.0 193.104324 15676.0 193.121841 129369.0 194.1082 28753.0 195.115967 131230.0 195.137192 73922.0 196.124039 64378.0 197.132462 319179.0 198.139374 66252.0 199.147842 1317942.0 200.154877 15241.0 201.127396 25607.0 201.163498 349019.0 203.142792 23823.0 205.121826 54446.0 207.116104 17764.0 207.137177 80799.0 209.110916 22253.0 209.132111 535228.0 209.15303 27573.0 210.139526 25741.0 211.147751 519632.0 212.155533 59237.0 213.125748 54526.0 213.163498 1621157.0 214.170883 50663.0 215.141617 48289.0 215.17923 310273.0 219.137405 24946.0 221.131393 24847.0 221.15303 82722.0 222.138306 15139.0 223.148209 139680.0 225.163437 285496.0 227.119278 21825.0 227.142227 348742.0 227.178665 824213.0 229.158554 136324.0 229.194656 63459.0 231.136642 25503.0 231.777176 13738.0 233.152878 69384.0 235.146759 50437.0 235.170334 26809.0 237.163406 201550.0 239.179047 916111.0 241.159927 103132.0 241.194611 355829.0 243.172226 40721.0 245.152863 401965.0 247.169159 317919.0 249.16124 32678.0 251.178482 29907.0 253.194595 70866.0 254.202316 673630.0 255.175232 63707.0 255.209732 198440.0 259.168396 210263.0 259.975342 14427.0 261.184814 277351.0 263.178497 63660.0 265.194 15897.0 267.175232 16284.0 267.210571 29363.0 269.190826 17404.0 271.167755 21599.0 272.17868 17102.0 273.184845 309722.0 277.191986 22982.0 279.210907 14843.0 281.188141 24267.0 285.182983 32980.0 287.201202 98910.0 293.224976 66419.0 295.205902 38259.0 295.240479 78791.0 299.199677 81897.0 301.215179 57449.0 309.21933 17933.0 309.256683 25957.0 313.214874 169864.0 319.24176 326503.0 337.251953 590792.0 340.237671 17900.0 355.262512 11969019.0 373.273132 10412250.0 391.283203 279786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120207 PEPMASS=817.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120207 SCANS=17772 59.049782 34705.0 65.039177 13237.0 67.054588 323511.0 67.058662 11099.0 69.070213 140429.0 69.074074 6115.0 71.049492 21087.0 73.937172 5397.0 79.054459 295209.0 81.070084 656337.0 82.382584 5610.0 83.049294 96830.0 83.085739 197717.0 85.064972 169336.0 85.070793 6997.0 91.054298 293997.0 93.069923 579003.0 95.085548 646289.0 97.065002 34620.0 97.101418 22753.0 99.044029 153516.0 99.080544 21296.0 101.059669 241974.0 101.066933 8092.0 103.054512 7368.0 105.069817 766128.0 107.085449 730726.0 109.064743 54778.0 109.101089 319819.0 109.109596 11565.0 111.080276 13140.0 115.054024 7586.0 117.069794 144825.0 119.085426 755453.0 121.064758 12372.0 121.101097 354706.0 123.080254 113854.0 123.116867 73876.0 127.075073 77855.0 128.062653 21625.0 129.06958 76427.0 130.077774 12205.0 131.08548 462990.0 133.101089 642873.0 135.07048 7326.0 135.080292 56137.0 135.116669 232948.0 137.096237 46374.0 139.075012 6363.0 141.06958 10128.0 141.090836 30099.0 142.07785 23752.0 143.085464 261374.0 144.093628 30965.0 145.101059 909089.0 146.109573 8764.0 147.080429 24484.0 147.116653 550258.0 149.095917 95129.0 149.132584 97235.0 151.111328 8875.0 153.091019 35434.0 155.085205 55910.0 156.093491 21527.0 157.101105 466809.0 158.109222 25953.0 159.116653 791028.0 160.124542 10090.0 161.096588 11318.0 161.132355 303841.0 163.111389 43868.0 163.148026 35849.0 165.091217 11230.0 167.086502 9108.0 167.106522 43377.0 169.100937 133948.0 170.109085 28645.0 171.116562 420449.0 172.124557 36446.0 173.096039 25920.0 173.132309 331558.0 173.149384 11306.0 175.111404 67266.0 175.147736 106567.0 177.090881 9459.0 177.127457 33887.0 179.107117 23791.0 181.101151 38124.0 181.122025 47401.0 183.116653 244652.0 184.124573 22794.0 185.095505 33859.0 185.132385 493440.0 186.140335 11406.0 187.112076 39334.0 187.14798 208676.0 189.127045 37124.0 189.163345 44618.0 191.106735 38915.0 193.103622 8068.0 193.122299 61138.0 194.109299 8597.0 195.116928 51624.0 195.137894 29850.0 196.124603 34559.0 197.132507 129857.0 198.14035 30085.0 199.113876 23160.0 199.147858 563953.0 200.155991 25112.0 201.128738 12119.0 201.163788 145837.0 203.142792 11750.0 205.122131 22764.0 207.117706 14092.0 207.138168 38694.0 208.124496 6717.0 209.13208 217675.0 209.151901 15505.0 210.140427 12016.0 211.147873 238817.0 211.170898 9025.0 212.156052 28546.0 213.126495 23854.0 213.163559 666466.0 214.171127 7970.0 215.142166 25988.0 215.179443 137458.0 219.137833 19876.0 221.132797 9001.0 221.154129 35659.0 222.1418 10634.0 223.147827 54953.0 225.163101 124909.0 227.142746 173730.0 227.179169 342667.0 229.158081 50793.0 229.19281 18135.0 231.17424 8837.0 233.153366 22003.0 235.146774 13140.0 235.170609 9519.0 237.163284 95874.0 239.179062 387871.0 241.158722 47390.0 241.19458 171989.0 243.174362 23197.0 245.153015 176144.0 247.169113 138726.0 249.162003 21525.0 251.179382 25695.0 253.194763 32189.0 254.202393 297864.0 255.174301 31231.0 255.210236 93118.0 259.168396 87444.0 261.184601 118793.0 263.178528 33066.0 265.195862 11788.0 267.176147 6436.0 267.210266 22173.0 273.184204 120767.0 277.193817 22336.0 279.208984 6395.0 281.192047 9116.0 282.818512 5537.0 285.182678 22931.0 286.190979 7171.0 287.199677 41080.0 293.226501 21764.0 295.207947 15612.0 295.241302 37496.0 299.19931 53543.0 301.215912 23405.0 303.375183 11619.0 303.411652 11471.0 309.25824 27057.0 313.215149 71616.0 319.242004 165503.0 327.233368 6072.0 337.251801 271510.0 340.236816 5371.0 355.262482 5487684.0 373.27298 4663760.0 391.283081 124451.0 799.575134 8357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120208 PEPMASS=815.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120208 SCANS=17773 66.34333 8279.0 66.753571 7715.0 67.167068 8111.0 69.034363 166918.0 71.049957 8572.0 82.412048 6733.0 83.049873 6430.0 85.011429 6598.0 95.050179 149032.0 97.066254 9386.0 111.066841 7014.0 123.081612 14900.0 129.801071 6690.0 170.038498 6293.0 193.159531 37619.0 195.175186 38927.0 203.14476 8202.0 204.299316 6651.0 205.158966 48085.0 207.175171 35412.0 208.28331 37442.0 215.143173 13389.0 217.159286 27477.0 223.170486 10728.0 231.174667 12452.0 233.190186 52603.0 233.30838 6801.0 249.185318 49092.0 249.333969 6422.0 251.201172 161441.0 269.193695 9044.0 271.206512 32220.0 273.223785 6948.0 287.20285 27376.0 289.217346 424859.0 299.238647 8201.0 313.25354 9400.0 315.270538 9786.0 323.237793 47139.0 325.254059 169345.0 327.26944 95907.0 335.238007 7009.0 341.248077 134920.0 343.264252 795744.0 345.279144 128491.0 351.231812 12565.0 353.247833 108536.0 357.242157 7513.0 358.164642 7091.0 358.216705 7735.0 361.275574 28414.0 363.290771 326048.0 363.342743 12899.0 369.245178 25269.0 371.260529 99126.0 387.254242 42092.0 389.269653 209139.0 405.265045 72144.0 407.280487 13138850.0 408.28241 16302.0 815.564758 66189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120209 PEPMASS=426.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120209 SCANS=17774 55.054958 54719.0 67.054764 53617.0 69.070518 26131.0 73.955757 6959.0 79.054733 63211.0 81.070503 135535.0 83.049713 11452.0 83.08625 51576.0 85.065262 35020.0 91.054848 61863.0 93.070374 121016.0 95.085991 148045.0 99.044617 13178.0 101.060143 49493.0 105.070251 158646.0 107.085831 169096.0 109.065048 14734.0 109.101562 63695.0 117.070053 25765.0 119.085709 163349.0 121.101387 73620.0 123.080566 13549.0 123.11721 10032.0 123.925179 6231.0 129.069763 10265.0 131.085587 91171.0 133.101196 117997.0 135.116821 43718.0 137.096527 9467.0 143.085648 63497.0 145.101089 209099.0 147.116745 121411.0 149.095825 8368.0 149.132111 27230.0 157.101059 101063.0 159.101959 7924.0 159.116867 171887.0 161.132523 62070.0 163.11203 6745.0 163.148438 8649.0 164.024414 7713.0 169.100891 31209.0 171.11647 81819.0 173.133102 53551.0 174.179337 8220.0 175.111481 11570.0 175.14827 14281.0 183.116669 38198.0 185.097855 7082.0 185.132538 109489.0 186.139969 10240.0 187.147888 40053.0 189.163727 7987.0 196.124252 7464.0 197.132324 28295.0 199.14801 97888.0 201.164093 28952.0 209.131592 54408.0 211.1474 45260.0 213.163345 161912.0 215.178833 25239.0 220.124115 7521.0 225.163757 32707.0 227.142029 32219.0 227.179214 69156.0 229.156906 8098.0 237.163589 10571.0 239.179031 108197.0 241.193588 25116.0 243.173798 10792.0 245.152496 40416.0 247.169113 14377.0 254.202026 76024.0 259.168427 12403.0 261.184509 12567.0 273.184204 24910.0 285.182068 7051.0 313.215607 7880.0 319.242065 40135.0 337.253021 88578.0 355.262451 1192956.0 373.273254 669720.0 378.558685 8483.0 379.671265 7140.0 391.283539 34717.0 408.171509 10573.0 426.181061 46369.0 426.320221 30998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120210 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120210 SCANS=17775 53.039051 3779.0 55.054729 33573.0 56.47887 2431.0 57.070358 3101.0 58.49369 2282.0 59.049511 3165.0 67.054573 76873.0 69.070343 21294.0 71.0495 3584.0 75.514954 3119.0 79.054482 55618.0 81.064796 5401.0 81.070091 125205.0 82.377243 3007.0 83.04924 6685.0 83.085564 24470.0 85.064941 15717.0 91.054398 56324.0 93.069946 105225.0 95.085564 108179.0 99.043961 17441.0 101.059837 23518.0 105.069817 155641.0 105.976044 2974.0 107.085388 126490.0 109.06456 5450.0 109.10112 63744.0 117.069908 25320.0 119.085449 136325.0 121.101227 56525.0 123.080101 6099.0 123.11631 11309.0 127.065521 3434.0 127.075493 4264.0 129.069458 13576.0 131.08551 66047.0 131.588623 2619.0 133.101059 113768.0 135.079681 3431.0 135.116745 42035.0 137.096191 3621.0 142.077438 3578.0 143.085571 40451.0 144.092728 3676.0 145.101044 133804.0 147.116745 114115.0 149.0233 14021.0 149.096298 6447.0 149.132431 26510.0 155.085297 11134.0 156.092789 4823.0 157.101196 65239.0 159.116653 116376.0 161.093872 3101.0 161.132431 50095.0 163.111801 3856.0 163.147842 15361.0 167.107315 3738.0 169.100555 16860.0 171.116806 57400.0 173.132446 36345.0 175.112 6786.0 175.148102 17240.0 183.116501 20286.0 185.095856 4162.0 185.132187 43995.0 187.110489 2919.0 187.148224 22240.0 189.125961 4134.0 189.163742 10128.0 191.106522 14723.0 193.121948 20084.0 195.11618 5444.0 197.132294 14172.0 198.139374 4318.0 199.147766 60473.0 201.163452 17266.0 205.121902 5602.0 207.137939 12022.0 209.131912 16125.0 211.147659 13385.0 213.163467 109238.0 215.178482 18107.0 223.147369 5581.0 225.163208 13361.0 227.142548 12613.0 227.178909 25856.0 231.172867 4057.0 233.151917 3962.0 239.179672 23640.0 241.195663 21035.0 245.152527 27907.0 247.169189 13735.0 253.194061 5533.0 254.202713 6373.0 255.209656 4780.0 259.168976 17037.0 261.183197 4524.0 273.185547 11632.0 287.938477 2644.0 309.257202 37429.0 313.21405 6348.0 319.241791 16544.0 327.267609 6450.0 337.251984 73865.0 355.262512 831594.0 373.273193 124092.0 391.204712 6557.0 391.282715 33544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120211 PEPMASS=413.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dichlorophenyl)sulfonyl]methylamino}-1-(2-1,2,3,4-tetrahydroisoquinol yl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cc(Cl)ccc1Cl INCHI=InChI=1S/C18H18Cl2N2O3S/c1-21(26(24,25)17-10-15(19)6-7-16(17)20)12-18(23)22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10H,8-9,11-12H2,1H3 INCHIAUX=WULPIXWTBIBZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120211 SCANS=17776 53.002731 22380.0 54.333641 3523.0 55.018379 8709.0 60.98423 20443.0 61.992119 26940.0 62.96357 288223.0 63.594501 3497.0 66.742538 4038.0 68.99736 18999.0 72.984261 6491.0 79.017929 43536.0 84.984047 2452393.0 85.991829 45034.0 86.963333 53849.0 88.978928 97167.0 91.054161 7331.0 92.376266 4759.0 98.99955 37541.0 104.062103 4222.0 105.069733 81015.0 106.944649 6180.0 108.011726 4600.0 108.983727 89953.0 112.9786 340444.0 113.986656 65036.0 115.054199 25551.0 116.061867 9471.0 116.973961 7687.0 117.057114 15427.0 117.069778 89203.0 119.085442 29177.0 119.95253 6600.0 120.960411 1218009.0 123.707626 4046.0 126.994293 340177.0 128.002075 494599.0 130.064743 52440.0 131.073029 7439.0 131.996902 50484.0 132.08049 399122.0 132.960327 52428.0 134.096146 495525.0 141.98175 4472.0 143.588654 4051.0 144.960007 207885.0 145.004761 97519.0 145.088425 74413.0 145.976044 4290.0 146.095947 57474.0 148.955276 55561.0 152.932632 9388.0 155.000702 27817.0 158.975739 65850.0 160.075256 93595.0 160.955231 249154.0 160.97049 8192.0 162.970856 167754.0 164.932343 201202.0 168.020844 21064.0 172.966492 3398490.0 173.557343 4881.0 173.963531 22577.0 178.965607 32277.0 185.986832 9051.0 192.927383 5761.0 203.117569 9076.0 208.922043 4771097.0 226.932678 93157.0 244.943802 31989.0 249.948578 75603.0 251.96402 3697575.0 253.003204 5127.0 267.078918 43238.0 267.96051 4339.0 342.01059 73283.0 370.005432 829522.0 385.050354 14744.0 413.047485 3426065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120212 PEPMASS=435.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dichlorophenyl)sulfonyl]methylamino}-1-(2-1,2,3,4-tetrahydroisoquinol yl)ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cc(Cl)ccc1Cl INCHI=InChI=1S/C18H18Cl2N2O3S/c1-21(26(24,25)17-10-15(19)6-7-16(17)20)12-18(23)22-9-8-13-4-2-3-5-14(13)11-22/h2-7,10H,8-9,11-12H2,1H3 INCHIAUX=WULPIXWTBIBZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120212 SCANS=17777 60.03627 2857.0 62.039028 2423.0 69.451103 3085.0 85.62886 2585.0 90.548431 3370.0 104.28437 3118.0 105.069847 3969.0 193.224976 3475.0 211.084351 7623.0 216.213089 3091.0 220.459137 3122.0 330.093811 29492.0 435.02951 6386285.0 453.039062 7251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120213 PEPMASS=409.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(2,5-dimethylindol-3-yl)ethyl][(4-methoxynaphthyl)sulfonyl]amine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c2ccccc12 INCHI=InChI=1S/C23H24N2O3S/c1-15-8-9-21-20(14-15)17(16(2)25-21)12-13-24-29(26,27)23-11-10-22(28-3)18-6-4-5-7-19(18)23/h4-11,14,24-25H,12-13H2,1-3H3 INCHIAUX=BXKYIPDXFXQNPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120213 SCANS=17778 53.93758 3260.0 65.903191 2936.0 91.054619 24065.0 103.054359 7688.0 105.070198 14753.0 115.05439 12874.0 117.06942 4750.0 118.646713 3888.0 121.01088 5911.0 128.061417 5571.0 129.069763 21140.0 130.06543 31882.0 130.074829 3933.0 131.073059 50163.0 131.085495 104459.0 136.203842 3742.0 142.041428 8279.0 143.073227 7917.0 144.080597 74735.0 145.064804 20177.0 145.088593 22515.0 145.101151 42604.0 146.036118 5480.0 146.096329 5972.0 149.006149 23149.0 155.085693 44125.0 156.080673 141290.0 157.088593 2173396.0 157.963409 4700.0 158.096344 489704.0 159.10289 189796.0 170.096344 23837.0 171.104889 30124.0 171.526642 5547.0 172.111969 7724552.0 173.059479 78072.0 175.075333 68661.0 179.01535 12264.0 187.122925 20047.0 188.129898 5396.0 203.042526 3446.0 221.026169 6293.0 251.084946 4938.0 276.976807 3234.0 392.130646 5594.0 409.046692 34235.0 409.157227 36751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120214 PEPMASS=431.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(2,5-dimethylindol-3-yl)ethyl][(4-methoxynaphthyl)sulfonyl]amine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c2ccccc12 INCHI=InChI=1S/C23H24N2O3S/c1-15-8-9-21-20(14-15)17(16(2)25-21)12-13-24-29(26,27)23-11-10-22(28-3)18-6-4-5-7-19(18)23/h4-11,14,24-25H,12-13H2,1-3H3 INCHIAUX=BXKYIPDXFXQNPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120214 SCANS=17779 51.244362 2257.0 71.097443 2411.0 90.976784 4934.0 96.000107 2459.0 154.461456 2684.0 157.088516 10898.0 157.226639 2547.0 172.112137 23394.0 260.035492 3651.0 389.937439 3012.0 412.218536 3680.0 431.139587 1615040.0 444.923859 2690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120215 PEPMASS=453.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[2-(2,5-dimethylindol-3-yl)ethyl][(4-methoxynaphthyl)sulfonyl]amine CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c2ccccc12 INCHI=InChI=1S/C23H24N2O3S/c1-15-8-9-21-20(14-15)17(16(2)25-21)12-13-24-29(26,27)23-11-10-22(28-3)18-6-4-5-7-19(18)23/h4-11,14,24-25H,12-13H2,1-3H3 INCHIAUX=BXKYIPDXFXQNPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120215 SCANS=17780 63.96228 17305.0 66.746201 3056.0 76.828682 2424.0 77.965393 21329.0 79.957382 14882.0 81.779449 2503.0 92.382339 3397.0 92.995934 4464.0 103.036682 2789.0 112.985687 79541.0 143.050537 14976.0 149.977936 3094.0 151.375244 2279.0 157.053192 196635.0 158.037247 25989.0 170.06163 10198.0 180.97377 14667.0 195.193069 2676.0 202.182083 2724.0 208.791412 11121.0 221.014755 151969.0 234.023514 10656.0 236.038528 237158.0 248.961029 27262.0 266.987823 5582.0 316.983765 4372.0 331.089294 2757.0 336.002075 2820.0 356.263672 2644.0 366.982239 9169.0 407.143677 211087.0 408.815948 3057.0 432.973389 10757.0 452.980042 21397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120216 PEPMASS=407.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[2-(2,5-dimethylindol-3-yl)ethyl][(4-methoxynaphthyl)sulfonyl]amine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c2ccccc12 INCHI=InChI=1S/C23H24N2O3S/c1-15-8-9-21-20(14-15)17(16(2)25-21)12-13-24-29(26,27)23-11-10-22(28-3)18-6-4-5-7-19(18)23/h4-11,14,24-25H,12-13H2,1-3H3 INCHIAUX=BXKYIPDXFXQNPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120216 SCANS=17781 57.609852 3774.0 63.962078 88180.0 64.663338 2988.0 64.969582 4714.0 68.995567 3813.0 71.001694 2740.0 77.960358 5925.0 77.965317 150128.0 77.973083 4573.0 78.608681 2922.0 79.952423 4974.0 79.957153 80092.0 82.403801 3093.0 84.509087 3327.0 92.995697 35571.0 103.992081 3309.0 104.29631 3598.0 106.158073 3192.0 106.980659 3290.0 130.992859 3060.0 132.032928 13519.0 136.219604 3887.0 142.992828 6001.0 143.050339 73017.0 145.02951 21554.0 154.992523 4929.0 157.053436 1347699.0 158.023849 4134.0 158.037399 119457.0 168.989594 4641.0 170.061493 85817.0 180.9897 13484.0 192.988602 6107.0 201.028214 69037.0 204.989243 12997.0 207.0121 4849.0 208.983261 5972.0 221.015091 1155656.0 234.023758 79933.0 236.039078 3110115.0 242.986847 24764.0 254.987152 5787.0 273.229401 4102.0 292.984283 3788.0 316.982605 6417.0 318.395721 3334.0 320.978424 3533.0 340.984711 4526.0 342.980072 77059.0 366.978271 25230.0 386.975708 21332.0 406.980682 34625.0 407.143982 1103832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120217 PEPMASS=402.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-4-bromo-3-phenylpyrazolyl 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)n2nc(-c3ccccc3)c(Br)c2N)cc1OC INCHI=InChI=1S/C18H16BrN3O3/c1-24-13-9-8-12(10-14(13)25-2)18(23)22-17(20)15(19)16(21-22)11-6-4-3-5-7-11/h3-10H,20H2,1-2H3 INCHIAUX=RCMOZWIDDIEOMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120217 SCANS=17782 51.023479 4263.0 53.03912 65925.0 55.018311 4591.0 65.039001 16751.0 66.046898 43591.0 66.739418 2615.0 68.997566 13522.0 69.033813 12074.0 71.068352 2368.0 72.313683 2342.0 75.044609 2661.0 77.038803 12126.0 79.018242 4068.0 79.054604 124398.0 81.033707 13165.0 81.070389 20214.0 82.041634 4626.0 82.394836 3131.0 84.960907 2533.0 91.054314 6552.0 92.025902 11388.0 94.041473 88390.0 94.546448 2911.0 95.04937 18815.0 98.036453 16285.0 105.033417 17130.0 105.044891 3520.0 107.013062 3585.0 107.049118 14535.0 109.028763 29249.0 109.064888 64715.0 111.00779 18027.0 121.028542 19250.0 122.026627 4855.0 122.036247 89227.0 126.031113 40575.0 135.043427 3639.0 137.023865 2976.0 141.054443 4357.0 154.026093 6659.0 155.070297 66601.0 163.881424 2932.0 165.054672 1799777.0 211.576813 3563.0 229.348434 2547.0 266.97113 2947.0 379.088898 2636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120218 PEPMASS=424.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-amino-4-bromo-3-phenylpyrazolyl 3,4-dimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)n2nc(-c3ccccc3)c(Br)c2N)cc1OC INCHI=InChI=1S/C18H16BrN3O3/c1-24-13-9-8-12(10-14(13)25-2)18(23)22-17(20)15(19)16(21-22)11-6-4-3-5-7-11/h3-10H,20H2,1-2H3 INCHIAUX=RCMOZWIDDIEOMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120218 SCANS=17783 65.452309 2437.0 87.26284 2269.0 92.373901 3058.0 104.283043 3504.0 136.20462 2648.0 165.055008 2710.0 245.08017 4770.0 271.923737 2530.0 276.390137 2311.0 280.708038 2484.0 423.011719 4869.0 424.026093 116283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120219 PEPMASS=435.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3 INCHIAUX=PVAMXWLZJKTXFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120219 SCANS=17784 51.396549 2277.0 59.013439 4497.0 66.461327 2567.0 68.848419 2464.0 69.034142 4412.0 93.034309 12430.0 95.013809 41110.0 106.042664 2775.0 118.640259 2838.0 121.02951 19532.0 121.066078 6149.0 122.037209 56011.0 123.044991 15788.0 135.081177 3322.0 146.96077 11429.0 149.097336 13341.0 213.092514 6132.0 221.154434 39144.0 225.092789 24411.0 226.099487 5166.0 238.176651 2767.0 247.170074 53841.0 249.186188 3754.0 261.889801 6636.0 263.1651 74592.0 281.17511 34898.0 297.220917 3539.0 301.217682 4704.0 304.9151 5587.0 307.205658 4227.0 309.18634 3256.0 309.222382 5362.0 313.213837 3172.0 315.234192 3835.0 323.202972 11504.0 325.179871 4608.0 325.217804 49603.0 327.233215 47934.0 337.181305 150446.0 338.187866 14499.0 343.228302 28473.0 345.206116 17282.0 345.246429 3806.0 351.197327 18499.0 353.21225 501211.0 356.198761 10844.0 371.222931 1378182.0 389.233673 408884.0 389.293182 4422.0 435.2388 80386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120220 PEPMASS=373.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3 INCHIAUX=PVAMXWLZJKTXFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120220 SCANS=17785 53.03894 13929.0 55.018101 14652.0 55.054691 35641.0 57.033699 6653.0 59.049129 3477.0 64.518852 3978.0 65.038551 23562.0 67.054604 213656.0 69.033813 31409.0 69.070251 57510.0 70.76226 3678.0 71.049393 12065.0 79.054428 299844.0 81.028847 3582.0 81.033669 52712.0 81.070068 371264.0 81.667923 4168.0 83.049149 36940.0 83.085693 36840.0 85.028587 32686.0 85.064774 7283.0 87.043404 4004.0 91.054291 410350.0 92.355988 4461.0 92.362808 3176.0 93.069923 493211.0 95.049263 56797.0 95.085564 348659.0 97.028412 5365.0 97.064827 54075.0 103.053703 20374.0 104.061607 3652.0 105.032753 20347.0 105.069794 552528.0 107.049271 33865.0 107.085388 372469.0 109.028343 30118.0 109.064758 66154.0 109.093277 5272.0 109.101051 115283.0 111.043533 24012.0 111.079987 28006.0 113.059578 3896.0 115.054192 32937.0 116.061447 17938.0 117.06974 220862.0 119.048431 14926.0 119.085457 367113.0 121.055222 5815.0 121.064613 115745.0 121.101089 192568.0 123.043259 20439.0 123.071114 3594.0 123.080261 66992.0 123.11628 18449.0 125.02285 24456.0 125.059647 43248.0 125.095787 5824.0 127.038727 26950.0 127.074593 3704.0 128.061768 46857.0 128.766815 3969.0 129.069687 202732.0 130.077667 29096.0 131.085434 462488.0 133.064713 34279.0 133.101059 338881.0 135.080566 60472.0 135.105667 6340.0 135.116714 160365.0 137.059601 31338.0 137.095352 24654.0 139.038452 21101.0 139.074982 39139.0 141.056442 5147.0 141.069855 68025.0 142.077652 69241.0 143.08551 292059.0 144.093384 35732.0 145.065475 28153.0 145.101074 402450.0 146.108398 4915.0 147.080215 58561.0 147.116669 192178.0 149.058868 20878.0 149.096008 27797.0 149.132233 61275.0 150.231216 3266.0 151.074493 24378.0 151.110672 16882.0 153.053879 26641.0 153.069305 14930.0 154.077255 19136.0 155.085281 192317.0 156.093079 31851.0 157.064301 18554.0 157.101044 268304.0 158.108078 13446.0 159.080627 63011.0 159.116699 373136.0 160.124069 3534.0 161.058716 6271.0 161.096558 44981.0 161.132217 162516.0 163.075027 43977.0 163.111649 45835.0 165.07016 26472.0 165.090134 15850.0 165.124924 3602.0 166.077057 16898.0 167.070038 5305.0 167.085327 67591.0 168.093414 45778.0 169.100967 164402.0 170.108063 19949.0 171.081711 35181.0 171.099258 6401.0 171.116562 176758.0 172.123779 7174.0 173.059845 4516.0 173.096619 41911.0 173.112137 3929.0 173.115936 4933.0 173.132187 106182.0 175.075226 56442.0 175.111145 19838.0 175.147919 30350.0 177.074417 4366.0 177.09079 79996.0 177.126877 7094.0 178.076736 6454.0 179.0858 28378.0 180.091995 20230.0 181.083405 4764.0 181.100983 115441.0 182.109039 27843.0 183.080322 14371.0 183.116699 176558.0 184.12381 7053.0 185.095718 36362.0 185.132309 214969.0 186.139984 4934.0 187.074646 17408.0 187.111176 26361.0 187.14772 64733.0 189.09021 33289.0 189.126648 4985.0 189.162369 6813.0 190.096802 5583.0 191.086349 4034.0 191.106476 14687.0 192.092621 4758.0 193.085876 5379.0 193.100494 48363.0 193.119812 7290.0 194.108612 21270.0 195.081375 6746.0 195.098022 4966.0 195.116653 122336.0 196.123337 6081.0 197.095398 20827.0 197.132248 126505.0 198.140854 7201.0 199.074478 4926.0 199.113098 27580.0 199.147675 119937.0 200.155548 6852.0 201.090286 17036.0 201.126984 29292.0 201.163483 27429.0 203.107086 36233.0 203.142731 36550.0 203.178711 5448.0 205.101913 5641.0 205.120987 5976.0 205.15889 4004.0 206.108627 15646.0 207.116959 50781.0 208.123901 6138.0 209.095383 23946.0 209.132217 115256.0 210.139313 5651.0 211.111664 38147.0 211.1474 117650.0 213.091492 5046.0 213.126862 40129.0 213.163437 59009.0 215.105423 21111.0 215.141953 24491.0 215.179214 79088.0 217.10022 4469.0 217.121368 20206.0 217.157928 24564.0 219.116257 16717.0 219.137512 4384.0 220.123779 17415.0 221.132812 55859.0 222.105438 6122.0 222.1371 7209.0 223.112183 12076.0 223.147598 54455.0 224.156403 6500.0 225.127136 17964.0 225.163956 37287.0 227.105957 55363.0 227.141373 27271.0 227.178741 12181.0 229.122406 57741.0 229.157272 14031.0 229.194519 18623.0 231.137024 15188.0 231.173172 5558.0 233.131058 14310.0 234.140152 5363.0 235.14801 74837.0 235.386841 3813.0 236.156036 4783.0 237.126358 20401.0 237.162064 29840.0 238.172256 5463.0 239.141785 4020.0 239.153625 4004.0 239.178864 46499.0 241.122391 26125.0 243.137573 26276.0 245.132446 5174.0 247.129593 4009.0 247.150284 4375.0 248.153259 5953.0 249.127747 5534.0 249.162842 47331.0 250.169449 4321.0 251.178925 65165.0 253.122849 4855.0 253.160324 7669.0 253.194183 41365.0 255.137863 55150.0 257.153595 13413.0 261.163361 16067.0 263.142334 15592.0 263.178497 32294.0 265.194275 19629.0 267.141907 5104.0 267.173279 36780.0 267.206909 8593.0 269.152863 17747.0 269.187744 6921.0 271.204712 13714.0 273.147461 26651.0 275.178711 5971.0 277.194 64669.0 279.175415 4734.0 281.154358 40990.0 281.18866 6442.0 281.224609 8565.0 285.18454 16628.0 287.164734 4404.0 291.175018 7825.0 291.210022 107318.0 293.189301 7750.0 293.225281 15002.0 294.956635 5698.0 295.168396 20548.0 295.204956 37633.0 297.183411 4412.0 301.193451 21113.0 307.205414 4220.0 309.184692 14989.0 309.22049 266387.0 311.199493 21033.0 311.23468 4897.0 313.215546 6980.0 319.204742 129212.0 327.232147 35535.0 337.215454 940593.0 355.226074 934980.0 373.236633 1475362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120221 PEPMASS=413.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3 INCHIAUX=PVAMXWLZJKTXFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120221 SCANS=17786 56.965248 24551.0 57.36132 3486.0 67.054657 6361.0 79.054626 7347.0 81.070213 13891.0 82.38369 3634.0 91.054611 6558.0 93.069969 12919.0 95.085693 14762.0 104.261177 3544.0 105.07003 5492.0 107.085419 22250.0 119.085693 12618.0 133.10173 5002.0 135.117157 7014.0 147.116577 4622.0 149.021027 32728.0 159.117462 4269.0 161.13237 4224.0 351.228607 33366.0 364.49408 3239.0 374.202423 6252.0 377.208191 36288.0 383.203766 3680.0 383.700989 4291.0 392.707672 4444.0 395.218781 1548636.0 412.185669 4005.0 413.229187 2517867.0 431.239655 161123.0 436.244507 18027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120222 PEPMASS=389.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3 INCHIAUX=PVAMXWLZJKTXFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120222 SCANS=17787 50.434212 2892.0 57.034031 5531.0 57.411861 3348.0 58.396519 3617.0 59.013401 67403.0 60.992771 6868.0 65.039291 4109.0 66.641144 4017.0 67.018623 3390.0 68.997772 4523.0 69.034172 59302.0 69.344856 2967.0 79.054962 5371.0 80.357582 3958.0 81.034409 3472.0 82.395721 3294.0 83.050049 15805.0 85.029259 5370.0 85.065758 5833.0 87.045174 21746.0 88.855209 3427.0 93.03437 34127.0 95.013832 219023.0 95.020668 7649.0 95.050209 19553.0 97.029549 1346231.0 97.065857 27919.0 107.050148 4060.0 108.021873 4209.0 109.066078 7526.0 111.080948 3468.0 111.799454 3356.0 121.029579 41795.0 121.065971 40154.0 122.037407 126623.0 123.045387 35547.0 123.081383 5196.0 135.081818 28839.0 139.040161 192085.0 149.060959 14258.0 149.097214 20395.0 151.07692 4773.0 159.081085 3976.0 171.08223 4225.0 175.113602 3571.0 181.123566 4878.0 211.077332 13084.0 213.092178 42906.0 217.160049 4734.0 219.139084 7705.0 221.154785 327019.0 225.092209 129582.0 226.099884 30605.0 229.159393 35053.0 233.154968 5210.0 237.186401 18701.0 245.154678 66107.0 247.17041 640283.0 249.186172 24723.0 261.14917 13642.0 263.165344 478250.0 265.145142 3278.0 269.192932 4076.0 275.201843 6979.0 281.175629 241891.0 283.208405 5405.0 285.188446 3378.0 285.223175 13426.0 293.190643 7112.0 295.170258 3738.0 295.206268 6309.0 297.221008 31020.0 299.202179 25436.0 299.237976 15698.0 301.217102 27640.0 307.207001 16491.0 309.187317 6566.0 309.222382 29008.0 311.201874 12831.0 312.202454 3702.0 313.179779 3719.0 313.216888 23695.0 315.233765 61111.0 317.250336 5749.0 321.183411 5886.0 323.163391 13097.0 323.202271 24280.0 325.179718 19335.0 325.217712 139463.0 327.192261 7711.0 327.233154 147428.0 329.212982 6442.0 331.228302 16548.0 337.181244 410402.0 338.187805 45355.0 343.228607 76721.0 345.206268 133404.0 345.244995 106656.0 351.197601 50042.0 353.212433 1094141.0 356.19873 14425.0 359.223785 15776.0 361.235809 13829.0 370.176331 5509.0 371.223053 2487554.0 389.233673 2025947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120223 PEPMASS=275.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methysticin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccc3c(c2)OCO3)C1 INCHI=InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m1/s1 INCHIAUX=GTEXBOVBADJOQH-JRBALWBOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120223 SCANS=17788 53.03904 13732.0 55.018341 15098.0 61.028568 4384.0 64.433777 2510.0 68.997337 50651.0 70.065292 5306.0 71.012802 3303.0 88.075706 3641.0 94.041367 40073.0 95.049217 4736.0 99.044037 5988.0 103.054047 591810.0 109.064629 69347.0 113.989433 3229.0 115.054024 58397.0 115.062714 5025.0 117.033501 72062.0 117.06974 5777.0 127.038162 3383.0 128.061829 17929.0 129.069427 37997.0 131.049011 58944.0 135.043823 53064.0 136.213303 3065.0 139.054031 106678.0 140.061661 3769.0 141.069672 170479.0 143.048798 43740.0 145.06456 22945.0 156.056808 5443.0 157.064468 59472.0 158.525925 3162.0 159.043839 3079906.0 159.563339 3476.0 160.051834 3834.0 167.048721 100967.0 168.056992 15076.0 169.064331 74800.0 171.043777 17350.0 171.079956 45138.0 172.052307 4323.0 173.059219 88679.0 174.06839 3010.0 175.038956 4543.0 175.075165 12002.0 184.051376 22123.0 185.059387 52193.0 186.066498 5435.0 187.075623 12342.0 188.04686 18624.0 195.043259 27342.0 197.059418 74382.0 198.066879 19175.0 199.07489 102486.0 201.054199 68222.0 212.046204 4630.0 213.05394 31292.0 214.061737 4780.0 215.069229 24156.0 216.076767 4000.0 224.046356 5066.0 225.053879 118435.0 227.069855 56773.0 229.08519 52568.0 231.100998 17536.0 233.080444 29499.0 239.069305 33146.0 243.064667 141232.0 257.079956 83622.0 264.182648 3029.0 275.090546 93787.0 275.161926 3869.0 275.276093 33671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120224 PEPMASS=297.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methysticin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccc3c(c2)OCO3)C1 INCHI=InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m1/s1 INCHIAUX=GTEXBOVBADJOQH-JRBALWBOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120224 SCANS=17789 56.20079 2008.0 70.010246 1897.0 70.985939 2231.0 71.038353 2172.0 84.959961 2706.0 92.3731 2412.0 104.282272 3092.0 179.979614 2402.0 210.412628 3125.0 297.072601 524746.0 315.082672 17325.0 338.098846 10601.0 453.383881 2488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120225 PEPMASS=257.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methysticin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)OC(C=Cc2ccc3c(c2)OCO3)C1 INCHI=InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+/t11-/m1/s1 INCHIAUX=GTEXBOVBADJOQH-JRBALWBOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120225 SCANS=17790 53.038891 4563.0 55.018291 208300.0 56.965248 4134.0 60.838871 3581.0 66.74218 4077.0 68.997551 4299.0 85.028503 50730.0 88.558037 3249.0 88.919037 3045.0 92.025574 6164.0 96.058228 3253.0 103.054131 28318.0 104.282516 3598.0 108.056976 5029.0 115.054314 49371.0 116.061073 3682.0 117.069511 3609.0 118.651573 3686.0 120.727898 2922.0 125.059509 4471.0 127.053787 4039.0 128.061935 93189.0 129.069321 35684.0 131.049179 14091.0 138.047073 3221.0 139.054016 381315.0 140.061996 22547.0 141.057175 6419.0 141.069611 180937.0 142.041641 4938.0 143.04834 6130.0 143.085297 18670.0 145.064758 13673.0 152.061768 36731.0 153.069534 86544.0 155.048721 29915.0 155.084335 7216.0 156.056717 106693.0 157.064804 18099.0 159.043686 83448.0 167.048904 322433.0 168.056702 151771.0 168.503677 3445.0 169.064453 155774.0 169.080353 6654.0 170.037018 5334.0 171.044525 18482.0 171.08017 516970.0 172.051636 132524.0 173.059677 12964.0 174.031815 4547.0 174.066376 7384.0 181.06485 48881.0 182.073044 5291.0 183.043716 67004.0 183.080292 52359.0 184.05159 340799.0 185.059204 66816.0 186.066727 37680.0 187.07576 5613.0 189.054214 16465.0 195.043594 88327.0 196.05162 493143.0 197.043228 7204.0 197.059448 374558.0 198.067657 40475.0 199.039902 34551.0 199.075058 1129759.0 200.046173 66841.0 201.054428 25446.0 201.090942 4657.0 203.06987 14075.0 209.059372 452941.0 211.074661 36536.0 212.046265 148684.0 213.054214 41052.0 214.061905 47272.0 215.06987 757024.0 217.743469 3440.0 223.037857 4687.0 224.046417 1592697.0 225.054291 182323.0 226.062027 19346.0 227.069824 1018549.0 229.085526 178693.0 237.055344 4169.0 239.069748 3176204.0 241.048187 29017.0 242.056671 49578.0 255.064301 5447.0 257.080231 2407479.0 273.521332 4624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120226 PEPMASS=373.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yloxy]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 INCHI=InChI=1S/C20H17ClO5/c1-12(2)26-19(22)11-24-15-7-8-16-18(9-15)25-10-17(20(16)23)13-3-5-14(21)6-4-13/h3-10,12H,11H2,1-2H3 INCHIAUX=IZAIZVXHZHBHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120226 SCANS=17791 50.45813 2823.0 66.333237 2882.0 66.731903 3295.0 103.208359 2880.0 108.020126 2968.0 108.983543 2919.0 113.136253 3447.0 137.023407 4243.0 153.069092 2768.0 166.077942 14855.0 181.064529 15967.0 182.072403 27374.0 199.030502 4360.0 201.04599 11672.0 209.060074 5992.0 210.067184 3896.0 217.041534 67430.0 229.041336 4019.0 237.054886 41038.0 243.019028 4118.0 244.028214 732440.0 245.66304 2859.0 255.020142 35540.0 257.036957 16307.0 272.023041 284792.0 273.030853 1259269.0 285.030823 76631.0 286.037262 3476.0 287.010437 5951.0 297.338593 2930.0 331.036194 1083233.0 373.083069 1060890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120227 PEPMASS=395.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methylethyl 2-[3-(4-chlorophenyl)-4-oxochromen-7-yloxy]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1 INCHI=InChI=1S/C20H17ClO5/c1-12(2)26-19(22)11-24-15-7-8-16-18(9-15)25-10-17(20(16)23)13-3-5-14(21)6-4-13/h3-10,12H,11H2,1-2H3 INCHIAUX=IZAIZVXHZHBHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120227 SCANS=17792 54.134151 2394.0 55.158421 2244.0 63.827801 2269.0 66.740936 3073.0 76.322037 2665.0 104.281143 2450.0 117.531227 2611.0 140.188629 2212.0 141.72644 2260.0 158.059509 4606.0 171.05426 3103.0 208.48877 10299.0 345.287415 2562.0 395.064972 214615.0 395.259583 3717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120228 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=PVFGJHYLIHMCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120228 SCANS=17793 53.466789 2127.0 55.174149 2148.0 65.866074 2080.0 66.562111 2120.0 67.801659 2095.0 73.866127 2538.0 78.133583 2069.0 89.039787 2876.0 91.01886 33478.0 91.770317 2492.0 92.402786 2039.0 100.951813 2048.0 125.411247 2108.0 132.02124 8478.0 133.029526 391711.0 135.008804 48495.0 136.245773 2637.0 143.728134 2186.0 153.019241 25067.0 161.055008 2294.0 172.886124 18379.0 197.060684 4483.0 200.881088 12766.0 201.055664 4959.0 208.729065 12573.0 224.047623 5136.0 225.055878 11106.0 227.034912 4780.0 228.076385 2682.0 269.045624 340008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120229 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=PVFGJHYLIHMCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120229 SCANS=17794 52.994381 3014.0 55.01844 16462.0 60.20422 3469.0 65.039017 62688.0 68.997498 384537.0 69.033859 55279.0 72.937653 6408.0 79.018143 5281.0 79.054527 26778.0 81.033707 134795.0 84.959953 4616.0 89.038727 61650.0 92.393929 3814.0 93.03405 5758.0 95.01281 91867.0 96.020668 4193.0 105.033623 7370.0 107.049026 35296.0 109.028458 101282.0 111.043983 76056.0 113.963562 7718.0 115.054314 17393.0 117.033546 85018.0 121.029617 7809.0 121.039742 21084.0 127.039032 35266.0 129.069717 16969.0 133.028503 15565.0 135.044022 681588.0 136.238449 4092.0 137.023361 1750966.0 138.595932 3170.0 139.05452 14225.0 141.069824 94531.0 143.012726 7781.0 145.064804 4907.0 147.04393 7642.0 152.061859 7512.0 153.069473 7041.0 155.03389 522313.0 157.064789 77315.0 161.023285 905940.0 167.049103 16068.0 168.0569 4693.0 169.064972 110736.0 172.052765 9126.0 173.059464 54137.0 179.033875 5403.0 180.888702 4229.0 181.065079 18167.0 183.043564 15215.0 185.059692 104022.0 187.075562 20616.0 195.055283 4974.0 197.059494 157070.0 197.891251 4857.0 200.048248 4112.0 201.054077 23623.0 203.033875 18696.0 203.071213 4653.0 208.390701 3569.0 211.038879 5880.0 215.070145 61791.0 224.046707 7259.0 225.054062 133494.0 228.040726 16841.0 229.049133 28817.0 238.88826 4807.0 242.057785 12598.0 243.064758 105342.0 245.391464 7022.0 247.893021 7661.0 253.049347 151930.0 254.057785 6130.0 256.900299 4779.0 269.90451 13600.0 270.050018 13463.0 271.059906 11589803.0 272.224548 8033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120230 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3',4'-Trihydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=PVFGJHYLIHMCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120230 SCANS=17795 52.67094 2439.0 57.502102 3263.0 63.269131 2790.0 91.018623 40767.0 96.914429 3462.0 118.706421 2840.0 133.029297 466492.0 135.008545 86551.0 153.01918 44639.0 158.029785 3559.0 197.059464 3944.0 201.055313 13091.0 210.057526 4488.0 210.076538 3972.0 224.047745 4892.0 225.055084 23063.0 227.035248 16526.0 232.983765 3069.0 241.051895 13874.0 269.045502 886676.0 323.444794 3002.0 398.456177 3355.0 539.848328 3373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120231 PEPMASS=293.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4'-Trihydroxyflavone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H INCHIAUX=PVFGJHYLIHMCQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120231 SCANS=17796 55.819569 2454.0 67.221573 2296.0 92.393997 2245.0 97.370178 2336.0 104.304871 2447.0 117.19278 2222.0 118.674812 2334.0 139.653641 2196.0 158.001434 2427.0 163.02858 3183.0 207.054596 2438.0 233.071777 2467.0 278.837769 2054.0 293.041748 107538.0 293.139465 49304.0 293.174591 4258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120232 PEPMASS=463.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[6-hydroxy-2-(4-methoxyphenyl)-3-azabicyclo[4.4.0]dec -3-yl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)cc1 INCHI=InChI=1S/C24H28Cl2N2O3/c1-31-18-8-5-16(6-9-18)23-19-4-2-3-11-24(19,30)12-13-28(23)15-22(29)27-21-10-7-17(25)14-20(21)26/h5-10,14,19,23,30H,2-4,11-13,15H2,1H3,(H,27,29) INCHIAUX=VVNRXHLRZKJTDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120232 SCANS=17797 56.050018 366437.0 61.637371 3226.0 65.039253 6714.0 67.05471 196872.0 69.070381 6822.0 70.029091 24450.0 79.05455 18080.0 81.070251 40424.0 82.410599 4881.0 84.044792 11356.0 90.797813 3472.0 91.054459 48877.0 93.069977 15335.0 104.302597 3640.0 107.085732 5288.0 109.064728 5251.0 109.101257 57741.0 119.085487 14349.0 121.064873 720974.0 132.056931 5789.0 133.065384 3780.0 135.080551 20313.0 137.059677 18463.0 144.057114 12001.0 147.080521 114328.0 148.075668 35487.0 148.112259 3710.0 158.048859 2796.0 158.072601 16942.0 159.080627 53748.0 160.500824 2797.0 161.059769 18399.0 161.094833 3909.0 161.987259 45164.0 168.595901 2857.0 171.080566 14877.0 173.096237 46500.0 173.987335 1854050.0 175.984146 6063.0 185.096008 3767.0 185.423706 3171.0 188.002563 45957.0 189.054382 6900.0 200.107925 4136.0 201.128296 6427.0 214.122467 17022.0 215.142975 72225.0 219.008835 92532.0 223.338547 3016.0 227.143417 41289.0 228.138184 6953.0 231.008591 452354.0 232.168289 4660.0 242.154037 24652.0 245.024216 448249.0 256.169556 38602.0 274.180084 15713.0 292.529663 3261.0 337.050018 15167.0 426.611023 3177.0 445.144287 692247.0 463.154358 548877.0 476.60318 3844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120233 PEPMASS=485.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[6-hydroxy-2-(4-methoxyphenyl)-3-azabicyclo[4.4.0]dec -3-yl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)cc1 INCHI=InChI=1S/C24H28Cl2N2O3/c1-31-18-8-5-16(6-9-18)23-19-4-2-3-11-24(19,30)12-13-28(23)15-22(29)27-21-10-7-17(25)14-20(21)26/h5-10,14,19,23,30H,2-4,11-13,15H2,1H3,(H,27,29) INCHIAUX=VVNRXHLRZKJTDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120233 SCANS=17798 71.52758 3451.0 73.961067 2902.0 91.054382 2735.0 92.386627 3606.0 104.299294 3025.0 107.035942 2718.0 119.084747 2872.0 120.145149 2708.0 137.060043 26516.0 145.136536 2555.0 156.080582 10599.0 196.377335 3138.0 196.971207 2584.0 217.756104 3148.0 226.225311 2473.0 228.0979 3010.0 278.766479 3154.0 283.942322 2789.0 303.227875 2823.0 314.175964 4329.0 341.033234 2780.0 485.13681 1036896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120234 PEPMASS=273.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-4-(N-naphthylcarbamoyl)butanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCC(O)=Nc1cccc2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O3/c16-12(15(19)20)8-9-14(18)17-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12H,8-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1 INCHIAUX=QOGFVABMAJFJDJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120234 SCANS=17799 53.00256 3797.0 53.650429 3238.0 56.049938 138479.0 56.052841 6499.0 71.888344 2748.0 81.044907 6860.0 82.394447 3645.0 84.044601 3612603.0 84.959846 4774.0 85.028603 74737.0 95.012718 3662.0 98.498131 2711.0 102.054802 64815.0 103.054153 74104.0 103.744186 3469.0 107.169853 3121.0 115.054283 22665.0 117.069839 92922.0 127.054466 6488.0 128.06221 5005.0 130.049805 557066.0 141.068878 3537.0 142.065216 86115.0 143.07283 123520.0 144.080704 5327298.0 145.06459 49325.0 154.064987 4332.0 155.060074 42521.0 155.07309 9387.0 165.069427 5180.0 167.072174 13254.0 168.080978 16110.0 170.060074 46682.0 180.080521 16033.0 182.096527 25288.0 187.259552 3070.0 192.080826 41628.0 209.106918 64759.0 210.091034 104672.0 227.117645 57883.0 228.101562 3646.0 255.11235 26852.0 256.096313 374577.0 273.122894 358013.0 273.150909 6352.0 288.510498 3971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120235 PEPMASS=271.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-4-(N-naphthylcarbamoyl)butanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCC(O)=Nc1cccc2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O3/c16-12(15(19)20)8-9-14(18)17-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12H,8-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1 INCHIAUX=QOGFVABMAJFJDJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120235 SCANS=17800 58.818459 2457.0 74.024437 4635.0 82.029572 9216.0 84.405579 2662.0 85.02919 4169.0 86.023819 2774.0 94.672234 2030.0 128.035217 390019.0 128.282913 2439.0 130.761414 2671.0 136.240585 2482.0 142.066101 607720.0 181.067078 2488.0 196.076614 10275.0 227.118286 10806.0 253.098343 19839.0 264.038452 2374.0 271.108643 485562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120236 PEPMASS=295.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-4-(N-naphthylcarbamoyl)butanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCC(O)=Nc1cccc2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O3/c16-12(15(19)20)8-9-14(18)17-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12H,8-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1 INCHIAUX=QOGFVABMAJFJDJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120236 SCANS=17801 57.070438 2533.0 58.944061 2073.0 66.740067 2436.0 67.054382 2263.0 68.539993 2021.0 81.07 15253.0 82.886429 2247.0 84.080872 9271.0 93.17028 2626.0 99.043877 3365.0 102.091393 19376.0 118.64724 2812.0 123.116417 14002.0 132.097168 2570.0 145.049576 3438.0 152.031647 43993.0 159.065063 2645.0 193.139297 7009.0 202.106888 13269.0 216.122208 4578.0 220.634293 2299.0 223.486435 15438.0 223.820068 2812.0 224.132477 2218.0 250.083923 4441.0 277.062286 4233.0 277.094482 90145.0 278.077454 3306.0 295.106995 192911.0 302.194458 2477.0 349.358368 2348.0 585.24054 2538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120237 PEPMASS=543.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-amino-4-(N-naphthylcarbamoyl)butanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCC(O)=Nc1cccc2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O3/c16-12(15(19)20)8-9-14(18)17-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12H,8-9,16H2,(H,17,18)(H,19,20)/t12-/m0/s1 INCHIAUX=QOGFVABMAJFJDJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120237 SCANS=17802 51.910881 2549.0 54.34787 2716.0 59.42939 2625.0 60.279739 2588.0 92.392883 2914.0 126.14518 2512.0 128.035492 19157.0 136.23233 3361.0 142.066177 32835.0 201.775513 3272.0 202.476166 2679.0 231.734863 2845.0 271.108551 51644.0 293.092926 4347.0 319.260925 2964.0 370.694305 3022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120238 PEPMASS=231.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Parthenolide CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21 INCHI=InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13?,15?/m0/s1 INCHIAUX=KTEXNACQROZXEV-CDQRVUJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120238 SCANS=17803 51.023521 3494.0 53.039089 15041.0 55.018391 14778.0 55.054722 44253.0 58.710659 3304.0 58.961079 3582.0 62.300129 3075.0 63.791801 3515.0 65.038986 23592.0 67.054642 154485.0 69.033836 30219.0 69.07029 60277.0 71.049393 19520.0 73.028839 3975.0 74.931297 7447.0 79.054466 253758.0 80.023033 3040.0 81.03376 43880.0 81.070122 573329.0 83.0494 15095.0 83.085564 7372.0 85.064873 5263.0 91.054337 488774.0 92.062073 4615.0 93.069969 335825.0 95.049133 27933.0 95.085609 219167.0 97.064583 23499.0 101.003159 15163.0 103.054192 70164.0 105.069847 752773.0 107.049026 30667.0 107.08548 168172.0 109.028374 66069.0 109.064903 37980.0 109.101196 44607.0 111.080544 6404.0 114.485764 3427.0 115.05423 77150.0 116.062012 31016.0 117.069771 344808.0 118.077209 6939.0 118.62796 3116.0 119.049339 27580.0 119.085487 325348.0 120.094238 2964.0 121.064751 95275.0 121.101112 79698.0 123.043983 19819.0 123.080223 23336.0 125.059532 8026.0 128.050949 6511.0 128.061996 302660.0 129.069824 475891.0 130.077728 116887.0 131.048859 13821.0 131.08551 671514.0 131.2547 4054.0 132.093353 49554.0 133.064682 71622.0 133.101151 168677.0 135.043839 28892.0 135.080322 21774.0 137.059784 45834.0 141.069794 70728.0 142.077759 244072.0 143.085526 984486.0 144.093414 60056.0 145.065338 53195.0 145.10112 615603.0 146.073196 5642.0 146.109024 84062.0 147.080383 96701.0 147.11644 32877.0 148.087341 3554.0 149.059616 36399.0 149.095764 6465.0 151.075333 112461.0 152.061951 5320.0 153.069946 25635.0 154.077591 15618.0 155.061523 7893.0 155.085205 127283.0 156.093185 132880.0 157.064865 64858.0 157.10112 548524.0 158.072388 14604.0 158.108902 7755.0 159.08075 82416.0 159.116745 340183.0 160.087997 13558.0 161.059784 68485.0 161.095901 140460.0 161.13205 22983.0 163.075546 27554.0 165.069855 79068.0 166.077164 3680.0 167.085403 28353.0 168.093155 20696.0 169.063766 4697.0 169.101166 40595.0 170.072968 4795.0 170.108917 142335.0 171.080521 185800.0 171.116531 124367.0 172.08902 5260.0 173.096008 161420.0 173.132126 4288.0 175.075317 258242.0 175.111298 64557.0 175.147995 17256.0 176.081726 4303.0 177.090759 12964.0 179.085449 13350.0 180.093262 63270.0 183.080353 25598.0 183.116455 36386.0 184.088303 13036.0 185.095337 62132.0 185.132401 1286462.0 186.139801 6596.0 187.111755 13329.0 187.148209 47387.0 188.119446 6464.0 189.090942 146407.0 189.127182 86627.0 195.116669 132587.0 197.094772 4159.0 198.103836 50084.0 202.099426 4272.0 203.107193 142512.0 203.142746 203252.0 212.974304 14987.0 213.127243 363256.0 231.137756 1929624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120239 PEPMASS=271.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Parthenolide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21 INCHI=InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13?,15?/m0/s1 INCHIAUX=KTEXNACQROZXEV-CDQRVUJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120239 SCANS=17804 56.96505 2467.0 78.576523 2334.0 82.376266 2420.0 84.959976 10447.0 103.967453 2485.0 118.620369 2739.0 157.923737 2210.0 201.952759 2224.0 226.783005 2214.0 227.139999 13293.0 271.13028 929956.0 289.140869 10885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120240 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoreserpine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-VPHNHGCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120240 SCANS=17805 51.02327 5365.0 53.039082 23207.0 54.343639 4308.0 55.018162 8964.0 56.049801 35249.0 62.627041 4037.0 65.039032 39124.0 65.425827 4210.0 66.046638 9932.0 67.05442 27475.0 68.026047 5143.0 68.049713 18347.0 69.033661 9452.0 70.065453 38175.0 71.049408 39616.0 75.044472 34546.0 79.054443 235630.0 80.049782 49116.0 81.033638 112477.0 81.070061 108341.0 82.065399 9776.0 83.049049 18001.0 85.028343 18620.0 85.064697 6626.0 91.054199 174563.0 92.025581 6785.0 92.049393 19829.0 92.384903 4985.0 93.033379 11371.0 93.0569 10579.0 93.069817 10605.0 94.041267 34332.0 94.065079 122046.0 95.049133 50032.0 95.954773 4749.0 96.057022 83796.0 97.064598 16825.0 99.043869 17096.0 101.059357 7896.0 103.054207 22994.0 104.296928 6185.0 105.033058 8851.0 105.044662 5995.0 105.070152 48452.0 106.064972 62840.0 107.048683 32016.0 107.072617 22239.0 108.056953 67898.0 108.080437 38930.0 109.028214 28449.0 109.064751 176285.0 111.043839 110111.0 111.080338 56598.0 113.023422 40645.0 113.059753 39703.0 115.054077 110544.0 116.061783 18850.0 117.057098 36173.0 117.06958 65418.0 118.064987 79978.0 119.049759 6765.0 119.072731 4666.0 119.08519 19715.0 120.080513 110641.0 121.028191 26074.0 121.064537 44877.0 122.036118 119904.0 123.044296 6653.0 123.079964 22975.0 124.051727 214864.0 124.075272 10051.0 124.413803 5033.0 125.059311 20401.0 127.762802 5069.0 128.046631 62067.0 128.0616 8807.0 129.069458 32074.0 130.064911 151453.0 131.049011 24613.0 131.072815 419145.0 131.084244 21792.0 132.045517 9469.0 132.056717 40673.0 132.080612 180040.0 133.052551 5155.0 133.064438 17832.0 133.089706 5276.0 134.059723 22732.0 135.044083 16341.0 135.080185 26876.0 136.07547 24158.0 137.023071 43099.0 137.05925 32453.0 139.039642 6071.0 139.075134 398473.0 141.018051 68973.0 141.055161 8436.0 141.068436 4793.0 142.064682 91851.0 143.072662 508903.0 144.056778 18598.0 144.080551 182767.0 145.05278 7338.0 145.064606 20036.0 145.087646 39079.0 146.059921 42886.0 146.095718 34560.0 147.067566 37307.0 147.080154 158778.0 148.0755 175223.0 149.059189 42450.0 150.091049 10540.0 151.038727 55385.0 151.075546 7368.0 152.046539 520136.0 154.063797 10057.0 155.071121 5929.0 156.041504 121742.0 156.080475 18876.0 157.065002 6320.0 157.08812 7238.0 158.059845 51869.0 159.067673 1165197.0 160.075531 240950.0 161.059616 28650.0 161.082977 73354.0 162.091141 49849.0 163.074951 11035.0 163.099182 11152.0 164.071167 5805.0 164.106384 23597.0 167.071274 7925.0 168.08049 7069.0 169.087357 27049.0 170.059113 19596.0 171.066254 6490.0 172.075272 85691.0 173.083511 83715.0 174.091141 4352799.0 175.075272 35043.0 176.07019 4986.0 176.106293 38026.0 178.086197 28448.0 179.069946 9153.0 180.041107 9947.0 181.086609 9948.0 183.066803 8099.0 184.036224 30653.0 184.075256 45920.0 185.082275 95495.0 186.091248 102387.0 187.099396 37087.0 188.070465 5714.0 188.10675 65535.0 189.077454 9290.0 190.085724 27858.0 192.101654 234713.0 193.086426 21480.0 195.064911 3802508.0 197.083817 28376.0 198.091843 57407.0 199.084961 26310.0 199.100006 24338.0 200.10788 101541.0 201.100677 31825.0 202.084885 5343.0 204.101212 97254.0 205.087692 6183.0 206.11673 6480.0 207.101379 7625.0 209.08287 5457.0 210.091873 39323.0 210.111435 6318.0 211.098465 26367.0 212.1091 32356.0 213.101685 20252.0 214.109909 28857.0 215.116745 37612.0 219.104172 5307.0 222.091019 10812.0 223.098648 9165.0 224.105881 44251.0 224.128052 61965.0 226.123581 6599.0 227.116943 43693.0 228.124405 8422.0 231.103439 9397.0 233.119614 8927.0 234.090683 9708.0 235.098816 6711.0 236.105652 17862.0 236.128113 177383.0 237.113235 23156.0 238.124725 35338.0 239.115051 33453.0 244.111938 7169.0 246.090363 10888.0 247.098969 20456.0 248.106033 37666.0 249.102509 8778.0 250.120712 22481.0 251.116943 79864.0 252.12999 4415.0 253.133118 45710.0 254.139954 5943.0 258.087555 7012.0 260.106567 23774.0 261.11496 39918.0 262.122498 36364.0 264.099365 7164.0 264.129303 20414.0 265.133423 47979.0 266.139648 20262.0 267.150177 9622.0 273.115234 10852.0 274.089264 5028.0 274.120117 31891.0 276.137085 53152.0 277.140564 9202.0 279.15094 6714.0 288.137085 25527.0 289.108307 7678.0 291.1474 11073.0 292.096924 6196.0 304.13205 20986.0 305.16333 19774.0 308.125824 7140.0 336.157776 19834.0 337.18869 6587.0 338.102722 7972.0 350.161713 21249.0 363.169861 5997.0 365.184265 117613.0 368.14856 20196.0 396.200897 7717.0 397.211212 920427.0 413.206268 8156.0 421.825226 4974.0 436.195679 76222.0 448.195343 283860.0 489.536499 4844.0 577.25293 28253.0 594.250122 6999.0 608.263977 9173.0 609.279114 4406086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120241 PEPMASS=653.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoreserpine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-VPHNHGCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120241 SCANS=17806 64.305962 2893.0 65.902634 2769.0 79.051903 3109.0 92.391327 2843.0 97.873016 2665.0 104.297073 2782.0 123.045059 4045.0 125.99527 5205.0 137.024002 18590.0 137.994965 4507.0 139.004883 3656.0 153.018951 4356.0 153.055725 41879.0 165.980804 3092.0 211.06131 32562.0 233.209869 3143.0 592.242615 6373.0 607.266418 215616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120242 PEPMASS=631.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoreserpine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-VPHNHGCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120242 SCANS=17807 55.588772 3361.0 59.67263 2648.0 86.193817 3681.0 111.043587 3882.0 126.389618 3029.0 132.080048 3828.0 159.066803 4109.0 160.075195 4718.0 174.090927 63690.0 192.100693 3985.0 235.057037 25429.0 253.131424 3778.0 397.211243 18081.0 407.107574 3227.0 419.192993 636249.0 616.238892 4024.0 631.261414 1426479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120243 PEPMASS=643.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoreserpine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24+,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-VPHNHGCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120243 SCANS=17808 60.466301 2941.0 66.752052 3703.0 74.052902 2535.0 92.390533 2861.0 95.077271 2526.0 104.300987 4134.0 121.220284 2985.0 157.664658 2625.0 158.656769 3093.0 187.139999 3079.0 261.560364 2788.0 448.483765 3094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120244 PEPMASS=270.159 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-({4-[(3,4-dimethoxyphenyl)carbonylamino]cyclohexyl} methyl)cyclohexyl]carboxamide CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCC(CC3CCC(N=C(O)c4ccc(OC)c(OC)c4)CC3)CC2)cc1OC INCHI=InChI=1S/C31H42N2O6/c1-36-26-15-9-22(18-28(26)38-3)30(34)32-24-11-5-20(6-12-24)17-21-7-13-25(14-8-21)33-31(35)23-10-16-27(37-2)29(19-23)39-4/h9-10,15-16,18-21,24-25H,5-8,11-14,17H2,1-4H3,(H,32,34)(H,33,35) INCHIAUX=FUOILINTOZKZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120244 SCANS=17809 53.039211 4431.0 55.05468 40782.0 57.070358 13752.0 57.182289 2893.0 65.038933 7799.0 66.046761 4475.0 67.054619 153470.0 68.025917 4367.0 69.070183 42607.0 74.096893 4063.0 77.039001 3664.0 79.054512 198403.0 81.033577 41808.0 81.070137 296296.0 82.393051 3787.0 83.085747 56366.0 91.05426 15326.0 93.069939 103543.0 94.041367 43782.0 95.049232 39329.0 95.085587 322787.0 96.056992 50077.0 98.035896 4822.0 107.049057 278547.0 107.085503 57878.0 108.056976 121492.0 109.028374 445475.0 109.065033 67448.0 109.100929 33547.0 110.031464 14050.0 111.044456 3891.0 121.101082 54341.0 122.03569 26544.0 123.043266 16731.0 124.051842 5218502.0 125.054573 123052.0 126.030693 15233.0 135.116714 28848.0 138.067261 4801.0 138.091705 4000.0 139.075256 4172920.0 140.078568 125506.0 141.055344 3907.0 148.039383 4822.0 151.039124 17597.0 151.591187 6046.0 155.069733 26325.0 158.598984 6433.0 164.070374 72044.0 165.054489 1315483.0 166.057465 41114.0 167.05719 29175.0 180.10022 3720.0 182.080948 483157.0 183.084305 13760.0 207.806641 6819.0 207.829102 8555.0 220.167328 4497.0 248.127548 17157.0 262.143646 18611.0 262.64743 20643.0 270.158905 2831190.0 270.660492 385786.0 276.160522 5714.0 304.190033 5937.0 316.190247 6595.0 358.23642 130593.0 359.238678 4033.0 375.263306 29158.0 401.242737 1081216.0 402.246063 94996.0 402.299774 6498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120245 PEPMASS=539.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-({4-[(3,4-dimethoxyphenyl)carbonylamino]cyclohexyl} methyl)cyclohexyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCC(CC3CCC(N=C(O)c4ccc(OC)c(OC)c4)CC3)CC2)cc1OC INCHI=InChI=1S/C31H42N2O6/c1-36-26-15-9-22(18-28(26)38-3)30(34)32-24-11-5-20(6-12-24)17-21-7-13-25(14-8-21)33-31(35)23-10-16-27(37-2)29(19-23)39-4/h9-10,15-16,18-21,24-25H,5-8,11-14,17H2,1-4H3,(H,32,34)(H,33,35) INCHIAUX=FUOILINTOZKZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120245 SCANS=17810 50.01556 21129.0 51.023479 10351.0 53.039181 7966.0 55.01828 18074.0 55.054642 24851.0 57.033958 5188.0 65.038971 110106.0 66.046822 198855.0 66.050774 7400.0 67.018242 6700.0 67.054626 173163.0 67.124428 4244.0 68.026039 18128.0 68.997459 84612.0 69.033836 62178.0 69.070007 5525.0 75.044243 7851.0 77.03891 60896.0 78.046562 22032.0 79.018044 46417.0 79.05452 841680.0 81.03376 86785.0 81.070129 469718.0 81.074898 11553.0 82.041672 51056.0 83.049423 32256.0 83.085739 7995.0 85.028297 15813.0 91.054337 49772.0 92.025627 51450.0 92.37014 6117.0 93.033669 10261.0 93.070099 36988.0 94.041389 387579.0 95.012558 21402.0 95.049294 143837.0 95.085617 234237.0 96.057167 45377.0 97.02845 21183.0 98.036308 113006.0 99.043404 5638.0 105.033524 73899.0 105.04438 31754.0 107.012863 27920.0 107.049004 156037.0 107.085609 10580.0 108.056908 143974.0 109.028412 336368.0 109.064781 442286.0 109.100838 17494.0 110.036011 6764.0 111.007622 91115.0 111.043831 6338.0 113.059776 8400.0 118.642097 5189.0 121.028427 78481.0 121.101013 32583.0 122.036163 539010.0 123.044327 4715.0 124.051888 2015373.0 125.022987 5480.0 125.059631 36590.0 126.031113 281978.0 129.638596 5458.0 135.043671 18873.0 135.054398 5615.0 135.116501 20141.0 137.023315 25756.0 137.059174 36053.0 138.031906 4327.0 139.075302 2144047.0 141.054184 78579.0 148.037842 6081.0 149.047531 8864.0 150.031494 7845.0 151.03833 8188.0 153.054276 4563.0 154.025757 44323.0 155.070145 504962.0 157.964066 6090.0 164.070374 102395.0 164.507675 10603.0 165.05455 17939884.0 165.604294 10551.0 167.057983 10124.0 178.086151 6345.0 182.0811 167951.0 194.190369 126890.0 210.111694 6677.0 273.339874 5251.0 357.253113 76337.0 358.237305 160322.0 362.531433 4465.0 401.241516 22933.0 539.310852 1094495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120246 PEPMASS=583.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-({4-[(3,4-dimethoxyphenyl)carbonylamino]cyclohexyl} methyl)cyclohexyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCC(CC3CCC(N=C(O)c4ccc(OC)c(OC)c4)CC3)CC2)cc1OC INCHI=InChI=1S/C31H42N2O6/c1-36-26-15-9-22(18-28(26)38-3)30(34)32-24-11-5-20(6-12-24)17-21-7-13-25(14-8-21)33-31(35)23-10-16-27(37-2)29(19-23)39-4/h9-10,15-16,18-21,24-25H,5-8,11-14,17H2,1-4H3,(H,32,34)(H,33,35) INCHIAUX=FUOILINTOZKZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120246 SCANS=17811 57.74511 2823.0 66.746857 2650.0 82.404701 3330.0 90.729012 2633.0 92.384369 3547.0 104.293617 3604.0 118.662903 2919.0 146.961273 38580.0 174.955994 48169.0 215.816132 3041.0 242.942795 28378.0 310.930603 10418.0 329.638763 3002.0 329.683868 2676.0 373.450378 2824.0 388.312714 3225.0 436.116394 2956.0 537.296387 5418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120247 PEPMASS=573.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-({4-[(3,4-dimethoxyphenyl)carbonylamino]cyclohexyl} methyl)cyclohexyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC2CCC(CC3CCC(N=C(O)c4ccc(OC)c(OC)c4)CC3)CC2)cc1OC INCHI=InChI=1S/C31H42N2O6/c1-36-26-15-9-22(18-28(26)38-3)30(34)32-24-11-5-20(6-12-24)17-21-7-13-25(14-8-21)33-31(35)23-10-16-27(37-2)29(19-23)39-4/h9-10,15-16,18-21,24-25H,5-8,11-14,17H2,1-4H3,(H,32,34)(H,33,35) INCHIAUX=FUOILINTOZKZIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120247 SCANS=17812 58.957161 2631.0 61.972328 2497.0 68.26841 2580.0 74.891853 2350.0 78.85231 2423.0 88.659447 2492.0 88.855331 2321.0 93.959419 2587.0 157.995712 2578.0 164.927521 4446.0 185.63385 2632.0 405.015106 2567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120248 PEPMASS=415.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-methyl-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18N2O5/c1-14-7-8-17(13-21(14)26(29)30)23(27)25-18-9-10-19(15(2)11-18)20-12-16-5-3-4-6-22(16)31-24(20)28/h3-13H,1-2H3,(H,25,27) INCHIAUX=FHGIYKZDHZKFAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120248 SCANS=17813 51.023701 5482.0 51.819649 3113.0 53.03896 7959.0 54.591068 3122.0 55.01833 7748.0 58.55574 2999.0 63.02343 25243.0 64.031212 5325.0 65.039017 110302.0 66.046806 83943.0 67.05452 26068.0 68.01371 3434.0 68.025963 13404.0 70.729568 3194.0 73.94696 4388.0 74.877022 2948.0 77.038963 5779.0 78.033981 4091.0 78.046867 6108.0 79.018143 5456.0 79.054657 24734.0 80.049828 57979.0 81.03376 31547.0 89.038757 76825.0 90.034142 34399.0 90.046539 178094.0 91.04184 76836.0 91.048218 7718.0 91.05439 135019.0 92.025719 39293.0 92.049622 43332.0 93.033463 6367.0 94.02916 7130.0 94.041199 4781.0 95.04882 4668.0 96.045143 3921.0 105.033447 60856.0 107.012756 101314.0 107.04908 16023.0 108.044228 28060.0 109.028503 5035.0 109.065063 25044.0 110.05999 5040.0 115.053833 4689.0 116.759506 3470.0 118.029449 24377.0 118.040817 37664.0 119.036621 238489.0 119.049072 869187.0 119.085487 42543.0 120.044273 15332.0 121.028381 5893.0 122.036011 32616.0 124.039398 11471.0 125.059448 4220.0 131.049072 21322.0 132.044205 16571.0 133.028381 812401.0 134.036133 3801.0 135.00737 17344.0 135.032898 8627.0 135.04393 117033.0 135.054672 7540.0 136.015976 4031.0 138.031143 44258.0 138.05481 7532.0 146.023758 55989.0 146.04747 4284.0 147.031433 903779.0 148.039169 144171.0 149.047256 4170.0 150.055115 3874.0 151.026184 72885.0 156.045273 3891.0 159.042694 5203.0 164.034149 1165384.0 165.069946 25853.0 166.076965 6393.0 167.085602 21364.0 169.102127 4592.0 178.077469 69024.0 179.085205 104133.0 182.072815 25190.0 189.069489 21453.0 190.077438 35436.0 191.085358 19864.0 194.095749 19417.0 195.081207 4911.0 196.112411 3579.0 197.095978 68825.0 205.06424 6380.0 206.097427 5251.0 207.081009 37361.0 208.208694 3407.0 210.714752 4868.0 222.090881 35151.0 223.075928 7953.0 223.098541 10408.0 224.082596 6971.0 224.105072 5993.0 225.089554 4943.0 234.0681 7611.0 234.091476 56535.0 235.07515 259028.0 250.086609 64353.0 253.085693 16807.0 268.113159 3332.0 278.082489 17576.0 294.128754 6520.0 296.10672 7332.0 297.109955 4662.0 300.101685 40166.0 307.098877 6216.0 308.102234 6349.0 310.086334 7345.0 314.115997 15828.0 322.120697 16933.0 323.128082 13897.0 324.101685 7987.0 325.107483 13746.0 326.105225 16409.0 328.096527 12853.0 335.090454 4971.0 336.096649 3944.0 338.115326 14247.0 340.132843 7412.0 341.132202 4001.0 342.114166 6131.0 345.196777 2936.0 350.116486 43203.0 351.120056 56556.0 352.707428 3294.0 355.115143 3726.0 366.11145 5681.0 369.123505 7727.0 379.107544 47492.0 380.114594 19598.0 383.114136 52814.0 387.132874 39873.0 397.118134 102467.0 415.128326 2876474.0 433.137695 75491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120249 PEPMASS=413.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-methyl-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18N2O5/c1-14-7-8-17(13-21(14)26(29)30)23(27)25-18-9-10-19(15(2)11-18)20-12-16-5-3-4-6-22(16)31-24(20)28/h3-13H,1-2H3,(H,25,27) INCHIAUX=FHGIYKZDHZKFAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120249 SCANS=17814 82.4104 3828.0 90.034798 3573.0 92.995483 11769.0 95.013611 4000.0 109.029503 48253.0 118.029587 15101.0 118.992844 5209.0 121.029587 80103.0 122.037331 46719.0 130.992157 3925.0 136.040329 49140.0 142.992599 4578.0 152.391739 2818.0 168.988281 8870.0 172.040787 31838.0 192.989349 57186.0 208.762543 10102.0 213.773972 2494.0 232.07637 35022.0 242.98645 34216.0 248.071487 36731.0 254.986343 12376.0 258.055054 17308.0 266.986938 2598.0 276.066132 58245.0 278.986328 5496.0 304.985321 2623.0 306.981567 9526.0 323.981628 4100.0 328.98172 5212.0 342.981201 13775.0 344.977936 3561.0 372.976349 4887.0 392.976746 85695.0 395.104034 34265.0 412.985077 54525.0 413.114044 776107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120250 PEPMASS=437.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-methyl-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18N2O5/c1-14-7-8-17(13-21(14)26(29)30)23(27)25-18-9-10-19(15(2)11-18)20-12-16-5-3-4-6-22(16)31-24(20)28/h3-13H,1-2H3,(H,25,27) INCHIAUX=FHGIYKZDHZKFAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120250 SCANS=17815 54.138641 3182.0 60.542068 2947.0 93.959549 2810.0 147.143997 2804.0 167.048889 3084.0 185.408066 2969.0 355.318146 3255.0 400.752228 3090.0 437.110504 4682529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120251 PEPMASS=827.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-methyl-3-nitrophenyl)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]carboxamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O INCHI=InChI=1S/C24H18N2O5/c1-14-7-8-17(13-21(14)26(29)30)23(27)25-18-9-10-19(15(2)11-18)20-12-16-5-3-4-6-22(16)31-24(20)28/h3-13H,1-2H3,(H,25,27) INCHIAUX=FHGIYKZDHZKFAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120251 SCANS=17816 90.034813 7878.0 109.029488 44103.0 118.02932 6733.0 121.029411 68504.0 122.037277 37548.0 136.040314 38490.0 172.040527 25492.0 177.825607 3558.0 179.905899 3417.0 208.314957 20229.0 232.077423 24526.0 248.072617 33678.0 258.056488 13571.0 276.066528 50315.0 297.666107 3917.0 375.501495 4383.0 395.105225 16543.0 413.114166 1029371.0 542.081299 3834.0 617.742126 3912.0 641.842163 3487.0 727.520935 4418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120252 PEPMASS=375.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran -3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O8/c1-25-17(22)13-12(9-4-2-3-5-10(9)19(23)24)15-14(27-16(13)18)11(21)6-8(7-20)26-15/h2-6,12,20H,7,18H2,1H3 INCHIAUX=QVNCBRMSRLGETO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120252 SCANS=17817 50.015911 8355.0 51.023869 7961.0 53.00296 8961.0 53.836769 4471.0 55.01836 103505.0 57.03397 43177.0 63.653069 3767.0 64.031464 18375.0 65.039124 39068.0 66.736229 4241.0 67.018288 517446.0 68.013832 15546.0 68.02636 23689.0 68.997543 70163.0 69.034157 16190.0 69.992859 6345.0 71.013481 5561.0 73.029083 26259.0 73.48394 3624.0 77.03923 4055.0 78.034554 25655.0 78.97419 3965.0 79.018173 4153.0 79.042137 15455.0 79.054947 7554.0 79.103416 3366.0 80.050011 6620.0 81.034103 23555.0 82.029266 6126.0 83.013046 159365.0 83.01844 5899.0 84.021187 22406.0 84.665421 3969.0 85.028664 196113.0 89.038948 39878.0 90.033867 36907.0 91.041817 32225.0 91.054337 31532.0 92.025803 50589.0 92.036537 4417.0 92.049667 86534.0 93.033707 5615.0 94.029137 6217.0 94.065514 17009.0 95.01268 32919.0 96.04483 9612.0 97.02858 36923.0 99.008362 5649.0 101.023354 184183.0 102.034073 6139.0 102.046806 5066.0 103.041832 59823.0 103.054039 51038.0 104.049492 110440.0 104.275284 6088.0 105.033524 31302.0 105.045174 6150.0 105.057404 4372.0 106.029137 19546.0 106.065437 25402.0 107.012962 4356.0 108.044533 7946.0 109.052261 5899.0 110.060051 4427.0 111.007698 36877.0 111.030884 4315.0 111.04435 6557.0 113.023468 39853.0 114.033867 251090.0 115.041771 27565.0 115.054283 97453.0 116.049454 161096.0 117.046066 3457.0 117.049248 4508.0 117.057716 40688.0 117.070221 4606.0 118.053047 21882.0 118.065239 35082.0 119.036919 30896.0 119.049698 3244.0 119.060928 7884.0 120.044357 235876.0 122.060738 5384.0 124.015213 5869.0 124.039703 4935.0 125.024063 18604.0 126.019058 5085.0 127.041641 40286.0 127.052582 3680.0 128.049957 124546.0 128.062332 21920.0 129.018524 9567.0 129.034607 6442.0 129.045166 45185.0 129.0578 18590.0 129.069427 6945.0 130.028885 271854.0 130.040421 26728.0 130.053436 7648.0 130.065002 126194.0 131.037796 13141.0 131.049759 12585.0 131.059967 45523.0 132.033157 20246.0 132.044373 384452.0 133.041092 10180.0 133.052734 58279.0 134.024628 5555.0 134.059845 51563.0 135.031494 132205.0 135.042862 6193.0 135.054962 33393.0 136.038925 7294.0 137.046982 45417.0 139.042252 4838.0 140.037521 7717.0 140.049393 91224.0 140.061478 4740.0 141.01828 99695.0 141.044937 208591.0 141.057434 30705.0 141.068878 4413.0 142.029617 42190.0 142.041519 10596.0 142.053085 158381.0 142.065659 61368.0 143.036255 53481.0 143.060577 67728.0 143.072342 8902.0 144.044373 192685.0 145.029037 6176.0 145.040054 29861.0 145.052765 18658.0 146.023865 91250.0 146.036255 5609.0 146.059937 105892.0 147.055511 26997.0 148.039352 33378.0 149.047928 18939.0 150.054901 276983.0 152.049469 8166.0 153.044952 50796.0 153.057816 27825.0 154.028534 50559.0 154.065048 116482.0 155.03714 12203.0 155.048889 11409.0 155.060623 103690.0 155.072968 6992.0 156.044434 78964.0 156.068207 15894.0 157.039795 138133.0 157.052704 28152.0 157.075729 55593.0 158.024719 34411.0 158.047424 70678.0 158.060699 70246.0 159.030594 66695.0 159.055283 168843.0 159.06662 11692.0 160.039352 309059.0 160.076233 13060.0 161.034912 39181.0 161.047333 47590.0 161.071518 6889.0 162.019592 6073.0 162.054901 99066.0 163.050171 40661.0 164.050171 4466.0 166.065598 16334.0 167.036469 59174.0 167.060654 21539.0 167.0737 20009.0 168.031738 51659.0 168.044937 25065.0 168.057037 12728.0 168.069672 9290.0 169.039505 523186.0 169.075562 31712.0 170.023926 63047.0 170.047119 60297.0 170.060699 173226.0 171.029724 21374.0 171.055527 116854.0 172.039413 128731.0 172.075897 6077.0 173.072479 14640.0 174.042557 4484.0 174.055847 61311.0 175.050781 20497.0 176.034393 46608.0 177.041946 91946.0 178.05011 56303.0 179.060318 183414.0 180.044495 23215.0 180.068619 40907.0 181.039948 22259.0 182.045288 3979.0 182.060532 50052.0 183.031845 22552.0 183.05452 70859.0 183.071335 7303.0 184.038391 38066.0 184.078812 5304.0 185.032639 173691.0 185.049225 51228.0 185.072098 33892.0 186.042007 15848.0 186.056442 101617.0 187.023529 13160.0 187.050491 121347.0 188.035034 183895.0 188.072708 5719.0 189.066055 5498.0 190.013184 8579.0 190.049957 46829.0 191.061264 5611.0 192.029221 6206.0 192.067902 17712.0 193.038589 5053.0 193.077316 6082.0 194.046738 17917.0 195.054245 33365.0 196.038574 35123.0 196.05899 4643.0 197.034576 278717.0 197.071762 32864.0 198.055542 94088.0 198.079269 57668.0 199.049057 131887.0 200.033829 26705.0 200.072479 8707.0 201.043076 33710.0 201.065674 221475.0 202.035385 17289.0 202.050934 30189.0 202.071259 7554.0 203.045364 23151.0 204.02948 15421.0 204.067352 8302.0 205.060257 30496.0 206.045471 19163.0 207.055313 33549.0 208.022598 31940.0 208.062347 76874.0 209.047928 17615.0 209.069931 4298.0 210.056122 49024.0 211.049088 35753.0 212.033813 40833.0 212.072098 5621.0 213.037811 5351.0 213.065079 43293.0 214.050858 80521.0 215.044525 72855.0 216.042511 26620.0 216.065659 19564.0 217.062393 14945.0 218.044724 205158.0 219.076889 4821.0 221.071472 8052.0 222.057846 37917.0 223.04866 25790.0 223.063583 32386.0 224.034088 7536.0 224.057678 19500.0 225.026611 41119.0 225.065552 14185.0 226.054016 55181.0 227.058548 19767.0 227.081192 6006.0 228.065964 71611.0 229.026016 13980.0 229.061981 104770.0 230.062408 60234.0 231.039795 15573.0 232.060898 6282.0 235.050018 241634.0 236.057831 554393.0 237.065887 22203.0 238.049713 87279.0 238.074142 5898.0 239.046783 40241.0 240.050293 38540.0 241.037186 19241.0 241.060822 25279.0 242.033966 26351.0 243.039185 165402.0 244.060715 68706.0 245.056381 19457.0 246.040436 16085.0 249.066315 4825.0 250.050476 66759.0 250.074829 10165.0 251.059631 47599.0 252.027573 4294.0 252.055511 8094.0 253.060623 526446.0 254.044296 127656.0 255.051956 67983.0 256.024628 4215.0 256.06015 31781.0 257.054871 67768.0 258.039398 23452.0 258.064362 18926.0 259.047577 15870.0 260.055115 112667.0 261.050964 8101.0 263.044891 17534.0 264.052704 1009395.0 265.060577 6779.0 266.04361 32042.0 267.04657 7748.0 267.076752 31861.0 268.061829 73379.0 269.054718 22732.0 270.039429 18282.0 271.038879 22542.0 271.072845 6402.0 272.054901 56815.0 273.063538 4453.0 274.034088 9510.0 275.065826 41952.0 278.033325 8841.0 278.068848 15602.0 279.040741 6795.0 279.077576 4579.0 280.047333 33064.0 281.055389 568456.0 282.064606 204973.0 283.047058 662204.0 284.053619 38519.0 285.044769 28315.0 286.036011 7671.0 286.070465 5872.0 287.033142 5455.0 289.047455 6659.0 295.036163 6021.0 295.070587 15420.0 296.080627 152876.0 297.063354 86855.0 298.059113 129339.0 299.068054 813523.0 300.049866 164388.0 308.041382 59531.0 309.052521 4439.0 310.057892 4765.0 311.063873 4616.0 312.049622 20174.0 313.044434 6951.0 313.082123 68337.0 314.064514 24775.0 315.067963 38296.0 316.071014 43435.0 325.045013 391405.0 326.054749 49866.0 330.059174 38338.0 332.075867 24011.0 340.069061 4675.0 341.079071 8637.0 343.055725 271572.0 343.103729 9668.0 344.065399 5230.0 348.067383 5538.0 357.071228 1090007.0 358.052063 38745.0 375.081818 836372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120253 PEPMASS=357.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran -3-carboxylate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O8/c1-25-17(22)13-12(9-4-2-3-5-10(9)19(23)24)15-14(27-16(13)18)11(21)6-8(7-20)26-15/h2-6,12,20H,7,18H2,1H3 INCHIAUX=QVNCBRMSRLGETO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120253 SCANS=17818 53.002651 6068.0 55.018318 28606.0 57.033878 20814.0 65.038933 4611.0 67.018227 400496.0 68.025909 20317.0 68.997368 23144.0 69.033699 13786.0 73.945221 3450.0 81.033463 4438.0 81.131477 2953.0 83.012917 42674.0 84.020668 14411.0 85.02861 133668.0 86.021072 3994.0 89.038643 5909.0 90.033524 3478.0 91.04142 6839.0 91.053833 2938.0 91.397057 3400.0 92.02581 6342.0 95.012581 20383.0 96.020317 5936.0 97.028427 14082.0 101.023117 23518.0 102.952812 3499.0 103.041542 6680.0 103.054108 22429.0 104.049393 5476.0 108.619659 3201.0 109.02803 3176.0 111.007294 13956.0 113.023079 24779.0 114.034126 29800.0 115.041641 16005.0 115.053993 27992.0 116.049347 16622.0 117.057503 7363.0 118.052643 4158.0 120.044327 15766.0 121.02803 3460.0 124.014862 3758.0 127.042084 23408.0 127.052238 4368.0 128.049271 21383.0 128.061157 6470.0 129.044479 17460.0 129.069733 4434.0 130.02858 18980.0 130.039383 5309.0 130.06485 8219.0 132.044006 14245.0 133.052139 3931.0 134.022751 3214.0 137.046844 7880.0 139.054047 5660.0 140.0495 29532.0 140.059753 3702.0 141.017593 3513.0 141.044769 45665.0 141.056503 6954.0 142.052734 208928.0 142.065063 24173.0 143.03714 7974.0 143.059769 7403.0 144.044418 38193.0 145.051819 4540.0 145.064346 5637.0 146.023514 14479.0 146.059738 14654.0 152.048721 4831.0 153.044144 6195.0 153.056641 12382.0 154.028305 7755.0 154.064713 51031.0 155.036926 5069.0 155.048981 7804.0 155.060532 100863.0 155.074112 4420.0 156.044525 25377.0 156.067886 6469.0 157.039398 105312.0 157.051926 11153.0 157.075714 16793.0 158.047409 58582.0 158.060196 7040.0 159.031357 12565.0 159.055283 6724.0 160.038803 7124.0 165.044159 6983.0 166.051331 5058.0 166.065704 26638.0 167.036758 23995.0 167.059555 14401.0 167.073364 18886.0 168.031036 13380.0 168.044464 5889.0 168.06813 36243.0 169.039474 551843.0 169.074829 43252.0 170.023697 13988.0 170.048447 6859.0 170.060486 47579.0 171.055634 28332.0 172.039383 26054.0 173.022491 5143.0 174.055786 4560.0 175.049789 12304.0 177.041397 25316.0 179.060242 110805.0 180.0439 15953.0 180.06778 6433.0 181.038452 7336.0 181.075485 18854.0 182.043961 4760.0 182.06076 32036.0 183.055191 125544.0 183.071274 6403.0 184.024399 4061.0 184.040878 4790.0 184.062775 21599.0 185.033447 175248.0 185.070801 46853.0 185.394028 3639.0 186.041672 21125.0 187.051071 26297.0 188.033661 15342.0 190.04953 19594.0 191.060837 4458.0 192.068069 21360.0 193.0569 4244.0 193.075989 37307.0 194.060089 13436.0 194.081146 4407.0 195.05513 47968.0 196.038956 18204.0 196.062729 41399.0 197.033203 52124.0 197.06987 43462.0 198.020294 9431.0 198.039627 66152.0 199.050079 15357.0 200.033997 39932.0 200.057724 26415.0 201.043472 5861.0 201.064789 35145.0 207.05542 37561.0 208.038666 5229.0 208.062531 14263.0 209.046875 16347.0 209.07077 15689.0 210.01825 20717.0 210.055862 27991.0 211.050201 80301.0 212.033157 23390.0 213.029022 44895.0 213.065033 19941.0 214.037125 16690.0 215.044479 35358.0 216.028549 33783.0 216.050049 9417.0 221.070633 34782.0 222.055893 54558.0 222.078384 6298.0 223.046997 5209.0 223.061768 18964.0 223.083282 4896.0 224.034409 7204.0 224.056808 44519.0 225.041412 13666.0 225.064743 23336.0 225.088623 4726.0 226.050629 25374.0 227.04425 4498.0 228.028778 33337.0 229.036392 14313.0 229.060471 7007.0 233.071625 5019.0 235.049911 461479.0 236.056915 42160.0 237.065201 36687.0 238.013031 4732.0 238.049469 58391.0 238.073975 5251.0 239.045822 18365.0 239.081573 4947.0 240.042038 5415.0 240.066177 7401.0 241.060257 18368.0 245.057144 3447.0 249.065567 23467.0 250.049026 61135.0 250.074066 13334.0 251.049896 19255.0 251.082077 7004.0 252.025757 6653.0 252.052292 87178.0 253.036987 12273.0 253.060562 238202.0 254.043304 22396.0 255.051941 27203.0 256.023621 36747.0 256.059631 21358.0 257.057312 8808.0 263.044891 41943.0 264.052887 25558.0 265.060242 19149.0 266.0448 64295.0 267.048462 7409.0 267.076599 75721.0 268.02948 6937.0 268.059937 125763.0 269.05777 15892.0 270.042511 6218.0 270.064758 41323.0 271.046478 19967.0 278.067474 20580.0 279.041199 4979.0 279.075287 12713.0 280.047455 41729.0 281.055267 627953.0 282.063446 574126.0 283.047272 174811.0 294.040649 4263.0 295.071808 34534.0 296.080231 199917.0 297.0495 17920.0 298.057983 2323593.0 299.041779 18851.0 308.042236 155313.0 309.051819 4966.0 311.06665 7401.0 312.049561 438264.0 313.081268 48331.0 325.044891 212290.0 327.060822 3936.0 329.078308 5086.0 340.070404 38799.0 357.071075 669239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120254 PEPMASS=373.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran -3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N2O8/c1-25-17(22)13-12(9-4-2-3-5-10(9)19(23)24)15-14(27-16(13)18)11(21)6-8(7-20)26-15/h2-6,12,20H,7,18H2,1H3 INCHIAUX=QVNCBRMSRLGETO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120254 SCANS=17819 58.63483 2140.0 62.18652 2296.0 63.077919 2568.0 65.998177 414479.0 70.014069 2082.0 71.013969 2124.0 82.399651 3368.0 87.671692 2269.0 98.024773 444993.0 99.008904 10912.0 102.034599 4077.0 104.28949 3620.0 128.545914 2534.0 141.018723 20908.0 144.04567 4960.0 146.961609 23279.0 156.046097 2917.0 161.036194 15838.0 168.046066 10625.0 169.040604 5310.0 170.06105 5227.0 174.956741 12088.0 184.040817 15043.0 196.040741 11689.0 198.056259 5810.0 209.534592 3268.0 209.555161 4280.0 226.052841 3212.0 242.046631 13459.0 254.047577 9975.0 266.985352 2954.0 270.042786 3539.0 286.658813 2475.0 297.053253 2929.0 304.914917 13937.0 355.065094 3267.0 380.924103 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120255 PEPMASS=192.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-nitrophenyl)prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+ INCHIAUX=XMMRNCHTDONGRJ-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120255 SCANS=17820 59.82822 2033.0 61.987919 65689.0 66.758789 2334.0 73.972168 2611.0 82.421448 2267.0 86.889183 1857.0 91.157143 1873.0 117.034431 15357.0 121.029243 3333.0 148.040359 63625.0 148.05275 4159.0 163.951965 2813.0 190.218552 2016.0 192.030151 4234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120256 PEPMASS=385.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(4-nitrophenyl)prop-2-enoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+ INCHIAUX=XMMRNCHTDONGRJ-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120256 SCANS=17821 72.555893 2419.0 92.395714 2487.0 112.985268 5137.0 117.025436 3606.0 117.034523 76697.0 121.021927 2932.0 121.029633 44706.0 123.045189 4437.0 130.230423 2501.0 133.029327 16217.0 136.235001 2726.0 148.040421 310569.0 164.036301 3369.0 192.030365 472780.0 208.977249 3020.0 208.998077 10491.0 222.64769 2538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120257 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dimethoxyflavanone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2CC(=O)c3ccccc3O2)c1OC INCHI=InChI=1S/C17H16O4/c1-19-15-9-5-7-12(17(15)20-2)16-10-13(18)11-6-3-4-8-14(11)21-16/h3-9,16H,10H2,1-2H3 INCHIAUX=JQWFJSITMYCDOV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120257 SCANS=17822 53.00275 3925.0 53.039089 4243.0 55.018318 18466.0 56.965099 4752.0 60.5369 3028.0 65.038971 271616.0 66.740463 3217.0 68.997452 4817.0 71.049377 35920.0 79.054619 26088.0 81.070137 13616.0 91.054314 78391.0 92.376747 3060.0 93.033531 92074.0 94.041634 4867.0 95.049088 45865.0 98.036263 28897.0 99.043961 10614.0 103.054161 45391.0 105.069687 18467.0 107.049026 379615.0 109.028267 5266.0 109.064697 17804.0 109.142731 3192.0 111.044167 44405.0 118.651993 3246.0 119.04908 91508.0 120.056473 4573.0 121.028343 4763047.0 121.376091 3231.0 122.036057 12413.0 123.043961 13443.0 124.052094 6280.0 129.032776 3555.0 131.049011 19259.0 132.057144 5147.0 133.028244 3367.0 135.08017 6195.0 135.257355 2922.0 136.051788 13198.0 137.059631 320385.0 139.039047 5488.0 139.075623 17018.0 141.114822 3475.0 145.063751 4319.0 146.034378 3144.0 147.043869 419073.0 148.051895 45861.0 149.060211 6290.0 150.067596 4079.0 153.070267 15330.0 155.085861 10856.0 157.064667 5678.0 157.69754 2969.0 163.075104 24933.0 165.05423 25621.0 165.070206 44927.0 176.046738 157738.0 179.086044 3959.0 181.065018 15269.0 182.071884 5360.0 183.08017 66424.0 187.728027 2751.0 191.070038 340141.0 199.075912 14147.0 208.088776 5138.0 209.058975 11764.0 211.07489 42215.0 215.106506 5568.0 218.817017 2669.0 221.059845 6153.0 223.075043 4319.0 224.082123 4007.0 225.091919 11738.0 226.062195 6265.0 227.070023 24105.0 233.818329 3032.0 235.075516 3843.0 239.071228 3779.0 239.10582 4154.0 243.101242 159102.0 251.069717 24665.0 252.078613 5545.0 255.063828 26780.0 267.10202 4257.0 269.082947 4475.0 270.08725 30604.0 285.111603 492974.0 285.203186 90540.0 303.017639 18127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120258 PEPMASS=359.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)ccc1O INCHI=InChI=1S/C19H18O7/c1-23-14-7-5-11-15(26-19(22)17(11)18(14)25-3)9-13(21)10-4-6-12(20)16(8-10)24-2/h4-8,15,20H,9H2,1-3H3 INCHIAUX=RJRUWUYYTDHBGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120258 SCANS=17823 50.01564 23314.0 51.02338 21126.0 51.74078 10806.0 52.031361 19871.0 53.002609 21496.0 53.03896 51577.0 55.01836 209203.0 57.034019 147347.0 59.333401 9605.0 65.038986 789081.0 67.017967 51770.0 67.054619 938653.0 68.997452 139119.0 69.034027 15267.0 71.013123 311809.0 71.049026 24994.0 77.038757 84579.0 79.01799 47779.0 79.054482 148821.0 80.025963 91082.0 80.793732 10743.0 81.033661 44089.0 83.012833 13398.0 84.020821 207958.0 85.02858 371488.0 91.054031 100784.0 93.033234 54751.0 95.012733 289613.0 95.049149 282721.0 99.043701 16041.0 99.981819 10410.0 102.046494 15688.0 103.054298 152833.0 105.033318 22904.0 105.044487 38522.0 105.069817 910107.0 107.048721 26150.0 108.02047 1177723.0 109.028267 210520.0 111.00827 14003.0 111.044037 140472.0 112.007294 19377.0 112.015457 439483.0 115.054031 216054.0 118.041237 209211.0 119.048767 14674.0 120.057457 11317.0 121.029213 31829.0 121.039597 51054.0 123.043762 88286.0 127.039093 146401.0 129.412308 11058.0 131.048859 55311.0 132.056915 26577.0 133.028168 17766.0 133.064743 860778.0 135.044144 108349.0 136.015381 271682.0 137.023239 26233.0 139.038849 53514.0 141.054459 1092526.0 143.059921 39112.0 146.036087 213627.0 147.04454 40628.0 148.051895 203965.0 149.023666 18951.0 150.030762 40525.0 150.558716 13612.0 151.038788 34775108.0 151.049637 2116687.0 152.047256 11837.0 160.05188 23151.0 161.059326 286716.0 163.024048 18809.0 163.038605 204854.0 163.075211 278760.0 173.060547 18100.0 176.045761 63835.0 178.025833 52944.0 191.070068 6156166.0 193.049301 989841.0 193.079086 14678.0 239.070663 17027.0 281.72467 12908.0 285.075653 11791.0 288.654968 12375.0 299.091339 61686.0 341.100708 105770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120259 PEPMASS=357.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)ccc1O INCHI=InChI=1S/C19H18O7/c1-23-14-7-5-11-15(26-19(22)17(11)18(14)25-3)9-13(21)10-4-6-12(20)16(8-10)24-2/h4-8,15,20H,9H2,1-3H3 INCHIAUX=RJRUWUYYTDHBGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120259 SCANS=17824 65.039459 16943.0 67.018677 237281.0 68.99794 30424.0 79.957108 12971.0 80.026756 225233.0 81.034363 76238.0 82.40419 15142.0 83.013802 32763.0 92.386574 17029.0 93.034607 734918.0 95.01384 445587.0 95.050453 28228.0 103.055672 94596.0 105.034683 632727.0 105.042793 22330.0 105.071022 113627.0 107.013817 175244.0 108.021828 1535661.0 109.029503 321984.0 111.008759 200079.0 112.988327 18373.0 115.055328 58324.0 117.034531 97104.0 118.04213 20893.0 118.6642 16584.0 119.050377 549083.0 120.936783 18231.0 121.02964 12180466.0 123.008858 2303851.0 123.045013 212641.0 124.016739 215396.0 125.024323 133756.0 131.050125 283526.0 132.021606 58921.0 133.02977 176002.0 133.065948 325134.0 134.037369 236025.0 135.008667 65129.0 135.045029 148601.0 136.016708 53089.0 138.032242 181214.0 139.003937 22418.0 145.029739 217394.0 147.045273 557361.0 148.016632 55065.0 148.052567 33349.0 149.024506 4938024.0 149.060669 317831.0 150.032761 29106.0 151.003708 393823.0 158.037598 19009.0 160.016556 76855.0 161.024612 376353.0 162.032288 16090.0 163.004044 248593.0 163.040009 165593.0 163.076477 54908.0 167.050476 18523.0 169.065292 23571.0 171.044556 16980.0 173.02446 545749.0 174.033234 16906.0 175.039902 30157.0 176.011581 1014452.0 177.019653 165994.0 181.065598 15815.0 184.053543 17040.0 187.039062 19440.0 191.035202 1309899.0 193.050278 63775.0 193.067825 17489.0 195.045609 131826.0 195.081268 117062.0 196.053619 175053.0 197.060654 145598.0 199.039993 23255.0 205.051529 23179.0 207.06488 206548.0 207.084427 19256.0 208.053207 55647.0 208.3367 61144.0 209.062424 109319.0 210.068527 76006.0 211.040466 133683.0 211.076477 240452.0 212.048248 248064.0 213.055573 61019.0 214.558014 14697.0 217.012589 22870.0 223.040024 127546.0 223.076645 132646.0 224.023102 16112.0 224.047882 500770.0 225.021103 17952.0 225.055771 243755.0 225.092407 62820.0 226.026947 24995.0 226.063538 121131.0 227.033661 18721.0 227.071991 108440.0 237.056915 98023.0 238.063522 110144.0 239.035309 352180.0 239.071381 904351.0 240.04306 1705780.0 241.050781 60857.0 241.088837 95974.0 250.028564 15756.0 251.034927 92412.0 251.070755 23317.0 252.042816 68418.0 252.078812 29648.0 253.05069 268565.0 253.082031 45351.0 254.058716 2399067.0 255.066528 727755.0 256.038391 83137.0 265.050598 23862.0 267.030884 150186.0 267.066101 1578709.0 268.037933 2506780.0 269.046234 209767.0 269.082214 863623.0 269.115204 28148.0 271.06073 178649.0 281.046173 19453.0 281.082062 20849.0 282.053589 904502.0 283.061462 1605078.0 284.033264 112830.0 284.065887 41351.0 285.041382 64388.0 296.030884 17552.0 297.076996 2353293.0 298.083008 214232.0 299.056915 95940.0 312.028503 225349.0 313.071198 28287.0 313.107513 309936.0 314.079529 62017.0 327.050812 178027.0 330.072113 27213.0 341.06601 73700.0 342.074768 7862761.0 355.367554 18890.0 357.09845 31678056.0 357.591431 35825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120260 PEPMASS=381.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3-hydroisobenzofura n-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)ccc1O INCHI=InChI=1S/C19H18O7/c1-23-14-7-5-11-15(26-19(22)17(11)18(14)25-3)9-13(21)10-4-6-12(20)16(8-10)24-2/h4-8,15,20H,9H2,1-3H3 INCHIAUX=RJRUWUYYTDHBGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120260 SCANS=17825 70.113007 9210.0 73.586327 7645.0 88.952957 9143.0 89.080833 7923.0 91.975327 9478.0 105.069946 66114.0 123.575523 9260.0 133.064651 63300.0 136.209091 9836.0 144.080139 9379.0 151.039032 57163.0 161.059586 17966.0 163.074341 17166.0 172.075287 14626.0 173.021118 45958.0 191.069809 118811.0 215.030563 9457.0 261.780609 9858.0 285.492157 11167.0 296.383453 9915.0 317.277924 9746.0 338.091614 11279.0 341.304535 9381.0 366.068298 70039.0 381.093994 18622736.0 399.104767 16452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120261 PEPMASS=364.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(3,4,5-trimethoxyphenyl)-1,3,4-trihydrobenzo[h]quinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(O)=Nc3c2ccc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H21NO4/c1-25-18-10-14(11-19(26-2)22(18)27-3)17-12-20(24)23-21-15-7-5-4-6-13(15)8-9-16(17)21/h4-11,17H,12H2,1-3H3,(H,23,24) INCHIAUX=GEZCJKIEQAXQPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120261 SCANS=17826 66.742317 3314.0 68.613953 2775.0 73.953697 3374.0 92.380676 4186.0 103.054169 7295.0 115.053993 7141.0 127.054573 4796.0 136.211121 3660.0 141.070557 6202.0 142.065109 18201.0 142.844299 3927.0 151.054276 13214.0 154.062424 3919.0 165.054413 4505.0 167.072708 17982.0 168.08078 62214.0 169.064865 99048.0 170.060104 37435.0 177.057449 31516.0 178.065094 1626433.0 179.059753 30693.0 180.077972 17605.0 195.065933 12277.0 195.365692 7413.0 196.075668 7636103.0 196.789215 6773.0 219.091095 50577.0 333.291382 3825.0 364.151489 38190.0 364.199738 3864.0 364.220398 3181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120262 PEPMASS=386.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(3,4,5-trimethoxyphenyl)-1,3,4-trihydrobenzo[h]quinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(O)=Nc3c2ccc2ccccc32)cc(OC)c1OC INCHI=InChI=1S/C22H21NO4/c1-25-18-10-14(11-19(26-2)22(18)27-3)17-12-20(24)23-21-15-7-5-4-6-13(15)8-9-16(17)21/h4-11,17H,12H2,1-3H3,(H,23,24) INCHIAUX=GEZCJKIEQAXQPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120262 SCANS=17827 57.05434 2521.0 60.537399 2331.0 73.954193 2707.0 118.650627 2903.0 208.73468 11884.0 386.135895 733115.0 404.14679 3706.0 427.163635 14008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120263 PEPMASS=408.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazol idinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2N=C(O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 INCHI=InChI=1S/C21H19N3O6/c1-12-3-5-14(6-4-12)22-18(25)10-24-20(26)15(23-21(24)27)7-13-8-16(28-2)19-17(9-13)29-11-30-19/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,27)/b15-7+ INCHIAUX=BHJYQXRYNDTLHD-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120263 SCANS=17828 65.998093 63685.0 68.997711 466859.0 69.008957 81054.0 81.993149 201821.0 82.016647 86387.0 82.404442 18159.0 84.008629 29598.0 90.034431 37926.0 95.013573 18897.0 95.024849 117993.0 97.004066 28022.0 99.019997 31966.0 103.018837 22358.0 103.042397 18776.0 104.026581 25739.0 104.29422 19880.0 106.029427 23383.0 106.058258 27587.0 106.065979 558202.0 108.02137 149265.0 109.003929 29443.0 110.011833 119062.0 111.019791 14310.0 113.401016 14783.0 116.026573 126328.0 117.034393 32262.0 118.029694 480064.0 118.66568 18230.0 119.037323 30833.0 119.048813 16069.0 120.04541 29664.0 121.029129 75335.0 122.024384 19000.0 122.036827 25199.0 123.019836 2151706.0 124.016693 32067.0 129.866867 13273.0 130.029587 102452.0 130.041428 34489.0 130.1026 15020.0 131.013977 197371.0 131.037338 351199.0 131.061264 21464.0 132.021545 887509.0 132.045151 91082.0 133.02916 80711.0 134.025192 41663.0 134.037155 138704.0 134.048172 16207.0 134.060623 23590.0 136.016525 165666.0 136.041199 19275.0 137.024139 120664.0 143.024994 242204.0 144.020554 40098.0 144.045273 97899.0 145.016937 34935.0 145.028992 106808.0 145.040543 263206.0 145.052994 27676.0 146.02446 1895035.0 146.03717 464339.0 147.03244 1916328.0 147.044235 94581.0 148.0168 17196.0 148.039993 333388.0 149.024338 27743.0 149.048004 85654.0 150.031708 25765.0 151.039963 25991.0 155.012863 15016.0 156.033386 18402.0 157.04129 26204.0 158.024399 77648.0 158.037598 21550.0 159.008636 584043.0 159.032043 259737.0 159.045059 276556.0 160.016602 428975.0 160.040054 543233.0 160.053009 23264.0 161.011368 24763.0 161.022903 123983.0 161.035355 150199.0 161.048126 488646.0 161.071152 253399.0 162.019028 58269.0 162.032166 174530.0 162.055542 230667.0 163.086899 20143.0 170.024948 40310.0 171.019073 33792.0 171.033081 84386.0 172.027191 86343.0 172.040878 74067.0 173.035843 215369.0 174.019333 1113415.0 174.032669 339689.0 174.056046 53763.0 175.027069 2008960.0 175.054306 121723.0 176.010086 19751.0 176.018402 23249.0 176.03537 489042.0 177.01828 54577.0 177.044144 62294.0 185.0354 117791.0 186.019485 90669.0 186.043137 120445.0 186.059021 26406.0 187.014359 1649018.0 187.053711 251045.0 188.035172 840009.0 188.058701 207526.0 189.029083 390777.0 189.043564 906201.0 189.066711 3372897.0 190.051071 551029.0 198.018997 25987.0 199.027191 85108.0 200.022491 64552.0 201.029633 213077.0 202.014526 203599.0 202.037811 139466.0 203.022202 539112.0 203.046005 551600.0 204.033066 25927.0 204.052841 159347.0 205.036835 15545.0 210.477585 31913.0 213.030563 202525.0 214.013336 31090.0 214.035767 144408.0 214.05481 509027.0 215.022278 149759.0 215.046143 151083.0 216.0159 465970.0 216.05423 103766.0 217.023697 1086100.0 218.032288 155383.0 218.047363 138148.0 219.040268 27954.0 229.023514 285126.0 230.033569 151579.0 231.040756 2015224.0 232.048569 1030116.0 233.056717 101588.0 236.070648 18883.0 238.086472 174017.0 241.025085 31162.0 242.033676 69614.0 243.016724 21441.0 243.042084 60433.0 244.012573 32893.0 244.049194 74446.0 245.021774 148278.0 245.054855 152928.0 246.028793 79848.0 246.063171 114426.0 247.072281 239964.0 248.044174 66026.0 250.089722 24261.0 257.02005 815019.0 258.041016 678051.0 259.035797 292857.0 260.042908 221138.0 261.050964 252425.0 264.038269 463656.0 273.051483 100806.0 274.061707 32722.0 275.066833 944421.0 277.097321 72919.0 278.052765 28634.0 278.083282 62031.0 285.014923 134672.0 292.034393 36330.0 301.046112 449211.0 308.102875 70994.0 320.104309 133854.0 321.086517 152600.0 329.884888 17894.0 335.093536 34646.0 336.099548 424005.0 337.106812 129779.0 348.09671 141290.0 349.108154 121417.0 363.086304 84123.0 364.093597 2150833.0 365.100861 782214.0 377.102966 22490.0 379.117493 323766.0 380.124725 498948.0 392.08847 257415.0 393.097412 253748.0 407.111267 19541.0 408.119781 34219892.0 427.210052 19222.0 433.002472 21354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120264 PEPMASS=410.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazol idinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2N=C(O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 INCHI=InChI=1S/C21H19N3O6/c1-12-3-5-14(6-4-12)22-18(25)10-24-20(26)15(23-21(24)27)7-13-8-16(28-2)19-17(9-13)29-11-30-19/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,27)/b15-7+ INCHIAUX=BHJYQXRYNDTLHD-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120264 SCANS=17829 56.013489 14509.0 65.038986 10747.0 66.740448 10222.0 81.056778 9689.0 85.560211 9901.0 91.054314 97715.0 93.057228 98487.0 103.053909 12582.0 104.049217 95517.0 105.033112 24571.0 106.064987 17452.0 108.080704 757606.0 114.034683 10922.0 116.049477 144598.0 117.021797 10949.0 118.028091 13902.0 118.064827 39898.0 119.036713 17188.0 119.048843 14365.0 120.080681 260892.0 130.028458 20709.0 131.036194 12183.0 131.04776 11792.0 132.04425 2866665.0 133.028046 170346.0 133.052032 46947.0 134.059845 264486.0 135.043549 14096.0 136.203262 10852.0 142.028931 14494.0 144.044235 244764.0 146.023773 116715.0 146.059723 232040.0 147.04364 17291.0 148.039246 46309.0 150.05484 88248.0 158.02298 37753.0 158.046677 13689.0 159.031235 16617.0 160.039078 1998222.0 161.023163 508733.0 161.046997 41249.0 162.054611 881477.0 163.038864 216698.0 165.054184 18370.0 170.023483 44745.0 172.038849 322581.0 172.055634 10539.0 173.010941 11528.0 173.07077 18181.0 174.018799 43222.0 174.042526 36038.0 174.055298 342234.0 175.025284 12603.0 176.033661 68184.0 177.054779 89813.0 178.049576 907019.0 186.018387 48184.0 187.025894 49085.0 187.049332 15514.0 188.03392 6425824.0 189.019424 20443.0 189.042343 75254.0 189.065399 604300.0 190.049484 3171188.0 191.033508 956325.0 191.057297 696922.0 191.076797 18409.0 192.064972 101903.0 198.029877 116022.0 199.049988 12124.0 200.033752 18556.0 201.064606 41028.0 202.049881 534784.0 203.020508 95753.0 204.029556 248783.0 204.065201 302320.0 205.036285 207869.0 206.044357 603170.0 207.028931 16518.0 215.021378 22943.0 215.043945 12110.0 216.028824 7855248.0 217.040421 20394.0 217.060242 582767.0 218.044418 290832.0 219.051819 45922.0 220.060013 812465.0 230.045609 170271.0 231.015747 782147.0 232.060455 133064.0 234.039124 279652.0 236.05481 2754842.0 238.059052 11699.0 244.047043 54073.0 245.055023 390705.0 246.039108 3198118.0 247.069473 23145.0 259.069061 12451.0 260.041504 84802.0 263.065826 48666.0 264.049744 1259888.0 275.065552 9073941.0 293.076111 5797480.0 303.060333 2550535.0 303.142242 12343.0 316.09198 183236.0 335.121094 42366.0 391.017456 10829.0 392.122955 998501.0 410.133636 1318663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120265 PEPMASS=432.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazol idinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2N=C(O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 INCHI=InChI=1S/C21H19N3O6/c1-12-3-5-14(6-4-12)22-18(25)10-24-20(26)15(23-21(24)27)7-13-8-16(28-2)19-17(9-13)29-11-30-19/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,27)/b15-7+ INCHIAUX=BHJYQXRYNDTLHD-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120265 SCANS=17830 51.28886 3248.0 82.393852 3665.0 95.07151 3029.0 104.813553 2922.0 130.594315 2860.0 149.510574 3537.0 208.350754 9077.0 216.028275 5380.0 220.638885 3848.0 275.065125 3959.0 392.122009 4256.0 417.089813 5368.0 427.52356 3156.0 432.115814 5769588.0 450.128204 5464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120266 PEPMASS=817.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazol idinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2N=C(O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2 INCHI=InChI=1S/C21H19N3O6/c1-12-3-5-14(6-4-12)22-18(25)10-24-20(26)15(23-21(24)27)7-13-8-16(28-2)19-17(9-13)29-11-30-19/h3-9H,10-11H2,1-2H3,(H,22,25)(H,23,27)/b15-7+ INCHIAUX=BHJYQXRYNDTLHD-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120266 SCANS=17831 64.278664 3151.0 66.749092 3786.0 73.419197 3130.0 82.670952 3107.0 82.677231 3367.0 92.387772 4388.0 104.294029 4951.0 106.018517 3420.0 106.06562 5595.0 118.029137 3691.0 118.667023 4470.0 123.02002 16282.0 124.779602 3485.0 132.021347 4407.0 146.024429 17720.0 147.032532 17773.0 148.040237 3576.0 161.048569 5749.0 171.251724 3468.0 174.019531 7347.0 175.027176 19806.0 176.034836 5038.0 187.014679 6695.0 188.035263 4794.0 189.046387 4941.0 189.066727 33963.0 190.049774 4400.0 203.044937 5564.0 214.051605 3905.0 217.024475 7850.0 231.041763 14891.0 232.048615 8564.0 247.074402 4192.0 257.020386 6285.0 258.040771 15116.0 275.06839 6712.0 336.101349 3881.0 364.093414 32523.0 365.103943 8149.0 408.119873 463540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120267 PEPMASS=314.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Br)c1 INCHI=InChI=1S/C15H9BrO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=XQBJCRXLZYNHQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120267 SCANS=17832 68.995247 4356.0 75.306908 3042.0 78.918541 4020432.0 83.214119 2852.0 102.776932 3906.0 112.986137 4263.0 116.080353 3522.0 118.673477 3093.0 119.319633 3304.0 185.024368 17367.0 191.04837 6001.0 195.044968 6569.0 199.092361 2888.0 207.044632 33818.0 211.040009 7663.0 224.046951 3447.0 227.034897 14018.0 235.039841 428624.0 239.033966 34422.0 240.043304 5147.0 242.982101 5345.0 252.041473 3079.0 255.030014 13422.0 266.987213 5037.0 268.03772 58653.0 270.976837 36730.0 283.109375 7687.0 285.962738 18740.0 286.935089 5836.0 286.970917 164865.0 294.980347 6108.0 313.510468 3886.0 314.966095 6026137.0 404.518707 3470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120268 PEPMASS=316.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Br)c1 INCHI=InChI=1S/C15H9BrO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=XQBJCRXLZYNHQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120268 SCANS=17833 72.601067 2782.0 82.988777 2829.0 92.377693 3143.0 108.020447 4153.0 150.720367 2963.0 152.063141 4161.0 153.069504 69885.0 154.077148 62940.0 158.658875 3407.0 165.069626 31950.0 168.056198 4169.0 168.69136 3498.0 176.033768 49597.0 181.064316 226080.0 182.07225 114491.0 194.072418 30063.0 204.028397 6882.0 209.059799 15747.0 210.067062 4519871.0 232.023026 42018.0 237.053909 74402.0 238.061722 1627986.0 259.069366 4449.0 260.055603 5860.0 260.990295 59294.0 263.757385 3851.0 265.115295 3711.0 288.98056 15435.0 289.080322 20154.0 316.979797 2617532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120269 PEPMASS=630.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1cccc(Br)c1 INCHI=InChI=1S/C15H9BrO3/c16-11-3-1-2-9(6-11)13-7-10-4-5-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=XQBJCRXLZYNHQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120269 SCANS=17834 92.388634 3030.0 112.985718 32871.0 121.292053 3759.0 136.221878 2750.0 154.974045 4439.0 195.257446 3213.0 208.607208 9247.0 235.039551 19772.0 274.169586 3160.0 286.972443 6505.0 290.948059 16515.0 314.966064 408511.0 358.93338 4518.0 426.853363 3814.0 795.440247 2987.0 1087.278687 3385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120270 PEPMASS=387.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bufalin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O INCHI=InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18+,19+,20-,22+,23-,24-/m1/s1 INCHIAUX=QEEBRPGZBVVINN-ONGIWDLKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120270 SCANS=17835 50.476891 3042.0 53.03907 8309.0 55.018349 6558.0 55.054779 25685.0 65.039017 19252.0 65.742401 3385.0 67.054649 240137.0 69.033913 6738.0 69.070251 42400.0 71.0495 5532.0 73.028748 4974.0 77.038719 4007.0 79.054573 318967.0 81.033783 5951.0 81.070198 426124.0 82.416039 3810.0 83.049469 13657.0 83.085777 51215.0 85.028481 5365.0 91.054413 332249.0 92.396561 3753.0 93.070053 406998.0 95.012978 31287.0 95.049316 36865.0 95.08564 320619.0 97.028328 18037.0 97.064789 15725.0 97.101067 8460.0 103.054039 16473.0 104.306061 4282.0 105.069923 482394.0 107.049187 75074.0 107.085548 497436.0 109.028358 33065.0 109.064697 18844.0 109.101212 201528.0 111.043961 5789.0 111.08049 7459.0 113.023956 4393.0 115.053978 7113.0 117.069847 98562.0 119.049492 34764.0 119.085602 305932.0 121.064796 49793.0 121.101242 226836.0 121.108727 5258.0 123.043907 75685.0 123.080299 36079.0 123.116959 32299.0 125.059067 3662.0 125.096542 7471.0 128.062012 19405.0 129.069946 67625.0 130.077972 12681.0 131.049393 8117.0 131.085602 234076.0 133.06485 61169.0 133.101242 295034.0 135.044052 60979.0 135.080643 18696.0 135.116852 184701.0 137.059601 36148.0 137.096161 6306.0 141.069641 27937.0 141.926056 3451.0 142.077179 25117.0 143.085587 155463.0 144.092926 13152.0 145.065552 40050.0 145.101212 305922.0 146.072556 8009.0 146.108887 6279.0 147.044281 22346.0 147.080627 79295.0 147.116806 327972.0 149.05983 7104.0 149.095795 7404.0 149.132507 97830.0 151.074951 7095.0 153.069458 12523.0 154.077881 4711.0 155.085266 67090.0 156.09314 4890.0 157.064896 15585.0 157.101227 125554.0 159.04483 4895.0 159.080582 41774.0 159.101822 8194.0 159.116837 247657.0 160.124847 4284.0 161.060745 14084.0 161.096191 138083.0 161.132339 236284.0 163.0755 17348.0 163.112 4055.0 163.147736 19077.0 165.055969 4182.0 165.070755 6143.0 165.091232 5280.0 167.070862 10703.0 167.085739 22470.0 168.093155 14141.0 169.064865 6751.0 169.101166 67165.0 170.108673 7326.0 171.081116 41827.0 171.116882 91809.0 172.125992 4277.0 173.096756 43614.0 173.115433 7414.0 173.132401 138602.0 175.075195 30807.0 175.111618 22303.0 175.148071 52241.0 177.091751 14840.0 179.085815 8431.0 181.100662 40798.0 182.109192 7801.0 183.08078 19594.0 183.116699 77470.0 185.096161 27524.0 185.132339 85479.0 187.075668 14581.0 187.110916 17973.0 187.148132 68353.0 189.090637 46674.0 189.126114 6030.0 189.163635 8043.0 191.106766 16631.0 193.101273 13431.0 195.11673 46394.0 197.09613 23037.0 197.132309 64934.0 199.073822 4368.0 199.112717 12977.0 199.147888 80933.0 200.658203 3656.0 201.091293 20147.0 201.127991 13500.0 201.16362 42692.0 203.106827 13264.0 203.14325 3731.0 205.102173 5686.0 205.122345 5331.0 207.117416 18083.0 208.663315 18461.0 209.096695 5526.0 209.13208 39935.0 211.112183 13205.0 211.147308 33528.0 213.092697 6939.0 213.12738 20937.0 213.162506 36625.0 215.106705 14901.0 215.143036 14093.0 215.179535 43342.0 217.122604 13807.0 217.19519 5775.0 221.097229 4518.0 221.132568 8251.0 223.111969 12277.0 223.149063 24827.0 225.127975 19832.0 225.163116 25178.0 227.107986 4045.0 227.14357 6726.0 227.178741 15390.0 229.122269 16768.0 229.194733 15163.0 231.137848 14024.0 235.148483 16640.0 237.126892 6042.0 237.163177 14835.0 239.178299 7993.0 241.121735 27795.0 241.155884 4162.0 241.195923 4617.0 243.138077 32886.0 245.153412 6933.0 249.164001 7090.0 251.180176 6017.0 253.194107 28854.0 255.138412 18434.0 255.210602 171569.0 257.152771 19006.0 257.22464 8524.0 263.178925 5751.0 265.194946 8043.0 267.207886 23757.0 269.15332 17861.0 273.221466 19753.0 277.159058 4434.0 289.194885 4440.0 291.175537 3710.0 291.211517 17057.0 295.167603 14065.0 295.240631 3658.0 305.189789 7023.0 305.22644 21093.0 309.183105 6019.0 315.211578 5368.0 323.236328 23819.0 333.221283 40132.0 341.248169 20633.0 351.23172 243297.0 369.241943 182231.0 387.252716 3370478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120271 PEPMASS=409.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bufalin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O INCHI=InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18+,19+,20-,22+,23-,24-/m1/s1 INCHIAUX=QEEBRPGZBVVINN-ONGIWDLKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120271 SCANS=17836 120.387917 3052.0 182.141449 2742.0 260.893402 2753.0 277.805023 2738.0 327.018127 3298.0 409.23468 3364265.0 427.245056 346161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120272 PEPMASS=431.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bufalin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O INCHI=InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18+,19+,20-,22+,23-,24-/m1/s1 INCHIAUX=QEEBRPGZBVVINN-ONGIWDLKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120272 SCANS=17837 51.7146 2256.0 52.464111 2654.0 57.186069 2162.0 65.886841 2001.0 104.314484 3496.0 208.743195 12765.0 316.545654 2442.0 337.325073 2337.0 386.201996 2631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120273 PEPMASS=421.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bufalin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O INCHI=InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18+,19+,20-,22+,23-,24-/m1/s1 INCHIAUX=QEEBRPGZBVVINN-ONGIWDLKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120273 SCANS=17838 58.695679 2137.0 82.420349 3834.0 98.88031 2543.0 110.800911 2131.0 135.995682 2173.0 148.957428 3403.0 149.50618 2513.0 284.934357 3267.0 518.713989 2328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120274 PEPMASS=384.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropur in-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O3S/c1-10-13(21-17(26-10)11-4-6-12(25-3)7-5-11)8-27-18-22-14-15(23(18)2)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=IKXCICPDRKELQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120274 SCANS=17839 57.045349 88567.0 58.99559 62296.0 69.033943 31716.0 79.030441 16222.0 82.407173 15545.0 83.024353 23956.0 84.985329 169533.0 86.006149 17961.0 98.005943 22306.0 103.444023 17195.0 104.297508 17244.0 106.039886 34594.0 107.023903 68067.0 108.055313 150425.0 110.035042 30543.0 111.001579 20423.0 111.042549 72490.0 119.036163 27596.0 124.049759 107343.0 125.016861 76891.0 126.012291 27862.0 127.035187 99928.0 132.044022 28896.0 133.05127 155149.0 133.064529 94167.0 134.059845 6032121.0 135.043869 32243.0 136.037949 27570.0 137.045593 836337.0 139.991287 326070.0 140.027466 62490.0 142.045975 96621.0 149.045624 1146882.0 150.011322 26124.0 150.053421 1372538.0 150.996185 317790.0 151.061234 3158384.0 152.027298 164789.0 153.011139 30409.0 153.02272 100996.0 154.007202 96723.0 154.046539 142059.0 159.041016 89476.0 161.045395 321829.0 162.053299 715589.0 163.06105 1308341.0 167.039352 16472.0 168.022385 822859.0 170.037979 126862.0 172.036575 68645.0 174.052292 2027427.0 177.022217 145942.0 179.056244 77392.0 181.017548 14281467.0 182.024933 411143.0 182.041183 217181.0 183.03334 317302.0 185.044388 85794.0 186.032562 94631.0 194.328735 22031.0 195.033234 42965028.0 195.740814 19218.0 200.032135 157061.0 202.085892 13165654.0 208.004227 18988.0 213.04335 338513.0 222.04303 119898.0 222.168274 37213.0 223.027985 49799228.0 223.894547 34325.0 236.059738 363432.0 364.064606 113322.0 366.061707 200992.0 384.069763 3916958.0 384.109955 355278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120275 PEPMASS=406.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropur in-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O3S/c1-10-13(21-17(26-10)11-4-6-12(25-3)7-5-11)8-27-18-22-14-15(23(18)2)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=IKXCICPDRKELQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120275 SCANS=17840 69.033829 21010.0 73.381859 3949.0 73.958794 3569.0 76.924606 3073.0 82.40316 3268.0 103.523277 3573.0 104.294197 3365.0 106.382973 3685.0 119.036423 8578.0 133.06459 33493.0 134.059967 2395219.0 173.042831 4726.0 175.086258 5180.0 202.086105 3460642.0 204.007385 174636.0 205.015213 606400.0 242.490616 3664.0 243.11586 3968.0 245.010117 7889.0 406.054016 4388514.0 406.097931 2504315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120276 PEPMASS=382.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropur in-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O3S/c1-10-13(21-17(26-10)11-4-6-12(25-3)7-5-11)8-27-18-22-14-15(23(18)2)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=IKXCICPDRKELQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120276 SCANS=17841 57.975201 554240.0 64.006157 30641.0 65.014023 45559.0 65.998039 64499.0 66.009148 27878.0 73.970673 9959.0 79.024857 14855.0 79.029877 435446.0 79.390121 6650.0 92.025063 46710.0 92.399811 9166.0 95.02475 35841.0 106.040894 177629.0 110.035698 7723.0 111.001732 12021.0 118.040451 24197.0 120.020103 12538.0 122.035751 196403.0 122.989227 42475.0 124.981613 9248.0 125.017792 111496.0 126.996758 12637.0 134.023224 268091.0 135.031174 80956.0 136.051163 16091.0 137.004852 89663.0 137.046555 143310.0 138.012909 898761.0 138.983551 9872.0 140.028976 25686.0 145.026535 15522.0 147.030945 262675.0 149.046631 4286725.0 150.012711 41399.0 151.991776 34190.0 152.028503 769896.0 153.00061 8198.0 153.02327 8871.0 160.03804 186242.0 161.0466 32261.0 162.054245 77555.0 164.057434 261812.0 164.987671 10086.0 165.024124 35536.0 165.041412 381697.0 165.627731 7305.0 165.994843 51544.0 166.00882 8731.0 166.031845 8569.0 167.002304 16756.0 168.995438 10069.0 171.007935 8184.0 176.998734 145627.0 177.994995 32011.0 179.003067 1448742.0 179.381531 7092.0 179.841217 13485.0 180.010941 11867327.0 181.018692 11428369.0 181.656555 7277.0 184.003998 8018.0 185.032639 219642.0 190.036667 53847.0 191.016998 21292.0 191.992447 164784.0 193.018692 994761.0 195.034317 2221679.0 196.963852 6388.0 196.987976 15535.0 199.024765 2264664.0 200.033707 8523.0 204.00972 752419.0 204.052673 42136.0 211.048309 43261.0 211.998413 274459.0 212.085114 11664.0 216.993118 15602.0 221.013657 1011748.0 230.996307 15310.0 232.004715 1880605.0 249.040344 12641.0 250.046387 155287.0 265.070526 382657.0 279.074066 13610.0 288.070465 14088.0 292.044678 92521.0 293.052643 183458.0 307.065186 8756.0 308.076416 4263970.0 311.058044 34479.0 324.053223 85167.0 338.073792 7832.0 339.052368 112427.0 348.06897 10519.0 382.059113 9774800.0 524.624695 7262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120277 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2,3-dihydroxy-4-methoxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1O INCHI=InChI=1S/C9H10O4/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-4,11-12H,1-2H3 INCHIAUX=VCONERRCKOKCHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120277 SCANS=17842 55.934929 14695.0 56.942768 125598.0 58.570839 2274.0 72.937561 324662.0 74.953148 5675.0 81.034019 6151.0 88.932442 23439.0 89.939934 20051.0 90.94796 150448.0 95.0494 24352.0 99.948212 19768.0 102.948372 4766.0 103.193283 2953.0 104.277733 2461.0 105.033401 19870.0 106.942757 26080.0 107.9505 18478.0 108.958397 18059.0 109.028526 100980.0 112.955963 3259.0 113.963791 369788.0 114.328438 2570.0 117.958511 4712.0 118.942703 14712.0 118.967209 5297.0 123.044029 58157.0 123.080521 3855.0 124.953194 11595.0 125.961609 21318.0 126.031181 110988.0 129.958542 3242.0 130.966461 40593.0 131.974304 142991.0 132.94516 3365.0 133.256561 2604.0 136.953156 6323.0 141.054672 464406.0 141.958786 98815.0 148.97702 49448.0 149.02356 5545.0 150.031189 363347.0 150.956802 11036.0 151.039307 14726.0 153.01857 6140.0 154.990082 23881.0 157.952942 3150.0 159.969284 112269.0 165.054749 303929.0 168.040039 5444.0 182.985565 21971.0 183.065308 2483435.0 204.180405 2459.0 295.940857 2418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120278 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-acetyl-2,3-dihydroxy-4-methoxybenzene CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1O INCHI=InChI=1S/C9H10O4/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-4,11-12H,1-2H3 INCHIAUX=VCONERRCKOKCHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120278 SCANS=17843 55.162762 1908.0 56.58725 2000.0 66.746307 2815.0 68.995461 68228.0 82.402077 2277.0 83.067947 2045.0 86.986557 3267.0 92.920067 9038.0 92.993736 131807.0 93.000076 4431.0 112.985771 41512.0 118.660599 2425.0 130.992401 20297.0 136.910645 4037.0 136.983582 187690.0 137.024429 3735.0 151.003296 2470.0 152.917038 2535.0 165.019257 10137.0 166.027176 982507.0 180.973099 35276.0 180.989441 241190.0 181.050674 219792.0 181.069214 5376.0 181.897354 2448.0 185.740662 2811.0 209.135849 4864.0 236.731476 2381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120279 PEPMASS=205.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-2,3-dihydroxy-4-methoxybenzene CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(C)=O)c(O)c1O INCHI=InChI=1S/C9H10O4/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-4,11-12H,1-2H3 INCHIAUX=VCONERRCKOKCHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120279 SCANS=17844 55.934959 2253.0 56.965439 4039.0 66.740044 2129.0 73.953117 2570.0 76.504662 2232.0 78.13784 1929.0 84.959976 4571.0 104.287956 1778.0 107.787079 1938.0 116.050034 3554.0 121.671577 2034.0 149.023346 8576.0 181.988647 2315.0 187.051071 3942.0 199.998993 15588.0 205.044449 11478.0 205.064301 38501.0 206.063675 7832.0 209.123611 2238.0 218.009598 3835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120280 PEPMASS=478.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C23H28BrNO5/c1-11(2)30-22(28)18-12(3)25-15-9-23(4,5)10-16(26)20(15)19(18)13-7-14(24)21(27)17(8-13)29-6/h7-8,11,19,25,27H,9-10H2,1-6H3 INCHIAUX=PAJOMZBUVDHRHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120280 SCANS=17845 53.754219 3344.0 53.805389 2634.0 57.685699 2604.0 66.739304 3478.0 106.022942 3462.0 112.917236 3283.0 118.652229 3320.0 122.059921 16435.0 138.753876 3523.0 150.054901 116116.0 160.039825 12615.0 178.049744 579406.0 188.106613 30874.0 189.115829 3848.0 190.122498 4606.0 204.065887 7150.0 216.101395 75558.0 234.112213 3111624.0 240.065399 3828.0 276.159058 1233384.0 322.142395 5602.0 324.124207 6957.0 338.140625 3972.0 374.039337 4793.0 386.038086 5294.0 402.034454 4013.0 403.039246 3289.0 418.063446 37185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120281 PEPMASS=476.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C23H28BrNO5/c1-11(2)30-22(28)18-12(3)25-15-9-23(4,5)10-16(26)20(15)19(18)13-7-14(24)21(27)17(8-13)29-6/h7-8,11,19,25,27H,9-10H2,1-6H3 INCHIAUX=PAJOMZBUVDHRHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120281 SCANS=17846 68.99781 3777.0 78.735367 5054.0 78.918694 7821243.0 81.033607 4324.0 82.402573 5103.0 84.109749 4642.0 89.115128 4710.0 94.06636 5954.0 104.290833 4279.0 136.218292 4247.0 140.494659 3877.0 145.798553 3873.0 146.098068 3919.0 149.047684 4619.0 160.077026 6487.0 162.056458 46368.0 170.097687 39525.0 172.076935 221737.0 174.004471 4496.0 176.07222 6167.0 177.079605 22744.0 180.103088 14996.0 185.932388 2521378.0 186.092163 72014.0 188.108215 354829.0 188.128036 6931.0 190.087463 55651.0 192.103302 5405.0 200.955841 567788.0 202.087952 7578.0 204.139725 6810.0 213.079926 6673.0 214.087738 22252.0 216.066895 105556.0 219.091034 16245.0 231.090088 25591.0 232.097412 32450.0 232.135406 8269.0 238.051437 24817.0 256.134918 4094.0 258.113739 31393.0 263.080841 7930.0 274.145233 371546.0 292.099121 5203.0 293.106689 26456.0 294.11319 22025.0 321.101044 14100.0 336.125641 5419.0 342.601135 4169.0 372.610901 3794.0 374.041046 7474.0 386.002991 34406.0 396.180603 4732.0 401.026459 3993.0 416.051544 33833.0 461.084595 7357.0 476.108582 5028184.0 478.843018 6578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120282 PEPMASS=500.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C23H28BrNO5/c1-11(2)30-22(28)18-12(3)25-15-9-23(4,5)10-16(26)20(15)19(18)13-7-14(24)21(27)17(8-13)29-6/h7-8,11,19,25,27H,9-10H2,1-6H3 INCHIAUX=PAJOMZBUVDHRHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120282 SCANS=17847 56.781769 2930.0 92.374313 3442.0 108.899643 3201.0 152.939896 3208.0 178.68631 2849.0 212.104233 13899.0 230.114487 5092.0 234.292969 3172.0 235.117493 2864.0 256.093811 22643.0 346.397919 2803.0 458.056824 148698.0 473.049194 3517.0 500.103821 2667418.0 518.113464 18789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120283 PEPMASS=522.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C23H28BrNO5/c1-11(2)30-22(28)18-12(3)25-15-9-23(4,5)10-16(26)20(15)19(18)13-7-14(24)21(27)17(8-13)29-6/h7-8,11,19,25,27H,9-10H2,1-6H3 INCHIAUX=PAJOMZBUVDHRHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120283 SCANS=17848 52.09193 2657.0 56.433189 2685.0 61.407829 2275.0 77.876556 2774.0 78.918663 94298.0 93.765533 2874.0 112.986023 6094.0 185.931808 30277.0 208.996262 8903.0 256.986023 2411.0 279.392792 2670.0 337.763031 2547.0 352.401031 2597.0 401.873932 2661.0 476.108124 77100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120284 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ETHYL GALLATE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120284 SCANS=17849 58.005821 3823.0 59.013371 7954.0 59.98489 5258.0 60.799561 3926.0 63.569881 3975.0 63.878712 3403.0 65.002991 78766.0 67.018723 85820.0 68.998009 59644.0 69.034286 69215.0 71.013634 72783.0 72.992897 84065.0 79.018806 18610.0 81.0345 17756.0 83.013786 78125.0 84.992973 8892.0 85.029251 4624.0 87.008751 34753.0 88.495758 4384.0 92.383781 5190.0 93.404694 3949.0 95.013748 68554.0 96.993347 17707.0 97.02948 68675.0 99.008698 30915.0 106.006317 7343.0 107.014153 9384.0 110.000862 64866.0 111.008812 617505.0 112.988113 8569.0 118.656967 4638.0 123.008781 109250.0 123.832352 4458.0 124.016029 72298.0 124.924522 4973.0 125.024422 3914827.0 125.996933 4703.0 126.994461 5365.0 127.003677 226763.0 136.988037 413358.0 139.003647 560347.0 140.011551 1187669.0 141.991486 17992.0 151.004227 45379.0 153.01976 4892.0 154.998581 90816.0 157.982697 4453.0 168.006439 649349.0 169.014297 3023591.0 186.704056 4318.0 196.848465 5412.0 197.045578 7949063.0 213.140137 3984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120285 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ETHYL GALLATE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120285 SCANS=17850 52.612141 2578.0 53.039169 14688.0 55.018421 6152.0 55.05476 3017.0 56.96524 243854.0 59.650719 2799.0 61.011028 24750.0 63.998219 15566.0 69.033737 31112.0 71.952347 10252.0 72.044884 12341.0 74.096764 89890.0 74.975754 5399.0 76.998657 2969.0 78.997269 3564.0 79.021751 309522.0 79.054558 13514.0 81.033699 306130.0 81.07016 15435.0 83.085716 4609.0 84.959862 18780.0 84.996452 5543.0 86.003807 28678.0 88.93663 2933.0 91.054283 23215.0 92.355339 2683.0 95.008163 3455.0 96.020607 81564.0 97.007492 5002.0 97.028526 23753.0 100.075562 19447.0 103.006683 35676.0 107.01268 323470.0 107.049026 6440.0 109.028374 546094.0 109.064751 15838.0 111.01133 4770.0 118.622482 2675.0 119.048973 6396.0 121.017212 25373.0 125.002243 13831.0 125.023262 259764.0 127.038887 850660.0 130.00087 3171.0 131.008347 4864.0 134.978561 145620.0 135.007584 46660.0 135.044464 5135.0 137.034424 15525.0 137.059464 36998.0 139.006226 4573.0 139.039169 4299.0 140.013977 22455.0 143.033813 48123.0 143.998215 11875.0 152.989838 164561.0 153.004456 49947.0 153.018005 854480.0 154.021439 14737.0 155.070587 4832.0 159.006897 21728.0 162.008774 47447.0 163.011002 3236.0 163.038239 6071.0 164.512039 4609.0 167.018723 2885.0 168.980438 2971.0 170.999725 22532.0 171.028641 421454.0 173.517532 3433.0 174.984344 14175.0 175.985336 24698.0 176.001968 3763.0 176.007477 3526.0 176.024887 21919.0 176.524658 3723.0 180.983292 3113.0 181.020538 61917.0 181.047989 23990.0 182.996246 5469.0 185.029678 5720.0 186.991257 5990.0 189.676376 2734.0 193.016785 5025.0 199.000702 3242.0 199.029312 9872.0 199.059738 58474.0 199.091995 3549.0 199.179642 20691.0 201.006927 46344.0 208.975494 13782.0 211.0271 13373.0 214.986084 2866.0 219.016327 13709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120286 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ETHYL GALLATE CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3 INCHIAUX=VFPFQHQNJCMNBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120286 SCANS=17851 66.737396 2659.0 75.79628 2386.0 85.239647 2431.0 92.237778 2712.0 92.369972 2832.0 102.948578 4945.0 104.278526 2673.0 111.008751 3061.0 125.024208 24129.0 133.330154 2286.0 140.011429 4735.0 146.938889 5267.0 165.625916 2364.0 168.006683 11652.0 169.014145 43994.0 190.928802 9953.0 197.045563 211991.0 199.060364 2404.0 211.249191 3078.0 211.270691 2420.0 224.972458 2924.0 237.023315 2939.0 249.610855 2169.0 252.971054 4587.0 253.002914 57878.0 258.912018 4974.0 267.990082 2851.0 280.998047 86468.0 284.992218 3159.0 298.972504 9644.0 326.895782 2967.0 327.001892 2848.0 348.98584 15901.0 394.968079 4204.0 723.534607 2450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120287 PEPMASS=339.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST057234 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9- INCHIAUX=DBMJZOMNXBSRED-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120287 SCANS=17852 50.534611 3965.0 53.039021 8282.0 55.054661 5382.0 57.070381 9488.0 65.038963 17080.0 67.054588 89004.0 69.066261 7985.0 69.070213 157770.0 69.086472 3827.0 73.941811 4801.0 75.02655 30626.0 79.054482 129358.0 81.070107 1045161.0 83.049408 6976.0 91.054314 281835.0 91.060753 9380.0 93.036827 30289.0 93.069832 21826.0 95.08551 237222.0 101.178268 3951.0 103.054031 121948.0 109.100899 5692.0 109.267776 4165.0 115.055557 5488.0 118.635887 5873.0 119.049118 176004.0 131.049072 865950.0 137.132645 66340.0 147.043976 2403953.0 159.043961 886357.0 159.055161 15027.0 159.05957 10187.0 163.038986 9368.0 174.030823 9983.0 175.038712 224296.0 187.039673 6021.0 191.033203 9907.0 202.024612 5168.0 203.033707 7817635.0 209.371735 16284.0 215.033859 56467.0 229.048859 17099.0 248.003159 4951.0 255.06427 5203.0 269.080414 5435.0 283.095093 6323.0 339.158417 140692.0 339.271057 47777.0 361.171143 5500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120288 PEPMASS=361.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST057234 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9- INCHIAUX=DBMJZOMNXBSRED-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120288 SCANS=17853 51.349941 2399.0 58.651569 2142.0 62.94664 2081.0 66.732628 2403.0 68.730957 1958.0 73.938606 2707.0 83.3825 2450.0 208.859619 4163.0 208.880844 4549.0 223.781021 2399.0 224.00798 37847.0 225.015671 48500.0 225.517456 2525.0 303.381653 2537.0 361.140198 72664.0 361.2724 4628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120289 PEPMASS=337.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST057234 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12 INCHI=InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9- INCHIAUX=DBMJZOMNXBSRED-DHDCSXOGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120289 SCANS=17854 60.540161 2388.0 61.21666 2442.0 65.476509 2774.0 68.026497 2274.0 68.621178 2244.0 104.292892 2979.0 132.77475 2333.0 153.927704 2285.0 172.886322 12624.0 188.623077 2797.0 189.019547 12433.0 200.881805 8262.0 201.019363 15322.0 209.061066 15994.0 210.069412 30676.0 211.039307 12162.0 214.027008 12472.0 216.017883 2652.0 223.075699 18727.0 225.055603 31127.0 226.063126 4961.0 227.035614 10022.0 239.071106 10237.0 246.017334 9591.0 251.034088 4300.0 253.051285 47370.0 254.058472 26746.0 265.050812 3559.0 267.066284 79545.0 268.866821 3716.0 281.081512 15025.0 337.144562 383599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120290 PEPMASS=208.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=SIEIOUWSTGWJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120290 SCANS=17855 51.43932 2091.0 61.98785 2370.0 66.452042 2375.0 69.951363 2015.0 73.972389 2240.0 82.423767 3341.0 87.925072 133954.0 93.034409 41807.0 95.013527 8608.0 103.920212 261880.0 104.321136 2520.0 104.928009 55773.0 105.936111 25553.0 108.021683 32678.0 118.943619 23294.0 119.915047 25747.0 120.045227 14976.0 123.007874 2513.0 123.044472 3311.0 123.946373 70019.0 136.675568 2385.0 146.024796 13674.0 148.040451 85466.0 149.048157 49900.0 151.039642 16448.0 157.863724 11621.0 159.859726 26974.0 162.055832 13521.0 162.839294 12168.0 162.933167 3603.0 163.846664 4501.0 163.942169 2504.0 164.071762 417290.0 175.02739 3751.0 179.936157 44332.0 207.931168 2793.0 208.061508 585447.0 255.481812 2844.0 411.668243 2260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120291 PEPMASS=210.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=SIEIOUWSTGWJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120291 SCANS=17856 51.02327 10615.0 53.03904 83488.0 55.01852 3120.0 68.026039 38609.0 76.025612 2918.0 77.038712 5902.0 79.018051 16631.0 79.054398 42098.0 81.033691 15929.0 83.049156 4311.0 92.025612 67104.0 95.049133 45323.0 96.020317 5522.0 105.044746 6000.0 107.048866 12832.0 111.043961 5117.0 111.414383 2507.0 118.675781 3276.0 123.043739 5392.0 125.059547 151513.0 134.639938 3675.0 135.0439 5226930.0 168.917404 3876.0 185.433655 2690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120292 PEPMASS=232.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=SIEIOUWSTGWJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120292 SCANS=17857 67.429817 2023.0 76.86718 2060.0 88.333946 1932.0 92.391853 2419.0 135.043747 9845.0 174.127975 2518.0 203.738785 2451.0 213.968262 9806.0 220.234009 2129.0 232.057617 156411.0 233.318405 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120293 PEPMASS=417.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-methoxyphenyl)carbonylamino]acetic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C10H11NO4/c1-15-8-4-2-7(3-5-8)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) INCHIAUX=SIEIOUWSTGWJGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120293 SCANS=17858 53.982689 2418.0 54.403801 2083.0 71.318626 2271.0 92.411247 2974.0 93.034561 3549.0 101.275208 2538.0 104.321663 2548.0 108.021721 3118.0 148.039871 18104.0 149.048996 3453.0 164.071564 43091.0 176.224411 2405.0 177.365463 2464.0 208.061478 322992.0 209.660965 5779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120294 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-10(2)11(6-9)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JICVQXRGWUXWMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120294 SCANS=17859 57.045151 72356.0 58.99535 73005.0 72.38102 16818.0 79.054367 88231.0 81.033157 16708.0 81.203468 15495.0 82.410271 17532.0 84.985764 219970.0 86.00631 35519.0 91.054459 139069.0 92.390053 23727.0 93.069931 29049.0 93.800842 18754.0 94.039963 27179.0 98.005867 20128.0 104.298203 21279.0 105.069946 250130.0 106.039909 90977.0 106.077744 34586.0 107.023987 43671.0 107.072937 22286.0 107.08551 722010.0 108.05584 150051.0 109.026543 16236.0 110.035011 22721.0 111.042664 108872.0 115.054062 69450.0 117.057732 28954.0 117.069847 232145.0 118.064293 35057.0 118.077553 23496.0 119.072723 214932.0 119.085587 231307.0 120.080849 203277.0 121.064621 23124.0 121.08815 56210.0 122.096451 76622.0 124.050621 170272.0 125.016891 25576.0 126.001442 28667.0 126.01123 29025.0 130.065048 428722.0 132.080673 367435.0 133.050735 117277.0 134.034912 30349.0 134.096298 2447714.0 137.045731 962408.0 137.057877 32032.0 139.991516 366109.0 140.027817 71840.0 144.080719 807545.0 145.088577 850146.0 147.06778 607529.0 147.078354 21126.0 149.045639 1120255.0 150.011124 22742.0 150.053543 1685483.0 150.996124 366124.0 151.061356 3538246.0 152.027084 141953.0 153.011261 21290.0 153.023102 145070.0 154.006668 118701.0 160.075562 501956.0 161.046143 239850.0 162.053528 801884.0 162.090576 149627.0 163.061249 1450200.0 167.036591 16333.0 168.022293 819692.0 169.905685 20885.0 170.038071 150799.0 172.01767 24319.0 176.052658 32506.0 177.022751 159887.0 179.05629 106170.0 181.017685 11146737.0 182.024902 28286.0 183.033524 237564.0 186.033005 83409.0 195.033386 30618528.0 208.707855 35234.0 208.727295 23440.0 213.04425 198849.0 220.254776 18754.0 222.044678 104818.0 223.028183 39997748.0 236.06012 183206.0 311.082306 43427.0 326.106018 350508.0 344.117279 1347659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120295 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-10(2)11(6-9)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JICVQXRGWUXWMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120295 SCANS=17860 57.97184 28766.0 57.975101 754252.0 64.006073 77130.0 65.014 170352.0 65.998032 235195.0 66.009117 79228.0 73.976013 10780.0 79.029846 1622898.0 92.025299 151266.0 92.4049 14757.0 93.009064 12483.0 95.024963 16033.0 106.040962 753840.0 107.025146 27004.0 111.002136 15567.0 118.041344 47330.0 120.020523 22745.0 122.035919 198337.0 122.989853 56381.0 123.997421 26498.0 124.051361 66056.0 124.981773 13791.0 125.01767 63984.0 126.449142 11439.0 126.997482 21238.0 134.023392 1091160.0 135.031113 75088.0 136.252457 13352.0 137.004852 103635.0 138.013153 932381.0 145.077057 130772.0 147.031235 522835.0 149.046875 12909278.0 150.01387 50596.0 150.984528 17087.0 151.992294 64934.0 152.02887 375802.0 153.000366 15279.0 158.061066 1701798.0 159.069122 53769.0 160.038528 78317.0 161.032562 11929.0 161.047363 41727.0 162.054642 105446.0 164.057495 13921.0 164.987823 22040.0 165.041718 589856.0 165.995834 58304.0 167.003372 48435.0 170.642166 11124.0 177.995682 21285.0 179.003357 3701160.0 180.011139 18829602.0 181.018906 8807163.0 192.031723 17198.0 192.048767 990926.0 193.018875 630008.0 195.0345 1927402.0 210.090454 56326.0 221.013748 1869647.0 225.114395 70206.0 253.097305 73684.0 268.12027 1825672.0 284.099304 11345.0 299.096741 189144.0 303.254913 13595.0 342.102753 7889213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120296 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-10(2)11(6-9)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JICVQXRGWUXWMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120296 SCANS=17861 50.377419 2970.0 73.966087 3591.0 77.159691 3578.0 78.584229 3275.0 92.395607 3224.0 104.30838 3530.0 173.043549 25817.0 204.007309 212290.0 205.015762 5583.0 213.037979 19145.0 217.014847 17800.0 244.983521 5122.0 245.009598 76585.0 265.278778 3284.0 293.051239 3607.0 312.001434 3599.0 364.293365 4364.0 365.590637 6750.0 366.099121 9461102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120297 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-10(2)11(6-9)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JICVQXRGWUXWMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120297 SCANS=17862 51.827492 2992.0 61.419731 2864.0 64.93895 2644.0 66.463257 3030.0 73.977821 4090.0 79.0298 5317.0 118.694008 3182.0 134.023026 4848.0 138.013107 3613.0 148.938354 2635.0 149.046524 69282.0 174.708008 3277.0 179.003357 21499.0 180.010925 100504.0 180.027252 5580.0 181.018875 50262.0 195.034836 4421.0 221.012161 4642.0 234.344849 3420.0 251.578613 3426.0 268.120422 4549.0 316.376221 3245.0 342.102356 141590.0 342.146729 6308.0 406.286865 3208.0 419.18338 3246.0 421.888214 2842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120298 PEPMASS=259.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Biotin methyl ester CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,10-/m0/s1 INCHIAUX=BHEWJAXNLVWPSC-NRPADANISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120298 SCANS=17863 51.0238 6019.0 52.711941 4770.0 55.018291 8207.0 55.054691 111772.0 56.049881 54642.0 57.033901 6172.0 57.0704 25818.0 57.763401 6421.0 58.065369 23925.0 58.99538 84251.0 59.049622 9231.0 61.011009 103326.0 61.04002 299004.0 65.038803 20874.0 66.708687 4993.0 67.054543 366292.0 67.05867 13148.0 68.049744 34125.0 69.033836 7372.0 69.044937 9134.0 69.070198 91585.0 70.029022 25714.0 70.065338 7304.0 70.995247 9527.0 71.049431 70982.0 73.010933 68109.0 73.065063 120028.0 74.006172 100345.0 76.021767 344391.0 79.054428 478804.0 80.049606 41245.0 81.070053 314716.0 81.075447 10905.0 82.028877 208718.0 82.065308 60830.0 83.049232 133765.0 83.085876 7412.0 84.044487 21436.0 84.081253 6051.0 84.959846 10851.0 85.01078 319669.0 85.039627 40636.0 85.065086 68230.0 86.006081 50962.0 87.02639 89834.0 88.021507 10886.0 91.05426 255232.0 93.033302 6996.0 93.069809 102317.0 94.065208 45485.0 95.049103 24117.0 95.085587 191189.0 96.044197 27388.0 96.080849 40705.0 97.010628 870383.0 97.039597 2366576.0 97.064751 31458.0 97.088547 48330.0 98.005638 6015.0 98.096313 156400.0 99.026154 110565.0 99.055199 73256.0 100.021439 242068.0 100.075394 11822.0 101.005348 25573.0 101.041718 120611.0 102.00071 110089.0 103.053947 23647.0 104.268082 5997.0 105.069748 1151398.0 106.064636 38080.0 107.048912 9343.0 107.072723 7907.0 107.085312 153141.0 108.04438 5932.0 108.08062 297922.0 109.064857 39340.0 110.096169 10446.0 110.989838 30889.0 111.026123 215904.0 111.054832 46230.0 112.021393 151721.0 113.041687 232456.0 113.070938 10311.0 114.000931 26077.0 114.037231 38943.0 115.056976 195507.0 115.075333 9113.0 116.061752 11046.0 117.057404 8557.0 118.064911 23047.0 120.04454 8318.0 120.080643 113763.0 121.064659 286880.0 121.074738 9676.0 122.059593 19255.0 122.096199 206682.0 122.105629 10994.0 123.026123 2041982.0 123.080528 55691.0 123.104462 6886.0 124.020844 6937.0 124.075844 68034.0 125.029404 66576.0 125.041687 370046.0 125.052238 12251.0 126.000763 41672.0 126.036819 7814.0 126.091187 33332.0 127.057098 6170.0 128.016449 42625.0 129.01181 13506.0 130.067001 11694.0 131.027039 89244.0 131.072891 5515.0 132.080566 142403.0 133.064743 239332.0 133.088425 202424.0 134.018997 19959.0 134.060013 60980.0 136.021515 7101.0 136.075912 57793.0 136.192505 5955.0 137.041916 68483.0 137.070847 26305.0 137.106293 7682.0 138.000671 123531.0 138.036957 147012.0 138.091324 24108.0 139.057449 1234559.0 140.016327 31129.0 140.052368 46758.0 141.011444 73087.0 141.037018 5930.0 141.072769 6517.0 142.032059 27668.0 142.068024 22444.0 143.027344 220155.0 143.051971 22243.0 147.054764 6731.0 148.075165 62610.0 149.041748 442681.0 149.070358 29978.0 150.09111 198339.0 151.045135 6923.0 151.086334 373336.0 152.070801 8768.0 152.094482 13295.0 153.101837 138439.0 154.067841 78161.0 155.027222 84450.0 156.047668 73532.0 156.084106 164149.0 157.042633 10824.0 158.05957 10854.0 163.086365 99199.0 164.016617 42389.0 164.052933 117623.0 165.036407 8207.0 165.090515 22464.0 165.102982 130914.0 166.03302 37597.0 166.068283 1536350.0 167.052261 1180715.0 168.047485 8677.0 175.086349 40276.0 176.094147 21595.0 181.096069 47283.0 182.063095 198985.0 183.058334 25366.0 183.09462 7206.0 184.041626 43985.0 184.078857 886399.0 185.074265 214177.0 192.047455 449114.0 192.067825 11548.0 193.096451 65023.0 199.089722 988108.0 200.80777 5758.0 201.102463 6655.0 209.073959 809985.0 210.057587 74387.0 227.084473 12459214.0 235.952179 10364.0 245.09494 84137.0 259.110565 6827568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120299 PEPMASS=281.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Biotin methyl ester CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C11H18N2O3S/c1-16-9(14)5-3-2-4-8-10-7(6-17-8)12-11(15)13-10/h7-8,10H,2-6H2,1H3,(H2,12,13,15)/t7-,8-,10-/m0/s1 INCHIAUX=BHEWJAXNLVWPSC-NRPADANISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120299 SCANS=17864 63.69001 2573.0 64.202759 2503.0 65.433258 2687.0 66.731628 2711.0 89.704826 3448.0 92.245323 3616.0 98.744919 2721.0 104.268982 3724.0 113.907349 3178.0 142.88768 2739.0 157.419937 3368.0 203.872406 3745.0 234.951523 119524.0 252.961746 6411.0 257.874847 3614.0 257.966583 61503.0 279.881409 3585.0 281.092529 7696089.0 299.059326 4282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120300 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tectochrysin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 INCHIAUX=IRZVHDLBAYNPCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120300 SCANS=17865 51.01725 2667.0 53.03931 3769.0 67.018181 22935.0 67.054764 3180.0 68.997818 16364.0 81.033752 34762.0 81.038338 2877.0 82.385788 3697.0 89.847366 2678.0 95.04924 3704.0 99.044052 5032.0 102.747047 3452.0 103.054207 79812.0 104.06179 3819.0 104.270729 3473.0 105.033501 38411.0 107.013489 3235.0 108.020287 2956.0 111.043732 6684.0 115.054047 4001.0 124.015381 58069.0 125.023529 5603.0 127.94342 3201.0 129.033463 125016.0 129.043945 6117.0 132.048141 3546.0 139.038727 2755.0 141.055542 4613.0 144.056992 5554.0 147.045151 3428.0 152.062653 15691.0 153.069412 16141.0 155.048355 3229.0 160.051651 7163.0 165.070389 4751.0 167.033768 361961.0 169.064758 15956.0 170.072906 22845.0 171.04451 38148.0 180.056442 9521.0 181.064468 45397.0 185.043945 44525.0 186.067917 3868.0 197.059525 59106.0 198.067429 15844.0 201.090271 6124.0 208.051193 13919.0 209.059525 115228.0 213.054047 6305.0 213.091797 4047.0 225.055466 24555.0 226.062332 2218885.0 236.045166 5463.0 237.054916 12481.0 240.042358 5744.0 251.070557 4410.0 254.057114 920459.0 259.388306 3392.0 268.073975 6918.0 269.080566 7206847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120301 PEPMASS=327.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tectochrysin CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 INCHIAUX=IRZVHDLBAYNPCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120301 SCANS=17866 66.757919 2501.0 80.875412 2526.0 83.971687 2503.0 98.890457 2404.0 102.948776 5239.0 126.589897 2226.0 135.00856 2853.0 146.938782 4088.0 173.596451 2670.0 182.035355 2509.0 183.01152 10990.0 183.366043 2542.0 185.025146 5368.0 185.445206 2413.0 190.928787 3556.0 197.062286 2587.0 198.032181 17721.0 210.032242 35359.0 225.056625 3885.0 226.02742 56644.0 238.026932 5551.0 241.0504 5057.0 249.936234 2862.0 253.015305 4397.0 253.049789 4413.0 254.022141 254020.0 258.017029 56873.0 258.910706 5958.0 265.050903 3633.0 266.021942 2997.0 268.037415 15019.0 269.045654 276341.0 282.016907 4249.0 283.062042 12753.0 293.045074 3913.0 297.040527 349425.0 311.057068 13501.0 312.063995 171068.0 327.087524 452853.0 327.161804 22245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120302 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tectochrysin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 INCHI=InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 INCHIAUX=IRZVHDLBAYNPCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120302 SCANS=17867 82.4161 2528.0 91.018829 4781.0 118.677132 2546.0 132.022079 2432.0 135.008591 13173.0 136.242447 2978.0 153.018982 4506.0 179.779922 2834.0 195.045166 31381.0 196.053192 4933.0 223.040161 397295.0 224.048157 47341.0 252.042892 372512.0 267.066406 366639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120303 PEPMASS=321.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-on e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C16H10Cl2O3/c17-12-4-1-10(7-13(12)18)2-5-14(19)11-3-6-15-16(8-11)21-9-20-15/h1-8H,9H2/b5-2+ INCHIAUX=KSMNIYKXKSRXHJ-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120303 SCANS=17868 51.28479 3306.0 53.002731 16362.0 57.138672 3104.0 58.492199 3671.0 65.038963 50634.0 68.997566 7877.0 71.01358 3568.0 74.55368 3602.0 75.023216 87421.0 77.002861 5949.0 77.713211 3438.0 78.066727 3273.0 78.264877 3450.0 82.388657 3533.0 83.94574 4259.0 89.038887 19873.0 92.007156 3681.0 93.033348 13384.0 95.012848 22411.0 99.023308 8044.0 104.272163 4490.0 108.984489 4999.0 110.999687 8948.0 115.536163 3505.0 117.033791 33324.0 125.01519 36658.0 134.999069 31590.0 135.044373 4403.0 136.007523 2815069.0 141.772247 3946.0 145.027771 13760.0 146.975769 14846.0 147.044098 22141.0 149.023285 272403.0 149.034042 10242.0 153.009995 27623.0 163.00589 120235.0 164.00264 3922.0 165.054214 7363.0 165.069855 161628.0 165.085327 7073.0 169.968033 6710.0 170.976273 6461360.0 174.970779 6666.0 175.038589 23719.0 188.986496 16518.0 193.064499 8398.0 198.243332 4869.0 198.971161 6268184.0 200.038879 96588.0 210.022461 4746.0 212.002396 105763.0 212.037872 4553.0 221.05957 41743.0 227.024857 16792.0 228.033646 74031.0 235.007599 36066.0 239.026352 5395.0 248.98642 5708.0 255.019699 8965.0 256.028046 31512.0 263.002533 77604.0 272.986206 7350.0 286.039093 4891.0 290.997162 184095.0 302.997406 14488.0 321.007446 3771195.0 321.237518 43182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120304 PEPMASS=416.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(4-methyl-1-oxo(2-hydrophthalazin-2-yl))phenyl]carb oxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)c4ccccc4c3=O)cc2)cc1OC INCHI=InChI=1S/C24H21N3O4/c1-15-19-6-4-5-7-20(19)24(29)27(26-15)18-11-9-17(10-12-18)25-23(28)16-8-13-21(30-2)22(14-16)31-3/h4-14H,1-3H3,(H,25,28) INCHIAUX=CGDWTQJAKSBXSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120304 SCANS=17869 50.015518 5738.0 51.02346 20882.0 53.039051 97238.0 55.01828 22461.0 55.054859 3958.0 65.039017 55999.0 66.046783 131248.0 67.054428 19329.0 68.025963 15659.0 68.997421 59199.0 69.033836 36967.0 71.064613 3991.0 73.941597 3810.0 75.044342 4532.0 77.03878 37859.0 78.046593 8839.0 79.018188 25351.0 79.054497 451008.0 80.049927 5330.0 81.033791 44240.0 81.070061 90117.0 82.041389 28024.0 83.049438 18576.0 85.028526 8613.0 89.792503 3643.0 91.054413 34420.0 92.025673 28758.0 92.049301 4603.0 94.041351 247119.0 95.012947 19395.0 95.049156 78184.0 97.02829 15219.0 98.036247 77310.0 99.04393 3850.0 103.05442 14588.0 105.033386 52240.0 105.044563 33618.0 106.028259 6525.0 106.052834 6379.0 107.012947 18726.0 107.035149 3580.0 107.049004 70478.0 107.060966 4701.0 108.019562 4509.0 108.056801 16224.0 109.028397 220561.0 109.064743 240470.0 109.073151 8641.0 110.035927 13573.0 111.007683 62736.0 111.043701 4957.0 113.060043 17680.0 116.04924 17741.0 121.028442 55294.0 122.036102 370493.0 124.051826 759510.0 125.059189 5350.0 126.031021 187874.0 130.028564 22177.0 130.065155 15027.0 133.02919 6411.0 133.039581 28663.0 134.047668 8050.0 135.044022 14280.0 137.0233 22338.0 137.059723 26028.0 139.075241 159165.0 141.054276 60484.0 143.06105 27986.0 144.044083 19360.0 145.0513 4831.0 146.059937 128913.0 149.023376 8718.0 151.038864 200002.0 151.050949 12521.0 153.054276 5349.0 154.026108 42985.0 155.070129 309390.0 163.038422 9046.0 164.505844 4661.0 165.054459 6451443.0 165.604904 5617.0 166.032516 5611.0 166.060776 3931.0 167.085861 4842.0 177.070206 8689.0 188.176376 3452.0 193.089233 28080.0 194.09668 5918.0 204.080811 8264.0 205.075668 5333.0 206.083817 4815.0 207.091171 14702.0 219.079056 8453.0 221.070557 5096.0 223.084579 13256.0 233.07048 6851.0 233.095215 6702.0 234.079697 8182.0 234.102493 52091.0 235.087463 26535.0 236.081467 5327.0 237.067383 5127.0 247.579025 4102.0 249.089981 4442.0 250.097137 448154.0 251.105682 25877.0 260.081635 24954.0 261.06543 121379.0 262.059937 4402.0 278.091797 485089.0 372.133545 4598.0 383.101929 21289.0 398.150543 5151.0 400.127533 36264.0 401.136169 7525.0 416.159729 4879867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120305 PEPMASS=438.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(4-methyl-1-oxo(2-hydrophthalazin-2-yl))phenyl]carb oxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)c4ccccc4c3=O)cc2)cc1OC INCHI=InChI=1S/C24H21N3O4/c1-15-19-6-4-5-7-20(19)24(29)27(26-15)18-11-9-17(10-12-18)25-23(28)16-8-13-21(30-2)22(14-16)31-3/h4-14H,1-3H3,(H,25,28) INCHIAUX=CGDWTQJAKSBXSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120305 SCANS=17870 50.448528 2728.0 52.867352 2817.0 79.218132 3179.0 193.391342 2543.0 199.306702 2822.0 206.776642 3117.0 209.007675 2618.0 229.020096 2984.0 273.350128 2602.0 422.106598 2724.0 423.118164 4334.0 438.141785 2403596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120306 PEPMASS=414.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(4-methyl-1-oxo(2-hydrophthalazin-2-yl))phenyl]carb oxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)c4ccccc4c3=O)cc2)cc1OC INCHI=InChI=1S/C24H21N3O4/c1-15-19-6-4-5-7-20(19)24(29)27(26-15)18-11-9-17(10-12-18)25-23(28)16-8-13-21(30-2)22(14-16)31-3/h4-14H,1-3H3,(H,25,28) INCHIAUX=CGDWTQJAKSBXSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120306 SCANS=17871 67.018677 3021.0 69.034302 11402.0 78.709686 2347.0 81.034523 3163.0 87.925079 2788.0 95.013817 14006.0 97.029572 4353.0 102.035057 19895.0 104.038223 73755.0 104.282707 3828.0 105.022163 82125.0 107.013962 17154.0 109.970016 2489.0 123.009109 22938.0 125.024353 4307.0 130.181793 2828.0 136.209198 2690.0 144.045731 34109.0 149.012192 3213.0 159.020111 4617.0 195.057114 3601.0 208.064789 6102.0 209.769333 5672.0 238.039795 5586.0 239.047348 3760.0 253.061905 15166.0 262.062164 24012.0 267.039734 8084.0 269.093689 10611.0 281.057037 10055.0 282.064728 12478.0 297.087952 13020.0 324.078888 3584.0 356.104309 3993.0 368.106506 13271.0 370.121277 3108.0 383.091156 23083.0 384.099915 29158.0 398.116028 11747.0 399.123169 15098.0 414.146454 385907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120307 PEPMASS=460.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(4-methyl-1-oxo(2-hydrophthalazin-2-yl))phenyl]carb oxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-n3nc(C)c4ccccc4c3=O)cc2)cc1OC INCHI=InChI=1S/C24H21N3O4/c1-15-19-6-4-5-7-20(19)24(29)27(26-15)18-11-9-17(10-12-18)25-23(28)16-8-13-21(30-2)22(14-16)31-3/h4-14H,1-3H3,(H,25,28) INCHIAUX=CGDWTQJAKSBXSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120307 SCANS=17872 57.87965 2190.0 66.740936 2832.0 92.376701 3303.0 107.785477 2447.0 161.254181 2843.0 207.885422 13671.0 389.642303 2647.0 414.146912 16755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120308 PEPMASS=301.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NORDIHYDROGUAIARETIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 INCHIAUX=HCZKYJDFEPMADG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120308 SCANS=17873 66.752403 3049.0 69.034737 3368.0 71.615967 2860.0 74.752113 2799.0 92.391159 3454.0 95.01416 3563.0 95.050148 3068.0 95.121803 3368.0 104.297501 2960.0 108.021744 227368.0 109.02951 216807.0 118.670288 2925.0 121.029671 22856.0 122.037338 564531.0 123.045174 171342.0 124.016571 178218.0 125.024834 2882.0 127.53196 3109.0 135.045059 30055.0 136.016586 55558.0 136.932495 14049.0 137.024399 347488.0 149.060364 29487.0 151.076263 4369.0 153.019333 30067.0 154.027206 337197.0 164.927292 18417.0 177.092224 34271.0 191.107895 5257.0 214.914368 22499.0 232.924744 17833.0 245.154907 11304.0 247.129776 2975.0 254.907135 10752.0 261.153107 2739.0 273.149353 87917.0 273.178894 5040.0 283.13385 4216.0 301.144592 2933020.0 345.71344 2840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120309 PEPMASS=603.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NORDIHYDROGUAIARETIC ACID CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3 INCHIAUX=HCZKYJDFEPMADG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120309 SCANS=17874 54.250912 2325.0 82.413391 3599.0 87.903168 2982.0 102.307503 2763.0 106.098648 2746.0 108.021797 12544.0 109.029404 17163.0 118.67659 4231.0 122.036926 31171.0 123.045807 3639.0 124.01651 5718.0 137.024612 16133.0 150.671051 2615.0 154.027466 17190.0 208.987839 8900.0 209.007202 3216.0 237.837006 2803.0 301.14444 238185.0 455.213013 3133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120310 PEPMASS=314.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Br)cc1 INCHI=InChI=1S/C15H9BrO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QMKNKUCTQSRDGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120310 SCANS=17875 68.995453 11804.0 70.968033 2813.0 78.918503 2281104.0 80.596283 3088.0 84.719299 2758.0 94.102142 3180.0 95.460457 2765.0 96.313904 3207.0 101.446159 2945.0 104.289139 3846.0 112.986023 3790.0 118.657501 4747.0 136.212402 3851.0 185.023941 4918.0 197.061325 5351.0 207.045197 3408.0 220.637146 3334.0 221.155472 6628.0 228.989731 3595.0 235.039505 72598.0 239.034439 57781.0 240.043259 6150.0 242.983444 4737.0 251.636337 3369.0 266.986389 11574.0 270.976105 41389.0 283.109924 26626.0 285.964111 17694.0 286.971039 154568.0 294.98175 11375.0 314.966003 3837446.0 420.2005 3065.0 540.206665 3291.0 646.514404 3545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120311 PEPMASS=316.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Br)cc1 INCHI=InChI=1S/C15H9BrO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QMKNKUCTQSRDGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120311 SCANS=17876 59.428589 2860.0 99.776581 3092.0 114.200768 3107.0 153.069855 47408.0 154.077393 34945.0 165.069626 27476.0 168.057404 4371.0 179.995865 4777.0 181.064545 166780.0 182.072052 73381.0 194.072311 12895.0 197.759201 2872.0 209.059494 6431.0 210.067245 3253634.0 237.054352 55785.0 238.061935 1263516.0 260.990845 50747.0 288.981323 13618.0 316.980072 1787886.0 317.323334 4189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120312 PEPMASS=630.94 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-bromophenyl)-7-hydroxychromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2cc1-c1ccc(Br)cc1 INCHI=InChI=1S/C15H9BrO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H INCHIAUX=QMKNKUCTQSRDGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120312 SCANS=17877 112.985207 36537.0 118.291817 3285.0 154.973282 5686.0 209.015869 3114.0 209.035233 4773.0 212.715271 3298.0 225.405228 2965.0 226.148605 2741.0 235.039841 4424.0 249.904007 2802.0 270.975311 5069.0 286.970581 11012.0 290.947601 17890.0 314.965881 520405.0 358.934784 4285.0 401.120667 3003.0 426.920929 7012.0 432.563019 3467.0 443.743225 3728.0 549.668823 2826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120313 PEPMASS=431.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)amino]-3-indol-3-ylpropano ate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H22N2O6S/c1-2-27-21(24)18(11-14-13-22-17-6-4-3-5-16(14)17)23-30(25,26)15-7-8-19-20(12-15)29-10-9-28-19/h3-8,12-13,18,22-23H,2,9-11H2,1H3 INCHIAUX=PFSOVYWTHGNVBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120313 SCANS=17878 55.018421 27307.0 55.054699 9384.0 65.038879 8702.0 67.018417 37432.0 68.997513 141020.0 69.033913 119075.0 71.013206 7735.0 77.038788 5544.0 79.018021 16890.0 79.054413 29204.0 83.013031 7749.0 83.048973 14239.0 83.427071 3965.0 91.054329 23173.0 92.373444 4377.0 95.012756 91058.0 95.049263 6198.0 103.054298 31487.0 105.03363 18245.0 107.012733 560109.0 113.023376 80551.0 115.054123 95121.0 116.062088 27986.0 117.05732 48138.0 117.069817 128661.0 118.065048 705577.0 123.007347 6784.0 125.023376 19234.0 128.049011 5183.0 129.056992 5247.0 130.065109 2922766.0 131.072952 156680.0 132.08075 88562.0 134.060242 5216.0 135.044998 16862.0 136.200012 4485.0 138.029724 4424.0 139.03923 20612.0 140.049469 20797.0 141.057114 6130.0 142.053207 13099.0 142.064972 250349.0 143.072937 2260992.0 144.04512 68055.0 144.080719 1198446.0 145.064728 8506.0 146.059967 1130602.0 146.096268 18155.0 148.021576 20502.0 151.038864 295985.0 153.05452 329633.0 155.061859 5386.0 156.06813 148244.0 156.080826 15444.0 157.075958 2059583.0 157.572662 4789.0 158.083786 4947189.0 159.091232 108620.0 160.0755 57218.0 163.050079 950796.0 170.05986 532406.0 172.11203 177179.0 173.070648 20323.0 174.091293 1436153.0 175.032227 18225.0 176.016541 18960.0 183.0112 25744.0 185.071121 18401.0 188.070633 92948.0 188.107605 5420.0 198.985336 11082.0 199.00592 284036.0 203.081024 27573.0 216.101776 5257432.0 221.039505 6970.0 231.086258 9783.0 231.112427 258956.0 232.120636 52335.0 330.078278 6402.0 357.089691 1983902.0 368.057587 19624.0 385.086914 4713.0 390.141846 804420.0 414.099396 30767.0 431.126526 340976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120314 PEPMASS=453.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)amino]-3-indol-3-ylpropano ate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H22N2O6S/c1-2-27-21(24)18(11-14-13-22-17-6-4-3-5-16(14)17)23-30(25,26)15-7-8-19-20(12-15)29-10-9-28-19/h3-8,12-13,18,22-23H,2,9-11H2,1H3 INCHIAUX=PFSOVYWTHGNVBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120314 SCANS=17879 56.375229 2705.0 56.96529 12191.0 64.809677 3334.0 84.342987 2862.0 84.959824 5596.0 124.037392 4948.0 130.064865 7745.0 134.579742 3469.0 208.588196 5073.0 208.607391 6817.0 222.047195 3905.0 260.077637 6228.0 322.035706 38453.0 379.074219 24290.0 425.072571 30124.0 443.129425 13613.0 450.619049 7532.0 453.108978 8675091.0 455.615936 7804.0 471.120544 41615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120315 PEPMASS=429.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)amino]-3-indol-3-ylpropano ate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H22N2O6S/c1-2-27-21(24)18(11-14-13-22-17-6-4-3-5-16(14)17)23-30(25,26)15-7-8-19-20(12-15)29-10-9-28-19/h3-8,12-13,18,22-23H,2,9-11H2,1H3 INCHIAUX=PFSOVYWTHGNVBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120315 SCANS=17880 61.988022 765206.0 63.96212 612330.0 64.96991 4258.0 67.018738 18923.0 69.667809 3778.0 70.76001 3700.0 73.390213 3045.0 77.965408 3989.0 78.306442 3333.0 79.018661 3763.0 79.95694 4127.0 81.905563 3270.0 83.013527 15346.0 91.018837 18504.0 94.029747 7667.0 95.013741 42094.0 99.487488 3398.0 107.013817 7276.0 108.022018 8077.0 109.02951 50022.0 109.620354 3629.0 111.008827 26843.0 111.384773 3031.0 114.108414 3354.0 116.050583 4888.0 121.029732 8076.0 122.024834 219860.0 123.008827 267581.0 124.016563 4642.0 125.024406 5848.0 135.045227 1731232.0 139.003677 17478.0 142.065231 4651.0 150.032242 40392.0 151.039993 55854.0 153.973419 3668.0 154.053787 3848.0 160.040985 4280.0 168.996628 7604.0 169.989578 4025.0 179.035477 28338.0 184.00737 7755.0 185.404709 3907.0 185.986938 14325.0 192.675522 3684.0 199.007126 6751425.0 208.075592 28639.0 208.345016 7920.0 208.36763 7118.0 214.017944 521910.0 224.973877 16449.0 236.07193 77057.0 253.005371 13439.0 254.01329 7194.0 299.046326 78134.0 303.222778 4444.0 355.075836 185746.0 358.262146 3179.0 383.070862 16031.0 383.143982 5285.0 401.082855 5706.0 429.112518 765679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120316 PEPMASS=475.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)amino]-3-indol-3-ylpropano ate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H22N2O6S/c1-2-27-21(24)18(11-14-13-22-17-6-4-3-5-16(14)17)23-30(25,26)15-7-8-19-20(12-15)29-10-9-28-19/h3-8,12-13,18,22-23H,2,9-11H2,1H3 INCHIAUX=PFSOVYWTHGNVBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120316 SCANS=17881 63.173988 2526.0 63.962029 45684.0 73.274803 2637.0 90.951302 2483.0 92.907066 2431.0 122.02475 16903.0 123.008926 20066.0 135.045242 137132.0 150.032516 2668.0 199.00737 713887.0 214.018356 40888.0 236.071732 9443.0 355.07608 5726.0 381.726532 2762.0 429.112915 283304.0 474.984894 2941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120317 PEPMASS=343.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2N1 INCHI=InChI=1S/C18H18N2O3S/c21-18-8-5-14-11-16(6-7-17(14)19-18)24(22,23)20-10-9-13-3-1-2-4-15(13)12-20/h1-4,6-7,11H,5,8-10,12H2,(H,19,21) INCHIAUX=NCDYPYGOVNWUMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120317 SCANS=17882 50.442089 6737.0 51.023842 7139.0 55.018299 97268.0 65.038933 17438.0 67.054642 45337.0 68.013382 15715.0 68.208267 7541.0 78.046692 11943.0 79.054482 97139.0 80.044487 14227.0 80.049713 282645.0 91.054337 469535.0 92.049889 9899.0 93.057327 13315.0 94.065178 457968.0 95.049377 53361.0 95.055161 8111.0 96.044449 15351.0 103.054314 65568.0 104.049423 342420.0 104.061493 93799.0 104.301163 7270.0 105.057327 12514.0 105.069817 307242.0 106.065033 469872.0 107.048752 9611.0 108.044273 523812.0 110.059692 10055.0 115.054131 92037.0 116.049568 8296.0 116.530731 7907.0 117.05719 413984.0 117.067429 16907.0 117.069489 13723.0 118.065018 2979890.0 118.675209 7248.0 119.07299 14230.0 120.080643 33138.0 121.05188 11911.0 122.059921 418478.0 124.039528 54039.0 128.0495 12214.0 130.065018 461774.0 130.07605 15635.0 132.080673 5428625.0 133.088348 31291.0 134.059875 893430.0 134.096298 475329.0 135.025467 7187.0 135.067337 28362.0 136.039093 192261.0 136.075577 12906.0 141.691284 8327.0 146.05983 1522305.0 147.067276 123269.0 148.075485 547118.0 149.046783 18143.0 150.054749 79353.0 160.075668 33527.0 161.047134 31076.0 162.054764 3803126.0 163.062408 289879.0 164.070358 1638360.0 167.016403 12602.0 170.026398 43667.0 170.198029 7832.0 174.06601 834291.0 175.085938 7939.0 177.041855 60580.0 179.057449 4871946.0 181.061508 13344.0 187.08699 16168.0 210.021637 3837252.0 212.03717 148015.0 220.083954 7698.0 234.091156 9381.0 239.04808 112071.0 261.137482 37292.0 279.150299 9349.0 300.898651 7722.0 314.084106 41754.0 343.110352 8217602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120318 PEPMASS=341.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2N1 INCHI=InChI=1S/C18H18N2O3S/c21-18-8-5-14-11-16(6-7-17(14)19-18)24(22,23)20-10-9-13-3-1-2-4-15(13)12-20/h1-4,6-7,11H,5,8-10,12H2,(H,19,21) INCHIAUX=NCDYPYGOVNWUMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120318 SCANS=17883 68.013786 2930.0 68.995377 2741.0 79.957191 23530.0 80.916649 3867.0 82.420647 3374.0 92.406151 2800.0 92.99556 3744.0 100.435448 2634.0 102.395721 2788.0 104.475647 2446.0 120.009338 2434.0 120.0457 2756.0 132.04628 2943.0 135.033401 3550.0 136.250641 3349.0 144.046082 17224.0 146.061249 18292.0 148.04071 264479.0 149.011749 2745.0 160.041229 2943.0 160.336655 2545.0 161.048553 484133.0 176.035797 19339.0 180.989502 4112.0 186.420837 2442.0 209.257629 5699.0 216.98938 5599.0 230.294952 2434.0 230.987091 3926.0 236.996872 3983.0 253.585236 2894.0 254.986298 5106.0 320.979218 6054.0 340.993225 11000.0 341.096863 575554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120319 PEPMASS=466.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] indolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3 INCHIAUX=VBLJWXWPBWHHOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120319 SCANS=17884 52.49646 2802.0 53.039028 73877.0 55.018089 3772.0 65.038933 29929.0 65.927727 2759.0 66.046577 15637.0 67.05455 11554.0 68.081627 2608.0 68.997589 3804.0 69.03373 6846.0 71.04953 3660.0 75.044052 6511.0 77.798843 3081.0 78.046463 5451.0 79.054451 146710.0 81.033707 118751.0 81.070068 68997.0 83.029167 5101.0 83.049339 4006.0 91.054176 6822.0 93.033348 14269.0 94.041344 21494.0 95.048973 37846.0 96.0569 68140.0 99.043694 3716.0 104.307541 3763.0 107.049156 7366.0 108.0569 26425.0 109.028099 18463.0 109.044693 333320.0 109.064537 104031.0 111.080353 25450.0 113.023102 22098.0 113.059196 24254.0 121.028191 19939.0 122.036057 95166.0 123.043877 5029.0 124.05175 181423.0 125.059387 4346.0 127.038597 4190.0 128.046646 29530.0 130.065125 3245.0 137.023117 43830.0 139.075165 241657.0 141.018127 34791.0 143.070053 5591.0 151.038727 42481.0 152.04657 333388.0 154.062073 21896.0 155.033035 3163.0 156.041565 66831.0 184.036713 20311.0 185.080856 12159.0 188.071198 3125.0 193.086502 3479.0 195.064941 2418271.0 208.200912 13480.0 209.146683 3008.0 211.096191 17923.0 329.662018 3896.0 377.093903 3388.0 448.153259 15439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120320 PEPMASS=488.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] indolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3 INCHIAUX=VBLJWXWPBWHHOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120320 SCANS=17885 53.350979 2450.0 54.86623 2462.0 59.23312 2593.0 63.275688 3122.0 68.124458 2547.0 82.047607 2694.0 136.231186 3905.0 153.856857 2804.0 233.077805 61807.0 254.813171 2994.0 278.058136 1557167.0 296.068665 22782.0 319.084564 57552.0 488.146942 598230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120321 PEPMASS=510.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] indolin-2-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3 INCHIAUX=VBLJWXWPBWHHOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120321 SCANS=17886 52.270569 2910.0 82.424232 3270.0 91.930267 2881.0 92.406433 3996.0 105.407944 2281.0 124.530144 2599.0 136.252884 3282.0 188.067123 3171.0 208.590439 13314.0 209.082672 3398.0 210.072342 24915.0 252.082687 24043.0 392.166748 13095.0 404.814484 2834.0 420.162292 25620.0 446.139648 17260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120322 PEPMASS=464.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] indolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H24FNO6/c1-32-22-12-17(13-23(33-2)24(22)34-3)21(29)14-26(31)19-6-4-5-7-20(19)28(25(26)30)15-16-8-10-18(27)11-9-16/h4-13,31H,14-15H2,1-3H3 INCHIAUX=VBLJWXWPBWHHOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120322 SCANS=17887 53.640839 2506.0 73.967651 3192.0 79.158623 2463.0 85.62381 2686.0 93.03492 2719.0 95.030144 18407.0 109.030083 2681.0 118.02932 2760.0 118.679672 2764.0 125.024986 2604.0 125.995956 2814.0 136.236832 2462.0 137.024384 30098.0 137.996429 4492.0 138.033035 3167.0 144.045151 18302.0 146.02504 17706.0 149.06012 3028.0 151.040161 19146.0 153.019638 21072.0 153.055725 32039.0 155.035095 4306.0 157.999802 3124.0 160.040588 11454.0 166.063705 4280.0 168.042816 16412.0 179.03508 10063.0 185.430283 3249.0 198.054459 3490.0 208.924957 5406.0 209.081177 32685.0 210.072479 225353.0 224.088318 23210.0 234.071518 4502.0 238.067795 4346.0 250.067474 11440.0 252.083038 159947.0 264.030884 3275.0 266.046906 9405.0 266.083282 4644.0 280.096375 3100.0 281.070068 2899.0 292.024231 4944.0 296.129089 15898.0 307.051086 3067.0 310.108643 5129.0 322.073853 4891.0 337.094543 3719.0 347.095581 4430.0 374.084991 6222.0 375.091705 13198.0 377.143646 11204.0 389.108643 3557.0 390.114502 13160.0 392.166992 69760.0 402.155884 4223.0 404.12912 4971.0 405.136993 15634.0 420.161255 87192.0 431.117676 12367.0 436.157501 11027.0 446.139252 29431.0 464.151154 33543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120323 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(S)-(+)-Ketoprofen CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120323 SCANS=17888 50.015709 5923.0 51.023369 23284.0 53.039089 217184.0 55.01841 16492.0 56.965012 3095.0 77.038643 24326.0 79.054443 23172.0 81.033737 44743.0 81.07 3459.0 90.83902 3333.0 91.054237 23781.0 93.069923 46262.0 95.049217 107597.0 103.054207 234825.0 104.259743 4211.0 105.033501 3965904.0 107.049561 22617.0 118.623001 3364.0 121.028137 3107.0 121.064568 52873.0 131.04921 213745.0 137.023254 18507.0 149.059952 6022.0 165.070221 16890.0 166.077744 31835.0 177.054138 383128.0 179.085754 6293.0 181.064743 11588.0 181.100632 27490.0 191.085052 25374.0 193.065231 3102.0 194.072556 448199.0 199.075378 20967.0 209.096069 2206083.0 223.031067 4020.0 227.069489 11886.0 232.039673 5466.0 255.065811 131074.0 255.100983 868740.0 259.36615 3091.0 273.110229 4188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120324 PEPMASS=253.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(S)-(+)-Ketoprofen CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120324 SCANS=17889 65.836853 2226.0 77.445778 1941.0 81.772057 2642.0 82.390999 2728.0 87.483658 1996.0 92.369553 2241.0 116.928123 4436.0 133.029129 10365.0 135.008759 3923.0 138.149445 2163.0 138.386612 2357.0 169.066025 3230.0 180.058823 3323.0 196.052963 3946.0 197.060516 95837.0 208.052887 9514.0 208.72934 6601.0 209.061188 10707.0 216.922119 3708.0 223.039108 2818.0 224.048233 16600.0 225.056137 4660.0 253.050522 256913.0 259.117981 2589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120325 PEPMASS=299.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(S)-(+)-Ketoprofen CollisionEnergy:205060 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1 INCHI=InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)/t11-/m0/s1 INCHIAUX=DKYWVDODHFEZIM-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120325 SCANS=17890 55.567902 2270.0 66.730148 2478.0 92.358742 3679.0 94.873039 2780.0 105.033119 3233.0 105.322327 2341.0 209.096405 2302.0 220.677399 2337.0 266.034088 2564.0 271.070068 5263.0 289.077026 2616.0 299.065247 811589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120326 PEPMASS=408.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(2-cyclohex-1-enylethyl)-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCC2=CCCCC2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H29NO4/c1-17-23(25(28)30-15-14-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)13-12-18-8-4-3-5-9-18/h6-8,10-11,16,27H,3-5,9,12-15H2,1-2H3 INCHIAUX=XOPVRRBQWLCQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120326 SCANS=17891 53.313419 2565.0 54.566601 2727.0 54.72047 3130.0 55.054588 12625.0 59.049492 5472.0 65.03894 30978.0 66.746803 2593.0 67.054543 1020311.0 68.479927 3379.0 69.070137 5773.0 76.748932 2731.0 79.054337 15813.0 81.069992 150255.0 81.951012 2579.0 92.384453 3445.0 104.29245 3577.0 107.085274 25662.0 109.100998 402823.0 110.951248 2724.0 118.659813 2732.0 127.011421 3838.0 159.447571 3189.0 196.075104 26221.0 210.089874 6148.0 212.267044 2959.0 224.070053 157405.0 234.857483 3043.0 236.069916 47739.0 237.074905 2939.0 254.080872 5075.0 255.084167 2849.0 259.828918 3069.0 303.211029 2793.0 312.123047 6744.0 313.127502 6558.0 332.163513 994775.0 333.189636 2882.0 376.190063 3435.0 408.210571 16704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120327 PEPMASS=430.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(2-cyclohex-1-enylethyl)-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCC2=CCCCC2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H29NO4/c1-17-23(25(28)30-15-14-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)13-12-18-8-4-3-5-9-18/h6-8,10-11,16,27H,3-5,9,12-15H2,1-2H3 INCHIAUX=XOPVRRBQWLCQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120327 SCANS=17892 56.038719 2932.0 81.319809 2942.0 101.977097 3068.0 149.289505 2909.0 306.997833 2498.0 340.38559 2587.0 430.197632 1821337.0 448.208313 14743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120328 PEPMASS=406.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(2-cyclohex-1-enylethyl)-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCC2=CCCCC2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H29NO4/c1-17-23(25(28)30-15-14-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)13-12-18-8-4-3-5-9-18/h6-8,10-11,16,27H,3-5,9,12-15H2,1-2H3 INCHIAUX=XOPVRRBQWLCQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120328 SCANS=17893 50.68816 2425.0 65.511688 2094.0 67.773262 2170.0 79.432289 2684.0 82.414139 2717.0 90.463226 2066.0 104.307716 2828.0 105.012894 2521.0 165.319717 2749.0 166.065842 3324.0 172.041733 3904.0 194.061234 85718.0 195.069275 37833.0 208.078339 2685.0 210.056244 3355.0 212.072006 4795.0 222.056564 14439.0 223.064163 14102.0 225.784576 2542.0 238.051315 34265.0 239.058441 10907.0 266.082184 13443.0 297.100861 218260.0 406.202972 83717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120329 PEPMASS=309.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2-oxo-4-hydroquinolyl)methyl]-4,7,3a,7a-tetrahydroisoindole-1,3-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2CC=CCC2C(=O)N1Cc1cc(O)nc2ccccc12 INCHI=InChI=1S/C18H16N2O3/c21-16-9-11(12-5-3-4-8-15(12)19-16)10-20-17(22)13-6-1-2-7-14(13)18(20)23/h1-5,8-9,13-14H,6-7,10H2,(H,19,21) INCHIAUX=BZSGALZQKCIGFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120329 SCANS=17894 53.03907 14839.0 66.657951 2607.0 67.07766 2757.0 73.779572 3105.0 77.039146 3902.0 79.054543 283267.0 80.013313 35633.0 81.070152 290784.0 82.231789 3169.0 84.959862 5861.0 91.054443 6382.0 93.069923 4805.0 96.818993 2801.0 103.054153 16864.0 104.548027 3266.0 106.065102 14996.0 107.049118 258217.0 109.06456 3170.0 110.02372 49362.0 115.054169 5926.0 116.244743 3125.0 130.06514 1754395.0 134.06015 12243.0 140.0495 14787.0 142.064804 4193.0 146.060196 23133.0 153.364838 3808.0 155.060593 6213.0 157.075806 35572.0 158.060013 447604.0 159.054993 24552.0 159.06839 14108.0 161.923126 3210.0 164.069962 3167.0 173.070877 38092.0 175.086655 69566.0 176.070953 4758.0 181.075363 5778.0 182.060165 12257.0 182.078247 3695.0 183.054825 27529.0 184.07663 4185.0 185.070999 46099.0 194.096176 4376.0 199.086166 11423.0 201.065765 342327.0 209.070801 64267.0 213.065216 37489.0 227.081863 17145.0 235.086212 55162.0 237.041367 3674.0 237.065475 91793.0 255.076187 2468757.0 261.10379 3907.0 263.117218 45791.0 267.112671 12358.0 291.111938 18605.0 307.10556 6407.0 309.122894 4341042.0 331.092743 3107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120330 PEPMASS=331.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2-oxo-4-hydroquinolyl)methyl]-4,7,3a,7a-tetrahydroisoindole-1,3-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2CC=CCC2C(=O)N1Cc1cc(O)nc2ccccc12 INCHI=InChI=1S/C18H16N2O3/c21-16-9-11(12-5-3-4-8-15(12)19-16)10-20-17(22)13-6-1-2-7-14(13)18(20)23/h1-5,8-9,13-14H,6-7,10H2,(H,19,21) INCHIAUX=BZSGALZQKCIGFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120330 SCANS=17895 57.07061 2229.0 60.535351 3275.0 62.869339 2314.0 63.155849 2035.0 85.505966 2590.0 89.466278 2158.0 92.374123 2463.0 98.984352 18359.0 99.46405 2588.0 136.210968 2317.0 331.104919 1323780.0 349.115265 24208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120331 PEPMASS=331.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2Z)-2-(acetylamino)-N-(2,5-dimethylphenyl)-3-phenylprop-2-enamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=Nc1cc(C)ccc1C INCHI=InChI=1S/C19H20N2O2/c1-13-9-10-14(2)17(11-13)21-19(23)18(20-15(3)22)12-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,22)(H,21,23)/b18-12- INCHIAUX=MCLSHRDNYBXRGT-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120331 SCANS=17896 50.473171 2569.0 53.668549 2675.0 64.769974 2330.0 75.677567 2919.0 96.006737 2667.0 98.984489 19441.0 132.080902 4781.0 146.095856 15991.0 179.048401 2620.0 186.053345 4060.0 210.052032 4597.0 213.151855 2935.0 308.060913 3512.0 313.130493 34442.0 331.1409 3021335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120332 PEPMASS=307.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2Z)-2-(acetylamino)-N-(2,5-dimethylphenyl)-3-phenylprop-2-enamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=Nc1cc(C)ccc1C INCHI=InChI=1S/C19H20N2O2/c1-13-9-10-14(2)17(11-13)21-19(23)18(20-15(3)22)12-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,22)(H,21,23)/b18-12- INCHIAUX=MCLSHRDNYBXRGT-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120332 SCANS=17897 60.308578 2293.0 66.758759 2582.0 73.820549 2451.0 82.416733 3618.0 92.400101 2715.0 92.995064 3161.0 102.956627 43788.0 112.985329 3567.0 115.055153 4187.0 116.050293 174368.0 117.033913 4275.0 118.056877 4703.0 118.06591 100149.0 120.081558 729677.0 130.691086 3389.0 133.065643 52490.0 142.065765 5594.0 144.081848 19200.0 162.091522 4377.0 164.071426 12411.0 170.945007 3142.0 171.094391 2924.0 172.075699 4057.0 173.071426 3154.0 186.055618 146831.0 216.089462 3890.0 216.989075 13679.0 226.093552 2434.0 242.984848 25470.0 263.154999 3861.0 265.134308 311302.0 266.985718 14618.0 289.133972 42525.0 307.144989 202858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120333 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2Z)-2-(acetylamino)-N-(2,5-dimethylphenyl)-3-phenylprop-2-enamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=Nc1cc(C)ccc1C INCHI=InChI=1S/C19H20N2O2/c1-13-9-10-14(2)17(11-13)21-19(23)18(20-15(3)22)12-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,22)(H,21,23)/b18-12- INCHIAUX=MCLSHRDNYBXRGT-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120333 SCANS=17898 53.32515 3310.0 55.999271 3193.0 79.054466 7469.0 79.076729 2834.0 84.064751 2766.0 91.054253 183754.0 103.053848 3954.0 103.474258 2900.0 104.300812 3639.0 105.069832 63801.0 107.072807 85294.0 117.057198 12960.0 118.064972 4166437.0 122.09626 1757693.0 123.080147 4544.0 132.080811 4856.0 146.059784 91915.0 159.091171 3321.0 160.075378 108000.0 168.385864 3195.0 178.085678 3924.0 188.070282 2175124.0 215.667084 3172.0 250.121307 6826.0 260.732544 3343.0 267.148468 28020.0 309.166138 4447.0 431.730225 3237.0 583.822449 3640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120334 PEPMASS=343.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2Z)-2-(acetylamino)-N-(2,5-dimethylphenyl)-3-phenylprop-2-enamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccccc1)C(O)=Nc1cc(C)ccc1C INCHI=InChI=1S/C19H20N2O2/c1-13-9-10-14(2)17(11-13)21-19(23)18(20-15(3)22)12-16-7-5-4-6-8-16/h4-12H,1-3H3,(H,20,22)(H,21,23)/b18-12- INCHIAUX=MCLSHRDNYBXRGT-PDGQHHTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120334 SCANS=17899 68.820328 2399.0 68.995193 3278.0 90.206863 2274.0 93.825203 2338.0 116.050148 18858.0 116.999039 2194.0 118.065811 3871.0 120.081627 73346.0 126.982483 2195.0 135.910843 2456.0 138.910126 2871.0 156.92128 4803.0 160.867416 2270.0 178.90419 2377.0 186.055923 10426.0 192.989105 5388.0 206.897675 14347.0 265.134308 24404.0 274.884125 10544.0 289.13385 2912.0 307.144836 108150.0 324.972351 4676.0 331.74942 2097.0 342.982849 13750.0 492.306061 2499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120335 PEPMASS=368.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H17N5O2S/c1-10-6-4-5-7-12(10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=PKWCDBNRWKKNLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120335 SCANS=17900 51.594551 3086.0 62.50806 2840.0 65.038963 3585.0 69.03392 142980.0 91.054398 69203.0 116.050011 12475.0 117.057213 59062.0 117.066551 3962.0 117.070007 3933.0 118.065193 4258629.0 119.049217 6750.0 136.075607 23346.0 141.562897 3233.0 142.351807 2993.0 159.0914 24863.0 183.033539 16965.0 185.436478 4252.0 186.09137 5729224.0 186.750137 5418.0 200.464142 4039.0 227.118515 27527.0 246.150711 4712.0 339.316925 3280.0 368.117157 251928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120336 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H17N5O2S/c1-10-6-4-5-7-12(10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=PKWCDBNRWKKNLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120336 SCANS=17901 58.915409 3490.0 69.033897 170359.0 72.561913 3198.0 91.054466 90171.0 99.001862 4403.0 106.599747 3593.0 116.049797 6504.0 117.057373 63196.0 117.066589 4887.0 117.069687 4422.0 118.065117 4818538.0 136.07579 16348.0 138.010696 14031.0 140.007721 64634.0 144.080887 4262.0 159.091888 27605.0 168.022446 29314.0 186.035797 58063.0 186.091263 4105350.0 196.017487 51315.0 204.00769 115460.0 205.015335 571935.0 206.03566 4795.0 208.033783 99542.0 215.990646 8808.0 227.117874 13948.0 252.440186 3813.0 269.016327 84864.0 303.187592 5161.0 390.099213 7137662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120337 PEPMASS=366.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(2-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H17N5O2S/c1-10-6-4-5-7-12(10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=PKWCDBNRWKKNLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120337 SCANS=17902 57.975189 19702.0 68.995438 4910.0 73.433983 2303.0 80.916687 83974.0 86.411163 2696.0 87.925087 4532.0 98.114182 2512.0 103.920464 6182.0 104.310631 3104.0 112.985741 5836.0 122.035767 3233.0 138.013184 18848.0 146.961624 3101.0 147.031067 13866.0 149.046906 28568.0 166.816666 3005.0 174.955719 6201.0 176.77359 2733.0 177.962952 2445.0 179.00325 153989.0 180.011108 1490767.0 181.018814 166730.0 229.964127 51948.0 271.952301 11906.0 297.899048 2797.0 297.951599 25671.0 309.179871 2572.0 319.93576 3177.0 323.093475 3501.0 366.102753 178367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120338 PEPMASS=203.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Allyloxycoumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C12H10O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h2-6,8H,1,7H2 INCHIAUX=KWNHWLBNDYLDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120338 SCANS=17903 53.002579 24717.0 53.997921 4081.0 55.018299 18089.0 56.96521 616409.0 60.95816 3601.0 63.023441 4458.0 65.038971 15641.0 66.046623 3919.0 68.99733 40082.0 69.033867 5834.0 74.096992 3795.0 74.975998 4290.0 77.039108 4906.0 78.046593 82178.0 79.054337 15441.0 80.195633 3430.0 81.033562 21152.0 84.959572 4048.0 89.03875 4140.0 90.046417 8160.0 91.054237 406935.0 92.025574 8120.0 92.364319 3839.0 103.054123 67968.0 104.271393 3981.0 105.033562 26906.0 105.069702 59569.0 106.041153 134579.0 106.048714 6738.0 107.048927 164212.0 107.085693 4059.0 109.028122 18237.0 113.511276 4781.0 115.054123 95375.0 116.061707 68335.0 117.069717 44716.0 118.040939 19711.0 118.521744 4647.0 118.638992 3567.0 119.049103 189699.0 119.085152 66992.0 121.028191 6831.0 128.012573 7512.0 128.061981 224693.0 129.069687 621521.0 130.018311 5432.0 130.076401 6762.0 131.049133 50183.0 131.085449 71848.0 132.057602 4934.0 133.028336 60179.0 133.064285 46544.0 134.036102 2603275.0 135.043396 17558.0 135.08049 4364.0 137.01796 6682.0 139.023193 14160.0 139.054245 4409.0 139.521729 3468.0 141.069824 48640.0 141.525696 15901.0 143.048965 5828.0 144.056885 73570.0 145.064499 24225.0 147.043839 179152.0 147.080017 82787.0 148.027863 58182.0 149.022995 17765.0 150.53067 57690.0 151.032593 4001.0 155.06041 22486.0 157.033783 62966.0 157.06456 297528.0 158.07225 63907.0 159.043762 4548.0 159.080597 20089.0 159.53595 524866.0 160.037338 50309.0 160.05188 23808.0 161.023392 48920.0 161.059113 37243.0 162.03093 5494323.0 163.038681 1336223.0 168.541122 397737.0 168.565308 4509.0 169.043213 27839.0 171.043793 128032.0 171.545105 4323.0 175.038757 941123.0 175.075043 480813.0 177.546768 4451.0 179.00145 19792.0 180.049225 50444.0 181.016022 5832.0 182.551819 18480.0 185.059082 62527.0 191.001221 8008.0 193.016815 24432.0 197.011856 35949.0 203.070023 6509572.0 203.820511 4052.0 209.012024 5326.0 211.027817 14348.0 212.198105 6322.0 214.081238 4109.0 218.995911 79429.0 222.99086 34953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120339 PEPMASS=201.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Allyloxycoumarin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C12H10O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h2-6,8H,1,7H2 INCHIAUX=KWNHWLBNDYLDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120339 SCANS=17904 59.013378 31844.0 65.367287 1912.0 73.954697 2035.0 79.031487 2150.0 83.807259 1888.0 104.287178 2467.0 108.022217 1997.0 125.050636 2105.0 130.042343 4590.0 132.861923 2639.0 145.065292 2546.0 157.065811 2682.0 172.885757 8107.0 173.06073 31494.0 201.05574 245084.0 201.149948 8704.0 205.975006 2099.0 286.30127 2307.0 291.282501 2508.0 426.088074 2531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120340 PEPMASS=456.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazi nyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl INCHI=InChI=1S/C24H26ClN3O4/c1-16-3-5-19-17(12-24(30)32-22(19)11-16)14-27-7-9-28(10-8-27)15-23(29)26-18-4-6-21(31-2)20(25)13-18/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=GAOZNCOLSXAHGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120340 SCANS=17905 52.518589 3519.0 54.034531 4154.0 55.042221 17460.0 56.04998 727666.0 57.05769 17657.0 58.06562 199085.0 58.06892 7489.0 66.762306 3865.0 68.04985 53624.0 69.045082 41324.0 70.065514 1896596.0 71.411957 4166.0 72.044823 29819.0 72.081131 199054.0 72.860184 3298.0 80.049789 26460.0 81.045197 27553.0 82.052811 328929.0 82.064873 39434.0 83.060638 55297.0 84.068283 20984.0 84.080978 23656.0 85.076271 45179.0 91.054558 16620.0 92.403923 4532.0 95.060699 7819.0 96.068336 102257.0 97.076103 6544093.0 98.083839 228018.0 99.09169 196242.0 104.317337 3742.0 105.069977 6746.0 111.083618 6825.0 111.091766 94191.0 112.099709 28839.0 115.054367 14917.0 117.069603 27335.0 121.064667 4455.0 128.06192 37231.0 129.069443 39421.0 131.085632 53539.0 132.477173 4064.0 133.064896 4146.0 141.069946 4179.0 143.085602 33565.0 144.057587 5129.0 144.080933 4110.0 145.064774 257358.0 145.100464 6628.0 147.079941 27282.0 155.085464 7720.0 156.080673 18062.0 157.065125 7571.0 158.09613 3918.0 159.080414 87276.0 161.059647 30900.0 169.064316 7027.0 170.036179 31037.0 170.096466 13951.0 171.081055 8499.0 172.112595 7159.0 173.059525 56273.0 173.082825 5164.0 174.091446 6487.0 175.075409 23589.0 184.051346 7320.0 184.07486 5296.0 184.111465 5251.0 185.059418 17043.0 185.083115 8791.0 186.091263 134333.0 187.075089 46248.0 188.106384 7345.0 197.059631 7413.0 198.091339 4625.0 199.075241 17416.0 200.070572 22470.0 200.107071 65720.0 211.098999 4366.0 212.069885 15831.0 213.079239 5807.0 214.085968 175843.0 216.10202 36931.0 226.061569 6507.0 226.085831 71015.0 228.101837 261050.0 228.124588 8934.0 229.132431 4126.0 240.101562 7852.0 243.173447 4067.0 255.111969 7055.0 256.120453 64121.0 258.134827 5478.0 259.143646 4874.0 271.143768 2308203.0 428.170624 6459.0 456.167938 4260081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120341 PEPMASS=478.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazi nyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl INCHI=InChI=1S/C24H26ClN3O4/c1-16-3-5-19-17(12-24(30)32-22(19)11-16)14-27-7-9-28(10-8-27)15-23(29)26-18-4-6-21(31-2)20(25)13-18/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=GAOZNCOLSXAHGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120341 SCANS=17906 78.146217 2716.0 105.137367 3009.0 112.535133 2876.0 136.243729 3067.0 165.168381 2806.0 174.157394 2473.0 202.235916 3054.0 206.321747 2553.0 304.081085 11210.0 477.038574 3040.0 478.150085 1815419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120342 PEPMASS=454.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazi nyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl INCHI=InChI=1S/C24H26ClN3O4/c1-16-3-5-19-17(12-24(30)32-22(19)11-16)14-27-7-9-28(10-8-27)15-23(29)26-18-4-6-21(31-2)20(25)13-18/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=GAOZNCOLSXAHGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120342 SCANS=17907 55.18166 2775.0 60.566711 3281.0 62.42226 3339.0 82.438332 2835.0 89.003227 6066.0 92.421829 3343.0 104.336151 3234.0 118.710907 2925.0 132.009247 110954.0 136.274216 4044.0 139.991165 12707.0 140.998962 44250.0 156.021805 4418.0 161.350998 2507.0 167.986023 2159454.0 172.076965 11523.0 173.060501 3662.0 181.888321 2930.0 198.020187 6880.0 201.094315 2929.0 211.68013 4367.0 214.086334 2972.0 216.10611 4298.0 266.070984 4193.0 282.103058 5699.0 439.131287 62278.0 454.154541 967607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120343 PEPMASS=500.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-{4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazi nyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl INCHI=InChI=1S/C24H26ClN3O4/c1-16-3-5-19-17(12-24(30)32-22(19)11-16)14-27-7-9-28(10-8-27)15-23(29)26-18-4-6-21(31-2)20(25)13-18/h3-6,11-13H,7-10,14-15H2,1-2H3,(H,26,29) INCHIAUX=GAOZNCOLSXAHGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120343 SCANS=17908 50.562431 2871.0 52.91766 2345.0 59.360371 3087.0 84.590851 2526.0 85.592697 2446.0 86.395813 2671.0 88.191109 2616.0 92.433563 2496.0 95.706337 2487.0 132.009262 17396.0 140.998734 10360.0 167.986115 501535.0 208.615555 6111.0 208.636703 7400.0 270.186035 2722.0 303.22876 3948.0 340.172577 2650.0 439.127228 5578.0 454.154572 394558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120344 PEPMASS=549.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-4-phenyl-3-[5-phenyl-1-(3-pyridylcarbonyl)(2-pyrazolin-3-yl)]hydroquin olin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cccnc1)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1ccccc1 INCHI=InChI=1S/C30H21BrN4O2/c31-22-13-14-24-23(16-22)27(20-10-5-2-6-11-20)28(29(36)33-24)25-17-26(19-8-3-1-4-9-19)35(34-25)30(37)21-12-7-15-32-18-21/h1-16,18,26H,17H2,(H,33,36) INCHIAUX=HXVQHOVDSWSQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120344 SCANS=17909 77.038849 19356.0 78.034019 2316433.0 80.049744 97178.0 81.033478 6403.0 91.05423 102955.0 93.044632 36602.0 93.183968 5324.0 94.028641 10025.0 95.049316 30161.0 96.044296 450101.0 102.046318 27138.0 103.054047 1131383.0 104.049477 31727.0 105.033249 9287.0 105.044601 60956.0 106.028542 4451614.0 108.044113 85031.0 111.031197 24534.0 115.054008 158262.0 118.064377 7101.0 119.06015 197349.0 120.055313 100604.0 121.039299 80285.0 123.055183 25711.0 124.039032 11550.0 128.049118 70583.0 130.064835 75659.0 132.04451 19049.0 133.039459 44466.0 144.081192 6294.0 146.059875 34237.0 180.081924 5720.0 190.63237 4870.0 203.071594 114836.0 204.060562 4753.0 204.080719 27530.0 205.075974 30824.0 207.067459 25259.0 209.953278 7337.0 211.086014 48130.0 214.064972 19650.0 216.065964 53426.0 217.088104 146027.0 218.083817 28191.0 219.067123 76330.0 227.07106 44303.0 228.065582 91161.0 229.090057 5522.0 230.095734 60052.0 232.077728 49087.0 232.099594 46747.0 233.085022 33595.0 234.055466 5328.0 234.078842 10060.0 235.062469 25137.0 241.089249 7088.0 242.083145 74503.0 244.061417 109356.0 245.085587 55660.0 246.076752 58201.0 247.062744 31060.0 250.096588 28716.0 252.06749 34108.0 259.087921 10238.0 260.065125 6921.0 260.093079 49572.0 261.066284 31168.0 262.073059 55561.0 270.078766 27530.0 271.085419 105659.0 278.06839 23261.0 281.990265 105021.0 283.995239 5507.0 291.103363 21614.0 292.110779 22956.0 293.119171 10961.0 293.990387 28111.0 294.986023 45743.0 297.987061 6551.0 300.000946 88818.0 302.093903 25907.0 304.112213 173983.0 305.10672 125701.0 305.990448 8035.0 306.126221 25020.0 306.98584 167693.0 308.00412 8305.0 309.003754 7667.0 309.985138 1823306.0 310.993134 222239.0 311.988312 311342.0 312.995056 8686.0 314.095001 50456.0 315.091827 124132.0 316.111298 6816.0 317.119293 20653.0 318.123688 27323.0 319.122314 328092.0 320.104462 38420.0 320.135162 26330.0 321.001404 63572.0 321.102875 125068.0 322.097137 8899.0 322.979858 34356.0 324.001038 367180.0 324.996033 1657619.0 325.979584 205653.0 328.099243 11766.0 329.10611 711621.0 330.114929 170478.0 332.104279 71168.0 333.104523 98884.0 335.002747 22146.0 335.093414 5265.0 335.991638 29832.0 339.01181 287070.0 339.05835 10011.0 340.990173 63612.0 343.990662 277409.0 345.125122 28761.0 346.132629 30620.0 347.116821 709784.0 348.124847 111536.0 348.995972 131658.0 362.005524 17862.0 362.100861 36313.0 366.023468 54825.0 370.020874 21515.0 371.029114 4768.0 375.012115 8569.0 380.114594 38299.0 381.002014 6981.0 382.021698 216983.0 382.073029 10185.0 383.017273 169109.0 384.028015 143571.0 386.004303 9179.0 389.026184 5726.0 393.012299 11910.0 394.016571 90727.0 395.028839 11511.0 396.031891 28499.0 397.03299 27204.0 398.048462 25360.0 399.003601 107893.0 399.059784 19529.0 400.033173 52904.0 401.024902 44353.0 402.022949 84425.0 407.016876 141517.0 408.024292 128870.0 409.032715 252005.0 410.012726 70825.0 411.00827 36024.0 412.021362 1010653.0 413.038361 5824.0 414.05127 8825.0 424.041626 46541.0 425.027924 186648.0 426.059814 291885.0 427.042755 1303500.0 428.024109 8977.0 442.053192 176079.0 445.027466 82561.0 471.042419 32670.0 521.085327 7427.0 531.080383 65903.0 545.786743 7198.0 549.090942 11259930.0 552.42804 9099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120345 PEPMASS=547.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-bromo-4-phenyl-3-[5-phenyl-1-(3-pyridylcarbonyl)(2-pyrazolin-3-yl)]hydroquin olin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cccnc1)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1ccccc1 INCHI=InChI=1S/C30H21BrN4O2/c31-22-13-14-24-23(16-22)27(20-10-5-2-6-11-20)28(29(36)33-24)25-17-26(19-8-3-1-4-9-19)35(34-25)30(37)21-12-7-15-32-18-21/h1-16,18,26H,17H2,(H,33,36) INCHIAUX=HXVQHOVDSWSQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120345 SCANS=17910 50.631821 3008.0 66.526031 2754.0 78.918739 583878.0 82.418839 3380.0 104.313171 3577.0 109.284241 2802.0 110.794296 2712.0 117.034882 12903.0 121.040993 108769.0 122.02504 3674.0 127.706253 3183.0 138.928238 5652.0 146.77739 2547.0 147.52446 2677.0 150.526688 3087.0 196.077408 27374.0 267.22702 2996.0 297.986938 6716.0 322.983398 30266.0 424.048248 26138.0 529.067871 21412.0 540.7146 3061.0 546.460144 2905.0 547.078308 485117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120346 PEPMASS=571.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-4-phenyl-3-[5-phenyl-1-(3-pyridylcarbonyl)(2-pyrazolin-3-yl)]hydroquin olin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cccnc1)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1ccccc1 INCHI=InChI=1S/C30H21BrN4O2/c31-22-13-14-24-23(16-22)27(20-10-5-2-6-11-20)28(29(36)33-24)25-17-26(19-8-3-1-4-9-19)35(34-25)30(37)21-12-7-15-32-18-21/h1-16,18,26H,17H2,(H,33,36) INCHIAUX=HXVQHOVDSWSQJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120346 SCANS=17911 100.022133 3882.0 120.201988 3280.0 136.241821 3324.0 197.022766 4051.0 441.936554 3746.0 521.655457 3775.0 567.572327 4735.0 570.567078 30545.0 571.07312 4537034.0 574.611145 4341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120347 PEPMASS=307.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bisdemethoxycurcumin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120347 SCANS=17912 52.87122 2748.0 68.997787 74951.0 73.962334 3654.0 76.935677 3176.0 77.07354 2759.0 77.926933 2925.0 85.698097 3277.0 88.202408 2870.0 91.055641 3960.0 93.034363 28086.0 102.956993 22897.0 104.301872 4152.0 115.04657 5734.0 115.055183 101508.0 117.034569 518392.0 118.960579 4765.0 119.050171 4843424.0 119.144943 5123.0 120.053612 2797.0 121.029266 3959.0 133.029388 6644.0 142.175308 3253.0 143.050247 1671137.0 144.05368 7457.0 145.02948 1583086.0 156.730911 3114.0 159.045044 7104.0 161.060913 166972.0 163.040161 66977.0 187.040024 990866.0 212.222748 3759.0 214.926666 29128.0 220.65712 3955.0 260.930481 4787.0 278.942474 6176.0 285.883728 3526.0 307.097351 632983.0 311.057709 4795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120348 PEPMASS=309.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bisdemethoxycurcumin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120348 SCANS=17913 51.02359 6387.0 53.97506 4773.0 55.018291 24644.0 56.883221 5145.0 56.965481 5416.0 65.03891 134897.0 66.020599 5026.0 68.997414 682806.0 71.013008 28269.0 74.262154 5400.0 79.054413 24184.0 81.033524 22652.0 91.054268 2131228.0 93.069748 64559.0 95.049232 24777.0 99.043869 28316.0 103.054077 153662.0 105.069481 38160.0 107.048988 1843580.0 115.054153 50848.0 117.069717 30386.0 119.049011 7192891.0 121.028214 366249.0 121.064598 857389.0 123.043358 12423.0 131.048996 3296784.0 131.779037 5615.0 132.056854 58373.0 133.064774 86207.0 141.069534 76906.0 144.056732 37946.0 145.064728 182759.0 147.043839 20785272.0 149.059128 119344.0 153.070129 11312.0 154.077652 8014.0 155.084503 20194.0 157.064575 27474.0 159.08078 9897.0 161.059509 102126.0 163.038208 31550.0 165.06955 6602.0 167.085739 64462.0 169.063583 64310.0 169.099976 49631.0 171.04245 102711.0 171.05806 9910.0 173.059753 64334.0 177.069931 6553.0 178.077652 43850.0 179.085037 258415.0 181.065079 28041.0 182.072296 156911.0 187.074783 37320.0 189.054153 842401.0 191.070175 23980.0 195.080032 13607.0 197.060135 32920.0 197.095642 282453.0 199.075607 55132.0 199.094559 5873.0 202.077667 10934.0 203.069458 62117.0 207.079391 107782.0 208.088379 6124.0 210.067139 283452.0 211.276733 9073.0 215.069839 124527.0 223.074188 47726.0 225.090515 6915031.0 226.07785 8956.0 239.105499 83949.0 245.097137 8056.0 263.104889 11324.0 267.101105 31222.0 273.091583 7770.0 291.099762 12840.0 309.111206 4810623.0 316.465546 6097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120349 PEPMASS=331.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bisdemethoxycurcumin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120349 SCANS=17914 54.54108 2287.0 56.434601 2146.0 73.432961 2346.0 81.803703 2350.0 82.404587 2568.0 82.409531 2489.0 98.98391 5994.0 99.044456 2638.0 122.202789 2459.0 124.258942 2618.0 127.104881 2553.0 128.929199 2286.0 154.256485 2390.0 208.605911 9920.0 327.899078 2802.0 331.093353 2327055.0 349.102692 5481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120350 PEPMASS=615.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bisdemethoxycurcumin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1 INCHI=InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+ INCHIAUX=PREBVFJICNPEKM-YDWXAUTNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120350 SCANS=17915 50.784592 2791.0 60.54501 3194.0 73.960289 3386.0 77.445183 3098.0 81.739754 2661.0 93.034088 5016.0 95.013496 3729.0 117.034393 18967.0 119.050171 79642.0 133.028931 2790.0 137.024261 4935.0 143.050171 29294.0 145.029678 47407.0 173.061096 3734.0 184.265518 2905.0 187.039764 32551.0 211.076614 13504.0 213.05603 6458.0 215.071594 25866.0 223.076691 5124.0 241.050644 19085.0 251.069839 5844.0 256.633667 3227.0 283.061035 5559.0 307.098083 22190.0 349.107056 19340.0 361.105743 3900.0 427.156342 3690.0 451.154877 15800.0 471.656372 2956.0 474.46109 2967.0 495.14035 4786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120351 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,2',4'-Tetrahydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-7-2-4-12-10(5-7)13(19)14(20)15(21-12)9-3-1-8(17)6-11(9)18/h1-6,16-18,20H INCHIAUX=DNISTMYBAOCXPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120351 SCANS=17916 66.74588 2432.0 69.034203 40100.0 73.958237 2641.0 77.039322 2824.0 82.611687 2333.0 85.02932 13973.0 91.018944 10611.0 93.0345 36679.0 95.013977 31158.0 95.050056 18102.0 95.218193 2618.0 97.029442 18054.0 104.323936 2677.0 107.013962 9634.0 108.021606 38703.0 109.029549 49877.0 119.013878 11784.0 121.029427 96730.0 123.008499 25830.0 123.044991 37248.0 125.024269 34742.0 130.157425 2807.0 131.013794 13591.0 135.008759 47000.0 137.024261 4765.0 139.040253 22923.0 143.050217 2684.0 147.008804 72909.0 148.016617 344732.0 149.024368 1192221.0 149.184494 2657.0 160.786362 2742.0 163.003754 3169.0 170.6483 2437.0 175.003693 28444.0 176.009949 3489.0 177.0186 2961.0 183.045853 3387.0 185.06073 11950.0 187.040497 2796.0 195.045013 4390.0 201.055878 6240.0 211.039871 24924.0 213.05542 4740.0 214.027008 4638.0 216.922913 5776.0 216.965378 2916.0 228.931335 2662.0 229.05098 20644.0 241.050964 10352.0 257.045807 37668.0 285.040497 709680.0 302.863586 2942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120352 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,2',4'-Tetrahydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O6/c16-7-2-4-12-10(5-7)13(19)14(20)15(21-12)9-3-1-8(17)6-11(9)18/h1-6,16-18,20H INCHIAUX=DNISTMYBAOCXPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120352 SCANS=17917 53.039379 4250.0 55.018379 61227.0 56.40374 3515.0 61.010948 4171.0 61.838711 3104.0 65.039017 110261.0 67.05452 4905.0 67.430367 3198.0 68.391632 3158.0 68.993217 6451.0 68.997513 197522.0 69.033897 15279.0 71.013107 4828.0 71.218887 4398.0 79.054764 4851.0 81.03376 166574.0 83.013 5421.0 91.054337 25093.0 93.033653 32410.0 95.012756 38049.0 95.049187 45271.0 96.020767 52411.0 96.381767 3121.0 97.028542 7352.0 103.054176 17661.0 105.0336 26385.0 105.069878 60382.0 107.012718 8322.0 107.048866 33254.0 109.028442 70393.0 110.036102 27301.0 111.007927 29541.0 111.043892 55450.0 115.053917 46070.0 117.069656 27169.0 119.049133 16965.0 119.085831 3736.0 121.02845 853989.0 122.036369 4430.0 123.044037 135935.0 127.039307 24700.0 128.061646 11517.0 129.069763 42391.0 131.049561 6540.0 133.028214 5184.0 133.064774 145458.0 135.044342 15894.0 135.079926 12886.0 137.023376 2061166.0 139.054428 7518.0 141.069885 34629.0 143.049011 14682.0 145.064835 31646.0 147.04393 116268.0 147.080063 14780.0 149.023346 940245.0 150.031296 20525.0 151.039017 6352.0 154.026276 7948.0 155.060883 5885.0 157.064819 174555.0 159.079773 3821.0 160.051651 14167.0 161.059692 194829.0 163.038879 55468.0 163.074768 5537.0 165.018311 6805.0 167.033905 289257.0 169.064484 37090.0 171.043503 103915.0 173.059189 13143.0 175.039291 58830.0 175.0755 56786.0 177.018234 31558.0 178.025299 4091.0 179.033905 3810.0 179.783234 3664.0 182.144699 3687.0 184.051804 5376.0 185.059708 237498.0 186.935577 21168.0 187.038071 7278.0 189.054474 441439.0 191.033737 28950.0 195.027496 7231.0 197.059753 125110.0 199.039139 82695.0 201.054077 19391.0 203.033936 397714.0 203.068176 96985.0 203.937576 4258.0 204.94606 3986.0 205.049347 7636.0 212.896332 3844.0 213.054474 1053698.0 216.041763 27326.0 217.049423 695296.0 218.056564 6322.0 219.065216 100616.0 223.039505 6667.0 225.054276 12729.0 227.034821 28151.0 229.049149 22300.0 230.055801 5018.0 230.908417 14223.0 231.065002 213396.0 241.049255 675341.0 245.044418 159255.0 245.930542 6152.0 251.035706 5672.0 258.051941 84058.0 259.060272 6557.0 263.908203 8100.0 263.941406 35727.0 269.04425 81930.0 270.05188 4997.0 287.054657 6170421.0 288.32309 4263.0 305.033447 5330.0 308.078766 4651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120353 PEPMASS=350.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-12-oxa-8,17-diazaheptacyclo[15.5.2.0<1,18>.0<2,7>.0<8,22>.0<11,21>.0<1 5,20>]tetracosa-2(7),3,5,14-tetraen-9-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc2c(c1)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 INCHI=InChI=1S/C21H23N3O2/c22-12-1-2-15-14(7-12)21-4-5-23-10-11-3-6-26-16-9-18(25)24(15)20(21)19(16)13(11)8-17(21)23/h1-3,7,13,16-17,19-20H,4-6,8-10,22H2 INCHIAUX=NRGHCWQGTHPFTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120353 SCANS=17918 56.0499 27230.0 67.05455 29645.0 68.049812 20372.0 69.033768 6586.0 70.06543 17056.0 72.742752 3493.0 73.963242 3819.0 79.054443 42169.0 80.049553 26583.0 81.034058 4947.0 81.070122 37908.0 82.065132 5660.0 83.049332 21472.0 84.04464 6573.0 91.054237 29953.0 92.04982 3633.0 93.057213 26008.0 93.069939 52753.0 94.065277 30034.0 95.049103 49872.0 95.085533 9105.0 96.08075 21040.0 103.053749 4337.0 105.069801 15572.0 106.064957 47677.0 107.085258 4377.0 108.067482 4727.0 108.080643 87748.0 109.064522 7805.0 110.096764 4382.0 117.069572 4749.0 119.085648 5196.0 120.080521 23891.0 121.064507 24703.0 122.059929 65592.0 122.09639 20892.0 124.075882 54781.0 130.064758 4975.0 130.595596 3530.0 132.025696 3374.0 132.057388 4266.0 132.068192 20013.0 132.07991 7153.0 133.075928 50173.0 134.096237 6952.0 136.075653 4479.0 138.090958 8467.0 144.080765 23606.0 145.075806 49074.0 146.083023 6349.0 147.080551 3905.0 147.091782 24025.0 148.07518 7792.0 149.058578 4481.0 150.325226 3891.0 154.064911 23111.0 157.07579 6311.0 158.083633 24454.0 159.055618 4239.0 159.091553 192878.0 161.071625 5707.0 162.090973 7959.0 169.075821 16994.0 170.082855 7558.0 171.07489 8093.0 171.091522 238683.0 172.099747 6172.0 173.071259 6351.0 174.103439 5850.0 175.08609 6405.0 176.070114 5740.0 181.076065 6773.0 182.060333 40815.0 182.083084 65468.0 183.091293 91258.0 184.101395 10301.0 185.070572 19110.0 185.107391 37110.0 186.102463 32903.0 187.086777 4813.0 195.091537 78619.0 196.099487 28582.0 197.07077 20537.0 197.107803 59095.0 198.078278 43704.0 199.086319 1497272.0 200.095505 5199.0 200.116638 4028.0 201.102859 74386.0 207.091644 6182.0 208.099808 7937.0 209.070496 17726.0 209.107162 132629.0 211.086288 165298.0 211.121506 8551.0 212.093369 25765.0 213.065842 5747.0 213.1017 140310.0 215.080612 22846.0 219.091568 17637.0 220.098145 4182.0 221.108063 36428.0 222.114929 16951.0 223.086456 26386.0 223.122391 15936.0 224.094315 7466.0 225.102051 97965.0 227.080444 34991.0 227.117569 22137.0 229.096634 23096.0 232.075394 14975.0 232.099976 18128.0 233.10704 40221.0 234.078461 3745.0 234.114487 16543.0 235.086166 136828.0 235.122375 65394.0 236.094284 48296.0 236.131454 7517.0 237.101776 443474.0 237.136749 32357.0 239.11824 17206.0 241.09668 23522.0 241.120316 4168.0 245.107071 21240.0 246.114487 8978.0 247.122528 38450.0 248.095123 8258.0 248.127975 8132.0 249.1017 136962.0 249.136978 35332.0 250.108932 6302.0 250.135483 4011.0 251.0858 6213.0 251.117493 41426.0 251.15126 26743.0 252.088623 15139.0 252.112793 19060.0 252.147903 5148.0 253.096512 43478.0 253.128067 6359.0 259.122528 39988.0 261.101624 58590.0 261.137543 42201.0 262.108948 16369.0 263.117676 83355.0 263.149475 10110.0 264.123596 14565.0 265.133057 24609.0 266.102722 4987.0 267.112061 19993.0 272.09494 8556.0 274.110565 17030.0 275.118195 31986.0 275.147552 5910.0 276.124878 61647.0 277.099731 7821.0 277.133026 203908.0 278.132019 6721.0 279.112244 858311.0 279.145477 48300.0 281.128387 71129.0 287.117126 140049.0 289.131958 73310.0 291.146362 7365.0 293.127167 34656.0 293.163788 29293.0 295.142639 24954.0 303.149078 17288.0 304.143463 48603.0 305.127472 166615.0 305.157959 6029.0 306.157013 3929.0 307.143188 94185.0 321.158508 103262.0 322.1539 247384.0 322.18869 10175.0 332.170685 4268.0 333.157379 7811.0 348.496277 6135.0 349.175995 8002.0 350.185516 11482301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120354 PEPMASS=699.365 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-12-oxa-8,17-diazaheptacyclo[15.5.2.0<1,18>.0<2,7>.0<8,22>.0<11,21>.0<1 5,20>]tetracosa-2(7),3,5,14-tetraen-9-one CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccc2c(c1)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 INCHI=InChI=1S/C21H23N3O2/c22-12-1-2-15-14(7-12)21-4-5-23-10-11-3-6-26-16-9-18(25)24(15)20(21)19(16)13(11)8-17(21)23/h1-3,7,13,16-17,19-20H,4-6,8-10,22H2 INCHIAUX=NRGHCWQGTHPFTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120354 SCANS=17919 65.428291 3528.0 80.049797 3317.0 96.657806 3008.0 98.061859 3552.0 104.291687 4755.0 109.932037 3061.0 113.82975 3557.0 124.075569 3276.0 157.976227 3482.0 159.091797 4192.0 163.240128 3359.0 171.091232 11366.0 195.091187 3641.0 199.086151 104568.0 201.101425 3612.0 201.571579 3409.0 211.086243 12250.0 213.102142 6497.0 225.103699 3350.0 235.084564 4011.0 235.123276 5085.0 237.101562 34075.0 241.054153 3952.0 249.101212 7768.0 249.139877 3653.0 277.13327 17848.0 279.111786 70959.0 287.116974 14648.0 305.127716 19698.0 307.143036 5947.0 321.158905 6407.0 322.154877 29182.0 350.18576 1509285.0 351.941345 4188.0 571.086182 3501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120355 PEPMASS=398.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(2-thienylcarbonyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H19NO5S/c1-25-16-11-14(12-17(26-2)20(16)27-3)21(24)22-15-8-6-13(7-9-15)19(23)18-5-4-10-28-18/h4-12H,1-3H3,(H,22,24) INCHIAUX=OENOHGHVLWIBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120355 SCANS=17920 53.039051 47921.0 65.038849 46708.0 66.046471 6155.0 66.496811 2621.0 67.054413 3566.0 67.113602 2722.0 69.033562 5003.0 71.049492 3598.0 73.987068 3302.0 75.044273 4959.0 78.046349 3904.0 79.05439 147126.0 81.033661 79724.0 81.070053 74738.0 83.049294 6797.0 91.05407 15505.0 92.103378 3210.0 92.110558 2968.0 93.033234 25518.0 94.041107 19489.0 95.049103 29919.0 96.056969 60946.0 98.989769 3340.0 107.048607 17189.0 108.056961 21352.0 109.02816 26027.0 109.064613 127385.0 110.626068 2883.0 110.989777 422645.0 111.043373 21739.0 111.080353 28703.0 113.023216 20825.0 113.059158 15308.0 115.053917 15634.0 121.028084 39052.0 122.036133 82375.0 123.044006 21785.0 124.041344 5492.0 124.051666 164686.0 124.061577 6694.0 125.059853 14115.0 128.046722 27610.0 135.044296 3306.0 137.023209 29593.0 137.059525 7523.0 138.067307 84205.0 139.038757 153104.0 139.050583 5593.0 139.075089 228809.0 141.018219 29218.0 146.023438 98689.0 146.856384 2841.0 147.026047 6361.0 151.038971 28315.0 152.046524 329663.0 154.06218 717062.0 156.041458 65106.0 159.026245 3920.0 169.085587 254398.0 174.036942 127772.0 181.04953 22208.0 184.036865 24100.0 185.0802 20352.0 187.020844 15405.0 195.06488 1378733.0 205.031647 25715.0 218.063309 26649.0 230.02652 190700.0 263.514404 3415.0 270.111359 3573.0 314.101532 23491.0 398.104706 1197686.0 419.393982 3452.0 421.400391 3307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120356 PEPMASS=396.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(2-thienylcarbonyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H19NO5S/c1-25-16-11-14(12-17(26-2)20(16)27-3)21(24)22-15-8-6-13(7-9-15)19(23)18-5-4-10-28-18/h4-12H,1-3H3,(H,22,24) INCHIAUX=OENOHGHVLWIBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120356 SCANS=17921 55.358959 2587.0 61.987869 10625.0 65.002708 6324.0 65.03923 13362.0 69.557869 2712.0 70.483368 2385.0 73.987633 2559.0 79.018547 3373.0 81.034157 27249.0 81.762398 2417.0 92.423058 2739.0 93.034714 10745.0 95.013657 4076.0 98.563248 2971.0 109.029556 21935.0 120.009201 40752.0 120.993271 6167.0 135.032608 69369.0 137.024445 94847.0 139.603745 2594.0 153.019501 6179.0 155.035202 5660.0 157.711227 2748.0 157.726562 2310.0 158.04718 3181.0 191.946426 13243.0 202.033401 31731.0 228.012283 15624.0 250.033432 12856.0 278.027618 13140.0 282.023743 3086.0 291.037964 2827.0 292.045044 3036.0 294.024078 22975.0 295.041992 4955.0 307.030457 3236.0 311.024261 31231.0 322.018097 80492.0 331.984039 4553.0 334.055481 3250.0 336.032776 5454.0 337.041138 4042.0 338.048981 12874.0 348.033691 50549.0 350.011536 4953.0 351.020966 86752.0 352.064758 13536.0 364.026886 5494.0 365.036774 17178.0 366.044006 321355.0 380.05896 35433.0 381.06601 31343.0 396.091187 659784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120357 PEPMASS=420.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(2-thienylcarbonyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H19NO5S/c1-25-16-11-14(12-17(26-2)20(16)27-3)21(24)22-15-8-6-13(7-9-15)19(23)18-5-4-10-28-18/h4-12H,1-3H3,(H,22,24) INCHIAUX=OENOHGHVLWIBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120357 SCANS=17922 59.025372 2858.0 64.221542 2263.0 94.473938 2324.0 118.710007 2087.0 123.237808 2762.0 195.06485 2869.0 319.588989 2432.0 376.249451 2238.0 419.57605 5011.0 420.086395 402004.0 438.096436 3387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120358 PEPMASS=432.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(2-thienylcarbonyl)phenyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC INCHI=InChI=1S/C21H19NO5S/c1-25-16-11-14(12-17(26-2)20(16)27-3)21(24)22-15-8-6-13(7-9-15)19(23)18-5-4-10-28-18/h4-12H,1-3H3,(H,22,24) INCHIAUX=OENOHGHVLWIBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120358 SCANS=17923 51.42511 2324.0 61.17989 2543.0 62.740181 2368.0 65.039177 2991.0 66.774849 2887.0 71.256523 2387.0 74.170036 2658.0 81.034149 3026.0 82.437401 2622.0 109.028557 8407.0 120.009033 12381.0 133.161423 2550.0 135.032166 19034.0 137.024246 20756.0 146.036743 2249.0 160.834534 2382.0 161.265244 2699.0 202.032303 5890.0 237.187714 2867.0 278.027893 3030.0 294.022949 3992.0 311.027374 2717.0 322.018036 21867.0 336.031738 3306.0 348.034149 5756.0 351.02182 17391.0 365.035248 3116.0 366.044281 95376.0 380.056183 7705.0 396.091156 247751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120359 PEPMASS=529.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(N=C(O)CN2CCC3(O)CCCCC3C2c2ccc(O)c(OC)c2)sc2c1CCCC2 INCHI=InChI=1S/C28H36N2O6S/c1-35-21-15-17(10-11-20(21)31)25-19-8-5-6-12-28(19,34)13-14-30(25)16-23(32)29-26-24(27(33)36-2)18-7-3-4-9-22(18)37-26/h10-11,15,19,25,31,34H,3-9,12-14,16H2,1-2H3,(H,29,32) INCHIAUX=ZXNGDFHZTPSPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120359 SCANS=17924 56.04995 55502.0 56.052818 5450.0 63.064091 3272.0 65.038986 5027.0 67.054626 227485.0 69.070381 5685.0 70.065369 4501.0 70.888077 3658.0 79.054527 32019.0 81.070236 50835.0 83.745033 4076.0 84.044411 6927.0 91.054161 29287.0 92.38958 4356.0 93.070122 6703.0 94.041367 7001.0 95.085571 8039.0 96.080551 6800.0 98.060547 3467.0 103.05426 21670.0 107.049141 4537.0 107.085602 28035.0 109.064659 25985.0 109.101303 68492.0 110.059967 15732.0 110.096237 7631.0 111.043892 7084.0 119.048927 4268.0 119.085854 24822.0 122.006393 6492.0 122.036484 27016.0 122.096611 8142.0 123.104141 5235.0 125.05983 6983.0 129.069641 39078.0 131.048843 75628.0 132.080444 5980.0 134.09642 15449.0 135.025955 4850.0 135.103851 14178.0 136.112106 29173.0 136.224609 4789.0 137.059677 779308.0 143.04895 7868.0 143.086044 12999.0 145.064545 8203.0 148.052399 13842.0 151.07515 24537.0 153.053879 4734.0 157.064758 47786.0 163.020828 6590.0 163.075241 76200.0 164.052979 15443.0 164.070709 20115.0 166.068283 61623.0 171.080246 5831.0 171.116684 42258.0 175.075592 19860.0 176.082642 3969.0 177.091324 5174.0 178.032043 6708.0 178.068069 4823.0 180.047653 91446.0 181.100128 4387.0 183.079514 3978.0 183.116547 4039.0 185.095764 15958.0 187.074738 17793.0 189.090988 49449.0 192.047592 2205862.0 193.079239 227469.0 194.063309 8389.0 199.111649 48230.0 203.104111 3870.0 205.109268 5665.0 206.063202 425628.0 208.04248 5167.0 210.058121 879733.0 212.075043 5961.0 213.621033 4422.0 215.107269 5250.0 216.102493 7053.0 217.079453 25637.0 217.108826 7603.0 219.05899 5850.0 220.042511 926681.0 221.073959 48017.0 224.073944 45162.0 230.117538 84931.0 231.138489 63386.0 235.089249 13106.0 237.068954 106870.0 238.090454 6911.0 243.138199 44977.0 244.133118 4816.0 245.074478 30875.0 248.163666 20485.0 249.068909 692157.0 258.14859 97013.0 259.156158 30833.0 260.162323 4531.0 261.068665 20298.0 263.084534 414648.0 269.094727 104376.0 272.163208 28810.0 281.09491 223080.0 281.130096 6946.0 290.174744 53814.0 295.110657 430036.0 314.084045 30313.0 343.148376 4995.0 346.110077 4991.0 371.105865 20199.0 375.17218 18617.0 479.199097 173847.0 497.209625 129270.0 511.225525 746138.0 529.235901 1103933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120360 PEPMASS=551.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(N=C(O)CN2CCC3(O)CCCCC3C2c2ccc(O)c(OC)c2)sc2c1CCCC2 INCHI=InChI=1S/C28H36N2O6S/c1-35-21-15-17(10-11-20(21)31)25-19-8-5-6-12-28(19,34)13-14-30(25)16-23(32)29-26-24(27(33)36-2)18-7-3-4-9-22(18)37-26/h10-11,15,19,25,31,34H,3-9,12-14,16H2,1-2H3,(H,29,32) INCHIAUX=ZXNGDFHZTPSPQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120360 SCANS=17925 55.765961 2937.0 56.049999 18523.0 57.429031 2925.0 67.054626 6434.0 70.065369 3009.0 70.186729 2338.0 78.006577 2498.0 85.536362 2673.0 92.382591 2845.0 93.070297 3314.0 96.080917 14907.0 100.34008 2780.0 104.290413 4203.0 109.101112 4351.0 110.059891 23721.0 119.08567 3597.0 122.096497 5261.0 129.070007 3733.0 131.049072 4097.0 134.096283 11311.0 135.104401 16149.0 136.112137 18535.0 137.059692 219993.0 147.103241 2864.0 148.11174 3108.0 151.075439 17570.0 153.054932 5543.0 154.122406 3289.0 157.064819 11112.0 159.041245 7038.0 163.075531 17428.0 166.122604 2870.0 177.092178 4143.0 185.096344 3568.0 187.075394 5801.0 189.090591 37304.0 197.095978 5366.0 203.106995 3643.0 208.72908 3160.0 215.10701 5163.0 229.12204 21263.0 231.13736 6799.0 243.13765 13596.0 248.164352 48561.0 255.1371 3446.0 272.164337 68344.0 290.174438 113508.0 312.156921 25247.0 519.191711 169773.0 551.217957 992137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120361 PEPMASS=258.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-chloroacetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCl)cc1OC INCHI=InChI=1S/C12H16ClNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15) INCHIAUX=WWBJEBQJHYKQHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120361 SCANS=17926 53.03904 5271.0 55.018631 3046.0 61.893532 2529.0 65.039124 3185.0 66.046822 2507.0 77.03907 3984.0 78.047012 4255.0 79.054489 123122.0 79.059486 5316.0 82.036049 2797.0 91.05423 35149.0 92.062073 4401.0 93.069946 10579.0 93.689987 2777.0 103.054176 109374.0 104.061996 21957.0 105.069862 320866.0 107.049004 52432.0 107.085373 5051.0 108.05751 3668.0 109.064812 12261.0 115.054192 3481.0 118.041298 57108.0 119.049004 35037.0 120.021004 5215.0 120.05703 47496.0 121.064636 85275.0 122.072502 31668.0 123.080643 6416.0 131.049225 17424.0 132.056412 4943.0 133.064713 215009.0 134.072495 200691.0 135.04393 140392.0 135.080444 85562.0 137.096085 3910.0 149.060333 24342.0 150.067474 902596.0 165.090942 2252481.0 167.736938 2643.0 201.264343 2708.0 206.474899 2735.0 209.036148 5851.0 226.062653 12743.0 241.061951 21279.0 258.088898 128784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120362 PEPMASS=280.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-2-chloroacetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCl)cc1OC INCHI=InChI=1S/C12H16ClNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15) INCHIAUX=WWBJEBQJHYKQHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120362 SCANS=17927 53.849258 2278.0 54.37093 2321.0 60.530369 2119.0 73.945419 2566.0 82.390617 2750.0 88.180977 2416.0 96.526756 2356.0 110.70491 1999.0 134.635941 1977.0 148.075363 3004.0 165.0905 10295.0 194.116302 3747.0 205.136429 2556.0 236.105682 2764.0 259.07428 3403.0 264.103058 10533.0 268.581909 2817.0 280.070648 720679.0 280.129913 22285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120363 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-7-4-8-11-12(10)13(17)14(18)15(19-11)9-5-2-1-3-6-9/h1-8,16,18H INCHIAUX=QHYWQIVTVQAKQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120363 SCANS=17928 53.03912 21634.0 53.928131 2775.0 55.01828 3356.0 56.092621 2415.0 56.544979 2700.0 59.36665 2648.0 65.038902 27391.0 68.99733 4150.0 75.026337 3509.0 81.03376 12290.0 86.002083 2888.0 89.038658 6656.0 91.054176 59359.0 92.359894 2925.0 93.033089 23066.0 95.049271 7003.0 103.054123 5590.0 105.033363 295505.0 107.01326 3912.0 115.053841 3954.0 119.049042 13744.0 119.0588 2710.0 121.028374 67163.0 128.061951 25027.0 129.069809 6054.0 131.048828 15389.0 136.188217 3923.0 137.023209 820987.0 143.085373 16870.0 149.023163 317233.0 152.061768 56962.0 153.069733 223435.0 155.03334 5018.0 157.064438 5784.0 165.070084 42867.0 167.033752 64556.0 169.065079 5091.0 171.080246 27254.0 173.328781 2988.0 181.064545 237241.0 184.051971 18770.0 197.059265 27548.0 199.075241 120514.0 199.095322 5175.0 209.058929 49606.0 226.062012 45785.0 227.069061 5074.0 237.053787 30193.0 254.014343 4289.0 254.056152 6513.0 255.064697 5527689.0 256.122498 5201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120364 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12 INCHI=InChI=1S/C15H10O4/c16-10-7-4-8-11-12(10)13(17)14(18)15(19-11)9-5-2-1-3-6-9/h1-8,16,18H INCHIAUX=QHYWQIVTVQAKQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120364 SCANS=17929 68.458801 2124.0 83.753731 2548.0 84.530472 2259.0 95.199898 2510.0 116.928307 2680.0 121.029251 5297.0 165.070618 20525.0 169.065063 9297.0 180.058044 5117.0 185.381088 2675.0 195.044815 181318.0 197.060516 151073.0 199.898849 2063.0 208.052841 17856.0 209.060532 5420.0 216.922928 2420.0 224.047134 9768.0 225.055588 24780.0 242.564865 2318.0 253.05043 268944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120365 PEPMASS=315.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-bromophenyl)-4-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Br)cc2)c(=O)oc2ccccc12 INCHI=InChI=1S/C16H11BrO2/c1-10-13-4-2-3-5-14(13)19-16(18)15(10)11-6-8-12(17)9-7-11/h2-9H,1H3 INCHIAUX=DVTCIAWPGXYKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120365 SCANS=17930 84.304764 3170.0 91.054413 6650.0 97.964958 3482.0 102.046593 26672.0 103.054207 36435.0 104.28157 3539.0 107.048897 4951.0 107.967697 3618.0 115.053932 44318.0 121.028412 4696.0 130.04126 60613.0 131.04895 303897.0 131.307419 3154.0 131.489944 3965.0 144.05365 3760.0 165.069626 219779.0 168.964066 24614.0 178.077194 61609.0 179.085175 296113.0 180.093002 227427.0 180.964691 61835.0 181.065506 23858.0 182.94397 13919.0 189.069061 25021.0 190.077103 31625.0 191.085144 612830.0 192.092987 349710.0 192.964478 5735.0 193.064972 12063.0 194.072388 6446.0 207.080093 1360539.0 208.087906 1958531.0 218.072708 4947.0 219.080811 30166.0 219.101486 3914.0 221.057861 13396.0 234.068695 4409.0 235.07489 3028641.0 236.082672 123890.0 255.988037 13916.0 259.010773 26200.0 271.98175 27904.0 313.989746 4082.0 315.00061 4798568.0 326.615479 3362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120366 PEPMASS=336.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-bromophenyl)-4-methylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(Br)cc2)c(=O)oc2ccccc12 INCHI=InChI=1S/C16H11BrO2/c1-10-13-4-2-3-5-14(13)19-16(18)15(10)11-6-8-12(17)9-7-11/h2-9H,1H3 INCHIAUX=DVTCIAWPGXYKMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120366 SCANS=17931 57.437119 2024.0 64.977867 4404.0 80.948212 4137.0 104.274017 2531.0 108.374496 2116.0 283.238831 2547.0 336.983002 39318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120367 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Chrysoeriol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 INCHIAUX=SCZVLDHREVKTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120367 SCANS=17932 63.023548 26025.0 63.538601 2759.0 65.003021 15335.0 69.73468 2653.0 83.013687 19891.0 96.434097 2870.0 104.027382 3534.0 107.013962 53753.0 111.935608 2640.0 118.662453 2791.0 123.008728 4008.0 125.024406 12498.0 132.021698 26479.0 133.029617 13319.0 134.037506 29622.0 136.364471 2717.0 146.038376 3494.0 148.017258 12140.0 149.024521 6663.0 149.99614 15776.0 151.003754 107625.0 156.955658 2908.0 158.036987 3952.0 169.014923 10388.0 173.90625 3270.0 183.045807 18462.0 184.950684 4678.0 187.039963 13483.0 188.048065 5063.0 199.040436 19292.0 200.048264 19630.0 211.040649 25769.0 212.047867 6917.0 214.344376 2993.0 217.014572 3940.0 227.035049 98239.0 228.043167 11595.0 239.035431 17900.0 243.030975 3530.0 255.029907 63616.0 256.037811 1193030.0 267.030243 5220.0 283.02478 28202.0 284.032745 2111518.0 298.044342 13440.0 299.056091 1760045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120368 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chrysoeriol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 INCHIAUX=SCZVLDHREVKTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120368 SCANS=17933 62.370811 3086.0 63.377338 3214.0 68.221252 2997.0 106.040733 3168.0 136.196808 4363.0 143.631287 3531.0 149.060059 20716.0 151.039352 4578.0 153.018036 84661.0 171.028915 4122.0 201.054535 5015.0 202.063492 3235.0 203.035294 3660.0 212.047531 3789.0 229.049347 104905.0 230.056992 6542.0 257.044647 53038.0 258.052032 3693441.0 269.044373 7294.0 284.873749 3542.0 286.046844 4975738.0 287.303314 4693.0 301.070251 5159489.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120369 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chrysoeriol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 INCHIAUX=SCZVLDHREVKTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120369 SCANS=17934 61.20443 2631.0 73.351593 3250.0 82.385239 4069.0 104.270348 3800.0 131.295059 3537.0 134.583969 3886.0 149.060349 12141.0 151.0392 4752.0 153.01828 75755.0 168.194656 3097.0 212.047775 3583.0 213.053436 3813.0 229.04924 89351.0 229.073273 5706.0 230.05687 4097.0 257.04361 45599.0 258.052063 2882814.0 269.043365 13654.0 286.046875 3907999.0 301.070251 4383468.0 317.416229 3660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120370 PEPMASS=599.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Chrysoeriol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O INCHI=InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3 INCHIAUX=SCZVLDHREVKTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120370 SCANS=17935 58.580719 2403.0 73.959747 3132.0 83.402817 2730.0 99.889481 2742.0 104.292084 2897.0 222.591095 3263.0 256.037842 24814.0 263.07196 2713.0 277.089294 3147.0 284.032227 49611.0 299.055969 47589.0 486.091156 2776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120371 PEPMASS=443.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=NCc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-17(14-21(30-2)22(20)31-3)23(27)26-19-12-8-7-11-18(19)24(28)25-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27) INCHIAUX=QWRKJDKSNXUZOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120371 SCANS=17936 62.570751 3065.0 69.048721 2806.0 86.783981 3065.0 91.054573 24132.0 121.420708 2984.0 121.467857 3243.0 150.60524 3304.0 153.445602 3302.0 209.113403 7707.0 238.25769 3439.0 296.197266 2976.0 394.094086 3344.0 425.142426 6477.0 427.129822 4487.0 428.133759 16429.0 440.742218 6271.0 443.156891 8718307.0 445.593567 6915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120372 PEPMASS=421.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=NCc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-17(14-21(30-2)22(20)31-3)23(27)26-19-12-8-7-11-18(19)24(28)25-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27) INCHIAUX=QWRKJDKSNXUZOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120372 SCANS=17937 51.02346 5356.0 52.717911 3445.0 53.03904 53518.0 55.018341 3996.0 55.054749 4528.0 56.557281 2782.0 65.038887 29425.0 66.046707 15846.0 67.05452 15827.0 68.026154 5101.0 68.99752 4411.0 69.033867 4743.0 71.049347 3525.0 73.887207 3428.0 75.04425 5639.0 77.038979 3493.0 79.054489 183203.0 80.948219 5407.0 81.033684 131051.0 81.070091 92587.0 82.400551 3662.0 83.049316 4962.0 85.028587 5454.0 90.033852 57043.0 90.976318 4228.0 91.054314 203479.0 92.02594 5498.0 92.377937 4934.0 93.033546 14751.0 94.041473 25623.0 95.049248 35253.0 96.056976 71357.0 97.029251 4024.0 99.044403 3912.0 104.391693 3355.0 105.044571 3557.0 107.049171 14802.0 108.056923 33283.0 108.080658 59091.0 109.028214 22335.0 109.064697 119509.0 111.080513 41627.0 113.023102 19304.0 113.059769 23548.0 121.028671 26286.0 122.036186 112201.0 123.043633 5976.0 124.051804 191143.0 125.058762 4428.0 128.046829 39074.0 135.04422 5262.0 137.023041 41642.0 139.075165 303502.0 141.018204 50211.0 141.40477 3790.0 143.070084 15295.0 146.023483 966365.0 151.038849 46846.0 152.0466 399676.0 156.041367 94281.0 164.034286 16451.0 167.069946 4272.0 170.057175 5295.0 175.597534 3111.0 179.033569 3930.0 180.041107 6225.0 184.036758 27425.0 185.080627 24272.0 195.064972 2702229.0 216.921799 4012.0 226.950638 3831.0 237.150497 3487.0 268.060791 29588.0 270.075043 6880.0 280.058746 4446.0 284.055054 16315.0 298.070099 4055.0 299.077911 6475.0 314.10144 2034733.0 383.474426 3268.0 384.825806 3587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120373 PEPMASS=419.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=NCc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-17(14-21(30-2)22(20)31-3)23(27)26-19-12-8-7-11-18(19)24(28)25-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27) INCHIAUX=QWRKJDKSNXUZOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120373 SCANS=17938 50.50666 2855.0 65.002777 39193.0 65.039131 23543.0 66.746582 4100.0 67.018448 6301.0 68.997757 5051.0 73.956818 3528.0 79.018333 20394.0 81.029503 2787.0 81.034264 64365.0 82.401993 3402.0 89.072723 3326.0 92.049896 16825.0 92.995407 7774.0 93.034157 16447.0 95.013741 22380.0 95.019142 3738.0 96.008797 3588.0 96.992737 3958.0 97.02906 21660.0 102.034637 5043.0 104.29586 3439.0 106.33316 3307.0 107.014236 4088.0 108.99015 3783.0 109.029419 65771.0 110.000603 27951.0 111.008308 14403.0 112.987503 4471.0 118.02108 4996.0 118.029663 61116.0 118.663437 4075.0 118.991898 29671.0 120.009003 55725.0 120.992943 47795.0 122.000793 6758.0 123.008636 36976.0 123.04467 3662.0 124.016029 17624.0 124.987198 3517.0 125.02417 41397.0 125.995453 24316.0 135.00798 3638.0 135.032654 30788.0 136.003754 6385.0 136.015579 3506.0 136.03978 6378.0 137.024323 271127.0 137.995499 40785.0 138.032104 77767.0 139.003326 24535.0 139.039322 13214.0 140.010712 5904.0 141.01915 3998.0 145.040604 163674.0 151.00322 7531.0 151.040268 6644.0 152.011215 4612.0 153.019211 151468.0 153.042068 3870.0 153.055695 52269.0 153.990433 13036.0 154.991913 11530.0 155.035095 43806.0 161.035339 19563.0 163.695099 3228.0 163.998367 17120.0 165.019547 5111.0 168.043289 24036.0 168.989059 7712.0 169.040253 12862.0 178.051117 4507.0 181.01358 4882.0 183.029068 7438.0 184.039062 6736.0 194.061707 5072.0 196.040009 7488.0 197.04808 4674.0 199.27356 3694.0 207.067917 15101.0 209.19339 7063.0 210.05574 6492.0 211.050903 57453.0 212.034256 56565.0 216.988312 14180.0 220.984039 4049.0 221.072052 19692.0 223.08754 58852.0 224.035355 55811.0 224.072052 6240.0 225.042892 24169.0 225.103073 21335.0 226.050629 28527.0 227.057205 19020.0 228.066849 13614.0 233.071686 49464.0 237.030762 15756.0 238.050598 20880.0 239.044647 54958.0 240.030075 59102.0 240.065369 13517.0 241.037903 171369.0 242.046555 14917.0 242.081467 24645.0 242.985641 3753.0 250.074234 4490.0 251.082413 626230.0 252.059143 7442.0 254.045914 23858.0 254.986099 5646.0 255.053665 155176.0 256.061432 250855.0 264.053345 6146.0 265.025635 6102.0 266.044586 7582.0 266.07251 4328.0 266.986389 31911.0 267.039734 26154.0 268.024536 3710.0 268.059113 13105.0 269.032349 22225.0 270.076721 81825.0 271.087402 26450.0 281.057159 6810.0 282.068573 15294.0 283.086395 15873.0 284.055786 13126.0 284.095001 12545.0 285.106232 3399.0 286.10907 4545.0 295.071075 3932.0 297.102356 3776.0 299.082123 18669.0 300.089813 73707.0 300.124451 7029.0 304.087555 4117.0 304.983337 20167.0 311.083282 46579.0 312.091187 38639.0 313.098816 7642.0 317.092987 17318.0 327.076996 7569.0 327.115417 4533.0 328.08606 27658.0 328.980865 6915.0 332.977844 19128.0 339.077179 33528.0 340.084625 41568.0 341.092163 89430.0 341.135529 4085.0 343.107971 26341.0 345.08847 18310.0 354.982666 11970.0 355.07254 57162.0 356.079895 71102.0 358.097778 12527.0 369.088257 6938.0 370.095062 33907.0 370.97403 15380.0 371.103516 160788.0 373.082977 14481.0 374.088074 31495.0 378.979767 24677.0 385.118958 105094.0 386.120697 3816.0 388.103851 7640.0 389.11438 106969.0 398.972229 26446.0 401.150909 85753.0 403.128876 6235.0 404.137512 108164.0 418.978821 137793.0 419.161163 2903416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120374 PEPMASS=455.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[N-benzylcarbamoyl]phenyl}(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=NCc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C24H24N2O5/c1-29-20-13-17(14-21(30-2)22(20)31-3)23(27)26-19-12-8-7-11-18(19)24(28)25-15-16-9-5-4-6-10-16/h4-14H,15H2,1-3H3,(H,25,28)(H,26,27) INCHIAUX=QWRKJDKSNXUZOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120374 SCANS=17939 68.995331 2391.0 70.382629 2432.0 82.409393 2565.0 99.073708 2285.0 102.736267 2574.0 104.300034 2614.0 111.764503 2194.0 112.985718 9671.0 137.024719 5183.0 153.01918 3328.0 204.989319 3079.0 215.499191 2808.0 251.082703 21484.0 254.987427 4811.0 256.061584 10386.0 270.078339 3916.0 304.983673 10841.0 341.093201 3574.0 356.080505 9711.0 370.975952 5767.0 371.103516 9811.0 389.113007 24742.0 419.16095 172471.0 454.97757 15426.0 755.822632 2992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120375 PEPMASS=341.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-butyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbo nitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C18H20N4O3/c1-3-4-5-12-16-15(10-6-7-13(23)14(8-10)24-2)11(9-19)17(20)25-18(16)22-21-12/h6-8,15,23H,3-5,20H2,1-2H3,(H,21,22) INCHIAUX=DXYBBQYHWQUFRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120375 SCANS=17940 53.002682 5103.0 55.054508 4838.0 57.044861 4815.0 57.07029 69353.0 67.054413 6951.0 68.013603 4819.0 68.049667 4162.0 70.029007 4815.0 79.02887 5321.0 79.054413 32025.0 80.049347 5455.0 81.044724 6847.0 81.070084 50394.0 82.065247 53190.0 82.393791 3675.0 84.080673 13410.0 85.039452 16111.0 91.054123 26764.0 92.049393 5074.0 93.05751 27724.0 95.060158 5329.0 96.080681 73238.0 97.039543 88497.0 99.091438 36492.0 103.053757 14126.0 104.049049 6088.0 105.044533 13387.0 105.069794 25152.0 106.039726 5583.0 106.064957 57807.0 108.08075 37965.0 109.039513 178461.0 109.064331 19755.0 110.03508 12968.0 110.047249 48046.0 110.05999 4450.0 111.055038 149127.0 115.049881 3557.0 116.049538 20548.0 116.061142 7206.0 117.033279 6236.0 118.064308 5271.0 120.055107 16748.0 121.054657 5170.0 121.064659 75558.0 123.043694 67787.0 123.054779 21608.0 123.091492 125048.0 124.051613 57673.0 124.075439 15336.0 126.090683 20783.0 127.535553 3539.0 128.049454 13760.0 130.064774 18210.0 131.048706 21157.0 131.060043 15316.0 132.044144 17002.0 133.051453 21536.0 133.064362 29257.0 133.075104 7381.0 134.035248 6513.0 134.059784 32952.0 135.031311 7281.0 136.050262 23317.0 136.06192 5062.0 137.059494 198125.0 137.069946 8327.0 139.086411 53594.0 141.102264 34645.0 144.044144 82867.0 144.056686 17274.0 145.02832 28127.0 145.052307 5800.0 145.064163 7186.0 145.07576 78804.0 146.059814 37195.0 147.055099 5994.0 147.067017 35560.0 148.07547 24397.0 149.05896 17885.0 149.070908 5656.0 150.054337 47864.0 150.077911 4414.0 151.086319 455996.0 152.070633 24443.0 153.102249 5345.0 156.043762 20733.0 157.960342 3596.0 158.046661 12470.0 158.05986 24532.0 159.031677 4566.0 159.054886 40291.0 159.079391 5161.0 160.076187 6511.0 161.045975 135833.0 161.058212 7525.0 161.070129 23859.0 162.053955 13003.0 162.06662 12440.0 162.079697 10877.0 164.069031 4527.0 165.090759 66741.0 166.097397 25975.0 170.023071 42885.0 170.096588 3965.0 172.038849 4906.0 172.062195 15009.0 173.045624 12920.0 173.053619 4448.0 173.070648 103140.0 174.054092 107609.0 175.061676 45004.0 175.087616 4855.0 176.056717 16057.0 176.070358 40921.0 176.083466 11287.0 177.040771 6244.0 177.054672 51507.0 178.049438 7173.0 185.070633 6533.0 186.041443 77574.0 186.055923 4724.0 187.049881 58175.0 188.032211 3833.0 188.070312 40235.0 188.107117 5196.0 189.04187 6129.0 189.06514 54029.0 189.101776 16569.0 190.047562 6531.0 190.072861 22843.0 190.08725 16207.0 191.081146 27267.0 192.065201 71695.0 192.112808 41807.0 198.090057 6238.0 199.048706 6906.0 200.057297 18426.0 201.042221 14834.0 201.065414 184387.0 202.050125 40766.0 203.045273 26749.0 203.080643 62589.0 204.049408 47373.0 204.065048 137325.0 204.124985 4213.0 214.050735 11056.0 214.08606 5166.0 214.108521 5364.0 215.061172 4025.0 215.078827 31793.0 215.116791 40297.0 216.065659 48062.0 216.10112 25129.0 217.059784 105944.0 217.108047 599401.0 218.067978 106768.0 218.109131 6770.0 219.075912 587881.0 225.077911 14066.0 226.035873 3373.0 226.08551 5540.0 228.101395 28194.0 229.075256 5264.0 230.080399 7615.0 230.11734 12598.0 231.075989 58354.0 231.112625 7823.0 231.150665 6412.0 232.085144 13318.0 232.117538 41344.0 233.091766 92900.0 233.127716 5842.0 234.099213 24288.0 235.084763 4231.0 239.069962 6665.0 240.101562 18596.0 242.115692 19283.0 243.063065 5949.0 243.087769 53519.0 243.112335 167692.0 244.071259 4324.0 245.127289 22905.0 247.143051 21555.0 257.078003 17795.0 258.111877 314182.0 259.107269 78182.0 259.143311 20567.0 260.115021 148826.0 261.121735 13279.0 267.062897 15276.0 270.086731 18314.0 271.130676 16828.0 275.138275 3969053.0 276.145966 77521.0 280.07254 3942.0 282.085327 5221.0 286.116882 8295.0 299.125732 26044.0 301.14209 4901.0 309.134735 12984.0 314.148865 115278.0 324.134125 16010.0 341.159882 2428931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120376 PEPMASS=339.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-butyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbo nitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C18H20N4O3/c1-3-4-5-12-16-15(10-6-7-13(23)14(8-10)24-2)11(9-19)17(20)25-18(16)22-21-12/h6-8,15,23H,3-5,20H2,1-2H3,(H,21,22) INCHIAUX=DXYBBQYHWQUFRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120376 SCANS=17941 65.014122 434296.0 72.901917 2416.0 73.952263 2670.0 89.014267 26460.0 90.035248 3524.0 92.373672 2941.0 95.013634 4224.0 108.021477 4827.0 109.029427 62684.0 111.008713 16195.0 115.030312 3971.0 116.025429 5557.0 117.04567 3453.0 123.008873 5093.0 124.016563 17857.0 129.046112 3380.0 132.020096 5692.0 133.029419 4946.0 134.024841 48348.0 139.003952 3427.0 145.028168 24388.0 145.040726 15466.0 147.032242 3242.0 149.024887 3843.0 149.072693 13225.0 158.024338 5247.0 158.03717 4607.0 159.031784 12672.0 159.045273 47850.0 159.093185 11061.0 164.08287 3306.0 169.040833 3545.0 170.02478 4950.0 171.031006 5116.0 172.039124 66319.0 173.046585 11632.0 183.019394 3197.0 184.026443 5614.0 185.0336 47201.0 185.050323 125162.0 187.040268 3421.0 188.062164 4476.0 188.082886 63497.0 197.035446 16088.0 198.042801 10849.0 199.064651 20033.0 201.067444 27268.0 201.089706 5538.0 202.10051 5774.0 203.107315 4776.0 210.058136 3388.0 211.051208 25198.0 212.779083 3293.0 213.077332 11786.0 215.046555 107130.0 215.094086 432645.0 216.05397 16269.0 217.062454 6611.0 223.039124 15882.0 224.046066 13438.0 225.067917 25459.0 225.105515 2861.0 227.04747 3817.0 229.061935 24073.0 229.09729 3410.0 230.105988 11170.0 237.053726 5025.0 238.038437 15495.0 240.042877 12098.0 240.07843 3815.0 240.103867 14211.0 243.078598 3853.0 252.108871 3987.0 253.09848 9960.0 254.057144 18883.0 254.105789 5013.0 255.064072 4270.0 257.094147 19735.0 258.101227 68300.0 259.109131 352505.0 267.052216 12806.0 267.114532 18516.0 268.072418 12036.0 268.107056 3358.0 273.124969 27897.0 279.101105 5920.0 280.109314 42518.0 281.068359 54847.0 282.075256 27278.0 295.083069 20067.0 296.102325 5973.0 297.113281 16044.0 307.120667 4997.0 314.066864 4216.0 323.071259 5345.0 323.115204 312184.0 324.123138 142941.0 339.146576 1406057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120377 PEPMASS=351.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-bromophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccc(Br)cc2)c(OC)c1 INCHI=InChI=1S/C16H15BrO4/c1-20-12-8-14(19)16(15(9-12)21-2)13(18)7-10-3-5-11(17)6-4-10/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=UYYVLBUXWSTNAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120377 SCANS=17942 65.038849 5873.0 66.046867 37204.0 70.606003 3059.0 72.775299 3533.0 73.96669 3392.0 75.044289 16524.0 79.054512 5428.0 82.411926 3188.0 85.028641 5125.0 89.038803 67109.0 90.046593 175977.0 91.054382 13246.0 92.390953 4681.0 93.033562 3243.0 94.041382 13431.0 95.049004 14768.0 102.046501 3187.0 109.064713 49169.0 111.043427 4625.0 118.041298 513928.0 121.064774 15819.0 122.036186 6436.0 123.04406 5495.0 124.052231 3845.0 125.059647 36344.0 128.061584 6092.0 135.044189 4921.0 136.232208 3728.0 137.059677 48268.0 138.031006 14808.0 149.023315 5707.0 149.05954 20317.0 152.061996 7110.0 153.054611 12601.0 153.069656 13820.0 154.062271 15195.0 155.070297 97229.0 162.079514 3843.0 164.047119 25132.0 165.069672 24833.0 166.025726 17997.0 166.077621 18978.0 167.070389 229599.0 167.0849 13503.0 168.057251 29332.0 168.964691 4928889.0 177.054367 31581.0 179.050049 5315.0 180.056717 3755.0 180.965317 3893.0 181.049438 392892.0 181.064514 21943.0 182.943161 40011.0 183.080017 21571.0 184.03656 18215.0 192.964935 8033.0 194.072479 7343.0 195.06395 12866.0 195.08049 21657.0 196.051956 18864.0 196.087875 7687.0 196.959427 16495.0 197.059616 4713.0 197.095718 4482.0 198.104706 4688.0 209.060425 6078.0 209.095566 4764.0 209.989883 5892.0 210.067703 4897.0 211.053452 5900.0 211.075165 98711.0 212.891266 5824.0 218.980194 17046.0 221.058105 4914.0 225.091202 56863.0 226.098297 34814.0 239.069733 131019.0 246.974442 23407.0 253.086029 41583.0 254.093643 86097.0 257.966797 6623.0 272.990143 21305.0 274.969513 38338.0 275.005554 12176.0 286.970032 82375.0 291.000458 4463.0 301.993317 44239.0 302.964722 897206.0 304.976868 6424.0 305.016968 221569.0 317.98819 641870.0 333.011627 929034.0 351.022247 1776371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120378 PEPMASS=349.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-bromophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccc(Br)cc2)c(OC)c1 INCHI=InChI=1S/C16H15BrO4/c1-20-12-8-14(19)16(15(9-12)21-2)13(18)7-10-3-5-11(17)6-4-10/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=UYYVLBUXWSTNAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120378 SCANS=17943 52.543041 2470.0 52.980461 2266.0 53.484631 2220.0 59.058868 2176.0 60.55051 2044.0 61.26593 2168.0 64.017326 2219.0 65.00296 15363.0 71.002922 2102.0 78.918716 459174.0 95.013977 5786.0 97.029381 5576.0 100.848587 2275.0 108.02169 3012.0 109.029678 12297.0 113.321892 2348.0 121.030212 9078.0 122.038307 3153.0 124.016563 2535.0 137.024536 26785.0 138.032394 106492.0 138.043396 4470.0 153.05603 50319.0 158.012772 3226.0 165.019501 94548.0 165.034454 4233.0 166.575272 2638.0 179.035507 4206.0 179.510239 2720.0 194.945267 34314.0 198.955994 2354.0 215.45816 2480.0 216.989777 5926.0 254.989746 2486.0 290.967438 4046.0 302.964813 2781.0 304.984558 3903.0 328.985901 12107.0 349.009552 365774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120379 PEPMASS=363.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-6-8-16(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)26-11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PLJXLEGHOLUORM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120379 SCANS=17944 51.02338 6889.0 53.039021 49703.0 57.070438 3602.0 77.038948 6895.0 79.054512 252308.0 81.033524 5202.0 92.372169 3256.0 92.378067 4652.0 95.049133 20938.0 103.054169 145950.0 105.06987 4412296.0 110.283188 2835.0 129.969757 2935.0 136.205292 3237.0 150.128845 3884.0 190.053925 6670.0 245.77951 2855.0 255.569962 3351.0 259.063843 3530.0 271.064087 3749.0 363.126831 1134007.0 363.212219 35772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120380 PEPMASS=385.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-6-8-16(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)26-11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PLJXLEGHOLUORM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120380 SCANS=17945 53.818508 1901.0 66.740662 2550.0 90.61869 2381.0 92.377007 3386.0 105.069557 9637.0 118.649384 3378.0 125.015083 4876.0 127.01223 39678.0 130.008224 2463.0 138.774994 2647.0 187.995422 2774.0 197.266037 2573.0 235.77179 2377.0 279.030243 83579.0 280.038452 41277.0 306.193207 2588.0 385.108795 1111646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120381 PEPMASS=361.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=9-(4-methylphenyl)-8-[(3-methylphenyl)methylthio]hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H18N4OS/c1-13-6-8-16(9-7-13)24-18-17(19(25)22-12-21-18)23-20(24)26-11-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PLJXLEGHOLUORM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120381 SCANS=17946 57.975281 106938.0 58.080921 3306.0 60.480049 2799.0 62.120258 2421.0 65.013939 4563.0 65.997993 2707.0 68.995293 25267.0 71.946388 2299.0 79.957123 2827.0 92.388206 2747.0 92.995331 5839.0 99.7453 2568.0 104.293793 2744.0 112.985069 15903.0 118.992432 10792.0 130.992477 6169.0 132.269287 2423.0 146.987091 12333.0 155.061356 69137.0 156.056671 20153.0 197.05925 77631.0 198.066818 18539.0 209.512024 7447.0 225.078232 51215.0 228.023834 35862.0 254.936172 2602.0 254.987228 4963.0 255.034576 291056.0 256.04245 567139.0 266.987305 3650.0 290.988708 3101.0 292.982056 5259.0 320.978516 9080.0 340.984436 10097.0 360.974701 21925.0 361.113129 347169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120382 PEPMASS=377.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-methylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C22H20N2O4/c1-13-5-7-14(8-6-13)16-11-18(24-22(25)17(16)12-23)15-9-19(26-2)21(28-4)20(10-15)27-3/h5-11H,1-4H3,(H,24,25) INCHIAUX=LJHWHJIZCYEPIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120382 SCANS=17947 58.869289 3463.0 59.57629 3595.0 105.005234 3843.0 107.048767 8507.0 111.043213 4416.0 115.053871 6449.0 123.043404 8460.0 129.069092 5374.0 136.216583 3648.0 140.917999 3694.0 142.064362 7355.0 147.066895 24289.0 153.054108 13567.0 154.063919 8877.0 155.072128 15284.0 156.000031 4246.0 156.080902 4246.0 162.233337 3555.0 170.059113 22869.0 174.053604 3980.0 182.084106 29106.0 183.066849 5023.0 184.075195 43261.0 188.069336 15140.0 195.05423 8266.0 197.069901 13850.0 201.211166 3664.0 204.079895 7516.0 208.062027 7770.0 209.070465 91625.0 210.078049 15481.0 211.085312 24917.0 218.094864 15763.0 220.756119 4147.0 221.106537 5294.0 224.093292 25109.0 225.064789 36107.0 227.074203 6147.0 228.079117 14660.0 230.082535 5906.0 231.089813 29599.0 232.074661 6134.0 233.106918 6034.0 234.079575 17072.0 235.085281 18105.0 236.624542 4918.0 237.454514 4073.0 242.095459 8150.0 243.090714 32567.0 244.072113 4597.0 244.110001 6451.0 245.106491 86480.0 246.090973 25965.0 246.114838 4704.0 247.084351 32988.0 248.093582 106512.0 249.101883 152207.0 250.122604 14654.0 255.091705 56087.0 256.075653 24245.0 256.100769 8468.0 257.081421 11098.0 257.107086 58493.0 258.07663 33019.0 258.114319 34266.0 259.085999 66781.0 259.122192 43103.0 260.103546 26629.0 260.132294 6344.0 261.071259 7179.0 261.101501 170204.0 262.109406 31609.0 263.117767 47614.0 267.089996 6842.0 269.073578 5947.0 269.106079 125999.0 270.087891 27968.0 270.115387 15303.0 271.086823 81623.0 271.121521 10814.0 272.09314 50935.0 273.101501 296512.0 274.085052 10461.0 274.110596 79927.0 275.081299 19860.0 275.116455 14737.0 276.088531 206408.0 277.096405 213710.0 280.083832 41725.0 282.077637 14637.0 283.086029 61227.0 284.093719 24153.0 285.101624 354061.0 286.078979 14602.0 286.110107 103824.0 287.081482 135392.0 287.11673 1369513.0 288.097168 12959.0 288.125366 223347.0 289.096527 84866.0 290.104034 116418.0 291.1138 50198.0 296.090393 4806.0 297.100861 70317.0 298.077759 6134.0 298.110138 68056.0 299.080566 99082.0 299.117096 56500.0 300.088898 70913.0 300.124939 5731.0 301.096313 399094.0 302.074249 7843.0 302.105804 21682.0 304.082977 33209.0 311.08078 16814.0 312.090179 4911.0 313.096008 110457.0 314.103851 163850.0 315.075592 67538.0 315.111694 902506.0 316.119659 312881.0 317.090912 61334.0 317.128265 32236.0 318.05661 8182.0 318.099152 261911.0 319.10675 590273.0 320.090759 5937.0 325.095551 14805.0 326.103882 48434.0 327.072723 6233.0 327.112274 25914.0 328.083008 31984.0 328.117615 28082.0 329.091156 253294.0 330.100189 39323.0 331.106781 707567.0 332.076843 6643.0 332.117401 7435.0 333.08432 79754.0 333.122498 331409.0 334.094208 23573.0 341.092621 4920.0 343.10672 694069.0 344.075348 7790.0 344.115082 126601.0 345.08548 219470.0 345.124542 59122.0 346.092529 25264.0 346.132812 18162.0 347.101654 1286178.0 348.109222 38249.0 359.102539 32988.0 361.117157 530360.0 362.124939 46871.0 377.14856 6879857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120383 PEPMASS=375.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-methylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C22H20N2O4/c1-13-5-7-14(8-6-13)16-11-18(24-22(25)17(16)12-23)15-9-19(26-2)21(28-4)20(10-15)27-3/h5-11H,1-4H3,(H,24,25) INCHIAUX=LJHWHJIZCYEPIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120383 SCANS=17948 54.240101 2458.0 65.024117 2735.0 65.998268 3529.0 66.752708 3040.0 68.995392 11819.0 92.995743 17223.0 102.957001 12262.0 103.614113 2743.0 109.029053 2969.0 120.262222 2675.0 136.225052 3071.0 142.992569 14932.0 154.992813 6654.0 161.265152 2525.0 180.988907 8611.0 192.989365 4106.0 204.989883 3705.0 207.057114 10574.0 208.983536 5873.0 220.984451 3387.0 233.072769 11736.0 242.987579 10502.0 246.079834 42292.0 249.102661 3579.0 257.071869 18009.0 259.087585 24931.0 261.066193 12583.0 261.099548 3285.0 262.074432 5787.0 273.06897 5938.0 273.102173 5117.0 274.074951 275048.0 275.082794 23524.0 277.062347 3612.0 285.069458 2978.0 285.103302 11128.0 286.074615 27966.0 286.110077 10597.0 287.083527 45665.0 288.090729 26417.0 289.097778 12369.0 290.070251 40271.0 299.082642 15425.0 301.062775 3402.0 301.098572 11436.0 302.069824 364328.0 304.98465 3585.0 306.064575 114709.0 308.978394 15068.0 313.061859 3040.0 313.099609 13686.0 314.070648 21434.0 315.0784 19076.0 316.085236 44892.0 317.09314 86551.0 327.077454 124732.0 330.064545 142242.0 330.980621 9855.0 331.110413 18792.0 341.09314 6180.0 344.080627 4512.0 345.088135 292159.0 354.980011 33162.0 359.103333 39628.0 360.111267 77283.0 374.988831 35765.0 375.135223 765101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120384 PEPMASS=399.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-methylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C22H20N2O4/c1-13-5-7-14(8-6-13)16-11-18(24-22(25)17(16)12-23)15-9-19(26-2)21(28-4)20(10-15)27-3/h5-11H,1-4H3,(H,24,25) INCHIAUX=LJHWHJIZCYEPIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120384 SCANS=17949 60.5429 2848.0 83.34127 2780.0 86.079781 2827.0 92.388542 3807.0 93.946823 2813.0 104.049561 4388.0 106.008987 2680.0 124.254868 2719.0 128.488922 2560.0 157.983459 3235.0 172.074554 11312.0 185.418701 3240.0 212.240555 2631.0 227.343857 3310.0 322.173279 3008.0 384.105103 5577.0 399.130859 3462689.0 417.143433 16470.0 440.157776 60366.0 555.829224 3581.0 794.596619 3134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120385 PEPMASS=751.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-methylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccc(C)cc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C22H20N2O4/c1-13-5-7-14(8-6-13)16-11-18(24-22(25)17(16)12-23)15-9-19(26-2)21(28-4)20(10-15)27-3/h5-11H,1-4H3,(H,24,25) INCHIAUX=LJHWHJIZCYEPIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120385 SCANS=17950 53.560322 2841.0 56.236469 3134.0 59.278801 3032.0 66.743698 3512.0 67.012466 3851.0 69.685333 2785.0 82.398666 4582.0 85.472847 2616.0 92.378677 3414.0 107.08345 2983.0 116.265312 2860.0 124.483704 2826.0 129.783035 3814.0 157.97197 4062.0 191.20755 3629.0 208.095795 9843.0 246.0811 4417.0 257.072693 4535.0 273.069031 5819.0 274.074829 72364.0 275.083618 5132.0 287.08429 12492.0 290.068329 8012.0 302.069427 105248.0 303.249725 5336.0 306.064362 25283.0 315.077087 5359.0 316.084595 6986.0 317.093262 29652.0 327.07843 34048.0 330.065033 44131.0 331.108582 16797.0 345.088074 175540.0 359.104401 19543.0 360.110931 12480.0 375.135345 424756.0 544.83075 3575.0 582.493591 3509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120386 PEPMASS=398.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1F INCHI=InChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CUESTXISHWZOQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120386 SCANS=17951 59.96418 2548.0 65.998131 2160829.0 67.077637 2684.0 84.008904 14678.0 92.143463 3219.0 99.925797 4064.0 100.92347 2869.0 112.040268 1584246.0 117.034378 167727.0 118.689201 3759.0 136.246674 3504.0 150.915726 2941.0 161.024078 685127.0 165.546432 2990.0 191.139023 3036.0 212.276184 3754.0 254.057022 3365.0 258.978088 3133.0 352.041809 18577.0 371.274292 2933.0 378.077301 11535.0 398.082336 5262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120387 PEPMASS=400.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1F INCHI=InChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CUESTXISHWZOQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120387 SCANS=17952 51.023159 4971.0 53.038979 35691.0 56.813229 3278.0 58.001541 2900.0 65.038849 23308.0 68.009277 4904.0 68.013283 96341.0 68.997253 48620.0 77.03862 4184.0 81.033073 3842.0 86.023621 253486.0 89.038391 12426.0 91.054039 18406.0 92.382782 3674.0 93.033127 21025.0 95.042557 5681.0 95.048943 118474.0 105.793907 3317.0 111.042976 11236.0 114.054573 130515.0 114.937233 3159.0 117.032806 5883.0 120.007988 5600.0 121.028053 494516.0 128.048935 6887.0 139.035416 56772.0 140.048767 40348.0 141.014267 37753.0 141.024811 4911.0 146.039673 39512.0 147.095963 3416.0 152.048508 4887.0 156.043549 6128.0 157.644104 3698.0 163.038437 551307.0 164.029709 4497.0 164.049713 13154.0 165.014297 4400.0 166.045822 198298.0 167.029785 150691.0 168.04364 28119.0 170.051987 6909.0 171.05986 281051.0 182.040817 16724.0 183.059616 21748.0 184.038513 14725.0 191.035156 51628.0 191.065903 281236.0 192.024597 37568.0 194.051834 5003.0 195.05928 4862.0 199.054794 13809.0 203.066223 5535.0 207.027618 24601.0 208.03952 4195.0 209.023651 46541.0 210.035629 3939.0 211.019638 4196.0 211.055069 5210.0 212.033493 80722.0 214.048141 51631.0 219.060852 362920.0 227.065628 4754.0 239.048813 48808.0 240.028198 528609.0 258.03894 55015.0 259.02771 4434.0 259.054657 32603.0 267.044128 2201701.0 269.038818 6585.0 281.053528 7751.0 286.069885 489993.0 287.050262 1692099.0 328.074127 4373.0 330.854462 3428.0 334.0495 36678.0 354.055756 885232.0 400.097504 255318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120388 PEPMASS=422.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1F INCHI=InChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CUESTXISHWZOQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120388 SCANS=17953 82.398918 2486.0 99.85791 2497.0 136.036621 136434.0 136.211273 2331.0 177.062927 3168.0 193.899109 2665.0 253.905151 2514.0 267.044281 46742.0 307.036682 21117.0 309.03299 13637.0 320.406494 2779.0 344.061676 2753.0 378.150879 2684.0 382.073059 3235.0 422.079712 792744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120389 PEPMASS=797.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1F INCHI=InChI=1S/C21H15F2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CUESTXISHWZOQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120389 SCANS=17954 65.99807 398929.0 70.877792 2963.0 74.107841 3485.0 80.736252 3178.0 92.386307 4036.0 104.290741 3920.0 112.040123 263596.0 117.034218 27725.0 118.665993 4775.0 125.127182 3459.0 136.218445 3861.0 161.02388 184432.0 208.030289 23367.0 352.040894 7689.0 398.083099 26429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120390 PEPMASS=394.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid, hydrate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27) INCHIAUX=GZLRNTMXOXBIRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120390 SCANS=17955 63.023361 4184.0 65.038933 143304.0 73.950043 4354.0 77.039032 7677.0 79.054657 8671.0 80.049629 4743.0 89.038528 53538.0 90.046829 5280.0 91.054329 5693687.0 92.378723 5666.0 94.065178 77623.0 95.048851 6346.0 103.053917 15905.0 104.034218 6206.0 105.033386 137731.0 106.065063 49148.0 107.049309 6657.0 107.073151 5270.0 107.671516 4662.0 113.039963 4344.0 115.053749 4813.0 117.033241 28230.0 118.041451 27079.0 118.065163 15510.0 119.04924 18933.0 120.080711 9105.0 121.028519 6072.0 121.051567 8440.0 122.059921 296102.0 123.04409 6852.0 131.048721 6518.0 132.04454 5716.0 132.081009 7422.0 133.028702 5567.0 134.059631 17051.0 135.043991 26739.0 135.068161 8759.0 136.076141 22738.0 136.211349 5358.0 141.069916 8815.0 145.027893 7726.0 146.035904 56258.0 146.059677 47473.0 147.043777 59375.0 148.075394 35197.0 150.054825 446848.0 152.06073 8999.0 153.069855 30035.0 157.971695 4349.0 162.055298 6032.0 163.062653 28986.0 164.046661 6193.0 164.070343 124068.0 165.069626 78164.0 166.077423 200211.0 167.085831 25333.0 177.069504 6673.0 178.077454 258666.0 179.085556 41292.0 181.064697 19587.0 181.100906 374601.0 183.080093 5584.0 194.095963 6247.0 195.0811 17896.0 197.059036 29495.0 199.074921 25592.0 205.064285 74235.0 206.072418 109792.0 206.094482 6750.0 207.873856 21066.0 211.075104 5817.0 212.106186 8064.0 213.091339 5125.0 222.090958 341438.0 223.075241 124624.0 223.09935 36153.0 224.082932 86082.0 224.107513 24093.0 227.071106 4560.0 240.101028 55028.0 241.109131 60824.0 256.071808 4654.0 282.830109 4591.0 320.627289 4386.0 332.163849 4297050.0 369.975647 4495.0 373.190247 40032.0 376.152588 76116.0 398.188965 4261.0 418.856689 3859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120391 PEPMASS=392.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid, hydrate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27) INCHIAUX=GZLRNTMXOXBIRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120391 SCANS=17956 50.398338 3060.0 64.403923 3027.0 67.680397 2831.0 72.00882 2024482.0 74.024483 2342342.0 79.887199 3234.0 92.050484 33339.0 95.013657 6713.0 106.029991 28357.0 108.021698 28366.0 109.030083 5250.0 118.683228 4442.0 120.04528 31768.0 121.029701 18940.0 123.045174 6126.0 132.021606 5007.0 136.016678 816577.0 137.024292 3619.0 147.032639 12643.0 147.506088 3038.0 148.040558 689882.0 149.023224 3683.0 149.049179 5144.0 153.020065 4645.0 166.050705 51484.0 178.216995 3372.0 183.081436 26858.0 193.014465 13090.0 193.20726 3500.0 197.061172 16355.0 198.069 14746.0 210.913223 3312.0 210.934387 4518.0 211.076431 69495.0 212.085144 5410.0 223.076202 6894.0 225.056519 17977.0 226.063354 131232.0 227.071487 642421.0 239.095078 106601.0 239.121979 4682.0 240.103668 20427.0 256.098236 21841.0 301.101654 4245.0 317.118713 54868.0 392.150726 1954775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120392 PEPMASS=376.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid, hydrate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27) INCHIAUX=GZLRNTMXOXBIRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120392 SCANS=17957 53.890228 2598.0 65.039047 107166.0 73.955429 3268.0 79.054688 4378.0 82.401291 3065.0 89.038857 15638.0 91.054398 3372682.0 92.057793 3995.0 92.380219 4652.0 94.065178 45570.0 95.049507 2960.0 102.809036 2968.0 103.053848 5654.0 104.049477 4342.0 105.03363 24204.0 106.065193 15494.0 107.049454 3130.0 115.053627 5590.0 117.033234 4926.0 118.040619 3143.0 118.06472 4243.0 119.049141 3828.0 122.059967 97889.0 132.044571 22276.0 132.080475 6781.0 134.060059 5989.0 135.043793 11733.0 135.068512 3211.0 141.069855 16035.0 146.036194 6252.0 146.059814 7104.0 147.043747 11871.0 150.054977 138589.0 150.06842 5502.0 153.069916 17595.0 158.817688 3230.0 162.055176 4392.0 164.07016 23152.0 165.069702 74036.0 165.994064 2888.0 166.077621 154496.0 167.086182 6152.0 170.09642 3870.0 178.077347 45097.0 179.085617 31536.0 181.10112 229713.0 184.005615 3026.0 195.080994 4519.0 196.112762 3239.0 197.060059 4419.0 205.064026 11288.0 206.073181 10465.0 211.076248 3896.0 212.106598 7401.0 222.090698 50554.0 223.075409 24539.0 223.097534 6889.0 224.083237 14936.0 224.106659 3709.0 239.093658 4520.0 240.101425 21396.0 241.109192 52345.0 278.05127 3223.0 301.122864 6483.0 304.169525 11880.0 330.150635 25703.0 332.164062 1088016.0 373.191895 4657.0 376.154175 157724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120393 PEPMASS=785.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-3-[3,4-bis(phenylmethoxy)phenyl]-3-hydroxypropanoic acid, hydrate CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 INCHI=InChI=1S/C23H23NO5/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17/h1-13,21-22,25H,14-15,24H2,(H,26,27) INCHIAUX=GZLRNTMXOXBIRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120393 SCANS=17958 55.71582 2831.0 67.582657 3202.0 69.541527 3644.0 72.008881 90808.0 72.013123 4745.0 73.962646 3089.0 74.024559 153127.0 77.221809 3109.0 118.669739 3828.0 127.239777 2864.0 136.016785 71386.0 136.232819 3640.0 137.785278 3248.0 148.040421 62103.0 166.050812 3841.0 171.082474 3507.0 227.070816 31253.0 227.135818 3494.0 228.019638 3427.0 283.351501 3379.0 326.96286 3113.0 330.000763 3674.0 335.387817 4242.0 354.298035 3734.0 366.114746 3131.0 392.150513 484965.0 416.60965 3679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120394 PEPMASS=243.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120394 SCANS=17959 63.37294 88248.0 69.146599 80444.0 75.069366 80436.0 78.958832 87456464.0 82.338043 69745.0 91.995613 82528.0 96.969643 2184849.0 104.280609 106877.0 118.647858 99135.0 136.203201 94089.0 150.980148 187109.0 174.955231 92914.0 193.44075 84995.0 216.878845 73627.0 225.053772 604309.0 243.063965 15032725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120395 PEPMASS=267.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120395 SCANS=17960 50.57753 7368.0 53.87009 7514.0 60.72324 9152.0 66.006706 8082.0 66.395409 7748.0 73.029083 135049.0 77.830017 10284.0 92.36026 8044.0 95.57238 9783.0 101.05986 20570.0 104.268913 8922.0 115.587387 8508.0 120.966423 287543.0 123.041908 1253715.0 141.051987 19628.0 148.998001 65774.0 156.667877 9620.0 174.976959 140494.0 221.018539 1229110.0 267.059753 95304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120396 PEPMASS=487.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120396 SCANS=17961 51.239681 5838.0 51.639271 6171.0 78.958817 3359469.0 90.371338 6341.0 92.369537 5408.0 96.969482 98463.0 101.744499 5911.0 115.463013 6970.0 150.979706 8871.0 168.78656 7004.0 174.191208 6385.0 181.83255 5653.0 225.052902 7709.0 236.369629 7765.0 243.063629 1853737.0 449.135834 7175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120397 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=theobromine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120397 SCANS=17962 55.749352 137270.0 56.482639 135892.0 60.52953 126834.0 63.5187 125194.0 67.029778 5654297.0 67.780533 140537.0 69.045517 3329232.0 82.385727 165996.0 83.060997 851129.0 94.040451 598552.0 96.056213 2386637.0 108.056091 7878966.0 110.071678 6569484.0 110.078484 164963.0 118.640442 151691.0 122.058983 3280420.0 135.054993 291859.0 135.066696 6821988.0 137.069672 149469.0 137.08226 8567920.0 138.066315 9347415.0 149.277313 148311.0 163.061462 5800374.0 166.048508 150550.0 181.072098 79047440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120398 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=theobromine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120398 SCANS=17963 56.049969 23065.0 67.029442 479097.0 69.045067 307148.0 70.257027 3569.0 70.942169 6643.0 79.029312 11407.0 81.044731 4833.0 82.400574 3059.0 83.060516 89463.0 84.959793 2921.0 93.044449 5161.0 94.040077 53428.0 95.023987 4893.0 96.055611 219096.0 97.039482 4798.0 108.055527 704820.0 109.039436 22842.0 110.071213 528388.0 111.05555 6290.0 111.968079 4033.0 113.034477 18386.0 120.055519 16956.0 122.058594 299515.0 123.042587 17951.0 135.066406 627958.0 137.082092 806605.0 138.066071 709266.0 148.03775 13148.0 151.26564 3062.0 156.077011 5783.0 163.061249 488056.0 166.048538 6590.0 174.98465 4615.0 175.984299 12953.0 181.071808 6868325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120399 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=theobromine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) INCHIAUX=YAPQBXQYLJRXSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120399 SCANS=17964 52.494652 2706.0 56.965191 29096.0 58.107201 2663.0 61.011028 13864.0 67.029457 45707.0 67.236137 2537.0 69.045067 34399.0 70.942047 5133.0 71.952057 34481.0 72.937103 4010.0 73.945702 3158.0 74.492554 2500.0 79.021423 23841.0 81.01725 5412.0 83.060463 5367.0 84.959862 2353069.0 89.940323 3347.0 90.948082 3981.0 94.039703 3924.0 96.055527 34878.0 102.914459 5155.0 102.970123 299785.0 105.56147 2840.0 108.055511 83333.0 109.975067 3653.0 110.071213 78543.0 111.968513 3066.0 116.971191 2736.0 118.63662 3376.0 120.980721 62706.0 122.058418 30930.0 122.940628 15788.0 125.985847 12432.0 134.978546 38684.0 135.06636 101342.0 137.082092 151861.0 138.066086 158075.0 138.992004 4535.0 147.949432 4145.0 152.951859 28398.0 152.988892 35087.0 157.010468 3978.0 158.014587 3918.0 162.973526 179893.0 163.061234 71451.0 165.961334 3015.0 170.961685 17896.0 175.984436 5493.0 180.984039 484755.0 181.071838 1324472.0 198.994446 47197.0 203.999924 13794.0 241.309006 2818.0 295.905182 2940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120400 PEPMASS=388.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-3-5-11(18)6-4-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VSHXMIBZVBYIMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120400 SCANS=17965 55.624111 3297.0 59.049641 5169.0 69.033852 943571.0 86.999634 5494.0 111.000008 6296.0 118.666656 3541.0 126.307953 4448.0 128.062286 5668.0 137.014786 15861.0 138.010391 5697188.0 138.433167 3323.0 138.994415 123895.0 139.005844 5673.0 156.020859 76184.0 171.06691 6226.0 179.036667 53819.0 180.057251 5406.0 183.033234 490795.0 206.036469 7697485.0 208.264847 18870.0 247.063065 55733.0 266.093628 15555.0 303.194214 6174.0 388.062012 761478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120401 PEPMASS=410.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-3-5-11(18)6-4-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VSHXMIBZVBYIMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120401 SCANS=17966 55.41629 2858.0 69.033897 96272.0 87.967987 2435.0 115.116096 2712.0 138.010468 592743.0 156.021545 6674.0 179.036392 3421.0 204.007492 91816.0 205.01532 277644.0 206.03656 367982.0 211.009674 5547.0 246.043182 3201.0 253.018875 3263.0 410.044434 2506472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120402 PEPMASS=386.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-3-5-11(18)6-4-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VSHXMIBZVBYIMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120402 SCANS=17967 57.971889 4802.0 57.97509 80514.0 65.519127 2562.0 65.997887 5519.0 79.029938 6374.0 106.040916 3427.0 112.985947 4049.0 122.035797 4869.0 122.989113 4181.0 134.023727 4606.0 135.031494 5137.0 136.248291 2782.0 136.493195 2904.0 138.012909 49070.0 141.454498 2784.0 147.030945 61908.0 149.046799 71985.0 151.99263 11149.0 164.987946 4345.0 165.995331 3571.0 179.003235 484754.0 180.011063 2640141.0 181.018814 476694.0 212.306473 3192.0 343.041138 5201.0 386.048187 166128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120403 PEPMASS=307.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2)c(OC)c1 INCHI=InChI=1S/C16H15ClO4/c1-20-12-8-14(19)16(15(9-12)21-2)13(18)7-10-3-5-11(17)6-4-10/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=DYISXICBFOMHBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120403 SCANS=17968 50.015701 2813.0 73.941299 3155.0 75.044319 5988.0 88.548843 3237.0 89.038437 21274.0 90.976822 13633.0 91.055328 3082.0 98.999878 4759.0 109.064796 5928.0 118.634071 2940.0 125.01516 1568118.0 136.185577 3194.0 137.059769 14980.0 138.994797 11591.0 149.059143 5251.0 153.010376 16458.0 155.070221 42963.0 164.047104 11748.0 165.069809 4639.0 166.041794 2766.0 166.07756 4535.0 167.069992 67879.0 175.030319 2918.0 177.054886 6369.0 181.049072 119353.0 181.065857 5807.0 183.081772 4184.0 184.035919 4797.0 194.072479 3544.0 211.0755 15887.0 225.091446 4867.0 226.098343 4575.0 229.041107 6264.0 231.021973 10190.0 231.055023 3808.0 239.069992 26622.0 243.020142 21718.0 253.085175 4009.0 254.092163 25681.0 258.044495 11392.0 259.015137 256340.0 261.067169 54322.0 274.038391 237922.0 289.062012 267529.0 307.072479 551577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120404 PEPMASS=289.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2)c(OC)c1 INCHI=InChI=1S/C16H15ClO4/c1-20-12-8-14(19)16(15(9-12)21-2)13(18)7-10-3-5-11(17)6-4-10/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=DYISXICBFOMHBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120404 SCANS=17969 55.155048 2509.0 56.663891 2358.0 75.04425 5226.0 83.361809 2852.0 89.03849 23091.0 90.9767 93894.0 90.982811 4826.0 98.999451 15032.0 104.278839 2884.0 107.049026 4091.0 121.064087 11846.0 125.01516 2345823.0 137.014481 5401.0 138.994293 5218.0 143.211792 2836.0 149.014664 6352.0 149.059555 14040.0 153.055344 4846.0 162.927902 2533.0 164.046158 14078.0 165.069733 11589.0 166.042435 3936.0 166.07753 16364.0 175.030731 5724.0 177.054474 27145.0 181.064819 4261.0 191.025803 5830.0 194.0737 3228.0 195.080215 6689.0 196.087784 10596.0 203.024567 5882.0 211.074646 24917.0 214.018097 4093.0 217.042053 2800.0 220.934067 61898.0 224.083771 3443.0 225.089218 18895.0 226.099136 19765.0 229.041107 16239.0 231.020599 18398.0 231.057297 5962.0 239.069641 42757.0 243.019821 38075.0 252.939865 3313.0 253.085999 11988.0 254.093216 67029.0 257.035034 3443.0 258.043304 30396.0 259.015167 379757.0 261.067261 250421.0 274.038422 378926.0 289.062042 712317.0 289.155212 12774.0 289.214386 6034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120405 PEPMASS=305.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2)c(OC)c1 INCHI=InChI=1S/C16H15ClO4/c1-20-12-8-14(19)16(15(9-12)21-2)13(18)7-10-3-5-11(17)6-4-10/h3-6,8-9,19H,7H2,1-2H3 INCHIAUX=DYISXICBFOMHBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120405 SCANS=17970 65.002777 3978.0 65.585587 2728.0 79.018646 2321.0 83.291649 2096.0 88.753777 2109.0 92.385536 2477.0 93.221588 2705.0 95.013641 4556.0 97.02916 4874.0 101.008133 2456.0 104.294609 2344.0 107.824883 2227.0 109.029556 5475.0 111.045174 3131.0 118.663742 2398.0 121.029266 5187.0 125.016319 10523.0 135.230225 2376.0 137.024673 17886.0 138.032196 72649.0 146.961197 12855.0 149.996292 3100.0 150.995163 22662.0 153.05571 39692.0 165.019348 80985.0 174.955917 9700.0 179.035019 4697.0 247.01683 17935.0 271.023682 2961.0 275.011566 35245.0 290.037109 2940.0 304.984253 34590.0 305.058228 266857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120406 PEPMASS=236.619 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=puromycin CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(O)=NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120406 SCANS=17971 55.018379 7315.0 55.691738 3597.0 55.93478 111847.0 56.049889 66605.0 56.411411 3833.0 58.029369 6124.0 58.065609 6796.0 60.044842 36320.0 62.024059 18363.0 65.03894 5979.0 66.046593 5120.0 66.744232 3862.0 68.04982 23393.0 69.033798 231545.0 70.029037 22953.0 71.013069 105852.0 71.060699 49275.0 72.044601 38946.0 73.052467 8397.0 77.039093 4514.0 77.831177 3847.0 78.046806 7523.0 79.054443 178557.0 80.049698 4081.0 81.033043 7306.0 82.028877 51121.0 84.044571 74367.0 85.028481 38394.0 86.023743 36994.0 86.060387 27027.0 87.393303 4454.0 90.046471 4836.0 90.05484 23795.0 91.054253 419886.0 92.057083 6455.0 92.121811 4097.0 92.377457 4422.0 93.069946 106850.0 94.040123 47113.0 95.049339 25860.0 96.044693 29069.0 97.028358 93211.0 98.023758 67682.0 99.044022 4387.0 100.039398 6837.0 102.055023 5176.0 103.054123 212463.0 103.061836 7053.0 104.056877 5370.0 104.289131 5330.0 105.069794 446610.0 106.065407 6425.0 106.073174 21872.0 107.049088 26307.0 107.072769 16493.0 107.085426 8081.0 108.056847 114661.0 109.064682 45147.0 110.023827 6611.0 112.039421 13906.0 114.054893 26427.0 115.038513 18209.0 115.054413 7048.0 117.057121 67174.0 118.04142 101825.0 118.064987 1241272.0 119.049088 13420.0 119.073624 177502.0 120.041901 15810.0 120.044151 13588.0 120.056847 630065.0 121.051422 55367.0 121.064697 1361960.0 122.059097 7797.0 122.067543 50838.0 123.066032 31113.0 123.080254 194285.0 123.09037 6895.0 131.049698 5598.0 132.06543 15751.0 133.064651 495113.0 134.059387 50970.0 134.071106 30105.0 135.043533 17228.0 135.067871 289161.0 135.080276 1225119.0 136.074585 90455.0 136.084351 30846.0 137.058884 32528.0 137.079132 4186.0 140.034668 17614.0 144.055878 5212.0 145.064682 20751.0 146.072708 7753.0 147.068039 11315.0 147.080688 29926.0 148.061264 6580.0 148.075195 20379.0 149.058365 7226.0 149.069565 74327.0 149.083572 19446.0 150.091202 3504113.0 151.075912 12649.0 151.094528 151392.0 152.032791 20355.0 152.070038 5062.0 154.079193 15164.0 158.043762 29864.0 159.080124 18864.0 160.051041 7454.0 160.075745 20398.0 161.059433 575869.0 162.063385 32195.0 162.077194 85104.0 162.091339 53359.0 164.092911 11473155.0 165.096802 394617.0 174.091019 16609.0 175.074951 66793.0 175.091324 6573.0 176.07019 34159.0 176.091751 6998.0 176.107468 6035.0 177.077835 25371.0 178.085648 36340.0 178.107224 8287.0 181.05954 15789.0 183.912003 55694.0 185.927383 17563.0 186.935867 9538.0 189.086563 8349.0 190.086563 5380.0 190.107697 8113.0 192.087067 17257.0 192.103012 15163.0 198.090729 4380.0 201.922424 58728.0 202.085999 21673.0 203.938187 38556.0 205.085251 36799.0 206.102844 62497.0 207.099915 1135278.0 207.601456 114616.0 213.922302 147769.0 214.107544 278377.0 214.609436 22733.0 219.099869 95090.0 219.933319 25041.0 228.105057 1507000.0 228.6064 206174.0 231.932632 24964.0 232.096024 7934.0 234.111191 5400.0 236.6185 50627.0 236.937637 17684.0 250.106979 34127.0 262.129303 7947.0 292.117279 29849.0 295.150513 773106.0 296.153503 61679.0 321.129608 408525.0 322.131348 36356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120407 PEPMASS=472.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=puromycin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(O)=NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120407 SCANS=17972 56.049919 28407.0 58.065449 13798.0 60.0448 26325.0 63.31068 3181.0 66.533577 3433.0 66.733948 3672.0 66.743301 3747.0 68.049812 5670.0 69.033836 216456.0 70.028923 20079.0 70.893562 3390.0 71.013077 18578.0 71.060608 15647.0 72.044678 78401.0 82.029213 6190.0 84.044579 90700.0 85.028397 8486.0 86.060349 25027.0 88.039284 19408.0 90.054863 3579.0 91.054207 64214.0 93.070168 24704.0 94.039917 5565.0 96.044472 70546.0 97.028389 248140.0 100.039253 25475.0 102.055023 4641.0 103.054176 15735.0 104.288498 4332.0 105.069763 27493.0 108.057053 22003.0 111.056068 4967.0 112.039284 4026.0 114.054718 41108.0 115.039108 5049.0 117.057404 4551.0 118.064987 624839.0 119.072968 44328.0 121.064682 547601.0 123.080231 65248.0 124.039337 56710.0 125.070717 3264.0 132.06575 24030.0 133.064575 32753.0 135.067917 98392.0 135.079987 14409.0 137.060028 3874.0 142.049789 66398.0 147.028214 3256.0 148.075821 3610.0 149.06955 20997.0 149.08313 5964.0 150.091248 2667799.0 160.060303 213000.0 160.074615 12685.0 161.059494 48863.0 162.077896 8318.0 164.092957 2185306.0 174.091415 5059.0 178.086044 15474.0 181.060471 4386.0 184.414291 3658.0 186.091293 4869.0 188.078735 7331.0 192.102081 15711.0 193.595001 3388.0 195.598099 3215.0 200.070908 3817.0 202.085144 27022.0 214.084213 3879.0 232.095901 6836.0 264.12323 4905.0 266.983429 3860.0 281.148621 16072.0 291.133606 28802.0 292.117218 34331.0 309.143738 2070734.0 454.221039 24151.0 472.229431 590950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120408 PEPMASS=470.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=puromycin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(O)=NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120408 SCANS=17973 62.416241 2720.0 66.549118 3198.0 82.399803 2657.0 84.265419 3012.0 90.725372 2842.0 119.058777 3237.0 128.896439 3092.0 129.288025 2519.0 146.046844 13561.0 147.054703 147636.0 161.538208 3545.0 161.935287 3562.0 162.078232 2935951.0 307.129517 11269.0 393.608063 3265.0 470.215729 53497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120409 PEPMASS=506.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=puromycin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(N)C(O)=NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1 INCHI=InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1 INCHIAUX=RXWNCPJZOCPEPQ-NVWDDTSBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120409 SCANS=17974 53.890511 2715.0 62.18726 2327.0 79.599243 2883.0 147.055115 34358.0 157.539764 2931.0 162.078476 973584.0 207.935349 16288.0 307.844482 2708.0 379.639069 2718.0 460.381744 2909.0 470.21521 198320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120410 PEPMASS=288.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Methylbenzoic acid (octahydro-1H-quinolizine-1-yl)methyl ester CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1C(=O)OCC1CCCN2CCCCC12 INCHI=InChI=1S/C18H25NO2/c1-14-7-2-3-9-16(14)18(20)21-13-15-8-6-12-19-11-5-4-10-17(15)19/h2-3,7,9,15,17H,4-6,8,10-13H2,1H3 INCHIAUX=BKGMTYVUVOSNDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120410 SCANS=17975 51.6292 2853.0 53.038921 3278.0 55.054611 13792.0 56.04998 62012.0 56.23365 3023.0 58.065609 58978.0 60.574772 3212.0 65.038979 44316.0 67.054642 135117.0 67.058746 4373.0 69.070198 30863.0 70.065514 100687.0 73.950058 3606.0 78.046638 3407.0 79.054497 74442.0 81.070107 71421.0 82.065376 26579.0 83.073021 4550.0 83.085716 5057.0 84.081017 203184.0 91.054359 375736.0 93.069962 123207.0 93.07663 5606.0 95.085648 5533.0 96.080849 104920.0 97.088882 11700.0 98.096527 297146.0 104.281517 4033.0 106.041397 76266.0 107.049088 4470.0 107.085533 78148.0 109.064888 56096.0 109.088547 4716.0 109.101212 45271.0 110.096481 86333.0 110.279617 3265.0 119.049179 3746442.0 122.096413 13990.0 124.051964 41973.0 124.112007 163362.0 135.116898 18894.0 136.112228 5467.0 137.1203 27811.0 150.128006 22871.0 152.143326 3384448.0 164.665329 3360.0 168.138748 19299.0 286.931 3752.0 288.195404 5245209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120411 PEPMASS=327.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(C=CC(O)=NCc2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C17H14N2O5/c20-17(8-4-12-1-5-14(6-2-12)19(21)22)18-10-13-3-7-15-16(9-13)24-11-23-15/h1-9H,10-11H2,(H,18,20)/b8-4+ INCHIAUX=ZTWUFEUCLJMZBC-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120411 SCANS=17976 50.015572 63136.0 51.023239 171778.0 53.039059 116528.0 65.03875 61355.0 66.046707 22904.0 67.054428 39984.0 68.755867 15669.0 77.038712 546199.0 79.054466 2663799.0 81.033592 102187.0 84.080948 17204.0 87.507942 16872.0 90.046333 111668.0 92.025703 76501.0 95.049202 358900.0 98.983948 36857.0 102.046158 148729.0 105.033401 1211164.0 105.045219 61735.0 107.049057 104573.0 118.041237 430377.0 120.044456 21239.0 130.041275 1477803.0 135.0439 69238376.0 146.035995 266020.0 147.043365 23745.0 148.038895 91229.0 157.039856 23597.0 159.032516 138152.0 162.031174 196649.0 176.034012 5781957.0 205.060989 220584.0 327.09613 133468.0 327.138 49695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120412 PEPMASS=371.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamid e CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(C=CC(O)=NCc2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C17H14N2O5/c20-17(8-4-12-1-5-14(6-2-12)19(21)22)18-10-13-3-7-15-16(9-13)24-11-23-15/h1-9H,10-11H2,(H,18,20)/b8-4+ INCHIAUX=ZTWUFEUCLJMZBC-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120412 SCANS=17977 58.346809 2333.0 59.53141 2448.0 61.74157 2206.0 61.788189 2357.0 70.11174 2449.0 79.577293 2179.0 89.339081 2189.0 92.414688 3108.0 117.034332 30768.0 118.029648 3064.0 118.705269 2181.0 121.029739 13060.0 123.02887 2810.0 133.029877 4394.0 136.040436 9782.0 136.260834 2990.0 146.025131 3749.0 148.040329 88486.0 149.04744 2798.0 166.924072 4188.0 175.025146 2361.0 176.035187 32932.0 178.920776 2691.0 216.990234 10040.0 223.07605 3679.0 253.07634 2452.0 264.067017 3086.0 266.98703 11928.0 267.721832 2581.0 282.077362 25886.0 286.993378 4753.0 325.082977 338888.0 350.985565 2355.0 370.984039 2776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120413 PEPMASS=325.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-3-(4-nitrophenyl)prop-2-enamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(C=CC(O)=NCc2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C17H14N2O5/c20-17(8-4-12-1-5-14(6-2-12)19(21)22)18-10-13-3-7-15-16(9-13)24-11-23-15/h1-9H,10-11H2,(H,18,20)/b8-4+ INCHIAUX=ZTWUFEUCLJMZBC-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120413 SCANS=17978 57.992741 6019.0 58.02948 4936.0 61.62252 2783.0 62.585579 3268.0 65.00267 4489.0 66.152542 2981.0 68.995117 14252.0 90.03437 14700.0 91.018753 25014.0 92.995323 18131.0 93.034248 41739.0 95.013733 4645.0 108.021469 7206.0 109.029167 16453.0 116.013817 64101.0 117.034309 621420.0 118.029633 104393.0 118.993027 3466.0 119.049751 4016.0 120.045021 43468.0 121.029167 217582.0 122.024406 52606.0 123.044823 15307.0 130.042191 4520.0 131.037308 3553.0 131.049255 3954.0 133.016495 114774.0 133.029083 74940.0 134.024277 105665.0 134.036789 32845.0 136.039948 180082.0 136.051819 5869.0 142.992737 3764.0 144.044754 3304.0 145.029602 21560.0 146.02446 170177.0 147.032166 29075.0 147.043686 4001.0 148.040054 1046185.0 149.024261 6228.0 149.047638 65190.0 150.055573 5984.0 154.992691 3426.0 159.032288 14615.0 160.040466 13114.0 161.011841 4903.0 161.035614 7140.0 164.03418 6237.0 171.217407 2968.0 172.040405 5308.0 173.048019 11718.0 174.018951 16326.0 174.05571 20629.0 175.026871 67561.0 176.034927 529826.0 183.011826 30726.0 188.035049 18623.0 189.030014 14069.0 190.014313 18204.0 190.037582 11966.0 192.02977 48150.0 195.078171 3211.0 202.050537 80825.0 208.024902 69466.0 209.059738 4103.0 209.702209 12924.0 221.061584 3579.0 223.076096 78658.0 240.066147 5933.0 252.066177 15038.0 253.074158 63186.0 254.081299 11576.0 254.985886 14814.0 264.065735 21395.0 265.073486 6446.0 280.057007 18890.0 282.076935 479575.0 295.075623 14059.0 297.088074 21831.0 304.982422 112547.0 324.993958 49638.0 325.082794 1370965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120414 PEPMASS=759.429 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nonactin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1 INCHI=InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- INCHIAUX=RMIXHJPMNBXMBU-QIIXEHPYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120414 SCANS=17979 59.511181 3431.0 73.963409 3003.0 155.746582 3641.0 180.950607 2999.0 207.098923 435910.0 209.328812 3314.0 213.198715 3132.0 213.944244 7159.0 347.220184 13337.0 391.208282 178275.0 575.321655 7022.0 714.074158 4581.0 759.427917 863750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120415 PEPMASS=737.447 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nonactin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1 INCHI=InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- INCHIAUX=RMIXHJPMNBXMBU-QIIXEHPYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120415 SCANS=17980 53.002731 5550.0 53.036282 3323.0 53.039101 18826.0 55.018589 4479.0 55.05468 79462.0 57.033958 19884.0 62.503639 3684.0 67.054611 234258.0 69.033836 323407.0 69.066307 4935.0 69.070251 104695.0 69.224533 4024.0 71.049507 78941.0 75.04438 30041.0 79.054321 37480.0 81.070137 48889.0 83.049377 86387.0 83.085732 230796.0 91.054283 59965.0 92.389717 4021.0 93.069969 871542.0 95.048973 5699.0 95.085747 8950.0 97.064774 92086.0 99.08033 8021.0 105.06958 8917.0 107.08551 18858.0 109.064423 8539.0 111.080383 688735.0 116.699692 3818.0 121.064484 24739.0 121.101082 268252.0 121.723457 3857.0 123.080093 22114.0 125.049881 7272.0 125.059639 183903.0 131.085297 9238.0 139.11145 44074.0 143.070236 199682.0 149.095856 73407.0 165.090179 5204.0 167.106476 512722.0 183.100967 21681.0 185.11702 1010004.0 190.550705 3720.0 203.127228 52968.0 211.020065 6788.0 283.161224 3743.0 327.17868 27251.0 351.215485 88226.0 369.22641 325391.0 387.235352 17900.0 493.280304 4021.0 535.319092 6567.0 553.333862 7202.0 706.648621 3848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120416 PEPMASS=292.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,6-trimethoxy-7-nitro-3-hydroisobenzofuran-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c([N+](=O)[O-])c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C11H11NO7/c1-16-8-5-4-19-11(13)6(5)7(12(14)15)9(17-2)10(8)18-3/h4H2,1-3H3 INCHIAUX=JMAOAQFSDJMMJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120416 SCANS=17981 53.26329 2389.0 73.957733 2477.0 92.385933 3247.0 140.592728 2235.0 145.140778 2069.0 292.042297 570664.0 310.054474 4193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120417 PEPMASS=270.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,6-trimethoxy-7-nitro-3-hydroisobenzofuran-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c2c(c([N+](=O)[O-])c(OC)c1OC)C(=O)OC2 INCHI=InChI=1S/C11H11NO7/c1-16-8-5-4-19-11(13)6(5)7(12(14)15)9(17-2)10(8)18-3/h4H2,1-3H3 INCHIAUX=JMAOAQFSDJMMJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120417 SCANS=17982 50.015591 3764.0 51.023418 5549.0 52.018661 3314.0 52.03133 3104.0 53.00264 5209.0 53.039101 32621.0 55.01828 15067.0 55.669109 2882.0 56.04987 5015.0 57.03397 2743.0 58.041729 3192.0 63.023449 3821.0 64.018379 3585.0 65.026321 17322.0 65.039047 45318.0 66.034126 14721.0 66.046677 7049.0 67.018333 26140.0 67.041908 11186.0 67.054688 21885.0 68.01355 3380.0 68.026039 6649.0 68.049789 6338.0 68.997414 11760.0 69.034027 25351.0 70.028831 4904.0 71.013 4130.0 72.044746 3496.0 75.093224 3100.0 77.038818 3571.0 77.997627 6906.0 78.034103 25658.0 78.046707 23253.0 79.017998 5888.0 79.041946 13285.0 79.054459 75946.0 80.013443 11090.0 80.049744 51313.0 80.062149 15745.0 81.021271 4096.0 81.033928 20267.0 81.069923 5439.0 81.076408 2636.0 82.028976 35835.0 82.041473 10756.0 82.065407 4205.0 83.012939 24262.0 83.049316 31462.0 84.95961 3680.0 85.028236 3999.0 89.038513 11757.0 90.046432 15702.0 91.041344 4401.0 91.054367 78825.0 92.013077 4498.0 92.049507 11305.0 93.020988 23124.0 93.03334 18380.0 93.057159 4095.0 93.069946 14716.0 94.028831 37553.0 94.041412 3994.0 94.065193 18827.0 95.012917 5181.0 95.036537 6240.0 95.049316 53507.0 96.044617 32936.0 97.028313 6880.0 98.024139 3447.0 98.060127 4528.0 99.043716 14879.0 103.053978 20649.0 104.049744 3214.0 104.06208 6719.0 105.020721 3656.0 105.033302 27479.0 105.069801 51965.0 106.028458 17140.0 106.041237 20322.0 107.012177 2922.0 107.036346 15186.0 107.049156 79757.0 107.082474 2839.0 108.020729 3305.0 108.04451 44195.0 108.056824 11770.0 109.016121 5925.0 109.028053 20510.0 109.064728 20429.0 110.023361 29933.0 110.060097 52231.0 111.007637 3216.0 111.030884 3218.0 111.043961 18738.0 112.038986 14120.0 113.023468 3905.0 113.059738 4700.0 118.041031 4521.0 119.048843 22911.0 120.007874 4306.0 120.044373 14908.0 120.056778 5425.0 121.028343 41620.0 121.064774 37286.0 122.023582 26413.0 122.035858 2755.0 122.059792 13499.0 123.031349 22476.0 123.043907 74788.0 123.067467 6398.0 124.039337 79874.0 125.023331 14022.0 125.047203 6249.0 125.059341 13607.0 126.018013 4840.0 126.05471 4929.0 127.039017 2996.0 130.461227 3033.0 131.048615 23118.0 131.89209 2901.0 133.028259 18230.0 133.064835 18302.0 134.02356 20692.0 134.035522 10692.0 135.031433 13725.0 135.043884 72089.0 135.055435 3599.0 136.002914 6996.0 136.014435 3423.0 136.039459 74810.0 136.051498 11424.0 137.010941 138869.0 137.023163 16090.0 137.047089 11947.0 137.059769 25344.0 138.018326 17637.0 138.029388 7174.0 138.054932 109377.0 139.026093 16327.0 139.037811 7637.0 139.074875 5308.0 140.034119 19834.0 141.054398 6129.0 143.033707 3921.0 145.028458 4080.0 147.031357 4872.0 147.043793 20129.0 148.040314 7555.0 148.051819 24309.0 149.011078 4827.0 149.023285 58221.0 149.059555 31244.0 150.018509 12649.0 150.055161 16379.0 151.026276 13600.0 151.03891 64790.0 151.075409 3969.0 152.034058 104154.0 152.046921 28381.0 153.018631 6681.0 153.041763 33608.0 153.054337 5519.0 154.013641 34882.0 154.04982 26146.0 155.020966 3261.0 159.044098 12542.0 161.023605 2938.0 161.059326 3129.0 162.018555 35527.0 163.025711 5131.0 163.038971 59282.0 164.034042 148155.0 164.048782 7387.0 165.01828 4964.0 165.041931 6983.0 165.054489 35223.0 166.012939 5888.0 166.026733 6104.0 166.049576 95815.0 166.062637 11864.0 167.021774 6961.0 167.033875 31779.0 167.057129 4818.0 167.070969 5570.0 168.028702 14195.0 168.042099 4516.0 168.065811 12408.0 169.049225 4885.0 171.065125 3547.0 175.038712 12520.0 177.017609 5028.0 177.055206 26445.0 178.024002 3254.0 178.050247 15353.0 179.033676 160035.0 179.057022 43434.0 179.071564 6512.0 180.028763 183204.0 181.035889 20746.0 181.051392 45041.0 182.024506 4851.0 182.044464 75433.0 190.012756 20176.0 191.033813 15658.0 192.028412 4981.0 193.013748 4937.0 193.049393 18635.0 194.043991 66125.0 195.029327 9671.0 195.065964 43427.0 196.039062 5694.0 196.059387 51015.0 197.044693 18856.0 205.04982 5949.0 206.044434 18324.0 207.028717 32223.0 208.020767 30506.0 209.029678 13342.0 209.046692 13911.0 210.037216 3951.0 222.039642 5128.0 223.061935 28062.0 224.053604 19842.0 226.070526 6953.0 236.055222 18748.0 237.02684 5142.0 240.047867 3759.0 253.057724 97319.0 267.557617 3596.0 270.060486 2223148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120418 PEPMASS=299.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methoxy-5-methylphenyl)-N'-benzylethane-1,2-diamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1NC(=O)C(=O)NCc1ccccc1 INCHI=InChI=1S/C17H18N2O3/c1-12-8-9-15(22-2)14(10-12)19-17(21)16(20)18-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21) INCHIAUX=MTMZJSMNELDDRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120418 SCANS=17983 51.204609 2648.0 57.504601 2334.0 65.038963 64521.0 91.054359 2829188.0 106.064957 5758.0 121.064507 3065.0 123.067757 31716.0 125.814621 2957.0 132.081253 3533.0 137.083282 2500.0 138.091003 23266.0 145.813766 2638.0 148.075638 22303.0 150.0914 3950.0 162.054855 15031.0 176.070328 17932.0 204.241074 2985.0 207.075836 33543.0 213.113312 2569.0 221.091721 10944.0 228.138138 2543.0 230.790817 3171.0 236.105179 3904.0 238.121399 18171.0 254.116409 19221.0 281.129883 5053.0 299.10907 17457.0 299.141144 51335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120419 PEPMASS=321.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methoxy-5-methylphenyl)-N'-benzylethane-1,2-diamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1NC(=O)C(=O)NCc1ccccc1 INCHI=InChI=1S/C17H18N2O3/c1-12-8-9-15(22-2)14(10-12)19-17(21)16(20)18-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21) INCHIAUX=MTMZJSMNELDDRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120419 SCANS=17984 50.838131 2157.0 60.531872 2198.0 65.03904 3045.0 80.98481 2688.0 91.054359 125749.0 92.05793 2652.0 104.757011 2017.0 123.157669 2215.0 127.515633 2091.0 139.485336 2135.0 157.959869 2533.0 231.757217 2358.0 321.120514 278848.0 321.160309 10017.0 346.090759 9677.0 350.391632 2105.0 361.114594 5617.0 362.147461 4703.0 501.139404 2978.0 531.18219 16966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120420 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-ethoxy-4-hydroxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)ccc1O INCHI=InChI=1S/C19H16O6/c1-3-24-16-8-11(4-6-14(16)20)9-17-18(21)13-10-12(19(22)23-2)5-7-15(13)25-17/h4-10,20H,3H2,1-2H3/b17-9- INCHIAUX=SFHGIKBNUCLDBR-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120420 SCANS=17985 52.06741 2880.0 53.039051 7793.0 55.01844 7497.0 56.23888 3455.0 65.038986 11872.0 67.054604 20645.0 77.039162 4141.0 79.017883 4627.0 79.054817 27925.0 81.033653 17972.0 81.070213 3205.0 89.038757 42271.0 91.054337 42406.0 93.033684 6080.0 95.049316 50006.0 103.054123 33291.0 105.03347 76276.0 105.069633 6960.0 106.041412 13902.0 107.049088 61139.0 108.020607 3172.0 109.028343 15717.0 115.054108 21176.0 116.061867 7143.0 117.033478 13200.0 117.069809 13838.0 118.630814 3335.0 119.012619 58380.0 119.049461 4240.0 119.085579 3946.0 121.028343 49399.0 121.064468 6441.0 123.044022 193205.0 123.054199 6531.0 128.062057 15483.0 129.069519 12990.0 131.049286 15650.0 132.057602 4341.0 132.097809 3114.0 133.028351 14001.0 134.036255 87533.0 135.044006 88680.0 136.015656 83678.0 137.023239 30798.0 141.07019 26560.0 142.07753 29374.0 144.056717 13700.0 145.028015 3737.0 145.064667 12448.0 147.043961 7982.0 149.023315 4326.0 151.038925 106406.0 152.061951 81224.0 153.069748 26825.0 155.049042 18406.0 157.101471 4090.0 157.94368 5644.0 159.044479 4980.0 159.100983 4462.0 161.023285 100774.0 161.059067 6726.0 163.038712 14490.0 165.018265 184730.0 165.054855 8873.0 165.069748 60964.0 166.077698 25838.0 167.085373 70960.0 168.057571 30384.0 169.050171 6035.0 169.064667 49827.0 170.072739 21026.0 171.043549 4241.0 173.059128 13263.0 175.818359 3289.0 176.059357 3695.0 177.069962 5648.0 178.077423 37481.0 179.033829 1083673.0 179.047913 38838.0 179.08522 19672.0 180.056915 55536.0 181.064636 59934.0 182.07222 6719.0 183.043442 14969.0 183.080719 6055.0 184.052109 19482.0 189.054581 42466.0 191.033569 14627.0 192.056854 43369.0 193.06398 7470.0 194.072403 4164.0 195.080246 84271.0 196.051849 19282.0 197.043884 9876.0 197.060013 146812.0 198.067657 42001.0 199.037796 4021.0 199.074768 11591.0 201.054199 23572.0 203.070038 86595.0 205.048035 7706.0 207.0439 36271.0 207.078964 6047.0 208.051727 77168.0 209.059982 25702.0 210.0672 7097.0 211.0392 13348.0 211.07489 29720.0 212.046906 32446.0 213.054153 6198.0 213.090393 20984.0 215.070068 3678.0 217.049622 14012.0 219.027161 4507.0 219.064774 73941.0 219.08754 4701.0 221.059631 6846.0 223.074844 49158.0 224.04599 17878.0 225.05455 103754.0 226.062546 77563.0 229.049805 6703.0 229.085648 23444.0 231.028534 7242.0 231.065338 4471.0 232.072449 33709.0 235.037598 62700.0 235.060593 21723.0 236.046143 66259.0 237.053848 42984.0 239.070114 267634.0 240.042099 24435.0 241.049637 4540.0 242.056747 42484.0 243.064896 88618.0 249.037949 7205.0 251.069412 17214.0 252.041061 14234.0 253.049362 140637.0 254.056519 12568.0 255.064941 57037.0 256.039062 4243.0 256.072449 12682.0 257.080505 228710.0 263.033722 28462.0 263.067169 6369.0 265.049042 7320.0 266.05722 47423.0 267.064911 1042820.0 268.036102 60934.0 270.050079 12998.0 280.035919 4230.0 281.044373 123876.0 281.07901 7105.0 282.088409 5730.0 283.059662 21365.0 284.030975 57889.0 284.066895 42273.0 284.601044 3783.0 285.041931 8035.0 285.075775 35714.0 286.045746 15660.0 295.059875 616490.0 296.063049 4177.0 298.048279 4287.0 311.054474 342706.0 312.061829 65551.0 313.070251 548478.0 341.101624 3606258.0 360.01004 3221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120421 PEPMASS=339.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-ethoxy-4-hydroxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxylat e CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)ccc1O INCHI=InChI=1S/C19H16O6/c1-3-24-16-8-11(4-6-14(16)20)9-17-18(21)13-10-12(19(22)23-2)5-7-15(13)25-17/h4-10,20H,3H2,1-2H3/b17-9- INCHIAUX=SFHGIKBNUCLDBR-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120421 SCANS=17986 68.995377 2785.0 69.034233 9756.0 70.385239 2229.0 73.404358 2245.0 73.955231 2967.0 82.397797 2802.0 82.402901 2529.0 92.995567 11411.0 93.034416 3072.0 95.014038 19735.0 97.029404 3144.0 104.026917 18546.0 104.290283 3651.0 116.995796 3251.0 123.008942 26498.0 132.02182 266874.0 133.029617 78676.0 136.016968 4019.0 139.003632 5072.0 151.003342 3016.0 151.040268 69054.0 154.992508 4411.0 155.050629 4322.0 159.009384 11573.0 166.0271 3815.0 167.050308 21718.0 171.045349 15220.0 173.060974 3631.0 175.039612 5062.0 176.129242 2564.0 182.037079 10461.0 183.012238 4659.0 183.045288 44442.0 185.024155 3223.0 195.044891 21154.0 197.061111 17419.0 198.031815 4039.0 199.040909 24640.0 203.035095 4164.0 204.989899 3539.0 210.032394 4780.0 211.04039 40988.0 213.055573 3248.0 223.039993 48927.0 225.055908 18130.0 226.026642 6109.0 227.035355 15371.0 232.984222 3563.0 237.056458 5790.0 239.034332 4232.0 241.050598 13551.0 251.035858 3453.0 253.050568 35085.0 254.05864 4528.0 254.98674 5718.0 255.067978 3551.0 265.050476 4232.0 266.058716 14520.0 267.030548 23712.0 267.061188 2700.0 269.045624 3486.0 278.98642 4570.0 281.046021 9258.0 282.053528 297886.0 293.045837 83202.0 293.082916 3701.0 298.975128 4270.0 310.048462 366039.0 311.056122 44522.0 318.436371 2607.0 318.981049 9437.0 338.990112 15294.0 339.087494 684781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120422 PEPMASS=367.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DESMOSTEROL CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=AVSXSVCZWQODGV-DPAQBDIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120422 SCANS=17987 52.110359 140331.0 53.002861 148209.0 53.03923 276015.0 53.13237 141099.0 55.05492 2757974.0 57.070572 2220592.0 65.039177 175272.0 67.054916 5818239.0 68.748177 163136.0 69.06649 221684.0 69.070549 5848084.0 71.086212 1924316.0 76.389832 138129.0 79.054863 3893474.0 80.535759 158479.0 81.07048 11842585.0 83.086021 3356059.0 85.101593 686906.0 91.054764 4384161.0 92.381569 169048.0 93.070351 5773096.0 95.085991 9599125.0 97.10154 1279519.0 104.291893 158169.0 105.070282 6909566.0 106.767929 126473.0 107.07798 224320.0 107.085861 5515880.0 109.092957 253241.0 109.101486 6471853.0 111.117012 884374.0 117.07016 1475448.0 119.085747 4656458.0 121.092377 181604.0 121.101463 3597316.0 123.11721 2259141.0 125.13266 141377.0 129.069855 699936.0 131.085571 3432171.0 133.101227 6369238.0 135.116791 3721626.0 137.13269 1150009.0 142.077286 161573.0 143.085541 1151505.0 144.092712 197169.0 145.10112 4614413.0 147.116821 8143050.0 149.132736 1825072.0 149.164383 168373.0 151.148972 548456.0 157.101059 2031026.0 157.985352 174195.0 159.116821 5729805.0 161.132309 4416459.0 163.147995 1113959.0 164.062256 142841.0 165.164169 179995.0 171.117126 904379.0 173.132584 3152926.0 175.148132 1593146.0 177.163666 296404.0 185.132446 1395948.0 187.148163 1704963.0 189.164627 1033743.0 191.179459 218456.0 193.196411 153581.0 199.148331 1329095.0 200.155792 164411.0 201.163559 1038751.0 203.178757 1417520.0 205.195068 206267.0 209.030243 248553.0 209.050125 309728.0 213.142212 193879.0 213.163818 2316320.0 215.178879 1602930.0 217.19487 530606.0 219.210388 275497.0 227.179291 687136.0 229.194687 810889.0 231.209656 329150.0 233.226242 1096942.0 233.249207 142568.0 241.195023 989554.0 243.210678 826853.0 245.225327 198988.0 247.241302 203549.0 255.211212 1414446.0 257.225616 1435905.0 259.241699 282455.0 271.241821 605937.0 283.241669 223116.0 285.257721 840593.0 311.271454 221790.0 367.335541 28673960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120423 PEPMASS=385.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DESMOSTEROL CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 INCHIAUX=AVSXSVCZWQODGV-DPAQBDIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120423 SCANS=17988 53.039391 58778.0 55.055 553431.0 57.070591 709879.0 63.541679 64233.0 67.054916 1217709.0 68.877403 51134.0 69.070503 1607622.0 71.086281 603571.0 72.733513 59729.0 79.055038 542713.0 81.070534 2012825.0 83.086037 916068.0 85.101631 279658.0 91.054642 981716.0 93.070343 1071095.0 95.079536 93165.0 95.086029 1992747.0 97.065514 69387.0 97.101807 416341.0 104.291443 75640.0 105.070312 1508321.0 106.768333 61688.0 107.0858 1117564.0 109.065018 104325.0 109.101532 1511248.0 111.11692 230648.0 117.070267 607179.0 119.085739 1117582.0 121.101372 866722.0 123.117264 431215.0 125.132439 71896.0 129.069962 70400.0 131.0858 1090570.0 133.101181 1809903.0 135.116623 559486.0 137.132767 93630.0 143.08551 335898.0 145.101227 1727559.0 145.113464 111391.0 147.116898 1039880.0 149.132446 434062.0 151.111588 509901.0 157.101028 504080.0 159.116898 2278143.0 161.132584 632085.0 163.111679 289199.0 163.148209 254498.0 165.126251 91602.0 165.163605 90165.0 171.117004 456682.0 173.132675 644559.0 175.147873 300063.0 177.128113 197400.0 179.179321 88927.0 185.132217 392751.0 187.147934 902933.0 189.163574 124746.0 191.180008 110927.0 193.195145 87039.0 199.147842 427390.0 201.164368 429268.0 203.17926 126815.0 205.158707 225381.0 205.196014 66052.0 213.163528 583894.0 215.179596 302891.0 217.193756 71991.0 219.210159 121822.0 227.179749 270826.0 231.17392 225887.0 233.225739 359442.0 241.194672 330039.0 247.243134 77377.0 255.211548 219614.0 257.226685 233603.0 259.205383 94646.0 259.240601 61415.0 271.242371 90707.0 283.242157 96248.0 285.257172 103614.0 311.27243 223210.0 325.289032 113983.0 367.335419 5398346.0 385.288635 144564.0 385.345795 4108981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120424 PEPMASS=440.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2,3-dimethoxy-9-phenyl(7-hydropyrrolo[2,1-a]isoquinolin-10-yl))-1,2-dimetho xybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC INCHI=InChI=1S/C28H25NO4/c1-30-23-11-10-20(15-24(23)31-2)27-22(18-8-6-5-7-9-18)17-29-13-12-19-14-25(32-3)26(33-4)16-21(19)28(27)29/h5-17H,1-4H3 INCHIAUX=IWZUSEMDGJYEJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120424 SCANS=17989 52.643452 3574.0 62.98415 4378.0 66.760872 3669.0 71.890793 3951.0 73.94957 3833.0 88.143661 3728.0 91.054466 8792.0 91.396759 4198.0 103.054237 15494.0 105.03392 8607.0 113.407242 3887.0 138.071411 16419.0 139.074707 6943.0 142.895538 3586.0 146.060272 9522.0 158.059326 5156.0 174.054749 38179.0 175.649811 3730.0 188.033905 4744.0 188.069443 8365.0 190.086563 32525.0 202.085419 14453.0 203.095444 6203.0 204.06543 18359.0 206.082214 4452.0 207.07991 8943.0 208.088165 4477.0 230.097412 6688.0 233.081848 5981.0 234.091263 5704.0 235.07547 5877.0 241.088181 5415.0 246.091019 8189.0 248.069229 4402.0 249.07756 6230.0 250.086624 16517.0 256.111725 16625.0 257.083618 18153.0 258.090668 69400.0 259.099304 36102.0 260.105957 68778.0 261.078674 6471.0 262.086182 7379.0 263.093597 5322.0 270.091614 6533.0 271.097443 7458.0 272.074188 4958.0 272.106628 21981.0 273.078339 8291.0 273.114655 8381.0 274.086151 43829.0 276.099915 7498.0 277.073486 7493.0 277.109863 16633.0 278.08139 32530.0 278.115295 10777.0 279.089325 15977.0 284.10141 4506.0 286.085907 35808.0 287.09259 42310.0 288.101044 72256.0 289.1091 16100.0 290.082123 8618.0 290.117157 37618.0 291.091583 3707.0 292.109039 7365.0 293.104218 33905.0 294.112488 41954.0 296.105164 6470.0 302.080536 5844.0 302.117432 22513.0 303.088562 12907.0 303.125092 50368.0 304.060028 5576.0 304.097382 40009.0 304.134277 8452.0 305.113159 19827.0 306.077179 14809.0 306.118958 5664.0 307.017059 4209.0 307.086395 6427.0 308.102783 16575.0 309.113403 17028.0 310.122192 22351.0 316.099548 6535.0 317.110657 5888.0 318.075043 22853.0 318.116974 21248.0 319.090637 6186.0 320.101898 49321.0 321.110565 78922.0 322.107239 169044.0 323.127594 71335.0 324.098541 7730.0 324.137268 23629.0 331.097321 19629.0 332.092255 48997.0 333.110016 50565.0 334.121277 106520.0 335.095428 4535.0 335.129028 59880.0 336.099945 23608.0 336.138947 50834.0 337.100281 29445.0 337.145813 5966.0 338.116058 78112.0 339.12265 37839.0 340.133972 6339.0 345.116089 6057.0 346.116608 8377.0 347.127808 27481.0 348.103333 34087.0 348.138641 56309.0 349.10614 112550.0 349.147003 17325.0 350.115387 198829.0 351.122711 179565.0 352.092163 10433.0 352.132568 200010.0 353.136566 83396.0 354.148254 60222.0 360.100586 17010.0 361.107727 38640.0 362.117126 156846.0 363.123688 106677.0 364.132874 192041.0 365.140472 193491.0 366.1091 85581.0 366.148285 411458.0 367.113037 86622.0 367.157776 24768.0 368.166626 7526.0 374.1185 7406.0 375.121735 17884.0 376.09082 17339.0 376.133057 25663.0 377.096466 79483.0 377.142639 27638.0 378.102692 87904.0 378.150787 53500.0 379.115906 134046.0 380.126648 678752.0 381.132477 274146.0 382.059204 5704.0 382.143066 330767.0 390.108276 30669.0 391.116577 28609.0 392.127197 117726.0 393.134674 307051.0 394.145416 566371.0 395.105835 23311.0 395.156921 121475.0 396.158966 846718.0 397.164032 37684.0 406.144196 84702.0 407.154114 29708.0 408.11972 580505.0 409.118591 189634.0 409.174377 60440.0 410.136963 380488.0 410.199921 7216.0 411.145844 37008.0 422.138824 47195.0 423.144897 9136.0 424.153351 3565983.0 425.159424 94244.0 439.175812 6092.0 440.184387 7237920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120425 PEPMASS=439.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2,3-dimethoxy-9-phenyl(7-hydropyrrolo[2,1-a]isoquinolin-10-yl))-1,2-dimetho xybenzene CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2c(-c3ccccc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC INCHI=InChI=1S/C28H25NO4/c1-30-23-11-10-20(15-24(23)31-2)27-22(18-8-6-5-7-9-18)17-29-13-12-19-14-25(32-3)26(33-4)16-21(19)28(27)29/h5-17H,1-4H3 INCHIAUX=IWZUSEMDGJYEJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120425 SCANS=17990 90.144379 3637.0 91.05407 4981.0 92.378593 4050.0 124.055496 20230.0 124.949898 3865.0 138.071198 83472.0 146.059219 7608.0 163.53688 3531.0 174.055496 5047.0 193.085831 18153.0 207.080032 5050.0 208.252502 9060.0 249.076996 5895.0 257.082031 14169.0 258.090851 31617.0 259.098969 19075.0 260.105408 28865.0 263.092285 4381.0 264.468231 4036.0 270.090698 4385.0 273.114441 4085.0 274.085144 6436.0 276.102081 3637.0 278.079895 5092.0 286.08606 7419.0 287.093079 16228.0 288.099457 33038.0 290.080597 6049.0 292.109985 4703.0 294.12677 4169.0 296.106567 5488.0 303.124146 23235.0 303.186951 4192.0 304.093323 35316.0 306.089996 5182.0 306.127533 7232.0 307.09787 7388.0 308.105377 15135.0 310.122833 16096.0 316.105316 4292.0 317.119629 7872.0 318.088104 5645.0 318.126221 4758.0 319.098328 4595.0 320.06369 6765.0 320.106079 179536.0 321.11441 44989.0 322.122528 53198.0 323.130432 25694.0 324.100586 5560.0 331.099823 7022.0 332.105743 39915.0 333.114319 57630.0 334.083221 10566.0 334.12262 75002.0 335.091125 14850.0 335.128937 35567.0 336.098694 46895.0 336.139648 40625.0 337.108795 22162.0 338.116302 65124.0 344.103363 7386.0 346.080688 11696.0 346.122223 21043.0 347.087616 5972.0 347.130585 19951.0 348.10083 258887.0 349.108582 125319.0 350.11673 317429.0 351.125397 63593.0 352.13269 234958.0 353.140564 7201.0 359.092773 22973.0 360.101868 59270.0 361.108795 49287.0 362.117554 87817.0 363.082825 6114.0 363.125397 123580.0 364.134003 175342.0 365.142212 350158.0 366.109436 223313.0 366.148865 21601.0 367.117371 6678.0 374.116791 26452.0 375.079315 4924.0 375.127228 25487.0 376.095551 281720.0 377.102753 51875.0 378.110748 294628.0 379.11911 93223.0 380.12677 688883.0 381.135345 176164.0 390.11264 29597.0 391.120819 60226.0 392.127075 227073.0 393.135162 479510.0 394.10257 71305.0 394.143585 83581.0 395.097168 6672.0 395.151245 195416.0 396.158936 306111.0 406.144165 8025.0 408.121887 285232.0 409.129883 620631.0 422.136414 11735.0 423.145905 178390.0 424.153137 381501.0 439.176971 4276483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120426 PEPMASS=365.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17FN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=FPIIEKNPVZZBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120426 SCANS=17991 56.965179 20489.0 73.964394 4259.0 76.890839 3620.0 80.049538 5041.0 89.039337 5211.0 91.05423 4415.0 95.531776 3803.0 109.044724 47918.0 115.054283 24828.0 128.009171 3617.0 128.049683 3947.0 128.061935 17233.0 129.069824 168525.0 133.044296 43243.0 134.040054 4840.0 134.052536 13875.0 135.047729 94136.0 135.060272 81356.0 136.055557 16983.0 136.232529 5494.0 145.028778 6763.0 147.060898 7348.0 148.055664 179697.0 149.062973 25663.0 149.07608 101539.0 150.072006 25846.0 154.065491 4449.0 156.080627 179467.0 159.06041 100013.0 160.056168 19937.0 161.063446 2440162.0 172.03952 65946.0 174.071472 31167.0 175.079041 87202.0 175.484634 8403.0 176.086945 11898131.0 176.692673 13318.0 178.06723 3805.0 190.049362 29176.0 191.033661 288190.0 192.036133 4572.0 216.065247 58915.0 221.012085 4435.0 250.044464 7839.0 297.573273 6252.0 301.068604 5297.0 342.07431 13668.0 365.129181 388820.0 365.231476 17960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120427 PEPMASS=387.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17FN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=FPIIEKNPVZZBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120427 SCANS=17992 56.713032 3383.0 57.832329 2554.0 62.807011 3183.0 80.134178 2754.0 281.495056 3186.0 387.111176 4446425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120428 PEPMASS=363.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17FN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=FPIIEKNPVZZBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120428 SCANS=17993 68.995506 3245.0 92.408096 3550.0 92.995667 3042.0 96.009102 9888.0 98.662231 2396.0 99.925339 2750.0 104.318878 3802.0 115.920647 4980.0 117.034607 499918.0 118.992531 15936.0 119.049988 2930.0 131.049988 4550.0 142.992706 27087.0 144.045502 40203.0 145.029556 149841.0 147.045746 3788.0 158.060852 4797.0 161.024033 18102.0 168.98941 9253.0 180.989105 10734.0 188.035278 10651.0 189.08313 2835.0 192.989044 21992.0 198.984024 3166.0 202.050751 5515.0 204.989639 3203.0 215.062927 11031.0 217.078232 52599.0 228.990601 2611.0 256.984344 5624.0 257.072693 3909.0 266.986572 3005.0 278.984039 2619.0 292.985291 10956.0 319.125122 3700.0 322.980499 2755.0 334.977417 4118.0 342.979065 106873.0 362.985596 51031.0 363.114899 397661.0 454.574677 2456.0 488.443237 2913.0 520.643127 3096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120429 PEPMASS=409.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-fluoro-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(F)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17FN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=FPIIEKNPVZZBEB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120429 SCANS=17994 65.444977 2602.0 68.043793 2131.0 68.995323 5017.0 71.657043 2115.0 92.408417 2452.0 92.995453 9717.0 101.054451 2164.0 112.984909 2672.0 117.034782 25375.0 118.687134 3084.0 118.992287 2322.0 145.029037 9323.0 146.345108 2382.0 192.989227 2334.0 196.094604 2237.0 204.092163 2348.0 211.416199 3847.0 254.985214 12789.0 292.982849 2630.0 304.982758 87806.0 324.98877 29074.0 342.979431 2444.0 344.978668 3363.0 363.114685 47611.0 368.97644 4423.0 404.157227 2580.0 408.981171 13640.0 532.823486 2758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120430 PEPMASS=326.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-indol-3-yl-2-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)prop-2-enenitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C21H17N3O/c22-12-17(11-18-13-23-20-8-4-3-7-19(18)20)21(25)24-10-9-15-5-1-2-6-16(15)14-24/h1-8,11,13,23H,9-10,14H2/b17-11+ INCHIAUX=HJZXKNAUJPBYOD-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120430 SCANS=17995 50.473888 19623.0 65.857208 22203.0 65.860283 33378.0 65.922447 28556.0 65.998047 62213116.0 66.072006 24301.0 71.821373 17240.0 85.02977 19456.0 100.335297 20885.0 102.034714 113559.0 116.050522 3791348.0 118.669563 19168.0 128.0504 210350.0 130.066269 361419.0 140.05069 294309.0 141.04631 149564.0 142.066376 204510.0 143.061432 35034.0 144.04541 289030.0 146.061584 100014.0 155.038254 32013.0 165.045609 1313360.0 166.053543 157620.0 167.061356 3143271.0 168.04538 1125225.0 172.040115 24021.0 193.040985 109873.0 195.056335 124005.0 208.050903 34123.0 209.070435 159337.0 218.052994 43557.0 222.066833 528550.0 242.09729 84352.0 243.093796 116675.0 244.102829 28717.0 257.107513 193517.0 259.123779 2949653.0 285.103973 95013.0 299.118073 33869.0 325.121765 25934.0 326.12973 50410904.0 327.649994 20578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120431 PEPMASS=328.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-indol-3-yl-2-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)prop-2-enenitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C21H17N3O/c22-12-17(11-18-13-23-20-8-4-3-7-19(18)20)21(25)24-10-9-15-5-1-2-6-16(15)14-24/h1-8,11,13,23H,9-10,14H2/b17-11+ INCHIAUX=HJZXKNAUJPBYOD-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120431 SCANS=17996 52.018719 69916.0 56.242069 15056.0 80.013252 508479.0 82.390106 24609.0 83.759827 17590.0 89.038353 53331.0 91.053879 56883.0 105.069794 802572.0 113.03833 23491.0 115.054024 750463.0 115.062843 32146.0 116.049294 109873.0 117.057404 105627.0 117.069687 755185.0 118.06517 240696.0 119.072929 66056.0 129.069275 133260.0 130.064987 500437.0 131.071869 23121.0 132.080627 2854294.0 134.096268 11632829.0 140.049255 8850226.0 142.064957 978023.0 144.044281 66549.0 152.049316 41496.0 154.06485 408180.0 156.080704 90795.0 159.090103 22049.0 160.075455 1446090.0 167.060089 3740877.0 168.043549 776376.0 169.075714 939648.0 170.05957 219500.0 171.804596 18424.0 179.06012 205147.0 181.075577 100967.0 183.091141 23216.0 184.075363 892585.0 184.093933 29541.0 185.071548 18177.0 186.05368 38893.0 194.351944 70164.0 195.054962 47066344.0 195.762375 31138.0 196.050674 129798.0 197.070663 583208.0 211.086151 3725662.0 215.085419 41114.0 217.089661 120571.0 220.59375 18831.0 230.095947 117022.0 231.105682 21480.0 232.111664 562042.0 300.148315 39915.0 328.143524 10252689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120432 PEPMASS=350.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-indol-3-yl-2-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)prop-2-enenitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C21H17N3O/c22-12-17(11-18-13-23-20-8-4-3-7-19(18)20)21(25)24-10-9-15-5-1-2-6-16(15)14-24/h1-8,11,13,23H,9-10,14H2/b17-11+ INCHIAUX=HJZXKNAUJPBYOD-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120432 SCANS=17997 53.521709 3700.0 69.022758 3365.0 73.945129 4086.0 81.050957 3744.0 149.892136 3846.0 154.062729 7483.0 219.052338 157657.0 261.137848 34746.0 273.481384 3804.0 283.119568 56810.0 350.12558 4149432.0 368.139526 13958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120433 PEPMASS=359.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-7-methyl-2-[4-(phenylmethoxy)phenyl]chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)cc3)oc2c1 INCHI=InChI=1S/C23H18O4/c1-15-7-12-19-20(13-15)27-23(22(25)21(19)24)17-8-10-18(11-9-17)26-14-16-5-3-2-4-6-16/h2-13,25H,14H2,1H3 INCHIAUX=WSYFPEGOIIMZQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120433 SCANS=17998 65.035042 5951.0 65.038933 140308.0 66.046852 3421.0 66.465408 3181.0 81.472832 3107.0 91.054314 3276611.0 92.057617 6718.0 104.277733 3280.0 105.033478 14463.0 106.041443 29664.0 119.048607 7616.0 119.371246 3437.0 122.378792 2901.0 123.009987 3125.0 129.070389 3574.0 134.036163 14294.0 135.043991 118714.0 141.069473 4789.0 152.046844 59499.0 155.084808 4895.0 156.093201 6257.0 156.441376 3040.0 158.073044 5646.0 160.015076 5007.0 161.059738 6650.0 166.077728 6126.0 167.084824 3473.0 169.063919 28234.0 183.080032 49942.0 184.088394 28846.0 185.059525 4645.0 189.054535 4272.0 195.080521 53884.0 197.05957 60848.0 198.06752 6546.0 201.053024 3488.0 211.075027 262945.0 212.082916 531897.0 214.062042 5939.0 224.082535 6530.0 225.03096 3286.0 225.054108 24212.0 239.069489 65854.0 240.077652 896152.0 251.069305 15172.0 253.049667 4910.0 253.083389 3747.0 267.065094 21504.0 268.072449 570585.0 315.241638 2982.0 331.131775 22685.0 359.127014 2657252.0 363.623993 3451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120434 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MLS000877024 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 INCHIAUX=SBHXYTNGIZCORC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120434 SCANS=17999 57.03426 4973.0 57.97752 3080.0 63.023548 100167.0 64.488243 2572.0 65.002853 427858.0 71.867973 2884.0 81.034309 5826.0 83.013588 194611.0 84.357529 2928.0 91.055328 4128.0 92.372673 3054.0 93.034561 3831.0 107.013832 561185.0 107.050308 13908.0 108.99292 5240.0 109.029358 64750.0 117.034737 4829.0 125.024353 97898.0 133.029617 14017.0 134.037399 59168.0 135.045135 3168461.0 137.024521 4853.0 151.003647 2022876.0 159.044586 3256.0 161.024384 22892.0 163.472794 2835.0 165.019028 16228.0 169.014008 40898.0 177.019806 12720.0 180.138428 3046.0 185.379456 3211.0 201.055801 3911.0 203.034576 3494.0 230.923569 11133.0 232.566772 2981.0 269.045471 7117.0 287.056244 498295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120435 PEPMASS=289.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MLS000877024 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 INCHIAUX=SBHXYTNGIZCORC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120435 SCANS=18000 55.566669 3077.0 56.965389 4128.0 62.370289 3552.0 63.023418 5041.0 65.038849 23468.0 66.728378 3792.0 67.014137 7461.0 67.018173 151378.0 67.054764 3104.0 68.997437 120660.0 69.033821 78680.0 79.017776 5291.0 79.054413 48170.0 81.033813 14496.0 83.012756 28514.0 84.95977 5065.0 85.028397 4702.0 89.038643 253213.0 90.976639 22088.0 91.05407 12887.0 93.033508 38920.0 95.049103 7960.0 97.028183 48457.0 97.346703 3822.0 107.049019 120611.0 111.007591 116404.0 111.043907 137731.0 112.570122 3320.0 117.03334 444640.0 117.908737 3369.0 119.048782 5063.0 123.043907 230032.0 125.022774 14596.0 127.039032 5448.0 129.017975 4026.0 131.048859 15389.0 135.04393 958157.0 137.022736 11018.0 137.059204 14697.0 139.038879 80393.0 141.07045 5232.0 143.048843 6562.0 145.02829 664317.0 151.038788 46723.0 151.16507 3803.0 152.529968 4522.0 153.018097 4921242.0 157.06485 5324.0 159.043961 73516.0 161.059906 24127.0 163.038788 2208318.0 171.02861 128697.0 173.059067 6158.0 177.054306 20936.0 179.033783 196958.0 179.069931 4594.0 185.058975 4605.0 186.054306 17595.0 187.038574 55662.0 197.059402 6222.0 201.054123 15186.0 203.068817 3537.0 205.049728 43327.0 220.935349 15227.0 223.060089 13616.0 225.053879 5106.0 229.048538 5653.0 247.058716 14671.0 253.048462 13897.0 271.05954 78956.0 289.070129 3753441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120436 PEPMASS=575.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MLS000877024 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 INCHI=InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2 INCHIAUX=SBHXYTNGIZCORC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120436 SCANS=18001 61.422588 2771.0 63.02364 6737.0 64.472618 2670.0 65.003014 56031.0 77.194397 3083.0 83.013893 30379.0 92.3778 3384.0 107.013893 103695.0 109.029633 5966.0 125.024193 6583.0 134.037689 4444.0 135.045212 440668.0 138.730042 2628.0 140.651825 2712.0 140.832809 2788.0 151.003677 332557.0 157.977539 2780.0 191.001999 4320.0 218.997757 4723.0 222.992447 4464.0 287.056274 386114.0 356.99173 4343.0 371.010071 4973.0 438.992889 3086.0 460.976257 15398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120437 PEPMASS=554.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)ccc1O INCHI=InChI=1S/C34H35NO6/c1-4-40-30-20-24(12-15-28(30)36)32-31(34(38)41-17-16-22-8-6-5-7-9-22)21(2)35-27-18-25(19-29(37)33(27)32)23-10-13-26(39-3)14-11-23/h5-15,20,25,32,35-36H,4,16-19H2,1-3H3 INCHIAUX=RDNRFMJRXXIZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120437 SCANS=18002 53.03907 3172.0 63.552731 2711.0 70.336243 3419.0 73.247269 3401.0 79.05452 7598.0 94.065117 7028.0 103.054741 3809.0 104.287361 3420.0 105.070053 105893.0 109.064728 4457.0 117.058083 3508.0 118.655884 3054.0 121.064613 4521.0 122.060043 96022.0 132.044327 6744.0 132.080612 13521.0 150.055099 541695.0 158.059891 4286.0 160.039337 47128.0 160.07663 5181.0 176.071411 26286.0 178.050018 1612393.0 186.05455 11051.0 204.065628 105911.0 248.639008 3378.0 266.118378 3990.0 282.112427 18094.0 294.113281 7774.0 297.100372 4742.0 312.122955 384640.0 416.185547 1210160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120438 PEPMASS=552.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)ccc1O INCHI=InChI=1S/C34H35NO6/c1-4-40-30-20-24(12-15-28(30)36)32-31(34(38)41-17-16-22-8-6-5-7-9-22)21(2)35-27-18-25(19-29(37)33(27)32)23-10-13-26(39-3)14-11-23/h5-15,20,25,32,35-36H,4,16-19H2,1-3H3 INCHIAUX=RDNRFMJRXXIZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120438 SCANS=18003 64.953781 3098.0 65.002907 31990.0 67.018669 13515.0 69.831902 2888.0 73.914574 3361.0 83.013748 14875.0 91.018944 62887.0 95.013779 33895.0 98.796631 3465.0 106.066277 24804.0 108.021843 148952.0 109.029587 384098.0 111.008957 63518.0 119.050377 18094.0 123.008904 36260.0 124.016747 95985.0 137.060944 125267.0 139.004227 21675.0 144.04628 3530.0 158.061401 36356.0 160.040375 12437.0 176.955841 3454.0 182.833252 3041.0 211.064041 6109.0 212.071869 3457.0 221.649094 3069.0 222.09259 13888.0 236.072144 31294.0 236.107498 6659.0 239.058228 25511.0 240.067871 11876.0 242.119751 2998.0 248.07225 3114.0 248.107574 3350.0 250.087921 71077.0 251.095871 107291.0 252.102646 13581.0 256.0625 11636.0 264.103394 24374.0 266.119049 293140.0 276.065338 3307.0 280.061737 5833.0 280.098694 4081.0 283.085205 28593.0 310.109711 20761.0 340.096832 7546.0 341.10498 6789.0 342.112061 5129.0 356.12912 15117.0 357.101837 14728.0 358.10907 40038.0 359.116516 63858.0 360.125092 59218.0 371.082306 5501.0 372.124084 47195.0 374.089844 5773.0 374.140686 124878.0 384.127075 25058.0 385.094971 23671.0 386.101624 22112.0 398.140198 5584.0 400.119659 62173.0 404.187378 3751.0 414.171417 15193.0 448.177246 14996.0 508.172485 5128.0 523.199768 13170.0 552.240295 1339343.0 576.253967 4031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120439 PEPMASS=576.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)ccc1O INCHI=InChI=1S/C34H35NO6/c1-4-40-30-20-24(12-15-28(30)36)32-31(34(38)41-17-16-22-8-6-5-7-9-22)21(2)35-27-18-25(19-29(37)33(27)32)23-10-13-26(39-3)14-11-23/h5-15,20,25,32,35-36H,4,16-19H2,1-3H3 INCHIAUX=RDNRFMJRXXIZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120439 SCANS=18004 52.145729 3118.0 58.53933 2927.0 82.402412 4904.0 96.157768 3678.0 105.070007 14917.0 121.243591 3440.0 190.474594 3750.0 225.42804 3601.0 243.646271 3178.0 264.483459 3262.0 472.172272 3434.0 547.190613 4063.0 576.235718 3429587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120440 PEPMASS=598.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)ccc1O INCHI=InChI=1S/C34H35NO6/c1-4-40-30-20-24(12-15-28(30)36)32-31(34(38)41-17-16-22-8-6-5-7-9-22)21(2)35-27-18-25(19-29(37)33(27)32)23-10-13-26(39-3)14-11-23/h5-15,20,25,32,35-36H,4,16-19H2,1-3H3 INCHIAUX=RDNRFMJRXXIZHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120440 SCANS=18005 52.032631 2610.0 86.633453 2574.0 92.390083 2524.0 103.477303 2717.0 104.300888 2939.0 126.383537 2963.0 134.309921 2671.0 266.11734 9964.0 552.241333 32059.0 617.92041 2889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120441 PEPMASS=407.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lincomycin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1CC(C(O)=NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120441 SCANS=18006 55.05471 6011.0 58.065639 30406.0 67.042137 3302.0 67.054604 7183.0 69.07032 43714.0 70.065483 60053.0 82.065163 36760.0 83.073189 51044.0 83.085747 4752.0 84.081039 28563.0 95.085533 20786.0 96.081161 4568.0 97.088417 3560.0 98.096039 3283.0 98.313087 2946.0 118.642227 3121.0 124.111893 24790.0 125.761414 4764.0 126.127724 5026877.0 126.496696 4487.0 172.132996 13427.0 205.246704 3284.0 291.433838 3298.0 293.670135 3638.0 317.206879 21650.0 359.217072 193717.0 387.243988 3170.0 389.209717 60235.0 407.220337 1387814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120442 PEPMASS=405.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lincomycin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1CC(C(O)=NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120442 SCANS=18007 54.139488 2135.0 59.013432 4461.0 67.19352 2307.0 68.998062 2897.0 69.034279 10303.0 71.013657 76478.0 71.020477 2258.0 80.05014 2882.0 81.034477 17451.0 83.050041 10340.0 85.029549 46312.0 87.008797 3522.0 89.024139 10600.0 97.029549 18306.0 99.044991 11890.0 109.016777 5228.0 109.029312 12969.0 111.045052 5965.0 115.039864 11435.0 120.007217 2498.0 124.040283 5922.0 127.040131 47680.0 131.669312 2437.0 140.843857 2587.0 169.134628 122486.0 170.118469 33647.0 185.409378 2501.0 195.14978 3422.0 209.16568 15461.0 211.144867 2942.0 213.785889 2356.0 223.145172 4686.0 237.160049 4977.0 241.156494 14822.0 253.155106 12603.0 259.145477 5871.0 267.172089 15467.0 272.170227 2812.0 277.156097 14644.0 297.180084 4300.0 325.15976 10524.0 343.17334 2769.0 405.206726 207939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120443 PEPMASS=451.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lincomycin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1CC(C(O)=NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120443 SCANS=18008 71.01358 29267.0 77.681931 2720.0 81.034554 4378.0 83.050201 3168.0 85.024246 2382.0 85.029083 17585.0 97.029472 3115.0 97.857269 2238.0 109.029373 2557.0 115.932854 2172.0 119.657516 2310.0 127.039909 4497.0 169.134598 41311.0 170.118881 4800.0 170.623779 2662.0 209.165512 3554.0 267.172791 3383.0 309.880127 2690.0 405.20697 128812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120444 PEPMASS=429.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lincomycin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1CC(C(O)=NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1 INCHI=InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 INCHIAUX=OJMMVQQUTAEWLP-KIDUDLJLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120444 SCANS=18009 69.348213 2237.0 70.023323 2579.0 92.379784 2526.0 104.276993 2716.0 118.639511 3416.0 126.127388 28574.0 153.451706 2266.0 194.115631 13095.0 276.086639 23229.0 411.191498 15991.0 429.202423 729980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120445 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEHP CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120445 SCANS=18010 51.69257 129183.0 57.070599 5526916.0 57.593571 130982.0 65.03923 624376.0 66.755692 134839.0 71.086212 7121336.0 77.508827 137409.0 78.0644 149766.0 82.413986 158818.0 104.305054 166669.0 113.132561 173593.0 121.028763 3056576.0 121.038979 205189.0 129.953278 129864.0 149.023361 60968512.0 167.03392 6260559.0 209.797409 289724.0 209.816742 183443.0 303.41571 213535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120446 PEPMASS=413.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEHP CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC INCHI=InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 INCHIAUX=BJQHLKABXJIVAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120446 SCANS=18011 53.26981 97867.0 54.198212 91792.0 57.070549 100015.0 57.674301 100245.0 73.968178 123397.0 87.655998 99302.0 92.397018 121054.0 96.263077 98328.0 118.114517 109324.0 171.004974 547099.0 189.01564 552183.0 301.140442 4552121.0 303.390991 190097.0 413.265686 37019296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120447 PEPMASS=547.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-2-(1,1-dioxothiol an-3-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSC2CCS(=O)(=O)C2)cc1OC INCHI=InChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29) INCHIAUX=ZHRUQGSDRAEIQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120447 SCANS=18012 54.478802 5299.0 55.05471 105307.0 58.995449 33571.0 59.170078 5294.0 65.038879 5732.0 67.054604 55627.0 67.057922 5346.0 68.049583 4213.0 73.010948 9002.0 75.044647 6993.0 78.010338 4676.0 85.028671 5400.0 91.054337 30155.0 99.026138 8306.0 103.054237 5018.0 108.056892 5611.0 110.059868 76659.0 115.05407 79280.0 116.049309 26555.0 117.069679 31511.0 118.06488 7211.0 118.656807 4846.0 119.016113 90053.0 121.064827 22684.0 124.076447 5233.0 127.041054 8975.0 128.049377 67763.0 129.05806 6033.0 130.06546 5501.0 131.049347 19362.0 131.073074 9099.0 132.056503 8218.0 133.028702 8019.0 133.054428 5164.0 133.064636 40230.0 136.041061 5374.0 136.051666 23541.0 138.054855 237579.0 140.049789 29863.0 141.05719 11273.0 142.06514 129275.0 143.04985 5970.0 143.0728 21406.0 144.044296 31812.0 144.056046 7593.0 144.080399 41695.0 145.065018 48243.0 145.076462 6179.0 146.059921 46358.0 146.072266 17131.0 147.044052 7043.0 147.067871 16825.0 147.080597 44475.0 148.051834 137738.0 152.070618 74098.0 153.078308 174654.0 155.03653 20018.0 156.044296 141906.0 156.725754 5144.0 157.052139 28670.0 157.088547 50694.0 158.059952 37357.0 159.067673 130261.0 160.051636 31368.0 160.075592 80808.0 161.059433 41275.0 162.067429 24290.0 163.075455 10862.0 165.00383 178875.0 166.086044 53338.0 167.09375 57276.0 170.059601 151548.0 171.067764 2542060.0 172.039307 24029.0 172.075485 302309.0 174.05423 89180.0 174.068832 21470.0 174.090591 78896.0 175.061935 21908.0 175.075806 173519.0 176.070465 8453.0 177.077744 6412.0 178.084915 6413.0 185.227737 5773.0 185.3992 4662.0 186.055099 24370.0 187.062531 346979.0 188.070358 215365.0 188.089111 7537.0 189.07753 6430.0 190.085983 249678.0 200.069321 5274.0 202.086105 6353771.0 203.093842 662169.0 204.065689 18757.0 204.101822 7485.0 206.027542 10316.0 206.080444 8276.0 207.033264 5386.0 208.042007 32529.0 216.100891 5763.0 220.042435 30619.0 221.049896 36109.0 222.058365 158382.0 227.093704 30878.0 228.101532 7792.0 230.080627 54188.0 240.049103 8533.0 241.540146 5336.0 243.11351 34217.0 243.492935 5142.0 248.072037 20647.0 249.078812 28040.0 250.085709 65713.0 252.047379 8530.0 252.100586 6577.0 259.086853 36815.0 263.093933 44465.0 264.069153 7343.0 264.100891 57030.0 265.102814 7348.0 266.119385 6241.0 268.042145 37003.0 269.050659 5792.0 271.08609 9697.0 272.095886 41676.0 273.101471 46315.0 275.08429 5551.0 277.069794 8127.0 277.101532 10258.0 278.081116 147550.0 278.116394 31401.0 279.085632 96289.0 279.114197 21613.0 280.094849 57315.0 281.097626 6082.0 284.072968 56838.0 287.081024 126352.0 288.089661 55493.0 289.097229 22283.0 291.083038 8223.0 291.11261 24555.0 292.094269 136084.0 293.103027 233057.0 294.111694 318731.0 295.108734 33156.0 296.123627 11066.0 297.123199 22291.0 299.081238 6030.0 300.08902 31686.0 301.096558 334364.0 302.104279 459417.0 304.083252 11148.0 305.093353 25470.0 305.132141 19846.0 306.073029 43133.0 306.110229 40106.0 307.118744 251438.0 308.087341 48203.0 308.12323 109713.0 309.087616 7100.0 309.127319 64425.0 311.139069 96452.0 315.07843 52705.0 315.110077 51749.0 316.082825 44054.0 316.120789 20207.0 317.092163 53988.0 318.098938 34778.0 319.107147 178716.0 320.121613 33313.0 321.091003 21611.0 321.123199 67981.0 322.106049 1892880.0 323.108002 75428.0 323.139679 79599.0 324.122406 191606.0 325.1185 120895.0 329.092102 97424.0 330.099457 207584.0 331.107056 336937.0 332.077911 17327.0 332.115295 70309.0 333.085175 19677.0 333.123962 99984.0 334.100739 19288.0 334.134735 23832.0 335.101654 18893.0 335.139282 57321.0 336.123138 46331.0 337.127686 281186.0 338.13797 810154.0 339.133301 571790.0 340.141449 42616.0 344.115631 6433.0 345.122925 582789.0 346.094482 14489.0 346.131348 181372.0 347.101227 324486.0 347.138672 27735.0 348.111023 81975.0 349.117554 238833.0 350.137878 79168.0 351.095428 10225.0 351.139954 25350.0 353.147858 37064.0 354.161346 8574.0 355.164459 764872.0 361.117249 410993.0 362.124786 52152.0 363.132965 409863.0 364.139526 10644.0 365.110779 117973.0 365.150757 146276.0 366.121033 10909.0 367.12442 42682.0 377.148895 381723.0 378.158661 5518.0 381.143372 373338.0 389.148682 8520.0 395.105804 26161.0 413.119843 9389.0 431.842529 5836.0 439.131897 9010.0 455.159943 31479.0 455.226471 6141.0 513.116455 5126.0 529.145691 24596.0 531.125854 82879.0 532.132935 22592.0 547.156067 11011662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120448 PEPMASS=545.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-2-(1,1-dioxothiol an-3-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSC2CCS(=O)(=O)C2)cc1OC INCHI=InChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29) INCHIAUX=ZHRUQGSDRAEIQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120448 SCANS=18013 55.965771 2708.0 58.980499 2776.0 60.55154 3493.0 68.799469 3503.0 71.706543 3066.0 72.059799 2993.0 72.974792 3480.0 99.353706 2926.0 103.326027 3040.0 104.017464 5520.0 104.307251 3174.0 110.449348 3349.0 131.015228 3044.0 154.284134 2903.0 159.03154 3794.0 172.040802 12653.0 174.055664 4878.0 180.72728 3112.0 187.062546 3830.0 207.055695 17246.0 207.76622 20657.0 222.058075 3375.0 235.050537 6007.0 248.058228 6405.0 249.042023 14806.0 249.067688 10320.0 250.050827 24316.0 251.04834 4030.0 251.109604 3277.0 263.058289 4894.0 264.066284 18815.0 265.071777 25956.0 266.069946 51690.0 276.055511 6016.0 277.034149 37718.0 277.063965 18708.0 278.044586 93648.0 279.076904 3827.0 280.097717 45273.0 281.093292 206160.0 282.078339 12495.0 291.077576 19478.0 292.061798 69152.0 293.069794 121831.0 294.065125 106763.0 296.116913 54020.0 308.086945 5380.0 309.088165 382608.0 317.05658 3093.0 321.051727 7254.0 323.102753 21126.0 324.111725 193392.0 328.106628 4090.0 333.051361 3235.0 339.134949 300278.0 351.098999 44794.0 358.423645 2828.0 381.146393 3608.0 412.108307 14647.0 427.133392 942651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120449 PEPMASS=569.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-2-(1,1-dioxothiol an-3-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSC2CCS(=O)(=O)C2)cc1OC INCHI=InChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29) INCHIAUX=ZHRUQGSDRAEIQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120449 SCANS=18014 61.557041 2904.0 75.122597 2454.0 82.407341 2720.0 151.825256 2590.0 158.830017 3115.0 203.97049 2694.0 214.168793 4165.0 233.748505 2917.0 368.609558 2724.0 377.146942 147921.0 451.127625 4896.0 569.138306 655080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120450 PEPMASS=591.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{2-[(6,7-dimethoxyisoquinolyl)methyl]-4,5-dimethoxyphenyl}-2-(1,1-dioxothiol an-3-ylthio)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(N=C(O)CSC2CCS(=O)(=O)C2)cc1OC INCHI=InChI=1S/C26H30N2O7S2/c1-32-22-10-16-5-7-27-21(19(16)12-24(22)34-3)9-17-11-23(33-2)25(35-4)13-20(17)28-26(29)14-36-18-6-8-37(30,31)15-18/h5,7,10-13,18H,6,8-9,14-15H2,1-4H3,(H,28,29) INCHIAUX=ZHRUQGSDRAEIQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120450 SCANS=18015 60.081009 2993.0 73.973602 3879.0 92.403267 3392.0 92.425392 2464.0 99.44722 2945.0 104.311096 3344.0 203.170273 2606.0 211.294785 3183.0 281.093567 3836.0 293.068115 3339.0 309.088531 16832.0 324.111145 5944.0 339.135895 4807.0 427.133118 38397.0 501.37973 2840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120451 PEPMASS=456.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(4-fluorophenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(2-nitrophen yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1N=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C22H18FN3O5S/c23-17-9-11-18(12-10-17)32(30,31)25-14-16-6-2-1-5-15(16)13-21(25)22(27)24-19-7-3-4-8-20(19)26(28)29/h1-12,21H,13-14H2,(H,24,27) INCHIAUX=UBTHPQRFRMYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120451 SCANS=18016 50.015659 78620.0 51.023491 326502.0 53.002731 5279.0 55.018459 6783.0 57.014141 3982.0 71.029587 367771.0 73.008667 25725.0 74.015388 5261.0 75.02327 57528.0 79.018173 126217.0 92.404297 3195.0 93.033623 7482.0 95.028999 30350.0 99.02417 79912.0 103.054253 55939.0 104.061539 3589.0 111.02401 35808.0 111.043716 25942.0 113.039772 253474.0 115.001213 4713.0 121.065376 3237.0 123.035309 405949.0 124.337837 2805.0 130.065186 2446927.0 131.073212 23782.0 132.080673 34713.0 142.995987 32057.0 158.991058 749897.0 161.006699 7640.0 250.55661 3460.0 290.064331 2372837.0 411.220337 3535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120452 PEPMASS=454.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(4-fluorophenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(2-nitrophen yl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1N=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C22H18FN3O5S/c23-17-9-11-18(12-10-17)32(30,31)25-14-16-6-2-1-5-15(16)13-21(25)22(27)24-19-7-3-4-8-20(19)26(28)29/h1-12,21H,13-14H2,(H,24,27) INCHIAUX=UBTHPQRFRMYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120452 SCANS=18017 63.962101 77295.0 67.265083 3422.0 73.985733 3856.0 79.018799 35336.0 93.03434 45682.0 95.030243 1620554.0 104.331177 3168.0 107.037399 22785.0 110.040619 5355.0 111.025063 80040.0 119.795174 3632.0 124.681633 3178.0 133.384827 2832.0 137.035599 230581.0 139.02002 184059.0 153.943558 3657.0 158.852386 3933.0 158.992096 3622315.0 159.139206 4010.0 174.003143 16361.0 209.458191 12625.0 454.088379 174829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120453 PEPMASS=478.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(4-fluorophenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(2-nitrophen yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1N=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C22H18FN3O5S/c23-17-9-11-18(12-10-17)32(30,31)25-14-16-6-2-1-5-15(16)13-21(25)22(27)24-19-7-3-4-8-20(19)26(28)29/h1-12,21H,13-14H2,(H,24,27) INCHIAUX=UBTHPQRFRMYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120453 SCANS=18018 59.378929 2555.0 60.774151 2341.0 63.919731 2448.0 104.324768 3127.0 136.256332 2796.0 478.08432 1637635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120454 PEPMASS=490.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(4-fluorophenyl)sulfonyl](3-1,2,3,4-tetrahydroisoquinolyl)}-N-(2-nitrophen yl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1N=C(O)C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1 INCHI=InChI=1S/C22H18FN3O5S/c23-17-9-11-18(12-10-17)32(30,31)25-14-16-6-2-1-5-15(16)13-21(25)22(27)24-19-7-3-4-8-20(19)26(28)29/h1-12,21H,13-14H2,(H,24,27) INCHIAUX=UBTHPQRFRMYEDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120454 SCANS=18019 92.415962 3027.0 95.030144 6024.0 96.526321 2473.0 104.329063 3346.0 104.336578 2530.0 158.992615 20944.0 221.937698 2545.0 296.420319 2439.0 328.044952 2916.0 405.980652 3981.0 454.086578 4138.0 489.980194 2480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120455 PEPMASS=504.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C25H30BrNO5/c1-13-20(24(30)32-15-7-5-6-8-15)21(14-9-16(26)23(29)19(10-14)31-4)22-17(27-13)11-25(2,3)12-18(22)28/h9-10,15,21,27,29H,5-8,11-12H2,1-4H3 INCHIAUX=HXKURAVERIWKLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120455 SCANS=18020 67.249573 3445.0 69.070503 6266.0 90.976387 3785.0 92.380058 4139.0 103.840637 3374.0 122.059883 33155.0 134.059967 4599.0 150.054825 280043.0 160.039261 15006.0 174.721985 3941.0 178.049683 1150103.0 188.107193 65153.0 189.115433 4080.0 190.086319 6058.0 190.122025 8159.0 199.075302 4125.0 204.06572 8062.0 216.077759 4725.0 216.101608 138246.0 218.080765 4425.0 219.088104 3693.0 233.190948 4547.0 234.112061 6184746.0 235.038803 3746.0 255.088821 5114.0 302.174377 1852335.0 324.12088 15965.0 386.038635 6507.0 402.033234 4517.0 403.041931 5332.0 418.063263 61983.0 504.136169 4503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120456 PEPMASS=502.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C25H30BrNO5/c1-13-20(24(30)32-15-7-5-6-8-15)21(14-9-16(26)23(29)19(10-14)31-4)22-17(27-13)11-25(2,3)12-18(22)28/h9-10,15,21,27,29H,5-8,11-12H2,1-4H3 INCHIAUX=HXKURAVERIWKLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120456 SCANS=18021 56.613682 2894.0 58.052238 3247.0 74.176903 3698.0 78.918587 4596765.0 79.102982 3396.0 81.034286 3549.0 83.049957 4153.0 87.925331 3508.0 92.388527 4128.0 94.065987 4462.0 104.300209 3769.0 162.056259 21053.0 170.097672 33314.0 172.076981 126769.0 176.071793 4568.0 177.078735 8292.0 185.932251 1449377.0 186.092392 43519.0 188.108109 255721.0 190.087494 31959.0 200.955658 335679.0 206.118469 6103.0 213.080536 4166.0 214.08725 22158.0 216.066498 68328.0 218.120041 4061.0 219.090897 7769.0 230.154831 7091.0 231.089951 17716.0 232.098236 28502.0 238.051651 8292.0 258.150085 5419.0 282.149811 4148.0 284.129761 21560.0 292.097687 5054.0 293.106537 18334.0 294.113861 6438.0 300.160828 191652.0 321.099792 6505.0 374.041656 3952.0 386.002869 18828.0 416.049072 15667.0 502.123718 2951839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120457 PEPMASS=526.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C25H30BrNO5/c1-13-20(24(30)32-15-7-5-6-8-15)21(14-9-16(26)23(29)19(10-14)31-4)22-17(27-13)11-25(2,3)12-18(22)28/h9-10,15,21,27,29H,5-8,11-12H2,1-4H3 INCHIAUX=HXKURAVERIWKLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120457 SCANS=18022 50.526821 2925.0 54.46088 2304.0 61.65065 2462.0 66.737862 3016.0 69.137337 2461.0 73.949806 2994.0 83.565033 3272.0 89.102173 2734.0 104.281502 3154.0 104.959938 2943.0 212.104233 12068.0 256.095184 20894.0 399.34729 3089.0 449.460083 2873.0 458.056488 99507.0 481.668793 3306.0 526.119385 996267.0 544.131165 5160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120458 PEPMASS=548.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclopentyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6, 7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc(Br)c1O INCHI=InChI=1S/C25H30BrNO5/c1-13-20(24(30)32-15-7-5-6-8-15)21(14-9-16(26)23(29)19(10-14)31-4)22-17(27-13)11-25(2,3)12-18(22)28/h9-10,15,21,27,29H,5-8,11-12H2,1-4H3 INCHIAUX=HXKURAVERIWKLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120458 SCANS=18023 73.966263 3230.0 78.918587 68921.0 89.046242 2821.0 161.014572 2545.0 185.932358 21176.0 243.329407 2720.0 309.952789 2638.0 381.945953 2766.0 385.494415 3184.0 425.497498 2774.0 455.659424 2730.0 502.124542 44725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120459 PEPMASS=349.167 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(1,6-dihydroxy-3-methyl-5-(methylethyl)-8-{[(2-methylphenyl)amino]methylene} -7-oxo(2-naphthyl))-3,8-dihydroxy-6-methyl-4-(methylethyl)-1-{[(2-methylphenyl )amino]methylene}naphthalen-2-one CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1NC=C1C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNc3ccccc3C)C(=O)C(O)=C4C(C)C)c(O)c21 INCHI=InChI=1S/C44H44N2O6/c1-21(2)33-27-17-25(7)35(41(49)37(27)29(39(47)43(33)51)19-45-31-15-11-9-13-23(31)5)36-26(8)18-28-34(22(3)4)44(52)40(48)30(38(28)42(36)50)20-46-32-16-12-10-14-24(32)6/h9-22,45-46,49-52H,1-8H3/b29-19-,30-20- INCHIAUX=MCXDMGNXXINCKU-NAZWXXJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120459 SCANS=18024 51.08094 2707.0 55.902821 2748.0 57.409809 3081.0 62.580429 2689.0 65.039047 3961.0 83.810417 2824.0 91.054443 138491.0 92.05777 3631.0 93.057297 21328.0 106.040787 2698.0 106.06517 160698.0 107.073013 769216.0 108.081757 60866.0 117.05722 19661.0 118.065117 269210.0 119.068314 5936.0 126.124817 2809.0 136.196365 2811.0 159.664459 3026.0 177.875824 3405.0 185.060425 10170.0 197.096695 6919.0 199.075562 29076.0 200.046127 3593.0 200.082825 10968.0 201.054001 15035.0 201.091187 11900.0 209.057053 3558.0 212.081268 4266.0 213.054138 5292.0 214.062378 82830.0 214.098465 3402.0 215.067596 4549.0 215.106705 12465.0 224.083664 4116.0 225.091095 22687.0 227.070114 105788.0 228.077606 65439.0 229.083771 3345.0 231.102814 6253.0 242.093948 29668.0 243.101471 243753.0 244.105453 16955.0 274.12204 3790.0 274.60733 4580.0 279.614166 3011.0 280.60791 4436.0 281.110626 11907.0 288.117645 25414.0 288.622101 24015.0 289.124908 5528.0 295.630707 5075.0 325.632843 5452.0 341.155548 3165.0 341.655548 5171.0 346.085846 4058.0 348.16098 22267.0 348.663025 4814.0 349.166931 1690486.0 349.668457 412803.0 350.175201 5313.0 361.108826 5159.0 389.099823 4590.0 430.137756 4948.0 431.145721 3794.0 441.171204 5394.0 443.152405 4246.0 454.134308 4379.0 457.205811 3776.0 459.174652 3925.0 469.16449 25017.0 473.195129 12864.0 483.183685 3805.0 520.208557 4750.0 548.210022 4091.0 576.23877 5773.0 590.25354 3440.0 619.924133 2959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120460 PEPMASS=697.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(1,6-dihydroxy-3-methyl-5-(methylethyl)-8-{[(2-methylphenyl)amino]methylene} -7-oxo(2-naphthyl))-3,8-dihydroxy-6-methyl-4-(methylethyl)-1-{[(2-methylphenyl )amino]methylene}naphthalen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1NC=C1C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNc3ccccc3C)C(=O)C(O)=C4C(C)C)c(O)c21 INCHI=InChI=1S/C44H44N2O6/c1-21(2)33-27-17-25(7)35(41(49)37(27)29(39(47)43(33)51)19-45-31-15-11-9-13-23(31)5)36-26(8)18-28-34(22(3)4)44(52)40(48)30(38(28)42(36)50)20-46-32-16-12-10-14-24(32)6/h9-22,45-46,49-52H,1-8H3/b29-19-,30-20- INCHIAUX=MCXDMGNXXINCKU-NAZWXXJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120460 SCANS=18025 58.03825 3551.0 65.038979 18772.0 66.046608 5343.0 67.054459 3959.0 91.05442 194728.0 92.36676 4434.0 93.057449 286700.0 93.064178 9768.0 106.065239 98799.0 107.072983 200068.0 108.080803 2253254.0 115.378883 4408.0 118.065079 250452.0 118.074883 8930.0 136.19516 4366.0 142.077728 5472.0 157.101654 6953.0 161.059875 6085.0 165.287094 4212.0 175.111115 6154.0 181.904434 3842.0 185.097412 5256.0 189.054535 20939.0 197.096863 4679.0 199.075272 17128.0 203.069977 8233.0 213.055511 4883.0 213.09111 9891.0 214.062683 23374.0 215.069626 16503.0 218.462479 4109.0 225.090912 3949.0 227.069366 49004.0 228.078033 32721.0 229.08519 8445.0 241.086166 15005.0 242.096497 5780.0 243.10144 91879.0 263.094818 4809.0 278.115509 4637.0 288.102264 5120.0 290.11676 22246.0 306.111694 4486.0 316.135254 29244.0 318.111786 66374.0 323.141663 6265.0 326.131653 5165.0 332.127289 17479.0 333.134186 27771.0 340.110901 4579.0 341.114349 5290.0 342.124908 5212.0 348.158203 102240.0 351.138 23986.0 354.124329 16008.0 355.094116 7990.0 355.13678 4643.0 361.121521 5331.0 364.111908 6383.0 366.162537 17540.0 367.13208 7578.0 369.15387 28680.0 370.117218 6055.0 379.135773 52085.0 382.119354 27408.0 383.087128 9396.0 385.141846 7862.0 389.106567 5522.0 392.10202 4802.0 393.150757 8473.0 394.161438 42206.0 395.126038 8367.0 396.141571 5003.0 397.098541 22728.0 397.152344 62345.0 398.110596 9892.0 399.122345 8666.0 402.140625 5823.0 407.129272 91413.0 409.103668 6041.0 410.11438 17823.0 411.121246 70235.0 412.175964 66269.0 413.137238 7269.0 415.116821 4950.0 417.114746 8188.0 421.144165 24763.0 422.159424 38153.0 423.164307 33178.0 424.130737 7317.0 425.141754 301216.0 426.150208 39225.0 427.11264 46789.0 430.138947 15891.0 435.060059 6855.0 435.12207 83967.0 437.177063 86204.0 438.106812 16501.0 439.105377 16740.0 439.153717 52201.0 440.115753 111044.0 441.176208 83467.0 443.147278 22124.0 449.137207 17069.0 450.149475 43339.0 451.150879 20062.0 453.132782 735045.0 454.139435 16967.0 455.186249 19863.0 458.171753 22659.0 465.169922 130622.0 467.148804 50670.0 468.156433 916128.0 469.163879 73454.0 473.198486 34750.0 483.17981 2548873.0 532.217041 4192.0 548.199829 5596.0 560.205078 8800.0 575.215515 4595.0 590.253357 1481551.0 697.310913 20845.0 697.445251 6560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120461 PEPMASS=695.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-(1,6-dihydroxy-3-methyl-5-(methylethyl)-8-{[(2-methylphenyl)amino]methylene} -7-oxo(2-naphthyl))-3,8-dihydroxy-6-methyl-4-(methylethyl)-1-{[(2-methylphenyl )amino]methylene}naphthalen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1NC=C1C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNc3ccccc3C)C(=O)C(O)=C4C(C)C)c(O)c21 INCHI=InChI=1S/C44H44N2O6/c1-21(2)33-27-17-25(7)35(41(49)37(27)29(39(47)43(33)51)19-45-31-15-11-9-13-23(31)5)36-26(8)18-28-34(22(3)4)44(52)40(48)30(38(28)42(36)50)20-46-32-16-12-10-14-24(32)6/h9-22,45-46,49-52H,1-8H3/b29-19-,30-20- INCHIAUX=MCXDMGNXXINCKU-NAZWXXJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120461 SCANS=18026 104.284973 4168.0 106.066223 471228.0 112.985703 28542.0 112.994186 3759.0 136.207779 5052.0 152.978714 8602.0 154.974243 5335.0 166.671783 3672.0 174.754944 4219.0 185.394165 5004.0 201.057617 3632.0 201.092514 9676.0 213.093658 14060.0 229.087311 17337.0 230.094391 5221.0 231.10318 17014.0 241.08725 197684.0 248.961609 4645.0 256.098328 183272.0 287.971161 7087.0 304.1362 6742.0 339.103363 23206.0 346.144287 5574.0 348.161865 27654.0 353.118958 5225.0 354.124207 9853.0 354.167084 6189.0 355.958923 5138.0 367.094849 17497.0 367.137726 69151.0 368.141602 8398.0 381.108978 7895.0 381.155396 13657.0 382.117523 20385.0 382.16333 69557.0 383.1651 30682.0 385.10791 19998.0 395.129242 244960.0 396.135529 16481.0 397.140076 6686.0 397.186493 6142.0 399.125641 6000.0 400.130646 25486.0 409.152985 31154.0 410.155243 411506.0 411.108582 7813.0 411.162445 188660.0 413.146271 29947.0 423.122711 181372.0 425.185486 82831.0 426.189178 35824.0 427.155609 17713.0 428.12677 21225.0 429.134033 5386.0 437.141724 72246.0 438.147858 147200.0 439.156158 278681.0 440.16629 6893.0 441.135742 24094.0 443.186279 82953.0 451.109283 28844.0 452.166504 7718.0 453.172119 240801.0 454.176849 27218.0 455.151367 24540.0 455.186371 50313.0 456.156494 8180.0 465.137268 7853.0 466.143311 25019.0 467.150269 53253.0 471.18158 233492.0 474.172272 8416.0 481.166046 734728.0 483.181732 95615.0 489.195557 17607.0 502.172974 23153.0 516.187195 5289.0 517.193237 20026.0 518.197388 5808.0 530.200806 48472.0 532.250671 7472.0 542.232788 14511.0 544.216003 22821.0 545.219177 9401.0 546.195801 6522.0 558.191956 8768.0 560.244995 248164.0 570.232849 7373.0 588.239868 1297387.0 695.313721 2256191.0 1075.062622 4642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120462 PEPMASS=413.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Mevastatin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120462 SCANS=18027 60.535561 3071.0 79.054947 2630.0 105.069717 2600.0 131.085297 4335.0 143.086319 3870.0 145.100815 12127.0 159.117081 5351.0 238.311417 3243.0 266.652832 2951.0 311.161224 156948.0 328.12677 3930.0 413.229401 2961752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120463 PEPMASS=391.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Mevastatin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120463 SCANS=18028 55.018341 5169.0 55.054852 16261.0 57.070431 11086.0 59.88913 2723.0 67.054703 19572.0 68.997643 4370.0 69.07029 17903.0 69.643463 2667.0 71.049507 3990.0 72.899078 2922.0 78.723877 2229.0 79.05452 74438.0 79.059349 3832.0 81.070267 23829.0 83.049408 44354.0 84.959763 2785.0 85.065086 13678.0 89.023804 2660.0 91.054291 30061.0 92.089317 3052.0 93.069893 12970.0 95.086014 3847.0 97.064789 26911.0 103.054123 3188.0 105.069809 47090.0 107.049271 6090.0 107.085564 5727.0 115.054588 4907.0 117.069771 35938.0 119.08535 27557.0 121.101158 2886.0 125.060066 23187.0 128.062012 22434.0 129.069687 41300.0 130.077682 10128.0 131.085495 62919.0 133.101273 3519.0 141.069962 18299.0 141.148895 2676.0 142.077835 27557.0 143.070984 23666.0 143.085297 160675.0 144.09317 58167.0 145.101196 72743.0 149.02327 13701.0 154.078476 6128.0 155.085373 56613.0 157.101257 89956.0 157.958038 3553.0 159.11676 379009.0 167.085876 5982.0 168.09343 15408.0 169.101059 79908.0 169.116058 4333.0 170.109177 10735.0 171.116959 21819.0 179.085739 10141.0 180.093918 3289.0 181.101089 21923.0 182.108994 11472.0 183.116653 66885.0 185.132355 419826.0 187.148666 25866.0 192.093964 3496.0 193.101517 16542.0 194.107819 4121.0 196.12532 15400.0 197.132507 23853.0 199.149597 2839.0 201.164703 5309.0 205.100708 4707.0 207.116806 13144.0 209.132233 44151.0 211.112106 5346.0 211.147949 205806.0 220.124847 4524.0 225.163376 47923.0 229.158478 156743.0 235.148209 53363.0 251.481735 2680.0 253.158707 57423.0 271.168579 64697.0 289.179382 3983.0 295.21579 3383.0 348.575714 2566.0 391.155518 4960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120464 PEPMASS=435.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Mevastatin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120464 SCANS=18029 66.744751 2256.0 82.402748 2986.0 86.664879 2444.0 118.65686 2940.0 148.721802 2363.0 150.165207 2238.0 157.979446 2574.0 165.231812 2420.0 232.330139 2422.0 306.587921 3163.0 746.593689 2678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120465 PEPMASS=425.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Mevastatin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21 INCHI=InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1 INCHIAUX=AJLFOPYRIVGYMJ-INTXDZFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120465 SCANS=18030 53.74062 2240.0 120.610847 2319.0 132.240082 2312.0 133.250229 2209.0 140.942383 2126.0 174.805191 2394.0 208.179947 11592.0 214.598114 2649.0 405.275848 2500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120466 PEPMASS=295.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-hydroxy-2-oxo(3-hydroquinolyl))-N-benzylcarboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccccc1)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C17H14N2O3/c20-15-12-8-4-5-9-13(12)19-17(22)14(15)16(21)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)(H2,19,20,22) INCHIAUX=WKAZEVUZAKRWHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120466 SCANS=18031 65.038986 78683.0 65.333717 3052.0 84.081093 5197.0 84.959923 10713.0 90.830238 2885.0 90.976791 3647.0 91.054337 3674910.0 92.389427 3483.0 104.29464 2956.0 108.081322 3333.0 118.666924 2826.0 120.044777 3440.0 132.080734 4219.0 133.064743 13756.0 136.230377 2628.0 136.617645 2755.0 199.952408 2683.0 201.181442 2645.0 204.933746 3568.0 206.0448 12936.0 286.288391 2775.0 295.074554 5075.0 295.108215 105380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120467 PEPMASS=293.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-hydroxy-2-oxo(3-hydroquinolyl))-N-benzylcarboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCc1ccccc1)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C17H14N2O3/c20-15-12-8-4-5-9-13(12)19-17(22)14(15)16(21)18-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)(H2,19,20,22) INCHIAUX=WKAZEVUZAKRWHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120467 SCANS=18032 54.913219 2479.0 65.998154 85879.0 66.761398 2641.0 68.995483 6541.0 72.126808 2580.0 82.421577 3347.0 92.99559 26651.0 101.347366 2775.0 102.034843 17594.0 104.314583 3081.0 112.115967 2952.0 118.029953 4048.0 130.992386 12300.0 136.247131 3591.0 142.029785 1722579.0 156.03273 5693.0 158.024734 15393.0 160.040237 77717.0 184.02771 17333.0 186.019592 1488877.0 188.88176 2922.0 204.030258 24599.0 209.387482 10794.0 212.38063 2813.0 237.935791 2843.0 242.985428 14696.0 275.083801 3354.0 292.985199 84158.0 293.093323 1412812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120468 PEPMASS=312.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccccc1 INCHI=InChI=1S/C16H13N3O2S/c20-14(17-11-6-2-1-3-7-11)10-22-16-18-13-9-5-4-8-12(13)15(21)19-16/h1-9H,10H2,(H,17,20)(H,18,19,21) INCHIAUX=KDRIURZVJMYZNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120468 SCANS=18033 53.039021 6675.0 74.137527 3117.0 74.263344 2721.0 77.039177 6072.0 79.054489 30940.0 82.388931 2984.0 84.959534 4412.0 91.054222 14944.0 92.368393 2887.0 94.065117 54900.0 104.049171 32148.0 105.033203 18247.0 106.056709 5443.0 106.065048 229384.0 132.044312 2545327.0 145.039658 4087.0 150.054871 588950.0 162.00058 24145.0 191.027161 506580.0 193.042557 3201.0 219.022018 2264596.0 250.94809 3640.0 260.933289 10705.0 288.927399 5513.0 312.078979 74443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120469 PEPMASS=310.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccccc1 INCHI=InChI=1S/C16H13N3O2S/c20-14(17-11-6-2-1-3-7-11)10-22-16-18-13-9-5-4-8-12(13)15(21)19-16/h1-9H,10H2,(H,17,20)(H,18,19,21) INCHIAUX=KDRIURZVJMYZNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120469 SCANS=18034 50.2258 2401.0 57.97514 217146.0 67.973824 2432.0 69.028282 2928.0 76.765404 2630.0 77.904037 2430.0 82.40036 3461.0 92.37587 2530.0 92.382042 3132.0 107.338387 3017.0 110.849426 2745.0 116.037743 4566.0 117.045891 753261.0 118.657043 2944.0 130.156677 2600.0 145.040802 164230.0 157.969162 3021.0 161.035522 42933.0 176.004776 38876.0 177.012802 479006.0 177.224274 2772.0 189.013077 75173.0 189.031876 4713.0 190.021042 4406.0 190.038498 24812.0 191.028397 225102.0 209.660919 6008.0 217.007339 69125.0 225.149445 4039.0 236.082916 2109360.0 242.176254 16651.0 243.518387 2942.0 264.158325 23477.0 310.065613 236029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120470 PEPMASS=334.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-phenylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccccc1 INCHI=InChI=1S/C16H13N3O2S/c20-14(17-11-6-2-1-3-7-11)10-22-16-18-13-9-5-4-8-12(13)15(21)19-16/h1-9H,10H2,(H,17,20)(H,18,19,21) INCHIAUX=KDRIURZVJMYZNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120470 SCANS=18035 54.200169 2362.0 64.058311 2250.0 82.387573 3320.0 89.548347 2244.0 101.209084 2588.0 104.272789 2639.0 104.399788 2334.0 115.092484 2337.0 118.63578 2537.0 136.195862 2637.0 160.732346 2478.0 213.009567 2150.0 237.08078 2292.0 241.003876 31916.0 244.093475 9337.0 245.102448 4599.0 248.088806 4530.0 258.0784 3617.0 259.08078 16190.0 262.104279 3628.0 273.098511 4173.0 275.081818 4059.0 276.084351 20284.0 287.077789 10028.0 288.083008 16073.0 289.097443 2588.0 290.099792 38847.0 291.108063 10856.0 301.090851 8731.0 302.100128 22864.0 303.070526 11279.0 304.079559 9796.0 318.093964 31480.0 319.101257 4100.0 334.060791 777972.0 334.125641 150175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120471 PEPMASS=299.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Auraptene CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ INCHIAUX=RSDDHGSKLOSQFK-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120471 SCANS=18036 53.03904 7031.0 55.054729 5697.0 57.070358 16386.0 58.65337 3104.0 65.03894 22331.0 67.054604 77538.0 68.997322 19222.0 69.066368 4736.0 69.070259 87723.0 79.054451 72627.0 81.070107 637081.0 83.085648 6728.0 89.038658 7251.0 90.360497 2963.0 91.054321 449923.0 93.070007 11398.0 95.048729 4050.0 95.085564 269165.0 97.101257 4451.0 103.053596 3319.0 105.069733 13766.0 107.049057 792348.0 109.101181 15698.0 115.054268 6437.0 117.069603 18945.0 119.049072 652312.0 121.180367 2960.0 128.062042 6223.0 129.069565 6518.0 131.049332 7213.0 131.08551 3020.0 133.02832 2954.0 133.064102 21327.0 133.100632 3590.0 135.043976 62393.0 137.132401 170035.0 141.069824 3467.0 145.028717 3707.0 145.063904 12927.0 147.043182 11757.0 155.085785 15049.0 159.043945 74758.0 159.080414 3545.0 159.116364 4949.0 161.059738 11979.0 163.038788 4705256.0 173.059586 36975.0 175.038727 75057.0 176.04718 3720.0 178.338318 3236.0 187.039215 3957.0 187.074661 20711.0 189.054184 152065.0 190.062088 15510.0 197.131805 6312.0 201.034821 3732.0 201.054428 72373.0 203.069824 60942.0 210.082413 5360.0 211.148117 6242.0 215.069809 95416.0 217.084732 4348.0 227.069366 5616.0 228.077728 4408.0 229.084579 13021.0 231.101776 4761.0 243.099518 3747.0 253.194412 31874.0 299.163635 652436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120472 PEPMASS=321.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Auraptene CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+ INCHIAUX=RSDDHGSKLOSQFK-RVDMUPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120472 SCANS=18037 57.88792 2001.0 59.560108 2421.0 73.684952 2190.0 75.52607 2383.0 79.010246 2061.0 135.855042 2244.0 157.970291 2770.0 169.955185 2180.0 185.020187 18350.0 211.357086 2712.0 232.419189 2210.0 321.145325 194700.0 321.239014 102631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120473 PEPMASS=464.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[3-(3,4-dimethylphenyl)adamantanyl]methyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC INCHI=InChI=1S/C29H37NO4/c1-18-6-7-23(8-19(18)2)29-14-20-9-21(15-29)13-28(12-20,16-29)17-30-27(31)22-10-24(32-3)26(34-5)25(11-22)33-4/h6-8,10-11,20-21H,9,12-17H2,1-5H3,(H,30,31) INCHIAUX=ZPVQMYRFHAQJAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120473 SCANS=18038 53.038971 7745.0 54.000092 3386.0 55.054642 8302.0 55.161961 3884.0 65.038818 36276.0 67.054527 86721.0 69.070213 19037.0 71.08596 5724.0 71.471283 3419.0 77.038727 5625.0 79.054428 160890.0 81.033363 11465.0 81.070091 124733.0 91.054237 293973.0 93.033333 18414.0 93.069893 266447.0 93.075203 3711.0 94.041313 6024.0 95.049187 6694.0 95.085503 213412.0 96.057198 4987.0 103.053993 7865.0 104.061974 6555.0 105.069733 413363.0 107.085297 90895.0 109.064636 59504.0 109.101143 32739.0 111.043839 20975.0 115.054222 7769.0 117.06974 32658.0 119.085403 2217122.0 121.100983 84359.0 122.035622 4926.0 123.044167 6150.0 124.051529 30492.0 125.059753 6006.0 129.069641 6448.0 130.07724 5468.0 131.085556 25082.0 133.100967 196953.0 137.059692 20465.0 138.067322 83107.0 139.038773 145985.0 139.075073 36794.0 142.07724 18197.0 143.08519 34153.0 144.093018 7994.0 145.100967 197677.0 145.113754 7581.0 147.116562 123121.0 152.046463 31034.0 154.062195 1555490.0 155.085556 25115.0 156.041519 4434.0 156.09343 48934.0 157.100922 146615.0 159.116531 99824.0 167.084869 12404.0 168.093216 39250.0 169.085678 247524.0 169.101135 100573.0 171.11644 130595.0 173.13205 28164.0 182.10878 48739.0 183.116516 163981.0 185.131897 30037.0 190.122223 17442.0 195.064835 277909.0 196.123856 7405.0 197.132263 144567.0 211.14772 29078.0 212.091003 19838.0 213.235443 4144.0 225.165253 4731.0 253.194611 38021.0 334.783264 5059.0 449.258881 5387.0 464.278503 3269602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120474 PEPMASS=486.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[3-(3,4-dimethylphenyl)adamantanyl]methyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC INCHI=InChI=1S/C29H37NO4/c1-18-6-7-23(8-19(18)2)29-14-20-9-21(15-29)13-28(12-20,16-29)17-30-27(31)22-10-24(32-3)26(34-5)25(11-22)33-4/h6-8,10-11,20-21H,9,12-17H2,1-5H3,(H,30,31) INCHIAUX=ZPVQMYRFHAQJAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120474 SCANS=18039 51.172359 2856.0 55.265961 2618.0 71.610603 3055.0 78.60788 2773.0 92.385193 3367.0 118.663681 3443.0 135.870422 3271.0 208.609985 11493.0 252.396927 3393.0 284.518036 3335.0 303.193909 4249.0 486.260468 2601932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120475 PEPMASS=498.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[3-(3,4-dimethylphenyl)adamantanyl]methyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC INCHI=InChI=1S/C29H37NO4/c1-18-6-7-23(8-19(18)2)29-14-20-9-21(15-29)13-28(12-20,16-29)17-30-27(31)22-10-24(32-3)26(34-5)25(11-22)33-4/h6-8,10-11,20-21H,9,12-17H2,1-5H3,(H,30,31) INCHIAUX=ZPVQMYRFHAQJAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120475 SCANS=18040 73.975883 2528.0 74.847878 2290.0 136.254791 3031.0 151.622971 2437.0 187.57518 2654.0 231.355911 2740.0 497.972534 4411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120476 PEPMASS=508.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[3-(3,4-dimethylphenyl)adamantanyl]methyl}(3,4,5-trimethoxyphenyl)carboxami de CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC23CC4CC(C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC INCHI=InChI=1S/C29H37NO4/c1-18-6-7-23(8-19(18)2)29-14-20-9-21(15-29)13-28(12-20,16-29)17-30-27(31)22-10-24(32-3)26(34-5)25(11-22)33-4/h6-8,10-11,20-21H,9,12-17H2,1-5H3,(H,30,31) INCHIAUX=ZPVQMYRFHAQJAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120476 SCANS=18041 92.402863 3107.0 99.92601 15047.0 102.91095 2423.0 136.247543 3002.0 220.700653 3141.0 235.92572 2826.0 508.144226 13846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120477 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-formyl-6-methoxyphenyl morpholine-4-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1OC(=O)N1CCOCC1 INCHI=InChI=1S/C13H15NO5/c1-17-11-3-2-10(9-15)8-12(11)19-13(16)14-4-6-18-7-5-14/h2-3,8-9H,4-7H2,1H3 INCHIAUX=NRVUFSWVIXWMBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120477 SCANS=18042 60.044891 40362.0 62.77356 2560.0 65.966454 2651.0 67.088814 3123.0 70.029152 1982494.0 72.044617 10430.0 79.054329 3311.0 84.960281 2468.0 88.039413 5663.0 104.275871 3279.0 111.055038 5790.0 114.055 2374644.0 124.041702 2744.0 127.54055 2553.0 136.198288 2856.0 158.346939 3177.0 246.434555 2521.0 266.070801 5186.0 266.101776 122673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120478 PEPMASS=288.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-formyl-6-methoxyphenyl morpholine-4-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1OC(=O)N1CCOCC1 INCHI=InChI=1S/C13H15NO5/c1-17-11-3-2-10(9-15)8-12(11)19-13(16)14-4-6-18-7-5-14/h2-3,8-9H,4-7H2,1H3 INCHIAUX=NRVUFSWVIXWMBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120478 SCANS=18043 54.805729 1931.0 58.44836 1930.0 73.941498 2402.0 84.959549 2595.0 87.094063 2385.0 114.054443 4199.0 138.923111 1922.0 143.445618 2289.0 226.974396 11692.0 288.083771 248579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120479 PEPMASS=368.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O2S/c1-10-4-6-12(7-5-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=UDFCQTBFAYDADD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120479 SCANS=18044 66.751633 2941.0 69.033928 52145.0 91.05442 14477.0 117.069733 6898.0 118.065071 1886124.0 119.049088 15492.0 136.075745 4746.0 159.091431 6721.0 180.746216 3199.0 183.033676 15228.0 185.436707 3792.0 186.091232 2723860.0 186.750763 3252.0 213.06813 3409.0 227.117599 16710.0 282.936066 4173.0 368.11673 160825.0 368.160736 14127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120480 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O2S/c1-10-4-6-12(7-5-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=UDFCQTBFAYDADD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120480 SCANS=18045 53.121429 2693.0 67.237953 2763.0 69.033852 36855.0 91.05439 7208.0 91.796837 2966.0 92.395607 4021.0 96.007797 2635.0 101.526016 2768.0 115.190308 2925.0 117.069778 5443.0 118.065041 1493321.0 140.384308 2932.0 149.382812 3215.0 159.091721 6156.0 186.091171 1113604.0 204.007538 47606.0 205.015213 298921.0 269.015961 5670.0 305.863678 2885.0 319.730957 3412.0 390.098846 2325981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120481 PEPMASS=366.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-methyl-8-{[5-methyl-2-(4-methylphenyl)(1,3-oxazol-4-yl)]methylthio}hydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nc(CSc3nc4c(O)ncnc4n3C)c(C)o2)cc1 INCHI=InChI=1S/C18H17N5O2S/c1-10-4-6-12(7-5-10)17-21-13(11(2)25-17)8-26-18-22-14-15(23(18)3)19-9-20-16(14)24/h4-7,9H,8H2,1-3H3,(H,19,20,24) INCHIAUX=UDFCQTBFAYDADD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120481 SCANS=18046 55.867779 2632.0 57.585072 2599.0 57.974998 21158.0 65.998039 5412.0 68.348213 2447.0 68.995354 12231.0 80.916588 118505.0 87.924881 3451.0 91.223373 2470.0 103.920097 5929.0 104.313057 2889.0 110.248894 2648.0 112.985443 11332.0 118.679817 2930.0 122.036507 3144.0 137.824646 2819.0 138.013657 11128.0 147.030945 22954.0 149.046799 32908.0 174.956268 6218.0 179.003265 167721.0 180.011185 1603959.0 181.018951 172109.0 185.974442 5422.0 229.964279 78208.0 271.95285 12502.0 275.946564 3079.0 297.951477 40569.0 366.102509 176476.0 574.504333 3096.0 676.88092 3139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120482 PEPMASS=263.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120482 SCANS=18047 52.024471 2926.0 53.002819 2997.0 53.039021 14502.0 55.018169 5314.0 55.054661 7058.0 57.03392 6186.0 57.070469 3377.0 62.600849 2695.0 65.03904 3775.0 67.054588 59673.0 69.033813 584446.0 69.070099 18810.0 71.049408 125674.0 77.873444 2669.0 79.020988 2930.0 79.054314 38668.0 81.033546 4045.0 81.070213 38131.0 83.049133 33405.0 91.054298 87597.0 93.069939 84016.0 95.049118 49585.0 95.085579 39094.0 97.064667 23220.0 99.043991 61793.0 103.054222 14063.0 104.29496 2759.0 105.033791 3251.0 105.069778 127045.0 107.048973 14050.0 107.085388 36217.0 109.02816 4643.0 109.064621 38442.0 109.101219 50252.0 111.080879 3272.0 113.059181 4844.0 114.435707 2718.0 115.054207 5431.0 116.062103 3391.0 117.069504 28946.0 119.048958 12462.0 119.075981 5964.0 119.085426 183822.0 121.064583 72878.0 121.100983 18356.0 122.072197 13404.0 123.04348 17916.0 123.080322 54060.0 125.0597 4386.0 127.038689 6720.0 128.061813 70171.0 129.06958 86502.0 129.577454 2795.0 130.077759 6317.0 131.050461 3503.0 131.085373 51879.0 132.056747 11074.0 133.064697 47229.0 133.101105 85709.0 134.073227 4048.0 135.0802 30829.0 137.09613 75008.0 141.070007 23150.0 142.077728 26663.0 143.085403 141033.0 144.056503 3457.0 144.092972 16737.0 145.064316 21977.0 145.101181 35878.0 146.07283 21366.0 147.080292 218137.0 147.116425 39195.0 148.088516 4009.0 149.059769 5274.0 149.096085 25698.0 151.075134 6637.0 153.069321 6409.0 155.084518 23049.0 155.106247 14447.0 156.093262 89499.0 157.064499 60318.0 157.100708 23354.0 158.072235 23890.0 158.108856 3645.0 159.080078 46161.0 159.116058 5151.0 160.088455 30528.0 161.060135 19683.0 161.095886 115561.0 161.132034 42374.0 165.069595 13210.0 165.09024 25554.0 166.077637 24452.0 168.09256 3650.0 169.064407 25278.0 171.080215 423834.0 171.116165 94281.0 172.088058 267822.0 173.095871 24508.0 173.132431 3745.0 174.066437 4132.0 174.103745 23280.0 175.07515 39234.0 175.111267 32268.0 181.100876 21220.0 183.079788 4808.0 184.087982 124629.0 185.096313 4663.0 187.074814 3647.0 189.091446 30006.0 189.12706 118346.0 191.10675 13687.0 193.085648 4417.0 199.111481 206441.0 201.126633 14456.0 202.096313 3199.0 203.105316 5005.0 207.13768 5983.0 217.121872 123164.0 227.105667 15105.0 235.132736 50773.0 245.116928 44933.0 251.528198 3708.0 263.127319 1921506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120483 PEPMASS=263.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120483 SCANS=18048 53.002659 5694.0 53.03915 13720.0 55.018299 4683.0 55.05471 17468.0 57.033939 6693.0 65.039017 6406.0 67.054604 76142.0 68.345047 3082.0 69.033897 691672.0 69.070267 16201.0 71.04953 149487.0 76.402046 3101.0 79.054466 40094.0 81.033493 6763.0 81.070107 42498.0 83.049278 41941.0 91.054367 89832.0 92.378418 3079.0 93.069992 92356.0 95.049187 51520.0 95.085617 44778.0 97.064522 29991.0 99.044022 61063.0 103.054199 15336.0 105.069893 136876.0 107.049133 18732.0 107.085518 48901.0 109.028313 11127.0 109.064842 36021.0 109.10112 46476.0 111.043663 3978.0 111.079933 4210.0 113.059677 4140.0 115.054314 11905.0 117.069969 28081.0 119.049103 14111.0 119.085571 201433.0 121.064796 87248.0 121.101013 15595.0 121.815979 2866.0 122.072487 13948.0 123.043793 16631.0 123.080421 56365.0 125.059486 14729.0 127.03891 12606.0 127.075546 3402.0 128.062012 90793.0 129.069702 80320.0 130.07782 11318.0 131.048767 2968.0 131.085464 41938.0 132.057129 4458.0 133.064911 47596.0 133.101151 100731.0 134.07193 3948.0 135.044174 3825.0 135.080276 44943.0 137.096176 96573.0 141.069656 22814.0 142.077438 21946.0 143.085526 146018.0 144.093185 22453.0 145.064758 21785.0 145.101181 33170.0 146.072342 20374.0 147.043915 3771.0 147.080414 255640.0 147.11644 48136.0 148.088135 3993.0 149.059586 14466.0 149.0961 25894.0 151.075485 5435.0 153.069641 12297.0 155.085724 26830.0 155.105652 10532.0 156.093307 120786.0 157.064911 63448.0 157.100555 27892.0 158.072205 23769.0 159.080154 50275.0 159.115616 6089.0 160.088501 33095.0 161.060226 22848.0 161.096069 138382.0 161.132019 57009.0 163.075394 6530.0 163.111633 3522.0 165.069489 12711.0 165.091171 28145.0 166.077972 25024.0 169.064774 29038.0 171.080353 446692.0 171.116287 113105.0 172.088165 276697.0 173.095337 26041.0 174.067856 10904.0 174.103577 32735.0 175.075455 37956.0 175.111832 30684.0 177.09111 3745.0 181.101028 24282.0 183.080246 5933.0 184.08815 151300.0 185.095444 5512.0 187.074127 4861.0 188.082443 3966.0 189.053604 3207.0 189.09198 30693.0 189.127136 126427.0 191.106445 12063.0 193.085892 10814.0 197.094742 3439.0 199.111618 253797.0 201.127106 12395.0 202.099335 4551.0 203.106476 4821.0 207.137695 11334.0 208.195541 13076.0 212.082596 4137.0 217.122131 135609.0 217.146103 4295.0 227.105591 16634.0 235.132751 51083.0 245.116058 38513.0 263.127502 2091175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120484 PEPMASS=307.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120484 SCANS=18049 59.602249 2056.0 61.608311 2388.0 66.766319 2148.0 102.956932 34804.0 104.239113 2297.0 135.081635 2585.0 144.457901 2279.0 146.961243 5463.0 166.84346 2507.0 174.95607 4249.0 183.081955 8614.0 197.097824 4300.0 199.112518 42556.0 210.659363 2438.0 214.926529 165579.0 216.943207 3150.0 232.937088 15491.0 237.742416 2258.0 243.103165 5089.0 260.932129 31590.0 261.112396 17912.0 278.94281 40964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120485 PEPMASS=307.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120485 SCANS=18050 70.547813 1939.0 71.583443 2111.0 81.825569 2139.0 90.804123 2350.0 102.956741 10523.0 112.98571 2446.0 127.344109 2545.0 169.941208 2174.0 170.131943 2446.0 199.112793 12234.0 214.926666 90483.0 214.94989 3042.0 227.983734 2257.0 232.937805 10154.0 260.932068 14997.0 261.113159 3620.0 278.942963 18910.0 305.70932 2495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120486 PEPMASS=261.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120486 SCANS=18051 53.038021 2009.0 55.173409 2237.0 69.034142 13946.0 83.016098 2412.0 83.049942 5101.0 107.050194 26744.0 120.057838 2650.0 121.065483 3039.0 135.081543 38943.0 147.081177 4684.0 157.102402 2758.0 159.081161 3798.0 170.073929 10640.0 171.082001 3015.0 172.052887 14734.0 173.060928 11290.0 173.984039 2215.0 175.1129 3406.0 183.08165 146047.0 184.089355 17145.0 187.07692 2556.0 187.096817 2646.0 189.128372 5295.0 197.097275 111704.0 199.113007 516356.0 201.056061 17558.0 214.926605 43636.0 216.080078 3995.0 217.123108 17913.0 232.938385 2734.0 243.102539 34361.0 260.931976 10400.0 261.113129 61797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120487 PEPMASS=261.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST057153 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C2=C(C)CC(O)C3C(C)C(=O)OC3C12 INCHI=InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13+,14+/m0/s1 INCHIAUX=YMUOZXZDDBRJEP-MSOMCAFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120487 SCANS=18052 50.481682 2029.0 61.940338 2164.0 69.034111 14959.0 83.049896 3739.0 85.527237 2234.0 101.961807 2322.0 107.050117 36897.0 118.673477 2970.0 120.058037 4091.0 121.065697 9177.0 135.081543 65717.0 145.065491 3486.0 147.081512 3308.0 157.102493 13280.0 158.073471 2561.0 159.046005 3083.0 159.08136 10033.0 170.073166 14584.0 172.052673 23945.0 173.060425 16211.0 175.112503 5645.0 177.211777 2335.0 181.101746 2798.0 183.08136 234294.0 184.08963 21144.0 189.127396 3762.0 195.080841 3084.0 197.076324 4247.0 197.097092 156245.0 199.112717 707261.0 201.056015 26362.0 213.092529 4378.0 214.926743 22915.0 216.079132 11878.0 217.123764 22634.0 225.093582 2638.0 232.934158 3382.0 243.102631 45803.0 247.16568 2615.0 260.932678 3270.0 261.112946 81886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120488 PEPMASS=290.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,8-dichloro-2-phenylchromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(Cl)cc(Cl)cc12 INCHI=InChI=1S/C15H8Cl2O2/c16-10-6-11-13(18)8-14(9-4-2-1-3-5-9)19-15(11)12(17)7-10/h1-8H INCHIAUX=GDMGCDYCMWRPOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120488 SCANS=18053 53.03936 2662.0 57.070351 3830.0 58.024029 2618.0 60.545361 2654.0 63.32156 2471.0 65.774513 2674.0 70.98291 2809.0 71.085983 4343.0 84.959869 2971.0 84.984222 41593.0 88.844261 2919.0 88.884903 2646.0 89.059891 12307.0 102.046471 9289.0 103.054237 101873.0 105.033699 32140.0 112.978867 5456.0 120.960739 19978.0 126.994087 4428.0 128.002411 10048.0 129.03334 63370.0 132.960556 20904.0 144.960693 2441.0 151.096313 4176.0 152.062714 2345.0 153.98143 2804.0 160.955811 40234.0 162.970917 26967.0 165.069412 40871.0 171.992325 5653.0 172.967163 52566.0 176.062302 10204.0 188.9505 91292.0 192.057007 10000.0 199.030975 58382.0 200.038361 27614.0 206.960571 37776.0 212.038864 50692.0 220.052017 4529.0 221.060043 4271.0 227.025421 17837.0 228.033432 229687.0 235.007767 25039.0 255.020172 36288.0 256.02829 44443.0 290.997131 2565387.0 398.709198 2791.0 427.935028 3302.0 476.920532 3012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120489 PEPMASS=342.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-(2-imidazol-4-ylethyl)-2-(3-methoxyphenyl)-5-oxo-3-pyrrol ine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2cnc[nH]2)c1 INCHI=InChI=1S/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,16,23H,6-7H2,1-2H3,(H,19,20) INCHIAUX=UQMOXDGZRXGLEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120489 SCANS=18054 51.50433 7211.0 67.04216 31402.0 68.049957 767891.0 69.033951 94872.0 69.045197 162841.0 79.054626 33208.0 81.045128 1151803.0 82.052818 193447.0 82.803886 10283.0 83.060699 129324.0 91.054611 14511.0 92.377296 9302.0 93.045242 60557.0 94.05291 113045.0 95.060623 11825676.0 95.772003 8090.0 96.044159 11665.0 96.068611 61044.0 99.055649 18377.0 103.054443 57555.0 105.070007 62719.0 107.060318 57488.0 109.040367 9714.0 109.063751 32238.0 110.071449 132040.0 112.087082 105622.0 115.054733 8063.0 118.041367 196652.0 119.060143 8630.0 120.055801 116512.0 120.068321 10159.0 121.039223 9695.0 121.064827 80745.0 121.075256 22300.0 122.023933 18420.0 122.071457 83949.0 128.058945 13916.0 133.064896 850022.0 134.060272 43170.0 134.071152 300783.0 135.044647 17601.0 136.076233 22504.0 136.087036 250791.0 138.066299 104096.0 144.056885 75468.0 145.064529 82171.0 146.071762 13825.0 147.080109 13645.0 148.075577 20015.0 149.083633 35320.0 150.091415 256633.0 154.064514 17196.0 159.067322 15100.0 159.080688 218969.0 160.075577 62408.0 161.05983 3586596.0 162.091476 15478.0 170.060287 10137.0 172.075729 176891.0 173.058777 11325.0 173.083359 91567.0 174.068192 26460.0 174.091431 329883.0 175.075577 36311.0 176.070618 73910.0 182.059631 28928.0 183.06694 15013.0 184.075912 58454.0 185.059998 206265.0 186.091476 298132.0 187.075836 107809.0 188.070465 283486.0 188.107193 14889.0 190.086411 9551.0 197.083817 57471.0 198.091843 45931.0 199.062668 19127.0 200.070572 149867.0 200.105408 12001.0 201.078339 39228.0 202.086334 474084.0 203.070511 231199.0 204.065353 13791.0 205.073654 10454.0 210.092651 65280.0 211.086563 45824.0 212.070786 53697.0 213.077988 33608.0 213.100464 14543.0 214.086121 430755.0 215.094025 121721.0 216.076828 204978.0 216.102066 166017.0 217.086166 10342.0 221.07254 10218.0 222.079376 41042.0 225.078171 55239.0 225.102493 90915.0 226.093109 18202.0 227.118439 15159.0 228.06456 16251.0 228.103378 58964.0 229.072006 10285.0 230.081284 764051.0 230.128296 38562.0 236.094406 19985.0 237.102997 90611.0 238.099472 135497.0 239.104904 142080.0 240.112473 14670.0 242.081482 55208.0 242.128036 8952.0 243.089493 56781.0 244.098129 60800.0 244.14389 19090.0 245.766327 8748.0 249.089859 39660.0 251.114105 14935.0 252.113281 77843.0 253.096466 46052.0 253.121658 53528.0 254.098663 17134.0 254.128891 517419.0 255.113205 145028.0 256.097412 14418.0 263.10556 41847.0 264.113464 142596.0 265.096313 53351.0 265.121582 49977.0 266.092072 197066.0 266.97403 10406.0 267.099304 162827.0 268.144379 17925.0 278.129089 41368.0 279.110504 11021.0 280.107788 151692.0 281.115845 1736113.0 282.123627 1621796.0 291.099121 10457.0 296.139008 251787.0 297.122498 11320.0 299.126862 96866.0 300.13446 21309.0 306.122894 41222.0 309.111053 15471.0 324.134186 5212709.0 327.117493 10867.0 342.144775 12690231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120490 PEPMASS=340.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-(2-imidazol-4-ylethyl)-2-(3-methoxyphenyl)-5-oxo-3-pyrrol ine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2cnc[nH]2)c1 INCHI=InChI=1S/C18H19N3O4/c1-11(22)15-16(12-4-3-5-14(8-12)25-2)21(18(24)17(15)23)7-6-13-9-19-10-20-13/h3-5,8-10,16,23H,6-7H2,1-2H3,(H,19,20) INCHIAUX=UQMOXDGZRXGLEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120490 SCANS=18055 51.605782 2456.0 52.833679 2146.0 62.102341 2308.0 64.114937 2670.0 67.029587 2706.0 81.045547 14454.0 85.630737 2532.0 86.024406 4709.0 93.04557 10438.0 104.306824 2802.0 105.070976 3843.0 108.056793 15350.0 110.072166 26982.0 112.976334 2779.0 115.054947 4188.0 117.070938 15346.0 118.041496 2482.0 119.050102 2921.0 127.463158 2742.0 131.0504 9873.0 133.065872 16713.0 134.03598 4143.0 136.040543 5056.0 136.051498 83634.0 145.029419 70053.0 145.065826 138404.0 146.037308 21251.0 147.045517 5640.0 147.081589 4266.0 157.065674 3767.0 159.045273 2522.0 160.053085 13964.0 161.023529 8728.0 161.06102 27085.0 162.055954 3397.0 175.076279 35303.0 176.071823 4728.0 177.055283 3181.0 178.027252 57750.0 185.047928 5073.0 187.040359 3580.0 188.04808 26747.0 192.041412 4099.0 200.072159 10946.0 202.049881 4542.0 203.071594 3140.0 204.066162 5481.0 218.08284 10748.0 228.067093 23791.0 230.045853 52612.0 246.075897 4071.0 268.147064 2878.0 270.125153 11376.0 298.119598 353396.0 313.314209 2650.0 322.118713 3625.0 325.106445 11398.0 340.130066 764098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120491 PEPMASS=375.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenyl(2-hydrobenzotriazol-5-yl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3nn(-c4ccccc4)nc3c2)cc1OC INCHI=InChI=1S/C21H18N4O3/c1-27-19-11-8-14(12-20(19)28-2)21(26)22-15-9-10-17-18(13-15)24-25(23-17)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,26) INCHIAUX=KMUJUXYSXQZEPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120491 SCANS=18056 50.01569 3996.0 51.023441 4488.0 53.03907 80322.0 55.018211 7099.0 65.038872 15303.0 66.046822 51713.0 67.054466 5574.0 68.997353 18984.0 69.033783 13799.0 75.044167 3873.0 77.038841 16920.0 78.046967 3105.0 79.018318 12002.0 79.054497 216973.0 81.033783 23118.0 81.070137 40776.0 82.041367 17997.0 82.393356 3172.0 83.049187 5757.0 84.157356 2767.0 91.054108 14993.0 92.025558 11230.0 92.371094 3572.0 93.033142 4328.0 94.035118 4798.0 94.041412 117621.0 95.01236 5619.0 95.049263 30984.0 98.036293 29047.0 104.278137 3706.0 105.033371 24464.0 105.04496 4255.0 107.012718 5282.0 107.048691 20481.0 109.028374 64956.0 109.064774 112893.0 110.036087 3896.0 111.00753 28226.0 121.028557 20920.0 122.03614 166169.0 124.051773 5503.0 125.059891 3898.0 126.031013 84692.0 136.145157 2689.0 137.02356 12469.0 137.059433 5670.0 139.075424 5280.0 139.912811 2775.0 141.054443 27918.0 154.02597 14564.0 155.070129 113229.0 165.054489 3845505.0 237.076752 13600.0 375.144531 450864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120492 PEPMASS=373.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenyl(2-hydrobenzotriazol-5-yl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3nn(-c4ccccc4)nc3c2)cc1OC INCHI=InChI=1S/C21H18N4O3/c1-27-19-11-8-14(12-20(19)28-2)21(26)22-15-9-10-17-18(13-15)24-25(23-17)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,26) INCHIAUX=KMUJUXYSXQZEPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120492 SCANS=18057 55.167938 3233.0 63.026299 2268.0 67.018547 30320.0 68.997864 12356.0 69.034233 67296.0 71.013039 2792.0 73.965973 2972.0 76.878761 2581.0 79.018753 13216.0 81.034363 16311.0 82.411087 3790.0 84.256447 3003.0 85.028999 2993.0 92.389793 2803.0 92.995461 5049.0 93.034607 22319.0 95.013733 60346.0 97.029442 37027.0 103.6334 3070.0 105.022049 433011.0 107.014008 125062.0 108.990608 23647.0 121.029716 35283.0 123.008797 52534.0 125.024597 12474.0 131.025208 3173.0 137.024857 3179.0 138.032654 3263.0 145.013153 2776.0 146.960754 5846.0 149.011841 12354.0 174.955612 5469.0 180.06897 4532.0 192.989517 30489.0 194.049881 2945.0 203.266815 2961.0 208.052124 3713.0 209.083008 29791.0 214.992935 2395.0 216.989136 14187.0 235.062134 9857.0 236.9785 33719.0 237.042099 3980.0 266.984955 31134.0 270.080841 4617.0 271.097626 11117.0 273.482666 2728.0 282.982819 2902.0 286.098541 6817.0 287.094849 19318.0 298.086121 30865.0 299.09256 26542.0 300.078247 4112.0 304.917297 4531.0 304.982666 4461.0 314.081635 42249.0 315.089783 36482.0 327.089294 70483.0 329.104462 75713.0 332.978668 27005.0 339.088501 19429.0 341.106873 3849.0 342.075928 151167.0 343.08371 221837.0 352.982727 5833.0 355.084351 26987.0 357.099304 179202.0 358.107025 69873.0 373.130707 1348658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120493 PEPMASS=397.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenyl(2-hydrobenzotriazol-5-yl))carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3nn(-c4ccccc4)nc3c2)cc1OC INCHI=InChI=1S/C21H18N4O3/c1-27-19-11-8-14(12-20(19)28-2)21(26)22-15-9-10-17-18(13-15)24-25(23-17)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,26) INCHIAUX=KMUJUXYSXQZEPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120493 SCANS=18058 59.943161 2397.0 61.009029 2203.0 63.727329 2136.0 66.744713 2844.0 119.085564 9956.0 141.730026 2390.0 175.623672 2397.0 250.583908 2624.0 275.980072 2167.0 313.332367 2422.0 338.687469 2471.0 397.126617 244440.0 415.136047 12371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120494 PEPMASS=409.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-phenyl(2-hydrobenzotriazol-5-yl))carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc3nn(-c4ccccc4)nc3c2)cc1OC INCHI=InChI=1S/C21H18N4O3/c1-27-19-11-8-14(12-20(19)28-2)21(26)22-15-9-10-17-18(13-15)24-25(23-17)16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,26) INCHIAUX=KMUJUXYSXQZEPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120494 SCANS=18059 66.754982 2211.0 68.155807 2164.0 68.995506 5819.0 78.00042 2661.0 80.080467 2177.0 92.390953 3385.0 92.995483 4250.0 98.075653 2343.0 105.022346 3061.0 112.985786 2511.0 116.996498 3434.0 118.033531 2652.0 136.224518 2559.0 169.468826 2774.0 172.859406 2954.0 180.990067 2858.0 192.990692 2796.0 193.801849 2758.0 212.18927 4598.0 304.984192 13965.0 324.988373 3579.0 342.073944 2572.0 342.980988 3769.0 343.083862 12635.0 357.098694 5412.0 373.131409 36899.0 408.975311 22689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120495 PEPMASS=373.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-[(4-fluorophenyl)carbonyl]piperazinyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C20H21FN2O4/c1-26-17-11-15(12-18(13-17)27-2)20(25)23-9-7-22(8-10-23)19(24)14-3-5-16(21)6-4-14/h3-6,11-13H,7-10H2,1-2H3 INCHIAUX=PQFWIRHWRKARQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120495 SCANS=18060 50.015659 34497.0 51.02338 33470.0 53.039051 26942.0 55.018261 7731.0 55.054722 4444.0 62.001789 3353.0 65.039093 22953.0 66.0467 29935.0 68.026093 60495.0 68.997833 15438.0 69.033867 15882.0 71.029556 60475.0 73.00901 4459.0 73.961052 4146.0 75.023331 22117.0 77.03894 39883.0 79.018127 97256.0 79.054527 240389.0 81.033737 37894.0 81.070229 55987.0 82.030144 3437.0 83.049301 19878.0 92.025887 88421.0 93.03347 24768.0 93.441544 3369.0 94.041481 134906.0 95.029404 6047.0 95.049294 91860.0 96.0205 6408.0 98.036461 8515.0 99.024338 7078.0 105.033867 32350.0 105.044807 24680.0 107.012802 86214.0 107.049088 39597.0 109.064812 320311.0 111.044228 21226.0 113.03965 37496.0 122.036247 2015317.0 123.024094 1721464.0 125.059669 452950.0 135.055206 127045.0 137.059662 81273.0 148.07608 4426.0 154.569183 4448.0 155.070236 4086385.0 157.074463 4394.0 161.648911 3853.0 164.50502 15003.0 165.054642 8940783.0 165.608109 8354.0 178.086212 49700.0 244.947357 4072.0 269.043701 3761.0 332.023315 7218.0 350.033417 4999.0 359.012848 3914.0 373.155273 769862.0 395.026978 3682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120496 PEPMASS=395.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-[(4-fluorophenyl)carbonyl]piperazinyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1 INCHI=InChI=1S/C20H21FN2O4/c1-26-17-11-15(12-18(13-17)27-2)20(25)23-9-7-22(8-10-23)19(24)14-3-5-16(21)6-4-14/h3-6,11-13H,7-10H2,1-2H3 INCHIAUX=PQFWIRHWRKARQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120496 SCANS=18061 52.106201 2196.0 56.96508 2907.0 60.966209 2243.0 61.62249 2561.0 67.078827 2758.0 73.959557 2698.0 84.960152 28127.0 104.294907 2822.0 238.821381 2597.0 372.011536 9233.0 390.021118 3226.0 395.137756 1239104.0 417.176056 2832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120497 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methoxyphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-7-4-11(17)9-14(13)20-15/h2-9,17H,1H3/b15-8- INCHIAUX=CVEOFOQULTXCSE-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120497 SCANS=18062 62.040859 2635.0 73.965927 3891.0 74.256416 2692.0 82.414284 3592.0 84.910294 2274.0 91.019043 23611.0 95.27018 2737.0 104.302879 3826.0 108.021507 5030.0 132.021622 12245.0 135.008667 63397.0 153.019287 23487.0 157.994202 4383.0 195.04509 138081.0 196.053452 21385.0 211.274338 3896.0 211.295074 4250.0 216.989639 3690.0 223.040176 1542713.0 224.047867 205781.0 251.035065 5036.0 252.042938 1657620.0 266.987427 32857.0 267.066406 1535502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120498 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methoxyphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-7-4-11(17)9-14(13)20-15/h2-9,17H,1H3/b15-8- INCHIAUX=CVEOFOQULTXCSE-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120498 SCANS=18063 53.430019 2645.0 55.01841 4236.0 66.046783 4436.0 66.749649 2816.0 68.997589 21021.0 79.05455 27007.0 80.552383 3701.0 81.034042 20780.0 81.711838 2964.0 90.046539 5416.0 91.054268 5089.0 91.218513 2680.0 95.0495 4606.0 97.306923 2830.0 103.054268 17414.0 105.033287 3416.0 105.069946 33304.0 107.049133 159568.0 108.020691 35316.0 115.05423 3491.0 118.041344 391582.0 118.665283 2611.0 121.028526 3535.0 123.04425 13331.0 131.049393 5778.0 133.064835 119478.0 135.043945 11440.0 136.015594 14262.0 137.023407 374024.0 141.070343 5181.0 142.078522 3231.0 147.044098 18690.0 151.038651 3012.0 152.062164 19218.0 153.069992 24722.0 154.026138 119156.0 155.085205 11265.0 156.056976 12162.0 157.064575 6592.0 158.073868 3728.0 163.038925 85708.0 165.070099 23181.0 167.085007 4095.0 168.056259 2682.0 169.065277 20981.0 170.072662 78277.0 171.080521 26805.0 176.046753 5518.0 180.058105 10793.0 181.064774 120387.0 182.072525 79627.0 183.080643 14795.0 184.052139 22047.0 185.09613 15020.0 186.06813 4575.0 195.079803 26078.0 196.088028 4036.0 197.059784 110392.0 198.067474 162604.0 199.075241 18016.0 200.047501 21451.0 208.051224 4577.0 209.05896 36451.0 210.067123 21656.0 211.075928 9715.0 212.045929 11886.0 212.082596 4058.0 213.091003 715553.0 215.588776 2906.0 225.054398 175862.0 226.062302 236350.0 228.043137 4001.0 237.054504 443094.0 238.062836 3174.0 239.067078 5248.0 241.083954 11120.0 241.10878 4615.0 251.069962 3699.0 253.049454 322195.0 254.057022 227551.0 268.067261 3522.0 269.080658 2531299.0 272.633209 3031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120499 PEPMASS=535.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-[(4-methoxyphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1 INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-7-4-11(17)9-14(13)20-15/h2-9,17H,1H3/b15-8- INCHIAUX=CVEOFOQULTXCSE-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120499 SCANS=18064 60.511742 2202.0 62.91861 2977.0 82.412514 3173.0 87.708099 2403.0 118.680397 2812.0 149.915771 2589.0 164.427628 2527.0 168.994308 2305.0 195.045166 4117.0 223.039963 35350.0 224.048355 5528.0 252.043259 81780.0 267.066162 84183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120500 PEPMASS=579.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,3,4-trihydro-5 H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC INCHI=InChI=1S/C30H31BrN2O5/c1-5-38-27-16-19(12-20(31)30(27)37-4)29-28-23(32-21-8-6-7-9-22(21)33-29)13-18(14-24(28)34)17-10-11-25(35-2)26(15-17)36-3/h6-12,15-16,18,29,32-33H,5,13-14H2,1-4H3 INCHIAUX=GATNHYRPUOFIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120500 SCANS=18065 65.038887 7158.0 73.588608 3722.0 86.208672 3397.0 86.790123 3350.0 91.661118 3686.0 92.04953 45597.0 103.053909 9239.0 107.048973 8126.0 116.049171 21387.0 119.050598 5292.0 119.059807 33692.0 124.05143 15260.0 130.065063 297269.0 131.06044 3990.0 133.028534 4181.0 133.075912 283891.0 135.04393 14399.0 137.059631 9015.0 139.075211 28353.0 140.049835 9160.0 142.0522 7427.0 143.060486 4314.0 147.043777 14106.0 147.055206 13587.0 148.051834 26329.0 151.075409 81681.0 155.060928 8952.0 156.068039 171167.0 156.08075 13031.0 157.075897 1687727.0 158.083649 44430.0 159.091476 19558.0 160.038834 5889.0 160.05278 6781.0 161.022842 5656.0 161.058456 4434.0 162.078247 5733.0 163.074951 58449.0 165.054138 4606.0 166.065002 112595.0 167.072922 53911.0 169.076767 5011.0 170.059677 18568.0 170.083755 25818.0 171.091599 7307.0 172.09938 167185.0 173.071823 4914.0 176.046661 25567.0 181.075943 4290.0 182.083511 112483.0 183.091476 840748.0 184.061584 57608.0 184.075058 9864.0 185.070709 1438642.0 187.086838 6193.0 190.073135 23875.0 191.070221 106085.0 194.059769 22777.0 196.063156 29874.0 197.07077 30649.0 198.078247 52741.0 199.086792 65479.0 204.078156 4982.0 207.63356 17621.0 210.078598 36153.0 211.086319 1201144.0 214.969009 5812.0 235.087982 4626.0 237.102036 6382.0 245.10675 23755.0 246.115936 9483.0 247.087173 4835.0 248.095184 4972.0 249.100861 7504.0 257.107666 7211.0 259.120972 4691.0 261.100769 5238.0 263.116669 15811.0 265.095734 29665.0 273.102081 19234.0 274.10968 139343.0 275.115997 9164.0 277.095856 16521.0 279.112396 6152.0 281.129395 4787.0 286.109283 4252.0 287.11618 34106.0 288.126862 7552.0 289.09613 6719.0 291.112305 43766.0 297.112061 4316.0 301.095978 4170.0 303.111511 14455.0 303.226593 6386.0 304.095093 19519.0 305.127686 157050.0 306.99411 6078.0 307.105988 6797.0 307.142181 7954.0 315.113586 32769.0 316.12265 69633.0 317.127045 42701.0 319.106995 48242.0 331.104126 4736.0 333.122559 693057.0 334.129089 25509.0 348.143585 4171.0 349.1539 3989296.0 350.157501 7510.0 385.01767 15590.0 454.405212 4975.0 499.221497 6145.0 579.14624 179953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120501 PEPMASS=601.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,3,4-trihydro-5 H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC INCHI=InChI=1S/C30H31BrN2O5/c1-5-38-27-16-19(12-20(31)30(27)37-4)29-28-23(32-21-8-6-7-9-22(21)33-29)13-18(14-24(28)34)17-10-11-25(35-2)26(15-17)36-3/h6-12,15-16,18,29,32-33H,5,13-14H2,1-4H3 INCHIAUX=GATNHYRPUOFIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120501 SCANS=18066 86.652473 3490.0 136.209961 3993.0 175.664581 3264.0 187.86879 3236.0 285.115967 3207.0 314.00531 5932.0 314.509308 3461.0 315.005615 6690.0 586.105591 8418.0 601.130005 5250191.0 614.455933 3820.0 840.211304 3666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120502 PEPMASS=577.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,3,4-trihydro-5 H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC INCHI=InChI=1S/C30H31BrN2O5/c1-5-38-27-16-19(12-20(31)30(27)37-4)29-28-23(32-21-8-6-7-9-22(21)33-29)13-18(14-24(28)34)17-10-11-25(35-2)26(15-17)36-3/h6-12,15-16,18,29,32-33H,5,13-14H2,1-4H3 INCHIAUX=GATNHYRPUOFIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120502 SCANS=18067 52.91993 2967.0 61.661041 3221.0 65.459084 4051.0 66.708023 3099.0 77.705719 3104.0 78.918541 2748701.0 79.986771 3255.0 82.414597 3269.0 84.078789 3215.0 91.630547 3159.0 104.303467 3015.0 117.045219 5136.0 118.677811 3625.0 130.053574 19067.0 131.061127 528152.0 134.037018 4487.0 143.060715 4262.0 145.040375 37414.0 146.599304 3260.0 146.961182 5436.0 147.043839 3901.0 148.421204 3271.0 162.042694 46553.0 163.050919 15930.0 167.061005 5563.0 174.954681 5615.0 185.931625 12224.0 186.939987 19887.0 188.494324 3130.0 193.076996 4097.0 204.069946 4317.0 208.436523 16690.0 232.064041 3656.0 233.071487 6407.0 245.071747 4719.0 247.089645 4008.0 249.066849 6862.0 260.059937 3907.0 261.065521 6317.0 262.07489 6997.0 263.082703 17649.0 264.66449 3260.0 274.074463 7694.0 274.700226 3291.0 275.083252 7725.0 277.096985 4425.0 286.97876 4101.0 289.06369 3875.0 289.098816 14412.0 293.388306 3903.0 303.075653 3844.0 303.113312 3463.0 304.083282 3341.0 304.911499 4266.0 305.128754 3089.0 317.093781 7152.0 319.106354 4450.0 333.120636 3782.0 334.130951 4505.0 347.138153 5828.0 421.156311 5086.0 439.385529 3622.0 559.123474 140863.0 576.092163 4637.0 577.134399 720896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120503 PEPMASS=623.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-5-ethoxy-4-methoxyphenyl)-2,3,4-trihydro-5 H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc(Br)c1OC INCHI=InChI=1S/C30H31BrN2O5/c1-5-38-27-16-19(12-20(31)30(27)37-4)29-28-23(32-21-8-6-7-9-22(21)33-29)13-18(14-24(28)34)17-10-11-25(35-2)26(15-17)36-3/h6-12,15-16,18,29,32-33H,5,13-14H2,1-4H3 INCHIAUX=GATNHYRPUOFIGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120503 SCANS=18068 107.540138 3029.0 131.06131 148034.0 145.04007 15305.0 162.043365 6822.0 185.932632 4348.0 186.940567 3609.0 319.109253 3200.0 380.760986 3319.0 484.98407 4292.0 515.060425 4371.0 559.123413 17403.0 577.133972 609119.0 668.338013 2976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120504 PEPMASS=472.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(dibenzo[b,d]furan-2-ylsulfonyl)amino]-3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C23H21NO8S/c1-28-19-12-16(23(25)31-4)20(22(30-3)21(19)29-2)24-33(26,27)13-9-10-18-15(11-13)14-7-5-6-8-17(14)32-18/h5-12,24H,1-4H3 INCHIAUX=LWUWUBBAEPLFDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120504 SCANS=18069 52.52948 2600.0 53.67514 3311.0 54.269009 2801.0 65.038643 3172.0 73.951973 2859.0 77.977951 2986.0 82.065338 4926.0 82.39666 3013.0 95.03598 4063.0 110.059937 28012.0 111.043823 5181.0 120.044792 3509.0 124.039482 2675.0 136.038773 10494.0 138.054977 50994.0 139.038742 3167.0 139.063156 3753.0 141.681702 2921.0 148.038986 22437.0 151.026764 18355.0 152.070419 4041.0 154.214294 3298.0 164.033829 17866.0 166.013107 5384.0 166.049683 160035.0 167.033737 85904.0 169.037231 3718.0 176.034103 45937.0 178.049026 3571.0 179.020706 35643.0 180.06485 4199.0 181.049759 6517.0 184.060104 54988.0 194.044434 523708.0 196.059738 43823.0 198.07608 4603.0 208.060684 14025.0 211.047043 32778.0 212.054916 299898.0 215.015457 4145.0 226.070526 759104.0 238.620987 3207.0 241.093933 1142726.0 244.530701 2708.0 286.08606 3790.0 374.311401 3448.0 376.117828 6286.0 440.079193 27728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120505 PEPMASS=494.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(dibenzo[b,d]furan-2-ylsulfonyl)amino]-3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C23H21NO8S/c1-28-19-12-16(23(25)31-4)20(22(30-3)21(19)29-2)24-33(26,27)13-9-10-18-15(11-13)14-7-5-6-8-17(14)32-18/h5-12,24H,1-4H3 INCHIAUX=LWUWUBBAEPLFDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120505 SCANS=18070 53.68808 2587.0 56.5172 2606.0 64.155281 3295.0 66.742844 3551.0 67.155037 3311.0 85.076393 3076.0 102.118782 2766.0 180.028275 17033.0 189.506226 3565.0 193.036987 6775.0 208.059799 22168.0 208.080032 3055.0 216.026184 40130.0 240.08519 4440.0 248.052353 536897.0 263.075806 1635101.0 289.077484 6146.0 299.536407 3137.0 304.101776 11982.0 398.101562 3735.0 477.200165 3407.0 494.086914 1086627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120506 PEPMASS=470.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-[(dibenzo[b,d]furan-2-ylsulfonyl)amino]-3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2oc3ccccc3c2c1 INCHI=InChI=1S/C23H21NO8S/c1-28-19-12-16(23(25)31-4)20(22(30-3)21(19)29-2)24-33(26,27)13-9-10-18-15(11-13)14-7-5-6-8-17(14)32-18/h5-12,24H,1-4H3 INCHIAUX=LWUWUBBAEPLFDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120506 SCANS=18071 51.387749 2523.0 52.328831 2295.0 57.259079 2558.0 61.987919 12070.0 63.961819 3830.0 82.408813 3060.0 92.389038 3328.0 104.298729 3377.0 110.024361 3524.0 118.602539 2529.0 118.667839 2531.0 122.995857 79769.0 128.035217 9999.0 129.9758 6034.0 137.011566 5531.0 137.758926 2525.0 150.991257 6215.0 166.014175 10863.0 167.049683 213209.0 180.029984 3287.0 183.044266 5249.0 185.060547 2955.0 188.311478 2652.0 211.039703 43136.0 211.127335 3126.0 231.011612 286292.0 266.386322 3251.0 333.064575 4570.0 360.049835 4673.0 361.058289 12282.0 366.559967 2815.0 391.10733 3569.0 397.025879 12965.0 425.022064 11424.0 440.045349 15832.0 455.068085 94274.0 470.091248 388288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120507 PEPMASS=364.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(4-bromophenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OCC INCHI=InChI=1S/C17H18BrNO3/c1-3-21-15-10-5-12(11-16(15)22-4-2)17(20)19-14-8-6-13(18)7-9-14/h5-11H,3-4H2,1-2H3,(H,19,20) INCHIAUX=PNXRWQYEGKOFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120507 SCANS=18072 53.039021 12744.0 53.352619 2488.0 61.28347 2943.0 65.038933 111691.0 66.743896 3572.0 68.997498 4871.0 71.013069 13023.0 81.033684 19011.0 91.041679 19477.0 91.054298 51325.0 93.033508 200061.0 93.069878 119038.0 95.048943 3924.0 103.054047 26793.0 109.028282 15427.0 110.036438 17094.0 111.043938 1197096.0 121.039124 3036.0 121.064613 144020.0 127.039177 11446.0 134.060089 24390.0 137.023224 977278.0 137.033569 47120.0 138.067535 4143.0 139.07515 506586.0 142.949554 4173.0 165.054413 1431717.0 167.10643 174744.0 167.11911 2777.0 169.959702 495877.0 183.369949 2717.0 193.085617 826050.0 197.954529 78595.0 209.233658 6850.0 209.253647 4537.0 215.966827 3660.0 319.99118 3603.0 334.080688 6592.0 364.053284 1737532.0 406.822693 3510.0 742.277588 3288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120508 PEPMASS=362.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(4-bromophenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OCC INCHI=InChI=1S/C17H18BrNO3/c1-3-21-15-10-5-12(11-16(15)22-4-2)17(20)19-14-8-6-13(18)7-9-14/h5-11H,3-4H2,1-2H3,(H,19,20) INCHIAUX=PNXRWQYEGKOFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120508 SCANS=18073 52.59465 2861.0 56.927761 2720.0 58.831558 3016.0 65.785927 2576.0 66.757271 2642.0 67.018509 35508.0 68.997833 17028.0 69.034233 76234.0 78.918587 453538.0 79.018852 20448.0 80.59066 2739.0 81.034103 26009.0 93.034447 43649.0 95.013779 61359.0 97.029343 46417.0 104.304428 4324.0 105.022003 576846.0 107.013863 166407.0 107.022209 4400.0 108.021812 4546.0 109.029282 13504.0 111.009071 4041.0 121.029457 84270.0 121.038567 4350.0 123.008789 39413.0 125.024063 20067.0 135.045349 18036.0 149.011642 19672.0 169.961365 3229.0 170.102051 2677.0 195.940414 23870.0 210.057709 3262.0 212.226013 3492.0 231.976761 5587.0 246.975739 5328.0 247.972458 6643.0 249.988998 3432.0 258.964325 29185.0 259.971558 16489.0 275.587036 2748.0 275.626831 2466.0 275.966675 28471.0 287.967072 78182.0 289.982117 70058.0 302.953064 74040.0 303.961487 694219.0 304.970184 15706.0 313.983551 3468.0 317.97699 259639.0 329.975433 6899.0 331.992737 103681.0 332.962677 4607.0 333.000671 204999.0 362.039917 1480654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120509 PEPMASS=398.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-diethoxyphenyl)-N-(4-bromophenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OCC INCHI=InChI=1S/C17H18BrNO3/c1-3-21-15-10-5-12(11-16(15)22-4-2)17(20)19-14-8-6-13(18)7-9-14/h5-11H,3-4H2,1-2H3,(H,19,20) INCHIAUX=PNXRWQYEGKOFBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120509 SCANS=18074 65.014076 23159.0 69.536293 2278.0 78.918663 5488.0 104.292862 2382.0 105.02198 9247.0 118.665588 2736.0 124.405998 2138.0 138.138016 2269.0 208.861954 5433.0 303.073059 3211.0 303.961334 54166.0 317.977661 18411.0 331.991974 9584.0 332.115295 12492.0 333.002228 5077.0 362.040955 76270.0 454.118958 2699.0 519.746948 2425.0 591.070862 2927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120510 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-acetyloxyphenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CNC(=O)c1ccc(OC(C)=O)cc1 INCHI=InChI=1S/C13H15NO5/c1-3-18-12(16)8-14-13(17)10-4-6-11(7-5-10)19-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,17) INCHIAUX=PVFYINWNSJDUSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120510 SCANS=18075 53.002892 2900.0 53.446091 2343.0 55.018261 4094.0 65.039017 39925.0 68.837822 3027.0 68.99762 6491.0 70.029053 41389.0 71.013206 11830.0 74.542381 2607.0 92.369057 3615.0 104.274406 3366.0 107.912148 2870.0 109.02829 2966.0 111.043907 24779.0 114.055 47981.0 120.684723 3458.0 121.028473 6058780.0 121.373528 5987.0 127.753983 2869.0 134.059784 5157.0 152.188675 3238.0 163.038956 1049121.0 192.065247 15143.0 220.060425 102414.0 221.420227 3005.0 248.092087 5479.0 261.586761 3127.0 266.101624 67412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120511 PEPMASS=288.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-acetyloxyphenyl)carbonylamino]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CNC(=O)c1ccc(OC(C)=O)cc1 INCHI=InChI=1S/C13H15NO5/c1-3-18-12(16)8-14-13(17)10-4-6-11(7-5-10)19-9(2)15/h4-7H,3,8H2,1-2H3,(H,14,17) INCHIAUX=PVFYINWNSJDUSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120511 SCANS=18076 70.820122 2027.0 84.959778 3164.0 92.373894 3483.0 108.020638 2949.0 134.495499 2399.0 187.397507 2294.0 261.417297 2522.0 288.084106 1455767.0 306.095367 3129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120512 PEPMASS=382.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lavendustin A CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O INCHI=InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28) INCHIAUX=ULTTYPMRMMDONC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120512 SCANS=18077 50.015759 6175.0 51.02359 5009.0 55.01825 51510.0 57.569832 4612.0 60.950932 4690.0 67.054581 1168651.0 68.997528 6024.0 73.952591 5492.0 77.038307 47335.0 79.054443 1119269.0 80.049507 19598.0 81.033447 39467.0 91.05442 22052.0 92.049278 11428.0 95.049118 937493.0 102.213493 5752.0 105.033272 8380.0 105.044769 41696.0 107.049042 15990607.0 108.044312 82505.0 110.060463 36710.0 115.73867 5360.0 119.049332 28047.0 120.044182 64659.0 123.043892 13166531.0 135.031204 91979.0 135.043381 20195.0 136.039185 1135770.0 148.039185 143556.0 153.041779 557619.0 154.049637 2987369.0 166.049576 1378735.0 167.061371 9205.0 167.17514 5758.0 169.076599 7995.0 184.076126 24037.0 185.070831 59159.0 186.073792 81316.0 209.161652 16780.0 211.075226 8522.0 212.069748 7020.0 214.067703 9305.0 223.085754 30188.0 224.067535 8854.0 224.09024 55863.0 229.08577 176727.0 235.088608 8895.0 236.090042 32927.0 237.099457 8838.0 240.065521 26171.0 241.072968 7271.0 242.05275 10859.0 242.080643 298331.0 244.094574 6166.0 248.091202 11105.0 249.099197 7200.0 251.080719 21158.0 252.084366 59003.0 256.060394 25416.0 258.075623 377810.0 258.108246 19428.0 259.083282 101323.0 259.115906 9289.0 260.091156 3369600.0 262.105835 5784.0 264.08432 12053.0 265.092834 7762.0 272.090973 6934.0 274.070587 41730.0 275.078674 39184.0 276.085968 2513626.0 278.135895 12560.0 280.116028 23049.0 286.106659 24245.0 286.964844 5802.0 288.085876 19608.0 288.12027 21904.0 300.074951 7108.0 303.114594 8347.0 304.114655 110202.0 305.127136 12521.0 306.13089 128726.0 308.111847 10656.0 314.101624 7140.0 322.127258 24451.0 332.111725 23448.0 336.142456 25269.0 350.122131 10531.0 364.137665 93866.0 382.143188 1605459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120513 PEPMASS=380.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lavendustin A CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O INCHI=InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28) INCHIAUX=ULTTYPMRMMDONC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120513 SCANS=18078 57.617981 2685.0 69.112083 2940.0 73.125717 2788.0 81.8228 2813.0 86.815819 2759.0 89.067039 2489.0 90.066277 2637.0 92.395081 2664.0 104.305847 4358.0 107.037613 32966.0 108.04538 1146273.0 118.678009 3149.0 151.027145 34828.0 152.035156 2617806.0 157.732376 2812.0 174.956039 4132.0 214.085815 3478.0 258.076935 353667.0 274.072021 491886.0 380.111786 14706.0 388.324127 2781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120514 PEPMASS=809.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120514 SCANS=18079 65.039337 4999.0 85.029266 27652.0 102.737892 3309.0 104.288971 3332.0 111.045036 5169.0 123.045517 14399.0 293.023926 3496.0 373.238861 16201.0 503.300781 6948.0 633.364136 60630.0 641.775085 3679.0 745.422668 4670.0 763.427856 271646.0 809.43457 135798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120515 PEPMASS=809.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120515 SCANS=18080 66.76033 3358.0 83.090691 3230.0 85.029533 13474.0 92.400902 4755.0 93.530647 2930.0 111.045097 3500.0 118.682388 3495.0 120.227669 3582.0 136.24118 3621.0 171.105499 3098.0 209.880219 6947.0 215.880875 4006.0 232.860611 4007.0 373.238983 6097.0 374.84259 3502.0 383.374207 3595.0 633.360657 28150.0 702.460632 3879.0 763.427246 135554.0 763.584595 4504.0 809.433167 72077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120516 PEPMASS=787.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120516 SCANS=18081 104.279762 4097.0 104.286568 3744.0 118.651779 3647.0 156.807938 4675.0 168.246201 4185.0 168.444016 4025.0 177.338928 4485.0 185.393845 4952.0 204.730728 3735.0 241.884048 3787.0 271.816132 4293.0 283.114868 34280.0 760.545959 4666.0 787.423706 4839904.0 788.424072 57822.0 818.178223 4552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120517 PEPMASS=787.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120517 SCANS=18082 55.562092 3603.0 57.170681 3955.0 72.275352 4032.0 73.955467 4737.0 77.740433 3919.0 118.052994 3642.0 164.422958 3540.0 199.032166 3319.0 283.116089 31383.0 787.422913 3180373.0 788.431152 46362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120518 PEPMASS=799.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120518 SCANS=18083 66.251518 3145.0 77.262032 3271.0 91.264259 3863.0 92.401443 3833.0 95.129822 3283.0 104.309013 4188.0 118.675583 3398.0 146.190735 3567.0 246.785477 3702.0 253.521545 3449.0 799.242981 5348.0 799.404846 84033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120519 PEPMASS=799.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitoxoside CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 INCHIAUX=WDJUZGPOPHTGOT-XUDUSOBPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120519 SCANS=18084 59.517231 3576.0 61.164909 2847.0 91.976952 3479.0 92.382553 4310.0 130.608246 3601.0 161.387466 3260.0 251.013916 3158.0 444.421295 3400.0 451.122101 4297.0 799.405701 89024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120520 PEPMASS=404.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylat e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO4/c1-4-17-9-11-18(12-10-17)26-16(2)23(25(28)30-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=IUMNYWCESZBOBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120520 SCANS=18085 52.312309 3298.0 54.835979 3525.0 59.049759 21029.0 92.378647 4741.0 115.054527 5412.0 130.029205 4621.0 131.084885 10824.0 141.070236 5792.0 145.102249 3577.0 166.74469 3345.0 169.064743 16036.0 177.27211 4385.0 180.374573 3704.0 198.054794 15312.0 204.079254 4096.0 209.676987 4498.0 222.054642 8141.0 223.062714 22006.0 232.075394 97727.0 242.096085 44865.0 243.104111 92138.0 244.086472 5301.0 244.111496 14215.0 245.119644 4604.0 246.091721 25323.0 253.089249 14121.0 254.096481 73754.0 256.077301 30525.0 256.111755 24135.0 257.086395 7407.0 257.119934 64042.0 258.091553 8610.0 259.09906 7608.0 260.106812 21263.0 267.10379 49083.0 268.112518 41483.0 270.091095 529405.0 271.098633 572992.0 272.105988 55523.0 272.143188 58247.0 282.093719 7849.0 282.127228 106160.0 283.100403 7159.0 283.135162 35238.0 284.070557 101393.0 284.106842 185917.0 285.082336 16075.0 285.114136 464610.0 286.12149 18360.0 287.128632 14547.0 296.106812 4971.0 298.086029 753918.0 298.118805 34943.0 299.09375 914022.0 299.127716 56867.0 300.137512 308618.0 301.142487 8070.0 302.149811 5256.0 310.11911 4698.0 312.100464 25148.0 313.109222 1298217.0 316.090454 4150.0 327.121399 6819.0 328.132782 7590584.0 329.135254 5405.0 329.674744 5127.0 346.139557 4519.0 372.159119 16866.0 404.16272 78622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120521 PEPMASS=426.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylat e CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO4/c1-4-17-9-11-18(12-10-17)26-16(2)23(25(28)30-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=IUMNYWCESZBOBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120521 SCANS=18086 50.991829 2262.0 51.96386 2289.0 66.23716 2718.0 70.035217 2583.0 74.407593 2248.0 118.655708 2737.0 144.135803 3094.0 166.687057 2637.0 221.444366 2956.0 273.482483 2651.0 426.166595 1816146.0 444.176483 15577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120522 PEPMASS=402.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylat e CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO4/c1-4-17-9-11-18(12-10-17)26-16(2)23(25(28)30-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=IUMNYWCESZBOBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120522 SCANS=18087 50.45327 2094.0 51.239479 2216.0 56.411629 2110.0 61.987869 19725.0 62.732349 2669.0 66.889801 2391.0 79.029587 2562.0 82.207237 2076.0 92.385147 2654.0 99.429611 2175.0 104.295578 3344.0 117.564133 2447.0 129.070999 12037.0 129.975662 4998.0 150.059921 3146.0 194.06073 17057.0 195.069962 4473.0 238.052002 2819.0 239.05983 3097.0 284.108398 34592.0 285.114532 5663.0 297.100342 18577.0 298.121613 2930.0 299.132263 4967.0 312.104858 3449.0 329.095398 2447.0 387.146942 25766.0 402.171173 106429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120523 PEPMASS=405.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc(OC)c1OC INCHI=InChI=1S/C22H20N4O4/c1-27-15-9-13(10-16(28-2)20(15)29-3)17-14(11-23)21(24)30-22-18(17)19(25-26-22)12-7-5-4-6-8-12/h4-10,17H,24H2,1-3H3,(H,25,26) INCHIAUX=IFUVPYAVLVQULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120523 SCANS=18088 50.015591 5376.0 51.023418 20962.0 53.039082 135240.0 59.082298 2933.0 64.018402 26366.0 69.242813 2925.0 74.679863 2830.0 77.038803 27567.0 79.02935 42939.0 81.033913 24815.0 91.054443 3903.0 95.04924 59714.0 95.673737 3132.0 97.052696 3157.0 103.054153 6498.0 104.049294 42540.0 105.033363 5589.0 105.04451 16688.0 106.039909 18922.0 107.024078 5867.0 115.054176 20185.0 116.049309 7089.0 118.065079 3903.0 119.06015 34160.0 128.049225 7942.0 129.069946 5265.0 130.064682 7049.0 134.034653 22972.0 140.049301 167438.0 142.041061 7637.0 144.043915 13545.0 144.056244 3597.0 146.05986 15251.0 147.04303 3593.0 150.054993 6852.0 152.047424 4257.0 153.044006 4739.0 153.057022 6222.0 154.064255 87672.0 155.060684 45490.0 156.067825 17529.0 157.171677 2866.0 157.980835 3798.0 161.071014 35530.0 162.054581 5548.0 163.039108 3229.0 164.034744 3977.0 164.04863 19184.0 165.044571 43507.0 167.059372 169560.0 168.055481 26731.0 168.069458 4439.0 169.086639 35355.0 170.072296 3332.0 171.055038 128880.0 172.063141 4311.0 173.071198 27749.0 173.797485 3356.0 174.05397 3824.0 179.059036 40380.0 180.06842 35050.0 181.075745 38428.0 182.07251 40256.0 183.055359 17238.0 184.063019 17284.0 185.071182 35693.0 186.066956 6001.0 187.049515 7615.0 192.055359 299706.0 193.063293 20734.0 194.070953 178048.0 195.055069 49816.0 195.076904 5536.0 196.050461 29087.0 199.050415 7362.0 200.080109 4768.0 201.066071 38256.0 207.079987 3050.0 208.054977 3721.0 208.074875 48146.0 209.082565 49278.0 210.065979 87436.0 211.58165 4118.0 212.057846 37060.0 212.081619 49945.0 213.028915 4502.0 213.065399 14430.0 215.044861 77562.0 219.068161 22721.0 219.089767 4544.0 220.050262 395314.0 221.078094 3960.0 222.092621 3176.0 224.081512 4302.0 227.0448 3953.0 228.076294 12934.0 230.067825 19289.0 231.075867 4123.0 235.087021 22584.0 237.076813 3470659.0 238.057205 8628.0 238.08316 27525.0 239.104874 4810.0 241.059402 5663.0 245.06337 3083.0 245.091614 90955.0 247.086472 14092.0 249.100601 16349.0 250.110779 4087.0 251.080643 18994.0 252.078476 3911.0 253.096252 5415.0 256.071228 5441.0 261.101837 12941.0 263.080444 28676.0 265.096344 33419.0 267.10141 23981.0 270.087799 7203.0 275.081482 14240.0 277.097168 92181.0 278.074341 4559.0 278.10672 7565.0 279.077087 5606.0 280.085754 21631.0 281.091522 18795.0 282.125092 6474.0 285.086823 15373.0 286.0979 4190.0 287.091614 3985.0 289.092896 4989.0 291.077332 6561.0 293.092041 84930.0 294.098114 4452.0 295.071655 12935.0 295.106476 74658.0 298.09436 4382.0 299.099091 3829.0 301.105072 4802.0 302.090912 6891.0 305.091248 43470.0 306.097382 17812.0 307.105286 6271.0 309.086151 43214.0 309.122986 31707.0 314.091003 19419.0 315.088196 14723.0 316.100769 20668.0 317.118774 4392.0 320.102844 5748.0 323.102173 75618.0 329.103851 26253.0 330.0849 14270.0 330.122375 6045.0 331.095062 5616.0 332.092773 6228.0 334.118042 7770.0 339.133118 416596.0 340.100372 4135.0 340.141998 20310.0 341.103851 7172.0 342.087158 16704.0 343.084839 6696.0 344.089844 36382.0 345.135132 5815.0 347.113892 27811.0 348.096954 18864.0 357.097473 24248.0 358.114899 7221.0 359.113708 49203.0 360.087006 4400.0 365.135712 6100.0 373.128632 64370.0 374.136658 97764.0 375.106903 19667.0 378.144226 99711.0 388.127716 18043.0 390.130127 17069.0 405.154877 771678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120524 PEPMASS=403.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc(OC)c1OC INCHI=InChI=1S/C22H20N4O4/c1-27-15-9-13(10-16(28-2)20(15)29-3)17-14(11-23)21(24)30-22-18(17)19(25-26-22)12-7-5-4-6-8-12/h4-10,17H,24H2,1-3H3,(H,25,26) INCHIAUX=IFUVPYAVLVQULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120524 SCANS=18089 65.014183 193577.0 65.998337 5470.0 73.348244 2266.0 89.01429 3985.0 104.294823 3038.0 107.466377 3143.0 108.663223 2735.0 108.848824 2819.0 112.492409 2671.0 117.481697 2866.0 119.001328 2940.0 120.993973 2770.0 121.004204 13320.0 137.024429 13422.0 145.511978 2695.0 156.033417 4749.0 157.040894 6524.0 157.97641 3566.0 159.055588 4917.0 165.045624 48621.0 169.040848 66930.0 172.027786 159231.0 182.035782 11137.0 183.018661 9540.0 184.027634 19138.0 184.050934 6614.0 185.034515 9297.0 187.051208 46835.0 192.055603 4367.0 198.007584 13795.0 208.052139 36308.0 210.030823 20071.0 211.015564 2914.0 211.134415 5904.0 213.031113 15618.0 215.045776 5844.0 223.077026 3207.0 232.064484 2959.0 235.062363 195200.0 244.07782 4310.0 245.071045 4943.0 246.055389 2744.0 246.080002 25098.0 247.065643 12754.0 251.071457 36507.0 256.087799 4786.0 257.071289 5064.0 258.067139 21935.0 259.066315 2431.0 259.087524 5279.0 260.05838 30805.0 265.062317 4314.0 271.089844 4359.0 273.077484 47919.0 274.082062 16667.0 275.067627 24599.0 277.061584 4461.0 279.077789 22085.0 285.07666 6557.0 286.062103 50842.0 287.071289 15372.0 288.076782 4181.0 289.070343 3720.0 291.074341 3709.0 300.077332 13724.0 301.070831 30367.0 302.083496 36845.0 303.064911 30534.0 307.072571 12299.0 308.080139 12532.0 310.385132 3099.0 314.055969 5267.0 315.09137 5645.0 317.075958 3710.0 318.08783 14857.0 321.087769 4711.0 323.1008 3727.0 327.086761 4799.0 329.067169 27819.0 330.075623 122235.0 341.102875 21973.0 343.084534 11896.0 344.094666 21300.0 345.099182 233832.0 346.084625 5478.0 358.07019 10980.0 359.072601 5899.0 359.119019 28081.0 369.101898 25450.0 372.085907 3301.0 373.037537 4592.0 373.094055 439218.0 387.110107 67627.0 388.117676 89109.0 403.141235 1589749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120525 PEPMASS=427.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc(OC)c1OC INCHI=InChI=1S/C22H20N4O4/c1-27-15-9-13(10-16(28-2)20(15)29-3)17-14(11-23)21(24)30-22-18(17)19(25-26-22)12-7-5-4-6-8-12/h4-10,17H,24H2,1-3H3,(H,25,26) INCHIAUX=IFUVPYAVLVQULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120525 SCANS=18090 50.46611 2525.0 52.28022 2273.0 66.19648 2182.0 93.167488 2475.0 118.653259 2505.0 130.083389 2408.0 149.580734 2568.0 210.742844 5479.0 258.28421 2802.0 294.588409 2598.0 373.397491 2695.0 427.136871 1410888.0 445.147858 13011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120526 PEPMASS=807.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc(OC)c1OC INCHI=InChI=1S/C22H20N4O4/c1-27-15-9-13(10-16(28-2)20(15)29-3)17-14(11-23)21(24)30-22-18(17)19(25-26-22)12-7-5-4-6-8-12/h4-10,17H,24H2,1-3H3,(H,25,26) INCHIAUX=IFUVPYAVLVQULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120526 SCANS=18091 65.014122 61900.0 67.590874 2942.0 69.556137 3276.0 84.935493 3570.0 92.384911 3567.0 104.297943 3528.0 107.295624 3108.0 122.417709 3406.0 373.093628 6783.0 403.141022 37264.0 486.448944 3305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120527 PEPMASS=373.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 5-[(3,5-dimethoxyphenyl)carbonylamino]-4-cyano-3-methylthiophene-2-carbo xylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)c2cc(OC)cc(OC)c2)c(C#N)c1C INCHI=InChI=1S/C18H18N2O5S/c1-5-25-18(22)15-10(2)14(9-19)17(26-15)20-16(21)11-6-12(23-3)8-13(7-11)24-4/h6-8H,5H2,1-4H3,(H,20,21) INCHIAUX=DBTBWHAWUUWAFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120527 SCANS=18092 52.907921 2915.0 57.975281 14958.0 65.014229 35965.0 66.786613 2683.0 82.452843 3419.0 93.586403 2777.0 95.013992 20647.0 104.355232 2697.0 107.991608 62140.0 119.978897 3889.0 123.001587 4796.0 131.025192 27786.0 131.061707 30475.0 135.002457 231904.0 136.010147 103753.0 146.960876 5797.0 147.794937 2747.0 158.071915 2810.0 161.989166 5230.0 162.14238 2972.0 162.996979 5107.0 164.003876 2902.0 174.955276 3793.0 176.035446 5897.0 178.980255 5560.0 192.990005 4439.0 194.00415 3907.0 194.028412 3646.0 200.022858 17688.0 208.031433 320995.0 208.810471 9919.0 209.040344 12977.0 213.027344 3036.0 215.046295 41673.0 216.989532 3337.0 223.051849 4297.0 225.031219 3851.0 226.052399 3448.0 227.005203 3691.0 228.012772 5489.0 229.061661 12909.0 237.043137 5713.0 238.039886 21914.0 241.008148 3722.0 243.023438 11631.0 244.00795 5749.0 251.046417 15309.0 252.054749 30317.0 253.008499 2850.0 253.062134 92295.0 254.081558 25902.0 255.024948 10163.0 256.046082 3511.0 257.039856 11927.0 258.023346 22968.0 259.030334 17022.0 266.986816 15046.0 269.003265 41347.0 270.010834 101610.0 271.019104 20961.0 282.074646 17316.0 284.025604 50489.0 285.035248 40587.0 286.042969 51661.0 288.033447 32117.0 297.052887 5954.0 299.050751 12649.0 300.030487 4015.0 301.065796 81638.0 310.057495 20956.0 313.028717 12765.0 315.043976 39121.0 316.028809 5002.0 325.08316 71896.0 329.05957 5352.0 331.052765 19858.0 332.97818 11314.0 335.418701 3023.0 345.055634 17865.0 352.9823 10344.0 357.054474 4820.0 358.063019 54271.0 373.086639 1141826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120528 PEPMASS=375.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 5-[(3,5-dimethoxyphenyl)carbonylamino]-4-cyano-3-methylthiophene-2-carbo xylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)c2cc(OC)cc(OC)c2)c(C#N)c1C INCHI=InChI=1S/C18H18N2O5S/c1-5-25-18(22)15-10(2)14(9-19)17(26-15)20-16(21)11-6-12(23-3)8-13(7-11)24-4/h6-8H,5H2,1-4H3,(H,20,21) INCHIAUX=DBTBWHAWUUWAFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120528 SCANS=18093 51.023361 4157.0 53.039108 40731.0 53.874081 2259.0 55.01812 3003.0 59.322659 2545.0 59.603489 2442.0 60.017262 2620.0 61.263168 2343.0 65.038933 4168.0 66.046753 4052.0 68.025963 9807.0 71.371468 2333.0 72.186867 2922.0 72.840828 2416.0 77.038757 10794.0 79.018066 12328.0 79.054604 36852.0 79.65094 2567.0 81.033539 3885.0 81.069908 6461.0 82.439331 2718.0 92.025917 18857.0 92.420914 2471.0 93.033257 3708.0 94.041199 22960.0 94.665749 2402.0 95.049202 23245.0 104.337448 3622.0 105.033043 3397.0 105.044243 4494.0 107.012466 15716.0 107.048683 4269.0 108.056557 5508.0 109.064774 53233.0 122.036186 357356.0 124.051804 35772.0 125.059631 71512.0 135.001312 4613.0 135.055435 19321.0 137.060013 4069.0 139.063904 4883.0 139.075287 83668.0 152.383881 2493.0 155.070206 615035.0 164.070099 3936.0 165.054611 1059044.0 178.085648 11445.0 184.006104 3829.0 193.081665 2708.0 209.000946 3055.0 318.92691 2591.0 329.060089 18512.0 340.746063 2955.0 347.069183 85664.0 357.088867 9906.0 375.100647 137926.0 375.25119 3362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120529 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 5-[(3,5-dimethoxyphenyl)carbonylamino]-4-cyano-3-methylthiophene-2-carbo xylate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)c2cc(OC)cc(OC)c2)c(C#N)c1C INCHI=InChI=1S/C18H18N2O5S/c1-5-25-18(22)15-10(2)14(9-19)17(26-15)20-16(21)11-6-12(23-3)8-13(7-11)24-4/h6-8H,5H2,1-4H3,(H,20,21) INCHIAUX=DBTBWHAWUUWAFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120529 SCANS=18094 52.43412 2322.0 53.038979 8804.0 56.965229 9623.0 57.20752 2344.0 57.612339 2082.0 74.753464 2093.0 79.018173 2266.0 79.054558 9702.0 92.416229 2807.0 100.854942 2366.0 109.064659 2771.0 122.036232 52191.0 125.059242 10267.0 147.695587 2521.0 155.056808 5178.0 155.070236 112223.0 165.054596 205530.0 175.006714 4600.0 178.086548 3086.0 193.016754 15745.0 203.001511 31491.0 211.026321 2731.0 221.012085 92838.0 239.022522 23443.0 244.026733 17738.0 276.102478 25843.0 284.2901 2576.0 329.059174 22143.0 348.567352 3230.0 350.068298 4146.0 353.579559 41270.0 354.080475 3493.0 357.091309 3254.0 360.077362 2691.0 362.585022 99248.0 363.085083 14501.0 368.080353 3627.0 371.589111 15159.0 374.093231 59451.0 374.593628 9711.0 383.102234 4130.0 387.737793 2563.0 394.60498 3275.0 415.817932 2364.0 525.767761 3088.0 611.879456 2632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120530 PEPMASS=424.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)(2-bromo-3,4,5-trimethoxyphenyl)carb oxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2ccc3c(c2)OCO3)c(Br)c(OC)c1OC INCHI=InChI=1S/C18H18BrNO6/c1-22-14-7-11(15(19)17(24-3)16(14)23-2)18(21)20-8-10-4-5-12-13(6-10)26-9-25-12/h4-7H,8-9H2,1-3H3,(H,20,21) INCHIAUX=BTLGECQNWBWUCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120530 SCANS=18095 50.01545 26478.0 50.119061 3324.0 51.02319 34575.0 52.903519 3462.0 53.039181 33003.0 55.018421 5895.0 56.002571 3495.0 60.553532 3843.0 61.90731 4103.0 65.039017 21482.0 67.054527 28995.0 73.971809 4119.0 77.03878 135991.0 78.0466 8603.0 79.054482 638012.0 81.033623 35320.0 95.049202 108131.0 105.033386 316184.0 105.04509 19902.0 106.153954 4987.0 107.049232 32246.0 108.057114 5661.0 109.027977 6876.0 122.036087 5076.0 123.043861 58005.0 134.640915 4936.0 135.043945 13383261.0 135.449753 5045.0 135.459534 3539.0 136.014877 4102.0 136.247025 3831.0 138.067383 6912.0 139.002579 15104.0 151.03894 56363.0 166.063004 7745.0 169.936874 8140.0 185.297714 4697.0 185.448029 4511.0 186.937531 4010.0 198.938385 15428.0 199.946548 115826.0 214.933792 78502.0 217.7332 3940.0 228.948898 74935.0 229.95697 469765.0 232.942215 4303.0 257.954834 5201.0 261.946838 32828.0 272.975128 2405281.0 274.974243 6597.0 424.038239 113876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120531 PEPMASS=446.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)(2-bromo-3,4,5-trimethoxyphenyl)carb oxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCc2ccc3c(c2)OCO3)c(Br)c(OC)c1OC INCHI=InChI=1S/C18H18BrNO6/c1-22-14-7-11(15(19)17(24-3)16(14)23-2)18(21)20-8-10-4-5-12-13(6-10)26-9-25-12/h4-7H,8-9H2,1-3H3,(H,20,21) INCHIAUX=BTLGECQNWBWUCT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120531 SCANS=18096 50.892181 2697.0 54.366371 2461.0 55.430691 2552.0 71.762421 2618.0 74.807266 2517.0 99.546837 2673.0 109.508377 2735.0 117.056412 3018.0 135.043579 12600.0 151.276169 2638.0 189.20195 2693.0 208.978928 13244.0 216.985229 2818.0 375.489594 2731.0 387.072296 3480.0 404.517792 3036.0 405.077637 5486.0 443.581116 3052.0 446.020264 1827007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120532 PEPMASS=349.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-chloro-4,5-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(F)c(F)cc1Cl INCHI=InChI=1S/C18H15ClF2N2O/c1-10-11(12-4-2-3-5-17(12)23-10)6-7-22-18(24)13-8-15(20)16(21)9-14(13)19/h2-5,8-9,23H,6-7H2,1H3,(H,22,24) INCHIAUX=WQVBIOASHIQGLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120532 SCANS=18097 53.540791 2515.0 64.588226 2902.0 70.016777 3341.0 74.981331 3005.0 80.04966 4733.0 82.569359 2923.0 91.054092 17019.0 104.294724 3977.0 115.053818 24938.0 116.06192 4385.0 116.413681 3188.0 117.057632 30890.0 117.069603 59671.0 118.065353 4367.0 118.665573 3536.0 119.23838 3331.0 129.069595 16134.0 130.065094 57405.0 131.072876 13139.0 131.085297 45288.0 132.080414 13399.0 141.069641 41154.0 142.065353 6272.0 143.072861 998823.0 144.080292 15829.0 145.084091 11567.0 156.080765 36695.0 157.088455 35999.0 158.096283 4952286.0 172.098938 17371.0 174.975296 137789.0 175.66745 3133.0 176.972 89904.0 211.200394 5208.0 218.017914 57913.0 279.667633 3068.0 332.066254 4380.0 349.091095 202261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120533 PEPMASS=371.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-chloro-4,5-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(F)c(F)cc1Cl INCHI=InChI=1S/C18H15ClF2N2O/c1-10-11(12-4-2-3-5-17(12)23-10)6-7-22-18(24)13-8-15(20)16(21)9-14(13)19/h2-5,8-9,23H,6-7H2,1H3,(H,22,24) INCHIAUX=WQVBIOASHIQGLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120533 SCANS=18098 61.82732 2559.0 62.306278 2286.0 66.749062 2540.0 94.300507 2225.0 97.460533 2219.0 104.294151 3216.0 122.359337 2760.0 143.07309 4656.0 158.095657 23368.0 159.099991 5462.0 241.459122 2634.0 362.428345 2905.0 370.563965 10606.0 371.072449 1408027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120534 PEPMASS=347.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-chloro-4,5-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(F)c(F)cc1Cl INCHI=InChI=1S/C18H15ClF2N2O/c1-10-11(12-4-2-3-5-17(12)23-10)6-7-22-18(24)13-8-15(20)16(21)9-14(13)19/h2-5,8-9,23H,6-7H2,1H3,(H,22,24) INCHIAUX=WQVBIOASHIQGLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120534 SCANS=18099 50.478142 2382.0 50.613289 2415.0 67.908501 2240.0 92.393944 2995.0 118.681473 2347.0 125.642647 2666.0 146.981812 34034.0 168.989609 15100.0 175.915741 2198.0 189.987411 16499.0 190.971695 2670.0 199.087631 91102.0 199.735382 2354.0 215.964645 2083.0 230.984772 16177.0 232.986664 2552.0 278.985535 3061.0 280.983246 3384.0 306.981781 5246.0 346.974487 39417.0 347.07663 215746.0 547.104004 3356.0 656.233643 2686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120535 PEPMASS=393.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-chloro-4,5-difluorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(F)c(F)cc1Cl INCHI=InChI=1S/C18H15ClF2N2O/c1-10-11(12-4-2-3-5-17(12)23-10)6-7-22-18(24)13-8-15(20)16(21)9-14(13)19/h2-5,8-9,23H,6-7H2,1H3,(H,22,24) INCHIAUX=WQVBIOASHIQGLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120535 SCANS=18100 67.417831 2200.0 68.995422 14436.0 70.99337 16924.0 73.971977 2922.0 82.420692 2614.0 92.995758 12942.0 108.990181 4525.0 112.985603 4475.0 118.992912 20972.0 130.992569 3420.0 134.463165 2378.0 142.992493 3136.0 146.986908 2434.0 162.982819 3943.0 167.890823 2515.0 168.990143 3336.0 182.949509 2464.0 185.502029 2272.0 186.982895 3946.0 192.989441 12754.0 199.088104 12414.0 206.987259 2925.0 208.983688 4611.0 228.990173 2262.0 240.988846 4033.0 242.986862 9803.0 266.989746 2743.0 304.984253 3711.0 347.07663 72576.0 352.966431 25053.0 372.982788 3740.0 374.972839 5213.0 392.977295 38853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120536 PEPMASS=366.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl (2S,3R)-3-hydroxy-2-[(phenylmethoxy)carbonylamino]butanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(N=C(O)OCc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1 INCHIAUX=VBKUVUJWFDXTMS-PBHICJAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120536 SCANS=18101 58.300621 2507.0 59.66256 2322.0 82.393188 2758.0 91.054451 38423.0 92.37336 2951.0 96.005783 3849.0 146.270309 2797.0 181.343903 2375.0 183.320847 2544.0 186.087875 3226.0 187.061096 2893.0 217.79599 2673.0 322.142853 3215.0 366.130951 1261357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120537 PEPMASS=344.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl (2S,3R)-3-hydroxy-2-[(phenylmethoxy)carbonylamino]butanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(N=C(O)OCc1ccccc1)C(=O)OCc1ccccc1 INCHI=InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1 INCHIAUX=VBKUVUJWFDXTMS-PBHICJAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120537 SCANS=18102 50.30648 2578.0 56.049961 22644.0 63.023602 4651.0 65.03904 158902.0 66.736801 3105.0 73.948097 3223.0 74.060448 43232.0 79.054451 5587.0 86.060333 6390.0 88.039703 3378.0 91.054428 5071593.0 102.055038 19048.0 103.054382 13358.0 104.278221 3679.0 107.04908 4548.0 115.054153 4168.0 118.065163 6117.0 120.065727 28483.0 132.065689 15036.0 132.0802 4873.0 141.070023 20983.0 146.096329 5129.0 150.445312 2811.0 153.070145 18677.0 162.091888 4794.0 164.106979 46390.0 165.069839 110141.0 166.077789 216978.0 178.078232 4486.0 179.085663 46127.0 180.093948 3337.0 181.101151 518667.0 192.101837 57641.0 208.097336 35237.0 254.154205 4852.0 282.14798 28359.0 300.159027 264369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120538 PEPMASS=260.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-ethyl-N-(2-indol-3-ylethyl)ethane-1,2-diamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H17N3O2/c1-2-15-13(18)14(19)16-8-7-10-9-17-12-6-4-3-5-11(10)12/h3-6,9,17H,2,7-8H2,1H3,(H,15,18)(H,16,19) INCHIAUX=IBPYGNCTHLSCOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120538 SCANS=18103 61.465248 2566.0 66.405983 2463.0 72.044678 22383.0 82.570038 3161.0 91.054337 14160.0 103.054031 66286.0 104.301361 3236.0 115.0541 49406.0 117.057426 10895.0 117.069717 321855.0 118.065086 19160.0 127.053528 3495.0 128.049484 13277.0 128.061325 5464.0 130.06517 14976.0 131.06839 4424.0 132.080338 49199.0 133.544724 2873.0 142.065002 5212.0 143.072784 176458.0 143.085297 5706.0 143.632889 4786.0 144.080597 5701305.0 144.531296 4291.0 145.064941 30938.0 146.060043 4264.0 155.05983 27932.0 158.060287 6902.0 169.075562 58528.0 170.059814 37021.0 176.326279 2864.0 187.086197 3269.0 196.085449 10840.0 215.080536 13585.0 224.117661 3037.0 231.112961 18898.0 236.947357 2973.0 242.128189 425314.0 243.11235 33082.0 255.246185 2939.0 260.138702 81404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120539 PEPMASS=282.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-ethyl-N-(2-indol-3-ylethyl)ethane-1,2-diamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H17N3O2/c1-2-15-13(18)14(19)16-8-7-10-9-17-12-6-4-3-5-11(10)12/h3-6,9,17H,2,7-8H2,1H3,(H,15,18)(H,16,19) INCHIAUX=IBPYGNCTHLSCOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120539 SCANS=18104 51.023399 4143.0 53.039082 33654.0 55.018269 2942.0 60.805691 2526.0 63.54652 2659.0 65.039047 26409.0 66.617973 2617.0 67.054512 52876.0 68.049797 6680.0 68.886017 2686.0 68.997414 19666.0 70.065437 2392982.0 71.073242 426009.0 72.081123 18645.0 77.038834 30029.0 79.054512 16796.0 81.033882 5227.0 82.41011 2768.0 91.054268 709261.0 95.049187 29486.0 101.974403 2740.0 102.046341 12312.0 103.054039 85917.0 104.303436 3483.0 105.033493 57375.0 105.041962 3406.0 105.043633 2514.0 106.040749 20802.0 107.049072 13837.0 109.028137 12518.0 109.064857 16824.0 113.7463 3351.0 115.985497 2895.0 117.069733 6022.0 119.049026 167692.0 123.043777 3763.0 124.051857 7159.0 129.033295 96962.0 131.049118 4625.0 133.02771 6480.0 134.027725 3776.0 143.073181 4504.0 144.080414 104008.0 144.092148 4436.0 145.084961 4003.0 147.043777 517967.0 149.560287 3353.0 157.039536 5469.0 163.039352 5141.0 165.054199 105865.0 165.068771 4429.0 175.049911 391134.0 179.041962 4077.0 211.005524 212006.0 219.79303 2921.0 229.015717 28781.0 240.031921 6024.0 264.06781 3669.0 282.079437 2209674.0 282.120972 1554752.0 304.104431 15980.0 381.473297 3495.0 400.154663 5905.0 420.163391 3892.0 422.725464 3498.0 450.00174 3261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120540 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-3'-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-11-5-2-4-10(8-11)15-9-13(18)16-12(17)6-3-7-14(16)20-15/h2-9,17H,1H3 INCHIAUX=IPQOBEBHJDIMQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120540 SCANS=18105 54.600281 3136.0 65.854668 2687.0 69.070457 4091.0 75.026077 2918.0 83.467346 2973.0 92.350983 3542.0 105.433609 3027.0 106.179077 2785.0 116.548401 2623.0 117.372437 2781.0 118.041191 3406.0 121.134903 2841.0 123.126991 3013.0 123.829712 3372.0 133.065186 16093.0 137.023392 101325.0 155.033127 4002.0 159.04451 3446.0 203.365448 2529.0 225.054382 5465.0 226.062393 2632818.0 237.055176 3646.0 241.085403 12331.0 254.025787 6747.0 254.057159 551714.0 269.080597 3648734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120541 PEPMASS=268.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-3'-methoxyflavone CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1 INCHI=InChI=1S/C16H12O4/c1-19-11-5-2-4-10(8-11)15-9-13(18)16-12(17)6-3-7-14(16)20-15/h2-9,17H,1H3 INCHIAUX=IPQOBEBHJDIMQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120541 SCANS=18106 50.69891 2585.0 52.862331 2766.0 53.039181 6295.0 55.01825 4864.0 65.038933 3671.0 68.997597 10767.0 70.976982 2774.0 74.65303 3897.0 78.046494 4914.0 79.550377 2444.0 81.033813 72481.0 82.395668 3999.0 91.054482 16991.0 92.025841 4049.0 94.041656 4959.0 103.054123 18248.0 104.061996 13424.0 105.033722 4568.0 105.070511 4094.0 107.012817 56342.0 108.020576 74226.0 109.028381 27567.0 118.041397 44073.0 119.049004 6029.0 121.028328 30951.0 122.036346 58952.0 129.033264 5885.0 131.04921 202250.0 132.057114 65579.0 133.028381 6578.0 133.065018 4187.0 134.036255 12415.0 135.044525 4259.0 136.015305 4681.0 137.023483 1279613.0 138.031937 3868.0 145.027969 10890.0 147.043945 49224.0 150.031433 22717.0 151.038742 10749.0 152.061951 10028.0 153.069519 10557.0 154.02623 42954.0 155.033875 15809.0 165.069473 32768.0 166.077728 5737.0 167.085327 5931.0 168.041733 31719.0 169.064651 4775.0 174.56868 2915.0 175.038971 18412.0 181.064926 93045.0 183.080795 6446.0 190.071732 2938.0 193.064728 6449.0 194.072693 19991.0 195.080536 3815.0 197.059814 244690.0 205.064499 6297.0 209.059433 9737.0 211.07518 12577.0 221.059769 53744.0 222.067642 16187.0 223.074692 23331.0 225.054169 52880.0 234.951111 15829.0 236.046463 42682.0 237.054794 69971.0 239.07019 101828.0 240.077927 164898.0 244.936172 5612.0 249.054352 228470.0 250.062668 15061.0 251.07016 110905.0 252.012375 2949.0 252.041702 74724.0 253.048019 31893.0 254.056732 18249.0 265.423279 2412.0 267.065033 122190.0 268.072845 1576157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120542 PEPMASS=212.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=COYZIYOEXGRBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120542 SCANS=18107 64.710999 2641.0 65.00267 11561.0 67.847023 2280.0 74.030563 2227.0 77.919289 2420.0 79.017967 2493.0 101.444839 2613.0 104.050209 2625.0 107.01342 8972.0 111.000526 318135.0 120.045273 65049.0 123.00827 14717.0 126.995293 4174.0 132.045151 23306.0 135.995743 3118.0 148.040497 2568.0 149.277069 2208.0 153.007111 16624.0 154.990341 105492.0 164.03511 3985.0 168.021896 433862.0 182.000977 8283.0 195.603317 2457.0 196.996475 44549.0 199.003418 4181.0 212.011612 377764.0 231.708496 2501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120543 PEPMASS=214.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=COYZIYOEXGRBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120543 SCANS=18108 50.015579 62646.0 50.58609 2690.0 51.023399 144110.0 53.00264 4247.0 55.018269 6247.0 60.984509 5951.0 62.96347 6023.0 73.95224 4196.0 75.023033 24207.0 79.018013 78199.0 82.39502 3335.0 86.999741 451637.0 88.979019 4154.0 90.903183 22731.0 93.03334 15838.0 94.041199 4477.0 98.036118 5151.0 107.331757 3075.0 108.019913 5875.0 110.999077 37151.0 111.043793 16676.0 114.994507 47827.0 129.009949 129941.0 130.280792 3014.0 131.929871 12762.0 138.9944 10391988.0 139.004517 382817.0 139.421997 4581.0 149.940689 34160.0 150.007202 17354.0 157.005127 12862.0 168.019501 32425.0 172.957489 3344.0 173.022064 5412.0 196.016296 23161.0 214.026199 95525.0 214.251282 4045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120544 PEPMASS=425.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=COYZIYOEXGRBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120544 SCANS=18109 87.924767 4354.0 91.751717 2406.0 101.442337 2593.0 103.920036 11843.0 104.296417 2916.0 105.857857 2764.0 110.992203 4953.0 111.000633 146020.0 111.0093 5256.0 111.416252 2335.0 118.668297 3358.0 120.04528 30392.0 130.692245 2278.0 132.045746 9089.0 154.99025 31671.0 168.022018 104059.0 180.899673 3314.0 187.336182 2407.0 209.444611 4486.0 209.463593 2500.0 212.011826 487425.0 329.600769 2304.0 356.932617 2924.0 368.929199 2383.0 376.302216 2652.0 378.690521 2612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120545 PEPMASS=196.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-chlorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C9H8ClNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=COYZIYOEXGRBHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120545 SCANS=18110 51.02359 6179.0 51.940479 23121.0 54.86528 2322.0 56.965229 196424.0 67.935242 5794.0 71.952171 99662.0 72.937439 48794.0 72.960022 447557.0 74.975647 11270.0 79.01815 3190.0 83.929817 22311.0 83.97596 6115.0 85.945824 3745.0 86.999786 15717.0 90.904503 2410.0 90.947929 17160.0 90.970497 4816.0 101.940277 3651.0 101.963577 2950.0 102.947983 15109.0 113.963661 78254.0 113.972023 5093.0 113.986183 119694.0 117.935249 14861.0 118.942787 17553.0 119.950996 16919.0 125.963913 24568.0 129.010574 3712.0 129.958374 5945.0 131.951202 24247.0 131.974167 29138.0 131.985107 5847.0 131.996674 174834.0 138.010071 6338.0 138.994415 1083893.0 139.997543 4279.0 140.951263 16728.0 143.974838 3463.0 147.969391 9079.0 149.961975 25865.0 150.007248 960085.0 154.965988 3739.0 154.990112 3229.0 155.012802 21614.0 155.974747 2898.0 168.017914 360979.0 172.977493 29419.0 173.023148 163720.0 178.989761 2957.0 186.029846 3596.0 188.996033 16119.0 190.987747 2723.0 191.033707 36482.0 192.054092 3349.0 195.996292 3789.0 196.015945 11392.0 196.039413 15540.0 261.956909 2675.0 417.747467 2415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120546 PEPMASS=366.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13F2N5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-10-4-3-8(16)5-9(10)17/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=BFEINOCSJGXGAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120546 SCANS=18111 53.23904 3221.0 58.995491 32511.0 68.300629 2953.0 78.732162 3216.0 92.366241 4202.0 97.229736 2988.0 101.700043 3554.0 102.571953 3045.0 110.034813 13627.0 110.047432 5778.0 114.028038 3694.0 115.03566 3233.0 120.056396 3907.0 120.661873 3148.0 122.040047 6546.0 124.050583 19161.0 125.01667 17588.0 126.001266 3112.0 126.01194 17653.0 127.035294 32876.0 129.038391 21224.0 137.045685 481175.0 138.012634 3348.0 140.028458 26078.0 142.046204 125458.0 143.027145 3898.0 144.022919 3377.0 148.050552 19380.0 149.045761 55386.0 150.036041 4777.0 150.053528 26527.0 150.996109 12583.0 151.06134 84158.0 152.027374 46307.0 153.02272 19471.0 153.036942 7793.0 154.006927 84869.0 161.045715 17046.0 163.060013 6453.0 164.06955 5709.0 165.077148 15340.0 167.001938 17299.0 167.038574 3247.0 168.009384 15857.0 168.022812 139798.0 169.018326 14081.0 172.017548 20255.0 175.061234 192909.0 175.915207 3185.0 176.069214 49703.0 177.022812 4377.0 177.076889 16400.0 178.006516 3367.0 181.017639 2124664.0 182.038177 3976.0 193.017761 7716.0 194.025497 12951.0 195.033279 813137.0 196.040634 22167.0 197.049118 5198.0 209.012558 81382.0 209.048859 1625291.0 222.748001 3991.0 227.058533 22162.0 236.060959 4496.0 237.043625 3236917.0 250.074448 23999.0 348.070923 4484.0 366.082306 117141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120547 PEPMASS=364.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13F2N5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-10-4-3-8(16)5-9(10)17/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=BFEINOCSJGXGAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120547 SCANS=18112 51.82909 2426.0 53.342991 2277.0 55.75861 2624.0 57.97517 23096.0 63.079029 2392.0 63.19643 2474.0 65.014168 11240.0 65.998161 2992.0 69.95993 2434.0 84.24688 2430.0 92.025253 12061.0 92.378754 3081.0 93.045837 44576.0 123.996933 5017.0 132.806686 2590.0 134.02327 4161.0 135.031219 169768.0 136.020035 31418.0 136.213287 2885.0 149.940948 3089.0 151.026184 2886.0 151.997513 3400.0 152.028702 21989.0 159.986465 3327.0 161.046616 10714.0 163.062515 165395.0 165.995712 13101.0 167.003357 64379.0 167.018845 13725.0 172.003433 5122.0 178.049194 3964.0 179.003342 270486.0 179.057419 55464.0 179.992615 34332.0 193.019196 10677.0 194.026672 391055.0 195.034561 342473.0 199.041214 3431.0 199.998764 40341.0 207.034805 14878.0 209.050934 34241.0 235.028976 55240.0 242.04837 23985.0 245.007629 3899.0 262.052887 4661.0 270.07785 3403.0 284.093201 5575.0 290.085663 31141.0 344.062073 260231.0 364.069 87006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120548 PEPMASS=388.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13F2N5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-10-4-3-8(16)5-9(10)17/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=BFEINOCSJGXGAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120548 SCANS=18113 55.442451 2534.0 61.8731 2602.0 63.273491 2986.0 65.20932 3004.0 73.94577 3346.0 78.262444 2924.0 92.365448 3057.0 97.98761 2816.0 118.642326 3012.0 124.468437 2739.0 136.111389 2767.0 158.574753 2676.0 187.058716 3161.0 217.014526 3126.0 218.023056 62616.0 259.026062 3477.0 388.064392 3508007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120549 PEPMASS=729.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13F2N5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-10-4-3-8(16)5-9(10)17/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=BFEINOCSJGXGAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120549 SCANS=18114 59.362881 3059.0 63.25914 2845.0 70.599617 3090.0 82.395798 5389.0 84.219437 3894.0 85.336349 3451.0 93.045517 4555.0 99.793198 3230.0 135.031113 32580.0 136.020706 5131.0 157.973602 3663.0 163.062546 29748.0 167.003098 6295.0 179.00296 40564.0 179.058334 5205.0 179.992584 5064.0 194.02652 75181.0 195.034393 54510.0 207.035614 5281.0 209.051422 3591.0 209.154861 11224.0 222.218826 3062.0 225.698578 3354.0 235.028885 5004.0 290.085022 6155.0 344.062439 63612.0 364.068909 88276.0 452.212433 3530.0 468.114685 3177.0 593.734192 3224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120550 PEPMASS=465.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(4-ethoxyphenyl)sulfonyl](4-methylphenyl)amino}-1-(2-1,2,3,4-tetrahydroiso quinolyl)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H28N2O4S/c1-3-32-24-12-14-25(15-13-24)33(30,31)28(23-10-8-20(2)9-11-23)19-26(29)27-17-16-21-6-4-5-7-22(21)18-27/h4-15H,3,16-19H2,1-2H3 INCHIAUX=CCIHFNCEUSGBES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120550 SCANS=18115 54.364899 3639.0 55.01807 3591.0 56.826462 3396.0 63.02343 4146.0 63.569691 3206.0 65.038971 61673.0 67.054649 7698.0 68.435341 3719.0 77.039253 4130.0 79.054573 7205.0 80.04998 4243.0 91.054367 267007.0 92.062103 58144.0 93.070084 127490.0 94.041313 22471.0 95.049118 8043.0 103.054001 17909.0 104.061836 5778.0 105.057579 9502.0 105.070068 18692.0 106.064957 16247.0 107.049141 322511.0 107.065407 6639.0 107.072884 173517.0 109.028641 32627.0 109.064407 9626.0 110.05999 9798.0 115.054749 7070.0 116.062263 18586.0 117.069847 363270.0 118.065163 64434.0 119.059959 7179.0 119.072868 22404.0 119.739594 16225.0 120.080803 10597606.0 120.423767 16836.0 121.028152 34612.0 121.064758 5847.0 121.088623 5881.0 126.036987 18816.0 127.02227 5105.0 130.065094 432778.0 131.072906 505854.0 131.582321 4432.0 132.08078 295419.0 133.088089 4213.0 134.059967 59899.0 134.096329 289190.0 135.080383 204774.0 136.02182 5311.0 136.075912 6316.0 137.059677 22032.0 139.075195 26924.0 142.064423 4456.0 144.080475 53276.0 145.088577 1939046.0 147.067337 4800.0 149.059723 28925.0 149.071274 32931.0 154.032043 83453.0 160.075439 18698.0 164.016479 48079.0 172.075577 7223.0 173.083481 1933371.0 174.091293 165804.0 182.027054 22527.0 185.02597 51721.0 197.083069 8161.0 205.072998 42538.0 212.041458 4814.0 241.055603 10015.0 249.877594 4093.0 263.152924 6629.0 279.148376 60591.0 280.156677 2703818.0 304.09967 331019.0 315.115356 68427.0 343.110901 50442.0 465.183716 463030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120551 PEPMASS=487.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(4-ethoxyphenyl)sulfonyl](4-methylphenyl)amino}-1-(2-1,2,3,4-tetrahydroiso quinolyl)ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H28N2O4S/c1-3-32-24-12-14-25(15-13-24)33(30,31)28(23-10-8-20(2)9-11-23)19-26(29)27-17-16-21-6-4-5-7-22(21)18-27/h4-15H,3,16-19H2,1-2H3 INCHIAUX=CCIHFNCEUSGBES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120551 SCANS=18116 64.01622 3763.0 92.370758 4071.0 104.274109 3126.0 128.060043 3875.0 129.054993 12384.0 131.046585 11986.0 142.06279 42815.0 154.062714 110863.0 155.070648 58484.0 157.962128 3433.0 160.049484 32733.0 160.073898 3454.0 187.060165 16660.0 199.263519 3361.0 215.055191 19830.0 226.123993 2998.0 244.110245 6541.0 284.379211 3117.0 294.411285 3089.0 301.131195 79693.0 302.138611 523098.0 334.128601 13946.0 450.516327 3391.0 487.166077 3376110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120552 PEPMASS=406.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(indol-3-ylmethylene)-1,3-diphenyl-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2c[nH]c3ccccc23)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 INCHI=InChI=1S/C25H17N3O3/c29-23-21(15-17-16-26-22-14-8-7-13-20(17)22)24(30)28(19-11-5-2-6-12-19)25(31)27(23)18-9-3-1-4-10-18/h1-16,26H INCHIAUX=VSTWCIUULOBCGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120552 SCANS=18117 59.85643 3391.0 70.309174 3220.0 73.774658 2802.0 78.014183 2692.0 93.443398 3054.0 102.714943 2720.0 136.271347 3046.0 140.050369 522373.0 144.045105 38691.0 155.03743 2932.0 162.158386 3619.0 162.173645 3198.0 165.045441 180476.0 166.053635 12913.0 167.061096 117744.0 168.045258 1603233.0 241.077423 6247.0 242.085602 4449.0 243.092636 2483908.0 287.082397 25582.0 406.119781 1762802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120553 PEPMASS=408.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(indol-3-ylmethylene)-1,3-diphenyl-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2c[nH]c3ccccc23)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 INCHI=InChI=1S/C25H17N3O3/c29-23-21(15-17-16-26-22-14-8-7-13-20(17)22)24(30)28(19-11-5-2-6-12-19)25(31)27(23)18-9-3-1-4-10-18/h1-16,26H INCHIAUX=VSTWCIUULOBCGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120553 SCANS=18118 53.039131 26289.0 58.626282 2856.0 65.039047 4546.0 91.054329 4143.0 92.049622 51312.0 93.374649 3058.0 95.04895 10506.0 104.04937 31916.0 115.054237 222209.0 116.049347 13171.0 117.057487 4139.0 118.065033 87080.0 120.044357 495795.0 128.049393 197884.0 130.06517 42559.0 140.049545 49853.0 141.056503 5382.0 142.065186 161782.0 142.351761 2994.0 144.044296 21359.0 146.023514 41485.0 146.05986 75823.0 160.075363 28102.0 167.060257 22442.0 168.044006 50469.0 168.068451 12997.0 170.059952 966435.0 185.070633 7261.0 190.049957 6478.0 196.039215 91096.0 204.08075 4815.0 214.049576 257091.0 216.080719 96185.0 217.089325 30921.0 218.096176 13397.0 219.090652 3534.0 220.077377 6113.0 221.10672 45049.0 230.085556 6168.0 233.107559 22105.0 234.090744 4394.0 242.082581 25655.0 243.091415 105432.0 244.075378 49563.0 244.099274 13120.0 245.107056 167933.0 247.086777 7249.0 248.071716 4090.0 261.101685 57894.0 270.078522 6568.0 271.086243 658545.0 272.092896 5858.0 287.08316 5757.0 289.09668 701977.0 291.125275 3340.0 322.307831 3120.0 408.13385 1526529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120554 PEPMASS=430.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(indol-3-ylmethylene)-1,3-diphenyl-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2c[nH]c3ccccc23)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1 INCHI=InChI=1S/C25H17N3O3/c29-23-21(15-17-16-26-22-14-8-7-13-20(17)22)24(30)28(19-11-5-2-6-12-19)25(31)27(23)18-9-3-1-4-10-18/h1-16,26H INCHIAUX=VSTWCIUULOBCGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120554 SCANS=18119 51.383438 2314.0 62.94952 2411.0 104.310783 2862.0 141.480804 2548.0 210.995255 2538.0 214.021683 2355.0 228.864792 2666.0 338.479034 2569.0 389.168549 7976.0 417.693787 2655.0 430.115967 459588.0 448.12735 2995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120555 PEPMASS=186.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-amino-2-oxohydroquinoline-3-carbonitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(O)nc2ccccc2c1N INCHI=InChI=1S/C10H7N3O/c11-5-7-9(12)6-3-1-2-4-8(6)13-10(7)14/h1-4H,(H3,12,13,14) INCHIAUX=WDULLPIFJCJVCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120555 SCANS=18120 73.958878 2684.0 84.959938 16320.0 98.060593 3465.0 114.034233 5264.0 115.953346 3152.0 116.049423 32645.0 116.972572 2849.0 119.060623 17070.0 131.06073 3158.0 132.044388 281510.0 133.964554 3392.0 134.059952 4749.0 141.044724 958009.0 143.060425 4818.0 159.055878 5405.0 161.07077 6021.0 163.045685 3415.0 168.055588 298872.0 182.072342 2997.0 185.058685 4355.0 185.413986 4377.0 186.066147 6405685.0 204.235947 2758.0 209.082092 4963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120556 PEPMASS=184.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-amino-2-oxohydroquinoline-3-carbonitrile CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(O)nc2ccccc2c1N INCHI=InChI=1S/C10H7N3O/c11-5-7-9(12)6-3-1-2-4-8(6)13-10(7)14/h1-4H,(H3,12,13,14) INCHIAUX=WDULLPIFJCJVCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120556 SCANS=18121 65.014107 43340.0 65.255386 2187.0 65.998177 142422.0 73.962784 2333.0 82.361389 2218.0 82.40667 2581.0 92.389778 2660.0 100.287498 2417.0 100.550133 2546.0 104.295387 3288.0 114.035133 2823.0 116.928749 3795.0 117.045921 14088.0 138.929901 2907.0 141.046097 143570.0 183.913544 20043.0 184.051926 1384840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120557 PEPMASS=208.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-amino-2-oxohydroquinoline-3-carbonitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(O)nc2ccccc2c1N INCHI=InChI=1S/C10H7N3O/c11-5-7-9(12)6-3-1-2-4-8(6)13-10(7)14/h1-4H,(H3,12,13,14) INCHIAUX=WDULLPIFJCJVCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120557 SCANS=18122 50.264999 2314.0 55.518921 2205.0 71.952461 2937.0 73.948997 2474.0 84.954453 4148.0 84.959991 99395.0 102.970337 13237.0 104.28196 2906.0 125.986298 11830.0 143.996735 19619.0 148.392212 1969.0 174.985916 16634.0 184.969894 15615.0 208.048141 513496.0 220.491989 2048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120558 PEPMASS=220.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-amino-2-oxohydroquinoline-3-carbonitrile CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(O)nc2ccccc2c1N INCHI=InChI=1S/C10H7N3O/c11-5-7-9(12)6-3-1-2-4-8(6)13-10(7)14/h1-4H,(H3,12,13,14) INCHIAUX=WDULLPIFJCJVCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120558 SCANS=18123 66.751419 2514.0 73.96521 2191.0 75.186539 2026.0 82.408943 2841.0 105.173973 2019.0 134.216095 1893.0 157.991882 2665.0 168.482574 2044.0 184.051849 54975.0 219.845947 15635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120559 PEPMASS=327.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-naphthylprop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1Cl)c1cccc2ccccc12 INCHI=InChI=1S/C19H12Cl2O/c20-15-10-8-14(18(21)12-15)9-11-19(22)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H/b11-9+ INCHIAUX=JUFIJEPROUYJLV-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120559 SCANS=18124 63.023621 6217.0 65.03904 9469.0 73.203827 4485.0 75.023193 257256.0 75.067261 4365.0 76.030922 5369.0 77.002602 29851.0 77.10817 4633.0 84.984291 10479.0 87.000107 10712.0 89.039062 6090.0 97.57637 4924.0 98.093712 4682.0 98.984138 106132.0 99.022987 37355.0 100.031189 8514.0 103.037231 5054.0 103.054222 159283.0 104.290558 6641.0 110.999557 50752.0 118.041191 10183.0 125.015244 94082.0 127.05439 8717.0 128.061798 7671.0 129.069641 22277.0 131.048965 8935.0 134.999115 85749.0 135.598724 5039.0 136.007446 6032615.0 139.006271 8738.0 141.069504 9215.0 145.064713 141285.0 146.976334 24523.0 152.062149 83353.0 153.009979 76841.0 153.069748 479592.0 155.049072 300521.0 155.060959 94740.0 157.981216 7331.0 158.976349 99130.0 163.005615 324148.0 164.00235 10400.0 168.055984 18631.0 169.969101 9264.0 170.399078 7456.0 170.976212 18355342.0 171.555527 10844.0 172.955643 30784.0 174.971115 53636.0 174.991959 24492.0 179.911789 6078.0 181.064575 539440.0 188.986206 41794.0 198.245499 6886.0 198.971069 14288616.0 199.698883 7317.0 211.188354 5215.0 212.002579 270926.0 213.003403 7089.0 215.086075 31123.0 228.093185 116393.0 229.10051 122804.0 231.033737 19158.0 239.085159 267633.0 244.029495 7552.0 249.045792 37599.0 250.052948 5900.0 255.080948 23011.0 256.088104 25761.0 257.095428 55624.0 262.054871 10911.0 263.062347 32942.0 264.068695 24899.0 273.045593 51435.0 274.054535 31929.0 277.041443 31481.0 283.006226 9666.0 291.056641 159062.0 292.063934 100296.0 297.02478 6202.0 299.037903 72176.0 309.022461 700072.0 312.010101 22664.0 325.511108 6993.0 326.377747 6282.0 327.033081 8859086.0 327.381927 21755.0 328.568726 5979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120560 PEPMASS=327.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-naphthylprop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1Cl)c1cccc2ccccc12 INCHI=InChI=1S/C19H12Cl2O/c20-15-10-8-14(18(21)12-15)9-11-19(22)17-7-3-5-13-4-1-2-6-16(13)17/h1-12H/b11-9+ INCHIAUX=JUFIJEPROUYJLV-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120560 SCANS=18125 53.00275 6341.0 54.937778 3220.0 57.007252 2827.0 57.838428 2877.0 66.739906 2979.0 71.791008 2928.0 75.02314 49530.0 82.396027 3598.0 92.376007 4496.0 98.984131 38226.0 99.02317 12820.0 103.053978 42675.0 110.99939 11287.0 117.847717 3038.0 123.874207 3132.0 125.015167 13770.0 134.999847 12914.0 136.00737 1219120.0 141.069351 3601.0 145.064438 16239.0 152.007034 3137.0 152.062241 7340.0 153.009445 3548.0 153.069565 92753.0 155.048904 61595.0 155.06076 18885.0 158.976105 15557.0 163.005585 64184.0 170.976074 3601712.0 174.971588 13501.0 174.992004 7060.0 181.064499 112927.0 185.299057 3108.0 188.986374 22499.0 198.970978 3032458.0 212.002563 149608.0 215.084564 5740.0 228.092484 21968.0 229.101349 28732.0 231.033813 6270.0 239.084442 49001.0 249.046448 5425.0 254.172119 3023.0 257.095581 12098.0 264.070679 3748.0 273.045898 12676.0 274.680054 3068.0 291.056091 28291.0 292.063812 20578.0 292.097565 3541.0 295.570648 3934.0 299.03891 14110.0 308.980743 3263.0 308.987701 2805.0 309.022339 144494.0 327.033081 1951658.0 327.378418 3741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120561 PEPMASS=425.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)pr op-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(COc3cccc(C)c3C)c2)cc1 INCHI=InChI=1S/C26H26O4/c1-18-6-5-7-25(19(18)2)30-17-22-16-20(9-15-26(22)29-4)8-14-24(27)21-10-12-23(28-3)13-11-21/h5-16H,17H2,1-4H3/b14-8+ INCHIAUX=QAGHHHJTLDMMTR-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120561 SCANS=18126 55.916199 3408.0 72.04496 3871.0 90.977058 7966.0 92.373482 4271.0 113.050278 3647.0 118.648788 4094.0 135.043976 7662.0 144.054077 47249.0 171.041138 19754.0 251.105347 4354.0 263.067749 6749.0 263.106628 5617.0 273.085815 5693.0 275.104004 23941.0 289.086731 5573.0 303.0979 85209.0 304.10614 77610.0 305.114136 100959.0 306.084473 52693.0 336.096069 170504.0 410.145233 44410.0 425.171326 13303330.0 427.461304 5070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120562 PEPMASS=403.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)pr op-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(COc3cccc(C)c3C)c2)cc1 INCHI=InChI=1S/C26H26O4/c1-18-6-5-7-25(19(18)2)30-17-22-16-20(9-15-26(22)29-4)8-14-24(27)21-10-12-23(28-3)13-11-21/h5-16H,17H2,1-4H3/b14-8+ INCHIAUX=QAGHHHJTLDMMTR-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120562 SCANS=18127 51.023479 9642.0 53.039021 17160.0 55.018291 353241.0 61.089401 6534.0 65.038933 42217.0 67.054367 15483.0 68.026016 16924.0 69.034103 11806.0 71.049469 98161.0 72.980438 7227.0 73.945152 8199.0 76.675163 7411.0 77.039131 9337.0 78.046738 9711.0 79.049316 8839.0 79.054466 281965.0 85.028481 55806.0 91.05426 500548.0 92.025597 50492.0 93.069794 46551.0 95.049271 61090.0 101.838997 6942.0 103.054176 46217.0 105.033783 13233.0 105.044434 10633.0 105.069809 203523.0 106.041618 10664.0 107.04895 52029.0 107.085472 234908.0 108.056969 18864.0 109.064232 53702.0 115.054092 497877.0 116.061859 12221.0 117.069672 337990.0 118.041023 11314.0 119.048607 32568.0 119.085503 109688.0 121.028328 10633.0 121.064613 1057403.0 123.043823 9408.0 125.059387 85881.0 128.062363 8912.0 129.070038 15560.0 130.041763 16289.0 131.049164 35468.0 132.057068 29572.0 133.064621 231124.0 135.043915 3947092.0 135.080231 2397068.0 137.059769 10366.0 143.04892 126545.0 143.060272 10572.0 144.056808 16273.0 145.064606 1045636.0 146.072708 33821.0 147.080215 82364.0 149.059052 56743.0 152.062164 58733.0 153.069702 29430.0 158.072784 66648.0 159.043854 26993.0 159.08046 32011.0 161.044678 10372.0 161.059387 481325.0 165.06958 843108.0 166.07753 132367.0 167.085358 92325.0 168.056305 10344.0 169.066162 8091.0 171.080399 46253.0 173.059372 281441.0 174.066528 25640.0 176.062759 43667.0 177.069443 45474.0 178.07724 445629.0 178.094635 17353.0 179.085266 512384.0 180.056793 48693.0 180.092987 443956.0 181.064453 77052.0 181.101379 9110.0 182.072144 58276.0 183.080429 50888.0 184.087891 9811.0 188.082809 10590.0 189.069412 256394.0 190.062225 7457.0 190.077286 546464.0 191.085266 652851.0 192.060028 7444.0 192.078598 9056.0 192.092987 346859.0 193.06456 508721.0 193.100037 111834.0 194.072449 288607.0 194.106277 9450.0 195.080185 594844.0 196.087646 88335.0 197.095688 96123.0 198.067184 13089.0 201.09079 14021.0 202.077179 67126.0 203.085571 46699.0 204.093719 11971.0 205.064407 279535.0 205.100922 32545.0 206.072159 313171.0 206.094711 12055.0 207.079956 506908.0 208.087906 1824638.0 209.095779 720916.0 210.068344 79433.0 210.103424 220420.0 210.124161 12968.0 210.747482 12380.0 211.075195 114335.0 211.111069 11369.0 212.083115 16908.0 217.064606 15925.0 218.072235 297971.0 219.080215 309402.0 220.088074 305835.0 221.060471 94888.0 221.095657 735737.0 222.103531 261766.0 223.075058 279194.0 223.111649 437480.0 224.082336 63480.0 225.090591 252253.0 225.126968 57627.0 226.09874 69661.0 227.106247 121077.0 232.087967 41730.0 233.059753 71083.0 233.095657 490620.0 234.066528 149675.0 235.075012 192156.0 235.111572 78278.0 236.082626 291496.0 237.090576 208975.0 238.098236 549101.0 239.106735 89371.0 248.08252 474598.0 249.090424 304615.0 250.098343 174051.0 251.07225 134656.0 251.105942 2134293.0 252.114136 40926.0 253.121567 503653.0 263.106018 1029727.0 265.085083 62055.0 266.092957 365837.0 269.116516 882435.0 281.116608 12386212.0 282.344452 10151.0 403.18927 1019341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120563 PEPMASS=425.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)pr op-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(COc3cccc(C)c3C)c2)cc1 INCHI=InChI=1S/C26H26O4/c1-18-6-5-7-25(19(18)2)30-17-22-16-20(9-15-26(22)29-4)8-14-24(27)21-10-12-23(28-3)13-11-21/h5-16H,17H2,1-4H3/b14-8+ INCHIAUX=QAGHHHJTLDMMTR-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120563 SCANS=18128 56.396599 2575.0 61.228081 2262.0 66.730972 2471.0 66.734917 2541.0 82.162117 2918.0 82.387711 2904.0 88.79274 2976.0 90.976646 4020.0 92.361588 3197.0 97.239227 2533.0 103.459084 2123.0 129.851852 2873.0 133.849518 2432.0 151.089386 2396.0 159.867844 2288.0 303.096802 2574.0 305.112549 5491.0 334.6073 2483.0 336.097504 12701.0 365.191986 3909.0 425.170715 1046514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120564 PEPMASS=403.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{3-[(2,3-dimethylphenoxy)methyl]-4-methoxyphenyl}-1-(4-methoxyphenyl)pr op-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(OC)c(COc3cccc(C)c3C)c2)cc1 INCHI=InChI=1S/C26H26O4/c1-18-6-5-7-25(19(18)2)30-17-22-16-20(9-15-26(22)29-4)8-14-24(27)21-10-12-23(28-3)13-11-21/h5-16H,17H2,1-4H3/b14-8+ INCHIAUX=QAGHHHJTLDMMTR-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120564 SCANS=18129 55.018269 9704.0 57.070541 2948.0 60.5756 2340.0 91.054352 5913.0 108.533546 2410.0 115.05452 3331.0 115.164337 2704.0 121.06472 11323.0 135.044159 44137.0 135.080536 36134.0 145.064331 10137.0 155.696732 2396.0 158.360977 2534.0 161.059845 5917.0 165.069473 4836.0 178.078323 4137.0 179.085236 3886.0 180.092728 3145.0 190.077652 4022.0 191.086319 3817.0 192.09288 3984.0 193.064011 3159.0 194.07283 3235.0 195.080185 2691.0 205.063507 2919.0 206.072372 2902.0 207.08017 2773.0 208.088287 20553.0 209.096176 12270.0 219.08046 3356.0 221.095871 5584.0 223.110504 4118.0 233.094498 3638.0 238.097672 3821.0 248.082275 3381.0 249.089447 3241.0 251.10582 19473.0 253.121445 4328.0 263.106354 11477.0 266.093323 5090.0 269.116516 12472.0 281.117035 170741.0 337.436646 2642.0 362.562317 3060.0 403.089935 10353.0 403.187225 17391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120565 PEPMASS=345.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl][benzylsulfonyl]amine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O3S/c1-23-16-7-8-18-17(11-16)15(12-19-18)9-10-20-24(21,22)13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3 INCHIAUX=MGHVRUUNDIWVKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120565 SCANS=18130 51.02335 3234.0 63.023239 3533.0 65.038933 155845.0 73.803757 3372.0 73.965599 5339.0 91.054314 4983891.0 91.279778 3304.0 92.391281 4040.0 103.054024 40223.0 105.070099 3891.0 108.08062 5071.0 115.054077 67035.0 117.058647 9310.0 117.069717 185074.0 118.064941 15244.0 119.085663 5996.0 120.080673 76167.0 129.070068 13656.0 130.065109 67363.0 131.0728 139553.0 132.057144 4631.0 132.08107 17543.0 133.052414 7404.0 134.06044 5791.0 136.075943 20431.0 142.065109 22182.0 143.072754 208813.0 144.080521 57395.0 145.052216 7507.0 145.064606 5513.0 145.088516 17248.0 146.06012 46442.0 146.096237 4713.0 147.067688 39190.0 147.080505 19407.0 148.075836 16641.0 154.065033 15427.0 155.072784 55917.0 156.081116 15302.0 158.05986 111640.0 158.073425 4777.0 159.067673 649690.0 160.075516 240964.0 161.082047 119646.0 162.055389 5115.0 162.091125 162377.0 164.914841 3505.0 171.068054 6772.0 172.074951 23918.0 173.06955 3412.0 173.083282 211434.0 174.091156 2486680.0 186.090927 127577.0 189.101974 33468.0 190.109955 15205.0 205.088913 4410.0 206.096848 27879.0 207.103348 6396.0 217.087662 29582.0 218.096069 33843.0 220.076447 5102.0 220.111862 19547.0 221.119965 32822.0 232.112137 47899.0 233.119644 29314.0 234.090836 101835.0 235.098709 21091.0 236.142654 25924.0 248.106308 97950.0 249.114288 88702.0 252.137909 45343.0 264.137726 1428052.0 281.163452 31311.0 345.125305 43392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120566 PEPMASS=367.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl][benzylsulfonyl]amine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O3S/c1-23-16-7-8-18-17(11-16)15(12-19-18)9-10-20-24(21,22)13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3 INCHIAUX=MGHVRUUNDIWVKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120566 SCANS=18131 59.118118 2659.0 66.576424 2541.0 82.413177 3119.0 91.054169 10170.0 91.118187 2732.0 118.676567 3251.0 145.339951 2739.0 174.090912 3955.0 194.025238 4639.0 209.668076 3665.0 216.441071 2792.0 259.050446 4509.0 289.237549 3000.0 290.792297 2818.0 349.034607 3076.0 367.108032 2917441.0 385.121704 4166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120567 PEPMASS=343.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl][benzylsulfonyl]amine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O3S/c1-23-16-7-8-18-17(11-16)15(12-19-18)9-10-20-24(21,22)13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3 INCHIAUX=MGHVRUUNDIWVKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120567 SCANS=18132 51.844009 2607.0 59.55233 2760.0 60.378559 2352.0 61.970131 21817.0 63.962109 174642.0 64.311234 2324.0 64.96994 123521.0 68.321548 2311.0 68.995522 5113.0 69.743507 2902.0 72.90287 2404.0 77.96534 10767.0 78.973137 374332.0 79.957298 23488.0 80.965027 133284.0 83.14238 3347.0 91.750366 2717.0 91.981087 55931.0 92.995613 11378.0 93.960388 1065593.0 118.694313 3459.0 126.495377 2743.0 132.045197 5160.0 136.259766 3564.0 142.992401 5245.0 144.045685 3881.0 145.053192 3528.0 146.987595 3203.0 152.017593 5037.0 156.92099 5790.0 159.03273 12758.0 160.040283 72644.0 170.028137 1728159.0 174.079071 5294.0 189.102478 4128.0 206.898392 5854.0 208.167496 18039.0 274.88501 2936.0 303.255554 3607.0 342.979309 29569.0 343.112274 412689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120568 PEPMASS=389.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl][benzylsulfonyl]amine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O3S/c1-23-16-7-8-18-17(11-16)15(12-19-18)9-10-20-24(21,22)13-14-5-3-2-4-6-14/h2-8,11-12,19-20H,9-10,13H2,1H3 INCHIAUX=MGHVRUUNDIWVKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120568 SCANS=18133 50.89006 2346.0 63.96191 25770.0 64.969879 21549.0 78.973099 48815.0 79.957321 3010.0 80.965027 18364.0 82.425636 2384.0 91.981239 9346.0 92.995628 3806.0 93.960327 112931.0 128.964157 2219.0 154.992203 2771.0 170.028168 176063.0 170.4422 2597.0 216.989182 4321.0 226.261566 2417.0 254.985825 4697.0 302.985016 2887.0 304.983704 19857.0 324.988617 3447.0 343.112366 139600.0 352.628479 2901.0 388.992859 2226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120569 PEPMASS=389.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(24R)-12,25-dimethyldispiro[1,3-dioxolane-4,4'-1,3-dioxolane-5',14''-tetracycl o[8.7.0.0<2,7>.0<11,15>]heptadecane]-16-en-15-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC21OCOC12COCO2 INCHI=InChI=1S/C23H32O5/c1-20-8-5-16(24)11-15(20)3-4-17-18(20)6-9-21(2)19(17)7-10-22(21)23(28-14-26-22)12-25-13-27-23/h11,17-19H,3-10,12-14H2,1-2H3/t17?,18?,19?,20?,21?,22-,23?/m1/s1 INCHIAUX=WFZVFCIUAYURKP-RHFCGKNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120569 SCANS=18134 53.039051 22778.0 55.01836 72315.0 55.05476 76080.0 57.034 33116.0 65.038963 53402.0 66.046753 15307.0 66.740723 15724.0 67.054588 505811.0 69.033752 89263.0 69.070267 290891.0 71.049469 20312.0 74.653938 17032.0 77.03878 24206.0 79.054497 1547310.0 81.033737 58922.0 81.070137 1723812.0 83.049362 868623.0 83.085732 19282.0 85.064934 28967.0 87.044067 61282.0 89.023422 269540.0 91.048286 27666.0 91.054314 550965.0 93.069977 760878.0 94.04126 19790.0 95.049019 135336.0 95.078659 21196.0 95.085617 634263.0 97.064857 12614498.0 99.043907 64954.0 103.053833 21587.0 105.069839 1041248.0 107.048828 111626.0 107.085457 745582.0 109.064796 14111934.0 109.101578 160282.0 111.043938 36008.0 111.080193 56813.0 111.831467 15490.0 115.038963 20928.0 117.069748 279522.0 119.085587 736895.0 121.064774 507322.0 121.101143 260567.0 123.080338 1492545.0 125.095947 76819.0 128.062057 63613.0 129.069641 220393.0 130.077667 23468.0 131.08548 764415.0 133.064438 86566.0 133.101089 729337.0 135.080429 251837.0 135.116562 159954.0 137.095871 196168.0 141.070129 128565.0 142.077408 91865.0 143.085495 640209.0 144.093948 24190.0 145.065033 56767.0 145.101089 1029124.0 145.113968 33987.0 147.080246 216669.0 147.116669 512971.0 149.096069 219207.0 149.132401 55119.0 151.075516 57919.0 151.111435 56765.0 153.070297 17945.0 153.091949 18992.0 154.077103 32939.0 155.08522 295636.0 156.092972 63335.0 157.101044 601386.0 158.108795 17750.0 159.080139 98239.0 159.116669 811656.0 161.096085 196621.0 161.132416 400502.0 163.075958 126616.0 163.111679 504093.0 163.145493 18150.0 165.09079 68589.0 167.085144 120294.0 168.093552 73933.0 169.101105 642533.0 170.108398 27776.0 171.080414 24677.0 171.116608 567936.0 172.124344 55038.0 173.096588 201898.0 173.132309 941300.0 175.11171 190188.0 175.1483 201002.0 177.127167 197000.0 179.085327 28133.0 181.100601 221258.0 182.108047 109079.0 183.116837 412340.0 185.095947 81973.0 185.132385 505770.0 186.139954 19119.0 187.111771 180544.0 187.147995 372373.0 189.127457 185574.0 189.164261 19160.0 191.105759 19476.0 191.143051 32971.0 193.101288 85442.0 194.108826 60417.0 195.11676 266329.0 196.124771 27422.0 197.097549 29039.0 197.132385 498722.0 198.139908 19949.0 199.112 92651.0 199.14743 214504.0 201.126953 133706.0 201.163452 69368.0 203.142776 206873.0 205.100006 27326.0 205.120972 15715.0 207.116425 95572.0 208.123062 21394.0 209.132294 339755.0 210.138748 21934.0 211.11171 20958.0 211.147781 355672.0 213.127151 96712.0 213.163895 194421.0 215.142746 228056.0 217.158676 56074.0 218.110413 19699.0 219.115555 35472.0 220.124512 21789.0 221.131699 84261.0 223.14743 170326.0 225.126862 32619.0 225.163086 195003.0 227.142792 87522.0 227.177902 24674.0 229.158432 84404.0 233.131592 56218.0 233.153656 94668.0 235.147354 129364.0 236.155746 19668.0 237.126801 33228.0 237.163025 88811.0 239.142609 68736.0 239.180573 20074.0 241.158478 59116.0 241.194672 17456.0 243.174377 67557.0 245.153244 141300.0 249.163391 70858.0 251.182541 154160.0 253.158188 111175.0 253.194672 178700.0 254.166107 63887.0 257.153076 32230.0 259.168335 25889.0 260.153442 17335.0 263.162292 137730.0 265.161163 29913.0 265.194458 140294.0 267.174164 34494.0 269.189453 600728.0 271.2052 228760.0 275.178558 35271.0 277.180084 85711.0 281.189392 65882.0 283.203735 181578.0 293.18927 430026.0 295.205597 88227.0 299.199615 110532.0 301.215637 1374953.0 311.199768 778819.0 313.215424 29004.0 323.199951 36356.0 329.210114 746437.0 341.210938 664103.0 359.220978 985652.0 389.231598 18755038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120570 PEPMASS=313.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1-carbamoyl-2-phenylethyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(Cc1ccccc1)N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H16N2O4/c18-16(20)13(8-11-4-2-1-3-5-11)19-17(21)12-6-7-14-15(9-12)23-10-22-14/h1-7,9,13H,8,10H2,(H2,18,20)(H,19,21) INCHIAUX=ASOPKRIVVRPMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120570 SCANS=18135 51.02346 5873.0 53.00272 31308.0 55.018379 27239.0 56.214329 3581.0 58.513081 2644.0 61.33379 3402.0 63.023602 5174.0 65.038933 115577.0 68.997543 110794.0 69.033852 5860.0 71.013023 3635.0 89.6866 3615.0 91.054413 33546.0 95.006142 3953.0 95.012871 87515.0 109.028481 3532.0 121.028481 5216.0 125.023132 30069.0 127.038887 4741.0 137.022415 4693.0 139.038849 15542.0 149.023331 8599718.0 210.064789 7068.0 223.005966 3611.0 225.090775 39210.0 268.096527 1494396.0 296.09137 511301.0 299.279785 3890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120571 PEPMASS=335.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1-carbamoyl-2-phenylethyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(Cc1ccccc1)N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H16N2O4/c18-16(20)13(8-11-4-2-1-3-5-11)19-17(21)12-6-7-14-15(9-12)23-10-22-14/h1-7,9,13H,8,10H2,(H2,18,20)(H,19,21) INCHIAUX=ASOPKRIVVRPMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120571 SCANS=18136 51.090672 2495.0 54.643478 2405.0 73.955002 4042.0 82.402992 2900.0 149.023636 4711.0 153.881241 2613.0 160.069717 2324.0 311.030273 2652.0 318.071808 10204.0 335.099823 2485308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120572 PEPMASS=311.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1-carbamoyl-2-phenylethyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(Cc1ccccc1)N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H16N2O4/c18-16(20)13(8-11-4-2-1-3-5-11)19-17(21)12-6-7-14-15(9-12)23-10-22-14/h1-7,9,13H,8,10H2,(H2,18,20)(H,19,21) INCHIAUX=ASOPKRIVVRPMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120572 SCANS=18137 58.005531 2600.0 58.83746 2549.0 60.26825 2451.0 66.523933 3127.0 71.024757 5520.0 72.919983 2431.0 92.383713 3269.0 93.034416 3776.0 98.011887 3779.0 104.296249 3756.0 108.021843 5020.0 118.966057 9311.0 121.029694 5775.0 129.882797 2574.0 134.024521 9093.0 136.213028 2766.0 146.06134 386839.0 146.961319 102658.0 148.039795 5082.0 164.035553 1499765.0 174.956238 104041.0 175.027191 4099.0 176.035706 41533.0 202.039047 10772.0 209.242691 9305.0 219.040451 13933.0 220.049377 50838.0 242.943329 17638.0 266.082336 5770.0 293.095764 3132.0 311.103943 1259576.0 338.34729 2717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120573 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-(1-carbamoyl-2-phenylethyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(Cc1ccccc1)N=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H16N2O4/c18-16(20)13(8-11-4-2-1-3-5-11)19-17(21)12-6-7-14-15(9-12)23-10-22-14/h1-7,9,13H,8,10H2,(H2,18,20)(H,19,21) INCHIAUX=ASOPKRIVVRPMHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120573 SCANS=18138 59.43475 2566.0 80.572021 2757.0 107.150589 2259.0 123.142708 2717.0 146.060974 26501.0 157.981873 3021.0 164.035004 113734.0 176.036057 2630.0 181.904327 2334.0 188.681656 2150.0 220.049515 3707.0 224.861435 3966.0 311.10379 279392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120574 PEPMASS=519.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[4-({[(3,4,5-trimethoxyphenyl)methyl]amino}sulfonyl)phenyl]methyl}benzo[c]a zolidine-1,3-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N2O7S/c1-32-21-12-17(13-22(33-2)23(21)34-3)14-26-35(30,31)18-10-8-16(9-11-18)15-27-24(28)19-6-4-5-7-20(19)25(27)29/h4-13,26H,14-15H2,1-3H3 INCHIAUX=CPYHXXZSEBKRQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120574 SCANS=18139 53.632771 2903.0 53.927219 2305.0 67.31929 2739.0 92.914253 2753.0 134.45343 2729.0 137.059723 19429.0 138.067368 5344.0 143.314941 2869.0 148.051636 53804.0 157.956741 2943.0 181.085754 241883.0 278.145203 2994.0 315.475677 2923.0 324.906311 2815.0 446.620148 2682.0 504.094788 4970.0 519.119019 1127715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120575 PEPMASS=497.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[4-({[(3,4,5-trimethoxyphenyl)methyl]amino}sulfonyl)phenyl]methyl}benzo[c]a zolidine-1,3-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N2O7S/c1-32-21-12-17(13-22(33-2)23(21)34-3)14-26-35(30,31)18-10-8-16(9-11-18)15-27-24(28)19-6-4-5-7-20(19)25(27)29/h4-13,26H,14-15H2,1-3H3 INCHIAUX=CPYHXXZSEBKRQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120575 SCANS=18140 53.039101 3370.0 57.052311 3255.0 65.038986 14142.0 77.064934 3168.0 77.110443 3159.0 78.034157 5156.0 79.054497 6424.0 89.038712 43431.0 91.054443 36027.0 92.049873 3348.0 93.223083 3524.0 95.049217 6066.0 105.033257 20188.0 107.048973 17118.0 108.056847 6649.0 109.064552 14333.0 111.043968 5919.0 120.05732 3507.0 121.028221 5217.0 121.064667 12340.0 123.043961 24868.0 123.079597 3815.0 124.051003 4119.0 130.028671 595540.0 133.02829 82650.0 135.044083 12741.0 136.051895 66638.0 137.059784 49113.0 138.067307 95992.0 139.039001 17697.0 139.074722 5305.0 140.67662 2661.0 148.039932 9228.0 148.051697 162545.0 151.039093 30042.0 153.06926 3993.0 154.062317 114051.0 160.039108 19335.0 165.054352 20433.0 165.069443 11078.0 166.062332 247121.0 168.078766 4310.0 168.363388 3186.0 169.085754 188533.0 180.080444 24206.0 181.085709 1143194.0 195.086655 2720.0 196.09552 17980.0 197.099045 5097.0 208.075287 37708.0 209.059509 12286.0 210.813995 3507.0 235.063751 5700.0 236.070221 474200.0 251.057159 12789.0 264.076172 59885.0 304.115204 3109.0 318.042267 265130.0 329.058136 89550.0 480.110291 6005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120576 PEPMASS=495.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[4-({[(3,4,5-trimethoxyphenyl)methyl]amino}sulfonyl)phenyl]methyl}benzo[c]a zolidine-1,3-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N2O7S/c1-32-21-12-17(13-22(33-2)23(21)34-3)14-26-35(30,31)18-10-8-16(9-11-18)15-27-24(28)19-6-4-5-7-20(19)25(27)29/h4-13,26H,14-15H2,1-3H3 INCHIAUX=CPYHXXZSEBKRQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120576 SCANS=18141 51.644859 2338.0 60.537682 3851.0 63.962029 33925.0 64.969856 20639.0 66.741463 2761.0 70.207474 3359.0 74.560982 2582.0 79.957176 5494.0 92.377296 3388.0 98.621872 3202.0 109.299347 2488.0 112.985573 11276.0 120.009247 16708.0 134.024857 42646.0 136.20929 2756.0 138.031723 3390.0 146.024826 1187475.0 148.004028 81368.0 149.011932 4515.0 150.019745 12684.0 154.97319 2647.0 162.020203 5704.0 163.027451 58339.0 165.043091 15671.0 178.050949 22298.0 180.066025 3867.0 222.962326 3994.0 248.103226 2869.0 300.033722 175605.0 315.045105 5972.0 352.411743 3288.0 434.591858 2840.0 449.04364 20175.0 464.068756 67957.0 479.092926 37324.0 480.104156 21216.0 495.123322 822244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120577 PEPMASS=991.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[4-({[(3,4,5-trimethoxyphenyl)methyl]amino}sulfonyl)phenyl]methyl}benzo[c]a zolidine-1,3-dione CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC INCHI=InChI=1S/C25H24N2O7S/c1-32-21-12-17(13-22(33-2)23(21)34-3)14-26-35(30,31)18-10-8-16(9-11-18)15-27-24(28)19-6-4-5-7-20(19)25(27)29/h4-13,26H,14-15H2,1-3H3 INCHIAUX=CPYHXXZSEBKRQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120577 SCANS=18142 69.319069 3852.0 73.949593 4639.0 75.687187 4052.0 82.398651 4082.0 85.146439 4175.0 107.917557 3936.0 109.935028 5193.0 120.009018 4982.0 134.025452 15179.0 139.568375 4423.0 146.024918 514626.0 146.962158 5637.0 148.004715 31158.0 163.027451 16243.0 174.956696 9758.0 208.60611 20303.0 300.033813 78103.0 444.37674 4846.0 449.044403 16292.0 464.067444 55799.0 479.091461 32012.0 495.123566 529510.0 500.72757 4812.0 551.51001 4745.0 582.646545 5096.0 843.899048 4544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120578 PEPMASS=464.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120578 SCANS=18143 50.72879 152311.0 55.281239 148917.0 57.034031 125024.0 69.034271 766627.0 70.011276 171995.0 72.045212 879600.0 73.946617 181671.0 74.02459 65837440.0 84.661049 145624.0 92.371986 209557.0 95.050438 1779008.0 111.059227 139936.0 191.36554 138870.0 207.408173 762547.0 262.181305 818735.0 303.404449 173360.0 342.001953 148084.0 353.246216 234831.0 382.276093 1039636.0 384.289551 181166.0 398.269043 346408.0 400.285797 1946121.0 402.302032 2628928.0 464.301971 76406864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120579 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120579 SCANS=18144 55.054909 361576.0 66.732407 76464.0 67.054909 329772.0 73.941704 78021.0 76.039993 1451030.0 79.054657 311877.0 81.07048 579912.0 82.952263 65206.0 83.086311 111036.0 83.758034 74252.0 85.065063 171216.0 91.054817 336338.0 93.070358 417658.0 95.086014 670793.0 104.273247 80100.0 105.070267 762641.0 107.085876 635379.0 109.101273 438076.0 117.070473 111945.0 119.085709 695912.0 121.101761 98065.0 131.085907 351998.0 133.101318 477918.0 135.116638 86692.0 136.191513 97718.0 143.085526 482008.0 145.101471 543148.0 147.116409 320333.0 149.096725 77051.0 157.100815 689205.0 158.081543 278211.0 159.116837 497516.0 161.131882 132188.0 169.100739 179812.0 171.11647 548943.0 171.22818 81559.0 173.132614 107912.0 175.112137 112396.0 181.100494 90835.0 183.117233 434813.0 185.132294 471629.0 187.111252 95751.0 187.147964 145493.0 195.11676 74412.0 197.132645 363246.0 199.148331 378024.0 201.163681 84987.0 209.13237 1089794.0 211.148376 293465.0 213.163757 449641.0 223.14743 143917.0 225.163986 167218.0 227.143051 458237.0 227.179779 162696.0 239.180771 135287.0 263.421234 78480.0 293.225952 89923.0 319.241516 765613.0 337.252319 2163489.0 355.262146 138671.0 412.283905 6036610.0 430.294037 1156285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120580 PEPMASS=448.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120580 SCANS=18145 51.435379 31417.0 52.19997 32887.0 53.39534 32931.0 55.054871 393298.0 67.054871 393360.0 67.527237 32085.0 69.070747 149524.0 73.948349 41753.0 76.039909 1749934.0 76.044708 73809.0 79.05484 392058.0 81.070503 763329.0 83.049728 43688.0 83.086349 163688.0 85.065422 194267.0 91.054688 409709.0 91.611504 31959.0 92.371597 48513.0 93.070236 590108.0 95.085922 661131.0 105.07016 879589.0 105.077599 56175.0 106.494858 33711.0 107.085907 675064.0 109.101646 401446.0 112.076469 47977.0 114.055603 43876.0 117.070343 217611.0 119.085747 727052.0 121.101173 336206.0 123.080872 155625.0 129.070007 85464.0 131.085648 457127.0 133.101257 579309.0 135.116867 171883.0 137.096252 81865.0 143.085236 492484.0 145.101166 720545.0 147.11676 446547.0 149.096069 62164.0 149.133621 34911.0 152.107498 50585.0 155.085419 197196.0 157.100952 773759.0 158.08075 437273.0 159.116837 595799.0 161.132339 169184.0 163.11232 38816.0 169.101303 391465.0 170.108551 45502.0 171.116364 463633.0 173.095993 40049.0 173.132721 200585.0 175.112656 59346.0 175.147827 55154.0 181.101669 66580.0 183.116989 543716.0 185.096573 57097.0 185.132172 527579.0 187.11058 57584.0 187.148453 184765.0 194.10968 63745.0 195.117798 88983.0 196.12619 62091.0 197.132706 209178.0 198.111847 55745.0 199.147995 582431.0 201.163773 197003.0 209.132309 966199.0 211.147675 371588.0 213.163498 521322.0 223.148651 215252.0 224.12677 55958.0 225.164505 218919.0 227.142929 429047.0 227.178894 331868.0 229.158356 58396.0 237.165009 78523.0 239.17952 83467.0 241.19603 186819.0 250.591568 46524.0 253.195618 47352.0 277.195038 48121.0 293.227325 71090.0 295.206024 155055.0 295.241486 63397.0 309.256561 46389.0 319.24115 867156.0 337.20575 94047.0 337.251862 2473677.0 355.262665 70794.0 370.238312 52991.0 412.283813 6347008.0 430.294495 1078697.0 448.304077 168718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120581 PEPMASS=929.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(O)=NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120581 SCANS=18146 67.046661 5626.0 69.034187 52479.0 72.045357 37550.0 74.024582 6341977.0 83.050194 8444.0 84.045372 10612.0 92.374863 8199.0 95.050293 99830.0 107.04937 5738.0 110.575493 5417.0 136.204773 7007.0 194.469208 5809.0 233.154251 8350.0 262.18222 60707.0 288.19693 11309.0 290.215027 8803.0 353.248535 29237.0 355.306854 6214.0 369.245667 8461.0 380.260406 14452.0 382.275452 84644.0 384.292786 50200.0 398.272064 38618.0 400.285858 212348.0 400.343048 10999.0 402.301544 445819.0 418.297791 9706.0 420.313324 31296.0 446.291931 44688.0 461.691406 7459.0 464.30191 10793117.0 465.30835 32169.0 466.932861 8301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120582 PEPMASS=447.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prednisolone acetate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120582 SCANS=18147 101.024483 25892.0 117.691353 2771.0 118.966103 6127.0 121.065933 2574.0 123.045311 13297.0 125.060822 18839.0 137.060715 13185.0 146.961288 144904.0 148.957962 2889.0 151.076965 3131.0 159.045319 3954.0 172.05336 6669.0 174.956268 202911.0 181.035553 2552.0 187.076614 40221.0 218.754944 2761.0 242.943726 88275.0 256.291656 3142.0 267.13974 2699.0 280.110809 47210.0 295.133759 57365.0 299.164856 22191.0 310.931213 17887.0 311.165558 10085.0 313.14444 13049.0 316.322449 3244.0 327.160309 68176.0 327.325714 2927.0 329.17627 40082.0 341.176514 32539.0 359.184998 4750.0 361.1633 3242.0 371.18689 42331.0 383.185669 16320.0 401.197205 211019.0 447.203888 17485.0 559.922668 3733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120583 PEPMASS=403.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prednisolone acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120583 SCANS=18148 53.03915 6194.0 55.018261 7057.0 55.054779 6456.0 61.028759 6471.0 67.054588 15647.0 69.025864 3270.0 69.033867 14352.0 69.070198 13476.0 71.049583 3756.0 79.054573 39119.0 81.070122 38605.0 83.049347 15815.0 84.299667 2936.0 85.064903 11378.0 91.054413 82177.0 93.070007 57320.0 95.049301 12723.0 95.085426 26867.0 97.064903 22392.0 99.04422 6314.0 101.023422 45072.0 101.059624 10825.0 103.039001 5033.0 103.05423 12389.0 105.069969 85645.0 107.049332 17310.0 107.085487 43769.0 109.064819 14316.0 111.043709 3408.0 111.080437 6144.0 115.054222 18566.0 117.069977 34948.0 119.085587 100666.0 121.064796 247667.0 121.101379 4018.0 123.080643 14535.0 125.059921 5606.0 128.061935 20977.0 129.069809 23622.0 130.077927 4401.0 131.085632 43665.0 132.056793 21194.0 133.06514 24365.0 133.101044 21840.0 135.080475 84620.0 137.095963 5525.0 139.075455 17643.0 141.069672 14310.0 142.077591 6987.0 143.085587 41191.0 145.064682 47286.0 145.101074 47501.0 146.07341 5612.0 147.08049 618873.0 149.095551 16622.0 151.075027 11595.0 153.069717 16743.0 155.085861 26988.0 157.064972 6890.0 157.101105 21372.0 158.072678 43884.0 159.080688 51555.0 161.0961 59486.0 162.728195 3555.0 163.075562 23271.0 163.111435 4943.0 165.07016 5364.0 165.090729 27213.0 166.077652 4515.0 167.085526 16882.0 169.101425 13980.0 170.072433 5419.0 171.08049 303445.0 171.11647 6724.0 172.088974 3727.0 173.096146 161885.0 175.111511 6781.0 178.07814 3482.0 179.085327 23545.0 179.1035 3661.0 180.093246 6008.0 181.065231 5388.0 181.084961 3918.0 181.101074 18712.0 182.072479 6965.0 183.081192 13854.0 184.087402 5408.0 185.096176 46770.0 187.112289 11715.0 190.077591 19140.0 191.086166 7140.0 191.105301 4082.0 192.09288 5848.0 193.101212 16587.0 194.072983 4736.0 195.080811 41233.0 195.117355 14470.0 196.088654 30222.0 197.096161 83134.0 198.103287 11531.0 199.11145 38257.0 204.093994 4559.0 205.101028 19677.0 206.109329 5016.0 207.079742 4150.0 207.117615 5055.0 208.088272 50809.0 209.096283 78606.0 209.13147 9878.0 210.103958 45909.0 211.112045 57956.0 212.120087 4655.0 213.090637 6092.0 213.128067 15367.0 215.107193 5765.0 217.101669 4092.0 218.10997 3213.0 219.081375 3370.0 219.116837 6652.0 220.089767 6005.0 221.096069 47411.0 221.132233 10729.0 222.103821 39486.0 223.11171 137374.0 224.119843 28899.0 225.128128 32891.0 226.134567 7015.0 227.142883 4571.0 231.081543 4077.0 231.116364 4373.0 232.088196 6582.0 233.096695 17107.0 234.104752 15827.0 235.112167 28666.0 236.118149 5900.0 237.092087 5364.0 237.127335 106233.0 239.142792 114610.0 245.096191 17532.0 246.104248 5922.0 247.112457 27517.0 247.139328 3052.0 248.119873 14369.0 249.127655 33783.0 249.161392 4134.0 250.13591 6003.0 251.11351 5224.0 251.1427 45850.0 253.121368 3504.0 259.111145 43807.0 260.119476 14911.0 261.12677 23164.0 263.142883 46012.0 264.149994 11202.0 265.126373 6300.0 265.158325 98732.0 266.166901 7491.0 267.174164 6834.0 271.150635 5512.0 273.126587 12651.0 274.134949 31446.0 277.158966 12365.0 279.138489 25319.0 279.17453 95614.0 283.169678 13563.0 285.185028 6525.0 289.158539 170855.0 297.186432 6481.0 307.169098 261327.0 325.179596 120822.0 343.189636 5075.0 349.180511 30966.0 367.18985 41638.0 385.200745 217147.0 403.215698 4667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120584 PEPMASS=385.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prednisolone acetate CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120584 SCANS=18149 53.039131 6344.0 55.01841 24083.0 55.054779 22715.0 57.070511 4808.0 59.04961 3051.0 61.028931 46926.0 65.038986 14982.0 67.054764 63329.0 69.033913 38824.0 69.070229 28960.0 71.049637 26929.0 73.028687 3452.0 73.944832 4333.0 77.039032 4953.0 79.054497 117807.0 81.033913 20044.0 81.070183 114555.0 83.049263 45340.0 85.028969 3961.0 85.064957 24664.0 91.054352 278243.0 92.36837 5130.0 93.070007 160759.0 93.599472 3566.0 95.049294 29118.0 95.085587 61189.0 97.064743 58633.0 99.044258 32378.0 99.080368 8529.0 101.023293 169164.0 101.059753 31998.0 103.03907 25956.0 103.054123 32249.0 105.069923 249368.0 107.048988 50079.0 107.08548 165588.0 109.064873 52856.0 109.10128 14940.0 111.043991 20539.0 111.080276 20896.0 115.039589 5194.0 115.054207 63560.0 117.069801 113963.0 119.049156 6758.0 119.085564 304848.0 121.064796 826540.0 121.101463 28637.0 123.080368 50080.0 125.05954 37257.0 127.075607 4873.0 128.06189 65717.0 129.069763 87808.0 130.077698 23568.0 131.049423 5893.0 131.075027 7501.0 131.085526 145234.0 132.056778 60832.0 133.064987 91009.0 133.101349 61081.0 135.080429 335327.0 135.11763 4314.0 137.059814 23862.0 137.096176 18242.0 139.075516 71326.0 141.069992 31968.0 142.077881 37507.0 143.085541 137482.0 144.05603 13794.0 144.093628 5464.0 145.06488 155254.0 145.101105 172858.0 146.072647 25565.0 147.080475 1836781.0 149.095734 37426.0 151.075775 32177.0 152.062164 6356.0 153.069458 35522.0 153.090744 4727.0 154.077744 16312.0 155.085556 105714.0 156.093002 15770.0 157.064667 23465.0 157.101074 77095.0 158.072662 137158.0 159.08049 208448.0 159.116867 22961.0 160.089676 4772.0 161.096085 177870.0 161.111267 6594.0 162.104095 4776.0 163.075409 57306.0 163.111984 17636.0 165.069977 36245.0 165.090561 55346.0 166.077972 21768.0 167.045532 3781.0 167.085266 50082.0 168.093216 5544.0 169.064941 24444.0 169.100739 50717.0 170.072784 19679.0 171.080429 795561.0 172.08783 21888.0 173.096115 631922.0 175.111542 38389.0 177.091339 21112.0 178.077667 20356.0 179.085663 73488.0 179.104477 7150.0 180.093353 40825.0 181.064713 17218.0 181.084763 10425.0 181.101028 59953.0 182.072327 30604.0 182.108795 8356.0 183.079865 43962.0 183.117126 24114.0 184.088333 21559.0 185.096024 135745.0 186.102982 5033.0 187.074615 19487.0 187.111893 66383.0 189.070084 5901.0 189.090378 18460.0 189.126846 5208.0 190.078156 43293.0 190.097046 6595.0 191.085693 22052.0 191.106339 31020.0 192.093048 29083.0 193.101654 58938.0 194.072708 20766.0 194.108932 26390.0 195.080734 94898.0 195.116226 58485.0 196.088211 68635.0 197.075516 7742.0 197.0961 178179.0 197.130661 7233.0 198.103577 21389.0 199.111847 123073.0 201.127228 8694.0 202.077408 7856.0 203.085739 16897.0 203.104904 10091.0 204.093552 28931.0 205.101913 69248.0 205.122559 7756.0 206.108444 29740.0 207.08049 20519.0 207.099152 7837.0 207.117157 24809.0 208.088272 135746.0 209.0961 196475.0 209.132843 22603.0 210.103836 99583.0 210.190918 5758.0 211.111862 151703.0 211.147827 14304.0 212.120148 8337.0 213.090591 14875.0 213.127472 69665.0 215.084961 7326.0 215.106659 7057.0 216.093002 8395.0 217.100693 21373.0 217.122696 28867.0 218.108521 6029.0 219.079117 14212.0 219.117096 42049.0 220.088593 8854.0 221.095779 110020.0 221.132904 35070.0 222.104065 150251.0 223.111588 429123.0 224.119476 92638.0 225.090759 5300.0 225.127258 97829.0 226.13501 28613.0 227.107803 7281.0 227.14299 30115.0 229.099655 6357.0 230.109879 5483.0 231.080292 8334.0 231.117188 20752.0 232.088364 23985.0 232.124725 4424.0 233.09613 31380.0 233.133301 4691.0 234.103973 52959.0 235.111221 73901.0 236.11969 32805.0 237.092239 16247.0 237.127151 307449.0 238.133865 7685.0 239.142685 247266.0 241.098831 6369.0 241.158295 15769.0 243.116241 14970.0 245.096191 41177.0 245.131393 7502.0 246.103836 29767.0 246.139877 6072.0 247.111679 60126.0 247.143021 10088.0 247.148605 8987.0 248.11972 37799.0 249.127213 90776.0 249.163284 36877.0 250.135086 20127.0 251.10759 18624.0 251.142883 171393.0 253.12326 6525.0 255.13829 24625.0 256.124695 16585.0 259.111938 75227.0 260.119751 34480.0 261.12735 59038.0 261.163147 20472.0 263.142944 109201.0 264.117157 5728.0 264.150879 30869.0 265.122925 20972.0 265.158264 227675.0 266.165955 55944.0 267.143097 6838.0 267.173126 38451.0 271.148224 7040.0 273.126831 37809.0 274.134735 76692.0 275.143097 7442.0 276.152527 6087.0 277.127472 4742.0 277.157867 30015.0 279.138245 49351.0 279.174286 218446.0 281.152649 4716.0 283.168396 28022.0 285.184753 66486.0 289.158386 441884.0 295.169525 15568.0 297.18338 39169.0 307.168945 605779.0 325.179474 346767.0 343.189056 69827.0 349.179138 70747.0 362.203979 4129.0 367.190094 145437.0 385.200562 1414410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120585 PEPMASS=401.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prednisolone acetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 INCHIAUX=LRJOMUJRLNCICJ-JZYPGELDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120585 SCANS=18150 54.758369 2951.0 58.98222 4797.0 59.013439 4658168.0 71.013451 12030.0 73.029282 30337.0 77.759209 3197.0 83.050507 2946.0 92.370407 3181.0 95.050179 4162.0 101.024246 20828.0 104.27713 3216.0 107.050133 4264.0 109.066277 5022.0 118.643753 3345.0 118.997787 3352.0 121.06649 20480.0 123.045197 24549.0 125.060898 34264.0 133.065872 6402.0 137.061218 29999.0 151.076691 11593.0 159.045624 12141.0 159.082352 7098.0 171.045746 3346.0 171.081253 3621.0 172.053238 39157.0 173.061523 12786.0 173.096985 6100.0 185.380417 3169.0 187.076523 35016.0 190.813873 2890.0 264.11908 2949.0 265.122711 4579.0 267.138641 3321.0 280.110382 77350.0 281.154907 4701.0 293.117249 4584.0 294.614288 2946.0 295.132965 51740.0 299.165985 60707.0 311.166321 4643.0 313.436066 3088.0 314.874786 4591.0 327.160645 114093.0 329.175812 33890.0 341.176361 91865.0 345.170593 6587.0 361.166809 6383.0 371.182312 4823.0 401.196228 89486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120586 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5- INCHIAUX=BOJKULTULYSRAS-ACAGNQJTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120586 SCANS=18151 63.147228 2731.0 63.90834 2699.0 67.007927 2192.0 72.385887 2387.0 82.395447 2798.0 92.377342 2964.0 95.352913 2407.0 102.948952 9922.0 104.282013 2883.0 146.938858 13441.0 157.960632 2527.0 190.928787 18877.0 208.188217 5203.0 208.209167 7489.0 219.650772 2193.0 239.181885 4267.0 258.911163 12730.0 287.201782 106187.0 294.53418 2995.0 303.196136 4956.0 319.191193 4250.0 320.164154 2843.0 326.897858 3447.0 331.191711 268760.0 349.20285 15144.0 395.206482 10552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120587 PEPMASS=333.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5- INCHIAUX=BOJKULTULYSRAS-ACAGNQJTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120587 SCANS=18152 53.00256 3369.0 53.038929 6891.0 53.74007 2656.0 55.018242 4549.0 55.054649 24983.0 55.057152 4071.0 57.033649 3192.0 57.070381 6872.0 59.149181 2659.0 65.03875 13984.0 66.734039 2793.0 67.050629 4715.0 67.05455 109494.0 69.033707 10879.0 69.070137 59461.0 70.098534 2940.0 71.049294 3479.0 79.05442 93056.0 81.033638 4313.0 81.064827 5664.0 81.070038 155319.0 83.049393 31875.0 83.085503 14853.0 86.725098 2819.0 91.05423 137914.0 93.033318 3606.0 93.069893 167093.0 95.048897 15938.0 95.08548 143335.0 97.028648 3576.0 97.06472 32032.0 99.0439 2820.0 103.00058 2840.0 103.053917 12395.0 104.270859 3441.0 105.069733 274302.0 107.048714 3428.0 107.085403 142442.0 109.028358 3641.0 109.064758 30285.0 109.101059 92894.0 111.0439 60689.0 111.080276 194747.0 113.023392 3401.0 115.038857 10902.0 115.053871 7252.0 116.061592 3425.0 117.069794 86369.0 119.048943 3474.0 119.085381 248143.0 121.064713 15052.0 121.101044 111076.0 123.043312 4213.0 123.080017 5309.0 123.116341 13989.0 125.060143 4050.0 125.095886 4157.0 128.061707 26838.0 129.054031 5353.0 129.069778 51488.0 130.077393 18354.0 131.085388 153456.0 133.063873 5332.0 133.101044 188274.0 135.043503 4911.0 135.080231 20712.0 135.116623 26222.0 137.059769 6189.0 137.095764 28242.0 141.069687 21442.0 142.077667 36069.0 143.073273 5130.0 143.085388 86663.0 144.093063 15850.0 145.064453 13252.0 145.100998 414796.0 146.108246 5964.0 146.656067 2982.0 147.079926 14186.0 147.116669 280252.0 149.05957 3521.0 149.0952 19179.0 149.132187 14650.0 151.074509 5707.0 151.110809 14531.0 153.069321 6672.0 154.077332 15688.0 155.08519 39478.0 156.093033 15501.0 157.100937 69195.0 157.948318 3123.0 158.108459 14585.0 159.080566 21269.0 159.116623 100978.0 160.124939 3512.0 161.058746 3146.0 161.095306 12907.0 161.132233 41640.0 163.07486 17746.0 163.147186 5813.0 164.119263 3563.0 165.069397 5905.0 167.084915 24890.0 168.093002 12283.0 169.086304 4278.0 169.100967 57329.0 171.07962 13707.0 171.11676 48377.0 172.124039 14872.0 173.059052 4838.0 173.095169 6659.0 173.132126 54629.0 174.139587 3069.0 175.074997 12974.0 175.147888 247331.0 176.155029 12956.0 177.090347 25810.0 177.163116 16670.0 179.085281 4413.0 180.092575 5621.0 181.101349 26215.0 182.107986 6986.0 183.116592 32249.0 185.095673 14103.0 185.13205 19456.0 187.0746 16660.0 187.111099 11891.0 187.147888 194114.0 188.155472 14323.0 189.090652 17235.0 189.163895 3065.0 191.105881 17530.0 191.142288 23935.0 195.11647 22007.0 197.095337 4348.0 197.13176 19104.0 199.111511 11127.0 199.148148 6406.0 201.090714 14549.0 201.163086 13134.0 203.10643 23873.0 205.085281 4930.0 205.123871 3823.0 205.158463 154453.0 206.165512 5081.0 207.100952 15883.0 209.132553 15483.0 211.111404 3801.0 211.147659 20089.0 213.090256 6860.0 213.126678 3505.0 213.162689 12532.0 215.105911 21223.0 217.12207 17700.0 221.116165 19961.0 223.095673 3493.0 227.105682 27411.0 229.121857 18622.0 231.138458 3965.0 233.116821 3373.0 237.12532 3751.0 241.12114 30685.0 251.179474 4875.0 255.137268 39177.0 257.152557 109263.0 259.131073 3561.0 267.173492 3188.0 269.154327 6101.0 269.187439 4863.0 273.149902 5047.0 275.163483 30456.0 285.184479 140656.0 287.19928 3734.0 297.184479 125112.0 303.194611 79397.0 315.194916 139967.0 324.740784 3189.0 333.205139 398506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120588 PEPMASS=385.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5- INCHIAUX=BOJKULTULYSRAS-ACAGNQJTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120588 SCANS=18153 82.392792 2714.0 112.985741 177961.0 130.103317 2701.0 138.82373 2895.0 141.391068 2180.0 154.974548 2475.0 180.973404 28635.0 193.181198 2274.0 209.5065 5086.0 211.880432 2257.0 212.822983 3088.0 243.88031 5208.0 248.960022 20014.0 261.8909 15463.0 266.935059 2239.0 288.882477 5260.0 298.871155 3793.0 316.88031 5781.0 357.87677 2510.0 385.17868 44814.0 502.2854 2472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120589 PEPMASS=381.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3-methoxy-4-propoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic ac id CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C22H24N2O4/c1-3-10-28-18-9-8-13(11-19(18)27-2)20-21-15(12-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-9,11,17,20,23-24H,3,10,12H2,1-2H3,(H,25,26) INCHIAUX=ATSXTPFQAGOKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120589 SCANS=18154 73.94799 3494.0 74.023911 37437.0 91.054573 3287.0 94.041481 6471.0 97.092827 3155.0 109.5364 3441.0 117.070396 5094.0 118.065117 20974.0 121.064888 27528.0 122.036163 54102.0 130.065155 46234.0 131.072784 12869.0 132.079819 3173.0 133.152344 3029.0 137.059753 1035217.0 141.675903 3511.0 142.065308 12806.0 143.072937 14477.0 144.08075 88832.0 146.060013 31838.0 149.059845 32602.0 152.070541 26314.0 154.065201 71656.0 157.088364 24499.0 157.95755 3610.0 159.091797 7186.0 167.073364 6792.0 169.076172 21368.0 171.091553 93921.0 171.108047 4069.0 172.112137 116973.0 172.129349 5038.0 179.106583 792576.0 180.080704 116980.0 181.088089 3172.0 188.070541 6348.0 189.070129 5766.0 191.072998 71634.0 192.080795 56896.0 193.088486 45851.0 194.096664 23381.0 194.117554 26319.0 195.10347 3295.0 204.080643 160046.0 204.101944 5188.0 205.088425 148866.0 206.096344 461231.0 207.083878 3276.0 208.07608 26050.0 208.112198 26611.0 208.132141 7305.0 215.081558 34171.0 216.081467 15814.0 217.088593 247411.0 218.096313 18767.0 219.06752 31530.0 220.075439 121444.0 221.08342 62053.0 222.09137 89877.0 223.098343 36878.0 232.075409 75283.0 233.083389 493784.0 234.091171 735642.0 235.098969 24133.0 236.070847 142224.0 236.10701 232817.0 237.078171 61384.0 247.099182 17140.0 248.106766 682872.0 249.077789 29757.0 250.086044 116780.0 251.093872 309095.0 252.101166 224081.0 262.08609 14937.0 263.093536 6101.0 264.069489 7563.0 264.101624 232392.0 265.109894 5839.0 266.11731 783446.0 276.103851 7410.0 276.137299 74639.0 294.109558 2987.0 294.148499 428366.0 306.148041 50057.0 307.156219 208646.0 308.164062 702530.0 320.16568 14567.0 337.190979 32729.0 346.145416 6861.0 364.154694 13929.0 381.180573 458551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120590 PEPMASS=379.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3-methoxy-4-propoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic ac id CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C22H24N2O4/c1-3-10-28-18-9-8-13(11-19(18)27-2)20-21-15(12-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-9,11,17,20,23-24H,3,10,12H2,1-2H3,(H,25,26) INCHIAUX=ATSXTPFQAGOKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120590 SCANS=18155 59.013611 3076.0 61.919048 2452.0 62.507061 2175.0 66.742767 2799.0 72.008911 157150.0 92.050652 150815.0 92.057198 5351.0 96.840271 2519.0 108.021767 37538.0 109.029572 40361.0 114.0578 2614.0 116.050751 253531.0 118.966049 10509.0 121.029243 10752.0 123.045403 80319.0 129.37738 2686.0 136.052155 3276.0 141.046219 3615.0 142.066666 4850.0 146.961395 85121.0 148.040237 9644.0 156.069824 10136.0 167.061768 92688.0 168.043198 3401.0 168.069138 29543.0 169.077286 37555.0 174.956299 76606.0 179.340851 2592.0 184.38765 2682.0 192.952896 3105.0 204.08165 3354.0 205.861649 2995.0 208.92305 4651.0 231.070038 5422.0 232.077621 22923.0 235.064377 4790.0 242.943008 21780.0 247.064011 12781.0 248.072067 76736.0 249.10202 2964.0 249.672455 2494.0 250.082764 29401.0 250.113174 32325.0 260.072021 92892.0 261.080322 12922.0 262.087311 16566.0 263.096405 11815.0 274.076416 9549.0 274.974426 2546.0 275.091156 5113.0 276.10376 19476.0 277.098755 52886.0 289.099457 18333.0 291.116425 4775.0 292.123566 3932.0 303.248077 3906.0 306.151001 9355.0 307.143982 11701.0 318.150665 10006.0 333.161407 50127.0 335.17688 232937.0 379.167206 123757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120591 PEPMASS=425.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3-methoxy-4-propoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic ac id CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC INCHI=InChI=1S/C22H24N2O4/c1-3-10-28-18-9-8-13(11-19(18)27-2)20-21-15(12-17(24-20)22(25)26)14-6-4-5-7-16(14)23-21/h4-9,11,17,20,23-24H,3,10,12H2,1-2H3,(H,25,26) INCHIAUX=ATSXTPFQAGOKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120591 SCANS=18156 50.464539 2161.0 59.657711 2165.0 71.344856 2181.0 72.008553 3511.0 82.392441 3207.0 82.942009 2295.0 92.05027 5030.0 116.050728 5516.0 116.156898 2132.0 123.045097 3486.0 149.091827 2150.0 167.062424 3290.0 211.985992 3531.0 260.071472 4438.0 305.99173 2581.0 335.176636 10564.0 379.164825 17593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120592 PEPMASS=304.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1cccnc1 INCHI=InChI=1S/C12H13N7O3/c20-9(17-15-7-8-2-1-4-13-6-8)3-5-14-10-11(21)16-12(22)19-18-10/h1-2,4,6-7H,3,5H2,(H,14,18)(H,17,20)(H2,16,19,21,22)/b15-7+ INCHIAUX=PCNVPYXJHIVHBW-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120592 SCANS=18157 55.018372 28683.0 55.029579 20951.0 66.74012 2884.0 70.040428 19631.0 72.044449 3408.0 72.056091 3837.0 72.189102 2359.0 72.937523 25730.0 73.949303 3833.0 78.03421 55299.0 79.042038 5647.0 80.049789 4957.0 92.049019 3052.0 93.044922 3397.0 93.057518 5286.0 95.060303 19079.0 95.835411 2526.0 96.044418 12420.0 98.03479 4543.0 105.044746 507846.0 106.052521 37013.0 107.060432 3215.0 111.031303 31039.0 113.046059 4979.0 122.071281 1536359.0 128.075043 3129.0 129.040665 77937.0 130.024704 27776.0 136.208618 3558.0 141.040695 1425211.0 147.277817 3209.0 148.050461 16689.0 157.966339 3282.0 158.071198 3368.0 164.082138 13744.0 176.081833 176487.0 179.879868 12274.0 180.888336 31709.0 183.051178 206602.0 190.872681 11022.0 197.89064 51840.0 208.882919 114732.0 215.901566 17843.0 226.893417 122830.0 226.912735 3984.0 231.898804 3286.0 252.873077 3983.0 280.814087 3407.0 280.867676 118612.0 280.902618 6095.0 294.801086 3077.0 298.878143 6462.0 303.885406 4210.0 304.114807 653428.0 345.700897 3108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120593 PEPMASS=302.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1cccnc1 INCHI=InChI=1S/C12H13N7O3/c20-9(17-15-7-8-2-1-4-13-6-8)3-5-14-10-11(21)16-12(22)19-18-10/h1-2,4,6-7H,3,5H2,(H,14,18)(H,17,20)(H2,16,19,21,22)/b15-7+ INCHIAUX=PCNVPYXJHIVHBW-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120593 SCANS=18158 53.777222 2553.0 53.952049 2837.0 55.178051 3173.0 66.034447 5230.0 70.029533 10715.0 78.426208 2690.0 83.965714 2912.0 84.020126 2101795.0 92.050453 44771.0 92.390793 2572.0 93.045517 4456.0 94.029648 2883.0 104.29879 3796.0 106.769958 2959.0 109.999313 18285.0 111.019958 12376.0 118.040916 4994.0 120.05661 175851.0 120.066422 5687.0 122.970306 2932.0 126.017937 20842.0 126.925568 2801.0 127.026047 2553188.0 138.030807 48634.0 139.025986 81009.0 146.060287 4219.0 154.429703 2711.0 174.066925 83653.0 181.036484 213850.0 198.063232 43480.0 226.268936 2941.0 259.093964 3373.0 281.850006 3930.0 302.100494 697050.0 316.56665 3254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120594 PEPMASS=326.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1cccnc1 INCHI=InChI=1S/C12H13N7O3/c20-9(17-15-7-8-2-1-4-13-6-8)3-5-14-10-11(21)16-12(22)19-18-10/h1-2,4,6-7H,3,5H2,(H,14,18)(H,17,20)(H2,16,19,21,22)/b15-7+ INCHIAUX=PCNVPYXJHIVHBW-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120594 SCANS=18159 51.951691 2059.0 52.330589 1998.0 71.650253 2690.0 112.884003 2193.0 326.097046 121820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120595 PEPMASS=605.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(3-pyridyl)-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1cccnc1 INCHI=InChI=1S/C12H13N7O3/c20-9(17-15-7-8-2-1-4-13-6-8)3-5-14-10-11(21)16-12(22)19-18-10/h1-2,4,6-7H,3,5H2,(H,14,18)(H,17,20)(H2,16,19,21,22)/b15-7+ INCHIAUX=PCNVPYXJHIVHBW-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120595 SCANS=18160 59.230808 2689.0 62.91188 2901.0 69.432533 3179.0 75.178551 2480.0 84.020073 58801.0 104.297096 3529.0 127.025963 48094.0 136.228378 3831.0 175.978775 2708.0 181.036026 2771.0 209.172165 4933.0 209.248306 2943.0 302.100555 64151.0 384.938873 3393.0 401.019043 2899.0 452.00296 2756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120596 PEPMASS=276.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,6-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-9(15)6-14-11(16)10-7(12)4-3-5-8(10)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=JSKAWULWNFPKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120596 SCANS=18161 58.5975 2718.0 58.961102 23290.0 60.534851 3160.0 62.963551 11991.0 66.740318 3361.0 68.901413 2828.0 72.937714 10941.0 73.95118 3313.0 78.870613 2736.0 82.39679 4120.0 84.984268 212165.0 86.963417 12433.0 93.355873 3148.0 98.999771 4496.0 99.986877 12222.0 108.027451 2765.0 108.983971 29469.0 109.991768 4679.0 110.036636 3670.0 112.979202 36965.0 117.997124 4063.0 120.960617 73279.0 126.994614 13168.0 128.002136 22660.0 144.960892 21665.0 148.955612 4092.0 155.000565 12249.0 157.964188 3668.0 162.971664 23712.0 172.365112 3252.0 172.955551 7366257.0 180.888092 11363.0 185.987137 69322.0 197.890656 15021.0 201.982086 410631.0 208.883698 16660.0 211.983749 5517.0 215.90123 5458.0 219.9935 27191.0 220.632599 3266.0 226.893417 23998.0 229.976913 511154.0 230.016983 14614.0 252.872803 30256.0 252.900024 3880.0 258.008423 58799.0 275.890076 5976.0 276.018677 59990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120597 PEPMASS=298.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2,6-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1c(Cl)cccc1Cl INCHI=InChI=1S/C11H11Cl2NO3/c1-2-17-9(15)6-14-11(16)10-7(12)4-3-5-8(10)13/h3-5H,2,6H2,1H3,(H,14,16) INCHIAUX=JSKAWULWNFPKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120597 SCANS=18162 60.882401 2557.0 64.612617 2044.0 66.050888 2398.0 76.985191 2146.0 84.959953 8757.0 120.961403 2290.0 146.706253 2136.0 198.057358 2567.0 206.446091 2235.0 298.000824 701752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120598 PEPMASS=323.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)carbonylamino]-1,3-thiazol-4-yl}acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(CC(=O)O)cs2)cc1OC INCHI=InChI=1S/C14H14N2O5S/c1-20-10-4-3-8(5-11(10)21-2)13(19)16-14-15-9(7-22-14)6-12(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)(H,15,16,19) INCHIAUX=IMLACUXSWYHVFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120598 SCANS=18163 50.015789 18755.0 51.02372 14797.0 53.03912 18087.0 55.018471 17228.0 55.05479 6483.0 55.137859 4367.0 57.034229 4978.0 65.039093 113023.0 66.046883 225729.0 67.018463 7910.0 67.054749 28905.0 68.026108 23015.0 68.997551 116366.0 69.033951 75324.0 75.044594 22429.0 77.039017 84435.0 78.046852 9149.0 79.017883 45887.0 79.054611 963680.0 80.025803 6240.0 81.033836 66431.0 81.070236 207145.0 82.005142 4814.0 82.041603 72498.0 83.049408 33999.0 85.02845 29624.0 85.065163 5715.0 91.054482 62794.0 92.025818 58550.0 93.033783 17421.0 94.041542 524427.0 95.012779 28605.0 95.049332 156371.0 97.028381 28303.0 98.036423 154386.0 99.044144 4688.0 105.033592 103305.0 105.044762 44130.0 107.012787 28289.0 107.049149 102935.0 108.056976 7291.0 109.02858 269550.0 109.064934 579625.0 110.036461 17317.0 111.007843 154475.0 111.043877 16230.0 113.02401 4032.0 113.059807 22116.0 118.657333 5052.0 121.028557 93227.0 122.036324 757029.0 125.059624 5292.0 126.031258 404075.0 135.044373 28127.0 137.023315 41642.0 137.059433 54352.0 138.996094 24141.0 140.046921 7247.0 141.054535 122377.0 150.031342 6000.0 153.054428 16633.0 154.025742 72659.0 155.070389 750751.0 157.00705 8012.0 164.500992 5576.0 165.054718 19018924.0 178.086349 5238.0 185.001465 35918.0 238.140594 7247.0 277.063995 232863.0 305.059937 62420.0 317.068909 3940.0 318.089874 8559.0 323.069366 2829311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120599 PEPMASS=321.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)carbonylamino]-1,3-thiazol-4-yl}acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(CC(=O)O)cs2)cc1OC INCHI=InChI=1S/C14H14N2O5S/c1-20-10-4-3-8(5-11(10)21-2)13(19)16-14-15-9(7-22-14)6-12(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)(H,15,16,19) INCHIAUX=IMLACUXSWYHVFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120599 SCANS=18164 52.980728 2143.0 57.975208 180172.0 60.312752 2440.0 60.331829 2403.0 60.974789 3157.0 65.014023 9772.0 69.229233 2429.0 70.995773 2736.0 72.258698 2508.0 74.480827 2335.0 85.292381 2384.0 95.013847 3223.0 97.994072 3121.0 104.316704 2891.0 108.021469 13092.0 111.001877 5554.0 112.010063 61765.0 113.017403 3062.0 118.259941 2423.0 123.008614 4062.0 123.045036 4869.0 134.936783 2934.0 136.016312 5901.0 146.024567 4014.0 146.961014 11929.0 161.035629 38678.0 166.980347 14618.0 167.940979 2255.0 173.034973 2792.0 174.956039 10781.0 175.015045 113221.0 176.023163 3894.0 180.99617 2330.0 182.004456 57156.0 189.030563 78068.0 190.038467 348480.0 191.046082 15956.0 197.027893 58992.0 205.061874 456084.0 213.031219 5746.0 216.991089 2723.0 220.007462 4116.0 227.685623 2937.0 229.061722 6084.0 247.017761 17901.0 250.053009 3630.0 261.032867 4872.0 262.042084 21951.0 277.065216 772812.0 320.975677 2729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120600 PEPMASS=345.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)carbonylamino]-1,3-thiazol-4-yl}acetic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2nc(CC(=O)O)cs2)cc1OC INCHI=InChI=1S/C14H14N2O5S/c1-20-10-4-3-8(5-11(10)21-2)13(19)16-14-15-9(7-22-14)6-12(17)18/h3-5,7H,6H2,1-2H3,(H,17,18)(H,15,16,19) INCHIAUX=IMLACUXSWYHVFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120600 SCANS=18165 50.1106 2340.0 55.163761 2638.0 55.288342 2115.0 72.764557 2289.0 141.927567 2444.0 157.984039 3019.0 162.701874 2268.0 165.054688 12394.0 174.871811 2543.0 301.061859 144756.0 345.051697 1813562.0 366.257751 2775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120601 PEPMASS=337.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120601 SCANS=18166 59.873299 2210.0 64.579224 2134.0 73.439911 2492.0 82.39669 2603.0 83.013443 2685.0 87.008507 3578.0 104.283928 2813.0 107.049721 2903.0 109.029617 301108.0 118.647652 2339.0 122.03727 3140.0 123.045517 5025.0 136.208435 2607.0 159.118347 12673.0 172.885925 3968.0 179.633377 2368.0 200.880798 3526.0 202.040253 2727.0 203.107864 52929.0 262.891357 5335.0 266.943848 2377.0 268.866516 2801.0 291.088257 23070.0 331.919769 2593.0 337.094482 3560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120602 PEPMASS=337.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120602 SCANS=18167 59.916962 2139.0 60.950069 2365.0 73.767906 2493.0 83.013947 2785.0 109.029457 400560.0 119.086273 3892.0 122.036758 2871.0 123.0448 4791.0 135.044815 2396.0 156.217331 2624.0 158.004333 3014.0 159.11821 11828.0 174.587006 2128.0 175.112991 4439.0 181.736435 2268.0 194.912979 2283.0 203.107834 60180.0 226.099197 2326.0 253.55545 2277.0 262.891235 2907.0 291.089233 29264.0 299.066833 2793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120603 PEPMASS=291.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120603 SCANS=18168 54.950878 2565.0 55.018398 5832.0 65.039139 6597.0 69.034073 4433.0 71.013351 3044.0 79.055099 15688.0 80.026711 4779.0 81.034363 13132.0 83.013786 44473.0 83.05024 24656.0 86.052994 2563.0 87.008614 75053.0 93.034264 5743.0 95.050323 22436.0 97.029427 30067.0 105.071098 14368.0 107.050346 30091.0 108.021721 70110.0 108.950691 3220.0 109.029549 2902345.0 111.045189 38882.0 119.086609 48630.0 120.058617 3183.0 121.065948 5436.0 122.037354 66348.0 123.045273 86792.0 125.061089 5666.0 129.069885 3352.0 133.066254 3793.0 133.103897 2797.0 135.044952 25518.0 135.082031 13198.0 137.024719 5398.0 137.060455 5017.0 143.086197 12694.0 145.029266 5488.0 145.066833 3613.0 147.081711 16152.0 148.053055 4879.0 157.001114 3068.0 157.102875 16795.0 159.045212 3393.0 159.081238 11074.0 159.117996 102942.0 161.060272 2992.0 161.097305 4862.0 162.032562 5591.0 170.074112 4163.0 173.061279 15705.0 173.098053 5538.0 175.112885 74695.0 185.097198 21212.0 187.076385 23856.0 188.083847 20550.0 201.093735 3650.0 203.107971 234855.0 208.362885 13273.0 219.104218 3525.0 229.085831 2747.0 244.879486 6383.0 247.098129 4397.0 262.891174 17586.0 291.087524 54456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120604 PEPMASS=327.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120604 SCANS=18169 50.289711 2136.0 71.735573 2517.0 92.399834 2471.0 129.22966 2675.0 133.518555 2422.0 136.242737 3616.0 327.064789 30871.0 337.924988 2413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120605 PEPMASS=315.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120605 SCANS=18170 56.310459 2190.0 57.100578 2831.0 63.939892 2663.0 73.950958 2468.0 166.294006 2685.0 177.742889 2287.0 203.937805 2785.0 213.71756 2475.0 247.499893 2394.0 273.924957 3541.0 315.083191 930718.0 333.093842 36794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120606 PEPMASS=315.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120606 SCANS=18171 73.630562 2189.0 73.963562 2127.0 87.083252 2496.0 145.96434 2301.0 156.99794 2164.0 158.715973 2133.0 167.270752 2122.0 173.330826 2263.0 315.083313 612739.0 333.093719 25877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120607 PEPMASS=291.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120607 SCANS=18172 51.587341 2496.0 55.018349 6377.0 56.17123 2492.0 65.039001 3687.0 66.4562 2331.0 69.034073 3820.0 71.01368 3405.0 79.055069 5136.0 80.026314 3886.0 81.034416 11093.0 82.418602 3382.0 83.013611 41803.0 83.050018 21644.0 87.008583 58597.0 87.841827 2590.0 93.034462 4874.0 95.013733 2811.0 95.050087 15725.0 97.029449 18960.0 105.070923 12324.0 107.05011 26510.0 108.021606 55557.0 108.950439 3758.0 109.029457 2392524.0 111.045097 31583.0 118.682693 3043.0 119.086731 38024.0 122.037216 50778.0 123.045128 80197.0 130.032715 2485.0 133.066086 3605.0 133.102173 3711.0 135.044815 22103.0 135.081757 10289.0 137.024673 10216.0 137.06102 5543.0 143.087006 9970.0 144.057449 3687.0 145.029999 4382.0 145.066559 2722.0 147.081558 13985.0 157.1026 12314.0 159.045715 4721.0 159.081741 12393.0 159.118057 83684.0 160.053909 3293.0 160.126099 2669.0 161.097473 10832.0 170.073059 4440.0 173.061111 12654.0 173.097382 4110.0 175.112854 64576.0 183.082062 3280.0 185.096985 20457.0 187.076935 17207.0 188.083984 21741.0 201.091309 3961.0 202.06395 4578.0 203.107742 183334.0 219.102448 4039.0 224.095306 2938.0 244.8806 2948.0 247.099197 3653.0 262.890472 4303.0 291.087036 53051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120608 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120608 SCANS=18173 53.039051 5266.0 55.01828 11902.0 55.05471 4196.0 56.965179 12989.0 59.049438 3732.0 65.038933 5865.0 67.054512 32269.0 68.997299 4470.0 69.033783 17845.0 69.070068 3837.0 71.013229 10515.0 79.054321 21913.0 81.033813 4161.0 81.070007 17879.0 83.012909 3819.0 83.049271 5677.0 84.959778 53837.0 85.028587 4881.0 91.054268 52780.0 93.069908 28064.0 95.048866 29153.0 97.064461 5837.0 99.00766 5517.0 102.969772 5690.0 103.054024 11368.0 105.069763 89202.0 107.048943 13883.0 107.085182 20114.0 109.027946 2684.0 109.064613 41944.0 111.043701 24475.0 113.059311 10947.0 115.054024 19046.0 116.062263 3756.0 117.069931 35087.0 118.65432 2640.0 119.08548 52126.0 119.571426 2499.0 121.064552 46182.0 121.100899 12426.0 123.043533 18114.0 123.080421 6064.0 125.059418 10242.0 128.061935 21050.0 129.054474 3254.0 129.069702 38007.0 130.077652 14343.0 131.048981 3755.0 131.085236 47894.0 133.064255 20752.0 133.101028 28097.0 135.043304 10539.0 135.080231 15957.0 136.215637 3654.0 137.059433 42164.0 139.038956 4808.0 141.070389 17420.0 142.07753 73384.0 143.085266 26167.0 143.818268 2395.0 144.057083 3251.0 145.064728 31777.0 145.101013 59377.0 146.072479 14643.0 147.080002 46051.0 147.116455 13500.0 148.088562 3640.0 149.059662 3531.0 149.09613 40823.0 151.038483 11450.0 152.061935 3516.0 153.069153 4742.0 154.077057 5658.0 155.070007 14976.0 155.085236 26307.0 157.064087 5115.0 157.100937 67740.0 158.072174 17708.0 158.928085 20419.0 159.0439 4479.0 159.079956 49088.0 159.116699 9710.0 159.689331 2618.0 160.08783 5695.0 161.059799 13940.0 161.095795 80836.0 163.039124 2516.0 163.075348 4050.0 163.111298 3982.0 165.055969 2552.0 165.070099 3551.0 169.063828 3538.0 170.072525 5575.0 171.080475 9835.0 172.088013 2685.0 173.05983 5085.0 173.095734 62150.0 175.074829 11457.0 175.111923 30392.0 176.937881 14788.0 177.091187 13372.0 183.080429 30704.0 185.095764 56016.0 187.074844 27832.0 187.111832 5512.0 189.055634 3943.0 189.09111 3912.0 191.106918 3511.0 193.084915 5346.0 201.090683 60331.0 203.105927 52033.0 204.932465 3462.0 205.085648 23733.0 211.075317 13257.0 212.81813 3083.0 213.09082 13104.0 215.070175 3447.0 219.101089 36842.0 229.08609 47703.0 231.100815 16933.0 232.927994 18593.0 233.080627 12708.0 247.096344 72628.0 249.016739 5387.0 250.939026 10653.0 257.079834 14194.0 258.02417 4173.0 263.20166 2266.0 265.106903 17153.0 275.090942 30500.0 293.101593 287491.0 293.133759 16844.0 293.167053 7333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120609 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UNII-9K011NUF0R CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1 INCHIAUX=PIMZUZSSNYHVCU-YKWPQBAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120609 SCANS=18174 53.039242 2673.0 55.018349 9703.0 55.05468 2344.0 59.049469 2327.0 65.039009 5137.0 67.054604 15989.0 69.033859 14206.0 71.013023 5505.0 74.808853 2332.0 79.054443 9340.0 81.07019 12632.0 83.049438 3959.0 84.959846 4350.0 88.122726 2263.0 91.054527 26276.0 93.070038 14113.0 95.049004 20031.0 97.064987 3198.0 103.053749 3444.0 103.305061 2141.0 105.069946 47040.0 105.80658 2460.0 107.049393 3787.0 107.085358 12234.0 109.064697 20635.0 111.044098 18448.0 113.059563 3220.0 115.054459 9699.0 117.070099 21581.0 119.085732 23727.0 121.06456 21147.0 121.101303 3825.0 123.043877 9478.0 123.080742 2453.0 128.062347 12750.0 129.069794 26526.0 130.077499 9198.0 131.085403 28616.0 133.064835 14426.0 133.101181 17250.0 135.043777 5371.0 135.080673 9569.0 137.059555 27224.0 139.039795 3141.0 141.070023 13626.0 142.077667 47937.0 143.085846 15931.0 143.14299 2638.0 145.064911 14456.0 145.100998 35073.0 145.788177 2332.0 146.072556 9168.0 147.080643 21581.0 147.11644 3154.0 149.096191 23378.0 151.038406 4296.0 152.062836 2322.0 153.06958 4158.0 155.070786 4911.0 155.085754 15542.0 157.101059 40826.0 158.071823 5153.0 159.080673 28145.0 159.117218 3114.0 161.059967 5650.0 161.096039 35468.0 163.075195 4226.0 163.111679 2676.0 170.072052 3616.0 171.080521 5819.0 172.088776 3195.0 173.059998 3447.0 173.095871 44988.0 175.074905 5316.0 175.111725 16146.0 183.080658 13517.0 185.095917 26011.0 187.075256 16314.0 187.111862 3411.0 189.091202 3055.0 191.106689 4562.0 201.090881 34614.0 203.106415 28341.0 205.086243 11459.0 211.07515 2845.0 213.090607 4311.0 219.101532 22083.0 229.085419 29298.0 231.101578 11874.0 233.080704 4015.0 247.0961 33611.0 257.081848 10036.0 265.107513 12593.0 275.091125 22046.0 293.101898 153493.0 293.135284 16333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120610 PEPMASS=480.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-{[(1,3,6-trimethyl-2-oxo(3-hydrobenzimidazol-5-yl))s ulfonyl]amino}benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C INCHI=InChI=1S/C21H25N3O8S/c1-11-8-13-14(24(3)21(26)23(13)2)10-16(11)33(27,28)22-17-12(20(25)32-7)9-15(29-4)18(30-5)19(17)31-6/h8-10,22H,1-7H3 INCHIAUX=CVGAINFJTLYTKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120610 SCANS=18175 65.038963 5464.0 67.042152 3610.0 67.054466 3444.0 67.282249 2752.0 71.253143 3368.0 80.049858 3921.0 80.704529 2947.0 82.065453 3811.0 84.561737 3031.0 84.72567 3158.0 92.049423 5708.0 93.033524 4580.0 95.036293 7728.0 95.049088 5836.0 104.293953 4801.0 106.028618 4911.0 108.044083 4404.0 110.059914 62335.0 111.043877 14684.0 118.6614 4571.0 120.044533 8066.0 122.059776 5294.0 123.031548 5828.0 124.075867 5163.0 130.288559 3543.0 134.024567 4073.0 136.039276 19064.0 138.054825 125740.0 139.038452 5743.0 139.062607 6888.0 148.03923 44771.0 150.054199 4309.0 151.026199 44454.0 152.034225 15391.0 152.070419 6685.0 153.041397 4739.0 154.049881 4290.0 161.055435 5646.0 161.07077 236978.0 164.033875 39820.0 166.013885 19886.0 166.049698 429983.0 167.033676 180729.0 169.036774 14408.0 171.521133 3749.0 175.08609 37345.0 176.033997 106762.0 176.094452 17897.0 178.050247 13110.0 179.020935 63144.0 180.028687 6017.0 180.065155 8002.0 181.05011 23255.0 183.052597 7857.0 184.060181 150786.0 191.08107 82565.0 194.044601 1216721.0 196.060394 95258.0 197.032272 7279.0 197.067169 4460.0 198.075638 15778.0 208.060333 44061.0 208.084076 37573.0 209.067841 6437.0 210.076218 19694.0 211.047318 79172.0 212.055084 725590.0 226.070663 1676966.0 227.079941 5431.0 241.094055 2629616.0 282.045197 3968.0 336.094604 6185.0 339.079834 4470.0 369.13147 5069.0 384.153656 33130.0 480.142456 39124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120611 PEPMASS=502.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-{[(1,3,6-trimethyl-2-oxo(3-hydrobenzimidazol-5-yl))s ulfonyl]amino}benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C INCHI=InChI=1S/C21H25N3O8S/c1-11-8-13-14(24(3)21(26)23(13)2)10-16(11)33(27,28)22-17-12(20(25)32-7)9-15(29-4)18(30-5)19(17)31-6/h8-10,22H,1-7H3 INCHIAUX=CVGAINFJTLYTKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120611 SCANS=18176 56.65361 2725.0 69.684174 2730.0 92.388138 3596.0 104.297501 3661.0 131.02594 3408.0 157.986069 4055.0 193.036346 3116.0 208.060806 6149.0 216.02626 39194.0 248.05249 595128.0 257.133484 3247.0 263.075989 1952837.0 304.10379 5288.0 438.166138 22671.0 502.124542 851893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120612 PEPMASS=478.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-{[(1,3,6-trimethyl-2-oxo(3-hydrobenzimidazol-5-yl))s ulfonyl]amino}benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C INCHI=InChI=1S/C21H25N3O8S/c1-11-8-13-14(24(3)21(26)23(13)2)10-16(11)33(27,28)22-17-12(20(25)32-7)9-15(29-4)18(30-5)19(17)31-6/h8-10,22H,1-7H3 INCHIAUX=CVGAINFJTLYTKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120612 SCANS=18177 53.09663 2708.0 57.583118 3594.0 61.970219 33765.0 63.962021 46497.0 65.997818 16727.0 78.918503 3654.0 79.976212 4157.0 79.980911 77055.0 80.965103 3447.0 96.008041 3368.0 106.486427 3033.0 110.024017 12641.0 118.680542 3097.0 122.024109 3430.0 122.996063 179497.0 124.003288 3078.0 128.035538 21364.0 137.011353 13912.0 138.019409 4970.0 149.011551 3365.0 149.107773 3587.0 150.019547 22105.0 150.056839 4211.0 150.991058 21822.0 151.003052 4758.0 152.576965 3278.0 160.063904 216278.0 162.042374 3304.0 166.014664 29471.0 178.019745 3612.0 180.02919 4991.0 191.082504 5194.0 192.053833 186367.0 192.291489 2737.0 193.005829 3567.0 194.009415 6575.0 195.017258 7132.0 206.014099 3080.0 208.025238 19563.0 208.376801 17091.0 209.23262 3010.0 210.040192 10951.0 219.077499 35249.0 221.039215 39604.0 224.081131 3052.0 236.082535 4830.0 239.049377 573902.0 254.093185 11354.0 280.070129 3381.0 281.079498 4462.0 282.087891 16483.0 292.072998 16469.0 293.08194 3393.0 294.054413 6403.0 297.075531 3270.0 303.252625 3669.0 309.075653 18849.0 310.083405 63762.0 324.098816 36669.0 329.650116 3096.0 336.061768 5678.0 337.07074 41072.0 338.078674 25090.0 351.085632 11412.0 352.094849 16510.0 368.087128 7073.0 369.095428 12360.0 384.119263 19566.0 399.142731 18929.0 405.064636 17145.0 417.677551 3323.0 433.058655 19693.0 446.103027 36613.0 448.080597 53367.0 463.105957 276885.0 478.129242 1350989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120613 PEPMASS=325.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-3-phenyl-2-[2-(phenylcarbonylamino)acetylamino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=CCLJGZGVIQBNDH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120613 SCANS=18178 71.024773 16528.0 72.008873 61880.0 73.040573 4512.0 92.374786 3952.0 93.034058 5283.0 97.324738 2702.0 99.019958 132092.0 116.050507 126827.0 116.058456 2620.0 118.066383 20432.0 118.649918 3147.0 119.050194 15291.0 120.045433 109595.0 121.029549 48809.0 129.124939 2705.0 132.04567 20450.0 134.061157 48013.0 136.200485 3566.0 142.065842 3568.0 146.198151 2859.0 147.04512 284828.0 148.271027 3098.0 149.003479 2682.0 158.048813 6056.0 159.056198 105631.0 160.040329 387225.0 160.07428 7625.0 160.07695 6594.0 162.056015 21661.0 164.071609 505608.0 175.08847 3916.0 177.066879 1107745.0 189.066864 11349.0 203.083572 4000.0 209.096451 4148.0 238.540359 2992.0 257.050079 13299.0 258.446014 3066.0 264.101074 3900.0 266.379395 3191.0 281.129333 172614.0 307.108276 3962.0 325.119293 1694078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120614 PEPMASS=327.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-3-phenyl-2-[2-(phenylcarbonylamino)acetylamino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=CCLJGZGVIQBNDH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120614 SCANS=18179 50.015572 5255.0 51.023529 11948.0 53.03904 45447.0 55.01841 3743.0 67.230133 2727.0 73.276031 3218.0 75.539581 2786.0 77.03891 17878.0 79.054497 14486.0 81.033493 19375.0 91.054153 7181.0 93.069702 25745.0 95.049133 50210.0 98.984123 69492.0 103.054131 126753.0 105.033386 3300233.0 107.049141 33699.0 118.064453 3601.0 120.080673 2529998.0 130.064789 3559.0 131.049103 52772.0 132.08046 27942.0 134.059799 215146.0 149.059738 23630.0 152.070572 6683.0 153.815796 3300.0 162.054718 604087.0 166.086075 1429108.0 174.991821 11415.0 177.101364 31899.0 183.244202 3198.0 244.251617 3156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120615 PEPMASS=349.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-3-phenyl-2-[2-(phenylcarbonylamino)acetylamino]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=CCLJGZGVIQBNDH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120615 SCANS=18180 65.882423 2914.0 69.897774 2469.0 92.368019 3693.0 104.270828 3349.0 105.033188 5906.0 118.641724 3477.0 120.08078 17431.0 142.062546 32646.0 183.052307 4602.0 184.036575 17227.0 188.067932 317053.0 202.047226 940494.0 243.074371 5874.0 252.677704 2733.0 280.837952 3016.0 331.102142 5833.0 347.434723 4311.0 349.115265 4252902.0 350.80777 4458.0 369.354736 2990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120616 PEPMASS=651.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-3-phenyl-2-[2-(phenylcarbonylamino)acetylamino]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C18H18N2O4/c21-16(12-19-17(22)14-9-5-2-6-10-14)20-15(18(23)24)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=CCLJGZGVIQBNDH-HNNXBMFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120616 SCANS=18181 56.5415 2908.0 66.73909 3362.0 71.024567 5849.0 72.008873 21765.0 73.947807 3719.0 79.161438 2780.0 82.396187 3821.0 84.824867 2983.0 88.13607 3298.0 92.373352 4052.0 99.019958 58863.0 111.774422 3432.0 116.050591 47976.0 120.045197 43802.0 121.029572 16416.0 134.061295 26133.0 147.045166 102891.0 155.197952 3289.0 159.056335 57793.0 160.040512 152588.0 160.055634 5587.0 161.080658 3106.0 162.055054 5140.0 164.071655 145603.0 177.066956 377410.0 189.066925 3453.0 198.689911 3471.0 204.946152 3142.0 208.334045 5614.0 266.954132 3268.0 281.130371 19982.0 325.119324 1377680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120617 PEPMASS=398.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-ethoxy-4-hydroxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihy drochromene-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C20H21N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25H,4,7-8,22H2,1-3H3 INCHIAUX=NWQDNQOXIZHQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120617 SCANS=18182 56.037289 7436.0 56.40152 7898.0 57.301941 8033.0 64.006111 7938.0 64.977409 17136.0 65.014053 16403456.0 68.997612 9896.0 74.129463 7621.0 92.399651 7313.0 113.933891 8995.0 117.28157 8718.0 118.559929 7400.0 131.037186 15687.0 153.00708 70795.0 154.014175 15593.0 158.024414 13839.0 163.026611 15354.0 170.061005 19561.0 173.06041 8492.0 173.097046 11547.0 175.075363 8948.0 180.030304 11338.0 182.04567 56326.0 185.097061 141709.0 186.092285 939355.0 186.841843 7703.0 190.087158 11022.0 191.022919 9763.0 198.056046 9458.0 199.100037 31128.0 201.091934 45924.0 203.071335 45315.0 213.092117 1921929.0 214.087479 37646.0 215.082764 227925.0 217.087036 16539.0 227.981766 7543.0 229.086975 82601.0 230.093826 13247.0 242.081894 34658.0 246.088257 11166.0 257.081635 34333.0 260.056824 48045.0 273.074646 8434.0 274.083588 11015.0 275.080078 2343602.0 286.071381 77734.0 287.079285 12493.0 303.07489 2694130.0 304.082611 912875.0 332.114197 8781098.0 369.096893 46291.0 398.135437 665202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120618 PEPMASS=400.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-ethoxy-4-hydroxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihy drochromene-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C20H21N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25H,4,7-8,22H2,1-3H3 INCHIAUX=NWQDNQOXIZHQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120618 SCANS=18183 54.579769 2176.0 55.05463 11768.0 65.039162 3102.0 67.029343 2298.0 67.110809 2159.0 70.077911 3199.0 78.033859 3616.0 79.115753 2966.0 83.049362 57290.0 100.756111 2632.0 105.032661 3491.0 105.04464 2740.0 133.03949 39638.0 148.038589 2939.0 159.030609 2805.0 161.034409 54448.0 162.017212 3326.0 176.033585 2678.0 184.060852 5190.0 208.023834 14984.0 215.096924 2690.0 217.096924 163448.0 222.104141 3066.0 226.859451 3040.0 250.035202 3887.0 309.08493 3076.0 316.11731 14745.0 334.127411 35315.0 337.116241 5998.0 357.145325 3136.0 364.079193 2637.0 372.114563 3324.0 373.137421 4997.0 382.13736 3689.0 383.124451 3817.0 400.149261 161170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120619 PEPMASS=422.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-ethoxy-4-hydroxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihy drochromene-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C20H21N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25H,4,7-8,22H2,1-3H3 INCHIAUX=NWQDNQOXIZHQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120619 SCANS=18184 65.554512 2410.0 72.876137 2675.0 74.127548 2887.0 118.656677 3034.0 136.215271 2705.0 220.639587 2273.0 244.012268 2764.0 422.131256 227700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120620 PEPMASS=434.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-ethoxy-4-hydroxy-3-nitrophenyl)-7,7-dimethyl-5-oxo-4H-6,7,8-trihy drochromene-3-carbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C20H21N3O6/c1-4-28-14-6-10(5-12(18(14)25)23(26)27)16-11(9-21)19(22)29-15-8-20(2,3)7-13(24)17(15)16/h5-6,16,25H,4,7-8,22H2,1-3H3 INCHIAUX=NWQDNQOXIZHQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120620 SCANS=18185 53.378151 2154.0 58.629959 2012.0 59.235741 2211.0 63.337059 2229.0 65.014076 46969.0 73.969414 2608.0 87.925163 2836.0 92.904266 2647.0 103.919884 4424.0 107.989723 2306.0 112.501793 2860.0 120.390259 2672.0 208.412582 8575.0 213.092606 5573.0 275.080231 4208.0 279.130005 2846.0 297.900146 4788.0 303.075134 15942.0 304.083405 14584.0 332.114075 43095.0 398.135773 26046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120621 PEPMASS=325.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2,5-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3 -carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1 INCHI=InChI=1S/C18H16N2O4/c1-9-3-4-10(2)12(5-9)15-13(7-19)18(20)24-16-14(22)6-11(8-21)23-17(15)16/h3-6,15,21H,8,20H2,1-2H3 INCHIAUX=YYASEJLMBGRAMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120621 SCANS=18186 55.018311 161461.0 55.865761 3152.0 57.03376 4569.0 60.353241 2526.0 63.92662 2995.0 67.018173 84601.0 68.013252 5402.0 68.997429 38304.0 71.012863 3252.0 73.028526 7023.0 78.034073 3063.0 79.054291 5357.0 83.012993 67702.0 84.020752 3322.0 85.028183 7188.0 90.033287 3389.0 91.05365 3808.0 94.028923 2995.0 95.01281 46096.0 96.043839 3638.0 97.027977 4084.0 101.023209 51052.0 103.053787 4204.0 104.288811 2845.0 105.069977 27851.0 106.028236 3325.0 107.084824 4862.0 111.0075 5957.0 115.054443 5027.0 124.039192 3105.0 128.062088 25113.0 129.069778 94692.0 130.077103 19583.0 131.085052 17243.0 132.07988 5654.0 133.064529 34801.0 135.018326 6336.0 140.049408 3729.0 141.069855 35990.0 142.077103 19708.0 143.085251 46098.0 144.080368 4293.0 145.064346 4888.0 146.022446 4289.0 152.061508 28858.0 153.056442 29969.0 153.069427 85837.0 154.064346 24731.0 154.077515 19796.0 155.073502 6143.0 155.08548 51938.0 156.080811 26894.0 156.092789 5362.0 157.064621 96129.0 157.086945 3783.0 157.10051 14771.0 157.972549 4514.0 158.072922 11807.0 159.080078 13898.0 165.069733 79777.0 166.063538 23943.0 166.078384 41963.0 167.072037 54134.0 167.085358 70103.0 168.056229 4784.0 168.080566 166047.0 169.063751 33472.0 169.1008 27332.0 170.05928 4196.0 170.096298 24653.0 171.079666 11356.0 173.033707 3929.0 174.017822 14400.0 176.062576 4443.0 177.054749 5508.0 177.070724 29365.0 178.064102 27651.0 178.079514 58465.0 179.085434 217557.0 180.080353 122140.0 180.096786 5825.0 181.064178 90702.0 181.087692 47548.0 181.101868 21689.0 182.070892 17526.0 182.083328 23138.0 182.096512 40535.0 183.078445 39195.0 183.09552 4408.0 184.075256 15329.0 184.110916 6647.0 185.059586 12665.0 185.095352 16574.0 189.069351 60254.0 190.062668 51785.0 190.080505 6922.0 191.070969 73870.0 191.088608 7536.0 192.082336 33875.0 193.088943 39489.0 194.058685 13644.0 194.076523 6142.0 194.096085 57022.0 195.078613 47921.0 196.074005 71527.0 196.111893 12427.0 197.05867 4798.0 197.10965 28006.0 198.090408 29630.0 199.075745 4697.0 203.071167 63950.0 204.080368 77539.0 205.064209 53947.0 205.087753 23490.0 206.059616 40734.0 206.096756 83748.0 207.081528 90239.0 208.055298 3712.0 208.075943 93339.0 208.112488 25150.0 209.081055 35627.0 210.053848 16900.0 210.092224 68792.0 211.098297 4277.0 212.105927 5240.0 213.089493 5751.0 214.098328 4152.0 215.072281 13178.0 216.081039 37205.0 217.06488 4471.0 217.08725 4662.0 218.097397 4058.0 219.040543 10351.0 219.067627 48257.0 220.049194 20175.0 220.074997 79787.0 221.05986 10866.0 221.082932 27169.0 221.105881 6557.0 222.091446 46577.0 223.061707 15377.0 223.085602 22038.0 223.100433 4859.0 223.121597 6779.0 224.069824 77474.0 224.107407 40369.0 225.10289 92314.0 226.086334 6620.0 227.070465 4525.0 232.075073 61665.0 233.08226 14351.0 233.105927 6054.0 234.051331 43070.0 234.090744 124538.0 235.074951 248947.0 236.069366 26966.0 236.108002 48735.0 237.076294 39527.0 238.08551 38289.0 238.189178 3290.0 241.085663 23892.0 242.092316 30921.0 243.066467 3760.0 244.075012 63887.0 247.062103 17534.0 248.069321 14951.0 249.076416 10977.0 249.102036 65019.0 250.058975 4927.0 250.086075 87745.0 251.091873 32204.0 251.118393 9593.0 252.101273 68187.0 253.085876 6606.0 254.116837 7230.0 259.095673 4840.0 260.104614 4804.0 261.075653 3624.0 262.085754 101136.0 263.068665 57544.0 263.093719 8575.0 264.101318 23480.0 265.071228 6801.0 267.111938 14472.0 272.07016 6742.0 275.056091 11968.0 276.064667 31527.0 279.082977 37556.0 279.113312 28990.0 280.096191 757075.0 281.082214 11700.0 282.111755 25647.0 290.080566 66456.0 293.067413 36530.0 297.123901 4202.0 307.10675 53216.0 308.053497 6007.0 308.090912 118102.0 325.117584 2162459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120622 PEPMASS=323.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2,5-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3 -carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1 INCHI=InChI=1S/C18H16N2O4/c1-9-3-4-10(2)12(5-9)15-13(7-19)18(20)24-16-14(22)6-11(8-21)23-17(15)16/h3-6,15,21H,8,20H2,1-2H3 INCHIAUX=YYASEJLMBGRAMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120622 SCANS=18187 57.69006 2004.0 65.014099 282847.0 75.753189 2025.0 85.933563 2344.0 118.214256 2794.0 136.214539 3048.0 201.475098 2757.0 206.721725 2407.0 309.178314 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120623 PEPMASS=647.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2,5-dimethylphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3 -carbonitrile CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1 INCHI=InChI=1S/C18H16N2O4/c1-9-3-4-10(2)12(5-9)15-13(7-19)18(20)24-16-14(22)6-11(8-21)23-17(15)16/h3-6,15,21H,8,20H2,1-2H3 INCHIAUX=YYASEJLMBGRAMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120623 SCANS=18188 57.312168 2510.0 65.014137 205086.0 66.745262 3524.0 70.733253 2494.0 92.378471 5121.0 93.691727 2712.0 157.972839 3184.0 207.873322 5946.0 207.892883 5610.0 355.843628 3162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120624 PEPMASS=392.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,4-diethoxyphenyl)carbonylamino]-3-(4-chlorophenyl)propanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NC(CC(=O)O)c2ccc(Cl)cc2)cc1OCC INCHI=InChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24) INCHIAUX=MMCFYHQLVGGLGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120624 SCANS=18189 51.63121 2940.0 53.039391 4665.0 59.940552 2861.0 65.039146 5007.0 68.997612 12234.0 71.013283 28394.0 73.959251 3115.0 81.034019 39132.0 82.406036 3294.0 91.054497 4103.0 93.033836 13754.0 107.01326 5503.0 109.028633 19583.0 111.044151 112940.0 113.015503 26094.0 121.065193 3145.0 127.038986 22759.0 137.023636 1298241.0 137.034637 79197.0 139.075562 41173.0 141.010376 86415.0 149.022507 4017.0 165.054871 1184798.0 167.106827 12516.0 168.668365 2720.0 193.086212 1710202.0 209.459564 5670.0 209.477859 4473.0 210.112366 77566.0 374.112244 7055.0 392.124847 4350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120625 PEPMASS=390.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3,4-diethoxyphenyl)carbonylamino]-3-(4-chlorophenyl)propanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NC(CC(=O)O)c2ccc(Cl)cc2)cc1OCC INCHI=InChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24) INCHIAUX=MMCFYHQLVGGLGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120625 SCANS=18190 51.87191 2321.0 52.53466 2530.0 59.013481 20749.0 60.55183 2745.0 66.758293 3531.0 71.09864 2184.0 73.443153 2508.0 92.397377 2365.0 95.470093 2401.0 96.642502 2364.0 123.008728 2617.0 181.007019 24381.0 184.910004 2457.0 208.09816 362230.0 249.602219 2452.0 278.159271 2476.0 301.981079 2780.0 310.022095 2705.0 333.340027 2470.0 381.410034 2670.0 390.111938 471802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120626 PEPMASS=414.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,4-diethoxyphenyl)carbonylamino]-3-(4-chlorophenyl)propanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NC(CC(=O)O)c2ccc(Cl)cc2)cc1OCC INCHI=InChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24) INCHIAUX=MMCFYHQLVGGLGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120626 SCANS=18191 55.64817 2695.0 64.050789 2833.0 72.06916 2307.0 99.823067 2288.0 104.286774 3378.0 104.296333 2324.0 133.110229 2797.0 137.023697 19927.0 165.054565 14929.0 193.086136 12503.0 211.036469 4359.0 232.094437 157543.0 233.07901 12465.0 250.105988 4514.0 273.12149 9158.0 274.687622 2766.0 296.603424 2722.0 383.313232 2884.0 414.108002 963354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120627 PEPMASS=781.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3,4-diethoxyphenyl)carbonylamino]-3-(4-chlorophenyl)propanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(O)=NC(CC(=O)O)c2ccc(Cl)cc2)cc1OCC INCHI=InChI=1S/C20H22ClNO5/c1-3-26-17-10-7-14(11-18(17)27-4-2)20(25)22-16(12-19(23)24)13-5-8-15(21)9-6-13/h5-11,16H,3-4,12H2,1-2H3,(H,22,25)(H,23,24) INCHIAUX=MMCFYHQLVGGLGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120627 SCANS=18192 59.013451 42239.0 66.00322 3452.0 82.356644 3610.0 84.910507 3110.0 86.879059 3638.0 89.551552 3210.0 95.361023 3907.0 111.008629 4852.0 118.666298 3915.0 123.008591 6866.0 130.774124 3349.0 137.060959 5301.0 151.027634 17572.0 179.059113 21782.0 180.067352 3649.0 181.006866 29069.0 208.098099 335784.0 208.169159 17543.0 390.111786 2372900.0 405.101929 3477.0 480.014557 3833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120628 PEPMASS=356.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(2-methoxy-5-methylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-11-7-8-15(24-2)14(9-11)19-16(22)10-25-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=WTESMECAXKDUJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120628 SCANS=18193 53.039001 3082.0 66.734787 2955.0 77.039169 3365.0 98.235367 2846.0 104.049362 12262.0 105.033684 11218.0 106.065117 9907.0 118.06488 3914.0 119.072884 3404.0 122.060501 4125.0 123.067734 114435.0 132.044327 1135736.0 134.060028 4409.0 135.067963 15675.0 135.079208 3764.0 137.08252 5149.0 138.091232 312521.0 146.060043 6544.0 147.068115 4364.0 150.054825 260397.0 150.09137 22688.0 161.527618 3035.0 162.000809 5968.0 163.062653 14584.0 182.732254 3338.0 191.027115 226035.0 201.860291 2395.0 219.021988 847674.0 356.105408 13204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120629 PEPMASS=354.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(2-methoxy-5-methylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-11-7-8-15(24-2)14(9-11)19-16(22)10-25-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=WTESMECAXKDUJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120629 SCANS=18194 54.879501 2602.0 57.975189 107011.0 73.952209 2528.0 82.396378 2549.0 87.173347 2401.0 94.017311 2539.0 102.035507 3512.0 111.507538 2472.0 116.038147 3271.0 121.053123 4796.0 134.090866 2454.0 143.042938 2376.0 145.040741 102511.0 146.048401 4339.0 161.035706 23975.0 161.071228 3302.0 174.25531 2518.0 176.004837 23622.0 177.012848 191546.0 181.220108 2672.0 189.013016 50454.0 190.021011 4642.0 190.03862 18638.0 191.028519 133538.0 211.94194 3306.0 217.008026 58372.0 248.083084 260127.0 264.077942 105203.0 265.085785 266873.0 280.109375 594916.0 354.044006 4259.0 354.092346 105762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120630 PEPMASS=378.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(2-methoxy-5-methylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C18H17N3O3S/c1-11-7-8-15(24-2)14(9-11)19-16(22)10-25-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=WTESMECAXKDUJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120630 SCANS=18195 50.89632 2759.0 55.70105 2874.0 60.527931 2563.0 66.733093 2929.0 122.782631 2738.0 169.036514 3015.0 213.009232 13148.0 215.024673 94315.0 232.039963 10955.0 241.003876 356174.0 256.051788 3880.0 282.030426 4291.0 304.104614 22660.0 363.067078 3992.0 378.087708 3706700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120631 PEPMASS=318.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19) INCHIAUX=CGRCVIZBNRUWLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120631 SCANS=18196 63.962059 916092.0 69.495827 2747.0 72.008797 69346.0 79.981033 18414.0 80.02652 4956.0 82.531723 3222.0 85.130287 2611.0 86.334618 3108.0 91.055351 18134.0 93.960472 4305.0 94.630592 2885.0 94.637047 3259.0 101.333893 2821.0 106.066254 168243.0 107.050293 111002.0 108.021957 22296.0 112.985481 5305.0 113.989517 3091.0 135.044952 13106.0 138.598663 3156.0 147.045288 92491.0 147.05777 4696.0 155.017365 2513903.0 170.028275 696156.0 273.946869 4361.0 318.080811 1132038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120632 PEPMASS=320.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19) INCHIAUX=CGRCVIZBNRUWLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120632 SCANS=18197 53.00275 4027.0 53.039139 11459.0 55.018349 27389.0 65.039032 198368.0 67.05468 105131.0 79.054604 4104.0 81.034157 2342.0 84.581413 2663.0 84.961349 2450.0 87.471931 2799.0 91.05442 450831.0 93.070107 26435.0 95.049332 32354.0 103.054253 92826.0 104.287148 3083.0 107.049667 5550.0 109.06485 112947.0 118.065323 34975.0 119.060379 174494.0 119.072861 68451.0 120.080818 744490.0 132.080887 2984.0 134.059784 11472.0 155.016098 209121.0 173.027222 3093.0 209.453369 4596.0 274.089417 663544.0 281.061768 2675.0 320.152863 2682.0 338.611206 2352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120633 PEPMASS=342.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19) INCHIAUX=CGRCVIZBNRUWLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120633 SCANS=18198 56.207279 2297.0 64.661781 2494.0 68.143784 2172.0 99.11676 2335.0 104.275482 2846.0 109.665527 2320.0 131.055679 2222.0 143.060455 2707.0 157.950272 2430.0 160.087387 2772.0 176.84111 2280.0 214.768478 2203.0 342.07666 504794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120634 PEPMASS=637.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[(4-methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4S/c1-12-7-9-14(10-8-12)22(20,21)17-15(16(18)19)11-13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19) INCHIAUX=CGRCVIZBNRUWLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120634 SCANS=18199 63.962151 266359.0 66.746834 3634.0 71.128326 2590.0 72.008827 15696.0 78.91909 6020.0 78.925728 3450.0 92.383263 3126.0 96.811172 3303.0 104.290802 3227.0 106.066399 41834.0 107.050491 39719.0 108.022247 4539.0 112.489822 3239.0 116.797493 3233.0 147.045197 15860.0 155.01741 903184.0 157.978287 3940.0 170.028397 221745.0 231.753174 3710.0 318.080841 986267.0 494.311432 3734.0 569.036133 5209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120635 PEPMASS=353.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=griseofulvin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120635 SCANS=18200 53.002739 17666.0 53.020611 2726.0 53.03907 13033.0 55.018162 3654.0 55.15926 2592.0 57.5396 2851.0 59.36668 2808.0 65.039001 6153.0 68.997581 21344.0 69.033897 1392609.0 69.070107 3057.0 73.951141 3436.0 79.054443 28993.0 81.069977 13852.0 94.041656 3248.0 95.049263 22058.0 99.044327 17845.0 102.994461 4013.0 104.285652 3923.0 107.049057 46101.0 109.064667 19718.0 118.652969 2847.0 119.048943 3102.0 122.036163 95851.0 123.044167 5107.0 125.059723 15492.0 126.994469 3278.0 129.010101 13259.0 130.295242 3688.0 134.072388 3473.0 135.043823 5261.0 137.05954 14179.0 139.074936 3551.0 142.989365 4385.0 150.031326 34992.0 154.989548 3322.0 156.968262 6011.0 159.020889 5107.0 161.05954 5944.0 162.067169 19117.0 165.054581 1286603.0 168.041779 44499.0 171.992035 88982.0 175.015198 5692.0 182.012436 3092.0 182.984268 4029.0 183.065094 15360.0 185.000336 4589.0 187.015366 4226.0 187.98642 5382.0 188.993851 5008.0 190.061111 3787.0 197.036438 11499.0 199.073669 3424.0 199.986694 71501.0 200.994705 3205.0 203.813217 3685.0 207.064789 12115.0 211.013092 4612.0 215.010361 938637.0 217.997299 208823.0 222.088303 4172.0 224.023071 83118.0 225.032196 6481.0 226.039474 3062.0 227.010941 7126.0 235.014618 5779.0 241.024597 24848.0 242.057114 5243.0 247.015762 2911.0 252.019012 12103.0 253.025909 18780.0 255.005005 6434.0 257.055847 12521.0 264.017792 15862.0 265.062012 12535.0 270.028381 95754.0 277.025482 30037.0 278.035645 23480.0 278.063538 2998.0 279.042145 13885.0 283.035431 5224.0 285.05188 486252.0 293.056793 19417.0 306.028992 14852.0 311.031067 5148.0 311.066803 30683.0 321.050934 69980.0 335.065582 3366.0 353.078064 979133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120636 PEPMASS=375.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=griseofulvin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O INCHI=InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 INCHIAUX=DDUHZTYCFQRHIY-RBHXEPJQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120636 SCANS=18201 55.018269 3002.0 92.373901 3032.0 99.044197 25677.0 157.709686 3307.0 169.710571 2597.0 185.390762 3471.0 205.015274 4312.0 210.081436 4827.0 287.727661 2694.0 360.03949 4061.0 375.060059 1969636.0 393.067505 5167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120637 PEPMASS=464.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-7-9-15(10-8-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)16-5-3-4-6-17(16)24/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=SDJRGEOVOXSBCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120637 SCANS=18202 50.015671 6315.0 51.023479 7250.0 66.734917 4367.0 68.644363 4288.0 69.033867 1313036.0 69.974907 7397.0 75.023354 8214.0 78.034142 45891.0 79.018044 4641.0 82.984749 4193.0 91.054428 6961.0 102.033478 30886.0 105.069542 5880.0 105.454628 4594.0 112.124077 5411.0 120.044373 9788.0 128.062592 5525.0 130.040573 44771.0 137.003815 4378.0 137.014603 9296.0 138.010452 9618274.0 138.994339 121825.0 139.990814 7576.0 143.060776 22363.0 156.020767 173690.0 157.952881 5622.0 167.002182 96975.0 179.036606 128620.0 180.056946 9245.0 187.031677 53763.0 198.067963 5353.0 206.036545 9497932.0 215.026291 59087.0 232.053162 45637.0 233.039139 6356.0 247.063187 173234.0 259.064362 1019670.0 266.093842 27092.0 327.092621 18809.0 464.093506 1647531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120638 PEPMASS=486.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-7-9-15(10-8-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)16-5-3-4-6-17(16)24/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=SDJRGEOVOXSBCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120638 SCANS=18203 56.562851 2859.0 58.265289 2923.0 63.501598 3348.0 66.734779 3640.0 69.033882 174503.0 119.759888 3054.0 138.010483 1419081.0 156.020981 21588.0 159.834213 3680.0 179.037155 23271.0 206.03656 641933.0 214.756104 3293.0 238.430908 3499.0 247.063873 4365.0 279.03064 336508.0 280.038025 63457.0 281.046326 104317.0 374.987854 4139.0 393.656372 3953.0 395.966156 4039.0 484.873352 3268.0 486.075623 4538833.0 488.861053 5850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120639 PEPMASS=462.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H18ClN5O2S/c1-13-7-9-15(10-8-13)29-20-19(21(30)26-12-25-20)28-23(29)32-11-18-14(2)31-22(27-18)16-5-3-4-6-17(16)24/h3-10,12H,11H2,1-2H3,(H,25,26,30) INCHIAUX=SDJRGEOVOXSBCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120639 SCANS=18204 57.975319 129762.0 65.014267 8856.0 65.998062 4973.0 86.303627 2512.0 96.985893 2898.0 98.781441 2782.0 137.681168 2688.0 155.061371 99347.0 156.056641 39431.0 187.033142 15410.0 196.051224 4331.0 197.059387 75238.0 198.066772 18911.0 209.548965 8493.0 214.044693 3427.0 223.062729 5717.0 225.078125 50497.0 228.023392 49473.0 255.034637 306160.0 256.042511 537314.0 256.616852 3131.0 257.050049 104547.0 462.080383 56272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120640 PEPMASS=380.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-1-cyclohexyl-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(C2CCCCC2)c2cc(Br)c(O)cc12 INCHI=InChI=1S/C18H22BrNO3/c1-3-23-18(22)17-11(2)20(12-7-5-4-6-8-12)15-10-14(19)16(21)9-13(15)17/h9-10,12,21H,3-8H2,1-2H3 INCHIAUX=ULPISVROMYWDNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120640 SCANS=18205 53.03904 18196.0 55.054741 357976.0 59.141251 3104.0 61.887169 3126.0 73.958847 3119.0 83.085793 329659.0 90.976913 4556.0 92.377602 3374.0 105.057083 12932.0 117.057213 20360.0 129.057465 14506.0 132.044556 4347.0 133.052567 28969.0 145.052322 40429.0 146.059906 136861.0 147.067841 709495.0 148.076294 3827.0 149.047379 22474.0 160.075638 431087.0 162.054932 11831.0 164.612534 4181.0 166.659027 3747.0 172.039139 14561.0 173.047104 353339.0 174.055206 54925.0 174.090958 15464.0 175.06308 6259.0 175.09903 184958.0 184.075439 19106.0 185.083221 13235.0 186.091476 19453.0 190.049698 105502.0 191.057556 799343.0 204.06543 67489.0 212.070465 7689.0 214.123276 3372.0 219.088882 155599.0 219.112274 6340.0 223.970444 258227.0 224.978256 294252.0 225.985962 73638.0 228.138107 14327.0 229.146164 31274.0 230.081635 7182.0 237.986526 6164.0 250.958649 7354.0 251.96524 1118376.0 256.13327 7108.0 257.177307 13803.0 258.11261 5965.0 264.001526 6502.0 268.968323 30892.0 269.975555 58307.0 272.127655 7524.0 273.135742 72613.0 286.144226 6899.0 298.006989 245994.0 301.166656 268301.0 307.056 36601.0 308.06076 5357.0 334.043243 707676.0 351.04364 5309.0 352.054321 88261.0 380.085083 1503367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120641 PEPMASS=231.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-N-(2-naphthyl)propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17) INCHIAUX=JOPLDMLMXHNTAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120641 SCANS=18206 60.04483 6030708.0 73.959892 3973.0 84.959763 2771.0 103.054077 16367.0 115.053467 2763.0 117.069717 11987.0 118.665092 3654.0 127.053574 3211.0 142.065399 3465.0 143.072739 16130.0 144.080597 1058025.0 145.064194 4337.0 155.059372 4391.0 156.080673 12486.0 168.080353 18574.0 178.066086 3450.0 184.075439 45622.0 220.656555 2715.0 231.112381 383001.0 242.263916 3032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120642 PEPMASS=253.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-N-(2-naphthyl)propanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17) INCHIAUX=JOPLDMLMXHNTAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120642 SCANS=18207 50.00441 2048.0 52.368469 1938.0 55.737461 2246.0 61.114101 2205.0 81.915604 2050.0 92.385773 2317.0 98.983994 14621.0 247.620605 2558.0 253.094406 849862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120643 PEPMASS=229.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-N-(2-naphthyl)propanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17) INCHIAUX=JOPLDMLMXHNTAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120643 SCANS=18208 59.013519 2073.0 73.975838 2408.0 92.404099 2335.0 110.285187 2089.0 112.986053 2680.0 128.189743 1951.0 130.494965 2036.0 131.275589 2039.0 138.964951 8343.0 142.06636 571351.0 182.954147 5152.0 188.145386 2255.0 197.07225 51979.0 229.097717 38359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120644 PEPMASS=265.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-N-(2-naphthyl)propanamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(O)=Nc1ccc2ccccc2c1 INCHI=InChI=1S/C13H14N2O2/c14-12(8-16)13(17)15-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12,16H,8,14H2,(H,15,17) INCHIAUX=JOPLDMLMXHNTAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120644 SCANS=18209 51.265591 2196.0 52.746422 1808.0 54.129631 1927.0 69.840958 2192.0 70.6334 2367.0 92.402931 2657.0 96.506203 2318.0 104.31765 2159.0 107.787788 2089.0 142.065948 22927.0 168.887375 2213.0 215.581696 2669.0 229.098312 14369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120645 PEPMASS=254.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-dimethoxyphenyl)carbonylamino]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C12H15NO5/c1-16-9-5-4-8(6-10(9)17-2)12(15)13-7-11(14)18-3/h4-6H,7H2,1-3H3,(H,13,15) INCHIAUX=FJKYJWSUSRUZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120645 SCANS=18210 50.01561 4496.0 51.02351 15451.0 53.036499 5281.0 53.039082 89568.0 54.268131 2525.0 55.01823 12666.0 56.96497 3258.0 65.038948 41805.0 66.042976 4478.0 66.046799 105878.0 67.01812 3496.0 67.054489 5884.0 68.025917 12383.0 68.997383 50444.0 69.033897 33638.0 72.023949 2921.0 75.044159 7234.0 77.038757 42531.0 78.046303 4296.0 79.018127 17893.0 79.054497 412015.0 81.033882 28878.0 81.070084 86889.0 82.041267 25052.0 83.049217 16543.0 85.028419 12598.0 91.054199 28276.0 92.02562 22762.0 93.033623 4673.0 94.041351 237637.0 95.012703 14181.0 95.043037 4207.0 95.049248 68175.0 97.028549 7394.0 98.036308 59493.0 105.033524 44111.0 105.044434 20155.0 107.013008 6969.0 107.048943 44882.0 109.020157 5578.0 109.028374 113880.0 109.064751 234498.0 110.036011 7265.0 111.007584 58398.0 113.0597 4236.0 121.028473 46110.0 122.036118 331796.0 126.031059 168018.0 135.044052 5844.0 137.023117 14909.0 137.059097 23641.0 138.508942 2952.0 140.047562 4301.0 141.054428 52525.0 153.054108 3274.0 154.025955 35147.0 155.070129 272772.0 165.054504 7278541.0 166.05809 32514.0 254.101639 16222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120646 PEPMASS=276.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-dimethoxyphenyl)carbonylamino]acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C12H15NO5/c1-16-9-5-4-8(6-10(9)17-2)12(15)13-7-11(14)18-3/h4-6H,7H2,1-3H3,(H,13,15) INCHIAUX=FJKYJWSUSRUZHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120646 SCANS=18211 54.8209 1995.0 58.960678 15193.0 59.471512 2287.0 72.937531 22297.0 73.880676 2129.0 79.76609 2166.0 84.959717 3082.0 90.948036 2651.0 92.362106 2332.0 99.986771 11288.0 104.273827 2312.0 117.997421 2654.0 136.190582 2486.0 140.406509 2252.0 179.880127 2613.0 180.887955 38548.0 197.89093 43278.0 198.898178 2348.0 208.882538 39359.0 211.984177 5183.0 215.90094 29409.0 220.908478 3036.0 226.893265 54942.0 231.898026 3051.0 252.872452 75174.0 258.400635 2674.0 265.381927 3120.0 275.889618 17961.0 276.08374 710213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120647 PEPMASS=331.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl](phenylsulfonyl)amine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1 INCHI=InChI=1S/C17H18N2O3S/c1-22-14-7-8-17-16(11-14)13(12-18-17)9-10-19-23(20,21)15-5-3-2-4-6-15/h2-8,11-12,18-19H,9-10H2,1H3 INCHIAUX=YKYHIPLHJFINIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120647 SCANS=18212 51.411129 2772.0 53.039059 4470.0 63.643349 3172.0 71.666519 3418.0 73.968887 4027.0 77.039284 3534.0 88.18766 3008.0 91.054153 49480.0 95.049316 6943.0 98.983978 20508.0 103.054153 7865.0 106.064743 3538.0 108.057007 5471.0 115.054176 100622.0 117.057373 20905.0 117.069748 83267.0 118.065224 44834.0 119.085533 5771.0 121.065071 4333.0 121.840881 3748.0 122.62149 3003.0 129.069885 13830.0 130.064926 120858.0 131.072861 543800.0 132.045914 4137.0 132.056366 28667.0 133.052307 12538.0 134.060287 25900.0 136.245041 3082.0 141.000687 33662.0 142.064987 109234.0 143.072891 761056.0 144.080597 161236.0 144.093567 4521.0 144.993973 3147.0 145.052582 4712.0 145.064697 17764.0 146.060303 74908.0 146.096359 34142.0 147.067596 37776.0 147.080383 69574.0 148.075668 6092.0 158.060135 42773.0 159.067749 2277464.0 160.075531 126863.0 161.082321 117273.0 162.054901 4498.0 162.091217 82592.0 173.083344 45088.0 174.091187 7028466.0 190.108963 7476.0 201.042313 3683.0 226.225006 3542.0 236.768829 3392.0 331.110199 162640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120648 PEPMASS=353.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl](phenylsulfonyl)amine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1 INCHI=InChI=1S/C17H18N2O3S/c1-22-14-7-8-17-16(11-14)13(12-18-17)9-10-19-23(20,21)15-5-3-2-4-6-15/h2-8,11-12,18-19H,9-10H2,1H3 INCHIAUX=YKYHIPLHJFINIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120648 SCANS=18213 52.319061 2716.0 64.16539 2990.0 65.822968 2540.0 84.959839 2636.0 104.304413 2500.0 209.996002 3399.0 210.014603 4351.0 334.034119 2968.0 338.069519 3676.0 353.092438 3261467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120649 PEPMASS=329.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl](phenylsulfonyl)amine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1 INCHI=InChI=1S/C17H18N2O3S/c1-22-14-7-8-17-16(11-14)13(12-18-17)9-10-19-23(20,21)15-5-3-2-4-6-15/h2-8,11-12,18-19H,9-10H2,1H3 INCHIAUX=YKYHIPLHJFINIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120649 SCANS=18214 61.97023 17149.0 63.961971 39217.0 68.995323 3983.0 77.965179 7488.0 78.972687 42427.0 79.980942 112072.0 82.42746 3228.0 84.27121 2512.0 87.554764 2713.0 90.241386 2828.0 90.933456 18448.0 92.050491 1593047.0 93.034332 25375.0 93.960403 44610.0 98.02597 3104.0 118.336449 2721.0 118.698227 3999.0 132.045151 22792.0 136.040741 4447.0 141.00148 196138.0 144.045334 39189.0 145.053131 37056.0 156.012421 4717843.0 159.032135 15991.0 160.040237 191647.0 169.625992 3398.0 173.302261 2945.0 192.928177 4903.0 198.419632 2949.0 209.461334 11809.0 242.985504 3993.0 254.114471 3807.0 274.37735 3497.0 328.986633 24795.0 329.060242 31531.0 329.096527 425886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120650 PEPMASS=375.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-(5-methoxyindol-3-yl)ethyl](phenylsulfonyl)amine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1 INCHI=InChI=1S/C17H18N2O3S/c1-22-14-7-8-17-16(11-14)13(12-18-17)9-10-19-23(20,21)15-5-3-2-4-6-15/h2-8,11-12,18-19H,9-10H2,1H3 INCHIAUX=YKYHIPLHJFINIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120650 SCANS=18215 50.59866 2373.0 68.995689 2998.0 73.97538 2501.0 80.916641 5169.0 83.872253 2168.0 92.050613 20321.0 100.777527 2317.0 102.956734 29678.0 104.315193 3989.0 112.985657 5334.0 136.250992 2600.0 138.865509 2155.0 141.001907 2669.0 156.01236 117950.0 157.839096 2366.0 170.945175 4857.0 238.930939 3436.0 329.097321 43460.0 374.981995 2033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120651 PEPMASS=416.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methyl-N-phenyl-2-[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-ylthio)]acet amide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=O)N(C)c3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C20H21N3O5S/c1-23(14-8-6-5-7-9-14)17(24)12-29-20-22-21-19(28-20)13-10-15(25-2)18(27-4)16(11-13)26-3/h5-11H,12H2,1-4H3 INCHIAUX=ZOTSMXYSBJIWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120651 SCANS=18216 53.039242 5321.0 65.038963 39485.0 66.046631 7362.0 67.054558 5168.0 68.025787 4707.0 69.033867 4280.0 75.044228 8125.0 78.046722 5564.0 79.054352 180526.0 81.033577 72267.0 81.070107 71275.0 83.049263 9230.0 85.028473 4607.0 87.985184 51494.0 90.033859 83636.0 90.512192 3756.0 91.054207 346589.0 92.049217 20599.0 92.062103 44547.0 93.033524 4705.0 93.057266 223707.0 93.069969 19225.0 94.04158 9631.0 94.065086 885752.0 95.049042 62480.0 96.056847 49741.0 97.010536 237287.0 103.054108 6134.0 104.049103 26420.0 104.274933 4967.0 105.044838 6368.0 105.056847 17869.0 106.064949 263730.0 107.036217 14828.0 107.049019 22669.0 107.072746 274318.0 108.044006 4851.0 108.056641 17719.0 108.080544 445195.0 109.010406 74300.0 109.028183 7782.0 109.064636 111604.0 110.036057 4769.0 111.026108 27084.0 111.080391 23416.0 113.023117 25859.0 113.05954 19002.0 117.056923 6316.0 118.028458 22401.0 118.040771 4562.0 118.064796 75142.0 118.642059 5587.0 120.044403 7478.0 120.080582 699768.0 121.010597 8873.0 121.028313 15782.0 121.06411 5501.0 122.035957 67148.0 122.059883 22995.0 123.043716 20724.0 124.051682 127172.0 125.06015 5228.0 128.046539 52891.0 132.044266 17269.0 133.051712 14782.0 133.064072 7609.0 134.059738 162996.0 135.031433 147163.0 135.044037 20075.0 136.021591 58355.0 136.039093 285419.0 137.030121 84175.0 138.036972 746155.0 139.075119 256861.0 139.087402 5660.0 141.017441 42244.0 143.069931 17762.0 146.059708 427202.0 147.043213 5457.0 147.067932 6802.0 148.038864 43348.0 148.075363 283611.0 148.088882 9297.0 149.047028 6687.0 149.059235 7290.0 149.083527 7997.0 150.013626 5052.0 150.054672 195146.0 150.066727 10281.0 151.038239 35136.0 152.046265 310602.0 156.04155 111819.0 157.513275 5788.0 160.038422 7623.0 162.066803 29205.0 163.026306 30349.0 163.038391 28610.0 164.017075 9442.0 164.034042 20009.0 164.069794 9982.0 165.054291 3979.0 165.090744 5093.0 167.069794 7004.0 170.057465 4296.0 176.033691 23912.0 177.041321 15882.0 178.049484 1449860.0 180.010529 16983.0 180.047516 117036.0 182.080658 5075.0 184.036484 26520.0 185.080734 32987.0 188.034683 4344.0 189.030579 4584.0 190.014008 5885.0 190.050125 9002.0 191.003601 6086.0 191.04451 18213.0 192.010712 22363.0 192.028778 16758.0 193.072662 1869285.0 194.080811 168955.0 194.095688 4180.0 195.064789 4290170.0 204.028854 48187.0 204.049438 6368.0 206.043808 16168.0 207.039841 9621.0 208.005585 63475.0 209.014648 7996.0 209.036987 16348.0 209.98558 7289.0 210.02182 42910.0 211.041931 44020.0 219.021606 15830.0 220.007767 31261.0 220.059906 345395.0 221.013382 35194.0 221.037292 47567.0 222.020126 8065.0 223.028992 113506.0 223.05307 43615.0 224.000381 22333.0 224.037567 22563.0 235.01709 28013.0 235.070023 32687.0 235.999054 4373.0 236.037613 75909.0 237.032242 91007.0 237.086578 122269.0 237.113846 5510.0 238.015793 117202.0 238.044891 6627.0 238.05365 6329.0 240.020004 16675.0 248.024277 7112.0 249.086319 3374222.0 250.039001 41210.0 250.108185 4644.0 251.011307 31740.0 252.030319 5061.0 253.065353 6506.0 254.046799 52549.0 265.026947 20676.0 266.034424 56717.0 267.053925 17698.0 269.058594 15515.0 279.004669 17773.0 281.05835 154223.0 294.028931 6036.0 303.19574 16933.0 309.052856 1849866.0 327.588959 4003.0 382.139648 17589.0 416.126038 1444709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120652 PEPMASS=438.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methyl-N-phenyl-2-[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-ylthio)]acet amide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(SCC(=O)N(C)c3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C20H21N3O5S/c1-23(14-8-6-5-7-9-14)17(24)12-29-20-22-21-19(28-20)13-10-15(25-2)18(27-4)16(11-13)26-3/h5-11H,12H2,1-4H3 INCHIAUX=ZOTSMXYSBJIWQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120652 SCANS=18217 57.691929 2869.0 68.024406 2719.0 82.39032 3731.0 84.277679 3390.0 92.367523 3392.0 106.909233 2584.0 120.080063 2586.0 149.815445 3241.0 202.029434 6817.0 216.062149 28293.0 245.034912 1036543.0 251.264908 2739.0 263.044403 12664.0 286.060883 20764.0 321.736053 2869.0 402.228821 3180.0 438.108124 1610336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120653 PEPMASS=459.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl](3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O7/c1-15-10-18(11-16(2)22(15)33-14-21(27)26-6-8-32-9-7-26)25-24(28)17-12-19(29-3)23(31-5)20(13-17)30-4/h10-13H,6-9,14H2,1-5H3,(H,25,28) INCHIAUX=ANODJSBBJYGIOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120653 SCANS=18218 50.10593 3835.0 53.038971 34098.0 57.033958 3733.0 57.057491 3915.0 65.039017 52759.0 66.046852 18691.0 66.746094 4313.0 67.018227 7799.0 67.054527 20994.0 68.025787 8482.0 68.997437 6406.0 69.033813 24727.0 69.856934 3480.0 70.029167 14978.0 71.049438 7603.0 72.044678 17491.0 75.044357 30966.0 77.039253 6305.0 78.046669 5565.0 79.054497 365335.0 81.033722 168227.0 81.03804 3809.0 81.039207 4465.0 81.070129 193089.0 82.041397 5880.0 83.04924 24511.0 85.028542 20297.0 86.06031 21463.0 88.075882 106629.0 91.054237 23723.0 92.026199 4398.0 93.03376 26591.0 94.041313 49227.0 95.049278 55329.0 96.050529 6095.0 96.057068 146842.0 97.028358 16708.0 98.036003 7478.0 99.044159 7540.0 100.075493 46967.0 104.754539 3912.0 105.045013 5578.0 106.040863 3871.0 107.012756 5490.0 107.048882 35271.0 108.056923 60257.0 109.028427 42693.0 109.056343 8834.0 109.064758 264994.0 111.044022 17922.0 111.080437 86893.0 112.075157 4345.0 113.023308 81132.0 113.059517 59094.0 114.054893 47123.0 121.028351 35281.0 121.064499 4537.0 122.036163 220693.0 123.043907 19445.0 124.051842 383480.0 125.022476 5363.0 125.059067 6170.0 126.031052 5334.0 127.038544 8346.0 128.046738 138192.0 130.086456 73007.0 135.044601 5307.0 136.218002 4167.0 137.023071 67265.0 137.059906 7980.0 138.067078 17656.0 139.039124 21158.0 139.075272 774339.0 140.046875 4404.0 141.018097 153565.0 141.054489 8577.0 143.070343 55488.0 146.05957 35913.0 151.038681 76595.0 152.046692 887404.0 152.935318 5193.0 153.054306 3575.0 154.062164 85213.0 155.034195 9385.0 156.027054 9031.0 156.041534 265927.0 160.074768 5460.0 162.055573 7859.0 167.069885 23518.0 169.086075 14415.0 170.056396 15428.0 171.064987 6933.0 176.070023 5637.0 180.041321 20552.0 184.036804 72833.0 185.08107 73360.0 190.669449 4110.0 194.361557 8952.0 195.065079 11172989.0 195.772919 7345.0 212.089966 4124.0 220.132828 8154.0 233.218491 4149.0 247.141815 8057.0 248.127151 8504.0 291.133942 7756.0 314.138184 37617.0 330.13269 173561.0 330.7034 3667.0 331.140594 379343.0 336.7677 4086.0 344.147552 7034.0 372.14447 69900.0 441.201447 82487.0 459.211731 850570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120654 PEPMASS=481.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl](3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O7/c1-15-10-18(11-16(2)22(15)33-14-21(27)26-6-8-32-9-7-26)25-24(28)17-12-19(29-3)23(31-5)20(13-17)30-4/h10-13H,6-9,14H2,1-5H3,(H,25,28) INCHIAUX=ANODJSBBJYGIOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120654 SCANS=18219 57.81773 3007.0 69.31543 3329.0 73.958138 2789.0 88.300041 2763.0 120.042084 2875.0 130.893036 2581.0 135.384155 2738.0 152.068039 5054.0 175.765335 2770.0 236.80452 3229.0 329.244202 2887.0 352.111969 4734.0 353.122589 5340.0 367.027588 2919.0 435.155121 13829.0 436.156464 4330.0 466.170013 5698.0 481.194092 2316774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120655 PEPMASS=503.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl](3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O7/c1-15-10-18(11-16(2)22(15)33-14-21(27)26-6-8-32-9-7-26)25-24(28)17-12-19(29-3)23(31-5)20(13-17)30-4/h10-13H,6-9,14H2,1-5H3,(H,25,28) INCHIAUX=ANODJSBBJYGIOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120655 SCANS=18220 55.16906 3279.0 92.392464 3987.0 119.18177 2519.0 146.060654 5859.0 162.056046 46498.0 178.05127 4419.0 223.947128 3016.0 228.065475 4951.0 256.060455 20015.0 261.667938 2801.0 271.089417 2819.0 283.086395 3698.0 284.056641 43350.0 299.080048 160411.0 314.103699 88681.0 329.127106 293901.0 389.89801 3022.0 457.197876 65318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120656 PEPMASS=457.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl](3,4,5-trimethoxyphenyl )carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C24H30N2O7/c1-15-10-18(11-16(2)22(15)33-14-21(27)26-6-8-32-9-7-26)25-24(28)17-12-19(29-3)23(31-5)20(13-17)30-4/h10-13H,6-9,14H2,1-5H3,(H,25,28) INCHIAUX=ANODJSBBJYGIOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120656 SCANS=18221 59.01329 15702.0 64.363113 4207.0 65.002724 6249.0 79.990067 4890.0 104.302292 4529.0 106.06591 20202.0 121.06591 15262.0 128.072815 3421.0 134.061249 6409.0 134.995941 14068.0 135.069046 16621.0 136.052689 32546.0 136.232742 4449.0 137.024536 14956.0 146.060959 256684.0 148.004196 6041.0 153.018478 5783.0 158.040787 4128.0 161.048096 5126.0 162.055954 742154.0 163.027466 50018.0 164.034012 3904.0 174.055695 6850.0 175.063416 28627.0 176.071213 42192.0 178.050873 97476.0 185.06102 5277.0 193.568008 3397.0 200.071976 16728.0 210.076721 14015.0 212.072311 19041.0 213.042511 16042.0 225.042603 5290.0 225.079071 5368.0 226.049988 5576.0 228.066437 195447.0 228.092346 6988.0 240.067215 33208.0 241.049759 89269.0 253.038727 8508.0 254.046021 46365.0 256.060333 511599.0 267.052277 3948.0 268.061218 72634.0 269.033997 22292.0 269.069275 26625.0 270.076874 6647.0 271.084381 111928.0 281.069336 19785.0 283.085327 76352.0 284.056641 1040542.0 284.08847 43407.0 285.101624 4928.0 286.108521 56116.0 296.092407 34536.0 298.072235 21441.0 299.080048 2404699.0 313.094879 6503.0 314.103546 696426.0 326.140656 4287.0 328.119049 21404.0 329.127228 4254717.0 370.128876 26348.0 430.124542 4062.0 442.174286 13229.0 457.198578 323907.0 471.23291 3816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120657 PEPMASS=497.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}ca rboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h7-14H,1-6H3,(H,27,29)(H,28,30) INCHIAUX=YJPVRJMXYWJIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120657 SCANS=18222 51.023399 8232.0 53.002541 3528.0 53.039059 125057.0 55.0182 13307.0 55.054649 8324.0 57.03405 3082.0 58.474979 3034.0 58.98801 3494.0 60.060829 3065.0 60.57143 3469.0 63.61742 2802.0 65.03891 50973.0 66.046623 13778.0 67.018387 4152.0 67.054527 22848.0 68.026039 8288.0 68.062057 3447.0 68.997337 6359.0 69.033768 16509.0 70.26049 3501.0 71.049248 5379.0 72.386841 3094.0 73.941307 2929.0 75.044373 25834.0 77.038841 6161.0 78.046593 14462.0 79.054451 333518.0 80.06234 4449.0 81.033669 240259.0 81.064957 5907.0 81.070084 161217.0 82.041527 4306.0 83.049271 17630.0 85.02861 14445.0 91.054153 18484.0 92.025848 16106.0 93.033661 31478.0 94.04129 68286.0 95.04921 65038.0 96.056976 160362.0 97.028328 4249.0 98.035942 4942.0 98.044777 3438.0 99.044037 12699.0 105.033607 5011.0 105.044418 4566.0 106.041039 3978.0 107.012489 7115.0 107.049133 29933.0 108.020348 3230.0 108.056717 68990.0 109.028427 48957.0 109.064697 268338.0 111.044197 4597.0 111.080383 62527.0 113.023293 33495.0 113.059563 58321.0 118.639679 3745.0 121.028297 42631.0 122.036057 205240.0 123.043793 16073.0 124.051773 392224.0 125.02179 3608.0 125.059563 6334.0 128.0466 77207.0 137.023148 109055.0 137.06012 3838.0 139.075211 497140.0 141.017883 68818.0 141.055008 3814.0 143.070282 20476.0 151.03862 97291.0 152.046585 733409.0 155.034851 4530.0 156.041489 123434.0 167.070496 6148.0 170.056747 6580.0 171.065155 5330.0 180.039749 8018.0 184.036377 57381.0 185.080353 31171.0 194.362534 4421.0 195.064941 4783246.0 196.098694 12191.0 224.093185 12010.0 227.080215 5740.0 239.081177 34331.0 251.079086 5352.0 255.075668 32541.0 269.092041 11942.0 285.122528 306771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120658 PEPMASS=495.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}ca rboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h7-14H,1-6H3,(H,27,29)(H,28,30) INCHIAUX=YJPVRJMXYWJIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120658 SCANS=18223 50.29932 2443.0 50.37022 2440.0 53.473202 2399.0 65.002769 5684.0 81.034187 12058.0 82.396858 3563.0 92.376404 3705.0 102.62709 2825.0 104.285454 3199.0 109.029388 6590.0 111.008972 3876.0 118.655083 4696.0 120.008629 5338.0 120.992729 3695.0 123.008972 2803.0 132.032944 121464.0 133.040802 322444.0 136.016449 3987.0 137.024933 28763.0 151.040421 5264.0 153.019119 5822.0 153.056442 9567.0 169.078018 2633.0 183.055557 11727.0 196.136124 2752.0 198.184601 3370.0 209.035339 5667.0 211.052628 16299.0 214.038086 6400.0 224.059586 4062.0 225.066925 12028.0 227.046265 11836.0 229.061371 4072.0 237.031052 12582.0 239.045654 15806.0 253.061707 36925.0 255.041275 64008.0 268.08551 16401.0 269.05658 17762.0 270.064148 23291.0 270.092651 3607.0 283.108429 10209.0 297.051971 12434.0 300.110992 3011.0 312.073975 15273.0 327.099426 43976.0 347.105225 3559.0 359.06897 3040.0 363.097839 4362.0 421.105865 3608.0 465.13208 20351.0 477.169891 4887.0 480.154968 41513.0 495.177368 674122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120659 PEPMASS=519.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}ca rboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h7-14H,1-6H3,(H,27,29)(H,28,30) INCHIAUX=YJPVRJMXYWJIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120659 SCANS=18224 75.440407 2827.0 119.298264 2665.0 126.928368 2583.0 130.027863 2935.0 154.714462 2783.0 196.366913 2740.0 203.031952 3360.0 228.850418 2713.0 358.108734 2932.0 367.145172 3471.0 501.161682 13399.0 519.172974 1694922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120660 PEPMASS=531.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}ca rboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O8/c1-31-19-11-15(12-20(32-2)23(19)35-5)25(29)27-17-9-7-8-10-18(17)28-26(30)16-13-21(33-3)24(36-6)22(14-16)34-4/h7-14H,1-6H3,(H,27,29)(H,28,30) INCHIAUX=YJPVRJMXYWJIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120660 SCANS=18225 50.737801 2835.0 58.72559 2428.0 60.684349 2728.0 81.034782 3649.0 92.383438 2805.0 109.029137 2964.0 119.641739 2650.0 120.992798 4178.0 132.032867 53342.0 133.040588 155597.0 137.02446 3857.0 153.019287 3210.0 153.056091 4867.0 155.047928 2837.0 170.860245 2732.0 190.927734 3010.0 209.03627 5096.0 211.050751 4528.0 215.451248 2987.0 225.067841 4212.0 239.046616 5887.0 253.061981 17383.0 255.040024 22666.0 268.085358 5321.0 269.057831 4748.0 270.064331 11590.0 283.107697 5116.0 297.05365 5084.0 300.110931 3575.0 312.076233 4689.0 327.099213 31581.0 465.130035 22335.0 495.177338 438255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120661 PEPMASS=344.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dioxo-5-{[4-benzylpiperidyl]methyl}-1,3-dihydropyrimidine-4-carboxylic aci d CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc(O)nc(O)c1CN1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C18H21N3O4/c22-16-14(15(17(23)24)19-18(25)20-16)11-21-8-6-13(7-9-21)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,23,24)(H2,19,20,22,25) INCHIAUX=PDIOUUAXUGLNSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120661 SCANS=18226 52.018471 59203.0 54.034321 53007.0 55.018341 49691.0 55.05492 9138.0 56.04995 130616.0 58.065479 48539.0 58.210011 7599.0 66.737396 8434.0 67.054543 17034.0 68.049957 10262.0 69.05764 134847.0 70.029152 57094.0 70.065453 355231.0 79.054153 11641.0 80.013329 1229962.0 81.069962 43120.0 82.028954 553555.0 82.033417 9005.0 82.034691 11426.0 82.0653 306904.0 84.080856 70042.0 91.054298 1088800.0 96.080803 244363.0 97.039726 14219.0 97.088707 29426.0 98.023651 7426719.0 98.09613 85281.0 100.039253 1253193.0 105.069733 88995.0 110.023712 119827.0 115.054352 16245.0 116.034073 134001.0 117.069748 753991.0 125.023407 12562.0 125.034416 1182527.0 126.01844 1266521.0 127.050034 155873.0 128.033676 41034.0 129.069595 95193.0 130.077087 9668.0 131.085358 278971.0 132.080948 13157.0 132.540176 7920.0 136.195679 8038.0 139.050171 38198.0 144.029083 50398.0 145.100922 54932.0 146.096344 32040.0 157.101654 12267.0 159.116684 11288.0 169.02417 1495898.0 174.127609 487985.0 176.143173 8137494.0 187.034698 242084.0 188.143143 3988929.0 214.755264 9207.0 240.241348 9452.0 300.12912 11817.0 300.169678 498731.0 344.159821 15337325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120662 PEPMASS=342.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,6-dioxo-5-{[4-benzylpiperidyl]methyl}-1,3-dihydropyrimidine-4-carboxylic aci d CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc(O)nc(O)c1CN1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C18H21N3O4/c22-16-14(15(17(23)24)19-18(25)20-16)11-21-8-6-13(7-9-21)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,23,24)(H2,19,20,22,25) INCHIAUX=PDIOUUAXUGLNSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120662 SCANS=18227 52.665009 4650.0 60.498451 3629.0 68.013817 48814.0 70.029099 7400.0 80.013763 4941.0 95.024742 9901.0 96.008583 7025.0 97.040558 140898.0 107.917877 4171.0 109.040413 7710.0 111.020119 5720.0 117.070587 16838.0 123.019943 58294.0 123.055733 18623.0 124.018463 5444.0 124.027603 84386.0 125.034981 8838.0 136.216797 4645.0 139.014877 6430.0 141.02977 17716.0 156.017639 186563.0 157.100967 4861.0 167.009979 81837.0 174.093033 34339.0 190.073792 16751.0 227.118759 4924.0 228.138977 4654.0 253.134247 25854.0 255.150391 712754.0 280.146179 8160.0 282.424744 4191.0 297.712463 4395.0 297.793762 7997.0 298.156219 7674809.0 342.146088 251087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120663 PEPMASS=366.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dioxo-5-{[4-benzylpiperidyl]methyl}-1,3-dihydropyrimidine-4-carboxylic aci d CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc(O)nc(O)c1CN1CCC(Cc2ccccc2)CC1 INCHI=InChI=1S/C18H21N3O4/c22-16-14(15(17(23)24)19-18(25)20-16)11-21-8-6-13(7-9-21)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,23,24)(H2,19,20,22,25) INCHIAUX=PDIOUUAXUGLNSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120663 SCANS=18228 56.34293 2272.0 59.96563 2432.0 66.736198 2622.0 73.071671 2102.0 73.945824 2831.0 75.767258 2296.0 91.054428 2836.0 113.132439 2751.0 116.469757 2607.0 176.14325 120972.0 191.006149 163940.0 198.125229 19448.0 209.016739 3014.0 235.162781 3240.0 322.1521 148254.0 366.141937 280429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120664 PEPMASS=362.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N4-Anisoyl-2'-deoxycytidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N=c2ccn(C3CC(O)C(CO)O3)c(O)n2)cc1 INCHI=InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24) INCHIAUX=ZASFNFUJGOZQBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120664 SCANS=18229 53.039131 44371.0 56.965191 23565.0 63.023781 4321.0 68.026161 19320.0 69.034264 5301.0 71.049461 5801.0 73.028847 13929.0 73.936638 5085.0 77.03875 5388.0 79.018112 12970.0 79.054657 26626.0 81.033752 7155.0 83.541183 3241.0 92.025818 41581.0 95.049294 25049.0 99.044403 5656.0 100.219749 3760.0 105.044647 4001.0 107.049492 6704.0 113.034119 4250.0 117.054878 13010.0 120.021217 4949.0 125.059807 88146.0 134.060104 6899.0 135.044067 7509752.0 192.286163 3557.0 208.028 20649.0 226.038574 136415.0 244.049011 51553.0 246.087173 2300302.0 249.053772 5923.0 250.927612 3109.0 302.046783 25662.0 310.914185 4525.0 320.054749 63608.0 320.899261 4638.0 338.911346 17449.0 362.136475 3861.0 380.902893 4742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120665 PEPMASS=360.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N4-Anisoyl-2'-deoxycytidine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N=c2ccn(C3CC(O)C(CO)O3)c(O)n2)cc1 INCHI=InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24) INCHIAUX=ZASFNFUJGOZQBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120665 SCANS=18230 57.05566 2418.0 64.018532 3100.0 66.034691 369210.0 71.013283 3529.0 74.915268 2751.0 86.790718 2956.0 91.03019 539144.0 93.034149 10048.0 93.045776 74208.0 94.029343 4874.0 95.013412 4619.0 101.83403 2753.0 105.045578 3416.0 106.053001 4759.0 108.021759 20925.0 117.045929 19852.0 118.029617 12144.0 121.040352 2789.0 125.810272 2630.0 131.037323 5358.0 133.040955 22896.0 134.048416 22879.0 135.056229 2930.0 146.025192 9410.0 150.055923 13387.0 151.039597 16137.0 159.03241 3716.0 161.034744 3032.0 169.052917 3632.0 174.056061 31144.0 183.056213 30415.0 184.026321 21503.0 184.06282 4925.0 185.032288 4895.0 185.050079 22088.0 193.470535 2962.0 194.047516 3154.0 199.05127 75789.0 199.084641 2977.0 200.07193 23879.0 201.067352 35859.0 203.082306 4657.0 208.063339 3200.0 211.051376 157612.0 212.059067 34839.0 215.185425 3394.0 225.066833 5668.0 226.073807 4807.0 227.082809 338965.0 235.050888 12983.0 236.059479 3212.0 241.098572 15647.0 244.072647 56527.0 269.094269 4215.0 270.088989 36321.0 317.114319 2018473.0 360.120392 1116575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120666 PEPMASS=384.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N4-Anisoyl-2'-deoxycytidine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N=c2ccn(C3CC(O)C(CO)O3)c(O)n2)cc1 INCHI=InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24) INCHIAUX=ZASFNFUJGOZQBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120666 SCANS=18231 54.305889 2498.0 62.063091 2571.0 63.861969 2864.0 66.714104 2364.0 71.049568 2292.0 72.005867 2714.0 104.263687 3171.0 107.830467 2827.0 129.903488 2699.0 135.044098 3583.0 144.156067 2877.0 268.069092 3368708.0 286.08255 3773.0 384.116241 143123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120667 PEPMASS=406.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N4-Anisoyl-2'-deoxycytidine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)N=c2ccn(C3CC(O)C(CO)O3)c(O)n2)cc1 INCHI=InChI=1S/C17H19N3O6/c1-25-11-4-2-10(3-5-11)16(23)18-14-6-7-20(17(24)19-14)15-8-12(22)13(9-21)26-15/h2-7,12-13,15,21-22H,8-9H2,1H3,(H,18,19,23,24) INCHIAUX=ZASFNFUJGOZQBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120667 SCANS=18232 66.034576 17708.0 69.598061 2414.0 75.415771 2182.0 82.397408 2616.0 91.030128 16584.0 97.398903 2073.0 118.649513 2822.0 150.327927 2995.0 199.050812 3369.0 207.92308 9892.0 211.0522 4556.0 227.082352 30986.0 274.893066 12068.0 303.418732 4169.0 310.915497 2622.0 317.11441 49627.0 338.860352 3084.0 360.120636 178958.0 402.939392 2516.0 418.697327 2797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120668 PEPMASS=389.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quassin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(C)C2CC3OC(=O)CC4C(C)=C(OC)C(=O)C(C2(C)C1=O)C34C INCHI=InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 INCHIAUX=IOSXSVZRTUWBHC-LBTVDEKVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120668 SCANS=18233 50.634319 2750.0 55.05444 5815.0 59.049129 13458.0 63.413609 2931.0 63.417679 2940.0 65.038757 4762.0 67.054604 34608.0 69.033539 7154.0 71.04908 3884.0 75.930573 3522.0 79.054283 23828.0 81.033249 3126.0 81.069672 5008.0 83.049026 3693.0 85.064697 5692.0 91.054222 73599.0 93.069923 46165.0 94.807877 3122.0 95.048492 19539.0 95.0849 14457.0 100.115807 3030.0 103.053703 5187.0 105.069717 65734.0 107.048424 4855.0 107.085403 42434.0 109.06398 13803.0 111.079857 5890.0 115.053299 15990.0 116.06263 3264.0 117.069717 125766.0 119.085541 33389.0 121.055183 4025.0 121.064583 102351.0 122.072067 4046.0 123.079514 13588.0 125.095268 18960.0 127.074768 19746.0 128.0616 22290.0 129.069061 14634.0 130.077133 6039.0 131.085342 75954.0 133.064316 14577.0 133.100952 45317.0 134.072006 4335.0 135.069992 3426.0 135.080276 72494.0 137.058685 5758.0 137.096329 21990.0 139.074539 6647.0 139.110825 6471.0 141.06897 12187.0 141.0905 13028.0 142.077087 5197.0 143.085464 52587.0 144.056274 5000.0 145.064636 352704.0 145.100372 15425.0 146.071732 6935.0 147.043549 5718.0 147.079971 33707.0 149.059494 26348.0 149.095764 33214.0 151.075684 23840.0 151.110245 3162.0 153.068924 4991.0 153.090973 39700.0 155.084122 5691.0 158.07193 12268.0 159.080368 168286.0 160.087662 7499.0 161.058655 13946.0 161.095932 44939.0 162.067261 54055.0 163.075241 411417.0 165.090805 102628.0 167.08429 3432.0 167.106049 19956.0 168.09259 17476.0 171.080215 206944.0 173.096176 36837.0 175.074234 21161.0 175.111832 36338.0 176.08287 5007.0 177.090805 387376.0 178.098328 15045.0 179.085693 4778.0 179.106033 5263.0 181.084198 6265.0 181.10054 15662.0 183.079346 3824.0 183.116318 34970.0 185.095245 19115.0 186.103455 3897.0 187.074738 7514.0 187.11116 3987.0 188.082901 31807.0 189.090408 32611.0 190.0616 5468.0 190.095886 5507.0 191.071579 21374.0 191.106308 148013.0 193.102432 10169.0 193.121796 139245.0 194.05661 6758.0 194.108994 6882.0 195.080353 5877.0 195.09993 7014.0 195.117065 13905.0 197.094635 7102.0 199.11145 23492.0 201.089645 5319.0 203.088364 9514.0 203.106277 182156.0 204.076477 3491.0 205.084457 23355.0 207.116196 5628.0 208.072678 325204.0 208.12262 14913.0 209.079559 149489.0 209.131332 20883.0 209.847656 6609.0 210.103775 4261.0 211.075653 3448.0 211.111694 11492.0 213.090942 5906.0 213.126053 5878.0 217.084778 24689.0 217.121277 5040.0 219.099854 6132.0 221.096161 10495.0 222.105545 23755.0 223.095673 993736.0 223.147278 19901.0 225.089447 13021.0 225.124786 4349.0 227.105896 7561.0 231.100662 14290.0 233.080063 3818.0 233.133072 8233.0 236.11908 37962.0 237.110168 191811.0 238.134186 22548.0 239.106079 18132.0 239.138184 3685.0 241.121307 7538.0 247.09462 23319.0 249.11171 182766.0 251.11084 7132.0 251.142197 60188.0 253.121674 17726.0 255.138077 15771.0 261.127472 6360.0 264.113953 12304.0 265.121399 18743.0 267.100067 6589.0 269.118225 6260.0 269.152679 20620.0 279.136871 18993.0 281.116516 6325.0 281.151031 5449.0 282.123108 5871.0 283.134125 6318.0 283.167786 35533.0 293.153564 5849.0 297.147797 58876.0 299.12616 6128.0 301.143707 6406.0 301.17923 28215.0 311.163574 51512.0 313.178986 7174.0 315.158447 4479.0 325.141571 24959.0 325.181091 11919.0 329.174469 76135.0 339.156891 17034.0 343.189545 120383.0 357.168884 74357.0 371.184418 17113.0 389.195129 387412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120669 PEPMASS=411.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quassin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC(C)C2CC3OC(=O)CC4C(C)=C(OC)C(=O)C(C2(C)C1=O)C34C INCHI=InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13+,15-,19+,21-,22+/m1/s1 INCHIAUX=IOSXSVZRTUWBHC-LBTVDEKVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120669 SCANS=18234 52.831959 2611.0 55.177731 2956.0 71.309563 2796.0 73.956673 3188.0 82.400467 3793.0 83.633926 3013.0 118.658348 3140.0 157.314377 3297.0 309.144867 6948.0 337.139862 52488.0 365.226196 3491.0 381.128723 3822.0 396.154205 5259.0 411.176971 6461838.0 429.187439 193372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120670 PEPMASS=306.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Atropine-N-oxideHCl CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?,18? INCHIAUX=HGWPFSBHDACWNL-LZYIFBDPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120670 SCANS=18235 52.146221 2346.0 53.03899 9196.0 56.049789 3891.0 60.044689 11079.0 62.678581 2391.0 62.784592 2431.0 66.358948 2187.0 67.054573 22506.0 70.065483 4009.0 70.501549 2227.0 72.044617 14618.0 74.069672 2261.0 79.054337 10604.0 81.070007 4832.0 82.065468 28506.0 83.072937 15172.0 86.059677 2730.0 91.054314 46055.0 93.070007 217057.0 94.065163 29064.0 95.085518 28318.0 96.080872 9612.0 103.054001 10221.0 107.072746 15164.0 108.080597 10245.0 121.064728 19750.0 122.096313 4071.0 123.104408 9298.0 124.111954 83938.0 140.106934 279135.0 141.113663 2813.0 158.117523 5012.0 211.158432 2475.0 273.422272 2628.0 306.169464 546226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120671 PEPMASS=611.333 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Atropine-N-oxideHCl CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2 INCHI=InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?,18? INCHIAUX=HGWPFSBHDACWNL-LZYIFBDPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120671 SCANS=18236 53.039089 13135.0 57.995361 2980.0 60.044769 3780.0 63.42931 3062.0 67.054573 23358.0 72.044739 5101.0 76.955048 3282.0 79.054413 4185.0 81.057373 12678.0 82.065399 274692.0 83.073212 251822.0 84.0811 4297.0 91.054398 40177.0 93.070007 286870.0 94.065224 74933.0 95.073227 30247.0 95.085457 22406.0 96.080727 31745.0 103.054482 7326.0 107.072861 5458.0 108.080521 13246.0 121.064758 35779.0 122.096153 25520.0 123.104248 96450.0 124.112083 870933.0 140.106964 867051.0 147.12059 3132.0 158.117432 6217.0 169.413956 3205.0 272.164825 7992.0 288.158447 5183.0 289.166565 35824.0 306.169525 2460536.0 611.333191 24582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120672 PEPMASS=513.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-phenyl-3-phenylcarbonyloxy-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-diox achromen-4-yl benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 INCHI=InChI=1S/C28H26O8/c1-31-28-24(35-26(30)19-13-7-3-8-14-19)23(34-25(29)18-11-5-2-6-12-18)22-21(33-28)17-32-27(36-22)20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3 INCHIAUX=CGMUHSNJRXPSSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120672 SCANS=18237 53.039188 22458.0 60.643711 3003.0 69.033707 10560.0 71.049309 6817.0 74.401543 2851.0 77.774132 2698.0 81.033737 124390.0 85.065033 6006.0 91.054367 50302.0 92.372192 3396.0 104.280579 3761.0 105.033478 183079.0 109.028191 16633.0 111.044083 14961.0 113.059464 4266.0 121.064713 68397.0 136.206863 3663.0 140.056259 3040.0 141.054611 12399.0 171.74176 2880.0 201.537247 3043.0 210.610458 4002.0 263.090668 14266.0 369.131805 14697.0 391.11496 57036.0 513.151489 2952528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120673 PEPMASS=508.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-phenyl-3-phenylcarbonyloxy-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-diox achromen-4-yl benzoate CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 INCHI=InChI=1S/C28H26O8/c1-31-28-24(35-26(30)19-13-7-3-8-14-19)23(34-25(29)18-11-5-2-6-12-18)22-21(33-28)17-32-27(36-22)20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3 INCHIAUX=CGMUHSNJRXPSSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120673 SCANS=18238 51.02351 3598.0 53.03912 60745.0 66.596802 3056.0 73.950829 3164.0 81.033752 125130.0 83.748154 3284.0 90.976532 3719.0 91.05439 285541.0 92.375137 3224.0 95.049278 16583.0 104.28273 3909.0 105.033539 778100.0 106.065048 11039.0 107.603256 2833.0 109.028427 34287.0 113.058937 2905.0 121.064827 16800.0 141.054459 24134.0 149.059662 165779.0 201.054947 5924.0 231.064316 11236.0 263.090057 4037.0 348.339874 2920.0 353.101562 98160.0 385.128265 32416.0 397.713654 2886.0 459.145447 34403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120674 PEPMASS=384.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-{[4-(methylethoxy)phenyl]methyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O3S/c1-13(2)26-15-9-7-14(8-10-15)11-21-18(24)12-27-20-22-17-6-4-3-5-16(17)19(25)23-20/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23,25) INCHIAUX=ZQKLYOOSZMFMNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120674 SCANS=18239 51.02356 3580.0 53.039089 22059.0 54.807362 2919.0 56.42667 3382.0 73.576714 2609.0 77.03891 3797.0 79.054359 32426.0 82.38681 4670.0 95.049019 12238.0 105.032959 3087.0 106.762901 4582.0 107.049088 4753642.0 107.337418 3848.0 118.637077 3933.0 132.044327 496271.0 149.096024 1174381.0 150.054962 106308.0 191.027069 129077.0 219.022034 766595.0 280.32431 2968.0 384.080414 6723.0 384.135834 50050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120675 PEPMASS=382.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-{[4-(methylethoxy)phenyl]methyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O3S/c1-13(2)26-15-9-7-14(8-10-15)11-21-18(24)12-27-20-22-17-6-4-3-5-16(17)19(25)23-20/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23,25) INCHIAUX=ZQKLYOOSZMFMNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120675 SCANS=18240 57.97522 193820.0 59.812481 3151.0 60.97477 3270.0 65.642906 3341.0 72.975067 24083.0 73.949677 3356.0 90.752007 2888.0 92.368828 3359.0 93.034393 22735.0 102.034843 3428.0 116.037819 36859.0 117.045464 6718.0 118.029312 20606.0 120.045113 57199.0 123.73835 3003.0 132.032181 26943.0 145.040466 296338.0 151.119827 2934.0 157.957306 3114.0 159.043472 836125.0 160.051346 153426.0 161.035263 91522.0 170.036072 6660.0 172.051758 27298.0 176.004623 62415.0 176.022629 83315.0 177.012421 320631.0 189.012466 147466.0 189.031693 6599.0 189.103195 6367.0 190.01973 11904.0 190.037506 63449.0 191.028122 385806.0 199.038513 17278.0 208.756836 8841.0 217.007385 73867.0 231.02887 12832.0 249.066788 34310.0 250.064941 3445.0 264.077545 1718991.0 265.0849 68302.0 266.093201 4230.0 306.652924 3332.0 308.14032 2315318.0 348.13739 25797.0 382.122833 792474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120676 PEPMASS=406.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-{[4-(methylethoxy)phenyl]methyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)Oc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C20H21N3O3S/c1-13(2)26-15-9-7-14(8-10-15)11-21-18(24)12-27-20-22-17-6-4-3-5-16(17)19(25)23-20/h3-10,13H,11-12H2,1-2H3,(H,21,24)(H,22,23,25) INCHIAUX=ZQKLYOOSZMFMNN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120676 SCANS=18241 66.734322 3178.0 77.449142 2876.0 78.002487 3540.0 92.363022 4339.0 104.325684 2539.0 107.049118 383068.0 108.052971 2534.0 123.431839 3093.0 132.721405 2830.0 149.096329 13125.0 192.542038 2727.0 215.025085 3126.0 241.003815 243011.0 282.031006 4666.0 308.762878 2852.0 364.071686 6720.0 370.617004 3007.0 406.119049 3252580.0 408.244934 3381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120677 PEPMASS=326.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-benzylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1 INCHI=InChI=1S/C17H15N3O2S/c21-15(18-10-12-6-2-1-3-7-12)11-23-17-19-14-9-5-4-8-13(14)16(22)20-17/h1-9H,10-11H2,(H,18,21)(H,19,20,22) INCHIAUX=CHMIQKBMAHSAPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120677 SCANS=18242 51.02372 5421.0 55.94706 3797.0 63.23455 3206.0 65.039009 66837.0 65.450974 3968.0 74.727081 3493.0 77.034813 4245.0 77.039337 20399.0 79.054466 48586.0 81.034477 4173.0 82.303658 4261.0 82.392982 4087.0 91.054413 4134542.0 95.049133 19979.0 102.000748 4199.0 104.049377 91151.0 105.033531 58434.0 107.049057 107005.0 108.08078 1259662.0 118.643799 4393.0 120.044342 4812.0 120.081444 4060.0 129.045013 8165.0 132.044418 8971473.0 145.040298 20069.0 147.054962 15864.0 150.054962 2120294.0 156.226135 4269.0 160.062576 6826.0 162.001038 75128.0 177.064651 7118.0 179.027054 6928.0 191.027252 1950243.0 193.042786 24897.0 208.799561 12908.0 219.022171 7861006.0 236.862106 4863.0 247.107407 6496.0 264.080261 4688.0 289.460815 3922.0 305.575195 5369.0 309.06839 6122.0 326.095398 380400.0 335.958527 3842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120678 PEPMASS=324.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-benzylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1 INCHI=InChI=1S/C17H15N3O2S/c21-15(18-10-12-6-2-1-3-7-12)11-23-17-19-14-9-5-4-8-13(14)16(22)20-17/h1-9H,10-11H2,(H,18,21)(H,19,20,22) INCHIAUX=CHMIQKBMAHSAPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120678 SCANS=18243 57.975128 36890.0 63.772751 2342.0 71.932503 2383.0 72.975037 3265.0 84.04377 2262.0 92.389412 2764.0 104.29892 2472.0 116.037743 4060.0 131.061478 57504.0 145.04071 134325.0 157.991043 2713.0 159.043854 22427.0 161.035507 16245.0 172.051636 12878.0 176.004379 11481.0 177.012878 66045.0 189.013031 20783.0 190.038742 8417.0 191.028503 73550.0 194.715927 2794.0 205.198669 2638.0 209.966919 2966.0 217.007629 11946.0 233.070038 2399.0 248.082596 5672.0 250.098709 643858.0 324.081421 108870.0 337.294922 2658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120679 PEPMASS=348.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-benzylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1 INCHI=InChI=1S/C17H15N3O2S/c21-15(18-10-12-6-2-1-3-7-12)11-23-17-19-14-9-5-4-8-13(14)16(22)20-17/h1-9H,10-11H2,(H,18,21)(H,19,20,22) INCHIAUX=CHMIQKBMAHSAPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120679 SCANS=18244 60.530701 2795.0 66.734993 2852.0 74.492111 2423.0 117.682289 2533.0 126.197998 2326.0 131.959381 2508.0 202.03006 2992.0 215.026062 3204.0 241.003845 159973.0 274.094574 5998.0 277.07663 2733.0 283.827881 2306.0 348.077423 1903179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120680 PEPMASS=400.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-methyl-5-oxo(1,2-diaz olinyl)]-4-methyl-1,3-thiazole-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N2N=C(C)C(=Cc3ccc4c(c3)OCO4)C2=O)nc1C INCHI=InChI=1S/C19H17N3O5S/c1-4-25-18(24)16-11(3)20-19(28-16)22-17(23)13(10(2)21-22)7-12-5-6-14-15(8-12)27-9-26-14/h5-8H,4,9H2,1-3H3/b13-7+ INCHIAUX=PIEIRMCQWOGXLE-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120680 SCANS=18245 54.034248 45879.0 58.995258 79528.0 59.99073 14800.0 64.084976 11677.0 65.039017 10724.0 67.018143 40731.0 67.029312 60844.0 68.99749 11704.0 70.995377 24361.0 73.010933 76297.0 74.006126 104157.0 79.05442 14130.0 81.0448 11486.0 85.028412 96255.0 86.006073 86034.0 86.98996 57333.0 89.032761 16972.0 89.038612 274186.0 89.976837 16969.0 91.008293 10022.0 91.054367 101252.0 92.377823 15157.0 93.120232 11131.0 95.990143 14945.0 99.001244 24125.0 99.013107 12862.0 101.016708 380896.0 102.000397 60492.0 102.062889 10144.0 103.0541 74672.0 104.049156 26677.0 106.052383 53950.0 107.049057 13084.0 111.001053 232364.0 111.984818 59874.0 112.021797 11894.0 113.016747 92545.0 114.000557 93123.0 114.984688 50415.0 115.054092 262895.0 116.061821 13135.0 117.033401 347811.0 118.064392 17244.0 119.048981 58238.0 121.028267 18842.0 122.036049 120806.0 123.0439 19425.0 127.031822 21068.0 128.04921 79000.0 129.000519 22806.0 129.01152 765478.0 129.995529 1331407.0 130.065002 150371.0 131.048965 21027.0 132.043869 20443.0 132.080704 12542.0 135.043869 626468.0 137.016418 174851.0 138.995911 134184.0 139.032257 718398.0 141.011429 206876.0 143.027313 19908.0 143.049042 159691.0 144.011322 20905.0 144.05661 19319.0 145.015213 24927.0 145.028168 778587.0 145.049362 21306.0 145.063965 17125.0 146.036484 45784.0 146.059601 68187.0 147.04364 257599.0 148.003937 12124.0 148.038498 27048.0 150.041763 10352.0 150.054291 78335.0 152.027695 13634.0 153.047714 27009.0 154.042908 53804.0 155.060577 25093.0 156.044113 123014.0 157.006363 1011854.0 157.05217 13917.0 157.990265 254788.0 158.059845 272116.0 158.998413 14033.0 159.021469 20905.0 159.04332 104684.0 160.038986 998206.0 160.075668 100236.0 162.054932 16809.0 163.038712 413460.0 164.07074 13140.0 165.012177 43924.0 165.50061 11721.0 169.006226 16147.0 171.022247 60197.0 172.038605 60232.0 172.052765 25803.0 173.0242 103299.0 173.059525 1594697.0 174.034485 12117.0 174.053253 19753.0 174.068375 19128.0 175.038681 5737695.0 176.06929 16284.0 180.022781 25877.0 181.00621 16343.0 183.022003 3938718.0 184.017853 19885.0 185.00116 2015270.0 186.054581 737672.0 187.016968 180407.0 187.036148 17750.0 187.062546 46013.0 188.070236 4038241.0 190.049484 25121.0 196.039108 69205.0 197.038025 48837.0 198.032852 1668814.0 199.038269 146784.0 201.029877 18616.0 201.047791 59820.0 201.065826 22590.0 204.065018 306315.0 209.001236 240483.0 211.052536 44646.0 213.065079 43080.0 214.0495 261001.0 216.064789 382518.0 218.026031 56351.0 225.046082 16359.0 226.072968 19065.0 227.025513 18868.0 229.042038 50812.0 231.07663 48160.0 245.037109 601781.0 246.021561 42749.0 247.053314 18031.0 250.027939 182748.0 251.83165 15648.0 253.919128 11425.0 256.105652 19746.0 257.03772 21459.0 258.056396 16834.0 259.05246 76878.0 265.084564 16278.0 266.091064 24632.0 267.099701 91217.0 268.054291 16440.0 269.037079 393177.0 271.052032 16385.0 273.031982 616934.0 275.049286 44181.0 276.032654 74236.0 285.03363 17664.0 286.064697 89913.0 287.047485 26493.0 289.026764 60889.0 291.042786 407925.0 292.068481 17896.0 296.045898 12940.0 297.029572 139138.0 298.063507 25562.0 299.047821 20650.0 303.006653 21632.0 303.042633 314640.0 314.058197 69288.0 326.05954 24975.0 327.040375 24649.0 328.074036 256089.0 329.058594 53858.0 341.022797 71449.0 342.053528 167334.0 344.068756 188520.0 354.054199 78208.0 372.063904 10342377.0 400.095184 22481128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120681 PEPMASS=422.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-methyl-5-oxo(1,2-diaz olinyl)]-4-methyl-1,3-thiazole-5-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N2N=C(C)C(=Cc3ccc4c(c3)OCO4)C2=O)nc1C INCHI=InChI=1S/C19H17N3O5S/c1-4-25-18(24)16-11(3)20-19(28-16)22-17(23)13(10(2)21-22)7-12-5-6-14-15(8-12)27-9-26-14/h5-8H,4,9H2,1-3H3/b13-7+ INCHIAUX=PIEIRMCQWOGXLE-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120681 SCANS=18246 57.71862 3247.0 78.269287 2885.0 80.947952 3882.0 82.39653 3945.0 88.804741 2971.0 91.054108 13311.0 91.426338 2853.0 92.057457 2666.0 92.937119 2879.0 101.027908 2969.0 114.641273 3099.0 157.634201 3095.0 212.097839 2824.0 349.050171 3522.0 394.046112 70352.0 419.833832 6318.0 422.077087 5921268.0 424.338318 5597.0 440.088379 5849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120682 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120682 SCANS=18247 50.373798 3578.0 57.03397 20694.0 59.013302 7148.0 63.023499 18446.0 65.002861 143018.0 66.768837 4241.0 71.01358 9895.0 80.026291 18722.0 80.511017 4990.0 82.406303 4526.0 82.867027 3655.0 83.0084 4354.0 83.013702 129123.0 95.013603 20806.0 104.295128 4577.0 107.013847 322404.0 108.021713 161298.0 109.029358 6047.0 119.013733 4922.0 121.029411 18085.0 123.00882 49807.0 124.016609 50902.0 125.024353 228359.0 131.013794 19735.0 132.021149 5185.0 133.029083 19967.0 134.037384 572404.0 135.008713 8732.0 135.045105 166995.0 136.016708 194232.0 136.22142 4736.0 137.024994 30265.0 146.037979 5695.0 149.023987 18287.0 149.060852 97978.0 149.995926 5767.0 150.031952 6559.0 151.003723 943636.0 152.011429 35627.0 158.03746 106074.0 160.016663 41469.0 161.024384 32957.0 163.003723 33553.0 164.011612 440087.0 165.019241 27649.0 168.005203 5175.0 169.015259 13551.0 171.045471 16498.0 172.05275 26269.0 173.024414 23469.0 173.061127 45060.0 174.032364 324452.0 175.003723 112129.0 175.039566 39782.0 176.048248 33094.0 177.019424 69021.0 183.044876 5879.0 185.025009 37849.0 185.060043 15153.0 186.068665 18121.0 187.040421 52491.0 188.048096 35547.0 189.01973 4970.0 189.055267 5200.0 191.071869 44144.0 193.014465 6512.0 196.00148 1134023.0 197.060028 8745.0 198.032471 41193.0 199.040207 331371.0 200.011978 25440.0 200.048019 141016.0 201.019531 336172.0 202.027802 61337.0 203.034805 7721.0 204.044556 5529.0 207.542847 30541.0 211.040329 16166.0 212.047958 5105.0 213.056122 53073.0 214.027725 6358.0 214.063828 117075.0 215.035309 169551.0 215.070984 36701.0 216.042755 66378.0 217.050781 46442.0 218.05899 23565.0 219.030029 4760.0 220.00145 20805.0 224.047623 47393.0 225.055847 24601.0 227.035049 88638.0 229.05394 4305.0 230.058853 20408.0 233.082458 30020.0 239.035629 9199.0 240.042725 75110.0 241.050919 160298.0 242.058731 448319.0 243.029922 15302.0 244.03746 7882.0 253.050079 4979.0 257.046417 30159.0 257.082214 134681.0 258.053406 116756.0 259.05896 8390.0 267.029816 15842.0 268.038055 75717.0 269.048492 14099.0 271.060303 4111.0 281.046509 6623.0 282.053711 9800.0 283.061646 57818.0 284.031952 23096.0 285.040131 118376.0 286.04837 345001.0 292.03714 5570.0 299.057953 31315.0 300.060516 9382.0 301.071991 4983198.0 309.040253 6877.0 310.04837 21311.0 311.057129 6093.0 315.089874 9268.0 325.071899 224192.0 327.049622 8962.0 343.082275 94725.0 355.083893 17085.0 367.082825 9609.0 417.302063 4533.0 443.657715 4411.0 591.176147 4806.0 609.183167 645484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120683 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120683 SCANS=18248 50.824841 3299.0 57.033909 5840.0 65.002876 47400.0 65.0597 3332.0 68.269112 3205.0 80.026329 6413.0 83.013733 47452.0 90.908081 3535.0 92.375542 3854.0 95.013443 4918.0 104.286919 5084.0 107.013847 107099.0 108.021927 53233.0 111.008087 3064.0 118.650787 4095.0 121.029442 3912.0 123.008423 16983.0 124.016441 13981.0 125.024307 80344.0 131.013596 5857.0 134.037308 224389.0 135.044983 54407.0 136.016418 64641.0 136.209793 4785.0 149.060669 30939.0 149.529663 3359.0 150.031784 4477.0 151.003647 363669.0 152.011322 14054.0 153.667236 3318.0 157.965317 3717.0 158.037384 42986.0 160.015823 15471.0 160.510803 3185.0 161.024597 4377.0 163.003036 7228.0 164.01152 136505.0 165.020187 5089.0 171.044113 3701.0 172.052917 7034.0 173.024231 14225.0 173.060287 16852.0 174.032074 124670.0 175.003784 36952.0 175.039581 16801.0 176.04805 7459.0 177.020218 25581.0 185.024078 14358.0 187.039566 23164.0 188.047424 14946.0 191.07103 13768.0 196.001358 402431.0 198.033325 6994.0 199.019058 4970.0 199.040039 117117.0 200.01268 3949.0 200.048309 52079.0 201.019653 127229.0 202.027115 29307.0 213.05603 24809.0 214.063568 38503.0 215.035172 58350.0 215.071533 15757.0 216.042221 18256.0 217.050552 20023.0 219.999863 5499.0 224.047562 13550.0 225.055923 4406.0 227.034653 37850.0 230.058517 5622.0 233.081223 6414.0 240.043411 26260.0 241.051346 57598.0 242.058685 156534.0 243.029114 4647.0 246.224014 3448.0 257.050079 8088.0 257.082153 53106.0 258.054077 39695.0 267.029053 5717.0 268.037567 30662.0 269.044312 3999.0 283.061615 21790.0 284.033295 7589.0 285.04007 44397.0 286.048279 132528.0 292.035278 4383.0 299.05658 17280.0 300.058838 7746.0 301.071869 1790277.0 310.048309 4384.0 315.080719 3602.0 325.071899 87795.0 327.050049 4702.0 343.082123 32054.0 367.082153 4810.0 506.269012 3794.0 609.1828 246888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120684 PEPMASS=633.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120684 SCANS=18249 66.73848 5031.0 70.358208 21152.0 71.0494 9566.0 75.149857 4204.0 84.873581 4409.0 85.028709 16986.0 92.371147 4701.0 118.637527 4264.0 153.018723 6410.0 169.047516 5087.0 173.853836 5723.0 175.000671 49061.0 185.043076 8591.0 207.726166 5189.0 209.972656 8558.0 217.011139 4775.0 227.052414 5853.0 247.021988 9352.0 319.04303 4319.0 325.06723 80325.0 331.099579 362556.0 337.051666 52691.0 346.350372 4817.0 373.113922 7614.0 478.612183 4874.0 483.109985 88161.0 487.12146 48430.0 493.751984 5286.0 629.086365 21973.0 633.178589 17761252.0 637.312134 21438.0 637.424927 6094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120685 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120685 SCANS=18250 53.03923 3655.0 54.733879 3522.0 55.018459 5286.0 55.054668 3789.0 57.033989 112229.0 59.04961 3748.0 60.71563 3553.0 61.028881 5914.0 67.018272 33075.0 68.997681 20062.0 69.033913 104080.0 71.013138 5061.0 71.049568 594974.0 73.028961 18787.0 75.044571 29045.0 81.033752 21168.0 83.049339 26375.0 85.028679 703709.0 87.044243 13781.0 89.03891 24203.0 91.054733 3654.0 91.233223 4225.0 92.369873 4821.0 95.049454 8587.0 97.028442 30255.0 99.04422 5907.0 104.27372 4609.0 107.04924 23033.0 109.028397 14936.0 111.007736 21231.0 111.043907 27561.0 117.033569 26181.0 119.049843 3954.0 121.028381 14353.0 123.043991 23408.0 125.023514 18666.0 125.059692 16754.0 127.038971 7225.0 129.01796 4466.0 129.054581 148929.0 135.043945 92515.0 137.059906 45495.0 145.028625 44009.0 145.049164 4921.0 147.044037 7595.0 147.065262 37266.0 149.023071 7855.0 149.059906 55113.0 151.0392 20412.0 151.075348 26418.0 153.01828 783592.0 163.038895 117670.0 165.018021 84037.0 171.028793 230263.0 175.038452 5797.0 175.074982 7242.0 177.018768 39874.0 177.054642 556623.0 179.034042 85639.0 183.029083 60085.0 189.018951 4695.0 191.034058 73302.0 195.028748 305613.0 199.038223 4155.0 201.054779 8836.0 203.033661 53472.0 207.02861 15888.0 209.043533 7349.0 212.406799 3322.0 213.038025 4765.0 217.05011 24283.0 219.028549 93278.0 219.065201 6937.0 221.044113 15704.0 231.029022 16267.0 233.04303 5021.0 245.044235 86990.0 249.037704 7609.0 261.038727 13277.0 263.05426 92074.0 281.065155 52366.0 285.074249 15351.0 286.046783 5384.0 287.052368 8431.0 297.059265 4141.0 301.06958 15131.0 302.074188 12868.0 303.085815 1075644.0 315.085541 38959.0 319.990021 4303.0 320.036591 3787.0 327.085846 27637.0 329.572296 4484.0 339.07489 3778.0 345.096252 132202.0 369.096558 110880.0 381.09433 6175.0 395.110748 33930.0 411.105133 15554.0 413.12207 148342.0 429.116455 20246.0 431.133026 56579.0 433.095093 3993.0 447.126068 32355.0 449.142883 60435.0 465.137146 35704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120686 PEPMASS=633.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120686 SCANS=18251 56.880539 3290.0 60.526539 3458.0 83.273323 3532.0 85.028229 4850.0 85.056633 3796.0 92.360443 4924.0 98.800591 3505.0 102.139214 3689.0 127.405006 3353.0 136.190857 4229.0 136.220032 3979.0 175.000732 33727.0 209.905426 4039.0 247.021957 5172.0 251.713638 3843.0 253.501526 4111.0 275.983185 4313.0 325.066711 39831.0 331.09964 165088.0 331.142609 7899.0 337.05191 29213.0 409.374695 3973.0 448.899139 3791.0 483.112579 27546.0 487.122803 20715.0 528.229858 4001.0 629.079529 8753.0 633.178345 8282617.0 637.315063 13013.0 637.752869 3901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120687 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120687 SCANS=18252 50.495708 2961.0 50.554699 3285.0 53.039268 4914.0 55.018391 4921.0 57.033951 112972.0 59.04966 4008.0 61.028931 5089.0 67.018272 28703.0 68.997368 24190.0 69.033852 103792.0 71.049477 620357.0 71.826012 3139.0 73.028717 16998.0 75.044228 26008.0 79.447182 2922.0 81.033783 19355.0 82.388069 4920.0 83.049217 24870.0 85.028587 710309.0 85.942711 3048.0 87.04406 13026.0 88.921463 3846.0 89.038742 17443.0 91.054207 5569.0 93.03318 3370.0 95.048981 8355.0 97.028427 21741.0 99.043961 7970.0 104.273064 5148.0 107.04879 20902.0 109.028412 18541.0 111.007477 16874.0 111.043808 30688.0 117.03344 32813.0 119.048866 6418.0 121.028168 14000.0 121.065399 4648.0 123.044159 17951.0 125.023132 20408.0 125.05957 7279.0 127.038857 17968.0 129.018204 4796.0 129.044113 7634.0 129.05452 152099.0 134.036087 5115.0 135.04393 87340.0 137.059662 45066.0 145.028183 51019.0 145.049072 5236.0 147.044586 5865.0 147.065308 43276.0 149.023163 7372.0 149.059555 55967.0 151.038467 20679.0 151.075089 26528.0 153.018158 820855.0 163.038742 119175.0 165.018066 76192.0 171.012146 7662.0 171.028595 185170.0 171.044861 7755.0 175.038895 5381.0 175.074463 4069.0 177.018921 40039.0 177.05452 549855.0 179.033844 86383.0 183.028244 45153.0 189.018158 6124.0 189.055054 3567.0 191.033875 71715.0 195.028625 284348.0 201.054459 16388.0 203.033844 38046.0 207.028519 7820.0 209.045105 5359.0 209.070328 7781.0 217.049026 28986.0 219.028625 82799.0 219.064224 10645.0 221.044052 19798.0 231.029022 16594.0 243.064957 4886.0 245.044342 79162.0 249.039246 4350.0 261.039246 20228.0 261.071198 5228.0 263.054779 99505.0 281.065491 51473.0 285.076111 14985.0 286.046844 5592.0 287.051941 8296.0 288.052338 4320.0 297.061584 5822.0 299.07489 5792.0 301.070007 7567.0 302.074249 4101.0 303.085815 1120514.0 315.087341 32778.0 327.086517 30043.0 345.09668 120379.0 369.096222 99529.0 381.0961 5253.0 395.111298 30338.0 399.104095 3618.0 407.095825 4244.0 411.105835 16389.0 413.122162 127060.0 428.089569 3774.0 429.116608 23231.0 431.13147 48587.0 447.126709 24786.0 449.144135 53759.0 465.136292 33794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120688 PEPMASS=645.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120688 SCANS=18253 63.663059 3761.0 64.857841 2860.0 65.002991 6717.0 66.743622 3071.0 66.747299 3415.0 68.746696 3630.0 80.98597 2909.0 82.400284 3779.0 83.013428 17084.0 83.828957 3376.0 92.38308 3242.0 101.164482 3225.0 107.013977 34373.0 108.021858 16795.0 125.024673 36333.0 134.037415 60238.0 135.045517 6637.0 136.016968 28598.0 146.961853 4348.0 149.060699 12220.0 151.003677 109465.0 158.037033 12690.0 160.016556 3529.0 164.011765 59064.0 173.024902 3602.0 173.061676 5327.0 174.032349 41264.0 175.00386 7744.0 177.018814 4270.0 185.024994 4986.0 188.047638 3159.0 191.070602 4853.0 196.001312 174201.0 199.039932 46954.0 200.048248 16843.0 201.019562 54627.0 202.027908 12543.0 213.057053 3930.0 214.063721 13170.0 215.035049 19441.0 215.072418 6195.0 216.043411 6236.0 227.034821 13526.0 240.042603 7348.0 241.050125 23647.0 242.058578 70516.0 245.054413 3203.0 257.082001 27418.0 258.054291 27722.0 268.037506 13478.0 283.059021 11520.0 285.040558 18034.0 286.048309 72589.0 299.056122 4552.0 301.071869 887654.0 325.07312 12376.0 357.258026 3136.0 433.461761 3729.0 524.003906 3855.0 609.182739 307686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120689 PEPMASS=645.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hesperidin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3 INCHIAUX=QUQPHWDTPGMPEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120689 SCANS=18254 53.182869 2641.0 55.066051 3194.0 65.002777 4938.0 80.713203 2933.0 83.013786 4961.0 87.1978 3328.0 97.743019 3181.0 99.062561 2966.0 107.013962 19793.0 108.021797 5961.0 124.434158 2859.0 125.024353 25274.0 134.037659 34533.0 136.016769 13909.0 136.203842 3136.0 143.649765 2982.0 149.060532 7083.0 151.003769 65210.0 158.03746 7057.0 160.700729 2961.0 164.011673 34658.0 167.044434 2757.0 173.059967 3725.0 174.032516 21648.0 187.039062 3820.0 193.446533 2706.0 196.001373 87653.0 198.032059 3146.0 199.040482 27464.0 200.048416 12918.0 201.019592 27459.0 214.063751 5284.0 215.034866 6093.0 216.042618 3452.0 217.0513 5922.0 227.03392 5596.0 241.051132 13737.0 242.058731 38624.0 257.082611 18427.0 258.053802 6668.0 268.03656 11738.0 272.396759 3086.0 283.058624 4045.0 285.041107 6269.0 286.048767 44540.0 301.071808 510137.0 304.916016 4183.0 355.46521 3678.0 363.624146 3573.0 609.183044 187533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120690 PEPMASS=370.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cryptopine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3 INCHI=InChI=1S/C21H23NO5/c1-22-7-6-14-9-19(24-2)20(25-3)10-15(14)17(23)8-13-4-5-18-21(16(13)11-22)27-12-26-18/h4-5,9-10H,6-8,11-12H2,1-3H3 INCHIAUX=XPOJSWHIKCNLEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120690 SCANS=18255 58.065571 83145.0 65.039017 7954.0 65.54248 4036.0 67.054718 4128.0 67.214058 4775.0 75.044357 14901.0 79.054459 91444.0 82.393631 5667.0 89.854012 3839.0 91.054222 85671.0 91.060081 5796.0 93.070061 24623.0 95.049217 7993.0 103.054138 57274.0 105.033867 4244.0 105.069862 133593.0 107.049011 223905.0 107.057343 7832.0 108.056374 5058.0 109.064552 37973.0 113.69976 4302.0 115.054008 9648.0 117.069633 9569.0 118.041367 21861.0 118.065002 9371.0 119.04895 66898.0 120.056747 20970.0 121.064728 53517.0 123.080917 5119.0 125.059921 10097.0 131.049362 32311.0 132.05687 6029.0 133.06488 137639.0 134.07251 73528.0 134.096405 20418.0 135.043915 329738.0 135.080139 52621.0 136.051727 17899.0 137.05983 9083.0 138.06752 4483.0 143.049255 17058.0 144.080261 5952.0 145.064545 26935.0 146.059906 38790.0 146.071426 11414.0 147.043991 255847.0 147.066772 58094.0 148.052017 6007.0 148.07576 17489.0 149.059601 879318.0 150.067444 500494.0 151.075195 192783.0 152.08255 4481.0 155.529297 4761.0 159.044357 23570.0 160.051651 27248.0 160.075516 161797.0 161.059555 8192.0 161.083221 113316.0 162.09111 215067.0 163.038818 105576.0 163.075455 34106.0 163.098526 17568.0 165.055557 204414.0 165.090881 1413632.0 173.059601 60371.0 174.052902 8028.0 174.068817 30752.0 174.090698 37370.0 175.03891 253685.0 175.07547 90586.0 175.099426 51955.0 176.071014 53710.0 176.107224 5929.0 177.05423 18337.0 177.076935 3860.0 177.091156 47621.0 178.086456 114963.0 179.070496 34865.0 179.091919 6052.0 181.064835 7146.0 185.060135 5702.0 188.070053 210958.0 189.077332 154776.0 190.08606 2658506.0 191.091522 8175.0 192.102676 43293.0 193.10965 155897.0 194.072922 7674.0 194.117142 120545.0 195.079865 44611.0 200.069656 4871.0 202.080811 9027.0 203.068863 18726.0 203.085892 20968.0 204.101746 3489369.0 205.064346 22966.0 205.109512 1031132.0 206.079086 26650.0 206.117294 133947.0 207.079285 44796.0 208.089035 4839.0 208.13295 8506.0 209.060501 8652.0 209.095444 74293.0 210.066666 5439.0 210.103958 27864.0 211.075958 6113.0 217.064545 18882.0 218.073181 19630.0 219.057953 6594.0 219.080338 144706.0 220.087952 114919.0 221.094788 59495.0 222.06839 9561.0 222.112427 381232.0 223.074921 52113.0 225.090668 183499.0 226.099091 25044.0 231.079727 29188.0 232.087997 140961.0 233.057739 31953.0 233.095642 20177.0 234.067337 17986.0 234.103622 8081.0 235.07486 51291.0 236.082718 22556.0 237.053772 7341.0 237.090439 92868.0 238.098953 83121.0 239.069458 7328.0 239.106766 18304.0 241.122086 55570.0 245.055908 5170.0 246.066803 6702.0 247.074738 113362.0 248.082733 268665.0 249.090622 87201.0 250.065979 5803.0 250.098389 98795.0 251.070435 36348.0 251.106216 96341.0 252.077499 132874.0 253.054672 9840.0 253.0858 131842.0 253.12178 118726.0 254.094574 7377.0 259.075592 26975.0 260.082916 118911.0 261.054688 16633.0 261.090759 25220.0 262.061554 10096.0 262.098083 20571.0 263.070679 83505.0 263.10556 444453.0 264.076965 22246.0 265.085571 105231.0 265.121094 24334.0 266.093323 53875.0 267.06842 12967.0 267.10141 43491.0 268.073151 45072.0 268.104004 7407.0 269.118317 24106.0 275.068542 67590.0 276.077332 97139.0 276.105743 4841.0 277.086639 47842.0 278.091766 158254.0 279.064545 14894.0 279.100189 83059.0 280.074554 8060.0 280.108734 122319.0 281.080231 33212.0 281.116943 97859.0 282.088715 43477.0 283.095642 120067.0 289.084106 57906.0 290.092682 160763.0 290.125977 6788.0 291.06778 16988.0 291.100586 429478.0 292.106598 42256.0 293.080231 53778.0 293.111389 8283.0 294.087341 21152.0 294.117188 6819.0 294.148987 21439.0 295.097473 34371.0 296.103668 42627.0 297.112213 5948.0 299.128937 32617.0 305.109467 6840.0 306.083099 26816.0 306.112335 63299.0 307.091461 10031.0 308.101685 95490.0 309.077057 6555.0 309.111877 70771.0 311.127197 89924.0 318.113129 9418.0 320.091553 16113.0 320.128082 154884.0 321.107635 40008.0 321.138275 39784.0 322.106781 64147.0 323.128204 6164.0 324.097412 25731.0 327.12149 8419.0 334.10733 58176.0 336.121948 227126.0 337.129639 39809.0 339.121704 68247.0 350.14151 34823.0 352.154144 129826.0 354.129272 6266.0 355.142303 18764.0 368.325134 6168.0 370.164276 8885209.0 372.017273 7121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120691 PEPMASS=259.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(2-thienyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccs1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C14H10O3S/c15-12(5-4-11-2-1-7-18-11)10-3-6-13-14(8-10)17-9-16-13/h1-8H,9H2/b5-4+ INCHIAUX=SLFHNYISGYKFCO-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120691 SCANS=18256 51.132839 2493.0 52.044331 2306.0 53.00272 3261.0 53.309799 2343.0 60.365749 2356.0 62.47403 2244.0 64.591751 2695.0 65.038872 50665.0 68.997253 5155.0 73.957527 2680.0 95.227501 2648.0 109.010521 869256.0 117.033157 2403.0 129.069809 5241.0 133.960449 2772.0 137.005417 1932846.0 149.023056 147538.0 149.033401 5795.0 173.04184 13966.0 175.038589 17724.0 198.065323 3837.0 201.037018 23372.0 229.030777 22760.0 259.041748 869907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120692 PEPMASS=293.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-(3-methylbutyl)-N-[2-(4-methylphenoxy)ethyl]ethane-1,2-diamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCNC(=O)C(=O)NCCC(C)C)cc1 INCHI=InChI=1S/C16H24N2O3/c1-12(2)8-9-17-15(19)16(20)18-10-11-21-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,17,19)(H,18,20) INCHIAUX=NRLYXUSZNSYAJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120692 SCANS=18257 50.37582 2328.0 55.987438 2483.0 60.47477 2174.0 62.63504 2529.0 69.070267 10442.0 70.029129 3259.0 71.085854 24670.0 72.044678 760336.0 80.568787 2164.0 82.432159 2277.0 88.112381 2814.0 107.085426 4202.0 115.049957 66083.0 118.704323 2442.0 124.814713 2476.0 125.275238 2465.0 127.777367 2510.0 135.079803 21843.0 152.10704 4820.0 158.481659 3223.0 162.091339 4127.0 164.273544 2521.0 185.128113 983279.0 223.923294 2267.0 235.531952 2755.0 293.184021 45921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120693 PEPMASS=315.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-(3-methylbutyl)-N-[2-(4-methylphenoxy)ethyl]ethane-1,2-diamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCNC(=O)C(=O)NCCC(C)C)cc1 INCHI=InChI=1S/C16H24N2O3/c1-12(2)8-9-17-15(19)16(20)18-10-11-21-14-6-4-13(3)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,17,19)(H,18,20) INCHIAUX=NRLYXUSZNSYAJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120693 SCANS=18258 52.116749 2203.0 53.017208 2248.0 58.86932 2238.0 71.0858 2924.0 92.423813 2906.0 104.334183 2300.0 124.577713 2636.0 135.080322 3122.0 139.075531 2552.0 147.885742 2343.0 151.038498 2960.0 155.069946 5336.0 156.073761 5441.0 165.054947 18673.0 165.99234 2510.0 166.058197 16944.0 174.001968 2325.0 185.127899 5126.0 207.110184 10838.0 247.102539 4766.0 257.058228 3702.0 278.019592 2323.0 315.106812 37913.0 315.167084 298271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120694 PEPMASS=399.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(2-hydroxyethyl)piperazinyl]-N-[6-(methylsulfonyl)benzothiazol-2-yl]aceta mide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCN(CCO)CC3)sc2c1 INCHI=InChI=1S/C16H22N4O4S2/c1-26(23,24)12-2-3-13-14(10-12)25-16(17-13)18-15(22)11-20-6-4-19(5-7-20)8-9-21/h2-3,10,21H,4-9,11H2,1H3,(H,17,18,22) INCHIAUX=BGKTXLVMUADCRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120694 SCANS=18259 51.97871 6637.0 56.04987 250613.0 57.057812 11599.0 58.065552 359410.0 68.049599 28234.0 69.033867 11788.0 70.065407 7346860.0 72.044563 92019.0 72.080978 108800.0 82.065323 179174.0 83.060677 84314.0 84.080963 48890.0 85.075912 8105.0 86.060303 130759.0 88.075439 12339.0 94.065353 11848.0 97.076019 345731.0 98.083794 5002447.0 99.09182 71812.0 100.075577 6900555.0 112.075218 23460.0 112.099411 179622.0 113.107147 559853.0 125.106979 38147.0 128.094147 641606.0 141.102219 71109.0 142.108856 8562.0 143.117661 12907006.0 154.665726 7940.0 171.112396 1283500.0 182.013412 34837.0 229.009399 247891.0 241.008942 38084.0 320.131653 13669.0 335.502594 6924.0 399.114502 7956390.0 400.210907 6665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120695 PEPMASS=397.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(2-hydroxyethyl)piperazinyl]-N-[6-(methylsulfonyl)benzothiazol-2-yl]aceta mide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCN(CCO)CC3)sc2c1 INCHI=InChI=1S/C16H22N4O4S2/c1-26(23,24)12-2-3-13-14(10-12)25-16(17-13)18-15(22)11-20-6-4-19(5-7-20)8-9-21/h2-3,10,21H,4-9,11H2,1H3,(H,17,18,22) INCHIAUX=BGKTXLVMUADCRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120695 SCANS=18260 56.457729 2508.0 57.975311 9583.0 60.13636 2521.0 73.971336 2592.0 78.985847 4264.0 79.957527 24751.0 86.285843 2643.0 91.030167 6370.0 119.025146 20019.0 129.320938 2733.0 135.00206 2769.0 136.022812 3953.0 138.985413 2550.0 143.551208 2496.0 147.020309 64350.0 148.01033 30340.0 149.017487 16387.0 150.997391 64184.0 162.997482 19214.0 164.005234 62383.0 178.991837 10988.0 180.000061 10471.0 190.990662 3074.0 199.984711 11279.0 203.73494 2559.0 211.120346 3710.0 211.971603 4238.0 218.038376 2809.0 219.449509 3184.0 225.987808 98233.0 226.99585 905660.0 321.104248 6087.0 350.106323 19207.0 397.101349 625428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120696 PEPMASS=421.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(2-hydroxyethyl)piperazinyl]-N-[6-(methylsulfonyl)benzothiazol-2-yl]aceta mide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)c1ccc2nc(N=C(O)CN3CCN(CCO)CC3)sc2c1 INCHI=InChI=1S/C16H22N4O4S2/c1-26(23,24)12-2-3-13-14(10-12)25-16(17-13)18-15(22)11-20-6-4-19(5-7-20)8-9-21/h2-3,10,21H,4-9,11H2,1H3,(H,17,18,22) INCHIAUX=BGKTXLVMUADCRT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120696 SCANS=18261 55.170631 3026.0 66.379204 2711.0 67.558578 2197.0 73.967537 2929.0 74.635536 2638.0 82.413643 2633.0 84.959633 2764.0 87.516037 2289.0 92.394043 3016.0 104.303841 2623.0 106.90493 2549.0 118.032288 2383.0 134.388306 2637.0 211.46109 2167.0 316.145874 2688.0 415.227081 2985.0 421.096405 462981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120697 PEPMASS=374.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2c(OC)c(OC)cc3c2C(=O)OC3)cc1OC INCHI=InChI=1S/C19H19NO7/c1-23-12-6-5-10(7-13(12)24-2)18(21)20-16-15-11(9-27-19(15)22)8-14(25-3)17(16)26-4/h5-8H,9H2,1-4H3,(H,20,21) INCHIAUX=XNEFJIBAXHRUDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120697 SCANS=18262 50.01548 2941.0 51.02335 13945.0 53.03904 109562.0 55.018108 15122.0 65.038963 27695.0 66.04673 76839.0 67.054512 3601.0 68.025681 3729.0 68.997383 27642.0 69.033836 22231.0 75.044159 5189.0 75.269089 2852.0 77.038834 22272.0 78.046432 3708.0 79.018097 10519.0 79.054443 246090.0 81.033524 19652.0 81.070023 60496.0 82.041359 13627.0 83.049187 12907.0 85.028557 4258.0 91.054169 13929.0 92.025833 22906.0 92.366478 4122.0 94.041344 156478.0 95.012672 6625.0 95.049133 41520.0 97.028099 4737.0 98.036102 43687.0 105.033249 28962.0 105.044456 6860.0 107.012352 11131.0 107.049026 23313.0 109.028313 66613.0 109.064629 150523.0 111.007637 30032.0 113.059723 4728.0 118.116318 2823.0 121.028084 23454.0 122.036041 185132.0 126.021347 5289.0 126.030952 84575.0 135.044632 6754.0 136.192734 4242.0 137.023041 11966.0 137.059738 13882.0 141.054947 28718.0 154.025696 16394.0 155.070053 146914.0 164.505844 3154.0 165.054382 4219820.0 165.60614 4176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120698 PEPMASS=396.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2c(OC)c(OC)cc3c2C(=O)OC3)cc1OC INCHI=InChI=1S/C19H19NO7/c1-23-12-6-5-10(7-13(12)24-2)18(21)20-16-15-11(9-27-19(15)22)8-14(25-3)17(16)26-4/h5-8H,9H2,1-4H3,(H,20,21) INCHIAUX=XNEFJIBAXHRUDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120698 SCANS=18263 50.314831 2206.0 50.353569 2546.0 52.942348 3007.0 53.085079 2423.0 77.548721 2868.0 90.785507 2352.0 130.213516 2361.0 136.6577 2640.0 141.714264 2614.0 165.05455 11300.0 183.427231 3259.0 201.140778 3167.0 209.013672 10140.0 216.027069 3508.0 221.323547 2736.0 255.0737 2810.0 326.814178 2838.0 380.333374 2977.0 381.083252 14552.0 396.104584 2505624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120699 PEPMASS=334.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-(4-nitrophenylthio)-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic aci d CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1OC2C3CC(C2Sc2ccc([N+](=O)[O-])cc2)C(C(=O)O)C13 INCHI=InChI=1S/C15H13NO6S/c17-14(18)10-9-5-8-11(10)15(19)22-12(8)13(9)23-7-3-1-6(2-4-7)16(20)21/h1-4,8-13H,5H2,(H,17,18) INCHIAUX=IAZPUYOEEIBQDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120699 SCANS=18264 54.820278 2589.0 61.98806 11548.0 71.013618 781245.0 73.962471 3010.0 82.410042 2871.0 115.003677 640570.0 122.024834 32513.0 123.998734 156179.0 129.975296 5109.0 135.287613 3285.0 137.006744 3071.0 138.019547 14984.0 140.292862 2727.0 153.996887 1302333.0 167.005264 3820.0 180.012299 16553.0 184.602386 2873.0 212.071442 3601.0 215.210251 2987.0 218.028275 17456.0 246.059189 11002.0 277.876953 2689.0 290.049072 59905.0 322.053955 2836.0 334.038971 421645.0 348.370636 2887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120700 PEPMASS=669.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-(4-nitrophenylthio)-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic aci d CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1OC2C3CC(C2Sc2ccc([N+](=O)[O-])cc2)C(C(=O)O)C13 INCHI=InChI=1S/C15H13NO6S/c17-14(18)10-9-5-8-11(10)15(19)22-12(8)13(9)23-7-3-1-6(2-4-7)16(20)21/h1-4,8-13H,5H2,(H,17,18) INCHIAUX=IAZPUYOEEIBQDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120700 SCANS=18265 63.65472 3570.0 71.013634 1133919.0 73.924927 3964.0 92.385719 4720.0 104.296516 4974.0 112.437401 3419.0 115.003708 852845.0 118.668404 3750.0 122.024986 27882.0 123.998772 165940.0 124.009048 6551.0 138.019897 26013.0 143.092422 3620.0 146.961609 5345.0 153.996902 1928293.0 174.955688 5122.0 180.012833 28105.0 211.323578 5413.0 212.071686 7950.0 217.021378 6493.0 218.027679 34843.0 246.059448 22287.0 290.049469 39109.0 320.718872 3539.0 334.039185 2100525.0 408.75116 3619.0 550.151489 3853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120701 PEPMASS=318.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-nitrophenylthio)-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic aci d CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1OC2C3CC(C2Sc2ccc([N+](=O)[O-])cc2)C(C(=O)O)C13 INCHI=InChI=1S/C15H13NO6S/c17-14(18)10-9-5-8-11(10)15(19)22-12(8)13(9)23-7-3-1-6(2-4-7)16(20)21/h1-4,8-13H,5H2,(H,17,18) INCHIAUX=IAZPUYOEEIBQDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120701 SCANS=18266 55.90094 2250.0 65.038971 14658.0 66.734787 2890.0 66.897583 2287.0 67.054672 523989.0 79.05455 37498.0 86.385269 2364.0 91.054428 83413.0 92.062523 2664.0 92.364372 2730.0 95.049133 20458.0 99.007782 16497.0 104.272331 3288.0 107.049019 3848.0 107.483597 2423.0 107.530602 2412.0 110.018501 32935.0 112.127701 2657.0 118.04113 3685.0 121.010773 10694.0 122.007362 4762.0 122.018433 48437.0 123.044037 62618.0 124.039619 5017.0 134.018234 13217.0 135.026199 13028.0 135.044144 14472.0 140.016464 192185.0 141.552856 2428.0 147.026138 10141.0 154.68399 2519.0 167.085983 3579.0 168.011703 33389.0 171.02536 3128.0 173.042068 5687.0 174.049698 9758.0 185.041428 5161.0 195.010284 2833.0 197.044128 37073.0 199.057465 2812.0 220.042465 10230.0 272.050323 62863.0 289.052216 3328.0 290.048584 10530.0 301.040131 11400.0 313.114075 2594.0 318.042572 374719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120702 PEPMASS=339.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-3-indol-3-yl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1 INCHIAUX=AHYFYYVVAXRMKB-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120702 SCANS=18267 50.23777 3145.0 60.448811 2689.0 63.49176 2993.0 65.039093 47263.0 66.550293 2946.0 81.069588 2750.0 82.403267 3291.0 83.118767 2981.0 91.054459 2566176.0 92.383293 3359.0 101.905823 2722.0 115.054161 28342.0 117.069817 19789.0 129.07016 3584.0 130.065186 310294.0 131.072662 17183.0 132.080872 16406.0 136.223923 3325.0 142.065292 41270.0 143.073242 46624.0 144.044647 21240.0 144.081009 52558.0 146.060486 4671.0 147.668701 2837.0 154.065521 10611.0 156.081085 40468.0 157.076614 4177.0 158.06131 48111.0 158.083893 206524.0 160.075729 20113.0 171.091278 4853.0 178.078598 3959.0 179.085632 6653.0 182.060043 21775.0 200.070602 32357.0 202.073242 17649.0 203.084808 12915.0 204.080795 5837.0 205.088135 18872.0 206.096497 92933.0 208.111908 43760.0 215.084885 3054.0 217.088455 45810.0 218.096619 244158.0 219.105225 9753.0 220.112045 317915.0 222.127518 92181.0 230.095734 3393.0 232.111969 83829.0 233.119858 35107.0 234.128723 5190.0 236.106735 81995.0 249.138626 133748.0 259.122833 13211.0 260.107178 33020.0 277.133484 27379.0 278.117401 1233000.0 293.128265 6906.0 295.143799 137056.0 313.662292 3252.0 321.122742 15431.0 339.135681 29196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120703 PEPMASS=337.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-3-indol-3-yl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1 INCHIAUX=AHYFYYVVAXRMKB-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120703 SCANS=18268 55.667992 2309.0 72.008881 59263.0 92.936836 2303.0 100.003952 42076.0 104.050903 2746.0 116.05085 20575.0 130.066223 81969.0 136.23674 2317.0 142.066177 569244.0 153.150131 2300.0 154.99234 2984.0 157.077316 2824.0 172.885941 5295.0 185.072357 10729.0 186.056076 126811.0 191.436691 3011.0 192.988708 2588.0 200.880798 5080.0 204.989471 4084.0 220.983459 4752.0 224.93396 2451.0 229.061798 700753.0 261.149139 2372.0 266.985748 10655.0 292.982788 9980.0 316.981873 14422.0 334.841888 2608.0 336.978455 12031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120704 PEPMASS=361.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-3-indol-3-yl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1 INCHIAUX=AHYFYYVVAXRMKB-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120704 SCANS=18269 77.562477 2652.0 81.956841 2702.0 82.402206 2420.0 91.05442 106453.0 91.060837 3621.0 96.005363 4472.0 118.662529 2806.0 118.902069 2751.0 127.02227 2395.0 135.335388 2733.0 136.213364 2514.0 156.920319 2664.0 175.036713 21632.0 181.073547 267565.0 182.058304 4119.0 186.052429 35625.0 210.051834 11044.0 244.108459 3328.0 253.060318 3077.0 262.270996 2523.0 272.104584 16443.0 300.098083 5272.0 317.125793 92418.0 361.115662 2215799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120705 PEPMASS=675.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-3-indol-3-yl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)17(10-14-11-20-16-9-5-4-8-15(14)16)21-19(24)25-12-13-6-2-1-3-7-13/h1-9,11,17,20H,10,12H2,(H,21,24)(H,22,23)/t17-/m0/s1 INCHIAUX=AHYFYYVVAXRMKB-KRWDZBQOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120705 SCANS=18270 56.712132 3381.0 66.751266 3865.0 72.008728 219783.0 82.408112 5051.0 100.003952 184491.0 116.050484 66078.0 130.055008 7755.0 130.066162 270628.0 142.066177 2265131.0 157.077057 15326.0 158.060745 14502.0 185.071838 34532.0 186.055984 376865.0 211.686722 5772.0 229.06192 3444280.0 229.972214 4601.0 337.118713 15288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120706 PEPMASS=397.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-prop-2-enylace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H21ClN2O3/c1-4-11-24-21(26)13-18-14(2)25(20-10-9-17(28-3)12-19(18)20)22(27)15-5-7-16(23)8-6-15/h4-10,12H,1,11,13H2,2-3H3,(H,24,26) INCHIAUX=OVTPINAIVKIBDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120706 SCANS=18271 50.015572 50867.0 51.023411 159409.0 53.00267 13093.0 55.018291 6877.0 58.06554 119973.0 62.96381 3007.0 64.759781 2891.0 65.039108 3391.0 74.015129 4298.0 74.568893 3346.0 75.023132 59683.0 79.018044 69196.0 82.434387 3331.0 86.999733 404942.0 93.033417 7668.0 98.036308 4621.0 100.075562 14355.0 104.332687 4082.0 110.999298 31346.0 111.043861 19625.0 114.994438 46217.0 126.994507 3047.0 129.010056 145428.0 138.9944 6739011.0 139.004715 293959.0 139.997543 3265.0 157.004807 7453.0 159.066666 5228.0 160.075317 7114.0 174.091003 72750.0 202.087265 3949.0 209.307404 14749.0 214.12207 4100.0 234.092453 4249.0 235.09848 22671.0 241.133133 15742.0 243.112442 16453.0 262.083038 3127.0 270.066956 65468.0 282.03183 4840.0 284.08136 3746.0 298.062836 21039.0 303.227844 3428.0 312.077728 562534.0 323.056793 15428.0 340.072754 23610.0 355.120758 6318.0 356.094116 3292.0 379.064941 5209.0 379.11969 134574.0 397.130493 502807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120707 PEPMASS=419.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-prop-2-enylace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H21ClN2O3/c1-4-11-24-21(26)13-18-14(2)25(20-10-9-17(28-3)12-19(18)20)22(27)15-5-7-16(23)8-6-15/h4-10,12H,1,11,13H2,2-3H3,(H,24,26) INCHIAUX=OVTPINAIVKIBDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120707 SCANS=18272 57.53252 2280.0 61.939129 2485.0 64.243233 2432.0 66.774208 3253.0 70.284103 2630.0 82.006371 2903.0 82.437683 3039.0 90.977058 3670.0 104.336403 3326.0 107.465218 2649.0 116.939796 2966.0 118.708549 2559.0 138.994293 5746.0 158.046173 2819.0 281.186798 2685.0 303.920502 2760.0 419.112427 1919637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120708 PEPMASS=441.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-prop-2-enylace tamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H21ClN2O3/c1-4-11-24-21(26)13-18-14(2)25(20-10-9-17(28-3)12-19(18)20)22(27)15-5-7-16(23)8-6-15/h4-10,12H,1,11,13H2,2-3H3,(H,24,26) INCHIAUX=OVTPINAIVKIBDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120708 SCANS=18273 58.345901 2251.0 60.996979 2256.0 82.445953 2435.0 92.435608 2218.0 92.995392 2364.0 104.349609 2493.0 118.721741 3002.0 124.725227 2543.0 142.99263 2858.0 144.0448 4233.0 146.96196 8522.0 154.990387 12318.0 158.060822 12441.0 174.955856 4270.0 191.059555 3124.0 223.04776 17413.0 257.128418 4266.0 266.986816 5094.0 304.91568 8305.0 316.983612 4525.0 336.989929 3686.0 350.127411 47742.0 354.977997 4013.0 367.223938 2608.0 440.979889 10044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120709 PEPMASS=431.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-prop-2-enylace tamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 INCHI=InChI=1S/C22H21ClN2O3/c1-4-11-24-21(26)13-18-14(2)25(20-10-9-17(28-3)12-19(18)20)22(27)15-5-7-16(23)8-6-15/h4-10,12H,1,11,13H2,2-3H3,(H,24,26) INCHIAUX=OVTPINAIVKIBDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120709 SCANS=18274 75.387413 2418.0 78.090698 2399.0 93.891541 2471.0 104.338577 2960.0 127.248047 2147.0 158.04335 2815.0 214.698105 2362.0 216.988846 2854.0 222.988464 2759.0 228.988861 3370.0 230.985855 2663.0 266.985931 10783.0 278.986694 5836.0 316.983978 3200.0 344.975891 9024.0 366.979797 3031.0 390.979004 4872.0 410.973755 5878.0 430.973511 33118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120710 PEPMASS=340.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]-1H-benzo[d]azolidin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=C2C(O)=Nc3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C19H17NO5/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(21)10-13-12-6-4-5-7-14(12)20-19(13)22/h4-10H,1-3H3,(H,20,22)/b13-10- INCHIAUX=VLARYZURBZCEOD-RAXLEYEMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120710 SCANS=18275 53.03915 7153.0 58.51683 2555.0 65.039047 17012.0 66.046913 4431.0 69.033867 3241.0 75.764992 2893.0 79.054527 53703.0 81.03376 34462.0 81.070107 30701.0 89.038811 38015.0 91.054283 5519.0 92.049713 7832.0 92.254913 3113.0 93.033737 4858.0 94.041397 5719.0 95.049133 12938.0 96.057152 21953.0 101.524948 3028.0 103.054039 4867.0 106.064827 6278.0 108.056976 5314.0 109.028214 5017.0 109.064972 36753.0 110.060204 5032.0 111.08033 4783.0 113.023087 4731.0 113.059853 4851.0 116.049469 1947398.0 120.044296 64468.0 122.036613 31549.0 123.043716 4458.0 124.051849 55908.0 128.046692 5813.0 130.064713 5305.0 132.044464 21004.0 134.060104 21237.0 136.215256 4854.0 137.023697 6895.0 139.075211 78037.0 141.01889 4849.0 144.044312 254361.0 146.060379 14047.0 147.331375 3421.0 149.059036 6916.0 151.039474 13705.0 152.046768 120270.0 156.041473 28188.0 157.07605 12640.0 158.06012 13225.0 162.054642 6921.0 167.070236 35096.0 170.64975 3449.0 171.030701 3605.0 172.039185 3637937.0 180.040909 4071.0 180.080887 15789.0 181.089508 4717.0 184.036682 4425.0 191.074234 5425.0 192.08316 3364.0 195.065155 1293389.0 199.53627 3511.0 207.068466 3490.0 208.075348 27064.0 209.082642 26642.0 210.091339 17575.0 211.062256 3497.0 212.071518 5741.0 219.068207 16139.0 220.076263 6859.0 221.082809 3769.0 222.054932 37723.0 222.090118 11579.0 224.071411 3905.0 226.085464 13515.0 232.077072 4754.0 233.083221 15908.0 234.091614 5061.0 235.061035 3841.0 236.070328 157625.0 237.078384 37285.0 238.086441 17346.0 239.056381 5162.0 240.064911 18065.0 247.062317 64863.0 248.070206 28452.0 249.039597 3944.0 249.07901 13592.0 250.050629 20845.0 250.086578 41653.0 251.057831 49609.0 251.090164 8996.0 252.065063 4389.0 252.103622 5950.0 254.081024 54986.0 255.089417 15651.0 260.070953 13222.0 261.078827 6200.0 264.064911 87038.0 265.073151 97251.0 266.080902 96592.0 267.053497 45428.0 268.09787 28031.0 270.112061 24762.0 276.065979 4305.0 278.080841 37940.0 279.088226 17809.0 280.06311 6908.0 280.095886 134404.0 281.067657 4051.0 281.103699 4155.0 282.075745 238257.0 289.073822 5132.0 290.045166 6337.0 292.060333 43343.0 296.091248 79162.0 297.099091 88248.0 298.107239 47856.0 307.083466 5303.0 312.122406 550384.0 322.107605 44680.0 331.247406 3803.0 340.117554 577312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120711 PEPMASS=362.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethylidene]-1H-benzo[d]azolidin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)C=C2C(O)=Nc3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C19H17NO5/c1-23-16-8-11(9-17(24-2)18(16)25-3)15(21)10-13-12-6-4-5-7-14(12)20-19(13)22/h4-10H,1-3H3,(H,20,22)/b13-10- INCHIAUX=VLARYZURBZCEOD-RAXLEYEMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120711 SCANS=18276 66.739563 2714.0 71.556427 2205.0 72.633041 2367.0 76.034264 2270.0 82.393372 2684.0 92.37117 3262.0 118.644279 2617.0 244.562698 2261.0 251.728073 2462.0 362.099487 798097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120712 PEPMASS=380.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-bromophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)c2ccccc2Br)cc(OC)c1OC INCHI=InChI=1S/C17H18BrNO4/c1-21-14-8-11(9-15(22-2)16(14)23-3)10-19-17(20)12-6-4-5-7-13(12)18/h4-9H,10H2,1-3H3,(H,19,20) INCHIAUX=CIWPPKOBHCIDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120712 SCANS=18277 53.039089 14789.0 61.804501 3441.0 65.039146 7683.0 66.046967 4526.0 67.054741 7106.0 68.997459 7409.0 69.033867 4416.0 77.355423 3130.0 78.046562 28414.0 79.054482 31488.0 80.062286 3391.0 81.03363 15141.0 89.038834 21459.0 90.046623 4856.0 91.048248 6026.0 91.054337 111311.0 91.060799 3599.0 92.062218 12596.0 93.03347 4775.0 93.07003 15278.0 94.040878 11152.0 95.04924 42335.0 95.085327 2991.0 95.656563 2839.0 105.033546 7087.0 106.033813 3063.0 106.041237 26844.0 107.049004 74548.0 108.056824 36062.0 109.064827 49205.0 110.072647 6595.0 112.963783 3050.0 118.040939 5059.0 119.048767 4271.0 120.02037 3631.0 120.056976 17174.0 121.028343 3275.0 121.064659 26773.0 122.035797 6327.0 122.072563 13364.0 123.043983 90567.0 123.080353 17839.0 124.0513 3878.0 130.949509 4209.0 134.036301 3731.0 135.043839 33373.0 136.051849 113604.0 137.059616 268745.0 138.067505 164494.0 147.044708 4154.0 148.051743 1070268.0 149.059998 22327.0 151.038864 133405.0 151.075226 3997.0 162.596405 3958.0 165.054581 55413.0 166.062302 367047.0 167.03334 6432.0 170.387695 3217.0 181.085739 5289448.0 182.943542 262660.0 215.291183 3176.0 348.021057 4313.0 389.713928 3641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120713 PEPMASS=402.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-bromophenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN=C(O)c2ccccc2Br)cc(OC)c1OC INCHI=InChI=1S/C17H18BrNO4/c1-21-14-8-11(9-15(22-2)16(14)23-3)10-19-17(20)12-6-4-5-7-13(12)18/h4-9H,10H2,1-3H3,(H,19,20) INCHIAUX=CIWPPKOBHCIDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120713 SCANS=18278 77.829948 2964.0 86.769653 2722.0 136.204254 2960.0 137.059647 3277.0 148.051956 10189.0 163.478592 2592.0 170.875122 2455.0 181.085724 39304.0 182.089279 11390.0 183.071136 2757.0 219.859192 2754.0 279.472839 2569.0 306.473694 2770.0 387.010162 3717.0 396.203949 2965.0 402.030457 2195184.0 420.040558 38134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120714 PEPMASS=310.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-benzo[d]azolidin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=C2C(O)=Nc3ccccc32)cc1OC INCHI=InChI=1S/C18H15NO4/c1-22-16-8-7-11(9-17(16)23-2)15(20)10-13-12-5-3-4-6-14(12)19-18(13)21/h3-10H,1-2H3,(H,19,21)/b13-10- INCHIAUX=SVEZBECVWLMTGK-RAXLEYEMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120714 SCANS=18279 55.054699 2978.0 60.535839 2940.0 67.054604 32644.0 79.05452 12840.0 80.049797 3452.0 81.070236 23156.0 83.385529 3031.0 84.959999 5955.0 89.038582 32753.0 91.054047 3386.0 91.7108 3109.0 93.069939 6235.0 94.06498 3206.0 95.085831 3945.0 116.049507 2003624.0 120.081306 2673.0 132.044891 3330.0 134.060181 15185.0 144.044357 260300.0 150.127167 6210.0 157.076004 19834.0 157.970383 4012.0 162.055069 7147.0 165.054779 124419.0 172.039246 3983494.0 178.159821 3516.0 180.080627 6902.0 185.071899 2772.0 196.076599 31410.0 197.083237 5566.0 203.07103 3856.0 208.075546 3240.0 220.075165 5095.0 221.082214 4739.0 222.056503 3756.0 224.071045 24210.0 225.077698 37169.0 237.078644 35457.0 240.101974 11964.0 248.070129 46987.0 249.077881 47016.0 250.0867 4681.0 252.063919 4578.0 253.074478 6949.0 258.937256 5536.0 263.058624 5253.0 263.905121 13304.0 266.081146 5763.0 268.096619 193675.0 276.065216 4226.0 277.040253 3166.0 277.071503 25030.0 282.111877 33153.0 286.924652 4554.0 292.09668 68148.0 292.22644 14195.0 310.106934 376686.0 310.237396 111830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120715 PEPMASS=332.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethylidene]-1H-benzo[d]azolidin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=C2C(O)=Nc3ccccc32)cc1OC INCHI=InChI=1S/C18H15NO4/c1-22-16-8-7-11(9-17(16)23-2)15(20)10-13-12-5-3-4-6-14(12)19-18(13)21/h3-10H,1-2H3,(H,19,21)/b13-10- INCHIAUX=SVEZBECVWLMTGK-RAXLEYEMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120715 SCANS=18280 66.576729 2401.0 66.737427 3500.0 73.292053 2442.0 83.529343 2187.0 92.373367 2617.0 118.645844 2849.0 218.868668 2779.0 332.08905 598916.0 332.214844 17260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120716 PEPMASS=387.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)[2-(2,5-dimethylindol-3-yl)ethyl]am ine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1 INCHI=InChI=1S/C20H22N2O4S/c1-13-3-5-18-17(11-13)16(14(2)22-18)7-8-21-27(23,24)15-4-6-19-20(12-15)26-10-9-25-19/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=YLPJGUIDEISKHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120716 SCANS=18281 56.946152 3468.0 67.281197 2716.0 78.431686 3887.0 80.049721 4990.0 91.054573 27006.0 92.386276 3240.0 105.069809 17841.0 115.053749 4935.0 116.062202 13877.0 128.060959 3858.0 129.069214 29635.0 130.064819 31302.0 131.072937 56381.0 131.085449 127161.0 132.080185 6824.0 142.064255 4400.0 144.045456 3666.0 144.080856 66695.0 145.088272 22639.0 145.101044 55601.0 146.095932 4541.0 155.085419 57328.0 156.080566 195248.0 157.088486 2819840.0 158.096298 188457.0 159.101212 107310.0 160.111557 15034.0 170.096313 17077.0 171.104248 38933.0 171.528778 15070.0 172.111862 10020635.0 172.698914 14277.0 387.136383 130986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120717 PEPMASS=409.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)[2-(2,5-dimethylindol-3-yl)ethyl]am ine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1 INCHI=InChI=1S/C20H22N2O4S/c1-13-3-5-18-17(11-13)16(14(2)22-18)7-8-21-27(23,24)15-4-6-19-20(12-15)26-10-9-25-19/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=YLPJGUIDEISKHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120717 SCANS=18282 73.957077 2833.0 87.932793 2362.0 89.410217 2375.0 92.379898 4087.0 104.287872 2632.0 126.438171 2711.0 128.443787 2542.0 132.529373 2874.0 140.65799 2703.0 157.088791 13287.0 157.62085 3072.0 158.734192 2840.0 172.11174 30438.0 212.016281 3025.0 238.012939 8023.0 377.073151 4302.0 409.118866 2082352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120718 PEPMASS=431.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)[2-(2,5-dimethylindol-3-yl)ethyl]am ine CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1 INCHI=InChI=1S/C20H22N2O4S/c1-13-3-5-18-17(11-13)16(14(2)22-18)7-8-21-27(23,24)15-4-6-19-20(12-15)26-10-9-25-19/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=YLPJGUIDEISKHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120718 SCANS=18283 53.43277 2877.0 60.54755 2753.0 69.63176 2256.0 79.980988 5530.0 82.410751 2481.0 92.390862 3441.0 92.396507 3196.0 94.029678 11309.0 120.045059 4002.0 121.304153 2497.0 122.024712 470949.0 135.044769 2763.0 184.007492 22932.0 185.986465 65072.0 199.007523 21111.0 209.02327 6065.0 210.864487 3396.0 214.017807 1193782.0 266.984985 3590.0 385.122467 585042.0 430.983612 6121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120719 PEPMASS=385.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylsulfonyl)[2-(2,5-dimethylindol-3-yl)ethyl]am ine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1 INCHI=InChI=1S/C20H22N2O4S/c1-13-3-5-18-17(11-13)16(14(2)22-18)7-8-21-27(23,24)15-4-6-19-20(12-15)26-10-9-25-19/h3-6,11-12,21-22H,7-10H2,1-2H3 INCHIAUX=YLPJGUIDEISKHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120719 SCANS=18284 55.620098 3104.0 61.664982 3230.0 61.96994 9303.0 63.962051 20178.0 66.758232 3012.0 67.393356 2895.0 77.96534 14418.0 78.973282 7761.0 79.980858 58995.0 87.308739 3220.0 88.666443 3003.0 93.960114 6246.0 94.023087 5204.0 94.029663 142749.0 95.013733 13215.0 112.985588 100922.0 120.04538 58798.0 122.024727 3046999.0 123.009087 5173.0 124.016747 6023.0 135.044754 28197.0 136.040878 4987.0 146.98558 3583.0 169.991043 3609.0 177.711685 3455.0 180.972778 13957.0 184.007416 142573.0 185.986603 310900.0 188.001984 5993.0 199.006866 81204.0 214.018005 5284047.0 214.246674 4757.0 214.837646 4933.0 248.961243 15232.0 271.340485 3282.0 278.987152 5944.0 364.983978 6394.0 385.122772 777204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120720 PEPMASS=410.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyr ano[3,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl INCHI=InChI=1S/C19H17ClFNO6/c1-8(2)26-19(25)15-14(13-10(20)4-3-5-11(13)21)17-16(28-18(15)22)12(24)6-9(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=IAADFZLZWMXVCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120720 SCANS=18285 53.00256 6410.0 55.018349 33009.0 57.476822 3495.0 67.018227 307481.0 68.013359 7554.0 68.025887 27005.0 68.997307 8181.0 69.033852 5969.0 73.943077 4917.0 77.008217 3930.0 78.997147 4127.0 83.012711 35214.0 85.028473 6673.0 89.038727 4563.0 95.012627 43530.0 96.020828 6501.0 97.02832 27192.0 101.023277 43073.0 103.054092 15969.0 104.296852 4141.0 109.044678 38694.0 113.02314 27270.0 115.05397 14440.0 124.015373 84039.0 125.022957 24433.0 133.045013 5759.0 135.060303 24197.0 137.039413 3932.0 139.019592 4754.0 143.005768 61084.0 143.034348 6999.0 146.052521 31309.0 147.059738 45845.0 149.039536 85764.0 151.019638 40938.0 155.005234 43899.0 155.060562 6745.0 156.984894 58219.0 158.040329 9532.0 159.04744 37397.0 159.060532 7730.0 160.068497 18182.0 163.019226 22672.0 163.055038 30959.0 164.04892 5489.0 165.034698 24976.0 165.997589 9383.0 167.00563 141987.0 167.032684 7708.0 170.052765 28750.0 171.04425 41871.0 173.03952 21735.0 174.034775 6272.0 175.055206 63364.0 177.034286 148409.0 177.050568 7923.0 180.00058 24116.0 181.021469 8336.0 182.016693 111200.0 183.000504 45991.0 184.054916 6728.0 185.06369 21107.0 187.056854 8489.0 189.034637 49238.0 190.029785 19103.0 191.050003 394878.0 192.000717 70955.0 192.018616 4422.0 192.029419 9309.0 193.020996 30444.0 193.993011 65024.0 194.014801 8770.0 195.05011 4643.0 198.012131 58970.0 198.997086 6347.0 202.04332 118198.0 203.050247 79154.0 204.045639 22901.0 205.021942 4960.0 207.99649 16332.0 208.546906 6565.0 208.567825 11766.0 209.016815 30495.0 212.0504 20296.0 213.037323 6681.0 213.058228 26159.0 214.066086 6358.0 215.049759 22027.0 216.045654 8379.0 218.036789 21743.0 219.044937 878341.0 220.024872 27782.0 222.011826 5939.0 222.994415 7360.0 225.058029 4452.0 229.0495 113539.0 230.061127 18040.0 231.044937 194339.0 233.017288 5725.0 237.011276 29705.0 238.016785 130180.0 239.026993 17589.0 240.023178 6653.0 240.045334 191511.0 241.052811 23138.0 242.061127 23446.0 246.031845 24326.0 247.039764 8064067.0 248.047668 1887431.0 249.055237 920664.0 250.005661 8248.0 250.040314 8316.0 251.025574 44728.0 256.003296 126847.0 258.009308 5295.0 258.055603 157143.0 259.039917 24891.0 263.013153 36002.0 264.020691 6455.0 265.005585 9437.0 268.04068 27824.0 269.048431 41161.0 270.055634 82964.0 271.064331 6677.0 274.013275 143281.0 276.021057 73380.0 278.037476 47486.0 279.021271 161920.0 283.016571 141327.0 284.024353 213997.0 286.050537 1235312.0 292.016815 8775.0 294.004242 14010.0 295.015472 31169.0 296.034821 15235.0 297.043488 5987.0 301.037506 7362.0 302.018616 35757.0 304.015472 29116.0 306.032471 71306.0 307.015442 7152.0 314.045166 366296.0 315.052948 24646.0 320.011322 694704.0 321.019165 120553.0 322.028717 34927.0 323.009827 155689.0 324.042542 504915.0 330.015228 7137.0 332.012756 23383.0 349.01413 207784.0 350.021973 3718356.0 351.003784 46381.0 365.058716 38535.0 366.970032 5633.0 367.024567 651246.0 368.032349 835407.0 369.021118 6452.0 410.079346 3385621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120721 PEPMASS=432.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyr ano[3,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl INCHI=InChI=1S/C19H17ClFNO6/c1-8(2)26-19(25)15-14(13-10(20)4-3-5-11(13)21)17-16(28-18(15)22)12(24)6-9(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=IAADFZLZWMXVCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120721 SCANS=18286 56.965309 4502.0 70.080513 2734.0 86.319328 2596.0 104.270508 3888.0 112.320793 2400.0 136.190186 3435.0 232.439682 2969.0 243.198013 2540.0 251.033844 5765.0 263.009521 5877.0 268.159698 2777.0 280.274536 2608.0 304.998505 13686.0 331.612518 3304.0 346.026398 3414.0 372.003876 412830.0 390.013855 34506.0 396.884491 3198.0 409.066467 5149.0 413.030731 3146.0 427.083344 5004.0 432.061218 508032.0 450.073242 19615.0 451.144226 2729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120722 PEPMASS=230.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HVHVSXVMYPKOKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120722 SCANS=18287 55.018551 9498.0 70.029449 38747.0 71.013657 60100.0 72.045227 505077.0 80.050362 23463.0 80.332443 5352.0 82.029694 516214.0 82.066223 37827.0 84.081909 6872.0 85.065651 21237.0 96.009308 5512.0 98.024811 2775317.0 98.09684 5890.0 99.008789 497568.0 110.024368 11142.0 111.032562 305769.0 112.040077 12340.0 112.076813 374090.0 113.060661 39595.0 113.096764 7318.0 116.035118 24533.0 124.113091 11967.0 129.699295 8488.0 129.982285 36270.0 130.087418 16086293.0 130.186737 20807.0 130.477402 7287.0 138.093155 22481.0 140.071869 962874.0 140.108139 540865.0 142.123856 480202.0 150.092743 63839.0 166.087341 35422.0 168.103165 1406067.0 181.897583 20789.0 186.113831 9214.0 211.876099 5874.0 212.09317 6256664.0 212.301117 6142.0 230.077545 11921.0 230.103668 367029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120723 PEPMASS=232.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HVHVSXVMYPKOKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120723 SCANS=18288 51.61821 2503.0 53.002701 2355.0 55.018379 84781.0 62.356461 2241.0 67.376953 2453.0 69.070343 159291.0 72.044777 30869.0 73.028847 172036.0 73.065117 3672.0 73.963753 2710.0 76.850403 2746.0 82.029083 3252.0 84.044853 25776.0 85.658493 2482.0 86.096733 1131734.0 91.038887 3707.0 96.569641 2304.0 100.039421 325311.0 101.023407 367275.0 112.039391 17353.0 112.576187 2399.0 114.276283 2681.0 119.03418 9369.0 130.050568 2449.0 132.101959 172131.0 132.113235 5632.0 150.654739 2436.0 168.101959 198211.0 174.12735 3534.0 186.112518 177049.0 208.954529 4476.0 213.96933 14713.0 214.107361 148807.0 232.117905 26919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120724 PEPMASS=254.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HVHVSXVMYPKOKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120724 SCANS=18289 55.934929 9538.0 63.452011 2649.0 66.752411 3299.0 73.96347 2848.0 82.154381 2361.0 86.09655 3509.0 90.947906 2661.0 118.674797 2397.0 122.520882 2293.0 123.004807 11005.0 141.0159 205162.0 154.083893 129456.0 155.97438 4580.0 174.020889 3194.0 236.08989 2934.0 254.099823 1832885.0 255.148315 2518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120725 PEPMASS=461.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-2-3-4-7(10(15)16)11-8(12)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HVHVSXVMYPKOKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120725 SCANS=18290 51.1521 2221.0 65.999077 3099.0 66.759277 4254.0 72.045242 16810.0 73.733398 3143.0 73.971786 2725.0 82.029877 26541.0 98.024803 169561.0 99.008713 26721.0 111.032509 19579.0 112.076859 18474.0 130.087433 961999.0 140.071869 66497.0 140.108063 22309.0 142.123581 31120.0 153.177841 3076.0 168.103073 100117.0 212.093002 458076.0 230.103546 397386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120726 PEPMASS=588.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-phenylcarbamoyl)pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO4/c1-24(40)43-30-15-16-36(6)29(33(30,2)3)14-17-38(8)31(36)28(41)22-26-27-23-35(5,32(42)39-25-12-10-9-11-13-25)19-18-34(27,4)20-21-37(26,38)7/h9-13,22,27,29-31H,14-21,23H2,1-8H3,(H,39,42) INCHIAUX=HLIGTICNBKYEOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120726 SCANS=18291 53.039009 9350.0 55.054749 47920.0 57.033909 4267.0 57.07029 25546.0 65.038963 18227.0 67.050781 5533.0 67.05468 127401.0 69.033813 22480.0 69.070297 114313.0 71.049393 6792.0 79.054527 84166.0 81.070168 423706.0 83.0494 130917.0 83.085777 73713.0 85.064919 4465.0 91.048393 5640.0 91.05439 108096.0 92.049454 24858.0 93.070053 266007.0 94.065323 35884.0 95.049179 38417.0 95.08564 554595.0 97.064629 38071.0 97.101479 37622.0 103.053703 5547.0 105.069893 285702.0 107.049171 8008.0 107.085548 430640.0 109.065033 35962.0 109.101181 250580.0 109.109756 8100.0 111.080559 16538.0 117.069847 29953.0 119.085533 613489.0 120.044243 58380.0 121.064713 33557.0 121.101173 380590.0 123.080307 37022.0 123.116753 165519.0 125.096092 8837.0 128.063232 3598.0 129.069229 5078.0 131.085388 92653.0 133.064529 8139.0 133.101196 390893.0 134.109283 4003.0 135.080338 110992.0 135.116745 249062.0 137.096161 26461.0 137.132568 59644.0 139.111755 26123.0 142.077652 6013.0 143.085251 43403.0 145.10112 126169.0 146.108887 6511.0 147.080124 32668.0 147.09317 26025.0 147.116821 273130.0 149.0961 198254.0 149.132568 53704.0 151.111816 7657.0 155.085724 5888.0 156.093262 8412.0 157.101105 80207.0 158.109131 9344.0 159.080185 18734.0 159.116653 119039.0 160.124466 7169.0 161.095932 81985.0 161.132309 114416.0 162.091385 12930.0 163.111618 41194.0 163.148209 19649.0 165.127274 4800.0 169.101578 26210.0 170.109222 5698.0 171.116791 80178.0 173.096497 27807.0 173.132294 160964.0 174.140182 6704.0 175.112091 56889.0 175.148026 310660.0 177.127502 6983.0 177.163788 30204.0 183.116333 27077.0 184.123856 4147.0 185.096191 4589.0 185.131775 29861.0 186.139709 4216.0 187.111404 15510.0 187.14801 56154.0 189.127136 32669.0 189.16362 496623.0 191.143539 4586.0 191.179169 38122.0 195.11676 5791.0 197.132339 46844.0 199.148117 79968.0 201.127716 17732.0 201.163483 33535.0 203.143509 17712.0 203.179352 5138.0 209.131729 5683.0 211.148453 27011.0 213.164017 27932.0 215.143372 38965.0 215.179855 19083.0 215.442947 4093.0 216.138809 17007.0 217.158585 201966.0 217.357941 3791.0 219.175156 3849.0 223.149628 5028.0 225.163269 14845.0 227.180008 20663.0 228.138123 4275.0 229.159073 8701.0 229.195328 8498.0 239.178986 18438.0 241.156693 4246.0 241.194901 6009.0 243.211716 14907.0 245.18988 5326.0 253.195587 24856.0 257.189941 15497.0 265.195892 5101.0 267.212128 6107.0 271.205841 36979.0 277.17865 26817.0 310.215942 113848.0 312.233856 17257.0 317.811676 3900.0 328.226685 25004.0 338.215942 8184.0 389.321228 23240.0 392.256744 4760.0 407.33017 75125.0 467.351807 238782.0 510.374786 6415.0 528.38092 39774.0 588.404297 2741293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120727 PEPMASS=1175.8 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-phenylcarbamoyl)pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO4/c1-24(40)43-30-15-16-36(6)29(33(30,2)3)14-17-38(8)31(36)28(41)22-26-27-23-35(5,32(42)39-25-12-10-9-11-13-25)19-18-34(27,4)20-21-37(26,38)7/h9-13,22,27,29-31H,14-21,23H2,1-8H3,(H,39,42) INCHIAUX=HLIGTICNBKYEOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120727 SCANS=18292 81.033524 18711.0 81.07016 3801627.0 82.389236 11345.0 83.049423 1035026.0 83.085777 681753.0 85.06498 63194.0 91.054367 1387789.0 92.049606 153443.0 93.070023 2502052.0 94.065247 343845.0 95.049332 413126.0 95.08564 5572763.0 97.06485 386065.0 97.094177 16694.0 97.101189 447373.0 99.080566 27200.0 103.053917 120159.0 104.061783 18590.0 104.275757 14420.0 105.069908 3329358.0 106.041588 21533.0 106.065376 56887.0 107.049149 141285.0 107.085518 4363742.0 109.06485 398399.0 109.101173 2638037.0 111.08036 251291.0 111.08815 17873.0 111.11628 89317.0 115.053757 94753.0 116.061867 13099.0 117.069794 268663.0 118.065063 69896.0 119.049019 65871.0 119.08551 6678386.0 120.044312 427830.0 120.081017 13060.0 120.093437 25541.0 121.064842 368543.0 121.101143 4116580.0 122.059998 25506.0 123.08046 440031.0 123.116737 1634141.0 125.096191 129078.0 127.111961 18172.0 128.062225 80656.0 129.069946 140680.0 130.077744 60004.0 131.085495 922542.0 133.064804 129732.0 133.101135 4935843.0 135.080383 948723.0 135.11673 3091058.0 136.075714 22617.0 137.096054 264615.0 137.132401 653728.0 139.075897 13033.0 139.111725 262473.0 141.070007 59665.0 142.077667 113246.0 143.085358 512812.0 144.093323 69830.0 145.065308 46245.0 145.101151 1461160.0 146.073166 18499.0 146.09668 36304.0 146.109024 125263.0 147.080917 412768.0 147.093323 452517.0 147.116837 3264020.0 148.0755 13014.0 149.096024 2065011.0 149.132355 719153.0 151.111801 128241.0 151.148514 14849.0 153.127625 61511.0 155.085709 132224.0 156.093384 126517.0 157.10112 1008710.0 158.109085 107499.0 159.08107 163550.0 159.11673 1415799.0 160.088364 16946.0 160.124588 127647.0 161.096115 1078777.0 161.132324 1466790.0 162.091476 127549.0 162.104797 25137.0 163.111542 422421.0 163.147827 274925.0 165.127487 69014.0 165.163391 16210.0 169.100967 273891.0 170.109161 70427.0 171.081207 21458.0 171.116669 827133.0 172.124878 50082.0 173.096817 269867.0 173.13237 2191101.0 174.104187 21560.0 174.140259 74999.0 175.112 756810.0 175.14801 3921413.0 177.127182 197545.0 177.163559 657047.0 181.101517 27821.0 182.108887 64555.0 183.116562 311677.0 184.125229 127402.0 185.096603 23721.0 185.13237 373619.0 186.140244 49605.0 187.112183 160228.0 187.14801 776412.0 189.127502 485381.0 189.163605 8063891.0 191.144592 143349.0 191.179184 762086.0 193.158371 15706.0 195.116745 100860.0 196.124985 28923.0 197.13237 531982.0 198.141754 26848.0 199.11261 68689.0 199.147919 1369442.0 200.104019 13739.0 200.155838 21412.0 201.12793 245610.0 201.163483 531609.0 202.121353 29929.0 203.14328 205538.0 203.178314 135286.0 205.158234 16258.0 207.174301 72632.0 209.131332 131744.0 210.14003 19625.0 211.147797 374581.0 212.155579 16253.0 213.126831 60624.0 213.163483 465374.0 214.120911 18571.0 214.171768 12201.0 215.142975 663823.0 215.178741 200473.0 216.137451 238271.0 217.158615 1992532.0 217.196472 63395.0 219.172165 88277.0 221.13208 15009.0 223.148544 135850.0 224.156204 46788.0 225.1633 185819.0 227.142822 29226.0 227.178802 288675.0 228.138397 53780.0 228.188416 17236.0 229.158798 243405.0 229.195297 139379.0 230.154312 25567.0 231.174438 186854.0 233.190231 20861.0 235.146378 21425.0 235.169067 125360.0 237.164398 93921.0 238.171204 51944.0 239.178635 182251.0 240.135971 15367.0 241.158173 62764.0 241.194046 155494.0 242.154556 56775.0 243.174423 72934.0 243.210617 217830.0 244.167908 107423.0 245.189331 173771.0 251.178665 86142.0 252.187225 14690.0 253.194794 559528.0 253.224564 26043.0 255.174438 66291.0 255.210632 119242.0 256.168243 23183.0 257.190125 238286.0 257.221771 21212.0 259.20517 65055.0 263.176361 11747.0 265.195038 91268.0 267.210785 228659.0 268.170807 19860.0 269.189972 66576.0 269.225189 46878.0 271.205109 775044.0 277.178741 318831.0 279.210022 58177.0 281.226044 55502.0 282.185333 51989.0 283.208405 97170.0 284.201141 16193.0 285.221863 97820.0 291.213043 42625.0 293.225708 49173.0 295.240417 17175.0 296.200867 51778.0 297.221191 48321.0 305.225128 57976.0 307.242615 53709.0 310.215485 493247.0 311.2388 20582.0 312.232452 61473.0 319.241302 25157.0 323.234772 16878.0 328.22702 52951.0 331.240723 15684.0 333.257202 44967.0 337.251221 16611.0 338.212311 15130.0 345.240601 17014.0 347.271362 12209.0 352.225342 13857.0 389.320038 235277.0 392.257782 71930.0 404.257202 16851.0 407.330475 363686.0 449.339203 53199.0 467.351562 793331.0 510.370148 44375.0 528.382629 1111241.0 584.711487 22462.0 588.404358 47226056.0 589.402649 124710.0 592.124756 23239.0 605.003174 14429.0 610.390259 13997.0 629.431641 102727.0 633.457214 22734.0 661.465698 15302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120728 PEPMASS=632.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-phenylcarbamoyl)pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO4/c1-24(40)43-30-15-16-36(6)29(33(30,2)3)14-17-38(8)31(36)28(41)22-26-27-23-35(5,32(42)39-25-12-10-9-11-13-25)19-18-34(27,4)20-21-37(26,38)7/h9-13,22,27,29-31H,14-21,23H2,1-8H3,(H,39,42) INCHIAUX=HLIGTICNBKYEOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120728 SCANS=18293 56.49968 2657.0 59.01342 39761.0 61.440399 2715.0 72.733032 2650.0 73.948883 2934.0 82.404167 5170.0 92.050339 316706.0 92.385078 3803.0 115.920273 7137.0 118.66568 2929.0 127.79628 2706.0 131.509521 2775.0 174.093109 13035.0 207.647949 15257.0 257.240234 3355.0 266.984467 4602.0 352.98822 3982.0 391.301636 17873.0 405.313507 3231.0 444.993134 3579.0 451.32312 25739.0 465.33548 6434.0 526.369751 53302.0 586.39032 659420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120729 PEPMASS=586.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(N-phenylcarbamoyl)pentacyclo[12.8.0.0< 2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO4/c1-24(40)43-30-15-16-36(6)29(33(30,2)3)14-17-38(8)31(36)28(41)22-26-27-23-35(5,32(42)39-25-12-10-9-11-13-25)19-18-34(27,4)20-21-37(26,38)7/h9-13,22,27,29-31H,14-21,23H2,1-8H3,(H,39,42) INCHIAUX=HLIGTICNBKYEOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120729 SCANS=18294 91.990089 4805.0 92.050407 2767186.0 92.114029 4708.0 92.282082 4968.0 98.533981 3760.0 99.925949 4515.0 120.046043 4613.0 146.061584 4844.0 168.989426 5771.0 174.092331 149537.0 174.73555 4749.0 178.904068 5095.0 217.159943 7622.0 310.217773 5556.0 375.270294 5231.0 391.30069 320712.0 396.640839 3947.0 405.316772 94715.0 407.331726 7200.0 435.289001 18620.0 451.321808 527759.0 465.338287 141799.0 467.35379 7909.0 493.329285 5776.0 496.322479 24682.0 510.33606 25037.0 512.357361 5887.0 514.934753 4173.0 526.368958 1940724.0 554.328186 7250.0 556.342041 17677.0 570.362854 43098.0 582.691345 9007.0 585.413147 8155.0 586.390564 8717461.0 590.123535 6792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120730 PEPMASS=389.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-(3-cyano-4,6-diphenyl-2-pyridylthio)propanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C)Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N INCHI=InChI=1S/C23H20N2O2S/c1-3-27-23(26)16(2)28-22-20(15-24)19(17-10-6-4-7-11-17)14-21(25-22)18-12-8-5-9-13-18/h4-14,16H,3H2,1-2H3 INCHIAUX=UYKHSYATOFJBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120730 SCANS=18295 52.851601 3298.0 53.03896 5537.0 58.995461 42328.0 68.215858 2840.0 76.910316 3042.0 86.125427 2904.0 95.048859 4851.0 102.716454 2876.0 131.01387 2920.0 136.213165 3199.0 140.049118 5484.0 169.065308 3513.0 178.064636 14979.0 179.059601 5150.0 184.021317 4720.0 184.887802 6193.0 196.075287 28370.0 203.061127 4876.0 203.083389 5449.0 205.061951 4028.0 210.036865 18812.0 211.032883 3476.0 212.05365 7339.0 215.084808 13051.0 216.092468 6156.0 219.080139 6999.0 221.070343 16616.0 227.072021 41970.0 228.080353 147780.0 230.096039 30713.0 237.047287 16167.0 241.088257 5149.0 253.07695 5912.0 254.096802 43717.0 255.091141 868459.0 256.107574 3767.0 257.10675 1109852.0 261.063385 4338.0 266.082031 5811.0 269.106018 6906.0 270.114716 18797.0 271.121887 61721.0 274.067749 80879.0 275.074341 4210.0 281.106964 292613.0 282.114746 59911.0 283.122162 48194.0 287.063202 53782.0 288.083649 190891.0 289.078644 460301.0 297.060303 17586.0 298.067169 23064.0 299.062897 33553.0 300.070892 296171.0 313.078674 95824.0 314.086548 79162.0 315.094299 3770564.0 317.111725 5138.0 343.089203 1012207.0 361.100128 6787.0 389.130951 1544715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120731 PEPMASS=411.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-(3-cyano-4,6-diphenyl-2-pyridylthio)propanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C)Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N INCHI=InChI=1S/C23H20N2O2S/c1-3-27-23(26)16(2)28-22-20(15-24)19(17-10-6-4-7-11-17)14-21(25-22)18-12-8-5-9-13-18/h4-14,16H,3H2,1-2H3 INCHIAUX=UYKHSYATOFJBMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120731 SCANS=18296 53.20153 2426.0 53.700069 2575.0 65.394279 2544.0 73.953537 2991.0 92.376877 2513.0 115.680496 2541.0 118.660599 3355.0 135.043716 3115.0 167.723618 3157.0 184.501465 2998.0 279.088379 8949.0 281.116302 13618.0 287.765808 2561.0 311.060608 10995.0 375.313965 3011.0 411.11264 1752258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120732 PEPMASS=374.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H15N5O4S/c1-21-13-12(14(23)18-8-17-13)20-16(21)26-7-11(22)19-10-6-4-3-5-9(10)15(24)25-2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=ILCNEOMCPLRRAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120732 SCANS=18297 70.403748 2774.0 76.549362 2675.0 82.406281 2973.0 85.075348 2428.0 92.380699 2830.0 118.660507 3309.0 120.044273 10889.0 120.080597 11379.0 132.044052 22063.0 133.052078 14407.0 137.045776 19111.0 139.991455 5811.0 146.023468 3318.0 148.039261 13192.0 149.045914 18082.0 150.053833 32288.0 150.995117 4164.0 151.061386 133144.0 153.024567 3108.0 161.046127 10971.0 162.054474 44855.0 163.061188 67793.0 164.015579 2982.0 168.022125 12051.0 181.017593 331436.0 182.025391 93027.0 183.033295 3876.0 186.444061 2666.0 192.011627 21085.0 195.03334 940520.0 213.044556 4546.0 219.912521 2486.0 220.64241 2535.0 222.04628 3594.0 223.028122 1241926.0 236.059372 5609.0 295.640564 2663.0 309.084503 4201.0 324.054871 33079.0 342.064575 78878.0 374.09021 31694.0 574.098206 2863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120733 PEPMASS=372.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H15N5O4S/c1-21-13-12(14(23)18-8-17-13)20-16(21)26-7-11(22)19-10-6-4-3-5-9(10)15(24)25-2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=ILCNEOMCPLRRAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120733 SCANS=18298 57.975342 14793.0 62.191059 2981.0 62.912979 2848.0 65.998367 2971.0 68.216393 2534.0 77.721199 2446.0 79.030052 27110.0 90.979317 3651.0 90.985893 201988.0 92.05056 430627.0 104.30542 3144.0 104.312233 3659.0 106.041206 13850.0 112.593674 2549.0 131.038116 3355.0 131.976685 2839.0 134.023514 18055.0 136.040405 757088.0 137.047302 20931.0 138.013184 12510.0 147.031387 15794.0 148.039215 6109.0 149.007355 20333.0 149.046921 234814.0 152.028763 3763.0 163.062683 13615.0 164.017181 3297.0 164.058075 32953.0 167.017487 3879.0 179.003326 84483.0 179.056824 2652.0 180.011185 611829.0 181.019012 147127.0 186.043243 3382.0 190.037521 23878.0 192.011322 11707.0 193.019058 22636.0 194.029129 3160.0 195.034637 218945.0 212.057922 3226.0 221.014053 11554.0 222.023102 3465.0 235.92601 10992.0 238.197662 3004.0 239.081375 13379.0 241.724548 2311.0 266.067993 16149.0 298.093567 14295.0 298.498627 2656.0 301.038116 2930.0 340.050537 3692.0 363.863342 2923.0 372.023987 5774.0 372.076935 140567.0 404.624115 3097.0 446.20639 2985.0 707.816223 3180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120734 PEPMASS=396.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H15N5O4S/c1-21-13-12(14(23)18-8-17-13)20-16(21)26-7-11(22)19-10-6-4-3-5-9(10)15(24)25-2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=ILCNEOMCPLRRAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120734 SCANS=18299 60.85363 2815.0 79.265862 3116.0 92.384209 3701.0 98.689568 3362.0 130.913818 2774.0 156.041641 6614.0 157.981979 3729.0 173.043488 18810.0 204.007355 306406.0 213.038025 6076.0 214.046875 6322.0 217.015289 11834.0 245.01001 63647.0 245.035919 5152.0 246.019608 16418.0 283.869141 3308.0 325.074951 2905.0 364.046753 120558.0 391.351776 3001.0 396.072906 5823177.0 416.130127 2905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120735 PEPMASS=745.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H15N5O4S/c1-21-13-12(14(23)18-8-17-13)20-16(21)26-7-11(22)19-10-6-4-3-5-9(10)15(24)25-2/h3-6,8H,7H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=ILCNEOMCPLRRAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120735 SCANS=18300 71.178589 2836.0 73.967598 3548.0 78.85228 2797.0 80.127663 2837.0 80.13356 2717.0 82.415024 2933.0 90.377357 3245.0 90.98587 25606.0 92.0504 36720.0 92.396072 3679.0 104.305763 3219.0 116.496971 2918.0 136.040421 48547.0 149.046967 13772.0 156.650955 3612.0 179.002991 4510.0 180.011383 48616.0 181.01944 14372.0 195.034317 15049.0 203.92923 3158.0 208.368286 13007.0 208.38887 3787.0 238.742523 3037.0 246.614471 3307.0 302.745087 3136.0 311.970825 3437.0 317.190796 3429.0 372.07608 45412.0 446.493713 3245.0 499.325653 3278.0 566.093445 3440.0 712.64624 3724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120736 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(15S,17S,2R,14R)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo [8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=HDEDWNHZBWFQCB-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120736 SCANS=18301 53.039009 12377.0 55.018219 5218.0 55.054642 6120.0 55.18755 3204.0 61.028679 4460.0 62.976841 3115.0 65.038788 5449.0 67.054649 42682.0 69.033829 6206.0 69.070129 19254.0 71.0494 4184.0 79.054482 53049.0 81.070137 63895.0 82.438828 3641.0 83.049309 42000.0 91.054413 242015.0 92.42247 4039.0 93.07003 84649.0 95.04911 15836.0 95.085487 54361.0 97.058258 5792.0 97.064941 138736.0 97.072037 5266.0 99.043983 14407.0 103.03923 3313.0 103.054047 12485.0 104.335892 3303.0 105.069977 160954.0 107.04908 15581.0 107.08564 55875.0 109.039818 58715.0 109.064827 70070.0 109.101021 11940.0 111.080498 7180.0 115.054329 17277.0 117.069794 61334.0 119.076172 5099.0 119.085602 91386.0 121.064796 959234.0 121.101089 20047.0 123.080452 132780.0 128.062103 44365.0 129.069885 69617.0 130.077545 12775.0 130.677551 3481.0 131.085526 104556.0 133.064835 15073.0 133.101013 34077.0 135.070435 3517.0 135.080612 60321.0 135.116776 14135.0 137.096252 14536.0 141.069916 59495.0 142.07756 31019.0 143.085526 154767.0 144.092758 7491.0 145.06459 15339.0 145.101089 149741.0 146.109024 12154.0 147.08049 42539.0 147.116745 153015.0 148.087952 4215.0 149.096283 18981.0 149.132187 15646.0 151.074814 5066.0 153.069687 5407.0 154.077698 12751.0 155.085403 88779.0 156.09317 7347.0 157.064926 13898.0 157.101166 88035.0 158.07132 4886.0 158.108963 3595.0 159.0802 30995.0 159.116913 52735.0 160.075623 4268.0 160.089172 3791.0 161.095917 44073.0 161.132202 14854.0 163.11171 74919.0 165.069855 16311.0 166.077133 3538.0 167.08609 39471.0 168.093277 14118.0 169.076859 6822.0 169.101044 87667.0 170.108643 3844.0 171.067062 11988.0 171.081497 30707.0 171.116547 43419.0 172.124527 12980.0 173.096207 58535.0 173.132629 24028.0 174.102936 3150.0 175.111465 33465.0 177.128708 3433.0 178.07634 4276.0 179.08548 23978.0 180.093399 14725.0 181.100983 44653.0 182.10968 6741.0 183.07962 6065.0 183.116898 50663.0 185.096191 30714.0 185.132294 51655.0 187.086716 19982.0 187.11116 44748.0 187.147324 5115.0 189.127472 18834.0 192.092545 6828.0 193.1017 26737.0 194.108536 15926.0 195.116501 38545.0 196.123779 3922.0 197.096451 17430.0 197.131592 26719.0 199.088257 5499.0 199.111526 18070.0 201.127502 13877.0 204.093079 3021.0 205.100189 6601.0 205.121353 5095.0 206.108551 6413.0 207.116272 30031.0 208.125122 4904.0 209.132553 64286.0 211.111099 13419.0 211.148254 26513.0 213.127579 15710.0 217.101181 4737.0 218.109146 3967.0 219.116531 14779.0 221.131699 22894.0 223.111435 12487.0 223.1483 19709.0 225.127365 21798.0 225.163406 14501.0 227.142593 16460.0 232.12532 5078.0 233.132339 12737.0 235.109955 4005.0 235.147903 11951.0 237.127792 6121.0 237.164627 5944.0 238.121719 3426.0 239.143234 31121.0 239.177948 3958.0 240.113281 5051.0 241.157913 5083.0 242.165604 3826.0 243.173859 3784.0 247.148163 6604.0 249.163498 45469.0 251.142288 34827.0 251.178467 20735.0 252.151123 7505.0 253.15831 105304.0 261.162933 5540.0 262.121765 27008.0 263.178619 4979.0 265.158936 15853.0 266.165985 5921.0 267.174103 120209.0 268.181671 55316.0 269.154602 15518.0 269.189178 104006.0 273.162415 5539.0 279.174225 54310.0 281.15332 12660.0 281.190216 25425.0 285.184875 4172.0 286.194916 5468.0 287.199188 23735.0 291.174744 39969.0 296.12561 22363.0 297.184998 98761.0 299.164886 3746.0 309.184723 140720.0 315.194885 11973.0 327.19516 206753.0 329.210999 3298.0 345.205658 174853.0 358.153229 3475.0 387.178833 53858.0 405.098419 12201.0 405.227448 534175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120737 PEPMASS=449.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(15S,17S,2R,14R)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo [8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-yl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=HDEDWNHZBWFQCB-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120737 SCANS=18302 56.72966 2199.0 57.93911 2090.0 59.013378 35747.0 69.984108 3402.0 73.979851 2652.0 73.984756 2520.0 82.427368 2424.0 91.501091 2557.0 128.347397 2522.0 137.060989 5218.0 145.137299 2435.0 159.872833 2709.0 160.04126 4135.0 189.092606 4287.0 190.528854 2432.0 343.192383 40690.0 403.210693 5175.0 437.337433 2262.0 449.217316 9713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120738 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(15S,17S,2R,14R)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo [8.7.0.0<2,7>.0<11,15>]heptadec-6-en-14-yl acetate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C INCHI=InChI=1S/C23H32O6/c1-13(25)29-23(19(28)12-24)9-7-17-16-5-4-14-10-15(26)6-8-21(14,2)20(16)18(27)11-22(17,23)3/h10,16-18,20,24,27H,4-9,11-12H2,1-3H3/t16?,17?,18-,20?,21-,22-,23-/m0/s1 INCHIAUX=HDEDWNHZBWFQCB-KPYZGQEZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120738 SCANS=18303 55.097061 2221.0 75.652733 2295.0 82.435097 2427.0 85.964256 2591.0 130.255676 2195.0 133.752625 2476.0 142.008194 2910.0 162.138962 2565.0 202.571564 2316.0 210.052582 6251.0 237.119843 2949.0 267.079834 2891.0 278.147247 2676.0 441.910706 2339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120739 PEPMASS=449.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}sulfonyl)pyrrolidin-2-yl acet ate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2S(=O)(=O)N2CCCC2OC(C)=O)c1 INCHI=InChI=1S/C21H24N2O7S/c1-14(24)30-20-9-6-10-23(20)31(26,27)19-8-5-4-7-18(19)22-21(25)15-11-16(28-2)13-17(12-15)29-3/h4-5,7-8,11-13,20H,6,9-10H2,1-3H3,(H,22,25) INCHIAUX=XQUDPNNCEUPWIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120739 SCANS=18304 53.03912 38213.0 66.046669 5357.0 66.742699 3743.0 68.026093 12800.0 70.065552 1310512.0 77.039017 4884.0 79.018143 21304.0 79.054497 54217.0 81.033821 6574.0 81.070183 5607.0 91.095978 3279.0 92.02581 31355.0 92.377052 3336.0 93.033302 3595.0 94.041512 34488.0 95.049362 24531.0 105.033119 6921.0 107.012733 21849.0 107.048927 12791.0 109.064911 81546.0 122.03624 467603.0 125.059677 94485.0 125.069397 5259.0 130.086334 1688137.0 132.372162 3159.0 135.05542 35998.0 137.060074 18151.0 138.06752 74647.0 140.016602 4510.0 152.023178 3365.0 155.070251 1142287.0 160.796097 2878.0 165.054688 1846965.0 178.086502 16902.0 198.054794 47161.0 210.408829 3535.0 210.427307 3813.0 213.078568 27013.0 229.872986 3508.0 241.073196 15505.0 255.321716 3982.0 256.096771 19506.0 320.058411 1160005.0 368.327087 3648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120740 PEPMASS=471.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}sulfonyl)pyrrolidin-2-yl acet ate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2S(=O)(=O)N2CCCC2OC(C)=O)c1 INCHI=InChI=1S/C21H24N2O7S/c1-14(24)30-20-9-6-10-23(20)31(26,27)19-8-5-4-7-18(19)22-21(25)15-11-16(28-2)13-17(12-15)29-3/h4-5,7-8,11-13,20H,6,9-10H2,1-3H3,(H,22,25) INCHIAUX=XQUDPNNCEUPWIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120740 SCANS=18305 55.16164 3099.0 58.296761 2594.0 65.064934 2581.0 72.786087 2413.0 88.119713 2883.0 89.586151 3716.0 92.047287 3350.0 92.380829 2906.0 102.345673 3129.0 142.948303 2700.0 146.308273 2878.0 224.087173 3403.0 273.71875 3067.0 324.851257 3137.0 342.040527 5583.0 429.947601 36030.0 456.098022 3996.0 471.11969 2918868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120741 PEPMASS=447.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-({2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}sulfonyl)pyrrolidin-2-yl acet ate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2S(=O)(=O)N2CCCC2OC(C)=O)c1 INCHI=InChI=1S/C21H24N2O7S/c1-14(24)30-20-9-6-10-23(20)31(26,27)19-8-5-4-7-18(19)22-21(25)15-11-16(28-2)13-17(12-15)29-3/h4-5,7-8,11-13,20H,6,9-10H2,1-3H3,(H,22,25) INCHIAUX=XQUDPNNCEUPWIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120741 SCANS=18306 68.995689 15839.0 70.077057 2409.0 72.861832 2202.0 92.391083 2953.0 92.995796 3635.0 95.013977 34304.0 96.993477 2646.0 100.65654 2527.0 104.296303 2759.0 104.304031 3214.0 107.026482 2256.0 112.985672 19941.0 118.670914 2483.0 118.992813 5097.0 119.971657 3211.0 123.008743 3527.0 130.993607 3257.0 136.235107 3385.0 137.061356 13810.0 138.032944 5038.0 146.532959 2558.0 146.961288 65517.0 157.994659 3121.0 174.956192 114781.0 174.972488 4895.0 240.067307 5084.0 241.074539 43013.0 242.943985 58578.0 242.986893 5563.0 256.098022 128842.0 266.989868 4774.0 310.934021 11257.0 320.059418 76573.0 340.984497 2988.0 406.9758 3118.0 426.976074 3709.0 446.979156 15958.0 832.846924 2510.0 886.556152 2561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120742 PEPMASS=397.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-cyclopropylace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C22H21ClN2O3/c1-13-18(12-21(26)24-16-7-8-16)19-11-17(28-2)9-10-20(19)25(13)22(27)14-3-5-15(23)6-4-14/h3-6,9-11,16H,7-8,12H2,1-2H3,(H,24,26) INCHIAUX=PHXOAJMVLUFUDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120742 SCANS=18307 50.015591 28057.0 50.15593 2999.0 51.02087 5297.0 51.023399 114667.0 53.002689 3238.0 55.018318 13335.0 58.065559 206903.0 60.580528 2976.0 62.963402 3224.0 66.744423 2746.0 69.033699 4461.0 72.984444 2922.0 74.015717 3366.0 75.023064 29601.0 79.018021 42468.0 86.999733 236071.0 88.978897 3573.0 91.054329 6982.0 98.090187 3200.0 110.999359 21080.0 111.043793 4111.0 114.926773 3164.0 114.994011 34470.0 119.085403 138073.0 126.994293 2941.0 129.009979 79834.0 129.979309 2808.0 136.21228 3681.0 138.994415 4204678.0 139.57547 2911.0 160.076813 4229.0 174.091324 34159.0 180.048889 3343.0 224.727478 2887.0 241.13356 2863.0 270.068024 13327.0 312.077789 526916.0 327.081573 4489.0 340.072418 17435.0 378.121277 2925.0 379.120392 39559.0 384.862518 3479.0 384.986298 2774.0 397.130829 127296.0 397.190735 5847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120743 PEPMASS=419.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-cyclopropylace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C22H21ClN2O3/c1-13-18(12-21(26)24-16-7-8-16)19-11-17(28-2)9-10-20(19)25(13)22(27)14-3-5-15(23)6-4-14/h3-6,9-11,16H,7-8,12H2,1-2H3,(H,24,26) INCHIAUX=PHXOAJMVLUFUDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120743 SCANS=18308 73.949997 3316.0 79.906387 2506.0 94.682533 2274.0 118.647079 2952.0 212.07663 3321.0 253.10704 3048.0 347.610901 3118.0 378.113312 2735.0 419.112457 1861238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120744 PEPMASS=441.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-cyclopropylace tamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C22H21ClN2O3/c1-13-18(12-21(26)24-16-7-8-16)19-11-17(28-2)9-10-20(19)25(13)22(27)14-3-5-15(23)6-4-14/h3-6,9-11,16H,7-8,12H2,1-2H3,(H,24,26) INCHIAUX=PHXOAJMVLUFUDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120744 SCANS=18309 53.40731 2208.0 54.263271 2377.0 60.008541 2828.0 79.353783 2421.0 92.394829 3182.0 92.995644 2767.0 112.985878 2699.0 116.995789 2739.0 118.670341 2651.0 119.955849 2497.0 134.605896 2301.0 146.961472 13485.0 154.990601 9998.0 174.956345 5837.0 208.454941 3120.0 208.474304 4755.0 216.990417 2321.0 266.986755 17768.0 304.914673 11441.0 314.315308 2350.0 316.984161 16301.0 336.990051 9843.0 440.977478 4624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120745 PEPMASS=431.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-cyclopropylace tamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C22H21ClN2O3/c1-13-18(12-21(26)24-16-7-8-16)19-11-17(28-2)9-10-20(19)25(13)22(27)14-3-5-15(23)6-4-14/h3-6,9-11,16H,7-8,12H2,1-2H3,(H,24,26) INCHIAUX=PHXOAJMVLUFUDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120745 SCANS=18310 54.989281 2298.0 60.17421 2269.0 67.763474 2268.0 73.059341 2256.0 75.05455 2279.0 75.446617 2219.0 82.415497 2365.0 118.99263 3091.0 136.231384 2701.0 139.263748 2368.0 156.584534 2446.0 156.987747 3713.0 172.081924 2249.0 183.697983 2218.0 189.88356 2588.0 191.536926 2712.0 266.988007 3386.0 278.986359 5567.0 282.06485 2524.0 349.74295 2951.0 390.98114 4875.0 410.979218 4184.0 430.974854 28066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120746 PEPMASS=311.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl )prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14O5/c19-14(13-3-6-15-18(10-13)21-8-7-20-15)4-1-12-2-5-16-17(9-12)23-11-22-16/h1-6,9-10H,7-8,11H2/b4-1+ INCHIAUX=MAKLCKLUFVSVCF-DAFODLJHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120746 SCANS=18311 63.02364 124384.0 63.12051 16245.0 65.732437 15693.0 66.780457 19032.0 68.997559 39146.0 69.033813 33800.0 79.054489 162505.0 89.038681 5833732.0 91.054283 265107.0 93.033684 30781.0 95.012863 22949.0 96.473389 18813.0 105.033234 19289.0 107.012558 352174.0 111.043427 34726.0 117.033386 8152619.0 119.049553 18448.0 123.043694 22957.0 124.344421 17324.0 130.064804 19122.0 133.028336 110489.0 135.043854 3298606.0 136.052612 17110.0 145.028259 17702850.0 147.043823 3733976.0 149.060181 24135.0 151.038589 71740.0 153.055283 153627.0 153.069107 22291.0 158.059631 240391.0 158.428665 18868.0 161.059555 196586.0 163.038651 14286419.0 175.038742 20684670.0 181.064545 23570.0 186.054657 1022554.0 187.058121 16910.0 189.05423 963565.0 197.059464 31408.0 225.091156 67586.0 253.085861 94921.0 281.080994 21296.0 283.096069 159828.0 293.080933 32558.0 311.090668 28639462.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120747 PEPMASS=333.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl )prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H14O5/c19-14(13-3-6-15-18(10-13)21-8-7-20-15)4-1-12-2-5-16-17(9-12)23-11-22-16/h1-6,9-10H,7-8,11H2/b4-1+ INCHIAUX=MAKLCKLUFVSVCF-DAFODLJHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120747 SCANS=18312 58.825562 2260.0 71.886864 2493.0 73.988838 3157.0 79.328957 1954.0 82.43927 2261.0 106.946999 2268.0 114.538742 2600.0 196.459061 2228.0 288.679657 2664.0 333.072296 83709.0 333.202271 12926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120748 PEPMASS=501.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl][2-(2-methoxyphenyl)-1,3-dioxobenz o[c]azolin-5-yl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C=CC(=O)c4ccccc4)cc3)cc2C1=O INCHI=InChI=1S/C31H22N2O5/c1-38-28-10-6-5-9-26(28)33-30(36)24-17-14-22(19-25(24)31(33)37)29(35)32-23-15-11-20(12-16-23)13-18-27(34)21-7-3-2-4-8-21/h2-19H,1H3,(H,32,35)/b18-13+ INCHIAUX=SBJJDACRXMEUBL-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120748 SCANS=18313 55.18224 20093.0 66.756653 27913.0 68.997673 33088.0 72.037552 17768.0 72.718529 22784.0 92.050453 193963.0 93.034416 37656.0 95.064659 20198.0 101.039589 85416.0 105.021896 24841.0 105.996857 18014.0 106.00563 76453.0 114.034851 127791.0 118.029984 391225.0 118.066048 22688.0 118.675552 19299.0 121.016998 23876.0 123.008842 134738.0 127.77346 19422.0 131.037292 21249.0 134.024765 1986934.0 135.008881 243065.0 136.240738 22526.0 140.049622 29502.0 142.029663 173103.0 143.496597 18958.0 144.045532 27259.0 145.029099 42757.0 146.025085 20012.0 147.045242 88251.0 155.037857 43357.0 158.024582 171389.0 160.040054 22298.0 164.050476 171971.0 168.045929 273123.0 175.999268 268872.0 180.043655 29401.0 181.053391 575570.0 184.040405 327161.0 186.055679 125045.0 192.028336 23474.0 192.0457 594307.0 192.081512 170955.0 194.097672 301307.0 196.040543 1260180.0 197.048279 2750947.0 208.011246 104398.0 208.040192 216532.0 208.269455 21405.0 209.048218 1235388.0 210.056046 133921.0 211.02652 36234.0 212.035324 610837.0 212.069794 27588.0 213.042953 120643.0 218.060272 41866.0 220.07663 216233.0 223.077194 139237.0 224.035934 202178.0 225.043213 2463326.0 226.050156 131220.0 226.087433 1588011.0 227.058914 31613.0 236.035492 99485.0 237.04306 122057.0 238.050323 173440.0 240.030304 943564.0 241.038605 172189.0 248.071655 638650.0 253.039993 28530.0 256.061523 124021.0 268.059998 46958.0 270.077301 10493066.0 296.05481 282205.0 309.091583 24073.0 381.087311 76145.0 396.111267 76977.0 413.132721 71163.0 441.12262 112950.0 457.117706 93488.0 458.127441 37228.0 485.113617 99621.0 486.121002 114358.0 499.129181 26189.0 500.141174 38340.0 501.145813 58454632.0 502.151123 38864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120749 PEPMASS=503.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl][2-(2-methoxyphenyl)-1,3-dioxobenz o[c]azolin-5-yl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C=CC(=O)c4ccccc4)cc3)cc2C1=O INCHI=InChI=1S/C31H22N2O5/c1-38-28-10-6-5-9-26(28)33-30(36)24-17-14-22(19-25(24)31(33)37)29(35)32-23-15-11-20(12-16-23)13-18-27(34)21-7-3-2-4-8-21/h2-19H,1H3,(H,32,35)/b18-13+ INCHIAUX=SBJJDACRXMEUBL-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120749 SCANS=18314 50.015659 92361.0 51.02343 99145.0 53.039131 224422.0 55.01836 53788.0 59.719818 8641.0 60.540352 10484.0 63.023129 10677.0 65.039047 507276.0 71.437027 9389.0 71.57502 8632.0 73.955353 12469.0 74.015587 54932.0 74.480133 8409.0 75.023247 219379.0 76.031273 11039.0 77.038849 115066.0 79.054581 16636.0 81.033813 150436.0 90.776466 9200.0 91.054451 300937.0 92.049179 10865.0 95.049309 752553.0 101.052002 8555.0 102.046318 30811.0 103.017937 5652495.0 103.054283 1968613.0 104.049683 11161.0 104.755257 9021.0 105.033577 8754649.0 105.312866 9537.0 107.049278 17060.0 115.054207 56188.0 116.04969 19788.0 117.070572 12106.0 119.049217 673173.0 119.887573 8528.0 120.044693 128129.0 121.028313 40024.0 123.043968 43073.0 127.054771 10749.0 127.818947 8347.0 128.048508 9039.0 130.041672 42196.0 130.064865 20057.0 131.049271 2488944.0 132.044067 40673.0 133.028488 41688.0 136.01561 265468.0 139.054398 16976.0 141.07016 11720.0 144.044952 35568.0 145.052597 16901.0 145.064774 202716.0 146.023376 13272.0 147.044144 865878.0 152.062408 51882.0 153.057388 40729.0 153.07019 93162.0 154.065399 15215.0 155.049149 43531.0 160.015381 9427.0 161.024231 10126.0 164.009995 77446.0 165.018112 125741.0 165.069885 132145.0 166.064713 78045.0 167.071671 28730.0 167.085571 41582.0 168.057892 10632.0 168.080643 48967.0 169.051132 15974.0 169.065399 65925.0 170.060181 72830.0 172.075607 21440.0 177.070496 16300.0 178.064636 243749.0 178.078369 244337.0 179.048615 12120.0 179.086227 135665.0 180.080826 333494.0 181.064941 56854.0 182.059677 87406.0 189.070007 39268.0 193.053131 69945.0 193.08876 19584.0 194.039886 23969.0 194.060089 577269.0 194.091995 60663.0 195.065231 113386.0 196.039673 70968.0 196.075562 159824.0 198.055267 52499.0 200.071396 17703.0 204.08075 49768.0 205.065338 9798.0 206.060028 941562.0 206.092834 101739.0 207.081909 310240.0 208.075577 198319.0 209.04454 94220.0 210.054169 116227.0 211.062271 80136.0 211.130142 15785.0 213.04187 38295.0 214.049301 105322.0 220.039001 58811.0 222.054855 214364.0 222.091965 64335.0 223.076004 20027.0 224.070389 195512.0 225.042633 48565.0 225.091614 115548.0 226.049133 21277.0 227.056976 51961.0 228.064804 33448.0 230.043274 34807.0 234.055069 140747.0 236.072311 13220.0 237.041916 1234578.0 238.048584 86432.0 239.057968 14068.0 240.065094 161689.0 241.037109 61857.0 244.060287 850239.0 248.070724 10409.0 250.050354 48624.0 252.065399 269021.0 253.036713 422562.0 254.080521 64287.0 255.052322 91895.0 256.061005 13727.0 257.033295 14914.0 264.051514 10970.0 265.03653 60177.0 266.044586 3820873.0 267.052704 97630.0 269.032104 57206.0 270.039368 170362.0 270.075531 38411.0 271.047272 13723.0 279.074707 47902.0 280.060181 4313491.0 284.055115 2500867.0 285.061676 67378.0 295.557037 9111.0 308.105164 10194.0 373.117737 725224.0 393.088409 16482.0 398.147003 10349.0 404.069946 9832.0 407.103973 16780.0 425.113342 154911.0 461.148254 50268.0 471.133392 435854.0 485.148865 605734.0 487.124939 10286.0 503.159637 12119642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120750 PEPMASS=525.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl][2-(2-methoxyphenyl)-1,3-dioxobenz o[c]azolin-5-yl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C=CC(=O)c4ccccc4)cc3)cc2C1=O INCHI=InChI=1S/C31H22N2O5/c1-38-28-10-6-5-9-26(28)33-30(36)24-17-14-22(19-25(24)31(33)37)29(35)32-23-15-11-20(12-16-23)13-18-27(34)21-7-3-2-4-8-21/h2-19H,1H3,(H,32,35)/b18-13+ INCHIAUX=SBJJDACRXMEUBL-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120750 SCANS=18315 66.740753 3135.0 84.469223 3173.0 92.371323 2730.0 92.377197 3817.0 105.033707 3119.0 136.204468 3842.0 178.593964 2825.0 190.34494 3299.0 210.191452 5857.0 450.834534 2749.0 525.141968 2298494.0 529.788818 3241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120751 PEPMASS=1003.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl][2-(2-methoxyphenyl)-1,3-dioxobenz o[c]azolin-5-yl]carboxamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C=CC(=O)c4ccccc4)cc3)cc2C1=O INCHI=InChI=1S/C31H22N2O5/c1-38-28-10-6-5-9-26(28)33-30(36)24-17-14-22(19-25(24)31(33)37)29(35)32-23-15-11-20(12-16-23)13-18-27(34)21-7-3-2-4-8-21/h2-19H,1H3,(H,32,35)/b18-13+ INCHIAUX=SBJJDACRXMEUBL-QGOAFFKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120751 SCANS=18316 69.730057 4100.0 76.330627 4341.0 134.024994 19120.0 136.227371 4790.0 147.6241 4470.0 157.994614 4426.0 196.040726 5711.0 197.048584 26126.0 209.048706 6504.0 225.043579 17595.0 226.086838 6927.0 240.030334 7092.0 268.060272 4230.0 270.07724 141618.0 293.493317 5090.0 369.041473 4234.0 485.992096 5122.0 501.14563 716022.0 565.927979 4944.0 908.09198 5359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120752 PEPMASS=494.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MLS001212214 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C25H26FNO7/c1-30-20-10-16(11-21(31-2)23(20)32-3)22-18(24(28)33-4)13-27(14-19(22)25(29)34-5)12-15-6-8-17(26)9-7-15/h6-11,13-14,22H,12H2,1-5H3 INCHIAUX=FWLARKPWDNSLGG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120752 SCANS=18317 136.635696 3273.0 185.403275 3045.0 344.12439 2825.0 357.775452 3005.0 479.130554 19850.0 494.158264 2703486.0 512.168396 77179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120753 PEPMASS=326.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-(2-furylmethyl)-3-indol-2-ylpropanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1cc2ccccc2[nH]1)C(O)=NCc1ccco1 INCHI=InChI=1S/C18H19N3O3/c1-12(22)20-17(18(23)19-11-15-6-4-8-24-15)10-14-9-13-5-2-3-7-16(13)21-14/h2-9,17,21H,10-11H2,1H3,(H,19,23)(H,20,22) INCHIAUX=LSORZVAMUDAQEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120753 SCANS=18318 51.02346 3489.0 53.039089 37283.0 55.018299 49789.0 58.810661 3445.0 60.044819 7781.0 78.91748 3181.0 81.03373 1803278.0 82.403053 3734.0 98.05999 106178.0 98.346764 3321.0 99.329964 3597.0 104.293877 5085.0 111.516487 3386.0 115.054077 29920.0 117.057381 21968.0 118.064934 45423.0 130.065018 395230.0 132.080688 878290.0 142.065018 126024.0 142.077515 4020.0 144.080475 25950.0 146.060028 67805.0 154.064911 14159.0 156.080597 32799.0 157.075409 6414.0 158.060242 6630.0 158.083755 104737.0 159.091553 3208648.0 160.075623 165830.0 163.074814 5505.0 167.072357 41838.0 168.081497 5326.0 169.075836 447503.0 170.059799 565879.0 171.091385 31774.0 180.080093 31878.0 181.089325 4117.0 182.097061 27660.0 183.0914 139220.0 184.075562 53377.0 185.070068 4058.0 187.086365 504410.0 188.070251 42658.0 191.070847 5886.0 192.080536 29551.0 193.088211 14899.0 194.09639 59182.0 196.075806 42237.0 199.087189 4339.0 200.094711 4743.0 201.10202 1565876.0 204.080627 82831.0 210.091095 112466.0 211.086533 83818.0 213.101807 15816.0 213.665329 4233.0 220.075729 3984.0 222.090988 418870.0 229.096832 1082946.0 239.116455 27628.0 241.09642 5120.0 249.1017 13591.0 250.085617 43033.0 267.110962 32004.0 268.098755 3928.0 281.127655 69650.0 284.139191 5292.0 285.074738 13202.0 291.111847 3654.0 303.083008 4515.0 309.122833 37160.0 310.255707 3819.0 326.142059 17771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120754 PEPMASS=348.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-(2-furylmethyl)-3-indol-2-ylpropanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1cc2ccccc2[nH]1)C(O)=NCc1ccco1 INCHI=InChI=1S/C18H19N3O3/c1-12(22)20-17(18(23)19-11-15-6-4-8-24-15)10-14-9-13-5-2-3-7-16(13)21-14/h2-9,17,21H,10-11H2,1H3,(H,19,23)(H,20,22) INCHIAUX=LSORZVAMUDAQEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120754 SCANS=18319 57.946621 2867.0 67.498322 2566.0 82.407333 3340.0 251.07901 12268.0 267.878418 3591.0 301.324402 3194.0 330.120331 21809.0 348.131195 4221832.0 370.469818 2934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120755 PEPMASS=324.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-(2-furylmethyl)-3-indol-2-ylpropanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1cc2ccccc2[nH]1)C(O)=NCc1ccco1 INCHI=InChI=1S/C18H19N3O3/c1-12(22)20-17(18(23)19-11-15-6-4-8-24-15)10-14-9-13-5-2-3-7-16(13)21-14/h2-9,17,21H,10-11H2,1H3,(H,19,23)(H,20,22) INCHIAUX=LSORZVAMUDAQEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120755 SCANS=18320 53.70018 2711.0 58.029449 31147.0 59.783241 2974.0 61.988041 4653.0 66.034538 117523.0 67.018517 119875.0 68.050194 39109.0 69.03035 4743.0 69.034233 78751.0 70.029503 36807.0 71.02478 15848.0 73.040421 301175.0 73.976257 2824.0 74.02446 3929.0 76.904388 2790.0 78.03437 3179.0 79.018623 56139.0 83.024651 16657.0 83.050217 3303.0 86.024384 6083.0 92.050423 11309.0 92.406502 3118.0 94.029793 19277.0 96.045357 1363373.0 96.325188 2721.0 97.029251 2912.0 97.04055 19568.0 97.52887 2499.0 98.024643 38477.0 104.318069 2576.0 108.045212 11988.0 109.040459 18127.0 110.060959 52906.0 115.051086 65501.0 125.748062 2843.0 134.83963 3354.0 135.056473 3711.0 136.039917 18008.0 142.066116 42193.0 151.050583 3801.0 153.066742 845302.0 168.045227 6073.0 185.453018 3075.0 193.061249 15378.0 195.077179 797613.0 209.358978 3802.0 209.378448 9120.0 220.702942 3143.0 265.098175 31021.0 282.123108 27213.0 324.135101 623419.0 346.507629 3131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120756 PEPMASS=370.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-(2-furylmethyl)-3-indol-2-ylpropanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1cc2ccccc2[nH]1)C(O)=NCc1ccco1 INCHI=InChI=1S/C18H19N3O3/c1-12(22)20-17(18(23)19-11-15-6-4-8-24-15)10-14-9-13-5-2-3-7-16(13)21-14/h2-9,17,21H,10-11H2,1H3,(H,19,23)(H,20,22) INCHIAUX=LSORZVAMUDAQEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120756 SCANS=18321 56.242569 2307.0 58.029549 3912.0 58.336769 2269.0 65.289131 2429.0 66.034607 16354.0 67.018646 12294.0 68.050331 3483.0 69.034286 14997.0 70.02961 9621.0 71.024696 2734.0 73.040382 35133.0 73.483658 2498.0 79.018509 4358.0 96.045372 314729.0 98.024963 10386.0 99.199707 2380.0 105.348297 2113.0 108.045563 2703.0 110.061218 10526.0 111.824074 2608.0 115.051231 11936.0 130.180389 2296.0 136.039597 2967.0 142.066071 3135.0 153.067001 249939.0 193.062485 2766.0 195.077652 66270.0 264.122925 2600.0 265.097504 3721.0 278.47998 2782.0 324.135254 389916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120757 PEPMASS=388.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-5-3-4-6-11(10)18)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=TVDTZWNJPPHLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120757 SCANS=18322 62.282181 2782.0 65.754158 3144.0 66.74498 3107.0 69.033943 487056.0 69.92289 2988.0 73.919289 2849.0 78.034149 13807.0 87.060753 2945.0 115.786568 3675.0 118.842087 3246.0 120.044029 4617.0 130.040268 6893.0 138.010574 3438855.0 138.99437 50389.0 156.020905 66505.0 179.036682 36988.0 180.057022 5358.0 183.033554 64707.0 206.036758 3852015.0 247.063217 67180.0 388.0625 331817.0 388.11084 6471.0 411.812042 3380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120758 PEPMASS=410.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-5-3-4-6-11(10)18)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=TVDTZWNJPPHLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120758 SCANS=18323 51.677792 2680.0 61.272289 2748.0 64.567596 2815.0 66.74604 3399.0 69.033974 145611.0 73.843651 3125.0 92.38401 3499.0 118.661118 3079.0 138.010559 1162653.0 156.020935 16002.0 179.037735 12673.0 183.332825 3105.0 204.007507 71961.0 205.015289 162938.0 206.036697 584342.0 215.717331 3612.0 247.063217 4363.0 407.892883 3194.0 410.044617 2590934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120759 PEPMASS=386.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(2-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-5-3-4-6-11(10)18)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=TVDTZWNJPPHLKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120759 SCANS=18324 53.68615 2758.0 57.97522 32623.0 71.579399 2410.0 76.17379 2632.0 82.415329 2528.0 94.091293 2386.0 104.307793 3295.0 109.796593 2678.0 134.023422 3329.0 138.012955 23348.0 147.030853 25622.0 149.047043 25101.0 179.003403 211370.0 180.011276 977215.0 181.019043 141294.0 181.037338 3890.0 220.350174 2567.0 277.976624 2830.0 386.048584 75539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120760 PEPMASS=395.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deguelin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4 INCHI=InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 INCHIAUX=ORDAZKGHSNRHTD-UXHICEINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120760 SCANS=18325 51.52858 2157.0 63.911579 2272.0 77.480377 2643.0 79.054367 3771.0 80.552254 2562.0 101.62809 2211.0 108.05703 3114.0 109.064659 3651.0 121.064957 4373.0 124.051399 5257.0 133.064133 4571.0 135.044083 3876.0 139.075272 14964.0 147.044098 4836.0 147.080078 5520.0 151.075455 22084.0 161.023483 8878.0 161.059906 5986.0 162.067169 5275.0 165.091049 3786.0 165.642776 3157.0 167.07016 10799.0 176.047592 2776.0 177.054474 24833.0 179.070221 15243.0 189.091293 4736.0 191.070129 40040.0 192.077667 41591.0 193.084793 3622.0 195.080582 32797.0 198.067703 20761.0 203.069824 32307.0 213.091141 56470.0 241.085556 5114.0 349.153534 5701.0 367.150208 10681.0 395.147614 150656.0 395.192719 10133.0 395.250275 29600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120761 PEPMASS=417.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deguelin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4 INCHI=InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 INCHIAUX=ORDAZKGHSNRHTD-UXHICEINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120761 SCANS=18326 57.39397 2202.0 72.37841 2645.0 119.085403 4121.0 285.02832 2536.0 311.163177 9907.0 329.174469 3046.0 417.130249 579784.0 435.141693 34847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120762 PEPMASS=393.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Deguelin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4 INCHI=InChI=1S/C23H22O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10,19-20H,11H2,1-4H3/t19-,20+/m1/s1 INCHIAUX=ORDAZKGHSNRHTD-UXHICEINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120762 SCANS=18327 64.886703 2394.0 66.742523 2507.0 73.952698 2901.0 73.957367 2794.0 80.343887 2067.0 82.398293 2075.0 83.745041 2274.0 93.81797 2419.0 116.897217 2300.0 120.438477 2384.0 157.066025 21537.0 159.044907 4477.0 161.024292 25185.0 201.056122 22456.0 210.905838 5186.0 238.900375 3192.0 256.911255 9914.0 315.28363 2438.0 335.09436 2484.0 363.086517 2994.0 378.108093 3323.0 393.13562 73965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120763 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-11(10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=AQYIKUPSWYBUMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120763 SCANS=18328 55.71291 2681.0 57.04528 3471.0 66.743347 2865.0 79.054497 5927.0 82.403389 4009.0 84.985687 13530.0 91.054382 17462.0 92.66317 3763.0 105.069977 16000.0 106.040329 4027.0 107.024147 6474.0 107.085457 46969.0 108.055687 14814.0 111.042831 4058.0 115.054298 3520.0 117.057381 3810.0 117.069794 20855.0 118.065262 3794.0 119.072891 17975.0 119.085503 16680.0 120.080841 11788.0 124.050484 11147.0 126.012009 3322.0 130.065216 49489.0 132.08075 31411.0 133.050659 3666.0 134.034988 3469.0 134.084503 5477.0 134.096344 178889.0 137.0457 67684.0 139.991608 22856.0 144.080643 67125.0 145.08847 106389.0 147.067886 51419.0 149.0457 80864.0 150.053482 104333.0 150.996201 20682.0 151.061356 262608.0 152.02655 5617.0 153.023239 6485.0 154.00705 4830.0 155.316956 3157.0 160.075394 47135.0 161.045746 15295.0 162.05368 64599.0 162.091583 18199.0 163.061172 105389.0 168.022385 63394.0 170.038086 4469.0 177.022766 7237.0 179.05722 5502.0 181.0177 839494.0 183.033127 15698.0 186.032425 6683.0 195.033417 2401443.0 213.04451 29251.0 222.043884 6790.0 223.028214 2850331.0 236.060211 20260.0 311.082184 4066.0 326.106171 26624.0 330.601776 2989.0 344.117035 123359.0 344.164459 5199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120764 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-11(10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=AQYIKUPSWYBUMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120764 SCANS=18329 52.889511 2353.0 57.975151 14618.0 60.543819 2210.0 60.54734 2242.0 61.789959 2255.0 65.960533 2295.0 77.718079 2392.0 79.029793 28046.0 80.216187 2231.0 106.040848 16456.0 134.023376 21749.0 135.030884 2507.0 138.012665 24642.0 147.031158 11617.0 149.046555 247312.0 152.028107 3062.0 158.060913 35961.0 165.041397 11307.0 179.003159 74705.0 180.010925 378391.0 181.018646 202509.0 192.048813 26865.0 193.018845 11243.0 195.034332 29804.0 221.014023 25904.0 268.11969 31623.0 342.102661 145299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120765 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-11(10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=AQYIKUPSWYBUMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120765 SCANS=18330 52.241081 2787.0 82.402557 3241.0 92.379936 3702.0 129.552795 2572.0 136.214661 3035.0 166.283936 2800.0 173.042526 4684.0 204.007477 67725.0 213.039551 4307.0 217.01564 3772.0 245.010529 19879.0 364.28775 3151.0 366.09906 2414029.0 373.318176 2635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120766 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-11(10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=AQYIKUPSWYBUMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120766 SCANS=18331 71.639343 2876.0 79.029999 5122.0 82.414963 3638.0 106.041153 3954.0 114.659393 3518.0 138.01265 4239.0 149.046631 68070.0 152.029312 3864.0 158.002686 4008.0 158.061066 6073.0 165.724823 2943.0 179.004059 17748.0 180.010773 115175.0 181.018799 48017.0 195.034195 4791.0 207.012405 3096.0 233.985291 3014.0 268.120575 5326.0 342.102905 145941.0 412.550629 3028.0 662.790894 3328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120767 PEPMASS=339.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(7-methyl-3-oxo-2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl)sulfonyl]pyrroli dine-2-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C14H16N2O6S/c1-8-5-11-9(15-13(17)7-22-11)6-12(8)23(20,21)16-4-2-3-10(16)14(18)19/h5-6,10H,2-4,7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=KEPYPAFCIRWEPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120767 SCANS=18332 51.833809 2768.0 53.778542 2871.0 59.923382 3114.0 63.961971 35688.0 64.969887 25973.0 71.048653 2821.0 71.816597 3068.0 79.957291 3431.0 86.440033 3188.0 108.045097 4190.0 114.055794 72884.0 119.050293 31433.0 120.045273 2135636.0 134.060562 30751.0 136.040024 52039.0 146.024765 15035.0 148.040161 167143.0 148.740067 3298.0 160.04007 13888.0 161.048004 55744.0 162.055786 3806626.0 162.261414 3272.0 163.027298 14981.0 164.034897 74082.0 176.034927 283203.0 178.049942 3514.0 184.006897 4020.0 193.037827 32529.0 206.045288 69036.0 226.017807 2524610.0 241.088226 3086.0 303.788025 3357.0 321.055878 25191.0 339.065491 1476594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120768 PEPMASS=341.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(7-methyl-3-oxo-2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl)sulfonyl]pyrroli dine-2-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C14H16N2O6S/c1-8-5-11-9(15-13(17)7-22-11)6-12(8)23(20,21)16-4-2-3-10(16)14(18)19/h5-6,10H,2-4,7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=KEPYPAFCIRWEPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120768 SCANS=18333 53.039181 6868.0 54.365219 2900.0 65.038963 38856.0 66.68074 2720.0 68.049873 40383.0 70.065468 723726.0 73.2948 3408.0 79.05442 156292.0 79.180443 2600.0 91.054268 29945.0 92.04937 5605.0 93.033363 22501.0 94.065239 2822.0 95.04908 11204.0 96.044243 3165.0 105.033592 11438.0 106.065002 211380.0 107.049004 115985.0 107.057167 5235.0 110.024597 2899.0 114.054878 26944.0 116.070923 5271.0 118.645653 3338.0 119.049103 5189.0 120.044029 19442.0 122.059677 25356.0 124.039146 13840.0 132.044174 27583.0 133.053055 4215.0 134.059906 1031408.0 136.075485 5911.0 138.054794 5221.0 149.047058 3996.0 150.021973 20196.0 150.054657 68425.0 152.070999 3557.0 154.386948 2751.0 157.969666 2723.0 162.054688 381612.0 163.062241 45539.0 164.070282 54836.0 166.050034 3935.0 177.041687 147038.0 178.049622 294815.0 180.065292 42835.0 182.361618 2551.0 185.282883 2427.0 190.06073 48761.0 200.607086 3053.0 206.799622 2748.0 216.066116 2713.0 218.065613 3088.0 226.016449 250892.0 231.111801 10719.0 295.074127 825406.0 341.078949 60382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120769 PEPMASS=363.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(7-methyl-3-oxo-2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl)sulfonyl]pyrroli dine-2-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C14H16N2O6S/c1-8-5-11-9(15-13(17)7-22-11)6-12(8)23(20,21)16-4-2-3-10(16)14(18)19/h5-6,10H,2-4,7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=KEPYPAFCIRWEPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120769 SCANS=18334 52.337971 2343.0 64.317772 2474.0 66.742638 3101.0 104.284378 2647.0 161.734589 2387.0 167.268585 2330.0 210.134949 2903.0 229.695953 2451.0 259.713257 2555.0 303.199524 2923.0 363.06131 1556665.0 381.069458 3534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120770 PEPMASS=679.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(7-methyl-3-oxo-2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl)sulfonyl]pyrroli dine-2-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C14H16N2O6S/c1-8-5-11-9(15-13(17)7-22-11)6-12(8)23(20,21)16-4-2-3-10(16)14(18)19/h5-6,10H,2-4,7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=KEPYPAFCIRWEPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120770 SCANS=18335 56.584492 3345.0 58.168579 3449.0 63.962181 14871.0 64.969933 8844.0 66.756493 4199.0 68.350693 3614.0 92.396271 5326.0 96.349487 3481.0 114.055939 41775.0 117.345688 3746.0 119.050087 8456.0 120.045502 830659.0 134.061142 7510.0 136.040741 27619.0 146.024841 7640.0 148.040375 100799.0 160.040802 4097.0 161.048615 39285.0 162.056122 2419856.0 164.035294 52131.0 170.032974 4398.0 176.035278 178432.0 184.007355 4516.0 193.038269 20225.0 206.046356 50783.0 208.772995 9179.0 217.468063 5033.0 226.018051 1591091.0 303.247437 5859.0 321.053345 6342.0 330.372498 3991.0 339.065613 2546501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120771 PEPMASS=173.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Octanedioic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCC(=O)O INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120771 SCANS=18336 50.02597 91754.0 54.952759 94693.0 57.034081 2419488.0 81.034378 458102.0 83.050018 5857690.0 87.916969 111413.0 97.065163 106355.0 109.06588 1767262.0 111.08152 32745288.0 118.6353 132343.0 129.09198 1676450.0 154.947357 131954.0 173.081924 14263087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120772 PEPMASS=157.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Octanedioic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCC(=O)O INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120772 SCANS=18337 53.00296 12974.0 53.039249 67607.0 53.733761 10091.0 53.939758 63374.0 55.018581 180450.0 55.054958 2095074.0 56.325581 8946.0 56.965481 18453.0 65.305183 9026.0 67.054817 94859.0 69.070549 1221201.0 74.938164 116665.0 79.054901 15865.0 82.388153 9165.0 83.086121 1872050.0 85.066063 10124.0 87.080963 80904.0 91.054832 51522.0 93.070412 116200.0 95.086029 21983.0 97.065331 14164.0 104.27034 11588.0 109.638527 9210.0 111.080719 121348.0 115.964439 134281.0 118.633751 11698.0 121.065208 48003.0 126.955994 12074.0 129.091568 9163.0 133.974701 42424.0 143.001663 11681.0 144.966019 10802.0 151.961639 12109.0 157.084778 50158.0 161.012512 19614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120773 PEPMASS=175.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Octanedioic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCC(=O)O INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120773 SCANS=18338 54.364319 4821.0 55.018318 4632.0 55.055031 52071.0 57.29409 3990.0 67.797493 3655.0 68.333153 4447.0 69.070503 30658.0 83.086113 119407.0 88.022034 18926.0 92.900658 6792.0 98.984413 6191.0 111.080833 37398.0 124.756363 3467.0 130.032242 4689.0 136.189011 4498.0 151.939102 8608.0 154.570312 3940.0 157.50795 4096.0 175.09613 25774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120774 PEPMASS=328.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-hydroxy-4-methoxyphenyl)methylene]-5,6-dimethoxy-1H-benzo[d]azolidin-2-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2C(O)=Nc3cc(OC)c(OC)cc32)cc1O INCHI=InChI=1S/C18H17NO5/c1-22-15-5-4-10(7-14(15)20)6-12-11-8-16(23-2)17(24-3)9-13(11)19-18(12)21/h4-9,20H,1-3H3,(H,19,21)/b12-6- INCHIAUX=MJBHSHSRMSKBHC-SDQBBNPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120774 SCANS=18339 66.737297 4249.0 82.392311 3494.0 84.96019 2609.0 95.049316 5193.0 98.98381 4435.0 104.27774 3221.0 109.028557 3603.0 110.433662 2763.0 123.043533 7121.0 124.051903 5422.0 132.044571 3497.0 133.052399 7188.0 137.05986 5702.0 144.506012 2813.0 148.03949 4044.0 151.038406 5431.0 160.038681 4252.0 162.054749 18847.0 162.760056 2758.0 168.081146 3689.0 169.064468 2823.0 174.054825 12148.0 175.063461 3933.0 176.071182 10375.0 178.065292 6122.0 179.07402 2895.0 181.064697 4385.0 182.059326 3142.0 184.075272 6684.0 188.034882 4041.0 190.049667 25454.0 192.065414 19995.0 194.060211 4524.0 196.075607 69290.0 197.059616 4487.0 197.080963 5565.0 199.06221 4904.0 200.070999 6565.0 205.07309 12031.0 206.059891 45407.0 206.079742 5623.0 207.067307 29467.0 208.075653 19686.0 210.054672 13775.0 210.091431 17435.0 211.061234 4206.0 212.070419 13700.0 213.07695 13523.0 214.085114 43236.0 222.054718 61339.0 223.061722 20319.0 224.070404 171060.0 225.077545 37764.0 226.085968 89358.0 227.058548 4964.0 228.101868 127551.0 229.109848 13269.0 230.081512 6106.0 234.054657 48027.0 235.060806 20954.0 236.07048 51525.0 237.07872 67950.0 238.049026 46201.0 238.08522 11717.0 239.057022 12512.0 240.065231 19078.0 240.101807 65740.0 241.072601 26313.0 242.080719 128960.0 250.049469 28350.0 250.08577 83073.0 251.056839 21617.0 252.065231 516566.0 253.073029 52222.0 254.08107 118687.0 255.053024 5304.0 255.086838 6972.0 256.063934 5102.0 256.096466 158303.0 257.103851 33125.0 263.05777 5961.0 264.065033 18061.0 265.071716 21217.0 266.044189 62509.0 266.080688 39585.0 267.051422 17405.0 267.087585 14947.0 268.059967 13267.0 268.095886 86176.0 269.067383 41363.0 269.103271 17917.0 270.075653 170994.0 278.080292 29553.0 279.052612 14391.0 279.328857 3041.0 280.060333 296943.0 280.095093 20075.0 281.066956 49148.0 282.075623 81055.0 284.055206 35037.0 284.091461 55977.0 285.097839 30630.0 294.076385 30352.0 295.083618 105176.0 296.0914 377079.0 297.062836 50192.0 297.099457 48053.0 298.070709 123591.0 299.078461 5855.0 300.123444 13007.0 310.106293 13461.0 312.086151 180520.0 313.093811 252762.0 328.117401 2001825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120775 PEPMASS=327.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3-hydroxy-4-methoxyphenyl)methylene]-5,6-dimethoxy-1H-benzo[d]azolidin-2-o ne CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2C(O)=Nc3cc(OC)c(OC)cc32)cc1O INCHI=InChI=1S/C18H17NO5/c1-22-15-5-4-10(7-14(15)20)6-12-11-8-16(23-2)17(24-3)9-13(11)19-18(12)21/h4-9,20H,1-3H3,(H,19,21)/b12-6- INCHIAUX=MJBHSHSRMSKBHC-SDQBBNPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120775 SCANS=18340 52.84156 2642.0 92.374603 3430.0 98.984253 54934.0 104.280647 3601.0 130.498993 3504.0 132.04422 4777.0 133.052261 3658.0 151.038803 15532.0 153.069534 5443.0 157.96579 3003.0 174.992065 5790.0 178.064789 4232.0 181.064423 19381.0 184.075516 53611.0 185.083374 13022.0 195.067291 4321.0 196.075775 117931.0 197.059021 11568.0 206.039246 4070.0 206.060013 101855.0 207.065491 3864.0 209.046143 6029.0 209.733032 2816.0 210.05481 5639.0 211.076294 3714.0 212.070343 70023.0 212.141403 3269.0 213.07811 65314.0 222.054398 25174.0 223.062103 32252.0 224.070404 253325.0 225.07785 24353.0 226.049164 4677.0 226.086288 3906.0 228.065018 3117.0 228.1017 4198.0 234.054672 105950.0 235.063263 5601.0 236.06926 9070.0 237.041824 129064.0 238.049561 17596.0 238.085403 17219.0 240.066193 40637.0 240.101227 64657.0 241.07254 131685.0 242.080276 6845.0 248.033707 12217.0 250.049332 6117.0 250.998627 3329.0 251.035492 2967.0 251.057343 134769.0 252.06517 380157.0 253.071899 52067.0 254.043884 13468.0 254.078491 4350.0 256.096436 130443.0 262.049988 50868.0 265.037018 115541.0 265.069611 9208.0 266.044922 20752.0 266.080627 41700.0 268.060364 66982.0 269.06781 346472.0 270.076294 12637.0 279.052368 15359.0 280.060089 660295.0 281.067688 43389.0 282.040833 6190.0 282.07605 14389.0 283.084229 29597.0 284.09137 213867.0 294.076599 6509.0 296.056061 4653.0 297.063019 39231.0 298.06958 11973.0 310.067108 3210.0 312.086151 290279.0 327.10968 1959685.0 403.377869 3222.0 598.693481 4465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120776 PEPMASS=326.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-hydroxy-4-methoxyphenyl)methylene]-5,6-dimethoxy-1H-benzo[d]azolidin-2-o ne CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2C(O)=Nc3cc(OC)c(OC)cc32)cc1O INCHI=InChI=1S/C18H17NO5/c1-22-15-5-4-10(7-14(15)20)6-12-11-8-16(23-2)17(24-3)9-13(11)19-18(12)21/h4-9,20H,1-3H3,(H,19,21)/b12-6- INCHIAUX=MJBHSHSRMSKBHC-SDQBBNPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120776 SCANS=18341 52.41246 2196.0 69.430603 2358.0 82.40226 3001.0 83.951958 2283.0 92.376862 2380.0 92.382927 3421.0 126.502258 2882.0 173.336349 3438.0 181.05188 3045.0 196.040833 3021.0 197.048355 5033.0 200.03688 4873.0 208.04184 4232.0 212.034988 2998.0 224.035492 10712.0 225.042908 75630.0 228.030396 24939.0 235.02803 11875.0 236.035355 70860.0 237.041885 3620.0 238.050278 3736.0 240.030243 26204.0 250.052826 3487.0 251.022705 4673.0 252.029617 28873.0 253.038147 164018.0 263.023834 32345.0 264.030212 289257.0 265.038239 13324.0 266.046173 28539.0 267.053894 31201.0 268.03006 4623.0 268.061066 52305.0 280.024628 11105.0 281.032959 388508.0 282.075043 4501.0 283.050293 2651.0 295.048767 10265.0 296.056335 310709.0 311.047272 10598.0 311.079926 415698.0 326.103516 487132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120777 PEPMASS=653.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3-hydroxy-4-methoxyphenyl)methylene]-5,6-dimethoxy-1H-benzo[d]azolidin-2-o ne CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2C(O)=Nc3cc(OC)c(OC)cc32)cc1O INCHI=InChI=1S/C18H17NO5/c1-22-15-5-4-10(7-14(15)20)6-12-11-8-16(23-2)17(24-3)9-13(11)19-18(12)21/h4-9,20H,1-3H3,(H,19,21)/b12-6- INCHIAUX=MJBHSHSRMSKBHC-SDQBBNPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120777 SCANS=18342 58.48156 3432.0 65.813744 3078.0 66.330719 2680.0 67.129692 2957.0 71.317978 2997.0 73.951134 3212.0 82.399246 3776.0 85.874741 2974.0 89.407173 2781.0 95.961197 2956.0 101.158043 2926.0 110.904831 3222.0 123.218102 3079.0 140.736511 2993.0 190.929703 4168.0 200.386795 4031.0 225.040268 3367.0 236.036377 7130.0 253.038727 19866.0 264.030457 36917.0 266.950195 3092.0 267.054169 4098.0 268.061218 13205.0 271.960083 2876.0 281.032837 80228.0 296.056671 123032.0 311.080994 20385.0 326.103302 172423.0 468.702881 2990.0 471.088898 2912.0 477.833252 2985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120778 PEPMASS=342.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-(2-ethoxyethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C20H23NO4/c1-4-24-11-10-21-13(3)18(20(23)25-5-2)16-12-17(22)14-8-6-7-9-15(14)19(16)21/h6-9,12,22H,4-5,10-11H2,1-3H3 INCHIAUX=SOAXBKPKMUYYKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120778 SCANS=18343 51.11771 2523.0 73.065163 25329.0 74.840477 2633.0 84.11644 2800.0 86.603951 2442.0 91.292549 2493.0 92.362823 2809.0 104.271446 3842.0 107.470551 2769.0 167.072098 11190.0 168.080368 12816.0 169.063965 2922.0 177.887955 2827.0 179.085236 9963.0 180.080215 3388.0 181.088272 21941.0 182.095398 10751.0 183.067932 3768.0 194.05925 3240.0 194.0961 21785.0 195.103897 5472.0 196.075928 69056.0 196.111588 133208.0 196.132767 4532.0 197.083252 63691.0 198.091049 4661.0 199.061691 2979.0 204.079773 3286.0 206.09581 4842.0 207.06636 21466.0 207.103012 4130.0 208.075104 13975.0 209.083298 113582.0 210.090973 327496.0 211.0625 3638.0 211.095413 4888.0 212.106308 3970.0 221.083038 9022.0 222.053177 9736.0 222.090927 87276.0 223.062408 31830.0 223.098526 114044.0 224.069977 111020.0 224.106445 155247.0 225.114166 13775.0 240.065323 43418.0 240.093353 3979.0 240.099747 3572.0 241.072784 25858.0 250.085693 87172.0 252.101944 3129.0 252.137604 4673.0 254.080963 16910.0 266.079681 5329.0 267.087616 30032.0 268.06366 3961.0 268.096527 112055.0 268.130646 12864.0 269.104889 13078.0 269.140472 65197.0 270.147675 21887.0 296.127502 551291.0 298.179504 4409.0 342.169189 370356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120779 PEPMASS=341.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-(2-ethoxyethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOCCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C20H23NO4/c1-4-24-11-10-21-13(3)18(20(23)25-5-2)16-12-17(22)14-8-6-7-9-15(14)19(16)21/h6-9,12,22H,4-5,10-11H2,1-3H3 INCHIAUX=SOAXBKPKMUYYKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120779 SCANS=18344 60.410709 2747.0 61.53944 2619.0 63.958359 2388.0 66.735397 3914.0 73.06517 10924.0 77.740349 2482.0 148.10112 2391.0 167.073212 12899.0 180.080795 10199.0 181.087769 30856.0 182.096237 41031.0 185.116409 3774.0 195.067291 13414.0 195.102264 6024.0 196.075409 112555.0 196.110413 32816.0 197.082672 29990.0 197.115356 4703.0 199.062408 3959.0 207.067062 4603.0 208.075211 80624.0 209.060089 5794.0 209.083237 255272.0 210.091049 530752.0 222.054733 11738.0 222.090881 23466.0 223.06221 62390.0 223.098709 136627.0 224.070114 4854.0 224.080673 3145.0 224.106415 62682.0 225.072495 4131.0 225.110626 5032.0 226.086609 22088.0 236.070236 82072.0 238.12204 228604.0 239.08989 3366.0 240.065125 28620.0 241.072144 24792.0 241.104874 13284.0 250.085678 30394.0 254.080627 300155.0 266.081116 10413.0 266.93515 2850.0 268.096466 34175.0 268.128143 5045.0 269.103577 27385.0 282.111847 120947.0 296.127472 11853.0 297.131714 11264.0 313.128143 10835.0 341.160889 1277575.0 477.751923 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120780 PEPMASS=327.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3,5-dimethoxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1 INCHI=InChI=1S/C18H18N2O4/c1-22-11-6-10(7-12(8-11)23-2)16-13(9-19)18(20)24-15-5-3-4-14(21)17(15)16/h6-8,16H,3-5,20H2,1-2H3 INCHIAUX=JKCGVIAQFZPTDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120780 SCANS=18345 55.018181 36705.0 70.065079 3692.0 73.955353 4126.0 75.044197 4211.0 79.054604 7658.0 82.402351 4622.0 85.519661 4345.0 91.054298 20231.0 92.049362 24041.0 94.065292 5362.0 98.984016 40291.0 103.053886 4132.0 104.049217 50155.0 105.044403 6680.0 105.070381 3932.0 106.064934 8328.0 111.578629 3638.0 116.049263 45003.0 117.057167 4667.0 118.065063 24991.0 119.049911 6037.0 119.060127 127671.0 120.044113 113988.0 121.03933 4160.0 124.051743 24083.0 128.049026 16885.0 130.028687 79238.0 133.039307 70105.0 133.050064 6549.0 133.064468 7520.0 133.075882 17411.0 134.059921 23723.0 135.080063 8575.0 137.059784 29066.0 138.055008 15141.0 139.075104 75972.0 140.07048 34055.0 143.060318 18813.0 144.044342 83801.0 145.051956 6323.0 146.059662 39225.0 147.055023 1506296.0 148.051285 33065.0 151.224228 3846.0 160.075653 14838.0 161.033966 39233.0 161.057449 5636.0 161.07103 89957.0 162.054993 19793.0 163.075226 8190.0 164.070084 31673.0 165.054718 5529.0 171.055054 13265.0 172.039093 17799.0 172.062943 26196.0 174.992218 6614.0 181.063843 3717.0 185.07048 5702.0 185.096558 5918.0 187.077286 4461.0 187.098083 7789.0 188.07045 35255.0 188.394073 5658.0 189.065445 7244878.0 189.740372 6214.0 190.085831 14314.0 199.085373 8419.0 200.054825 37779.0 201.070877 5015.0 201.09169 70208.0 202.065979 3841.0 202.085709 10557.0 203.093689 164248.0 204.101242 20346.0 206.059311 7744.0 208.075958 4393.0 212.070206 6817.0 212.092941 8099.0 213.055405 4256.0 213.091995 7925.0 215.080917 289464.0 215.102905 10976.0 216.089264 23499.0 220.07634 24813.0 221.082016 5990.0 225.062775 27792.0 225.100189 5562.0 226.085648 17436.0 227.094498 17554.0 228.088425 4303.0 228.102188 4723.0 230.08136 52348.0 230.116425 15852.0 233.081497 6215.0 235.063263 6500.0 235.086014 33702.0 236.069016 6215.0 236.093475 8136.0 237.102631 3869.0 238.08577 43118.0 239.092804 7690.0 240.06517 45078.0 240.103973 76106.0 241.071564 5148.0 242.080383 20824.0 243.101044 13596.0 244.095947 71689.0 249.077347 25057.0 249.10231 17535.0 250.085556 258981.0 251.082291 19198.0 252.089432 21434.0 253.069504 6188.0 253.096512 21669.0 254.079758 18542.0 254.116226 8619.0 255.086365 55057.0 255.613037 3666.0 256.09436 32097.0 257.103424 46615.0 258.11142 63815.0 263.080383 45358.0 264.088104 286951.0 265.097321 36927.0 266.077332 5680.0 266.105316 21419.0 267.087799 11548.0 267.112274 35451.0 268.095703 146078.0 268.124969 8187.0 269.101807 20630.0 270.109131 6246.0 271.116547 22928.0 272.091034 197827.0 272.127228 53963.0 277.09906 4739.0 279.078522 7166.0 280.086304 7200.0 281.092499 79409.0 281.128418 14105.0 282.111725 20456.0 285.097321 69478.0 286.106506 40043.0 287.11438 263963.0 291.111816 3953.0 292.094421 26486.0 293.092468 14534.0 294.100372 50693.0 295.107239 312727.0 296.114777 124277.0 297.084869 4170.0 299.112518 8140.0 300.122223 896126.0 309.121979 65081.0 310.106293 125280.0 312.10907 8616.0 325.116882 16191.0 327.132996 3496587.0 328.110901 13451.0 427.483643 3529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120781 PEPMASS=349.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3,5-dimethoxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1 INCHI=InChI=1S/C18H18N2O4/c1-22-11-6-10(7-12(8-11)23-2)16-13(9-19)18(20)24-15-5-3-4-14(21)17(15)16/h6-8,16H,3-5,20H2,1-2H3 INCHIAUX=JKCGVIAQFZPTDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120781 SCANS=18346 50.5247 2020.0 57.738319 1927.0 62.52655 2128.0 82.074883 2355.0 92.333908 2938.0 114.579147 2557.0 118.668808 3106.0 127.232773 2430.0 131.581619 2612.0 140.36087 2578.0 296.355255 2363.0 312.95639 2450.0 349.115143 890853.0 367.123749 3535.0 390.142944 10860.0 501.372345 3419.0 504.132202 2669.0 555.963745 2622.0 586.180176 2375.0 713.314758 2280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120782 PEPMASS=325.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3,5-dimethoxyphenyl)-5-oxo-4H-6,7,8-trihydrochromene-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1 INCHI=InChI=1S/C18H18N2O4/c1-22-11-6-10(7-12(8-11)23-2)16-13(9-19)18(20)24-15-5-3-4-14(21)17(15)16/h6-8,16H,3-5,20H2,1-2H3 INCHIAUX=JKCGVIAQFZPTDB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120782 SCANS=18347 57.83086 2452.0 60.553219 2457.0 65.014061 704297.0 104.310921 3088.0 104.93792 2085.0 128.99617 2455.0 158.01149 2693.0 304.983307 4559.0 324.990479 3995.0 326.09729 3335.0 366.703522 2520.0 455.320251 2714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120783 PEPMASS=193.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)butan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C11H12O3/c1-2-3-9(12)8-4-5-10-11(6-8)14-7-13-10/h4-6H,2-3,7H2,1H3 INCHIAUX=VHOZZIUFGVJOEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120783 SCANS=18348 53.002701 36898.0 53.997959 2252.0 59.595249 1825.0 70.146599 2181.0 71.049553 763759.0 77.963188 2235.0 81.249908 2039.0 90.033653 3227.0 92.374443 2897.0 93.033592 3902.0 97.007591 4019.0 107.049171 4172.0 111.043709 4541.0 117.069733 3773.0 118.650574 2351.0 123.043983 2903.0 125.002876 3211.0 128.963394 2386.0 135.031799 3171.0 135.043686 9065.0 136.039001 2678.0 146.974655 15326.0 150.054825 2921.0 151.039215 4275.0 154.993927 2456.0 165.033615 3168.0 169.989807 5439.0 178.049545 8841.0 193.085999 502386.0 213.501053 2476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120784 PEPMASS=375.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methylcyclohexyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCC(C)CC2)ccc1O INCHI=InChI=1S/C20H26N2O5/c1-11-4-7-14(8-5-11)27-19(24)17-12(2)21-20(25)22-18(17)13-6-9-15(23)16(10-13)26-3/h6,9-11,14,18,23H,4-5,7-8H2,1-3H3,(H2,21,22,25) INCHIAUX=CAFFMLWUOKJJOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120784 SCANS=18349 51.92841 3267.0 53.03912 7488.0 55.054779 105380.0 60.044998 6691.0 61.04018 40382.0 63.492279 2957.0 66.746162 3872.0 67.018303 6782.0 69.070137 26413.0 84.044762 41104.0 85.040047 3154.0 89.038818 13098.0 91.054451 4194.0 92.382538 4840.0 94.028908 23545.0 97.101334 95749.0 101.329788 3268.0 103.05426 65970.0 103.061287 5594.0 105.034233 3523.0 109.562767 3384.0 110.023598 4339.0 111.043709 4462.0 112.039421 4940.0 115.054291 147329.0 116.061501 4564.0 117.033508 58185.0 117.06971 24533.0 118.661613 4794.0 125.050652 3567.0 125.058838 23617.0 130.041519 11448.0 130.064835 12253.0 131.049011 68256.0 132.056641 12258.0 134.036438 17153.0 135.044601 4044.0 137.034653 78906.0 137.059814 5940.0 138.698318 3479.0 141.033661 39071.0 143.04921 366486.0 144.057388 20200.0 145.028427 194499.0 145.064835 36426.0 147.08049 3867.0 149.059891 75102.0 152.070587 121660.0 153.054764 28767.0 155.045059 157515.0 155.059601 6918.0 156.043808 3572.0 158.036331 8012.0 158.060043 39557.0 159.044159 101572.0 160.051834 110504.0 162.031509 22027.0 172.051727 15758.0 173.059799 46187.0 174.067795 25654.0 175.062241 28052.0 175.076233 159783.0 176.048874 3446.0 176.07048 19520.0 177.054626 981977.0 183.043289 3750.0 184.039307 6117.0 186.031174 286117.0 186.05452 38879.0 187.038803 212663.0 187.057938 6296.0 190.086151 746615.0 191.070236 19916.0 201.05455 2342905.0 203.057434 20916.0 203.073059 13058.0 204.041977 22001.0 212.034744 23884.0 218.062775 6765.0 218.081131 399026.0 219.065155 1911585.0 220.096848 20037.0 236.091354 270076.0 244.060806 8044.0 246.075928 4418.0 251.138428 29368.0 261.087036 85641.0 262.070679 74444.0 279.09726 59803.0 315.161438 4147.0 332.185516 145877.0 339.028656 3492.0 375.19101 718296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120785 PEPMASS=749.376 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methylcyclohexyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OC2CCC(C)CC2)ccc1O INCHI=InChI=1S/C20H26N2O5/c1-11-4-7-14(8-5-11)27-19(24)17-12(2)21-20(25)22-18(17)13-6-9-15(23)16(10-13)26-3/h6,9-11,14,18,23H,4-5,7-8H2,1-3H3,(H2,21,22,25) INCHIAUX=CAFFMLWUOKJJOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120785 SCANS=18350 53.038849 5395.0 55.051849 5140.0 55.054722 105576.0 58.043468 4647.0 60.044682 6063.0 61.040031 22133.0 67.018387 4295.0 69.070099 21497.0 82.404472 5981.0 84.044662 60898.0 92.381172 5808.0 94.028709 15744.0 96.007568 5882.0 97.101288 86436.0 102.05497 59239.0 103.054176 21694.0 104.514618 3666.0 110.023567 16955.0 113.674889 3927.0 115.054237 64460.0 117.033379 18420.0 117.069443 8942.0 125.059959 28954.0 128.034241 6693.0 131.048782 27901.0 134.03656 7805.0 137.034592 164279.0 141.03334 18943.0 142.727036 4161.0 143.049103 251093.0 144.056747 10129.0 145.02829 116962.0 145.064835 17333.0 149.059723 31156.0 151.039062 16152.0 152.070557 234565.0 152.084686 7836.0 153.054169 9434.0 155.045044 594801.0 158.059708 31264.0 159.044434 49413.0 159.741119 4167.0 160.051697 78592.0 162.030884 6447.0 163.025574 7553.0 172.051605 4527.0 173.059814 18041.0 174.067688 8200.0 175.075714 151682.0 176.070175 18372.0 177.054581 653054.0 178.04982 247051.0 186.030807 99431.0 186.053986 27539.0 187.038742 166757.0 187.057922 6042.0 190.086121 553080.0 191.070969 5486.0 192.10144 15689.0 198.148697 117567.0 201.05452 1787543.0 203.055405 6583.0 203.073349 4765.0 204.042236 19830.0 207.061172 3773.0 212.03421 17856.0 218.081039 370259.0 219.065125 1018282.0 235.108398 6028.0 236.091324 78770.0 251.138718 285803.0 261.086975 48125.0 262.069946 19401.0 279.09726 36534.0 292.129456 5106.0 308.301208 4450.0 315.156921 6677.0 332.184906 59839.0 375.190979 1792148.0 416.216919 49521.0 443.21582 4242.0 649.138794 4395.0 746.947266 4292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120786 PEPMASS=276.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(3-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2cccc([N+](=O)[O-])c2)C(O)=N1 INCHI=InChI=1S/C10H7N5O5/c16-8-7(9(17)12-10(18)11-8)14-13-5-2-1-3-6(4-5)15(19)20/h1-4,13H,(H2,11,12,16,17,18) INCHIAUX=GOCHZAGDEDYCSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120786 SCANS=18351 65.998154 28533.0 66.754028 3125.0 73.421799 2151.0 76.319519 2493.0 81.009239 2527.0 82.40966 2467.0 84.009033 4806.0 91.030289 2833.0 98.012123 2623.0 103.920227 4223.0 104.037987 153545.0 107.037689 26714.0 112.985367 4267.0 115.029953 2951.0 117.140182 2901.0 118.671608 2977.0 119.025101 26618.0 121.834778 2412.0 122.024643 3402.0 131.037704 12089.0 132.022141 10205.0 132.032776 206859.0 132.449081 2748.0 134.025238 2976.0 137.035568 592927.0 138.935974 2483.0 146.036316 3173.0 161.035568 127578.0 162.02002 52615.0 162.031372 609527.0 181.898239 10740.0 189.042404 13249.0 207.930481 4450.0 229.875946 3137.0 233.031677 54460.0 248.031189 12620.0 276.037354 758207.0 309.493958 2874.0 336.365204 2642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120787 PEPMASS=278.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[(3-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2cccc([N+](=O)[O-])c2)C(O)=N1 INCHI=InChI=1S/C10H7N5O5/c16-8-7(9(17)12-10(18)11-8)14-13-5-2-1-3-6(4-5)15(19)20/h1-4,13H,(H2,11,12,16,17,18) INCHIAUX=GOCHZAGDEDYCSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120787 SCANS=18352 52.03112 3532.0 53.03899 10718.0 54.034279 10644.0 55.01828 13322.0 55.93478 5070.0 56.84343 2376.0 65.026253 3334.0 65.038948 59987.0 67.041786 2608.0 67.143097 2650.0 68.049744 15592.0 78.034019 4527.0 79.018242 3954.0 79.041718 3736.0 80.049667 255718.0 82.0289 5748.0 84.109596 2459.0 89.945473 2380.0 90.64122 2506.0 91.041687 12189.0 91.142197 2970.0 91.661186 2214.0 92.036987 38948.0 92.049507 162254.0 93.044617 11316.0 95.036179 5971.0 96.044197 12431.0 106.028664 10434.0 106.052368 3971.0 107.036743 5982.0 108.04425 149898.0 108.072166 2236.0 109.051773 3735.0 110.0476 43197.0 110.059929 200308.0 111.414513 2298.0 116.036461 3870.0 118.666817 2381.0 121.039261 11885.0 133.038803 4558.0 133.07547 4800.0 134.047333 49232.0 137.034485 52007.0 138.042206 949880.0 149.03418 2440.0 159.042496 11554.0 160.050034 2735.0 161.02179 2745.0 161.057861 3730.0 164.044464 6034.0 175.03714 5065.0 176.020798 8575.0 176.951904 2659.0 177.029068 10562.0 183.912308 4867.0 184.175186 2247.0 189.038818 19295.0 190.024628 23550.0 191.032181 3447.0 192.040009 25386.0 194.032242 3430.0 208.035049 44332.0 213.921707 5178.0 217.034195 5285.0 232.058609 99023.0 233.030151 12799.0 235.046219 4348.0 236.029602 34901.0 260.040283 10244.0 261.748718 2698.0 278.051331 587771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120788 PEPMASS=371.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dimethylphenyl)sulfonyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 INCHI=InChI=1S/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23) INCHIAUX=PQDKVOGGOLWGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120788 SCANS=18353 52.466221 2640.0 60.99263 2951.0 63.962109 659253.0 72.008904 69221.0 77.539673 2606.0 79.98098 6138.0 82.408188 3683.0 92.390312 2769.0 116.050346 23798.0 120.081619 17274.0 121.066093 45734.0 122.037277 13588.0 142.066193 218367.0 149.060654 5828.0 169.032898 1612829.0 184.043716 262809.0 186.055664 51663.0 202.466888 2666.0 209.528717 2735.0 216.991318 3304.0 266.984833 12571.0 275.991302 3024.0 304.980957 4287.0 371.106934 1169565.0 537.262756 2831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120789 PEPMASS=373.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dimethylphenyl)sulfonyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 INCHI=InChI=1S/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23) INCHIAUX=PQDKVOGGOLWGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120789 SCANS=18354 53.038879 3060.0 63.024399 3234.0 79.054443 32303.0 80.89016 3074.0 84.202347 3146.0 91.054428 25539.0 103.054367 27668.0 105.070007 237665.0 115.054337 34690.0 117.057007 24163.0 117.069862 43364.0 118.065178 529857.0 120.056953 21406.0 123.080688 51709.0 130.065231 695089.0 131.073013 23602.0 132.080826 337894.0 133.075851 30012.0 138.067764 20405.0 140.050354 5737.0 142.065277 89505.0 143.072983 56521.0 144.04454 12942.0 144.06781 7394.0 144.080887 308767.0 146.060135 1347211.0 156.068054 44237.0 157.076157 714853.0 157.942551 4788.0 158.083969 1583560.0 159.091736 778721.0 160.075989 53010.0 165.054504 7691.0 170.060013 155769.0 188.070633 1414484.0 203.081787 47033.0 204.09021 4245.0 231.105225 4488.0 245.658203 3370.0 254.320114 3485.0 327.115875 683989.0 328.053741 24407.0 355.111267 3578.0 356.050262 65561.0 356.094482 5496.0 357.057678 17975.0 372.080688 111680.0 372.128693 5339.0 373.124329 161895.0 435.753906 3445.0 470.594238 3464.0 617.523132 3478.0 627.761902 3392.0 668.495789 3297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120790 PEPMASS=395.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dimethylphenyl)sulfonyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 INCHI=InChI=1S/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23) INCHIAUX=PQDKVOGGOLWGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120790 SCANS=18355 58.489601 2644.0 60.53334 2951.0 66.050491 2239.0 91.958473 2985.0 92.371674 3463.0 98.518082 2560.0 103.763733 2398.0 118.642357 2622.0 130.065338 3236.0 182.057297 4071.0 209.054993 5900.0 210.05278 14647.0 395.103638 1902925.0 413.112396 5328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120791 PEPMASS=743.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{[(2,5-dimethylphenyl)sulfonyl]amino}-3-indol-3-ylpropanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 INCHI=InChI=1S/C19H20N2O4S/c1-12-7-8-13(2)18(9-12)26(24,25)21-17(19(22)23)10-14-11-20-16-6-4-3-5-15(14)16/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23) INCHIAUX=PQDKVOGGOLWGRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120791 SCANS=18356 104.298271 5260.0 116.050941 46400.0 120.081841 21554.0 121.065987 97555.0 121.367203 3481.0 122.03743 23811.0 130.065933 5290.0 135.036331 28646.0 142.066193 520109.0 149.06102 15694.0 149.847305 3607.0 151.14537 3764.0 157.989868 4271.0 168.459457 4905.0 169.032913 3583694.0 169.609787 4916.0 184.043747 489263.0 186.056229 59480.0 196.173782 4100.0 205.062393 5285.0 208.00705 19343.0 243.014954 6376.0 369.24292 4879.0 371.107056 3960349.0 372.082153 7243.0 409.075653 25710.0 590.151306 21484.0 674.924622 5373.0 703.246033 3944.0 737.391296 5008.0 743.158691 25423.0 821.375854 4441.0 1184.338257 4702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120792 PEPMASS=364.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1,2-dimethylindol-3-yl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)CSc2nc(O)c3ccccc3n2)c2ccccc2n1C INCHI=InChI=1S/C20H17N3O2S/c1-12-18(14-8-4-6-10-16(14)23(12)2)17(24)11-26-20-21-15-9-5-3-7-13(15)19(25)22-20/h3-10H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PJDSKMDZRFBUMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120792 SCANS=18357 51.023628 4452.0 53.003731 3639.0 74.556824 3371.0 77.039139 15343.0 91.054199 7451.0 91.568062 3545.0 91.591057 3437.0 92.358612 3928.0 94.121964 3314.0 95.049332 6696.0 104.049316 70659.0 105.033127 42200.0 105.070107 5204.0 108.74633 3451.0 115.054268 15016.0 117.057747 3629.0 117.070007 7047.0 118.06485 4087.0 118.630959 4303.0 130.065262 13411.0 131.073029 122350.0 132.044357 5878224.0 143.072861 132784.0 143.085358 4941.0 144.080704 279685.0 145.039749 6320.0 145.088654 28532.0 146.096359 2049205.0 147.055313 24816.0 150.054871 1414042.0 156.080719 4281.0 157.088776 34341.0 158.096375 2031011.0 162.00087 52006.0 168.08136 4544.0 172.075516 620725.0 179.026749 5287.0 186.091125 150807.0 190.054138 5704.0 190.068237 205805.0 191.027161 962816.0 219.022049 4656931.0 346.100891 25669.0 364.110718 151435.0 364.217163 6313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120793 PEPMASS=362.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(1,2-dimethylindol-3-yl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)CSc2nc(O)c3ccccc3n2)c2ccccc2n1C INCHI=InChI=1S/C20H17N3O2S/c1-12-18(14-8-4-6-10-16(14)23(12)2)17(24)11-26-20-21-15-9-5-3-7-13(15)19(25)22-20/h3-10H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PJDSKMDZRFBUMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120793 SCANS=18358 57.97522 177073.0 71.189056 2257.0 83.839043 2457.0 104.275253 2350.0 116.066643 2509.0 130.067398 2553.0 132.032654 9754.0 145.040527 59934.0 157.961563 2603.0 159.05603 50194.0 161.035355 421387.0 169.076111 4379.0 176.006042 4192.0 176.022339 17839.0 177.012482 319760.0 189.012253 17007.0 190.020386 564911.0 190.03717 31921.0 191.028137 409195.0 209.026352 11956.0 217.006821 4114.0 271.830292 2894.0 288.113708 78257.0 302.128021 10779.0 328.10733 10714.0 362.096893 316715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120794 PEPMASS=386.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1,2-dimethylindol-3-yl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)CSc2nc(O)c3ccccc3n2)c2ccccc2n1C INCHI=InChI=1S/C20H17N3O2S/c1-12-18(14-8-4-6-10-16(14)23(12)2)17(24)11-26-20-21-15-9-5-3-7-13(15)19(25)22-20/h3-10H,11H2,1-2H3,(H,21,22,25) INCHIAUX=PJDSKMDZRFBUMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120794 SCANS=18359 72.419327 2582.0 107.048653 12426.0 144.08046 13344.0 154.890228 2393.0 157.945618 3629.0 158.096558 4207.0 172.075638 119516.0 186.091049 4950.0 213.008896 17003.0 214.684998 2224.0 221.016739 2308.0 240.982666 2199.0 241.003754 124291.0 386.092865 911859.0 401.696289 2712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120795 PEPMASS=540.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br INCHI=InChI=1S/C28H30BrNO5/c1-17-24(27(32)35-13-12-34-19-8-6-5-7-9-19)25(18-10-11-23(33-4)20(29)14-18)26-21(30-17)15-28(2,3)16-22(26)31/h5-11,14,25,30H,12-13,15-16H2,1-4H3 INCHIAUX=VSHCMWFKVGZKHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120795 SCANS=18360 75.84243 4157.0 80.043343 4335.0 82.39325 5167.0 83.992844 4354.0 87.052856 4477.0 93.070168 7800.0 94.064987 8613.0 117.057007 5130.0 121.065063 25812.0 122.059952 101325.0 123.874763 4225.0 125.015404 5995.0 125.943832 3914.0 132.044388 17603.0 132.080826 24693.0 133.052383 10537.0 134.059647 8042.0 150.05484 738813.0 158.059799 16275.0 160.038879 52908.0 160.075455 4670.0 167.035278 5006.0 176.070801 62064.0 178.049744 3236543.0 186.054764 24923.0 188.106857 73708.0 189.115417 10123.0 191.057388 16770.0 195.065384 5661.0 199.075287 5679.0 203.131256 5829.0 204.043488 8510.0 204.065399 225813.0 204.099564 53273.0 211.09964 4465.0 215.025665 8654.0 216.101685 237815.0 216.139282 22536.0 217.145691 43219.0 218.082535 4107.0 221.104416 280156.0 222.074707 4330.0 234.112152 4896820.0 260.126984 7730.0 269.103516 5148.0 270.067993 49970.0 272.083649 28513.0 274.062225 8794.0 280.095825 5643.0 280.129425 11445.0 281.037628 6748.0 283.082733 7399.0 285.091095 58304.0 298.063293 113387.0 308.129181 16298.0 316.072968 5428218.0 318.012604 8823.0 322.143799 5245.0 352.183044 5020.0 354.169403 3580026.0 370.044403 8625.0 372.135468 3054142.0 376.072693 18954.0 387.046967 4697.0 390.088989 7546.0 402.069855 137657.0 404.106049 7628.0 408.099762 18372.0 410.098053 9488.0 418.08252 4953.0 420.059814 9283.0 422.117188 29946.0 434.114899 17433.0 436.09375 59052.0 450.109619 9126.0 466.140594 259266.0 484.135559 36090.0 540.120667 25682.0 540.203796 45504.0 599.715149 5075.0 601.612549 5424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120796 PEPMASS=538.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br INCHI=InChI=1S/C28H30BrNO5/c1-17-24(27(32)35-13-12-34-19-8-6-5-7-9-19)25(18-10-11-23(33-4)20(29)14-18)26-21(30-17)15-28(2,3)16-22(26)31/h5-11,14,25,30H,12-13,15-16H2,1-4H3 INCHIAUX=VSHCMWFKVGZKHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120796 SCANS=18361 75.023659 7419.0 78.91861 1552374.0 79.018967 22000.0 81.034241 37935.0 82.005943 18570.0 82.40477 7497.0 92.972031 9179.0 93.034462 9936789.0 95.013741 44485.0 96.993057 26158.0 97.029343 58462.0 99.008842 10463.0 104.297836 4967.0 106.029938 34011.0 106.066261 27708.0 107.013817 23185.0 108.021767 19660.0 109.029457 168396.0 110.000763 103523.0 111.00058 9763.0 111.008408 8777.0 112.987732 25459.0 118.030113 6477.0 120.993156 193070.0 121.029587 37540.0 122.000793 24108.0 123.00882 85358.0 123.044739 5768.0 124.988007 32748.0 125.014977 5682.0 125.024437 117838.0 125.995819 172371.0 129.975357 7608.0 129.99054 10645.0 132.045166 5511.0 137.024368 1008997.0 137.995773 205401.0 138.031952 68661.0 139.003784 38268.0 140.011017 27322.0 140.9832 6475.0 141.019333 100802.0 144.045517 38461.0 145.052383 7499.0 146.02478 48165.0 147.032532 40103.0 148.040024 5805.0 149.035049 8481.0 149.048096 184173.0 149.061295 8442.0 150.055618 10353.0 151.039032 9130.0 153.019318 589076.0 153.055618 145086.0 153.990799 114547.0 155.021408 10062.0 155.035019 199707.0 158.06102 321258.0 160.040039 8330.0 164.002579 25108.0 168.02832 5862.0 168.042892 110242.0 169.014435 42692.0 172.075714 19511.0 173.04776 5048.0 174.018692 21263.0 181.013077 45265.0 181.037125 134926.0 186.091263 7409.0 188.035507 34996.0 188.10788 91137.0 201.041687 8118.0 202.051071 49541.0 206.118591 259105.0 207.855377 25861.0 210.054321 6533.0 211.060364 8246.0 214.086349 19733.0 214.121002 6855.0 216.066772 4422.0 223.06105 6809.0 225.041885 9009.0 226.048599 32852.0 230.000198 7639.0 231.008163 22539.0 236.069946 9779.0 237.139023 5748.0 238.048721 85108.0 238.085342 9400.0 239.057281 10479.0 240.058456 22480.0 242.038849 8855.0 242.075974 8962.0 244.050278 8035.0 245.103241 10680.0 250.045227 6620.0 252.058807 78781.0 253.037048 11550.0 253.073303 9834.0 254.037872 321274.0 254.069946 10083.0 254.080933 10026.0 255.044937 37299.0 256.055634 5950.0 258.029968 22109.0 258.113464 422180.0 259.040222 60019.0 264.066467 7254.0 268.054169 340802.0 269.060699 28803.0 270.069244 1802962.0 272.048737 101335.0 273.054535 5224.0 282.104279 9816.0 283.039642 7881.0 283.080292 20060.0 284.048401 80896.0 285.058929 23867.0 286.062347 8411.0 294.071716 5689.0 296.04837 50798.0 298.028046 103141.0 298.102448 21387.0 300.116913 46677.0 308.08316 11198.0 310.107056 43278.0 311.114594 4919.0 312.120117 24035.0 313.046692 25829.0 314.059967 75521.0 314.094696 11963.0 315.070984 24702.0 320.083099 9802.0 324.11972 17968.0 326.09903 66172.0 326.137787 7520.0 327.106262 25243.0 332.080353 28830.0 334.062317 51971.0 335.072723 86002.0 336.081848 37974.0 338.100128 8149.0 339.06601 12320.0 339.104858 14878.0 340.113617 21766.0 341.127045 116102.0 342.125549 21739.0 343.11911 7372.0 345.039612 8184.0 346.063782 51598.0 347.070129 41327.0 348.080444 35759.0 350.05481 6836.0 352.156219 54520.0 354.133484 8865.0 355.098907 163650.0 355.142944 15325.0 356.028046 6953.0 356.096832 13471.0 356.150146 131878.0 357.153503 9081.0 358.042725 20953.0 360.081665 38575.0 362.058411 54516.0 363.06781 79407.0 364.074646 157379.0 367.055817 8125.0 368.105743 13480.0 370.00412 11611.0 370.121948 534372.0 370.169861 23548.0 373.051422 6365.0 374.058716 101110.0 375.066833 123146.0 376.076721 194202.0 377.039764 31750.0 378.085968 24023.0 384.023621 37315.0 388.068939 20477.0 389.077362 10554.0 390.040558 44295.0 390.086731 32675.0 391.062317 409764.0 392.069824 1270454.0 392.12207 45720.0 392.149139 37011.0 393.069366 28842.0 400.054291 57660.0 402.053528 92402.0 403.06015 50514.0 404.02002 79675.0 404.06897 30845.0 405.077179 54486.0 406.085663 426347.0 407.093109 533878.0 407.148499 18422.0 408.101624 35504.0 416.069519 6054.0 418.043976 42955.0 419.056671 139851.0 420.092255 54040.0 422.116943 284322.0 422.176147 16709.0 433.072266 49809.0 434.080353 255509.0 438.141541 7344.0 444.082153 63494.0 448.088837 31906.0 450.103912 6895.0 452.08313 9516.0 464.124268 54481.0 465.127625 6121.0 476.125916 34979.0 477.136963 57897.0 478.101715 51607.0 479.140167 21707.0 482.133759 9020.0 492.144684 50709.0 493.12973 105432.0 494.163727 9207.0 508.153442 151347.0 523.178223 56092.0 534.931519 8914.0 538.112671 4288792.0 538.189209 9679999.0 538.290039 526195.0 538.327393 318314.0 588.88501 5520.0 615.697327 6373.0 1084.783081 5531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120797 PEPMASS=562.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br INCHI=InChI=1S/C28H30BrNO5/c1-17-24(27(32)35-13-12-34-19-8-6-5-7-9-19)25(18-10-11-23(33-4)20(29)14-18)26-21(30-17)15-28(2,3)16-22(26)31/h5-11,14,25,30H,12-13,15-16H2,1-4H3 INCHIAUX=VSHCMWFKVGZKHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120797 SCANS=18362 112.800201 3555.0 118.6521 3480.0 119.250923 3486.0 260.704071 3388.0 294.06543 73773.0 312.075104 22450.0 335.091675 5412.0 338.055878 53789.0 404.066803 5470.0 506.133209 156064.0 547.171509 6409.0 562.117004 4505641.0 562.197876 2642372.0 580.204956 15206.0 603.22522 95633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120798 PEPMASS=574.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 4-(3-bromo-4-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,7,8-pen tahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br INCHI=InChI=1S/C28H30BrNO5/c1-17-24(27(32)35-13-12-34-19-8-6-5-7-9-19)25(18-10-11-23(33-4)20(29)14-18)26-21(30-17)15-28(2,3)16-22(26)31/h5-11,14,25,30H,12-13,15-16H2,1-4H3 INCHIAUX=VSHCMWFKVGZKHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120798 SCANS=18363 80.916458 5693.0 82.411186 3287.0 83.680679 2933.0 83.68808 2729.0 89.423409 2975.0 93.034477 791596.0 136.228516 3125.0 137.024017 3990.0 142.292892 2944.0 153.019562 4424.0 158.502029 2808.0 165.947449 3141.0 188.107849 4490.0 206.118103 3366.0 209.019455 8246.0 223.360535 3226.0 258.110474 4346.0 270.069397 14319.0 370.12088 3849.0 392.068329 6081.0 436.055481 3860.0 538.12323 560380.0 538.203186 98495.0 556.115662 4323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120799 PEPMASS=327.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-hydroxy-3-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxyla te CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(O)c(OC)c1)O2 INCHI=InChI=1S/C18H14O6/c1-22-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18(21)23-2)4-6-14(12)24-16/h3-9,19H,1-2H3/b16-8- INCHIAUX=FRGQUTFBRMOBND-PXNMLYILSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120799 SCANS=18364 53.039082 4601.0 53.89735 2816.0 58.66362 3108.0 65.039001 4047.0 67.054619 4219.0 73.971008 4217.0 78.046471 6234.0 79.054558 4048.0 81.567139 2958.0 82.416008 3479.0 89.038727 40184.0 91.054512 23506.0 95.049217 22373.0 98.645203 2777.0 98.98423 55278.0 103.05442 23210.0 104.309143 4119.0 105.033569 28091.0 105.069778 29108.0 106.041359 6785.0 107.049568 3407.0 110.036087 3536.0 117.033379 16072.0 118.041168 5696.0 119.012733 47664.0 119.049057 7164.0 121.028168 32458.0 121.065323 22426.0 123.043777 45703.0 131.048813 5347.0 133.028397 3930.0 134.036194 676584.0 135.044098 13683.0 136.015717 36574.0 136.242737 3843.0 136.648071 3452.0 137.023132 6980.0 141.069183 7526.0 143.976181 3332.0 145.027924 6909.0 148.051559 7615.0 149.059845 31861.0 150.031265 4129.0 151.039032 61825.0 152.061966 61747.0 153.069656 7197.0 155.048798 7396.0 160.505112 3276.0 161.023636 4274.0 163.039261 6126.0 165.01799 99846.0 165.069962 65368.0 166.07753 21850.0 167.048553 4222.0 167.085236 39199.0 168.056793 33590.0 169.064346 21915.0 173.022781 13923.0 174.991928 5936.0 175.039383 17130.0 177.069534 7451.0 178.077988 29844.0 179.033798 644927.0 179.047928 28129.0 179.084442 12083.0 180.056839 37229.0 181.064728 31281.0 183.044312 5260.0 183.080261 5198.0 184.051697 7452.0 188.523438 2887.0 189.054535 19329.0 192.056824 31106.0 193.065155 15142.0 194.072998 7762.0 195.079788 41162.0 196.035675 21311.0 196.05336 35580.0 197.042801 4912.0 197.060089 68464.0 202.062607 6501.0 205.04892 91498.0 207.043442 33270.0 208.051849 88448.0 209.060791 23330.0 211.039383 6351.0 211.075455 57284.0 212.047012 39146.0 212.083054 4588.0 213.053848 7414.0 218.05751 19652.0 221.060135 7729.0 222.06778 3310.0 223.038986 19866.0 223.075302 34581.0 224.046326 39403.0 225.054749 44297.0 227.032928 3313.0 227.06987 13622.0 228.042023 4946.0 228.077576 4182.0 229.04866 6504.0 235.038361 65245.0 236.046844 52767.0 237.053894 40078.0 239.069931 233554.0 240.041946 30281.0 240.076645 23733.0 241.049316 16591.0 241.841217 3221.0 243.065369 7087.0 249.054352 7329.0 250.063171 4261.0 251.069336 7637.0 252.040848 50224.0 253.049286 60688.0 255.06488 220740.0 256.04007 11671.0 256.072327 53093.0 263.033722 15064.0 265.048828 12963.0 266.057159 83193.0 267.064819 933480.0 268.037109 78495.0 268.073517 14650.0 269.044098 5143.0 270.052002 15181.0 279.063995 6929.0 280.037109 11893.0 281.044495 102276.0 281.078735 9401.0 283.059662 39915.0 284.031006 252648.0 284.067169 88792.0 286.045685 24888.0 291.100708 3347.0 294.051147 23680.0 295.059753 863595.0 298.048004 16884.0 299.092529 3294.0 309.075195 7300.0 311.054565 558485.0 312.062469 243404.0 326.07254 4708.0 327.085754 3453923.0 328.309967 3645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120800 PEPMASS=325.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(4-hydroxy-3-methoxyphenyl)methylene]-3-oxobenzo[b]furan-5-carboxyla te CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(O)c(OC)c1)O2 INCHI=InChI=1S/C18H14O6/c1-22-15-7-10(3-5-13(15)19)8-16-17(20)12-9-11(18(21)23-2)4-6-14(12)24-16/h3-9,19H,1-2H3/b16-8- INCHIAUX=FRGQUTFBRMOBND-PXNMLYILSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120800 SCANS=18365 66.968559 2844.0 68.995193 12491.0 69.034187 10982.0 78.702667 2976.0 79.769043 2586.0 80.280128 2525.0 92.995216 13360.0 95.013382 16660.0 96.508263 2624.0 97.029137 3377.0 104.026733 18749.0 104.3181 3881.0 119.013397 3800.0 123.00885 25285.0 132.021698 352197.0 136.248734 3434.0 139.003418 4445.0 142.991745 5867.0 151.002777 4631.0 151.040131 86127.0 155.049698 11361.0 159.009277 18456.0 166.0271 4281.0 167.050278 21865.0 171.044937 13981.0 182.036301 6400.0 183.011475 2842.0 183.044952 40515.0 185.022919 3434.0 195.044586 23073.0 197.060638 16537.0 198.032578 4992.0 199.039902 24640.0 203.035965 5152.0 210.032349 10193.0 211.039993 35145.0 223.040039 55898.0 225.05574 15786.0 226.026901 5911.0 227.034698 16785.0 237.054367 5288.0 238.062683 3607.0 239.033783 5787.0 241.050598 6629.0 251.0345 4928.0 253.050552 32466.0 254.05896 10682.0 254.985825 18290.0 265.051086 9947.0 266.058899 32039.0 267.029938 33074.0 269.043427 6026.0 271.809143 2736.0 274.710815 2931.0 281.046692 12694.0 282.053345 615645.0 293.045776 112187.0 304.982666 134294.0 310.04837 722432.0 324.986328 48818.0 325.071716 1083919.0 408.527893 2976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120801 PEPMASS=339.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST077167 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCCN4CCC5(c6ccccc6NC15CC2)C43 INCHI=InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3 INCHIAUX=IYLRRIUNGGQRTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120801 SCANS=18366 55.018391 21432.0 56.050011 18782.0 58.065601 60755.0 66.736954 3201.0 67.054657 6562.0 69.651863 3437.0 70.065567 65784.0 79.054382 15638.0 81.069962 4569.0 82.065468 7207.0 82.979759 3227.0 84.081047 24878.0 87.04425 142527.0 91.054337 4918.0 93.070007 5065.0 94.065521 8326.0 95.08596 5391.0 96.080872 158448.0 98.09623 25186.0 98.535759 3355.0 104.278168 3840.0 105.069893 19052.0 106.065132 4130.0 106.688637 3258.0 108.080681 29301.0 109.088676 4547.0 110.096443 117825.0 118.065689 4803.0 118.642609 3928.0 119.085991 6269.0 120.081017 17697.0 122.096474 52518.0 124.075233 4612.0 124.112198 66779.0 125.115402 5499.0 130.032074 3600.0 130.06517 78014.0 132.080704 8311.0 134.09671 22593.0 136.112 28938.0 138.126953 4577.0 142.065231 17944.0 144.080612 56983.0 148.075684 7107.0 148.112183 8433.0 150.091202 12434.0 154.065186 17324.0 154.085648 4114.0 156.080933 75557.0 157.089828 3555.0 157.95845 4840.0 158.096634 17605.0 167.073593 7914.0 168.080978 73695.0 169.089554 4734.0 170.059998 16725.0 170.096176 35581.0 172.075668 39400.0 172.112534 3353.0 174.091415 14869.0 180.080994 60945.0 181.088852 7574.0 182.096832 73735.0 182.115189 6303.0 183.104263 30653.0 184.074997 4474.0 184.113159 12425.0 188.070068 7655.0 193.087158 4917.0 194.096527 89155.0 195.104599 21836.0 196.076401 22252.0 196.112137 243888.0 197.107285 869477.0 198.091507 6291.0 202.086288 82967.0 205.085846 5145.0 206.096191 27561.0 207.104019 13084.0 208.112015 129409.0 209.510101 4393.0 209.529541 5568.0 210.093872 6984.0 210.127838 20054.0 214.086273 15913.0 218.096725 3644.0 219.104111 8362.0 220.112167 42493.0 221.119781 21635.0 222.090668 4694.0 222.128281 67424.0 223.123016 63925.0 224.106705 7509.0 224.12912 50784.0 225.138535 1278726.0 228.102112 13161.0 234.091751 3345.0 234.101166 4529.0 234.127487 83458.0 236.106369 16936.0 236.144379 62378.0 237.138611 20416.0 238.147324 6294.0 246.1259 6240.0 248.142761 15486.0 249.138962 6280.0 250.121704 19656.0 250.1492 4365.0 251.154144 142398.0 252.161957 27067.0 253.169876 25370.0 261.136963 6642.0 262.123322 7284.0 262.159821 16398.0 264.136353 16587.0 268.133179 16545.0 269.140472 6170.0 270.148407 11931.0 276.138458 5482.0 278.15271 8046.0 279.148926 82064.0 279.185425 89914.0 280.128723 4262.0 282.150787 11302.0 289.167969 33135.0 290.153076 5700.0 294.148865 23719.0 296.16333 16547.0 307.179688 243123.0 308.16449 51128.0 310.179199 8096.0 311.173981 28784.0 315.884125 5718.0 322.185364 4520.0 337.591949 5719.0 339.206329 8823560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120802 PEPMASS=338.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST077167 CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1CC23CCCN4CCC5(c6ccccc6NC15CC2)C43 INCHI=InChI=1S/C21H26N2O2/c1-25-17(24)15-13-19-7-4-11-23-12-10-20(18(19)23)14-5-2-3-6-16(14)22-21(15,20)9-8-19/h2-3,5-6,15,18,22H,4,7-13H2,1H3 INCHIAUX=IYLRRIUNGGQRTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120802 SCANS=18367 58.065559 15602.0 62.130539 2112.0 64.79744 2347.0 70.065582 4434.0 71.117409 2261.0 74.12812 2300.0 80.049652 3479.0 84.08107 5083.0 84.959908 3779.0 87.044273 3224.0 88.743057 2219.0 92.372253 2599.0 94.065163 2592.0 96.080673 5650.0 108.080658 9278.0 109.088821 31954.0 110.096527 4627.0 122.096382 22331.0 123.099854 15350.0 124.112106 395508.0 130.065155 4071.0 131.068741 3078.0 134.096298 14816.0 135.099686 5224.0 136.111679 10082.0 147.099319 4026.0 156.080551 10324.0 159.099121 3499.0 168.080643 2824.0 182.096176 3615.0 197.079163 4468.0 207.099182 3482.0 209.113113 2802.0 222.110962 4448.0 223.122604 24820.0 224.126373 48046.0 230.580536 2728.0 235.129272 10072.0 236.124512 3174.0 249.13855 5200.0 250.141876 40516.0 251.151169 27342.0 252.157776 75962.0 263.152405 9644.0 264.156921 44534.0 278.135925 12227.0 278.172791 19094.0 278.344208 2466.0 279.964661 3382.0 295.152679 17532.0 305.164368 21384.0 306.167786 417014.0 309.158661 5651.0 310.164215 29752.0 338.194275 853748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120803 PEPMASS=309.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8- INCHIAUX=QFMIGYKAOSBQJF-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120803 SCANS=18368 55.899769 2664.0 60.63242 2660.0 65.998123 77823.0 76.94548 2721.0 78.034828 2666.0 80.82972 2696.0 95.01371 11333.0 104.953629 5471.0 106.029961 5378.0 107.037643 23766.0 111.008972 6697.0 118.029869 4275.0 119.013443 5791.0 123.008522 4323.0 130.029785 17657.0 131.037598 616407.0 132.021637 53904.0 132.045654 3420.0 134.024628 78675.0 136.016449 24452.0 136.210526 3415.0 137.024384 318311.0 139.039963 5917.0 142.029572 12892.0 143.562347 2950.0 144.045105 3164.0 146.024811 28312.0 148.016663 46830.0 148.039536 3774.0 158.024704 44821.0 159.032623 1546594.0 160.016693 428047.0 160.039902 233705.0 165.018982 5283.0 170.024658 163296.0 174.055923 105133.0 175.027863 30672.0 186.019699 85327.0 187.027542 230940.0 204.989243 19367.0 208.367615 10434.0 224.04686 5918.0 224.995758 5198.0 227.059097 22136.0 242.08194 4896.0 250.050583 20059.0 251.058334 11944.0 252.05452 4268.0 265.063171 4622.0 293.056427 45038.0 294.064819 289821.0 309.088196 2017388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120804 PEPMASS=311.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8- INCHIAUX=QFMIGYKAOSBQJF-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120804 SCANS=18369 65.038879 4888.0 71.313713 3212.0 73.953918 3639.0 74.348427 3081.0 79.05439 3359.0 88.018806 3583.0 89.038589 26186.0 91.054466 5033.0 92.050018 4689.0 93.033813 7220.0 94.041283 10735.0 103.054321 4813.0 104.049408 4588.0 105.033279 5442.0 108.04425 209517.0 109.052002 24738.0 110.036049 19866.0 110.059998 99217.0 111.043907 26961.0 114.033752 489713.0 116.04937 35680.0 117.033363 71240.0 118.065277 10941.0 119.049347 4542.0 120.044296 131091.0 121.03981 3845.0 125.059563 40052.0 132.044479 14695.0 133.052612 23546.0 134.036148 7047.0 134.059891 16506.0 135.04393 6277.0 135.055008 101494.0 136.038254 4343.0 137.047165 6883.0 142.028656 878007.0 144.044205 75905.0 145.028473 91799.0 146.059875 17738.0 147.044174 27929.0 147.067719 5243.0 148.075653 15791.0 149.059555 19279.0 150.05394 3281.0 152.070297 94111.0 158.060059 11823.0 159.032074 23226.0 160.039215 182495.0 161.046799 66969.0 162.054825 16358.0 169.039093 7183.0 170.023468 2190783.0 171.027023 7188.0 172.038544 13132.0 174.05481 67210.0 175.038147 4640.0 176.070312 92768.0 177.054504 47311.0 183.055115 17860.0 186.053879 3681.0 187.028519 6879.0 187.04985 126896.0 188.03389 95331.0 196.077377 3546.0 202.049591 533825.0 203.053146 3945.0 205.076416 15381.0 206.059647 19489.0 208.074768 6340.0 211.04985 157609.0 211.084549 7135.0 212.070633 13082.0 213.066284 6870.0 214.073227 6275.0 220.06192 4134.0 222.078766 15642.0 223.063019 13529.0 223.086716 22073.0 225.065445 14448.0 228.064972 16836.0 229.072449 3660.0 233.070084 23845.0 234.078384 3884.0 237.063797 3277.0 239.080765 14855.0 240.089005 16121.0 244.096558 115744.0 249.064529 4445.0 250.073242 48615.0 251.056427 89840.0 251.081421 115658.0 253.060532 11806.0 257.091431 6535.0 261.065521 7313.0 266.080627 166528.0 267.076172 33538.0 268.083496 69917.0 269.092041 5222.0 278.067444 18330.0 279.044861 3910.0 279.076355 110669.0 283.107422 91816.0 293.090668 21804.0 295.069824 45328.0 296.079071 6244.0 311.101929 2539811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120805 PEPMASS=310.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C17H14N2O4/c1-23-16-9-11(2-7-15(16)21)8-12(10-18)17(22)19-13-3-5-14(20)6-4-13/h2-9,20-21H,1H3,(H,19,22)/b12-8- INCHIAUX=QFMIGYKAOSBQJF-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120805 SCANS=18370 52.42878 2051.0 69.127693 2394.0 82.685257 2353.0 84.223473 2701.0 92.370117 2996.0 104.277733 2802.0 109.052177 273506.0 110.036163 3745.0 114.033722 72869.0 142.028625 145455.0 142.46669 2484.0 156.810623 2268.0 160.03891 28037.0 170.023529 589313.0 188.034103 13851.0 199.949448 2333.0 202.049713 270527.0 211.049774 53551.0 213.711105 3083.0 227.533401 2947.0 235.846802 2404.0 245.345215 2523.0 263.903595 3416.0 294.06189 9379.0 309.086945 39498.0 310.094238 214028.0 344.597809 2796.0 512.325195 3571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120806 PEPMASS=262.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C10H9Cl2NO3/c1-16-9(14)5-13-10(15)6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,13,15) INCHIAUX=GXJPXWMIOFURQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120806 SCANS=18371 62.963581 22616.0 73.945793 3286.0 82.391823 2760.0 84.984123 294685.0 86.96302 5504.0 88.978691 3408.0 90.169052 2711.0 104.274178 2719.0 108.983803 13889.0 112.978722 68860.0 113.986557 3662.0 120.951073 5448.0 120.960457 147992.0 126.994278 6197.0 128.002045 18543.0 134.343094 2728.0 136.200867 3074.0 138.231033 2681.0 144.960403 20243.0 145.004715 3626.0 145.788727 2484.0 148.95491 14286.0 158.97644 8890.0 162.970901 45379.0 164.882797 2893.0 172.955063 3602718.0 173.543823 3060.0 185.98671 23507.0 190.965515 15786.0 201.981705 225320.0 215.998581 4056.0 219.992188 16432.0 229.976654 317568.0 243.991501 39825.0 245.125626 3213.0 262.002808 87331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120807 PEPMASS=259.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C10H9Cl2NO3/c1-16-9(14)5-13-10(15)6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,13,15) INCHIAUX=GXJPXWMIOFURQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120807 SCANS=18372 53.438221 1986.0 53.72768 1836.0 55.378342 1790.0 57.192879 2077.0 58.208691 2220.0 60.605511 2080.0 61.98843 10106.0 62.081329 2086.0 73.958511 2518.0 82.40522 2852.0 92.386414 3033.0 97.550819 2164.0 114.019867 14052.0 144.961914 11932.0 147.99646 10176.0 154.006302 4490.0 181.357773 2194.0 183.972595 159236.0 191.946121 11974.0 191.984146 2611.0 199.967178 4568.0 227.962524 523128.0 259.988251 114794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120808 PEPMASS=305.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-[(3,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C10H9Cl2NO3/c1-16-9(14)5-13-10(15)6-2-3-7(11)8(12)4-6/h2-4H,5H2,1H3,(H,13,15) INCHIAUX=GXJPXWMIOFURQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120808 SCANS=18373 57.244598 1914.0 67.848663 2019.0 72.663437 2241.0 82.405663 2212.0 92.386574 2980.0 109.04097 2231.0 146.961151 2062.0 158.416931 2302.0 183.972137 11337.0 185.409927 2282.0 208.449326 10946.0 227.96257 22040.0 244.447388 2646.0 259.988647 27090.0 266.266235 2382.0 303.069916 2471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120809 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC46046 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) INCHIAUX=AUYYCJSJGJYCDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120809 SCANS=18374 51.023609 5573.0 57.42717 4757.0 63.023392 23449.0 64.031181 8469.0 65.038986 72966.0 66.04689 57176.0 67.042152 5989.0 72.52668 4442.0 74.023903 18518.0 77.03894 7427.0 78.046738 33195.0 79.017937 24982.0 79.042107 5129.0 80.049698 35468.0 81.033623 19887.0 89.038742 57754.0 90.046562 104343.0 91.054626 33218.0 92.025787 210381.0 92.049217 6749.0 93.033539 35598.0 94.041527 43948.0 102.046341 25927.0 103.053902 7014.0 104.049423 173575.0 104.061661 7270.0 105.03347 75008.0 105.057289 187800.0 106.041313 11564.0 107.012772 22065.0 107.049217 26447.0 108.020477 7209.0 108.044052 11217.0 109.028557 17256.0 109.146744 4418.0 111.031502 28565.0 111.044273 4803.0 115.054237 62550.0 116.049744 8384.0 116.062698 9402.0 117.057266 754736.0 118.040962 10692.0 118.065048 154239.0 119.012772 20140.0 120.0429 4495.0 121.038727 4877.0 128.061935 157953.0 128.072083 8791.0 129.069458 5852.0 130.065231 5050.0 131.049026 27478.0 132.009903 7777.0 132.020584 140741.0 132.04422 43090.0 133.051987 45675.0 134.060242 7571.0 139.055115 6371.0 140.062164 6026.0 141.069901 327718.0 142.065048 7392.0 142.077515 89134.0 143.049088 4569.0 143.072708 28473.0 145.065475 5737.0 149.04744 8560.0 152.061981 202587.0 153.069946 81947.0 154.065262 43399.0 154.077606 8609.0 155.048935 111153.0 155.061737 7243.0 156.0569 102761.0 156.07991 6468.0 159.044266 7462.0 160.015533 115335.0 161.022202 8350.0 165.070129 8850.0 167.049286 10378.0 167.073013 25685.0 168.056747 49594.0 168.080795 193955.0 169.064774 439290.0 169.08992 22148.0 169.227585 4596.0 170.061615 20365.0 170.072906 254338.0 171.043488 4554.0 178.026367 5344.0 178.065155 31052.0 178.934937 44016.0 179.048462 20536.0 179.072495 20608.0 180.056885 152089.0 180.080643 59478.0 181.064804 315235.0 182.057404 8320.0 182.0737 43647.0 183.044067 87987.0 183.936203 5016.0 184.05188 1198772.0 185.059937 7262.0 187.038483 42974.0 190.933823 38126.0 196.052643 27245.0 196.075562 333734.0 197.059769 2512511.0 198.067459 1769559.0 199.038605 30966.0 201.053665 5973.0 202.933655 4886.0 203.942444 22803.0 204.021988 4572.0 206.059875 21892.0 206.930481 55654.0 207.045517 7297.0 207.0672 75030.0 208.029312 5882.0 208.051804 269528.0 208.075363 66090.0 209.061783 84999.0 210.070251 112172.0 211.038849 492264.0 212.046677 205616.0 213.05481 27810.0 213.711975 5136.0 216.950867 286000.0 217.922562 28971.0 218.930099 9195.0 219.937912 331485.0 223.062866 91837.0 224.070435 1063497.0 225.054352 270370.0 225.078491 573056.0 226.062698 128122.0 228.041367 38881.0 230.932251 5715.0 231.938019 10272.0 231.961914 9033.0 232.945663 369884.0 234.924988 202894.0 236.046402 39835.0 237.054504 93278.0 238.05014 6859.0 239.033356 5478.0 242.953232 62885.0 243.962357 32579.0 244.909409 6684.0 244.969101 19124.0 245.940536 35244.0 246.92514 8237.0 253.049057 110944.0 254.057449 116733.0 258.049988 6451.0 258.924164 8764.0 259.956604 725785.0 263.927948 6298.0 266.968231 6072.0 280.945251 5081.0 282.960144 8379.0 286.919952 31252.0 287.926819 11257.0 294.96228 6480.0 295.96875 143290.0 296.003967 8392.0 296.977539 8609.0 306.960754 106460.0 307.970398 32741.0 309.947021 40507.0 321.972107 10139.0 322.954803 170553.0 323.962677 109559.0 324.971893 280086.0 334.954742 48658.0 335.962036 55202.0 338.950562 42466.0 349.968109 51958.0 350.975372 160982.0 351.983582 39150.0 352.967529 25375.0 358.841034 32572.0 362.95163 56144.0 366.969299 9374.0 367.953705 8896.0 380.961487 44790.0 386.833954 8783.0 414.830597 18999.0 437.860992 10886.0 448.849182 8419.0 450.868286 421732.0 451.876495 66673.0 461.859741 22066.0 462.867279 27011.0 463.870697 8785.0 464.846802 24736.0 465.856781 62714.0 472.823761 4979.0 477.880676 26594.0 478.886719 297739.0 479.874268 8193.0 489.859772 7095.0 490.856079 6203.0 506.860931 7206.0 507.866089 1036090.0 592.652283 8925.0 592.759399 206221.0 605.791504 3884966.0 634.770996 111560.0 646.816223 20113.0 651.797546 263543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120810 PEPMASS=649.783 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC46046 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) INCHIAUX=AUYYCJSJGJYCDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120810 SCANS=18375 51.633789 3816.0 72.008858 286540.0 78.054863 3902.0 82.394341 5016.0 92.37336 3788.0 94.662613 4575.0 104.282692 3729.0 120.550903 4704.0 126.525291 3756.0 126.905144 8977554.0 127.281219 4232.0 153.573456 3728.0 157.963547 4732.0 197.062729 4036.0 209.825119 8523.0 253.810043 6219.0 312.961395 3869.0 337.942505 4754.0 345.371674 4320.0 398.83783 6139.0 448.854401 130153.0 461.867188 5443.0 477.882965 5751.0 505.851349 98470.0 521.865906 4468.0 522.878296 44124.0 576.764526 25796.0 632.756653 325013.0 649.782776 176889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120811 PEPMASS=695.788 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC46046 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22) INCHIAUX=AUYYCJSJGJYCDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120811 SCANS=18376 50.466751 3128.0 58.425621 3128.0 72.009018 4639.0 78.788383 3271.0 118.653 3297.0 126.904907 104261.0 195.040787 3126.0 247.416992 3295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120812 PEPMASS=505.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,6-dimethylphenoxy)ethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-m ethylindol-3-yl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1c(C)cccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O4/c1-18-6-5-7-19(2)28(18)36-15-14-31-27(33)17-24-20(3)32(26-13-12-23(35-4)16-25(24)26)29(34)21-8-10-22(30)11-9-21/h5-13,16H,14-15,17H2,1-4H3,(H,31,33) INCHIAUX=SRNJLIPBXPQSNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120812 SCANS=18377 50.015579 88924.0 51.023411 172510.0 53.002571 6938.0 55.018291 15967.0 60.984261 7309.0 62.963612 7921.0 72.984337 5595.0 74.01532 15396.0 75.023071 97454.0 76.654083 3516.0 78.965729 3893.0 79.018066 82352.0 86.060028 31551.0 86.999702 607480.0 88.979134 6522.0 93.033386 15975.0 94.040833 7240.0 98.036072 4779.0 103.41671 3734.0 104.19355 3876.0 110.999191 57136.0 111.043663 22401.0 114.994469 68617.0 118.675972 4704.0 121.040169 3668.0 122.264351 4174.0 122.432404 3947.0 123.929466 3668.0 129.009949 195760.0 138.569214 6412.0 138.99437 9730029.0 139.004593 364664.0 139.421768 7696.0 152.02533 5744.0 157.004272 8680.0 158.001175 3961.0 159.067413 15835.0 160.075607 37522.0 166.106216 7961.0 166.12236 241504.0 173.083542 4424.0 174.090958 160538.0 182.035706 42044.0 183.020584 4926.0 200.068634 5672.0 201.079041 6759.0 201.10257 6501.0 202.085907 17615.0 208.132401 18266.0 220.076004 4055.0 229.09697 19389.0 234.091125 7548.0 235.099533 33246.0 243.112213 28493.0 244.120529 18030.0 245.129684 7236.0 245.745193 3815.0 248.071182 27872.0 262.086853 13156.0 263.093567 41529.0 270.067566 98351.0 282.031799 6805.0 283.039642 5487.0 284.084137 7941.0 296.046021 16646.0 297.054657 6049.0 298.062103 51222.0 310.650024 4354.0 312.077545 930701.0 337.072479 19227.0 340.073212 24073.0 349.191193 5100.0 350.080963 4738.0 351.167969 7551.0 365.105164 30940.0 383.114685 2331066.0 463.174957 18420.0 487.176666 114134.0 505.187622 605690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120813 PEPMASS=527.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,6-dimethylphenoxy)ethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-m ethylindol-3-yl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1c(C)cccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O4/c1-18-6-5-7-19(2)28(18)36-15-14-31-27(33)17-24-20(3)32(26-13-12-23(35-4)16-25(24)26)29(34)21-8-10-22(30)11-9-21/h5-13,16H,14-15,17H2,1-4H3,(H,31,33) INCHIAUX=SRNJLIPBXPQSNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120813 SCANS=18378 64.977699 3915.0 67.975632 3840.0 70.314781 2868.0 73.968483 3976.0 75.366241 2759.0 91.557457 2766.0 94.312271 3082.0 140.290695 3547.0 299.190674 2900.0 436.358551 3017.0 527.169922 3236895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120814 PEPMASS=549.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,6-dimethylphenoxy)ethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-m ethylindol-3-yl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1c(C)cccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O4/c1-18-6-5-7-19(2)28(18)36-15-14-31-27(33)17-24-20(3)32(26-13-12-23(35-4)16-25(24)26)29(34)21-8-10-22(30)11-9-21/h5-13,16H,14-15,17H2,1-4H3,(H,31,33) INCHIAUX=SRNJLIPBXPQSNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120814 SCANS=18379 73.973053 2547.0 76.871582 2345.0 82.423607 2948.0 92.403229 4334.0 121.065964 85356.0 136.244247 3412.0 154.991135 9225.0 195.305618 2436.0 198.537399 2750.0 210.429886 2641.0 215.626801 2791.0 284.411316 3118.0 297.811127 2866.0 365.186615 11452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120815 PEPMASS=539.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,6-dimethylphenoxy)ethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-m ethylindol-3-yl}acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1c(C)cccc1C)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O4/c1-18-6-5-7-19(2)28(18)36-15-14-31-27(33)17-24-20(3)32(26-13-12-23(35-4)16-25(24)26)29(34)21-8-10-22(30)11-9-21/h5-13,16H,14-15,17H2,1-4H3,(H,31,33) INCHIAUX=SRNJLIPBXPQSNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120815 SCANS=18380 51.882401 2580.0 55.592468 2678.0 70.737442 2495.0 71.577026 2532.0 92.405113 3146.0 112.98587 2689.0 209.767136 2903.0 209.78656 7052.0 454.974335 3112.0 482.351044 2630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120816 PEPMASS=444.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-7-9-18(10-8-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)17-6-4-5-15(2)11-17/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LJYVIIODZASOFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120816 SCANS=18381 64.041321 3264.0 65.038857 14161.0 66.251923 3578.0 69.033836 124685.0 91.054298 44267.0 109.06456 5574.0 117.069611 15747.0 118.064972 3340884.0 119.048897 45013.0 136.07579 20044.0 139.991348 3746.0 146.424591 3632.0 159.091507 26584.0 167.00209 21915.0 178.122955 3889.0 184.72287 3587.0 186.091095 4138899.0 187.031769 6788.0 215.02713 19942.0 227.117386 34664.0 232.054214 6439.0 259.064209 309584.0 305.401794 3453.0 444.147797 662394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120817 PEPMASS=466.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-7-9-18(10-8-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)17-6-4-5-15(2)11-17/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LJYVIIODZASOFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120817 SCANS=18382 69.033836 23623.0 74.492531 2689.0 91.054169 5806.0 107.925217 3268.0 112.442017 3265.0 117.069443 3298.0 118.064972 680313.0 136.075821 2773.0 139.533386 3140.0 159.09288 3721.0 186.09108 434638.0 223.513794 2836.0 279.030396 83024.0 280.038269 19853.0 281.046021 75085.0 310.32901 2760.0 364.646576 3014.0 384.661835 3069.0 411.213135 2820.0 466.130035 1696362.0 492.352386 2750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120818 PEPMASS=442.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[5-methyl-2-(3-methylphenyl)(1,3-oxazol-4-yl)]methylthio}-9-(4-methylphenyl )hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)oc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C24H21N5O2S/c1-14-7-9-18(10-8-14)29-21-20(22(30)26-13-25-21)28-24(29)32-12-19-16(3)31-23(27-19)17-6-4-5-15(2)11-17/h4-11,13H,12H2,1-3H3,(H,25,26,30) INCHIAUX=LJYVIIODZASOFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120818 SCANS=18383 50.02932 2695.0 57.975159 124458.0 65.014023 10256.0 73.817932 2627.0 73.826157 2376.0 82.405952 3607.0 92.025131 2878.0 101.444878 2561.0 104.294197 3507.0 130.360535 2615.0 155.061172 78868.0 155.074692 3742.0 156.05658 30256.0 187.033188 11599.0 197.059158 82515.0 198.0672 15743.0 223.062775 3213.0 225.078308 17170.0 228.023193 43205.0 254.9897 3353.0 255.034348 309938.0 256.042175 376527.0 257.049866 53269.0 341.987885 3206.0 423.84726 3067.0 442.132202 45963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120819 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120819 SCANS=18384 52.109402 120218.0 53.409691 87661.0 58.0658 103935.0 65.127136 96614.0 69.070534 3726554.0 69.074478 212196.0 73.941261 100866.0 86.096962 19318904.0 93.631279 108218.0 104.268158 132908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120820 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120820 SCANS=18385 67.337151 66941.0 69.070503 1245820.0 81.339027 54796.0 86.096992 9036559.0 89.739693 61942.0 92.368073 85057.0 106.958878 61648.0 118.642418 85437.0 132.10199 78653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120821 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120821 SCANS=18386 69.07032 556788.0 69.074509 27202.0 82.416687 18854.0 86.09671 3029129.0 86.662193 18756.0 92.394882 20572.0 118.675537 21343.0 132.103043 18767.0 153.420715 17337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120822 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120822 SCANS=18387 57.057709 4141.0 58.06551 3873.0 61.011059 4410.0 63.9981 9001.0 69.070267 183408.0 86.096649 845947.0 92.35305 2349.0 93.682739 2371.0 95.561943 2163.0 99.00309 10366.0 104.256851 2282.0 118.620049 2347.0 122.019119 9021.0 132.101654 3866.0 142.974579 4852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120823 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120823 SCANS=18388 57.453178 2149.0 61.987919 11975.0 62.993759 1727.0 65.801628 1956.0 66.742233 2035.0 71.664886 2022.0 73.952957 2535.0 82.398827 2148.0 86.060608 2636.0 118.6539 2416.0 130.087433 294822.0 137.573654 1945.0 138.185806 1886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120824 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120824 SCANS=18389 57.502159 1775.0 61.98793 3359.0 77.84269 2062.0 82.392761 2369.0 92.373016 2503.0 118.566544 2436.0 121.203773 2218.0 128.035538 2826.0 130.050766 4871.0 130.087341 159616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120825 PEPMASS=310.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)O)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19) INCHIAUX=QTUHHHIOMGXNRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120825 SCANS=18390 65.002861 19708.0 65.038872 3045.0 67.018562 3488.0 81.034286 25069.0 82.005699 11649.0 85.770828 2726.0 93.034561 4908.0 95.013893 5708.0 96.992912 18905.0 97.029266 44574.0 98.000908 4060.0 99.00872 4371.0 109.029472 25107.0 110.000954 71438.0 111.008659 3595.0 112.98777 13462.0 118.669098 3321.0 120.993073 13882.0 121.029549 3258.0 123.008347 11892.0 123.044884 5306.0 124.987373 20419.0 125.024353 73131.0 125.995872 122585.0 129.990585 5568.0 137.024475 206816.0 137.995895 124395.0 139.003586 6482.0 140.011261 16674.0 140.983398 3644.0 141.019348 64557.0 152.011383 12563.0 153.019394 205438.0 153.055817 178786.0 153.990814 60095.0 155.035049 54546.0 165.04274 6849.0 167.034805 19806.0 168.042618 63177.0 169.014481 26971.0 178.014725 66780.0 180.066879 4262.0 181.013947 15155.0 192.032043 2781.0 193.038086 396750.0 206.04628 27540.0 206.081879 6672.0 208.061569 489197.0 209.484131 5971.0 211.061249 23439.0 211.08075 2747.0 220.062698 5108.0 221.069489 116603.0 235.085373 21505.0 236.092651 117878.0 250.108841 25368.0 251.116669 55665.0 266.139801 514179.0 310.12973 1652072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120826 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)O)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19) INCHIAUX=QTUHHHIOMGXNRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120826 SCANS=18391 51.023369 3878.0 53.039089 58639.0 53.052151 2738.0 55.018349 4419.0 55.054649 6691.0 58.357441 3034.0 65.03569 2703.0 65.038986 28844.0 65.43972 2522.0 66.0467 6067.0 67.05455 16961.0 68.02594 3162.0 68.997383 5395.0 69.033798 5111.0 71.049332 4537.0 72.080948 17288.0 75.044167 12992.0 78.046638 5531.0 79.054527 170215.0 81.03373 97639.0 81.070213 88642.0 82.041588 3550.0 82.390083 3475.0 83.049088 5930.0 85.02861 6635.0 91.054153 5693.0 92.025574 4364.0 92.369797 3410.0 93.033386 10454.0 94.041496 23616.0 95.049362 26984.0 96.057068 77501.0 96.063652 5626.0 99.043793 3778.0 105.044403 4294.0 106.040718 3398.0 107.048668 16593.0 108.056717 33028.0 109.028389 24143.0 109.056427 5599.0 109.064743 134343.0 111.08033 33053.0 113.02314 26902.0 113.059677 25256.0 113.066841 2789.0 121.028198 20547.0 122.026733 4689.0 122.036201 112474.0 123.043854 5430.0 124.05191 192879.0 124.07547 17481.0 125.060173 3991.0 127.039284 4342.0 128.046844 39233.0 135.043701 6091.0 137.023407 48889.0 139.075302 293700.0 141.018295 37479.0 141.054871 3026.0 143.070282 11577.0 151.038712 43290.0 152.046707 396483.0 156.041656 81010.0 167.070099 3311.0 170.057343 3979.0 184.036148 32087.0 185.081207 16591.0 189.05452 14433.0 195.065125 2898852.0 204.179733 2841.0 260.932709 3666.0 269.489929 2801.0 288.92569 3650.0 314.37149 2826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120827 PEPMASS=334.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)O)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19) INCHIAUX=QTUHHHIOMGXNRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120827 SCANS=18392 52.780499 2507.0 66.737457 2533.0 70.607674 2458.0 72.17411 2339.0 96.746758 2236.0 104.276703 2801.0 109.598877 2359.0 110.580704 2926.0 111.510536 2555.0 134.616058 2288.0 195.065781 10518.0 235.057129 41050.0 316.113159 3490.0 334.125793 911530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120828 PEPMASS=621.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]butanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(C(=O)O)C(C)C)cc(OC)c1OC INCHI=InChI=1S/C15H21NO6/c1-8(2)12(15(18)19)16-14(17)9-6-10(20-3)13(22-5)11(7-9)21-4/h6-8,12H,1-5H3,(H,16,17)(H,18,19) INCHIAUX=QTUHHHIOMGXNRY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120828 SCANS=18393 59.934299 3296.0 63.019279 3459.0 65.002922 4738.0 81.034409 4539.0 82.005577 6061.0 92.382477 3807.0 96.993202 5736.0 97.02951 14194.0 102.243027 3511.0 109.02961 3278.0 110.000893 27561.0 112.987633 4514.0 118.661713 3780.0 120.992851 3498.0 123.045517 3225.0 125.024193 33233.0 125.995796 49215.0 137.024261 75736.0 137.060226 4050.0 137.135529 3075.0 137.995972 50001.0 140.011063 4392.0 141.01889 27768.0 153.019241 109860.0 153.033493 4519.0 153.055649 166044.0 153.990097 28416.0 155.034805 16971.0 167.034744 7427.0 168.042725 25565.0 169.014053 13957.0 178.014877 6843.0 178.050064 3343.0 180.066925 11591.0 193.03804 123212.0 208.061356 319152.0 209.207108 3575.0 209.22641 6459.0 211.061005 16854.0 221.069321 38974.0 235.085907 6037.0 236.092651 87110.0 250.108566 19621.0 251.116409 22686.0 263.682678 2820.0 266.139252 66771.0 271.090637 3417.0 310.129608 1263508.0 536.903076 3744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120829 PEPMASS=276.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methyl-2-(trichloromethyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1 INCHI=InChI=1S/C11H7Cl3O2/c1-6-2-3-9-7(4-6)8(15)5-10(16-9)11(12,13)14/h2-5H,1H3 INCHIAUX=IQYSTSHQRRVQGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120829 SCANS=18394 58.96096 3331.0 68.997551 92558.0 79.05423 6842.0 84.95977 30381.0 92.390121 3012.0 94.341011 2779.0 97.780449 2748.0 106.945 88576.0 107.049049 13359.0 108.056953 130315.0 115.054138 15853.0 116.489906 2926.0 132.056763 4835.0 134.939911 15180.0 135.044022 971523.0 144.057343 3410.0 149.015213 13563.0 150.023026 7042.0 151.030731 6218.0 152.046463 6181.0 153.010788 3637.0 166.017761 7225.0 172.99202 162144.0 177.010803 3239.0 178.018448 10940.0 179.025711 202686.0 184.990906 3539.0 186.000092 4483.0 195.020462 18406.0 198.970535 24255.0 206.013657 22653.0 207.021194 28674.0 212.986786 390011.0 220.96817 5613.0 223.015503 4844.0 225.012375 4639.0 230.957214 4010.0 240.981827 13640.0 241.989365 4882136.0 248.962723 10680.0 276.958252 2938156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120830 PEPMASS=367.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C21H22N2O4/c1-13-17(18-12-16(26-2)8-9-19(18)23-13)10-11-22-20(24)14-4-6-15(7-5-14)21(25)27-3/h4-9,12,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=MLBPVSCKTADTNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120830 SCANS=18395 53.039089 4169.0 66.756569 3500.0 75.022926 4402.0 79.018219 3430.0 79.05481 3500.0 80.04953 4629.0 83.049187 4671.0 84.966721 3572.0 91.054581 28863.0 103.017883 38128.0 107.012733 3671.0 111.043472 6788.0 115.053726 12901.0 117.069504 31213.0 120.020317 4711.0 125.05954 4753.0 128.061966 18997.0 129.069687 43053.0 130.064896 46507.0 131.072968 18773.0 131.085602 14719.0 132.04628 3240.0 132.056213 25895.0 132.080673 17768.0 135.043884 78021.0 138.97847 3500.0 141.070023 3979.0 143.072876 84316.0 143.08493 5888.0 144.067932 3534.0 144.080612 90586.0 145.088425 310623.0 146.05986 18261.0 146.072586 5610.0 147.067596 31905.0 147.080322 36357.0 148.075119 6053.0 153.054459 21542.0 156.080612 102419.0 157.08844 467416.0 158.008621 3800.0 158.059845 225623.0 158.096207 146643.0 160.075699 32397.0 160.11145 18606.0 161.082794 13460.0 161.096069 24544.0 162.090591 8351.0 163.038422 452862.0 164.043304 3477.0 171.080963 24226.0 172.075485 86513.0 173.083344 2485787.0 174.090958 26861.0 175.094284 5710.0 186.09201 6394.0 187.098724 46088.0 187.439209 4183.0 188.106705 7334773.0 206.080841 141681.0 209.785706 3744.0 258.089935 5500.0 302.080688 3652.0 305.12738 6133.0 316.096466 17660.0 317.102936 17072.0 332.126129 37196.0 349.154816 7053.0 350.138031 157862.0 353.148376 62595.0 367.16449 476802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120831 PEPMASS=389.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C21H22N2O4/c1-13-17(18-12-16(26-2)8-9-19(18)23-13)10-11-22-20(24)14-4-6-15(7-5-14)21(25)27-3/h4-9,12,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=MLBPVSCKTADTNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120831 SCANS=18396 50.0868 2337.0 56.116199 2599.0 56.809841 2178.0 80.726532 2529.0 92.395943 3481.0 118.67762 3476.0 209.094772 2451.0 379.56311 2539.0 389.146454 1416009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120832 PEPMASS=365.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C21H22N2O4/c1-13-17(18-12-16(26-2)8-9-19(18)23-13)10-11-22-20(24)14-4-6-15(7-5-14)21(25)27-3/h4-9,12,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=MLBPVSCKTADTNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120832 SCANS=18397 73.987099 2813.0 92.928139 2722.0 102.310654 2742.0 105.778214 2775.0 117.034218 3258.0 120.045517 2514.0 121.029297 71484.0 134.272491 2511.0 144.045151 41526.0 145.053268 26934.0 146.061325 12122.0 158.060806 82371.0 159.032455 6321.0 159.068237 20548.0 171.069901 4753.0 173.047775 15205.0 174.055862 92953.0 178.050751 549806.0 184.373535 2460.0 186.056381 5190.0 188.03508 5413.0 191.058731 14441.0 192.065414 2921.0 204.067566 3446.0 209.194809 6087.0 220.738464 3201.0 223.048447 55404.0 270.400635 2629.0 281.366119 2837.0 321.161438 25581.0 350.126831 138226.0 365.150787 1339705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120833 PEPMASS=411.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-{N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carbamoyl}benzoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C21H22N2O4/c1-13-17(18-12-16(26-2)8-9-19(18)23-13)10-11-22-20(24)14-4-6-15(7-5-14)21(25)27-3/h4-9,12,23H,10-11H2,1-3H3,(H,22,24) INCHIAUX=MLBPVSCKTADTNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120833 SCANS=18398 51.580311 2157.0 67.392036 2230.0 68.995483 4531.0 73.990372 3123.0 82.439346 2595.0 110.933411 2551.0 112.985893 5467.0 121.029083 2825.0 136.279495 2828.0 138.909592 2490.0 138.927246 3000.0 178.051086 18558.0 181.793304 2571.0 189.080048 2516.0 206.033127 2358.0 206.897797 4441.0 274.887573 4556.0 275.960571 2492.0 302.995178 2509.0 340.307465 2412.0 365.150574 143174.0 411.237488 2986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120834 PEPMASS=347.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=YGPNQBCIJMCYPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120834 SCANS=18399 52.252659 3202.0 56.038181 3336.0 80.049217 5232.0 84.9842 44741.0 86.980782 16216.0 89.669441 2988.0 91.054176 28861.0 104.269951 3916.0 112.978279 8231.0 115.054123 56296.0 116.062447 13424.0 117.057091 72753.0 117.069611 111955.0 118.065224 7152.0 120.960831 11944.0 122.957657 19703.0 128.001129 3940.0 129.070007 29641.0 130.065155 143368.0 131.072723 22288.0 131.085358 98558.0 132.080978 24944.0 141.069809 82169.0 142.065414 7222.0 143.072968 1958835.0 144.080673 17670.0 156.080887 124335.0 157.088394 63511.0 157.584305 6231.0 158.09642 9247016.0 158.610535 7002.0 164.966827 3860.0 166.560547 4641.0 171.091919 5604.0 172.099274 68913.0 172.955185 365318.0 173.959229 4175.0 174.952057 347376.0 215.997833 132969.0 259.515869 3608.0 290.835602 3274.0 312.035126 17218.0 330.046509 36383.0 347.072144 344146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120835 PEPMASS=345.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=YGPNQBCIJMCYPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120835 SCANS=18400 51.35791 2345.0 55.169258 2364.0 56.407318 3121.0 63.2981 2399.0 65.296272 2465.0 66.669739 2397.0 68.99543 2715.0 73.954277 3914.0 82.400787 4399.0 108.357513 2775.0 111.241364 2575.0 130.066345 33762.0 144.082001 3468.0 144.961807 49828.0 147.284317 2644.0 168.98909 3033.0 187.967651 1039534.0 199.087784 6465.0 209.521317 7180.0 266.989685 3454.0 278.987061 15818.0 280.98233 39528.0 295.241089 2728.0 304.983521 14476.0 316.982941 5239.0 345.056854 2220818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120836 PEPMASS=391.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=YGPNQBCIJMCYPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120836 SCANS=18401 68.995598 10452.0 82.414459 3096.0 92.995743 11448.0 104.297928 2393.0 134.98761 2732.0 142.992432 10012.0 146.961227 4714.0 146.987686 2582.0 154.993088 3732.0 172.809341 2502.0 174.95549 3284.0 180.989532 2808.0 187.967987 18701.0 192.989609 10357.0 204.989243 5209.0 216.989655 2848.0 232.744461 2834.0 238.90213 3363.0 254.986084 31938.0 266.986359 10607.0 302.987213 3008.0 304.983337 58708.0 324.99115 3484.0 340.981506 3218.0 342.979034 12221.0 345.057129 97221.0 370.974487 40451.0 390.980499 54096.0 400.448944 2513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120837 PEPMASS=369.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dichlorophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C18H16Cl2N2O/c1-11-13(14-4-2-3-5-17(14)22-11)8-9-21-18(23)12-6-7-15(19)16(20)10-12/h2-7,10,22H,8-9H2,1H3,(H,21,23) INCHIAUX=YGPNQBCIJMCYPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120837 SCANS=18402 51.95636 2267.0 53.031891 2205.0 56.965248 27025.0 57.070202 15467.0 58.06562 5590.0 59.04948 2772.0 62.06052 3777.0 67.054558 10238.0 69.070343 2925.0 71.085587 3692.0 76.076019 11349.0 81.07019 51918.0 84.081047 43716.0 92.363831 2579.0 93.237099 2636.0 95.085648 12037.0 98.962143 2490.0 101.637352 2569.0 102.091263 36587.0 104.268478 2929.0 115.054291 2821.0 116.106934 107406.0 123.116783 47209.0 127.034271 2960.0 142.121994 3793.0 143.072845 53078.0 144.076096 6190.0 158.09642 137458.0 158.110779 5362.0 159.100082 27361.0 214.185654 3336.0 232.065552 2806.0 241.185211 3606.0 246.044327 3327.0 257.058899 4010.0 264.053711 3924.0 279.961792 3251.0 283.263 56710.0 316.210632 20130.0 340.320587 23667.0 368.543274 72101.0 369.052002 1301097.0 369.305023 197665.0 369.54248 24872.0 369.807892 4719.0 405.02536 14266.0 406.02832 4620.0 407.026245 5446.0 410.079285 10988.0 423.037659 4228.0 425.036377 3081.0 433.81012 2911.0 455.348846 4242.0 540.421265 6026.0 735.011536 2891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120838 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc2ccc(O)cc2c1C(=O)O INCHI=InChI=1S/C10H8O4/c1-5-9(10(12)13)7-4-6(11)2-3-8(7)14-5/h2-4,11H,1H3,(H,12,13) INCHIAUX=PMQFCQKIRJLFAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120838 SCANS=18403 60.542839 2518.0 64.965782 2538.0 65.039299 29258.0 68.669281 2950.0 68.997887 5495.0 71.013733 3200.0 72.151772 2176.0 73.960258 2485.0 79.055183 3707.0 81.034279 11549.0 85.305321 2527.0 87.92511 34408.0 89.039223 2626.0 91.055107 12776.0 93.034477 19803.0 95.013527 8961.0 95.049927 10320.0 96.993141 29286.0 101.039574 11828.0 102.047409 78403.0 102.948723 100378.0 103.055298 201382.0 103.920036 36485.0 105.034279 5081.0 105.93573 4227.0 107.050247 27212.0 108.021591 222980.0 108.152893 2530.0 109.029297 18462.0 111.008507 3604.0 117.034393 25935.0 119.05011 208139.0 121.029259 44901.0 121.886482 2887.0 123.04509 40405.0 129.034271 14228.0 133.029388 28078.0 135.044998 5860.0 145.029297 59968.0 146.03717 132990.0 146.050156 4998.0 146.898636 5474.0 146.938461 49246.0 147.044998 1668944.0 151.039368 2770.0 161.024109 77002.0 162.893372 5110.0 164.231293 2844.0 170.987595 2925.0 173.024506 3404.0 179.034729 674617.0 191.034714 135140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120839 PEPMASS=383.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc2ccc(O)cc2c1C(=O)O INCHI=InChI=1S/C10H8O4/c1-5-9(10(12)13)7-4-6(11)2-3-8(7)14-5/h2-4,11H,1H3,(H,12,13) INCHIAUX=PMQFCQKIRJLFAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120839 SCANS=18404 54.37075 2203.0 65.765327 2004.0 65.833893 2126.0 82.403427 2327.0 88.346832 2332.0 108.02179 5105.0 118.657173 2418.0 119.050339 3095.0 120.474419 2282.0 135.994492 2501.0 136.216202 2630.0 137.864624 2128.0 146.037277 11198.0 147.045303 46343.0 161.024353 2560.0 179.034958 17987.0 191.035141 50724.0 281.978302 2577.0 337.969604 2699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120840 PEPMASS=384.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=RXKLYNPCLVNOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120840 SCANS=18405 57.045139 17050.0 58.995331 25373.0 67.176147 3795.0 73.842796 3815.0 77.223259 3312.0 84.985489 46081.0 86.005836 7981.0 87.507919 4067.0 91.181602 3138.0 92.216873 3626.0 106.039749 20700.0 107.023872 20909.0 108.055206 31512.0 109.871246 4290.0 110.03479 7431.0 111.042542 23195.0 123.001472 4992.0 124.050247 38036.0 125.016853 6140.0 126.001427 5130.0 126.011574 8046.0 127.035263 20471.0 128.638657 3318.0 133.0513 36682.0 134.035065 13601.0 134.059906 16008.0 135.04277 5041.0 137.045639 194642.0 139.991135 85388.0 140.026871 8113.0 142.046295 13760.0 145.025726 3700.0 149.045517 219931.0 149.059097 7575.0 150.011276 8424.0 150.053391 305407.0 150.995956 63245.0 151.061188 650785.0 152.027069 26949.0 153.011017 6576.0 153.022781 29502.0 154.006683 16783.0 154.046127 20173.0 159.040756 7009.0 161.045258 52932.0 162.053421 157950.0 163.061111 267391.0 168.022156 174369.0 170.038116 25433.0 172.036835 13769.0 174.052261 294396.0 177.022186 34546.0 179.056046 16676.0 181.017517 1865967.0 182.025009 63544.0 182.041458 29232.0 183.033249 37334.0 185.044464 19219.0 186.033203 30136.0 190.070999 5115.0 193.194794 3688.0 195.033188 4603599.0 200.031754 24367.0 202.048233 5866.0 202.085663 15029.0 208.858109 12332.0 213.043365 38118.0 222.044205 27230.0 223.027954 5371118.0 236.059341 46170.0 302.084686 3643.0 314.23938 4332.0 364.065125 7812.0 366.061249 21349.0 384.072266 245349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120841 PEPMASS=382.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=RXKLYNPCLVNOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120841 SCANS=18406 55.609081 2732.0 57.975182 74409.0 57.987549 2836.0 65.01387 4295.0 65.998177 11704.0 67.297119 2707.0 79.029953 63273.0 92.025681 3135.0 92.809753 2839.0 98.096962 3142.0 105.143219 3019.0 106.04113 30615.0 122.03614 15407.0 122.990051 11167.0 125.017982 6060.0 126.65519 3462.0 126.996979 4967.0 134.02327 39611.0 135.031097 14747.0 137.005051 12506.0 137.047104 18920.0 138.002563 4255.0 138.013229 152586.0 147.031601 34370.0 149.046997 388307.0 150.012726 3135.0 150.893921 2639.0 152.029144 59230.0 160.038528 27870.0 162.055313 6035.0 164.057419 25749.0 165.027145 4671.0 165.041687 38955.0 165.995804 6144.0 176.999741 6837.0 178.985367 4787.0 179.003448 219646.0 180.011368 928138.0 181.01918 1063969.0 185.034409 24838.0 190.037903 3552.0 191.993149 3997.0 193.019226 77310.0 193.037796 5876.0 195.017883 4306.0 195.03476 190928.0 199.025162 216231.0 204.010254 56873.0 211.998474 20765.0 221.014252 78862.0 232.005096 172683.0 250.047455 23744.0 265.070648 36334.0 292.045349 13716.0 293.053101 24546.0 308.07666 343083.0 324.056335 5340.0 339.052124 14166.0 344.303925 3158.0 356.622772 3094.0 382.059479 778670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120842 PEPMASS=406.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=RXKLYNPCLVNOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120842 SCANS=18407 73.959824 3012.0 134.060455 4930.0 204.006897 20483.0 265.349487 3595.0 406.054596 2477629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120843 PEPMASS=765.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[3-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-4-2-3-8(5-9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=RXKLYNPCLVNOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120843 SCANS=18408 57.975109 12205.0 66.760208 4420.0 79.029793 7981.0 79.0345 3065.0 82.418953 3431.0 92.400513 4353.0 98.878021 3450.0 104.311256 4084.0 106.040733 3589.0 110.557877 3008.0 118.682732 4518.0 134.023239 4986.0 138.013016 35253.0 147.031738 4449.0 149.04718 90767.0 151.141846 3691.0 152.028427 21696.0 160.037628 4377.0 165.041641 6895.0 168.52153 3295.0 179.003235 44148.0 180.011261 218229.0 181.019058 249704.0 193.01889 16186.0 195.034454 32131.0 199.025101 58927.0 204.009491 17622.0 204.517639 3392.0 208.071793 14194.0 211.997742 5362.0 221.014526 13809.0 232.004532 28317.0 242.78537 3689.0 265.070587 6740.0 308.077209 73196.0 339.877899 3729.0 382.059235 601385.0 448.421814 3577.0 455.875793 3472.0 523.059814 4825.0 741.694336 3659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120844 PEPMASS=347.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oridonin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-XKCURVIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120844 SCANS=18409 51.023479 4594.0 53.039139 7000.0 55.018349 47345.0 55.054699 38558.0 57.03397 6378.0 57.070381 7260.0 57.203121 3295.0 59.04961 6587.0 61.89991 3714.0 65.039093 18084.0 67.054626 114430.0 69.033981 31307.0 69.070267 149802.0 71.049423 6880.0 72.751808 3348.0 73.954361 3892.0 79.054527 318506.0 81.033691 21406.0 81.070183 478345.0 83.049232 24218.0 83.0858 36726.0 85.06498 12973.0 91.054367 204111.0 93.033653 5430.0 93.070007 157152.0 95.049332 46618.0 95.08564 224152.0 97.064987 26678.0 97.101692 4006.0 99.080429 41313.0 99.444054 3598.0 103.05439 78365.0 105.033821 6762.0 105.069893 542925.0 107.048981 41192.0 107.085487 152777.0 109.064873 41438.0 109.10128 110889.0 111.080643 8097.0 115.054367 45908.0 115.075333 5013.0 116.062027 7711.0 117.069893 167337.0 119.049263 19867.0 119.085541 179069.0 121.064919 29479.0 121.101257 109463.0 123.080063 33300.0 123.116707 27500.0 123.739464 3814.0 124.454277 3309.0 125.095978 52108.0 128.062042 48345.0 129.069794 130671.0 129.079865 6948.0 130.077133 5716.0 131.049408 22580.0 131.08551 174880.0 133.064804 705705.0 133.101212 87866.0 135.04361 6162.0 135.080276 59379.0 135.116562 13073.0 137.059921 18555.0 137.0961 7969.0 139.112762 5461.0 141.06987 128807.0 141.08139 6714.0 142.077896 50803.0 143.08551 159622.0 144.056046 4502.0 144.093826 6614.0 145.065002 84927.0 145.10112 93586.0 147.043747 5763.0 147.080505 75466.0 147.11705 18326.0 149.059586 36124.0 149.09581 59844.0 151.07547 33445.0 151.111786 25581.0 152.062073 19297.0 153.069733 65733.0 154.077759 40717.0 155.071152 15477.0 155.085281 141941.0 156.093506 22596.0 157.064865 83549.0 157.100922 119424.0 158.071548 6503.0 158.108795 5671.0 159.045105 13063.0 159.080292 125449.0 159.116608 77650.0 160.086777 4208.0 161.060196 31180.0 161.096176 34549.0 161.132172 23930.0 163.074951 34920.0 163.111328 17057.0 165.070099 83701.0 165.090942 17589.0 166.07785 57068.0 167.085541 166030.0 167.106323 23565.0 168.057495 4364.0 168.093735 24909.0 169.065399 40431.0 169.101074 154443.0 170.072784 17883.0 170.109451 5105.0 171.080307 71399.0 171.116684 95693.0 172.08783 6821.0 172.125122 5380.0 173.059875 22095.0 173.096329 50722.0 173.132614 21414.0 175.075409 19673.0 175.111816 18966.0 177.091324 20589.0 177.127243 5347.0 178.07785 23428.0 179.085464 90949.0 179.104935 7597.0 180.093033 31011.0 181.064331 35121.0 181.082794 5681.0 181.101089 142124.0 182.072601 34572.0 182.108414 26051.0 183.080231 134683.0 183.116821 82849.0 184.088181 14247.0 184.124115 4946.0 185.059616 14351.0 185.095871 108777.0 185.131989 27463.0 186.103241 3963.0 187.075851 28010.0 187.111893 59570.0 189.091965 14739.0 189.126953 7710.0 190.077866 13650.0 191.070221 7111.0 191.085754 34678.0 191.104156 6219.0 192.093521 23683.0 193.101196 83376.0 194.07309 6613.0 194.108749 23641.0 195.080597 117468.0 195.116547 92323.0 196.088531 41075.0 196.124313 19217.0 197.09613 162288.0 197.131363 62342.0 198.104218 8665.0 199.076904 26612.0 199.111633 68103.0 199.147598 40033.0 201.091187 57888.0 201.126724 8302.0 201.164154 22038.0 203.067963 7519.0 203.085831 19290.0 203.106644 11051.0 204.093002 6860.0 205.082153 44851.0 205.105438 28304.0 206.109192 21425.0 207.080734 24294.0 207.11676 59481.0 208.125 19086.0 209.061111 4776.0 209.076309 6499.0 209.096481 137841.0 209.131058 55301.0 210.103745 34210.0 210.139526 5756.0 211.075882 66051.0 211.111374 101718.0 211.146896 44908.0 212.119431 18529.0 213.091171 97206.0 213.126892 26528.0 213.162918 6487.0 215.069427 4619.0 215.1064 30652.0 215.141266 4346.0 217.101166 27911.0 217.121567 8768.0 218.108459 13605.0 219.080231 18725.0 219.117264 14521.0 220.088638 8431.0 220.124725 24231.0 221.096375 50882.0 221.132507 23950.0 222.103653 13868.0 222.14035 17020.0 223.074936 5587.0 223.11145 62898.0 223.148102 22406.0 224.119141 41057.0 225.090576 40763.0 225.127029 132611.0 225.163132 37879.0 226.134979 8409.0 227.069885 4871.0 227.106567 71143.0 227.142883 31466.0 227.178879 17902.0 229.086258 6575.0 229.121689 8013.0 229.158325 8568.0 230.108276 7552.0 231.101746 15201.0 232.12471 20144.0 233.096008 22292.0 234.104034 21390.0 235.112488 19581.0 235.148209 45169.0 236.119568 6491.0 237.090607 21142.0 237.127609 21374.0 237.163742 100017.0 238.099014 12889.0 238.134155 32340.0 239.106354 34694.0 239.142288 31255.0 241.085327 6779.0 241.122391 13910.0 241.157822 5769.0 243.100067 8602.0 243.13765 4795.0 247.148071 43540.0 248.119476 20192.0 249.12558 5197.0 250.135605 5739.0 251.109421 12115.0 251.143082 17404.0 252.114761 14304.0 253.125443 16669.0 253.158203 195285.0 255.102417 53304.0 255.138626 18586.0 255.173279 121964.0 263.143097 55431.0 265.158325 186401.0 266.129608 5949.0 267.174835 5582.0 267.343933 4349.0 269.153595 6484.0 271.168823 79857.0 273.184509 89737.0 275.164948 23057.0 281.153198 392169.0 283.168884 520202.0 285.146576 4758.0 287.163361 13850.0 293.153046 77489.0 299.163818 387444.0 301.179352 828841.0 311.163696 345305.0 317.177338 4729.0 319.190094 14406.0 329.174286 420661.0 333.598083 7607.0 347.184784 537954.0 347.61499 8568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120845 PEPMASS=387.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oridonin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-XKCURVIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120845 SCANS=18410 50.465321 2698.0 50.655991 2776.0 52.075691 2808.0 96.820709 2954.0 185.392075 3548.0 209.318146 5503.0 251.808594 3469.0 254.806778 3403.0 341.171509 47474.0 369.167328 125332.0 385.206726 3867.0 387.17749 6794700.0 389.163788 6275.0 405.189575 3426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120846 PEPMASS=363.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Oridonin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-XKCURVIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120846 SCANS=18411 66.035423 2056.0 69.034218 5199.0 72.992813 31088.0 73.029137 3311.0 83.049988 3675.0 95.049957 3074.0 98.703743 2279.0 107.049927 30325.0 109.029587 3519.0 111.0448 3937.0 119.049622 3334.0 121.029716 2640.0 121.065819 11016.0 123.044853 14934.0 123.081512 2977.0 134.036331 3549.0 135.045486 16906.0 135.081863 4467.0 137.097061 13325.0 139.076813 3100.0 147.04509 5734.0 148.05307 3721.0 149.059967 20474.0 149.097687 2730.0 151.076569 3952.0 151.112061 4776.0 161.097046 14842.0 163.07637 5153.0 163.114136 2624.0 165.092026 9925.0 173.097305 4373.0 177.055435 3769.0 179.107925 18910.0 191.1073 20593.0 197.096695 8976.0 203.107193 2983.0 208.701462 5209.0 211.097015 4703.0 213.09108 4932.0 215.10817 2827.0 225.091034 4627.0 228.07901 3706.0 235.075424 2546.0 241.122482 4990.0 245.081345 2644.0 246.08931 5694.0 251.143921 3633.0 253.088242 4712.0 253.123825 11273.0 253.159943 21661.0 254.130951 5773.0 255.137558 3123.0 263.144043 4662.0 265.159149 4154.0 267.137512 4267.0 269.120544 2905.0 269.154938 9600.0 271.168121 5605.0 273.184021 2686.0 279.101288 4068.0 279.136047 3656.0 281.154205 21835.0 283.169403 3440.0 291.139008 5045.0 294.126801 10159.0 297.14975 20685.0 299.164978 16566.0 301.180084 18560.0 309.149628 88441.0 315.159698 28808.0 327.160187 166220.0 333.170593 14570.0 345.170319 94905.0 363.181335 93398.0 364.330933 2830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120847 PEPMASS=409.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Oridonin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16-,18+,19-,20+/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-XKCURVIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120847 SCANS=18412 51.056221 2338.0 72.992798 2354.0 82.402611 2736.0 103.040359 2153.0 104.286308 2890.0 107.050339 4764.0 116.064362 2435.0 136.213348 2500.0 159.744553 2363.0 161.096115 2948.0 179.107147 2884.0 191.1082 2677.0 215.14389 2622.0 220.647247 2675.0 269.153839 2917.0 281.15625 8716.0 300.745331 2718.0 309.149292 19120.0 315.156952 3321.0 327.160858 24854.0 345.171234 35880.0 363.181549 41098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120848 PEPMASS=374.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-{[3-amino-6-methyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl]carb onyl}pyrrolidine-2-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H14F3N3O3S/c1-6-5-7(15(16,17)18)9-10(19)11(25-12(9)20-6)13(22)21-4-2-3-8(21)14(23)24/h5,8H,2-4,19H2,1H3,(H,23,24)/t8-/m0/s1 INCHIAUX=LUPOYOUOQBNILQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120848 SCANS=18413 58.77486 2716.0 70.065453 455179.0 104.287987 3166.0 106.245392 2700.0 114.055161 7074.0 116.070396 65951.0 116.079514 4542.0 163.996384 12036.0 176.997772 22690.0 184.002167 25739.0 187.047409 95468.0 191.007385 16163.0 204.008728 357815.0 211.013153 98722.0 211.336166 3102.0 229.003235 5527.0 231.019424 1414588.0 233.0345 17710.0 237.012833 35706.0 239.007935 259604.0 245.035004 4876.0 259.014282 3487944.0 269.021118 2921.0 272.045563 52593.0 328.070801 5684.0 374.076721 169903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120849 PEPMASS=372.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-{[3-amino-6-methyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl]carb onyl}pyrrolidine-2-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H14F3N3O3S/c1-6-5-7(15(16,17)18)9-10(19)11(25-12(9)20-6)13(22)21-4-2-3-8(21)14(23)24/h5,8H,2-4,19H2,1H3,(H,23,24)/t8-/m0/s1 INCHIAUX=LUPOYOUOQBNILQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120849 SCANS=18414 57.975182 130997.0 57.978249 8936.0 65.99778 5398.0 66.033913 12120.0 68.994911 6108.0 70.982597 3976.0 72.974541 5081.0 76.25177 2708.0 76.880463 2513.0 82.420372 4863.0 91.860252 2507.0 92.401169 3041.0 103.920013 3419.0 114.055763 8886.0 115.029243 2939.0 130.152924 3069.0 136.249039 3820.0 139.029816 3144.0 147.036163 4493.0 161.017044 11892.0 162.463303 2923.0 167.041519 3858.0 168.034027 11731.0 171.002274 3477.0 172.008972 5968.0 173.018066 61577.0 174.018997 11796.0 175.032272 13885.0 180.016296 6311.0 181.024155 33243.0 181.057693 10893.0 187.032776 6522.0 188.990601 3699.0 191.008423 131293.0 192.009644 32345.0 193.023911 10441.0 195.039642 3316.0 195.99118 3917.0 199.014725 12681.0 206.072067 20563.0 208.050735 11978.0 208.088211 3911.0 208.999405 24039.0 209.203781 6537.0 211.014359 16716.0 212.022736 66495.0 213.048904 13409.0 213.980011 3761.0 216.010712 25841.0 217.005325 469780.0 219.002884 36633.0 220.011887 38383.0 225.034119 4377.0 228.060287 11946.0 230.013031 25001.0 231.020691 203896.0 232.033295 5489.0 234.068085 20801.0 235.076813 3251.0 236.993973 4453.0 238.043015 9029.0 239.03038 21235.0 240.023163 14403.0 240.05954 81927.0 241.044296 12019.0 254.072571 4839.0 257.000183 4528.0 260.029449 13977.0 260.065918 78356.0 266.03949 3244.0 268.054993 113981.0 270.006561 6235.0 275.010345 10969.0 280.070923 6558.0 283.050934 4208.0 288.060913 28837.0 291.026245 12807.0 300.075775 3007.0 308.067413 278676.0 311.047302 3732.0 328.0737 682151.0 354.053101 15323.0 372.063751 308736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120850 PEPMASS=396.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-{[3-amino-6-methyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl]carb onyl}pyrrolidine-2-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H14F3N3O3S/c1-6-5-7(15(16,17)18)9-10(19)11(25-12(9)20-6)13(22)21-4-2-3-8(21)14(23)24/h5,8H,2-4,19H2,1H3,(H,23,24)/t8-/m0/s1 INCHIAUX=LUPOYOUOQBNILQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120850 SCANS=18415 68.424133 3016.0 70.065422 5034.0 70.219566 2119.0 73.954697 3281.0 82.401604 2915.0 92.047127 18529.0 98.620033 2572.0 104.287086 3535.0 115.044487 2413.0 138.052444 118837.0 164.03067 4195.0 215.528351 2435.0 220.874924 2119.0 259.474548 2306.0 260.839752 2587.0 299.006439 90740.0 340.031067 4215.0 396.059235 413916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120851 PEPMASS=745.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-{[3-amino-6-methyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl]carb onyl}pyrrolidine-2-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1 INCHI=InChI=1S/C15H14F3N3O3S/c1-6-5-7(15(16,17)18)9-10(19)11(25-12(9)20-6)13(22)21-4-2-3-8(21)14(23)24/h5,8H,2-4,19H2,1H3,(H,23,24)/t8-/m0/s1 INCHIAUX=LUPOYOUOQBNILQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120851 SCANS=18416 57.975189 19872.0 58.037251 3062.0 73.973824 3964.0 129.675522 3615.0 162.417175 3081.0 173.018402 7495.0 181.02478 6082.0 187.931915 3273.0 191.007935 16909.0 208.998718 3525.0 212.0233 15984.0 217.005463 85500.0 219.002701 4091.0 220.01178 3431.0 230.012939 3967.0 231.020935 35659.0 236.437592 3004.0 240.06015 14964.0 260.03302 3417.0 260.065979 21171.0 268.05481 16291.0 308.065857 21580.0 328.073975 81672.0 372.063538 208701.0 409.274628 3699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120852 PEPMASS=407.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-ethoxyphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O5/c1-5-30-16-8-6-14(7-9-16)17-12-19(25-23(26)18(17)13-24)15-10-20(27-2)22(29-4)21(11-15)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=QZLLHUFXFQXWMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120852 SCANS=18417 59.940449 2698.0 69.033897 3872.0 73.569763 2780.0 84.037666 2855.0 87.571167 3253.0 104.282631 4468.0 131.145432 3062.0 134.726395 3311.0 156.045685 3105.0 184.062286 2769.0 186.054901 4311.0 210.318649 3130.0 211.049805 15679.0 212.058441 4993.0 212.371811 4700.0 213.066635 3951.0 226.071854 3691.0 247.085876 18290.0 248.069946 5029.0 249.06517 6838.0 250.071838 22593.0 251.08139 20150.0 258.080841 3697.0 259.086273 18433.0 260.094971 6277.0 261.068329 4895.0 261.101715 22355.0 262.07663 3515.0 263.081482 18939.0 264.08847 5023.0 265.095947 5987.0 271.086182 22307.0 273.101196 11742.0 274.073608 3929.0 275.081329 29443.0 276.088226 18447.0 277.096741 5165.0 278.067719 14880.0 278.103363 10893.0 279.076233 30253.0 279.110626 6097.0 285.063751 4193.0 286.072937 3528.0 287.080475 51484.0 288.089203 33385.0 289.096558 262575.0 290.104431 43903.0 291.076233 12041.0 291.109039 8618.0 292.084564 31160.0 293.092194 7307.0 293.126953 3490.0 299.080627 6788.0 300.089874 14901.0 301.061035 3339.0 301.096191 17749.0 302.070435 3620.0 303.076141 51503.0 303.112152 9409.0 304.083801 11326.0 304.120239 6012.0 305.058105 4626.0 305.091248 34273.0 306.098724 43508.0 307.107513 15835.0 310.094971 15162.0 315.074249 14161.0 315.112457 31302.0 316.083405 45527.0 316.119415 6791.0 317.090912 173099.0 317.128723 143094.0 318.098907 64389.0 318.136139 28004.0 319.070221 14264.0 319.108002 6911.0 320.078552 76287.0 320.116272 14499.0 321.086639 71190.0 321.124542 7755.0 328.083923 4970.0 329.091125 16830.0 330.100983 6873.0 331.070557 39210.0 331.108612 15831.0 332.079132 12890.0 333.085175 78418.0 333.12439 10146.0 334.093872 23172.0 335.063843 8887.0 335.102417 56811.0 343.107208 4488.0 344.115051 13509.0 345.085541 75408.0 345.124207 61145.0 346.091461 11946.0 346.131622 41031.0 347.065094 52411.0 347.103912 13306.0 348.069061 23952.0 348.116211 23904.0 349.080597 203671.0 349.119781 65641.0 350.126373 12372.0 359.102295 16625.0 361.117615 115536.0 362.087524 5147.0 363.092285 89206.0 363.136078 27449.0 364.104431 4898.0 373.118317 98009.0 374.125244 17596.0 375.091766 6418.0 375.138794 5428.0 376.098877 3595.0 377.112152 158597.0 378.122284 11771.0 379.128082 18900.0 391.128754 100406.0 392.134094 3131.0 407.159363 1727604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120853 PEPMASS=405.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-ethoxyphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O5/c1-5-30-16-8-6-14(7-9-16)17-12-19(25-23(26)18(17)13-24)15-10-20(27-2)22(29-4)21(11-15)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=QZLLHUFXFQXWMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120853 SCANS=18418 68.995216 3640.0 69.71595 2608.0 104.307922 3474.0 129.610886 3318.0 149.343201 3225.0 185.64946 3160.0 200.881241 5192.0 204.990463 4763.0 233.610062 2980.0 234.420441 3254.0 235.051102 3224.0 254.986649 15374.0 258.04538 4310.0 260.059753 5033.0 274.076233 5042.0 275.04657 27756.0 276.056061 4281.0 276.090363 12561.0 287.048035 6081.0 287.080383 10134.0 288.055206 11672.0 289.063416 5818.0 289.097839 6104.0 290.071533 21270.0 291.042358 4662.0 291.078552 10980.0 300.055084 4560.0 302.069183 6952.0 303.041199 482690.0 304.085205 69771.0 305.09314 17534.0 314.070312 5334.0 315.040375 6556.0 315.076508 20530.0 316.048676 20087.0 316.085632 44711.0 316.123627 5729.0 317.056488 9095.0 317.093201 48408.0 318.064697 78386.0 319.110596 5920.0 320.079834 54938.0 320.977753 10023.0 328.049042 74954.0 329.056274 3594.0 330.064697 16081.0 331.035828 137517.0 331.07077 9013.0 332.080505 490242.0 333.089661 5099.0 336.075989 62265.0 343.071167 25998.0 343.111755 5090.0 344.078064 33003.0 344.11676 2685.0 345.052094 5316.0 345.088715 39386.0 346.058472 268677.0 346.096405 25760.0 347.061279 5727.0 347.104401 104799.0 357.08844 134518.0 357.136749 6139.0 359.105804 6653.0 360.075439 252457.0 361.0784 63799.0 361.122253 28003.0 371.103394 20292.0 374.092041 5278.0 375.098846 849825.0 376.105927 48061.0 389.113586 77056.0 390.122467 71390.0 405.145782 1686204.0 651.219055 3054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120854 PEPMASS=429.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-ethoxyphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O5/c1-5-30-16-8-6-14(7-9-16)17-12-19(25-23(26)18(17)13-24)15-10-20(27-2)22(29-4)21(11-15)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=QZLLHUFXFQXWMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120854 SCANS=18419 55.74641 2216.0 61.688011 2193.0 82.397743 2672.0 83.109932 2542.0 90.883476 2674.0 92.379333 3339.0 104.284393 2328.0 110.972923 2421.0 112.241768 2617.0 141.802689 2335.0 186.089676 2935.0 429.141235 1265655.0 447.150696 3454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120855 PEPMASS=811.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-ethoxyphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitril e CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O5/c1-5-30-16-8-6-14(7-9-16)17-12-19(25-23(26)18(17)13-24)15-10-20(27-2)22(29-4)21(11-15)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=QZLLHUFXFQXWMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120855 SCANS=18420 57.257641 2957.0 60.760052 3315.0 69.766731 3284.0 73.972954 3320.0 84.623161 3106.0 111.440582 3270.0 117.332123 3451.0 120.575813 3330.0 132.390396 3867.0 136.57756 3392.0 180.126419 3489.0 303.041748 67393.0 304.085999 5700.0 318.064423 7489.0 328.04953 13860.0 331.037415 14559.0 332.081329 37200.0 344.080902 4708.0 345.087128 5028.0 346.057404 26385.0 347.104553 8004.0 357.089508 6855.0 360.076447 22394.0 361.082672 4528.0 375.098846 95035.0 376.107574 3889.0 389.112915 6072.0 390.121674 3892.0 405.145691 309300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120856 PEPMASS=464.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-7-methylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C26H26ClN3O3/c1-17-3-8-22-20(14-25(31)33-24(22)13-17)15-29-9-11-30(12-10-29)16-23-18(2)32-26(28-23)19-4-6-21(27)7-5-19/h3-8,13-14H,9-12,15-16H2,1-2H3 INCHIAUX=GDASLVDUBPNSGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120856 SCANS=18421 51.023529 3800.0 52.671921 4025.0 56.049931 23892.0 58.065491 4755.0 59.0495 5649.0 69.033859 1336520.0 70.065437 17834.0 70.727791 4728.0 73.076508 4354.0 73.150574 4866.0 83.060516 121161.0 84.068443 63948.0 85.076233 101103.0 86.083977 19260.0 86.999817 9160.0 87.091957 7060.0 97.075981 39393.0 99.091507 20193.0 110.999817 15595.0 137.003983 8604.0 137.015182 31574.0 138.010406 8168410.0 138.994354 95894.0 139.004974 4914.0 145.064804 111787.0 147.080475 21149.0 156.020584 92171.0 159.080353 9507.0 160.05278 4880.0 161.059753 41850.0 173.060043 10223.0 175.074631 45683.0 179.036667 78469.0 180.056992 7942.0 199.076187 7738.0 206.036499 10590964.0 208.051086 35837.0 208.106277 18171.0 211.862305 4890.0 216.100586 42744.0 230.117767 5099.0 247.06282 54825.0 257.127777 98863.0 258.13504 9696.0 259.143677 1329533.0 266.093689 24920.0 271.143921 16863.0 303.223022 6554.0 327.169861 7943.0 336.011536 4359.0 350.095367 5723.0 378.088745 40660.0 464.172638 2895328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120857 PEPMASS=486.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)methyl ]-7-methylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C26H26ClN3O3/c1-17-3-8-22-20(14-25(31)33-24(22)13-17)15-29-9-11-30(12-10-29)16-23-18(2)32-26(28-23)19-4-6-21(27)7-5-19/h3-8,13-14H,9-12,15-16H2,1-2H3 INCHIAUX=GDASLVDUBPNSGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120857 SCANS=18422 56.965389 2632.0 61.120609 2617.0 66.742638 3761.0 68.0299 2604.0 73.952637 3003.0 77.493584 2405.0 80.325241 2283.0 97.930351 2991.0 103.211472 2759.0 104.287308 3627.0 133.136826 3130.0 136.209518 3012.0 149.173386 2878.0 372.584991 2656.0 391.609711 2800.0 486.157257 589367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120858 PEPMASS=333.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-oxo(4-hydroquinolyl))-N-[3-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cccc(C(F)(F)F)c1)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-16(24)13-9-15(23)22-14-7-2-1-6-12(13)14/h1-9H,(H,21,24)(H,22,23) INCHIAUX=QBYCBYLVSNRKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120858 SCANS=18423 61.908569 2642.0 66.937103 2836.0 79.89727 2837.0 81.057457 3182.0 81.900177 2631.0 93.339653 2682.0 100.179527 2760.0 110.93766 2607.0 111.879921 3031.0 115.035179 16363.0 116.049393 72191.0 117.057083 16361.0 121.051933 15849.0 124.913101 3024.0 128.038635 3183.0 128.049362 80460.0 131.835205 2874.0 132.044113 6923.0 142.045639 6085.0 143.030182 32685.0 144.044174 42831.0 145.025681 3413.0 145.052292 2687.0 146.059784 46490.0 148.039444 3460.0 149.047073 87184.0 150.034576 3197.0 157.96846 3146.0 160.036758 81038.0 162.055099 33296.0 166.045898 22508.0 168.025284 50350.0 172.024124 4469.0 172.038788 32165.0 174.034866 3525.0 177.041809 138534.0 178.047897 4176.0 188.031525 65001.0 190.065369 30047.0 194.041016 113741.0 195.049896 4072.0 199.051071 4249.0 205.075668 4473.0 206.042221 5078.0 210.036224 9936.0 217.075806 56061.0 218.084244 10739.0 219.068909 3130.0 219.091278 17751.0 220.075287 3881.0 221.070908 4448.0 222.071106 12746.0 223.065628 18589.0 229.076721 3024.0 232.06163 3054.0 234.079361 3484.0 235.085754 15525.0 237.081757 35100.0 238.066132 5455.0 240.060867 4438.0 242.078262 7070.0 243.074814 2853.0 245.070389 145257.0 247.065491 60522.0 247.090134 3481.0 248.07338 3234.0 250.065933 12495.0 251.060974 258703.0 252.069016 50375.0 253.070114 3945.0 257.088379 46964.0 258.072266 14476.0 265.076599 244334.0 266.062195 4787.0 267.072113 124731.0 268.081421 67542.0 270.07132 16800.0 271.067047 102419.0 273.065308 439913.0 275.061279 45541.0 276.069733 4775.0 284.075592 18097.0 285.046295 6785.0 285.082001 95331.0 287.077667 12716.0 293.071472 118919.0 295.067169 200165.0 296.074921 160923.0 297.062225 6213.0 300.070526 11998.0 305.089844 5560.0 311.062561 4577.0 312.069885 38078.0 313.077545 443432.0 315.07312 10994.0 316.064453 5769.0 328.061646 4617.0 333.083832 1385591.0 339.498169 3319.0 344.06012 5450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120859 PEPMASS=331.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-oxo(4-hydroquinolyl))-N-[3-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cccc(C(F)(F)F)c1)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-16(24)13-9-15(23)22-14-7-2-1-6-12(13)14/h1-9H,(H,21,24)(H,22,23) INCHIAUX=QBYCBYLVSNRKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120859 SCANS=18424 55.922211 2529.0 64.018257 2923.0 66.751587 2854.0 73.962151 3104.0 106.79966 2695.0 116.050682 295937.0 118.67038 3446.0 126.988579 3459.0 130.99292 3711.0 136.228653 3039.0 144.045578 3311085.0 146.004395 4599.0 160.038467 40296.0 166.01033 21934.0 180.990189 11489.0 186.017288 117524.0 188.034622 35595.0 216.989441 7072.0 233.734024 3320.0 244.9832 4317.0 266.988251 4741.0 285.06485 4670.0 288.061218 4984.0 330.97998 79960.0 331.070343 1945552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120860 PEPMASS=663.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-oxo(4-hydroquinolyl))-N-[3-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cccc(C(F)(F)F)c1)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C17H11F3N2O2/c18-17(19,20)10-4-3-5-11(8-10)21-16(24)13-9-15(23)22-14-7-2-1-6-12(13)14/h1-9H,(H,21,24)(H,22,23) INCHIAUX=QBYCBYLVSNRKEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120860 SCANS=18425 54.0886 2731.0 55.533611 2889.0 65.75341 2645.0 67.294197 2524.0 84.680054 2802.0 91.071442 2719.0 99.844421 3546.0 116.050507 25245.0 116.058517 3192.0 119.749512 3258.0 134.331161 3421.0 134.410904 3436.0 144.045334 193763.0 162.130569 3071.0 182.047073 3274.0 186.01712 6093.0 331.069733 173692.0 689.464417 3689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120861 PEPMASS=370.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-21-methyl-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoline]-3-ca rbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c1N=C(O)C21C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 INCHI=InChI=1S/C21H13N3O4/c1-10-5-4-7-12-16(10)24-20(26)21(12)13(9-22)18(23)28-17-11-6-2-3-8-14(11)27-19(25)15(17)21/h2-8H,23H2,1H3,(H,24,26) INCHIAUX=CMQPZLBLUZFQMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120861 SCANS=18426 54.894379 2626.0 65.014107 2095006.0 65.998016 2970.0 70.983658 2362.0 73.956032 3063.0 81.369453 2552.0 82.401993 2766.0 104.290894 2749.0 111.106667 2437.0 156.045639 225484.0 161.024689 6689.0 184.040405 179336.0 208.051208 3489.0 220.637497 3374.0 232.075577 4312.0 248.07196 70967.0 260.071625 4791.0 276.06665 360739.0 304.061584 749307.0 326.083008 3715.0 370.082916 56561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120862 PEPMASS=372.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-21-methyl-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoline]-3-ca rbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c1N=C(O)C21C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 INCHI=InChI=1S/C21H13N3O4/c1-10-5-4-7-12-16(10)24-20(26)21(12)13(9-22)18(23)28-17-11-6-2-3-8-14(11)27-19(25)15(17)21/h2-8H,23H2,1H3,(H,24,26) INCHIAUX=CMQPZLBLUZFQMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120862 SCANS=18427 52.812859 3148.0 53.619888 3308.0 55.01836 3199.0 61.379169 3147.0 61.464489 2955.0 65.038834 44400.0 86.207787 3050.0 91.054153 12415.0 93.033257 21104.0 95.048851 13951.0 106.064598 4782.0 111.043457 12135.0 116.049332 4944.0 120.044617 6249.0 121.028259 588307.0 140.049438 14578.0 141.056885 50297.0 154.064804 6174.0 157.945145 3614.0 159.067764 3601.0 167.059998 50713.0 169.075745 115977.0 170.059723 21423.0 179.059998 200753.0 180.042328 4060.0 181.062943 49662.0 181.079514 4343.0 185.070038 4518.0 194.071014 200984.0 195.054688 46234.0 196.086731 89630.0 197.070404 20384.0 202.078796 5362.0 203.085007 7386.0 205.063751 3769.0 206.070847 103858.0 207.054764 43779.0 211.073166 13638.0 217.089386 3831.0 218.095062 6165.0 222.065506 72999.0 223.049683 11871.0 223.073395 28869.0 224.08136 992523.0 225.065338 14106.0 227.072067 6333.0 228.081467 23876.0 230.097244 26073.0 231.081329 4506.0 233.059433 4351.0 233.083252 35342.0 239.044434 15046.0 240.078354 18573.0 241.059372 16646.0 242.084457 5699.0 243.091354 19143.0 244.075058 4007.0 245.106369 22080.0 246.091873 25741.0 250.060501 314148.0 251.043045 5026.0 252.074966 4084.0 253.07547 5568.0 255.091309 56910.0 256.074951 41878.0 256.100403 4853.0 257.106689 14143.0 258.081238 14481.0 260.070038 13112.0 260.123291 4225.0 261.077759 14801.0 265.073883 4431.0 268.071045 648831.0 270.102661 28243.0 271.085266 71104.0 271.110291 3452.0 272.093872 4644.0 273.102631 42422.0 274.085541 18539.0 277.096619 15916.0 278.080597 183417.0 279.089172 7040.0 280.086426 14695.0 281.071106 14010.0 282.104584 32095.0 283.084564 35703.0 284.077209 18805.0 286.070435 4774.0 288.113098 12533.0 289.088989 5469.0 293.067688 41692.0 297.089233 14663.0 298.097473 79265.0 299.0802 66367.0 300.118378 25759.0 301.095795 77374.0 302.091583 195034.0 308.08136 5270.0 311.068665 7465.0 316.107056 63972.0 324.07605 6485.0 325.084808 15881.0 326.091583 166880.0 327.072998 44167.0 328.07077 5205.0 343.09137 3773.0 344.102112 2978696.0 372.097015 127171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120863 PEPMASS=394.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-21-methyl-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoline]-3-ca rbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c1N=C(O)C21C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 INCHI=InChI=1S/C21H13N3O4/c1-10-5-4-7-12-16(10)24-20(26)21(12)13(9-22)18(23)28-17-11-6-2-3-8-14(11)27-19(25)15(17)21/h2-8H,23H2,1H3,(H,24,26) INCHIAUX=CMQPZLBLUZFQMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120863 SCANS=18428 55.436642 2139.0 82.384552 2708.0 92.361061 2948.0 131.284378 2139.0 136.183243 3099.0 138.105209 2355.0 394.079041 833383.0 412.090698 5425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120864 PEPMASS=406.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-21-methyl-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoline]-3-ca rbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c1N=C(O)C21C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21 INCHI=InChI=1S/C21H13N3O4/c1-10-5-4-7-12-16(10)24-20(26)21(12)13(9-22)18(23)28-17-11-6-2-3-8-14(11)27-19(25)15(17)21/h2-8H,23H2,1H3,(H,24,26) INCHIAUX=CMQPZLBLUZFQMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120864 SCANS=18429 60.54026 2270.0 62.850029 2168.0 65.01413 51274.0 70.539452 2151.0 71.592644 2186.0 73.37516 2791.0 81.139977 2325.0 82.399658 3379.0 136.210678 3567.0 184.03978 3551.0 195.093292 2469.0 197.632645 2526.0 207.621292 2337.0 269.905762 3000.0 276.066498 10120.0 304.061829 28928.0 325.097015 2377.0 370.083557 4388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120865 PEPMASS=351.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-4-(4-chlorophenyl)-2-oxohydropyridine-3-c arbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc3c(c2)OCO3)nc1O INCHI=InChI=1S/C19H11ClN2O3/c20-13-4-1-11(2-5-13)14-8-16(22-19(23)15(14)9-21)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H,22,23) INCHIAUX=FQGIPQRBIWLVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120865 SCANS=18430 71.263977 2762.0 90.339378 2909.0 95.853271 3054.0 107.569992 3334.0 141.056946 5762.0 148.038406 5604.0 174.010193 37017.0 181.039307 16652.0 190.063782 3458.0 191.071243 4504.0 195.186508 3332.0 201.021042 3894.0 202.064804 7447.0 203.072021 96892.0 204.020752 22378.0 207.066864 14475.0 214.065002 13236.0 215.072433 33257.0 220.075775 4939.0 223.029373 12614.0 224.026794 5960.0 226.04158 6118.0 227.04892 21433.0 229.01564 253225.0 229.074844 205992.0 230.061691 8033.0 230.082977 216614.0 231.06665 15696.0 231.090576 5433.0 234.078735 6098.0 235.061737 13515.0 238.040833 179239.0 239.035431 4213.0 239.060654 34947.0 240.067154 113087.0 242.082275 48446.0 243.067566 38904.0 244.062927 3631.0 245.070465 4802.0 247.027557 4044.0 248.025452 56459.0 249.020386 5399.0 250.041168 44705.0 251.049438 4788.0 257.069427 70204.0 258.077789 863537.0 259.086395 16134.0 260.093048 22409.0 262.072723 28225.0 263.03421 4233.0 264.04361 18313.0 265.051697 837137.0 266.035645 86834.0 268.062897 90427.0 268.095215 3781.0 269.068787 4309.0 270.077789 22076.0 275.03598 416144.0 277.053894 6093.0 278.034729 5925.0 279.03125 6822.0 285.065369 19518.0 286.073151 68422.0 287.080902 16438.0 288.087891 45612.0 289.073273 25950.0 292.038574 63175.0 293.046387 1735822.0 294.055298 7737.0 295.062836 7565.0 296.043915 5368.0 297.065155 49890.0 298.072296 357190.0 303.030945 148844.0 305.045593 30449.0 311.056305 6316.0 315.074127 60460.0 316.083679 157248.0 321.04129 246798.0 323.057129 16967.0 333.040924 55069.0 334.072449 55361.0 349.039093 5604.0 351.051697 4009797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120866 PEPMASS=349.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-4-(4-chlorophenyl)-2-oxohydropyridine-3-c arbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc3c(c2)OCO3)nc1O INCHI=InChI=1S/C19H11ClN2O3/c20-13-4-1-11(2-5-13)14-8-16(22-19(23)15(14)9-21)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H,22,23) INCHIAUX=FQGIPQRBIWLVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120866 SCANS=18431 53.822609 2661.0 55.24509 3155.0 56.550961 2571.0 65.038528 12550.0 65.9981 98612.0 66.001694 5680.0 70.772293 2817.0 73.967857 3719.0 90.034782 39091.0 92.396873 3687.0 92.994949 4653.0 93.034378 252763.0 93.040497 8222.0 106.464073 2944.0 112.635483 2904.0 114.033577 2917.0 117.034416 60298.0 118.029747 77411.0 118.679497 3017.0 121.028374 4085.0 160.040024 28838.0 166.028824 3403.0 173.001831 5091.0 174.010559 6676.0 199.006378 19143.0 200.013702 4481.0 201.022217 219569.0 202.006409 48662.0 216.989212 5941.0 225.022308 5397.0 227.001495 91501.0 230.059814 3412.0 236.026062 3942.0 242.061722 20921.0 250.042145 13362.0 251.033142 3438.0 252.022614 6210.0 259.049377 4379.0 264.045868 14632.0 265.030823 4411.0 266.036346 18648.0 267.033295 6413.0 278.037109 97771.0 278.985687 2887.0 279.032379 13757.0 282.979736 6011.0 285.06601 12876.0 285.928986 3027.0 287.045654 10940.0 290.026337 6177.0 291.032593 55325.0 292.040253 87847.0 293.048462 103047.0 294.032532 14448.0 295.027557 15093.0 303.031647 5075.0 305.047729 3704.0 307.028107 4360.0 316.049225 6656.0 319.027313 224395.0 320.035126 120970.0 321.043152 1027699.0 328.983154 13264.0 347.021973 12469.0 349.038269 1959745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120867 PEPMASS=373.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-4-(4-chlorophenyl)-2-oxohydropyridine-3-c arbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc3c(c2)OCO3)nc1O INCHI=InChI=1S/C19H11ClN2O3/c20-13-4-1-11(2-5-13)14-8-16(22-19(23)15(14)9-21)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H,22,23) INCHIAUX=FQGIPQRBIWLVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120867 SCANS=18432 50.25066 2400.0 74.85331 2153.0 74.931824 2150.0 92.378143 2971.0 109.197906 2285.0 112.161743 2298.0 118.655746 2472.0 209.081604 2410.0 210.271103 2598.0 248.086853 2667.0 373.033752 750669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120868 PEPMASS=699.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-4-(4-chlorophenyl)-2-oxohydropyridine-3-c arbonitrile CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc3c(c2)OCO3)nc1O INCHI=InChI=1S/C19H11ClN2O3/c20-13-4-1-11(2-5-13)14-8-16(22-19(23)15(14)9-21)12-3-6-17-18(7-12)25-10-24-17/h1-8H,10H2,(H,22,23) INCHIAUX=FQGIPQRBIWLVQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120868 SCANS=18433 62.05122 2935.0 62.94735 2999.0 66.75386 3337.0 93.034409 6888.0 99.372841 2891.0 104.309677 3594.0 109.183937 3057.0 141.198166 3119.0 162.764023 2961.0 178.953583 3025.0 201.022903 3672.0 297.354248 2967.0 319.027039 12877.0 321.04364 43085.0 349.038269 116435.0 349.388184 3069.0 542.826965 3010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120869 PEPMASS=349.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-chloro-2-(6-chloro(2H,4H-benzo[e]1,3-dioxin-8-yl))chromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(Cl)cc3c2OCOC3)oc2ccc(Cl)cc12 INCHI=InChI=1S/C17H10Cl2O4/c18-10-1-2-15-12(4-10)14(20)6-16(23-15)13-5-11(19)3-9-7-21-8-22-17(9)13/h1-6H,7-8H2 INCHIAUX=HHNWTRDHNGWBEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120869 SCANS=18434 51.023602 3815.0 68.682091 3296.0 68.997513 30925.0 81.359161 3616.0 81.572113 3675.0 86.999924 12996.0 98.999352 37882.0 100.384499 3187.0 102.046547 51066.0 123.191177 3270.0 126.994659 21614.0 129.009979 19499.0 131.996948 3645.0 136.008209 3309.0 137.015106 48483.0 138.108887 3164.0 138.994675 7780.0 139.00563 5402.0 145.005402 12472.0 154.989517 2248658.0 157.946411 3437.0 162.994354 61184.0 165.010284 389449.0 165.069702 37974.0 172.999405 28906.0 176.062454 5688.0 185.000549 5099.0 190.989517 87530.0 192.057449 14031.0 193.064789 15868.0 199.031006 36258.0 200.037704 33470.0 205.064392 14007.0 208.999878 62307.0 212.038284 34227.0 220.052658 5122.0 221.059372 27221.0 227.025238 31880.0 228.0336 108379.0 235.007324 4151.0 239.025864 13713.0 240.032425 7806.0 247.007812 3820.0 255.020325 115977.0 255.047562 6748.0 256.028687 84131.0 263.001526 29199.0 264.981934 101842.0 272.984802 7408.0 275.003998 5263.0 276.98053 5273.0 283.015717 50517.0 284.023285 93023.0 288.018036 4097.0 290.997192 1822751.0 317.520996 4257.0 318.992035 7422626.0 320.470642 6770.0 349.002655 894331.0 349.185394 20944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120870 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(3-ethylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2CC)c1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-6-5-7-12(8-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=URUVXKGMWRRULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120870 SCANS=18435 58.995449 68598.0 63.33226 3877.0 65.071007 3681.0 79.054573 48905.0 84.985847 4864.0 91.053886 8761.0 92.365402 3946.0 93.045372 4417.0 94.039558 5156.0 103.054977 4122.0 105.069878 17679.0 106.06498 201637.0 110.034813 18794.0 110.047371 6876.0 117.069344 5604.0 119.035339 4318.0 119.073021 17609.0 120.054893 5648.0 121.088287 19423.0 122.096413 7150.0 124.050217 27054.0 125.016373 21177.0 126.001266 6436.0 126.012001 25569.0 130.064896 57701.0 132.080795 54346.0 133.051865 44951.0 134.059921 108344.0 134.096237 170422.0 136.050049 8176.0 137.04567 820553.0 138.012329 6607.0 140.027267 31295.0 143.02742 7457.0 144.021744 6770.0 145.052841 4772.0 145.088364 90225.0 148.050644 26892.0 149.045853 112784.0 150.053635 42979.0 150.996506 8286.0 151.061188 150909.0 152.027603 80288.0 153.010406 8821.0 153.02327 29376.0 154.00679 121376.0 156.021515 6356.0 157.050659 6198.0 160.075516 70348.0 161.045563 33397.0 162.090973 8141.0 163.060989 18893.0 164.069077 19278.0 165.012146 7783.0 165.07724 36195.0 167.002075 42454.0 167.037781 5943.0 168.022705 252473.0 169.003815 8601.0 169.018951 27029.0 170.037567 6937.0 172.017319 22995.0 175.061188 402192.0 176.069229 103002.0 177.022156 4358.0 177.077194 28132.0 178.006622 5613.0 181.017654 4172496.0 182.038269 9411.0 183.033981 7119.0 193.019409 8829.0 194.026413 30153.0 195.033325 1860177.0 195.416718 4221.0 196.040939 5503.0 197.048721 24248.0 199.026001 3698.0 209.012512 244102.0 209.048859 4029673.0 227.058609 40573.0 236.059631 19420.0 237.043625 8315237.0 250.07457 70839.0 340.120514 28869.0 358.132202 170999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120871 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(3-ethylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2CC)c1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-6-5-7-12(8-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=URUVXKGMWRRULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120871 SCANS=18436 57.975029 54035.0 59.811771 3193.0 60.539379 3899.0 65.014099 49015.0 65.998001 19966.0 66.743057 4408.0 69.074791 3260.0 75.092308 3092.0 82.40065 4388.0 92.025208 50635.0 93.045639 187391.0 108.020332 3924.0 118.656708 3858.0 120.056267 6580.0 121.04155 3490.0 122.036133 3860.0 123.997467 6746.0 134.023285 20941.0 135.031189 960150.0 135.7146 3483.0 137.004776 11011.0 138.012558 7594.0 138.984085 4365.0 139.032898 6843.0 145.07666 15913.0 147.031479 11601.0 148.526215 2985.0 151.992203 3858.0 152.028931 41650.0 158.061035 309073.0 161.046814 26706.0 163.0625 1213938.0 165.99501 37653.0 166.044571 32024.0 167.003098 102362.0 168.99472 13636.0 173.046631 11047.0 176.070938 3543.0 179.003281 1101745.0 179.056381 36692.0 181.018051 5471.0 192.049026 135206.0 193.019104 38204.0 193.806305 2808.0 193.836044 4722.0 194.026718 1892740.0 195.034485 702657.0 207.034561 60426.0 207.053909 4202.0 209.050095 206827.0 211.098145 11979.0 212.099762 4475.0 235.029449 161257.0 254.104782 83994.0 282.13562 120785.0 284.563202 4444.0 284.60083 4040.0 298.112579 4841.0 313.112579 15033.0 356.118744 1133725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120872 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(3-ethylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2CC)c1 INCHI=InChI=1S/C17H19N5O2S/c1-3-11-6-5-7-12(8-11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=URUVXKGMWRRULO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120872 SCANS=18437 64.720123 3921.0 65.058823 4058.0 71.099777 3384.0 92.36544 4018.0 95.068283 4572.0 115.054024 6736.0 117.069519 4681.0 117.700798 4176.0 118.064911 72105.0 118.07341 4813.0 119.068367 38720.0 130.064926 47122.0 131.068222 39117.0 142.064758 5247.0 143.070526 8816.0 144.044952 3966.0 144.080658 63005.0 145.084274 47414.0 146.059998 138185.0 147.063278 97757.0 162.05484 21329.0 163.058228 9208.0 170.059753 16701.0 171.063553 16995.0 174.054474 7117.0 175.060028 4996.0 177.040756 5392.0 184.072861 16939.0 187.059448 29828.0 188.070541 22333.0 189.074051 20879.0 190.049805 27457.0 191.054047 29600.0 192.064789 75588.0 193.04921 18788.0 193.069183 65404.0 194.051895 10294.0 207.084778 6829.0 208.828781 16595.0 217.015625 28792.0 218.022949 304233.0 227.053375 24246.0 231.031982 18731.0 243.089661 5432.0 244.095627 42554.0 245.103149 55333.0 246.109146 6916.0 247.09053 5133.0 248.090302 25052.0 258.077667 18650.0 259.025391 100942.0 259.081177 98126.0 261.101379 6878.0 262.105743 33821.0 271.083801 6833.0 272.089844 52745.0 273.097076 70034.0 274.104309 20125.0 275.080017 45851.0 276.083771 140794.0 277.066925 5993.0 286.072876 5662.0 287.078217 111573.0 288.084198 180848.0 289.09494 38745.0 290.10022 303945.0 291.108063 143858.0 300.085938 30188.0 301.09314 150828.0 302.099854 343986.0 303.195435 6653.0 304.0784 95502.0 306.13092 98693.0 317.09259 30558.0 318.094635 292186.0 319.101227 52273.0 332.111328 26700.0 333.121979 59264.0 334.125763 1100344.0 336.141266 6862.0 338.483215 4736.0 380.114624 11243124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120873 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(C)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-15-7-6-8-17(13-15)25-16(2)22(24(27)29-12-11-28-3)20-14-21(26)18-9-4-5-10-19(18)23(20)25/h4-10,13-14,26H,11-12H2,1-3H3 INCHIAUX=OCRVGLBOBQCBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120873 SCANS=18438 59.04961 2639.0 63.01265 2427.0 76.949661 2986.0 92.38578 3575.0 104.292999 3084.0 106.347397 2492.0 110.092361 2863.0 136.224548 3175.0 144.711212 2384.0 154.038742 2430.0 177.434799 2831.0 194.05954 4684.0 218.096481 4744.0 223.061752 10454.0 228.078354 2965.0 242.094696 19389.0 243.10347 35287.0 245.095627 4229.0 246.091019 61017.0 253.087891 10691.0 254.096344 26769.0 256.077728 8291.0 256.108185 3806.0 257.11673 9932.0 258.127258 51326.0 267.103302 6220.0 268.111023 61672.0 269.11972 20809.0 270.09082 129706.0 271.098358 228634.0 284.105927 26112.0 285.113495 47255.0 285.628876 2768.0 286.12207 196889.0 287.125305 5367.0 297.116608 3148.0 298.084625 9713.0 299.093353 520954.0 313.107666 5587.0 314.11673 2134048.0 315.119049 3505.0 358.142578 5582.0 390.164734 19168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120874 PEPMASS=412.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(C)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-15-7-6-8-17(13-15)25-16(2)22(24(27)29-12-11-28-3)20-14-21(26)18-9-4-5-10-19(18)23(20)25/h4-10,13-14,26H,11-12H2,1-3H3 INCHIAUX=OCRVGLBOBQCBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120874 SCANS=18439 53.14785 2611.0 55.41156 2716.0 64.331017 2315.0 67.565857 2375.0 82.404877 2906.0 82.410248 2305.0 97.650902 2392.0 104.296547 3568.0 136.228729 2301.0 210.811569 3198.0 290.88031 2578.0 412.150848 456681.0 416.111389 3108.0 430.157043 3962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120875 PEPMASS=388.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(3-methylphenyl)benzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(C)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-15-7-6-8-17(13-15)25-16(2)22(24(27)29-12-11-28-3)20-14-21(26)18-9-4-5-10-19(18)23(20)25/h4-10,13-14,26H,11-12H2,1-3H3 INCHIAUX=OCRVGLBOBQCBCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120875 SCANS=18440 68.866127 2165.0 73.974731 2946.0 74.643837 2071.0 82.420959 2638.0 83.961746 2325.0 89.566147 2161.0 104.317574 2842.0 115.055206 19339.0 118.68692 3132.0 121.522057 2457.0 143.793701 2356.0 144.829697 2313.0 150.490982 2343.0 194.061203 29595.0 195.068909 9046.0 238.051422 11904.0 239.059341 3014.0 242.097321 9645.0 270.093018 50747.0 271.100403 16798.0 284.107452 3944.0 285.114685 9435.0 287.678345 2652.0 297.10141 25638.0 298.086823 9003.0 315.089691 2956.0 373.132599 38146.0 383.39447 2469.0 387.977539 2667.0 388.155609 145884.0 389.601074 3028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120876 PEPMASS=198.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-phenylthiopropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=XYUBQWNJDIAEES-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120876 SCANS=18441 53.939678 5934.0 58.99543 22058.0 65.03891 110177.0 65.04248 4502.0 66.751869 3819.0 68.979942 18843.0 70.942459 3230.0 71.012993 12600.0 74.006218 20173.0 88.039253 35186.0 91.054253 108200.0 95.049118 6142.0 103.054443 5384.0 108.002762 6646.0 108.717506 3966.0 109.010597 9298477.0 109.304993 4551.0 111.026199 68264.0 119.072906 17170.0 126.955139 4355.0 127.021202 15757.0 135.026093 816235.0 137.005203 32765.0 137.042374 7541.0 139.021072 131666.0 139.03273 5934.0 144.965714 4182.0 150.037003 76369.0 151.959808 4404.0 152.052567 53258.0 157.995743 3499.0 163.02095 102795.0 174.984711 17797.0 181.031464 3347469.0 188.095703 3241.0 198.001694 3993.0 198.057983 22906.0 207.025452 3138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120877 PEPMASS=196.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2R)-2-amino-3-phenylthiopropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=XYUBQWNJDIAEES-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120877 SCANS=18442 55.169842 2692.0 58.564339 2137.0 59.5354 2130.0 61.98811 2649.0 63.296791 2238.0 73.968384 2590.0 76.341652 2152.0 82.412949 3156.0 92.823196 2088.0 103.866508 2280.0 104.308212 2262.0 109.011803 733963.0 195.904495 2701.0 196.056244 8528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120878 PEPMASS=202.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7a-methyl-5-oxo-2,3,6,7,7a-pentahydrothiapyrrolizine-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)N1C(C(=O)O)CS2 INCHI=InChI=1S/C8H11NO3S/c1-8-3-2-6(10)9(8)5(4-13-8)7(11)12/h5H,2-4H2,1H3,(H,11,12) INCHIAUX=LVAMAFDAANOMGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120878 SCANS=18443 53.039139 3281.0 55.050282 3497.0 55.054741 99304.0 55.934952 5592.0 56.965279 18727.0 58.97184 2682.0 58.995499 206914.0 59.798759 2419.0 60.956429 2652.0 70.065536 302934.0 76.022003 4989.0 80.049858 15185.0 80.903458 2734.0 81.033836 5411.0 82.06562 11681.0 84.959923 30865.0 86.984261 6006.0 86.990143 139209.0 92.394707 3395.0 94.065262 303225.0 96.015221 3025.0 96.044327 4180.0 98.060158 4742141.0 99.044296 13884.0 100.991173 2928.0 101.950073 17487.0 102.091698 2951.0 104.304138 3751.0 105.000473 91448.0 110.060349 16046.0 114.956299 42044.0 122.059853 60918.0 123.06739 2941.0 128.052841 203606.0 128.951141 3793.0 132.966812 26462.0 133.017654 3891.0 146.961655 3008.0 150.055267 2956.0 156.047729 962570.0 161.012451 4565.0 168.06633 4351.0 178.957977 12548.0 178.969513 13166.0 179.022842 12472.0 184.042801 12908.0 196.979111 14179.0 202.053192 742285.0 231.380386 3096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120879 PEPMASS=200.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7a-methyl-5-oxo-2,3,6,7,7a-pentahydrothiapyrrolizine-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)N1C(C(=O)O)CS2 INCHI=InChI=1S/C8H11NO3S/c1-8-3-2-6(10)9(8)5(4-13-8)7(11)12/h5H,2-4H2,1H3,(H,11,12) INCHIAUX=LVAMAFDAANOMGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120879 SCANS=18444 56.300491 2087.0 58.995979 1857.0 66.761421 2685.0 73.973534 2332.0 80.050438 10768.0 81.034447 3033.0 85.011917 5070.0 87.027229 30625.0 94.066307 3536.0 96.045509 41410.0 103.92067 3122.0 104.317207 2632.0 111.999687 8073.0 113.006866 55864.0 118.688797 2879.0 119.910423 2174.0 122.061287 107986.0 124.891602 2011.0 136.248825 2236.0 143.910507 2103.0 156.049057 273732.0 185.461945 2243.0 200.038895 56642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120880 PEPMASS=246.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7a-methyl-5-oxo-2,3,6,7,7a-pentahydrothiapyrrolizine-3-carboxylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)N1C(C(=O)O)CS2 INCHI=InChI=1S/C8H11NO3S/c1-8-3-2-6(10)9(8)5(4-13-8)7(11)12/h5H,2-4H2,1H3,(H,11,12) INCHIAUX=LVAMAFDAANOMGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120880 SCANS=18445 56.36274 2148.0 67.793327 2517.0 84.939079 1980.0 92.400391 2409.0 96.673271 2102.0 124.141617 2428.0 156.04866 2726.0 158.009369 2537.0 200.0383 3048.0 245.434326 2116.0 259.521179 2172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120881 PEPMASS=347.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1cccc(Cl)c1 INCHI=InChI=1S/C21H13ClO3/c22-15-8-4-7-14(11-15)20-19(13-5-2-1-3-6-13)17-10-9-16(23)12-18(17)25-21(20)24/h1-12,23H INCHIAUX=WTBGPHMPZFMGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120881 SCANS=18446 63.023602 4035.0 65.002792 13008.0 72.188759 2720.0 87.17289 2908.0 91.0187 49063.0 114.657578 3283.0 121.738632 2820.0 125.524971 2757.0 135.00853 7055.0 150.995483 150411.0 208.052628 3710.0 212.149643 4257.0 217.068237 3171.0 230.986969 2958.0 237.054901 3346.0 239.086319 5767.0 240.988007 2972.0 241.066055 57600.0 242.014389 15800.0 249.048004 4557.0 254.98851 3223.0 257.061188 30338.0 260.978149 3295.0 261.055145 28209.0 267.081879 15294.0 275.063568 13254.0 277.042908 17812.0 282.071198 3623.0 283.078522 5126.0 285.055786 244135.0 290.054932 3774.0 291.057831 3341.0 301.043304 6588.0 303.058197 498920.0 305.038177 60516.0 311.070953 69213.0 319.053345 96051.0 345.032379 5750.0 346.594879 4137.0 347.048218 3939753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120882 PEPMASS=349.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1cccc(Cl)c1 INCHI=InChI=1S/C21H13ClO3/c22-15-8-4-7-14(11-15)20-19(13-5-2-1-3-6-13)17-10-9-16(23)12-18(17)25-21(20)24/h1-12,23H INCHIAUX=WTBGPHMPZFMGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120882 SCANS=18447 50.69215 2467.0 50.92593 2598.0 55.01828 3196.0 56.746059 2508.0 62.286968 2531.0 68.997551 39778.0 72.539612 2768.0 73.947441 3156.0 104.271828 3037.0 104.278618 2710.0 105.033363 13041.0 125.015213 10578.0 126.685753 2681.0 136.197418 3226.0 137.023605 46036.0 137.034653 4455.0 152.062164 10988.0 153.070007 25292.0 165.070221 12616.0 181.064774 253138.0 187.030807 3576.0 194.072815 3262.0 199.030884 103401.0 202.078125 5092.0 211.604706 2775.0 215.025787 93152.0 215.085922 29953.0 216.093567 17289.0 226.07872 5484.0 227.085007 4966.0 228.03479 5714.0 228.093399 27826.0 229.100586 22592.0 230.109726 4627.0 231.08046 3734.0 239.060425 5312.0 239.085281 63041.0 240.092865 53271.0 241.101089 61064.0 242.1082 6416.0 244.08873 6512.0 249.045853 3492.0 250.077988 17783.0 251.061859 10948.0 251.086914 6167.0 252.093262 40257.0 253.099869 23666.0 255.079697 28880.0 257.096039 166171.0 258.103638 74866.0 267.081665 4603.0 268.087646 65733.0 269.095795 143824.0 270.103088 50545.0 271.075256 23150.0 275.062225 28584.0 278.048553 4880.0 279.091675 10811.0 284.082123 14582.0 285.090881 94986.0 286.098663 381748.0 293.072388 141024.0 293.128967 3138.0 313.085632 75449.0 321.066864 5008.0 349.062317 1305154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120883 PEPMASS=371.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1cccc(Cl)c1 INCHI=InChI=1S/C21H13ClO3/c22-15-8-4-7-14(11-15)20-19(13-5-2-1-3-6-13)17-10-9-16(23)12-18(17)25-21(20)24/h1-12,23H INCHIAUX=WTBGPHMPZFMGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120883 SCANS=18448 51.759399 2187.0 66.736153 2752.0 82.223267 2588.0 83.838226 2237.0 85.960831 2167.0 90.28231 2135.0 92.369904 2446.0 97.014832 2123.0 132.548416 2511.0 169.3694 2447.0 175.415176 2397.0 371.044037 154679.0 389.059296 2738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120884 PEPMASS=695.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1cccc(Cl)c1 INCHI=InChI=1S/C21H13ClO3/c22-15-8-4-7-14(11-15)20-19(13-5-2-1-3-6-13)17-10-9-16(23)12-18(17)25-21(20)24/h1-12,23H INCHIAUX=WTBGPHMPZFMGIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120884 SCANS=18449 53.293228 2764.0 55.701561 2677.0 67.930847 3476.0 104.291206 3101.0 109.779541 3092.0 118.659927 3953.0 144.719879 3014.0 150.997559 3077.0 185.41069 3235.0 259.744965 3110.0 283.217957 3040.0 285.055695 5447.0 303.059204 20833.0 329.63208 2992.0 347.048096 242919.0 613.85022 3437.0 682.857666 3461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120885 PEPMASS=283.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxy-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(OC)c([N+](=O)[O-])c1 INCHI=InChI=1S/C12H14N2O6/c1-3-20-11(15)7-13-12(16)8-4-5-10(19-2)9(6-8)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,16) INCHIAUX=IUFNZEBZYYCLOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120885 SCANS=18450 53.039101 31265.0 66.04689 3308.0 76.031212 5741.0 77.038834 4131.0 78.046692 44382.0 81.033577 9687.0 82.041733 3362.0 82.387466 3248.0 84.959953 3775.0 94.041496 3173.0 95.049347 6139.0 104.025703 3823.0 105.033546 1617387.0 107.013397 4456.0 121.028351 28822.0 133.028351 177590.0 134.035934 20883.0 136.015533 172218.0 136.186386 2743.0 138.031189 590583.0 149.010834 30552.0 154.025864 36689.0 166.025955 66364.0 179.058014 3632.0 180.029099 2544735.0 193.060181 6711.0 198.039886 6015.0 209.055511 103597.0 227.066101 3768.0 237.0504 243380.0 265.082397 14346.0 272.154968 2989.0 283.091705 48442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120886 PEPMASS=281.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxy-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(OC)c([N+](=O)[O-])c1 INCHI=InChI=1S/C12H14N2O6/c1-3-20-11(15)7-13-12(16)8-4-5-10(19-2)9(6-8)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,16) INCHIAUX=IUFNZEBZYYCLOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120886 SCANS=18451 60.890831 2692.0 65.998428 3050.0 67.018791 22231.0 68.997971 40067.0 69.034233 13552.0 79.018837 34203.0 81.993584 3079.0 91.218987 2412.0 93.034439 12209.0 95.013931 247713.0 96.992973 4872.0 97.029572 5776.0 102.035072 4660.0 104.823273 2472.0 105.021942 3427.0 106.00589 12561.0 107.013893 5527.0 115.920326 2679.0 118.029808 14340.0 118.662956 2975.0 120.914879 2383.0 121.029694 94409.0 122.024773 4250.0 123.008926 458647.0 125.024323 4415.0 128.035172 11477.0 132.009842 2499.0 146.024094 9126.0 149.012207 20720.0 152.035034 3250.0 153.006851 142294.0 153.18866 2389.0 161.035675 4297.0 162.019318 9279.0 163.014984 9383.0 175.014725 3791.0 176.022476 10456.0 184.577637 2522.0 190.014633 4575.0 191.010223 19410.0 193.025909 12397.0 197.991989 28535.0 209.057709 3065.0 213.015259 32623.0 220.012772 684874.0 235.036285 293971.0 253.046707 17610.0 254.422821 2412.0 258.469666 2478.0 280.984955 11265.0 281.052704 6931.0 281.078369 154480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120887 PEPMASS=327.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxy-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(OC)c([N+](=O)[O-])c1 INCHI=InChI=1S/C12H14N2O6/c1-3-20-11(15)7-13-12(16)8-4-5-10(19-2)9(6-8)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,16) INCHIAUX=IUFNZEBZYYCLOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120887 SCANS=18452 55.343521 2231.0 58.498581 2286.0 68.998032 4366.0 71.064171 2027.0 73.957916 3149.0 79.018822 4357.0 83.024696 2746.0 87.925369 3833.0 90.497391 2144.0 92.384087 2466.0 93.287163 2335.0 95.013786 56712.0 97.747864 2032.0 101.415337 2239.0 102.949043 10903.0 121.02977 23521.0 123.008789 124599.0 136.216537 2420.0 146.938858 14611.0 149.012268 3257.0 153.006958 31869.0 157.986832 2704.0 176.022568 3446.0 184.14328 2356.0 190.927841 8054.0 193.399643 2693.0 209.839111 5031.0 214.798141 2097.0 220.012817 171297.0 220.366211 2429.0 222.783905 2555.0 235.03656 87176.0 236.972717 2367.0 251.661301 2541.0 253.047989 2879.0 266.992157 2390.0 281.078339 225534.0 294.979645 2231.0 319.115601 2470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120888 PEPMASS=305.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(4-methoxy-3-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CN=C(O)c1ccc(OC)c([N+](=O)[O-])c1 INCHI=InChI=1S/C12H14N2O6/c1-3-20-11(15)7-13-12(16)8-4-5-10(19-2)9(6-8)14(17)18/h4-6H,3,7H2,1-2H3,(H,13,16) INCHIAUX=IUFNZEBZYYCLOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120888 SCANS=18453 52.585232 2054.0 57.07666 2314.0 82.387413 2225.0 90.241867 2288.0 90.976677 11542.0 96.204224 2119.0 101.246696 2154.0 105.033821 2955.0 169.882751 2390.0 180.029114 4931.0 207.508179 12805.0 285.731537 2363.0 305.073944 259887.0 305.136902 12793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120889 PEPMASS=414.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3-amino-6-(2-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carbo xamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3ccccn3)ccc12 INCHI=InChI=1S/C23H19N5OS/c24-20-16-8-9-19(18-7-3-4-11-25-18)28-23(16)30-21(20)22(29)26-12-10-14-13-27-17-6-2-1-5-15(14)17/h1-9,11,13,27H,10,12,24H2,(H,26,29) INCHIAUX=HKYYCVRLYFDNIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120889 SCANS=18454 52.465481 4305.0 61.675468 3817.0 73.22467 4323.0 78.034187 5450.0 96.044281 7249.0 115.053757 6876.0 117.069168 39331.0 132.080597 10131.0 136.287964 4126.0 141.057053 183972.0 142.052887 7220.0 143.07251 21868.0 144.08046 513020.0 155.060349 45691.0 161.106842 6179.0 166.051743 6273.0 167.059998 24548.0 168.067917 202868.0 168.083939 7037.0 172.0215 19629.0 182.070908 825572.0 183.078552 17147.0 187.085892 20192.0 188.039322 7876.0 188.05722 7239.0 193.063202 209990.0 194.071564 42125.0 198.023483 14087.0 199.032028 444000.0 200.039307 10134.0 201.048355 69178.0 211.032089 92385.0 214.042786 8249.0 224.026611 18464.0 225.035248 54729.0 226.04277 8716080.0 227.050598 194079.0 228.058228 754835.0 229.045349 4971.0 242.037766 95165.0 252.997284 5606.0 253.032639 4193.0 253.05394 57645.0 254.037598 6450195.0 267.06955 6946.0 271.063446 94377.0 272.047424 39873.0 283.064514 32018.0 397.110931 17927.0 414.136993 5208728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120890 PEPMASS=458.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3-amino-6-(2-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carbo xamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3ccccn3)ccc12 INCHI=InChI=1S/C23H19N5OS/c24-20-16-8-9-19(18-7-3-4-11-25-18)28-23(16)30-21(20)22(29)26-12-10-14-13-27-17-6-2-1-5-15(14)17/h1-9,11,13,27H,10,12,24H2,(H,26,29) INCHIAUX=HKYYCVRLYFDNIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120890 SCANS=18455 76.794434 2222.0 83.053047 2152.0 118.679482 3272.0 129.714752 2506.0 185.072357 17373.0 215.25177 2607.0 226.04422 29330.0 238.436676 2545.0 314.328186 2573.0 412.123505 100135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120891 PEPMASS=436.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3-amino-6-(2-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carbo xamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3ccccn3)ccc12 INCHI=InChI=1S/C23H19N5OS/c24-20-16-8-9-19(18-7-3-4-11-25-18)28-23(16)30-21(20)22(29)26-12-10-14-13-27-17-6-2-1-5-15(14)17/h1-9,11,13,27H,10,12,24H2,(H,26,29) INCHIAUX=HKYYCVRLYFDNIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120891 SCANS=18456 55.154469 2153.0 61.38995 2288.0 86.003891 2352.0 92.238037 2621.0 155.297394 2565.0 168.299423 2729.0 215.521378 2699.0 278.398163 2372.0 436.119354 1139105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120892 PEPMASS=412.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3-amino-6-(2-pyridyl)thiopheno[2,3-b]pyridin-2-yl)-N-(2-indol-3-ylethyl)carbo xamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3ccccn3)ccc12 INCHI=InChI=1S/C23H19N5OS/c24-20-16-8-9-19(18-7-3-4-11-25-18)28-23(16)30-21(20)22(29)26-12-10-14-13-27-17-6-2-1-5-15(14)17/h1-9,11,13,27H,10,12,24H2,(H,26,29) INCHIAUX=HKYYCVRLYFDNIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120892 SCANS=18457 82.415581 2557.0 185.072235 332418.0 199.034241 2514.0 209.745895 5227.0 225.03508 3398.0 226.044693 450075.0 269.049591 19721.0 270.034454 26685.0 412.123901 397568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120893 PEPMASS=363.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccccc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C21H18N2O4/c1-25-18-9-14(10-19(26-2)20(18)27-3)17-11-15(13-7-5-4-6-8-13)16(12-22)21(24)23-17/h4-11H,1-3H3,(H,23,24) INCHIAUX=UCDHUMYDVNHERP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120893 SCANS=18458 55.47699 2865.0 61.296719 3029.0 107.048813 13523.0 112.228638 3010.0 141.057114 14185.0 147.068115 13679.0 148.899597 2839.0 153.054184 3103.0 156.044388 7446.0 157.997467 3071.0 168.067825 18585.0 170.059875 7226.0 174.054901 3971.0 195.055038 39529.0 197.070374 14423.0 204.079468 4034.0 210.079071 6335.0 214.066223 4444.0 216.080643 5600.0 217.073792 21711.0 225.065994 16846.0 228.07991 12095.0 229.073685 9760.0 230.096481 4567.0 231.091003 42576.0 232.075623 12951.0 233.069901 4815.0 234.077957 51904.0 235.08638 90692.0 240.183853 3301.0 241.07605 18787.0 242.083984 7013.0 243.091278 38376.0 244.074875 7109.0 244.099487 24744.0 245.070618 40304.0 245.104034 23671.0 246.091476 5760.0 247.086426 86651.0 248.094223 21045.0 249.101929 29611.0 253.074402 3297.0 255.091125 75849.0 256.074188 15820.0 256.099823 10887.0 257.075043 6593.0 257.10788 5523.0 258.077148 23468.0 259.086487 108978.0 260.094482 34995.0 261.069824 3636.0 261.101746 7535.0 262.07309 94271.0 263.081055 100217.0 266.068237 12035.0 269.070465 18792.0 270.080933 3695.0 271.086426 184939.0 272.070526 3879.0 272.094971 56190.0 273.066071 75406.0 273.101349 595652.0 274.109802 123035.0 275.080261 30890.0 276.087402 26867.0 277.096008 28597.0 283.085388 32624.0 284.093658 40007.0 285.06543 39798.0 285.102539 28869.0 286.074005 17749.0 287.080902 196802.0 288.089233 11904.0 289.06192 10133.0 289.096466 97407.0 290.068329 19988.0 297.067291 5492.0 299.081116 48626.0 300.088837 93975.0 301.061127 33876.0 301.096375 465167.0 302.104858 119868.0 304.083435 116112.0 305.091553 294533.0 311.080719 6185.0 312.089966 24968.0 313.096741 15416.0 314.067749 6802.0 314.104523 16085.0 315.075897 138539.0 316.083374 18708.0 317.091614 329729.0 318.098511 5397.0 319.07016 22265.0 319.107056 175130.0 320.078125 7252.0 327.076416 5697.0 329.091522 312982.0 330.099335 87122.0 331.070465 75166.0 331.108612 38932.0 332.078308 17312.0 332.116058 13363.0 333.086273 601817.0 334.093262 7029.0 345.084473 15015.0 347.10199 214150.0 348.108398 20153.0 363.133362 3038625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120894 PEPMASS=361.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccccc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C21H18N2O4/c1-25-18-9-14(10-19(26-2)20(18)27-3)17-11-15(13-7-5-4-6-8-13)16(12-22)21(24)23-17/h4-11H,1-3H3,(H,23,24) INCHIAUX=UCDHUMYDVNHERP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120894 SCANS=18459 55.682701 2323.0 65.998207 3217.0 67.353447 2727.0 68.432243 2829.0 68.948097 2588.0 68.995468 4260.0 71.391869 2267.0 82.414017 2439.0 104.303848 3632.0 107.857567 2848.0 109.029762 2917.0 122.296799 2581.0 132.542633 2842.0 141.571991 2511.0 167.061264 3453.0 176.83432 3077.0 193.040604 10293.0 219.056549 14411.0 232.063492 34696.0 235.087601 4806.0 243.055817 16460.0 245.047714 2673.0 245.071503 23690.0 247.051224 15103.0 248.059448 6123.0 259.0513 5578.0 259.086273 4048.0 260.058685 261439.0 261.066315 32269.0 271.053986 5990.0 271.087524 14555.0 272.059204 49070.0 272.092346 6763.0 273.066833 62783.0 274.074982 25227.0 275.082214 10301.0 276.054443 42936.0 285.066925 14428.0 287.048645 5097.0 287.083496 14898.0 288.053833 507016.0 292.048859 117819.0 299.047302 3791.0 299.082092 20710.0 300.053375 26472.0 300.088379 5445.0 301.0625 21738.0 302.069458 61554.0 302.461365 2909.0 303.046204 3083.0 303.077026 116402.0 313.061615 143282.0 315.040436 3091.0 315.078552 13847.0 316.048492 173343.0 317.091675 32645.0 327.07666 14477.0 331.072388 437499.0 345.08783 51364.0 346.095734 108242.0 355.441681 2977.0 361.119354 1016652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120895 PEPMASS=385.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccccc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C21H18N2O4/c1-25-18-9-14(10-19(26-2)20(18)27-3)17-11-15(13-7-5-4-6-8-13)16(12-22)21(24)23-17/h4-11H,1-3H3,(H,23,24) INCHIAUX=UCDHUMYDVNHERP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120895 SCANS=18460 59.36417 2356.0 62.48254 2533.0 84.241562 2473.0 98.561501 2790.0 104.297562 3228.0 111.566513 2496.0 183.545578 2857.0 363.652161 3163.0 370.093262 3547.0 385.115082 2185474.0 403.126129 12939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120896 PEPMASS=723.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-oxo-4-phenyl-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(-c3ccccc3)c(C#N)c(O)n2)cc(OC)c1OC INCHI=InChI=1S/C21H18N2O4/c1-25-18-9-14(10-19(26-2)20(18)27-3)17-11-15(13-7-5-4-6-8-13)16(12-22)21(24)23-17/h4-11H,1-3H3,(H,23,24) INCHIAUX=UCDHUMYDVNHERP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120896 SCANS=18461 59.471409 2833.0 60.043079 2875.0 60.547791 3181.0 73.965912 4435.0 92.3927 3359.0 104.302322 5544.0 118.672974 4273.0 131.728607 3272.0 185.426147 3467.0 208.882385 11933.0 236.239319 3066.0 245.072647 4860.0 260.058807 40399.0 272.061066 11795.0 273.067505 13375.0 274.075775 3359.0 276.054535 12976.0 288.053864 93328.0 292.048492 20308.0 300.054993 4902.0 301.059204 6786.0 302.068878 6612.0 303.077515 34062.0 313.061951 32724.0 316.049103 32152.0 317.09256 5183.0 331.072205 188800.0 345.087067 17736.0 346.093933 13689.0 361.119507 396164.0 362.078522 3270.0 612.668457 4524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120897 PEPMASS=365.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-[2-(2-methylindol-3-yl)ethyl]-3-phenylisoindolin-1-one CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1(O)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-17-19(20-11-6-8-14-23(20)26-17)15-16-27-24(28)21-12-5-7-13-22(21)25(27,29)18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3 INCHIAUX=KEJJFOGPFXCTBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120897 SCANS=18462 50.84441 3018.0 60.547131 3190.0 68.315689 2983.0 80.049438 3525.0 81.092216 3255.0 84.466713 3241.0 91.054367 95546.0 115.054283 35852.0 116.062157 3990.0 117.057297 52516.0 117.069809 94282.0 118.06517 13227.0 118.671333 5383.0 129.069672 47640.0 130.028732 46205.0 130.065186 82828.0 131.073486 11531.0 131.085342 77091.0 141.069687 63568.0 142.065155 7790.0 143.072922 1272848.0 144.080429 23008.0 154.661407 4008.0 156.080811 102833.0 157.088226 42810.0 158.09639 9710627.0 208.075363 203469.0 208.96962 14443.0 222.090027 22944.0 234.091766 5124.0 304.118469 3244.0 365.164215 216977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120898 PEPMASS=405.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-[2-(2-methylindol-3-yl)ethyl]-3-phenylisoindolin-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1(O)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-17-19(20-11-6-8-14-23(20)26-17)15-16-27-24(28)21-12-5-7-13-22(21)25(27,29)18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3 INCHIAUX=KEJJFOGPFXCTBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120898 SCANS=18463 66.755043 2910.0 68.066017 3287.0 72.051567 2631.0 84.508583 2601.0 90.781677 3191.0 134.805237 2927.0 138.919495 2981.0 143.07312 21002.0 144.0811 15476.0 158.09639 213447.0 230.061249 3633.0 233.058762 4862.0 248.068939 22866.0 361.168335 5286.0 387.14212 5459.0 403.054016 3292.0 405.156921 3761594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120899 PEPMASS=427.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-[2-(2-methylindol-3-yl)ethyl]-3-phenylisoindolin-1-one CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1(O)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-17-19(20-11-6-8-14-23(20)26-17)15-16-27-24(28)21-12-5-7-13-22(21)25(27,29)18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3 INCHIAUX=KEJJFOGPFXCTBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120899 SCANS=18464 60.414631 2441.0 68.995537 12018.0 82.425903 2502.0 91.222427 2306.0 92.40731 2789.0 92.995522 18648.0 95.249413 2322.0 118.992798 4439.0 119.641586 2465.0 130.993057 3394.0 136.255646 2755.0 142.992981 22977.0 146.02475 19653.0 160.041397 5604.0 162.999878 9595.0 180.989456 11588.0 192.989258 28697.0 205.053406 9067.0 206.060913 29986.0 224.072525 13985.0 242.986343 3633.0 254.986755 10282.0 270.982117 4129.0 292.983734 12498.0 307.640106 2773.0 320.977783 3333.0 340.982056 3540.0 342.980103 126414.0 362.985992 5091.0 366.980438 4815.0 381.160828 75726.0 381.210632 4597.0 426.982513 25678.0 427.132385 2849.0 564.333984 2429.0 673.319885 2605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120900 PEPMASS=381.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-2-[2-(2-methylindol-3-yl)ethyl]-3-phenylisoindolin-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1(O)c1ccccc1 INCHI=InChI=1S/C25H22N2O2/c1-17-19(20-11-6-8-14-23(20)26-17)15-16-27-24(28)21-12-5-7-13-22(21)25(27,29)18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3 INCHIAUX=KEJJFOGPFXCTBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120900 SCANS=18465 51.09409 2447.0 66.762009 2707.0 68.995338 3774.0 82.426697 2183.0 86.521751 2322.0 92.99614 4029.0 96.625641 2511.0 102.034927 15934.0 104.318939 4168.0 107.757317 2516.0 108.699387 2256.0 108.990547 2624.0 116.995758 2631.0 118.992867 20715.0 120.045738 5011.0 121.02948 4246.0 130.066696 4139.0 130.993347 2711.0 146.024796 229418.0 158.920425 2423.0 168.989624 10338.0 180.058182 13761.0 180.989578 21172.0 181.066345 10929.0 187.281677 3206.0 205.053482 130011.0 206.061127 134252.0 208.05278 3081.0 208.953979 11885.0 216.988785 10336.0 224.071594 129903.0 225.288284 2902.0 228.989807 10408.0 230.986252 3843.0 244.982071 2858.0 266.98703 23579.0 285.102631 3133.0 294.981689 11380.0 313.896912 2800.0 340.984497 12739.0 353.16452 9051.0 360.975861 15837.0 380.97702 99606.0 381.160767 238910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120901 PEPMASS=340.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylindole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12 INCHI=InChI=1S/C20H21NO4/c1-14-19(20(23)25-11-10-24-2)17-12-16(22)8-9-18(17)21(14)13-15-6-4-3-5-7-15/h3-9,12,22H,10-11,13H2,1-2H3 INCHIAUX=XECRLOWVBJVAFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120901 SCANS=18466 59.04966 12489.0 65.038918 65244.0 73.957718 3292.0 90.829048 3200.0 91.054321 4375471.0 91.280518 3615.0 92.057632 3967.0 146.845047 2771.0 173.046768 6657.0 186.05484 21100.0 217.072922 18257.0 236.106445 126366.0 264.101471 2269530.0 308.126678 6303.0 340.147766 3858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120902 PEPMASS=362.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylindole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12 INCHI=InChI=1S/C20H21NO4/c1-14-19(20(23)25-11-10-24-2)17-12-16(22)8-9-18(17)21(14)13-15-6-4-3-5-7-15/h3-9,12,22H,10-11,13H2,1-2H3 INCHIAUX=XECRLOWVBJVAFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120902 SCANS=18467 51.423531 1991.0 57.0951 2090.0 59.34148 2224.0 60.399731 2323.0 82.405663 2347.0 104.298073 2277.0 118.398514 2839.0 136.221344 2558.0 157.993286 2572.0 169.239487 2502.0 174.949295 2482.0 175.2379 2659.0 200.214737 2859.0 207.361877 2569.0 294.210785 2540.0 362.13562 427294.0 380.147614 2987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120903 PEPMASS=343.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-cyanoindolyl)-N-(2-indol-3-ylethyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cn(CC(O)=NCCc2c[nH]c3ccccc23)c2ccccc12 INCHI=InChI=1S/C21H18N4O/c22-11-16-13-25(20-8-4-2-6-18(16)20)14-21(26)23-10-9-15-12-24-19-7-3-1-5-17(15)19/h1-8,12-13,24H,9-10,14H2,(H,23,26) INCHIAUX=PZRZOAZHORPBAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120903 SCANS=18468 51.023819 4308.0 52.028118 3772.0 57.070259 16561.0 61.732189 3285.0 66.821999 3888.0 71.085777 7621.0 85.052338 5413.0 91.054207 59089.0 95.085327 7767.0 97.069901 4253.0 103.054047 232117.0 104.04924 5522.0 109.100838 6251.0 115.054138 175446.0 115.062752 8105.0 116.048943 13244.0 116.061752 5559.0 117.057709 46611.0 117.069717 1123217.0 118.065117 57605.0 127.054077 20837.0 128.049286 54442.0 128.061905 30805.0 129.069992 4640.0 130.065323 20327.0 131.048965 5067.0 132.080627 18721.0 134.060074 8303.0 142.065216 17922.0 143.072876 611639.0 143.633575 16009.0 144.080582 18131786.0 144.530396 17183.0 145.064484 107443.0 146.059891 35370.0 155.059998 571472.0 156.080475 23039.0 157.076233 4895.0 160.075424 6635.0 183.175247 7048.0 185.08371 19296.0 226.096008 29123.0 230.979156 3939.0 240.231567 134706.0 298.133545 23478.0 314.127655 41686.0 326.127472 83443.0 343.154449 654429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120904 PEPMASS=387.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-cyanoindolyl)-N-(2-indol-3-ylethyl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cn(CC(O)=NCCc2c[nH]c3ccccc23)c2ccccc12 INCHI=InChI=1S/C21H18N4O/c22-11-16-13-25(20-8-4-2-6-18(16)20)14-21(26)23-10-9-15-12-24-19-7-3-1-5-17(15)19/h1-8,12-13,24H,9-10,14H2,(H,23,26) INCHIAUX=PZRZOAZHORPBAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120904 SCANS=18469 51.904202 3020.0 54.91227 2582.0 73.988297 2439.0 78.798111 2262.0 82.089447 2449.0 92.419327 2652.0 97.062683 2495.0 102.055481 2879.0 104.334923 2909.0 108.008034 2599.0 141.045517 39292.0 153.045593 42795.0 154.053345 5422.0 155.061371 31776.0 159.09288 8647.0 181.040192 3825.0 185.070847 21480.0 197.035919 2551.0 198.066849 5470.0 201.615005 2429.0 216.990265 2671.0 254.986221 3801.0 282.981567 4319.0 323.406586 2462.0 334.443451 2459.0 341.140381 482704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120905 PEPMASS=341.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-cyanoindolyl)-N-(2-indol-3-ylethyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cn(CC(O)=NCCc2c[nH]c3ccccc23)c2ccccc12 INCHI=InChI=1S/C21H18N4O/c22-11-16-13-25(20-8-4-2-6-18(16)20)14-21(26)23-10-9-15-12-24-19-7-3-1-5-17(15)19/h1-8,12-13,24H,9-10,14H2,(H,23,26) INCHIAUX=PZRZOAZHORPBAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120905 SCANS=18470 92.995117 3662.0 136.282944 3869.0 141.045334 316915.0 144.044754 21768.0 146.060867 10533.0 153.045273 324380.0 154.053207 55094.0 155.060944 278049.0 157.942032 2728.0 159.092056 70522.0 167.060822 13618.0 169.040161 9211.0 171.056656 4556.0 180.989716 4667.0 181.040359 108166.0 181.058609 4286.0 185.071457 382319.0 197.034836 41475.0 198.066788 193068.0 199.051651 15778.0 204.988495 3045.0 230.988388 3817.0 254.98584 18945.0 277.669891 3149.0 278.484039 2902.0 320.977112 15716.0 341.14032 1660649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120906 PEPMASS=365.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-cyanoindolyl)-N-(2-indol-3-ylethyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cn(CC(O)=NCCc2c[nH]c3ccccc23)c2ccccc12 INCHI=InChI=1S/C21H18N4O/c22-11-16-13-25(20-8-4-2-6-18(16)20)14-21(26)23-10-9-15-12-24-19-7-3-1-5-17(15)19/h1-8,12-13,24H,9-10,14H2,(H,23,26) INCHIAUX=PZRZOAZHORPBAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120906 SCANS=18471 53.038891 5263.0 55.16925 2900.0 65.703506 2712.0 68.025871 2456.0 75.0233 4218.0 79.018051 14022.0 79.054443 2924.0 83.049118 12084.0 92.393959 3479.0 103.017731 49919.0 107.012207 3647.0 108.020508 2444.0 109.101379 2469.0 111.043648 10896.0 120.020203 10706.0 125.059433 4477.0 128.245483 2829.0 135.043991 94322.0 135.054321 3728.0 143.072754 4940.0 144.057175 4154.0 144.080887 11201.0 153.054398 19512.0 154.064804 6056.0 155.07251 23922.0 159.080704 9889.0 160.075668 23851.0 162.090805 3833.0 163.038574 899343.0 171.067398 15993.0 174.09108 19071.0 186.091125 318219.0 187.086685 20866.0 201.101242 6017.0 202.109695 124409.0 204.102905 3024.0 269.277893 2974.0 295.876648 2605.0 347.136688 12414.0 348.120605 25831.0 365.138458 922027.0 365.273193 37724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120907 PEPMASS=308.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carbonitrile CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,20H,18H2 INCHIAUX=UEOKKNWUTCMBLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120907 SCANS=18472 57.079041 2107.0 60.050671 2257.0 62.983311 2092.0 65.014168 18884.0 65.998299 2388.0 90.034431 9362.0 102.035156 2697.0 108.021721 10216.0 114.034889 70629.0 116.05024 11716.0 117.046333 3139.0 122.024986 5476.0 141.045883 69179.0 142.029892 25777.0 157.040604 3748.0 158.024673 130474.0 160.040359 25796.0 180.057053 3280.0 185.03566 189086.0 196.039398 2569.0 208.052689 13465.0 211.040649 2489.0 218.063721 3296.0 220.040588 3710.0 229.025467 5110.0 234.05574 3997.0 238.050751 18353.0 242.045822 53217.0 253.094559 2523.0 308.067474 501450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120908 PEPMASS=310.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carbonitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,20H,18H2 INCHIAUX=UEOKKNWUTCMBLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120908 SCANS=18473 65.038918 23698.0 65.664093 2530.0 67.029266 24718.0 68.997459 5661.0 75.967506 2904.0 77.422142 3220.0 84.598709 2559.0 93.033173 4208.0 104.049217 4835.0 111.043861 220083.0 116.048882 8757.0 129.069962 3618.0 130.06514 4939.0 132.044174 5025.0 134.446487 2745.0 136.039307 4301.0 141.070755 8356.0 142.078339 3554.0 144.044067 15444.0 145.064835 4936.0 152.062271 13018.0 157.052231 5041.0 159.055801 3924.0 162.054825 4364.0 165.069183 11517.0 169.063812 29216.0 170.072968 5772.0 180.056885 4170.0 181.064743 29429.0 184.051025 3782.0 185.059631 227067.0 187.049835 1248864.0 188.053116 18770.0 194.071793 25605.0 196.05188 3679.0 197.059311 281155.0 198.067429 46863.0 199.062149 4499.0 204.437027 2996.0 206.059128 4501.0 211.927826 4241.0 212.046448 6141.0 213.054276 113708.0 214.063446 3298.0 215.070114 3278.0 219.067032 14886.0 220.075241 5222.0 223.062988 5075.0 225.065964 3860.0 227.05719 191663.0 228.041656 19150.0 230.056808 92331.0 233.069168 4965.0 244.059845 517188.0 246.054291 5359.0 263.080292 42307.0 264.08905 3646.0 269.063965 3799.0 293.078247 3894.0 296.077515 11573.0 310.081238 1447663.0 319.280945 3370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120909 PEPMASS=617.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carbonitrile CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,20H,18H2 INCHIAUX=UEOKKNWUTCMBLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120909 SCANS=18474 55.906929 2853.0 65.014076 82722.0 65.039421 3103.0 90.034523 14494.0 91.35112 2965.0 102.034943 11719.0 108.02137 16251.0 114.034599 101794.0 116.050369 16582.0 117.045174 3968.0 122.024529 22847.0 130.029816 5762.0 133.028763 4789.0 136.229721 3159.0 141.045425 113911.0 142.029236 35311.0 158.024323 250147.0 160.040039 63626.0 167.051498 4414.0 185.035172 524439.0 195.0448 6445.0 196.040192 13894.0 208.051651 28326.0 210.037231 5043.0 211.039719 21041.0 214.05127 36046.0 220.040436 19717.0 225.040344 3209.0 229.025116 13890.0 234.05722 5749.0 238.050491 42346.0 241.037109 3307.0 242.045578 423840.0 254.044998 17167.0 263.046143 5725.0 281.056519 17987.0 308.067322 1039422.0 430.389313 3337.0 620.594666 3501.0 640.97345 3270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120910 PEPMASS=332.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-(3-nitrophenyl)-4H-chromene-3-carbonitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C16H11N3O4/c17-8-13-15(9-2-1-3-10(6-9)19(21)22)12-5-4-11(20)7-14(12)23-16(13)18/h1-7,15,20H,18H2 INCHIAUX=UEOKKNWUTCMBLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120910 SCANS=18475 67.38681 2160.0 85.146919 2017.0 107.349457 2469.0 153.574707 2749.0 189.047882 11784.0 215.517426 2233.0 217.042542 9590.0 219.078125 2158.0 230.411041 2487.0 232.361588 2209.0 273.701324 2441.0 332.063324 53204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120911 PEPMASS=433.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O7M2R CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15+,16+,17+,19+,20+,21-,22+/m1/s1 INCHIAUX=OHCQJHSOBUTRHG-ZYIXGEAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120911 SCANS=18476 52.521358 2370.0 55.707401 2693.0 66.736267 2325.0 67.054527 4704.0 81.070084 10978.0 85.028503 14029.0 87.565102 2722.0 92.372253 4010.0 95.049477 5845.0 104.276573 3084.0 107.086273 2928.0 123.116791 32681.0 133.101196 3687.0 136.197662 2693.0 137.151382 2896.0 150.931854 2628.0 159.116577 4419.0 190.059448 2885.0 191.143356 2866.0 415.20993 11883.0 433.21933 2861540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120912 PEPMASS=393.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O7M2R CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15+,16+,17+,19+,20+,21-,22+/m1/s1 INCHIAUX=OHCQJHSOBUTRHG-ZYIXGEAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120912 SCANS=18477 51.954762 2697.0 55.05479 15226.0 57.07045 14957.0 62.506451 2825.0 65.039032 16191.0 67.054672 179398.0 69.033997 5582.0 69.07032 23049.0 71.049667 19220.0 79.054581 18441.0 81.070107 49620.0 83.049339 18492.0 84.097893 2221.0 85.065132 14519.0 86.096642 3733.0 88.112663 3462.0 91.054611 12691.0 92.259666 2575.0 92.373581 2968.0 93.069649 19423.0 95.049294 136001.0 95.056213 4730.0 95.085663 73944.0 97.065086 31771.0 99.080566 11227.0 104.279961 3129.0 105.069702 26963.0 107.049477 3599.0 107.085533 34427.0 109.06498 5390.0 109.101334 16221.0 113.059662 39746.0 113.096123 66599.0 113.104187 4799.0 118.645142 2953.0 119.085541 76619.0 121.065063 13639.0 121.101051 31934.0 123.080513 14748.0 123.116623 35670.0 125.060066 3691.0 131.08606 13263.0 132.309799 2748.0 133.064697 2507.0 133.101273 79215.0 135.080948 22236.0 135.116776 12664.0 136.197266 3041.0 137.060028 6053.0 137.096497 6065.0 139.076096 2740.0 141.054581 70235.0 143.085693 4453.0 145.101395 14985.0 147.080444 5748.0 147.116791 22462.0 149.060074 3615.0 149.096146 5658.0 149.132202 3343.0 151.075928 20371.0 151.111816 3485.0 155.085556 3113.0 156.093552 3851.0 157.101669 11138.0 158.109497 11849.0 159.080704 4797.0 159.11676 16380.0 161.095917 19509.0 161.13298 4347.0 163.075562 3122.0 163.111801 14192.0 165.127472 5535.0 171.116531 10097.0 173.09613 10357.0 173.132385 38332.0 175.111786 25837.0 175.148026 39520.0 177.09166 4117.0 177.127762 18771.0 181.12117 2954.0 183.116684 4535.0 185.095612 3071.0 185.132355 11315.0 187.111023 2928.0 189.126907 4073.0 191.142944 83140.0 193.122543 14921.0 195.138641 3584.0 199.111862 3566.0 201.127579 51158.0 203.143204 40318.0 209.154221 5571.0 209.442322 4241.0 209.46138 3712.0 219.138245 45028.0 221.152832 6075.0 231.174835 3214.0 235.130356 3348.0 237.148376 4580.0 247.133301 5602.0 251.164536 10439.0 259.169647 17709.0 269.190002 3763.0 281.172424 2864.0 287.199921 9401.0 297.167847 53050.0 315.195068 32015.0 333.205566 15557.0 365.134369 2926.0 375.216278 24968.0 393.226379 44928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120913 PEPMASS=409.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1O7M2R CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C INCHI=InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15+,16+,17+,19+,20+,21-,22+/m1/s1 INCHIAUX=OHCQJHSOBUTRHG-ZYIXGEAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120913 SCANS=18478 59.013359 249988.0 63.330582 2145.0 82.764839 2285.0 83.892838 2312.0 91.599716 2561.0 97.065933 2517.0 106.941704 2429.0 111.125671 2182.0 139.076233 2653.0 189.421951 2575.0 266.988861 2585.0 271.170166 2553.0 331.192322 4947.0 349.200562 10831.0 367.211548 14766.0 409.222717 13095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120914 PEPMASS=369.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-{2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}a cetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)cc1 INCHI=InChI=1S/C21H20O6/c1-13(2)26-20(22)12-25-16-8-9-17-18(11-16)27-19(21(17)23)10-14-4-6-15(24-3)7-5-14/h4-11,13H,12H2,1-3H3/b19-10- INCHIAUX=JZVNUPHKNLASQE-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120914 SCANS=18479 53.422569 3155.0 61.916771 2672.0 66.739151 2963.0 72.254929 2701.0 79.740143 2566.0 85.22509 3012.0 91.054131 4789.0 107.01297 3684.0 107.049179 44789.0 108.0205 35386.0 118.041183 45698.0 121.948959 2987.0 132.056305 4170.0 132.534058 2848.0 133.027893 3762.0 133.064987 23640.0 134.036316 3534.0 135.043854 5769.0 137.023102 33247.0 141.069336 5936.0 147.042435 2800.0 148.051727 21132.0 153.069473 6173.0 154.02594 3162.0 161.922943 2721.0 162.030777 12255.0 163.038559 14877.0 165.054489 5447.0 165.069595 4693.0 166.025146 5282.0 169.064423 22848.0 181.065018 11609.0 182.071762 11405.0 183.079697 5990.0 184.088181 13675.0 195.029083 35759.0 195.081055 5471.0 197.059113 32813.0 197.096268 50006.0 199.075012 3730.0 208.051819 5290.0 209.059601 16078.0 211.075287 14300.0 212.030624 22876.0 212.082306 41538.0 213.090805 81026.0 213.11438 3680.0 215.792496 3032.0 221.043625 14437.0 224.081909 3598.0 225.054199 42500.0 225.07692 3168.0 225.090454 6240.0 226.063705 3934.0 236.046021 11575.0 236.346161 3376.0 237.054199 46735.0 238.061813 3407.0 239.069626 33259.0 240.077682 246345.0 253.049133 273711.0 254.057114 30200.0 255.066803 4447.0 267.064484 29760.0 267.298309 3108.0 268.07254 1100113.0 269.080261 293645.0 271.095856 80923.0 281.080627 20285.0 283.059723 4571.0 284.068329 12341.0 295.059784 49599.0 311.054169 27096.0 312.061798 35694.0 327.08551 761103.0 369.132507 1276281.0 388.084656 3448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120915 PEPMASS=391.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-{2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}a cetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)cc1 INCHI=InChI=1S/C21H20O6/c1-13(2)26-20(22)12-25-16-8-9-17-18(11-16)27-19(21(17)23)10-14-4-6-15(24-3)7-5-14/h4-11,13H,12H2,1-3H3/b19-10- INCHIAUX=JZVNUPHKNLASQE-GRSHGNNSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120915 SCANS=18480 50.07597 2461.0 104.287071 2746.0 109.649353 3039.0 136.370331 2616.0 149.02327 15424.0 153.521088 2331.0 157.975357 2851.0 175.034729 2477.0 206.755295 2731.0 337.929993 2451.0 349.068512 14706.0 357.282135 2471.0 391.114349 288493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120916 PEPMASS=387.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[(4-methylphenyl)sulfonyl]amino}propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C20H22N2O4S/c1-3-26-20(23)19(12-15-13-21-18-7-5-4-6-17(15)18)22-27(24,25)16-10-8-14(2)9-11-16/h4-11,13,19,21-22H,3,12H2,1-2H3 INCHIAUX=YCNXJLYOYVQVPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120916 SCANS=18481 51.744289 3097.0 52.192558 2804.0 55.01825 5654.0 65.039078 32834.0 66.744049 3222.0 67.054466 21095.0 68.549713 2851.0 91.054329 96684.0 103.054092 6049.0 109.064774 24649.0 115.054314 33087.0 116.061737 5515.0 117.057541 15354.0 117.069557 34050.0 118.065041 243662.0 119.06015 27047.0 130.065109 886970.0 131.073105 50286.0 132.08078 33175.0 140.049728 6912.0 142.065109 75317.0 143.072891 666657.0 144.044708 25787.0 144.080719 346970.0 146.059937 318207.0 155.016006 25960.0 156.068161 81488.0 156.080902 5866.0 157.075928 625767.0 157.088089 24244.0 158.083817 2027065.0 159.091507 37744.0 160.075714 15241.0 170.059952 178739.0 172.112061 36915.0 174.091202 394488.0 174.285797 3278.0 188.070374 33821.0 216.101776 1355738.0 231.112366 19656.0 232.120255 16921.0 267.591309 3551.0 306.463257 3095.0 313.099762 556481.0 331.131958 4020.0 387.137329 84631.0 390.206085 3202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120917 PEPMASS=409.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[(4-methylphenyl)sulfonyl]amino}propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C20H22N2O4S/c1-3-26-20(23)19(12-15-13-21-18-7-5-4-6-17(15)18)22-27(24,25)16-10-8-14(2)9-11-16/h4-11,13,19,21-22H,3,12H2,1-2H3 INCHIAUX=YCNXJLYOYVQVPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120917 SCANS=18482 72.993378 2600.0 104.288597 3271.0 110.088158 2429.0 148.22261 2507.0 153.296371 2438.0 157.317932 2778.0 209.050461 10550.0 278.045288 5603.0 288.775177 2512.0 303.215179 4281.0 381.087524 3055.0 409.118805 1864018.0 427.132446 3206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120918 PEPMASS=385.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[(4-methylphenyl)sulfonyl]amino}propanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C20H22N2O4S/c1-3-26-20(23)19(12-15-13-21-18-7-5-4-6-17(15)18)22-27(24,25)16-10-8-14(2)9-11-16/h4-11,13,19,21-22H,3,12H2,1-2H3 INCHIAUX=YCNXJLYOYVQVPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120918 SCANS=18483 63.961971 500470.0 79.980766 4666.0 89.878502 3165.0 91.054642 18673.0 92.4002 3551.0 98.950104 3107.0 103.142014 3018.0 106.065872 45431.0 107.050011 77391.0 108.021423 5110.0 112.985359 156319.0 118.588417 3381.0 118.681709 3276.0 122.036812 3705.0 135.044189 6069.0 154.882446 5641.0 155.016922 4079917.0 168.336456 2918.0 170.02774 294761.0 180.972488 28013.0 187.860214 2833.0 209.367416 3522.0 248.959549 21516.0 255.056702 35905.0 278.984802 19259.0 311.085907 99109.0 316.984009 4235.0 317.314026 3256.0 344.979126 5262.0 364.979248 3768.0 384.984924 21063.0 385.12265 457124.0 498.490448 3632.0 680.350708 3228.0 719.966614 3644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120919 PEPMASS=431.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-indol-3-yl-2-{[(4-methylphenyl)sulfonyl]amino}propanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C20H22N2O4S/c1-3-26-20(23)19(12-15-13-21-18-7-5-4-6-17(15)18)22-27(24,25)16-10-8-14(2)9-11-16/h4-11,13,19,21-22H,3,12H2,1-2H3 INCHIAUX=YCNXJLYOYVQVPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120919 SCANS=18484 60.552349 2698.0 63.962029 5894.0 92.40242 2654.0 109.295822 2387.0 118.686943 2545.0 120.331017 2629.0 155.017273 67401.0 170.027985 3660.0 208.054642 5204.0 208.077789 6394.0 250.55806 2411.0 266.988159 2865.0 278.987701 4046.0 385.12207 21887.0 430.97937 5254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120920 PEPMASS=364.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(Cl)c1 INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-10(9(16)5-8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LWWCBDJAUWTGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120920 SCANS=18485 53.58419 3122.0 57.045151 12767.0 58.99535 12693.0 61.269749 2641.0 63.40963 3670.0 80.227921 2885.0 84.985626 32131.0 86.006111 4580.0 91.054329 16166.0 92.381599 3104.0 104.28997 3623.0 106.040047 7226.0 107.023956 7124.0 108.055763 24619.0 110.035431 5875.0 111.042801 4826.0 118.065224 16965.0 118.658386 3434.0 119.073029 38488.0 124.050056 25635.0 125.01651 7221.0 126.011559 3561.0 133.05101 17881.0 134.035233 5422.0 136.214111 4404.0 137.045685 119223.0 139.031967 3134.0 139.991364 54006.0 140.027893 6139.0 141.033707 18828.0 147.067871 72717.0 149.0327 5843.0 149.045807 122689.0 150.053543 190465.0 150.995956 46153.0 151.06131 385375.0 152.026779 30648.0 153.022751 7674.0 154.006363 13281.0 154.04158 163687.0 157.972717 3484.0 161.045624 25130.0 162.053482 104151.0 163.061096 148444.0 165.033768 36330.0 168.022339 91759.0 170.038162 13356.0 177.022476 17398.0 179.056168 6077.0 180.021072 39120.0 181.017654 1199340.0 182.025055 12453.0 183.032791 12971.0 186.032974 17738.0 194.025665 3839.0 195.033371 2910310.0 213.043518 29553.0 222.044037 14516.0 223.028152 3405545.0 236.059448 29096.0 346.0513 5435.0 353.88443 3024.0 364.062286 65708.0 388.473328 4057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120921 PEPMASS=362.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(Cl)c1 INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-10(9(16)5-8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LWWCBDJAUWTGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120921 SCANS=18486 57.975281 42162.0 65.014191 9090.0 65.997803 16603.0 66.753777 2794.0 71.530617 2604.0 73.967422 4138.0 79.029953 72732.0 92.02523 5726.0 92.395203 3718.0 95.448448 2843.0 106.04113 42572.0 114.034332 13786.0 120.681419 3069.0 122.035431 13704.0 122.989517 6602.0 134.023392 54513.0 135.030716 5846.0 137.004898 2980.0 137.046768 3653.0 138.013077 89938.0 140.027252 2948.0 147.031235 43423.0 149.046753 549709.0 151.992584 4811.0 152.028 10986.0 160.039017 6613.0 162.054352 6068.0 164.05748 5033.0 165.041809 24476.0 165.994431 5029.0 176.017731 3328.0 178.006943 26041.0 178.976974 4198.0 179.002884 257937.0 180.011063 1175369.0 181.018829 608029.0 183.999115 13570.0 193.018753 317403.0 195.034256 90007.0 203.000717 52466.0 211.99408 80653.0 212.014679 3865.0 221.013672 115512.0 221.036819 4580.0 237.065277 3487.0 242.011734 69450.0 242.038315 3344.0 252.090866 12200.0 288.066193 100795.0 288.100586 5171.0 318.043182 121281.0 319.044952 4129.0 326.071411 22941.0 362.046997 284577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120922 PEPMASS=386.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(Cl)c1 INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-10(9(16)5-8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LWWCBDJAUWTGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120922 SCANS=18487 82.407219 4312.0 92.386147 2902.0 143.380753 2703.0 166.818726 3242.0 173.0439 4019.0 175.427216 2748.0 195.033859 4291.0 204.007172 71686.0 228.822891 3066.0 245.009735 13229.0 280.447937 3721.0 284.849457 2908.0 321.783447 3039.0 350.075256 2547.0 385.531586 4046.0 386.044312 3498064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120923 PEPMASS=725.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(Cl)c1 INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-10(9(16)5-8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LWWCBDJAUWTGKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120923 SCANS=18488 51.280548 3177.0 62.414219 2780.0 70.653458 3142.0 76.174553 2741.0 79.029907 4104.0 106.392731 3452.0 107.016983 3487.0 112.986122 2860.0 118.681862 3305.0 149.046783 37804.0 155.124664 3339.0 164.923584 3362.0 179.003647 16691.0 180.011368 70972.0 181.019196 42409.0 195.034729 3185.0 221.013992 6671.0 236.531967 3199.0 339.863403 3396.0 362.048798 77459.0 607.383179 3939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120924 PEPMASS=392.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[3-(4,4,5,5-tetramethyl(1,3-dioxolan-2-yl)) phenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC(c2cccc(N=C(O)c3ccc4c(c3)OCO4)c2)OC1(C)C INCHI=InChI=1S/C21H23NO5/c1-20(2)21(3,4)27-19(26-20)14-6-5-7-15(10-14)22-18(23)13-8-9-16-17(11-13)25-12-24-16/h5-11,19H,12H2,1-4H3,(H,22,23) INCHIAUX=DQYIJBUZGOSMTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120924 SCANS=18489 60.531898 2753.0 78.236771 2266.0 82.390503 2525.0 92.36837 2778.0 167.692291 2546.0 199.755768 3126.0 292.057312 20662.0 392.146606 1772304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120925 PEPMASS=370.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[3-(4,4,5,5-tetramethyl(1,3-dioxolan-2-yl)) phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC(c2cccc(N=C(O)c3ccc4c(c3)OCO4)c2)OC1(C)C INCHI=InChI=1S/C21H23NO5/c1-20(2)21(3,4)27-19(26-20)14-6-5-7-15(10-14)22-18(23)13-8-9-16-17(11-13)25-12-24-16/h5-11,19H,12H2,1-4H3,(H,22,23) INCHIAUX=DQYIJBUZGOSMTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120925 SCANS=18490 55.054749 12440.0 65.039017 5029.0 74.654457 2289.0 83.085831 34328.0 95.049232 13461.0 101.09613 18927.0 104.270088 3233.0 105.033386 2958.0 111.043716 8927.0 120.04438 12631.0 123.044144 14073.0 140.88765 2486.0 147.740189 2152.0 148.039444 18103.0 149.023468 325902.0 157.953644 2792.0 171.590378 2444.0 200.799698 2502.0 206.97287 2471.0 270.075928 212025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120926 PEPMASS=368.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[3-(4,4,5,5-tetramethyl(1,3-dioxolan-2-yl)) phenyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC(c2cccc(N=C(O)c3ccc4c(c3)OCO4)c2)OC1(C)C INCHI=InChI=1S/C21H23NO5/c1-20(2)21(3,4)27-19(26-20)14-6-5-7-15(10-14)22-18(23)13-8-9-16-17(11-13)25-12-24-16/h5-11,19H,12H2,1-4H3,(H,22,23) INCHIAUX=DQYIJBUZGOSMTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120926 SCANS=18491 65.002823 4291.0 67.492462 2335.0 81.246437 2523.0 91.018959 36127.0 92.666313 2293.0 93.034561 58539.0 104.290657 2782.0 109.029587 9117.0 121.029869 22771.0 122.025047 18241.0 136.223083 2314.0 145.28772 2621.0 146.024872 3447.0 153.729553 2303.0 188.070801 2825.0 238.051041 2755.0 240.066986 18279.0 268.062103 28252.0 271.049072 9785.0 280.096771 2899.0 282.113831 3890.0 285.065002 2507.0 310.108948 10677.0 338.13916 4631.0 340.156403 9358.0 367.983551 9757.0 368.15036 312393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120927 PEPMASS=404.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H-benzo[3,4-d]1,3-dioxolen-5-yl-N-[3-(4,4,5,5-tetramethyl(1,3-dioxolan-2-yl)) phenyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC(c2cccc(N=C(O)c3ccc4c(c3)OCO4)c2)OC1(C)C INCHI=InChI=1S/C21H23NO5/c1-20(2)21(3,4)27-19(26-20)14-6-5-7-15(10-14)22-18(23)13-8-9-16-17(11-13)25-12-24-16/h5-11,19H,12H2,1-4H3,(H,22,23) INCHIAUX=DQYIJBUZGOSMTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120927 SCANS=18492 57.134621 2268.0 64.651878 2413.0 65.339882 2276.0 66.749283 2070.0 77.763901 2115.0 82.129257 2721.0 92.386299 2531.0 92.392357 2563.0 93.202072 2208.0 97.39402 2201.0 117.782372 2439.0 130.329605 2283.0 191.011795 2920.0 229.95517 2509.0 262.017303 2488.0 267.01062 2576.0 315.891022 2334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120928 PEPMASS=420.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-oxoethyl)-1-[(2-fluorophenyl)methyl] -3-hydroxyindolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CC1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C24H18FNO5/c25-18-7-3-1-5-16(18)13-26-19-8-4-2-6-17(19)24(29,23(26)28)12-20(27)15-9-10-21-22(11-15)31-14-30-21/h1-11,29H,12-14H2 INCHIAUX=HKFUIKBAIPRSKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120928 SCANS=18493 63.02346 2784.0 65.038948 72479.0 67.018349 3692.0 68.997437 56622.0 69.033981 4116.0 71.013527 2864.0 82.384323 2693.0 83.657356 3214.0 95.012878 49088.0 103.542686 2606.0 106.706398 2793.0 109.028389 6951.0 109.044807 43517.0 125.023163 17115.0 137.023239 3930.0 139.038834 12204.0 149.023239 3324139.0 165.054108 6058.0 180.396393 2943.0 402.112579 18937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120929 PEPMASS=442.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-oxoethyl)-1-[(2-fluorophenyl)methyl] -3-hydroxyindolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CC1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C24H18FNO5/c25-18-7-3-1-5-16(18)13-26-19-8-4-2-6-17(19)24(29,23(26)28)12-20(27)15-9-10-21-22(11-15)31-14-30-21/h1-11,29H,12-14H2 INCHIAUX=HKFUIKBAIPRSKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120929 SCANS=18494 59.713539 2598.0 71.994583 2218.0 85.909607 2535.0 92.358749 3108.0 118.628372 2949.0 121.027687 3765.0 121.816727 2617.0 210.406448 3337.0 249.537109 2417.0 278.058289 683983.0 296.067749 4171.0 319.085724 22343.0 442.105347 408888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120930 PEPMASS=450.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C22H16ClN5O2S/c1-13-17(26-21(30-13)14-7-9-15(23)10-8-14)11-31-22-27-18-19(24-12-25-20(18)29)28(22)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,24,25,29) INCHIAUX=JQKVRXWBUQDULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120930 SCANS=18495 59.049278 4136.0 66.829971 3863.0 69.03389 726722.0 69.975029 15698.0 71.519997 3321.0 86.999977 5676.0 89.018112 3887.0 110.999817 5685.0 118.636932 3756.0 129.044983 7092.0 130.040436 3939.0 137.004486 4660.0 137.01564 15308.0 138.010483 4458918.0 138.994461 58473.0 139.991241 13593.0 147.930405 4109.0 156.02095 59631.0 167.002319 57886.0 172.97847 3635.0 173.016312 44428.0 179.036942 57084.0 180.057098 5109.0 201.01149 85602.0 206.036606 5088728.0 218.038086 43721.0 219.021957 4038.0 245.048859 1143578.0 247.062805 36378.0 266.092621 13331.0 450.077972 875899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120931 PEPMASS=448.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C22H16ClN5O2S/c1-13-17(26-21(30-13)14-7-9-15(23)10-8-14)11-31-22-27-18-19(24-12-25-20(18)29)28(22)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,24,25,29) INCHIAUX=JQKVRXWBUQDULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120931 SCANS=18496 57.97197 4619.0 57.975151 108620.0 65.014008 14234.0 80.712059 2566.0 92.0252 4701.0 92.37886 3086.0 92.385094 2671.0 123.70034 2635.0 131.310776 2481.0 139.977997 2484.0 141.045853 117111.0 142.04097 45443.0 145.71167 2697.0 146.960815 5066.0 148.99704 2842.0 157.976593 3455.0 173.017609 15530.0 176.536087 2921.0 183.027054 4778.0 183.043884 84346.0 184.051422 23170.0 200.030167 3615.0 209.046539 10323.0 209.217926 5976.0 211.062531 87049.0 214.008392 64679.0 241.018997 480695.0 242.026825 778838.0 243.034683 191062.0 306.559692 2588.0 387.792694 2812.0 405.055237 3417.0 448.064514 61057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120932 PEPMASS=472.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-phenylhydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C22H16ClN5O2S/c1-13-17(26-21(30-13)14-7-9-15(23)10-8-14)11-31-22-27-18-19(24-12-25-20(18)29)28(22)16-5-3-2-4-6-16/h2-10,12H,11H2,1H3,(H,24,25,29) INCHIAUX=JQKVRXWBUQDULV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120932 SCANS=18497 50.461269 2684.0 50.525169 2501.0 55.917061 2718.0 66.734016 2667.0 69.033859 43978.0 94.727013 2424.0 104.275139 2689.0 135.522064 2933.0 138.010391 247214.0 179.037323 3382.0 185.4758 2583.0 206.036606 147201.0 249.922852 2791.0 265.014771 46381.0 266.022369 22132.0 267.030945 67247.0 336.404755 3021.0 472.059845 1345454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120933 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,3'-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3ccc(OC)cc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-9-12(21-2)6-7-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=WOEUTFRCQAFFOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120933 SCANS=18498 53.039009 17735.0 55.01804 3195.0 67.486526 2314.0 68.025909 4618.0 69.033836 4841.0 79.018173 4077.0 79.05442 10409.0 83.049294 4281.0 92.025902 4241.0 95.049088 12683.0 99.98262 2591.0 106.04055 4566.0 107.049133 33840.0 107.085052 12917.0 108.02034 15711.0 108.0569 3240.0 109.064728 3032.0 110.03688 3322.0 112.054497 3201.0 118.670753 2989.0 121.064796 15432.0 123.043861 6159.0 125.059677 34522.0 135.04393 322329.0 135.054337 13706.0 135.0802 4701.0 137.059525 76139.0 148.051437 10874.0 151.025558 4852.0 151.038925 121062.0 153.069901 2980.0 163.038589 32868.0 168.042084 34002.0 168.056366 6571.0 169.063675 4317.0 172.088013 4460.0 181.048813 14345.0 183.079971 4536.0 185.060196 18436.0 196.052002 4698.0 197.059387 16373.0 199.075272 9618.0 200.082947 10847.0 210.066757 4560.0 211.075394 28354.0 212.083908 2957.0 213.055115 18305.0 225.0905 6163.0 227.070023 50024.0 228.077545 129468.0 238.062424 3134.0 239.070038 11363.0 241.049164 5116.0 243.100998 5065.0 255.064713 18942.0 256.072571 439955.0 267.064453 66763.0 270.085785 3748.0 283.059753 21834.0 284.067322 128160.0 299.090759 1371837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120934 PEPMASS=377.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3-trihydroquinazolin-4-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2O)cc1 INCHI=InChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)24-21(18-12-11-16(28-2)13-20(18)25)23-19-6-4-3-5-17(19)22(24)26/h3-13,21,23,25H,1-2H3 INCHIAUX=UPXMYVPGRWFYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120934 SCANS=18499 50.01545 10954.0 51.023361 31267.0 53.03904 21031.0 65.03894 4054.0 69.633118 3080.0 71.442917 3988.0 73.957573 4113.0 75.023308 4815.0 75.312477 3105.0 77.034973 3539.0 77.039223 13335.0 78.034111 69981.0 79.018044 3798.0 81.03373 6751.0 82.403923 3676.0 85.128304 3820.0 92.049301 26712.0 93.057701 5098.0 94.040993 3785.0 95.049187 18484.0 102.033836 7353.0 104.049362 16411.0 104.294373 3864.0 105.033371 59872.0 106.028358 4739.0 109.028084 6852.0 112.511467 3572.0 120.044319 123856.0 123.043556 7655.0 130.028702 1968555.0 130.039017 92483.0 132.044296 101602.0 133.052032 5098.0 134.059708 8045.0 135.044006 55040.0 137.023209 399324.0 139.053955 41462.0 148.039444 7560.0 149.32135 3562.0 150.054764 7866.0 151.039703 8541.0 154.065079 78332.0 155.072525 52128.0 156.056747 13578.0 158.06044 5934.0 161.047379 5130.0 166.064835 76765.0 167.049042 53349.0 167.072556 135894.0 169.052826 5779.0 170.060135 26562.0 176.033951 4754.0 180.080414 7497.0 181.075729 6601.0 182.059921 89622.0 183.067657 562828.0 184.051483 31372.0 184.069199 3000.0 187.063065 5636.0 193.052048 35523.0 194.059738 148030.0 195.046509 5935.0 195.068024 51883.0 196.074692 3169.0 197.060135 7160.0 198.091202 15550.0 208.076874 3900.0 209.070709 8747.0 210.055176 41155.0 210.090927 58811.0 211.062454 655968.0 212.046921 48233.0 212.068726 7145.0 221.046402 22276.0 222.055084 60034.0 225.078018 6365.0 226.087143 29915.0 227.070831 29015.0 238.049057 20304.0 239.057266 2863583.0 253.042007 4924.0 253.07457 3723.0 254.080719 6498227.0 258.112091 15434.0 272.092072 16731.0 273.10199 14999.0 287.117249 30876.0 301.096924 8192.0 315.111237 4704.0 329.08902 6597.0 343.107666 30130.0 344.117188 4158.0 359.137512 55726.0 377.148743 1131257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120935 PEPMASS=399.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3-trihydroquinazolin-4-o ne CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2O)cc1 INCHI=InChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)24-21(18-12-11-16(28-2)13-20(18)25)23-19-6-4-3-5-17(19)22(24)26/h3-13,21,23,25H,1-2H3 INCHIAUX=UPXMYVPGRWFYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120935 SCANS=18500 55.918812 2590.0 73.955353 4115.0 76.361938 2383.0 138.711823 2542.0 143.885101 2947.0 209.029617 6340.0 251.32309 3101.0 303.191162 3828.0 384.110901 3302.0 385.158447 2628.0 399.13092 2464273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120936 PEPMASS=375.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3-trihydroquinazolin-4-o ne CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2O)cc1 INCHI=InChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)24-21(18-12-11-16(28-2)13-20(18)25)23-19-6-4-3-5-17(19)22(24)26/h3-13,21,23,25H,1-2H3 INCHIAUX=UPXMYVPGRWFYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120936 SCANS=18501 55.14809 2896.0 62.018551 2511.0 73.963982 2502.0 84.296761 2925.0 85.099098 2777.0 102.957108 10551.0 105.021881 12138.0 106.029831 56130.0 107.037567 5788.0 108.021797 66746.0 118.6661 3541.0 119.013908 5636.0 123.045319 20968.0 133.017105 133757.0 134.024902 2259260.0 144.045303 3043.0 148.040436 63650.0 166.066544 15056.0 182.061295 13854.0 183.069931 4246.0 194.061295 17328.0 196.040573 3221.0 210.056412 51462.0 211.064133 23380.0 222.056595 3914.0 224.059052 3855.0 226.0513 24023.0 237.042877 11455.0 237.067429 34094.0 238.051239 148108.0 241.074356 20728.0 252.05336 4940.0 316.083649 5175.0 344.082031 19681.0 359.10495 6584.0 360.111908 126011.0 375.135376 1223705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120937 PEPMASS=421.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3-trihydroquinazolin-4-o ne CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2O)cc1 INCHI=InChI=1S/C22H20N2O4/c1-27-15-9-7-14(8-10-15)24-21(18-12-11-16(28-2)13-20(18)25)23-19-6-4-3-5-17(19)22(24)26/h3-13,21,23,25H,1-2H3 INCHIAUX=UPXMYVPGRWFYCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120937 SCANS=18502 52.021099 2006.0 66.752693 2576.0 104.30175 3256.0 120.96225 4905.0 133.017395 2594.0 134.024811 74266.0 148.957047 13133.0 216.943863 3534.0 230.912155 2495.0 238.051682 3839.0 284.931519 4657.0 375.135468 50948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120938 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120938 SCANS=18503 50.077011 2325.0 53.469269 2344.0 63.420681 2060.0 70.139099 2185.0 91.018898 61008.0 93.034607 27031.0 105.797768 2081.0 108.021896 2212.0 109.029671 19191.0 120.962196 5667.0 121.029617 92314.0 134.99733 3771.0 135.008881 103306.0 139.040085 33861.0 146.96106 2945.0 148.015472 3188.0 148.956924 8609.0 149.024902 31959.0 153.019424 50820.0 153.033035 2670.0 163.003494 36735.0 166.158188 2188.0 167.049759 3402.0 177.020859 3077.0 185.060867 5463.0 195.045425 3128.0 211.039612 19808.0 213.053497 2460.0 216.921936 11999.0 216.944321 2684.0 229.051071 27470.0 239.035995 10594.0 240.042786 4539.0 241.050842 5082.0 257.045532 4202.0 268.038177 4934.0 275.303345 2370.0 284.033783 2357.0 285.04071 344321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120939 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120939 SCANS=18504 55.018291 40629.0 58.47678 4088.0 63.023399 3572.0 65.038979 149036.0 65.042717 6467.0 67.054588 31556.0 68.997437 125124.0 69.001427 5444.0 69.033882 5146.0 70.439217 3245.0 71.013069 16628.0 77.994553 4338.0 78.122276 3668.0 81.033737 126519.0 83.049438 3399.0 91.054153 8527.0 93.033546 155493.0 95.013 24248.0 95.049217 109162.0 96.020897 13070.0 103.054443 9128.0 104.2649 4528.0 105.033524 33660.0 105.069794 18792.0 107.048889 5378.0 109.028427 80011.0 110.035797 27625.0 111.007927 4826.0 111.044006 85091.0 115.054291 46303.0 117.069817 20998.0 118.63665 4626.0 119.085381 5536.0 121.028374 1085100.0 122.036179 7561.0 123.044006 193471.0 127.039017 30386.0 128.061798 28757.0 129.069824 103166.0 131.049225 3933.0 133.028244 24152.0 133.064926 25338.0 135.044403 6984.0 135.080109 26796.0 136.186905 5453.0 137.023331 2904674.0 139.054062 60697.0 141.069702 67221.0 143.049637 27179.0 145.064301 35001.0 147.043976 66767.0 147.080338 32122.0 149.023254 922499.0 150.031067 83641.0 151.038742 19910.0 155.033524 33828.0 157.064728 422270.0 160.050964 27599.0 161.021973 4288.0 161.05928 60653.0 163.038788 127413.0 163.074646 4589.0 165.018356 14985.0 167.018417 7782.0 167.034195 174685.0 167.049194 35689.0 168.056137 14260.0 169.064301 30759.0 171.04335 70147.0 173.058594 5377.0 175.038574 24347.0 175.075165 120519.0 177.017685 25084.0 178.02594 21651.0 179.033875 68657.0 184.0513 25587.0 185.059586 1035375.0 186.936752 4820.0 187.037628 8264.0 188.049164 3956.0 189.018814 6740.0 189.054321 90192.0 191.033569 66377.0 193.047485 4354.0 195.042419 24399.0 195.055908 29344.0 197.059448 80827.0 199.038849 40643.0 201.054428 4855.0 202.061172 7898.0 203.035248 6138.0 203.070038 172176.0 205.050186 30615.0 207.064301 20451.0 212.046173 69339.0 213.054398 1926471.0 215.033264 16021.0 216.041031 51739.0 217.049362 53695.0 223.017136 6776.0 223.040314 99889.0 229.049271 31478.0 230.05661 35821.0 230.907883 5119.0 231.064774 413988.0 240.042557 7843.0 241.049103 939670.0 242.058228 6633.0 243.06398 7161.0 251.035339 29435.0 258.051849 200793.0 259.059784 76495.0 263.905182 23677.0 263.939606 9033.0 269.043945 377965.0 270.052124 22666.0 286.045654 6103.0 287.054596 11080657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120940 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120940 SCANS=18505 50.091011 2111.0 55.75502 2138.0 64.163857 2085.0 82.414421 2289.0 91.018784 87675.0 93.034416 30755.0 103.095833 2640.0 104.307182 2552.0 108.022011 2652.0 109.029472 20158.0 118.6791 3083.0 121.029404 99263.0 121.039207 3461.0 135.008743 109218.0 139.040176 32128.0 142.428741 2153.0 147.008057 2530.0 148.016998 2446.0 149.024292 41867.0 153.019302 71855.0 157.066147 3750.0 159.044601 2942.0 163.003906 43517.0 165.159546 2257.0 167.049454 3362.0 177.019257 2789.0 183.045624 4125.0 185.06073 10476.0 195.045074 4830.0 201.055191 2922.0 211.040329 20763.0 213.054825 4807.0 229.05043 21836.0 239.034637 9009.0 240.042633 4434.0 241.050095 3165.0 257.045959 8529.0 284.03302 3492.0 285.040344 356814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120941 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120941 SCANS=18506 55.018391 18839.0 65.039017 56271.0 67.054451 11170.0 68.997337 41862.0 71.013 4543.0 77.873466 2772.0 81.033882 46642.0 83.747864 3249.0 90.911377 3159.0 92.375298 3879.0 93.033501 47802.0 95.013077 5250.0 95.049248 37356.0 96.020264 3361.0 97.028603 3034.0 103.054123 3781.0 104.279083 3039.0 105.033493 6614.0 106.729088 3193.0 107.013046 3365.0 107.048622 5262.0 109.02816 26543.0 110.036148 4245.0 111.043808 30411.0 115.054047 20257.0 115.867081 3147.0 117.069717 4538.0 121.028343 335480.0 123.044167 52364.0 127.039078 10723.0 128.06192 5969.0 129.069794 32616.0 133.028076 4408.0 135.080383 4588.0 137.02327 948304.0 139.054047 17344.0 141.070236 24386.0 143.048782 5392.0 145.064697 12949.0 147.043884 24582.0 147.081116 5560.0 149.023239 303360.0 150.030609 24096.0 155.033752 13308.0 157.042297 3462.0 157.064774 134421.0 160.051529 4804.0 161.059326 23188.0 163.038788 41080.0 167.034256 52054.0 167.049179 10572.0 168.056808 3516.0 169.065216 12618.0 171.043579 26739.0 175.039719 6837.0 175.075165 43890.0 177.017944 5774.0 178.025162 3419.0 179.034119 21116.0 184.050964 4111.0 185.059464 336923.0 187.038055 4626.0 189.018875 3745.0 189.053864 26465.0 191.033203 23580.0 195.05658 5931.0 197.059082 31421.0 199.038925 15558.0 203.069794 58250.0 205.050034 4674.0 212.045807 28740.0 213.054291 649390.0 215.03334 3445.0 216.04129 21714.0 217.049072 14885.0 223.040085 32439.0 229.048767 7173.0 230.056076 11525.0 231.064911 136319.0 240.118576 2812.0 241.049026 304211.0 251.035828 8447.0 258.051849 60251.0 259.058777 29141.0 263.904968 33634.0 269.043945 137594.0 270.051239 3185.0 287.054504 3605003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120942 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120942 SCANS=18507 55.57478 2511.0 63.120892 2644.0 91.018852 58191.0 93.034416 20012.0 104.289757 3014.0 107.908531 2700.0 109.029762 10691.0 121.02964 111564.0 135.008942 163407.0 139.040207 27250.0 149.024506 35860.0 150.345001 3203.0 153.019562 77931.0 163.004028 54840.0 201.055969 3594.0 208.462463 12572.0 211.039963 12530.0 213.055679 6990.0 229.050308 34745.0 239.036728 3918.0 241.05043 5510.0 257.046112 11777.0 279.57843 3145.0 284.032776 3241.0 285.040649 579615.0 552.056335 3066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120943 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fisetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120943 SCANS=18508 54.47884 2444.0 91.018837 37223.0 92.389038 3253.0 93.034592 4626.0 104.300217 3784.0 121.02961 48804.0 121.18161 2922.0 135.00885 67638.0 138.346512 2926.0 139.040237 10879.0 146.961807 3187.0 149.024551 16435.0 153.01944 42893.0 163.003662 15752.0 175.185699 2807.0 179.130814 3691.0 180.640045 2863.0 185.062622 2737.0 220.663589 2968.0 229.05101 16740.0 239.034958 3539.0 257.046387 3712.0 285.040405 236220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120944 PEPMASS=496.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(17-12-21(32-2)26(34-4)22(13-17)33-3)25-19(29-14)10-16(11-20(25)30)15-6-8-18(28)9-7-15/h6-9,12-13,16,24,29H,10-11H2,1-5H3 INCHIAUX=MZTJYRCGYQKHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120944 SCANS=18509 54.881248 2634.0 65.002777 28815.0 65.538078 2661.0 68.997566 3830.0 73.183113 2832.0 78.918503 25918.0 79.06926 3141.0 81.034264 25656.0 93.034271 6788.0 96.992683 2704.0 97.029129 7128.0 104.298843 4678.0 109.029449 30979.0 110.000809 17487.0 118.669891 3691.0 120.993134 44641.0 121.029243 6825.0 122.000763 4353.0 123.008461 13128.0 125.014458 2672.0 125.024071 24312.0 125.995888 21474.0 126.982887 3110.0 137.024338 191937.0 137.995758 27400.0 138.031738 10497.0 141.019104 12399.0 144.0457 3076.0 146.024155 14041.0 147.031982 6090.0 149.048141 18170.0 153.019272 92444.0 153.05542 12187.0 153.990433 17896.0 155.035172 34233.0 164.071854 51795.0 168.042557 15705.0 169.014496 4311.0 174.019318 5045.0 181.014374 7073.0 181.037949 24077.0 185.931091 3517.0 203.058487 3696.0 216.066376 85577.0 225.043503 4876.0 238.051605 5375.0 240.065704 2947.0 252.059021 6983.0 254.037949 39366.0 258.068817 37975.0 259.039978 5111.0 268.053772 58028.0 270.068451 33469.0 272.049377 15146.0 282.070251 3495.0 284.055786 13351.0 294.075287 3522.0 294.109955 3327.0 296.049622 5588.0 298.029175 6826.0 298.068176 5929.0 299.079193 18454.0 308.084106 4105.0 313.052399 35348.0 314.104309 13984.0 326.056396 5030.0 328.074768 75691.0 332.084869 5118.0 334.063538 19348.0 335.071442 19735.0 336.078217 13545.0 339.068237 5017.0 346.063446 4738.0 347.070526 7066.0 348.083099 4350.0 360.08136 4589.0 362.058624 7160.0 363.064545 4631.0 364.075287 32439.0 374.0578 18592.0 375.066589 17110.0 376.074493 19475.0 390.049896 5853.0 391.061493 56481.0 392.069519 155910.0 402.050293 4296.0 403.059662 3812.0 404.030792 19757.0 404.07843 10733.0 405.078186 5379.0 406.084259 28644.0 407.094086 35219.0 419.056824 17491.0 422.118103 6953.0 433.067841 3262.0 434.078461 17474.0 435.087494 16856.0 436.059296 11323.0 451.081818 14349.0 466.104065 11746.0 481.129364 31089.0 496.153107 1449176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120945 PEPMASS=498.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(17-12-21(32-2)26(34-4)22(13-17)33-3)25-19(29-14)10-16(11-20(25)30)15-6-8-18(28)9-7-15/h6-9,12-13,16,24,29H,10-11H2,1-5H3 INCHIAUX=MZTJYRCGYQKHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120945 SCANS=18510 51.152599 2960.0 53.039001 5273.0 59.013649 3105.0 60.530151 3751.0 66.190163 3603.0 84.120216 3427.0 93.056374 3386.0 104.049316 17049.0 106.065308 4663.0 108.080711 13787.0 115.758209 3518.0 118.640717 2954.0 122.059998 7939.0 125.015182 19044.0 130.065353 23913.0 131.072754 23187.0 132.044235 145478.0 134.059723 30704.0 136.039261 8082.0 136.075821 13594.0 146.059616 3981.0 146.096039 4400.0 149.047012 618625.0 154.049744 33781.0 158.060059 65123.0 160.039169 751541.0 164.070465 999297.0 165.009293 5022.0 174.365082 3308.0 186.054977 67003.0 190.086487 53014.0 192.065277 1853764.0 201.892883 3926.0 205.07373 14283.0 206.096634 7146.0 207.104111 17148.0 209.6315 5682.0 209.652512 6912.0 215.025742 18845.0 218.080536 94868.0 220.075623 12817.0 228.056686 7759.0 234.091049 23752.0 235.098251 14424.0 242.073273 5365.0 252.057343 15540.0 256.052979 3789.0 270.067566 457817.0 271.075348 5902.0 272.082672 5800.0 281.035645 17118.0 285.092865 14509.0 286.064606 5335.0 288.078339 6906.0 296.127563 12948.0 298.062408 426094.0 303.065948 5001.0 312.07724 29181.0 330.088531 4332583.0 390.089355 6134.0 390.154907 4056.0 422.11441 4291.0 436.096375 13286.0 466.141052 54804.0 498.148712 19311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120946 PEPMASS=520.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(17-12-21(32-2)26(34-4)22(13-17)33-3)25-19(29-14)10-16(11-20(25)30)15-6-8-18(28)9-7-15/h6-9,12-13,16,24,29H,10-11H2,1-5H3 INCHIAUX=MZTJYRCGYQKHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120946 SCANS=18511 67.338608 3394.0 115.780937 3537.0 136.194565 3447.0 200.568298 3337.0 459.080872 4378.0 505.125763 45986.0 517.095703 7131.0 520.149231 6708092.0 523.233643 9998.0 538.158081 38832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120947 PEPMASS=542.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-14-23(27(31)35-5)24(17-12-21(32-2)26(34-4)22(13-17)33-3)25-19(29-14)10-16(11-20(25)30)15-6-8-18(28)9-7-15/h6-9,12-13,16,24,29H,10-11H2,1-5H3 INCHIAUX=MZTJYRCGYQKHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120947 SCANS=18512 50.44397 2592.0 50.708179 2443.0 50.802429 2195.0 56.957161 2474.0 64.77684 2805.0 67.932869 2526.0 73.965767 2619.0 82.413322 2694.0 92.389816 2773.0 92.396461 2405.0 104.300293 3311.0 122.302307 3172.0 136.232666 3110.0 137.024017 3743.0 215.528641 2906.0 373.406128 2563.0 379.2258 3071.0 392.066467 2951.0 420.079803 2621.0 496.151764 54501.0 514.656311 3082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120948 PEPMASS=375.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C16H17F3N2O5/c1-3-25-11-6-9(4-5-10(11)22)13-12(8(2)20-15(24)21-13)14(23)26-7-16(17,18)19/h4-6,13,22H,3,7H2,1-2H3,(H2,20,21,24) INCHIAUX=UXMPTDXXFKSNDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120948 SCANS=18513 53.85767 3446.0 54.782539 3754.0 56.049961 5170.0 61.040131 216608.0 65.039047 6637.0 66.034187 5790.0 67.018311 13942.0 68.013702 5522.0 68.997322 5526.0 71.024384 5120.0 76.524071 3887.0 78.046837 8915.0 79.054558 28205.0 84.044647 7263.0 86.930229 3531.0 89.038841 81065.0 90.046227 3694.0 90.69751 4047.0 91.054459 8668.0 94.028969 93520.0 96.008072 117630.0 102.046623 7861.0 103.054314 176350.0 103.169197 3637.0 105.033508 4767.0 105.069893 5559.0 106.041893 5210.0 107.049187 39442.0 109.039688 20876.0 111.043983 21465.0 112.039589 7951.0 113.038544 27725.0 115.054413 71543.0 117.033562 141020.0 129.033905 4784.0 130.041504 47024.0 130.064941 30039.0 131.049301 157955.0 134.036331 19975.0 134.060349 9154.0 135.044128 285335.0 137.034637 681321.0 138.030731 3725.0 138.055023 40543.0 141.033508 184145.0 141.06987 8650.0 142.040863 48643.0 143.049164 183222.0 145.02858 120171.0 147.044373 8866.0 148.051819 14901.0 148.075821 29250.0 149.040573 3721.0 153.015854 4143.0 156.044571 7474.0 157.028473 18090.0 158.036499 44930.0 158.059921 65616.0 159.044128 327937.0 159.080475 19751.0 160.051971 122594.0 161.05983 74105.0 162.031494 8049.0 162.054764 63642.0 163.039001 422139.0 164.033844 8503.0 164.068329 4060.0 165.05307 5780.0 166.086319 93231.0 169.064774 6370.0 170.036102 15245.0 171.043976 5567.0 172.052521 4513.0 173.024216 5637.0 173.059952 19259.0 175.039398 29249.0 175.06308 96769.0 176.046906 104809.0 176.070801 104416.0 177.054352 98102.0 184.04097 6107.0 186.031326 222728.0 186.054306 39935.0 187.038818 5783372.0 188.046967 100768.0 189.090591 57878.0 190.086349 18058.0 191.070236 486147.0 192.064407 6428.0 194.042801 16117.0 197.059921 8381.0 202.051147 13618.0 203.016693 4593.0 203.034073 156753.0 203.057846 130047.0 204.042038 962595.0 204.064957 92649.0 204.101624 415851.0 212.033844 6534.0 213.052444 73478.0 215.070236 1801039.0 216.079117 8518.0 219.045334 8673.0 221.040817 27721.0 229.060242 4797.0 231.062347 6636.0 232.072556 128544.0 232.097046 456865.0 237.048019 988881.0 241.046921 289528.0 245.04303 5546.0 249.074036 8713.0 253.05777 4191.0 258.076904 19702.0 259.057648 78556.0 267.047577 26524.0 269.042328 154759.0 273.037262 7510.0 275.101715 28585.0 286.045227 25568.0 287.052338 319147.0 287.083923 13625.0 292.101471 6537.0 297.073944 6941.0 315.083527 3342160.0 332.109772 87598.0 358.091156 14867.0 375.115784 951510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120949 PEPMASS=373.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C16H17F3N2O5/c1-3-25-11-6-9(4-5-10(11)22)13-12(8(2)20-15(24)21-13)14(23)26-7-16(17,18)19/h4-6,13,22H,3,7H2,1-2H3,(H2,20,21,24) INCHIAUX=UXMPTDXXFKSNDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120949 SCANS=18514 53.98246 2215.0 68.995293 29280.0 78.988533 2292.0 92.373917 2724.0 99.006172 16393.0 132.021713 5981.0 141.67186 2111.0 146.961319 51578.0 160.016663 206960.0 161.024963 20260.0 170.558609 2921.0 174.95607 34478.0 186.020432 2930.0 187.073517 3097.0 188.071609 5469.0 189.055817 232629.0 200.035294 9368.0 201.043274 14464.0 202.051331 13550.0 216.054535 2532.0 227.047058 23079.0 230.081985 9996.0 243.041534 47144.0 244.049149 22773.0 273.088684 32803.0 284.053589 5892.0 300.05011 21104.0 304.913818 37773.0 330.095825 40246.0 373.101349 146457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120950 PEPMASS=749.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydr opyrimidine-5-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C16H17F3N2O5/c1-3-25-11-6-9(4-5-10(11)22)13-12(8(2)20-15(24)21-13)14(23)26-7-16(17,18)19/h4-6,13,22H,3,7H2,1-2H3,(H2,20,21,24) INCHIAUX=UXMPTDXXFKSNDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120950 SCANS=18515 61.040119 53555.0 66.738251 5028.0 76.87188 3722.0 89.038658 8192.0 94.028709 16207.0 96.007874 25821.0 98.05645 3381.0 103.05397 21971.0 107.049026 4531.0 111.043983 6166.0 115.054283 8350.0 117.033363 24550.0 130.040726 6189.0 131.049042 21897.0 135.044357 35002.0 136.200424 4843.0 137.034592 203451.0 138.055008 15402.0 141.033127 19572.0 143.04895 41889.0 145.028244 29973.0 147.9077 3905.0 157.815903 4642.0 157.964066 4311.0 158.035248 5169.0 158.060471 14827.0 159.044281 58190.0 160.051834 25366.0 161.059967 8503.0 162.055038 19922.0 163.038895 82628.0 164.033798 27451.0 166.086258 51703.0 175.062988 8061.0 176.046265 15076.0 176.070908 20039.0 177.054733 5732.0 184.056595 4504.0 186.031006 45210.0 186.054077 15272.0 187.038864 1615683.0 188.046387 22101.0 189.091385 9421.0 191.070404 141287.0 192.06572 61354.0 203.03363 20761.0 203.057755 33898.0 204.041595 216782.0 204.064972 41109.0 204.101593 143586.0 208.667084 14828.0 213.052124 7495.0 215.07019 603390.0 232.072479 55131.0 232.096878 79631.0 233.056274 4018.0 237.048065 253680.0 241.046844 67257.0 259.057587 31045.0 267.045959 9084.0 269.042023 57480.0 275.101776 15689.0 287.052643 52009.0 287.086517 7348.0 315.083496 562322.0 332.109283 8018.0 375.115967 1273816.0 393.12735 7714.0 416.142944 43510.0 592.351318 5412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120951 PEPMASS=330.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(2-furylmethyl)-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12 INCHI=InChI=1S/C18H19NO5/c1-12-17(18(21)24-9-8-22-2)15-10-13(20)5-6-16(15)19(12)11-14-4-3-7-23-14/h3-7,10,20H,8-9,11H2,1-2H3 INCHIAUX=URGMNEBQCDTMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120951 SCANS=18516 51.023548 7229.0 53.039051 130769.0 57.010342 2921.0 59.049671 15551.0 59.559059 2807.0 80.629501 2797.0 80.845337 3730.0 81.03373 5675326.0 82.037048 11654.0 92.37281 3481.0 98.984947 3422.0 129.641357 2868.0 217.07254 6035.0 226.08699 3288.0 250.275513 3271.0 254.080734 2516522.0 272.086639 5939.0 298.107269 12985.0 330.130066 5930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120952 PEPMASS=352.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(2-furylmethyl)-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12 INCHI=InChI=1S/C18H19NO5/c1-12-17(18(21)24-9-8-22-2)15-10-13(20)5-6-16(15)19(12)11-14-4-3-7-23-14/h3-7,10,20H,8-9,11H2,1-2H3 INCHIAUX=URGMNEBQCDTMGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120952 SCANS=18517 150.431351 2305.0 210.819595 2957.0 249.436371 2555.0 277.031342 2553.0 318.617126 2536.0 352.114777 949835.0 370.124573 9672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120953 PEPMASS=345.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GIBBERELLIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120953 SCANS=18518 53.092812 2352.0 55.018398 4271.0 57.034191 6135.0 60.992821 6321.0 69.034477 5115.0 71.049927 217413.0 73.029213 60564.0 73.971222 3224.0 76.41951 2540.0 82.416458 3553.0 83.050072 226685.0 84.157066 2984.0 95.049843 5023.0 105.070969 21403.0 107.050056 5713.0 109.065323 3721.0 119.086998 5349.0 121.065666 3243.0 124.714027 3082.0 133.065979 5097.0 143.086533 1722452.0 144.058044 5407.0 145.065735 11371.0 146.073151 14060.0 147.081482 4941.0 149.097565 4716.0 155.086548 6483.0 157.065475 17407.0 159.081589 11606.0 161.097 56418.0 169.102127 4534.0 170.072861 3881.0 171.081284 17624.0 173.096756 6879.0 175.075974 4918.0 179.086594 5871.0 181.101425 3666.0 183.081696 26887.0 183.118744 4425.0 185.097336 19899.0 187.075394 4382.0 193.101929 46948.0 197.096802 15365.0 197.133408 21537.0 198.068146 4351.0 199.076736 20509.0 199.112976 16497.0 201.128433 27307.0 205.10202 42338.0 206.110718 5638.0 209.096756 43467.0 211.112305 3632.0 213.092407 4102.0 213.128525 32126.0 217.123932 3227.0 219.117798 46426.0 221.133469 504381.0 223.112656 3696.0 225.092194 12277.0 227.107758 274900.0 235.112762 16291.0 237.128784 22217.0 239.143997 184913.0 241.124588 3674.0 241.742752 2808.0 243.138626 6006.0 251.1082 6531.0 253.123383 94948.0 255.138458 14787.0 257.154266 38170.0 265.123505 5700.0 271.098267 27043.0 271.128387 4077.0 283.133545 62133.0 301.143616 48527.0 327.121857 5400.0 345.134064 805467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120954 PEPMASS=329.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GIBBERELLIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120954 SCANS=18519 53.038971 4789.0 53.67107 2616.0 55.018261 17044.0 55.054588 5912.0 59.0494 5435.0 63.615299 2942.0 65.038948 7140.0 67.054581 47609.0 69.033829 19590.0 69.070084 5625.0 71.049606 3058.0 73.382233 2893.0 79.054466 55361.0 81.022377 3133.0 81.070213 27652.0 82.407204 3267.0 83.01268 4233.0 83.049332 22502.0 85.028633 4697.0 91.054451 48271.0 93.069923 26317.0 95.049232 230563.0 97.064857 16854.0 98.984177 40356.0 103.054558 4086.0 105.069901 63147.0 107.048988 4979.0 107.085373 6260.0 108.893562 2838.0 109.064713 22040.0 111.043648 4125.0 115.054283 5856.0 117.069878 26913.0 118.667488 3121.0 119.049316 6961.0 119.085617 26694.0 121.064758 17375.0 128.061844 23095.0 129.069626 66764.0 129.079926 4547.0 130.077881 4090.0 131.04921 3842.0 131.085541 74841.0 135.044312 5130.0 135.080215 14457.0 136.873917 2928.0 141.069778 26222.0 142.077835 26002.0 143.073242 4928.0 143.08551 119665.0 144.093216 3296.0 145.06456 19786.0 145.10141 45379.0 147.08046 21120.0 149.060318 5683.0 153.070358 25441.0 154.077789 20029.0 155.085388 190766.0 156.09314 20387.0 157.06427 16014.0 157.101105 52481.0 158.072403 3342.0 159.080154 50247.0 161.096817 6471.0 165.054062 5577.0 165.069733 113633.0 166.077698 38062.0 167.085587 76518.0 168.093124 23265.0 169.064651 20434.0 169.100891 89818.0 170.072357 3680.0 170.108475 4704.0 171.080383 43749.0 171.116928 16000.0 172.088211 11435.0 173.059433 4180.0 173.096008 11908.0 174.991806 4463.0 175.074768 4792.0 178.077637 218629.0 179.085358 276022.0 180.093216 384458.0 181.064407 16601.0 181.100922 98775.0 181.117935 4266.0 182.073166 11462.0 182.109314 15473.0 183.080124 22355.0 183.116699 43860.0 184.08905 3313.0 185.059631 3391.0 185.096207 27028.0 185.132034 15127.0 187.074768 21195.0 190.077377 3681.0 191.085434 83682.0 192.093201 143746.0 193.101059 500789.0 194.073471 5644.0 194.108978 61030.0 195.080795 40850.0 195.116455 122020.0 196.088394 33895.0 196.124741 5974.0 197.095993 44418.0 197.131668 32954.0 198.10347 5021.0 199.075897 25529.0 199.111938 39076.0 199.146713 4121.0 201.090439 5061.0 203.086258 13368.0 204.093506 50792.0 205.066376 3544.0 205.1008 38959.0 206.10881 194718.0 207.080292 5217.0 208.088165 7066.0 209.096222 139485.0 209.131592 97840.0 210.10434 11042.0 211.111862 50298.0 211.147141 20939.0 212.118942 5277.0 213.091049 5237.0 213.127075 25904.0 219.07962 5006.0 219.116898 67008.0 220.123306 5416.0 221.132248 320730.0 222.103806 27150.0 223.074875 14887.0 223.111343 40409.0 224.082397 24501.0 225.090393 3793.0 225.127411 13939.0 227.106415 16342.0 227.143494 28613.0 237.091339 25009.0 237.126938 113312.0 239.14267 571980.0 241.121262 32485.0 247.111969 13779.0 249.126526 7143.0 255.103119 20901.0 255.137299 133355.0 257.116028 4369.0 265.090027 5773.0 265.121887 147951.0 267.137482 226621.0 283.132324 438346.0 285.149078 35054.0 293.120392 3785.0 301.110016 6003.0 301.142548 141540.0 311.126953 311089.0 329.138184 204872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120955 PEPMASS=691.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GIBBERELLIC ACID CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1 INCHIAUX=IXORZMNAPKEEDV-OBDJNFEBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120955 SCANS=18520 53.126179 3609.0 57.033989 5967.0 60.992699 6699.0 67.52771 3833.0 69.033997 7617.0 71.049881 341053.0 73.029213 71560.0 79.996819 4465.0 83.050034 308241.0 86.519173 3777.0 92.400429 4937.0 95.049988 4226.0 99.853897 4051.0 105.070953 24748.0 107.049751 4361.0 108.114357 3934.0 119.086563 5514.0 123.770973 4151.0 133.06604 8547.0 143.086594 2521928.0 145.065842 17297.0 146.073761 18149.0 147.081055 5820.0 151.816589 4057.0 155.086685 4843.0 157.065552 23052.0 158.008957 3773.0 159.081635 8400.0 161.097061 62307.0 169.06601 5073.0 169.10144 6410.0 171.081512 15814.0 173.097549 8571.0 175.075348 7311.0 179.086823 7548.0 183.08136 31155.0 183.117706 7775.0 185.097031 17313.0 190.351425 4287.0 193.101242 48758.0 197.096725 15766.0 197.13356 27005.0 198.068848 6992.0 199.076706 19576.0 199.11293 17331.0 201.127991 51303.0 205.102524 31954.0 209.096252 34491.0 211.113037 6738.0 213.090576 5149.0 213.127411 40297.0 215.143448 4308.0 219.117798 54614.0 221.133484 863529.0 223.112457 7243.0 225.091095 15526.0 227.107727 387900.0 235.112122 15618.0 237.092804 4786.0 237.128754 21703.0 239.143951 206119.0 243.066513 8691.0 253.123398 106989.0 255.106949 4607.0 255.138763 30439.0 257.155151 50529.0 265.122772 6359.0 271.098694 56516.0 283.133545 120330.0 301.144653 26258.0 345.134277 3067788.0 346.137268 15456.0 371.050842 4009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120956 PEPMASS=391.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-({[2-(5-methoxy-2-methylindol-3-yl)ethyl]amino}sulfonyl)-6-methyl-1,3-dihydr opyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3c(C)nc(O)nc3O)c2c1 INCHI=InChI=1S/C17H20N4O5S/c1-9-12(13-8-11(26-3)4-5-14(13)19-9)6-7-18-27(24,25)15-10(2)20-17(23)21-16(15)22/h4-5,8,18-19H,6-7H2,1-3H3,(H2,20,21,22,23) INCHIAUX=UAIWBWUCFKDRPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120956 SCANS=18521 54.364151 2140.0 57.97509 3783.0 58.029148 2857.0 63.96204 97659.0 64.969803 14501.0 70.029503 3473.0 72.008827 163038.0 75.985939 3227.0 76.970001 16528.0 77.965286 4856.0 78.985626 4897.0 79.957207 23735.0 79.981056 2810.0 82.029556 14256.0 83.061409 9887.0 84.045128 13796.0 86.024544 26157.0 91.980881 5598.0 96.032799 4513.0 97.040558 3681.0 104.305344 3136.0 105.000969 10309.0 106.98069 32373.0 111.019524 6171.0 117.996567 13363.0 118.968147 41106.0 119.975853 62840.0 125.035454 74914.0 138.630219 2919.0 140.022064 3498.0 145.053085 11846.0 157.053406 12654.0 158.060928 15255.0 159.994339 19171.0 160.076263 5451.0 161.00264 43354.0 171.068863 94314.0 172.076965 3023.0 186.056595 22135.0 186.079269 10601.0 186.093994 56584.0 187.99054 11097.0 200.095078 12724.0 201.102768 20494.0 214.074982 14843.0 216.091141 3925.0 228.089783 20022.0 229.098206 26460.0 231.113144 5071.0 232.569916 2833.0 241.122177 4964.0 244.084702 10974.0 259.108673 55923.0 307.07489 41588.0 348.102051 162935.0 391.108032 855937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120957 PEPMASS=393.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-({[2-(5-methoxy-2-methylindol-3-yl)ethyl]amino}sulfonyl)-6-methyl-1,3-dihydr opyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3c(C)nc(O)nc3O)c2c1 INCHI=InChI=1S/C17H20N4O5S/c1-9-12(13-8-11(26-3)4-5-14(13)19-9)6-7-18-27(24,25)15-10(2)20-17(23)21-16(15)22/h4-5,8,18-19H,6-7H2,1-3H3,(H2,20,21,22,23) INCHIAUX=UAIWBWUCFKDRPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120957 SCANS=18522 55.155682 4071.0 57.778301 3752.0 73.944641 3908.0 80.04953 8299.0 91.054283 73165.0 103.054573 5680.0 104.061859 7987.0 115.053917 20623.0 117.05722 14618.0 117.069977 45626.0 118.064957 5697.0 119.085983 15154.0 121.064651 7445.0 121.841347 4227.0 125.587883 3879.0 126.103127 3797.0 128.061508 29470.0 129.069687 83611.0 130.065018 103129.0 131.049225 3856.0 131.072693 30804.0 131.085052 24835.0 132.045486 8024.0 132.056702 67954.0 132.081009 37416.0 134.060516 6282.0 141.069885 16447.0 143.072952 184471.0 143.085709 8594.0 144.080597 212336.0 145.066025 16284.0 145.088486 683077.0 146.059799 42545.0 146.072891 15605.0 147.067505 50761.0 147.080444 84892.0 148.075516 17495.0 155.072052 8722.0 156.057373 8092.0 156.080658 206028.0 157.088516 884506.0 157.957626 4163.0 158.059967 481754.0 158.096207 262594.0 159.067719 19487.0 159.080734 5338.0 160.075638 64450.0 160.111572 26932.0 161.082855 31200.0 161.096436 31902.0 162.091217 6027.0 171.080933 43046.0 172.07547 194715.0 173.08342 4705306.0 174.09108 206533.0 175.062973 5339.0 175.094666 146846.0 176.106735 7461.0 186.091949 6585.0 187.099289 37347.0 187.440918 5071.0 188.106796 13492900.0 203.116196 6038.0 207.008423 5025.0 239.719498 4175.0 271.221649 4099.0 290.815216 4713.0 393.121918 216241.0 393.207611 5724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120958 PEPMASS=415.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-({[2-(5-methoxy-2-methylindol-3-yl)ethyl]amino}sulfonyl)-6-methyl-1,3-dihydr opyrimidine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3c(C)nc(O)nc3O)c2c1 INCHI=InChI=1S/C17H20N4O5S/c1-9-12(13-8-11(26-3)4-5-14(13)19-9)6-7-18-27(24,25)15-10(2)20-17(23)21-16(15)22/h4-5,8,18-19H,6-7H2,1-3H3,(H2,20,21,22,23) INCHIAUX=UAIWBWUCFKDRPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120958 SCANS=18523 63.930882 2796.0 91.054337 3546.0 117.069359 4370.0 118.643433 2890.0 127.785004 3094.0 129.069809 7449.0 130.066025 5443.0 143.07312 14545.0 144.080475 12702.0 145.088715 44164.0 147.080124 3592.0 150.786743 2963.0 156.080215 21544.0 157.088516 82446.0 158.059616 28075.0 158.096176 20709.0 160.076202 3432.0 171.081375 3287.0 172.075485 7108.0 173.083389 433473.0 174.090836 11684.0 188.106766 937382.0 210.08812 4624.0 227.115295 46665.0 228.004623 267170.0 240.00386 42254.0 332.495972 3443.0 400.083588 4293.0 415.104034 4886236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120959 PEPMASS=783.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-({[2-(5-methoxy-2-methylindol-3-yl)ethyl]amino}sulfonyl)-6-methyl-1,3-dihydr opyrimidine-2,4-dione CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3c(C)nc(O)nc3O)c2c1 INCHI=InChI=1S/C17H20N4O5S/c1-9-12(13-8-11(26-3)4-5-14(13)19-9)6-7-18-27(24,25)15-10(2)20-17(23)21-16(15)22/h4-5,8,18-19H,6-7H2,1-3H3,(H2,20,21,22,23) INCHIAUX=UAIWBWUCFKDRPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120959 SCANS=18524 58.856529 3285.0 63.96196 42703.0 64.969833 3898.0 65.896072 3465.0 72.00869 67540.0 73.961746 3521.0 76.969727 5005.0 79.957008 5978.0 83.061317 3147.0 84.045143 7961.0 84.309052 3806.0 86.024521 7111.0 88.70015 3815.0 91.980873 3982.0 105.001602 4390.0 106.980949 32648.0 117.99659 8374.0 118.967903 18564.0 119.976044 49618.0 125.035103 31225.0 127.35038 3220.0 145.053055 3953.0 159.994034 7960.0 161.002213 31136.0 171.069092 39113.0 186.055313 8114.0 186.093246 53171.0 187.989426 5405.0 200.096176 5159.0 201.103897 4883.0 208.591553 15414.0 228.090744 17393.0 229.098312 22424.0 244.085159 3444.0 259.108673 69419.0 303.25882 4308.0 307.075256 14564.0 348.102203 16414.0 391.108124 782327.0 642.348633 3609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120960 PEPMASS=389.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-cyano-2-methyl-6-methylthio-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyr idine-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H22N2O5S/c1-10-15(19(22)26-5)16(12(9-20)18(21-10)27-6)11-7-13(23-2)17(25-4)14(8-11)24-3/h7-8,16,21H,1-6H3 INCHIAUX=DWFMEDUBYNSFRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120960 SCANS=18525 57.975208 19928.0 60.960411 2726.0 64.481247 2688.0 65.003014 14745.0 65.014214 4625.0 72.98362 3233.0 75.166847 2551.0 79.029831 10590.0 81.034492 21347.0 88.019203 4538.0 93.034653 6049.0 95.013397 2715.0 97.029518 6204.0 104.290993 3283.0 105.045486 5546.0 109.029503 22890.0 110.001022 14183.0 115.030167 104594.0 117.04583 26606.0 120.992943 23626.0 123.009079 3679.0 125.024277 18197.0 125.278137 2976.0 125.995369 20642.0 127.375008 2794.0 136.009933 36842.0 136.021271 5280.0 137.024124 141399.0 137.996094 24443.0 141.019623 15356.0 145.040161 9478.0 146.959427 3497.0 149.017792 12153.0 151.033676 47536.0 153.019302 68745.0 153.056091 6103.0 153.990753 15616.0 155.03511 26486.0 162.025711 18195.0 162.997787 5669.0 163.033539 166366.0 164.004562 3536.0 168.043182 15771.0 169.014511 4345.0 173.035583 14016.0 175.05098 21124.0 177.012878 34078.0 177.04921 5002.0 178.020905 3830.0 181.014587 4974.0 190.992325 33760.0 193.043839 11034.0 194.015564 3415.0 205.007401 22655.0 207.023071 32320.0 221.039047 59357.0 241.006531 3135.0 241.062057 39650.0 253.008072 4293.0 253.062988 3022.0 254.987106 4562.0 257.038788 10980.0 265.025543 4895.0 269.00415 31515.0 269.057129 49361.0 281.055908 10051.0 283.017242 3866.0 284.026276 16107.0 284.081726 5920.0 284.99942 5566.0 285.033539 76040.0 286.00766 3249.0 296.997681 67473.0 297.051941 72470.0 299.049744 17786.0 300.057617 29654.0 304.983459 6688.0 311.012909 4468.0 311.066742 10314.0 312.022247 20848.0 312.075317 43232.0 315.082611 13682.0 327.04541 44456.0 327.098969 48314.0 329.023254 36732.0 342.071991 3038.0 344.046844 23748.0 357.091492 6000.0 359.071014 16483.0 374.094513 47248.0 389.117981 1017092.0 408.253662 2914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120961 PEPMASS=413.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-cyano-2-methyl-6-methylthio-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyr idine-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H22N2O5S/c1-10-15(19(22)26-5)16(12(9-20)18(21-10)27-6)11-7-13(23-2)17(25-4)14(8-11)24-3/h7-8,16,21H,1-6H3 INCHIAUX=DWFMEDUBYNSFRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120961 SCANS=18526 60.840069 2230.0 66.369186 2420.0 76.743202 2216.0 91.612534 2553.0 96.162689 2379.0 115.483269 2430.0 118.659363 2895.0 128.917511 2440.0 142.292618 2671.0 266.868774 2697.0 365.677582 2626.0 398.092102 4605.0 413.113312 1276146.0 431.12323 13605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120962 PEPMASS=408.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-cyano-2-methyl-6-methylthio-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyr idine-3-carboxylate CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H22N2O5S/c1-10-15(19(22)26-5)16(12(9-20)18(21-10)27-6)11-7-13(23-2)17(25-4)14(8-11)24-3/h7-8,16,21H,1-6H3 INCHIAUX=DWFMEDUBYNSFRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120962 SCANS=18527 69.800873 2485.0 92.377708 3376.0 94.580688 2504.0 119.060364 14538.0 133.039536 3992.0 136.021347 20292.0 143.023849 3197.0 145.039932 5434.0 163.032364 106974.0 164.0159 2947.0 175.049973 2792.0 176.003387 14546.0 177.011108 3143.0 191.02713 259490.0 208.030197 41521.0 221.516953 2795.0 223.05336 677469.0 278.109589 3927.0 359.105927 3878.0 388.117706 18781.0 391.127106 3392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120963 PEPMASS=425.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-cyano-2-methyl-6-methylthio-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyr idine-3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SC)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C19H22N2O5S/c1-10-15(19(22)26-5)16(12(9-20)18(21-10)27-6)11-7-13(23-2)17(25-4)14(8-11)24-3/h7-8,16,21H,1-6H3 INCHIAUX=DWFMEDUBYNSFRF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120963 SCANS=18528 52.108471 2556.0 60.333599 2416.0 60.422089 2309.0 92.397163 3352.0 100.621971 2689.0 104.305809 2537.0 113.306664 2425.0 122.012894 2536.0 136.238342 2232.0 137.02449 4590.0 155.036102 2555.0 163.033981 11993.0 221.039413 4485.0 296.997681 3568.0 297.05188 3491.0 322.065796 2594.0 389.118134 89258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120964 PEPMASS=351.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(2-methylphenoxy)acetylamino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1OCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XBIUBLLFSQQXGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120964 SCANS=18529 53.332211 3338.0 55.910412 2935.0 62.223099 3322.0 65.947243 3096.0 70.029587 47362.0 71.013657 12089.0 72.008904 172402.0 72.992683 5115.0 74.02459 136140.0 76.152687 2782.0 84.009064 95286.0 86.024483 14025.0 92.394051 3203.0 92.99585 4816.0 104.302643 3273.0 106.066353 215567.0 107.050339 3410328.0 113.011909 73948.0 114.019707 509433.0 116.050629 370406.0 119.05043 15134.0 120.081886 151282.0 121.066147 4331.0 124.401779 2995.0 128.050522 6704.0 130.066055 54402.0 130.992386 15196.0 132.082001 14041.0 133.06601 32447.0 138.031387 3776.0 142.066162 110698.0 143.00975 3043.0 147.045212 38749.0 149.059784 3263.0 156.081848 41948.0 157.077087 207463.0 159.092758 105640.0 160.076263 4569.0 161.047821 3225.0 161.061584 5423.0 164.071884 117166.0 169.077148 34647.0 178.086136 3513.0 178.991898 3617.0 180.989044 4124.0 181.077026 6260.0 185.071762 3275.0 186.056274 14641.0 190.086594 4577.0 199.087921 35485.0 203.082687 247187.0 213.066681 4849.0 216.988922 14067.0 222.077164 178601.0 242.986206 5419.0 243.077408 309037.0 244.984116 5082.0 249.137604 4643.0 266.98642 5846.0 293.131866 6038.0 307.144684 16530.0 314.380859 3049.0 330.982239 13539.0 350.99057 61190.0 351.135162 2171914.0 582.241638 3940.0 667.593262 3681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120965 PEPMASS=353.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(2-methylphenoxy)acetylamino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1OCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XBIUBLLFSQQXGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120965 SCANS=18530 56.96524 7334.0 65.038902 21232.0 67.054398 14949.0 77.03904 4590.0 77.082352 3552.0 79.527382 2789.0 88.039703 3282.0 91.054413 251335.0 93.063507 6508.0 93.069977 143533.0 100.039307 13947.0 103.054527 7584.0 104.286591 3058.0 105.070213 5066.0 106.041344 44585.0 107.049118 7165.0 109.064781 62903.0 115.054329 38915.0 117.057358 31801.0 117.069992 24274.0 118.065079 194095.0 118.657661 4403.0 119.060257 21240.0 121.064796 699112.0 124.051941 37136.0 125.506302 3069.0 128.049759 3688.0 129.069931 25822.0 130.06517 1811549.0 131.073303 41892.0 132.080719 110332.0 133.064758 15848.0 141.057007 13096.0 142.06517 113365.0 143.073059 134040.0 144.08078 792341.0 145.065033 5168.0 146.060013 409533.0 148.075546 20114.0 149.059311 14607.0 151.075409 3352.0 154.065063 180221.0 155.060272 3489.0 155.073242 18668.0 156.068024 40172.0 156.081085 121408.0 157.076065 82646.0 157.089111 14318.0 158.062515 31208.0 158.083817 493800.0 159.069534 35280.0 159.091675 246840.0 159.107315 3802.0 160.039368 6998.0 160.07579 45418.0 161.05957 4198.0 165.993881 4505.0 166.086868 7118.0 169.076401 17741.0 170.059952 544152.0 171.066025 20632.0 171.091599 643197.0 172.076065 16937.0 172.099258 56260.0 173.596725 3571.0 176.071014 6094.0 179.070847 5185.0 181.075912 37633.0 182.060425 24235.0 182.084122 87290.0 182.101212 4075.0 183.068314 60179.0 183.092026 151509.0 184.004486 6274.0 184.075806 58707.0 185.012161 6864.0 185.070938 102698.0 186.055511 4968.0 188.07048 594295.0 199.086533 108972.0 200.072708 4635.0 200.094284 120298.0 205.097198 5228.0 210.996429 4549.0 217.096786 24453.0 227.082092 7850.0 228.088959 3836.0 236.091156 39729.0 245.092575 6969.0 249.540863 3188.0 250.12204 41920.0 258.066864 3340.0 272.108032 5541.0 280.133881 3845.0 289.133423 39925.0 290.118622 6157.0 307.143707 1874714.0 317.130432 13799.0 332.614838 4192.0 335.138367 232018.0 336.124054 4979.0 341.619263 56633.0 342.123199 8007.0 350.625946 21639.0 353.15097 187077.0 353.628754 12623.0 381.394531 3617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120966 PEPMASS=375.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(2-methylphenoxy)acetylamino]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1OCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XBIUBLLFSQQXGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120966 SCANS=18531 50.045502 2443.0 60.851662 2580.0 68.51799 2632.0 82.026398 2626.0 95.745293 3140.0 110.706161 2700.0 128.182846 2655.0 130.064713 12945.0 157.974472 2713.0 180.071228 2770.0 181.073456 413547.0 189.052048 157800.0 189.071426 5089.0 210.051575 3628.0 214.28804 3223.0 222.099503 3710.0 227.078735 17035.0 375.131104 2681442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120967 PEPMASS=703.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(2-methylphenoxy)acetylamino]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1OCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c1-13-6-2-5-9-18(13)26-12-19(23)22-17(20(24)25)10-14-11-21-16-8-4-3-7-15(14)16/h2-9,11,17,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=XBIUBLLFSQQXGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120967 SCANS=18532 52.844952 2728.0 53.151211 3218.0 53.583912 2959.0 70.02948 12892.0 72.008827 54084.0 73.968117 3648.0 74.024483 52473.0 82.413979 3736.0 82.421547 3402.0 84.008926 36506.0 89.09626 3300.0 92.399246 3471.0 104.307907 3331.0 106.066093 69865.0 106.073387 5281.0 106.494209 4052.0 107.050179 1130534.0 113.011719 19415.0 114.019493 171166.0 116.050484 139659.0 119.049637 4173.0 120.081581 60921.0 121.065857 3582.0 130.065689 23827.0 133.065491 5352.0 142.065887 41330.0 147.044937 5594.0 156.081924 7366.0 157.076828 72355.0 159.092194 31235.0 164.071411 43219.0 169.077667 3673.0 203.082047 68076.0 222.077087 17154.0 243.076416 34130.0 351.134888 1214879.0 649.218262 3987.0 679.593567 4036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120968 PEPMASS=422.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C21H24ClNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=ZPJZRSVYDRDLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120968 SCANS=18533 59.049671 26618.0 73.386528 3074.0 106.065002 3716.0 115.053543 3634.0 117.057449 4194.0 132.080826 6345.0 134.059799 5428.0 134.096298 3899.0 144.080841 4932.0 150.054688 22105.0 157.979813 3933.0 160.075577 524486.0 161.084351 14803.0 162.091278 74134.0 164.070724 4105.0 176.070435 8287.0 178.050125 56673.0 178.085907 5803.0 185.000061 21611.0 188.070435 754558.0 193.073318 17613.0 206.081055 5334147.0 208.470367 9463.0 211.100098 4160.0 220.096649 81357.0 238.083801 3925.0 239.093887 25617.0 240.101578 18040.0 250.085968 6837.0 251.093277 5350.0 264.122681 3034666.0 266.081665 18366.0 267.052765 19093.0 267.088745 74281.0 268.095612 49791.0 275.034332 8533.0 277.03009 4437.0 278.080566 13477.0 280.098083 4402.0 285.058594 3854.0 286.06189 31836.0 288.041046 6986.0 295.083527 101942.0 296.091156 133457.0 302.057312 94174.0 303.065094 14787.0 310.106445 34136.0 314.057495 116773.0 316.035858 57854.0 330.052216 59121.0 331.059723 110907.0 346.083527 751964.0 422.118195 5986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120969 PEPMASS=420.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C21H24ClNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=ZPJZRSVYDRDLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120969 SCANS=18534 50.473518 2217.0 50.543839 2579.0 55.2029 2623.0 61.356731 2244.0 66.521294 2276.0 66.751892 2414.0 73.965233 3246.0 92.391747 3242.0 118.670197 3087.0 124.30407 2588.0 124.382156 2406.0 130.066177 3720.0 141.982605 338810.0 146.061813 2601.0 148.040436 12329.0 157.006149 58961.0 158.061005 32148.0 160.076385 21218.0 162.05632 4765.0 174.056198 13519.0 186.054901 4245.0 203.059158 11285.0 235.049545 10998.0 238.051468 4579.0 262.108459 50492.0 285.050262 2598.0 328.039032 3738.0 344.07016 4933.0 420.122009 396569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120970 PEPMASS=444.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C21H24ClNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=ZPJZRSVYDRDLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120970 SCANS=18535 61.347019 2571.0 66.74572 3643.0 66.94162 2303.0 92.382927 4010.0 95.60437 2587.0 102.174957 2691.0 104.288223 3191.0 136.209656 3641.0 138.396301 2771.0 437.514282 3298.0 444.118011 2889867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120971 PEPMASS=456.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C21H24ClNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=ZPJZRSVYDRDLHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120971 SCANS=18536 100.04525 2404.0 104.301086 2656.0 141.98259 232800.0 142.290436 2615.0 146.061386 4142.0 148.040421 5021.0 157.00589 4564.0 158.061081 20166.0 160.076355 17488.0 162.05632 4829.0 174.054825 3189.0 186.056152 3677.0 203.059219 10666.0 235.049332 10987.0 262.108093 38748.0 264.027191 2751.0 302.05835 3056.0 312.047119 3128.0 420.12204 379110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120972 PEPMASS=332.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-oxo-2-phenylchromeno[3,4-e]pyrimidin-4-yl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(-c2ccccc2)nc2c1c(=O)oc1ccccc12 INCHI=InChI=1S/C19H13N3O3/c1-11(23)20-18-15-16(13-9-5-6-10-14(13)25-19(15)24)21-17(22-18)12-7-3-2-4-8-12/h2-10H,1H3,(H,20,21,22,23) INCHIAUX=TXZRQPPQZAJROJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120972 SCANS=18537 51.84499 2971.0 66.750519 3113.0 72.545921 2998.0 73.959587 3829.0 81.802231 2693.0 82.408546 3250.0 92.385117 3071.0 104.049187 261647.0 104.298889 4330.0 116.04895 23747.0 120.044067 52477.0 121.026917 3239.0 136.227783 3524.0 143.26973 2593.0 144.044281 40487.0 159.772324 3340.0 187.049576 1147690.0 188.451065 3150.0 212.044601 72617.0 225.740219 3777.0 241.000153 3054.0 262.096436 14381.0 273.064941 92299.0 289.081726 4310.0 290.091309 4495001.0 332.101532 910608.0 332.329315 5052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120973 PEPMASS=354.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5-oxo-2-phenylchromeno[3,4-e]pyrimidin-4-yl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(-c2ccccc2)nc2c1c(=O)oc1ccccc12 INCHI=InChI=1S/C19H13N3O3/c1-11(23)20-18-15-16(13-9-5-6-10-14(13)25-19(15)24)21-17(22-18)12-7-3-2-4-8-12/h2-10H,1H3,(H,20,21,22,23) INCHIAUX=TXZRQPPQZAJROJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120973 SCANS=18538 52.29884 2110.0 55.875702 2168.0 74.550301 2064.0 74.670143 2526.0 80.947861 3280.0 82.401291 4107.0 88.075279 3196.0 136.213379 3518.0 141.01413 5426.0 142.653076 2443.0 157.982544 2474.0 229.494492 2578.0 267.04245 3372.0 312.074097 4694.0 354.083801 925044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120974 PEPMASS=330.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(5-oxo-2-phenylchromeno[3,4-e]pyrimidin-4-yl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(-c2ccccc2)nc2c1c(=O)oc1ccccc12 INCHI=InChI=1S/C19H13N3O3/c1-11(23)20-18-15-16(13-9-5-6-10-14(13)25-19(15)24)21-17(22-18)12-7-3-2-4-8-12/h2-10H,1H3,(H,20,21,22,23) INCHIAUX=TXZRQPPQZAJROJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120974 SCANS=18539 56.946129 2246.0 62.178459 2033.0 64.861053 2424.0 65.014008 9550.0 65.997917 16113.0 67.363968 1956.0 73.969727 2716.0 82.418091 2626.0 99.925499 5315.0 117.304398 2348.0 130.381287 2289.0 131.250763 2150.0 145.27211 2485.0 150.696732 2216.0 184.027756 2517.0 184.962967 2028.0 185.035583 12116.0 213.049316 2405.0 245.744354 2365.0 286.063568 8105.0 288.07724 83461.0 329.990875 5102.0 330.088013 121864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120975 PEPMASS=384.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(4-hydroxyquinazolin-2-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-2-26-18(25)12-7-9-13(10-8-12)20-16(23)11-27-19-21-15-6-4-3-5-14(15)17(24)22-19/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22,24) INCHIAUX=ROGKXTQQYHQGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120975 SCANS=18540 53.039051 12789.0 54.058041 2714.0 73.205269 3399.0 77.038872 4152.0 79.054283 3823.0 82.39753 3153.0 92.370293 2618.0 94.065117 16016.0 104.049332 31365.0 105.033401 16016.0 106.065201 15823.0 112.713211 3540.0 120.044182 39944.0 132.044388 1713238.0 138.054626 31879.0 147.05513 3299.0 150.054901 430135.0 162.0009 10433.0 166.086136 56444.0 172.076935 3304.0 178.086594 6732.0 191.027145 284724.0 197.049774 3605.0 198.62326 2829.0 219.022079 1361424.0 384.101593 22350.0 402.711029 3100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120976 PEPMASS=382.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(4-hydroxyquinazolin-2-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-2-26-18(25)12-7-9-13(10-8-12)20-16(23)11-27-19-21-15-6-4-3-5-14(15)17(24)22-19/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22,24) INCHIAUX=ROGKXTQQYHQGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120976 SCANS=18541 57.975121 203906.0 85.888763 3299.0 92.050423 35537.0 92.377533 3419.0 94.029243 4465.0 102.034927 13133.0 105.045403 2987.0 107.037369 5485.0 116.037552 6726.0 117.045708 67680.0 118.43116 2723.0 135.032486 191928.0 136.040237 50419.0 145.04068 281888.0 160.051422 22009.0 161.035645 120925.0 162.001923 3595.0 164.071716 179131.0 164.087372 6014.0 176.005463 12993.0 177.012802 288082.0 189.012863 400453.0 189.06694 305706.0 190.022079 3252.0 190.03801 25055.0 191.028458 123034.0 209.024918 5191.0 210.06752 2870.0 217.007614 650476.0 236.082733 223760.0 238.062302 19688.0 280.072571 295005.0 308.103973 1464911.0 382.086731 151984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120977 PEPMASS=406.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(4-hydroxyquinazolin-2-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C19H17N3O4S/c1-2-26-18(25)12-7-9-13(10-8-12)20-16(23)11-27-19-21-15-6-4-3-5-14(15)17(24)22-19/h3-10H,2,11H2,1H3,(H,20,23)(H,21,22,24) INCHIAUX=ROGKXTQQYHQGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120977 SCANS=18542 66.735382 2412.0 71.132713 2576.0 75.642883 2350.0 104.274559 3711.0 149.227783 2249.0 157.706619 2452.0 160.474716 3009.0 193.969467 2602.0 215.024399 5053.0 241.00386 29617.0 242.842194 2968.0 378.052429 3810.0 406.08252 1232186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120978 PEPMASS=231.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=20554-84-1 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21 INCHI=InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 INCHIAUX=KTEXNACQROZXEV-PVLRGYAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120978 SCANS=18543 53.002838 3073.0 53.039131 20047.0 55.018299 14244.0 55.054741 36959.0 56.059292 3946.0 57.03389 5262.0 57.070412 3154.0 58.06559 4297.0 59.04945 6517.0 65.03904 16251.0 67.018211 3564.0 67.054611 118150.0 68.738922 2647.0 69.03392 23175.0 69.070229 52052.0 71.049583 14463.0 73.02932 3066.0 75.806122 2814.0 79.054527 179348.0 81.033836 34598.0 81.07016 389717.0 83.04937 6137.0 83.085762 6148.0 85.064934 5912.0 87.044197 3204.0 91.054367 375857.0 93.033813 3916.0 93.070007 237591.0 95.049217 34766.0 95.085609 149085.0 97.064827 15427.0 99.044319 4042.0 103.038513 2915.0 103.054138 50620.0 105.069862 534766.0 105.707207 3293.0 107.049271 27216.0 107.085579 127499.0 109.028374 46470.0 109.064781 42249.0 109.100929 28414.0 110.886383 3057.0 111.080597 4453.0 115.054199 245800.0 116.06205 21219.0 116.753754 3069.0 117.069839 261406.0 119.049477 24987.0 119.085587 243119.0 121.06485 58591.0 121.101173 64447.0 123.044449 6587.0 123.080772 23741.0 125.059578 4474.0 128.051056 4290.0 128.053955 4316.0 128.061981 213566.0 129.069809 378761.0 130.077774 82243.0 131.049561 5949.0 131.085495 491914.0 132.093658 36225.0 133.064957 56002.0 133.101166 130749.0 135.044144 20076.0 135.080429 24375.0 137.059723 32503.0 137.932602 3267.0 141.069626 52259.0 142.077744 182472.0 143.085526 721358.0 144.093307 62142.0 145.065079 33989.0 145.101135 489485.0 146.072769 5503.0 146.109009 63544.0 147.080322 96067.0 147.116562 24494.0 149.060181 31501.0 149.096222 4253.0 149.132706 5699.0 151.075409 86578.0 152.061981 29340.0 153.069794 128952.0 154.077789 19320.0 155.061066 5483.0 155.085358 140848.0 156.093231 94935.0 157.064743 64110.0 157.101135 396620.0 158.072845 11654.0 158.108765 6130.0 159.080704 61081.0 159.116714 281256.0 160.088776 6651.0 161.05983 48394.0 161.09613 94774.0 161.132126 22755.0 163.075241 21024.0 165.069992 53058.0 167.085907 19982.0 168.093842 12212.0 169.065277 6952.0 169.101105 36560.0 170.07283 32762.0 170.108658 105956.0 171.055161 4058.0 171.080475 148831.0 171.116531 101602.0 172.088348 7081.0 173.096085 147928.0 173.132309 4215.0 175.075226 193705.0 175.111511 53517.0 175.148132 16342.0 177.091492 7384.0 177.127655 5139.0 179.08606 5456.0 180.093353 53259.0 181.06459 45057.0 183.080673 12768.0 183.116516 27646.0 184.088531 7001.0 185.096298 127236.0 185.132401 920571.0 187.112244 23314.0 187.147736 37961.0 189.090744 108771.0 189.127136 81050.0 195.116638 107371.0 198.104126 25678.0 199.075348 19844.0 203.107468 101225.0 203.142563 159496.0 213.090775 18611.0 213.127182 238407.0 231.137726 1438521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120979 PEPMASS=271.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=20554-84-1 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21 INCHI=InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1 INCHIAUX=KTEXNACQROZXEV-PVLRGYAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120979 SCANS=18544 65.811607 1997.0 71.485329 2196.0 82.393227 3054.0 102.156708 2822.0 104.272552 2564.0 153.774979 2260.0 172.144501 2471.0 227.141113 4390.0 245.393021 2674.0 247.893631 3186.0 271.130646 628800.0 289.142456 10105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120980 PEPMASS=349.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-8-chloro-5-oxo-4-phenyl-4H-pyrano[2,3-b]chromene-3-carbonitrile, chlor ide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2oc3cc(Cl)ccc3c(=O)c2C1c1ccccc1 INCHI=InChI=1S/C19H11ClN2O3/c20-11-6-7-12-14(8-11)24-19-16(17(12)23)15(10-4-2-1-3-5-10)13(9-21)18(22)25-19/h1-8,15H,22H2 INCHIAUX=ZIVLQBGWHQHVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120980 SCANS=18545 61.293171 3062.0 64.877052 3826.0 64.977432 15678.0 65.014107 9344529.0 65.151756 5409.0 66.753288 3253.0 92.391083 3728.0 118.669128 3656.0 121.696022 2738.0 209.196381 7286.0 216.990173 3166.0 221.994125 4137.0 228.998825 4786.0 297.430969 3267.0 328.98172 5041.0 341.138092 3045.0 348.975525 6075.0 349.028961 46128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120981 PEPMASS=351.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-8-chloro-5-oxo-4-phenyl-4H-pyrano[2,3-b]chromene-3-carbonitrile, chlor ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2oc3cc(Cl)ccc3c(=O)c2C1c1ccccc1 INCHI=InChI=1S/C19H11ClN2O3/c20-11-6-7-12-14(8-11)24-19-16(17(12)23)15(10-4-2-1-3-5-10)13(9-21)18(22)25-19/h1-8,15H,22H2 INCHIAUX=ZIVLQBGWHQHVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120981 SCANS=18546 53.039101 5886.0 64.018593 4874.0 65.039146 17572.0 65.516983 3077.0 67.991814 2929.0 77.34951 3052.0 89.038834 4053.0 92.013046 3620.0 93.033813 6510.0 95.049263 5999.0 101.038689 2984.0 105.069763 3176.0 113.038834 3229.0 119.023811 51140.0 120.044472 7370.0 121.028397 1064827.0 121.395508 3440.0 128.049591 13308.0 135.080688 3861.0 140.049316 158740.0 145.003357 18490.0 146.059723 3084.0 152.049088 30931.0 152.733917 3133.0 155.060547 24414.0 156.044205 45794.0 163.01355 62871.0 167.060364 3524.0 168.044189 38770.0 171.05545 14029.0 181.0242 18846.0 183.055359 14202.0 184.039536 42083.0 191.033569 49513.0 195.05542 24689.0 196.039261 19834.0 211.050385 45713.0 212.033981 53265.0 221.058975 4788.0 225.457504 3647.0 239.044876 4529863.0 249.054306 490531.0 250.062912 4783.0 272.070557 24459.0 282.031555 4424.0 285.031982 22351.0 286.05011 4151.0 313.060577 43358.0 315.071808 3646.0 328.471283 3078.0 351.053375 141946.0 351.2276 3475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120982 PEPMASS=373.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-8-chloro-5-oxo-4-phenyl-4H-pyrano[2,3-b]chromene-3-carbonitrile, chlor ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2oc3cc(Cl)ccc3c(=O)c2C1c1ccccc1 INCHI=InChI=1S/C19H11ClN2O3/c20-11-6-7-12-14(8-11)24-19-16(17(12)23)15(10-4-2-1-3-5-10)13(9-21)18(22)25-19/h1-8,15H,22H2 INCHIAUX=ZIVLQBGWHQHVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120982 SCANS=18547 54.79483 2660.0 57.270939 2265.0 62.86261 2010.0 68.023117 2211.0 77.443993 2352.0 82.396843 2384.0 90.97657 5173.0 103.035103 2621.0 130.076996 2162.0 140.238571 2204.0 157.9673 2736.0 185.396637 2595.0 200.841721 2410.0 203.419495 2985.0 330.29538 2596.0 373.034576 93818.0 378.161804 2410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120983 PEPMASS=385.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-8-chloro-5-oxo-4-phenyl-4H-pyrano[2,3-b]chromene-3-carbonitrile, chlor ide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2oc3cc(Cl)ccc3c(=O)c2C1c1ccccc1 INCHI=InChI=1S/C19H11ClN2O3/c20-11-6-7-12-14(8-11)24-19-16(17(12)23)15(10-4-2-1-3-5-10)13(9-21)18(22)25-19/h1-8,15H,22H2 INCHIAUX=ZIVLQBGWHQHVTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120983 SCANS=18548 56.900681 2262.0 62.12529 2778.0 65.01413 283100.0 68.995537 3991.0 81.204552 2619.0 86.986504 3199.0 112.985786 324814.0 136.234528 2955.0 150.366577 2420.0 180.899719 2959.0 180.973343 60331.0 192.989487 2498.0 198.34935 2358.0 208.763306 5510.0 232.74263 2428.0 248.960556 47724.0 254.986862 4266.0 278.984619 4639.0 316.948181 2728.0 320.979858 3103.0 349.039337 14289.0 375.421082 2576.0 384.983734 11079.0 387.294159 2744.0 415.814148 2579.0 426.105255 2971.0 454.809265 2870.0 479.264618 2927.0 494.793152 2487.0 641.676392 2683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120984 PEPMASS=279.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N--Benzoyl-L-arginine, 99% CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1 INCHIAUX=RSYYQCDERUOEFI-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120984 SCANS=18549 50.015732 7069.0 51.023571 14974.0 53.039051 32430.0 55.054779 13342.0 60.056049 85445.0 68.049782 6682.0 70.06546 1619864.0 71.049469 242605.0 72.055847 14596.0 72.081093 291331.0 74.314049 3042.0 77.038559 33796.0 79.054604 36567.0 79.458893 3996.0 81.033783 16884.0 85.07621 8012.0 88.076019 3309.0 95.049309 73689.0 95.060173 90520.0 95.066322 5641.0 97.075989 127025.0 98.060043 44825.0 99.043999 5161.0 101.781403 3307.0 104.049438 96139.0 105.033417 6496252.0 112.086807 235949.0 113.070801 160306.0 114.054703 15071.0 114.102509 93524.0 115.086372 43389.0 116.07058 34320.0 122.059914 297473.0 130.065201 3728.0 130.097427 87107.0 134.05983 35506.0 141.065643 6376.0 149.02327 6426.0 157.108002 5864.0 158.094589 4464.0 159.076355 39923.0 173.107224 92951.0 174.091187 109913.0 175.122589 38007.0 176.10672 146915.0 192.100021 5658.0 201.102097 78195.0 202.08757 4636.0 216.112503 35579.0 219.112625 286948.0 220.096481 397009.0 237.123154 12270.0 243.788437 3363.0 244.108551 5688.0 245.09169 5800.0 259.122467 4037.0 261.134308 50076.0 262.118103 422039.0 279.144745 4200977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120985 PEPMASS=277.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N--Benzoyl-L-arginine, 99% CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(N=C(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m0/s1 INCHIAUX=RSYYQCDERUOEFI-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120985 SCANS=18550 52.55423 2134.0 58.040722 35533.0 66.737328 2101.0 69.072311 2250.0 73.948189 2591.0 82.393387 3003.0 83.061348 47957.0 85.07692 18653.0 87.87207 2841.0 92.372269 3329.0 93.034477 3333.0 113.072159 2719.0 120.045578 77206.0 136.205566 2923.0 180.517395 2733.0 191.118973 316159.0 216.113419 11929.0 217.098022 12985.0 233.140701 14261.0 235.108795 183959.0 260.102631 16074.0 277.130524 522027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120986 PEPMASS=321.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(2-thienyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccs1 INCHI=InChI=1S/C17H10N2O3S/c18-8-10-13(12-6-3-7-23-12)14-15(22-16(10)19)9-4-1-2-5-11(9)21-17(14)20/h1-7,13H,19H2 INCHIAUX=XQLJKVUBWFWJHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120986 SCANS=18551 50.837521 2049.0 50.983471 3010.0 51.81966 2205.0 53.77985 2351.0 65.014153 1352834.0 65.049477 3285.0 82.414803 2729.0 92.397057 3115.0 92.995842 2465.0 116.928902 8659.0 118.675583 3196.0 119.890717 2037.0 123.728142 2253.0 136.236389 2717.0 146.960464 3836.0 158.006027 2309.0 169.419861 2630.0 174.956741 3272.0 192.990051 2759.0 204.989426 2813.0 216.989456 2993.0 254.987808 9755.0 320.980286 11122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120987 PEPMASS=323.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(2-thienyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccs1 INCHI=InChI=1S/C17H10N2O3S/c18-8-10-13(12-6-3-7-23-12)14-15(22-16(10)19)9-4-1-2-5-11(9)21-17(14)20/h1-7,13H,19H2 INCHIAUX=XQLJKVUBWFWJHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120987 SCANS=18552 53.03915 7064.0 65.038673 4435.0 95.048866 17058.0 99.585907 2330.0 104.288933 2403.0 109.010353 18013.0 110.989708 3490.0 111.04351 2347.0 113.332977 2634.0 119.023117 4120.0 121.028343 238608.0 126.777344 2938.0 128.061615 16505.0 136.21315 2274.0 137.005524 107814.0 139.038986 3659.0 140.049103 14461.0 141.069275 3297.0 146.0056 15326.0 151.003128 2690.0 152.048431 3282.0 156.043335 2939.0 161.041794 73817.0 163.012726 3895.0 165.069382 10597.0 173.017334 4160.0 173.041306 29575.0 176.016708 10420.0 181.024643 3736.0 184.03511 12606.0 185.042068 8932.0 187.021881 3981.0 189.036697 133583.0 191.033569 45165.0 201.013245 17893.0 201.037445 17040.0 203.027664 4700.0 204.081268 3536.0 208.033859 3197.0 211.019806 6023.0 212.032913 3872.0 213.054138 16811.0 214.049774 5505.0 219.0681 2691.0 220.075439 5518.0 224.049072 4330.0 229.007599 8697.0 229.031326 116611.0 239.044785 668263.0 246.056778 3327.0 247.016785 72936.0 247.061813 3035.0 248.070404 88387.0 257.026276 406307.0 280.041382 21911.0 296.036896 20598.0 305.037262 34039.0 306.019379 4415.0 322.034821 5804.0 323.04776 142042.0 323.181091 3602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120988 PEPMASS=345.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(2-thienyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccs1 INCHI=InChI=1S/C17H10N2O3S/c18-8-10-13(12-6-3-7-23-12)14-15(22-16(10)19)9-4-1-2-5-11(9)21-17(14)20/h1-7,13H,19H2 INCHIAUX=XQLJKVUBWFWJHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120988 SCANS=18553 50.228882 2437.0 57.400589 3139.0 68.133957 2311.0 72.674477 2364.0 99.609367 2083.0 104.292923 2621.0 110.832031 2167.0 122.748466 2550.0 157.978104 2567.0 164.341736 2193.0 185.49762 2388.0 207.754929 2425.0 248.949051 2226.0 261.179413 2144.0 345.030029 62630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120989 PEPMASS=357.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-5-oxo-4-(2-thienyl)-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccs1 INCHI=InChI=1S/C17H10N2O3S/c18-8-10-13(12-6-3-7-23-12)14-15(22-16(10)19)9-4-1-2-5-11(9)21-17(14)20/h1-7,13H,19H2 INCHIAUX=XQLJKVUBWFWJHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120989 SCANS=18554 51.213558 2137.0 60.54538 2027.0 65.014061 180595.0 65.446358 2269.0 66.751877 3516.0 73.962807 3228.0 77.454697 2099.0 82.409416 2331.0 85.434967 2328.0 92.995621 27201.0 120.420792 2085.0 130.992752 2593.0 146.988037 2468.0 154.992722 3238.0 202.338989 2675.0 240.033279 2721.0 242.985443 4201.0 266.985992 4354.0 270.980377 7463.0 292.982361 30334.0 316.981415 3536.0 336.983948 2917.0 356.982086 5649.0 357.229584 2892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120990 PEPMASS=347.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[(1E)-2-(2-chlorophenyl)-1-azavinyl]amino}-7-ethyl-3-methyl-1,3,7-trihydrop urine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(NN=Cc2ccccc2Cl)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C15H15ClN6O2/c1-3-22-11-12(21(2)15(24)19-13(11)23)18-14(22)20-17-8-9-6-4-5-7-10(9)16/h4-8H,3H2,1-2H3,(H,18,20)(H,19,23,24)/b17-8+ INCHIAUX=LSRPMNWNNUJAQZ-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120990 SCANS=18555 54.034382 7312.0 54.058338 3104.0 56.05022 3499.0 56.687801 2697.0 57.0452 64719.0 61.251411 2928.0 68.037292 7567.0 68.049911 16290.0 69.045158 29052.0 70.028954 4892.0 70.040413 6969.0 71.407593 3212.0 74.874397 2710.0 81.044861 40843.0 82.028999 12043.0 82.040466 14791.0 83.024429 5417.0 83.047928 3281.0 83.060669 3853.0 84.044838 3832.0 84.055771 12075.0 93.04509 12346.0 94.039978 14467.0 95.060432 512041.0 96.044922 4222.0 96.055649 82809.0 97.039597 5555.0 99.70739 3714.0 100.747337 2727.0 102.784363 2955.0 104.27874 3738.0 106.040009 3673.0 107.048111 4215.0 108.055496 33029.0 109.039658 71082.0 109.050926 72863.0 110.058571 45932.0 110.071419 13127.0 111.066406 14871.0 113.015251 24575.0 116.046257 2666.0 118.644737 3681.0 120.055473 59837.0 122.071327 26788.0 123.055206 675433.0 124.050323 14466.0 125.034843 17500.0 125.045937 15930.0 126.065727 3425.0 135.065903 5286.0 136.061951 19527.0 137.082077 216752.0 138.029892 12682.0 138.053696 128052.0 138.065765 15562.0 138.077805 17644.0 138.090332 12281.0 139.061218 4708.0 139.096771 4412.0 139.311783 3066.0 140.026062 715483.0 141.053345 12604.0 141.065643 179748.0 148.050934 19880.0 151.06102 7177.0 152.045319 22024.0 155.055756 4941.0 156.063812 54734.0 156.07634 3365.0 157.958923 3726.0 157.97464 2884.0 164.069366 5485.0 164.093277 39562.0 165.07695 364340.0 166.060135 5215.0 167.056305 52718.0 180.051407 118756.0 180.068314 5810.0 181.059128 894056.0 182.066772 60177.0 190.072006 22539.0 191.056427 6567.0 194.067047 75826.0 208.082748 3087609.0 209.090424 140640.0 210.097519 7072.0 234.989395 3016.0 303.115417 3691.0 347.101166 520984.0 511.179871 3669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120991 PEPMASS=345.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[(1E)-2-(2-chlorophenyl)-1-azavinyl]amino}-7-ethyl-3-methyl-1,3,7-trihydrop urine-2,6-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(NN=Cc2ccccc2Cl)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C15H15ClN6O2/c1-3-22-11-12(21(2)15(24)19-13(11)23)18-14(22)20-17-8-9-6-4-5-7-10(9)16/h4-8H,3H2,1-2H3,(H,18,20)(H,19,23,24)/b17-8+ INCHIAUX=LSRPMNWNNUJAQZ-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120991 SCANS=18556 66.009209 4648.0 66.747772 3140.0 70.129013 2613.0 72.081444 2784.0 82.406326 2570.0 93.020447 13843.0 101.794617 2630.0 107.036133 6331.0 117.674988 2599.0 118.992477 3604.0 121.015419 41455.0 122.023354 23169.0 122.035912 13812.0 142.040619 22585.0 150.018372 11888.0 151.006912 12272.0 164.02153 13272.0 165.041733 979723.0 179.04483 139671.0 180.052521 100299.0 189.804977 2728.0 190.300156 2350.0 192.052643 5370.0 193.073288 21401.0 205.048004 4189.0 208.083893 16825.0 212.094269 3569.0 237.064316 5004.0 238.109039 3391.0 272.033447 4039.0 279.064789 3072.0 280.982025 22911.0 281.08017 14762.0 288.042358 4169.0 309.111084 15833.0 315.040192 82092.0 345.087128 1083163.0 437.986908 2657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120992 PEPMASS=374.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}methyl)benzenecarbonitri le CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(C#N)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H23N3O2/c1-17-5-6-21-20(13-23(27)28-22(21)11-17)16-26-9-7-25(8-10-26)15-19-4-2-3-18(12-19)14-24/h2-6,11-13H,7-10,15-16H2,1H3 INCHIAUX=IDIYRJXTCMCSCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120992 SCANS=18557 51.877399 3163.0 56.049992 206533.0 56.971951 3267.0 57.057781 38715.0 58.065578 56699.0 63.023449 5104.0 68.049843 75572.0 69.045219 27319.0 70.065498 113363.0 71.060867 38981.0 71.073227 19963.0 72.081169 7704.0 79.054817 5701.0 80.049606 8145.0 81.057838 5815.0 82.052773 7739.0 82.065262 5492.0 83.060631 494633.0 84.068367 122917.0 85.076263 277263.0 89.038712 204090.0 89.044991 7369.0 91.054398 88015.0 97.076103 1691271.0 98.083931 35851.0 99.091743 42083.0 103.054321 15717.0 105.070038 37310.0 107.04879 7680.0 115.054153 73174.0 116.049477 3413145.0 117.069778 150411.0 117.079117 5916.0 119.085617 47298.0 121.064713 19403.0 122.072899 27571.0 128.061981 33012.0 129.057373 47832.0 129.069733 74239.0 130.065475 56504.0 131.085556 146194.0 132.056595 15258.0 133.064575 19957.0 134.059875 20084.0 141.068909 4188.0 142.065048 16763.0 143.060776 56557.0 143.085617 19747.0 144.056885 6281.0 144.068497 6328.0 144.080658 6116.0 145.064774 1484015.0 145.075851 96795.0 146.072144 62048.0 146.08374 6511.0 147.080368 191433.0 154.064178 5083.0 155.06041 16549.0 156.068008 17292.0 157.06424 54340.0 157.076096 111968.0 157.089935 7989.0 158.072464 20974.0 158.096664 7674.0 159.0802 264393.0 159.092072 2099514.0 160.052048 75758.0 160.075836 23816.0 160.112045 24758.0 161.059692 238135.0 162.091415 38870.0 163.09906 176325.0 169.075806 16118.0 170.09668 17279.0 171.092422 126810.0 172.051453 24960.0 172.087418 17906.0 172.112427 15754.0 173.059601 158916.0 173.082825 55850.0 173.108307 4865.0 174.067459 128938.0 174.091202 79699.0 175.075287 122119.0 184.112061 6600.0 185.059677 6461.0 186.053253 16678.0 186.06929 10976.0 186.089432 32876.0 187.075211 47858.0 187.098724 17027.0 188.071869 34050.0 188.106857 631670.0 198.103683 66578.0 199.077957 4877.0 199.110321 54219.0 200.07196 31044.0 200.118668 134860.0 201.07811 44922.0 201.126129 28765.0 202.085785 63737.0 202.131744 12653.0 203.093964 98868.0 204.10257 4622.0 212.070877 5868.0 212.118256 9482.0 213.07724 5046.0 214.086105 99821.0 214.134842 14976.0 215.093826 17238.0 215.117203 5990.0 216.101791 2445767.0 217.109512 4582.0 226.084732 4822.0 228.102173 31210.0 229.133194 39038.0 230.116425 17265.0 230.139969 5822.0 257.127625 30813.0 258.135986 360197.0 268.479584 4570.0 346.190857 152547.0 374.185791 6907839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120993 PEPMASS=396.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazinyl}methyl)benzenecarbonitri le CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(CN3CCN(Cc4cccc(C#N)c4)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C23H23N3O2/c1-17-5-6-21-20(13-23(27)28-22(21)11-17)16-26-9-7-25(8-10-26)15-19-4-2-3-18(12-19)14-24/h2-6,11-13H,7-10,15-16H2,1H3 INCHIAUX=IDIYRJXTCMCSCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120993 SCANS=18558 73.958763 2854.0 82.405472 3221.0 92.385567 3937.0 197.057388 3338.0 396.16803 2295194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120994 PEPMASS=388.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)(1Z,3Z)-2-methyl-1-azabuta-1,3-dienyl)( 5-bromo(3-pyridyl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=Cc1ccc2c(c1)OCO2)=NN=C(O)c1cncc(Br)c1 INCHI=InChI=1S/C17H14BrN3O3/c1-11(20-21-17(22)13-7-14(18)9-19-8-13)2-3-12-4-5-15-16(6-12)24-10-23-15/h2-9H,10H2,1H3,(H,21,22)/b3-2-,20-11- INCHIAUX=YNVBKOWJWYYDBW-FJSDGOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120994 SCANS=18559 50.015831 21224.0 62.01543 20285.0 63.023121 165386.0 65.038887 158324.0 65.041679 11144.0 73.988457 15367.0 76.018158 134810.0 78.033951 87719.0 79.041946 146017.0 79.049088 23276.0 79.054382 646868.0 80.049278 19715.0 81.021263 13425.0 81.044937 11832.0 82.02877 86336.0 82.439598 12918.0 83.036797 19333.0 89.038643 8202060.0 91.054222 754305.0 91.060783 24642.0 92.036819 63401.0 92.424294 14171.0 93.033432 20785.0 95.049217 17088.0 96.044357 342847.0 102.046677 28312.0 103.054031 782026.0 104.049538 14998.0 104.332977 12683.0 104.933289 58384.0 105.033974 22093.0 105.928391 23500.0 106.06498 521469.0 107.048897 62676.0 111.031242 393048.0 115.054077 6699621.0 117.033287 2824451.0 117.05706 121826.0 117.069473 188884.0 118.06488 28994.0 119.023918 59473.0 119.048782 62684.0 120.031548 309270.0 126.527061 12576.0 128.93338 50701.0 130.06488 1380913.0 131.049332 103511.0 131.061371 16683.0 131.072601 227156.0 132.080551 553939.0 132.928329 18830.0 133.051849 15248.0 134.059799 819680.0 135.043839 765445.0 137.034439 375203.0 142.065094 23548.0 143.048935 5641304.0 145.075317 145588.0 145.959351 25443.0 146.059418 52164.0 147.043808 7266437.0 148.075897 16670.0 152.021347 124417.0 155.944031 3930529.0 157.959732 6568529.0 158.059952 472643.0 159.067337 15133.0 160.075272 299015.0 161.05925 25463.0 162.054077 16158.0 172.038071 56279.0 172.053207 18089.0 173.059464 20188782.0 173.954529 3024039.0 174.054428 194462.0 176.070526 13786.0 182.954361 285747.0 183.938919 8718692.0 184.075165 24585.0 185.954453 321255.0 186.054321 28593.0 187.06279 19141.0 188.070175 2478116.0 188.941467 391917.0 190.049576 23793.0 190.085403 16333.0 193.047775 17640.0 196.97052 530403.0 197.966446 139559.0 198.94989 546146.0 200.965424 249431.0 201.949783 66870.0 203.08107 389238.0 212.965668 16230.0 214.969818 14684.0 215.975876 197580.0 226.943787 20819.0 231.075623 123949.0 239.97612 962453.0 265.991638 1742632.0 367.186249 14228.0 388.027832 5396862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120995 PEPMASS=386.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)(1Z,3Z)-2-methyl-1-azabuta-1,3-dienyl)( 5-bromo(3-pyridyl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=Cc1ccc2c(c1)OCO2)=NN=C(O)c1cncc(Br)c1 INCHI=InChI=1S/C17H14BrN3O3/c1-11(20-21-17(22)13-7-14(18)9-19-8-13)2-3-12-4-5-15-16(6-12)24-10-23-15/h2-9H,10H2,1H3,(H,21,22)/b3-2-,20-11- INCHIAUX=YNVBKOWJWYYDBW-FJSDGOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120995 SCANS=18560 52.765591 2529.0 56.205879 2445.0 78.918617 903816.0 79.109642 2136.0 79.573502 2238.0 81.045563 10003.0 91.018707 2723.0 92.201027 2528.0 106.291489 2218.0 112.985687 5988.0 119.050133 37259.0 130.042358 14250.0 143.050598 6052.0 144.046646 8337.0 145.066223 3578.0 147.082977 2498.0 155.945648 10200.0 158.061081 5516.0 160.077316 4929.0 173.073532 3504.0 198.951599 11035.0 199.051727 4120.0 200.057617 3657.0 201.067184 13805.0 229.060822 26430.0 314.547668 2539.0 337.994812 4081.0 368.004089 16505.0 384.657867 2969.0 386.014832 512344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120996 PEPMASS=410.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)(1Z,3Z)-2-methyl-1-azabuta-1,3-dienyl)( 5-bromo(3-pyridyl))carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=Cc1ccc2c(c1)OCO2)=NN=C(O)c1cncc(Br)c1 INCHI=InChI=1S/C17H14BrN3O3/c1-11(20-21-17(22)13-7-14(18)9-19-8-13)2-3-12-4-5-15-16(6-12)24-10-23-15/h2-9H,10H2,1H3,(H,21,22)/b3-2-,20-11- INCHIAUX=YNVBKOWJWYYDBW-FJSDGOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120996 SCANS=18561 60.082329 2303.0 60.560089 2279.0 66.768387 2108.0 77.798927 2698.0 109.380882 2263.0 152.97847 2461.0 158.030289 2565.0 216.11528 3104.0 244.817474 2408.0 410.009949 802718.0 428.018677 4208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120997 PEPMASS=589.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=10-Deacetylbaccatin III (ex taxus baccata) CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C INCHI=InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3 INCHIAUX=YWLXLRUDGLRYDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120997 SCANS=18562 59.013359 13063.0 62.021759 2853.0 63.07333 3019.0 82.391113 2922.0 85.029266 4252.0 93.034439 16108.0 97.029533 3786.0 98.477654 3046.0 108.021637 5839.0 111.045212 3557.0 112.451309 3018.0 112.985542 26972.0 121.029503 1119346.0 137.061081 3802.0 163.076248 2776.0 166.445343 2900.0 187.832321 2749.0 211.01474 6315.0 248.960373 18579.0 281.138855 3173.0 313.143829 3433.0 316.946869 3708.0 349.165588 3152.0 361.167297 4120.0 391.176453 169192.0 421.187439 4365.0 543.222412 20128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120998 PEPMASS=545.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Deacetylbaccatin III (ex taxus baccata) CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C INCHI=InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3 INCHIAUX=YWLXLRUDGLRYDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120998 SCANS=18563 50.015621 18493.0 51.023499 21896.0 52.656071 3497.0 53.039089 76523.0 55.018349 33560.0 55.054661 48650.0 57.033821 20085.0 57.07029 9962.0 58.973751 3628.0 59.049591 17775.0 61.028751 6747.0 65.038979 27377.0 67.054604 197734.0 67.058708 6946.0 69.033836 77996.0 69.070137 50170.0 69.121986 3758.0 71.013184 9446.0 71.049507 50319.0 77.038971 23651.0 78.398048 3525.0 79.054497 198888.0 81.033684 77968.0 81.070107 160458.0 83.012917 8588.0 83.049316 66250.0 83.085808 54902.0 84.048347 4253.0 85.028587 44200.0 85.064743 6353.0 91.054329 347875.0 93.069946 438322.0 95.049179 168884.0 95.085548 188948.0 95.092163 7948.0 97.028503 23909.0 97.064827 37681.0 97.101288 8190.0 99.044243 60018.0 103.054108 76676.0 104.273857 4759.0 105.03347 1730622.0 105.069809 531947.0 107.04908 63989.0 107.085403 163298.0 108.056717 5700.0 109.028427 8141.0 109.064751 207935.0 109.101112 68923.0 111.044113 30958.0 111.080383 109608.0 113.096283 17361.0 115.054047 53714.0 116.062134 18977.0 117.06971 106058.0 119.049156 66705.0 119.085457 193431.0 121.064743 275750.0 121.101181 178094.0 121.110741 7966.0 122.072441 7185.0 123.044006 75429.0 123.080338 175911.0 123.116592 22685.0 125.059303 48716.0 125.096283 19910.0 127.074501 5529.0 128.061935 57792.0 128.889984 3843.0 129.069687 92778.0 130.077682 21299.0 131.048981 15776.0 131.08548 178730.0 132.056808 6237.0 133.064819 329061.0 133.075623 14159.0 133.101135 199494.0 135.044098 41440.0 135.080368 116859.0 135.117004 28335.0 137.059998 71980.0 137.096069 142655.0 139.038818 5838.0 139.07515 43107.0 139.11203 9107.0 141.06987 64936.0 141.091019 25257.0 142.07756 67667.0 143.085434 133420.0 143.098404 4688.0 144.057129 9481.0 144.092865 14937.0 145.064621 96972.0 145.101044 101316.0 146.07254 15591.0 147.044312 22900.0 147.080444 132710.0 147.116806 18264.0 149.059769 148257.0 149.096069 139434.0 151.075302 101386.0 151.11174 51967.0 152.061691 15065.0 152.083542 4378.0 153.056168 4872.0 153.069931 40486.0 153.090729 19603.0 154.077835 33502.0 155.08548 113131.0 156.093338 56188.0 157.064362 31109.0 157.101028 104842.0 158.072586 27907.0 158.109192 7661.0 159.04422 5436.0 159.080261 171221.0 159.116364 59827.0 160.088882 13434.0 161.059937 65393.0 161.095932 119685.0 161.111038 4634.0 161.132401 8293.0 162.067932 5703.0 163.038635 31035.0 163.0755 41484.0 163.111755 25607.0 165.054733 16788.0 165.070053 79651.0 165.090851 53597.0 166.077637 43738.0 167.070404 39023.0 167.085739 66479.0 167.106766 19620.0 168.093643 52255.0 169.065231 17845.0 169.100906 108948.0 169.116272 6444.0 170.07283 6646.0 170.108826 31051.0 171.080322 89954.0 171.116531 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226.13591 4803.0 227.070862 7271.0 227.106552 48094.0 227.143326 26239.0 229.085342 6209.0 229.122375 61692.0 229.157913 13791.0 230.108871 19775.0 231.100754 8914.0 231.138077 17133.0 233.096954 33642.0 233.117294 6753.0 235.11203 6528.0 235.148224 56951.0 236.119385 6733.0 237.091248 8257.0 237.127411 54305.0 237.16478 5400.0 238.136368 17837.0 239.106674 56054.0 239.14267 76111.0 241.0867 28990.0 241.122375 64449.0 241.157013 8301.0 242.093506 5264.0 243.102097 21233.0 243.137177 29202.0 243.175537 6258.0 245.11705 18236.0 247.133865 21384.0 248.119186 31740.0 249.127502 18249.0 251.107208 32865.0 251.143036 25156.0 253.123627 17943.0 253.158768 97541.0 255.105057 6224.0 255.137985 40436.0 255.169479 7824.0 256.109467 4647.0 257.117615 27705.0 257.153687 44460.0 259.133301 23070.0 263.143982 74004.0 265.121338 22826.0 266.130707 9757.0 267.101898 30117.0 267.137939 53681.0 269.11731 42919.0 269.152649 18669.0 271.0979 6308.0 271.133148 21459.0 271.169525 66953.0 273.115021 4771.0 273.150787 6968.0 275.162506 6486.0 276.114471 7091.0 279.137726 8812.0 281.153503 193939.0 283.134186 41544.0 283.16806 7398.0 285.112152 39107.0 285.148712 51842.0 287.128143 27019.0 289.145294 13888.0 289.179474 6007.0 291.136932 44242.0 297.148285 23289.0 299.163971 192844.0 301.143158 22295.0 303.122375 9039.0 303.158447 15000.0 309.147888 175115.0 309.186951 7707.0 315.159393 8993.0 317.174042 51648.0 319.152435 5490.0 327.158478 369685.0 345.169098 283052.0 363.179504 255595.0 369.17453 5407.0 387.179443 35206.0 443.315125 4194.0 449.194763 9793.0 509.217163 4783.0 527.229553 9709.0 545.236389 19901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010120999 PEPMASS=527.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Deacetylbaccatin III (ex taxus baccata) CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C INCHI=InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3 INCHIAUX=YWLXLRUDGLRYDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010120999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010120999 SCANS=18564 50.015591 6113.0 51.023449 33890.0 53.039082 144259.0 55.01833 16363.0 55.054741 20563.0 57.033901 14112.0 59.04948 14134.0 65.03907 15631.0 67.054604 78444.0 69.033943 32994.0 69.070236 16733.0 71.049477 4109.0 73.935493 3908.0 77.038902 18034.0 79.054543 93836.0 81.033783 49994.0 81.070221 71476.0 83.012833 5057.0 83.049263 23645.0 83.085732 7159.0 85.028427 33018.0 91.054314 139351.0 93.069962 172711.0 95.042747 7160.0 95.049171 117821.0 95.085587 75895.0 97.064827 8252.0 103.054283 21191.0 105.033478 1746057.0 105.069794 211288.0 107.049057 26310.0 107.085403 60353.0 109.056152 5727.0 109.064613 75273.0 109.101097 22565.0 111.044167 5836.0 111.080544 19414.0 115.054092 22769.0 117.069839 43584.0 119.048973 14205.0 119.085663 88437.0 121.064697 133247.0 121.101082 85862.0 123.044006 42983.0 123.070938 7183.0 123.080338 98913.0 125.059807 6473.0 128.061829 29017.0 129.06987 40236.0 130.077438 4722.0 131.049332 4365.0 131.085663 63553.0 133.064774 140731.0 133.101257 51197.0 135.044037 15861.0 135.080338 56161.0 135.117142 12393.0 137.059601 38008.0 137.095779 35264.0 139.075699 7833.0 139.112488 6110.0 141.070007 26968.0 141.092957 3284.0 142.077332 32682.0 143.085541 58805.0 144.056656 4444.0 144.093369 8319.0 145.064819 38362.0 145.101059 43045.0 146.072281 7454.0 147.043518 30678.0 147.08017 61015.0 147.11676 4199.0 149.059677 42534.0 149.096054 65286.0 151.075424 62506.0 151.111557 24821.0 153.070236 19179.0 154.07785 19732.0 155.085556 56532.0 156.093384 29178.0 157.065536 15565.0 157.100983 49462.0 158.072739 6145.0 158.109253 4553.0 159.080185 65331.0 159.116531 27859.0 160.087891 7102.0 161.059708 34049.0 161.096283 47881.0 163.039612 5375.0 163.074905 22199.0 163.112061 7269.0 165.05452 17086.0 165.070084 32382.0 165.09024 30775.0 166.077576 17441.0 167.070877 7453.0 167.085602 33995.0 167.105972 5775.0 168.093613 16880.0 169.064392 6583.0 169.101028 69845.0 170.109116 8236.0 171.080338 35436.0 171.116241 31486.0 172.088303 15118.0 173.059387 14002.0 173.096085 46710.0 173.132584 7563.0 175.075348 25432.0 175.111725 5762.0 177.090942 129756.0 178.077789 20148.0 179.069824 15861.0 179.085678 38761.0 179.106476 23948.0 180.093353 25384.0 180.112885 5595.0 181.064636 13218.0 181.101273 49931.0 181.120239 9136.0 182.072647 14783.0 182.109161 14712.0 183.08049 26847.0 183.100021 5291.0 183.116837 53976.0 184.088242 8114.0 185.059738 4568.0 185.0961 48157.0 185.132416 8108.0 185.355865 4435.0 186.103836 6854.0 187.075272 22027.0 187.111496 52969.0 189.091187 28413.0 189.125824 5177.0 190.078491 5171.0 191.086227 7167.0 191.105087 7266.0 192.093689 23313.0 193.084229 4192.0 193.102081 37822.0 194.108673 21802.0 195.083374 24189.0 195.117508 45277.0 196.088089 17999.0 196.124893 17652.0 197.096359 56762.0 197.132385 18634.0 198.103638 14800.0 199.075409 15603.0 199.111984 34609.0 201.090912 22255.0 201.127731 18197.0 203.106415 7737.0 205.10112 26062.0 205.122604 17328.0 206.108688 19574.0 207.064621 8200.0 207.099213 65624.0 207.118103 18452.0 207.451889 8776.0 207.474503 13142.0 208.087967 17290.0 209.096436 42252.0 209.132492 21420.0 210.104019 20424.0 210.140106 4622.0 211.075607 7558.0 211.111938 60577.0 211.147842 19396.0 212.120026 7904.0 213.090912 21926.0 213.126968 32081.0 214.097473 4680.0 214.13443 6422.0 215.105652 35773.0 215.142761 14322.0 217.122849 17826.0 220.124405 23568.0 221.095612 14842.0 221.132446 23965.0 222.10405 19663.0 223.111313 50601.0 223.149216 5243.0 224.119431 12404.0 225.090942 28710.0 225.127213 34498.0 225.163269 11896.0 226.098557 4206.0 227.10675 19573.0 227.142807 18187.0 229.122223 21722.0 229.158005 7761.0 230.109467 8500.0 231.138504 21902.0 233.095398 23159.0 234.104645 5629.0 235.111755 7836.0 235.147324 26572.0 236.119034 3774.0 237.087753 3797.0 237.127487 38150.0 238.134842 8649.0 239.106888 19513.0 239.142136 39433.0 241.123734 24459.0 241.155289 3330.0 243.102219 17287.0 243.137283 34517.0 247.110931 5375.0 248.119705 8611.0 249.126511 8517.0 251.106262 23145.0 251.142593 16192.0 252.11763 4861.0 253.087265 4097.0 253.122116 14200.0 253.158463 64235.0 255.138199 33728.0 257.118866 7759.0 257.1539 28185.0 259.133118 6729.0 263.142517 48985.0 265.122406 19736.0 267.105804 6950.0 267.136414 45339.0 269.117004 17537.0 269.154022 15264.0 271.135712 9681.0 271.168884 32049.0 279.136169 4509.0 281.153412 110428.0 283.133545 49914.0 283.168152 6298.0 285.116852 5160.0 285.147095 25799.0 291.138397 26138.0 297.147797 16766.0 299.163422 117163.0 301.143799 6501.0 303.158966 19128.0 303.378723 5003.0 309.147919 114565.0 317.174622 92240.0 327.158569 258828.0 341.286041 4005.0 345.169037 303452.0 387.178558 29371.0 405.191071 17195.0 449.195221 18558.0 509.217255 16090.0 527.225769 41983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121000 PEPMASS=543.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=10-Deacetylbaccatin III (ex taxus baccata) CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C INCHI=InChI=1S/C29H36O10/c1-14-17(31)12-29(36)24(38-25(35)16-9-7-6-8-10-16)22-27(5,23(34)21(33)20(14)26(29,3)4)18(32)11-19-28(22,13-37-19)39-15(2)30/h6-10,17-19,21-22,24,31-33,36H,11-13H2,1-5H3 INCHIAUX=YWLXLRUDGLRYDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121000 SCANS=18565 56.25132 3200.0 59.010139 5362.0 59.013371 141794.0 69.034172 13930.0 71.013458 5312.0 71.04985 5030.0 77.039436 4981.0 81.034073 5915.0 83.050133 4903.0 85.02916 6774.0 93.034576 82002.0 95.014214 5478.0 95.050133 4872.0 97.029457 15916.0 99.044952 13720.0 108.022087 36773.0 109.029633 7701.0 109.066147 4717.0 111.045303 20374.0 120.936256 4250.0 121.029663 4606729.0 121.846474 3304.0 123.045174 18389.0 125.024879 3052.0 129.321732 2954.0 135.045425 12654.0 135.080383 3735.0 137.060974 19782.0 139.040955 3496.0 139.076462 3342.0 149.060959 7955.0 149.09726 4043.0 151.076538 14108.0 153.055878 4663.0 163.077194 4776.0 165.055359 5970.0 165.092209 5488.0 175.040314 5490.0 175.077805 4155.0 179.071884 21355.0 190.063522 5332.0 191.07135 5681.0 193.086243 12222.0 203.071243 3711.0 204.078735 4083.0 207.066299 3666.0 207.101761 3832.0 209.079819 3978.0 215.138763 3712.0 219.103149 5789.0 247.133743 5364.0 266.197174 3399.0 290.802765 3404.0 301.109436 3948.0 313.145599 4613.0 319.116486 5173.0 331.158203 6315.0 343.155884 5817.0 348.697296 3465.0 349.169128 4511.0 361.166687 15662.0 391.176575 295214.0 421.186707 21059.0 483.204468 6742.0 543.223999 61601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121001 PEPMASS=445.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-7,8-dioxabic yclo[3.2.1]octan-2-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(C(F)(F)F)nc(SC3CC(O)C4OCC3O4)n2)cc1OC INCHI=InChI=1S/C19H19F3N2O5S/c1-26-12-4-3-9(5-13(12)27-2)10-6-16(19(20,21)22)24-18(23-10)30-15-7-11(25)17-28-8-14(15)29-17/h3-6,11,14-15,17,25H,7-8H2,1-2H3 INCHIAUX=KQENPVPYQNPGGH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121001 SCANS=18566 53.039108 53401.0 55.018372 83555.0 55.054729 178933.0 56.38216 3850.0 57.033699 20046.0 59.049492 5464.0 65.038948 43521.0 67.054466 9894.0 69.033867 193587.0 71.012833 4336.0 71.049492 236625.0 75.407883 4105.0 81.033737 379251.0 83.049393 642937.0 85.01049 4019.0 85.02861 45064.0 93.033592 5451.0 95.048813 5743.0 97.010391 6390.0 99.04422 4817.0 101.059677 4362.0 103.053703 17479.0 105.069649 5640.0 107.049026 14348.0 109.027992 8838.0 111.035744 7014.0 111.043907 127792.0 123.043968 60506.0 124.051788 262646.0 129.053955 19454.0 132.056732 4598.0 133.064957 4525.0 138.067581 7658.0 139.075302 102604.0 145.051163 7007.0 146.060089 5069.0 148.038574 5170.0 148.051559 16571.0 151.075119 8292.0 153.992798 29269.0 154.988358 86931.0 158.058884 4459.0 160.075058 23514.0 163.059967 4742.0 163.075241 132827.0 164.070129 19404.0 168.446625 4600.0 171.054626 21563.0 174.054306 20032.0 176.052444 4018.0 178.031357 6956.0 178.988373 112722.0 179.996231 8918.0 181.031647 85603.0 185.070831 4760.0 188.015976 17356.0 188.070312 54193.0 190.085693 31447.0 195.047745 5334.0 196.056595 8946.0 196.998886 4958.0 198.05188 21903.0 199.034286 70368.0 199.05278 8242.0 200.043671 8637.0 204.049637 6661.0 206.006622 7207.0 206.026672 127747.0 206.081131 55159.0 207.034973 31734.0 208.076309 8211.0 211.055511 23000.0 211.986542 9710.0 212.064438 42477.0 214.04686 48449.0 214.070938 9162.0 220.045746 32839.0 220.066345 3946.0 221.050034 4534.0 222.036194 7726.0 222.058075 157480.0 223.046387 32652.0 224.053101 35542.0 225.025299 6795.0 226.047104 15915.0 227.031143 19357.0 227.05423 24532.0 228.0625 96747.0 230.026108 6168.0 231.020981 4763.0 231.062134 163148.0 233.03688 81902.0 234.027283 4486.0 237.027405 7738.0 238.037231 6769.0 238.06691 53849.0 239.020187 39040.0 239.042694 47160.0 239.074356 39107.0 240.050674 67984.0 241.058716 9493.0 242.013565 7091.0 242.042679 17090.0 243.04808 31021.0 244.058136 60268.0 249.025436 17484.0 250.033234 7171.0 251.043503 16404.0 252.05043 201164.0 253.022888 38559.0 253.057388 31157.0 255.018677 91139.0 255.071228 9042.0 256.002472 24616.0 256.027313 18263.0 257.009583 18389.0 258.073273 368531.0 259.014648 22997.0 259.081421 25677.0 262.021149 37408.0 263.061737 75810.0 264.014954 7070.0 265.025848 7648.0 266.031219 6654.0 267.035858 8673.0 268.014099 8831.0 268.044495 199319.0 269.052582 163743.0 270.006409 14332.0 270.038025 90377.0 271.015228 16542.0 273.029968 501289.0 277.044586 50438.0 281.017273 19383.0 281.073181 33761.0 282.026703 88411.0 283.013702 49154.0 283.068359 215387.0 284.023468 65645.0 285.003632 33735.0 285.03302 138461.0 285.083435 8799.0 286.037231 20935.0 287.009735 73745.0 288.01709 196463.0 297.050049 71002.0 298.093079 4868.0 299.008484 22648.0 299.085266 5991.0 300.029541 338467.0 301.024811 980007.0 301.078339 28809.0 302.032623 479864.0 302.089844 6066.0 307.066376 5706.0 313.022827 5510.0 314.019592 6991.0 315.038147 32399.0 315.594391 5024.0 317.056061 7058035.0 318.5289 7230.0 321.083344 8063.0 323.046051 4662.0 335.101624 7276.0 337.062592 16918.0 339.039642 6836.0 341.056854 7026.0 343.072937 5994.0 348.107056 5337.0 351.041138 24713.0 351.09198 5531.0 352.043457 5938.0 353.056702 6685.0 355.071075 6052.0 365.055664 21720.0 367.072296 76049.0 369.087921 23950.0 371.066498 7886.0 381.086884 5517.0 409.083282 29992.0 427.092621 229197.0 445.103363 3697600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121002 PEPMASS=263.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indigo Red CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=C2C(O)=Nc3ccccc32)Nc2ccccc21 INCHI=InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- INCHIAUX=CRDNMYFJWFXOCH-YPKPFQOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121002 SCANS=18567 61.504051 2940.0 61.549728 2727.0 66.520142 2689.0 69.715538 2970.0 73.942596 3370.0 84.675003 3229.0 104.271187 3214.0 116.049332 14444.0 118.634644 3043.0 120.044037 6719.0 132.044418 49664.0 137.564926 3550.0 144.044388 13553.0 146.02359 21301.0 162.05455 4943.0 165.069931 17590.0 165.712448 3861.0 180.080688 20535.0 190.06488 163121.0 192.08107 13942.0 193.088379 43298.0 206.083649 39171.0 207.091385 31331.0 208.075775 33928.0 216.068237 7436.0 217.075882 513155.0 218.061584 4417.0 218.083466 22815.0 218.254211 3913.0 219.091461 2564605.0 219.933945 3789.0 220.075378 174760.0 221.068192 3243.0 234.079025 66643.0 235.086273 1183299.0 236.07019 74645.0 245.070587 384970.0 249.063736 4140.0 261.065735 3223.0 261.982849 15633.0 262.073761 15991.0 263.081177 7268433.0 264.18811 12324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121003 PEPMASS=261.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indigo Red CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=C2C(O)=Nc3ccccc32)Nc2ccccc21 INCHI=InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- INCHIAUX=CRDNMYFJWFXOCH-YPKPFQOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121003 SCANS=18568 50.001492 2086.0 83.810333 2249.0 118.653542 3143.0 139.709305 2316.0 141.046463 18259.0 156.020157 2912.0 156.033188 54861.0 157.040771 539175.0 189.221069 2826.0 214.927002 3956.0 216.283401 2579.0 217.077148 172433.0 232.064194 15379.0 233.071762 31185.0 234.055267 2514.0 261.067017 1236324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121004 PEPMASS=285.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indigo Red CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=C2C(O)=Nc3ccccc32)Nc2ccccc21 INCHI=InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13- INCHIAUX=CRDNMYFJWFXOCH-YPKPFQOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121004 SCANS=18569 57.330551 2087.0 66.736801 2278.0 68.271301 2157.0 90.030907 2660.0 100.324013 1957.0 111.138931 2411.0 134.726669 2653.0 144.210693 2288.0 176.987106 2285.0 183.645996 2698.0 209.84314 4067.0 216.828293 1945.0 285.062805 349341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121005 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Formylcytisine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=CN1CC2CC(C1)c1cccc(=O)n1C2 INCHI=InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1 INCHIAUX=PCYQRXYBKKZUSR-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121005 SCANS=18570 56.965271 5011.0 61.01107 334046.0 63.006748 27128.0 66.732552 4387.0 70.065392 25077.0 72.044617 34522.0 78.992409 3411.0 78.997292 12128.0 79.021217 24856.0 82.065277 18610.0 82.386993 2964.0 84.95974 4177.0 87.970718 3165.0 92.362663 4408.0 94.065361 6735.0 96.044197 3519.0 96.080727 17677.0 97.007561 19075.0 99.003479 11955.0 104.049667 3386.0 105.069778 16598.0 107.847099 3094.0 109.551804 2676.0 110.060043 5957.0 115.053833 3065.0 117.057472 6526.0 120.080383 21249.0 122.059937 86645.0 132.044052 4576.0 132.08078 28116.0 133.052338 13929.0 133.959213 22452.0 134.060349 12208.0 134.095901 6628.0 140.99614 14891.0 142.064957 6823.0 143.072632 3904.0 143.98291 41254.0 146.059937 65207.0 147.067703 29758.0 148.075577 1350925.0 150.078232 5077.0 151.968842 5257.0 157.010574 43607.0 158.059479 4020.0 159.006485 711738.0 160.075577 633178.0 161.01123 3879.0 162.091141 225382.0 173.107864 4729.0 174.090836 35662.0 176.070297 28461.0 176.980301 15172.0 177.949631 6328.0 182.023178 13649.0 189.102768 18025.0 191.059769 4944.0 191.117661 272912.0 194.992111 2940.0 195.947754 3230.0 200.999023 38408.0 201.103317 5144.0 219.009995 313521.0 219.112595 6540989.0 236.98349 28097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121006 PEPMASS=241.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Formylcytisine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=CN1CC2CC(C1)c1cccc(=O)n1C2 INCHI=InChI=1S/C12H14N2O2/c15-8-13-5-9-4-10(7-13)11-2-1-3-12(16)14(11)6-9/h1-3,8-10H,4-7H2/t9-,10+/m0/s1 INCHIAUX=PCYQRXYBKKZUSR-VHSXEESVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121006 SCANS=18571 56.96516 34902.0 61.011101 3717.0 63.441212 3839.0 68.158943 3106.0 70.557709 3580.0 71.95211 57059.0 74.558212 3453.0 76.631317 3170.0 84.959824 5044514.0 85.162628 4149.0 102.970093 572819.0 104.270653 3783.0 120.980637 88202.0 125.985992 34907.0 134.97847 110121.0 138.990509 4007.0 143.996246 7083.0 145.017166 5941.0 147.950073 22542.0 149.96579 4732.0 152.989105 61214.0 162.973389 1142727.0 165.636154 3680.0 165.96051 14295.0 167.976135 5136.0 180.983948 2808494.0 182.989059 3884.0 198.994522 286317.0 203.999802 104628.0 209.014389 7423.0 222.011139 3830.0 223.031097 16983.0 230.504791 3878.0 240.988388 55288.0 241.094269 5817673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121007 PEPMASS=535.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peracetate Quercetin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3 INCHIAUX=JQUHMSXLZZWRHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121007 SCANS=18572 50.46159 2871.0 51.13052 2701.0 74.484169 2822.0 78.548714 2713.0 94.20507 3445.0 118.640648 3360.0 129.970764 3651.0 140.070694 2828.0 183.71843 3395.0 203.181442 3126.0 277.782013 3404.0 327.048615 12328.0 367.041656 16725.0 409.052002 5615.0 451.062866 113884.0 492.067322 13094.0 493.073425 1100107.0 494.072754 14653.0 534.099121 19224.0 535.084229 2613033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121008 PEPMASS=513.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peracetate Quercetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3 INCHIAUX=JQUHMSXLZZWRHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121008 SCANS=18573 53.75959 3690.0 71.649651 3467.0 82.383774 4384.0 121.028412 13648.0 137.023193 23825.0 149.022797 6239.0 153.01796 28392.0 161.421738 3442.0 162.624664 4192.0 163.038803 5360.0 165.017883 33147.0 166.026123 3955.0 183.028275 13396.0 195.027512 4928.0 201.053772 6827.0 229.048828 55980.0 247.059937 18551.0 257.044189 64388.0 274.046204 8137.0 275.054077 27536.0 285.0383 100859.0 302.041718 5386.0 303.049316 5222085.0 327.049622 25940.0 345.059845 1093248.0 377.01416 4327.0 387.070221 1126407.0 429.08075 1959488.0 471.091248 115830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121009 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,5-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)c1 INCHI=InChI=1S/C20H20N4O4S/c1-11-4-6-13(7-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-8-14(27-2)10-15(9-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=FHZLPXXJDOAZFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121009 SCANS=18574 51.023529 14612.0 51.063938 2860.0 53.039082 91578.0 55.01844 5304.0 55.054722 5330.0 65.038857 16560.0 66.046944 23434.0 66.735367 3888.0 68.025948 29816.0 68.997543 3832.0 69.03392 6708.0 69.974983 28041.0 71.990646 3355.0 73.945518 3355.0 77.038933 21238.0 79.018181 34313.0 79.054527 115940.0 81.033684 19669.0 81.070122 23661.0 87.001083 3674.0 91.05426 6568.0 92.025757 47785.0 92.368217 3400.0 93.033737 19711.0 94.041458 71209.0 95.049187 39895.0 98.036453 4479.0 102.002167 3182.0 105.033203 14254.0 105.044762 13090.0 107.012901 55099.0 107.049049 19758.0 109.06485 150943.0 111.043503 6753.0 117.036949 3877.0 118.064934 37180.0 122.036186 1023943.0 125.0597 206054.0 125.070641 4030.0 131.060532 17860.0 133.076248 4669.0 135.055283 70990.0 137.059784 45657.0 150.037292 33743.0 155.070206 2003911.0 157.958511 3808.0 160.0867 20922.0 161.071304 6421.0 162.036606 4206.0 163.063263 26690.0 165.054626 2888705.0 166.058441 3929.0 171.079285 4867.0 176.070419 37848.0 177.048065 19145.0 178.032486 5270.0 178.086212 38710.0 187.032822 39698.0 189.035477 44442.0 203.080765 22929.0 204.058685 29782.0 220.042557 74540.0 225.205887 3824.0 231.069931 20911.0 232.055161 5002.0 233.037537 4322.0 247.070633 14686.0 250.064224 191060.0 354.292358 3225.0 381.073547 3451.0 392.600189 3485.0 395.116058 19509.0 396.100739 1745190.0 413.126953 90231.0 413.272675 13285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121010 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(3,5-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)c1 INCHI=InChI=1S/C20H20N4O4S/c1-11-4-6-13(7-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-8-14(27-2)10-15(9-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=FHZLPXXJDOAZFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121010 SCANS=18575 57.97525 428194.0 65.014107 5873.0 66.748619 2429.0 68.995499 12992.0 71.991127 4921.0 79.017403 3007.0 82.017021 5814.0 82.405571 3513.0 84.986343 10895.0 95.013901 4314.0 95.978783 26814.0 96.020287 15026.0 96.986557 138899.0 96.993607 5718.0 104.293343 2683.0 106.066544 6164.0 114.996933 33122.0 118.992653 33972.0 130.99263 4733.0 131.061478 622946.0 132.065323 3060.0 133.076691 20842.0 137.060471 4142.0 138.984543 15330.0 139.992905 3929.0 146.987686 5360.0 155.061539 31608.0 162.019623 3442.0 162.982986 15807.0 168.989471 3887.0 170.072128 21445.0 177.049484 5902.0 177.996674 2677.0 180.06636 47990.0 186.067734 9784.0 187.033661 34057.0 188.082886 16136.0 189.030212 6712.0 190.038605 3231.0 192.989105 2786.0 193.020584 3973.0 196.986084 3558.0 197.027374 28950.0 202.044525 46441.0 203.052338 44027.0 204.060181 94448.0 205.061722 14582.0 206.90004 3396.0 209.002701 6377.0 212.070251 96178.0 213.078506 11617.0 219.077942 20547.0 228.048462 2993.0 229.05452 4411.0 230.039185 124646.0 235.072113 23886.0 245.052475 4436.0 246.057709 12923.0 251.049805 13500.0 262.082947 25194.0 266.985352 3132.0 278.061798 6106.0 304.983368 4053.0 326.986786 3608.0 334.121307 3530.0 338.739563 3520.0 342.980927 3633.0 368.107208 165051.0 370.974396 3728.0 377.126465 5839.0 378.080322 3849.0 390.982086 5282.0 394.087646 27346.0 410.984955 34112.0 411.11319 981401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121011 PEPMASS=435.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,5-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)c1 INCHI=InChI=1S/C20H20N4O4S/c1-11-4-6-13(7-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-8-14(27-2)10-15(9-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=FHZLPXXJDOAZFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121011 SCANS=18576 74.817291 2221.0 80.770767 2390.0 89.512077 2532.0 92.369148 3225.0 117.822411 2744.0 118.639374 2546.0 150.570221 2651.0 157.299255 2662.0 259.76239 2304.0 392.105164 3999.0 418.082336 21327.0 435.108856 691006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121012 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121012 SCANS=18577 54.438511 67101.0 56.716061 73425.0 68.456482 81279.0 71.673637 79273.0 73.951714 88820.0 86.097023 9937913.0 105.215561 75624.0 121.319206 86752.0 132.103729 82323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121013 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121013 SCANS=18578 67.337151 66941.0 69.070503 1245820.0 81.339027 54796.0 86.096992 9036559.0 89.739693 61942.0 92.368073 85057.0 106.958878 61648.0 118.642418 85437.0 132.10199 78653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121014 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121014 SCANS=18579 55.05484 1835086.0 56.050098 371857.0 60.53376 60321.0 73.065323 2014203.0 83.049637 229665.0 86.096809 5251014.0 92.37606 61329.0 99.003288 225482.0 100.076073 113241.0 104.279022 54918.0 115.075577 1810396.0 118.651413 53570.0 122.019592 265919.0 132.101837 82804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121015 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121015 SCANS=18580 50.891529 1716.0 54.15699 1693.0 61.011009 7472.0 63.998211 4631.0 70.686943 1795.0 78.717827 2227.0 86.096619 252904.0 99.003151 9647.0 122.019432 14879.0 132.101791 4797.0 142.975677 2653.0 159.00708 14518.0 219.009659 4131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121016 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121016 SCANS=18581 61.987961 12840.0 63.743992 2160.0 66.740868 2276.0 73.951538 1927.0 92.376923 2123.0 117.108742 1871.0 130.087372 204320.0 136.723694 1922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121017 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121017 SCANS=18582 57.502159 1775.0 61.98793 3359.0 77.84269 2062.0 82.392761 2369.0 92.373016 2503.0 118.566544 2436.0 121.203773 2218.0 128.035538 2826.0 130.050766 4871.0 130.087341 159616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121018 PEPMASS=428.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-(2-amino-3-cyano-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoli ne]-15-yl)acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 INCHI=InChI=1S/C23H15N3O6/c1-30-17(27)11-26-15-8-4-3-7-13(15)23(22(26)29)14(10-24)20(25)32-19-12-6-2-5-9-16(12)31-21(28)18(19)23/h2-9H,11,25H2,1H3 INCHIAUX=MIGJIOFAMLVMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121018 SCANS=18583 65.014221 662522.0 70.688683 2579.0 73.96225 2795.0 87.925072 2770.0 92.386192 4049.0 136.225113 2899.0 161.024063 3752.0 172.484467 2254.0 291.883209 10471.0 428.089172 24823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121019 PEPMASS=430.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(2-amino-3-cyano-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoli ne]-15-yl)acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 INCHI=InChI=1S/C23H15N3O6/c1-30-17(27)11-26-15-8-4-3-7-13(15)23(22(26)29)14(10-24)20(25)32-19-12-6-2-5-9-16(12)31-21(28)18(19)23/h2-9H,11,25H2,1H3 INCHIAUX=MIGJIOFAMLVMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121019 SCANS=18584 65.039093 30070.0 70.557404 2850.0 73.431664 2935.0 74.147682 3034.0 89.038628 4507.0 93.033363 11671.0 93.417137 2891.0 95.049408 12834.0 111.28315 4079.0 121.02845 1001165.0 133.052994 5063.0 140.049377 14720.0 157.051971 64122.0 165.044907 20742.0 167.060211 49356.0 184.039139 4224.0 185.070984 37367.0 193.064133 3880.0 194.071304 321174.0 195.05513 134921.0 209.058624 6988.0 210.066452 14560.0 211.049744 3575.0 212.034149 3841.0 213.065414 75894.0 214.065674 7565.0 216.080154 4297.0 221.058853 5365.0 222.066101 2139885.0 229.060806 14272.0 231.091614 4355.0 239.017395 5391.0 239.044556 122339.0 239.070679 4755.0 241.07576 62834.0 242.084518 6784.0 243.092117 19462.0 244.075836 7764.0 248.045715 11509.0 248.071106 14632.0 250.060852 48465.0 255.090866 13047.0 257.070953 5396.0 259.086548 6099.0 266.055603 6311.0 270.103058 7140.0 271.087708 31372.0 272.070068 37253.0 275.058197 5682.0 277.073151 151216.0 282.084076 5300.0 287.081024 27999.0 288.065704 14536.0 297.063324 5619.0 298.047913 6790.0 299.080414 31537.0 302.066681 5512.0 312.076721 19602.0 313.057892 71079.0 314.09317 14382.0 315.07605 388315.0 324.075287 6791.0 325.055786 5940.0 325.088745 5178.0 340.072205 19504.0 341.079407 55254.0 342.087036 3620453.0 370.081879 1260022.0 398.076721 4829.0 402.109528 27052.0 413.541809 3322.0 430.111969 4698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121020 PEPMASS=452.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(2-amino-3-cyano-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoli ne]-15-yl)acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 INCHI=InChI=1S/C23H15N3O6/c1-30-17(27)11-26-15-8-4-3-7-13(15)23(22(26)29)14(10-24)20(25)32-19-12-6-2-5-9-16(12)31-21(28)18(19)23/h2-9H,11,25H2,1H3 INCHIAUX=MIGJIOFAMLVMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121020 SCANS=18585 64.574547 2493.0 72.914818 2698.0 82.400688 2807.0 129.992126 2644.0 243.033813 2475.0 385.354706 2715.0 452.084869 1664902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121021 PEPMASS=464.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-(2-amino-3-cyano-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4,3'-indoli ne]-15-yl)acetate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN1C(=O)C2(C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)c2ccccc21 INCHI=InChI=1S/C23H15N3O6/c1-30-17(27)11-26-15-8-4-3-7-13(15)23(22(26)29)14(10-24)20(25)32-19-12-6-2-5-9-16(12)31-21(28)18(19)23/h2-9H,11,25H2,1H3 INCHIAUX=MIGJIOFAMLVMLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121021 SCANS=18586 61.988098 5491.0 62.135101 2370.0 65.014076 133613.0 66.745567 2668.0 74.713692 2187.0 82.400993 2560.0 92.379128 3579.0 110.737328 2624.0 118.655952 3047.0 123.508148 2508.0 217.489731 2700.0 280.918182 2743.0 339.283752 2820.0 389.249847 2815.0 428.089722 16391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121022 PEPMASS=487.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-[2-oxo-2-(2-phenylindol-3-yl)acetylamino]benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 INCHI=InChI=1S/C27H24N2O7/c1-33-19-14-17(27(32)36-4)22(25(35-3)24(19)34-2)29-26(31)23(30)20-16-12-8-9-13-18(16)28-21(20)15-10-6-5-7-11-15/h5-14,28H,1-4H3,(H,29,31) INCHIAUX=HHAUHOVXEMQXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121022 SCANS=18587 50.096111 2733.0 79.39415 2945.0 79.461182 3100.0 82.399597 3498.0 84.41288 2763.0 92.378159 3502.0 116.051193 3590.0 118.652649 3180.0 140.146957 2787.0 150.490814 3273.0 192.082123 3478673.0 195.017609 6504.0 209.074463 11674.0 210.040298 5402.0 266.980621 3542.0 455.124298 11171.0 456.149658 3339.0 487.151459 270920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121023 PEPMASS=489.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-[2-oxo-2-(2-phenylindol-3-yl)acetylamino]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 INCHI=InChI=1S/C27H24N2O7/c1-33-19-14-17(27(32)36-4)22(25(35-3)24(19)34-2)29-26(31)23(30)20-16-12-8-9-13-18(16)28-21(20)15-10-6-5-7-11-15/h5-14,28H,1-4H3,(H,29,31) INCHIAUX=HHAUHOVXEMQXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121023 SCANS=18588 53.09547 2715.0 66.731537 3508.0 104.266228 3867.0 165.069717 654849.0 191.07283 69058.0 192.080582 135885.0 193.064667 5245.0 219.068832 15347.0 219.231918 4773.0 220.07547 4631629.0 220.923859 4361.0 236.056183 3781.0 457.140533 5037.0 489.195618 52578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121024 PEPMASS=511.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-[2-oxo-2-(2-phenylindol-3-yl)acetylamino]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 INCHI=InChI=1S/C27H24N2O7/c1-33-19-14-17(27(32)36-4)22(25(35-3)24(19)34-2)29-26(31)23(30)20-16-12-8-9-13-18(16)28-21(20)15-10-6-5-7-11-15/h5-14,28H,1-4H3,(H,29,31) INCHIAUX=HHAUHOVXEMQXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121024 SCANS=18589 82.390381 2958.0 118.643417 3054.0 164.333267 3117.0 165.069992 4673.0 190.306732 3174.0 205.559021 3123.0 210.335007 3165.0 220.075241 80956.0 260.052124 5465.0 262.671844 2927.0 276.047943 3843.0 290.062897 159796.0 479.121552 11489.0 511.14682 2569620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121025 PEPMASS=523.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3,4,5-trimethoxy-2-[2-oxo-2-(2-phenylindol-3-yl)acetylamino]benzoate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12 INCHI=InChI=1S/C27H24N2O7/c1-33-19-14-17(27(32)36-4)22(25(35-3)24(19)34-2)29-26(31)23(30)20-16-12-8-9-13-18(16)28-21(20)15-10-6-5-7-11-15/h5-14,28H,1-4H3,(H,29,31) INCHIAUX=HHAUHOVXEMQXQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121025 SCANS=18590 68.207977 2477.0 86.842644 2584.0 92.373779 2868.0 112.985657 4156.0 118.647659 2913.0 132.030823 2596.0 136.938232 2900.0 160.334793 2587.0 192.082275 42945.0 378.983063 3075.0 461.424957 2612.0 487.150238 5599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121026 PEPMASS=330.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sinomenine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121026 SCANS=18591 56.04987 59010.0 57.033871 25908.0 58.065559 1973395.0 59.04958 91611.0 60.08112 33820.0 61.061161 6257.0 67.119766 5992.0 68.02581 6713.0 70.065514 7853.0 71.049538 11039.0 83.049347 26419.0 85.028442 9462.0 91.054268 155014.0 92.376648 9015.0 93.070023 60391.0 93.648338 7384.0 94.065193 8897.0 95.049408 24320.0 96.080872 81750.0 97.064911 8002.0 99.04409 25885.0 101.059563 8096.0 108.056702 12080.0 111.043777 31278.0 115.053787 14922.0 119.048859 55824.0 122.035873 13353.0 123.080269 361023.0 125.059753 7381.0 131.049286 10757.0 132.080399 8820.0 133.087723 7363.0 135.104065 9305.0 137.059494 498805.0 139.054657 7235.0 141.069702 14433.0 143.048553 23145.0 145.064285 9673.0 150.091049 121328.0 151.075226 270972.0 152.061752 56512.0 153.069672 547227.0 155.049332 12278.0 155.085342 33929.0 157.063583 9319.0 160.075455 25006.0 161.059464 47263.0 162.092941 6634.0 163.074081 13061.0 164.071136 10491.0 165.069305 134623.0 165.114426 37595.0 166.076965 9772.0 167.071121 9855.0 167.08548 149531.0 167.100708 12331.0 168.056595 223528.0 169.064346 26928.0 170.072525 23741.0 171.079575 11118.0 172.05159 26260.0 173.059387 44458.0 174.066879 14862.0 175.075424 36165.0 177.069473 93059.0 178.087784 68088.0 179.048676 32993.0 179.084625 155736.0 180.056595 97786.0 180.101898 7933.0 181.064484 1986856.0 182.072037 64574.0 182.095612 11345.0 183.043961 35169.0 183.080338 110462.0 184.052124 11887.0 185.095337 46982.0 186.067932 10265.0 187.07518 224406.0 188.082367 8909.0 189.070465 14201.0 191.068253 6722.0 191.085342 49630.0 192.055527 43833.0 192.101776 42652.0 193.064484 177828.0 193.109512 118752.0 194.072449 23606.0 195.08017 649441.0 196.051773 83123.0 196.087555 7533.0 197.058929 42042.0 197.095383 38843.0 198.067474 158074.0 198.089676 14272.0 199.075668 94872.0 201.090454 35180.0 205.064117 31995.0 206.072403 12648.0 207.043808 1362486.0 207.077698 253806.0 208.051254 88992.0 208.087051 11368.0 209.059357 682573.0 209.092087 55182.0 210.067215 58418.0 210.090546 29649.0 211.075027 484694.0 212.083496 53812.0 212.355042 9688.0 213.090576 588699.0 214.061661 27773.0 215.069534 22864.0 215.106064 7728.0 216.07843 9186.0 217.065079 7616.0 218.073013 7894.0 219.079834 14257.0 221.059753 38051.0 221.096893 9522.0 222.067871 11057.0 223.074921 1059642.0 224.046906 49009.0 224.082443 123689.0 225.056061 43752.0 225.093948 69446.0 226.061676 75154.0 226.086334 26043.0 226.536728 7677.0 227.070038 105231.0 227.109329 59307.0 228.100662 13284.0 229.087021 8585.0 229.106949 43954.0 230.092804 42656.0 230.11705 40559.0 231.10054 34121.0 234.066788 9592.0 235.074448 77073.0 236.082764 23013.0 237.089539 53308.0 238.095917 8547.0 239.069717 1184530.0 239.104584 79699.0 240.076767 50603.0 240.102036 43228.0 241.085358 519194.0 242.05806 10209.0 242.09079 43008.0 242.117142 34331.0 245.116486 140844.0 249.089951 22486.0 251.069305 26193.0 252.077469 31461.0 253.08432 8772.0 254.090881 12173.0 254.11882 8325.0 255.065857 26214.0 255.100311 211736.0 255.126602 20845.0 256.072601 24626.0 256.106842 12563.0 257.081757 13386.0 257.116577 34099.0 258.08493 18236.0 259.096191 8560.0 265.110382 8340.0 266.089813 24108.0 267.101044 54857.0 269.079803 28842.0 269.11322 10664.0 270.087402 10469.0 270.148499 91605.0 271.095642 46032.0 273.111969 54468.0 280.133575 9455.0 281.116943 31926.0 284.103119 14497.0 298.142975 28131.0 300.121948 8782.0 315.146393 32473.0 330.169189 14591282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121027 PEPMASS=352.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sinomenine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O INCHI=InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13+,19-/m1/s1 INCHIAUX=INYYVPJSBIVGPH-QHRIQVFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121027 SCANS=18592 74.888809 2299.0 89.169167 2685.0 92.385933 2621.0 93.036613 2609.0 103.608093 2603.0 104.29142 3170.0 106.302299 2355.0 124.24015 2495.0 180.242523 2950.0 238.799438 2639.0 280.548065 2544.0 325.571381 2282.0 329.32312 3297.0 329.614532 2623.0 352.151489 651514.0 370.162415 14194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121028 PEPMASS=493.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[ 4.4.0]dec-3-yl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)ccc1O INCHI=InChI=1S/C25H30Cl2N2O4/c1-2-33-22-13-16(6-9-21(22)30)24-18-5-3-4-10-25(18,32)11-12-29(24)15-23(31)28-20-8-7-17(26)14-19(20)27/h6-9,13-14,18,24,30,32H,2-5,10-12,15H2,1H3,(H,28,31) INCHIAUX=ZKTHAUVEDZILFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121028 SCANS=18593 55.05476 4111.0 56.049961 494035.0 65.039047 4694.0 67.054611 182133.0 70.02906 30739.0 79.054321 17407.0 81.070152 38346.0 82.398041 3699.0 84.044594 17044.0 91.054321 19137.0 92.379478 3594.0 94.976707 3139.0 95.085197 4354.0 103.05426 7355.0 104.049469 4546.0 104.283379 4298.0 105.069527 5782.0 107.085381 15357.0 108.080238 3532.0 109.101181 41539.0 111.044006 7963.0 115.054001 3961.0 119.085449 14120.0 123.043983 371692.0 123.080238 4342.0 129.07016 29422.0 131.048828 35473.0 132.044373 6516.0 136.111938 24192.0 137.059967 6029.0 142.078369 3462.0 143.049377 6859.0 143.085052 4358.0 145.065292 3622.0 147.043121 3712.0 149.059525 24118.0 151.075241 307643.0 157.064957 49731.0 157.101715 14153.0 161.059723 23205.0 161.987259 63676.0 167.070633 6251.0 171.081284 4846.0 171.11618 32178.0 173.060516 5995.0 173.987122 2138472.0 175.075562 14621.0 177.090942 16761.0 178.086304 14567.0 185.096115 18551.0 188.002853 55985.0 199.111481 20668.0 201.091156 4758.0 203.107254 7246.0 211.113281 5075.0 219.008377 112622.0 231.008377 488734.0 244.132309 14394.0 245.024017 626860.0 245.152939 63222.0 249.147491 3105.0 257.154572 36935.0 258.149017 14182.0 272.165436 12071.0 286.180695 17372.0 304.190247 22155.0 325.087982 17908.0 367.061798 5962.0 475.154388 646695.0 493.164886 682059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121029 PEPMASS=491.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[ 4.4.0]dec-3-yl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)ccc1O INCHI=InChI=1S/C25H30Cl2N2O4/c1-2-33-22-13-16(6-9-21(22)30)24-18-5-3-4-10-25(18,32)11-12-29(24)15-23(31)28-20-8-7-17(26)14-19(20)27/h6-9,13-14,18,24,30,32H,2-5,10-12,15H2,1H3,(H,28,31) INCHIAUX=ZKTHAUVEDZILFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121029 SCANS=18594 50.476601 2340.0 56.08585 2533.0 104.296181 3053.0 109.029518 4606.0 119.626297 2924.0 121.667603 2516.0 123.995773 4024.0 137.060623 3569.0 148.11322 14219.0 159.972794 62614.0 161.060242 2769.0 212.859818 2441.0 216.994125 557175.0 245.11731 2685.0 260.129608 5873.0 330.171112 4035.0 335.073059 6157.0 353.082764 100522.0 491.150879 143478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121030 PEPMASS=515.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[ 4.4.0]dec-3-yl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)ccc1O INCHI=InChI=1S/C25H30Cl2N2O4/c1-2-33-22-13-16(6-9-21(22)30)24-18-5-3-4-10-25(18,32)11-12-29(24)15-23(31)28-20-8-7-17(26)14-19(20)27/h6-9,13-14,18,24,30,32H,2-5,10-12,15H2,1H3,(H,28,31) INCHIAUX=ZKTHAUVEDZILFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121030 SCANS=18595 50.968781 2773.0 53.508041 2471.0 58.345509 2315.0 73.952766 4519.0 82.397697 3063.0 92.37603 3452.0 96.955254 2503.0 104.283173 2597.0 105.135338 2552.0 118.650871 2915.0 133.468918 3002.0 157.963135 3607.0 203.65448 2642.0 223.767365 2845.0 331.325623 2996.0 515.146973 742954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121031 PEPMASS=527.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)-2-[2-(3-ethoxy-4-hydroxyphenyl)-6-hydroxy-3-azabicyclo[ 4.4.0]dec-3-yl]acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3CCCCC3(O)CCN2CC(O)=Nc2ccc(Cl)cc2Cl)ccc1O INCHI=InChI=1S/C25H30Cl2N2O4/c1-2-33-22-13-16(6-9-21(22)30)24-18-5-3-4-10-25(18,32)11-12-29(24)15-23(31)28-20-8-7-17(26)14-19(20)27/h6-9,13-14,18,24,30,32H,2-5,10-12,15H2,1H3,(H,28,31) INCHIAUX=ZKTHAUVEDZILFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121031 SCANS=18596 57.745331 2682.0 63.25069 2664.0 63.425091 2313.0 78.543983 2416.0 82.412354 3589.0 102.359253 2527.0 104.304543 2965.0 105.539291 2474.0 125.533783 2428.0 136.236725 2423.0 209.526291 2893.0 216.9944 5807.0 440.109833 3029.0 491.150482 12402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121032 PEPMASS=453.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 6-(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-oxoethylthio)-5-cyano-2-methy l-4-(2-thienyl)-1,4-dihydropyridine-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)C1c1cccs1 INCHI=InChI=1S/C22H18N2O5S2/c1-12-19(22(26)27-2)20(18-4-3-7-30-18)14(9-23)21(24-12)31-10-15(25)13-5-6-16-17(8-13)29-11-28-16/h3-8,20,24H,10-11H2,1-2H3 INCHIAUX=KFTHKOWIKLPWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121032 SCANS=18597 56.183651 15088.0 56.979881 646427.0 57.97187 28645.0 57.975128 645598.0 57.97831 26652.0 59.049679 16646.0 61.394989 13655.0 62.625259 12404.0 63.962002 27617.0 65.014023 75143.0 65.998093 229448.0 66.399437 13643.0 66.70768 11540.0 70.983109 173179.0 73.970619 14207.0 74.990921 21482.0 77.01416 92396.0 81.97538 82412.0 82.995827 16819428.0 90.34198 13436.0 90.985474 14207.0 91.018639 127487.0 91.029503 23501.0 93.008797 15049.0 93.034523 345337.0 104.001404 30418.0 105.034531 79677.0 105.04599 16058.0 108.021584 23826.0 108.986549 68211.0 109.029282 33765.0 112.985603 118464.0 114.967842 23098.0 115.029938 165168.0 117.045532 134501.0 119.025383 23585.0 120.999512 18852.0 121.029343 332643.0 123.04512 66133.0 123.998199 29537.0 125.007103 15469.0 126.985603 130361.0 128.037872 68897.0 129.0457 21177.0 131.06131 17972.0 133.02948 470283.0 133.040192 34417.0 134.006714 253655.0 135.00238 56606.0 136.022491 51809.0 136.981445 147117.0 137.006607 50389.0 138.014816 17100.0 139.022293 95442.0 142.053787 129293.0 143.060989 153482.0 145.040543 61683.0 145.489563 15399.0 146.047928 15300.0 147.002151 150776.0 148.023163 65672.0 149.017715 1264683.0 152.017303 16600.0 153.001297 25877.0 159.002121 93682.0 159.016891 19622.0 160.02774 50966.0 160.040421 22781.0 161.017822 11887674.0 162.025574 825068.0 163.040131 56834.0 164.005096 115327.0 164.034897 27959.0 165.001251 87249.0 166.009308 152976.0 167.016861 240842.0 173.019211 20819.0 173.035721 73991.0 174.043198 15513.0 175.033493 134420.0 175.050888 22942.0 176.041397 389023.0 176.058014 44821.0 177.012833 834785.0 179.028427 787282.0 180.012619 90716.0 180.978561 22300.0 180.996536 493970.0 184.022903 19756.0 187.051178 1727913.0 188.035263 34743.0 189.013367 64691.0 189.066788 73758.0 190.992432 168690.0 191.045807 263930.0 192.013031 16862.0 193.003555 29741.0 193.021301 241053.0 194.015411 81788.0 195.012039 678949.0 197.018112 22231.0 198.001999 15697.0 199.033493 16894.0 201.011063 59758.0 202.044525 29861.0 202.98732 33169.0 205.007584 3467008.0 206.016037 16572.0 207.023224 559864.0 209.016464 30094.0 209.874786 22225.0 211.032639 102743.0 212.017792 78710.0 212.041412 277393.0 213.013123 78226.0 216.012756 21006.0 217.002304 34411.0 218.010132 643213.0 218.033356 29303.0 219.023239 94784.0 220.031113 8654927.0 221.038712 251909.0 225.013443 34586.0 227.028931 63279.0 228.989609 165158.0 229.99826 19057.0 231.989883 27827.0 236.023972 17123.0 237.012177 63443.0 238.020981 181791.0 239.028473 1025594.0 242.969116 337719.0 243.988098 30221.0 244.014847 37113.0 244.043701 119339.0 244.997223 438769.0 246.004547 69227.0 247.052856 16313.0 248.959793 22330.0 256.984894 585642.0 257.994354 17823.0 259.001801 17052.0 259.052643 25900.0 261.998718 102610.0 271.000275 503546.0 271.053467 379832.0 272.00824 1223490.0 273.015564 253022.0 276.015778 53398.0 276.048767 16688.0 277.023529 357275.0 277.055969 28757.0 279.075104 27472.0 289.010681 78545.0 290.023102 16288.0 291.076355 19121.0 298.055176 32875.0 304.034393 3917907.0 307.072968 134955.0 311.049377 239084.0 323.048706 152988.0 324.034973 21592.0 335.067474 134107.0 341.06015 183337.0 342.043549 310715.0 355.03952 217038.0 361.065063 61014.0 366.080292 109234.0 369.055023 7438682.0 373.027954 19308.0 376.064636 65033.0 387.041168 104302.0 392.061768 99922.0 393.087067 83249.0 394.020874 363050.0 419.068481 114854.0 421.032043 1401707.0 426.047546 1114143.0 453.058624 9561410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121033 PEPMASS=477.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-oxoethylthio)-5-cyano-2-methy l-4-(2-thienyl)-1,4-dihydropyridine-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)C1c1cccs1 INCHI=InChI=1S/C22H18N2O5S2/c1-12-19(22(26)27-2)20(18-4-3-7-30-18)14(9-23)21(24-12)31-10-15(25)13-5-6-16-17(8-13)29-11-28-16/h3-8,20,24H,10-11H2,1-2H3 INCHIAUX=KFTHKOWIKLPWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121033 SCANS=18598 63.826149 2307.0 68.446037 2584.0 70.604019 2654.0 82.393478 2565.0 118.647057 2922.0 130.065094 42245.0 171.115295 2668.0 232.04007 11085.0 255.437805 2807.0 377.089722 10128.0 431.102722 5446.0 477.054626 1635868.0 480.896484 2772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121034 PEPMASS=455.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-oxoethylthio)-5-cyano-2-methy l-4-(2-thienyl)-1,4-dihydropyridine-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)C1c1cccs1 INCHI=InChI=1S/C22H18N2O5S2/c1-12-19(22(26)27-2)20(18-4-3-7-30-18)14(9-23)21(24-12)31-10-15(25)13-5-6-16-17(8-13)29-11-28-16/h3-8,20,24H,10-11H2,1-2H3 INCHIAUX=KFTHKOWIKLPWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121034 SCANS=18599 51.023491 13236.0 53.002708 33334.0 53.039131 30320.0 54.590549 2660.0 55.018452 26574.0 55.020981 3316.0 55.054821 3561.0 58.694981 2684.0 65.038986 105418.0 67.01828 130334.0 68.99749 83083.0 69.03373 5457.0 70.302834 3285.0 71.012978 4392.0 71.049507 5849.0 73.951439 3704.0 77.03875 14810.0 78.823013 2820.0 79.054649 62609.0 82.396973 3291.0 85.010536 3687.0 87.503777 2876.0 89.038277 4496.0 95.012833 65088.0 95.049248 6408.0 97.010422 4558.0 99.044083 193702.0 104.283737 5262.0 105.033546 42424.0 106.678818 3479.0 109.010551 14476.0 109.028236 5974.0 117.043854 3869.0 118.652191 4253.0 121.010681 6103.0 121.028084 4268.0 122.035843 12255.0 125.023041 29333.0 133.028381 49137.0 134.005875 43946.0 134.017624 9622.0 135.044006 774131.0 136.208344 3629.0 137.005875 15277.0 139.039505 5540.0 140.049561 3717.0 143.024155 7844.0 145.039627 22013.0 146.00621 4730.0 147.044037 17400.0 149.023331 2600196.0 150.036774 26647.0 160.021942 16169.0 161.017197 153329.0 162.000626 54074.0 162.024292 11031.0 163.038483 6896.0 164.016464 20149.0 164.046631 21930.0 167.015488 7586.0 172.021103 30138.0 174.055267 32220.0 175.032318 14630.0 175.04921 10702.0 176.018127 3375.0 177.065567 21220.0 178.009048 7739.0 178.032791 7735.0 179.028 13110.0 184.02153 20020.0 186.000168 12521.0 186.037399 3921.0 186.995911 16562.0 188.016357 15921.0 189.011597 236741.0 190.02034 5200.0 192.011093 22670.0 196.042099 4715.0 199.032471 15147.0 200.039398 7431.0 209.037384 7190.0 210.058075 31973.0 215.065079 3900.0 218.027359 16877.0 221.037796 468262.0 222.045807 12492.0 223.262726 3096.0 227.026962 67287.0 231.005997 3464.0 232.012711 4316.0 241.042664 4142.0 245.020004 16354.0 246.02269 23725.0 249.032608 259358.0 249.062088 8409.0 258.999115 15837.0 259.053467 85446.0 273.014679 12942.0 293.038208 5193.0 295.053314 3968.0 311.048248 13432.0 321.0354 5751.0 339.043304 17703.0 353.056641 4364.0 369.227264 3835.0 371.069153 1197522.0 423.045807 135707.0 437.061096 5457.0 455.070557 79325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121035 PEPMASS=489.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 6-(2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-oxoethylthio)-5-cyano-2-methy l-4-(2-thienyl)-1,4-dihydropyridine-3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)C1c1cccs1 INCHI=InChI=1S/C22H18N2O5S2/c1-12-19(22(26)27-2)20(18-4-3-7-30-18)14(9-23)21(24-12)31-10-15(25)13-5-6-16-17(8-13)29-11-28-16/h3-8,20,24H,10-11H2,1-2H3 INCHIAUX=KFTHKOWIKLPWJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121035 SCANS=18600 68.575912 2250.0 75.972343 2365.0 82.403503 2578.0 82.996033 5386.0 111.465736 2691.0 120.962143 3716.0 136.220093 3386.0 148.956833 22253.0 157.985001 2957.0 218.713654 2424.0 220.032974 3347.0 266.993927 3131.0 284.932739 5824.0 313.02243 2508.0 404.977081 5198.0 453.058075 11052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121036 PEPMASS=409.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroamorphigenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 INCHI=InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZHDJHNSKUYZDCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121036 SCANS=18601 55.05479 7959.0 60.533989 5071.0 68.997429 4359.0 72.672829 3522.0 75.044281 5333.0 79.05442 21034.0 83.049301 24066.0 91.054169 6591.0 100.531319 3948.0 105.033463 9485.0 107.04911 18548.0 115.054314 18313.0 117.070091 7123.0 119.049309 6643.0 123.043449 5622.0 128.061829 16735.0 129.069839 10174.0 129.464432 4095.0 131.048752 9102.0 133.028 5204.0 135.04361 6227.0 137.023743 4888.0 143.048386 5647.0 144.020416 4066.0 144.83345 4081.0 145.064926 27405.0 146.072662 5415.0 147.044113 99153.0 148.052017 9774.0 149.02359 28754.0 155.048721 6072.0 157.064743 31835.0 158.0728 4849.0 159.044098 69946.0 160.051865 59743.0 161.02327 18099.0 161.05954 30121.0 163.074341 8968.0 165.069565 4688.0 167.033325 24099.0 171.006897 5446.0 171.04361 25350.0 171.080338 5867.0 173.023315 9608.0 173.059952 20355.0 174.030457 5133.0 174.067398 8700.0 175.038528 40477.0 176.04686 59846.0 177.054337 15525.0 181.064529 15541.0 183.044235 17452.0 185.059677 9961.0 187.038651 158049.0 188.046082 4855.0 189.054184 57578.0 189.070862 12409.0 190.077499 9951.0 191.069977 258126.0 192.04097 8706.0 193.049088 16382.0 195.080887 6812.0 197.059723 22724.0 198.065353 5048.0 199.03862 16276.0 199.075562 5446.0 201.054398 21762.0 202.076675 7241.0 203.033463 9856.0 203.086029 5441.0 204.092209 4965.0 205.048691 98109.0 205.065765 6636.0 207.08107 7532.0 208.052429 8600.0 208.344116 12091.0 209.058914 7897.0 210.068298 6891.0 211.076172 8899.0 213.054092 23457.0 215.086029 24454.0 216.093307 4742.0 217.049179 18949.0 217.102295 5569.0 218.072189 18917.0 219.080627 7746.0 221.041443 5510.0 221.061462 6340.0 221.096146 7116.0 222.068283 9923.0 223.038803 8395.0 223.074814 17335.0 224.045395 16267.0 225.054657 52806.0 225.090866 8621.0 226.061584 6867.0 227.03363 25072.0 227.067902 8477.0 231.078964 35022.0 232.088196 32321.0 233.060135 8009.0 233.095764 19778.0 234.067535 17493.0 235.07547 57022.0 236.046417 37881.0 236.083893 5045.0 237.054031 70053.0 237.081177 4887.0 237.090881 4211.0 238.062866 36652.0 239.0336 67965.0 239.069733 24893.0 240.041489 17540.0 241.048157 5079.0 242.074326 7068.0 243.079422 19106.0 244.087936 9553.0 245.058884 6315.0 245.094879 10323.0 246.06633 7085.0 247.038239 28121.0 247.075134 24965.0 247.110016 4345.0 248.045959 20658.0 248.08197 18968.0 249.054932 65876.0 249.087952 38199.0 250.062485 25659.0 251.033417 75602.0 251.069595 85462.0 252.041214 68021.0 252.073181 9326.0 253.048996 52102.0 253.084763 37295.0 254.057083 4427.0 254.094345 7714.0 255.066299 4950.0 257.079468 6529.0 258.064606 5151.0 259.039276 18283.0 259.074707 42540.0 260.055786 4884.0 260.082489 46565.0 261.054657 28839.0 261.090424 83994.0 262.061249 17952.0 262.096832 8759.0 263.038025 8994.0 263.069489 109311.0 264.041656 187549.0 264.076752 32825.0 265.049591 125088.0 265.083008 17402.0 266.056793 97676.0 267.06485 92951.0 267.100739 25129.0 268.037781 5565.0 268.070709 8606.0 271.075012 29544.0 272.082062 24622.0 273.055237 15713.0 273.091339 31542.0 274.061523 20985.0 274.09729 9607.0 275.037964 5066.0 275.070343 166993.0 275.104675 27873.0 276.041107 69075.0 276.077606 83187.0 277.049103 127182.0 277.08548 103121.0 278.057068 27795.0 278.09317 46355.0 279.031128 11769.0 279.06543 264590.0 279.100647 55790.0 280.035522 43854.0 280.072296 57194.0 281.043701 71837.0 281.080353 153244.0 282.053802 9886.0 282.088501 19792.0 283.059479 27198.0 283.095825 20373.0 285.090118 25701.0 286.062836 10126.0 286.097687 5333.0 287.03421 7649.0 287.069702 95614.0 287.104584 8801.0 288.046051 6290.0 288.077881 140521.0 289.049347 24816.0 289.084808 208370.0 290.056976 43382.0 290.093903 24746.0 291.064667 260402.0 291.100861 78902.0 292.036041 9873.0 292.072021 45591.0 292.106232 14818.0 293.04364 180427.0 293.080444 47423.0 293.116089 19937.0 294.053284 34641.0 294.085785 7181.0 295.059448 61947.0 295.096252 68577.0 296.067261 19854.0 297.0401 5752.0 297.074402 20229.0 298.083679 4648.0 299.067993 31829.0 300.077789 20172.0 301.085236 64444.0 302.057617 14612.0 302.092072 22972.0 303.064819 1162770.0 303.099518 81768.0 304.035736 9309.0 304.072021 109562.0 304.108459 16716.0 305.042999 76570.0 305.080322 149665.0 305.116302 21744.0 306.054016 15509.0 306.088013 389418.0 307.05896 68526.0 307.095947 155535.0 308.067169 28581.0 308.103271 5073.0 309.042175 28111.0 309.075012 780187.0 310.081482 15746.0 311.053497 15725.0 311.090912 28990.0 314.055695 6609.0 315.064758 117245.0 315.102112 22882.0 316.072327 269670.0 317.08017 292274.0 317.121704 10611.0 318.050598 23118.0 318.088135 35937.0 318.124603 5735.0 319.058472 67815.0 319.095795 435460.0 320.06665 67508.0 320.104584 29133.0 321.037445 10392.0 321.074066 74529.0 321.111725 192250.0 323.053314 7829.0 323.091125 88537.0 327.064728 5206.0 329.080231 25759.0 331.058899 178047.0 331.097168 105058.0 332.067108 269063.0 332.101288 14577.0 333.074677 99190.0 333.112885 22298.0 334.082947 726737.0 335.090637 375927.0 336.099091 5815.0 337.105682 26018.0 344.0672 17436.0 345.075073 184880.0 346.082794 214717.0 347.09079 809931.0 348.057526 7774.0 348.099213 29638.0 349.106415 851960.0 351.084778 142691.0 351.129517 6547.0 352.092072 8754.0 353.137665 7617.0 359.091095 25053.0 360.097046 10046.0 361.108917 7693.0 362.074341 16878.0 363.085114 689267.0 365.10144 29534.0 375.083221 5160.0 377.101318 756877.0 378.10907 534867.0 379.078491 140253.0 381.131989 38712.0 391.115479 22716.0 393.097168 24637.0 394.103699 72215.0 409.127563 6745060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121037 PEPMASS=431.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroamorphigenin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 INCHI=InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZHDJHNSKUYZDCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121037 SCANS=18602 69.274193 2646.0 86.012199 2380.0 92.364632 2488.0 92.495422 2800.0 118.644981 2625.0 157.958908 2889.0 173.573318 2620.0 215.939896 3001.0 216.890518 3612.0 247.384613 3014.0 392.675873 2995.0 416.086334 5810.0 431.109344 1326741.0 449.119415 141074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121038 PEPMASS=453.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dehydroamorphigenin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 INCHI=InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZHDJHNSKUYZDCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121038 SCANS=18603 64.486679 2522.0 65.805801 2631.0 112.985718 188293.0 180.972977 35174.0 208.041107 2442.0 248.960724 82329.0 316.882965 3631.0 316.94809 9722.0 338.864319 2655.0 377.06778 3437.0 407.114594 19216.0 574.984985 3182.0 774.071289 3038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121039 PEPMASS=407.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dehydroamorphigenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1 INCHI=InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZHDJHNSKUYZDCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121039 SCANS=18604 55.479221 2302.0 60.25251 2469.0 93.684082 2733.0 159.008835 10747.0 159.045593 5466.0 160.016541 4676.0 161.025192 19962.0 173.061478 5400.0 189.056046 3056.0 199.039978 3923.0 207.047714 3290.0 219.0466 3057.0 222.033035 10392.0 225.020416 3438.0 227.035217 10482.0 235.040024 12827.0 246.069351 3218.0 247.042267 3084.0 247.077164 4087.0 248.048477 3730.0 250.027664 22151.0 251.03569 9890.0 253.015747 24847.0 253.087799 11308.0 259.077454 14722.0 261.056702 5267.0 261.091492 4414.0 262.030396 2942.0 263.036011 13804.0 264.042328 13857.0 273.05484 3830.0 274.89389 31420.0 275.035797 17391.0 275.069336 6265.0 276.042603 12590.0 277.087372 4874.0 279.029388 14331.0 280.038452 4905.0 281.082214 24406.0 287.039215 3080.0 287.071259 17728.0 289.051849 6143.0 289.087708 3706.0 289.886017 3624.0 291.031281 4437.0 293.081238 3336.0 301.05127 10480.0 303.068298 24575.0 304.073669 3554.0 305.083191 17916.0 307.024963 15945.0 307.061005 5102.0 307.471313 2879.0 312.029388 3695.0 315.066803 6277.0 315.321411 2963.0 317.044128 3602.0 319.061646 11890.0 321.077148 29323.0 331.061798 14559.0 332.069916 10292.0 333.078217 20276.0 335.056213 18565.0 347.057343 10616.0 349.072083 56721.0 359.056183 5444.0 360.065369 4064.0 361.072266 4719.0 375.088104 19511.0 377.065857 143899.0 391.084656 6078.0 392.090942 144877.0 406.905579 6216.0 407.114594 504307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121040 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-13-7-9-16(10-8-13)27-20-19(21(29)24-12-23-20)26-22(27)30-11-18(28)25-17-6-4-5-14(2)15(17)3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WPRHUQPOKXGIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121040 SCANS=18605 63.697071 3273.0 67.700912 2984.0 71.26165 2973.0 82.392281 3648.0 92.37101 3880.0 105.241402 3553.0 107.08712 3911.0 120.044296 200401.0 130.065018 17420.0 134.096085 4414.0 144.080429 17332.0 145.088654 22237.0 148.075485 372697.0 150.036713 4501.0 157.075256 5406.0 158.059265 7195.0 160.074738 5973.0 161.367371 3966.0 162.036835 61209.0 164.053116 13712.0 169.075516 15119.0 172.086975 22702.0 175.032455 7321.0 184.087082 6194.0 185.094177 6201.0 188.070526 180740.0 188.090012 6410.0 189.047607 68132.0 190.031677 93023.0 193.043106 24168.0 198.064377 5480.0 202.042923 18723.0 204.007401 19832.0 205.01532 133771.0 209.794525 4043.0 211.074677 5831.0 212.081543 446789.0 213.089401 80667.0 216.059097 71120.0 216.101639 815567.0 217.04303 5149.0 228.057663 4465.0 230.037918 251742.0 237.076187 13292.0 238.084702 46802.0 239.091934 6152.0 244.053513 1753545.0 246.070435 4175.0 253.053452 20178.0 256.040619 3675.0 257.048584 214758.0 262.063873 71770.0 271.06427 1827742.0 299.059174 2684407.0 300.406189 3688.0 303.217041 4054.0 306.971893 3655.0 402.135468 5054.0 406.999512 3669.0 420.107361 1159300.0 717.752563 4163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121041 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-13-7-9-16(10-8-13)27-20-19(21(29)24-12-23-20)26-22(27)30-11-18(28)25-17-6-4-5-14(2)15(17)3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WPRHUQPOKXGIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121041 SCANS=18606 51.709129 2375.0 57.975208 80240.0 65.014076 121743.0 65.506149 2540.0 65.998123 70817.0 68.013748 11371.0 73.960518 2697.0 80.236443 2555.0 92.025269 70916.0 92.387009 2871.0 93.009323 3308.0 95.978104 2847.0 96.986427 5000.0 104.295761 3084.0 131.061096 4506.0 135.03154 3123.0 136.221451 3021.0 146.961044 2599.0 155.061584 706115.0 156.057114 6668.0 158.06105 58557.0 182.072266 46574.0 187.033234 33400.0 192.048981 58998.0 197.059433 50914.0 198.066788 21521.0 209.08046 11245.0 214.04538 5062.0 223.064575 3616.0 225.078278 617270.0 228.023224 20401.0 230.038223 3494.0 236.071243 11680.0 241.073853 28349.0 246.142838 2789.0 255.004196 5013.0 255.034714 175025.0 256.042603 254652.0 257.050323 207595.0 263.816101 2789.0 269.049835 17275.0 271.065979 39031.0 281.548096 2953.0 294.750305 3075.0 297.044952 47060.0 303.250671 4748.0 344.150604 34726.0 350.964508 2803.0 393.670349 2840.0 418.134613 300585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121042 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-13-7-9-16(10-8-13)27-20-19(21(29)24-12-23-20)26-22(27)30-11-18(28)25-17-6-4-5-14(2)15(17)3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WPRHUQPOKXGIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121042 SCANS=18607 88.526108 2584.0 110.668869 2765.0 118.64077 3253.0 126.892014 2766.0 136.192505 4417.0 157.948227 3365.0 164.252777 2892.0 164.696732 2748.0 170.987793 3156.0 190.363541 2913.0 220.618668 3974.0 229.326019 2795.0 249.073792 4085.0 279.030823 130960.0 280.037445 40044.0 289.069122 4898.0 321.039185 11429.0 322.375336 3112.0 401.028198 3126.0 439.72821 4425.0 442.130249 2666652.0 444.551117 2850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121043 PEPMASS=837.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-13-7-9-16(10-8-13)27-20-19(21(29)24-12-23-20)26-22(27)30-11-18(28)25-17-6-4-5-14(2)15(17)3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WPRHUQPOKXGIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121043 SCANS=18608 58.441101 3052.0 59.917 3138.0 59.942959 3394.0 65.014091 13845.0 65.997864 4241.0 66.747673 3877.0 68.046013 3647.0 73.957489 5075.0 83.735962 3359.0 92.025368 4340.0 100.786781 3215.0 104.291847 5271.0 155.06163 88153.0 158.061234 7628.0 192.048523 6057.0 225.054642 4804.0 225.078232 59407.0 255.033279 19138.0 256.042572 36785.0 257.049652 21934.0 297.040649 4037.0 303.234772 19319.0 418.134155 132929.0 440.115845 6683.0 458.068939 3692.0 515.63739 3399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121044 PEPMASS=381.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-[(4-hydroxyquinazolin-2-ylthio)methyl]chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CSc3nc(O)c4ccccc4n3)c2c1 INCHI=InChI=1S/C20H16N2O4S/c1-2-25-13-7-8-17-15(10-13)12(9-18(23)26-17)11-27-20-21-16-6-4-3-5-14(16)19(24)22-20/h3-10H,2,11H2,1H3,(H,21,22,24) INCHIAUX=IVVZLZKSGWCDFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121044 SCANS=18609 55.054749 4374.0 57.07029 52764.0 58.073559 18703.0 59.9907 8790.0 68.40966 3643.0 74.869591 3619.0 75.001427 454758.0 75.997993 3304.0 76.001152 8016.0 76.004768 21993.0 82.36055 3676.0 84.080811 14938.0 84.985443 4167.0 89.042084 30225.0 90.033829 24776.0 91.054283 38172.0 92.04937 4726.0 93.069878 3505.0 98.703392 4784.0 102.011978 254380.0 102.019707 8343.0 103.008614 4839.0 103.015244 25285.0 103.054169 5823.0 107.791763 4481.0 116.052727 154536.0 117.045097 25822.0 117.056213 48123.0 119.04126 4649.0 119.049294 71330.0 120.044342 72157.0 122.469009 3707.0 133.064667 3802.0 134.226395 3933.0 135.043961 5744.0 137.059021 14964.0 138.065536 7330.0 139.070206 6351.0 141.048203 71838.0 142.052292 32853.0 143.051147 20447.0 144.054474 4115.0 145.03952 376991.0 146.023407 32724.0 147.043854 293606.0 148.051544 79295.0 149.054932 70504.0 158.074539 4816722.0 159.078018 2376711.0 160.063309 6107.0 161.999969 5081.0 162.067001 6314.0 163.050125 14226.0 165.053696 6079.0 166.060135 15896.0 167.064819 4333.0 175.038986 41798.0 175.075119 92074.0 176.046997 25745.0 178.019791 28905.0 179.015518 6702.0 179.065842 4387.0 180.077271 18990.0 181.048248 13579.0 181.085709 2068935.0 182.089142 2130908.0 184.054977 4222.0 190.062256 23600.0 191.066635 37097.0 192.074036 15205.0 193.048767 4920.0 194.05249 5833.0 195.101044 31195.0 196.105652 39914.0 203.070587 27260.0 204.078018 15169.0 207.047348 45614.0 208.071503 8478.0 209.025513 7213.0 209.075302 14391.0 221.079636 5778.0 222.083557 17148.0 223.096237 129492.0 224.099564 195925.0 235.043762 4294.0 237.057755 43929.0 267.04718 15026.0 276.065247 5854.0 277.071716 36518.0 291.075989 23523.0 304.09552 6787.0 305.103973 57131.0 307.053314 15084.0 315.429016 4106.0 319.069214 14963.0 319.108185 8277.0 335.047821 191537.0 338.083649 21922.0 349.139557 38979.0 363.079102 168145.0 381.090118 832169.0 381.166351 3994206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121045 PEPMASS=379.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-[(4-hydroxyquinazolin-2-ylthio)methyl]chromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CSc3nc(O)c4ccccc4n3)c2c1 INCHI=InChI=1S/C20H16N2O4S/c1-2-25-13-7-8-17-15(10-13)12(9-18(23)26-17)11-27-20-21-16-6-4-3-5-14(16)19(24)22-20/h3-10H,2,11H2,1H3,(H,21,22,24) INCHIAUX=IVVZLZKSGWCDFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121045 SCANS=18610 56.668739 2343.0 57.975231 189006.0 58.978451 3317.0 64.896912 2352.0 68.995399 5100.0 72.986473 15804.0 82.392906 3235.0 92.37104 2807.0 113.989616 4280.0 118.966309 5281.0 132.25592 2765.0 136.197556 2863.0 136.2491 2630.0 142.65448 2776.0 146.03714 10484.0 146.961411 112032.0 146.973953 5248.0 150.032043 23072.0 151.036102 11797.0 156.060333 22727.0 157.062607 14209.0 164.047638 3080.0 165.055984 71440.0 166.059189 58324.0 174.956146 155855.0 175.076752 4376.0 176.005203 13380.0 177.013 12098.0 179.071457 4319.0 180.075195 6190.0 189.012436 5375.0 189.043945 11868.0 190.049469 37603.0 191.054565 21926.0 204.067017 65971.0 205.070206 83598.0 206.004471 32510.0 231.001465 3961.0 233.055969 60102.0 234.060242 72213.0 235.043488 34150.0 242.943848 56291.0 242.986588 3983.0 247.072815 16544.0 248.079056 71821.0 249.083694 92763.0 260.060425 3361.0 261.068817 4338.0 263.103912 95834.0 264.107056 197820.0 288.053986 10193.0 289.062622 68149.0 289.097687 3360.0 290.06958 104994.0 291.077484 4161.0 305.03894 11493.0 305.094147 3006.0 306.04834 30060.0 307.030823 4910.0 316.049042 58893.0 317.057709 36257.0 319.109344 15075.0 326.270538 2947.0 345.087219 10983.0 350.036713 5340.0 352.886292 3079.0 378.985291 23594.0 379.076477 311357.0 379.152771 685316.0 644.686218 2973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121046 PEPMASS=403.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-ethoxy-4-[(4-hydroxyquinazolin-2-ylthio)methyl]chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CSc3nc(O)c4ccccc4n3)c2c1 INCHI=InChI=1S/C20H16N2O4S/c1-2-25-13-7-8-17-15(10-13)12(9-18(23)26-17)11-27-20-21-16-6-4-3-5-14(16)19(24)22-20/h3-10H,2,11H2,1H3,(H,21,22,24) INCHIAUX=IVVZLZKSGWCDFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121046 SCANS=18611 70.992523 2771.0 73.940498 2652.0 89.511887 2403.0 118.629227 3491.0 138.923111 2660.0 160.733215 3004.0 167.021317 2757.0 195.290955 2899.0 200.001831 5528.0 208.776016 6968.0 257.02533 4506.0 319.074402 2668.0 356.032532 2926.0 403.07193 1815209.0 403.147552 832345.0 644.953369 2962.0 718.70697 3039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121047 PEPMASS=391.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-cyano-N-(2-indol-3-ylethyl)-3-(5-morpholin-4-yl(2-furyl))prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(N2CCOCC2)o1)C(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H22N4O3/c23-14-17(13-18-5-6-21(29-18)26-9-11-28-12-10-26)22(27)24-8-7-16-15-25-20-4-2-1-3-19(16)20/h1-6,13,15,25H,7-12H2,(H,24,27)/b17-13+ INCHIAUX=GAEVIVZGXCUYEX-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121047 SCANS=18612 56.04998 3635.0 70.028664 3900.0 74.085968 3247.0 77.03891 4101.0 79.054131 17946.0 80.013474 4202.0 80.049316 4803.0 84.044548 7608.0 86.059914 12784.0 88.075798 6775.0 90.033852 6375.0 91.054512 5463.0 92.049759 27805.0 93.057243 4412.0 94.065018 16984.0 95.551857 2957.0 97.052223 3761.0 103.054733 4382.0 104.04937 142410.0 105.044647 6002.0 106.06485 42576.0 108.044144 4107.0 110.059723 5898.0 116.049202 5167.0 117.044312 18712.0 117.05674 3446.0 118.027649 3750.0 118.064941 44111.0 118.658577 3860.0 119.035538 3369.0 119.060249 27651.0 120.044151 23616.0 120.080742 28297.0 121.083649 3125.0 122.060097 36186.0 124.075256 4822.0 130.064804 67864.0 131.060196 319135.0 132.044205 101933.0 132.068192 37875.0 133.039841 4044.0 133.052032 5366.0 133.075409 14503.0 134.059998 7605.0 143.072906 13581.0 144.080643 165401.0 145.039749 50893.0 145.075867 31468.0 146.023346 4644.0 146.047958 4118.0 146.059875 20694.0 146.083786 21898.0 147.05513 138790.0 147.068344 5014.0 147.091339 168434.0 148.075455 6416.0 149.023285 14674.0 151.55603 3732.0 157.038727 4621.0 157.075668 5912.0 159.018814 62467.0 159.055054 54037.0 160.039108 4399.0 160.062363 16199.0 161.034271 7945.0 161.070648 4083.0 173.033966 12524.0 173.070541 18426.0 175.049469 20694.0 175.086411 391169.0 176.070419 4609.0 185.068817 4014.0 185.411392 3322.0 187.049194 19057.0 187.08667 4588.0 188.083115 18894.0 190.062286 15863.0 191.070068 5509.0 203.081085 359747.0 205.085342 41527.0 205.097626 19587.0 206.094131 4737.0 219.101013 5903.0 231.075989 7035073.0 234.075317 5617.0 247.094604 5589.0 248.096161 7662.0 264.122925 5096.0 270.977448 3464.0 271.536194 3361.0 276.004333 4765.0 329.59491 3272.0 336.691711 3289.0 345.037964 19806.0 391.030975 40769.0 391.174011 136717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121048 PEPMASS=413.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-cyano-N-(2-indol-3-ylethyl)-3-(5-morpholin-4-yl(2-furyl))prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(N2CCOCC2)o1)C(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H22N4O3/c23-14-17(13-18-5-6-21(29-18)26-9-11-28-12-10-26)22(27)24-8-7-16-15-25-20-4-2-1-3-19(16)20/h1-6,13,15,25H,7-12H2,(H,24,27)/b17-13+ INCHIAUX=GAEVIVZGXCUYEX-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121048 SCANS=18613 51.603561 3300.0 52.084831 2865.0 100.3554 3260.0 118.647324 2760.0 133.477631 2750.0 138.994156 15748.0 144.080688 4626.0 146.148117 2816.0 208.941757 4977.0 326.089569 11465.0 340.458801 3782.0 413.157593 4966196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121049 PEPMASS=435.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-2-cyano-N-(2-indol-3-ylethyl)-3-(5-morpholin-4-yl(2-furyl))prop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(N2CCOCC2)o1)C(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H22N4O3/c23-14-17(13-18-5-6-21(29-18)26-9-11-28-12-10-26)22(27)24-8-7-16-15-25-20-4-2-1-3-19(16)20/h1-6,13,15,25H,7-12H2,(H,24,27)/b17-13+ INCHIAUX=GAEVIVZGXCUYEX-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121049 SCANS=18614 55.163738 2703.0 55.979099 2399.0 64.018707 2284.0 65.997993 3086.0 68.995361 3725.0 75.947212 2375.0 90.034943 21743.0 92.197197 2689.0 92.381554 2494.0 104.294487 2728.0 112.984909 2585.0 116.013947 25543.0 118.996033 2340.0 131.48204 2470.0 185.071793 20789.0 203.082031 31975.0 244.610031 2208.0 389.16156 127430.0 389.219879 4120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121050 PEPMASS=389.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-2-cyano-N-(2-indol-3-ylethyl)-3-(5-morpholin-4-yl(2-furyl))prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(N2CCOCC2)o1)C(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H22N4O3/c23-14-17(13-18-5-6-21(29-18)26-9-11-28-12-10-26)22(27)24-8-7-16-15-25-20-4-2-1-3-19(16)20/h1-6,13,15,25H,7-12H2,(H,24,27)/b17-13+ INCHIAUX=GAEVIVZGXCUYEX-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121050 SCANS=18615 50.002949 3067.0 58.9781 2683.0 59.013241 11306.0 64.018761 45440.0 65.002724 4566.0 65.013962 6257.0 65.997978 31033.0 68.050011 2675.0 74.003143 12072.0 88.01889 22455.0 90.034653 355059.0 92.013901 11408.0 92.050598 3643.0 101.664452 2649.0 115.030037 11910.0 116.014008 308883.0 116.050346 19380.0 118.029716 17867.0 118.663551 2975.0 120.254677 2444.0 121.670731 2807.0 131.037292 12031.0 131.061401 21204.0 132.032822 5992.0 133.039841 3112.0 134.024582 20291.0 144.04541 15605.0 145.040909 6138.0 146.060547 3741.0 157.040192 23106.0 158.048248 5725.0 159.020111 33979.0 159.056534 18680.0 159.092773 39204.0 173.071991 4772.0 185.03508 4215.0 185.071945 187033.0 203.082535 501270.0 205.09726 5856.0 208.84462 11823.0 236.542923 2769.0 246.087769 30519.0 247.071823 19891.0 257.57608 2907.0 260.082489 5839.0 270.970093 3484.0 290.981873 3280.0 297.368439 3235.0 302.094055 16488.0 304.982513 17052.0 322.155975 3284.0 324.991486 3665.0 369.002899 3638.0 389.161743 809553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121051 PEPMASS=392.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3, 2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C19H18FNO7/c1-25-6-7-26-19(24)15-14(11-4-2-3-5-12(11)20)17-16(28-18(15)21)13(23)8-10(9-22)27-17/h2-5,8,14,22H,6-7,9,21H2,1H3 INCHIAUX=WKANKAPDOZGYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121051 SCANS=18616 55.01833 36905.0 57.033989 7194.0 59.049591 75416.0 62.847778 3011.0 63.700249 3251.0 67.018272 26567.0 68.931686 2917.0 68.997482 13671.0 71.013008 3103.0 73.028732 4395.0 73.945419 2867.0 81.694679 3140.0 83.012947 44322.0 85.028458 28953.0 89.038727 128615.0 95.012779 15011.0 97.028427 7461.0 101.023323 31793.0 103.054131 27873.0 104.271873 3683.0 104.902863 2881.0 109.0448 502243.0 111.007477 6658.0 113.022903 6069.0 117.033447 14201.0 121.044579 19692.0 123.02388 67979.0 123.060257 17959.0 124.015343 4649.0 125.023033 17427.0 128.06163 2961.0 131.049088 13983.0 133.044815 26749.0 134.052704 3100.0 135.060364 4126.0 137.039429 34916.0 143.033997 3557.0 145.028641 6292.0 145.064606 19102.0 146.052643 14321.0 147.025238 3146.0 147.060333 182627.0 149.039688 154790.0 151.05452 6883.0 155.048523 22573.0 155.060837 6122.0 158.040039 5390.0 159.043991 17357.0 159.060059 18443.0 161.039307 24792.0 163.055359 5209.0 164.049957 5135.0 165.034683 36228.0 171.05983 4144.0 173.040421 7111.0 173.05954 24800.0 174.034988 7447.0 175.055298 330811.0 177.0345 4155.0 183.044159 20976.0 185.040085 12559.0 185.062012 3048.0 186.071243 3692.0 187.01918 7601.0 187.055359 12127.0 188.05072 5071.0 189.035568 3633.0 193.065094 22540.0 200.048798 14904.0 201.0354 4787.0 201.054749 86474.0 202.042435 19984.0 203.05014 250883.0 204.057678 5639.0 213.034698 13035.0 214.065933 13198.0 215.05098 4737.0 217.06485 6892.0 218.038239 3108.0 219.044968 16874.0 220.052399 16079.0 221.060715 78706.0 229.049316 1002497.0 230.059036 3349.0 231.045074 19157.0 232.054413 5481.0 233.060944 12091.0 242.061493 12973.0 243.04538 5887.0 245.059753 38298.0 247.039383 3750.0 249.055359 659523.0 250.062851 138980.0 259.162659 3693.0 261.054291 5357.0 266.948059 3143.0 270.056 17527.0 273.056 15827.0 286.051849 6166.0 288.066986 22844.0 289.049377 53889.0 290.079956 4862.0 298.051422 20470.0 299.033478 12593.0 316.061005 1176981.0 320.696655 3082.0 334.072113 22298.0 347.091644 65362.0 374.101532 4340.0 392.113342 880291.0 407.205658 2996.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121052 PEPMASS=414.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3, 2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C19H18FNO7/c1-25-6-7-26-19(24)15-14(11-4-2-3-5-12(11)20)17-16(28-18(15)21)13(23)8-10(9-22)27-17/h2-5,8,14,22H,6-7,9,21H2,1H3 INCHIAUX=WKANKAPDOZGYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121052 SCANS=18617 50.742619 2515.0 82.389137 2815.0 92.365379 2777.0 99.041389 10456.0 157.949036 2746.0 207.417374 2344.0 229.049454 12012.0 271.037445 16205.0 338.042999 297365.0 414.095428 273324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121053 PEPMASS=390.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3, 2-b]pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C19H18FNO7/c1-25-6-7-26-19(24)15-14(11-4-2-3-5-12(11)20)17-16(28-18(15)21)13(23)8-10(9-22)27-17/h2-5,8,14,22H,6-7,9,21H2,1H3 INCHIAUX=WKANKAPDOZGYJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121053 SCANS=18618 52.227402 2256.0 53.74099 2067.0 65.998192 408970.0 69.525307 2099.0 141.019287 5110.0 142.051041 165875.0 167.456436 2286.0 185.404297 2933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121054 PEPMASS=418.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1 INCHI=InChI=1S/C22H19N5O4/c1-24-19-18(20(29)25(2)22(24)30)26-12-17(13-4-10-16(31-3)11-5-13)27(21(26)23-19)14-6-8-15(28)9-7-14/h4-12,28H,1-3H3 INCHIAUX=OXWWDAFCLOTROR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121054 SCANS=18619 54.0341 5188.0 59.408421 4031.0 62.978481 2896.0 63.83194 3534.0 65.038933 3710.0 69.045067 14341.0 81.044891 3533.0 81.999313 3216.0 82.410683 3624.0 96.05555 17452.0 101.465889 3275.0 103.054092 4685.0 104.301781 3777.0 105.033501 4006.0 107.048622 6646.0 108.044258 22711.0 109.051193 3935.0 117.033234 13907.0 119.036507 5188.0 119.049103 29451.0 120.044357 92709.0 121.064613 76171.0 132.044281 87173.0 132.05687 245855.0 133.039246 16655.0 133.052094 15854.0 133.063812 26264.0 134.048309 8744.0 134.059586 72513.0 136.234283 3918.0 142.052032 16647.0 144.044464 4091.0 144.068451 4781.0 145.052505 4744.0 146.060013 205310.0 147.055222 6471.0 147.067505 19054.0 148.075912 7737.0 158.00174 4691.0 158.046021 8486.0 158.059937 134118.0 159.054947 108530.0 159.068085 78022.0 160.061966 3571.0 160.075745 78717.0 161.070908 21706.0 162.055435 17633.0 170.047195 7643.0 170.071808 7220.0 171.054947 17665.0 171.079224 14044.0 172.062851 24089.0 172.076859 4884.0 173.055618 8145.0 173.070969 146702.0 174.066299 4878.0 177.065781 253370.0 182.072342 7045.0 183.079208 15218.0 184.048996 7847.0 185.05452 4770.0 185.071228 79785.0 186.078873 4621.0 187.086838 35446.0 191.057388 136237.0 195.067947 8786.0 196.05043 5709.0 196.075134 15253.0 197.081284 5262.0 198.065659 30164.0 199.073456 127702.0 199.092178 4385.0 200.08345 13638.0 201.077927 4648.0 207.066589 6639.0 208.075577 4675.0 209.084015 6839.0 210.090652 8747.0 211.075012 19093.0 213.065857 28026.0 213.090347 19690.0 214.048782 7124.0 214.096741 70800.0 220.076126 6344.0 222.078049 74212.0 223.06308 18572.0 224.069901 95001.0 225.077103 53207.0 226.085312 62286.0 227.068604 8310.0 234.078751 20988.0 235.062439 7591.0 235.085495 4829.0 236.071701 5556.0 237.104034 14581.0 238.085098 84386.0 239.093857 52169.0 240.101089 28886.0 242.091843 16680.0 248.081604 8667.0 249.089355 362138.0 250.071701 89430.0 251.085815 16010.0 260.081848 39303.0 261.088287 5167.0 262.097717 56472.0 263.107086 36415.0 264.08728 26721.0 264.117188 4817.0 265.097626 158536.0 266.106323 28985.0 268.095032 4294.0 273.0896 8416.0 274.097351 6870.0 276.076477 44988.0 277.083008 117875.0 279.113251 33130.0 280.107697 137039.0 289.108887 186940.0 290.11911 123300.0 291.099884 109018.0 292.107666 1365854.0 301.108734 16947.0 303.090271 20803.0 304.107666 146578.0 305.114807 33027.0 306.123138 264897.0 317.103149 181662.0 318.110687 467208.0 331.08255 28331.0 332.115234 4962.0 333.134125 1746583.0 334.119995 8176.0 345.096985 88317.0 346.105499 1070381.0 361.128967 560162.0 374.124359 8766.0 403.12738 17247.0 418.15033 5082983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121055 PEPMASS=416.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1 INCHI=InChI=1S/C22H19N5O4/c1-24-19-18(20(29)25(2)22(24)30)26-12-17(13-4-10-16(31-3)11-5-13)27(21(26)23-19)14-6-8-15(28)9-7-14/h4-12,28H,1-3H3 INCHIAUX=OXWWDAFCLOTROR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121055 SCANS=18620 57.997551 2757.0 66.766747 2534.0 82.427971 3385.0 90.034363 6459.0 93.301933 3035.0 117.03447 40281.0 118.029846 436167.0 122.035667 3680.0 126.712601 2831.0 156.030518 3320.0 157.040146 6634.0 164.034485 5558.0 179.057571 54486.0 183.044556 5318.0 198.067719 10573.0 199.062424 32526.0 204.052124 11563.0 208.052734 36692.0 211.03923 23552.0 214.050415 3060.0 218.637772 2817.0 222.055466 26402.0 226.061646 16906.0 227.057312 50735.0 241.060303 34621.0 256.084015 222003.0 257.068268 5046.0 260.059265 3682.0 261.066345 5870.0 263.058502 5651.0 267.051697 6483.0 268.060699 67136.0 269.055511 53425.0 270.076477 3283.0 274.065369 3123.0 283.081879 146839.0 284.078827 846210.0 287.069458 3369.0 289.085602 14904.0 294.061615 4743.0 301.072235 4639.0 308.078644 15335.0 309.086426 86647.0 324.110809 11138.0 343.082581 4182.0 344.088257 5615.0 346.10437 4065.0 358.096588 11200.0 372.109314 50860.0 373.116302 15390.0 374.1008 21358.0 386.088654 16281.0 400.104431 52858.0 401.112793 70719.0 416.136414 1279954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121056 PEPMASS=462.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1 INCHI=InChI=1S/C22H19N5O4/c1-24-19-18(20(29)25(2)22(24)30)26-12-17(13-4-10-16(31-3)11-5-13)27(21(26)23-19)14-6-8-15(28)9-7-14/h4-12,28H,1-3H3 INCHIAUX=OXWWDAFCLOTROR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121056 SCANS=18621 60.559261 2438.0 63.466591 2524.0 64.890503 2763.0 104.329872 2608.0 117.034309 3001.0 117.112289 2784.0 117.832024 2778.0 118.0298 40773.0 118.70417 3395.0 120.961937 2350.0 137.24704 2702.0 159.644257 2558.0 177.592041 2872.0 179.057999 4434.0 247.049515 2508.0 256.0849 11111.0 283.081665 11962.0 284.078552 76383.0 309.086029 3482.0 390.113464 3116.0 400.102142 4433.0 401.111115 11383.0 416.1362 121934.0 434.480804 3029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121057 PEPMASS=835.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(4-hydroxyphenyl)-7-(4-methoxyphenyl)-1,3-dimethyl-1,3,5-trihydro-4-imidazol ino[1,2-h]purine-2,4-dione CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1 INCHI=InChI=1S/C22H19N5O4/c1-24-19-18(20(29)25(2)22(24)30)26-12-17(13-4-10-16(31-3)11-5-13)27(21(26)23-19)14-6-8-15(28)9-7-14/h4-12,28H,1-3H3 INCHIAUX=OXWWDAFCLOTROR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121057 SCANS=18622 92.389877 5794.0 107.141327 3607.0 119.469872 3647.0 120.04409 8431.0 121.064827 52064.0 132.04541 5817.0 132.056839 21485.0 133.064819 6531.0 134.060211 5713.0 146.059738 30176.0 157.097702 4015.0 157.995605 4805.0 158.059677 5223.0 159.054611 15185.0 159.0681 5400.0 160.075348 7348.0 162.183975 4363.0 173.070419 22888.0 177.066147 46513.0 185.071213 6560.0 191.057648 7187.0 198.066193 4716.0 199.073685 16074.0 214.097595 6687.0 222.080185 6192.0 224.070221 8427.0 225.077286 14812.0 226.086548 31005.0 238.086609 6029.0 239.093079 5310.0 249.088959 44941.0 250.074936 6689.0 253.069168 4290.0 262.096802 5776.0 265.095398 22724.0 277.082611 12619.0 280.106964 18111.0 289.107208 17167.0 290.116882 16845.0 291.101105 17086.0 292.107697 256162.0 304.108063 16969.0 305.115204 4179.0 306.124817 31542.0 310.093262 5810.0 317.103638 19463.0 318.110596 65763.0 333.133942 452510.0 345.095795 5473.0 346.10553 187236.0 361.129181 238315.0 403.125641 7286.0 418.150269 1192273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121058 PEPMASS=355.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-(methylethyl)-4H-pyrano[ 2,3-c]pyrazole-5-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)cc2c1OCO2 INCHI=InChI=1S/C18H18N4O4/c1-8(2)15-14-13(10(6-19)17(20)26-18(14)22-21-15)9-4-11(23-3)16-12(5-9)24-7-25-16/h4-5,8,13H,7,20H2,1-3H3,(H,21,22) INCHIAUX=NTCKKRUZZHJSGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121058 SCANS=18623 53.038849 3511.0 55.169491 2850.0 65.03891 5281.0 67.054237 12070.0 68.049553 13167.0 78.033897 3189.0 79.054161 4232.0 82.06543 26397.0 85.039597 13844.0 85.075867 5883.0 91.053833 5879.0 92.049332 20010.0 94.065086 13723.0 95.023621 2709.0 95.048798 6393.0 96.044121 4121.0 97.039543 24009.0 103.053558 3271.0 107.049042 17417.0 109.075897 34475.0 110.059601 6203.0 112.075783 3807.0 116.0494 6708.0 118.06498 14078.0 119.049217 6869.0 119.05938 2679.0 120.044327 3930.0 123.043877 3157.0 127.086868 22785.0 130.06514 2858.0 132.526031 3183.0 133.064316 4119.0 134.034882 3687.0 134.059921 5144.0 136.050537 21470.0 137.070892 226815.0 138.077606 3575.0 139.086304 12881.0 142.052841 3880.0 144.044098 16999.0 146.059875 42395.0 147.043793 4432.0 151.038849 108342.0 152.08168 3611.0 157.03978 3083.0 158.047287 18397.0 159.054779 6760.0 161.045929 81182.0 161.070541 24008.0 162.029617 3435.0 162.054749 6596.0 165.054749 31574.0 169.038803 3030.0 171.055435 4176.0 172.038803 18198.0 174.041275 10033.0 174.055603 40843.0 175.037506 3638.0 175.086441 12395.0 178.049896 21854.0 178.097153 28225.0 185.033295 4262.0 186.041733 3867.0 188.069321 16847.0 189.041718 17760.0 189.065506 74398.0 190.062698 60776.0 199.087677 3797.0 200.034409 23953.0 200.069214 5013.0 201.064285 5563.0 202.033264 20656.0 202.084259 4115.0 203.092606 178685.0 204.066513 6587.0 204.097 4947.0 205.049332 16136.0 212.070587 7218.0 214.036469 111583.0 214.085968 20049.0 215.043701 10331.0 216.089325 15792.0 217.060242 20511.0 218.869339 10736.0 219.075851 16681.0 220.06041 43022.0 228.064529 4296.0 229.060089 224232.0 230.044296 12103.0 230.083191 5132.0 231.039764 13560.0 231.111969 29563.0 232.047607 48303.0 242.080475 94655.0 243.077209 6658.0 244.059799 14266.0 244.098358 23239.0 246.061874 5333.0 246.111557 6291.0 247.070999 541818.0 253.062531 4395.0 254.031708 4985.0 256.060822 3998.0 257.06723 98329.0 257.089172 8429.0 258.076538 11938.0 259.070862 78078.0 259.106598 35176.0 271.057983 38827.0 272.065979 12150.0 272.091888 162185.0 273.087158 17406.0 274.09433 48914.0 275.104492 4112.0 283.108124 12458.0 285.073334 3585.0 286.081787 76425.0 289.117828 1257429.0 290.126007 65577.0 298.08197 4071.0 300.096924 15272.0 308.065125 5788.0 308.897552 6607.0 312.09671 6637.0 313.104919 25324.0 315.120392 15117.0 328.128571 189022.0 338.112213 32347.0 355.139496 1321018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121059 PEPMASS=377.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-(methylethyl)-4H-pyrano[ 2,3-c]pyrazole-5-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)C)c32)cc2c1OCO2 INCHI=InChI=1S/C18H18N4O4/c1-8(2)15-14-13(10(6-19)17(20)26-18(14)22-21-15)9-4-11(23-3)16-12(5-9)24-7-25-16/h4-5,8,13H,7,20H2,1-3H3,(H,21,22) INCHIAUX=NTCKKRUZZHJSGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121059 SCANS=18624 81.033348 2224.0 84.321808 2395.0 132.094131 2505.0 157.997498 2565.0 191.220016 2582.0 322.019836 2350.0 377.121307 188296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121060 PEPMASS=379.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=STK063823 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1 INCHIAUX=XYPPDQHBNJURHU-SSLRCSEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121060 SCANS=18625 52.096359 2971.0 92.401604 4031.0 104.313332 4612.0 131.030853 3448.0 222.619965 2960.0 297.144714 2901.0 321.709534 2848.0 379.245056 4061199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121061 PEPMASS=339.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=STK063823 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1 INCHIAUX=XYPPDQHBNJURHU-SSLRCSEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121061 SCANS=18626 53.03886 10299.0 55.05471 86368.0 57.034039 5288.0 57.070309 21749.0 65.039368 4456.0 67.054626 118646.0 69.033974 53355.0 69.066261 6150.0 69.070251 103665.0 71.049538 18687.0 71.425797 3308.0 72.277893 2904.0 78.335838 2620.0 79.054497 165455.0 81.033623 5320.0 81.070122 262926.0 82.424873 3743.0 83.049393 2098840.0 83.085701 18364.0 85.064842 13425.0 88.339394 3592.0 91.054283 93208.0 93.069977 430956.0 95.04924 12601.0 95.085602 245654.0 97.064873 60503.0 97.101418 6542.0 99.080772 5138.0 101.05909 3625.0 105.069893 188649.0 107.085472 448078.0 109.06469 32425.0 109.101196 182618.0 111.080177 39823.0 115.074852 3031.0 117.070137 20045.0 119.085602 133249.0 119.095078 5776.0 121.065102 16600.0 121.101173 240578.0 123.072037 3216.0 123.080238 26034.0 123.116676 77050.0 125.096024 28176.0 127.075844 15714.0 129.069717 14081.0 131.08551 59636.0 133.101105 180801.0 135.080505 18207.0 135.116776 135210.0 135.128204 5111.0 136.255722 3693.0 137.096146 43529.0 137.132629 19464.0 139.111801 29034.0 142.077774 5553.0 143.085464 32996.0 145.087479 5832.0 145.101059 97744.0 145.11348 4385.0 147.116776 98469.0 149.096283 57083.0 149.132416 411761.0 151.111923 34773.0 151.867523 3344.0 153.090576 42568.0 155.085403 7717.0 155.106415 25737.0 156.094131 4396.0 157.101089 45746.0 159.116669 79437.0 161.095749 3308.0 161.132324 45256.0 163.112091 29673.0 163.148102 14291.0 165.127731 18553.0 167.106583 298134.0 169.101685 14214.0 169.122437 29439.0 171.11644 34000.0 173.132355 45497.0 175.112015 6972.0 175.148087 73690.0 177.128006 13758.0 177.163681 26577.0 179.106812 3496.0 179.144058 5136.0 181.122742 19694.0 183.117157 14545.0 185.116959 445061.0 185.454926 3994.0 187.147705 50883.0 189.127808 5947.0 189.164246 18446.0 191.142548 5596.0 193.121384 4805.0 193.158951 18606.0 197.133118 14305.0 199.147797 27340.0 201.164154 19480.0 203.143784 5560.0 203.179138 12452.0 205.158432 36241.0 207.137299 3731.0 207.1745 17313.0 211.14888 13172.0 213.164368 13274.0 215.144562 4673.0 215.18071 11537.0 217.158737 5712.0 217.194748 5776.0 221.153854 5063.0 221.190948 5679.0 223.169724 7081.0 225.163956 12864.0 227.179504 23056.0 229.15976 6074.0 229.196854 13366.0 233.190445 12065.0 235.169708 3557.0 239.179291 7205.0 241.195557 16462.0 243.174713 5042.0 245.189682 37224.0 255.210236 37019.0 263.200653 28734.0 267.21106 28403.0 273.221039 107920.0 281.210724 59335.0 285.221008 78650.0 285.253815 4177.0 291.231598 108970.0 303.231079 101505.0 309.241913 218056.0 321.241241 57060.0 339.203186 12159.0 339.251801 105607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121062 PEPMASS=401.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=STK063823 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1 INCHIAUX=XYPPDQHBNJURHU-SSLRCSEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121062 SCANS=18627 57.403099 2102.0 64.549667 2107.0 66.762009 2758.0 66.779167 2342.0 69.33374 2364.0 92.403839 3632.0 220.696732 3637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121063 PEPMASS=357.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=STK063823 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1 INCHIAUX=XYPPDQHBNJURHU-SSLRCSEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121063 SCANS=18628 50.9356 2539.0 55.054779 16955.0 67.054703 23634.0 69.070213 21554.0 71.049568 3995.0 79.054382 20498.0 81.070229 53604.0 82.418854 2639.0 83.049423 57116.0 83.085587 4409.0 85.064903 2618.0 86.027458 2510.0 91.054359 17410.0 93.070038 54065.0 95.0495 2909.0 95.08564 61929.0 97.064987 22972.0 102.759323 2891.0 105.069969 53966.0 107.085403 51047.0 109.101128 31508.0 111.080162 3659.0 115.076202 2241.0 117.069878 12787.0 119.085533 47820.0 121.101303 45040.0 123.079803 3500.0 123.116966 10855.0 124.048538 2610.0 125.096138 3108.0 128.061401 3045.0 129.070251 11879.0 131.085358 29003.0 133.10112 33590.0 135.116959 18272.0 137.097137 3793.0 137.132751 3385.0 141.071106 2417.0 141.090775 3126.0 142.076767 2911.0 143.08551 25132.0 145.100922 60254.0 147.116623 25734.0 149.132401 24234.0 151.111801 4212.0 156.093445 2349.0 157.101364 30384.0 159.102936 4227.0 159.116699 47554.0 161.132645 14886.0 163.148239 5953.0 167.106293 5584.0 169.1017 11007.0 171.11676 28181.0 173.131958 21617.0 175.147781 22021.0 177.127823 4349.0 177.163773 3829.0 182.108627 3485.0 183.117081 10381.0 185.117905 19203.0 185.132553 22895.0 187.148178 13558.0 189.16391 10338.0 191.143295 3515.0 197.13237 10054.0 199.148438 15665.0 201.163651 10232.0 203.14267 10041.0 205.158951 5575.0 207.174377 16118.0 210.121338 4734.0 211.148636 4977.0 213.164551 5292.0 215.142731 3125.0 223.170288 5149.0 225.164154 3753.0 227.179764 10036.0 233.15596 3566.0 239.178619 3076.0 241.194702 6134.0 245.190002 24886.0 255.210327 28272.0 257.227905 3382.0 267.210022 16538.0 273.220764 60009.0 275.236694 3034.0 285.22049 49001.0 291.23172 23217.0 303.230835 67640.0 303.265778 4353.0 309.241974 17369.0 321.24057 39437.0 339.251892 11799.0 357.214661 4783.0 357.265717 4283.0 360.71936 2574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121064 PEPMASS=391.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=STK063823 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2 INCHI=InChI=1S/C20H36O5/c1-14-4-5-15-17(2,12-22)16(24)6-7-18(15,3)20(14)9-8-19(13-23,25-20)10-11-21/h14-16,21-24H,4-13H2,1-3H3/t14-,15?,16+,17+,18+,19?,20+/m1/s1 INCHIAUX=XYPPDQHBNJURHU-SSLRCSEFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121064 SCANS=18629 50.521061 1985.0 57.302448 2186.0 73.978989 2968.0 74.186363 2534.0 81.297043 1992.0 84.475731 2170.0 92.410072 2757.0 110.903458 2255.0 112.197403 2370.0 116.75267 2385.0 158.026596 3285.0 221.130585 2350.0 254.905228 2835.0 349.189087 2494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121065 PEPMASS=304.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-iodo-1,3-dimethyl-1,3-dihydropurine-2,6-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc(I)[nH]c2n(C)c1=O INCHI=InChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) INCHIAUX=LQDFDEBMWZCIKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121065 SCANS=18630 50.982899 2080.0 59.82185 2238.0 60.134621 2450.0 66.009438 62275.0 73.970337 3124.0 78.009323 3480.0 84.961113 2255.0 106.004807 2715.0 115.038902 2528.0 118.965988 11156.0 126.904831 82948.0 141.501587 2579.0 146.961014 74418.0 166.049606 5294.0 174.956039 47871.0 194.043961 4644.0 219.939209 3177.0 247.932358 83928.0 262.040192 2450.0 265.94342 2596.0 289.930786 146421.0 304.953918 646180.0 348.269165 2422.0 369.354034 2538.0 548.145325 2528.0 608.750183 3084.0 630.150391 2550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121066 PEPMASS=306.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-iodo-1,3-dimethyl-1,3-dihydropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc(I)[nH]c2n(C)c1=O INCHI=InChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) INCHIAUX=LQDFDEBMWZCIKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121066 SCANS=18631 55.029461 12544.0 55.647968 2922.0 55.973461 2593.0 57.93528 3313.0 67.029427 55368.0 68.037277 49146.0 69.045067 431843.0 78.182343 2793.0 78.239616 2852.0 84.03215 5295.0 92.382858 4005.0 93.008148 2833.0 93.853798 2736.0 94.040024 43126.0 95.047852 208613.0 97.039978 6132.0 101.059639 2545.0 104.290672 3682.0 110.034927 27709.0 111.042763 3953.0 113.034348 4540.0 119.64608 2980.0 122.03476 257747.0 123.042572 171348.0 126.903397 3180.0 135.06604 3153.0 140.045441 3240.0 141.052887 27527.0 151.061356 65123.0 152.0457 28715.0 153.914719 42822.0 167.930313 14287.0 179.056244 13140.0 179.930527 4036.0 180.063568 46173.0 180.925995 21131.0 190.906357 3010.0 192.925644 6381.0 194.941116 43775.0 195.050812 27935.0 208.92038 26138.0 212.4366 3437.0 220.92012 52535.0 221.95192 499784.0 234.923798 3389.0 248.764526 2774.0 249.946732 1202007.0 262.97876 13035.0 267.957062 133535.0 306.967926 2374784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121067 PEPMASS=328.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-iodo-1,3-dimethyl-1,3-dihydropurine-2,6-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2nc(I)[nH]c2n(C)c1=O INCHI=InChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) INCHIAUX=LQDFDEBMWZCIKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121067 SCANS=18632 52.67495 2406.0 98.984154 51234.0 123.847397 2677.0 124.401321 2494.0 174.99144 4274.0 176.988174 2780.0 212.928726 2500.0 226.893738 4156.0 243.870941 2760.0 261.895477 2177.0 313.267975 2188.0 328.949951 802288.0 346.958588 4579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121068 PEPMASS=422.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-2-[(tert-butoxy)carbonylamino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]prop anoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O INCHI=InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1 INCHIAUX=KPGVUOQMOHGHEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121068 SCANS=18633 56.049782 4890.0 57.070099 6385.0 67.041763 5706.0 69.045036 122472.0 70.028671 5094.0 81.04454 15648.0 82.029007 22381.0 82.052757 66731.0 83.060532 79433.0 93.044724 83257.0 94.052467 5317.0 97.039543 14443.0 99.054802 11336.0 103.029167 41778.0 108.044067 4395.0 109.039597 29944.0 110.047562 5191.0 132.043854 5765.0 138.042343 6775.0 150.04129 2974.0 155.060196 4532.0 157.075165 5821.0 162.042007 39213.0 164.044632 6040.0 165.028763 13118.0 166.03717 27942.0 168.039764 6140.0 169.076218 23284.0 178.024689 35922.0 180.039963 15940.0 183.079376 5433.0 184.086746 316594.0 189.067017 44417.0 200.059555 5176.0 200.08194 13007.0 201.053726 3940.0 201.076889 4619.0 202.060257 25169.0 203.068863 212264.0 204.063614 12630.0 205.036453 3445.0 213.052719 12355.0 213.076294 6525.0 214.062241 42803.0 215.054886 22716.0 215.070633 14006.0 216.077057 6296.0 217.047272 14316.0 217.071152 12997.0 219.063553 30531.0 229.047455 6305.0 229.071579 114941.0 230.081024 42532.0 231.074112 3922.0 233.066193 13823.0 235.058594 5899.0 243.076645 3553.0 245.04364 4770.0 246.074295 4400.0 247.058701 4303.0 249.061035 29912.0 261.061157 5983.0 262.069031 193728.0 276.072113 853533.0 277.055908 14458.0 305.048035 4330.0 322.077454 1068404.0 366.067139 270690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121069 PEPMASS=420.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-2-[(tert-butoxy)carbonylamino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]prop anoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O INCHI=InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1 INCHIAUX=KPGVUOQMOHGHEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121069 SCANS=18634 57.31665 2459.0 60.55278 2738.0 64.019012 3789.0 65.014236 15455.0 67.030006 4894.0 68.013863 2400.0 73.971024 3581.0 77.013947 2949.0 87.052177 2858.0 91.029999 14524.0 93.045776 4874.0 95.014923 3654.0 95.025002 135138.0 95.031776 5219.0 102.022659 4619.0 104.314034 3057.0 105.022293 5556.0 115.02993 4265.0 116.025703 3699.0 118.684883 3144.0 119.025513 13903.0 132.033005 27680.0 134.036316 23124.0 137.03595 12377.0 144.020599 14851.0 145.040192 8638.0 146.03598 17200.0 146.048004 3987.0 147.020172 40125.0 147.043671 6090.0 148.028519 3611.0 156.034271 3617.0 157.028397 16558.0 158.036102 10470.0 160.015289 5486.0 161.035599 5451.0 162.031052 87204.0 162.045288 4582.0 163.015503 14165.0 167.010223 5999.0 170.03624 26784.0 171.043991 73343.0 171.060074 2808.0 175.038834 3505.0 176.033981 23710.0 177.018768 18648.0 177.042145 16564.0 178.026184 10519.0 182.021088 5284.0 182.050293 3969.0 186.031403 13133.0 187.026337 113316.0 188.046295 6102.0 189.042328 16108.0 191.05751 6388.0 200.046844 4665.0 201.042099 315309.0 202.048767 5326.0 203.022369 11012.0 203.057785 50441.0 204.042816 3143.0 207.028442 3074.0 212.046677 31813.0 213.040741 3361.0 217.049683 12860.0 228.041306 167473.0 229.036896 56586.0 230.068832 5171.0 231.052765 10919.0 232.037109 4574.0 241.037491 5389.0 245.067184 4399.0 247.046341 18804.0 253.038696 4801.0 254.04512 10457.0 255.052307 4210.0 256.048157 74588.0 257.03479 4396.0 271.047607 41522.0 284.042725 3594.0 303.037079 132236.0 330.121216 5134.0 346.043182 393665.0 358.114197 6642.0 359.123596 13074.0 364.280487 2824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121070 PEPMASS=444.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-2-[(tert-butoxy)carbonylamino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]prop anoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O INCHI=InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1 INCHIAUX=KPGVUOQMOHGHEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121070 SCANS=18635 82.411797 2400.0 299.037842 4847.0 344.059357 787242.0 444.111511 25437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121071 PEPMASS=841.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-2-[(tert-butoxy)carbonylamino]-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]prop anoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O INCHI=InChI=1S/C17H19N5O8/c1-17(2,3)30-16(25)19-12(15(23)24)6-10-8-20(9-18-10)13-5-4-11(21(26)27)7-14(13)22(28)29/h4-5,7-9,12H,6H2,1-3H3,(H,19,25)(H,23,24)/t12-/m0/s1 INCHIAUX=KPGVUOQMOHGHEW-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121071 SCANS=18636 61.510262 3194.0 62.563419 3596.0 65.364052 3497.0 74.826347 3346.0 75.596283 3968.0 78.886139 3103.0 84.308838 3040.0 91.030167 4728.0 95.025078 61565.0 113.982811 3457.0 118.677307 4382.0 132.032898 15512.0 134.036118 14593.0 137.035309 5674.0 146.036011 8866.0 147.019867 15555.0 147.044037 5261.0 161.036346 5219.0 162.030746 38771.0 170.035507 6661.0 171.04393 37307.0 171.058029 3826.0 176.034348 7878.0 177.01767 7725.0 177.042358 6803.0 178.392181 3578.0 182.01973 4918.0 187.026581 43276.0 189.042084 14380.0 201.041992 170579.0 202.04953 5402.0 203.057312 19537.0 209.279877 15752.0 212.046844 14708.0 228.041519 80466.0 229.036758 29588.0 231.050629 5898.0 232.037811 4746.0 256.048523 28812.0 271.046722 6983.0 303.036133 20088.0 303.255707 4480.0 330.118225 6013.0 346.042969 622321.0 358.117188 18306.0 420.114349 50069.0 566.831177 3806.0 636.121948 3812.0 702.443115 3900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121072 PEPMASS=490.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-(methoxycarbonyl)-1-(phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihy dropyridine-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CN(C(C)c2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C26H29NO7/c1-16(17-10-8-7-9-11-17)27-14-19(25(28)33-5)23(20(15-27)26(29)34-6)18-12-21(30-2)24(32-4)22(13-18)31-3/h7-16,23H,1-6H3 INCHIAUX=KQACJIAQZHAEKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121072 SCANS=18637 56.37664 3231.0 70.728897 3311.0 82.40403 3267.0 104.292587 4590.0 105.069221 7776.0 119.893532 2982.0 136.217422 3902.0 141.239731 3660.0 151.075119 3136.0 153.652069 4170.0 191.031815 3625.0 196.060974 5486.0 217.246063 3495.0 241.774155 3671.0 460.811646 3355.0 475.159546 39118.0 490.182434 5722173.0 508.192963 125677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121073 PEPMASS=476.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-2-oxoethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C24H20ClNO6/c1-30-21-12-9-16(13-22(21)31-2)23(28)26-19-6-4-3-5-18(19)24(29)32-14-20(27)15-7-10-17(25)11-8-15/h3-13H,14H2,1-2H3,(H,26,28) INCHIAUX=SXCRSDANTZQZSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121073 SCANS=18638 64.977692 2772.0 66.10495 2837.0 67.480247 2503.0 82.393951 5066.0 108.051918 2488.0 140.106552 2540.0 146.023926 4241.0 165.054565 11271.0 193.002457 11530.0 215.363083 2531.0 476.087189 1842472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121074 PEPMASS=454.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-2-oxoethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C24H20ClNO6/c1-30-21-12-9-16(13-22(21)31-2)23(28)26-19-6-4-3-5-18(19)24(29)32-14-20(27)15-7-10-17(25)11-8-15/h3-13H,14H2,1-2H3,(H,26,28) INCHIAUX=SXCRSDANTZQZSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121074 SCANS=18639 51.023521 5693.0 53.039131 88351.0 55.018379 4077.0 57.877171 2643.0 61.4035 3053.0 61.407139 2985.0 65.038986 24876.0 66.046852 61089.0 66.732384 2611.0 68.99749 17550.0 69.033958 11995.0 71.124359 2792.0 73.200684 2689.0 75.044052 2964.0 77.038803 14447.0 79.018311 5395.0 79.054581 158382.0 81.033722 6300.0 81.070198 33955.0 82.041389 6001.0 83.049721 3757.0 87.438187 2977.0 89.214996 2903.0 91.054314 5817.0 92.025818 11066.0 94.041527 95836.0 95.049591 22272.0 97.02858 4910.0 98.036346 21270.0 105.033722 17960.0 105.044746 5258.0 107.013397 5946.0 107.049156 12952.0 108.057243 3141.0 109.028557 39514.0 109.064827 86826.0 110.036301 3173.0 111.007607 18902.0 121.028641 23376.0 122.036308 127385.0 126.031189 53523.0 135.811859 3228.0 137.023605 5499.0 137.059662 4799.0 141.054779 21900.0 146.023483 29592.0 154.026169 5990.0 155.070206 72795.0 165.054688 2475882.0 169.582916 2702.0 284.091675 90460.0 371.99884 3568.0 381.014648 3086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121075 PEPMASS=452.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-chlorophenyl)-2-oxoethyl 2-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C24H20ClNO6/c1-30-21-12-9-16(13-22(21)31-2)23(28)26-19-6-4-3-5-18(19)24(29)32-14-20(27)15-7-10-17(25)11-8-15/h3-13H,14H2,1-2H3,(H,26,28) INCHIAUX=SXCRSDANTZQZSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121075 SCANS=18640 65.345337 2189.0 67.018692 2595.0 69.03405 3766.0 77.815247 2105.0 82.659538 2534.0 92.050499 20726.0 92.386391 3036.0 95.013802 4883.0 104.297722 3195.0 105.021988 38892.0 105.578796 2710.0 105.601219 2389.0 107.014107 10303.0 111.000908 4784.0 121.029587 4149.0 123.009033 10121.0 123.045303 18104.0 131.037827 12474.0 132.045853 15142.0 134.024704 15960.0 136.04071 20368.0 136.221878 2781.0 139.003937 2717.0 154.990814 17679.0 169.006577 23941.0 181.051208 29197.0 209.573425 6617.0 209.592941 3163.0 218.024231 2299.0 226.042999 25224.0 239.060104 4508.0 242.04213 2782.0 254.083511 3289.0 257.070892 3953.0 270.032837 62039.0 272.092285 10512.0 316.083221 12050.0 333.057404 5300.0 350.061005 4120.0 358.025269 2686.0 360.044678 4485.0 362.061218 5794.0 364.074615 4392.0 374.06015 10114.0 377.046387 44597.0 378.054688 69502.0 392.069244 37909.0 393.076782 4540.0 408.101898 72423.0 452.091217 276921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121076 PEPMASS=382.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(2E)-3-(3,4,5-trimethoxyphenyl)-1,2-diazabut-2-enylidene]-4-oxo-1,3-thia zolidin-5-yl}acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=NN=C2N=C(O)C(CC(=O)O)S2)cc(OC)c1OC INCHI=InChI=1S/C16H19N3O6S/c1-8(9-5-10(23-2)14(25-4)11(6-9)24-3)18-19-16-17-15(22)12(26-16)7-13(20)21/h5-6,12H,7H2,1-4H3,(H,20,21)(H,17,19,22)/b18-8+ INCHIAUX=DKFSJRHWNMDTRU-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121076 SCANS=18641 50.015659 24815.0 51.023449 33130.0 53.038952 58273.0 55.01841 26558.0 55.05471 11791.0 57.03392 7150.0 57.987598 8405.0 58.99543 322867.0 59.049568 7421.0 59.990582 9529.0 65.038933 215255.0 66.046783 95964.0 67.018143 7090.0 67.054604 107122.0 68.026077 25013.0 68.062363 7998.0 68.997437 36865.0 69.008438 6276.0 69.033882 50858.0 70.028816 11904.0 71.013191 20852.0 71.049507 28270.0 74.006187 248223.0 74.990211 97082.0 75.001282 54040.0 75.044182 55701.0 77.038818 37336.0 78.046654 91025.0 79.054459 1141600.0 80.013557 7961.0 80.062431 8874.0 81.033699 978506.0 81.070091 500472.0 82.041328 44817.0 83.012962 9570.0 83.049583 40053.0 84.974609 10615.0 85.028526 38239.0 86.990059 73690.0 90.03373 5491.0 91.054367 95756.0 92.025787 60783.0 92.062347 22540.0 93.033531 76554.0 93.069977 23473.0 94.041298 229967.0 94.064774 6003.0 95.049133 275329.0 96.056961 572437.0 97.028549 8399.0 97.064934 22215.0 98.023697 47356.0 99.007843 6411.0 99.044037 27818.0 100.021362 8294.0 101.016647 90453.0 102.000763 325949.0 102.984703 359681.0 102.995872 89668.0 105.033363 38735.0 105.044838 33408.0 105.069931 7421.0 105.630913 5699.0 106.041283 68589.0 107.012703 43849.0 107.04908 98040.0 108.05677 247862.0 109.02829 213297.0 109.064743 644178.0 110.036034 24556.0 110.072884 8919.0 111.043983 51807.0 111.08033 131796.0 113.023163 49319.0 113.059517 122936.0 116.027473 40282.0 118.065269 22179.0 119.049393 7582.0 120.080963 24873.0 121.028236 197660.0 121.064911 34101.0 122.036102 656580.0 123.04393 90585.0 124.051773 1024164.0 125.023262 7171.0 125.05957 73808.0 126.996361 45741.0 127.03878 10490.0 128.04657 100614.0 129.011444 65322.0 130.980011 6474.0 132.044525 34082.0 132.081421 5611.0 133.028671 6613.0 133.064651 9464.0 133.088287 40282.0 134.059906 40270.0 134.070618 5889.0 134.096375 37235.0 135.043381 39559.0 136.039459 12221.0 136.051361 11400.0 136.076248 10858.0 137.023163 427575.0 137.059448 66204.0 138.066696 35659.0 139.075211 1078373.0 141.018082 117660.0 141.054871 12381.0 142.044128 10860.0 143.07045 29211.0 145.006454 249474.0 146.060806 5869.0 147.044586 11895.0 148.039352 25233.0 148.05188 145932.0 148.075394 185577.0 149.05957 25828.0 150.055206 19219.0 150.09166 22702.0 151.038788 463550.0 151.062073 21702.0 152.046616 1959366.0 153.05452 34911.0 154.0625 32985.0 154.991562 8730.0 155.033661 9312.0 156.041473 207965.0 157.006439 95949.0 160.038132 5841.0 162.054626 126017.0 162.067337 15384.0 162.091019 200773.0 162.105637 9356.0 163.039017 23862.0 164.070282 201956.0 164.084869 11328.0 165.054947 42655.0 165.078247 30142.0 166.049789 27054.0 166.062775 19996.0 166.086044 32189.0 167.070572 23768.0 168.022476 52138.0 168.036819 6535.0 170.057846 9013.0 171.065262 8106.0 174.054977 24356.0 175.017014 12115.0 175.063034 19320.0 176.070236 90606.0 177.053848 11169.0 177.079315 7848.0 178.03186 6506.0 178.049286 164770.0 178.065674 8577.0 178.086014 254523.0 180.065231 21439.0 180.08017 6239.0 180.102051 32201.0 181.058594 6965.0 181.085785 344592.0 184.03627 80986.0 185.079895 59436.0 192.064392 43894.0 193.072144 39298.0 193.089798 62507.0 194.080948 561465.0 195.087372 70345.0 207.076385 26196.0 208.096527 3595095.0 209.051788 5751.0 209.10463 187060.0 210.112122 25991.0 214.027664 422040.0 220.107788 5481.0 234.087067 6554.0 244.070068 5496.0 250.118317 53928.0 267.079834 9061.0 322.08905 7053.0 336.100616 26667.0 364.095276 208011.0 364.147736 6651.0 367.078888 5527.0 382.105865 8216564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121077 PEPMASS=380.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-[(2E)-3-(3,4,5-trimethoxyphenyl)-1,2-diazabut-2-enylidene]-4-oxo-1,3-thia zolidin-5-yl}acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=NN=C2N=C(O)C(CC(=O)O)S2)cc(OC)c1OC INCHI=InChI=1S/C16H19N3O6S/c1-8(9-5-10(23-2)14(25-4)11(6-9)24-3)18-19-16-17-15(22)12(26-16)7-13(20)21/h5-6,12H,7H2,1-4H3,(H,20,21)(H,17,19,22)/b18-8+ INCHIAUX=DKFSJRHWNMDTRU-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121077 SCANS=18642 57.975201 37634.0 70.029457 103825.0 82.429008 2350.0 86.990967 16250.0 104.326134 2472.0 114.019562 3180.0 174.956177 3302.0 223.937683 2802.0 229.048096 4188.0 235.018158 44653.0 248.103867 22151.0 250.041656 14111.0 265.065125 57743.0 272.066742 20391.0 277.119995 4690.0 282.091644 16057.0 302.11322 18819.0 325.974396 2517.0 336.102081 49674.0 380.09198 40678.0 402.176117 2546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121078 PEPMASS=404.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(2E)-3-(3,4,5-trimethoxyphenyl)-1,2-diazabut-2-enylidene]-4-oxo-1,3-thia zolidin-5-yl}acetic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=NN=C2N=C(O)C(CC(=O)O)S2)cc(OC)c1OC INCHI=InChI=1S/C16H19N3O6S/c1-8(9-5-10(23-2)14(25-4)11(6-9)24-3)18-19-16-17-15(22)12(26-16)7-13(20)21/h5-6,12H,7H2,1-4H3,(H,20,21)(H,17,19,22)/b18-8+ INCHIAUX=DKFSJRHWNMDTRU-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121078 SCANS=18643 58.831451 2380.0 72.262627 2084.0 79.873009 2106.0 81.84446 2336.0 82.417191 2481.0 104.30706 2485.0 107.064056 2385.0 121.890038 2233.0 152.046844 3341.0 154.062057 2614.0 195.990799 10376.0 208.097153 5004.0 210.111481 9167.0 232.09552 3052.0 273.971527 2271.0 306.087433 37172.0 404.087585 148421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121079 PEPMASS=262.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(2,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C10H9Cl2NO3/c1-16-9(14)5-13-10(15)7-3-2-6(11)4-8(7)12/h2-4H,5H2,1H3,(H,13,15) INCHIAUX=NJNFJGGLRAIOEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121079 SCANS=18644 50.83886 2817.0 62.963718 30088.0 79.017548 3505.0 84.959961 2828.0 84.984161 201302.0 88.978851 5483.0 108.983917 12280.0 109.39695 2624.0 112.978943 29339.0 113.986343 3488.0 118.648064 3794.0 120.951271 4569.0 120.96051 98871.0 126.994263 19156.0 128.002182 28125.0 136.203979 3193.0 144.960388 28057.0 145.004852 3857.0 148.9552 3357.0 150.356323 2763.0 158.97525 9007.0 159.169525 3136.0 160.95462 5374.0 162.97081 17099.0 172.367828 4637.0 172.955292 5584305.0 173.546158 4773.0 185.986832 19051.0 190.96637 41884.0 201.981888 196706.0 215.998657 4339.0 219.993118 5032.0 229.976624 323498.0 243.991837 34762.0 262.002899 137646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121080 PEPMASS=283.985 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-[(2,4-dichlorophenyl)carbonylamino]acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc(Cl)cc1Cl INCHI=InChI=1S/C10H9Cl2NO3/c1-16-9(14)5-13-10(15)7-3-2-6(11)4-8(7)12/h2-4H,5H2,1H3,(H,13,15) INCHIAUX=NJNFJGGLRAIOEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121080 SCANS=18645 55.596149 1783.0 67.000473 2261.0 78.744263 2200.0 113.858772 2172.0 136.202011 2417.0 137.33519 1953.0 188.804779 2311.0 252.461075 2842.0 283.984772 72042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121081 PEPMASS=487.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-2-{3-methyl-2-[(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7. 3.0.0<2,6>]dodec-7-yl)carbonylamino]butanoylamino}pentanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(N=C(O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O INCHI=InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29) INCHIAUX=ZZHGKGQIPZGFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121081 SCANS=18646 53.039379 3301.0 54.12635 3525.0 55.018379 6799.0 55.054771 91785.0 56.050152 5044.0 57.033989 25777.0 57.057831 5689.0 57.070492 7051.0 58.065681 26144.0 59.049679 121946.0 67.054573 26648.0 68.049973 5209.0 69.033943 154217.0 69.070381 27776.0 70.029007 6040.0 70.065613 82474.0 71.013184 478636.0 71.049629 17148.0 71.073418 5388.0 72.044868 6003.0 72.081207 1020519.0 73.028839 25599.0 73.065086 36323.0 73.828758 3167.0 73.949059 3946.0 74.024048 36813.0 79.054626 14943.0 81.033623 14347.0 81.070328 29431.0 82.028976 16097.0 82.065514 72175.0 83.012871 16006.0 83.049423 71277.0 84.044724 74492.0 84.08107 6981.0 85.028687 212022.0 85.052422 3545.0 85.06514 16742.0 86.096718 202200.0 87.044289 7104.0 91.054642 4957.0 92.373749 4518.0 93.070099 21052.0 94.065208 5925.0 95.013 19689.0 95.04921 50358.0 95.085693 90544.0 96.044502 46195.0 96.081032 7055.0 97.028549 405192.0 97.064919 59824.0 98.023651 13871.0 98.060181 125011.0 99.007797 12901.0 99.044113 25387.0 99.080597 6335.0 100.039574 20990.0 100.051964 145090.0 100.07576 39433.0 101.059868 14207.0 105.070053 14704.0 107.049248 17790.0 108.081284 4736.0 109.028633 5602.0 109.065033 34178.0 110.060173 34250.0 110.096581 8125.0 111.044289 49234.0 111.080627 17079.0 112.039429 140191.0 112.075684 31257.0 112.112427 36912.0 113.023354 90138.0 113.046638 5543.0 113.051147 5077.0 113.059677 85154.0 114.09111 4800.0 115.038986 38951.0 116.070709 6008.0 120.080643 6629.0 121.02874 25970.0 121.064941 6445.0 121.124893 3895.0 122.059677 4671.0 122.096283 5880.0 123.007462 42299.0 123.043983 71470.0 123.080078 32444.0 124.039101 17600.0 124.075768 21802.0 125.023193 5449.0 125.059731 49292.0 126.091408 5985.0 127.038986 37961.0 127.075699 5989.0 127.085449 9966.0 128.070526 86521.0 129.054596 13867.0 130.086273 17949.0 132.101776 36453.0 133.064392 7209.0 135.043915 77578.0 136.075943 4785.0 136.202637 5751.0 137.059891 39804.0 138.054962 38906.0 138.09137 50641.0 139.038498 5734.0 139.075562 16228.0 140.03418 194545.0 140.070389 6955.0 141.018585 18209.0 141.041977 3759.0 141.054459 6567.0 141.090988 3458.0 142.05014 21947.0 142.086014 18017.0 143.081238 25612.0 147.080383 7623.0 148.076035 4349.0 149.059433 6917.0 150.091354 3697.0 151.075043 72082.0 152.070602 21501.0 153.05484 92818.0 154.086609 16877.0 155.070251 7649.0 156.101807 8256.0 161.095047 4307.0 162.053925 3747.0 163.038803 51672.0 164.10762 4733.0 166.08606 95921.0 167.070709 4711.0 169.086044 7198.0 170.08136 20623.0 171.064926 67444.0 176.070129 5644.0 178.122314 5642.0 180.065536 19250.0 181.0495 20156.0 184.060425 6317.0 184.096954 41401.0 189.091644 12325.0 192.100281 4015.0 194.081085 112636.0 198.076416 13519.0 199.060471 8431.0 199.083084 6721.0 200.092072 14416.0 206.117035 16724.0 210.11087 3725.0 211.144241 7039.0 212.091675 650193.0 224.128281 3450.0 230.101608 7608.0 234.112152 28832.0 242.13942 13837.0 252.122925 349329.0 253.11853 4490.0 270.133392 917206.0 292.154572 3584.0 298.129059 3881.0 310.163635 27100.0 321.041168 4003.0 328.175171 1555105.0 353.171509 8292.0 356.170044 918123.0 429.220642 5408.0 479.335144 4040.0 487.105225 6958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121082 PEPMASS=485.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-2-{3-methyl-2-[(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7. 3.0.0<2,6>]dodec-7-yl)carbonylamino]butanoylamino}pentanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(N=C(O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O INCHI=InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29) INCHIAUX=ZZHGKGQIPZGFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121082 SCANS=18647 50.929501 2513.0 57.03418 4347.0 67.499603 3067.0 69.051247 2783.0 71.013519 10211.0 83.013474 3137.0 83.049858 3518.0 85.029167 15847.0 86.024643 9760.0 95.013489 4735.0 98.024582 15690.0 99.910469 2735.0 113.024239 2969.0 114.019218 2698.0 124.063766 2531.0 124.076553 5632.0 126.055656 12259.0 130.087387 160794.0 141.067215 5349.0 168.066376 5101.0 168.090515 88834.0 174.910461 2604.0 176.071213 11707.0 185.165863 12774.0 188.076294 2760.0 195.149765 2848.0 210.311325 5288.0 211.145599 53947.0 211.18187 14352.0 214.67984 2663.0 216.181992 3024.0 220.061554 3869.0 255.172684 4456.0 299.161011 18958.0 369.168549 3033.0 372.146088 2720.0 395.463318 2540.0 427.208954 236658.0 438.290833 2793.0 485.250671 252053.0 491.673706 3042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121083 PEPMASS=509.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-2-{3-methyl-2-[(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7. 3.0.0<2,6>]dodec-7-yl)carbonylamino]butanoylamino}pentanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(N=C(O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O INCHI=InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29) INCHIAUX=ZZHGKGQIPZGFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121083 SCANS=18648 61.041191 2745.0 71.013153 4043.0 72.081192 7017.0 73.90506 2773.0 139.922958 3124.0 157.976578 3481.0 208.490875 5484.0 227.536087 2734.0 239.052902 20764.0 256.199158 3026.0 297.094147 303207.0 338.120209 11905.0 350.156921 60684.0 378.152802 5981.0 395.183014 4563.0 396.162628 156076.0 435.212341 5274.0 509.246887 2323822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121084 PEPMASS=971.508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-2-{3-methyl-2-[(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7. 3.0.0<2,6>]dodec-7-yl)carbonylamino]butanoylamino}pentanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C(N=C(O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O INCHI=InChI=1S/C23H38N2O9/c1-10(2)9-12(20(28)29)24-18(26)13(11(3)4)25-19(27)16-14-15(32-22(5,6)31-14)17-21(30-16)34-23(7,8)33-17/h10-17,21H,9H2,1-8H3,(H,24,26)(H,25,27)(H,28,29) INCHIAUX=ZZHGKGQIPZGFLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121084 SCANS=18649 68.997879 6817.0 71.013474 24357.0 83.013397 9737.0 83.049927 10345.0 85.029488 45877.0 86.024727 46702.0 95.013649 28723.0 98.024719 41699.0 107.014008 5273.0 107.194359 5300.0 109.016632 7213.0 113.024277 25290.0 114.019508 8757.0 114.092148 8201.0 124.076927 48148.0 125.071564 4640.0 126.056023 52064.0 130.087387 793413.0 133.017029 10988.0 138.092361 4552.0 140.071503 6481.0 141.06662 32259.0 142.086761 7133.0 150.056 5326.0 152.071899 7482.0 156.102875 18906.0 166.087952 6292.0 168.06691 71220.0 168.090439 311930.0 176.071762 87060.0 177.006439 5234.0 181.612045 5438.0 183.150299 19873.0 185.165817 43575.0 192.066666 6896.0 195.150192 25151.0 211.145309 283786.0 211.18045 85391.0 220.062195 47136.0 227.176697 7344.0 229.155579 20999.0 234.147903 4452.0 237.162476 9727.0 239.141296 5452.0 255.140778 8203.0 255.171997 54634.0 265.155609 25819.0 299.161682 50768.0 303.217255 7902.0 427.209015 524731.0 485.251068 2130758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121085 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=KLFHAKGAIOXEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121085 SCANS=18650 58.99551 22799.0 66.732231 4416.0 79.003464 3434.0 79.054359 5983.0 81.576553 2903.0 82.34037 3256.0 91.054459 15260.0 92.024467 3116.0 97.42347 3215.0 105.070007 16847.0 106.077766 4137.0 107.085449 58858.0 110.034264 7410.0 117.069702 19857.0 118.064827 4844.0 118.636017 3691.0 119.072952 17693.0 119.08551 23590.0 121.088211 3370.0 124.050636 5784.0 125.016457 6102.0 126.000969 3749.0 126.011887 7058.0 130.064865 20612.0 132.080582 19926.0 134.096313 154918.0 137.045715 364949.0 140.027115 7596.0 143.028015 6375.0 144.080215 12194.0 145.088501 95268.0 147.067307 52252.0 148.049988 15877.0 149.046204 38030.0 150.053345 16499.0 150.065842 3945.0 150.995651 6464.0 151.061356 66533.0 152.027664 36179.0 153.022736 12519.0 154.007111 51250.0 160.075745 51670.0 161.045761 13968.0 162.091461 13165.0 163.060913 4487.0 164.069031 13422.0 165.012146 4305.0 165.076538 16364.0 167.001648 15920.0 168.022614 107867.0 169.018326 13555.0 172.016327 9909.0 175.061081 177395.0 176.052475 5877.0 176.069046 40961.0 177.076721 5436.0 181.017685 1880831.0 182.038177 3412.0 193.017242 7083.0 194.025726 15077.0 195.03334 827048.0 197.048813 5877.0 209.012314 110285.0 209.048904 1821931.0 209.645508 3405.0 227.059494 17565.0 236.059433 6487.0 237.043686 3569876.0 250.075546 33566.0 340.121246 13126.0 358.131805 64591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121086 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=KLFHAKGAIOXEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121086 SCANS=18651 55.179691 2549.0 55.979271 2587.0 57.975189 24477.0 65.014168 21634.0 65.99823 5738.0 92.025307 19609.0 93.045692 85502.0 120.056602 4895.0 120.805138 2996.0 123.044594 3227.0 123.997437 3044.0 125.249207 2700.0 131.472198 2707.0 134.023422 10739.0 135.031418 430943.0 137.005661 10097.0 145.077408 4563.0 152.028519 14940.0 158.047058 5607.0 158.061234 118041.0 161.046799 12211.0 163.062698 576039.0 165.995804 20341.0 166.044662 15216.0 167.003296 40477.0 173.047119 5988.0 179.003448 478562.0 179.058121 10527.0 192.049042 39137.0 193.01857 13899.0 194.026901 838452.0 195.034592 283089.0 207.034683 25717.0 207.05275 2918.0 209.050079 76431.0 209.070007 4488.0 211.09967 4902.0 235.02916 60327.0 252.533371 2879.0 254.104294 26209.0 282.135559 38793.0 309.256866 3034.0 313.113464 6025.0 356.118805 476563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121087 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=KLFHAKGAIOXEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121087 SCANS=18652 50.102581 2407.0 69.767616 2407.0 69.927689 2749.0 82.393982 3617.0 88.072144 3025.0 92.37043 2521.0 136.210205 2770.0 137.045212 2802.0 153.212723 2706.0 175.891464 2877.0 181.018433 5929.0 184.073792 3069.0 187.058823 4203.0 209.048752 4170.0 217.016251 3891.0 218.022812 80480.0 231.031082 6428.0 237.044052 15907.0 259.02594 22974.0 380.114594 2485534.0 389.16452 2730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121088 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)11(3)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=KLFHAKGAIOXEQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121088 SCANS=18653 50.298119 3079.0 59.188438 3066.0 68.261482 3276.0 73.956596 3909.0 80.883728 3033.0 82.403236 4070.0 93.04599 4376.0 135.031342 23766.0 157.979996 3507.0 158.060883 3889.0 158.598373 3035.0 159.501083 2931.0 163.062393 29064.0 167.159042 2763.0 174.956497 4234.0 179.003311 21243.0 187.606262 2768.0 194.027145 40350.0 195.034103 15223.0 267.715424 3168.0 356.118958 69155.0 417.183716 3406.0 512.310913 3248.0 646.967346 3663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121089 PEPMASS=245.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121089 SCANS=18654 58.029411 5538297.0 70.029533 3215244.0 70.033684 162928.0 72.00885 1466106.0 72.045242 829721.0 73.46759 132248.0 74.024483 20237330.0 82.054321 131515.0 84.044708 117028.0 91.533493 113134.0 98.017616 200901.0 98.024689 5511019.0 98.675049 123121.0 104.313309 152196.0 116.035538 5011211.0 116.050346 8721544.0 118.681419 122955.0 127.371323 104781.0 130.065903 1203208.0 142.065918 2075627.0 158.010605 145329.0 158.060593 134171.0 159.092316 1323259.0 183.091827 199818.0 186.056717 223611.0 191.03157 127701.0 201.103165 1470906.0 203.082596 14898806.0 206.205856 126541.0 209.203156 259809.0 245.093063 21626920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121090 PEPMASS=247.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121090 SCANS=18655 59.275982 87812.0 66.746941 86326.0 88.039963 296874.0 104.296623 70691.0 115.054489 182764.0 117.07019 100766.0 118.065392 1688831.0 130.065231 5065871.0 132.080933 4028167.0 142.065201 922407.0 143.073257 319181.0 144.080719 1645563.0 146.060059 7359598.0 156.081329 108638.0 158.084167 334923.0 159.091736 12145598.0 160.062714 76004.0 160.075577 701928.0 169.076187 439994.0 170.060104 2875273.0 170.076248 157652.0 183.09169 109343.0 184.076035 421801.0 187.086609 1157966.0 188.070602 7538106.0 201.102249 7009380.0 205.097076 2682449.0 211.087189 96801.0 229.097641 1185317.0 247.108047 866373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121091 PEPMASS=269.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121091 SCANS=18656 50.873199 23615.0 56.662991 23132.0 60.596741 22449.0 78.198647 27561.0 79.653816 25122.0 86.445183 25730.0 92.384483 31207.0 181.073441 49493.0 213.807129 32375.0 246.138351 25812.0 269.089386 4459389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121092 PEPMASS=491.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121092 SCANS=18657 58.029381 90432.0 58.032459 4432.0 63.67815 2733.0 66.757782 3046.0 70.029556 39471.0 70.754936 2893.0 70.871834 2898.0 71.593964 2659.0 72.008827 22221.0 72.045174 10900.0 74.024559 359274.0 82.416512 2623.0 98.024887 90065.0 116.036247 36810.0 116.050728 138085.0 118.683693 2734.0 130.066193 15785.0 131.773148 3093.0 142.066132 29649.0 159.093155 25943.0 183.093307 4425.0 186.056625 6264.0 201.103485 15317.0 203.082947 229663.0 245.093384 838319.0 251.522705 3360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121093 PEPMASS=472.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-10-phenyl-2,3,4,5,6,7,9,10-o ctahydroacridine-1,8-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O INCHI=InChI=1S/C30H33NO4/c1-29(2)14-20-27(23(33)16-29)26(18-11-12-22(32)25(13-18)35-5)28-21(15-30(3,4)17-24(28)34)31(20)19-9-7-6-8-10-19/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=FXMSWDFGLPNXHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121093 SCANS=18658 77.539711 3370.0 82.393494 4817.0 83.048866 12877.0 83.38958 3149.0 176.447128 4038.0 180.07991 48756.0 181.088318 15730.0 182.096619 4754.0 187.614487 4183.0 206.096878 7434.0 208.075348 255747.0 220.112762 8107.0 221.119751 14368.0 222.128342 6978.0 226.12294 6145.0 227.153458 3822.0 234.091293 4038.0 236.069473 37517.0 236.144226 5264.0 248.106339 7625.0 249.114685 78340.0 263.129669 14927.0 264.137787 1321532.0 290.154053 15694.0 292.132507 1585370.0 304.168549 20481.0 318.147766 74195.0 330.184235 51166.0 332.163788 36208.0 346.520172 15114.0 347.188538 5162.0 348.195068 10184792.0 349.199097 5541.0 349.88327 14941.0 419.50235 4363.0 471.236328 4467.0 491.049438 4497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121094 PEPMASS=494.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxy-3-methoxyphenyl)-3,3,6,6-tetramethyl-10-phenyl-2,3,4,5,6,7,9,10-o ctahydroacridine-1,8-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O INCHI=InChI=1S/C30H33NO4/c1-29(2)14-20-27(23(33)16-29)26(18-11-12-22(32)25(13-18)35-5)28-21(15-30(3,4)17-24(28)34)31(20)19-9-7-6-8-10-19/h6-13,26,32H,14-17H2,1-5H3 INCHIAUX=FXMSWDFGLPNXHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121094 SCANS=18659 66.742882 3844.0 80.67804 3230.0 92.378036 3866.0 96.440063 3079.0 160.857788 2912.0 163.593475 3131.0 176.991043 3135.0 222.177856 3351.0 348.194611 14979.0 406.579071 3539.0 450.691833 3035.0 493.220673 3493.0 494.229431 4773266.0 512.242126 15929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121095 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-16-22(24(27)29-13-12-28-2)20-14-21(26)18-10-6-7-11-19(18)23(20)25(16)15-17-8-4-3-5-9-17/h3-11,14,26H,12-13,15H2,1-2H3 INCHIAUX=TZYWHSNJZPYLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121095 SCANS=18660 59.04961 4439.0 65.038857 61932.0 82.410744 3344.0 91.054237 2217239.0 92.057373 5518.0 111.574966 3165.0 119.078484 3287.0 126.045959 4544.0 154.040695 12992.0 167.07251 47117.0 194.058914 12300.0 195.067566 52090.0 206.222031 2836.0 222.054626 38499.0 223.062241 1289557.0 236.069931 27036.0 258.127197 4414.0 267.087494 23832.0 268.110962 3902.0 271.097229 3422.0 286.122009 157696.0 314.116516 1719980.0 358.144623 4499.0 390.163635 28105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121096 PEPMASS=412.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-16-22(24(27)29-13-12-28-2)20-14-21(26)18-10-6-7-11-19(18)23(20)25(16)15-17-8-4-3-5-9-17/h3-11,14,26H,12-13,15H2,1-2H3 INCHIAUX=TZYWHSNJZPYLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121096 SCANS=18661 77.721558 2483.0 91.054207 2915.0 117.436241 2539.0 137.474472 2825.0 145.027786 17855.0 412.150665 495902.0 430.164551 2924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121097 PEPMASS=388.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-16-22(24(27)29-13-12-28-2)20-14-21(26)18-10-6-7-11-19(18)23(20)25(16)15-17-8-4-3-5-9-17/h3-11,14,26H,12-13,15H2,1-2H3 INCHIAUX=TZYWHSNJZPYLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121097 SCANS=18662 56.324821 2296.0 104.317734 3570.0 113.843849 2826.0 142.736267 2438.0 166.065765 5541.0 172.039917 17489.0 192.045334 9865.0 194.060928 169879.0 195.06897 49607.0 196.076889 3507.0 198.228043 2305.0 208.191589 3697.0 208.212158 13299.0 210.056808 4131.0 212.07222 12700.0 221.04866 4924.0 222.055832 22151.0 223.063705 14321.0 238.050903 37203.0 239.059799 13959.0 261.825745 2390.0 266.082581 16729.0 266.84491 2514.0 278.874329 2653.0 288.495453 2435.0 297.10022 376207.0 303.245819 5469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121098 PEPMASS=434.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-benzylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-16-22(24(27)29-13-12-28-2)20-14-21(26)18-10-6-7-11-19(18)23(20)25(16)15-17-8-4-3-5-9-17/h3-11,14,26H,12-13,15H2,1-2H3 INCHIAUX=TZYWHSNJZPYLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121098 SCANS=18663 66.348923 2596.0 66.75087 2093.0 73.974701 3086.0 78.472931 2428.0 81.130989 2473.0 82.426468 2804.0 290.63855 2210.0 297.099091 9382.0 297.900574 2576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121099 PEPMASS=348.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N4-Benzoylcytidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccn(C2OC(CO)C(O)C2O)c(O)n1)c1ccccc1 INCHI=InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24) INCHIAUX=BNXBRFDWSPXODM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121099 SCANS=18664 50.015579 7713.0 51.02338 30592.0 53.039051 82411.0 53.513561 3261.0 55.01825 6543.0 57.033852 4377.0 69.03376 4553.0 71.116783 2985.0 73.02874 3860.0 76.030884 2865.0 77.038567 38804.0 81.033661 33527.0 85.028351 4809.0 95.024147 5897.0 95.049156 81744.0 98.144547 3262.0 104.049591 51561.0 104.283943 4849.0 104.755249 3570.0 105.033386 8302849.0 105.312851 4698.0 113.034332 79056.0 118.196762 4148.0 131.171432 3081.0 198.064804 25894.0 216.076477 3909260.0 310.457916 3588.0 348.117798 7993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121100 PEPMASS=346.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N4-Benzoylcytidine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccn(C2OC(CO)C(O)C2O)c(O)n1)c1ccccc1 INCHI=InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24) INCHIAUX=BNXBRFDWSPXODM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121100 SCANS=18665 65.998207 3134.0 66.034607 51109.0 67.029648 3668.0 68.013641 12346.0 69.077042 2789.0 71.013222 3978.0 81.045624 14672.0 82.029633 6252.0 85.982063 2407.0 91.029846 11173.0 94.029327 12395.0 95.02494 3795.0 96.045174 12776.0 98.877518 2625.0 107.025208 285869.0 108.032959 79804.0 108.045639 23977.0 109.040817 29040.0 110.024773 15287.0 118.671356 3139.0 119.025284 25952.0 120.045601 52339.0 121.02964 84733.0 121.039711 4568.0 122.02459 10044.0 131.049606 3763.0 132.21106 2711.0 134.024017 4085.0 135.020157 417792.0 142.066437 16841.0 144.045715 41393.0 145.040543 19886.0 158.061081 5381.0 167.061539 3022.0 169.040207 4388.0 169.077438 23879.0 170.060501 4576.0 171.056564 119917.0 173.071945 10464.0 183.056503 17430.0 185.072037 107540.0 186.056076 16449.0 195.05574 10598.0 197.071732 13742.0 198.066574 5352.0 201.066986 4965.0 207.834824 2545.0 208.367142 12202.0 213.067139 296229.0 214.062485 181783.0 220.67598 3216.0 229.061569 3496.0 256.07309 92656.0 303.098846 629499.0 343.488373 2678.0 346.104675 1031256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121101 PEPMASS=370.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N4-Benzoylcytidine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccn(C2OC(CO)C(O)C2O)c(O)n1)c1ccccc1 INCHI=InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24) INCHIAUX=BNXBRFDWSPXODM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121101 SCANS=18666 50.496201 3017.0 57.998531 2236.0 59.64473 2338.0 70.293968 2164.0 79.502663 2477.0 92.371819 2471.0 100.705559 2860.0 111.184753 2610.0 125.312233 2937.0 130.015808 2551.0 145.6987 3122.0 171.89415 2647.0 181.5121 2687.0 238.05838 2105638.0 272.145447 2558.0 370.100281 383275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121102 PEPMASS=392.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N4-Benzoylcytidine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(N=c1ccn(C2OC(CO)C(O)C2O)c(O)n1)c1ccccc1 INCHI=InChI=1S/C16H17N3O6/c20-8-10-12(21)13(22)15(25-10)19-7-6-11(18-16(19)24)17-14(23)9-4-2-1-3-5-9/h1-7,10,12-13,15,20-22H,8H2,(H,17,18,23,24) INCHIAUX=BNXBRFDWSPXODM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121102 SCANS=18667 50.94939 2150.0 51.057941 2275.0 52.48521 2555.0 82.405792 2305.0 104.294617 2590.0 107.025307 3194.0 109.982727 2557.0 119.006844 2097.0 122.942963 2358.0 132.567734 2463.0 135.019928 3099.0 213.068268 2540.0 296.63092 2940.0 303.100677 2750.0 340.25293 2802.0 346.104431 31743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121103 PEPMASS=360.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1Cl INCHI=InChI=1S/C17H14ClN3O2S/c18-13-7-3-1-5-11(13)9-19-15(22)10-24-17-20-14-8-4-2-6-12(14)16(23)21-17/h1-8H,9-10H2,(H,19,22)(H,20,21,23) INCHIAUX=UCDBKJNGKWHJCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121103 SCANS=18668 51.023621 6215.0 52.915661 3114.0 53.039082 6722.0 54.03429 6509.0 56.035931 2958.0 61.323029 3092.0 66.739777 3682.0 77.039047 5069.0 89.038857 7491.0 89.750526 3206.0 95.049118 6061.0 104.049294 45818.0 104.279877 4888.0 105.03331 32924.0 113.015297 4914.0 119.838722 3180.0 125.015228 1240043.0 129.018539 3599.0 132.044373 3778070.0 141.009979 22733.0 142.041794 667139.0 145.039825 7180.0 147.054474 5806.0 150.054901 890483.0 162.0009 36826.0 166.042053 7703.0 177.064499 4838.0 177.442764 3553.0 179.027405 4778.0 182.036911 4191.0 191.027145 729908.0 219.022095 2986089.0 226.267441 3707.0 264.006104 4527.0 290.446777 3095.0 360.056458 121908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121104 PEPMASS=358.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1Cl INCHI=InChI=1S/C17H14ClN3O2S/c18-13-7-3-1-5-11(13)9-19-15(22)10-24-17-20-14-8-4-2-6-12(14)16(23)21-17/h1-8H,9-10H2,(H,19,22)(H,20,21,23) INCHIAUX=UCDBKJNGKWHJCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121104 SCANS=18669 57.975182 195706.0 72.974823 2784.0 73.959892 2996.0 116.037247 5729.0 117.044807 4220.0 145.040436 229043.0 159.042984 5477.0 161.035294 54020.0 165.022385 21457.0 172.051224 80928.0 176.004456 39624.0 177.012451 277710.0 189.012421 71133.0 190.020203 10023.0 190.037964 36897.0 191.028198 244066.0 209.295273 9830.0 217.007095 44411.0 221.071411 40885.0 248.082703 199833.0 284.059418 1264300.0 324.052368 6086.0 358.042175 322017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121105 PEPMASS=382.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccccc1Cl INCHI=InChI=1S/C17H14ClN3O2S/c18-13-7-3-1-5-11(13)9-19-15(22)10-24-17-20-14-8-4-2-6-12(14)16(23)21-17/h1-8H,9-10H2,(H,19,22)(H,20,21,23) INCHIAUX=UCDBKJNGKWHJCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121105 SCANS=18670 68.39695 2411.0 79.857513 2401.0 83.235321 2303.0 89.554329 2544.0 120.002319 2507.0 132.044067 22806.0 150.055069 3691.0 164.107086 6311.0 189.769745 2513.0 191.027573 3456.0 209.199585 8364.0 219.022751 15464.0 241.003906 105777.0 338.585999 2431.0 380.908478 2530.0 382.03833 1338555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121106 PEPMASS=377.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-{N-[(3,4,5-trimethoxyphenyl)carbonylamino]carbamoyl}cyclohex-3-enecarboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)C2CC=CCC2C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=DPMRZNFQMHZCNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121106 SCANS=18671 53.205742 2805.0 57.00885 3396.0 65.002724 3913.0 82.380943 2483.0 82.406937 2571.0 84.272873 2646.0 96.008797 14295.0 97.029182 14921.0 107.04995 19955.0 110.000816 16155.0 117.397568 3299.0 123.008583 10836.0 123.045357 3510.0 125.024246 12785.0 125.995392 17142.0 132.715912 2751.0 137.023407 2795.0 137.995911 31355.0 138.03212 111514.0 138.787521 2617.0 141.018158 2738.0 150.055954 87697.0 151.039932 99440.0 152.011475 59733.0 153.019165 209515.0 153.055588 472979.0 153.990341 10739.0 167.034851 12023.0 168.042236 5915.0 169.01326 3046.0 195.041183 53668.0 195.35463 3029.0 210.064453 264002.0 225.087936 702682.0 329.077759 12103.0 359.125732 31685.0 364.606415 3001.0 377.135071 37675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121107 PEPMASS=379.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-{N-[(3,4,5-trimethoxyphenyl)carbonylamino]carbamoyl}cyclohex-3-enecarboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)C2CC=CCC2C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=DPMRZNFQMHZCNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121107 SCANS=18672 50.01593 2983.0 51.318291 2575.0 53.03907 67611.0 55.018269 3721.0 55.054562 4291.0 59.024361 14341.0 65.039124 32358.0 66.046722 7602.0 67.054604 27343.0 67.924454 2661.0 69.03376 10772.0 69.070518 3057.0 71.049599 6231.0 72.874817 2920.0 75.044327 14837.0 76.963913 2977.0 77.039017 3933.0 78.046623 11417.0 79.054512 339715.0 81.033707 131328.0 81.070129 194512.0 82.391823 2856.0 83.049271 6855.0 85.794456 3035.0 91.054321 7077.0 92.025421 4732.0 93.03344 16220.0 94.041382 27296.0 94.065269 23431.0 95.049332 39998.0 96.05703 90186.0 97.028587 5507.0 97.039673 4069.0 97.064636 15328.0 97.075912 6506.0 99.044113 4436.0 101.682907 3186.0 105.044502 3377.0 107.049057 29808.0 108.056961 32345.0 109.028191 30890.0 109.056412 4973.0 109.064758 150015.0 111.045387 4979.0 111.055153 66648.0 111.0802 43811.0 113.023308 25672.0 113.059631 32010.0 121.028687 21079.0 121.075478 6684.0 122.036163 125920.0 122.059677 4831.0 123.043854 13870.0 124.041496 7330.0 124.051857 219026.0 125.05938 17388.0 128.046692 52237.0 135.043854 6915.0 137.023041 54945.0 137.05983 4246.0 138.067337 14242.0 139.038696 19170.0 139.075195 332534.0 139.086685 83356.0 139.38916 3441.0 140.047134 5041.0 141.018143 49412.0 141.054306 4130.0 143.070129 17366.0 151.038696 64253.0 152.046661 469562.0 153.054382 13966.0 154.062286 228674.0 156.041687 96462.0 160.57991 3279.0 167.033936 19415.0 167.081436 562187.0 169.08577 70728.0 170.05722 4182.0 179.05838 3197.0 180.041779 15058.0 181.049393 48783.0 182.080917 26361.0 184.03656 39034.0 185.081421 21483.0 195.065063 3430574.0 227.102264 516981.0 361.138184 37274.0 367.473511 3379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121108 PEPMASS=401.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-{N-[(3,4,5-trimethoxyphenyl)carbonylamino]carbamoyl}cyclohex-3-enecarboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)C2CC=CCC2C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=DPMRZNFQMHZCNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121108 SCANS=18673 55.15633 2411.0 55.50399 2775.0 55.729469 2359.0 61.626148 2910.0 65.121262 2544.0 76.945267 2889.0 82.396057 2819.0 104.280319 3269.0 111.95993 2582.0 115.571327 3276.0 118.647011 3842.0 136.42334 2440.0 139.075012 3097.0 146.211563 2530.0 152.046494 6020.0 175.035843 23300.0 189.062485 14439.0 193.046387 18139.0 195.064636 29490.0 210.976028 3714.0 235.057022 17443.0 249.084152 583037.0 267.095245 3494.0 290.110809 13966.0 383.12262 19114.0 401.131226 1982822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121109 PEPMASS=755.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-{N-[(3,4,5-trimethoxyphenyl)carbonylamino]carbamoyl}cyclohex-3-enecarboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)C2CC=CCC2C(=O)O)cc(OC)c1OC INCHI=InChI=1S/C18H22N2O7/c1-25-13-8-10(9-14(26-2)15(13)27-3)16(21)19-20-17(22)11-6-4-5-7-12(11)18(23)24/h4-5,8-9,11-12H,6-7H2,1-3H3,(H,19,21)(H,20,22)(H,23,24) INCHIAUX=DPMRZNFQMHZCNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121109 SCANS=18674 60.540001 3716.0 63.186661 3119.0 67.226242 3974.0 75.980553 3815.0 81.985046 3327.0 84.287468 3612.0 92.382057 5789.0 96.009003 4755.0 97.029533 5898.0 107.050217 33450.0 110.001091 3717.0 110.457764 3330.0 123.008728 5805.0 125.0242 7323.0 125.995262 4988.0 136.015198 3097.0 136.221573 3126.0 137.024841 4978.0 137.995697 21276.0 138.032166 81777.0 150.055862 71596.0 151.039978 154716.0 152.011475 33636.0 153.019211 175427.0 153.055618 384236.0 157.979691 3952.0 167.035889 4324.0 195.040741 43628.0 209.771698 4264.0 210.064575 353953.0 212.863602 3235.0 225.087906 620515.0 251.410995 3537.0 296.036194 3624.0 304.272705 4156.0 359.123535 29861.0 377.13504 401084.0 616.945679 3641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121110 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(C)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-7-5-6-10(2)11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=WEVHUPUBLDYPTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121110 SCANS=18675 51.55098 3571.0 53.167351 2885.0 58.995522 32423.0 66.732811 3058.0 71.06073 4075.0 76.410149 3494.0 79.053993 4497.0 82.391823 3819.0 86.815521 3205.0 91.054161 7827.0 98.006531 3546.0 105.070122 16776.0 106.077293 3563.0 107.085411 49482.0 110.034561 7553.0 116.061974 4586.0 117.057373 3579.0 117.06955 23422.0 119.073013 15206.0 119.085602 20190.0 120.080643 15410.0 121.087891 5157.0 122.096207 6359.0 124.050636 13077.0 125.016586 6532.0 125.776451 3764.0 126.00106 4910.0 126.01223 12272.0 130.065155 65243.0 132.080734 48776.0 134.096359 208018.0 136.05011 4102.0 137.045746 460394.0 139.99086 3735.0 140.02739 14464.0 143.027435 3404.0 144.080765 75210.0 145.088562 112203.0 147.067886 43400.0 148.050537 16131.0 149.045944 66109.0 150.053986 18396.0 150.996109 13365.0 151.061203 80626.0 152.027786 40756.0 153.010803 11507.0 153.023346 14803.0 154.006851 65058.0 160.075684 62698.0 161.04538 24291.0 162.091522 13049.0 163.061386 5451.0 164.069061 6673.0 165.011871 4033.0 165.076752 21754.0 167.001892 19573.0 168.022644 133147.0 169.004364 5087.0 169.018417 14057.0 170.037872 4773.0 172.017166 13984.0 175.061234 222349.0 176.069138 57363.0 177.076859 13553.0 181.017731 2150399.0 182.03801 3633.0 193.0177 6893.0 194.026077 17290.0 195.033386 915692.0 197.048874 6134.0 209.012543 123885.0 209.04895 2167050.0 227.058975 17057.0 236.059418 15003.0 237.043732 4305725.0 237.990875 4815.0 250.074844 26325.0 277.343628 3571.0 303.205658 3364.0 340.119965 32330.0 358.132111 145072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121111 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(C)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-7-5-6-10(2)11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=WEVHUPUBLDYPTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121111 SCANS=18676 57.516781 2554.0 57.975052 13906.0 61.005852 2333.0 65.014053 14050.0 65.998016 3255.0 82.401619 2957.0 92.025284 13216.0 92.378067 3306.0 93.045624 43104.0 116.273666 2504.0 119.976883 2362.0 134.023361 5131.0 135.031128 230419.0 137.0056 2629.0 138.013275 3067.0 145.077652 3062.0 152.02887 11094.0 156.715454 2310.0 158.06102 56866.0 161.046967 3918.0 163.062576 300704.0 165.99559 13015.0 166.044281 4103.0 167.003174 44294.0 179.003326 268180.0 179.057068 18911.0 190.322311 2560.0 192.049149 55632.0 193.0186 3951.0 194.026749 452358.0 195.034592 255803.0 207.03476 10437.0 209.050522 41395.0 235.02948 52149.0 254.104965 10932.0 282.135986 26612.0 356.118713 234559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121112 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(C)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-7-5-6-10(2)11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=WEVHUPUBLDYPTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121112 SCANS=18677 73.945297 3250.0 86.491432 2606.0 92.3722 2413.0 118.642731 3390.0 137.402893 3130.0 187.058899 11625.0 217.01535 11590.0 218.022919 148273.0 219.032104 3869.0 227.053497 12273.0 231.030441 11946.0 259.025269 35820.0 376.624725 2730.0 378.193451 3124.0 380.114471 3772066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121113 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(C)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-7-5-6-10(2)11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=WEVHUPUBLDYPTK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121113 SCANS=18678 60.704861 3182.0 89.754204 3059.0 92.379204 4063.0 93.045593 6257.0 98.367142 2945.0 104.282043 3319.0 106.475647 3093.0 109.240013 3613.0 118.651337 3852.0 118.825462 2828.0 135.030869 30457.0 158.061508 3464.0 163.062485 35000.0 167.003448 3357.0 174.956207 3118.0 179.002853 28376.0 194.026535 55461.0 195.034317 31346.0 212.031174 3485.0 356.118378 82214.0 556.428711 3547.0 567.631165 3374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121114 PEPMASS=312.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-4-methylpentanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O INCHI=InChI=1S/C18H17NO4/c1-10(2)9-14(18(22)23)19-16(20)12-7-3-5-11-6-4-8-13(15(11)12)17(19)21/h3-8,10,14H,9H2,1-2H3,(H,22,23) INCHIAUX=QCTRFEAQMSEZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121114 SCANS=18679 53.002739 5157.0 64.735283 2336.0 69.07029 248059.0 82.393204 3526.0 84.960152 3717.0 146.467316 2805.0 155.049149 93510.0 170.060532 27901.0 180.044296 836057.0 198.054901 1635206.0 210.05481 413809.0 224.072403 3204.0 228.065308 348640.0 239.083054 3734.0 241.454575 3326.0 266.11731 1030270.0 294.112061 209265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121115 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-4-methylpentanoic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O INCHI=InChI=1S/C18H17NO4/c1-10(2)9-14(18(22)23)19-16(20)12-7-3-5-11-6-4-8-13(15(11)12)17(19)21/h3-8,10,14H,9H2,1-2H3,(H,22,23) INCHIAUX=QCTRFEAQMSEZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121115 SCANS=18680 53.00267 6092.0 67.054466 3479.0 69.070297 276206.0 73.941483 2806.0 103.054176 76106.0 103.061783 2903.0 118.645119 3269.0 124.675873 2675.0 131.049118 120952.0 149.060547 3618.0 152.049591 4398.0 155.049042 118533.0 170.059875 55487.0 180.044312 1143178.0 188.057358 2822.0 198.054886 1813625.0 210.054825 429759.0 228.065308 416340.0 239.081253 6211.0 244.50174 2978.0 266.117249 952091.0 294.111237 58199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121116 PEPMASS=310.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-4-methylpentanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O INCHI=InChI=1S/C18H17NO4/c1-10(2)9-14(18(22)23)19-16(20)12-7-3-5-11-6-4-8-13(15(11)12)17(19)21/h3-8,10,14H,9H2,1-2H3,(H,22,23) INCHIAUX=QCTRFEAQMSEZIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121116 SCANS=18681 54.92783 2561.0 55.16568 2258.0 56.50362 2062.0 73.72419 2272.0 87.84594 2044.0 87.924622 1984.0 92.376549 2506.0 134.079941 2300.0 159.845657 2231.0 171.044998 2736.0 181.053787 9117.0 183.045517 55674.0 193.279938 2100.0 196.040543 170085.0 208.385681 4160.0 208.40451 4508.0 209.048462 15084.0 212.037766 2724.0 223.038956 3244.0 223.064011 129410.0 266.118774 307822.0 310.107056 9947.0 310.173523 3583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121117 PEPMASS=464.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-[4-(m ethylethyl)phenyl]prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)c(OC)c1 INCHI=InChI=1S/C29H37NO4/c1-20(2)22-11-8-21(9-12-22)10-15-27(31)30-18-17-29(32)16-6-5-7-25(29)28(30)24-14-13-23(33-3)19-26(24)34-4/h8-15,19-20,25,28,32H,5-7,16-18H2,1-4H3/b15-10+ INCHIAUX=MMZCJIUBMRKRDI-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121117 SCANS=18682 51.618301 15345.0 53.002682 21203.0 65.174591 15642.0 67.054626 123460.0 70.798126 16279.0 73.961838 17328.0 77.038971 34342.0 79.054749 16949.0 91.054573 139558.0 96.080887 131321.0 103.046432 33111.0 103.054237 911573.0 105.069839 124251.0 107.084457 17017.0 109.101257 156747.0 115.054298 66186.0 117.069283 119429.0 118.668037 18268.0 119.035294 16751.0 119.085533 87579.0 121.064743 165527.0 125.095749 23052.0 125.750877 17011.0 127.186119 18472.0 128.063034 31712.0 129.070251 69302.0 130.077759 171568.0 130.659653 26263.0 131.049194 33843268.0 131.440582 31026.0 136.112122 3932591.0 139.075546 75185.0 143.085236 64554.0 145.101151 616970.0 149.060425 23134.0 151.06102 32911.0 151.075317 1256883.0 154.122604 16559984.0 155.085617 88700.0 158.07373 31749.0 172.075806 82244.0 173.09613 15576739.0 190.122406 90140.0 212.692108 18008.0 215.981003 19478.0 216.138458 133496.0 231.136917 20937.0 257.154236 119363.0 274.179474 217468.0 275.163788 25154.0 292.191711 29389.0 308.200226 77410.0 326.21109 9178759.0 368.297028 15819.0 446.266815 29248.0 464.279602 75196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121118 PEPMASS=486.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl]-3-[4-(m ethylethyl)phenyl]prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)c(OC)c1 INCHI=InChI=1S/C29H37NO4/c1-20(2)22-11-8-21(9-12-22)10-15-27(31)30-18-17-29(32)16-6-5-7-25(29)28(30)24-14-13-23(33-3)19-26(24)34-4/h8-15,19-20,25,28,32H,5-7,16-18H2,1-4H3/b15-10+ INCHIAUX=MMZCJIUBMRKRDI-XNTDXEJSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121118 SCANS=18683 56.315868 3522.0 59.20668 3036.0 64.978683 3195.0 92.387321 3485.0 103.602287 2978.0 104.297333 3476.0 108.613258 3072.0 123.709061 3804.0 174.063614 3258.0 303.181274 5585.0 471.239288 19085.0 483.498901 15817.0 486.261414 8722730.0 489.043976 16228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121119 PEPMASS=220.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dimethyl[(6-nitroindol-3-yl)methyl]amine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12 INCHI=InChI=1S/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3 INCHIAUX=PMTRDROSYRMMAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121119 SCANS=18684 51.087101 5944.0 69.672958 6236.0 71.480461 5934.0 77.208656 5859.0 83.403328 5939.0 102.046341 24209.0 104.049316 51941.0 105.057587 50435.0 117.057213 225874.0 120.044121 7886.0 128.049011 22344.0 129.0569 204075.0 129.067398 9309.0 132.044785 8196.0 133.052109 75495.0 145.052124 455036.0 161.047058 6476146.0 163.050964 32321.0 170.608383 8467.0 175.05014 11737454.0 210.482742 12331.0 220.108093 39563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121120 PEPMASS=218.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dimethyl[(6-nitroindol-3-yl)methyl]amine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12 INCHI=InChI=1S/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3 INCHIAUX=PMTRDROSYRMMAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121120 SCANS=18685 55.05843 2106.0 82.413811 2605.0 84.202606 1991.0 88.351982 2518.0 89.483673 2087.0 95.409187 2016.0 99.925819 3167.0 105.575706 2537.0 118.674637 2740.0 127.870216 3181.0 128.878036 4368.0 136.22995 3080.0 144.04567 15393.0 159.860184 58099.0 174.043518 283689.0 175.051483 31472.0 191.046494 9865.0 206.033401 447988.0 217.852737 2936.0 218.093582 708179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121121 PEPMASS=254.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dimethyl[(6-nitroindol-3-yl)methyl]amine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12 INCHI=InChI=1S/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3 INCHIAUX=PMTRDROSYRMMAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121121 SCANS=18686 51.068211 1790.0 56.37981 1692.0 61.20829 1937.0 66.75106 2208.0 92.389091 2693.0 107.077553 1960.0 109.822731 1998.0 111.394951 2100.0 118.662743 2176.0 118.671791 2266.0 131.436432 1981.0 135.344421 2295.0 167.536575 2286.0 174.043762 2538.0 206.03244 5009.0 218.093887 13010.0 252.142792 2418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121122 PEPMASS=367.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=SXETUOKNFIUUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121122 SCANS=18687 51.508209 2713.0 57.013981 4599.0 59.029499 5087.0 63.02354 4016.0 70.474777 2862.0 83.029373 142672.0 87.67907 2802.0 89.038673 7296.0 108.750504 4098.0 109.044769 5510810.0 109.339897 4868.0 150.070923 4006.0 212.081314 4272.0 257.048615 36136.0 258.058807 3916.0 271.064087 5111.0 296.0755 3038.0 323.807861 2977.0 327.607391 3186.0 347.096924 4382.0 367.101624 1185973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121123 PEPMASS=389.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=SXETUOKNFIUUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121123 SCANS=18688 57.456581 2600.0 65.103104 2350.0 92.374191 2961.0 109.044693 4888.0 117.37323 2625.0 127.305481 2333.0 138.533493 2253.0 140.348389 2591.0 188.542877 2454.0 275.870483 2526.0 279.030731 47388.0 280.038422 57184.0 389.083801 1184716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121124 PEPMASS=365.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(4-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=SXETUOKNFIUUAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121124 SCANS=18689 57.975189 133443.0 65.013901 17805.0 65.998207 2993.0 70.000504 2263.0 92.025047 10891.0 92.382851 4244.0 144.806183 2719.0 155.061508 151318.0 156.056702 25955.0 182.946686 2453.0 197.059357 98177.0 198.066467 22145.0 209.620132 4394.0 223.062576 4809.0 225.078217 109851.0 228.023605 42570.0 255.034698 372362.0 256.042542 716858.0 278.986481 4294.0 322.080658 4623.0 344.977692 3957.0 365.087372 216302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121125 PEPMASS=539.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(6,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(20-10-11-22(29)24(30)26(20)32-15)12-13-31-23(35)14-34-27(36)21-5-3-2-4-19(21)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=CIEKOAABKWQQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121125 SCANS=18690 51.02359 8688.0 57.36211 4088.0 78.034233 33988.0 83.303627 4226.0 89.038788 6754.0 91.054192 9049.0 92.373512 4370.0 102.033958 5843.0 102.733124 4244.0 104.280746 6110.0 105.033188 26159.0 111.000389 4859.0 116.049438 482203.0 120.043602 14748.0 129.044891 18507.0 130.028748 1841053.0 134.059891 149411.0 138.011032 7484.0 141.009872 20931.0 156.080002 5056.0 157.075592 45824.0 163.006042 51426.0 163.989517 27160.0 164.025467 7244.0 166.005402 144137.0 181.016312 5407.0 189.323517 4550.0 190.04158 54522.0 190.064667 45859.0 191.049316 355897.0 191.072311 188661.0 198.894623 4150.0 199.030991 20094.0 203.49646 4218.0 205.055237 7373.0 205.075897 166441.0 206.059891 25413.0 206.083572 223407.0 207.664062 22137.0 210.993073 9430.0 214.04184 8006.0 215.06076 4426.0 216.068115 56023.0 218.083054 20818.0 224.002502 6680.0 224.025818 22338.0 226.017624 249018.0 226.041351 616831.0 227.026871 5953.0 227.04892 41319.0 232.062057 8728.0 233.070694 4443840.0 234.078461 2025308.0 239.036041 16227.0 240.04361 70981.0 241.052505 292947.0 242.036285 481729.0 251.036438 92605.0 252.045105 20771.0 253.028473 32282.0 253.053711 5853.0 267.03183 45083.0 268.039734 176898.0 269.047241 7180771.0 271.044495 6516.0 287.057739 8874.0 297.042084 4882959.0 299.038269 5123.0 310.073425 161379.0 539.078857 38039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121126 PEPMASS=537.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(6,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(20-10-11-22(29)24(30)26(20)32-15)12-13-31-23(35)14-34-27(36)21-5-3-2-4-19(21)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=CIEKOAABKWQQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121126 SCANS=18691 57.93161 6348.0 66.078697 5901.0 71.020683 10201.0 71.024712 208006.0 74.860046 6131.0 79.846497 6606.0 81.710762 6653.0 102.034798 53442.0 104.294113 10283.0 134.838867 6682.0 157.989532 8582.0 190.066391 9669.0 197.988266 110677.0 206.06012 47384.0 210.056808 8180.0 212.003677 34345.0 215.0271 9815.0 222.056015 65407.0 224.004379 120421.0 224.071304 655663.0 226.018982 13104.0 226.042725 329579.0 228.970154 32832.0 229.042725 8668.0 241.029816 3361208.0 242.037552 546666.0 242.98555 66883.0 254.04039 7474.0 255.032883 260623.0 267.009521 818107.0 269.047424 60126.0 296.036133 115537.0 361.926208 8502.0 537.066162 14838601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121127 PEPMASS=561.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(6,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(20-10-11-22(29)24(30)26(20)32-15)12-13-31-23(35)14-34-27(36)21-5-3-2-4-19(21)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=CIEKOAABKWQQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121127 SCANS=18692 56.965099 6521.0 62.660271 3274.0 65.907639 3235.0 74.931053 3318.0 82.388611 5165.0 91.054771 3291.0 92.366058 4007.0 104.270737 3635.0 118.638184 3647.0 174.454758 3217.0 181.052063 3483.0 191.049332 24538.0 192.037979 4812.0 193.046646 17791.0 226.018692 7935.0 228.015091 13323.0 235.714844 3494.0 252.835983 3414.0 266.116119 3551.0 266.571533 3686.0 288.921448 6121.0 561.062073 5139119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121128 PEPMASS=573.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(6,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(20-10-11-22(29)24(30)26(20)32-15)12-13-31-23(35)14-34-27(36)21-5-3-2-4-19(21)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=CIEKOAABKWQQES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121128 SCANS=18693 93.317596 2963.0 96.318169 3152.0 112.985191 3916.0 136.931412 2919.0 143.657104 2892.0 146.961288 5568.0 164.926819 17199.0 174.955795 15312.0 177.849594 3074.0 189.06546 3361.0 192.989532 3949.0 208.982254 3345.0 226.041763 4100.0 230.985077 3407.0 232.913132 4870.0 241.030029 52697.0 242.037704 5936.0 242.94426 2837.0 242.985718 4479.0 257.990509 5385.0 259.987335 5729.0 266.982269 3852.0 278.984589 3623.0 290.98584 12953.0 300.903351 6374.0 304.984406 3571.0 309.9841 3609.0 340.985321 3538.0 359.981598 22844.0 368.888214 5200.0 378.979187 15774.0 428.976929 38623.0 448.982025 26965.0 466.968262 3096.0 468.984833 12449.0 512.976379 3678.0 537.065979 245181.0 572.983398 20699.0 1129.801392 3091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121129 PEPMASS=344.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 1-[2-(4-fluorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)n(CCOc2ccc(F)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C19H18FNO4/c1-12-18(19(23)24-2)16-11-14(22)5-8-17(16)21(12)9-10-25-15-6-3-13(20)4-7-15/h3-8,11,22H,9-10H2,1-2H3 INCHIAUX=OJWBZEZPYKUQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121129 SCANS=18694 53.039028 3868.0 60.752499 2691.0 73.679993 2889.0 75.654053 2793.0 81.033791 30883.0 91.054451 51937.0 103.054108 17704.0 107.465607 3379.0 109.044823 119122.0 111.024269 3894.0 111.0606 53474.0 117.057411 15019.0 117.070007 20577.0 118.064987 5672.0 119.049149 22393.0 120.080879 18663.0 128.061813 3294.0 130.065628 22494.0 131.048981 12936.0 131.073105 14246.0 132.081009 7180.0 133.052277 36928.0 133.088516 54127.0 134.059937 3858.0 137.039719 78764.0 139.055145 68081.0 139.600311 2903.0 140.974487 2968.0 143.073044 4760.0 144.044388 6852.0 144.080856 93156.0 145.052139 116417.0 145.064835 32063.0 145.088409 79431.0 146.060028 88107.0 146.0961 20983.0 147.067688 15234.0 148.075806 50591.0 149.047363 4811.0 154.065186 15358.0 155.073486 7516.0 156.080597 18687.0 158.060013 72789.0 159.067474 16323.0 160.038895 5778.0 160.075623 283439.0 160.111954 7340.0 161.083252 44366.0 161.936539 3223.0 162.055023 5368.0 162.092606 3969.0 171.069489 3700.0 172.040115 12233.0 172.075577 324211.0 173.047165 1421932.0 173.083328 829236.0 174.055054 104174.0 174.091248 200222.0 176.070663 68794.0 183.068314 4131.0 184.075409 18588.0 185.047226 3247.0 186.054901 137726.0 188.070114 37173.0 188.106308 30150.0 190.050049 6487.0 191.058182 22269.0 199.063263 14248.0 200.07048 554341.0 201.078323 340471.0 202.085999 18256.0 204.064926 23006.0 205.07283 6530.0 217.073517 4918.0 218.080261 28760.0 219.085236 12161.0 220.974091 5404.0 232.096558 74016.0 233.067581 3260.0 256.11264 12549.0 284.10791 23905.0 285.11554 4316.0 300.139862 3363.0 312.102509 1280796.0 330.111572 11478.0 344.128784 1459317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121130 PEPMASS=343.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 1-[2-(4-fluorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)n(CCOc2ccc(F)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C19H18FNO4/c1-12-18(19(23)24-2)16-11-14(22)5-8-17(16)21(12)9-10-25-15-6-3-13(20)4-7-15/h3-8,11,22H,9-10H2,1-2H3 INCHIAUX=OJWBZEZPYKUQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121130 SCANS=18695 56.522911 2165.0 65.706398 2064.0 66.736794 3511.0 92.369133 3264.0 104.278328 3333.0 119.32457 2438.0 121.052162 3141.0 131.048691 2952.0 131.072861 14665.0 144.081223 3779.0 146.060089 9199.0 146.096222 17101.0 148.038605 3581.0 149.047394 3677.0 158.06012 45495.0 159.067856 71902.0 160.075272 10656.0 172.075684 13466.0 173.047028 25702.0 173.083649 14848.0 174.091003 54985.0 174.353455 2725.0 176.070374 5881.0 186.055115 68884.0 190.086212 14885.0 200.07019 45561.0 201.079071 3116.0 204.065079 3549.0 205.073181 4221.0 209.244263 3392.0 218.08107 615650.0 220.615448 2855.0 232.097809 3992.0 312.103058 9402.0 343.121033 356563.0 344.127533 2918.0 384.752136 2469.0 608.032532 2436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121131 PEPMASS=388.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 1-[2-(4-fluorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(C)n(CCOc2ccc(F)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C19H18FNO4/c1-12-18(19(23)24-2)16-11-14(22)5-8-17(16)21(12)9-10-25-15-6-3-13(20)4-7-15/h3-8,11,22H,9-10H2,1-2H3 INCHIAUX=OJWBZEZPYKUQKR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121131 SCANS=18696 73.245903 2407.0 74.359558 2341.0 84.947792 2326.0 104.275169 2172.0 111.025047 38696.0 162.055481 3481.0 162.47438 2410.0 188.034973 2814.0 203.05896 10050.0 209.547775 5374.0 229.289246 2326.0 342.113403 40774.0 387.047729 2346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121132 PEPMASS=463.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{1-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethyl}(3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC(C)N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C23H30N2O8/c1-13(25-23(27)15-10-18(30-4)21(33-7)19(11-15)31-5)12-24-22(26)14-8-16(28-2)20(32-6)17(9-14)29-3/h8-11,13H,12H2,1-7H3,(H,24,26)(H,25,27) INCHIAUX=GJYBMGDRIGIOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121132 SCANS=18697 50.015659 4519.0 51.023399 9339.0 53.039028 56300.0 54.162151 3443.0 55.01836 18153.0 55.054749 7407.0 58.062481 6871.0 58.065609 134605.0 59.0495 5421.0 65.038963 103972.0 66.046837 34023.0 66.740913 3398.0 67.018082 9393.0 67.054581 47587.0 68.025909 8194.0 68.997421 15200.0 69.033783 34105.0 71.013 3883.0 71.049423 24032.0 73.950859 4720.0 75.044319 45842.0 77.038933 7015.0 78.046753 33866.0 79.054512 605821.0 80.062248 7022.0 81.033768 417852.0 81.070107 287477.0 81.075546 9467.0 82.041313 17450.0 83.013046 6608.0 83.049408 35177.0 85.02845 30005.0 85.064461 4502.0 91.054176 37968.0 92.025917 35496.0 93.033569 53548.0 94.041428 90333.0 95.04921 129057.0 96.056992 280714.0 97.028412 8233.0 97.064621 7178.0 98.036201 15461.0 99.044067 21405.0 105.033127 15313.0 105.044746 14457.0 106.041107 6315.0 107.012703 22058.0 107.04911 51937.0 108.056831 94893.0 109.028381 87946.0 109.064751 455256.0 110.072868 7106.0 111.04406 22200.0 111.072281 6674.0 111.080437 133130.0 113.023293 82305.0 113.05957 93450.0 116.832687 3612.0 118.649063 4324.0 121.028343 80306.0 121.064636 9413.0 122.036148 392509.0 123.04422 30057.0 124.051826 679079.0 125.023499 5791.0 125.05899 8688.0 125.638077 3935.0 126.030777 4706.0 127.03907 17182.0 128.046692 135662.0 128.056595 7193.0 134.036102 4082.0 135.044052 22719.0 135.092102 4954.0 137.023178 157628.0 137.034348 7993.0 138.067642 4931.0 139.03981 15509.0 139.075287 987225.0 140.047165 15255.0 141.018204 158054.0 141.054825 15914.0 143.07048 45246.0 151.038757 162552.0 152.046677 1455634.0 154.062592 46211.0 155.033905 20693.0 156.041534 311132.0 161.107315 51038.0 162.114746 39085.0 167.034271 7240.0 167.07048 21812.0 170.056549 16376.0 171.064514 15929.0 177.101761 8411.0 180.041626 24175.0 184.036575 117537.0 185.080948 88125.0 189.101715 4674.0 190.109482 44123.0 195.065063 8856903.0 205.096954 274841.0 206.081253 33896.0 207.112259 17440.0 217.097885 31502.0 218.104935 26039.0 221.091675 185043.0 222.077118 15494.0 235.107635 88178.0 236.090622 6723.0 236.116455 6066.0 251.138657 2673657.0 252.122498 382661.0 273.690765 4263.0 292.588531 4612.0 295.128876 6429.0 445.196503 84085.0 463.206696 251040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121133 PEPMASS=507.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{1-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethyl}(3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC(C)N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C23H30N2O8/c1-13(25-23(27)15-10-18(30-4)21(33-7)19(11-15)31-5)12-24-22(26)14-8-16(28-2)20(32-6)17(9-14)29-3/h8-11,13H,12H2,1-7H3,(H,24,26)(H,25,27) INCHIAUX=GJYBMGDRIGIOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121133 SCANS=18698 70.94976 2836.0 118.659927 2674.0 137.025497 4284.0 137.99588 3542.0 153.01918 37987.0 164.035172 5575.0 178.014282 3200.0 178.050903 4312.0 179.023087 2585.0 179.071106 2978.0 181.037979 5277.0 193.038361 35466.0 194.046204 12277.0 204.601685 3579.0 207.053268 35823.0 208.061462 98215.0 210.077484 35371.0 220.061157 3191.0 222.077057 63301.0 256.188049 2758.0 262.1716 2668.0 310.520935 2941.0 449.917175 2555.0 461.192932 633330.0 972.471313 3056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121134 PEPMASS=485.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{1-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethyl}(3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC(C)N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C23H30N2O8/c1-13(25-23(27)15-10-18(30-4)21(33-7)19(11-15)31-5)12-24-22(26)14-8-16(28-2)20(32-6)17(9-14)29-3/h8-11,13H,12H2,1-7H3,(H,24,26)(H,25,27) INCHIAUX=GJYBMGDRIGIOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121134 SCANS=18699 60.87841 3497.0 73.946228 3406.0 82.392059 3766.0 88.109909 3183.0 91.160042 3888.0 96.010887 3371.0 99.574982 3487.0 108.758621 3402.0 157.959961 3927.0 165.693207 3302.0 194.08075 4051.0 195.065598 8380.0 210.152679 5711.0 249.444061 3818.0 284.838776 3952.0 469.155731 13866.0 470.16571 37530.0 482.429871 4377.0 485.188995 10298170.0 487.981873 6283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121135 PEPMASS=461.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{1-methyl-2-[(3,4,5-trimethoxyphenyl)carbonylamino]ethyl}(3,4,5-trimethoxyph enyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NCC(C)N=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C23H30N2O8/c1-13(25-23(27)15-10-18(30-4)21(33-7)19(11-15)31-5)12-24-22(26)14-8-16(28-2)20(32-6)17(9-14)29-3/h8-11,13H,12H2,1-7H3,(H,24,26)(H,25,27) INCHIAUX=GJYBMGDRIGIOBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121135 SCANS=18700 65.002853 28408.0 68.735687 3289.0 81.034302 6817.0 82.005676 5344.0 96.992981 3747.0 97.029373 52177.0 99.008614 13652.0 109.029243 26110.0 110.000778 60446.0 112.987823 19664.0 120.008926 3210.0 120.992882 13009.0 123.008537 13116.0 124.015953 3933.0 125.024429 50305.0 125.995857 80332.0 129.990234 4208.0 134.025009 5165.0 137.024353 114894.0 137.995911 104063.0 138.032074 5481.0 139.003998 5903.0 140.011429 5820.0 141.019516 25506.0 148.040512 5722.0 149.025513 3506.0 151.040009 65925.0 153.019348 297147.0 153.055115 23388.0 153.990768 35606.0 155.035019 29115.0 162.019485 16437.0 163.027634 5490.0 163.998901 13837.0 164.035156 60368.0 165.055618 6329.0 166.014145 39673.0 166.049698 5311.0 166.063629 13629.0 168.042953 27214.0 169.014938 6070.0 176.036484 4321.0 177.042007 5227.0 178.014679 149794.0 178.05101 46835.0 179.022537 82725.0 179.071045 15606.0 180.066467 6012.0 181.037949 70483.0 192.030319 232211.0 193.038071 619037.0 194.046097 70916.0 195.053864 23030.0 196.061584 19941.0 198.053604 6115.0 205.037064 24008.0 206.045578 6389.0 207.053726 439154.0 208.0616 487288.0 210.077286 306241.0 210.096741 6646.0 220.060867 15765.0 221.071136 6138.0 222.077164 300172.0 235.085236 6593.0 241.058228 5048.0 250.108719 39015.0 293.115601 6449.0 445.160492 3657.0 446.169647 99211.0 446.237305 5283.0 461.19342 4573959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121136 PEPMASS=332.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[2-(3-cyano(5,6,7-trihydrocyclopenta[1,2-e]pyridin-2-ylthio))acetyl]pyr rolidine-2-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(nc1SCC(=O)N1CCCC1C(=O)O)CCC2 INCHI=InChI=1S/C16H17N3O3S/c17-8-11-7-10-3-1-4-12(10)18-15(11)23-9-14(20)19-6-2-5-13(19)16(21)22/h7,13H,1-6,9H2,(H,21,22)/t13-/m0/s1 INCHIAUX=YSRCAOXCAWKYHU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121136 SCANS=18701 54.095131 2466.0 55.260712 2846.0 59.686771 3351.0 59.69022 2735.0 65.778282 2490.0 70.06134 4571.0 70.065483 86043.0 70.413712 2868.0 78.51358 2533.0 88.981941 2802.0 92.383652 2633.0 103.416473 2602.0 104.290443 3177.0 116.070343 36514.0 127.384407 2907.0 136.210907 3744.0 145.076004 56699.0 148.02272 4062.0 149.029114 11768.0 161.070602 41379.0 162.036682 10031.0 187.032303 16101.0 189.047943 2172282.0 207.05925 10827.0 217.042847 1344164.0 218.868149 3394.0 234.475037 2668.0 237.004486 3049.0 332.106018 29498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121137 PEPMASS=330.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-[2-(3-cyano(5,6,7-trihydrocyclopenta[1,2-e]pyridin-2-ylthio))acetyl]pyr rolidine-2-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(nc1SCC(=O)N1CCCC1C(=O)O)CCC2 INCHI=InChI=1S/C16H17N3O3S/c17-8-11-7-10-3-1-4-12(10)18-15(11)23-9-14(20)19-6-2-5-13(19)16(21)22/h7,13H,1-6,9H2,(H,21,22)/t13-/m0/s1 INCHIAUX=YSRCAOXCAWKYHU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121137 SCANS=18702 57.97517 14130.0 87.308411 2407.0 88.092247 2339.0 91.580093 2344.0 92.050293 2743.0 95.192284 2475.0 99.925377 5833.0 110.060982 57388.0 114.055908 129901.0 118.665268 2390.0 127.079437 2286.0 159.002274 14553.0 173.018143 9347.0 174.03775 4524.0 175.033447 847796.0 187.034103 13806.0 188.040771 40192.0 189.04921 94570.0 205.860977 3253.0 210.796463 4059.0 215.029099 9050.0 217.044693 3677.0 219.1539 2782.0 233.03833 3494.0 241.080658 5818.0 286.101898 239165.0 312.081146 139264.0 330.091827 120667.0 341.171173 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121138 PEPMASS=354.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[2-(3-cyano(5,6,7-trihydrocyclopenta[1,2-e]pyridin-2-ylthio))acetyl]pyr rolidine-2-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(nc1SCC(=O)N1CCCC1C(=O)O)CCC2 INCHI=InChI=1S/C16H17N3O3S/c17-8-11-7-10-3-1-4-12(10)18-15(11)23-9-14(20)19-6-2-5-13(19)16(21)22/h7,13H,1-6,9H2,(H,21,22)/t13-/m0/s1 INCHIAUX=YSRCAOXCAWKYHU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121138 SCANS=18703 50.489552 2178.0 89.908073 2630.0 90.903412 2202.0 92.374741 2516.0 104.281464 3123.0 122.850861 2461.0 138.052505 40777.0 189.048706 2809.0 239.024902 24378.0 257.035065 103827.0 354.087463 532370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121139 PEPMASS=661.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-[2-(3-cyano(5,6,7-trihydrocyclopenta[1,2-e]pyridin-2-ylthio))acetyl]pyr rolidine-2-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2c(nc1SCC(=O)N1CCCC1C(=O)O)CCC2 INCHI=InChI=1S/C16H17N3O3S/c17-8-11-7-10-3-1-4-12(10)18-15(11)23-9-14(20)19-6-2-5-13(19)16(21)22/h7,13H,1-6,9H2,(H,21,22)/t13-/m0/s1 INCHIAUX=YSRCAOXCAWKYHU-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121139 SCANS=18704 50.920109 2792.0 57.975159 7192.0 63.465462 3079.0 65.569939 2753.0 90.065376 2984.0 91.69944 3202.0 92.050491 3894.0 92.394524 3192.0 110.060928 40852.0 114.055977 147885.0 114.575073 3675.0 118.676826 5248.0 159.002121 14028.0 173.017609 13735.0 175.033554 1160191.0 187.033752 6130.0 188.041641 39106.0 189.049347 89060.0 215.028473 20789.0 233.039108 5479.0 241.08165 6210.0 286.065613 6543.0 286.101807 173617.0 295.671295 3104.0 299.090881 3437.0 312.081024 138721.0 330.091736 387093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121140 PEPMASS=368.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(1-methyl-3-phenylpropyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCc1ccccc1)N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C20H21N3O2S/c1-14(11-12-15-7-3-2-4-8-15)21-18(24)13-26-20-22-17-10-6-5-9-16(17)19(25)23-20/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,23,25) INCHIAUX=BAZGEONHJRHCHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121140 SCANS=18705 51.02351 5048.0 53.039009 4987.0 53.693588 3508.0 58.02932 4178.0 58.065449 5913.0 65.03891 13698.0 77.038773 10701.0 82.384087 3947.0 91.054329 1758775.0 95.04911 5154.0 99.57093 3472.0 103.054047 88377.0 104.049133 51922.0 104.269539 3717.0 105.033234 34073.0 105.069641 32056.0 117.069656 23516.0 120.044197 7764.0 120.081017 6893.0 129.044418 13423.0 130.029343 5930.0 130.065186 7214.0 130.076965 4429.0 131.048904 37032.0 132.044327 6271218.0 133.101089 89254.0 135.043793 7063.0 136.075043 7171.0 145.039413 15918.0 145.100937 45087.0 147.054138 12675.0 150.054855 1479269.0 150.127609 2351796.0 160.062927 20689.0 162.001007 51891.0 177.065277 25025.0 178.01796 5864.0 179.028122 12709.0 191.027115 1496718.0 193.042313 43111.0 206.668961 3807.0 218.037369 6474.0 219.021988 4510161.0 280.838715 4027.0 340.959564 3544.0 368.141907 427143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121141 PEPMASS=366.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(1-methyl-3-phenylpropyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCc1ccccc1)N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C20H21N3O2S/c1-14(11-12-15-7-3-2-4-8-15)21-18(24)13-26-20-22-17-10-6-5-9-16(17)19(25)23-20/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,23,25) INCHIAUX=BAZGEONHJRHCHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121141 SCANS=18706 57.975231 68599.0 59.959782 3163.0 60.530071 2804.0 70.872673 2449.0 72.974907 3208.0 82.38945 2760.0 103.920326 11142.0 104.268997 3446.0 104.277039 2738.0 116.038101 3006.0 117.046021 20787.0 121.074348 2245.0 138.765869 2448.0 142.040512 5116.0 142.078995 2879.0 145.040894 93605.0 152.958893 2562.0 160.051849 454159.0 161.035843 36385.0 162.526184 2397.0 171.458984 2671.0 173.109253 25072.0 174.956314 3250.0 176.005356 17681.0 177.012985 99216.0 186.067047 9715.0 189.012939 56884.0 190.020767 3652.0 190.038666 18563.0 191.028778 121906.0 200.046021 2968.0 208.966599 11115.0 217.008087 35769.0 229.91333 4102.0 236.227798 2500.0 292.145935 394218.0 366.128326 276598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121142 PEPMASS=390.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-(1-methyl-3-phenylpropyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCc1ccccc1)N=C(O)CSc1nc(O)c2ccccc2n1 INCHI=InChI=1S/C20H21N3O2S/c1-14(11-12-15-7-3-2-4-8-15)21-18(24)13-26-20-22-17-10-6-5-9-16(17)19(25)23-20/h2-10,14H,11-13H2,1H3,(H,21,24)(H,22,23,25) INCHIAUX=BAZGEONHJRHCHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121142 SCANS=18707 54.32132 2607.0 62.208511 2238.0 82.388153 2568.0 83.514214 2445.0 86.195892 2388.0 90.572472 2254.0 92.362717 2257.0 111.76178 2594.0 136.728668 2547.0 167.429657 2481.0 200.267487 2976.0 241.003845 116550.0 244.076584 3446.0 269.617981 2728.0 390.123993 1774699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121143 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2cccc(O)c2)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 INCHIAUX=JVSPTYZZNUXJHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121143 SCANS=18708 55.01844 6919.0 56.965309 17498.0 65.039009 105432.0 65.042778 3921.0 71.95224 22227.0 73.086632 3322.0 79.021446 14791.0 84.95993 2193245.0 91.054367 256032.0 91.06089 6574.0 92.370712 4134.0 93.033546 66724.0 95.049232 114136.0 98.036201 17237.0 102.970207 329432.0 103.054398 15037.0 105.033569 4172.0 107.049271 36984.0 111.044052 38063.0 119.049187 469523.0 120.015167 3444.0 120.980957 74803.0 121.028442 2854841.0 121.064377 35809.0 123.043907 19548.0 125.986557 33661.0 129.033524 6069.0 134.978363 42081.0 138.992004 4286.0 139.039124 19183.0 141.01178 4966.0 143.086349 3463.0 143.996887 6973.0 145.017273 3774.0 147.044037 1740386.0 147.949966 7340.0 152.061935 55855.0 152.988907 42087.0 153.069855 71239.0 153.96286 3512.0 162.973541 349911.0 163.027756 4241.0 165.069809 42557.0 165.961349 6091.0 166.077225 22350.0 167.085495 341786.0 169.064255 6196.0 171.080185 43234.0 176.061691 22848.0 177.069809 173315.0 178.077454 29085.0 179.085159 14621.0 180.984131 1336086.0 181.064545 101124.0 183.080399 5599.0 184.712646 3716.0 185.096878 4028.0 194.072754 27611.0 195.080414 606020.0 197.03952 3305.0 197.059937 14723.0 198.067673 40059.0 198.994736 174040.0 199.075211 160460.0 204.000366 110825.0 205.064102 38697.0 206.448288 2927.0 213.091278 16618.0 221.012833 6841.0 222.011215 5912.0 223.075165 739431.0 226.06221 424390.0 240.990875 27813.0 241.085709 1428156.0 247.922653 3258.0 322.062836 3314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121144 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2cccc(O)c2)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 INCHIAUX=JVSPTYZZNUXJHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121144 SCANS=18709 51.02322 3620.0 54.196548 3329.0 55.01828 12976.0 56.965248 7013.0 65.03894 177026.0 71.952179 4785.0 77.038727 3933.0 78.404137 3526.0 79.021523 33801.0 84.959839 671670.0 91.054283 422836.0 93.033409 98772.0 93.069794 5492.0 95.049103 198601.0 95.641739 4044.0 98.036263 21042.0 102.970078 64751.0 103.05407 19999.0 104.264664 4700.0 105.033493 5143.0 107.049103 55562.0 111.010193 4188.0 111.043869 52342.0 119.049072 738962.0 120.684372 3727.0 121.02832 4658168.0 121.064529 62067.0 121.373444 4809.0 123.043922 28128.0 125.98613 12812.0 129.033142 7560.0 134.978485 15587.0 136.187775 4093.0 139.039032 31853.0 141.01149 23029.0 143.085403 6251.0 147.043915 2904369.0 150.014557 4041.0 152.061981 89693.0 153.069733 125010.0 153.424545 3589.0 162.973511 139697.0 165.06955 79843.0 166.077393 37385.0 167.085388 556096.0 169.065201 7377.0 170.072342 5693.0 171.080322 66117.0 176.061813 29743.0 177.069763 280838.0 178.077271 63125.0 179.085678 28138.0 180.983932 344702.0 181.046524 6205.0 181.064453 170731.0 183.080017 6991.0 185.095779 6521.0 188.03273 4828.0 194.072693 36907.0 195.080246 975669.0 197.038223 5879.0 197.059448 20769.0 198.066925 44005.0 198.994537 32061.0 199.075134 278694.0 203.001495 7521.0 204.00029 37141.0 205.062927 54048.0 213.091263 30724.0 221.011749 15961.0 223.075027 1212217.0 226.062119 659312.0 241.085571 2331757.0 338.43158 4345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121145 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3'-Hydroxyflavanone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2cccc(O)c2)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2 INCHIAUX=JVSPTYZZNUXJHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121145 SCANS=18710 55.48465 2062.0 55.976559 2343.0 61.380611 2348.0 63.666531 2151.0 82.40255 3031.0 93.034683 16322.0 102.956993 23877.0 104.288162 3460.0 117.034981 14654.0 119.050217 325465.0 145.029343 26958.0 148.921707 2907.0 151.055618 15339.0 157.973801 2841.0 163.040848 3161.0 165.070999 75195.0 167.049881 20035.0 181.897766 2633.0 183.082062 4906.0 183.859848 2194.0 193.065933 199202.0 197.06073 10983.0 210.903976 3052.0 211.077011 20630.0 220.053101 96138.0 221.060944 1142239.0 238.870087 4666.0 239.071426 123412.0 250.839005 2231.0 254.687714 2710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121146 PEPMASS=382.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13ClFN5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-8-3-4-10(17)9(16)5-8/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=RAQFNXMRTGCAKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121146 SCANS=18711 57.045132 3856.0 58.995411 38389.0 59.726379 2761.0 66.732353 3515.0 74.395126 3059.0 84.985748 3864.0 94.040192 4625.0 99.000641 3047.0 108.20253 3175.0 110.034767 5338.0 110.047523 6136.0 118.638222 3577.0 120.055878 4300.0 122.040176 7397.0 123.047974 25907.0 124.050552 16281.0 125.016907 3558.0 126.000763 5754.0 126.011681 16242.0 137.045715 494769.0 138.012039 4171.0 140.027435 15164.0 144.023529 3472.0 145.008499 6352.0 148.050491 15462.0 149.045685 54239.0 150.053223 19529.0 150.996231 7585.0 151.042618 62420.0 151.06131 82642.0 152.02771 43388.0 153.010925 4263.0 153.022827 21372.0 154.006851 97441.0 156.001434 7225.0 156.022736 3651.0 158.016617 75768.0 161.045364 24067.0 163.061813 6691.0 164.068649 5512.0 165.077103 19153.0 166.042526 3349.0 167.002151 28600.0 168.009506 16180.0 168.022751 143082.0 169.007187 18168.0 169.019806 10020.0 172.01709 12440.0 175.061234 201861.0 176.068878 47428.0 177.020889 3217.0 177.077057 12726.0 181.017685 2138849.0 182.038498 4707.0 183.995834 13752.0 193.017715 6627.0 194.025055 13376.0 195.03331 792994.0 196.040802 17097.0 196.734955 3564.0 197.048416 11545.0 199.030472 4657.0 209.012192 84036.0 209.048889 1575255.0 227.058945 13164.0 236.059174 14054.0 237.043686 3347170.0 250.075302 36577.0 262.796783 4236.0 364.041107 13508.0 382.053223 111733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121147 PEPMASS=380.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13ClFN5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-8-3-4-10(17)9(16)5-8/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=RAQFNXMRTGCAKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121147 SCANS=18712 55.1548 3164.0 57.885132 2635.0 57.975109 30376.0 65.014191 11397.0 86.647476 2574.0 92.025322 11745.0 92.369682 3585.0 93.045891 37704.0 118.097603 2790.0 118.645126 3599.0 123.997513 11066.0 133.889664 2824.0 134.023376 4673.0 135.031219 194751.0 136.194305 2666.0 137.005249 5803.0 138.012955 5794.0 139.033096 4778.0 144.002487 3527.0 146.961517 4276.0 149.046173 3237.0 152.028778 45854.0 161.046646 14325.0 163.062531 149436.0 165.995575 25058.0 166.044312 25941.0 167.00325 115485.0 168.997818 14919.0 173.047104 5373.0 179.003281 329472.0 179.057434 16148.0 179.99263 53489.0 180.009689 4365.0 180.124054 3226.0 181.018295 4048.0 182.989166 118179.0 187.974075 24497.0 193.018448 4632.0 194.026733 425166.0 195.034561 604292.0 196.012482 2708.0 207.034851 27828.0 208.619278 12780.0 209.050171 112718.0 215.969284 135387.0 235.030228 67673.0 237.303665 2667.0 278.024872 90547.0 306.056396 108151.0 322.031555 4674.0 336.51767 2697.0 337.032959 6612.0 380.038818 411865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121148 PEPMASS=404.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13ClFN5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-8-3-4-10(17)9(16)5-8/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=RAQFNXMRTGCAKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121148 SCANS=18713 54.769421 2576.0 55.26379 2217.0 56.311581 2373.0 96.406433 2491.0 97.036667 2455.0 118.64016 2744.0 161.057556 2829.0 218.023178 16322.0 246.351898 2409.0 403.526459 4631.0 404.034882 1556751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121149 PEPMASS=761.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C15H13ClFN5O2S/c1-2-22-13-12(14(24)19-7-18-13)21-15(22)25-6-11(23)20-8-3-4-10(17)9(16)5-8/h3-5,7H,2,6H2,1H3,(H,20,23)(H,18,19,24) INCHIAUX=RAQFNXMRTGCAKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121149 SCANS=18714 53.8368 3791.0 57.975288 6900.0 70.147636 3417.0 78.901314 3232.0 93.045563 3548.0 135.031052 41598.0 163.062485 27075.0 165.99556 3974.0 166.044434 4238.0 167.003479 15716.0 179.003479 52043.0 179.992203 13099.0 182.989044 29536.0 187.974686 13580.0 194.026733 90734.0 195.0345 128649.0 204.362167 3630.0 207.034424 3842.0 209.050186 16512.0 215.969604 16869.0 235.028305 5795.0 278.024567 17488.0 306.057281 23414.0 321.732941 3563.0 350.755493 3638.0 380.039032 252122.0 458.999084 3759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121150 PEPMASS=342.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H21NO5/c1-10-16(19(23)25-3)17(11-7-8-13(21)15(9-11)24-2)18-12(20-10)5-4-6-14(18)22/h7-9,17,20-21H,4-6H2,1-3H3 INCHIAUX=KCZYRPKBIWYGGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121150 SCANS=18715 63.023392 2800.0 65.002823 33913.0 71.013397 2401.0 77.13401 2205.0 83.013687 11361.0 91.018753 96194.0 92.412842 3410.0 95.013832 18483.0 106.005753 2856.0 108.021667 64557.0 109.028664 5530.0 111.00885 39100.0 123.009148 20213.0 123.045158 72058.0 124.016617 52350.0 134.060898 2717.0 139.003479 10698.0 142.06665 3224.0 146.060883 11043.0 148.040344 17597.0 148.076324 20067.0 149.04808 13799.0 158.06105 54261.0 160.076752 40174.0 162.032013 4041.0 162.055801 22903.0 164.047791 3093.0 164.072037 13742.0 174.056229 23004.0 174.092422 4126.0 186.055435 5799.0 188.03476 3245.0 190.088562 3533.0 191.058899 5836.0 203.059067 36187.0 216.06781 2981.0 218.082352 165140.0 223.048965 4713.0 235.048706 28011.0 266.082642 17791.0 268.097809 97603.0 270.076843 26959.0 278.080383 9361.0 280.061188 39007.0 294.078156 30533.0 295.083069 5616.0 297.395386 2819.0 310.108124 5533.0 312.088654 23887.0 327.11142 10714.0 342.134644 823690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121151 PEPMASS=344.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H21NO5/c1-10-16(19(23)25-3)17(11-7-8-13(21)15(9-11)24-2)18-12(20-10)5-4-6-14(18)22/h7-9,17,20-21H,4-6H2,1-3H3 INCHIAUX=KCZYRPKBIWYGGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121151 SCANS=18716 51.99226 2448.0 74.338867 2607.0 76.143341 2620.0 84.856743 3176.0 91.054604 3343.0 105.644722 2492.0 117.057388 5987.0 125.568428 3214.0 130.06456 3838.0 132.044296 3356.0 132.080368 4301.0 160.075592 579174.0 188.070435 853529.0 190.086731 5741.0 192.064636 3925.0 219.253098 3533.0 220.09668 2529907.0 255.685394 2687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121152 PEPMASS=366.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H21NO5/c1-10-16(19(23)25-3)17(11-7-8-13(21)15(9-11)24-2)18-12(20-10)5-4-6-14(18)22/h7-9,17,20-21H,4-6H2,1-3H3 INCHIAUX=KCZYRPKBIWYGGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121152 SCANS=18717 52.382309 2860.0 85.32798 2528.0 104.300667 2955.0 107.07267 3112.0 123.303902 2847.0 307.114014 3059.0 351.104889 3677.0 366.130798 3655098.0 384.14035 16042.0 388.598541 2860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121153 PEPMASS=378.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinol ine-3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H21NO5/c1-10-16(19(23)25-3)17(11-7-8-13(21)15(9-11)24-2)18-12(20-10)5-4-6-14(18)22/h7-9,17,20-21H,4-6H2,1-3H3 INCHIAUX=KCZYRPKBIWYGGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121153 SCANS=18718 57.079048 2131.0 58.178459 2829.0 58.82531 2313.0 73.978241 3435.0 78.842651 2332.0 91.018913 5516.0 92.40657 2189.0 113.744904 2424.0 123.045151 9339.0 124.016434 3999.0 136.256638 2795.0 155.93306 2330.0 158.024689 3474.0 158.061325 3416.0 160.077316 3387.0 199.834839 2499.0 201.297424 2230.0 215.435165 2341.0 218.08197 32987.0 268.099121 9919.0 280.060608 3724.0 294.074493 3356.0 342.13443 168788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121154 PEPMASS=421.225 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({[2-(2-furylmethyl)cyclohexyl]amino}methylene)-7-[8-({[2-(2-furylmethyl)cyc lohexyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphth yl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C52H60N2O8/c1-27(2)41-35-21-29(5)43(49(57)45(35)37(47(55)51(41)59)25-53-39-17-9-7-13-31(39)23-33-15-11-19-61-33)44-30(6)22-36-42(28(3)4)52(60)48(56)38(46(36)50(44)58)26-54-40-18-10-8-14-32(40)24-34-16-12-20-62-34/h11-12,15-16,19-22,25-28,31-32,39-40,53-54,57-60H,7-10,13-14,17-18,23-24H2,1-6H3/b37-25-,38-26- INCHIAUX=VNTAPYBNVBWZQH-MEDPLMNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121154 SCANS=18719 60.532639 13401.0 65.038963 75892.0 67.054703 578636.0 69.033783 54004.0 69.070229 160010.0 79.054604 467793.0 80.049721 75291.0 80.844757 22765.0 80.948021 30042.0 81.033821 24282354.0 81.070137 806966.0 81.223518 19701.0 82.029121 16984.0 82.037064 434848.0 82.065514 25447.0 82.0737 16524.0 83.049454 100622.0 84.044533 50907.0 90.976891 24727.0 91.054398 620343.0 93.070038 406173.0 94.041359 59677.0 95.049271 614043.0 95.085678 418232.0 96.044609 24798.0 96.081238 113404.0 96.087517 15440.0 97.064751 26555.0 98.096474 59096.0 104.279648 13348.0 105.070084 147508.0 107.04921 73720.0 107.085579 151664.0 110.095444 12715.0 115.054192 62467.0 117.069977 298462.0 119.085487 216557.0 121.064796 86458.0 121.101242 82760.0 130.077682 30820.0 131.085724 15723.0 133.10202 18657.0 134.096359 29275.0 135.080368 53686.0 135.11734 92081.0 136.112274 13586.0 143.085541 57002.0 145.101288 212770.0 149.095856 15919.0 150.127625 83331.0 157.100891 26167.0 161.059204 18891.0 161.096115 85372.0 162.103363 62505.0 162.12767 78446.0 163.11174 762724.0 176.105896 20057.0 178.122635 260948.0 179.128906 27068.0 180.138199 1098624.0 181.141891 28705.0 185.096375 31230.0 188.070999 17228.0 189.054825 116604.0 190.122696 27714.0 199.075134 67883.0 201.054321 21024.0 201.093445 15679.0 203.069092 29238.0 208.376144 23441.0 208.398407 29906.0 213.091766 126559.0 214.062088 372243.0 216.065399 32194.0 220.094223 16313.0 221.587906 14366.0 224.083511 25232.0 225.576599 19219.0 227.069885 338877.0 228.59407 28175.0 229.083008 26009.0 230.117508 23287.0 231.102142 27296.0 234.582016 33140.0 235.583679 90045.0 238.097366 29584.0 241.085739 55988.0 241.601883 70466.0 242.093735 288825.0 243.098816 398429.0 250.606567 256488.0 251.106827 65865.0 258.112366 119214.0 259.120148 657776.0 259.621857 70174.0 260.128418 55980.0 331.658142 139950.0 332.01181 14191.0 332.160065 25574.0 332.666687 55880.0 333.168121 19345.0 340.172272 799905.0 340.674408 84512.0 351.141602 14620.0 357.145477 18306.0 361.102081 18328.0 379.135315 19149.0 385.140869 50073.0 394.156525 21159.0 397.141602 25947.0 398.110413 18744.0 407.12851 28727.0 411.123322 53939.0 412.165131 80794.0 412.219147 60674.0 413.134888 25859.0 413.712433 125796.0 415.15625 25305.0 418.984406 30315.0 420.71933 112783.0 421.224426 29649662.0 421.725891 6235116.0 422.150482 21525.0 423.477509 22770.0 425.141388 172729.0 426.14682 27947.0 429.156281 19588.0 430.1586 31351.0 431.148041 54981.0 435.118195 32392.0 437.177704 173525.0 440.126068 141449.0 441.130798 180592.0 441.173401 80654.0 442.174103 25424.0 443.148529 63706.0 450.144379 87319.0 453.132111 517099.0 454.13736 88733.0 455.184021 76383.0 456.193665 16351.0 457.20285 96232.0 458.159943 136375.0 465.168518 253974.0 466.168579 30958.0 467.147583 99123.0 468.156281 1381314.0 469.160309 162840.0 470.169464 92663.0 473.197144 342612.0 474.198273 19661.0 482.174377 21060.0 483.179749 5625397.0 484.182953 663342.0 485.195251 263679.0 500.20636 1403443.0 501.204803 128629.0 652.320435 79200.0 662.310425 405728.0 663.313171 82539.0 663.435974 14466.0 664.322876 132966.0 665.866516 14911.0 679.333313 28995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121155 PEPMASS=841.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({[2-(2-furylmethyl)cyclohexyl]amino}methylene)-7-[8-({[2-(2-furylmethyl)cyc lohexyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphth yl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C52H60N2O8/c1-27(2)41-35-21-29(5)43(49(57)45(35)37(47(55)51(41)59)25-53-39-17-9-7-13-31(39)23-33-15-11-19-61-33)44-30(6)22-36-42(28(3)4)52(60)48(56)38(46(36)50(44)58)26-54-40-18-10-8-14-32(40)24-34-16-12-20-62-34/h11-12,15-16,19-22,25-28,31-32,39-40,53-54,57-60H,7-10,13-14,17-18,23-24H2,1-6H3/b37-25-,38-26- INCHIAUX=VNTAPYBNVBWZQH-MEDPLMNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121155 SCANS=18720 65.039093 12642.0 67.054626 208982.0 68.049728 9585.0 69.03389 23359.0 69.070213 37296.0 79.054604 159798.0 80.049782 48993.0 81.033813 5852774.0 81.070213 338094.0 82.03698 11187.0 82.06543 34391.0 83.0495 68587.0 84.044456 36933.0 91.054329 245098.0 93.070091 127539.0 94.041489 31088.0 95.049316 207576.0 95.085701 246128.0 96.044891 7938.0 96.080757 46835.0 97.064331 8643.0 97.088814 31053.0 98.060242 11489.0 98.096397 50248.0 100.07576 7322.0 105.070129 46659.0 107.049141 22877.0 107.085663 59316.0 115.054237 22686.0 117.069923 98402.0 119.085487 94270.0 120.080299 7944.0 121.064697 25742.0 121.10125 33519.0 130.077805 9731.0 133.101547 29816.0 134.09613 12695.0 135.080551 12156.0 135.116943 34783.0 136.112534 6025.0 142.077209 19295.0 143.048492 8728.0 143.085785 25879.0 145.064728 6827.0 145.101074 101268.0 150.127808 36353.0 157.101074 67044.0 160.075989 12248.0 160.113159 6905.0 161.059753 87013.0 161.096252 22108.0 162.127548 40422.0 163.111725 498103.0 167.085556 8438.0 170.072784 7967.0 171.044403 13114.0 171.080933 7706.0 172.112259 5825.0 173.060196 7237.0 175.075562 8462.0 176.106888 6295.0 178.122635 91796.0 180.138275 3293539.0 185.060028 30357.0 185.096451 102105.0 187.097824 11280.0 188.068665 41690.0 189.05452 248771.0 190.123291 21412.0 195.080826 22813.0 197.096542 8286.0 198.06749 9525.0 199.075989 68196.0 201.055786 25046.0 201.091202 12559.0 202.122696 42484.0 203.071106 46614.0 211.502533 7163.0 213.05545 11192.0 213.090866 148126.0 213.112366 8903.0 214.062561 206356.0 215.070618 20395.0 215.107132 19414.0 216.065674 65289.0 225.09082 24939.0 226.062027 5832.0 227.070175 228657.0 228.077362 37024.0 229.084854 22870.0 230.11705 12646.0 231.100891 45246.0 241.085403 65884.0 242.094803 54431.0 243.102356 368568.0 258.112183 257436.0 258.141418 11660.0 260.126984 9120.0 338.166199 6878.0 339.13623 8991.0 341.154083 7757.0 342.125458 33824.0 343.094727 13506.0 346.081177 11657.0 351.137634 23703.0 352.108002 9572.0 356.138824 6800.0 357.148499 28706.0 360.096893 8575.0 361.109406 8430.0 366.16156 26601.0 367.132721 33095.0 369.106018 12715.0 369.149689 26741.0 370.120422 30964.0 371.084961 19497.0 379.132599 38534.0 381.110901 9325.0 382.119934 28532.0 383.084656 12181.0 383.1315 12276.0 384.134521 10547.0 385.142761 70977.0 386.145935 8954.0 387.117065 12621.0 388.095306 9193.0 389.10321 36582.0 394.163605 54071.0 395.128571 35396.0 397.099182 28955.0 397.151306 82802.0 398.110992 42883.0 399.12323 8323.0 400.126648 9797.0 404.138 10278.0 407.130066 94716.0 409.100006 7860.0 410.113251 12592.0 411.123291 69801.0 412.175079 103289.0 413.138641 64821.0 414.133636 35058.0 415.113129 14538.0 416.123108 7708.0 420.0961 7454.0 420.216705 73806.0 421.142853 27337.0 422.158691 60524.0 423.165466 11290.0 425.142395 318819.0 426.106262 34280.0 426.156311 18072.0 427.110077 67974.0 427.195221 9279.0 428.128052 11647.0 429.150574 46666.0 430.160309 48875.0 431.150726 38971.0 435.122253 107415.0 437.176849 135405.0 438.109253 10283.0 439.115173 77315.0 439.161224 60153.0 440.126709 213024.0 441.123047 192265.0 442.172699 69104.0 443.148254 65102.0 449.13855 14123.0 450.143677 64382.0 451.156555 23050.0 453.132446 928784.0 454.13623 43364.0 455.143311 31376.0 455.185699 45903.0 456.185425 20794.0 457.20578 40019.0 458.161163 129823.0 465.170044 206715.0 467.148163 218943.0 468.156464 1354715.0 469.159027 11961.0 470.165558 122636.0 472.203766 13495.0 473.194946 143480.0 481.173065 8984.0 482.172089 43115.0 483.17984 3313770.0 484.17804 39110.0 485.188934 113925.0 498.185364 9636.0 499.193909 9831.0 500.206268 1383848.0 644.293823 21329.0 647.281799 20761.0 661.299133 25822.0 662.310974 7711691.0 841.437988 395543.0 841.715393 8439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121156 PEPMASS=839.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-({[2-(2-furylmethyl)cyclohexyl]amino}methylene)-7-[8-({[2-(2-furylmethyl)cyc lohexyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphth yl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNC1CCCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C52H60N2O8/c1-27(2)41-35-21-29(5)43(49(57)45(35)37(47(55)51(41)59)25-53-39-17-9-7-13-31(39)23-33-15-11-19-61-33)44-30(6)22-36-42(28(3)4)52(60)48(56)38(46(36)50(44)58)26-54-40-18-10-8-14-32(40)24-34-16-12-20-62-34/h11-12,15-16,19-22,25-28,31-32,39-40,53-54,57-60H,7-10,13-14,17-18,23-24H2,1-6H3/b37-25-,38-26- INCHIAUX=VNTAPYBNVBWZQH-MEDPLMNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121156 SCANS=18721 73.957176 3233.0 79.422249 3441.0 82.406326 4444.0 186.068222 5996.0 201.093124 20428.0 212.072754 3649.0 215.071533 11831.0 215.107712 4017.0 217.800323 3400.0 224.967422 3242.0 228.080704 5502.0 229.087219 8538.0 230.094589 24540.0 231.102386 32992.0 243.102859 67311.0 250.286331 3474.0 255.090515 20978.0 256.098358 87073.0 373.925476 3575.0 385.104919 4475.0 400.132019 5945.0 412.169525 4531.0 413.141357 4225.0 425.138733 22801.0 427.145325 3925.0 440.161102 6043.0 443.18924 7696.0 454.168793 7426.0 455.183197 23131.0 456.149872 4770.0 470.182281 4109.0 471.181946 35207.0 483.182159 31296.0 595.536865 3398.0 660.29718 187581.0 839.42981 290365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121157 PEPMASS=1053.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-2-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl oxy]-6-[(3,4,5-triacetyloxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy))methy l]-2H-3,4,5,6-tetrahydropyran-3-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3 INCHIAUX=SYDKOLLYPJCLPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121157 SCANS=18722 73.029083 10267.0 79.054497 108909.0 81.033783 1795461.0 81.070053 14797.0 82.393494 11186.0 83.010811 47986.0 83.049423 13713201.0 85.02861 707723.0 85.034492 22495.0 87.044403 49139.0 91.054176 107619.0 93.033669 72905.0 93.069923 70259.0 95.012878 13917.0 95.04921 957187.0 97.028481 880725.0 97.065308 17556.0 99.044037 473720.0 101.059807 168455.0 103.038689 33954.0 103.053757 99797.0 105.033287 11543.0 105.069572 46160.0 107.048843 181101.0 107.085571 15214.0 109.028473 2962579.0 109.064819 44773.0 110.03627 48595.0 111.044037 21020652.0 112.046989 13213.0 115.054466 19799.0 117.069801 65741.0 119.049347 43658.0 119.086639 10918.0 121.026917 24008.0 121.065002 154337.0 123.043922 371474.0 125.007767 12316.0 125.023247 1020191.0 125.059143 116435.0 127.038918 1376081.0 129.05452 549610.0 129.065536 17732.0 131.01001 80090.0 131.049011 101176.0 133.02684 79134.0 133.064987 24667.0 135.043915 162630.0 135.080597 24068.0 137.023544 74294.0 137.059952 73420.0 139.038712 117882.0 141.054657 64731.0 145.051575 14143.0 145.064697 88985.0 147.044815 70734.0 147.080505 42588.0 149.020966 110106.0 149.059448 239543.0 151.038727 203488.0 151.0755 19424.0 153.018005 50279.0 153.054535 2063510.0 155.033325 91915.0 157.966461 13663.0 159.044373 11637.0 161.05986 25695.0 163.040375 12640.0 163.075623 69013.0 165.054672 124149.0 167.033051 49003.0 167.069946 24701.0 169.049728 200473.0 171.065094 187174.0 173.044922 11612.0 173.060211 98631.0 175.036102 75235.0 177.052963 357995.0 179.033173 18655.0 181.048843 11647.0 187.060135 15403.0 191.031723 107150.0 191.070114 94094.0 193.047226 647004.0 195.065155 203935.0 197.045639 10556.0 201.054825 44179.0 207.064468 73741.0 209.041687 559659.0 211.059708 16191.0 213.075897 50772.0 219.064713 214256.0 235.05719 175694.0 237.035904 10009.0 237.046799 12246.0 237.074905 149226.0 245.044098 17206.0 251.052856 42136.0 253.069565 75234.0 256.03775 16445.0 259.058258 20158.0 261.075439 17808.0 273.039154 427841.0 273.093384 83982.0 279.082794 34045.0 285.041962 33756.0 295.021667 117131.0 295.078552 404802.0 295.114655 19483.0 301.032501 18218.0 301.069336 38081.0 302.041718 71484.0 303.04953 375068.0 313.035706 71251.0 313.08963 124715.0 315.049957 53070.0 319.079407 85523.0 321.095581 19590.0 324.023804 335868.0 327.051178 15352.0 337.031769 56951.0 339.107635 14977.0 345.058807 232668.0 355.053864 17398.0 355.099701 123379.0 361.089417 200093.0 365.066193 45089.0 366.033661 910513.0 367.038727 41413.0 369.061279 15809.0 381.063782 21315.0 381.117371 78437.0 387.069305 21949.0 393.057098 12660.0 393.113678 21587.0 399.128693 170258.0 403.102783 130991.0 408.045471 309104.0 409.055084 46331.0 411.068878 15576.0 421.109833 708662.0 435.125519 57401.0 441.13855 316739.0 450.058716 23127.0 451.063904 17875.0 453.081604 16230.0 463.120148 2430143.0 465.136353 24180.0 481.130737 6756047.0 492.061127 15980.0 493.073975 744368.0 495.153717 20078.0 509.133118 12530.0 523.141357 6874960.0 525.153992 23388.0 583.16272 22435248.0 584.167725 61403.0 765.160339 20341.0 891.183533 20868.0 933.202148 51474.0 971.249939 22088.0 993.226013 1051546.0 1010.235413 72972.0 1011.233582 241156.0 1053.247681 23782028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121158 PEPMASS=1053.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-2-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl oxy]-6-[(3,4,5-triacetyloxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy))methy l]-2H-3,4,5,6-tetrahydropyran-3-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3 INCHIAUX=SYDKOLLYPJCLPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121158 SCANS=18723 79.054466 64757.0 81.033783 695871.0 81.070442 8757.0 82.258453 8555.0 83.010742 14971.0 83.049393 5825959.0 85.023102 16017.0 85.02861 295531.0 87.044281 13691.0 91.054413 39107.0 93.033684 11476.0 93.069862 31212.0 95.049187 375922.0 95.056099 13210.0 97.028473 385986.0 97.065231 14295.0 99.044037 183486.0 101.05983 68525.0 103.054222 31598.0 107.049057 78472.0 109.028419 1252723.0 109.065117 10562.0 110.036102 8564.0 111.044037 8730765.0 112.047119 10557.0 113.060158 14142.0 117.069977 34881.0 119.049133 11695.0 119.085587 7600.0 121.027641 14979.0 121.064552 75636.0 123.044029 149191.0 125.023338 384770.0 125.059807 33582.0 127.03891 542381.0 129.05452 212310.0 130.201111 8396.0 131.009781 18001.0 131.049362 17448.0 133.026566 37112.0 133.065094 7787.0 135.044098 52880.0 135.080704 11859.0 137.023804 32741.0 137.059738 15876.0 139.038925 34985.0 145.065018 39995.0 147.044312 9286.0 147.080643 13305.0 149.02095 58337.0 149.059341 92917.0 151.038666 80195.0 153.054565 905968.0 155.033783 42020.0 159.044098 11662.0 159.065643 11099.0 163.075775 18177.0 165.054672 35525.0 169.049164 91007.0 171.06424 87191.0 173.05983 40611.0 175.035172 23365.0 177.053116 136076.0 179.033691 9255.0 189.055038 10154.0 191.031555 42726.0 191.070251 45862.0 193.047104 241003.0 195.065094 78553.0 201.05481 10278.0 203.068649 9407.0 207.06424 16558.0 209.04187 204957.0 209.568924 17499.0 213.077255 13495.0 219.064911 95049.0 235.056274 81954.0 237.074448 52260.0 245.04332 7660.0 251.05304 13921.0 253.068588 31776.0 259.056091 11324.0 261.075684 12346.0 273.039154 217615.0 273.095947 19263.0 295.021027 56065.0 295.079285 187950.0 301.033569 8714.0 302.041931 15264.0 303.049835 153056.0 303.083679 13411.0 313.035614 18092.0 313.089478 62986.0 315.049805 18581.0 319.077789 35864.0 324.024445 171810.0 337.032288 17544.0 345.059662 75891.0 355.101074 39370.0 361.088348 82507.0 365.067902 12763.0 366.034424 411999.0 367.043884 12557.0 379.100281 9783.0 381.062347 13314.0 381.118317 35113.0 387.071381 10458.0 399.132416 60330.0 403.100403 46067.0 408.046753 114527.0 409.054199 11249.0 411.070374 9188.0 421.109436 284545.0 423.070038 10473.0 435.128632 15270.0 441.141449 98729.0 450.056793 12276.0 463.120819 1001842.0 465.137726 13609.0 481.131256 2815920.0 482.136322 11375.0 493.074036 320693.0 495.147583 9760.0 523.141968 2939871.0 524.147705 12521.0 525.159485 15520.0 583.163208 10356760.0 584.16156 70569.0 971.243103 14269.0 993.226074 513811.0 1010.233765 28891.0 1011.236694 133285.0 1053.248047 12914483.0 1054.236572 204921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121159 PEPMASS=1031.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-2-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl oxy]-6-[(3,4,5-triacetyloxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy))methy l]-2H-3,4,5,6-tetrahydropyran-3-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3 INCHIAUX=SYDKOLLYPJCLPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121159 SCANS=18724 81.033752 113164.0 83.049469 22483008.0 84.052917 11565.0 85.028648 320873.0 93.033943 20365.0 97.028687 49128.0 99.043633 11923.0 101.059639 144491.0 109.028503 183413.0 110.036011 15786.0 110.739952 25162.0 111.044128 42427084.0 111.348846 16188.0 112.046959 20998.0 127.038948 296863.0 129.05452 1017202.0 153.054672 22121172.0 154.058716 18809.0 169.048584 18979.0 171.065201 1686289.0 213.075668 1757262.0 229.070938 20463.0 273.096527 2945040.0 303.049469 781569.0 303.089325 20753.0 345.059418 215112.0 387.068634 100201.0 399.936737 10043.0 429.080841 333958.0 866.301453 9582.0 985.192505 12042.0 1067.182129 10853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121160 PEPMASS=1031.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-diacetyloxy-2-[5,7-diacetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-3-yl oxy]-6-[(3,4,5-triacetyloxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yloxy))methy l]-2H-3,4,5,6-tetrahydropyran-3-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC3OC(COC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C47H50O26/c1-18-38(65-23(6)52)42(67-25(8)54)44(69-27(10)56)46(60-18)59-17-35-40(66-24(7)53)43(68-26(9)55)45(70-28(11)57)47(72-35)73-41-37(58)36-33(64-22(5)51)15-30(61-19(2)48)16-34(36)71-39(41)29-12-13-31(62-20(3)49)32(14-29)63-21(4)50/h12-16,18,35,38,40,42-47H,17H2,1-11H3 INCHIAUX=SYDKOLLYPJCLPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121160 SCANS=18725 81.033836 53044.0 83.0494 8260965.0 83.245392 8106.0 85.028618 120453.0 92.355453 8949.0 97.028679 14251.0 101.059486 49188.0 104.262383 8182.0 109.02845 72502.0 110.036179 11126.0 110.741928 14029.0 111.044037 16121952.0 111.347511 11235.0 112.047157 14012.0 127.038933 122539.0 129.046585 8233.0 129.054535 306317.0 153.054626 8468540.0 153.546585 7938.0 171.06514 683604.0 189.530258 6758.0 213.075592 659001.0 220.981094 7310.0 273.096527 1192411.0 303.049347 269565.0 345.059906 72978.0 387.070221 35017.0 429.082092 124205.0 700.835693 7164.0 717.171692 8702.0 761.446411 7603.0 853.063721 9769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121161 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1C INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-11(6-10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DMQJNQLCWDQKSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121161 SCANS=18726 51.948872 3006.0 57.045361 5879.0 58.99548 5676.0 79.054497 4756.0 82.405663 2634.0 84.98584 17711.0 91.054237 19326.0 95.283661 3200.0 100.802742 2690.0 105.070236 26947.0 106.039673 4386.0 107.023972 5728.0 107.085564 63851.0 108.055672 13529.0 110.034737 2900.0 111.042419 7288.0 115.054001 3283.0 117.069763 28567.0 118.065048 3999.0 119.073082 17232.0 119.085487 24399.0 120.080757 3510.0 121.088547 4367.0 122.096092 4282.0 124.05072 13045.0 125.016289 5581.0 130.064941 16548.0 132.081039 21470.0 133.05162 10939.0 134.096359 207471.0 137.045685 74232.0 139.991348 28814.0 140.027466 4787.0 144.080597 13541.0 145.088593 99201.0 147.067734 54211.0 149.045639 94423.0 150.053558 120913.0 150.996353 36258.0 151.061417 293244.0 152.027863 12692.0 153.023544 10339.0 160.075806 44013.0 161.046021 17839.0 162.053421 72292.0 162.091324 19091.0 163.061203 121917.0 168.007706 4910.0 168.022385 74494.0 170.038269 6801.0 177.023254 11944.0 179.056396 4799.0 181.017731 1019889.0 182.025024 4479.0 183.033249 11821.0 186.032837 6854.0 195.033432 2729575.0 213.04364 25521.0 222.044006 16020.0 223.028244 3271699.0 236.059708 31377.0 287.84906 3535.0 311.084351 4244.0 326.105286 19294.0 344.116852 83972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121162 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1C INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-11(6-10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DMQJNQLCWDQKSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121162 SCANS=18727 51.479038 2335.0 57.975231 22807.0 65.014221 4353.0 65.998398 11221.0 66.764412 2611.0 79.030144 62297.0 83.886581 2277.0 104.31749 4205.0 106.031174 2922.0 106.041183 28172.0 121.251999 2598.0 122.03582 3087.0 125.018623 3125.0 125.279213 2749.0 134.023346 44124.0 135.031143 2437.0 137.005936 3340.0 138.013107 26173.0 138.120087 2480.0 145.076981 3818.0 147.031662 16664.0 149.046997 492630.0 152.029419 19942.0 158.061203 69265.0 165.04155 5824.0 179.003448 152839.0 180.011398 744725.0 181.019211 208298.0 181.037537 4224.0 192.049515 26205.0 193.019135 20822.0 195.034698 61029.0 221.01416 43687.0 253.096832 3253.0 254.551514 2653.0 268.120667 64316.0 299.096008 3931.0 342.103333 300880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121163 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1C INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-11(6-10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DMQJNQLCWDQKSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121163 SCANS=18728 72.729218 2999.0 74.42765 3287.0 124.04982 3275.0 137.045792 15934.0 139.991196 4664.0 147.067566 14684.0 149.045761 22155.0 150.053314 24812.0 150.995728 4169.0 151.061111 64867.0 152.02652 2883.0 156.038651 17492.0 162.053543 18517.0 163.060913 22685.0 166.023376 3565.0 168.022781 7386.0 170.019257 4158.0 173.04332 19057.0 176.843445 2845.0 181.01767 164711.0 182.020538 3591.0 183.013626 20064.0 183.031006 2918.0 184.073837 6146.0 195.033356 427099.0 196.034851 7319.0 197.028549 58117.0 197.04393 2928.0 201.845505 3313.0 202.998505 4426.0 204.007355 158696.0 204.029144 5316.0 213.038818 18611.0 217.014709 7426.0 223.028152 499303.0 224.030212 7649.0 225.023712 69175.0 245.009903 69599.0 245.502579 3522.0 252.517303 3727.0 364.284088 3341.0 366.098907 6086661.0 367.924896 3683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121164 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1C INCHI=InChI=1S/C16H17N5O2S/c1-9-4-5-11(6-10(9)2)19-12(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DMQJNQLCWDQKSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121164 SCANS=18729 57.975479 3955.0 79.02977 6623.0 92.399612 3646.0 97.270508 3227.0 104.315727 3759.0 127.504898 3117.0 134.023926 3667.0 134.084763 3403.0 149.047195 73668.0 158.00563 3599.0 158.061401 6553.0 179.003662 21963.0 180.011505 108183.0 181.019501 32845.0 193.018051 3512.0 195.035614 5093.0 207.939041 2951.0 209.549103 8622.0 268.120758 11348.0 342.103516 141319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121165 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(C)cc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)7-11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=LQADXQYMUZVVPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121165 SCANS=18730 58.99543 24407.0 64.980263 3192.0 72.695129 3425.0 73.944382 2935.0 79.099037 3350.0 91.053932 10439.0 104.26944 3901.0 105.070396 3679.0 107.085403 48607.0 110.034698 4122.0 115.054077 3253.0 117.057663 2959.0 117.069656 15100.0 119.073013 12302.0 119.085472 20757.0 120.080383 6922.0 124.050003 6271.0 126.012497 4018.0 130.064835 26139.0 132.080795 35506.0 134.084747 5164.0 134.096252 124523.0 136.189911 3227.0 137.045715 291662.0 140.027725 3839.0 144.080658 65611.0 145.088562 67591.0 147.067795 34482.0 148.0504 6178.0 149.045792 43296.0 150.053482 13841.0 150.066376 4465.0 151.06134 48934.0 152.027512 25528.0 153.023819 11210.0 154.006836 52183.0 160.075623 36917.0 161.045609 19185.0 162.090744 7363.0 163.061859 6142.0 164.069443 6592.0 165.010345 3975.0 165.07756 11643.0 167.002151 13197.0 168.022644 75188.0 169.01828 12367.0 172.016815 4379.0 174.10817 3062.0 175.061127 148685.0 176.069153 35805.0 177.077744 7488.0 181.0177 1435770.0 194.026154 4752.0 195.03334 622510.0 209.012482 83758.0 209.048904 1424389.0 227.059143 7102.0 236.058853 4155.0 237.043686 2862378.0 250.07489 27259.0 260.602051 3558.0 325.232727 3591.0 340.12439 24600.0 358.132477 94005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121166 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(C)cc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)7-11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=LQADXQYMUZVVPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121166 SCANS=18731 57.975109 11585.0 61.136761 2762.0 65.014038 11405.0 65.997963 2697.0 69.779297 2318.0 87.763649 2505.0 92.025146 13369.0 92.376953 2897.0 93.045792 51428.0 104.287086 3603.0 112.649879 2565.0 114.478554 2802.0 134.023178 3770.0 135.031235 268035.0 136.208633 3343.0 137.005081 2867.0 145.077011 4485.0 152.02916 10741.0 158.060883 30588.0 161.04657 6126.0 163.062546 323825.0 165.995514 10658.0 167.003021 35246.0 179.003311 276745.0 179.056519 17997.0 192.048996 56260.0 193.018616 10382.0 194.026733 469108.0 195.034485 242853.0 207.034454 12847.0 209.050217 42969.0 209.300125 4908.0 235.029358 43888.0 254.10437 12761.0 258.648621 2708.0 282.135529 31507.0 297.481445 2613.0 332.912201 2996.0 356.118469 226602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121167 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(C)cc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)7-11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=LQADXQYMUZVVPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121167 SCANS=18732 50.163731 2365.0 67.385033 2180.0 95.637787 2795.0 122.998802 2614.0 174.184296 2548.0 187.058716 4324.0 217.015442 3543.0 218.022888 79829.0 227.054214 2764.0 231.030579 3746.0 241.269928 2471.0 259.025391 18626.0 319.105042 3324.0 380.114563 2357601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121168 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2ccc(C)cc2C)nc2c(O)ncnc21 INCHI=InChI=1S/C17H19N5O2S/c1-4-22-15-14(16(24)19-9-18-15)21-17(22)25-8-13(23)20-12-6-5-10(2)7-11(12)3/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=LQADXQYMUZVVPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121168 SCANS=18733 52.067108 2734.0 54.802799 3187.0 59.678398 3288.0 61.55608 3137.0 69.198303 3014.0 82.400261 4021.0 97.808022 2850.0 109.816849 2928.0 121.163597 2828.0 135.03125 10464.0 135.790619 3085.0 141.72963 3071.0 146.962036 4198.0 163.062439 21990.0 174.956146 13022.0 179.003143 16062.0 182.731812 3345.0 192.37471 2999.0 194.026917 36651.0 195.034592 18047.0 209.275879 6992.0 229.258774 3248.0 356.119019 52231.0 478.967224 3337.0 627.892517 4034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121169 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoscopoletin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)ccc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121169 SCANS=18734 66.739983 3552.0 77.038834 33364.0 81.03363 4070.0 81.070107 5475.0 89.038681 30665.0 91.054367 15545.0 92.056969 2675.0 92.371162 3901.0 94.041344 34318.0 95.049118 3130.0 105.033493 260690.0 106.04142 3672.0 107.049217 3597.0 109.064796 11672.0 117.033302 22413.0 118.56974 3157.0 121.028458 6624.0 122.036186 281097.0 133.028427 2282011.0 134.035934 19908.0 135.043793 4572.0 137.059677 772775.0 149.059479 76536.0 150.031097 221328.0 161.023773 22025.0 165.054642 189567.0 166.726456 3734.0 178.026001 1770677.0 193.049438 4674473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121170 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoscopoletin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)ccc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121170 SCANS=18735 50.015709 3623.0 51.021141 3463.0 51.02359 5409.0 52.785049 2765.0 61.01123 5076.0 63.759319 3695.0 66.046951 13993.0 73.938507 3827.0 77.038757 65096.0 79.020912 3544.0 79.054527 19938.0 81.033867 7830.0 81.070122 8334.0 84.960121 7026.0 86.947617 3336.0 89.038773 66830.0 91.054192 34117.0 92.361771 4513.0 94.041367 47427.0 95.048973 4416.0 97.007721 16167.0 105.033493 476164.0 106.041313 14323.0 107.013046 3768.0 109.064842 16379.0 113.198639 3488.0 117.033073 33616.0 119.049042 4750.0 121.02816 7360.0 122.036217 523053.0 125.001968 3326.0 133.028442 4114270.0 134.035858 31973.0 135.043335 4814.0 137.059753 1298896.0 146.975525 6920.0 147.044617 5340.0 149.02478 3551.0 149.059586 152423.0 150.031189 389353.0 150.951111 4760.0 151.039032 4921.0 151.952591 5460.0 161.022995 26231.0 165.054657 348803.0 174.054535 19686.0 178.026047 3258052.0 193.04953 8575138.0 193.751572 4389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121171 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoscopoletin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)ccc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121171 SCANS=18736 58.3228 2216.0 61.433571 2482.0 75.790863 2134.0 85.436684 2237.0 87.925056 9724.0 90.794067 2108.0 91.019089 2477.0 102.948853 17162.0 103.920631 2474.0 104.026741 224910.0 104.296883 2932.0 120.02169 14410.0 123.008621 11031.0 146.938629 12594.0 148.016647 229110.0 154.406342 2079.0 172.610886 2150.0 176.011551 773639.0 180.006973 18146.0 191.034973 89104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121172 PEPMASS=191.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoscopoletin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)ccc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121172 SCANS=18737 61.914478 1752.0 61.987801 2958.0 66.73761 2473.0 73.946877 2537.0 84.265533 2347.0 86.712517 2669.0 87.925133 30737.0 95.013718 3278.0 102.948853 75745.0 103.920143 18955.0 104.026787 136714.0 104.928017 2527.0 120.021881 9081.0 123.008728 9247.0 123.946114 5056.0 136.200272 2125.0 142.128189 2322.0 144.430176 1993.0 145.821655 2237.0 146.898941 3008.0 146.938583 29802.0 148.016663 180164.0 157.95636 2709.0 163.003876 8226.0 164.640549 2510.0 176.011673 856359.0 180.006973 17243.0 188.503723 2394.0 190.999191 3768.0 191.03511 96237.0 200.680725 2131.0 272.788147 2200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121173 PEPMASS=215.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoscopoletin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)ccc2cc1O INCHI=InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3 INCHIAUX=SYTYLPHCLSSCOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121173 SCANS=18738 63.765888 1882.0 68.049759 4673.0 74.096573 11530.0 77.8993 2060.0 83.085823 2280.0 84.959663 10876.0 149.945435 2417.0 157.982361 1886.0 158.927521 2794.0 172.100464 3344.0 174.091217 37767.0 176.936859 7733.0 198.091171 3975.0 199.081009 2247.0 200.09552 39208.0 215.031464 4757.0 215.118484 210817.0 379.91568 2650.0 423.99472 2208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121174 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121174 SCANS=18739 55.054298 519124.0 56.04985 139998.0 58.99509 161696.0 60.542561 127056.0 61.011021 153931.0 61.0396 661365.0 66.749443 150104.0 67.054169 715904.0 71.049141 127830.0 74.005814 152451.0 76.021973 861668.0 79.054657 909060.0 80.049049 112875.0 81.07029 780315.0 82.028481 513636.0 82.064941 148231.0 83.049057 235107.0 85.010353 760835.0 87.026314 213199.0 91.053741 175486.0 92.385033 107947.0 94.064987 109086.0 95.085297 272614.0 97.010674 2070395.0 97.039711 5785395.0 98.095909 144959.0 99.0261 255738.0 100.021057 590112.0 101.041702 219977.0 102.000809 117860.0 104.295448 173034.0 105.070038 2223888.0 107.085274 226543.0 108.080231 487439.0 109.06411 128477.0 111.025848 441037.0 112.021011 209111.0 113.041611 543564.0 115.056122 560860.0 118.732567 107935.0 120.08017 256229.0 121.064537 274198.0 122.09594 437240.0 123.026283 4143726.0 125.041641 748092.0 132.080414 200943.0 133.064453 260746.0 133.08844 537916.0 138.000275 206615.0 138.02478 100160.0 138.037003 487956.0 139.057556 2067916.0 143.027267 429286.0 148.075546 164794.0 149.042465 858472.0 149.474686 114352.0 150.091019 188753.0 151.087021 777398.0 153.102112 256693.0 155.027206 174377.0 155.219818 111411.0 156.083679 256237.0 163.085068 124434.0 164.052582 176062.0 165.102051 232326.0 166.06839 3147059.0 167.052536 2198850.0 182.06279 160862.0 184.079163 2389095.0 185.074509 445437.0 192.047546 884020.0 199.089798 2223644.0 209.074326 1537290.0 227.084747 32076306.0 245.095383 9222802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121175 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121175 SCANS=18740 54.382992 16219.0 55.05505 113693.0 56.05014 24331.0 57.070831 20503.0 58.995731 90737.0 59.68285 16471.0 61.01136 96523.0 61.040428 222075.0 61.5168 18082.0 67.05497 332084.0 68.050217 19045.0 69.070709 67591.0 69.557312 15263.0 71.049896 73482.0 73.011421 35722.0 74.006569 29169.0 76.022247 262843.0 79.050003 26882.0 79.054802 294128.0 80.05011 22886.0 81.070557 281705.0 82.029503 187548.0 82.065697 40846.0 82.386818 30953.0 83.049637 124951.0 85.011307 219453.0 86.006622 18248.0 87.026939 36417.0 90.952362 17847.0 91.055054 129556.0 93.070633 44482.0 95.086037 102562.0 96.081207 26053.0 97.011223 641108.0 97.040199 2022400.0 98.096817 118900.0 99.026894 95848.0 99.056023 25842.0 100.022018 167755.0 101.042381 95600.0 102.001373 84533.0 102.68856 16716.0 104.269379 21670.0 105.032951 15529.0 105.070297 696310.0 106.065536 23702.0 107.086037 145546.0 108.080994 206662.0 109.065521 34058.0 111.026733 245533.0 112.021698 125333.0 113.042427 178892.0 114.037468 26705.0 115.058167 179576.0 120.0811 89405.0 121.065079 140701.0 122.09684 166458.0 123.026573 1500078.0 124.075699 35814.0 125.030708 33324.0 125.04213 275759.0 126.001213 28950.0 128.016541 21082.0 131.027618 73003.0 132.081131 150093.0 133.064911 93615.0 133.088837 178164.0 137.041824 30713.0 138.000885 88723.0 138.037338 120977.0 139.057739 829570.0 140.053574 19813.0 141.011368 21110.0 143.027802 195740.0 148.075317 24171.0 149.042053 333003.0 150.091202 129797.0 151.074753 34407.0 151.086792 277035.0 153.102188 93030.0 154.068359 71361.0 155.027649 73118.0 156.048035 38202.0 156.083954 93401.0 163.086578 42700.0 164.052963 90930.0 165.102646 85369.0 166.033066 22976.0 166.068695 1169616.0 167.052673 890583.0 175.086105 37201.0 181.097015 31124.0 182.063065 151583.0 184.079254 802412.0 185.074966 136937.0 192.047775 373485.0 193.097443 33936.0 196.382034 18142.0 199.090073 793454.0 199.835846 18752.0 209.074341 605634.0 210.057632 25215.0 227.08493 12658752.0 234.155945 17846.0 238.667526 17744.0 239.572617 18066.0 245.095413 4109043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121176 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121176 SCANS=18741 65.119293 40953.0 68.050323 530414.0 71.742439 44825.0 71.990837 104383.0 74.006798 597921.0 76.094994 42854.0 95.025032 352308.0 103.058647 307023.0 104.274277 91590.0 111.056396 71005.0 116.395348 42661.0 118.636452 46298.0 120.081863 318302.0 122.097443 666455.0 124.076843 56233.0 130.069687 80283.0 136.196518 62934.0 139.058655 552559.0 146.961441 185176.0 153.103302 103836.0 154.087753 109981.0 156.08551 1068903.0 165.103516 300077.0 166.08754 2093409.0 174.956665 89236.0 197.093887 177951.0 199.091812 649996.0 200.0755 3001335.0 209.093491 338178.0 210.467392 110730.0 243.081177 16991742.0 259.707062 60034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121177 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121177 SCANS=18742 59.013191 138931.0 68.050323 795669.0 68.053833 92336.0 71.991127 126983.0 73.441544 92659.0 74.006973 776735.0 80.244637 83022.0 87.399872 95309.0 92.391563 96973.0 95.024971 582635.0 100.26725 79220.0 103.058662 180449.0 104.302391 87120.0 111.04554 91878.0 111.056107 154883.0 118.675194 111194.0 120.081528 139672.0 122.097633 917871.0 130.069153 141711.0 130.217972 86040.0 139.058731 586356.0 153.103073 167980.0 154.087189 81585.0 156.085388 1237631.0 165.103531 483923.0 166.087448 3358158.0 177.997589 80064.0 197.094025 137950.0 199.091797 1029884.0 200.07515 4962108.0 209.092468 630780.0 213.572968 118578.0 243.080963 27920784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121178 PEPMASS=267.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121178 SCANS=18743 55.88591 28743.0 59.26963 24757.0 66.725983 27441.0 70.608887 29362.0 267.077179 10477417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121179 PEPMASS=227.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121179 SCANS=18744 50.343681 9716.0 53.038841 9715.0 55.054852 74439.0 56.049858 43188.0 57.731998 8361.0 58.995411 55535.0 61.011089 65252.0 61.040138 126258.0 67.054573 257662.0 68.049744 40966.0 69.070297 76692.0 70.028976 13592.0 70.065567 12120.0 71.049217 39032.0 73.01091 55493.0 74.006264 69526.0 76.021873 176371.0 78.117783 11014.0 79.05455 212441.0 80.04953 49712.0 80.237083 10191.0 81.070137 180960.0 82.029022 140052.0 82.065331 19752.0 82.408653 13598.0 83.049156 68990.0 85.010834 134571.0 86.006157 12358.0 87.026459 69936.0 91.054367 50248.0 92.391472 13924.0 93.070023 69803.0 94.065201 35454.0 95.049026 11802.0 95.085587 46079.0 96.044456 11043.0 96.080887 16517.0 97.00341 11820.0 97.010712 490064.0 97.039711 1512456.0 97.088707 39962.0 98.096382 59325.0 99.026268 76250.0 99.055153 30459.0 100.021477 118638.0 101.041817 68843.0 102.000977 68693.0 103.054001 11175.0 105.069893 447803.0 107.08532 77969.0 108.080818 158421.0 108.088676 16141.0 109.065117 10632.0 110.096581 10388.0 111.026237 125599.0 111.054916 15450.0 112.021683 78696.0 113.041977 126288.0 114.037651 22087.0 115.057259 115984.0 120.080566 55594.0 121.06485 63793.0 122.096123 114008.0 123.026283 762507.0 124.075943 17404.0 125.029266 49825.0 125.041893 90819.0 126.000763 12213.0 126.091011 11445.0 131.027542 58393.0 132.081177 64209.0 133.064682 57964.0 133.088455 100848.0 134.060196 20725.0 136.075043 10524.0 137.041687 35001.0 138.0009 88393.0 138.03717 77028.0 139.057663 502250.0 140.015488 11784.0 140.052002 15893.0 141.011581 21698.0 142.068375 13744.0 143.027512 106338.0 148.075287 17491.0 149.041931 171638.0 150.091476 99581.0 151.086548 179131.0 152.094711 10992.0 153.10231 67785.0 154.068573 41420.0 155.027252 49880.0 156.04805 15962.0 156.084106 89682.0 163.086411 38238.0 164.016678 11904.0 164.053329 73366.0 165.10199 57452.0 166.068542 788166.0 167.052582 473981.0 167.065277 11775.0 175.087097 13198.0 181.097107 16667.0 182.063354 79098.0 184.041718 14552.0 184.07901 466549.0 185.074387 109209.0 185.424454 10754.0 192.047501 193127.0 193.038986 9457.0 193.096924 18306.0 199.089996 510949.0 209.074524 430024.0 209.096527 22772.0 210.058151 19905.0 227.084839 11125530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121180 PEPMASS=227.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121180 SCANS=18745 53.03936 13715.0 55.05489 81776.0 56.05022 46028.0 57.0704 10829.0 58.995701 52007.0 61.011379 72658.0 61.040379 154544.0 65.039139 8922.0 66.729797 12201.0 67.05098 12652.0 67.054916 275409.0 68.050133 21466.0 69.045708 8819.0 69.070534 85134.0 70.02961 17690.0 71.049698 22491.0 73.011276 41383.0 74.006737 79217.0 76.022232 194470.0 79.054863 235075.0 80.049973 13158.0 81.07048 211680.0 82.029343 152142.0 82.065933 15492.0 83.04953 58900.0 85.011337 126426.0 85.039902 20371.0 86.00634 38918.0 87.026604 56351.0 90.977081 11245.0 91.054787 70049.0 93.070343 58122.0 94.06572 44389.0 95.049919 9285.0 95.085854 47780.0 96.081093 12084.0 97.011139 541248.0 97.040154 1550731.0 97.089104 36631.0 98.097008 85660.0 99.026787 79699.0 99.055603 41446.0 100.021843 137693.0 101.006042 12766.0 101.042351 76290.0 102.001106 62963.0 104.266121 11307.0 105.07032 503369.0 106.065842 10713.0 107.085587 79511.0 108.081001 173332.0 109.065338 12508.0 110.096939 13567.0 110.990349 11274.0 111.026894 135757.0 112.021744 106519.0 113.042236 128796.0 113.419243 9000.0 115.057762 104044.0 120.080994 62997.0 121.064827 50446.0 122.096382 135614.0 123.026512 848802.0 124.075844 22240.0 125.029694 58828.0 125.041992 129248.0 126.000893 18774.0 126.090729 11962.0 131.027374 57216.0 132.080612 70225.0 133.064651 57793.0 133.088852 123435.0 136.075439 14292.0 137.041901 35138.0 137.071594 14094.0 138.000717 64894.0 138.037201 89145.0 139.057648 577342.0 140.016373 13706.0 140.052689 22381.0 141.01207 42156.0 143.02742 138060.0 148.075897 22113.0 149.042175 209369.0 149.070984 15357.0 150.091797 73815.0 151.086594 186525.0 152.094437 23414.0 153.102097 66191.0 154.067993 39357.0 155.027374 52650.0 156.047958 43190.0 156.084488 95646.0 163.0867 23464.0 164.017487 14853.0 164.052368 57003.0 165.102676 74386.0 166.068573 794292.0 167.05249 524129.0 175.086548 11154.0 182.064011 82946.0 184.041992 15096.0 184.079086 529954.0 185.074097 119041.0 185.928146 11533.0 192.047638 226809.0 193.096954 43407.0 199.069077 20304.0 199.089828 560310.0 203.937805 24406.0 209.074234 462768.0 210.058258 40513.0 227.084839 11223697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121181 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121181 SCANS=18746 68.050148 18670.0 73.948723 3741.0 74.006706 21650.0 81.813721 2944.0 92.370277 4729.0 95.025047 4120.0 97.040489 3553.0 101.476433 3002.0 111.056618 3628.0 120.081757 20298.0 122.097771 32225.0 136.202026 3149.0 139.059006 14144.0 154.087372 5751.0 156.085327 47330.0 157.953857 4032.0 165.103638 17042.0 166.087601 125849.0 191.082458 4019.0 197.094193 4362.0 199.091507 16487.0 200.075424 122186.0 209.092957 7576.0 241.092728 4049.0 243.081161 1126703.0 266.948334 4254.0 323.135345 3374.0 397.947784 3560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121182 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121182 SCANS=18747 61.02356 2740.0 66.753189 3041.0 68.050232 18421.0 74.006683 20109.0 74.33345 2601.0 95.024719 6108.0 104.299477 4168.0 106.7528 3045.0 109.744034 3081.0 111.056221 5131.0 120.081703 13211.0 122.097557 31275.0 129.70726 3109.0 130.070648 3495.0 139.058914 20097.0 153.101913 3354.0 154.08696 3131.0 156.085312 41720.0 165.103516 15403.0 166.087402 122547.0 179.083389 3066.0 197.093903 6574.0 199.091431 12747.0 200.075226 125919.0 209.093048 7242.0 243.081116 1076392.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121183 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salicylate///Bismuth Subsalicylate///Salicylate-sodium///Q4499058///SALICYLATE///Salicylic acid///salicylate///Sodium salicylate///Trolamine salicylate///salicylic acid///Magnesium salicylate///Trisalicylate-choline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121183 SCANS=18748 65.039574 448013.0 66.365601 99845.0 92.378853 100541.0 93.034607 48916344.0 104.288094 111948.0 105.893593 106826.0 113.656998 108698.0 137.024399 6856813.0 137.036331 234002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121184 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salicylate///Bismuth Subsalicylate///Salicylate-sodium///Q4499058///SALICYLATE///Salicylic acid///salicylate///Sodium salicylate///Trolamine salicylate///salicylic acid///Magnesium salicylate///Trisalicylate-choline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121184 SCANS=18749 64.184738 89373.0 65.039421 361464.0 76.275482 87828.0 93.034538 54164956.0 94.037857 97757.0 104.301819 108995.0 137.02449 8312953.0 157.993195 116242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121185 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salicylate///Bismuth Subsalicylate///Salicylate-sodium///Q4499058///SALICYLATE///Salicylic acid///salicylate///Sodium salicylate///Trolamine salicylate///salicylic acid///Magnesium salicylate///Trisalicylate-choline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121185 SCANS=18750 54.724892 9696.0 61.410179 7779.0 65.039413 41551.0 93.034576 4395942.0 120.263519 8666.0 137.024643 581019.0 137.036606 18786.0 157.979889 10870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121186 PEPMASS=354.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-cyclopropyl-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}prop-2-en-1-o ne CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)C2CC2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C20H19NO5/c1-25-20-11-3-14(2-10-19(22)15-4-5-15)12-16(20)13-26-18-8-6-17(7-9-18)21(23)24/h2-3,6-12,15H,4-5,13H2,1H3/b10-2+ INCHIAUX=KFCBLCBBGIDWQJ-WTDSWWLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121186 SCANS=18751 55.01815 15836.0 65.038857 5722.0 67.054581 3319.0 69.033813 310655.0 69.981277 2773.0 72.84684 2637.0 74.591858 2683.0 75.023514 3145.0 77.222397 2541.0 78.046669 6296.0 79.054451 16335.0 91.054237 90459.0 92.025093 2806.0 95.049133 4511.0 99.078903 3251.0 103.053864 11226.0 104.567108 3001.0 105.069893 25277.0 107.049294 6087.0 115.054077 80648.0 116.062027 22124.0 116.069977 3053.0 117.069557 69662.0 119.048927 3325.0 119.086014 5298.0 119.256577 3019.0 128.054245 2701.0 128.061905 100646.0 129.069733 136841.0 130.077194 4481.0 131.048935 15033.0 131.085114 22563.0 136.224014 3383.0 141.069595 95091.0 142.07756 330170.0 143.048218 3923.0 143.085403 16297.0 144.056992 49432.0 144.092743 5193.0 145.064575 118886.0 145.100662 4221.0 146.072098 5935.0 147.080536 13419.0 152.03389 15560.0 152.061844 88655.0 153.069473 22130.0 154.077484 15452.0 155.085068 30118.0 156.092773 5639.0 157.064697 73738.0 157.101059 15933.0 157.989517 3835.0 158.072769 19622.0 159.080338 30557.0 159.11676 9582.0 165.070282 36220.0 166.076874 17195.0 167.085663 12183.0 169.064331 73351.0 170.072464 80250.0 171.080612 6624.0 172.088165 45007.0 173.059433 18549.0 173.095337 5971.0 174.067764 3486.0 183.080032 6672.0 184.088257 4043.0 185.09581 321974.0 187.075195 15899.0 187.111633 19124.0 197.095947 5338.0 200.082886 14945.0 203.106369 15777.0 213.101929 27112.0 215.106369 1439892.0 254.533936 2759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121187 PEPMASS=376.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-cyclopropyl-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}prop-2-en-1-o ne CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)C2CC2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C20H19NO5/c1-25-20-11-3-14(2-10-19(22)15-4-5-15)12-16(20)13-26-18-8-6-17(7-9-18)21(23)24/h2-3,6-12,15H,4-5,13H2,1H3/b10-2+ INCHIAUX=KFCBLCBBGIDWQJ-WTDSWWLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121187 SCANS=18752 53.13937 2187.0 53.873619 2146.0 66.396393 2455.0 82.404861 3324.0 85.042587 2295.0 86.357674 2215.0 104.426514 2351.0 115.768173 2746.0 132.436661 2355.0 135.116684 4628.0 136.401138 3156.0 136.867798 2314.0 141.859253 2139.0 319.631622 2354.0 330.122803 26131.0 358.450867 2360.0 376.114624 562412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121188 PEPMASS=352.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-1-cyclopropyl-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}prop-2-en-1-o ne CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)C2CC2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C20H19NO5/c1-25-20-11-3-14(2-10-19(22)15-4-5-15)12-16(20)13-26-18-8-6-17(7-9-18)21(23)24/h2-3,6-12,15H,4-5,13H2,1H3/b10-2+ INCHIAUX=KFCBLCBBGIDWQJ-WTDSWWLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121188 SCANS=18753 54.372791 2095.0 60.075581 2209.0 60.20591 2602.0 73.975143 2897.0 79.924583 2054.0 82.556549 2327.0 92.404503 2913.0 106.698196 2477.0 196.395294 2314.0 221.061203 4467.0 251.061264 2378.0 257.29126 2145.0 289.086731 5175.0 303.090576 9386.0 307.742981 2402.0 320.092194 40230.0 352.118988 205458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121189 PEPMASS=437.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}methyl)-4-methoxybenzald ehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4cc(C=O)ccc4OC)CC3)c2c1 INCHI=InChI=1S/C25H28N2O5/c1-3-31-21-5-7-24-22(14-21)19(13-25(29)32-24)15-26-8-10-27(11-9-26)16-20-12-18(17-28)4-6-23(20)30-2/h4-7,12-14,17H,3,8-11,15-16H2,1-2H3 INCHIAUX=QKPSZJIIJYKERL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121189 SCANS=18754 51.02343 6125.0 51.50951 3477.0 52.94733 4073.0 53.039051 28400.0 55.018269 5943.0 56.04995 8905.0 63.02346 3655.0 65.038979 273716.0 66.742317 4978.0 67.05468 75232.0 73.950829 4537.0 77.038933 21964.0 78.046707 5524.0 81.033592 8146.0 83.060623 225376.0 84.068413 76496.0 85.076286 17760.0 91.054359 4103472.0 92.374702 4521.0 93.069977 1112253.0 95.049171 50389.0 97.076042 29683.0 103.053879 5508.0 105.044884 6799.0 105.069687 5045.0 106.041313 70725.0 107.04921 4441.0 109.064751 105241.0 109.943459 3513.0 119.049141 1434515.0 121.064713 389679.0 124.051743 63862.0 134.036285 95774.0 135.044357 19232.0 137.059662 334705.0 147.044434 8622.0 147.055176 206857.0 149.059631 3709047.0 152.046722 157686.0 160.074615 5663.0 175.076492 7048.0 189.090332 6080.0 218.117157 5409.0 244.097229 5477.0 246.113052 15434.0 287.138428 156833.0 288.147156 19599.0 437.206512 2996170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121190 PEPMASS=459.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-({4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazinyl}methyl)-4-methoxybenzald ehyde CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(Cc4cc(C=O)ccc4OC)CC3)c2c1 INCHI=InChI=1S/C25H28N2O5/c1-3-31-21-5-7-24-22(14-21)19(13-25(29)32-24)15-26-8-10-27(11-9-26)16-20-12-18(17-28)4-6-23(20)30-2/h4-7,12-14,17H,3,8-11,15-16H2,1-2H3 INCHIAUX=QKPSZJIIJYKERL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121190 SCANS=18755 55.127392 2928.0 55.449059 2815.0 71.737442 2513.0 206.56044 2806.0 255.10994 22987.0 459.188629 2950879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121191 PEPMASS=280.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(pyrrolidinylsulfonyl)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(S(=O)(=O)N2CCCC2)cc1 INCHI=InChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+ INCHIAUX=HEVXYJIQQRXSEG-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121191 SCANS=18756 63.962059 468873.0 64.96991 376119.0 71.652283 2209.0 75.238808 2304.0 79.957298 35998.0 97.169167 2254.0 110.055473 2466.0 117.034683 5222.0 121.030121 8595.0 130.377151 2363.0 133.029434 2567.0 134.028275 1036631.0 147.968445 2617.0 165.001358 2854.0 166.01033 5066.0 167.017654 16599.0 169.011459 2421.0 197.998947 19050.0 208.669769 3093.0 212.813614 2239.0 236.075363 273303.0 240.113907 2382.0 247.119217 2784.0 280.065125 437369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121192 PEPMASS=282.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(pyrrolidinylsulfonyl)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(S(=O)(=O)N2CCCC2)cc1 INCHI=InChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+ INCHIAUX=HEVXYJIQQRXSEG-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121192 SCANS=18757 50.015652 5226.0 51.02338 6093.0 53.03907 7117.0 54.36647 3151.0 55.018341 3647.0 63.10709 3131.0 65.038918 107896.0 67.054558 99135.0 68.049744 34141.0 68.997398 46762.0 69.913689 4159.0 70.065422 5236313.0 71.073227 870989.0 72.080917 16487.0 73.963463 3686.0 77.038818 70624.0 77.589691 3399.0 79.054398 27579.0 81.033836 23477.0 89.038612 4227.0 91.054253 2207124.0 95.049103 57292.0 95.735413 3206.0 95.820084 3081.0 102.04631 64836.0 103.054031 254032.0 104.895943 3388.0 105.033417 94922.0 105.042229 5844.0 105.044594 6469.0 106.041023 45357.0 107.048859 19098.0 109.028374 12821.0 109.064636 40745.0 118.672211 3290.0 119.048981 388507.0 119.059753 19711.0 123.043922 6448.0 124.05172 35114.0 129.022247 6938.0 129.033218 214582.0 131.048599 7588.0 133.028137 6146.0 134.09613 13050.0 147.043747 589828.0 151.039108 4413.0 151.569885 3458.0 157.039398 7622.0 165.054321 174103.0 172.155716 3113.0 175.04985 614160.0 211.005478 505458.0 213.681717 3383.0 229.016541 36711.0 240.032944 25023.0 282.078674 3372075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121193 PEPMASS=561.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(pyrrolidinylsulfonyl)phenyl]prop-2-enoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(S(=O)(=O)N2CCCC2)cc1 INCHI=InChI=1S/C13H15NO4S/c15-13(16)8-5-11-3-6-12(7-4-11)19(17,18)14-9-1-2-10-14/h3-8H,1-2,9-10H2,(H,15,16)/b8-5+ INCHIAUX=HEVXYJIQQRXSEG-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121193 SCANS=18758 53.947609 2590.0 63.962132 97943.0 63.965912 3818.0 64.969994 76302.0 66.752579 3528.0 75.188797 3010.0 75.921181 3002.0 79.957169 4672.0 82.410271 3450.0 92.592682 3363.0 108.645432 2731.0 133.030167 2795.0 134.028152 338574.0 177.405334 2955.0 197.998734 4664.0 200.354675 2822.0 204.009689 3422.0 236.075089 38617.0 250.937469 2708.0 263.302094 3157.0 280.064911 286209.0 303.234314 4186.0 530.532349 2988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121194 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(OC)c1C(=O)O INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121194 SCANS=18759 51.023571 4024.0 53.03912 46412.0 55.018311 2513.0 55.62376 2886.0 55.934921 4583.0 56.965389 5297.0 59.14827 2592.0 61.011101 2371.0 61.225929 2481.0 62.019199 10159.0 65.038971 3034.0 68.025948 3328.0 73.948578 2538.0 75.0233 6140.0 77.038986 18165.0 77.635017 2457.0 79.021584 16529.0 79.054588 114814.0 81.033783 13711.0 81.07019 17308.0 84.959923 147678.0 84.965691 5828.0 86.955803 16019.0 86.96434 5737.0 91.054237 5282.0 92.025978 23021.0 94.04155 14243.0 95.049316 20089.0 100.024017 3437.0 102.970169 21521.0 105.033417 28410.0 105.069977 4758.0 107.012672 154691.0 107.049156 83369.0 109.064842 51774.0 114.488068 4152.0 114.986053 4881.0 115.981209 11597.0 119.085663 10126.0 120.020737 9502.0 120.980217 2988.0 121.028473 4676.0 121.101242 5287.0 122.036247 556647.0 123.044212 4503.0 123.492767 23952.0 123.991577 6013.0 125.059792 21723.0 128.950638 4161.0 133.028625 17696.0 134.919174 4143.0 135.044067 82181.0 135.055054 10807.0 136.199097 2911.0 137.012314 9047.0 137.060059 25288.0 138.049835 2714.0 147.116959 5248.0 150.031219 787544.0 155.022522 3757.0 164.047211 3686.0 164.508438 2693.0 165.054733 3021315.0 165.604187 2429.0 168.041718 678347.0 168.960907 3236.0 180.983841 5422.0 192.041718 6024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121195 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-DIMETHOXYBENZOIC ACID CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(OC)c1C(=O)O INCHI=InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) INCHIAUX=MBIZFBDREVRUHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121195 SCANS=18760 53.039131 16440.0 54.873482 3136.0 55.05479 3134.0 55.934872 5658.0 56.94273 79883.0 56.96524 3858.0 58.700809 2658.0 61.011059 11630.0 62.014481 4750.0 72.937508 198440.0 73.938232 3961.0 75.853523 2860.0 77.038986 5231.0 79.021873 2776.0 79.054573 84357.0 81.033813 6785.0 81.070282 10238.0 82.427208 2628.0 84.960083 48553.0 88.932182 17586.0 89.94001 15166.0 90.947906 105552.0 91.054283 3694.0 92.0261 4731.0 92.358711 3968.0 94.041252 7051.0 95.049057 11326.0 99.947823 12751.0 100.783333 2940.0 102.948341 5340.0 102.970322 12096.0 105.033546 19424.0 106.386909 4363.0 106.942558 16056.0 107.012497 41900.0 107.04908 76296.0 107.9505 5778.0 108.958763 6095.0 109.064659 41703.0 112.955177 3444.0 113.96373 213502.0 117.957817 3812.0 118.942558 5232.0 118.967438 4876.0 121.028023 3158.0 122.036324 190549.0 123.043579 3405.0 123.081032 4249.0 124.953362 3554.0 125.059578 12163.0 125.960907 6471.0 130.966217 18511.0 131.974289 72598.0 135.044052 65195.0 135.054504 6146.0 137.059235 22480.0 141.958725 63549.0 148.976974 38014.0 150.031204 627050.0 154.990234 3906.0 155.022476 3563.0 155.975327 4985.0 157.939774 3285.0 159.006027 26090.0 159.969208 70753.0 160.009247 22049.0 164.507904 14622.0 165.054749 7378633.0 165.605499 12097.0 168.041687 391911.0 177.980576 6339.0 180.983704 4516.0 182.98201 6106.0 183.065063 92209.0 254.287567 3810.0 336.29184 3318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121196 PEPMASS=402.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(phenylcyclopropyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)c1 INCHI=InChI=1S/C25H23NO4/c1-29-21-14-19(15-22(16-21)30-2)23(27)17-8-10-18(11-9-17)24(28)26-25(12-13-25)20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,26,28) INCHIAUX=BWPQJVUSEOIQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121196 SCANS=18761 62.27327 2763.0 62.60162 2685.0 72.811249 3418.0 82.444069 3312.0 91.054199 57964.0 103.017776 4723.0 103.054024 13910.0 105.033234 3670.0 115.054008 6866.0 117.069519 3968.0 121.028488 32457.0 127.0541 5958.0 129.069427 5483.0 136.522888 2678.0 139.05394 4630.0 141.070129 5571.0 142.076935 10304.0 145.06459 3895.0 151.039078 21201.0 152.061859 104200.0 153.069641 185851.0 153.082306 6556.0 154.076843 5189.0 155.04863 37112.0 155.060699 4561.0 155.085175 6315.0 165.05426 45410.0 165.069702 18942.0 168.055984 24052.0 169.064285 41381.0 170.072296 28505.0 171.044312 4048.0 180.057037 12155.0 181.064377 80906.0 182.071991 15884.0 183.043884 183595.0 183.062637 6366.0 183.080811 13516.0 185.059326 3576.0 194.034851 3486.0 195.044174 5447.0 195.079666 7018.0 196.05127 15976.0 197.059372 132518.0 198.067276 149231.0 208.051392 6134.0 209.059006 17717.0 210.066833 6338.0 211.038635 642435.0 213.05426 35643.0 213.090591 11647.0 225.054153 88340.0 226.061996 340292.0 227.070236 23458.0 228.041 15807.0 230.056808 112390.0 237.065491 46832.0 239.032791 15430.0 241.085464 103243.0 242.056808 302918.0 244.418762 3021.0 245.080414 20369.0 253.047318 5419.0 254.055801 19863.0 256.07193 5109.0 258.052399 26490.0 269.080261 1721394.0 273.074463 3650.0 402.045502 4107.0 402.165863 12397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121197 PEPMASS=424.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(phenylcyclopropyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)c1 INCHI=InChI=1S/C25H23NO4/c1-29-21-14-19(15-22(16-21)30-2)23(27)17-8-10-18(11-9-17)24(28)26-25(12-13-25)20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,26,28) INCHIAUX=BWPQJVUSEOIQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121197 SCANS=18762 50.75177 2192.0 56.161209 2165.0 64.972649 2464.0 67.212418 2597.0 107.435562 2174.0 111.211433 2389.0 126.465988 2373.0 211.262329 3772.0 211.281296 3648.0 424.150848 713793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121198 PEPMASS=446.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(phenylcyclopropyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)c1 INCHI=InChI=1S/C25H23NO4/c1-29-21-14-19(15-22(16-21)30-2)23(27)17-8-10-18(11-9-17)24(28)26-25(12-13-25)20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,26,28) INCHIAUX=BWPQJVUSEOIQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121198 SCANS=18763 50.088779 2127.0 56.97377 2176.0 62.327229 2969.0 63.573231 2441.0 66.774193 2270.0 80.075157 2789.0 92.418701 2847.0 104.333313 3436.0 118.709709 3244.0 124.663429 3015.0 138.646255 2333.0 158.060944 3292.0 176.221909 2379.0 210.162506 2644.0 219.523361 2827.0 225.055115 4859.0 241.086426 2738.0 255.101578 3711.0 295.617157 2410.0 313.605072 2323.0 340.671448 2457.0 382.143005 3196.0 385.274902 2991.0 400.155182 40376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121199 PEPMASS=436.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-(phenylcyclopropyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)c1 INCHI=InChI=1S/C25H23NO4/c1-29-21-14-19(15-22(16-21)30-2)23(27)17-8-10-18(11-9-17)24(28)26-25(12-13-25)20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,26,28) INCHIAUX=BWPQJVUSEOIQEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121199 SCANS=18764 51.54034 2276.0 55.890129 2242.0 60.49839 2515.0 66.777061 2612.0 68.444321 2827.0 73.014687 1998.0 136.279404 2493.0 158.050659 2438.0 213.718933 2340.0 237.558533 2372.0 256.318817 2766.0 449.08551 2841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121200 PEPMASS=674.354 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:28051 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)OC2CCC3(C)C4CCC5C6(O)CC(O)C7(O)C(CN8CC(C)CCC8C7(C)O)C6(O)CC53OC24O)cc1OC INCHI=InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1 INCHIAUX=FVECELJHCSPHKY-YFUMOZOISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121200 SCANS=18765 53.03904 12200.0 55.018471 10204.0 55.054821 10771.0 56.049938 24269.0 58.065601 8206.0 65.039177 6502.0 66.046753 8336.0 67.054573 26297.0 68.049721 34835.0 68.99736 6974.0 69.033798 10580.0 69.070183 30007.0 70.065514 44962.0 71.700989 5718.0 72.081131 9207.0 79.017998 4473.0 79.054619 109484.0 80.049713 12293.0 81.033463 9052.0 81.070137 89370.0 82.065407 42946.0 83.049362 24346.0 84.081032 89716.0 91.054367 33038.0 93.070221 39933.0 94.041351 33527.0 94.06517 24171.0 95.04924 21947.0 95.072884 18617.0 95.085579 11225.0 96.080917 101638.0 97.064919 7461.0 98.036301 7066.0 98.096474 435636.0 105.058167 5173.0 105.070053 39861.0 106.065903 6734.0 107.049049 19773.0 107.072823 9107.0 107.085503 32852.0 108.080597 47249.0 109.028297 11452.0 109.064812 141744.0 109.08847 12166.0 109.101387 8233.0 110.096458 253142.0 111.007622 5482.0 111.103882 34796.0 112.111931 81257.0 112.629013 4668.0 117.070084 8667.0 119.085587 19594.0 120.080513 35911.0 121.028717 7283.0 121.06485 44008.0 121.088623 9466.0 122.036324 49351.0 122.059738 8795.0 122.096336 71596.0 124.112091 182104.0 125.119942 64087.0 126.030884 36360.0 126.091309 52160.0 126.127747 262029.0 127.075378 11477.0 128.107025 55826.0 129.070099 9815.0 131.049988 5689.0 131.085495 43412.0 132.08049 67334.0 133.06485 25597.0 133.101074 24193.0 134.095978 35657.0 135.044388 5477.0 135.080765 8586.0 135.104416 11019.0 136.112198 130780.0 137.058914 7470.0 137.11972 43747.0 138.09256 41779.0 138.127731 1012068.0 139.075302 11259.0 139.135727 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68111.0 176.14328 62597.0 177.115082 25319.0 178.122482 170877.0 178.139954 6598.0 179.130234 32844.0 180.138184 120681.0 181.101532 27780.0 182.117554 22795.0 183.081116 8275.0 183.116348 37979.0 185.096344 33606.0 185.13269 25833.0 186.127441 60629.0 187.112457 20663.0 187.13559 30494.0 188.107025 27882.0 188.14325 913175.0 189.115631 30217.0 189.151016 73861.0 190.12262 240020.0 190.158203 65579.0 191.130264 163428.0 192.138062 265773.0 193.101913 23266.0 193.145905 155923.0 195.116653 21638.0 197.09642 10163.0 197.132156 8918.0 198.127762 9167.0 199.112 11832.0 199.135147 6537.0 200.143799 19264.0 201.128311 10187.0 204.138123 140544.0 206.117477 31008.0 206.153656 162815.0 207.12088 9254.0 207.161942 9064.0 208.169495 708106.0 209.09642 22402.0 209.132721 9712.0 211.111618 17900.0 212.143448 20822.0 213.126907 18642.0 214.12175 5662.0 214.158829 10174.0 216.138947 36684.0 217.144745 7326.0 218.152679 8020.0 220.133041 8837.0 221.096191 6818.0 221.132019 6122.0 223.111755 10718.0 225.126953 18512.0 226.12294 5749.0 226.159546 7613.0 227.107941 6478.0 227.131348 27818.0 228.138596 24542.0 229.12207 11752.0 230.154037 9931.0 234.149353 26692.0 235.110489 6673.0 235.153885 9557.0 237.12973 23260.0 238.159195 6615.0 239.143112 10250.0 240.173874 7900.0 242.153778 19856.0 244.133636 23246.0 245.141159 7067.0 247.133438 5864.0 249.127121 7991.0 250.159424 16833.0 251.142059 6573.0 252.176224 7698.0 253.120117 6201.0 255.138168 8749.0 260.163544 26734.0 262.141418 9882.0 263.14801 39465.0 264.174133 7405.0 265.156219 6936.0 266.152557 7875.0 268.170563 9014.0 276.173584 11790.0 280.169312 8335.0 281.160065 46977.0 282.183014 7993.0 284.163727 6053.0 285.150421 6345.0 294.183563 34207.0 299.173706 6242.0 303.200592 5657.0 312.19519 10466.0 313.142242 5310.0 315.197052 6568.0 316.207336 7557.0 332.197388 9025.0 333.208679 19543.0 334.216766 18371.0 342.125153 5579.0 350.213287 7607.0 351.218414 10256.0 352.226685 18977.0 355.977814 5437.0 359.224945 5957.0 362.208374 7185.0 365.195404 7255.0 370.201263 5794.0 374.247192 25979.0 376.228119 21323.0 377.233612 21542.0 378.245361 51726.0 380.218964 11924.0 386.209167 7063.0 387.220306 23287.0 390.205231 33259.0 390.248657 23538.0 392.258148 163906.0 394.238068 30160.0 402.241699 167878.0 402.298279 9333.0 404.223022 29923.0 405.228821 35855.0 408.258453 45075.0 410.26825 81377.0 412.248718 10142.0 418.236267 8155.0 420.252533 603505.0 422.231415 21530.0 423.240356 30773.0 428.281372 30602.0 436.247192 23425.0 438.263275 1351990.0 440.243683 52151.0 441.249756 22705.0 454.257996 121938.0 456.273804 2393881.0 474.284607 646629.0 492.294373 168399.0 523.228943 6789.0 584.299805 24171.0 586.279724 7589.0 602.310669 60077.0 604.289978 7822.0 620.321838 97407.0 622.300598 8995.0 638.331116 150893.0 656.342773 103855.0 659.331482 8650.0 674.352661 7038639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121201 PEPMASS=696.335 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:28051 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)OC2CCC3(C)C4CCC5C6(O)CC(O)C7(O)C(CN8CC(C)CCC8C7(C)O)C6(O)CC53OC24O)cc1OC INCHI=InChI=1S/C36H51NO11/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3/t19-,23-,24-,25-,26-,27-,28-,30-,31+,32+,33+,34+,35-,36-/m0/s1 INCHIAUX=FVECELJHCSPHKY-YFUMOZOISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121201 SCANS=18766 61.00808 3006.0 68.933998 2829.0 82.391243 4270.0 90.048843 2828.0 90.25795 3283.0 91.856888 3075.0 97.860497 2907.0 98.096588 16940.0 128.107025 3266.0 154.122833 11306.0 157.962112 3897.0 166.707687 3243.0 192.523972 2750.0 215.104446 3380.0 438.264313 5884.0 456.279358 4255.0 514.279541 11471.0 696.335144 468411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121202 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',5'-Dihydroxyacetophenone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3 INCHIAUX=WQXWIKCZNIGMAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121202 SCANS=18767 55.018391 24476.0 63.003052 4576.0 65.039337 472325.0 67.018707 10628.0 78.97876 2533.0 81.034393 14192.0 82.403587 3478.0 83.049896 8824.0 92.383713 2539.0 104.293213 2710.0 105.764374 2484.0 106.993393 15899.0 107.050438 285189.0 108.021973 21664.0 109.029671 553467.0 117.230911 2527.0 123.045357 5042.0 126.792213 2483.0 151.040344 1801229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121203 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',5'-Dihydroxyacetophenone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3 INCHIAUX=WQXWIKCZNIGMAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121203 SCANS=18768 50.34433 2074.0 54.337479 2031.0 55.934689 3399.0 56.965179 3992.0 67.760239 1866.0 69.033546 2534.0 70.9422 117611.0 70.958252 37693.0 74.500893 2080.0 78.128952 1940.0 88.952591 45458.0 88.968941 14756.0 88.99015 2352.0 92.371964 2678.0 97.064888 9188.0 103.958023 2018.0 107.000366 4494.0 109.101334 2772.0 111.044144 19770.0 111.968407 102761.0 111.984306 10025.0 118.046501 2566.0 129.979019 46741.0 130.016724 4257.0 135.116684 2554.0 138.026779 4338.0 152.767929 1912.0 152.994247 3443.0 153.040833 2772.0 153.05455 64836.0 153.068298 3237.0 153.127167 2866.0 157.961273 2240.0 188.679398 2026.0 215.899872 2039.0 265.177734 2016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121204 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',5'-Dihydroxyacetophenone CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O3/c1-5(9)6-2-7(10)4-8(11)3-6/h2-4,10-11H,1H3 INCHIAUX=WQXWIKCZNIGMAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121204 SCANS=18769 58.46793 1783.0 89.571007 2082.0 104.296059 2416.0 106.666107 1946.0 107.050667 2798.0 109.029869 6940.0 151.040176 60670.0 196.985611 4420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121205 PEPMASS=1224.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclosporine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-NFOUMSERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121205 SCANS=18770 86.096573 397805.0 95.034157 184338.0 96.080704 146749.0 97.064728 61141.0 97.075844 124036.0 98.096382 326364.0 100.039207 580403.0 100.112007 5676863.0 108.041779 118916.0 109.037071 32720.0 109.049744 147932.0 110.021004 28009.0 110.096413 68083.0 111.052971 30752.0 112.036797 1098562.0 112.11171 68837.0 114.091301 229892.0 114.098923 24545.0 120.041878 234419.0 121.037033 117024.0 121.049873 39379.0 122.020813 365610.0 122.057487 273085.0 122.093803 384886.0 123.052834 341074.0 123.062401 37167.0 123.091476 1105434.0 124.036713 39434.0 124.075127 96167.0 124.111641 42490.0 125.068672 567206.0 125.10717 51296.0 126.054153 278900.0 126.127632 30794.0 127.023354 28278.0 128.106796 1514759.0 133.037109 46279.0 134.045898 25056.0 134.057419 168981.0 135.052673 240080.0 135.063629 49584.0 137.056885 50472.0 137.06839 1087328.0 137.0802 49831.0 137.10788 29184.0 138.054382 61167.0 138.07634 131493.0 138.115616 30258.0 138.127151 107861.0 139.084747 580197.0 139.122742 249874.0 140.06958 691684.0 140.106476 65170.0 141.039185 198094.0 142.085526 114577.0 147.052612 180632.0 148.037064 41916.0 148.06134 31961.0 148.073288 157690.0 149.068344 605898.0 149.080719 55101.0 150.052231 182397.0 150.077133 33187.0 150.088608 280823.0 150.100342 25368.0 151.084106 573328.0 152.055939 62584.0 152.069336 625166.0 153.06337 38149.0 153.100449 64739.0 153.138474 386569.0 154.085403 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125520.0 971.645386 127673.0 982.645508 43351.0 984.625916 57626.0 985.650513 60566.0 995.62854 44555.0 998.620972 255066.0 1011.669373 39746.0 1012.651794 127152.0 1013.699951 219690.0 1026.64917 146512.0 1051.699951 46601.0 1084.743042 567443.0 1108.733276 50649.0 1112.738159 1278588.0 1180.776367 52239.0 1196.801514 72073.0 1206.818848 637383.0 1208.7854 116586.0 1209.814575 139118.0 1213.78833 160838.0 1224.829102 171045504.0 1225.834839 3891214.0 1236.016235 164025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121206 PEPMASS=601.928 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclosporine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-NFOUMSERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121206 SCANS=18771 83.085808 145215.0 84.080994 473554.0 86.060089 151808.0 86.096603 3197324.0 87.099983 69582.0 91.054512 77751.0 94.065353 63029.0 95.085587 85076.0 96.080856 339226.0 97.100937 111951.0 98.060287 22796.0 98.096413 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736.531616 276963.0 737.535034 25949.0 750.546021 114995.0 751.551025 17988.0 764.549377 16321.0 779.537292 144727.0 780.539062 27648.0 788.559937 77713.0 789.565918 15001.0 792.56427 18516.0 802.580994 34723.0 806.576904 90043.0 807.569763 179710.0 808.565735 27485.0 817.551208 66955.0 821.582703 399206.0 822.576416 99564.0 835.564148 274824.0 836.567871 32828.0 845.554077 32712.0 863.628723 124910.0 864.629395 19738.0 866.604187 102569.0 867.61908 48715.0 901.647217 61503.0 906.637634 342412.0 907.641785 124070.0 915.668457 30853.0 919.655823 95558.0 920.65802 24863.0 933.672241 34830.0 934.669617 535909.0 935.672119 166680.0 944.646729 60331.0 948.649475 93325.0 962.662537 17861.0 1019.724243 27554.0 1028.740967 53823.0 1029.730103 18043.0 1046.765747 14943.0 1071.746094 35012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121207 PEPMASS=1200.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cyclosporine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-NFOUMSERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121207 SCANS=18772 84.008949 423041.0 84.045303 166183.0 86.060913 76967.0 87.056236 1038693.0 88.040283 523999.0 95.049896 56233.0 96.032707 56156.0 96.04554 24736.0 96.081787 20007.0 97.040741 1094532.0 97.065651 55475.0 98.024773 318753.0 98.061096 121508.0 98.097267 66705.0 99.056282 200832.0 99.081444 133645.0 100.040413 21032.0 100.076569 92597.0 101.072067 2744911.0 109.040352 24888.0 110.012207 15204.0 110.024628 79165.0 110.048332 29260.0 110.061081 22406.0 110.097618 21128.0 111.019897 150705.0 111.056488 357064.0 112.027779 479505.0 112.040367 242802.0 112.076782 314116.0 112.986061 18204.0 113.035637 401939.0 113.063202 24426.0 113.072067 730134.0 113.097221 24818.0 114.055656 17017.0 114.092392 160370.0 115.0877 2104521.0 116.071503 99627.0 122.024788 26336.0 122.097656 55652.0 123.032478 18242.0 123.056152 25618.0 124.029694 25460.0 124.040398 427586.0 124.076523 23601.0 125.035728 768570.0 125.06237 19234.0 125.071968 292568.0 126.020172 14489.0 126.043457 257968.0 126.055962 117428.0 126.092339 302491.0 127.051331 778866.0 127.087547 406524.0 128.108017 116689.0 129.103394 1096819.0 130.08728 223140.0 135.056305 23300.0 136.203995 11479.0 137.071854 108466.0 138.043427 128775.0 138.056351 71037.0 138.080536 20409.0 138.091904 42214.0 139.051376 515456.0 139.087662 105000.0 140.023392 17037.0 140.035416 21567.0 140.059097 150314.0 140.071854 145218.0 140.108047 168057.0 141.030777 54915.0 141.067032 827861.0 141.102997 96974.0 141.563721 11870.0 143.119034 3021424.0 144.103073 1030891.0 149.07193 12622.0 150.079102 15881.0 151.016846 10815.0 151.05101 17826.0 151.087723 26507.0 152.059021 44446.0 152.071381 212870.0 152.082733 21244.0 152.095627 74188.0 152.108078 13994.0 153.030701 149985.0 153.053818 16455.0 153.066986 468726.0 153.103333 330246.0 154.051468 12285.0 154.074783 309212.0 154.087662 254668.0 154.123611 26267.0 155.082703 2404111.0 155.118698 134243.0 157.134628 1333684.0 157.965836 14118.0 158.034805 12182.0 163.087997 19088.0 165.079681 12342.0 165.102859 147530.0 166.074341 34227.0 166.087234 209382.0 167.04686 23815.0 167.082718 726925.0 167.118927 147783.0 168.090271 103399.0 168.103424 43447.0 168.13945 14392.0 169.062317 29580.0 169.09845 601096.0 169.134598 251506.0 170.092819 20189.0 171.113403 15138.0 171.150558 68653.0 172.109299 1120605.0 177.104004 47805.0 179.119202 111067.0 180.090042 52058.0 180.103363 293255.0 180.127075 21426.0 181.09845 834380.0 182.068771 20541.0 182.104843 641423.0 182.119324 119966.0 182.155197 114324.0 183.077606 103318.0 183.095001 17862.0 183.113937 497829.0 183.151077 18823.0 186.124954 1934827.0 193.135468 29693.0 194.117889 133014.0 195.078384 25786.0 195.113739 166675.0 195.150558 51430.0 196.122711 26623.0 196.145416 22308.0 196.170975 11819.0 197.1297 2909317.0 197.165634 252084.0 198.088913 29806.0 198.125427 21228.0 199.145767 24565.0 199.181824 69688.0 200.080795 27799.0 200.140289 189972.0 207.150299 342807.0 208.109451 152480.0 208.134491 218597.0 209.093399 630462.0 209.127121 91981.0 210.088654 77086.0 210.114059 17244.0 210.15004 356095.0 211.095825 13077.0 211.145615 29093.0 212.139267 20973.0 214.156219 253823.0 215.141144 40444.0 220.109955 13644.0 221.167282 11776.0 222.150406 139090.0 223.145493 74315.0 224.104263 16665.0 224.16449 244743.0 225.160995 399218.0 226.119858 173979.0 227.176727 26303.0 228.171768 379858.0 228.19545 20069.0 234.124817 78508.0 237.160294 16759.0 238.120209 12362.0 239.14093 47302.0 239.177185 114076.0 240.172394 156597.0 242.187546 238783.0 243.170685 88443.0 250.156723 13043.0 250.193497 13627.0 252.13533 95484.0 253.143661 22291.0 253.193237 55706.0 254.151718 71171.0 256.203217 934196.0 257.162445 51331.0 257.188507 17862.0 262.156342 12358.0 266.151642 63646.0 268.167389 168780.0 268.199677 15893.0 270.219666 86137.0 279.175507 16848.0 281.198486 18178.0 282.147217 30282.0 282.182587 898439.0 283.228821 20835.0 284.234375 176017.0 292.203278 23778.0 294.181885 12851.0 299.209015 299332.0 308.224854 15251.0 310.21402 318427.0 313.225922 15188.0 327.241821 19766.0 335.245667 17641.0 337.188751 13601.0 351.272583 15423.0 369.287842 49584.0 395.265656 23298.0 398.280304 10852.0 411.334747 19163.0 426.302124 16569.0 437.313599 58714.0 508.350983 437949.0 565.37854 13703.0 577.415039 16970.0 579.389099 45721.0 635.452454 21970.0 653.458862 47023.0 664.317749 15943.0 664.441772 469490.0 666.491638 105793.0 680.509338 202618.0 706.489014 69722.0 721.467163 13219.0 735.481567 15225.0 737.530762 251860.0 821.62384 14396.0 822.588074 84148.0 862.582153 312436.0 879.622375 52452.0 890.607605 132275.0 893.621033 4876997.0 917.651611 13677.0 932.657471 1492574.0 943.635498 60200.0 954.958374 14598.0 961.64624 54007.0 963.698425 437912.0 1004.723267 14154.0 1059.716553 15107.0 1061.699097 344558.0 1070.747314 107819.0 1073.731689 22969.0 1088.747925 42546212.0 1129.809082 17976.0 1200.836426 1373448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121208 PEPMASS=1246.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cyclosporine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41?,42-,43?,44?,45?,46?,47?,49?,50?,51?,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-NFOUMSERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121208 SCANS=18773 87.05645 179955.0 88.040382 116699.0 97.040787 151158.0 98.024727 52139.0 99.056351 18123.0 99.08168 10234.0 101.072166 503467.0 110.024467 13860.0 111.020187 16961.0 111.056534 50801.0 112.027924 80659.0 112.04052 38845.0 112.076973 72628.0 113.035851 50808.0 113.072197 122702.0 113.492477 8855.0 114.092827 19170.0 115.087723 336903.0 116.072113 10566.0 124.040627 79327.0 125.035782 109445.0 125.072243 49458.0 126.043716 54531.0 126.055794 32638.0 126.092628 45265.0 127.051292 155959.0 127.0877 71290.0 128.108078 15405.0 129.103607 233156.0 130.087753 19651.0 137.072693 14383.0 138.043854 12467.0 139.051636 91910.0 139.087189 17883.0 140.05954 30537.0 140.071838 44658.0 140.107758 32495.0 141.067154 144094.0 141.10405 12811.0 143.119064 610861.0 144.103149 206694.0 152.072159 42823.0 153.03096 16085.0 153.067276 93146.0 153.103821 39830.0 154.074982 58833.0 154.087814 46052.0 155.082779 535840.0 155.119415 35526.0 157.134735 299114.0 165.10376 31161.0 166.087311 38943.0 167.082779 128350.0 167.119308 19634.0 168.089706 15184.0 168.103821 12213.0 169.098831 118045.0 169.13504 48995.0 172.109329 213384.0 178.914413 7751.0 179.120117 19651.0 180.103531 59890.0 181.098572 150890.0 182.104904 120018.0 182.122162 12688.0 182.155319 11784.0 183.077469 18138.0 183.113815 107144.0 186.124969 397357.0 195.1147 36064.0 197.1297 637019.0 197.166183 49353.0 198.088425 9343.0 199.181503 13540.0 200.140549 17886.0 207.150818 66788.0 208.110901 18095.0 208.135101 40115.0 209.093567 89374.0 209.130035 9383.0 209.832458 18876.0 210.088791 11357.0 210.149246 61869.0 214.156784 55072.0 215.14061 9520.0 222.150558 31263.0 223.147171 15525.0 224.167496 46745.0 225.160828 103149.0 226.120255 41853.0 228.171249 79563.0 239.17746 37275.0 240.172897 36046.0 242.188141 49456.0 243.17276 16246.0 252.135269 9434.0 254.151489 9953.0 256.202789 149697.0 268.168823 42283.0 270.21933 12835.0 282.182678 156877.0 284.234802 47000.0 299.208801 59693.0 310.214874 74614.0 508.352509 35247.0 664.444519 38475.0 680.510315 10957.0 737.540405 8971.0 862.585571 32860.0 890.61145 10708.0 893.621094 639172.0 932.657593 171604.0 963.704651 54337.0 1061.702515 39557.0 1079.408447 12348.0 1088.747437 11666209.0 1131.931396 9521.0 1200.833374 341045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121209 PEPMASS=479.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-[N-(1-carboxy-2-phenylethyl)carbamoyl]-2,5-dimethyl(3-furyl)}carbonylami no)-3-phenylpropanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(C)c(C(O)=NC(Cc2ccccc2)C(=O)O)c1C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H26N2O7/c1-15-21(23(29)27-19(25(31)32)13-17-9-5-3-6-10-17)22(16(2)35-15)24(30)28-20(26(33)34)14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=BSFAJVATOJUORE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121209 SCANS=18774 50.015598 29754.0 53.03915 79511.0 63.478069 16903.0 68.856712 17688.0 71.950417 17022.0 73.963173 20019.0 77.03907 76969.0 79.054527 190600.0 81.033752 41950.0 83.113922 19117.0 88.336601 17788.0 89.578842 19037.0 91.05455 102035.0 95.049149 140634.0 102.046539 114385.0 103.054207 16423174.0 105.033333 74823.0 105.045036 42581.0 107.049149 437471.0 120.070557 20037.0 120.080711 627130.0 121.065109 26674.0 123.044067 310986.0 127.539948 17542.0 131.049103 713299.0 140.988312 17182.0 144.08078 109547.0 146.059906 41522.0 147.043045 28065.0 148.039215 6307328.0 149.059891 79313.0 150.054504 21301.0 151.038986 390749.0 155.085114 19667.0 166.050171 131246.0 166.086243 36079.0 167.033829 370828.0 167.071686 27146.0 167.085831 45194.0 169.049072 96559.0 171.080292 30621.0 172.038391 29567.0 178.065201 34608.0 179.072327 474899.0 179.085663 35806.0 180.080536 483993.0 181.064224 122585.0 182.096085 75746.0 183.080933 42962.0 185.04393 128072.0 190.049149 69524.0 191.072998 175692.0 192.079956 21139.0 193.089005 39580.0 194.060303 111666.0 194.096237 877330.0 194.492828 20729.0 195.080322 128129.0 196.058929 46594.0 196.077087 42836.0 198.09108 116511.0 199.075089 33101.0 204.080551 1096648.0 205.06691 36971.0 205.088196 317602.0 206.06015 131748.0 207.067764 15465507.0 208.075516 3267431.0 212.106552 98047.0 213.090683 45338.0 220.075562 38583.0 221.083328 578368.0 222.09108 2618181.0 223.075211 953906.0 224.106415 110252.0 225.09079 81577.0 226.049072 79132.0 226.085754 164555.0 231.066971 85654.0 232.075394 1867760.0 233.082474 159448.0 235.062576 205085.0 236.070953 32426.0 239.069366 138305.0 240.101425 830369.0 241.085678 768782.0 248.069672 111288.0 249.077637 250000.0 250.085922 11968455.0 251.069382 237610.0 268.096466 34596604.0 286.107147 549419.0 296.091003 1344447.0 314.101654 10359080.0 332.111755 161462.0 433.174896 1549681.0 461.169891 383237.0 479.180481 2067045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121210 PEPMASS=477.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({4-[N-(1-carboxy-2-phenylethyl)carbamoyl]-2,5-dimethyl(3-furyl)}carbonylami no)-3-phenylpropanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(C)c(C(O)=NC(Cc2ccccc2)C(=O)O)c1C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H26N2O7/c1-15-21(23(29)27-19(25(31)32)13-17-9-5-3-6-10-17)22(16(2)35-15)24(30)28-20(26(33)34)14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=BSFAJVATOJUORE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121210 SCANS=18775 52.249828 13970.0 57.034119 15602.0 58.029308 24550.0 59.013248 85222.0 66.034439 28699.0 68.013893 13695.0 69.034157 84236.0 70.029572 32318.0 72.008774 494648.0 78.03466 301031.0 79.018646 14025.0 80.026367 68267.0 80.050278 100621.0 81.034248 28836.0 82.029533 31803.0 83.013351 80981.0 91.055 78224.0 92.399162 13785.0 93.034508 345797.0 94.029663 149178.0 95.050179 2626784.0 96.038841 26667.0 96.045418 612304.0 97.029404 13817.0 98.024773 260673.0 103.055473 17943.0 108.045601 236234.0 109.029747 16722.0 109.065422 13952.0 110.024979 109070.0 111.045052 17196.0 116.050583 380944.0 118.066292 845419.0 118.075768 28106.0 119.050468 104020.0 120.045578 1020786.0 122.024811 401558.0 122.061249 292013.0 123.032753 926979.0 123.044518 107130.0 124.040207 119512.0 132.045731 228971.0 134.061111 15339.0 135.0448 20673.0 136.040619 171316.0 137.036819 27015.0 137.047928 156255.0 138.056168 2432384.0 139.040283 29278.0 139.051422 412189.0 139.063339 15074.0 146.06131 146635.0 147.045334 1926663.0 148.040787 60084.0 149.011948 21700.0 149.048355 205587.0 150.019714 64301.0 150.056122 211577.0 151.051468 87294.0 152.035233 16265.0 154.909836 16040.0 155.085999 18676.0 160.077057 14486.0 162.019669 67274.0 162.055878 80789.0 162.092453 24751.0 163.051529 83763.0 164.038239 107284.0 164.07193 2574564.0 165.043335 19411.0 175.051605 60345.0 176.035492 400175.0 177.043289 2640204.0 178.049454 14232.0 180.030533 57621.0 180.054108 69764.0 180.083038 23849.0 181.062119 821877.0 182.046005 289336.0 182.097305 140446.0 183.030243 31033.0 183.081284 25202.0 184.076782 25742.0 190.051147 458589.0 196.113281 32684.0 197.097153 63665.0 198.092316 18893.0 200.107971 57064.0 202.087982 28896.0 214.086044 14226.0 224.10849 392626.0 226.087509 72313.0 227.095398 1727349.0 228.102814 55606.0 239.095047 27173.0 240.101898 31269.0 242.119843 772920.0 243.087219 15622.0 243.114243 348059.0 244.096207 27870.0 250.124878 15358.0 252.092148 18176.0 254.083221 20424.0 254.120071 26454.0 255.077835 269228.0 255.108292 24215.0 267.083679 26066.0 267.114136 208067.0 268.09787 1070475.0 269.098877 29241.0 270.113007 100132.0 279.113464 71875.0 285.124573 1930060.0 286.108337 29254.0 299.115967 62466.0 312.087891 3682169.0 314.10321 60160.0 329.114655 213090.0 330.098877 105751.0 347.177094 20839.0 359.141205 26464.0 371.175354 153876.0 374.163818 71873.0 389.186981 738834.0 415.100281 27524.0 415.166473 2719618.0 433.177002 2598641.0 459.156799 418717.0 477.167053 17865262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121211 PEPMASS=501.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-[N-(1-carboxy-2-phenylethyl)carbamoyl]-2,5-dimethyl(3-furyl)}carbonylami no)-3-phenylpropanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(C)c(C(O)=NC(Cc2ccccc2)C(=O)O)c1C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H26N2O7/c1-15-21(23(29)27-19(25(31)32)13-17-9-5-3-6-10-17)22(16(2)35-15)24(30)28-20(26(33)34)14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=BSFAJVATOJUORE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121211 SCANS=18776 58.415771 3142.0 73.933777 2831.0 73.966293 2829.0 77.928429 3093.0 78.622177 2674.0 82.410637 4071.0 92.393822 3334.0 93.732857 2892.0 95.919121 2504.0 103.053993 14846.0 104.453949 2967.0 115.522118 3589.0 116.988663 2891.0 120.080429 15889.0 142.0625 3989.0 148.039139 6179.0 157.99704 4400.0 188.032867 5336.0 188.067917 32503.0 189.016556 25872.0 202.044876 2937.0 207.026337 70266.0 207.067749 15920.0 210.262863 4634.0 250.085953 15062.0 268.097229 6649.0 288.452789 2939.0 308.087585 5577.0 336.08606 5945.0 354.094604 295972.0 501.163055 1982209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121212 PEPMASS=955.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({4-[N-(1-carboxy-2-phenylethyl)carbamoyl]-2,5-dimethyl(3-furyl)}carbonylami no)-3-phenylpropanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(C)c(C(O)=NC(Cc2ccccc2)C(=O)O)c1C(O)=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H26N2O7/c1-15-21(23(29)27-19(25(31)32)13-17-9-5-3-6-10-17)22(16(2)35-15)24(30)28-20(26(33)34)14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,27,29)(H,28,30)(H,31,32)(H,33,34) INCHIAUX=BSFAJVATOJUORE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121212 SCANS=18777 71.979729 5309.0 72.008614 24489.0 78.034508 19474.0 93.034363 8425.0 95.050133 132036.0 96.045242 27741.0 108.04538 6290.0 116.050293 19109.0 118.066147 41216.0 118.680717 5387.0 119.050392 4646.0 120.045677 58846.0 122.025017 9449.0 122.060951 17018.0 123.032478 48012.0 123.04184 4890.0 132.045334 9173.0 136.243607 4369.0 138.055923 145086.0 139.051193 27405.0 146.060791 7984.0 147.045181 112440.0 149.047958 8769.0 150.056503 5704.0 162.019424 4583.0 163.051926 5398.0 164.037292 4112.0 164.071838 78523.0 176.035477 21303.0 177.042984 134747.0 181.062057 21455.0 190.051544 4814.0 199.846497 5227.0 200.10907 6688.0 207.950592 26960.0 224.10759 15759.0 227.095505 106959.0 242.117645 26725.0 243.114243 29262.0 249.889893 4589.0 255.077942 9545.0 268.097961 9840.0 285.124664 20222.0 312.04834 7092.0 312.087738 92850.0 389.188995 5807.0 415.165802 38829.0 433.176025 37625.0 459.157135 16047.0 477.166901 2100796.0 483.323669 5183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121213 PEPMASS=179.167 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208440 CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C INCHI=InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21?,22?,23-,24-/m0/s1 INCHIAUX=GPLGAQQQNWMVMM-AKTKCBSVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121213 SCANS=18778 50.427589 2760.0 53.002789 2841.0 55.054729 32750.0 56.058048 3307.0 57.07032 4889.0 58.065601 146641.0 65.039223 3029.0 65.111504 3350.0 66.046837 3383.0 67.054642 103303.0 69.07029 190394.0 70.06575 3721.0 70.073517 5217.0 71.073509 6174.0 71.812927 2871.0 72.080971 10736.0 79.04966 4261.0 79.054543 79542.0 80.062309 19750.0 80.067001 2936.0 81.070213 103341.0 81.568001 5307.0 82.073273 3294.0 82.4105 3477.0 83.085876 28893.0 87.567543 4182.0 88.575523 22710.0 91.054321 35342.0 92.390266 3495.0 93.070007 90945.0 93.567734 4528.0 94.07785 12407.0 94.575363 19533.0 95.085648 61125.0 95.583313 48377.0 96.085243 3876.0 96.937477 4186.0 100.575241 6156.0 101.583221 26877.0 102.590759 6124.0 102.948753 3963.0 104.298897 2791.0 105.069862 40449.0 107.085457 176836.0 107.583282 28797.0 108.093643 56222.0 108.591003 43417.0 109.101189 13722.0 109.598534 12955.0 114.591019 180225.0 115.092613 18919.0 115.598824 160295.0 116.100471 18405.0 119.085823 23110.0 119.949799 2575.0 120.591026 11624.0 121.101013 13882.0 121.598808 325285.0 122.100639 37389.0 122.606583 263957.0 123.108307 39645.0 127.598732 59053.0 128.100189 11123.0 128.606613 1087401.0 129.108246 129395.0 129.614532 52482.0 130.116455 5088.0 131.085495 6471.0 132.958557 5163.0 133.101059 16973.0 134.606125 24473.0 135.614517 675979.0 136.116135 102339.0 138.127014 5621.0 140.952011 2846.0 142.622406 46122.0 143.085159 4479.0 143.124405 5624.0 145.101395 6999.0 147.116745 14353.0 152.143478 5422.0 155.630432 10948.0 155.97493 12342.0 156.637955 1481080.0 157.100891 4934.0 157.139511 275470.0 159.116486 19387.0 161.132553 14028.0 163.147873 4657.0 164.142685 5552.0 166.15947 4730.0 174.984589 17685.0 176.143402 17524.0 178.159012 16125.0 179.063919 21704.0 179.166809 1569664.0 179.668381 309049.0 185.132797 6144.0 187.147949 10625.0 190.158844 32884.0 191.16539 6047.0 192.17485 18456.0 199.148209 16021.0 204.174637 24329.0 205.182602 38004.0 206.19014 173293.0 207.193268 12870.0 213.163589 22327.0 216.175003 2928.0 218.190018 36532.0 219.197357 6950.0 220.205826 26627.0 227.178833 6468.0 228.175278 27735.0 230.190048 73221.0 231.19342 6705.0 232.205902 69905.0 242.189941 134158.0 243.192947 20640.0 244.205688 262625.0 245.209427 26183.0 246.22139 61055.0 247.225464 4579.0 256.205139 29341.0 257.2099 3152.0 258.221313 177284.0 259.224915 24666.0 269.225311 21424.0 270.220978 135591.0 271.223877 17155.0 272.236908 2927.0 284.237213 5899.0 300.234528 2923.0 300.269043 45707.0 301.272186 4473.0 312.267944 641113.0 313.271332 118032.0 313.312714 4795.0 314.283783 15637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121214 PEPMASS=357.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208440 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C INCHI=InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21?,22?,23-,24-/m0/s1 INCHIAUX=GPLGAQQQNWMVMM-AKTKCBSVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121214 SCANS=18779 55.054741 5855.0 58.065781 21794.0 61.94257 2566.0 67.054672 37028.0 69.070251 4976.0 72.081139 32804.0 73.96138 3708.0 79.054626 25758.0 81.070183 46717.0 82.407753 3255.0 83.085663 19381.0 83.149879 3071.0 84.081009 155002.0 84.086708 5329.0 85.397789 3157.0 91.054413 17390.0 93.070038 46189.0 95.085602 29725.0 105.069901 46546.0 107.085442 29872.0 109.101173 62707.0 113.685463 2745.0 117.069901 14179.0 119.085693 32922.0 121.101143 28685.0 123.116737 6009.0 131.08522 30765.0 133.101196 37974.0 135.116562 45113.0 143.085602 4199.0 145.101395 45301.0 147.116867 110425.0 149.132004 4752.0 157.101654 11158.0 157.991501 2959.0 159.116867 133781.0 161.132568 94868.0 171.117966 4461.0 173.132278 56200.0 175.147522 5320.0 185.131836 11138.0 187.148407 69827.0 199.148026 13313.0 201.163818 6638.0 213.163116 16368.0 227.179138 6649.0 269.225708 78663.0 312.268066 258118.0 327.280121 3178.0 357.32605 2381866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121215 PEPMASS=331.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-car bonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O4/c17-9-3-1-2-8(4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=IXOMHPDEPRMKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121215 SCANS=18780 51.127159 2653.0 55.01833 86194.0 64.660881 3250.0 67.018311 66066.0 68.996811 19457.0 69.033043 3785.0 71.01252 3842.0 79.017548 4897.0 80.013077 2964.0 80.13105 3193.0 83.013023 40493.0 85.027931 4996.0 90.568443 3483.0 92.374031 3968.0 95.012947 50319.0 96.019821 3322.0 97.027809 6466.0 98.983322 13808.0 100.719177 2608.0 101.023338 26822.0 103.053528 7030.0 104.280197 3531.0 113.608437 2774.0 115.053528 3424.0 117.033127 4470.0 125.015121 32187.0 127.040909 5457.0 128.062195 37129.0 129.069122 16162.0 133.75296 2666.0 137.014481 12911.0 138.994583 71348.0 139.053543 6482.0 140.049866 21953.0 145.064194 4854.0 149.015091 36745.0 152.049896 3605.0 152.062027 49657.0 153.009598 7033.0 153.057251 28265.0 154.063721 3551.0 155.047943 5678.0 155.06015 4355.0 155.072281 4002.0 156.056854 4664.0 157.064636 23133.0 162.010529 50840.0 163.030991 31368.0 164.048889 3873.0 165.010086 70335.0 166.064224 17895.0 167.060806 4209.0 167.072906 56548.0 168.055389 13702.0 168.069366 51411.0 169.063919 17000.0 170.059601 5560.0 173.014618 11893.0 174.01033 283956.0 175.030869 62694.0 176.02536 3985.0 177.009308 4532.0 177.041504 4948.0 177.057297 103360.0 178.065247 24278.0 179.073196 20908.0 180.020355 13527.0 180.042389 3592.0 181.05217 5375.0 183.068436 4325.0 184.051559 49618.0 185.058395 6833.0 186.009293 4888.0 187.015503 8945.0 187.032471 5170.0 188.026199 33989.0 189.008423 13732.0 189.023788 4026.0 190.004837 46744.0 190.041153 13995.0 190.988556 4168.0 191.025894 49423.0 192.067062 5659.0 193.053055 10709.0 194.059738 16915.0 194.082993 14160.0 195.070633 25397.0 200.025482 29168.0 201.008179 5463.0 201.033722 5408.0 202.001907 26463.0 202.039429 18715.0 203.02478 4746.0 204.021042 27752.0 205.052002 4314.0 206.059128 16225.0 207.067123 7156.0 208.061813 3742.0 208.999283 6174.0 209.046982 136239.0 211.062653 3585.0 212.026443 31518.0 213.018585 4892.0 213.054886 42462.0 214.003281 21563.0 214.040771 21336.0 215.036102 4573.0 216.021118 48860.0 218.000671 13664.0 219.019485 22514.0 220.030396 35947.0 221.07077 7219.0 222.055984 28035.0 222.076538 7927.0 223.062836 42980.0 224.024811 6580.0 228.02063 3890.0 229.028412 5727.0 229.05098 12217.0 230.000183 94329.0 230.034103 43731.0 230.057678 32941.0 231.031113 88216.0 231.064468 14966.0 232.016937 11861.0 232.060852 3342.0 233.046112 16971.0 235.061783 12492.0 239.036392 11175.0 240.020828 75826.0 242.036545 78887.0 244.015381 69945.0 247.014435 6661.0 248.023239 30288.0 249.065704 3554.0 251.057465 10781.0 255.031448 44314.0 256.015533 19542.0 257.022827 34034.0 257.049042 3688.0 258.031433 204472.0 259.039581 12386.0 260.049438 5966.0 261.042084 21472.0 262.049438 19950.0 265.025391 18551.0 266.03363 100626.0 267.032867 11626.0 268.01535 11566.0 269.022278 13846.0 270.030426 5838.0 273.043213 7005.0 279.050964 20428.0 284.032715 3701.0 285.012512 4331.0 285.042664 18439.0 286.026123 684577.0 288.042328 6228.0 296.009949 5216.0 313.036652 36307.0 313.983154 5094.0 314.020874 45183.0 331.047699 1779227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121216 PEPMASS=329.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-car bonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O4/c17-9-3-1-2-8(4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=IXOMHPDEPRMKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121216 SCANS=18781 64.977989 3512.0 65.014122 3505916.0 65.998123 3819.0 68.013733 11105.0 69.011887 2540.0 78.581787 2720.0 82.408363 2680.0 90.933517 6071.0 95.013519 11074.0 96.938393 2646.0 103.267349 2351.0 104.300598 2921.0 108.009048 11133.0 118.667152 3243.0 122.024773 6594.0 181.261093 2627.0 201.022583 39320.0 206.00235 4104.0 217.017654 2751.0 220.017517 5392.0 221.001526 18997.0 229.017929 6398.0 231.034622 4005.0 245.997787 13496.0 302.022797 72762.0 329.032043 22738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121217 PEPMASS=659.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-car bonitrile CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1 INCHI=InChI=1S/C16H11ClN2O4/c17-9-3-1-2-8(4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=IXOMHPDEPRMKFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121217 SCANS=18782 54.113899 2966.0 57.12204 2668.0 65.014236 240913.0 81.734573 3537.0 89.870369 2682.0 90.521584 2570.0 159.054581 2904.0 209.430573 6653.0 220.657974 3765.0 302.023682 15343.0 329.032745 3975.0 390.346802 2902.0 531.231995 2885.0 537.790405 3707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121218 PEPMASS=451.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 10-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,10-dihydrobenzo[g]pteridin e-8-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc3c(O)nc(=O)nc-3n(CCc3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C23H22N4O6/c1-4-33-22(29)14-6-7-15-16(12-14)27(20-19(24-15)21(28)26-23(30)25-20)10-9-13-5-8-17(31-2)18(11-13)32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,28,30) INCHIAUX=IWJMNCANMKFONX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121218 SCANS=18783 53.039001 31781.0 55.018452 5694.0 57.03392 7377.0 65.039108 6862.0 66.046883 13547.0 66.753868 3635.0 68.220512 3099.0 68.89888 3355.0 77.039139 6241.0 78.046783 16038.0 79.054489 315166.0 81.033836 5287.0 91.054291 116850.0 92.062073 12913.0 93.069679 24813.0 94.041656 6146.0 95.049248 18457.0 103.054153 264430.0 104.06192 46512.0 105.033386 5810.0 105.069847 630959.0 107.04911 176828.0 107.08535 13511.0 108.056999 6521.0 109.064796 16365.0 115.054031 4890.0 118.041252 142669.0 119.049103 105948.0 120.056923 110267.0 121.064697 198552.0 122.072418 72704.0 123.043961 3746.0 123.080368 14205.0 131.04921 46367.0 132.056915 16390.0 133.064743 418296.0 134.072525 441244.0 135.04393 360680.0 135.080307 173239.0 137.059677 5373.0 137.096237 6115.0 138.067703 4701.0 149.059784 52172.0 150.067474 1725645.0 151.075882 4535.0 165.090927 4176884.0 165.645401 4134.0 174.625061 3475.0 183.694687 3175.0 190.299316 3606.0 266.410461 3565.0 288.616425 3100.0 305.910736 3473.0 451.160278 161131.0 459.268585 3384.0 459.901581 3794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121219 PEPMASS=449.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 10-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,10-dihydrobenzo[g]pteridin e-8-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc3c(O)nc(=O)nc-3n(CCc3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C23H22N4O6/c1-4-33-22(29)14-6-7-15-16(12-14)27(20-19(24-15)21(28)26-23(30)25-20)10-9-13-5-8-17(31-2)18(11-13)32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,28,30) INCHIAUX=IWJMNCANMKFONX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121219 SCANS=18784 83.745049 2538.0 92.398697 3317.0 102.232552 2790.0 136.240387 3210.0 154.973999 4421.0 158.01207 2922.0 208.890472 10824.0 242.05899 10792.0 285.062866 54341.0 303.224884 2987.0 449.146851 92800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121220 PEPMASS=473.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 10-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,10-dihydrobenzo[g]pteridin e-8-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc3c(O)nc(=O)nc-3n(CCc3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C23H22N4O6/c1-4-33-22(29)14-6-7-15-16(12-14)27(20-19(24-15)21(28)26-23(30)25-20)10-9-13-5-8-17(31-2)18(11-13)32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,28,30) INCHIAUX=IWJMNCANMKFONX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121220 SCANS=18785 50.17416 2471.0 68.947548 2494.0 78.883774 2384.0 84.601578 3021.0 84.959503 3729.0 90.396233 2781.0 92.389107 3213.0 104.297859 3112.0 105.069443 5306.0 133.064682 4236.0 135.044235 3153.0 137.082458 2519.0 150.067261 19748.0 165.091156 32555.0 234.296829 2991.0 451.051941 2838.0 458.115784 3715.0 473.142456 1386229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121221 PEPMASS=495.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 10-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxo-3,10-dihydrobenzo[g]pteridin e-8-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc2nc3c(O)nc(=O)nc-3n(CCc3ccc(OC)c(OC)c3)c2c1 INCHI=InChI=1S/C23H22N4O6/c1-4-33-22(29)14-6-7-15-16(12-14)27(20-19(24-15)21(28)26-23(30)25-20)10-9-13-5-8-17(31-2)18(11-13)32-3/h5-8,11-12H,4,9-10H2,1-3H3,(H,26,28,30) INCHIAUX=IWJMNCANMKFONX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121221 SCANS=18786 60.517342 2556.0 68.814072 2274.0 82.414886 2849.0 103.82328 2466.0 118.18235 2275.0 136.233398 2645.0 147.420441 2399.0 173.49614 2223.0 177.810089 2402.0 209.217834 5459.0 209.237595 3459.0 303.23111 5461.0 449.14856 24474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121222 PEPMASS=363.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Monorden CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 INCHIAUX=WYZWZEOGROVVHK-GTMNPGAYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121222 SCANS=18787 57.034069 33965.0 58.478958 3027.0 63.023499 4538.0 65.002823 47567.0 65.039139 3944.0 67.018333 5192.0 68.997833 8523.0 69.034286 7148.0 72.222351 3256.0 72.848686 3048.0 75.023788 12954.0 80.026337 16967.0 81.034416 13412.0 83.049797 7014.0 83.650528 3404.0 89.003143 4089.0 89.039284 7083.0 91.018806 33303.0 93.034523 50435.0 95.013771 18284.0 95.050003 5357.0 99.925667 4958.0 101.040222 4222.0 102.010986 8312.0 104.027023 15025.0 105.034416 20299.0 106.005463 4508.0 107.013634 13742.0 107.050453 16788.0 108.021683 40708.0 109.029411 5851.0 114.995613 213167.0 115.055344 16946.0 117.034554 35280.0 119.013901 240023.0 119.050377 8063.0 121.029037 27910.0 122.258293 3473.0 123.008957 4622.0 123.045036 13313.0 126.995811 32433.0 127.054909 7240.0 128.026794 3858.0 129.011215 27276.0 129.034775 6339.0 129.071075 7444.0 130.042648 15510.0 131.01329 11864.0 131.05011 22463.0 132.021698 58697.0 133.029678 35117.0 133.065628 6711.0 135.008652 5287.0 135.045258 13051.0 137.024063 5700.0 138.99556 92388.0 139.043091 5246.0 139.05545 38701.0 140.974854 15562.0 141.034866 52062.0 141.070892 24438.0 141.982864 4010.0 143.050385 106061.0 144.057938 5758.0 145.02948 61978.0 145.065857 25559.0 146.001251 4701.0 146.036911 6310.0 147.008972 104314.0 147.045151 27445.0 148.016922 4281.0 149.024384 21122.0 153.071442 5490.0 154.04245 19024.0 154.990738 107573.0 155.050461 84270.0 155.0858 4066.0 156.021576 17176.0 156.058655 13531.0 157.007477 27018.0 157.029556 54667.0 157.065948 36586.0 157.978836 4273.0 158.037033 30494.0 159.008743 5531.0 159.044724 43085.0 160.01712 33767.0 161.024536 120658.0 161.060913 13883.0 163.003937 16885.0 163.039444 5712.0 165.019882 5645.0 165.9823 4880.0 166.990448 13759.0 167.050476 194865.0 168.058472 22124.0 169.03006 53719.0 169.06572 69704.0 170.037582 18699.0 171.045395 94614.0 171.081131 25017.0 172.016251 6597.0 172.053131 27751.0 173.024628 17199.0 173.060928 117246.0 174.032608 26578.0 175.00412 4759.0 175.040604 17639.0 177.012222 3913.0 178.990829 14778.0 179.998489 132347.0 180.058655 7800.0 181.008453 7877.0 181.02948 120897.0 181.065979 29267.0 181.977814 232362.0 182.037445 63886.0 182.985596 466009.0 183.045303 237424.0 183.082062 18690.0 184.053238 42504.0 185.024368 57424.0 185.060852 76047.0 187.003845 19155.0 187.040054 21451.0 187.076813 20703.0 188.011459 12576.0 188.047333 5440.0 189.019669 6010.0 190.020844 6510.0 191.027466 7281.0 193.006546 26286.0 193.06543 19341.0 194.074219 3915.0 194.985657 267005.0 195.045349 153758.0 195.079758 13647.0 195.993774 28764.0 196.053131 44432.0 196.965057 17143.0 197.005676 4771.0 197.025558 35977.0 197.060898 73572.0 197.094955 6053.0 198.03183 47823.0 199.040543 62080.0 199.076096 20528.0 199.990112 5208.0 200.011673 136445.0 200.048065 19096.0 200.996063 55370.0 201.018402 13600.0 201.056335 15422.0 204.034439 4103.0 205.00679 6339.0 206.015549 5126.0 207.022552 71990.0 207.044067 6980.0 207.993103 36169.0 208.052826 6151.0 209.003098 28266.0 209.023987 6808.0 209.060669 40734.0 209.12413 14018.0 210.032578 6537.0 210.980377 25582.0 211.040359 321025.0 211.073975 32971.0 212.048172 99698.0 213.019623 7158.0 213.056366 82527.0 213.091553 14289.0 214.027252 6857.0 214.063873 8512.0 215.034576 13640.0 215.071945 34930.0 216.043747 6585.0 217.006821 63929.0 218.985779 8046.0 219.022217 16909.0 220.965134 4049.0 221.001007 18006.0 221.061493 15444.0 221.973724 4974.0 222.009079 12458.0 222.031952 4995.0 222.070023 3993.0 222.982407 13144.0 223.04007 22276.0 223.988327 225599.0 224.048203 15337.0 224.995956 72344.0 225.019714 83967.0 225.055862 18301.0 226.026688 22819.0 227.035233 22475.0 227.072113 21392.0 227.107986 4157.0 227.983536 25256.0 230.013947 7091.0 231.021667 62247.0 231.993225 5974.0 233.001221 116779.0 233.03746 20341.0 234.009338 7867.0 234.980469 6029.0 235.016312 7973.0 236.995911 14523.0 237.055939 37570.0 237.092422 5087.0 238.027679 17049.0 239.035263 135560.0 239.071411 27110.0 240.043137 64431.0 241.050842 29087.0 241.087662 15501.0 243.026794 6408.0 245.001434 14902.0 245.036743 7289.0 246.009506 7974.0 247.016861 198043.0 247.045822 7301.0 247.997696 4553.0 248.024246 36713.0 248.997452 13581.0 249.032059 17700.0 250.004227 20137.0 251.011627 6540.0 251.038422 3959.0 253.051071 19870.0 253.085388 5073.0 255.066391 23204.0 255.102097 8602.0 259.017059 41501.0 260.996765 44158.0 262.00351 5474.0 263.010925 6853.0 265.05069 7423.0 267.029572 13966.0 268.039093 8049.0 271.09729 4637.0 273.032227 34382.0 275.012268 151615.0 275.04361 7247.0 276.019165 35334.0 277.027832 45216.0 283.063019 11014.0 283.098633 47097.0 289.028076 4582.0 299.093262 20394.0 301.026703 8224.0 303.007812 6564.0 304.015137 19891.0 309.076813 7459.0 317.060791 6691.0 319.037628 125070.0 319.075378 22539.0 327.087219 43796.0 335.071533 27411.0 345.00589 5854.0 345.053558 172822.0 363.064667 5923611.0 364.890533 3991.0 385.944489 3795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121223 PEPMASS=365.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monorden CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 INCHIAUX=WYZWZEOGROVVHK-GTMNPGAYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121223 SCANS=18788 53.039108 10529.0 55.018391 13003.0 55.05481 26573.0 63.388229 2339.0 64.819168 2676.0 65.038963 12253.0 67.05468 173053.0 68.997513 3203.0 69.030663 2899.0 69.033943 43734.0 69.474213 2302.0 79.054314 12936.0 81.033829 4458.0 81.070236 2835.0 91.054382 24712.0 92.366158 3386.0 93.070084 42500.0 95.049316 40193.0 95.085693 219267.0 97.064682 11723.0 99.044167 35651.0 100.047432 12905.0 103.053627 4155.0 107.591133 2360.0 107.856651 2581.0 110.416473 3044.0 118.641869 2318.0 118.832092 2744.0 119.085258 5254.0 121.028084 4693.0 121.064873 37689.0 131.049316 6364.0 133.028152 3845.0 135.335022 2456.0 139.053726 2814.0 139.075409 6403.0 145.028336 5599.0 154.98938 85982.0 157.004745 11626.0 157.065369 8796.0 160.051712 4760.0 163.039307 21315.0 163.052414 2506.0 168.058121 7716.0 169.005157 98235.0 169.065033 3410.0 173.059479 2594.0 178.989578 4679.0 181.004898 23963.0 182.984482 10348.0 185.059097 35148.0 186.067764 3528.0 191.033783 3619.0 192.023956 3899.0 192.041855 77761.0 195.020233 5351.0 196.051437 3522.0 197.000092 268593.0 197.057404 9235.0 198.066788 4509.0 198.97905 9924.0 200.995209 58524.0 207.01947 3570.0 209.000107 3854.0 210.979279 73289.0 211.014603 4126.0 211.073288 2777.0 212.994324 2923.0 213.054916 18304.0 214.062836 32659.0 221.035873 3760.0 223.014648 10658.0 224.994934 108111.0 226.062775 5836.0 227.010559 189527.0 228.988663 6367.0 231.021362 21662.0 235.016281 3706.0 237.030258 3084.0 239.010925 5163.0 241.049118 3423.0 242.057358 17033.0 249.031174 9855.0 251.010635 12083.0 251.046722 2483.0 252.9897 153171.0 259.015839 12370.0 261.031433 16286.0 263.009613 24080.0 264.990112 3541.0 275.046173 4217.0 277.026123 77176.0 279.041748 34133.0 287.010284 21538.0 301.058746 3544.0 303.04184 21566.0 305.020782 48977.0 305.055603 4895.0 319.0737 4917.0 321.051941 34572.0 329.057739 11843.0 347.067719 38485.0 365.077942 31386.0 365.191864 10559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121224 PEPMASS=347.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monorden CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 INCHIAUX=WYZWZEOGROVVHK-GTMNPGAYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121224 SCANS=18789 53.002731 4148.0 53.03904 10804.0 55.018379 13374.0 55.054821 2554.0 67.054626 15919.0 68.997528 5838.0 69.033943 438079.0 71.199837 3360.0 77.472343 2676.0 79.054588 39356.0 81.070236 5827.0 82.380661 2960.0 90.116302 2908.0 91.054398 43479.0 93.070061 29553.0 95.04924 11094.0 95.172829 2916.0 97.064873 16978.0 97.726463 3314.0 99.043953 16165.0 103.054314 24272.0 104.272072 3752.0 105.06971 18311.0 107.049011 13888.0 109.064346 4170.0 115.054527 10516.0 117.069603 13295.0 119.048378 3626.0 119.085487 13813.0 121.064888 77504.0 131.049164 77089.0 131.145676 2384.0 145.064896 11386.0 146.072647 6201.0 147.043701 4458.0 148.05217 6074.0 154.989517 64154.0 157.004929 11840.0 159.044067 28809.0 160.051865 51212.0 165.009888 5237.0 165.07019 3752.0 169.005692 23664.0 169.066071 3403.0 171.043381 4451.0 173.571228 2672.0 176.046677 3019.0 177.053955 3173.0 181.004852 56337.0 181.064911 5298.0 182.984299 2707.0 183.021545 5976.0 184.051437 4416.0 184.999069 11392.0 185.058548 5956.0 185.364609 2444.0 187.039154 12427.0 188.0466 10342.0 191.084442 7776.0 192.040894 10332.0 195.020615 59405.0 195.08075 4200.0 196.999954 48733.0 197.059662 11111.0 198.067642 4274.0 198.979324 41669.0 199.038528 3461.0 200.045746 18394.0 200.995071 39399.0 203.085876 2804.0 207.020828 17755.0 209.000931 23978.0 209.096375 10775.0 210.979568 28236.0 211.015503 10870.0 212.994965 4449.0 213.055435 4397.0 214.06218 5843.0 219.079941 14512.0 220.999359 17849.0 223.01532 54296.0 223.073822 5459.0 224.082077 2891.0 224.994217 11063.0 226.001373 3404.0 226.064178 7822.0 227.010468 13546.0 228.040665 19520.0 228.989716 13108.0 231.021164 4186.0 235.015976 14527.0 235.07431 3014.0 237.090607 16177.0 238.097931 5122.0 239.009918 24219.0 247.017654 3511.0 247.074936 9850.0 248.082016 9869.0 248.995087 14305.0 249.028412 2634.0 251.010269 95635.0 251.070419 20411.0 259.0159 6287.0 261.031067 12678.0 263.010162 41515.0 264.989441 27031.0 265.023529 9638.0 265.085388 17691.0 266.09433 17766.0 273.066254 5343.0 276.08139 7426.0 277.025604 29194.0 279.038269 3686.0 283.052826 11751.0 285.067169 3201.0 286.038269 3874.0 287.046661 6260.0 289.025208 4927.0 293.080414 5716.0 294.087646 3979.0 301.062531 41013.0 303.041931 5038.0 305.019653 12016.0 305.059021 10123.0 311.047058 24970.0 319.07309 11688.0 329.057037 135048.0 347.067444 179744.0 347.181061 5352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121225 PEPMASS=399.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Monorden CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 INCHIAUX=WYZWZEOGROVVHK-GTMNPGAYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121225 SCANS=18790 57.419418 2310.0 82.398376 3406.0 104.287498 2625.0 118.653091 2774.0 143.049774 3062.0 143.085709 2578.0 156.113586 2424.0 157.97345 2515.0 161.024597 2686.0 167.049988 9350.0 171.044479 4798.0 182.985031 13161.0 183.045319 9572.0 193.065918 4699.0 194.074783 2656.0 194.985794 10763.0 195.046158 4831.0 197.060822 2812.0 200.011398 3904.0 207.993546 15363.0 208.981155 7305.0 209.001801 5790.0 209.061905 3337.0 211.039932 11810.0 211.076736 2287.0 213.055161 3603.0 217.005844 2778.0 218.87915 2181.0 219.993469 5786.0 223.988785 5732.0 231.021561 5761.0 232.999634 3297.0 237.055176 5746.0 239.071808 3817.0 239.106766 2488.0 249.031494 3173.0 259.016052 3052.0 267.059723 2824.0 275.012909 4688.0 275.048279 3402.0 277.02478 2810.0 283.097473 11733.0 303.451172 2663.0 310.986572 3660.0 319.03653 4059.0 319.074127 52539.0 327.087128 12628.0 335.069031 2920.0 345.053101 9982.0 363.064331 110548.0 399.040924 95079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121226 PEPMASS=443.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121226 SCANS=18791 50.50037 2641.0 54.440929 2739.0 63.49279 2937.0 103.369347 3080.0 152.494263 2896.0 184.747971 3088.0 244.824661 3057.0 440.916412 3554.0 443.312592 4757886.0 445.726624 3764.0 461.323639 115962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121227 PEPMASS=403.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121227 SCANS=18792 53.039009 2413.0 55.054798 23018.0 67.054749 49703.0 69.070259 25821.0 79.05455 35738.0 80.734894 2557.0 81.070213 99434.0 82.375137 2328.0 83.085907 14472.0 85.065079 5614.0 91.048767 3809.0 91.054253 27818.0 93.07 83017.0 95.085716 96727.0 97.064507 2684.0 97.100983 3274.0 101.059761 30494.0 105.069862 68807.0 107.085609 91087.0 109.065063 3736.0 109.101303 56602.0 111.079933 2548.0 111.138992 2825.0 117.069344 3889.0 118.635353 2680.0 119.085503 66237.0 121.101227 68172.0 123.080673 3801.0 123.116722 5223.0 127.823357 2776.0 129.090729 3570.0 131.085526 26678.0 133.101212 67763.0 135.080444 5074.0 135.116989 58778.0 137.096451 5110.0 143.085083 3689.0 145.101044 37872.0 147.116913 56136.0 148.320053 2325.0 149.096481 5900.0 149.132675 32148.0 157.101105 9982.0 159.116852 31901.0 161.132401 41457.0 163.110535 10628.0 163.148193 13117.0 169.101868 3931.0 171.11676 10690.0 173.132675 19670.0 175.112228 3364.0 175.147751 26166.0 177.12706 10378.0 177.163559 3554.0 181.122452 3462.0 183.117401 3449.0 185.132553 11234.0 187.147629 19347.0 189.163803 14876.0 191.142365 4098.0 199.147614 5293.0 201.163803 19956.0 203.143494 3520.0 203.17981 12003.0 209.154327 9895.0 211.147964 6351.0 215.179031 29015.0 223.168976 16434.0 225.163483 3337.0 229.157516 4110.0 229.194855 10998.0 241.197266 3683.0 243.211258 17372.0 249.184891 16699.0 263.2005 2952.0 275.200134 11808.0 289.216064 6132.0 291.231201 5311.0 297.258423 4398.0 321.257172 31828.0 339.267853 55499.0 357.279175 14180.0 385.309692 317491.0 403.316193 4382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121228 PEPMASS=403.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121228 SCANS=18793 53.03915 4416.0 55.054741 32261.0 57.07021 3226.0 59.04958 2887.0 67.054581 90275.0 69.070221 37382.0 77.881897 3083.0 79.054413 59676.0 81.070137 181505.0 83.049461 11667.0 83.085854 27368.0 85.064949 10944.0 91.054321 51034.0 93.069992 138144.0 93.07518 2474.0 95.085617 152347.0 97.06485 10545.0 97.101181 5001.0 101.059563 39813.0 105.069847 103395.0 107.085449 154834.0 109.065048 12157.0 109.101067 92029.0 111.080597 3787.0 117.069809 15319.0 119.085487 106779.0 121.101051 96184.0 121.110298 4657.0 123.080467 12564.0 123.116608 15221.0 129.091064 12983.0 131.08548 36969.0 133.101089 100348.0 135.080551 5637.0 135.116745 97522.0 136.50618 3190.0 137.096146 4801.0 143.085495 14010.0 143.106598 4723.0 145.101166 52762.0 147.116714 87971.0 149.095993 13843.0 149.132263 53862.0 151.111298 5476.0 155.085602 4242.0 157.100983 16922.0 159.11676 56836.0 161.132431 66695.0 163.110764 5276.0 163.147827 16603.0 169.100815 5276.0 169.121872 3169.0 171.116867 5744.0 173.095215 3638.0 173.132217 31986.0 175.111862 3625.0 175.147675 39777.0 177.127457 12816.0 177.163223 10473.0 183.117081 6504.0 183.136429 3160.0 185.132309 15740.0 187.113434 4070.0 187.14798 39049.0 189.163055 22781.0 195.137558 6652.0 197.131943 5373.0 199.147827 6589.0 201.163696 36545.0 203.142822 4573.0 203.178925 21100.0 209.153198 9250.0 211.148193 13139.0 213.163727 5689.0 215.179276 40101.0 217.193985 3940.0 219.173309 4121.0 221.153091 5019.0 223.16861 21090.0 225.163483 5984.0 227.178543 6096.0 229.158386 14291.0 229.194397 31894.0 235.170029 3705.0 239.178238 3262.0 241.19487 4292.0 243.175369 3942.0 243.210556 16549.0 247.166214 3139.0 249.184784 21284.0 263.199768 4611.0 275.199982 17863.0 289.216339 11724.0 297.257568 5581.0 303.232025 12347.0 311.273682 12953.0 311.759033 3395.0 321.256866 45268.0 339.267456 97108.0 357.277863 28260.0 385.309418 444168.0 403.321747 21021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121229 PEPMASS=443.313 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121229 SCANS=18794 52.588879 2462.0 71.240196 2442.0 73.941254 3613.0 74.510727 2370.0 75.690163 2257.0 79.203117 2486.0 90.976883 6279.0 102.997253 2305.0 115.822678 2661.0 122.538857 2522.0 122.973923 2473.0 158.964279 2641.0 210.533401 4208.0 238.904877 2846.0 443.312836 1067492.0 461.321625 22158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121230 PEPMASS=465.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121230 SCANS=18795 75.436974 2362.0 85.903084 2408.0 90.933441 4048.0 104.324707 2918.0 106.300613 2404.0 118.701912 2459.0 145.84761 2717.0 220.896149 2539.0 236.226761 2598.0 240.459274 3249.0 415.367432 2265.0 749.101196 2536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121231 PEPMASS=465.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,11S,16S,5R,7R,10R,14R,15R)-5,16-dihydroxy-2,15-dimethyltetracy clo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-23,27-28H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 INCHIAUX=ZFVNCIMEWULGEX-VAYUFCLWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121231 SCANS=18796 70.437157 2238.0 90.933418 33690.0 104.290123 3031.0 112.98568 4929.0 118.661591 2584.0 163.077408 2664.0 168.989944 2846.0 192.929062 13951.0 251.05809 2516.0 328.904663 4372.0 464.966217 20326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121232 PEPMASS=330.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-bromo-2-[(4-methoxyphenyl)methylene]benzo[b]furan-3-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3ccc(Br)cc3C2=O)cc1 INCHI=InChI=1S/C16H11BrO3/c1-19-12-5-2-10(3-6-12)8-15-16(18)13-9-11(17)4-7-14(13)20-15/h2-9H,1H3/b15-8- INCHIAUX=XKJSSWKYGXXJBE-NVNXTCNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121232 SCANS=18797 52.985828 2753.0 53.03912 15373.0 64.272362 3374.0 66.046822 16183.0 73.655289 2685.0 79.054573 43136.0 82.392387 2957.0 82.398102 4174.0 84.896652 3198.0 84.959793 5641.0 87.060783 2635.0 88.59951 2862.0 89.038597 6853.0 89.906998 2535.0 90.046494 12904.0 91.054382 7125.0 92.025887 4972.0 92.373596 3239.0 98.984283 7136.0 102.046387 5559.0 103.054153 27232.0 105.069847 36185.0 107.049187 80675.0 110.03595 5897.0 110.47258 2594.0 117.033173 4887.0 118.041298 671192.0 121.028847 6435.0 131.048904 14229.0 132.056702 26970.0 133.064713 136740.0 134.035858 4857.0 142.948776 29165.0 146.036316 12609.0 148.05162 5289.0 153.069839 17127.0 157.937531 3961.0 157.961899 2920.0 165.069443 22646.0 166.077469 5434.0 167.085434 17642.0 168.056702 3265.0 168.964767 13495.0 169.936035 45253.0 170.943481 3604.0 175.947235 3943.0 181.064682 130174.0 188.954056 5028.0 190.832855 3021.0 192.056839 32204.0 194.072906 25033.0 195.080551 11720.0 196.050735 3131.0 196.088379 25549.0 197.930161 6372.0 198.938751 359263.0 205.064667 11900.0 207.080475 5496.0 208.959549 33949.0 209.059662 277178.0 210.067978 3451.0 212.409225 3454.0 215.941513 201062.0 220.051254 7057.0 221.059296 24093.0 223.075943 35111.0 224.083054 232939.0 224.954269 147167.0 234.068542 5508.0 236.046387 3335.0 237.054886 55117.0 237.962631 5079.0 242.979431 5867.0 251.069763 82338.0 252.041275 64409.0 252.077972 20819.0 258.975159 74197.0 259.982574 13392.0 261.961945 14019.0 270.975708 3600.0 271.980438 5029.0 275.005737 14025.0 284.067047 5255.0 286.969543 102374.0 287.978149 121325.0 298.969727 248872.0 299.970581 4018.0 303.000946 3705.0 314.9646 154685.0 315.972534 78909.0 330.995972 2077548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121233 PEPMASS=321.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzo[d]azolidine-2,3-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C19H16N2O3/c22-17(20-10-9-13-5-1-2-6-14(13)11-20)12-21-16-8-4-3-7-15(16)18(23)19(21)24/h1-8H,9-12H2 INCHIAUX=DJZOGPBLSUIJPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121233 SCANS=18798 50.015869 7631.0 51.023449 9076.0 65.038979 45133.0 75.748657 5659.0 77.038399 67296.0 78.046677 11980.0 79.054466 258943.0 79.05941 12787.0 81.033913 26081.0 89.03862 15686.0 91.054298 584433.0 92.372643 7840.0 95.04908 51505.0 104.049393 458727.0 105.033417 364114.0 105.044983 15284.0 105.069817 318799.0 106.041611 58255.0 106.065033 1165485.0 107.049347 31480.0 109.064377 51174.0 115.054207 143985.0 116.0494 641887.0 117.05793 43508.0 117.069748 606102.0 118.064903 8406.0 119.059883 11347.0 119.072372 12882.0 119.085564 157133.0 124.051903 34195.0 128.184769 7020.0 130.065125 54667.0 131.07338 9404.0 132.044373 9594365.0 132.080688 5392153.0 134.059906 13030967.0 134.096237 3965092.0 142.065018 75777.0 144.080383 13059.0 146.096268 1711008.0 147.055222 40461.0 150.054764 1230155.0 157.075729 27979.0 160.03923 163933.0 160.075562 212062.0 162.055099 32759.0 174.092773 7730.0 188.033875 139665.0 220.113159 7763.0 227.778 8212.0 249.138809 27209.0 265.133026 3291017.0 293.127747 3438572.0 303.109833 7439.0 321.122681 2281545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121234 PEPMASS=343.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)benzo[d]azolidine-2,3-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C19H16N2O3/c22-17(20-10-9-13-5-1-2-6-14(13)11-20)12-21-16-8-4-3-7-15(16)18(23)19(21)24/h1-8H,9-12H2 INCHIAUX=DJZOGPBLSUIJPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121234 SCANS=18799 70.995529 3461.0 89.379189 3523.0 92.754829 3385.0 104.277344 3981.0 118.642052 3349.0 125.269836 3445.0 132.081619 3708.0 149.816925 3797.0 167.405319 3655.0 220.617172 3869.0 226.632507 3615.0 267.93808 3977.0 285.054596 3501.0 343.104828 5676459.0 361.117249 54850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121235 PEPMASS=397.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O7M1F CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1 INCHIAUX=YJGVMLPVUAXIQN-DPUNPDONSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121235 SCANS=18800 50.63512 3887.0 63.061699 4210.0 64.239159 3885.0 65.038803 5646.0 67.018044 26310.0 75.04422 9881.0 85.028473 398090.0 87.059837 4108.0 91.054291 37734.0 92.390671 5222.0 103.053749 15673.0 105.033203 3898.0 107.657967 3732.0 109.064774 5219.0 111.078743 3841.0 115.054077 92983.0 117.069351 9359.0 118.67289 4392.0 119.048927 75390.0 123.043297 6668.0 129.069824 8817.0 131.048141 6056.0 135.043884 106802.0 136.051514 15246.0 137.059677 16339.0 138.067352 5665.0 139.039078 7453.0 143.049042 88812.0 145.064163 7995.0 147.043793 370666.0 148.051331 20894.0 149.023148 53472.0 149.059189 33074.0 151.038757 51814.0 152.046356 24433.0 152.059647 5242.0 153.069305 6556.0 155.048615 23463.0 159.044022 36626.0 161.058258 5193.0 162.030991 8246.0 163.365723 4025.0 165.054398 6660.0 165.069702 6850.0 166.061783 82473.0 167.033493 50914.0 169.003189 4449.0 169.085312 17578.0 171.043823 33012.0 171.058731 4905.0 173.059372 84440.0 175.0383 17746.0 175.074951 6996.0 176.062515 4796.0 177.054413 45362.0 178.077179 4874.0 179.086136 5839.0 180.041168 19671.0 180.076996 5955.0 181.064911 19838.0 181.085144 107753.0 183.080933 5481.0 185.059311 278220.0 186.067139 23291.0 187.039185 7107.0 189.07016 17916.0 190.077454 4367.0 191.085693 10142.0 192.077179 16869.0 193.06427 6457.0 195.064651 296872.0 197.060135 8141.0 199.037796 8289.0 199.074127 5115.0 201.053833 63324.0 202.078033 17055.0 203.086075 28921.0 204.076385 6561.0 205.064667 38375.0 207.08046 18945.0 207.98526 3996.0 209.059372 90649.0 210.067001 5533.0 211.074936 86766.0 214.062042 8660.0 215.085495 6551.0 217.046158 6963.0 217.065277 16457.0 218.072617 36945.0 219.079941 123062.0 219.102005 7222.0 220.087265 6239.0 221.058716 17122.0 221.094955 27681.0 222.06665 21881.0 223.03801 5579.0 223.076126 31438.0 223.096008 6335.0 224.045792 48523.0 225.053925 45207.0 225.089966 4460.0 226.061188 28818.0 227.032364 6932.0 227.069916 8461.0 229.048828 386060.0 231.08136 32937.0 231.102631 7356.0 232.071274 25758.0 232.090836 16796.0 233.059723 43984.0 233.097305 38904.0 234.067139 29756.0 235.074265 73517.0 236.081833 5256.0 237.05397 209600.0 237.089493 16882.0 238.061813 164774.0 239.069473 669856.0 240.040817 27976.0 241.047089 5808.0 241.084869 23565.0 245.06163 6741.0 246.066864 59250.0 247.074173 191229.0 248.082443 52804.0 249.054642 36832.0 249.090332 94538.0 250.061829 43737.0 250.097061 8930.0 251.033966 7784.0 251.06987 34791.0 252.077194 58713.0 253.051941 15608.0 253.085098 37838.0 254.056549 211339.0 254.088913 9853.0 255.064621 134181.0 257.059479 5212.0 259.074463 100332.0 260.084473 46701.0 261.054352 44774.0 261.090118 73009.0 262.062012 104220.0 262.09787 103960.0 263.070068 254442.0 263.105408 37221.0 264.077881 32410.0 264.113922 19431.0 265.049042 20257.0 265.085297 57600.0 266.056305 39345.0 266.086273 4532.0 267.064392 917731.0 268.072235 78916.0 269.044312 53632.0 269.079559 385080.0 273.053589 20124.0 273.089386 7873.0 274.061707 87276.0 275.067596 293776.0 276.077118 153802.0 277.049866 25827.0 277.084747 354321.0 278.056824 66373.0 278.093414 53730.0 279.064087 63556.0 279.100708 49188.0 280.071991 24110.0 281.080231 30172.0 282.087677 1860053.0 283.059418 883371.0 283.093567 43434.0 285.111633 6709.0 287.070038 34826.0 288.077271 53264.0 289.049255 25864.0 289.084747 294579.0 290.056213 99591.0 290.093048 206323.0 291.06424 399580.0 291.100922 176488.0 292.072693 121469.0 292.109222 18041.0 293.04364 9994.0 293.079895 134658.0 293.116394 54643.0 294.053192 7201.0 294.088043 15566.0 295.061218 9708.0 295.096069 26540.0 296.069092 5817.0 296.104095 16777.0 297.074829 382846.0 298.082642 434433.0 301.048279 15366.0 303.063965 102879.0 303.10022 6939.0 304.071991 66099.0 305.079803 611203.0 306.051422 54060.0 306.087433 475076.0 307.058411 60968.0 307.095825 244672.0 308.06604 31252.0 308.103149 20139.0 309.074371 51809.0 309.109497 7003.0 311.091614 51393.0 312.098053 246197.0 313.105957 1265428.0 315.063721 19292.0 317.079132 47017.0 318.05188 11461.0 318.088348 33004.0 319.057953 35420.0 319.096008 120579.0 320.067291 21513.0 320.103302 337571.0 321.074005 267580.0 321.111816 373316.0 322.081421 27312.0 322.119385 57541.0 323.090515 85630.0 324.099182 5783.0 326.115295 5003.0 331.058624 21663.0 332.066254 6947.0 333.074677 227598.0 334.044159 8853.0 334.08255 26180.0 335.090485 63808.0 336.098846 71777.0 337.067627 16330.0 337.106659 27849.0 338.113068 40828.0 339.085205 44865.0 346.081879 7444.0 347.050781 5455.0 347.091339 54400.0 348.098053 124860.0 349.068665 154073.0 351.084442 30596.0 351.122345 435950.0 353.140289 35963.0 354.111023 6689.0 355.116669 137729.0 363.084991 21030.0 364.092926 54945.0 365.101044 27990.0 366.1091 110310.0 367.078674 19987.0 369.131592 55159.0 379.116333 361345.0 382.100433 28516.0 397.127014 5484200.0 399.195923 7809.0 402.626617 5546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121236 PEPMASS=437.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O7M1F CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1 INCHIAUX=YJGVMLPVUAXIQN-DPUNPDONSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121236 SCANS=18801 52.102531 3214.0 73.963203 3434.0 92.391983 3188.0 104.299667 4264.0 168.592957 2766.0 188.519257 3163.0 220.672699 3472.0 346.514923 3421.0 417.101959 3296.0 422.096649 5941.0 437.11972 3830228.0 455.128113 21194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121237 PEPMASS=459.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1O7M1F CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1 INCHIAUX=YJGVMLPVUAXIQN-DPUNPDONSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121237 SCANS=18802 54.455429 2299.0 66.070236 2461.0 67.490898 2469.0 74.633293 2610.0 78.017479 3062.0 143.368729 2964.0 201.912537 2365.0 207.515335 2616.0 208.550903 12218.0 314.41983 2571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121238 PEPMASS=415.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O7M1F CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1 INCHIAUX=YJGVMLPVUAXIQN-DPUNPDONSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121238 SCANS=18803 53.039169 3913.0 63.191349 3721.0 67.018059 4716.0 76.545532 3504.0 79.054451 7324.0 81.032967 3141.0 85.028481 51517.0 91.054153 39728.0 95.049049 3451.0 101.637756 3292.0 103.054092 51019.0 105.069801 46230.0 107.04908 4441.0 107.604301 3214.0 111.043892 15144.0 115.054077 314731.0 116.062019 3241.0 117.069702 620389.0 119.048981 6330.0 121.027946 13673.0 122.036057 114172.0 123.043709 14653.0 127.054047 13375.0 128.061783 14871.0 129.069626 31126.0 131.048996 84734.0 133.064575 110352.0 135.043869 253259.0 138.067108 19566.0 139.038116 4982.0 143.049042 164359.0 145.06459 819907.0 147.043579 40995.0 147.079712 5195.0 148.050858 4721.0 149.023331 6437.0 151.038712 51959.0 153.054108 6321.0 154.06163 22442.0 155.04866 84682.0 155.061157 8005.0 159.043854 37585.0 160.051117 5414.0 161.059509 108221.0 166.061935 6010.0 167.0345 3679.0 168.077744 6726.0 169.085617 59773.0 171.043182 38704.0 173.059387 227189.0 175.075104 119498.0 177.054886 11537.0 181.085205 16727.0 182.088165 4400.0 185.059387 722342.0 187.038849 8028.0 188.046448 134947.0 189.054123 144657.0 191.068314 5721.0 195.06514 37236.0 199.037872 5788.0 201.053802 91251.0 202.080688 3683.0 203.06958 92644.0 203.088135 3799.0 205.06575 4956.0 209.059128 16648.0 210.759232 5928.0 211.073441 5811.0 218.070068 3788.0 219.063889 150999.0 219.100174 4961.0 221.093964 5489.0 223.074188 5616.0 224.047684 5716.0 225.053268 3863.0 226.06131 5498.0 229.049011 339941.0 231.077103 3723.0 233.059692 3685.0 233.095169 4667.0 235.074219 14464.0 237.054443 29500.0 238.060333 21068.0 239.043701 6350.0 239.069489 108968.0 246.066223 7553.0 247.05925 888882.0 248.080429 5456.0 249.055008 3747.0 249.089035 19886.0 250.061523 3693.0 251.071167 3828.0 252.077576 6318.0 254.056335 28315.0 255.06395 20565.0 259.074341 12286.0 261.088776 4892.0 262.061462 17127.0 262.097015 14213.0 263.070526 40770.0 264.078918 5157.0 265.084259 5489.0 266.053864 4013.0 267.064453 137764.0 268.073578 10967.0 269.047913 5305.0 269.079681 49951.0 274.061554 12178.0 275.068878 34678.0 276.076233 19091.0 277.084473 48340.0 278.056732 7643.0 278.089478 7085.0 279.065613 7250.0 279.101135 5542.0 282.056061 10393.0 282.087677 228453.0 283.059814 113235.0 283.092133 4759.0 288.076172 3992.0 289.085083 36436.0 290.05658 7176.0 290.091125 21771.0 291.06369 53030.0 291.098877 24567.0 292.070587 20871.0 293.078003 15996.0 295.092682 4532.0 297.075012 39676.0 298.08252 55539.0 303.064056 15341.0 304.070709 4215.0 305.079254 80483.0 306.052765 3612.0 306.087769 82910.0 307.059967 4724.0 307.095978 31276.0 308.063568 5487.0 309.074341 5066.0 311.086456 3592.0 312.097717 35403.0 313.106201 254888.0 317.078827 5854.0 318.086273 5015.0 319.057068 4413.0 319.094879 15724.0 320.101959 54842.0 321.072815 29860.0 321.110016 59862.0 322.119324 7210.0 323.088867 6027.0 333.073151 18923.0 336.097321 5533.0 338.114288 7145.0 347.090607 6974.0 348.097809 19607.0 349.067047 12904.0 351.121704 93582.0 353.137207 7924.0 355.11554 22325.0 364.092346 6354.0 366.108887 28564.0 369.132416 7128.0 379.115936 70770.0 397.127167 602911.0 415.132385 50639.0 415.183807 7994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121239 PEPMASS=449.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1O7M1F CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1 INCHIAUX=YJGVMLPVUAXIQN-DPUNPDONSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121239 SCANS=18804 55.6889 2682.0 176.953873 2492.0 263.060852 2328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121240 PEPMASS=336.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[4-(tert-butoxy)phenyl]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1 INCHIAUX=ZEQLLMOXFVKKCN-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121240 SCANS=18805 63.15379 2217.0 64.017189 2122.0 66.751167 3384.0 75.282509 2984.0 81.503571 2314.0 84.841003 2266.0 90.506416 2105.0 91.759804 2257.0 106.035057 2720.0 106.042328 61133.0 107.049332 6749.0 108.021538 77435.0 117.360619 2651.0 119.050003 36951.0 121.029633 23039.0 123.044861 5660.0 133.029022 5388.0 136.224762 2603.0 138.032288 28127.0 153.824188 2364.0 158.4758 2352.0 162.03186 22377.0 163.113098 21418.0 179.369125 2574.0 185.422256 3156.0 215.505661 2531.0 219.102112 53480.0 262.108063 558773.0 348.472168 2467.0 425.966492 2497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121241 PEPMASS=360.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[4-(tert-butoxy)phenyl]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1 INCHIAUX=ZEQLLMOXFVKKCN-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121241 SCANS=18806 51.22374 2102.0 60.525372 2296.0 69.583313 2467.0 79.941132 2598.0 101.629211 2373.0 104.269409 2165.0 108.850792 2342.0 109.375343 2877.0 110.147911 2602.0 151.823364 2567.0 204.062302 32757.0 213.214066 2569.0 248.052383 4495.0 248.655212 2499.0 260.125122 605219.0 301.15097 3180.0 304.114746 833799.0 329.553741 2520.0 360.177032 192709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121242 PEPMASS=673.371 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[4-(tert-butoxy)phenyl]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1 INCHIAUX=ZEQLLMOXFVKKCN-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121242 SCANS=18807 51.524921 3321.0 66.748161 3220.0 67.028816 3371.0 68.768188 2814.0 71.80542 2954.0 78.955933 2870.0 84.88961 2757.0 104.291328 4058.0 106.042061 90877.0 107.049919 13265.0 108.021317 101029.0 117.034309 6102.0 118.665024 3065.0 119.049881 58850.0 119.587059 3134.0 121.029129 46801.0 123.044739 12258.0 133.029022 14879.0 133.052917 11919.0 138.031876 40045.0 162.03186 36328.0 163.112244 36900.0 166.836517 3897.0 172.45639 3303.0 191.769516 3154.0 219.102127 91700.0 223.022675 3687.0 262.10791 1139255.0 313.065002 3353.0 336.181458 47220.0 621.495117 3444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121243 PEPMASS=382.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[4-(tert-butoxy)phenyl]propanoic acid CollisionEnergy:205060 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1 INCHIAUX=ZEQLLMOXFVKKCN-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121243 SCANS=18808 66.742943 2600.0 75.218399 2214.0 78.19342 2716.0 117.987167 15668.0 128.50473 2435.0 140.311676 2306.0 164.322937 2495.0 166.077682 3580.0 201.047134 9598.0 223.68692 2235.0 226.044617 293876.0 282.106903 641394.0 308.085449 34163.0 323.134827 4706.0 326.099152 3483.0 382.159088 316944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121244 PEPMASS=450.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-methoxyphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)COC(=O)c2cccc(N=C(O)c3ccc(OC)c(OC)c3)c2)cc1 INCHI=InChI=1S/C25H23NO7/c1-30-20-10-7-16(8-11-20)21(27)15-33-25(29)18-5-4-6-19(13-18)26-24(28)17-9-12-22(31-2)23(14-17)32-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=UDFMLCREIMSEIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121244 SCANS=18809 53.038891 6693.0 56.97776 2856.0 62.235981 2847.0 65.039047 4248.0 68.694633 2816.0 72.854134 2950.0 73.830254 2643.0 79.018059 4076.0 79.054352 15400.0 92.375191 3125.0 94.041389 7226.0 109.028526 6847.0 109.06456 12444.0 121.028282 39015.0 122.036087 15406.0 126.031013 12167.0 144.549637 3706.0 146.023499 42451.0 149.023148 24649.0 155.070694 21501.0 165.054565 2682383.0 183.067612 12161.0 186.05455 4378.0 195.067368 4371.0 196.075607 26395.0 197.083725 4721.0 198.054611 28618.0 200.070084 4606.0 209.047791 3609.0 211.064102 4926.0 212.070435 140160.0 213.078461 20546.0 215.056503 3873.0 223.06337 40870.0 224.070831 19415.0 226.049561 16158.0 230.080582 19303.0 240.065231 180353.0 241.07309 89576.0 243.053024 37709.0 252.067047 4062.0 256.095459 23149.0 284.0914 1692075.0 302.102722 10880.0 389.342957 3856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121245 PEPMASS=448.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-methoxyphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)COC(=O)c2cccc(N=C(O)c3ccc(OC)c(OC)c3)c2)cc1 INCHI=InChI=1S/C25H23NO7/c1-30-20-10-7-16(8-11-20)21(27)15-33-25(29)18-5-4-6-19(13-18)26-24(28)17-9-12-22(31-2)23(14-17)32-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=UDFMLCREIMSEIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121245 SCANS=18810 67.018509 34142.0 68.997803 5856.0 69.034172 96601.0 79.018494 7503.0 81.034241 13963.0 85.029243 3825.0 90.034729 184994.0 92.05069 25720.0 93.034431 318499.0 94.029716 7470.0 95.013763 78435.0 95.049927 4464.0 97.029343 59717.0 102.034592 3602.0 105.021919 370190.0 106.065903 4943.0 107.013763 94599.0 107.05014 4258.0 108.0215 28742.0 109.029099 17619.0 111.008911 3432.0 118.029968 6426.0 120.04525 7444.0 121.029411 69249.0 122.024696 135974.0 123.008713 70074.0 123.045052 34110.0 125.024307 22315.0 136.016357 5802.0 137.02478 4995.0 138.032303 4652.0 147.045013 3932.0 149.011658 21045.0 149.024353 48563.0 151.039612 12864.0 162.02002 19955.0 164.034775 3984.0 168.045715 15599.0 169.066467 5574.0 180.046539 3482.0 181.052063 6612.0 182.060684 6243.0 184.040298 42897.0 185.024124 3569.0 194.061142 4646.0 196.040955 51989.0 196.076035 34088.0 197.047302 48336.0 198.054718 7471.0 199.027618 11999.0 200.035828 41037.0 208.0401 13117.0 210.055939 34048.0 211.063583 6645.0 212.035507 52304.0 212.070465 21756.0 213.043671 3981.0 214.051529 6183.0 224.035919 36433.0 224.072418 48351.0 225.043167 152044.0 226.05127 48999.0 226.087036 35885.0 227.022171 24672.0 228.030197 44185.0 238.051392 29222.0 239.059525 4492.0 240.030716 19016.0 240.066452 61272.0 241.074036 6850.0 242.046341 24192.0 250.051239 4419.0 252.031738 5332.0 254.046295 34587.0 254.082352 83697.0 256.062347 13010.0 256.0979 19686.0 266.045197 5701.0 268.025391 24072.0 268.061768 27342.0 269.068298 6916.0 270.075134 5645.0 271.049072 3640.0 271.084045 5412.0 272.056976 20063.0 282.041351 3691.0 282.076904 12022.0 284.055634 18860.0 284.092682 19823.0 287.079956 193587.0 298.072937 18039.0 299.078522 4199.0 300.088806 4611.0 314.1026 61296.0 338.955444 3684.0 389.088684 4424.0 390.097015 12425.0 402.097595 12520.0 404.112427 33013.0 405.123962 5844.0 417.086304 17183.0 418.085754 19533.0 418.130707 38329.0 420.145172 443612.0 430.090637 4641.0 432.106506 24262.0 433.116608 27243.0 437.112671 7407.0 448.140228 1367933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121246 PEPMASS=472.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-methoxyphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)COC(=O)c2cccc(N=C(O)c3ccc(OC)c(OC)c3)c2)cc1 INCHI=InChI=1S/C25H23NO7/c1-30-20-10-7-16(8-11-20)21(27)15-33-25(29)18-5-4-6-19(13-18)26-24(28)17-9-12-22(31-2)23(14-17)32-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=UDFMLCREIMSEIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121246 SCANS=18811 51.6875 2879.0 58.489239 2768.0 60.02309 2499.0 77.575974 2685.0 85.921059 3399.0 87.840073 2599.0 105.069717 13853.0 109.084793 3053.0 132.313507 2937.0 208.371658 11454.0 223.48819 2871.0 276.149811 3758.0 457.114655 4222.0 472.136261 3089836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121247 PEPMASS=494.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-methoxyphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)COC(=O)c2cccc(N=C(O)c3ccc(OC)c(OC)c3)c2)cc1 INCHI=InChI=1S/C25H23NO7/c1-30-20-10-7-16(8-11-20)21(27)15-33-25(29)18-5-4-6-19(13-18)26-24(28)17-9-12-22(31-2)23(14-17)32-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=UDFMLCREIMSEIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121247 SCANS=18812 57.708488 2369.0 69.099617 2232.0 71.749962 2867.0 82.401192 2876.0 89.94828 2359.0 90.034714 3454.0 92.380676 3869.0 93.034569 11058.0 104.289078 2695.0 105.022057 12632.0 122.024712 6049.0 134.748779 2508.0 225.044144 3014.0 228.030914 3047.0 239.523941 2524.0 256.055847 2532.0 256.100494 2726.0 258.652588 2862.0 287.080536 12203.0 420.146057 10328.0 448.139984 100211.0 503.704163 2599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121248 PEPMASS=405.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-phenyl{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H22N2O5/c1-28-19-13-15(14-20(29-2)21(19)30-3)22(26)25-18-12-8-7-11-17(18)23(27)24-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,24,27)(H,25,26) INCHIAUX=KPTIMNOTQIXRMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121248 SCANS=18813 55.168369 2672.0 65.039291 6293.0 67.018028 2385.0 68.995338 13943.0 77.441727 2974.0 79.018387 3418.0 81.034462 12304.0 92.050552 1150488.0 93.034103 3380.0 95.013733 4390.0 104.300262 3614.0 109.029488 13500.0 118.029663 17806.0 120.008957 6676.0 120.993134 4732.0 135.032333 11791.0 136.004074 5927.0 136.040573 4365.0 136.226837 2768.0 137.024368 40122.0 153.019394 3788.0 168.04541 4689.0 184.040588 4576.0 185.417953 3539.0 193.076782 5050.0 196.040131 3802.0 196.077408 20744.0 200.881454 4542.0 204.988495 5682.0 209.071381 3496.0 210.013123 3915.0 211.051498 6346.0 211.087753 18646.0 212.034958 16305.0 224.035309 22986.0 226.050095 3300.0 237.066833 115994.0 239.057663 16627.0 240.030899 14601.0 241.037415 25916.0 242.987213 2974.0 251.984299 3776.0 253.720261 3160.0 254.046249 13972.0 254.98494 4605.0 255.053665 14423.0 256.061615 45765.0 259.087433 3598.0 266.986938 11044.0 268.025146 63122.0 268.060883 14274.0 270.075836 6706.0 271.083862 3079.0 282.040466 3579.0 283.048645 75208.0 287.083038 6636.0 298.073273 5499.0 303.079529 5043.0 313.061279 22082.0 315.077972 5250.0 316.084442 3802.0 320.978638 5978.0 327.077942 3493.0 342.063507 5609.0 344.078552 4178.0 354.135071 3378.0 357.088806 3750.0 375.097717 58409.0 384.975861 3788.0 387.134644 10656.0 390.121613 32231.0 404.979919 52190.0 405.145477 862988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121249 PEPMASS=429.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-phenyl{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H22N2O5/c1-28-19-13-15(14-20(29-2)21(19)30-3)22(26)25-18-12-8-7-11-17(18)23(27)24-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,24,27)(H,25,26) INCHIAUX=KPTIMNOTQIXRMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121249 SCANS=18814 55.164989 2726.0 70.056747 2513.0 77.117706 2422.0 87.874496 3070.0 126.350143 2735.0 155.43335 2673.0 233.158463 2423.0 270.113586 22029.0 411.128448 4086.0 429.141296 2028386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121250 PEPMASS=407.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-phenyl{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H22N2O5/c1-28-19-13-15(14-20(29-2)21(19)30-3)22(26)25-18-12-8-7-11-17(18)23(27)24-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,24,27)(H,25,26) INCHIAUX=KPTIMNOTQIXRMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121250 SCANS=18815 53.039059 17632.0 65.039124 5144.0 79.054527 38977.0 81.033638 28570.0 81.070091 21403.0 85.028877 2727.0 89.162727 2497.0 90.033997 36425.0 93.033607 3410.0 94.041389 3714.0 95.049217 3528.0 96.057114 16919.0 108.04393 3004.0 108.056923 5782.0 109.028427 3692.0 109.064857 26573.0 111.080643 2811.0 113.023697 3943.0 113.059464 4216.0 121.028084 5510.0 122.035889 20075.0 124.051651 39212.0 128.046722 12370.0 136.221863 3758.0 137.02327 4691.0 139.075104 67561.0 141.017838 15850.0 146.023514 422785.0 151.039139 10034.0 152.046539 96602.0 156.041672 22420.0 164.03447 9870.0 184.036682 5641.0 185.080276 5087.0 195.064972 748568.0 201.773422 2650.0 256.05957 3575.0 268.060608 9891.0 284.055328 5434.0 290.533112 3161.0 314.101471 746509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121251 PEPMASS=441.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-phenyl{2-[(3,4,5-trimethoxyphenyl)carbonylamino]phenyl}carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C23H22N2O5/c1-28-19-13-15(14-20(29-2)21(19)30-3)22(26)25-18-12-8-7-11-17(18)23(27)24-16-9-5-4-6-10-16/h4-14H,1-3H3,(H,24,27)(H,25,26) INCHIAUX=KPTIMNOTQIXRMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121251 SCANS=18816 68.995163 2845.0 83.625381 2650.0 92.05043 59169.0 100.332993 2533.0 104.307381 3418.0 112.985512 3276.0 119.790627 2820.0 136.232437 2737.0 145.742371 2466.0 146.961365 9370.0 174.956497 5471.0 216.989212 2578.0 237.067703 4465.0 266.986725 11079.0 283.049316 3156.0 316.983856 4809.0 336.990417 3059.0 354.980255 3917.0 375.098389 4895.0 405.145935 86432.0 420.973999 3014.0 440.980621 11051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121252 PEPMASS=419.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl}(3,4-dimethoxyphenyl) carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NCCc1cc(OC)c(OC)cc1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C21H26N2O7/c1-26-16-7-6-14(11-17(16)27-2)20(24)23-15-12-19(29-4)18(28-3)10-13(15)8-9-22-21(25)30-5/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H,23,24) INCHIAUX=YMTWGECBPUKQFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121252 SCANS=18817 50.01519 3897.0 51.02346 14813.0 53.002579 3506.0 53.039059 113888.0 55.01823 5458.0 63.279709 4227.0 63.55862 2760.0 65.038979 35683.0 66.046822 82708.0 66.736259 3160.0 67.054573 7506.0 67.1185 2988.0 68.025963 7064.0 68.997513 40783.0 69.033791 21453.0 73.946854 4266.0 75.044289 5651.0 77.03875 21829.0 78.046371 3663.0 79.018089 17882.0 79.054466 304753.0 81.033783 24991.0 81.070007 64987.0 82.041344 19600.0 83.049294 7054.0 85.028374 4976.0 91.054428 24225.0 92.02565 19278.0 92.948097 3788.0 94.041382 178997.0 94.048233 6654.0 95.049393 45931.0 97.028381 7779.0 98.036331 45236.0 105.033684 29387.0 105.044533 13274.0 107.012817 5008.0 107.049004 33402.0 109.028397 75810.0 109.05645 7380.0 109.064713 180235.0 109.629059 3519.0 111.007698 42755.0 111.043579 3715.0 113.059486 5949.0 121.028587 34305.0 122.03614 234629.0 126.031067 121454.0 135.043564 7826.0 137.022827 16868.0 137.059875 12948.0 141.054504 44835.0 154.025665 30702.0 155.070084 206269.0 157.958786 3806.0 165.054489 6263905.0 166.058731 3408.0 175.062637 5867.0 176.292542 3780.0 178.086304 6361.0 191.056396 4678.0 206.080856 7729.0 229.792252 3679.0 256.583374 3661.0 344.148132 13146.0 387.154297 557813.0 401.170441 4012.0 419.179993 20285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121253 PEPMASS=441.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl}(3,4-dimethoxyphenyl) carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NCCc1cc(OC)c(OC)cc1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C21H26N2O7/c1-26-16-7-6-14(11-17(16)27-2)20(24)23-15-12-19(29-4)18(28-3)10-13(15)8-9-22-21(25)30-5/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H,23,24) INCHIAUX=YMTWGECBPUKQFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121253 SCANS=18818 56.58532 2459.0 73.706306 2430.0 77.369888 2743.0 82.388039 2900.0 84.959213 2446.0 101.164719 2510.0 426.139343 4276.0 441.162598 2089123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121254 PEPMASS=417.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl}(3,4-dimethoxyphenyl) carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NCCc1cc(OC)c(OC)cc1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C21H26N2O7/c1-26-16-7-6-14(11-17(16)27-2)20(24)23-15-12-19(29-4)18(28-3)10-13(15)8-9-22-21(25)30-5/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H,23,24) INCHIAUX=YMTWGECBPUKQFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121254 SCANS=18819 58.873531 2376.0 58.899681 2284.0 112.638382 2462.0 147.03299 2984.0 197.990631 3205.0 254.046448 3351.0 284.092072 2996.0 312.088165 39897.0 342.133118 26278.0 385.140656 92442.0 416.986023 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121255 PEPMASS=453.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl}(3,4-dimethoxyphenyl) carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NCCc1cc(OC)c(OC)cc1N=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C21H26N2O7/c1-26-16-7-6-14(11-17(16)27-2)20(24)23-15-12-19(29-4)18(28-3)10-13(15)8-9-22-21(25)30-5/h6-7,10-12H,8-9H2,1-5H3,(H,22,25)(H,23,24) INCHIAUX=YMTWGECBPUKQFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121255 SCANS=18820 52.986279 2116.0 66.750107 3119.0 78.414169 2276.0 98.893463 2785.0 112.985603 25940.0 125.058182 3017.0 180.973251 5310.0 181.827484 2513.0 208.289337 4956.0 208.311203 5727.0 226.804123 2508.0 248.959839 10683.0 274.844208 2592.0 303.231995 7869.0 385.139557 29164.0 417.178101 3789.0 440.127472 2624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121256 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,4'-trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H INCHIAUX=QUPHEKFURGDWME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121256 SCANS=18821 59.518471 6359.0 59.652599 8257.0 68.71283 6380.0 69.034203 362449.0 70.697441 6123.0 77.039467 29383.0 79.018661 123505.0 79.794022 5976.0 85.02935 30033.0 91.018562 9709.0 92.369453 6765.0 93.034477 713115.0 95.013779 229609.0 95.05014 174887.0 97.029381 227871.0 105.034416 76754.0 107.01387 172732.0 108.021477 53973.0 109.029251 10399.0 115.054893 32859.0 117.034653 331519.0 119.013893 16456.0 119.0504 58020.0 121.019096 9105.0 121.02951 989710.0 123.008972 162344.0 123.045174 1816290.0 124.016586 8018.0 125.024261 197822.0 129.034302 9536.0 129.070892 8474.0 130.042404 95121.0 131.050217 135719.0 132.021698 155306.0 132.03215 12244.0 133.02948 804629.0 135.008957 173434.0 137.02417 28973.0 141.070908 63836.0 143.050018 146411.0 145.029724 17181.0 145.065491 8217.0 147.00943 48986.0 148.017075 62139.0 149.023956 70964.0 154.04306 13176.0 155.05072 14325.0 156.043762 9277.0 156.058273 310904.0 157.029022 30290.0 157.065933 367531.0 158.037338 321838.0 159.044754 64706.0 167.050323 397757.0 168.058289 98484.0 169.065979 704597.0 171.045364 229125.0 172.886658 28436.0 180.058105 40009.0 181.066223 37572.0 182.037003 34507.0 183.045029 107745.0 184.053101 1519354.0 185.060883 1365322.0 185.075821 20200.0 187.03978 31561.0 195.045471 374627.0 196.053162 292724.0 197.06102 311315.0 198.032455 52169.0 199.040268 145152.0 209.691589 16155.0 210.031616 31660.0 211.040268 532895.0 212.048019 1064033.0 213.055939 18080378.0 213.872971 9966.0 215.071915 41114.0 223.040176 134811.0 224.047806 447947.0 225.055984 832128.0 226.028809 54158.0 236.012085 6902.0 239.034485 105746.0 240.042557 315208.0 241.050842 4654321.0 244.03508 9317.0 248.36264 9913.0 251.034897 31026.0 252.04274 45550.0 268.038116 71705.0 269.045807 15840371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121257 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,4'-trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-7-10(17)5-6-12(11)20-15/h1-7,16-17,19H INCHIAUX=QUPHEKFURGDWME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121257 SCANS=18822 55.01844 13683.0 65.03894 31405.0 66.659233 2575.0 68.997543 5255.0 81.033813 15018.0 84.959908 2951.0 93.033737 4701.0 96.020958 3967.0 105.033287 18276.0 107.049232 12069.0 109.028557 11930.0 111.044083 20949.0 113.9636 3575.0 115.054123 3069.0 121.028511 636555.0 131.049286 3507.0 131.085693 4858.0 133.028061 20361.0 137.023422 181559.0 141.069778 26545.0 145.064606 2770.0 149.023331 93557.0 152.062012 6123.0 153.069672 5447.0 156.600342 2832.0 159.080627 5444.0 167.034317 30910.0 169.064621 47748.0 171.079239 2760.0 181.064774 15630.0 187.07576 16208.0 197.059708 118456.0 199.076889 4307.0 208.390457 4299.0 213.052841 2761.0 215.070312 24901.0 225.054184 34883.0 236.38385 4524.0 238.887009 3048.0 242.05751 13546.0 243.06488 18748.0 245.39064 4649.0 253.049576 13510.0 271.059998 1709109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121258 PEPMASS=455.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 INCHIAUX=MABQMQKDSPCURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121258 SCANS=18823 73.957336 3799.0 75.624031 4041.0 82.402122 4257.0 96.685211 3473.0 135.043961 16887.0 137.023743 3939.0 153.018127 64368.0 171.030014 7087.0 196.784286 4259.0 221.525223 4536.0 223.937119 5190.0 259.059753 27094.0 269.042084 5612.0 270.049683 7746.0 286.047882 29354.0 287.054688 12465760.0 288.321808 4451.0 328.058228 7810.0 329.065094 2307530.0 371.0755 2341620.0 413.086029 4130525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121259 PEPMASS=455.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 INCHIAUX=MABQMQKDSPCURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121259 SCANS=18824 68.892578 3970.0 70.236511 3359.0 72.670128 3508.0 73.942017 4114.0 92.361763 4206.0 105.233963 4407.0 112.718086 4161.0 135.04364 9124.0 136.184067 4937.0 140.468414 4018.0 152.063614 4347.0 153.018097 58510.0 161.023987 4365.0 234.555038 5318.0 259.060089 17358.0 269.042297 4684.0 286.0448 31354.0 287.054596 10969256.0 329.065002 2114173.0 371.075439 2058414.0 413.085999 3588201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121260 PEPMASS=477.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 INCHIAUX=MABQMQKDSPCURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121260 SCANS=18825 56.1241 2698.0 73.956139 2901.0 92.381393 3290.0 110.942833 3233.0 119.38797 2978.0 130.135635 2944.0 257.831726 3372.0 309.038025 26762.0 311.054443 6793.0 351.047852 28001.0 393.056488 42652.0 417.055542 5966.0 434.061035 9984.0 435.067993 861742.0 453.078949 6263.0 476.095123 24372.0 477.078613 3231328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121261 PEPMASS=477.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1 INCHI=InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3 INCHIAUX=MABQMQKDSPCURQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121261 SCANS=18826 52.54174 2867.0 66.991898 3684.0 114.659988 2935.0 139.918091 3046.0 160.729767 3146.0 210.056046 5642.0 309.036285 33856.0 311.053894 16032.0 351.046448 44145.0 392.04953 4503.0 393.057617 52737.0 417.056091 4931.0 434.065155 20645.0 435.068085 1135666.0 453.077118 6787.0 455.51239 3268.0 474.387268 5509.0 476.095184 26061.0 477.078796 4482566.0 479.792297 4366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121262 PEPMASS=428.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[5-cyclopropyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl)]-N-[2 -(5-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]cc(CCN=C(O)c3cc4nc(C5CC5)cc(C(F)(F)F)n4n3)c2c1 INCHI=InChI=1S/C22H20F3N5O/c1-12-2-5-16-15(8-12)14(11-27-16)6-7-26-21(31)18-10-20-28-17(13-3-4-13)9-19(22(23,24)25)30(20)29-18/h2,5,8-11,13,27H,3-4,6-7H2,1H3,(H,26,31) INCHIAUX=CLHYKPBCCXMSGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121262 SCANS=18827 65.908813 3725.0 69.069847 6422.0 70.835564 3382.0 71.607384 3779.0 82.406891 3207.0 91.054268 90519.0 115.054283 27522.0 116.061974 18584.0 117.056732 17384.0 117.069633 20535.0 129.070053 32161.0 130.064728 24070.0 131.073334 18770.0 131.085297 217668.0 132.080582 31017.0 141.069107 38215.0 142.065231 15065.0 143.072754 1405223.0 144.080368 8089.0 146.095856 21976.0 156.080475 22508.0 157.065414 5645.0 157.088455 64941.0 157.579941 4374.0 158.096191 9856730.0 158.61319 4236.0 184.07608 8139.0 199.047775 21461.0 206.051224 31340.0 210.987579 4983.0 223.062027 46174.0 253.07045 14804.0 254.05545 3968.0 257.058014 4679.0 271.079224 137960.0 271.109711 5362.0 272.063477 382460.0 275.070648 4194.0 286.121887 4953.0 297.097107 15616.0 302.042206 4491.0 309.278137 8516.0 314.116852 41029.0 352.092224 25900.0 383.149841 15071.0 390.120026 6407.0 399.141815 8637.0 410.157013 35705.0 411.141083 94027.0 428.166138 701295.0 428.37027 25619.0 428.65567 3720.0 484.12674 32915.0 814.289734 3598.0 855.571228 4246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121263 PEPMASS=450.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[5-cyclopropyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl)]-N-[2 -(5-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]cc(CCN=C(O)c3cc4nc(C5CC5)cc(C(F)(F)F)n4n3)c2c1 INCHI=InChI=1S/C22H20F3N5O/c1-12-2-5-16-15(8-12)14(11-27-16)6-7-26-21(31)18-10-20-28-17(13-3-4-13)9-19(22(23,24)25)30(20)29-18/h2,5,8-11,13,27H,3-4,6-7H2,1H3,(H,26,31) INCHIAUX=CLHYKPBCCXMSGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121263 SCANS=18828 56.96529 3380.0 73.964607 3445.0 91.05423 70544.0 92.339607 3121.0 92.395149 2910.0 97.967438 4006.0 115.977821 3721.0 128.051788 2523.0 132.129166 3568.0 134.155487 3030.0 140.749817 3185.0 157.003326 3434.0 223.062378 36226.0 269.797943 3525.0 286.122131 4516.0 299.047943 3499.0 313.024261 5656.0 314.116058 53787.0 315.122253 6961.0 331.037933 4968.0 394.077362 3235.0 416.001892 3483.0 450.149994 4888165.0 473.984314 3105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121264 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Norleucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121264 SCANS=18829 69.070587 1609755.0 82.381142 111145.0 85.928284 107489.0 86.097069 19635828.0 104.264793 136636.0 106.286568 97884.0 122.019562 109386.0 130.129517 94864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121265 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Norleucine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121265 SCANS=18830 50.77631 1967.0 53.500801 1634.0 61.98785 4409.0 81.49913 1831.0 92.384918 2289.0 92.548866 1849.0 130.087418 188624.0 138.8423 1978.0 145.733261 2024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121266 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SYRINGALDEHYDE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1O INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121266 SCANS=18831 50.015751 4401.0 51.023418 20251.0 53.00285 2834.0 53.039101 181289.0 53.45731 2516.0 55.018341 34746.0 55.934849 23712.0 56.94273 139646.0 65.039017 59411.0 67.054672 158363.0 68.997566 4619.0 71.929489 2698.0 72.937508 464989.0 73.959778 3557.0 74.952972 10104.0 77.03878 6892.0 81.033813 42373.0 84.959671 3418.0 88.93222 36081.0 88.938042 3471.0 89.939758 19107.0 90.947899 226508.0 92.383751 3254.0 95.049278 1857258.0 99.948036 26327.0 104.294083 3617.0 105.044891 42273.0 106.942596 37931.0 107.950462 27933.0 108.958252 27790.0 110.035721 4002.0 111.043533 2998.0 112.955887 5561.0 113.963707 556882.0 117.958328 6499.0 118.942627 12418.0 118.967194 6575.0 121.039627 4473.0 123.044037 1752587.0 124.953087 20412.0 125.023338 56611.0 125.961403 27087.0 129.958557 3177.0 130.966293 42584.0 131.974243 221078.0 132.94519 3630.0 136.953156 5735.0 140.046768 662822.0 141.05426 6329.0 141.958618 187191.0 148.976868 73338.0 150.92569 2875.0 150.956131 13411.0 154.990051 37530.0 155.07019 535609.0 157.981644 3962.0 159.969009 209398.0 171.993057 5083.0 181.959183 2975.0 182.985275 41310.0 183.065094 176581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121267 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SYRINGALDEHYDE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1O INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121267 SCANS=18832 50.01556 25485.0 51.023399 55828.0 53.002682 3932.0 53.03904 185145.0 55.01828 94310.0 55.934761 6155.0 56.942661 100634.0 56.965099 3314.0 61.010849 5453.0 62.010361 4256.0 62.014198 5882.0 63.851471 3243.0 65.038918 252945.0 67.054573 478644.0 68.99752 13931.0 72.937393 166634.0 77.038673 41128.0 77.177391 2771.0 79.021729 5943.0 79.05471 4567.0 81.033661 156508.0 81.376038 3016.0 82.379494 4092.0 84.949997 2659.0 84.959839 77671.0 86.964241 4434.0 88.932007 6650.0 89.93972 4915.0 90.947723 80124.0 93.033463 30796.0 94.041611 6167.0 95.049141 4411880.0 97.028419 20734.0 98.036057 18547.0 99.948067 5327.0 102.947433 3530.0 102.96991 7423.0 105.033043 5108.0 105.035858 4630.0 105.044609 138329.0 106.942307 15184.0 107.950249 7629.0 108.020607 18774.0 108.958443 6091.0 110.036346 31493.0 111.044456 26692.0 113.963539 146702.0 121.039497 42239.0 123.043907 3532190.0 124.953133 4950.0 125.023216 241694.0 125.961197 6567.0 130.966034 15894.0 131.017181 4218.0 131.974365 44045.0 139.039536 5524.0 140.046692 1638222.0 141.054337 4357.0 141.958679 45511.0 148.976227 27137.0 150.956131 5088.0 154.062134 6584.0 155.070084 1282968.0 155.975449 4384.0 159.006805 23321.0 159.969131 51597.0 160.009735 22997.0 162.974426 4956.0 173.081146 6079.0 177.980896 4020.0 180.984879 3858.0 182.980209 7630.0 183.064972 390743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121268 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SYRINGALDEHYDE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1O INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121268 SCANS=18833 54.133629 2320.0 58.3326 1934.0 68.750313 2006.0 68.995453 102777.0 82.393402 2838.0 86.986282 63068.0 92.993767 91496.0 97.425919 2349.0 104.277863 2995.0 112.985626 243664.0 121.9356 2196.0 123.008759 65402.0 136.196854 2352.0 136.91008 2535.0 136.98349 118299.0 136.995193 3839.0 137.023911 2554.0 151.003616 670077.0 165.018936 16752.0 165.381668 2378.0 166.0271 671944.0 180.973801 21102.0 181.050598 105672.0 221.794815 2318.0 235.467834 2281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121269 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SYRINGALDEHYDE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1O INCHI=InChI=1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3 INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121269 SCANS=18834 50.032169 2278.0 51.181 2286.0 52.877899 2224.0 62.427761 2341.0 66.610107 2271.0 68.995377 23770.0 86.98613 3501.0 92.401413 2815.0 92.919868 12129.0 92.987068 3588.0 92.993729 111379.0 95.014137 3410.0 112.985619 36314.0 122.252373 2625.0 123.008873 63791.0 130.992722 4919.0 131.932648 2604.0 136.242447 2513.0 136.909943 9465.0 136.983719 187176.0 137.024109 3094.0 151.003845 941152.0 155.283188 2681.0 165.019333 17180.0 166.027298 1051503.0 180.973145 41578.0 180.989441 71326.0 181.05072 211359.0 181.704422 2388.0 303.999512 2556.0 318.356201 2666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121270 PEPMASS=434.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[4-hydroxy-2-methyl-5-(methylethyl )phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3cc(C(C)C)c(O)cc3C)cc2)c1 INCHI=InChI=1S/C26H27NO5/c1-15(2)22-14-23(16(3)10-24(22)28)27-26(30)18-8-6-17(7-9-18)25(29)19-11-20(31-4)13-21(12-19)32-5/h6-15,28H,1-5H3,(H,27,30) INCHIAUX=QWQFUQWGJUCFTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121270 SCANS=18835 52.016548 3512.0 53.039021 42401.0 54.64782 3628.0 55.018341 6033.0 64.997047 3810.0 65.039062 9075.0 67.054382 5194.0 68.026154 8264.0 75.761887 3684.0 79.018219 9245.0 79.054489 78519.0 81.033669 7554.0 81.069801 27022.0 85.038811 3724.0 86.223244 3647.0 91.05439 127463.0 92.025688 23826.0 92.391327 4960.0 94.04142 53848.0 94.064751 5295.0 95.049271 43576.0 96.02121 4344.0 98.323502 3374.0 103.017593 7793.0 103.054207 8493.0 104.81308 3710.0 105.033493 304218.0 106.065063 6165.0 107.012917 7146.0 107.049118 273468.0 109.056488 4181.0 109.064812 121276.0 111.043968 4166.0 115.055283 5970.0 119.007431 3704.0 121.028374 75127.0 121.064308 5590.0 122.036438 108874.0 122.05999 453349.0 124.052017 14895.0 125.059753 92826.0 127.054604 5061.0 129.069778 18685.0 132.020386 23079.0 135.044006 15889.0 135.055344 42349.0 136.003632 6611.0 136.015503 190479.0 137.023468 19058.0 137.059799 18490.0 137.979614 4044.0 141.069595 7952.0 145.064926 3839.0 148.0392 36275.0 149.095871 4772.0 150.031097 14591.0 150.054871 23005.0 151.039078 35381.0 152.062073 65098.0 153.069778 215898.0 154.077042 4694.0 155.049088 19738.0 155.085861 23074.0 157.065033 8285.0 164.107086 17522.0 165.054657 2000769.0 168.041641 114705.0 168.057083 45015.0 169.064667 31653.0 170.073013 25768.0 171.080536 7669.0 174.068375 7320.0 180.056824 8812.0 181.064667 155781.0 182.072739 37933.0 183.044205 105152.0 183.066437 16836.0 183.081985 75701.0 184.051697 24699.0 185.059982 21519.0 185.095963 15758.0 195.043533 4777.0 195.080292 17172.0 196.052902 6041.0 197.059937 162417.0 197.082779 17216.0 198.032715 7426.0 198.067734 176531.0 198.090759 27362.0 199.075363 46941.0 208.052429 7702.0 208.074509 8281.0 209.059784 61534.0 210.06842 13140.0 211.038864 629844.0 211.072525 30549.0 212.045853 30884.0 212.068405 8099.0 213.054733 94755.0 213.090225 38772.0 223.074753 5129.0 225.054459 159555.0 225.074692 6372.0 226.062469 804829.0 226.085739 82864.0 227.070007 220723.0 228.041855 14643.0 228.077652 6231.0 230.057098 193810.0 236.07077 28539.0 237.065414 135798.0 239.034149 23783.0 239.070328 3867.0 240.066254 7010.0 241.085724 423738.0 242.057129 399397.0 243.052429 384707.0 243.098923 15242.0 245.080688 45375.0 253.048737 7106.0 254.056091 68484.0 254.081589 387446.0 255.064835 426390.0 256.072754 14780.0 257.06781 64381.0 258.049377 38680.0 258.07782 81384.0 258.932434 4341.0 259.059418 7574.0 260.068146 17127.0 269.080505 2261358.0 270.083649 16858.0 273.075989 40034.0 274.082642 6828.0 285.100006 27848.0 296.127808 15992.0 330.111603 31019.0 344.092224 5060.0 348.122589 45869.0 374.136841 6849.0 377.125427 6021.0 392.148682 2518433.0 434.195648 3143690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121271 PEPMASS=432.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[4-hydroxy-2-methyl-5-(methylethyl )phenyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3cc(C(C)C)c(O)cc3C)cc2)c1 INCHI=InChI=1S/C26H27NO5/c1-15(2)22-14-23(16(3)10-24(22)28)27-26(30)18-8-6-17(7-9-18)25(29)19-11-20(31-4)13-21(12-19)32-5/h6-15,28H,1-5H3,(H,27,30) INCHIAUX=QWQFUQWGJUCFTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121271 SCANS=18836 52.931889 2730.0 53.57777 2808.0 66.759109 3502.0 69.034012 10963.0 79.167358 2863.0 95.013474 4929.0 97.029289 2786.0 107.013603 14385.0 108.021698 236163.0 119.036873 3956.0 120.045502 53885.0 121.02887 16012.0 122.036491 4004.0 123.008217 12776.0 125.024452 24555.0 135.008759 68910.0 143.049744 14354.0 147.032654 3578.0 148.040451 402277.0 155.04892 3649.0 160.040161 5568.0 160.077408 10745.0 161.084473 3016.0 162.055267 5482.0 162.092468 52871.0 163.100357 32490.0 167.051147 2804.0 169.065979 3646.0 171.045181 25653.0 173.02417 3645.0 174.055939 52078.0 176.072372 23621.0 182.035294 3021.0 183.044571 17061.0 185.059753 5376.0 186.032074 4126.0 187.039032 22096.0 188.071793 147779.0 189.079575 3915.0 190.087433 238040.0 195.045776 3658.0 198.031708 6078.0 199.040283 16424.0 203.73407 3101.0 204.102753 15680.0 211.040314 62775.0 212.047501 18811.0 213.055771 74232.0 214.027634 4367.0 215.034058 6489.0 226.025604 3949.0 227.035934 6138.0 238.123901 14484.0 241.088303 24708.0 248.108643 3490.0 266.119537 18237.0 330.151123 3348.0 331.085114 11891.0 341.068604 17505.0 343.955383 3016.0 346.107513 6026.0 356.128448 5173.0 359.078979 128551.0 361.094452 5110.0 369.099274 5643.0 371.117584 27180.0 373.096832 14769.0 374.099487 14936.0 374.147614 28722.0 384.122467 28976.0 387.111755 127249.0 388.157928 6546.0 389.126038 54427.0 398.137451 2992.0 399.154083 3397.0 401.127136 14196.0 402.134949 200248.0 417.158539 589033.0 432.181793 1380087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121272 PEPMASS=478.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[4-hydroxy-2-methyl-5-(methylethyl )phenyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3cc(C(C)C)c(O)cc3C)cc2)c1 INCHI=InChI=1S/C26H27NO5/c1-15(2)22-14-23(16(3)10-24(22)28)27-26(30)18-8-6-17(7-9-18)25(29)19-11-20(31-4)13-21(12-19)32-5/h6-15,28H,1-5H3,(H,27,30) INCHIAUX=QWQFUQWGJUCFTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121272 SCANS=18837 55.837639 2449.0 69.897537 2574.0 92.404488 4263.0 104.313316 2786.0 108.021797 10536.0 108.938187 2548.0 148.040253 12887.0 190.088318 18184.0 209.265198 11681.0 213.057037 3129.0 278.678436 2624.0 387.111206 5153.0 402.135468 16874.0 417.157013 21062.0 432.182343 114692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121273 PEPMASS=456.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[4-hydroxy-2-methyl-5-(methylethyl )phenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(O)=Nc3cc(C(C)C)c(O)cc3C)cc2)c1 INCHI=InChI=1S/C26H27NO5/c1-15(2)22-14-23(16(3)10-24(22)28)27-26(30)18-8-6-17(7-9-18)25(29)19-11-20(31-4)13-21(12-19)32-5/h6-15,28H,1-5H3,(H,27,30) INCHIAUX=QWQFUQWGJUCFTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121273 SCANS=18838 57.749039 2291.0 58.460941 2274.0 60.596649 2539.0 69.898727 2792.0 82.40834 3286.0 104.29528 3131.0 123.257561 2781.0 136.229431 3700.0 180.552521 2699.0 349.365204 2533.0 441.155334 3388.0 456.177765 579412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121274 PEPMASS=449.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-2,2-bis(3-methylphenyl)-2-hydro xyacetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C(O)(c2cccc(C)c2)c2cccc(C)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29)/b27-16+ INCHIAUX=ZTKJKRCYUUVUKS-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121274 SCANS=18839 53.039188 15661.0 56.965408 3602.0 61.855782 2784.0 65.039146 15085.0 66.747169 2753.0 70.882637 2495.0 79.054573 28279.0 81.033943 18966.0 81.070053 6896.0 88.262962 2705.0 90.585876 2903.0 91.054413 58800.0 93.070511 3679.0 95.049278 11066.0 96.057297 11742.0 106.065353 3381.0 108.057564 3592.0 109.064636 21395.0 111.080643 3014.0 113.861839 3159.0 118.065079 167470.0 119.085678 12655.0 121.027924 3490.0 122.036598 15748.0 124.051582 31272.0 125.059937 4260.0 134.060135 11743.0 135.044678 4255.0 135.056641 3040.0 136.075714 6564.0 136.215317 3135.0 137.023544 4049.0 137.047302 13586.0 138.067352 5608.0 139.075394 33636.0 144.080536 3320.0 146.047714 6949.0 146.059952 75516.0 146.07225 4385.0 147.055283 3686.0 148.075943 5572.0 150.055145 13176.0 151.039062 5235.0 152.046783 50391.0 153.056168 3496.0 153.070282 13350.0 154.062683 20632.0 156.042465 11048.0 157.987671 3159.0 158.096252 6064.0 163.050552 14146.0 164.071121 17832.0 165.069595 78151.0 166.078415 15792.0 167.086121 15736.0 169.085693 3715.0 176.058945 12126.0 178.049881 3787.0 178.076721 56857.0 179.04541 20410.0 179.085434 94522.0 180.066681 37227.0 180.093506 155989.0 181.101547 6537.0 184.037628 3127.0 192.094803 6803.0 193.088593 41022.0 193.102661 28013.0 194.064667 4968.0 194.080704 20505.0 194.093872 21121.0 194.113007 5332.0 195.067444 8287.0 195.089172 63592.0 195.117188 90969.0 196.077423 5126.0 196.096436 39690.0 203.072205 4177.0 206.060074 129195.0 207.104507 14294.0 208.112122 241702.0 209.093857 6339.0 210.127838 195367.0 218.096207 5041.0 220.07608 26257.0 221.083511 183068.0 222.091522 17481.0 234.091995 6371.0 236.106934 296104.0 237.114822 54798.0 238.123322 29703.0 241.572113 5794.0 265.901428 2833.0 315.102783 3145.0 339.406799 3366.0 403.201538 234762.0 414.170776 4416.0 431.196167 481437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121275 PEPMASS=447.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-2,2-bis(3-methylphenyl)-2-hydro xyacetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C(O)(c2cccc(C)c2)c2cccc(C)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29)/b27-16+ INCHIAUX=ZTKJKRCYUUVUKS-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121275 SCANS=18840 63.297279 2942.0 68.995468 12251.0 73.968002 3229.0 74.697029 3537.0 92.013687 3552.0 92.397247 3591.0 93.034653 3550.0 104.307747 3805.0 108.019417 3309.0 112.985901 3258.0 118.965446 10138.0 119.025124 43470.0 119.050171 15791.0 120.008232 4732.0 121.029549 4661.0 128.415298 2689.0 130.992096 6863.0 131.077377 3417.0 136.016327 90000.0 136.027939 3487.0 139.03952 3014.0 146.96106 84090.0 147.019745 212509.0 148.004639 21003.0 148.027466 56986.0 149.035385 102573.0 151.00415 5605.0 151.039627 17318.0 163.014633 11497.0 163.027451 13752.0 164.022598 171441.0 174.955948 74990.0 174.972443 4026.0 178.037949 124367.0 179.045959 536982.0 193.061615 175606.0 194.069412 534375.0 194.988434 4498.0 208.615005 4834.0 208.634094 5814.0 209.093048 441412.0 211.076477 3650.0 211.112869 40712.0 221.054871 4226.0 242.943802 37767.0 253.082962 19869.0 266.98703 3700.0 276.295105 3170.0 290.985413 3520.0 310.931244 4392.0 426.975464 3794.0 447.192596 250914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121276 PEPMASS=431.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-2,2-bis(3-methylphenyl)-2-hydro xyacetamide CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C(O)(c2cccc(C)c2)c2cccc(C)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29)/b27-16+ INCHIAUX=ZTKJKRCYUUVUKS-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121276 SCANS=18841 50.658581 4385.0 53.039219 15549.0 55.018372 4580.0 65.038986 80403.0 66.0467 5848.0 67.054604 23391.0 69.033592 3915.0 70.029114 5767.0 77.031738 3764.0 78.046692 8784.0 79.054543 127552.0 81.028664 7371.0 81.033791 112073.0 81.070236 51445.0 82.041206 3300.0 85.028816 3890.0 90.034531 4370.0 91.054367 270003.0 92.049843 4615.0 92.062103 19089.0 92.377899 5683.0 93.03363 16632.0 93.069977 26337.0 94.02887 4243.0 94.041656 30813.0 95.04924 48791.0 96.057182 64526.0 103.05397 4820.0 104.04924 4412.0 104.286629 4276.0 105.044609 4860.0 105.069946 61383.0 106.040833 3838.0 106.065262 25218.0 107.049149 15245.0 107.072662 15297.0 108.057007 27224.0 109.028801 27048.0 109.064857 106048.0 110.036583 14139.0 111.044006 15527.0 111.080429 19164.0 113.023354 5182.0 113.059753 15885.0 115.054359 64443.0 116.049553 5769.0 117.057121 8161.0 118.065109 836123.0 119.049057 22614.0 119.060699 14980.0 119.072884 5951.0 120.044357 18115.0 120.081139 13006.0 121.029114 13952.0 121.065018 6582.0 122.036247 68182.0 122.060097 22244.0 123.04377 17116.0 124.051888 126274.0 124.075073 4141.0 125.059608 45384.0 128.047623 20920.0 128.062088 4322.0 129.070023 27704.0 130.065399 5774.0 131.073441 5965.0 133.039505 8847.0 134.059998 58028.0 135.054993 4348.0 136.039139 15095.0 136.075851 23318.0 136.211609 4624.0 137.0233 40762.0 137.047592 45604.0 137.058838 6167.0 138.067261 28017.0 139.03981 7925.0 139.075378 127173.0 141.017975 14537.0 141.069565 5343.0 145.039795 9147.0 146.04805 27290.0 146.059982 459121.0 147.055344 18702.0 148.039322 19800.0 148.051132 5036.0 148.063797 5641.0 148.075775 23156.0 149.071365 8660.0 150.055023 71559.0 151.038895 45647.0 151.050446 7867.0 152.046875 196723.0 152.059875 6593.0 152.070816 18057.0 153.054764 28554.0 153.069931 63289.0 154.062546 77536.0 155.085663 21298.0 156.042496 26226.0 159.091614 5141.0 162.055054 20846.0 163.050079 70036.0 164.034409 7157.0 164.070755 58946.0 165.069839 720344.0 166.050095 15451.0 166.076553 56480.0 167.057831 6825.0 167.071671 5390.0 167.085434 94093.0 169.085648 34172.0 171.053757 4937.0 175.050217 14215.0 176.058014 43183.0 177.069305 4627.0 178.052216 26915.0 178.077408 265137.0 179.045532 88835.0 179.066925 5339.0 179.085419 407321.0 180.06723 145958.0 180.093292 1395645.0 181.072205 4923.0 181.086487 13341.0 181.101212 41604.0 184.037048 26546.0 185.081024 7558.0 191.085709 25209.0 192.077362 13805.0 192.095337 95637.0 193.088226 166483.0 193.102173 140103.0 194.065338 13496.0 194.080307 62433.0 194.097031 71543.0 194.110977 30123.0 195.064926 81350.0 195.08873 248048.0 195.116882 883373.0 196.076965 8538.0 196.096786 172512.0 203.072891 30104.0 204.081253 9207.0 206.059982 592585.0 206.096375 22111.0 207.069336 8903.0 207.10376 68648.0 207.119446 32995.0 208.112045 837383.0 209.093033 54973.0 210.127579 655263.0 217.0896 7079.0 218.096283 38684.0 219.080261 6346.0 220.075607 91865.0 220.11232 21271.0 221.083466 685405.0 221.121964 18014.0 222.091385 69467.0 223.10022 34685.0 223.91597 3708.0 224.107422 5293.0 225.101807 4011.0 234.090897 30614.0 235.123413 11608.0 236.106796 1134887.0 237.08844 6415.0 237.114914 183123.0 238.086853 21683.0 238.122681 115808.0 239.094421 23717.0 240.100342 5073.0 253.103348 8883.0 254.117523 50318.0 263.117889 7234.0 265.098694 5907.0 266.081055 16722.0 266.979797 3594.0 267.114838 6277.0 271.134674 8696.0 281.092224 9239.0 282.109131 30940.0 284.128876 23085.0 296.130341 4869.0 297.133698 21368.0 299.133789 24237.0 300.139435 4847.0 310.122986 15740.0 311.133606 15545.0 312.138092 16906.0 313.10788 6989.0 314.152832 21797.0 324.135529 5623.0 326.115021 5248.0 326.155884 4512.0 327.122498 8007.0 328.132782 9067.0 330.1492 13759.0 339.135345 20892.0 340.134827 15998.0 341.170624 4708.0 342.146942 27971.0 345.159973 5008.0 354.145447 6052.0 356.126495 9222.0 357.167969 17972.0 358.1427 17466.0 359.17038 5951.0 372.157532 9049.0 373.159454 7178.0 374.18866 3848.0 386.175385 20372.0 387.180573 4853.0 388.187592 15958.0 403.201111 1093542.0 414.169403 20152.0 431.196014 2473413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121277 PEPMASS=895.392 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-2,2-bis(3-methylphenyl)-2-hydro xyacetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C(O)(c2cccc(C)c2)c2cccc(C)c2)cc(OC)c1OC INCHI=InChI=1S/C26H28N2O5/c1-17-8-6-10-20(12-17)26(30,21-11-7-9-18(2)13-21)25(29)28-27-16-19-14-22(31-3)24(33-5)23(15-19)32-4/h6-16,30H,1-5H3,(H,28,29)/b27-16+ INCHIAUX=ZTKJKRCYUUVUKS-JVWAILMASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121277 SCANS=18842 63.237709 4257.0 66.760033 4903.0 77.755852 4559.0 119.025032 58361.0 119.050049 24394.0 121.029457 6078.0 136.01651 115663.0 139.040756 6542.0 147.020111 267098.0 148.004593 33771.0 148.027939 76129.0 149.035736 127975.0 151.00383 7704.0 151.039658 13812.0 163.014648 7826.0 163.028046 22433.0 164.022858 228678.0 178.038223 162127.0 179.046341 740789.0 193.061996 304512.0 193.23558 5016.0 194.069748 780468.0 209.093201 348098.0 211.077179 6207.0 211.111877 32350.0 338.449158 5582.0 444.392456 4124.0 447.192963 1441130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121278 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4'-Dihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,16,18H INCHIAUX=GPGOCTLAUAHUQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121278 SCANS=18843 52.914589 2958.0 53.039051 42625.0 55.01825 7530.0 62.986511 3257.0 65.038918 45047.0 75.630013 2890.0 77.038979 6774.0 79.054573 36440.0 81.033661 13455.0 89.038544 12381.0 92.371033 3909.0 93.033577 19686.0 95.049217 41726.0 98.036278 3391.0 103.054657 5236.0 105.033432 608683.0 107.049049 61174.0 111.043938 19683.0 115.0541 16362.0 121.028351 1793725.0 128.061935 40496.0 129.069824 23618.0 131.049301 21419.0 133.028305 640545.0 134.036423 5676.0 135.043518 23750.0 137.506256 3149.0 141.070023 13632.0 143.085419 42748.0 145.064011 3531.0 149.022705 23731.0 151.038818 127898.0 152.061722 59569.0 153.069763 271066.0 154.077759 13086.0 155.085358 19199.0 157.064728 38529.0 161.023132 6228.0 162.031158 4307.0 165.069672 120955.0 168.056061 4350.0 169.065048 16424.0 171.080215 110942.0 181.064575 597445.0 182.072617 23871.0 183.080307 4330.0 184.051224 19136.0 185.059662 21496.0 193.064972 6993.0 197.059067 31515.0 198.066971 4114.0 199.075226 256890.0 209.059052 210337.0 210.068161 7703.0 211.07518 13040.0 213.052902 3677.0 226.062241 93821.0 227.069977 124227.0 237.054108 93307.0 254.015076 3967.0 254.054199 21894.0 255.064743 7007809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121279 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12 INCHI=InChI=1S/C15H10O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,16,18H INCHIAUX=GPGOCTLAUAHUQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121279 SCANS=18844 65.151787 2511.0 73.95652 3477.0 82.401962 2589.0 89.270531 2440.0 91.018547 5264.0 93.034431 15075.0 95.050171 44709.0 105.034317 4332.0 108.02153 6183.0 108.99054 5729.0 116.92807 4529.0 118.660751 3272.0 121.029388 132777.0 123.045067 438775.0 132.021469 19455.0 133.029465 159730.0 141.07103 4464.0 153.071091 4916.0 166.99147 4843.0 167.04953 19362.0 169.065567 68602.0 176.738525 2582.0 179.050415 3100.0 180.058243 16876.0 181.065598 15373.0 183.044922 6323.0 195.044968 108025.0 196.052078 64865.0 197.060654 3390713.0 197.250076 4035.0 204.989822 11380.0 208.052399 33269.0 209.06102 66917.0 209.805374 3934.0 224.046783 42759.0 225.055557 320843.0 232.984131 5966.0 253.050308 482364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121280 PEPMASS=356.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(3-methoxyphenyl)methyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(9-13)10-19-16(22)11-25-18-20-15-8-3-2-7-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WUNZCTDLPIEOQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121280 SCANS=18845 53.039108 15980.0 65.038979 12308.0 78.046677 6679.0 81.966759 3144.0 82.392067 3108.0 91.054291 136360.0 95.04908 5513.0 104.049377 20175.0 105.033577 17846.0 106.041344 12053.0 109.064842 17833.0 121.064697 1209587.0 132.044327 2189991.0 137.059769 4706.0 138.091248 306013.0 145.040146 5433.0 150.054825 510868.0 162.000732 19936.0 177.588608 2696.0 191.027084 480485.0 212.355026 3342.0 219.022003 1791819.0 224.04541 3160.0 274.752838 3071.0 356.105377 77092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121281 PEPMASS=354.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(3-methoxyphenyl)methyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(9-13)10-19-16(22)11-25-18-20-15-8-3-2-7-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WUNZCTDLPIEOQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121281 SCANS=18846 50.035198 2263.0 51.264858 2114.0 54.60503 2565.0 57.97522 18177.0 73.964729 2344.0 74.632118 2448.0 90.096413 2250.0 124.187653 2816.0 145.04097 31857.0 159.043228 3304.0 161.03537 3978.0 161.071716 10081.0 172.051697 3408.0 177.01297 24551.0 189.012726 8836.0 190.036743 3013.0 191.028748 23212.0 217.007339 3312.0 249.066818 3459.0 249.89949 2419.0 264.0784 4704.0 265.085907 14443.0 280.109314 199958.0 326.524048 2749.0 354.092773 44647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121282 PEPMASS=378.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(3-methoxyphenyl)methyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(CN=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-6-4-5-12(9-13)10-19-16(22)11-25-18-20-15-8-3-2-7-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=WUNZCTDLPIEOQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121282 SCANS=18847 61.06414 2560.0 73.934357 2558.0 77.642403 2530.0 92.354469 3196.0 100.149422 2799.0 108.01284 2455.0 112.989464 2083.0 118.370071 2746.0 121.064819 3546.0 125.593857 2297.0 157.931793 3569.0 195.595505 2610.0 215.02565 4067.0 232.039017 3559.0 241.003632 183480.0 304.104309 4240.0 378.087555 2329007.0 379.985229 2850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121283 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Diosmetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O INCHI=InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 INCHIAUX=MBNGWHIJMBWFHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121283 SCANS=18848 50.39901 2958.0 63.023491 130695.0 65.002724 59260.0 83.008141 4362.0 83.01355 112976.0 95.013489 7395.0 95.385727 2930.0 96.145309 2776.0 96.949829 3309.0 99.374603 3104.0 107.013649 229651.0 108.021347 3672.0 110.000397 3775.0 123.008362 21813.0 125.023773 4419.0 132.021378 31437.0 133.029419 60145.0 134.037201 137610.0 135.008743 7480.0 146.036789 14886.0 147.008667 4294.0 148.016312 62104.0 149.023926 6397.0 149.996017 51752.0 151.003433 342286.0 157.030121 3702.0 158.037201 5735.0 159.044754 4164.0 163.00383 4668.0 169.014252 50712.0 170.037766 4500.0 171.04483 7142.0 172.052673 15663.0 174.031708 17937.0 183.044617 52409.0 184.053406 12170.0 186.032608 4649.0 187.040009 45223.0 188.046906 33275.0 195.046051 25956.0 198.029572 3187.0 199.03949 49489.0 200.047592 77013.0 211.017548 5902.0 211.039993 144291.0 211.175186 5502.0 212.047974 35031.0 213.018707 6442.0 214.027039 14804.0 215.034988 13757.0 216.042114 16855.0 227.034927 246210.0 228.043045 38718.0 232.036011 4092.0 238.026794 4368.0 239.03511 60704.0 240.041412 5842.0 241.014572 4255.0 243.027695 3197.0 255.029861 169157.0 256.037598 638734.0 267.029144 19904.0 283.024658 109137.0 284.032471 6002321.0 285.108124 4090.0 298.043274 6192.0 299.055847 3373743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121284 PEPMASS=301.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Diosmetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O INCHI=InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 INCHIAUX=MBNGWHIJMBWFHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121284 SCANS=18849 53.930939 3006.0 60.534599 3678.0 68.997223 3500.0 74.096527 3993.0 75.784561 3197.0 82.402092 3701.0 149.059677 29040.0 153.017838 94955.0 201.054108 5158.0 202.060898 4276.0 213.055618 7461.0 229.024628 6732.0 229.049194 135079.0 230.058075 7600.0 245.078323 3994.0 246.353607 3995.0 255.100372 3791.0 257.043365 75437.0 258.051697 4799890.0 269.045105 6606.0 286.046478 6796438.0 301.069855 6856023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121285 PEPMASS=599.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Diosmetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O INCHI=InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 INCHIAUX=MBNGWHIJMBWFHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121285 SCANS=18850 82.401382 2681.0 136.212509 3224.0 143.66333 2954.0 157.972504 3234.0 166.29953 2440.0 215.772812 2646.0 227.037155 2791.0 284.032257 94182.0 299.055786 64192.0 354.676147 2912.0 362.020264 2998.0 520.510254 2879.0 545.987976 3054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121286 PEPMASS=395.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000386970 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O INCHI=InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3 INCHIAUX=JGZOXTSCOZGQNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121286 SCANS=18851 65.039299 20310.0 67.05455 3860.0 68.997391 42093.0 77.039009 6802.0 78.046883 22401.0 78.114937 4360.0 79.05455 8165.0 80.026062 5628.0 89.038727 77237.0 90.046501 27509.0 91.054741 8739.0 93.03344 5242.0 95.012901 7837.0 95.049332 39057.0 102.04644 56821.0 103.054108 8747.0 104.273613 4349.0 105.033821 26128.0 107.048737 36267.0 108.020569 21041.0 109.028793 9027.0 109.693039 4639.0 112.384209 4027.0 117.033867 28786.0 118.041183 139031.0 119.049561 17414.0 120.020737 5258.0 121.028473 45902.0 123.044319 9711.0 124.429497 4179.0 133.027954 32807.0 134.036194 45165.0 135.043945 213028.0 136.015488 63965.0 137.023483 27593.0 145.028275 96308.0 145.040085 3524.0 145.85144 5220.0 146.036133 78228.0 147.043961 70405.0 148.01561 17903.0 149.02327 168188.0 150.031097 239062.0 151.038895 345396.0 152.046814 23527.0 153.069717 8249.0 157.06514 4760.0 161.023346 55422.0 162.03096 77234.0 163.039017 86145.0 164.010422 336468.0 164.04657 394203.0 165.018188 574804.0 165.06955 62563.0 169.065369 4876.0 171.043076 5112.0 173.023361 71749.0 176.010422 25279.0 177.018234 309567.0 178.02597 2288450.0 179.033752 3063305.0 180.042282 6723.0 181.065063 33724.0 184.051819 24832.0 185.059433 8519.0 189.018143 152373.0 189.052887 7717.0 191.033676 152405.0 191.19725 3823.0 192.041321 319141.0 193.013199 177958.0 193.065048 38899.0 195.044327 8411.0 197.059952 19960.0 199.038544 21998.0 201.019669 4529.0 207.0271 9316.0 208.036224 341758.0 209.040527 7519.0 209.06189 39536.0 210.067093 14902.0 211.038269 8807.0 212.047333 31495.0 213.018082 5012.0 213.055695 27071.0 215.07016 39558.0 220.05246 14249.0 221.059769 99187.0 222.067978 5951.0 223.038864 24663.0 225.054291 32387.0 225.090317 8877.0 226.061462 57911.0 227.032394 7971.0 236.04715 32763.0 237.054565 148530.0 238.062317 95708.0 239.033997 48548.0 240.041183 59849.0 241.049423 29544.0 242.055832 7960.0 249.054459 61189.0 249.081665 6003.0 250.06192 5109.0 251.032974 40240.0 253.049362 125895.0 253.083923 20690.0 254.026199 5777.0 254.056763 92552.0 264.039673 35927.0 265.04953 184337.0 265.081696 12146.0 266.056946 46305.0 267.028076 17974.0 267.061584 5080.0 268.035004 36420.0 269.044128 36149.0 269.079376 23483.0 270.052216 5483.0 277.049988 5310.0 277.084198 4520.0 279.028687 15165.0 279.063385 5751.0 281.044098 217912.0 281.077881 10941.0 282.015594 9231.0 282.051666 251007.0 292.035553 7126.0 293.005585 6287.0 293.043976 167574.0 293.078033 7331.0 294.052032 161122.0 296.030182 9338.0 297.037506 18665.0 297.075165 32937.0 304.039215 5538.0 305.041931 6398.0 305.078125 6980.0 306.052032 5025.0 309.037598 52128.0 309.075043 101121.0 310.04657 916393.0 318.054718 5923.0 321.038666 265626.0 321.074005 10637.0 323.090424 5113.0 325.067383 30646.0 331.059845 5645.0 333.075928 34721.0 337.033356 284279.0 337.070923 17903.0 338.041443 1646783.0 343.112427 4391.0 349.065277 4348.0 351.046844 15853.0 351.089172 29377.0 353.065033 5909005.0 361.070251 8212.0 379.077606 26449.0 395.072174 2326866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121287 PEPMASS=417.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SMR000386970 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O INCHI=InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3 INCHIAUX=JGZOXTSCOZGQNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121287 SCANS=18852 61.70771 2089.0 73.136162 2321.0 118.63382 3428.0 142.377136 2413.0 178.02536 4171.0 220.678055 3162.0 417.05722 226761.0 420.435699 2542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121288 PEPMASS=402.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Myriocin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O INCHI=InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 INCHIAUX=ZZIKIHCNFWXKDY-GNTQXERDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121288 SCANS=18853 53.002701 4366.0 53.039009 5245.0 54.034279 6770.0 55.018219 3412.0 55.054749 22442.0 56.050098 19461.0 57.034061 3828.0 57.070351 60144.0 57.425308 2495.0 58.029221 76540.0 60.044861 141748.0 60.474129 2437.0 60.533569 2980.0 65.039124 2799.0 67.054604 83749.0 68.049911 4825.0 69.070297 26265.0 70.065483 10999.0 71.049599 3717.0 72.044746 343560.0 74.62249 3249.0 79.054527 82513.0 80.049721 20649.0 81.033707 4435.0 81.070107 77708.0 82.065308 16242.0 83.012894 13500.0 83.049156 12246.0 83.085838 5258.0 84.04467 5878.0 84.081062 10698.0 85.101387 95085.0 86.06028 14560.0 88.039619 6260.0 90.055122 53303.0 91.054283 57515.0 92.370911 4634.0 93.07 73919.0 94.065086 33408.0 95.0495 6147.0 95.073624 2881.0 95.085587 59439.0 96.044647 3095.0 96.081169 11763.0 97.064713 34402.0 97.100883 4927.0 98.060013 22054.0 100.039253 23599.0 101.023232 4455.0 104.034149 144818.0 105.069839 36554.0 106.064934 6310.0 107.049271 3679.0 107.085419 21975.0 108.044312 5166.0 108.080917 18432.0 109.101196 17252.0 110.060333 6353.0 111.079987 5259.0 112.039482 3155.0 112.372963 2513.0 112.679031 2849.0 113.096077 44679.0 117.069839 15968.0 118.049667 6499.0 119.085716 25796.0 120.080711 6600.0 121.101044 48142.0 123.043999 3138.0 124.075798 4329.0 126.055031 4832.0 129.069717 4301.0 131.085754 14952.0 133.090652 2757.0 133.101242 18461.0 134.044952 3236.0 135.117233 12250.0 145.101532 11343.0 146.096878 3107.0 147.117218 11029.0 155.142929 2768.0 157.100952 5777.0 157.959991 3251.0 231.210922 15058.0 231.677155 3037.0 241.214096 3539.0 249.222092 5625.0 266.248718 3695.0 267.231934 58261.0 290.247162 12289.0 292.262878 3635.0 302.248352 10518.0 304.264343 19995.0 318.243134 4839.0 320.256836 41940.0 322.272919 28110.0 336.253448 11580.0 338.268127 40222.0 348.251678 5626.0 349.235016 4424.0 356.279816 33295.0 366.262238 21512.0 384.273987 265906.0 402.284454 834547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121289 PEPMASS=400.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Myriocin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O INCHI=InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 INCHIAUX=ZZIKIHCNFWXKDY-GNTQXERDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121289 SCANS=18854 58.005539 3652.0 59.17469 2270.0 64.641731 2274.0 66.745041 3316.0 68.863892 3058.0 69.281227 2349.0 72.008881 65485.0 74.024544 57751.0 86.024658 294270.0 104.035423 329449.0 127.112617 5009.0 190.524139 2638.0 208.043579 2449.0 214.307037 2957.0 250.403824 2291.0 295.22818 14185.0 334.239227 45259.0 352.249634 10034.0 370.259521 4206.0 373.639221 2669.0 381.825165 3911.0 400.270844 239336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121290 PEPMASS=424.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Myriocin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O INCHI=InChI=1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1 INCHIAUX=ZZIKIHCNFWXKDY-GNTQXERDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121290 SCANS=18855 50.461521 2400.0 51.676579 2256.0 64.012154 2752.0 66.73497 3277.0 67.224777 2514.0 99.454437 2522.0 106.592369 2634.0 107.34256 2414.0 110.021057 10077.0 126.359619 2726.0 203.079636 2995.0 289.212189 18228.0 319.223938 269331.0 344.255981 14489.0 380.276703 5039.0 406.256195 46016.0 424.266693 355171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121291 PEPMASS=295.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aspartame CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccccc1)N=C(O)C(N)CC(=O)O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121291 SCANS=18856 57.070339 4584.0 58.065521 4916.0 66.748016 4541.0 67.054527 5699.0 70.029053 92005.0 73.855766 3065.0 74.217461 3458.0 79.054733 4270.0 81.069977 19928.0 82.404587 2990.0 84.081039 17683.0 85.064949 11440.0 88.039413 630151.0 91.054237 453989.0 93.069939 15871.0 98.02388 28982.0 99.007584 15546.0 99.043922 14311.0 102.091293 5191.0 103.054123 116784.0 114.564972 16795.0 116.251328 3210.0 118.064468 3882.0 119.072952 19042.0 120.080658 3567500.0 121.064568 309978.0 123.116707 20897.0 129.069534 21513.0 130.064972 266777.0 131.049011 107058.0 135.080002 23717.0 136.218369 4313.0 141.285172 2958.0 143.094284 21259.0 144.080582 82594.0 145.049561 12969.0 145.064346 14976.0 147.091202 47899.0 148.076233 4625.0 154.064896 12555.0 157.064209 66494.0 158.05983 5231.0 159.064575 4213.0 163.074936 65375.0 172.075363 177022.0 173.059311 4648.0 175.086365 395865.0 176.069901 18481.0 180.101608 1029886.0 182.059769 132605.0 183.066406 4650.0 184.13295 4338.0 189.102051 18938.0 190.085983 80494.0 190.125229 4590.0 190.457504 4030.0 193.138092 5498.0 200.070374 347231.0 202.107132 23454.0 203.080627 4675.0 216.123016 11622.0 217.09726 67212.0 218.081116 34971.0 223.487411 18337.0 223.821777 14281.0 228.065552 24109.0 235.107224 937829.0 245.091507 140010.0 246.076279 4730.0 249.122955 5943.0 250.15416 4799.0 254.69751 3173.0 260.091309 317160.0 261.497345 4457.0 263.102386 84512.0 277.117676 186004.0 278.10083 16958.0 294.861572 4478.0 295.128143 352645.0 302.198456 4478.0 319.961456 3803.0 345.234375 3925.0 371.723297 3373.0 372.230255 3019.0 496.401123 2957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121292 PEPMASS=293.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Aspartame CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccccc1)N=C(O)C(N)CC(=O)O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121292 SCANS=18857 55.175301 2564.0 59.013409 8986.0 66.962708 2206.0 70.029503 129789.0 70.033737 5031.0 73.525932 2143.0 81.021797 74356.0 81.045563 24111.0 82.017014 11680.0 82.029587 5639.0 82.420914 3157.0 86.024773 4526.0 87.056122 11335.0 95.025124 13855.0 96.0093 18859.0 97.017303 2849.0 97.040688 156223.0 98.024597 37867.0 99.056503 16187.0 109.017143 16466.0 111.019974 5680.0 113.035583 25573.0 116.050697 16412.0 117.035004 2580.0 118.066147 54595.0 118.68338 2994.0 124.027863 14925.0 125.035812 19038.0 126.043793 10152.0 146.061279 114608.0 147.04512 3674.0 156.08226 5251.0 157.076645 19189.0 158.070389 2886.0 172.077362 10583.0 173.108582 16317.0 174.05571 41192.0 174.092682 4843.0 175.087463 11013.0 187.089157 3245.0 188.071381 3058.0 189.103638 14513.0 199.088043 5463.0 200.071823 340375.0 201.067551 22443.0 217.098389 160413.0 231.077606 9195.0 243.078568 19353.0 261.088257 367836.0 273.087677 2824.0 275.103882 45443.0 293.114716 93494.0 303.248718 2685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121293 PEPMASS=277.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aspartame CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccccc1)N=C(O)C(N)CC(=O)O INCHI=InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18) INCHIAUX=IAOZJIPTCAWIRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121293 SCANS=18858 55.934811 2467.0 56.689461 2185.0 60.540291 2265.0 66.744499 2740.0 70.029099 273253.0 91.054314 427092.0 92.342293 2526.0 92.379822 2774.0 103.054138 120346.0 103.061943 4363.0 104.049301 4788.0 115.053802 2942.0 117.069901 9258.0 118.065117 22679.0 119.048988 3846.0 120.080681 106022.0 121.064697 176724.0 128.06192 4019.0 129.069733 54974.0 130.06488 28062.0 131.049072 28449.0 135.080154 12738.0 136.214081 2937.0 144.080475 29580.0 145.064911 19138.0 146.060089 34048.0 146.096329 20597.0 147.091278 36741.0 154.06485 35831.0 157.064407 39821.0 157.076935 3018.0 158.059998 3040.0 160.074799 2854.0 163.075134 26083.0 171.091461 3135.0 172.075516 105336.0 175.086426 139324.0 180.101883 9549.0 182.059952 105121.0 189.101883 67211.0 200.070343 256030.0 203.081421 15487.0 206.681152 2545.0 217.072983 4010.0 217.096878 120747.0 228.065567 26926.0 235.107437 94898.0 242.213745 2736.0 245.091644 117477.0 260.091034 86239.0 277.117859 13931.0 277.180145 2677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121294 PEPMASS=229.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-methyl-3,10-dihydrobenzo[g]pteridine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2nc(=O)nc(O)c-2nc2ccccc21 INCHI=InChI=1S/C11H8N4O2/c1-15-7-5-3-2-4-6(7)12-8-9(15)13-11(17)14-10(8)16/h2-5H,1H3,(H,14,16,17) INCHIAUX=XJMWKAJCIMJIJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121294 SCANS=18859 75.890297 2833.0 77.03437 3352.0 77.038948 5389.0 82.410019 4299.0 84.959892 3431.0 90.033791 28126.0 90.466621 4184.0 92.394173 3569.0 104.049469 134335.0 104.301003 4029.0 106.06514 6843.0 112.112083 15808.0 116.049377 89564.0 117.044746 199923.0 117.057243 77477.0 118.052589 17812.0 129.044922 81060.0 131.060455 984065.0 133.075851 7513.0 134.060043 61890.0 135.055313 21759.0 143.047806 186934.0 143.060043 17302.0 147.055206 251463.0 156.056717 30039.0 157.062592 23042.0 158.071335 6427068.0 159.055862 8152.0 172.050232 22742.0 174.065811 4746.0 176.08226 20747.0 185.08194 36266.0 186.066193 1739825.0 187.074203 14332.0 229.07196 5282307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121295 PEPMASS=251.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-methyl-3,10-dihydrobenzo[g]pteridine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2nc(=O)nc(O)c-2nc2ccccc21 INCHI=InChI=1S/C11H8N4O2/c1-15-7-5-3-2-4-6(7)12-8-9(15)13-11(17)14-10(8)16/h2-5H,1H3,(H,14,16,17) INCHIAUX=XJMWKAJCIMJIJK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121295 SCANS=18860 52.34972 2135.0 59.04969 2336.0 59.259171 1945.0 66.88121 2125.0 84.959877 2431.0 98.984329 15933.0 121.79924 2099.0 147.030563 2218.0 157.993591 2393.0 200.648331 2520.0 251.053833 306029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121296 PEPMASS=445.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxa mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1OC INCHI=InChI=1S/C27H28N2O4/c1-18-22(13-14-28-27(30)20-9-12-25(31-2)26(15-20)32-3)23-16-21(10-11-24(23)29-18)33-17-19-7-5-4-6-8-19/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30) INCHIAUX=XWUKFYMUYRYSCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121296 SCANS=18861 50.015678 3528.0 50.16238 3572.0 51.023491 8041.0 53.03907 80612.0 55.018398 7785.0 65.038963 51587.0 66.046753 70222.0 67.054703 3790.0 67.113068 3448.0 68.025787 3546.0 68.997566 26062.0 69.033707 22070.0 75.044228 4276.0 77.038841 21126.0 79.018112 6077.0 79.054443 226137.0 81.033783 16230.0 81.070122 49049.0 82.041573 16738.0 83.049072 4800.0 91.054268 731540.0 92.025543 15496.0 93.033234 5643.0 94.041321 138665.0 94.048012 6154.0 95.012444 4238.0 95.049026 34921.0 97.028519 5874.0 98.036133 31541.0 100.565224 3340.0 103.054047 36793.0 105.033203 24204.0 105.044632 7446.0 107.012756 5417.0 107.048691 23513.0 108.721153 3248.0 109.028381 47692.0 109.064667 136625.0 110.035622 3687.0 111.007591 19944.0 115.053833 22717.0 117.069733 156323.0 121.028557 26704.0 122.036003 174626.0 122.045952 6242.0 126.031059 92119.0 129.069305 4006.0 130.065109 13141.0 132.08078 3840.0 135.043564 6479.0 137.023148 7160.0 137.230896 3332.0 139.075272 6340.0 141.054428 28587.0 141.06813 7303.0 144.057343 14377.0 144.080627 50069.0 145.064651 17241.0 145.08847 126879.0 146.059814 35562.0 146.096146 5484.0 147.067322 6802.0 148.075485 3447.0 154.025818 21508.0 155.070129 134869.0 156.080734 4792.0 158.096817 4199.0 159.068024 25618.0 160.075516 133139.0 162.090805 4855.0 165.054352 3653681.0 166.057663 12154.0 169.064178 13929.0 171.067963 5054.0 172.075531 108126.0 173.083221 666994.0 174.090881 164435.0 182.082443 11065.0 186.091095 91790.0 192.06485 6608.0 207.1026 3425.0 208.0961 129551.0 208.116486 5506.0 217.096741 128349.0 231.103745 3797.0 234.090546 22170.0 236.142303 18287.0 238.121429 4071.0 248.106613 21449.0 249.113922 48821.0 255.101349 36933.0 264.137695 1560727.0 307.143036 6744.0 331.415833 3234.0 338.221405 4220.0 410.175537 3405.0 427.198303 14646.0 428.185333 62398.0 445.144867 6066.0 445.210999 147025.0 450.471405 3722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121297 PEPMASS=467.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxa mide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1OC INCHI=InChI=1S/C27H28N2O4/c1-18-22(13-14-28-27(30)20-9-12-25(31-2)26(15-20)32-3)23-16-21(10-11-24(23)29-18)33-17-19-7-5-4-6-8-19/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30) INCHIAUX=XWUKFYMUYRYSCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121297 SCANS=18862 64.977592 6590.0 82.185471 3833.0 87.531754 3055.0 118.661133 3547.0 182.057343 1345275.0 183.065994 4645.0 195.064987 8029.0 196.072617 6581.0 211.084427 5830.0 215.055176 4263.0 216.063232 39908.0 361.11496 8422.0 375.131256 19781.0 376.138367 4556548.0 386.826508 4174.0 452.169922 6569.0 467.193146 7377924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121298 PEPMASS=443.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxa mide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1OC INCHI=InChI=1S/C27H28N2O4/c1-18-22(13-14-28-27(30)20-9-12-25(31-2)26(15-20)32-3)23-16-21(10-11-24(23)29-18)33-17-19-7-5-4-6-8-19/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30) INCHIAUX=XWUKFYMUYRYSCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121298 SCANS=18863 66.763771 2926.0 68.995392 106849.0 69.890343 2914.0 102.956863 31530.0 108.021553 4775.0 112.985489 121374.0 117.035027 4151.0 120.044853 4386.0 123.008919 3369.0 144.045273 131161.0 145.053055 26327.0 151.02742 4091.0 157.052216 5009.0 158.060883 735268.0 158.980133 3078.0 159.068939 35693.0 161.047928 10396.0 162.055466 3698.0 163.02681 22996.0 164.034637 11230.0 170.944183 3814.0 171.068542 21047.0 173.047882 60738.0 174.055603 5658.0 178.050812 26103.0 180.066147 17276.0 186.080002 5458.0 188.034668 31520.0 190.051285 4265.0 191.057983 14587.0 238.931747 13740.0 262.121979 3037.0 316.335876 3008.0 322.093384 3819.0 352.1427 1818963.0 430.483582 3419.0 442.988281 4630.0 443.129272 5761.0 443.197632 120738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121299 PEPMASS=489.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxa mide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1OC INCHI=InChI=1S/C27H28N2O4/c1-18-22(13-14-28-27(30)20-9-12-25(31-2)26(15-20)32-3)23-16-21(10-11-24(23)29-18)33-17-19-7-5-4-6-8-19/h4-12,15-16,29H,13-14,17H2,1-3H3,(H,28,30) INCHIAUX=XWUKFYMUYRYSCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121299 SCANS=18864 50.27216 2438.0 66.76001 2922.0 72.742027 2494.0 79.988968 2503.0 90.673576 2492.0 92.995483 2671.0 120.961761 11976.0 121.260963 3102.0 144.04541 26666.0 145.052994 2677.0 148.956406 38570.0 158.06105 133535.0 159.068649 9938.0 162.054581 3197.0 171.069839 4497.0 173.048187 14489.0 177.771637 2953.0 178.051102 4486.0 180.067474 3907.0 188.0354 5279.0 216.943268 3655.0 281.15329 3461.0 284.931091 17699.0 288.557648 3010.0 352.142731 445510.0 443.197235 165044.0 443.266357 5838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121300 PEPMASS=313.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[(3,5-dimethoxyphenyl)(3-hydroxy-5-methylpyrazol-4-yl)methyl]methane-1,1-dicar bonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(c2c(O)n[nH]c2C)C(C#N)C#N)c1 INCHI=InChI=1S/C16H16N4O3/c1-9-14(16(21)20-19-9)15(11(7-17)8-18)10-4-12(22-2)6-13(5-10)23-3/h4-6,11,15H,1-3H3,(H2,19,20,21) INCHIAUX=SBVSOAVADOBQRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121300 SCANS=18865 52.270329 2831.0 52.336979 2671.0 54.729889 2658.0 57.045021 6709.0 61.812019 2420.0 71.021301 3040.0 74.008301 2921.0 75.043854 5555.0 81.383263 2690.0 84.044662 5570.0 84.959671 14184.0 91.054367 43730.0 92.36869 2979.0 99.05526 44359.0 105.070107 3570.0 109.064293 3920.0 111.055222 41370.0 115.054047 2798.0 118.106842 2881.0 124.050613 17861.0 126.066147 4571.0 127.794701 2753.0 130.700363 2548.0 133.064163 3919.0 137.059845 40235.0 139.075592 3373.0 140.216354 3666.0 145.052429 2796.0 145.064255 15338.0 145.076004 3383.0 147.08017 5901.0 148.0513 14604.0 149.022964 12185.0 149.044556 2691.0 150.066132 5465.0 155.059387 5703.0 157.039276 22695.0 157.05249 16772.0 160.075592 20582.0 161.058594 5121.0 161.083633 4179.0 163.075348 4581.0 164.070557 18215.0 170.060074 5095.0 172.062653 117205.0 172.076111 60096.0 173.070496 13712.0 174.092041 4502.0 175.060806 47186.0 175.075348 97290.0 183.05481 3675.0 184.063293 3575.0 185.04657 17795.0 185.071304 11999.0 186.054504 3618.0 187.062408 4952.0 187.088043 21713.0 188.070709 24027.0 189.064178 8576.0 189.09201 11023.0 190.09935 100787.0 191.071243 19572.0 192.911453 4049.0 197.034164 16919.0 199.074677 4731.0 200.054001 19875.0 200.072235 292524.0 201.064774 26715.0 202.08757 42498.0 203.080261 19023.0 204.086258 5404.0 204.10318 12127.0 206.080688 18721.0 209.070816 6034.0 210.06514 12802.0 212.058197 6708.0 212.08139 3960.0 215.061279 20096.0 215.081558 533092.0 216.065201 15323.0 216.089111 11777.0 217.097214 365510.0 218.072327 6378.0 218.094101 67048.0 223.072922 6142.0 224.077118 2981.0 227.082108 5607.0 228.077087 23096.0 229.096191 4716.0 230.080124 119815.0 231.075638 6741.0 231.11322 3545.0 232.083954 73681.0 233.092758 25261.0 237.06427 3387.0 238.061432 17159.0 240.052658 15381.0 240.076889 5478.0 241.091507 3477.0 242.091888 14968.0 243.100281 14927.0 245.09256 3651.0 247.107605 695441.0 248.088211 5728.0 248.115417 104273.0 248.144531 3293.0 248.898956 3480.0 250.059998 4387.0 250.085709 13419.0 252.07428 3043.0 253.086441 14775.0 254.092743 13331.0 255.075531 39070.0 256.072174 10521.0 257.115784 4651.0 258.087494 46904.0 264.077881 3552.0 266.055084 3721.0 267.087555 13561.0 270.089539 4690.0 271.095337 46937.0 273.113037 27283.0 281.106506 19954.0 286.08194 6827.0 286.118469 277609.0 296.102234 63839.0 313.129364 1142282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121301 PEPMASS=335.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[(3,5-dimethoxyphenyl)(3-hydroxy-5-methylpyrazol-4-yl)methyl]methane-1,1-dicar bonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(c2c(O)n[nH]c2C)C(C#N)C#N)c1 INCHI=InChI=1S/C16H16N4O3/c1-9-14(16(21)20-19-9)15(11(7-17)8-18)10-4-12(22-2)6-13(5-10)23-3/h4-6,11,15H,1-3H3,(H2,19,20,21) INCHIAUX=SBVSOAVADOBQRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121301 SCANS=18866 57.560249 2527.0 73.946007 2363.0 74.110092 2206.0 82.392151 2904.0 118.646049 2366.0 141.509613 2129.0 143.915253 2263.0 262.02002 2429.0 269.088196 10279.0 335.110596 200698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121302 PEPMASS=311.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[(3,5-dimethoxyphenyl)(3-hydroxy-5-methylpyrazol-4-yl)methyl]methane-1,1-dicar bonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(c2c(O)n[nH]c2C)C(C#N)C#N)c1 INCHI=InChI=1S/C16H16N4O3/c1-9-14(16(21)20-19-9)15(11(7-17)8-18)10-4-12(22-2)6-13(5-10)23-3/h4-6,11,15H,1-3H3,(H2,19,20,21) INCHIAUX=SBVSOAVADOBQRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121302 SCANS=18867 55.160172 2176.0 65.014107 59030.0 74.227127 2306.0 89.01413 23009.0 95.013603 9942.0 104.288017 3109.0 106.096039 2637.0 118.651199 2771.0 118.966003 14615.0 132.020004 5003.0 146.035095 5253.0 146.960953 123527.0 173.046585 113716.0 174.955719 138503.0 185.391159 2668.0 211.133743 2410.0 223.198135 2693.0 238.062958 2574.0 242.944046 14658.0 281.068604 13300.0 295.082916 3549.0 296.091766 29164.0 310.998352 3685.0 311.114929 242016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121303 PEPMASS=402.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-{N-[2-(2-methylindol-3-yl)ethyl]carbamoyl}phenyl)-2-thienylcarboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1NC(=O)c1cccs1 INCHI=InChI=1S/C23H21N3O2S/c1-15-16(17-7-2-4-9-19(17)25-15)12-13-24-22(27)18-8-3-5-10-20(18)26-23(28)21-11-6-14-29-21/h2-11,14,25H,12-13H2,1H3,(H,24,27)(H,26,28) INCHIAUX=FXBQJKLKNMBCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121303 SCANS=18868 55.15881 2596.0 56.979771 26813.0 59.317108 2742.0 61.987869 3919.0 69.421402 2746.0 82.995911 996445.0 92.372818 2901.0 104.286034 3438.0 109.324966 3099.0 117.045677 14321.0 118.029427 12064.0 118.651604 2681.0 126.986153 13001.0 130.066177 45300.0 132.644592 3037.0 143.610672 2872.0 145.04097 3649.0 157.964539 3355.0 161.035858 2567793.0 164.14772 3269.0 173.108582 20938.0 202.032349 5402.0 206.033798 13636.0 210.908783 6117.0 227.02861 254151.0 245.039337 52532.0 300.114685 19421.0 318.124756 471149.0 402.128387 1647342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121304 PEPMASS=426.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-{N-[2-(2-methylindol-3-yl)ethyl]carbamoyl}phenyl)-2-thienylcarboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1NC(=O)c1cccs1 INCHI=InChI=1S/C23H21N3O2S/c1-15-16(17-7-2-4-9-19(17)25-15)12-13-24-22(27)18-8-3-5-10-20(18)26-23(28)21-11-6-14-29-21/h2-11,14,25H,12-13H2,1H3,(H,24,27)(H,26,28) INCHIAUX=FXBQJKLKNMBCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121304 SCANS=18869 72.656578 3021.0 92.368156 3453.0 93.756577 2969.0 110.3918 3070.0 157.950928 3531.0 158.096527 17625.0 165.011948 7913.0 197.10527 7330.0 198.089203 5738.0 388.162964 3614.0 404.184143 3912.0 408.120483 4264.0 411.113739 6749.0 423.867126 3814.0 426.124329 8226989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121305 PEPMASS=404.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-{N-[2-(2-methylindol-3-yl)ethyl]carbamoyl}phenyl)-2-thienylcarboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1NC(=O)c1cccs1 INCHI=InChI=1S/C23H21N3O2S/c1-15-16(17-7-2-4-9-19(17)25-15)12-13-24-22(27)18-8-3-5-10-20(18)26-23(28)21-11-6-14-29-21/h2-11,14,25H,12-13H2,1H3,(H,24,27)(H,26,28) INCHIAUX=FXBQJKLKNMBCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121305 SCANS=18870 76.649384 3131.0 90.033928 41942.0 104.27742 4518.0 110.989952 638352.0 115.054657 3998.0 117.057243 4010.0 117.069809 17299.0 118.065147 5137.0 118.648216 4555.0 119.742043 3103.0 120.043701 11444.0 120.080742 3994.0 130.065536 17300.0 131.08551 14252.0 141.068771 4709.0 143.072952 173510.0 144.080963 5746.0 146.023697 2335109.0 146.095917 11075.0 147.027344 3307.0 148.076294 3292.0 156.081635 7011.0 157.088333 24747.0 158.096481 5998667.0 160.074951 3751.0 162.091309 24699.0 164.033844 35815.0 172.112473 13547.0 173.107254 15523.0 174.091522 57089.0 175.123016 654982.0 186.12767 14874.0 190.086502 14830.0 192.967377 3652.0 198.091202 7924.0 199.098801 13784.0 200.105881 6732.0 202.086136 5184.0 203.889313 3805.0 204.102249 16775.0 206.822388 4337.0 215.118103 14822.0 216.102158 5533.0 217.107056 7794.0 230.026962 1689532.0 242.062057 5129.0 344.133331 5856.0 386.145416 6479.0 404.145172 14093.0 488.169189 3322.0 601.865051 3443.0 723.343445 3808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121306 PEPMASS=438.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-{N-[2-(2-methylindol-3-yl)ethyl]carbamoyl}phenyl)-2-thienylcarboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1NC(=O)c1cccs1 INCHI=InChI=1S/C23H21N3O2S/c1-15-16(17-7-2-4-9-19(17)25-15)12-13-24-22(27)18-8-3-5-10-20(18)26-23(28)21-11-6-14-29-21/h2-11,14,25H,12-13H2,1H3,(H,24,27)(H,26,28) INCHIAUX=FXBQJKLKNMBCRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121306 SCANS=18871 56.072071 2506.0 73.952728 2916.0 82.394547 2635.0 82.995689 22014.0 136.209167 3194.0 161.035767 74674.0 179.338058 2443.0 208.67009 9480.0 208.692749 4411.0 227.028214 3129.0 252.753876 2425.0 303.256378 2695.0 318.123871 3425.0 364.631775 2502.0 369.684235 2778.0 402.128174 89441.0 417.978058 3628.0 437.974731 4189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121307 PEPMASS=373.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3,5-dimethoxyphenyl)carbonylamino]-3-(3-nitrophenyl)propanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1 INCHI=InChI=1S/C18H18N2O7/c1-26-14-7-12(8-15(9-14)27-2)18(23)19-16(10-17(21)22)11-4-3-5-13(6-11)20(24)25/h3-9,16H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DHIIWFGOKXLNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121307 SCANS=18872 59.013359 55363.0 59.946461 4205.0 66.751587 3804.0 67.883614 3915.0 78.134857 3784.0 82.412003 3876.0 92.39048 4904.0 95.013687 16307.0 104.298012 4091.0 105.022133 4996.0 118.030197 6157.0 121.029846 7434.0 122.025162 7363.0 122.037773 5886.0 128.887054 4426.0 137.060806 52458.0 146.025421 5619.0 146.961258 27209.0 148.041016 22584.0 149.060791 6486.0 149.195175 3578.0 150.161057 4035.0 157.988739 5004.0 166.050842 4175.0 174.956482 9234.0 179.071808 23645.0 180.066711 6200062.0 192.030258 339223.0 209.094864 10399.0 304.914764 7774.0 311.101624 31740.0 327.101685 6631.0 329.114166 184121.0 364.615265 4305.0 368.413788 4630.0 373.104187 5577984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121308 PEPMASS=375.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,5-dimethoxyphenyl)carbonylamino]-3-(3-nitrophenyl)propanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1 INCHI=InChI=1S/C18H18N2O7/c1-26-14-7-12(8-15(9-14)27-2)18(23)19-16(10-17(21)22)11-4-3-5-13(6-11)20(24)25/h3-9,16H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DHIIWFGOKXLNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121308 SCANS=18873 50.463581 2427.0 51.219501 2558.0 53.039028 36377.0 55.01849 3230.0 56.268131 2354.0 62.317421 2631.0 66.046707 5405.0 68.025993 10136.0 72.188423 2566.0 72.815712 2452.0 73.946083 2631.0 73.951088 2765.0 79.018082 10820.0 79.054398 30701.0 81.033592 3846.0 81.069969 5253.0 92.025688 11403.0 92.370781 5203.0 94.041298 18249.0 95.049072 13343.0 105.044533 2855.0 107.012512 9948.0 107.049294 4439.0 109.064621 43200.0 118.553146 2307.0 122.036057 283520.0 124.051826 4046.0 125.05954 63476.0 135.054977 19990.0 137.059418 4598.0 139.075394 14693.0 151.050232 5516.0 155.069992 533551.0 165.054413 1153226.0 180.414673 2902.0 182.081619 13144.0 183.066055 5916.0 268.504547 2580.0 298.069244 3218.0 307.555023 2925.0 315.096985 3713.0 357.106598 5720.0 370.891205 2871.0 375.120148 11934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121309 PEPMASS=747.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3,5-dimethoxyphenyl)carbonylamino]-3-(3-nitrophenyl)propanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1 INCHI=InChI=1S/C18H18N2O7/c1-26-14-7-12(8-15(9-14)27-2)18(23)19-16(10-17(21)22)11-4-3-5-13(6-11)20(24)25/h3-9,16H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DHIIWFGOKXLNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121309 SCANS=18874 54.538109 3495.0 59.01321 3137.0 83.702263 3045.0 85.525009 3986.0 92.39138 3266.0 129.94191 3219.0 137.061005 4269.0 163.839233 3530.0 171.713806 3709.0 177.133255 3267.0 179.072617 3465.0 180.066635 361360.0 185.113083 3548.0 185.415924 3180.0 192.030884 5888.0 329.115082 5517.0 373.104187 1590996.0 552.478882 3428.0 698.144043 3469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121310 PEPMASS=397.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,5-dimethoxyphenyl)carbonylamino]-3-(3-nitrophenyl)propanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1 INCHI=InChI=1S/C18H18N2O7/c1-26-14-7-12(8-15(9-14)27-2)18(23)19-16(10-17(21)22)11-4-3-5-13(6-11)20(24)25/h3-9,16H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DHIIWFGOKXLNRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121310 SCANS=18875 57.027119 2241.0 60.957859 2563.0 66.745079 2288.0 82.837082 2317.0 157.563629 2466.0 165.054626 3592.0 172.173111 2680.0 204.062332 2945.0 221.557404 2324.0 228.757401 2529.0 244.333389 2553.0 292.844727 2713.0 397.09964 558594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121311 PEPMASS=344.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl (2E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C(C#N)=Cc1cc(OC)c(OC)cc1OC INCHI=InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3/b12-7+ INCHIAUX=FSIUMWMOEGIHJM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121311 SCANS=18876 85.812317 7162.0 89.02346 7321.0 112.331978 6188.0 121.126137 7443.0 136.216415 8681.0 159.38063 6808.0 211.695831 7137.0 286.069824 11972.0 329.085144 15586.0 344.109955 7526670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121312 PEPMASS=322.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl (2E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C(C#N)=Cc1cc(OC)c(OC)cc1OC INCHI=InChI=1S/C16H19NO6/c1-19-5-6-23-16(18)12(10-17)7-11-8-14(21-3)15(22-4)9-13(11)20-2/h7-9H,5-6H2,1-4H3/b12-7+ INCHIAUX=FSIUMWMOEGIHJM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121312 SCANS=18877 54.425892 2997.0 59.04945 2812.0 67.104446 2322.0 68.99762 10345.0 92.379753 2668.0 100.278862 2678.0 104.049759 2629.0 107.144791 2352.0 109.207657 2284.0 116.049393 8727.0 120.044388 4201.0 129.876221 2098.0 130.065247 3772.0 132.044708 23862.0 136.217804 2871.0 144.044418 18930.0 157.978165 2663.0 160.039001 27116.0 162.37262 2170.0 170.023651 3429.0 172.039948 3429.0 173.046661 3087.0 174.018448 2919.0 174.054184 2816.0 187.061768 11361.0 188.034042 58547.0 191.070007 4652.0 198.030243 3385.0 202.048462 2709.0 203.057709 37994.0 215.056854 5097.0 216.029083 169610.0 219.064819 2629.0 231.052353 211855.0 246.075821 305690.0 268.650787 2141.0 322.124115 9605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121313 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alprostadil CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121313 SCANS=18878 52.9893 2216.0 55.923199 2195.0 57.03405 13754.0 59.013401 16568.0 61.010029 2362.0 73.978073 2944.0 80.026337 2745.0 82.422813 2421.0 83.050034 2310.0 95.049896 10698.0 104.311028 2663.0 106.042221 9788.0 109.065758 25078.0 113.096848 32068.0 121.065666 2938.0 123.081223 11264.0 137.097366 14056.0 147.118546 2763.0 161.097412 4723.0 162.105484 2983.0 163.112671 13902.0 177.12854 9254.0 179.143616 2547.0 189.127838 4498.0 191.144379 26982.0 209.117447 10290.0 216.921555 3368.0 219.175751 12910.0 221.117935 10886.0 223.13443 13804.0 225.45639 2784.0 235.13385 119516.0 273.2229 38207.0 317.211975 422078.0 335.222992 67881.0 353.233795 4660.0 369.979065 2532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121314 PEPMASS=337.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alprostadil CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121314 SCANS=18879 53.002781 4324.0 53.039001 24761.0 55.018341 49231.0 55.054741 125131.0 55.057652 5772.0 57.034012 40045.0 57.070389 39498.0 59.049679 6994.0 65.039093 17190.0 67.054649 391317.0 69.034012 12574.0 69.070236 130601.0 70.379517 2624.0 71.013107 134104.0 71.049553 19573.0 71.086029 16353.0 73.065079 3607.0 73.144096 3191.0 79.05452 219546.0 81.033813 17722.0 81.070152 320293.0 82.400078 3154.0 83.049347 58847.0 83.085777 105006.0 85.065071 16058.0 85.844017 3397.0 86.924812 3132.0 91.054367 210664.0 91.128357 2880.0 93.07 283637.0 95.049217 93396.0 95.085587 194553.0 97.064659 31909.0 97.101173 16893.0 99.080406 5170.0 105.069923 181047.0 107.049088 36257.0 107.08551 114299.0 109.064796 54127.0 109.101334 66345.0 111.044296 3742.0 111.08049 52710.0 115.054573 5838.0 117.069794 73130.0 119.048927 4747.0 119.085487 126673.0 121.064812 53928.0 121.101196 65919.0 123.0438 20956.0 123.080307 18047.0 123.11647 22223.0 125.096252 15571.0 128.063126 3384.0 129.069839 65408.0 130.077286 2944.0 131.085495 104071.0 133.064804 41279.0 133.100906 65745.0 135.080475 23738.0 135.116669 44416.0 136.213058 3343.0 137.059738 5069.0 137.096313 5318.0 137.132217 5329.0 139.111572 6773.0 141.069443 4975.0 142.077286 3769.0 143.08551 45235.0 145.065369 5424.0 145.101105 53317.0 147.080383 39738.0 147.116653 62751.0 149.096329 11682.0 149.132065 30041.0 151.147812 3577.0 153.127838 13702.0 157.100891 45008.0 159.080872 6682.0 159.116821 46718.0 161.09613 13416.0 161.132797 32502.0 163.112534 6918.0 163.148453 12977.0 165.127258 16282.0 165.525543 2791.0 167.085876 3708.0 169.101974 5547.0 171.116928 33884.0 173.096664 3460.0 173.132217 45634.0 175.111298 22011.0 175.147491 21962.0 177.127579 20412.0 179.142944 3225.0 181.102768 4263.0 183.116745 6946.0 185.132446 33352.0 187.111191 3458.0 187.148026 15563.0 189.127594 30279.0 191.142746 31066.0 193.122665 35080.0 193.15863 5390.0 195.117859 3630.0 195.137619 3779.0 197.133469 3797.0 199.112396 4385.0 199.14859 14323.0 201.127014 6145.0 203.106903 18665.0 203.142426 31025.0 205.122421 5877.0 207.138168 11885.0 209.115021 8201.0 209.152939 3150.0 209.794037 3418.0 209.81189 3732.0 211.133667 13544.0 213.129013 3047.0 213.163513 4314.0 217.122818 4994.0 217.158142 4969.0 219.138565 11973.0 220.075836 3367.0 221.09407 3247.0 221.11734 12937.0 221.153259 12818.0 229.195267 5840.0 231.138443 5002.0 231.211639 3620.0 245.152328 4022.0 245.226318 6496.0 247.20578 11142.0 249.148071 3848.0 249.221863 15112.0 253.193939 3440.0 255.210037 42613.0 257.19101 6184.0 259.168182 3460.0 261.220703 6102.0 263.200409 39614.0 265.218994 38608.0 271.205566 5018.0 273.220825 76993.0 273.252167 5065.0 275.200653 41562.0 283.205536 57231.0 289.21579 244476.0 289.401459 3213.0 291.231506 95511.0 301.215729 355730.0 319.226227 366832.0 337.236938 83033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121315 PEPMASS=377.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alprostadil CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121315 SCANS=18880 56.965351 6797.0 60.53841 2918.0 67.054657 22274.0 72.399567 3011.0 79.054161 3338.0 81.07019 6858.0 82.398903 3377.0 84.959976 3346.0 92.378471 3796.0 93.070107 3661.0 95.085327 3962.0 96.555931 3094.0 102.343811 3011.0 107.085548 4077.0 128.007889 2840.0 130.071503 2588.0 257.358154 4133.0 301.217224 3175.0 319.225983 3580.0 323.190186 4338.0 359.219055 68756.0 375.182526 6071.0 377.229401 5277853.0 393.194641 22355.0 394.200134 3872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121316 PEPMASS=707.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alprostadil CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=GMVPRGQOIOIIMI-DWKJAMRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121316 SCANS=18881 50.72105 3162.0 57.034012 21866.0 59.01342 29313.0 81.034081 5705.0 83.049927 4543.0 95.049988 14670.0 106.042282 13969.0 107.050308 3798.0 109.065697 48071.0 111.081329 4255.0 113.097023 53504.0 121.065681 5497.0 123.081284 19233.0 129.539993 3093.0 137.097183 30187.0 138.448212 3465.0 146.374725 3426.0 161.097015 12238.0 162.104126 4897.0 163.097504 2937.0 163.111542 22660.0 177.127914 14177.0 188.120697 4490.0 189.128067 5476.0 190.136032 4496.0 191.143768 66115.0 209.118927 23505.0 217.123825 6509.0 219.174194 25923.0 221.118835 14834.0 223.134003 43353.0 235.133469 179367.0 273.221924 103642.0 273.255554 4467.0 275.201935 6060.0 299.201111 5322.0 317.21167 680000.0 335.222473 230939.0 342.813324 3226.0 353.233398 317615.0 421.98941 2997.0 591.204346 2985.0 704.43512 4098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121317 PEPMASS=477.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(4-methoxyphe nyl)methyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C27H25ClN2O4/c1-17-23(15-26(31)29-16-18-4-10-21(33-2)11-5-18)24-14-22(34-3)12-13-25(24)30(17)27(32)19-6-8-20(28)9-7-19/h4-14H,15-16H2,1-3H3,(H,29,31) INCHIAUX=AMWAJXHAKCWFJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121317 SCANS=18882 50.015659 17238.0 51.023449 49022.0 52.51416 3078.0 53.039051 42861.0 55.0182 3535.0 62.46809 3752.0 65.03891 13234.0 66.365883 3890.0 74.860657 2997.0 75.023193 13037.0 77.038933 7738.0 78.04657 99526.0 79.017967 13759.0 80.947906 3752.0 81.033882 7543.0 86.999702 79106.0 91.054314 200574.0 93.069748 19253.0 95.049149 22575.0 103.053978 5799.0 103.488258 3736.0 105.044411 5713.0 106.040848 28628.0 114.994873 7914.0 120.720467 7305.0 121.064713 6581934.0 121.411179 4914.0 124.697807 3794.0 129.010666 26037.0 138.994446 1295179.0 139.004654 61121.0 148.558792 3011.0 195.328339 3851.0 196.370163 3484.0 208.422516 7365.0 303.222076 3719.0 312.078369 7375.0 340.077545 4447.0 369.099365 54291.0 459.394928 3379.0 477.154053 5336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121318 PEPMASS=499.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(4-methoxyphe nyl)methyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C27H25ClN2O4/c1-17-23(15-26(31)29-16-18-4-10-21(33-2)11-5-18)24-14-22(34-3)12-13-25(24)30(17)27(32)19-6-8-20(28)9-7-19/h4-14H,15-16H2,1-3H3,(H,29,31) INCHIAUX=AMWAJXHAKCWFJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121318 SCANS=18883 55.797501 2725.0 58.515999 2491.0 90.976761 55403.0 94.954338 2593.0 114.74202 2534.0 117.907089 2773.0 118.649193 2898.0 157.964539 3043.0 158.964127 10852.0 201.228561 2989.0 226.951721 37652.0 381.530365 3283.0 403.726837 3021.0 499.139008 2096438.0 514.331543 3249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121319 PEPMASS=521.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(4-methoxyphe nyl)methyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C27H25ClN2O4/c1-17-23(15-26(31)29-16-18-4-10-21(33-2)11-5-18)24-14-22(34-3)12-13-25(24)30(17)27(32)19-6-8-20(28)9-7-19/h4-14H,15-16H2,1-3H3,(H,29,31) INCHIAUX=AMWAJXHAKCWFJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121319 SCANS=18884 86.986313 4816.0 100.461617 2764.0 111.839363 2451.0 112.985573 324468.0 115.896133 2553.0 145.965118 2894.0 152.97084 2657.0 154.990356 18579.0 158.060516 4709.0 180.973297 47939.0 248.960556 149347.0 248.989441 5528.0 282.323883 3004.0 297.055145 3356.0 316.948212 60839.0 322.13092 4216.0 326.758331 2749.0 337.157104 20047.0 384.928955 2970.0 475.144928 5582.0 936.574402 3192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121320 PEPMASS=511.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(4-methoxyphe nyl)methyl]acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C27H25ClN2O4/c1-17-23(15-26(31)29-16-18-4-10-21(33-2)11-5-18)24-14-22(34-3)12-13-25(24)30(17)27(32)19-6-8-20(28)9-7-19/h4-14H,15-16H2,1-3H3,(H,29,31) INCHIAUX=AMWAJXHAKCWFJI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121320 SCANS=18885 68.9953 2731.0 81.384102 2841.0 82.402634 2945.0 102.956757 31175.0 112.985619 15955.0 136.214783 2491.0 136.715057 2661.0 149.654449 2513.0 156.987045 6047.0 157.986603 2500.0 236.548233 2489.0 238.837326 2618.0 238.930756 15262.0 248.960632 3113.0 267.676849 2610.0 306.917999 4712.0 419.448547 2913.0 510.981445 2643.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121321 PEPMASS=399.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-({[4-(tert-butyl)phenyl]sulfonyl}amino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25) INCHIAUX=OFXQTTQOWIQPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121321 SCANS=18886 63.962021 237975.0 72.008797 32565.0 80.026611 2883.0 92.928619 3664.0 101.550179 2454.0 104.306 2365.0 108.021317 16118.0 116.050056 14876.0 124.751793 2797.0 126.782784 2654.0 134.545441 3070.0 137.776047 2691.0 142.065918 109923.0 148.113205 24786.0 149.096634 44190.0 158.806641 2806.0 159.299179 3292.0 186.05603 22432.0 197.063858 756275.0 210.617508 3992.0 212.074814 143534.0 216.990295 4101.0 228.985657 2965.0 266.985504 9722.0 291.187103 2625.0 332.978394 2678.0 338.990692 2722.0 357.783203 2735.0 377.815155 2834.0 378.484161 2672.0 378.980621 5207.0 398.987946 18790.0 399.138184 684582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121322 PEPMASS=401.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-({[4-(tert-butyl)phenyl]sulfonyl}amino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25) INCHIAUX=OFXQTTQOWIQPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121322 SCANS=18887 57.070541 5711.0 60.541981 2793.0 66.748642 2773.0 71.851784 2745.0 72.836708 2685.0 91.054459 49753.0 93.070084 3391.0 103.05442 5130.0 104.293739 3368.0 105.069969 48074.0 109.985062 2950.0 115.054192 38768.0 117.057663 16473.0 117.069809 38312.0 118.065163 425300.0 118.665657 2976.0 130.065186 394436.0 131.072861 18661.0 131.084579 4852.0 132.080841 144993.0 142.065063 62299.0 143.072922 53589.0 144.044449 4274.0 144.080826 181201.0 146.060074 684135.0 151.112305 6701.0 156.067932 26588.0 157.076065 314291.0 158.083923 885457.0 159.091705 261635.0 160.075882 25959.0 161.107361 43024.0 170.059921 87835.0 188.070648 701019.0 197.063309 5966.0 203.080902 22339.0 279.644867 3316.0 355.147186 369320.0 400.714142 4678.0 401.152588 93105.0 401.208221 5655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121323 PEPMASS=423.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-({[4-(tert-butyl)phenyl]sulfonyl}amino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25) INCHIAUX=OFXQTTQOWIQPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121323 SCANS=18888 92.394363 3520.0 104.303818 3063.0 126.049454 2819.0 130.065155 3871.0 146.481308 2660.0 210.052521 5256.0 217.957413 2849.0 236.073425 5065.0 329.522064 3239.0 423.134613 2009075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121324 PEPMASS=799.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-({[4-(tert-butyl)phenyl]sulfonyl}amino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O4S/c1-21(2,3)15-8-10-16(11-9-15)28(26,27)23-19(20(24)25)12-14-13-22-18-7-5-4-6-17(14)18/h4-11,13,19,22-23H,12H2,1-3H3,(H,24,25) INCHIAUX=OFXQTTQOWIQPTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121324 SCANS=18889 63.962059 579544.0 70.987396 3685.0 71.633957 3460.0 72.008743 86702.0 80.025932 7374.0 80.401451 3901.0 92.394623 5678.0 108.021698 41070.0 116.050491 32810.0 118.678963 4922.0 136.234985 5353.0 142.06604 369335.0 148.113052 41094.0 149.096924 118041.0 167.767792 4055.0 186.05658 29705.0 197.063995 2435662.0 208.099579 20709.0 212.074783 346979.0 399.138184 2813839.0 411.894897 4808.0 457.948578 4922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121325 PEPMASS=435.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digoxigenin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121325 SCANS=18890 65.002808 44921.0 68.997818 15536.0 69.034126 6280.0 70.215202 4173.0 71.01329 6567.0 79.05513 6369.0 81.034363 729637.0 83.013603 262642.0 87.738823 4396.0 93.034508 676202.0 95.013847 28258.0 95.050117 22603.0 97.029572 9617.0 99.045197 26235.0 104.190521 5641.0 104.294693 4169.0 105.034477 6111.0 107.014053 63411.0 108.021667 6599.0 111.045097 34160.0 118.664436 4929.0 119.050331 893038.0 121.02948 24293.0 122.037659 7044.0 123.045311 2874262.0 124.017128 4297.0 125.024521 1372941.0 135.045288 112273.0 137.024429 22758.0 139.040268 22617.0 145.065567 14005.0 146.961533 7318.0 147.04541 25722.0 149.024399 190631.0 151.003769 258851.0 151.040237 9539.0 152.01207 8134.0 153.018478 6425.0 161.024841 7259.0 163.040451 29807.0 163.076385 7822.0 164.011368 6629.0 165.055618 33832.0 166.027557 27097.0 167.03511 7102659.0 168.038483 24337.0 169.066284 29123.0 171.045731 22833.0 179.03511 875581.0 185.06073 6794.0 187.07695 56623.0 189.055786 177666.0 190.026993 16934.0 191.035263 91275.0 208.021469 27334.0 211.075958 45098.0 226.560226 4446.0 229.087143 85195.0 251.055161 4603.0 255.066437 100900.0 269.08017 7154.0 273.077026 9118624.0 274.07962 62208.0 274.270233 4061.0 297.076813 50356.0 304.916077 7698.0 314.109924 4047.0 315.087372 39527.0 327.234436 6325.0 371.226654 5086.0 389.233521 51253.0 435.130371 247564.0 435.235291 92427.0 470.726013 4779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121326 PEPMASS=391.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Digoxigenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121326 SCANS=18891 51.744438 3272.0 53.038879 7906.0 55.018082 4108.0 55.054379 22632.0 57.070202 3441.0 58.569061 2994.0 65.038681 7584.0 67.054527 164968.0 69.033386 14054.0 69.070091 45247.0 69.489532 3235.0 71.048843 3789.0 77.038498 4554.0 79.054398 202022.0 81.070023 269660.0 83.048653 20728.0 83.085869 24221.0 85.028091 7574.0 91.054207 315125.0 93.06987 284729.0 95.049294 23863.0 95.085457 168798.0 97.064499 24816.0 103.053581 14540.0 104.279701 3903.0 105.069733 537234.0 107.049202 25295.0 107.085297 263795.0 108.350121 3627.0 109.064423 46252.0 109.101044 93939.0 111.043167 17418.0 111.079727 16343.0 115.053589 21931.0 116.061211 3958.0 117.060913 6779.0 117.069633 144403.0 119.048973 11018.0 119.085327 361256.0 121.064438 35300.0 121.092216 5057.0 121.10099 85033.0 123.079308 14069.0 123.115967 5727.0 125.059517 232117.0 128.061874 67248.0 129.069565 121207.0 130.077164 24198.0 131.048431 5928.0 131.085403 203101.0 133.063965 23038.0 133.100998 250135.0 135.043442 5776.0 135.080246 28087.0 135.116638 44519.0 137.059113 16780.0 139.074799 6126.0 141.069397 47269.0 142.077332 49890.0 143.085312 262718.0 144.092743 21154.0 145.065109 31156.0 145.100983 247444.0 147.080002 53513.0 147.116577 362728.0 149.022079 17160.0 149.059113 18845.0 149.095795 6363.0 149.13237 26164.0 151.074982 7502.0 153.054489 187069.0 153.069031 17453.0 154.076752 14725.0 155.069412 142981.0 155.084595 118449.0 156.092499 18563.0 157.063873 8406.0 157.087143 7330.0 157.100937 173567.0 158.107819 6039.0 159.080704 34824.0 159.102097 5814.0 159.116592 173314.0 161.059113 7230.0 161.097504 33319.0 161.132202 487206.0 163.074997 97197.0 163.111496 3938.0 163.147461 7380.0 165.068558 14124.0 166.076538 17529.0 167.069443 15459.0 167.084763 34695.0 168.093231 29579.0 169.063507 6618.0 169.101044 111687.0 170.107742 12166.0 171.080521 51353.0 171.116302 83973.0 173.058929 3846.0 173.096207 29419.0 173.131821 61112.0 175.074982 53834.0 175.111526 7486.0 175.147385 22207.0 177.090485 40020.0 179.085022 17974.0 180.092804 14592.0 180.16478 3451.0 181.084885 5546.0 181.100967 79295.0 182.108795 25939.0 183.078934 13807.0 183.116592 132078.0 184.123856 5981.0 185.094696 21843.0 185.132416 86228.0 186.138733 4228.0 187.075394 53931.0 187.11058 18198.0 187.147705 57479.0 189.072067 7049.0 189.090591 152972.0 189.163605 48169.0 191.105713 20463.0 193.10112 36287.0 194.108307 6402.0 195.080734 5773.0 195.099731 5089.0 195.11647 84790.0 196.124207 8297.0 197.097397 10391.0 197.132111 91253.0 199.07576 5365.0 199.114395 24993.0 199.147598 94021.0 200.155884 4288.0 201.091278 25372.0 201.126541 16013.0 201.163177 89894.0 203.106644 29611.0 203.141937 4972.0 205.12204 4103.0 206.108063 6303.0 207.098618 14466.0 207.116119 20639.0 208.123169 4195.0 209.095169 18878.0 209.131683 56039.0 211.112076 30409.0 211.147705 50683.0 213.090073 8132.0 213.126175 22852.0 213.163132 48917.0 215.10553 27305.0 215.142242 8082.0 215.178513 29779.0 217.121353 6424.0 217.156738 7744.0 219.115326 6871.0 220.123169 6392.0 221.133423 36487.0 222.139954 4354.0 223.11058 17248.0 223.148178 25699.0 225.007126 4198.0 225.1259 23384.0 225.162811 27431.0 227.10614 47654.0 227.142227 5660.0 227.177856 13543.0 229.122025 57220.0 231.13797 5612.0 231.173615 5098.0 233.13118 6034.0 235.147217 39599.0 237.127319 14322.0 237.162552 20208.0 239.141632 5198.0 239.177872 16452.0 241.121994 35083.0 243.136993 41696.0 249.163269 27842.0 251.17952 33237.0 253.194229 21398.0 255.137299 32560.0 259.134857 4698.0 262.170349 5347.0 263.141449 7826.0 263.178253 21359.0 267.138062 5080.0 267.172791 6627.0 269.153656 4748.0 277.161469 5461.0 277.193634 38942.0 281.151794 20509.0 281.187317 5020.0 285.185455 5343.0 291.175903 7648.0 291.209869 70882.0 293.224915 18199.0 295.169708 7305.0 295.2052 17886.0 301.19516 4679.0 309.183655 12053.0 309.219788 98067.0 311.236298 8006.0 319.204529 98123.0 322.191956 3512.0 327.230804 21165.0 331.045502 3783.0 337.215149 922658.0 340.068237 3362.0 355.225769 1616234.0 373.236267 573534.0 373.292053 5757.0 391.246582 139714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121327 PEPMASS=413.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Digoxigenin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121327 SCANS=18892 51.22327 2814.0 57.655319 2776.0 85.468117 2749.0 92.375816 3385.0 142.647461 2629.0 144.317688 2946.0 208.878159 12931.0 234.398376 3530.0 256.395508 3006.0 341.817749 3377.0 413.228821 5329232.0 431.23938 376207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121328 PEPMASS=425.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digoxigenin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 INCHIAUX=SHIBSTMRCDJXLN-KCZCNTNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121328 SCANS=18893 51.305031 2482.0 63.377048 2364.0 76.822243 2267.0 89.972313 2250.0 90.521896 2194.0 92.382088 3487.0 107.879852 2337.0 156.453171 2837.0 169.542099 2596.0 274.893097 5655.0 425.211945 15831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121329 PEPMASS=281.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(methylsulfonyl)amino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) INCHIAUX=QVUHJFKDUNYLJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121329 SCANS=18894 63.96204 445426.0 66.75676 3769.0 70.433647 2801.0 72.008812 194600.0 74.024406 46151.0 78.985718 1017101.0 82.74189 2506.0 93.960159 8766.0 93.996758 167143.0 104.307922 2751.0 116.050583 219365.0 130.06665 6050.0 136.243332 2713.0 139.793228 2609.0 142.066238 118952.0 159.092743 42129.0 183.300598 2711.0 186.056122 22417.0 203.082886 343341.0 211.20903 2646.0 211.228256 3318.0 216.922775 3035.0 263.050354 3476.0 281.060333 690618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121330 PEPMASS=283.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(methylsulfonyl)amino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) INCHIAUX=QVUHJFKDUNYLJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121330 SCANS=18895 52.510559 3578.0 54.756451 2599.0 64.449226 3158.0 64.578873 3031.0 74.024162 12608.0 91.054321 11587.0 103.054253 6869.0 104.282417 3303.0 115.054222 39678.0 117.057381 14759.0 117.069557 24601.0 118.065079 458459.0 130.065155 1130929.0 131.073151 58707.0 132.08075 48322.0 140.049225 11920.0 142.06514 79334.0 143.073181 58220.0 144.080811 184528.0 146.060043 597025.0 155.060379 4788.0 156.068146 69901.0 157.076035 782025.0 158.083862 2386220.0 158.598526 3346.0 159.091614 25302.0 160.075455 6903.0 170.059967 248167.0 188.070496 628530.0 205.761703 2893.0 208.883362 3902.0 237.069031 1049375.0 265.063721 6349.0 283.074402 323855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121331 PEPMASS=305.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(methylsulfonyl)amino]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) INCHIAUX=QVUHJFKDUNYLJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121331 SCANS=18896 58.193192 2118.0 66.744507 3171.0 76.808388 2759.0 80.054733 2698.0 81.894501 2352.0 89.340317 2435.0 104.283737 2433.0 107.548088 2237.0 117.993057 4032.0 118.651352 2485.0 118.660339 2562.0 130.064255 3497.0 149.164902 2363.0 210.052414 5161.0 210.07312 3544.0 272.200439 2981.0 305.056335 1622265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121332 PEPMASS=563.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(methylsulfonyl)amino]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O4S/c1-19(17,18)14-11(12(15)16)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16) INCHIAUX=QVUHJFKDUNYLJQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121332 SCANS=18897 53.434261 3202.0 63.124729 2673.0 63.962029 209191.0 72.008789 93571.0 74.024246 21426.0 74.03566 2741.0 75.167351 2692.0 75.330673 2419.0 78.985687 472422.0 80.498207 3381.0 82.009659 2724.0 82.409622 3199.0 93.996712 73211.0 105.019821 2632.0 116.050591 89705.0 142.066208 69163.0 144.676239 3083.0 147.685959 3260.0 159.092896 28970.0 186.055679 5877.0 203.082733 207483.0 209.08989 9668.0 216.532043 3198.0 281.060181 671197.0 324.036652 2981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121333 PEPMASS=467.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(1,1-dioxobenzo[d]1,2-thiazolin-3-yl)(2-chlorophenyl)amino]ethyl (2E)-3-phe nylprop-2-enoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl INCHI=InChI=1S/C24H19ClN2O4S/c25-20-11-5-6-12-21(20)27(24-19-10-4-7-13-22(19)32(29,30)26-24)16-17-31-23(28)15-14-18-8-2-1-3-9-18/h1-15H,16-17H2/b15-14+ INCHIAUX=FFRNRGCLQSQHGC-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121333 SCANS=18898 50.015709 3197.0 51.02354 14046.0 51.55793 2996.0 53.039021 51538.0 53.232368 3245.0 64.97773 15808.0 77.038933 13448.0 78.326401 3178.0 81.03344 5173.0 81.368507 3314.0 95.049004 17704.0 102.046257 15156.0 103.054131 1731295.0 103.414612 3637.0 105.033173 4097.0 116.048813 3108.0 117.057083 36940.0 118.064957 16663.0 118.662514 3692.0 121.064461 6345.0 125.015266 19126.0 131.049042 2631141.0 138.010681 39026.0 144.080856 23762.0 152.02652 13212.0 153.033524 31008.0 157.989243 4564.0 158.701569 3334.0 166.064423 4072.0 175.075027 20122.0 178.065308 4901.0 179.072479 6704.0 193.088257 4591.0 196.075226 12479.0 205.074768 4298.0 210.054199 5766.0 213.033279 4223.0 214.041962 6045.0 218.084671 3488.0 219.091278 225510.0 230.035599 6629.0 235.085953 82841.0 236.093948 6821.0 240.044418 5049.0 255.066971 15267.0 271.063446 6426.0 319.029419 1108850.0 337.041901 21738.0 464.931549 3681.0 467.080933 5924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121334 PEPMASS=489.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(1,1-dioxobenzo[d]1,2-thiazolin-3-yl)(2-chlorophenyl)amino]ethyl (2E)-3-phe nylprop-2-enoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl INCHI=InChI=1S/C24H19ClN2O4S/c25-20-11-5-6-12-21(20)27(24-19-10-4-7-13-22(19)32(29,30)26-24)16-17-31-23(28)15-14-18-8-2-1-3-9-18/h1-15H,16-17H2/b15-14+ INCHIAUX=FFRNRGCLQSQHGC-CCEZHUSRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121334 SCANS=18899 61.693119 2642.0 66.743362 2477.0 66.748154 2812.0 71.441528 3012.0 80.58799 3027.0 80.947594 11203.0 82.401466 3245.0 86.999931 3171.0 90.976387 6610.0 92.379318 3456.0 99.061882 2663.0 103.053886 4272.0 116.048477 2999.0 117.057259 35750.0 118.064781 17649.0 125.014771 14371.0 131.048859 24632.0 137.391754 2858.0 138.010651 37775.0 152.025986 12887.0 153.033585 39142.0 172.819733 2924.0 175.076035 19523.0 178.064041 3189.0 179.073059 3253.0 189.909088 2653.0 196.07486 4634.0 205.075287 6237.0 210.05426 4331.0 216.921539 5454.0 217.416031 2735.0 219.091385 236253.0 224.75351 2812.0 226.950043 4176.0 230.036224 11475.0 235.086411 108109.0 236.092987 5149.0 240.043564 3346.0 253.052475 4731.0 255.067596 14710.0 260.694946 2730.0 269.04361 2751.0 271.062561 18582.0 319.029572 732637.0 405.182983 2840.0 489.063995 978427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121335 PEPMASS=499.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-bromophenyl)methyl]{2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroiso quinolyl)}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C24H23BrN2O3S/c1-17-6-12-22(13-7-17)31(29,30)27-16-20-5-3-2-4-19(20)14-23(27)24(28)26-15-18-8-10-21(25)11-9-18/h2-13,23H,14-16H2,1H3,(H,26,28) INCHIAUX=FPSPNNCKALEKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121335 SCANS=18900 69.033913 26846.0 77.039078 39021.0 79.054657 5957.0 81.033791 22445.0 89.038773 283849.0 90.046638 546033.0 90.977158 7154.0 91.054466 4133859.0 92.062569 6127.0 93.070068 98981.0 94.041496 41202.0 95.04937 425787.0 103.054283 80148.0 105.069923 71662.0 107.048653 7241.0 108.02076 31999.0 109.064911 1968725.0 111.026459 5775.0 115.054337 88724.0 117.057472 107132.0 119.060509 1990259.0 120.057266 12418.0 122.036453 14269.0 130.065277 6452103.0 131.072906 133307.0 132.080856 6391647.0 136.217194 9296.0 139.021271 200483.0 140.049622 10827.0 142.065384 33552.0 146.059647 7976.0 155.01619 4815820.0 157.032761 118831.0 157.076126 3146255.0 157.970978 6935.0 165.070267 7901.0 165.281555 6969.0 168.964783 17880540.0 170.96344 9471.0 173.026306 12644.0 173.071991 7376.0 175.08696 13079.0 180.093994 7739.0 185.991425 22864.0 191.037567 5408.0 192.092987 11611.0 209.991043 14591.0 210.092194 11179.0 214.020691 6701.0 286.089478 7859823.0 298.022675 268424.0 300.038513 36021.0 309.755127 7482.0 327.048676 24789.0 329.095154 1731784.0 336.315643 6241.0 343.044556 27225.0 344.050751 47077.0 386.019501 6213.0 395.345001 6287.0 454.046844 1448442.0 464.809784 6487.0 499.068207 1589759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121336 PEPMASS=521.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-bromophenyl)methyl]{2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroiso quinolyl)}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C24H23BrN2O3S/c1-17-6-12-22(13-7-17)31(29,30)27-16-20-5-3-2-4-19(20)14-23(27)24(28)26-15-18-8-10-21(25)11-9-18/h2-13,23H,14-16H2,1H3,(H,26,28) INCHIAUX=FPSPNNCKALEKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121336 SCANS=18901 72.41188 4176.0 73.624603 3179.0 90.046951 4146.0 92.604156 3854.0 130.065506 7588.0 139.750412 3341.0 154.062637 7285.0 167.775742 3520.0 168.965332 32013.0 170.962708 139576.0 171.965988 21775.0 177.834991 3786.0 208.220566 19148.0 212.988525 3530.0 231.000275 33255.0 232.003448 4467.0 249.011139 19714.0 254.013901 4485.0 266.988129 3909.0 305.317017 4437.0 365.025635 6623.0 429.752045 3945.0 478.381958 4394.0 517.991455 15511.0 520.54718 95506.0 521.050842 11597332.0 524.142761 7215.0 541.049194 5805.0 562.077576 49898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121337 PEPMASS=543.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(4-bromophenyl)methyl]{2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroiso quinolyl)}carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C24H23BrN2O3S/c1-17-6-12-22(13-7-17)31(29,30)27-16-20-5-3-2-4-19(20)14-23(27)24(28)26-15-18-8-10-21(25)11-9-18/h2-13,23H,14-16H2,1H3,(H,26,28) INCHIAUX=FPSPNNCKALEKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121337 SCANS=18902 76.35527 2401.0 107.050194 6258.0 112.985474 3545.0 117.385078 2764.0 153.440521 2923.0 155.017288 325516.0 184.979294 2432.0 340.98114 4087.0 390.980377 3715.0 482.976349 2969.0 522.976013 12319.0 542.98053 29186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121338 PEPMASS=497.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(4-bromophenyl)methyl]{2-[(4-methylphenyl)sulfonyl](3-1,2,3,4-tetrahydroiso quinolyl)}carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(O)=NCc2ccc(Br)cc2)cc1 INCHI=InChI=1S/C24H23BrN2O3S/c1-17-6-12-22(13-7-17)31(29,30)27-16-20-5-3-2-4-19(20)14-23(27)24(28)26-15-18-8-10-21(25)11-9-18/h2-13,23H,14-16H2,1H3,(H,26,28) INCHIAUX=FPSPNNCKALEKTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121338 SCANS=18903 55.165501 3325.0 56.8498 2686.0 63.96204 380744.0 66.749657 2909.0 68.995468 6591.0 79.842216 2818.0 87.860046 2649.0 107.050346 38081.0 108.021828 4186.0 112.985817 4170.0 118.665283 2777.0 135.045609 3906.0 155.017334 960075.0 208.05925 14974.0 216.990112 2920.0 218.986633 3103.0 266.988251 5112.0 286.658691 3008.0 330.107452 2920.0 337.874603 3283.0 390.980499 4199.0 456.97644 3533.0 476.977234 3614.0 496.977844 21579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121339 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121339 SCANS=18904 63.023529 19062.0 65.002861 4721.0 66.672028 2152.0 83.01368 23592.0 95.013489 2334.0 107.013908 48354.0 108.021667 3723.0 110.715591 2537.0 124.016403 10266.0 136.233902 2219.0 148.016739 21585.0 149.995483 10624.0 151.003708 106619.0 152.012604 3936.0 163.003937 11562.0 164.011536 28516.0 168.500031 2885.0 169.014435 18416.0 181.12265 2385.0 216.042877 12686.0 227.035614 19267.0 240.749207 2296.0 243.030502 13100.0 255.030029 16611.0 271.025085 29805.0 272.033295 9478.0 283.026123 19102.0 299.019806 4235.0 300.027466 380700.0 301.238007 2575.0 308.305664 2209.0 315.051239 345940.0 568.248657 2829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121340 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121340 SCANS=18905 51.51952 4677.0 56.540031 4372.0 63.023521 779265.0 65.002769 424009.0 66.833641 4328.0 68.997757 11677.0 80.026466 8957.0 83.013573 684495.0 91.018677 21164.0 95.013603 87956.0 107.013763 1619101.0 108.021591 260933.0 109.029213 31972.0 110.000473 20810.0 111.008408 41337.0 119.013779 10606.0 120.021317 70253.0 121.029549 7648.0 123.008614 126449.0 124.016357 299298.0 125.024483 36715.0 135.00856 137032.0 136.016449 143101.0 137.024231 45567.0 139.003601 7006.0 140.011444 11924.0 145.028915 8869.0 145.627838 4844.0 146.037247 21149.0 147.008804 7858.0 148.016495 673868.0 149.995682 261931.0 150.006485 4423.0 151.00354 2728471.0 152.011551 89732.0 153.018967 24938.0 158.037354 10439.0 159.045059 27149.0 160.05275 5243.0 161.024429 35004.0 162.032303 8335.0 163.003571 500028.0 164.011383 854014.0 165.018555 6868.0 169.014069 375173.0 171.0448 9859.0 172.053192 67253.0 173.024841 10455.0 174.031876 57686.0 175.003662 17642.0 175.039841 22549.0 176.011032 12284.0 177.019089 7660.0 178.998215 25799.0 182.036591 21075.0 183.044876 81967.0 184.053574 21475.0 184.692551 5426.0 185.024658 7991.0 186.032135 7865.0 187.040573 47334.0 188.011093 4881.0 188.047821 40026.0 189.019241 72870.0 190.026169 7600.0 190.997864 10886.0 192.006439 76125.0 196.001068 18928.0 198.032272 22893.0 199.0401 91642.0 200.047668 81834.0 201.019485 25369.0 202.027222 108186.0 203.034714 42357.0 204.042923 30919.0 206.021362 7757.0 210.032013 8259.0 211.040131 98483.0 211.316605 8297.0 212.047394 17891.0 213.019531 12249.0 214.026245 11185.0 215.034729 159172.0 216.042801 256596.0 226.026443 60794.0 227.034958 460915.0 228.042923 80300.0 229.013626 47222.0 230.021072 26692.0 231.031952 8311.0 232.03685 12052.0 239.035049 29739.0 243.029846 406948.0 244.037811 119001.0 247.025513 5807.0 254.022385 39865.0 255.0298 478114.0 256.036346 26043.0 271.024841 788673.0 272.000977 8827.0 272.032562 189322.0 282.016846 28498.0 282.987946 10020.0 283.024719 594610.0 299.019409 184818.0 300.027466 5311781.0 315.051086 10969782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121341 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121341 SCANS=18906 52.52282 3257.0 55.018398 3245.0 55.660938 2856.0 57.658192 3354.0 65.03904 51764.0 65.855919 3239.0 66.047012 3742.0 67.018333 4337.0 67.054749 5072.0 68.997543 36500.0 69.033974 3524.0 81.033821 3792.0 82.400291 3751.0 92.025841 261760.0 92.382599 4584.0 93.033653 250786.0 94.041397 11889.0 94.362007 3638.0 95.012756 5585.0 95.049011 5306.0 103.054153 3474.0 105.033173 5826.0 108.020821 3638.0 109.028397 8217.0 111.007591 37083.0 117.069733 3697.0 120.020576 14561.0 121.028397 206870.0 122.035873 6422.0 123.044289 4348.0 124.01474 5489.0 126.031227 98403.0 131.049057 6406.0 133.028488 7797.0 135.044067 5350.0 137.023209 48833.0 137.059906 13898.0 138.031296 4438.0 139.038849 43682.0 145.065002 12818.0 149.023544 7822.0 150.031281 17787.0 151.039001 113889.0 151.052032 4945.0 152.010483 5732.0 153.018265 1539000.0 154.02623 4395.0 155.04895 19929.0 159.044342 3913.0 161.059555 16618.0 163.03894 22746.0 165.018326 86511.0 165.055573 2978.0 166.026291 29044.0 170.021088 20491.0 172.051895 4919.0 173.059967 30755.0 176.047302 4165.0 177.018311 4642.0 177.054306 41094.0 178.026459 4680.0 179.033997 19838.0 183.028244 20008.0 183.044327 21605.0 187.039017 22349.0 189.054596 12313.0 190.06218 25634.0 190.213577 3644.0 191.034744 3569.0 192.042145 12781.0 193.012878 3695.0 194.020279 3833.0 200.046539 57773.0 201.054565 153874.0 203.033798 112382.0 204.041565 17658.0 205.050034 6976.0 208.037842 4000.0 211.038803 5421.0 213.054413 3953.0 217.049454 206162.0 218.057144 121671.0 219.028519 52697.0 228.041595 327177.0 229.049377 475335.0 230.056656 5735.0 231.028687 95980.0 232.03627 23471.0 233.044495 12575.0 239.033691 6299.0 243.064087 28151.0 245.044189 286981.0 246.052078 337285.0 247.022766 6612.0 256.036713 43018.0 257.044128 288226.0 258.05191 6807.0 259.022278 5721.0 260.031525 74749.0 261.07608 21454.0 269.042755 4625.0 271.060272 26958.0 273.039124 355188.0 274.046906 655298.0 284.031006 76046.0 284.063934 5537.0 285.039032 348075.0 286.046906 8028.0 287.019745 24300.0 288.063629 18146.0 301.033813 50369.0 302.041748 1342672.0 315.608826 4192.0 317.065308 4552666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121342 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121342 SCANS=18907 65.03894 16568.0 68.997459 14483.0 92.025749 78253.0 93.027222 3335.0 93.033478 74907.0 109.02784 4128.0 111.0075 5424.0 117.069931 2555.0 118.653091 2917.0 120.020576 2806.0 121.028358 57898.0 124.0158 3638.0 126.030762 28344.0 137.023193 11258.0 139.038727 26844.0 145.064484 3543.0 150.031601 4926.0 151.038635 29855.0 153.018097 429076.0 155.048462 3199.0 157.969116 2840.0 161.058807 3939.0 161.937729 2690.0 163.038589 3536.0 165.017929 19756.0 166.025986 11157.0 173.059769 4487.0 177.054245 6067.0 179.033157 4464.0 183.027054 3620.0 183.043427 3532.0 187.038925 5675.0 200.046982 22278.0 201.054443 43241.0 203.033951 35742.0 204.04187 2969.0 217.049133 60744.0 218.057022 36451.0 219.028656 14916.0 228.041016 100644.0 229.049149 208179.0 231.02829 30839.0 232.03479 3138.0 245.04393 100203.0 246.051788 105435.0 256.036102 13219.0 257.044006 106523.0 259.024597 4254.0 260.031708 23086.0 261.073975 3022.0 271.059967 5128.0 273.039001 111118.0 274.046539 195221.0 284.030579 26644.0 285.038818 138048.0 286.045776 4075.0 287.017883 5555.0 301.033417 16279.0 302.041473 384517.0 317.064911 1523873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121343 PEPMASS=631.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121343 SCANS=18908 54.623791 2661.0 63.02343 3526.0 83.013687 6398.0 92.401718 2749.0 107.013947 20055.0 112.746696 2726.0 117.443031 3000.0 124.016319 3991.0 148.016953 4751.0 148.344376 2953.0 151.003098 37114.0 158.009674 2868.0 164.011551 12307.0 208.60289 13200.0 227.036652 3923.0 243.030258 3493.0 255.030472 4734.0 271.024628 4543.0 283.025269 3993.0 300.027283 119863.0 315.050659 181554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121344 PEPMASS=631.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isorhamnetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3 INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121344 SCANS=18909 50.475609 2350.0 63.023621 2855.0 78.972153 2627.0 84.281403 3140.0 91.356369 3421.0 92.39106 3317.0 107.014183 3195.0 151.004105 13105.0 164.010269 3183.0 174.08316 2871.0 203.848602 2972.0 208.833069 12628.0 220.584549 2959.0 271.024567 4548.0 280.644348 2636.0 300.027557 52406.0 315.051056 79768.0 376.765076 2846.0 410.679077 3251.0 568.030823 3584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121345 PEPMASS=413.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)cc1OC INCHI=InChI=1S/C20H20N4O4S/c1-11-4-7-13(8-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-6-9-14(27-2)15(10-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=PYCVAPSSQZGPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121345 SCANS=18910 50.015621 7909.0 50.312599 3375.0 51.023232 25263.0 53.039051 80152.0 54.48819 3338.0 55.01836 12036.0 55.05471 4872.0 58.273991 3284.0 65.038986 75350.0 66.046783 176668.0 67.054619 8054.0 68.025833 6920.0 68.997452 73535.0 69.033882 55224.0 69.974693 16841.0 73.328011 3278.0 73.941467 4480.0 75.044167 5930.0 77.038803 55823.0 78.046547 7855.0 79.018021 29350.0 79.054497 583356.0 81.033867 37994.0 81.070053 122432.0 82.041496 34608.0 83.049057 23374.0 85.028313 14337.0 85.426132 3405.0 91.054298 49048.0 92.025612 42196.0 93.033669 5817.0 94.041351 381801.0 95.012627 13848.0 95.049217 97714.0 97.028259 21926.0 98.029541 4053.0 98.036324 71534.0 104.268593 4203.0 105.033463 55220.0 105.04454 27720.0 107.012589 24138.0 107.049026 54550.0 108.056664 3972.0 109.028389 149231.0 109.064728 325217.0 110.036209 7077.0 110.999428 5193.0 111.007607 91862.0 111.043472 4422.0 113.059792 8500.0 118.064934 16012.0 121.019409 6177.0 121.028358 78635.0 122.036118 471667.0 124.257751 3668.0 125.022758 3751.0 125.059128 3951.0 126.031021 215690.0 135.043991 15628.0 137.023178 24297.0 137.059433 30844.0 140.046814 3955.0 141.054276 64731.0 150.037552 5864.0 153.053741 6741.0 154.025497 42173.0 155.070114 373931.0 159.724564 4066.0 160.086441 5583.0 163.062592 6932.0 165.054474 9823877.0 165.234344 3427.0 166.0578 18374.0 176.070297 4549.0 187.031326 5284.0 189.034988 7829.0 204.058716 6694.0 205.143417 4436.0 207.804688 17466.0 220.039078 4723.0 231.069565 6095.0 250.063934 61521.0 301.905151 3924.0 315.318665 3987.0 387.572052 4280.0 395.11618 17788.0 396.100586 784564.0 413.060608 7438.0 413.125244 62931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121346 PEPMASS=411.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)cc1OC INCHI=InChI=1S/C20H20N4O4S/c1-11-4-7-13(8-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-6-9-14(27-2)15(10-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=PYCVAPSSQZGPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121346 SCANS=18911 57.975189 238099.0 69.009033 11383.0 82.017303 2965.0 84.986633 2812.0 92.377373 3178.0 95.978577 17051.0 96.020126 51153.0 96.97966 3598.0 96.986488 77470.0 104.287979 2888.0 114.997108 22515.0 123.00885 4109.0 131.061539 341677.0 133.077011 11724.0 136.208847 3185.0 138.984741 10235.0 139.45108 2469.0 139.99321 5360.0 155.061676 18849.0 155.547745 3005.0 170.072525 5378.0 176.035355 5494.0 177.049637 5100.0 180.066803 22344.0 186.066803 3661.0 187.033844 15140.0 188.082657 3178.0 189.030838 3114.0 192.989624 3023.0 197.02774 3973.0 202.04454 18423.0 203.052948 36511.0 204.06012 53058.0 208.2173 14032.0 212.070282 51988.0 213.078613 3806.0 216.990051 3448.0 219.076309 5155.0 230.039337 68594.0 235.073593 12235.0 246.057495 16970.0 251.048965 3811.0 262.083862 15676.0 272.974365 2701.0 278.060547 4562.0 308.381714 3216.0 319.454376 2839.0 353.081329 2982.0 368.059753 4341.0 368.107422 117917.0 394.087799 17708.0 396.088928 2966.0 410.982483 13165.0 411.11319 507578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121347 PEPMASS=435.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dimethoxyphenyl)carbonylamino]-2-[(4-methylphenyl)amino]-1,3-thiazole- 4-carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)cc1OC INCHI=InChI=1S/C20H20N4O4S/c1-11-4-7-13(8-5-11)22-20-23-16(17(21)25)19(29-20)24-18(26)12-6-9-14(27-2)15(10-12)28-3/h4-10H,1-3H3,(H2,21,25)(H,22,23)(H,24,26) INCHIAUX=PYCVAPSSQZGPRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121347 SCANS=18912 54.01899 2368.0 66.733223 2620.0 87.525787 2605.0 107.125587 2320.0 110.450157 2678.0 130.602676 2326.0 136.192642 2316.0 139.776535 2531.0 157.950317 2542.0 165.054352 10702.0 267.778625 2531.0 369.881989 2879.0 392.106049 6922.0 418.083344 15568.0 435.108795 490823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121348 PEPMASS=348.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1F INCHI=InChI=1S/C15H14FN5O2S/c1-8-3-4-9(5-10(8)16)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CCGCPSSMXFCKOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121348 SCANS=18913 57.0453 4607.0 58.995449 4782.0 65.15683 3087.0 82.396782 2894.0 84.985626 13730.0 91.054207 4338.0 92.727943 2723.0 106.039948 3789.0 107.024078 3197.0 108.055367 6355.0 109.044579 14008.0 110.052528 11474.0 111.060387 25526.0 118.064827 4658.0 123.060448 3676.0 124.050697 12910.0 125.063499 2744.0 126.011589 3309.0 129.569946 3136.0 133.050705 4577.0 134.034485 4300.0 136.055542 5729.0 137.045776 68577.0 138.071304 128633.0 139.990845 26829.0 148.055359 5422.0 149.045624 68557.0 149.062561 29642.0 150.053497 95182.0 150.995453 28160.0 151.061279 216580.0 152.027954 5078.0 153.022552 11087.0 154.006927 5284.0 161.046097 9646.0 162.053406 48839.0 163.06131 83828.0 164.05011 15998.0 166.066254 3927.0 168.022018 48746.0 170.037643 6220.0 177.023346 6266.0 181.017624 648673.0 182.025253 6116.0 183.033371 13211.0 186.032822 6297.0 187.078369 2881.0 195.033356 1626258.0 213.042984 15263.0 222.043945 6808.0 223.028137 2015883.0 223.897919 2932.0 236.060165 21031.0 330.081818 4780.0 348.090973 64841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121349 PEPMASS=346.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1F INCHI=InChI=1S/C15H14FN5O2S/c1-8-3-4-9(5-10(8)16)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CCGCPSSMXFCKOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121349 SCANS=18914 57.975159 16464.0 65.99807 3270.0 67.531754 2298.0 73.967987 2746.0 79.029877 32463.0 80.986023 2269.0 87.191887 2362.0 104.303833 3245.0 106.041153 12875.0 118.675583 4012.0 122.035606 3120.0 125.018677 2706.0 134.023819 21125.0 134.508606 2505.0 137.004456 2949.0 138.013306 26751.0 147.03125 12480.0 149.046967 203481.0 151.992325 3006.0 152.028885 12119.0 158.004288 2879.0 162.035934 21336.0 163.044083 10196.0 165.042252 5179.0 176.017914 14308.0 179.003571 81162.0 180.011444 402211.0 181.019226 242342.0 193.019043 11737.0 195.034927 57642.0 196.024307 51984.0 221.014175 24662.0 229.089783 4495.0 257.071259 3363.0 272.095459 65970.0 346.078217 171732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121350 PEPMASS=370.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1F INCHI=InChI=1S/C15H14FN5O2S/c1-8-3-4-9(5-10(8)16)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CCGCPSSMXFCKOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121350 SCANS=18915 51.254749 2725.0 57.821861 2188.0 78.089363 2813.0 83.29187 4312.0 111.272339 2503.0 173.043213 3457.0 195.024963 3001.0 204.007278 37329.0 211.396164 2729.0 245.009949 5248.0 370.073792 2143570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121351 PEPMASS=693.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1F INCHI=InChI=1S/C15H14FN5O2S/c1-8-3-4-9(5-10(8)16)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CCGCPSSMXFCKOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121351 SCANS=18916 53.073719 2613.0 58.559139 2684.0 61.797661 2982.0 65.962868 3001.0 78.19561 3097.0 79.030243 3530.0 82.319679 3171.0 85.544144 3322.0 104.306267 3381.0 118.679802 4300.0 149.046875 70483.0 152.028152 5050.0 162.036514 4643.0 176.018814 3246.0 179.003098 31493.0 180.011261 132483.0 181.019089 81929.0 195.034149 7008.0 196.024109 5440.0 272.095398 24658.0 346.078094 186754.0 625.139832 3682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121352 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=beta-Zearalanol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121352 SCANS=18917 56.66404 2161.0 57.0341 26882.0 63.02356 36259.0 65.002769 13533.0 65.039139 4911.0 68.997887 3072.0 71.049591 5353.0 81.034317 5780.0 85.065521 5579.0 91.018761 42142.0 92.393097 2706.0 93.034264 4015.0 95.049988 5304.0 97.065437 4752.0 104.535507 2553.0 105.03434 9186.0 105.070686 4484.0 107.050041 23494.0 115.076569 5507.0 119.050148 4315.0 119.086357 3199.0 120.057648 4475.0 121.029213 13713.0 121.065651 9681.0 122.03714 5274.0 123.045158 4611.0 129.092239 4121.0 130.492798 2389.0 131.05014 3634.0 132.058044 11097.0 133.065735 14992.0 133.102188 3884.0 134.036209 3090.0 135.044998 8972.0 135.081573 15822.0 137.096741 5613.0 140.182007 2672.0 143.086288 2333.0 143.985962 2655.0 145.065414 8960.0 146.073608 2868.0 161.022339 2634.0 161.097366 19328.0 163.112579 3171.0 177.092575 5430.0 189.091187 4344.0 189.128662 2528.0 189.165344 4471.0 191.108398 2536.0 191.143707 4992.0 205.124512 20567.0 207.103653 10020.0 233.154633 13872.0 235.170013 14523.0 259.170288 32422.0 275.166168 10183.0 277.180786 131690.0 293.176117 12670.0 303.159851 35286.0 321.170593 905544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121353 PEPMASS=305.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Zearalanol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121353 SCANS=18918 53.002708 5151.0 53.039261 6845.0 55.018162 25988.0 55.05476 85962.0 57.03392 24021.0 57.0704 22362.0 59.049671 7393.0 60.01366 2811.0 60.534821 3009.0 65.039078 26642.0 67.054626 305884.0 68.99749 63168.0 69.033859 5235.0 69.070259 172589.0 71.013161 3543.0 71.049637 24016.0 74.101593 2929.0 75.863274 2798.0 77.663277 3481.0 79.054512 140803.0 81.033661 3119.0 81.070152 394717.0 83.049339 43646.0 83.085747 47814.0 85.064934 16337.0 91.054283 60583.0 93.033638 14444.0 93.070007 76013.0 95.049103 29586.0 95.085617 130013.0 97.064949 41199.0 97.101257 27251.0 99.080803 11789.0 103.054161 14407.0 104.421463 3691.0 105.069832 45410.0 107.049057 62642.0 107.085548 50637.0 109.06543 9695.0 109.101143 88457.0 111.043953 37953.0 111.08017 20406.0 115.054337 23996.0 115.075241 22246.0 117.069939 20529.0 119.049118 18195.0 119.085609 31643.0 121.028419 37252.0 121.064873 46857.0 121.10099 21160.0 123.044022 1263997.0 123.116547 61819.0 125.06015 5009.0 125.09626 43578.0 129.069702 16491.0 131.049011 12568.0 131.085419 6887.0 133.064926 59927.0 133.100967 16014.0 135.043793 15302.0 135.080307 45032.0 135.116867 13062.0 137.02356 4521.0 137.059845 80560.0 137.095032 3103.0 137.132538 17025.0 139.038879 16473.0 139.111847 6615.0 143.085693 23234.0 145.064575 20483.0 145.101334 5825.0 147.043961 108098.0 147.080322 27371.0 148.051743 84954.0 149.023514 31192.0 149.059692 381478.0 151.038727 34711.0 151.075211 3815.0 153.069794 4798.0 157.065613 5417.0 158.774109 3050.0 159.043488 3920.0 159.081299 4522.0 160.05191 87369.0 161.059662 433098.0 161.095413 34459.0 162.067795 6724.0 162.394577 3221.0 163.040375 37953.0 163.075272 375381.0 164.046692 23474.0 165.054565 38848.0 165.090607 14927.0 167.033813 414944.0 171.080475 6667.0 173.059219 35514.0 173.095963 3638.0 174.067337 46010.0 175.039246 30099.0 175.057129 4650.0 175.075165 130018.0 177.054443 132834.0 177.090897 97408.0 178.0625 6373.0 179.069992 19185.0 179.10643 12409.0 181.049591 14088.0 181.065292 5913.0 185.059387 6986.0 185.098145 2891.0 187.075623 23475.0 189.055618 55350.0 189.090836 524471.0 191.070175 39779.0 191.10611 50126.0 193.049515 75638.0 193.085724 14755.0 198.06723 13922.0 199.075974 24044.0 201.090912 7099.0 203.070572 15551.0 203.106094 52404.0 205.086273 12758.0 207.066101 109645.0 207.101257 297164.0 209.079865 6165.0 213.091049 34670.0 215.107346 6028.0 217.086105 33157.0 217.122055 5604.0 219.101028 3723.0 221.080109 13846.0 221.117554 17845.0 223.095428 5694.0 227.106552 12837.0 229.122086 4394.0 231.101364 12013.0 235.096436 16401.0 235.13269 7006.0 239.834335 3831.0 245.1147 3304.0 249.113358 3130.0 259.168823 79609.0 261.184357 35373.0 269.153351 97166.0 271.178741 3028.0 277.179535 508935.0 287.163635 291446.0 305.174103 661783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121354 PEPMASS=323.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-Zearalanol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121354 SCANS=18919 53.002972 2865.0 53.039219 3561.0 55.018421 5818.0 55.054729 36864.0 56.973289 2212.0 57.033939 6157.0 57.070351 3809.0 65.039162 4205.0 67.054649 95266.0 68.997551 9691.0 69.07029 53994.0 71.049461 5138.0 73.947662 3151.0 79.054489 38780.0 81.070152 116096.0 83.049561 17889.0 83.08577 13199.0 84.145943 2471.0 85.064812 3670.0 87.973373 2420.0 91.05442 14411.0 93.070137 24680.0 94.373283 2296.0 95.085648 42417.0 96.542282 2435.0 97.064812 10768.0 97.101028 2589.0 99.080582 3483.0 105.069931 10396.0 105.476547 2335.0 107.049026 14117.0 107.085564 17502.0 109.101097 19214.0 111.044373 9517.0 111.080254 3476.0 115.07534 5317.0 117.069794 3727.0 119.085747 3221.0 121.028572 4146.0 121.064888 5620.0 121.101097 3315.0 123.044006 334932.0 123.11673 6520.0 125.095818 10105.0 133.064804 10313.0 135.080261 11568.0 137.059631 16318.0 139.038513 4231.0 143.085922 2725.0 145.064255 3760.0 147.044037 26931.0 147.080414 4060.0 148.051727 12608.0 149.023773 4050.0 149.059692 112364.0 151.038681 13085.0 160.051712 14997.0 161.059692 125911.0 161.095657 12366.0 163.039536 10412.0 163.075241 151299.0 164.046967 3630.0 165.054535 4702.0 165.090836 3458.0 167.033829 87058.0 167.085785 3369.0 171.080887 2944.0 173.059601 14941.0 174.06752 4959.0 175.039032 9743.0 175.075378 42073.0 177.054764 35019.0 177.091156 35508.0 181.049194 3988.0 187.075073 5821.0 189.055069 19761.0 189.090775 161878.0 191.070572 10100.0 191.106934 28428.0 193.049591 21827.0 198.06723 3064.0 199.075729 5100.0 203.106461 14497.0 207.065826 43188.0 207.101028 55782.0 213.090866 10526.0 217.086594 9776.0 221.080444 4164.0 235.130508 3826.0 259.168976 11959.0 261.184601 19559.0 269.154449 21452.0 277.179108 133685.0 280.342468 2630.0 287.164062 78406.0 305.174225 556531.0 309.273804 2691.0 323.184357 9699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121355 PEPMASS=643.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=beta-Zearalanol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 INCHI=InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14-/m0/s1 INCHIAUX=DWTTZBARDOXEAM-JSGCOSHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121355 SCANS=18920 50.079041 2520.0 54.37682 2823.0 58.858662 2483.0 82.262177 3358.0 92.392159 2852.0 121.065697 3171.0 177.12204 3028.0 191.828033 3310.0 200.09259 2606.0 215.297714 3337.0 217.044327 2783.0 277.181671 20179.0 321.169922 118733.0 324.854187 3093.0 497.647888 3107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121356 PEPMASS=461.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylethyl )acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=VYDBTNADENXYSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121356 SCANS=18921 50.015591 41497.0 50.875542 2963.0 51.023441 158480.0 53.00267 4408.0 55.018269 16609.0 60.98436 6997.0 62.963631 6068.0 63.208229 3613.0 73.150879 3047.0 75.023178 56855.0 79.018089 66787.0 79.05452 13754.0 82.386139 3815.0 86.999763 423598.0 88.979057 5347.0 93.033333 8034.0 94.040787 3175.0 98.036568 5929.0 103.054024 6169.0 104.268532 3457.0 105.069817 407845.0 110.999451 40272.0 111.04348 24264.0 114.99437 50693.0 122.086166 6083.0 122.096336 276118.0 129.010071 135381.0 138.994476 6290616.0 139.004608 270436.0 139.998749 4116.0 146.096512 4813.0 157.005081 3996.0 160.075653 7234.0 164.107361 27306.0 174.091156 93280.0 192.003372 3680.0 202.086487 8341.0 235.099213 14204.0 270.067566 58653.0 298.062561 14441.0 305.164581 21184.0 307.14386 19234.0 312.077911 574596.0 313.08728 3810.0 314.091553 4061.0 337.073547 14870.0 338.081604 5812.0 340.073181 16059.0 419.152069 17284.0 443.151215 149036.0 461.161743 674511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121357 PEPMASS=483.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylethyl )acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=VYDBTNADENXYSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121357 SCANS=18922 69.280861 2652.0 73.289642 2538.0 79.480362 2772.0 92.361603 3076.0 119.256012 2715.0 120.552963 2992.0 157.951477 2797.0 483.143951 1375882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121358 PEPMASS=505.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylethyl )acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=VYDBTNADENXYSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121358 SCANS=18923 68.995293 3374.0 81.981941 2265.0 83.502983 2563.0 89.153732 2294.0 92.388748 3250.0 111.000519 3951.0 130.992722 2463.0 136.931931 3309.0 146.960876 2933.0 154.990585 16719.0 158.061157 4919.0 164.926208 3267.0 209.03154 5133.0 211.311432 2493.0 254.405258 2652.0 254.986588 2805.0 290.98587 2848.0 304.982666 4552.0 306.133728 3236.0 321.161285 23280.0 354.979889 4241.0 504.979675 4948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121359 PEPMASS=495.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylethyl )acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3/c1-18-23(17-26(31)29-15-14-19-6-4-3-5-7-19)24-16-22(33-2)12-13-25(24)30(18)27(32)20-8-10-21(28)11-9-20/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=VYDBTNADENXYSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121359 SCANS=18924 68.995247 3721.0 80.215538 2168.0 99.655693 2389.0 104.292137 3455.0 107.541649 2497.0 112.985313 3207.0 118.387306 2659.0 118.657661 2651.0 118.992332 4797.0 134.304428 2412.0 139.750244 2709.0 154.991592 3173.0 157.019287 2739.0 168.988998 16479.0 180.990005 9327.0 214.250595 2566.0 218.985336 4387.0 230.985901 29612.0 242.984756 4380.0 254.986954 5927.0 266.983673 3270.0 268.981384 3936.0 290.98587 3212.0 318.98349 3542.0 340.984161 3722.0 388.98642 3028.0 430.97287 35902.0 454.974457 11054.0 474.98053 11744.0 494.977966 20069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121360 PEPMASS=271.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=butein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ INCHIAUX=AYMYWHCQALZEGT-ORCRQEGFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121360 SCANS=18925 61.248539 1979.0 64.548592 2053.0 76.120369 3275.0 87.418503 2505.0 91.012947 3235.0 91.018837 64641.0 104.305931 3019.0 107.050484 2388.0 134.037201 4678.0 135.008728 55203.0 135.04509 367016.0 136.227692 2037.0 136.238983 2470.0 153.019165 68924.0 158.000946 2589.0 198.996048 2328.0 210.844162 4556.0 226.47702 2299.0 271.061249 96370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121361 PEPMASS=273.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=butein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ INCHIAUX=AYMYWHCQALZEGT-ORCRQEGFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121361 SCANS=18926 53.039139 13004.0 55.0182 3716.0 55.526199 2959.0 56.387791 2626.0 56.643639 2567.0 61.991119 2678.0 63.511608 3240.0 65.039017 24092.0 68.997459 72123.0 69.033867 11994.0 71.057709 3178.0 71.275414 3365.0 75.798088 2749.0 79.054604 28870.0 81.033752 213744.0 89.038696 133962.0 91.054489 3421.0 93.033569 15692.0 95.012688 3442.0 96.020668 30615.0 107.049118 68592.0 109.028259 20758.0 111.007568 6540.0 111.044006 77605.0 117.033447 252242.0 118.675041 2819.0 123.043831 39870.0 127.039223 21742.0 128.062408 3633.0 129.06987 11778.0 134.63649 3229.0 135.044022 463267.0 137.023346 2750001.0 139.039078 40423.0 141.069931 16655.0 145.028351 291011.0 147.043564 4163.0 152.062012 4746.0 153.069565 45879.0 155.033707 36529.0 157.064651 17905.0 163.038879 1097904.0 165.069992 5977.0 167.049362 3341.0 169.064636 17239.0 171.04303 4284.0 171.080109 6976.0 175.075073 5544.0 181.06459 146088.0 184.052109 4054.0 185.059891 26869.0 187.075409 16565.0 189.054352 4956.0 189.749039 2962.0 197.059921 4869.0 199.075348 28027.0 203.070358 15490.0 209.059921 52185.0 213.054657 16857.0 226.062851 4351.0 227.070297 57565.0 231.066208 5113.0 237.054504 40964.0 255.064865 182672.0 258.052124 42805.0 273.075378 2029400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121362 PEPMASS=543.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=butein CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1O INCHI=InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ INCHIAUX=AYMYWHCQALZEGT-ORCRQEGFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121362 SCANS=18927 50.486309 2571.0 69.174423 2885.0 86.76355 2532.0 91.018959 10951.0 122.134804 2871.0 127.308411 2748.0 135.008636 5650.0 135.045242 47096.0 153.01947 12443.0 210.236954 9421.0 242.527786 2674.0 271.060516 36952.0 303.42041 3071.0 561.802612 3007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121363 PEPMASS=414.337 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=solasodine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16?,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 INCHIAUX=KWVISVAMQJWJSZ-DXZIWIJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121363 SCANS=18928 51.71323 8621.0 54.587471 9390.0 55.054699 101718.0 56.049831 17144.0 57.034039 78190.0 58.065609 181689.0 60.526161 10586.0 65.038788 38948.0 67.054558 849645.0 68.049744 20390.0 69.033867 14976.0 69.07019 258982.0 70.065437 2793779.0 71.085838 17756.0 72.081177 10360.0 73.940536 10411.0 75.019562 12326.0 79.054413 493567.0 80.049713 20461.0 81.070091 910829.0 82.065262 55426.0 83.049301 47200.0 83.08577 91378.0 84.080788 20204.0 86.096741 112530.0 91.054283 508638.0 91.060799 20643.0 93.069939 839157.0 94.06501 21598.0 95.049217 78014.0 95.073502 21222.0 95.085503 742820.0 95.606003 9538.0 96.080681 257239.0 97.064857 103184.0 97.101097 23806.0 98.096413 114545.0 105.069771 710647.0 107.085426 1037141.0 108.080559 12004.0 109.064751 47079.0 109.101097 1147312.0 114.091301 509340.0 115.054123 18245.0 116.061539 10360.0 117.069809 223805.0 119.085426 622779.0 121.101059 1348991.0 122.096359 18945.0 123.08004 40805.0 123.116791 130020.0 124.111954 914463.0 125.09597 13131.0 125.120087 18361.0 126.127609 1002616.0 127.111313 41906.0 128.061951 41364.0 129.069748 261695.0 131.085419 805030.0 133.101044 1579052.0 135.116623 302498.0 136.187531 10052.0 137.095688 20778.0 138.12767 20934.0 141.06929 83047.0 142.077469 197643.0 143.085403 556883.0 144.093124 48883.0 145.101028 1180322.0 147.116684 1645004.0 148.111557 17342.0 149.096237 101047.0 149.119598 14748.0 149.13208 50194.0 150.12735 84348.0 151.11145 249264.0 152.142517 13452.0 154.077026 12688.0 155.085266 170107.0 156.093155 41117.0 157.101044 3588842.0 158.108673 14780.0 159.116669 1960995.0 161.09584 63247.0 161.132217 156271.0 162.127548 44763.0 163.111694 147322.0 164.142792 108370.0 165.127548 17125.0 166.159317 10229.0 168.092728 13364.0 169.101059 272729.0 170.107834 10785.0 171.116547 782990.0 173.132019 372639.0 175.111603 805007.0 176.142715 11146.0 177.127258 102435.0 178.158966 13648.0 181.100525 22519.0 182.108398 44408.0 183.116608 425194.0 184.124115 50105.0 185.132065 406456.0 186.140656 13049.0 187.148163 91652.0 189.125961 17218.0 195.117386 22052.0 196.124252 49061.0 197.132172 660770.0 198.139923 62495.0 199.148071 116365.0 201.163803 15466.0 209.131668 61593.0 210.140747 9751.0 211.147766 638165.0 211.170776 22615.0 212.153839 70614.0 213.163406 199736.0 223.146927 74199.0 224.155579 211865.0 225.163223 316083.0 227.17865 49676.0 229.157776 17514.0 238.171097 168393.0 242.165161 56537.0 251.178223 35247.0 253.194595 2741330.0 271.205017 640739.0 361.85614 10499.0 366.277985 17521.0 378.315552 12453.0 380.292633 46714.0 396.325287 2302073.0 412.151367 16152.0 414.335724 22070490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121364 PEPMASS=419.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-[3-acetyl-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrrolin-2-yl]benzo ate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3 INCHIAUX=RYWFTNOOUZJXNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121364 SCANS=18929 67.552834 10470.0 77.039337 12782.0 89.038628 13661.0 91.054192 244115.0 92.382317 13663.0 103.054153 610819.0 104.049377 20510.0 104.290863 11976.0 105.033058 22912.0 115.054199 663086.0 116.049423 44879.0 116.06237 16810.0 117.057991 130835.0 117.069809 3209324.0 118.065193 132352.0 121.675163 12246.0 127.05426 59902.0 128.0495 123774.0 128.061935 94108.0 129.057556 13273.0 130.040878 84781.0 130.065414 41417.0 131.048523 24026.0 134.060226 18569.0 142.065536 56359.0 143.072968 1735095.0 143.632019 17830.0 144.080719 46206776.0 144.53157 14067.0 145.064713 839558.0 146.060486 90090.0 149.058426 19268.0 155.048477 79363.0 155.060349 309290.0 157.02829 51808.0 161.059357 15804.0 169.075455 19912.0 175.038101 20097.0 185.410919 11534.0 189.054489 388274.0 216.066086 21443.0 230.080414 10940.0 231.064896 518327.0 244.059006 20325.0 249.076614 50928.0 258.075714 44135.0 265.095062 39015.0 276.085876 719185.0 302.104431 13431.0 324.013153 11014.0 327.23877 10979.0 357.119904 12867.0 358.131439 64705.0 359.137787 70098.0 377.150208 40296.0 387.133057 499781.0 401.148499 436255.0 405.144135 13099.0 419.159058 1054689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121365 PEPMASS=417.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-[3-acetyl-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrrolin-2-yl]benzo ate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3 INCHIAUX=RYWFTNOOUZJXNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121365 SCANS=18930 51.04324 10349.0 58.02932 51398.0 66.762047 13681.0 67.710373 9465.0 73.972458 12003.0 83.013603 53233.0 84.008942 15239.0 86.024498 190773.0 89.039299 12977.0 97.549141 10488.0 98.024307 43140.0 101.039619 51876.0 104.315178 12983.0 105.034393 38472.0 110.024681 19720.0 112.49247 9120.0 116.050461 59416.0 117.034737 75290.0 118.683273 8484.0 119.050018 20418.0 121.029427 475168.0 126.020203 10900.0 129.034409 70048.0 130.042419 179853.0 130.066422 12871.0 131.049698 53564.0 133.029495 83179.0 134.037003 15556.0 135.044983 14562.0 138.018982 21081.0 142.06633 16866.0 143.050323 127266.0 144.022507 14339.0 144.057953 135847.0 145.029633 164412.0 146.037506 53865.0 147.045135 1290199.0 148.051483 10496.0 149.060883 41576.0 151.040222 17222.0 157.029633 49687.0 157.077087 41629.0 158.008652 11325.0 158.038208 19766.0 158.061066 20782.0 159.045044 154857.0 159.093246 40188.0 160.05304 582702.0 161.024597 119123.0 161.060852 3136624.0 169.076767 70330.0 171.045563 72276.0 172.039398 22676.0 172.053329 41179.0 173.024384 822476.0 173.061188 37212.0 174.015533 20204.0 174.032303 473918.0 175.040131 171548.0 175.076431 437744.0 177.055618 59871.0 178.027466 263992.0 179.034454 13172.0 183.055923 14542.0 185.057831 19543.0 185.073761 16732.0 186.05603 128945.0 187.039917 60734.0 187.076401 25405.0 188.047974 4219999.0 189.055786 1962516.0 190.051727 20773.0 191.071686 11968.0 192.042923 72032.0 200.03537 876148.0 201.019836 52057.0 201.056976 72390.0 201.103073 17077.0 203.035614 57093.0 203.071365 630430.0 204.066376 125041.0 205.050568 556345.0 206.022064 306557.0 212.244766 11705.0 213.056122 49816.0 214.050842 295039.0 215.035141 334674.0 216.043823 178706.0 216.065872 19760.0 217.036362 16342.0 220.037613 58297.0 229.050781 15657.0 229.097458 17657.0 230.046478 64023.0 231.066147 748381.0 232.061523 82642.0 244.024734 11944.0 244.060501 16181.0 245.068604 107634.0 246.076996 104628.0 256.061707 17264.0 257.045135 16329.0 258.03949 347654.0 259.05014 15341.0 272.056122 57884.0 274.072449 247219.0 305.053833 73868.0 358.134705 11953.0 375.134399 64702.0 402.122009 394393.0 402.181396 16249.0 417.14566 26589702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121366 PEPMASS=441.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-[3-acetyl-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrrolin-2-yl]benzo ate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3 INCHIAUX=RYWFTNOOUZJXNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121366 SCANS=18931 54.48988 2171.0 64.631348 2372.0 66.747261 2929.0 82.402962 2583.0 92.382088 3666.0 112.671921 2858.0 118.658913 2865.0 130.065598 3623.0 134.808594 2756.0 136.21524 3571.0 144.080856 15531.0 180.743896 3009.0 193.698959 2597.0 298.068237 10525.0 354.886688 2612.0 441.141663 1524793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121367 PEPMASS=835.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-[3-acetyl-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrrolin-2-yl]benzo ate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C24H22N2O5/c1-14(27)20-21(15-7-9-16(10-8-15)24(30)31-2)26(23(29)22(20)28)12-11-17-13-25-19-6-4-3-5-18(17)19/h3-10,13,21,25,28H,11-12H2,1-2H3 INCHIAUX=RYWFTNOOUZJXNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121367 SCANS=18932 64.005692 3309.0 65.150139 2931.0 66.304749 3321.0 68.189438 3810.0 74.948311 3329.0 107.704987 3470.0 116.628433 3923.0 147.045517 5841.0 160.053299 5905.0 161.060562 28936.0 175.075867 5441.0 188.047836 46282.0 189.056 27263.0 200.03595 6010.0 203.071686 5632.0 207.673676 25947.0 283.521149 3439.0 303.223846 6546.0 327.822479 3600.0 402.454346 3548.0 417.145508 373707.0 525.88092 3702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121368 PEPMASS=443.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-methoxyphenyl)methyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquino lyl)]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H22N2O4S2/c1-28-19-10-8-16(9-11-19)14-23-22(25)20-13-17-5-2-3-6-18(17)15-24(20)30(26,27)21-7-4-12-29-21/h2-12,20H,13-15H2,1H3,(H,23,25) INCHIAUX=OWBAIJHXJULMDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121368 SCANS=18933 50.01569 18294.0 51.023441 14504.0 52.03138 3967.0 53.039051 6074.0 55.018291 5231.0 56.96521 22768.0 59.485249 3468.0 65.039009 53946.0 77.038872 33040.0 78.046707 258027.0 79.01812 4869.0 81.033882 27518.0 86.525787 4340.0 90.04641 6207.0 91.05442 610455.0 93.070152 64046.0 93.214241 5079.0 93.769867 4584.0 95.04937 82352.0 97.011124 5420.0 98.990158 83721.0 103.054169 17762.0 105.03389 6003.0 105.044487 22638.0 106.041237 87794.0 109.064346 4579.0 118.065376 5687.0 120.05809 5376.0 120.720284 22915.0 121.064827 17138402.0 121.41095 20158.0 122.067543 5536.0 130.06514 401022.0 131.068909 7414.0 132.080917 23155.0 136.233719 4980.0 146.956863 393627.0 157.075745 49195.0 170.059433 4902.0 188.071259 4784.0 194.156372 6185.0 222.939316 5887.0 235.064804 7186.0 267.019592 4195.0 277.040527 4652.0 278.030212 333565.0 295.052124 5606.0 321.036652 8821.0 335.052582 45891.0 379.009857 18550.0 415.123901 4568.0 433.130035 4915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121369 PEPMASS=465.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(4-methoxyphenyl)methyl][2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquino lyl)]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H22N2O4S2/c1-28-19-10-8-16(9-11-19)14-23-22(25)20-13-17-5-2-3-6-18(17)15-24(20)30(26,27)21-7-4-12-29-21/h2-12,20H,13-15H2,1H3,(H,23,25) INCHIAUX=OWBAIJHXJULMDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121369 SCANS=18934 66.753769 2950.0 81.282051 4235.0 82.411819 3717.0 86.141022 3147.0 93.505737 3342.0 99.931473 3344.0 118.672722 4165.0 121.064827 37319.0 130.065262 60894.0 135.998169 3042.0 136.229935 3377.0 158.060074 3208.0 171.940201 2890.0 186.052444 3701.0 242.985397 21756.0 263.889252 3916.0 274.972107 4546.0 282.13089 3409.0 285.42038 3692.0 317.12677 12395.0 423.13504 17141.0 424.137604 194528.0 442.063293 3746.0 450.072083 4039.0 463.074249 3674.0 465.091156 6511710.0 481.948975 3599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121370 PEPMASS=348.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C17H14FNO6/c1-23-17(22)13-12(9-4-2-3-5-10(9)18)15-14(25-16(13)19)11(21)6-8(7-20)24-15/h2-6,12,20H,7,19H2,1H3 INCHIAUX=ZYJFTUZFDDQOJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121370 SCANS=18935 55.018291 41356.0 57.03389 16965.0 67.018272 51247.0 68.026207 5299.0 68.997421 18013.0 69.033707 5162.0 71.013008 5460.0 73.951981 2998.0 74.062073 2854.0 83.012993 73616.0 85.028526 37542.0 89.038689 207609.0 95.012573 22999.0 96.020103 11992.0 97.028389 14421.0 101.023232 58229.0 101.387604 4059.0 103.054062 36330.0 104.287567 3468.0 109.044731 797725.0 111.007477 12742.0 113.02314 17616.0 115.053749 5607.0 117.033279 16373.0 117.069977 4699.0 121.044594 31062.0 123.023903 90441.0 123.060181 27638.0 124.014671 5608.0 125.023468 7675.0 125.03965 13427.0 128.06192 5189.0 131.049057 12453.0 133.027786 4593.0 133.044678 38325.0 134.052612 3917.0 135.060135 16283.0 137.039856 45680.0 143.033691 5373.0 145.028091 16706.0 145.064697 28812.0 146.051971 26031.0 147.024704 10619.0 147.060272 289957.0 148.055603 4949.0 149.039581 278441.0 151.054932 14152.0 155.048477 35179.0 155.060837 17831.0 157.045395 3964.0 158.040192 17486.0 159.043808 22539.0 159.060349 51375.0 161.039383 38219.0 163.055069 15040.0 164.049927 30625.0 165.034637 44846.0 171.043106 3144.0 171.059814 6208.0 172.055634 4761.0 173.039505 25661.0 173.059494 52785.0 174.03476 17670.0 175.018875 15280.0 175.055206 511233.0 177.035034 7246.0 179.04953 7633.0 183.044327 38200.0 184.053574 5332.0 185.03949 13045.0 186.070663 6064.0 187.018799 19865.0 187.055237 18828.0 188.049927 6333.0 189.034927 4113.0 191.049942 5191.0 193.065811 37813.0 196.055191 5528.0 200.048264 17417.0 201.035263 6679.0 201.054153 129628.0 202.043854 34822.0 203.050049 394921.0 204.057785 14768.0 206.091599 3368.0 213.034546 15409.0 214.0298 4324.0 214.066025 19473.0 215.049759 5821.0 216.045532 5435.0 217.064865 12634.0 219.044006 22762.0 220.052536 28905.0 221.060577 118737.0 224.050034 13209.0 229.049225 1554684.0 230.057831 5610.0 231.044205 28829.0 231.066422 3681.0 232.052414 18615.0 233.061401 27064.0 235.038956 3140.0 242.060196 29496.0 243.041931 3298.0 245.060623 79348.0 249.055374 1006615.0 250.062988 235413.0 252.048035 3985.0 258.054138 3901.0 270.057617 23767.0 273.055542 32860.0 275.07135 25504.0 288.066498 27704.0 298.050293 42352.0 303.065613 233716.0 316.060913 1640718.0 330.077179 12190.0 334.071442 23906.0 348.087036 1314515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121371 PEPMASS=370.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C17H14FNO6/c1-23-17(22)13-12(9-4-2-3-5-10(9)18)15-14(25-16(13)19)11(21)6-8(7-20)24-15/h2-6,12,20H,7,19H2,1H3 INCHIAUX=ZYJFTUZFDDQOJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121371 SCANS=18936 67.496437 2399.0 68.622803 2170.0 84.578568 2033.0 85.129059 2231.0 136.196014 2537.0 229.048386 10832.0 271.037354 3985.0 338.042908 129312.0 370.069031 152526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121372 PEPMASS=346.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyra n-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F INCHI=InChI=1S/C17H14FNO6/c1-23-17(22)13-12(9-4-2-3-5-10(9)18)15-14(25-16(13)19)11(21)6-8(7-20)24-15/h2-6,12,20H,7,19H2,1H3 INCHIAUX=ZYJFTUZFDDQOJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121372 SCANS=18937 65.998123 105899.0 96.990532 2447.0 98.024689 137495.0 104.31308 2354.0 120.581543 2604.0 127.004173 2150.0 158.007095 3145.0 220.680923 2740.0 244.865723 2199.0 346.06543 4924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121373 PEPMASS=291.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-chloro-2-(4-fluorophenyl)-3-hydroxychromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(F)cc2)oc2cc(Cl)ccc12 INCHI=InChI=1S/C15H8ClFO3/c16-9-3-6-11-12(7-9)20-15(14(19)13(11)18)8-1-4-10(17)5-2-8/h1-7,19H INCHIAUX=LUKGIYFYRBSJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121373 SCANS=18938 51.023499 25538.0 51.363949 3270.0 56.02623 2706.0 66.739052 3888.0 71.02935 15026.0 75.023323 5283.0 76.707649 2790.0 79.017822 11452.0 86.999641 37091.0 95.09137 3218.0 98.99939 15747.0 105.032913 3148.0 107.028778 29893.0 109.044823 28191.0 113.039459 5138.0 114.994537 3517.0 121.028099 3797.0 123.023987 419988.0 126.994186 3696.0 127.743309 3038.0 128.122101 2889.0 129.009796 16704.0 135.024261 11096.0 137.039398 3768.0 138.031769 4407.0 138.994461 367499.0 139.00528 20059.0 151.018738 13475.0 152.061874 34924.0 154.989258 353652.0 166.989227 209419.0 170.053101 6563.0 171.060226 51244.0 172.067291 15797.0 172.999359 4219.0 180.057297 3948.0 183.06044 42194.0 184.068298 25357.0 184.99971 28119.0 186.047714 3913.0 187.030472 7253.0 199.032867 11983.0 199.055252 135843.0 200.062912 82788.0 208.052032 23115.0 210.047012 12252.0 210.579834 3139.0 212.063232 11886.0 215.025879 51580.0 217.021286 213428.0 227.049667 77467.0 228.057816 125772.0 235.032059 29638.0 236.046753 17704.0 237.054367 36085.0 243.019669 26067.0 245.015411 25454.0 255.044907 526915.0 256.052521 339851.0 262.018463 15862.0 271.015381 36797.0 273.01062 47725.0 290.01532 3509.0 291.021362 3954148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121374 PEPMASS=289.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-chloro-2-(4-fluorophenyl)-3-hydroxychromen-4-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(F)cc2)oc2cc(Cl)ccc12 INCHI=InChI=1S/C15H8ClFO3/c16-9-3-6-11-12(7-9)20-15(14(19)13(11)18)8-1-4-10(17)5-2-8/h1-7,19H INCHIAUX=LUKGIYFYRBSJDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121374 SCANS=18939 72.568718 2084.0 72.695747 2415.0 74.675346 2067.0 79.843277 2585.0 92.394737 1911.0 112.985733 5129.0 120.909187 2197.0 146.352448 2058.0 197.041016 14777.0 202.390793 2828.0 204.988876 3041.0 232.009644 59794.0 233.017731 49736.0 245.015045 2519.0 260.005646 15588.0 261.01236 36900.0 289.007538 559089.0 299.791229 2330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121375 PEPMASS=287.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-methoxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1 INCHI=InChI=1S/C16H11ClO3/c1-19-13-6-5-11-8-14(16(18)20-15(11)9-13)10-3-2-4-12(17)7-10/h2-9H,1H3 INCHIAUX=LAGYBOTVXUOCHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121375 SCANS=18940 73.951363 3803.0 82.945183 6446.0 105.033379 4231.0 106.132294 3862.0 125.014801 116318.0 141.070114 6740.0 152.061371 98481.0 153.069458 365078.0 163.266953 3560.0 165.069412 771091.0 166.077271 123990.0 166.093155 3566.0 167.085297 56617.0 168.056793 21018.0 168.092346 32734.0 175.030426 19204.0 175.491043 4011.0 176.061508 37991.0 177.069748 8152.0 178.077484 62190.0 179.085327 19868.0 180.056396 138799.0 180.073181 6798.0 181.064255 1616063.0 183.080292 21054.0 188.03801 147608.0 188.056274 7507.0 192.056076 9394.0 193.064148 258842.0 193.083969 8579.0 195.079926 918500.0 196.087723 3372007.0 199.030396 304522.0 200.037888 73354.0 201.04657 20186.0 203.062057 8844.0 206.072266 4456.0 207.080154 6995.0 208.052002 156019.0 208.087433 324563.0 209.059067 2235807.0 211.029861 5889.0 212.037888 31134.0 213.04599 6118.0 213.090424 5375.0 215.025818 34908.0 216.03302 198727.0 217.041992 15643.0 223.073898 28142.0 224.082489 2433567.0 226.018173 8744.0 227.034271 7798.0 228.032959 255033.0 229.041672 20810.0 231.056366 4143631.0 236.046066 147854.0 237.053818 77822.0 243.018402 4619.0 243.056992 41917.0 244.02562 64578.0 251.069565 131632.0 252.077164 857927.0 259.050842 94137.0 272.021759 110663.0 285.7836 6941.0 287.045898 9878705.0 288.313782 7156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121376 PEPMASS=309.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)-7-methoxychromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1 INCHI=InChI=1S/C16H11ClO3/c1-19-13-6-5-11-8-14(16(18)20-15(11)9-13)10-3-2-4-12(17)7-10/h2-9H,1H3 INCHIAUX=LAGYBOTVXUOCHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121376 SCANS=18941 66.723824 2196.0 76.379982 2064.0 89.502693 2114.0 104.281059 3363.0 116.682251 1924.0 308.990234 3728.0 309.029022 11312.0 309.132355 4704.0 324.900452 2366.0 331.113403 2258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121377 PEPMASS=229.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N,N-dimethylacetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C8H12N4O2S/c1-12(2)7(14)4-15-8-10-5(9)3-6(13)11-8/h3H,4H2,1-2H3,(H3,9,10,11,13) INCHIAUX=WZVUIKDWCPCMPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121377 SCANS=18942 53.371651 2898.0 54.052608 2573.0 58.065521 19339.0 68.013443 48228.0 71.990517 10969.0 73.413887 3391.0 73.96199 3302.0 82.206512 2679.0 83.990433 10368.0 86.060158 14619.0 90.688103 2799.0 97.039619 446646.0 104.297371 3175.0 104.44799 2787.0 110.034401 5490.0 117.011597 131074.0 126.995903 925271.0 138.995773 179689.0 139.008011 3807.0 144.02243 50887.0 156.022354 1312699.0 184.017273 2232321.0 229.075104 17155.0 229.235626 4600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121378 PEPMASS=227.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N,N-dimethylacetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C8H12N4O2S/c1-12(2)7(14)4-15-8-10-5(9)3-6(13)11-8/h3H,4H2,1-2H3,(H3,9,10,11,13) INCHIAUX=WZVUIKDWCPCMPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121378 SCANS=18943 57.975201 59664.0 60.97485 5876.0 65.014053 26163.0 65.998123 876725.0 66.009247 85310.0 66.331329 2811.0 68.024933 4103.0 70.983299 3759.0 72.974998 389769.0 74.969803 2376.0 82.417442 3086.0 83.024887 4839.0 83.991112 3286.0 86.990936 4329.0 87.001762 2763.0 88.009743 16430.0 97.970467 13726.0 103.920273 2334.0 104.307922 2791.0 106.016777 2547.0 108.020279 276927.0 110.035881 325483.0 111.986183 3247.0 114.001717 44381.0 114.997063 175573.0 118.033409 26552.0 120.020493 23714.0 121.004204 4038.0 126.03093 16918.0 130.982819 3802.0 136.237885 2913.0 138.997406 11615.0 140.742477 2774.0 140.976379 20039.0 141.000092 14303.0 142.642273 2653.0 142.990936 2602.0 148.015213 14392.0 149.022781 12902.0 154.008041 204315.0 155.015869 289619.0 158.978165 2706.0 170.003494 5947.0 180.912704 2706.0 182.003052 1209176.0 208.522278 2698.0 213.464874 2464.0 227.060791 448749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121379 PEPMASS=251.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N,N-dimethylacetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C(=O)CSc1nc(N)cc(O)n1 INCHI=InChI=1S/C8H12N4O2S/c1-12(2)7(14)4-15-8-10-5(9)3-6(13)11-8/h3H,4H2,1-2H3,(H3,9,10,11,13) INCHIAUX=WZVUIKDWCPCMPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121379 SCANS=18944 72.12941 2348.0 84.959671 5411.0 85.102623 2763.0 92.384331 3287.0 98.98394 20952.0 113.853897 2403.0 180.374542 2425.0 202.217194 2383.0 205.99913 478496.0 251.056763 496741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121380 PEPMASS=287.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1565874 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(O)cc(O)c2OCC1c1ccc(O)c(O)c1 INCHI=InChI=1S/C15H12O6/c16-8-4-9-14(20)10(6-21-15(9)13(19)5-8)7-1-2-11(17)12(18)3-7/h1-5,10,16-19H,6H2/t10-/m1/s1 INCHIAUX=PTKYBKZGMPXIQK-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121380 SCANS=18945 57.034199 3188.0 63.02364 71158.0 63.139591 3104.0 65.002907 316510.0 83.013641 145057.0 83.019073 6275.0 92.340843 2661.0 92.389893 3279.0 93.034332 5570.0 95.584457 3201.0 107.013847 410839.0 107.05043 11596.0 108.992599 5786.0 109.02948 45870.0 125.024193 64630.0 133.029633 5298.0 133.387512 3444.0 134.037155 41368.0 135.045105 2345959.0 137.023911 4759.0 151.003555 1382542.0 161.02449 17790.0 165.019455 5613.0 169.014374 39693.0 177.019196 5468.0 201.056137 2920.0 230.923737 5041.0 258.917084 4326.0 269.045074 11514.0 287.055939 320702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121381 PEPMASS=289.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1565874 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(O)cc(O)c2OCC1c1ccc(O)c(O)c1 INCHI=InChI=1S/C15H12O6/c16-8-4-9-14(20)10(6-21-15(9)13(19)5-8)7-1-2-11(17)12(18)3-7/h1-5,10,16-19H,6H2/t10-/m1/s1 INCHIAUX=PTKYBKZGMPXIQK-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121381 SCANS=18946 53.039219 3514.0 61.786449 3323.0 65.038887 13340.0 67.018211 72375.0 68.993584 5165.0 68.997467 75806.0 69.033821 48725.0 79.054466 26437.0 81.03376 5640.0 83.01297 15496.0 89.038696 150874.0 90.976768 16323.0 91.054497 5433.0 93.033661 22376.0 95.049316 4373.0 97.028191 25153.0 107.048973 68134.0 111.007507 69518.0 111.043892 80989.0 117.03344 261176.0 123.034081 5632.0 123.043968 141295.0 127.039497 4264.0 131.049286 4360.0 135.043961 503011.0 137.023178 16478.0 137.059555 5581.0 139.038712 38838.0 145.028351 378846.0 151.038773 29613.0 153.018173 2784788.0 157.973679 5085.0 159.043808 37309.0 161.059906 14047.0 163.038879 1257678.0 171.028732 76117.0 177.055069 5519.0 179.033722 113576.0 187.038895 38746.0 197.059082 4420.0 201.053558 5101.0 205.049347 32133.0 223.061035 3420.0 247.059921 12478.0 253.048431 5249.0 271.059601 48041.0 289.070221 2137375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121382 PEPMASS=575.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1565874 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(O)cc(O)c2OCC1c1ccc(O)c(O)c1 INCHI=InChI=1S/C15H12O6/c16-8-4-9-14(20)10(6-21-15(9)13(19)5-8)7-1-2-11(17)12(18)3-7/h1-5,10,16-19H,6H2/t10-/m1/s1 INCHIAUX=PTKYBKZGMPXIQK-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121382 SCANS=18947 60.541409 2665.0 63.023819 12857.0 65.002853 63844.0 65.006363 3742.0 66.745079 2832.0 66.753464 3142.0 79.897034 2847.0 83.013611 27481.0 98.524727 2526.0 107.013786 115406.0 107.021744 4930.0 109.029617 12952.0 125.02433 16947.0 134.037094 4043.0 135.044983 501044.0 136.216492 3792.0 151.003418 361994.0 165.019669 3129.0 169.014694 4633.0 169.263489 2994.0 175.220825 2704.0 208.638336 13974.0 287.055908 448767.0 338.947144 2824.0 460.983826 6636.0 587.742493 3253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121383 PEPMASS=359.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-[(2H-benzo[3,4-d]1,3-dioxolen-5-ylamino)sulfonyl]-4-methylhydroquinolin-2-on e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc12 INCHI=InChI=1S/C17H14N2O5S/c1-10-6-17(20)18-14-4-3-12(8-13(10)14)25(21,22)19-11-2-5-15-16(7-11)24-9-23-15/h2-8,19H,9H2,1H3,(H,18,20) INCHIAUX=OSDMPJGZLPQQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121383 SCANS=18948 52.031212 3608.0 54.034241 44651.0 67.042137 5136.0 80.049667 15339.0 81.057663 6582.0 84.959869 3501.0 90.046677 13545.0 92.361908 4867.0 100.260384 3003.0 106.065292 3607.0 107.03656 15095.0 107.072739 34528.0 108.044319 32173.0 109.051987 30923.0 130.029297 3079.0 130.065292 40313.0 131.072754 4106.0 134.059906 3691.0 135.067841 42793.0 136.039307 182591.0 137.047104 2328980.0 140.049683 26413.0 141.057251 60023.0 147.068008 5484.0 152.656784 2982.0 153.041702 6941.0 158.059814 37516.0 159.067276 93430.0 162.054947 33972.0 173.046738 4901.0 174.055099 6726.0 175.062775 70465.0 191.057495 4161458.0 193.061508 15084.0 206.026825 18445.0 223.203812 3211.0 237.100235 4950.0 332.938934 3599.0 359.06897 3014390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121384 PEPMASS=357.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-[(2H-benzo[3,4-d]1,3-dioxolen-5-ylamino)sulfonyl]-4-methylhydroquinolin-2-on e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc12 INCHI=InChI=1S/C17H14N2O5S/c1-10-6-17(20)18-14-4-3-12(8-13(10)14)25(21,22)19-11-2-5-15-16(7-11)24-9-23-15/h2-8,19H,9H2,1H3,(H,18,20) INCHIAUX=OSDMPJGZLPQQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121384 SCANS=18949 73.946999 3331.0 78.034691 5011.0 79.957207 3738.0 80.312767 2583.0 85.915787 2357.0 94.029808 3359.0 97.866524 2374.0 107.03775 20061.0 108.045471 58076.0 118.647797 2520.0 136.040024 12647.0 158.06105 272665.0 160.040222 21812.0 173.048508 23031.0 174.055771 12920.0 202.051163 2788.0 222.023132 116730.0 224.860931 10299.0 238.088348 5133.0 263.082642 14446.0 263.596405 2441.0 264.090546 3609.0 265.098938 11416.0 268.85022 2612.0 328.051331 9347.0 329.060608 38263.0 357.055267 330480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121385 PEPMASS=715.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-[(2H-benzo[3,4-d]1,3-dioxolen-5-ylamino)sulfonyl]-4-methylhydroquinolin-2-on e CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc12 INCHI=InChI=1S/C17H14N2O5S/c1-10-6-17(20)18-14-4-3-12(8-13(10)14)25(21,22)19-11-2-5-15-16(7-11)24-9-23-15/h2-8,19H,9H2,1H3,(H,18,20) INCHIAUX=OSDMPJGZLPQQBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121385 SCANS=18950 75.921967 2987.0 82.594429 2796.0 92.374077 3189.0 108.045952 6664.0 158.061539 42695.0 168.458344 3277.0 210.12059 5383.0 215.295258 2777.0 216.764542 2951.0 222.023193 24908.0 265.099945 4070.0 324.786621 3196.0 329.059906 6657.0 357.00946 4283.0 357.055267 71606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121386 PEPMASS=310.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methyl-4-[(4-methylphenyl)amino]-3-nitrohydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1 INCHI=InChI=1S/C17H15N3O3/c1-11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)19(2)17(21)16(15)20(22)23/h3-10,18H,1-2H3 INCHIAUX=WIQXGVFAMBOGCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121386 SCANS=18951 59.182652 2841.0 73.94516 5125.0 79.054611 13583.0 85.285927 3394.0 105.033684 12772.0 107.048798 5838.0 108.056999 20000.0 112.990494 3965.0 116.049927 3988.0 118.065178 3832.0 143.061081 5449.0 161.070801 3881.0 186.066315 21684.0 205.075272 6479.0 218.083481 18011.0 219.092545 46714.0 220.099579 79906.0 230.070007 29246.0 232.086121 96693.0 233.107285 518424.0 244.086838 77134.0 245.07106 5978.0 245.094421 427446.0 246.102341 3457854.0 247.086014 178350.0 247.110321 2090287.0 248.089951 12950.0 248.11824 68056.0 249.089828 18201.0 252.076889 14412.0 260.082489 36441.0 261.101257 7800.0 262.096619 78346.0 263.118225 95138.0 264.113129 13011.0 265.097687 6816.0 274.097137 113701.0 275.104919 1035433.0 276.112671 410379.0 277.08429 303269.0 277.119751 5015.0 278.091309 40824.0 288.422028 3197.0 292.107605 452470.0 293.115784 18486.0 307.094604 191658.0 310.118073 3521662.0 313.331909 3608.0 364.892029 3338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121387 PEPMASS=332.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methyl-4-[(4-methylphenyl)amino]-3-nitrohydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1 INCHI=InChI=1S/C17H15N3O3/c1-11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)19(2)17(21)16(15)20(22)23/h3-10,18H,1-2H3 INCHIAUX=WIQXGVFAMBOGCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121387 SCANS=18952 55.244419 4549.0 60.533611 4555.0 73.627602 3936.0 109.044807 116931.0 110.047974 8642.0 111.383919 5445.0 116.048531 4811.0 132.662155 4500.0 140.089218 4468.0 144.044464 9504.0 144.080109 4679.0 188.260941 4281.0 191.116043 4724.0 197.084976 4831.0 199.188034 4345.0 209.018738 10099.0 221.106369 5876.0 246.101715 9637.0 247.110245 6911.0 275.075928 7347.0 284.035095 5094.0 287.1008 10059.0 289.095612 7142.0 298.095825 7453.0 302.101868 37976.0 314.090454 30768.0 315.097687 29335.0 320.077393 6810.0 332.100189 7850864.0 350.112762 32933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121388 PEPMASS=308.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-methyl-4-[(4-methylphenyl)amino]-3-nitrohydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1 INCHI=InChI=1S/C17H15N3O3/c1-11-7-9-12(10-8-11)18-15-13-5-3-4-6-14(13)19(2)17(21)16(15)20(22)23/h3-10,18H,1-2H3 INCHIAUX=WIQXGVFAMBOGCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121388 SCANS=18953 65.660843 2384.0 70.150917 2201.0 71.012939 2305.0 78.501083 2203.0 78.985168 2450.0 79.957092 2332.0 104.286041 2463.0 107.050621 2397.0 109.253838 2334.0 113.055489 2537.0 116.050308 2448.0 131.061188 2863.0 170.224289 2422.0 199.039337 3662.0 212.875824 3114.0 218.085571 22204.0 235.088089 21533.0 245.07135 3261.0 246.079926 286248.0 247.088165 12791.0 248.084122 31206.0 259.089172 3399.0 261.103455 416234.0 262.074799 69804.0 277.09848 138494.0 278.104858 4952.0 292.0737 2765.0 308.104309 959913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121389 PEPMASS=361.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihyd ropyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C15H15F3N2O5/c1-7-11(13(22)25-6-15(16,17)18)12(20-14(23)19-7)8-3-4-9(21)10(5-8)24-2/h3-5,12,21H,6H2,1-2H3,(H2,19,20,23) INCHIAUX=SFFXUSZBTBFROX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121389 SCANS=18954 50.032108 3597.0 53.002708 5164.0 60.71196 3280.0 61.040119 199981.0 64.343536 3195.0 65.038986 4563.0 66.034149 3201.0 67.018173 7339.0 68.013397 5804.0 78.046791 46213.0 84.04467 7721.0 89.038742 56601.0 91.054207 17331.0 94.02877 65372.0 96.008102 78192.0 102.046494 21160.0 103.054199 40616.0 105.033379 28204.0 106.041397 37510.0 109.039627 22109.0 110.023979 3911.0 110.036179 4252.0 112.039574 5201.0 113.038612 18916.0 115.054207 122060.0 117.033447 148021.0 117.069778 52815.0 118.491081 3079.0 119.049171 6892.0 125.059639 23018.0 128.061737 4512.0 130.041397 81482.0 130.065201 31406.0 131.049072 38263.0 134.03624 95945.0 135.044067 20177.0 137.034576 466698.0 141.033447 209810.0 141.045959 8054.0 142.04068 50568.0 143.04921 157002.0 144.044632 7569.0 144.057129 17131.0 145.028442 171964.0 145.064713 130183.0 147.043671 28721.0 147.067642 23388.0 149.059662 182531.0 150.030655 4706.0 150.055923 3473.0 151.038681 5455.0 152.047134 11646.0 152.070648 124954.0 153.014984 4162.0 155.048508 17796.0 155.06073 8028.0 156.044495 6850.0 158.036316 114812.0 158.05957 69585.0 159.044067 72643.0 160.051422 25108.0 161.046814 22501.0 162.031311 84804.0 163.039261 7354.0 165.051331 4828.0 169.028641 4872.0 170.036392 15578.0 171.043839 5536.0 172.051987 40015.0 173.023575 7712.0 173.043091 6840.0 173.059631 132852.0 174.067459 79467.0 175.038864 66817.0 175.062317 99314.0 175.075912 81392.0 176.046555 33916.0 176.07045 49419.0 177.05455 807357.0 178.049591 7038.0 178.650864 3887.0 183.043884 7060.0 184.039246 15330.0 186.031128 943724.0 186.052261 37020.0 187.038712 8081.0 189.054901 3774.0 190.065201 19046.0 190.08606 516447.0 191.070404 36250.0 194.041351 4130.0 201.054428 3602179.0 202.062698 45338.0 203.033951 641506.0 203.056534 61474.0 203.076096 5375.0 204.041779 21848.0 206.729248 3420.0 212.033401 21298.0 213.052277 38859.0 218.057098 589657.0 218.0811 441705.0 235.057709 28016.0 237.047913 645238.0 241.04689 243106.0 244.059967 21530.0 261.087952 31457.0 269.04184 140137.0 273.072113 6194.0 278.083527 5522.0 281.060608 5275.0 286.043304 6140.0 301.067841 2225509.0 302.425476 4201.0 318.094818 86564.0 329.573669 3718.0 344.073578 14192.0 361.100067 810629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121390 PEPMASS=359.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihyd ropyrimidine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C15H15F3N2O5/c1-7-11(13(22)25-6-15(16,17)18)12(20-14(23)19-7)8-3-4-9(21)10(5-8)24-2/h3-5,12,21H,6H2,1-2H3,(H2,19,20,23) INCHIAUX=SFFXUSZBTBFROX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121390 SCANS=18955 53.42627 2618.0 55.16354 2525.0 65.003014 3266.0 66.980324 2878.0 67.090714 2700.0 68.995369 113902.0 71.104759 2777.0 92.643349 2372.0 99.006271 44543.0 104.291313 2720.0 118.659943 4885.0 126.64122 2530.0 131.911774 3327.0 132.021561 69850.0 135.032516 16374.0 136.016205 11219.0 142.029373 3260.0 150.056 5621.0 158.037033 15322.0 159.032547 27896.0 160.016708 692398.0 163.028244 4647.0 172.041275 3674.0 173.048264 17816.0 173.062393 5776.0 174.056046 34994.0 175.040146 662443.0 184.041275 4287.0 186.019485 12017.0 200.035187 32995.0 201.027252 14602.0 201.043152 37003.0 209.181213 9710.0 215.046036 16495.0 216.069672 31568.0 217.035645 3428.0 227.046265 47843.0 229.025055 3503.0 243.041061 103078.0 244.048538 41938.0 259.072296 155323.0 284.054962 11321.0 286.03363 11137.0 300.048706 35611.0 316.080231 179192.0 352.768188 3156.0 359.08606 402564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121391 PEPMASS=721.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,2,2-trifluoroethyl 6-(4-hydroxy-3-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihyd ropyrimidine-5-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCC(F)(F)F)ccc1O INCHI=InChI=1S/C15H15F3N2O5/c1-7-11(13(22)25-6-15(16,17)18)12(20-14(23)19-7)8-3-4-9(21)10(5-8)24-2/h3-5,12,21H,6H2,1-2H3,(H2,19,20,23) INCHIAUX=SFFXUSZBTBFROX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121391 SCANS=18956 50.383301 3278.0 61.040211 34797.0 62.839241 3327.0 89.038437 3570.0 96.007973 5545.0 103.05452 3462.0 105.033409 4914.0 115.05397 16270.0 117.03344 15848.0 117.069412 5043.0 119.048264 3359.0 130.064835 5514.0 131.396912 4062.0 134.035858 5192.0 137.034531 103134.0 141.03363 26361.0 143.049332 20637.0 145.028305 36483.0 145.064789 16576.0 149.060089 25302.0 152.070694 42614.0 154.936722 3432.0 158.036026 6213.0 158.059372 8157.0 159.04335 13923.0 162.030518 6148.0 172.052597 4984.0 173.059662 17431.0 174.067337 14044.0 175.039093 4290.0 175.060852 5557.0 175.075439 21517.0 176.07106 6089.0 177.054626 149944.0 178.049957 52897.0 186.031219 131498.0 186.052673 6457.0 190.086243 118729.0 201.054443 947481.0 202.060913 7211.0 203.034088 78062.0 203.055008 7551.0 218.056992 156626.0 218.080902 63867.0 237.048004 127520.0 241.047134 49386.0 261.089752 3362.0 269.041412 35838.0 301.067932 274822.0 337.558258 3799.0 361.100159 749580.0 402.12674 21806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121392 PEPMASS=436.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-iodo-2-[(5-methyl-2-oxo-5-phenyl(3-3,4,5-trihydrofuryl))amino]benzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(c2ccccc2)CC(Nc2ccc(I)cc2C(=O)O)C(=O)O1 INCHI=InChI=1S/C18H16INO4/c1-18(11-5-3-2-4-6-11)10-15(17(23)24-18)20-14-8-7-12(19)9-13(14)16(21)22/h2-9,15,20H,10H2,1H3,(H,21,22) INCHIAUX=BUPYJCMKAHHTOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121392 SCANS=18957 54.313351 3209.0 63.99247 3188.0 66.882492 2547.0 72.24955 3029.0 92.374832 4726.0 95.882637 3332.0 126.806503 2921.0 126.905037 3371288.0 208.415695 3295.0 217.947647 14826.0 243.963547 12120.0 259.958496 11675.0 271.957886 4435.0 344.821838 3283.0 390.000427 6773.0 392.016022 69165.0 436.004944 195409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121393 PEPMASS=438.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-iodo-2-[(5-methyl-2-oxo-5-phenyl(3-3,4,5-trihydrofuryl))amino]benzoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(c2ccccc2)CC(Nc2ccc(I)cc2C(=O)O)C(=O)O1 INCHI=InChI=1S/C18H16INO4/c1-18(11-5-3-2-4-6-11)10-15(17(23)24-18)20-14-8-7-12(19)9-13(14)16(21)22/h2-9,15,20H,10H2,1H3,(H,21,22) INCHIAUX=BUPYJCMKAHHTOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121393 SCANS=18958 56.965611 2680.0 57.26828 3051.0 64.707321 2803.0 65.428642 3151.0 73.900383 2519.0 76.031143 3390.0 81.033813 4196.0 82.392754 3621.0 91.041817 40246.0 91.053452 3242.0 92.025871 34273.0 94.041718 4511.0 103.041733 15488.0 118.648773 3125.0 119.036667 649729.0 129.069946 3539.0 136.199127 2910.0 137.047211 315853.0 141.868301 2693.0 147.031921 14868.0 151.026932 11745.0 163.026505 104537.0 168.083038 2861.0 170.059204 3370.0 179.021408 126583.0 181.037888 3632.0 190.936295 3728.0 204.080963 12861.0 217.946182 91370.0 218.096375 32512.0 218.622574 2944.0 219.105179 14299.0 220.111816 3332.0 222.091187 11958.0 223.098358 5192.0 232.073792 2877.0 234.091675 14738.0 245.941757 23115.0 246.092941 20461.0 246.924789 12528.0 247.099045 3578.0 251.0952 4513.0 255.924911 74914.0 257.940704 37856.0 271.920654 6041.0 273.935822 910270.0 275.950928 10066.0 279.089478 28309.0 301.931183 38110.0 314.962311 4625.0 319.941254 1031628.0 346.011047 11264.0 374.00351 50965.0 392.014404 46516.0 420.008881 119669.0 420.07251 4521.0 438.020203 15865.0 438.196625 91661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121394 PEPMASS=873.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-iodo-2-[(5-methyl-2-oxo-5-phenyl(3-3,4,5-trihydrofuryl))amino]benzoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(c2ccccc2)CC(Nc2ccc(I)cc2C(=O)O)C(=O)O1 INCHI=InChI=1S/C18H16INO4/c1-18(11-5-3-2-4-6-11)10-15(17(23)24-18)20-14-8-7-12(19)9-13(14)16(21)22/h2-9,15,20H,10H2,1H3,(H,21,22) INCHIAUX=BUPYJCMKAHHTOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121394 SCANS=18959 65.42701 3622.0 73.959137 4012.0 107.772308 3737.0 126.905067 2347564.0 196.955322 4240.0 207.705124 22588.0 217.947739 19566.0 236.523605 4024.0 259.95816 16945.0 303.22226 4591.0 303.255554 7420.0 313.772827 4035.0 389.999054 14577.0 392.014618 64113.0 436.005005 556565.0 658.885498 4814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121395 PEPMASS=345.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gibberellic Acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10?,11?,12-,13?,16?,17?,18+,19?/m1/s1 INCHIAUX=IXORZMNAPKEEDV-GBLFXGRSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121395 SCANS=18960 55.01833 5306.0 57.0341 4153.0 66.748093 2899.0 69.034241 10717.0 69.284477 2566.0 71.049927 178268.0 71.05442 6244.0 73.025169 3843.0 73.029243 55985.0 73.958832 2718.0 83.050056 168835.0 95.049591 3555.0 104.199867 2767.0 104.297333 4408.0 105.070892 11611.0 107.050751 3339.0 110.052116 2701.0 118.665741 2714.0 121.065643 3960.0 133.065781 5701.0 142.966919 2733.0 143.086746 1455598.0 145.066422 11583.0 146.073669 11027.0 147.081543 5330.0 149.096634 2952.0 157.066101 15425.0 159.082138 10705.0 159.116776 3759.0 161.097397 49323.0 169.102692 12165.0 171.081558 15541.0 172.090607 3527.0 173.097 6414.0 175.07666 4764.0 179.08696 10786.0 181.102219 4629.0 183.08139 16302.0 185.097168 17166.0 193.102173 40612.0 197.097397 6752.0 197.133087 21248.0 199.077057 14044.0 199.113205 11787.0 201.128143 22884.0 205.102798 30996.0 206.110794 4639.0 209.097229 36779.0 211.076141 3005.0 213.092606 3219.0 213.128952 29829.0 219.117447 43358.0 220.090393 3108.0 221.13382 414574.0 223.112564 5936.0 225.092285 6419.0 227.108124 233812.0 235.113083 9931.0 237.129135 18393.0 239.144516 161435.0 248.425323 2895.0 251.108093 4560.0 253.12352 82893.0 255.139832 13897.0 257.155212 31360.0 265.12326 4103.0 271.09729 27788.0 271.131653 5863.0 276.889343 4740.0 283.134644 49595.0 288.453217 2954.0 301.144684 45042.0 327.123474 5098.0 334.846375 3055.0 345.134583 683493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121396 PEPMASS=329.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gibberellic Acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10?,11?,12-,13?,16?,17?,18+,19?/m1/s1 INCHIAUX=IXORZMNAPKEEDV-GBLFXGRSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121396 SCANS=18961 53.03904 5432.0 54.973049 2669.0 55.018372 12689.0 55.054798 4233.0 62.365761 2957.0 65.039146 4802.0 67.054527 28840.0 69.033867 14694.0 73.043083 2629.0 73.952019 3453.0 79.054466 36784.0 81.070061 23545.0 83.012878 4598.0 83.049347 19166.0 91.054176 32954.0 93.070023 17218.0 95.049149 148822.0 95.055733 5590.0 97.065102 16848.0 98.984177 52481.0 105.069901 47313.0 107.049187 5004.0 109.065002 11322.0 111.04409 3373.0 115.054527 4976.0 117.069901 22688.0 119.049568 4669.0 119.085564 20708.0 121.064796 12747.0 128.061676 21524.0 129.069702 47894.0 131.049622 3220.0 131.085556 48123.0 133.064743 4377.0 135.080856 10099.0 141.070587 10620.0 142.078171 17783.0 143.085449 94291.0 145.065369 11089.0 145.100952 23576.0 147.081161 15780.0 149.059708 5035.0 149.096191 2791.0 152.062363 3870.0 153.070145 11983.0 154.078171 12952.0 155.085281 122636.0 156.094223 6912.0 157.064957 4379.0 157.100891 40459.0 158.073349 4585.0 159.08075 33562.0 163.103943 3077.0 165.069565 71119.0 166.077255 25596.0 167.085266 54000.0 168.094193 14325.0 169.065674 11794.0 169.101166 51015.0 170.10936 4335.0 171.080658 28196.0 171.117554 12874.0 172.088394 4161.0 173.096436 6223.0 175.07634 4312.0 178.077469 125291.0 179.085403 182684.0 180.09317 236426.0 181.064209 4090.0 181.101105 66625.0 182.072052 4742.0 182.109039 6150.0 183.081223 15428.0 183.116852 29024.0 184.088654 3483.0 185.096207 23780.0 185.133041 4635.0 187.07608 12732.0 189.070633 2844.0 191.085602 47939.0 192.093109 104792.0 193.100998 306799.0 194.108612 44588.0 195.080383 33796.0 195.116333 86074.0 196.088104 24965.0 196.125259 3554.0 197.09671 29847.0 197.132385 28769.0 199.076797 20180.0 199.11116 30512.0 199.14743 3749.0 201.091934 3261.0 203.085648 4602.0 204.093048 39642.0 205.10051 26859.0 206.108841 124638.0 207.080353 5251.0 207.117661 5399.0 208.088501 12175.0 209.096024 124656.0 209.131454 64581.0 210.104019 3318.0 210.282959 5746.0 211.111969 37844.0 211.148743 15490.0 213.09166 5207.0 213.127991 16546.0 219.11676 43067.0 220.124619 4505.0 221.096268 6572.0 221.132294 188066.0 222.103516 22777.0 223.076065 12294.0 223.111832 36282.0 224.084244 12725.0 225.12825 13094.0 227.107468 11109.0 227.143692 16688.0 237.09198 17506.0 237.12709 86361.0 237.152191 3851.0 239.142624 372548.0 241.122635 24563.0 247.111771 10254.0 249.128387 4555.0 255.103348 18888.0 255.138916 100671.0 265.121948 107380.0 265.151276 4471.0 267.13736 172916.0 269.109833 3099.0 269.954376 3085.0 283.132202 322271.0 285.147797 25676.0 301.107758 6465.0 301.142517 105886.0 311.127045 220457.0 314.102783 3358.0 329.139099 152100.0 329.207764 27533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121397 PEPMASS=691.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gibberellic Acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O INCHI=InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10?,11?,12-,13?,16?,17?,18+,19?/m1/s1 INCHIAUX=IXORZMNAPKEEDV-GBLFXGRSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121397 SCANS=18962 51.958229 3419.0 54.731918 3145.0 57.03405 4820.0 69.03421 6425.0 71.050003 203541.0 72.466789 3252.0 73.029297 40379.0 75.756577 3822.0 75.82962 3342.0 83.044617 6430.0 83.050179 185050.0 92.392174 3267.0 95.050591 4065.0 104.297234 3524.0 105.070938 15707.0 107.050636 4920.0 119.086937 5176.0 119.535156 3264.0 120.148453 3848.0 133.065536 4626.0 143.086731 1657313.0 145.065536 5847.0 146.073517 5831.0 149.223419 3693.0 155.087296 4462.0 157.065979 8674.0 159.081512 5016.0 161.097336 48798.0 169.10199 5433.0 171.081009 6184.0 173.096878 8814.0 183.082123 20045.0 185.097427 17122.0 193.102112 27317.0 197.097427 8272.0 197.133423 25577.0 199.076431 13945.0 199.112701 7198.0 201.12851 30356.0 205.102783 17943.0 208.916565 16136.0 209.097763 18145.0 211.116653 4107.0 213.129044 22209.0 214.467087 4599.0 219.117203 26745.0 221.133759 539085.0 225.092651 5394.0 227.10788 242289.0 235.11412 6311.0 237.128693 18387.0 239.144196 126112.0 239.171204 4460.0 253.123978 68211.0 255.140045 17909.0 257.153839 31162.0 271.099884 29430.0 283.134491 73248.0 300.992828 3852.0 301.144989 22729.0 345.134613 2101431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121398 PEPMASS=441.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-(2-naphthylsulfonyl)piperazinyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 INCHI=InChI=1S/C23H24N2O5S/c1-29-20-13-19(14-21(16-20)30-2)23(26)24-9-11-25(12-10-24)31(27,28)22-8-7-17-5-3-4-6-18(17)15-22/h3-8,13-16H,9-12H2,1-2H3 INCHIAUX=KFCAYWMYUVHBAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121398 SCANS=18963 50.01561 3918.0 51.02351 15913.0 53.03907 110738.0 55.018341 3627.0 55.054691 3781.0 60.436852 3575.0 65.039017 14693.0 66.046753 33647.0 66.608322 2933.0 68.026047 32892.0 68.049911 12241.0 68.997528 7601.0 69.033791 5729.0 71.459953 3161.0 77.038933 27585.0 79.018059 59387.0 79.054512 128898.0 79.059471 6053.0 81.033737 21871.0 81.070007 23860.0 82.406464 3552.0 83.049362 5585.0 83.060799 6059.0 91.054268 3741.0 92.025787 66335.0 93.033707 15375.0 94.041367 71834.0 95.049202 58936.0 103.054092 13242.0 104.755836 3912.0 105.03331 7729.0 105.044456 12686.0 107.012787 82462.0 107.048912 24214.0 109.064682 189171.0 111.043701 12352.0 118.670891 3092.0 122.036163 1238436.0 125.059639 243177.0 135.05513 72926.0 137.059341 38281.0 145.064011 4268.0 150.032013 4467.0 155.07016 2249740.0 156.074997 3371.0 165.05455 4714647.0 174.883621 3735.0 178.085999 34863.0 275.084717 4226.0 296.482513 3333.0 355.063202 5637.0 415.334351 3722.0 441.147095 352490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121399 PEPMASS=463.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-dimethoxyphenyl 4-(2-naphthylsulfonyl)piperazinyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1 INCHI=InChI=1S/C23H24N2O5S/c1-29-20-13-19(14-21(16-20)30-2)23(26)24-9-11-25(12-10-24)31(27,28)22-8-7-17-5-3-4-6-18(17)15-22/h3-8,13-16H,9-12H2,1-2H3 INCHIAUX=KFCAYWMYUVHBAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121399 SCANS=18964 75.99276 2650.0 92.386497 3640.0 112.531578 3245.0 120.776703 3175.0 122.956291 2753.0 136.218506 3369.0 157.980789 3032.0 210.438995 3573.0 222.034927 11599.0 242.798492 2856.0 301.286224 2691.0 331.037628 23287.0 463.12912 2192341.0 485.714508 3092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121400 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST50331689 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6+ INCHIAUX=RGNXWPVNPFAADO-MKMNVTDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121400 SCANS=18965 52.665859 2606.0 56.146999 2318.0 59.927589 2347.0 73.963387 2258.0 82.411537 3155.0 89.039558 11620.0 91.018822 189367.0 92.392082 2931.0 95.186783 2325.0 104.303123 2481.0 105.03463 17204.0 108.021637 3822.0 109.029358 18123.0 111.924278 3008.0 117.950256 2613.0 121.0299 3534.0 123.045242 11489.0 132.021637 21007.0 133.029526 981529.0 135.008774 196881.0 136.708069 2470.0 141.07074 5452.0 143.050446 4739.0 149.024673 5643.0 153.019226 101241.0 155.04982 3384.0 160.017349 2718.0 161.024506 23706.0 167.050339 14531.0 169.065979 47099.0 171.045151 15587.0 172.886124 12479.0 173.061111 10092.0 175.103806 2510.0 179.050964 4882.0 180.058731 4647.0 181.065857 3991.0 181.733658 2783.0 182.037323 6107.0 183.044968 18528.0 185.060501 25056.0 195.04483 42819.0 196.052628 36178.0 197.061066 59297.0 198.032227 10715.0 199.039597 29828.0 200.880936 12653.0 201.05603 37826.0 208.053146 15684.0 211.040405 36035.0 212.047302 5412.0 212.075653 2999.0 213.055786 115284.0 213.0784 5087.0 223.040558 27980.0 224.047836 51506.0 225.055969 37140.0 226.027512 18168.0 227.034821 36562.0 239.035477 11152.0 240.042572 21892.0 241.051086 56541.0 251.0354 10633.0 252.042618 14159.0 267.030792 4301.0 268.037506 13567.0 269.045715 1427640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121401 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST50331689 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6+ INCHIAUX=RGNXWPVNPFAADO-MKMNVTDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121401 SCANS=18966 50.131001 3206.0 51.023369 3482.0 53.039089 8444.0 55.018341 23884.0 65.038986 53799.0 68.99749 85124.0 71.013283 4340.0 72.937477 6564.0 73.084312 3631.0 76.582237 3857.0 77.039146 7634.0 79.054413 49703.0 81.033737 188327.0 89.038696 109565.0 91.054024 27790.0 92.026154 3976.0 93.033592 25624.0 95.013 15619.0 95.049156 17957.0 96.020683 17737.0 98.935997 4501.0 103.054153 21426.0 105.033463 298709.0 106.041107 15934.0 107.049133 134131.0 109.028473 39952.0 111.007751 6064.0 111.043694 7101.0 113.963882 7595.0 115.054039 60387.0 117.033409 54243.0 117.069801 39334.0 121.028557 74969.0 121.037613 6265.0 123.044197 14159.0 123.181168 4257.0 127.038933 15339.0 127.054161 4728.0 128.06189 17874.0 129.069595 32545.0 131.049591 36578.0 131.085419 68137.0 133.02829 49164.0 134.03653 15916.0 135.044083 146724.0 137.023361 2851519.0 139.055038 4660.0 141.069839 436633.0 144.056595 45090.0 145.039597 5809.0 145.064697 80422.0 147.043945 90027.0 147.080368 13395.0 149.023193 112093.0 150.031067 5886.0 151.038513 8051.0 152.06192 63325.0 153.069855 68732.0 155.03392 18111.0 155.049088 58977.0 155.06105 11150.0 157.064468 25666.0 157.987076 4560.0 159.080368 91833.0 161.023239 369909.0 163.039337 42906.0 167.033752 17238.0 168.056946 18014.0 169.064636 586664.0 171.079559 4198.0 172.051727 6012.0 173.059753 130038.0 175.039124 73421.0 177.018539 6613.0 181.064667 239378.0 183.044113 80316.0 184.050919 7394.0 185.05986 17619.0 187.03775 5137.0 187.07518 232773.0 189.017883 26812.0 189.054352 16774.0 193.049286 82477.0 195.876312 4377.0 196.88237 5399.0 197.059601 1114513.0 198.067963 15839.0 200.046753 150738.0 200.066528 6135.0 201.054352 253042.0 207.027313 24240.0 208.39006 6249.0 209.060379 30176.0 212.695053 4557.0 213.053604 44274.0 214.06163 13083.0 215.070114 1323855.0 224.046707 51909.0 225.054443 1700548.0 226.062164 7092.0 228.041763 7905.0 229.049515 8560.0 235.038742 3677.0 236.386459 7753.0 238.887451 5539.0 241.048264 5994.0 242.057022 21449.0 243.064651 132225.0 245.391785 18455.0 247.893997 30100.0 253.049271 439140.0 256.898346 4209.0 259.401764 3501.0 270.048889 4827.0 271.059814 6224087.0 272.21817 4768.0 287.83371 4471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121402 PEPMASS=539.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST50331689 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2cc(O)ccc21 INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-13(7-9)20-14(15(10)19)6-8-1-4-11(17)12(18)5-8/h1-7,16-18H/b14-6+ INCHIAUX=RGNXWPVNPFAADO-MKMNVTDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121402 SCANS=18967 51.906059 2387.0 60.551571 2323.0 69.197243 2638.0 73.567581 2856.0 90.295174 3027.0 91.01886 34635.0 92.392647 3182.0 98.172089 2531.0 100.257629 2649.0 104.304581 3235.0 132.021393 4029.0 133.029526 296600.0 134.998032 4409.0 135.008774 55329.0 153.019226 41387.0 169.065506 4583.0 183.043915 2880.0 195.044861 2883.0 196.053024 4460.0 197.060745 17016.0 199.040497 6647.0 201.055542 13861.0 204.940231 2974.0 208.886948 3293.0 208.905518 6539.0 211.039398 3026.0 213.055115 25565.0 224.047745 6635.0 225.05632 22379.0 227.035095 13912.0 239.035309 4291.0 240.043182 3491.0 241.050812 23829.0 269.045593 653976.0 294.381378 3087.0 302.917908 3340.0 425.701172 2816.0 449.353516 3099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121403 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC26665 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121403 SCANS=18968 66.739487 3445.0 72.010078 3470.0 77.039291 4770.0 80.078423 3538.0 81.034348 40275.0 82.3936 4671.0 89.03949 194923.0 93.034409 17051.0 95.04995 15436.0 104.026756 65378.0 104.278023 3455.0 105.034523 371246.0 107.013763 8120.0 109.029083 12427.0 118.647072 4132.0 120.021461 3783.0 121.029327 6835.0 121.360573 3143.0 133.029495 1117482.0 148.016663 83935.0 149.024368 128221.0 155.523285 3766.0 176.011597 206107.0 177.019424 9343748.0 180.006317 7033.0 244.026566 3583.0 255.55777 3446.0 261.889191 7496.0 339.072174 1491449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121404 PEPMASS=341.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC26665 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121404 SCANS=18969 53.039051 12112.0 53.723091 2513.0 57.033951 12090.0 59.10228 2940.0 61.028881 24953.0 69.033722 65803.0 73.028938 3712.0 79.054604 4325.0 81.03347 29599.0 83.012733 3471.0 83.694901 2982.0 85.028526 104375.0 87.044319 5085.0 89.038612 21358.0 95.049057 3672.0 97.028374 41373.0 99.044052 6182.0 105.03334 20906.0 107.048943 4744.0 109.02816 22728.0 117.033531 17415.0 123.043854 577102.0 126.971802 3171.0 127.039368 12092.0 130.892685 2624.0 133.028259 551911.0 135.043884 101695.0 135.055588 4170.0 145.049255 4420.0 150.950974 3641.0 151.038773 256036.0 161.022308 5806.0 179.03363 4887110.0 180.88858 6522.0 186.130066 3237.0 216.909744 3566.0 226.891281 3567.0 280.907349 3467.0 309.449646 2883.0 341.085663 128418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121405 PEPMASS=363.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC26665 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121405 SCANS=18970 50.366879 2221.0 58.334061 2340.0 66.735619 2662.0 70.600151 2509.0 72.577606 2177.0 82.387268 2593.0 86.422829 2233.0 92.363922 2755.0 130.68483 3330.0 185.041656 2438.0 201.015488 19927.0 211.305389 3552.0 211.325165 3374.0 221.07196 2588.0 230.969437 3103.0 282.818298 2516.0 283.478729 2621.0 363.067627 405949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121406 PEPMASS=679.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC26665 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1 INCHI=InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 INCHIAUX=XHCADAYNFIFUHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121406 SCANS=18971 55.790211 2556.0 63.90649 3246.0 63.92017 2862.0 66.501984 2676.0 73.958717 3225.0 91.98011 2706.0 97.804413 2866.0 100.721199 2905.0 104.292664 3786.0 133.029465 6696.0 149.659317 2888.0 155.732925 2941.0 157.464584 3107.0 176.011658 4153.0 177.019424 179522.0 230.992325 4135.0 325.986511 3126.0 339.072205 69763.0 361.054901 6515.0 507.571899 3269.0 541.104309 3026.0 654.458008 3006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121407 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sophoricoside CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ISQRJFLLIDGZEP-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121407 SCANS=18972 55.089859 3252.0 63.023659 4494.0 79.216377 3297.0 79.964203 3609.0 91.018532 13580.0 97.899841 3322.0 106.613724 2806.0 132.021835 153480.0 133.029282 4725.0 134.037216 4000.0 135.008865 51038.0 143.180161 3156.0 147.008957 4170.0 149.623428 3434.0 151.003601 7665.0 153.01947 18137.0 154.042862 5694.0 167.049728 14693.0 180.057175 13347.0 181.066528 3105.0 182.036835 4454.0 183.045166 4740.0 184.053024 22119.0 192.405426 2949.0 194.426544 3828.0 195.045151 51868.0 196.053299 47313.0 198.032181 5559.0 199.03952 5927.0 201.054337 4007.0 211.039978 201811.0 212.047791 82443.0 223.03978 109822.0 224.047913 140525.0 226.027069 90219.0 227.036255 5337.0 239.035019 499425.0 240.042938 184495.0 241.048965 4237.0 250.027542 12620.0 251.034515 3346.0 267.030029 587241.0 268.037842 2543883.0 269.04541 237006.0 282.054077 3221.0 311.058472 3332.0 428.955383 3368.0 431.098297 2466953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121408 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sophoricoside CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ISQRJFLLIDGZEP-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121408 SCANS=18973 53.002602 4773.0 53.039021 29411.0 55.018318 42077.0 57.033939 182802.0 59.04958 14610.0 60.38879 3529.0 60.720341 3425.0 61.028801 208599.0 65.039238 8113.0 66.727989 4448.0 67.018211 13311.0 67.521561 4807.0 68.997513 58485.0 69.033836 743359.0 71.013023 37704.0 71.049438 53579.0 73.028687 108755.0 76.54805 4192.0 81.033691 207084.0 82.378723 4693.0 83.013031 19444.0 83.085411 3934.0 85.028572 1710627.0 87.044029 73701.0 89.038803 3927.0 91.03923 36413.0 91.054321 128329.0 91.060753 4231.0 95.012604 4598.0 97.028397 386481.0 99.043983 94420.0 101.023216 34046.0 103.038773 43505.0 103.054626 4898.0 107.048889 6933.0 109.028358 164944.0 111.007507 31185.0 115.038857 16229.0 115.054367 19476.0 117.069229 7490.0 119.049004 64424.0 121.028259 37517.0 127.038834 290835.0 128.061951 5621.0 129.069534 7301.0 131.049347 33444.0 131.085556 5881.0 133.027985 7593.0 133.064423 7425.0 135.044235 5321.0 137.023056 6728.0 141.069855 46039.0 145.028397 130440.0 145.04921 132287.0 145.064011 18112.0 147.04364 16678.0 147.080688 21252.0 149.023285 250576.0 152.01091 5672.0 152.061783 4606.0 153.018082 626427.0 155.049774 5232.0 157.064728 6551.0 157.933853 4111.0 159.04393 95219.0 159.080032 24442.0 165.01767 59482.0 169.064545 96714.0 170.020782 16002.0 171.078903 4220.0 173.060028 25155.0 175.074921 15775.0 177.054611 4945.0 181.064621 15047.0 183.028442 14657.0 183.044083 12480.0 185.059555 14887.0 187.037994 26370.0 187.075027 50144.0 197.05928 115762.0 199.074615 7877.0 200.047546 13870.0 201.054382 24976.0 211.037643 6393.0 211.074585 5016.0 213.053436 15535.0 215.069977 533207.0 225.053452 52518.0 226.062714 6846.0 227.070419 22889.0 229.049698 8115.0 239.069061 14234.0 241.049744 14829.0 242.057037 22230.0 243.064804 423473.0 247.06015 4772.0 253.048981 295996.0 254.056824 55549.0 255.064606 46502.0 263.070312 4265.0 264.48877 4196.0 266.057281 7438.0 267.064453 21177.0 269.042908 14690.0 270.051117 16859.0 271.059631 7202131.0 286.050995 4182.0 291.064606 14940.0 295.059479 95516.0 299.054321 7552.0 307.058167 14447.0 309.074188 5199.0 313.070038 156850.0 325.071472 6454.0 337.067688 32578.0 349.072205 3958.0 397.090942 4208.0 433.115356 21441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121409 PEPMASS=455.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sophoricoside CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ISQRJFLLIDGZEP-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121409 SCANS=18974 54.32616 3797.0 55.17646 2798.0 67.027313 3544.0 69.966423 3271.0 73.93679 3772.0 76.137657 3377.0 76.312759 3425.0 78.435387 3070.0 136.181244 3996.0 148.558426 3438.0 185.041779 34811.0 293.041229 143193.0 329.049652 4116.0 356.181793 3328.0 452.584839 14885.0 455.094086 10332407.0 457.621338 15887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121410 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sophoricoside CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-3-1-9(2-4-11)12-8-29-14-6-10(23)5-13(24)16(14)17(12)25/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ISQRJFLLIDGZEP-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121410 SCANS=18975 66.739281 4063.0 69.13324 3446.0 79.146469 4310.0 81.100838 3564.0 82.39492 4371.0 85.561089 3502.0 87.36338 3502.0 132.021606 16690.0 196.053955 5292.0 208.422302 14622.0 211.040207 19668.0 223.039871 19102.0 224.047974 17106.0 226.027313 4938.0 239.03508 56182.0 240.043564 23593.0 267.03009 80667.0 268.037903 652631.0 269.045563 55487.0 431.098267 842733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121411 PEPMASS=493.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl){2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoqu inolyl)}carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C26H26N2O6S/c1-17(29)18-8-10-21(11-9-18)27-26(30)23-14-19-6-4-5-7-20(19)16-28(23)35(31,32)22-12-13-24(33-2)25(15-22)34-3/h4-13,15,23H,14,16H2,1-3H3,(H,27,30) INCHIAUX=RMDPZRXFSPONEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121411 SCANS=18976 63.96209 244810.0 67.018646 69569.0 67.022537 4635.0 68.998016 3730.0 69.033707 2988.0 69.274109 2811.0 79.952202 4610.0 79.957138 86224.0 83.013443 5592.0 93.034554 3927.0 95.013657 30573.0 108.193832 2742.0 110.000687 6749.0 111.008659 65503.0 123.008842 95929.0 123.045174 267205.0 125.024239 13881.0 134.060791 6523.0 136.383591 2756.0 137.060898 10963.0 138.032166 160664.0 139.003326 14541.0 150.516586 2957.0 153.238083 3280.0 171.706818 2579.0 181.0504 36461.0 194.274902 3142.0 201.022659 1452033.0 209.736511 5105.0 277.046234 3164.0 493.143768 5279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121412 PEPMASS=495.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl){2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoqu inolyl)}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C26H26N2O6S/c1-17(29)18-8-10-21(11-9-18)27-26(30)23-14-19-6-4-5-7-20(19)16-28(23)35(31,32)22-12-13-24(33-2)25(15-22)34-3/h4-13,15,23H,14,16H2,1-3H3,(H,27,30) INCHIAUX=RMDPZRXFSPONEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121412 SCANS=18977 50.015659 4300.0 50.386539 3448.0 51.023491 21497.0 52.998661 3113.0 53.039089 141741.0 55.018379 22804.0 55.0546 12877.0 57.033951 5163.0 65.039047 59794.0 66.046852 134241.0 66.74852 3430.0 67.018158 5287.0 67.054764 7589.0 68.026009 22631.0 68.394417 2937.0 68.997543 89819.0 69.033997 42886.0 71.049606 4259.0 75.044273 18182.0 77.038979 33253.0 78.046478 6366.0 78.338867 3301.0 79.018173 28107.0 79.054527 394866.0 81.033722 40264.0 81.070084 86806.0 82.041557 49910.0 85.028587 16449.0 91.054512 28133.0 92.025803 31202.0 92.385643 3840.0 93.033653 4804.0 94.041443 255931.0 95.012611 26688.0 95.049156 59173.0 97.028587 24596.0 98.036263 102289.0 99.044029 6965.0 105.033623 47562.0 105.044792 17081.0 107.012703 15464.0 107.049103 39857.0 108.057137 4354.0 109.028412 180264.0 109.056152 7627.0 109.064758 238083.0 110.036293 36394.0 111.007637 104121.0 111.043961 12950.0 113.023033 3903.0 113.059708 15076.0 115.054558 17789.0 117.05748 8078.0 121.028633 39957.0 122.036163 318889.0 125.022743 3254.0 125.059669 135776.0 126.031097 302123.0 130.06514 252674.0 132.08075 793937.0 135.043976 6929.0 136.076004 7577.0 137.023117 30812.0 137.059601 39805.0 138.030869 4196.0 138.068222 3418.0 140.046799 6085.0 141.054642 75113.0 144.081207 3806.0 151.072937 3503.0 153.05455 705443.0 155.070145 509347.0 165.049484 6843.0 165.065735 202075.0 169.131439 3563.0 172.075546 7456.0 178.086777 5322.0 179.058426 3455.0 194.057327 6749.0 201.021439 531090.0 223.083755 7446.0 332.094604 2005935.0 495.096008 93396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121413 PEPMASS=517.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl){2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoqu inolyl)}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C26H26N2O6S/c1-17(29)18-8-10-21(11-9-18)27-26(30)23-14-19-6-4-5-7-20(19)16-28(23)35(31,32)22-12-13-24(33-2)25(15-22)34-3/h4-13,15,23H,14,16H2,1-3H3,(H,27,30) INCHIAUX=RMDPZRXFSPONEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121413 SCANS=18978 52.709831 2840.0 53.039211 3193.0 64.45237 3268.0 79.054199 3907.0 92.386841 3491.0 104.922783 2939.0 106.589043 2830.0 128.429184 2965.0 130.06517 17328.0 132.080978 3633.0 153.05394 5248.0 185.02774 6108.0 201.050552 3326.0 514.108521 6240.0 517.140259 4819311.0 520.203186 5608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121414 PEPMASS=529.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl){2-[(3,4-dimethoxyphenyl)sulfonyl](3-1,2,3,4-tetrahydroisoqu inolyl)}carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC INCHI=InChI=1S/C26H26N2O6S/c1-17(29)18-8-10-21(11-9-18)27-26(30)23-14-19-6-4-5-7-20(19)16-28(23)35(31,32)22-12-13-24(33-2)25(15-22)34-3/h4-13,15,23H,14,16H2,1-3H3,(H,27,30) INCHIAUX=RMDPZRXFSPONEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121414 SCANS=18979 50.695728 2450.0 51.62009 2554.0 58.314899 2579.0 63.96199 63423.0 67.018471 15464.0 73.99987 2591.0 76.59185 2498.0 79.957047 34341.0 80.921982 2380.0 82.570587 3253.0 92.391533 3132.0 92.999077 2602.0 95.013657 5378.0 108.049728 2953.0 111.008759 13728.0 113.304031 2840.0 120.74337 2214.0 122.645782 2800.0 123.008759 19577.0 123.04509 85297.0 123.995949 2592.0 131.640564 2497.0 136.224655 2600.0 138.032135 52829.0 177.720718 2706.0 181.05072 12535.0 191.862946 2471.0 201.022827 505788.0 374.151031 2744.0 470.178162 2856.0 493.143921 43662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121415 PEPMASS=441.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carb oxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H20N2O4S2/c1-15(25)16-8-10-19(11-9-16)23-22(26)20-13-17-5-2-3-6-18(17)14-24(20)30(27,28)21-7-4-12-29-21/h2-12,20H,13-14H2,1H3,(H,23,26) INCHIAUX=AUGIVSDYNQWPBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121415 SCANS=18980 54.47097 3206.0 55.01841 24008.0 57.017632 2747.0 59.966721 2975.0 60.977261 2514.0 64.056427 3027.0 66.199242 2670.0 70.642181 2582.0 70.995377 28833.0 70.999199 2705.0 82.701447 2967.0 82.995323 3372.0 90.967079 21057.0 94.065422 15439.0 97.010628 16058.0 98.990013 489286.0 102.96682 3262.0 103.054047 17862.0 104.299477 3694.0 106.065788 3299.0 130.065186 1178468.0 130.96228 25600.0 131.07312 6362.0 132.080917 60310.0 136.075836 36905.0 136.225891 4240.0 146.059906 5730.0 146.956894 1428514.0 148.971893 5479.0 157.993652 3279.0 174.055069 4071.0 185.042419 5358.0 199.727951 2945.0 211.792419 2994.0 212.052979 13350.0 214.068329 14328.0 278.030243 1440282.0 294.71817 3027.0 309.474915 3520.0 338.44455 3156.0 434.61377 2928.0 441.094421 12745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121416 PEPMASS=439.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carb oxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H20N2O4S2/c1-15(25)16-8-10-19(11-9-16)23-22(26)20-13-17-5-2-3-6-18(17)14-24(20)30(27,28)21-7-4-12-29-21/h2-12,20H,13-14H2,1H3,(H,23,26) INCHIAUX=AUGIVSDYNQWPBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121416 SCANS=18981 56.980042 12760.0 68.995499 4223.0 73.254562 2247.0 82.99588 1150789.0 83.441452 2439.0 84.047623 2569.0 92.996231 2596.0 94.289627 2646.0 121.153259 2486.0 126.985947 20212.0 134.060852 2974.0 146.957779 743167.0 148.696701 2631.0 154.993225 3095.0 158.010254 2878.0 169.153976 3095.0 208.999466 12708.0 216.988159 4459.0 220.69606 2859.0 266.983978 6104.0 280.980194 3176.0 297.573639 2480.0 304.981903 5804.0 332.979706 2601.0 340.562408 2519.0 343.006042 2700.0 354.978577 33341.0 363.905457 3190.0 374.985779 4045.0 398.969147 4499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121417 PEPMASS=463.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carb oxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H20N2O4S2/c1-15(25)16-8-10-19(11-9-16)23-22(26)20-13-17-5-2-3-6-18(17)14-24(20)30(27,28)21-7-4-12-29-21/h2-12,20H,13-14H2,1H3,(H,23,26) INCHIAUX=AUGIVSDYNQWPBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121417 SCANS=18982 62.829182 3295.0 80.640541 2874.0 104.30114 3670.0 108.161507 2424.0 111.80587 2314.0 130.065933 3617.0 210.580078 4431.0 463.075409 1965233.0 481.088043 3414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121418 PEPMASS=475.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-acetylphenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carb oxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1 INCHI=InChI=1S/C22H20N2O4S2/c1-15(25)16-8-10-19(11-9-16)23-22(26)20-13-17-5-2-3-6-18(17)14-24(20)30(27,28)21-7-4-12-29-21/h2-12,20H,13-14H2,1H3,(H,23,26) INCHIAUX=AUGIVSDYNQWPBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121418 SCANS=18983 55.144619 2241.0 60.55822 2736.0 61.988049 25641.0 71.304237 3117.0 82.99604 340567.0 144.189957 2527.0 146.958054 271500.0 153.181351 2911.0 185.464569 2604.0 208.982742 5705.0 266.215057 2694.0 303.218079 2774.0 439.080048 14048.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121419 PEPMASS=246.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cerulenin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC=CCCC(=O)C1OC1C(=N)O INCHI=InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 INCHIAUX=GVEZIHKRYBHEFX-NQQPLRFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121419 SCANS=18984 54.244598 3209.0 84.959801 5814.0 92.165154 3107.0 92.376457 2915.0 96.005272 5306.0 115.856453 3394.0 132.088562 4112.0 134.105316 3282.0 158.104263 3564.0 200.151443 13949.0 246.109741 6932155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121420 PEPMASS=224.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cerulenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC=CCCC(=O)C1OC1C(=N)O INCHI=InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 INCHIAUX=GVEZIHKRYBHEFX-NQQPLRFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121420 SCANS=18985 51.099781 2225.0 53.03907 4127.0 55.018391 2805.0 55.05463 9172.0 65.038879 4843.0 67.054588 40885.0 68.049751 10872.0 69.03376 2869.0 69.070053 8770.0 70.028908 13532.0 71.012917 10112.0 71.049141 2399.0 79.054337 18269.0 80.049713 38006.0 81.070213 15539.0 82.065407 21095.0 83.048981 8256.0 84.93792 3800.0 86.023399 3382.0 91.054337 24443.0 92.049828 17553.0 93.070084 22732.0 94.065018 11441.0 95.048714 3179.0 95.08548 30721.0 96.044533 15911.0 96.93808 3169.0 98.023857 21149.0 102.947968 15624.0 105.069748 17457.0 107.085693 7845.0 108.044243 45400.0 109.101051 3381.0 110.059776 12784.0 114.948036 4328.0 117.069344 4327.0 119.085098 4893.0 122.059822 9425.0 124.039436 17247.0 124.074783 2248.0 128.062256 2890.0 132.958481 4921.0 133.100937 5008.0 136.039062 11464.0 137.095764 2528.0 137.963348 3052.0 138.054428 17665.0 142.966614 2318.0 143.085556 4008.0 145.101379 3367.0 150.05452 5464.0 150.092361 2173.0 150.127594 10835.0 152.07103 4164.0 152.364578 2259.0 153.959473 4394.0 154.049622 97983.0 154.122192 2583.0 155.974564 26561.0 160.111877 2639.0 161.095673 8693.0 164.07103 3169.0 168.06514 9565.0 176.980011 11546.0 177.956253 14755.0 177.979401 9705.0 178.08577 2997.0 178.122467 14722.0 179.105682 4658.0 188.106033 2658.0 196.132935 3397.0 200.972305 29957.0 200.994965 5506.0 206.117432 64730.0 212.00206 3540.0 224.127686 117838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121421 PEPMASS=222.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cerulenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC=CCCC(=O)C1OC1C(=N)O INCHI=InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 INCHIAUX=GVEZIHKRYBHEFX-NQQPLRFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121421 SCANS=18986 58.529411 1993.0 82.40406 2524.0 86.02494 7956.0 92.386307 3413.0 118.662407 2331.0 220.660172 2737.0 222.113434 20107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121422 PEPMASS=268.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cerulenin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC=CCCC(=O)C1OC1C(=N)O INCHI=InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1 INCHIAUX=GVEZIHKRYBHEFX-NQQPLRFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121422 SCANS=18987 55.161591 2224.0 67.707443 2168.0 79.976173 2324.0 86.881889 2585.0 92.383591 2701.0 111.133141 2458.0 136.216522 2917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121423 PEPMASS=314.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-hydroxy-1-(2-methoxyethyl)-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCn1c(C)c(C(=O)OC)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C18H19NO4/c1-11-16(18(21)23-3)14-10-15(20)12-6-4-5-7-13(12)17(14)19(11)8-9-22-2/h4-7,10,20H,8-9H2,1-3H3 INCHIAUX=OJQMJANMNHJQMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121423 SCANS=18988 59.04958 671904.0 69.332947 3030.0 75.831551 2856.0 84.959732 12834.0 92.370773 4553.0 93.101891 3045.0 104.27816 3971.0 141.069962 6109.0 153.068878 4805.0 165.068329 9243.0 166.06485 14849.0 167.072525 43000.0 167.085983 14488.0 168.080933 52231.0 169.064758 18427.0 178.063461 5252.0 179.071487 11674.0 179.08725 4259.0 180.08049 7844.0 181.064453 22859.0 181.087555 15081.0 182.057968 4049.0 182.074219 4212.0 182.094543 17402.0 183.067337 6592.0 185.047134 7809.0 192.079575 5783.0 193.088028 26188.0 194.061371 28319.0 194.096191 188149.0 195.064331 36964.0 195.08284 14453.0 195.10141 31705.0 196.075546 270653.0 196.108566 8139.0 197.083527 51355.0 198.053558 3560.0 199.062637 54900.0 204.080475 55436.0 205.088287 71839.0 206.095261 4886.0 207.067581 561590.0 208.075241 37082.0 209.08197 45675.0 210.057922 35536.0 210.090942 379009.0 210.126099 7248.0 211.062408 23303.0 211.099091 20666.0 220.075546 27174.0 221.083359 168193.0 222.055984 68705.0 222.091019 848758.0 223.062103 280782.0 223.098694 492084.0 224.070236 655655.0 224.105652 41295.0 225.111008 19872.0 232.075485 4195.0 235.061874 35573.0 236.070267 19790.0 237.078018 5553.0 238.086288 25185.0 238.121384 14393.0 239.055679 3676.0 239.066162 3301.0 239.093033 40151.0 240.065063 118797.0 240.093994 4106.0 241.073486 50792.0 242.080154 18998.0 249.078766 5345.0 250.085846 698011.0 251.094864 12715.0 253.111542 3856.0 254.08078 22013.0 254.116562 113389.0 255.088318 194267.0 255.124176 59070.0 256.095978 4218.0 266.0802 24809.0 267.088226 75503.0 268.096375 101399.0 269.099487 16234.0 270.111359 12695.0 282.111969 2806927.0 300.122711 34549.0 314.137756 1353515.0 314.187988 42890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121424 PEPMASS=313.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-hydroxy-1-(2-methoxyethyl)-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCn1c(C)c(C(=O)OC)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C18H19NO4/c1-11-16(18(21)23-3)14-10-15(20)12-6-4-5-7-13(12)17(14)19(11)8-9-22-2/h4-7,10,20H,8-9H2,1-3H3 INCHIAUX=OJQMJANMNHJQMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121424 SCANS=18989 59.049622 76587.0 60.052898 15986.0 73.94268 2920.0 85.470306 3553.0 91.054283 39207.0 104.273483 3033.0 123.984787 2663.0 149.023163 6878.0 153.069275 2964.0 155.084396 4086.0 167.07309 4424.0 177.763931 3088.0 180.080414 94983.0 181.069168 4984.0 181.08844 143328.0 182.095734 17839.0 190.185364 2974.0 191.072754 6691.0 194.058975 3918.0 194.095459 4995.0 195.06778 15859.0 195.10379 30472.0 196.075699 142873.0 196.111664 160650.0 199.062668 10264.0 205.087769 4286.0 206.096512 16677.0 207.067566 23395.0 208.075363 442200.0 209.083252 356069.0 210.091599 11566.0 212.069885 6097.0 221.080658 5554.0 222.053711 23097.0 222.090195 25176.0 223.062302 125419.0 223.095673 20643.0 224.106659 992606.0 225.075363 11208.0 226.085785 80088.0 227.090546 11322.0 236.070175 272891.0 240.065018 24437.0 240.10051 10954.0 250.085709 12884.0 253.104599 31129.0 254.080658 28834.0 254.114746 10366.0 255.088638 67149.0 255.119736 11311.0 266.0802 5635.0 268.096283 792350.0 274.024628 2928.0 282.112457 11344.0 283.114899 4881.0 285.131989 7011.0 313.129608 2107906.0 433.738342 4252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121425 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(2-ethylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1CC INCHI=InChI=1S/C17H19N5O2S/c1-3-11-7-5-6-8-12(11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=USRZGIQSGSHFNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121425 SCANS=18990 58.99538 19463.0 79.054466 5670.0 91.054131 4936.0 93.375618 2909.0 106.064941 75769.0 110.035294 4555.0 110.046967 3862.0 115.05397 3604.0 117.057152 14111.0 117.069397 5755.0 119.072922 36330.0 120.0802 6647.0 122.096512 4895.0 124.050423 4118.0 125.016586 6359.0 126.012466 4659.0 130.065002 57625.0 131.685471 3567.0 132.080795 17381.0 133.051743 7124.0 133.92392 3434.0 134.059753 44387.0 134.096161 47317.0 137.04567 268457.0 142.066071 2738.0 143.027267 3276.0 143.073135 13464.0 144.02272 3591.0 144.080627 57911.0 145.088531 11479.0 148.05098 11489.0 149.045624 38417.0 150.053345 12545.0 150.995819 6258.0 151.06131 47153.0 152.027832 26248.0 153.022781 4972.0 154.00676 38049.0 160.075424 35506.0 161.044922 3849.0 162.090942 2995.0 163.061142 3130.0 164.068298 5494.0 165.076965 12775.0 167.001816 12270.0 168.008301 3808.0 168.022568 70027.0 169.01828 13184.0 172.01738 6999.0 175.061264 134737.0 176.069183 25640.0 177.02243 3273.0 177.076752 14439.0 181.017624 1380560.0 182.038101 4024.0 193.017563 3330.0 194.026047 11972.0 195.033264 593285.0 197.048401 14111.0 209.012268 72295.0 209.048813 1244513.0 227.058624 6828.0 237.04361 2671688.0 250.074417 16766.0 267.625427 3742.0 310.245209 3758.0 340.121338 17943.0 358.131958 93739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121426 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(2-ethylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1CC INCHI=InChI=1S/C17H19N5O2S/c1-3-11-7-5-6-8-12(11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=USRZGIQSGSHFNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121426 SCANS=18991 57.97509 21296.0 60.53957 2827.0 65.014023 15656.0 65.998123 4657.0 66.746094 2950.0 72.465286 2555.0 73.952988 2386.0 74.124168 3074.0 80.02298 2354.0 82.802673 2430.0 92.025253 21507.0 92.380371 2838.0 93.010063 2324.0 93.045647 74852.0 104.290527 3895.0 123.997414 6579.0 128.168289 2670.0 134.023376 11076.0 135.031265 425185.0 136.209656 2498.0 137.005188 3764.0 145.077179 3744.0 152.028534 25498.0 158.060913 4410.0 159.068909 15554.0 161.046555 15998.0 163.062607 493123.0 165.995178 17843.0 166.044525 14084.0 167.003311 74056.0 173.046265 3784.0 179.003403 430945.0 179.057556 40203.0 192.029144 4469.0 192.049042 127926.0 193.018707 17907.0 194.02681 763873.0 195.034576 559249.0 207.033798 21628.0 207.053253 2788.0 209.050278 79496.0 209.290985 5220.0 209.313385 4052.0 211.098022 3791.0 235.029724 72274.0 254.10347 19731.0 282.135071 39376.0 310.52832 2715.0 313.113434 5338.0 356.118652 512780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121427 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(2-ethylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1CC INCHI=InChI=1S/C17H19N5O2S/c1-3-11-7-5-6-8-12(11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=USRZGIQSGSHFNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121427 SCANS=18992 53.374901 2723.0 53.38031 2507.0 61.803711 2908.0 80.481773 2361.0 82.390503 2552.0 142.554474 2985.0 216.044708 4679.0 217.013702 3972.0 218.022919 60611.0 227.054535 3412.0 259.025665 17783.0 380.11441 2331304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121428 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-ethyl-6-oxohydropurin-8-ylthio)-N-(2-ethylphenyl)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1CC INCHI=InChI=1S/C17H19N5O2S/c1-3-11-7-5-6-8-12(11)20-13(23)9-25-17-21-14-15(22(17)4-2)18-10-19-16(14)24/h5-8,10H,3-4,9H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=USRZGIQSGSHFNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121428 SCANS=18993 73.952164 3552.0 79.74707 2696.0 82.968513 3000.0 104.285278 4500.0 135.031204 15732.0 163.062912 16074.0 174.956192 4834.0 179.00351 11881.0 194.026413 29779.0 195.034836 19324.0 196.470062 2863.0 215.471375 3182.0 295.261963 3263.0 356.118896 40564.0 450.792572 4029.0 470.497437 3021.0 588.907166 3646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121429 PEPMASS=471.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino }propanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 INCHI=InChI=1S/C21H22N6O5S/c1-3-32-21(28)18(10-14-12-22-17-7-5-4-6-16(14)17)24-33(29,30)15-8-9-20(31-2)19(11-15)27-13-23-25-26-27/h4-9,11-13,18,22,24H,3,10H2,1-2H3 INCHIAUX=AWZCSMNWVIMYFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121429 SCANS=18994 50.015659 4887.0 51.023418 4609.0 55.01836 7130.0 56.04982 19207.0 57.45488 3670.0 61.623981 4291.0 63.023331 23180.0 65.038933 302556.0 66.03418 18172.0 67.018013 5399.0 67.054497 18625.0 68.012901 5516.0 68.049728 16460.0 68.997566 4428.0 69.008507 16995.0 69.033821 5626.0 77.038872 18622.0 78.034012 70373.0 78.046722 5970.0 79.018013 43824.0 79.029373 7246.0 80.013153 20208.0 80.0495 27938.0 81.033524 26913.0 81.044724 5979.0 82.028732 9677.0 83.049156 8055.0 90.033913 89449.0 91.054207 29480.0 92.0495 609964.0 93.021027 4744.0 93.033531 37434.0 93.057121 23678.0 94.028549 57827.0 94.065132 72221.0 95.012497 8236.0 95.048897 31138.0 96.044189 34777.0 99.04377 5181.0 102.03331 7098.0 102.046204 5084.0 103.05407 68402.0 104.048752 18486.0 105.044327 10486.0 106.028313 25221.0 106.052483 8036.0 106.064507 6175.0 107.036781 31666.0 107.060013 24131.0 108.031303 7077.0 108.044006 36144.0 109.01561 8722.0 109.028313 19097.0 109.051941 18933.0 110.023857 7146.0 110.051376 5729.0 110.059937 180315.0 111.031464 97427.0 111.044083 45166.0 115.054047 114115.0 116.062141 35410.0 117.044594 53738.0 117.057007 81256.0 117.069504 103299.0 118.028542 33537.0 118.053467 28713.0 118.064919 698132.0 119.023643 24017.0 119.060242 80576.0 120.044212 489996.0 121.075531 8077.0 122.023216 39735.0 122.060028 23417.0 123.055382 5053.0 123.067627 10755.0 124.03923 8237.0 124.075706 64143.0 126.054573 21613.0 128.048965 25630.0 129.044296 9363.0 129.056625 7174.0 130.064987 5450782.0 131.061035 10042.0 131.072784 277119.0 132.031448 51467.0 132.043945 26653.0 132.068939 25659.0 132.080505 281119.0 133.03894 9411.0 133.052155 10196.0 133.075974 10233.0 134.047089 150492.0 134.059677 34158.0 135.054932 78493.0 136.026627 88797.0 138.054733 27151.0 140.049286 70158.0 140.06987 74778.0 141.057114 10229.0 142.052963 14991.0 142.064896 284835.0 143.072769 1621735.0 144.044998 64933.0 144.069687 35408.0 144.080536 782818.0 145.051025 7215.0 145.064667 11699.0 145.075897 143489.0 146.059814 711192.0 146.095779 10490.0 147.018967 4923.0 147.055145 74031.0 148.021255 10830.0 148.039062 4854.0 148.062317 15998.0 149.070557 65863.0 150.04213 17858.0 151.049744 10252.0 151.086212 43617.0 155.059875 113058.0 156.067932 280602.0 156.080261 16790.0 157.075836 2350516.0 158.083649 5710534.0 159.091324 407504.0 160.075439 66669.0 161.071503 5845.0 163.049896 228677.0 163.085083 9073.0 165.065598 179074.0 167.059937 10207.0 167.081467 20486.0 168.066605 5390.0 169.05159 10605.0 169.07547 31247.0 170.027649 34783.0 170.059647 430005.0 171.054626 24162.0 172.111908 115508.0 173.07048 23753.0 174.091049 927740.0 175.032471 6675.0 175.061111 97820.0 176.016922 6632.0 176.081253 18901.0 182.070892 82972.0 183.078369 63366.0 184.06662 5489.0 184.08609 68585.0 185.070724 99769.0 186.021637 115844.0 188.069809 57774.0 195.021637 45757.0 195.054657 6555.0 197.069763 5313.0 199.085953 5196.0 203.08078 9363.0 204.080933 7302.0 207.090698 6386.0 211.016693 202420.0 213.03273 38543.0 216.101532 1931545.0 219.090698 26332.0 220.099976 8252.0 221.037445 16831.0 223.10701 5860.0 229.096848 8705.0 230.103287 6841.0 231.086655 8019.0 231.112305 176351.0 232.119659 41238.0 233.127869 4921.0 234.103912 5864.0 235.086227 7029.0 236.082153 21738.0 239.080414 5535.0 241.095917 38958.0 244.08609 25423.0 245.094757 6401.0 246.07663 7034.0 246.101654 38107.0 247.109909 7814.0 248.079605 7053.0 249.100372 5765.0 250.095657 5838.0 251.117645 10131.0 252.052017 8902.0 256.081268 5984.0 256.108704 55159.0 257.090332 8863.0 257.11554 29961.0 258.10141 9913.0 260.080811 34750.0 261.09021 22259.0 262.095245 33950.0 263.105499 19949.0 264.034119 6724.0 272.080811 16415.0 273.087341 51936.0 273.116028 6486.0 274.097534 20564.0 276.112427 73951.0 277.120239 8810.0 278.127808 90273.0 280.143311 9917.0 288.112579 37005.0 289.1138 9366.0 290.12439 7159.0 292.108124 9081.0 293.06134 5643.0 297.070099 8520.0 305.138336 78046.0 307.154205 53985.0 314.080231 22868.0 316.108948 4697.0 320.136963 7043.0 334.117126 6264.0 342.089172 22153.0 352.072327 7966.0 353.158691 18037.0 362.152527 33492.0 369.100647 471539.0 379.176392 41148.0 397.05127 8238.0 397.106598 153332.0 426.109467 5395.0 443.138397 46454.0 471.143585 21889.0 472.661713 5417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121430 PEPMASS=469.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino }propanoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 INCHI=InChI=1S/C21H22N6O5S/c1-3-32-21(28)18(10-14-12-22-17-7-5-4-6-16(14)17)24-33(29,30)15-8-9-20(31-2)19(11-15)27-13-23-25-26-27/h4-9,11-13,18,22,24H,3,10H2,1-2H3 INCHIAUX=AWZCSMNWVIMYFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121430 SCANS=18995 55.159302 2926.0 63.961979 27739.0 64.969933 19141.0 65.013947 34558.0 65.99807 57193.0 68.99778 6999.0 69.020447 6437.0 69.045479 5615.0 71.106003 3543.0 76.01889 6202.0 79.957069 159481.0 91.030113 19425.0 92.38681 4953.0 93.009392 15837.0 95.013802 24914.0 98.00074 15269.0 104.294998 3345.0 108.009453 13490.0 108.045189 6519.0 109.016853 20077.0 116.050598 3909.0 117.045769 51229.0 119.025223 65690.0 120.045242 25308.0 121.040909 5159.0 122.024437 3202.0 123.008812 95408.0 132.032883 732175.0 133.040604 24373.0 134.012222 45625.0 135.020004 521474.0 136.004013 6526.0 136.039917 15669.0 145.040955 6926.0 146.036194 7148.0 147.009048 5913.0 147.02005 501445.0 147.043884 28725.0 147.056305 536745.0 148.027817 286727.0 149.035446 57140.0 154.053696 3127.0 156.012955 26184.0 162.028717 4739.0 162.043411 53541.0 162.057419 4188.0 163.015213 121540.0 163.051315 240406.0 164.003189 5482.0 178.992203 12665.0 181.00798 5247.0 184.007523 59652.0 186.055313 3912.0 191.046204 4258.0 195.995117 63672.0 197.003128 5919.0 211.019119 740243.0 226.029388 38614.0 226.97728 24154.0 239.024536 56123.0 239.050568 55513.0 249.99324 5779.0 260.082031 4593.0 265.016754 19552.0 280.040833 4580.0 293.022369 13213.0 340.076294 7654.0 352.063049 5173.0 366.154877 3324.0 367.086639 36201.0 423.089478 4846.0 426.101013 25049.0 441.067841 3063.0 441.124023 268660.0 469.130096 288347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121431 PEPMASS=515.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino }propanoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 INCHI=InChI=1S/C21H22N6O5S/c1-3-32-21(28)18(10-14-12-22-17-7-5-4-6-16(14)17)24-33(29,30)15-8-9-20(31-2)19(11-15)27-13-23-25-26-27/h4-9,11-13,18,22,24H,3,10H2,1-2H3 INCHIAUX=AWZCSMNWVIMYFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121431 SCANS=18996 82.406639 2886.0 109.131363 2799.0 119.024818 3207.0 123.009361 5041.0 132.032913 45829.0 135.020004 51077.0 146.961258 43714.0 147.020218 30561.0 147.056396 56802.0 148.028107 16199.0 163.015396 4327.0 163.051361 24720.0 174.956009 75312.0 184.008179 4553.0 195.994324 4649.0 207.799332 11723.0 211.019592 41834.0 230.249634 2883.0 239.024704 3081.0 242.943008 34500.0 256.63736 3437.0 274.799408 2601.0 280.040802 2905.0 303.226074 4639.0 310.931702 12445.0 368.799316 2775.0 441.125122 31599.0 469.130127 123941.0 937.768799 3053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121432 PEPMASS=493.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino }propanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1 INCHI=InChI=1S/C21H22N6O5S/c1-3-32-21(28)18(10-14-12-22-17-7-5-4-6-16(14)17)24-33(29,30)15-8-9-20(31-2)19(11-15)27-13-23-25-26-27/h4-9,11-13,18,22,24H,3,10H2,1-2H3 INCHIAUX=AWZCSMNWVIMYFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121432 SCANS=18997 56.877071 2539.0 70.205627 2729.0 81.7668 2999.0 82.39286 2478.0 104.279846 3191.0 130.064941 5797.0 171.052292 3676.0 186.03801 2714.0 210.033188 4743.0 235.01506 11051.0 250.026016 5745.0 255.111038 3691.0 334.046417 37420.0 391.084106 23520.0 437.088715 20225.0 465.119568 1516325.0 493.124573 4697.0 506.144165 6541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121433 PEPMASS=351.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Prostaglandin E2 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121433 SCANS=18998 54.007542 2166.0 57.034309 13820.0 57.058651 2410.0 59.013481 20946.0 61.821018 2635.0 65.039459 4642.0 67.283501 2441.0 68.639954 2561.0 73.954483 2065.0 82.403526 2923.0 95.050331 16313.0 97.065842 3160.0 106.042412 9855.0 107.050308 14739.0 109.065971 24396.0 113.097328 33713.0 121.066277 13204.0 123.082062 3560.0 135.081497 17869.0 159.081894 5570.0 161.097534 10757.0 163.113464 4827.0 163.342041 2523.0 165.0177 2467.0 173.097641 3648.0 174.104935 3966.0 175.1129 26860.0 187.113464 5270.0 188.122665 2853.0 189.128555 79811.0 191.144363 13024.0 203.145706 2742.0 204.115479 5672.0 207.100739 2775.0 217.160553 13184.0 233.118118 34274.0 235.13504 11361.0 269.190918 2616.0 271.206665 187591.0 289.215637 2687.0 315.196808 152808.0 333.20694 128256.0 333.250824 4877.0 351.219788 5135.0 458.414154 2575.0 506.83313 2543.0 543.762634 2762.0 573.550598 2473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121434 PEPMASS=335.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Prostaglandin E2 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121434 SCANS=18999 50.370621 2711.0 53.039082 10598.0 55.018421 23424.0 55.054699 42868.0 55.22002 2994.0 57.034111 4027.0 57.07037 23679.0 61.586021 2332.0 65.038986 10148.0 67.054626 146586.0 69.07029 40848.0 71.01313 93140.0 71.049377 10658.0 71.085854 13751.0 73.028809 2933.0 73.953117 2867.0 76.800697 3006.0 77.232697 2229.0 79.049797 4409.0 79.054543 89784.0 80.023697 2662.0 81.033707 6049.0 81.064873 4411.0 81.070168 118553.0 82.022049 2302.0 83.049278 16031.0 83.08564 12487.0 85.064903 13796.0 85.102089 2767.0 87.044258 28761.0 91.054398 106782.0 92.378242 4050.0 93.070007 94501.0 95.049217 30880.0 95.085709 63091.0 97.064774 24705.0 97.101097 4409.0 99.080704 4260.0 103.053886 4778.0 105.069908 99087.0 107.049133 22440.0 107.08564 46524.0 109.064636 15549.0 109.101547 20515.0 111.043983 3445.0 111.080162 5655.0 115.03904 4437.0 115.054283 4162.0 116.061211 3228.0 117.069878 68442.0 118.655907 3254.0 119.04924 5454.0 119.085541 69123.0 121.064529 16321.0 121.101288 38218.0 123.080368 18865.0 123.116524 5037.0 128.061829 10446.0 129.069946 46496.0 131.085526 76481.0 133.064911 22411.0 133.101318 38019.0 135.080658 19498.0 135.116409 13745.0 137.095963 3457.0 139.074936 3255.0 141.069992 23791.0 142.077713 4178.0 143.085464 39389.0 145.065094 21263.0 145.100922 61195.0 147.080383 34186.0 147.116989 23632.0 149.096039 17764.0 149.132553 5695.0 151.075775 5048.0 151.111969 4522.0 152.062515 2762.0 154.077682 5679.0 155.08519 38503.0 157.063934 3826.0 157.101166 32049.0 159.080032 18118.0 159.116455 21556.0 161.095947 17170.0 161.132462 10962.0 163.074783 3756.0 163.112 6349.0 163.148575 4724.0 167.085709 12222.0 167.106628 4893.0 169.100952 33829.0 171.080246 11645.0 171.11676 26549.0 173.096283 28782.0 173.132385 12993.0 175.111633 9773.0 175.148026 4090.0 177.090683 3750.0 181.101486 5323.0 183.080551 11271.0 183.11644 21527.0 185.095917 15348.0 185.132248 6524.0 187.111374 14088.0 187.148407 14123.0 189.091003 13989.0 189.127151 4838.0 191.105576 4469.0 191.142502 4904.0 193.101242 4440.0 197.09639 5224.0 197.132767 10498.0 201.090363 5230.0 201.127167 20647.0 201.162415 4048.0 203.106445 5091.0 203.14209 5344.0 203.17868 6431.0 207.099258 4779.0 207.138962 3774.0 209.684525 4468.0 211.112152 6408.0 211.149185 4330.0 215.106537 13108.0 215.142853 18848.0 217.158585 4352.0 219.099792 3838.0 221.154114 3068.0 225.127914 4181.0 227.179077 23072.0 229.122635 4467.0 229.194794 26712.0 233.153549 5420.0 245.190598 37865.0 247.20517 25560.0 253.195023 14176.0 255.174164 14320.0 257.189148 16602.0 263.202026 20984.0 265.215851 37843.0 271.205078 39957.0 273.184082 31392.0 275.200592 6283.0 281.189148 57702.0 289.216278 21152.0 291.195221 20995.0 299.199982 145392.0 317.210663 115238.0 335.125244 17849.0 335.220856 86573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121435 PEPMASS=375.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Prostaglandin E2 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121435 SCANS=19000 55.535912 3008.0 56.96563 3223.0 66.739182 4194.0 83.472 2804.0 95.08548 2409.0 133.041489 3225.0 177.377914 2815.0 230.813538 2789.0 251.83786 3037.0 270.242096 37361.0 357.204254 69618.0 375.213867 2538669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121436 PEPMASS=703.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Prostaglandin E2 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 INCHIAUX=XEYBRNLFEZDVAW-ARSRFYASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121436 SCANS=19001 57.03434 14564.0 58.954811 3472.0 59.01339 29228.0 64.391121 3364.0 65.039673 6019.0 66.748444 3558.0 71.657578 3183.0 81.034523 4306.0 92.383057 3989.0 95.050407 19902.0 106.042549 13385.0 107.050461 17248.0 109.065727 30993.0 113.097397 44258.0 119.050362 5079.0 121.066231 21564.0 123.04258 3294.0 123.081444 3473.0 135.081909 27125.0 137.097137 4727.0 159.081268 4477.0 161.097763 13714.0 163.112915 5636.0 173.097122 6693.0 175.11319 25726.0 185.097824 4241.0 187.113464 16740.0 189.12851 110117.0 191.144348 17127.0 204.116699 13398.0 208.09848 6525.0 208.121262 11752.0 217.159714 16722.0 233.118225 75154.0 235.133713 17994.0 243.175995 4196.0 269.193268 4545.0 271.206757 206148.0 294.414551 3602.0 309.82312 3714.0 315.196716 429501.0 333.207184 335618.0 351.217407 229114.0 638.16095 3571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121437 PEPMASS=309.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=picrotin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 INCHIAUX=RYEFFICCPKWYML-QCGISDTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121437 SCANS=19002 64.616531 2369.0 65.039383 4792.0 68.997833 2250.0 69.016434 2559.0 69.034279 3970.0 71.049744 21469.0 73.967407 2973.0 79.054863 2499.0 81.034279 4104.0 83.04995 10634.0 85.822571 2913.0 91.210831 2100.0 93.034393 9915.0 95.050301 4580.0 98.350777 2217.0 107.050163 23899.0 109.029488 252657.0 109.065941 24815.0 110.037064 3578.0 111.045143 166256.0 115.956718 2162.0 117.070709 3300.0 117.349632 2623.0 119.0867 3152.0 121.065788 5456.0 123.044594 17583.0 124.215042 2302.0 125.060493 15085.0 127.076187 4541.0 130.042282 2535.0 133.065735 2865.0 135.045105 3330.0 135.081848 26239.0 136.234192 2520.0 137.024399 287419.0 137.060516 5099.0 143.049683 12133.0 145.065857 18153.0 146.036896 2893.0 146.962051 3105.0 148.053162 4375.0 150.954819 2497.0 161.060776 24446.0 163.07634 14762.0 163.264267 2491.0 164.084946 2706.0 165.056305 2596.0 171.066605 12987.0 175.112396 12291.0 177.091293 2829.0 177.128128 12492.0 179.071747 18737.0 189.055908 14712.0 193.123291 49724.0 207.065964 15463.0 216.923767 4977.0 219.100739 3390.0 221.117844 3526.0 237.113113 52139.0 250.151764 2310.0 251.057907 5646.0 281.102783 23804.0 309.097778 331346.0 466.597595 2905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121438 PEPMASS=333.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=picrotin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 INCHIAUX=RYEFFICCPKWYML-QCGISDTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121438 SCANS=19003 51.881538 2249.0 82.400597 2255.0 118.66153 3409.0 130.045853 2490.0 177.912598 2894.0 333.093964 1343757.0 351.104736 67416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121439 PEPMASS=619.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=picrotin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 INCHIAUX=RYEFFICCPKWYML-QCGISDTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121439 SCANS=19004 55.018421 6118.0 57.034191 8906.0 59.013359 15016.0 63.65118 3626.0 65.039253 20860.0 66.752563 4993.0 66.756462 3406.0 67.018669 7848.0 69.034286 14525.0 71.013474 4196.0 71.049927 105951.0 79.055153 21735.0 81.03437 25054.0 83.013969 6536.0 83.050049 61098.0 87.00869 15446.0 93.034439 39358.0 95.013718 25629.0 95.050209 18956.0 97.02948 19055.0 97.065804 3860.0 106.042641 15201.0 106.674728 3521.0 107.050209 120651.0 108.021477 16595.0 109.029472 1208797.0 109.065811 89697.0 111.04512 833381.0 111.063721 5160.0 115.055573 6381.0 117.070938 23082.0 119.050003 9169.0 119.086967 26257.0 120.057823 4811.0 121.029442 4543.0 121.065697 58550.0 122.037079 22374.0 123.045143 74740.0 123.054443 6557.0 125.02462 14660.0 125.060883 65612.0 127.040443 3637.0 127.076103 27925.0 130.042252 24840.0 133.064896 26961.0 134.037079 7858.0 135.045044 48977.0 135.081528 102821.0 136.236145 3617.0 137.024323 1305375.0 137.06102 18925.0 139.039764 14600.0 142.026901 5671.0 143.050186 83537.0 144.058838 4006.0 145.029388 6885.0 145.065735 111326.0 146.037247 8224.0 147.044922 6988.0 148.053009 50993.0 149.096436 6068.0 151.039886 6924.0 151.076431 15941.0 155.03389 4819.0 159.081802 4484.0 159.117233 4582.0 161.060623 96293.0 163.076202 51655.0 165.055099 6850.0 165.091232 4912.0 171.066284 47971.0 174.031708 14535.0 175.112564 56990.0 177.092209 18829.0 177.128052 42054.0 177.745926 3839.0 178.099564 6676.0 179.071167 47232.0 189.055573 55497.0 193.123337 192970.0 203.107773 22498.0 207.06604 53567.0 209.153458 13562.0 219.102234 8868.0 221.118042 16050.0 237.1129 106434.0 247.096146 8754.0 251.056137 16597.0 281.103149 68459.0 309.097931 3594585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121440 PEPMASS=311.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=picrotin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 INCHIAUX=RYEFFICCPKWYML-QCGISDTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121440 SCANS=19005 53.039131 3685.0 55.018291 12468.0 55.054699 3920.0 56.965309 6386.0 59.049629 131611.0 65.039017 3795.0 67.054604 24251.0 68.997414 3447.0 69.033722 13930.0 69.070297 15222.0 71.769409 2495.0 79.054543 44688.0 81.070122 15968.0 83.012779 13770.0 83.049339 6145.0 85.028603 44910.0 85.064934 3985.0 91.05426 53480.0 93.070023 28134.0 95.049408 25467.0 97.065033 22333.0 98.975349 4225.0 103.053802 10991.0 105.033699 3284.0 105.069893 78813.0 107.049042 65090.0 107.085617 29313.0 109.028648 10359.0 109.065002 34759.0 109.102333 2389.0 111.04406 15729.0 111.080116 3514.0 112.051643 2876.0 113.059464 2890.0 115.054253 34244.0 116.061691 3087.0 116.176132 2497.0 117.069778 69878.0 119.048233 3427.0 119.085457 65781.0 120.37133 2333.0 121.064667 29907.0 121.101547 17873.0 123.04406 21132.0 123.079849 4798.0 125.059502 15834.0 127.038612 4680.0 128.061966 17044.0 129.069641 30000.0 130.077667 12702.0 131.048981 4042.0 131.085556 43468.0 132.056076 3600.0 133.064774 25409.0 133.101059 35966.0 135.044022 24058.0 135.080383 25579.0 135.116837 3591.0 136.181961 2628.0 137.023407 3172.0 137.059906 12525.0 137.096054 10810.0 139.039154 4230.0 139.075592 18090.0 141.070282 11037.0 142.077408 28428.0 143.050903 2598.0 143.085281 17609.0 144.093445 5372.0 145.064804 73054.0 145.101074 79272.0 146.072372 2611.0 147.0439 11480.0 147.080475 35324.0 147.116882 65005.0 149.059357 5470.0 149.096664 24254.0 151.038559 26212.0 153.018036 14512.0 153.054581 5341.0 153.070831 3022.0 154.021027 3485.0 155.070358 36496.0 155.085281 10863.0 157.101166 27471.0 158.072601 4077.0 159.080856 33063.0 159.116852 14391.0 160.088089 4227.0 161.012375 3071.0 161.059845 48617.0 161.095703 31560.0 163.075378 48248.0 163.111496 19379.0 165.091125 14695.0 170.07132 3348.0 172.087952 5231.0 173.059158 25598.0 173.095901 36759.0 175.075256 10003.0 175.111755 55889.0 177.054626 4472.0 177.090775 14808.0 177.126862 4257.0 179.070724 4815.0 183.08078 11343.0 185.096191 31230.0 187.075378 11534.0 187.111526 29157.0 188.08197 3631.0 189.054245 24195.0 189.091705 5376.0 191.070038 10451.0 191.10643 15073.0 193.121735 16719.0 201.090668 55815.0 203.1064 63165.0 205.085861 11186.0 205.122025 18514.0 207.065079 4348.0 209.080246 5671.0 211.075409 3825.0 213.08963 4290.0 219.101501 50821.0 221.116745 4932.0 229.085602 31056.0 231.10112 31077.0 233.080704 5055.0 237.111359 5366.0 247.095581 48964.0 249.11142 21369.0 251.091431 5263.0 253.070969 4606.0 257.0802 16602.0 265.106781 59965.0 269.100952 4649.0 273.074615 4262.0 274.078278 4696.0 275.091217 25124.0 293.10144 47249.0 311.111328 57911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121441 PEPMASS=293.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=picrotin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C INCHI=InChI=1S/C15H18O7/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9/h5-9,18-19H,4H2,1-3H3/t5-,6+,7-,8-,9-,13-,14-,15+/m1/s1 INCHIAUX=RYEFFICCPKWYML-QCGISDTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121441 SCANS=19006 50.93428 2722.0 53.038979 5196.0 55.018311 14903.0 55.054581 5539.0 59.04961 216489.0 59.18174 2165.0 65.038727 4581.0 65.811577 2474.0 67.018143 4660.0 67.054642 24197.0 69.033791 28263.0 69.070084 11019.0 71.012947 18631.0 77.038918 3310.0 79.054512 45593.0 81.033737 14503.0 81.07003 25801.0 83.013062 6825.0 83.049423 21571.0 85.028877 3412.0 91.054329 90435.0 93.033836 3964.0 93.070221 31068.0 95.049217 24476.0 97.05867 2926.0 97.064796 22644.0 99.007782 15566.0 102.807663 3113.0 103.054237 22265.0 105.033363 4324.0 105.069847 214320.0 105.113098 3005.0 107.049004 16791.0 107.085442 31210.0 109.064949 38299.0 111.04406 20664.0 113.059593 19495.0 115.054207 93172.0 116.062218 6955.0 117.069794 326372.0 118.077316 3445.0 119.048798 12263.0 119.085503 131180.0 121.028831 2833.0 121.064873 55881.0 121.10125 20090.0 123.007927 5295.0 123.043953 18088.0 123.080193 11327.0 125.059631 17412.0 128.062119 43843.0 129.069778 84888.0 130.07785 24553.0 131.049179 14526.0 131.085449 94148.0 132.09346 3924.0 133.064758 89558.0 133.101105 82939.0 135.044022 14358.0 135.080154 28746.0 135.116318 4485.0 137.023697 3423.0 137.059586 19322.0 139.038757 6346.0 139.075394 11328.0 141.05864 2954.0 141.069748 30774.0 142.077728 125624.0 143.048782 4492.0 143.085434 51146.0 144.056854 5836.0 144.093567 6308.0 145.064743 313550.0 145.101044 123245.0 146.072296 24377.0 147.043991 11753.0 147.080582 51701.0 147.116745 68445.0 148.050766 3610.0 148.0867 3475.0 149.059708 7064.0 149.095932 53609.0 151.038284 5838.0 151.07605 4357.0 152.062393 3797.0 153.054581 17688.0 153.069778 16710.0 154.078125 4665.0 155.033524 4496.0 155.071304 6692.0 155.085236 54345.0 157.064651 10514.0 157.100952 115978.0 158.072708 29040.0 159.044022 6826.0 159.080307 91322.0 159.116882 5862.0 160.053284 3029.0 160.088364 30356.0 161.059753 104310.0 161.09581 128991.0 162.000061 2708.0 163.03862 6805.0 163.075134 79790.0 163.110809 10099.0 165.055344 4660.0 165.069641 10226.0 165.092072 10689.0 167.085052 13567.0 168.056778 6820.0 169.064072 5107.0 169.10083 3384.0 170.072449 13169.0 171.044144 4336.0 171.080505 22827.0 172.088196 6698.0 173.059692 22662.0 173.096008 136977.0 174.102844 2811.0 175.075287 24903.0 175.111618 85994.0 177.054688 5251.0 177.090881 19879.0 179.034775 2973.0 179.069504 6844.0 179.106415 3583.0 183.080093 60579.0 185.095825 91013.0 185.113693 3016.0 186.066132 3973.0 187.074997 56477.0 187.112244 11923.0 188.082825 14886.0 189.054459 72072.0 189.091049 6485.0 191.071579 9804.0 191.10611 21574.0 193.085098 6116.0 201.090836 124793.0 203.071396 6591.0 203.106491 141126.0 205.085236 36087.0 207.064407 4230.0 211.075027 24751.0 213.091019 19498.0 215.070557 12699.0 219.101364 71885.0 221.116776 5563.0 229.085541 104819.0 231.101181 31851.0 233.080673 13391.0 239.068649 4358.0 247.067169 6830.0 247.096252 212759.0 249.111603 11457.0 257.080475 32154.0 265.107239 32061.0 275.09079 66477.0 293.101532 835100.0 311.113098 5358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121442 PEPMASS=416.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-3-indol-3-yl-N-(2-methylphenyl)propanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OC(C)(C)C INCHI=InChI=1S/C23H27N3O3/c1-15-9-5-7-11-18(15)25-21(27)20(26-22(28)29-23(2,3)4)13-16-14-24-19-12-8-6-10-17(16)19/h5-12,14,20,24H,13H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=LVULSZKYKCWUMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121442 SCANS=19007 69.033836 4324.0 71.09259 2987.0 75.677307 2761.0 82.405998 3602.0 82.642128 2976.0 91.054428 48058.0 92.057899 23069.0 103.054863 4410.0 107.085732 6342.0 117.070168 7416.0 118.07354 4960.0 118.672096 3197.0 119.085571 1017707.0 120.08889 581455.0 120.099037 7554.0 130.064957 4783.0 133.064972 6859.0 134.068024 5696.0 135.080673 4910.0 141.08371 3244.0 186.076263 31380.0 209.689987 9516.0 316.141724 4348113.0 317.608765 3693.0 416.194 1410667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121443 PEPMASS=394.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-3-indol-3-yl-N-(2-methylphenyl)propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OC(C)(C)C INCHI=InChI=1S/C23H27N3O3/c1-15-9-5-7-11-18(15)25-21(27)20(26-22(28)29-23(2,3)4)13-16-14-24-19-12-8-6-10-17(16)19/h5-12,14,20,24H,13H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=LVULSZKYKCWUMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121443 SCANS=19008 55.497421 2788.0 60.54797 3706.0 64.938316 3132.0 73.965874 3260.0 91.054489 15958.0 92.392883 3500.0 93.057457 15443.0 106.065292 7029.0 108.080833 194171.0 115.054329 23966.0 117.057243 38018.0 118.065247 42074.0 120.080833 5765.0 130.065216 838077.0 132.080841 1020742.0 134.060379 13996.0 136.238434 3032.0 142.065247 91566.0 143.073257 3272.0 144.080841 28492.0 146.060242 43743.0 148.075989 4810.0 156.080841 15801.0 158.059952 5682.0 159.091751 2034198.0 160.075653 115398.0 169.076035 22639.0 170.060013 191110.0 170.076538 6457.0 185.071777 10406.0 187.087173 27669.0 203.080841 4266.0 221.985626 3503.0 231.076797 26481.0 249.13858 36860.0 277.133392 343209.0 294.15979 755388.0 338.150726 5629.0 350.090424 5022.0 358.072052 3111.0 394.085907 23586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121444 PEPMASS=392.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-3-indol-3-yl-N-(2-methylphenyl)propanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OC(C)(C)C INCHI=InChI=1S/C23H27N3O3/c1-15-9-5-7-11-18(15)25-21(27)20(26-22(28)29-23(2,3)4)13-16-14-24-19-12-8-6-10-17(16)19/h5-12,14,20,24H,13H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=LVULSZKYKCWUMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121444 SCANS=19009 52.838428 2650.0 70.598511 2241.0 72.008812 55898.0 74.622742 2652.0 81.993103 5964.0 94.140442 2676.0 95.612587 2521.0 106.066116 218872.0 106.178123 2656.0 116.050507 21615.0 118.670738 2650.0 130.065826 2662.0 132.045486 86936.0 134.061234 19841.0 140.050568 9119.0 142.066132 145700.0 143.061127 2371.0 146.060974 6199.0 161.072083 179781.0 168.045685 52462.0 178.169708 2410.0 188.059113 97604.0 189.066925 109948.0 210.015945 6060.0 214.837845 2409.0 247.124527 5780.0 275.118927 68556.0 318.124573 437688.0 391.982941 2399.0 392.196014 12949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121445 PEPMASS=438.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(tert-butoxy)carbonylamino]-3-indol-3-yl-N-(2-methylphenyl)propanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OC(C)(C)C INCHI=InChI=1S/C23H27N3O3/c1-15-9-5-7-11-18(15)25-21(27)20(26-22(28)29-23(2,3)4)13-16-14-24-19-12-8-6-10-17(16)19/h5-12,14,20,24H,13H2,1-4H3,(H,25,27)(H,26,28) INCHIAUX=LVULSZKYKCWUMQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121445 SCANS=19010 57.353729 2668.0 60.552341 2827.0 72.008789 3646.0 82.259018 3067.0 87.558052 2868.0 92.398354 2932.0 106.065987 11293.0 107.37542 2133.0 109.102173 2132.0 132.046799 7945.0 136.241379 2619.0 142.066315 19253.0 161.072083 13974.0 168.045471 5437.0 178.827713 2419.0 188.04277 2693.0 188.059128 19302.0 189.067657 13240.0 209.056763 11282.0 209.077591 2604.0 275.119568 5708.0 318.124603 99700.0 392.197723 4515.0 394.910309 2604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121446 PEPMASS=237.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-8-morpholin-4-ylhydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(N3CCOCC3)[nH]c2[nH]1 INCHI=InChI=1S/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16) INCHIAUX=NYDOHXMVJHDKNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121446 SCANS=19011 55.02969 28212.0 56.05006 27678.0 57.045311 58944.0 60.056332 24185.0 64.724213 11660.0 66.735817 16116.0 68.050003 30170.0 69.045013 138400.0 69.460251 13766.0 70.04052 12426.0 70.06572 50379.0 70.562187 13764.0 72.04467 25129.0 80.050003 14402.0 81.044922 69772.0 82.040367 67989.0 82.052597 95031.0 84.044632 18024.0 85.051529 21210.0 86.034843 20339.0 86.060226 251842.0 87.055618 56894.0 88.075912 21575.0 94.039917 112444.0 95.035347 26756.0 96.055878 142859.0 97.039993 17900.0 97.050941 447387.0 97.057907 21889.0 97.076248 16183.0 98.035042 64320.0 98.059723 24248.0 106.040283 20123.0 107.035049 18585.0 107.047737 17715.0 108.055771 53724.0 109.039688 49757.0 109.050636 14580.0 110.035248 18153.0 111.055672 14376.0 111.065987 20983.0 112.050682 30360.0 112.061478 52766.0 113.070847 740732.0 114.054337 15663.0 115.08667 116183.0 121.050781 207578.0 122.071617 26086.0 123.029549 111790.0 123.056099 35000.0 123.066277 391714.0 124.050453 72959.0 124.060989 19735.0 125.045807 776806.0 125.055931 30350.0 125.070953 210904.0 125.081207 27322.0 134.034821 82257.0 135.03064 14607.0 135.066711 103792.0 136.061966 57053.0 137.045853 31878.0 137.057266 28988.0 137.081955 17109.0 138.066254 114761.0 138.777527 14434.0 139.061432 12217.0 140.056671 99134.0 140.081787 105076.0 142.062927 13109.0 143.828033 13047.0 146.046127 20760.0 148.061691 616138.0 149.045853 172238.0 149.069397 29190.0 149.081345 32135.0 149.863968 15424.0 150.041351 15527.0 150.06572 98194.0 150.077713 226379.0 151.048782 86104.0 151.061234 1057382.0 152.056824 229189.0 152.082001 74846.0 153.040207 14745.0 153.090271 21346.0 162.040634 93530.0 162.077545 158468.0 164.056854 85890.0 165.051971 232095.0 165.06488 53764.0 165.077133 446028.0 166.05986 92124.0 166.072983 51049.0 167.058884 102291.0 167.092667 3123327.0 169.071945 170192.0 169.108322 349990.0 174.024841 29463.0 174.041077 540044.0 174.077255 55530.0 175.073013 122859.0 176.056564 2469294.0 177.077057 85258.0 178.060196 178119.0 178.83548 14815.0 179.067429 638050.0 180.051559 91371.0 181.059677 18532.0 181.084457 16463.0 191.067413 579426.0 191.086136 19910.0 192.088394 4355661.0 193.083145 2523368.0 194.067307 1424300.0 194.103134 1065895.0 194.510788 15759.0 195.087479 1401805.0 202.072647 149183.0 205.082886 25220.0 207.060928 13251.0 208.069687 26064.0 209.077744 68961.0 209.114731 178335.0 210.098694 13391.0 213.097855 277633.0 213.922913 51527.0 219.098755 340055.0 220.082748 8042033.0 235.094208 227179.0 237.109192 51349972.0 238.093033 1988706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121447 PEPMASS=235.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-8-morpholin-4-ylhydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(N3CCOCC3)[nH]c2[nH]1 INCHI=InChI=1S/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16) INCHIAUX=NYDOHXMVJHDKNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121447 SCANS=19012 66.005707 4493.0 66.009338 87682.0 66.746773 2713.0 67.875237 2362.0 69.008972 28159.0 73.044456 2526.0 73.956749 3031.0 78.009369 6281.0 80.772392 2715.0 82.40538 2725.0 92.383812 3582.0 103.919693 4063.0 104.012756 4459.0 104.290367 2710.0 106.028687 4856.0 113.181587 2425.0 118.664818 3434.0 119.036179 19533.0 120.031067 4439.0 121.015106 4732.0 121.039101 4372.0 122.023582 5188.0 123.03138 5965.0 135.066879 4985.0 136.219727 2873.0 138.067047 30299.0 144.030838 2559.0 146.047226 28882.0 147.054977 45173.0 148.063232 9275.0 149.034851 2609.0 160.062393 21960.0 162.077713 21461.0 163.037582 4090.0 163.062302 14943.0 164.044754 18534.0 165.029129 14507.0 165.077103 2869.0 166.022797 2512.0 166.03717 18518.0 174.042938 20765.0 174.077805 5003.0 177.052643 10765.0 181.073074 21134.0 183.088898 4496.0 184.255264 2840.0 188.0578 86483.0 190.06073 48636.0 191.068954 21737.0 192.089401 105027.0 193.073196 87867.0 200.057816 27504.0 205.084503 54465.0 211.083847 170961.0 212.811234 2777.0 217.083908 24338.0 218.068405 792467.0 235.095062 2212943.0 237.063202 6150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121448 PEPMASS=259.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-8-morpholin-4-ylhydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(N3CCOCC3)[nH]c2[nH]1 INCHI=InChI=1S/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16) INCHIAUX=NYDOHXMVJHDKNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121448 SCANS=19013 66.73999 2117.0 84.959419 2935.0 90.631233 2171.0 92.368462 3368.0 104.273087 2382.0 118.645767 2684.0 128.861115 2571.0 142.861786 2182.0 160.945068 2176.0 177.759369 2297.0 206.382263 2154.0 259.091217 877744.0 272.268127 2147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121449 PEPMASS=281.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-8-morpholin-4-ylhydropurin-6-one CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(N3CCOCC3)[nH]c2[nH]1 INCHI=InChI=1S/C9H12N6O2/c10-8-12-6-5(7(16)14-8)11-9(13-6)15-1-3-17-4-2-15/h1-4H2,(H4,10,11,12,13,14,16) INCHIAUX=NYDOHXMVJHDKNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121449 SCANS=19014 51.044922 2005.0 107.199226 1855.0 110.561958 1977.0 118.666443 4014.0 218.069183 3914.0 231.683548 2309.0 235.094299 19659.0 298.533142 2222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121450 PEPMASS=434.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C20H22BrNO5/c1-4-27-20(25)16-10(2)22-13-6-5-7-14(23)18(13)17(16)11-8-12(21)19(24)15(9-11)26-3/h8-9,17,22,24H,4-7H2,1-3H3 INCHIAUX=VPQRNZFGZFCEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121450 SCANS=19015 60.458599 2556.0 61.176079 2746.0 68.673317 3001.0 78.91877 1520311.0 82.409439 3207.0 92.393028 3479.0 103.920441 4372.0 130.066696 3625.0 142.066025 5002.0 144.044785 3240.0 146.061737 9842.0 148.040344 13524.0 149.048386 2923.0 158.061005 34348.0 160.076767 28094.0 162.055679 13581.0 174.056625 6745.0 185.932236 526855.0 186.056152 3621.0 191.060059 3041.0 200.955704 125960.0 203.058929 15257.0 204.066345 3572.0 232.097778 115936.0 235.048828 12248.0 297.901794 6423.0 343.992615 3286.0 357.972992 3942.0 388.021881 6512.0 413.750031 3415.0 434.061005 729827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121451 PEPMASS=480.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydr oquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C20H22BrNO5/c1-4-27-20(25)16-10(2)22-13-6-5-7-14(23)18(13)17(16)11-8-12(21)19(24)15(9-11)26-3/h8-9,17,22,24H,4-7H2,1-3H3 INCHIAUX=VPQRNZFGZFCEOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121451 SCANS=19016 50.841469 2413.0 57.975788 2720.0 66.912811 2333.0 69.454041 2541.0 73.24707 2332.0 73.280922 2200.0 77.085587 2345.0 78.918617 88938.0 78.923553 4636.0 82.411339 2285.0 104.302513 2581.0 130.460648 2751.0 157.99585 2852.0 178.769348 2562.0 185.932846 25721.0 208.270416 4927.0 208.293167 8490.0 232.097733 5271.0 243.730545 2557.0 400.347961 2373.0 434.060455 79732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121452 PEPMASS=333.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-ethoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl) )amino]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=NN=C(O)CNc1nnc(O)nc1O INCHI=InChI=1S/C14H16N6O4/c1-2-24-10-6-4-3-5-9(10)7-16-18-11(21)8-15-12-13(22)17-14(23)20-19-12/h3-7H,2,8H2,1H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7+ INCHIAUX=YXBXIPWDPVPYCY-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121452 SCANS=19017 51.10149 7299.0 55.018509 11420.0 55.029572 338509.0 56.013538 130049.0 59.060829 1277481.0 61.630291 6759.0 65.038986 380374.0 69.008659 429581.0 69.992897 14250.0 70.040337 376337.0 70.044724 14545.0 71.0243 11562.0 71.060738 287823.0 72.055946 57955.0 78.995102 8924.0 79.054443 89453.0 82.385536 7687.0 84.019211 74949.0 85.039833 62002.0 85.050919 29817.0 91.054352 165266.0 92.049454 151862.0 93.033607 406787.0 93.070007 124184.0 95.049156 219675.0 95.484093 9095.0 96.019318 49684.0 98.035316 64351.0 99.055161 14241.0 103.054047 124009.0 104.049667 13172.0 105.069817 602445.0 106.041199 12779.0 106.065353 14011.0 107.049042 678314.0 107.085487 85333.0 109.06443 14130.0 111.030159 544784.0 111.043762 336573.0 112.014 95058.0 113.045609 111989.0 114.0299 17393.0 115.054451 13063.0 119.05072 9145.0 119.060417 50586.0 120.044327 5201299.0 121.0392 19341.0 121.052467 72982.0 121.06472 166327.0 122.059883 589243.0 123.080513 35876.0 129.040741 15163.0 130.024628 532354.0 130.065765 9594.0 131.048965 248111.0 131.06012 12185.0 132.044235 88828.0 132.080902 11321.0 133.052292 87170.0 133.064392 483682.0 134.06015 52217.0 135.055603 117684.0 135.080353 839497.0 136.063156 149321.0 137.070877 574084.0 139.024979 2406306.0 141.040573 5462400.0 147.055786 8815.0 148.075439 437352.0 148.088913 16320.0 149.07106 57245.0 149.083023 15892.0 150.091217 1938903.0 160.039032 29513.0 165.102142 7334324.0 165.829086 8766.0 167.019669 263141.0 169.035553 116478.0 177.065872 39241.0 177.10199 278560.0 177.118622 14236.0 183.062302 52754.0 184.046051 179561.0 205.097229 147692.0 213.105011 10503.0 227.088181 283047.0 227.111969 15281.0 259.191254 8523.0 276.108948 54627.0 301.093323 33650.0 305.097778 16895.0 333.129913 7287561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121453 PEPMASS=331.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-ethoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl) )amino]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=NN=C(O)CNc1nnc(O)nc1O INCHI=InChI=1S/C14H16N6O4/c1-2-24-10-6-4-3-5-9(10)7-16-18-11(21)8-15-12-13(22)17-14(23)20-19-12/h3-7H,2,8H2,1H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7+ INCHIAUX=YXBXIPWDPVPYCY-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121453 SCANS=19018 66.009331 19205.0 68.013863 18059.0 68.025032 118021.0 69.009132 532920.0 71.024757 42260.0 72.008827 14160.0 78.009453 16444.0 79.017342 156022.0 80.025253 1253158.0 81.00927 144319.0 81.99324 15778.0 82.016891 70449.0 82.400711 8118.0 83.012337 22135.0 83.024696 59212.0 84.020172 490826.0 85.004341 40297.0 91.830132 8574.0 92.379837 11746.0 96.020271 1192707.0 96.612343 9643.0 97.004303 320107.0 97.028084 217948.0 98.035942 7921947.0 99.019928 14644.0 100.014778 21391.0 106.042397 162902.0 107.050377 105911.0 109.99926 69931.0 111.019836 203845.0 111.031029 37932.0 112.015221 231901.0 112.764664 8893.0 113.046753 57986.0 117.045792 4335704.0 118.029778 548677.0 118.037918 10573.0 120.045021 39272.0 123.007187 51180.0 124.015129 1731281.0 125.022873 110003.0 126.018097 76222.0 126.029762 17412.0 127.014671 166505.0 127.02594 151033.0 128.788177 8931.0 135.055923 10419.0 136.026642 20598.0 137.011139 10651.0 138.03215 139315.0 139.026062 1912356.0 140.034012 336982.0 140.045792 20123.0 141.041702 404213.0 144.77388 9280.0 151.858505 9711.0 154.025711 171259.0 155.020844 57377.0 157.98114 10199.0 159.055878 9668.0 163.086975 11262.0 166.012512 13464.0 166.036911 70786.0 167.02095 4281966.0 169.072968 14958.0 182.031799 406109.0 183.039795 50361.0 184.047501 428665.0 195.05246 196143.0 199.062424 167702.0 212.078857 206624.0 213.062546 64957.0 242.068817 56734.0 245.104675 152989.0 274.069611 15686.0 276.202301 11702.0 285.073334 34747.0 288.110046 1614777.0 303.083771 14430.0 331.116089 13399743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121454 PEPMASS=355.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-ethoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl) )amino]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=NN=C(O)CNc1nnc(O)nc1O INCHI=InChI=1S/C14H16N6O4/c1-2-24-10-6-4-3-5-9(10)7-16-18-11(21)8-15-12-13(22)17-14(23)20-19-12/h3-7H,2,8H2,1H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7+ INCHIAUX=YXBXIPWDPVPYCY-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121454 SCANS=19019 52.96769 1899.0 58.697449 2242.0 61.23584 2033.0 93.738876 2195.0 102.030037 2332.0 211.493271 2780.0 218.867767 14126.0 235.202072 2294.0 308.898804 4890.0 355.111847 480436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121455 PEPMASS=663.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-ethoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl) )amino]acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1C=NN=C(O)CNc1nnc(O)nc1O INCHI=InChI=1S/C14H16N6O4/c1-2-24-10-6-4-3-5-9(10)7-16-18-11(21)8-15-12-13(22)17-14(23)20-19-12/h3-7H,2,8H2,1H3,(H,15,19)(H,18,21)(H2,17,20,22,23)/b16-7+ INCHIAUX=YXBXIPWDPVPYCY-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121455 SCANS=19020 57.47113 2849.0 60.544559 3239.0 62.342659 3016.0 65.219254 3203.0 73.961449 4690.0 80.025223 2699.0 82.405403 3245.0 92.387611 3794.0 98.03611 15128.0 104.293198 3859.0 117.045929 13778.0 129.956955 2938.0 157.986359 3163.0 167.021667 3306.0 267.005463 2711.0 331.116699 69988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121456 PEPMASS=421.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3,4-dibutoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OCCCC INCHI=InChI=1S/C23H26Cl2O3/c1-3-5-13-27-22-12-9-18(15-23(22)28-14-6-4-2)21(26)11-8-17-7-10-19(24)16-20(17)25/h7-12,15-16H,3-6,13-14H2,1-2H3/b11-8+ INCHIAUX=NAMBJCHNETWBCH-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121456 SCANS=19021 56.117081 2944.0 80.948143 10853.0 82.393127 2977.0 90.976883 5431.0 104.278938 3314.0 118.081711 2453.0 136.00769 75738.0 137.023193 3571.0 148.554245 2637.0 148.718033 2586.0 167.033966 2566.0 170.976379 324136.0 198.971268 352575.0 212.003143 4632.0 216.922226 3922.0 226.358261 2740.0 255.02121 2996.0 320.062103 11650.0 321.14566 5954.0 365.070496 23976.0 421.133087 140818.0 421.232513 64598.0 421.329651 33280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121457 PEPMASS=421.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3,4-dibutoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OCCCC INCHI=InChI=1S/C23H26Cl2O3/c1-3-5-13-27-22-12-9-18(15-23(22)28-14-6-4-2)21(26)11-8-17-7-10-19(24)16-20(17)25/h7-12,15-16H,3-6,13-14H2,1-2H3/b11-8+ INCHIAUX=NAMBJCHNETWBCH-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121457 SCANS=19022 53.34119 2410.0 66.741417 2991.0 69.642433 2570.0 75.023064 4843.0 80.947678 3211.0 90.976852 4146.0 92.379669 2918.0 104.287354 2484.0 117.034447 2892.0 134.439743 2547.0 136.007462 210507.0 136.210373 3400.0 137.023239 14449.0 163.005081 6269.0 165.070526 3695.0 170.976212 859327.0 186.204086 2593.0 198.971115 1014611.0 200.037979 3655.0 212.002289 33097.0 263.001312 3270.0 290.998138 5715.0 309.006622 3519.0 365.069458 75320.0 365.120483 3249.0 421.13269 398798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121458 PEPMASS=443.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3,4-dibutoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OCCCC INCHI=InChI=1S/C23H26Cl2O3/c1-3-5-13-27-22-12-9-18(15-23(22)28-14-6-4-2)21(26)11-8-17-7-10-19(24)16-20(17)25/h7-12,15-16H,3-6,13-14H2,1-2H3/b11-8+ INCHIAUX=NAMBJCHNETWBCH-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121458 SCANS=19023 50.136662 2497.0 61.601139 2065.0 63.865028 2016.0 66.556259 2456.0 81.6558 2441.0 90.976807 5709.0 92.367538 2731.0 144.866684 2419.0 216.73613 2298.0 266.605927 2432.0 268.928192 2938.0 298.09845 2483.0 382.947357 2722.0 443.116577 21952.0 443.182037 2940.0 443.337799 18468.0 445.851746 2759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121459 PEPMASS=420.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(3,4-dibutoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OCCCC INCHI=InChI=1S/C23H26Cl2O3/c1-3-5-13-27-22-12-9-18(15-23(22)28-14-6-4-2)21(26)11-8-17-7-10-19(24)16-20(17)25/h7-12,15-16H,3-6,13-14H2,1-2H3/b11-8+ INCHIAUX=NAMBJCHNETWBCH-DHZHZOJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121459 SCANS=19024 60.881111 2488.0 66.742683 2462.0 69.603928 2364.0 92.379593 3931.0 96.936546 2810.0 128.945053 2391.0 134.036377 5412.0 139.029678 2545.0 146.135529 3009.0 162.031799 27442.0 170.976166 11206.0 182.072784 4993.0 198.971176 16049.0 199.03157 17853.0 210.067032 18366.0 217.04245 3208.0 227.025925 22157.0 238.062454 16251.0 244.029037 4218.0 245.036606 36196.0 253.414917 3256.0 255.021179 31530.0 261.994934 30214.0 272.024139 6429.0 273.031189 745291.0 280.006073 3864.0 289.988617 16870.0 290.997437 10732.0 291.347809 2645.0 306.993347 3898.0 307.999847 137792.0 329.093689 99323.0 336.066406 5357.0 364.062988 112528.0 385.156738 19827.0 420.124603 72358.0 456.680267 3165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121460 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,3-Dihydroxybenzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(O)c1O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121460 SCANS=19025 54.22554 95210.0 56.214169 92572.0 65.03933 239973.0 81.03447 1941962.0 91.018837 1027544.0 92.371986 146519.0 108.013367 236885.0 108.021782 7219858.0 109.029549 78438960.0 112.38279 94473.0 116.104424 105717.0 153.019455 25876358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121461 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,3-Dihydroxybenzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(O)c1O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121461 SCANS=19026 54.894421 51672.0 55.677361 51666.0 65.039413 119521.0 66.732643 62039.0 66.737053 58332.0 69.445427 42862.0 78.964241 53517.0 79.148354 57198.0 81.03447 847176.0 91.019096 475582.0 108.02182 3311926.0 109.029587 42977496.0 118.632271 71422.0 153.019424 14390681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121462 PEPMASS=334.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CIULIPSVONXXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121462 SCANS=19027 53.039101 7222.0 57.045219 8101.0 58.995522 11276.0 72.815964 3233.0 77.223183 2768.0 83.024063 4074.0 84.985672 28122.0 86.005783 4722.0 97.044647 5800.0 104.049294 4141.0 106.039963 12881.0 107.023918 7486.0 108.055382 18066.0 109.044617 31815.0 110.034447 7499.0 111.001152 3729.0 111.047691 22026.0 111.337578 3154.0 118.665932 3619.0 122.039902 15647.0 123.000221 3829.0 124.055847 334196.0 125.016968 4592.0 126.012177 13613.0 132.043991 4350.0 133.051178 11316.0 134.034683 13545.0 135.047546 17282.0 137.034805 6231.0 137.045715 131144.0 139.99118 62556.0 140.027771 7884.0 149.04567 159931.0 150.011856 3415.0 150.034531 29479.0 150.053482 223683.0 150.995865 44251.0 151.061325 488256.0 152.027313 17331.0 153.023438 22449.0 154.007095 15875.0 161.046036 37099.0 162.053452 112954.0 163.061203 175375.0 168.022369 119735.0 170.038391 17458.0 177.02269 20177.0 179.056259 7753.0 181.017654 1458075.0 182.025421 38798.0 183.033218 21451.0 186.032516 17559.0 195.033371 3644722.0 208.005585 3596.0 213.043777 40345.0 219.157608 3512.0 222.044083 14715.0 223.028137 4293432.0 236.05983 31895.0 316.066315 7781.0 334.076202 159593.0 334.119995 7065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121463 PEPMASS=332.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CIULIPSVONXXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121463 SCANS=19028 55.34029 2665.0 57.97522 53632.0 62.090172 2920.0 63.087818 2772.0 65.01413 6264.0 65.998199 15334.0 66.009644 3617.0 79.030029 100837.0 82.422256 2855.0 86.828537 2533.0 92.025208 5910.0 92.403687 3583.0 98.318901 2521.0 106.0411 38612.0 106.916893 2716.0 118.030006 26033.0 122.036034 14242.0 134.006683 4865.0 134.011856 3333.0 134.023392 66287.0 135.031616 5993.0 137.006058 3899.0 137.046799 3729.0 138.013046 83370.0 147.031021 44457.0 149.02861 29678.0 149.046844 656998.0 151.992691 4941.0 152.028717 16359.0 154.013153 43060.0 160.038422 2760.0 162.002106 6326.0 162.054337 3456.0 163.507172 2865.0 164.057266 4018.0 165.041901 68462.0 165.995438 4812.0 177.996628 4675.0 179.003326 306258.0 180.011185 1338819.0 181.018967 618042.0 182.008179 106289.0 193.018661 49291.0 195.034576 92581.0 215.072418 4125.0 220.989853 3326.0 221.01387 98405.0 223.050354 13651.0 238.074341 34069.0 258.079376 125078.0 260.574799 2743.0 264.517029 2746.0 289.056976 3847.0 312.014832 6241.0 312.056122 211493.0 332.062531 262070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121464 PEPMASS=356.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CIULIPSVONXXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121464 SCANS=19029 50.480091 2374.0 51.798141 2429.0 56.852581 2437.0 73.959419 3101.0 73.983749 2744.0 77.596802 2603.0 82.404114 2745.0 117.311607 2850.0 149.95462 2754.0 173.043137 10753.0 204.007355 84843.0 212.443756 5213.0 245.009766 17503.0 245.036835 3602.0 354.333405 3644.0 356.058044 4221381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121465 PEPMASS=665.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CIULIPSVONXXPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121465 SCANS=19030 63.52948 2750.0 73.972733 3773.0 92.399986 3316.0 93.652603 2953.0 104.31382 2715.0 128.801102 2863.0 141.191818 3108.0 149.04715 11152.0 179.002899 3860.0 180.01123 30448.0 181.019455 13295.0 208.800156 12383.0 233.481079 3569.0 312.056824 6075.0 332.063232 26772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121466 PEPMASS=317.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cccc(C=NN=C(O)Cc2nnc(O)nc2O)c1 INCHI=InChI=1S/C12H10N6O5/c19-10(5-9-11(20)14-12(21)17-15-9)16-13-6-7-2-1-3-8(4-7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=UFMFZZQOMAGWJE-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121466 SCANS=19031 50.34029 2064.0 58.83886 2303.0 65.998093 15173.0 66.670181 2052.0 80.013763 4713.0 83.024879 39902.0 93.146881 2116.0 96.008797 5623.0 108.019997 9216.0 112.985657 126781.0 125.023102 9273.0 126.030998 109374.0 152.0103 120433.0 168.028641 4297.0 180.973236 14682.0 317.064056 146686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121467 PEPMASS=319.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cccc(C=NN=C(O)Cc2nnc(O)nc2O)c1 INCHI=InChI=1S/C12H10N6O5/c19-10(5-9-11(20)14-12(21)17-15-9)16-13-6-7-2-1-3-8(4-7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=UFMFZZQOMAGWJE-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121467 SCANS=19032 51.0233 10000.0 51.468861 2839.0 53.113571 3074.0 55.029572 185924.0 58.26725 2162.0 59.397148 2136.0 65.039078 24805.0 68.612617 2378.0 69.649567 2446.0 73.951607 2777.0 74.748734 2270.0 78.034073 40605.0 82.397743 2354.0 83.024193 69736.0 91.041679 9835.0 92.025917 3995.0 92.049561 11076.0 93.057487 5537.0 96.044434 3743.0 101.03466 37346.0 108.044144 3880.0 118.052803 3230.0 119.060066 12784.0 120.068176 5267.0 126.029739 159888.0 135.031219 9722.0 137.047195 9716.0 144.040298 197749.0 149.034546 44187.0 152.057831 49579.0 154.024612 172356.0 166.061035 433089.0 167.056 10091.0 229.657761 2489.0 319.078156 27133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121468 PEPMASS=341.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cccc(C=NN=C(O)Cc2nnc(O)nc2O)c1 INCHI=InChI=1S/C12H10N6O5/c19-10(5-9-11(20)14-12(21)17-15-9)16-13-6-7-2-1-3-8(4-7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=UFMFZZQOMAGWJE-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121468 SCANS=19033 54.910412 2305.0 57.821781 2257.0 59.031052 2205.0 152.056488 2321.0 178.452896 2052.0 187.719788 2168.0 191.7323 2282.0 341.059967 157502.0 341.107239 5133.0 341.154602 3950.0 363.075195 2394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121469 PEPMASS=635.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cccc(C=NN=C(O)Cc2nnc(O)nc2O)c1 INCHI=InChI=1S/C12H10N6O5/c19-10(5-9-11(20)14-12(21)17-15-9)16-13-6-7-2-1-3-8(4-7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=UFMFZZQOMAGWJE-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121469 SCANS=19034 57.660721 2701.0 58.737572 2542.0 59.343361 3355.0 65.99826 15626.0 70.029503 2872.0 77.52729 2530.0 83.024788 35086.0 90.57946 2711.0 96.009087 13360.0 98.02494 3278.0 126.030663 97475.0 145.086777 2846.0 152.009766 64786.0 153.757767 3203.0 168.029068 6854.0 208.35141 13934.0 317.063751 303625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121470 PEPMASS=502.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-(4-phenylpiper azinyl)ethan-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H28ClN3O3/c1-20-25(19-28(34)32-16-14-31(15-17-32)23-6-4-3-5-7-23)26-18-24(36-2)12-13-27(26)33(20)29(35)21-8-10-22(30)11-9-21/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=WJNREDWXBBXGBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121470 SCANS=19035 50.015621 23546.0 51.023399 117934.0 53.002831 4705.0 55.01815 8126.0 56.049889 4003.0 60.54493 2916.0 62.96344 4565.0 74.015228 4234.0 75.02314 47502.0 79.017967 39874.0 82.721138 3003.0 86.999741 264413.0 88.978897 4460.0 93.033218 4273.0 96.700233 3647.0 104.048668 3479.0 106.065086 12816.0 110.999008 23420.0 111.043961 14038.0 112.777634 3652.0 114.994438 23000.0 118.065132 14188.0 120.080612 210004.0 129.009918 66989.0 131.072388 4370.0 132.080795 5914.0 138.994354 5104988.0 139.004333 183685.0 140.991119 5320.0 146.096664 6807.0 157.006149 4903.0 159.091415 4293.0 160.099701 19246.0 161.107101 45474.0 162.090561 7913.0 163.122635 500455.0 174.091217 48523.0 189.102295 15879.0 210.747925 3776.0 212.270294 5088.0 262.086792 4856.0 282.030792 5967.0 297.057404 3621.0 299.093964 52326.0 300.076935 7931.0 301.110168 3965.0 312.077545 723873.0 340.072723 23974.0 342.087311 4697.0 346.1922 5475.0 362.187561 4852.0 383.116608 5259.0 409.13208 5550.0 459.147186 17637.0 502.188141 1126842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121471 PEPMASS=524.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-(4-phenylpiper azinyl)ethan-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H28ClN3O3/c1-20-25(19-28(34)32-16-14-31(15-17-32)23-6-4-3-5-7-23)26-18-24(36-2)12-13-27(26)33(20)29(35)21-8-10-22(30)11-9-21/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=WJNREDWXBBXGBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121471 SCANS=19036 55.354542 2935.0 66.745987 2676.0 82.403107 3633.0 118.919144 3237.0 130.168701 2611.0 281.525452 3128.0 286.986908 3057.0 288.151489 3322.0 524.170166 1707492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121472 PEPMASS=420.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-{6-[(4-nitrophenyl)methylthio]purin-9-yl}oxolane-3,4-diol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2 INCHIAUX=DYCJFJRCWPVDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121472 SCANS=19037 55.01841 84269.0 57.03405 222731.0 59.049709 24349.0 61.028919 43589.0 61.79578 3457.0 66.046806 4030.0 66.737152 3699.0 69.033997 106691.0 71.013206 95381.0 71.332298 3750.0 73.028877 103854.0 78.046806 662492.0 81.033241 3081.0 82.390404 3382.0 85.028732 151495.0 87.044243 22264.0 91.054466 66587.0 97.028648 52666.0 103.038918 15863.0 106.041428 650100.0 115.038971 54227.0 123.026482 30004.0 125.004349 146027.0 126.012222 19270.0 133.049698 79211.0 136.039444 492265.0 136.201431 4837.0 144.692688 3938.0 147.068176 18348.0 152.015259 1189098.0 152.032333 121432.0 164.01535 28372.0 165.023224 5271.0 168.009613 32468.0 177.066208 17587.0 197.082489 41257.0 198.090683 4287.0 208.074615 171578.0 209.082397 229820.0 210.08989 76673.0 211.061615 12772.0 212.068588 12518.0 215.05101 8080.0 225.076706 7109.0 227.03804 5674.0 228.064438 37051.0 229.073502 11207.0 237.063858 4654.0 238.071884 17487.0 240.041687 4033.0 240.064819 82564.0 241.054276 329853.0 242.062012 788069.0 254.068359 50158.0 255.074799 31897.0 256.041138 19009.0 257.049042 36065.0 271.019135 5589.0 271.052032 148924.0 273.043915 37091.0 274.051605 75972.0 288.054901 3331211.0 350.950409 3323.0 420.097137 653545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121473 PEPMASS=464.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-{6-[(4-nitrophenyl)methylthio]purin-9-yl}oxolane-3,4-diol CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2 INCHIAUX=DYCJFJRCWPVDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121473 SCANS=19038 57.975281 14642.0 58.532921 2708.0 89.637711 2850.0 111.249329 3355.0 117.020798 18852.0 122.9897 14328.0 129.276321 3254.0 149.873077 4451.0 150.000656 2322823.0 153.996658 16579.0 210.125793 4686.0 222.05542 13764.0 223.062592 122672.0 227.057419 34718.0 239.039444 3385.0 240.047211 5945.0 252.023163 4529.0 252.052475 123365.0 253.060638 695479.0 255.034775 3534.0 286.040619 2007918.0 294.166809 3153.0 322.520172 3296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121474 PEPMASS=454.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-{6-[(4-nitrophenyl)methylthio]purin-9-yl}oxolane-3,4-diol CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1 INCHI=InChI=1S/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2 INCHIAUX=DYCJFJRCWPVDHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121474 SCANS=19039 66.746803 3782.0 109.892281 2728.0 115.779861 2716.0 118.660957 3633.0 136.218613 3357.0 150.000534 233982.0 215.435364 3377.0 223.064117 14135.0 252.053864 14516.0 253.060303 65429.0 255.484467 2749.0 286.040649 277188.0 445.338928 2767.0 454.059692 3618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121475 PEPMASS=364.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C16H11ClFN3O2S/c17-11-7-9(5-6-12(11)18)19-14(22)8-24-16-20-13-4-2-1-3-10(13)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=FTIJKKKEDOWKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121475 SCANS=19040 50.50708 2822.0 53.039028 12790.0 66.734718 2924.0 77.038773 8451.0 82.625221 2806.0 83.640648 3411.0 92.467827 2892.0 95.049118 4739.0 104.049347 51938.0 105.033257 38873.0 118.637932 2919.0 122.039459 13770.0 123.047829 46082.0 132.044327 3197510.0 145.039658 16436.0 147.054977 18523.0 150.05484 773161.0 151.042572 94785.0 158.016632 110948.0 162.000763 40189.0 183.995941 6623.0 191.027069 475920.0 219.021988 2463822.0 240.981567 3142.0 312.387604 3407.0 346.019897 3861.0 364.030945 103970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121476 PEPMASS=362.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C16H11ClFN3O2S/c17-11-7-9(5-6-12(11)18)19-14(22)8-24-16-20-13-4-2-1-3-10(13)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=FTIJKKKEDOWKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121476 SCANS=19041 57.97525 102473.0 59.93335 2676.0 63.447121 2314.0 68.126289 2297.0 73.959808 2729.0 73.963982 3426.0 82.404739 3075.0 111.234871 2356.0 118.669853 2642.0 144.00209 6239.0 145.040482 75945.0 161.035263 14846.0 161.588394 2623.0 168.997131 488872.0 176.005188 9842.0 177.012527 195350.0 189.012299 62229.0 190.038162 10257.0 191.028046 74767.0 191.046448 4486.0 209.036667 4983.0 209.055557 3764.0 217.007553 60746.0 232.837723 2406.0 252.057648 5892.0 265.78302 2522.0 288.034393 997727.0 296.162872 2600.0 316.959808 2499.0 360.046753 2766.0 362.017456 73393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121477 PEPMASS=386.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C16H11ClFN3O2S/c17-11-7-9(5-6-12(11)18)19-14(22)8-24-16-20-13-4-2-1-3-10(13)15(23)21-16/h1-7H,8H2,(H,19,22)(H,20,21,23) INCHIAUX=FTIJKKKEDOWKOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121477 SCANS=19042 52.930382 2087.0 64.160973 2183.0 65.107178 2408.0 82.892822 2208.0 85.964607 2216.0 96.132561 2441.0 98.722412 2748.0 104.27565 3119.0 121.297668 2585.0 132.044296 4779.0 185.948853 2415.0 225.795547 2286.0 241.003952 11825.0 385.50116 3523.0 386.013123 671117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121478 PEPMASS=207.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Fraxetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1O INCHI=InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 INCHIAUX=HAVWRBANWNTOJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121478 SCANS=19043 57.00518 2172.0 62.031319 1942.0 75.002937 4212.0 77.464653 2075.0 92.374901 2655.0 104.280701 2611.0 118.992943 21724.0 123.009048 4972.0 126.986908 1998.0 139.001694 2444.0 157.962708 2186.0 162.98317 27852.0 164.012207 3883.0 175.003525 3256.0 192.006729 227622.0 206.972397 10517.0 207.030289 68167.0 207.051773 3381.0 215.132355 2307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121479 PEPMASS=209.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Fraxetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1O INCHI=InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 INCHIAUX=HAVWRBANWNTOJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121479 SCANS=19044 50.128601 3367.0 53.039188 3283.0 60.105282 3562.0 61.010891 5056.0 62.288898 3319.0 63.023918 3114.0 64.031281 4333.0 65.038887 105111.0 68.997551 15924.0 69.962883 3770.0 71.929611 5595.0 72.590286 3266.0 72.937538 6546.0 74.01767 3682.0 77.038658 4838.0 79.021629 31952.0 79.054466 113907.0 79.059402 6534.0 81.033653 16727.0 82.041473 111698.0 84.959999 5025.0 89.038673 8518.0 90.947693 7913.0 91.054199 16278.0 92.025757 14292.0 93.033493 70941.0 95.049004 14616.0 105.033493 28689.0 107.049019 1083899.0 107.950562 4533.0 109.028214 38280.0 109.064819 6434.0 110.03614 125572.0 116.909149 18647.0 117.033798 4351.0 120.020554 53431.0 121.028236 339599.0 122.035789 13547.0 123.043907 23040.0 125.059357 22716.0 132.590927 3753.0 133.028381 38734.0 134.919556 59178.0 135.043884 1025298.0 137.023254 4663.0 137.059525 6090.0 138.031036 430788.0 139.039291 4517.0 145.039261 57584.0 148.015457 20985.0 149.023209 3006571.0 150.030975 82294.0 152.930405 24427.0 153.054459 1205605.0 159.007355 22031.0 163.038727 1380317.0 165.054703 77101.0 166.025864 897198.0 167.954193 33580.0 174.983932 7322.0 175.984329 6783.0 177.01796 176737.0 181.049225 400676.0 184.968689 4332.0 185.927139 62950.0 185.964005 73281.0 186.934769 5456.0 191.033569 5176.0 194.020752 2866598.0 203.937943 175248.0 208.261154 4544.0 209.044159 9573717.0 209.829697 6995.0 226.953918 55015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121480 PEPMASS=231.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Fraxetin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1O INCHI=InChI=1S/C10H8O5/c1-14-6-4-5-2-3-7(11)15-10(5)9(13)8(6)12/h2-4,12-13H,1H3 INCHIAUX=HAVWRBANWNTOJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121480 SCANS=19045 58.960819 7955.0 61.011131 2176.0 74.931183 12311.0 79.021393 17337.0 84.959763 3502.0 87.47995 2098.0 101.003197 36029.0 104.269157 2165.0 107.182747 1783.0 136.188751 2641.0 152.946259 2390.0 154.985214 2997.0 170.955002 15766.0 188.964996 4919.0 231.026276 117095.0 249.036087 3813.0 394.385162 2112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121481 PEPMASS=448.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[2-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin-4-yl))-2-oxoethylthio]-9-(4-m ethylphenyl)hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O3S/c1-14-3-6-16(7-4-14)28-21-20(22(30)25-13-24-21)26-23(28)32-12-19(29)27-9-10-31-18-8-5-15(2)11-17(18)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,30) INCHIAUX=FHRYOKXCAQIRCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121481 SCANS=19046 61.308491 3077.0 66.75399 3537.0 69.186028 3402.0 105.069778 4207.0 113.394623 3549.0 118.064507 5463.0 127.918373 3329.0 128.91069 3165.0 130.065033 44751.0 131.072479 6807.0 132.080582 23150.0 145.075943 18079.0 145.989563 3230.0 147.06778 8373.0 148.075638 8458.0 148.763794 4150.0 150.036774 8370.0 157.075668 17233.0 158.060425 26683.0 158.083618 5260.0 159.067078 13824.0 160.075577 6252.0 162.036911 234959.0 162.089951 5605.0 164.052216 27239.0 166.032547 3858.0 169.076065 16943.0 172.086441 70037.0 174.037262 14762.0 175.032455 32438.0 175.062637 13584.0 184.086639 29149.0 185.070923 4451.0 185.094223 17467.0 186.019775 3835.0 189.027985 6025.0 189.047745 206685.0 190.031784 256289.0 193.042557 110984.0 198.065796 23980.0 199.033112 4070.0 202.043259 55480.0 207.059021 8464.0 208.223663 4134.0 208.244522 7882.0 211.072433 13678.0 212.081497 844751.0 213.089462 95673.0 216.058655 152342.0 217.042908 29181.0 230.037872 472514.0 237.076889 20222.0 238.084305 75366.0 239.092911 5597.0 244.053375 2761321.0 246.068909 3716.0 253.052872 28628.0 256.040771 13275.0 257.048523 249250.0 262.063934 87462.0 271.064117 1836428.0 299.059021 3864320.0 303.194122 5964.0 303.226837 4123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121482 PEPMASS=446.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[2-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin-4-yl))-2-oxoethylthio]-9-(4-m ethylphenyl)hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O3S/c1-14-3-6-16(7-4-14)28-21-20(22(30)25-13-24-21)26-23(28)32-12-19(29)27-9-10-31-18-8-5-15(2)11-17(18)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,30) INCHIAUX=FHRYOKXCAQIRCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121482 SCANS=19047 57.975201 171788.0 65.014099 70516.0 65.998199 37683.0 68.013771 5124.0 87.966301 2942.0 92.025208 42505.0 92.391998 3246.0 93.009239 5104.0 104.29377 3106.0 142.535736 2736.0 155.06163 434269.0 156.057053 28846.0 179.003479 3692.0 182.07254 11551.0 194.072327 3769.0 197.059738 108142.0 198.06723 21406.0 209.913742 2839.0 223.063202 6441.0 225.078278 248206.0 228.024094 37121.0 236.070297 85353.0 237.07756 5312.0 254.040192 5380.0 255.034836 331844.0 256.042664 513356.0 264.063934 26040.0 269.050232 149015.0 270.057556 3707.0 297.045135 569961.0 403.124268 4650.0 446.129211 85895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121483 PEPMASS=470.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[2-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin-4-yl))-2-oxoethylthio]-9-(4-m ethylphenyl)hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O3S/c1-14-3-6-16(7-4-14)28-21-20(22(30)25-13-24-21)26-23(28)32-12-19(29)27-9-10-31-18-8-5-15(2)11-17(18)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,30) INCHIAUX=FHRYOKXCAQIRCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121483 SCANS=19048 82.962547 2816.0 93.835358 3959.0 103.719162 2831.0 104.27758 2667.0 108.165367 2850.0 126.56089 3117.0 132.080505 3938.0 136.209503 3197.0 160.07576 2738.0 164.981689 2668.0 175.063507 3284.0 176.102631 3239.0 185.380463 2768.0 278.994965 5250.0 279.030151 159265.0 280.037933 52165.0 289.067047 3347.0 321.041016 37088.0 412.506836 2901.0 470.124786 1917820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121484 PEPMASS=893.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[2-(6-methyl(2H,3H-benzo[e]1,4-oxazaperhydroin-4-yl))-2-oxoethylthio]-9-(4-m ethylphenyl)hydropurin-6-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O3S/c1-14-3-6-16(7-4-14)28-21-20(22(30)25-13-24-21)26-23(28)32-12-19(29)27-9-10-31-18-8-5-15(2)11-17(18)27/h3-8,11,13H,9-10,12H2,1-2H3,(H,24,25,30) INCHIAUX=FHRYOKXCAQIRCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121484 SCANS=19049 63.905281 3391.0 65.014267 4833.0 81.858009 4069.0 81.973343 3500.0 87.310883 3317.0 89.523567 3840.0 92.386108 5558.0 97.43174 4040.0 118.665558 3845.0 155.049026 3854.0 155.06163 39312.0 185.406265 4221.0 185.424103 4354.0 197.058838 5271.0 220.657028 3926.0 225.078415 17444.0 236.070343 7194.0 255.035217 19654.0 256.042206 41370.0 268.958374 4499.0 269.051453 16810.0 297.045715 64973.0 446.12793 38982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121485 PEPMASS=484.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C27H25N3O3/c1-18-9-8-10-19(2)26(18)29-24(31)17-30-23-14-7-6-13-21(23)22(15-25(30)32)27(33)28-16-20-11-4-3-5-12-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VINOAFPEWPTSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121485 SCANS=19050 55.12624 2269.0 58.182449 2717.0 64.728401 2470.0 73.957443 2727.0 82.404617 2691.0 82.427017 2521.0 91.56517 2368.0 104.289833 2574.0 116.05069 33106.0 120.081734 10866.0 126.136551 2639.0 128.050461 73545.0 130.066116 53042.0 132.045364 14156.0 142.029968 3648.0 142.065933 5087.0 143.061996 3841.0 144.045456 99080.0 144.058167 3867.0 144.081238 3130.0 146.024353 5069.0 146.061172 4620.0 150.928268 2449.0 156.045212 5170.0 156.070206 3154.0 157.987213 2784.0 158.048218 20439.0 158.061111 115890.0 160.040588 20082.0 169.077606 10888.0 172.040619 11817.0 176.071411 15328.0 181.524246 2949.0 183.393448 2852.0 184.040268 19114.0 185.40303 2645.0 187.305038 3173.0 209.665024 4509.0 231.092361 6198.0 245.10936 4135.0 247.12384 57871.0 261.104156 22057.0 277.098694 17648.0 282.397125 2599.0 291.113678 11654.0 293.090515 3383.0 305.129181 67313.0 323.103607 80770.0 323.142548 4736.0 438.182251 570611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121486 PEPMASS=440.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C27H25N3O3/c1-18-9-8-10-19(2)26(18)29-24(31)17-30-23-14-7-6-13-21(23)22(15-25(30)32)27(33)28-16-20-11-4-3-5-12-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VINOAFPEWPTSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121486 SCANS=19051 63.023312 4160.0 65.038963 100050.0 82.02887 90914.0 91.054321 7155485.0 101.541397 3660.0 118.647476 3917.0 123.854683 3978.0 128.049423 77670.0 130.065109 36125.0 144.044937 3528.0 146.059875 36125.0 156.04332 33729.0 157.962845 4244.0 158.060181 32522.0 166.064041 4363.0 172.038437 5666.0 180.080475 288922.0 186.05481 5160.0 187.049683 4978.0 192.080566 30693.0 199.049545 48683.0 204.080688 104527.0 205.088104 6539.0 206.05957 56349.0 206.095978 15130.0 208.288162 7662.0 208.309555 7299.0 213.064835 4941.0 216.080338 20786.0 217.088486 178119.0 218.0961 980264.0 220.111359 8815.0 230.392151 3751.0 232.075836 95071.0 232.099213 10695.0 233.106842 224216.0 234.091354 5913.0 235.085876 34789.0 261.101532 138425.0 279.112427 56280.0 291.112091 498159.0 319.107025 4285856.0 332.139343 52053.0 350.669647 4063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121487 PEPMASS=438.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C27H25N3O3/c1-18-9-8-10-19(2)26(18)29-24(31)17-30-23-14-7-6-13-21(23)22(15-25(30)32)27(33)28-16-20-11-4-3-5-12-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VINOAFPEWPTSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121487 SCANS=19052 60.768761 3243.0 73.957283 3625.0 92.050293 25001.0 92.384201 4828.0 102.034393 21953.0 104.050346 12841.0 114.034523 3913.0 115.055031 37018.0 116.050293 247017.0 118.02948 20434.0 120.081497 89696.0 128.050278 543316.0 130.065811 443790.0 131.037811 3649.0 131.050064 5352.0 132.045166 53743.0 136.214493 3474.0 142.029648 30249.0 142.065643 60455.0 143.06105 37754.0 144.045074 631589.0 144.080719 29357.0 145.076675 7955.0 146.024475 64523.0 146.060654 55279.0 148.076538 13780.0 153.879318 3337.0 155.060669 5343.0 156.045486 40807.0 156.068436 24592.0 157.052963 13449.0 158.047897 135707.0 158.06073 753125.0 159.032486 14984.0 160.039902 123311.0 161.048203 4522.0 162.092514 4533.0 167.060822 28815.0 169.076813 43055.0 172.040054 123008.0 174.055511 32787.0 176.07103 67037.0 182.048813 12262.0 184.04007 129754.0 186.055954 26411.0 187.051071 14011.0 202.050873 23409.0 218.099014 4817.0 228.031464 4176.0 231.092438 62256.0 232.100845 20612.0 243.092758 22253.0 245.108093 54075.0 247.123734 872120.0 248.10791 7209.0 249.103607 26095.0 261.103149 122227.0 263.118805 55891.0 275.081818 4117.0 277.0979 155280.0 279.113007 13220.0 291.113678 297787.0 293.093597 44082.0 305.129211 1181922.0 317.093292 22698.0 323.103485 872853.0 335.103729 14196.0 349.11853 5572.0 438.182068 1105410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121488 PEPMASS=462.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C27H25N3O3/c1-18-9-8-10-19(2)26(18)29-24(31)17-30-23-14-7-6-13-21(23)22(15-25(30)32)27(33)28-16-20-11-4-3-5-12-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VINOAFPEWPTSHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121488 SCANS=19053 52.882309 3279.0 58.336559 2887.0 66.73513 3269.0 70.989067 2880.0 82.388519 3655.0 91.054337 88766.0 91.060837 3712.0 92.057579 3351.0 92.366402 4236.0 93.256332 2937.0 104.272629 3590.0 106.037376 2937.0 111.054497 2878.0 130.065308 5094.0 157.951706 3627.0 169.010376 3294.0 176.324219 3414.0 218.096954 3794.0 245.591919 3175.0 319.106812 6193.0 341.092102 6989.0 444.167053 7960.0 462.178101 7516278.0 480.188324 6565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121489 PEPMASS=327.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carb onitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(OC)c(O)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O3/c1-3-4-11-15-14(9-5-6-13(23-2)12(22)7-9)10(8-18)16(19)24-17(15)21-20-11/h5-7,14,22H,3-4,19H2,1-2H3,(H,20,21) INCHIAUX=VQEDFYBLQJNFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121489 SCANS=19054 58.257641 2258.0 67.054558 2938.0 68.049622 4661.0 82.065208 5844.0 84.95974 3080.0 85.076088 12857.0 92.049156 10863.0 94.064392 2944.0 97.039467 9273.0 98.977402 3784.0 98.984077 68453.0 106.040024 3561.0 107.048508 4351.0 109.064796 2503.0 109.067719 2777.0 109.075653 27777.0 111.055008 3909.0 112.075119 3902.0 118.039223 3664.0 123.043488 13258.0 124.052094 3373.0 125.070374 5265.0 127.087013 6043.0 133.052322 3062.0 136.213531 3162.0 136.824188 2904.0 137.047882 2741.0 137.059311 14682.0 137.070557 68475.0 139.086243 13605.0 144.044296 21727.0 145.027542 3838.0 147.067627 5595.0 148.074905 5441.0 150.055145 11745.0 151.074661 19944.0 152.081757 4273.0 157.966904 3368.0 159.054749 5942.0 161.046448 40972.0 161.070374 3842.0 170.023254 13297.0 172.062241 3340.0 174.053925 18211.0 174.091293 2747.0 174.991699 10194.0 175.06131 6201.0 175.087387 3757.0 176.070282 14821.0 177.054596 15672.0 178.096863 3553.0 184.075226 2540.0 186.04129 15300.0 187.049713 14478.0 189.065262 19946.0 192.06488 15776.0 200.056519 3146.0 201.064621 21987.0 201.101379 8512.0 202.049088 6212.0 202.085327 5741.0 203.045532 4345.0 203.092499 132913.0 204.051163 20130.0 212.06958 4370.0 214.085587 15524.0 217.059692 30068.0 217.096878 3675.0 218.068542 9378.0 218.104706 17116.0 219.075897 111824.0 226.08551 3793.0 228.102402 3762.0 229.072464 29644.0 229.096619 52960.0 231.07576 5131.0 233.127335 3931.0 244.096191 101499.0 245.091309 21194.0 245.126999 2676.0 246.099319 53382.0 256.19455 2914.0 261.122681 946382.0 262.13028 21238.0 285.108734 5280.0 300.132751 22843.0 327.144196 441371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121490 PEPMASS=325.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carb onitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(OC)c(O)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O3/c1-3-4-11-15-14(9-5-6-13(23-2)12(22)7-9)10(8-18)16(19)24-17(15)21-20-11/h5-7,14,22H,3-4,19H2,1-2H3,(H,20,21) INCHIAUX=VQEDFYBLQJNFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121490 SCANS=19055 55.23175 2051.0 60.178791 2239.0 65.014107 99517.0 89.014473 3871.0 109.029427 15439.0 124.016212 4161.0 134.024811 12197.0 136.216049 2870.0 140.829773 2714.0 145.077164 3263.0 159.032074 2776.0 159.045425 11363.0 171.031158 3714.0 172.039093 14683.0 174.066864 18461.0 181.89122 2142.0 183.020187 4226.0 185.0495 30050.0 201.078537 100962.0 211.052994 4753.0 215.046204 16090.0 223.038513 2484.0 225.06813 3457.0 243.078568 8836.0 244.084961 22455.0 245.093506 88311.0 245.460571 2754.0 253.097733 3257.0 259.107758 3765.0 266.093872 4136.0 281.069397 3177.0 282.088745 3432.0 283.095795 4707.0 309.099579 89534.0 310.107422 46061.0 325.130951 389436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121491 PEPMASS=349.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(3-hydroxy-4-methoxyphenyl)-3-propyl-4H-pyrano[2,3-c]pyrazole-5-carb onitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1ccc(OC)c(O)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O3/c1-3-4-11-15-14(9-5-6-13(23-2)12(22)7-9)10(8-18)16(19)24-17(15)21-20-11/h5-7,14,22H,3-4,19H2,1-2H3,(H,20,21) INCHIAUX=VQEDFYBLQJNFSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121491 SCANS=19056 53.094742 2160.0 53.427238 1989.0 64.308983 2067.0 66.598343 1927.0 66.746162 2332.0 92.384087 2923.0 349.124084 25348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121492 PEPMASS=418.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H19N5O2S/c1-2-13-26(16-9-5-3-6-10-16)18(28)14-30-22-25-19-20(23-15-24-21(19)29)27(22)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2,(H,23,24,29) INCHIAUX=GNDLZMJWWZKWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121492 SCANS=19057 55.054852 3174.0 65.708183 2731.0 73.935539 2968.0 79.726624 3124.0 79.859848 3277.0 91.054512 6626.0 93.057518 5525.0 104.261131 4222.0 106.06572 4331.0 113.465607 3183.0 116.04969 7059.0 117.057167 5189.0 118.064987 17993.0 128.894455 3502.0 130.06514 3783.0 131.059906 6709.0 143.060089 14244.0 144.043472 6305.0 144.080902 5489.0 145.051712 5633.0 146.096252 5601.0 148.021332 123391.0 150.036713 13014.0 155.060043 5883.0 157.038116 3135.0 158.070557 28146.0 160.021362 6574.0 161.016815 21049.0 170.071198 22741.0 171.079712 6825.0 175.032364 143107.0 175.049164 6862.0 176.016403 102388.0 179.027328 53282.0 188.027344 22720.0 196.204376 3032.0 197.058426 4517.0 198.066086 504765.0 199.073471 71722.0 200.441818 3351.0 202.043076 90765.0 203.027481 19385.0 213.077377 4561.0 214.04451 4394.0 216.022522 259767.0 223.059555 10716.0 224.06929 43299.0 225.077805 12051.0 230.038071 1821814.0 232.054794 3117.0 239.03801 21258.0 243.033066 138805.0 248.04837 75127.0 257.048767 1208194.0 258.032501 4176.0 285.04364 2291265.0 418.133392 74750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121493 PEPMASS=416.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H19N5O2S/c1-2-13-26(16-9-5-3-6-10-16)18(28)14-30-22-25-19-20(23-15-24-21(19)29)27(22)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2,(H,23,24,29) INCHIAUX=GNDLZMJWWZKWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121493 SCANS=19058 57.97525 147824.0 59.033409 3001.0 65.014183 161879.0 65.994614 4623.0 65.998253 72132.0 68.013901 15529.0 73.952377 4148.0 74.067139 2885.0 74.336113 2972.0 84.427673 3137.0 92.025383 107542.0 93.009323 12470.0 95.956161 2680.0 109.011009 3675.0 118.652298 3331.0 135.031342 4820.0 141.045822 945009.0 142.040771 45389.0 168.05632 23323.0 180.056976 6297.0 183.043823 146649.0 184.05159 51540.0 200.027191 2988.0 209.046997 14867.0 211.062515 688842.0 214.008118 75311.0 222.054642 67954.0 223.06279 16228.0 241.01889 778317.0 242.026733 1067857.0 250.049774 19810.0 255.004044 5459.0 255.034424 155026.0 256.042908 4214.0 283.029358 560490.0 333.081329 7342.0 373.110657 11272.0 416.118774 200795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121494 PEPMASS=440.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-oxo-9-phenylhydropurin-8-ylthio)-N-phenyl-N-prop-2-enylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN(C(=O)CSc1nc2c(O)ncnc2n1-c1ccccc1)c1ccccc1 INCHI=InChI=1S/C22H19N5O2S/c1-2-13-26(16-9-5-3-6-10-16)18(28)14-30-22-25-19-20(23-15-24-21(19)29)27(22)17-11-7-4-8-12-17/h2-12,15H,1,13-14H2,(H,23,24,29) INCHIAUX=GNDLZMJWWZKWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121494 SCANS=19059 50.45924 2664.0 52.84124 2403.0 56.87579 2662.0 57.070301 6915.0 67.054657 26303.0 85.064957 32757.0 92.363022 3170.0 118.065033 6911.0 118.635986 3103.0 132.080872 16557.0 136.066879 2892.0 146.09584 6182.0 171.027344 17462.0 181.017731 28757.0 183.014587 2933.0 183.034241 10978.0 200.328781 2957.0 202.999771 4789.0 209.012558 21208.0 247.059082 4199.0 265.014954 127850.0 265.04657 5225.0 266.022491 34908.0 269.656952 2943.0 279.031128 6912.0 280.038269 25187.0 288.574524 2860.0 293.032654 5190.0 293.069641 159433.0 295.066803 28008.0 307.027527 12209.0 311.199554 3126.0 341.474518 2818.0 352.658813 3044.0 425.725647 2878.0 440.11438 2995953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121495 PEPMASS=410.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1F INCHI=InChI=1S/C20H16FN5O2S/c1-12-7-8-13(9-15(12)21)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=UUSJKWIDWZVZJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121495 SCANS=19060 52.269779 2956.0 53.259899 3137.0 55.463219 2779.0 66.422607 3322.0 73.938309 3627.0 77.402687 2919.0 80.841316 2948.0 82.381287 2932.0 108.097511 2947.0 116.04966 5153.0 131.060287 5444.0 134.060257 6209.0 136.022263 3133.0 136.184647 3866.0 138.071274 12936.0 143.060684 7031.0 144.044556 7132.0 145.052078 6543.0 148.021515 119166.0 149.063889 3637.0 150.037186 15218.0 151.427124 3412.0 155.060883 6605.0 158.070816 23216.0 160.022156 4795.0 161.016815 15762.0 164.050415 6205.0 170.071609 13056.0 171.078781 12048.0 175.032486 127000.0 176.016525 98588.0 179.027176 50895.0 188.027878 26400.0 198.066177 435123.0 199.074036 61328.0 202.043228 87244.0 202.063339 5508.0 203.027695 24210.0 216.022507 245875.0 223.06192 14875.0 224.069031 40920.0 225.076904 5057.0 230.038177 1638972.0 239.038895 13002.0 243.033386 112125.0 248.04834 57785.0 257.04892 916618.0 285.043823 1950867.0 410.108215 28751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121496 PEPMASS=408.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1F INCHI=InChI=1S/C20H16FN5O2S/c1-12-7-8-13(9-15(12)21)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=UUSJKWIDWZVZJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121496 SCANS=19061 57.975239 70990.0 64.005821 2773.0 65.014107 124495.0 65.998123 56434.0 66.747704 2760.0 68.013802 12377.0 69.00872 3539.0 73.958397 3672.0 79.774437 2777.0 85.645622 2933.0 92.025307 87767.0 92.382973 4583.0 93.009277 13464.0 96.985977 6043.0 97.080353 2869.0 104.291397 3560.0 106.649277 2684.0 109.01136 3375.0 117.045967 5743.0 118.659592 3693.0 135.031235 4827.0 136.214523 2962.0 141.04599 774890.0 142.041138 12979.0 149.051895 3967.0 157.975159 3907.0 162.036041 48539.0 163.044144 19237.0 168.029694 6004.0 168.056625 39232.0 173.017914 32943.0 176.017792 36891.0 183.044205 45303.0 184.051224 24261.0 196.023895 144705.0 200.028534 12157.0 209.045547 4269.0 209.378616 10246.0 211.062775 582776.0 214.008347 22219.0 216.022781 5155.0 222.054764 13162.0 223.063446 2932.0 227.057098 13321.0 230.061325 4556.0 241.019241 251118.0 242.026978 267295.0 243.03476 227967.0 255.0354 19591.0 257.050446 41689.0 283.030548 37540.0 334.110962 68347.0 365.090057 3289.0 408.093689 347707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121497 PEPMASS=432.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1F INCHI=InChI=1S/C20H16FN5O2S/c1-12-7-8-13(9-15(12)21)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=UUSJKWIDWZVZJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121497 SCANS=19062 56.829731 3159.0 75.618202 2650.0 100.895447 2628.0 102.554291 2721.0 159.041489 3582.0 230.946304 2724.0 235.059326 12722.0 242.305481 3180.0 253.676712 3526.0 265.015259 78733.0 266.022827 24590.0 307.024048 5445.0 366.267761 3650.0 432.089661 3578632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121498 PEPMASS=817.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1F INCHI=InChI=1S/C20H16FN5O2S/c1-12-7-8-13(9-15(12)21)24-16(27)10-29-20-25-17-18(22-11-23-19(17)28)26(20)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=UUSJKWIDWZVZJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121498 SCANS=19063 57.975208 12095.0 65.014069 27542.0 65.998199 12207.0 73.320808 3212.0 92.025597 14188.0 94.585457 3716.0 118.664124 3818.0 136.221146 3579.0 141.045868 143542.0 162.036194 4028.0 168.057327 4981.0 176.018433 4438.0 196.024445 17712.0 211.062592 85161.0 241.01915 32145.0 242.026489 55856.0 243.034332 37886.0 257.051239 12657.0 271.53241 3568.0 334.110352 5084.0 408.093567 178520.0 468.323059 3268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121499 PEPMASS=369.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC INCHI=InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1 INCHIAUX=PEUUVVGQIVMSAW-TUKZGULFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121499 SCANS=19064 56.50449 3028.0 60.54356 3060.0 65.039108 4463.0 67.054688 2855.0 68.538643 3308.0 71.049538 14683.0 73.957619 2888.0 75.044418 6994.0 76.955391 3313.0 79.054367 13141.0 80.062439 5804.0 91.05452 46353.0 99.648903 3225.0 103.053772 6340.0 105.069992 7228.0 107.04911 68407.0 108.056953 39096.0 109.064888 3739.0 115.054298 5731.0 116.062012 5102.0 117.069923 14070.0 118.041382 4605.0 119.04924 4533.0 121.064857 20333.0 122.036034 3512.0 124.051712 6144.0 128.061691 23231.0 129.069855 18401.0 130.077438 4616.0 131.049057 16895.0 131.085434 4104.0 132.057724 3811.0 135.044098 39961.0 136.051987 127749.0 137.059845 6652.0 139.075134 28352.0 141.069626 6123.0 143.085953 4588.0 144.056961 13209.0 145.064758 39416.0 146.072464 24780.0 147.043594 3752.0 147.080338 6364.0 148.051804 5390.0 149.059387 5461.0 150.067398 17406.0 151.075378 971697.0 153.091415 3971.0 156.057327 3500.0 157.064835 71095.0 157.078217 5774.0 158.072571 69912.0 159.080139 22725.0 160.088303 7777.0 161.059937 6706.0 162.06781 6377.0 163.075012 38176.0 165.05455 21056.0 165.068893 4230.0 165.073303 3817.0 165.090988 70583.0 167.069656 7618.0 169.064728 4945.0 170.072464 4214.0 171.080933 15351.0 172.088165 69415.0 173.059799 57519.0 174.067108 84544.0 175.075272 21395.0 176.046875 4005.0 177.090546 29943.0 177.106323 3711.0 179.070114 79901.0 181.064743 17917.0 181.084396 4104.0 182.072754 4590.0 186.067184 16882.0 187.075378 15141.0 188.083008 145695.0 189.090912 157472.0 191.070175 70920.0 191.106583 30924.0 193.085709 27910.0 194.071152 11751.0 195.080887 22923.0 196.088318 5737.0 197.059494 18418.0 198.067551 6363.0 200.083679 4687.0 201.090942 337563.0 202.098618 4428.0 203.0858 5536.0 203.106705 107267.0 205.08493 6169.0 207.080154 5345.0 209.059738 17532.0 210.067123 24811.0 211.075134 27470.0 212.083405 15172.0 213.090836 23491.0 215.085724 5359.0 215.106873 6946.0 216.094406 4024.0 217.102081 4227.0 218.073257 3823.0 219.08078 15475.0 220.089417 5191.0 221.095764 7519.0 223.075272 17973.0 224.083038 208312.0 225.054749 20040.0 225.091278 117747.0 226.061035 6803.0 227.106949 19591.0 231.080627 11404.0 231.101807 155853.0 232.087723 16002.0 233.095734 48114.0 234.066788 3771.0 234.103897 7550.0 235.075287 14159.0 235.112061 4489.0 237.091324 6134.0 238.09877 18093.0 239.070297 13247.0 239.10675 14753.0 240.077896 129308.0 241.085693 122808.0 244.08934 6834.0 245.095978 61134.0 246.069 4206.0 246.104095 34599.0 247.075043 33928.0 247.111557 16400.0 248.083069 6412.0 249.091202 38001.0 250.09935 21234.0 251.069412 4555.0 251.107742 7135.0 252.078232 26080.0 253.085571 135985.0 254.093384 60178.0 255.101425 505501.0 257.095337 6033.0 258.104187 14204.0 259.07843 4938.0 259.111298 23360.0 260.08429 7428.0 261.090637 108464.0 261.119843 6381.0 262.098633 134818.0 263.070557 17767.0 263.106995 26911.0 264.078583 4449.0 264.111542 4029.0 265.086121 29384.0 265.12204 23131.0 266.093781 14018.0 267.101501 89615.0 268.076874 7352.0 268.10907 177863.0 269.081085 121853.0 269.113922 11770.0 273.090027 25418.0 274.09967 32849.0 275.072418 7170.0 275.106384 57320.0 276.080811 6521.0 276.113617 44280.0 277.08551 33010.0 277.121948 84973.0 278.093597 50333.0 279.101257 24560.0 281.080536 24833.0 281.117218 32766.0 282.08902 13403.0 283.061005 7288.0 283.096344 202593.0 284.103973 96512.0 287.106262 12141.0 288.113464 15524.0 289.086243 31772.0 289.122223 116277.0 290.093811 53425.0 290.128754 5000.0 291.100586 21680.0 292.108704 21549.0 293.116364 87834.0 294.08847 13898.0 294.124207 4915.0 295.096283 50105.0 295.131348 7071.0 296.10498 34270.0 298.11972 593789.0 299.127502 276404.0 303.102264 17368.0 304.109467 24066.0 305.116852 220171.0 306.088379 22875.0 307.095947 6821.0 307.131805 32821.0 308.105652 4109.0 308.140076 24277.0 309.111664 40677.0 309.147766 4795.0 311.127228 154177.0 319.093811 6095.0 319.133026 96499.0 320.14032 204105.0 321.112244 84515.0 321.150787 6291.0 323.126892 16060.0 324.135406 69565.0 325.142792 21161.0 335.12677 11753.0 336.134735 79214.0 336.176697 5800.0 338.151398 11910.0 339.158844 109297.0 341.174072 35207.0 351.158783 483992.0 369.16925 385813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121500 PEPMASS=387.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1R,5R)-6-(3,4-dimethoxyphenyl)-3,7-dioxabicyclo[3.3.0]oct-2-yl]-1,2-dimeth oxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC INCHI=InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21?,22?/m0/s1 INCHIAUX=PEUUVVGQIVMSAW-TUKZGULFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121500 SCANS=19065 65.763992 2886.0 91.054573 8372.0 93.443153 2604.0 107.049133 13957.0 108.057281 3907.0 109.064774 2899.0 121.064873 12687.0 135.043762 9850.0 136.052383 20802.0 137.059616 4241.0 138.067047 4379.0 139.074539 3876.0 145.064163 10230.0 146.072586 12325.0 147.076492 3893.0 149.060699 3137.0 151.075394 188306.0 152.078674 13368.0 157.064651 16781.0 158.072769 15688.0 159.080048 3051.0 161.058563 2823.0 162.06572 3945.0 163.075607 4621.0 164.082062 3500.0 165.054886 32472.0 165.088867 11167.0 166.059036 20810.0 172.088089 16004.0 173.05925 9989.0 174.067169 19128.0 175.075104 4942.0 177.091034 19806.0 178.094345 11727.0 179.069824 4781.0 188.083267 44641.0 189.090851 29297.0 191.069061 3811.0 194.755676 2898.0 201.091064 85189.0 203.106339 22813.0 211.073395 2563.0 213.089508 3808.0 224.083099 17311.0 225.09082 11064.0 231.101593 46794.0 233.096863 6199.0 238.101685 2751.0 240.078033 10086.0 241.08522 10253.0 245.096313 10877.0 246.10405 3517.0 249.090622 3613.0 250.098175 4840.0 253.0867 11037.0 255.10112 51588.0 261.090668 15673.0 262.098175 17873.0 263.108276 3047.0 267.100616 5679.0 268.109192 15529.0 269.080444 3188.0 274.099457 4312.0 275.105743 5418.0 276.11554 3731.0 277.087311 4140.0 277.121796 11600.0 278.093323 4051.0 279.1026 3648.0 281.115387 4462.0 283.096313 16657.0 284.103607 11031.0 289.121979 13778.0 291.101776 2945.0 293.118286 17523.0 295.096893 3844.0 298.119537 62731.0 299.12738 30137.0 305.116364 25024.0 308.141357 3893.0 309.112335 13610.0 311.126282 13439.0 319.131439 13237.0 320.141449 21386.0 321.112366 12907.0 324.135468 15459.0 339.159424 28078.0 341.17337 4112.0 351.159424 83682.0 356.15802 5255.0 369.169312 46281.0 387.175476 5299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121501 PEPMASS=378.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-11(14(23)20-10-6-4-5-9(17)7-10)25-16-21-12-13(22(16)2)18-8-19-15(12)24/h4-8,11H,3H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=OWTCPXDZVGMLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121501 SCANS=19066 51.02343 15815.0 53.002708 3285.0 58.277321 2659.0 69.033867 6804.0 73.010857 17443.0 73.763893 4227.0 79.018044 4210.0 84.985817 5611.0 86.999893 30640.0 89.336998 3120.0 93.05703 3935.0 98.999763 27356.0 104.280457 4278.0 114.393692 3457.0 125.057938 4729.0 126.010521 349724.0 128.026413 6233.0 128.936478 3638.0 129.010391 12614.0 133.088394 3803.0 137.045639 38558.0 138.011749 4439.0 138.995361 5637.0 139.005981 12619.0 139.980103 2944.0 139.991394 16845.0 149.045868 16144.0 150.054031 6086.0 151.061493 52621.0 153.023407 3806.0 154.005447 244945.0 156.022797 3041.0 167.037079 19289.0 168.05722 4095.0 172.015961 13851.0 181.017822 555410.0 182.025635 887402.0 183.033478 558682.0 189.076904 11776.0 190.084671 4790.0 195.033463 148219.0 208.830643 6386.0 222.044861 5412.0 223.064728 1773937.0 228.427429 3093.0 251.059555 2126186.0 281.496918 3000.0 302.874542 3767.0 378.078339 43571.0 378.56485 3393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121502 PEPMASS=376.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-11(14(23)20-10-6-4-5-9(17)7-10)25-16-21-12-13(22(16)2)18-8-19-15(12)24/h4-8,11H,3H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=OWTCPXDZVGMLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121502 SCANS=19067 50.50872 2631.0 55.16663 3018.0 57.97522 23897.0 60.604832 2685.0 65.014122 2905.0 65.691772 2273.0 65.997803 2859.0 66.753517 2439.0 70.995689 3569.0 73.0112 3292.0 73.964249 3087.0 79.030006 23032.0 82.409813 2860.0 98.990723 5944.0 106.040901 5669.0 118.672363 2576.0 126.011513 13891.0 134.023193 14936.0 136.22818 3014.0 138.013046 50706.0 142.971848 2922.0 147.03093 15352.0 149.03331 5268.0 149.046936 175697.0 179.003464 128559.0 180.011246 563008.0 180.060455 11403.0 181.019089 375360.0 209.08374 4033.0 216.019394 4406.0 223.066101 58846.0 226.009918 113028.0 231.043533 4680.0 249.045441 11935.0 274.050079 92909.0 290.028839 3828.0 294.839142 2769.0 376.064514 168237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121503 PEPMASS=400.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-11(14(23)20-10-6-4-5-9(17)7-10)25-16-21-12-13(22(16)2)18-8-19-15(12)24/h4-8,11H,3H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=OWTCPXDZVGMLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121503 SCANS=19068 62.34523 2504.0 66.738731 2509.0 87.225067 2417.0 90.729271 2628.0 92.371017 3300.0 104.005661 2506.0 104.280563 2656.0 204.007431 54046.0 205.015244 68108.0 205.035492 4562.0 210.125427 2680.0 218.033676 4002.0 235.772705 2505.0 250.005844 2773.0 399.55191 2453.0 400.060089 1358141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121504 PEPMASS=753.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-11(14(23)20-10-6-4-5-9(17)7-10)25-16-21-12-13(22(16)2)18-8-19-15(12)24/h4-8,11H,3H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=OWTCPXDZVGMLHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121504 SCANS=19069 57.225929 3270.0 57.975361 6064.0 66.745567 3702.0 73.955994 3451.0 79.030121 3766.0 82.401154 3109.0 85.259666 3244.0 92.381554 4464.0 98.060928 3331.0 104.289452 4329.0 115.986076 3474.0 122.369423 3923.0 134.022766 3424.0 136.214386 4016.0 138.013458 14118.0 147.030457 4362.0 149.046768 54061.0 177.258026 3871.0 179.003586 40588.0 180.01123 169176.0 181.019196 109920.0 181.037445 4473.0 208.038559 14230.0 219.808304 3520.0 223.066513 7674.0 226.009109 27745.0 240.457825 3246.0 274.05011 28956.0 340.686218 3183.0 376.064209 179262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121505 PEPMASS=359.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3a-hydroxy-5b-cholan-24-oate CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-YPLGJCPNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121505 SCANS=19070 53.039219 249743.0 55.054951 1753756.0 63.48188 117826.0 65.039352 108477.0 67.054878 4585252.0 69.070427 2347854.0 79.054832 2924477.0 81.07045 8892781.0 82.383293 168245.0 83.086037 1462454.0 85.065437 270408.0 91.054626 1341472.0 93.070297 6665549.0 95.08596 8887566.0 97.065063 471862.0 97.101463 424976.0 99.044533 163578.0 101.060028 202292.0 105.070282 1565647.0 107.085838 6172666.0 109.065224 116206.0 109.101448 4354408.0 115.075287 116149.0 119.085732 1749441.0 121.064507 117195.0 121.101303 6177002.0 123.117012 1489432.0 131.085464 170216.0 133.101257 1794841.0 135.080475 625886.0 135.116806 6690382.0 137.096054 160965.0 137.132187 232072.0 145.100723 688770.0 147.116776 1593138.0 149.095993 500055.0 149.132507 4368420.0 151.111404 167539.0 153.090775 467179.0 157.099747 144000.0 159.116394 525087.0 161.133316 890871.0 162.985535 111066.0 163.111649 487958.0 163.147888 2167910.0 165.12677 117275.0 167.106873 590169.0 169.12085 163382.0 173.132263 203927.0 175.147659 684720.0 177.127121 669566.0 177.163437 1110307.0 181.121887 977819.0 187.148712 164608.0 189.162582 902911.0 191.143784 127471.0 191.178574 219571.0 195.137589 1945487.0 199.148361 173445.0 203.179077 451416.0 205.194809 139877.0 209.152954 857060.0 209.44957 141976.0 209.46962 326993.0 217.19458 540015.0 221.153625 243759.0 223.169235 206667.0 231.210968 205133.0 235.170013 782812.0 245.225403 168488.0 249.184113 1050861.0 263.199951 1032814.0 275.199463 170267.0 277.216736 199155.0 299.272705 175314.0 303.229828 153625.0 303.414856 120740.0 323.273346 709250.0 341.282562 1156068.0 359.293945 13534405.0 368.98587 132022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121506 PEPMASS=375.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3a-hydroxy-5b-cholan-24-oate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-YPLGJCPNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121506 SCANS=19071 63.29398 10451.0 66.363823 11260.0 74.695038 12440.0 76.589073 13137.0 82.389816 10780.0 89.355629 11852.0 89.361862 11486.0 102.346001 12273.0 104.274727 11746.0 118.639313 12651.0 124.952507 13164.0 133.222198 12585.0 172.918289 11915.0 212.12442 15745.0 230.651413 10963.0 299.073914 11595.0 375.290924 18992940.0 377.204987 16457.0 393.302032 209734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121507 PEPMASS=751.588 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3a-hydroxy-5b-cholan-24-oate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-YPLGJCPNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121507 SCANS=19072 63.982689 7589.0 66.40966 7559.0 82.388023 8180.0 85.401413 6168.0 129.88176 9167.0 133.53833 6712.0 136.193359 7020.0 146.994736 6785.0 355.26535 8672.0 373.381958 7641.0 375.29126 15404327.0 376.294952 85693.0 393.30246 145082.0 499.383087 7346.0 520.328552 8150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121508 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121508 SCANS=19073 60.146938 99588.0 61.594189 88690.0 66.754799 95354.0 73.964859 103898.0 79.054558 1114650.0 79.766357 93737.0 80.659088 86491.0 91.054359 579699.0 91.495827 103358.0 92.384857 90603.0 93.070023 1878797.0 103.054192 7468755.0 107.049049 1922001.0 118.06501 118633.0 120.080856 76076472.0 131.049118 1624133.0 136.236359 102998.0 149.060043 472001.0 166.086411 1480882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121509 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121509 SCANS=19074 66.733078 46116.0 77.039337 33827.0 79.055054 315882.0 91.054893 157081.0 93.070457 491217.0 103.054626 2272046.0 104.495911 38002.0 107.04937 499826.0 120.081078 25087928.0 131.049362 435690.0 149.060059 157062.0 166.086716 617633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121510 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121510 SCANS=19075 60.550709 4516.0 66.955421 4646.0 69.161781 3805.0 69.192192 3666.0 70.721008 4039.0 72.008926 372840.0 73.967438 5338.0 82.415314 5975.0 87.925743 6120.0 88.132797 5606.0 98.616966 4372.0 103.055367 20078.0 103.92028 5540.0 119.050293 55881.0 132.292114 3905.0 136.237152 5382.0 147.045258 902057.0 157.993896 4474.0 164.071808 520024.0 164.895065 6375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121511 PEPMASS=188.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121511 SCANS=19076 55.93478 2061.0 60.959049 1878.0 82.405388 2036.0 99.301804 2070.0 103.155411 2050.0 104.293091 2428.0 108.833031 2183.0 127.43895 2167.0 136.865784 2096.0 167.054825 3254.0 188.068054 26612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121512 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121512 SCANS=19077 67.37812 2135.0 67.512207 1788.0 72.008789 106153.0 119.050034 11039.0 134.907394 2012.0 136.040573 9262.0 136.932266 10825.0 140.746323 1843.0 147.045227 248047.0 150.673584 2059.0 156.787781 2079.0 164.071899 134129.0 164.896011 3000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121513 PEPMASS=353.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1OC INCHI=InChI=1S/C21H24N2O3/c1-13-6-5-7-17-16(14(2)23-20(13)17)10-11-22-21(24)15-8-9-18(25-3)19(12-15)26-4/h5-9,12,23H,10-11H2,1-4H3,(H,22,24) INCHIAUX=FTDAWMRTACXJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121513 SCANS=19078 50.015808 3969.0 51.023449 18221.0 53.03907 71797.0 55.01828 8445.0 65.038986 44944.0 66.046829 95036.0 67.054489 7336.0 68.997513 51266.0 69.033928 37123.0 73.953659 3569.0 75.044327 4805.0 77.039032 32614.0 78.04657 4554.0 79.017937 24528.0 79.054527 387013.0 81.033836 26994.0 81.070152 78741.0 82.036652 3358.0 82.041527 29192.0 83.049217 19240.0 85.028687 5153.0 91.054283 26835.0 92.025673 25355.0 93.033409 6947.0 94.041428 214711.0 95.012733 7179.0 95.049171 48868.0 97.028557 7952.0 98.036263 55336.0 99.0438 3760.0 104.284622 3496.0 105.033287 40056.0 105.044739 13791.0 107.012787 6040.0 107.048973 41706.0 109.028557 99443.0 109.044907 77916.0 109.064774 232506.0 110.036102 5677.0 111.007538 62406.0 113.060188 12577.0 121.028526 43026.0 122.036179 295833.0 126.03109 146536.0 129.069138 5820.0 131.073746 12326.0 131.085388 39694.0 135.043991 16353.0 137.023056 15366.0 137.059525 17425.0 138.472656 3442.0 139.07547 4830.0 141.054459 49886.0 144.08049 14153.0 145.089111 6565.0 145.101669 20442.0 146.096573 4339.0 153.055099 4266.0 154.026047 29969.0 155.070343 247287.0 155.084457 16499.0 156.080673 36630.0 157.088638 640912.0 160.111664 3759.0 164.508835 4439.0 165.054581 7264018.0 165.602814 4359.0 166.05838 14480.0 167.059967 6014.0 170.096069 12207.0 171.103958 34445.0 172.111984 3202910.0 182.081146 14330.0 198.090286 6570.0 199.318878 3402.0 208.097305 33487.0 215.117966 15212.0 318.148438 3782.0 320.073029 4755.0 325.839935 3514.0 329.59848 4180.0 336.158844 72505.0 339.502167 3374.0 349.602051 4211.0 353.185455 368651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121514 PEPMASS=375.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1OC INCHI=InChI=1S/C21H24N2O3/c1-13-6-5-7-17-16(14(2)23-20(13)17)10-11-22-21(24)15-8-9-18(25-3)19(12-15)26-4/h5-9,12,23H,10-11H2,1-4H3,(H,22,24) INCHIAUX=FTDAWMRTACXJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121514 SCANS=19079 68.956978 2427.0 69.355324 2553.0 73.948532 3268.0 126.96682 3054.0 136.201584 3706.0 254.599167 3265.0 299.264648 2935.0 360.147186 4180.0 373.2966 3980.0 375.16748 5269419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121515 PEPMASS=351.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1OC INCHI=InChI=1S/C21H24N2O3/c1-13-6-5-7-17-16(14(2)23-20(13)17)10-11-22-21(24)15-8-9-18(25-3)19(12-15)26-4/h5-9,12,23H,10-11H2,1-4H3,(H,22,24) INCHIAUX=FTDAWMRTACXJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121515 SCANS=19080 66.743736 2600.0 70.011749 2561.0 73.955994 2494.0 76.842613 2557.0 92.379898 3022.0 104.284019 2745.0 104.291473 2353.0 123.008873 12730.0 123.579247 2521.0 130.992462 3497.0 144.081772 12781.0 146.119934 2440.0 154.992279 2869.0 163.027802 21507.0 164.035843 14583.0 165.04303 3826.0 170.097061 2974.0 178.051071 37731.0 180.066895 208586.0 187.352982 2812.0 216.989517 17224.0 242.987015 10261.0 252.066177 11561.0 254.985306 2884.0 266.986298 10294.0 267.089386 12804.0 287.095825 5731.0 293.852936 2603.0 319.086823 4854.0 330.981018 12168.0 336.148987 13484.0 350.988434 38204.0 351.171875 844340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121516 PEPMASS=397.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(2,7-dimethylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1OC INCHI=InChI=1S/C21H24N2O3/c1-13-6-5-7-17-16(14(2)23-20(13)17)10-11-22-21(24)15-8-9-18(25-3)19(12-15)26-4/h5-9,12,23H,10-11H2,1-4H3,(H,22,24) INCHIAUX=FTDAWMRTACXJBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121516 SCANS=19081 68.995354 4577.0 73.949768 2438.0 75.466957 2802.0 75.647118 2173.0 78.69648 2981.0 82.395393 3513.0 90.933456 10289.0 92.375267 2399.0 96.182671 2039.0 129.292648 2307.0 142.187729 2638.0 147.552078 2284.0 180.066559 26260.0 192.929016 3137.0 208.26149 8025.0 208.280807 3284.0 351.171783 139370.0 388.659882 3062.0 396.982117 3105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121517 PEPMASS=355.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yloxy]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(Oc2coc3cc(OCC(=O)OC)ccc3c2=O)cc1 INCHI=InChI=1S/C20H18O6/c1-3-13-4-6-14(7-5-13)26-18-11-25-17-10-15(24-12-19(21)23-2)8-9-16(17)20(18)22/h4-11H,3,12H2,1-2H3 INCHIAUX=ACNCWTVOJNBNEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121517 SCANS=19082 51.023399 7961.0 53.039101 55222.0 55.01828 14128.0 55.156399 3240.0 57.839809 2923.0 65.039108 22488.0 77.038834 12879.0 78.046471 6386.0 79.018219 4476.0 79.054512 489969.0 81.033363 4697.0 85.028557 4480.0 91.054352 141335.0 92.025917 4220.0 93.033386 3253.0 93.069946 21780.0 94.041779 2975.0 95.049103 41592.0 97.064659 4100.0 103.017982 25816.0 103.054153 207112.0 104.500954 2846.0 105.033432 38359.0 105.045097 5849.0 105.06987 187636.0 106.077461 3915.0 107.012787 20181.0 107.049004 174851.0 108.020714 34907.0 109.064667 21385.0 115.054153 7830.0 117.069878 14855.0 118.041473 17454.0 119.012703 6156.0 119.049103 30974.0 119.085373 26378.0 121.028381 23485.0 121.064613 106996.0 123.080276 14337.0 131.048935 60874.0 132.056717 14215.0 133.028351 31373.0 133.064697 41778.0 133.075348 7430.0 134.03624 7756.0 135.043961 79525.0 135.054703 5561.0 137.023209 4720.0 137.059464 12762.0 141.069641 6699.0 145.028152 19645.0 145.064423 13904.0 146.07251 40537.0 147.043884 21888.0 147.080505 21681.0 148.051682 20922.0 149.022964 32145.0 149.059448 6751.0 150.030884 7256.0 151.038879 17761.0 152.061691 4737.0 153.069672 6606.0 155.085495 21529.0 159.080551 6104.0 160.051285 24792.0 161.05957 5071.0 162.031006 13435.0 163.039032 53431.0 165.054794 11917.0 165.069534 22066.0 166.077026 5470.0 167.033768 7366.0 168.055573 4612.0 169.064987 41870.0 169.101196 21971.0 170.109344 12056.0 173.059509 129062.0 175.038834 74016.0 178.025528 17884.0 178.076477 4444.0 179.03389 4137.0 180.041138 3701.0 180.092957 6541.0 181.065292 27510.0 181.101135 6992.0 182.072235 4417.0 183.080536 46829.0 184.088516 14738.0 188.046783 5898.0 189.115479 3598.0 191.033798 18875.0 193.049316 408150.0 194.07251 7175.0 195.080322 5095.0 196.087845 4546.0 197.060135 36700.0 197.09552 46447.0 198.104889 5510.0 206.056061 4414.0 207.079651 4080.0 208.051926 4521.0 208.089523 6635.0 209.043442 163734.0 209.09462 41719.0 211.0746 26206.0 218.867157 13959.0 221.060715 6481.0 225.054642 100737.0 225.091751 28267.0 226.062653 195523.0 226.10022 12134.0 234.05246 4654.0 235.058899 42488.0 236.045685 4161.0 236.082626 27692.0 237.06012 5227.0 237.090546 155645.0 238.062592 5211.0 239.050995 108184.0 250.049026 3616.0 251.054489 172931.0 253.053101 7896.0 253.085251 109279.0 254.057831 128672.0 254.093399 570445.0 255.06543 17527.0 258.053925 3576.0 261.075714 7657.0 262.114685 3523.0 264.080292 5267.0 265.048187 3880.0 265.08493 5120.0 265.581329 3750.0 266.058533 5764.0 267.06485 67043.0 267.101166 17718.0 269.07959 5905.0 280.072052 4967.0 281.082184 4052.0 282.088135 249254.0 283.095123 29678.0 295.096252 81597.0 298.082184 16716.0 299.126556 6418.0 308.900452 4193.0 309.076202 7314.0 311.093536 3507.0 322.083496 5055.0 327.085541 322897.0 331.917511 5091.0 337.10733 12625.0 340.095734 11594.0 355.117065 3921248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121518 PEPMASS=377.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yloxy]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(Oc2coc3cc(OCC(=O)OC)ccc3c2=O)cc1 INCHI=InChI=1S/C20H18O6/c1-3-13-4-6-14(7-5-13)26-18-11-25-17-10-15(24-12-19(21)23-2)8-9-16(17)20(18)22/h4-11H,3,12H2,1-2H3 INCHIAUX=ACNCWTVOJNBNEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121518 SCANS=19083 56.203239 2204.0 56.403252 2531.0 70.153419 2150.0 72.216431 2541.0 92.371834 2880.0 143.835464 2522.0 318.086182 2653.0 377.09903 1677315.0 395.109894 3358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121519 PEPMASS=526.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO5/c1-3-33-22-15-18(14-19(28)26(22)31)24-23(16(2)29-20-10-7-11-21(30)25(20)24)27(32)34-13-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,24,29,31H,3,7,10-13H2,1-2H3 INCHIAUX=RAMCUYJHJZKSFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121519 SCANS=19084 50.31591 4248.0 52.224239 4564.0 62.546108 5725.0 77.038879 6709.0 79.049721 8866.0 79.054497 157965.0 81.033859 5631.0 82.395592 6696.0 83.294724 4527.0 91.054153 6094.0 103.054237 101486.0 105.069817 1578251.0 106.065086 21986.0 115.054428 7285.0 117.057388 24638.0 122.059967 9738.0 130.064651 8367.0 132.044678 7446.0 132.080872 32465.0 134.060318 28057.0 134.096161 23712.0 144.080902 31465.0 150.054581 88279.0 157.970779 5999.0 160.0755 1653434.0 161.084381 21102.0 162.075943 11083.0 162.09108 310662.0 164.070786 20107.0 171.043533 6605.0 178.049774 233581.0 178.086411 28878.0 188.070328 2408638.0 190.085861 8788.0 193.073776 4703.0 205.317001 20834.0 206.080917 18849926.0 206.852707 14917.0 209.934479 8620.0 214.933884 6783.0 232.096741 5644.0 240.066788 5987.0 240.101303 30466.0 241.074356 7046.0 250.086365 9256.0 251.093735 8700.0 266.07959 6023.0 267.087769 18424.0 268.0961 38556.0 278.081299 9533.0 279.090454 5597.0 280.097382 20382.0 295.082672 10314.0 296.09024 107088.0 308.73053 8026.0 310.143036 11327511.0 311.56662 9512.0 346.006653 18382.0 358.00589 25503.0 359.989014 9142.0 374.001648 10853.0 375.008911 21311.0 376.017456 21780.0 403.324463 5395.0 404.048584 164709.0 526.105103 8151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121520 PEPMASS=524.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO5/c1-3-33-22-15-18(14-19(28)26(22)31)24-23(16(2)29-20-10-7-11-21(30)25(20)24)27(32)34-13-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,24,29,31H,3,7,10-13H2,1-2H3 INCHIAUX=RAMCUYJHJZKSFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121520 SCANS=19085 54.955021 3408.0 68.997932 7295.0 78.734413 3794.0 78.869682 5067.0 78.918602 6289579.0 79.103119 3831.0 81.033562 4051.0 118.065613 4315.0 120.045403 3763.0 130.066086 23318.0 132.082062 5809.0 142.066071 27212.0 144.045273 7901.0 146.060989 18994.0 148.040253 36251.0 158.060883 132211.0 160.076523 770888.0 162.055695 26255.0 174.055176 35505.0 185.9319 953056.0 186.056168 15257.0 186.939636 653954.0 191.057785 3686.0 201.927185 5463.0 203.058762 23270.0 204.066132 147581.0 204.087067 7701.0 207.976913 24166.0 214.971039 472833.0 222.0914 5627.0 223.048065 8481.0 235.048996 18883.0 236.072784 5511.0 237.079483 4075.0 238.051544 7323.0 238.087524 6174.0 250.087784 7822.0 264.067566 4482.0 265.074341 28836.0 266.083344 6106.0 292.062225 7176.0 293.070038 14668.0 294.076202 5029.0 308.129211 253646.0 343.992371 17618.0 346.007324 14686.0 357.971069 6322.0 371.987915 18458.0 402.034973 51889.0 420.04541 30909.0 486.97998 3735.0 495.066437 21605.0 524.107788 3279142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121521 PEPMASS=548.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO5/c1-3-33-22-15-18(14-19(28)26(22)31)24-23(16(2)29-20-10-7-11-21(30)25(20)24)27(32)34-13-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,24,29,31H,3,7,10-13H2,1-2H3 INCHIAUX=RAMCUYJHJZKSFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121521 SCANS=19086 50.670078 3093.0 73.950653 3503.0 79.054413 6289.0 92.375648 5190.0 103.054337 4499.0 104.284378 3688.0 105.06974 59669.0 106.072937 7799.0 111.968224 3485.0 133.699738 2972.0 164.511856 3285.0 184.072571 5607.0 206.080948 16435.0 206.639664 3672.0 228.062881 5209.0 241.157135 3575.0 257.540039 4314.0 444.043732 17561.0 519.06427 14675.0 544.78186 8475.0 548.103882 7838635.0 551.449402 7929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121522 PEPMASS=570.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pe ntahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO5/c1-3-33-22-15-18(14-19(28)26(22)31)24-23(16(2)29-20-10-7-11-21(30)25(20)24)27(32)34-13-12-17-8-5-4-6-9-17/h4-6,8-9,14-15,24,29,31H,3,7,10-13H2,1-2H3 INCHIAUX=RAMCUYJHJZKSFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121522 SCANS=19087 69.516968 3046.0 75.931183 2277.0 78.918678 52627.0 86.058594 2315.0 87.982971 2529.0 92.386467 3087.0 104.295662 4141.0 137.275604 2448.0 157.333984 2665.0 160.077209 5810.0 264.440338 3445.0 328.762299 3015.0 363.719452 2950.0 384.565216 3288.0 473.411987 2633.0 524.107544 35732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121523 PEPMASS=350.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)-1,3-dihydroquinazo line-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2ccccc2n(CC(=O)N2CCc3ccccc3C2)c1=O INCHI=InChI=1S/C20H19N3O3/c1-21-19(25)16-8-4-5-9-17(16)23(20(21)26)13-18(24)22-11-10-14-6-2-3-7-15(14)12-22/h2-9H,10-13H2,1H3 INCHIAUX=OUENEMLVGBJPOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121523 SCANS=19088 53.039009 10958.0 66.740189 3713.0 71.484306 2835.0 77.039146 11373.0 82.395523 3399.0 92.370628 3250.0 95.049057 4192.0 102.562721 3127.0 104.049316 37454.0 104.282112 4211.0 105.033501 30768.0 105.069908 2738.0 123.513168 3151.0 132.044464 4229209.0 134.085907 5310.0 134.096375 211583.0 150.054993 979918.0 189.065826 1213057.0 217.06076 2078713.0 289.582306 3230.0 329.576935 3329.0 350.14917 5044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121524 PEPMASS=372.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-1-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)-1,3-dihydroquinazo line-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2ccccc2n(CC(=O)N2CCc3ccccc3C2)c1=O INCHI=InChI=1S/C20H19N3O3/c1-21-19(25)16-8-4-5-9-17(16)23(20(21)26)13-18(24)22-11-10-14-6-2-3-7-15(14)12-22/h2-9H,10-13H2,1H3 INCHIAUX=OUENEMLVGBJPOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121524 SCANS=19089 58.093239 2659.0 60.36993 2161.0 66.739304 2930.0 104.278381 3046.0 151.076035 3904.0 178.099121 4311.0 179.10614 2823.0 198.997528 2604.0 300.839264 2965.0 371.609436 4015.0 372.131805 1723687.0 401.070221 3356.0 413.159058 34477.0 459.956604 2773.0 694.843323 2930.0 725.509399 3613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121525 PEPMASS=434.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)OCC(=O)c3ccc(C)cc3)c2)cc1OC INCHI=InChI=1S/C25H23NO6/c1-16-7-9-17(10-8-16)21(27)15-32-25(29)19-5-4-6-20(13-19)26-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=QGOSWHCKFNCREI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121525 SCANS=19090 53.039139 6776.0 53.506748 3657.0 63.188251 3277.0 63.602989 3066.0 65.039131 15296.0 74.502258 2974.0 79.017906 5061.0 79.054573 29384.0 81.069794 3681.0 90.034019 3794.0 93.033653 4367.0 93.057167 6447.0 94.041618 6757.0 98.036392 4775.0 109.028519 7719.0 109.064713 21895.0 111.007919 4082.0 111.043571 5122.0 118.91864 3149.0 121.028717 57175.0 122.036346 31480.0 126.031151 14123.0 135.043411 3012.0 146.023834 58005.0 149.023483 44286.0 151.038986 3838.0 155.07048 33958.0 165.054688 3625502.0 182.060379 5560.0 183.067642 7768.0 184.076385 5398.0 186.054016 6167.0 194.060867 5326.0 195.066376 5184.0 196.075455 36409.0 197.08316 5041.0 198.054672 43459.0 200.070847 6367.0 209.047577 5301.0 210.054764 6717.0 211.062531 13488.0 212.070587 203506.0 212.093826 6471.0 213.0784 30848.0 215.058441 6864.0 222.05365 3868.0 223.06282 54613.0 224.070328 32896.0 225.079269 6030.0 226.049835 20175.0 227.056717 6177.0 230.082809 22016.0 233.923355 4138.0 238.050568 4654.0 240.065353 257136.0 241.073181 126840.0 243.053162 57918.0 256.096863 39252.0 257.066467 3918.0 284.091614 2669008.0 287.081207 3669.0 302.102203 19579.0 344.146637 11795.0 447.522827 3316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121526 PEPMASS=432.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)OCC(=O)c3ccc(C)cc3)c2)cc1OC INCHI=InChI=1S/C25H23NO6/c1-16-7-9-17(10-8-16)21(27)15-32-25(29)19-5-4-6-20(13-19)26-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=QGOSWHCKFNCREI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121526 SCANS=19091 67.018463 17509.0 68.99778 5998.0 69.03418 41372.0 79.018623 3710.0 81.03434 6512.0 86.193077 2844.0 90.028923 5341.0 90.034752 83746.0 92.050583 22553.0 92.934448 3392.0 93.034416 39947.0 95.013588 39160.0 97.029297 24043.0 102.034752 3000.0 104.290573 5044.0 105.021942 206751.0 107.01387 57752.0 107.050034 5966.0 109.029297 18910.0 118.030479 4062.0 119.049896 10662.0 121.029213 16918.0 122.02494 24388.0 123.00882 43379.0 123.045799 3413.0 125.025063 8906.0 135.045105 14719.0 136.928696 3239.0 149.011765 17152.0 149.556961 3136.0 162.019913 16372.0 168.3414 3261.0 180.066788 3817.0 181.052719 16950.0 182.060989 15150.0 184.040543 15495.0 196.040588 23569.0 196.076889 53011.0 197.047272 21957.0 198.056274 3246.0 199.027634 3430.0 200.0354 14331.0 207.86853 2725.0 210.056274 35530.0 211.063507 11762.0 212.035629 17823.0 212.071259 24798.0 214.052567 3265.0 222.054489 2921.0 224.035324 13442.0 224.071304 13512.0 225.043259 109246.0 226.051041 137186.0 226.08783 13473.0 227.022034 5701.0 228.030365 31432.0 238.051285 15052.0 238.087555 5135.0 240.066772 168301.0 241.043289 4513.0 241.073807 50578.0 242.046051 13112.0 254.046005 25767.0 254.081802 18098.0 256.06546 5741.0 256.09848 35965.0 266.081512 9557.0 268.025543 14081.0 268.063171 12785.0 284.057678 5861.0 284.093201 15323.0 285.064209 22097.0 287.079712 26515.0 300.087067 71005.0 374.103821 4850.0 386.103546 5229.0 389.126221 16518.0 401.088196 5893.0 402.092834 19385.0 402.135712 30901.0 404.15033 357054.0 416.11499 13464.0 417.120056 18793.0 421.116455 5601.0 432.145142 858308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121527 PEPMASS=456.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)OCC(=O)c3ccc(C)cc3)c2)cc1OC INCHI=InChI=1S/C25H23NO6/c1-16-7-9-17(10-8-16)21(27)15-32-25(29)19-5-4-6-20(13-19)26-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=QGOSWHCKFNCREI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121527 SCANS=19092 54.795879 2867.0 59.4636 2862.0 68.298607 2692.0 70.928337 2519.0 82.396309 2759.0 90.163834 2643.0 91.391693 2709.0 97.218407 2586.0 136.204422 3161.0 208.496674 6724.0 244.095764 2805.0 390.431274 2761.0 433.372223 2898.0 441.116455 3752.0 456.141541 3564224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121528 PEPMASS=478.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-methylphenyl)-2-oxoethyl 3-[(3,4-dimethoxyphenyl)carbonylamino]benzoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2cccc(C(=O)OCC(=O)c3ccc(C)cc3)c2)cc1OC INCHI=InChI=1S/C25H23NO6/c1-16-7-9-17(10-8-16)21(27)15-32-25(29)19-5-4-6-20(13-19)26-24(28)18-11-12-22(30-2)23(14-18)31-3/h4-14H,15H2,1-3H3,(H,26,28) INCHIAUX=QGOSWHCKFNCREI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121528 SCANS=19093 50.41996 2731.0 58.66951 2714.0 73.957863 2834.0 82.403252 4206.0 89.628593 2590.0 90.035004 2746.0 92.382507 3298.0 93.034187 2429.0 105.022133 11191.0 196.076508 3066.0 208.624176 10700.0 226.052109 4030.0 240.067047 13201.0 241.074493 3050.0 266.986694 2597.0 282.202209 3174.0 340.315674 2673.0 393.979309 3534.0 402.098969 3973.0 404.150146 9322.0 432.144379 90009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121529 PEPMASS=369.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(4-chlorophenyl)sulfonyl]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C17H17ClO5S/c1-22-16-8-3-12(11-17(16)23-2)15(19)9-10-24(20,21)14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3 INCHIAUX=LYMGVZVSAYFQLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121529 SCANS=19094 55.018372 1845565.0 60.541241 2946.0 63.465191 2746.0 73.028847 22197.0 74.096947 3251.0 79.054459 5372.0 86.999657 15408.0 90.861687 3182.0 91.054092 3787.0 94.994873 3426.0 97.346619 3208.0 103.054008 13002.0 105.069946 6745.0 107.049393 4472.0 114.994308 14386.0 120.736259 3117.0 122.036148 4217.0 123.997566 13361.0 130.97168 219782.0 131.049606 6022.0 132.057175 3772.0 133.064713 23530.0 135.043991 4125.0 136.052307 5418.0 136.221039 3545.0 137.05957 26126.0 147.043442 23877.0 149.059967 6881.0 150.067535 29637.0 151.074997 43921.0 158.966553 1519631.0 160.051834 14164.0 161.059921 27433.0 162.067245 64270.0 163.075577 3699.0 165.055374 21638.0 165.090973 19071.0 166.057999 15013.0 175.074814 16217.0 178.060989 3402.0 193.085861 3053796.0 230.987488 194043.0 248.997543 25153.0 369.054626 35860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121530 PEPMASS=391.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-3-[(4-chlorophenyl)sulfonyl]propan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1OC INCHI=InChI=1S/C17H17ClO5S/c1-22-16-8-3-12(11-17(16)23-2)15(19)9-10-24(20,21)14-6-4-13(18)5-7-14/h3-8,11H,9-10H2,1-2H3 INCHIAUX=LYMGVZVSAYFQLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121530 SCANS=19095 67.125648 2518.0 71.086166 2571.0 73.093063 2197.0 75.553482 2497.0 88.960167 2379.0 95.127037 2461.0 104.298187 3001.0 118.666222 2826.0 136.221634 3173.0 141.86142 2721.0 146.080353 2463.0 149.023361 17712.0 177.816635 2259.0 196.06076 3920.0 215.068085 3703.0 224.091705 13051.0 257.101166 3685.0 349.314636 2600.0 361.110291 3882.0 373.92569 2480.0 391.037231 629404.0 391.154388 32501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121531 PEPMASS=429.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-7-[(3-methylphenyl)methyl]-8-nonylthio-1,3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C23H32N4O2S/c1-4-5-6-7-8-9-10-14-30-23-24-20-19(21(28)25-22(29)26(20)3)27(23)16-18-13-11-12-17(2)15-18/h11-13,15H,4-10,14,16H2,1-3H3,(H,25,28,29) INCHIAUX=CWXXSXSKGKICTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121531 SCANS=19096 51.02346 3666.0 53.03912 28686.0 55.05476 5538.0 69.070267 19382.0 77.039108 2968.0 79.05455 100166.0 79.20565 2817.0 83.08564 3124.0 84.592209 2592.0 95.0495 9478.0 103.054298 60640.0 104.280746 3369.0 105.069946 1684189.0 106.072884 5826.0 118.647263 3243.0 129.380371 2581.0 131.072876 10240.0 140.028091 5427.0 142.042984 4341.0 146.096466 3846.0 160.075714 3378.0 168.022842 10356.0 170.03804 9555.0 173.108261 4647.0 186.035095 3290.0 199.028076 6578.0 211.028473 15891.0 213.043839 40694.0 303.090271 11846.0 337.168365 32133.0 429.231323 718610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121532 PEPMASS=428.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-7-[(3-methylphenyl)methyl]-8-nonylthio-1,3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C23H32N4O2S/c1-4-5-6-7-8-9-10-14-30-23-24-20-19(21(28)25-22(29)26(20)3)27(23)16-18-13-11-12-17(2)15-18/h11-13,15H,4-10,14,16H2,1-3H3,(H,25,28,29) INCHIAUX=CWXXSXSKGKICTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121532 SCANS=19097 59.649658 2698.0 62.740372 2614.0 66.738609 2751.0 77.038322 3401.0 79.054512 90180.0 95.049316 3502.0 103.054207 47004.0 104.273849 3087.0 104.791763 2637.0 105.069908 2141321.0 135.079971 5536.0 165.091782 4535.0 179.05603 2922.0 193.072449 3804.0 211.028397 39159.0 263.150085 3112.0 269.102661 17159.0 284.12735 5034.0 297.133698 15744.0 302.082794 67640.0 316.096863 25113.0 323.152802 64656.0 344.13031 14743.0 347.356598 2848.0 350.087921 3119.0 351.234924 14741.0 368.222046 4582.0 381.227295 4421.0 384.881592 3149.0 395.243317 28563.0 405.524994 2927.0 428.223236 347700.0 429.232056 6324.0 435.40274 3099.0 536.28949 2803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121533 PEPMASS=356.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(4-methoxyphenyl)methyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-8-6-12(7-9-13)10-19-16(22)11-25-18-20-15-5-3-2-4-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=SWXDBTGADHLOAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121533 SCANS=19098 50.223061 2688.0 53.039051 17907.0 53.61557 2389.0 65.038963 4818.0 68.560097 2695.0 73.946777 3237.0 78.046669 15965.0 91.05442 53030.0 95.048981 5527.0 104.049667 3553.0 104.279297 3319.0 106.041069 12657.0 118.644173 2983.0 121.06469 2404140.0 132.04425 383389.0 150.054855 77588.0 165.963409 3038.0 168.110611 2345.0 191.02713 97311.0 210.55159 2973.0 219.021912 539860.0 262.772217 2740.0 325.808777 2782.0 356.105652 33354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121534 PEPMASS=354.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(4-methoxyphenyl)methyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-8-6-12(7-9-13)10-19-16(22)11-25-18-20-15-5-3-2-4-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=SWXDBTGADHLOAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121534 SCANS=19099 53.584251 2658.0 57.97522 127071.0 62.41209 2449.0 72.246834 2591.0 72.974831 18378.0 73.956337 3291.0 93.034157 5922.0 104.290756 3655.0 116.037979 21498.0 118.029823 4213.0 120.045341 32209.0 132.032944 15482.0 145.040924 240182.0 158.940201 3278.0 159.044006 384744.0 161.035782 55242.0 161.072418 53598.0 170.035233 5768.0 172.05191 21069.0 176.005066 38919.0 176.02298 64632.0 177.013092 208964.0 189.013138 89611.0 190.020874 7534.0 190.038635 37251.0 191.028809 254087.0 199.039444 4206.0 209.847046 4043.0 217.007568 43155.0 231.029861 4384.0 234.394836 2864.0 249.066574 38921.0 264.078094 728472.0 265.085724 28928.0 278.095428 19302.0 280.109497 1738565.0 320.104187 13770.0 354.092194 371180.0 355.105194 2969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121535 PEPMASS=378.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-N-[(4-methoxyphenyl)methyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2nc(O)c3ccccc3n2)cc1 INCHI=InChI=1S/C18H17N3O3S/c1-24-13-8-6-12(7-9-13)10-19-16(22)11-25-18-20-15-5-3-2-4-14(15)17(23)21-18/h2-9H,10-11H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=SWXDBTGADHLOAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121535 SCANS=19100 51.952251 2444.0 62.205318 2284.0 82.393837 3291.0 87.374878 2416.0 109.870239 3070.0 118.648758 2888.0 121.064728 192874.0 136.198303 3158.0 215.024246 4638.0 232.03891 5122.0 241.003784 251644.0 259.016235 3077.0 282.030304 4689.0 305.222198 2845.0 378.087524 2952537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121536 PEPMASS=787.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208483 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C INCHI=InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37?,38-,40-,41+,42-,43-/m0/s1 INCHIAUX=VHKXXVVRRDYCIK-RECDSVNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121536 SCANS=19101 57.069859 5107.0 58.572762 6067.0 65.277649 5680.0 66.00753 24879.0 67.054039 5488.0 81.069946 5967.0 82.400848 5786.0 88.331337 5723.0 92.375298 5886.0 95.085419 22074.0 97.090561 5394.0 107.08461 11053.0 118.656929 5806.0 121.100571 8062.0 123.080032 6441.0 133.025269 27728.0 134.070007 54856.0 137.132355 6152.0 147.116013 8935.0 149.057663 9698.0 150.111893 4904.0 151.074234 6064.0 159.041397 7113.0 160.049515 9154.0 161.057388 7960.0 163.109879 11498.0 165.125992 13392.0 168.475159 5713.0 168.494919 5532.0 172.049408 7108.0 177.087662 25935.0 179.067352 6808.0 189.051727 22577.0 189.088974 9278.0 202.52681 6574.0 204.038177 5726.0 204.074417 13077.0 205.083145 205592.0 205.117249 7683.0 207.135284 856652.0 209.113739 13177.0 213.087357 12517.0 219.098923 67574.0 221.114456 97400.0 229.082199 11875.0 230.090668 22849.0 231.098343 7278.0 233.11412 11140.0 235.166382 126914.0 243.098846 100290.0 247.093323 8579.0 249.145538 589549.0 250.794739 6041.0 261.108734 98134.0 265.140442 778537.0 279.156006 1896155.0 287.159363 8497.0 289.139618 21702.0 289.176056 28601.0 305.171478 62338.0 317.135468 29799.0 329.171204 11400.0 332.158539 12600.0 333.202789 459297.0 335.256958 6863.0 343.186707 24421.0 345.162689 7743.0 345.203491 83439.0 355.18573 74743.0 357.200287 8190.0 361.196686 177921.0 361.242126 10295.0 369.238525 6572.0 373.197723 233401.0 377.231049 7027.0 379.244598 31315.0 385.233307 80982.0 387.24881 53410.0 389.228546 21835.0 391.207977 28540.0 395.215973 7583.0 403.244598 2968692.0 407.23288 5822.0 413.228729 1294721.0 415.243591 9149.0 431.239471 4641112.0 447.304199 7793.0 457.288788 24545.0 475.300385 24461.0 485.324188 13630.0 495.309723 12309.0 503.332153 124992.0 513.317749 203232.0 531.328308 554375.0 545.344177 85235.0 743.496033 7853.0 769.336182 10598.0 769.483826 219348.0 787.4953 11740238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121537 PEPMASS=747.504 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208483 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C INCHI=InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37?,38-,40-,41+,42-,43-/m0/s1 INCHIAUX=VHKXXVVRRDYCIK-RECDSVNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121537 SCANS=19102 53.038971 6936.0 55.01849 33752.0 55.054749 55678.0 56.304249 3467.0 57.03397 54045.0 57.07045 35708.0 59.049561 6092.0 62.86554 4202.0 65.624573 3806.0 67.054626 100827.0 67.45652 3950.0 69.033928 190754.0 69.070229 146242.0 71.049507 70214.0 71.085869 4251.0 73.065018 21102.0 73.597473 3927.0 79.054543 61011.0 81.070183 210664.0 82.402077 4079.0 83.049149 41856.0 83.085899 48795.0 85.028297 6760.0 85.065247 30942.0 87.080399 6722.0 91.054207 61375.0 93.069977 135730.0 95.049271 76795.0 95.085632 281642.0 97.06488 196542.0 97.101349 8387.0 99.0439 26593.0 99.080597 70739.0 101.059853 18346.0 104.294533 4950.0 105.069901 104664.0 106.808296 4096.0 107.048897 8902.0 107.08551 219979.0 107.16433 3796.0 109.064697 67475.0 109.101189 108166.0 111.044479 5407.0 111.08036 176312.0 113.059624 9147.0 113.095947 39526.0 117.06987 9180.0 119.085503 116529.0 121.028191 5069.0 121.064499 40716.0 121.101212 137399.0 123.04406 26732.0 123.08049 88095.0 123.116753 123831.0 125.059624 5928.0 125.096062 41082.0 127.075188 29960.0 129.069626 6140.0 131.085739 27397.0 133.064774 8585.0 133.101273 82750.0 135.044022 40271.0 135.080154 26053.0 135.116791 117944.0 137.059921 17210.0 137.095947 73847.0 137.132355 104167.0 139.075333 40955.0 139.111801 39537.0 141.127304 39252.0 143.085663 26063.0 145.064789 31220.0 145.10141 42749.0 147.080902 28157.0 147.116821 108924.0 149.059601 87633.0 149.096222 57392.0 149.132492 8618.0 151.075424 24256.0 151.111923 77371.0 153.127228 33787.0 156.092407 7005.0 157.101624 21433.0 159.080185 25231.0 159.117203 9657.0 161.096298 23423.0 161.132538 44468.0 163.075378 25865.0 163.111511 77268.0 163.147964 15542.0 165.0914 6958.0 165.127258 157734.0 167.10762 4189.0 169.122284 21749.0 171.11554 13311.0 173.095886 24469.0 173.133301 7913.0 175.075836 5226.0 175.112244 32594.0 175.147675 32952.0 177.090591 9195.0 177.127625 5810.0 179.105377 6032.0 179.143097 41001.0 181.121796 53980.0 181.157974 14861.0 183.13768 82078.0 185.097748 5176.0 185.133514 5056.0 187.112076 26070.0 189.091019 3779.0 189.127365 69771.0 191.106659 21749.0 191.143723 16938.0 193.158966 20362.0 197.131638 4172.0 197.152924 5513.0 199.111908 18263.0 199.133163 38025.0 201.12738 7841.0 203.10614 19047.0 203.143906 31489.0 205.086212 24587.0 207.137817 57063.0 211.096207 22220.0 213.128128 6969.0 215.106339 44289.0 215.143661 5209.0 217.121902 75401.0 221.117249 8504.0 221.153198 40462.0 225.148026 87692.0 227.104584 4599.0 231.138184 5515.0 231.17421 5171.0 233.188522 5147.0 239.141891 5207.0 239.164658 54319.0 241.15947 7218.0 247.171082 4674.0 249.150192 6447.0 249.184738 14887.0 251.199982 41892.0 259.168365 8450.0 267.194946 4592.0 269.153625 21794.0 275.163788 4336.0 277.143951 4732.0 277.178772 7043.0 283.16925 8285.0 287.163574 37837.0 287.495605 5303.0 295.189453 5483.0 301.179718 51350.0 303.230957 5694.0 313.214935 8908.0 315.192139 4750.0 321.241425 72515.0 323.851074 4279.0 337.215149 9325.0 339.252747 64316.0 355.226013 99560.0 357.261169 7641.0 369.238007 5547.0 373.236969 434277.0 385.124176 4105.0 391.247009 263296.0 397.271545 5241.0 399.289062 54822.0 417.298767 23035.0 425.26825 20659.0 437.304962 8420.0 443.27774 30850.0 455.315674 100773.0 461.292725 9295.0 467.31366 5794.0 473.326141 98940.0 491.33606 47888.0 607.395081 5621.0 693.469727 19864.0 711.480774 47049.0 729.492798 259460.0 747.503174 261144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121538 PEPMASS=763.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208483 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C INCHI=InChI=1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37?,38-,40-,41+,42-,43-/m0/s1 INCHIAUX=VHKXXVVRRDYCIK-RECDSVNZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121538 SCANS=19103 73.593872 2982.0 87.044991 53256.0 88.021217 3024.0 95.050201 4571.0 99.081299 22435.0 104.310722 3066.0 123.081673 3953.0 137.095856 3994.0 139.112686 27645.0 165.091888 6801.0 210.730606 3440.0 255.160034 43498.0 268.122864 3174.0 295.100983 3827.0 335.326202 3617.0 407.246613 5000.0 432.503052 3298.0 745.497253 4526.0 763.501099 98612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121539 PEPMASS=395.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(adamantanylcarbonylamino)-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C24H30N2O3/c1-2-29-22(27)21(10-18-14-25-20-6-4-3-5-19(18)20)26-23(28)24-11-15-7-16(12-24)9-17(8-15)13-24/h3-6,14-17,21,25H,2,7-13H2,1H3,(H,26,28) INCHIAUX=ULEUMMGDTQLOKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121539 SCANS=19104 53.039059 5748.0 55.05484 2813.0 67.054741 31258.0 69.07 3050.0 70.392487 2811.0 77.038406 3111.0 79.054466 84233.0 80.626839 2969.0 81.070084 20233.0 82.397797 3133.0 91.05426 6987.0 93.063583 5399.0 93.069939 132758.0 105.033257 48866.0 107.085518 106532.0 118.06588 5337.0 118.652603 3219.0 130.065155 47278.0 135.116714 4350163.0 143.072678 12274.0 144.080795 13425.0 146.059555 31313.0 170.059998 29300.0 174.090988 4707.0 176.143555 6849.0 179.962143 3097.0 180.137695 5434.0 188.070297 58599.0 216.10144 40692.0 220.132553 33764.0 251.075806 3123.0 293.200439 3748.0 321.195496 433555.0 331.180847 7526.0 349.190186 332396.0 350.208832 6557.0 367.236389 5379.0 377.222656 22234.0 395.232025 586567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121540 PEPMASS=417.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-(adamantanylcarbonylamino)-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C24H30N2O3/c1-2-29-22(27)21(10-18-14-25-20-6-4-3-5-19(18)20)26-23(28)24-11-15-7-16(12-24)9-17(8-15)13-24/h3-6,14-17,21,25H,2,7-13H2,1H3,(H,26,28) INCHIAUX=ULEUMMGDTQLOKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121540 SCANS=19105 56.987518 2709.0 60.85244 2678.0 62.602211 2747.0 65.364113 2390.0 67.596893 2380.0 68.822304 3028.0 197.361359 3077.0 231.49263 2606.0 263.510712 3466.0 417.081818 62444.0 417.213928 1865783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121541 PEPMASS=393.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-(adamantanylcarbonylamino)-3-indol-3-ylpropanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C24H30N2O3/c1-2-29-22(27)21(10-18-14-25-20-6-4-3-5-19(18)20)26-23(28)24-11-15-7-16(12-24)9-17(8-15)13-24/h3-6,14-17,21,25H,2,7-13H2,1H3,(H,26,28) INCHIAUX=ULEUMMGDTQLOKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121541 SCANS=19106 68.995499 5668.0 70.559387 2408.0 71.266327 2462.0 115.556847 2651.0 116.051086 5756.0 118.992371 9408.0 127.650383 2797.0 130.992889 2904.0 142.992844 4449.0 152.428162 2512.0 168.989609 3178.0 174.129272 4877.0 180.989319 3208.0 192.989624 57215.0 218.118835 734891.0 236.128723 31670.0 242.986221 37919.0 248.457886 2502.0 254.986542 20379.0 264.16095 119732.0 287.947327 3037.0 299.936432 2530.0 306.981964 4132.0 323.982208 11431.0 342.980255 5529.0 372.976929 3554.0 392.977051 134958.0 393.218872 365343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121542 PEPMASS=439.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-(adamantanylcarbonylamino)-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C24H30N2O3/c1-2-29-22(27)21(10-18-14-25-20-6-4-3-5-19(18)20)26-23(28)24-11-15-7-16(12-24)9-17(8-15)13-24/h3-6,14-17,21,25H,2,7-13H2,1H3,(H,26,28) INCHIAUX=ULEUMMGDTQLOKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121542 SCANS=19107 68.995522 2331.0 82.404091 3301.0 136.218536 2582.0 166.924911 3098.0 178.142746 2535.0 179.758911 2890.0 208.049362 13462.0 218.118835 65267.0 264.162567 3193.0 266.986786 4650.0 302.984985 2848.0 303.258545 3748.0 304.985901 2567.0 328.332642 2423.0 354.980225 13551.0 378.979126 9249.0 393.219116 60459.0 398.98114 4252.0 418.983459 5344.0 438.981567 13505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121543 PEPMASS=214.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-pyrrolylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)n1cccc1 INCHI=InChI=1S/C13H13NO2/c15-13(16)12(14-8-4-5-9-14)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,15,16) INCHIAUX=SSUGRWDGXQIOME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121543 SCANS=19108 53.601559 2595.0 55.899559 2281.0 63.5625 2057.0 66.034607 2539794.0 90.986412 2395.0 119.049728 2955.0 119.923668 2310.0 130.892731 2484.0 136.257294 2716.0 142.066452 2324.0 147.04512 192008.0 198.994385 2793.0 214.020203 4415.0 214.087341 262636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121544 PEPMASS=216.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-pyrrolylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)n1cccc1 INCHI=InChI=1S/C13H13NO2/c15-13(16)12(14-8-4-5-9-14)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,15,16) INCHIAUX=SSUGRWDGXQIOME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121544 SCANS=19109 53.039051 4168.0 65.038933 4780.0 68.049828 298726.0 69.033989 4484.0 73.514 3184.0 78.046753 3153.0 79.054459 231499.0 80.044724 5438.0 80.049713 127177.0 81.929466 2942.0 89.079933 2778.0 91.054298 862125.0 92.049583 18132.0 93.069893 17271.0 96.044617 6393.0 103.054123 790996.0 104.04953 12618.0 104.325546 4691.0 105.069817 28251.0 106.056587 12830.0 107.049026 546748.0 108.044434 3456.0 110.059982 50653.0 115.054169 11476.0 117.854668 2772.0 120.080704 6700.0 121.064568 20085.0 124.039124 12157.0 124.065964 3679.0 125.047569 4342.0 128.061584 39267.0 129.06958 24886.0 130.065414 5914.0 131.049026 378764.0 133.930664 3344.0 137.712006 2638.0 141.069443 19979.0 142.065048 5544.0 142.076874 2863.0 143.085419 97016.0 144.080963 15109.0 149.059311 44731.0 151.938599 12011.0 152.061859 5921.0 153.069641 172881.0 154.06488 14492.0 155.072647 67654.0 167.071732 3410.0 168.080597 509755.0 169.088531 12315.0 170.096207 1963300.0 180.080719 6696.0 185.973282 11340.0 186.976212 3558.0 187.980591 22756.0 188.107086 47205.0 198.09111 3958.0 215.973938 74151.0 216.101608 1367454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121545 PEPMASS=260.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-pyrrolylpropanoic acid CollisionEnergy:205060 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)n1cccc1 INCHI=InChI=1S/C13H13NO2/c15-13(16)12(14-8-4-5-9-14)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,15,16) INCHIAUX=SSUGRWDGXQIOME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121545 SCANS=19110 54.30201 2157.0 66.772163 2288.0 69.28701 2153.0 85.795273 2307.0 98.93792 2116.0 110.191277 2194.0 117.506317 2264.0 148.864624 2147.0 155.069504 2951.0 165.054871 3878.0 166.057663 3081.0 168.525208 2254.0 225.442123 2498.0 244.275391 2348.0 260.065399 553041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121546 PEPMASS=429.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-pyrrolylpropanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)n1cccc1 INCHI=InChI=1S/C13H13NO2/c15-13(16)12(14-8-4-5-9-14)10-11-6-2-1-3-7-11/h1-9,12H,10H2,(H,15,16) INCHIAUX=SSUGRWDGXQIOME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121546 SCANS=19111 56.22868 2501.0 66.034477 208975.0 73.988113 2732.0 91.386497 2391.0 92.425659 3287.0 104.339401 2112.0 118.71244 2833.0 147.045853 10779.0 164.429703 2713.0 176.279526 2319.0 202.425369 2942.0 214.086975 150722.0 234.593475 2410.0 308.276215 2371.0 353.271545 2625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121547 PEPMASS=377.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cc(C)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H20N4OS/c1-13-5-8-17(9-6-13)25-19-18(20(26)23-12-22-19)24-21(25)27-11-16-10-14(2)4-7-15(16)3/h4-10,12H,11H2,1-3H3,(H,22,23,26) INCHIAUX=OJVXYGVBHPLNHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121547 SCANS=19112 53.039059 13359.0 57.992661 2620.0 59.455818 2776.0 64.170219 3320.0 65.038971 23063.0 66.407494 2919.0 66.736282 3806.0 74.010338 2791.0 77.038818 7005.0 78.046791 5348.0 78.752602 2697.0 78.920151 2930.0 79.05452 59785.0 91.054329 657110.0 93.069939 45149.0 95.04953 7153.0 99.154587 3230.0 103.054153 70565.0 104.061974 76818.0 104.279312 3493.0 115.053917 32863.0 117.069817 202796.0 118.640907 3515.0 119.08548 6993939.0 121.063911 3484.0 133.635254 3134.0 137.863205 2812.0 167.001633 3584.0 198.877945 3422.0 217.174637 3361.0 238.901138 3007.0 259.064606 67748.0 377.142334 829884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121548 PEPMASS=399.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cc(C)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H20N4OS/c1-13-5-8-17(9-6-13)25-19-18(20(26)23-12-22-19)24-21(25)27-11-16-10-14(2)4-7-15(16)3/h4-10,12H,11H2,1-3H3,(H,22,23,26) INCHIAUX=OJVXYGVBHPLNHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121548 SCANS=19113 53.400501 2404.0 65.727676 2321.0 71.87339 2158.0 76.445084 2627.0 88.584396 2796.0 91.054512 2601.0 92.370331 2985.0 92.771332 2834.0 118.646378 2550.0 119.085472 36108.0 125.582283 2612.0 142.468628 2483.0 216.101151 2934.0 279.030579 101862.0 280.0383 56081.0 399.124603 1045475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121549 PEPMASS=375.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2,5-dimethylphenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cc(C)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H20N4OS/c1-13-5-8-17(9-6-13)25-19-18(20(26)23-12-22-19)24-21(25)27-11-16-10-14(2)4-7-15(16)3/h4-10,12H,11H2,1-3H3,(H,22,23,26) INCHIAUX=OJVXYGVBHPLNHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121549 SCANS=19114 57.975201 44920.0 68.995293 22718.0 92.995659 8998.0 102.956863 19419.0 112.984917 2974.0 130.992844 4425.0 137.685776 2630.0 154.99231 21530.0 155.061371 21701.0 192.989609 4685.0 197.059082 32512.0 198.06749 11153.0 204.989426 4677.0 225.078522 10194.0 228.02359 5088.0 230.985733 4226.0 233.612839 3031.0 242.986755 15114.0 251.982117 3310.0 255.034821 115969.0 256.042542 373703.0 304.982849 22723.0 310.015686 2707.0 330.979919 2483.0 354.979919 127181.0 374.98526 83401.0 375.128387 136987.0 398.324921 2480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121550 PEPMASS=412.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(3-methylphenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)c1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-3-2-4-13(5-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6- INCHIAUX=RHOLSEMRDFGQCE-UUASQNMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121550 SCANS=19115 52.44622 4957.0 65.998016 33957.0 68.997711 25638.0 69.008797 12748.0 74.618423 4982.0 76.01886 21154.0 81.993156 66585.0 90.034851 9500.0 91.018547 21698.0 95.024567 11099.0 102.034752 50748.0 104.297081 5724.0 106.066048 211674.0 114.03476 49835.0 115.018837 33605.0 115.028458 5238.0 116.026482 21632.0 116.05024 7868.0 117.034752 5926.0 118.029846 12536.0 119.318909 5262.0 120.045357 133840.0 123.019852 279413.0 123.029999 8897.0 126.99514 8200.0 128.037857 54965.0 128.047241 5252.0 130.029694 1067821.0 131.013443 22995.0 131.037506 263623.0 131.061203 9038.0 132.045334 332277.0 133.028763 7450.0 134.024857 13581.0 134.060654 12839.0 135.994873 7885.0 141.045349 9195.0 142.029617 30290.0 142.989899 8064.0 144.045273 173234.0 145.029327 28922.0 145.040817 11587.0 146.024643 365197.0 147.032684 11903.0 147.996002 27088.0 148.040421 130776.0 149.973618 6152.0 149.987534 292828.0 150.995422 307716.0 154.005707 8392.0 155.01416 32860.0 156.032867 510471.0 157.017395 10569.0 157.040298 30687.0 158.024612 883940.0 159.019272 9637.0 159.032547 54341.0 159.055893 12411.0 160.040161 173891.0 161.072266 101242.0 162.995468 207135.0 163.088089 9737.0 163.990265 18310.0 164.003418 255414.0 164.998505 604349.0 166.006287 229828.0 169.039917 57462.0 170.024536 24960.0 170.048203 20722.0 171.032547 6236.0 171.05603 38987.0 172.027206 30280.0 172.041382 79281.0 173.036362 9202.0 174.019318 76668.0 175.990479 10872.0 176.034622 38711.0 178.006775 51247.0 178.990555 132315.0 179.985397 9391.0 185.035416 109522.0 186.019608 122763.0 186.042694 32571.0 187.030121 9060.0 187.051147 73816.0 188.035187 37484.0 188.056732 19488.0 189.066818 903857.0 190.007385 43568.0 190.990845 9818.0 191.98526 32877.0 192.993027 60531.0 194.001099 462238.0 194.989853 6425.0 195.008835 46698.0 197.035706 21949.0 198.019974 11562.0 200.022446 563599.0 201.030518 142547.0 203.985245 23368.0 206.003265 15034.0 207.009628 11743.0 208.015976 6767.0 213.03038 391786.0 214.03801 266218.0 215.046112 414712.0 218.001236 286701.0 218.996338 6995.0 219.980255 7889.0 220.988022 30923.0 221.010818 10455.0 221.996811 45492.0 228.01506 9124.0 229.025208 45234.0 232.988098 50374.0 233.011703 6193.0 233.996628 83457.0 234.992569 5911.0 235.998947 23334.0 237.007187 41943.0 240.016846 8172.0 241.000275 6781.0 241.025558 154763.0 242.03334 29970.0 243.0401 58255.0 246.990097 6358.0 248.001312 5500.0 249.00737 77206.0 250.014908 39208.0 251.021759 8679.0 261.99115 345502.0 265.002808 59589.0 269.019836 9416.0 275.994476 35660.0 277.002808 42592.0 278.012604 10018.0 279.017761 195163.0 282.004028 94401.0 303.075012 13046.0 304.996674 187782.0 305.088409 7099.0 339.056519 7430.0 348.098175 91007.0 376.094788 51090.0 382.061523 23599.0 383.067627 170738.0 384.07547 230887.0 409.877686 10362.0 409.929382 7677.0 411.062653 13005.0 412.070282 13698747.0 414.225403 8310.0 414.27652 9747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121551 PEPMASS=414.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(3-methylphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)c1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-3-2-4-13(5-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6- INCHIAUX=RHOLSEMRDFGQCE-UUASQNMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121551 SCANS=19116 63.665901 2711.0 82.397087 3384.0 93.057487 4883.0 108.080597 81266.0 120.080719 22255.0 138.010391 4106.0 143.161148 3230.0 147.994766 27628.0 148.999298 2927.0 150.010437 11896.0 161.022171 2761.0 163.989532 38868.0 166.005112 42545.0 171.031204 46750.0 175.989182 13792.0 178.005295 13151.0 181.005295 15128.0 187.026108 14081.0 188.03418 10685.0 189.041748 85973.0 191.984283 120597.0 194.000061 331368.0 195.00766 45129.0 196.016541 5034.0 201.041702 5057.0 205.999985 403901.0 208.016068 11627.0 215.02092 422438.0 216.052811 15464.0 219.979187 233761.0 221.010132 11236.0 224.010483 710954.0 236.011063 13579.0 237.989914 31099.0 240.005173 3512.0 244.047287 65774.0 247.026245 14838.0 249.005112 36687.0 249.989563 121820.0 278.986603 6773.0 279.0159 322173.0 297.026642 700749.0 306.9711 6934.0 307.010956 170586.0 312.422699 3078.0 320.04248 12133.0 330.407318 3286.0 346.869415 2786.0 396.073639 64453.0 414.083496 84978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121552 PEPMASS=436.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(3-methylphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)c1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-3-2-4-13(5-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6- INCHIAUX=RHOLSEMRDFGQCE-UUASQNMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121552 SCANS=19117 51.835411 2509.0 67.114609 2847.0 70.420853 2609.0 73.271759 3307.0 94.391319 2507.0 212.478821 3644.0 428.7323 2542.0 433.360443 2913.0 436.065918 1339095.0 454.816376 2974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121553 PEPMASS=825.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(3-methylphenyl)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)c1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-3-2-4-13(5-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6- INCHIAUX=RHOLSEMRDFGQCE-UUASQNMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121553 SCANS=19118 58.367088 3184.0 63.514931 3686.0 73.959633 3334.0 80.344299 3455.0 82.404419 3319.0 85.018349 3276.0 92.382492 3766.0 112.447418 3821.0 118.66333 3792.0 123.019028 3983.0 130.029968 24654.0 131.038086 4639.0 132.045517 7063.0 144.045624 4786.0 146.02417 4925.0 146.378494 3903.0 150.995163 3829.0 156.03299 12307.0 158.025131 24469.0 162.99469 3985.0 164.998154 7804.0 166.007324 4913.0 172.03923 4863.0 189.066986 21678.0 194.001251 15031.0 200.023163 13686.0 208.910675 15020.0 213.029434 5139.0 214.036697 4026.0 215.046188 16155.0 238.215775 4192.0 261.992523 4368.0 303.235413 5879.0 347.01178 3900.0 383.070038 4734.0 412.07016 482467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121554 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-methoxyphenyl)methyl]-2-purin-6-ylthioacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-22-11-4-2-10(3-5-11)6-16-12(21)7-23-15-13-14(18-8-17-13)19-9-20-15/h2-5,8-9H,6-7H2,1H3,(H,16,21)(H,17,18,19,20) INCHIAUX=XLJQMEUZSPZIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121554 SCANS=19119 50.01553 8229.0 51.023491 9304.0 52.71563 6279.0 53.03928 6604.0 54.049068 7757.0 61.62566 6816.0 64.392059 7710.0 65.038834 45067.0 75.002571 6234.0 77.038963 40327.0 77.895126 6786.0 78.046532 201961.0 78.051064 13206.0 81.033691 32185.0 89.039352 7452.0 89.844887 7191.0 90.045982 8000.0 90.222687 7213.0 91.054237 511419.0 93.069962 40869.0 95.049171 92707.0 105.044441 11664.0 106.040657 120464.0 111.001152 87604.0 119.035103 100306.0 121.064613 23792974.0 124.049881 32071.0 125.004044 36985.0 134.058426 662621.0 137.045639 45365.0 138.01207 117684.0 140.02681 14374.0 142.906433 10048.0 151.061127 64858.0 165.02269 4924161.0 167.038223 1234775.0 179.038818 10372.0 193.017517 7238454.0 212.582962 7700.0 330.100952 1606796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121555 PEPMASS=328.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(4-methoxyphenyl)methyl]-2-purin-6-ylthioacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-22-11-4-2-10(3-5-11)6-16-12(21)7-23-15-13-14(18-8-17-13)19-9-20-15/h2-5,8-9H,6-7H2,1H3,(H,16,21)(H,17,18,19,20) INCHIAUX=XLJQMEUZSPZIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121555 SCANS=19120 57.36351 8976.0 57.975231 149107.0 60.974892 12680.0 66.009521 12334.0 72.975098 220237.0 81.975487 8800.0 90.009789 57532.0 92.025429 262701.0 92.392212 11238.0 105.033989 10895.0 106.028687 46887.0 106.041206 89024.0 107.012123 14501.0 117.020821 5490164.0 118.029449 95242.0 119.0364 6367946.0 120.021553 10443.0 122.989388 84228.0 123.997803 37423.0 130.028519 38434.0 132.032135 132808.0 132.044037 915817.0 133.03952 6788532.0 134.024139 9413.0 134.046768 13609.0 135.031281 198918.0 135.997559 145512.0 146.047958 16122.0 150.000641 5590563.0 151.008438 3111704.0 154.007889 42269.0 157.998489 10999.0 158.02356 9835.0 159.031189 10186.0 160.040268 18637.0 163.00853 2380706.0 164.016785 48686.0 164.033798 297097.0 165.024063 1370902.0 173.03421 78435.0 184.516129 10267.0 191.003448 8028781.0 198.86618 10896.0 211.369247 12662.0 223.063644 19391.0 238.072723 20408.0 239.082275 12969.0 252.088837 10916.0 254.104889 4695955.0 269.105194 18395.0 294.098511 83893.0 328.087616 13631074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121556 PEPMASS=352.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-methoxyphenyl)methyl]-2-purin-6-ylthioacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-22-11-4-2-10(3-5-11)6-16-12(21)7-23-15-13-14(18-8-17-13)19-9-20-15/h2-5,8-9H,6-7H2,1H3,(H,16,21)(H,17,18,19,20) INCHIAUX=XLJQMEUZSPZIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121556 SCANS=19121 67.695534 2182.0 73.957161 3145.0 82.402046 2724.0 87.839111 2325.0 121.064453 4705.0 136.215118 2463.0 189.019608 3757.0 215.0 19644.0 274.278381 2645.0 352.083099 1392640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121557 PEPMASS=657.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(4-methoxyphenyl)methyl]-2-purin-6-ylthioacetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CN=C(O)CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-22-11-4-2-10(3-5-11)6-16-12(21)7-23-15-13-14(18-8-17-13)19-9-20-15/h2-5,8-9H,6-7H2,1H3,(H,16,21)(H,17,18,19,20) INCHIAUX=XLJQMEUZSPZIKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121557 SCANS=19122 66.757133 3317.0 76.249039 2748.0 80.691231 2724.0 87.319733 2951.0 117.020683 34913.0 119.036339 38599.0 132.0448 3762.0 133.039322 52763.0 136.238251 3090.0 150.000412 36977.0 151.008362 13851.0 160.558228 3311.0 163.009003 13815.0 165.024384 12689.0 191.003433 62939.0 208.958542 8051.0 254.105133 37080.0 269.892365 3135.0 328.087494 152800.0 348.968842 3169.0 645.66333 4158.0 686.48938 4175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121558 PEPMASS=374.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO4/c1-3-25-20(24)19-13(2)22(17-9-8-14(23)12-15(17)19)10-11-26-18-7-5-4-6-16(18)21/h4-9,12,23H,3,10-11H2,1-2H3 INCHIAUX=WBIPQNHZBSDIPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121558 SCANS=19123 51.750401 3334.0 63.514 3030.0 79.054459 2988.0 91.054413 50520.0 103.054169 6999.0 105.069862 16771.0 107.049438 6327.0 115.054878 3367.0 117.057533 13368.0 117.069359 4490.0 118.06488 6934.0 118.644852 2906.0 119.048927 5557.0 120.05722 23719.0 120.080994 4025.0 125.014687 4317.0 127.031273 12012.0 128.061234 6242.0 129.069946 35123.0 130.065231 21526.0 131.049149 13387.0 131.073074 134985.0 132.080688 27907.0 133.052322 76305.0 133.063416 7186.0 133.088974 4356.0 134.05954 5542.0 139.056412 3012.0 144.044556 3218.0 144.080643 26339.0 145.05246 49307.0 145.064102 7850.0 145.088531 23186.0 146.060181 99001.0 146.096405 204356.0 147.067886 180905.0 148.075073 27610.0 153.010025 4639.0 155.025482 35921.0 156.080856 23077.0 157.088638 3891.0 158.060104 44390.0 158.095963 3533.0 159.067856 117441.0 159.10405 10915.0 160.075668 966030.0 162.054382 5319.0 172.039536 3924.0 172.075684 101988.0 173.047211 698548.0 173.083389 461927.0 174.055435 37000.0 174.091324 447381.0 175.063004 28030.0 175.09903 87474.0 176.070801 10791.0 186.054825 53699.0 186.090927 3610.0 187.098846 18610.0 188.070526 5984.0 188.106628 58687.0 200.070709 119414.0 201.0784 163128.0 202.122559 63971.0 203.130173 5139.0 204.065613 72489.0 217.073273 3694.0 218.081131 42780.0 234.091507 5331.0 246.112381 32267.0 249.116043 3689.0 287.224365 3610.0 301.085388 60007.0 302.093842 139541.0 328.073059 849378.0 330.125519 90056.0 346.083679 63753.0 374.11496 1040202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121559 PEPMASS=418.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO4/c1-3-25-20(24)19-13(2)22(17-9-8-14(23)12-15(17)19)10-11-26-18-7-5-4-6-16(18)21/h4-9,12,23H,3,10-11H2,1-2H3 INCHIAUX=WBIPQNHZBSDIPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121559 SCANS=19124 78.581673 2400.0 82.407143 2626.0 104.29834 2833.0 126.995621 31274.0 131.320511 2277.0 146.960648 3187.0 197.007065 2875.0 210.509872 2620.0 372.099304 17573.0 390.056152 2494.0 417.981964 2341.0 420.312439 2486.0 422.03891 2443.0 520.865112 2507.0 678.768433 2596.0 794.543518 2815.0 814.890686 2454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121560 PEPMASS=325.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(6-chloro-2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2c(F)cccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-8(14)3-2-4-9(7)15/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=UVGRVNQLRMADLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121560 SCANS=19125 57.01395 5066.0 62.024948 2999.0 83.029289 25690.0 84.037102 6613.0 97.044571 6678.0 104.283867 3725.0 107.0289 122276.0 108.036903 30357.0 116.99015 39054.0 122.999397 5100.0 137.045212 6995.0 140.026489 3614.0 142.565262 7210.0 143.005707 9526690.0 143.449097 6525.0 149.045471 19868.0 165.016129 4377.0 181.018707 5492.0 182.025497 199198.0 184.03186 150585.0 195.031509 5208.0 289.056213 4441.0 325.031219 2577025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121561 PEPMASS=347.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(6-chloro-2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2c(F)cccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-8(14)3-2-4-9(7)15/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=UVGRVNQLRMADLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121561 SCANS=19126 55.996052 2414.0 65.959961 2359.0 78.179878 2591.0 92.384933 2642.0 112.432854 2524.0 120.863983 2732.0 161.843338 2643.0 199.372574 2504.0 204.007324 305915.0 211.456314 4687.0 289.054688 13780.0 311.036285 4426.0 347.013275 1974274.0 360.903412 3067.0 388.037567 2670.0 634.066528 2697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121562 PEPMASS=323.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(6-chloro-2-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2c(F)cccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-8(14)3-2-4-9(7)15/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=UVGRVNQLRMADLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121562 SCANS=19127 57.975349 5625.0 77.291138 2073.0 82.416183 3028.0 100.524071 2204.0 102.698097 2235.0 102.846001 2139.0 104.30825 2427.0 118.103989 2296.0 131.201691 3061.0 147.030319 2795.0 179.003311 30306.0 180.010941 109456.0 183.013657 10215.0 192.989807 4658.0 211.297485 4220.0 258.980957 3278.0 282.982056 2579.0 303.011414 16744.0 321.721283 2273.0 323.018799 20004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121563 PEPMASS=474.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4ccc(F)c(Cl)c4)CC3)c2c1 INCHI=InChI=1S/C24H25ClFN3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-17-3-5-21(26)20(25)12-17/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=BBDAHOANYVIPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121563 SCANS=19128 68.04985 45182.0 69.045242 25429.0 70.065514 989455.0 72.044746 40242.0 72.081131 248759.0 80.04982 19237.0 80.948463 8088.0 81.045013 17547.0 82.052834 176025.0 82.065041 36759.0 82.396057 3626.0 83.060669 50134.0 84.06852 54129.0 84.081062 22900.0 85.076271 45785.0 91.054413 6864.0 95.060799 5245.0 96.068382 45085.0 97.076088 4099778.0 98.083862 491850.0 99.09169 308516.0 105.069817 7056.0 109.028687 6212.0 110.083969 5850.0 111.091614 95657.0 111.099571 5923.0 112.09967 12895.0 116.320259 3390.0 119.049477 16105.0 131.049576 6240.0 133.064285 27575.0 135.044159 5964.0 145.065155 20710.0 147.0439 166128.0 147.080292 5221.0 149.060043 15082.0 149.16481 3614.0 158.017227 22602.0 161.060532 18618.0 161.096848 5904.0 163.038956 14088.0 163.074936 5478.0 172.032761 5199.0 172.075027 4587.0 173.060226 5039.0 175.039536 20508.0 175.075302 320672.0 176.047821 6731.0 177.090622 4041.0 183.995728 3763.0 186.031433 14342.0 186.09201 5871.0 188.070602 8271.0 189.09169 24429.0 191.069748 52370.0 201.057632 5413.0 201.076508 5295.0 202.085861 14306.0 203.070877 43505.0 205.086243 3547.0 214.086014 7062.0 216.064835 6949.0 216.101913 70900.0 217.086472 19271.0 218.119934 4000.0 228.066925 5869.0 229.074356 24691.0 230.079865 29793.0 230.118301 20965.0 242.08078 6036.0 244.096512 83167.0 244.123154 7485.0 246.112091 47243.0 255.113434 5894.0 256.097473 26898.0 257.091614 15356.0 258.112427 140275.0 258.141479 7042.0 270.114532 4454.0 271.109161 6468.0 272.122742 4437.0 273.121735 5341.0 286.131042 43331.0 288.145874 8267.0 299.138214 6364.0 301.154205 893408.0 416.136658 25914.0 419.302216 4794.0 446.167572 4087.0 453.102081 5686.0 453.605408 6835.0 474.158691 4263930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121564 PEPMASS=472.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4ccc(F)c(Cl)c4)CC3)c2c1 INCHI=InChI=1S/C24H25ClFN3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-17-3-5-21(26)20(25)12-17/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=BBDAHOANYVIPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121564 SCANS=19129 60.0616 2770.0 70.20031 3017.0 74.373299 2795.0 82.029457 12070.0 97.790527 2648.0 104.301537 2986.0 105.447639 2737.0 109.040962 4188.0 131.04924 2833.0 132.021957 19393.0 135.045944 2832.0 143.006485 2686.0 144.002335 559976.0 145.030289 3958.0 146.037582 28185.0 149.027756 4693.0 161.024719 14268.0 161.047379 3692.0 161.061096 3604.0 162.032654 4545.0 164.015366 6263.0 169.981354 11472.0 173.048111 60596.0 174.03241 42601.0 174.056015 6271.0 175.039993 15725.0 183.997253 43312.0 186.018921 3597.0 187.041672 9404.0 188.035461 60489.0 188.069244 3793.0 189.042953 32831.0 197.048447 22257.0 198.055527 3049.0 200.035706 14559.0 201.023758 83059.0 201.043793 27166.0 202.051926 19521.0 202.087906 12075.0 203.071503 13444.0 208.144943 5339.0 208.167862 5813.0 212.037186 3601.0 213.023788 17219.0 214.051254 18247.0 215.058701 15187.0 216.066879 18964.0 217.073914 6039.0 225.022949 4200.0 227.039673 20877.0 228.067947 6234.0 229.054688 51629.0 241.056976 5090.0 243.077713 31308.0 254.050903 12374.0 256.085419 4050.0 257.093018 28032.0 268.065887 5705.0 270.080505 53295.0 271.107971 12654.0 272.117157 69672.0 443.105194 11004.0 444.114655 11920.0 472.144775 1300831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121565 PEPMASS=518.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4ccc(F)c(Cl)c4)CC3)c2c1 INCHI=InChI=1S/C24H25ClFN3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-17-3-5-21(26)20(25)12-17/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=BBDAHOANYVIPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121565 SCANS=19130 55.07037 2482.0 60.698952 2283.0 61.988121 5254.0 66.751152 2488.0 91.422371 2392.0 102.768677 2600.0 142.698441 2535.0 144.002136 97357.0 162.031235 2940.0 173.048172 3569.0 174.032257 10137.0 179.717346 3136.0 188.035461 6358.0 189.043427 4806.0 200.036102 2590.0 201.023209 13678.0 202.049759 3275.0 227.040482 3048.0 229.054337 6255.0 237.000656 2870.0 270.081787 15699.0 271.109894 2827.0 272.11673 16043.0 366.19635 2936.0 472.14447 266984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121566 PEPMASS=496.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(6-ethoxy-2-oxochromen-4-yl)methyl]piperazin yl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(CN3CCN(CC(O)=Nc4ccc(F)c(Cl)c4)CC3)c2c1 INCHI=InChI=1S/C24H25ClFN3O4/c1-2-32-18-4-6-22-19(13-18)16(11-24(31)33-22)14-28-7-9-29(10-8-28)15-23(30)27-17-3-5-21(26)20(25)12-17/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,27,30) INCHIAUX=BBDAHOANYVIPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121566 SCANS=19131 51.771011 2271.0 55.93446 2570.0 59.44035 2552.0 68.95929 2454.0 73.95224 3693.0 75.912582 2225.0 84.40123 3152.0 92.373848 2666.0 109.228706 2575.0 129.322144 2857.0 175.16658 2682.0 189.797775 2694.0 210.265747 2295.0 260.54538 2850.0 450.113373 4102.0 452.043579 3308.0 496.140625 506992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121567 PEPMASS=364.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenoxy)ethyl]amino}-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-d ione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(Cl)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H18ClN5O3/c1-20-12-13(21(2)16(24)22(3)14(12)23)19-15(20)18-8-9-25-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3,(H,18,19) INCHIAUX=OATCSADIHHHJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121567 SCANS=19132 53.69902 3079.0 56.049999 19269.0 57.04517 53453.0 58.327492 3281.0 65.038757 7346.0 67.029289 31539.0 69.045067 29989.0 70.029053 5457.0 75.242889 3182.0 81.044998 28261.0 82.028877 6502.0 82.040222 53390.0 82.052696 112712.0 83.024597 4292.0 83.060547 627888.0 84.055481 3737.0 94.040009 140853.0 95.060387 36776.0 96.055687 84684.0 96.067337 3738.0 96.638428 3537.0 97.039337 3233.0 97.063438 52641.0 98.071098 23594.0 107.047737 24070.0 108.055397 23717.0 109.039909 8080.0 109.050903 15401.0 110.071167 840384.0 111.055038 55884.0 112.050743 14708.0 119.04892 16900.0 120.056633 27987.0 122.071442 16574.0 123.066292 163996.0 124.051277 13262.0 124.074211 229011.0 125.082359 35506.0 126.090309 5992.0 127.030678 43809.0 127.049187 4716.0 134.070755 5983.0 135.066666 15819.0 136.074234 182198.0 137.046295 12725.0 137.082138 16340.0 138.053665 26221.0 138.066193 57284.0 142.061157 8753.0 149.045486 49971.0 150.065308 6854.0 151.061249 168168.0 151.074783 7357.0 151.09758 277678.0 152.046005 20569.0 152.069061 798276.0 153.076675 34035.0 154.084747 4320.0 155.025528 117337.0 155.039062 5903.0 161.011032 5022.0 164.068954 537169.0 165.077026 37129.0 168.076111 24988.0 169.071945 4755.0 170.079727 21201.0 178.516769 3583.0 179.092499 1514107.0 180.087128 36817.0 181.071594 177195.0 182.036362 156862.0 182.079849 4414.0 183.088715 5412.0 193.071655 41697.0 194.066299 178195.0 195.073563 15062.0 197.047089 32423.0 207.087616 6887.0 208.06366 19849.0 208.082336 593777.0 209.090393 2603019.0 210.098022 61804.0 221.090332 21878.0 222.098236 98961.0 236.113647 457488.0 237.121384 7299.0 238.072372 5107.0 279.101074 46588.0 292.072845 4605.0 307.093689 65948.0 330.744843 3293.0 349.09375 5632.0 364.116272 4881442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121568 PEPMASS=362.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenoxy)ethyl]amino}-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-d ione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(Cl)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H18ClN5O3/c1-20-12-13(21(2)16(24)22(3)14(12)23)19-15(20)18-8-9-25-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3,(H,18,19) INCHIAUX=OATCSADIHHHJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121568 SCANS=19133 68.266899 2589.0 75.773819 2686.0 81.047058 2502.0 82.416397 3182.0 88.4394 2510.0 91.018593 5988.0 91.339523 2559.0 104.30954 2611.0 126.995529 2793102.0 185.428574 3067.0 208.453308 13320.0 243.345947 2744.0 328.59906 2720.0 362.102722 18848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121569 PEPMASS=408.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenoxy)ethyl]amino}-1,3,7-trimethyl-1,3,7-trihydropurine-2,6-d ione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c([nH]c(=NCCOc3ccc(Cl)cc3)n2C)n(C)c1=O INCHI=InChI=1S/C16H18ClN5O3/c1-20-12-13(21(2)16(24)22(3)14(12)23)19-15(20)18-8-9-25-11-6-4-10(17)5-7-11/h4-7H,8-9H2,1-3H3,(H,18,19) INCHIAUX=OATCSADIHHHJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121569 SCANS=19134 53.86026 2030.0 87.407921 2235.0 92.258987 2943.0 92.395889 2344.0 104.303627 2133.0 126.995331 274965.0 131.983444 2355.0 158.001633 2442.0 161.302475 2192.0 171.825577 2361.0 190.049484 2353.0 191.746567 2797.0 266.547485 2299.0 362.102417 21534.0 396.370148 2485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121570 PEPMASS=397.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-bromo-3-chlorophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C16H15BrClNO4/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)19-10-4-5-11(17)12(18)8-10/h4-8H,1-3H3,(H,19,20) INCHIAUX=NFZWLQORNBHQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121570 SCANS=19135 55.918831 2792.0 59.850231 2833.0 63.81617 2733.0 65.002724 11371.0 65.039177 27079.0 66.760773 2875.0 67.018501 6470.0 67.756203 2803.0 68.997581 3683.0 69.820763 2955.0 78.918579 639702.0 81.034332 51272.0 82.421997 3809.0 84.29451 2921.0 85.444702 3094.0 91.018761 2756.0 91.180443 2876.0 93.034248 21247.0 95.013741 13236.0 105.021812 10715.0 107.013458 4889.0 109.02932 83767.0 110.001633 3602.0 111.008324 4316.0 113.922508 2997.0 118.029297 3585.0 119.013519 6321.0 120.008926 96080.0 120.993027 5442.0 125.024147 12996.0 134.024628 5169.0 135.032486 163071.0 137.024307 182563.0 151.04039 6330.0 153.019592 16054.0 155.034943 19253.0 163.998779 3965.0 188.911118 3652.0 203.921539 22902.0 229.900696 14864.0 279.917572 40706.0 292.924072 3259.0 293.931 4605.0 295.913788 7147.0 296.933197 3956.0 297.927185 3921.0 308.920654 14381.0 312.9151 28531.0 321.92627 13892.0 323.90686 185207.0 324.91452 6023.0 335.941772 3808.0 336.912689 5762.0 337.923828 16326.0 338.929443 21209.0 339.938568 24780.0 349.922241 103813.0 351.901367 13099.0 351.942261 4052.0 352.909698 225366.0 353.954681 37457.0 365.915741 5763.0 366.926575 36452.0 367.932922 857087.0 377.252777 3107.0 381.949036 85881.0 382.956543 233964.0 397.97995 1528238.0 617.210571 3480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121571 PEPMASS=399.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-bromo-3-chlorophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C16H15BrClNO4/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)19-10-4-5-11(17)12(18)8-10/h4-8H,1-3H3,(H,19,20) INCHIAUX=NFZWLQORNBHQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121571 SCANS=19136 65.038872 93462.0 66.046677 14040.0 66.753777 3412.0 67.018204 3957.0 67.054459 17006.0 69.033653 5696.0 75.044212 17201.0 78.046494 3793.0 79.054451 214022.0 81.033623 93006.0 81.06469 6602.0 81.069992 137333.0 83.049263 16217.0 85.028618 6660.0 91.054047 41696.0 93.03347 80730.0 94.041344 56618.0 95.049294 46900.0 96.020172 4409.0 96.056824 77739.0 104.303177 4146.0 105.033623 4846.0 107.048882 36890.0 108.056938 40677.0 109.028183 38994.0 109.064667 270549.0 111.043961 82453.0 111.080048 43419.0 113.023087 39002.0 113.059517 30793.0 118.668083 3540.0 121.027939 22110.0 122.036057 124840.0 123.043701 65074.0 124.051689 263772.0 125.002449 45071.0 125.023216 3807.0 125.059692 35454.0 126.066856 16155.0 128.046463 56585.0 135.043732 7491.0 137.022659 32864.0 137.059464 70560.0 138.054779 7152.0 138.067337 417938.0 139.038788 616298.0 139.075073 439179.0 141.018127 54069.0 141.054443 4760.0 143.070053 16470.0 151.038132 31772.0 152.046524 445685.0 153.054214 16729.0 154.062164 4183914.0 156.041321 121684.0 166.028351 6140.0 167.034012 4075.0 167.070007 7297.0 168.951859 7407.0 169.085617 1783916.0 170.056381 4366.0 172.807877 3346.0 176.909103 4708.0 180.040878 8281.0 184.036377 34828.0 185.0802 31637.0 195.06485 3054506.0 203.920639 568275.0 210.113174 5768.0 231.915787 57247.0 378.537689 4011.0 399.993408 2323843.0 443.643768 4193.0 548.425293 4342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121572 PEPMASS=433.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-bromo-3-chlorophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC INCHI=InChI=1S/C16H15BrClNO4/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)19-10-4-5-11(17)12(18)8-10/h4-8H,1-3H3,(H,19,20) INCHIAUX=NFZWLQORNBHQRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121572 SCANS=19137 73.975166 2612.0 75.586029 2152.0 78.918587 92992.0 81.034233 6375.0 103.232536 3262.0 109.029541 12983.0 120.009109 5792.0 135.02298 2999.0 135.03273 26346.0 137.024582 38605.0 158.014481 2688.0 203.921402 2994.0 267.052246 3105.0 279.917938 4795.0 297.900391 12263.0 312.914978 6114.0 323.907623 25174.0 339.938934 4775.0 349.922424 21572.0 352.909637 42903.0 353.95462 13776.0 366.925385 6278.0 367.932983 384290.0 381.948303 42597.0 382.955963 47927.0 397.97998 640667.0 548.399597 2882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121573 PEPMASS=748.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 11-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonyl)-10,10,13,14-tetramethyl-5 ,7,8-tris(methoxycarbonyl)spiro[1,3-dithiolene-2,1'-5,6-dihydrothiino[2,3-c]qu inoline]-4-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)c(C)cc2N(C(=O)c2ccc3c(c2)OCO3)C1(C)C INCHI=InChI=1S/C34H31NO11S3/c1-15-11-18-19(12-16(15)2)35(28(36)17-9-10-20-21(13-17)46-14-45-20)33(3,4)27-22(18)34(23(29(37)41-5)24(47-27)30(38)42-6)48-25(31(39)43-7)26(49-34)32(40)44-8/h9-13H,14H2,1-8H3 INCHIAUX=IBSXCRQLMJKTBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121573 SCANS=19138 53.002651 16624.0 55.018219 15341.0 57.121391 3340.0 59.90601 3354.0 65.039009 59782.0 66.163269 3326.0 67.972366 3726.0 68.99765 30966.0 69.040253 3361.0 73.531891 3746.0 73.957314 4072.0 92.381958 4940.0 95.012627 23350.0 104.286713 4076.0 125.023438 6311.0 139.038605 4462.0 149.023346 1141047.0 165.000656 39578.0 218.664505 4155.0 237.061081 4675.0 253.055359 5373.0 266.969299 4237.0 267.070831 56167.0 268.081024 4602.0 278.067047 4583.0 282.039154 4413.0 282.095154 35814.0 283.048492 21849.0 296.020325 5386.0 296.074341 29844.0 307.077515 8020.0 310.089111 17678.0 311.043488 22978.0 314.088959 3868.0 326.067169 69209.0 327.103851 8147.0 350.081635 24955.0 383.019501 6302.0 394.056519 5881.0 426.083923 5599.0 468.057159 81851.0 470.073212 29090.0 484.087219 51568.0 525.048462 19893.0 530.123657 36185.0 542.12616 61429.0 550.103516 6296.0 554.125061 21752.0 684.147095 26437.0 689.081543 55090.0 748.094971 3350926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121574 PEPMASS=726.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 11-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonyl)-10,10,13,14-tetramethyl-5 ,7,8-tris(methoxycarbonyl)spiro[1,3-dithiolene-2,1'-5,6-dihydrothiino[2,3-c]qu inoline]-4-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)c(C)cc2N(C(=O)c2ccc3c(c2)OCO3)C1(C)C INCHI=InChI=1S/C34H31NO11S3/c1-15-11-18-19(12-16(15)2)35(28(36)17-9-10-20-21(13-17)46-14-45-20)33(3,4)27-22(18)34(23(29(37)41-5)24(47-27)30(38)42-6)48-25(31(39)43-7)26(49-34)32(40)44-8/h9-13H,14H2,1-8H3 INCHIAUX=IBSXCRQLMJKTBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121574 SCANS=19139 51.023331 26680.0 51.709389 4284.0 52.99995 5744.0 53.002701 127219.0 55.01836 102118.0 58.995399 23909.0 62.927979 4287.0 63.02317 7048.0 65.039009 663292.0 67.01825 43481.0 68.99752 358917.0 69.03363 20102.0 71.012833 21694.0 76.639153 4562.0 78.877899 3716.0 95.012871 305633.0 109.028427 32521.0 121.02832 8277.0 125.023239 91517.0 137.022842 26789.0 139.038696 77015.0 149.0233 8082402.0 150.026764 17966.0 165.000381 38198.0 206.095108 6927.0 224.052414 9191.0 234.091049 65638.0 237.060364 172963.0 238.068466 37051.0 239.05188 4918.0 239.076294 16832.0 240.047134 6530.0 240.074738 5061.0 249.115997 7967.0 251.075806 7101.0 252.047501 124128.0 252.083588 50210.0 254.099319 6934.0 264.960907 38571.0 265.055481 30641.0 266.063263 44586.0 267.070892 1499010.0 271.06546 6848.0 276.982422 21375.0 280.042877 20700.0 280.078888 62007.0 282.09433 595328.0 295.065521 21370.0 310.088867 272397.0 312.050598 20575.0 316.117676 5019.0 316.168854 5090.0 322.054718 9936.0 323.022125 87961.0 323.060883 10231.0 338.083923 425633.0 360.067627 4701.0 370.110199 1111668.0 374.606781 4817.0 426.027954 39977.0 468.055328 18110.0 484.086609 51020.0 486.103119 31175.0 500.064606 20713.0 518.125183 117599.0 562.064392 6074.0 633.873474 4536.0 634.064819 69663.0 656.417908 5770.0 662.057678 38732.0 666.091675 2262611.0 694.08905 7561.0 741.649292 4976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121575 PEPMASS=388.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-methoxy-2-methyl-1-phenylindole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C19H18BrNO3/c1-4-24-19(22)18-12(2)21(13-8-6-5-7-9-13)16-11-15(20)17(23-3)10-14(16)18/h5-11H,4H2,1-3H3 INCHIAUX=KKDMHTWNMLCNHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121575 SCANS=19140 53.52129 3022.0 62.894791 2710.0 66.541168 2745.0 66.617287 3008.0 92.368729 4455.0 104.276611 3927.0 118.065742 3569.0 118.644539 2797.0 130.065857 3596.0 165.069748 4827.0 191.072021 5437.0 192.080612 68341.0 193.088531 67721.0 194.096298 111603.0 196.076248 3561.0 204.080933 57675.0 205.088303 44572.0 206.09671 12309.0 207.103333 18006.0 208.111084 23820.0 219.066772 4882.0 219.345261 3328.0 220.075653 137944.0 220.111298 43873.0 221.083038 85518.0 222.091232 305978.0 222.128448 19550.0 234.091309 82021.0 235.098907 52872.0 236.106644 231201.0 237.079468 13970.0 237.114471 225617.0 238.085876 197078.0 238.114716 6054.0 240.282776 3019.0 247.062302 3372.0 248.070221 50744.0 249.077866 13595.0 250.086472 47029.0 250.122253 97025.0 251.095581 4407.0 252.101746 6794.0 262.085846 176205.0 263.094086 79652.0 264.101562 221104.0 264.273376 3185.0 265.146423 55821.0 266.080994 480609.0 270.506165 3248.0 270.998108 17631.0 271.978485 3031.0 272.006439 185924.0 280.095947 62497.0 281.104248 259168.0 294.112122 116291.0 297.985565 54810.0 298.993622 55517.0 300.001373 219510.0 301.008911 42714.0 309.135498 1033483.0 314.017212 12090.0 315.024902 109457.0 315.995117 13709.0 316.03241 10185.0 326.988617 145920.0 342.011932 448972.0 343.990753 28516.0 359.01474 6341.0 360.023529 26101.0 362.462921 2947.0 388.053619 455286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121576 PEPMASS=443.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-(N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carbamoyl)benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1 INCHI=InChI=1S/C27H26N2O4/c1-18-23(14-15-28-26(30)20-8-10-21(11-9-20)27(31)32-2)24-16-22(12-13-25(24)29-18)33-17-19-6-4-3-5-7-19/h3-13,16,29H,14-15,17H2,1-2H3,(H,28,30) INCHIAUX=NQYPLDLTZINCIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121576 SCANS=19141 65.038963 134990.0 69.731743 3554.0 72.196114 3556.0 75.023392 5712.0 79.017906 8126.0 79.054466 5982.0 83.049263 8529.0 91.054314 4650668.0 91.382027 3251.0 101.948547 4075.0 103.017723 41020.0 103.054131 89029.0 105.069847 7111.0 108.044197 3713.0 111.044128 14010.0 115.054047 69235.0 117.069733 582064.0 120.020714 5411.0 122.059624 16273.0 128.06221 4193.0 129.069931 6377.0 130.065643 29765.0 131.048798 5696.0 131.071854 3412.0 131.085541 6155.0 132.056671 4833.0 132.080429 22075.0 133.051392 3440.0 135.043839 87146.0 138.994278 44653.0 139.99794 8285.0 141.069778 27015.0 143.072601 14412.0 144.056671 40201.0 144.080612 102473.0 145.0522 6626.0 145.065002 54892.0 145.088425 237026.0 146.059875 162484.0 146.09639 5289.0 147.068008 19944.0 148.075302 26248.0 153.054321 24907.0 154.064575 17037.0 156.080551 42484.0 157.088165 15685.0 158.059143 16127.0 158.096298 33887.0 159.06778 34346.0 159.080307 4978.0 159.37793 3840.0 160.07547 709738.0 161.084442 5011.0 162.0914 24985.0 163.038422 638405.0 169.064499 27877.0 170.06015 9199.0 171.067627 40594.0 172.075455 676122.0 173.083344 3045596.0 174.091248 105544.0 186.091064 580829.0 188.093079 5408.0 206.080811 292395.0 207.103821 14862.0 208.110748 5111.0 220.072479 4309.0 221.119354 8417.0 227.117523 8558.0 231.102814 16519.0 232.112213 5567.0 234.09021 48227.0 235.09906 9615.0 236.105164 5606.0 236.14183 31706.0 238.122513 9246.0 248.106522 59293.0 249.114548 130136.0 250.121338 5770.0 262.122559 9027.0 263.127777 16511.0 264.137817 4840812.0 267.111176 4577.0 278.447174 3429.0 330.110748 18059.0 348.134247 5021.0 351.131714 28534.0 352.138 8096.0 365.148376 30487.0 372.27713 3731.0 398.131531 14671.0 408.154266 26695.0 411.170074 21652.0 425.183075 51796.0 426.169312 183647.0 429.180389 7299.0 443.195557 565266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121577 PEPMASS=465.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 4-(N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carbamoyl)benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1 INCHI=InChI=1S/C27H26N2O4/c1-18-23(14-15-28-26(30)20-8-10-21(11-9-20)27(31)32-2)24-16-22(12-13-25(24)29-18)33-17-19-6-4-3-5-7-19/h3-13,16,29H,14-15,17H2,1-2H3,(H,28,30) INCHIAUX=NQYPLDLTZINCIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121577 SCANS=19142 58.744549 3361.0 60.567791 3181.0 73.990913 4966.0 92.426193 3284.0 118.716881 3347.0 121.33271 3098.0 156.458298 3074.0 182.057449 372772.0 209.102219 16356.0 211.083542 18884.0 352.410675 4078.0 374.122986 3000296.0 406.158844 4370.0 415.152954 4006.0 424.148224 6665.0 465.177734 4619737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121578 PEPMASS=441.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-(N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carbamoyl)benzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1 INCHI=InChI=1S/C27H26N2O4/c1-18-23(14-15-28-26(30)20-8-10-21(11-9-20)27(31)32-2)24-16-22(12-13-25(24)29-18)33-17-19-6-4-3-5-7-19/h3-13,16,29H,14-15,17H2,1-2H3,(H,28,30) INCHIAUX=NQYPLDLTZINCIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121578 SCANS=19143 68.995049 4743.0 71.224777 2881.0 72.210243 2398.0 78.842773 2457.0 82.438393 3051.0 96.059799 2507.0 111.000313 4309.0 111.99025 2623.0 112.985191 4357.0 121.028717 4737.0 144.045288 91173.0 145.052917 21626.0 146.960678 4951.0 154.990768 42334.0 158.060974 201674.0 159.069031 30648.0 161.04805 6209.0 162.055939 3490.0 171.068924 15166.0 173.048126 47555.0 174.055939 6497.0 174.955673 3371.0 176.035263 16297.0 178.050629 18434.0 188.03569 28947.0 190.051102 3867.0 191.058807 84230.0 204.066864 3690.0 208.676483 5437.0 208.6996 11650.0 223.048538 218862.0 242.106232 15200.0 257.129608 31768.0 266.987122 10963.0 303.463348 3037.0 304.915985 5379.0 316.983643 6436.0 336.989319 5225.0 350.127106 1300798.0 354.98175 5406.0 361.140411 2771.0 440.982056 17512.0 441.181946 172197.0 723.934143 2880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121579 PEPMASS=487.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 4-(N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carbamoyl)benzoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1 INCHI=InChI=1S/C27H26N2O4/c1-18-23(14-15-28-26(30)20-8-10-21(11-9-20)27(31)32-2)24-16-22(12-13-25(24)29-18)33-17-19-6-4-3-5-7-19/h3-13,16,29H,14-15,17H2,1-2H3,(H,28,30) INCHIAUX=NQYPLDLTZINCIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121579 SCANS=19144 68.99511 2416.0 73.988739 2114.0 82.440598 2699.0 111.25943 3029.0 116.224403 2358.0 118.71183 2722.0 144.0457 4225.0 158.060928 17600.0 159.068329 3630.0 173.047684 4620.0 188.03566 4148.0 223.048721 15869.0 245.165817 12717.0 254.986969 3134.0 266.985382 10544.0 316.980469 4556.0 350.127197 168929.0 356.414032 2559.0 382.971558 3402.0 388.237732 4691.0 441.181335 115488.0 486.981903 3157.0 537.237183 3123.0 840.218628 2954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121580 PEPMASS=299.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capensine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C INCHI=InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 INCHIAUX=QJZRVRVZRIXGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121580 SCANS=19145 50.460388 2252.0 57.251949 2196.0 63.318359 2667.0 66.326157 2303.0 69.070412 14704.0 73.942398 2668.0 78.879868 2630.0 81.657341 2133.0 82.386337 3504.0 83.457169 2627.0 84.044769 2619.0 92.362373 3783.0 93.353973 2358.0 101.002876 3614.0 212.009048 3533.0 230.018478 755166.0 231.026245 793482.0 248.028809 27937.0 249.036346 18811.0 271.045349 15117.0 272.050751 18751.0 298.920624 3196.0 299.084015 63566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121581 PEPMASS=277.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Capensine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C INCHI=InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 INCHIAUX=QJZRVRVZRIXGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121581 SCANS=19146 52.295029 2670.0 65.039009 17407.0 68.967972 2476.0 69.070229 78548.0 73.944023 2811.0 78.884232 2831.0 79.054459 14243.0 82.041634 6115.0 82.422493 2809.0 84.959839 12889.0 91.054398 2786.0 93.033501 12179.0 104.270699 2882.0 105.033333 3151.0 107.049049 165833.0 109.028893 3869.0 110.036217 15377.0 111.530899 2531.0 118.633614 3286.0 119.048492 2576.0 121.028572 44196.0 125.059479 3015.0 133.027863 5944.0 135.043884 173847.0 138.031082 51149.0 145.039658 6202.0 148.015366 3486.0 149.023254 546897.0 150.031311 16261.0 153.054596 213280.0 159.007355 4130.0 163.038803 276951.0 165.054703 21214.0 166.025864 121531.0 175.038315 3112.0 177.018433 27424.0 178.025726 15401.0 181.04921 85463.0 191.034805 3153.0 192.041183 5597.0 193.049423 24441.0 194.020798 473621.0 206.02121 3478.0 207.028305 4233.0 207.063766 3109.0 209.044281 2168361.0 209.41925 4090.0 219.029205 12090.0 221.044037 38002.0 235.060013 20624.0 277.107117 82897.0 277.140167 7289.0 277.177856 11924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121582 PEPMASS=275.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Capensine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C INCHI=InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3 INCHIAUX=QJZRVRVZRIXGMR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121582 SCANS=19147 59.013481 8198.0 61.648209 2364.0 72.458611 2070.0 73.655968 1923.0 73.953583 2449.0 104.289062 2387.0 108.215157 2116.0 112.873772 1997.0 115.78495 2247.0 115.793823 2362.0 118.655724 2924.0 127.085083 2159.0 136.208603 2439.0 156.922043 3740.0 157.96698 2440.0 163.003174 9342.0 163.499741 2229.0 177.017746 2663.0 189.019073 4658.0 190.999344 15146.0 205.014374 28720.0 206.021881 10081.0 206.89769 3372.0 217.014557 68313.0 217.050659 3434.0 233.093262 10867.0 245.045883 28163.0 259.060455 2770.0 260.069183 63040.0 274.889679 3077.0 275.092834 111196.0 293.963867 2399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121583 PEPMASS=329.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4,5-dihydroxy-1,8-dinitroanthracene-9,10-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 INCHI=InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H INCHIAUX=GJCHQJDEYFYWER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121583 SCANS=19148 57.593552 2523.0 65.997932 17461.0 73.461067 2629.0 82.406067 2955.0 90.933151 15237.0 92.014069 3200.0 95.013817 26182.0 96.32338 2769.0 101.039337 5768.0 104.014107 5925.0 105.02169 11976.0 106.327057 2710.0 114.034897 10781.0 117.034409 44758.0 119.01371 6355.0 120.009079 12079.0 123.008591 69568.0 125.039818 5115.0 126.035004 4454.0 129.034363 5148.0 131.01384 19696.0 131.49881 3362.0 132.021194 3181.0 135.008408 5500.0 137.995239 3671.0 141.034164 49668.0 142.0298 12476.0 142.906479 2898.0 143.049789 3983.0 145.017197 5206.0 145.029053 34487.0 146.001099 3644.0 147.008484 5169.0 149.995804 5669.0 153.034515 5329.0 154.028748 3095.0 155.03804 6585.0 156.021973 4595.0 157.016739 10242.0 157.029709 3257.0 162.989746 2918.0 163.003632 23051.0 163.998428 5044.0 166.029648 10670.0 169.029388 366034.0 170.024368 26023.0 171.031631 3761.0 171.045715 5802.0 172.01651 4003.0 173.011719 11251.0 181.012177 5704.0 181.029419 104464.0 182.02475 11858.0 183.032196 11830.0 184.016541 3664.0 185.024948 118629.0 187.039078 3998.0 192.929459 5153.0 192.988754 5761.0 197.024338 1164401.0 198.019592 6093.0 199.027206 3774.0 200.012344 10728.0 201.00441 4470.0 210.019577 35448.0 210.165298 5108.0 212.012543 4298.0 213.019363 85123.0 215.037125 2863.0 225.019104 158751.0 226.015594 10651.0 227.022171 5426.0 229.014572 24968.0 238.014542 11264.0 241.014069 108137.0 253.014267 48499.0 257.009491 33493.0 269.009827 5202.0 271.012787 14664.0 279.080231 3293.0 287.007538 18033.0 299.006836 82209.0 306.329529 2877.0 308.980377 3386.0 329.005035 1936192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121584 PEPMASS=348.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5-dihydroxy-1,8-dinitroanthracene-9,10-dione CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 INCHI=InChI=1S/C14H6N2O8/c17-7-3-1-5(15(21)22)9-11(7)14(20)12-8(18)4-2-6(16(23)24)10(12)13(9)19/h1-4,17-18H INCHIAUX=GJCHQJDEYFYWER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121584 SCANS=19149 55.71236 2142.0 56.384972 2395.0 64.147003 2201.0 66.189911 2236.0 69.919662 2229.0 91.234894 2030.0 92.375504 2554.0 104.287437 3592.0 106.106537 2290.0 119.683937 2079.0 134.365036 2903.0 135.475586 2747.0 139.93576 1955.0 157.972626 2457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121585 PEPMASS=429.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-(4-hydroxyphenyl)-2-{3-methyl-2-[(phenylmethoxy)carbonylamino]butanoy lamino}propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)OCc1ccccc1)C(C)C INCHI=InChI=1S/C23H28N2O6/c1-15(2)20(25-23(29)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)30-3)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,13-14H2,1-3H3,(H,24,27)(H,25,29) INCHIAUX=SWPXBDJUGLEKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121585 SCANS=19150 51.02372 2936.0 55.054649 29115.0 65.038948 62864.0 72.081093 205341.0 79.617989 2558.0 82.388763 3278.0 91.054314 2018763.0 107.049187 4017.0 119.049049 19156.0 130.748901 3143.0 131.049088 14946.0 135.044144 4590.0 135.067673 44891.0 136.075531 94462.0 137.05954 35955.0 147.044571 5343.0 148.075104 23249.0 149.059402 37335.0 159.04361 12460.0 162.12767 85189.0 167.086212 4443.0 172.187561 2666.0 179.070404 18472.0 181.100708 5246.0 191.069565 4954.0 194.072647 6090.0 195.079605 5537.0 196.096741 73375.0 209.096069 70747.0 211.462723 3314.0 226.122269 183432.0 227.080948 5173.0 227.106277 132687.0 237.091522 13039.0 269.116455 77729.0 286.143097 403998.0 325.190552 16674.0 343.33905 2892.0 385.21051 103488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121586 PEPMASS=451.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-(4-hydroxyphenyl)-2-{3-methyl-2-[(phenylmethoxy)carbonylamino]butanoy lamino}propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)OCc1ccccc1)C(C)C INCHI=InChI=1S/C23H28N2O6/c1-15(2)20(25-23(29)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)30-3)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,13-14H2,1-3H3,(H,24,27)(H,25,29) INCHIAUX=SWPXBDJUGLEKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121586 SCANS=19151 52.292469 2536.0 67.875343 2512.0 71.286987 2957.0 71.310463 2862.0 73.942108 3401.0 82.387962 3387.0 88.870369 3122.0 91.054573 31759.0 92.361763 3048.0 104.271027 3388.0 118.631462 2999.0 118.641434 3978.0 119.229843 2829.0 157.954407 4474.0 343.127319 6194.0 392.173676 3709.0 407.192657 22570.0 451.183289 2671811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121587 PEPMASS=473.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 3-(4-hydroxyphenyl)-2-{3-methyl-2-[(phenylmethoxy)carbonylamino]butanoy lamino}propanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)OCc1ccccc1)C(C)C INCHI=InChI=1S/C23H28N2O6/c1-15(2)20(25-23(29)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)30-3)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,13-14H2,1-3H3,(H,24,27)(H,25,29) INCHIAUX=SWPXBDJUGLEKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121587 SCANS=19152 51.10236 2375.0 55.952278 2522.0 69.491074 2374.0 86.27124 2601.0 88.133057 2334.0 97.003906 3409.0 97.282341 2782.0 98.012299 2994.0 98.956284 2538.0 121.02787 2431.0 125.430939 3168.0 138.055786 17351.0 141.066895 164756.0 153.06543 2572.0 153.321686 2497.0 170.033279 12176.0 181.060974 12018.0 200.880142 3433.0 209.802261 5473.0 213.08812 95874.0 244.098618 9354.0 319.129852 413176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121588 PEPMASS=427.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 3-(4-hydroxyphenyl)-2-{3-methyl-2-[(phenylmethoxy)carbonylamino]butanoy lamino}propanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)OCc1ccccc1)C(C)C INCHI=InChI=1S/C23H28N2O6/c1-15(2)20(25-23(29)31-14-17-7-5-4-6-8-17)21(27)24-19(22(28)30-3)13-16-9-11-18(26)12-10-16/h4-12,15,19-20,26H,13-14H2,1-3H3,(H,24,27)(H,25,29) INCHIAUX=SWPXBDJUGLEKES-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121588 SCANS=19153 97.004318 4054.0 98.012062 5553.0 104.285057 2594.0 125.072166 2958.0 137.072891 3028.0 138.056076 17738.0 141.066895 203498.0 157.052826 2397.0 170.033661 3379.0 181.061691 15181.0 200.109375 3471.0 209.221359 10416.0 213.088013 212323.0 244.098709 13045.0 305.740173 2619.0 319.129852 243836.0 342.980652 3732.0 426.989227 2694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121589 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121589 SCANS=19154 62.724758 2638.0 63.111061 2424.0 69.545517 2360.0 70.84539 2710.0 104.298943 3668.0 107.013947 4092.0 133.029785 6394.0 135.102982 2497.0 139.024994 3028.0 146.948792 4937.0 146.961258 83910.0 151.003891 16331.0 174.956055 117275.0 175.039749 5240.0 199.040588 4494.0 217.051773 4744.0 227.03479 2754.0 242.943878 51758.0 256.039215 18079.0 284.032776 348114.0 285.040497 393572.0 306.949097 2744.0 310.92984 5160.0 327.051697 2785.0 447.093445 365607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121590 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121590 SCANS=19155 55.075359 3399.0 61.220989 4438.0 66.741158 3924.0 67.018341 95979.0 68.090797 3631.0 68.99752 64831.0 82.398514 3837.0 85.028717 13989.0 89.038933 17522.0 92.372543 4692.0 97.028381 4666.0 107.049553 8178.0 109.028664 7437.0 111.007874 9260.0 117.0336 23044.0 125.023361 4797.0 129.018509 25172.0 135.044113 303112.0 137.023285 93414.0 137.034409 7269.0 141.157455 4462.0 151.039856 4019.0 153.018311 843714.0 157.065247 7027.0 161.023422 84949.0 161.036926 6038.0 171.029022 126603.0 171.044495 7672.0 179.034241 57939.0 185.060074 8162.0 189.053238 7206.0 199.038513 8238.0 203.034149 22867.0 213.054413 24769.0 217.047821 6563.0 219.064987 21675.0 223.037308 5010.0 231.065689 16353.0 241.04921 86449.0 245.045029 19236.0 259.059906 22530.0 263.055359 24090.0 269.043854 90692.0 270.052002 7255.0 285.799652 7116.0 286.048553 13463.0 287.054901 14644737.0 288.319763 8437.0 332.115143 6632.0 449.108032 144204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121591 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121591 SCANS=19156 63.023521 3751.0 65.002892 4789.0 79.49749 3090.0 82.399597 3320.0 92.376839 3724.0 104.290672 2788.0 107.013657 18681.0 118.658051 3735.0 118.965988 5306.0 125.024887 3171.0 132.020355 3032.0 133.029541 34104.0 134.037766 5837.0 146.961288 123221.0 149.024078 18259.0 151.003754 53620.0 174.956223 180860.0 175.040421 25866.0 185.060181 4644.0 189.055496 3520.0 199.039032 21346.0 200.046417 4293.0 201.019379 6189.0 211.017242 5231.0 211.03923 4419.0 212.046509 3545.0 213.055771 4635.0 214.926392 4700.0 215.034622 3661.0 217.050613 17706.0 227.03537 13060.0 239.034744 3756.0 241.050385 16199.0 242.943481 92980.0 243.029922 12151.0 255.029877 5272.0 256.037842 51996.0 257.046539 3583.0 267.029205 3672.0 269.044098 3322.0 283.024536 12253.0 284.032867 1360351.0 285.04071 1550003.0 305.373718 3075.0 305.62439 3340.0 310.931641 19693.0 327.05365 5538.0 408.563934 2885.0 447.09375 1418687.0 832.921814 3248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121592 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121592 SCANS=19157 53.964218 3374.0 67.018227 49959.0 68.997543 34128.0 85.028732 5865.0 86.329033 3560.0 89.038658 7512.0 92.360321 3288.0 101.032097 4240.0 104.272667 3556.0 107.048843 4574.0 109.028412 5164.0 111.043007 3751.0 117.033813 13937.0 129.018066 18412.0 135.044052 175267.0 137.02298 51420.0 153.018143 539934.0 161.023499 46893.0 171.028854 63544.0 179.034149 35627.0 199.037735 3687.0 199.855743 4070.0 203.034149 17180.0 213.054062 15263.0 218.057343 3606.0 219.065979 6172.0 231.063217 5643.0 241.048874 59321.0 245.044159 5316.0 256.12204 4077.0 259.058899 16326.0 263.055176 7488.0 269.043396 52599.0 286.045441 5229.0 287.054626 9755231.0 300.92804 3987.0 350.873047 5789.0 368.885742 5567.0 370.882629 18463.0 449.107178 93798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121593 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121593 SCANS=19158 63.023472 10347.0 65.002853 8874.0 80.782219 5170.0 82.409477 4547.0 83.013512 7467.0 92.390793 5010.0 95.093239 4729.0 102.432289 4023.0 104.303398 4266.0 107.013687 41345.0 109.029533 6233.0 121.030128 5244.0 133.029373 91114.0 134.037003 21620.0 149.024689 40475.0 151.003738 98692.0 171.045776 4714.0 175.039825 47222.0 183.045853 5263.0 185.061157 7166.0 187.040451 8779.0 193.724289 4533.0 199.040146 59601.0 200.048233 5472.0 201.019196 9177.0 208.173874 25177.0 211.040237 11043.0 213.0569 7333.0 215.036575 6422.0 217.050064 31325.0 227.035034 30120.0 229.050995 6642.0 235.536942 4372.0 239.035767 10662.0 241.050858 35744.0 243.029785 18830.0 255.029526 19237.0 256.038391 86456.0 257.045898 7811.0 267.029785 7979.0 269.048645 7390.0 283.025299 10946.0 284.032745 2051237.0 285.040558 2532820.0 286.044037 6274.0 297.041046 8077.0 303.436707 8651.0 327.050629 9331.0 342.051025 4944.0 406.690338 5431.0 409.411743 4666.0 447.093445 3776443.0 448.098877 18215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121594 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121594 SCANS=19159 62.804211 3666.0 64.864113 3397.0 65.002693 4621.0 72.866997 3754.0 90.187447 4308.0 98.968422 4218.0 99.861488 3817.0 107.013077 17251.0 133.029266 25734.0 134.037506 5961.0 148.959641 4038.0 149.023727 6899.0 151.00351 35744.0 151.715134 4208.0 161.586533 4151.0 175.040039 21549.0 199.039642 16810.0 205.146851 4655.0 207.444153 18259.0 217.049683 5512.0 227.034424 4323.0 255.031219 6560.0 256.038513 29634.0 284.032684 663815.0 285.040497 801143.0 447.093811 1225861.0 605.842224 5249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121595 PEPMASS=471.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC700145 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2 INCHIAUX=PEFNSGRTCBGNAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121595 SCANS=19160 61.554642 2216.0 63.289021 2544.0 82.396851 2730.0 92.375008 3032.0 104.282173 2900.0 124.857819 2604.0 148.582657 2507.0 157.956879 2265.0 162.757629 2697.0 185.042542 3290.0 211.027222 2413.0 216.143829 3026.0 253.19635 2772.0 281.170746 2952.0 292.789001 2483.0 309.038086 25130.0 345.046356 6087.0 383.167206 2729.0 471.089325 248427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121596 PEPMASS=337.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-cyanophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C17H12N4O2S/c18-9-11-4-3-5-12(8-11)19-15(22)10-24-17-20-14-7-2-1-6-13(14)16(23)21-17/h1-8H,10H2,(H,19,22)(H,20,21,23) INCHIAUX=BUBOGXXHLZNYJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121596 SCANS=19161 51.023621 4549.0 53.039051 15918.0 69.447548 2835.0 74.950272 3439.0 77.038696 9748.0 77.837547 2867.0 84.960327 5971.0 89.420036 3609.0 95.048973 5309.0 104.049431 129371.0 105.033524 57384.0 113.516647 3355.0 116.049316 15064.0 119.060463 13308.0 120.044456 5572.0 129.045059 5185.0 131.060379 290382.0 131.650589 3916.0 132.044403 4623239.0 132.438797 3383.0 145.038681 22665.0 147.055099 22762.0 150.054932 1078829.0 152.058975 3422.0 157.039261 7063.0 159.055878 4319.0 162.000717 51722.0 179.027161 4949.0 185.392242 3659.0 191.027252 652697.0 219.022141 3489307.0 219.866653 3258.0 222.634415 3665.0 337.075073 163928.0 337.1604 6284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121597 PEPMASS=335.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-cyanophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C17H12N4O2S/c18-9-11-4-3-5-12(8-11)19-15(22)10-24-17-20-14-7-2-1-6-13(14)16(23)21-17/h1-8H,10H2,(H,19,22)(H,20,21,23) INCHIAUX=BUBOGXXHLZNYJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121597 SCANS=19162 57.97522 109888.0 66.211884 2769.0 71.698013 2352.0 100.6576 2550.0 104.288986 3101.0 117.045761 125375.0 142.041077 473675.0 145.040802 112277.0 161.035629 15531.0 176.005432 13454.0 177.012955 180583.0 189.012924 139524.0 190.020737 3227.0 190.039078 3877.0 191.010239 4388.0 191.028702 77744.0 204.987915 4002.0 209.652679 5404.0 217.007736 162596.0 217.031586 5823.0 261.078308 1062683.0 314.971283 2863.0 335.06015 69805.0 352.866028 2759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121598 PEPMASS=359.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-cyanophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C17H12N4O2S/c18-9-11-4-3-5-12(8-11)19-15(22)10-24-17-20-14-7-2-1-6-13(14)16(23)21-17/h1-8H,10H2,(H,19,22)(H,20,21,23) INCHIAUX=BUBOGXXHLZNYJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121598 SCANS=19163 54.051571 2016.0 69.05439 2962.0 75.115013 2248.0 82.389473 2345.0 92.367371 2974.0 104.274277 2978.0 132.044479 3589.0 132.819382 2277.0 219.022797 3176.0 231.130432 2571.0 241.003174 3420.0 359.056915 669041.0 362.117035 2739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121599 PEPMASS=461.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-methoxy-2-oxochromen-3-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]et hyl}carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)c(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2c1 INCHI=InChI=1S/C23H19F3N2O5/c1-12-16(17-11-15(33-23(24,25)26)3-5-19(17)28-12)7-8-27-21(29)18-10-13-9-14(31-2)4-6-20(13)32-22(18)30/h3-6,9-11,28H,7-8H2,1-2H3,(H,27,29) INCHIAUX=HSWBITURAMAVPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121599 SCANS=19164 91.054108 5620.0 92.390717 3787.0 99.511772 3322.0 103.053833 15213.0 104.302368 3979.0 109.044601 5970.0 109.920578 3688.0 115.054153 27991.0 117.056877 8390.0 119.048889 67012.0 128.061813 55456.0 129.069672 324670.0 130.064987 23788.0 132.043762 4325.0 132.080429 18360.0 135.05957 5943.0 141.056793 18484.0 144.08075 8276.0 145.088287 110945.0 148.055801 5050.0 149.075317 5757.0 154.06488 22638.0 155.060257 3922.0 155.071976 28139.0 156.080536 280295.0 157.088333 278147.0 157.992493 3468.0 158.059723 77803.0 159.060394 4570.0 160.075302 20223.0 161.062912 99062.0 172.074539 6419.0 173.08316 62126.0 174.07486 5639.0 174.090897 47596.0 175.037933 48880.0 175.062088 12967.0 175.07811 3933.0 176.086807 124765.0 177.258438 3296.0 184.085953 14436.0 201.03801 38490.0 202.047455 40276.0 202.066864 39873.0 203.034119 4055.0 207.049179 14135.0 214.046921 91332.0 215.067749 15351.0 216.062805 15797.0 220.06015 26467.0 221.044067 296323.0 222.070419 3440.0 225.052338 27240.0 227.054825 1305298.0 240.064011 13117.0 241.071472 34217.0 242.078201 6146319.0 246.075577 24525.0 271.099548 6646.0 271.390106 3844.0 375.132996 25792.0 432.087921 3994.0 461.131165 281150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121600 PEPMASS=483.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-methoxy-2-oxochromen-3-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]et hyl}carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)c(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2c1 INCHI=InChI=1S/C23H19F3N2O5/c1-12-16(17-11-15(33-23(24,25)26)3-5-19(17)28-12)7-8-27-21(29)18-10-13-9-14(31-2)4-6-20(13)32-22(18)30/h3-6,9-11,28H,7-8H2,1-2H3,(H,27,29) INCHIAUX=HSWBITURAMAVPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121600 SCANS=19165 56.989799 2547.0 60.202808 2671.0 68.278152 3079.0 75.535103 3011.0 92.391983 3508.0 104.302628 2941.0 116.430054 3397.0 178.312073 2833.0 222.34787 3039.0 235.986679 2832.0 483.11322 2317268.0 490.669067 3388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121601 PEPMASS=459.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-methoxy-2-oxochromen-3-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]et hyl}carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)c(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2c1 INCHI=InChI=1S/C23H19F3N2O5/c1-12-16(17-11-15(33-23(24,25)26)3-5-19(17)28-12)7-8-27-21(29)18-10-13-9-14(31-2)4-6-20(13)32-22(18)30/h3-6,9-11,28H,7-8H2,1-2H3,(H,27,29) INCHIAUX=HSWBITURAMAVPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121601 SCANS=19166 56.27142 3018.0 58.721119 2836.0 61.39909 2829.0 66.764481 2838.0 68.99514 4129.0 73.975319 4005.0 84.67437 3463.0 84.990463 116157.0 92.405968 3211.0 95.013496 5014.0 96.008797 15329.0 104.026627 6037.0 104.315262 3348.0 106.972878 2908.0 108.021553 19558.0 132.021652 1071185.0 133.030045 3314.0 134.037247 4294.0 135.008682 3229.0 145.02948 26961.0 146.037003 15512.0 147.045181 317825.0 159.032516 169957.0 160.016602 94531.0 161.024475 17702.0 162.032303 13092.0 163.003937 6970.0 173.024551 5751.0 173.048233 31986.0 174.03186 15365.0 174.056198 41058.0 175.040039 205907.0 188.036636 3192.0 189.042694 6377.0 191.035431 33336.0 214.048309 3595.0 217.037979 112675.0 218.045349 6199.0 232.061905 18216.0 255.074799 18827.0 281.054077 19999.0 283.070129 123485.0 298.722626 3456.0 323.064148 4200.0 335.06488 5518.0 354.980865 13978.0 401.336731 3142.0 415.127136 17018.0 438.98233 3886.0 459.117645 1472329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121602 PEPMASS=505.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-methoxy-2-oxochromen-3-yl)-N-{2-[2-methyl-5-(trifluoromethoxy)indol-3-yl]et hyl}carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)c(C(O)=NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2c1 INCHI=InChI=1S/C23H19F3N2O5/c1-12-16(17-11-15(33-23(24,25)26)3-5-19(17)28-12)7-8-27-21(29)18-10-13-9-14(31-2)4-6-20(13)32-22(18)30/h3-6,9-11,28H,7-8H2,1-2H3,(H,27,29) INCHIAUX=HSWBITURAMAVPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121602 SCANS=19167 54.29665 2295.0 54.511761 2642.0 59.408218 2249.0 64.595917 2483.0 68.99559 4375.0 84.990517 17153.0 92.406082 2869.0 92.995796 4708.0 96.008926 3171.0 132.021332 185243.0 136.932571 2848.0 146.960281 3890.0 147.044907 82513.0 147.057877 4242.0 159.032013 35362.0 160.015915 23438.0 164.927292 10622.0 174.955765 5313.0 175.039337 29734.0 185.444687 3191.0 191.035172 4478.0 211.6698 3593.0 217.037888 26305.0 228.649155 2357.0 232.915863 3359.0 239.508865 2837.0 242.818222 2938.0 283.068787 10239.0 304.983032 5832.0 340.983429 3263.0 354.981476 4671.0 459.117371 507467.0 504.987366 3065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121603 PEPMASS=444.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(4-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O4/c1-17-21(22-7-3-4-8-23(22)28-17)13-14-27-26(31)24(16-20-6-5-15-33-20)29-25(30)18-9-11-19(32-2)12-10-18/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=NXFICBFQXYEHSU-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121603 SCANS=19168 53.039131 56986.0 55.074638 3161.0 63.023411 2976.0 68.02597 12254.0 73.956444 3776.0 77.039032 5897.0 79.018303 6308.0 79.054604 21199.0 80.794151 2901.0 81.033707 21396.0 82.403503 4162.0 92.025726 46452.0 92.385101 3612.0 95.049232 28471.0 95.097198 3164.0 105.044937 4010.0 106.028717 36354.0 109.027908 4581.0 115.054703 3770.0 117.06945 4226.0 118.659569 3307.0 125.059769 70043.0 130.065826 5616.0 135.044037 3444694.0 136.218781 3175.0 143.072968 101900.0 143.085358 3997.0 157.088287 4798.0 158.09642 1866982.0 162.019165 6997.0 175.122894 167822.0 183.066864 4708.0 196.076416 5015.0 209.046814 16200.0 213.078583 4104.0 214.085434 5763.0 224.070496 29878.0 226.086502 3709.0 227.057327 3839.0 241.073181 14509.0 242.081131 73092.0 270.075806 1287827.0 329.103119 3298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121604 PEPMASS=442.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(4-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O4/c1-17-21(22-7-3-4-8-23(22)28-17)13-14-27-26(31)24(16-20-6-5-15-33-20)29-25(30)18-9-11-19(32-2)12-10-18/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=NXFICBFQXYEHSU-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121604 SCANS=19169 52.924129 2417.0 66.752243 2881.0 76.309837 2375.0 78.034569 6465.0 91.01873 2958.0 92.387741 2916.0 93.034508 24415.0 95.013817 5121.0 104.300819 2818.0 105.021896 10298.0 106.029701 15384.0 107.037758 109286.0 108.021797 33844.0 109.597153 2878.0 116.226059 2518.0 118.029999 35328.0 121.041153 3355.0 123.008812 2620.0 130.065994 3747.0 134.024963 60357.0 136.227539 3988.0 146.024963 62948.0 149.035599 24561.0 150.043198 9212.0 150.056183 38133.0 156.058167 6420.0 156.08252 13092.0 158.000122 2906.0 159.032669 5477.0 170.061111 10464.0 171.045319 104583.0 172.05368 42498.0 173.108505 85984.0 174.052643 3315.0 177.030579 6640.0 183.068375 4221.0 184.03949 32908.0 195.921646 3338.0 198.05632 40390.0 199.064056 49203.0 199.08783 36152.0 200.048187 98826.0 212.036057 3752.0 214.087555 17267.0 215.071533 58169.0 223.023193 2709.0 226.050476 13479.0 227.060013 31968.0 241.061676 6470.0 242.084717 35085.0 252.054703 45242.0 257.092438 19017.0 265.062378 9824.0 267.077484 69551.0 285.087921 62642.0 302.385437 3513.0 307.145844 3206.0 424.167084 20252.0 442.17746 887579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121605 PEPMASS=466.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(4-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O4/c1-17-21(22-7-3-4-8-23(22)28-17)13-14-27-26(31)24(16-20-6-5-15-33-20)29-25(30)18-9-11-19(32-2)12-10-18/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=NXFICBFQXYEHSU-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121605 SCANS=19170 55.673229 2955.0 65.613831 3137.0 70.66011 3176.0 73.958504 4381.0 84.152687 3245.0 104.289787 3583.0 105.033867 6389.0 107.645477 3471.0 118.36866 3149.0 118.628166 3046.0 135.043762 5698.0 137.081161 3345.0 137.646317 2844.0 143.073212 16467.0 158.096375 90676.0 187.047821 4926.0 197.104431 29268.0 266.981171 3573.0 292.059723 7384.0 442.330963 3260.0 448.161316 6198.0 466.173676 7787317.0 468.805176 4450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121606 PEPMASS=488.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-(2-furyl)-2-[(4-methoxyphenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)e thyl]prop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(=Cc2ccco2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C26H25N3O4/c1-17-21(22-7-3-4-8-23(22)28-17)13-14-27-26(31)24(16-20-6-5-15-33-20)29-25(30)18-9-11-19(32-2)12-10-18/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)/b24-16- INCHIAUX=NXFICBFQXYEHSU-JLPGSUDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121606 SCANS=19171 56.261742 2364.0 73.961121 2300.0 78.28006 2601.0 80.703148 2637.0 85.431313 2894.0 92.389847 3977.0 95.574509 2849.0 105.020027 2450.0 109.615677 2715.0 134.938797 2513.0 225.515915 2691.0 442.177307 23057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121607 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-10(24-2)6-11(5-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=MYYNHJHMAZNFII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121607 SCANS=19172 53.038811 3167.0 57.04528 6096.0 57.730789 3518.0 58.995449 7361.0 60.54855 3365.0 64.057297 3394.0 65.038902 14070.0 72.273277 2902.0 73.965881 4445.0 79.054497 54432.0 81.045197 3437.0 82.413528 4272.0 84.985367 27582.0 91.054604 3722.0 93.033669 4855.0 93.057198 7882.0 104.049103 4663.0 106.040161 6612.0 106.064934 13038.0 107.023872 6501.0 108.05558 18646.0 109.064819 3690.0 110.034554 4217.0 111.042686 6207.0 112.555908 3106.0 119.021973 3643.0 119.035873 3545.0 121.052002 8039.0 122.0364 3721.0 122.06031 6016.0 123.067833 16957.0 124.050499 20330.0 124.07515 3198.0 125.059769 5127.0 126.001823 4486.0 126.0121 6681.0 133.051636 7493.0 134.060013 158004.0 135.04213 4426.0 136.050827 4921.0 136.075699 95050.0 137.045822 118807.0 138.0672 7868.0 139.063522 3803.0 139.075333 3847.0 139.991318 50115.0 140.028595 5169.0 146.059921 7239.0 148.076752 5091.0 149.045792 137123.0 150.01265 4822.0 150.039948 6630.0 150.053711 189472.0 150.996002 56208.0 151.061432 437690.0 152.027466 19368.0 153.022995 18277.0 153.079071 4571.0 154.008133 12503.0 154.086151 120244.0 155.070084 13980.0 161.046478 27222.0 162.054153 188875.0 163.061386 163634.0 164.070969 7400.0 166.086166 270046.0 168.022415 104474.0 170.0383 17303.0 176.07019 20756.0 177.022873 15833.0 177.078491 84716.0 179.056778 13745.0 181.017761 1515341.0 183.03389 23296.0 185.433685 3964.0 186.033783 14553.0 192.06543 39504.0 193.016235 3837.0 194.080872 42889.0 195.033447 3925597.0 213.044037 40193.0 222.044205 20158.0 223.028275 4822859.0 236.059845 43146.0 237.293777 3853.0 333.119598 3303.0 358.092072 4299.0 376.106049 74418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121608 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-10(24-2)6-11(5-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=MYYNHJHMAZNFII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121608 SCANS=19173 57.064369 2714.0 57.97514 58549.0 65.014137 3752.0 65.998199 12917.0 73.97213 2954.0 79.029984 95164.0 92.025307 6597.0 92.402451 4364.0 106.040993 44272.0 122.03611 14647.0 122.989037 3958.0 134.023376 74271.0 135.030563 3692.0 137.005264 14258.0 138.013046 85414.0 147.030899 39574.0 149.046753 783652.0 152.028595 45674.0 160.0392 4875.0 161.011032 5360.0 162.054977 4559.0 165.041992 23808.0 176.0354 28219.0 177.067093 10810.0 179.003159 311187.0 180.011047 1361610.0 181.018814 588868.0 186.630661 3064.0 193.018494 64122.0 193.991714 49193.0 195.034546 146650.0 208.008133 5266.0 209.014755 17146.0 221.01387 96007.0 221.037003 5768.0 224.038498 120905.0 269.055542 5367.0 270.063232 5101.0 284.078857 59258.0 285.085999 17401.0 300.109924 98756.0 331.087341 5862.0 374.092438 610573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121609 PEPMASS=398.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-10(24-2)6-11(5-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=MYYNHJHMAZNFII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121609 SCANS=19174 73.963676 2413.0 92.390457 3927.0 111.186157 2903.0 112.446129 3420.0 134.059418 3128.0 140.512482 2936.0 148.039429 3808.0 166.086105 10890.0 173.042892 4563.0 179.776047 2626.0 204.00766 59690.0 213.038376 2781.0 214.046967 3751.0 216.065247 16701.0 245.010101 73451.0 247.514328 2829.0 351.606689 2742.0 397.579041 6538.0 398.089081 2860536.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121610 PEPMASS=749.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-10(24-2)6-11(5-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=MYYNHJHMAZNFII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121610 SCANS=19175 57.975052 5122.0 64.614182 2970.0 66.191643 3119.0 66.756187 3045.0 79.029823 16003.0 104.30703 3383.0 134.023331 12917.0 138.013153 13010.0 147.031815 4998.0 149.046768 115714.0 152.02861 3998.0 179.004013 35431.0 180.011169 206173.0 181.018921 82130.0 193.018051 10621.0 193.992523 5316.0 195.034103 13403.0 221.014313 8065.0 224.039261 5420.0 264.332031 3662.0 284.079834 6336.0 300.109924 12728.0 374.092682 280527.0 724.391968 4177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121611 PEPMASS=221.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Chlro-1-tetrahydronorharmanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1NCCc2c1[nH]c1c(Cl)cccc21 INCHI=InChI=1S/C11H9ClN2O/c12-8-3-1-2-6-7-4-5-13-11(15)10(7)14-9(6)8/h1-3,14H,4-5H2,(H,13,15) INCHIAUX=ILCLBYYAGZLAGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121611 SCANS=19176 50.26115 3068.0 55.231541 2840.0 61.011051 6900.0 73.218246 3179.0 77.542648 2522.0 90.976547 32408.0 101.949707 41512.0 112.32959 2821.0 119.960327 19822.0 130.065018 57636.0 131.072891 149765.0 137.970413 5028.0 140.049683 17179.0 141.057205 20893.0 142.064499 4048.0 143.072861 169816.0 149.015488 25852.0 151.019501 7325.0 152.02594 18395.0 156.068085 18513.0 156.974274 14756.0 157.075943 225629.0 157.09082 7233.0 158.083801 1817668.0 159.007202 4675.0 161.001831 42954.0 164.026062 150358.0 166.041687 732862.0 168.06778 6379.0 174.984818 211035.0 175.027435 4917.0 176.026108 120552.0 177.033081 3837.0 178.041656 323714.0 179.989838 3897.0 186.079483 13042.0 191.036758 38601.0 192.020981 180774.0 192.044556 237456.0 193.052612 1885801.0 194.03656 131549.0 194.056152 6254.0 197.974289 27729.0 198.000687 75700.0 203.03688 130082.0 204.020859 111382.0 215.985062 6900.0 221.047424 4070845.0 222.031509 45087.0 259.466309 2912.0 262.073761 14649.0 313.603363 3741.0 361.511749 3355.0 401.782074 3360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121612 PEPMASS=341.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-methyl-8-{[3-(trifluoromethyl)phenyl]methylthio}hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11F3N4OS/c1-21-11-10(12(22)19-7-18-11)20-13(21)23-6-8-3-2-4-9(5-8)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,19,22) INCHIAUX=WGCHSAGAVGYEMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121612 SCANS=19177 62.924961 3038.0 66.046043 3153.0 75.022957 13581.0 75.027557 3071.0 82.618958 2974.0 95.029221 4569.0 104.28904 4162.0 109.044762 573298.0 114.027924 3329.0 118.041229 18559.0 124.050346 6524.0 127.036003 5257.0 135.044617 2995.0 136.038208 4406.0 137.046875 33268.0 139.035248 91720.0 140.043106 310382.0 147.035126 12849.0 149.005569 23709.0 149.04541 38798.0 150.053223 5236.0 154.006866 3875.0 158.034256 3736.0 159.041534 6088673.0 163.186691 3095.0 171.007233 251972.0 181.017624 20494.0 182.025436 463977.0 183.03334 13483.0 193.057465 3617.0 200.067978 233825.0 238.084686 47621.0 253.053543 4802.0 256.074982 78116.0 257.083679 6528.0 268.076385 4413.0 269.082916 21528.0 273.058014 18643.0 281.048645 25574.0 286.027771 3402.0 287.073944 30034.0 288.081055 90209.0 299.06015 5352.0 301.055725 42648.0 319.065765 5182.0 320.071167 44346.0 321.061035 1122911.0 341.0672 2014726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121613 PEPMASS=363.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=9-methyl-8-{[3-(trifluoromethyl)phenyl]methylthio}hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11F3N4OS/c1-21-11-10(12(22)19-7-18-11)20-13(21)23-6-8-3-2-4-9(5-8)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,19,22) INCHIAUX=WGCHSAGAVGYEMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121613 SCANS=19178 59.63958 2349.0 92.38736 3213.0 92.562981 2625.0 108.932823 2648.0 111.851822 2473.0 122.301727 2458.0 131.195541 3192.0 136.225082 4291.0 140.972229 2398.0 157.984695 3038.0 187.031631 2511.0 195.035812 2510.0 204.007446 125384.0 204.028854 4808.0 363.049225 2599527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121614 PEPMASS=339.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=9-methyl-8-{[3-(trifluoromethyl)phenyl]methylthio}hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2cccc(C(F)(F)F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11F3N4OS/c1-21-11-10(12(22)19-7-18-11)20-13(21)23-6-8-3-2-4-9(5-8)14(15,16)17/h2-5,7H,6H2,1H3,(H,18,19,22) INCHIAUX=WGCHSAGAVGYEMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121614 SCANS=19179 55.79446 2454.0 57.975201 60073.0 65.998039 3855.0 79.03006 13864.0 104.30365 3618.0 106.040901 3522.0 118.672897 3742.0 122.036217 4586.0 123.997383 2602.0 128.049271 2474.0 134.023422 11858.0 135.031418 4927.0 136.230164 3252.0 147.031326 54659.0 149.04686 210323.0 151.992538 6520.0 179.003418 414083.0 180.01123 2909723.0 238.683075 2785.0 254.98671 13015.0 281.023315 4775.0 296.04715 16163.0 306.072601 3199.0 339.053223 464758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121615 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C11H13NO4/c1-15-9-5-3-4-8(6-9)11(14)12-7-10(13)16-2/h3-6H,7H2,1-2H3,(H,12,14) INCHIAUX=BJTUNGVYWCBMKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121615 SCANS=19180 51.02327 2304.0 51.940319 2674.0 53.03904 80696.0 55.018318 3244.0 55.054619 13537.0 56.51405 2060.0 68.026016 45740.0 68.997398 8858.0 72.937424 9696.0 74.041542 2482.0 75.999329 2281.0 77.038834 4483.0 79.017937 33251.0 79.054489 28075.0 80.809799 2443.0 81.033722 10415.0 83.049271 9846.0 83.929871 4573.0 84.937767 14691.0 90.301117 2624.0 92.025597 48671.0 95.049133 22712.0 96.020622 10962.0 96.937607 12978.0 97.181664 2923.0 102.948189 25202.0 105.044701 9943.0 107.049004 31291.0 111.043999 9639.0 113.963417 5004.0 114.948219 9335.0 115.922653 2528.0 120.957901 2306.0 121.064827 4868.0 125.059578 273222.0 130.943161 3436.0 132.958679 11699.0 135.043976 1833116.0 135.054428 107381.0 137.963943 8977.0 140.950974 3554.0 141.959076 4525.0 142.96669 4755.0 146.368988 2560.0 148.074905 3754.0 149.059982 4091.0 153.958954 15671.0 155.974365 63207.0 156.983109 3040.0 159.945236 3611.0 164.071121 3149.0 170.018402 2759.0 177.956116 32231.0 178.314178 2670.0 192.065552 21937.0 200.972351 58548.0 206.080276 3616.0 223.985962 3008.0 224.091599 25087.0 226.04335 9583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121616 PEPMASS=246.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(3-methoxyphenyl)carbonylamino]acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1cccc(OC)c1 INCHI=InChI=1S/C11H13NO4/c1-15-9-5-3-4-8(6-9)11(14)12-7-10(13)16-2/h3-6H,7H2,1-2H3,(H,12,14) INCHIAUX=BJTUNGVYWCBMKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121616 SCANS=19181 55.054691 144863.0 60.902641 13166.0 67.050636 24435.0 67.054527 437663.0 69.070236 178193.0 79.054451 108352.0 81.070053 1287671.0 83.08567 175136.0 89.311897 12350.0 91.054253 79236.0 93.069893 25224.0 95.085548 848577.0 97.101219 226159.0 98.096252 63796.0 105.069733 124562.0 107.085213 71284.0 110.096336 49811.0 115.054321 79501.0 117.069618 643399.0 119.08522 64630.0 128.061478 128039.0 129.069672 1658232.0 130.065292 19938.0 131.074631 37634.0 131.085327 927522.0 132.08049 725674.0 133.064301 16887.0 133.100616 14331.0 140.468307 13449.0 141.069687 1850939.0 143.085358 2051931.0 144.080612 28240.0 145.088303 123868.0 145.101044 94645.0 146.096207 10798874.0 147.080231 186125.0 153.070938 14989.0 154.077194 49877.0 155.085251 1657274.0 157.100845 186048.0 158.09642 66518.0 159.104156 92595.0 160.111679 306066.0 167.085617 50303.0 168.092896 50252.0 169.100845 2367516.0 170.108749 51557.0 172.111893 23069.0 181.100861 67751.0 182.109177 236660.0 183.116547 1605851.0 184.11171 73948.0 196.124359 206466.0 199.147659 81373.0 211.14769 3634874.0 212.14325 202810.0 213.151108 226062.0 227.283356 17081.0 228.174194 31593770.0 229.159363 19194.0 246.073944 479044.0 246.184631 16685365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121617 PEPMASS=327.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OCC INCHI=InChI=1S/C19H18O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)19-18(21)17(20)13-7-5-6-8-14(13)24-19/h5-11,21H,3-4H2,1-2H3 INCHIAUX=VGUPMNBTSCIGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121617 SCANS=19182 51.500832 2377.0 64.548912 2332.0 65.038986 2422.0 67.422493 2299.0 85.347366 2304.0 89.875618 2433.0 93.033432 33601.0 94.936256 2402.0 95.04937 2980.0 98.984077 54988.0 105.033447 25919.0 109.028511 3142.0 121.028282 153283.0 133.028061 36053.0 137.022949 22280.0 141.06955 15889.0 149.023102 3727.0 151.038055 3764.0 153.069534 4233.0 159.079803 3110.0 165.05368 3442.0 169.064743 43831.0 171.044357 4542.0 174.99205 5981.0 181.06424 10562.0 185.059158 12797.0 186.066986 10423.0 187.074982 5366.0 196.051651 15164.0 197.039917 5296.0 197.059509 109285.0 197.080139 3854.0 198.066467 5187.0 201.053726 3940.0 207.045044 2510.0 209.05983 4994.0 213.053848 17294.0 214.062164 50920.0 215.07074 18872.0 225.05423 76849.0 226.061829 12938.0 228.041061 11577.0 237.053833 12507.0 241.0495 25009.0 242.056671 72288.0 243.064804 27715.0 252.042313 4881.0 252.074478 2556.0 253.049255 96458.0 255.032883 4443.0 255.064423 101783.0 265.049164 10965.0 268.071594 3831.0 269.043823 36849.0 270.051605 232849.0 271.059357 265774.0 279.064362 11196.0 281.0802 20422.0 283.059418 259890.0 297.074799 42240.0 299.09082 135419.0 327.121887 1042210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121618 PEPMASS=326.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diethoxyphenyl)-3-hydroxychromen-4-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OCC INCHI=InChI=1S/C19H18O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)19-18(21)17(20)13-7-5-6-8-14(13)24-19/h5-11,21H,3-4H2,1-2H3 INCHIAUX=VGUPMNBTSCIGOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121618 SCANS=19183 62.555908 2276.0 65.314636 2091.0 82.399139 3360.0 97.125549 2263.0 121.028297 9276.0 166.622345 2157.0 185.059097 12991.0 185.396393 2702.0 196.052795 4254.0 197.059082 4540.0 213.05452 24156.0 225.053116 2555.0 241.048691 57368.0 242.055954 15973.0 253.0495 11720.0 255.065247 5148.0 269.043793 159629.0 270.051758 67425.0 283.059387 13537.0 297.074097 14361.0 298.083557 34979.0 326.114227 190612.0 326.378937 3607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121619 PEPMASS=460.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-{3-[(4-chlorophenyl)sulfonyl]-5-methoxyphenyl}carboxam ide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cc(OC)cc(S(=O)(=O)c3ccc(Cl)cc3)c2)c1 INCHI=InChI=1S/C22H20ClNO6S/c1-28-17-8-14(9-18(12-17)29-2)22(25)24-16-10-19(30-3)13-21(11-16)31(26,27)20-6-4-15(23)5-7-20/h4-13H,1-3H3,(H,24,25) INCHIAUX=DPYAYYCEUQZLNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121619 SCANS=19184 56.72773 2659.0 61.018581 2770.0 63.02356 5461.0 63.962009 11601.0 65.003021 3139.0 67.0186 33693.0 68.997726 6220.0 95.013863 441524.0 96.993172 48344.0 98.581039 2719.0 100.173569 2877.0 106.281097 3111.0 107.013763 5531.0 108.02182 3700.0 110.001152 25554.0 111.000702 42026.0 111.009003 12247.0 120.045609 3379.0 123.008926 56140.0 125.024513 4487.0 126.995407 12144.0 138.032257 98034.0 139.003311 6978.0 149.011963 28821.0 154.990997 6038.0 164.035675 4556.0 174.962646 230063.0 185.417908 3041.0 191.207428 3045.0 199.076675 4855.0 208.611313 14638.0 212.002182 3605.0 244.017548 21109.0 258.076508 5091.0 270.076019 4168.0 272.001556 12690.0 279.984467 27700.0 284.095093 2967.0 286.072205 13979.0 303.253021 3139.0 305.962982 5738.0 307.979004 306067.0 315.68399 2968.0 358.393677 3074.0 387.000427 11949.0 414.009064 2910.0 429.007782 12138.0 444.032532 16722.0 445.039703 25816.0 460.062927 1754977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121620 PEPMASS=462.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-{3-[(4-chlorophenyl)sulfonyl]-5-methoxyphenyl}carboxam ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cc(OC)cc(S(=O)(=O)c3ccc(Cl)cc3)c2)c1 INCHI=InChI=1S/C22H20ClNO6S/c1-28-17-8-14(9-18(12-17)29-2)22(25)24-16-10-19(30-3)13-21(11-16)31(26,27)20-6-4-15(23)5-7-20/h4-13H,1-3H3,(H,24,25) INCHIAUX=DPYAYYCEUQZLNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121620 SCANS=19185 65.038742 6952.0 66.0466 14276.0 68.02597 19304.0 69.033897 3612.0 77.038673 16997.0 79.017998 36033.0 79.054413 88087.0 81.033577 7881.0 81.069977 21518.0 83.049202 4151.0 86.999512 15200.0 88.675713 3262.0 91.053993 16042.0 92.02565 41127.0 93.069832 68360.0 94.041283 43043.0 95.049156 37911.0 98.036469 3715.0 103.05407 15364.0 104.287453 4988.0 105.033333 13644.0 105.044502 6153.0 105.069313 5595.0 107.012627 33044.0 107.048813 15997.0 107.895203 3135.0 108.056648 14071.0 109.064522 113157.0 109.978218 3596.0 121.064529 145695.0 122.035957 686752.0 122.134438 3260.0 123.079201 4448.0 124.051689 114991.0 125.059464 137085.0 129.010468 6220.0 135.055008 50094.0 137.059326 45367.0 139.00563 11948.0 139.075119 267361.0 149.04689 5335.0 149.095779 30400.0 155.069946 1768797.0 158.966309 18093.0 165.054337 2498560.0 174.961166 25575.0 178.085754 31802.0 198.066895 17285.0 209.082748 33956.0 210.054901 7214.0 210.090134 6973.0 227.056641 5496.0 238.049454 24658.0 239.056198 3879.0 250.048294 6877.0 256.059235 7389.0 264.064972 4613.0 266.080292 7600.0 270.111725 6074.0 282.075348 152569.0 287.114014 7461.0 324.007751 16233.0 330.148346 3918.0 386.137573 180156.0 387.939484 3883.0 404.14798 275337.0 444.063721 7495.0 462.075867 2064660.0 497.721558 3319.0 891.857483 3790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121621 PEPMASS=484.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-{3-[(4-chlorophenyl)sulfonyl]-5-methoxyphenyl}carboxam ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cc(OC)cc(S(=O)(=O)c3ccc(Cl)cc3)c2)c1 INCHI=InChI=1S/C22H20ClNO6S/c1-28-17-8-14(9-18(12-17)29-2)22(25)24-16-10-19(30-3)13-21(11-16)31(26,27)20-6-4-15(23)5-7-20/h4-13H,1-3H3,(H,24,25) INCHIAUX=DPYAYYCEUQZLNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121621 SCANS=19186 73.947937 2901.0 79.841751 2774.0 87.759232 2711.0 88.997261 2713.0 147.199081 2892.0 205.296753 2709.0 208.289322 12193.0 246.416458 3155.0 303.198944 4740.0 362.099304 32193.0 469.040253 3250.0 484.057739 2195120.0 484.1716 801573.0 525.087219 6100.0 768.643066 3340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121622 PEPMASS=921.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-{3-[(4-chlorophenyl)sulfonyl]-5-methoxyphenyl}carboxam ide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2cc(OC)cc(S(=O)(=O)c3ccc(Cl)cc3)c2)c1 INCHI=InChI=1S/C22H20ClNO6S/c1-28-17-8-14(9-18(12-17)29-2)22(25)24-16-10-19(30-3)13-21(11-16)31(26,27)20-6-4-15(23)5-7-20/h4-13H,1-3H3,(H,24,25) INCHIAUX=DPYAYYCEUQZLNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121622 SCANS=19187 65.997902 4641.0 67.018669 29071.0 68.997833 9025.0 69.68779 3867.0 73.9627 4995.0 76.138817 4099.0 79.131058 4183.0 92.391991 4696.0 95.013748 406705.0 96.992912 35693.0 110.000847 16108.0 111.000313 22102.0 111.008392 14479.0 123.008827 50995.0 126.995743 6290.0 138.032318 94730.0 139.003479 9919.0 149.011902 19899.0 154.990097 5503.0 157.990631 4541.0 174.962616 209425.0 174.979828 6795.0 244.017426 17107.0 279.984741 21233.0 286.072815 25980.0 307.979095 289581.0 429.005127 8551.0 444.030212 19585.0 445.037292 47739.0 449.906281 4254.0 460.062988 1909963.0 460.935272 4202.0 769.555176 5278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121623 PEPMASS=438.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1CC1CCCO1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C18H17ClFN5O3S/c19-12-6-10(3-4-13(12)20)23-14(26)8-29-18-24-15-16(21-9-22-17(15)27)25(18)7-11-2-1-5-28-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,23,26)(H,21,22,27) INCHIAUX=CYZUSOLNOSZMLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121623 SCANS=19188 53.002621 6383.0 55.054699 35987.0 57.03397 20736.0 57.070339 153432.0 58.400921 3241.0 65.039047 24390.0 66.731689 2726.0 67.054604 461697.0 73.943443 2966.0 83.0494 27182.0 84.056747 2892.0 85.064957 508130.0 108.345497 3383.0 126.012627 3869.0 134.468567 2980.0 137.045929 32586.0 153.022079 13798.0 156.02211 18445.0 167.002182 5857.0 168.009598 13956.0 169.017517 39574.0 175.062347 4282.0 181.01767 574640.0 183.033234 183448.0 189.077591 3992.0 195.033798 11891.0 199.028748 3721.0 209.012512 347902.0 212.04834 3798.0 219.086914 12446.0 221.048431 20221.0 265.075775 48784.0 293.069763 2512877.0 364.386536 4087.0 438.078796 150281.0 438.146759 6812.0 438.258087 3434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121624 PEPMASS=436.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1CC1CCCO1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C18H17ClFN5O3S/c19-12-6-10(3-4-13(12)20)23-14(26)8-29-18-24-15-16(21-9-22-17(15)27)25(18)7-11-2-1-5-28-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,23,26)(H,21,22,27) INCHIAUX=CYZUSOLNOSZMLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121624 SCANS=19189 53.351711 2609.0 57.975109 26223.0 60.534889 2579.0 65.014023 5337.0 72.952133 2351.0 75.54335 2571.0 89.936394 2584.0 92.025238 9755.0 94.42849 2745.0 96.466942 2766.0 118.644073 3684.0 135.03125 106722.0 136.198746 3464.0 137.005005 5901.0 147.031921 3171.0 149.072296 27832.0 165.995544 95403.0 167.003403 84299.0 168.996643 10281.0 179.003479 218590.0 179.992477 30089.0 180.009949 7790.0 182.989517 59831.0 187.974106 12102.0 191.004227 4072.0 215.968887 53199.0 217.072495 9715.0 219.034637 14573.0 219.088867 66198.0 221.050095 4069.0 222.070526 5283.0 235.018845 2873.0 235.082397 10802.0 250.052795 107003.0 251.060822 238455.0 263.060455 17664.0 265.076324 44706.0 277.016571 5346.0 278.024872 35282.0 291.056183 22713.0 362.082733 42596.0 436.065063 292738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121625 PEPMASS=460.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1CC1CCCO1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C18H17ClFN5O3S/c19-12-6-10(3-4-13(12)20)23-14(26)8-29-18-24-15-16(21-9-22-17(15)27)25(18)7-11-2-1-5-28-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,23,26)(H,21,22,27) INCHIAUX=CYZUSOLNOSZMLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121625 SCANS=19190 58.891232 2873.0 81.262718 2632.0 103.157578 3341.0 117.379799 2400.0 136.190903 2571.0 145.987854 2695.0 189.991821 27054.0 190.99971 11514.0 243.085052 13653.0 246.298187 2750.0 277.976074 2720.0 459.552429 3957.0 460.060974 1657273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121626 PEPMASS=873.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1CC1CCCO1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C18H17ClFN5O3S/c19-12-6-10(3-4-13(12)20)23-14(26)8-29-18-24-15-16(21-9-22-17(15)27)25(18)7-11-2-1-5-28-11/h3-4,6,9,11H,1-2,5,7-8H2,(H,23,26)(H,21,22,27) INCHIAUX=CYZUSOLNOSZMLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121626 SCANS=19191 63.754311 4000.0 73.265327 3818.0 73.952003 4073.0 78.388168 3747.0 80.686577 3505.0 118.649658 4610.0 127.150002 3976.0 135.031677 47102.0 137.004395 4057.0 138.636429 3806.0 149.07193 14038.0 153.474121 3636.0 165.995697 39441.0 167.00267 29003.0 179.003357 85166.0 179.992844 16960.0 180.009674 3596.0 182.989532 30759.0 187.974808 5175.0 215.969788 17527.0 219.088455 29359.0 250.052414 55857.0 251.060776 112139.0 265.076416 8320.0 278.025024 13799.0 362.082855 7856.0 406.859375 3381.0 428.520844 3803.0 436.06543 290036.0 661.387024 4883.0 698.763916 3879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121627 PEPMASS=161.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Methoxycinnamic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ INCHIAUX=AFDXODALSZRGIH-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121627 SCANS=19192 50.015862 6238.0 50.459728 2784.0 51.023499 12428.0 53.03915 21271.0 55.01844 12475.0 55.935108 3029.0 56.96524 14593.0 63.023899 4157.0 65.038986 22195.0 65.666321 2748.0 66.04689 191682.0 67.831413 3275.0 68.026199 21966.0 73.879517 3943.0 73.943642 3323.0 75.31926 3282.0 77.038689 22090.0 78.931129 4812.0 79.054604 965734.0 81.033813 19745.0 82.850021 2922.0 84.959862 13271.0 87.00177 5602.0 88.000153 4124.0 89.039078 17517.0 90.04657 101879.0 91.054497 62933.0 92.02581 21296.0 93.033661 3666.0 94.041748 24460.0 95.049217 51157.0 102.04628 43455.0 103.054291 926100.0 104.062202 4345.0 105.04493 21576.0 105.069962 523610.0 107.049316 20574.0 108.9963 4173.0 109.491379 19458.0 109.992638 3094.0 110.489929 6331.0 115.054314 37486.0 116.062309 3268.0 117.003021 13077.0 117.034203 3998.0 117.502876 3375.0 118.041397 1467830.0 121.028648 7600.0 122.036171 7081.0 131.049316 20517.0 132.057114 20887.0 132.668793 4330.0 133.064957 5308467.0 146.036011 26099.0 161.059875 3518494.0 171.182861 3007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121628 PEPMASS=179.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Methoxycinnamic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ INCHIAUX=AFDXODALSZRGIH-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121628 SCANS=19193 53.039108 17820.0 55.018391 11548.0 56.942749 3623.0 61.011101 11704.0 66.04689 72279.0 67.935349 5937.0 68.026283 6048.0 71.929764 6140.0 72.937599 14072.0 77.039093 6151.0 79.021698 33363.0 79.054588 498596.0 81.03405 10808.0 83.929787 4196.0 89.039192 12449.0 90.046577 31035.0 90.947792 7536.0 91.054489 37979.0 92.025497 4345.0 94.04174 32459.0 95.049294 19009.0 96.937813 14115.0 102.046532 14915.0 102.948112 14336.0 103.054283 469132.0 105.044762 6053.0 105.069962 359757.0 107.049049 3864.0 107.950531 3444.0 109.064934 95403.0 114.948303 6084.0 115.054237 21659.0 118.041397 751386.0 118.942703 6104.0 119.950653 5704.0 125.961662 4336.0 131.049347 13849.0 132.057388 12205.0 132.958893 5716.0 133.064957 4876315.0 134.072159 7217.0 134.604752 3728.0 134.955917 6288.0 137.048615 5238.0 137.060028 91747.0 140.951096 5206.0 146.035706 22712.0 150.951004 13274.0 155.975342 28335.0 160.532974 5820.0 161.059875 6720022.0 161.590073 5693.0 168.960464 3661.0 179.070526 109212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121629 PEPMASS=177.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Methoxycinnamic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C10H10O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-4+ INCHIAUX=AFDXODALSZRGIH-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121629 SCANS=19194 50.418499 1790.0 51.3839 1780.0 55.286289 1941.0 58.810459 1771.0 60.157719 2021.0 78.041161 2105.0 79.396179 1861.0 82.396553 2455.0 92.374329 2591.0 100.5756 2091.0 104.2808 3279.0 106.429451 1848.0 117.034637 17545.0 118.966568 16769.0 119.050407 88530.0 120.962349 15830.0 120.97081 8001.0 121.029381 19326.0 133.029358 12050.0 133.066254 4095.0 134.037186 2182.0 146.961243 16900.0 148.956192 17434.0 148.965836 24402.0 157.103867 2392.0 158.951462 9079.0 176.92894 2570.0 177.056198 24353.0 305.558594 2098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121630 PEPMASS=825.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=digoxin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 INCHIAUX=LTMHDMANZUZIPE-PUGKRICDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121630 SCANS=19195 57.93568 3331.0 63.8409 3124.0 65.039307 7661.0 67.018646 4616.0 71.013817 3791.0 81.034531 4481.0 83.049767 11341.0 85.029457 69990.0 93.034431 5715.0 98.064117 3642.0 104.284172 3837.0 111.045288 20231.0 115.23114 3804.0 115.309776 3472.0 124.93782 3133.0 189.689011 3356.0 250.447449 3697.0 266.508942 3504.0 454.451111 4137.0 649.356506 34599.0 779.423584 600172.0 825.421387 6483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121631 PEPMASS=803.419 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=digoxin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 INCHIAUX=LTMHDMANZUZIPE-PUGKRICDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121631 SCANS=19196 76.490913 3566.0 76.858772 3547.0 104.278664 3692.0 144.739578 3913.0 148.375687 4377.0 177.991211 3832.0 185.382019 4686.0 281.68869 4792.0 283.115845 24007.0 387.162048 5494.0 803.418823 4845346.0 804.419861 48712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121632 PEPMASS=781.437 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=digoxin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 INCHIAUX=LTMHDMANZUZIPE-PUGKRICDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121632 SCANS=19197 55.018311 18338.0 55.054619 5108.0 57.034 26479.0 57.07045 6938.0 59.049599 7350.0 60.32093 3592.0 65.039017 9038.0 67.054649 158568.0 69.03389 442423.0 69.070343 80029.0 70.140663 3132.0 71.013161 17368.0 71.049522 32851.0 73.02877 8609.0 75.970093 3552.0 76.570999 3721.0 79.054543 184687.0 81.070374 8926.0 83.049263 28675.0 84.746078 3753.0 85.064987 17932.0 87.044144 4902.0 89.059883 4229.0 91.054649 15598.0 92.374603 4158.0 93.070198 8222.0 95.049263 323373.0 97.064873 1794654.0 104.28022 5215.0 105.069817 23880.0 107.085907 7242.0 111.043854 28084.0 113.059677 401716.0 115.075798 5099.0 117.069679 6860.0 119.08548 15796.0 125.059967 15930.0 129.054794 6955.0 129.069412 3461.0 131.070389 211554.0 133.1008 4157.0 139.301056 3995.0 143.086044 7382.0 145.101242 9171.0 147.06546 50039.0 147.116974 6215.0 147.847855 3417.0 153.054932 5262.0 155.07048 5107.0 157.101395 5373.0 159.116776 5889.0 161.132446 14452.0 195.115952 4488.0 225.111511 4551.0 243.12323 8269.0 284.35202 3692.0 337.21698 28640.0 355.227051 74913.0 373.236816 84611.0 373.28653 4788.0 391.248169 90228.0 403.604095 3924.0 467.279541 4554.0 485.290344 14614.0 521.310669 29387.0 651.381836 4517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121633 PEPMASS=815.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=digoxin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O INCHI=InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1 INCHIAUX=LTMHDMANZUZIPE-PUGKRICDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121633 SCANS=19198 67.673187 3218.0 74.389862 3116.0 82.402512 3979.0 157.979523 4424.0 253.213684 3081.0 271.347351 2973.0 318.173981 3506.0 334.551727 3685.0 358.254517 3556.0 370.463623 3634.0 815.400208 136179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121634 PEPMASS=414.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(3,4-dimethylphenyl)butane-1 ,4-diamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O5/c1-14-6-7-17(10-15(14)2)24-20(26)8-9-21(27)25-23-13-16-11-18(28-3)22(30-5)19(12-16)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27)/b23-13+ INCHIAUX=CTTCAAOTGXORJC-YDZHTSKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121634 SCANS=19199 53.039101 58500.0 55.018341 59062.0 56.381901 3910.0 63.492401 3004.0 65.038963 21051.0 66.046883 4569.0 67.054657 11314.0 68.011612 2820.0 68.026413 3188.0 68.997162 3612.0 69.034027 4072.0 71.049316 5343.0 72.044769 61501.0 73.016167 2816.0 75.044243 4043.0 78.046761 4725.0 79.054497 175533.0 81.033707 100795.0 81.070152 73387.0 82.028877 3447.0 83.049622 3325.0 85.028236 3729.0 91.053886 10036.0 91.78656 2869.0 92.026169 2849.0 93.03363 3986.0 94.041298 23031.0 95.049171 30902.0 96.057083 71104.0 97.039627 5931.0 99.044312 4390.0 100.039223 115151.0 103.054222 6868.0 104.273071 3720.0 105.057426 4264.0 105.069839 108302.0 107.048912 11429.0 107.072731 11758.0 108.056709 26584.0 109.028358 20401.0 109.064751 93517.0 111.080353 28165.0 113.023537 21011.0 113.059669 15141.0 116.314079 3557.0 120.044281 6826.0 120.080704 109687.0 121.028252 13320.0 122.03614 84006.0 122.06012 3239.0 122.096313 135636.0 123.044006 6494.0 123.08046 17228.0 124.051888 152988.0 125.034683 21397.0 125.059433 4055.0 128.046936 36068.0 133.076065 5566.0 133.101044 3205.0 134.060165 5656.0 134.096069 28400.0 135.043869 4752.0 137.023483 31490.0 137.059525 4104.0 138.067078 9986.0 139.039551 4871.0 139.075272 208754.0 140.045532 3642.0 140.128433 3660.0 141.018143 31851.0 141.054565 3319.0 143.070679 13005.0 144.08075 62095.0 148.039276 35580.0 148.075546 123297.0 148.11171 23245.0 150.054688 12486.0 151.038651 39712.0 152.046692 324503.0 154.062546 51718.0 156.04158 82961.0 158.096512 42256.0 161.046722 6811.0 162.055527 5778.0 163.062866 4370.0 164.033905 27055.0 166.061996 4988.0 167.07048 17916.0 169.085617 24721.0 170.057922 3221.0 176.106842 146529.0 178.050049 16245.0 179.057602 43909.0 180.065979 21644.0 180.088882 4064.0 181.086472 4363.0 184.036697 6915.0 185.081223 14540.0 194.080933 190966.0 196.08371 5701.0 203.117737 5973.0 204.10173 645853.0 211.107468 272819.0 220.473724 2897.0 226.313156 2698.0 233.080902 13173.0 293.112732 1237854.0 414.202515 4379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121635 PEPMASS=412.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(3,4-dimethylphenyl)butane-1 ,4-diamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O5/c1-14-6-7-17(10-15(14)2)24-20(26)8-9-21(27)25-23-13-16-11-18(28-3)22(30-5)19(12-16)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27)/b23-13+ INCHIAUX=CTTCAAOTGXORJC-YDZHTSKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121635 SCANS=19200 60.875549 2538.0 75.447304 2521.0 78.986267 2960.0 92.014267 2684.0 98.024887 14950.0 119.02475 29217.0 120.009232 2744.0 120.081688 52700.0 121.029587 3758.0 129.392746 2728.0 136.016479 70149.0 136.027969 3194.0 139.040237 2937.0 146.061035 4353.0 147.020035 142126.0 147.032867 5429.0 148.004791 3134.0 148.027679 42131.0 149.035583 67419.0 151.004257 4538.0 151.040024 9775.0 163.014786 5796.0 164.022858 127337.0 172.077087 3209.0 174.07518 3369.0 174.079605 2904.0 174.092575 157708.0 178.038498 85904.0 179.046356 315150.0 193.061996 98697.0 193.080582 4856.0 194.069824 378661.0 202.087555 306209.0 209.093369 299008.0 215.419022 3374.0 253.083237 3673.0 291.098938 25567.0 415.404053 3014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121636 PEPMASS=436.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(3,4-dimethylphenyl)butane-1 ,4-diamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O5/c1-14-6-7-17(10-15(14)2)24-20(26)8-9-21(27)25-23-13-16-11-18(28-3)22(30-5)19(12-16)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27)/b23-13+ INCHIAUX=CTTCAAOTGXORJC-YDZHTSKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121636 SCANS=19201 56.553181 2576.0 82.38752 3555.0 94.369568 3028.0 159.828629 2711.0 223.084625 4490.0 224.746475 2800.0 225.09996 18106.0 226.083588 6743.0 233.08847 14930.0 315.093231 27215.0 394.966278 2953.0 407.99057 2739.0 418.173584 19571.0 420.156189 4297.0 421.160461 6344.0 436.183533 3630222.0 438.562408 4450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121637 PEPMASS=458.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(3,4-dimethylphenyl)butane-1 ,4-diamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O5/c1-14-6-7-17(10-15(14)2)24-20(26)8-9-21(27)25-23-13-16-11-18(28-3)22(30-5)19(12-16)29-4/h6-7,10-13H,8-9H2,1-5H3,(H,24,26)(H,25,27)/b23-13+ INCHIAUX=CTTCAAOTGXORJC-YDZHTSKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121637 SCANS=19202 104.291252 2711.0 105.488419 2717.0 119.024757 3773.0 120.081841 6126.0 136.016525 5798.0 147.020004 20804.0 148.027588 4854.0 149.035416 13654.0 163.009476 2308.0 164.022675 13813.0 174.093079 34611.0 178.038208 12514.0 179.046417 61855.0 183.020874 2759.0 193.062088 24705.0 194.069687 62953.0 202.087494 66036.0 209.093353 75300.0 291.09668 3999.0 394.05661 2685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121638 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121638 SCANS=19203 63.023609 3639.0 65.003036 15698.0 69.034714 3744.0 73.958778 3248.0 81.034363 253678.0 82.405258 3890.0 83.013603 103959.0 85.862457 2985.0 93.03447 255602.0 95.013573 6140.0 95.05014 14560.0 97.029243 5104.0 99.044701 4134.0 104.297943 3405.0 107.013947 28916.0 111.045303 13527.0 119.050293 332482.0 121.030144 5180.0 123.045258 1086200.0 125.024437 483083.0 135.045242 44404.0 137.024994 6738.0 139.040329 4571.0 145.065247 5138.0 146.961517 7253.0 147.045425 6898.0 149.024521 74680.0 151.003723 88030.0 163.040085 12614.0 163.077072 3917.0 165.055283 13574.0 166.027267 6867.0 167.035126 2786183.0 169.066284 15668.0 171.045807 3944.0 174.95578 6865.0 179.035172 340472.0 187.07663 27089.0 189.055969 63807.0 190.026688 4663.0 191.034744 34942.0 211.076202 14197.0 229.087463 35638.0 255.066635 54871.0 273.077087 2911894.0 297.076508 19461.0 300.368927 3269.0 304.915771 6188.0 315.087799 14105.0 435.067932 4730.0 435.130249 95843.0 526.318665 3585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121639 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121639 SCANS=19204 55.77293 2359.0 57.0341 17486.0 59.013199 2621.0 59.76749 2329.0 59.97747 2297.0 65.002876 5638.0 81.034286 124143.0 82.408508 3802.0 83.013557 48021.0 92.388359 3088.0 93.034363 85268.0 95.013451 2853.0 95.04998 3790.0 99.045547 2905.0 107.013634 11835.0 119.050217 122710.0 122.25988 2554.0 122.827789 2462.0 123.045151 392556.0 124.585678 3163.0 125.024422 146063.0 135.045197 18502.0 146.961319 5850.0 149.024582 19448.0 151.003647 42454.0 153.579163 2752.0 157.992554 3169.0 166.026917 3458.0 167.034973 633382.0 174.955429 3735.0 179.034729 79407.0 187.077133 6267.0 189.055389 22250.0 211.075409 5008.0 255.065414 11222.0 273.076752 821717.0 304.914795 3179.0 315.086151 3115.0 350.207733 3423.0 435.130493 14885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121640 PEPMASS=481.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121640 SCANS=19205 53.993542 2266.0 81.034309 14230.0 83.01368 3091.0 93.034523 11594.0 104.296318 2751.0 111.543503 3477.0 119.050163 16641.0 123.045151 38972.0 125.024246 17443.0 134.479462 2688.0 167.035187 96846.0 179.03511 10118.0 208.020355 13564.0 273.076935 106455.0 273.110443 3496.0 276.890015 3132.0 344.87915 3736.0 435.131042 20993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121641 PEPMASS=459.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121641 SCANS=19206 51.470982 2740.0 56.30542 2683.0 59.29285 3028.0 59.732571 2822.0 62.14534 3415.0 67.231888 3176.0 69.033539 15271.0 73.9589 3905.0 81.033653 5560.0 85.028297 13011.0 85.414833 3302.0 92.384201 4693.0 92.987061 3179.0 103.810677 3034.0 185.041565 103413.0 203.337387 3248.0 297.072662 257897.0 300.434631 3196.0 311.072266 17260.0 315.069916 5736.0 333.081482 3856.0 381.123413 3553.0 459.125153 5664188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121642 PEPMASS=481.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121642 SCANS=19207 70.612244 2590.0 72.948914 2329.0 73.963043 2839.0 81.034218 3306.0 86.328667 2533.0 93.034103 2787.0 103.033836 2508.0 104.297997 3116.0 107.756866 2587.0 118.666397 2921.0 119.050499 3087.0 123.044617 18159.0 125.024239 5998.0 167.034683 50962.0 171.61322 2898.0 179.034332 3949.0 255.257874 2697.0 273.076141 58430.0 363.287262 2987.0 435.125641 5180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121643 PEPMASS=459.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121643 SCANS=19208 58.953171 2577.0 78.168121 2445.0 118.650291 2586.0 129.065628 2827.0 137.769409 2521.0 185.042175 31820.0 210.736938 5205.0 297.072601 97203.0 311.072571 3700.0 331.291687 3700.0 407.283844 2535.0 459.125336 1887630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121644 PEPMASS=436.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121644 SCANS=19209 55.92363 2943.0 60.384281 2755.0 82.397423 3874.0 89.80249 2517.0 104.282013 3974.0 118.114197 2969.0 132.304703 3088.0 148.075897 5161.0 162.091812 6796.0 174.032181 3482.0 175.063812 10828.0 176.046494 3604.0 177.054214 12036.0 177.078094 3506.0 179.069519 3432.0 188.046921 15734.0 189.102081 2565.0 190.086792 4055.0 191.071655 3733.0 204.06485 16032.0 205.073212 1046666.0 217.046814 21976.0 219.255829 4471.0 220.096603 3377380.0 220.943619 4300.0 269.299103 2998.0 317.063934 10732.0 346.10498 4286.0 347.110992 3814.0 376.078705 6142.0 391.101593 5067.0 406.078918 4202.0 406.125305 172564.0 436.135681 229476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121645 PEPMASS=437.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phlorizin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 INCHIAUX=IOUVKUPGCMBWBT-QNDFHXLGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121645 SCANS=19210 53.039021 5804.0 55.0182 2810.0 66.747169 2861.0 69.03347 3597.0 79.054512 5265.0 79.656601 2519.0 81.033577 4429.0 82.402367 2983.0 85.028641 32393.0 91.05407 3399.0 93.069923 3045.0 97.028183 13137.0 107.049004 607861.0 111.965698 2455.0 121.064598 19484.0 123.043747 3919.0 125.659111 3033.0 127.038673 26707.0 131.049118 18107.0 131.100067 2579.0 139.038971 4929.0 145.049072 3519.0 145.064789 4497.0 147.047348 2595.0 149.059494 54808.0 151.038696 24344.0 163.038681 9839.0 169.049698 36244.0 169.064926 4423.0 173.059784 27377.0 181.049454 10697.0 187.037277 3353.0 189.054611 4153.0 193.050293 18485.0 203.069519 3614.0 210.977539 2667.0 211.060715 10977.0 215.069717 11552.0 229.048477 3784.0 233.079514 3247.0 235.059326 14642.0 247.058441 8310.0 259.060455 3720.0 275.090546 113413.0 275.123413 4628.0 277.072021 3855.0 287.091187 14979.0 299.0914 19158.0 317.101746 53276.0 341.100433 51856.0 353.100189 30162.0 365.101959 15886.0 383.112518 15861.0 437.235565 5172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121646 PEPMASS=358.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylindole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO3/c1-12-10-15(21)4-7-19(12)25-9-8-22-13(2)20(14(3)23)17-11-16(24)5-6-18(17)22/h4-7,10-11,24H,8-9H2,1-3H3 INCHIAUX=RBEYCLVLKQIJNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121646 SCANS=19211 50.779579 3198.0 60.548771 2660.0 75.72747 3604.0 79.054176 3350.0 103.054314 4148.0 105.069817 36196.0 107.049202 3860.0 112.99247 3731.0 118.065247 5925.0 119.085716 3753.0 125.015442 7643.0 128.061951 6471.0 129.06958 40337.0 130.065262 14044.0 131.049362 12839.0 131.072937 141119.0 132.081192 7147.0 133.0522 102561.0 133.064423 24756.0 134.060654 2966.0 134.072678 17204.0 136.237137 3374.0 138.994629 3688.0 141.009415 11464.0 141.046616 5781.0 144.080841 6217.0 145.064117 5341.0 145.088043 3977.0 146.060013 135908.0 146.096298 338331.0 147.067734 514936.0 148.075195 37198.0 156.080215 32570.0 159.067764 126995.0 160.075577 427859.0 169.041229 31118.0 172.075333 20128.0 173.047348 7138.0 173.083542 37666.0 174.055511 93086.0 174.091217 968761.0 175.099075 274547.0 178.040497 3583.0 184.076263 4143.0 188.10704 4095.0 188.906967 3809.0 189.078186 51835.0 198.091125 4103.0 202.086044 1619783.0 208.053345 3701.0 216.101791 5247.0 217.110016 19070.0 261.363678 3618.0 283.304321 3095.0 300.439087 3138.0 316.109283 636999.0 355.027924 3107.0 358.119629 2377473.0 359.877411 3831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121647 PEPMASS=380.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylindole CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO3/c1-12-10-15(21)4-7-19(12)25-9-8-22-13(2)20(14(3)23)17-11-16(24)5-6-18(17)22/h4-7,10-11,24H,8-9H2,1-3H3 INCHIAUX=RBEYCLVLKQIJNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121647 SCANS=19212 66.49987 2614.0 73.962502 2553.0 90.976624 2623.0 115.078529 2379.0 181.094696 2254.0 190.537247 2592.0 203.477081 2394.0 203.728592 2636.0 305.278351 2337.0 374.778442 2357.0 380.101562 215288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121648 PEPMASS=402.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylindole CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO3/c1-12-10-15(21)4-7-19(12)25-9-8-22-13(2)20(14(3)23)17-11-16(24)5-6-18(17)22/h4-7,10-11,24H,8-9H2,1-3H3 INCHIAUX=RBEYCLVLKQIJNC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121648 SCANS=19213 52.474548 2005.0 55.187771 2153.0 56.599628 2293.0 61.987759 28012.0 107.099289 2337.0 129.975784 18167.0 138.362488 2171.0 141.011307 57771.0 168.864563 2212.0 169.295639 2634.0 187.064499 21604.0 214.089035 3449.0 276.195587 2357.0 356.058777 4290.0 356.106018 58947.0 401.9888 3081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121649 PEPMASS=466.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C21H24BrNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=JKARNFYYDVTNBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121649 SCANS=19214 59.049561 7514.0 64.880493 2798.0 82.390556 3314.0 83.390404 3020.0 104.278 4678.0 133.051758 3204.0 150.05481 13155.0 160.075851 286122.0 161.083191 3168.0 162.091537 39282.0 163.200027 3404.0 178.049973 30341.0 188.070709 400976.0 193.074097 5504.0 206.08136 2782276.0 220.096832 41848.0 221.695801 3175.0 222.092285 3609.0 228.949219 7032.0 239.095215 9755.0 240.101334 19365.0 243.18074 3451.0 250.087036 14544.0 251.093643 11510.0 264.123077 1592924.0 267.052521 12806.0 267.089142 26207.0 268.096497 38336.0 278.081055 15220.0 279.090179 7441.0 280.097626 11971.0 281.069672 5462.0 294.111267 28912.0 295.083649 30801.0 296.091705 73671.0 310.107452 20094.0 330.009399 3720.0 331.990082 4042.0 346.007263 34627.0 358.007294 41735.0 359.985413 23136.0 374.001221 20490.0 375.010498 26973.0 390.033661 308749.0 466.067566 13811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121650 PEPMASS=464.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C21H24BrNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=JKARNFYYDVTNBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121650 SCANS=19215 64.687889 3474.0 73.867661 3386.0 78.918663 3146299.0 81.312103 3560.0 82.406883 3420.0 84.732224 3151.0 90.415222 3145.0 92.388283 4275.0 101.807877 3028.0 103.133171 3168.0 118.66291 4386.0 120.045418 3702.0 130.066391 5895.0 134.061539 5298.0 146.060776 25562.0 148.040039 37708.0 157.988968 4147.0 158.060989 85884.0 160.076904 77483.0 162.055954 34592.0 174.056122 40945.0 175.063431 4699.0 176.033493 3307.0 185.932098 1451261.0 186.055847 20156.0 186.093491 4028.0 191.058289 7918.0 191.945801 3911.0 200.955582 356131.0 203.058289 67028.0 223.049088 6275.0 235.048248 58128.0 235.072678 3634.0 238.051239 13873.0 262.108368 268658.0 264.067932 5568.0 265.074524 17995.0 266.082245 5684.0 293.070007 20509.0 343.993439 7015.0 346.009338 6891.0 357.974762 13045.0 371.989014 15341.0 372.997467 4911.0 383.753937 3450.0 388.018524 25340.0 464.071472 2280113.0 811.481079 3517.0 943.533264 3858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121651 PEPMASS=488.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C21H24BrNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=JKARNFYYDVTNBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121651 SCANS=19216 50.462521 3108.0 51.72583 2493.0 63.4132 2591.0 71.347672 2665.0 74.102013 2674.0 76.248787 2989.0 92.37513 3250.0 98.101189 2706.0 100.043182 3976.0 104.282982 3277.0 108.76078 2576.0 118.652031 3984.0 120.878868 4718.0 127.556267 3111.0 130.802765 2970.0 139.338882 3164.0 162.695358 3089.0 167.426788 3249.0 329.558868 2904.0 329.603729 2933.0 393.035431 4845.0 449.255615 2991.0 488.068024 3952400.0 490.642548 3836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121652 PEPMASS=510.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C21H24BrNO6/c1-11-17(21(26)29-8-7-27-2)18(19-14(23-11)5-4-6-15(19)24)12-9-13(22)20(25)16(10-12)28-3/h9-10,18,23,25H,4-8H2,1-3H3 INCHIAUX=JKARNFYYDVTNBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121652 SCANS=19217 58.18961 2392.0 68.447487 2632.0 76.834831 2814.0 78.918701 84732.0 78.923622 5315.0 82.406067 3088.0 85.010239 2849.0 104.292763 3162.0 132.011612 2374.0 157.976257 3148.0 185.932495 16884.0 208.046097 12126.0 323.469055 2538.0 464.071381 69778.0 464.13446 2715.0 484.555817 2546.0 520.180542 2611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121653 PEPMASS=256.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1 INCHIAUX=AYMLQYFMYHISQO-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121653 SCANS=19218 56.05014 3266.0 57.070358 31390.0 60.329601 2291.0 62.434662 2507.0 66.570107 2643.0 66.575531 2266.0 68.050034 5735.0 73.93734 3578.0 79.021523 3781.0 81.044983 11585.0 82.052841 38215.0 82.058006 3417.0 83.0606 168178.0 83.946457 2701.0 84.959877 17285.0 85.516548 2856.0 93.044853 112278.0 95.060432 195427.0 110.071289 3256587.0 111.055397 13247.0 133.95903 55110.0 136.050293 6765.0 139.05014 3738.0 149.954239 10625.0 151.969315 5963.0 156.076782 1621276.0 158.927292 6499.0 176.937881 6140.0 177.949036 17184.0 195.959671 21697.0 200.066513 827610.0 225.238647 2848.0 232.928726 5014.0 239.258011 2725.0 256.12915 28873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121654 PEPMASS=254.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1 INCHIAUX=AYMLQYFMYHISQO-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121654 SCANS=19219 51.515339 2319.0 81.045624 21398.0 92.372353 3097.0 93.045723 275958.0 94.041023 4377.0 108.056778 93682.0 108.76947 2272.0 109.040756 83267.0 118.651382 3227.0 126.617867 2476.0 134.036835 3409.0 136.051743 19343.0 137.035675 136207.0 157.9608 2760.0 180.041626 702314.0 201.859619 2505.0 254.115433 11821.0 266.944672 2845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121655 PEPMASS=278.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-.alpha.-(tert-Butoxycarbonyl)-L-Histidine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)/t8-/m0/s1 INCHIAUX=AYMLQYFMYHISQO-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121655 SCANS=19220 82.380577 2170.0 84.959831 2104.0 104.264816 2421.0 110.295738 2373.0 118.63047 2442.0 133.037338 27298.0 160.048325 3401.0 178.058716 525616.0 183.911636 4344.0 189.115646 2612.0 213.923126 8492.0 228.905533 2224.0 278.111023 101723.0 365.401703 2385.0 477.720123 2329.0 547.09198 2220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121656 PEPMASS=458.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl ]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H20F3N3O4/c24-23(25,26)15-4-3-5-16(12-15)27-20(30)14-29-19-7-2-1-6-17(19)18(13-21(29)31)22(32)28-8-10-33-11-9-28/h1-7,12-13H,8-11,14H2,(H,27,30) INCHIAUX=RXKJZCINGSVHLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121656 SCANS=19221 58.84993 3226.0 60.87455 3297.0 66.034698 16733.0 66.430008 3381.0 68.050346 7117.0 70.0298 6349.0 70.111389 3731.0 78.942413 3412.0 82.412216 4776.0 84.04557 8292.0 86.024757 5884.0 86.061058 277401.0 110.735184 3569.0 114.937233 3783.0 115.055382 18881.0 116.050728 58958.0 120.025497 17063.0 128.050674 1231734.0 130.066238 333211.0 131.037888 8951.0 132.045471 4330.0 138.045837 3441.0 140.051117 4323.0 142.06633 44793.0 144.045517 557588.0 146.061157 221328.0 154.066528 5267.0 155.036957 6222.0 156.02446 5407.0 156.045609 441459.0 156.081924 39978.0 157.053375 517211.0 158.025803 31320.0 158.049271 6813.0 158.061157 481115.0 160.038071 940364.0 167.061417 31640.0 168.046783 3710.0 169.077133 5038.0 170.06134 17238.0 171.092682 4051.0 172.040482 400898.0 174.056122 213080.0 176.035172 30105.0 181.07782 20929.0 183.032227 40894.0 183.093109 38988.0 183.385681 3848.0 184.040466 1838660.0 185.048462 92492.0 186.056747 4467.0 188.035156 51828.0 195.093689 4024.0 197.07164 7179.0 199.088425 18710.0 200.0354 18883.0 202.050858 80064.0 209.015762 8191.0 209.073242 5400.0 211.08905 6761.0 212.036041 14662.0 213.066513 5391.0 228.103058 15583.0 229.098145 181074.0 239.046036 6884.0 242.082779 21309.0 243.113632 61141.0 245.093262 23014.0 257.093445 1205375.0 271.109039 574849.0 273.088013 155883.0 297.088104 529730.0 400.130951 4431.0 430.135956 6354.0 455.57193 4512.0 458.133881 4722318.0 460.718628 5665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121657 PEPMASS=460.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl ]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H20F3N3O4/c24-23(25,26)15-4-3-5-16(12-15)27-20(30)14-29-19-7-2-1-6-17(19)18(13-21(29)31)22(32)28-8-10-33-11-9-28/h1-7,12-13H,8-11,14H2,(H,27,30) INCHIAUX=RXKJZCINGSVHLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121657 SCANS=19222 67.709084 3300.0 70.02916 147710.0 70.065033 4523.0 81.510933 2783.0 84.044006 4308.0 86.060043 14944.0 88.075562 4521.0 98.060043 5603.0 100.075737 304956.0 105.057243 7432.0 109.10157 3702.0 114.055008 519901.0 118.636269 3159.0 124.055267 4421.0 128.049271 21307.0 129.069366 19966.0 130.065048 65781.0 133.052261 69368.0 142.046555 50234.0 143.073105 4243.0 145.920532 3162.0 146.059326 13380.0 154.065704 3496.0 155.06041 11298.0 156.044434 72450.0 156.080811 50186.0 157.052063 7507.0 158.059952 106041.0 161.047333 7429.0 168.080566 3292.0 169.07579 6069.0 170.096207 3855.0 171.091827 7645.0 182.083771 12492.0 183.091141 22691.0 184.038467 5032.0 186.054962 205283.0 195.092209 5989.0 197.108139 6160.0 199.086212 35149.0 207.995621 3283.0 212.580154 3394.0 215.118088 32071.0 225.102493 5929.0 227.117706 70600.0 234.043808 13629.0 243.112473 44595.0 255.114227 3535.0 259.107605 927527.0 271.107483 1262840.0 282.123505 5131.0 285.091644 12262.0 299.102325 1952042.0 301.085571 6465.0 312.134308 57717.0 331.093567 3676.0 404.140106 3438.0 445.107117 5062.0 460.128571 178916.0 460.622559 3741.0 469.129456 33881.0 469.631226 5792.0 480.638824 20703.0 502.054535 3398.0 879.771973 3102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121658 PEPMASS=504.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl ]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H20F3N3O4/c24-23(25,26)15-4-3-5-16(12-15)27-20(30)14-29-19-7-2-1-6-17(19)18(13-21(29)31)22(32)28-8-10-33-11-9-28/h1-7,12-13H,8-11,14H2,(H,27,30) INCHIAUX=RXKJZCINGSVHLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121658 SCANS=19223 81.887032 2439.0 82.411491 2468.0 97.433121 2350.0 128.05043 6047.0 160.0383 3444.0 170.631027 3136.0 174.964066 2798.0 184.039841 11525.0 208.056976 13981.0 224.403732 2681.0 257.094208 4718.0 280.66684 2498.0 303.251282 3322.0 344.761627 2745.0 388.384064 2708.0 458.133514 40201.0 462.260651 2792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121659 PEPMASS=482.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl ]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H20F3N3O4/c24-23(25,26)15-4-3-5-16(12-15)27-20(30)14-29-19-7-2-1-6-17(19)18(13-21(29)31)22(32)28-8-10-33-11-9-28/h1-7,12-13H,8-11,14H2,(H,27,30) INCHIAUX=RXKJZCINGSVHLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121659 SCANS=19224 59.975498 2922.0 73.948013 2803.0 84.409103 2935.0 87.321373 2326.0 92.721947 2639.0 98.310387 2702.0 112.076347 3149.0 124.055527 3974.0 130.065399 2907.0 142.046356 43196.0 173.475677 2693.0 174.871353 2950.0 185.379288 3384.0 232.662796 2658.0 271.108643 4111.0 277.544464 3543.0 356.049805 2836.0 357.732208 2662.0 365.643494 2903.0 397.076569 11340.0 440.142517 11233.0 461.12149 17028.0 461.624695 5805.0 470.127167 3226.0 470.625031 3125.0 482.129456 1301697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121660 PEPMASS=277.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N=C(O)NC1c1ccc(O)cc1 INCHI=InChI=1S/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-4-6-10(17)7-5-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19) INCHIAUX=PRLATGWSLBXBHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121660 SCANS=19225 53.135349 3315.0 55.90115 3284.0 60.044788 37198.0 61.028782 16142.0 61.040131 5497.0 65.038933 6231.0 67.018204 29525.0 67.054626 50728.0 68.01342 18506.0 68.058029 25087.0 69.992661 8271.0 79.000603 2984.0 81.069839 6331.0 84.04464 57150.0 84.960342 4196.0 85.028358 14890.0 85.039726 12880.0 86.023613 32524.0 88.075928 35729.0 91.054329 81313.0 94.028816 67147.0 95.049294 58370.0 100.08033 3133.0 103.054123 74474.0 105.069908 8200.0 107.04911 44470.0 107.085579 4284.0 108.052353 7622.0 108.088966 4042.0 109.101227 33096.0 110.023819 8241.0 110.104462 18988.0 113.059837 18737.0 114.054863 22848.0 115.053947 58777.0 117.058762 9712.0 117.069778 121541.0 118.065041 17952.0 119.049072 237083.0 120.044456 7451.0 121.064796 23711.0 122.059937 647285.0 123.043938 329888.0 123.059341 5092.0 124.119987 4896.0 127.054413 4903.0 128.214539 3849.0 130.065048 20580.0 131.048981 41961.0 132.044159 3943.0 132.08078 97258.0 133.06456 31352.0 134.068039 5779.0 135.080338 53027.0 136.083694 57555.0 137.034576 6128.0 143.049118 12054.0 143.072861 4793.0 144.056808 89006.0 145.064697 741578.0 146.059647 84132.0 147.043945 3013474.0 147.508286 3710.0 148.038956 30067.0 150.091446 4395.0 151.075226 275437.0 151.096207 11664.0 155.044891 13665.0 155.060257 58091.0 155.246887 3758.0 158.060043 42465.0 158.072037 5654.0 159.06781 18352.0 160.075577 2739603.0 161.059372 32176.0 162.089981 4654.0 163.094543 7151.0 171.043762 489955.0 172.039139 17715.0 173.05954 13985.0 173.096024 7992.0 174.100098 4119.0 183.077209 13282.0 185.407074 4131.0 186.054642 123576.0 188.070404 1639761.0 189.054382 162282.0 190.085953 18668.0 206.080643 5953.0 214.0495 152731.0 216.066071 8107.0 217.085831 194386.0 230.16185 6475.0 231.076035 245937.0 231.157303 7251.0 234.112091 1464132.0 259.188141 312138.0 260.05954 7881.0 260.091156 301537.0 277.117828 1618704.0 277.197357 295118.0 318.144318 13240.0 383.104889 3487.0 569.375977 3370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121661 PEPMASS=553.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N=C(O)NC1c1ccc(O)cc1 INCHI=InChI=1S/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-4-6-10(17)7-5-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19) INCHIAUX=PRLATGWSLBXBHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121661 SCANS=19226 51.261539 2566.0 60.044991 5008.0 69.887672 2731.0 72.86084 2622.0 84.044777 33241.0 88.0756 4075.0 91.054413 14289.0 92.386063 3353.0 94.028542 7563.0 95.049316 19821.0 95.530167 3645.0 103.054108 18496.0 110.02401 3727.0 114.05571 2911.0 115.054367 14080.0 117.069817 15589.0 118.666573 3407.0 119.049248 37767.0 122.060013 184771.0 123.043968 66574.0 126.619797 3547.0 130.086288 68474.0 131.049744 14136.0 132.080948 15445.0 132.283707 2993.0 133.064774 3459.0 137.034515 22349.0 144.057236 16531.0 145.064728 159596.0 146.060333 20530.0 147.043976 615142.0 148.039139 64630.0 151.075424 74106.0 155.045166 30532.0 155.059082 6611.0 158.059921 6733.0 160.075623 572172.0 161.059464 6477.0 171.043701 87410.0 183.076035 44826.0 186.055206 23214.0 187.272568 3273.0 188.070496 297543.0 189.054138 39251.0 211.465103 3120.0 214.050446 34307.0 217.086151 19412.0 231.07608 24674.0 232.437836 3128.0 234.112183 153825.0 260.091553 26430.0 277.117889 902641.0 318.144684 5749.0 368.039154 3516.0 471.818695 3085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121662 PEPMASS=275.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N=C(O)NC1c1ccc(O)cc1 INCHI=InChI=1S/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-4-6-10(17)7-5-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19) INCHIAUX=PRLATGWSLBXBHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121662 SCANS=19227 77.910477 2051.0 82.02961 60487.0 92.994759 2421.0 94.08091 2588.0 104.218819 2119.0 109.04068 8301.0 117.034172 3366.0 120.045753 8345.0 121.029289 19639.0 123.045471 21437.0 133.029251 2760.0 143.049942 33806.0 144.04538 43500.0 145.030106 22463.0 149.279205 2836.0 153.030777 4139.0 156.044403 3071.0 156.920609 4570.0 158.061234 53648.0 160.076935 32931.0 162.577759 2833.0 181.061981 11697.0 183.056808 24635.0 186.056137 17329.0 201.067337 15690.0 206.896652 2246.0 211.050003 3655.0 227.047363 3227.0 229.061905 40271.0 231.077057 19936.0 232.097839 189928.0 275.103699 195826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121663 PEPMASS=551.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylat e CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N=C(O)NC1c1ccc(O)cc1 INCHI=InChI=1S/C14H16N2O4/c1-3-20-13(18)11-8(2)15-14(19)16-12(11)9-4-6-10(17)7-5-9/h4-7,12,17H,3H2,1-2H3,(H2,15,16,19) INCHIAUX=PRLATGWSLBXBHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121663 SCANS=19228 59.655338 2693.0 73.971222 2658.0 82.029427 3775.0 93.119171 2637.0 108.803078 2633.0 160.077148 3714.0 183.055862 3197.0 232.098175 31070.0 232.531921 2375.0 275.104248 27417.0 331.135101 2525.0 421.154175 3213.0 508.650726 2728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121664 PEPMASS=435.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-indol-3-yl-2-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27) INCHIAUX=NLPNTCULNCBQAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121664 SCANS=19229 51.023548 4516.0 51.992031 3484.0 54.034359 3426.0 67.018433 5945.0 68.997513 7988.0 71.961052 3235.0 77.756203 3528.0 79.054298 14681.0 81.68824 3732.0 82.029053 5250.0 83.04612 3530.0 88.039413 6547.0 91.054298 19059.0 93.069633 4090.0 103.054176 163224.0 104.284172 5510.0 105.069847 77627.0 115.039871 4830.0 115.054192 176888.0 117.057281 90922.0 117.069687 45234.0 118.065033 85508.0 119.049103 4290.0 121.06472 32080.0 126.834892 3625.0 129.069458 66909.0 130.065033 1770262.0 131.049057 121048.0 131.0728 80902.0 132.080627 204431.0 133.064758 56525.0 134.707596 3844.0 135.04425 13340.0 141.057297 15052.0 142.064972 292059.0 143.072784 341546.0 144.045151 36847.0 144.080643 832883.0 145.052261 67570.0 145.064606 12585.0 146.059326 5675.0 149.059662 7281.0 154.064926 382512.0 155.072479 58192.0 156.067871 106799.0 156.080872 169352.0 157.075867 194551.0 157.08873 20198.0 158.08371 1057191.0 159.043976 237309.0 159.067459 44205.0 159.0914 204246.0 160.075516 999325.0 161.059479 248427.0 166.06488 3786.0 169.075363 44071.0 170.059814 1068871.0 171.065704 23302.0 171.091431 752909.0 172.075531 18115.0 172.099426 52334.0 173.05954 5158.0 173.082581 5417.0 177.054398 426792.0 181.075485 59695.0 182.060257 39371.0 182.08374 111514.0 183.067886 98462.0 183.091644 289183.0 184.0755 96885.0 185.05603 4214.0 185.07074 184129.0 187.049561 32218.0 189.054276 325019.0 199.086273 178267.0 200.094009 82104.0 201.053894 8901.0 202.085983 940533.0 207.064804 7206.0 213.054169 7240.0 216.065063 27902.0 217.049545 7327.0 226.049103 4521.0 227.080765 7963.0 231.113327 5612.0 234.07634 83511.0 242.1035 5769.0 244.060165 7852.0 258.091064 5789.0 286.06955 4282.0 300.105042 4149.0 306.096069 5973.0 318.106567 21463.0 348.122803 22777.0 357.120941 39097.0 358.106201 7080.0 375.133209 3213029.0 380.565765 4489.0 385.118011 28296.0 403.128052 335120.0 417.144348 71304.0 418.120392 4136.0 435.1539 223101.0 435.225189 13349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121665 PEPMASS=479.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 3-indol-3-yl-2-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]propanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27) INCHIAUX=NLPNTCULNCBQAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121665 SCANS=19230 63.1059 2270.0 75.008362 11126.0 131.050903 2749.0 156.921371 2639.0 159.045059 4015.0 159.939346 2726.0 173.060654 3956.0 175.039749 357894.0 184.039749 4113.0 185.047821 38786.0 185.429138 2960.0 186.055283 3132.0 198.055817 20343.0 199.039215 3047.0 206.897629 4739.0 208.692154 6581.0 214.052032 3890.0 216.066223 2791.0 232.061493 4139.0 242.046295 10795.0 272.056335 56181.0 304.081848 62860.0 433.140411 75298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121666 PEPMASS=457.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-indol-3-yl-2-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27) INCHIAUX=NLPNTCULNCBQAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121666 SCANS=19231 74.327667 2895.0 79.124496 2732.0 130.065369 3592.0 134.609085 3062.0 136.214874 3518.0 170.810272 2764.0 210.961563 6254.0 269.592987 3256.0 291.92392 3263.0 292.230316 3289.0 457.136292 5147116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121667 PEPMASS=433.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 3-indol-3-yl-2-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]propanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc2c(C)cc(=O)oc2c1 INCHI=InChI=1S/C24H22N2O6/c1-14-9-23(28)32-21-11-16(7-8-17(14)21)31-13-22(27)26-20(24(29)30-2)10-15-12-25-19-6-4-3-5-18(15)19/h3-9,11-12,20,25H,10,13H2,1-2H3,(H,26,27) INCHIAUX=NLPNTCULNCBQAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121667 SCANS=19232 51.598991 3101.0 53.980122 2886.0 55.682659 3043.0 62.78244 2946.0 67.647003 2738.0 73.966553 2997.0 75.008392 99125.0 82.413391 4343.0 92.394272 4643.0 96.008682 5002.0 96.550377 2891.0 97.59465 2678.0 126.586502 3267.0 128.050217 3970.0 131.049973 70490.0 133.02916 50589.0 143.447525 2931.0 147.044769 32648.0 156.045303 15504.0 159.0448 73824.0 163.551254 3061.0 166.986572 2930.0 170.060211 3420.0 173.060654 33579.0 174.056061 32555.0 175.039764 3070225.0 184.039719 62027.0 185.047882 276742.0 185.430145 3717.0 186.056442 32530.0 187.039993 7267.0 198.055786 152787.0 199.040009 51766.0 200.072067 3025.0 201.057068 11064.0 201.793945 2956.0 214.051422 32663.0 216.067108 27758.0 228.066299 16264.0 232.061569 47007.0 242.046097 62420.0 244.060608 40723.0 246.077118 5812.0 271.047913 4640.0 272.056335 637442.0 274.08783 17274.0 304.082581 304497.0 433.138245 58553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121668 PEPMASS=326.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)20-16-8-6-15(7-9-16)17(22)10-4-14-5-11-18(23-2)19(12-14)24-3/h4-12H,1-3H3,(H,20,21)/b10-4+ INCHIAUX=JBZRVLDDCKRMOY-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121668 SCANS=19233 50.096039 7941.0 52.369389 6898.0 55.018299 9346.0 60.31889 6383.0 61.793369 6658.0 62.260799 6565.0 65.03891 195041.0 65.042473 12998.0 66.225601 6556.0 68.049828 106873.0 77.038979 13180.0 78.034103 10050.0 78.046638 11831.0 79.018211 38386.0 79.054459 257070.0 81.033623 70954.0 82.414146 10010.0 89.038803 30184.0 90.046333 10612.0 91.054298 324691.0 91.060593 12429.0 92.049538 390794.0 92.061821 52227.0 93.057228 71713.0 94.065369 69471.0 95.049019 33869.0 96.044296 11580.0 102.046188 50220.0 103.054199 471611.0 104.061974 13482.0 105.033546 151141.0 105.069801 464782.0 106.041656 6988.0 106.06501 252373.0 107.049072 96533.0 108.044029 31013.0 108.056839 15693.0 109.028313 39540.0 109.064537 7597.0 110.059937 134708.0 111.044037 33781.0 114.467949 7638.0 115.054176 37956.0 117.033287 30692.0 117.057152 33354.0 117.069069 8682.0 118.041298 132574.0 118.064934 415780.0 118.074181 17361.0 119.049088 469016.0 120.044327 11179116.0 121.028267 2068440.0 121.064346 32982.0 122.036346 13168.0 122.060097 11560.0 123.044037 10780.0 124.051804 158031.0 130.04129 50508.0 130.06488 46978.0 131.049164 80955.0 132.056808 697952.0 132.080872 37909.0 133.028214 346254.0 133.039032 16462.0 133.064636 427284.0 133.074844 18409.0 134.036682 9388.0 135.044174 15026.0 135.080139 117363.0 136.07518 73071.0 137.05954 40686.0 139.075226 364170.0 139.087158 14124.0 145.028519 11296.0 145.052353 44345.0 146.05986 6725806.0 147.043808 976985.0 148.051636 2115634.0 148.074371 49391.0 149.059357 48973.0 151.038269 14009.0 151.075546 33261.0 152.047165 9724.0 159.04425 51415.0 159.091019 72761.0 160.051636 691109.0 160.075241 26315.0 161.059723 125598.0 162.054718 1604517.0 163.075119 5550434.0 165.054108 44962.0 165.069397 35954.0 167.070694 39969.0 170.060318 9866.0 175.039154 107180.0 176.04657 1048100.0 177.055023 8824.0 179.085526 11436.0 180.080597 40414.0 181.064178 17418.0 181.088074 14390.0 182.095932 62441.0 188.070374 4087206.0 191.069931 8881537.0 191.756058 9325.0 193.065582 9453.0 193.088608 13807.0 194.095947 43649.0 195.080505 13448.0 195.10318 16606.0 198.090836 40612.0 201.101685 55443.0 205.088272 8077.0 206.094513 27307.0 207.079742 8000.0 208.075531 35370.0 209.083649 45859.0 210.068375 10062.0 210.090698 47805.0 222.090881 228789.0 223.074615 46128.0 223.098846 136238.0 224.083435 14395.0 224.106293 57942.0 225.113342 14104.0 226.08548 54794.0 227.094254 10414.0 229.096191 36788.0 233.082581 34772.0 234.090973 34041.0 235.075089 11830.0 235.099808 8031.0 237.076004 23839.0 238.058914 7089.0 238.085098 18343.0 239.069366 12961.0 240.101273 56327.0 241.109222 36034.0 242.117828 16477.0 250.085358 75974.0 251.068008 10399.0 251.093735 177099.0 252.076767 13940.0 252.102112 57449.0 253.109879 32417.0 254.079407 71882.0 256.134827 9005.0 264.101593 37593.0 266.117157 190753.0 267.100555 34933.0 268.095428 132798.0 269.10437 33204.0 280.096954 16613.0 283.118469 29129.0 284.127441 868415.0 285.110352 74732.0 292.096802 14264.0 293.103058 14438.0 294.111908 54236.0 296.091553 15437.0 308.128082 60632.0 310.106506 40924.0 311.112793 45281.0 326.137878 15614008.0 327.667114 11837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121669 PEPMASS=348.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)20-16-8-6-15(7-9-16)17(22)10-4-14-5-11-18(23-2)19(12-14)24-3/h4-12H,1-3H3,(H,20,21)/b10-4+ INCHIAUX=JBZRVLDDCKRMOY-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121669 SCANS=19234 78.937286 2475.0 82.415642 2965.0 92.396431 2422.0 141.778961 2840.0 142.240143 2258.0 166.170303 2430.0 272.655487 2829.0 307.11319 2598.0 333.096588 3282.0 348.120056 2327674.0 354.261139 2874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121670 PEPMASS=324.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)20-16-8-6-15(7-9-16)17(22)10-4-14-5-11-18(23-2)19(12-14)24-3/h4-12H,1-3H3,(H,20,21)/b10-4+ INCHIAUX=JBZRVLDDCKRMOY-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121670 SCANS=19235 53.473789 3095.0 55.6367 3554.0 61.987999 5236.0 73.040131 7688.0 92.050171 5952.0 93.034119 20209.0 96.039787 3713.0 96.04541 70312.0 108.180237 3227.0 116.05043 4978.0 119.013344 6952.0 119.049828 3393.0 119.947433 4043.0 121.029663 5775.0 123.045151 32339.0 133.029419 293976.0 134.060684 7171.0 145.029434 6029.0 147.04454 21190.0 153.066666 35125.0 158.037491 29424.0 158.06105 26252.0 160.016632 53881.0 161.024307 16138.0 168.081039 4338.0 179.073349 6587.0 180.08168 13368.0 195.077744 39985.0 196.076477 8842.0 206.060883 42762.0 207.068115 22326.0 208.077713 26549.0 210.05571 15990.0 210.092545 20631.0 213.297226 3783.0 218.060715 19033.0 220.076019 15111.0 222.092178 14918.0 223.065201 13376.0 224.047394 5174.0 224.070618 37563.0 234.055298 17650.0 236.072937 26857.0 237.079269 14637.0 238.087006 310565.0 246.055496 22500.0 248.072449 33350.0 250.050995 52390.0 250.087036 147629.0 251.058563 464627.0 252.06633 139575.0 252.096207 4717.0 262.050781 101123.0 264.066315 337897.0 265.072937 5593.0 266.082062 310082.0 267.090332 111018.0 276.067139 5084.0 277.076874 3702.0 277.838898 6641.0 278.046112 22939.0 278.080322 7034.0 279.053558 5712420.0 280.097412 74823.0 280.278198 4157.0 281.105957 16204.0 282.079956 5658.0 282.112244 53720.0 292.061401 333244.0 292.094238 18954.0 293.069702 19432.0 294.077026 2546015.0 303.669952 4184.0 308.093506 62060.0 309.10025 280706.0 322.600861 4808.0 324.124023 5750933.0 325.655975 6139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121671 PEPMASS=370.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(N=C(C)O)cc2)cc1OC INCHI=InChI=1S/C19H19NO4/c1-13(21)20-16-8-6-15(7-9-16)17(22)10-4-14-5-11-18(23-2)19(12-14)24-3/h4-12H,1-3H3,(H,20,21)/b10-4+ INCHIAUX=JBZRVLDDCKRMOY-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121671 SCANS=19236 53.72871 3048.0 71.037323 2421.0 82.427147 3721.0 96.04538 9697.0 118.053497 2486.0 133.029373 9122.0 153.066681 4464.0 180.601929 2438.0 208.724182 8969.0 238.08783 14576.0 250.088181 4939.0 251.058685 10379.0 264.066528 9278.0 266.082977 14378.0 267.091309 12915.0 279.020844 4451.0 279.053436 251712.0 292.061432 21178.0 294.076965 261773.0 308.092865 3813.0 309.101715 15189.0 314.314545 2422.0 324.12384 423685.0 325.5271 2612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121672 PEPMASS=365.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Hydroxycamptothecin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1 INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=LCZZWLIDINBPRC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121672 SCANS=19237 51.865391 2838.0 52.871639 3819.0 57.033951 259188.0 60.528111 3831.0 67.054497 5384.0 71.877434 4033.0 73.942459 3530.0 79.054298 5279.0 92.363701 4082.0 95.049187 8719.0 96.432358 3565.0 104.267189 4254.0 107.880592 3526.0 109.064827 6147.0 114.514183 3844.0 118.63784 3763.0 120.726868 3444.0 123.043297 15984.0 137.060455 5962.0 158.059738 8259.0 159.067657 16937.0 182.059906 20077.0 183.054459 21558.0 183.069916 7853.0 184.062836 864266.0 185.070282 118354.0 185.087204 4797.0 194.094803 5764.0 196.075745 27889.0 197.070709 296458.0 198.078415 70879.0 199.086807 36671.0 201.065903 5127.0 204.079483 4639.0 204.782486 4622.0 207.068619 5736.0 208.075272 16083.0 209.068237 5631.0 210.094025 53736.0 211.085678 27109.0 211.474808 3700.0 219.091309 5521.0 220.075317 149020.0 221.069565 210991.0 222.07843 100809.0 222.091248 194163.0 223.085083 46363.0 224.056381 4155.0 225.064499 28835.0 225.101929 36599.0 233.082794 29279.0 234.07608 37989.0 235.086151 877221.0 236.093964 1471749.0 237.101761 809595.0 238.072449 5743.0 239.082855 3801.0 239.11734 8093.0 246.090729 8261.0 247.085403 79905.0 248.068161 16789.0 248.096939 60254.0 249.065842 20175.0 249.10173 60303.0 250.078293 38614.0 250.111252 54650.0 251.051514 4935.0 251.081284 150117.0 251.11409 13804.0 252.089447 29842.0 258.090942 14846.0 259.084503 13206.0 260.093079 74997.0 261.101257 43883.0 262.07901 45967.0 262.109528 44449.0 263.081085 220049.0 263.116974 63740.0 264.088837 615144.0 265.096863 1788869.0 265.131409 133436.0 266.06781 6656.0 267.112152 17010.0 273.101379 22211.0 274.109375 6548.0 275.117462 235741.0 276.100128 30459.0 277.06189 6838.0 277.096741 74368.0 277.133179 110695.0 278.10434 132300.0 279.075897 76193.0 279.111237 16316.0 280.083557 23022.0 282.061829 8757.0 284.080872 5345.0 288.08847 73225.0 289.060425 7654.0 290.067474 8683.0 291.075928 68891.0 291.112213 157074.0 292.08374 63250.0 292.120361 17972.0 293.092926 33445.0 293.127563 472481.0 296.0784 82042.0 301.095398 18103.0 301.133453 3806.0 303.111603 103190.0 304.090881 4516.0 305.091339 59801.0 306.099701 51072.0 307.070312 20748.0 307.107391 46743.0 308.078308 17931.0 308.114563 8393.0 309.122437 19647.0 318.062378 6350.0 319.106781 99259.0 321.122772 1911499.0 335.064789 17542.0 336.072388 63437.0 337.079163 5199.0 347.101044 21098.0 365.112518 7015791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121673 PEPMASS=363.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=10-Hydroxycamptothecin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1 INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=LCZZWLIDINBPRC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121673 SCANS=19238 53.482689 2290.0 72.30085 2586.0 73.626541 2379.0 73.951576 2355.0 73.955872 2651.0 130.274033 2293.0 130.562836 2661.0 136.208008 2934.0 182.048416 14582.0 189.587479 2675.0 195.055115 4609.0 215.211182 2718.0 219.056702 12606.0 223.050797 5236.0 223.965378 2435.0 231.563232 2461.0 233.071915 55372.0 234.079803 154880.0 245.07103 4185.0 246.07959 18284.0 249.06778 15131.0 250.074722 28412.0 251.046616 19684.0 259.087952 11229.0 260.095581 5889.0 261.065643 2772.0 262.074493 47248.0 263.081604 12943.0 266.069336 2928.0 275.083557 21792.0 275.113159 2814.0 277.061829 83866.0 277.094299 4864.0 281.058472 3976.0 291.079865 2448.0 291.113831 15493.0 303.077698 21445.0 304.085663 3253.0 308.083191 3914.0 317.091034 2840.0 318.100952 5383.0 319.108917 619198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121674 PEPMASS=727.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=10-Hydroxycamptothecin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1 INCHI=InChI=1S/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1 INCHIAUX=LCZZWLIDINBPRC-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121674 SCANS=19239 50.82053 2853.0 55.062771 3389.0 58.80389 3167.0 68.627281 3561.0 79.304749 3160.0 81.171501 3242.0 82.396408 3737.0 83.050163 3357.0 86.514198 3643.0 104.283127 4224.0 157.966461 3546.0 168.739899 3576.0 182.048584 21971.0 195.056091 13387.0 209.882538 6184.0 219.055191 7429.0 223.051331 12218.0 233.071579 51732.0 234.079559 182339.0 245.072922 5199.0 246.080093 30638.0 249.067184 20261.0 250.074905 43902.0 251.046463 26991.0 259.087677 8372.0 260.096741 8295.0 262.074524 84465.0 263.081635 16028.0 275.082947 31795.0 275.114594 4868.0 277.061707 116949.0 291.114075 34488.0 303.077667 21377.0 304.084747 14107.0 308.08139 19049.0 317.093781 6218.0 318.102081 7012.0 319.108734 1522015.0 320.112732 5796.0 363.099762 90684.0 574.364807 3356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121675 PEPMASS=356.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-phenylpiperazinyl)methyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C20H25N3O3/c1-25-18-9-8-16(14-19(18)26-2)20(24)21-15-22-10-12-23(13-11-22)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,21,24) INCHIAUX=NLIFIKZJGHPTLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121675 SCANS=19240 53.03912 5363.0 64.647148 2942.0 70.065483 2595254.0 72.0812 5353.0 72.952713 3004.0 77.038834 8274.0 82.065498 23160.0 82.387627 3554.0 91.05439 3929.0 95.048973 3482.0 97.075981 16862.0 98.083893 7541.0 104.049347 472252.0 104.271477 3303.0 117.057678 9538.0 118.065948 4192.0 119.55761 3788.0 120.080673 12881.0 132.080704 1795626.0 144.080643 24133.0 145.076157 12974.0 147.091248 30438.0 159.090851 7380.0 160.099365 576822.0 163.122604 15580.0 165.054352 22087.0 173.106735 15949.0 174.114456 15692.0 175.122833 4546424.0 175.727325 3469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121676 PEPMASS=378.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-phenylpiperazinyl)methyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C20H25N3O3/c1-25-18-9-8-16(14-19(18)26-2)20(24)21-15-22-10-12-23(13-11-22)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,21,24) INCHIAUX=NLIFIKZJGHPTLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121676 SCANS=19241 58.420521 2733.0 70.065483 1455153.0 74.27565 3125.0 82.06543 7217.0 83.07312 2958.0 83.491913 2702.0 97.076103 5584.0 104.049393 210294.0 117.057266 4303.0 132.080704 1025671.0 144.080826 15084.0 147.091766 17820.0 149.492508 3815.0 157.942474 3066.0 159.091339 5467.0 160.099335 310416.0 173.107483 5589.0 174.115906 5211.0 175.122833 2146584.0 185.104736 25983.0 197.105301 12883.0 204.063004 150961.0 205.934753 3242.0 212.66507 4487.0 215.11525 191314.0 216.06279 143236.0 253.755188 2973.0 366.308563 3446.0 378.17807 861670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121677 PEPMASS=390.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-phenylpiperazinyl)methyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C20H25N3O3/c1-25-18-9-8-16(14-19(18)26-2)20(24)21-15-22-10-12-23(13-11-22)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,21,24) INCHIAUX=NLIFIKZJGHPTLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121677 SCANS=19242 52.96891 2205.0 66.738091 2143.0 70.66951 2237.0 82.397278 2966.0 106.814041 2356.0 136.207687 2486.0 157.972946 2886.0 208.520691 2743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121678 PEPMASS=400.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[(4-phenylpiperazinyl)methyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3ccccc3)CC2)cc1OC INCHI=InChI=1S/C20H25N3O3/c1-25-18-9-8-16(14-19(18)26-2)20(24)21-15-22-10-12-23(13-11-22)17-6-4-3-5-7-17/h3-9,14H,10-13,15H2,1-2H3,(H,21,24) INCHIAUX=NLIFIKZJGHPTLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121678 SCANS=19243 50.1926 2297.0 68.496696 2247.0 75.290558 2449.0 81.41375 2526.0 83.867729 2078.0 89.521278 3013.0 118.651688 2457.0 136.213455 2723.0 172.989182 2244.0 210.004425 5128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121679 PEPMASS=392.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=FUFYDKWEAXYOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121679 SCANS=19244 51.173038 2993.0 55.01833 38475.0 57.03397 15197.0 67.018272 27339.0 68.025673 3416.0 68.997353 13871.0 73.94558 3597.0 83.004669 6973.0 83.013077 54506.0 84.959877 3589.0 85.028519 45318.0 85.386414 2828.0 92.369789 4098.0 95.012863 16083.0 101.016388 4086.0 101.023354 66710.0 103.054024 19925.0 113.023109 19628.0 115.053772 3385.0 117.033318 16091.0 125.01516 289996.0 128.061905 65439.0 129.070358 5264.0 131.048386 4299.0 137.015564 19156.0 138.994415 93309.0 139.030838 12898.0 139.053024 3322.0 140.049362 3651.0 141.069489 3073.0 142.040604 3616.0 145.064926 12816.0 149.015137 45465.0 151.030731 7737.0 152.062119 6960.0 153.009918 118082.0 155.06044 6826.0 156.056732 22753.0 157.064651 20278.0 162.99527 3969.0 163.030746 136310.0 164.025345 6698.0 165.01004 156485.0 167.024841 5000.0 168.056549 7628.0 169.064957 4408.0 171.043488 7263.0 174.010086 3656.0 175.030792 17862.0 176.026718 4199.0 177.009674 41016.0 179.02562 7667.0 180.021271 6906.0 181.004471 36367.0 183.043869 25667.0 184.051743 323281.0 185.060501 15817.0 187.03244 3778.0 189.010651 11638.0 190.005646 5771.0 190.989594 24130.0 191.025574 279377.0 193.00415 4873.0 194.036819 6540.0 197.572113 3096.0 201.010361 15158.0 202.019211 4202.0 202.061905 3791.0 203.025681 12915.0 204.020737 13744.0 205.005447 5345.0 207.020767 18346.0 209.000031 16585.0 209.035736 4483.0 212.046738 5315.0 213.05452 28823.0 215.025421 7688.0 216.021011 3933.0 217.004974 4841.0 218.012497 17681.0 218.035141 4161.0 219.020554 201785.0 220.027771 79458.0 222.054001 3174.0 226.062531 23333.0 228.041351 27567.0 229.005066 19238.0 229.049164 40666.0 230.001511 13882.0 230.05722 342336.0 231.021179 11106.0 231.064804 27904.0 232.015747 5192.0 232.999603 3559.0 233.036346 17309.0 235.015152 5726.0 236.022156 11403.0 237.030899 79132.0 238.033569 33363.0 246.031937 4133.0 247.015137 75874.0 248.023865 34988.0 248.997696 3798.0 249.031219 18477.0 250.049927 16215.0 251.01004 4411.0 251.055939 3944.0 252.040253 13414.0 254.057129 42076.0 256.018372 7390.0 258.031464 11731.0 259.015228 4545.0 261.030823 128603.0 265.025787 792312.0 266.033661 319960.0 268.060791 14441.0 272.013519 4028.0 274.028473 6685.0 277.025879 29786.0 285.019531 11998.0 286.026276 47146.0 287.009552 4625.0 288.045502 6275.0 289.026031 46107.0 296.054565 101428.0 302.020844 51252.0 303.030487 20394.0 304.036652 24872.0 305.020386 208364.0 306.052429 116103.0 313.012177 7585.0 314.020844 13544.0 331.0224 26774.0 332.031372 761068.0 333.014954 28607.0 347.066772 52484.0 349.034821 40236.0 350.041962 332541.0 351.025818 4449.0 392.088715 925987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121680 PEPMASS=390.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=FUFYDKWEAXYOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121680 SCANS=19245 55.158741 2527.0 61.680779 2523.0 65.99826 1194373.0 70.233437 2336.0 76.986519 2508.0 82.397301 3473.0 83.013832 4670.0 83.863792 2392.0 84.008858 4636.0 84.583862 2825.0 85.029747 3985.0 99.008698 2811.0 104.287758 3635.0 126.056084 875012.0 141.01947 65289.0 156.669327 2560.0 157.976654 2621.0 176.027374 5547.0 208.634064 5142.0 262.065277 11057.0 311.836639 2764.0 330.017639 11431.0 390.073303 3914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121681 PEPMASS=436.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=FUFYDKWEAXYOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121681 SCANS=19246 65.998253 56452.0 66.001862 2259.0 72.484612 2534.0 82.394791 3141.0 94.526123 2344.0 112.192253 2310.0 118.649567 3120.0 126.056107 62447.0 128.979126 2682.0 208.261444 5139.0 208.282578 4364.0 220.626495 2798.0 443.318451 2744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121682 PEPMASS=414.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b ]pyran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C19H18ClNO6/c1-9(2)25-19(24)15-14(10-3-5-11(20)6-4-10)17-16(27-18(15)21)13(23)7-12(8-22)26-17/h3-7,9,14,22H,8,21H2,1-2H3 INCHIAUX=FUFYDKWEAXYOHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121682 SCANS=19247 63.905281 2208.0 70.914772 2164.0 81.957947 2343.0 235.014267 4603.0 262.980316 4776.0 263.010345 101373.0 264.015717 15880.0 265.006256 89021.0 266.015472 11107.0 267.023285 5228.0 296.988556 3469.0 301.99115 3576.0 354.011505 26071.0 356.403625 2727.0 367.989319 57461.0 369.013458 8255.0 414.027924 58098.0 414.072662 60856.0 455.093994 5435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121683 PEPMASS=478.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-amino-6-cyclopropyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl 6,7-dime thoxy(2-1,2,3,4-tetrahydroisoquinolyl) ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CN(C(=O)c1sc3nc(C4CC4)cc(C(F)(F)F)c3c1N)CC2 INCHI=InChI=1S/C23H22F3N3O3S/c1-31-16-7-12-5-6-29(10-13(12)8-17(16)32-2)22(30)20-19(27)18-14(23(24,25)26)9-15(11-3-4-11)28-21(18)33-20/h7-9,11H,3-6,10,27H2,1-2H3 INCHIAUX=RYEDQEPZNUYZFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121683 SCANS=19248 58.995399 4139.0 63.3484 3244.0 74.259651 3121.0 79.178146 3657.0 91.054543 7194.0 92.389503 3608.0 105.069633 17127.0 115.054466 4786.0 117.069763 8053.0 121.064903 27314.0 129.375504 3459.0 130.065094 14029.0 131.04866 7483.0 131.073029 32186.0 132.080643 4306.0 133.064621 7142.0 134.071945 4477.0 135.080353 5505.0 137.059799 3912.0 142.05278 29898.0 145.064438 5828.0 146.060135 5640.0 146.072418 71251.0 147.067749 75756.0 147.079773 9556.0 148.075958 12517.0 150.067474 43157.0 151.075455 32821.0 152.082962 7223.0 155.060577 56707.0 160.076035 13068.0 161.029465 5783.0 161.083466 13705.0 162.067673 12344.0 162.091171 91423.0 163.098557 32894.0 165.090927 363129.0 172.036713 8148.0 173.016174 4532.0 173.050781 17927.0 176.070129 7482.0 177.091095 119538.0 178.04628 14267.0 179.041443 4836.0 179.093918 39116.0 184.036957 13567.0 186.052979 16608.0 187.032425 106448.0 188.04007 332663.0 190.011444 24509.0 191.041489 14755.0 192.100906 31858.0 193.057343 6695.0 194.117477 1514470.0 196.002121 4150.0 197.016861 12616.0 198.052414 22861.0 199.046417 45211.0 203.042465 35981.0 204.049133 19083.0 205.056412 31429.0 210.0177 16377.0 210.038818 11646.0 211.047546 31497.0 213.063263 228321.0 216.01532 28900.0 216.061844 6783.0 217.022797 205354.0 220.097244 5890.0 222.005127 40590.0 223.047653 231011.0 224.055374 222808.0 224.08049 6093.0 225.063126 4422.0 230.024918 41206.0 235.014847 4079.0 236.020706 41829.0 237.029007 566036.0 241.00351 8211.0 242.011658 381184.0 245.035095 18427.0 255.019485 18912.0 256.027161 36244.0 257.035156 2382678.0 275.047119 7952.0 285.029999 1443307.0 478.140533 168808.0 478.21933 6724.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121684 PEPMASS=500.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-amino-6-cyclopropyl-4-(trifluoromethyl)thiopheno[2,3-b]pyridin-2-yl 6,7-dime thoxy(2-1,2,3,4-tetrahydroisoquinolyl) ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)CN(C(=O)c1sc3nc(C4CC4)cc(C(F)(F)F)c3c1N)CC2 INCHI=InChI=1S/C23H22F3N3O3S/c1-31-16-7-12-5-6-29(10-13(12)8-17(16)32-2)22(30)20-19(27)18-14(23(24,25)26)9-15(11-3-4-11)28-21(18)33-20/h7-9,11H,3-6,10,27H2,1-2H3 INCHIAUX=RYEDQEPZNUYZFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121684 SCANS=19249 55.946041 2947.0 81.176826 2877.0 90.862511 2911.0 92.392868 3220.0 99.600777 3105.0 118.676598 3272.0 123.633476 3138.0 136.23822 3822.0 158.667526 3031.0 169.620514 2946.0 186.432571 3113.0 209.803436 6816.0 485.096893 4616.0 497.229156 4748.0 500.122192 4354118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121685 PEPMASS=304.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(4-pyridyl)-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccncc1 INCHI=InChI=1S/C12H13N7O3/c1-7(15-9-11(21)16-12(22)19-17-9)10(20)18-14-6-8-2-4-13-5-3-8/h2-7H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-6+ INCHIAUX=NKEXTNLGLAPHOC-MKMNVTDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121685 SCANS=19250 50.015732 10039.0 56.798321 8716.0 57.04509 18442.0 65.038979 49955.0 68.049843 343836.0 69.008713 48453.0 69.045097 189110.0 69.992767 51010.0 70.029129 43135.0 71.01297 65562.0 71.02449 13054.0 72.93737 21651.0 78.033997 213121.0 79.041656 265818.0 80.049721 333688.0 82.401466 11073.0 83.024002 10787.0 84.055817 1257119.0 85.039932 13801.0 86.071358 35901.0 87.019272 10640.0 92.049583 275913.0 92.381897 10787.0 93.044662 10217.0 93.057266 359817.0 94.065201 20368.0 95.023956 104823.0 95.060371 373727.0 96.044487 57532.0 104.765289 15641.0 105.04467 22603138.0 105.326012 13779.0 106.052399 744572.0 106.065163 37936.0 107.060226 1560796.0 108.068024 188091.0 110.03492 48530.0 111.031372 1218378.0 112.050461 104930.0 113.03466 32467.0 114.029991 15940.0 120.045891 13735.0 120.055672 40564.0 120.080551 89535.0 121.039619 41666.0 122.071136 19121884.0 126.699883 8424.0 127.06147 11463.0 128.045441 46070.0 130.025192 32965.0 130.061295 17312.0 133.076019 46806.0 134.083664 95333.0 138.029541 280880.0 148.086746 243250.0 153.040985 87482.0 155.056168 7196144.0 156.040054 14940.0 176.08168 71498.0 179.88179 10604.0 180.887131 40031.0 181.035233 52168.0 183.051254 178103.0 190.870819 10578.0 197.891205 79689.0 208.88269 78861.0 226.893402 93564.0 266.984406 10465.0 280.866821 80968.0 304.114594 11652459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121686 PEPMASS=302.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-(4-pyridyl)-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amin o]propanamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccncc1 INCHI=InChI=1S/C12H13N7O3/c1-7(15-9-11(21)16-12(22)19-17-9)10(20)18-14-6-8-2-4-13-5-3-8/h2-7H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-6+ INCHIAUX=NKEXTNLGLAPHOC-MKMNVTDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121686 SCANS=19251 50.905621 3170.0 65.039391 3667.0 66.009308 3686.0 66.034492 6428.0 67.029747 171752.0 68.024971 10936.0 69.009178 19180.0 70.029114 2677.0 82.410973 2782.0 84.020103 123972.0 85.083817 2672.0 90.034828 11621.0 92.050392 163541.0 92.393433 3121.0 94.041199 3183.0 95.024971 36320.0 97.004204 6537.0 97.040558 4689.0 104.299751 2898.0 108.549957 2423.0 109.01532 3510.0 109.999359 5266.0 110.035973 52562.0 111.019913 87971.0 112.051613 526508.0 118.041092 38436.0 120.056641 266275.0 125.035698 19483.0 126.018311 26495.0 127.026047 44019.0 130.060913 2464.0 136.227097 2684.0 138.030807 114451.0 139.025803 21591.0 153.041748 187793.0 154.049393 4852.0 155.057785 20679.0 168.041809 10648.0 174.330887 2729.0 181.036865 1139469.0 196.048294 4400.0 198.063614 47507.0 259.094879 120055.0 259.125763 4303.0 260.933594 2903.0 302.100647 655278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121687 PEPMASS=416.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)OCC(O)=Nc2cc(C)ccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C23H29NO6/c1-6-27-19-12-17(13-20(28-7-2)22(19)29-8-3)23(26)30-14-21(25)24-18-11-15(4)9-10-16(18)5/h9-13H,6-8,14H2,1-5H3,(H,24,25) INCHIAUX=QQWPTHFCUNWLAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121687 SCANS=19252 55.01841 3590.0 60.60379 2651.0 71.01297 2818.0 79.018288 28992.0 79.054482 33456.0 82.397827 2977.0 87.007637 11961.0 93.327713 2769.0 97.028053 18692.0 97.064697 21699.0 104.28183 3912.0 107.012619 3739.0 107.048988 32732.0 111.043762 14201.0 115.002159 2714.0 118.651482 2777.0 123.043678 3809.0 125.023163 56822.0 125.059448 45143.0 129.01799 4049.0 135.043625 13860.0 143.022034 4283.0 143.033722 73659.0 147.080704 2697.0 150.338074 2554.0 152.009521 4092.0 153.01799 828514.0 153.029175 30390.0 157.013504 6004.0 165.017944 5032.0 171.064392 22956.0 181.049255 557588.0 199.096405 4538.0 209.080505 601536.0 237.111664 1052784.0 295.117645 21918.0 325.284027 2910.0 342.038757 5132.0 349.985413 3128.0 371.080414 4971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121688 PEPMASS=438.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[N-(2,5-dimethylphenyl)carbamoyl]methyl 3,4,5-triethoxybenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)OCC(O)=Nc2cc(C)ccc2C)cc(OCC)c1OCC INCHI=InChI=1S/C23H29NO6/c1-6-27-19-12-17(13-20(28-7-2)22(19)29-8-3)23(26)30-14-21(25)24-18-11-15(4)9-10-16(18)5/h9-13H,6-8,14H2,1-5H3,(H,24,25) INCHIAUX=QQWPTHFCUNWLAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121688 SCANS=19253 55.07246 2823.0 64.792252 2678.0 66.269127 2703.0 78.377129 2500.0 128.975174 2555.0 225.237488 2856.0 236.787338 2816.0 289.980042 2567.0 388.019043 5534.0 394.12793 3750.0 397.052063 6286.0 438.187805 2112076.0 456.192383 4398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121689 PEPMASS=547.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121689 SCANS=19254 66.034523 12710.0 66.271439 6282.0 74.289619 6198.0 94.029808 28320.0 100.040314 114444.0 101.060806 5240500.0 107.037621 237181.0 108.045509 4759314.0 111.173508 6002.0 115.076912 7454.0 117.045807 961780.0 118.029762 14503.0 118.066307 27059.0 118.661774 5794.0 123.032784 20768.0 128.050079 11447.0 129.092285 33579.0 130.053024 33507.0 130.065674 12668.0 130.563278 6998.0 132.033218 12178.0 133.040726 3208012.0 134.024597 33243.0 136.040359 437275.0 143.061707 49932.0 144.045685 14908.0 145.040924 11116.0 145.077332 160406.0 146.049698 7750.0 146.060822 50632.0 148.076172 11400.0 151.027908 13002.0 151.0513 45923.0 152.036423 46427.0 155.061905 58012.0 157.053894 31995.0 158.048645 75975.0 160.027679 26744.0 161.03566 2543854.0 162.043091 7597.0 164.071671 188277.0 171.056854 15930.0 173.072113 513757.0 175.051437 33476.0 180.030167 63337.0 189.067474 74849.0 190.038391 27785.0 190.074814 245622.0 191.082733 7904804.0 195.055145 11606.0 199.134811 7415.0 201.067474 39113.0 203.046875 9856.0 206.898148 6807.0 216.05426 12287.0 217.061691 186632.0 218.07048 32228.0 219.077591 2789310.0 245.056824 4807578.0 262.059662 42074.0 263.067444 3639229.0 301.203522 8929.0 303.407898 7847.0 357.217865 9235.0 373.214264 32945.0 401.208282 2115078.0 445.198242 132099.0 547.26709 181089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121690 PEPMASS=547.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121690 SCANS=19255 50.63549 3595.0 52.894058 3520.0 64.018799 3860.0 85.699211 3413.0 92.398216 5198.0 94.029953 7377.0 100.040138 52668.0 101.060783 2044248.0 104.310532 4882.0 107.037628 83966.0 108.045486 1722849.0 117.045822 343484.0 118.029877 5762.0 118.676117 5566.0 123.032883 4120.0 130.053894 3983.0 130.066086 5242.0 132.032547 5975.0 133.040741 1185559.0 134.024796 8114.0 136.040344 172279.0 143.06076 10874.0 144.045654 7480.0 145.041214 6085.0 145.077011 59990.0 146.048874 6214.0 146.061264 23745.0 148.076584 4364.0 150.043671 5369.0 151.051132 16693.0 152.035446 8906.0 155.061661 22372.0 157.053482 14797.0 158.006958 5246.0 158.048233 30441.0 160.027634 4814.0 161.035583 920507.0 164.071655 73737.0 171.056961 4979.0 173.071945 203185.0 175.051422 7285.0 180.029953 23747.0 189.067108 29147.0 190.074539 78503.0 191.082581 2989377.0 199.135773 4054.0 201.067917 7481.0 203.045914 4387.0 207.823441 18411.0 216.054199 4668.0 217.061478 67823.0 218.069962 14901.0 219.077393 1112647.0 244.051086 4195.0 245.056564 1819039.0 262.059875 8216.0 262.717987 3625.0 263.067108 1310463.0 301.205109 4863.0 329.226074 3832.0 373.214111 6297.0 401.207886 756249.0 445.198059 54178.0 547.265442 63630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121691 PEPMASS=549.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121691 SCANS=19256 59.596149 2603.0 61.649818 2557.0 65.354897 2663.0 67.055054 2974.0 74.060402 10389.0 81.069923 2989.0 95.036591 5787.0 98.999336 2570.0 108.044518 3626.0 126.055031 6690.0 135.055542 10672.0 136.039276 260495.0 146.023788 20023.0 154.049728 31660.0 164.034027 33201.0 180.54213 2758.0 182.489822 2571.0 191.081451 42382.0 209.230667 10699.0 237.086426 131076.0 249.418533 2839.0 265.081573 159174.0 307.440399 2975.0 361.640991 3383.0 549.364563 6025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121692 PEPMASS=549.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121692 SCANS=19257 56.05011 2391.0 66.746841 2577.0 73.957588 2891.0 77.0942 2657.0 95.036873 3187.0 118.661713 3723.0 135.055344 3463.0 136.039368 110449.0 136.050446 5778.0 146.023605 5076.0 154.050156 16836.0 164.034531 12839.0 191.081329 20709.0 212.479874 2660.0 212.936752 4423.0 219.296951 3591.0 220.575378 2797.0 237.086792 65191.0 265.081909 74263.0 346.62381 2844.0 417.745087 2852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121693 PEPMASS=571.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121693 SCANS=19258 72.872009 3040.0 73.960869 2657.0 81.070137 4127.0 83.183723 2519.0 92.386909 4794.0 95.0858 3688.0 104.356461 3682.0 108.535393 2795.0 124.036522 3591.0 128.984207 2379.0 130.749588 3042.0 140.466476 2540.0 186.016113 186536.0 205.1194 5223.0 209.847183 6003.0 215.078857 15497.0 241.848877 3576.0 243.073761 731923.0 259.068146 25681.0 260.532776 3510.0 287.063507 232259.0 307.188141 68233.0 325.193115 3699.0 408.235565 89972.0 525.672424 3231.0 571.261292 184746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121694 PEPMASS=571.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Antipiricullin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC1C(=O)OC(C)C(N=C(O)c2cccc(N=CO)c2O)C(=O)OC(C)C1OC(=O)CC(C)C INCHI=InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 INCHIAUX=UIFFUZWRFRDZJC-SBOOETFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121694 SCANS=19259 56.540871 2648.0 56.760632 2567.0 59.737728 3461.0 64.879227 2903.0 73.940369 3760.0 81.07003 10286.0 92.363136 3263.0 95.08532 4578.0 119.136147 2826.0 124.03688 5824.0 125.293556 2769.0 136.038971 4065.0 186.015991 285090.0 205.119019 4229.0 215.078796 20860.0 243.073669 1131168.0 259.06842 41300.0 287.063385 368987.0 307.187195 93595.0 329.54361 4012.0 390.223877 3383.0 408.235016 139379.0 469.197235 4030.0 571.261658 295149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121695 PEPMASS=436.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)25-22-15(2)8-7-9-16(22)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BKOOEMQTIGXOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121695 SCANS=19260 51.185768 2399.0 56.87476 2803.0 59.013321 6166.0 69.468193 2943.0 79.678146 3026.0 79.780647 2757.0 92.050262 4878.0 93.135033 2860.0 100.077599 3354.0 115.055496 6516.0 116.050568 45547.0 120.08213 11176.0 128.050629 226221.0 130.066299 215762.0 131.037933 3580.0 132.04538 6815.0 142.029007 3445.0 142.066025 18823.0 143.061462 5611.0 144.045471 116703.0 144.081573 12147.0 144.645691 3220.0 146.060913 4719.0 156.045197 5592.0 156.069763 19502.0 157.053314 3396.0 157.076553 24883.0 158.048248 108089.0 158.061234 191680.0 160.040268 58363.0 167.061584 3012.0 172.040543 46064.0 174.055695 17948.0 176.071808 67559.0 183.092422 3859.0 184.040161 25974.0 195.093063 5024.0 197.108017 45501.0 199.12413 106924.0 200.721573 2863.0 201.103287 40013.0 202.050858 5105.0 213.103363 137423.0 215.118881 15859.0 229.098206 82738.0 243.114517 21017.0 245.093246 39563.0 269.093506 6344.0 275.104065 47391.0 305.130096 89621.0 375.031799 2779.0 390.182587 931323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121696 PEPMASS=392.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)25-22-15(2)8-7-9-16(22)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BKOOEMQTIGXOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121696 SCANS=19261 54.02972 2657.0 56.648312 2659.0 58.06559 4021.0 70.06546 21837.0 72.081123 5542.0 76.166771 2757.0 86.060318 44740.0 105.057617 5687.0 107.29966 2785.0 111.686783 2660.0 118.06514 7034.0 128.049438 187497.0 130.065125 632475.0 133.052216 36166.0 135.115982 3871.0 144.044312 72093.0 145.075653 6546.0 146.060013 309298.0 155.060211 4383.0 156.044327 39227.0 157.052063 4718.0 157.075806 34580.0 158.060028 340689.0 161.046722 6223.0 170.096283 4045.0 171.05603 3335.0 173.07045 50035.0 174.05484 6729.0 183.054733 4516.0 186.054749 46284.0 187.123245 12242.0 199.050369 12852.0 200.058533 3326.0 201.065994 47862.0 208.697891 6081.0 213.102615 6697.0 215.118195 39419.0 231.112579 630043.0 243.112549 487077.0 254.128723 3262.0 271.10733 1565654.0 280.859497 3315.0 284.139923 25675.0 392.192841 13004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121697 PEPMASS=390.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)25-22-15(2)8-7-9-16(22)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BKOOEMQTIGXOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121697 SCANS=19262 59.013409 35190.0 65.696083 3641.0 66.750664 4256.0 71.553658 3200.0 75.614159 4034.0 80.050323 5963.0 81.104073 3597.0 86.06073 15423.0 90.662071 3057.0 92.050468 40355.0 100.076553 31263.0 102.034714 4371.0 104.293953 4271.0 115.055229 36288.0 116.050537 243386.0 118.029617 3882.0 118.066902 3091.0 118.664703 4001.0 120.081703 59078.0 128.050522 1306663.0 129.058701 3462.0 130.066116 1125487.0 131.037323 8082.0 131.048981 3405.0 132.045288 39413.0 132.08226 3971.0 142.030151 14160.0 142.066086 60168.0 143.061157 28840.0 144.045303 598652.0 144.080933 37868.0 146.024582 27429.0 146.060959 54308.0 156.04631 36111.0 156.069077 90327.0 156.082611 5016.0 157.054947 25500.0 157.076813 99149.0 158.048218 390823.0 158.061234 801212.0 159.032806 5723.0 160.040192 386301.0 160.076279 7403.0 161.04866 4534.0 162.092484 3221.0 167.061691 18256.0 169.077286 19499.0 172.040253 263518.0 174.05571 89908.0 176.071548 235911.0 182.047821 23548.0 183.056213 14476.0 183.092773 31129.0 184.039841 74003.0 186.056168 5157.0 189.043381 4690.0 195.092056 33201.0 197.09111 3358.0 197.108261 137103.0 199.123871 581667.0 200.108765 5293.0 201.103073 330261.0 202.050644 29967.0 213.103104 374862.0 215.118576 77259.0 225.104019 14059.0 227.083145 7470.0 228.030548 3900.0 228.089767 7713.0 229.09787 436533.0 231.113708 34999.0 243.113708 276198.0 245.06929 4501.0 245.092926 365145.0 269.092529 40880.0 275.103729 391767.0 287.104584 20955.0 305.129547 929875.0 349.120758 7833.0 390.182495 975443.0 391.375549 3549.0 393.070282 3883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121698 PEPMASS=414.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)25-22-15(2)8-7-9-16(22)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BKOOEMQTIGXOIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121698 SCANS=19263 55.153561 2840.0 56.619911 3079.0 104.27787 3674.0 112.83139 2776.0 130.065933 3868.0 134.432358 3421.0 157.957596 2952.0 186.663956 2778.0 198.091141 3595.0 209.670853 2916.0 231.113846 5125.0 234.048416 3032.0 238.53772 2874.0 271.105316 3520.0 293.089722 5274.0 412.001129 5380.0 414.178162 4433625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121699 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121699 SCANS=19264 53.771141 125285.0 56.831989 112777.0 57.927521 105929.0 66.377373 102235.0 69.034363 1471881.0 71.049896 176233.0 90.336433 114111.0 104.279877 135855.0 114.751793 114768.0 132.369598 121544.0 208.171875 248236.0 208.189606 161884.0 297.222443 224181.0 309.223389 270881.0 311.239288 510041.0 317.285675 589496.0 325.217346 135739.0 325.254639 622084.0 327.269836 6075941.0 329.286469 1396170.0 341.249878 196038.0 343.264954 8311158.0 345.280334 14101541.0 347.296112 1874420.0 353.249786 159369.0 355.266052 2863342.0 363.291046 579897.0 365.307159 1588446.0 373.275269 614756.0 389.271027 758013.0 391.286285 96911088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121700 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121700 SCANS=19265 69.034309 1241839.0 71.049911 191186.0 74.472153 100753.0 92.425194 104656.0 118.707916 105350.0 140.849121 99988.0 209.059662 387310.0 220.545807 89985.0 309.221008 368440.0 311.23822 502531.0 315.267426 125303.0 317.284027 488810.0 325.252045 535998.0 327.269592 5742604.0 329.246368 158283.0 329.285828 1525458.0 341.248901 184517.0 343.216644 193373.0 343.264313 7848709.0 345.279968 13083362.0 347.295502 2044665.0 353.248016 180075.0 355.265106 3296635.0 363.292358 488194.0 365.305664 1557119.0 373.276398 370256.0 389.271179 961628.0 391.285828 88876952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121701 PEPMASS=785.593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121701 SCANS=19266 55.054871 348383.0 57.070469 25042.0 59.04974 27520.0 65.039017 26929.0 67.054871 1307207.0 69.070503 427146.0 70.342773 16469.0 71.049461 33310.0 73.185913 17541.0 74.926811 15402.0 79.054787 731821.0 81.070427 3031792.0 83.049629 108132.0 83.081039 27524.0 83.08609 604557.0 85.065239 284922.0 91.054733 583076.0 93.070343 1730828.0 95.049057 17926.0 95.085968 2727178.0 97.065376 118975.0 97.101357 108160.0 99.044434 278157.0 101.060028 294207.0 105.07019 1455307.0 107.085831 2296494.0 109.064774 115226.0 109.10144 1827989.0 111.081001 25511.0 115.075409 35167.0 117.070084 118001.0 119.085663 1647009.0 121.064758 35311.0 121.101349 1860011.0 123.080757 186906.0 123.116913 348427.0 127.075478 140020.0 131.085678 444082.0 133.101166 1644708.0 135.080643 172425.0 135.116791 1864936.0 137.095718 113044.0 137.132156 65650.0 138.131699 20300.0 139.075027 25846.0 141.091064 60937.0 143.085144 115355.0 145.101074 657890.0 147.080704 63611.0 147.116745 1606922.0 149.096222 261625.0 149.13237 1234468.0 151.111374 91192.0 153.090866 207362.0 155.085464 35620.0 157.101273 187213.0 159.11676 703270.0 160.124619 20587.0 161.096024 73137.0 161.132309 1388191.0 163.111923 211690.0 163.147858 563411.0 165.091156 73525.0 165.127808 21469.0 167.106415 219864.0 169.101181 159909.0 169.121994 35395.0 171.115997 170119.0 173.096146 29664.0 173.132339 472107.0 175.111862 128383.0 175.148026 870424.0 177.12738 306520.0 177.163437 160732.0 179.106842 78959.0 181.121887 238094.0 183.117325 135548.0 183.132828 16270.0 185.132507 189018.0 187.111435 26564.0 187.147934 633638.0 189.12706 96343.0 189.163528 526245.0 191.107819 24948.0 191.143005 98909.0 191.180191 19081.0 193.121964 146220.0 195.137726 480145.0 197.131989 95457.0 199.148117 132553.0 201.126831 39612.0 201.163452 645952.0 203.143829 118701.0 203.179047 284367.0 207.137604 187409.0 208.830429 74872.0 209.153366 89138.0 211.148041 317940.0 213.163834 119551.0 215.142227 39300.0 215.179153 1156379.0 217.158417 40134.0 217.195358 117627.0 221.153229 318281.0 223.146912 23574.0 223.170212 20478.0 225.163666 150726.0 227.179565 110461.0 229.158813 161166.0 229.194702 445468.0 233.153458 36399.0 235.168961 169175.0 237.162872 26463.0 237.185974 18881.0 239.178711 63274.0 241.19458 75774.0 243.174774 78764.0 243.210342 447751.0 247.168625 438340.0 249.18544 142559.0 251.179031 25082.0 257.192749 28438.0 257.225555 25227.0 261.184692 357502.0 263.200867 95585.0 265.194489 66032.0 275.200043 224816.0 279.21109 25840.0 283.206024 26231.0 287.199829 84724.0 289.21524 31194.0 295.240845 27528.0 297.256714 70603.0 301.216553 127267.0 315.231232 35348.0 321.257172 505912.0 339.267639 1710635.0 356.175415 18598.0 357.278168 15243465.0 375.288666 775156.0 417.891785 21284.0 486.525482 19402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121702 PEPMASS=783.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121702 SCANS=19267 60.62558 5346.0 70.518356 5383.0 73.942513 5284.0 84.873352 4815.0 122.399567 5102.0 137.856979 6215.0 157.949219 6708.0 373.221405 6338.0 373.275208 197001.0 389.268585 9638.0 391.286194 15332633.0 392.290283 27145.0 409.296509 974737.0 783.578064 140709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121703 PEPMASS=785.593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121703 SCANS=19268 55.01852 8506.0 55.05492 174052.0 57.070599 12276.0 59.04985 18015.0 65.03936 21388.0 67.054863 747594.0 69.070503 271832.0 71.049911 16292.0 79.054802 454061.0 81.070442 1778738.0 82.437973 10244.0 83.04998 75397.0 83.080757 17634.0 83.086052 339090.0 85.065323 133549.0 91.054626 341241.0 93.070343 1047056.0 95.04998 11420.0 95.085953 1595024.0 97.065483 71011.0 97.071823 9938.0 97.101624 73791.0 99.044479 151272.0 99.080704 18286.0 101.060066 193767.0 105.070183 900776.0 107.085808 1348337.0 109.065132 72004.0 109.101433 1034024.0 111.080856 45297.0 111.117683 10075.0 115.075661 21611.0 117.070061 49654.0 119.085663 991297.0 121.065102 32758.0 121.101318 1082333.0 123.080254 80977.0 123.116943 190209.0 125.09642 8342.0 127.075172 72500.0 128.634674 8920.0 129.069962 15605.0 131.085464 232761.0 133.06366 12992.0 133.101196 1013943.0 135.080185 108611.0 135.116776 1067149.0 137.096024 67554.0 137.132065 35919.0 139.075394 22002.0 141.091019 36851.0 143.085541 68519.0 145.101013 364668.0 147.080292 51728.0 147.116699 991607.0 149.096024 169813.0 149.13237 692655.0 151.049637 11397.0 151.111877 44393.0 153.09079 106877.0 155.085327 56667.0 155.107239 13232.0 157.100998 119880.0 159.116684 424682.0 161.096161 47800.0 161.13237 787906.0 163.111832 114496.0 163.147827 310384.0 165.091217 56097.0 165.127823 16478.0 167.106308 121277.0 169.101257 86627.0 169.12178 16199.0 171.11615 93267.0 173.095718 34929.0 173.132385 265732.0 175.111786 78880.0 175.147888 544825.0 177.091568 12037.0 177.126968 156525.0 177.163483 114611.0 179.105072 30985.0 181.121704 143811.0 183.117111 105137.0 185.132553 133756.0 187.111069 52334.0 187.147705 327361.0 189.127609 61078.0 189.163422 283761.0 191.106659 20310.0 191.143005 44101.0 193.122696 84675.0 195.137558 278222.0 196.124039 21189.0 197.132385 64226.0 199.14798 79820.0 201.128662 14908.0 201.163315 373430.0 201.183655 17185.0 203.144119 81374.0 203.179321 167094.0 205.157776 9039.0 207.138031 104281.0 207.816238 12351.0 209.13237 14210.0 209.153564 45743.0 209.615555 37291.0 211.14801 201451.0 213.163498 70643.0 215.143677 17525.0 215.179214 653386.0 217.15947 17903.0 217.195206 70409.0 219.138885 14314.0 219.172607 9463.0 221.153366 213525.0 223.170105 14426.0 225.164078 109069.0 227.179886 44041.0 229.157883 117730.0 229.194702 245762.0 231.174713 17673.0 233.153381 42537.0 235.168396 95265.0 237.162552 12148.0 237.186035 15743.0 239.17926 61116.0 241.195419 56838.0 243.174759 46513.0 243.210373 254325.0 247.168884 332208.0 249.18399 70622.0 251.179214 9386.0 257.190948 13880.0 257.227478 12625.0 261.184662 201360.0 263.200592 40005.0 265.194672 22356.0 275.200623 157771.0 279.209991 21664.0 281.225067 11758.0 287.199249 45570.0 289.215179 13844.0 295.241364 18242.0 297.221863 15449.0 297.258667 37860.0 301.215302 91432.0 311.274078 13210.0 321.256683 307461.0 339.26767 1120956.0 357.278137 9481386.0 375.288483 432327.0 460.273804 10225.0 462.616608 10207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121704 PEPMASS=427.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121704 SCANS=19269 59.008282 12384.0 62.42337 9899.0 66.252678 12556.0 67.663017 11985.0 74.552422 10410.0 83.673988 10282.0 104.27552 12052.0 152.850983 11072.0 177.195587 11022.0 276.186951 12721.0 301.794586 14118.0 345.28067 14554.0 391.285645 286744.0 427.263763 81438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121705 PEPMASS=427.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121705 SCANS=19270 74.597099 7852.0 82.439728 10538.0 85.572937 9064.0 93.22348 9703.0 136.277802 10044.0 147.475052 9378.0 152.459274 7397.0 196.340057 8899.0 345.278473 12748.0 391.285248 181303.0 427.263489 46977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121706 PEPMASS=375.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121706 SCANS=19271 55.054951 56309.0 59.674709 7069.0 67.054863 130552.0 69.070534 44461.0 76.256477 7143.0 79.054703 77139.0 81.070473 276970.0 82.384941 8082.0 83.086037 67201.0 85.065239 31894.0 91.054482 65624.0 92.359413 8148.0 93.07032 188273.0 95.08596 226619.0 96.735992 7212.0 97.065018 11014.0 99.044281 9108.0 101.060463 12071.0 105.070183 157793.0 107.085831 199532.0 109.101486 159709.0 119.020218 9148.0 119.085838 150751.0 121.101257 145662.0 123.080452 11778.0 123.117012 31873.0 131.085541 53778.0 133.101273 144675.0 135.079727 7630.0 135.116776 131365.0 136.185989 10876.0 143.038666 7033.0 143.085739 14651.0 144.652939 9386.0 145.100906 89494.0 147.116821 197204.0 149.096771 7815.0 149.132385 78708.0 155.085159 9833.0 157.101349 30086.0 159.116852 64691.0 161.132172 108872.0 162.384201 6629.0 163.11261 11678.0 163.147964 38969.0 169.100891 14144.0 171.116638 13180.0 173.132507 39341.0 175.147812 56574.0 181.121552 7325.0 183.117981 9767.0 185.132599 15300.0 187.147659 17426.0 189.163467 31255.0 193.122757 30392.0 195.136703 15599.0 199.147964 14531.0 201.162704 59703.0 203.179062 27559.0 207.1371 14039.0 211.148102 35897.0 213.164413 9400.0 215.179108 53002.0 220.527237 8347.0 221.153809 26929.0 229.157852 11375.0 229.197113 7957.0 235.169098 13093.0 243.209961 14529.0 247.168076 41833.0 261.184448 29568.0 275.2005 17820.0 301.218536 8343.0 311.272491 107546.0 316.950348 8178.0 321.256744 75756.0 339.223816 15627.0 339.268005 373851.0 357.278168 603813.0 375.288513 130097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121707 PEPMASS=375.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DEOXYCHOLIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 INCHIAUX=KXGVEGMKQFWNSR-LLQZFEROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121707 SCANS=19272 55.054852 46936.0 67.054893 101326.0 69.070473 33688.0 73.981087 6795.0 79.054893 56499.0 80.721474 4782.0 81.070457 187679.0 83.08606 39267.0 85.065224 24588.0 91.054718 43999.0 93.070374 109144.0 95.08596 152621.0 97.065117 10225.0 99.044487 8309.0 101.060257 7380.0 104.323997 4939.0 105.07019 110108.0 107.085739 126892.0 109.101379 106471.0 117.069847 7226.0 119.085648 101872.0 121.101387 102074.0 123.080544 7841.0 123.116692 21751.0 131.085495 35329.0 133.101334 93218.0 135.116745 95798.0 143.085419 10753.0 145.10112 74460.0 147.116776 153603.0 149.132568 59506.0 151.182205 5086.0 157.100876 11023.0 159.116379 46323.0 161.132507 72393.0 163.112183 5830.0 163.147949 34653.0 169.101898 8585.0 171.116226 11130.0 173.13237 29664.0 175.14798 35003.0 176.662277 5155.0 181.122025 10453.0 183.115326 6137.0 185.13205 10978.0 187.147781 32156.0 189.163956 20000.0 193.121674 25867.0 193.42485 5415.0 195.136856 8288.0 199.147552 8685.0 201.163208 55269.0 203.179443 23055.0 207.137833 6013.0 209.153839 5180.0 211.147934 28493.0 213.163849 6724.0 215.179245 36186.0 221.153183 10486.0 222.36644 4572.0 225.163834 7344.0 229.158661 9731.0 229.194458 8513.0 235.169769 9802.0 243.209839 20267.0 247.169525 8916.0 249.181885 5762.0 261.184631 27599.0 275.200195 11321.0 311.272095 76394.0 321.256836 58547.0 324.19162 5492.0 339.26767 269940.0 357.278229 512054.0 375.288391 73661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121708 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Caffeicacid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121708 SCANS=19273 60.546589 42470.0 89.039528 71983.0 90.397133 37008.0 91.05529 94788.0 93.034157 40019.0 94.88932 36961.0 106.042198 57464.0 107.050232 491286.0 117.034462 209381.0 119.431107 37567.0 125.096191 42254.0 130.071045 37464.0 134.037292 2164188.0 135.045166 29291906.0 179.035004 5464448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121709 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Caffeicacid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121709 SCANS=19274 52.351151 17582.0 53.039379 110263.0 56.774059 14274.0 63.023651 30219.0 65.039108 17298.0 69.354591 15872.0 79.05484 463753.0 89.039146 2878840.0 91.05455 20542.0 95.049362 78855.0 100.922287 17495.0 107.049568 618605.0 117.033783 2706126.0 135.044144 4134409.0 144.321259 16604.0 144.725983 16867.0 145.028412 1658474.0 145.038177 67588.0 157.975876 18280.0 163.038971 3896479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121710 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Caffeicacid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121710 SCANS=19275 51.409809 14184.0 72.519661 13753.0 79.054878 222979.0 89.039108 975160.0 91.054657 88561.0 92.383713 14091.0 93.033882 19754.0 107.049583 412447.0 111.04435 54798.0 117.033783 1416632.0 131.660019 15599.0 135.044113 2648719.0 135.809128 13946.0 138.582275 14444.0 139.038269 34485.0 144.965775 15814.0 145.015167 29758.0 145.028381 1494267.0 163.039001 6597401.0 181.049881 70424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121711 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Caffeicacid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121711 SCANS=19276 63.144329 2386.0 68.434792 2432.0 72.14077 2120.0 78.219009 2563.0 80.084511 1981.0 92.387779 2764.0 104.299622 2374.0 108.64991 2225.0 135.04512 42343.0 179.034775 28058.0 226.276703 2696.0 328.713837 2376.0 349.232361 2605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121712 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121712 SCANS=19277 53.771141 125285.0 56.831989 112777.0 57.927521 105929.0 66.377373 102235.0 69.034363 1471881.0 71.049896 176233.0 90.336433 114111.0 104.279877 135855.0 114.751793 114768.0 132.369598 121544.0 208.171875 248236.0 208.189606 161884.0 297.222443 224181.0 309.223389 270881.0 311.239288 510041.0 317.285675 589496.0 325.217346 135739.0 325.254639 622084.0 327.269836 6075941.0 329.286469 1396170.0 341.249878 196038.0 343.264954 8311158.0 345.280334 14101541.0 347.296112 1874420.0 353.249786 159369.0 355.266052 2863342.0 363.291046 579897.0 365.307159 1588446.0 373.275269 614756.0 389.271027 758013.0 391.286285 96911088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121713 PEPMASS=391.285 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121713 SCANS=19278 50.154202 9066.0 57.03418 74657.0 58.18111 7878.0 58.405899 9915.0 59.63525 8273.0 60.556831 7912.0 69.03437 608100.0 69.038643 22347.0 71.050049 109777.0 78.854889 8375.0 82.419487 9655.0 97.066223 10974.0 101.893631 10418.0 109.065918 54841.0 111.081917 13052.0 111.740059 10368.0 116.703506 8538.0 120.960747 9595.0 123.081337 58405.0 125.097519 19754.0 136.244492 10893.0 151.284546 9785.0 158.011765 10409.0 158.025146 10037.0 205.159439 24024.0 208.570282 46544.0 233.189911 11594.0 247.17012 14077.0 259.172516 17352.0 259.20697 51267.0 261.187805 19746.0 271.208282 13042.0 273.219147 13128.0 283.205688 23027.0 287.202148 19061.0 287.237915 20843.0 289.255157 17796.0 295.206238 22216.0 297.220032 120130.0 299.237915 17967.0 303.269562 13350.0 303.42691 20191.0 309.222168 194754.0 311.237915 219628.0 313.254669 36492.0 315.231232 34509.0 315.270966 59209.0 317.249054 31863.0 317.285461 194115.0 319.301575 15691.0 323.238037 42663.0 325.216431 69676.0 325.254242 275077.0 327.269592 2466288.0 329.247498 59990.0 329.285645 568720.0 331.263885 12141.0 339.235779 16314.0 341.249878 106650.0 343.264465 3732884.0 345.279938 5651772.0 347.295746 947994.0 351.818542 12431.0 353.245453 95545.0 355.264435 1515682.0 359.259277 43767.0 363.290649 137720.0 365.305969 614693.0 371.262543 39456.0 373.275146 262176.0 389.269531 332958.0 391.285736 39422116.0 409.299561 92496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121714 PEPMASS=437.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121714 SCANS=19279 65.079483 2318.0 73.975151 3274.0 89.550407 2776.0 92.405319 3681.0 104.599892 2402.0 111.990623 3233.0 114.610626 2518.0 164.927017 10851.0 174.957001 3096.0 227.250626 2921.0 232.914062 3002.0 244.606415 2639.0 373.275757 11538.0 391.286163 974099.0 409.296143 43395.0 861.852112 2794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121715 PEPMASS=785.593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121715 SCANS=19280 55.054871 348383.0 57.070469 25042.0 59.04974 27520.0 65.039017 26929.0 67.054871 1307207.0 69.070503 427146.0 70.342773 16469.0 71.049461 33310.0 73.185913 17541.0 74.926811 15402.0 79.054787 731821.0 81.070427 3031792.0 83.049629 108132.0 83.081039 27524.0 83.08609 604557.0 85.065239 284922.0 91.054733 583076.0 93.070343 1730828.0 95.049057 17926.0 95.085968 2727178.0 97.065376 118975.0 97.101357 108160.0 99.044434 278157.0 101.060028 294207.0 105.07019 1455307.0 107.085831 2296494.0 109.064774 115226.0 109.10144 1827989.0 111.081001 25511.0 115.075409 35167.0 117.070084 118001.0 119.085663 1647009.0 121.064758 35311.0 121.101349 1860011.0 123.080757 186906.0 123.116913 348427.0 127.075478 140020.0 131.085678 444082.0 133.101166 1644708.0 135.080643 172425.0 135.116791 1864936.0 137.095718 113044.0 137.132156 65650.0 138.131699 20300.0 139.075027 25846.0 141.091064 60937.0 143.085144 115355.0 145.101074 657890.0 147.080704 63611.0 147.116745 1606922.0 149.096222 261625.0 149.13237 1234468.0 151.111374 91192.0 153.090866 207362.0 155.085464 35620.0 157.101273 187213.0 159.11676 703270.0 160.124619 20587.0 161.096024 73137.0 161.132309 1388191.0 163.111923 211690.0 163.147858 563411.0 165.091156 73525.0 165.127808 21469.0 167.106415 219864.0 169.101181 159909.0 169.121994 35395.0 171.115997 170119.0 173.096146 29664.0 173.132339 472107.0 175.111862 128383.0 175.148026 870424.0 177.12738 306520.0 177.163437 160732.0 179.106842 78959.0 181.121887 238094.0 183.117325 135548.0 183.132828 16270.0 185.132507 189018.0 187.111435 26564.0 187.147934 633638.0 189.12706 96343.0 189.163528 526245.0 191.107819 24948.0 191.143005 98909.0 191.180191 19081.0 193.121964 146220.0 195.137726 480145.0 197.131989 95457.0 199.148117 132553.0 201.126831 39612.0 201.163452 645952.0 203.143829 118701.0 203.179047 284367.0 207.137604 187409.0 208.830429 74872.0 209.153366 89138.0 211.148041 317940.0 213.163834 119551.0 215.142227 39300.0 215.179153 1156379.0 217.158417 40134.0 217.195358 117627.0 221.153229 318281.0 223.146912 23574.0 223.170212 20478.0 225.163666 150726.0 227.179565 110461.0 229.158813 161166.0 229.194702 445468.0 233.153458 36399.0 235.168961 169175.0 237.162872 26463.0 237.185974 18881.0 239.178711 63274.0 241.19458 75774.0 243.174774 78764.0 243.210342 447751.0 247.168625 438340.0 249.18544 142559.0 251.179031 25082.0 257.192749 28438.0 257.225555 25227.0 261.184692 357502.0 263.200867 95585.0 265.194489 66032.0 275.200043 224816.0 279.21109 25840.0 283.206024 26231.0 287.199829 84724.0 289.21524 31194.0 295.240845 27528.0 297.256714 70603.0 301.216553 127267.0 315.231232 35348.0 321.257172 505912.0 339.267639 1710635.0 356.175415 18598.0 357.278168 15243465.0 375.288666 775156.0 417.891785 21284.0 486.525482 19402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121716 PEPMASS=783.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121716 SCANS=19281 60.62558 5346.0 70.518356 5383.0 73.942513 5284.0 84.873352 4815.0 122.399567 5102.0 137.856979 6215.0 157.949219 6708.0 373.221405 6338.0 373.275208 197001.0 389.268585 9638.0 391.286194 15332633.0 392.290283 27145.0 409.296509 974737.0 783.578064 140709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121717 PEPMASS=783.578 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121717 SCANS=19282 75.191544 3650.0 92.411469 3746.0 118.698463 3754.0 123.350357 3433.0 140.884781 3417.0 203.849213 3768.0 303.414246 15999.0 354.760162 5684.0 373.276001 68615.0 391.286163 6062808.0 409.296265 290558.0 783.579346 65333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121718 PEPMASS=375.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121718 SCANS=19283 55.054951 56309.0 59.674709 7069.0 67.054863 130552.0 69.070534 44461.0 76.256477 7143.0 79.054703 77139.0 81.070473 276970.0 82.384941 8082.0 83.086037 67201.0 85.065239 31894.0 91.054482 65624.0 92.359413 8148.0 93.07032 188273.0 95.08596 226619.0 96.735992 7212.0 97.065018 11014.0 99.044281 9108.0 101.060463 12071.0 105.070183 157793.0 107.085831 199532.0 109.101486 159709.0 119.020218 9148.0 119.085838 150751.0 121.101257 145662.0 123.080452 11778.0 123.117012 31873.0 131.085541 53778.0 133.101273 144675.0 135.079727 7630.0 135.116776 131365.0 136.185989 10876.0 143.038666 7033.0 143.085739 14651.0 144.652939 9386.0 145.100906 89494.0 147.116821 197204.0 149.096771 7815.0 149.132385 78708.0 155.085159 9833.0 157.101349 30086.0 159.116852 64691.0 161.132172 108872.0 162.384201 6629.0 163.11261 11678.0 163.147964 38969.0 169.100891 14144.0 171.116638 13180.0 173.132507 39341.0 175.147812 56574.0 181.121552 7325.0 183.117981 9767.0 185.132599 15300.0 187.147659 17426.0 189.163467 31255.0 193.122757 30392.0 195.136703 15599.0 199.147964 14531.0 201.162704 59703.0 203.179062 27559.0 207.1371 14039.0 211.148102 35897.0 213.164413 9400.0 215.179108 53002.0 220.527237 8347.0 221.153809 26929.0 229.157852 11375.0 229.197113 7957.0 235.169098 13093.0 243.209961 14529.0 247.168076 41833.0 261.184448 29568.0 275.2005 17820.0 301.218536 8343.0 311.272491 107546.0 316.950348 8178.0 321.256744 75756.0 339.223816 15627.0 339.268005 373851.0 357.278168 603813.0 375.288513 130097.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121719 PEPMASS=375.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121719 SCANS=19284 55.054741 21775.0 55.057201 2691.0 67.054497 26962.0 69.070061 17213.0 71.355324 2335.0 79.054413 21716.0 81.070061 72277.0 83.048897 3036.0 83.085709 17717.0 85.064743 3082.0 91.054253 18891.0 92.382698 2973.0 93.069923 57942.0 95.085533 69046.0 97.100273 2728.0 99.043739 5436.0 101.05938 5468.0 104.993217 2332.0 105.069687 47115.0 107.085274 57775.0 109.065308 3308.0 109.101158 29038.0 119.085373 44584.0 121.101082 55563.0 123.116386 3991.0 131.085312 4525.0 133.10112 52471.0 135.079544 2881.0 135.105438 3531.0 135.116638 59840.0 145.100739 13962.0 147.116608 65203.0 149.132477 62986.0 157.101257 3451.0 159.116486 17971.0 161.132477 38262.0 163.11116 5830.0 163.147842 5808.0 171.115646 3162.0 173.132416 6038.0 175.111694 3413.0 175.147873 31844.0 177.126434 10101.0 177.162979 2876.0 181.120895 9759.0 187.147049 3248.0 189.163651 5987.0 193.12056 4267.0 195.137482 13686.0 201.162979 10137.0 203.175873 2794.0 207.137054 27057.0 209.15239 5932.0 211.144821 2632.0 212.096069 4934.0 215.178314 5856.0 217.193848 3097.0 229.193909 4785.0 247.169052 5634.0 261.183594 2486.0 275.200958 5519.0 321.257538 4507.0 337.996429 2490.0 339.266235 22727.0 357.278137 248770.0 375.290039 31827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121720 PEPMASS=785.593 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=chenodeoxycholic acid CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 INCHIAUX=RUDATBOHQWOJDD-BSWAIDMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121720 SCANS=19285 55.054668 66800.0 55.31675 3900.0 57.74432 4125.0 59.049351 4104.0 60.287819 3655.0 61.59586 4048.0 66.9888 4457.0 67.050751 5353.0 67.054558 118097.0 69.070251 42507.0 79.054413 74810.0 81.070068 285037.0 83.049332 5231.0 83.080437 5522.0 83.08567 98723.0 85.06488 29690.0 91.054321 64857.0 91.091904 3796.0 93.063583 4753.0 93.069946 179573.0 95.085541 260770.0 95.467697 3692.0 97.064651 5395.0 97.100731 9203.0 99.044113 37865.0 99.080017 4831.0 101.059647 36028.0 105.069778 132012.0 107.085373 192201.0 109.064667 9673.0 109.101028 136957.0 111.080566 4211.0 117.06955 9062.0 119.076302 6967.0 119.085373 151634.0 121.064774 4414.0 121.101082 193570.0 123.079681 8800.0 123.116379 18574.0 127.075302 6030.0 131.085449 38028.0 133.101059 176414.0 134.043823 3896.0 135.080246 20378.0 135.116623 235249.0 137.095993 4710.0 139.219559 4175.0 143.084732 5634.0 145.101105 60271.0 147.08075 5418.0 147.103867 7249.0 147.116608 172401.0 149.095337 7523.0 149.13237 110211.0 153.090652 5426.0 157.100723 6964.0 159.116486 73469.0 161.132248 154737.0 163.111252 25483.0 163.147903 50293.0 167.106155 8883.0 171.115753 7816.0 173.133255 32509.0 175.110916 8855.0 175.147781 91207.0 177.126862 35155.0 177.162842 8163.0 179.105759 4975.0 181.122528 35481.0 185.13179 5380.0 187.147903 49224.0 189.12619 6264.0 189.163391 46000.0 191.142288 5424.0 193.12178 19555.0 195.137421 48624.0 199.148178 6776.0 201.162994 71382.0 203.144318 4644.0 203.179382 27702.0 207.137604 24008.0 211.147507 7198.0 213.163727 5186.0 215.178955 89084.0 217.194427 5548.0 221.152679 22800.0 229.158218 6054.0 229.195282 35077.0 233.151001 4359.0 241.193939 5266.0 243.210327 30808.0 247.168823 26330.0 257.225159 21753.0 261.18396 9341.0 275.199677 26420.0 289.216125 5606.0 297.258148 6217.0 301.21936 4511.0 321.258392 26963.0 339.266998 77066.0 357.277985 1568670.0 375.287842 33459.0 436.741882 4421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121721 PEPMASS=303.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-iodophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1I INCHI=InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=CORFWQGVBFFZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121721 SCANS=19286 50.987831 2441.0 51.221142 2704.0 54.760639 2118.0 59.41481 2311.0 73.068367 2061.0 75.717613 2077.0 82.40168 2464.0 92.822372 2379.0 103.920197 3354.0 126.90509 1327661.0 210.049423 4585.0 303.947388 132167.0 303.986176 4697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121722 PEPMASS=305.962 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-iodophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1I INCHI=InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=CORFWQGVBFFZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121722 SCANS=19287 50.015629 43676.0 51.023418 37894.0 52.031269 119843.0 52.518101 2739.0 52.747978 2787.0 53.002911 3871.0 53.03912 10848.0 54.047031 6137.0 55.018311 48212.0 58.806519 2736.0 64.031036 30766.0 66.046822 4235.0 76.031013 46585.0 76.035332 3043.0 79.018097 25647.0 80.025993 24531.0 81.033752 110070.0 81.039299 4132.0 84.960121 4010.0 91.017792 6603.0 92.025772 32594.0 92.036728 5885.0 94.041397 1239937.0 94.143356 2789.0 98.036232 30682.0 102.480652 2692.0 107.01281 6186.0 112.015518 4314.0 126.479912 3086.0 159.830368 2673.0 172.301407 2767.0 173.955276 2742.0 202.935226 16390.0 215.469269 3671.0 217.921753 11722.0 220.946243 42295.0 230.929718 4236336.0 243.959229 2968.0 282.727722 3027.0 287.950195 4267.0 305.961517 57054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121723 PEPMASS=327.944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-iodophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1I INCHI=InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=CORFWQGVBFFZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121723 SCANS=19288 55.934921 2358.0 60.758919 2016.0 62.475128 2057.0 70.222794 2425.0 74.990601 2090.0 98.984177 2883.0 100.441803 2144.0 119.179138 2375.0 155.96611 2277.0 282.03949 2187.0 327.943695 198670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121724 PEPMASS=608.902 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-iodophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1I INCHI=InChI=1S/C9H8INO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=CORFWQGVBFFZHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121724 SCANS=19289 60.361118 2356.0 73.037613 2730.0 75.144592 2794.0 102.578743 2819.0 108.219879 3183.0 126.905029 490392.0 167.385529 3257.0 203.607651 3344.0 303.947632 199021.0 385.215576 3023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121725 PEPMASS=367.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=KTBPKSAJRKGYLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121725 SCANS=19290 52.988312 4058.0 57.013828 40359.0 59.02964 20223.0 59.04958 5266.0 61.641331 3400.0 62.01585 3684.0 63.02335 19560.0 66.739014 4506.0 75.697212 4216.0 83.029297 558429.0 84.98555 4598.0 85.723709 3622.0 89.038452 49483.0 91.054039 4586.0 92.371353 4467.0 107.02887 5192.0 108.748619 9271.0 109.044693 12743198.0 109.342346 16035.0 136.200165 5098.0 139.991577 6787.0 150.071045 138372.0 151.092941 4511.0 154.101898 5212.0 167.002182 16968.0 179.085052 8456.0 184.067764 6169.0 199.091873 5247.0 200.081329 19188.0 211.78241 4403.0 212.081848 20715.0 214.045822 4491.0 225.076324 4754.0 238.083282 4135.0 239.038956 18841.0 244.05394 6558.0 256.041351 9171.0 257.048462 2480063.0 258.056183 316888.0 271.064423 15599.0 295.070953 8079.0 313.386841 4355.0 367.101288 5814332.0 368.936401 4408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121726 PEPMASS=389.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=KTBPKSAJRKGYLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121726 SCANS=19291 50.891998 2406.0 57.446079 2208.0 60.596409 2748.0 64.658417 2513.0 75.779922 2534.0 92.370552 3393.0 94.560837 2501.0 106.05751 2379.0 107.616364 2611.0 109.044762 27997.0 117.661537 2395.0 225.821533 2901.0 279.030487 77879.0 280.038605 97422.0 292.536957 2495.0 357.100861 2890.0 359.138367 2612.0 389.083435 2228429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121727 PEPMASS=365.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(3-fluorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15FN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=KTBPKSAJRKGYLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121727 SCANS=19292 55.71207 2617.0 56.891441 2609.0 57.975239 207733.0 65.01413 42400.0 65.998337 21818.0 66.749901 2422.0 68.995338 3724.0 82.405907 3486.0 90.672546 3238.0 92.025162 21061.0 112.985298 2825.0 118.664459 3097.0 126.970642 2733.0 155.061478 264450.0 156.056732 49802.0 157.979477 3054.0 197.059433 154199.0 198.067139 36710.0 212.026978 3904.0 223.062073 10288.0 225.078186 213702.0 228.023788 73745.0 255.034637 574375.0 256.04245 1010288.0 266.984344 3388.0 278.984497 3536.0 322.082703 4628.0 344.977875 2957.0 365.087616 283500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121728 PEPMASS=391.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({4-[(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylsulfonyl)amino]phenyl}carbonylamino)a cetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 INCHI=InChI=1S/C17H16N2O7S/c20-16(21)10-18-17(22)11-1-3-12(4-2-11)19-27(23,24)13-5-6-14-15(9-13)26-8-7-25-14/h1-6,9,19H,7-8,10H2,(H,18,22)(H,20,21) INCHIAUX=DJVOMLNFYBVPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121728 SCANS=19293 55.418152 2882.0 58.074772 2732.0 58.89407 2810.0 59.60836 2913.0 59.77121 2659.0 59.963459 2776.0 62.405109 2609.0 63.962009 57215.0 67.018562 6637.0 72.950661 2575.0 74.024361 33788.0 79.957031 14467.0 87.042458 2704.0 91.018837 27999.0 92.050392 25360.0 95.01371 272005.0 97.029068 3083.0 100.004044 31352.0 104.306252 3013.0 107.037109 2998.0 109.029289 41627.0 111.00872 12390.0 117.045227 4374.0 118.029961 3451.0 123.008636 55303.0 124.016548 3818.0 125.827568 2799.0 130.067245 2792.0 135.03331 7488.0 135.045029 189630.0 137.023621 5503.0 139.003372 5017.0 142.066025 179505.0 145.038864 3060.0 146.061295 3721.0 147.056229 97570.0 148.064194 40068.0 149.071762 55235.0 150.032043 63825.0 151.039841 5628.0 154.066269 15079.0 156.045456 18019.0 170.060974 80453.0 173.072403 4918.0 175.050888 12891.0 179.033203 3303.0 181.077682 3299.0 185.426727 3285.0 196.077698 4222.0 197.047897 4577.0 198.035156 4724.0 198.055771 166683.0 199.006775 327930.0 199.087479 114247.0 209.071487 6642.0 211.087738 5626.0 212.073318 4567.0 213.066757 11555.0 223.051056 4504.0 225.066177 4653.0 227.082336 331368.0 228.067825 4592.0 237.066376 33916.0 241.062302 5862.0 253.061829 13129.0 253.098129 15569.0 254.069473 5421.0 255.07724 412436.0 260.03775 4485.0 262.018555 6575.0 290.048889 118497.0 315.04306 17122.0 317.061066 11866.0 319.04007 5756.0 329.060272 24129.0 333.055237 10843.0 347.070312 233109.0 391.060333 1166142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121729 PEPMASS=393.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-[(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylsulfonyl)amino]phenyl}carbonylamino)a cetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 INCHI=InChI=1S/C17H16N2O7S/c20-16(21)10-18-17(22)11-1-3-12(4-2-11)19-27(23,24)13-5-6-14-15(9-13)26-8-7-25-14/h1-6,9,19H,7-8,10H2,(H,18,22)(H,20,21) INCHIAUX=DJVOMLNFYBVPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121729 SCANS=19294 51.02359 3444.0 53.002689 20906.0 53.03899 7048.0 55.0182 35299.0 55.054611 20870.0 63.02322 3841.0 65.038933 24436.0 67.01815 79397.0 67.054527 12802.0 68.997414 272252.0 69.033768 215146.0 71.013031 20188.0 73.02861 6943.0 79.017998 6785.0 79.054283 28593.0 82.004799 3691.0 83.012733 17351.0 83.049332 26565.0 90.033813 35568.0 91.041382 4506.0 95.012718 161417.0 105.033234 24421.0 107.012558 513531.0 109.850037 3548.0 111.007477 6471.0 111.043877 7132.0 113.023117 170300.0 118.028633 75969.0 119.0364 89595.0 120.044197 32427.0 121.028259 20890.0 123.007401 21348.0 125.022987 13504.0 135.032547 5317.0 135.043365 41301.0 138.031052 3975.0 139.038422 33776.0 151.038696 816969.0 153.054306 580998.0 163.049881 1769642.0 164.046738 6151.0 170.058868 4491.0 177.065094 5265.0 181.990158 169544.0 183.010803 111698.0 199.005569 877790.0 226.083908 3987.0 318.042114 3297011.0 332.715637 3343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121730 PEPMASS=783.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({4-[(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylsulfonyl)amino]phenyl}carbonylamino)a cetic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 INCHI=InChI=1S/C17H16N2O7S/c20-16(21)10-18-17(22)11-1-3-12(4-2-11)19-27(23,24)13-5-6-14-15(9-13)26-8-7-25-14/h1-6,9,19H,7-8,10H2,(H,18,22)(H,20,21) INCHIAUX=DJVOMLNFYBVPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121730 SCANS=19295 59.46249 3510.0 60.977501 3466.0 63.961929 38868.0 65.991348 3964.0 67.097794 3840.0 73.150253 3535.0 74.024307 42218.0 82.408249 4165.0 91.018517 8436.0 92.050217 23488.0 95.013672 262846.0 97.453941 3944.0 100.003777 21638.0 109.029373 22829.0 111.008667 5750.0 123.008347 24510.0 135.044998 107528.0 142.066101 131593.0 147.056229 80761.0 148.063995 47765.0 149.071991 49687.0 150.032135 65649.0 154.066223 8945.0 156.045563 19036.0 156.466461 4296.0 170.061142 58085.0 175.050735 7588.0 185.072449 4372.0 198.035217 5738.0 198.056076 225655.0 199.006989 267339.0 199.087906 129822.0 211.087921 14970.0 212.072205 5631.0 213.066864 9160.0 227.082443 348159.0 228.065796 7526.0 237.067017 32849.0 238.073883 4567.0 241.062454 8223.0 253.06189 21506.0 253.098434 15624.0 254.070862 5158.0 255.077484 734294.0 262.0177 7267.0 289.879364 3504.0 290.01297 5635.0 290.049316 160407.0 315.043671 26531.0 317.061157 28786.0 319.039093 21228.0 329.060089 43014.0 333.053864 16292.0 334.944794 3845.0 345.057373 6010.0 347.033752 4386.0 347.070526 189403.0 391.060608 1959310.0 478.317505 4085.0 486.518494 4447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121731 PEPMASS=785.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-[(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylsulfonyl)amino]phenyl}carbonylamino)a cetic acid CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1 INCHI=InChI=1S/C17H16N2O7S/c20-16(21)10-18-17(22)11-1-3-12(4-2-11)19-27(23,24)13-5-6-14-15(9-13)26-8-7-25-14/h1-6,9,19H,7-8,10H2,(H,18,22)(H,20,21) INCHIAUX=DJVOMLNFYBVPMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121731 SCANS=19296 55.01825 17818.0 55.05468 27879.0 60.38546 4025.0 65.038803 9038.0 66.27681 3917.0 67.018272 41820.0 68.997383 137580.0 69.029533 4912.0 69.033722 115944.0 71.012917 8603.0 79.017853 5847.0 79.054199 9894.0 79.907417 5065.0 82.139229 4161.0 83.049156 9589.0 85.146751 3991.0 90.033913 5539.0 95.012711 81287.0 104.286163 4214.0 105.033012 5036.0 107.012573 192196.0 111.007217 4828.0 113.023079 82287.0 118.028343 41482.0 119.036453 44533.0 120.04393 4601.0 121.027763 16834.0 123.007004 7681.0 125.022453 7662.0 135.044647 22676.0 136.210739 4425.0 139.038895 20109.0 144.987167 4992.0 151.038605 507569.0 153.054276 313215.0 153.065628 5761.0 163.049835 1013108.0 164.046783 6580.0 170.059601 4467.0 181.990158 198584.0 183.010956 83785.0 199.005539 1022583.0 210.347443 5139.0 226.085999 4819.0 287.465393 4356.0 318.042084 3201030.0 393.074158 116739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121732 PEPMASS=279.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydrotanshinone I CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1 INCHI=InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 INCHIAUX=HARGZZNYNSYSGJ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121732 SCANS=19297 55.018219 3525.0 64.501709 3864.0 81.033508 5348.0 91.054543 3996.0 104.290001 4540.0 109.028061 18893.0 115.054337 39419.0 117.069427 15134.0 119.012466 13478.0 141.069672 93290.0 145.064621 5544.0 149.023163 7004.0 152.061844 5850.0 153.069687 16016.0 155.033234 5520.0 155.085373 75844.0 157.982361 4135.0 159.080429 39557.0 165.06955 105766.0 166.077484 160622.0 166.091736 6119.0 167.085571 28874.0 169.064209 1039039.0 173.690521 3608.0 174.543381 3977.0 178.077423 19770.0 179.085083 142780.0 180.093018 56546.0 181.100708 205463.0 189.069305 154176.0 190.077286 1411514.0 191.084839 67813.0 192.092941 60711.0 193.063431 4066.0 193.10054 4552.0 194.072433 30485.0 195.080582 35773.0 195.115967 44993.0 197.058716 5586.0 202.077225 90263.0 203.085114 155290.0 204.092911 104769.0 205.1008 2746315.0 206.108292 5105.0 207.079559 14027.0 207.116592 13881.0 208.087387 48881.0 209.095642 432052.0 214.076553 18640.0 215.085175 191344.0 216.093048 6098.0 217.101364 6295.0 218.072144 616496.0 219.079773 52345.0 220.087799 15962.0 221.058456 16145.0 222.067413 35304.0 223.074966 173392.0 223.111176 31601.0 232.087952 51002.0 233.095566 2444438.0 234.103226 8187.0 235.074234 6727.0 236.081741 29764.0 237.090332 186711.0 243.091599 27957.0 245.059372 7007.0 246.066849 212406.0 247.0746 4337.0 249.054337 5958.0 251.069794 84350.0 251.106064 101036.0 260.083984 4371.0 261.090332 1297507.0 262.098083 33115.0 264.077972 101110.0 277.899506 4539.0 279.10083 5022760.0 288.492798 4042.0 303.914581 3626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121733 PEPMASS=301.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydrotanshinone I CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1 INCHI=InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 INCHIAUX=HARGZZNYNSYSGJ-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121733 SCANS=19298 57.137589 2023.0 62.43018 1977.0 82.39772 2510.0 104.286613 2785.0 157.979233 2569.0 258.052094 15687.0 286.046753 24479.0 301.082764 838491.0 319.089874 3426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121734 PEPMASS=301.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-chloro-4-methyl-6-(phenylmethoxy)chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(Cl)c(OCc3ccccc3)cc12 INCHI=InChI=1S/C17H13ClO3/c1-11-7-17(19)21-15-9-14(18)16(8-13(11)15)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3 INCHIAUX=MXOUNIHPJCWDFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121734 SCANS=19299 65.039017 76366.0 65.846893 2799.0 73.953751 3159.0 81.952888 3313.0 88.97892 3625.0 91.054428 2895843.0 92.057617 2914.0 93.284569 2877.0 106.64035 3071.0 110.990059 12948.0 115.054176 18034.0 118.041351 16296.0 119.049248 113848.0 121.210602 3577.0 125.015244 13497.0 126.02272 3618.0 129.069641 12714.0 131.048843 3881.0 132.05777 3839.0 144.056931 36526.0 147.043732 5987.0 151.030701 6152.0 154.004364 3320.0 154.017899 95858.0 165.070572 5624.0 166.077835 3519.0 167.024872 3738.0 167.599625 3038.0 175.02269 6371.0 175.038956 129057.0 175.05629 4158.0 177.053391 3411.0 178.077316 19793.0 178.243668 3046.0 179.025803 31011.0 179.086136 4938.0 181.004929 37970.0 182.012878 2264125.0 190.077148 4604.0 191.085358 31781.0 192.093079 26987.0 192.828232 3092.0 193.10112 7611.0 194.072388 6106.0 195.020721 6032.0 202.077164 6203.0 205.005096 13207.0 205.064331 6564.0 207.080948 12022.0 209.000214 4585.0 209.096298 6545.0 210.007812 1553071.0 211.018143 3348.0 213.046692 3974.0 219.080719 35281.0 220.087646 40381.0 221.096069 7026.0 222.103943 5716.0 223.016495 3820.0 227.061966 12933.0 230.027649 6992.0 237.091843 5633.0 248.083771 5136.0 249.091736 4245.0 251.034225 5204.0 251.070923 3158.0 255.0578 54686.0 258.044556 3213.0 264.077637 13388.0 265.0849 24752.0 266.094238 17994.0 279.164398 3435.0 280.88205 3562.0 283.052124 7329.0 301.062286 3259858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121735 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121735 SCANS=19300 64.117752 2666.0 65.039261 6343.0 67.018623 6703.0 67.614952 2939.0 68.997917 6893.0 69.034363 195599.0 69.038628 6449.0 71.013443 3753.0 79.018639 23307.0 81.034401 26829.0 82.397728 3474.0 83.013733 10295.0 85.029388 58226.0 91.018761 11756.0 92.134193 3571.0 92.37735 2869.0 93.034393 22879.0 95.013847 118109.0 95.050301 3778.0 97.029533 127299.0 99.009468 3837.0 101.039726 49332.0 102.9571 27696.0 104.285782 3018.0 107.013863 44927.0 108.021759 555863.0 109.029533 147566.0 117.034653 157729.0 117.042061 2583.0 117.069908 2885.0 119.05027 29351.0 121.029556 48399.0 122.999496 5253.0 123.008873 96864.0 123.044868 10362.0 125.024323 111665.0 125.266449 3068.0 131.050354 40224.0 133.029266 50070.0 134.03714 6805.0 135.008759 60987.0 137.024384 68689.0 141.07103 14318.0 143.049927 13448.0 145.029175 7191.0 147.045212 229509.0 148.016541 6532.0 153.070435 4953.0 155.086609 23710.0 156.058731 12814.0 157.065994 26121.0 160.016449 35756.0 161.024445 977776.0 162.033279 5007.0 165.070602 18925.0 167.086716 30732.0 169.065826 44943.0 180.058746 3770.0 181.06665 5487.0 182.037491 5435.0 183.081696 52525.0 193.065872 146859.0 195.045822 44967.0 195.081207 57253.0 196.05307 22130.0 197.060638 47764.0 208.052917 7127.0 209.060791 47490.0 210.068634 353813.0 211.076447 590247.0 219.045227 4984.0 220.052277 15384.0 221.060684 270159.0 222.066788 11875.0 223.040665 5777.0 224.047653 43981.0 236.047256 26319.0 237.015793 3918.0 237.055786 327351.0 238.063385 105336.0 239.071426 3230474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121736 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121736 SCANS=19301 55.01844 21084.0 56.965271 27668.0 59.696468 3182.0 65.974747 3548.0 68.997467 4526.0 70.926918 3026.0 71.609047 2836.0 71.952339 7353.0 73.948036 3027.0 77.039017 4900.0 79.021584 42589.0 79.054443 26159.0 81.033737 207502.0 81.981308 3457.0 83.013046 12361.0 84.959953 1203590.0 91.05439 68386.0 92.370262 3423.0 96.020638 122260.0 102.04641 6800.0 102.970253 183428.0 103.054237 1424732.0 105.033569 38181.0 105.069794 7571.0 107.049004 59344.0 109.028419 100425.0 109.0364 4984.0 111.007683 52723.0 111.0439 26981.0 119.049156 4451.0 119.73307 3278.0 120.501091 19589.0 120.972702 3974.0 120.980789 32499.0 125.986549 25513.0 127.039124 40002.0 128.012344 42324.0 129.506058 83851.0 129.516129 5777.0 129.896713 4470.0 131.049194 2806506.0 134.97847 29662.0 135.044022 68716.0 136.001343 4031.0 136.201584 3557.0 137.023483 3129994.0 137.520233 5551.0 138.511658 14060.0 141.014175 4022.0 141.497055 5085.0 143.085938 16013.0 143.996674 5123.0 146.023193 15781.0 147.044464 16132.0 148.525421 7450.0 150.502167 92690.0 151.003632 3612.0 152.062134 31058.0 152.989227 18109.0 153.070236 17751.0 155.033615 18310.0 157.064911 5905.0 158.014084 4809.0 158.072586 131821.0 159.507812 91677.0 161.001923 4952.0 162.010666 6489.0 162.973495 198943.0 163.038879 133472.0 164.477173 3559.0 165.016754 4980.0 165.070023 27287.0 166.077698 14664.0 167.020538 3883.0 167.085403 181375.0 170.073029 5155.0 171.080154 36583.0 171.524826 3509.0 177.069855 28504.0 178.077927 14613.0 179.086212 4165.0 180.529236 31866.0 180.984146 700228.0 181.065079 22351.0 185.095566 31999.0 188.041016 40276.0 189.535324 3842.0 192.981384 5581.0 194.0728 6027.0 195.080383 307462.0 196.029007 4736.0 197.044327 42539.0 197.548599 4952.0 198.994766 88894.0 199.075424 58861.0 199.548935 4870.0 200.033066 12206.0 204.000092 75097.0 204.020767 5420.0 205.076614 4004.0 209.037476 26844.0 210.531448 18951.0 210.991516 5371.0 213.090729 99472.0 218.04274 281326.0 218.544052 28483.0 219.535583 4878.0 220.546021 6757.0 223.075195 313394.0 226.063049 26931.0 227.047897 55058.0 227.549332 5154.0 229.550247 51404.0 230.052582 5003.0 241.085709 2389710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121737 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121737 SCANS=19302 66.759682 2844.0 69.034157 50346.0 69.308472 2508.0 79.018669 9482.0 81.034286 5297.0 83.013519 2579.0 85.02916 14259.0 88.093437 2774.0 91.018333 3948.0 93.034378 9997.0 95.013748 27566.0 97.02935 33464.0 101.039703 9815.0 102.956398 16724.0 104.313293 2853.0 107.013611 15323.0 108.021637 142318.0 109.029449 39677.0 117.034447 44731.0 119.049721 9325.0 121.029266 13081.0 123.008789 21682.0 123.044952 3609.0 125.024246 28273.0 131.050003 12947.0 133.029175 13140.0 135.008331 17115.0 137.023956 19462.0 143.050491 3033.0 147.045074 60587.0 155.086304 4243.0 157.066071 3658.0 160.01651 4565.0 161.024353 269101.0 165.071182 2875.0 167.086746 10756.0 169.065674 9586.0 183.081207 14214.0 193.065964 38478.0 195.04509 12088.0 195.081284 13320.0 196.053146 3736.0 197.061249 11897.0 209.06073 12188.0 209.459961 4838.0 210.047974 4725.0 210.068802 89862.0 211.076309 155959.0 220.052689 4063.0 221.06073 71689.0 224.048218 16312.0 236.047867 3608.0 237.055923 93199.0 238.063782 31433.0 239.071411 911997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121738 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121738 SCANS=19303 53.039089 4551.0 55.018318 5591.0 56.96524 3477.0 57.667789 2113.0 66.753983 2103.0 66.968147 2096.0 79.054588 5510.0 80.308311 2327.0 80.875221 2551.0 81.028763 4557.0 81.03376 72790.0 87.681702 2339.0 91.054337 14270.0 92.390121 2947.0 96.020554 34399.0 103.054153 420306.0 103.56543 2293.0 104.303047 3119.0 105.033546 4761.0 107.049088 14678.0 109.028313 26658.0 111.007553 13812.0 111.04422 4597.0 127.039001 14076.0 131.049057 526116.0 135.044296 8307.0 137.023239 608554.0 143.085373 3431.0 152.061783 5827.0 153.069778 4546.0 158.0728 19436.0 163.038589 27943.0 165.069244 9169.0 167.085175 30955.0 171.08017 5345.0 181.06488 3599.0 195.079971 41168.0 199.073883 4514.0 213.090759 16663.0 223.07518 60628.0 241.085526 567460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121739 PEPMASS=240.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121739 SCANS=19304 56.96529 344944.0 68.997437 3536.0 70.980888 36196.0 71.952209 3321.0 74.975632 3283.0 77.711517 2613.0 79.021553 13744.0 79.0541 3422.0 84.959969 12884.0 88.991386 13954.0 91.556137 2764.0 92.365509 2802.0 103.944313 2790.0 105.033836 4459.0 107.013092 4687.0 108.020958 11271.0 109.06459 4180.0 113.478218 2911.0 122.036697 3251.0 128.012421 5095.0 136.192795 3184.0 137.018036 3182.0 138.067947 4994.0 151.02272 12341.0 153.018066 4553.0 154.02623 57759.0 155.071289 4918.0 157.526962 3898.0 159.019043 11774.0 160.027191 4625.0 162.067307 9481.0 163.038727 24908.0 163.52626 5039.0 164.012436 15979.0 164.516907 4525.0 165.020767 13278.0 165.054626 551469.0 165.52359 4553.0 166.028458 3922.0 166.058273 22044.0 166.072449 4350.0 166.531952 14103.0 168.025253 14412.0 170.030365 12726.0 171.52446 13060.0 172.02774 5309.0 172.531372 18622.0 173.018082 48114.0 173.034302 4940.0 173.52092 3720.0 174.025467 11991.0 174.044312 12188.0 175.033188 3205.0 175.536911 5053.0 177.523911 5229.0 178.009979 3886.0 179.035797 27426.0 180.529053 32090.0 181.032623 29409.0 181.537338 13044.0 182.022614 17221.0 182.04097 13694.0 183.031113 3821.0 183.04866 6611.0 184.005539 2752.0 184.027206 6438.0 186.529266 19009.0 187.014099 5628.0 187.032455 5928.0 187.534119 3352.0 187.977875 5739.0 188.041107 229433.0 188.542358 6295.0 189.534607 24683.0 190.039276 4544.0 190.543823 2884.0 191.071045 3290.0 191.538605 22412.0 193.016068 5771.0 193.032532 26590.0 194.526962 18995.0 194.995911 6070.0 195.030182 4488.0 195.534866 67024.0 196.019897 4842.0 196.037613 15592.0 197.046478 467088.0 197.548141 39162.0 199.050552 49485.0 199.550018 31443.0 199.998596 3335.0 200.050613 3310.0 200.544632 16815.0 202.038544 279096.0 202.539841 25827.0 203.047012 6022.0 203.532272 17327.0 204.540146 5469.0 205.988724 65310.0 206.051529 16788.0 208.057068 64563.0 208.554611 40191.0 209.550308 269565.0 210.051575 26192.0 211.044006 472578.0 211.5457 42321.0 212.052292 13914.0 212.076172 7314.0 213.006821 18563.0 213.546616 36512.0 217.061966 489203.0 217.56395 46609.0 218.555511 196921.0 219.057465 18056.0 219.564697 45871.0 221.012756 6014.0 221.058395 63537.0 222.065765 4021.0 222.551559 30698.0 223.076508 5544.0 223.999039 229801.0 225.002686 6655.0 226.067261 735996.0 226.568695 80351.0 227.070908 4152.0 228.570053 116527.0 229.002625 4634.0 229.072845 12748.0 230.062943 26946.0 234.991776 4159.0 235.072571 33010.0 237.575256 78913.0 238.082367 6714.0 239.022827 34788.0 239.069305 40447.0 240.076294 49079.0 240.231308 12084.0 241.085831 34592.0 242.009369 59616.0 247.015518 6644.0 253.000534 24377.0 255.101196 22872.0 257.031921 6391.0 259.097595 11351.0 264.527557 3162.0 265.086487 3646.0 267.064819 15708.0 268.072693 14664.0 269.07901 6717.0 283.095978 161543.0 284.100006 11544.0 297.042847 3628.0 311.091797 11056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121740 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121740 SCANS=19305 50.116791 2222.0 54.560619 1934.0 55.54874 1983.0 55.69183 2236.0 58.29055 1948.0 69.034378 9510.0 69.54261 1810.0 73.974731 2559.0 83.382622 2134.0 97.029282 3362.0 108.021584 17097.0 109.029739 2379.0 123.008957 4929.0 125.024384 9207.0 136.249573 2851.0 148.95755 2923.0 161.024658 26782.0 162.465469 2499.0 188.923782 2025.0 195.082474 3030.0 196.71524 2008.0 197.059814 2160.0 208.703461 4165.0 208.727356 4593.0 210.06842 4645.0 211.076431 25360.0 216.989914 3712.0 221.061127 3512.0 237.056473 4491.0 239.071487 158434.0 239.906296 2304.0 244.984573 4763.0 264.990326 4553.0 285.208344 5196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121741 PEPMASS=285.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',5'-dihydroxychalcone CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(O)ccc1O INCHI=InChI=1S/C15H12O3/c16-12-7-9-15(18)13(10-12)14(17)8-6-11-4-2-1-3-5-11/h1-10,16,18H/b8-6+ INCHIAUX=PZVRZRARFZZBCA-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121741 SCANS=19306 52.402302 2146.0 69.034271 4807.0 73.952599 2399.0 84.766922 2224.0 108.021919 3354.0 109.029427 2071.0 120.962013 3049.0 136.446182 2082.0 148.957108 4940.0 157.967514 2510.0 161.02446 11184.0 183.204865 2415.0 211.076584 11936.0 216.922745 3856.0 221.060593 3428.0 237.055725 4891.0 239.071152 74731.0 239.097122 3444.0 240.549759 2216.0 268.902954 2416.0 285.208313 14067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121742 PEPMASS=743.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121742 SCANS=19307 52.03162 7967.0 53.039009 78481.0 55.018478 9800.0 61.028938 40652.0 63.464859 6159.0 66.748016 6999.0 67.018188 6655.0 69.033836 11367.0 70.752068 5571.0 71.049492 34044.0 81.033783 2065782.0 81.254883 8207.0 81.259758 7495.0 83.012939 12635.0 85.028793 27272.0 97.028473 1150605.0 99.044189 74986.0 103.038834 6735.0 108.946442 8130.0 109.028427 7358936.0 118.667252 9183.0 127.038971 2782718.0 135.044235 56922.0 137.023087 15924.0 139.038986 290763.0 145.048859 11980.0 153.018021 242569.0 161.023483 15003.0 169.049469 1797462.0 171.029404 30707.0 179.034927 9821.0 211.060226 185705.0 229.069824 11687.0 241.049103 15362.0 259.058289 69494.0 263.05542 9370.0 269.042725 30573.0 270.049469 13419.0 271.079865 49717.0 285.798157 13826.0 286.04776 77137.0 287.054626 29147252.0 288.32193 9405.0 329.065002 5153351.0 331.10257 138238.0 345.05014 13464.0 371.0755 14936485.0 389.044678 44167.0 413.085968 590491.0 473.061584 11838.0 701.171021 46855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121743 PEPMASS=743.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121743 SCANS=19308 51.997551 5393.0 53.038898 70346.0 57.034069 10058.0 61.02874 48558.0 68.997833 5526.0 69.033836 9118.0 71.049461 26585.0 81.033684 1855344.0 81.254997 7527.0 81.259903 6618.0 82.387878 6730.0 83.012711 9473.0 85.028603 28873.0 97.028343 1008956.0 99.044182 73358.0 109.028297 6586931.0 127.038803 2461980.0 135.04451 53544.0 139.038879 261383.0 139.050537 11420.0 153.017914 184206.0 161.022522 13170.0 169.049255 1722045.0 171.028961 26760.0 179.034836 6779.0 187.057816 7196.0 211.060196 159782.0 229.06955 10518.0 241.048141 11849.0 259.058777 47883.0 263.055359 10711.0 269.04184 10898.0 270.051178 12131.0 271.080383 59336.0 285.803741 9858.0 286.046997 75729.0 287.054382 25493082.0 288.058319 11871.0 328.058929 8321.0 329.064758 4899018.0 331.102173 133854.0 371.075226 13515124.0 389.046478 10331.0 413.085602 601294.0 701.168091 55589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121744 PEPMASS=765.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121744 SCANS=19309 65.305389 4649.0 71.049347 9134.0 81.033783 401558.0 94.806183 4300.0 97.028458 236426.0 99.044083 38211.0 109.02845 846507.0 125.02063 7395.0 127.039032 404578.0 136.211609 4609.0 137.023376 5439.0 139.038589 21606.0 157.981262 5012.0 169.049561 223885.0 191.031235 47557.0 211.060135 35951.0 213.013397 7312.0 233.042252 76569.0 251.052414 336644.0 287.054718 137053.0 293.062714 307079.0 299.057953 6763.0 309.034851 53971.0 311.05368 55760.0 321.075043 7105.0 323.055695 7708.0 325.070801 21951.0 329.065674 59746.0 337.068848 10070.0 339.04599 6070.0 341.066467 6561.0 349.072235 45768.0 350.038635 10678.0 351.046448 108385.0 353.083954 937088.0 367.083282 17621.0 371.073669 5939.0 377.064758 32654.0 391.081421 10180.0 392.051514 30406.0 393.057159 226338.0 395.076019 27716.0 419.075714 6792.0 432.73175 6404.0 435.067993 9428225.0 437.087158 5333.0 453.080292 7869.0 476.092194 48671.0 490.096863 5719.0 543.086426 5258.0 603.105347 22298.0 645.115417 7763.0 663.131409 77133.0 705.142151 259239.0 722.148743 6404.0 723.152527 984602.0 765.163269 5229278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121745 PEPMASS=765.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121745 SCANS=19310 63.31884 3951.0 72.703247 4723.0 73.940773 5305.0 77.215828 3800.0 81.033707 280786.0 90.371643 4244.0 92.35881 4469.0 97.028397 173582.0 99.043533 24503.0 104.265312 5207.0 107.964653 4254.0 109.028343 581637.0 123.826477 4824.0 125.021072 4621.0 127.028748 9324.0 127.038887 265357.0 127.388817 4613.0 139.0383 21712.0 144.756317 5022.0 169.034515 7161.0 169.0495 157708.0 169.233688 4776.0 177.481262 4092.0 191.031204 30836.0 202.026291 4081.0 211.059311 33019.0 233.041962 45058.0 251.052124 212859.0 287.055023 88750.0 293.062286 207293.0 299.055023 8475.0 309.036499 46041.0 311.054382 29482.0 321.07373 5803.0 325.069 6740.0 329.065765 43353.0 337.071503 6805.0 349.07016 28995.0 350.039062 8666.0 351.046021 80578.0 353.083984 662516.0 367.079681 6672.0 377.066071 26581.0 391.077698 5598.0 392.04892 9720.0 393.057526 142029.0 395.0784 17328.0 435.067932 6333331.0 476.092438 45759.0 481.531158 5069.0 544.750366 5312.0 603.111267 9917.0 663.132507 63190.0 705.143005 166206.0 723.151306 688155.0 765.162903 3920094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121746 PEPMASS=787.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121746 SCANS=19311 59.013371 7755.0 71.346184 3415.0 72.364937 3589.0 88.306923 3064.0 93.055748 3271.0 104.304283 4497.0 105.67028 3505.0 133.029816 8321.0 133.59346 3781.0 146.961441 5506.0 151.004166 17084.0 174.95636 14268.0 175.03891 4216.0 176.609711 3806.0 199.039948 3795.0 227.035782 6135.0 255.031357 14396.0 256.036926 29439.0 283.024292 4203.0 284.032837 661490.0 285.040527 198039.0 313.036133 15920.0 369.062469 5711.0 500.942261 3851.0 513.107422 4898.0 544.926086 3722.0 564.107117 4221.0 573.111389 4055.0 615.135742 576771.0 637.482849 3771.0 657.146912 563353.0 664.765137 4070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121747 PEPMASS=787.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121747 SCANS=19312 66.741119 4235.0 68.799896 3038.0 69.419617 3099.0 71.381393 3134.0 73.949997 3157.0 101.391167 3321.0 133.030151 4860.0 146.961548 16178.0 151.003387 6034.0 152.914261 3451.0 165.412872 2937.0 174.956665 16237.0 196.795883 3762.0 284.032684 318275.0 285.040405 105504.0 615.13678 266927.0 615.228271 4170.0 657.146667 257504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121748 PEPMASS=777.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121748 SCANS=19313 60.542912 3273.0 66.749397 3431.0 67.512207 3088.0 77.092033 3363.0 79.003014 3265.0 83.245064 3363.0 92.385483 3550.0 118.660797 3904.0 142.377335 3334.0 284.033691 16855.0 285.041199 6287.0 349.008453 3242.0 615.132019 7629.0 657.14563 12704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121749 PEPMASS=777.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3 INCHIAUX=JDAPIOVVXOAJOM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121749 SCANS=19314 59.023651 2798.0 61.987999 3755.0 92.378372 3280.0 96.292213 3443.0 104.20723 3221.0 118.657806 3765.0 153.860489 2951.0 226.836411 3187.0 411.763794 3602.0 457.874634 3858.0 657.142151 4188.0 676.105225 3574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121750 PEPMASS=403.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-{[(4-methoxyphenyl)amino]thioxomethyl}-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=S)N=C(O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H22N2O5S/c1-24-15-8-6-14(7-9-15)21-20(28)22-18(23)10-5-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H2,21,22,23,28)/b10-5+ INCHIAUX=VUGRMQHRMVCMQQ-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121750 SCANS=19315 67.712013 3688.0 78.690887 3489.0 79.05439 4713.0 82.399368 3707.0 91.053886 14562.0 92.374542 3791.0 94.645073 3559.0 102.045891 14402.0 103.05378 6106.0 104.061996 6555.0 104.283989 3887.0 105.069618 14752.0 107.048691 14059.0 108.056793 5737.0 109.052109 3995.0 118.040817 14031.0 118.654327 4606.0 119.049248 36442.0 121.064873 4614.0 124.075577 58643.0 130.04126 40740.0 131.048553 15974.0 132.057083 13399.0 133.064758 27991.0 134.072617 3467.0 135.044022 48019.0 143.051132 3184.0 146.036057 7080.0 147.031174 5725.0 147.043961 148032.0 148.051575 20059.0 149.059601 29279.0 150.067368 20651.0 150.843857 3600.0 157.72052 3891.0 158.035889 3891.0 159.04364 5142.0 160.051514 28096.0 161.023285 4808.0 161.059189 50702.0 162.067383 284633.0 163.038849 184559.0 163.075073 60155.0 165.090744 5276.0 166.03241 45266.0 174.031052 24326.0 175.038742 130147.0 176.030975 5846.0 176.046722 84825.0 177.054535 52904.0 178.062332 323838.0 183.039978 7795.0 183.058517 181515.0 185.397064 3298.0 188.046829 19209.0 189.054733 82039.0 190.062286 1023842.0 191.033798 280377.0 191.069077 76103.0 192.041229 19015.0 193.085815 700545.0 196.097702 4016.0 205.049347 7324.0 206.057343 381319.0 221.080704 3034637.0 238.106903 16247.0 303.210236 4193.0 402.150513 3823.0 403.152679 5197047.0 421.161743 4788.0 444.179382 62175.0 814.357849 4346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121751 PEPMASS=401.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-N-{[(4-methoxyphenyl)amino]thioxomethyl}-3-(3,4,5-trimethoxyphenyl)prop-2 -enamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=S)N=C(O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C20H22N2O5S/c1-24-15-8-6-14(7-9-15)21-20(28)22-18(23)10-5-13-11-16(25-2)19(27-4)17(12-13)26-3/h5-12H,1-4H3,(H2,21,22,23,28)/b10-5+ INCHIAUX=VUGRMQHRMVCMQQ-BJMVGYQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121751 SCANS=19316 57.975319 67028.0 64.715843 2456.0 65.740829 2728.0 65.909309 2714.0 66.75209 2762.0 82.410713 2473.0 103.589233 2455.0 108.990562 2692.0 124.555153 2438.0 132.032959 59501.0 147.056458 36096.0 197.756546 2398.0 199.420761 2241.0 204.989624 3158.0 205.03775 14438.0 211.049179 3466.0 216.988785 3887.0 220.06134 10415.0 228.989273 3720.0 236.09285 940854.0 249.453018 3050.0 253.054565 6210.0 264.981293 2846.0 266.987823 18115.0 280.084747 3287.0 294.98114 3904.0 316.983734 6175.0 327.109924 2511.0 342.134888 33036.0 359.237427 2710.0 380.977295 12945.0 400.985657 31961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121752 PEPMASS=537.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(3,4,5-trimet hoxyphenyl)methyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O6/c1-17-22(15-27(33)31-16-18-12-25(36-3)28(38-5)26(13-18)37-4)23-14-21(35-2)10-11-24(23)32(17)29(34)19-6-8-20(30)9-7-19/h6-14H,15-16H2,1-5H3,(H,31,33) INCHIAUX=FWNJKZRBZKBXPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121752 SCANS=19317 51.02364 22477.0 53.039219 13953.0 65.039131 13596.0 66.758728 3612.0 67.054718 7651.0 68.997467 4278.0 78.046806 23500.0 79.054466 26735.0 80.062141 4779.0 81.033997 7233.0 82.248917 3067.0 86.999649 37693.0 89.039001 16939.0 91.054314 78050.0 92.062263 6802.0 93.033882 6206.0 93.069763 3942.0 94.041946 3982.0 95.049103 42186.0 98.361259 3537.0 105.033249 13141.0 106.04129 20353.0 107.04911 66033.0 108.05706 29363.0 109.064713 39803.0 110.072807 4881.0 111.044037 3611.0 118.041634 6177.0 119.048981 4669.0 120.057091 7796.0 121.064957 31631.0 122.036583 5796.0 123.043877 83335.0 123.08046 5438.0 129.010437 11022.0 135.044113 16571.0 136.051727 40545.0 137.059616 225294.0 138.030624 6224.0 138.06749 144955.0 138.994492 684864.0 139.004761 32535.0 148.051743 953566.0 149.059433 20365.0 151.038803 92590.0 151.076019 4000.0 159.068512 3424.0 165.054672 33132.0 166.062042 76130.0 166.085999 6834.0 167.034698 4032.0 174.091293 39440.0 181.085724 5170922.0 181.718643 3558.0 208.023209 16739.0 296.044922 6562.0 312.077454 41137.0 318.089203 21871.0 319.07196 47589.0 350.792053 3706.0 369.09964 27974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121753 PEPMASS=559.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(3,4,5-trimet hoxyphenyl)methyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O6/c1-17-22(15-27(33)31-16-18-12-25(36-3)28(38-5)26(13-18)37-4)23-14-21(35-2)10-11-24(23)32(17)29(34)19-6-8-20(30)9-7-19/h6-14H,15-16H2,1-5H3,(H,31,33) INCHIAUX=FWNJKZRBZKBXPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121753 SCANS=19318 50.333389 3208.0 51.558239 2527.0 82.414688 4090.0 83.13533 2844.0 90.760231 2856.0 92.393929 3737.0 107.150238 3170.0 115.848518 2887.0 169.196472 2765.0 181.085159 3989.0 186.999634 3243.0 198.108597 3086.0 396.863647 3324.0 544.134399 4719.0 559.160095 3276253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121754 PEPMASS=581.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(3,4,5-trimet hoxyphenyl)methyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O6/c1-17-22(15-27(33)31-16-18-12-25(36-3)28(38-5)26(13-18)37-4)23-14-21(35-2)10-11-24(23)32(17)29(34)19-6-8-20(30)9-7-19/h6-14H,15-16H2,1-5H3,(H,31,33) INCHIAUX=FWNJKZRBZKBXPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121754 SCANS=19319 92.410477 3670.0 104.953651 13267.0 111.000679 4305.0 112.985764 13679.0 129.028763 2711.0 130.055939 2450.0 144.045609 3628.0 154.990707 24578.0 158.060883 23827.0 161.121597 2531.0 221.222153 3427.0 240.927307 3969.0 265.484344 2949.0 269.061218 3275.0 282.033325 11971.0 296.046692 4362.0 297.055634 16738.0 308.916168 5134.0 312.078888 6360.0 323.080841 2969.0 382.154175 4002.0 397.176727 67753.0 440.158752 2848.0 475.79245 3237.0 535.163818 59211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121755 PEPMASS=571.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[(3,4,5-trimet hoxyphenyl)methyl]acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H29ClN2O6/c1-17-22(15-27(33)31-16-18-12-25(36-3)28(38-5)26(13-18)37-4)23-14-21(35-2)10-11-24(23)32(17)29(34)19-6-8-20(30)9-7-19/h6-14H,15-16H2,1-5H3,(H,31,33) INCHIAUX=FWNJKZRBZKBXPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121755 SCANS=19320 65.550797 2539.0 67.584473 2396.0 68.995697 4181.0 80.014069 2540.0 104.328453 3723.0 112.98597 4969.0 122.53756 2669.0 137.234695 2747.0 156.986664 2554.0 210.249298 6514.0 314.898224 3104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121756 PEPMASS=536.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-8-ylt hio)}-N-[4-(trifluoromethoxy)phenyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2F)n(C)c1=O INCHI=InChI=1S/C23H19F4N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33) INCHIAUX=VDZRDUZGHBQIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121756 SCANS=19321 52.126968 3329.0 55.029449 3022.0 57.975128 55169.0 60.860611 2866.0 67.257843 2969.0 71.924561 2608.0 82.412407 4430.0 84.984627 5624.0 84.990387 137616.0 86.393494 3649.0 104.302803 4030.0 115.427048 2900.0 118.67247 3396.0 134.006882 3623.0 137.023087 39229.0 141.046066 12904.0 153.000107 36913.0 157.993317 5803.0 158.00676 67812.0 161.546509 3791.0 162.002441 6993.0 164.034348 12889.0 172.009964 13700.0 173.018311 33041.0 179.057022 12506.0 185.017929 21911.0 187.020767 4219.0 192.994431 6005.0 194.044388 33248.0 197.047363 6544.0 198.012634 3449.0 201.02919 5271.0 203.028519 131685.0 208.051727 3219.0 209.014771 5911.0 210.021729 160467.0 211.029907 6532.0 212.2444 4401.0 214.044144 52376.0 215.020187 24713.0 215.058258 3757.0 220.004959 3970.0 220.046295 21616.0 223.029251 68238.0 224.037506 29191.0 227.016479 27979.0 229.00679 6305.0 241.031403 11406.0 242.039398 131079.0 247.999908 60009.0 252.063904 35676.0 267.088837 167248.0 280.084167 20620.0 282.100189 16146.0 283.031433 28102.0 284.037262 194555.0 284.078369 45122.0 287.094849 3574.0 297.045624 3022.0 298.053162 73071.0 299.060669 622374.0 303.088409 42144.0 311.057892 9977.0 313.076874 42068.0 316.027496 3628.0 319.066833 591823.0 328.072906 24217.0 328.108063 3094.0 333.082886 5902.0 338.049805 20813.0 352.066071 75928.0 353.073822 39335.0 354.081787 19870.0 357.099731 5372.0 359.060974 4636.0 385.091736 43877.0 427.058716 4381.0 442.113739 46196.0 462.119751 269278.0 467.463501 3540.0 536.10199 60232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121757 PEPMASS=538.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-8-ylt hio)}-N-[4-(trifluoromethoxy)phenyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2F)n(C)c1=O INCHI=InChI=1S/C23H19F4N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33) INCHIAUX=VDZRDUZGHBQIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121757 SCANS=19322 57.01387 14950.0 58.319221 2814.0 58.602402 2875.0 63.023251 3910.0 70.632881 2871.0 72.615822 3252.0 83.029411 125035.0 89.038452 5732.0 89.338142 3178.0 92.386581 2935.0 99.000999 5263.0 109.044792 2999632.0 123.023628 25449.0 126.012642 4126.0 136.055832 7206.0 139.001389 7428.0 144.077164 3961.0 150.070984 33287.0 152.04512 4142.0 152.644196 2965.0 153.017761 3112.0 157.993256 3328.0 160.055649 6202.0 177.082626 4117.0 179.755753 3346.0 184.017624 4537.0 193.0728 4361.0 203.060638 3622.0 205.022186 3271.0 207.573776 3643.0 211.028275 20018.0 211.719299 4599.0 219.037109 4116.0 223.027863 5370.0 225.044693 21733.0 253.039001 72362.0 255.379898 3372.0 289.108521 6715.0 299.057526 5649.0 304.05481 7161.0 319.065948 19082.0 361.075897 455965.0 481.094482 4016.0 520.104004 4171.0 538.115845 418203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121758 PEPMASS=582.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-8-ylt hio)}-N-[4-(trifluoromethoxy)phenyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2F)n(C)c1=O INCHI=InChI=1S/C23H19F4N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33) INCHIAUX=VDZRDUZGHBQIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121758 SCANS=19323 51.794971 2447.0 55.705448 2652.0 77.307899 2942.0 81.692757 3022.0 84.990433 6439.0 92.390381 3354.0 112.633476 2581.0 113.894577 2986.0 158.007721 4673.0 203.028671 12025.0 210.022324 11798.0 241.503189 2974.0 242.040359 5396.0 242.942642 3131.0 256.523621 2974.0 267.088715 16525.0 284.037415 13014.0 299.060791 54567.0 319.066833 39796.0 352.068176 5522.0 374.237305 2929.0 448.299805 2974.0 462.119019 24151.0 536.103699 18207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121759 PEPMASS=560.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{7-[(2-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-8-ylt hio)}-N-[4-(trifluoromethoxy)phenyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2F)n(C)c1=O INCHI=InChI=1S/C23H19F4N5O4S/c1-30-19-18(20(34)31(2)22(30)35)32(11-13-5-3-4-6-16(13)24)21(29-19)37-12-17(33)28-14-7-9-15(10-8-14)36-23(25,26)27/h3-10H,11-12H2,1-2H3,(H,28,33) INCHIAUX=VDZRDUZGHBQIFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121759 SCANS=19324 66.751259 3551.0 73.962463 3296.0 82.408669 4360.0 94.051376 2451.0 104.29776 3604.0 109.044456 15534.0 118.667412 3073.0 142.211472 2609.0 183.502808 2645.0 207.830582 18722.0 215.052979 5055.0 248.033798 3630.0 303.22522 3161.0 310.082642 20933.0 311.090393 19113.0 327.887482 2657.0 365.127686 3367.0 366.522644 2743.0 372.093262 3635.0 443.325531 3009.0 451.05304 60140.0 470.780212 3129.0 501.117432 21675.0 560.097717 163778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121760 PEPMASS=360.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-7-5-4-6-10(11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LSLKLYOKHPEPMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121760 SCANS=19325 57.0452 13779.0 58.995628 8419.0 65.122917 3552.0 79.054626 4742.0 80.049858 3646.0 82.029007 7105.0 84.985443 31819.0 86.006401 4455.0 92.049637 8022.0 94.065224 97869.0 95.049309 22494.0 104.049248 20058.0 106.040222 14388.0 106.065193 7075.0 107.02372 14949.0 107.048782 29904.0 108.044327 20179.0 108.055611 20843.0 109.05217 17431.0 110.03476 4125.0 110.059921 6725.0 111.042717 16234.0 120.044357 30854.0 120.053146 3085.0 121.051842 4692.0 122.059929 244196.0 123.523247 4348.0 124.050774 24209.0 125.016777 5607.0 126.011429 5030.0 127.868301 3411.0 132.044235 190824.0 133.028091 5618.0 133.05191 47496.0 134.034958 6476.0 134.059479 5660.0 135.067917 26093.0 137.045654 137536.0 137.083527 62860.0 138.091278 3450.0 139.991165 61448.0 140.027618 4814.0 146.059921 18780.0 148.039062 13821.0 149.045654 174892.0 150.053711 257921.0 150.09111 47381.0 150.99585 56503.0 151.061295 542469.0 152.027328 19931.0 153.022842 22785.0 154.00705 15445.0 160.075577 6397.0 161.045486 30214.0 162.053467 126299.0 163.061249 214370.0 163.076797 7475.0 168.022339 118686.0 170.038177 19822.0 176.07077 34939.0 177.022858 19816.0 179.055466 16673.0 181.017654 1824999.0 182.025253 17730.0 183.033279 22143.0 186.032654 7823.0 190.07196 3788.0 195.033325 4565137.0 195.740402 5257.0 213.043884 41817.0 213.064102 4345.0 222.044556 27131.0 222.167587 4116.0 223.028122 5547139.0 224.933304 3464.0 236.059616 45350.0 272.066711 15880.0 281.090912 3697.0 307.148285 3168.0 314.071686 4308.0 342.102173 13934.0 347.648041 3343.0 360.112457 85598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121761 PEPMASS=358.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-7-5-4-6-10(11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LSLKLYOKHPEPMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121761 SCANS=19326 57.971889 15388.0 57.97517 451026.0 64.006119 47582.0 65.011009 7057.0 65.014076 115811.0 65.998177 179812.0 66.009422 53529.0 66.012901 9080.0 67.486717 7370.0 73.962418 7045.0 75.164787 6613.0 77.014511 10394.0 79.029922 1179907.0 80.001244 10966.0 82.407349 8454.0 92.02523 103159.0 95.02459 11340.0 106.040993 526850.0 107.024849 11730.0 108.044899 8520.0 118.040863 14697.0 120.019638 8603.0 122.035713 100276.0 122.989197 12135.0 123.030968 9062.0 123.973099 11597.0 123.997063 13814.0 125.017464 29929.0 126.996452 8085.0 128.852356 7288.0 132.031891 10440.0 134.023254 819428.0 135.030853 72342.0 136.050903 10653.0 136.225784 12715.0 137.004929 47035.0 137.273666 7197.0 138.012909 422533.0 146.02417 48875.0 147.031067 426276.0 149.035568 329810.0 149.0466 8727820.0 150.012878 14083.0 151.008667 35146.0 151.992371 64845.0 152.016052 16894.0 152.028412 147771.0 152.999893 13762.0 157.985977 9107.0 160.038544 42403.0 161.04689 15859.0 161.071182 14794.0 162.054443 68089.0 163.049652 9086.0 164.987091 36905.0 165.041458 205429.0 165.995743 39695.0 167.002762 27555.0 168.996552 7137.0 175.063293 14634.0 177.996201 60068.0 179.003174 2914453.0 180.01088 13536490.0 181.018661 3486455.0 181.056229 27998.0 192.010498 27259.0 193.018539 337940.0 195.034195 830846.0 208.043411 657713.0 209.049896 1560091.0 213.078232 13182.0 221.013519 718699.0 233.445404 7358.0 238.073425 52808.0 254.068329 194266.0 255.076035 538124.0 256.083832 119030.0 284.115051 2927288.0 315.091736 78447.0 358.097961 3049649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121762 PEPMASS=382.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-7-5-4-6-10(11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LSLKLYOKHPEPMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121762 SCANS=19327 76.321274 3074.0 92.374207 3543.0 101.440208 3000.0 124.059151 3341.0 131.86618 3382.0 156.041733 4119.0 172.035095 4787.0 172.42807 3153.0 173.042953 20247.0 186.034012 4180.0 186.050766 36136.0 188.029602 6182.0 188.476028 3119.0 202.999847 6281.0 204.007339 239903.0 213.037979 19321.0 214.033203 4674.0 216.006897 13963.0 217.015121 73627.0 218.022934 399945.0 231.64296 3248.0 232.040222 12205.0 233.229187 3332.0 245.009903 138646.0 276.084625 4233.0 277.069763 3571.0 334.996613 3980.0 336.055237 9121.0 353.055542 36765.0 354.063141 23598.0 369.708801 3468.0 382.093689 8049578.0 400.846985 3629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121763 PEPMASS=717.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-7-5-4-6-10(11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=LSLKLYOKHPEPMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121763 SCANS=19328 51.024872 2671.0 64.877167 2519.0 68.462044 2877.0 86.702873 3184.0 117.261551 3089.0 118.665108 3365.0 119.64389 3299.0 149.046982 48512.0 154.447052 3322.0 179.004059 13760.0 180.011292 76645.0 181.018845 16442.0 209.049652 3668.0 235.570236 3042.0 284.116608 11805.0 327.718842 3364.0 358.0979 67883.0 431.659637 3256.0 555.05365 3306.0 720.33844 3549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121764 PEPMASS=517.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-benzyl-2-{[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]methylthio}-3-hy droquinazolin-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O5S/c1-33-21-13-18(14-22(34-2)24(21)35-3)25-30-29-23(36-25)16-37-27-28-20-12-8-7-11-19(20)26(32)31(27)15-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3 INCHIAUX=FVPFSLOUODJMBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121764 SCANS=19329 53.039051 6910.0 65.039001 26430.0 79.054443 30979.0 80.399834 2717.0 81.033829 16307.0 81.070137 14618.0 91.054352 482475.0 94.041649 3456.0 96.057091 11269.0 104.274803 4163.0 107.048828 3986.0 108.056396 3802.0 109.064827 30651.0 111.080566 6822.0 113.023407 3474.0 113.059601 3751.0 121.065361 2826.0 122.036484 18801.0 124.052063 37707.0 128.047043 12280.0 133.039948 3262.0 133.064987 3235.0 135.044006 3874.0 137.022995 4397.0 139.075241 80362.0 139.621368 3138.0 141.017883 19509.0 143.069504 3785.0 147.04393 3306.0 151.038605 4430.0 152.046722 94763.0 156.04126 29197.0 157.953751 3565.0 162.067368 10366.0 163.038879 15078.0 184.037415 3874.0 185.080933 6607.0 187.050064 6803.0 191.028046 3001.0 193.085526 29721.0 195.065094 1264135.0 200.044434 9930.0 233.326431 3264.0 249.086639 702809.0 269.119751 3378.0 281.072174 3075.0 327.133057 43358.0 339.131897 6074.0 394.124695 4710.0 517.152954 104760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121765 PEPMASS=539.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-benzyl-2-{[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]methylthio}-3-hy droquinazolin-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O5S/c1-33-21-13-18(14-22(34-2)24(21)35-3)25-30-29-23(36-25)16-37-27-28-20-12-8-7-11-19(20)26(32)31(27)15-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3 INCHIAUX=FVPFSLOUODJMBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121765 SCANS=19330 91.054207 3267.0 173.243164 2983.0 175.692917 2786.0 195.064713 11297.0 259.084045 144664.0 303.040009 2793.0 393.111969 2565.0 395.099304 4228.0 539.135681 748467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121766 PEPMASS=515.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-benzyl-2-{[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]methylthio}-3-hy droquinazolin-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nnc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)o2)cc(OC)c1OC INCHI=InChI=1S/C27H24N4O5S/c1-33-21-13-18(14-22(34-2)24(21)35-3)25-30-29-23(36-25)16-37-27-28-20-12-8-7-11-19(20)26(32)31(27)15-17-9-5-4-6-10-17/h4-14H,15-16H2,1-3H3 INCHIAUX=FVPFSLOUODJMBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121766 SCANS=19331 52.31863 2555.0 57.975231 34109.0 82.395943 3560.0 104.281448 2881.0 112.986267 2581.0 120.009399 12908.0 124.713928 2453.0 134.024841 3692.0 146.961258 67507.0 148.004333 12949.0 162.020447 5882.0 173.019485 3622.0 174.956299 67229.0 176.035416 3457.0 180.245743 2770.0 208.504257 12106.0 214.008301 3108.0 242.943939 46227.0 305.062988 17779.0 306.069946 18633.0 310.93042 10517.0 454.976685 3421.0 457.094543 4821.0 514.989014 4888.0 515.139771 120137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121767 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 INCHIAUX=ZXXFEBMBNPRRSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121767 SCANS=19332 50.927319 15950.0 59.70422 14832.0 65.542427 13763.0 71.013138 20186.0 73.117081 16520.0 83.971024 23795.0 104.286118 18589.0 139.055725 18697.0 153.071548 87669.0 157.966812 15419.0 169.065903 92803.0 179.051132 19756.0 180.057999 257240.0 181.066315 950057.0 182.037277 201527.0 183.045013 19983.0 185.06102 92354.0 195.045761 26161.0 196.053268 82602.0 197.061157 1116476.0 199.040588 33292.0 201.055984 64182.0 207.0448 131386.0 207.618454 112123.0 209.061234 107265.0 210.032547 528329.0 212.04834 131811.0 213.056519 240399.0 224.047806 319351.0 225.056122 15193204.0 227.035339 370598.0 227.072433 25503.0 237.056427 357452.0 238.064484 65021.0 239.070877 71936.0 240.043152 4255841.0 241.05098 2968803.0 249.056473 21343.0 252.040756 26776.0 253.051743 324650.0 254.024521 35307.0 254.058914 110887.0 255.068192 166033.0 256.039581 80614.0 265.051056 704389.0 267.066742 33868.0 268.037994 84594.0 269.04599 56183540.0 270.050354 27359.0 280.039154 80522.0 281.048798 119705.0 282.053467 405894.0 283.062225 205628.0 293.045807 722121.0 303.437256 34765.0 311.055939 568273.0 319.647797 16023.0 323.055664 23639.0 335.05542 19041.0 371.075012 18542.0 413.089661 184875.0 431.098938 37426844.0 432.108185 25786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121768 PEPMASS=455.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 INCHIAUX=ZXXFEBMBNPRRSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121768 SCANS=19333 53.039089 5298.0 55.55378 2283.0 57.033821 11367.0 61.02877 13657.0 64.663597 2907.0 69.033783 42049.0 73.028587 5645.0 81.033562 10622.0 85.028557 46210.0 87.044197 3538.0 87.650009 2585.0 92.366463 2925.0 97.028503 22020.0 97.034554 2772.0 99.158333 3203.0 109.028099 3790.0 109.389793 2801.0 120.581619 2664.0 127.038429 4161.0 170.196167 2589.0 185.041824 310057.0 250.512802 2536.0 293.041443 263678.0 329.050476 4371.0 347.0578 3368.0 455.094177 1425442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121769 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O INCHI=InChI=1S/C21H20O10/c1-7-2-9-15(18(27)14-10(16(9)25)4-8(23)5-11(14)24)12(3-7)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3 INCHIAUX=ZXXFEBMBNPRRSI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121769 SCANS=19334 71.07225 3791.0 78.007782 3612.0 104.002167 4164.0 136.217636 3729.0 136.941071 3976.0 148.298828 4272.0 153.288437 3367.0 181.065659 9754.0 185.238571 4127.0 197.060135 8177.0 210.031708 5994.0 225.056076 318728.0 227.035141 4199.0 237.056381 7526.0 240.042892 82307.0 241.050476 52693.0 265.051727 25134.0 269.046051 1723525.0 282.053589 8188.0 293.046936 25162.0 311.057007 8382.0 431.098785 1462567.0 432.10083 5572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121770 PEPMASS=392.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C19H11BrN2O3/c20-13-7-3-1-5-10(13)15-12(9-21)18(22)25-17-11-6-2-4-8-14(11)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=BLFPNXIXUPFMIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121770 SCANS=19335 50.14793 2293.0 50.4804 3069.0 50.795849 2710.0 65.014153 3447712.0 77.543343 2501.0 78.918617 6481.0 80.916702 175462.0 82.390877 2659.0 104.307243 3270.0 130.081558 2856.0 130.99263 2969.0 133.96254 2606.0 136.238846 3527.0 138.243912 2842.0 200.209778 2495.0 367.942108 3026.0 371.221619 2661.0 374.600769 2835.0 392.975067 24742.0 399.644775 3269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121771 PEPMASS=395.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C19H11BrN2O3/c20-13-7-3-1-5-10(13)15-12(9-21)18(22)25-17-11-6-2-4-8-14(11)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=BLFPNXIXUPFMIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121771 SCANS=19336 64.01844 5419.0 65.038811 28586.0 82.445732 2972.0 89.038719 21899.0 92.013359 4585.0 93.033508 14671.0 95.049004 18948.0 103.054131 4080.0 105.033203 4019.0 111.044022 4591.0 113.038139 7023.0 119.02375 74457.0 119.032623 4633.0 120.044029 13676.0 121.028267 1676410.0 128.049271 29478.0 136.218369 4388.0 139.039383 5535.0 140.049286 260581.0 145.00293 19279.0 152.049316 71498.0 155.060394 54196.0 156.044434 68129.0 157.028412 13969.0 157.982224 3661.0 158.058014 5398.0 163.013458 88935.0 163.037735 4298.0 165.069458 3646.0 166.05217 4257.0 167.060547 6534.0 168.044037 58790.0 171.054993 20483.0 177.045273 3563.0 181.024094 51894.0 183.055161 20275.0 184.038879 71956.0 186.053635 3828.0 191.03331 75779.0 191.404587 3564.0 195.05484 44990.0 196.039795 23661.0 198.042755 4799.0 210.513855 3957.0 211.049759 62099.0 212.033646 91316.0 221.059219 41759.0 239.044632 6591478.0 244.765488 3944.0 249.053986 345712.0 250.062164 84817.0 251.070618 4415.0 268.395935 3325.0 272.069427 34551.0 313.058746 29451.0 316.082733 7703.0 395.002167 95198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121772 PEPMASS=416.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C19H11BrN2O3/c20-13-7-3-1-5-10(13)15-12(9-21)18(22)25-17-11-6-2-4-8-14(11)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=BLFPNXIXUPFMIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121772 SCANS=19337 61.975811 2503.0 62.733231 2207.0 64.387238 2044.0 77.791107 2339.0 83.871078 2643.0 88.583611 2315.0 141.210144 2269.0 177.667755 2450.0 218.042908 2930.0 219.328217 2414.0 221.139328 2587.0 249.054352 3124.0 250.060211 3642.0 331.493347 2519.0 341.769409 2494.0 383.07608 14081.0 396.301361 2539.0 404.673645 2493.0 416.983276 167948.0 417.230652 3201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121773 PEPMASS=428.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C19H11BrN2O3/c20-13-7-3-1-5-10(13)15-12(9-21)18(22)25-17-11-6-2-4-8-14(11)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=BLFPNXIXUPFMIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121773 SCANS=19338 63.268379 2470.0 65.014137 148190.0 66.759743 2257.0 70.258583 2451.0 104.313057 2589.0 106.90036 2144.0 107.454483 2043.0 112.985573 5719.0 118.688057 2360.0 120.475143 2536.0 175.010986 2669.0 188.670853 2404.0 208.462769 5425.0 392.990784 4839.0 428.980988 10333.0 554.167175 2888.0 702.463745 2421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121774 PEPMASS=369.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(OC2OC(CO)C(O)C(O)C2O)c1O INCHI=InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3 INCHIAUX=CRSFLLTWRCYNNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121774 SCANS=19339 50.818569 2730.0 58.202648 3121.0 69.034157 5229.0 95.013603 5709.0 97.028938 4399.0 104.294708 3814.0 107.01371 13370.0 116.469353 3389.0 119.01384 12757.0 120.021057 3305.0 123.00882 25925.0 135.008972 64179.0 147.009445 4042.0 150.031845 14146.0 157.98172 3321.0 163.003708 179507.0 164.01152 13314.0 164.926987 2986.0 175.003479 5597.0 177.018967 3947.0 190.998749 784871.0 192.006592 1388845.0 193.013458 20343.0 205.014496 15388.0 206.022125 199789.0 206.825775 2964.0 207.029892 749516.0 220.65892 3386.0 354.058289 12381.0 369.082794 949702.0 389.884521 2804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121775 PEPMASS=393.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(OC2OC(CO)C(O)C(O)C2O)c1O INCHI=InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3 INCHIAUX=CRSFLLTWRCYNNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121775 SCANS=19340 69.033691 18366.0 85.028664 11284.0 92.023201 2728.0 92.378548 2700.0 97.027893 3681.0 116.778999 3117.0 133.327377 2874.0 138.50705 3065.0 146.639328 3442.0 150.377365 2849.0 185.041916 81560.0 211.607117 4079.0 231.026108 870222.0 249.037247 15304.0 272.052246 6339.0 393.078674 3937585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121776 PEPMASS=388.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(OC2OC(CO)C(O)C(O)C2O)c1O INCHI=InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3 INCHIAUX=CRSFLLTWRCYNNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121776 SCANS=19341 85.028816 8347.0 107.049393 18733.0 118.655632 2725.0 135.043793 13982.0 138.031555 2565.0 149.023132 71889.0 153.054962 21243.0 163.038956 49616.0 166.02626 4046.0 172.771286 2599.0 177.018616 2984.0 181.048813 24529.0 194.020874 60642.0 209.04422 610576.0 259.591858 2440.0 268.713409 2411.0 277.899414 2675.0 281.128082 2676.0 394.5961 2306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121777 PEPMASS=739.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2c(OC2OC(CO)C(O)C(O)C2O)c1O INCHI=InChI=1S/C16H18O10/c1-23-7-4-6-2-3-9(18)25-14(6)15(11(7)20)26-16-13(22)12(21)10(19)8(5-17)24-16/h2-4,8,10,12-13,16-17,19-22H,5H2,1H3 INCHIAUX=CRSFLLTWRCYNNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121777 SCANS=19342 53.13924 2736.0 58.69698 3082.0 80.571487 3129.0 82.979874 2887.0 92.383926 3712.0 104.291512 3964.0 105.759361 3343.0 163.003754 4557.0 190.998581 31342.0 192.006241 44337.0 206.021469 6009.0 207.030075 28978.0 369.031097 3809.0 369.083038 82519.0 401.43924 3320.0 444.183258 3101.0 513.669067 3417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121778 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-METHYLGLUTARIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121778 SCANS=19343 55.064281 91787.0 75.583488 82610.0 76.265617 102597.0 83.050102 1197061.0 92.39534 120171.0 101.060944 15751476.0 104.307381 105383.0 127.039703 374546.0 145.05072 2235528.0 149.69046 103055.0 158.000153 121600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121779 PEPMASS=129.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-METHYLGLUTARIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121779 SCANS=19344 53.039478 12517.0 55.054951 500563.0 55.935009 90396.0 59.049858 486848.0 69.034126 52046.0 77.067398 10879.0 80.550797 9803.0 82.405952 14500.0 83.049698 86704.0 87.944412 11922.0 92.387398 13621.0 101.06015 193435.0 104.290993 10345.0 128.950668 20344.0 146.961731 13911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121780 PEPMASS=433.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2-chlorophenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2Cl)c1 INCHI=InChI=1S/C22H19ClN2O4/c1-28-15-11-14(12-16(13-15)29-2)21(26)24-19-9-5-3-7-17(19)22(27)25-20-10-6-4-8-18(20)23/h3-13H,1-2H3,(H,24,26)(H,25,27) INCHIAUX=RHTFHSAPBBKSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121780 SCANS=19345 55.94532 2774.0 73.959549 2697.0 78.302162 2686.0 145.977737 2581.0 154.703705 2565.0 173.153625 3330.0 210.488907 5860.0 229.052765 4513.0 236.357117 2984.0 274.062714 11746.0 391.878784 3327.0 415.080536 6394.0 433.092194 2223137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121781 PEPMASS=409.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2-chlorophenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2Cl)c1 INCHI=InChI=1S/C22H19ClN2O4/c1-28-15-11-14(12-16(13-15)29-2)21(26)24-19-9-5-3-7-17(19)22(27)25-20-10-6-4-8-18(20)23/h3-13H,1-2H3,(H,24,26)(H,25,27) INCHIAUX=RHTFHSAPBBKSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121781 SCANS=19346 56.43256 2600.0 68.995537 3405.0 81.345284 3109.0 90.034752 258003.0 92.995667 11900.0 95.013733 13128.0 99.308319 2743.0 104.312347 2945.0 119.279701 2665.0 126.011513 1721663.0 130.992737 4005.0 142.992416 5266.0 150.056107 25601.0 167.994446 2959.0 180.989044 3525.0 192.988663 11002.0 215.656311 3204.0 242.98558 5664.0 292.985107 3999.0 304.982239 11633.0 342.980072 12285.0 408.971039 39236.0 409.095642 375348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121782 PEPMASS=411.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2-[(3,5-dimethoxyphenyl)carbonylamino]phenyl}-N-(2-chlorophenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccccc2C(O)=Nc2ccccc2Cl)c1 INCHI=InChI=1S/C22H19ClN2O4/c1-28-15-11-14(12-16(13-15)29-2)21(26)24-19-9-5-3-7-17(19)22(27)25-20-10-6-4-8-18(20)23/h3-13H,1-2H3,(H,24,26)(H,25,27) INCHIAUX=RHTFHSAPBBKSDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121782 SCANS=19347 53.039291 9648.0 58.3638 2687.0 59.12978 2568.0 61.313671 2529.0 79.054398 10723.0 79.699837 2856.0 83.815247 3061.0 87.386337 2357.0 90.034012 29604.0 92.38427 4205.0 94.041283 5569.0 100.575684 2537.0 109.064636 14919.0 122.036293 75532.0 125.059517 16553.0 146.023605 436281.0 155.07019 259340.0 159.338547 2962.0 164.0336 5932.0 164.926193 2546.0 165.054565 544930.0 227.055405 3507.0 242.079086 36330.0 259.349213 2499.0 269.067047 5777.0 284.091461 785961.0 303.18811 4536.0 393.142456 5359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121783 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Biotin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-CRMOQAEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121783 SCANS=19348 51.409031 2620.0 55.05471 31866.0 56.050049 16821.0 58.99556 14533.0 59.049679 3392.0 59.727901 2710.0 61.011101 29549.0 61.0401 59503.0 65.039047 3004.0 67.054626 87321.0 68.049843 5734.0 69.070198 26225.0 70.029083 3833.0 71.04966 13307.0 73.011017 16046.0 74.006409 18048.0 76.021812 74102.0 76.026527 4051.0 78.235329 2631.0 79.02137 6921.0 79.054482 89156.0 80.049713 10229.0 81.070061 67680.0 81.182938 2764.0 82.028999 53873.0 82.065376 12327.0 83.049263 29747.0 84.959877 17816.0 85.010834 50922.0 85.040092 12631.0 85.06517 5822.0 86.006073 6112.0 87.026627 20494.0 88.952744 50770.0 91.054466 41048.0 92.372704 2744.0 93.070061 19446.0 94.06572 10008.0 95.085457 39623.0 95.329399 2697.0 96.044952 4954.0 96.080757 12033.0 97.003418 4202.0 97.004883 3056.0 97.010696 194165.0 97.03965 529207.0 97.064636 6938.0 97.088448 6471.0 98.096367 35040.0 99.026131 29549.0 99.055473 16772.0 100.021507 43870.0 101.041656 24775.0 101.059532 2798.0 102.000687 26849.0 104.287758 3832.0 105.069778 190322.0 106.065804 4375.0 106.962914 4650.0 107.085297 28837.0 108.080643 62085.0 109.064697 6867.0 111.026321 54668.0 111.055023 5651.0 112.021591 29696.0 113.01828 3100.0 113.041977 45773.0 114.000893 4188.0 114.037621 5028.0 115.057259 37837.0 120.080551 27200.0 121.064751 45395.0 122.096207 45428.0 123.026199 392744.0 124.075401 13247.0 125.029556 13334.0 125.042084 72251.0 126.000969 3337.0 126.091339 3791.0 128.016678 3491.0 131.027161 23192.0 132.080368 29709.0 133.064896 30354.0 133.088547 53298.0 134.018417 3213.0 134.060333 4039.0 136.075729 11843.0 137.041916 12217.0 138.000732 29358.0 138.037125 31162.0 139.05751 258988.0 140.016235 11557.0 140.052917 11816.0 141.011887 14813.0 142.032166 5416.0 142.067978 5851.0 143.027451 42610.0 143.052094 4238.0 148.075256 10620.0 149.041901 82945.0 149.07106 6290.0 150.09137 33475.0 151.086609 82578.0 153.102509 27866.0 154.068649 20466.0 155.027771 23157.0 156.047516 14614.0 156.084045 40086.0 157.010849 20947.0 163.086014 24699.0 164.016068 5831.0 164.052597 23281.0 165.102127 33072.0 166.068375 325488.0 166.966461 3952.0 166.996368 6108.0 167.05246 241022.0 174.984161 20981.0 175.08667 11886.0 181.097137 5979.0 182.063278 38667.0 184.078903 195467.0 184.976776 23000.0 185.005936 18210.0 185.074432 49098.0 192.047638 93329.0 193.097031 14860.0 199.08989 207039.0 207.988663 3540.0 209.074081 177782.0 210.058456 13781.0 226.197952 4036.0 227.08461 3211985.0 232.424805 3258.0 234.952133 3514.0 244.972702 24810.0 245.095108 939958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121784 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Biotin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-CRMOQAEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121784 SCANS=19349 55.534538 2340.0 55.888672 2357.0 61.231758 2475.0 68.050209 28394.0 68.995308 2827.0 71.990837 3578.0 74.006706 33520.0 75.879333 2317.0 88.16803 2499.0 90.971199 2825.0 95.025108 20398.0 97.040619 4992.0 103.058823 4826.0 104.291733 2565.0 105.020927 2637.0 111.056252 3923.0 118.966248 194828.0 120.081467 20161.0 120.961609 5433.0 122.097504 58316.0 130.069427 3348.0 133.953812 5529.0 139.05867 40336.0 146.961273 946271.0 148.956696 4584.0 153.103363 15173.0 154.087662 11671.0 155.734909 2552.0 156.085403 60973.0 161.948654 3535.0 165.103256 32113.0 166.087418 163406.0 174.956192 929793.0 179.082825 3356.0 191.082748 4395.0 197.093872 15648.0 199.091599 38344.0 200.07518 215260.0 209.09346 23759.0 242.872375 11917.0 243.08107 1014538.0 355.784637 2622.0 418.641266 2532.0 459.869354 2944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121785 PEPMASS=267.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Biotin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-CRMOQAEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121785 SCANS=19350 55.93483 3766.0 60.468842 2469.0 93.401512 2597.0 113.051224 2683.0 118.64933 2667.0 183.911804 10581.0 199.551437 2598.0 201.922241 4532.0 203.93779 5660.0 220.905685 4185.0 267.077026 3579896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121786 PEPMASS=227.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Biotin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-CRMOQAEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121786 SCANS=19351 55.054722 23040.0 56.049911 23538.0 58.06551 4142.0 58.995499 32494.0 59.990479 3195.0 60.019249 3228.0 61.01112 40980.0 61.040112 73736.0 63.221371 2882.0 63.852058 2711.0 65.038986 3760.0 65.306328 2628.0 67.054626 126880.0 68.049812 15100.0 68.82132 2736.0 69.045486 3005.0 69.070282 52261.0 70.029251 7519.0 71.049507 17423.0 73.010872 29801.0 74.006187 31000.0 76.021858 103243.0 79.02137 3740.0 79.054489 124231.0 79.082657 2998.0 80.049561 25636.0 81.070122 98560.0 82.028999 80301.0 82.065376 13011.0 83.04937 25395.0 84.044693 5897.0 85.010887 62393.0 85.039848 6239.0 85.064934 7376.0 86.006027 13570.0 87.02652 35442.0 90.976807 26083.0 91.054451 31000.0 93.069931 39953.0 94.065201 21053.0 95.049423 4168.0 95.085747 23898.0 96.044746 6993.0 96.08078 12734.0 96.853363 3030.0 97.003372 5880.0 97.010696 282903.0 97.039673 793815.0 97.088768 18553.0 97.340149 3374.0 98.096321 38770.0 99.026428 39754.0 99.055351 15220.0 100.021584 71715.0 101.041763 45038.0 102.000923 39006.0 103.054909 4588.0 104.278511 6066.0 105.069832 274981.0 106.064919 6661.0 107.085411 34476.0 108.043671 3951.0 108.080658 66902.0 109.064262 3933.0 110.990303 3396.0 111.026314 78203.0 111.055321 6880.0 112.021393 60523.0 113.041924 77077.0 114.001457 5526.0 114.037292 13114.0 115.057022 53545.0 118.06517 12171.0 120.080597 30803.0 121.064781 32236.0 122.059914 5384.0 122.096199 67244.0 123.026207 417081.0 123.055038 6046.0 124.075798 16616.0 125.02948 25228.0 125.041847 61160.0 126.000732 13909.0 126.091553 6413.0 128.016754 4168.0 130.067154 3522.0 131.027344 34290.0 132.080673 30296.0 133.065048 33772.0 133.088516 63966.0 134.018311 3842.0 136.076248 13012.0 137.042175 20207.0 137.070892 6238.0 138.000748 37568.0 138.037003 46452.0 139.021927 4059.0 139.057571 276268.0 140.05336 14835.0 141.011719 20097.0 142.068848 5860.0 143.027435 60594.0 143.052307 3043.0 148.075439 17425.0 149.041931 112251.0 150.091217 43947.0 151.046097 3705.0 151.086472 96879.0 152.094452 12892.0 153.101791 37484.0 154.068176 19324.0 155.027573 23027.0 156.047821 21818.0 156.083801 53209.0 157.041489 5115.0 163.086014 23467.0 164.016464 12272.0 164.053223 32179.0 165.101807 34793.0 166.06842 406430.0 167.052414 252853.0 175.087265 12700.0 182.063004 51105.0 184.041397 7313.0 184.078995 261386.0 185.074387 69185.0 185.927719 6242.0 192.047562 123552.0 193.097137 20487.0 196.360443 3440.0 199.089859 300397.0 203.937805 38197.0 208.944168 7273.0 209.074173 249476.0 210.058395 19568.0 227.084641 5968487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121787 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Biotin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1SCC2N=C(O)NC21 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6?,7-,9?/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-CRMOQAEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121787 SCANS=19352 51.406139 2545.0 53.344631 2174.0 60.884708 2370.0 64.541321 2251.0 68.050293 4227.0 74.006699 4747.0 77.295738 2530.0 95.025337 2943.0 120.081581 3544.0 122.097733 13777.0 136.232071 2802.0 139.058838 4858.0 156.085205 19902.0 158.000427 3207.0 165.102982 2972.0 166.086975 53358.0 169.284897 2735.0 185.416977 3493.0 199.09137 3285.0 200.075378 50891.0 207.988739 6492.0 208.011566 10294.0 243.081039 446684.0 271.615753 3136.0 313.609711 2767.0 409.991913 3419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121788 PEPMASS=311.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[2-(4-chlorophenoxy)ethoxy]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(=O)n1COCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C14H15ClN2O4/c1-10-8-13(18)16-14(19)17(10)9-20-6-7-21-12-4-2-11(15)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,16,18,19) INCHIAUX=LSBJTVIEPWWPPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121788 SCANS=19353 51.023361 13682.0 53.038952 5130.0 55.018318 27707.0 65.038986 26776.0 67.018227 3467.0 67.054443 6029.0 69.992699 5525.0 74.251221 2308.0 84.044601 225515.0 86.212097 2467.0 86.999901 28676.0 91.054329 252290.0 92.062309 3017.0 96.044472 197566.0 102.046227 12392.0 106.041206 4456.0 109.039413 17256.0 109.064812 27332.0 110.023621 219553.0 110.060738 5609.0 113.015007 5116.0 119.049019 64945.0 119.060127 24266.0 120.056862 251177.0 124.051567 6541.0 124.093597 3742.0 125.015106 12284.0 126.069107 2817.0 127.031837 220587.0 127.050133 1129459.0 127.682343 2572.0 129.010468 5057.0 137.014954 21789.0 139.005829 21412.0 139.017838 3040.0 139.031204 83007.0 139.050034 199111.0 141.010147 47163.0 153.065552 32890.0 155.025696 511230.0 167.025772 143196.0 167.042221 3250.0 173.036392 3785.0 183.077896 3437.0 185.036209 267409.0 237.721527 3286.0 311.078339 65065.0 325.555023 2754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121789 PEPMASS=621.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[2-(4-chlorophenoxy)ethoxy]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc(=O)n1COCCOc1ccc(Cl)cc1 INCHI=InChI=1S/C14H15ClN2O4/c1-10-8-13(18)16-14(19)17(10)9-20-6-7-21-12-4-2-11(15)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,16,18,19) INCHIAUX=LSBJTVIEPWWPPW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121789 SCANS=19354 53.565231 2950.0 53.74934 2918.0 55.018349 12841.0 65.039017 4465.0 82.406174 3288.0 84.044479 56444.0 84.930817 3603.0 86.999611 6415.0 91.054382 63117.0 96.044441 149486.0 109.064972 5691.0 110.023567 63142.0 119.049118 22425.0 120.056847 98804.0 127.031372 108989.0 127.050056 414140.0 139.005554 3253.0 139.031296 31029.0 139.050079 93707.0 141.010025 14781.0 153.065567 6371.0 155.025696 336545.0 167.02565 49536.0 185.036331 119644.0 190.786682 3335.0 208.829956 3814.0 311.078766 337109.0 423.526917 3348.0 589.701843 3215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121790 PEPMASS=422.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-3-7-15(8-4-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-5-9-16(29-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=RRKBNQJUZYXCMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121790 SCANS=19355 58.001228 2930.0 66.747772 3328.0 73.958 3098.0 81.372704 2689.0 105.069778 6787.0 130.065277 21973.0 131.072815 4171.0 132.044586 5221.0 136.076096 12583.0 145.076126 15937.0 147.067749 16945.0 148.075714 3750.0 149.047455 4729.0 150.037827 3738.0 151.930252 3398.0 157.075882 13825.0 158.059952 20200.0 159.068375 6510.0 161.587479 3352.0 162.037247 151741.0 162.052597 6161.0 164.052521 17520.0 166.033905 3676.0 169.075699 6988.0 172.086777 46866.0 174.038177 6760.0 175.03212 21884.0 184.086548 22604.0 185.07074 4970.0 185.094818 4855.0 189.048141 127884.0 190.031967 168105.0 193.042999 70944.0 198.064987 10817.0 202.043213 37280.0 211.074417 7017.0 212.081818 532348.0 213.089569 61305.0 216.05899 101397.0 217.042572 20169.0 228.058121 3906.0 230.038162 293242.0 237.076462 20496.0 238.085083 62993.0 239.093552 4085.0 244.053818 1689910.0 244.284149 3105.0 253.054123 15688.0 256.041168 6204.0 257.049072 126383.0 262.064392 60084.0 271.064667 1021056.0 299.05957 2320937.0 404.116577 4023.0 422.127319 18545.0 437.222321 3570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121791 PEPMASS=420.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-3-7-15(8-4-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-5-9-16(29-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=RRKBNQJUZYXCMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121791 SCANS=19356 52.74884 2267.0 55.040051 2362.0 57.975189 90460.0 65.014099 111369.0 65.998077 66640.0 67.524078 2535.0 68.01371 6188.0 92.025352 50922.0 92.031418 5019.0 93.009171 5723.0 96.986183 4066.0 107.037498 3215.0 112.044281 2976.0 118.679047 2736.0 131.060471 3646.0 135.032059 2969.0 146.024704 22004.0 155.061554 622564.0 156.056595 13147.0 179.00441 15067.0 182.072021 37458.0 187.033829 21265.0 194.02803 58384.0 197.059311 47964.0 198.06662 10025.0 214.045517 5224.0 225.078186 579720.0 228.023773 17066.0 236.069717 4548.0 240.054932 2957.0 241.073334 11530.0 255.034561 171754.0 256.042511 210202.0 257.050201 120015.0 269.051147 19000.0 271.065399 40218.0 283.713654 2841.0 297.044189 34405.0 331.107269 24537.0 346.129883 19416.0 420.113464 222022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121792 PEPMASS=444.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-3-7-15(8-4-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-5-9-16(29-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=RRKBNQJUZYXCMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121792 SCANS=19357 51.692921 2671.0 53.44331 3034.0 53.834961 2821.0 68.943062 2855.0 69.573082 2833.0 71.321442 3034.0 73.025963 2927.0 76.897903 3182.0 77.091141 3242.0 82.403397 4286.0 92.384003 3679.0 96.281693 4115.0 131.933792 3441.0 208.660385 11535.0 249.075363 13912.0 279.030792 174179.0 280.039185 51505.0 289.070404 5766.0 321.041809 20299.0 342.69696 3175.0 429.085297 4318.0 443.602661 24618.0 444.109894 5683203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121793 PEPMASS=841.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-3-7-15(8-4-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-5-9-16(29-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=RRKBNQJUZYXCMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121793 SCANS=19358 65.014053 26587.0 65.105568 3447.0 65.998222 13642.0 82.408669 3951.0 87.557762 3667.0 92.025146 7514.0 99.219414 3811.0 104.295036 4636.0 155.061005 124500.0 155.074127 4977.0 182.072098 5775.0 194.028061 4921.0 197.059326 6873.0 208.680481 18112.0 225.078033 99489.0 255.034668 24793.0 256.042145 45374.0 257.048798 24772.0 331.10733 5064.0 345.771484 3746.0 420.113556 182844.0 547.759155 4111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121794 PEPMASS=384.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-5-3-2-4-8(9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=KXCHENNUMCVPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121794 SCANS=19359 50.809349 2640.0 57.04517 11377.0 63.364689 2954.0 81.355461 2947.0 84.985619 29009.0 104.289703 3533.0 105.736427 2819.0 106.039993 7467.0 107.023872 6690.0 108.055618 13086.0 111.04248 5628.0 124.050461 16167.0 125.016167 5453.0 126.011993 3529.0 127.035179 38126.0 130.028549 6618.0 132.044205 5355.0 133.05127 20517.0 134.038818 2631.0 134.059494 4207.0 137.045731 102782.0 139.991272 42991.0 144.043884 4592.0 146.006317 3482.0 149.045654 101152.0 150.035385 17387.0 150.053482 141833.0 150.995468 26762.0 151.061401 309868.0 152.027649 12276.0 152.088913 2859.0 153.022598 21458.0 154.007126 12799.0 154.046265 89944.0 159.041779 6920.0 161.045273 21642.0 162.053421 73140.0 163.061234 127532.0 168.022675 89708.0 170.038574 17737.0 174.052322 19507.0 177.023071 13904.0 179.055588 4080.0 181.017746 940122.0 182.025742 43969.0 183.03392 10855.0 185.044632 3940.0 186.033142 6956.0 194.026337 7299.0 195.033478 2116139.0 195.797867 3310.0 200.031464 5782.0 213.044861 25803.0 214.013397 4805.0 222.044205 11611.0 223.028259 2230837.0 228.021637 24319.0 236.059921 17914.0 241.732071 3374.0 242.038239 7594.0 256.018066 16278.0 269.049011 11563.0 281.037994 4480.0 292.766479 3829.0 296.059845 5803.0 297.044495 3867.0 309.031403 14865.0 317.499329 3169.0 324.054565 214030.0 326.052216 4281.0 344.060699 149945.0 366.061707 5851.0 384.072845 167628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121795 PEPMASS=382.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-5-3-2-4-8(9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=KXCHENNUMCVPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121795 SCANS=19360 56.182091 2541.0 57.975021 16901.0 65.125359 2301.0 65.746452 2139.0 70.122139 2291.0 79.029892 15293.0 92.393944 3700.0 105.124809 2513.0 122.03582 3050.0 134.023972 8644.0 137.046555 9630.0 138.013077 47169.0 147.030914 4744.0 149.046844 95844.0 152.029587 3162.0 164.057755 10141.0 165.042023 10152.0 176.99942 5539.0 179.003525 43927.0 180.011353 182573.0 181.01915 310389.0 185.032288 2701.0 193.01886 4283.0 195.034134 19598.0 199.025146 17794.0 204.009705 2811.0 216.081833 2784.0 221.013824 24494.0 232.005188 15592.0 250.686691 2366.0 300.88501 3358.0 308.077148 21908.0 382.059235 118858.0 382.11441 5242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121796 PEPMASS=406.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-5-3-2-4-8(9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=KXCHENNUMCVPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121796 SCANS=19361 65.319847 2695.0 77.579193 2677.0 90.771599 2816.0 92.378067 3523.0 108.968246 2732.0 136.211365 2750.0 143.272003 2939.0 181.017288 5924.0 202.999512 17096.0 204.00708 71314.0 207.481201 2666.0 324.054504 79377.0 346.036499 115748.0 346.084106 4482.0 366.042664 388529.0 386.047913 23455.0 406.055237 2908798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121797 PEPMASS=765.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-[2-(trifluoromethyl)phenyl]acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2C(F)(F)F)nc2c(O)ncnc21 INCHI=InChI=1S/C15H12F3N5O2S/c1-23-12-11(13(25)20-7-19-12)22-14(23)26-6-10(24)21-9-5-3-2-4-8(9)15(16,17)18/h2-5,7H,6H2,1H3,(H,21,24)(H,19,20,25) INCHIAUX=KXCHENNUMCVPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121797 SCANS=19362 57.081421 3339.0 72.085213 3024.0 79.192436 3831.0 92.397324 3508.0 102.050293 3810.0 131.999802 2869.0 149.046768 6594.0 151.343506 3483.0 180.0103 25221.0 181.018921 37495.0 183.738174 3540.0 283.305023 3854.0 382.059021 41301.0 440.357117 3514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121798 PEPMASS=724.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-formyl Rifamycin SV CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1 INCHIAUX=BBNQHOMJRFAQBN-UPZFVJMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121798 SCANS=19363 104.295563 5304.0 108.045052 6947.0 112.985641 97748.0 121.052567 5453.0 123.072868 6648.0 123.081558 119208.0 136.076721 117110.0 157.065964 8699.0 164.07225 45106.0 174.032288 5710.0 175.039688 9661.0 187.039459 12045.0 188.049423 7934.0 189.042694 31161.0 190.026917 6444.0 190.051376 5507.0 193.493088 5023.0 200.033798 6454.0 200.071106 42282.0 201.055756 31677.0 202.027786 7580.0 202.050781 28822.0 203.034393 22180.0 204.067047 6907.0 214.027451 6821.0 215.035889 41208.0 216.044632 14322.0 216.065094 68435.0 217.038483 33303.0 218.045685 59011.0 220.664276 5834.0 226.050888 47592.0 227.034851 10839.0 227.058792 22738.0 228.042328 23199.0 228.064972 44367.0 229.052689 150238.0 230.044327 47040.0 231.029236 9903.0 240.040298 5592.0 242.021591 10386.0 242.04718 23676.0 243.030396 58846.0 243.055679 23528.0 243.068237 17308.0 244.037735 16144.0 244.0616 388630.0 245.046646 111706.0 248.960892 25608.0 249.029587 36352.0 254.044647 55534.0 255.029297 29340.0 255.056061 8222.0 256.036163 57411.0 256.063568 22455.0 257.046143 549686.0 258.053619 90575.0 259.023254 4814.0 259.061523 22199.0 267.064911 6002.0 269.045166 20356.0 270.040802 102426.0 271.054169 224320.0 272.056671 4338306.0 273.036591 47675.0 273.065887 25263.0 279.066193 21734.0 281.044708 5499.0 281.08197 21371.0 282.041107 9045.0 283.023834 12070.0 283.058594 8998.0 284.024567 11463.0 284.061798 43088.0 284.332001 5986.0 285.040436 606758.0 285.069885 28111.0 286.048157 329343.0 286.08374 11457.0 287.054901 35550.0 294.077942 9873.0 295.060669 31219.0 296.056091 60177.0 297.075836 34329.0 298.037964 47563.0 298.082672 65613.0 299.048737 72776.0 299.092468 53998.0 300.051453 3404217.0 301.062012 87863.0 302.042633 28536.0 304.063324 8749.0 305.076447 6517.0 305.116272 5949.0 306.078003 24546.0 307.056458 6785.0 308.061981 26317.0 309.040314 9037.0 309.076385 112601.0 310.04245 9862.0 310.073975 29470.0 311.053406 49797.0 312.054077 9070.0 313.072388 7424.0 316.947021 42285.0 318.039581 11067.0 318.081085 22423.0 319.090576 9227.0 320.094727 9758.0 321.074982 33019.0 322.076935 91103.0 323.050171 16658.0 323.091187 10352.0 324.057953 66308.0 325.070953 120297.0 326.029633 22013.0 326.076416 99470.0 327.038666 136495.0 327.087311 68963.0 330.077484 11992.0 332.05542 7176.0 332.095367 7745.0 333.069122 9118.0 333.11142 27197.0 334.071625 18189.0 335.091797 55322.0 336.049377 10752.0 336.093109 54889.0 337.064148 55092.0 338.071228 116810.0 339.076294 68592.0 340.048096 30185.0 344.093872 7978.0 345.075836 6687.0 346.073059 58291.0 347.081146 60060.0 348.087219 66894.0 349.066132 96686.0 350.063843 68874.0 350.112183 20471.0 351.080566 98182.0 351.124115 7120.0 352.083099 34260.0 353.053925 20271.0 354.062103 48540.0 355.072357 7957.0 355.119263 11963.0 358.110565 18340.0 359.082184 8358.0 360.087311 77691.0 361.107086 62536.0 362.063568 6776.0 362.106781 27444.0 363.085052 137432.0 364.084808 252840.0 365.090302 85599.0 366.097992 27486.0 367.068787 9534.0 374.108032 69844.0 375.072632 50879.0 376.074036 99483.0 376.12149 63403.0 377.095367 80910.0 378.10083 440588.0 379.117371 255973.0 380.07431 10244.0 383.113861 23197.0 384.120941 9921.0 384.93692 12188.0 386.109741 7200.0 388.081818 51743.0 389.095184 36663.0 391.063934 7787.0 391.115112 8602.0 392.071594 28789.0 392.123566 79253.0 393.079742 161854.0 394.136932 13580.0 402.099182 21896.0 403.107086 23385.0 404.114807 145438.0 406.090118 63556.0 407.106537 90876.0 408.109161 12088.0 409.126831 7049.0 420.113495 7320.0 421.119629 61145.0 422.124329 75332.0 423.133789 27708.0 450.11676 7912.0 451.129242 8641.0 465.143158 7307.0 480.165527 7735.0 507.202026 9923.0 535.226318 7288.0 579.254333 6649.0 589.236633 44717.0 603.251038 24837.0 604.252808 9221.0 621.264282 12722.0 632.250916 69244.0 635.286987 6672.0 649.258911 6461.0 663.276611 10254.0 664.273499 40233.0 665.28241 12503.0 692.271851 546670.0 696.288208 5187.0 706.28479 23366.0 724.298889 9362005.0 938.068542 6264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121799 PEPMASS=748.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-formyl Rifamycin SV CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1 INCHIAUX=BBNQHOMJRFAQBN-UPZFVJMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121799 SCANS=19364 53.039028 7291.0 55.054691 22221.0 59.049549 6928.0 65.039047 7892.0 66.721779 5105.0 67.054619 89286.0 69.033882 19695.0 69.070183 38809.0 70.254517 3603.0 79.054512 34271.0 81.070007 39535.0 82.374184 4519.0 83.0494 6585.0 83.085953 3760.0 83.281662 3254.0 85.306877 3852.0 87.043983 15941.0 91.054352 50011.0 93.070091 56869.0 95.01033 5492.0 95.049454 33788.0 95.085632 223167.0 97.064812 20608.0 105.069847 53662.0 107.08551 87205.0 109.064751 63330.0 109.101227 19380.0 111.080368 5518.0 117.069603 5237.0 118.619858 3570.0 119.085213 28658.0 121.064651 7747.0 121.101189 20424.0 123.080322 88643.0 125.096199 14623.0 133.101074 14914.0 135.08075 30330.0 135.116852 5098.0 136.310349 3971.0 145.061844 8373.0 145.101059 15256.0 147.116379 5745.0 149.096481 3640.0 151.075027 24810.0 161.095078 5470.0 163.111496 19172.0 175.073242 6428.0 177.08905 6542.0 190.083862 17130.0 210.135284 4811.0 295.044312 5301.0 308.030304 6861.0 318.206329 5057.0 323.039154 36974.0 324.049011 5380.0 361.197662 4411.0 462.249664 5091.0 602.232422 7851.0 603.245544 4944.0 656.245483 44822.0 660.27063 4094.0 662.259338 15949.0 688.270691 66953.0 689.278809 15764.0 716.267578 327895.0 720.300232 15944.0 730.285095 17768.0 748.29303 1210600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121800 PEPMASS=770.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-formyl Rifamycin SV CollisionEnergy:205060 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)N=C(O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C INCHI=InChI=1S/C38H47NO13/c1-16-11-10-12-17(2)37(48)39-28-23(15-40)32(45)25-26(33(28)46)31(44)21(6)35-27(25)36(47)38(8,52-35)50-14-13-24(49-9)18(3)34(51-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3,(H,39,48)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1 INCHIAUX=BBNQHOMJRFAQBN-UPZFVJMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121800 SCANS=19365 60.5163 3615.0 62.982159 7153.0 67.054703 11801.0 90.976799 6260.0 92.349274 4193.0 95.085617 22174.0 103.012833 13905.0 104.991867 5393.0 107.085587 14440.0 109.064613 7230.0 123.080254 4198.0 152.65715 3214.0 184.069901 3269.0 209.355301 5700.0 212.066635 5299.0 266.894318 4131.0 267.120575 5718.0 293.13736 5394.0 303.0177 3931.0 303.396576 5098.0 310.104614 4316.0 316.020386 7074.0 317.026398 13891.0 325.161621 45025.0 330.011444 6220.0 345.022156 24629.0 346.028992 50989.0 410.060242 3323.0 415.208466 17715.0 447.234772 41053.0 450.093506 19908.0 468.103027 60072.0 496.099762 13062.0 547.448975 3803.0 554.138123 4118.0 583.345154 4257.0 596.149048 35136.0 624.214661 6166.0 654.192871 6336.0 678.227661 61344.0 692.242249 6374.0 710.254028 45850.0 720.235229 5411.0 738.24884 301359.0 741.271729 6345.0 770.275391 347768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121801 PEPMASS=531.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-(6-bromo-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)-2-pyraz oline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C26H19BrN4O4/c1-15(32)30-23(17-8-5-9-19(12-17)31(34)35)14-22(29-30)25-24(16-6-3-2-4-7-16)20-13-18(27)10-11-21(20)28-26(25)33/h2-13,23H,14H2,1H3,(H,28,33) INCHIAUX=JLUALTVFLLOANS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121801 SCANS=19366 78.046417 4826.0 84.545197 3082.0 91.054138 17469.0 92.391891 4477.0 94.564102 3012.0 102.045929 22237.0 104.299461 3251.0 115.053978 5774.0 117.057182 5968.0 133.686203 3239.0 136.038834 7058.0 137.046951 22784.0 148.039047 18331.0 151.04985 48578.0 163.005936 3209.0 190.061752 5888.0 203.072495 4326.0 204.081085 12998.0 205.088715 13318.0 214.06517 12447.0 215.072495 33352.0 217.089798 6195.0 219.068069 14566.0 227.073181 12743.0 228.06781 6986.0 232.075104 50585.0 232.099762 44886.0 233.083313 181954.0 239.060699 3762.0 242.083374 31116.0 244.061768 13702.0 244.419983 3253.0 245.085785 22633.0 246.078644 4371.0 247.063416 5479.0 259.086884 3871.0 260.093964 51042.0 281.991547 15116.0 282.986572 3556.0 293.991211 80835.0 294.988922 7660.0 295.993225 3581.0 300.000549 27561.0 304.109344 3988.0 305.987457 3814.0 306.98587 29536.0 309.985779 219565.0 310.993256 162116.0 311.033661 5557.0 312.00119 327141.0 318.116516 13903.0 319.122986 16467.0 320.002136 3997.0 320.105835 3570.0 321.001587 46694.0 322.99115 5900.0 324.001099 215437.0 324.997406 243002.0 325.982056 13974.0 327.010742 4022.0 328.099152 6395.0 329.10672 18937.0 334.116089 4868.0 335.988953 20944.0 338.015991 6766.0 339.012177 269797.0 340.008301 17734.0 343.988617 4371.0 345.100952 26933.0 346.110046 17096.0 347.116638 29411.0 348.996765 59696.0 366.023315 6547.0 370.022858 5384.0 378.100525 14525.0 381.013855 14999.0 382.022461 59007.0 383.015717 3849.0 385.01004 3600.0 392.101166 13049.0 397.035309 42597.0 398.014465 37680.0 399.012146 26827.0 407.018768 28857.0 408.02652 14809.0 410.013794 4936.0 411.015625 5096.0 412.03421 16993.0 413.032074 37788.0 423.013306 21201.0 424.025116 16813.0 425.02771 287462.0 426.034851 18253.0 428.008514 3571.0 431.014648 12108.0 438.022034 3826.0 441.022247 7083.0 445.019043 33226.0 455.024017 3803.0 457.028595 7194.0 458.026031 136280.0 461.048126 64969.0 471.04483 31749.0 472.028198 98689.0 489.055267 352699.0 531.065979 1388122.0 547.623901 3469.0 583.065735 3962.0 712.519958 3794.0 828.698303 3479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121802 PEPMASS=529.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-(6-bromo-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)-2-pyraz oline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C26H19BrN4O4/c1-15(32)30-23(17-8-5-9-19(12-17)31(34)35)14-22(29-30)25-24(16-6-3-2-4-7-16)20-13-18(27)10-11-21(20)28-26(25)33/h2-13,23H,14H2,1H3,(H,28,33) INCHIAUX=JLUALTVFLLOANS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121802 SCANS=19367 78.918709 834301.0 98.557747 3023.0 102.505302 2589.0 112.98568 13366.0 136.040787 35821.0 146.025299 11559.0 146.960724 3147.0 155.038712 3638.0 155.331299 3770.0 158.005249 3150.0 162.019638 28500.0 178.051132 13618.0 185.03595 17722.0 248.623917 2813.0 249.053146 2920.0 285.430908 3065.0 294.987213 5246.0 297.987549 49987.0 322.982819 214584.0 345.998199 4244.0 346.985748 4400.0 364.009247 81466.0 410.091888 5018.0 414.011963 3656.0 420.086975 4076.0 438.024567 18981.0 439.007385 4141.0 441.02533 23614.0 442.011627 12809.0 443.005615 6982.0 455.028687 13760.0 457.015808 3939.0 459.034576 15264.0 469.030853 119946.0 470.016052 29034.0 511.043579 5070.0 529.052002 1061370.0 737.125488 3423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121803 PEPMASS=553.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-(6-bromo-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)-2-pyraz oline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C26H19BrN4O4/c1-15(32)30-23(17-8-5-9-19(12-17)31(34)35)14-22(29-30)25-24(16-6-3-2-4-7-16)20-13-18(27)10-11-21(20)28-26(25)33/h2-13,23H,14H2,1H3,(H,28,33) INCHIAUX=JLUALTVFLLOANS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121803 SCANS=19368 56.965229 3986.0 66.751648 3578.0 79.409523 2862.0 81.389488 2948.0 82.408043 3224.0 91.4431 3052.0 97.991547 6632.0 116.001678 14486.0 132.08046 4743.0 134.012573 4412.0 135.370468 3103.0 140.019516 3457.0 178.138138 3871.0 211.548889 3650.0 217.989502 3811.0 312.990265 3475.0 314.810059 3822.0 345.1297 4239.0 369.727753 3742.0 552.541992 139718.0 553.047852 6004556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121804 PEPMASS=1059.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-acetyl-3-(6-bromo-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)-2-pyraz oline CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1N=C(c2c(O)nc3ccc(Br)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C26H19BrN4O4/c1-15(32)30-23(17-8-5-9-19(12-17)31(34)35)14-22(29-30)25-24(16-6-3-2-4-7-16)20-13-18(27)10-11-21(20)28-26(25)33/h2-13,23H,14H2,1H3,(H,28,33) INCHIAUX=JLUALTVFLLOANS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121804 SCANS=19369 151.980484 4558.0 162.019928 21318.0 178.05098 6897.0 180.281387 5290.0 185.035355 20945.0 208.168671 20258.0 237.281876 4867.0 297.988159 55959.0 322.98288 172607.0 364.01001 76957.0 410.017059 6317.0 438.023926 11840.0 439.012665 6155.0 441.023926 29409.0 442.014557 7940.0 443.004181 29136.0 455.027649 10440.0 459.037231 9874.0 469.031525 132323.0 470.01825 9483.0 529.052124 1238071.0 1758.105713 5475.0 1775.352905 5412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121805 PEPMASS=415.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121805 SCANS=19370 59.013302 4009.0 62.155331 2788.0 70.711311 3311.0 71.013527 21575.0 92.36425 3517.0 93.034348 5527.0 105.034752 25800.0 112.196198 4065.0 117.034447 19457.0 118.635902 3488.0 132.021729 6979.0 133.029465 68842.0 136.71611 3070.0 145.02861 11361.0 149.023956 18754.0 174.031937 3139.0 180.057877 6654.0 193.065582 18203.0 195.045135 4177.0 195.081635 12138.0 196.052704 5298.0 201.572388 2917.0 205.067108 5004.0 208.053314 18961.0 208.270081 15271.0 209.061096 25551.0 211.076675 23033.0 220.052979 6170.0 221.060928 28105.0 222.068314 42143.0 223.039078 18238.0 223.076233 119473.0 224.04808 56573.0 235.075272 3576.0 237.055649 51715.0 238.063889 33058.0 239.071304 70389.0 248.049377 5756.0 249.055099 12062.0 252.042725 4560.0 253.050781 100121.0 265.050842 34375.0 266.058411 21867.0 267.066437 2721918.0 277.050537 274680.0 279.065948 41987.0 290.890442 4738.0 291.06604 4651.0 293.045685 32273.0 293.081055 4358.0 295.061157 492371.0 298.048767 17142.0 307.061432 51450.0 307.807343 2732.0 319.060242 6146.0 415.103455 1805237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121806 PEPMASS=415.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121806 SCANS=19371 50.47509 3485.0 59.013241 18783.0 71.013557 41811.0 72.992683 5170.0 89.023811 5129.0 92.391968 4876.0 93.034088 18623.0 104.300713 4354.0 105.028427 2995.0 105.034561 38802.0 117.034348 44327.0 119.049553 4119.0 123.045403 4608.0 132.02153 15015.0 133.029404 130333.0 135.0448 5615.0 145.028961 18873.0 146.037369 4981.0 147.04451 3685.0 149.024139 35140.0 163.039322 4923.0 167.034424 16657.0 173.024261 5109.0 174.031464 6494.0 180.057953 12914.0 180.620682 3436.0 183.044739 3753.0 193.065414 33324.0 194.072601 13290.0 195.046127 4485.0 195.081543 21241.0 196.05307 19924.0 197.060638 14851.0 205.066071 7235.0 208.053787 31268.0 209.060989 66549.0 210.069351 5021.0 211.039902 4465.0 211.076447 36947.0 220.052521 13191.0 221.060638 65848.0 222.068649 76939.0 223.039871 29235.0 223.076263 239329.0 224.047852 136566.0 225.055878 13628.0 232.05307 6561.0 236.047302 5163.0 237.055649 105559.0 238.063522 79091.0 239.071152 137096.0 248.047226 22739.0 249.056488 28512.0 250.061493 4334.0 251.033722 4573.0 252.042114 13368.0 253.050598 229516.0 263.072113 4244.0 265.050934 71427.0 266.057251 47199.0 267.066284 5970159.0 267.383423 4917.0 275.072083 5954.0 277.050385 644589.0 279.065704 96473.0 281.047333 13364.0 291.067596 6509.0 293.045624 59087.0 293.08017 7792.0 295.060883 1029823.0 298.047791 31027.0 305.081024 7211.0 307.060669 116336.0 309.079712 5528.0 319.060791 17055.0 321.076508 5343.0 325.073151 24870.0 331.058563 7473.0 333.076599 3539.0 349.073334 6165.0 398.33548 3911.0 415.103455 3689781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121807 PEPMASS=417.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121807 SCANS=19372 55.018349 14807.0 61.02895 4143.0 69.033829 5203.0 74.030327 4461.0 79.054367 4196.0 85.02845 9255.0 91.054291 42047.0 94.041359 4756.0 95.012947 6903.0 105.033493 23236.0 107.049156 115719.0 109.028557 7336.0 115.054123 3917.0 119.049103 51854.0 121.028526 67373.0 123.043823 19964.0 129.070084 17886.0 130.832108 3578.0 131.049011 38873.0 133.028397 40837.0 134.035934 14532.0 135.0448 39304.0 137.023422 7857.0 141.069595 5419.0 145.028473 57437.0 145.064529 7014.0 146.036133 15287.0 147.044144 40178.0 149.023407 49336.0 151.039078 24826.0 153.069412 16486.0 157.06485 40276.0 159.04303 5282.0 160.052277 3986.0 161.023575 47021.0 161.058884 6032.0 162.030609 4671.0 163.039581 29071.0 165.069778 53604.0 166.078323 15874.0 167.034271 30363.0 167.085449 42943.0 169.064346 13986.0 170.036285 23439.0 171.04361 14803.0 171.078613 4423.0 173.023285 7286.0 173.05986 4472.0 175.038773 20814.0 177.070114 29790.0 178.077545 4454.0 179.017593 6215.0 179.03389 82527.0 179.085678 15728.0 181.010635 4536.0 181.06485 25311.0 182.073303 6346.0 183.080643 37640.0 185.05928 20774.0 185.096634 5888.0 185.360657 4585.0 187.038666 5312.0 189.054947 18871.0 190.077454 5970.0 191.034393 5018.0 191.08548 16770.0 193.064163 6595.0 194.071686 26471.0 195.044861 38372.0 195.080338 107772.0 197.059647 20853.0 198.067337 23762.0 199.039185 14239.0 199.075256 15545.0 200.045731 7136.0 205.064056 3859.0 207.080566 18885.0 208.088272 5379.0 209.095367 17492.0 210.068329 7719.0 211.075211 44733.0 213.090683 46330.0 215.085953 8968.0 218.072479 8650.0 219.080353 21883.0 221.060822 20117.0 222.067245 16035.0 223.075302 154006.0 223.111816 16278.0 225.054169 21288.0 225.090256 32972.0 226.062088 38584.0 233.095169 17481.0 235.074707 14660.0 236.08313 30293.0 237.053284 4444.0 237.092117 43359.0 239.070145 492440.0 240.078018 389489.0 241.085846 94525.0 247.075546 33620.0 249.053955 6635.0 249.09082 8067.0 250.062759 8732.0 251.073807 48824.0 251.10582 68875.0 252.078171 40746.0 253.086349 29712.0 254.057343 4874.0 255.065857 40183.0 261.090729 16746.0 263.069885 37658.0 264.078125 23122.0 265.085754 32845.0 267.065155 2389465.0 268.072906 1656556.0 269.080322 129853.0 270.050751 6069.0 274.064789 4297.0 275.069824 15591.0 277.085052 16810.0 279.013458 5376.0 279.065308 383252.0 279.100433 27998.0 281.080597 608739.0 283.06073 4761.0 289.085663 39619.0 291.065369 27513.0 292.072937 120354.0 293.080719 164751.0 295.059845 38521.0 295.096252 33192.0 296.069366 4826.0 297.075623 2474779.0 300.062744 16444.0 305.080536 47505.0 306.087189 14139.0 307.059875 66175.0 307.095886 554172.0 308.066437 5185.0 309.075562 87704.0 311.091736 41425.0 317.080139 15811.0 319.060333 6856.0 321.075562 423030.0 323.090302 18285.0 327.08609 61315.0 333.0755 31851.0 335.090942 91911.0 339.086334 24327.0 345.077637 7620.0 351.085876 415840.0 363.086029 215394.0 381.096588 551517.0 393.858429 3902.0 399.1073 1003917.0 417.117767 2604563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121808 PEPMASS=417.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121808 SCANS=19373 55.018219 3943.0 55.268051 3414.0 57.033859 5409.0 61.02903 4280.0 63.600471 3331.0 67.728477 3445.0 78.507874 3503.0 79.054298 4685.0 79.736443 3414.0 81.033173 3682.0 82.394028 4318.0 83.013161 3182.0 85.028549 7403.0 91.054283 22950.0 94.041206 6036.0 95.012459 4049.0 99.556068 3300.0 105.033241 15237.0 107.042572 3718.0 107.049217 73708.0 119.049057 37792.0 121.028236 43738.0 123.043823 13566.0 129.069214 16073.0 131.048859 21713.0 133.028381 20225.0 134.035995 4018.0 135.043991 28927.0 141.069229 5252.0 145.028534 37445.0 145.06543 6092.0 146.036453 7352.0 147.043945 24611.0 149.0233 34380.0 151.038925 15147.0 152.061539 5380.0 153.069717 6807.0 155.085358 8341.0 157.064835 34536.0 161.02298 37516.0 161.059021 3914.0 163.038712 18848.0 165.069931 32183.0 166.078278 3642.0 167.033463 20355.0 167.04805 5006.0 167.08548 32009.0 170.035614 18397.0 171.043686 8225.0 173.059494 5831.0 175.038467 16330.0 177.069534 21189.0 179.033798 52303.0 179.085052 5164.0 181.064468 17093.0 182.073257 4986.0 183.080261 19292.0 185.059525 6212.0 185.095459 5177.0 189.054092 5678.0 190.076614 4722.0 191.084869 6586.0 194.072021 22159.0 195.045197 23721.0 195.080246 82588.0 197.059357 13279.0 198.067108 7429.0 199.037903 4727.0 203.033859 4225.0 205.06427 5405.0 207.080139 8287.0 208.088547 6557.0 209.095703 14633.0 210.067841 8527.0 211.075516 27562.0 212.082916 4138.0 213.055145 4622.0 213.089798 30812.0 215.085541 15186.0 218.071915 5331.0 219.079651 13770.0 221.060303 17093.0 222.066284 6906.0 223.075241 116674.0 223.112061 7672.0 225.054749 13567.0 225.090912 29497.0 226.061935 28795.0 231.078918 3909.0 233.095505 7386.0 235.075531 13993.0 236.082764 22569.0 237.090958 36103.0 239.06987 359788.0 240.077759 293576.0 241.08548 70329.0 247.075562 14221.0 249.05423 5996.0 250.062225 7545.0 251.074005 33884.0 251.105484 50839.0 252.077789 28962.0 253.086197 21733.0 254.057068 4550.0 255.064835 28828.0 256.338165 3802.0 261.090454 13192.0 263.070648 32987.0 264.077454 6263.0 265.085266 22210.0 267.064789 1852136.0 268.072571 1162008.0 269.080139 86912.0 270.051239 4316.0 277.087891 3917.0 279.064941 281492.0 279.099854 18447.0 281.080292 446519.0 283.061768 4038.0 289.085388 34416.0 291.065094 18254.0 292.072479 78891.0 293.080627 116360.0 295.059143 35454.0 295.095917 22334.0 296.06897 5891.0 297.075287 1791112.0 297.89386 4226.0 300.063354 14248.0 305.080536 24157.0 306.089294 7153.0 307.059998 43275.0 307.095764 414038.0 308.067444 5766.0 309.075287 77241.0 311.090973 30900.0 317.079254 5310.0 321.075073 290410.0 323.091095 15685.0 325.069885 4379.0 327.086273 42169.0 333.074249 22250.0 335.090729 79109.0 339.087341 15364.0 345.075958 6893.0 351.085602 281078.0 363.085968 139124.0 381.096191 368015.0 399.106842 750388.0 417.117218 2025537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121809 PEPMASS=439.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121809 SCANS=19374 53.103981 2872.0 55.169781 3142.0 63.650021 2886.0 79.561562 2540.0 82.382973 2581.0 102.628662 2932.0 104.267738 3165.0 134.066742 3172.0 143.031387 6311.0 160.846741 2613.0 194.289474 2512.0 199.422546 2700.0 252.518539 2841.0 283.469879 2834.0 319.057831 72730.0 327.952911 2652.0 349.068054 30419.0 366.956024 3124.0 403.07959 4841.0 411.943573 3206.0 421.088776 39693.0 434.772522 2718.0 439.099915 2262644.0 457.111847 10857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121810 PEPMASS=439.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121810 SCANS=19375 55.900879 2523.0 60.537369 2327.0 63.329079 2527.0 82.401642 3691.0 91.636726 2300.0 118.655853 2998.0 136.212173 3269.0 177.591339 2587.0 182.869568 2522.0 185.396667 2508.0 200.223694 2565.0 260.130829 2356.0 319.057312 15058.0 334.371582 2416.0 349.067871 3496.0 421.08728 3616.0 439.099213 532753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121811 PEPMASS=415.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121811 SCANS=19376 84.209137 2370.0 92.381126 2638.0 93.03476 3586.0 103.981194 2844.0 105.034737 3138.0 117.035072 3053.0 129.884003 2348.0 133.029694 9136.0 134.029968 2491.0 182.918839 2897.0 193.06572 5633.0 207.475372 2471.0 209.061356 3548.0 213.076859 3547.0 221.061813 4018.0 222.068787 10601.0 223.076172 18635.0 224.047791 12616.0 237.056061 13059.0 238.063095 3827.0 239.07103 14540.0 241.673859 2660.0 249.051956 2618.0 253.051331 20130.0 254.552307 2533.0 265.051086 3105.0 267.066528 530694.0 277.050537 55599.0 279.066284 5149.0 279.592621 2811.0 293.045776 4028.0 295.061432 124734.0 307.062256 3599.0 346.879272 6060.0 415.103516 362722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121812 PEPMASS=831.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12 INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2 INCHIAUX=HKEAFJYKMMKDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121812 SCANS=19377 73.96785 3615.0 80.218773 3373.0 92.39286 4184.0 118.67778 3333.0 136.235565 3563.0 267.065948 154737.0 274.931274 4131.0 277.050049 6120.0 295.061401 27704.0 307.061615 4313.0 415.103271 136171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121813 PEPMASS=559.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHISANTERIN A CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2OC(=O)c1ccccc1 INCHI=InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3 INCHIAUX=UFCGDBKFOKKVAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121813 SCANS=19378 59.049358 5016.0 69.515022 3447.0 72.242073 3332.0 75.044144 13608.0 87.423073 4757.0 136.215714 4841.0 145.064713 4264.0 175.667068 3418.0 181.064514 6470.0 182.072601 3869.0 195.080734 7589.0 197.059875 3980.0 197.095566 5479.0 198.067184 7237.0 199.07428 7123.0 207.079788 14406.0 208.05014 3617.0 208.087677 4205.0 209.059509 6028.0 209.095566 8631.0 210.066879 14665.0 211.075226 29267.0 211.111008 5424.0 212.082504 4660.0 213.053848 4547.0 213.089981 8510.0 220.085846 4205.0 221.095703 6956.0 223.074615 14837.0 224.082153 20730.0 225.05423 6314.0 225.090378 23294.0 226.062195 26155.0 226.098206 5421.0 227.069885 44396.0 227.105743 4869.0 228.078506 4609.0 229.085724 6277.0 233.096832 4623.0 235.074875 29143.0 236.082291 19946.0 237.054123 7336.0 237.090225 24806.0 238.062454 14144.0 238.098495 14128.0 239.071487 35234.0 239.10614 40644.0 240.077087 23791.0 241.049881 6666.0 241.085037 68522.0 242.057755 4915.0 242.092972 22639.0 243.064743 6079.0 247.07518 5005.0 248.084 5120.0 249.0914 28422.0 250.062943 4810.0 250.098282 16382.0 251.069733 31305.0 251.105972 18773.0 252.077179 35030.0 252.111221 6470.0 253.048416 6917.0 253.085541 38451.0 253.118942 6302.0 254.057022 21175.0 254.093201 35387.0 254.121994 4178.0 255.064636 47183.0 255.100906 40224.0 256.072601 30252.0 256.106201 5695.0 257.080627 27085.0 258.086243 6996.0 262.097809 18936.0 263.069031 30609.0 263.103027 10587.0 264.077301 14895.0 265.085236 82772.0 265.119415 12561.0 266.060455 5883.0 266.093109 37945.0 266.974365 4808.0 267.065002 41109.0 267.100861 146311.0 268.072388 53337.0 268.108032 29777.0 269.047241 7486.0 269.0802 109145.0 269.116364 38395.0 270.055176 6120.0 270.088013 40482.0 270.118774 6039.0 271.058807 27138.0 271.096069 37159.0 272.070709 5293.0 272.103485 4600.0 273.078125 5013.0 277.085541 30709.0 278.062073 4890.0 278.093414 31284.0 279.064667 21811.0 279.100983 71968.0 280.072205 26616.0 280.1091 37965.0 281.045441 6685.0 281.0802 68303.0 281.11734 32643.0 282.053802 7049.0 282.088043 65209.0 282.124268 38324.0 283.059723 31348.0 283.095764 94311.0 283.132355 16074.0 284.067291 128930.0 284.10321 29956.0 284.134949 4774.0 285.074951 115837.0 285.112244 20998.0 286.083984 13081.0 287.09317 6116.0 291.10022 15515.0 292.107849 14969.0 293.079773 49002.0 293.116913 54626.0 294.088104 38357.0 295.059296 20268.0 295.095764 197756.0 295.129639 9127.0 296.066803 42589.0 296.103973 33275.0 297.074921 80937.0 297.111603 147849.0 297.149475 6503.0 298.049133 4557.0 298.082764 50047.0 298.119812 22774.0 299.054443 32396.0 299.090637 290361.0 299.125427 12681.0 300.061493 32054.0 300.098572 74209.0 301.105865 20465.0 305.078888 16177.0 305.115967 7947.0 306.087555 14249.0 307.096313 21773.0 308.102966 15424.0 308.138855 5501.0 309.074432 51998.0 309.111694 104571.0 310.08252 69938.0 310.11972 51833.0 311.090668 99098.0 311.127533 42649.0 312.060547 17527.0 312.098145 75715.0 312.135345 30158.0 313.068909 31256.0 313.106628 96746.0 313.142456 12394.0 314.077057 23860.0 314.113983 16614.0 315.085022 74740.0 315.12323 22500.0 319.095673 24545.0 320.104248 24737.0 321.075592 5760.0 321.112244 58671.0 322.082916 6269.0 323.090118 6798.0 323.128021 14113.0 324.097107 25085.0 325.106598 387888.0 326.077759 11562.0 326.113983 51142.0 327.085571 218370.0 327.122437 18981.0 328.056824 5321.0 328.093689 7539.0 328.129456 12255.0 329.102478 46307.0 330.108978 5966.0 331.115845 13831.0 334.118378 4662.0 335.127563 14201.0 336.096527 12973.0 336.13797 5562.0 337.104279 32060.0 339.122498 34396.0 340.130096 250549.0 341.100433 77731.0 341.139496 51347.0 342.108704 166101.0 342.155334 4444.0 343.079407 68618.0 343.118011 39122.0 343.155426 15130.0 351.121613 61940.0 353.137482 6300.0 355.156189 6319.0 356.12442 43500.0 357.130859 8713.0 358.104675 33011.0 366.145081 44665.0 367.156128 37358.0 371.148224 582857.0 373.12735 166239.0 382.139618 4418.0 384.156158 6081.0 385.16452 126442.0 397.163879 76833.0 400.145935 7255.0 415.174286 1056477.0 437.156433 688590.0 455.168274 6601.0 478.181915 4936.0 559.193054 592819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121814 PEPMASS=554.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHISANTERIN A CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2OC(=O)c1ccccc1 INCHI=InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3 INCHIAUX=UFCGDBKFOKKVAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121814 SCANS=19379 82.400749 3275.0 104.287987 3285.0 105.033203 19079.0 118.65612 3514.0 183.080017 3559.0 185.044296 2900.0 191.785675 2678.0 202.045181 3050.0 207.079926 2954.0 211.075485 4578.0 223.075165 4521.0 224.081345 4435.0 225.090698 5496.0 226.061417 3521.0 227.069229 12085.0 236.081604 3375.0 238.09906 3693.0 239.069458 6991.0 239.106857 10192.0 240.07515 2983.0 241.086105 18383.0 242.092087 3861.0 249.090607 6218.0 251.06897 13247.0 252.076401 3739.0 253.085022 15360.0 254.093475 6548.0 255.066498 5535.0 255.101761 12212.0 256.070923 3747.0 257.079834 4944.0 262.094604 3686.0 263.068695 12297.0 264.073761 4929.0 265.084717 16975.0 266.091888 5839.0 267.067871 9373.0 267.100922 43720.0 268.072052 13810.0 268.105621 6163.0 269.080383 31911.0 269.116119 11151.0 270.089233 5252.0 271.060242 3452.0 271.095398 7053.0 277.085449 6845.0 278.091095 5889.0 279.066864 5564.0 279.101135 17305.0 280.073914 6203.0 280.10788 12643.0 281.079742 19824.0 281.115906 10918.0 282.087769 19576.0 282.123505 11039.0 283.063812 3603.0 283.095612 22372.0 283.128784 4802.0 284.06665 39108.0 284.101044 7696.0 285.0755 32957.0 285.10907 6023.0 293.07843 17853.0 293.116852 18236.0 294.088257 13674.0 295.060059 8043.0 295.095581 55583.0 296.066406 12131.0 296.103943 6921.0 297.074524 24136.0 297.111664 43831.0 298.081909 17951.0 298.116974 4881.0 299.054596 6788.0 299.090759 70660.0 300.061951 5934.0 300.09906 21163.0 307.096619 4447.0 309.074097 14377.0 309.111328 26995.0 310.081299 20659.0 310.119873 17824.0 311.09024 22872.0 311.128723 11782.0 312.061615 5614.0 312.098419 33728.0 312.134857 11320.0 313.069641 5536.0 313.105469 25709.0 315.084961 21331.0 315.122162 4086.0 319.09671 5545.0 321.110016 19627.0 323.088745 3861.0 324.097473 4193.0 325.106628 120863.0 326.114594 14363.0 327.085358 73874.0 327.12674 5004.0 329.100555 7109.0 337.10672 11989.0 339.121002 7203.0 340.130341 92760.0 341.097778 26383.0 341.139221 12450.0 342.110077 55206.0 343.0784 16460.0 343.118347 15206.0 343.15683 4565.0 351.122162 15917.0 356.124542 12305.0 358.103424 12489.0 366.143097 13977.0 367.152832 14881.0 371.148254 223737.0 373.127472 57123.0 385.165131 34824.0 397.16452 23818.0 415.174408 499300.0 554.181885 3970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121815 PEPMASS=333.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methyl-4-piperidyl 6-nitro-2-oxochromene-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCC(OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1 INCHI=InChI=1S/C16H16N2O6/c1-17-6-4-12(5-7-17)23-15(19)13-9-10-8-11(18(21)22)2-3-14(10)24-16(13)20/h2-3,8-9,12H,4-7H2,1H3 INCHIAUX=NUSUDDUOVSICAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121815 SCANS=19380 52.711788 2412.0 53.039162 4570.0 55.054642 132914.0 55.05756 4696.0 56.049931 6047.0 56.51894 3131.0 67.05439 6172.0 68.04966 3294.0 69.070198 21698.0 70.065407 501121.0 82.065277 6118.0 83.072952 19100.0 96.080643 36798.0 98.096367 1945786.0 98.983437 3393.0 104.301086 2551.0 112.429314 3281.0 146.505478 3027.0 183.646362 2846.0 209.23027 2814.0 222.015625 3970.0 236.01799 30956.0 275.114502 4796.0 295.268921 2925.0 303.108887 3174.0 319.103851 154681.0 333.107208 3243270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121816 PEPMASS=355.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-methyl-4-piperidyl 6-nitro-2-oxochromene-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCC(OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1 INCHI=InChI=1S/C16H16N2O6/c1-17-6-4-12(5-7-17)23-15(19)13-9-10-8-11(18(21)22)2-3-14(10)24-16(13)20/h2-3,8-9,12H,4-7H2,1H3 INCHIAUX=NUSUDDUOVSICAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121816 SCANS=19381 53.039001 4423.0 55.05468 107180.0 56.049919 2477.0 56.613441 2277.0 62.418919 2150.0 67.66954 2486.0 69.070259 15642.0 70.06546 189582.0 83.073273 5787.0 96.080704 25167.0 98.096413 988670.0 140.882309 2266.0 182.76535 2687.0 215.690674 2432.0 217.722763 2611.0 218.868835 11814.0 295.048004 2545.0 308.901123 3353.0 331.917511 3109.0 355.089172 29725.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121817 PEPMASS=130.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carbinol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1c[nH]c2ccccc12 INCHI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 INCHIAUX=IVYPNXXAYMYVSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121817 SCANS=19382 51.023472 4424.0 53.039131 32828.0 58.44804 2269.0 59.11187 2285.0 60.5397 2284.0 71.264427 3309.0 77.039169 12148.0 78.99736 4917.0 88.952591 16083.0 95.049171 22452.0 97.00766 67122.0 99.681519 3000.0 102.04628 12178.0 103.054169 481663.0 104.048653 2912.0 105.044609 3976.0 120.023552 17260.0 128.049423 80735.0 129.057556 5497.0 130.065109 6899803.0 146.059952 60739.0 208.989838 12022.0 262.346375 2964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121818 PEPMASS=130.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carbinol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1c[nH]c2ccccc12 INCHI=InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 INCHIAUX=IVYPNXXAYMYVSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121818 SCANS=19383 51.020721 2332.0 51.023399 3787.0 53.03912 34584.0 73.101212 3275.0 77.038841 10285.0 78.997108 5173.0 86.608788 2502.0 88.952682 20736.0 95.049133 17083.0 97.007668 65985.0 102.046417 9964.0 103.054207 337544.0 118.723587 2681.0 120.023727 22287.0 127.203194 2843.0 128.049438 63311.0 129.05777 5867.0 130.065155 5261724.0 146.06012 46183.0 182.834427 2485.0 208.961395 5795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121819 PEPMASS=412.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][1-(4-methylphenyl)-5-oxopyrroli din-3-yl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O5/c1-14-5-7-17(8-6-14)25-13-16(11-20(25)26)22(27)24-23-12-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10,12,16H,11,13H2,1-4H3,(H,24,27)/b23-12+ INCHIAUX=GOQPLGTZRMHNIE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121819 SCANS=19384 53.039021 17078.0 54.613628 2715.0 55.01828 12499.0 56.66769 3134.0 65.039009 23013.0 65.042397 2972.0 67.054604 2984.0 72.04464 18873.0 75.044197 2729.0 79.054367 39918.0 81.033867 21870.0 81.03862 2568.0 81.069939 27973.0 91.054207 96469.0 92.062073 30583.0 93.069946 57151.0 94.041634 5076.0 95.048882 6117.0 96.05677 18773.0 97.039482 12007.0 100.039291 26834.0 105.057198 4658.0 106.065102 4730.0 108.056969 4898.0 109.064507 35410.0 111.080872 4615.0 113.023193 5251.0 113.059723 4576.0 118.065117 20400.0 120.080673 1759627.0 121.028427 3523.0 122.03614 24714.0 123.043907 3838.0 124.051758 47037.0 125.034363 5953.0 128.046722 18258.0 134.060181 3311.0 137.022888 6840.0 139.075058 70457.0 141.017944 19240.0 141.05455 3536.0 143.070343 3340.0 146.096222 15366.0 148.038757 14912.0 150.054672 5610.0 151.038925 15788.0 152.046677 96235.0 154.061966 19155.0 156.041519 26169.0 156.081085 2889.0 158.096512 11908.0 161.046844 4997.0 164.034424 5527.0 164.070023 3652.0 165.053879 45258.0 167.070541 12090.0 169.085312 4659.0 174.090683 16907.0 178.049301 4782.0 179.057266 17013.0 180.065857 10426.0 185.079254 4020.0 188.083267 4433.0 194.080917 90411.0 195.089767 6119.0 202.086044 84926.0 204.102066 4011.0 211.1073 44074.0 212.067902 12075.0 220.096329 16277.0 235.119003 4223.0 244.107117 13222.0 265.118195 36204.0 266.873993 2899.0 277.118225 6770.0 293.112518 651570.0 305.112152 205159.0 371.475983 3353.0 412.185669 156440.0 426.927704 3249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121820 PEPMASS=410.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][1-(4-methylphenyl)-5-oxopyrroli din-3-yl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O5/c1-14-5-7-17(8-6-14)25-13-16(11-20(25)26)22(27)24-23-12-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10,12,16H,11,13H2,1-4H3,(H,24,27)/b23-12+ INCHIAUX=GOQPLGTZRMHNIE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121820 SCANS=19385 70.029312 24376.0 74.736259 2139.0 77.934029 2719.0 83.024818 9092.0 84.878593 2672.0 96.009354 17991.0 97.016418 2786.0 98.024658 148851.0 99.008018 4606.0 106.066093 4402.0 118.682121 2635.0 120.008636 15312.0 129.006577 34932.0 134.869064 2672.0 147.020142 44908.0 148.003998 230045.0 149.036087 19644.0 160.076599 32896.0 162.019287 10704.0 163.02739 307583.0 164.022354 14876.0 174.092789 3442.0 178.051193 75541.0 179.046387 34481.0 188.071274 16288.0 193.061813 5377.0 194.069077 17415.0 200.071915 28461.0 205.05069 21121.0 209.093613 15209.0 218.080887 3456.0 220.074585 5731.0 247.071747 4209.0 261.052429 3262.0 291.098694 524991.0 395.148102 35921.0 398.275879 2813.0 410.17218 181043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121821 PEPMASS=434.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][1-(4-methylphenyl)-5-oxopyrroli din-3-yl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O5/c1-14-5-7-17(8-6-14)25-13-16(11-20(25)26)22(27)24-23-12-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10,12,16H,11,13H2,1-4H3,(H,24,27)/b23-12+ INCHIAUX=GOQPLGTZRMHNIE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121821 SCANS=19386 64.199532 2438.0 110.537209 2299.0 116.043419 2504.0 118.152237 2725.0 152.065765 2840.0 157.843079 2624.0 235.647659 2593.0 315.093109 3607.0 434.167694 1037019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121822 PEPMASS=456.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl][1-(4-methylphenyl)-5-oxopyrroli din-3-yl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O5/c1-14-5-7-17(8-6-14)25-13-16(11-20(25)26)22(27)24-23-12-15-9-18(28-2)21(30-4)19(10-15)29-3/h5-10,12,16H,11,13H2,1-4H3,(H,24,27)/b23-12+ INCHIAUX=GOQPLGTZRMHNIE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121822 SCANS=19387 53.216808 2139.0 69.734161 2080.0 98.024727 3675.0 148.004181 4282.0 163.02771 13706.0 184.677872 2690.0 209.790009 5132.0 279.845459 2632.0 291.099854 5520.0 298.530487 2351.0 314.395203 2690.0 410.17276 13270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121823 PEPMASS=388.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc([N+](=O)[O-])ccc3Cl)c2c1 INCHI=InChI=1S/C19H18ClN3O4/c1-11-14(15-10-13(27-2)4-6-18(15)22-11)7-8-21-19(24)16-9-12(23(25)26)3-5-17(16)20/h3-6,9-10,22H,7-8H2,1-2H3,(H,21,24) INCHIAUX=RGQSCJJOBRCXLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121823 SCANS=19388 55.75737 3510.0 80.049744 3611.0 82.39518 3268.0 91.054237 16427.0 93.681664 3352.0 103.054024 3512.0 104.280968 3252.0 115.054382 7604.0 117.056999 3327.0 117.069962 14573.0 119.039833 3089.0 128.062241 6632.0 129.069748 22410.0 130.065201 33272.0 131.072845 13331.0 131.084976 4432.0 132.056992 14113.0 132.08075 13618.0 134.741714 3442.0 141.069305 4023.0 142.065903 3076.0 143.073105 69136.0 143.085419 4380.0 144.080765 70354.0 145.065903 3951.0 145.088623 192761.0 146.059952 16750.0 147.067764 21211.0 147.080521 22437.0 156.080719 65718.0 157.088669 282441.0 157.523758 3288.0 157.966751 4307.0 158.060165 150361.0 158.09642 89350.0 159.067871 6271.0 159.081284 3932.0 160.075714 22763.0 160.111618 7006.0 161.083176 11192.0 161.096664 10820.0 162.091354 6201.0 169.976608 17963.0 171.080505 16454.0 171.974167 19317.0 172.075714 68355.0 173.083603 1508441.0 174.091553 42546.0 175.094742 44010.0 183.979401 52930.0 185.377502 3323.0 185.801926 3813.0 185.9767 16705.0 186.091461 31476.0 187.099335 19809.0 187.440842 3910.0 188.106995 4026856.0 202.110489 15055.0 204.117722 3761.0 213.019073 45202.0 227.022141 55832.0 371.077606 23103.0 388.105896 608914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121824 PEPMASS=410.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc([N+](=O)[O-])ccc3Cl)c2c1 INCHI=InChI=1S/C19H18ClN3O4/c1-11-14(15-10-13(27-2)4-6-18(15)22-11)7-8-21-19(24)16-9-12(23(25)26)3-5-17(16)20/h3-6,9-10,22H,7-8H2,1-2H3,(H,21,24) INCHIAUX=RGQSCJJOBRCXLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121824 SCANS=19389 55.839119 2532.0 83.575287 2704.0 92.37426 2614.0 111.332802 2291.0 174.091232 2798.0 188.108337 4453.0 385.053101 2350.0 394.815674 2406.0 410.08786 903373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121825 PEPMASS=386.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc([N+](=O)[O-])ccc3Cl)c2c1 INCHI=InChI=1S/C19H18ClN3O4/c1-11-14(15-10-13(27-2)4-6-18(15)22-11)7-8-21-19(24)16-9-12(23(25)26)3-5-17(16)20/h3-6,9-10,22H,7-8H2,1-2H3,(H,21,24) INCHIAUX=RGQSCJJOBRCXLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121825 SCANS=19390 64.247932 2426.0 82.402313 2814.0 89.418472 2255.0 96.747543 2282.0 116.547157 2361.0 155.985855 102541.0 155.99942 3859.0 174.056259 53871.0 199.976517 12835.0 214.074081 3225.0 229.098404 75301.0 302.770142 2729.0 350.112579 5068.0 386.046997 6207.0 386.101868 16296.0 474.510345 2534.0 706.631836 2961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121826 PEPMASS=432.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]c(C)c(CCN=C(O)c3cc([N+](=O)[O-])ccc3Cl)c2c1 INCHI=InChI=1S/C19H18ClN3O4/c1-11-14(15-10-13(27-2)4-6-18(15)22-11)7-8-21-19(24)16-9-12(23(25)26)3-5-17(16)20/h3-6,9-10,22H,7-8H2,1-2H3,(H,21,24) INCHIAUX=RGQSCJJOBRCXLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121826 SCANS=19391 51.872952 2266.0 53.187199 2303.0 64.147217 2403.0 92.378059 3191.0 98.509033 2447.0 102.86277 2665.0 104.282593 2526.0 148.506012 2855.0 155.985382 13344.0 157.973358 3320.0 209.93959 4794.0 229.098099 26590.0 253.773361 2453.0 295.907349 2486.0 309.146301 2311.0 386.089355 22420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121827 PEPMASS=436.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)19-13-22(28)26(20-8-6-5-7-18(19)20)14-21(27)25-17-10-9-15(2)16(3)12-17/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BGTULKWDGOIOHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121827 SCANS=19392 65.67112 2277.0 99.859169 2678.0 115.05513 2337.0 116.05069 2696.0 120.081482 10008.0 128.050812 23981.0 130.065842 21788.0 136.223328 2535.0 144.045517 93054.0 156.084396 3281.0 158.048065 20297.0 158.059723 21394.0 160.040848 5351.0 174.055801 3168.0 176.07132 9717.0 184.040527 12704.0 199.123978 29687.0 213.103165 33950.0 229.098282 22253.0 240.205338 2975.0 243.114105 4173.0 269.092468 12082.0 305.129456 13152.0 366.332733 3024.0 390.182556 192553.0 503.838409 3271.0 624.806152 2720.0 741.676758 2765.0 877.252686 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121828 PEPMASS=414.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)19-13-22(28)26(20-8-6-5-7-18(19)20)14-21(27)25-17-10-9-15(2)16(3)12-17/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BGTULKWDGOIOHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121828 SCANS=19393 60.143421 3468.0 69.37738 3248.0 79.596786 3007.0 82.389374 3490.0 83.397308 3223.0 91.054062 20011.0 92.057533 7096.0 98.37793 3860.0 104.27446 3409.0 118.64415 4026.0 128.049652 3412.0 130.064774 18450.0 169.615372 3205.0 227.898712 3541.0 231.112289 6530.0 243.113098 4581.0 260.582214 3164.0 271.104614 6243.0 293.088776 18580.0 303.227081 5762.0 321.11441 5044.0 329.301086 3567.0 374.186981 5486.0 396.166565 71924.0 414.177856 6593362.0 416.366058 4922.0 432.191498 6116.0 434.673523 3621.0 436.159119 6808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121829 PEPMASS=390.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)19-13-22(28)26(20-8-6-5-7-18(19)20)14-21(27)25-17-10-9-15(2)16(3)12-17/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BGTULKWDGOIOHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121829 SCANS=19394 59.01339 17716.0 59.275452 2894.0 66.747131 3689.0 80.050209 4112.0 86.061256 3847.0 92.050407 17129.0 92.385178 3769.0 100.07666 13586.0 115.055473 47330.0 116.050499 125875.0 118.029778 4799.0 120.081879 199885.0 128.050598 583780.0 130.066223 508971.0 130.078033 5671.0 131.036926 5685.0 132.045776 30318.0 142.066406 28220.0 143.061508 7381.0 144.045532 1679348.0 146.02475 15545.0 146.060959 24499.0 152.070999 3490.0 156.045761 43889.0 156.069351 36441.0 157.053635 13269.0 157.077087 44581.0 158.048401 188762.0 158.061371 365979.0 160.040466 218349.0 160.055725 6580.0 160.076691 50859.0 167.062088 6356.0 169.077469 13879.0 172.040482 133448.0 174.05658 40921.0 176.071976 105308.0 182.049225 18510.0 183.055878 3962.0 183.093353 20476.0 184.040497 158716.0 189.043015 5434.0 195.09285 16035.0 197.108826 50561.0 198.331039 3047.0 199.124207 297739.0 201.103485 181549.0 201.121002 3611.0 202.051041 75322.0 209.030441 3484.0 213.103485 183844.0 215.118942 40754.0 225.104736 5424.0 227.083542 5810.0 229.098312 295266.0 231.114365 14948.0 237.528656 3426.0 243.113937 128376.0 245.093262 175473.0 269.093262 145481.0 275.103882 172345.0 287.105286 12420.0 298.305756 3218.0 305.129791 551180.0 319.107208 16620.0 319.146576 3672.0 337.120636 22425.0 349.116852 6100.0 390.182831 625073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121830 PEPMASS=392.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)19-13-22(28)26(20-8-6-5-7-18(19)20)14-21(27)25-17-10-9-15(2)16(3)12-17/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=BGTULKWDGOIOHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121830 SCANS=19395 67.879799 2648.0 86.060097 10868.0 105.238777 2333.0 128.04921 44019.0 130.065018 122503.0 133.05217 10136.0 141.106277 3582.0 144.044052 10801.0 146.059952 57986.0 149.023544 2854.0 156.043869 2811.0 158.059814 73701.0 173.070343 12620.0 186.055008 9007.0 191.316376 2455.0 201.065155 5768.0 215.117599 4911.0 231.112259 139765.0 243.112259 100697.0 271.107056 334600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121831 PEPMASS=342.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b11-5+ INCHIAUX=XQFJOCLABBRARJ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121831 SCANS=19396 56.017349 2188.0 58.500431 2797.0 62.455002 2721.0 66.894623 2727.0 69.252258 3096.0 70.560127 2304.0 73.963982 3547.0 79.054367 36756.0 79.737633 3529.0 84.266113 2783.0 88.825531 2933.0 89.039169 2525.0 91.054207 31151.0 92.062363 4980.0 93.057167 12654.0 97.138863 3218.0 102.046402 5004.0 102.871674 2666.0 103.054237 60689.0 105.033379 18984.0 105.069817 72447.0 107.049156 3734.0 115.054123 4109.0 118.040993 14148.0 118.668427 2820.0 119.049156 62343.0 120.04438 45929.0 120.056923 44105.0 121.06469 3269.0 122.06002 3760.0 131.048843 5559.0 132.056931 107565.0 133.028183 52297.0 133.064774 65027.0 135.043747 5711.0 135.080185 17243.0 136.233521 3511.0 146.024704 3408.0 146.035751 19484.0 147.043793 38491.0 148.051727 326619.0 150.055634 3903.0 150.066711 20391.0 152.047531 3888.0 152.070709 6341.0 160.051758 115786.0 161.05954 20529.0 163.075211 900240.0 165.091583 10933.0 176.029129 3303.0 176.0466 109389.0 191.070068 2039896.0 204.063812 3442.0 212.570435 3640.0 292.471924 3318.0 293.213806 2755.0 298.092621 4344.0 310.107513 27856.0 342.132996 598068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121832 PEPMASS=340.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b11-5+ INCHIAUX=XQFJOCLABBRARJ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121832 SCANS=19397 53.31078 2410.0 53.895489 2939.0 65.174873 2048.0 66.231667 2021.0 69.022507 2195.0 70.637558 2399.0 71.034897 2126.0 81.611092 2372.0 83.976547 2209.0 84.952583 2215.0 89.039238 13209.0 92.050194 2566.0 95.050194 3782.0 105.034477 95069.0 117.034187 3810.0 119.050072 13905.0 123.044853 10450.0 130.170639 2274.0 131.037918 2731.0 132.021606 3921.0 133.029343 164579.0 135.03244 42251.0 145.029602 13901.0 147.045059 23315.0 150.055908 68847.0 154.059692 2629.0 159.032516 28272.0 160.016541 5217.0 166.282166 2731.0 173.024216 3258.0 175.039886 3677.0 211.04068 3032.0 223.076141 3251.0 251.06076 3519.0 253.086624 10708.0 254.082626 15587.0 266.055786 9169.0 266.083527 18103.0 267.066742 31901.0 269.070801 3704.0 274.978912 2204.0 281.073242 34355.0 282.076569 31882.0 294.07785 19668.0 296.093506 16544.0 306.076447 9944.0 309.064209 271078.0 310.072357 35079.0 322.071472 13484.0 324.087402 102375.0 325.096039 22120.0 340.118896 650117.0 340.396118 2441.0 364.026459 2834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121833 PEPMASS=386.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b11-5+ INCHIAUX=XQFJOCLABBRARJ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121833 SCANS=19398 62.448601 2302.0 82.415939 3086.0 93.184708 2420.0 104.30793 2648.0 105.034317 4229.0 112.985764 13681.0 113.669922 2383.0 113.988869 3587.0 118.67408 2975.0 133.029526 32948.0 135.031921 4664.0 150.056244 26133.0 266.083771 4910.0 267.066223 10121.0 281.079498 4430.0 282.076965 4793.0 296.093842 4446.0 309.064545 70412.0 310.072266 22558.0 324.087982 108448.0 325.093323 2822.0 340.11908 208853.0 453.824219 2448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121834 PEPMASS=364.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C19H19NO5/c1-23-16-10-4-13(12-17(16)24-2)5-11-18(21)20-15-8-6-14(7-9-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)/b11-5+ INCHIAUX=XQFJOCLABBRARJ-VZUCSPMQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121834 SCANS=19399 50.07922 2483.0 54.698151 1997.0 73.595123 2512.0 99.412407 2404.0 104.289993 2270.0 137.021942 2745.0 139.751373 2526.0 154.741669 2279.0 157.146927 2808.0 184.309036 2281.0 363.795837 10035.0 364.114929 250174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121835 PEPMASS=278.152 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-(4-methoxy-3-{[4-(2-methoxyphenyl)piperazinyl]methyl}phenyl)-1,2,3,4-t etrahydrobeta-carboline-3-carboxylate CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(OC)c(CN3CCN(c4ccccc4OC)CC3)c2)N1 INCHI=InChI=1S/C33H38N4O4/c1-4-41-33(38)27-20-25-24-9-5-6-10-26(24)34-32(25)31(35-27)22-13-14-29(39-2)23(19-22)21-36-15-17-37(18-16-36)28-11-7-8-12-30(28)40-3/h5-14,19,27,31,34-35H,4,15-18,20-21H2,1-3H3 INCHIAUX=BUPGXESRUZFQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121835 SCANS=19400 50.986111 2936.0 56.0499 20191.0 69.979408 2666.0 74.023956 1037480.0 75.027267 4961.0 91.054367 34707.0 93.070137 4713.0 94.80201 2625.0 95.049088 29276.0 102.054901 1618515.0 103.05822 19748.0 105.069572 14360.0 115.054123 5728.0 117.057419 32174.0 117.069992 5045.0 118.064987 109738.0 120.044533 6631.0 120.080704 19759.0 121.051498 3958.0 121.06485 16717.0 130.065002 272411.0 132.068085 3470.0 132.080658 11226.0 134.060379 5020.0 135.068054 12971.0 135.079376 3894.0 136.075577 19759.0 142.06485 14072.0 143.0728 97144.0 144.080811 64909.0 146.059784 44542.0 148.075516 132174.0 148.088959 4687.0 149.078613 3873.0 150.091187 161789.0 151.092606 3531.0 160.075317 33362.0 162.091278 7195.0 163.086456 14817.0 170.060242 12828.0 172.112167 5359.0 174.091278 80724.0 183.911636 3079.0 188.069778 4114.0 190.10965 32114.0 191.117767 78137.0 192.124512 6914.0 193.132538 4330.0 204.080475 218903.0 205.08667 17854.0 213.922882 6494.0 216.101562 121170.0 217.087341 78563.0 218.095444 80971.0 219.103867 62160.0 220.111359 15380.0 220.618546 23352.0 227.627808 136449.0 228.07962 4933.0 228.129257 11952.0 229.087402 11252.0 230.095978 214985.0 231.103821 535622.0 232.075516 379539.0 232.10994 87649.0 233.07901 30135.0 233.118454 5974.0 234.08934 4978.0 234.128876 57605.0 241.13179 4525.0 244.112381 5461.0 246.089645 31182.0 247.098694 797855.0 248.103287 71606.0 249.113373 4717.0 258.482697 3258.0 261.114594 3591.0 262.122192 464437.0 263.125824 38087.0 264.137726 64692.0 278.15155 14313.0 340.201172 153823.0 341.202515 4843.0 352.201996 3587.0 380.196198 15894.0 422.215576 3693.0 426.236694 12210.0 454.247986 601924.0 455.251801 73020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121836 PEPMASS=555.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-(4-methoxy-3-{[4-(2-methoxyphenyl)piperazinyl]methyl}phenyl)-1,2,3,4-t etrahydrobeta-carboline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(OC)c(CN3CCN(c4ccccc4OC)CC3)c2)N1 INCHI=InChI=1S/C33H38N4O4/c1-4-41-33(38)27-20-25-24-9-5-6-10-26(24)34-32(25)31(35-27)22-13-14-29(39-2)23(19-22)21-36-15-17-37(18-16-36)28-11-7-8-12-30(28)40-3/h5-14,19,27,31,34-35H,4,15-18,20-21H2,1-3H3 INCHIAUX=BUPGXESRUZFQJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121836 SCANS=19401 56.049919 14982.0 61.72224 3318.0 68.049797 4632.0 73.813103 3344.0 74.023972 5718.0 79.054581 5893.0 80.517311 3095.0 88.578239 3418.0 90.249229 3291.0 91.05439 28831.0 93.069908 16599.0 94.131943 3154.0 95.049294 20825.0 96.576981 3671.0 103.054512 5018.0 104.292549 4639.0 105.070168 28968.0 106.065163 6675.0 115.054298 15742.0 117.057182 6933.0 118.064781 28111.0 121.052742 6328.0 121.064903 21393.0 126.145607 3235.0 126.560822 3509.0 130.065247 102676.0 131.060211 21170.0 132.068466 27525.0 132.079025 4917.0 134.059784 8284.0 135.08017 50777.0 136.075638 54702.0 142.065048 62960.0 143.073105 15623.0 144.080688 192601.0 146.059967 38505.0 147.068344 8460.0 148.063461 11679.0 148.075424 174578.0 150.091431 74615.0 157.075928 6044.0 160.075684 37615.0 161.084213 5445.0 162.091705 18617.0 163.085953 27717.0 167.060455 4683.0 168.067459 4832.0 169.075897 335384.0 170.059784 98067.0 172.075729 18915.0 174.05484 28199.0 174.091263 13320.0 180.080399 6512.0 182.059647 14930.0 185.054184 4050.0 185.070786 130578.0 188.071121 17765.0 190.109741 55145.0 191.117752 180832.0 192.065201 34502.0 195.055588 15677.0 197.071411 6637.0 200.070374 4687.0 204.06459 15369.0 204.081406 141045.0 205.088837 44184.0 206.098038 6237.0 213.065689 107026.0 215.081345 15897.0 216.080795 6843.0 217.088364 269540.0 218.096573 186785.0 219.105103 70054.0 220.076385 5816.0 220.095078 11728.0 220.113388 16568.0 221.648407 4243.0 222.09108 15152.0 228.080261 5456.0 229.089401 6364.0 230.096207 323290.0 231.104172 394217.0 232.075638 215421.0 232.111862 134628.0 233.083633 76919.0 233.107651 17902.0 234.090561 30083.0 234.127533 66909.0 241.096207 31811.0 242.095627 18168.0 243.112198 53126.0 244.112671 60816.0 245.08226 21427.0 245.108078 35702.0 246.090881 65274.0 246.115936 30730.0 247.09877 582267.0 248.106842 151828.0 249.114914 20454.0 250.121826 20003.0 256.09964 23379.0 257.08194 27502.0 257.107361 108237.0 258.089966 27951.0 258.115479 64637.0 259.090912 23989.0 259.123413 63204.0 260.106598 241772.0 261.108246 30179.0 261.141846 8047.0 262.122345 180470.0 263.116241 28524.0 264.137665 89038.0 271.123627 7440.0 272.106781 64946.0 273.102325 57294.0 274.109589 98238.0 275.118439 64437.0 276.124695 16082.0 285.103821 4981.0 287.118225 60039.0 288.100098 16574.0 288.129303 7101.0 289.133026 461193.0 290.143036 10412.0 291.112549 6840.0 291.148041 95415.0 300.101135 8520.0 301.095612 6755.0 302.106506 6098.0 317.128906 25293.0 318.113464 6594.0 319.105957 6134.0 319.144073 5465.0 333.122742 8669.0 335.139404 23232.0 346.143799 21970.0 347.139496 4710.0 363.169647 509028.0 365.186829 8005.0 381.180176 4370.0 454.248138 311992.0 471.428345 4346.0 555.295898 1971769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121837 PEPMASS=358.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCSCC)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C20H23NO3S/c1-4-24-20(23)18-13(3)21(10-11-25-5-2)19-15-9-7-6-8-14(15)17(22)12-16(18)19/h6-9,12,22H,4-5,10-11H2,1-3H3 INCHIAUX=ARKVAMJJCGXVMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121837 SCANS=19402 51.4123 2537.0 55.054871 18974.0 58.18811 3206.0 60.55275 3729.0 61.011139 855454.0 66.747658 2725.0 73.591652 2848.0 73.860603 2562.0 80.597054 2501.0 89.042168 2781089.0 90.045563 5447.0 90.229187 2975.0 104.313858 3108.0 130.288605 2564.0 158.013779 3324.0 158.85463 2810.0 170.782013 2956.0 194.097351 4985.0 210.0923 5091.0 222.091339 11184.0 250.085846 38279.0 270.531799 2835.0 312.10553 26032.0 358.146881 22904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121838 PEPMASS=357.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCSCC)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C20H23NO3S/c1-4-24-20(23)18-13(3)21(10-11-25-5-2)19-15-9-7-6-8-14(15)17(22)12-16(18)19/h6-9,12,22H,4-5,10-11H2,1-3H3 INCHIAUX=ARKVAMJJCGXVMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121838 SCANS=19403 55.054649 10202.0 55.390388 2998.0 61.011108 370031.0 62.014481 3659.0 73.973953 3854.0 82.420036 2970.0 89.04213 1476272.0 90.045753 49884.0 90.976883 5433.0 94.869453 2842.0 95.662888 2887.0 102.430473 2582.0 118.684486 3130.0 162.166275 2837.0 164.991058 3331.0 181.088562 12406.0 182.09668 12468.0 196.076584 4789.0 208.076141 27696.0 209.083282 69140.0 210.091156 158425.0 220.934464 3752.0 223.09874 46821.0 224.10582 3479.0 226.086975 4100.0 236.07016 23223.0 238.122223 53528.0 254.080658 69514.0 269.103851 5038.0 282.111816 73404.0 288.922943 3701.0 357.138702 632350.0 363.717834 2920.0 449.989288 3059.0 463.35379 2678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121839 PEPMASS=356.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCSCC)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C20H23NO3S/c1-4-24-20(23)18-13(3)21(10-11-25-5-2)19-15-9-7-6-8-14(15)17(22)12-16(18)19/h6-9,12,22H,4-5,10-11H2,1-3H3 INCHIAUX=ARKVAMJJCGXVMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121839 SCANS=19404 50.15062 2080.0 50.774319 2106.0 55.561878 1999.0 56.200161 2127.0 56.998909 2348.0 59.140671 2577.0 67.193512 2416.0 74.853416 2148.0 84.990547 12343.0 151.997101 2873.0 152.977448 3152.0 172.040222 2503.0 176.639526 2498.0 180.51619 2598.0 189.86058 2188.0 194.061066 82298.0 195.068741 78417.0 208.325607 9049.0 210.056015 2724.0 212.072998 4902.0 223.063751 42148.0 226.051147 4644.0 238.050934 44751.0 239.059311 30824.0 267.090271 333554.0 345.935547 2545.0 355.982513 3524.0 356.132202 77213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121840 PEPMASS=443.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cinobufagin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4CC(O)CCC43C)C23OC13 INCHI=InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 INCHIAUX=SCULJPGYOQQXTK-OLRINKBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121840 SCANS=19405 50.17239 3426.0 51.620571 3580.0 53.039001 44164.0 55.01825 18356.0 55.054649 27401.0 57.00692 3776.0 59.710209 3790.0 65.038887 22302.0 65.488182 2794.0 67.054573 257128.0 68.997353 18780.0 69.033783 4581.0 69.070343 33362.0 77.038597 5386.0 79.054451 249281.0 81.033691 15797.0 81.070053 254070.0 83.04924 15285.0 83.085518 22331.0 85.546951 3845.0 91.054237 257715.0 92.371353 4698.0 93.069908 280576.0 95.012733 6754.0 95.049103 191163.0 95.085518 208449.0 97.028084 6168.0 97.064423 4436.0 103.05423 23695.0 105.033669 4749.0 105.069794 385103.0 107.04908 54338.0 107.085373 277918.0 109.028343 182576.0 109.064743 18942.0 109.101059 84537.0 111.04377 5996.0 113.02388 3424.0 115.054314 23010.0 116.062134 5053.0 117.06974 103460.0 119.04908 14034.0 119.085381 198326.0 121.028236 29587.0 121.064598 60771.0 121.091003 4253.0 121.101013 97721.0 123.043854 106877.0 123.079826 4944.0 123.11689 6227.0 125.023323 7761.0 128.061768 39267.0 129.069626 105633.0 130.077072 17227.0 131.048889 14110.0 131.085388 229117.0 133.064407 34469.0 133.100967 143481.0 133.11171 6289.0 135.043839 21255.0 135.080582 6238.0 135.116653 135595.0 137.022278 3671.0 137.059464 13292.0 137.095978 3534.0 139.038757 19830.0 141.069778 36883.0 142.077408 34978.0 143.085281 122664.0 144.057663 4910.0 144.093018 20097.0 145.064926 29899.0 145.100983 192801.0 146.109177 4219.0 147.043655 14896.0 147.080322 50729.0 147.116562 120613.0 149.023254 32167.0 149.059631 38058.0 149.132309 47991.0 151.038742 194579.0 153.055893 11302.0 153.069672 19236.0 154.077744 16023.0 155.085175 79928.0 156.093719 7728.0 157.064499 88769.0 157.100861 74080.0 158.109863 4179.0 159.043533 4964.0 159.080292 37369.0 159.116516 168890.0 159.130981 6312.0 160.125061 3603.0 161.059311 15013.0 161.095703 13575.0 161.131989 56422.0 163.038788 45235.0 163.075195 7582.0 165.055328 9620.0 165.069763 36517.0 166.077835 15018.0 167.03389 14272.0 167.085129 39542.0 168.093201 21975.0 169.065628 4721.0 169.100845 66233.0 170.108414 3993.0 171.080551 32478.0 171.116516 56484.0 172.124634 5026.0 173.059006 23564.0 173.096054 13974.0 173.132416 50493.0 175.075089 58319.0 175.147507 15713.0 177.054306 30778.0 178.077576 7277.0 179.069412 12856.0 179.085373 23598.0 180.092987 12677.0 181.064468 7666.0 181.100952 57568.0 182.109909 5424.0 183.078918 34550.0 183.115677 57249.0 185.059616 6801.0 185.095901 16163.0 185.132446 32001.0 186.139694 4058.0 187.074768 15988.0 187.147827 239115.0 189.052948 4956.0 189.090958 6251.0 189.163712 7808.0 191.068756 4829.0 193.10083 43097.0 194.072708 4064.0 194.108917 3368.0 195.080826 16116.0 195.116989 38815.0 196.088058 7601.0 197.095657 19735.0 197.13176 21185.0 199.074829 13144.0 199.111572 4508.0 199.147232 29692.0 201.090759 22939.0 201.126831 7856.0 201.163193 5409.0 203.068863 31025.0 203.179123 99447.0 205.101807 6370.0 205.158783 20845.0 207.116425 17902.0 209.062469 3768.0 209.096191 29713.0 209.132263 20504.0 210.397278 7121.0 211.075851 5523.0 211.11113 30627.0 211.148224 21291.0 213.091232 15529.0 213.127823 6632.0 213.163223 28984.0 214.171402 5336.0 215.106247 6047.0 215.178879 106509.0 218.106476 5338.0 219.11702 8240.0 221.095734 6856.0 221.131393 6824.0 222.177353 3365.0 223.11084 6866.0 223.148071 5729.0 225.090347 5941.0 225.127258 5574.0 225.163834 5224.0 227.106552 21769.0 227.178177 5479.0 229.083954 4501.0 229.121658 7421.0 229.156708 4439.0 233.132904 7053.0 233.189789 7269.0 235.111023 5010.0 235.147507 4437.0 237.091385 13828.0 237.128586 6883.0 237.162384 17735.0 239.105988 16109.0 241.122467 12376.0 245.133163 5447.0 247.147522 4846.0 251.179596 31382.0 253.121353 7094.0 253.194672 15605.0 255.101898 7918.0 255.175903 5625.0 257.115662 29313.0 265.121338 4017.0 269.189758 24991.0 271.131989 4259.0 283.132935 6006.0 283.166229 4180.0 301.193848 13238.0 309.219208 4638.0 319.168243 5854.0 319.204437 36579.0 323.199829 19513.0 329.188965 13052.0 337.214661 41822.0 347.199341 129682.0 347.246796 4392.0 355.225494 14509.0 365.210114 323050.0 378.794067 4232.0 383.220734 70268.0 401.231018 70731.0 407.221375 3668.0 425.229065 6585.0 432.383148 3763.0 443.241608 1182511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121841 PEPMASS=465.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cinobufagin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4CC(O)CCC43C)C23OC13 INCHI=InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 INCHIAUX=SCULJPGYOQQXTK-OLRINKBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121841 SCANS=19406 66.729713 2335.0 74.065361 2570.0 74.868637 2465.0 78.426941 2448.0 89.509087 2818.0 91.267906 2946.0 92.368317 3375.0 104.273682 2932.0 118.647202 3189.0 128.706558 2752.0 156.085175 2271.0 161.230545 2504.0 235.186478 2970.0 303.684601 2678.0 330.994293 2590.0 345.487671 2976.0 465.223907 791372.0 483.236023 72903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121842 PEPMASS=477.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cinobufagin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4CC(O)CCC43C)C23OC13 INCHI=InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 INCHIAUX=SCULJPGYOQQXTK-OLRINKBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121842 SCANS=19407 106.374863 2309.0 108.771439 2168.0 127.21563 2220.0 504.649078 2604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121843 PEPMASS=457.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-4-methylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc(OCC(=O)c3ccc(C)cc3)c3c(C)cc(=O)oc3c2)cc1 INCHI=InChI=1S/C28H24O6/c1-17-4-8-20(9-5-17)23(29)15-32-22-13-25(28-19(3)12-27(31)34-26(28)14-22)33-16-24(30)21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3 INCHIAUX=YYXLEPIRHVHMCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121843 SCANS=19408 50.624031 4536.0 53.03923 26633.0 55.01841 15677.0 65.039047 81345.0 67.05471 31065.0 68.987259 3367.0 68.997566 7875.0 73.966179 3540.0 77.038933 5729.0 78.946938 3698.0 79.054604 211254.0 81.033974 5224.0 91.054443 314095.0 92.056396 5937.0 92.06234 79291.0 93.069923 12724.0 95.049263 34306.0 99.156853 3388.0 103.054314 144506.0 104.062019 14261.0 105.069992 2367893.0 109.02887 7283.0 109.064827 58047.0 115.054314 49554.0 116.062042 5481.0 117.070084 97536.0 119.049263 2947520.0 121.064453 6894.0 128.062881 3669.0 129.070023 8078.0 131.049057 5369.0 131.085632 5545.0 133.06488 163529.0 134.072632 88743.0 135.044037 7833.0 136.237122 3618.0 145.064468 5043.0 147.044693 6022.0 148.051498 7874.0 149.059525 30939.0 151.038864 20816.0 157.064117 5101.0 158.003052 3960.0 159.043991 15066.0 161.05986 5761.0 163.038666 34249.0 164.04686 31871.0 165.069733 15111.0 166.077438 5092.0 167.08609 6656.0 169.064392 7545.0 169.101044 7394.0 175.039078 18539.0 176.046906 23563.0 177.054733 51420.0 178.077927 21403.0 179.033691 52647.0 179.085999 8347.0 181.101151 5298.0 187.038773 15952.0 191.03421 16417.0 192.041794 104226.0 192.09346 4704.0 193.049454 59835.0 193.101471 20965.0 195.08136 6173.0 196.087967 4540.0 197.096588 4331.0 203.034012 7257.0 204.040604 5730.0 204.080627 7674.0 205.0495 313327.0 207.028351 4530.0 208.03656 46123.0 208.087982 5743.0 209.096527 6773.0 213.772186 3716.0 219.06543 4912.0 220.075012 6136.0 221.096191 28123.0 232.07518 5127.0 234.092133 17214.0 235.075439 4272.0 237.092865 5675.0 238.09848 6680.0 239.071823 3646.0 239.105347 5365.0 249.090652 26980.0 250.098709 6084.0 251.1073 7744.0 265.084198 11647.0 266.093781 12601.0 276.075989 4958.0 277.085968 34583.0 278.090637 18808.0 279.100861 20451.0 282.087982 4317.0 284.995758 5092.0 291.098053 4868.0 293.080139 5980.0 295.09613 24537.0 305.079865 36594.0 306.088196 24450.0 307.095917 37969.0 323.089966 19182.0 324.099213 23799.0 325.107391 94171.0 328.015228 20446.0 333.774078 3706.0 337.107788 17336.0 366.934845 4008.0 372.009033 6988.0 372.999359 16363.0 388.033783 5298.0 400.015289 3982.0 439.154907 20169.0 457.164429 3820794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121844 PEPMASS=479.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-4-methylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc(OCC(=O)c3ccc(C)cc3)c3c(C)cc(=O)oc3c2)cc1 INCHI=InChI=1S/C28H24O6/c1-17-4-8-20(9-5-17)23(29)15-32-22-13-25(28-19(3)12-27(31)34-26(28)14-22)33-16-24(30)21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3 INCHIAUX=YYXLEPIRHVHMCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121844 SCANS=19409 58.443771 2974.0 103.05307 2865.0 104.303627 3877.0 194.16925 2915.0 351.966309 3284.0 479.146698 3352602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121845 PEPMASS=501.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-4-methylchromen-2-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc(OCC(=O)c3ccc(C)cc3)c3c(C)cc(=O)oc3c2)cc1 INCHI=InChI=1S/C28H24O6/c1-17-4-8-20(9-5-17)23(29)15-32-22-13-25(28-19(3)12-27(31)34-26(28)14-22)33-16-24(30)21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3 INCHIAUX=YYXLEPIRHVHMCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121845 SCANS=19410 75.026154 2497.0 135.044724 21919.0 168.990677 4108.0 175.039505 2552.0 189.019897 3037.0 192.98996 4534.0 201.02066 11191.0 203.034882 28267.0 213.020813 12622.0 216.98877 3209.0 248.085403 3101.0 254.989594 3104.0 266.98761 6168.0 275.072479 10206.0 278.048187 2980.0 278.986786 5008.0 279.103546 3767.0 289.087433 11044.0 290.989044 2756.0 293.08255 10382.0 303.065033 36274.0 304.075378 20945.0 305.081787 18225.0 307.098206 3242.0 317.084045 4146.0 319.09726 22562.0 328.98349 15148.0 335.094543 4520.0 366.977875 4918.0 390.978302 4494.0 394.975739 6055.0 409.144714 10908.0 414.978882 3297.0 416.977631 12910.0 419.13324 3863.0 427.155273 5419.0 437.138794 36392.0 440.976379 6429.0 455.149963 29486.0 460.975494 10983.0 480.977905 15411.0 500.977692 37546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121846 PEPMASS=455.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5,7-bis[2-(4-methylphenyl)-2-oxoethoxy]-4-methylchromen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc(OCC(=O)c3ccc(C)cc3)c3c(C)cc(=O)oc3c2)cc1 INCHI=InChI=1S/C28H24O6/c1-17-4-8-20(9-5-17)23(29)15-32-22-13-25(28-19(3)12-27(31)34-26(28)14-22)33-16-24(30)21-10-6-18(2)7-11-21/h4-14H,15-16H2,1-3H3 INCHIAUX=YYXLEPIRHVHMCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121846 SCANS=19411 51.76009 2659.0 55.471241 2802.0 65.0028 3933.0 67.258003 3155.0 68.995361 12220.0 73.971077 4477.0 82.421257 3405.0 82.444206 3014.0 91.054672 4243.0 92.996063 3459.0 93.656433 2665.0 96.525703 2919.0 117.034508 6125.0 118.992462 6856.0 128.716171 2872.0 131.050262 18510.0 133.029449 14264.0 133.065979 7385.0 135.045273 307805.0 145.029449 12795.0 146.037094 7013.0 147.045135 14076.0 148.016357 14006.0 159.045303 31536.0 161.024719 44672.0 168.987625 3954.0 175.040283 56898.0 176.011292 14460.0 177.019516 25880.0 185.024612 19297.0 187.039978 6016.0 188.04866 3219.0 189.019424 42306.0 190.027344 6266.0 191.035049 16718.0 192.989258 5261.0 199.040817 13500.0 201.019547 111112.0 203.035172 568452.0 205.049896 3796.0 206.022537 5215.0 208.481873 17484.0 209.096893 4536.0 211.076935 3360.0 213.019623 130195.0 216.987885 4159.0 220.037323 4414.0 221.097565 5169.0 223.075943 4146.0 225.092438 11837.0 226.027435 4049.0 227.033981 3405.0 228.042053 4358.0 230.026489 3733.0 231.029694 5229.0 231.082581 4819.0 233.097809 13541.0 235.075989 12428.0 237.092575 17924.0 242.986649 4835.0 247.076538 25453.0 247.112534 5648.0 248.084457 29661.0 249.090912 21535.0 251.072098 6479.0 251.106659 3416.0 254.986542 22358.0 259.077698 5732.0 260.085693 3874.0 261.090637 23283.0 263.070801 13495.0 264.081055 3147.0 265.087524 15544.0 266.092651 3440.0 266.987183 6884.0 272.082794 3757.0 273.095215 4016.0 275.072235 134064.0 275.107269 18743.0 276.079071 24099.0 277.087006 35161.0 279.067566 11264.0 279.10199 74684.0 282.553955 3049.0 289.08725 119242.0 291.065704 27177.0 291.103058 43098.0 293.082184 139751.0 294.090424 29284.0 301.050171 5136.0 301.087006 83558.0 301.977875 3266.0 303.066437 317162.0 304.07431 199238.0 304.983215 12656.0 305.081879 149382.0 305.12149 6641.0 307.060455 5214.0 307.097321 58351.0 316.073975 17097.0 316.982178 16673.0 317.08252 78687.0 317.122009 6111.0 318.089447 49514.0 319.097687 240450.0 321.077484 27347.0 322.084717 112953.0 328.981232 3605.0 333.078796 5634.0 335.092224 25410.0 336.063477 14261.0 336.101471 16708.0 365.393311 3915.0 366.977905 5898.0 381.147858 4008.0 394.975708 5433.0 399.157135 5347.0 407.128693 18157.0 409.144501 108860.0 414.979828 5106.0 419.128754 70534.0 425.139221 5869.0 427.155121 64452.0 437.13913 159457.0 437.206818 5959.0 454.973206 92361.0 455.150238 291061.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121847 PEPMASS=288.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=galanthamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121847 SCANS=19412 53.039162 7544.0 55.01828 309619.0 56.049889 32392.0 58.065559 798491.0 65.079521 5186.0 66.73494 4630.0 67.054489 7124.0 69.034103 5988.0 72.080963 28045.0 73.942619 5522.0 79.054497 19957.0 80.049629 21543.0 81.033684 31923.0 81.070007 25749.0 86.20417 4943.0 91.054314 74432.0 93.069794 79837.0 94.041603 7134.0 94.065536 49549.0 95.048981 5129.0 103.054047 12009.0 105.069832 81642.0 106.065048 5953.0 107.04921 21726.0 109.064682 87895.0 115.053947 10656.0 119.085426 5855.0 120.080009 6864.0 121.064758 31655.0 122.072327 8840.0 123.080002 23922.0 128.061325 38837.0 129.069656 49193.0 131.073624 7201.0 132.080505 61953.0 133.064316 29591.0 133.078308 5385.0 133.088501 56992.0 133.099777 10394.0 134.096497 52384.0 135.0802 164062.0 137.059448 58518.0 138.067215 22951.0 141.069717 41478.0 142.077789 29121.0 143.049179 34081.0 143.085297 95461.0 144.056808 29023.0 145.064499 22443.0 146.072571 25534.0 147.08017 27994.0 150.091202 20492.0 151.075348 42376.0 151.099258 60774.0 152.061783 29759.0 153.069916 98493.0 154.077545 26179.0 155.048645 8774.0 155.085129 47632.0 157.064651 34909.0 157.100464 11928.0 158.072556 30653.0 159.080338 71430.0 160.051987 8160.0 160.088058 45272.0 161.059616 27280.0 161.095932 207972.0 162.067154 67061.0 163.074966 27361.0 165.069489 72130.0 166.077484 153400.0 167.085403 105410.0 168.056671 29752.0 169.064865 69481.0 169.100906 43285.0 170.072525 140021.0 171.080353 140421.0 172.088898 19953.0 173.059464 6147.0 173.09613 23491.0 174.066589 11859.0 175.07515 290794.0 175.111404 177952.0 178.078003 29120.0 179.08519 265879.0 180.056702 21314.0 181.046448 9079.0 181.064545 252969.0 181.100922 223462.0 182.072388 714098.0 183.043793 185700.0 183.080185 88423.0 184.051086 43016.0 185.095871 473749.0 187.075165 54971.0 188.082703 68984.0 189.053207 11991.0 189.070053 25387.0 189.090164 153574.0 190.077957 35576.0 191.067184 8582.0 191.085388 139621.0 193.101776 10378.0 194.072281 82922.0 195.081131 41989.0 196.088379 24462.0 197.060623 122510.0 197.095795 317592.0 198.067276 4003612.0 199.075119 189714.0 200.082199 5452.0 201.090912 32487.0 203.106384 353852.0 206.071457 7091.0 207.079895 122056.0 208.087128 21343.0 209.073135 26917.0 209.095703 362664.0 210.067123 142423.0 210.10318 7878.0 210.127411 21040.0 211.075287 28644.0 211.112106 6596.0 212.082916 51975.0 213.090698 5354390.0 214.062683 44142.0 214.082611 8689.0 215.107513 9242.0 216.077606 47106.0 216.098953 7251.0 220.111298 7243.0 221.096512 8454.0 222.091339 7669.0 223.075439 7111.0 223.098633 11551.0 224.082092 35383.0 225.090637 655805.0 226.097977 30309.0 227.069977 32324.0 227.107346 58368.0 229.085785 64339.0 230.117249 6099.0 231.101151 1441023.0 236.107071 25055.0 238.122467 30392.0 239.106262 34440.0 239.130707 6366.0 240.101456 20041.0 241.121002 18352.0 242.092255 26613.0 245.116257 9434.0 254.116867 105969.0 255.125046 141054.0 257.117218 49583.0 270.148224 833200.0 288.158844 7356943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121848 PEPMASS=310.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=galanthamine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2 INCHI=InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1 INCHIAUX=ASUTZQLVASHGKV-JDFRZJQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121848 SCANS=19413 50.113972 2535.0 51.111641 2600.0 51.700199 2182.0 52.551628 2466.0 63.735291 2306.0 64.01104 2436.0 64.879837 2428.0 124.52317 2569.0 126.192757 2505.0 136.664337 3592.0 253.920563 2744.0 263.905426 20088.0 286.921356 14608.0 294.108093 3614.0 295.11676 3340.0 310.140778 3150711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121849 PEPMASS=339.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(acetylamino)-N-benzylprop-2-enami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccc2c(c1)OCO2)C(O)=NCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c1-13(22)21-16(19(23)20-11-14-5-3-2-4-6-14)9-15-7-8-17-18(10-15)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)(H,21,22)/b16-9+ INCHIAUX=BDWXGEIHUXSMQS-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121849 SCANS=19414 59.26836 3087.0 65.039177 18282.0 65.461319 2394.0 72.515007 2975.0 73.810448 2629.0 84.960022 3987.0 91.054497 1413525.0 104.049561 132327.0 104.281853 3519.0 106.065323 16553.0 107.049049 34676.0 108.080856 544334.0 119.049339 4156.0 132.04451 354859.0 134.059921 20127.0 135.044098 79803.0 146.060364 3178.0 147.044113 154373.0 149.05986 4585.0 150.055145 16463.0 160.039795 26977.0 161.04808 5883.0 162.055054 1909373.0 164.070938 30052.0 174.055344 21845.0 177.054733 141522.0 190.050064 27353.0 192.776581 2903.0 203.080688 7057.0 204.065628 15589.0 206.082596 5303.0 232.060486 941280.0 282.084839 3022.0 287.88858 3254.0 297.123199 21966.0 297.87442 3240.0 302.950012 2843.0 315.884674 6372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121850 PEPMASS=337.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(acetylamino)-N-benzylprop-2-enami de CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccc2c(c1)OCO2)C(O)=NCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c1-13(22)21-16(19(23)20-11-14-5-3-2-4-6-14)9-15-7-8-17-18(10-15)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)(H,21,22)/b16-9+ INCHIAUX=BDWXGEIHUXSMQS-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121850 SCANS=19415 67.382851 2450.0 75.479919 2416.0 93.034576 29970.0 102.034843 3933.0 104.050072 2812.0 106.042397 3491.0 107.050217 57516.0 108.021477 14135.0 114.035049 24645.0 116.049957 5009.0 116.157631 2657.0 119.05024 4146.0 120.044823 2691.0 121.029678 18236.0 123.044502 3087.0 130.03006 37870.0 130.041016 4498.0 130.898315 2580.0 131.037582 167676.0 131.048859 5852.0 132.045441 156127.0 133.029526 20689.0 133.053253 19174.0 134.037247 44402.0 134.060852 39876.0 135.045593 24029.0 144.045395 13789.0 146.024704 5262.0 148.041901 4751.0 148.05304 111121.0 148.076538 81357.0 149.060822 45699.0 151.039963 10487.0 152.248856 2841.0 157.977997 2949.0 158.024536 37685.0 158.037491 9115.0 159.032318 7714.0 159.044449 3154.0 159.056473 79083.0 160.040375 124038.0 162.055939 43695.0 172.886292 13122.0 176.035065 16838.0 176.071396 3496.0 177.05571 213908.0 199.051254 38204.0 200.059601 22646.0 200.880707 13023.0 204.067215 4583.0 213.066376 13605.0 215.455017 2519.0 228.054459 4657.0 275.083221 32247.0 276.091644 10989.0 289.098846 19137.0 290.106812 33615.0 291.114502 16251.0 295.108765 606407.0 319.108643 273658.0 321.090942 3522.0 337.119507 322347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121851 PEPMASS=361.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(acetylamino)-N-benzylprop-2-enami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccc2c(c1)OCO2)C(O)=NCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c1-13(22)21-16(19(23)20-11-14-5-3-2-4-6-14)9-15-7-8-17-18(10-15)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)(H,21,22)/b16-9+ INCHIAUX=BDWXGEIHUXSMQS-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121851 SCANS=19416 74.258263 2971.0 77.475609 2354.0 82.395508 2710.0 84.815514 2807.0 87.087509 2803.0 91.054237 3310.0 104.283157 3940.0 106.873413 2664.0 278.576538 2758.0 290.955322 2582.0 361.115723 2034420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121852 PEPMASS=383.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(acetylamino)-N-benzylprop-2-enami de CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(=Cc1ccc2c(c1)OCO2)C(O)=NCc1ccccc1 INCHI=InChI=1S/C19H18N2O4/c1-13(22)21-16(19(23)20-11-14-5-3-2-4-6-14)9-15-7-8-17-18(10-15)25-12-24-17/h2-10H,11-12H2,1H3,(H,20,23)(H,21,22)/b16-9+ INCHIAUX=BDWXGEIHUXSMQS-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121852 SCANS=19417 55.831638 2515.0 62.289452 2081.0 63.398811 2104.0 82.909607 2385.0 92.389359 2744.0 96.322701 2272.0 131.038177 3582.0 132.045807 3778.0 142.239929 2222.0 144.039917 2371.0 148.053665 2957.0 148.968903 2562.0 157.661713 2237.0 160.040726 4382.0 177.056183 4932.0 220.555298 2362.0 243.804779 2263.0 295.110596 11063.0 319.110046 5109.0 337.119232 33172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121853 PEPMASS=427.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C(O)=NC(c2cc(Br)c(O)c(OC)c2)C(C(=O)OC(C)C)=C1C INCHI=InChI=1S/C18H23BrN2O5/c1-6-21-10(4)14(17(23)26-9(2)3)15(20-18(21)24)11-7-12(19)16(22)13(8-11)25-5/h7-9,15,22H,6H2,1-5H3,(H,20,24) INCHIAUX=HHRAUDJHICQYBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121853 SCANS=19418 52.61153 2958.0 55.018421 4882.0 60.04488 4735.0 70.065529 1127680.0 71.65696 3776.0 81.033791 18467.0 82.395447 3185.0 84.044548 16182.0 85.346588 2911.0 88.075996 31800.0 89.070976 30985.0 94.065353 34563.0 96.044533 43722.0 96.080673 6662.0 102.04615 3375.0 104.280197 4054.0 110.060204 3729.0 112.075684 68974.0 114.054703 39904.0 116.025871 3446.0 122.060081 25589.0 122.069641 2602.0 124.051826 43474.0 130.041336 6417.0 131.048965 7312.0 134.716507 2715.0 135.044632 4218.0 137.03447 45810.0 140.07077 13261.0 144.057144 5542.0 145.064499 6793.0 150.067261 25951.0 155.045029 125333.0 156.101944 4114.0 157.028748 4679.0 158.03595 3596.0 159.043762 30488.0 161.023911 13863.0 161.05867 3570.0 162.067719 4246.0 174.052856 6140.0 174.068497 34528.0 175.03833 3963.0 176.046783 89912.0 176.083603 3410.0 183.076324 134075.0 183.094742 4644.0 187.038254 4257.0 189.078064 6693.0 202.049835 17639.0 202.083832 6352.0 202.969925 3099.0 203.034256 24239.0 204.078674 3993.0 211.94632 5355.0 213.962051 4878.0 214.969864 56941.0 217.073471 20781.0 218.05748 37326.0 220.960327 5213.0 222.939041 14038.0 225.122772 38823.0 226.970413 6164.0 228.948822 11518.0 228.985794 74000.0 230.080078 13945.0 230.96431 14672.0 237.962509 4049.0 239.941208 7117.0 240.985168 6400.0 252.986359 137992.0 254.964966 207217.0 254.995438 6911.0 255.960037 20294.0 263.940857 12237.0 267.996399 126218.0 268.027496 6057.0 278.96521 55782.0 295.991333 25341.0 296.028107 39802.0 296.975098 86533.0 306.443604 3145.0 314.001862 38229.0 324.022369 114837.0 342.033173 518296.0 356.048401 20921.0 367.027405 5537.0 384.079895 651847.0 385.039825 72222.0 427.085693 645862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121854 PEPMASS=853.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C(O)=NC(c2cc(Br)c(O)c(OC)c2)C(C(=O)OC(C)C)=C1C INCHI=InChI=1S/C18H23BrN2O5/c1-6-21-10(4)14(17(23)26-9(2)3)15(20-18(21)24)11-7-12(19)16(22)13(8-11)25-5/h7-9,15,22H,6H2,1-5H3,(H,20,24) INCHIAUX=HHRAUDJHICQYBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121854 SCANS=19419 122.059387 7970.0 124.052147 5134.0 126.042267 3973.0 130.086227 180854.0 137.034378 17062.0 140.070358 5024.0 150.0672 4547.0 155.044998 80144.0 156.065414 83214.0 159.044449 4870.0 172.133102 362502.0 174.067703 25617.0 176.046509 19170.0 177.042389 9171.0 183.07634 67358.0 185.37793 4919.0 187.945923 4691.0 198.112015 21814.0 212.942383 31091.0 214.969727 22543.0 217.073898 10076.0 218.057907 14061.0 225.122772 26833.0 227.966187 8066.0 228.949448 72665.0 228.985626 52971.0 229.980148 5418.0 230.965118 9398.0 240.937134 56110.0 240.984375 5887.0 252.985596 64293.0 254.964935 72956.0 255.960098 810368.0 267.996613 61065.0 270.012024 22354.0 278.965668 31281.0 279.213257 4160.0 280.980743 6238.0 295.990387 22560.0 296.026947 15996.0 296.976257 27426.0 298.043976 5715.0 314.004578 5877.0 324.022705 65293.0 342.033325 116956.0 384.080017 63438.0 385.037659 22511.0 400.184296 4369.0 427.085785 1302212.0 468.109009 6722.0 1041.886719 4036.0 1171.330688 4741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121855 PEPMASS=425.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-ethyl-4-methyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1C(O)=NC(c2cc(Br)c(O)c(OC)c2)C(C(=O)OC(C)C)=C1C INCHI=InChI=1S/C18H23BrN2O5/c1-6-21-10(4)14(17(23)26-9(2)3)15(20-18(21)24)11-7-12(19)16(22)13(8-11)25-5/h7-9,15,22H,6H2,1-5H3,(H,20,24) INCHIAUX=HHRAUDJHICQYBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121855 SCANS=19420 60.813541 2796.0 78.918762 738612.0 80.916878 3335.0 110.060783 3438.0 112.985863 4697.0 185.932846 14694.0 195.427032 2770.0 226.959564 13174.0 241.981995 9884.0 279.999664 13091.0 281.004242 27120.0 296.030609 14860.0 306.98288 3216.0 333.606079 2978.0 367.043671 53056.0 382.066132 358705.0 425.071838 114739.0 633.135498 2745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121856 PEPMASS=316.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[(3-hydroxypropyl)amino]sulfonyl}-4-methoxyphenyl)prop-2-enoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCO INCHI=InChI=1S/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/b6-4+ INCHIAUX=AFLPWHOCBJZSFL-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121856 SCANS=19421 51.021019 3213.0 51.02356 17941.0 53.039101 49269.0 55.018299 27599.0 56.04998 94691.0 56.052891 5117.0 57.033939 3234.0 57.057751 12983.0 58.06559 315914.0 65.038986 32879.0 67.05468 27115.0 68.997559 20574.0 72.044731 4022.0 74.060349 6871.0 77.038818 35848.0 78.046463 5322.0 79.05452 225969.0 81.033661 14643.0 82.436058 3171.0 84.959633 3917.0 89.038513 3490.0 90.634781 3010.0 91.054359 912151.0 93.033836 11973.0 93.070007 66590.0 95.049202 67122.0 102.046471 25284.0 103.054192 885031.0 104.062103 11110.0 105.033463 52244.0 105.044693 5936.0 105.069847 358429.0 106.041229 53000.0 107.049156 55034.0 109.065063 21730.0 109.990532 4963.0 115.054047 21781.0 117.033737 4491.0 118.041351 7160.0 119.049141 167138.0 119.059036 6622.0 121.064774 89791.0 121.074577 2999.0 123.044037 52230.0 124.051903 5721.0 129.033432 83121.0 131.049057 320176.0 132.056839 2743.0 133.028259 31785.0 133.064667 59362.0 134.036285 17193.0 135.044373 3165.0 138.022156 6791.0 143.085648 3788.0 145.027847 3779.0 147.04393 226222.0 148.051575 3450.0 149.059784 50100.0 151.021179 12069.0 157.040039 16916.0 159.043915 40901.0 159.080521 3191.0 160.052185 15868.0 161.024109 26546.0 161.05954 179030.0 162.030975 95904.0 165.000366 4658.0 165.054428 62284.0 171.0802 4914.0 173.09584 3293.0 175.05014 135401.0 177.054459 143946.0 178.062729 3881.0 179.015656 6143.0 179.070068 101198.0 179.086487 4881.0 180.024094 6240.0 193.049271 62043.0 195.01181 3756.0 218.093491 12821.0 219.100784 4547.0 225.02121 31373.0 234.113739 4171.0 240.031967 16151.0 241.015991 104872.0 252.030853 23544.0 259.026733 481581.0 270.042664 389757.0 277.038544 3691.0 280.063782 46757.0 298.073853 710285.0 300.052765 4598.0 316.043518 6668.0 316.084229 156215.0 316.125885 5505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121857 PEPMASS=314.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[(3-hydroxypropyl)amino]sulfonyl}-4-methoxyphenyl)prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCO INCHI=InChI=1S/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/b6-4+ INCHIAUX=AFLPWHOCBJZSFL-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121857 SCANS=19422 50.53257 2088.0 58.23785 2963.0 61.9701 11382.0 63.96212 294942.0 64.969971 202072.0 72.04509 5873.0 73.986488 2557.0 74.060822 12536.0 75.052162 2404.0 77.965332 49906.0 78.973091 4957.0 79.128227 2900.0 79.957161 30737.0 79.981056 34374.0 80.965134 4377.0 82.431 2976.0 91.981041 3090.0 92.414871 2877.0 93.960426 13771.0 102.001984 3604.0 104.32914 3424.0 105.398354 2426.0 105.996933 34237.0 117.070702 27296.0 118.066078 56361.0 119.050171 87433.0 120.012337 23337.0 121.029739 5363.0 131.050278 4106.0 133.053391 217052.0 133.065231 11303.0 134.037292 111516.0 142.066376 16667.0 144.045227 5248.0 144.08168 43982.0 146.06102 4702.0 147.044556 18354.0 148.075821 3239.0 148.628403 3133.0 167.01712 109372.0 174.001389 10520.0 180.012344 75418.0 182.027847 40137.0 183.012054 34662.0 189.003662 2742.0 197.027618 12320.0 208.043655 133321.0 210.023315 5961.0 211.007034 4260.0 212.038513 218017.0 215.967606 2897.0 238.054123 37442.0 252.033585 109147.0 264.033508 2900.0 268.06427 4028.0 270.080444 233328.0 282.044281 65326.0 314.070404 865853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121858 PEPMASS=338.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[(3-hydroxypropyl)amino]sulfonyl}-4-methoxyphenyl)prop-2-enoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCO INCHI=InChI=1S/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/b6-4+ INCHIAUX=AFLPWHOCBJZSFL-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121858 SCANS=19423 91.58577 2440.0 116.106377 2786.0 122.464821 2501.0 136.885071 2302.0 199.636627 2434.0 304.594177 2576.0 307.692291 2572.0 336.454346 2391.0 338.066406 1356542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121859 PEPMASS=360.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[(3-hydroxypropyl)amino]sulfonyl}-4-methoxyphenyl)prop-2-enoic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCO INCHI=InChI=1S/C13H17NO6S/c1-20-11-5-3-10(4-6-13(16)17)9-12(11)21(18,19)14-7-2-8-15/h3-6,9,14-15H,2,7-8H2,1H3,(H,16,17)/b6-4+ INCHIAUX=AFLPWHOCBJZSFL-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121859 SCANS=19424 56.71854 2140.0 63.962219 25585.0 64.969971 21526.0 99.943336 2085.0 103.920517 4314.0 104.332993 2718.0 105.996773 5695.0 119.05027 2857.0 123.94632 2426.0 133.053406 14801.0 134.037338 11288.0 144.082062 5364.0 167.017166 17798.0 180.012482 3643.0 182.029205 4015.0 183.012009 3827.0 208.043976 27192.0 212.039062 42879.0 233.877899 3119.0 252.0345 4314.0 270.081329 12246.0 291.884125 13543.0 314.070465 178064.0 554.90509 3021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121860 PEPMASS=353.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dinoprost CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121860 SCANS=19425 59.013309 3442.0 70.192253 1958.0 83.04995 4001.0 92.403847 3853.0 136.251495 2951.0 158.917221 2034.0 165.128952 4087.0 193.122345 3422.0 193.159744 2793.0 216.922791 4613.0 249.156845 2169.0 309.206604 11104.0 335.225128 3203.0 349.216827 2466.0 353.233246 100472.0 372.899506 2379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121861 PEPMASS=377.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dinoprost CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121861 SCANS=19426 50.74831 2635.0 104.283836 2719.0 126.97747 2686.0 136.206009 2664.0 341.206787 11210.0 359.219025 181513.0 375.343781 3361.0 377.229309 3182659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121862 PEPMASS=337.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dinoprost CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121862 SCANS=19427 51.49802 2962.0 53.002739 2682.0 53.039051 5926.0 55.018311 18415.0 55.054699 42468.0 57.0704 75265.0 59.049622 5828.0 65.039047 6958.0 67.054619 193819.0 69.070221 46603.0 70.282738 2742.0 71.0495 25274.0 71.085854 13846.0 78.556259 2909.0 79.054512 147084.0 81.070129 115156.0 83.049232 27819.0 83.085602 14128.0 85.02858 3075.0 85.064819 14044.0 85.101303 18653.0 87.04422 166696.0 90.213028 2902.0 91.054283 177883.0 93.069962 125754.0 95.049103 16888.0 95.085533 63988.0 97.064972 41548.0 97.101196 5722.0 99.044212 5490.0 99.080498 4319.0 101.059608 14768.0 103.054176 3353.0 105.069847 150535.0 107.049278 6487.0 107.085358 59801.0 109.064537 12325.0 109.101173 19563.0 111.044212 6042.0 111.080597 4076.0 113.004662 2714.0 113.096008 15478.0 113.37442 2652.0 115.038857 53751.0 117.069763 104343.0 119.085472 107455.0 121.064789 21325.0 121.101128 58371.0 123.080566 10759.0 123.116631 12247.0 125.059372 11138.0 127.076523 3166.0 128.061752 14849.0 129.069733 131086.0 130.077652 4478.0 131.085464 163415.0 133.048767 3452.0 133.065109 21915.0 133.090851 5530.0 133.10112 79634.0 135.080154 16911.0 135.116623 30234.0 137.132339 12705.0 141.069351 30366.0 142.07753 13656.0 143.085312 112142.0 145.064911 5038.0 145.101089 119051.0 147.080246 38306.0 147.116699 44660.0 149.095749 17454.0 149.132294 11703.0 153.070328 4279.0 154.077332 3068.0 155.085434 31827.0 156.093613 6367.0 157.064056 4092.0 157.100983 100114.0 159.080368 13383.0 159.116669 42638.0 161.096313 41410.0 161.132294 26532.0 163.111511 3812.0 163.147446 7258.0 165.090927 4053.0 166.888092 3500.0 167.085403 20931.0 167.10672 4052.0 169.100861 43190.0 171.080811 5997.0 171.116531 90320.0 173.09552 20381.0 173.132172 17869.0 175.111282 41337.0 175.148178 18173.0 177.090652 4825.0 179.106247 4450.0 181.101837 21506.0 181.120605 3527.0 183.116272 22655.0 185.095886 33353.0 185.113129 3163.0 185.116257 3016.0 185.132492 36073.0 187.111511 43192.0 187.148071 11334.0 189.091583 3127.0 189.127106 15141.0 189.163605 11641.0 191.106308 4340.0 193.121078 5259.0 195.117355 10807.0 197.132095 4248.0 199.111832 32833.0 199.147949 15489.0 201.12738 12587.0 201.163635 7082.0 203.106567 32311.0 203.143707 12977.0 203.179642 22611.0 205.122131 40284.0 205.158279 3189.0 205.195175 18315.0 207.137375 7054.0 209.131866 12641.0 210.105988 4587.0 213.127289 5959.0 213.163986 13293.0 215.179092 13957.0 217.122269 18796.0 217.158554 10487.0 219.136795 14811.0 219.173965 4359.0 221.116928 3742.0 221.153656 3110.0 223.147079 4735.0 227.141724 4012.0 229.194687 12695.0 231.137436 12943.0 235.168335 6185.0 239.178375 23554.0 241.195267 29362.0 245.153503 4862.0 245.190552 3798.0 247.207291 10439.0 255.211029 26601.0 257.189301 39000.0 259.205444 40824.0 263.200439 11172.0 265.192139 14985.0 265.218964 59067.0 273.220703 35733.0 275.200714 35304.0 277.215942 31960.0 283.205292 115573.0 291.22995 23177.0 293.210022 4587.0 301.215576 407735.0 319.226135 217531.0 337.236603 250684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121863 PEPMASS=707.474 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dinoprost CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O INCHI=InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 INCHIAUX=PXGPLTODNUVGFL-YNNPMVKQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121863 SCANS=19428 53.568981 3711.0 59.013241 15774.0 69.03434 6034.0 71.013489 5278.0 73.966103 2602.0 83.049919 23209.0 97.065247 4029.0 103.420807 3265.0 109.401627 3174.0 111.081467 7339.0 113.097443 4074.0 136.666946 3020.0 137.097382 4455.0 162.042328 3085.0 165.128784 25658.0 165.142426 3286.0 171.102448 12210.0 181.123184 5530.0 191.107666 5518.0 193.123337 63971.0 193.159882 17664.0 209.117599 6590.0 229.19545 4295.0 245.190002 3304.0 247.206665 18728.0 263.200653 5538.0 291.196686 12970.0 309.207092 19378.0 353.233398 678722.0 373.086853 3624.0 635.101501 3314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121864 PEPMASS=554.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-iodo-2-methylphenyl)-2-[(phenylmethoxy)carbonylamino]propana mide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(I)ccc1NC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C26H24IN3O3/c1-17-13-20(27)11-12-22(17)29-25(31)24(14-19-15-28-23-10-6-5-9-21(19)23)30-26(32)33-16-18-7-3-2-4-8-18/h2-13,15,24,28H,14,16H2,1H3,(H,29,31)(H,30,32) INCHIAUX=WYYVSIHMUONIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121864 SCANS=19429 53.97266 3155.0 65.03894 60842.0 66.551331 3146.0 78.21524 3603.0 81.065353 3278.0 90.046379 4666.0 91.054337 1602283.0 103.054443 5686.0 104.049393 4299.0 104.272949 3531.0 106.065002 17614.0 107.072937 42482.0 107.350838 3760.0 115.054123 67677.0 117.057259 27642.0 117.069656 19384.0 118.064957 7147.0 120.08091 4380.0 129.069702 6557.0 130.065033 440286.0 131.072998 48987.0 132.080566 139865.0 134.083694 20174.0 139.06308 16596.0 142.065506 57203.0 143.072906 21823.0 144.080658 67393.0 154.065216 13899.0 156.080811 18026.0 157.076126 19642.0 158.083725 593750.0 159.091476 274367.0 160.075485 34217.0 170.059708 55276.0 171.090729 26199.0 178.077087 29037.0 179.085129 54560.0 182.060226 15645.0 182.096237 21318.0 194.097427 3844.0 196.113007 6843.0 197.119293 55222.0 201.806549 3874.0 202.076126 4815.0 203.084534 17704.0 204.080475 26827.0 205.087479 34414.0 206.096161 449165.0 207.103836 21762.0 215.086395 5883.0 217.08847 36354.0 218.096237 59909.0 219.103867 4637.0 220.111725 683200.0 222.127335 151381.0 230.09671 22324.0 231.102463 12977.0 231.961044 43104.0 232.111694 122272.0 233.977066 73935.0 234.126984 29444.0 245.977524 15013.0 246.114136 5684.0 249.138168 571851.0 254.141754 3862.0 257.97644 14253.0 259.122711 14277.0 260.106384 49493.0 267.275574 3481.0 271.955658 3860.0 272.884857 3410.0 274.108826 5603.0 277.133179 62477.0 285.973206 4225.0 321.121826 31311.0 364.015961 7488.0 365.16333 3891.0 366.171814 65412.0 379.028137 5491.0 415.02948 16420.0 493.076233 209672.0 510.103607 42253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121865 PEPMASS=552.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-iodo-2-methylphenyl)-2-[(phenylmethoxy)carbonylamino]propana mide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(I)ccc1NC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C26H24IN3O3/c1-17-13-20(27)11-12-22(17)29-25(31)24(14-19-15-28-23-10-6-5-9-21(19)23)30-26(32)33-16-18-7-3-2-4-8-18/h2-13,15,24,28H,14,16H2,1H3,(H,29,31)(H,30,32) INCHIAUX=WYYVSIHMUONIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121865 SCANS=19430 78.282372 2449.0 92.712379 2946.0 95.225151 3095.0 107.661774 3688.0 116.763718 2850.0 126.904961 325165.0 136.206223 2608.0 140.050293 25554.0 142.066101 73386.0 168.045303 56653.0 186.978683 2524.0 203.805862 2846.0 215.166779 2637.0 231.959534 2955.0 234.473785 3313.0 261.095032 2635.0 313.956879 9940.0 314.964752 23182.0 401.014435 35106.0 444.020844 182842.0 444.090515 6039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121866 PEPMASS=576.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-iodo-2-methylphenyl)-2-[(phenylmethoxy)carbonylamino]propana mide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(I)ccc1NC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C26H24IN3O3/c1-17-13-20(27)11-12-22(17)29-25(31)24(14-19-15-28-23-10-6-5-9-21(19)23)30-26(32)33-16-18-7-3-2-4-8-18/h2-13,15,24,28H,14,16H2,1H3,(H,29,31)(H,30,32) INCHIAUX=WYYVSIHMUONIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121866 SCANS=19431 52.82856 2670.0 58.98278 2994.0 60.53228 2900.0 62.699451 3236.0 73.02887 3450.0 74.685562 2609.0 91.054108 3970.0 92.373581 3474.0 93.310593 2601.0 93.722763 3203.0 125.336433 3087.0 150.592529 3539.0 174.229416 3335.0 215.437881 3599.0 463.221313 3803.0 468.016296 47445.0 532.0849 27339.0 576.074951 1425206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121867 PEPMASS=598.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-iodo-2-methylphenyl)-2-[(phenylmethoxy)carbonylamino]propana mide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(I)ccc1NC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C26H24IN3O3/c1-17-13-20(27)11-12-22(17)29-25(31)24(14-19-15-28-23-10-6-5-9-21(19)23)30-26(32)33-16-18-7-3-2-4-8-18/h2-13,15,24,28H,14,16H2,1H3,(H,29,31)(H,30,32) INCHIAUX=WYYVSIHMUONIGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121867 SCANS=19432 72.355492 2558.0 80.207527 2610.0 118.651611 3256.0 126.904869 26423.0 168.044571 4796.0 176.034958 5107.0 196.459961 2647.0 210.599304 4655.0 215.022964 4093.0 255.103745 2687.0 275.640717 2704.0 339.763 2903.0 372.594421 2914.0 444.020111 28195.0 446.979187 3033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121868 PEPMASS=463.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2203-97-6 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121868 SCANS=19433 53.039082 14831.0 55.018299 104388.0 55.051781 3274.0 55.054642 17401.0 67.054512 56324.0 69.033813 22496.0 69.066498 3821.0 69.070129 36284.0 71.049393 15809.0 73.028709 278555.0 76.833397 3176.0 79.05442 80999.0 81.033623 5880.0 81.070091 101292.0 83.049278 78869.0 85.064789 6829.0 91.054253 129645.0 93.063477 5764.0 93.069923 116761.0 95.049049 17754.0 95.085571 64006.0 97.064781 262515.0 99.043777 32601.0 101.023247 632030.0 103.053818 15940.0 105.069794 185827.0 107.049332 27090.0 107.085274 68553.0 109.064774 120199.0 109.101257 12596.0 111.0438 5341.0 111.080093 13970.0 112.784721 3064.0 115.05397 16573.0 117.069778 77538.0 119.034126 11942.0 119.085457 234274.0 121.06469 431926.0 121.100906 29071.0 123.080353 149458.0 125.059349 5753.0 128.062057 40604.0 129.069748 77374.0 130.077301 8208.0 131.073837 4792.0 131.085388 147768.0 131.11525 3562.0 133.064545 33075.0 133.101013 70403.0 135.080276 85987.0 135.116684 17676.0 137.059402 14103.0 137.095795 21513.0 141.069946 52194.0 142.077774 44386.0 143.085449 187907.0 144.093185 13993.0 145.065002 28487.0 145.101059 185845.0 147.080399 98915.0 147.116608 54961.0 148.087799 4673.0 149.096024 41363.0 149.131683 7595.0 151.074997 3644.0 153.069977 15669.0 154.077515 20303.0 155.085419 105784.0 156.093491 14940.0 157.064606 13780.0 157.101089 145029.0 158.072586 7781.0 159.028427 18677.0 159.080566 64229.0 159.116653 110819.0 161.059448 3434.0 161.095871 59467.0 161.132401 7322.0 163.111603 99875.0 165.069366 23880.0 166.07756 15234.0 167.085449 55859.0 168.093719 26181.0 169.10112 144566.0 170.108627 5795.0 171.080276 46973.0 171.116486 88176.0 172.123962 5482.0 173.096039 102926.0 173.132065 31546.0 175.11142 43193.0 178.078064 5347.0 179.085709 37316.0 179.100952 5162.0 180.092667 17545.0 181.10112 72720.0 182.108658 25519.0 183.079376 6512.0 183.116852 125884.0 184.08905 7605.0 184.12442 4552.0 185.09581 56982.0 185.132126 68022.0 187.111542 72036.0 189.126877 25032.0 191.086121 6290.0 192.093094 13896.0 193.100891 46347.0 194.109055 16508.0 195.116684 59874.0 196.125336 6736.0 197.097549 27541.0 197.132385 64278.0 198.103729 5738.0 199.112137 39062.0 199.147949 31676.0 200.118286 5311.0 201.127121 31091.0 203.105637 6101.0 205.100403 21811.0 205.120056 6094.0 206.108139 20985.0 207.117004 57596.0 208.123871 17830.0 209.095703 12596.0 209.132309 80448.0 210.141098 4319.0 211.111435 42002.0 211.147324 32561.0 212.117828 4473.0 213.127167 63757.0 213.162003 8446.0 215.142242 19703.0 217.101349 6538.0 218.108749 4703.0 219.116058 19020.0 219.138153 5212.0 220.124252 5971.0 221.131622 40264.0 222.140137 4367.0 223.110962 15353.0 223.14772 65262.0 224.117905 5247.0 225.126419 49318.0 225.163498 25074.0 226.134827 21853.0 227.142548 33818.0 228.149582 5977.0 229.158264 12908.0 231.115234 5026.0 231.138367 7331.0 232.123703 5625.0 233.131683 20231.0 234.139084 6105.0 235.11145 6295.0 235.146606 13602.0 236.12001 4565.0 237.127533 12745.0 237.163879 6536.0 239.142593 74133.0 239.175888 6373.0 241.117233 3814.0 241.158264 128067.0 243.174194 8069.0 247.107849 3492.0 247.147598 18459.0 249.127441 15167.0 249.162949 48597.0 251.142426 59191.0 251.17807 17396.0 252.150742 33177.0 253.125244 3028.0 253.158493 33214.0 261.126068 3599.0 263.142487 15236.0 263.178741 19485.0 265.157501 23255.0 266.167175 12526.0 267.138489 19726.0 267.173553 195869.0 268.181793 16348.0 269.153595 17004.0 269.189148 36719.0 271.171173 5791.0 273.163391 21585.0 279.172699 25253.0 281.152283 29782.0 281.188843 85027.0 283.16864 6468.0 285.184021 75414.0 287.200104 19809.0 291.173828 161493.0 294.161591 8190.0 297.184113 85432.0 299.164764 5294.0 299.199127 43458.0 309.184265 564393.0 315.195679 26463.0 327.194794 527925.0 341.373474 4196.0 345.205505 261890.0 363.21521 8092.0 409.200317 24302.0 427.211029 111974.0 445.221222 191457.0 463.231903 114246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121869 PEPMASS=461.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2203-97-6 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121869 SCANS=19434 50.880932 2429.0 57.257622 2816.0 69.353996 2644.0 73.028793 3153.0 79.055634 2818.0 95.049927 4671.0 97.065536 14348.0 99.00882 23226.0 107.050102 41003.0 109.06559 5634.0 121.287468 3859.0 123.045227 148016.0 123.081413 44006.0 125.060806 199472.0 132.198792 2809.0 135.045227 6257.0 135.081558 22592.0 136.224609 3257.0 137.060684 13266.0 150.68306 2565.0 159.044769 14178.0 161.061234 11954.0 161.097382 14446.0 165.948273 3072.0 173.06073 19681.0 175.076599 3737.0 189.092285 127974.0 210.905502 5701.0 211.305145 4609.0 227.108688 3690.0 238.900955 12665.0 256.911713 6655.0 267.141022 5079.0 269.155548 6199.0 279.139923 19536.0 281.118439 52023.0 282.126404 650429.0 283.170288 4270.0 287.167542 3716.0 292.675293 2879.0 295.133545 6888.0 297.149689 411668.0 301.181 181786.0 311.128937 3954.0 311.166107 4369.0 313.180847 19032.0 315.159821 41688.0 319.190552 4641.0 324.899109 5703.0 329.176117 844936.0 331.191498 74100.0 336.654388 3122.0 343.190643 12945.0 345.171265 12203.0 346.871979 2927.0 361.202362 12054.0 363.181427 108854.0 425.609161 3367.0 461.219971 4352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121870 PEPMASS=485.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2203-97-6 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121870 SCANS=19435 54.646931 2831.0 73.947258 2904.0 92.369888 3417.0 107.441643 3022.0 157.955856 3252.0 299.748199 3049.0 367.190216 3980.0 467.130585 3227.0 467.200684 21941.0 485.213837 3239441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121871 PEPMASS=923.443 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2203-97-6 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O INCHI=InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 INCHIAUX=VWQWXZAWFPZJDA-CGVGKPPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121871 SCANS=19436 66.746521 5502.0 73.029243 6651.0 73.399307 3871.0 81.034157 5498.0 81.2304 4549.0 83.049606 6886.0 92.383797 7569.0 94.688408 4515.0 95.050163 23904.0 97.065689 29014.0 99.008499 7211.0 107.0504 85540.0 109.065826 7670.0 109.5802 4614.0 117.019341 4309.0 123.035088 8401.0 123.045273 296177.0 123.081612 63050.0 125.06076 368406.0 135.044952 9196.0 135.081421 26992.0 136.219284 4764.0 137.060669 27027.0 145.066772 5471.0 161.060852 23867.0 161.09726 19303.0 162.376968 4927.0 163.075607 5029.0 173.060394 33434.0 175.076294 8350.0 189.092133 310065.0 198.489136 4605.0 227.107239 10764.0 231.13942 7417.0 267.136841 14300.0 269.155853 10249.0 279.138702 40884.0 281.118256 104088.0 282.12619 1169441.0 283.170746 6984.0 287.165924 9696.0 295.133728 10734.0 297.149506 1193645.0 298.152649 8175.0 301.180786 392689.0 311.12796 19695.0 311.164917 9459.0 313.180878 44044.0 315.160187 141959.0 315.200928 6303.0 319.191711 22541.0 327.159149 4924.0 329.175873 1970621.0 330.179108 7155.0 331.191193 210708.0 343.194031 23657.0 345.169556 25249.0 361.202209 281951.0 363.181488 246797.0 363.232666 6903.0 373.164307 11208.0 461.217682 141755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121872 PEPMASS=360.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxy-5-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-9-4-5-11(24-3)10(6-9)19-12(22)7-25-16-20-13-14(21(16)2)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=SSFWIUOMLBBFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121872 SCANS=19437 54.230381 2884.0 54.55423 3459.0 57.045029 3684.0 58.995461 6970.0 72.433319 3068.0 73.954224 3610.0 79.054153 5042.0 84.985626 26866.0 86.005966 5521.0 91.054207 23923.0 92.062019 5408.0 92.657021 2881.0 104.051407 2867.0 104.285728 4860.0 105.069366 4387.0 106.040237 6313.0 107.023819 5725.0 107.072723 15766.0 108.055847 19699.0 110.035004 5380.0 111.04248 7288.0 117.056847 4061.0 118.06488 32343.0 119.072952 15113.0 120.080544 7283.0 122.06031 28637.0 122.06955 3876.0 123.068413 3445.0 123.080322 18787.0 124.050301 19457.0 125.016373 5539.0 126.001137 4126.0 126.011337 7099.0 132.080994 3841.0 133.050842 17597.0 133.06279 3452.0 134.059723 46521.0 135.067612 71451.0 135.079971 13761.0 137.045609 104859.0 137.083664 44436.0 138.090317 5338.0 139.991028 51942.0 140.027969 3502.0 146.05986 91739.0 147.067444 55398.0 148.038452 5558.0 148.0755 26066.0 149.045578 148463.0 149.059311 4845.0 150.053406 195207.0 150.091125 82987.0 150.996063 48125.0 151.061157 420829.0 152.027298 13447.0 153.022522 17535.0 154.007004 14967.0 160.075546 39081.0 161.045441 26009.0 161.083481 20309.0 162.053284 97145.0 163.061386 202429.0 168.022369 97296.0 170.038193 7828.0 176.070572 28887.0 177.022415 15611.0 178.086243 5867.0 181.017502 1307932.0 186.032547 14510.0 192.886002 3661.0 195.033203 3366313.0 199.621262 3650.0 208.41507 3514.0 213.043243 42732.0 222.044128 17194.0 223.027985 4205858.0 236.059204 35843.0 311.083282 6887.0 342.102325 24223.0 360.110962 37344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121873 PEPMASS=358.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxy-5-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-9-4-5-11(24-3)10(6-9)19-12(22)7-25-16-20-13-14(21(16)2)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=SSFWIUOMLBBFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121873 SCANS=19438 57.975391 11963.0 65.998253 4412.0 67.19416 2281.0 73.957703 2382.0 79.030037 32796.0 86.451027 2266.0 87.908684 2337.0 92.380447 3321.0 106.041328 14975.0 134.023438 26342.0 138.013275 5399.0 147.031708 9718.0 149.034805 9366.0 149.046722 255589.0 152.029007 2372.0 159.032135 2572.0 165.042191 2418.0 174.056274 9560.0 179.003082 77650.0 180.011017 412017.0 181.018631 80460.0 181.035034 3621.0 193.019165 10030.0 195.034546 52236.0 208.043839 5424.0 221.014069 15335.0 222.104584 2434.0 222.654449 2885.0 252.092545 2742.0 269.092041 11957.0 284.115112 65813.0 304.142059 2373.0 358.098114 79859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121874 PEPMASS=382.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxy-5-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-9-4-5-11(24-3)10(6-9)19-12(22)7-25-16-20-13-14(21(16)2)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=SSFWIUOMLBBFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121874 SCANS=19439 54.32481 2411.0 56.96513 2655.0 71.035507 2545.0 72.397476 3002.0 75.332069 2501.0 77.984482 2798.0 92.89959 2341.0 119.168404 3456.0 134.38179 3059.0 173.042572 5831.0 186.051224 11939.0 192.195297 2831.0 194.225433 2856.0 202.999557 3080.0 204.007446 71769.0 205.014694 3522.0 216.007019 3544.0 217.01561 26562.0 217.409576 2750.0 218.023178 117755.0 245.010284 60154.0 303.20047 2993.0 367.071289 25145.0 382.09375 3362938.0 384.04425 3822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121875 PEPMASS=717.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxy-5-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O3S/c1-9-4-5-11(24-3)10(6-9)19-12(22)7-25-16-20-13-14(21(16)2)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=SSFWIUOMLBBFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121875 SCANS=19440 57.93692 2780.0 57.97501 3600.0 72.94651 3085.0 79.03006 3314.0 85.974213 2957.0 91.133186 2836.0 92.386971 3151.0 104.292137 4127.0 124.754547 3039.0 134.023743 3967.0 145.998444 3474.0 149.04689 60420.0 157.98172 4261.0 179.003677 20281.0 180.011124 103153.0 180.644135 2867.0 181.019073 23820.0 195.034775 15481.0 221.014313 3553.0 269.094208 3374.0 284.115295 23550.0 303.244965 14864.0 358.097809 98870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121876 PEPMASS=189.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Butylidenephthalide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC=C1OC(=O)c2ccccc21 INCHI=InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- INCHIAUX=WMBOCUXXNSOQHM-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121876 SCANS=19441 55.01833 121595.0 63.023609 8348.0 64.76033 8730.0 65.038979 64498.0 67.054642 77294.0 75.86985 7344.0 77.039146 6477.0 79.054459 64045.0 82.386742 8449.0 91.054329 1187045.0 98.430939 6870.0 101.277191 7089.0 102.046448 14113.0 103.054169 1069738.0 105.033653 93232.0 105.069893 497354.0 107.049057 12451.0 109.176064 6593.0 115.054199 1378860.0 115.43782 7110.0 116.062141 86812.0 117.069817 1745535.0 119.049057 41588.0 126.046402 8567.0 127.05394 137184.0 128.062027 7536022.0 129.033554 132471.0 129.069794 926373.0 130.077652 418664.0 131.048996 195781.0 131.085373 14198.0 133.02832 473598.0 135.035065 7363.0 135.043961 409235.0 141.069855 395216.0 142.041428 29303.0 142.077896 122988.0 143.0495 738983.0 143.085541 4009660.0 144.057419 27991.0 145.064865 597763.0 145.101151 793149.0 147.043884 157306.0 151.054077 15961.0 152.062027 1529007.0 153.069839 5519754.0 153.596512 7559.0 154.077774 24893.0 155.060287 595157.0 156.056931 44901.0 157.064697 47376.0 159.080902 13258.0 160.051727 34981.0 161.059479 9041.0 161.095947 37979.0 169.064545 158586.0 170.072617 63183.0 171.080383 9278516.0 179.060776 38853.0 181.075943 170860.0 189.090897 7465244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121877 PEPMASS=171.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Butylidenephthalide CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC=C1OC(=O)c2ccccc21 INCHI=InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8- INCHIAUX=WMBOCUXXNSOQHM-FLIBITNWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121877 SCANS=19442 50.38591 2825.0 52.166351 2307.0 55.018269 27764.0 55.05481 11950.0 65.038986 24344.0 72.044746 109109.0 72.937912 4777.0 75.945442 3067.0 83.085831 23862.0 88.946564 5719.0 88.952766 136613.0 89.071083 70279.0 90.94783 3736.0 91.054352 111633.0 92.688622 2539.0 93.057442 2854.0 97.007683 11253.0 103.054237 184936.0 105.033562 5278.0 106.963112 20556.0 114.04689 4797.0 115.054268 323644.0 117.069717 11556.0 119.085327 6248.0 120.022987 3421.0 124.974022 3252.0 127.054192 45673.0 128.062119 1698679.0 128.950516 3435.0 129.033615 29793.0 129.058777 4644.0 129.069824 117463.0 129.952301 3566.0 129.97879 4475.0 130.007477 3610.0 130.040344 2952.0 131.049896 18405.0 141.069901 83705.0 142.041 14993.0 142.077698 35227.0 143.049515 101776.0 143.085602 503144.0 144.056854 4141.0 145.064774 89241.0 147.989578 3596.0 151.053284 3214.0 152.062134 327213.0 153.069946 751480.0 154.076675 3743.0 155.060486 111612.0 156.05603 2906.0 157.065277 4632.0 158.073166 4309.0 161.096375 67237.0 169.064209 36189.0 170.072876 4375.0 171.080399 1275522.0 171.148972 79394.0 179.060684 4248.0 181.076157 23772.0 184.113174 2586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121878 PEPMASS=540.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-ox o-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5S/c1-4-35-25-16-19(8-11-23(25)32)27-26(29(34)36-12-13-37-5-2)17(3)31-22-14-20(15-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,16,20,27,31-32H,4-5,12-15H2,1-3H3 INCHIAUX=ZUBNLMZFJLOBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121878 SCANS=19443 76.985512 2828.0 78.918633 36158.0 80.916603 12694.0 83.013412 4750.0 88.457123 3331.0 91.018646 27589.0 95.013603 21681.0 104.296692 3178.0 106.065857 3625.0 108.021584 32774.0 109.029358 100904.0 111.000687 4734.0 111.008659 54951.0 123.008957 28179.0 124.016457 92093.0 137.06041 25196.0 139.003723 7710.0 141.983002 3474.0 146.024979 4489.0 149.048126 5779.0 158.061172 33457.0 164.002838 3845.0 164.203903 3376.0 181.038162 6135.0 206.081833 5718.0 211.063568 7253.0 212.070938 7287.0 220.238678 2909.0 238.050629 3614.0 238.090042 10045.0 239.058105 30700.0 240.065567 5392.0 245.068222 3636.0 252.06105 6658.0 252.977325 3189.0 254.037613 31418.0 256.059509 4819.0 266.083374 4681.0 268.053345 34194.0 270.069122 356806.0 290.088135 26931.0 296.0495 6687.0 298.028473 4386.0 306.08963 7251.0 314.060394 15222.0 326.117828 3523.0 330.059875 5720.0 342.115295 3414.0 344.096558 76218.0 348.079346 6908.0 356.095398 14106.0 357.099487 5815.0 358.066772 5602.0 359.069855 3687.0 360.077209 51039.0 362.059723 14010.0 363.070526 3546.0 364.075073 31462.0 372.089081 4421.0 376.023529 5829.0 376.075012 125586.0 377.082855 7262.0 378.090546 367695.0 387.067719 13225.0 388.075409 34645.0 390.053131 26481.0 402.09256 34424.0 404.069519 154485.0 405.076752 22387.0 406.0979 16223.0 434.117828 23143.0 476.184113 52876.0 482.119354 16503.0 494.195862 6639.0 496.099579 28282.0 511.125122 5002.0 540.162476 1882907.0 543.475952 3488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121879 PEPMASS=542.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-ox o-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5S/c1-4-35-25-16-19(8-11-23(25)32)27-26(29(34)36-12-13-37-5-2)17(3)31-22-14-20(15-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,16,20,27,31-32H,4-5,12-15H2,1-3H3 INCHIAUX=ZUBNLMZFJLOBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121879 SCANS=19444 55.054741 21538.0 61.011089 576971.0 70.528969 2785.0 80.948051 19352.0 89.042091 1661791.0 106.064743 6418.0 122.059959 20546.0 132.080429 6074.0 133.05217 7012.0 134.059906 20346.0 150.05484 102654.0 150.23024 3601.0 160.039688 13024.0 160.076157 4309.0 164.070114 3741.0 166.032394 3627.0 176.070343 13087.0 178.049667 365626.0 192.064865 7344.0 204.065628 36289.0 220.097748 4057.0 241.073639 3957.0 242.078339 3533.0 270.068695 15559.0 271.079254 4190.0 272.082825 60179.0 285.092804 6210.0 298.062469 30744.0 298.098114 11116.0 303.065369 48103.0 304.052826 3685.0 316.072845 611227.0 324.156738 4867.0 326.137207 18201.0 332.08548 4999.0 344.105225 32795.0 376.076202 178804.0 378.088409 3379.0 390.086273 21286.0 404.107361 1341116.0 406.081207 7809.0 407.092987 5377.0 408.099579 5482.0 436.130676 55777.0 484.182281 6652.0 542.096802 14279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121880 PEPMASS=564.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-ox o-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5S/c1-4-35-25-16-19(8-11-23(25)32)27-26(29(34)36-12-13-37-5-2)17(3)31-22-14-20(15-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,16,20,27,31-32H,4-5,12-15H2,1-3H3 INCHIAUX=ZUBNLMZFJLOBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121880 SCANS=19445 50.412788 3686.0 55.054741 20427.0 61.011089 647493.0 71.851067 2822.0 80.371078 3145.0 89.042091 1407373.0 108.219322 4135.0 118.64711 3518.0 127.958557 3414.0 185.467773 3470.0 204.409576 3178.0 206.081635 6013.0 211.924423 4341.0 294.065613 20734.0 312.077789 3890.0 338.054352 70660.0 354.55658 3784.0 408.134857 3989.0 442.652649 3807.0 476.127777 5344.0 520.167358 30259.0 535.119507 8267.0 536.124023 55484.0 564.157532 4340385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121881 PEPMASS=586.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-ox o-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5S/c1-4-35-25-16-19(8-11-23(25)32)27-26(29(34)36-12-13-37-5-2)17(3)31-22-14-20(15-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,16,20,27,31-32H,4-5,12-15H2,1-3H3 INCHIAUX=ZUBNLMZFJLOBGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121881 SCANS=19446 69.820107 3519.0 71.31337 2601.0 72.056389 2345.0 76.293159 2349.0 91.56955 2876.0 93.691589 2378.0 104.298798 3032.0 142.665298 2697.0 156.96933 10718.0 158.061081 5800.0 160.076691 4671.0 202.990311 2804.0 205.647293 2863.0 218.985107 4339.0 229.976501 3442.0 265.953674 10331.0 270.069946 4664.0 272.129547 14586.0 378.088654 4557.0 540.162781 53210.0 586.141052 79807.0 586.245667 3114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121882 PEPMASS=221.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=Cc1ccc(OCC(=O)O)c(OC)c1 INCHI=InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14)/b4-3+ INCHIAUX=UORQJKKOBXSGRG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121882 SCANS=19447 82.400223 4546.0 86.21183 4971.0 87.291489 4753.0 92.378693 5182.0 93.03418 7118.0 107.050079 5499.0 117.070992 35368.0 120.463516 5488.0 121.066032 7885.0 130.041641 21841.0 143.049805 7321.0 145.06546 69253.0 147.044891 19806.0 147.081497 37430.0 147.580704 10999.0 148.052734 13027718.0 148.526077 9240.0 161.060379 29989.0 162.068359 1155588.0 162.531036 6622.0 163.076172 8556019.0 174.632217 6536.0 177.09169 453691.0 213.047119 5646.0 220.984039 20176.0 221.081589 493988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121883 PEPMASS=245.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=Cc1ccc(OCC(=O)O)c(OC)c1 INCHI=InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14)/b4-3+ INCHIAUX=UORQJKKOBXSGRG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121883 SCANS=19448 66.734863 2953.0 82.389488 2444.0 84.851784 2035.0 104.275703 2690.0 136.133133 2188.0 137.0457 3545.0 186.064987 12012.0 212.51535 2448.0 221.523911 14603.0 222.025314 2719.0 233.031982 2957.0 233.534409 2211.0 245.078293 224031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121884 PEPMASS=223.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-((1E)prop-1-enyl)-2-methoxyphenoxy]acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=Cc1ccc(OCC(=O)O)c(OC)c1 INCHI=InChI=1S/C12H14O4/c1-3-4-9-5-6-10(11(7-9)15-2)16-8-12(13)14/h3-7H,8H2,1-2H3,(H,13,14)/b4-3+ INCHIAUX=UORQJKKOBXSGRG-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121884 SCANS=19449 50.617519 2461.0 54.035412 2366.0 54.05407 2566.0 54.06176 2215.0 57.65099 2527.0 78.046623 5296.0 91.054367 68164.0 93.069832 6301.0 103.05423 10555.0 104.061974 202598.0 105.07003 10443.0 106.040993 2432.0 107.049133 21003.0 108.052383 15692.0 115.054199 66056.0 116.061867 2915.0 117.069763 130828.0 119.049004 16053.0 119.085312 14686.0 121.054497 3091.0 121.064667 162511.0 131.049042 136413.0 132.0569 218054.0 133.064499 16868.0 134.072372 11577.0 135.043823 11364.0 135.080307 5322.0 137.059448 23408.0 144.057938 2802.0 145.064728 83420.0 147.043747 3584.0 147.080505 11392.0 148.154068 2828.0 149.059525 14039.0 149.095657 30740.0 150.067459 9887.0 157.947891 2927.0 157.96579 2504.0 159.080124 3198.0 161.059555 92002.0 162.067429 2060706.0 163.075226 11725.0 164.080215 18321.0 165.09082 226078.0 176.980484 10675.0 177.090836 276048.0 190.064117 2937.0 195.066223 5566.0 195.10144 163676.0 199.997894 3854.0 205.085281 20224.0 221.646454 2612.0 223.094666 30954.0 225.043121 27548.0 227.021393 4963.0 239.381271 2935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121885 PEPMASS=221.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxy-4-methylcoumarin CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)cc(C)c2cc1OC INCHI=InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3 INCHIAUX=GBYDSYPGGDKWGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121885 SCANS=19450 56.96516 3111.0 61.011059 4178.0 79.054367 37121.0 90.976639 32502.0 91.054268 37666.0 92.368736 3874.0 101.949707 31406.0 103.054001 40360.0 104.061882 12544.0 104.274162 3609.0 105.06176 5179.0 105.069801 156915.0 107.049057 24001.0 107.085564 3801.0 109.06485 3046.0 115.054283 40819.0 115.235252 2929.0 116.062073 10670.0 117.069687 25445.0 118.041023 17431.0 119.049263 24060.0 119.960152 12825.0 120.056976 17163.0 121.06469 56588.0 122.072769 2708.0 131.048981 98835.0 132.056885 100821.0 133.06459 147517.0 133.075836 5273.0 134.072342 54126.0 135.043793 27793.0 135.080215 60382.0 137.05983 4479.0 145.064651 7090.0 146.072495 167848.0 147.043869 77003.0 147.080826 3524.0 148.051636 21953.0 149.059906 22959.0 150.067429 314638.0 156.974426 25657.0 159.043869 13793.0 160.051514 126960.0 161.002548 21409.0 161.05954 46329.0 162.067352 474891.0 163.038803 40278.0 163.075638 6901.0 165.090912 777139.0 174.984787 203419.0 175.03952 4222.0 177.054398 600010.0 178.062042 59023.0 179.99028 3691.0 188.046707 44677.0 189.054367 6744.0 191.03363 136686.0 192.041382 266449.0 193.085602 142457.0 197.974396 12126.0 198.000259 63326.0 203.033478 17013.0 205.049332 1257425.0 206.057098 474058.0 206.074753 6707.0 206.088974 4541.0 210.458557 2911.0 215.983597 3468.0 221.080597 4619913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121886 PEPMASS=243.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-Dimethoxy-4-methylcoumarin CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)cc(C)c2cc1OC INCHI=InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3 INCHIAUX=GBYDSYPGGDKWGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121886 SCANS=19451 52.13002 1919.0 71.952438 2445.0 75.387947 2189.0 79.021294 9547.0 84.9599 84501.0 86.963577 3797.0 102.970207 9807.0 103.263634 2039.0 162.973343 4255.0 164.968063 7000.0 180.983978 21160.0 182.979599 24345.0 185.364929 2064.0 211.951248 2299.0 218.016693 2107.0 243.062454 272305.0 261.072266 9561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121887 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121887 SCANS=19452 55.811668 72613.0 67.054207 55040.0 73.937248 79671.0 74.024338 414722.0 91.054749 228077.0 92.358719 94271.0 103.054314 86195.0 115.054207 443341.0 117.057693 271410.0 117.070213 624262.0 118.065437 9709665.0 130.065018 720262.0 132.080902 2468113.0 133.297394 67932.0 142.06517 1284510.0 143.073044 1232473.0 144.044464 116424.0 144.080765 4314115.0 145.065125 77007.0 146.060089 18002050.0 159.091721 1982663.0 160.075928 327396.0 170.060043 1844579.0 188.070618 18090550.0 205.097107 384303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121888 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121888 SCANS=19453 67.267693 3367.0 67.647476 3074.0 72.475014 3067.0 74.02388 124641.0 77.044083 2890.0 84.959808 75200.0 85.963058 13025.0 91.054176 52299.0 92.404121 3472.0 102.970238 15681.0 103.054161 37577.0 115.054024 129947.0 116.049042 3874.0 117.057259 57012.0 117.069672 149989.0 118.064957 2335174.0 128.04921 5078.0 130.064941 177720.0 131.072968 3865.0 132.080627 609169.0 139.765869 3556.0 142.064987 233169.0 143.072784 324220.0 144.04509 36263.0 144.080643 1044344.0 145.064713 18720.0 146.05986 4157440.0 149.023529 12495.0 155.060104 14553.0 159.091461 474045.0 160.075485 99574.0 163.976761 3921.0 170.059723 432961.0 180.98381 4208.0 181.98613 7333.0 188.070297 4109000.0 205.096542 85983.0 209.775925 12628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121889 PEPMASS=203.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121889 SCANS=19454 54.276611 11689.0 72.008789 545218.0 74.024437 703821.0 96.670662 9884.0 104.292442 10244.0 116.050583 2380392.0 118.660133 12239.0 123.103928 13378.0 130.06636 76449.0 142.066254 730067.0 156.955826 14827.0 157.076706 19899.0 159.092804 352644.0 186.055969 94249.0 203.082687 1726524.0 209.363312 21262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121890 PEPMASS=203.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121890 SCANS=19455 67.229874 1995.0 72.00898 47366.0 72.320587 2279.0 73.986717 1951.0 74.024643 67211.0 79.434387 2049.0 92.416389 1884.0 99.004959 3252.0 102.676292 2140.0 116.050797 201720.0 119.011581 5027.0 130.066818 3216.0 139.01825 2722.0 140.960312 13950.0 142.066208 58139.0 150.542953 2496.0 156.955627 55411.0 159.024048 3055.0 159.092926 23917.0 184.950516 31195.0 186.056381 4454.0 202.959381 2497.0 203.082886 136000.0 209.900345 4772.0 215.323517 2170.0 255.063187 2142.0 290.881378 2027.0 314.171387 1990.0 322.711029 1995.0 371.552551 2089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121891 PEPMASS=228.946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,8-dichloro-4-hydroxychromen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)cc(Cl)c2o1 INCHI=InChI=1S/C9H4Cl2O3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H INCHIAUX=PCBFNVWYTUVIOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121891 SCANS=19456 65.339684 2529.0 78.918663 1202326.0 80.916443 9954.0 90.907066 2765.0 91.420258 2735.0 92.398407 3598.0 92.995598 16265.0 108.990768 9994.0 112.985992 3154.0 118.992607 4595.0 124.98008 2945.0 130.99321 2720.0 148.980225 26056.0 160.955811 3592.0 182.954788 3241.0 183.977264 3787.0 184.956863 1898912.0 208.984985 4149.0 211.672012 4429.0 212.360062 2820.0 220.488892 2639.0 228.946762 2470494.0 228.96936 203629.0 472.42038 3132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121892 PEPMASS=230.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,8-dichloro-4-hydroxychromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)cc(Cl)c2o1 INCHI=InChI=1S/C9H4Cl2O3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H INCHIAUX=PCBFNVWYTUVIOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121892 SCANS=19457 51.31786 3159.0 60.706219 2930.0 68.997513 780757.0 69.703644 2952.0 78.042419 5692.0 79.050369 10457.0 84.984207 5492.0 86.999603 5401.0 95.068817 5856.0 98.999428 12151.0 100.844208 3077.0 104.049553 44294.0 104.294113 3077.0 105.046333 7631.0 105.052628 209138.0 106.052727 6489.0 106.060593 143662.0 112.608414 3188.0 114.995613 3039.0 120.961197 5191.0 121.048012 5431.0 122.060547 12800.0 122.999611 59376.0 123.063362 67858.0 126.994667 46611.0 128.002258 62300.0 132.96048 130761.0 141.009949 5919.0 145.004883 6604.0 146.97583 37219.0 147.947891 14815.0 150.994125 35786.0 152.001907 6020.0 153.981491 3523.0 156.963882 4261.0 157.968384 18426.0 158.976532 51102.0 160.955582 56967.0 162.971085 302890.0 171.971329 4778.0 171.991577 4218.0 172.966675 16872.0 174.971008 43940.0 179.000809 13202.0 183.958023 28439.0 183.975769 102109.0 184.979034 722961.0 188.100479 7142.0 188.950302 2331352.0 202.990768 7699.0 206.960739 51289.0 211.97081 30362.0 212.97377 3380947.0 230.960648 4043712.0 271.987183 14496.0 344.80307 3414.0 368.389374 3299.0 415.290222 3297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121893 PEPMASS=458.9 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,8-dichloro-4-hydroxychromen-2-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)c2cc(Cl)cc(Cl)c2o1 INCHI=InChI=1S/C9H4Cl2O3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H INCHIAUX=PCBFNVWYTUVIOL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121893 SCANS=19458 80.916656 6259.0 81.76255 2368.0 82.417412 2290.0 92.397987 2441.0 104.309097 2483.0 104.316704 2844.0 109.20845 2684.0 149.056152 2567.0 184.956558 197416.0 209.865829 10101.0 228.946396 474606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121894 PEPMASS=457.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromophenyl)carbonyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1 INCHI=InChI=1S/C22H21BrN2O4/c1-28-18-6-7-20-19(13-18)16(12-21(26)29-20)14-24-8-10-25(11-9-24)22(27)15-2-4-17(23)5-3-15/h2-7,12-13H,8-11,14H2,1H3 INCHIAUX=MBQWUXNLYOMSIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121894 SCANS=19459 50.015598 48480.0 51.023399 143252.0 52.031231 50839.0 53.002251 4016.0 54.695881 3089.0 55.018242 37178.0 55.757931 2788.0 62.148899 3114.0 65.500908 3093.0 75.023087 5976.0 76.030922 12868.0 79.018059 64140.0 79.053932 3441.0 80.025589 13196.0 81.033524 3581.0 83.012627 3384.0 83.060417 36244.0 84.06781 4822.0 92.376472 3091.0 94.041351 60399.0 98.035667 16961.0 98.791061 2827.0 104.932716 4197.0 105.069702 67215.0 112.015007 17343.0 118.040741 3255.0 130.94899 217560.0 133.064133 16422.0 139.190033 2794.0 154.948898 24979.0 158.943375 20973.0 161.059372 44157.0 172.959366 119369.0 177.053925 3960.0 182.943436 5027311.0 189.053741 5908.0 200.952286 3575.0 202.088226 3060.0 225.98671 27686.0 252.001526 4587.0 273.122406 30983.0 414.034912 39155.0 429.082031 3292.0 457.074677 897620.0 457.192627 40474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121895 PEPMASS=479.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromophenyl)carbonyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1 INCHI=InChI=1S/C22H21BrN2O4/c1-28-18-6-7-20-19(13-18)16(12-21(26)29-20)14-24-8-10-25(11-9-24)22(27)15-2-4-17(23)5-3-15/h2-7,12-13H,8-11,14H2,1H3 INCHIAUX=MBQWUXNLYOMSIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121895 SCANS=19460 53.740952 2406.0 54.59494 2511.0 77.616562 2886.0 92.373337 4222.0 136.207718 2584.0 478.546356 10414.0 479.056793 1713778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121896 PEPMASS=501.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromophenyl)carbonyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1 INCHI=InChI=1S/C22H21BrN2O4/c1-28-18-6-7-20-19(13-18)16(12-21(26)29-20)14-24-8-10-25(11-9-24)22(27)15-2-4-17(23)5-3-15/h2-7,12-13H,8-11,14H2,1H3 INCHIAUX=MBQWUXNLYOMSIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121896 SCANS=19461 66.129837 2194.0 78.918556 10383.0 86.42485 2336.0 104.295731 2776.0 107.04776 2302.0 112.98597 2477.0 167.316437 2439.0 197.956482 4041.0 201.587387 2591.0 208.638275 5850.0 208.660019 6195.0 278.403107 2647.0 389.530609 3023.0 455.060089 20466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121897 PEPMASS=491.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-({4-[(4-bromophenyl)carbonyl]piperazinyl}methyl)-6-methoxychromen-2-one CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1 INCHI=InChI=1S/C22H21BrN2O4/c1-28-18-6-7-20-19(13-18)16(12-21(26)29-20)14-24-8-10-25(11-9-24)22(27)15-2-4-17(23)5-3-15/h2-7,12-13H,8-11,14H2,1H3 INCHIAUX=MBQWUXNLYOMSIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121897 SCANS=19462 68.995354 10820.0 89.086861 2745.0 103.998734 2461.0 104.290962 3122.0 112.985497 16559.0 118.658386 2498.0 239.707413 2422.0 366.980774 11028.0 386.98349 3196.0 422.419708 2799.0 648.825134 2958.0 685.926086 3087.0 872.388916 2632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121898 PEPMASS=402.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(4-chlorophenyl)methyl]acetami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)c(CC(O)=NCc3ccc(Cl)cc3)c(C)c2cc1OC INCHI=InChI=1S/C21H20ClNO5/c1-12-15-8-18(26-2)19(27-3)10-17(15)28-21(25)16(12)9-20(24)23-11-13-4-6-14(22)7-5-13/h4-8,10H,9,11H2,1-3H3,(H,23,24) INCHIAUX=FEVVNHWLBJDCQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121898 SCANS=19463 52.905701 2784.0 87.694588 4324.0 89.038963 14430.0 90.752502 3363.0 91.054558 5150.0 92.383781 3815.0 98.99984 4319.0 115.054352 3934.0 116.061798 3735.0 117.069908 4433.0 118.662163 4804.0 121.064941 6224.0 125.015327 515352.0 128.06189 3866.0 131.049866 6914.0 134.072601 7337.0 145.064819 39655.0 146.072006 28945.0 147.044144 98965.0 158.072723 30721.0 159.044266 4125.0 161.059769 767281.0 162.067657 65530.0 172.876541 3286.0 173.05957 6341.0 174.067719 72467.0 175.039062 44866.0 176.047256 14346.0 177.090942 35590.0 185.407425 3562.0 189.054474 86983.0 189.090561 7841.0 190.044266 4282.0 190.062317 111923.0 202.060425 4117.0 205.086044 1874762.0 210.761383 5872.0 218.05722 13315.0 233.080826 6479675.0 261.075714 1996575.0 273.812347 3496.0 295.955597 3411.0 326.489899 3452.0 356.166473 3561.0 402.109894 20861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121899 PEPMASS=424.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[(4-chlorophenyl)methyl]acetami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(=O)c(CC(O)=NCc3ccc(Cl)cc3)c(C)c2cc1OC INCHI=InChI=1S/C21H20ClNO5/c1-12-15-8-18(26-2)19(27-3)10-17(15)28-21(25)16(12)9-20(24)23-11-13-4-6-14(22)7-5-13/h4-8,10H,9,11H2,1-3H3,(H,23,24) INCHIAUX=FEVVNHWLBJDCQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121899 SCANS=19464 51.56226 2772.0 71.469688 3280.0 81.410133 2823.0 90.993843 2806.0 92.382027 2796.0 99.23172 2957.0 100.430008 2756.0 125.015358 4987.0 148.3871 3228.0 172.394424 3100.0 191.360275 2885.0 248.9664 2602.0 270.509827 3188.0 409.066437 6200.0 424.091949 2557907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121900 PEPMASS=228.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3-trimethoxybenzene-5-carbohydroxamic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NO)cc(OC)c1OC INCHI=InChI=1S/C10H13NO5/c1-14-7-4-6(10(12)11-13)5-8(15-2)9(7)16-3/h4-5,13H,1-3H3,(H,11,12) INCHIAUX=PIULYJCFXUOXIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121900 SCANS=19465 53.039139 25094.0 55.934929 4065.0 56.168999 2572.0 58.029289 3694.0 60.044731 5345.0 61.514561 3012.0 65.039047 29823.0 66.046837 3240.0 67.054733 10386.0 68.997757 5062.0 69.034119 3407.0 72.938049 3482.0 78.034218 6132.0 79.05455 26090.0 80.050034 18814.0 81.033691 38115.0 81.070107 18584.0 83.049553 2851.0 92.0494 4782.0 93.033569 24294.0 93.058006 3262.0 94.041237 6479.0 94.065582 12413.0 95.049217 24273.0 96.044533 6719.0 96.057243 16276.0 97.028519 6827.0 97.064499 4192.0 98.060341 5052.0 105.934837 3272.0 107.036423 10251.0 107.049232 5463.0 108.019897 3478.0 108.044167 41088.0 109.028397 14931.0 109.064774 42992.0 109.987679 2908.0 110.036377 20878.0 110.06012 35517.0 111.044029 20211.0 118.028488 3369.0 121.02861 6181.0 121.051788 3336.0 122.036263 37897.0 122.059898 17324.0 123.043991 30455.0 123.067284 6477.0 124.039352 165254.0 124.051689 32787.0 125.048927 4704.0 125.059486 48185.0 134.024002 4940.0 135.03125 9157.0 136.015015 4771.0 136.039215 74423.0 137.023529 19149.0 137.047821 8237.0 137.059723 27384.0 138.055023 43520.0 138.067474 78360.0 139.039139 52400.0 139.049774 3901.0 139.052094 2983.0 139.062622 36282.0 139.075317 44393.0 140.046631 134473.0 140.07045 90799.0 149.04718 3398.0 149.059769 3693.0 150.054703 35163.0 151.038788 69936.0 152.034073 116807.0 152.046921 49108.0 153.041458 10761.0 153.054611 31944.0 154.062302 878730.0 155.070114 111855.0 156.041687 3340.0 163.939514 5558.0 164.033752 32116.0 166.049973 3380.0 167.033752 20388.0 167.057495 46397.0 168.065186 52120.0 168.079407 4061.0 169.085739 495820.0 178.048874 3964.0 179.033798 14882.0 179.056076 4981.0 180.026352 21411.0 180.043274 10910.0 180.065613 3903.0 181.951096 5351.0 182.081055 899236.0 186.95723 2754.0 193.072479 3087.0 195.065353 390340.0 196.060242 404354.0 197.066513 2911.0 197.085709 3432.0 210.076172 6128.0 211.062271 14196.0 211.083572 358927.0 220.593323 3007.0 228.086105 367701.0 228.231735 39292.0 451.885742 2606.0 452.403534 2873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121901 PEPMASS=226.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,3-trimethoxybenzene-5-carbohydroxamic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NO)cc(OC)c1OC INCHI=InChI=1S/C10H13NO5/c1-14-7-4-6(10(12)11-13)5-8(15-2)9(7)16-3/h4-5,13H,1-3H3,(H,11,12) INCHIAUX=PIULYJCFXUOXIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121901 SCANS=19466 57.993 160328.0 60.54039 2347.0 61.987831 2338.0 65.0028 2942.0 68.924477 2482.0 79.70887 2083.0 82.402351 3098.0 87.92514 3852.0 110.000992 3788.0 111.008148 5407.0 118.659203 2948.0 122.894012 13722.0 123.008942 4126.0 124.040024 2955.0 136.909637 3747.0 137.011734 4442.0 137.99559 3310.0 138.032196 24370.0 139.003403 14450.0 141.912384 15905.0 151.002701 2532.0 152.035004 53319.0 153.018784 32409.0 153.05545 71100.0 163.998016 3987.0 166.026779 25951.0 179.022095 4643.0 181.001068 5131.0 181.050247 12783.0 196.024826 93406.0 209.171249 2733.0 211.04834 189691.0 226.071732 149829.0 243.163879 2448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121902 PEPMASS=285.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetrahydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H INCHIAUX=CCCIGFPBADVTFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121902 SCANS=19467 50.18214 1980.0 58.01004 2343.0 70.583191 2628.0 77.039253 2585.0 91.0186 15742.0 92.374992 2834.0 98.446548 2163.0 100.418053 2000.0 104.280113 2434.0 120.961792 2659.0 133.029343 5152.0 135.009155 21702.0 148.956467 2232.0 149.02449 355376.0 153.019592 13340.0 157.065155 2184.0 180.492142 2273.0 211.039734 2781.0 216.922501 3565.0 228.926682 2934.0 239.036072 4301.0 239.439651 2100.0 281.959564 2597.0 285.040588 286748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121903 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetrahydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H INCHIAUX=CCCIGFPBADVTFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121903 SCANS=19468 55.01844 26031.0 58.38625 3733.0 65.038986 115734.0 65.042793 5800.0 66.732521 4711.0 67.054817 9645.0 68.997467 594268.0 69.033836 85249.0 77.038979 20170.0 79.018143 15873.0 81.03373 215768.0 93.033707 19236.0 95.012756 156027.0 95.049271 21303.0 96.020943 3907.0 97.028831 7081.0 103.018784 4178.0 103.054497 14838.0 105.033493 139008.0 109.028412 122181.0 111.043983 109813.0 115.054314 28292.0 117.069817 18604.0 121.028557 28870.0 121.039558 25859.0 123.044357 38794.0 125.023132 7005.0 127.038803 66828.0 128.061401 30715.0 129.069641 59760.0 131.012115 6798.0 131.049316 20137.0 133.02829 263406.0 137.023315 2261117.0 139.054916 31824.0 141.069916 29366.0 143.049286 21690.0 145.064697 56445.0 147.04332 6860.0 149.023209 34046.0 150.031189 7884.0 151.038864 822192.0 153.018036 155814.0 153.031479 6959.0 155.03389 695787.0 155.048416 41689.0 157.064697 196243.0 159.00795 21384.0 161.060211 8776.0 163.038971 24839.0 166.026001 4036.0 167.048737 22537.0 168.056152 6105.0 168.925522 5386.0 169.06485 22430.0 171.043396 61510.0 173.023132 4457.0 173.059479 125641.0 177.018143 1347562.0 178.025787 23402.0 183.044586 46970.0 184.051331 6028.0 185.059723 200462.0 186.936005 6677.0 187.038742 462617.0 189.054413 78120.0 191.033173 9919.0 192.041336 4356.0 195.043716 18963.0 197.059509 45244.0 199.038437 71840.0 201.054138 85139.0 202.061539 9312.0 203.03595 7438.0 203.070267 30210.0 212.895065 4840.0 213.054367 545111.0 217.04924 54336.0 219.028107 24879.0 219.065689 14358.0 223.038177 40452.0 227.034973 9194.0 230.054321 5992.0 231.064331 57629.0 237.040207 7926.0 241.049194 739924.0 244.035599 7735.0 245.045319 9240.0 245.931107 7939.0 258.052216 34435.0 259.059174 118859.0 259.087891 7790.0 263.904755 16129.0 263.940887 19868.0 269.044037 402169.0 270.051117 13639.0 285.802521 24940.0 286.048798 31132.0 287.054657 17864568.0 288.315704 26786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121904 PEPMASS=571.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,3',4',5'-Tetrahydroxyflavone CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H INCHIAUX=CCCIGFPBADVTFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121904 SCANS=19469 67.039589 2853.0 73.223846 2908.0 83.555267 2804.0 91.018768 15731.0 104.287453 3540.0 133.029053 5279.0 135.008728 33563.0 146.960876 5709.0 149.024368 419586.0 153.019196 14694.0 157.972427 3205.0 174.955933 3913.0 185.060486 3857.0 195.210083 3044.0 211.040649 3764.0 213.056046 4537.0 221.076019 2629.0 232.578201 2879.0 239.035568 5049.0 241.050323 5640.0 243.029358 4450.0 257.045959 4918.0 285.040588 611075.0 289.603119 2904.0 304.278168 2912.0 416.560028 3524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121905 PEPMASS=340.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methylpyrazin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN(C)C(=O)c2cnccn2)cc(OC)c1OC INCHI=InChI=1S/C16H19N3O4/c1-19(16(20)12-9-17-5-6-18-12)10-11-7-13(21-2)15(23-4)14(8-11)22-3/h5-9H,10H2,1-4H3 INCHIAUX=YFXLGGABXFQQEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121905 SCANS=19470 73.947578 3012.0 82.392273 2649.0 83.761971 1961.0 104.277611 2752.0 118.645248 2896.0 130.801514 2380.0 148.05188 3093.0 151.538559 2605.0 157.961548 3321.0 166.014465 2345.0 168.63858 1987.0 181.085449 12604.0 304.612244 2724.0 340.12616 768294.0 358.139038 8935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121906 PEPMASS=318.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-methylpyrazin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CN(C)C(=O)c2cnccn2)cc(OC)c1OC INCHI=InChI=1S/C16H19N3O4/c1-19(16(20)12-9-17-5-6-18-12)10-11-7-13(21-2)15(23-4)14(8-11)22-3/h5-9H,10H2,1-4H3 INCHIAUX=YFXLGGABXFQQEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121906 SCANS=19471 53.039169 7853.0 54.03434 12541.0 61.317032 3310.0 65.038948 7272.0 67.05439 3004.0 78.046638 16309.0 79.054466 26740.0 80.062401 4779.0 81.044952 623082.0 82.393311 3693.0 89.038361 4061.0 91.054253 68675.0 92.062347 7166.0 93.069893 11900.0 94.065117 3231.0 95.049217 32911.0 97.039597 50358.0 104.280708 4366.0 105.033661 3340.0 106.041206 15612.0 106.064934 5441.0 107.048897 56167.0 108.056877 23078.0 108.883888 3697.0 109.039612 7176.0 109.064697 47293.0 110.072578 4194.0 118.041077 4719.0 120.020416 5328.0 120.055862 27139.0 120.081009 6256.0 121.064667 21124.0 121.08828 15081.0 121.528877 3173.0 122.035973 3501.0 122.072029 14960.0 123.043922 74489.0 123.080223 4382.0 124.052063 3823.0 125.034416 13368.0 131.899017 3290.0 132.043274 3325.0 135.04393 15978.0 135.066971 3533.0 136.051697 33353.0 136.075821 33737.0 137.059555 206034.0 138.067398 141136.0 139.075378 5267.0 148.051712 818530.0 148.944107 3353.0 149.059601 16522.0 150.066299 23600.0 151.038788 81804.0 151.076126 4045.0 153.091858 3641.0 154.062241 277706.0 155.068954 11008.0 162.054489 27566.0 164.07045 205767.0 165.055008 32912.0 166.06221 39963.0 166.08638 17887.0 169.085876 119797.0 175.062164 4109.0 176.069962 24951.0 177.078217 37254.0 178.050125 27954.0 180.065094 75606.0 181.085709 4362328.0 185.07103 4782.0 188.07019 6507.0 191.094666 6255.0 192.065323 5307.0 193.070679 4816.0 194.080643 45863.0 195.089066 32452.0 196.096344 105752.0 199.065689 3477.0 199.086655 7200.0 200.093689 6429.0 200.371658 3096.0 204.065796 6751.0 206.081039 17753.0 208.09639 99201.0 210.112213 711399.0 211.116547 7561.0 213.065369 5918.0 214.074081 3477.0 215.08107 18169.0 216.067551 3926.0 217.097275 5422.0 218.082092 5689.0 227.080795 19869.0 228.089111 13356.0 229.074387 6708.0 229.096344 27201.0 230.105087 5124.0 231.075943 14343.0 232.059616 4277.0 233.087662 3780.0 243.075806 28478.0 245.091324 25347.0 257.092224 29464.0 258.100372 5285.0 259.072388 4971.0 261.088562 10545.0 261.123108 21706.0 262.107452 24390.0 271.071503 7385.0 275.102203 6246.0 286.087555 56875.0 286.119659 42693.0 289.117432 48203.0 290.150635 3511.0 291.133453 52365.0 301.117981 15421.0 318.144073 221649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121907 PEPMASS=325.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-acetyl-4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OCc1ccc(Cl)cc1Cl INCHI=InChI=1S/C16H14Cl2O3/c1-10(19)11-4-6-15(16(7-11)20-2)21-9-12-3-5-13(17)8-14(12)18/h3-8H,9H2,1-2H3 INCHIAUX=MIXWIQNBFRIDLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121907 SCANS=19472 61.306252 2547.0 63.739208 2216.0 69.091766 2194.0 73.036797 2410.0 118.654747 3310.0 122.999046 27430.0 123.043198 4930.0 124.007393 5341.0 157.965454 2913.0 158.976013 2858340.0 200.00206 17590.0 243.280029 3023.0 280.783813 2630.0 283.027405 17166.0 293.012543 39482.0 296.153442 2765.0 297.042816 3502.0 325.03833 325607.0 551.166931 2751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121908 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Gingerol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 INCHIAUX=NLDDIKRKFXEWBK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121908 SCANS=19473 52.730061 2790.0 53.039162 2758.0 55.054722 76201.0 56.597511 2250.0 59.969021 2721.0 67.054466 3379.0 68.616173 2420.0 71.085876 3242.0 73.948448 2791.0 78.559937 2511.0 79.0541 6004.0 81.07003 3882.0 81.21936 2400.0 82.017357 2352.0 83.085793 55097.0 84.212402 2680.0 84.959648 3207.0 91.054283 18080.0 94.041473 4262.0 103.054031 60816.0 115.054207 78657.0 116.06144 4429.0 117.069847 396234.0 122.036171 27921.0 123.116699 10317.0 129.069824 14739.0 131.049179 149066.0 137.059692 458390.0 141.127487 27171.0 143.049042 41233.0 143.085159 3136.0 144.057022 6432.0 145.064758 707244.0 146.072617 2583.0 151.075226 4172.0 155.060364 4872.0 157.064682 16087.0 160.051346 3052.0 161.059799 5611.0 162.067459 161430.0 163.075378 81555.0 171.080551 5711.0 175.075684 27100.0 176.083206 3756.0 177.090942 916189.0 179.069839 5346.0 189.089859 18425.0 203.107071 2928.0 217.068481 2404.0 259.168762 41819.0 277.142212 4469.0 277.178131 29328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121909 PEPMASS=317.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Gingerol CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 INCHIAUX=NLDDIKRKFXEWBK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121909 SCANS=19474 59.685638 2305.0 69.411583 2157.0 78.761269 2389.0 79.254082 2389.0 92.370949 2437.0 104.279137 3156.0 137.606232 2236.0 203.067474 9441.0 217.082626 3121.0 249.085144 2546.0 317.171814 338041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121910 PEPMASS=293.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Gingerol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3/t14-/m0/s1 INCHIAUX=NLDDIKRKFXEWBK-AWEZNQCLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121910 SCANS=19475 57.03413 12248.0 61.025181 2253.0 65.043213 2101.0 66.401611 2200.0 66.74202 2276.0 71.013634 14526.0 73.953903 1944.0 84.410133 2092.0 86.056213 2503.0 87.840958 2291.0 99.081917 2661.0 118.655434 3050.0 142.092102 2392.0 164.086075 3613.0 177.092453 13427.0 192.115234 15803.0 192.244812 2082.0 194.971161 2460.0 205.12355 14760.0 207.139618 4654.0 218.095108 3029.0 220.147095 108062.0 220.640045 2529.0 221.155014 148374.0 221.811264 2292.0 235.133728 9097.0 236.105621 118822.0 241.733322 2496.0 274.601349 2166.0 274.881134 16570.0 293.175537 24322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121911 PEPMASS=305.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GNF-Pf-5341 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1 INCHIAUX=BLUAFEHZUWYNDE-DKGJTOOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121911 SCANS=19476 53.0387 10386.0 55.018169 18156.0 55.054729 87026.0 56.965099 11595.0 57.03381 18873.0 57.070461 32357.0 59.049709 13359.0 61.97752 8378.0 65.038712 10048.0 67.054581 262970.0 68.994743 11786.0 69.033661 48635.0 69.07019 99899.0 71.049477 142059.0 79.054466 152906.0 81.033432 9390.0 81.070091 687994.0 82.39769 8718.0 83.010529 61968.0 83.049507 67616.0 91.05423 116280.0 92.377747 10355.0 93.063454 18249.0 93.069901 385892.0 95.048859 43937.0 95.079491 12203.0 95.085587 218519.0 97.064713 58652.0 97.100983 8446.0 99.044022 13029.0 105.069801 282887.0 107.08532 245563.0 109.064774 123154.0 109.101067 346236.0 111.079987 15089.0 112.994797 8957.0 117.069473 11065.0 119.085564 83559.0 119.523483 8506.0 121.064278 13915.0 121.101051 164214.0 123.080063 44748.0 123.116669 236697.0 125.096031 16255.0 131.085175 66996.0 133.101135 320636.0 135.080429 13081.0 135.116302 18458.0 136.205383 12115.0 137.086288 11412.0 137.096115 187969.0 139.111572 245266.0 143.086075 10725.0 144.093307 10604.0 145.100586 43258.0 149.095764 49780.0 149.132019 80032.0 151.111588 952395.0 157.969864 8737.0 159.116516 20177.0 161.095779 75016.0 163.14888 10788.0 167.142776 13451.0 173.132111 45167.0 177.090744 10727.0 177.127167 18733.0 179.10643 230434.0 179.142883 42594.0 191.142319 103221.0 195.137375 110159.0 209.153214 221320.0 209.969543 15339.0 231.135254 172376.0 235.092636 12849.0 245.085831 19161.0 245.114319 491036.0 252.637756 8299.0 259.098541 16556.0 259.129913 424896.0 263.124817 506513.0 264.742432 9836.0 277.104858 40615.0 277.140198 477352.0 305.135101 3951236.0 311.115753 9223.0 323.146088 137512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121912 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GNF-Pf-5341 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14+,15-/m1/s1 INCHIAUX=BLUAFEHZUWYNDE-DKGJTOOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121912 SCANS=19477 53.03907 13499.0 55.01828 11101.0 55.054691 25048.0 57.03384 13403.0 57.070091 4122.0 61.028561 3453.0 65.038963 5491.0 67.054573 110172.0 67.402634 2525.0 69.033813 48984.0 69.070236 23536.0 71.049507 87212.0 73.950943 3507.0 79.049797 3810.0 79.05452 76606.0 81.070084 64632.0 83.049423 25026.0 85.028473 6157.0 85.064903 17177.0 87.043808 3066.0 91.048126 5454.0 91.054283 115860.0 93.069923 192826.0 95.04911 102941.0 95.085518 204712.0 97.064659 42072.0 99.043938 18217.0 99.079903 2902.0 103.053886 4277.0 105.069794 193783.0 107.049133 31373.0 107.085403 124680.0 109.064697 75451.0 109.101143 15491.0 111.04377 15714.0 111.080269 31445.0 113.059402 4996.0 115.054039 6886.0 116.062088 5531.0 117.069489 44381.0 117.077888 3197.0 118.655891 3484.0 119.085411 114553.0 121.064697 149487.0 121.074707 5862.0 121.101051 90281.0 122.07251 5995.0 123.0438 16206.0 123.080292 186069.0 124.05188 4456.0 124.548531 3036.0 125.059402 27574.0 125.095703 5356.0 128.062119 14655.0 129.069794 28457.0 130.077652 15958.0 131.08548 143514.0 133.064667 55180.0 133.101028 106139.0 134.072571 11143.0 135.043839 10514.0 135.0802 91075.0 135.11673 24190.0 137.059601 34783.0 137.096359 20059.0 139.074844 11059.0 141.055008 4356.0 141.069794 10891.0 142.077606 11773.0 143.085037 51557.0 144.056839 3478.0 144.093735 21468.0 145.064911 17755.0 145.100952 118529.0 146.072449 11000.0 147.080231 50178.0 147.116806 5671.0 148.08815 5245.0 149.05957 12315.0 149.083374 5202.0 149.096008 112981.0 149.132416 4724.0 150.067535 3238.0 151.075287 54672.0 151.111557 5213.0 152.08316 11700.0 153.054291 6418.0 153.069244 4111.0 153.091278 4926.0 154.078415 3781.0 155.085419 20693.0 157.085678 16885.0 157.100967 17759.0 158.072571 9637.0 158.109009 15850.0 159.080215 65148.0 159.11644 73070.0 160.08812 3721.0 161.095871 154658.0 162.104141 3254.0 163.075378 32148.0 163.111542 58957.0 163.147552 5298.0 164.082581 3822.0 165.090759 20753.0 167.10614 12960.0 168.092651 13652.0 169.101013 5003.0 171.080048 16846.0 172.087997 17234.0 173.096069 88625.0 173.13237 63059.0 174.103714 11135.0 175.075485 3518.0 175.111343 10561.0 177.090698 63060.0 177.106964 4654.0 177.126892 41633.0 179.106155 44029.0 181.122528 5287.0 183.116104 19438.0 186.103928 11560.0 187.111237 38714.0 189.090622 69893.0 191.106735 73827.0 191.142303 46698.0 195.101547 11616.0 196.087906 5930.0 201.127029 113938.0 203.1064 3444.0 203.142731 10513.0 205.121841 55877.0 207.101318 65789.0 209.117554 4853.0 209.152191 3624.0 211.111694 14286.0 211.190933 3106.0 219.137589 250979.0 223.131683 5719.0 229.122162 91664.0 232.933914 3513.0 235.132111 12097.0 237.090988 3465.0 237.148254 60831.0 247.132431 231012.0 265.142883 705641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121913 PEPMASS=403.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yl 4-methoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 INCHI=InChI=1S/C24H18O6/c1-27-17-7-3-15(4-8-17)13-22-23(25)20-12-11-19(14-21(20)30-22)29-24(26)16-5-9-18(28-2)10-6-16/h3-14H,1-2H3/b22-13- INCHIAUX=SRWVXXOQHDZZPL-XKZIYDEJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121913 SCANS=19478 51.023449 12701.0 53.03643 4774.0 53.039101 107658.0 53.041969 3793.0 55.018162 3893.0 63.02356 3551.0 68.026123 30236.0 68.997566 2965.0 77.038933 4772.0 79.018127 16376.0 79.054604 38296.0 81.033623 13295.0 83.049393 3365.0 84.959602 3316.0 92.025803 69846.0 95.049156 45233.0 103.535767 2776.0 105.044868 6651.0 107.04911 5480.0 111.044472 4074.0 118.660271 3438.0 125.059662 102019.0 135.044037 3210979.0 139.41777 2553.0 150.3284 2868.0 208.822983 3094.0 212.479065 2576.0 323.889557 2715.0 403.117157 210941.0 425.631561 2828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121914 PEPMASS=425.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yl 4-methoxybenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 INCHI=InChI=1S/C24H18O6/c1-27-17-7-3-15(4-8-17)13-22-23(25)20-12-11-19(14-21(20)30-22)29-24(26)16-5-9-18(28-2)10-6-16/h3-14H,1-2H3/b22-13- INCHIAUX=SRWVXXOQHDZZPL-XKZIYDEJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121914 SCANS=19479 54.497219 2745.0 60.736069 2073.0 66.744339 2381.0 85.959976 2170.0 90.976646 14383.0 119.848396 2051.0 164.535599 2335.0 220.93483 13204.0 248.250549 2310.0 288.921265 4674.0 291.615295 2648.0 425.099152 119907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121915 PEPMASS=370.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-11-5-6-14-15(9-11)25-8-7-24-14)10-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-6,9H,7-8,10H2,(H,19,22)(H,20,21,23) INCHIAUX=QYYUAHHHRFEEOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121915 SCANS=19480 53.03907 6160.0 53.843529 2606.0 65.039078 11885.0 66.737694 4313.0 73.028748 3516.0 73.946136 2943.0 77.039131 6299.0 80.049713 14750.0 92.049423 5529.0 93.033623 4379.0 95.049332 3380.0 96.044243 17765.0 104.049103 27636.0 105.033417 20177.0 106.065071 6690.0 108.04435 26121.0 109.833138 2970.0 120.044144 12584.0 122.059647 3198.0 124.039322 3681.0 132.044388 2328655.0 134.060211 3970.0 136.03923 36855.0 136.051788 11431.0 137.059631 58953.0 145.039703 5233.0 147.055222 7311.0 149.060074 11811.0 150.054871 596362.0 151.062668 3472.0 152.070511 355345.0 162.000809 18084.0 162.054794 4996.0 164.070541 215133.0 169.265656 2780.0 190.05101 3351.0 191.027206 522420.0 192.06517 17677.0 193.041687 3229.0 219.02211 2198816.0 237.044418 5280.0 239.977051 3272.0 370.084045 57270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121916 PEPMASS=368.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-11-5-6-14-15(9-11)25-8-7-24-14)10-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-6,9H,7-8,10H2,(H,19,22)(H,20,21,23) INCHIAUX=QYYUAHHHRFEEOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121916 SCANS=19481 57.945751 2613.0 57.97517 315039.0 59.448898 2755.0 60.538559 3660.0 66.743973 2496.0 69.538513 2820.0 82.400513 3694.0 91.400749 2673.0 94.029617 6170.0 101.453613 3658.0 102.035042 3327.0 112.470833 2487.0 116.038261 3257.0 122.02478 26988.0 134.405426 3347.0 145.027451 6007.0 145.040604 185898.0 147.019821 6666.0 152.093765 2635.0 161.035461 51213.0 175.05101 16420.0 176.004745 33724.0 177.012726 607307.0 186.03035 17745.0 189.012787 83339.0 189.031708 3650.0 190.038086 32982.0 191.028381 240364.0 193.992554 2876.0 196.039169 73543.0 198.067398 5372.0 210.067123 139011.0 217.007339 67841.0 222.067215 31140.0 224.047867 35934.0 237.065552 3514.0 238.062057 405331.0 248.045914 5309.0 249.054855 34471.0 264.077637 134020.0 264.109741 5410.0 265.05069 4389.0 266.057037 863932.0 293.075592 3417.0 294.088409 1728305.0 368.070648 303847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121917 PEPMASS=392.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-11-5-6-14-15(9-11)25-8-7-24-14)10-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-6,9H,7-8,10H2,(H,19,22)(H,20,21,23) INCHIAUX=QYYUAHHHRFEEOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121917 SCANS=19482 82.37117 2461.0 92.37117 3531.0 149.023529 3147.0 164.190338 2397.0 213.00856 5881.0 215.024765 15694.0 225.158264 3382.0 241.004013 152331.0 246.016464 2885.0 318.085571 6299.0 392.066956 2447413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121918 PEPMASS=426.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-2-8-15(9-3-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-6-4-13(21)5-7-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=NPGUTJIIJKEPJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121918 SCANS=19483 104.049347 3888.0 105.069893 6409.0 118.065353 5197.0 125.244148 3526.0 130.065079 45492.0 131.072906 5597.0 133.052765 3773.0 135.026321 5595.0 140.026169 4774.0 145.075668 19654.0 148.021149 4208.0 148.075699 14312.0 149.626251 3069.0 150.037201 18658.0 157.075272 27901.0 157.961319 3465.0 158.059387 35006.0 158.083923 4975.0 159.067764 22204.0 160.076324 4702.0 162.036987 303690.0 163.045258 4614.0 164.052704 42608.0 166.005371 3612.0 169.07605 18739.0 172.086639 96514.0 174.037048 15647.0 175.031815 39677.0 184.086746 38718.0 185.071747 5046.0 185.095016 16705.0 189.047913 264450.0 190.031845 304049.0 193.042847 133040.0 198.066177 34271.0 199.032196 3901.0 202.043335 68814.0 207.057922 6060.0 211.073853 16339.0 212.081635 949553.0 213.089386 90955.0 216.058685 189258.0 217.043381 24828.0 227.027405 5627.0 230.037949 500408.0 237.076767 22950.0 238.084274 97674.0 239.092667 15939.0 244.053543 2803731.0 246.070755 4822.0 246.25116 3535.0 253.054688 29579.0 256.040619 16835.0 257.048553 228687.0 262.06369 84054.0 271.064301 1495578.0 272.048401 4659.0 299.059204 3889728.0 320.770355 3847.0 373.886444 3514.0 426.07843 50201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121919 PEPMASS=424.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-2-8-15(9-3-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-6-4-13(21)5-7-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=NPGUTJIIJKEPJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121919 SCANS=19484 57.975201 87456.0 59.966888 2417.0 65.010483 4893.0 65.01413 95006.0 65.998077 56321.0 66.743156 4359.0 68.013947 4779.0 69.009102 3451.0 76.5522 2741.0 80.992706 2753.0 92.02533 42860.0 92.379784 3843.0 93.009193 3505.0 96.986313 5773.0 118.656807 2650.0 121.758774 2690.0 126.011383 3147.0 131.061264 5014.0 151.00618 5814.0 155.061279 562498.0 156.056503 14770.0 162.00148 39297.0 164.998383 103498.0 169.983337 32807.0 182.072342 30140.0 187.03331 44985.0 197.058502 43657.0 197.978287 240752.0 198.065674 19439.0 214.044189 6317.0 223.062363 3052.0 225.07785 370115.0 228.023636 18502.0 230.037659 4827.0 232.015411 18446.0 236.07074 15444.0 237.077087 3499.0 241.073318 15903.0 255.003967 5031.0 255.034241 163055.0 256.042114 200699.0 257.049988 237645.0 269.050201 32054.0 271.065857 51416.0 297.045471 35257.0 313.58667 3144.0 315.715179 2763.0 350.08136 86609.0 424.06369 324013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121920 PEPMASS=448.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-2-8-15(9-3-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-6-4-13(21)5-7-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=NPGUTJIIJKEPJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121920 SCANS=19485 81.342796 2696.0 92.370247 2698.0 108.517883 3357.0 118.645981 2907.0 195.065582 3785.0 196.067307 3740.0 202.076584 2875.0 244.052536 4740.0 249.073792 6698.0 259.286102 3215.0 271.065491 4042.0 279.03067 120958.0 280.038391 50317.0 303.227631 3189.0 313.536133 3185.0 321.040527 6322.0 447.546326 28098.0 448.059509 3730975.0 466.129395 3058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121921 PEPMASS=849.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-2-8-15(9-3-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-6-4-13(21)5-7-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=NPGUTJIIJKEPJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121921 SCANS=19486 62.313808 3560.0 65.014297 12030.0 65.998093 7283.0 66.742989 3967.0 82.399841 4493.0 92.025269 5009.0 92.377731 4231.0 111.584648 3517.0 131.741104 3762.0 136.207748 4444.0 145.94104 3227.0 155.061707 90383.0 158.414719 3516.0 164.998947 13751.0 169.983505 4592.0 192.386429 3300.0 197.979523 19137.0 210.908188 5426.0 225.078461 48460.0 255.035263 25244.0 256.042114 30495.0 257.049042 34351.0 271.067169 4116.0 277.299316 3421.0 277.562225 4040.0 383.337799 3685.0 422.108398 8686.0 424.064026 138793.0 426.060791 25584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121922 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trioxsalen CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121922 SCANS=19487 56.782139 2551.0 62.300961 2294.0 65.038849 3028.0 69.033836 11759.0 71.327751 2777.0 81.069656 2623.0 91.054314 23412.0 92.377182 3144.0 94.135513 2304.0 97.076271 2454.0 101.329323 2380.0 103.054192 4348.0 104.287773 2773.0 105.069923 31570.0 115.053963 29614.0 116.061684 4140.0 117.069733 28915.0 118.651512 2759.0 126.032402 2828.0 128.061981 36660.0 129.069702 199792.0 130.07785 27498.0 131.085388 55924.0 136.211243 2993.0 140.418442 2656.0 141.069748 83565.0 142.077637 545829.0 143.085587 13806.0 144.057495 3401.0 145.064865 49509.0 145.10112 86852.0 145.113617 4858.0 152.061874 17264.0 153.06987 13267.0 154.077988 5058.0 155.048492 6117.0 155.085312 79104.0 155.37767 2467.0 157.100784 71997.0 158.072647 57414.0 159.0802 22975.0 165.06987 11389.0 167.085876 15379.0 168.522186 2634.0 169.063538 23330.0 169.869125 2786.0 170.07254 122980.0 173.095917 464332.0 183.080063 36363.0 185.0961 34892.0 186.067017 43843.0 187.075119 3861.0 189.054474 3826.0 201.090759 106083.0 214.062546 10092.0 229.085617 2321813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121923 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trioxsalen CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121923 SCANS=19488 67.054573 4181.0 69.03392 11858.0 69.251907 2973.0 70.912727 2329.0 79.021584 5822.0 91.05426 25306.0 103.053818 5373.0 105.069878 53784.0 106.680573 2944.0 115.054123 50278.0 116.061882 5927.0 117.069656 46058.0 120.988724 2992.0 128.061798 56222.0 129.069733 279775.0 130.077896 40374.0 131.085373 72197.0 132.850235 3053.0 141.069748 118775.0 142.077667 779156.0 143.085663 17709.0 145.06485 62252.0 145.101059 113345.0 152.061722 27524.0 153.069305 23033.0 154.077621 5666.0 155.04921 13599.0 155.085266 117972.0 155.099319 4657.0 157.065338 6575.0 157.101028 122121.0 158.072525 80035.0 159.08107 27711.0 162.885284 3135.0 165.069977 22091.0 166.077789 5715.0 167.085632 24787.0 169.06395 24966.0 170.072464 158152.0 170.08873 5840.0 173.095947 636922.0 183.08046 43716.0 184.086685 2863.0 185.059814 5604.0 185.096237 51003.0 186.067291 65378.0 187.075943 4486.0 189.054642 5120.0 200.079437 4517.0 201.090775 142245.0 214.062408 18390.0 229.085693 3396645.0 232.339005 2968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121924 PEPMASS=251.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trioxsalen CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121924 SCANS=19489 50.05024 2054.0 61.461418 2127.0 62.57793 2148.0 65.352257 2218.0 72.841377 2045.0 74.498421 1994.0 98.984169 56559.0 104.290413 2247.0 107.326591 2099.0 108.128677 2212.0 109.010262 2112.0 118.536377 2435.0 118.657761 2338.0 176.990601 5568.0 184.998871 5395.0 185.49855 4021.0 185.995941 78453.0 191.492661 5490.0 194.504272 2414.0 195.001129 14877.0 197.502823 15465.0 199.499802 2901.0 199.995239 15448.0 200.497177 76489.0 202.50119 2800.0 203.0 12502.0 208.504135 2321.0 209.004227 4363.0 209.502167 15206.0 211.007126 2562.0 211.50592 12133.0 212.005051 75672.0 219.517303 21373.0 221.011627 2245.0 223.513489 9326.0 228.522461 5052.0 231.023865 3660.0 232.661133 2319.0 250.718582 2908.0 251.067444 217626.0 269.078857 4260.0 292.095917 3448.0 303.412598 3361.0 312.432465 2593.0 326.08313 2315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121925 PEPMASS=251.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trioxsalen CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1 INCHI=InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3 INCHIAUX=FMHHVULEAZTJMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121925 SCANS=19490 54.453461 2252.0 58.332489 2132.0 60.533932 2491.0 68.330437 3062.0 81.070229 2381.0 84.959869 2783.0 92.35981 2061.0 98.984207 135312.0 109.416527 2082.0 174.991913 8012.0 180.692505 2446.0 204.937469 3958.0 227.954834 2839.0 238.37146 2263.0 251.067322 115152.0 251.12616 8844.0 251.161407 15653.0 251.199738 3026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121926 PEPMASS=150.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxal CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121926 SCANS=19491 53.039371 1733272.0 58.75317 106422.0 64.925087 88659.0 65.039307 1274290.0 67.054947 8616572.0 67.671356 82960.0 77.039169 155657.0 79.054939 1204424.0 81.034218 400019.0 92.349922 110811.0 93.058113 358712.0 94.065712 19539274.0 95.049873 167387.0 96.045029 541094.0 106.065628 5512513.0 119.514969 118553.0 122.019531 124528.0 122.060333 10573018.0 126.581009 90879.0 148.03949 524644.0 150.055084 32007904.0 168.065536 2770916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121927 PEPMASS=168.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxal CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121927 SCANS=19492 50.333019 5288.0 53.039379 49829.0 56.050228 12129.0 62.9608 6293.0 65.03936 32678.0 67.05497 205454.0 70.066162 5780.0 70.631973 6259.0 79.054787 32626.0 80.058327 20836.0 81.034393 19318.0 93.057968 11054.0 94.065727 688879.0 95.049744 25296.0 96.044792 11739.0 98.061043 6825.0 106.065643 158341.0 108.053223 21868.0 110.060493 12266.0 112.039703 7721.0 118.624573 6686.0 122.060371 568939.0 137.047318 5944.0 138.054382 9061.0 140.070694 11000.0 148.03923 11823.0 150.055099 2514817.0 168.065628 1668288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121928 PEPMASS=166.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pyridoxal CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C=O)c1O INCHI=InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121928 SCANS=19493 55.013451 2708.0 57.60461 2353.0 66.882988 2350.0 73.853203 2543.0 82.395653 2601.0 92.050583 27576.0 93.034721 2748.0 94.0299 10982.0 94.037643 9658.0 95.014061 3627.0 96.0177 2941.0 107.22963 2288.0 108.045609 655613.0 110.061043 2944.0 114.787468 2590.0 120.045578 37443.0 121.029251 2858.0 122.026817 7452.0 122.037537 165426.0 122.061111 10707.0 123.033211 2408.0 123.044937 2464.0 128.107422 2453.0 136.040482 59026.0 137.024628 3543.0 138.056198 706641.0 152.035049 3623.0 164.035339 4087.0 166.05101 395885.0 167.246277 2523.0 183.912659 9560.0 219.963547 2380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121929 PEPMASS=777.694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-thyroxine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121929 SCANS=19494 55.018452 121417.0 60.336121 124940.0 63.023548 275760.0 65.039124 224414.0 66.046989 275591.0 74.024361 175241.0 78.047043 317761.0 79.01841 213624.0 80.049942 640907.0 80.100853 148176.0 89.039093 910163.0 90.046799 1050839.0 91.018173 795741.0 92.026253 1145901.0 92.049629 201463.0 93.033867 172144.0 103.054657 288802.0 104.04998 1916567.0 105.034019 546972.0 105.05764 3166790.0 108.044693 150565.0 111.03167 524326.0 114.613327 128261.0 115.054443 1829145.0 117.048622 260420.0 117.05761 6842686.0 118.065529 2282913.0 119.013184 144376.0 127.054123 252067.0 129.07016 236124.0 131.049713 170531.0 132.044662 448782.0 133.052017 513583.0 136.214447 146094.0 139.054062 924218.0 140.061813 944965.0 141.069885 4485527.0 141.08197 168611.0 145.065598 161026.0 152.061783 802237.0 153.070343 622618.0 154.064972 199668.0 155.048981 4870114.0 166.042572 152757.0 167.072968 2566753.0 168.057083 4297893.0 168.080887 2312310.0 169.064743 11049893.0 178.064392 247665.0 179.048615 2165281.0 181.064957 2257533.0 182.036377 939383.0 183.044632 1966678.0 184.050888 161322.0 193.221664 148356.0 195.044144 574352.0 195.067566 784165.0 196.052277 1160631.0 196.075455 5984122.0 197.059723 13794661.0 203.942261 214400.0 204.914047 153754.0 205.922226 167110.0 206.059952 323897.0 207.043915 996407.0 207.065399 256665.0 208.051956 677717.0 209.062103 181810.0 211.039459 1626710.0 211.383728 197107.0 216.950912 3264043.0 217.922287 2123383.0 222.054337 711643.0 223.062744 12363058.0 224.047058 330011.0 224.069931 2754770.0 225.054626 928094.0 228.041428 151612.0 231.960922 163229.0 232.945801 3658706.0 236.045807 265629.0 242.953537 1358757.0 243.962143 248423.0 245.941193 180121.0 247.608047 141766.0 253.04953 862950.0 259.956635 8222877.0 260.964844 569467.0 266.964142 160338.0 277.957184 170755.0 280.945007 635170.0 293.951691 254344.0 294.962738 1048216.0 295.969025 563148.0 305.951721 208606.0 306.961761 311355.0 308.939697 894304.0 309.948334 4890890.0 312.934753 285086.0 321.976349 257419.0 322.955963 17465450.0 323.963776 13899725.0 323.99881 153219.0 324.933624 223014.0 326.950317 157166.0 332.826355 294437.0 333.946045 1205992.0 334.956268 575643.0 335.96286 475137.0 336.935364 4102794.0 337.9422 1240293.0 345.834106 1680040.0 348.95813 219835.0 349.966675 3212140.0 350.979309 5061458.0 351.95752 612787.0 353.936584 517847.0 358.841431 317901.0 360.820892 566215.0 362.951111 190307.0 378.945099 912882.0 379.953461 2416507.0 448.851746 1277562.0 450.86731 809399.0 460.851654 191209.0 464.847107 512563.0 470.673981 161033.0 476.867828 709735.0 477.87442 153004.0 478.860046 269314.0 576.76709 960003.0 604.78418 1483431.0 633.763062 5603303.0 718.652222 920065.0 731.688477 24262614.0 760.659912 204070.0 777.69928 959154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121930 PEPMASS=775.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-thyroxine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121930 SCANS=19495 62.878109 61771.0 67.291656 58924.0 71.478157 56750.0 72.00885 1170411.0 84.197144 66797.0 85.405418 89012.0 92.400307 108805.0 118.685387 67937.0 126.905197 92624912.0 158.00473 64405.0 203.641647 68254.0 253.810791 63439.0 303.433014 218491.0 359.815704 111195.0 475.866089 144029.0 476.873901 321053.0 574.752075 1955037.0 588.767822 501808.0 603.779053 2027549.0 648.760742 72009.0 758.653809 1124419.0 775.68103 1153557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121931 PEPMASS=811.656 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-thyroxine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121931 SCANS=19496 72.00901 24593.0 92.399048 4651.0 116.446159 3463.0 126.905258 1953446.0 128.16951 3446.0 136.237335 3592.0 138.249756 3901.0 204.450302 4428.0 408.749176 3623.0 457.263275 4117.0 574.75238 19446.0 603.779358 73162.0 680.062195 4104.0 758.657349 18778.0 775.681335 90876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121932 PEPMASS=564.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-m ethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O INCHI=InChI=1S/C32H39NO8/c1-7-39-27-17-21(8-10-24(27)34)30-29(32(36)41-13-12-40-18(2)3)19(4)33-23-14-22(15-25(35)31(23)30)20-9-11-26(37-5)28(16-20)38-6/h8-11,16-18,22,30,33-34H,7,12-15H2,1-6H3 INCHIAUX=FUOQAYXHADBSHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121932 SCANS=19497 55.30859 2664.0 62.947189 2630.0 64.908203 2680.0 65.002747 12155.0 67.01844 4224.0 72.707024 2884.0 82.406593 2983.0 83.013641 4990.0 91.018837 23556.0 92.38707 3084.0 95.01358 22201.0 98.627731 3106.0 103.092506 2978.0 104.297462 4912.0 108.021698 45765.0 109.029411 118748.0 111.008667 35534.0 123.008598 24293.0 124.016548 48703.0 131.9823 2881.0 137.061096 25376.0 139.00351 5646.0 158.061081 5299.0 181.037491 5475.0 184.926132 2737.0 200.071686 3030.0 201.649597 2893.0 210.40799 3026.0 211.06369 3270.0 212.072311 3113.0 239.058456 6420.0 266.083069 6393.0 280.098114 6640.0 288.123901 11843.0 294.114899 11573.0 296.130646 4661.0 342.135345 31280.0 354.131531 5148.0 359.869904 3481.0 371.114868 12869.0 373.091919 4296.0 374.103851 24345.0 381.123016 4178.0 388.117737 21709.0 389.125732 19128.0 396.145172 14873.0 397.153778 4688.0 400.083832 4220.0 401.089661 4453.0 402.132782 14426.0 404.150574 28882.0 410.159546 4375.0 415.106232 4905.0 416.113159 5040.0 430.129333 17650.0 520.191589 3412.0 535.221985 3438.0 564.260437 749394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121933 PEPMASS=566.275 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-m ethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O INCHI=InChI=1S/C32H39NO8/c1-7-39-27-17-21(8-10-24(27)34)30-29(32(36)41-13-12-40-18(2)3)19(4)33-23-14-22(15-25(35)31(23)30)20-9-11-26(37-5)28(16-20)38-6/h8-11,16-18,22,30,33-34H,7,12-15H2,1-6H3 INCHIAUX=FUOQAYXHADBSHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121933 SCANS=19498 81.033546 2959.0 91.05452 3880.0 92.377678 4311.0 101.372223 3128.0 104.049561 3831.0 117.057297 21851.0 122.060028 56374.0 124.052048 21854.0 130.064972 17855.0 131.072662 14283.0 132.044571 15590.0 132.080856 51947.0 134.060852 3605.0 139.075119 34882.0 150.054886 323952.0 151.074646 29584.0 158.059601 70765.0 160.039276 76748.0 160.075531 47393.0 165.078125 20305.0 176.07048 78934.0 178.049774 818585.0 186.054855 59730.0 191.07045 3824.0 192.065277 13190.0 204.065445 352505.0 206.080246 3322.0 208.562866 6578.0 208.582764 3495.0 222.075455 15573.0 224.070908 3106.0 241.07431 4082.0 250.083328 3098.0 257.164612 3383.0 264.121429 3860.0 296.29953 3288.0 298.107269 14384.0 300.122711 3888.0 303.203308 5214.0 308.090454 7237.0 310.104767 4282.0 312.085968 5524.0 324.122192 29268.0 326.1026 46950.0 342.133331 179289.0 370.165344 7102.0 370.631805 3120.0 428.206146 1042028.0 462.191223 37567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121934 PEPMASS=588.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-m ethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O INCHI=InChI=1S/C32H39NO8/c1-7-39-27-17-21(8-10-24(27)34)30-29(32(36)41-13-12-40-18(2)3)19(4)33-23-14-22(15-25(35)31(23)30)20-9-11-26(37-5)28(16-20)38-6/h8-11,16-18,22,30,33-34H,7,12-15H2,1-6H3 INCHIAUX=FUOQAYXHADBSHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121934 SCANS=19499 51.318409 3534.0 73.472382 2972.0 94.552017 3026.0 147.151367 3654.0 178.049088 4641.0 255.133209 3399.0 513.865173 3162.0 559.211792 4273.0 573.229248 7229.0 588.256287 3919383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121935 PEPMASS=610.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-m ethyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)ccc1O INCHI=InChI=1S/C32H39NO8/c1-7-39-27-17-21(8-10-24(27)34)30-29(32(36)41-13-12-40-18(2)3)19(4)33-23-14-22(15-25(35)31(23)30)20-9-11-26(37-5)28(16-20)38-6/h8-11,16-18,22,30,33-34H,7,12-15H2,1-6H3 INCHIAUX=FUOQAYXHADBSHX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121935 SCANS=19500 50.477112 2467.0 66.752762 2957.0 70.944763 2729.0 71.118896 2512.0 76.208107 2690.0 80.24691 2694.0 80.635483 3065.0 82.413963 2340.0 185.419159 2825.0 227.668365 3103.0 272.788483 2891.0 300.388519 3188.0 303.22464 6080.0 447.071899 2791.0 564.260376 68177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121936 PEPMASS=631.375 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(3-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc([N+](=O)[O-])c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-13-14-36(6)29(33(30,2)3)12-15-38(8)31(36)28(42)21-26-27-22-35(5,17-16-34(27,4)18-19-37(26,38)7)32(43)39-24-10-9-11-25(20-24)40(44)45/h9-11,20-21,27,29-31H,12-19,22H2,1-8H3,(H,39,43) INCHIAUX=PTPCWEVNYOLFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121936 SCANS=19501 59.013329 47784.0 59.588291 4457.0 60.822601 3921.0 63.774441 3666.0 77.270844 4263.0 80.026573 19824.0 86.986343 18014.0 94.682281 3893.0 105.021889 4960.0 107.037758 739591.0 112.985489 48718.0 134.024872 17275.0 136.616165 6331.0 136.92215 5139.0 137.03569 7385642.0 137.457153 5766.0 138.866226 3853.0 148.028259 17203.0 148.351791 4558.0 148.867188 3955.0 154.973846 5074.0 156.911087 4129.0 181.024551 4328.0 220.653427 4695.0 222.961334 4469.0 242.132309 4642.0 266.565369 3802.0 267.776917 4645.0 290.947998 36075.0 358.939392 8151.0 375.270599 5128.0 391.301544 19728.0 405.315125 30860.0 435.288696 8612.0 449.305908 4843.0 451.321503 9414.0 465.33783 25190.0 541.310059 20499.0 557.341919 5692.0 571.354431 266321.0 601.331238 26179.0 631.37616 6079978.0 635.551941 6108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121937 PEPMASS=633.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(3-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc([N+](=O)[O-])c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-13-14-36(6)29(33(30,2)3)12-15-38(8)31(36)28(42)21-26-27-22-35(5,17-16-34(27,4)18-19-37(26,38)7)32(43)39-24-10-9-11-25(20-24)40(44)45/h9-11,20-21,27,29-31H,12-19,22H2,1-8H3,(H,39,43) INCHIAUX=PTPCWEVNYOLFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121937 SCANS=19502 91.054459 138521.0 93.063713 8586.0 93.070061 230148.0 95.049042 21073.0 95.085709 501083.0 97.064796 31038.0 97.101097 36424.0 103.054176 5381.0 105.069946 262699.0 107.048859 7704.0 107.085587 455772.0 109.064987 38254.0 109.101227 222541.0 111.080437 19746.0 117.070099 23823.0 119.085564 559906.0 121.064613 48763.0 121.101189 428618.0 121.824028 4037.0 123.080704 47254.0 123.116837 222907.0 125.096107 7408.0 129.069855 6351.0 131.085495 80460.0 133.06517 7975.0 133.101227 389863.0 135.080399 127434.0 135.116821 340991.0 137.095551 22061.0 137.132507 87494.0 139.111679 33289.0 142.078156 4828.0 143.085419 44796.0 144.093307 5502.0 145.101212 147448.0 146.109283 5250.0 147.080811 31528.0 147.116821 254506.0 149.096176 357148.0 149.132446 73130.0 151.111832 17124.0 153.127213 6371.0 155.085159 9252.0 156.093872 7116.0 157.101318 104240.0 158.108719 6641.0 159.080215 22977.0 159.11673 125628.0 160.124603 8331.0 161.096252 69613.0 161.132462 124457.0 163.050705 5979.0 163.11171 44805.0 163.147736 29435.0 165.029388 22090.0 169.100754 32933.0 171.116837 74453.0 173.096176 26676.0 173.132492 205091.0 175.112122 67556.0 175.148117 298995.0 177.12709 15594.0 177.163498 47683.0 181.098434 3895.0 182.107895 5817.0 183.117447 34250.0 184.127441 4978.0 185.132431 49653.0 187.111343 9509.0 187.148056 69337.0 189.12709 39081.0 189.163742 666806.0 191.14357 18644.0 191.179367 40531.0 197.132462 55011.0 198.140686 5465.0 199.148209 106266.0 201.127258 15445.0 201.163391 31752.0 203.14212 9628.0 207.076431 8124.0 207.174164 4279.0 210.141235 4414.0 211.147766 42450.0 213.163345 57159.0 215.14328 68265.0 215.179733 20510.0 217.158585 128130.0 223.147125 5598.0 224.155396 4816.0 225.163651 18660.0 227.179703 44790.0 229.158691 24023.0 229.194733 18382.0 231.17421 6719.0 235.169876 7576.0 237.163284 5795.0 239.179108 23376.0 241.19519 19832.0 243.1754 4698.0 243.210434 16353.0 245.091721 9788.0 245.189499 9640.0 247.107834 6106.0 253.194611 65857.0 255.210251 5065.0 257.190277 17308.0 261.124207 31010.0 265.195374 6068.0 267.211456 23760.0 271.205231 51938.0 273.126312 5425.0 277.181213 5422.0 279.20932 4576.0 301.154266 6142.0 325.176422 3734.0 355.203644 56720.0 368.147614 4120.0 389.319855 34885.0 405.066284 5464.0 407.331207 49940.0 437.241547 21981.0 467.352234 29204.0 548.149719 4305.0 555.357056 24091.0 573.369934 62451.0 633.389709 4668798.0 674.414612 6768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121938 PEPMASS=655.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(3-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc([N+](=O)[O-])c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-13-14-36(6)29(33(30,2)3)12-15-38(8)31(36)28(42)21-26-27-22-35(5,17-16-34(27,4)18-19-37(26,38)7)32(43)39-24-10-9-11-25(20-24)40(44)45/h9-11,20-21,27,29-31H,12-19,22H2,1-8H3,(H,39,43) INCHIAUX=PTPCWEVNYOLFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121938 SCANS=19503 50.785759 3036.0 56.798931 3120.0 59.456692 2859.0 59.504959 2858.0 61.514591 3075.0 67.054703 4009.0 70.428162 2860.0 71.229919 2814.0 71.406433 4083.0 79.05426 3211.0 81.070183 16297.0 83.010223 4237.0 83.086143 3233.0 92.370178 4769.0 93.069801 15065.0 95.085716 30389.0 105.070107 12707.0 107.085472 22785.0 109.101303 15283.0 118.645767 5312.0 119.085373 17543.0 121.064621 4276.0 121.101288 24759.0 123.117012 4855.0 128.588913 3279.0 133.101318 14277.0 135.116806 4159.0 145.101639 3450.0 147.116592 5665.0 149.13353 5823.0 159.117828 5052.0 173.132416 4499.0 189.163574 6046.0 209.092102 3024.0 304.2117 3997.0 352.626862 4191.0 595.347717 50850.0 655.371948 2976928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121939 PEPMASS=1263.76 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(3-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc([N+](=O)[O-])c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-13-14-36(6)29(33(30,2)3)12-15-38(8)31(36)28(42)21-26-27-22-35(5,17-16-34(27,4)18-19-37(26,38)7)32(43)39-24-10-9-11-25(20-24)40(44)45/h9-11,20-21,27,29-31H,12-19,22H2,1-8H3,(H,39,43) INCHIAUX=PTPCWEVNYOLFMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121939 SCANS=19504 92.391006 8009.0 98.537193 8168.0 105.02169 16230.0 107.037659 971853.0 109.772003 8205.0 112.777603 9560.0 134.024887 15925.0 136.617538 12132.0 137.035614 10621821.0 154.34697 9196.0 162.008987 9401.0 232.953293 9030.0 256.233154 11196.0 391.303101 21211.0 405.315826 103532.0 418.826935 8455.0 435.290588 44273.0 449.30661 9589.0 451.322144 70491.0 465.336914 122273.0 492.260345 8817.0 541.306274 71788.0 571.354553 1422898.0 601.329102 141001.0 631.376404 14679724.0 632.385803 16157.0 642.912537 10052.0 755.911682 9849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121940 PEPMASS=268.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[(methylamino)thioxomethyl]amino}carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C11H15N3O3S/c1-12-11(18)14-13-10(15)7-4-5-8(16-2)9(6-7)17-3/h4-6H,1-3H3,(H,13,15)(H2,12,14,18) INCHIAUX=IQOMOUXYZRGOAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121940 SCANS=19505 55.02964 25203.0 57.00906 3370.0 57.975189 228959.0 67.018784 31938.0 68.997757 2899.0 71.973846 4599.0 71.978363 143232.0 78.949226 2455.0 87.001984 190065.0 89.030258 2749.0 92.390793 2649.0 93.034508 15867.0 95.013672 41630.0 108.021523 82343.0 109.029457 20926.0 111.008774 23549.0 112.987823 4327.0 119.013474 3068.0 123.008621 590509.0 123.044937 668626.0 136.016174 4396.0 137.0242 37041.0 138.031784 11933.0 139.004135 4364.0 151.039429 21119.0 152.010742 3687.0 162.0439 6043.0 165.03009 43266.0 173.990265 2760.0 175.014694 3831.0 176.047501 3010.0 177.066635 5838.0 179.046432 12369.0 180.05368 956950.0 189.03154 3523.0 190.038712 22743.0 195.077103 1530005.0 204.041122 78053.0 205.061478 56414.0 211.189926 5879.0 219.064941 48927.0 221.841904 17981.0 234.088074 77302.0 234.114731 3380.0 237.033478 164877.0 268.075714 549162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121941 PEPMASS=270.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[(methylamino)thioxomethyl]amino}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C11H15N3O3S/c1-12-11(18)14-13-10(15)7-4-5-8(16-2)9(6-7)17-3/h4-6H,1-3H3,(H,13,15)(H2,12,14,18) INCHIAUX=IQOMOUXYZRGOAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121941 SCANS=19506 51.0233 5448.0 53.03896 70991.0 55.381008 2832.0 58.298141 2543.0 59.024132 5648.0 64.527634 2691.0 65.038788 14737.0 66.046654 50140.0 67.054337 3436.0 68.025917 2837.0 68.997398 31452.0 69.033653 13539.0 71.566498 3302.0 73.628563 2765.0 73.964058 3055.0 74.005966 5740.0 77.03862 15834.0 79.017899 6578.0 79.054298 175694.0 81.033379 13476.0 81.069923 47011.0 82.04126 11234.0 83.049026 5105.0 85.028091 4416.0 91.054047 12455.0 92.025574 14457.0 92.392487 3138.0 94.041138 114346.0 95.04908 29679.0 97.028267 4586.0 98.035942 28721.0 105.033096 18058.0 107.012497 4805.0 107.048714 25422.0 109.020538 3914.0 109.028191 59940.0 109.064499 114286.0 110.035439 6027.0 111.007301 23384.0 121.027748 12433.0 122.026192 5610.0 122.035843 138556.0 124.051559 88899.0 125.059334 12282.0 126.0308 84172.0 137.023132 5052.0 137.059265 10993.0 139.074814 89730.0 141.053894 22015.0 152.070099 28956.0 154.025513 16168.0 154.784439 2864.0 155.069702 123659.0 164.505051 3021.0 165.054092 3325965.0 180.063263 3181.0 181.072754 15511.0 195.883743 4117.0 197.026062 3589.0 197.091354 157118.0 214.052292 11486.0 239.047211 28323.0 244.391022 2986.0 246.896194 2926.0 253.952454 3231.0 256.049591 3142.0 270.089661 5949.0 278.049896 2659.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121942 PEPMASS=292.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[(methylamino)thioxomethyl]amino}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C11H15N3O3S/c1-12-11(18)14-13-10(15)7-4-5-8(16-2)9(6-7)17-3/h4-6H,1-3H3,(H,13,15)(H2,12,14,18) INCHIAUX=IQOMOUXYZRGOAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121942 SCANS=19507 51.42778 2107.0 57.07029 2402.0 81.069817 13343.0 84.080879 11174.0 85.064301 3071.0 86.412613 2209.0 99.043587 9388.0 104.298698 2630.0 114.565361 3067.0 116.159981 2440.0 123.116127 10574.0 143.093384 5017.0 145.049072 11918.0 157.981644 3046.0 158.361008 2715.0 161.74762 2220.0 174.534698 2626.0 197.985764 2570.0 202.107208 9049.0 203.055298 2877.0 214.279404 2313.0 219.07341 13570.0 220.143341 2178.0 258.083923 5226.0 261.029541 856938.0 279.040527 4008.0 292.071198 74380.0 302.055939 12788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121943 PEPMASS=537.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[(methylamino)thioxomethyl]amino}carboxamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(S)NN=C(O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C11H15N3O3S/c1-12-11(18)14-13-10(15)7-4-5-8(16-2)9(6-7)17-3/h4-6H,1-3H3,(H,13,15)(H2,12,14,18) INCHIAUX=IQOMOUXYZRGOAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121943 SCANS=19508 55.029659 3198.0 55.165531 2656.0 57.975231 20948.0 60.546131 3477.0 71.978363 12733.0 87.001778 13613.0 94.755997 2865.0 104.299828 2939.0 108.021507 4972.0 114.992828 2745.0 118.672318 3297.0 123.008781 40301.0 123.045341 49134.0 128.356598 3088.0 138.709641 2541.0 180.053833 103454.0 195.077301 127161.0 195.097733 4321.0 204.040741 4965.0 209.015854 13346.0 219.06488 2669.0 228.579269 2893.0 237.033783 4661.0 268.075867 189690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121944 PEPMASS=347.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-naphthyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboni trile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc2ccccc2c1 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(13-6-5-11-3-1-2-4-12(11)7-13)19-18(26-20(15)22)16(24)8-14(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=LLCHTTWOCWRAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121944 SCANS=19509 53.00246 6360.0 55.018311 279777.0 57.767979 4663.0 62.122219 3776.0 67.014374 6710.0 67.018188 195543.0 68.997414 53951.0 69.033783 4048.0 71.012871 7133.0 79.029259 6274.0 80.013077 7540.0 82.269051 4080.0 83.007721 7984.0 83.012962 202667.0 85.028374 17905.0 85.588287 3741.0 90.033638 6613.0 92.374542 4527.0 94.028992 4555.0 95.012901 57347.0 97.027802 6276.0 99.006699 4008.0 101.017464 3842.0 101.023323 63976.0 103.054161 54329.0 106.027702 4657.0 108.043983 5203.0 111.007729 7754.0 115.391327 4003.0 118.028717 6874.0 127.054626 5752.0 128.061783 56579.0 129.06926 18618.0 130.028305 5921.0 135.018539 22314.0 139.054306 4669.0 141.069672 81072.0 145.039474 7106.0 145.06485 35729.0 146.023178 22836.0 152.061859 44577.0 153.06987 65866.0 154.064331 24738.0 155.048691 212892.0 155.060257 20886.0 158.850418 3939.0 163.053925 9164.0 165.069702 248533.0 166.064804 16113.0 167.047989 8236.0 167.085541 17076.0 168.057022 7801.0 169.064682 31238.0 173.034134 20241.0 174.018387 92716.0 176.061783 35036.0 177.054398 5071.0 177.069855 89136.0 178.064301 82463.0 178.077957 58965.0 179.048065 48386.0 179.069565 6113.0 179.085587 160720.0 180.057083 20783.0 180.080276 26492.0 181.064545 112176.0 181.089066 7844.0 183.043076 18213.0 189.069824 188618.0 190.06456 925817.0 191.047867 36754.0 191.086929 149793.0 192.057098 19352.0 192.080231 85572.0 192.096848 5046.0 193.066162 39248.0 193.085846 7470.0 194.057098 6225.0 194.074463 6478.0 195.044144 4322.0 195.080124 9601.0 196.074585 16817.0 197.060196 5806.0 200.062683 6254.0 201.028687 8235.0 201.054428 7561.0 201.071411 15543.0 202.06398 139379.0 202.078964 105355.0 203.070328 109724.0 203.085587 181840.0 204.080383 272648.0 205.062729 203929.0 206.058777 136623.0 206.095139 26628.0 207.044769 74252.0 207.079971 110934.0 208.052444 8207.0 208.074173 4982.0 213.069824 22860.0 213.437485 3882.0 214.064636 85309.0 215.072006 65462.0 216.044937 7401.0 216.080978 200931.0 217.065079 46753.0 217.088211 142143.0 218.058792 747695.0 218.096802 57906.0 219.040695 22384.0 219.090317 110600.0 220.050034 14772.0 220.075134 189745.0 220.619461 4562.0 221.062241 4555.0 222.054337 65414.0 223.07489 7516.0 224.072128 4590.0 225.054245 102478.0 226.063736 6792.0 227.072525 268489.0 228.080551 425366.0 229.071945 54814.0 230.059601 296799.0 230.095856 164410.0 231.067505 98103.0 231.083115 76005.0 232.051224 22688.0 232.075256 193283.0 232.095657 6168.0 233.06102 47629.0 234.054306 25964.0 234.077682 21030.0 235.037399 19776.0 235.080322 24994.0 236.067261 87835.0 238.064468 8867.0 239.069275 31311.0 240.08046 125861.0 241.089188 13463.0 242.059097 18158.0 242.08371 25740.0 243.0672 92682.0 243.09198 31634.0 244.075058 127253.0 244.100082 15526.0 245.045593 28036.0 245.073898 68956.0 245.108002 21060.0 246.054489 1060355.0 246.090195 162424.0 247.087158 214437.0 248.06958 73107.0 253.075195 8608.0 254.057495 37010.0 255.066193 10803.0 255.091583 74800.0 256.075226 426609.0 257.054901 39373.0 257.087097 39688.0 258.056152 16617.0 258.091339 219168.0 259.063873 40194.0 259.090057 5085.0 260.07016 74494.0 261.052612 22952.0 262.087585 5579.0 263.069733 51525.0 264.078064 107103.0 265.075836 8207.0 267.066223 8175.0 268.074799 7799.0 270.053833 20765.0 271.061005 29076.0 271.088531 113642.0 272.069641 161817.0 272.100586 7179.0 273.077423 230504.0 273.103394 44413.0 274.0513 8380.0 274.085602 177089.0 275.068665 84873.0 276.070129 30623.0 276.096161 30116.0 277.087952 30857.0 281.080109 34468.0 282.087158 50954.0 283.055878 6000.0 283.089508 47860.0 284.069733 162734.0 285.045715 4540.0 285.078247 96366.0 286.086212 232182.0 287.082642 42130.0 289.096741 31242.0 296.070007 110572.0 299.05246 33201.0 300.061096 30582.0 301.069794 45858.0 301.097443 64839.0 302.080566 1206008.0 303.06311 89542.0 304.097076 72023.0 311.081238 25034.0 312.064728 335312.0 313.072815 232216.0 316.06073 18280.0 319.108032 46331.0 327.053741 7528.0 328.057159 5554.0 329.065155 96715.0 329.094269 102559.0 330.075409 1934151.0 344.055878 19645.0 347.101959 5367478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121945 PEPMASS=345.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-naphthyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboni trile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc2ccccc2c1 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(13-6-5-11-3-1-2-4-12(11)7-13)19-18(26-20(15)22)16(24)8-14(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=LLCHTTWOCWRAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121945 SCANS=19510 50.206791 2087.0 59.032051 2561.0 65.01413 1300321.0 73.96489 3463.0 76.529991 2308.0 104.301163 4432.0 108.008926 2979.0 157.992386 2885.0 163.958969 2278.0 190.915298 2864.0 194.297531 2636.0 217.07753 11997.0 220.670975 3474.0 240.852158 2282.0 262.051178 3655.0 286.8367 2641.0 318.076935 22784.0 345.087006 3424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121946 PEPMASS=691.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-naphthyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboni trile CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc2ccccc2c1 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(13-6-5-11-3-1-2-4-12(11)7-13)19-18(26-20(15)22)16(24)8-14(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=LLCHTTWOCWRAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121946 SCANS=19511 65.014076 199459.0 89.450043 3051.0 136.220139 3323.0 140.462845 3581.0 174.975052 2937.0 207.893112 17223.0 289.611145 3380.0 318.078033 4606.0 472.564972 3308.0 711.066956 3737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121947 PEPMASS=500.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(3-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-2,3,4,5,6 ,7,9,10-octahydroacridine-1,8-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)ccc1O INCHI=InChI=1S/C32H37NO4/c1-7-37-27-14-20(10-13-24(27)34)28-29-22(15-31(3,4)17-25(29)35)33(21-11-8-19(2)9-12-21)23-16-32(5,6)18-26(36)30(23)28/h8-14,28,34H,7,15-18H2,1-6H3 INCHIAUX=FCEBOOGRMNVPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121947 SCANS=19512 51.505939 2689.0 113.018661 3301.0 194.096954 5133.0 199.439743 2776.0 209.23143 10457.0 222.091187 20358.0 263.130341 9892.0 278.15332 113299.0 306.148071 110109.0 362.210663 883757.0 508.335175 2918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121948 PEPMASS=522.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(3-ethoxy-4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-(4-methylphenyl)-2,3,4,5,6 ,7,9,10-octahydroacridine-1,8-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)ccc1O INCHI=InChI=1S/C32H37NO4/c1-7-37-27-14-20(10-13-24(27)34)28-29-22(15-31(3,4)17-25(29)35)33(21-11-8-19(2)9-12-21)23-16-32(5,6)18-26(36)30(23)28/h8-14,28,34H,7,15-18H2,1-6H3 INCHIAUX=FCEBOOGRMNVPLY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121948 SCANS=19513 61.031101 2573.0 82.397499 2797.0 101.912743 2541.0 104.284378 2868.0 136.20813 3217.0 208.459778 8038.0 208.482788 5483.0 221.54097 3208.0 253.545624 3048.0 261.769348 2691.0 299.324585 3430.0 362.211273 16589.0 522.260681 1088125.0 548.788818 3261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121949 PEPMASS=476.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl}-2-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)prop-2-enenitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(OCCn2cc(C=C(C#N)C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C31H29N3O2/c1-22-11-12-23(2)30(17-22)36-16-15-33-21-27(28-9-5-6-10-29(28)33)18-26(19-32)31(35)34-14-13-24-7-3-4-8-25(24)20-34/h3-12,17-18,21H,13-16,20H2,1-2H3/b26-18+ INCHIAUX=UJRJYHZVRAYICR-NLRVBDNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121949 SCANS=19514 52.018661 7455.0 53.039001 6561.0 68.158997 4189.0 79.054497 90967.0 80.013397 113084.0 82.029083 5016.0 82.396683 4387.0 86.901871 4791.0 91.048424 4890.0 91.054413 98293.0 92.376831 6620.0 93.07003 80566.0 96.368843 4222.0 103.054237 54041.0 105.069923 413755.0 107.049217 6437.0 107.085403 8356.0 115.05423 171569.0 116.049278 5791.0 116.061821 27659.0 117.056633 32345.0 117.069931 118417.0 120.056702 17581.0 121.055489 6687.0 121.064659 119914.0 121.101181 210051.0 122.072113 9463.0 123.08062 56059.0 129.058304 10090.0 129.069702 32427.0 130.065323 86135.0 131.085495 76066.0 132.080795 553613.0 133.065018 9012.0 133.076019 26468.0 134.072342 90271.0 134.096451 6974.0 136.205551 4962.0 138.06723 4974.0 139.042557 9710.0 139.054169 108789.0 140.0495 321846.0 141.71257 4668.0 142.065186 324242.0 143.036652 7629.0 143.07312 19721.0 144.044571 5439.0 144.081024 64786.0 146.05983 20195.0 147.067688 18773.0 147.080246 28864.0 149.096085 305770.0 154.065063 51751.0 155.072937 23643.0 156.080246 48810.0 157.088913 6474.0 158.097305 5885.0 160.075638 507420.0 165.044815 9293.0 166.052078 72842.0 166.065399 673518.0 167.048721 59794.0 167.07309 42366.0 168.044327 7202.0 168.067337 43665.0 168.081131 59849.0 169.052048 17613.0 169.075699 10480.0 170.060089 114412.0 175.062225 24676.0 178.06636 29900.0 179.05983 55814.0 180.081863 8735.0 181.052032 24711.0 181.075058 9474.0 182.059219 31259.0 182.081558 4738.0 183.091675 7303.0 184.075928 168226.0 191.060913 5492.0 192.0681 789854.0 193.042145 18347.0 193.075989 923871.0 194.047165 5306716.0 195.054794 294003.0 195.091568 55788.0 196.046967 5542.0 196.062546 107555.0 196.095047 6186.0 197.069412 8652.0 198.056503 5337.0 203.059692 9462.0 205.075928 34364.0 206.083374 9294.0 207.055313 546952.0 207.09082 15255.0 208.062317 45352.0 209.070786 83906.0 211.086548 537604.0 220.062302 39390.0 221.070877 4693954.0 222.078583 422589.0 223.049393 21648.0 223.086777 95909.0 230.095688 26318.0 231.103134 6951.0 235.075439 7456.0 244.111771 10296.0 254.068573 76412.0 254.104279 21426.0 258.128296 8651.0 259.138031 5164.0 266.1539 49321.0 276.138824 28041.0 278.153809 18319.0 298.134796 16726.0 316.441742 4741.0 317.164886 6547.0 343.143799 7191940.0 345.158417 40930.0 380.200287 28149.0 476.233093 1303023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121950 PEPMASS=498.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-{1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl}-2-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)prop-2-enenitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(OCCn2cc(C=C(C#N)C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C31H29N3O2/c1-22-11-12-23(2)30(17-22)36-16-15-33-21-27(28-9-5-6-10-29(28)33)18-26(19-32)31(35)34-14-13-24-7-3-4-8-25(24)20-34/h3-12,17-18,21H,13-16,20H2,1-2H3/b26-18+ INCHIAUX=UJRJYHZVRAYICR-NLRVBDNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121950 SCANS=19515 50.46904 4618.0 51.661999 4856.0 90.976601 9521.0 94.333473 3964.0 97.378471 4290.0 104.287117 9218.0 117.069656 29295.0 126.884453 4276.0 129.057022 22115.0 129.94133 4238.0 130.065155 68080.0 131.072891 19334.0 132.080338 5778.0 133.079376 3787.0 142.488388 4557.0 145.074936 4536.0 156.081131 5936.0 208.153671 18688.0 226.952271 9056.0 233.068466 7227.0 259.122711 18734.0 260.130554 157531.0 278.154053 17538.0 287.153381 7344.0 367.141541 401807.0 409.16452 10559.0 409.227142 315302.0 471.43869 4886.0 495.343658 10101.0 498.215027 11482123.0 501.115906 7400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121951 PEPMASS=426.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZYMQVFLKTUJYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121951 SCANS=19516 50.306591 2146.0 60.54171 2972.0 71.363937 2556.0 82.405418 2926.0 109.407921 2539.0 110.040947 26534.0 113.624046 2809.0 116.050613 9474.0 128.050522 42855.0 130.066238 45223.0 136.218033 2739.0 142.066406 2853.0 144.045425 36539.0 151.994308 2662.0 156.045517 2999.0 157.076492 3170.0 158.048294 17588.0 158.061295 38253.0 160.040543 2933.0 172.04071 4527.0 176.071686 15837.0 176.087372 2725.0 184.040405 12893.0 197.108261 4237.0 199.124283 26432.0 202.050797 9841.0 213.103165 26995.0 229.098099 30112.0 269.092834 5499.0 295.088348 16449.0 295.123383 2776.0 322.109833 2950.0 356.615906 2932.0 380.141632 208423.0 395.445435 2769.0 444.361694 2785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121952 PEPMASS=380.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZYMQVFLKTUJYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121952 SCANS=19517 59.0135 35301.0 80.050346 5446.0 86.060822 22200.0 90.03492 24005.0 92.050377 39246.0 92.379387 5724.0 100.07679 41641.0 102.03521 5871.0 110.041153 637256.0 115.055397 68100.0 116.050529 328238.0 128.050552 1437544.0 130.066147 1232306.0 131.037628 18077.0 132.045349 37100.0 132.081802 5036.0 136.020493 3527.0 136.211441 3626.0 141.045105 4223.0 142.018372 4327.0 142.029602 31982.0 142.066132 68246.0 143.061661 32161.0 144.04541 1288687.0 144.080002 34894.0 146.024948 19434.0 146.061035 51164.0 147.045166 14609.0 150.036148 16743.0 152.051315 16477.0 156.0457 145923.0 156.068817 99637.0 156.082886 5496.0 157.054581 27247.0 157.07695 114154.0 158.048233 426208.0 158.061218 970154.0 159.032822 4736.0 160.040344 260718.0 160.077042 13073.0 167.061554 21983.0 169.07695 24279.0 172.040329 285779.0 174.055862 104281.0 176.071564 237882.0 182.048416 54634.0 183.032532 6037.0 183.056198 21802.0 183.092529 30706.0 184.040207 281503.0 186.056396 4702.0 188.034424 3984.0 195.092346 38973.0 197.10817 127338.0 199.123978 491088.0 200.03595 5765.0 200.108307 5757.0 201.103271 252107.0 202.050842 226654.0 208.479492 6442.0 208.501633 14909.0 213.103287 406644.0 214.087097 22474.0 215.118744 73510.0 225.103012 15554.0 227.081375 6522.0 228.029922 13034.0 229.098007 677627.0 231.114456 24064.0 243.113785 211550.0 245.093002 249609.0 269.093048 347133.0 275.10376 250826.0 287.102936 17127.0 295.088562 1317800.0 303.248169 5260.0 339.078186 15828.0 380.141418 2499921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121953 PEPMASS=382.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZYMQVFLKTUJYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121953 SCANS=19518 55.848518 2514.0 59.741791 2569.0 60.207642 2388.0 70.065582 2844.0 72.0811 5371.0 73.944649 3063.0 82.390556 2785.0 86.060112 28131.0 105.057159 2683.0 113.839439 2504.0 128.049332 125278.0 130.007065 2573.0 130.065033 386987.0 133.051849 23398.0 144.044281 38755.0 146.046616 5975.0 146.05986 179437.0 155.061722 3552.0 156.044296 23112.0 157.076035 20464.0 158.059891 173862.0 161.047791 3904.0 169.076996 5171.0 171.054886 3193.0 173.070496 31287.0 174.055252 5428.0 183.053787 4060.0 186.055161 25781.0 187.123734 3766.0 199.049973 10171.0 201.065384 25577.0 215.117493 18632.0 231.112473 343918.0 243.11235 224074.0 243.134827 4958.0 271.107147 779779.0 284.13858 11363.0 350.192474 10488.0 382.222717 30988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121954 PEPMASS=404.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZYMQVFLKTUJYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121954 SCANS=19519 66.740021 2534.0 72.560066 2704.0 82.394272 2681.0 82.574593 2499.0 93.857178 2698.0 118.649101 2445.0 130.06488 16468.0 146.060074 6527.0 158.060333 3535.0 231.112411 3469.0 243.112747 11413.0 271.107605 11754.0 307.103516 5606.0 367.37973 3245.0 386.125122 20181.0 404.137299 2650668.0 422.144379 4464.0 426.118317 11442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121955 PEPMASS=230.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=LLXWDSPVRCKBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121955 SCANS=19520 52.234322 2285.0 54.32832 2081.0 55.018539 8650.0 59.609428 2209.0 67.153778 2215.0 72.045319 42973.0 80.916557 4425.0 82.0298 51329.0 82.431267 3423.0 98.024879 120615.0 99.008827 37764.0 110.025421 2298.0 111.032707 118125.0 112.076752 4275.0 115.920723 3728.0 116.035553 3259.0 130.087631 1416871.0 134.593491 2348.0 140.072098 46987.0 140.108459 58613.0 142.123932 90128.0 150.092438 2967.0 168.103348 163499.0 181.898254 14823.0 184.877747 3289.0 186.114014 2371.0 202.887192 3004.0 212.093262 328400.0 230.103485 56615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121956 PEPMASS=232.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=LLXWDSPVRCKBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121956 SCANS=19521 50.30143 2410.0 55.018341 97063.0 55.787128 2568.0 57.03413 3152.0 59.049461 4672.0 63.79068 2655.0 69.07029 387252.0 72.044792 53579.0 73.028793 267363.0 73.065132 21036.0 77.015182 2358.0 82.028847 4668.0 84.04467 12399.0 86.096672 1623451.0 91.039436 4617.0 97.064888 4710.0 98.059776 3001.0 100.03936 541771.0 101.023361 592724.0 105.097343 2448.0 112.039146 4554.0 115.075348 18386.0 118.049797 15702.0 119.034264 4175.0 126.054512 12544.0 132.101852 196951.0 168.101822 259090.0 186.112366 627352.0 208.954514 4491.0 213.969116 5447.0 214.107162 257857.0 232.117569 54911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121957 PEPMASS=254.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=LLXWDSPVRCKBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121957 SCANS=19522 51.492821 2365.0 55.265202 2466.0 56.723591 2310.0 60.734589 2277.0 72.937462 3627.0 86.096992 3554.0 87.654137 2288.0 88.112213 13130.0 90.602837 2592.0 90.947823 4917.0 104.320312 2430.0 108.078438 4460.0 123.005531 8822.0 123.044296 8422.0 129.722153 2497.0 130.343018 2661.0 141.015839 233229.0 154.083817 92075.0 155.975021 4427.0 167.070267 113093.0 173.984283 4523.0 190.466049 2490.0 216.380234 2190.0 236.089127 2801.0 254.099777 1476787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121958 PEPMASS=461.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-3-6(2)9(10(15)16)11-7(12)4-5-8(13)14/h6,9H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=LLXWDSPVRCKBPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121958 SCANS=19523 63.920368 2820.0 72.045303 15763.0 73.982063 2947.0 74.128639 2558.0 82.02977 20741.0 92.138573 2356.0 98.024933 59120.0 99.00898 17288.0 106.188759 3290.0 108.361053 2998.0 111.03273 56457.0 130.087509 659225.0 137.805496 2908.0 140.072144 34540.0 140.108307 24582.0 142.124023 40892.0 160.265625 3489.0 168.103363 96540.0 212.069702 4179.0 212.093094 169919.0 230.103607 326318.0 300.405365 2621.0 356.564911 2738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121959 PEPMASS=447.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O INCHI=InChI=1S/C22H23ClN2O6/c1-13-18(21(27)31-10-9-30-15-7-5-4-6-8-15)19(24-22(28)25(13)2)14-11-16(23)20(26)17(12-14)29-3/h4-8,11-12,19,26H,9-10H2,1-3H3,(H,24,28) INCHIAUX=ZXCTXNAJJZYGNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121959 SCANS=19524 51.14954 3087.0 53.03907 26038.0 55.165039 3482.0 56.04998 1430439.0 58.029308 6581.0 67.018333 3918.0 73.028778 3255.0 73.959579 3305.0 74.060364 3503.0 75.055557 68526.0 82.029121 21335.0 83.277382 2737.0 91.054443 42745.0 91.275238 2966.0 93.070107 73623.0 93.769913 2837.0 94.028809 13290.0 95.049133 12662.0 98.060043 70463.0 102.05497 3588.0 103.054108 22747.0 104.290993 3212.0 105.045082 3987.0 107.719231 2904.0 111.043854 4339.0 112.039146 4056.0 115.054398 20954.0 116.062073 7121.0 121.064743 92542.0 130.113525 2939.0 132.185883 3428.0 133.028198 3275.0 137.015625 3562.0 143.048965 11173.0 144.057312 11888.0 149.014801 5512.0 150.995407 3765.0 151.036072 3877.0 151.050079 116399.0 161.061066 3325.0 165.009918 7198.0 167.99733 13777.0 169.060837 79338.0 171.020676 15564.0 174.735703 2992.0 177.010544 30505.0 178.990204 24928.0 183.020981 14819.0 185.000153 4698.0 188.071259 7161.0 189.077972 4266.0 191.997162 11540.0 192.019867 5387.0 194.012604 20479.0 194.478546 3246.0 201.05484 4246.0 202.085785 4294.0 203.094742 6121.0 205.005875 5490.0 206.036819 21502.0 207.020386 6927.0 209.037018 75994.0 211.015854 61479.0 212.010666 86704.0 219.992554 58712.0 220.015915 5598.0 223.039658 15062.0 224.046677 52183.0 235.015289 487574.0 238.062393 31197.0 251.034485 3584.0 252.041733 7003.0 266.057648 162537.0 269.055359 3375.0 277.037079 3563.0 279.041656 18265.0 284.066589 3095.0 289.081543 7011.0 289.117889 217889.0 309.063049 414518.0 310.084045 25887.0 353.089142 151639.0 390.111572 5751.0 404.125336 436816.0 447.13147 107529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121960 PEPMASS=445.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O INCHI=InChI=1S/C22H23ClN2O6/c1-13-18(21(27)31-10-9-30-15-7-5-4-6-8-15)19(24-22(28)25(13)2)14-11-16(23)20(26)17(12-14)29-3/h4-8,11-12,19,26H,9-10H2,1-3H3,(H,24,28) INCHIAUX=ZXCTXNAJJZYGNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121960 SCANS=19525 57.497551 2680.0 65.039322 3142.0 66.604752 2365.0 92.394287 3353.0 93.034416 1120568.0 96.045357 4863.0 104.953644 5895.0 129.589554 2728.0 141.982544 54263.0 145.029404 3542.0 154.990875 5365.0 158.006165 3582.0 158.061142 10926.0 166.977539 3641.0 167.999084 3851.0 168.993759 29728.0 170.023361 3289.0 178.043015 11122.0 181.0065 12330.0 182.00238 3984.0 184.017212 6643.0 186.055939 27813.0 194.000214 2910.0 213.043228 3006.0 214.049835 3290.0 221.02446 23883.0 222.032684 33921.0 223.040634 12051.0 236.04863 12192.0 249.020416 18211.0 250.027893 25461.0 264.044586 4429.0 386.079376 6138.0 387.087891 52163.0 402.111298 1175723.0 445.117493 111660.0 445.186493 3873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121961 PEPMASS=893.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6 -trihydropyrimidine-5-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O INCHI=InChI=1S/C22H23ClN2O6/c1-13-18(21(27)31-10-9-30-15-7-5-4-6-8-15)19(24-22(28)25(13)2)14-11-16(23)20(26)17(12-14)29-3/h4-8,11-12,19,26H,9-10H2,1-3H3,(H,24,28) INCHIAUX=ZXCTXNAJJZYGNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121961 SCANS=19526 64.543289 3798.0 65.038887 5487.0 66.750526 4245.0 74.136124 3567.0 75.055481 28704.0 82.406303 4010.0 85.924316 4070.0 91.054337 29205.0 92.385559 5134.0 93.070023 75817.0 94.028954 6976.0 95.049057 7651.0 98.060043 637561.0 103.054024 8422.0 111.042923 6036.0 112.038803 4452.0 116.069939 7366.0 121.064659 171857.0 142.050491 10426.0 149.014236 5592.0 151.049942 107740.0 154.580093 5078.0 165.009796 5716.0 168.993073 29546.0 169.060577 124230.0 171.020706 9644.0 175.015457 5469.0 177.010101 19629.0 178.988358 6931.0 183.82077 4076.0 184.015854 18369.0 184.99913 72724.0 194.010666 4392.0 196.98735 74381.0 206.036209 8403.0 209.036758 39032.0 211.015182 39187.0 212.010513 804050.0 219.991516 35435.0 220.013321 6171.0 224.046539 18146.0 234.029892 4114.0 235.01506 238009.0 235.042511 8047.0 236.127686 378471.0 238.062683 25570.0 251.032242 5252.0 262.10672 81576.0 266.057068 45724.0 279.039917 5578.0 289.117493 120238.0 309.063019 276050.0 310.082031 9408.0 327.912933 4206.0 353.08963 23119.0 404.126373 67098.0 447.13089 703262.0 501.642731 5093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121962 PEPMASS=369.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-butyl-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-4H-pyrano[2,3-c]py razole-5-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2 INCHI=InChI=1S/C19H20N4O4/c1-3-4-5-12-16-15(11(8-20)18(21)27-19(16)23-22-12)10-6-13(24-2)17-14(7-10)25-9-26-17/h6-7,15H,3-5,9,21H2,1-2H3,(H,22,23) INCHIAUX=HBVIXPDQBSHIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121962 SCANS=19527 53.039028 4119.0 55.018261 3399.0 55.054749 3978.0 56.887249 2500.0 57.070332 23978.0 61.706131 2801.0 65.038857 3625.0 65.549408 2616.0 67.054626 5094.0 74.45311 2659.0 75.704308 2492.0 79.054413 20018.0 80.049782 4221.0 81.070099 21192.0 82.065453 25513.0 85.039757 11628.0 90.033623 3444.0 91.05442 13355.0 91.333282 2991.0 92.379868 2677.0 93.057343 14580.0 93.069962 3707.0 94.064941 4390.0 95.049232 7441.0 95.060593 2852.0 96.080902 36555.0 97.03965 27164.0 99.09137 5573.0 103.054771 3131.0 106.065033 26616.0 107.04953 3316.0 108.080856 6600.0 109.039543 55062.0 110.034523 3364.0 110.047623 12087.0 111.055283 37223.0 116.049004 3830.0 118.06501 11198.0 119.049591 2819.0 121.064728 27248.0 123.043922 4504.0 123.055054 10987.0 123.091476 41899.0 126.091087 3620.0 126.361641 3366.0 128.049454 5495.0 129.220993 2864.0 130.064819 4914.0 133.064575 5100.0 134.060455 11722.0 135.080261 7152.0 136.050461 6362.0 136.062271 3740.0 141.10199 28191.0 144.044373 13802.0 146.059967 30622.0 147.043793 6808.0 147.066681 5059.0 151.038757 56648.0 151.086441 188080.0 152.046997 28834.0 153.05513 5380.0 157.038773 3234.0 158.047272 23393.0 158.060059 3229.0 160.062347 3954.0 160.075958 4666.0 161.046265 30794.0 161.058807 5064.0 161.072083 9754.0 162.05452 11464.0 165.054535 126736.0 166.098007 5677.0 169.040634 4190.0 171.054871 67030.0 172.03952 5920.0 173.059158 12592.0 174.042297 3102.0 174.054749 48792.0 174.069183 5795.0 175.038498 7216.0 175.061737 10039.0 175.086761 13259.0 176.070465 3891.0 178.050018 19486.0 186.040131 4511.0 186.055862 5479.0 187.050049 12582.0 188.056717 5945.0 189.041031 3691.0 189.066177 22605.0 189.101883 12839.0 190.063568 20652.0 192.11264 21870.0 193.085739 25017.0 199.050308 13957.0 200.034454 15860.0 201.066422 5500.0 202.05159 54932.0 203.067261 4725.0 203.081863 16446.0 204.062576 5946.0 204.078644 18025.0 205.050797 24042.0 214.036346 114993.0 214.056686 4779.0 215.044983 12992.0 216.066193 4374.0 217.05867 3445.0 217.108246 170399.0 218.04425 3234.0 218.067642 6383.0 220.060104 26234.0 224.073608 3924.0 228.101288 4100.0 229.060303 183968.0 230.04422 10893.0 231.03743 3508.0 231.075974 15803.0 232.05928 52183.0 242.045837 6401.0 242.081879 3935.0 244.058975 30777.0 245.056427 6518.0 245.128036 27823.0 246.062744 34599.0 247.071014 173672.0 252.076279 4458.0 254.031693 6656.0 256.065552 5032.0 256.096924 31121.0 258.110077 5714.0 259.073242 25299.0 259.100922 3831.0 260.126801 11904.0 261.086945 28772.0 262.093719 15631.0 268.069946 3481.0 269.055023 6404.0 271.081573 30454.0 271.11203 5414.0 273.122009 30286.0 284.06546 6629.0 285.074463 16923.0 286.107819 113808.0 287.102478 6906.0 288.110107 12316.0 298.083466 14664.0 302.114594 3649.0 303.133362 1164596.0 304.141937 48793.0 308.065826 10848.0 310.080261 7279.0 312.13208 3215.0 314.112854 6007.0 323.090851 4581.0 327.120514 30099.0 329.137146 13069.0 342.144226 181454.0 352.128967 30006.0 369.154999 1155797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121963 PEPMASS=367.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-butyl-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-4H-pyrano[2,3-c]py razole-5-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2 INCHI=InChI=1S/C19H20N4O4/c1-3-4-5-12-16-15(11(8-20)18(21)27-19(16)23-22-12)10-6-13(24-2)17-14(7-10)25-9-26-17/h6-7,15H,3-5,9,21H2,1-2H3,(H,22,23) INCHIAUX=HBVIXPDQBSHIRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121963 SCANS=19528 56.672451 2327.0 56.855289 2486.0 65.014091 158589.0 68.363937 2822.0 80.916527 29849.0 89.01432 15092.0 92.996468 2301.0 104.322853 2511.0 108.021553 5289.0 116.927467 3400.0 120.648109 2182.0 121.029678 4052.0 136.016602 5118.0 136.257217 2359.0 137.778076 3133.0 145.028351 3970.0 145.040527 3986.0 149.071732 9579.0 157.041 18156.0 159.032013 4785.0 172.039612 9280.0 173.045959 4381.0 184.026794 3304.0 185.032883 18247.0 188.082626 12752.0 188.914917 2454.0 193.535934 2897.0 213.030853 2597.0 215.093979 92834.0 230.967422 4750.0 239.119904 2863.0 258.100861 2636.0 259.10791 4068.0 267.119537 2989.0 280.109344 3196.0 285.087341 4180.0 293.069275 24516.0 298.956543 2837.0 309.06308 4092.0 323.076965 6976.0 323.11499 39534.0 324.121552 5559.0 351.108917 5865.0 352.118622 5449.0 367.141083 497401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121964 PEPMASS=361.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(4-chlorophenyl)methyl]-7-hydroxy-3-phenylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccc(Cl)cc2)c1-c1ccccc1 INCHI=InChI=1S/C22H15ClO3/c23-16-8-6-14(7-9-16)12-19-18-11-10-17(24)13-20(18)26-22(25)21(19)15-4-2-1-3-5-15/h1-11,13,24H,12H2 INCHIAUX=OZAJTLUKFFAXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121964 SCANS=19529 50.471291 2881.0 68.995377 2701.0 91.018959 38361.0 92.995506 3630.0 104.294449 2745.0 110.754448 2575.0 117.034554 13642.0 118.6642 2695.0 134.440094 2558.0 135.008743 36960.0 136.221756 2777.0 150.99559 4179.0 153.019928 19897.0 153.071106 3388.0 165.070953 97430.0 171.081207 5032.0 179.049545 3593.0 180.058044 32055.0 181.065613 37796.0 189.152191 2731.0 208.019836 3514.0 208.052963 246824.0 209.060837 694724.0 223.305756 2780.0 225.048218 34237.0 235.039963 14367.0 242.013977 5070.0 243.021469 42266.0 254.986313 5157.0 266.988464 5034.0 317.077118 3192.0 320.978241 5019.0 333.070129 3199.0 340.984253 10824.0 358.169128 2595.0 361.063843 979000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121965 PEPMASS=363.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(4-chlorophenyl)methyl]-7-hydroxy-3-phenylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccc(Cl)cc2)c1-c1ccccc1 INCHI=InChI=1S/C22H15ClO3/c23-16-8-6-14(7-9-16)12-19-18-11-10-17(24)13-20(18)26-22(25)21(19)15-4-2-1-3-5-15/h1-11,13,24H,12H2 INCHIAUX=OZAJTLUKFFAXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121965 SCANS=19530 54.064381 2509.0 55.018372 5386.0 62.858929 2339.0 64.70298 2584.0 68.997414 19444.0 73.958267 3251.0 79.215462 3212.0 89.038544 4328.0 90.976807 4742.0 91.054108 21178.0 92.38398 2745.0 95.371002 2544.0 96.201401 3119.0 104.290421 3269.0 105.033524 15913.0 116.325699 2917.0 123.044037 29749.0 125.015244 243705.0 132.238373 2775.0 134.524734 2867.0 137.023605 4282.0 138.994431 17041.0 139.104736 3045.0 149.460327 3399.0 152.062042 66847.0 153.069656 40526.0 158.964203 2743.0 165.069855 70968.0 166.077942 38405.0 167.085464 425053.0 176.062332 15854.0 177.069901 137896.0 178.077637 134833.0 179.085327 42359.0 181.064789 126022.0 183.079269 3907.0 189.069824 5349.0 190.077042 3500.0 191.085266 11646.0 194.072617 54784.0 195.080399 363650.0 205.063446 34161.0 206.072159 3437.0 207.080246 199605.0 210.067917 14454.0 217.041092 4978.0 222.066742 11526.0 223.075134 311405.0 225.046265 102942.0 229.042175 3983.0 229.100861 3781.0 250.062485 6673.0 251.069794 89258.0 257.035858 19164.0 281.097778 4199.0 288.422882 2970.0 299.10672 10083.0 300.113251 12549.0 310.101715 4018.0 363.077698 1267176.0 378.507172 3423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121966 PEPMASS=385.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(4-chlorophenyl)methyl]-7-hydroxy-3-phenylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccc(Cl)cc2)c1-c1ccccc1 INCHI=InChI=1S/C22H15ClO3/c23-16-8-6-14(7-9-16)12-19-18-11-10-17(24)13-20(18)26-22(25)21(19)15-4-2-1-3-5-15/h1-11,13,24H,12H2 INCHIAUX=OZAJTLUKFFAXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121966 SCANS=19531 86.909309 2427.0 125.015221 65895.0 127.012154 24173.0 133.478073 2287.0 163.977951 2254.0 384.99115 18160.0 385.059204 225232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121967 PEPMASS=723.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(4-chlorophenyl)methyl]-7-hydroxy-3-phenylchromen-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(O)ccc2c(Cc2ccc(Cl)cc2)c1-c1ccccc1 INCHI=InChI=1S/C22H15ClO3/c23-16-8-6-14(7-9-16)12-19-18-11-10-17(24)13-20(18)26-22(25)21(19)15-4-2-1-3-5-15/h1-11,13,24H,12H2 INCHIAUX=OZAJTLUKFFAXHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121967 SCANS=19532 66.753647 3633.0 73.968887 3974.0 81.164864 2643.0 84.219193 3273.0 84.851067 2901.0 91.018806 6810.0 96.685669 2943.0 100.704529 3071.0 104.278763 2963.0 131.73201 3298.0 135.008469 4776.0 137.588791 3323.0 165.07106 16755.0 180.05748 4136.0 181.066086 5320.0 208.052582 47826.0 208.814575 10675.0 209.060852 166831.0 243.021957 12923.0 361.063995 357457.0 399.769836 3727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121968 PEPMASS=470.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[1,4a-dimethyl-6-(methylethyl)(1,2,3,4,9,10,10a,4a-octahydrophenanthryl)]me thyl}(2-chloro-5-methylthiophenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(Cl)c(C(O)=NCC2(C)CCCC3(C)c4cc(C(C)C)ccc4CCC23)c1 INCHI=InChI=1S/C28H36ClNOS/c1-18(2)20-8-7-19-9-12-25-27(3,13-6-14-28(25,4)23(19)15-20)17-30-26(31)22-16-21(32-5)10-11-24(22)29/h7-8,10-11,15-16,18,25H,6,9,12-14,17H2,1-5H3,(H,30,31) INCHIAUX=NOZXVYCVTKLPLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121968 SCANS=19533 53.002399 3812.0 53.039101 3839.0 55.054749 52290.0 57.07024 21353.0 58.056011 3619.0 62.98209 7803.0 66.753647 3210.0 67.05442 21710.0 69.070213 59438.0 74.990013 6215.0 81.070137 61425.0 83.08564 39072.0 90.976486 14538.0 91.054237 67655.0 93.069557 6759.0 95.085503 28956.0 97.010406 17313.0 97.016983 3680.0 97.101303 29444.0 98.018303 3855.0 105.069443 30052.0 107.084633 6215.0 109.101089 32250.0 111.116547 5676.0 112.007248 5369.0 115.05397 13267.0 117.069687 177770.0 117.963707 5003.0 119.085182 6431.0 121.010277 31482.0 122.018471 27158.0 123.107147 4591.0 123.116623 57918.0 124.024773 4193.0 124.033867 93021.0 125.005951 3419.0 128.061646 20892.0 129.059967 6083.0 129.069748 111986.0 129.987152 14953.0 131.085358 812634.0 132.987289 3546.0 133.090942 4790.0 133.101135 87032.0 141.069061 5644.0 142.077942 7231.0 142.971466 98459.0 143.085358 156371.0 145.100922 105925.0 147.116394 17089.0 157.101013 56176.0 159.002747 381425.0 159.101837 5314.0 159.116592 134473.0 161.132629 6727.0 169.100723 4443.0 171.116592 75862.0 173.132187 486940.0 174.996948 28383.0 183.998001 3770.0 184.981934 1650536.0 185.132141 117682.0 186.978195 7312.0 187.147919 42804.0 199.147842 28192.0 202.008469 349037.0 213.163437 20711.0 214.008392 253042.0 216.024628 7915.0 227.178772 14878.0 255.03566 3416.0 255.208939 7207.0 265.960663 16467.0 267.214294 3209.0 269.226166 63786.0 324.115906 4384.0 428.178314 10493.0 466.656128 3133.0 470.226715 1276343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121969 PEPMASS=492.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[1,4a-dimethyl-6-(methylethyl)(1,2,3,4,9,10,10a,4a-octahydrophenanthryl)]me thyl}(2-chloro-5-methylthiophenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(Cl)c(C(O)=NCC2(C)CCCC3(C)c4cc(C(C)C)ccc4CCC23)c1 INCHI=InChI=1S/C28H36ClNOS/c1-18(2)20-8-7-19-9-12-25-27(3,13-6-14-28(25,4)23(19)15-20)17-30-26(31)22-16-21(32-5)10-11-24(22)29/h7-8,10-11,15-16,18,25H,6,9,12-14,17H2,1-5H3,(H,30,31) INCHIAUX=NOZXVYCVTKLPLQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121969 SCANS=19534 58.454651 3161.0 66.749611 3999.0 73.301643 3274.0 92.384491 3119.0 92.390457 5258.0 104.294487 3337.0 110.294449 3411.0 136.224487 4426.0 136.506561 3628.0 141.047623 3695.0 157.075562 4667.0 163.725708 3315.0 186.074707 4005.0 212.263596 3172.0 323.092865 4510.0 324.095154 25283.0 477.184753 16891.0 492.208801 5877026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121970 PEPMASS=440.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(4-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(28-19(17)23)13-5-3-4-6-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=PZTQKEPOQFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121970 SCANS=19535 50.922371 2401.0 55.00108 2095.0 65.998238 800111.0 66.760788 3241.0 79.305817 2786.0 82.306099 2795.0 92.399307 3508.0 104.313583 2984.0 112.040443 526038.0 117.034592 57941.0 128.767715 2488.0 158.005173 3112.0 161.024429 250143.0 208.6931 3621.0 208.713791 5382.0 235.923416 2854.0 281.075409 2502.0 355.983704 3531.0 357.696716 2552.0 393.973297 5750.0 464.522705 2877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121971 PEPMASS=442.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(4-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(28-19(17)23)13-5-3-4-6-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=PZTQKEPOQFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121971 SCANS=19536 51.023392 5524.0 53.039131 35484.0 53.055481 2838.0 53.918259 3130.0 62.02636 3330.0 65.039124 33718.0 66.58474 3153.0 68.013481 58811.0 68.997551 34263.0 75.476349 3267.0 81.033836 3466.0 86.023933 167696.0 86.029266 5972.0 89.038406 4642.0 91.048508 3703.0 91.054367 32462.0 92.382736 4316.0 93.033531 21324.0 95.049316 88074.0 102.046227 16216.0 105.033417 12185.0 106.281631 3120.0 111.043968 18344.0 111.318863 3111.0 114.054993 73447.0 117.033798 3938.0 119.049263 4146.0 121.028481 478280.0 127.04113 4296.0 128.049271 12807.0 129.057327 171354.0 138.61673 3313.0 139.039093 16457.0 140.049179 14014.0 144.044205 17762.0 145.028534 5805.0 153.069794 3987.0 154.077698 281717.0 155.036804 15850.0 157.02858 4532.0 161.046402 4640.0 163.038956 649123.0 165.070221 13696.0 166.077515 5662.0 168.044678 16223.0 172.960007 6242.0 178.07843 25156.0 180.965088 27501.0 181.064651 49680.0 182.072281 75154.0 182.943756 134034.0 184.039536 4058.0 191.033905 164466.0 193.066238 3765.0 194.072586 64186.0 205.064453 22592.0 206.072693 25271.0 206.943893 4680.0 207.028427 23187.0 207.97554 119888.0 208.960083 54768.0 212.034363 39206.0 214.050232 28688.0 221.059723 308930.0 222.06752 71496.0 232.998154 4117.0 233.955338 27908.0 234.938705 16654.0 236.005875 4894.0 240.029099 239364.0 247.970261 4299.0 248.045135 4640.0 249.05452 1293883.0 250.062256 485540.0 251.964615 4566.0 252.949783 30564.0 258.039734 27912.0 260.990814 191326.0 275.966583 6869.0 286.070953 203212.0 300.985016 38645.0 310.970398 14149.0 316.061279 13160.0 328.980499 1577509.0 395.986389 795517.0 442.028717 143899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121972 PEPMASS=464.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(4-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(28-19(17)23)13-5-3-4-6-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=PZTQKEPOQFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121972 SCANS=19537 54.444962 3084.0 56.964981 5852.0 71.086823 2845.0 98.669487 3268.0 119.059647 3926.0 120.877693 5739.0 121.016617 3549.0 121.028084 4325.0 127.011513 3759.0 130.065323 69554.0 131.069122 31310.0 133.075027 20363.0 136.036926 226540.0 139.01152 20426.0 140.014893 5980.0 141.071579 3232.0 154.076752 7938.0 156.067535 14118.0 157.075974 542075.0 158.079529 328776.0 167.007248 49928.0 168.009842 20698.0 171.085052 3378.0 183.091049 34041.0 184.09462 22141.0 185.070847 387051.0 186.074295 281568.0 187.075089 5901.0 191.033432 4607.0 198.07756 6715.0 211.086258 24705.0 212.089264 32135.0 213.642044 3157.0 221.058563 12987.0 245.107147 3496.0 246.110794 5543.0 249.054321 51336.0 250.059799 32179.0 251.062256 4486.0 259.120941 5146.0 260.123657 5192.0 271.090271 4390.0 283.080933 4237.0 284.081879 5847.0 286.10434 5113.0 287.11795 29023.0 288.121094 56896.0 289.126404 4616.0 290.084351 4992.0 308.083191 12196.0 323.093475 12653.0 324.097382 41609.0 325.091431 752068.0 326.094513 1778277.0 328.978516 11469.0 330.978119 46145.0 331.980835 23411.0 344.961456 12040.0 345.962891 4778.0 350.96228 70824.0 362.970795 15595.0 363.975464 7061.0 364.968292 3701.0 391.989044 4687.0 417.964874 3504.0 435.978607 4406.0 460.758453 3406.0 464.010223 1048408.0 464.16333 173439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121973 PEPMASS=881.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(4-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-9-12(22)10-8-11)16-18(28-19(17)23)13-5-3-4-6-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=PZTQKEPOQFVJTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121973 SCANS=19538 140.960464 3326.0 161.024414 914575.0 360.181244 4379.0 393.971649 81722.0 440.013977 306673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121974 PEPMASS=936.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rapamycin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42?,43+,44-,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-KQUODMAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121974 SCANS=19539 65.038818 17610.0 66.728157 7916.0 67.054573 92549.0 67.057907 10790.0 69.070251 40617.0 71.94252 7871.0 79.054451 99351.0 80.023178 8297.0 81.070023 89227.0 83.049004 10708.0 84.080994 1404808.0 84.974159 8463.0 85.06485 57755.0 91.054337 215535.0 92.358627 11527.0 93.070107 111294.0 94.038986 32479.0 95.048759 16393.0 95.085648 86750.0 97.064796 14842.0 101.059532 52099.0 103.053711 9327.0 105.069901 238176.0 106.062668 217000.0 107.085533 75152.0 108.284378 8915.0 109.064796 33061.0 109.101311 29846.0 110.033592 8417.0 111.080208 55150.0 117.069656 81841.0 118.878067 9835.0 119.046318 8638.0 119.085564 142485.0 120.054649 11841.0 121.101761 9466.0 123.041527 8996.0 123.080429 86930.0 124.049454 386473.0 126.028999 8585.0 128.061813 15569.0 129.069641 48799.0 130.07756 44654.0 131.085083 62255.0 133.06218 13929.0 133.100815 42866.0 135.080124 38071.0 136.048874 12402.0 137.057373 116269.0 137.096024 12994.0 142.077469 37625.0 142.5522 10644.0 143.085403 66567.0 145.101044 202713.0 147.042053 31145.0 147.0784 60192.0 147.116821 45416.0 148.049347 42873.0 150.052429 136831.0 151.073288 11827.0 152.068024 422204.0 153.051651 9794.0 155.085312 18802.0 156.093155 14848.0 157.101212 82787.0 159.116959 14196.0 160.084381 9397.0 161.057144 35122.0 162.051529 12938.0 163.073074 32249.0 165.015991 71370.0 165.051895 36695.0 165.072891 8987.0 165.088104 82063.0 167.066589 9670.0 169.101105 12926.0 173.057053 19712.0 174.065125 10621.0 175.073257 40535.0 175.112885 11252.0 177.088226 38873.0 177.127411 15341.0 180.062836 45152.0 181.046646 11745.0 182.109879 15352.0 184.070236 33616.0 187.110657 31397.0 191.031067 17792.0 193.083328 63119.0 200.080658 14686.0 203.104446 14707.0 205.119598 256015.0 209.041946 2704547.0 217.118576 15882.0 218.077454 10545.0 221.114792 9583.0 221.148544 10749.0 228.11235 41542.0 231.135574 12572.0 242.145142 11015.0 245.114548 52312.0 245.14978 17506.0 250.066772 12753.0 253.155396 20363.0 255.13652 19961.0 259.130219 42860.0 259.160278 7769.0 269.15097 57267.0 271.167236 31713.0 276.083801 37723.0 276.120697 34903.0 283.167419 65714.0 284.173004 12788.0 285.182098 279904.0 287.160889 94445.0 295.164246 14681.0 297.180573 65812.0 301.177094 115586.0 305.211548 21172.0 307.167267 19557.0 309.182861 19150.0 311.161469 18487.0 311.197266 299536.0 313.177551 26979.0 313.215851 20510.0 315.19043 14811.0 320.11026 158628.0 323.197968 15395.0 327.194061 48578.0 339.193115 31641.0 343.225433 45496.0 345.203125 338744.0 349.2099 10975.0 351.231232 11948.0 353.212494 14181.0 355.224213 29833.0 365.209351 35405.0 367.226349 97169.0 369.237762 18041.0 377.213257 15680.0 379.22348 12878.0 381.239746 349044.0 383.216095 34473.0 383.261078 16311.0 385.236633 14539.0 391.226105 11999.0 393.201935 18104.0 395.217987 111806.0 397.234467 176425.0 399.251068 128547.0 407.220642 11982.0 409.234741 652245.0 411.250153 50678.0 413.271454 31006.0 415.245728 46183.0 425.229889 49253.0 427.247864 110047.0 429.263336 67997.0 435.217621 10947.0 439.213745 13717.0 441.259918 125730.0 442.933167 10184.0 453.226624 102864.0 457.255554 238589.0 459.271484 45208.0 471.235077 17189.0 474.281982 88336.0 485.254974 19739.0 502.279236 19756.0 503.257202 13579.0 538.308472 10770.0 564.295898 37070.0 582.301697 208283.0 596.320312 55101.0 607.400452 119749.0 614.329346 727183.0 642.325378 15604.0 731.451965 55528.0 763.473877 105192.0 775.437683 41620.0 779.48877 13384.0 781.478333 32715.0 793.442749 29378.0 807.456116 15818.0 825.472656 14108.0 860.52832 17735.0 871.226562 10666.0 886.517639 36145.0 892.564148 79031.0 904.516785 376091.0 905.525024 15454.0 906.523438 18372.0 908.548218 116505.0 918.54425 76006.0 920.529297 10388.0 921.526733 49078.0 936.544434 42730352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121975 PEPMASS=958.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rapamycin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42?,43+,44-,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-KQUODMAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121975 SCANS=19540 66.738518 3939.0 68.995583 7500.0 69.03434 113606.0 85.02951 8425.0 87.044853 6674.0 97.066032 40981.0 99.249603 3919.0 101.060989 98536.0 110.777458 3796.0 112.076828 15311.0 121.066254 26921.0 128.07196 28164.0 135.082794 4881.0 147.11821 35972.0 153.040649 5092.0 167.058792 293366.0 168.066589 107378.0 178.087936 5728.0 187.112946 9797.0 188.011353 4299.0 206.60762 4264.0 225.15065 23135.0 229.161179 16056.0 252.125183 4982.0 261.185883 33025.0 303.404846 8535.0 303.443146 16529.0 321.207001 102669.0 352.338135 4121.0 496.31012 5299.0 528.333069 9188.0 546.345032 27153.0 590.333618 104694.0 631.140442 4575.0 741.502136 4648.0 785.483582 5723.0 912.549194 514744.0 979.539917 5330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121976 PEPMASS=912.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rapamycin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42?,43+,44-,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-KQUODMAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121976 SCANS=19541 68.428703 4307.0 69.034203 201048.0 70.333778 4173.0 71.049797 5054.0 83.050003 5166.0 85.029343 19386.0 87.04509 24676.0 92.37133 4232.0 93.142113 3975.0 95.050484 5866.0 97.065826 76323.0 101.06076 190349.0 101.068008 6683.0 102.913483 4507.0 103.988831 4053.0 109.066383 3936.0 111.045799 3678.0 111.081978 4758.0 112.077103 24120.0 121.06604 39114.0 123.08139 5028.0 123.332283 4087.0 126.056107 8818.0 128.071655 62859.0 128.07988 3604.0 135.045151 9096.0 135.081879 7366.0 140.071503 5648.0 147.118149 59352.0 163.113098 4439.0 166.051865 5259.0 167.058914 560447.0 168.066803 216006.0 178.087708 17859.0 187.113403 21475.0 206.118576 3855.0 207.452164 26739.0 225.15033 35336.0 229.160583 30490.0 252.122299 6100.0 261.185883 68115.0 268.012604 4841.0 269.317749 4618.0 293.213165 14347.0 303.197418 5520.0 303.407288 4339.0 303.43811 6077.0 321.207092 138732.0 321.247528 7199.0 350.540344 4406.0 373.238281 8959.0 496.306396 18862.0 514.321411 7879.0 528.334045 27187.0 546.343506 32497.0 590.333862 253488.0 785.484009 5068.0 910.976074 5298.0 912.549133 361954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121977 PEPMASS=952.518 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rapamycin CollisionEnergy:205060 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42?,43+,44-,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-KQUODMAZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121977 SCANS=19542 70.980522 8974.0 71.952003 6998.0 73.938492 3935.0 84.08094 25178.0 84.959976 9223.0 91.054611 6078.0 93.069771 5975.0 98.974312 4396.0 105.069839 7996.0 110.974983 5667.0 119.635963 4668.0 124.990723 17262.0 128.985687 9192.0 131.084885 4388.0 135.079941 6675.0 143.001343 50484.0 145.017227 5479.0 145.100998 5514.0 146.996628 4341.0 155.037872 4969.0 157.099487 5078.0 159.033264 6447.0 161.011887 53718.0 166.018066 6094.0 169.017166 4754.0 171.032837 5968.0 181.016464 5529.0 183.031281 7015.0 186.042191 5580.0 197.04834 9396.0 199.028366 6072.0 201.006683 5561.0 205.119843 6304.0 209.042358 17493.0 211.026932 5858.0 212.059158 8238.0 213.043884 5367.0 215.058548 21011.0 225.080414 4985.0 226.038452 7634.0 226.075241 5725.0 227.058609 5615.0 228.091217 6824.0 235.064514 7707.0 237.047958 4177.0 237.079803 10022.0 239.059631 8979.0 240.054886 6139.0 241.074036 8606.0 243.09375 5546.0 244.048737 53357.0 244.08667 6274.0 250.051132 19896.0 251.058777 4608.0 253.07518 5088.0 254.070511 24302.0 259.100494 6651.0 262.059082 10005.0 268.062225 43148.0 270.073608 5427.0 271.096832 5563.0 272.079865 46024.0 273.077423 5828.0 275.061096 4558.0 275.09259 5332.0 277.075348 4775.0 282.065918 6690.0 303.12674 7640.0 305.210938 7186.0 310.098267 5053.0 313.108856 7779.0 313.147888 4498.0 318.113708 6794.0 329.142517 8345.0 344.132324 4755.0 346.146973 5889.0 347.153442 7808.0 360.125214 20218.0 372.127625 5421.0 413.19693 5276.0 429.19696 6261.0 443.212128 8958.0 473.221313 172934.0 536.26886 76265.0 552.263123 20925.0 554.277405 21251.0 580.153198 9554.0 580.257935 279819.0 582.273621 6014.0 586.306091 20475.0 598.269836 172252.0 602.30188 6145.0 612.283386 163879.0 625.499268 4705.0 630.296021 177299.0 752.358093 6261.0 952.525269 1653384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121978 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(4-methylphenyl)benzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-15-8-10-17(11-9-15)25-16(2)22(24(27)29-13-12-28-3)20-14-21(26)18-6-4-5-7-19(18)23(20)25/h4-11,14,26H,12-13H2,1-3H3 INCHIAUX=AJNTUIBPGAXCGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121978 SCANS=19543 60.61549 2991.0 73.256042 2901.0 76.838142 2897.0 86.395607 2597.0 104.285713 3326.0 117.244614 3220.0 157.97525 3417.0 164.742569 2492.0 194.059509 3810.0 195.387024 2739.0 210.811996 4153.0 212.450119 3264.0 223.063019 3031.0 228.082886 3387.0 232.075821 34676.0 242.095825 17405.0 243.103729 39079.0 246.090988 16558.0 253.087006 5003.0 254.096268 14931.0 256.074951 10680.0 256.109375 4829.0 257.119141 5486.0 258.12738 39622.0 260.106964 4288.0 267.102692 4095.0 268.111542 60405.0 269.088287 2974.0 269.118286 20273.0 270.091034 82098.0 271.098907 184662.0 272.104767 3782.0 284.073364 4197.0 284.106445 18065.0 285.113159 42159.0 286.086273 6056.0 286.122162 153879.0 298.085205 22163.0 299.093689 550430.0 313.110046 4926.0 314.117126 1877420.0 390.165802 17343.0 400.639893 2812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121979 PEPMASS=412.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(4-methylphenyl)benzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H23NO4/c1-15-8-10-17(11-9-15)25-16(2)22(24(27)29-13-12-28-3)20-14-21(26)18-6-4-5-7-19(18)23(20)25/h4-11,14,26H,12-13H2,1-3H3 INCHIAUX=AJNTUIBPGAXCGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121979 SCANS=19544 51.507111 2252.0 51.529789 2253.0 63.492401 3049.0 73.960182 2746.0 82.142303 2599.0 88.081711 2745.0 104.293732 3261.0 108.347687 2514.0 128.86972 2615.0 329.607666 2898.0 412.151245 708687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121980 PEPMASS=412.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)cc1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-2-4-13(5-3-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6+ INCHIAUX=OGQOQURVSVRVLR-GIDUJCDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121980 SCANS=19545 56.249611 4990.0 63.158051 4210.0 65.997993 23647.0 68.997749 25828.0 69.009048 8331.0 76.018913 21953.0 81.992958 43195.0 82.406403 5883.0 86.112801 5031.0 91.018494 12247.0 95.024673 7907.0 99.019547 6446.0 100.003723 8771.0 102.034554 59059.0 104.050148 6519.0 106.066093 171845.0 114.03476 54206.0 115.019119 37884.0 116.026367 7321.0 116.049713 5717.0 118.029671 9968.0 120.045326 121808.0 123.019821 256905.0 126.994904 10433.0 127.017723 5025.0 128.037857 63401.0 130.029587 1005215.0 131.013168 23251.0 131.037476 230357.0 132.045197 311172.0 134.02417 19466.0 134.060806 6198.0 141.046188 7241.0 142.029358 24775.0 144.045197 150230.0 145.029175 30994.0 145.040543 7128.0 146.024551 357000.0 147.032135 21345.0 147.995728 29171.0 148.040207 124434.0 149.987549 271190.0 150.995361 308709.0 151.009232 10847.0 154.006683 9748.0 154.990387 7280.0 155.013824 30817.0 156.032761 493006.0 157.016907 12127.0 157.040756 24141.0 158.024506 837113.0 159.018997 8780.0 159.032181 37336.0 159.05661 21025.0 160.040176 173802.0 161.071457 74296.0 162.995514 185308.0 163.087631 11348.0 163.990387 13628.0 164.003311 229029.0 164.998474 533851.0 165.982254 12657.0 166.006287 223421.0 169.040588 45729.0 170.024994 29436.0 170.047989 21043.0 171.03331 6576.0 171.056168 35412.0 172.026215 36719.0 172.041351 71516.0 173.03653 11251.0 174.019485 84810.0 175.990997 10177.0 176.035309 40763.0 178.006653 46562.0 178.990601 120965.0 179.985336 23775.0 184.02832 6613.0 185.035629 109662.0 186.019424 102231.0 186.042892 28331.0 187.032257 9667.0 187.050949 72538.0 188.035065 35143.0 188.058548 29213.0 189.066849 790550.0 190.007172 47757.0 190.989578 7881.0 191.984314 39711.0 192.993088 57730.0 194.001236 419935.0 195.009033 36043.0 197.035385 23046.0 198.017288 8249.0 200.022507 529982.0 201.030411 130757.0 203.985519 27259.0 206.001892 10435.0 207.009415 12968.0 209.070114 12305.0 213.030655 354285.0 214.038116 194393.0 215.046021 329022.0 218.001312 247562.0 218.997437 6668.0 220.989822 39533.0 221.010742 7794.0 221.996002 45994.0 228.017639 6513.0 229.024612 53525.0 232.988739 48917.0 233.997147 72249.0 234.992996 8475.0 235.999008 12407.0 237.007172 33522.0 240.019516 8677.0 241.025558 124743.0 242.032578 21245.0 243.04097 58406.0 249.007095 51872.0 250.014954 29061.0 251.022507 9097.0 261.991119 279797.0 265.002014 62405.0 269.018799 8999.0 275.994812 21289.0 277.001373 38803.0 279.017639 198101.0 282.005188 80805.0 303.077118 11052.0 304.996552 193316.0 339.052704 9451.0 348.098389 94101.0 376.092072 55977.0 382.058685 7764.0 383.067719 184158.0 384.0755 234461.0 409.887909 10130.0 411.065033 8289.0 412.070404 13460504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121981 PEPMASS=414.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)cc1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-2-4-13(5-3-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6+ INCHIAUX=OGQOQURVSVRVLR-GIDUJCDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121981 SCANS=19546 60.072281 2236.0 66.03093 2347.0 80.415558 2511.0 97.60038 2191.0 107.482559 2335.0 108.080841 10389.0 163.989426 4362.0 166.005936 5595.0 189.041565 9591.0 191.983963 20193.0 194.000351 26683.0 194.987823 2518.0 195.007965 4766.0 205.999985 23110.0 215.020721 21925.0 219.979691 38647.0 224.01091 61602.0 237.990112 5265.0 240.005371 12302.0 244.049652 2575.0 249.990326 18268.0 279.017029 36113.0 297.026428 65694.0 307.010162 18192.0 396.072906 10160.0 414.086243 5200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121982 PEPMASS=436.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)cc1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-2-4-13(5-3-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6+ INCHIAUX=OGQOQURVSVRVLR-GIDUJCDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121982 SCANS=19547 53.627689 2219.0 57.20916 2438.0 58.086449 2511.0 118.633347 3644.0 142.356033 2652.0 145.686554 2282.0 163.874893 2963.0 198.627136 3020.0 209.201843 5266.0 305.824097 2294.0 375.085602 2494.0 436.066284 567300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121983 PEPMASS=825.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{4-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,5-dioxo(1,3-diazoli dinyl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)C(=Cc3cc4c(cc3Cl)OCO4)N=C2O)cc1 INCHI=InChI=1S/C20H16ClN3O5/c1-11-2-4-13(5-3-11)22-18(25)9-24-19(26)15(23-20(24)27)6-12-7-16-17(8-14(12)21)29-10-28-16/h2-8H,9-10H2,1H3,(H,22,25)(H,23,27)/b15-6+ INCHIAUX=OGQOQURVSVRVLR-GIDUJCDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121983 SCANS=19548 64.910721 3670.0 79.12001 3487.0 94.779099 3419.0 96.682823 3985.0 100.411743 3062.0 102.74308 3459.0 104.290642 3638.0 130.029327 7256.0 138.163696 3620.0 146.022812 4179.0 158.024399 6061.0 189.066849 14161.0 194.001404 5433.0 200.022568 7892.0 203.473053 3265.0 307.052185 4038.0 412.070312 200767.0 462.626007 3740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121984 PEPMASS=328.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[3-(2-chlorophenoxy)-4-oxochromen-7-yloxy]ethanenitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCOc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C17H10ClNO4/c18-13-3-1-2-4-14(13)23-16-10-22-15-9-11(21-8-7-19)5-6-12(15)17(16)20/h1-6,9-10H,8H2 INCHIAUX=MECHIQGDEOSJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121984 SCANS=19549 53.45327 2441.0 59.43153 3426.0 65.038673 2896.0 73.944504 3831.0 82.387497 3301.0 86.950569 2937.0 92.025467 4652.0 92.363564 3461.0 93.03315 4243.0 104.268471 3020.0 107.012527 52242.0 108.020554 14986.0 116.112488 2859.0 119.012451 25539.0 120.019867 4783.0 128.061768 42979.0 133.028183 17151.0 135.019958 5092.0 136.014313 3568.0 141.069855 26772.0 144.025131 5464.0 149.023132 24481.0 155.047028 3445.0 160.039032 46821.0 166.025986 2900.0 166.990601 2736.0 168.056503 31304.0 169.06459 168865.0 176.034393 4986.0 177.054047 5448.0 178.988953 3774.0 196.051239 2893.0 197.059525 218634.0 203.025223 4440.0 206.04422 17199.0 214.037979 48766.0 214.540512 17279.0 223.043808 27438.0 224.046051 15034.0 225.054291 663783.0 225.546555 13762.0 234.551315 3407.0 237.054001 3550.0 249.058701 11728.0 249.562454 4866.0 253.049225 15823.0 258.064026 4985.0 258.565155 4943.0 259.015411 5421.0 260.02298 1601461.0 273.502014 3222.0 284.079742 4633.0 288.017761 470147.0 328.036407 1607721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121985 PEPMASS=350.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[3-(2-chlorophenoxy)-4-oxochromen-7-yloxy]ethanenitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCOc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C17H10ClNO4/c18-13-3-1-2-4-14(13)23-16-10-22-15-9-11(21-8-7-19)5-6-12(15)17(16)20/h1-6,9-10H,8H2 INCHIAUX=MECHIQGDEOSJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121985 SCANS=19550 61.1675 2392.0 61.43293 2057.0 63.313549 1898.0 63.987309 2276.0 79.459686 2166.0 136.192825 2481.0 176.576218 2255.0 203.774582 2431.0 214.020782 2179.0 239.029663 5467.0 257.039246 14948.0 327.020874 3381.0 327.079681 4477.0 350.018219 695518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121986 PEPMASS=326.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[3-(2-chlorophenoxy)-4-oxochromen-7-yloxy]ethanenitrile CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CCOc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1 INCHI=InChI=1S/C17H10ClNO4/c18-13-3-1-2-4-14(13)23-16-10-22-15-9-11(21-8-7-19)5-6-12(15)17(16)20/h1-6,9-10H,8H2 INCHIAUX=MECHIQGDEOSJJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121986 SCANS=19551 54.139431 2486.0 62.466 2239.0 73.961937 2843.0 75.885368 2779.0 82.574471 2458.0 91.018677 3355.0 135.008728 3902.0 138.283157 2419.0 150.99617 23504.0 156.422134 2711.0 165.98288 49963.0 166.990555 29096.0 188.003632 14414.0 194.037933 11688.0 197.024933 5180.0 198.032532 3760.0 205.520279 2383.0 213.01178 4811.0 214.019196 67101.0 216.713348 3099.0 222.032211 24068.0 226.028076 2669.0 229.005539 22598.0 230.014252 13494.0 241.006805 9995.0 242.014496 40860.0 245.001724 10225.0 257.00119 34455.0 258.00946 85006.0 279.856262 2879.0 284.996216 238021.0 286.00415 253344.0 299.010925 13796.0 305.98584 14578.0 326.022949 360158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121987 PEPMASS=339.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-[4-(methylethyl)phenyl]-8-oxo-4H-pyrano[3,2-b]pyra n-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-10(2)11-3-5-12(6-4-11)16-14(8-20)19(21)25-17-15(23)7-13(9-22)24-18(16)17/h3-7,10,16,22H,9,21H2,1-2H3 INCHIAUX=VZVUHPNLAVYENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121987 SCANS=19552 55.018181 16184.0 58.08712 2156.0 67.018127 3609.0 83.012817 12684.0 114.247581 2800.0 118.65152 2373.0 129.070023 3810.0 137.057404 2715.0 140.04953 9515.0 141.069992 2703.0 142.065002 2966.0 147.080521 3310.0 153.069107 3956.0 157.063614 2517.0 162.41745 2382.0 166.064514 3898.0 168.043701 3915.0 169.076874 4072.0 170.058807 2725.0 178.064468 5149.0 180.079651 8372.0 182.059906 3952.0 182.097336 11088.0 185.058853 4340.0 195.054337 2764.0 196.039108 61546.0 196.07428 4968.0 197.071472 4404.0 206.059448 12106.0 207.283142 2501.0 208.075729 15353.0 209.078461 5424.0 213.053528 3135.0 222.055023 2959.0 224.069443 4336.0 227.069778 2704.0 230.057205 9833.0 234.054825 2481.0 236.07077 4057.0 238.084824 4788.0 239.118164 3391.0 250.12178 3141.0 251.05658 3410.0 252.064514 5046.0 262.049286 14352.0 263.058289 3614.0 263.116821 3604.0 265.106964 2797.0 266.116943 2909.0 278.080261 3624.0 279.052277 13196.0 280.059662 54683.0 293.132446 2889.0 294.112122 53068.0 321.122589 3152.0 322.106018 12809.0 339.133362 305066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121988 PEPMASS=337.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-[4-(methylethyl)phenyl]-8-oxo-4H-pyrano[3,2-b]pyra n-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)cc1 INCHI=InChI=1S/C19H18N2O4/c1-10(2)11-3-5-12(6-4-11)16-14(8-20)19(21)25-17-15(23)7-13(9-22)24-18(16)17/h3-7,10,16,22H,9,21H2,1-2H3 INCHIAUX=VZVUHPNLAVYENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121988 SCANS=19553 56.366211 1961.0 65.014259 92613.0 67.555862 2347.0 83.654762 1968.0 92.395493 2894.0 116.402618 2313.0 165.506714 2199.0 172.885468 3342.0 200.881592 8664.0 268.870972 3122.0 322.023102 2244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121989 PEPMASS=298.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(3-nitrophenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C16H11NO5/c18-14(12-5-7-15-16(9-12)22-10-21-15)6-4-11-2-1-3-13(8-11)17(19)20/h1-9H,10H2/b6-4+ INCHIAUX=DXIFNBLJXZHOGP-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121989 SCANS=19554 50.01556 177699.0 50.01767 11600.0 51.023399 104720.0 53.039162 53555.0 55.018372 17097.0 58.925659 12528.0 63.02356 29837.0 63.474411 12994.0 64.031052 18005.0 65.038933 271810.0 66.046768 80626.0 66.732201 17207.0 67.054642 31641.0 68.997597 25689.0 72.231041 12747.0 74.015846 15982.0 74.056091 13252.0 75.019348 14332.0 75.023491 87837.0 77.038872 1971880.0 78.0467 546543.0 79.018028 25709.0 80.070869 11872.0 81.03363 63085.0 86.903343 13508.0 88.075302 14904.0 89.03878 186887.0 90.046478 322540.0 91.054482 57644.0 92.025726 78840.0 93.033447 24262.0 95.01255 23092.0 95.049187 171883.0 101.038383 98637.0 102.046356 3855495.0 104.269333 17474.0 105.03347 2526071.0 107.012787 18701.0 114.597771 16046.0 117.033302 60417.0 118.04126 11352649.0 119.049202 135516.0 121.028473 28574.0 129.033478 4596206.0 130.041275 6360127.0 131.036728 29382.0 133.02829 258678.0 134.036331 340095.0 135.043518 19163.0 141.070007 55557.0 145.028839 26772.0 146.036148 3223840.0 147.043961 2596793.0 147.746536 18172.0 148.0392 3531087.0 149.023163 554677.0 149.035934 23725.0 151.038864 15246.0 152.061249 16868.0 153.069931 20400.0 157.039566 1349946.0 159.031631 422210.0 162.03096 1184150.0 163.038528 209975.0 165.069763 707393.0 165.085434 25632.0 166.064789 40738.0 166.077728 457844.0 166.092148 26764.0 167.0728 19426.0 168.05748 20361.0 169.064499 18422.0 170.060089 22570.0 172.195114 15078.0 176.034134 21650916.0 176.642441 14654.0 178.063828 15256.0 181.06456 74023.0 182.073563 22981.0 189.066238 128280.0 192.057068 16181.0 193.063309 112373.0 194.073654 160255.0 195.068344 94875.0 197.059814 16363.0 198.068054 46636.0 205.064743 26339.0 206.059753 69209.0 210.067322 15426.0 212.070877 68556.0 221.058838 107760.0 222.068176 32110.0 223.060822 29154.0 226.063477 169634.0 240.064819 491664.0 250.050476 16725.0 251.068954 92679.0 252.078812 17797.0 254.0578 27748.0 266.057312 20687.0 268.060028 979217.0 280.060242 60662.0 298.070526 17021348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121990 PEPMASS=436.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(6-oxo-9-phenylhydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C21H17N5O4S/c1-30-20(29)14-9-5-6-10-15(14)24-16(27)11-31-21-25-17-18(22-12-23-19(17)28)26(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=IQSVGTXQYJXXFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121990 SCANS=19555 50.905682 2832.0 51.889561 2973.0 79.961617 2820.0 83.346283 2889.0 95.921356 3194.0 97.986137 3753.0 116.04937 12568.0 120.044647 13955.0 123.042847 3055.0 131.060684 5081.0 132.043655 4677.0 134.060303 3444.0 136.021942 3899.0 143.060257 12324.0 144.044479 4699.0 145.052231 4514.0 146.023529 3822.0 148.0215 83882.0 148.039093 14233.0 150.037476 14436.0 155.059357 5829.0 158.071075 19810.0 161.016769 14734.0 161.046692 4133.0 162.055069 14151.0 164.015701 4310.0 170.070984 4630.0 171.079132 5695.0 175.032349 101333.0 176.016327 76160.0 179.026993 46675.0 188.027069 28960.0 192.011459 17039.0 197.058594 3489.0 198.06601 360526.0 199.073944 47846.0 202.043121 68881.0 203.026581 5001.0 213.076752 61147.0 215.998886 6612.0 216.022461 198062.0 223.061401 12114.0 224.069336 31084.0 225.077209 11387.0 230.037949 1236697.0 239.037674 13800.0 243.033188 196000.0 244.040604 5511.0 248.048065 48496.0 256.043457 3001.0 257.048676 760447.0 285.043518 1725342.0 318.098236 3067.0 386.072327 21300.0 386.119568 3514.0 391.908722 3104.0 404.080627 96250.0 433.850769 3585.0 436.104889 3488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121991 PEPMASS=434.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(6-oxo-9-phenylhydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C21H17N5O4S/c1-30-20(29)14-9-5-6-10-15(14)24-16(27)11-31-21-25-17-18(22-12-23-19(17)28)26(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=IQSVGTXQYJXXFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121991 SCANS=19556 62.676399 2942.0 62.96397 2576.0 65.014099 55660.0 65.998192 30349.0 68.014023 5978.0 72.862534 2766.0 80.916672 29092.0 90.985863 239929.0 92.025368 47035.0 92.050507 426958.0 92.378273 3699.0 93.009064 3631.0 103.920807 3019.0 106.25177 2941.0 109.011787 3043.0 136.040329 741719.0 136.210831 3360.0 141.045807 413718.0 145.248245 2980.0 164.017624 3107.0 165.072708 3017.0 168.05687 11829.0 183.043289 26927.0 184.051682 13653.0 199.062302 4378.0 200.029358 3797.0 208.008667 3394.0 209.046432 24812.0 211.062592 238883.0 214.007217 3920.0 222.02356 12064.0 222.054794 3833.0 225.077942 5876.0 226.049484 4298.0 226.073654 4724.0 227.058258 3543.0 229.964523 17179.0 241.018921 113923.0 241.073288 4610.0 242.026794 300293.0 243.034103 70849.0 255.034286 11296.0 257.050232 215364.0 283.029388 17289.0 297.951813 11528.0 300.090668 3865.0 301.099243 3803.0 328.084534 13857.0 360.111694 11521.0 402.070007 4912.0 434.09256 176737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121992 PEPMASS=458.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(6-oxo-9-phenylhydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C21H17N5O4S/c1-30-20(29)14-9-5-6-10-15(14)24-16(27)11-31-21-25-17-18(22-12-23-19(17)28)26(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=IQSVGTXQYJXXFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121992 SCANS=19557 58.960991 3443.0 104.262527 2723.0 104.27092 3099.0 119.634804 2683.0 140.939545 2921.0 156.041626 2695.0 165.100311 2805.0 169.940247 3375.0 173.998032 2719.0 210.799469 5040.0 211.538071 2775.0 235.057877 3564.0 265.014893 159297.0 266.022369 72853.0 266.247223 2973.0 279.029053 3626.0 307.025482 11465.0 376.687958 3330.0 426.062958 42435.0 458.088715 3180020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121993 PEPMASS=869.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[2-(6-oxo-9-phenylhydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C21H17N5O4S/c1-30-20(29)14-9-5-6-10-15(14)24-16(27)11-31-21-25-17-18(22-12-23-19(17)28)26(21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=IQSVGTXQYJXXFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121993 SCANS=19558 65.014122 4046.0 90.985977 16998.0 92.050331 41639.0 98.076729 3679.0 100.880371 3183.0 104.293297 3395.0 136.040451 51511.0 141.045776 45803.0 211.062363 17949.0 241.018906 6533.0 242.026535 22963.0 257.051117 16612.0 282.773315 4102.0 316.044647 3807.0 434.091705 45593.0 533.547913 3986.0 614.517761 3921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121994 PEPMASS=442.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dim ethylhydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C21H23N5O4S/c1-6-29-15-8-7-13(9-16(15)28-5)20-24-14(11(2)30-20)10-31-21-25-17-18(26(21)4)22-12(3)23-19(17)27/h7-9H,6,10H2,1-5H3,(H,22,23,27) INCHIAUX=HPABXSZOVHFBKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121994 SCANS=19559 61.289299 3155.0 65.22187 3311.0 66.731194 4038.0 69.033867 50944.0 83.04937 4006.0 95.049171 4127.0 96.906319 3791.0 104.270554 3399.0 107.036507 8222.0 118.645973 4269.0 122.035973 7529.0 135.019669 7567.0 135.031357 209732.0 148.039047 18424.0 149.047684 10350.0 149.059616 59734.0 149.088852 3991.0 150.05484 4594551.0 151.038727 26032.0 168.065582 14967.0 175.062744 19743.0 176.070633 6934.0 177.090958 5233.0 178.08609 1572991.0 188.070251 6124.0 191.080978 15711.0 197.049713 40554.0 203.056885 44050.0 216.066132 30143.0 217.073975 4997.0 218.080917 2029720.0 246.112091 6332593.0 259.237061 3976.0 287.137482 15634.0 442.153137 274074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121995 PEPMASS=464.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dim ethylhydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C21H23N5O4S/c1-6-29-15-8-7-13(9-16(15)28-5)20-24-14(11(2)30-20)10-31-21-25-17-18(26(21)4)22-12(3)23-19(17)27/h7-9H,6,10H2,1-5H3,(H,22,23,27) INCHIAUX=HPABXSZOVHFBKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121995 SCANS=19560 52.04845 2750.0 69.033752 11192.0 70.68383 2547.0 100.063103 3324.0 100.587883 3120.0 112.213631 3434.0 135.031479 49992.0 148.417007 3290.0 149.059952 18116.0 150.054886 1022663.0 153.940002 3136.0 178.086136 359997.0 185.374893 3112.0 203.057892 11884.0 205.715073 3121.0 216.065063 3760.0 218.025299 34016.0 218.056152 6303.0 218.080963 512096.0 219.030884 175825.0 246.112198 570882.0 464.135803 1895552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121996 PEPMASS=440.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-ethoxy-3-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dim ethylhydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-c2nc(CSc3nc4c(O)nc(C)nc4n3C)c(C)o2)cc1OC INCHI=InChI=1S/C21H23N5O4S/c1-6-29-15-8-7-13(9-16(15)28-5)20-24-14(11(2)30-20)10-31-21-25-17-18(26(21)4)22-12(3)23-19(17)27/h7-9H,6,10H2,1-5H3,(H,22,23,27) INCHIAUX=HPABXSZOVHFBKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121996 SCANS=19561 57.975128 11820.0 75.145012 2523.0 89.300453 2147.0 92.387627 3449.0 104.294739 3104.0 111.002502 2652.0 118.661301 2921.0 137.845581 2264.0 152.029175 4732.0 161.04628 10631.0 193.018677 53284.0 194.026596 205317.0 195.034485 66945.0 221.331589 2446.0 235.926315 3360.0 276.176849 2639.0 304.913879 2897.0 440.139832 47193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121997 PEPMASS=209.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(N-phenylcarbamoyl)amino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1)C(=O)O INCHI=InChI=1S/C10H12N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)(H2,11,12,15) INCHIAUX=SWIUEMANOAFYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121997 SCANS=19562 53.038971 12928.0 56.92947 2213.0 58.788818 1910.0 59.30127 1969.0 60.873489 2096.0 78.99765 2044.0 84.959633 4528.0 90.055008 1135992.0 92.049423 58666.0 94.065147 8907.0 95.049026 4865.0 114.975449 2368.0 117.958977 3443.0 120.044121 60840.0 131.08226 2406.0 134.921051 2386.0 140.432983 2155.0 163.087128 3631.0 185.928101 2842.0 203.93808 10270.0 209.094269 7968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121998 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(N-phenylcarbamoyl)amino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1)C(=O)O INCHI=InChI=1S/C10H12N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)(H2,11,12,15) INCHIAUX=SWIUEMANOAFYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121998 SCANS=19563 62.249031 2274.0 66.750862 2223.0 73.404358 2586.0 73.963364 3030.0 75.002739 14072.0 78.750633 2202.0 81.144333 2154.0 82.410927 2770.0 82.826286 2656.0 87.924744 10852.0 87.982643 2861.0 88.040154 2964168.0 92.393173 4193.0 103.920158 27034.0 114.019699 5632.0 118.992973 40638.0 123.946289 2621.0 134.364014 2485.0 159.859955 4050.0 162.982498 44192.0 179.9366 3450.0 206.972916 16445.0 207.075287 2777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010121999 PEPMASS=231.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(N-phenylcarbamoyl)amino]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1)C(=O)O INCHI=InChI=1S/C10H12N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)(H2,11,12,15) INCHIAUX=SWIUEMANOAFYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010121999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010121999 SCANS=19564 55.03046 2186.0 59.43528 2180.0 70.381866 2183.0 73.703461 2019.0 82.415657 2630.0 92.396873 2685.0 98.622673 1992.0 104.306396 2813.0 105.996002 2237.0 112.036789 337077.0 138.016113 45890.0 218.627792 2609.0 231.073761 168533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122000 PEPMASS=415.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(N-phenylcarbamoyl)amino]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1)C(=O)O INCHI=InChI=1S/C10H12N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)(H2,11,12,15) INCHIAUX=SWIUEMANOAFYHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122000 SCANS=19565 70.453468 2938.0 76.704803 2979.0 88.040138 3702668.0 88.100471 3741.0 92.401039 2922.0 104.312363 3815.0 114.01963 17422.0 116.928467 23379.0 128.78244 3000.0 134.574829 2962.0 207.077103 493098.0 209.557663 3504.0 209.576752 4321.0 211.495361 2841.0 227.955719 3777.0 267.050659 3394.0 290.106171 3080.0 293.33139 2967.0 377.577637 2759.0 394.537292 2754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122001 PEPMASS=424.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-15-22(24(28)30-12-11-29-2)19-13-21(27)17-8-4-5-9-18(17)23(19)26(15)14-16-7-3-6-10-20(16)25/h3-10,13,27H,11-12,14H2,1-2H3 INCHIAUX=HNOSTIQCHMQMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122001 SCANS=19566 59.04958 2804.0 79.661339 2928.0 89.038689 3525.0 104.289673 3439.0 117.792877 2549.0 125.015137 738345.0 127.012123 17953.0 154.041473 6958.0 166.041351 4071.0 167.07254 42719.0 185.417038 3444.0 194.060028 6954.0 195.067383 44337.0 222.055084 35111.0 223.062485 2059158.0 236.070847 5997.0 251.130646 3147.0 267.089691 22837.0 284.107727 4118.0 320.083038 89128.0 348.077789 1303757.0 392.098938 3769.0 424.126465 17992.0 501.567749 3289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122002 PEPMASS=446.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-15-22(24(28)30-12-11-29-2)19-13-21(27)17-8-4-5-9-18(17)23(19)26(15)14-16-7-3-6-10-20(16)25/h3-10,13,27H,11-12,14H2,1-2H3 INCHIAUX=HNOSTIQCHMQMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122002 SCANS=19567 125.015373 5260.0 127.012077 6000.0 153.256317 2861.0 157.985291 2657.0 223.062317 13784.0 246.993515 3069.0 247.468994 2879.0 314.116974 18833.0 321.09436 5483.0 342.098511 2847.0 348.074921 10487.0 388.075378 4354.0 400.140015 5125.0 446.111694 870291.0 464.122314 11404.0 487.138641 56517.0 492.292053 2794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122003 PEPMASS=422.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-15-22(24(28)30-12-11-29-2)19-13-21(27)17-8-4-5-9-18(17)23(19)26(15)14-16-7-3-6-10-20(16)25/h3-10,13,27H,11-12,14H2,1-2H3 INCHIAUX=HNOSTIQCHMQMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122003 SCANS=19568 55.219311 2496.0 63.95945 2827.0 92.403526 3210.0 157.02951 2986.0 166.066208 13371.0 168.046143 2779.0 172.04007 31864.0 182.060699 6307.0 184.040176 4638.0 184.076187 4903.0 192.046356 23597.0 194.061264 371420.0 195.069077 104169.0 196.07756 10700.0 208.07666 2992.0 210.055801 14182.0 211.063568 3657.0 212.071701 29367.0 213.244537 2513.0 220.079315 3230.0 221.048355 11124.0 222.056183 54879.0 223.064087 41771.0 226.051376 4035.0 232.669235 2695.0 238.051041 96494.0 238.082291 3234.0 239.05838 33896.0 266.082855 28256.0 297.100739 858479.0 303.226807 11451.0 422.116486 6226.0 439.190247 2683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122004 PEPMASS=845.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylbenzo[g]indole-3-c arboxylate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-15-22(24(28)30-12-11-29-2)19-13-21(27)17-8-4-5-9-18(17)23(19)26(15)14-16-7-3-6-10-20(16)25/h3-10,13,27H,11-12,14H2,1-2H3 INCHIAUX=HNOSTIQCHMQMOH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122004 SCANS=19569 69.462189 3700.0 100.030083 3373.0 104.310959 4373.0 158.00412 3645.0 166.066025 5521.0 172.040451 7826.0 174.955734 5660.0 194.061127 168413.0 195.069046 58914.0 210.056122 7395.0 212.071136 8125.0 222.055695 25422.0 222.745331 4412.0 223.064224 22800.0 238.050842 43017.0 239.059204 21380.0 266.082733 20430.0 297.100677 549119.0 422.117523 40711.0 631.022644 4033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122005 PEPMASS=322.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=SOHLZANWVLCPHK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122005 SCANS=19570 55.018711 2261.0 60.382389 2259.0 68.997963 16716.0 69.341858 2206.0 71.013184 2594.0 73.065811 2165.0 73.957977 3983.0 82.404152 2964.0 84.008789 2510.0 96.993011 710001.0 99.008667 40764.0 101.225868 2472.0 104.294838 2546.0 107.050056 77566.0 115.055191 2992.0 131.049576 17890.0 131.918427 2438.0 133.027893 2665.0 133.065674 30722.0 139.998703 20547.0 151.039246 4015.0 159.04686 2703.0 161.060303 32536.0 190.165329 2304.0 205.050339 543889.0 210.123398 4972.0 210.142303 2375.0 214.072372 2599.0 248.055725 17079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122006 PEPMASS=346.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=SOHLZANWVLCPHK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122006 SCANS=19571 58.313671 2761.0 67.634003 2344.0 79.391991 2723.0 82.390747 3298.0 88.629738 2494.0 91.054352 40078.0 92.368294 2868.0 104.274384 3128.0 131.046585 3854.0 133.572006 2503.0 138.01619 4400.0 145.929016 2695.0 166.670242 2878.0 171.389359 2453.0 201.052078 5038.0 210.575043 4880.0 229.048447 4143.0 246.073303 1478039.0 290.062927 1106600.0 346.125214 178781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122007 PEPMASS=645.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=SOHLZANWVLCPHK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122007 SCANS=19572 53.700642 2673.0 66.746407 3397.0 68.997803 17142.0 70.155617 2990.0 71.013382 4438.0 73.95591 3108.0 74.940613 2729.0 92.38179 4765.0 96.992996 782020.0 99.008636 35172.0 107.050194 65210.0 115.055107 4944.0 128.755112 3075.0 131.049942 17297.0 133.066071 35935.0 139.998779 19258.0 161.06076 47085.0 170.147293 3083.0 171.772522 3299.0 205.050552 730961.0 214.072372 34413.0 248.056366 155053.0 276.124969 3319.0 322.128235 15018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122008 PEPMASS=368.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-[benzyloxycarbonyl]propanoic acid CollisionEnergy:205060 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(CC(=O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)17-12(14(19)20)9-13(18)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1 INCHIAUX=SOHLZANWVLCPHK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122008 SCANS=19573 62.98214 45055.0 73.943619 3279.0 87.976891 3700.0 90.977623 2405.0 91.054283 58057.0 92.057289 15570.0 92.366653 2831.0 117.987457 44709.0 118.643204 2325.0 143.028793 2652.0 153.028564 230380.0 159.998199 3167.0 165.054184 4913.0 166.057449 4434.0 190.447296 2605.0 251.028961 43526.0 268.055145 579937.0 294.033661 33377.0 368.107635 174818.0 381.0672 2496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122009 PEPMASS=486.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(6-bromo(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2-imino-3-[4-(trifluorome thoxy)phenyl]-1,3-thiazolidin-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C1SC(=Cc2cc3c(cc2Br)OCO3)C(=O)N1c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C18H10BrF3N2O4S/c19-12-7-14-13(26-8-27-14)5-9(12)6-15-16(25)24(17(23)29-15)10-1-3-11(4-2-10)28-18(20,21)22/h1-7,23H,8H2/b15-6-,23-17? INCHIAUX=OANOOHBHIQYVIB-QQEYPCJJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122009 SCANS=19574 60.537609 3623.0 68.994881 5087.0 73.049683 3773.0 74.26046 3186.0 78.0467 3544.0 90.033836 5633.0 90.976547 3710.0 91.75956 3197.0 107.454987 3361.0 117.044456 16899.0 118.052299 5225.0 120.0028 5516.0 121.010422 24212.0 122.018547 25186.0 133.028351 12693.0 135.054825 7639.0 137.005829 5765.0 146.035797 28487.0 147.99765 17366.0 149.005768 46596.0 150.01326 14723.0 162.000763 52117.0 162.030518 15988.0 165.000229 16574.0 173.023697 5520.0 176.031723 225458.0 177.00032 287445.0 178.008163 2459196.0 179.01593 67528.0 179.480789 3463.0 187.026352 36774.0 188.032425 6466.0 189.995483 60052.0 192.99527 1916107.0 198.920746 15216.0 201.025833 4569.0 203.003708 17415.0 203.042572 125553.0 203.063156 5775.0 204.995239 56729.0 206.003021 760701.0 207.009964 5857.0 211.0056 19414.0 212.953964 49125.0 220.005676 39930.0 221.013733 5553.0 226.914337 13290.0 229.021683 12548.0 250.933472 29060.0 379.040405 4245.0 389.306 4046.0 407.030151 804107.0 408.038727 16146.0 486.956451 2369353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122010 PEPMASS=484.942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(6-bromo(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2-imino-3-[4-(trifluorome thoxy)phenyl]-1,3-thiazolidin-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C1SC(=Cc2cc3c(cc2Br)OCO3)C(=O)N1c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C18H10BrF3N2O4S/c19-12-7-14-13(26-8-27-14)5-9(12)6-15-16(25)24(17(23)29-15)10-1-3-11(4-2-10)28-18(20,21)22/h1-7,23H,8H2/b15-6-,23-17? INCHIAUX=OANOOHBHIQYVIB-QQEYPCJJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122010 SCANS=19575 68.710991 3307.0 68.995857 4300.0 73.378189 2877.0 78.913513 7200.0 78.918716 194843.0 84.990303 45090.0 89.257874 2897.0 92.995872 2975.0 132.033127 1273403.0 135.036346 47765.0 136.228363 4003.0 142.993973 3524.0 154.802368 3048.0 180.991165 3175.0 181.021957 39391.0 192.988617 3450.0 200.287308 4428.0 201.028442 2927085.0 201.776245 4196.0 201.998093 3805.0 204.989777 3357.0 216.34639 3477.0 216.991348 3477.0 242.987167 4848.0 266.988342 6229.0 292.983154 3679.0 309.984955 5908.0 310.208191 4233.0 325.406555 3302.0 328.984406 18780.0 340.986084 3876.0 354.979553 4725.0 359.908936 2920.0 378.977173 21481.0 380.630981 3118.0 444.970581 16541.0 464.974152 15058.0 484.942047 1027204.0 872.914856 3218.0 913.378296 3616.0 957.786926 3248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122011 PEPMASS=508.939 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(6-bromo(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2-imino-3-[4-(trifluorome thoxy)phenyl]-1,3-thiazolidin-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C1SC(=Cc2cc3c(cc2Br)OCO3)C(=O)N1c1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C18H10BrF3N2O4S/c19-12-7-14-13(26-8-27-14)5-9(12)6-15-16(25)24(17(23)29-15)10-1-3-11(4-2-10)28-18(20,21)22/h1-7,23H,8H2/b15-6-,23-17? INCHIAUX=OANOOHBHIQYVIB-QQEYPCJJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122011 SCANS=19576 77.969803 2402.0 79.05471 2661.0 82.392113 2389.0 92.369377 3428.0 93.069656 5693.0 104.274353 3139.0 107.085617 3359.0 121.064774 55713.0 124.773201 2504.0 133.064178 4493.0 135.117035 30257.0 136.120117 6346.0 161.096313 20399.0 217.157013 5399.0 218.162216 6187.0 219.167999 3083.0 233.153946 5006.0 320.211487 3196.0 321.215302 4846.0 322.507385 3235.0 342.191559 22661.0 343.195038 26228.0 445.241882 32465.0 463.253296 3555.0 491.246826 17644.0 508.255157 11385.0 508.938873 281908.0 509.25824 141603.0 526.952087 6449.0 549.965515 30640.0 694.648865 2772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122012 PEPMASS=341.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-(tert-butyl)-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[3,2-d]pyrazole- 5-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)ccc1O INCHI=InChI=1S/C18H20N4O3/c1-18(2,3)15-14-13(9-5-6-11(23)12(7-9)24-4)10(8-19)16(20)25-17(14)22-21-15/h5-7,13,23H,20H2,1-4H3,(H,21,22) INCHIAUX=KWNGCDRVFPCQSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122012 SCANS=19577 57.070339 419864.0 70.029114 3357.0 71.977798 3015.0 73.939377 3579.0 79.05439 3428.0 80.049538 3197.0 81.070053 4127.0 82.065247 6159.0 85.039909 13347.0 96.080467 4370.0 97.039619 50727.0 99.091629 13975.0 103.054161 3890.0 106.065437 3237.0 109.028214 6492.0 110.035301 5290.0 110.047546 4603.0 116.049057 11138.0 121.064613 4099.0 123.043983 95819.0 123.054047 5554.0 123.091652 4482.0 124.05172 59749.0 126.090637 4927.0 131.060211 6911.0 132.044815 4909.0 133.051712 5477.0 134.059708 4885.0 135.030838 7036.0 136.050171 7511.0 137.059723 12007.0 137.070969 3066.0 138.078079 3005.0 139.086914 3619.0 141.102478 29486.0 144.044128 29866.0 146.059113 4218.0 147.055084 6944.0 149.059494 4665.0 150.054871 35017.0 151.086838 38053.0 152.070816 7514.0 153.102097 16530.0 159.05542 35122.0 161.046432 67604.0 162.067276 12274.0 166.097092 25642.0 170.023361 28280.0 174.05484 18277.0 176.057281 14957.0 176.070816 15865.0 177.040421 5351.0 177.054749 7150.0 186.041534 49145.0 187.049194 70829.0 191.08194 25476.0 192.065292 88989.0 192.112564 25436.0 198.090744 7282.0 200.071915 3623.0 201.064621 60779.0 202.049881 33377.0 202.084488 54304.0 203.044693 20386.0 204.051498 82718.0 213.064407 6732.0 214.074478 4500.0 215.117523 18258.0 216.065231 16408.0 216.10231 15437.0 217.108337 325993.0 218.11145 4396.0 219.076157 1019662.0 225.079041 3718.0 226.085281 22893.0 228.064163 16568.0 228.0905 16803.0 228.102036 12976.0 229.097488 35962.0 230.067398 13571.0 232.120499 15695.0 233.091766 20878.0 236.045029 3460.0 240.101715 11949.0 242.079697 6444.0 242.118073 7070.0 243.062973 22760.0 243.088028 48216.0 243.11261 120256.0 244.096008 12431.0 245.091705 310252.0 245.12175 9815.0 247.144043 6308.0 256.108093 5591.0 258.08609 25264.0 258.112427 192562.0 259.10733 111911.0 259.13974 7529.0 260.115173 179934.0 261.121643 11661.0 271.130768 11987.0 275.138458 2591733.0 276.146179 69704.0 284.100189 4113.0 286.117859 15899.0 294.085754 3970.0 299.125214 12480.0 301.143036 6267.0 314.149902 60972.0 323.14859 3779.0 324.133789 5587.0 326.139313 4224.0 341.160126 2335063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122013 PEPMASS=339.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-(tert-butyl)-4-(4-hydroxy-3-methoxyphenyl)-4H-pyrano[3,2-d]pyrazole- 5-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)ccc1O INCHI=InChI=1S/C18H20N4O3/c1-18(2,3)15-14-13(9-5-6-11(23)12(7-9)24-4)10(8-19)16(20)25-17(14)22-21-15/h5-7,13,23H,20H2,1-4H3,(H,21,22) INCHIAUX=KWNGCDRVFPCQSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122013 SCANS=19578 52.777382 2479.0 54.858871 2738.0 55.779301 2412.0 56.668331 2675.0 60.336231 2159.0 65.014168 74941.0 66.739388 2763.0 69.019623 2238.0 104.27993 2892.0 106.96489 1996.0 109.029358 4107.0 111.008797 4460.0 116.02565 3913.0 124.016228 5002.0 151.133835 2585.0 159.031082 4141.0 185.035721 23715.0 187.076187 13172.0 188.083191 16363.0 197.035797 5494.0 198.042648 5520.0 199.0625 20748.0 202.10051 3904.0 213.078293 10907.0 215.094131 208942.0 224.047318 4153.0 226.189255 2815.0 229.101318 2937.0 240.042709 3017.0 243.079391 3722.0 253.099335 2811.0 257.092987 3284.0 258.101532 27139.0 259.109039 83534.0 273.125305 5495.0 280.108734 10594.0 296.105682 4236.0 296.141418 4111.0 297.112244 12113.0 323.114014 21914.0 324.123718 89671.0 339.14679 719721.0 353.538055 2669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122014 PEPMASS=350.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-bromo-4-methylphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(C)cc2Br)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-4-6-13(12(17)8-10)18-16(19)11-5-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=QZPRUZHYBANQFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122014 SCANS=19579 53.03907 37172.0 55.01815 2637.0 65.038887 10551.0 66.046654 16981.0 68.997452 10344.0 69.03376 4181.0 77.038612 10998.0 78.04686 2948.0 79.054482 86772.0 81.033669 5452.0 81.069977 16969.0 91.054382 2895.0 92.367104 2996.0 94.041283 42155.0 95.049026 17119.0 95.175789 3054.0 96.056587 2881.0 98.036186 5249.0 104.0495 11618.0 105.044777 5272.0 105.057426 34222.0 107.012878 2994.0 107.048889 21508.0 108.056396 3644.0 109.028473 58934.0 109.064751 39675.0 111.007538 10770.0 121.027863 4412.0 122.036163 58003.0 124.051903 367509.0 126.031067 29899.0 139.075302 231376.0 141.054565 4636.0 154.025879 4088.0 155.070297 47885.0 156.96489 5823.0 157.956238 3628.0 165.05455 1002394.0 183.975525 186494.0 183.994766 4066.0 211.970139 18469.0 294.321777 2869.0 350.038116 506294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122015 PEPMASS=372.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-bromo-4-methylphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(C)cc2Br)cc1OC INCHI=InChI=1S/C16H16BrNO3/c1-10-4-6-13(12(17)8-10)18-16(19)11-5-7-14(20-2)15(9-11)21-3/h4-9H,1-3H3,(H,18,19) INCHIAUX=QZPRUZHYBANQFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122015 SCANS=19580 52.420181 1962.0 56.184711 2124.0 80.171967 2554.0 92.358788 2412.0 112.895737 2538.0 224.813095 2671.0 372.020142 65246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122016 PEPMASS=343.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-chloro-4-methyl-6-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc3c(C)cc(=O)oc3cc2Cl)cc1 INCHI=InChI=1S/C19H15ClO4/c1-11-3-5-13(6-4-11)16(21)10-23-18-8-14-12(2)7-19(22)24-17(14)9-15(18)20/h3-9H,10H2,1-2H3 INCHIAUX=KLMHYCKSMUAZFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122016 SCANS=19581 53.039021 3908.0 56.956299 3102.0 65.039093 18601.0 67.054817 3260.0 79.05455 51768.0 89.038597 20934.0 91.054359 73557.0 92.062286 42092.0 92.372871 4174.0 93.033661 15609.0 103.054222 73918.0 104.062508 4220.0 104.2798 4285.0 105.069939 625699.0 106.077553 3137.0 115.054482 17605.0 116.0625 4406.0 117.033783 15909.0 117.069794 6690.0 118.041588 5859.0 119.049187 314156.0 120.057289 3958.0 125.015083 53056.0 127.031021 5876.0 131.048843 24597.0 132.056976 70869.0 133.064697 15263.0 134.072464 43068.0 135.044159 7492.0 137.015671 4309.0 139.030823 5530.0 145.028702 6120.0 147.044067 46751.0 148.051575 27971.0 153.010193 54927.0 153.069656 3796.0 154.017776 36428.0 155.02562 68553.0 159.044113 5624.0 163.038895 39222.0 165.069809 12126.0 166.077454 3283.0 167.086288 6473.0 175.03894 44175.0 179.084885 4016.0 180.093979 18394.0 181.005051 421037.0 181.100906 5171.0 182.012848 886220.0 183.020782 12858.0 187.039047 19181.0 190.078568 3657.0 191.034058 19058.0 191.086349 4431.0 192.041779 5020.0 192.093628 20020.0 195.020691 15932.0 195.117035 16498.0 196.027603 3166.0 196.203888 3686.0 203.084335 4116.0 205.06459 4096.0 205.101929 21594.0 208.088135 32274.0 208.999969 65268.0 210.007751 413158.0 211.015564 357925.0 218.071884 3175.0 219.080948 16809.0 220.088593 4177.0 220.263885 3453.0 221.060013 12486.0 223.015472 71532.0 223.11232 20237.0 226.003174 17286.0 233.096146 13769.0 235.075638 7372.0 235.112228 15138.0 236.082916 5775.0 249.170609 2892.0 251.106216 31060.0 261.090729 11787.0 263.071075 6332.0 264.077545 74237.0 278.094177 21157.0 279.10141 6903.0 289.08551 6700.0 290.094208 5018.0 307.064972 5609.0 307.096008 391188.0 343.072876 2178833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122017 PEPMASS=341.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-chloro-4-methyl-6-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc3c(C)cc(=O)oc3cc2Cl)cc1 INCHI=InChI=1S/C19H15ClO4/c1-11-3-5-13(6-4-11)16(21)10-23-18-8-14-12(2)7-19(22)24-17(14)9-15(18)20/h3-9H,10H2,1-2H3 INCHIAUX=KLMHYCKSMUAZFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122017 SCANS=19582 66.332626 2112.0 66.768837 2465.0 85.62323 3029.0 88.412277 2103.0 92.995796 24780.0 117.034767 3360.0 129.10817 2416.0 133.377243 2461.0 154.992737 5909.0 180.990082 5701.0 192.990021 5355.0 204.988693 24861.0 207.992661 3850.0 221.096939 4052.0 222.008377 3795.0 224.189667 2724.0 230.986877 4352.0 231.082733 23584.0 242.985519 17608.0 249.091293 11787.0 251.080963 2808.0 254.986237 84737.0 259.076691 61320.0 267.058838 52111.0 270.983459 3112.0 277.086945 48019.0 281.037842 18921.0 287.070984 15300.0 292.982544 4025.0 295.053375 3833.0 305.082275 20469.0 320.9776 64477.0 323.047913 172483.0 326.037384 3645.0 340.986755 64426.0 341.05838 320893.0 417.233673 2662.0 460.117981 2846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122018 PEPMASS=377.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-chloro-4-methyl-6-[2-(4-methylphenyl)-2-oxoethoxy]chromen-2-one CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)COc2cc3c(C)cc(=O)oc3cc2Cl)cc1 INCHI=InChI=1S/C19H15ClO4/c1-11-3-5-13(6-4-11)16(21)10-23-18-8-14-12(2)7-19(22)24-17(14)9-15(18)20/h3-9H,10H2,1-2H3 INCHIAUX=KLMHYCKSMUAZFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122018 SCANS=19583 66.752228 2209.0 68.99527 4014.0 71.713661 2140.0 73.963547 2876.0 92.99556 12189.0 99.926041 2554.0 104.954117 3979.0 118.665092 2271.0 130.992294 5727.0 137.182526 2170.0 154.992264 2539.0 192.988998 2424.0 220.983475 9268.0 240.988617 2371.0 242.985764 10057.0 266.983795 3057.0 268.984741 3263.0 290.984406 4451.0 292.983124 28772.0 328.986938 2887.0 336.981689 2306.0 356.979553 14294.0 376.985443 23558.0 520.562134 2358.0 653.614075 2354.0 691.230835 2350.0 751.377686 2248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122019 PEPMASS=386.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3-dihydroquinazolin e-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n(C)c1=O INCHI=InChI=1S/C19H19N3O4S/c1-20-17-8-7-15(11-16(17)18(23)21(2)19(20)24)27(25,26)22-10-9-13-5-3-4-6-14(13)12-22/h3-8,11H,9-10,12H2,1-2H3 INCHIAUX=LBZZEFPVHPIWCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122019 SCANS=19584 54.125839 2796.0 65.039253 3200.0 67.067841 2651.0 73.971321 3162.0 74.733162 3124.0 79.054291 11394.0 82.418243 3914.0 92.049622 17189.0 92.39978 3478.0 103.054207 3994.0 104.049423 4026.0 104.061974 12261.0 105.069908 118180.0 106.064827 4385.0 115.054199 15699.0 117.057358 25015.0 120.044418 95215.0 121.856796 3516.0 130.054779 5929.0 130.065109 107513.0 132.080795 1814496.0 133.075882 43802.0 133.088409 24563.0 134.059708 18200.0 135.026001 5198.0 146.047287 5916.0 146.059616 17391.0 148.039246 474210.0 149.005264 4004.0 151.50647 3501.0 161.070923 1176080.0 189.06575 966088.0 203.08136 84035.0 205.060715 677709.0 207.076416 288046.0 207.093414 5995.0 207.098923 7750.0 208.112015 5782.0 222.062881 4312.0 230.092361 6663.0 253.027512 589625.0 286.521851 3801.0 322.075562 26584.0 357.09021 32878.0 386.116425 1380683.0 518.997131 3105.0 632.439209 3394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122020 PEPMASS=408.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,3-dimethyl-6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3-dihydroquinazolin e-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n(C)c1=O INCHI=InChI=1S/C19H19N3O4S/c1-20-17-8-7-15(11-16(17)18(23)21(2)19(20)24)27(25,26)22-10-9-13-5-3-4-6-14(13)12-22/h3-8,11H,9-10,12H2,1-2H3 INCHIAUX=LBZZEFPVHPIWCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122020 SCANS=19585 56.96516 2815.0 57.344608 2561.0 66.76355 3161.0 71.158432 2164.0 80.947983 3347.0 86.439857 2319.0 92.402847 2572.0 118.688133 2432.0 123.044708 2420.0 134.036102 19700.0 156.079407 2455.0 159.114349 2762.0 166.114029 2795.0 175.03891 2751.0 179.033752 32868.0 189.992371 3118.0 196.796204 2816.0 205.049667 6127.0 208.004013 6018.0 209.061218 6863.0 267.064209 33982.0 268.068939 9486.0 281.045349 3186.0 281.96933 3063.0 283.060181 2620.0 284.031006 10516.0 295.059906 49897.0 296.062836 11502.0 311.054352 14045.0 312.062683 31130.0 313.065643 4906.0 325.067902 3509.0 327.085876 131969.0 328.088745 36248.0 344.090546 3047.0 344.136536 77412.0 346.059326 101111.0 346.561493 76215.0 355.063843 54384.0 355.565826 40687.0 356.070374 3582.0 364.069702 4675.0 366.571838 40591.0 367.075104 33086.0 367.579559 3047.0 368.019501 3154.0 383.044098 9582.0 385.023132 41613.0 386.029846 68633.0 387.036469 20513.0 388.036774 3574.0 401.053558 32034.0 402.056427 3456.0 403.033875 20962.0 404.040527 61978.0 405.044403 17869.0 408.098206 196882.0 409.045532 12214.0 424.067902 4135.0 426.111694 9962.0 427.05542 4302.0 449.12326 15195.0 488.504425 2692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122021 PEPMASS=498.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C25H24BrNO5/c1-13-21(25(30)32-3)22(16-9-17(26)24(29)20(12-16)31-2)23-18(27-13)10-15(11-19(23)28)14-7-5-4-6-8-14/h4-9,12,15,22,27,29H,10-11H2,1-3H3 INCHIAUX=NDBXXDZBQSWCQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122021 SCANS=19586 50.862431 3446.0 52.45282 3508.0 59.993359 4131.0 65.294777 3428.0 65.358841 3646.0 71.871429 4036.0 91.054314 52937.0 95.049133 5056.0 103.054207 15744.0 104.049294 26028.0 105.033539 7914.0 105.06945 4292.0 106.065201 8057.0 108.080482 14589.0 130.064926 48248.0 131.048645 28935.0 131.0728 90990.0 131.082764 6764.0 132.044174 164740.0 132.05481 7197.0 133.052841 3809.0 134.059738 35290.0 136.03949 20966.0 136.075531 18693.0 145.05217 13242.0 146.059723 5732.0 146.096039 37650.0 149.046967 784241.0 154.04953 37113.0 158.059784 220830.0 158.074051 8817.0 160.039093 966973.0 164.070358 1417433.0 165.069656 6512.0 167.085251 9171.0 174.091293 24649.0 175.062073 4003.0 177.0784 8300.0 178.077011 4361.0 181.064468 19957.0 182.081711 15981.0 186.054642 302230.0 188.071182 4837.0 190.085953 182099.0 191.085846 8741.0 192.065186 2732357.0 193.08815 32555.0 194.096939 30056.0 205.073151 113061.0 207.103241 6408.0 208.111923 17848.0 212.070145 5098.0 214.426376 4314.0 218.080261 449751.0 219.080429 5868.0 219.103012 6947.0 221.08374 38934.0 222.091507 15319.0 235.100235 5623.0 236.10675 712775.0 237.116425 16558.0 240.065903 8861.0 246.090958 17592.0 247.074753 25682.0 247.103378 4109.0 252.101196 18945.0 254.116867 31527.0 264.101349 712990.0 266.117615 15192.0 268.13327 5641.0 269.105072 5422.0 278.117096 66957.0 281.10379 6067.0 294.813324 6982.0 296.127502 8024051.0 297.450562 5391.0 372.124176 5272.0 422.039429 5721.0 466.065796 35832.0 496.105164 4476.0 498.076538 7414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122022 PEPMASS=496.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C25H24BrNO5/c1-13-21(25(30)32-3)22(16-9-17(26)24(29)20(12-16)31-2)23-18(27-13)10-15(11-19(23)28)14-7-5-4-6-8-14/h4-9,12,15,22,27,29H,10-11H2,1-3H3 INCHIAUX=NDBXXDZBQSWCQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122022 SCANS=19587 65.683456 3096.0 66.75515 4090.0 78.918457 4356122.0 82.416603 3280.0 89.524513 3129.0 104.306473 4445.0 106.029198 6729.0 134.704971 3570.0 144.044983 7901.0 146.024719 4883.0 147.032227 5545.0 149.048218 15300.0 158.060837 5673.0 164.071701 35893.0 181.036835 6082.0 185.931808 1150379.0 200.955292 349099.0 206.096146 6385.0 210.054184 3339.0 210.090866 3918.0 216.065994 64893.0 216.087479 5239.0 218.096481 23987.0 220.076202 100573.0 224.107483 37564.0 225.078918 17555.0 234.092072 124293.0 236.106995 45344.0 238.049988 5984.0 238.086914 17849.0 250.085785 6979.0 255.088669 3970.0 262.088531 18138.0 264.066528 25366.0 264.097229 3416.0 266.120148 4302.0 270.094391 4246.0 279.089478 60164.0 286.123077 5217.0 291.881927 4353.0 292.096375 5175.0 294.113281 309207.0 312.104187 6681.0 340.098572 14891.0 341.106079 23416.0 362.144928 3381.0 369.103027 4103.0 390.112518 3783.0 420.023621 3725.0 434.001099 16127.0 464.049469 22569.0 496.076508 2028971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122023 PEPMASS=520.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C25H24BrNO5/c1-13-21(25(30)32-3)22(16-9-17(26)24(29)20(12-16)31-2)23-18(27-13)10-15(11-19(23)28)14-7-5-4-6-8-14/h4-9,12,15,22,27,29H,10-11H2,1-3H3 INCHIAUX=NDBXXDZBQSWCQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122023 SCANS=19588 80.658096 2961.0 84.003479 3050.0 117.771912 2896.0 120.878143 6725.0 159.817337 2713.0 208.492325 3106.0 213.865387 3260.0 254.628174 3166.0 296.130676 10562.0 297.131653 6941.0 520.072388 3344982.0 538.080017 4271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122024 PEPMASS=542.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C25H24BrNO5/c1-13-21(25(30)32-3)22(16-9-17(26)24(29)20(12-16)31-2)23-18(27-13)10-15(11-19(23)28)14-7-5-4-6-8-14/h4-9,12,15,22,27,29H,10-11H2,1-3H3 INCHIAUX=NDBXXDZBQSWCQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122024 SCANS=19589 61.592072 2796.0 78.918549 61011.0 92.396797 3919.0 102.288193 2928.0 135.175735 2614.0 185.932098 11535.0 252.511673 2662.0 280.925476 2660.0 445.989105 2897.0 496.076599 33483.0 554.51416 3008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122025 PEPMASS=355.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-propyl-4H-pyrano[2,3-c]p yrazole-5-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2 INCHI=InChI=1S/C18H18N4O4/c1-3-4-11-15-14(10(7-19)17(20)26-18(15)22-21-11)9-5-12(23-2)16-13(6-9)24-8-25-16/h5-6,14H,3-4,8,20H2,1-2H3,(H,21,22) INCHIAUX=MNRUUGQWUOEDSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122025 SCANS=19590 52.488079 3137.0 53.038921 3029.0 55.912121 3052.0 65.393448 2529.0 67.054352 12937.0 68.049583 13848.0 70.064934 3965.0 70.734238 3238.0 79.028976 4874.0 79.054321 3965.0 80.049637 5581.0 81.044479 2859.0 82.065521 26530.0 85.039742 4848.0 85.076042 20245.0 91.054123 14159.0 92.049049 18212.0 94.064789 12770.0 95.048843 5324.0 97.039436 16597.0 103.053757 3674.0 106.03923 4823.0 107.048752 13997.0 109.076019 44639.0 110.03537 3576.0 110.059174 5195.0 111.055122 6200.0 112.075378 6917.0 116.049103 5359.0 118.064461 7269.0 119.048531 5210.0 120.04483 3253.0 120.055077 5027.0 121.064407 11593.0 123.042953 5099.0 127.086258 24738.0 134.060181 3734.0 135.055237 3486.0 136.05069 11829.0 137.059204 6406.0 137.070831 160259.0 139.086334 20821.0 143.060318 2919.0 144.043961 14294.0 144.079498 3260.0 146.059998 37547.0 147.043747 6546.0 147.066193 4666.0 149.058807 3730.0 151.038696 59355.0 152.046066 17633.0 152.080368 3667.0 153.054306 6437.0 154.065094 3440.0 158.047256 23970.0 161.0457 44205.0 161.05864 6769.0 161.071152 5802.0 162.054382 11036.0 165.054276 40944.0 171.055191 6942.0 172.038528 6533.0 173.059418 13222.0 174.054398 53232.0 175.038666 14318.0 175.061218 14006.0 175.087082 21398.0 177.055664 4075.0 178.049469 19579.0 178.097382 21397.0 179.070114 53245.0 184.075851 4680.0 186.040955 6405.0 187.049515 12391.0 187.074585 3554.0 188.056992 4168.0 189.041092 5465.0 189.065796 28695.0 190.062424 15449.0 199.086502 4119.0 200.013916 3204.0 200.033783 13555.0 200.071182 4480.0 200.093582 3730.0 201.065018 15028.0 202.034271 7610.0 202.071487 5250.0 203.070404 22757.0 203.092331 186052.0 204.062851 4361.0 204.079666 4911.0 205.051453 31212.0 206.044403 2934.0 212.070328 5513.0 214.03627 93418.0 214.0858 19164.0 215.022995 2844.0 215.044556 19237.0 216.08934 16314.0 217.060898 5182.0 218.868958 7062.0 220.06073 28142.0 224.069962 4448.0 227.057648 4194.0 228.065918 4501.0 229.060059 184426.0 230.043793 10815.0 230.067307 6046.0 231.075256 4249.0 231.113083 51620.0 232.046539 28980.0 232.108978 13779.0 242.047195 4847.0 242.080353 72632.0 244.061066 25791.0 244.095352 12432.0 245.055542 17969.0 246.063217 36880.0 246.111755 12617.0 247.070892 172454.0 254.080627 3351.0 256.062042 4482.0 256.106995 3975.0 257.067444 77203.0 257.091827 11520.0 259.07132 27809.0 259.107086 37817.0 261.089142 3167.0 261.122467 4016.0 269.055725 15125.0 271.05838 5940.0 272.091248 148697.0 273.085571 15014.0 274.093353 27907.0 275.101501 5027.0 283.106293 4730.0 286.081604 5388.0 288.097168 4081.0 289.117706 1315155.0 290.125427 51100.0 296.065125 3318.0 298.081268 12483.0 298.116272 3564.0 300.097504 13905.0 308.06601 3425.0 308.899261 4158.0 313.105621 44901.0 315.120514 18407.0 328.128448 198244.0 338.113342 36185.0 355.139435 1110475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122026 PEPMASS=353.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-propyl-4H-pyrano[2,3-c]p yrazole-5-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2 INCHI=InChI=1S/C18H18N4O4/c1-3-4-11-15-14(10(7-19)17(20)26-18(15)22-21-11)9-5-12(23-2)16-13(6-9)24-8-25-16/h5-6,14H,3-4,8,20H2,1-2H3,(H,21,22) INCHIAUX=MNRUUGQWUOEDSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122026 SCANS=19591 55.53368 2222.0 65.01413 179188.0 68.995323 4608.0 73.44413 2432.0 82.894386 2376.0 87.925301 4952.0 89.01442 24704.0 91.624786 2247.0 102.948807 9970.0 103.920242 3982.0 104.299698 2895.0 108.021523 11824.0 111.006416 16909.0 116.025673 2724.0 118.066879 3175.0 118.671082 3373.0 119.280899 2381.0 120.962181 3513.0 121.029694 11006.0 134.024292 2363.0 135.056671 10641.0 136.016861 5925.0 145.028793 4953.0 145.040848 4500.0 145.077499 3674.0 146.938324 4043.0 148.958069 3814.0 157.041138 22046.0 157.053177 2806.0 159.031799 9047.0 159.045151 2708.0 172.039017 9924.0 174.067688 17812.0 184.027237 3875.0 185.018845 2438.0 185.032944 17977.0 199.062881 3114.0 201.078262 94915.0 212.022278 2443.0 213.030823 2444.0 215.487595 3022.0 245.094147 12713.0 266.093689 3907.0 271.071594 3458.0 281.101257 3758.0 293.069122 11708.0 296.546082 2569.0 309.100159 43906.0 310.107513 4744.0 323.07843 9815.0 337.095154 13221.0 338.102966 4806.0 353.125763 622025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122027 PEPMASS=377.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))-3-propyl-4H-pyrano[2,3-c]p yrazole-5-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)=C(N)O2 INCHI=InChI=1S/C18H18N4O4/c1-3-4-11-15-14(10(7-19)17(20)26-18(15)22-21-11)9-5-12(23-2)16-13(6-9)24-8-25-16/h5-6,14H,3-4,8,20H2,1-2H3,(H,21,22) INCHIAUX=MNRUUGQWUOEDSO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122027 SCANS=19592 51.299099 2343.0 93.250839 2193.0 118.774139 2267.0 138.235901 2096.0 196.338348 2301.0 222.183105 2531.0 273.286469 2473.0 377.121002 115314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122028 PEPMASS=357.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-oxo(3-1,3,4-trihydroquinolyl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2Cc3ccccc3N=C2O)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O5/c1-24-15-9-12(10-16(25-2)17(15)26-3)18(22)21-14-8-11-6-4-5-7-13(11)20-19(14)23/h4-7,9-10,14H,8H2,1-3H3,(H,20,23)(H,21,22) INCHIAUX=NVAIOQJJPUKURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122028 SCANS=19593 51.02343 7134.0 53.039089 73445.0 55.018341 4390.0 55.054871 3572.0 61.016071 2941.0 65.038971 64866.0 66.046806 18350.0 67.018341 7128.0 67.054626 32961.0 68.026093 11888.0 68.997437 13116.0 69.033836 20416.0 71.049507 14069.0 72.32135 3435.0 75.04451 32788.0 77.039017 12184.0 78.046753 13328.0 79.054527 417319.0 80.062111 4277.0 81.033752 268071.0 81.070137 221275.0 82.041786 5106.0 83.049423 20586.0 85.028572 14024.0 91.054352 19658.0 92.025719 7260.0 93.033447 34047.0 94.041542 65363.0 95.049217 88194.0 96.057007 192132.0 97.028397 7892.0 97.064507 4860.0 98.035767 3567.0 99.044121 8126.0 100.51844 3372.0 104.292397 3138.0 105.033791 7841.0 105.044113 4402.0 106.040878 6396.0 107.012741 6682.0 107.049072 33893.0 108.057022 60179.0 109.028503 54735.0 109.064796 296024.0 111.044052 7802.0 111.080399 83343.0 113.023247 61162.0 113.059486 68738.0 121.028358 49744.0 122.036163 250336.0 123.043953 20838.0 124.05188 462032.0 125.059799 7921.0 126.031021 4280.0 127.039131 12933.0 128.046829 93714.0 135.043884 14623.0 137.023239 99441.0 139.075302 677772.0 141.018219 99783.0 141.054688 7737.0 143.070663 28939.0 146.059875 25171.0 151.038666 89591.0 152.046707 946286.0 155.033371 6328.0 156.04158 176738.0 162.03241 4876.0 165.054337 6890.0 166.025513 5200.0 167.034485 6459.0 167.070587 15418.0 170.056549 6790.0 171.064209 5794.0 180.041245 13081.0 184.036621 76690.0 185.081055 68702.0 188.881836 3425.0 194.362793 6798.0 195.065079 7024776.0 195.77095 9368.0 195.788773 3794.0 235.233063 3465.0 256.563751 4157.0 318.1604 3891.0 339.133209 6977.0 357.143158 63812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122029 PEPMASS=379.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-oxo(3-1,3,4-trihydroquinolyl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2Cc3ccccc3N=C2O)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O5/c1-24-15-9-12(10-16(25-2)17(15)26-3)18(22)21-14-8-11-6-4-5-7-13(11)20-19(14)23/h4-7,9-10,14H,8H2,1-3H3,(H,20,23)(H,21,22) INCHIAUX=NVAIOQJJPUKURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122029 SCANS=19594 53.392441 2540.0 56.720261 2402.0 60.504162 2791.0 97.884354 2784.0 146.059998 4701.0 150.939011 2584.0 152.046844 2617.0 157.993134 2944.0 163.496399 3021.0 195.064209 6341.0 211.329605 2634.0 214.451035 3441.0 223.027573 3150.0 241.04097 3552.0 265.556366 2868.0 297.596375 4796.0 345.264954 2844.0 364.106049 4270.0 379.126099 3917423.0 389.33075 2819.0 397.132233 4481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122030 PEPMASS=355.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-oxo(3-1,3,4-trihydroquinolyl))(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC2Cc3ccccc3N=C2O)cc(OC)c1OC INCHI=InChI=1S/C19H20N2O5/c1-24-15-9-12(10-16(25-2)17(15)26-3)18(22)21-14-8-11-6-4-5-7-13(11)20-19(14)23/h4-7,9-10,14H,8H2,1-3H3,(H,20,23)(H,21,22) INCHIAUX=NVAIOQJJPUKURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122030 SCANS=19595 50.99477 2158.0 55.962151 2209.0 66.759193 2567.0 73.319908 2154.0 102.03479 54379.0 109.029579 2385.0 111.967857 2324.0 116.050423 2620.0 118.681053 3009.0 125.02549 3054.0 132.045639 13366.0 137.024277 12880.0 137.995499 3692.0 138.031982 2193.0 141.018387 2143.0 144.045303 99075.0 146.025421 4745.0 153.019257 16398.0 154.992401 2498.0 158.046951 2089.0 159.056519 16195.0 163.029022 2323.0 191.023666 2391.0 204.988678 4199.0 270.981445 2938.0 310.05957 2682.0 325.083282 10001.0 354.984894 3298.0 355.129578 200963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122031 PEPMASS=474.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(morpholin-4-ylsulfonyl)-3-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)- 3-hydrobenzothiazol-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1 INCHI=InChI=1S/C22H23N3O5S2/c26-21(23-8-7-16-3-1-2-4-17(16)14-23)15-25-19-6-5-18(13-20(19)31-22(25)27)32(28,29)24-9-11-30-12-10-24/h1-6,13H,7-12,14-15H2 INCHIAUX=HCZLOYHDOHRKAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122031 SCANS=19596 50.833328 3252.0 56.049938 37729.0 57.0578 27674.0 58.06559 34439.0 68.04982 3521.0 70.065353 13909.0 72.307747 3151.0 82.995102 53426.0 84.002731 5016.0 84.044617 4567.0 86.060204 656590.0 87.068024 46842.0 93.847633 3385.0 105.06974 69265.0 109.010887 6770.0 110.005539 23691.0 110.989563 17703.0 111.013397 6093.0 115.054192 7270.0 117.069771 72956.0 119.072983 13211.0 123.733727 3266.0 126.897507 3277.0 130.065659 11566.0 131.073624 6907.0 132.080688 251307.0 134.005661 51598.0 134.096329 1639378.0 135.014893 17605.0 136.021439 294027.0 138.000992 6516.0 145.088593 47752.0 150.000458 16823.0 151.008575 104388.0 152.016312 351527.0 154.873993 3239.0 157.93454 4245.0 160.075516 15199.0 162.011703 69889.0 163.445053 3350.0 167.003387 1109645.0 174.092148 4969.0 176.039963 5179.0 177.048508 5128.0 180.010956 21539.0 181.880569 3200.0 181.973206 6621.0 197.967697 127602.0 199.98317 175785.0 221.073502 44701.0 285.035675 1646217.0 313.030396 886063.0 326.058594 6551.0 341.025452 691788.0 354.060059 22747.0 387.045105 78558.0 459.270447 4035.0 474.114258 255181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122032 PEPMASS=518.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(morpholin-4-ylsulfonyl)-3-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)- 3-hydrobenzothiazol-2-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1 INCHI=InChI=1S/C22H23N3O5S2/c26-21(23-8-7-16-3-1-2-4-17(16)14-23)15-25-19-6-5-18(13-20(19)31-22(25)27)32(28,29)24-9-11-30-12-10-24/h1-6,13H,7-12,14-15H2 INCHIAUX=HCZLOYHDOHRKAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122032 SCANS=19597 71.395973 2314.0 87.385529 2447.0 92.377182 3806.0 134.987625 2483.0 155.71759 2603.0 157.972488 2615.0 190.275894 2749.0 452.761108 2830.0 472.10434 10250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122033 PEPMASS=496.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(morpholin-4-ylsulfonyl)-3-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)- 3-hydrobenzothiazol-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1 INCHI=InChI=1S/C22H23N3O5S2/c26-21(23-8-7-16-3-1-2-4-17(16)14-23)15-25-19-6-5-18(13-20(19)31-22(25)27)32(28,29)24-9-11-30-12-10-24/h1-6,13H,7-12,14-15H2 INCHIAUX=HCZLOYHDOHRKAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122033 SCANS=19598 60.053768 2693.0 60.524891 2267.0 60.5942 2996.0 62.759491 2698.0 65.930313 2583.0 73.939117 3338.0 79.634911 2453.0 92.362587 3845.0 139.331451 2550.0 166.086365 2722.0 210.9785 2574.0 346.074066 2790.0 352.907166 3035.0 496.09668 1284533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122034 PEPMASS=508.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(morpholin-4-ylsulfonyl)-3-(2-oxo-2-(2-1,2,3,4-tetrahydroisoquinolyl)ethyl)- 3-hydrobenzothiazol-2-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1 INCHI=InChI=1S/C22H23N3O5S2/c26-21(23-8-7-16-3-1-2-4-17(16)14-23)15-25-19-6-5-18(13-20(19)31-22(25)27)32(28,29)24-9-11-30-12-10-24/h1-6,13H,7-12,14-15H2 INCHIAUX=HCZLOYHDOHRKAF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122034 SCANS=19599 58.775799 2572.0 73.948967 2936.0 82.395653 2928.0 92.491318 2308.0 95.504211 2504.0 127.94886 2709.0 133.694687 2838.0 136.198624 2820.0 163.628555 2290.0 191.966782 2681.0 235.925262 3187.0 243.812668 2641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122035 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122035 SCANS=19600 65.786781 2834.0 67.148514 2634.0 72.99279 75007.0 73.963737 3120.0 81.034279 3592.0 92.39006 4151.0 93.03421 5162.0 95.922913 2703.0 99.081551 9138.0 101.060753 13900.0 106.042374 12481.0 107.050148 29696.0 107.923088 2553.0 109.065727 64029.0 119.086517 13027.0 121.029427 117862.0 134.037445 4479.0 134.936691 2713.0 135.04483 26480.0 135.117828 23319.0 136.052887 4618.0 136.226227 2891.0 138.032059 3015.0 153.018555 3291.0 163.112946 1578460.0 165.092087 3365.0 165.128342 50452.0 166.028244 2339.0 175.112427 23408.0 177.091446 2753.0 191.108414 12392.0 193.123444 157271.0 207.102707 12374.0 209.118515 11060.0 210.904663 33438.0 219.102554 15708.0 237.113327 50598.0 238.901428 10623.0 247.800125 2782.0 251.09227 58275.0 256.909698 30785.0 263.094116 2710.0 325.092804 48136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122036 PEPMASS=325.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122036 SCANS=19601 52.573521 2244.0 67.520126 2538.0 72.992897 40597.0 75.551567 2334.0 78.054024 2201.0 92.386864 2656.0 99.081398 3484.0 101.060654 4602.0 106.042313 4519.0 107.050293 16564.0 109.065964 29135.0 119.086418 5847.0 121.029427 73275.0 135.045166 18114.0 135.117645 10990.0 136.052628 5362.0 163.112839 875866.0 165.092789 2550.0 165.128082 25364.0 175.112732 13579.0 185.297897 2539.0 191.108902 2788.0 193.123184 82270.0 207.102448 5485.0 210.905151 5333.0 219.103134 10118.0 237.113388 36952.0 251.09227 31544.0 256.911133 13438.0 325.09201 31600.0 325.185913 4730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122037 PEPMASS=361.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122037 SCANS=19602 72.992737 2526.0 73.852707 2429.0 81.034157 2747.0 82.211433 2180.0 99.081558 2493.0 104.293282 2386.0 106.731743 2651.0 109.06591 3544.0 116.717773 2319.0 118.667297 3142.0 121.029541 3096.0 129.738022 2768.0 134.037079 3503.0 150.42569 2351.0 153.018219 2436.0 163.112717 93221.0 191.107742 2716.0 193.123352 3397.0 207.102585 4184.0 219.102341 12243.0 237.113617 21070.0 251.091904 11711.0 325.092407 29687.0 349.525696 2553.0 361.068695 27124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122038 PEPMASS=651.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122038 SCANS=19603 52.763031 2855.0 53.436298 3048.0 57.806412 2858.0 72.99276 18065.0 73.96331 2628.0 92.39225 3211.0 101.060417 2606.0 107.04995 6053.0 109.065483 20720.0 121.029449 35891.0 135.045197 4688.0 137.663681 3141.0 146.960587 21423.0 163.1129 512369.0 165.128326 14660.0 174.956238 31596.0 175.112488 5262.0 182.35437 3062.0 193.124481 27865.0 207.102051 6091.0 217.574615 3398.0 228.047653 3191.0 237.112244 23034.0 242.943802 11439.0 251.092041 61570.0 287.146759 2995.0 310.930664 5273.0 325.093018 111827.0 341.197174 2999.0 378.919189 3173.0 472.844025 3251.0 510.165009 3461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122039 PEPMASS=327.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122039 SCANS=19604 52.109119 2468.0 53.03912 5386.0 54.392399 2309.0 57.070381 159775.0 57.75631 2621.0 59.049671 15238.0 67.05468 3222.0 69.033913 5240.0 69.070412 2478.0 69.562157 2739.0 70.503227 2711.0 74.156754 2644.0 77.093948 2430.0 79.054527 22492.0 81.033684 5991.0 83.085663 13608.0 91.054382 27986.0 93.070053 39454.0 95.049141 2786.0 98.984238 105289.0 104.277046 2834.0 105.069946 42215.0 107.049202 19702.0 107.085457 17429.0 109.02787 3167.0 109.10112 4485.0 111.08049 85386.0 117.069817 15926.0 117.078117 2417.0 118.647179 3071.0 119.048241 2853.0 119.085587 55732.0 121.064651 36203.0 121.101151 19763.0 123.043961 12704.0 123.080849 2593.0 125.023483 3742.0 128.06192 3796.0 129.07019 4885.0 129.091064 11122.0 130.077576 11941.0 131.048676 4574.0 131.085587 14338.0 133.028305 17026.0 133.064789 17810.0 133.101105 80973.0 135.043732 19813.0 135.08049 3255.0 135.116882 58945.0 137.096527 5999.0 142.07811 4229.0 143.085068 29110.0 145.065155 4910.0 145.101166 57760.0 147.080139 19901.0 149.059692 86108.0 149.072495 4497.0 149.095856 5086.0 151.002594 3846.0 151.039337 17676.0 151.075195 3575.0 153.017929 17638.0 155.08577 12847.0 157.10083 3871.0 158.072144 5851.0 159.080231 5786.0 161.022552 3665.0 161.059814 4985.0 161.096313 47782.0 163.03862 4004.0 163.111572 27725.0 167.070923 5204.0 171.080276 28277.0 173.096237 68719.0 174.992111 15693.0 175.075104 12513.0 177.054474 4010.0 177.091019 3581.0 179.033752 5984.0 179.106705 20345.0 183.08107 3407.0 189.091156 50089.0 191.106796 43689.0 193.713074 2850.0 195.064697 3725.0 199.075897 20573.0 201.091812 18968.0 203.106537 2850.0 207.101929 27296.0 209.117874 3434.0 217.085556 22575.0 219.100967 10913.0 220.631668 3050.0 225.039169 20108.0 227.069641 5143.0 235.095963 46139.0 237.111115 14446.0 245.080566 15505.0 247.096893 4142.0 251.055328 15727.0 253.108734 4359.0 263.09137 16786.0 265.106476 17156.0 269.066254 4520.0 269.097168 3641.0 273.075073 12592.0 281.102264 11825.0 283.118042 17330.0 291.08609 22855.0 309.096497 194686.0 327.10556 107088.0 327.141754 121442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122040 PEPMASS=327.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bilobalide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231 INCHI=InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8-,11-,13-,14+,15+/m0/s1 INCHIAUX=MOLPUWBMSBJXER-YDGSQGCISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122040 SCANS=19605 53.039059 5536.0 57.070339 198456.0 59.049622 17039.0 67.05481 3425.0 69.033974 4524.0 69.069672 2910.0 79.054466 34958.0 81.033623 5973.0 83.085678 14762.0 91.054237 28459.0 93.069939 44382.0 94.077423 3715.0 95.048958 4974.0 95.085747 11652.0 98.984131 47152.0 103.053841 3255.0 105.069801 39455.0 107.049156 21631.0 107.085274 11095.0 109.065178 5463.0 109.101097 12376.0 111.080437 106786.0 117.069473 17639.0 118.660316 3600.0 119.085487 61657.0 121.064568 43205.0 121.101143 23611.0 123.043953 16725.0 123.079788 3722.0 125.022972 5713.0 127.700752 2407.0 128.061646 12165.0 129.070145 10553.0 129.090897 14774.0 130.07756 12059.0 131.049286 4719.0 131.085678 27867.0 133.028137 13740.0 133.065063 18147.0 133.101196 103797.0 135.043655 23491.0 135.080688 5431.0 135.116669 71861.0 137.0961 12082.0 141.018585 3544.0 142.077255 5082.0 143.085327 36395.0 145.064514 4161.0 145.101196 82982.0 146.071838 2569.0 147.08046 25040.0 147.11676 2665.0 149.059738 105942.0 149.095871 4932.0 151.001984 3859.0 151.038895 22471.0 151.075348 4846.0 151.111481 4753.0 153.018173 18918.0 155.085678 16950.0 157.064575 5277.0 157.100998 5192.0 158.072418 11474.0 159.080215 5296.0 161.0242 3396.0 161.059509 5829.0 161.095932 65808.0 163.039276 5296.0 163.076538 3609.0 163.111465 33586.0 165.090622 3968.0 167.070023 15268.0 171.08078 30061.0 173.096069 79439.0 174.992142 4837.0 175.074905 20010.0 177.054367 5029.0 177.090958 11941.0 179.033508 11089.0 179.069458 4648.0 179.107071 23312.0 183.080414 4945.0 189.090729 63548.0 191.106461 43412.0 195.064941 3689.0 199.075394 26916.0 201.090942 11944.0 203.070053 3818.0 207.028748 3984.0 207.101257 34738.0 209.11618 5021.0 217.085556 32602.0 219.101013 6232.0 225.039627 21366.0 227.069138 3043.0 235.095871 45982.0 237.111343 14184.0 245.079651 19063.0 247.096329 3310.0 251.05426 27937.0 263.091492 20631.0 265.107391 17315.0 269.065582 3607.0 273.076233 18767.0 281.102814 4295.0 283.116486 22895.0 291.086029 20170.0 309.096497 226636.0 327.105927 117037.0 327.141876 133468.0 327.203888 32139.0 345.118896 3217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122041 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL66966 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ INCHIAUX=DOUMFZQKYFQNTF-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122041 SCANS=19606 63.187538 2830.0 72.992798 266610.0 73.950729 2718.0 81.822601 3047.0 109.029297 5241.0 123.045197 152410.0 132.021744 11779.0 133.029495 380802.0 134.03688 21300.0 135.045166 336947.0 151.039749 12127.0 154.960312 3856.0 157.336151 2928.0 161.024475 1204657.0 179.034973 142852.0 195.274124 2452.0 197.045609 249040.0 359.077606 53602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122042 PEPMASS=181.05 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL66966 CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ INCHIAUX=DOUMFZQKYFQNTF-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122042 SCANS=19607 54.947472 2829.0 56.965191 12890.0 61.011059 11037.0 62.01442 2879.0 63.18187 2806.0 65.038857 13303.0 70.942123 10827.0 71.952179 12142.0 76.088707 3188.0 79.02166 3517.0 79.05452 55894.0 84.959831 794210.0 89.038643 227807.0 89.04493 6019.0 91.054443 33816.0 93.033409 19446.0 95.049171 4793.0 98.975601 4568.0 102.962593 4611.0 102.970078 102785.0 102.977814 4403.0 104.278557 3084.0 107.048988 136488.0 111.043839 59009.0 111.968208 11370.0 116.97184 4580.0 116.98558 4084.0 117.033318 417928.0 118.650818 3769.0 119.049156 14978.0 120.98111 21537.0 125.985863 4815.0 134.978561 14063.0 135.0439 1032043.0 139.038803 61384.0 145.028275 626056.0 152.989075 6679.0 157.010757 14509.0 157.973083 3832.0 158.012985 12774.0 158.059647 4046.0 162.973907 57508.0 163.038773 2745130.0 175.983719 5152.0 180.984024 153977.0 181.049042 27969.0 181.075165 4543.0 186.055252 12751.0 198.994629 12047.0 203.999847 13466.0 211.535599 2761.0 263.84198 2891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122043 PEPMASS=719.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL66966 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ INCHIAUX=DOUMFZQKYFQNTF-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122043 SCANS=19608 64.621964 3163.0 72.992821 319862.0 73.963341 4746.0 78.673271 3215.0 92.387863 3550.0 104.299263 4087.0 105.034187 3571.0 122.705521 3622.0 123.045197 150380.0 128.816849 3693.0 132.021255 4865.0 133.029541 369684.0 134.037292 14200.0 135.045181 334326.0 151.039719 4306.0 161.024567 1431914.0 174.956879 7193.0 179.035095 218258.0 182.257568 3421.0 197.0457 186836.0 215.006042 3616.0 223.0233 4408.0 359.077454 688269.0 360.081665 3780.0 615.825684 3444.0 625.174011 4459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122044 PEPMASS=295.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,3-dihydropyri midine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(C(F)(F)F)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19) INCHIAUX=VSQQQLOSPVPRAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122044 SCANS=19609 66.034492 104468.0 71.013443 5320.0 73.958633 3399.0 84.04509 2450.0 90.0345 5143.0 91.00013 3672.0 94.029663 34277.0 100.590248 2130.0 104.292519 2953.0 108.99028 39852.0 110.041054 2988.0 111.024483 3746.0 112.01963 3756.0 112.040199 5849.0 114.999786 5035.0 116.031517 84632.0 118.029503 16117.0 120.045502 5874.0 127.000183 2786.0 130.994751 2560.0 134.024338 12856.0 136.0383 3863.0 138.016968 5409.0 138.035721 3398.0 140.01535 9497.0 140.030975 9140.0 142.030746 17175.0 148.039917 5299.0 150.036118 2367.0 154.030045 4812.0 156.026382 4514.0 157.980087 3649.0 158.04126 3156.0 159.001144 5624.0 160.02095 14798.0 160.035889 4104.0 162.017044 70386.0 164.033569 2608.0 176.032272 4807.0 178.992401 10838.0 179.009064 68776.0 180.027512 104482.0 182.024002 2810.0 184.041351 3304.0 192.029602 4637.0 204.027328 19414.0 205.022964 3087.0 212.035965 3466.0 222.037582 29350.0 232.042542 5201.0 252.048492 146317.0 275.048492 2700.0 295.05423 1035677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122045 PEPMASS=341.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,3-dihydropyri midine-2,4-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(C(F)(F)F)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19) INCHIAUX=VSQQQLOSPVPRAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122045 SCANS=19610 89.659241 1928.0 180.374664 2485.0 209.229523 8100.0 211.418213 2591.0 235.509323 2621.0 295.054138 48630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122046 PEPMASS=319.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)-1,3-dihydropyri midine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(C(F)(F)F)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H11F3N2O5/c11-10(12,13)4-2-15(9(19)14-8(4)18)7-1-5(17)6(3-16)20-7/h2,5-7,16-17H,1,3H2,(H,14,18,19) INCHIAUX=VSQQQLOSPVPRAZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122046 SCANS=19611 52.965279 2194.0 58.960861 37789.0 73.948593 3027.0 82.39222 4005.0 83.472931 2120.0 83.663933 2457.0 90.999184 10480.0 92.369293 2471.0 117.943466 2770.0 121.002724 17587.0 126.943466 14894.0 139.036118 5272.0 144.953964 13899.0 200.950851 2988.0 203.003525 127920.0 214.976257 3536.0 232.987946 24109.0 234.945389 21562.0 234.984238 24620.0 236.981125 2418.0 250.998871 4892.0 252.994095 34001.0 254.9534 3264.0 254.989731 15713.0 257.960449 3697.0 272.999512 31856.0 278.004456 21899.0 295.977844 20924.0 296.015747 32034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122047 PEPMASS=287.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(purin-6-ylthiomethyl)benzoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C13H10N4O2S/c18-13(19)9-3-1-8(2-4-9)5-20-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,18,19)(H,14,15,16,17) INCHIAUX=FPPDKMYQDQLQDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122047 SCANS=19612 53.03899 6943.0 62.01688 3025.0 62.577251 3289.0 77.038979 5667.0 79.054443 63314.0 81.033699 4464.0 84.959351 4302.0 89.038757 7383.0 90.046638 3517.0 91.054367 5421.0 95.04924 15540.0 105.032738 3882.0 107.048981 4307543.0 110.945953 3401.0 118.041473 15639.0 125.004112 21329.0 134.639694 4536.0 135.043839 6607673.0 135.44986 4281.0 137.059998 3661.0 149.005585 4821.0 152.014755 92024.0 153.022797 7341.0 153.054214 5617.0 155.060455 53367.0 176.070175 111102.0 182.071228 21928.0 196.881134 3984.0 208.073837 48417.0 210.065781 23525.0 228.076599 32985.0 240.063797 6745.0 241.054153 18682.0 246.087555 22318.0 255.373184 4695.0 264.380371 4385.0 269.047424 42469.0 287.059021 3441370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122048 PEPMASS=285.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-(purin-6-ylthiomethyl)benzoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(CSc2ncnc3[nH]cnc23)cc1 INCHI=InChI=1S/C13H10N4O2S/c18-13(19)9-3-1-8(2-4-9)5-20-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,18,19)(H,14,15,16,17) INCHIAUX=FPPDKMYQDQLQDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122048 SCANS=19613 52.23555 2424.0 57.975349 3784.0 58.33305 2380.0 113.542183 2165.0 117.02063 10558.0 122.989777 14151.0 144.117645 2046.0 148.957199 2392.0 150.000549 516669.0 151.008408 81839.0 180.552338 2235.0 182.073257 4140.0 207.067184 4789.0 211.061447 2989.0 252.064957 4856.0 285.045105 219051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122049 PEPMASS=426.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,3,5,7,8,9,10-heptahydropyrimidino[4, 5-b]quinoline-2,4,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(O)nc(O)c32)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O6/c1-22(2)8-11-16(12(26)9-22)15(17-19(23-11)24-21(28)25-20(17)27)10-6-13(29-3)18(31-5)14(7-10)30-4/h6-7,15H,8-9H2,1-5H3,(H3,23,24,25,27,28) INCHIAUX=SRNHKDNMPLHNHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122049 SCANS=19614 56.74017 2561.0 60.89621 2695.0 65.002838 10556.0 66.750359 3232.0 67.018463 4010.0 79.018562 4832.0 81.034233 5065.0 93.034538 3196.0 95.013893 5972.0 96.251411 2553.0 109.029449 12524.0 118.664291 3191.0 120.993134 12342.0 137.023941 53354.0 139.003891 2738.0 153.019135 14726.0 155.035309 5676.0 159.172791 2728.0 215.082947 19217.0 233.347061 3291.0 242.057724 17185.0 258.088226 411276.0 259.0784 2702.0 270.101196 6566.0 276.112244 3365.0 282.054962 2889.0 282.098083 4224.0 293.093414 3914.0 294.100494 4196.0 295.109161 6608.0 297.041412 2719.0 308.033844 3024.0 308.070068 3232.0 308.10437 5675.0 309.113678 3980.0 320.10434 12250.0 321.088104 16411.0 322.095062 4864.0 323.10553 22215.0 325.11618 14522.0 326.077698 15244.0 335.101624 21871.0 336.098755 48880.0 337.110748 5645.0 338.087738 25093.0 348.061035 4533.0 350.114502 3417.0 352.095245 3427.0 353.110992 93406.0 363.085541 5819.0 364.094238 76138.0 365.099701 23761.0 366.112183 19026.0 368.12561 32597.0 378.108765 17739.0 380.08725 16875.0 380.129486 12205.0 381.09729 80962.0 382.138458 4341.0 396.120056 260719.0 410.134766 16636.0 411.142975 27039.0 426.167297 1090911.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122050 PEPMASS=428.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,3,5,7,8,9,10-heptahydropyrimidino[4, 5-b]quinoline-2,4,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(O)nc(O)c32)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O6/c1-22(2)8-11-16(12(26)9-22)15(17-19(23-11)24-21(28)25-20(17)27)10-6-13(29-3)18(31-5)14(7-10)30-4/h6-7,15H,8-9H2,1-5H3,(H3,23,24,25,27,28) INCHIAUX=SRNHKDNMPLHNHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122050 SCANS=19615 51.14246 3566.0 55.029709 4256.0 59.04974 3322.0 82.395531 3067.0 83.049301 22029.0 92.373444 2852.0 93.070297 5516.0 98.626556 3024.0 105.045097 33570.0 108.92865 3073.0 110.0364 2933.0 111.044693 4313.0 117.070213 2698.0 118.646011 2848.0 119.060638 14360.0 125.059914 4244.0 133.039688 14149.0 133.07634 5294.0 134.096558 3325.0 144.080811 21354.0 146.084335 4419.0 147.091858 38067.0 153.055038 14888.0 154.057983 3555.0 156.0811 6843.0 161.034286 79647.0 161.107361 37784.0 162.091782 6758.0 168.078064 19225.0 169.083069 15679.0 171.055374 5152.0 171.092499 5218.0 174.091171 32488.0 176.045547 6919.0 183.394104 2734.0 187.013931 16664.0 189.102402 45945.0 196.791595 3174.0 199.086594 117108.0 204.040558 105724.0 214.06131 6673.0 216.076569 15744.0 216.113022 11336.0 217.097229 963229.0 218.09729 12228.0 225.065536 10480.0 235.107666 60752.0 242.092178 118561.0 243.076279 88607.0 260.102875 2391839.0 261.110474 19890.0 301.129639 13462.0 335.119873 4113.0 379.147003 4224.0 396.155701 4392.0 397.158508 37327.0 428.175995 34417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122051 PEPMASS=450.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,3,5,7,8,9,10-heptahydropyrimidino[4, 5-b]quinoline-2,4,6-trione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(O)nc(O)c32)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O6/c1-22(2)8-11-16(12(26)9-22)15(17-19(23-11)24-21(28)25-20(17)27)10-6-13(29-3)18(31-5)14(7-10)30-4/h6-7,15H,8-9H2,1-5H3,(H3,23,24,25,27,28) INCHIAUX=SRNHKDNMPLHNHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122051 SCANS=19616 98.756737 2715.0 100.540382 2471.0 102.819351 2910.0 145.360886 2659.0 153.546188 2807.0 208.37851 13059.0 260.101959 4343.0 282.084686 76507.0 434.13739 2846.0 435.136963 3837.0 447.695068 3054.0 450.16333 2904664.0 452.649323 4250.0 468.173859 96260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122052 PEPMASS=853.341 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8,8-dimethyl-5-(3,4,5-trimethoxyphenyl)-1,3,5,7,8,9,10-heptahydropyrimidino[4, 5-b]quinoline-2,4,6-trione CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3nc(O)nc(O)c32)cc(OC)c1OC INCHI=InChI=1S/C22H25N3O6/c1-22(2)8-11-16(12(26)9-22)15(17-19(23-11)24-21(28)25-20(17)27)10-6-13(29-3)18(31-5)14(7-10)30-4/h6-7,15H,8-9H2,1-5H3,(H3,23,24,25,27,28) INCHIAUX=SRNHKDNMPLHNHG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122052 SCANS=19617 76.321167 3731.0 79.0186 6058.0 80.33223 4017.0 81.034393 6467.0 84.735397 3793.0 92.386833 4739.0 95.01358 5847.0 104.293243 4726.0 107.013847 5638.0 109.029289 6791.0 118.668488 3820.0 120.992943 7537.0 123.008263 4850.0 125.02401 3637.0 137.024582 50888.0 139.003937 5218.0 153.019287 22078.0 155.034683 7878.0 157.976196 4750.0 157.990128 5203.0 208.122818 14307.0 215.083008 19937.0 242.057617 16697.0 258.088562 544276.0 270.099731 4908.0 308.068329 6399.0 308.105713 5646.0 309.112701 7227.0 311.056091 5570.0 320.10437 18774.0 321.087097 15216.0 323.105225 29146.0 325.11853 9374.0 326.079529 25170.0 327.08548 5235.0 335.103973 31725.0 336.098877 60219.0 338.091827 17135.0 353.112335 107852.0 363.087372 7455.0 364.093781 112907.0 365.101624 35797.0 366.109833 33611.0 368.12558 46423.0 378.107391 32467.0 380.081207 12328.0 380.131714 33400.0 381.097382 88854.0 382.140533 16680.0 383.160858 5006.0 392.125458 4270.0 396.12027 733831.0 410.135834 48303.0 411.143494 59771.0 426.16745 2237202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122053 PEPMASS=224.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-3-benzo[c]1,2,5-thiadiazol-5-ylpropanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc2nsnc2c1)C(=O)O INCHI=InChI=1S/C9H9N3O2S/c10-6(9(13)14)3-5-1-2-7-8(4-5)12-15-11-7/h1-2,4,6H,3,10H2,(H,13,14) INCHIAUX=CJWNGYXLGGOAKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122053 SCANS=19618 51.940479 3432.0 54.79047 2718.0 58.432419 2452.0 66.727997 3210.0 74.023888 127509.0 83.930023 5460.0 84.937843 14785.0 96.937607 12504.0 102.947937 31202.0 104.261436 2622.0 108.375954 2701.0 114.948143 6305.0 118.051933 2660.0 119.06105 3246.0 119.950531 5039.0 120.958672 3985.0 124.021111 5405.0 128.03656 2634.0 132.958801 18382.0 134.006119 4406.0 137.016663 28310.0 137.963882 5847.0 140.07106 2964.0 140.951614 3600.0 145.06308 6142.0 146.070892 10596.0 149.016113 21534.0 150.024246 3367.0 151.032242 1037841.0 153.958923 13349.0 155.305588 2855.0 155.974365 55098.0 156.982376 4419.0 159.945404 4084.0 161.016556 630768.0 163.032211 6307.0 165.011368 16109.0 177.011871 19025.0 177.034256 3331.0 177.430984 2778.0 177.957092 30357.0 178.04306 4192188.0 178.65889 4621.0 179.026749 39159.0 182.960724 4541.0 189.01088 24238.0 195.021317 3078.0 200.971954 73254.0 206.690781 2927.0 207.022018 31595.0 224.048218 396528.0 226.042694 52483.0 228.022644 14094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122054 PEPMASS=222.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-3-benzo[c]1,2,5-thiadiazol-5-ylpropanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc2nsnc2c1)C(=O)O INCHI=InChI=1S/C9H9N3O2S/c10-6(9(13)14)3-5-1-2-7-8(4-5)12-15-11-7/h1-2,4,6H,3,10H2,(H,13,14) INCHIAUX=CJWNGYXLGGOAKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122054 SCANS=19619 51.411362 2388.0 55.14341 2010.0 56.974251 2252.0 57.975109 8927.0 76.95356 1919.0 84.221779 1950.0 86.682663 1952.0 89.64003 2048.0 92.381897 3262.0 96.712547 2205.0 104.288872 3839.0 110.007088 3891.0 116.899246 1841.0 124.023003 3787.0 128.037872 3259.0 135.001648 8845.0 144.056671 3336.0 149.017349 8873.0 150.996979 13721.0 151.033539 3609.0 153.012268 2956.0 161.017563 31727.0 162.025803 14988.0 164.004822 3208.0 165.012817 29866.0 176.028656 64144.0 178.044312 3186.0 192.022751 2515.0 193.030945 3177.0 205.007797 9413.0 215.616837 2312.0 221.842087 9655.0 222.032806 2764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122055 PEPMASS=445.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-3-benzo[c]1,2,5-thiadiazol-5-ylpropanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc2nsnc2c1)C(=O)O INCHI=InChI=1S/C9H9N3O2S/c10-6(9(13)14)3-5-1-2-7-8(4-5)12-15-11-7/h1-2,4,6H,3,10H2,(H,13,14) INCHIAUX=CJWNGYXLGGOAKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122055 SCANS=19620 104.039917 2388.0 111.868843 2479.0 165.012909 5371.0 176.028656 10309.0 185.389465 2784.0 222.034348 13839.0 237.728622 2600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122056 PEPMASS=445.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tetracycline///tetracycline(1-)///tetracycline zwitterion///tetracycline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122056 SCANS=19621 55.018299 30550.0 56.04998 60398.0 58.06554 1071064.0 66.733658 14373.0 68.04982 211949.0 68.997414 178701.0 69.033783 29543.0 70.065407 916038.0 71.013062 22257.0 71.036949 102077.0 71.387909 14036.0 72.044708 146656.0 80.049667 29025.0 83.012917 30032.0 84.044533 308600.0 84.08107 24301.0 85.869766 16957.0 86.06015 1144359.0 95.012657 78649.0 96.976547 14219.0 98.059967 11359020.0 100.075577 19806.0 113.022591 18125.0 121.028313 61972.0 121.387627 14245.0 123.00737 133293.0 124.039101 28114.0 126.054802 1628355.0 131.04895 70236.0 133.306427 15231.0 137.023438 19930.0 137.265671 17797.0 139.026001 207297.0 147.044067 56151.0 152.03447 106556.0 154.049683 5282139.0 155.08548 20912.0 157.036484 155125.0 159.043564 158906.0 159.080597 18933.0 160.051666 25706.0 166.050049 78185.0 167.085373 60999.0 169.063919 56243.0 170.045319 22751.0 171.076462 218537.0 172.059998 199573.0 173.059799 35127.0 174.067001 62646.0 179.085999 49571.0 181.063522 15365.0 182.04483 22007.0 183.0802 32289.0 185.095612 69259.0 186.066986 78659.0 187.075104 269731.0 194.043686 147992.0 195.080017 574685.0 195.098709 30727.0 197.059738 116553.0 198.06691 82281.0 199.074615 93837.0 201.018097 66044.0 201.053879 154104.0 201.089645 22294.0 205.063538 20107.0 207.080292 117126.0 208.15329 54265.0 210.067444 28460.0 211.039185 33686.0 211.074753 499152.0 213.054932 44155.0 213.090729 603186.0 215.070023 97937.0 217.049194 60248.0 219.08078 71548.0 221.059509 26624.0 222.067749 16524.0 223.075012 1117299.0 224.046677 90806.0 225.054138 138731.0 225.089935 134636.0 226.062042 2414912.0 227.070099 160607.0 233.05899 114696.0 234.066849 21352.0 235.07486 499379.0 236.046631 322786.0 237.053177 83864.0 237.091309 31320.0 238.061813 176506.0 239.069763 891972.0 240.077423 87886.0 241.085434 5634135.0 242.056763 997560.0 243.064728 356884.0 245.059616 22599.0 247.074478 182394.0 248.044968 20641.0 249.054657 66402.0 249.090729 16429.0 250.061478 105715.0 251.069717 1412901.0 252.041138 1848758.0 253.085342 205429.0 254.0569 1175135.0 255.06459 107421.0 257.08017 972238.0 263.06955 721378.0 264.040924 23490.0 265.084534 127015.0 266.056244 29636.0 267.064636 3780080.0 269.08017 4382899.0 270.051636 64366.0 273.054169 92975.0 275.069977 150621.0 276.041626 173248.0 277.049377 22692.0 278.056915 1084146.0 279.064514 275776.0 281.07843 62755.0 281.10791 191906.0 282.05127 130455.0 283.057587 23793.0 285.074799 403962.0 290.056854 16926.0 291.027527 32089.0 291.064606 987158.0 293.080017 505068.0 294.050201 101732.0 295.059662 30986.0 296.127594 242194.0 297.074646 204771.0 303.06427 116763.0 304.035553 61143.0 305.042938 26916.0 306.051605 545657.0 307.06076 19113.0 309.073181 118376.0 319.05899 351884.0 321.074432 750830.0 322.046112 214025.0 331.058777 16646.0 334.046295 1577052.0 337.06955 956374.0 347.054382 62768.0 349.069397 687732.0 350.040192 27421.0 355.080048 113464.0 364.117004 33858.0 365.065247 281781.0 382.090729 55863.0 392.111969 255905.0 410.122589 20335030.0 427.148956 3942354.0 428.133026 3155182.0 445.15918 1182733.0 446.141663 23414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122057 PEPMASS=443.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tetracycline///tetracycline(1-)///tetracycline zwitterion///tetracycline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122057 SCANS=19622 59.866089 3344.0 62.458691 3026.0 63.02364 5066.0 65.03933 5930.0 65.997948 25125.0 68.997879 14818.0 81.03437 5699.0 83.050087 8102.0 84.008873 105068.0 84.045509 4567.0 86.024483 6080.0 87.008499 14915.0 91.018929 4302.0 93.034683 33508.0 95.013802 8682.0 96.008797 8586.0 96.99324 31178.0 97.316071 3079.0 99.008911 19301.0 100.076874 18823.0 102.95652 3551.0 105.034698 16124.0 108.022057 4485.0 109.029572 72536.0 111.008499 6504.0 111.045219 92118.0 117.034523 6212.0 119.013687 21953.0 119.050362 8299.0 121.030121 5766.0 122.037659 4327.0 123.008919 6565.0 123.045067 22558.0 124.004463 7936.0 124.016563 24414.0 124.988037 14108.0 125.072037 82788.0 126.019318 23111.0 126.056198 88586.0 131.013611 6110.0 131.050247 4724.0 133.029816 45704.0 134.024765 18329.0 135.008896 129389.0 135.045303 708167.0 136.04039 26594.0 136.195953 5007.0 137.024155 27199.0 137.060837 6192.0 139.015121 60704.0 142.01474 147205.0 142.998749 61982.0 144.429993 3541.0 145.029785 64009.0 146.037552 15975.0 147.045151 39081.0 148.053223 7930.0 149.012192 10586.0 149.024033 57536.0 149.061218 4101.0 149.996323 4242.0 150.019867 4881.0 151.003372 3959.0 151.040314 6118.0 152.035217 25451.0 159.045212 27268.0 160.053131 3860.0 161.024521 1223541.0 161.056351 24228.0 162.019714 117177.0 162.034119 6842.0 163.003799 127655.0 163.027267 6859.0 163.040131 73884.0 163.456482 4378.0 164.011368 5445.0 164.034927 7686.0 165.04364 4551.0 166.087677 8358.0 167.02243 23055.0 168.066254 14237.0 169.025879 44674.0 169.062073 80699.0 171.044907 7079.0 171.079636 4061.0 171.460098 3737.0 172.052811 26939.0 173.024429 18040.0 173.060867 142646.0 174.032425 57988.0 175.040192 55444.0 180.030273 228570.0 181.014664 8879.0 181.038406 6555.0 183.045319 4339.0 183.081482 40347.0 185.060547 17693.0 186.029678 7917.0 186.069031 40505.0 187.040283 181341.0 187.076523 397316.0 188.047852 8312.0 189.01915 6461.0 189.056046 7817.0 191.035187 6842.0 193.0634 20975.0 194.022293 4885.0 194.067474 4426.0 196.05246 26121.0 197.061417 4208.0 199.076218 7519.0 201.058044 30214.0 201.092056 134735.0 202.027512 6131.0 203.035568 4200.0 204.043137 36711.0 209.060974 44421.0 209.092834 31902.0 210.068619 6753.0 211.040237 8181.0 211.076401 246267.0 212.048126 3682.0 213.055679 15499.0 213.091537 7303.0 214.063614 265180.0 215.071106 16090.0 216.04158 3836.0 217.050018 7650.0 221.060959 6736.0 221.092896 5656.0 222.06987 4422.0 223.076508 83874.0 224.04808 17819.0 225.055893 22041.0 225.092194 5989.0 226.063461 19689.0 227.036713 5594.0 227.071381 49032.0 229.087036 248008.0 230.020874 4301.0 235.039993 4568.0 235.077072 5444.0 237.055817 153598.0 237.086807 4564.0 238.062332 8557.0 239.071091 56299.0 239.10112 13189.0 240.043106 41260.0 241.049973 14078.0 241.086823 23600.0 243.030304 5460.0 245.045517 5121.0 245.082336 3677.0 247.077988 25813.0 248.049469 5456.0 249.055496 37867.0 250.063568 6972.0 251.071365 90905.0 252.042496 22259.0 252.074829 3822.0 253.020065 7295.0 253.050537 130754.0 253.081909 7619.0 254.022873 5636.0 254.058014 32967.0 255.0327 11480.0 255.066315 164973.0 256.037445 23642.0 257.082825 28290.0 258.053375 19550.0 258.151489 5821.0 261.058441 4300.0 263.071106 24177.0 265.086639 31430.0 267.066528 112961.0 267.131561 3889.0 268.043274 4586.0 268.074188 23648.0 269.081573 20097.0 271.061127 24486.0 271.120361 4392.0 273.077057 447557.0 275.071594 25982.0 276.042053 13495.0 277.051483 32756.0 278.059113 32610.0 279.030243 26357.0 279.060883 5151.0 279.093445 4982.0 280.037598 21155.0 280.0961 5997.0 283.097412 6017.0 284.092682 14321.0 285.077026 48511.0 286.0495 4852.0 291.066833 29913.0 293.044434 25719.0 293.081604 43699.0 294.053802 15245.0 294.148773 4283.0 295.023621 8873.0 295.060883 152934.0 296.031647 7065.0 297.040405 56646.0 298.048584 29261.0 307.060486 6106.0 308.031158 8322.0 308.094116 5366.0 309.076355 24406.0 311.056335 7338.0 311.091614 39527.0 313.073242 38592.0 314.069794 6435.0 314.137909 5072.0 315.111176 6345.0 319.061066 18689.0 320.131104 6573.0 321.040619 35420.0 322.047852 20671.0 324.028107 6193.0 326.102081 24999.0 326.141815 4555.0 328.155609 4463.0 330.134491 16234.0 335.057648 5988.0 336.086029 5992.0 337.072388 48070.0 338.13858 31082.0 340.057617 13427.0 340.117584 4618.0 342.099182 4340.0 348.085052 4070.0 352.080505 5112.0 353.067291 18831.0 354.139313 25491.0 355.082794 170501.0 355.129944 9475.0 356.076263 7405.0 356.149811 84522.0 358.1297 1352133.0 363.133972 5895.0 364.119995 44474.0 366.036438 7295.0 370.091675 17110.0 371.162506 7378.0 381.010376 6810.0 381.061859 119898.0 381.145782 19521.0 382.129028 67696.0 398.087494 117535.0 399.156097 50341.0 400.140137 846329.0 408.103638 4945.0 425.1362 51324.0 426.119598 574864.0 431.941711 3761.0 443.145813 818842.0 444.129486 83145.0 448.482544 3722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122058 PEPMASS=427.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tetracycline///tetracycline(1-)///tetracycline zwitterion///tetracycline CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12 INCHI=InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1 INCHIAUX=OFVLGDICTFRJMM-WESIUVDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122058 SCANS=19623 56.050179 3337.0 58.06554 98199.0 68.049713 19891.0 68.99736 16811.0 69.033447 3848.0 70.065491 86229.0 71.037003 4735.0 72.044678 14937.0 73.947311 3597.0 80.049667 4128.0 83.012711 4994.0 84.044403 22430.0 86.054283 5441.0 86.060127 119518.0 94.748672 3047.0 95.012978 4130.0 98.059998 1058291.0 123.007591 18321.0 126.054848 127139.0 131.048889 5746.0 139.026443 6630.0 144.06546 3871.0 147.043869 6883.0 154.049698 521457.0 157.036743 21043.0 159.044083 13239.0 167.085144 13004.0 171.075867 24245.0 172.060257 29602.0 173.059097 4127.0 183.080246 4738.0 187.07518 22263.0 194.044281 12183.0 195.080322 59731.0 197.059174 4651.0 197.09581 3517.0 198.066895 7595.0 199.075241 13154.0 201.017487 5990.0 201.054703 14742.0 205.063171 4406.0 207.080658 7539.0 207.106903 3798.0 209.058075 3483.0 211.039307 4127.0 211.075485 45171.0 213.055191 4406.0 213.090714 62282.0 215.070572 5060.0 217.048309 5056.0 219.081421 6659.0 223.075027 116261.0 223.099869 3704.0 224.046188 15769.0 225.054184 16437.0 225.090958 6332.0 226.062134 279077.0 227.070297 16507.0 235.074799 52752.0 236.046768 25645.0 237.091995 4605.0 238.061844 18694.0 239.06929 81979.0 239.433685 3443.0 240.041672 4676.0 240.076904 5629.0 241.085495 534654.0 242.056808 120348.0 243.065384 38440.0 247.074142 19414.0 247.895462 4711.0 249.054031 6260.0 250.064209 6532.0 251.069962 137567.0 252.041183 210541.0 253.084854 23153.0 254.056763 141984.0 255.063751 5655.0 257.080505 86704.0 263.069336 68673.0 265.085754 6845.0 267.064636 349894.0 269.080261 421112.0 270.05188 5685.0 273.054413 4637.0 275.071045 12480.0 276.041595 18478.0 278.057037 108569.0 279.064514 29718.0 281.076202 5468.0 281.105652 17080.0 282.04895 6370.0 285.075134 63671.0 291.064758 98725.0 293.080139 43855.0 294.052612 12206.0 296.12793 18092.0 297.074768 18095.0 303.064331 5478.0 306.051697 60629.0 309.076172 6866.0 319.058838 35238.0 321.074402 56530.0 322.045929 18912.0 334.046356 166827.0 337.07019 75205.0 349.06955 66234.0 350.040131 6287.0 355.079437 12675.0 365.066315 28943.0 382.090607 4917.0 392.111908 43855.0 410.122681 2472115.0 427.149109 367516.0 428.134521 28091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122059 PEPMASS=374.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)-3-(2-chlorophenyl)prop-2-e namide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)C=Cc3ccccc3Cl)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H16ClNO5/c1-24-14-9-12-10-26-19(23)16(12)17(18(14)25-2)21-15(22)8-7-11-5-3-4-6-13(11)20/h3-9H,10H2,1-2H3,(H,21,22)/b8-7+ INCHIAUX=RLKUKIFLNNAKDE-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122059 SCANS=19624 50.015732 2772.0 51.023369 21997.0 51.74725 2894.0 53.039009 4387.0 62.920979 2770.0 73.949417 3258.0 75.023354 15523.0 77.038879 32087.0 88.666748 2777.0 91.054237 20986.0 95.049294 4788.0 101.038742 17153.0 102.046257 481047.0 105.033607 4970.0 119.049156 7245.0 129.04454 47176.0 137.015076 2196367.0 165.009918 3297435.0 167.871964 2785.0 178.041534 37406.0 212.958176 4036.0 238.099792 3219.0 250.025558 3049.0 374.076447 24778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122060 PEPMASS=396.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)-3-(2-chlorophenyl)prop-2-e namide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)C=Cc3ccccc3Cl)c1OC)C(=O)OC2 INCHI=InChI=1S/C19H16ClNO5/c1-24-14-9-12-10-26-19(23)16(12)17(18(14)25-2)21-15(22)8-7-11-5-3-4-6-13(11)20/h3-9H,10H2,1-2H3,(H,21,22)/b8-7+ INCHIAUX=RLKUKIFLNNAKDE-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122060 SCANS=19625 55.436131 2505.0 60.539459 2555.0 70.128067 2194.0 73.928932 2323.0 118.652527 2907.0 128.26123 2736.0 149.827271 2410.0 272.667999 2375.0 342.330048 2510.0 345.18161 2489.0 396.060028 1335687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122061 PEPMASS=397.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Podofilox CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-XVVDYKMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122061 SCANS=19626 53.039051 4189.0 65.038933 4799.0 65.943779 3561.0 67.018227 20434.0 75.044098 7424.0 85.028557 320274.0 91.05426 32222.0 103.05423 7545.0 115.054008 78104.0 116.778702 3945.0 117.069313 5267.0 118.639587 3942.0 119.04911 52915.0 123.044571 4506.0 128.061798 6093.0 129.069977 7287.0 135.044144 84907.0 136.051605 15987.0 137.059219 5663.0 139.038452 5829.0 139.075317 4074.0 143.049072 63668.0 147.043884 276812.0 148.051697 24246.0 148.917786 3924.0 149.023026 31379.0 149.059692 26326.0 151.039032 33043.0 152.0466 8003.0 153.069595 8269.0 154.062256 6587.0 155.048813 6612.0 159.043823 21651.0 161.059952 6022.0 162.030502 4295.0 165.054398 5952.0 166.06218 68746.0 167.033325 32491.0 169.085052 9151.0 171.043121 14779.0 172.051086 6139.0 173.05954 55688.0 175.038788 16247.0 177.054642 35922.0 180.041092 9539.0 180.077621 4367.0 181.064926 19045.0 181.085419 89874.0 183.080124 6405.0 185.059555 200426.0 186.06694 9052.0 187.0383 5804.0 189.053757 7466.0 189.071091 7801.0 190.078583 4784.0 191.085449 14653.0 192.056976 4619.0 192.076965 14354.0 193.065125 4770.0 195.065033 214911.0 195.099228 5048.0 197.059738 7479.0 199.038727 14964.0 201.054382 52382.0 202.078094 9157.0 203.085663 23788.0 205.066696 33571.0 207.080032 7227.0 209.059433 81321.0 210.066849 7801.0 211.075562 56612.0 212.045746 5345.0 214.061752 17987.0 215.085449 6696.0 217.046082 6632.0 217.066437 7416.0 218.072357 24416.0 219.080383 93853.0 219.101807 7218.0 220.089493 6099.0 221.060196 7814.0 221.096161 21378.0 222.067535 17248.0 223.075653 32240.0 223.09642 5499.0 224.04599 31235.0 225.054306 28877.0 226.061325 19855.0 227.034103 6441.0 227.069977 6819.0 229.049164 295795.0 230.073181 4131.0 231.080002 17953.0 232.06929 8065.0 232.089294 18174.0 233.059937 39110.0 233.09668 29229.0 234.066437 22339.0 235.075104 64705.0 236.083588 3837.0 237.054459 187531.0 237.085114 8779.0 237.090424 7591.0 238.062225 108686.0 239.069946 586156.0 240.041443 22343.0 240.075516 4379.0 241.085052 17887.0 245.062088 6954.0 246.067062 64002.0 247.0746 150160.0 248.0466 3472.0 248.05571 3734.0 248.082626 38311.0 249.054657 23176.0 249.090622 75057.0 250.062286 36856.0 250.089935 4801.0 251.034454 8255.0 251.069824 30197.0 251.100021 6314.0 252.077408 55997.0 253.053177 7238.0 253.085464 33791.0 254.056931 169983.0 254.088364 13529.0 255.064774 115871.0 255.09639 7469.0 259.074707 77601.0 260.085358 36789.0 261.054047 35437.0 261.090393 51222.0 262.062103 72727.0 262.098053 61505.0 263.070099 212399.0 263.105927 28449.0 264.077209 31501.0 264.108093 4991.0 265.052246 12631.0 265.085358 47612.0 266.056183 25412.0 267.064758 775091.0 268.072723 67739.0 269.044708 37879.0 269.079803 266555.0 269.113831 6995.0 273.053772 8608.0 274.061798 58714.0 275.068268 221009.0 276.077209 110541.0 277.049683 18459.0 277.085114 246660.0 278.056793 42702.0 278.093933 43136.0 279.064758 53315.0 279.10144 44247.0 280.072296 8455.0 281.080353 21898.0 282.088074 1489197.0 283.059784 665964.0 283.093842 34441.0 285.110382 4834.0 287.070374 19775.0 288.077209 32960.0 289.051392 14649.0 289.085266 223425.0 290.056793 77852.0 290.09317 143006.0 291.064453 293891.0 291.101074 132789.0 292.07254 90474.0 292.109131 19838.0 293.044464 8012.0 293.080139 105943.0 293.11673 36279.0 294.087982 5740.0 295.060974 6576.0 295.093658 28324.0 296.103729 8279.0 297.075226 284120.0 298.083008 305054.0 303.065704 71719.0 304.073334 45192.0 305.08017 447058.0 306.052063 28941.0 306.087799 400837.0 307.059143 41377.0 307.095337 191850.0 308.069336 26844.0 308.099457 28507.0 309.076355 37706.0 309.111115 5527.0 311.091461 33374.0 312.098541 179961.0 313.106323 1093427.0 315.064819 14239.0 316.07373 15075.0 317.043579 6173.0 317.0784 26634.0 318.05072 12572.0 318.08847 24329.0 319.05835 22143.0 319.096313 98466.0 320.067596 14817.0 320.103455 242311.0 321.074341 204394.0 321.111908 267166.0 322.081116 20799.0 322.120026 43820.0 323.09082 64754.0 323.128876 6745.0 324.10022 5399.0 326.114441 6804.0 331.059662 13405.0 332.067352 8174.0 333.074982 154669.0 334.044983 7120.0 334.086487 11116.0 335.092163 33845.0 336.099121 56725.0 337.067596 5959.0 337.107178 25503.0 338.113312 36983.0 339.086212 34668.0 339.125549 7124.0 346.083282 7680.0 347.093201 34743.0 348.098297 94703.0 349.06958 128637.0 349.105835 8518.0 351.0867 19951.0 351.122772 328161.0 353.138458 32035.0 355.116302 107570.0 363.087555 15828.0 364.091614 37127.0 365.099243 8823.0 366.110077 80214.0 367.079071 9281.0 367.124756 7211.0 369.132507 45257.0 379.116913 255530.0 382.104492 18476.0 397.127594 3835296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122062 PEPMASS=437.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Podofilox CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-XVVDYKMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122062 SCANS=19627 73.0933 2852.0 74.121231 2563.0 130.003754 2827.0 136.200928 3150.0 212.135284 3713.0 422.092804 3147.0 437.119965 1502361.0 455.131042 12273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122063 PEPMASS=459.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Podofilox CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-XVVDYKMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122063 SCANS=19628 77.848427 2196.0 79.505569 2077.0 82.403229 2559.0 86.274803 2236.0 96.209053 3041.0 138.043442 3177.0 211.32457 3979.0 344.872223 3332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122064 PEPMASS=415.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Podofilox CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-XVVDYKMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122064 SCANS=19629 55.22279 3129.0 55.974159 3002.0 57.100922 3314.0 65.038986 4844.0 73.94529 3293.0 85.028503 43336.0 91.054413 34930.0 93.033318 4123.0 103.054199 53992.0 105.06987 28349.0 107.362633 3162.0 111.043907 14923.0 115.044739 7437.0 115.054077 278779.0 117.06971 537280.0 119.048981 6212.0 121.028419 5570.0 122.036118 89571.0 123.043678 6233.0 127.054192 20258.0 128.061981 7264.0 129.069229 24277.0 131.049026 71846.0 133.06459 89108.0 135.043884 223036.0 136.201721 3512.0 138.067245 19032.0 139.075043 3733.0 143.049011 149138.0 144.056213 3634.0 145.064636 677036.0 147.043976 31349.0 149.022476 3924.0 151.038696 32925.0 153.054214 4754.0 154.062714 23724.0 155.048615 72715.0 155.060364 7699.0 159.044052 38302.0 160.050354 4612.0 161.059448 96779.0 166.061188 3132.0 168.077835 12208.0 169.085815 54991.0 171.043884 29980.0 172.051697 4609.0 173.059525 186850.0 175.038513 5099.0 175.074997 103880.0 177.053894 4615.0 181.085434 20527.0 185.059464 727082.0 187.03862 16544.0 188.046555 112167.0 189.054199 133649.0 195.064987 26949.0 199.039246 6663.0 201.054245 73721.0 203.06958 78611.0 203.087967 4827.0 209.06044 13389.0 210.098282 4344.0 211.075516 6092.0 219.063782 118526.0 222.064926 3724.0 225.053192 6423.0 226.060471 4017.0 227.033142 4790.0 229.049133 277931.0 235.07547 5826.0 237.054276 28331.0 238.061523 19177.0 239.070007 89008.0 240.040543 3565.0 246.06813 4243.0 247.059372 759308.0 248.080536 5706.0 249.05397 4336.0 249.090286 12381.0 252.077225 4262.0 253.047546 4717.0 254.056152 26480.0 255.064255 16670.0 259.07428 6872.0 261.092255 5805.0 262.062256 18931.0 262.098816 6665.0 263.070038 35790.0 264.075562 4869.0 265.085114 4177.0 266.056519 3267.0 267.064636 111053.0 268.072266 6484.0 269.047363 5802.0 269.079315 43118.0 274.061829 5576.0 275.068329 35975.0 276.077301 13870.0 277.053955 5115.0 277.084167 37258.0 278.058136 9428.0 278.090302 5840.0 279.065216 6702.0 279.099701 6655.0 282.053955 9288.0 282.087799 192776.0 283.059723 97485.0 283.093018 8595.0 289.085175 33705.0 290.056427 13707.0 290.092682 29291.0 291.064331 47865.0 291.101196 18263.0 292.071259 17747.0 293.079895 18910.0 295.092712 4754.0 297.073853 40576.0 298.083252 47320.0 303.063934 7088.0 305.079895 75450.0 306.050385 6468.0 306.086975 64430.0 307.059601 6548.0 307.09613 29307.0 309.075836 3566.0 311.090027 3765.0 312.097748 29944.0 313.106354 237889.0 319.094879 17495.0 320.10437 43555.0 321.07428 25142.0 321.11145 50884.0 322.117554 4670.0 323.091217 7346.0 333.076141 22107.0 335.093292 3706.0 336.098083 6109.0 338.113312 6719.0 347.091095 4072.0 348.097473 24456.0 349.067749 13670.0 351.122162 85947.0 353.137421 15113.0 355.115295 23012.0 365.104126 4238.0 366.107391 23842.0 369.133789 7619.0 379.117126 65692.0 382.099701 5565.0 397.12735 638195.0 415.133972 76640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122065 PEPMASS=449.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Podofilox CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-XVVDYKMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122065 SCANS=19630 89.787376 2735.0 96.990532 2721.0 104.763847 2758.0 121.512718 2589.0 496.259003 2557.0 659.718323 2734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122066 PEPMASS=372.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O4S/c1-24-11-7-8-15(25-2)14(9-11)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=NXXOMQYYXOOAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122066 SCANS=19631 51.023689 6545.0 52.995739 3459.0 77.038383 28922.0 79.054237 9055.0 91.05397 5444.0 95.049004 23367.0 96.044456 5541.0 104.049263 141271.0 105.033333 87889.0 105.044937 5518.0 106.06501 6982.0 109.051743 9336.0 109.06459 7590.0 110.059982 17012.0 119.037003 5306.0 120.044212 6728.0 122.059898 97009.0 123.067757 53635.0 124.039284 41751.0 124.075508 5453.0 132.044281 8962356.0 133.051819 4233.0 134.059875 63276.0 135.06752 68489.0 136.039078 7408.0 136.075455 62195.0 138.054977 70665.0 139.062622 917320.0 145.039734 16721.0 147.030975 5675.0 147.054855 32669.0 148.039307 42946.0 149.929291 4880.0 150.054794 2218593.0 151.062546 88465.0 151.074814 7747.0 153.077896 25867.0 154.086014 2026413.0 162.000885 78415.0 162.054794 58722.0 163.062469 227569.0 164.034454 14930.0 164.069855 20181.0 165.041748 5898.0 166.085922 53403.0 179.027084 8005.0 179.057541 92672.0 191.027069 1736915.0 192.065094 6152.0 193.042496 17804.0 194.080475 6272.0 219.021912 7267464.0 372.101074 76429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122067 PEPMASS=370.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O4S/c1-24-11-7-8-15(25-2)14(9-11)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=NXXOMQYYXOOAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122067 SCANS=19632 50.46571 2620.0 50.468731 3012.0 52.926449 3141.0 53.527882 2589.0 57.975159 254754.0 65.441307 2827.0 72.97477 2671.0 83.679382 2583.0 89.711388 2375.0 92.374634 2842.0 102.034683 4717.0 116.037498 4134.0 116.928528 3322.0 122.024643 38506.0 137.048035 16772.0 145.04068 228319.0 147.019257 3791.0 161.035645 47579.0 176.005493 32797.0 177.012833 436247.0 189.012955 166413.0 189.032089 5797.0 190.020721 9845.0 190.0383 41147.0 191.028564 245119.0 196.039749 4193.0 210.067886 5458.0 217.007828 182991.0 222.066986 47835.0 238.062256 118307.0 249.054474 29214.0 250.062363 24285.0 256.023468 2975.0 264.078125 17963.0 266.05719 1040453.0 268.813293 2993.0 272.547028 2670.0 281.080566 160893.0 296.104065 1324782.0 370.086731 175039.0 388.243683 2744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122068 PEPMASS=394.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc(O)c3ccccc3n2)c1 INCHI=InChI=1S/C18H17N3O4S/c1-24-11-7-8-15(25-2)14(9-11)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=NXXOMQYYXOOAJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122068 SCANS=19633 53.325241 2802.0 66.734001 2383.0 71.907242 2209.0 74.685143 3014.0 82.389008 3516.0 83.397171 2718.0 88.827629 2684.0 95.32373 2920.0 112.42524 2970.0 124.879982 3163.0 140.762115 2726.0 185.372925 3065.0 188.303101 2790.0 191.224564 4039.0 213.009521 12102.0 215.024506 83448.0 241.003677 316977.0 248.034317 3606.0 282.030579 5216.0 320.098175 20453.0 379.059906 25069.0 394.082367 3214138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122069 PEPMASS=337.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-methyl-1-[(3-nitrophenyl)amino]furano[2,3-h]chromen-8-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c1ccc1occ(Nc3cccc([N+](=O)[O-])c3)c12 INCHI=InChI=1S/C18H12N2O5/c1-10-7-16(21)25-18-13(10)5-6-15-17(18)14(9-24-15)19-11-3-2-4-12(8-11)20(22)23/h2-9,19H,1H3 INCHIAUX=GPZZFJZKVHFXBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122069 SCANS=19634 53.03912 4996.0 65.038887 15362.0 67.018097 6492.0 70.702782 2827.0 73.954727 2813.0 78.046951 6285.0 78.60379 2974.0 79.054169 5587.0 89.569962 2877.0 91.054268 5794.0 92.049271 3561.0 92.380096 4145.0 93.033119 3813.0 93.056824 4169.0 103.054039 14818.0 104.050247 4434.0 105.033417 19630.0 105.069962 39557.0 106.041397 4636.0 107.049141 6231.0 115.05423 56950.0 116.061783 4340.0 117.057129 15239.0 117.069847 7543.0 119.036659 12122.0 119.048683 12728.0 130.065125 5722.0 131.049377 23666.0 132.044327 5230.0 132.056641 6151.0 133.064713 31848.0 135.043808 3405.0 143.049408 25969.0 144.056625 11512.0 145.06488 17614.0 147.043777 14457.0 149.034378 12296.0 156.045242 4346.0 157.052322 4143.0 157.979904 3950.0 158.059769 15131.0 159.044067 5412.0 160.051773 105820.0 161.059601 98061.0 165.069382 6617.0 167.073029 3439.0 170.060516 3571.0 171.044159 46279.0 172.051956 78084.0 178.07811 6672.0 179.085495 41652.0 186.054657 5828.0 187.040421 4194.0 188.047073 14924.0 189.054382 415212.0 191.072342 53380.0 192.080338 46289.0 193.087921 5425.0 199.039017 21292.0 200.046341 7508.0 201.053879 4302.0 203.073517 4503.0 204.080917 64791.0 205.088654 55418.0 206.096375 254395.0 207.0811 16494.0 207.103928 36569.0 208.075943 7008.0 212.248535 3486.0 212.269119 3354.0 214.051285 2936.0 215.055527 4139.0 216.0802 42407.0 217.067993 4813.0 217.088364 53396.0 218.095795 40358.0 219.066696 14122.0 220.075394 138021.0 221.083939 3956.0 222.092209 11309.0 223.099152 5536.0 231.068344 5658.0 232.074905 13840.0 233.083237 67142.0 234.091156 825804.0 235.074707 36359.0 235.098694 73033.0 236.069809 21319.0 241.073181 11182.0 244.075806 58210.0 245.083786 29885.0 246.090591 69210.0 247.060776 51964.0 248.040878 6545.0 248.070175 130611.0 249.078171 20904.0 250.055664 4608.0 250.085632 35742.0 251.093094 19101.0 260.070831 5023.0 261.078339 71830.0 262.085999 935783.0 263.072266 20660.0 263.094574 220945.0 266.081055 15210.0 267.088989 38803.0 272.070343 5569.0 273.07901 35768.0 275.056 53283.0 276.06427 4041.0 277.073547 46071.0 278.080383 27975.0 279.088501 12461.0 289.072693 40207.0 290.080872 655196.0 291.088684 133370.0 294.075104 37416.0 295.083618 46609.0 303.076904 6411.0 307.085205 3375.0 308.088409 5613.0 309.085938 16983.0 320.078369 96763.0 322.070557 66829.0 323.078674 137067.0 337.081482 2870229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122070 PEPMASS=359.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-methyl-1-[(3-nitrophenyl)amino]furano[2,3-h]chromen-8-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c1ccc1occ(Nc3cccc([N+](=O)[O-])c3)c12 INCHI=InChI=1S/C18H12N2O5/c1-10-7-16(21)25-18-13(10)5-6-15-17(18)14(9-24-15)19-11-3-2-4-12(8-11)20(22)23/h2-9,19H,1H3 INCHIAUX=GPZZFJZKVHFXBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122070 SCANS=19635 51.136959 2362.0 66.742104 2700.0 67.2584 2246.0 68.57946 2271.0 81.033562 4000.0 87.448013 2706.0 105.774467 2645.0 118.656174 2776.0 133.428345 2738.0 163.446152 2407.0 185.399536 3041.0 311.151672 2443.0 319.578644 2644.0 359.063507 1175096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122071 PEPMASS=335.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-methyl-1-[(3-nitrophenyl)amino]furano[2,3-h]chromen-8-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2c1ccc1occ(Nc3cccc([N+](=O)[O-])c3)c12 INCHI=InChI=1S/C18H12N2O5/c1-10-7-16(21)25-18-13(10)5-6-15-17(18)14(9-24-15)19-11-3-2-4-12(8-11)20(22)23/h2-9,19H,1H3 INCHIAUX=GPZZFJZKVHFXBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122071 SCANS=19636 68.995354 2668.0 77.421204 2126.0 104.795486 2276.0 108.99115 3108.0 112.261009 2461.0 114.035347 2449.0 132.990982 2625.0 136.228226 2592.0 142.029877 3554.0 148.991592 2110.0 155.037918 5387.0 155.1008 2384.0 170.988037 3119.0 171.032547 36315.0 192.601517 2478.0 200.035629 7924.0 201.030685 35855.0 211.290375 2623.0 216.990692 2503.0 228.98967 4982.0 232.077911 10050.0 248.071991 2320.0 249.079651 5427.0 260.07196 8408.0 261.080963 5349.0 266.985962 12965.0 276.066559 3396.0 277.076263 4009.0 286.887726 2332.0 288.067932 3683.0 291.078094 2892.0 293.068146 8812.0 294.982269 4110.0 304.06189 4558.0 305.06955 14496.0 307.070862 2793.0 314.987213 13394.0 321.065033 3376.0 325.059143 12132.0 334.974792 19773.0 335.067719 214863.0 349.212158 2388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122072 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S/c1-9-4-3-5-10(6-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=OTWOCXUXCQGJON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122072 SCANS=19637 57.045261 23214.0 58.995548 18854.0 65.038971 3816.0 66.741943 4561.0 67.05455 3857.0 77.652107 3845.0 79.054367 6763.0 82.395927 3878.0 83.024139 4423.0 84.985573 65602.0 86.006187 6717.0 91.054298 97619.0 92.061928 6045.0 93.069847 146870.0 94.040077 6938.0 98.984261 3919.0 103.054062 15401.0 105.069649 45524.0 106.04007 15371.0 107.023903 22560.0 107.04847 7201.0 107.072884 22631.0 108.055641 37235.0 108.080597 17823.0 110.034767 8921.0 111.042664 25047.0 113.016457 3997.0 118.064941 65587.0 120.080688 731347.0 124.050591 40021.0 125.016632 14263.0 126.001289 5729.0 126.012123 18065.0 130.064972 34674.0 131.07283 207486.0 131.083954 7478.0 133.05162 57255.0 134.034958 21088.0 136.211288 3687.0 137.045563 243233.0 139.99118 91332.0 140.027634 20860.0 146.048004 7148.0 146.060028 120281.0 148.075714 48866.0 149.045609 285798.0 150.0121 15733.0 150.053482 406180.0 150.99585 90850.0 151.061279 858818.0 152.026917 33076.0 153.011566 12550.0 153.02301 37697.0 154.007217 25438.0 161.045181 44904.0 162.038147 9778.0 162.053284 205507.0 163.061218 335046.0 168.022293 198333.0 170.037994 41239.0 177.022095 34562.0 179.056046 17750.0 179.102371 4308.0 181.017593 2897086.0 182.025467 22236.0 182.762314 4383.0 183.033005 51620.0 186.03273 30937.0 195.033264 7463550.0 213.043411 80772.0 217.989471 4102.0 222.043747 45135.0 223.028046 9168818.0 236.05983 78774.0 255.091324 4799.0 281.799591 4194.0 297.067902 3779.0 312.091339 46353.0 330.100891 216023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122073 PEPMASS=328.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S/c1-9-4-3-5-10(6-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=OTWOCXUXCQGJON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122073 SCANS=19638 50.45816 2532.0 57.975201 54290.0 59.44495 2717.0 61.987869 5867.0 64.006378 3128.0 65.014267 6489.0 65.998322 14181.0 66.009438 3699.0 68.445534 2391.0 77.451073 2687.0 79.02993 96119.0 92.02549 6569.0 94.121521 2825.0 104.294319 2650.0 106.041 48795.0 115.699989 3038.0 117.193199 2948.0 122.036087 9622.0 131.061127 5459.0 134.023346 72535.0 135.031525 4419.0 137.005951 4089.0 138.01326 39880.0 144.045502 152178.0 144.058167 6017.0 147.031479 38723.0 149.04689 819153.0 152.028915 31912.0 157.980789 3323.0 160.039139 4322.0 162.053802 4166.0 165.042191 16011.0 165.996506 3652.0 176.035965 2757.0 178.033463 54105.0 179.003464 258588.0 179.838089 3079.0 180.011322 1280825.0 181.019089 387778.0 191.947067 6148.0 193.019379 43725.0 193.170883 2818.0 193.192215 2935.0 195.03479 101601.0 211.100708 5520.0 221.014221 76011.0 230.818192 2844.0 239.081985 12002.0 254.10524 113371.0 260.331696 2943.0 270.081696 2841.0 285.08139 4827.0 328.087433 457253.0 342.448364 3038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122074 PEPMASS=352.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S/c1-9-4-3-5-10(6-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=OTWOCXUXCQGJON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122074 SCANS=19639 51.298229 2517.0 63.052971 2698.0 66.380653 2506.0 90.996696 2502.0 92.380234 3969.0 101.926132 2583.0 103.293159 2461.0 105.322502 3585.0 170.057556 5330.0 173.043503 6344.0 181.054459 3430.0 204.007568 92127.0 213.037796 4392.0 215.514145 3159.0 217.015198 6355.0 245.01062 41742.0 350.381989 3842.0 352.083191 4534511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122075 PEPMASS=335.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(4-chlorophenyl)acetylamino]carbamoyl}propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=NN=C(O)Cc1ccc(Cl)cc1 INCHI=InChI=1S/C14H17ClN2O4/c1-2-21-14(20)8-7-12(18)16-17-13(19)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,18)(H,17,19) INCHIAUX=BRDFXYDEIUTGBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122075 SCANS=19640 56.874241 2182.0 61.068211 2457.0 70.721313 2398.0 73.789047 2219.0 82.392616 3070.0 84.959457 2745.0 88.301437 2184.0 103.108566 1971.0 104.275932 3458.0 118.646248 2753.0 128.908829 2506.0 165.062653 5172.0 169.046906 17115.0 295.858002 2315.0 315.945251 2979.0 335.076263 851292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122076 PEPMASS=313.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(4-chlorophenyl)acetylamino]carbamoyl}propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=NN=C(O)Cc1ccc(Cl)cc1 INCHI=InChI=1S/C14H17ClN2O4/c1-2-21-14(20)8-7-12(18)16-17-13(19)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,18)(H,17,19) INCHIAUX=BRDFXYDEIUTGBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122076 SCANS=19641 55.018311 164041.0 59.024311 2723.0 73.028717 524652.0 73.945129 2891.0 84.959961 10570.0 85.028954 2577.0 87.055443 49814.0 89.187492 2629.0 91.039436 5725.0 91.054253 43683.0 92.368141 3170.0 101.023277 2097013.0 104.27552 3229.0 115.050133 534960.0 119.033958 32985.0 125.01516 752888.0 129.054489 1103630.0 133.052032 3637.0 134.971802 3544.0 135.172836 2784.0 142.049683 5930.0 149.022995 16618.0 153.045975 3763.0 161.092087 58746.0 185.047256 21270.0 259.947113 2938.0 266.909821 4045.0 267.052551 147166.0 295.083191 16871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122077 PEPMASS=311.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(4-chlorophenyl)acetylamino]carbamoyl}propanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=NN=C(O)Cc1ccc(Cl)cc1 INCHI=InChI=1S/C14H17ClN2O4/c1-2-21-14(20)8-7-12(18)16-17-13(19)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,18)(H,17,19) INCHIAUX=BRDFXYDEIUTGBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122077 SCANS=19642 64.775124 2816.0 70.029427 45807.0 73.960739 2962.0 96.008926 48107.0 97.016708 10670.0 98.024643 1356214.0 104.293007 3383.0 112.12722 2990.0 113.035591 1098937.0 118.664268 3040.0 118.966164 13353.0 125.016197 5976.0 129.006622 97660.0 130.074081 2497.0 131.0466 18538.0 139.015289 10287.0 146.961151 129507.0 150.995514 245344.0 174.938705 5676.0 174.956055 166263.0 183.704041 2746.0 202.845078 2499.0 242.943283 21182.0 265.038422 1214459.0 311.079773 15766.0 371.214935 2598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122078 PEPMASS=347.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-{N-[2-(4-chlorophenyl)acetylamino]carbamoyl}propanoate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(O)=NN=C(O)Cc1ccc(Cl)cc1 INCHI=InChI=1S/C14H17ClN2O4/c1-2-21-14(20)8-7-12(18)16-17-13(19)9-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3,(H,16,18)(H,17,19) INCHIAUX=BRDFXYDEIUTGBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122078 SCANS=19643 54.88615 1922.0 55.756008 1933.0 57.650459 1958.0 63.93502 2310.0 69.110077 2190.0 69.189232 2214.0 70.615982 1963.0 70.936737 2358.0 73.961746 2171.0 86.293137 2326.0 88.646339 2234.0 98.024582 53877.0 112.151337 2219.0 113.035606 38123.0 145.193924 2142.0 150.995712 9164.0 209.841614 4516.0 231.344803 2419.0 265.037994 70365.0 311.08017 3777.0 322.16748 2344.0 334.727722 2457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122079 PEPMASS=395.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 INCHIAUX=BOJKULTULYSRAS-OTESTREVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122079 SCANS=19644 50.65163 2260.0 52.65807 2275.0 69.387398 2146.0 72.79274 2302.0 79.624969 2116.0 82.409264 2600.0 89.765289 2109.0 118.668053 3141.0 203.290375 2223.0 287.201843 60775.0 321.073975 2450.0 331.19162 126801.0 349.202637 4852.0 395.205231 3002.0 395.283447 2486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122080 PEPMASS=333.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 INCHIAUX=BOJKULTULYSRAS-OTESTREVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122080 SCANS=19645 53.039009 4777.0 55.01833 4085.0 55.05468 21697.0 57.033909 2841.0 57.070259 5045.0 57.614449 2585.0 65.038872 6432.0 67.054626 102857.0 69.033989 12389.0 69.070251 57598.0 79.054482 92537.0 81.070129 141935.0 83.049278 28770.0 83.085587 14738.0 91.054367 136760.0 91.895302 3172.0 93.033577 4223.0 93.069977 160573.0 95.049072 17111.0 95.085571 138679.0 97.064842 30816.0 103.053818 12833.0 105.069847 242922.0 107.048988 4817.0 107.08548 132545.0 109.028587 5616.0 109.065041 27316.0 109.101143 82518.0 111.044022 54779.0 111.080383 185016.0 111.08918 5921.0 113.023354 4878.0 115.0392 11846.0 115.054062 12038.0 116.061417 3227.0 117.069679 90930.0 119.048866 3164.0 119.085403 220541.0 121.064621 13581.0 121.101112 108359.0 123.080101 13526.0 123.116417 25037.0 125.060097 4254.0 127.374687 3029.0 128.061966 24024.0 129.055038 9932.0 129.069824 58592.0 130.077576 15115.0 131.085449 145529.0 133.064682 3703.0 133.101074 160335.0 135.043869 5462.0 135.080475 21425.0 135.116562 23517.0 137.060272 4633.0 137.096558 21504.0 139.075516 3197.0 139.111847 4624.0 141.069473 20248.0 142.077927 24996.0 143.085434 75379.0 144.093109 13981.0 145.064072 13276.0 145.10112 364688.0 146.108871 6203.0 147.079849 13744.0 147.116699 249989.0 148.123795 3345.0 149.058868 4052.0 149.09613 19288.0 149.132248 18805.0 151.075851 3821.0 151.111649 6979.0 153.069977 4242.0 154.077225 6941.0 155.085617 45067.0 156.093399 14347.0 157.063934 4512.0 157.100983 65520.0 158.109039 6063.0 159.080383 15248.0 159.116699 86837.0 161.09642 11506.0 161.132034 35973.0 163.075089 11536.0 163.110901 5812.0 163.147324 4938.0 163.772079 3078.0 165.069702 5404.0 166.078186 4603.0 167.085403 21750.0 168.093292 4820.0 169.100922 48859.0 171.080765 6245.0 171.116348 46985.0 172.124908 11339.0 173.059769 3335.0 173.096451 12038.0 173.132584 48922.0 174.139389 3827.0 175.075424 5254.0 175.113007 8549.0 175.147964 218581.0 176.155182 12799.0 177.090652 18761.0 177.163696 17534.0 179.08667 3721.0 180.092758 3525.0 181.101181 25962.0 182.10968 5221.0 183.080826 4594.0 183.116913 29851.0 185.095627 12781.0 185.132599 22445.0 187.074936 15246.0 187.111755 4944.0 187.147995 209182.0 188.155289 11130.0 189.090637 16429.0 191.10614 11882.0 191.142517 26540.0 195.117355 22541.0 197.095856 3473.0 197.132126 13941.0 199.075684 4956.0 199.112228 4214.0 199.148193 4513.0 201.090607 17048.0 201.164001 3551.0 203.105896 24080.0 205.08548 3378.0 205.158539 143902.0 207.101135 12649.0 209.095352 4196.0 209.13237 12686.0 211.147156 24940.0 213.090546 6785.0 213.128632 3435.0 213.163757 16949.0 215.106644 22619.0 217.122375 6643.0 221.117035 15979.0 227.106888 29088.0 229.122253 13162.0 241.122086 27834.0 245.114563 3624.0 251.178909 5086.0 255.137039 35082.0 256.518677 2907.0 257.153229 116975.0 269.1539 6824.0 269.187347 4662.0 273.147247 5438.0 275.164551 30198.0 279.172211 3375.0 285.184601 151627.0 287.198517 7021.0 297.184692 127999.0 303.194794 78723.0 315.195068 161236.0 333.205475 436158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122081 PEPMASS=385.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 INCHIAUX=BOJKULTULYSRAS-OTESTREVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122081 SCANS=19646 53.02771 2240.0 54.176109 2118.0 56.422699 2007.0 66.754128 2789.0 68.437523 2192.0 73.965141 3293.0 82.41082 3110.0 112.985474 29738.0 156.550537 2376.0 208.781738 11224.0 243.881195 3616.0 261.890717 9532.0 304.999603 2382.0 323.346069 2544.0 385.178589 45966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122082 PEPMASS=373.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Andrographolide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O INCHI=InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 INCHIAUX=BOJKULTULYSRAS-OTESTREVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122082 SCANS=19647 92.380569 2734.0 104.289352 3529.0 118.658447 2633.0 133.025696 4092.0 210.882675 2516.0 284.485382 2357.0 343.167419 2676.0 348.014313 2392.0 373.197906 503915.0 391.209839 17520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122083 PEPMASS=494.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C22H26BrNO5S/c1-4-30-9-8-29-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=CUFTURFAMUTMKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122083 SCANS=19648 52.490742 2717.0 61.01125 46773.0 68.597794 2687.0 78.918602 2539669.0 89.109238 2952.0 92.384468 4359.0 92.391006 3019.0 130.065933 7617.0 136.0392 3567.0 146.061111 14257.0 148.040253 21887.0 151.773575 2876.0 152.770844 3710.0 158.060959 76413.0 160.076813 223570.0 162.055664 16267.0 174.055817 19615.0 185.932175 748781.0 186.055618 4615.0 188.034805 3233.0 191.060211 3373.0 200.955597 303196.0 203.059326 13244.0 204.066498 44577.0 210.004196 4236.0 210.02269 4569.0 235.048004 19096.0 264.065094 4638.0 265.073456 19495.0 266.082611 4464.0 292.06311 4233.0 292.100708 122300.0 293.068939 4478.0 343.437195 3235.0 346.010254 4076.0 371.986847 4351.0 388.018463 38400.0 406.031586 4390.0 494.06424 1419560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122084 PEPMASS=540.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-ethylthioethyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C22H26BrNO5S/c1-4-30-9-8-29-22(27)18-12(2)24-15-6-5-7-16(25)20(15)19(18)13-10-14(23)21(26)17(11-13)28-3/h10-11,19,24,26H,4-9H2,1-3H3 INCHIAUX=CUFTURFAMUTMKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122084 SCANS=19649 78.918671 51834.0 118.667923 3618.0 125.334938 2571.0 160.076797 4539.0 185.931747 17388.0 204.066452 2778.0 207.800659 16961.0 212.055801 2881.0 231.704407 2668.0 494.064819 55164.0 598.974304 2956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122085 PEPMASS=566.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1NSO0W CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC INCHI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1 INCHIAUX=MLKLDGSYMHFAOC-AREMUKBSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122085 SCANS=19650 55.15638 100010.0 56.05027 606448.0 57.070671 732415.0 58.06625 158894.0 60.081478 11687273.0 66.726357 156619.0 67.054802 199995.0 70.065971 105941.0 71.073624 4508657.0 71.077843 198707.0 71.085991 941152.0 78.330467 116703.0 81.070381 826325.0 82.378616 157901.0 83.496689 118406.0 85.101807 258692.0 86.096977 52929984.0 92.356598 162461.0 95.086166 780945.0 98.984589 4010618.0 104.107277 2826554.0 124.999939 36952572.0 150.490173 145479.0 184.073257 123340312.0 184.719147 153943.0 220.597275 140527.0 354.400757 132779.0 394.236877 131031.0 549.416748 119867.0 566.28363 195624.0 566.380615 5468758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122086 PEPMASS=588.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1NSO0W CollisionEnergy:205060 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC INCHI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1 INCHIAUX=MLKLDGSYMHFAOC-AREMUKBSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122086 SCANS=19651 53.002819 11371.0 53.880951 4494.0 55.054909 25803.0 56.050121 49057.0 57.07058 433796.0 65.039558 4823.0 66.328911 4722.0 67.054916 148546.0 69.070442 62520.0 70.065659 6040.0 70.622513 5043.0 71.073631 242160.0 71.086159 645608.0 79.054916 10277.0 81.070442 345273.0 83.086067 23320.0 85.065239 6838.0 85.101723 333907.0 86.09697 1061030.0 95.085983 420867.0 97.102013 6532.0 98.984383 7484.0 125.000267 33563.0 137.132706 11591.0 146.981705 1185699.0 155.143295 42923.0 163.015289 33407.0 164.993286 10749.0 184.733353 4705.0 188.008453 9848.0 198.120728 4927.0 213.769104 5009.0 266.205017 5248.0 277.904602 5316.0 287.262268 4644.0 357.143341 32878.0 383.315033 302658.0 394.236023 10330.0 405.296875 763201.0 416.216522 26174.0 418.181763 5671.0 428.016113 4830.0 431.287872 5021.0 453.664703 5130.0 529.289673 1185963.0 588.362793 1184645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122087 PEPMASS=600.344 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1NSO0W CollisionEnergy:205060 [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC INCHI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1 INCHIAUX=MLKLDGSYMHFAOC-AREMUKBSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122087 SCANS=19652 50.243408 2685.0 66.738609 3011.0 78.9589 67771.0 83.111076 2794.0 92.373543 3787.0 118.510948 3149.0 128.461792 2600.0 168.043396 17546.0 171.139191 892418.0 180.799484 2926.0 224.069519 9562.0 372.791351 3378.0 378.206329 6520.0 396.216797 29358.0 550.35199 411871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122088 PEPMASS=485.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(3,4-dimethoxyphenyl)-2-oxoethylthio]-4-(4-fluorophenyl)-6-phenylpyridine -3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)cc1OC INCHI=InChI=1S/C28H21FN2O3S/c1-33-26-13-10-20(14-27(26)34-2)25(32)17-35-28-23(16-30)22(18-8-11-21(29)12-9-18)15-24(31-28)19-6-4-3-5-7-19/h3-15H,17H2,1-2H3 INCHIAUX=ZAZYRSDPAJXQGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122088 SCANS=19653 53.039051 25484.0 55.018101 3172.0 63.542019 3724.0 65.038879 7872.0 66.046753 22232.0 77.03894 3128.0 78.046654 6678.0 79.054512 57164.0 79.91375 3017.0 80.062149 17889.0 81.070084 6829.0 82.417389 3356.0 89.039139 3864.0 91.054321 71551.0 91.682968 3231.0 94.041367 35451.0 95.048897 14805.0 98.035767 4508.0 105.033081 6856.0 106.040939 12126.0 107.049049 155964.0 108.056839 71098.0 109.028488 13784.0 109.06456 29175.0 118.041267 5043.0 119.049004 15986.0 121.027977 5362.0 121.064552 6018.0 122.035889 33404.0 126.031258 5540.0 135.044052 51361.0 136.051712 44858.0 138.067505 13821.0 140.048904 3455.0 147.043442 5435.0 148.051437 15795.0 151.075256 734993.0 155.070328 21405.0 161.366257 3104.0 165.054398 428796.0 167.184479 3414.0 179.071121 6202.0 180.077789 17585.0 197.051941 3823.0 213.718307 4138.0 214.010696 10964.0 216.026947 22265.0 223.033829 3725.0 233.075317 27786.0 235.079483 4392.0 237.09581 3321.0 240.079956 6328.0 241.022598 47046.0 242.030685 13302.0 245.017242 3713.0 245.063583 12132.0 246.070496 19105.0 258.071259 46418.0 259.033356 38213.0 259.079224 24976.0 260.086578 18177.0 261.094604 6583.0 263.125305 3600.0 265.046631 3254.0 265.077179 4808.0 273.011841 4616.0 273.08139 106034.0 275.097534 28355.0 284.073853 71596.0 285.081879 94315.0 286.089539 444812.0 287.097443 31415.0 291.050934 7527.0 292.058929 55720.0 296.272522 3265.0 299.063599 4540.0 303.052826 7163.0 303.091949 13420.0 305.054504 20581.0 306.065338 4299.0 307.068848 14991.0 317.053162 64625.0 318.018799 7960.0 318.061371 261015.0 319.069336 1026643.0 342.163147 4000.0 347.064209 497483.0 409.081696 4043.0 423.095703 5879.0 451.088959 40178.0 485.132111 1395985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122089 PEPMASS=507.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-(3,4-dimethoxyphenyl)-2-oxoethylthio]-4-(4-fluorophenyl)-6-phenylpyridine -3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)cc1OC INCHI=InChI=1S/C28H21FN2O3S/c1-33-26-13-10-20(14-27(26)34-2)25(32)17-35-28-23(16-30)22(18-8-11-21(29)12-9-18)15-24(31-28)19-6-4-3-5-7-19/h3-15H,17H2,1-2H3 INCHIAUX=ZAZYRSDPAJXQGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122089 SCANS=19654 63.925091 2531.0 66.754372 3014.0 73.000999 2610.0 92.391983 3544.0 114.196953 2692.0 116.109802 2975.0 192.560623 3063.0 224.493042 4119.0 352.378265 3220.0 418.039856 3244.0 474.137054 4988.0 507.11438 4593414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122090 PEPMASS=483.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-(3,4-dimethoxyphenyl)-2-oxoethylthio]-4-(4-fluorophenyl)-6-phenylpyridine -3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)cc1OC INCHI=InChI=1S/C28H21FN2O3S/c1-33-26-13-10-20(14-27(26)34-2)25(32)17-35-28-23(16-30)22(18-8-11-21(29)12-9-18)15-24(31-28)19-6-4-3-5-7-19/h3-15H,17H2,1-2H3 INCHIAUX=ZAZYRSDPAJXQGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122090 SCANS=19655 108.248756 2654.0 118.031487 2583.0 123.009109 4144.0 125.574677 2388.0 129.423798 2613.0 194.011063 2543.0 209.832535 3935.0 209.851913 6018.0 228.558487 2969.0 266.989105 2892.0 317.055847 13603.0 318.062775 27915.0 356.974945 2951.0 442.974487 3143.0 452.063232 3019.0 462.983948 2975.0 482.986481 16313.0 483.116577 49637.0 544.977783 2539.0 599.328491 2583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122091 PEPMASS=402.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-furylcarbonyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc12 INCHI=InChI=1S/C19H19N3O5S/c1-13-11-18(23)20-16-5-4-14(12-15(13)16)28(25,26)22-8-6-21(7-9-22)19(24)17-3-2-10-27-17/h2-5,10-12H,6-9H2,1H3,(H,20,23) INCHIAUX=BPTALPXCCGYQLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122091 SCANS=19656 68.049873 111019.0 69.057564 37823.0 70.261589 3012.0 79.054527 17154.0 81.699303 2616.0 83.013237 7092.0 83.060577 79020.0 84.06842 97035.0 92.367279 2990.0 95.012848 1314605.0 103.054047 35197.0 106.064934 47244.0 112.039452 18288.0 113.023048 2659.0 115.054192 18921.0 118.065269 6344.0 120.044144 5457.0 130.065109 890330.0 131.049026 5032.0 134.059998 56880.0 136.198242 3103.0 137.558289 2802.0 138.055496 4992.0 141.648102 3363.0 145.287888 3053.0 146.059814 84442.0 146.488892 3031.0 158.059937 284981.0 159.067383 3893.0 159.765045 3055.0 162.054718 36425.0 174.054871 376172.0 175.437317 2818.0 176.07077 24446.0 179.081345 142198.0 186.05452 39811.0 186.067917 25879.0 191.057388 127881.0 202.301773 3143.0 222.021698 222926.0 224.036865 4276.0 243.043152 5329.0 352.095825 49313.0 402.111298 1029269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122092 PEPMASS=400.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-furylcarbonyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc12 INCHI=InChI=1S/C19H19N3O5S/c1-13-11-18(23)20-16-5-4-14(12-15(13)16)28(25,26)22-8-6-21(7-9-22)19(24)17-3-2-10-27-17/h2-5,10-12H,6-9H2,1H3,(H,20,23) INCHIAUX=BPTALPXCCGYQLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122092 SCANS=19657 57.085571 2511.0 60.097092 2695.0 69.821259 2586.0 72.734962 2464.0 75.950241 2628.0 92.377907 3565.0 108.04567 5400.0 114.407768 2412.0 126.877083 2870.0 131.634247 2595.0 132.045212 11810.0 133.053055 3887.0 136.040359 4442.0 143.43338 2340.0 158.060547 19676.0 160.040375 511036.0 160.236099 2747.0 161.048035 17755.0 173.048141 273333.0 188.034943 12810.0 222.021545 4383.0 235.881882 2701.0 395.136932 3026.0 400.097229 614758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122093 PEPMASS=424.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-furylcarbonyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc12 INCHI=InChI=1S/C19H19N3O5S/c1-13-11-18(23)20-16-5-4-14(12-15(13)16)28(25,26)22-8-6-21(7-9-22)19(24)17-3-2-10-27-17/h2-5,10-12H,6-9H2,1H3,(H,20,23) INCHIAUX=BPTALPXCCGYQLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122093 SCANS=19658 51.024719 2559.0 56.641071 2524.0 57.287411 2823.0 59.477589 3228.0 82.392677 3219.0 86.524513 2739.0 95.012711 3422.0 110.242447 2740.0 121.681213 2366.0 136.204834 2432.0 180.001114 2586.0 208.113327 6833.0 217.024796 2328.0 264.547394 2479.0 337.437592 3139.0 424.092926 1203608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122094 PEPMASS=801.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-{[4-(2-furylcarbonyl)piperazinyl]sulfonyl}-4-methylhydroquinolin-2-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)nc2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc12 INCHI=InChI=1S/C19H19N3O5S/c1-13-11-18(23)20-16-5-4-14(12-15(13)16)28(25,26)22-8-6-21(7-9-22)19(24)17-3-2-10-27-17/h2-5,10-12H,6-9H2,1H3,(H,20,23) INCHIAUX=BPTALPXCCGYQLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122094 SCANS=19659 56.07156 2981.0 67.475937 2808.0 73.95153 4115.0 79.246933 3265.0 81.000122 3619.0 81.414597 3462.0 94.986549 3052.0 152.713165 3737.0 157.145798 3471.0 160.040405 107879.0 161.04834 3811.0 173.048004 59378.0 197.637421 3458.0 207.868164 10383.0 207.891327 9246.0 400.09726 172416.0 427.601501 4105.0 800.03772 3447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122095 PEPMASS=612.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(1,2-dimethylindol-3-yl)ethyl]-2-{4-[4-methyl-3-(piperidylsulfonyl)phenyl ]-1-oxo(2-hydrophthalazin-2-yl)}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nn(CC(O)=NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C34H37N5O4S/c1-23-15-16-25(21-31(23)44(42,43)38-19-9-4-10-20-38)33-28-12-5-6-13-29(28)34(41)39(36-33)22-32(40)35-18-17-26-24(2)37(3)30-14-8-7-11-27(26)30/h5-8,11-16,21H,4,9-10,17-20,22H2,1-3H3,(H,35,40) INCHIAUX=VSILYUGWCLYFCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122095 SCANS=19660 53.53801 4354.0 55.054729 40996.0 56.049961 233505.0 57.070259 6042.0 65.038872 5629.0 67.054733 39361.0 69.070183 26634.0 70.065613 35473.0 82.065247 25480.0 83.07299 5736.0 84.080994 2685379.0 84.281082 5134.0 85.088753 131155.0 86.096619 59443.0 87.136002 4543.0 88.772667 4422.0 89.03846 6536.0 91.054329 35638.0 92.409157 5999.0 98.096443 47395.0 103.054176 5590.0 105.033348 10853.0 105.069969 4759.0 108.857063 4516.0 115.054108 8109.0 116.049294 34276.0 117.078789 5052.0 118.064957 4824.0 121.194649 5463.0 128.060852 7702.0 130.028671 282366.0 130.064728 18029.0 131.072876 24630.0 131.085312 26139.0 132.04805 42243.0 134.059738 6549.0 137.66832 6172.0 138.173141 4533.0 141.070129 6940.0 144.080673 31964.0 145.088562 5179.0 146.059601 7847.0 148.042252 70527.0 156.080597 85333.0 157.08847 903677.0 158.096405 95209.0 159.099426 31529.0 165.069824 41134.0 169.051376 9107.0 170.095978 41830.0 171.10408 179473.0 171.53154 5134.0 172.111877 4075649.0 178.076996 8015.0 180.080963 11059.0 182.096603 5278.0 183.053543 5297.0 183.901154 5079.0 189.138306 30049.0 191.072098 9523.0 192.080444 38560.0 194.096252 45777.0 195.080582 5373.0 204.080734 30596.0 206.060349 4668.0 208.075378 39681.0 210.090912 26843.0 218.083603 78347.0 219.091599 377020.0 220.075073 128787.0 220.099106 54221.0 221.070389 24605.0 221.107315 19436.0 222.091431 122205.0 229.075851 33945.0 231.092438 6862.0 232.074631 17908.0 232.099106 6435.0 233.070526 342764.0 234.077881 103438.0 235.049652 81023.0 235.086563 26969.0 236.058563 53435.0 237.076889 29307.0 237.102737 17806.0 238.032684 10259.0 238.085907 20140.0 245.069885 31783.0 246.049225 8694.0 246.078415 451595.0 247.086212 5997743.0 248.093933 442627.0 248.123703 12111.0 249.101837 368936.0 250.07225 9683.0 251.081421 24003.0 253.072769 7563.0 255.033905 9224.0 261.065186 74241.0 261.091644 15396.0 262.072754 171117.0 263.080719 112203.0 264.087952 11432.0 265.047119 5988.0 265.096863 238843.0 267.114838 13219.0 275.087433 4792.0 276.112457 31691.0 278.067627 29749.0 279.076599 33268.0 280.083466 30791.0 282.104553 5495.0 284.035614 34960.0 286.053528 5528.0 288.113037 6452.0 293.036926 11159.0 311.047791 108216.0 313.063019 21933.0 316.146759 8386.0 330.158325 9131.0 332.174866 24187.0 369.124207 5632.0 396.137054 1502331.0 424.131714 5722343.0 437.163513 215024.0 437.230957 8607.0 594.251465 9051.0 595.234192 5439.0 612.262817 797428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122096 PEPMASS=634.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(1,2-dimethylindol-3-yl)ethyl]-2-{4-[4-methyl-3-(piperidylsulfonyl)phenyl ]-1-oxo(2-hydrophthalazin-2-yl)}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nn(CC(O)=NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C34H37N5O4S/c1-23-15-16-25(21-31(23)44(42,43)38-19-9-4-10-20-38)33-28-12-5-6-13-29(28)34(41)39(36-33)22-32(40)35-18-17-26-24(2)37(3)30-14-8-7-11-27(26)30/h5-8,11-16,21H,4,9-10,17-20,22H2,1-3H3,(H,35,40) INCHIAUX=VSILYUGWCLYFCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122096 SCANS=19661 67.649963 3438.0 69.437027 3008.0 73.818367 3422.0 96.182243 3532.0 97.649223 2843.0 132.797989 3147.0 148.095291 3042.0 149.075638 3366.0 157.088547 28734.0 158.056747 5031.0 171.104843 7286.0 172.11203 135062.0 172.129028 5123.0 271.084076 15591.0 299.079315 7396.0 328.10498 14497.0 485.192841 58406.0 569.246704 3796.0 630.136475 4690.0 634.245361 4527329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122097 PEPMASS=656.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(1,2-dimethylindol-3-yl)ethyl]-2-{4-[4-methyl-3-(piperidylsulfonyl)phenyl ]-1-oxo(2-hydrophthalazin-2-yl)}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nn(CC(O)=NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C34H37N5O4S/c1-23-15-16-25(21-31(23)44(42,43)38-19-9-4-10-20-38)33-28-12-5-6-13-29(28)34(41)39(36-33)22-32(40)35-18-17-26-24(2)37(3)30-14-8-7-11-27(26)30/h5-8,11-16,21H,4,9-10,17-20,22H2,1-3H3,(H,35,40) INCHIAUX=VSILYUGWCLYFCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122097 SCANS=19662 93.129631 2515.0 104.326317 2782.0 112.985657 13048.0 220.076584 3976.0 223.084 2939.0 229.860489 3024.0 238.085709 3228.0 248.960815 3229.0 279.293579 3122.0 284.038055 3666.0 610.250977 3480.0 926.469116 3313.0 1183.679077 3533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122098 PEPMASS=646.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(1,2-dimethylindol-3-yl)ethyl]-2-{4-[4-methyl-3-(piperidylsulfonyl)phenyl ]-1-oxo(2-hydrophthalazin-2-yl)}acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-c2nn(CC(O)=NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1 INCHI=InChI=1S/C34H37N5O4S/c1-23-15-16-25(21-31(23)44(42,43)38-19-9-4-10-20-38)33-28-12-5-6-13-29(28)34(41)39(36-33)22-32(40)35-18-17-26-24(2)37(3)30-14-8-7-11-27(26)30/h5-8,11-16,21H,4,9-10,17-20,22H2,1-3H3,(H,35,40) INCHIAUX=VSILYUGWCLYFCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122098 SCANS=19663 63.367809 2489.0 74.260963 2593.0 79.198486 2553.0 136.267136 2615.0 144.663834 2894.0 304.917389 3409.0 324.076294 3475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122099 PEPMASS=515.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[5-(4-fluorophenoxy)-3-nitrophenyl ]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1 INCHI=InChI=1S/C28H21FN2O7/c1-36-24-11-19(12-25(16-24)37-2)27(32)17-3-5-18(6-4-17)28(33)30-21-13-22(31(34)35)15-26(14-21)38-23-9-7-20(29)8-10-23/h3-16H,1-2H3,(H,30,33) INCHIAUX=KKHNPTQFPOSWDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122099 SCANS=19664 50.03788 2843.0 53.364929 2739.0 65.425873 2515.0 69.034157 3353.0 88.019333 22106.0 89.998383 25340.0 92.995522 3392.0 95.013321 3525.0 104.318077 3626.0 107.013847 11227.0 108.021767 13527.0 111.025047 18085.0 118.96608 3773.0 123.008751 4855.0 125.02459 20529.0 129.268616 2828.0 135.008896 47223.0 143.050293 14444.0 145.029922 11990.0 145.065155 4434.0 146.961334 79981.0 148.003082 3771.0 155.05043 17138.0 158.03685 4201.0 167.050323 37174.0 169.029587 3640.0 170.037842 3472.0 171.045319 29967.0 173.025009 4774.0 174.882614 3265.0 174.956238 71240.0 179.010284 33835.0 182.037704 57852.0 183.04538 100828.0 185.024734 4948.0 186.032028 15070.0 187.040268 32517.0 197.026199 20504.0 198.03421 17724.0 199.041595 6114.0 210.03241 27346.0 211.040298 163627.0 213.019684 17566.0 214.028091 29085.0 215.038574 32594.0 226.028809 5671.0 242.02623 29393.0 242.943832 52954.0 244.041809 52928.0 245.037155 51468.0 247.05188 4818.0 248.035049 4820.0 273.029633 7247.0 310.93158 13344.0 320.072876 14010.0 321.067749 20571.0 340.983032 3187.0 353.828125 3395.0 360.051453 3002.0 426.07666 6223.0 428.975952 4700.0 438.076447 6341.0 454.069031 4351.0 455.072113 6123.0 456.075928 33062.0 457.085571 14155.0 468.080933 4381.0 471.103119 23616.0 484.07074 22996.0 485.079498 404402.0 494.972137 4276.0 499.092529 28319.0 500.099731 4049.0 515.126587 1423790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122100 PEPMASS=517.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[5-(4-fluorophenoxy)-3-nitrophenyl ]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1 INCHI=InChI=1S/C28H21FN2O7/c1-36-24-11-19(12-25(16-24)37-2)27(32)17-3-5-18(6-4-17)28(33)30-21-13-22(31(34)35)15-26(14-21)38-23-9-7-20(29)8-10-23/h3-16H,1-2H3,(H,30,33) INCHIAUX=KKHNPTQFPOSWDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122100 SCANS=19665 53.039082 15771.0 65.039009 5194.0 76.031021 6002.0 79.018204 4123.0 79.054573 13370.0 81.033852 5764.0 91.054642 21380.0 92.025887 5404.0 92.383888 3408.0 94.041618 5185.0 95.049294 6094.0 103.018097 3416.0 105.033417 18477.0 109.064857 28146.0 121.028709 13442.0 122.036423 34205.0 125.059731 14163.0 127.053963 3937.0 132.020325 25871.0 135.055237 5534.0 136.015701 260587.0 137.059875 3357.0 151.039444 4297.0 152.062347 31048.0 153.069992 76709.0 155.04924 11917.0 165.054855 348478.0 165.068085 12304.0 166.064697 3877.0 168.041855 27902.0 168.05658 8380.0 169.06517 13892.0 171.060516 14401.0 172.068527 44647.0 181.064407 30327.0 183.044357 66617.0 183.079773 4364.0 194.060608 3996.0 197.060257 50974.0 198.067917 49441.0 199.055252 39502.0 199.073334 3808.0 209.077591 5193.0 211.039124 209462.0 211.074783 7616.0 212.04538 6819.0 213.054749 12908.0 220.068893 3709.0 221.075607 4646.0 225.054779 28845.0 226.062592 127703.0 227.070419 28803.0 228.041718 4535.0 228.080597 4474.0 230.057602 38022.0 233.07608 18748.0 237.065567 20372.0 239.035538 3804.0 241.085953 33903.0 242.057175 102119.0 245.080627 4816.0 248.087677 33150.0 249.069946 7020.0 254.058258 7305.0 255.065094 19261.0 258.048492 5145.0 258.075439 5287.0 269.080841 182716.0 269.113556 6469.0 270.084534 16803.0 276.081543 45037.0 277.090057 15926.0 287.072418 4175.0 304.076691 13398.0 337.073944 17864.0 379.072479 4499.0 394.967407 2978.0 397.083191 343371.0 502.11441 3388.0 517.140686 546917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122101 PEPMASS=1031.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{4-[(3,5-dimethoxyphenyl)carbonyl]phenyl}-N-[5-(4-fluorophenoxy)-3-nitrophenyl ]carboxamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1 INCHI=InChI=1S/C28H21FN2O7/c1-36-24-11-19(12-25(16-24)37-2)27(32)17-3-5-18(6-4-17)28(33)30-21-13-22(31(34)35)15-26(14-21)38-23-9-7-20(29)8-10-23/h3-16H,1-2H3,(H,30,33) INCHIAUX=KKHNPTQFPOSWDR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122101 SCANS=19666 82.413544 5685.0 82.757217 5216.0 88.0187 27954.0 89.998672 41485.0 95.013573 6268.0 104.304703 6062.0 107.013817 8758.0 108.021477 21864.0 111.025391 42045.0 123.008492 23038.0 125.024147 30808.0 135.008926 97325.0 139.055054 6152.0 143.050049 33139.0 145.029251 21087.0 151.196701 5165.0 154.042709 5235.0 155.050934 46968.0 158.008438 5464.0 158.038254 8608.0 167.050293 58470.0 169.029099 7313.0 170.037537 10242.0 171.04567 71372.0 173.025116 9565.0 173.059875 5414.0 179.010284 66895.0 182.03746 96015.0 183.029358 8424.0 183.045547 188625.0 186.031784 22853.0 187.039978 51459.0 195.044266 6679.0 197.025009 50441.0 198.033249 29652.0 199.0401 8788.0 200.052353 7322.0 210.033112 45323.0 211.040436 334055.0 213.019867 45908.0 214.027939 57841.0 215.038376 56237.0 226.027649 10767.0 227.033905 10984.0 228.04567 5929.0 242.02623 60872.0 244.041687 106601.0 245.036743 122919.0 263.446747 6281.0 273.031738 31081.0 314.045288 6745.0 320.073517 25415.0 321.068115 24939.0 332.058105 8068.0 345.048737 6289.0 410.082367 8041.0 426.078186 6417.0 438.077515 33680.0 454.075409 11950.0 455.07312 26111.0 456.076202 61812.0 457.082275 42861.0 469.084869 5489.0 471.099548 104020.0 472.10788 7922.0 484.069519 62646.0 485.079559 1581774.0 499.095215 147183.0 500.099548 8347.0 515.126526 3823510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122102 PEPMASS=347.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-naphthyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitril e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc2ccccc12 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(14-7-3-5-11-4-1-2-6-13(11)14)19-18(26-20(15)22)16(24)8-12(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=DCECXXVEKNNRNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122102 SCANS=19667 51.107941 3293.0 55.01828 69159.0 67.018227 94563.0 68.997589 33982.0 69.03392 3632.0 71.013184 7417.0 75.63842 2790.0 77.532997 3211.0 83.013077 37192.0 85.028252 3549.0 90.033188 3196.0 95.012604 21039.0 97.028297 4687.0 101.023293 38258.0 103.053978 23188.0 111.007294 4807.0 118.012932 3210.0 118.646622 3978.0 128.061691 12089.0 135.019028 23923.0 141.069443 14671.0 143.033356 6914.0 145.064331 17992.0 152.061508 22398.0 153.069717 26942.0 154.063461 5696.0 154.329086 2841.0 155.048584 62979.0 155.060623 13182.0 163.053787 18047.0 165.069611 70611.0 166.077347 4229.0 167.049103 16227.0 168.056625 5972.0 169.064377 16944.0 173.034317 13781.0 174.018372 5946.0 174.042007 3357.0 176.062271 13755.0 177.057022 3537.0 177.069916 50493.0 177.768219 3591.0 178.064209 16346.0 178.077835 18833.0 179.048676 142319.0 179.085083 68953.0 180.056366 18756.0 180.080322 7098.0 181.064362 37851.0 189.06958 165265.0 190.064178 274968.0 191.048218 16679.0 191.069504 13442.0 191.087677 44787.0 192.059677 3339.0 192.080063 28339.0 193.065506 26686.0 197.061798 3968.0 201.02919 4914.0 201.05397 8631.0 202.061707 114981.0 202.081284 19169.0 203.048309 27594.0 203.087357 77865.0 204.056702 25434.0 204.080414 103829.0 205.061813 160617.0 206.05748 26369.0 206.095413 4667.0 207.045227 33175.0 207.080322 43342.0 211.737549 3747.0 213.069839 22184.0 214.064377 76759.0 215.072144 22403.0 216.082382 63683.0 217.066742 30448.0 217.091415 39466.0 218.056595 73054.0 218.076279 19013.0 219.040588 26561.0 219.090408 59024.0 220.050003 12097.0 220.075043 113895.0 221.05957 6256.0 225.054733 33206.0 226.064468 3549.0 227.048874 16543.0 227.072586 110274.0 228.080383 215875.0 229.066055 50906.0 230.059509 363507.0 230.096832 54456.0 231.04039 6360.0 231.0681 59550.0 231.08876 9109.0 232.052368 4224.0 232.075272 120631.0 233.057693 22990.0 233.08493 5644.0 234.068115 3600.0 234.09166 4955.0 235.076767 27434.0 236.068405 6578.0 237.040878 7045.0 238.064545 16792.0 240.080399 42932.0 241.06662 4154.0 242.058746 5785.0 242.084106 6558.0 243.06749 97813.0 243.091827 12551.0 244.075516 99090.0 245.069519 94876.0 245.108002 7445.0 246.054581 182743.0 246.090378 46309.0 246.239777 3283.0 247.083847 57536.0 248.069901 38137.0 249.054581 3805.0 254.059067 42591.0 254.083817 3137.0 255.043472 20744.0 255.069778 3597.0 255.092422 30335.0 256.074982 304146.0 257.058319 36767.0 257.086243 21222.0 258.055969 11144.0 258.090393 55863.0 259.058289 24621.0 260.069733 47468.0 263.069672 94974.0 264.077606 49784.0 267.066742 14209.0 268.074921 5192.0 269.069153 4699.0 270.054413 26921.0 271.05899 12555.0 271.089111 32492.0 272.069946 124316.0 273.054047 23178.0 273.078064 18786.0 274.049164 23785.0 274.085388 51639.0 275.069214 17360.0 281.079651 6724.0 282.083862 19150.0 283.060791 15784.0 283.087738 13543.0 284.069733 133199.0 285.078766 16983.0 286.085999 56823.0 287.081177 20439.0 289.097137 6864.0 292.060089 20148.0 296.069031 17205.0 299.057404 16628.0 300.064056 5607.0 301.067993 39811.0 301.106659 4389.0 302.080597 364896.0 303.063202 4766.0 304.097198 11473.0 311.081696 11401.0 312.065033 78222.0 313.073578 14205.0 319.105927 4244.0 329.096252 29300.0 330.075378 280286.0 346.09433 3093.0 347.101868 2208506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122103 PEPMASS=345.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-naphthyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitril e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc2ccccc12 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(14-7-3-5-11-4-1-2-6-13(11)14)19-18(26-20(15)22)16(24)8-12(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=DCECXXVEKNNRNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122103 SCANS=19668 65.014099 2217685.0 68.013733 2824.0 70.82402 2611.0 95.01358 2490.0 122.024681 2794.0 123.080383 2796.0 136.218948 3620.0 144.046219 10403.0 157.977524 3158.0 177.899429 2360.0 190.06517 3049.0 217.077301 11151.0 244.061707 5101.0 245.071487 3327.0 247.088577 4314.0 259.087097 3197.0 262.05249 3220.0 277.096619 2926.0 287.083069 3197.0 318.076874 17270.0 337.781342 2472.0 345.089508 14826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122104 PEPMASS=691.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-naphthyl-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitril e CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc2ccccc12 INCHI=InChI=1S/C20H14N2O4/c21-9-15-17(14-7-3-5-11-4-1-2-6-13(11)14)19-18(26-20(15)22)16(24)8-12(10-23)25-19/h1-8,17,23H,10,22H2 INCHIAUX=DCECXXVEKNNRNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122104 SCANS=19669 57.279701 2952.0 65.014137 191232.0 66.746033 3177.0 82.365303 3413.0 82.401253 3884.0 92.383003 3930.0 109.957367 3337.0 151.367325 3007.0 184.692627 3416.0 238.275253 2891.0 296.156128 3413.0 304.050171 2776.0 318.077637 4044.0 364.339203 3262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122105 PEPMASS=358.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-12(22(24)25)6-7-16(15)19/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=LTVSSQLGIHDDKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122105 SCANS=19670 80.049393 3735.0 81.668419 3388.0 91.054222 27464.0 109.333366 3084.0 115.054153 45731.0 116.062019 4978.0 117.05722 51756.0 117.069733 107686.0 118.065338 7453.0 128.062469 4879.0 129.069824 33902.0 130.065155 97491.0 131.072922 23660.0 131.085434 87966.0 132.080536 24027.0 141.069824 60331.0 142.065338 12881.0 143.072937 1620196.0 144.080795 40991.0 145.084244 25713.0 156.080872 87177.0 157.088379 72671.0 157.582809 6616.0 158.096405 8332338.0 158.612869 8527.0 169.976059 25344.0 171.092117 3721.0 171.973465 45269.0 172.099091 35984.0 176.545822 3751.0 183.97966 72065.0 185.9767 55254.0 213.01857 50753.0 227.021149 84295.0 227.045837 3906.0 321.902191 3250.0 341.068909 15097.0 358.095337 457529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122106 PEPMASS=356.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-12(22(24)25)6-7-16(15)19/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=LTVSSQLGIHDDKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122106 SCANS=19671 73.962021 2805.0 82.411842 2855.0 84.990692 3323.0 88.2425 2358.0 92.390053 2449.0 96.71241 2528.0 129.18222 2304.0 130.06636 4424.0 131.673203 2275.0 141.399094 2318.0 150.082016 2355.0 155.985901 380880.0 161.036285 9134.0 198.992004 19139.0 199.087799 281965.0 199.975906 50556.0 205.384933 2805.0 208.913498 10060.0 221.745132 2365.0 320.103973 33201.0 355.982819 3699.0 356.082123 61071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122107 PEPMASS=380.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-12(22(24)25)6-7-16(15)19/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=LTVSSQLGIHDDKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122107 SCANS=19672 53.559189 2219.0 69.243027 2213.0 79.043991 2312.0 92.375954 2815.0 120.579842 3169.0 143.072952 3773.0 144.080978 33233.0 145.084229 5720.0 157.088425 12680.0 158.096664 29825.0 159.100189 12186.0 379.569275 15133.0 380.076782 1258308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122108 PEPMASS=402.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-chloro-5-nitrophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H16ClN3O3/c1-11-13(14-4-2-3-5-17(14)21-11)8-9-20-18(23)15-10-12(22(24)25)6-7-16(15)19/h2-7,10,21H,8-9H2,1H3,(H,20,23) INCHIAUX=LTVSSQLGIHDDKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122108 SCANS=19673 50.228531 2167.0 61.988178 5148.0 66.75219 2274.0 82.408653 3379.0 83.466583 2165.0 86.077263 2429.0 92.38736 2902.0 129.975388 3282.0 155.985199 19866.0 199.087708 58636.0 199.975235 2245.0 206.561218 2268.0 210.876877 2401.0 291.120514 2678.0 356.080688 60514.0 401.989441 3716.0 402.489349 2358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122109 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Methoxyflavanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3ccccc3O2)cc1 INCHI=InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3 INCHIAUX=QIUYUYOXCGBABP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122109 SCANS=19674 55.018261 10249.0 56.90744 2362.0 60.535358 2417.0 65.038979 108081.0 79.054482 15064.0 79.449806 2272.0 91.054443 17324.0 92.376007 3909.0 93.03363 55860.0 95.04924 51602.0 98.03624 14536.0 100.708427 2536.0 103.054123 14052.0 104.283012 2782.0 105.069901 16201.0 108.02079 3274.0 109.064758 16819.0 111.04406 24772.0 118.041283 22987.0 119.049004 5500.0 121.028389 1600033.0 129.033508 3882.0 133.064651 235973.0 135.080536 11228.0 137.05983 16317.0 139.038712 19759.0 147.043915 68070.0 161.059616 282860.0 165.069458 5159.0 166.077576 6025.0 177.070389 12379.0 178.078003 12647.0 194.072403 52256.0 195.080399 2856.0 197.059311 20781.0 209.09581 93608.0 209.117371 4946.0 223.074692 3781.0 225.053726 13305.0 237.090271 41526.0 240.077438 92322.0 255.101196 1112702.0 274.356873 2803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122110 PEPMASS=340.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)[(4-nitrophenyl)methoxy]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(COC(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H17N3O4/c22-18(25-12-13-5-7-15(8-6-13)21(23)24)19-10-9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,20H,9-10,12H2,(H,19,22) INCHIAUX=YGFKKATUXMVCSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122110 SCANS=19675 50.71207 2792.0 62.224751 2578.0 66.04686 7282.0 66.157806 2703.0 66.739883 2856.0 71.475563 2744.0 78.046761 378523.0 89.039108 3047.0 90.046822 3610.0 91.054337 11342.0 92.377441 3846.0 103.054161 24017.0 106.041389 162552.0 115.054176 37049.0 116.062073 23161.0 117.057114 26708.0 117.069923 108455.0 118.065483 11226.0 128.061829 3149.0 129.070419 4776.0 130.065201 453917.0 131.073181 209886.0 132.081039 51005.0 136.039322 132674.0 142.065399 21845.0 143.073044 1039100.0 144.080856 1679605.0 145.064972 11655.0 147.067368 3653.0 154.064438 5475.0 155.060349 13053.0 155.073364 5484.0 156.068604 7001.0 156.080811 95914.0 157.088455 3857.0 158.084061 5783.0 159.091492 33706.0 160.09964 3624.0 168.067871 4602.0 169.075989 70429.0 177.066727 6161.0 180.135544 3637.0 187.086655 27488.0 203.081848 18811.0 204.090027 90910.0 206.096344 28712.0 209.112488 6806.0 215.085052 6064.0 216.082855 3262.0 217.088654 72860.0 218.096573 154542.0 220.112106 18078.0 230.096008 13647.0 231.088562 3189.0 231.106171 5911.0 232.112228 174751.0 233.119324 16263.0 234.092789 5102.0 236.106232 5239.0 243.092361 5420.0 245.106628 2948.0 247.086227 6943.0 248.105499 16993.0 249.101852 6750.0 250.110504 19366.0 260.118073 7089.0 261.126434 29335.0 262.109253 30164.0 263.085205 3257.0 265.109589 278500.0 267.112488 139688.0 278.129364 3123.0 279.112579 1266849.0 296.139221 12180.0 322.118744 25957.0 340.128601 35517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122111 PEPMASS=338.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)[(4-nitrophenyl)methoxy]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(COC(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H17N3O4/c22-18(25-12-13-5-7-15(8-6-13)21(23)24)19-10-9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,20H,9-10,12H2,(H,19,22) INCHIAUX=YGFKKATUXMVCSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122111 SCANS=19676 52.239868 2511.0 60.9702 2807.0 68.499977 2103.0 83.287048 1962.0 92.377274 2656.0 122.024773 43893.0 123.032387 11547.0 124.040421 14479.0 152.034958 15017.0 166.014435 4370.0 185.071899 223654.0 208.337128 11532.0 220.597885 2103.0 267.989655 2955.0 281.432404 2466.0 317.985718 5024.0 337.978119 3568.0 338.115082 4030.0 346.899841 2275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122112 PEPMASS=384.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)[(4-nitrophenyl)methoxy]carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(COC(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H17N3O4/c22-18(25-12-13-5-7-15(8-6-13)21(23)24)19-10-9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,20H,9-10,12H2,(H,19,22) INCHIAUX=YGFKKATUXMVCSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122112 SCANS=19677 58.43578 2029.0 69.492409 2237.0 73.953377 2795.0 82.3992 3223.0 92.378822 2170.0 122.024269 3735.0 148.331177 2709.0 185.071838 120491.0 188.000015 3294.0 203.825638 2260.0 265.288849 2618.0 338.11319 25578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122113 PEPMASS=339.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)[(4-nitrophenyl)methoxy]carboxamide CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(COC(O)=NCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H17N3O4/c22-18(25-12-13-5-7-15(8-6-13)21(23)24)19-10-9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,20H,9-10,12H2,(H,19,22) INCHIAUX=YGFKKATUXMVCSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122113 SCANS=19678 57.225262 2510.0 61.910961 2302.0 64.490143 2227.0 77.104973 2312.0 78.046471 2851.0 80.206581 2477.0 84.959824 2960.0 103.054359 3788.0 115.05407 2535.0 116.062073 11934.0 117.057228 4702.0 118.657257 2712.0 130.065231 1117020.0 132.080612 17290.0 136.181671 2910.0 137.7155 2875.0 142.065491 5970.0 143.073044 706691.0 159.091782 46151.0 203.081253 13274.0 203.296967 2308.0 221.596756 2390.0 315.884979 4167.0 339.120483 44291.0 339.247955 3432.0 353.003143 3102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122114 PEPMASS=251.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sclareolide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12 INCHI=InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1 INCHIAUX=IMKJGXCIJJXALX-SHUKQUCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122114 SCANS=19679 53.039162 3901.0 55.054649 50416.0 57.034069 3150.0 57.070301 58196.0 59.04961 15891.0 65.0392 3927.0 67.054626 126099.0 69.033707 4516.0 69.070229 188947.0 71.049583 4928.0 71.085907 6667.0 72.93734 4621.0 74.712914 3105.0 79.054413 61016.0 81.070137 339701.0 82.114891 2978.0 83.049454 4114.0 83.085732 90239.0 85.064827 25264.0 85.101143 13338.0 88.758102 2930.0 91.054176 28805.0 93.069939 223362.0 95.049713 3413.0 95.085579 662311.0 97.064812 22277.0 97.101067 68760.0 98.984169 16959.0 99.080528 6345.0 105.069794 35039.0 107.085426 332192.0 109.064529 6946.0 109.10112 525340.0 110.428146 3014.0 111.080406 17444.0 111.1166 14344.0 113.964279 2994.0 117.069527 4898.0 119.085457 114427.0 119.095047 4729.0 121.064667 6308.0 121.101112 387342.0 123.080498 21253.0 123.116707 143025.0 123.126953 3415.0 125.095932 4117.0 127.07515 6796.0 131.085449 15324.0 133.101089 43864.0 135.079956 11069.0 135.116684 328500.0 137.096085 15722.0 137.12085 4118.0 137.132462 104711.0 139.075378 31973.0 141.090912 12481.0 145.100922 33106.0 147.116699 18442.0 148.124329 3113.0 149.096161 15297.0 149.132385 95383.0 151.111923 5899.0 151.147583 4283.0 153.090652 34053.0 155.106171 23370.0 159.116592 60139.0 161.132431 5717.0 163.111877 17197.0 163.147476 12045.0 167.107117 33548.0 169.122284 13052.0 173.13237 31580.0 175.147491 26321.0 177.126846 18982.0 181.121948 38511.0 187.147766 4841.0 189.163605 89206.0 191.179184 1294893.0 195.137573 40314.0 205.195465 3376.0 215.179245 120634.0 233.189667 339620.0 251.200165 633956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122115 PEPMASS=233.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sclareolide CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12 INCHI=InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1 INCHIAUX=IMKJGXCIJJXALX-SHUKQUCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122115 SCANS=19680 53.0392 2829.0 55.054729 21171.0 56.049191 2266.0 56.965149 11573.0 57.070358 89299.0 59.018101 2544.0 66.900383 2533.0 67.018089 2269.0 67.054527 54725.0 69.03389 16588.0 69.070221 75039.0 71.049583 3202.0 79.05452 31054.0 81.070122 79223.0 83.049538 4852.0 83.085762 26078.0 85.064957 3838.0 91.054176 23266.0 93.069923 75748.0 95.049042 3058.0 95.085602 187150.0 97.064934 20489.0 97.101051 9803.0 105.069794 81410.0 107.049042 5929.0 107.077026 2618.0 107.079208 2477.0 107.085381 113806.0 109.064636 11868.0 109.101097 129640.0 111.080399 43184.0 113.188087 2574.0 117.06945 25065.0 118.665192 2547.0 119.085457 284348.0 121.064613 108875.0 121.074463 3130.0 121.101143 116426.0 123.080269 23181.0 123.116722 38333.0 125.096092 11655.0 129.069778 3518.0 130.076981 3040.0 131.085495 55244.0 132.330795 2592.0 133.101044 93473.0 135.080399 17028.0 135.116791 71955.0 137.096054 18490.0 137.132187 10046.0 143.08522 3303.0 144.093506 10566.0 145.101028 88172.0 147.11673 46572.0 149.096008 14859.0 149.132309 46202.0 151.111572 5328.0 158.109131 3676.0 159.116623 167036.0 161.131943 19094.0 163.111389 28186.0 163.148117 16970.0 165.127136 3368.0 173.132446 83135.0 175.148087 58182.0 177.12738 54641.0 187.148026 19623.0 189.163528 151452.0 191.143143 52138.0 191.178879 68689.0 205.19603 3259.0 215.179199 251773.0 217.158234 14738.0 233.189667 614590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122116 PEPMASS=382.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(6-chloro-2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl INCHI=InChI=1S/C17H13ClFNO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=GBQRKJRHCOAHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122116 SCANS=19681 53.00251 5649.0 53.39872 3308.0 55.018311 19462.0 56.32259 3050.0 65.27906 3361.0 66.729424 5373.0 67.018227 192935.0 67.022278 8260.0 68.013443 6157.0 68.997498 4559.0 83.012787 16718.0 86.620171 3564.0 95.012787 37738.0 97.028419 4275.0 101.022774 3713.0 103.054024 5764.0 104.265556 3933.0 109.044823 30647.0 113.023239 3381.0 115.054283 7627.0 123.024773 4043.0 135.060211 19406.0 139.018799 6592.0 143.005936 47504.0 143.0336 6423.0 146.0522 33236.0 147.024323 4099.0 147.060196 27609.0 149.039536 84055.0 151.019119 40520.0 155.00528 20019.0 155.059982 4911.0 156.985016 38362.0 157.942276 4674.0 163.018875 13354.0 163.055405 36642.0 165.034332 22672.0 166.456345 3345.0 167.005997 21885.0 170.05188 14637.0 171.04361 32003.0 172.020569 3614.0 173.039322 7270.0 175.055298 38508.0 177.034561 123254.0 180.000885 15295.0 180.984558 6598.0 181.020264 5085.0 182.016113 20849.0 183.00029 32747.0 184.05545 5798.0 185.063095 24265.0 186.047073 8047.0 189.034607 39205.0 191.05011 344327.0 192.001083 67138.0 192.027817 5481.0 193.003662 4848.0 193.021393 41223.0 195.047104 13992.0 198.011551 69145.0 201.055389 5118.0 202.043137 68824.0 203.050613 39540.0 207.019669 5215.0 207.995667 22019.0 209.018906 8786.0 212.049545 6728.0 213.058395 27056.0 218.038467 24466.0 219.044937 711184.0 220.028122 7928.0 221.061462 5461.0 222.011047 6995.0 225.010452 5693.0 229.049088 85308.0 230.016068 4946.0 231.044907 118124.0 234.012253 5614.0 237.011719 8540.0 238.00531 32830.0 240.045135 13099.0 241.052582 24534.0 247.039764 5743556.0 248.047668 1447214.0 249.008835 14918.0 249.055313 434150.0 250.004868 4814.0 251.02739 7518.0 256.002502 38013.0 260.048126 16980.0 263.010559 24314.0 268.04184 5583.0 269.047607 44309.0 270.054596 27030.0 274.014374 43662.0 276.02179 55513.0 277.004761 5323.0 279.021698 65828.0 283.016174 114026.0 284.024017 74755.0 284.062164 5557.0 284.06958 5106.0 286.050812 17969.0 294.032257 12890.0 301.038422 5039.0 304.016632 33962.0 309.03299 30088.0 314.044586 47903.0 315.050781 6376.0 322.024719 26555.0 323.035675 4978.0 328.06131 4925.0 332.011566 35115.0 337.026581 167179.0 350.021942 2889747.0 364.037506 17446.0 365.022156 8266.0 382.048096 1926594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122117 PEPMASS=404.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(6-chloro-2-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl INCHI=InChI=1S/C17H13ClFNO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=GBQRKJRHCOAHIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122117 SCANS=19682 64.785202 2620.0 65.542236 2265.0 70.239418 2144.0 73.937057 3024.0 104.263603 2697.0 118.62883 2676.0 163.806534 2344.0 295.143219 2413.0 304.99707 9753.0 360.561859 2446.0 372.00415 150475.0 404.030273 166069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122118 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quercitrin (Quercetin-3-O-rhamnoside) CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7?,15-,17-,18?,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-WIEFCVSUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122118 SCANS=19683 73.946777 2991.0 101.32885 2650.0 107.013672 3473.0 107.408867 2898.0 118.966362 3036.0 121.029266 3959.0 136.197037 3330.0 146.960983 133335.0 148.956696 3206.0 151.00351 24443.0 151.577148 2450.0 174.955948 157042.0 175.734879 2712.0 178.998199 11376.0 191.324249 2587.0 227.03511 57946.0 228.273514 2399.0 242.943192 73767.0 243.031311 3606.0 255.030014 126391.0 256.037323 4132.0 271.024902 63007.0 284.032806 42776.0 285.040222 26881.0 300.027405 69147.0 301.034698 45256.0 310.930817 11683.0 389.032104 2663.0 423.783569 2724.0 447.09375 196842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122119 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quercitrin (Quercetin-3-O-rhamnoside) CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7?,15-,17-,18?,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-WIEFCVSUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122119 SCANS=19684 50.256031 2598.0 50.36132 2614.0 53.039131 4241.0 54.57655 3152.0 55.018269 4526.0 55.054642 5039.0 55.14473 2638.0 57.033958 74892.0 59.049561 2823.0 60.51918 3406.0 61.028858 4989.0 66.723587 2721.0 68.997513 13965.0 69.033859 5977.0 71.013229 4111.0 71.049538 507370.0 73.028618 10591.0 75.044479 13914.0 81.033798 3222.0 83.049507 5226.0 85.028671 454555.0 87.044144 5539.0 93.033691 4278.0 95.048691 4531.0 109.028511 3259.0 111.007553 22819.0 111.044189 6220.0 118.773872 2787.0 121.028297 22269.0 123.043739 6323.0 126.121834 3032.0 129.054626 117516.0 135.044067 3977.0 137.0233 67879.0 147.065094 22849.0 149.02356 10629.0 153.018204 84052.0 161.05986 4454.0 163.03949 12280.0 165.018036 51792.0 173.059464 4881.0 183.027832 11644.0 183.044067 3784.0 187.038528 5280.0 195.029205 3997.0 201.054642 36221.0 207.028244 3138.0 213.053879 3287.0 219.064941 10900.0 224.527161 2710.0 228.042282 4280.0 229.049683 86318.0 247.059402 14048.0 257.043854 58366.0 274.046387 20044.0 285.039337 26574.0 287.05368 36356.0 303.049683 1411183.0 310.917023 3952.0 315.047852 5663.0 345.059937 11520.0 352.876007 5149.0 368.886658 4737.0 370.88266 17041.0 388.892853 5144.0 413.085907 6209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122120 PEPMASS=471.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quercitrin (Quercetin-3-O-rhamnoside) CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7?,15-,17-,18?,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-WIEFCVSUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122120 SCANS=19685 57.03389 13478.0 62.817558 2808.0 71.049583 66919.0 81.054337 2777.0 85.028633 63411.0 120.93103 2974.0 169.047165 278712.0 188.681519 2912.0 210.074066 5329.0 309.036499 4650.0 324.024994 5742.0 325.031616 1731542.0 343.041382 19096.0 366.059052 33164.0 397.929718 3276.0 471.089691 1261626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122121 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quercitrin (Quercetin-3-O-rhamnoside) CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7?,15-,17-,18?,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-WIEFCVSUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122121 SCANS=19686 65.003059 7654.0 83.013893 14748.0 86.951019 4038.0 104.27346 4834.0 107.013992 35845.0 108.021294 8388.0 109.029449 24000.0 121.029572 40286.0 135.008377 6017.0 145.292145 4432.0 148.016678 6695.0 151.003693 186718.0 155.181763 4500.0 163.003677 40998.0 169.01413 5778.0 178.998901 76408.0 183.654465 4230.0 187.039062 6586.0 199.039246 6301.0 201.055298 5036.0 201.545532 4682.0 211.040207 8020.0 215.034088 4889.0 216.044281 5677.0 226.027649 17761.0 227.035919 28541.0 229.050995 9363.0 239.034531 5594.0 243.030014 86868.0 245.045715 27775.0 254.022552 19418.0 255.030106 277759.0 257.04657 4915.0 266.023438 5447.0 267.531403 4483.0 271.025055 550690.0 272.031464 14703.0 273.04071 20161.0 283.02475 23882.0 299.019897 16707.0 300.02774 520420.0 301.035645 234553.0 314.344269 4148.0 447.093475 1598600.0 448.090302 4812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122122 PEPMASS=372.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1OC INCHI=InChI=1S/C18H17N3O4S/c1-24-14-8-7-11(9-15(14)25-2)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=HKSLSAQTOBXZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122122 SCANS=19687 51.02351 4422.0 53.03899 4963.0 54.85231 2988.0 55.448792 3029.0 56.013191 2922.0 59.29047 3386.0 66.737663 3146.0 70.352127 3668.0 77.038879 7335.0 79.054451 14627.0 84.96019 5370.0 95.049004 7225.0 104.049294 48467.0 104.274887 2891.0 105.033447 38148.0 106.065086 4693.0 108.044518 11344.0 118.648872 3709.0 120.044113 25012.0 122.05986 37005.0 123.067642 86601.0 124.051567 7156.0 125.35582 3350.0 132.044342 3984009.0 133.05188 5977.0 134.059875 54791.0 135.067841 107375.0 136.03891 3913.0 136.074966 22290.0 138.055481 4869.0 139.062683 5886.0 139.074539 9594.0 145.040176 6154.0 147.031631 4756.0 147.05452 7860.0 148.039124 205814.0 149.04776 3368.0 150.05484 979142.0 151.062668 13438.0 152.07048 18461.0 154.026016 4458.0 154.086105 364233.0 162.0009 40605.0 162.054703 28962.0 163.062592 451817.0 164.033875 4218.0 164.069351 5652.0 165.054276 4730.0 166.085953 46624.0 176.069717 5612.0 177.065079 4123.0 179.027023 7349.0 179.057144 4703.0 180.066605 4383.0 191.027145 781920.0 192.065384 3896.0 193.04245 7068.0 194.080399 7996.0 219.022049 3765202.0 331.172455 3611.0 372.100891 72660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122123 PEPMASS=370.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1OC INCHI=InChI=1S/C18H17N3O4S/c1-24-14-8-7-11(9-15(14)25-2)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=HKSLSAQTOBXZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122123 SCANS=19688 54.955349 2567.0 57.975151 44885.0 65.058243 2244.0 73.955963 3111.0 84.092712 2277.0 93.475311 2464.0 96.314392 2585.0 104.291924 2721.0 118.659317 2943.0 122.024239 4939.0 145.040512 30512.0 157.971741 2492.0 161.03566 9377.0 176.005615 4268.0 177.012695 91396.0 189.013397 14878.0 190.037384 3934.0 191.028656 33849.0 210.067917 10433.0 211.32933 2574.0 217.008286 15960.0 238.061584 36081.0 249.054871 3263.0 260.960175 2800.0 266.057007 276274.0 281.080444 57298.0 296.103851 259985.0 370.086243 40520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122124 PEPMASS=394.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1OC INCHI=InChI=1S/C18H17N3O4S/c1-24-14-8-7-11(9-15(14)25-2)19-16(22)10-26-18-20-13-6-4-3-5-12(13)17(23)21-18/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21,23) INCHIAUX=HKSLSAQTOBXZMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122124 SCANS=19689 57.575191 2448.0 60.52887 2443.0 64.391571 2751.0 67.390488 2739.0 80.904991 2699.0 82.385674 2843.0 84.55587 2743.0 95.080521 2765.0 95.452911 2247.0 104.271461 2675.0 115.16114 2270.0 140.568939 3121.0 186.077042 2548.0 213.009201 4514.0 215.024246 12820.0 233.055328 2689.0 240.977386 5452.0 241.003799 113917.0 241.031921 3733.0 246.858475 2573.0 249.076187 2606.0 320.100555 4868.0 381.068573 2697.0 384.647095 2655.0 393.558838 2755.0 394.08255 1607739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122125 PEPMASS=375.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-4-yl)-N-(4-phenylphenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C22H15ClN2O2/c23-16-8-11-20-18(12-16)19(13-21(24)27-20)22(26)25-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-13,24H,(H,25,26) INCHIAUX=YCJXZQXZTNQVND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122125 SCANS=19690 51.446751 2715.0 75.023201 10064.0 89.418823 2997.0 90.03405 4207.0 98.662643 2589.0 102.033791 6614.0 104.302116 3118.0 114.033852 11184.0 118.028549 3524.0 127.031143 5415.0 127.041733 152282.0 143.036667 45222.0 144.044357 4611.0 146.023621 3889.0 150.010483 74118.0 152.062012 62004.0 153.070312 34894.0 154.039749 13905.0 160.038742 3609.0 162.010483 291906.0 169.064316 4074.0 169.088776 3834.0 170.035324 26984.0 178.005524 44132.0 178.065353 6252.0 180.021011 70855.0 196.075424 47349.0 206.000412 931431.0 209.838379 3539.0 213.474091 3247.0 224.010849 215243.0 224.372437 2789.0 225.893387 2789.0 229.075729 35747.0 247.026901 14332.0 267.103455 4388.0 293.106232 10377.0 294.088867 4133.0 295.097015 3793.0 303.750153 2776.0 321.102356 25817.0 322.110168 5868.0 327.063873 2950.0 330.066193 13247.0 340.051605 3264.0 341.050812 3718.0 342.056854 24647.0 355.064087 27321.0 356.070953 15681.0 357.078613 571863.0 358.06308 3965.0 375.089233 940198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122126 PEPMASS=373.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-chloro-2-iminochromen-4-yl)-N-(4-phenylphenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc2o1 INCHI=InChI=1S/C22H15ClN2O2/c23-16-8-11-20-18(12-16)19(13-21(24)27-20)22(26)25-17-9-6-15(7-10-17)14-4-2-1-3-5-14/h1-13,24H,(H,25,26) INCHIAUX=YCJXZQXZTNQVND-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122126 SCANS=19691 50.458401 2071.0 56.223831 2393.0 60.549831 2353.0 65.998253 9603.0 85.597443 2357.0 92.397186 2834.0 93.538918 2453.0 104.304863 2632.0 108.669868 2127.0 146.961197 3887.0 150.996063 4192.0 158.176422 2536.0 168.08197 152077.0 175.991043 108827.0 178.006454 81386.0 199.947403 2363.0 200.876221 2472.0 203.985962 148916.0 209.235641 5456.0 247.975616 11310.0 258.38443 2324.0 259.202606 2382.0 266.983795 4785.0 350.818329 2510.0 352.983765 2946.0 372.988312 3583.0 373.075836 19709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122127 PEPMASS=436.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-7-5-4-6-16(17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)15-10-8-14(2)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=UVTHWNXXULCBGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122127 SCANS=19692 55.959278 2895.0 60.528259 3128.0 64.685089 3302.0 72.719612 3153.0 85.637421 3151.0 94.065193 3167.0 105.069679 6021.0 118.064903 3818.0 122.060623 5792.0 130.064972 38402.0 131.072174 3479.0 132.04451 31480.0 135.026062 3477.0 137.083008 3203.0 145.076019 16835.0 148.075211 6592.0 150.036545 7946.0 157.075989 17903.0 158.059967 19432.0 158.084198 6605.0 159.067841 15039.0 160.075516 5874.0 162.036896 201032.0 164.052383 20420.0 169.075623 15245.0 172.086487 64773.0 174.03717 4426.0 175.032089 27524.0 184.08667 20682.0 185.07251 3808.0 185.094742 19390.0 186.077225 3344.0 189.04776 191261.0 190.031723 230455.0 193.042786 91112.0 198.065826 19296.0 201.047852 4711.0 201.703247 3059.0 202.042709 47087.0 211.073685 6371.0 212.081451 717349.0 213.088959 67338.0 214.042908 4193.0 216.058594 135349.0 217.042297 14118.0 218.29213 3546.0 228.058853 5814.0 230.037796 394724.0 237.076645 16361.0 238.084564 72144.0 239.093582 5165.0 244.053345 2211562.0 253.053558 21397.0 256.039581 4695.0 257.04837 198034.0 262.064209 67736.0 271.064056 1363337.0 275.066315 3751.0 299.05896 3007360.0 339.331268 3354.0 346.336792 3334.0 351.042297 4760.0 436.104401 45658.0 436.610382 7186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122128 PEPMASS=434.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-7-5-4-6-16(17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)15-10-8-14(2)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=UVTHWNXXULCBGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122128 SCANS=19693 65.014122 143407.0 65.994118 3532.0 65.998123 99720.0 66.739777 2737.0 68.013649 14909.0 74.692078 2791.0 81.323952 3095.0 89.591873 2848.0 91.895363 3025.0 92.025208 106259.0 93.009064 13910.0 105.779739 2589.0 108.046028 3546.0 118.652206 3375.0 123.027267 3023.0 127.021141 2873.0 133.787582 3082.0 135.030777 3693.0 142.334991 3112.0 146.024094 3778.0 155.061234 1024974.0 156.056519 4642.0 179.003922 16894.0 180.011383 4244.0 182.072052 33856.0 187.033127 19072.0 197.058945 65061.0 198.066681 31947.0 208.043823 48188.0 218.516296 3240.0 225.07785 888156.0 228.02356 6851.0 228.059952 3934.0 230.039352 3437.0 236.069504 10989.0 237.077316 4554.0 238.086273 2935.0 241.072388 17516.0 255.009293 3468.0 255.03421 196031.0 256.042084 460647.0 257.049866 188171.0 269.050781 34672.0 271.065887 51860.0 285.081238 94722.0 297.043976 35697.0 297.899475 4017.0 314.104065 15425.0 330.097595 4135.0 331.107666 55460.0 332.117218 5532.0 360.14624 182124.0 388.738159 3071.0 396.109863 4561.0 398.112427 4271.0 434.128906 411729.0 496.321106 2839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122129 PEPMASS=458.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-7-5-4-6-16(17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)15-10-8-14(2)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=UVTHWNXXULCBGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122129 SCANS=19694 99.160454 3228.0 104.271713 3256.0 125.510468 3561.0 144.465897 3029.0 171.027496 67104.0 202.999588 14807.0 261.073853 23100.0 279.030487 167589.0 280.038025 47408.0 292.042389 3163.0 293.045593 37102.0 294.053802 62589.0 321.040863 34866.0 429.084656 10809.0 458.124695 3785724.0 464.82309 3406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122130 PEPMASS=869.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-7-5-4-6-16(17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)15-10-8-14(2)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=UVTHWNXXULCBGA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122130 SCANS=19695 60.53582 3070.0 65.014153 7215.0 65.896927 3012.0 66.694183 3317.0 69.365829 3902.0 73.230553 3160.0 73.488922 3092.0 78.163696 3075.0 82.396217 4641.0 92.025436 4270.0 104.278999 3830.0 136.659073 4103.0 155.061554 84707.0 225.077774 47496.0 243.855865 3806.0 254.986969 4168.0 255.034912 21196.0 256.042297 32484.0 257.049713 16696.0 331.102478 3879.0 360.146149 19274.0 434.12915 95365.0 863.346069 4003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122131 PEPMASS=363.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl]-2-thienylcarboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1cccs1 INCHI=InChI=1S/C16H15BrN2OS/c1-10-12(13-9-11(17)4-5-14(13)19-10)6-7-18-16(20)15-3-2-8-21-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20) INCHIAUX=ILZZQGCRDLYRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122131 SCANS=19696 63.594109 3326.0 90.976357 3915.0 98.989761 4615.0 100.409477 3342.0 104.288452 4568.0 110.989937 1193064.0 112.98542 7559.0 121.550217 3010.0 126.557716 2705.0 127.926407 2787.0 128.016373 16899.0 129.069778 19122.0 130.065125 112265.0 131.073242 5620.0 136.213806 3015.0 141.169098 3145.0 144.080933 20869.0 146.551559 2985.0 152.016495 13397.0 154.031952 62859.0 155.072906 12609.0 156.080765 374421.0 157.088593 2812253.0 172.111389 3838.0 189.078293 11427.0 189.116745 3032.0 207.97464 4207.0 220.983521 39994.0 234.997757 4720.0 236.00679 3536300.0 237.967255 7106.0 275.198456 15800.0 279.01236 12645.0 284.097504 5914.0 317.212311 4261.0 345.20517 5122.0 345.984863 10933.0 363.016083 354840.0 363.213287 144962.0 629.242981 3283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122132 PEPMASS=361.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl]-2-thienylcarboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1cccs1 INCHI=InChI=1S/C16H15BrN2OS/c1-10-12(13-9-11(17)4-5-14(13)19-10)6-7-18-16(20)15-3-2-8-21-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20) INCHIAUX=ILZZQGCRDLYRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122132 SCANS=19697 56.980122 14874.0 60.969559 2575.0 68.995644 7025.0 73.964722 3692.0 78.918823 242893.0 82.411659 2538.0 82.996063 665947.0 92.392143 3057.0 92.995422 3921.0 104.3022 4660.0 118.671837 3912.0 126.002007 773138.0 126.985977 7010.0 130.992462 4561.0 157.995651 3394.0 188.68187 2999.0 207.97699 26108.0 208.863754 12118.0 221.992477 5488.0 233.992493 6863.0 254.98735 13803.0 276.998352 155273.0 292.983246 18490.0 320.979614 5227.0 340.98407 17267.0 342.9664 3343.0 361.002075 4322008.0 419.519653 3037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122133 PEPMASS=384.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl]-2-thienylcarboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1cccs1 INCHI=InChI=1S/C16H15BrN2OS/c1-10-12(13-9-11(17)4-5-14(13)19-10)6-7-18-16(20)15-3-2-8-21-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20) INCHIAUX=ILZZQGCRDLYRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122133 SCANS=19698 56.96526 14850.0 60.541031 2554.0 60.95813 2582.0 157.088547 12982.0 192.109039 2580.0 216.65712 2461.0 238.004944 5405.0 286.533356 2405.0 325.40509 2659.0 384.488953 15854.0 384.997772 1485297.0 403.02829 3461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122134 PEPMASS=407.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl]-2-thienylcarboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1cccs1 INCHI=InChI=1S/C16H15BrN2OS/c1-10-12(13-9-11(17)4-5-14(13)19-10)6-7-18-16(20)15-3-2-8-21-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20) INCHIAUX=ILZZQGCRDLYRLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122134 SCANS=19699 51.300869 1903.0 60.542702 2698.0 61.764389 2232.0 61.988159 19191.0 62.48962 2124.0 71.672523 3012.0 78.918793 3657.0 82.996193 10541.0 92.386436 2887.0 92.995857 13935.0 100.71656 2212.0 112.771667 2421.0 118.666656 2793.0 126.002663 9573.0 130.992722 5051.0 142.993317 17152.0 154.992661 5204.0 180.990219 5502.0 192.989853 13649.0 208.985077 3905.0 254.986694 13481.0 292.982635 3509.0 316.98233 3301.0 320.979431 2816.0 342.979126 44060.0 361.001831 78778.0 366.982635 4897.0 386.972412 10761.0 406.982086 13727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122135 PEPMASS=369.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=curcumin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122135 SCANS=19700 54.03511 5777.0 55.01844 7506.0 63.020409 6472.0 63.023762 28143.0 65.038971 14840.0 66.751709 6229.0 68.997437 324777.0 70.333794 6812.0 71.013184 48834.0 77.039162 14110.0 78.046898 24531.0 79.054703 14965.0 89.038696 848354.0 91.054428 180380.0 92.387329 8866.0 93.069794 11765.0 94.041496 13489.0 95.049217 10931.0 103.054123 97910.0 105.069641 76043.0 106.041656 54675.0 107.049026 10311.0 115.054001 101468.0 117.033432 3388327.0 117.069679 39191.0 118.040718 10534.0 119.049187 176576.0 121.064903 34428.0 122.035973 56021.0 123.043053 13785.0 124.051857 35422.0 125.059723 8051.0 129.070068 35563.0 131.049133 89604.0 133.064499 64727.0 134.036148 225610.0 135.044022 218761.0 136.051834 788594.0 137.059647 589347.0 139.054047 29065.0 143.049118 90438.0 144.057495 7177.0 145.028351 8442720.0 146.036102 534530.0 147.044128 53562.0 148.051575 15874.0 149.059616 1198913.0 151.038879 504858.0 151.075195 708892.0 153.069534 8162.0 154.077682 10234.0 154.734848 8615.0 157.064896 45804.0 158.05957 54782.0 159.043579 14882.0 160.05188 74737.0 161.059555 1648241.0 162.03093 93795.0 162.06723 49390.0 163.038925 181558.0 165.069794 273541.0 167.048508 32105.0 171.044159 12939.0 175.075256 1308438.0 176.046814 45795.0 177.054489 6742180.0 179.070038 62101.0 179.085419 13255.0 181.064835 16574.0 182.072662 87477.0 184.051224 12819.0 185.059494 84831.0 186.05481 245256.0 187.039108 7482.0 191.070389 28343.0 193.049286 27840.0 193.064972 294642.0 194.072617 43909.0 195.04332 6844.0 199.075592 43653.0 201.054382 15890.0 203.069763 184422.0 204.041916 43494.0 207.081436 11300.0 209.060028 15828.0 210.067245 205858.0 211.074982 38571.0 212.046646 43032.0 213.054031 158709.0 217.085312 98208.0 219.064789 616570.0 221.059433 510436.0 221.079468 30638.0 222.067535 28786.0 224.082718 13991.0 225.090759 741979.0 227.069656 124694.0 229.050034 29958.0 231.080261 33847.0 237.054932 9565.0 238.061996 177409.0 239.070526 57600.0 241.085129 9525.0 242.094452 15852.0 245.080521 1236813.0 247.07486 8674.0 248.083252 9978.0 253.08548 844650.0 254.094315 67575.0 255.065155 49036.0 259.071381 10374.0 259.097046 210702.0 268.072235 14962.0 269.081879 9188.0 270.087616 73939.0 276.079285 10635.0 283.097382 44065.0 284.102692 9146.0 285.111694 3932471.0 287.068542 11841.0 299.127258 276139.0 319.095764 26652.0 322.502655 8003.0 351.120209 14223.0 369.132538 1692554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122136 PEPMASS=367.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=curcumin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122136 SCANS=19701 52.413582 4197.0 60.990219 4666.0 64.246674 4068.0 68.997726 6905.0 71.419853 4008.0 73.968727 5784.0 76.551468 5187.0 87.041023 4122.0 89.039307 10644.0 93.034187 4992.0 95.013496 3820.0 101.781837 4973.0 106.042137 28325.0 107.049767 9402.0 117.03476 40208.0 121.029099 8959.0 130.042557 35068.0 131.048615 6464.0 132.02153 184565.0 133.02951 56795.0 134.037247 9410237.0 135.042572 31673.0 136.239365 5404.0 145.029343 21622.0 146.03688 32891.0 147.045258 52962.0 148.053162 10779.0 149.060623 4939459.0 157.028534 5583.0 158.037186 2477821.0 159.040573 52308.0 160.016449 746887.0 161.024078 95803.0 171.045288 30362.0 172.048737 17387.0 173.060623 2075089.0 174.032349 52105.0 174.06427 21930.0 175.039917 550007.0 176.047516 25562.0 186.06749 6842.0 189.05542 7590.0 191.070984 38912.0 193.049301 39372.0 201.019226 480959.0 202.02713 311458.0 216.037766 4951.0 217.050537 2565364.0 218.054184 29921.0 231.061127 10921.0 352.094757 24418.0 367.118866 523988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122137 PEPMASS=391.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=curcumin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ INCHIAUX=VFLDPWHFBUODDF-FCXRPNKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122137 SCANS=19702 82.399452 3317.0 96.54599 2594.0 104.290756 2824.0 118.659203 3187.0 125.731148 2651.0 149.022827 22173.0 188.828491 2643.0 391.114532 2930810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122138 PEPMASS=432.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin -6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O2S/c1-15-8-10-17(11-9-15)28-21-20(22(30)25-14-24-21)26-23(28)31-13-19(29)27-12-4-6-16-5-2-3-7-18(16)27/h2-3,5,7-11,14H,4,6,12-13H2,1H3,(H,24,25,30) INCHIAUX=DFLVMUQOXCEBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122138 SCANS=19703 79.90123 3867.0 82.384888 3924.0 105.069542 4899.0 118.065018 119241.0 130.065018 24387.0 135.026306 4716.0 144.077713 3891.0 145.076385 5494.0 146.059647 19664.0 146.083801 4574.0 146.096252 9016.0 157.075592 20161.0 158.059464 25395.0 159.067947 5361.0 162.036789 125967.0 164.052536 16935.0 169.075562 18488.0 172.072845 6576.0 172.08757 42366.0 174.090363 5207.0 175.032318 23046.0 184.085922 22061.0 185.071838 4116.0 185.094467 19830.0 189.047806 136612.0 189.065796 8486.0 190.031662 186829.0 193.04277 51318.0 198.066116 22251.0 201.046906 4425.0 202.042587 40555.0 205.284149 4620.0 207.057648 4034.0 211.074249 9686.0 212.081467 927630.0 213.089127 181373.0 216.058487 155925.0 217.04277 17959.0 228.059601 8024.0 230.037811 616852.0 232.532211 5113.0 237.076843 22361.0 238.084579 99526.0 239.093048 8455.0 244.05336 4243714.0 253.052933 34870.0 256.040161 14003.0 257.048523 577742.0 262.063965 211188.0 270.056885 4405.0 271.064117 5095066.0 272.04718 6444.0 279.029846 67168.0 280.038513 24267.0 299.05899 7524709.0 321.042755 5714.0 432.08902 1994962.0 432.145264 113691.0 436.033722 4206.0 484.046539 4690.0 693.90155 4744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122139 PEPMASS=454.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin -6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O2S/c1-15-8-10-17(11-9-15)28-21-20(22(30)25-14-24-21)26-23(28)31-13-19(29)27-12-4-6-16-5-2-3-7-18(16)27/h2-3,5,7-11,14H,4,6,12-13H2,1H3,(H,24,25,30) INCHIAUX=DFLVMUQOXCEBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122139 SCANS=19704 54.307159 3265.0 71.011757 3234.0 74.830437 3314.0 104.274757 4736.0 118.06498 185827.0 130.064819 8313.0 132.080551 66376.0 143.088242 3833.0 146.059814 54781.0 158.060379 4919.0 174.091751 27981.0 196.054718 3807.0 196.07222 27783.0 231.112976 5993.0 249.073898 18005.0 250.319733 3518.0 279.030396 762696.0 280.038269 223001.0 281.045319 22389.0 289.06839 20426.0 293.04541 26063.0 301.01239 6346.0 321.040741 176048.0 333.032806 7032.0 351.042511 16052.0 373.027802 5466.0 434.110504 118578.0 443.115173 7503.0 454.129761 9003827.0 456.65921 3909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122140 PEPMASS=430.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-(4-methylphenyl)-8-(2-oxo-2-(1,2,3,4-tetrahydroquinolyl)ethylthio)hydropurin -6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H21N5O2S/c1-15-8-10-17(11-9-15)28-21-20(22(30)25-14-24-21)26-23(28)31-13-19(29)27-12-4-6-16-5-2-3-7-18(16)27/h2-3,5,7-11,14H,4,6,12-13H2,1H3,(H,24,25,30) INCHIAUX=DFLVMUQOXCEBDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122140 SCANS=19705 63.721821 2753.0 65.014023 96042.0 65.017548 5108.0 65.998047 61836.0 66.001312 3433.0 67.041687 2886.0 68.013847 6916.0 69.008987 2715.0 92.025238 81000.0 92.379539 3017.0 93.009193 6979.0 110.040382 3234.0 130.054153 2942.0 131.062637 3851.0 155.061478 721170.0 156.056839 14703.0 182.072235 6838.0 187.033875 3215.0 194.072815 5635.0 197.059479 145728.0 198.067307 53015.0 209.088394 7365.0 209.107681 3631.0 223.062103 21515.0 225.078217 374609.0 226.04512 5696.0 228.023361 21479.0 228.564087 3179.0 236.07048 114764.0 237.077988 13175.0 247.058975 4217.0 255.034668 439990.0 256.042511 1054827.0 257.048737 3239.0 264.06543 52952.0 265.071045 21192.0 268.042969 13492.0 269.05014 227977.0 279.032074 195205.0 279.06723 7010.0 297.044861 400848.0 309.058746 10633.0 319.027435 19959.0 356.093262 4569.0 359.557404 3175.0 387.125122 3647.0 397.80426 3216.0 430.074768 216014.0 430.135162 188716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122141 PEPMASS=450.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C24H27N3O3/c1-5-10-25-24(30)19-13-22(29)27(20-9-7-6-8-18(19)20)14-21(28)26-23-16(3)11-15(2)12-17(23)4/h6-9,11-13H,5,10,14H2,1-4H3,(H,25,30)(H,26,28) INCHIAUX=YIXRHBYCKPTWOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122141 SCANS=19706 64.823349 2185.0 78.064583 2915.0 82.409592 3039.0 89.170769 2576.0 96.227028 2751.0 103.876419 2953.0 104.300629 2562.0 116.050713 5674.0 128.05069 47304.0 130.066284 50852.0 144.04538 102720.0 156.069885 4424.0 157.078217 3584.0 158.048462 21338.0 158.061462 37413.0 160.040634 12090.0 172.040771 9998.0 174.055069 2843.0 176.071854 6120.0 190.419174 2637.0 197.108521 4881.0 199.123871 25169.0 201.10347 12065.0 209.318604 5804.0 213.103607 29749.0 220.650055 2952.0 229.098587 23070.0 243.113876 4948.0 245.093384 12307.0 275.105438 10523.0 319.14621 13464.0 404.197815 200401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122142 PEPMASS=406.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C24H27N3O3/c1-5-10-25-24(30)19-13-22(29)27(20-9-7-6-8-18(19)20)14-21(28)26-23-16(3)11-15(2)12-17(23)4/h6-9,11-13H,5,10,14H2,1-4H3,(H,25,30)(H,26,28) INCHIAUX=YIXRHBYCKPTWOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122142 SCANS=19707 66.738129 2748.0 70.06546 10883.0 86.060211 16366.0 99.634933 2388.0 128.049408 76655.0 130.065033 277423.0 133.051926 14250.0 144.044174 30648.0 146.059982 148235.0 156.044052 15585.0 156.562363 2678.0 157.075821 15618.0 158.045288 5758.0 158.059891 145348.0 171.053864 2811.0 173.07077 20292.0 183.055618 3174.0 186.054703 20084.0 187.122406 2926.0 199.050461 3697.0 201.065857 24882.0 213.100784 2890.0 215.11795 24517.0 231.112442 274882.0 233.683151 3277.0 243.084305 6006.0 243.112411 198226.0 271.107239 664290.0 281.701447 3001.0 284.138367 11731.0 359.782288 3062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122143 PEPMASS=428.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C24H27N3O3/c1-5-10-25-24(30)19-13-22(29)27(20-9-7-6-8-18(19)20)14-21(28)26-23-16(3)11-15(2)12-17(23)4/h6-9,11-13H,5,10,14H2,1-4H3,(H,25,30)(H,26,28) INCHIAUX=YIXRHBYCKPTWOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122143 SCANS=19708 52.212872 2484.0 68.588928 2605.0 71.470581 2598.0 91.054283 4536.0 104.280319 3314.0 104.707916 2720.0 210.341537 5439.0 212.192749 3097.0 220.028122 2861.0 255.26442 3020.0 263.264862 3445.0 428.193787 2626677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122144 PEPMASS=404.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C24H27N3O3/c1-5-10-25-24(30)19-13-22(29)27(20-9-7-6-8-18(19)20)14-21(28)26-23-16(3)11-15(2)12-17(23)4/h6-9,11-13H,5,10,14H2,1-4H3,(H,25,30)(H,26,28) INCHIAUX=YIXRHBYCKPTWOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122144 SCANS=19709 52.62566 2790.0 59.01342 11429.0 80.0504 3567.0 81.133003 2847.0 82.416206 2922.0 85.853897 3562.0 86.06115 5417.0 92.050407 16245.0 92.388763 3167.0 100.07692 16862.0 115.055077 18720.0 116.050591 116148.0 128.050598 504219.0 130.066223 447613.0 132.045868 13328.0 132.081406 5175.0 134.09819 6365.0 142.066132 20479.0 143.061371 6419.0 144.045486 856037.0 144.081436 17782.0 146.025253 4671.0 146.061539 15753.0 156.046051 16141.0 156.069 32260.0 157.053177 15946.0 157.076935 49737.0 158.048355 153313.0 158.061356 313019.0 159.069122 13947.0 160.040314 167747.0 160.077072 6558.0 167.060928 11038.0 169.076935 10633.0 172.040237 107199.0 174.056519 36262.0 176.071594 80110.0 181.076233 3161.0 182.049942 3672.0 183.056335 4470.0 183.092712 11542.0 184.040573 25948.0 186.056122 3653.0 188.035416 3032.0 191.059189 11182.0 195.092789 7144.0 197.108521 58276.0 199.124069 255713.0 200.109528 3582.0 201.103333 146159.0 202.051025 11103.0 213.103302 161404.0 215.118759 34391.0 227.083313 4640.0 229.098312 188031.0 229.124512 6044.0 231.113586 12308.0 243.113846 116125.0 245.093185 146699.0 245.120529 6192.0 269.093506 21261.0 275.10379 177375.0 287.103088 12632.0 316.92984 3041.0 319.144928 239990.0 333.126373 4017.0 351.135071 50575.0 404.197876 409841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122145 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-3-7-15(8-4-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ROFMJKYNXUUSHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122145 SCANS=19710 54.114319 3281.0 63.485802 3142.0 68.130577 3705.0 77.988136 3401.0 91.054153 7369.0 92.359589 4167.0 93.070053 5003.0 105.06987 8559.0 113.001007 3606.0 118.065071 15707.0 119.384987 3738.0 120.080742 25727.0 123.026443 3603.0 130.064987 70466.0 131.072861 31894.0 133.439148 3492.0 135.026382 17145.0 136.186401 4694.0 145.075943 29219.0 146.059738 18875.0 146.084259 3632.0 148.07576 25788.0 150.037216 20259.0 157.076202 28702.0 158.059998 37470.0 158.084198 13461.0 159.067963 26161.0 160.076355 5697.0 162.037003 370897.0 164.052933 42592.0 169.076202 24249.0 172.0867 107923.0 174.037292 18422.0 175.032516 54493.0 182.071609 4556.0 183.055176 5035.0 184.087326 35622.0 185.071365 8675.0 185.094986 23171.0 186.078781 5949.0 189.028 6535.0 189.047943 323399.0 190.03186 386380.0 193.042725 166052.0 198.064987 34196.0 200.079971 4068.0 201.048767 4516.0 202.043137 81529.0 207.059784 7265.0 208.564499 10106.0 211.073868 23198.0 212.081635 1246704.0 213.089493 134690.0 216.058807 228616.0 217.04187 26462.0 227.093384 4225.0 228.058258 8517.0 229.02832 3938.0 230.037994 677823.0 237.07724 39433.0 238.084579 127288.0 238.106216 3727.0 239.09317 16220.0 244.053543 3771564.0 246.069077 5768.0 253.054062 41004.0 256.041168 17056.0 257.048767 314676.0 262.063782 111999.0 271.064301 2272212.0 299.059235 4956317.0 406.132782 57270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122146 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-3-7-15(8-4-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ROFMJKYNXUUSHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122146 SCANS=19711 57.972012 5003.0 57.975182 97518.0 65.014053 129045.0 65.994598 3761.0 65.9981 73357.0 68.013672 6434.0 69.413841 2638.0 88.634338 2611.0 92.0252 72188.0 93.008774 5202.0 96.986588 4154.0 101.358429 2600.0 104.28154 3345.0 120.834518 2770.0 131.060822 5300.0 144.045547 26973.0 145.052826 3470.0 150.038071 3797.0 155.061157 759431.0 156.056168 15062.0 178.032684 56839.0 182.071747 49567.0 187.032959 20389.0 197.05928 58959.0 198.066498 20903.0 214.043655 5562.0 223.063339 3641.0 225.077911 722150.0 228.022873 23808.0 236.069382 6437.0 241.073196 10996.0 255.003601 6162.0 255.034302 217437.0 256.042114 299329.0 257.049835 127660.0 257.081543 3132.0 264.066467 3597.0 269.050812 24151.0 271.065613 41177.0 297.045074 38626.0 330.135498 44750.0 404.118317 314156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122147 PEPMASS=450.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-3-7-15(8-4-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ROFMJKYNXUUSHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122147 SCANS=19712 57.97522 23094.0 59.085819 2480.0 59.96751 2448.0 61.947189 2311.0 65.014091 21929.0 65.998108 16030.0 73.945427 2500.0 75.087212 2146.0 78.596283 2574.0 84.547119 2576.0 87.096603 2637.0 92.025162 13039.0 133.787903 3436.0 150.547104 2572.0 151.815781 2364.0 154.419724 2308.0 155.046646 4447.0 155.061035 139053.0 160.040497 3181.0 182.071548 5748.0 187.03331 4176.0 193.990158 3599.0 197.058731 10239.0 224.038589 20445.0 225.077728 101028.0 228.022598 3290.0 241.072662 2513.0 255.034576 40709.0 256.041962 46998.0 257.05072 31391.0 269.049774 5289.0 271.066406 5814.0 297.044647 10895.0 319.62384 3083.0 360.116791 3709.0 376.139618 3177.0 450.123932 74748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122148 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-3-7-15(8-4-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)16-9-5-14(2)6-10-16/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ROFMJKYNXUUSHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122148 SCANS=19713 57.687889 2555.0 73.688568 2868.0 86.114037 3144.0 95.840607 2717.0 104.268852 3778.0 118.445251 2790.0 118.630852 3382.0 124.278778 2556.0 136.187881 3124.0 157.940582 2938.0 185.370636 3084.0 249.073151 4564.0 279.030426 110847.0 280.036926 25653.0 321.039612 6742.0 428.114563 3105009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122149 PEPMASS=328.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2(O)C(O)=Nc3ccccc32)cc1OC INCHI=InChI=1S/C18H17NO5/c1-23-15-8-7-11(9-16(15)24-2)14(20)10-18(22)12-5-3-4-6-13(12)19-17(18)21/h3-9,22H,10H2,1-2H3,(H,19,21) INCHIAUX=SIMPBZKYKMVOJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122149 SCANS=19714 51.023319 3238.0 52.074841 2486.0 52.47617 2517.0 53.03627 3723.0 53.039059 73526.0 55.018478 8611.0 65.038902 18515.0 66.046829 43198.0 68.997253 13664.0 69.033813 15807.0 73.942131 2524.0 77.038818 12356.0 79.054512 154307.0 81.033653 14089.0 81.070053 32286.0 82.041473 12842.0 91.054039 6628.0 92.025711 6589.0 94.041367 97050.0 95.012573 3963.0 95.049171 22573.0 98.036369 18669.0 98.98407 6681.0 105.033348 16424.0 105.044823 3095.0 107.048859 16578.0 109.028488 46027.0 109.064697 81260.0 111.007347 17192.0 114.252434 2677.0 121.028343 15416.0 122.036163 126631.0 124.051514 4646.0 126.03112 59127.0 135.043396 3455.0 137.023453 4213.0 137.059555 5671.0 141.054718 21118.0 146.060089 11909.0 148.038498 19503.0 154.025192 12289.0 155.070251 104939.0 162.054443 4009.0 165.054504 2915842.0 165.605087 2964.0 181.086136 6195.0 196.077057 4258.0 209.217072 4257.0 224.994461 3868.0 250.086197 13213.0 268.094818 9814.0 310.108276 12317.0 328.132019 12872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122150 PEPMASS=350.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2(O)C(O)=Nc3ccccc32)cc1OC INCHI=InChI=1S/C18H17NO5/c1-23-15-8-7-11(9-16(15)24-2)14(20)10-18(22)12-5-3-4-6-13(12)19-17(18)21/h3-9,22H,10H2,1-2H3,(H,19,21) INCHIAUX=SIMPBZKYKMVOJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122150 SCANS=19715 51.058601 2225.0 55.436039 2148.0 56.193161 2447.0 71.749863 2483.0 79.021179 2544.0 92.362717 2443.0 130.208572 3025.0 146.932068 2483.0 162.424896 3033.0 165.054413 5721.0 170.021164 1515319.0 188.031677 5928.0 203.067581 25134.0 211.047241 15712.0 237.661621 2548.0 242.864029 2565.0 298.893707 2529.0 328.217651 2991.0 350.099335 542381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122151 PEPMASS=326.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2(O)C(O)=Nc3ccccc32)cc1OC INCHI=InChI=1S/C18H17NO5/c1-23-15-8-7-11(9-16(15)24-2)14(20)10-18(22)12-5-3-4-6-13(12)19-17(18)21/h3-9,22H,10H2,1-2H3,(H,19,21) INCHIAUX=SIMPBZKYKMVOJU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122151 SCANS=19716 77.372383 2195.0 104.285187 2657.0 105.56633 2744.0 109.856628 2317.0 118.030037 120768.0 118.648956 2747.0 142.395813 2401.0 144.045486 15288.0 146.024994 279799.0 158.132263 2128.0 203.574295 2321.0 204.082474 4016.0 221.721161 2599.0 250.050018 3532.0 279.858154 3546.0 280.153107 2244.0 282.111237 2985.0 326.11557 12843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122152 PEPMASS=440.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-15-9-8-14(2)18(23)11-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=JVKTZAMIEMORSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122152 SCANS=19717 51.578861 2479.0 51.62487 2815.0 53.73373 2275.0 59.013329 3832.0 62.350288 2403.0 63.536282 2687.0 92.387512 4298.0 104.292603 3494.0 116.05056 34952.0 118.657257 3754.0 118.666397 2952.0 124.056648 47621.0 125.449371 2834.0 128.050308 164815.0 130.065979 162840.0 140.319641 2922.0 142.065353 10046.0 144.045105 345758.0 144.080856 5442.0 156.045395 13912.0 156.068848 12808.0 157.053497 3691.0 157.076874 13831.0 158.04805 76771.0 158.061081 124355.0 160.040115 10697.0 169.076584 4251.0 172.039978 27701.0 174.055481 13521.0 176.07132 48279.0 183.092514 5414.0 184.040375 25354.0 197.107956 24124.0 199.123871 83758.0 201.103546 15878.0 202.050629 29335.0 208.943756 10284.0 211.722229 3224.0 213.103226 98573.0 213.126617 4069.0 215.118652 14755.0 229.097885 108249.0 235.924423 3059.0 243.112091 4034.0 245.092621 15862.0 269.093658 44057.0 275.104401 16988.0 289.098267 12206.0 309.103821 37019.0 394.156921 843117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122153 PEPMASS=394.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-15-9-8-14(2)18(23)11-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=JVKTZAMIEMORSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122153 SCANS=19718 59.013241 27056.0 74.283859 3275.0 74.660057 2773.0 78.522728 2994.0 86.060959 6198.0 92.050278 20766.0 100.076523 27230.0 102.034409 4280.0 104.050377 5719.0 115.05526 35668.0 116.050453 200570.0 118.029907 5245.0 121.24366 2883.0 124.05661 209262.0 124.066917 7436.0 128.050491 843160.0 130.066116 748746.0 131.037842 7124.0 132.044983 17305.0 136.227951 5215.0 142.029831 5207.0 142.06601 37386.0 143.061249 18880.0 144.04538 1680799.0 146.02475 7648.0 146.061096 29445.0 156.045547 87942.0 156.068771 61354.0 157.052917 19742.0 157.076828 68293.0 158.048187 258557.0 158.061203 513972.0 160.040314 169643.0 160.07576 4796.0 164.05188 43555.0 167.061218 13266.0 169.077194 17337.0 172.040405 159524.0 174.055969 64916.0 176.071716 140795.0 182.047897 30840.0 183.056427 6891.0 183.092651 16777.0 184.040344 86328.0 195.092789 21038.0 197.108368 79993.0 199.123932 332240.0 201.103348 185054.0 202.051086 112496.0 213.103348 259593.0 214.08754 7401.0 215.118637 49820.0 225.103821 5711.0 227.082245 6258.0 228.090866 4056.0 229.097977 435582.0 231.114456 12633.0 243.113693 135471.0 245.064438 6242.0 245.092941 188605.0 263.119019 5474.0 269.092926 182985.0 275.103882 191326.0 277.098846 6035.0 287.105988 11594.0 289.098022 202983.0 309.104431 325935.0 330.986694 3458.0 394.157074 1285961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122154 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-15-9-8-14(2)18(23)11-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=JVKTZAMIEMORSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122154 SCANS=19719 52.50515 2745.0 53.002838 2641.0 55.570499 2471.0 58.906738 2438.0 62.603291 2457.0 76.564537 2472.0 86.060181 19473.0 93.441467 2529.0 97.051941 2454.0 122.00769 2724.0 128.049316 107472.0 130.065018 344774.0 133.052139 19455.0 135.575943 2698.0 144.044434 33337.0 146.060013 168382.0 156.044479 19408.0 157.075882 20504.0 157.946472 3109.0 158.059937 194835.0 169.07576 3457.0 173.070816 29602.0 174.054794 3983.0 186.055161 22245.0 187.123245 6299.0 194.487152 2902.0 199.048981 3533.0 201.065659 26824.0 213.100204 2676.0 215.117645 18679.0 231.112518 326994.0 243.112595 207878.0 243.135147 2651.0 265.365143 2977.0 271.107239 736947.0 284.138519 14941.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122155 PEPMASS=418.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-15-9-8-14(2)18(23)11-15/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=JVKTZAMIEMORSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122155 SCANS=19720 59.451172 2874.0 60.52935 2430.0 62.0742 2614.0 67.484352 2602.0 72.953392 2659.0 82.383293 3675.0 83.945938 2557.0 104.268608 3108.0 128.049057 3419.0 130.064697 6198.0 158.060257 3356.0 197.639114 3350.0 210.823776 5573.0 231.111908 11210.0 243.11171 5622.0 271.107208 10952.0 293.087158 4247.0 307.103333 4810.0 400.141541 22893.0 418.152893 3151594.0 436.162781 4682.0 440.136169 3136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122156 PEPMASS=476.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-bromophenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carbo xamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1 INCHI=InChI=1S/C20H17BrN2O3S2/c21-16-7-9-17(10-8-16)22-20(24)18-12-14-4-1-2-5-15(14)13-23(18)28(25,26)19-6-3-11-27-19/h1-11,18H,12-13H2,(H,22,24) INCHIAUX=NKKYHFAKFOOSAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122156 SCANS=19721 66.753563 3820.0 69.688431 3303.0 70.995461 28573.0 82.995789 20958.0 83.678497 3009.0 85.01107 16217.0 90.967194 31808.0 97.010803 46314.0 98.990067 791767.0 102.967133 6287.0 103.054291 40277.0 104.062424 3479.0 104.301979 4030.0 105.069687 7321.0 111.001228 3906.0 113.407013 3567.0 115.053726 4547.0 117.057617 4053.0 117.069618 3517.0 130.065292 3001664.0 130.962067 69636.0 131.073074 33873.0 132.080933 151795.0 146.060608 4983.0 146.956985 3728752.0 148.972717 23248.0 156.623734 4384.0 158.002426 4556.0 162.45253 3484.0 164.967987 13659.0 169.960144 17696.0 185.042526 25288.0 212.05278 33077.0 214.068756 40717.0 278.030426 3583118.0 281.160492 3207.0 316.626221 3536.0 476.994598 95057.0 745.766418 4296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122157 PEPMASS=474.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-bromophenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carbo xamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1 INCHI=InChI=1S/C20H17BrN2O3S2/c21-16-7-9-17(10-8-16)22-20(24)18-12-14-4-1-2-5-15(14)13-23(18)28(25,26)19-6-3-11-27-19/h1-11,18H,12-13H2,(H,22,24) INCHIAUX=NKKYHFAKFOOSAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122157 SCANS=19722 68.995483 3802.0 73.971817 2878.0 82.995987 1493152.0 92.404213 2744.0 92.995789 3272.0 126.985687 23901.0 131.549957 2935.0 146.957977 878568.0 150.572037 2756.0 192.98941 5952.0 197.064148 3500.0 209.265076 2874.0 209.283615 4251.0 210.833984 3429.0 213.437881 2700.0 230.987381 3254.0 242.987961 3753.0 254.985779 11223.0 266.985168 3391.0 267.036438 3608.0 275.900421 3155.0 290.983856 4072.0 304.9823 4119.0 316.981628 2794.0 428.743073 3031.0 434.971832 3121.0 454.972595 16041.0 474.984619 30802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122158 PEPMASS=498.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-bromophenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carbo xamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1 INCHI=InChI=1S/C20H17BrN2O3S2/c21-16-7-9-17(10-8-16)22-20(24)18-12-14-4-1-2-5-15(14)13-23(18)28(25,26)19-6-3-11-27-19/h1-11,18H,12-13H2,(H,22,24) INCHIAUX=NKKYHFAKFOOSAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122158 SCANS=19723 50.68454 2549.0 56.965389 9878.0 58.17223 2849.0 82.411438 3242.0 118.014923 3440.0 120.878113 2952.0 130.065201 23694.0 210.047562 5486.0 256.457489 2626.0 380.11908 3042.0 443.015198 3266.0 485.425842 3136.0 498.46701 6630.0 498.975677 2002418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122159 PEPMASS=510.956 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-bromophenyl)[2-(2-thienylsulfonyl)(3-1,2,3,4-tetrahydroisoquinolyl)]carbo xamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1 INCHI=InChI=1S/C20H17BrN2O3S2/c21-16-7-9-17(10-8-16)22-20(24)18-12-14-4-1-2-5-15(14)13-23(18)28(25,26)19-6-3-11-27-19/h1-11,18H,12-13H2,(H,22,24) INCHIAUX=NKKYHFAKFOOSAJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122159 SCANS=19724 82.995987 439613.0 88.099083 2943.0 92.40036 2701.0 94.244797 2937.0 100.198799 2728.0 101.056137 2511.0 102.047508 2480.0 102.956619 10450.0 112.985947 4932.0 126.985626 11036.0 146.958313 405791.0 238.933624 4982.0 290.986511 4149.0 322.599091 3800.0 341.521667 2943.0 341.684357 2747.0 356.976105 2999.0 470.978241 2639.0 474.980316 29337.0 510.985382 19512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122160 PEPMASS=395.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[(3-chloro-2-methylphenyl)amino]thioxomethyl}(3,4,5-trimethoxyphenyl)carbox amide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(S)=Nc2cccc(Cl)c2C)cc(OC)c1OC INCHI=InChI=1S/C18H19ClN2O4S/c1-10-12(19)6-5-7-13(10)20-18(26)21-17(22)11-8-14(23-2)16(25-4)15(9-11)24-3/h5-9H,1-4H3,(H2,20,21,22,26) INCHIAUX=DRAXNORTYURXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122160 SCANS=19725 53.039028 67423.0 54.68586 2770.0 55.054508 3753.0 65.03894 30733.0 66.046593 5302.0 67.05439 12770.0 68.026077 3909.0 68.997452 3255.0 69.033607 6521.0 69.347633 2789.0 69.782677 3401.0 70.990417 2707.0 75.04409 12581.0 77.038643 3047.0 79.054398 166020.0 81.033653 116976.0 81.070068 83603.0 82.040993 4387.0 83.049393 3201.0 85.028351 4279.0 91.054153 6711.0 92.025719 4545.0 93.033257 14223.0 94.041321 25161.0 95.049042 39575.0 96.056953 83058.0 97.027496 3208.0 99.043823 3561.0 105.043961 3091.0 106.040993 5972.0 107.04879 12961.0 108.056702 33931.0 109.02832 25993.0 109.064659 123392.0 111.043839 7184.0 111.080391 28863.0 113.02314 24611.0 113.059433 28072.0 121.028236 17993.0 122.03595 109717.0 123.043777 11615.0 124.051758 200024.0 125.059776 5147.0 127.038719 4095.0 128.046753 37343.0 137.02327 48777.0 137.058701 2640.0 138.067947 23429.0 139.0383 12132.0 139.07515 282515.0 141.017899 36266.0 143.070175 12067.0 151.038483 41886.0 152.046509 376051.0 154.06221 67136.0 155.033615 3129.0 156.041214 77240.0 157.617661 3450.0 167.070694 4823.0 169.085526 56061.0 180.04071 4092.0 184.036346 34026.0 185.080734 21287.0 195.06488 2699712.0 196.067917 4004.0 212.091248 79519.0 222.419083 3176.0 284.348511 3170.0 377.054901 3376.0 395.08017 37488.0 395.252289 5692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122161 PEPMASS=393.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[(3-chloro-2-methylphenyl)amino]thioxomethyl}(3,4,5-trimethoxyphenyl)carbox amide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(S)=Nc2cccc(Cl)c2C)cc(OC)c1OC INCHI=InChI=1S/C18H19ClN2O4S/c1-10-12(19)6-5-7-13(10)20-18(26)21-17(22)11-8-14(23-2)16(25-4)15(9-11)24-3/h5-9H,1-4H3,(H2,20,21,22,26) INCHIAUX=DRAXNORTYURXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122161 SCANS=19726 66.76133 3000.0 68.995209 3086.0 73.0224 2114.0 81.77845 2512.0 83.889954 2391.0 92.401756 2768.0 102.245064 2408.0 104.314667 4181.0 118.992493 2559.0 124.196541 2270.0 124.265053 2348.0 135.137268 2228.0 142.992569 3081.0 165.022263 29918.0 179.6064 2648.0 192.989441 62826.0 197.983521 3055.0 210.077194 438910.0 242.985733 48830.0 254.985764 15431.0 266.983185 2793.0 323.982147 4729.0 334.08374 3082.0 384.686279 2585.0 392.97641 116811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122162 PEPMASS=417.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[(3-chloro-2-methylphenyl)amino]thioxomethyl}(3,4,5-trimethoxyphenyl)carbox amide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(S)=Nc2cccc(Cl)c2C)cc(OC)c1OC INCHI=InChI=1S/C18H19ClN2O4S/c1-10-12(19)6-5-7-13(10)20-18(26)21-17(22)11-8-14(23-2)16(25-4)15(9-11)24-3/h5-9H,1-4H3,(H2,20,21,22,26) INCHIAUX=DRAXNORTYURXSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122162 SCANS=19727 58.996689 2607.0 102.860359 2261.0 107.733994 2157.0 136.223633 2379.0 165.810532 2237.0 195.06517 10668.0 205.620773 2822.0 234.074326 2951.0 276.029541 11503.0 304.028992 2517.0 376.132355 8754.0 417.063507 52940.0 417.215881 2823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122163 PEPMASS=372.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C(CC(=O)O)N=C(O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=JGVXLMNKLLXCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122163 SCANS=19728 55.018391 5430.0 57.960819 4398.0 65.038933 116010.0 65.042717 5861.0 67.054588 7894.0 68.997498 24714.0 70.029167 39613.0 77.039047 17552.0 81.033607 7790.0 91.054237 55257.0 92.380623 4564.0 93.033539 186226.0 93.070084 62060.0 95.013046 17466.0 95.049187 1676686.0 95.21653 4853.0 103.054138 51816.0 111.043961 362393.0 119.04892 31020.0 121.06472 223294.0 121.074707 7600.0 122.691452 8070.0 123.043938 12611561.0 123.398804 10622.0 124.590157 4424.0 125.023232 4943.0 134.060028 18189.0 147.043625 100711.0 149.023209 1813402.0 163.111298 9424.0 164.071152 9828.0 165.054703 756347.0 165.090805 1318128.0 166.049728 2265620.0 189.091049 57101.0 207.101349 5980560.0 212.177628 5650.0 234.353119 5318.0 236.054779 64049.0 312.122803 44374.0 347.892822 4809.0 349.441254 4692.0 367.483215 5196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122164 PEPMASS=370.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C(CC(=O)O)N=C(O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=JGVXLMNKLLXCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122164 SCANS=19729 59.013451 178978.0 59.016842 7070.0 71.911438 2470.0 77.539703 2717.0 84.857132 2720.0 91.018806 25043.0 109.029213 10460.0 119.049873 20740.0 119.399017 3108.0 121.029167 10336.0 133.028885 5287.0 134.024368 17161.0 164.035187 1527211.0 205.086807 61673.0 211.570602 6330.0 268.061859 17551.0 326.139374 11839.0 332.476196 3232.0 370.129761 2196582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122165 PEPMASS=394.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C(CC(=O)O)N=C(O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=JGVXLMNKLLXCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122165 SCANS=19730 51.418491 2449.0 54.794819 2058.0 91.054253 32220.0 95.109962 2478.0 104.284142 3214.0 128.407425 2131.0 134.095657 2468.0 138.514236 2490.0 188.031616 283288.0 206.042236 5520.0 212.779968 2881.0 229.058548 14039.0 259.016449 4092.0 376.074829 9045.0 394.125885 178262.0 419.631836 2644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122166 PEPMASS=741.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(C(CC(=O)O)N=C(O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C20H21NO6/c1-2-9-25-15-6-3-13(4-7-15)16(11-19(22)23)21-20(24)14-5-8-17-18(10-14)27-12-26-17/h3-8,10,16H,2,9,11-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=JGVXLMNKLLXCII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122166 SCANS=19731 57.252609 2765.0 59.01342 52773.0 63.064968 3308.0 70.724152 3061.0 79.424973 3522.0 90.025627 3458.0 91.019218 4588.0 104.697823 4251.0 119.050423 4200.0 134.024841 3794.0 164.035385 337659.0 205.086426 5639.0 209.901611 8107.0 223.016708 3104.0 258.532532 3234.0 268.061951 3749.0 293.519928 3653.0 329.998627 3411.0 370.12973 1033571.0 622.276001 3401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122167 PEPMASS=286.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-cyclopropyl-3-indol-3-ylpropanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC1CC1 INCHI=InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=YWFCOKHWFVFELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122167 SCANS=19732 58.065609 174305.0 58.068901 6868.0 64.777672 2906.0 68.076042 2847.0 92.377937 3025.0 104.285263 3811.0 107.939194 2793.0 115.0541 21475.0 117.057297 11354.0 118.065277 29422.0 130.065079 249942.0 132.08075 608078.0 142.065094 76298.0 144.044296 3472.0 144.080521 65090.0 146.06012 43161.0 156.080597 18672.0 158.060257 4288.0 158.083527 50168.0 159.09166 2345316.0 160.075592 107264.0 169.075928 275337.0 169.089401 5113.0 170.059906 358385.0 183.091522 84963.0 184.075333 38654.0 187.086365 340114.0 188.070541 33634.0 194.704712 3363.0 201.102127 1012052.0 211.086166 48190.0 227.117279 6043.0 229.096954 843545.0 244.14476 4843.0 286.154907 16351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122168 PEPMASS=308.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-cyclopropyl-3-indol-3-ylpropanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC1CC1 INCHI=InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=YWFCOKHWFVFELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122168 SCANS=19733 56.89772 2336.0 70.950508 2131.0 86.132179 2223.0 92.380989 2914.0 118.662849 2439.0 130.01886 2520.0 136.216156 3195.0 136.719666 2471.0 176.641449 2358.0 212.489883 2396.0 251.079529 17981.0 290.124207 3271.0 308.136353 1900751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122169 PEPMASS=284.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-cyclopropyl-3-indol-3-ylpropanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC1CC1 INCHI=InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=YWFCOKHWFVFELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122169 SCANS=19734 55.16935 3209.0 58.029289 59214.0 60.352009 2772.0 60.54792 2744.0 66.753807 2947.0 70.029411 66125.0 70.868874 2601.0 72.044952 3978.0 82.414612 2963.0 83.024788 18181.0 84.045273 3143.0 86.024498 21315.0 86.060898 106120.0 95.061111 29793.0 96.045227 11057.0 98.02462 113642.0 98.03141 5544.0 109.040947 4195.0 111.056313 129998.0 113.071983 3069433.0 116.050461 4765.0 121.715172 2628.0 130.065277 4113.0 137.071655 2945.0 142.066238 36526.0 146.375412 2760.0 153.066727 26971.0 155.082611 782419.0 163.362915 2592.0 199.072067 6018.0 209.481979 10870.0 225.103165 35250.0 242.129822 19161.0 261.208038 2931.0 284.140442 1083754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122170 PEPMASS=330.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(acetylamino)-N-cyclopropyl-3-indol-3-ylpropanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC1CC1 INCHI=InChI=1S/C16H19N3O2/c1-10(20)18-15(16(21)19-12-6-7-12)8-11-9-17-14-5-3-2-4-13(11)14/h2-5,9,12,15,17H,6-8H2,1H3,(H,18,20)(H,19,21) INCHIAUX=YWFCOKHWFVFELC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122170 SCANS=19735 50.536041 2160.0 51.296909 2190.0 58.02932 5179.0 66.753899 2940.0 70.029587 16559.0 70.112427 2520.0 73.96814 3205.0 86.060822 15677.0 98.024597 26801.0 99.925987 17954.0 104.303291 3234.0 105.242523 2739.0 111.056519 21179.0 113.072083 646926.0 142.065948 5561.0 155.082611 70579.0 201.415955 2507.0 205.861191 3572.0 207.692703 16388.0 242.128632 2914.0 261.850952 3515.0 284.140442 442161.0 303.222382 4243.0 344.669128 2411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122171 PEPMASS=359.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-(2,2,3,3-tetrafluoropropanoylamino)propanoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C(F)(F)C(F)F INCHI=InChI=1S/C16H16F4N2O3/c1-2-25-13(23)12(22-15(24)16(19,20)14(17)18)7-9-8-21-11-6-4-3-5-10(9)11/h3-6,8,12,14,21H,2,7H2,1H3,(H,22,24) INCHIAUX=SHIHBULMVCOMEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122171 SCANS=19736 50.003151 26524.0 59.769951 2684.0 68.143867 2369.0 68.995621 3383.0 70.993599 2909.0 80.995644 126533.0 81.993134 19872.0 88.000191 14216.0 92.995796 39965.0 98.996147 16406.0 100.000282 47706.0 112.003342 3213.0 115.995354 18024.0 116.050491 72161.0 120.006554 31180.0 128.025024 5229.0 128.03537 107893.0 128.046112 4526.0 140.050674 2748.0 144.00769 4373.0 154.053513 12291.0 155.061295 3954.0 163.996536 352915.0 177.046234 12317.0 183.055847 16785.0 184.00267 180932.0 189.046295 4537.0 190.029358 3112.0 202.013321 3192.0 209.052078 38022.0 227.046021 14813.0 229.059174 9878.0 230.044586 813328.0 242.985886 11983.0 253.041733 5045.0 254.986496 4294.0 257.093079 4701.0 273.047638 14214.0 292.98349 13988.0 293.053772 12453.0 358.971252 17935.0 359.102844 86016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122172 PEPMASS=361.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-(2,2,3,3-tetrafluoropropanoylamino)propanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C(F)(F)C(F)F INCHI=InChI=1S/C16H16F4N2O3/c1-2-25-13(23)12(22-15(24)16(19,20)14(17)18)7-9-8-21-11-6-4-3-5-10(9)11/h3-6,8,12,14,21H,2,7H2,1H3,(H,22,24) INCHIAUX=SHIHBULMVCOMEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122172 SCANS=19737 63.829479 2579.0 67.313637 3236.0 70.028954 5340.0 73.949051 3338.0 74.024094 20902.0 92.374207 2881.0 102.055023 33735.0 103.054367 5627.0 104.279617 3332.0 115.054176 529023.0 116.049072 6884.0 117.057083 56139.0 117.069687 11955.0 118.065033 105797.0 128.904419 3380.0 130.065079 1119488.0 131.073166 45258.0 132.080673 338848.0 140.049438 5835.0 142.065063 777549.0 143.060837 4601.0 143.072754 110284.0 144.080795 50807.0 146.059799 60349.0 156.067841 3966.0 157.075836 47116.0 158.083771 1229278.0 159.067596 3523.0 160.075607 182385.0 160.090866 5820.0 168.06868 7005.0 169.075989 44222.0 170.05986 603697.0 174.091049 31938.0 179.059418 3438.0 185.070663 71783.0 186.078445 25101.0 188.070297 110410.0 199.066757 22322.0 215.094223 2870.0 216.10173 433001.0 218.065186 19086.0 219.072128 31951.0 229.057205 16010.0 232.072998 13059.0 238.045441 5923.0 239.077896 12673.0 242.058044 4363.0 247.068481 4293.0 249.062775 98203.0 258.05307 12871.0 260.068909 24217.0 269.069 205526.0 270.052826 16235.0 287.079651 1706635.0 297.062714 6121.0 315.074432 451795.0 343.105774 89041.0 361.116638 139343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122173 PEPMASS=395.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-(2,2,3,3-tetrafluoropropanoylamino)propanoate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C(F)(F)C(F)F INCHI=InChI=1S/C16H16F4N2O3/c1-2-25-13(23)12(22-15(24)16(19,20)14(17)18)7-9-8-21-11-6-4-3-5-10(9)11/h3-6,8,12,14,21H,2,7H2,1H3,(H,22,24) INCHIAUX=SHIHBULMVCOMEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122173 SCANS=19738 68.995338 9222.0 73.955299 2333.0 75.13327 2091.0 92.825653 2488.0 102.94886 10371.0 106.925812 2216.0 116.050377 2480.0 118.656776 2952.0 118.992897 3968.0 128.035568 2470.0 130.992142 27984.0 135.572815 2936.0 146.938705 12202.0 163.996384 16965.0 168.989349 4732.0 180.989304 10613.0 184.003265 4431.0 190.928314 13154.0 196.02742 2268.0 216.989166 2993.0 226.872345 2578.0 230.045105 10002.0 266.986298 3365.0 280.983063 3492.0 304.982941 4225.0 330.980103 73151.0 354.980225 17418.0 359.102661 30944.0 374.985962 14746.0 394.986115 15237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122174 PEPMASS=383.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3-indol-3-yl-2-(2,2,3,3-tetrafluoropropanoylamino)propanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)C(F)(F)C(F)F INCHI=InChI=1S/C16H16F4N2O3/c1-2-25-13(23)12(22-15(24)16(19,20)14(17)18)7-9-8-21-11-6-4-3-5-10(9)11/h3-6,8,12,14,21H,2,7H2,1H3,(H,22,24) INCHIAUX=SHIHBULMVCOMEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122174 SCANS=19739 61.075809 2590.0 68.145554 2197.0 79.783096 2367.0 80.947617 2393.0 82.386147 2825.0 97.217361 2018.0 105.240303 2673.0 109.952904 2333.0 130.065002 27518.0 136.201202 2919.0 225.350891 2588.0 383.042053 5109.0 383.098022 154405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122175 PEPMASS=474.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C25H20FN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=AJWDAMKOZTXGIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122175 SCANS=19740 92.400146 3691.0 107.225967 2869.0 110.041183 51065.0 115.055267 16746.0 115.445992 3061.0 116.050522 33283.0 118.682838 4128.0 128.050598 78803.0 130.066254 64423.0 132.045166 10270.0 142.030029 6487.0 142.065796 5022.0 143.061432 5105.0 144.032684 5812.0 144.045441 139995.0 144.081268 4155.0 146.025162 4484.0 152.051666 10863.0 152.237885 2907.0 156.045914 6564.0 158.048172 32142.0 158.061127 143226.0 160.040115 14977.0 169.078156 3592.0 172.040359 11026.0 176.071411 13176.0 184.040451 49102.0 202.050842 16673.0 207.617371 2554.0 212.323349 2620.0 231.091263 5001.0 245.108047 5275.0 247.124146 50913.0 261.103241 27087.0 263.121613 3358.0 277.098328 32741.0 291.113922 3709.0 295.088623 84835.0 317.093475 15618.0 323.103119 36759.0 428.141235 652853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122176 PEPMASS=428.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C25H20FN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=AJWDAMKOZTXGIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122176 SCANS=19741 56.986279 3117.0 65.589363 3757.0 65.998207 6112.0 66.757629 4287.0 90.034897 5961.0 90.185692 3057.0 92.050468 19327.0 92.398697 3374.0 102.034821 24190.0 104.050392 7303.0 104.416557 3028.0 110.041161 298623.0 115.055397 61488.0 116.050621 231703.0 118.029839 16571.0 128.05069 413350.0 129.058838 3200.0 130.066299 361746.0 131.037323 7211.0 132.04567 36790.0 136.021393 10452.0 142.029938 62664.0 142.066223 44477.0 143.061798 24179.0 144.045593 732850.0 144.081985 15175.0 145.077393 7117.0 146.024765 47394.0 146.061401 27293.0 147.04512 4464.0 148.076706 5933.0 150.036575 21984.0 152.051926 36351.0 155.037689 4394.0 155.061539 5444.0 156.045792 57794.0 156.068161 25745.0 157.053131 13336.0 158.048325 106536.0 158.061264 719441.0 159.032639 13580.0 160.040298 79039.0 167.061783 23266.0 169.077301 40219.0 172.040421 103951.0 174.055618 26671.0 176.071747 52355.0 182.049286 13607.0 184.040298 208979.0 186.055435 12608.0 200.058136 3906.0 202.051437 58460.0 206.096848 3488.0 208.101395 15504.0 231.092209 50541.0 232.101013 13002.0 237.084946 4387.0 243.092804 16499.0 245.108398 33241.0 246.095963 3926.0 247.12413 487954.0 248.109344 3864.0 249.103897 18669.0 261.103149 99328.0 263.11972 37429.0 277.067627 6223.0 277.098724 137723.0 279.112 3956.0 291.113892 158404.0 291.883575 12432.0 293.092621 29021.0 295.088806 1444029.0 311.781494 3340.0 317.092987 151571.0 323.103607 480579.0 335.103363 3357.0 339.077301 17587.0 353.727966 3440.0 360.776764 3814.0 385.135529 7577.0 406.499725 3705.0 428.141449 1314892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122177 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C25H20FN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=AJWDAMKOZTXGIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122177 SCANS=19742 65.039047 50996.0 66.74929 2990.0 66.757851 2546.0 67.254013 3029.0 79.856613 2852.0 82.029091 31471.0 82.405762 4529.0 82.510643 3109.0 83.139069 2904.0 84.11866 2997.0 91.054451 2869353.0 92.385223 4189.0 104.292503 3451.0 104.778511 3558.0 128.04982 24436.0 130.065033 19398.0 132.080154 3856.0 146.060257 12555.0 156.044373 5444.0 158.061203 4383.0 166.257675 3792.0 168.027802 3327.0 180.08078 116140.0 183.056335 3579.0 192.080734 6970.0 199.050186 14278.0 204.080612 42401.0 205.088837 5860.0 206.059967 22732.0 216.080673 6919.0 217.088379 67876.0 218.09642 402547.0 220.111145 3995.0 232.075378 40885.0 233.082306 3550.0 233.106979 87094.0 235.086487 14638.0 261.101868 47184.0 279.112549 18732.0 291.11264 207943.0 319.107483 1694929.0 332.137756 34110.0 426.718994 3941.0 430.10788 5890.0 430.606323 13603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122178 PEPMASS=452.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C25H20FN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=AJWDAMKOZTXGIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122178 SCANS=19743 66.748291 3267.0 73.959793 2867.0 81.782593 2373.0 91.054314 27945.0 118.662727 2810.0 137.116776 2894.0 269.128082 3872.0 313.188934 2770.0 353.98172 3084.0 431.10733 6688.0 431.608734 6758.0 440.111633 4584.0 440.612244 4566.0 452.137909 2138063.0 474.118164 3715.0 492.130859 6631.0 493.16806 23245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122179 PEPMASS=417.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST077156 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21 INCHI=InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2 INCHIAUX=HJBUYKZTEBZNSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122179 SCANS=19744 65.0028 6376.0 73.113907 3190.0 82.709343 3123.0 91.018837 1041794.0 93.034508 15457.0 95.013618 6723.0 107.013496 3812.0 108.021744 41784.0 109.029457 3220.0 117.034866 4948.0 118.645142 3274.0 118.711197 4544.0 119.050247 3209564.0 135.008911 2026052.0 145.029877 16206.0 148.016632 46835.0 149.024338 22869.0 153.019455 964870.0 157.966766 4431.0 161.023636 4519.0 169.065887 3822.0 180.006653 137705.0 213.055786 38500.0 254.059296 7490.0 255.066498 3300622.0 285.40567 3359.0 307.098755 3889.0 380.179688 3616.0 406.618835 3849.0 417.119293 817767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122180 PEPMASS=441.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST077156 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21 INCHI=InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2 INCHIAUX=HJBUYKZTEBZNSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122180 SCANS=19745 61.40176 2521.0 66.727837 3115.0 71.443817 2589.0 76.359894 2636.0 81.671097 2542.0 83.389381 2592.0 92.360336 3936.0 105.336258 2364.0 139.925247 2371.0 141.248337 3291.0 161.986328 2842.0 162.306732 2605.0 223.838303 2756.0 441.114777 1819784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122181 PEPMASS=835.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST077156 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21 INCHI=InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2 INCHIAUX=HJBUYKZTEBZNSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122181 SCANS=19746 75.780357 3156.0 82.400093 3994.0 91.018806 85866.0 109.734451 4065.0 119.050133 289891.0 135.008636 233408.0 146.48912 3534.0 153.019043 129768.0 170.318604 3504.0 180.006332 7114.0 183.855652 3621.0 211.945877 3603.0 255.066086 227577.0 417.119293 379285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122182 PEPMASS=490.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[3-methoxy-4-(phenylmethoxy)phenyl]-2,2-dimethyl-1,2,3,5,6-pentahydrobenzo[a ]phenanthridin-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 INCHI=InChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,32,34H,18-20H2,1-3H3 INCHIAUX=MLTDCNGICDWACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122182 SCANS=19747 50.69202 3205.0 55.05481 3631.0 58.961189 3159.0 82.401779 3512.0 83.049728 23900.0 92.382881 3683.0 118.659081 4245.0 132.922791 3208.0 136.219208 4090.0 165.070419 5666.0 189.27272 3201.0 191.073807 22997.0 192.08075 665990.0 193.090454 5210.0 194.096512 14499.0 218.096054 23010.0 220.075668 417127.0 225.078186 7608.0 232.111618 28584.0 234.092117 5217.0 234.127808 4817.0 243.238068 3363.0 246.091064 63440.0 258.12793 49707.0 260.106262 28977.0 275.132233 6114.0 276.138184 6106402.0 317.706848 3758.0 464.792084 3460.0 490.238037 7572.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122183 PEPMASS=488.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[3-methoxy-4-(phenylmethoxy)phenyl]-2,2-dimethyl-1,2,3,5,6-pentahydrobenzo[a ]phenanthridin-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 INCHI=InChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,32,34H,18-20H2,1-3H3 INCHIAUX=MLTDCNGICDWACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122183 SCANS=19748 57.40554 3072.0 67.018517 55685.0 67.262047 2696.0 68.997963 13318.0 69.034126 3780.0 71.013397 3517.0 81.03437 6844.0 83.013443 4095.0 92.384644 3573.0 93.034447 6946.0 95.013817 68484.0 106.652779 2869.0 107.01387 32751.0 108.021744 246670.0 109.029053 3566.0 110.000816 3595.0 111.008781 17470.0 118.655022 3019.0 121.02951 29983.0 123.008858 224847.0 123.045212 201664.0 125.024307 42924.0 136.213821 3650.0 138.03212 6468.0 151.004227 4592.0 185.402115 2602.0 205.769806 2906.0 209.013306 11283.0 213.092804 12649.0 247.244507 2967.0 254.09761 6917.0 262.124329 4651.0 274.124542 33118.0 282.091797 6432.0 290.118347 53279.0 292.134064 185892.0 294.091003 6624.0 297.079132 127998.0 298.086975 23287.0 310.087921 5417.0 310.159485 15295.0 312.102753 92947.0 320.146301 4242.0 326.081146 3471.0 326.155151 6263.0 336.139404 4844.0 338.154785 13707.0 348.102753 15360.0 349.109589 11477.0 350.121826 4755.0 353.141815 4628.0 354.150116 14432.0 364.13504 25954.0 366.14978 767270.0 381.138489 28451.0 382.14447 100407.0 396.162445 24117.0 397.168121 665417.0 429.157379 4364.0 488.222992 794438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122184 PEPMASS=512.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[3-methoxy-4-(phenylmethoxy)phenyl]-2,2-dimethyl-1,2,3,5,6-pentahydrobenzo[a ]phenanthridin-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 INCHI=InChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,32,34H,18-20H2,1-3H3 INCHIAUX=MLTDCNGICDWACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122184 SCANS=19749 62.999859 3026.0 82.400978 3764.0 104.286812 3393.0 192.082687 3649.0 237.088013 39627.0 276.138123 58444.0 298.117279 3170.0 316.132996 22756.0 321.077209 3970.0 336.099976 3855.0 373.108215 3406.0 388.129089 36015.0 390.146454 14024.0 392.160004 4899.0 405.130829 9810.0 406.141876 15139.0 420.15451 29434.0 421.164703 173515.0 462.189209 10305.0 511.263367 3050.0 512.219604 1497297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122185 PEPMASS=524.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[3-methoxy-4-(phenylmethoxy)phenyl]-2,2-dimethyl-1,2,3,5,6-pentahydrobenzo[a ]phenanthridin-4-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 INCHI=InChI=1S/C33H31NO3/c1-33(2)18-25-30-24-12-8-7-11-22(24)13-15-26(30)34-32(31(25)27(35)19-33)23-14-16-28(29(17-23)36-3)37-20-21-9-5-4-6-10-21/h4-17,32,34H,18-20H2,1-3H3 INCHIAUX=MLTDCNGICDWACF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122185 SCANS=19750 60.983269 2544.0 67.018623 2623.0 95.013649 5389.0 108.021851 14326.0 123.008797 12737.0 123.045273 16744.0 136.225418 2737.0 157.987167 3156.0 197.604675 3164.0 258.895111 2769.0 274.121063 3337.0 290.117981 2508.0 292.133942 14104.0 297.07782 4434.0 310.157043 2763.0 312.103699 5065.0 339.136108 2681.0 366.102051 3756.0 366.149719 67395.0 382.144775 11480.0 397.164734 19257.0 468.375977 2955.0 488.223053 126400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122186 PEPMASS=127.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thymine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)nc1O INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122186 SCANS=19751 51.405899 79632.0 54.03458 1211897.0 56.050209 1539757.0 80.298363 80734.0 81.045273 384815.0 82.02932 2152982.0 84.045029 5014837.0 84.050713 178808.0 101.139503 77144.0 103.28334 86406.0 109.040024 4489284.0 110.024063 15346599.0 127.050407 27685916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122187 PEPMASS=127.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thymine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)nc1O INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122187 SCANS=19752 54.03455 230145.0 56.050209 313009.0 70.595123 14330.0 81.045151 84072.0 82.029411 366866.0 84.044991 988695.0 84.050743 32866.0 84.960136 16727.0 107.000488 16118.0 109.039993 771799.0 109.04847 31475.0 110.024002 2708561.0 127.050331 4674047.0 136.18956 20100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122188 PEPMASS=125.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)nc1O INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122188 SCANS=19753 54.43586 18825.0 58.983479 17920.0 60.415359 18426.0 62.681721 23317.0 65.752663 22061.0 75.145264 17588.0 75.150726 18157.0 92.394592 22269.0 125.035652 985849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122189 PEPMASS=125.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)nc1O INCHI=InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122189 SCANS=19754 50.464642 4542.0 54.448391 4463.0 60.623291 4463.0 73.950813 5639.0 85.320831 4058.0 125.035728 214850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122190 PEPMASS=390.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C23H19NO5/c1-28-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-29-21-11-9-20(10-12-21)24(26)27/h2-15H,16H2,1H3/b13-7+ INCHIAUX=YMTGHURFTMANKP-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122190 SCANS=19755 51.023548 5696.0 53.039139 38851.0 55.01828 40352.0 60.16547 3790.0 63.436958 3002.0 65.03907 4653.0 73.958427 3969.0 74.090919 2977.0 76.403488 3413.0 77.039124 7549.0 78.046913 7425.0 79.018013 3740.0 79.054626 20202.0 81.033836 14846.0 84.175003 3377.0 91.054314 242945.0 92.026314 3763.0 92.384697 3669.0 95.04921 38924.0 96.854446 3718.0 103.054291 20079.0 105.03344 1565684.0 107.048897 8597.0 115.054108 296961.0 116.061951 4000.0 117.069763 71350.0 119.048576 24708.0 119.085297 55360.0 121.065048 14349.0 128.061874 33263.0 129.069992 7279.0 131.049057 47490.0 141.070084 19319.0 143.049408 24307.0 144.057327 17288.0 145.064728 143990.0 147.080322 33327.0 149.059677 5974.0 152.03447 20299.0 152.061691 33685.0 153.069748 34201.0 157.065613 3646.0 165.069656 342608.0 166.077255 28747.0 167.085358 47173.0 173.059494 31462.0 176.062378 16379.0 177.069855 61329.0 178.077545 2428061.0 179.085312 725892.0 180.093323 59858.0 181.064636 42618.0 181.100586 4990.0 182.072678 4301.0 189.070145 15917.0 190.077103 66869.0 191.085358 216270.0 192.09314 116900.0 192.108292 3386.0 193.065811 21015.0 193.100937 387065.0 194.072586 26108.0 195.080017 64777.0 195.116776 21377.0 197.095886 7008.0 202.077469 259163.0 203.085236 491085.0 204.093536 28807.0 205.064011 34659.0 205.100113 44720.0 206.072464 104752.0 207.080978 36774.0 208.087997 111167.0 209.096146 16394.0 212.273361 4031.0 218.072433 35708.0 219.080414 50064.0 220.087784 105355.0 221.09581 1147592.0 222.1026 5258.0 223.111359 122068.0 233.095718 104123.0 234.104233 7962.0 235.075638 8056.0 236.082397 54564.0 238.063461 4161.0 239.106339 6834.0 249.102539 24349.0 251.106262 5049755.0 390.132599 8448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122191 PEPMASS=412.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C23H19NO5/c1-28-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-29-21-11-9-20(10-12-21)24(26)27/h2-15H,16H2,1H3/b13-7+ INCHIAUX=YMTGHURFTMANKP-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122191 SCANS=19756 66.743912 3097.0 69.452026 2174.0 92.380867 3293.0 104.289749 2803.0 121.98571 2443.0 134.896225 2321.0 162.892197 2725.0 165.136429 2430.0 366.121521 18738.0 412.114868 297526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122192 PEPMASS=388.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl}-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C23H19NO5/c1-28-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-29-21-11-9-20(10-12-21)24(26)27/h2-15H,16H2,1H3/b13-7+ INCHIAUX=YMTGHURFTMANKP-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122192 SCANS=19757 55.28746 2206.0 73.649361 2059.0 79.427719 2307.0 96.992477 5327.0 127.695351 2283.0 185.452377 2684.0 211.971054 3019.0 213.036026 3008.0 221.06076 11664.0 230.981339 2865.0 231.979416 4662.0 248.986984 2871.0 249.988571 11606.0 325.085907 4472.0 328.017792 4523.0 339.092865 5229.0 356.092712 31015.0 368.030029 11330.0 387.973694 3905.0 388.033203 9534.0 388.118866 152676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122193 PEPMASS=501.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-bromo-5-phenyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) 2-1 ,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16BrF3N4O/c24-19-20(22(32)30-11-10-14-6-4-5-9-16(14)13-30)29-31-18(23(25,26)27)12-17(28-21(19)31)15-7-2-1-3-8-15/h1-9,12H,10-11,13H2 INCHIAUX=ZFSZTJSKFHGWAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122193 SCANS=19758 82.395767 3880.0 83.604057 3175.0 90.976257 3897.0 91.054359 134176.0 105.069847 24864.0 115.054207 490808.0 116.049744 34134.0 116.061974 7147.0 117.069817 674260.0 117.928711 5744.0 130.065292 26567.0 132.08075 117799.0 140.048996 33397.0 142.065094 551806.0 142.541656 3301.0 154.02858 124216.0 158.040146 26768.0 160.075592 917563.0 160.666779 3636.0 165.044601 14278.0 166.052292 35354.0 172.039429 7430.0 176.030685 14303.0 177.03833 211876.0 182.033615 6437.0 183.034897 3580.0 183.09166 6174.0 189.038895 4047.0 191.029999 4262.0 191.047989 50632.0 192.055664 35817.0 193.959518 6929.0 194.040619 4521.0 196.037308 40511.0 197.04451 323139.0 206.041702 3667.0 208.036621 92003.0 209.058273 19131.0 210.038223 6886.0 210.065216 6382.0 210.95607 4609.0 211.05365 12559.0 212.031647 41150.0 214.04892 69100.0 215.042221 5170.0 217.958725 3640.0 219.036697 4714.0 221.037033 13305.0 222.042496 43934.0 225.413086 3695.0 229.034683 5710.0 233.032272 19236.0 234.039719 34413.0 235.046066 4442.0 239.047775 7618.0 240.036819 34921.0 241.044281 130241.0 242.052353 7249.0 244.970917 4688.0 251.04248 15681.0 252.049347 7175.0 258.047913 5795.0 259.05484 687729.0 260.042664 204530.0 260.951599 50999.0 261.050385 489108.0 263.066376 15219.0 270.973297 135887.0 271.006042 5582.0 276.057007 6786.0 278.052856 26612.0 299.954071 6210.0 301.069946 12818.0 308.062561 5038.0 312.957611 24618.0 319.961884 111588.0 330.971069 4213.0 337.972534 5273.0 339.96875 93956.0 353.985016 13124.0 357.979462 154600.0 367.961639 36402.0 385.973999 1421964.0 501.052551 2750678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122194 PEPMASS=523.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-bromo-5-phenyl-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) 2-1 ,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16BrF3N4O/c24-19-20(22(32)30-11-10-14-6-4-5-9-16(14)13-30)29-31-18(23(25,26)27)12-17(28-21(19)31)15-7-2-1-3-8-15/h1-9,12H,10-11,13H2 INCHIAUX=ZFSZTJSKFHGWAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122194 SCANS=19759 53.338821 2544.0 63.642632 2235.0 85.950974 2465.0 138.40712 2864.0 160.173615 2787.0 185.071442 3112.0 208.289185 9180.0 208.309982 4992.0 255.836929 2935.0 259.304077 3104.0 293.486084 2911.0 306.496155 2654.0 314.055298 2651.0 482.08548 34490.0 523.034912 1231919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122195 PEPMASS=446.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{[4-(tert-butyl)phenyl]methyl}-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C28H31NO4/c1-18-25(27(31)33-15-14-32-5)23-16-24(30)21-8-6-7-9-22(21)26(23)29(18)17-19-10-12-20(13-11-19)28(2,3)4/h6-13,16,30H,14-15,17H2,1-5H3 INCHIAUX=ZXRMRZRRWRURBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122195 SCANS=19760 57.407181 2693.0 73.966164 2707.0 79.054771 2862.0 82.410278 3382.0 87.428253 2282.0 91.05439 6175.0 92.393829 3271.0 104.532623 2691.0 105.069771 72298.0 107.085281 11090.0 117.069679 14481.0 118.674911 2806.0 119.085533 75747.0 132.093307 74582.0 145.10173 4127.0 147.11673 617146.0 148.119949 4309.0 174.155014 2850.0 193.560776 2561.0 223.061966 11755.0 342.183838 3890.0 370.179535 372322.0 446.226654 6117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122196 PEPMASS=468.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{[4-(tert-butyl)phenyl]methyl}-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C28H31NO4/c1-18-25(27(31)33-15-14-32-5)23-16-24(30)21-8-6-7-9-22(21)26(23)29(18)17-19-10-12-20(13-11-19)28(2,3)4/h6-13,16,30H,14-15,17H2,1-5H3 INCHIAUX=ZXRMRZRRWRURBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122196 SCANS=19761 51.862099 2493.0 73.965584 2973.0 101.711838 2539.0 134.010635 2678.0 137.208603 2817.0 147.11702 3754.0 161.839951 2765.0 166.769501 2725.0 244.657852 2943.0 246.41156 3001.0 277.215424 2781.0 303.220764 13285.0 321.093811 5457.0 468.213776 1386487.0 486.22403 10029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122197 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122197 SCANS=19762 55.018291 162235.0 55.727871 2980.0 56.96524 5477.0 66.744537 3191.0 69.033798 73836.0 73.028679 49655.0 77.03891 3415.0 84.959824 6808.0 87.044067 46756.0 93.057373 3918.0 95.281441 3234.0 103.053917 3506.0 115.054123 12749.0 117.057037 296053.0 117.069473 49266.0 118.065063 111868.0 130.065002 2330829.0 130.450546 3643.0 131.070801 50743.0 131.084976 14243.0 132.080658 56793.0 136.213074 3411.0 141.06987 21743.0 143.072815 194350.0 144.080627 1672149.0 145.065338 4939.0 146.059631 3356.0 156.080322 21083.0 157.088196 7117.0 158.096207 842567.0 167.072739 181374.0 168.080536 1372646.0 168.647552 3419.0 184.076096 16180.0 185.435028 5783.0 186.091034 5370704.0 186.749878 5175.0 204.101578 1635818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122198 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122198 SCANS=19763 55.018291 90597.0 56.102829 2798.0 56.96505 23052.0 69.033813 44229.0 71.952118 36677.0 73.028671 25395.0 73.947197 3007.0 84.959877 2869631.0 87.044167 32934.0 90.016037 3278.0 93.05722 4859.0 94.602364 2890.0 102.970154 358734.0 104.919113 3353.0 117.057129 133972.0 117.069397 12243.0 118.065041 63163.0 120.980766 59141.0 125.985924 48765.0 130.065079 1265837.0 131.000671 2866.0 131.070892 22528.0 131.083725 4587.0 132.080475 36111.0 134.978485 66038.0 138.991165 4177.0 141.070099 6515.0 143.07283 87932.0 143.99678 22156.0 144.080719 966122.0 147.949905 4979.0 149.965881 4633.0 152.988754 37832.0 156.080353 6437.0 158.096359 625572.0 162.97348 384351.0 165.960388 7501.0 167.072906 93913.0 168.080658 927321.0 180.984039 912887.0 184.075256 3210.0 186.091187 4522530.0 193.436005 3544.0 198.994431 82167.0 204.000275 79139.0 204.101715 1076670.0 238.842117 3158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122199 PEPMASS=186.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122199 SCANS=19764 53.927509 2634.0 55.018261 137061.0 55.021278 5587.0 56.965321 4921.0 63.541649 2562.0 65.399078 2651.0 69.033707 36919.0 84.959808 3602.0 87.365692 2699.0 93.057564 4242.0 103.054039 5769.0 115.054253 5235.0 117.057259 134204.0 117.069702 35740.0 118.064629 38805.0 127.643211 3023.0 130.065002 1631060.0 131.072906 17448.0 131.084457 5214.0 132.080231 22303.0 136.220276 3586.0 141.069839 6576.0 143.072739 140766.0 144.080597 836516.0 156.080902 12679.0 157.088699 10707.0 158.096222 520830.0 167.072678 113457.0 167.088715 3795.0 168.080505 850112.0 186.091034 4111679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122200 PEPMASS=186.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122200 SCANS=19765 50.038879 2490.0 55.01833 137497.0 55.021351 5495.0 56.96513 9168.0 57.052811 2554.0 59.940861 15158.0 69.033882 31711.0 75.935707 4468.0 76.893097 3096.0 79.021507 2994.0 84.959808 20275.0 91.05471 2506.0 93.057213 2840.0 102.970322 3845.0 103.054367 4131.0 115.054108 4448.0 115.953743 18658.0 117.057213 102569.0 117.069817 26186.0 118.065163 32404.0 130.06517 1272396.0 131.072891 15093.0 131.085327 5316.0 132.080383 20556.0 133.964569 17164.0 134.44516 2984.0 141.069641 5642.0 143.072968 115105.0 144.080795 681072.0 149.958786 2715.0 155.060516 3136.0 156.080704 6761.0 157.088104 10630.0 157.957718 2948.0 158.09642 394712.0 162.967529 4439.0 167.072952 89736.0 168.080734 675541.0 184.075409 5548.0 185.434738 3087.0 186.091293 3696329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122201 PEPMASS=202.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122201 SCANS=19766 72.793457 2445.0 73.029327 4125.0 73.967148 2946.0 82.412498 2483.0 113.310951 2321.0 116.050423 148355.0 120.012291 2158.0 130.066147 3941.0 142.068237 3780.0 156.081573 8001.0 158.097275 97624.0 161.048355 4481.0 184.076416 10917.0 185.42572 2397.0 202.087173 337010.0 205.480545 1974.0 209.816101 4525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122202 PEPMASS=202.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indole-3-butyric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) INCHIAUX=JTEDVYBZBROSJT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122202 SCANS=19767 50.4646 2156.0 53.474312 1930.0 59.013309 2581.0 66.731682 2431.0 66.740677 3042.0 73.029289 4937.0 107.932266 2818.0 116.050568 169683.0 130.065674 3798.0 142.065979 4369.0 156.081802 9015.0 158.097672 108763.0 161.048492 10591.0 184.076675 16040.0 202.087646 423205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122203 PEPMASS=434.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(6-bromo(1,2,3,4-tetrahydroquinolyl))-3-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(=O)N2CCCc3cc(Br)ccc32)cc(OC)c1OC INCHI=InChI=1S/C21H24BrNO4/c1-25-18-11-14(12-19(26-2)21(18)27-3)6-9-20(24)23-10-4-5-15-13-16(22)7-8-17(15)23/h7-8,11-13H,4-6,9-10H2,1-3H3 INCHIAUX=VZUNOUQKMWLCKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122203 SCANS=19768 53.039059 4001.0 63.539639 2859.0 67.054443 3271.0 67.150543 3427.0 73.509697 2666.0 79.054443 12978.0 81.167427 2697.0 91.054237 26051.0 92.062134 2900.0 95.04921 14260.0 104.270348 3218.0 105.033669 3475.0 106.041107 3372.0 107.049118 24237.0 108.057289 3898.0 109.064857 16232.0 118.634819 3595.0 120.057281 3561.0 121.064857 18811.0 122.073143 4633.0 123.043861 29920.0 131.072723 3946.0 133.088776 29643.0 135.043854 12183.0 136.051483 21070.0 137.059677 83912.0 138.067459 57685.0 148.051849 350624.0 149.059708 5963.0 151.039169 32219.0 151.075623 4241.0 159.068008 31849.0 162.067947 3872.0 164.084061 6173.0 165.054764 34367.0 166.062592 52326.0 170.05928 7094.0 180.077911 26626.0 181.085831 3578817.0 183.975555 151153.0 185.534805 3337.0 190.062225 5493.0 195.101669 43952.0 208.070908 4872.0 209.954773 20858.0 209.993439 5013.0 210.998474 7002.0 212.006714 268498.0 223.096283 824863.0 264.00116 6461.0 402.069122 7202.0 434.093658 24761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122204 PEPMASS=456.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(6-bromo(1,2,3,4-tetrahydroquinolyl))-3-(3,4,5-trimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(=O)N2CCCc3cc(Br)ccc32)cc(OC)c1OC INCHI=InChI=1S/C21H24BrNO4/c1-25-18-11-14(12-19(26-2)21(18)27-3)6-9-20(24)23-10-4-5-15-13-16(22)7-8-17(15)23/h7-8,11-13H,4-6,9-10H2,1-3H3 INCHIAUX=VZUNOUQKMWLCKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122204 SCANS=19769 53.425941 2094.0 64.463959 2434.0 76.535683 2750.0 158.519104 2837.0 181.085648 4751.0 206.636566 2774.0 208.467514 3330.0 208.486923 7512.0 211.989365 4058.0 212.995834 11365.0 235.077271 2737.0 278.44458 3118.0 441.05246 3004.0 455.570496 18500.0 456.077698 1116135.0 474.08667 23094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122205 PEPMASS=196.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(3-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1cccc(F)c1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=FVUNEEKVGHCYIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122205 SCANS=19770 50.476799 2132.0 60.548649 2638.0 61.987961 2290.0 63.59124 2655.0 67.372849 2110.0 75.023781 28916.0 79.018646 4653.0 82.169991 2145.0 93.034264 14889.0 95.030144 762294.0 106.163712 2125.0 111.025063 10475.0 120.025871 3324.0 125.040611 11125.0 135.922943 2084.0 139.02002 98064.0 141.633667 2126.0 150.036072 2691.0 152.051682 293513.0 166.030228 2594.0 183.033447 3228.0 196.041656 188079.0 236.372131 2354.0 394.811646 2577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122206 PEPMASS=198.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(3-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1cccc(F)c1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=FVUNEEKVGHCYIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122206 SCANS=19771 50.01553 4386.0 51.023399 53885.0 51.163151 2489.0 53.939529 20394.0 70.941994 5507.0 71.029457 66055.0 74.661713 2609.0 79.017998 15650.0 82.195679 2434.0 86.972878 2632.0 87.944397 3165.0 88.952652 5946.0 95.029297 9979.0 99.024078 9862.0 105.954781 3312.0 113.03968 38770.0 123.023987 2936061.0 123.965584 2532.0 126.955353 36292.0 133.949844 15050.0 141.03511 16775.0 144.966141 16596.0 151.960495 4066.0 152.050247 35649.0 156.965958 12273.0 174.984467 13194.0 177.395218 2365.0 180.046143 19672.0 198.001282 4312.0 198.055389 25771.0 243.825272 2257.0 363.271027 2974.0 404.249634 2401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122207 PEPMASS=180.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(3-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1cccc(F)c1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=FVUNEEKVGHCYIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122207 SCANS=19772 50.01561 9825.0 51.023411 44796.0 51.825642 2591.0 56.965248 173420.0 70.101532 2309.0 71.029488 59310.0 71.952164 34313.0 72.960007 126193.0 75.023109 5223.0 79.017952 18565.0 95.029243 4021.0 97.991463 27180.0 99.024094 5975.0 99.59127 2550.0 100.024307 3087.0 102.310493 2251.0 105.430023 2535.0 113.039581 31936.0 113.986229 70423.0 116.001633 11128.0 120.711037 2380.0 122.040009 13787.0 123.024017 1924311.0 124.027206 39111.0 131.996735 96835.0 136.205795 3095.0 141.034912 13229.0 144.770035 2379.0 145.521255 3113.0 150.007233 418170.0 151.009567 2529.0 152.0504 65787.0 154.999329 3767.0 155.012115 23020.0 156.971863 2748.0 157.029694 3031.0 157.045105 3571.0 168.017807 134779.0 173.023224 174022.0 174.025497 5077.0 179.870056 2653.0 180.045746 16844.0 191.034088 42593.0 196.038376 18214.0 228.033844 4380.0 259.955475 2312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122208 PEPMASS=393.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(3-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1cccc(F)c1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=FVUNEEKVGHCYIO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122208 SCANS=19773 67.250954 2416.0 73.155678 2248.0 73.965286 2832.0 75.023956 14673.0 92.392441 3193.0 93.035103 3982.0 95.030144 360216.0 101.02935 2463.0 111.025513 4210.0 112.985687 3538.0 118.671638 4299.0 136.22403 3319.0 139.019836 42056.0 140.089828 2244.0 152.051636 115703.0 173.495743 2086.0 196.041382 394718.0 248.189621 2455.0 278.963165 5279.0 311.994385 2417.0 342.624207 3017.0 376.142609 2730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122209 PEPMASS=263.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-phenyl-4H-chromene-3-carbonitrile CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1 INCHI=InChI=1S/C16H12N2O2/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(19)8-14(12)20-16(13)18/h1-8,15,19H,18H2 INCHIAUX=CTILPMYYGZYYLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122209 SCANS=19774 64.006409 3127.0 65.01413 577110.0 65.039177 3352.0 65.998093 17272.0 66.745773 3319.0 86.258209 3071.0 90.034683 13751.0 92.379219 3029.0 92.99572 4910.0 93.034477 5165.0 102.034698 14455.0 109.029137 3437.0 114.034782 171432.0 116.050636 27658.0 118.029617 5689.0 120.045227 3481.0 121.029533 28509.0 123.283058 2905.0 127.055092 6620.0 130.029388 14766.0 132.044525 5210.0 133.029495 3716.0 134.02449 6262.0 136.216629 3007.0 141.045624 124169.0 141.070969 29196.0 142.029602 142219.0 143.025299 3589.0 143.037949 5186.0 143.049988 19092.0 152.062943 3581.0 155.050354 5490.0 157.016312 4632.0 157.040527 6159.0 158.024506 338166.0 159.031876 5357.0 160.040405 28505.0 165.070999 4025.0 169.065567 87899.0 176.64505 3265.0 185.035339 263214.0 190.066147 26300.0 192.081619 14031.0 193.044937 5400.0 193.065536 350621.0 197.060501 1014004.0 205.053513 26101.0 208.076736 3269.0 209.977859 3674.0 210.958954 3397.0 218.060745 416167.0 219.068512 135018.0 220.03949 3489.0 220.076508 104417.0 229.025711 12728.0 233.047562 3513.0 235.08757 4563.0 236.071243 4765.0 242.985733 126684.0 245.071152 32814.0 263.082397 3418363.0 263.369904 2828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122210 PEPMASS=265.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-phenyl-4H-chromene-3-carbonitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1 INCHI=InChI=1S/C16H12N2O2/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(19)8-14(12)20-16(13)18/h1-8,15,19H,18H2 INCHIAUX=CTILPMYYGZYYLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122210 SCANS=19775 55.01836 3043.0 65.038933 27360.0 66.742264 3689.0 67.029358 17997.0 68.997398 123463.0 71.013077 6615.0 79.324417 2869.0 79.957787 2897.0 81.033348 2977.0 83.049431 3702.0 85.437737 2916.0 89.038467 26357.0 91.054138 56177.0 93.033493 7978.0 103.05365 6036.0 104.049263 138233.0 105.033463 3776.0 106.064636 5040.0 111.043839 290438.0 114.033302 3997.0 115.053818 14594.0 116.049339 70608.0 117.044098 12242.0 119.060333 18605.0 128.050446 6129.0 128.061768 27281.0 129.069794 53267.0 130.065247 4033.0 131.048752 23738.0 131.060211 45744.0 131.085297 102059.0 132.04422 52355.0 134.059097 3005.0 136.038589 13654.0 141.069519 4041.0 143.085083 32981.0 144.044037 142999.0 145.039902 23378.0 145.050568 3250.0 149.047104 15442.0 149.866608 4132.0 152.061829 45437.0 153.069534 233310.0 155.060104 181525.0 156.080902 13832.0 157.064728 32400.0 159.055084 67756.0 160.039398 18464.0 162.054367 67554.0 162.998764 3286.0 165.069626 32397.0 166.077454 4004.0 167.085175 102697.0 168.080902 5877.0 169.039215 19592.0 169.06424 4970.0 171.043823 4556.0 171.080368 60180.0 177.070374 24967.0 180.080704 5086.0 181.064407 142853.0 182.073242 12575.0 184.05191 25250.0 185.059219 7035.0 187.049789 6316744.0 187.713272 4133.0 188.053711 6104.0 191.071289 4811.0 192.080231 12775.0 194.072266 26087.0 194.094025 2998.0 195.079041 45448.0 196.075241 8014.0 197.059662 43296.0 199.074966 1373196.0 206.059387 4005.0 209.069641 4904.0 209.652298 5982.0 209.672897 4012.0 220.07637 35833.0 221.059402 17065.0 224.069839 12992.0 225.07724 75670.0 238.085953 35298.0 248.069839 133371.0 248.098145 5899.0 249.075317 7816.0 263.081329 14168.0 264.088531 7060.0 265.096405 2843695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122211 PEPMASS=309.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-7-hydroxy-4-phenyl-4H-chromene-3-carbonitrile CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1 INCHI=InChI=1S/C16H12N2O2/c17-9-13-15(10-4-2-1-3-5-10)12-7-6-11(19)8-14(12)20-16(13)18/h1-8,15,19H,18H2 INCHIAUX=CTILPMYYGZYYLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122211 SCANS=19776 64.018761 3395.0 65.014053 119848.0 65.039284 7538.0 65.998123 90883.0 66.001823 5781.0 66.017357 22336.0 66.741623 3037.0 71.260307 3045.0 72.417717 3444.0 75.386177 2712.0 82.402969 3464.0 85.896927 2751.0 90.034988 30428.0 91.030579 3710.0 91.038017 15223.0 91.521004 2660.0 92.033577 2892.0 93.034462 3371.0 94.037773 5108.0 95.013618 13526.0 96.017418 4161.0 97.518822 2739.0 102.034973 17294.0 103.038361 17584.0 103.972366 3260.0 104.953812 4846.0 108.021698 30704.0 109.024597 20503.0 114.034843 230911.0 115.038254 204144.0 116.050171 38943.0 117.046204 7443.0 117.054008 33909.0 118.029839 5537.0 118.049469 5632.0 119.033463 4679.0 120.045357 3981.0 122.024933 43885.0 123.028214 26945.0 130.029892 16303.0 131.033081 12785.0 133.029343 13439.0 134.032928 7016.0 141.045746 197304.0 142.030441 82861.0 142.049271 227102.0 143.033722 85225.0 144.028564 4048.0 149.200485 3169.0 157.040848 3426.0 158.024704 383256.0 159.028168 425137.0 160.040497 75577.0 161.043777 78831.0 166.014816 4126.0 168.053452 5558.0 180.058258 5656.0 181.062012 26109.0 184.049866 4419.0 185.01564 4533.0 185.021088 7122.0 185.03569 527327.0 186.039047 788029.0 191.071457 3780.0 193.0495 10429.0 196.048737 6814.0 197.044006 17238.0 197.061478 12609.0 198.052704 4171.0 204.988785 16593.0 206.057663 13394.0 207.063675 5844.0 208.053513 17471.0 209.056503 74559.0 210.815155 5505.0 211.03981 6258.0 212.043015 20323.0 214.051712 17313.0 215.054672 29556.0 219.06517 19965.0 220.040283 5374.0 221.043945 52697.0 222.052582 4279.0 224.994247 4856.0 226.046783 4343.0 229.025864 6453.0 230.028732 16758.0 233.066177 6030.0 234.052673 15802.0 235.059937 32221.0 237.067017 3011.0 237.76973 3357.0 238.050766 17029.0 239.054337 94951.0 242.045776 150565.0 243.04921 273064.0 248.056061 6255.0 254.046127 20996.0 255.049301 4263.0 263.082611 56405.0 264.049164 28609.0 265.057983 15618.0 266.06485 13567.0 277.057983 12338.0 277.663055 3160.0 281.055389 4087.0 282.039276 12001.0 291.061279 11984.0 309.071167 3099452.0 323.900024 3357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122212 PEPMASS=554.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(6-aminopurin-9-yl)-2-{[bis(4-methoxyphenyl)phenylmethoxy]methyl}oxolan-3-ol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(N)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34) INCHIAUX=HOVSZVKDFBLXOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122212 SCANS=19777 52.74559 4177.0 67.029373 14798.0 82.402603 5049.0 92.024399 16017.0 92.383179 4427.0 94.039963 112277.0 99.836792 3737.0 109.051109 6335.0 112.050056 8688.0 119.035088 219614.0 119.044838 8253.0 121.065048 4697.0 135.650574 20200.0 136.061722 12590670.0 136.21257 4795.0 136.475266 20923.0 137.04567 143985.0 152.06218 44506.0 165.069641 56115.0 167.084595 7010.0 180.056793 112852.0 180.072998 5866.0 182.071625 16058.0 183.08017 27360.0 195.0802 645286.0 210.067108 95591.0 217.101608 16137.0 225.090698 240083.0 228.093826 30841.0 229.100266 55038.0 240.093765 5380.0 241.101776 17614.0 244.089432 5533.0 245.095688 89598.0 255.080978 5941.0 256.086365 15773.0 257.095215 26161.0 258.105499 6575.0 259.110748 65913.0 260.119568 54180.0 271.110687 65524.0 272.119446 31755.0 273.09021 18590.0 275.109375 6001.0 287.107391 25392.0 288.114136 130535.0 303.137329 2241925.0 408.683899 5394.0 554.241089 17491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122213 PEPMASS=576.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-(6-aminopurin-9-yl)-2-{[bis(4-methoxyphenyl)phenylmethoxy]methyl}oxolan-3-ol CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(N)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34) INCHIAUX=HOVSZVKDFBLXOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122213 SCANS=19778 58.2327 3142.0 63.050091 3101.0 68.58577 3897.0 78.17025 3604.0 81.778587 4129.0 82.405449 3966.0 91.054169 8202.0 92.386528 3578.0 104.297379 4127.0 121.054878 3021.0 121.064583 19504.0 141.069733 4616.0 145.06337 4795.0 152.061752 52209.0 165.069611 84200.0 167.085739 14666.0 180.056641 186197.0 182.072769 30402.0 183.079727 48715.0 185.871811 3209.0 193.075409 6090.0 195.08017 1148802.0 202.078735 4903.0 210.067078 156526.0 211.074722 6681.0 213.090103 4509.0 215.08606 18115.0 217.100418 21539.0 225.090607 429103.0 228.093445 36779.0 229.100479 88019.0 239.085022 7899.0 240.092773 13727.0 241.1008 29332.0 243.082047 3579.0 244.087311 17528.0 245.095551 142702.0 255.08107 13816.0 256.086792 39729.0 257.095795 47552.0 258.10434 7849.0 259.110718 118421.0 260.11908 95501.0 271.07901 5895.0 271.111206 130091.0 272.074738 337863.0 272.117889 35809.0 273.089783 40232.0 273.125824 12609.0 274.090607 6479.0 275.106171 5811.0 287.105347 38904.0 288.113953 268409.0 301.782043 3792.0 303.137268 3989661.0 304.506714 4323.0 409.136749 6496.0 546.211487 6295.0 576.220398 328203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122214 PEPMASS=598.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-(6-aminopurin-9-yl)-2-{[bis(4-methoxyphenyl)phenylmethoxy]methyl}oxolan-3-ol CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(N)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34) INCHIAUX=HOVSZVKDFBLXOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122214 SCANS=19779 58.8298 2472.0 58.86813 2196.0 59.911579 2915.0 88.314957 2429.0 104.314217 3615.0 111.661774 3261.0 143.616547 2852.0 161.464966 2691.0 212.38324 4179.0 214.896164 3103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122215 PEPMASS=423.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-5-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2 -b]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(10-5-8(21(25)26)3-4-11(10)19)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3 INCHIAUX=BHFYKFSRXRQPCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122215 SCANS=19780 52.220379 2543.0 53.30722 2470.0 67.01825 58034.0 68.025902 5017.0 68.997627 3868.0 86.023567 4676.0 95.013023 4818.0 104.250397 3570.0 104.267433 2890.0 124.015663 4106.0 134.165863 2897.0 136.182526 3277.0 142.440109 2979.0 166.065277 3035.0 170.000717 20897.0 171.042419 3550.0 176.995224 3061.0 183.979095 14941.0 188.045334 3489.0 194.060211 3309.0 216.042358 94813.0 217.049744 25365.0 218.043579 4438.0 218.99501 13056.0 222.055588 4274.0 225.006027 5534.0 228.041367 6823.0 229.036377 27016.0 230.045151 4229.0 231.025589 3923.0 232.036621 51310.0 233.044098 94167.0 234.990341 4459.0 244.037811 26834.0 246.039307 55117.0 248.035751 4711.0 250.050903 31387.0 257.028259 4708.0 258.039642 156479.0 259.047394 19790.0 260.03125 945112.0 261.04007 31617.0 262.042328 4396.0 265.00058 3669.0 265.034302 3366.0 266.044312 12890.0 274.034241 1031217.0 275.042023 524527.0 276.050415 5599.0 280.048553 5664.0 282.997223 4421.0 283.046417 13112.0 287.004578 4236.0 292.0112 6743.0 294.010986 3854.0 294.042908 5323.0 296.007599 20107.0 297.047424 25298.0 299.040344 4421.0 301.007599 3209.0 306.015808 7201.0 307.032257 3810.0 309.0242 3940.0 310.010345 80899.0 311.016785 28007.0 317.006561 3862.0 324.2948 3261.0 325.042847 4534.0 327.038483 25674.0 336.003387 27291.0 341.039673 14034.0 345.00238 30054.0 350.004608 12783.0 359.004791 35973.0 360.998657 47844.0 377.016571 785993.0 378.03833 31581.0 394.021149 4620.0 395.025574 4720.0 405.047607 23799.0 406.057678 40293.0 423.058258 760731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122216 PEPMASS=421.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-5-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2 -b]pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(10-5-8(21(25)26)3-4-11(10)19)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3 INCHIAUX=BHFYKFSRXRQPCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122216 SCANS=19781 65.998154 2102259.0 71.013588 3787.0 82.394852 3918.0 83.013573 15345.0 84.008827 14765.0 85.029297 15112.0 95.013496 4470.0 99.009003 7001.0 104.282227 3564.0 112.040489 1548785.0 115.048714 2654.0 120.961792 3764.0 123.008636 4946.0 136.039886 4985.0 141.019547 139648.0 148.957245 15776.0 151.890427 2837.0 170.025833 4925.0 174.566406 3088.0 186.018417 3254.0 190.014542 6525.0 190.928528 3826.0 195.032684 4893.0 198.019501 43406.0 200.022186 3326.0 213.031097 34742.0 218.010162 21652.0 225.030472 3904.0 228.018295 16526.0 253.025436 5266.0 264.053101 3794.0 267.041901 5734.0 268.00592 3752.0 272.021057 3760.0 281.02005 58333.0 284.93335 4215.0 285.051422 4651.0 291.990234 12264.0 295.037231 12367.0 309.026062 4365.0 311.031128 56129.0 325.010284 6188.0 330.023438 7118.0 339.026642 20703.0 367.05719 11208.0 375.00473 7125.0 385.067719 197716.0 403.034393 6659.0 421.044434 25439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122217 PEPMASS=845.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-5-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2 -b]pyran-3-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(10-5-8(21(25)26)3-4-11(10)19)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3 INCHIAUX=BHFYKFSRXRQPCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122217 SCANS=19782 67.018227 46220.0 74.876511 3960.0 86.023827 6793.0 86.468399 4540.0 90.839996 3849.0 124.015938 7359.0 125.178223 3884.0 136.171341 5305.0 146.165878 3604.0 157.927856 5554.0 169.999817 15375.0 183.979324 8447.0 194.061096 4919.0 216.042252 65901.0 217.048599 9068.0 218.996262 7940.0 228.041977 5230.0 229.036896 20823.0 232.036453 32010.0 233.044083 59565.0 244.036026 17203.0 246.039917 42416.0 248.032532 5178.0 250.050049 18369.0 258.039703 215334.0 259.046753 16913.0 260.031281 619446.0 261.039459 18238.0 266.045746 7376.0 268.056702 4031.0 274.034241 1363214.0 275.042053 513045.0 276.050415 7588.0 280.047882 6402.0 283.048431 6120.0 287.006561 4896.0 292.013916 7458.0 294.013733 8900.0 296.007477 15835.0 296.042175 7313.0 297.049896 21174.0 303.016388 10014.0 309.973328 6143.0 310.011017 115475.0 311.018555 5997.0 325.043121 5862.0 327.037354 18575.0 331.009796 15563.0 336.002655 23102.0 339.318787 4796.0 341.040436 17147.0 345.003662 34107.0 350.006805 26444.0 359.008331 28608.0 360.013428 16348.0 361.000031 29057.0 377.016449 278756.0 378.037598 8850.0 405.048615 8107.0 406.060059 14048.0 423.058319 1950786.0 523.147949 4933.0 635.777039 5095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122218 PEPMASS=467.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-chloro-5-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2 -b]pyran-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc([N+](=O)[O-])ccc1Cl INCHI=InChI=1S/C18H15ClN2O8/c1-2-27-18(24)14-13(10-5-8(21(25)26)3-4-11(10)19)16-15(29-17(14)20)12(23)6-9(7-22)28-16/h3-6,13,22H,2,7,20H2,1H3 INCHIAUX=BHFYKFSRXRQPCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122218 SCANS=19783 53.597919 2153.0 65.99807 4481.0 66.422028 2323.0 79.198776 2454.0 82.394524 3872.0 92.370567 3055.0 104.28141 2393.0 109.805313 2600.0 112.039886 3175.0 118.64476 2490.0 153.85376 2579.0 296.38913 2364.0 351.668152 2673.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122219 PEPMASS=406.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-methoxy-4-[(3,4,5-trimethoxyphenyl)carbonylamino]phenoxy}acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H23NO8/c1-24-15-10-13(6-7-14(15)29-11-18(22)27-4)21-20(23)12-8-16(25-2)19(28-5)17(9-12)26-3/h6-10H,11H2,1-5H3,(H,21,23) INCHIAUX=OXLQHEGEAQYFBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122219 SCANS=19784 53.039059 55541.0 55.018261 6258.0 55.054699 5695.0 65.03904 51022.0 66.046707 6712.0 66.736671 4073.0 67.054573 16091.0 68.02594 4124.0 68.997528 3828.0 69.033913 7508.0 71.012894 2901.0 75.044083 5736.0 77.038902 4274.0 78.046654 11444.0 79.054573 188883.0 81.033768 103959.0 81.070129 109768.0 82.391296 4736.0 83.049156 5196.0 85.028687 3767.0 91.054283 13398.0 93.033661 32320.0 94.041557 32147.0 95.049118 40115.0 96.057121 76143.0 97.028664 4929.0 97.06459 4867.0 100.495743 3487.0 107.049057 19469.0 108.057007 38145.0 109.028389 25540.0 109.064888 156465.0 111.043983 23764.0 111.080559 40917.0 113.023277 30919.0 113.05983 31721.0 119.906181 3051.0 121.028053 23833.0 121.0653 4272.0 122.036217 108002.0 122.060028 6196.0 123.044083 22695.0 124.05191 209794.0 125.0597 22616.0 127.038513 5992.0 128.046738 52862.0 137.02327 37549.0 137.059738 16282.0 138.056702 4772.0 138.06778 65742.0 139.039017 163554.0 139.075333 343931.0 140.046844 5336.0 141.018372 61528.0 143.070251 17680.0 149.450958 3142.0 150.055328 7163.0 151.038834 46626.0 152.046829 461947.0 152.06897 79979.0 152.434326 3271.0 153.055161 3748.0 154.062439 863984.0 156.04158 100433.0 157.955154 3401.0 161.359741 3427.0 163.026245 104832.0 166.049728 55645.0 167.070297 11801.0 169.085876 258271.0 170.057373 4890.0 178.050018 40089.0 180.041092 5934.0 180.520538 3063.0 184.036774 30875.0 185.080978 28506.0 195.065216 2767401.0 196.059509 25436.0 210.076294 47170.0 238.070374 39231.0 314.102325 13436.0 324.536926 3493.0 331.104584 21985.0 333.119354 21020.0 346.128082 449412.0 374.122375 5081.0 403.549042 3390.0 406.149261 1421876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122220 PEPMASS=428.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-methoxy-4-[(3,4,5-trimethoxyphenyl)carbonylamino]phenoxy}acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H23NO8/c1-24-15-10-13(6-7-14(15)29-11-18(22)27-4)21-20(23)12-8-16(25-2)19(28-5)17(9-12)26-3/h6-10H,11H2,1-5H3,(H,21,23) INCHIAUX=OXLQHEGEAQYFBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122220 SCANS=19785 50.42469 2356.0 51.020481 2272.0 57.826069 2324.0 89.421822 2604.0 104.282387 3207.0 136.207489 3012.0 150.055054 14658.0 155.707413 2650.0 165.350723 2560.0 178.086548 4071.0 195.064743 2822.0 218.080978 5322.0 246.111282 22903.0 345.988861 2942.0 355.102234 93071.0 396.131104 3430.0 397.111847 12105.0 398.120483 11442.0 413.105377 3969.0 428.13092 1605538.0 441.873047 2534.0 441.947723 3122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122221 PEPMASS=404.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-methoxy-4-[(3,4,5-trimethoxyphenyl)carbonylamino]phenoxy}acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H23NO8/c1-24-15-10-13(6-7-14(15)29-11-18(22)27-4)21-20(23)12-8-16(25-2)19(28-5)17(9-12)26-3/h6-10H,11H2,1-5H3,(H,21,23) INCHIAUX=OXLQHEGEAQYFBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122221 SCANS=19786 55.29538 2845.0 58.982059 2774.0 69.034378 24417.0 71.140587 2721.0 73.957893 3123.0 79.476784 3014.0 82.406647 3204.0 87.289932 3312.0 95.013039 17359.0 97.029007 14443.0 105.021622 3995.0 110.866913 2694.0 118.662407 3576.0 120.008537 3192.0 121.016327 5615.0 123.008781 71318.0 134.024612 5491.0 136.225052 2847.0 137.023376 5628.0 147.031799 6169.0 149.011688 31428.0 150.019028 16297.0 153.018143 5477.0 153.055511 3430.0 157.982788 2873.0 162.01976 46425.0 163.026962 7014.0 166.073074 2950.0 174.019531 22364.0 178.051208 52976.0 187.026474 5730.0 192.042786 43463.0 199.026855 6717.0 200.03421 3337.0 202.049973 5051.0 212.034851 4113.0 212.371353 3009.0 214.050659 6105.0 215.02243 19728.0 216.030396 3608.0 227.021927 16791.0 228.030426 7203.0 230.045822 112378.0 240.028976 38437.0 242.045624 51921.0 243.015228 83999.0 244.062256 6425.0 245.069336 101789.0 256.023956 6893.0 257.041626 4931.0 257.071198 5590.0 258.040527 412249.0 267.015503 3356.0 268.02475 39286.0 270.040405 32023.0 271.01236 139461.0 271.04483 5560.0 272.055481 42996.0 273.06424 173090.0 273.097931 5776.0 282.041748 3497.0 284.053772 3492.0 285.063416 7213.0 286.035706 317546.0 288.087799 84924.0 300.050476 28414.0 301.059174 130827.0 301.098053 3886.0 316.08252 807426.0 331.106201 1702966.0 340.084351 3236.0 342.09848 18063.0 357.085358 16532.0 372.108948 76414.0 373.116699 19887.0 374.124756 17377.0 385.068939 3044.0 389.113281 25951.0 404.134705 42135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122222 PEPMASS=450.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-methoxy-4-[(3,4,5-trimethoxyphenyl)carbonylamino]phenoxy}acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C20H23NO8/c1-24-15-10-13(6-7-14(15)29-11-18(22)27-4)21-20(23)12-8-16(25-2)19(28-5)17(9-12)26-3/h6-10H,11H2,1-5H3,(H,21,23) INCHIAUX=OXLQHEGEAQYFBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122222 SCANS=19787 57.001339 2450.0 66.598267 2559.0 66.745277 2523.0 81.707893 2797.0 81.713127 2573.0 82.401398 3031.0 92.380676 3987.0 123.008972 6007.0 136.214218 3131.0 149.01178 3163.0 157.329468 3297.0 174.019775 2726.0 190.395905 2721.0 192.042206 4304.0 195.3797 2523.0 208.490631 12279.0 230.046814 11578.0 242.045822 5334.0 243.024048 2938.0 245.069931 12142.0 258.040344 58616.0 268.025208 9825.0 270.040192 3389.0 271.012634 12581.0 272.055695 3822.0 273.064453 36234.0 286.035858 53400.0 288.089081 13835.0 301.058868 36029.0 316.04895 2605.0 316.082581 222407.0 331.106293 353235.0 338.967651 2885.0 340.084839 2857.0 342.098724 3702.0 367.284058 2645.0 372.108643 25563.0 373.120972 3499.0 404.135895 74801.0 451.272461 2683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122223 PEPMASS=418.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxo-2-(4-phenylcarbonyloxyphenyl)ethyl 2-(phenylcarbonylamino)acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN=C(O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C24H19NO6/c26-21(16-30-22(27)15-25-23(28)18-7-3-1-4-8-18)17-11-13-20(14-12-17)31-24(29)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28) INCHIAUX=UGTNSKAHSHIPMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122223 SCANS=19788 50.015839 18003.0 51.023369 36351.0 53.002781 4069.0 53.039131 50912.0 57.932671 3048.0 77.038643 63388.0 81.03389 45418.0 95.049393 168703.0 96.756653 3453.0 104.025124 3919.0 105.033653 10641955.0 107.049881 6754.0 118.158684 3749.0 134.06012 1096310.0 149.431763 4230.0 152.07077 37899.0 162.055038 3193736.0 204.663376 3715.0 257.08136 28291.0 296.091431 8279.0 400.116089 5062.0 418.127899 7566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122224 PEPMASS=440.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxo-2-(4-phenylcarbonyloxyphenyl)ethyl 2-(phenylcarbonylamino)acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN=C(O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C24H19NO6/c26-21(16-30-22(27)15-25-23(28)18-7-3-1-4-8-18)17-11-13-20(14-12-17)31-24(29)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28) INCHIAUX=UGTNSKAHSHIPMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122224 SCANS=19789 60.207741 3234.0 76.096687 3113.0 92.390648 3437.0 105.033386 7546.0 107.416031 2933.0 116.179123 3201.0 118.677437 3168.0 120.231117 3738.0 135.302399 3113.0 143.238281 3107.0 158.096497 5533.0 184.035904 5863.0 185.430984 3536.0 185.670258 3368.0 371.691864 3993.0 437.715637 5199.0 440.110168 6899327.0 442.519318 3856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122225 PEPMASS=462.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-oxo-2-(4-phenylcarbonyloxyphenyl)ethyl 2-(phenylcarbonylamino)acetate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN=C(O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C24H19NO6/c26-21(16-30-22(27)15-25-23(28)18-7-3-1-4-8-18)17-11-13-20(14-12-17)31-24(29)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28) INCHIAUX=UGTNSKAHSHIPMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122225 SCANS=19790 52.690361 2236.0 55.171589 2486.0 60.357491 2449.0 60.477779 2275.0 61.137951 2405.0 72.836067 2417.0 85.886627 2372.0 92.404266 3473.0 93.034599 80036.0 93.041252 4207.0 97.150902 2479.0 108.021919 10387.0 110.711647 3145.0 116.05056 42131.0 118.684937 2799.0 121.029617 19321.0 132.045822 2785.0 134.061386 16019.0 137.002289 2971.0 149.024551 148895.0 151.040802 14545.0 160.040649 198351.0 164.152496 2633.0 175.638641 2725.0 178.051544 15828.0 210.173584 5437.0 255.066833 177493.0 267.068604 3156.0 312.088654 34117.0 364.045563 2858.0 436.055298 2938.0 464.348785 3039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122226 PEPMASS=416.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-oxo-2-(4-phenylcarbonyloxyphenyl)ethyl 2-(phenylcarbonylamino)acetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN=C(O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1 INCHI=InChI=1S/C24H19NO6/c26-21(16-30-22(27)15-25-23(28)18-7-3-1-4-8-18)17-11-13-20(14-12-17)31-24(29)19-9-5-2-6-10-19/h1-14H,15-16H2,(H,25,28) INCHIAUX=UGTNSKAHSHIPMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122226 SCANS=19791 59.124142 2210.0 59.506069 2394.0 60.55592 2822.0 63.607731 2372.0 70.051308 2603.0 73.976387 3020.0 74.934181 2406.0 92.407463 3202.0 93.03463 257332.0 108.021751 17531.0 115.633873 2805.0 116.050827 105199.0 120.046013 43933.0 121.029869 83512.0 123.046066 5118.0 132.04599 10957.0 134.061462 98265.0 136.249802 2817.0 148.040955 5612.0 149.024719 298197.0 160.040802 472197.0 178.051178 67343.0 180.058502 14278.0 181.066391 3280.0 182.021835 3274.0 197.06105 57480.0 208.054504 3675.0 209.06105 18166.0 211.076706 4456.0 211.188141 4039.0 227.072266 4309.0 237.056259 3455.0 239.071838 29546.0 241.052063 23064.0 255.066833 524489.0 267.065674 29730.0 295.062012 13769.0 301.191711 3517.0 416.114655 234682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122227 PEPMASS=383.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=RZFIXPBHLZLWBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122227 SCANS=19792 62.015759 9075.0 63.023201 54951.0 65.039047 10883.0 66.046783 10479.0 66.738663 6073.0 72.984528 27659.0 82.392769 6342.0 89.038689 849715.0 90.046356 128645.0 98.992233 11694.0 98.999519 322391.0 124.644791 8675.0 124.654716 29912.0 125.015228 31612802.0 125.378273 24871.0 130.064392 8070.0 166.041855 25407.0 212.081741 33082.0 244.054031 11574.0 257.048798 342015.0 258.056213 61770.0 271.064026 42134.0 314.114197 10544.0 347.095245 127086.0 381.137848 6742.0 383.072083 7584491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122228 PEPMASS=405.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=RZFIXPBHLZLWBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122228 SCANS=19793 51.61348 2875.0 67.538361 2575.0 73.948227 2925.0 78.637817 2255.0 87.364952 2712.0 104.278214 2755.0 118.725143 2649.0 125.015617 4923.0 127.012337 4194.0 181.134247 2871.0 279.030212 34275.0 280.038452 46682.0 326.808014 2668.0 405.054077 723915.0 425.546692 3105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122229 PEPMASS=381.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(4-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-2-8-15(9-3-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-6-14(20)7-5-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=RZFIXPBHLZLWBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122229 SCANS=19794 55.658249 2245.0 57.975189 132042.0 65.014137 22102.0 65.800537 2603.0 65.998123 9981.0 66.74575 2410.0 71.064667 2694.0 92.024803 3656.0 92.382423 2998.0 93.923691 2481.0 118.993042 4497.0 131.826355 2886.0 134.9198 2508.0 144.971664 2734.0 155.061722 114768.0 156.057129 30907.0 159.137924 2813.0 161.931686 3068.0 168.989441 5256.0 180.989014 5553.0 197.059418 84740.0 198.067307 17489.0 216.989899 4646.0 223.061691 5726.0 225.078506 42254.0 228.023758 39760.0 228.990692 3798.0 244.983643 3206.0 255.034729 304746.0 256.042633 353212.0 266.987 17290.0 294.980347 3886.0 325.564026 2651.0 340.982452 5194.0 360.974243 11754.0 380.97821 48629.0 381.057953 115542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122230 PEPMASS=400.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methyl-4-(phenylcarbonyl)phenyl 2-(1,3-dioxobenzo[c]azolin-2-yl)acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C24H17NO5/c1-15-13-17(22(27)16-7-3-2-4-8-16)11-12-20(15)30-21(26)14-25-23(28)18-9-5-6-10-19(18)24(25)29/h2-13H,14H2,1H3 INCHIAUX=HBROCPBZDYPRER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122230 SCANS=19795 51.02354 14284.0 51.21003 3062.0 53.03907 78784.0 63.713112 3031.0 64.706627 3565.0 64.764351 3366.0 69.040413 3055.0 75.537148 3232.0 77.039192 18563.0 79.054489 13612.0 81.033813 16078.0 92.373207 3339.0 95.049294 38062.0 104.050034 5200.0 105.033524 2034680.0 122.117691 3179.0 130.028976 48084.0 132.044113 7773.0 133.028381 280857.0 135.044006 437833.0 159.875275 3849.0 160.039276 3879667.0 162.51265 3020.0 162.530716 3558.0 178.049484 6550.0 188.034073 32629.0 213.090912 1450012.0 399.464844 3472.0 400.118347 87461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122231 PEPMASS=422.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methyl-4-(phenylcarbonyl)phenyl 2-(1,3-dioxobenzo[c]azolin-2-yl)acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C24H17NO5/c1-15-13-17(22(27)16-7-3-2-4-8-16)11-12-20(15)30-21(26)14-25-23(28)18-9-5-6-10-19(18)24(25)29/h2-13H,14H2,1H3 INCHIAUX=HBROCPBZDYPRER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122231 SCANS=19796 52.851261 2214.0 57.380539 2116.0 73.954948 2578.0 104.286873 2800.0 123.715309 2280.0 136.212967 2712.0 144.363373 2610.0 157.491943 2472.0 228.330658 2222.0 422.099121 210184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122232 PEPMASS=120.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-1-phenylethanol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)c1ccccc1 INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122232 SCANS=19797 53.03928 685012.0 60.526821 69840.0 62.518532 94065.0 79.055038 279427.0 80.050011 72800.0 91.054832 2157705.0 92.359543 82346.0 93.059227 104367.0 93.070473 3964593.0 94.065498 120962.0 95.049568 300113.0 102.046913 104386.0 103.054703 20871578.0 105.057922 94060.0 105.971443 83526.0 107.518677 83014.0 118.065437 561943.0 119.073448 173048.0 120.08107 31766646.0 136.191223 81476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122233 PEPMASS=138.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-1-phenylethanol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)c1ccccc1 INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122233 SCANS=19798 59.99189 5144.0 65.493439 6273.0 67.935509 6205.0 92.354027 6151.0 93.070259 6897.0 103.054863 57219.0 120.080963 173547.0 120.864517 5640.0 138.017715 9230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122234 PEPMASS=411.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024783 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZJMLELXRQUXRIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122234 SCANS=19799 53.039028 14285.0 55.018269 4834.0 62.502781 3194.0 65.039062 5386.0 67.786011 2660.0 68.997627 3454.0 69.217888 2330.0 73.956871 4077.0 77.577522 2604.0 79.05452 100069.0 81.033836 5276.0 81.07 7142.0 83.049103 3520.0 91.054337 49213.0 92.380234 2839.0 93.032883 5060.0 93.069771 6233.0 94.041542 10784.0 95.012749 5356.0 95.049103 14141.0 96.056976 6410.0 103.054123 17460.0 104.290916 3410.0 105.033333 13706.0 105.069862 16149.0 107.049103 224976.0 108.056931 24289.0 109.028343 4629.0 109.064613 16582.0 115.054131 37432.0 116.061501 3533.0 117.069771 36684.0 118.040916 4457.0 119.04953 6294.0 120.900436 2837.0 121.028839 4608.0 121.064812 47306.0 122.036331 6175.0 123.043137 3515.0 124.051903 40376.0 125.059471 4973.0 126.031448 3483.0 128.06192 15030.0 129.069855 23631.0 131.012695 3043.0 131.049088 13776.0 131.085648 27381.0 133.028046 13291.0 133.065048 38413.0 135.043823 42284.0 135.080368 3398.0 136.052078 35777.0 136.213699 3484.0 139.075272 88283.0 141.069733 26059.0 144.05661 11243.0 145.064758 54220.0 147.044296 21860.0 148.052017 36238.0 149.023026 41344.0 149.059387 20055.0 150.067688 13560.0 151.075333 242148.0 153.055283 4901.0 153.06955 19795.0 154.077454 4578.0 155.048248 5499.0 155.071457 7746.0 155.085358 30514.0 157.063873 7342.0 158.073318 4258.0 159.043915 125405.0 159.079803 24644.0 161.059845 47686.0 162.030319 2916.0 162.067535 42914.0 163.039658 20357.0 163.075333 4161.0 164.046402 3131.0 165.054169 11971.0 165.069122 16976.0 165.09079 26522.0 167.034073 40775.0 167.070053 48033.0 168.05629 19578.0 169.06459 46395.0 170.072617 12802.0 171.044312 5029.0 173.059448 56775.0 175.038803 10918.0 176.047058 29425.0 177.054459 123484.0 178.062424 18425.0 179.070129 510391.0 181.049194 17383.0 181.065018 4230.0 183.080048 35304.0 187.039124 7126.0 187.075058 60206.0 189.05455 7162.0 191.070099 283540.0 192.077942 175540.0 193.086243 21999.0 195.081055 3578.0 197.057999 4377.0 198.066849 33445.0 199.074402 6004.0 201.054367 176117.0 201.089981 14471.0 203.068039 3212.0 205.049896 6396.0 205.085709 19894.0 210.065857 3167.0 211.075272 116891.0 212.082016 3820.0 215.069397 53043.0 219.064789 93259.0 227.070435 14343.0 229.08577 121872.0 237.075531 12657.0 239.069565 7230.0 257.080688 18287.0 332.420441 3120.0 341.101593 24723.0 350.204712 3480.0 355.114868 3812.0 365.138855 15982.0 383.148773 14632.0 387.030609 3542.0 393.13324 95478.0 411.143219 631300.0 411.248169 18247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122235 PEPMASS=433.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST024783 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZJMLELXRQUXRIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122235 SCANS=19800 59.03923 2300.0 82.264847 2382.0 83.112427 2620.0 109.359428 2534.0 118.159058 2627.0 217.140274 2454.0 220.296478 2594.0 228.665878 2568.0 254.009521 2392.0 302.993164 2785.0 339.426636 2510.0 418.110962 2741.0 433.125183 1278714.0 451.353943 2781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122236 PEPMASS=409.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST024783 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CO)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1 INCHI=InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3 INCHIAUX=ZJMLELXRQUXRIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122236 SCANS=19801 68.671997 2768.0 82.496986 2392.0 111.709373 2515.0 117.034767 3295.0 118.386078 2571.0 120.381218 2696.0 123.008759 2774.0 130.042496 10723.0 133.029663 33738.0 143.050293 3444.0 145.065918 3768.0 147.044312 2753.0 149.024704 4455.0 157.985641 2773.0 158.037582 13719.0 159.04541 15376.0 161.024658 380735.0 162.032196 4249.0 163.004181 12922.0 163.076447 4489.0 173.060898 26489.0 174.03212 4814.0 175.04068 15106.0 176.048309 17579.0 177.019196 9390.0 185.412613 3135.0 187.004242 3054.0 187.041412 3451.0 189.019806 3441.0 189.056091 15628.0 191.071991 5807.0 198.551483 2763.0 201.056274 10294.0 217.050705 29867.0 235.062134 5348.0 274.049255 2520.0 276.891388 3141.0 290.887146 3632.0 311.055939 2752.0 322.04715 4740.0 323.094299 4562.0 335.093201 3261.0 337.072052 10398.0 351.088318 5220.0 361.070923 9217.0 379.079803 27867.0 381.134613 9724.0 391.118713 5037.0 394.107422 59132.0 409.13031 413482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122237 PEPMASS=194.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxyhippuric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1O INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122237 SCANS=19802 65.039589 3502.0 66.753853 2866.0 73.966583 3059.0 74.024551 28258.0 78.189423 2266.0 93.034523 1553869.0 100.003899 16840.0 121.029556 36799.0 136.039993 3920.0 137.024506 12655.0 141.526779 2070.0 143.771957 2572.0 148.040268 13795.0 150.055984 995448.0 183.500092 2811.0 194.045761 325685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122238 PEPMASS=196.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxyhippuric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1O INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122238 SCANS=19803 51.940361 13518.0 52.550159 3127.0 55.018379 12066.0 56.962898 2619.0 56.965271 47199.0 65.038963 225445.0 67.935097 18105.0 68.997513 4253.0 71.95224 22942.0 72.937492 31936.0 72.960037 97920.0 76.039703 4131.0 79.01844 3513.0 80.026093 4958.0 81.069809 4617.0 82.400993 3377.0 83.929604 21440.0 84.938004 4978.0 85.945663 5028.0 90.94767 5068.0 92.376106 2910.0 93.033539 88015.0 96.490013 3922.0 98.03614 39329.0 101.940002 11054.0 102.947693 7204.0 108.020187 3643.0 111.044067 19036.0 113.963516 42416.0 113.985977 15402.0 117.935303 11632.0 118.943626 23320.0 119.951027 14769.0 121.028351 9210939.0 125.963783 18352.0 126.971657 3628.0 131.950577 18773.0 131.974167 17855.0 131.996735 25714.0 136.212051 4200.0 138.994064 4217.0 139.038971 51458.0 139.330032 3181.0 140.95105 15664.0 142.966064 4372.0 143.974625 6719.0 146.973679 3144.0 149.961395 23196.0 150.007095 148352.0 150.054657 16503.0 155.975449 4371.0 168.017502 51384.0 172.976974 23712.0 173.023697 25137.0 178.049881 4231.0 190.987885 3522.0 191.032471 3616.0 196.060165 93045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122239 PEPMASS=389.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxyhippuric acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1O INCHI=InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) INCHIAUX=ONJSZLXSECQROL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122239 SCANS=19804 68.828239 2095.0 76.964462 2411.0 85.297462 2010.0 93.034477 149227.0 118.672623 3454.0 124.7192 2282.0 150.042267 4575.0 150.055893 121254.0 194.0457 165585.0 215.50882 2721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122240 PEPMASS=498.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C28H27N3O3/c1-18-13-19(2)27(20(3)14-18)30-25(32)17-31-24-12-8-7-11-22(24)23(15-26(31)33)28(34)29-16-21-9-5-4-6-10-21/h4-15H,16-17H2,1-3H3,(H,29,34)(H,30,32) INCHIAUX=FGSVYYREXDSLJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122240 SCANS=19805 60.540779 2917.0 70.363632 2435.0 82.404327 2973.0 86.528687 3197.0 88.478653 2954.0 104.29171 4106.0 105.820992 2640.0 116.050697 26210.0 128.050949 49779.0 130.066345 49706.0 136.215149 2877.0 144.045547 387537.0 146.025848 3303.0 158.048355 20690.0 158.06134 54592.0 159.069214 2802.0 160.041077 3991.0 169.078018 3252.0 172.040543 14084.0 176.072098 4930.0 179.937637 2588.0 184.040558 11790.0 191.058472 3183.0 209.858871 3399.0 231.093033 4534.0 245.108841 4612.0 247.12384 47300.0 261.102356 19896.0 277.098297 10826.0 291.114807 15355.0 319.145538 38026.0 323.103851 63110.0 351.13446 3328.0 452.198059 455830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122241 PEPMASS=454.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C28H27N3O3/c1-18-13-19(2)27(20(3)14-18)30-25(32)17-31-24-12-8-7-11-22(24)23(15-26(31)33)28(34)29-16-21-9-5-4-6-10-21/h4-15H,16-17H2,1-3H3,(H,29,34)(H,30,32) INCHIAUX=FGSVYYREXDSLJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122241 SCANS=19806 59.155499 3050.0 65.039017 48269.0 78.693497 2911.0 82.028877 33725.0 82.394981 3566.0 91.054337 2860712.0 118.644943 2982.0 128.049103 28640.0 130.065613 14371.0 130.738937 3109.0 132.445648 2691.0 146.060471 14066.0 155.224014 3201.0 156.044281 4743.0 158.060654 12201.0 180.080734 113286.0 192.081116 11897.0 199.050522 19193.0 204.080887 37279.0 205.087906 3701.0 206.059738 24536.0 214.424988 3036.0 216.080948 5732.0 217.088776 60952.0 218.096191 401000.0 221.187042 3122.0 232.076096 45232.0 233.107086 75080.0 235.086472 11757.0 261.10199 56923.0 279.111542 27700.0 291.112457 203427.0 319.107117 1735020.0 332.138519 31638.0 375.231262 3235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122242 PEPMASS=452.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C28H27N3O3/c1-18-13-19(2)27(20(3)14-18)30-25(32)17-31-24-12-8-7-11-22(24)23(15-26(31)33)28(34)29-16-21-9-5-4-6-10-21/h4-15H,16-17H2,1-3H3,(H,29,34)(H,30,32) INCHIAUX=FGSVYYREXDSLJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122242 SCANS=19807 57.993061 4739.0 71.553993 3017.0 92.050453 17354.0 102.034462 6178.0 104.050659 13165.0 104.294647 3143.0 105.488251 3197.0 112.985367 4641.0 115.055077 19861.0 116.050499 156026.0 118.029877 7175.0 128.050522 290806.0 130.066193 263366.0 132.045502 26532.0 134.060883 3170.0 134.097305 21176.0 142.029648 7755.0 142.066177 36706.0 143.061493 22284.0 144.045456 2460945.0 145.077316 5407.0 146.025131 29046.0 146.061172 16324.0 148.077209 6025.0 156.04541 15962.0 156.069427 20353.0 158.048279 78956.0 158.061127 348611.0 159.06871 43797.0 160.040131 57392.0 160.076752 6316.0 161.048721 4161.0 167.061539 20034.0 169.077393 31443.0 169.847412 3176.0 172.040482 75040.0 174.056641 13082.0 174.092331 4478.0 176.071899 53007.0 184.040329 52754.0 186.056427 16274.0 187.051056 5689.0 191.057846 32254.0 202.051147 4962.0 205.261765 3312.0 206.098511 3784.0 209.578201 4248.0 218.098984 4015.0 231.092697 43249.0 232.100906 16850.0 243.093384 13660.0 245.108597 28075.0 247.124069 581313.0 249.102768 22468.0 261.103546 76207.0 263.118408 46798.0 272.743896 3875.0 277.098083 101869.0 277.130249 4941.0 291.113922 196416.0 293.093842 31378.0 317.093536 13186.0 319.144989 476172.0 323.103607 671356.0 333.123962 12933.0 335.104034 7602.0 337.498505 3397.0 350.128448 4439.0 351.135101 92120.0 452.197998 849819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122243 PEPMASS=476.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C28H27N3O3/c1-18-13-19(2)27(20(3)14-18)30-25(32)17-31-24-12-8-7-11-22(24)23(15-26(31)33)28(34)29-16-21-9-5-4-6-10-21/h4-15H,16-17H2,1-3H3,(H,29,34)(H,30,32) INCHIAUX=FGSVYYREXDSLJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122243 SCANS=19808 77.49057 3212.0 91.048653 3002.0 91.054352 85120.0 92.374268 4233.0 104.277344 3905.0 116.012321 3088.0 155.430817 3292.0 242.547409 2909.0 291.111328 7232.0 319.110687 11606.0 341.088165 13740.0 458.183319 13827.0 476.193634 6155405.0 483.155273 9760.0 494.205841 3948.0 498.176239 3581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122244 PEPMASS=315.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3R)-2-[(tert-butyl)oxycarbonyl]-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O INCHI=InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m1/s1 INCHIAUX=FHEPEWKHTOVVAT-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122244 SCANS=19809 57.034149 36707.0 58.824799 2362.0 68.995483 37435.0 73.065666 45556.0 82.403221 3367.0 86.024559 20091.0 92.05072 19295.0 92.381813 3003.0 104.288513 2908.0 111.096893 2769.0 112.003967 10631.0 112.985603 28383.0 116.050583 27551.0 130.992538 10654.0 136.985184 4879.0 138.848572 2557.0 142.066238 144114.0 153.059097 18950.0 154.066238 873547.0 156.069626 3432.0 158.061157 2864.0 160.039795 3751.0 167.061508 79438.0 168.069382 5063.0 169.077011 79587.0 170.061096 22354.0 170.084686 29019.0 171.093323 26074.0 172.04097 2725.0 181.054276 4889.0 182.048935 9960.0 183.057083 18648.0 185.073151 4063.0 195.057114 4358.0 197.072067 335011.0 198.056061 250825.0 208.771439 10599.0 211.050903 13705.0 213.042374 3575.0 215.08223 28124.0 228.990021 3835.0 241.061859 573949.0 255.040817 15929.0 266.986206 6283.0 271.144775 5543.0 290.112122 3211.0 294.981812 10749.0 303.220337 2963.0 314.970306 24279.0 315.134949 147721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122245 PEPMASS=631.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3R)-2-[(tert-butyl)oxycarbonyl]-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O INCHI=InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m1/s1 INCHIAUX=FHEPEWKHTOVVAT-CQSZACIVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122245 SCANS=19810 50.57016 3285.0 57.03405 16922.0 73.065613 26911.0 86.02446 15821.0 92.050392 4806.0 104.290779 3582.0 112.004501 2846.0 116.05072 7437.0 118.857147 3108.0 142.066345 83408.0 153.058884 4369.0 154.066406 703717.0 167.06163 65675.0 169.077393 49502.0 170.061172 14793.0 170.08493 20298.0 171.092804 19778.0 183.056046 10578.0 190.103027 2843.0 191.367416 3090.0 192.525726 3300.0 197.072205 260060.0 198.055969 92281.0 201.067123 3825.0 211.051498 5459.0 215.083084 15453.0 241.062027 315338.0 251.136337 4338.0 255.041519 11753.0 263.08075 3253.0 284.518738 3150.0 315.135162 576347.0 427.282776 2916.0 533.869202 3299.0 551.849121 3319.0 630.744324 3433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122246 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=coumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2ccccc2o1 INCHI=InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H INCHIAUX=ZYGHJZDHTFUPRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122246 SCANS=19811 51.023571 3945.0 53.03907 43910.0 53.465359 2106.0 64.927643 12090.0 65.039001 12945.0 65.804207 2651.0 77.038872 2978.0 81.033867 3814.0 82.374947 2465.0 83.321609 2506.0 91.054359 863894.0 92.353729 2766.0 95.049347 23492.0 97.007713 5995.0 102.046547 18597.0 103.054192 1855055.0 105.044579 10308.0 118.622803 2887.0 119.049309 22031.0 123.964523 31905.0 124.014908 112295.0 137.012085 12392.0 141.040787 3107.0 142.025528 11291.0 147.044022 2646152.0 148.492752 2469.0 155.022125 4632.0 159.381622 2933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122247 PEPMASS=667.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=syrosingopine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC INCHI=InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1 INCHIAUX=ZCDNRPPFBQDQHR-SSYATKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122247 SCANS=19812 53.039131 6404.0 55.018169 26520.0 56.04982 42978.0 57.033508 5723.0 58.06551 7056.0 59.049461 4553.0 65.038902 285947.0 66.744698 5279.0 67.054527 140659.0 68.049873 34312.0 68.997414 11112.0 69.030586 4407.0 69.033852 79662.0 69.069946 6933.0 70.06543 38304.0 71.046387 3876.0 71.049492 63017.0 73.952309 5137.0 74.675926 4887.0 75.044289 37237.0 77.038849 7368.0 79.054413 68471.0 80.049713 65727.0 81.033531 11810.0 81.057518 5708.0 82.004921 25663.0 82.041451 93002.0 82.065079 26993.0 82.399803 5474.0 85.023064 7413.0 85.028526 182402.0 91.054222 246602.0 92.049294 11444.0 93.03344 70753.0 93.057228 12193.0 93.069557 27721.0 94.040627 6360.0 94.06514 149501.0 95.049019 59446.0 97.02829 35402.0 97.06469 118027.0 99.043533 6303.0 101.023216 10460.0 101.059334 35821.0 102.054916 4852.0 103.054131 46033.0 104.049652 8061.0 105.032722 5836.0 105.044792 5827.0 105.069557 57390.0 106.064987 86416.0 107.04882 24550.0 107.072609 23251.0 108.020363 43682.0 108.056679 27737.0 108.080582 53903.0 109.064552 50072.0 110.036034 153557.0 111.043907 171278.0 113.059303 6637.0 114.030907 12165.0 115.045647 9735.0 115.054031 154676.0 116.061592 27793.0 117.057289 54563.0 117.069572 89660.0 118.064873 113807.0 119.048553 12355.0 119.072601 6001.0 119.085297 21185.0 120.045578 5310.0 120.080711 135191.0 121.06459 83542.0 122.060173 7049.0 122.07222 7982.0 123.007042 19119.0 123.080193 24086.0 124.075127 11039.0 125.022598 6435.0 125.059563 103904.0 127.002792 8382.0 128.061646 20380.0 129.054047 8740.0 129.069855 61714.0 130.056412 4037.0 130.064896 213967.0 131.048965 31744.0 131.0728 576301.0 131.084534 37621.0 132.045547 8870.0 132.056595 47159.0 132.080582 217512.0 133.052628 15612.0 133.06459 34100.0 133.088562 9343.0 134.059769 22641.0 135.044022 20417.0 135.080063 44977.0 136.075516 33952.0 136.206696 5834.0 137.02272 7259.0 137.059128 29381.0 137.07048 4773.0 138.03096 95265.0 138.265152 4647.0 139.038239 5086.0 141.017609 6337.0 141.055283 7196.0 142.025986 212894.0 142.065079 107718.0 143.04892 31435.0 143.072739 590436.0 144.057693 34287.0 144.080505 280597.0 145.051788 26293.0 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185.083557 54638.0 186.091187 161378.0 187.099167 62665.0 188.069534 6638.0 188.106674 190287.0 189.077942 10453.0 189.101822 6657.0 190.085907 71017.0 192.101486 251822.0 193.086517 27792.0 195.066406 6893.0 196.075134 20940.0 197.084106 38420.0 198.09111 91446.0 199.084396 29342.0 199.099136 39547.0 200.089676 5532.0 200.1073 132711.0 201.100677 40255.0 202.085815 7638.0 204.080673 13652.0 204.101318 126851.0 205.089249 6654.0 206.096008 10043.0 206.116852 7095.0 207.102676 8958.0 208.076584 11827.0 209.079987 65738.0 210.091644 79266.0 210.111572 9601.0 211.099319 39286.0 212.108658 55243.0 213.080856 6809.0 213.101028 35027.0 214.086807 13213.0 214.110077 32817.0 215.116486 50488.0 217.088516 6762.0 218.096008 8329.0 219.104019 9903.0 220.074951 10298.0 221.084503 8719.0 222.090591 34910.0 222.113602 19272.0 223.100586 35180.0 224.106049 84108.0 224.128326 80164.0 226.085022 8578.0 226.122055 29457.0 227.117035 58618.0 228.124786 10388.0 230.095856 10037.0 231.103439 22916.0 232.075607 7945.0 233.083298 11174.0 233.120941 6931.0 234.090714 28530.0 235.098251 29891.0 236.104996 53203.0 236.127838 167845.0 237.113205 40950.0 238.123337 68319.0 239.118546 26249.0 240.100632 7701.0 242.116302 5833.0 243.102371 6664.0 244.112 7947.0 245.12001 23723.0 246.090744 34129.0 247.098145 45376.0 248.10672 72551.0 249.112457 32542.0 250.124466 55311.0 251.11644 93574.0 252.099869 5604.0 252.137253 9752.0 253.069992 42976.0 253.132309 44807.0 257.118774 7308.0 258.091034 18770.0 259.09729 10594.0 260.105652 59746.0 261.114349 86471.0 262.122101 96408.0 263.126129 21813.0 264.098633 7538.0 264.128906 25501.0 265.132812 93129.0 266.141602 21023.0 267.147522 9414.0 272.103424 6565.0 273.113525 32889.0 274.089233 7808.0 274.121216 80172.0 275.093414 8116.0 275.127991 21851.0 276.103424 9859.0 276.137543 110876.0 277.138519 11905.0 278.082245 8060.0 278.117706 10854.0 282.110291 7378.0 284.104889 9176.0 288.101685 10228.0 288.137329 46180.0 289.108704 23396.0 289.141785 9941.0 290.116669 24822.0 291.151306 40114.0 292.096802 8228.0 304.131561 50271.0 305.163422 29316.0 306.111572 18824.0 308.126801 8460.0 316.13266 9143.0 320.128082 8383.0 333.160004 33803.0 336.159576 37266.0 348.158295 20422.0 350.162964 43873.0 363.167114 6664.0 365.185028 178468.0 366.170654 6427.0 368.183044 8780.0 380.182129 9340.0 381.178619 6195.0 382.190674 7491.0 397.211151 917177.0 460.158569 6143.0 492.189148 12205.0 494.201691 101649.0 506.114655 9726.0 506.200378 221141.0 545.993164 5292.0 563.145264 6079.0 635.256165 66314.0 649.274292 7587.0 650.267822 6203.0 652.264221 9085.0 667.284485 6186587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122248 PEPMASS=711.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=syrosingopine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC INCHI=InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1 INCHIAUX=ZCDNRPPFBQDQHR-SSYATKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122248 SCANS=19813 50.177479 3186.0 50.477219 2885.0 66.576576 3316.0 69.577682 3200.0 81.053642 3020.0 89.024193 38836.0 90.594414 2782.0 92.398956 3510.0 108.458054 3131.0 121.414642 3026.0 123.008812 6845.0 153.018463 3866.0 153.055435 22538.0 162.455307 3099.0 191.196136 3298.0 195.030899 5421.0 269.067261 4212.0 297.039337 3693.0 304.127563 3445.0 467.774109 3511.0 665.272583 153657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122249 PEPMASS=689.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=syrosingopine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC INCHI=InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1 INCHIAUX=ZCDNRPPFBQDQHR-SSYATKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122249 SCANS=19814 53.985378 3260.0 71.399208 2951.0 130.091995 3740.0 174.091232 21482.0 212.660049 5952.0 227.117935 16408.0 249.101517 4053.0 251.117783 17993.0 264.124084 14711.0 265.132507 14175.0 276.695831 3255.0 277.133453 14614.0 289.133179 3246.0 293.061462 21075.0 303.145844 3415.0 305.127533 7412.0 305.164612 6107.0 333.157806 21363.0 350.160004 6100.0 355.142151 4333.0 365.185455 57755.0 387.167786 28863.0 393.114746 17934.0 397.209656 6718.0 418.5 3073.0 419.190125 30021.0 536.409424 3026.0 569.390808 3307.0 578.574341 3502.0 625.217651 6876.0 657.240479 350054.0 689.266479 576399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122250 PEPMASS=665.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=syrosingopine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC INCHI=InChI=1S/C35H42N2O11/c1-7-46-35(40)48-31-26(42-3)12-18(13-27(31)43-4)33(38)47-28-14-19-17-37-11-10-22-21-9-8-20(41-2)15-24(21)36-30(22)25(37)16-23(19)29(32(28)44-5)34(39)45-6/h8-9,12-13,15,19,23,25,28-29,32,36H,7,10-11,14,16-17H2,1-6H3/t19-,23+,25-,28-,29+,32+/m1/s1 INCHIAUX=ZCDNRPPFBQDQHR-SSYATKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122250 SCANS=19815 51.859589 2942.0 60.754379 2801.0 63.189289 3714.0 65.002708 24022.0 67.018463 6577.0 68.997643 7021.0 70.915268 2986.0 73.965523 3502.0 77.002861 3827.0 79.018677 4501.0 81.034187 7243.0 83.013542 3843.0 89.024239 290624.0 92.389198 3407.0 92.397057 3209.0 93.034523 7808.0 95.013702 23775.0 95.049217 3847.0 104.303093 4440.0 104.998192 6086.0 111.008362 4698.0 120.99308 6518.0 121.029694 36775.0 123.008774 87829.0 123.044601 3261.0 123.810493 3289.0 124.015297 5705.0 124.988022 4244.0 125.024231 3496.0 127.003548 4878.0 136.987839 16027.0 137.02417 27713.0 138.031296 5212.0 139.003677 32132.0 139.039612 11801.0 141.018707 4540.0 151.039978 4172.0 153.019333 27412.0 153.055679 140084.0 155.035446 5160.0 166.998398 15446.0 167.034332 5723.0 168.006241 6539.0 169.013794 6248.0 170.284744 3390.0 183.029236 5990.0 184.063782 4598.0 195.029846 81816.0 197.043808 3478.0 197.072464 3638.0 198.079178 15112.0 200.096298 3851.0 209.008881 14530.0 211.025299 27055.0 235.087509 3312.0 236.094299 4256.0 239.0186 3556.0 240.028091 3543.0 249.103271 12768.0 255.052979 11664.0 266.278961 3502.0 269.066986 47215.0 279.737793 3197.0 303.445496 4901.0 316.120758 4128.0 348.150208 4354.0 363.171143 4391.0 380.173706 21196.0 395.198425 5231.0 511.189941 3905.0 555.179199 6034.0 575.243164 20773.0 592.241882 7259.0 593.251648 88401.0 606.259583 3893.0 621.280701 38427.0 633.242554 4275.0 650.249512 56267.0 665.272583 998470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122251 PEPMASS=508.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-35-25-14-19(8-11-23(25)32)27-26(29(34)36-15-16(2)3)17(4)31-22-12-20(13-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,14,16,20,27,31-32H,5,12-13,15H2,1-4H3 INCHIAUX=FIQHTMZZRQPVHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122251 SCANS=19816 61.758652 2582.0 62.444881 2280.0 65.002777 11942.0 67.018623 6490.0 75.538109 2869.0 76.891647 3181.0 83.013496 5378.0 91.018677 27159.0 92.391373 2708.0 95.013519 12663.0 98.655144 2891.0 108.021698 19157.0 109.029556 62574.0 110.628868 3040.0 111.008598 43962.0 123.008652 19677.0 124.016487 51008.0 137.060989 15381.0 137.507339 2659.0 139.003708 12137.0 149.047836 5929.0 152.589493 2784.0 158.061005 4019.0 181.038086 12444.0 206.118561 16250.0 208.956711 3804.0 208.975922 4950.0 210.05513 3361.0 210.306763 3139.0 215.203674 3001.0 235.926147 5853.0 239.058502 4684.0 254.03685 28611.0 258.113495 35242.0 267.006958 2849.0 268.05481 22046.0 270.070282 27314.0 298.026093 4133.0 300.119415 3614.0 312.124268 30137.0 324.122894 5905.0 348.08139 3562.0 355.097961 11779.0 360.080078 12321.0 362.064636 2895.0 370.120514 19399.0 376.074829 42995.0 378.090485 187134.0 388.074768 5292.0 390.054932 15760.0 404.070068 31866.0 422.095642 2737.0 450.143158 2883.0 458.062164 2625.0 464.126526 16570.0 508.190002 851734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122252 PEPMASS=510.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-35-25-14-19(8-11-23(25)32)27-26(29(34)36-15-16(2)3)17(4)31-22-12-20(13-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,14,16,20,27,31-32H,5,12-13,15H2,1-4H3 INCHIAUX=FIQHTMZZRQPVHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122252 SCANS=19817 50.571419 2525.0 59.620831 2552.0 94.064987 5636.0 104.275414 2984.0 108.901482 2645.0 118.575401 3353.0 122.059898 61221.0 132.080521 5903.0 150.054886 407506.0 153.715469 2956.0 158.060623 6069.0 160.038895 17394.0 160.075409 3086.0 172.153259 3595.0 176.070053 29401.0 178.049728 1098668.0 186.055542 13944.0 204.065506 97522.0 270.067566 19396.0 298.063171 39221.0 316.072876 1221984.0 372.135406 1203013.0 510.182434 3801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122253 PEPMASS=532.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-35-25-14-19(8-11-23(25)32)27-26(29(34)36-15-16(2)3)17(4)31-22-12-20(13-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,14,16,20,27,31-32H,5,12-13,15H2,1-4H3 INCHIAUX=FIQHTMZZRQPVHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122253 SCANS=19818 51.41415 2871.0 60.54031 3092.0 65.583763 3278.0 66.745247 3789.0 72.181808 2590.0 73.028648 4054.0 73.95533 3082.0 84.779716 2797.0 87.48526 2967.0 95.88768 2788.0 104.291687 3600.0 208.089371 2971.0 208.190887 5002.0 208.211182 6600.0 216.050369 2872.0 241.303207 2729.0 532.18573 1985101.0 550.193787 5626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122254 PEPMASS=554.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-35-25-14-19(8-11-23(25)32)27-26(29(34)36-15-16(2)3)17(4)31-22-12-20(13-24(33)28(22)27)18-6-9-21(30)10-7-18/h6-11,14,16,20,27,31-32H,5,12-13,15H2,1-4H3 INCHIAUX=FIQHTMZZRQPVHW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122254 SCANS=19819 51.01022 2546.0 82.572678 2879.0 92.393883 4372.0 130.824005 2513.0 136.233734 3912.0 140.274872 2776.0 207.710861 8092.0 207.733673 6745.0 246.109573 2683.0 346.110138 2820.0 378.088287 2843.0 454.560516 2680.0 505.906219 2914.0 508.192047 24933.0 515.141479 3173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122255 PEPMASS=510.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-p entahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,25,30H,6,11-12H2,1-5H3 INCHIAUX=FNOWZTMNFWPNII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122255 SCANS=19820 53.834572 3259.0 62.60405 3193.0 65.002907 43540.0 65.039146 4020.0 67.018433 7437.0 68.998207 3775.0 73.963142 3177.0 78.918327 4553.0 79.018784 5357.0 81.034447 40012.0 87.185677 2842.0 93.034393 14335.0 95.013863 6254.0 96.992828 5800.0 97.029266 12678.0 104.296944 3069.0 109.029648 42914.0 110.000923 23253.0 111.000557 4747.0 114.76297 3224.0 120.993134 54711.0 121.029213 14813.0 123.009132 24348.0 125.024696 35695.0 125.996147 35193.0 137.02449 281683.0 137.995789 34495.0 138.032074 20955.0 139.003403 7014.0 140.011688 3511.0 141.019272 17591.0 146.024399 16901.0 147.032257 12054.0 149.048386 32599.0 150.754562 3122.0 151.229065 3031.0 153.019348 143366.0 153.055603 16877.0 153.990417 21825.0 155.035187 63586.0 158.061035 50082.0 160.076874 5018.0 168.042953 24966.0 169.014923 5849.0 178.087463 60041.0 181.014893 11155.0 181.038681 22918.0 194.782669 3627.0 197.838882 2897.0 208.604843 12808.0 230.082306 104804.0 238.050552 21196.0 252.059067 16392.0 254.037659 63524.0 257.025696 3793.0 259.040405 5309.0 268.053833 84633.0 270.069366 124205.0 272.048218 13778.0 272.084625 30481.0 282.076172 5847.0 284.093567 5401.0 286.063354 3764.0 296.05011 4302.0 298.02774 14429.0 298.072174 25033.0 312.088226 6214.0 313.096344 27917.0 327.067688 36002.0 328.119171 14502.0 334.064514 23573.0 335.071594 22292.0 336.079559 25073.0 339.069427 3692.0 342.047424 3581.0 342.090393 97651.0 346.063507 12195.0 347.073151 5019.0 348.083221 5465.0 362.059235 16786.0 363.066772 14915.0 364.074982 54435.0 366.03595 3905.0 374.058716 20363.0 375.069824 24104.0 376.074677 34692.0 377.043213 3590.0 382.069519 4522.0 390.052002 13953.0 391.061615 76359.0 392.070068 227841.0 402.049591 9594.0 403.063751 3750.0 404.031342 22434.0 404.074799 14269.0 405.07608 7090.0 406.08667 52706.0 407.092041 42419.0 418.04892 5322.0 419.054413 15660.0 420.103607 5719.0 422.117706 14791.0 425.506439 3571.0 434.079956 18307.0 449.104095 15111.0 450.073456 16552.0 464.125031 5843.0 465.0979 18275.0 480.121582 13799.0 495.146454 33564.0 510.169037 2244326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122256 PEPMASS=512.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-p entahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,25,30H,6,11-12H2,1-5H3 INCHIAUX=FNOWZTMNFWPNII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122256 SCANS=19821 51.673889 3183.0 53.039139 5660.0 57.766762 3283.0 60.083889 3242.0 62.10807 2970.0 66.739273 4228.0 82.065224 3617.0 82.389328 4441.0 88.338913 3126.0 94.065193 15284.0 98.818771 3289.0 106.065033 4028.0 109.603653 3042.0 112.075706 39956.0 117.057297 5022.0 122.059998 151439.0 124.075821 5279.0 125.015091 12968.0 132.044296 21039.0 132.080856 19735.0 133.297089 3710.0 134.059784 8256.0 150.054871 877064.0 152.071014 5627.0 153.461151 3828.0 158.060059 24282.0 160.039246 89329.0 160.075333 7067.0 169.819763 3640.0 176.070312 62324.0 178.049774 2380502.0 186.054962 19763.0 191.057617 6946.0 194.080841 4854.0 204.065445 176918.0 206.080124 25468.0 215.025818 14937.0 229.073944 7574.0 230.077454 3955.0 234.090591 5881.0 238.970596 4694.0 244.096344 14872.0 270.067841 74757.0 271.077637 6993.0 272.083679 17152.0 274.061829 7064.0 285.091492 23787.0 298.0625 112642.0 300.078217 4185.0 316.072998 2338012.0 324.022705 27433.0 343.4617 4597.0 344.104248 2941088.0 376.070984 4357.0 378.033752 4491.0 408.096222 3897.0 436.092773 17826.0 466.141754 95616.0 494.114899 4000.0 512.123108 80502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122257 PEPMASS=534.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-p entahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,25,30H,6,11-12H2,1-5H3 INCHIAUX=FNOWZTMNFWPNII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122257 SCANS=19822 52.98904 4577.0 73.945541 4086.0 92.370338 3036.0 104.274139 3929.0 130.005661 3128.0 357.492432 3545.0 506.134125 5896.0 519.14209 36118.0 534.165039 5575153.0 552.176575 37456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122258 PEPMASS=556.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,7,8-p entahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C28H30ClNO6/c1-6-36-28(32)24-15(2)30-20-11-17(16-7-9-19(29)10-8-16)12-21(31)26(20)25(24)18-13-22(33-3)27(35-5)23(14-18)34-4/h7-10,13-14,17,25,30H,6,11-12H2,1-5H3 INCHIAUX=FNOWZTMNFWPNII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122258 SCANS=19823 52.718121 2567.0 60.040859 2454.0 78.918541 4922.0 81.470497 2763.0 82.40612 3490.0 92.387009 4323.0 104.29808 2727.0 112.937241 2612.0 135.951889 3142.0 137.025208 4157.0 153.019653 4996.0 266.988312 3594.0 329.621796 3082.0 510.169495 55716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122259 PEPMASS=324.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kenpaullone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1 INCHI=InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20) INCHIAUX=QQUXFYAWXPMDOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122259 SCANS=19824 60.543129 2938.0 66.961449 2866.0 75.176247 2482.0 78.918663 1702497.0 80.602661 2388.0 82.406128 3520.0 92.382584 2790.0 104.292938 4343.0 154.997147 2545.0 171.041306 2622.0 183.012527 4746.0 209.80983 6061.0 210.905426 15261.0 215.061127 46658.0 215.079498 3218.0 217.07637 4171.0 219.055618 2968.0 233.073395 4358.0 245.072815 23654.0 249.067001 11133.0 256.910187 3749.0 281.992279 33062.0 294.987518 314294.0 297.003754 52460.0 309.97641 24333.0 322.981171 3721.0 323.990692 3102.0 324.99826 1811616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122260 PEPMASS=327.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kenpaullone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1 INCHI=InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20) INCHIAUX=QQUXFYAWXPMDOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122260 SCANS=19825 57.045029 2981.0 57.08849 3036.0 63.029881 3455.0 92.36084 4726.0 92.969833 3226.0 93.344147 3107.0 98.977333 3724.0 98.984222 65915.0 118.44072 2891.0 130.064865 14342.0 143.694168 3298.0 157.557373 2904.0 159.560226 3289.0 174.991806 7381.0 193.088135 5955.0 203.072998 61088.0 204.080505 115000.0 218.083694 32490.0 219.091537 3046040.0 220.099289 438262.0 220.124664 5916.0 229.075851 186937.0 230.083542 354144.0 231.067825 32722.0 231.090469 5465.0 232.075226 5081.0 235.061676 4779.0 247.086319 2211507.0 248.094086 2286250.0 262.072693 20127.0 281.990784 86138.0 283.993347 32706.0 297.00177 132947.0 298.007111 6637.0 299.017731 335518.0 309.001648 207484.0 326.001648 3546.0 327.012268 1546333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122261 PEPMASS=360.975 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kenpaullone CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1 INCHI=InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20) INCHIAUX=QQUXFYAWXPMDOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122261 SCANS=19826 50.900761 2045.0 68.667473 2188.0 69.146759 1992.0 78.040459 2541.0 78.918701 46456.0 109.783203 2272.0 149.541855 2365.0 154.932953 2209.0 157.983902 2402.0 215.228012 2715.0 235.807938 2471.0 288.979126 2911.0 294.987854 14643.0 297.001526 2917.0 324.998169 176658.0 363.295197 2329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122262 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=baicalein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122262 SCANS=19827 56.069881 10879.0 65.002907 2032129.0 65.475121 10883.0 67.018593 281229.0 68.997833 231449.0 77.003151 54643.0 79.0187 142196.0 83.013412 14105.0 92.998138 47039.0 95.01387 789678.0 96.993111 190419.0 99.008698 12269.0 101.039597 215089.0 104.290802 13031.0 104.99884 13289.0 108.993011 146408.0 110.00116 45760.0 111.008812 369560.0 115.055443 72263.0 117.034607 119791.0 119.050056 22634.0 120.992523 25228.0 123.00882 857178.0 124.988113 122644.0 127.05542 179827.0 129.034256 20199.0 129.071198 55783.0 130.043198 14024.0 131.049988 20954.0 135.574875 13294.0 136.21051 12676.0 136.988068 2958468.0 139.003723 2189406.0 139.055664 132735.0 141.035461 19633.0 141.07106 1391274.0 143.050247 762354.0 145.029526 416525.0 145.06575 186050.0 148.016174 12027.0 149.996109 130351.0 151.00296 13109.0 151.055267 593486.0 152.063034 69395.0 153.071426 128974.0 154.04245 24471.0 155.050232 268999.0 157.065704 351870.0 158.739639 12998.0 163.055481 16340.0 164.010803 14591.0 164.983002 334189.0 166.998642 1004978.0 167.050217 1265968.0 168.058502 19411.0 169.065964 3023074.0 171.045258 1733694.0 171.080963 227171.0 172.053314 15587.0 172.887207 16268.0 173.061218 277327.0 177.991425 84434.0 179.050415 350097.0 180.058289 76190.0 181.066208 179408.0 182.037003 64204.0 183.044907 171345.0 184.052399 50544.0 185.060699 561721.0 187.076019 90359.0 192.006454 122462.0 195.045197 2346004.0 196.053177 218190.0 197.060852 2418968.0 198.032272 30189.0 199.040192 439345.0 200.047516 16580.0 201.056091 121646.0 207.045059 286797.0 208.729843 50968.0 210.031967 19008.0 211.020798 13260.0 211.040009 110743.0 212.047684 65775.0 213.055862 1402757.0 222.031601 143125.0 223.040161 3336964.0 224.047806 359591.0 225.055756 752566.0 226.027771 52705.0 227.034821 77942.0 239.035568 125885.0 240.042603 227706.0 241.050705 2895708.0 251.03511 1544046.0 251.058746 17056.0 252.041458 101964.0 255.032715 16653.0 267.02948 20977.0 267.892822 22351.0 268.038483 216866.0 268.140045 14055.0 269.045685 39542584.0 270.205566 23128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122263 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=baicalein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122263 SCANS=19828 53.039108 3872.0 54.626122 2890.0 55.018291 4684.0 68.997414 11811.0 70.801041 2619.0 73.953346 2392.0 79.908478 2500.0 83.013023 3932.0 84.959717 6552.0 91.054482 2513.0 92.379333 3208.0 95.012756 65872.0 98.294403 2687.0 103.054108 187825.0 104.288017 3569.0 105.033333 77298.0 118.658119 2674.0 123.007553 615331.0 129.033203 11423.0 129.06958 3039.0 131.049103 3983.0 141.018112 92793.0 141.069778 26728.0 143.63118 2713.0 148.725922 2582.0 151.002335 24634.0 153.032562 4052.0 155.047989 2817.0 169.012985 174050.0 169.063965 12681.0 179.049103 11243.0 197.058487 24641.0 207.043365 13028.0 211.036987 3429.0 215.068161 4211.0 225.054062 91931.0 229.049469 37932.0 253.049149 238362.0 260.932098 3686.0 263.673096 3040.0 270.050659 11547.0 271.059631 3457127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122264 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=baicalein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122264 SCANS=19829 60.168251 2183.0 65.002747 12490.0 73.953323 2523.0 75.835419 2090.0 112.295036 2420.0 113.612793 1965.0 119.388817 2316.0 123.008698 3438.0 136.210556 2572.0 136.988007 12664.0 139.003952 9134.0 141.070602 8621.0 146.537247 2329.0 167.050049 4425.0 169.065994 11890.0 171.04512 5129.0 172.885986 4960.0 195.044449 8702.0 197.060287 8331.0 198.978043 2289.0 200.881454 9006.0 213.05542 2749.0 223.039444 16312.0 225.056351 3431.0 241.051132 10193.0 251.035004 4614.0 256.242249 2726.0 269.045563 176891.0 286.703033 2660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122265 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=baicalein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12 INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122265 SCANS=19830 52.648472 2482.0 53.039021 2742.0 56.965149 12212.0 58.325089 3639.0 68.997269 13580.0 84.273651 2722.0 87.311371 2343.0 91.376221 2659.0 92.375137 2966.0 95.012833 65870.0 103.054176 154557.0 105.033386 70668.0 115.054031 11299.0 121.629936 2689.0 123.007584 515444.0 129.033173 11122.0 131.048111 2822.0 141.018082 98462.0 141.069778 23871.0 151.002884 17782.0 153.033264 2899.0 155.048248 4817.0 160.003754 3939.0 169.013016 149286.0 169.064926 11491.0 179.048386 10625.0 197.059235 18874.0 207.045151 6433.0 225.05571 74450.0 229.049606 37040.0 243.053131 4819.0 247.892548 4022.0 253.049225 221088.0 270.051819 10881.0 271.059723 3224582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122266 PEPMASS=277.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylpyrazolyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC INCHI=InChI=1S/C14H16N2O4/c1-9-5-6-16(15-9)14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3 INCHIAUX=OYKZCMONWDBMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122266 SCANS=19831 53.039101 37769.0 64.524971 2209.0 65.038727 18536.0 66.0467 3319.0 66.273903 2148.0 67.054787 4070.0 68.997551 2550.0 71.049393 4497.0 73.958504 2646.0 78.04657 2997.0 79.054497 86423.0 81.03376 78208.0 81.070152 37785.0 83.049477 3120.0 84.959747 16705.0 91.054199 3784.0 93.033737 3180.0 94.041237 13316.0 95.049271 22678.0 96.057022 47797.0 99.415443 2544.0 102.970016 2747.0 107.049454 3916.0 108.056839 14582.0 109.028412 10670.0 109.064857 59543.0 111.080406 13023.0 113.023201 6136.0 113.059433 12875.0 121.028549 12126.0 122.036324 54708.0 123.045258 3140.0 124.051949 92026.0 127.050468 3662.0 128.046875 15098.0 136.217926 2508.0 137.023392 27270.0 139.075272 113675.0 139.087677 4039.0 141.018295 13547.0 143.071945 16150.0 145.232132 2635.0 151.038559 24865.0 152.046829 184569.0 156.041855 26688.0 164.02681 2654.0 169.076111 15309.0 170.083984 14504.0 178.041977 40108.0 184.036728 11608.0 185.080811 10601.0 188.02594 21194.0 195.065231 1082892.0 196.066513 4679.0 203.036667 5620.0 205.052643 83206.0 205.072601 4576.0 213.065872 4209.0 223.130524 2376.0 231.031784 13447.0 233.083557 2811.0 249.04245 40175.0 277.0737 87380.0 277.102264 3087.0 277.142975 3978.0 277.174255 4094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122267 PEPMASS=299.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methylpyrazolyl 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC INCHI=InChI=1S/C14H16N2O4/c1-9-5-6-16(15-9)14(17)10-7-11(18-2)13(20-4)12(8-10)19-3/h5-8H,1-4H3 INCHIAUX=OYKZCMONWDBMLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122267 SCANS=19832 52.920139 2342.0 55.934681 3427.0 66.622253 2201.0 66.668388 2292.0 70.49585 2266.0 72.937424 3840.0 75.488007 2101.0 82.409821 2402.0 84.960121 2770.0 90.947792 2451.0 94.645981 2238.0 113.963791 9014.0 118.672882 2899.0 119.292603 2113.0 136.228577 3136.0 188.477997 2215.0 252.621323 2236.0 261.700897 2250.0 292.31662 2366.0 299.099945 555593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122268 PEPMASS=191.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1OC INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ INCHIAUX=HJBWJAPEBGSQPR-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122268 SCANS=19833 51.02356 3341.0 52.548382 2817.0 53.002682 7221.0 53.039028 14249.0 55.018311 13818.0 56.965179 3761.0 57.033939 4883.0 61.011181 4018.0 65.039017 17475.0 66.046783 36660.0 67.054604 6699.0 71.94043 3295.0 72.937508 15119.0 77.039162 16829.0 78.046738 28375.0 79.054482 335775.0 81.033707 19903.0 84.959961 5613.0 85.0289 4868.0 86.233047 3268.0 89.038589 41508.0 90.046478 29309.0 91.054329 434383.0 92.025558 5870.0 92.062157 132032.0 92.355698 3324.0 94.041382 15327.0 95.049263 36707.0 102.046356 84898.0 103.054169 515012.0 104.06205 15756.0 105.033463 241823.0 105.069847 332572.0 105.962769 5718.0 106.04113 7336.0 107.049011 48204.0 109.028374 15104.0 109.064568 4610.0 113.963417 22904.0 115.0541 33884.0 117.033447 47361.0 117.069359 5320.0 118.041237 243355.0 118.625526 3239.0 119.049133 754899.0 120.056923 387483.0 121.064919 15887.0 123.044502 5167.0 124.052544 5444.0 130.041183 42132.0 131.049347 71730.0 131.974121 6928.0 132.056961 976886.0 133.028351 622130.0 133.064758 240734.0 134.035675 5061.0 135.04425 5936.0 135.080154 49700.0 137.059708 6571.0 145.028046 17238.0 145.467819 6119.0 146.036118 77432.0 147.033493 7364.0 147.043976 333858.0 148.051819 1770770.0 148.976944 5671.0 149.95491 14118.0 151.039001 19334.0 152.046783 33400.0 154.025833 4957.0 158.035934 4781.0 159.043503 5962.0 160.051804 350883.0 161.022751 5862.0 161.059494 46402.0 162.067474 7314.0 163.075302 2769081.0 163.61676 3898.0 167.963455 4626.0 175.038834 12415.0 176.046707 326026.0 183.398819 3262.0 186.598602 3627.0 190.386765 5251.0 191.07016 4502887.0 191.756882 4302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122269 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1OC INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ INCHIAUX=HJBWJAPEBGSQPR-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122269 SCANS=19834 51.023609 5212.0 55.01844 7288.0 57.034039 7661.0 61.011189 3899.0 64.902893 3105.0 65.038963 8313.0 66.046761 21142.0 67.054733 6775.0 71.929527 6087.0 77.039009 13617.0 78.046638 17819.0 79.021606 24070.0 79.054459 280596.0 81.033707 7526.0 84.959953 4885.0 86.935516 2957.0 88.329491 3358.0 88.396042 3693.0 89.038483 29252.0 90.046356 7677.0 90.947777 13696.0 91.054283 263142.0 92.056717 3852.0 92.062309 84905.0 92.356377 4681.0 92.376892 3097.0 93.070251 6338.0 94.041519 7985.0 95.049332 25535.0 102.046402 52060.0 103.054123 508098.0 104.062241 8337.0 105.033417 178305.0 105.069817 392780.0 106.041023 6382.0 107.049072 56823.0 108.056793 14452.0 109.028717 5843.0 109.064667 14421.0 111.244476 3588.0 115.054047 33243.0 116.062286 3676.0 116.909019 16400.0 117.03334 32839.0 117.069847 5166.0 118.041161 162401.0 119.049057 541433.0 120.056923 334647.0 121.064583 19327.0 123.043892 15041.0 124.051971 26498.0 130.041351 38217.0 131.049026 65718.0 132.056915 804595.0 133.028305 436265.0 133.037949 7561.0 133.064667 327494.0 134.072937 6737.0 134.194077 3681.0 134.91951 56424.0 135.043808 14953.0 135.080383 84894.0 137.05954 18100.0 139.0755 78602.0 145.028076 13917.0 146.036163 93900.0 147.043961 314769.0 148.051773 2031589.0 149.058777 13907.0 151.038361 12901.0 152.046875 14878.0 152.93045 23996.0 157.937973 4247.0 158.03627 5881.0 159.043228 13494.0 160.051773 429037.0 161.022812 13572.0 161.059753 66578.0 162.06781 5371.0 163.075241 3941490.0 164.083008 5134.0 165.054886 6699.0 165.091324 5452.0 167.070206 32236.0 167.954163 25459.0 168.924652 4197.0 173.059097 4389.0 174.984558 5961.0 175.038544 15034.0 175.984207 5912.0 176.046631 524469.0 184.968475 4237.0 185.927872 34139.0 185.964294 68630.0 186.935455 7642.0 190.388794 4324.0 191.070084 8693972.0 191.7556 4651.0 194.054672 4548.0 203.938156 105875.0 208.943909 20136.0 208.982269 4405.0 209.079849 93168.0 226.953552 32985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122270 PEPMASS=207.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1OC INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ INCHIAUX=HJBWJAPEBGSQPR-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122270 SCANS=19835 67.197594 2193.0 71.570129 1790.0 75.002892 8234.0 82.394562 2834.0 93.034279 3401.0 97.489273 1953.0 103.05497 3789.0 104.280632 3049.0 105.070847 14175.0 108.908577 2422.0 115.055008 7760.0 118.647743 2464.0 118.993027 25027.0 119.050087 46926.0 121.030403 2145.0 129.565155 2270.0 131.050201 39409.0 133.066086 47109.0 136.202103 2173.0 147.044907 24170.0 149.061264 11192.0 157.962967 3181.0 158.951004 2349.0 160.549347 2182.0 160.947617 2448.0 162.983002 26689.0 185.386475 2786.0 191.596878 2210.0 206.972015 4618.0 207.066467 107982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122271 PEPMASS=415.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-DIMETHOXYCINNAMIC ACID CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1OC INCHI=InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+ INCHIAUX=HJBWJAPEBGSQPR-GQCTYLIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122271 SCANS=19836 56.178398 2453.0 65.299744 2211.0 73.953568 2951.0 80.350906 2337.0 82.395432 2486.0 82.400528 2683.0 92.375954 3354.0 105.382233 2198.0 120.962029 3667.0 123.00872 9637.0 133.029694 5778.0 134.037186 19353.0 147.04541 10138.0 149.061081 9538.0 193.418274 2299.0 207.06662 4769.0 267.066193 17658.0 278.915131 5312.0 282.090363 21217.0 297.113251 12542.0 311.128815 3905.0 346.879669 4105.0 371.149384 42088.0 386.875549 2393.0 415.139862 79890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122272 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-10(2)12(9)19-11(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=KASBKUKPMQLDKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122272 SCANS=19837 57.045181 13926.0 58.995399 6294.0 79.054207 4266.0 81.044662 3982.0 82.039864 3459.0 84.985786 23020.0 86.006142 4673.0 91.054283 19722.0 92.380463 3547.0 104.279793 4005.0 105.069687 42031.0 106.039886 4990.0 107.023819 15304.0 107.085411 68166.0 108.055412 19913.0 110.035019 5732.0 111.042557 6474.0 115.054199 6720.0 117.057472 4396.0 117.069763 28675.0 118.065086 4088.0 119.072647 25079.0 119.085457 20927.0 120.080833 66624.0 121.064659 4912.0 121.08831 22422.0 122.096031 4994.0 124.05027 18904.0 125.016632 7784.0 126.012016 6092.0 130.055038 5004.0 130.06485 39533.0 132.080688 92429.0 133.050949 15809.0 134.034988 6389.0 134.096344 289598.0 137.045715 109897.0 139.991348 57284.0 140.027771 7583.0 144.080734 227406.0 145.088547 113526.0 147.067734 81555.0 149.045609 168694.0 149.059128 4770.0 150.011002 5141.0 150.053528 224928.0 150.995895 52865.0 151.061371 499636.0 152.027176 16487.0 153.022583 19059.0 154.007233 6585.0 160.075638 73712.0 161.045578 34144.0 162.053513 114310.0 162.09082 15449.0 163.061279 189584.0 168.022476 121560.0 170.038589 17402.0 176.052872 4015.0 177.02298 22264.0 179.054031 10325.0 181.017715 1315538.0 182.02504 6357.0 183.033096 34494.0 186.032196 23414.0 195.033432 4089100.0 209.197739 7326.0 213.043396 34507.0 222.044434 14063.0 223.028214 4424160.0 236.060699 30336.0 311.082336 4388.0 326.106812 89252.0 344.117004 339622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122273 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-10(2)12(9)19-11(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=KASBKUKPMQLDKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122273 SCANS=19838 57.97298 2188.0 57.975281 35594.0 60.974918 5417.0 61.966839 2854.0 65.013893 12009.0 65.998047 15085.0 79.029892 101853.0 81.804977 3100.0 92.025284 5785.0 106.040947 43861.0 122.036049 6131.0 122.989388 2619.0 124.051613 5742.0 125.017357 3727.0 131.980835 3012.0 134.023178 74873.0 135.030502 4102.0 138.012878 69402.0 145.076706 6203.0 147.031219 28535.0 149.046616 794597.0 152.028473 14671.0 158.060638 10580.0 160.038132 2763.0 162.054611 4716.0 165.041397 73033.0 169.599106 3154.0 179.003036 219581.0 180.01088 1103023.0 181.018661 607430.0 192.048477 112343.0 193.018265 31507.0 193.035599 3426.0 195.034286 72393.0 221.013214 90063.0 256.545135 2871.0 268.120209 113678.0 299.095856 12043.0 342.102753 420062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122274 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-10(2)12(9)19-11(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=KASBKUKPMQLDKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122274 SCANS=19839 60.701099 2218.0 63.08226 3148.0 66.741707 2411.0 85.537239 2602.0 92.377121 3039.0 104.284897 3167.0 141.756897 2520.0 173.044006 10224.0 204.007767 58369.0 213.03981 4587.0 216.045105 4267.0 245.010178 16014.0 269.708008 3379.0 366.099182 2685025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122275 PEPMASS=685.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C16H17N5O2S/c1-9-5-4-6-10(2)12(9)19-11(22)7-24-16-20-13-14(21(16)3)17-8-18-15(13)23/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=KASBKUKPMQLDKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122275 SCANS=19840 54.63195 2951.0 66.03244 2610.0 73.961319 4016.0 79.029846 3309.0 92.387337 3420.0 107.866928 2926.0 149.046219 25334.0 179.003891 3656.0 180.010727 39617.0 181.017899 23464.0 342.102417 53219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122276 PEPMASS=407.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyr an-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2oc(CO)cc(=O)c2O1 INCHI=InChI=1S/C22H18N2O6/c23-21-18(22(27)28-12-13-5-2-1-3-6-13)17(14-7-4-8-24-10-14)20-19(30-21)16(26)9-15(11-25)29-20/h1-10,17,25H,11-12,23H2 INCHIAUX=LQXYZBQQOSACNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122276 SCANS=19841 55.018429 62435.0 65.039001 207966.0 66.738113 13619.0 67.018242 1001409.0 68.997414 18972.0 69.033943 24643.0 78.034264 72252.0 79.041946 20517.0 80.049789 399597.0 83.012978 93496.0 85.02861 64845.0 86.12989 14537.0 91.054398 4421600.0 92.049667 259766.0 93.057457 249134.0 95.012962 57922.0 96.044449 87959.0 97.028557 253613.0 98.439407 12433.0 101.023239 111099.0 104.049423 1158217.0 106.028748 439924.0 106.065163 22513.0 108.044273 86391.0 111.031502 135243.0 114.034286 15079.0 115.054466 20388.0 116.049393 32298.0 117.057823 28406.0 118.064842 28962.0 120.044327 1848818.0 122.02375 73433.0 124.01516 31568.0 125.023117 132099.0 129.044754 117914.0 130.029099 34440.0 130.054489 25377.0 130.065186 284108.0 131.049301 48016.0 131.060455 116274.0 132.044403 1647926.0 133.052582 16634.0 134.048691 18568.0 134.060135 78908.0 134.069977 14519.0 135.671738 18260.0 141.0448 148401.0 142.0522 86954.0 142.065033 194443.0 143.035202 18536.0 143.060272 300984.0 144.044754 86805.0 144.067993 21604.0 145.075531 15163.0 146.059982 105498.0 147.055069 67671.0 148.039078 199472.0 148.075668 96907.0 149.046906 29633.0 154.064957 146012.0 155.06015 156485.0 156.031128 19978.0 156.044495 33880.0 156.067902 22129.0 157.039642 803149.0 157.050903 29614.0 157.076019 22942.0 158.023575 104489.0 158.047012 155448.0 158.060211 330917.0 159.055313 905458.0 160.039474 60276.0 160.075836 21291.0 167.060333 25103.0 168.028732 15319.0 168.04425 25503.0 168.068176 74724.0 169.039581 691245.0 169.075821 646863.0 170.023575 216384.0 170.046188 36745.0 170.060089 599008.0 171.055222 669348.0 171.071976 21443.0 172.039719 46124.0 173.07045 21741.0 174.055115 92621.0 175.049286 214756.0 175.061707 24870.0 176.034134 24680.0 176.070358 243161.0 179.060303 301735.0 180.044067 28620.0 181.039001 82196.0 181.076157 148273.0 182.06041 108118.0 183.055435 256659.0 184.039551 20572.0 184.062851 57281.0 185.034439 2599435.0 185.070343 151154.0 186.055405 668852.0 187.049835 1532033.0 195.05452 103986.0 196.040085 34058.0 196.062653 31359.0 197.035324 739715.0 197.070724 2407274.0 198.055359 360765.0 198.07637 21544.0 199.049973 487283.0 199.083176 14077.0 200.034134 72250.0 200.058029 98503.0 201.065689 29186.0 202.050446 113429.0 203.057571 291035.0 204.06546 3657744.0 207.055298 269704.0 208.040421 14608.0 208.0634 66573.0 209.049149 20243.0 209.070663 91847.0 210.054688 31134.0 211.049942 200146.0 212.056793 101215.0 213.029129 83375.0 213.065582 921565.0 214.049454 85424.0 215.044312 160277.0 215.080811 23669.0 216.06636 141702.0 216.555374 13334.0 217.06102 25337.0 223.049988 74536.0 224.058228 97365.0 225.065659 1581140.0 226.050308 188360.0 226.072998 23329.0 227.081741 26758.0 228.066605 20833.0 231.051743 61324.0 232.060242 14777402.0 233.068359 174825.0 235.049683 136778.0 236.033066 15059.0 236.057999 18070.0 237.065536 59447.0 239.045807 19104.0 241.060547 121225.0 242.067871 152964.0 243.04567 24054.0 243.076096 327096.0 244.060547 182652.0 252.05217 175256.0 253.060471 3109097.0 254.044357 341517.0 254.070587 28350.0 255.076279 59458.0 256.060608 25043.0 269.055145 89913.0 270.062897 145601.0 271.071045 537292.0 272.053558 65404.0 272.080109 56927.0 281.05545 923837.0 282.038452 99071.0 282.068024 21094.0 284.088989 26401.0 298.058319 136938.0 299.065857 8754070.0 300.05127 18872.0 316.069122 55673.0 317.076752 127182.0 328.081787 20235.0 407.123199 24894646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122277 PEPMASS=405.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenylmethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyr an-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2oc(CO)cc(=O)c2O1 INCHI=InChI=1S/C22H18N2O6/c23-21-18(22(27)28-12-13-5-2-1-3-6-13)17(14-7-4-8-24-10-14)20-19(30-21)16(26)9-15(11-25)29-20/h1-10,17,25H,11-12,23H2 INCHIAUX=LQXYZBQQOSACNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122277 SCANS=19842 56.637772 2187.0 59.148769 2483.0 65.998199 1031992.0 73.95919 2581.0 133.678589 2474.0 141.019699 26000.0 172.885864 3308.0 174.05632 571705.0 181.928772 2340.0 200.880539 5196.0 235.935471 2545.0 297.052643 9730.0 391.301575 2708.0 406.358032 2434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122278 PEPMASS=451.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenylmethyl 2-amino-6-(hydroxymethyl)-8-oxo-4-(3-pyridyl)-4H-pyrano[3,2-b]pyr an-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)c2oc(CO)cc(=O)c2O1 INCHI=InChI=1S/C22H18N2O6/c23-21-18(22(27)28-12-13-5-2-1-3-6-13)17(14-7-4-8-24-10-14)20-19(30-21)16(26)9-15(11-25)29-20/h1-10,17,25H,11-12,23H2 INCHIAUX=LQXYZBQQOSACNR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122278 SCANS=19843 65.998253 13238.0 68.706284 2346.0 104.295097 2588.0 152.34642 2543.0 174.055695 9958.0 185.414978 3753.0 205.780518 2639.0 216.189331 2572.0 269.173981 2375.0 279.264709 2236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122279 PEPMASS=241.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 INCHIAUX=ZLHVIYHWWQYJID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122279 SCANS=19844 55.01836 12757.0 56.965321 4443.0 65.035118 7014.0 65.038986 190931.0 66.726196 3193.0 82.377121 3741.0 84.959953 947320.0 91.054382 112068.0 93.033569 121857.0 95.049217 225208.0 98.036293 19427.0 102.970222 97164.0 107.049004 22829.0 111.043854 60730.0 119.049187 475690.0 120.685257 3511.0 121.028442 4883907.0 121.373543 4325.0 123.043983 73032.0 125.986282 15859.0 134.978821 20316.0 139.039154 68350.0 147.044052 1366302.0 152.061722 34481.0 152.989334 11550.0 153.069992 13388.0 162.973587 209957.0 163.502716 3912.0 165.069839 20850.0 166.077347 7261.0 167.085632 102552.0 176.062729 13996.0 177.069824 83257.0 178.077911 4025.0 180.984207 496386.0 181.064209 29591.0 185.097046 4196.0 194.072586 6620.0 195.08049 543012.0 197.060852 12817.0 198.066925 25634.0 198.994522 57879.0 199.075455 16514.0 203.004883 3417.0 204.000336 51490.0 213.090927 18886.0 223.075287 251843.0 226.062408 386488.0 241.085815 3375733.0 367.999329 3592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122280 PEPMASS=239.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4'-Hydroxyflavanone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2ccccc21 INCHI=InChI=1S/C15H12O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-8,15-16H,9H2 INCHIAUX=ZLHVIYHWWQYJID-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122280 SCANS=19845 65.211647 2263.0 66.732628 2946.0 88.559776 2438.0 91.480202 2248.0 93.034698 14204.0 102.956841 31165.0 103.748207 2190.0 105.248947 2424.0 119.050209 1893070.0 141.110123 2730.0 149.404541 2215.0 162.743103 2527.0 164.629318 2742.0 181.896606 3120.0 183.912582 2949.0 186.422211 2282.0 195.081177 32484.0 210.903931 3546.0 211.045563 4268.0 238.86969 4240.0 239.071365 493665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122281 PEPMASS=496.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-15-24(27(32)35-11-10-33-2)25(17-6-9-21(30)23(14-17)34-3)26-20(29-15)12-18(13-22(26)31)16-4-7-19(28)8-5-16/h4-9,14,18,25,29-30H,10-13H2,1-3H3 INCHIAUX=SVEPZXBGWWNPEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122281 SCANS=19846 65.003014 10150.0 82.414963 2997.0 91.01889 31999.0 95.013733 14298.0 105.516243 3296.0 108.021744 31449.0 109.029312 3834.0 111.008873 25895.0 114.805 2650.0 118.680763 2851.0 120.596527 2674.0 123.008873 17300.0 123.045097 5553.0 124.016586 37636.0 139.003845 4582.0 144.045959 3059.0 146.024612 3811.0 147.032532 4550.0 149.048492 14891.0 158.061188 10508.0 181.037949 15901.0 208.098038 15080.0 211.064575 11465.0 212.072739 3512.0 236.012558 2619.0 239.059097 18546.0 252.060867 3415.0 254.037567 36239.0 259.042114 2905.0 260.09259 31591.0 268.053406 31163.0 270.069702 48523.0 272.051453 3485.0 284.046448 4758.0 291.882965 5138.0 296.046722 3293.0 298.026886 3776.0 314.10434 22253.0 328.085693 4553.0 357.077179 3986.0 359.075531 3692.0 360.07663 9977.0 362.061218 5631.0 372.101288 17050.0 376.074677 43476.0 378.090698 117845.0 387.065399 3007.0 388.077118 10440.0 390.055359 17703.0 404.070618 44899.0 420.098022 3244.0 496.153992 813870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122282 PEPMASS=498.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-15-24(27(32)35-11-10-33-2)25(17-6-9-21(30)23(14-17)34-3)26-20(29-15)12-18(13-22(26)31)16-4-7-19(28)8-5-16/h4-9,14,18,25,29-30H,10-13H2,1-3H3 INCHIAUX=SVEPZXBGWWNPEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122282 SCANS=19847 69.466957 2920.0 73.947197 3457.0 80.327637 3143.0 81.033661 3374.0 82.391357 3464.0 92.975693 2487.0 94.065224 3268.0 100.519341 2766.0 104.274094 3321.0 114.014778 3042.0 122.060158 78966.0 122.069633 5620.0 125.015251 3392.0 126.5513 3434.0 132.04512 10197.0 132.080353 6272.0 149.047424 4588.0 150.054962 396300.0 158.06015 7070.0 160.039307 34949.0 164.071198 7005.0 176.070465 21505.0 178.049896 906290.0 180.433121 2818.0 186.055145 14870.0 190.074722 3190.0 191.058533 5894.0 192.065506 17544.0 204.065308 68166.0 204.085876 3868.0 205.942001 3148.0 208.240158 2572.0 241.071808 5237.0 270.068146 31502.0 274.0625 4230.0 298.062744 53890.0 316.073151 755648.0 330.088745 12692.0 374.11499 1099788.0 390.089874 11971.0 406.080444 3668.0 422.112396 22438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122283 PEPMASS=520.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-15-24(27(32)35-11-10-33-2)25(17-6-9-21(30)23(14-17)34-3)26-20(29-15)12-18(13-22(26)31)16-4-7-19(28)8-5-16/h4-9,14,18,25,29-30H,10-13H2,1-3H3 INCHIAUX=SVEPZXBGWWNPEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122283 SCANS=19848 53.920448 3115.0 73.304657 3306.0 78.757767 2775.0 92.368347 3017.0 118.639442 3426.0 142.193146 3062.0 143.518982 2801.0 242.80658 3637.0 520.149475 3890946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122284 PEPMASS=542.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H28ClNO6/c1-15-24(27(32)35-11-10-33-2)25(17-6-9-21(30)23(14-17)34-3)26-20(29-15)12-18(13-22(26)31)16-4-7-19(28)8-5-16/h4-9,14,18,25,29-30H,10-13H2,1-3H3 INCHIAUX=SVEPZXBGWWNPEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122284 SCANS=19849 55.3018 2263.0 79.161461 2782.0 84.915627 2825.0 115.567879 2625.0 123.448837 2755.0 146.733292 2441.0 207.888611 13864.0 223.931244 2463.0 277.120514 2557.0 303.221344 3471.0 348.644318 2973.0 378.087952 3152.0 379.902496 2596.0 392.363922 3006.0 496.153412 32669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122285 PEPMASS=453.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="heptyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCOC(=O)C1=C(C)N=C(O)NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C20H27BrN2O5/c1-4-5-6-7-8-9-28-19(25)16-12(2)22-20(26)23-17(16)13-10-14(21)18(24)15(11-13)27-3/h10-11,17,24H,4-9H2,1-3H3,(H2,22,23,26) INCHIAUX=VBNVTPVWGQZFMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122285 SCANS=19850 65.99807 19380.0 68.995064 5559.0 73.963837 2901.0 78.918587 1484621.0 80.916519 3583.0 82.029533 60718.0 82.410637 3049.0 92.391243 3922.0 110.378098 3144.0 112.985527 378157.0 116.050308 23448.0 132.962753 2909.0 136.231964 4358.0 144.045532 45869.0 157.997513 3761.0 160.039337 4564.0 161.011246 5589.0 162.056396 4417.0 172.040375 34733.0 180.972824 78398.0 185.70343 3206.0 188.035278 89567.0 190.050888 39340.0 208.426895 7928.0 216.030746 14500.0 223.936203 5596.0 230.965759 4023.0 235.971786 13127.0 237.928085 3554.0 237.951721 29095.0 239.930176 5640.0 248.960327 143273.0 248.988876 5427.0 250.959778 3715.0 251.139969 13028.0 251.966782 15147.0 252.974274 27761.0 267.997864 28944.0 278.988831 3426.0 279.961334 29520.0 294.947754 4791.0 295.95697 43391.0 304.155334 37702.0 316.947266 25285.0 316.985199 3895.0 318.866089 3617.0 378.070953 368590.0 380.050537 275118.0 380.108093 4204.0 394.065796 1378547.0 395.071869 32805.0 410.09726 1947994.0 453.102997 442160.0 467.236877 3020.0 540.419983 3327.0 636.291504 4063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122286 PEPMASS=391.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(5-fluoro-2-methylindol-3-yl)ethyl][(2-methoxy-4,5-dimethylphenyl)sulfonyl] amine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)c(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(F)cc12 INCHI=InChI=1S/C20H23FN2O3S/c1-12-9-19(26-4)20(10-13(12)2)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)11-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3 INCHIAUX=WKUKIACTZOYWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122286 SCANS=19851 58.48135 2678.0 72.284462 3415.0 75.209923 3102.0 82.435493 2738.0 92.416161 3248.0 109.044487 14113.0 113.251167 3424.0 128.06192 5098.0 129.069916 61913.0 133.044601 12616.0 135.047821 33072.0 135.060181 22894.0 145.944214 3008.0 147.061188 2857.0 148.05571 61849.0 149.023285 15928.0 149.063812 6277.0 149.076019 29408.0 156.080811 67855.0 158.040833 3508.0 159.060623 27033.0 160.056061 3365.0 161.063538 813516.0 162.071121 36142.0 163.074829 23901.0 174.071671 11316.0 175.078979 21102.0 175.48053 3670.0 176.087067 4805532.0 176.697739 3925.0 209.204697 8395.0 298.741394 3370.0 391.146271 3471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122287 PEPMASS=413.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(5-fluoro-2-methylindol-3-yl)ethyl][(2-methoxy-4,5-dimethylphenyl)sulfonyl] amine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)c(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(F)cc12 INCHI=InChI=1S/C20H23FN2O3S/c1-12-9-19(26-4)20(10-13(12)2)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)11-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3 INCHIAUX=WKUKIACTZOYWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122287 SCANS=19852 58.609669 2522.0 67.262032 2862.0 82.436447 2705.0 92.419502 2888.0 95.189919 2444.0 104.332672 3055.0 130.282898 2657.0 176.086853 17448.0 238.050461 10849.0 243.098938 2959.0 360.447632 2944.0 413.130341 2583964.0 454.160736 5066.0 482.843506 3916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122288 PEPMASS=389.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[2-(5-fluoro-2-methylindol-3-yl)ethyl][(2-methoxy-4,5-dimethylphenyl)sulfonyl] amine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)c(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(F)cc12 INCHI=InChI=1S/C20H23FN2O3S/c1-12-9-19(26-4)20(10-13(12)2)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)11-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3 INCHIAUX=WKUKIACTZOYWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122288 SCANS=19853 60.191761 2729.0 61.970268 36726.0 62.6908 2872.0 62.90416 3368.0 63.96209 46476.0 63.97538 2931.0 77.965401 316065.0 78.973129 75453.0 79.981071 226385.0 80.964996 20064.0 82.450111 3125.0 91.321037 3040.0 92.43457 3416.0 92.995789 5272.0 93.96051 148752.0 103.000618 3010.0 104.349091 3949.0 120.082008 73165.0 121.065727 11964.0 134.061386 3569.0 135.069061 1592009.0 136.052795 24179.0 138.890961 3308.0 141.020599 2922.0 160.427826 2989.0 182.028137 195856.0 184.043915 62438.0 199.030579 16088.0 204.988983 3283.0 214.054474 3723335.0 216.989349 3746.0 254.98613 4203.0 304.982574 12998.0 356.348694 3145.0 389.134186 925846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122289 PEPMASS=435.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[2-(5-fluoro-2-methylindol-3-yl)ethyl][(2-methoxy-4,5-dimethylphenyl)sulfonyl] amine CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)c(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(F)cc12 INCHI=InChI=1S/C20H23FN2O3S/c1-12-9-19(26-4)20(10-13(12)2)27(24,25)22-8-7-16-14(3)23-18-6-5-15(21)11-17(16)18/h5-6,9-11,22-23H,7-8H2,1-4H3 INCHIAUX=WKUKIACTZOYWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122289 SCANS=19854 50.496052 3347.0 61.970249 10586.0 63.962151 6363.0 77.96019 3083.0 77.96537 81844.0 78.973152 12393.0 79.981033 58927.0 80.964943 2681.0 93.960632 33690.0 104.349716 2889.0 119.723862 2991.0 120.082153 20433.0 120.813812 2919.0 135.069046 509931.0 136.053253 5098.0 157.543747 2498.0 182.028412 70308.0 184.043625 23860.0 211.711304 4252.0 214.054504 1490587.0 389.134308 830120.0 434.983429 3102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122290 PEPMASS=449.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=strophanthidin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-HZXDTFASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122290 SCANS=19855 51.781311 2597.0 53.083649 2494.0 56.876011 2283.0 57.034149 9419.0 63.28904 2226.0 63.42828 2103.0 66.746872 2397.0 73.957764 2336.0 82.40313 2451.0 83.049927 3126.0 83.610718 2735.0 92.383133 3275.0 95.050774 3959.0 97.029831 3026.0 97.619087 2230.0 104.291344 2979.0 123.079903 3288.0 135.081345 21848.0 160.037964 2617.0 179.071701 3948.0 203.144455 4026.0 227.145172 5365.0 241.160782 3153.0 241.301575 2528.0 285.186615 4062.0 306.066132 3225.0 315.197357 10483.0 329.175934 68026.0 341.175049 19667.0 347.18631 4113.0 357.206238 6078.0 359.185486 46710.0 385.201324 20765.0 403.212616 295781.0 434.492828 2474.0 449.218475 48597.0 449.281586 4415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122291 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=strophanthidin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-HZXDTFASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122291 SCANS=19856 53.039101 5867.0 63.6017 2798.0 67.054657 43062.0 69.070038 5217.0 71.049438 3766.0 73.943092 2857.0 79.054604 49441.0 81.070107 36515.0 83.049103 4194.0 83.758667 2704.0 91.05442 96462.0 93.070061 52237.0 95.049049 16665.0 95.08567 26811.0 97.064743 12044.0 104.268448 4114.0 105.069931 57239.0 107.048759 11323.0 107.085342 27062.0 108.502876 2643.0 109.064796 56069.0 111.04361 4358.0 111.080147 5191.0 115.05455 5484.0 117.069893 54031.0 119.085548 66422.0 121.064499 12662.0 121.10051 15001.0 123.081047 3328.0 125.059792 261926.0 128.061737 10803.0 129.069977 44231.0 130.077805 4083.0 131.075256 4038.0 131.085617 78677.0 133.064896 11536.0 133.101089 37301.0 135.044495 3172.0 135.080704 24607.0 135.116333 3811.0 137.059265 13466.0 137.096039 4621.0 139.075928 2751.0 141.069855 27754.0 142.077484 17132.0 143.085648 72465.0 144.093781 3346.0 145.064957 4829.0 145.10112 103652.0 147.080795 5808.0 147.116501 16556.0 151.074738 4684.0 152.222214 3213.0 153.054718 132423.0 153.090942 4581.0 155.069916 73587.0 155.085007 40781.0 157.065811 4288.0 157.087433 3355.0 157.101212 49960.0 159.080383 32678.0 159.116791 30688.0 161.095688 14412.0 163.112427 3964.0 165.069733 3534.0 166.078415 3737.0 167.070724 4226.0 167.085373 16847.0 168.092667 5551.0 169.101059 46324.0 171.116959 62506.0 173.095886 16653.0 173.132355 22916.0 175.111343 10169.0 175.147461 15421.0 177.090775 3489.0 179.086441 8779.0 179.105209 4830.0 180.094193 3995.0 181.100662 31194.0 182.109268 4898.0 183.07991 3054.0 183.116852 33249.0 185.09552 14535.0 185.132599 34809.0 187.111786 5540.0 187.148346 62178.0 189.12674 11405.0 193.100586 14172.0 195.116501 29132.0 196.124466 3591.0 197.096283 3853.0 197.132156 22471.0 199.111237 11845.0 199.147629 14428.0 201.163269 16573.0 203.105911 11045.0 203.142227 4149.0 205.100906 4386.0 207.11644 12885.0 209.095367 3420.0 209.131592 16108.0 211.11113 6512.0 211.14856 22531.0 213.127365 6139.0 215.08075 3793.0 215.105362 4395.0 215.142365 4968.0 217.099503 3295.0 217.121811 5425.0 219.115723 3364.0 221.132385 17289.0 223.147949 6722.0 225.125626 3499.0 229.122177 3174.0 229.157181 3679.0 231.116669 5018.0 233.132858 4865.0 235.147446 12652.0 245.131989 6461.0 247.147079 4571.0 249.164001 5951.0 263.178711 20475.0 273.163971 3925.0 277.159546 2926.0 277.194092 19160.0 287.179688 5308.0 295.170837 2953.0 295.204315 4208.0 301.097137 5194.0 302.102417 3748.0 303.112305 16858.0 305.190125 29687.0 307.205597 12601.0 323.200134 163081.0 325.216766 24845.0 333.184875 41926.0 339.191254 3114.0 341.16449 5316.0 341.210754 147682.0 351.19516 219747.0 359.221527 78956.0 369.151703 4567.0 369.205719 134217.0 373.119781 5761.0 387.215637 16499.0 405.143188 65635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122292 PEPMASS=427.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=strophanthidin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-HZXDTFASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122292 SCANS=19857 54.713402 2920.0 56.218121 2985.0 87.615509 2879.0 110.414558 3311.0 209.244797 4883.0 209.264084 5185.0 261.242004 3316.0 262.475616 2973.0 396.462067 3395.0 427.208862 5683829.0 445.219147 320161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122293 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=strophanthidin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16+,17-,18+,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-HZXDTFASSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122293 SCANS=19858 68.522873 2618.0 73.962791 3247.0 99.591118 2472.0 104.301369 3800.0 109.750687 2324.0 139.199799 2430.0 211.379257 2561.0 303.846863 3228.0 382.193573 2628.0 439.188965 65763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122294 PEPMASS=325.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chloro-4-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(F)cc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-2-3-8(15)4-9(7)14/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=GDOBFCRBZAPPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122294 SCANS=19859 53.08284 3395.0 56.934059 3299.0 57.0144 5990.0 66.377022 3795.0 66.745934 4469.0 72.485451 3488.0 74.464272 3748.0 74.469437 3547.0 80.583549 4363.0 83.029259 37758.0 84.037178 7197.0 97.04454 6606.0 107.028976 194878.0 108.036858 50755.0 116.99044 45216.0 122.998817 12738.0 140.027115 8551.0 142.553497 6044.0 142.565674 11815.0 143.005737 17100604.0 143.447891 14163.0 182.025925 40340.0 184.03212 78173.0 188.062897 7753.0 195.032913 20496.0 221.93576 3930.0 256.073029 6838.0 289.052551 7411.0 325.031281 2328587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122295 PEPMASS=323.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-chloro-4-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(F)cc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-2-3-8(15)4-9(7)14/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=GDOBFCRBZAPPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122295 SCANS=19860 57.975071 35505.0 79.029663 3248.0 79.814171 2178.0 80.475212 2171.0 82.420982 2795.0 92.400597 2449.0 99.627541 2479.0 123.97348 2361.0 134.023621 9612.0 147.031631 34824.0 149.046738 50306.0 151.993332 3806.0 179.003403 287888.0 180.011185 1321372.0 185.440063 2874.0 192.989822 9990.0 199.811005 2424.0 211.154022 3152.0 258.981171 3219.0 322.983276 3735.0 323.019135 59246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122296 PEPMASS=347.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chloro-4-fluorophenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCc2ccc(F)cc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C13H10ClFN4OS/c1-19-11-10(12(20)17-6-16-11)18-13(19)21-5-7-2-3-8(15)4-9(7)14/h2-4,6H,5H2,1H3,(H,16,17,20) INCHIAUX=GDOBFCRBZAPPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122296 SCANS=19861 61.73946 2204.0 65.343491 2877.0 82.404068 2990.0 101.433693 2638.0 128.434052 2316.0 157.245438 2200.0 204.007431 110541.0 218.043869 2314.0 289.054962 11442.0 311.037079 4688.0 320.999359 2647.0 347.013367 976735.0 366.897064 2633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122297 PEPMASS=633.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Etoposide; VP-16-213 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20?,21-,22+,24?,25?,26?,27?,29?/m1/s1 INCHIAUX=VJJPUSNTGOMMGY-BQZFVAJISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122297 SCANS=19862 55.018452 17820.0 55.290852 2943.0 57.03413 6925.0 58.005569 3882.0 59.013161 4455.0 62.529449 3774.0 64.040482 3272.0 67.785454 2996.0 71.013618 32822.0 72.07338 2674.0 82.391853 3095.0 82.926514 3708.0 83.013527 28341.0 85.029266 99777.0 95.013687 38789.0 99.008583 44518.0 104.27681 4155.0 113.024323 157135.0 118.646729 3632.0 121.02948 22455.0 123.008797 6930.0 126.969139 3325.0 127.040039 117949.0 138.032578 11885.0 143.035385 3287.0 145.050705 39632.0 153.056168 11076.0 157.065765 6858.0 187.061417 22512.0 204.064163 13804.0 235.037811 3265.0 251.072449 11622.0 265.050873 3923.0 277.051147 12090.0 278.06134 4128.0 279.06665 58589.0 281.080292 3735.0 293.045898 4452.0 295.09903 3582.0 307.061371 124690.0 307.093872 4315.0 309.076233 12566.0 321.040649 15501.0 321.078949 4835.0 322.086243 22961.0 337.108521 78675.0 351.051331 45230.0 366.070953 9824.0 371.113251 13515.0 381.098083 197420.0 397.132202 23340.0 421.131897 7418.0 441.119568 4207.0 587.178223 72291.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122298 PEPMASS=611.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Etoposide; VP-16-213 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20?,21-,22+,24?,25?,26?,27?,29?/m1/s1 INCHIAUX=VJJPUSNTGOMMGY-BQZFVAJISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122298 SCANS=19863 53.039391 4420.0 69.484978 3539.0 73.935143 4484.0 76.195778 3734.0 81.26593 3466.0 82.377586 4123.0 85.028763 6709.0 108.870216 3723.0 115.054466 8882.0 123.044182 3649.0 129.070068 5904.0 135.044067 6418.0 143.049255 17068.0 147.043839 4865.0 153.069962 16632.0 157.776108 3644.0 173.059616 29769.0 181.048889 7220.0 181.064774 20180.0 185.059692 285010.0 197.05986 3969.0 205.066757 3805.0 209.059433 8918.0 211.075592 14909.0 219.080811 23793.0 224.045441 7963.0 225.057205 3986.0 229.049042 90554.0 229.069397 6347.0 234.064941 5652.0 235.074478 4316.0 237.054245 5000.0 239.069946 149539.0 246.065796 5347.0 247.074646 25107.0 249.089127 7195.0 251.032761 3890.0 258.996582 4208.0 262.062744 23307.0 264.07605 3745.0 267.065338 37669.0 269.043945 4149.0 275.06839 8036.0 276.077972 5184.0 277.084534 14770.0 283.061005 32565.0 284.067322 20328.0 290.05722 8538.0 291.065063 13021.0 292.073303 20419.0 298.084412 13054.0 299.091125 4527.0 304.070618 4364.0 305.081238 21102.0 306.087555 4340.0 307.059418 6517.0 307.097626 7148.0 361.106171 4846.0 383.112823 5231.0 405.094116 427265.0 596.148071 6144.0 607.273682 4432.0 611.17334 7135869.0 629.180359 6189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122299 PEPMASS=589.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Etoposide; VP-16-213 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20?,21-,22+,24?,25?,26?,27?,29?/m1/s1 INCHIAUX=VJJPUSNTGOMMGY-BQZFVAJISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122299 SCANS=19864 50.87994 3505.0 53.039001 13045.0 57.034069 15841.0 61.029121 15058.0 61.831261 3527.0 69.03389 96021.0 71.049637 3888.0 73.028793 7759.0 81.033791 34421.0 85.028633 94814.0 95.049538 4964.0 97.028503 31082.0 99.044197 8005.0 101.023354 5474.0 102.046669 4181.0 102.434807 3744.0 103.054291 37869.0 107.049217 9237.0 109.028732 9240.0 111.044456 7046.0 112.816948 3513.0 115.054298 565338.0 117.070007 48726.0 126.046829 4422.0 127.038887 47398.0 127.054863 21465.0 128.061874 46461.0 129.05481 7699.0 129.069931 118816.0 131.049042 8703.0 135.044312 6219.0 139.037491 3849.0 143.04924 438217.0 143.23291 4920.0 145.049866 20463.0 145.065079 18414.0 147.044205 5675.0 154.062775 6564.0 155.049011 88542.0 155.061081 5315.0 155.071335 5877.0 157.064758 5903.0 161.059372 32376.0 167.070908 8632.0 171.045181 14966.0 171.064972 14769.0 173.05983 625533.0 181.04895 6298.0 181.065659 5076.0 181.23848 4471.0 184.076218 6322.0 184.409363 4874.0 185.059799 4682739.0 186.06366 19185.0 189.055115 24933.0 189.074219 8622.0 199.037872 214638.0 201.054764 52895.0 201.292114 3711.0 208.770172 8374.0 217.048843 41817.0 219.079865 9003.0 227.033905 70776.0 229.049561 3948505.0 230.052948 6134.0 239.071014 37267.0 240.074341 7821.0 245.044952 7223.0 247.059875 247077.0 262.063538 5039.0 263.069855 6812.0 264.077026 6187.0 265.083679 4919.0 267.065613 5540.0 276.07489 5315.0 283.061401 7736.0 284.066284 4870.0 290.058868 6356.0 299.092133 16310.0 305.079102 5942.0 309.072662 4973.0 337.107819 6770.0 365.102295 4935.0 383.113495 79391.0 384.115479 6380.0 589.185242 35360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122300 PEPMASS=587.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Etoposide; VP-16-213 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15?,20?,21-,22+,24?,25?,26?,27?,29?/m1/s1 INCHIAUX=VJJPUSNTGOMMGY-BQZFVAJISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122300 SCANS=19865 55.018341 40516.0 57.034111 64120.0 58.00544 25056.0 59.013409 37095.0 65.002861 6780.0 67.01844 15603.0 68.997849 19599.0 69.034302 14772.0 71.013542 248216.0 71.554573 3398.0 72.992844 28356.0 73.029152 7918.0 73.949989 3718.0 81.034317 7464.0 82.394997 3794.0 83.013641 128780.0 84.021629 29408.0 85.029381 642110.0 87.008743 8227.0 89.003403 26977.0 91.018959 14764.0 95.013863 250509.0 97.029449 34911.0 99.008781 509499.0 99.045212 3786.0 101.024513 18614.0 104.2798 4620.0 106.006042 22884.0 109.029587 5706.0 111.008789 20309.0 112.01664 8919.0 113.024544 1234826.0 115.040123 22735.0 121.029549 278194.0 123.008827 96605.0 124.017014 21394.0 125.024513 35609.0 127.040123 484748.0 131.034988 23370.0 136.986816 4354.0 137.025223 4737.0 138.032257 94225.0 139.003464 18928.0 139.040009 17953.0 141.019821 12614.0 142.027222 24907.0 143.034866 46306.0 145.050613 243446.0 145.06369 8221.0 153.055817 173158.0 155.050125 20533.0 157.051361 9742.0 157.065811 147198.0 157.079681 6889.0 157.960205 4246.0 168.057175 4253.0 171.04512 7194.0 179.859573 4174.0 181.066254 6976.0 185.060837 35256.0 187.042007 6234.0 187.061295 142466.0 189.057907 4050.0 193.066437 5835.0 195.045563 6814.0 195.080673 5465.0 196.053513 5609.0 197.061417 16107.0 199.040527 13691.0 204.063919 197717.0 205.070923 14932.0 207.081726 4403.0 209.06131 17193.0 211.041656 6179.0 211.076935 4040.0 213.056808 4029.0 215.147934 3374.0 221.060349 29243.0 222.068909 6115.0 223.076859 37994.0 225.055832 38791.0 233.061035 17022.0 235.038803 6148.0 235.077133 16934.0 237.055313 17817.0 237.090469 8642.0 239.071686 8067.0 241.050674 17346.0 243.066193 32801.0 247.075043 6603.0 249.056641 43736.0 250.064438 22441.0 251.071228 78936.0 253.086777 5149.0 255.030273 26778.0 255.065628 4269.0 261.055267 17570.0 263.040924 6131.0 263.070587 35083.0 264.043457 6230.0 265.051086 34384.0 265.08728 14829.0 266.059357 7894.0 267.065094 14848.0 269.045624 13605.0 275.069611 5103.0 277.050293 54412.0 278.059265 25555.0 279.066193 378458.0 280.073303 48167.0 281.081787 97387.0 283.02417 25771.0 289.051605 4774.0 290.059021 4005.0 291.066254 22531.0 292.074799 5817.0 293.045746 45489.0 293.082642 23637.0 294.053772 18724.0 294.089722 4131.0 295.061584 15895.0 295.097595 37778.0 296.105469 15555.0 298.049469 4841.0 305.082214 7758.0 306.054718 21169.0 307.061279 695879.0 308.068817 27758.0 309.077118 98782.0 309.11438 7350.0 311.054474 4192.0 313.073608 4820.0 319.06192 5403.0 321.043243 32125.0 321.074219 33978.0 322.042603 8449.0 322.084229 169380.0 323.056824 48237.0 323.089539 38486.0 324.102173 16410.0 325.071045 16650.0 333.078369 4507.0 337.108337 809476.0 339.086792 9505.0 339.124634 47290.0 341.101929 5773.0 343.066864 5003.0 343.119324 15134.0 349.069946 5142.0 351.050873 122667.0 351.096344 7318.0 353.104858 31522.0 355.119507 8535.0 366.071838 31738.0 367.076813 35628.0 367.12738 5791.0 371.113739 224330.0 377.1008 6573.0 379.119171 14860.0 381.0979 718613.0 382.105743 6526.0 383.116882 14533.0 391.120209 5642.0 395.111511 29324.0 397.12912 284514.0 399.110382 6175.0 403.117981 7825.0 407.112488 7204.0 421.129059 130990.0 433.129639 32390.0 435.146881 5494.0 439.138367 24082.0 440.140778 4294.0 441.118744 64381.0 451.139557 25675.0 463.139587 19854.0 465.121552 6703.0 481.152618 20819.0 507.164062 24549.0 525.177673 9104.0 569.166443 25295.0 587.17688 247850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122301 PEPMASS=395.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(5-methyl-2-phenyl(1,2,3-triazol -4-yl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)c3nn(-c4ccccc4)nc3C)c1OC)C(=O)OC2 INCHI=InChI=1S/C20H18N4O5/c1-11-16(23-24(22-11)13-7-5-4-6-8-13)19(25)21-17-15-12(10-29-20(15)26)9-14(27-2)18(17)28-3/h4-9H,10H2,1-3H3,(H,21,25) INCHIAUX=KQIXOBKAGZBVGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122301 SCANS=19866 50.01564 4993.0 53.039051 104409.0 55.01828 7916.0 63.02335 20364.0 65.038986 177301.0 68.997063 4095.0 69.376083 3514.0 73.97747 3325.0 76.501968 3165.0 77.039337 52757.0 80.049477 4216.0 81.033684 41051.0 82.390266 6593.0 89.03875 243440.0 90.028084 6172.0 90.033981 134363.0 91.041992 5985.0 92.049431 5090.0 92.366547 3746.0 95.04924 142766.0 95.248817 3511.0 103.054176 591696.0 104.04924 31516.0 105.044724 165846.0 106.064972 23992.0 107.706612 3434.0 108.044289 17409.0 115.29908 4092.0 117.044724 1876755.0 118.065002 42409.0 126.674187 4424.0 130.065155 268674.0 131.059998 26202.0 143.685516 3571.0 145.039444 109926.0 149.023697 5206.0 158.071442 52940.0 172.087219 46435.0 176.881577 3643.0 185.057159 5059.0 185.406555 6632.0 186.066132 10851928.0 186.729919 4681.0 204.076675 2298451.0 209.307526 5950.0 271.070251 5527.0 351.110291 40535.0 362.098907 6934.0 377.12381 582485.0 395.13443 843827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122302 PEPMASS=417.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(5,6-dimethoxy-3-oxohydroisobenzofuran-4-yl)(5-methyl-2-phenyl(1,2,3-triazol -4-yl))carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(c(N=C(O)c3nn(-c4ccccc4)nc3C)c1OC)C(=O)OC2 INCHI=InChI=1S/C20H18N4O5/c1-11-16(23-24(22-11)13-7-5-4-6-8-13)19(25)21-17-15-12(10-29-20(15)26)9-14(27-2)18(17)28-3/h4-9H,10H2,1-3H3,(H,21,25) INCHIAUX=KQIXOBKAGZBVGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122302 SCANS=19867 52.007381 2512.0 70.754677 2685.0 118.697723 2870.0 129.107132 3201.0 131.686066 2882.0 132.068405 2720.0 136.196442 3221.0 220.417542 2950.0 230.26149 3030.0 402.09491 4839.0 417.116455 3827024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122303 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-Hydroxyphenyl)propionic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCc1ccccc1O INCHI=InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) INCHIAUX=CJBDUOMQLFKVQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122303 SCANS=19868 51.164558 84108.0 53.460411 90573.0 92.364769 112286.0 93.034447 121633.0 97.437729 102500.0 106.042427 9724937.0 108.021584 109653.0 109.788834 94952.0 119.050179 1744632.0 121.065903 63119120.0 132.837082 94497.0 136.193558 126188.0 138.032227 3837616.0 147.045135 4133346.0 157.947449 130850.0 165.055527 7432872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122304 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-Hydroxyphenyl)propionic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCc1ccccc1O INCHI=InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) INCHIAUX=CJBDUOMQLFKVQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122304 SCANS=19869 51.504379 5194.0 53.039181 35092.0 55.01862 35452.0 65.039307 7864.0 79.05484 115654.0 82.379562 6644.0 90.216263 4669.0 91.054741 61891.0 92.356148 5691.0 93.070374 128217.0 95.049461 11321.0 103.054604 114287.0 107.049469 2055556.0 121.028687 9559.0 121.064934 500412.0 123.770187 5119.0 141.646683 4639.0 149.023743 41239.0 149.059616 1029565.0 157.928162 5456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122305 PEPMASS=165.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=benzaldehyde CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1ccccc1 INCHI=InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H INCHIAUX=HUMNYLRZRPPJDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122305 SCANS=19870 51.164558 84108.0 53.460411 90573.0 92.364769 112286.0 93.034447 121633.0 97.437729 102500.0 106.042427 9724937.0 108.021584 109653.0 109.788834 94952.0 119.050179 1744632.0 121.065903 63119120.0 132.837082 94497.0 136.193558 126188.0 138.032227 3837616.0 147.045135 4133346.0 157.947449 130850.0 165.055527 7432872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122306 PEPMASS=609.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=reserpine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122306 SCANS=19871 50.015419 6330.0 53.03899 20185.0 55.0182 9919.0 55.054649 7124.0 56.04985 51616.0 57.033798 6369.0 59.0495 4785.0 60.95467 4535.0 65.03891 59159.0 66.046761 20188.0 67.054527 52987.0 68.025711 6932.0 68.049667 31709.0 68.997368 8779.0 69.033699 11720.0 70.065491 41172.0 71.049454 86327.0 73.953392 4976.0 75.044403 57051.0 77.038689 8992.0 78.046349 20867.0 79.054443 367413.0 80.049606 88913.0 80.146553 5767.0 81.033653 200309.0 81.070084 170270.0 82.041397 6706.0 82.065178 26537.0 83.049088 26226.0 85.02858 37901.0 85.064613 8052.0 91.054222 249555.0 92.026016 6469.0 92.049408 28053.0 93.033257 21572.0 93.057068 29512.0 93.069473 33686.0 94.041397 46539.0 94.065163 151659.0 95.049187 88089.0 96.056976 136413.0 96.33316 5693.0 97.027908 7361.0 97.064667 50945.0 99.043777 10097.0 101.059387 22234.0 102.054848 5972.0 103.054062 45424.0 105.033363 26376.0 105.044296 7327.0 105.069679 56459.0 106.040939 6649.0 106.064903 82046.0 107.048729 40420.0 107.072563 25652.0 108.056793 83404.0 108.080841 47532.0 109.028183 32811.0 109.064697 305188.0 110.035797 6060.0 111.043953 144293.0 111.080238 71638.0 113.02314 59994.0 113.059593 53680.0 115.054077 129094.0 116.061653 31596.0 117.057297 52856.0 117.069519 103677.0 118.065109 114191.0 119.049004 22484.0 119.072403 6499.0 119.085159 30126.0 120.080582 125134.0 121.028381 40306.0 121.064629 87037.0 121.088158 5690.0 122.036072 178705.0 122.059357 6315.0 122.072151 10353.0 123.043663 12807.0 123.080093 43674.0 124.051697 327770.0 124.075279 11688.0 125.059387 21252.0 127.038254 7822.0 128.046585 83616.0 128.061523 23966.0 129.069519 70504.0 130.056198 4359.0 130.064819 195075.0 131.050018 37392.0 131.07283 532967.0 131.084732 40247.0 132.044342 10278.0 132.056641 40589.0 132.080658 217907.0 133.05159 23174.0 133.064194 31896.0 133.088318 9558.0 134.059708 25497.0 135.043762 33938.0 135.080078 34029.0 136.075668 42223.0 137.023148 71029.0 137.059265 33488.0 137.096588 7320.0 139.07518 580380.0 141.017868 101613.0 141.054855 7681.0 142.06488 113642.0 143.048996 26390.0 143.072647 621559.0 144.057861 37705.0 144.080444 258778.0 144.08992 5630.0 145.052094 25870.0 145.064468 38072.0 145.088242 63180.0 146.059921 75485.0 146.096222 44228.0 147.067429 67683.0 147.080109 201066.0 148.075439 190295.0 149.059891 78502.0 150.091095 37256.0 151.038956 86018.0 152.04657 770418.0 154.063492 32230.0 155.071915 20291.0 156.041473 206461.0 156.079803 37947.0 157.088425 44024.0 157.200912 5515.0 158.059586 73298.0 158.072937 12647.0 158.096603 10295.0 159.067642 1436588.0 160.075394 496885.0 161.060104 38662.0 161.083176 153062.0 162.090988 113930.0 163.075027 21592.0 163.098633 8541.0 164.071014 12702.0 164.106461 40771.0 166.086258 7195.0 167.071487 37429.0 168.080582 11730.0 169.088043 42256.0 170.058441 30241.0 171.066559 23087.0 172.075409 117246.0 173.083405 180551.0 174.091125 5698994.0 175.075089 50843.0 176.10675 59995.0 177.076279 7648.0 178.085922 56109.0 179.06958 21021.0 180.041672 11195.0 180.079758 7151.0 181.087036 22251.0 182.095596 23753.0 183.067139 22453.0 184.037186 55832.0 184.075363 71564.0 185.082336 140660.0 186.073868 9555.0 186.091187 186633.0 187.075256 6530.0 187.07933 7071.0 187.099289 77632.0 188.106705 203627.0 189.078049 9078.0 189.100723 6332.0 190.085403 78274.0 191.093765 5010.0 192.081223 10998.0 192.101501 279628.0 193.08638 26061.0 195.064911 5420907.0 196.07431 20799.0 197.082855 51103.0 198.091187 118186.0 199.085129 49208.0 199.099716 48761.0 200.107468 196025.0 201.10022 53951.0 202.086258 7501.0 204.101242 139651.0 205.088531 5483.0 206.117203 12107.0 207.102585 31383.0 208.076096 9485.0 209.083679 10473.0 210.051254 6522.0 210.09108 68296.0 211.099579 36975.0 212.109833 58178.0 213.101303 47522.0 214.087021 10072.0 214.108047 62092.0 215.117294 76106.0 218.095993 9157.0 219.103241 10298.0 221.081955 8571.0 222.090714 37601.0 222.113403 19086.0 223.100647 42228.0 224.105911 89314.0 224.128082 61230.0 225.100555 7614.0 226.085464 18194.0 226.123734 39350.0 227.116211 79709.0 228.123947 9750.0 230.095596 12274.0 231.103455 9493.0 232.072983 6827.0 233.082932 7511.0 234.090942 43316.0 235.098145 31916.0 236.104904 53630.0 236.12822 205592.0 237.113419 53591.0 238.12442 84192.0 239.115265 41441.0 240.099014 5796.0 242.116974 6039.0 245.119049 25248.0 246.091049 9840.0 247.099121 51220.0 248.106812 89632.0 249.106262 25787.0 250.084335 7768.0 250.119797 62937.0 251.117142 163076.0 252.126526 12455.0 253.133286 75762.0 256.110443 6177.0 257.119507 11617.0 258.090118 12265.0 259.099335 8392.0 260.105927 65540.0 261.113922 76468.0 262.122009 126309.0 262.150665 8265.0 263.127167 11109.0 264.099426 21556.0 264.128998 26660.0 265.13327 126419.0 266.143311 36736.0 267.148926 22388.0 272.10495 9663.0 273.11377 47311.0 274.088989 9385.0 274.120209 66401.0 275.092163 9259.0 275.127106 12043.0 276.101501 13171.0 276.137177 133756.0 277.140381 36726.0 278.116241 7164.0 279.150269 8030.0 280.131409 6638.0 284.105072 5754.0 286.119995 5972.0 288.104614 9255.0 288.137726 59936.0 289.105835 12351.0 289.139923 22844.0 290.115906 27565.0 290.1474 8476.0 291.147736 33255.0 301.1091 9058.0 302.117462 10592.0 304.13205 47508.0 305.163757 33926.0 306.110504 17492.0 308.124664 7553.0 308.162842 7172.0 311.139923 6358.0 316.131653 8178.0 318.1073 7063.0 320.128296 5809.0 322.138733 8172.0 333.158661 32440.0 334.143036 8581.0 335.136993 9454.0 336.158417 55879.0 337.192108 10808.0 348.157074 33555.0 349.153107 12267.0 350.160004 64902.0 363.168793 8890.0 365.184723 256957.0 368.185974 26725.0 380.186737 21265.0 381.177399 10178.0 382.187317 22404.0 395.197479 6676.0 397.211182 1439911.0 413.203064 20427.0 434.177185 24762.0 436.195251 77715.0 448.195587 261628.0 548.854004 6473.0 577.250977 132212.0 591.270996 6457.0 594.257141 25494.0 609.279175 7771274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122307 PEPMASS=653.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=reserpine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122307 SCANS=19872 65.002853 4050.0 84.525581 2589.0 87.590538 3087.0 95.207947 3133.0 108.133781 3103.0 109.029823 5083.0 110.000931 5512.0 120.993477 11849.0 123.008774 6287.0 137.024429 45743.0 137.995773 5594.0 153.019562 18865.0 153.055756 76942.0 153.990448 3957.0 155.035141 17866.0 181.01474 13679.0 196.03801 5677.0 197.045303 3630.0 211.061234 47525.0 226.847198 3024.0 234.269669 2706.0 297.177338 3002.0 316.122742 2979.0 378.583893 2953.0 380.175049 6659.0 577.226318 4559.0 592.245605 18638.0 607.266113 377918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122308 PEPMASS=607.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=reserpine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122308 SCANS=19873 52.535351 3098.0 65.002838 38607.0 67.018501 5473.0 81.03421 24373.0 82.005562 4364.0 83.013771 3445.0 91.801987 3016.0 93.034317 13226.0 95.014069 22604.0 96.993347 3293.0 97.02932 16057.0 99.008781 3641.0 109.029549 25752.0 110.0009 39193.0 111.008453 3758.0 112.986847 3630.0 120.993088 49725.0 122.001244 4323.0 123.008537 44594.0 123.045143 6893.0 124.987587 7579.0 125.024117 30575.0 125.995468 44611.0 127.003571 3191.0 129.991837 3295.0 136.988068 7003.0 137.02417 205047.0 137.995544 39344.0 138.031769 4186.0 139.00354 17506.0 141.01918 17579.0 144.045517 4062.0 152.126312 3082.0 153.019104 91698.0 153.055496 316162.0 153.990311 24318.0 155.034714 57437.0 158.059769 5160.0 166.997711 7680.0 167.071625 3051.0 168.042526 22567.0 169.014084 13033.0 170.061188 5130.0 181.014114 67927.0 182.021912 20140.0 184.063599 3401.0 196.037064 22869.0 197.045395 21994.0 197.071045 6880.0 198.079132 28219.0 199.087814 4263.0 211.060852 182449.0 235.087646 14425.0 236.095932 18811.0 249.10318 17742.0 251.118042 4023.0 315.113342 12462.0 316.121429 6081.0 335.17453 3880.0 347.141846 5193.0 349.152985 3801.0 380.174774 29086.0 527.395142 3790.0 528.173096 3484.0 575.234436 6725.0 577.217224 24598.0 592.24292 355863.0 607.266357 1218225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122309 PEPMASS=631.263 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=reserpine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC INCHI=InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 INCHIAUX=QEVHRUUCFGRFIF-MDEJGZGSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122309 SCANS=19874 68.447289 2810.0 88.507339 2723.0 92.38533 4744.0 115.486778 2749.0 116.719688 2826.0 174.091446 6500.0 212.092789 3533.0 227.117645 11783.0 251.117294 6965.0 264.123718 3406.0 265.134277 4473.0 289.133972 4259.0 303.149353 3722.0 305.128479 13517.0 305.165649 3710.0 333.159882 12313.0 335.110107 12544.0 365.185364 32072.0 387.165466 28725.0 401.334839 3685.0 419.193451 28946.0 435.840607 3165.0 567.210388 14157.0 599.234619 161308.0 631.261169 324114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122310 PEPMASS=439.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carboli n-2-yl)]prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H26N2O3/c1-32-21-12-7-19(8-13-21)9-16-26(31)30-18-17-24-23-5-3-4-6-25(23)29-27(24)28(30)20-10-14-22(33-2)15-11-20/h3-16,28-29H,17-18H2,1-2H3/b16-9+ INCHIAUX=BSMGAYAONYKFSM-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122310 SCANS=19875 52.185909 2874.0 53.039009 4216.0 64.008957 2971.0 66.046883 5566.0 66.734711 2885.0 72.777473 2916.0 79.054527 62099.0 82.38916 3107.0 89.039047 3603.0 90.046463 3212.0 90.50531 3009.0 91.054466 4741.0 102.568733 2969.0 103.054153 58354.0 105.069839 47368.0 107.598557 3024.0 115.054237 6018.0 117.069359 5644.0 118.041237 86963.0 121.064659 89567.0 133.064758 947739.0 136.075836 87960.0 144.080795 312801.0 145.065125 27220.0 146.036301 4279.0 154.065506 7455.0 161.059662 2526989.0 170.060394 5142.0 171.091522 266330.0 188.069824 3898.0 206.096268 3354.0 218.096375 5794.0 219.104446 4348.0 230.09639 11579.0 231.104691 3261.0 235.098846 6148.0 247.099655 7155.0 250.122208 28312.0 253.121857 14610.0 262.123688 14010.0 279.148926 496937.0 304.132507 12981.0 331.143555 55424.0 365.114899 4859.0 369.714325 3329.0 439.20108 76806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122311 PEPMASS=461.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carboli n-2-yl)]prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H26N2O3/c1-32-21-12-7-19(8-13-21)9-16-26(31)30-18-17-24-23-5-3-4-6-25(23)29-27(24)28(30)20-10-14-22(33-2)15-11-20/h3-16,28-29H,17-18H2,1-2H3/b16-9+ INCHIAUX=BSMGAYAONYKFSM-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122311 SCANS=19876 62.656078 2357.0 82.083839 2549.0 92.366791 2485.0 98.934998 2636.0 106.62748 2291.0 136.782196 2563.0 157.954681 3981.0 212.06813 187207.0 253.094696 11623.0 310.377258 2828.0 461.183167 728044.0 479.903442 2698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122312 PEPMASS=483.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carboli n-2-yl)]prop-2-en-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H26N2O3/c1-32-21-12-7-19(8-13-21)9-16-26(31)30-18-17-24-23-5-3-4-6-25(23)29-27(24)28(30)20-10-14-22(33-2)15-11-20/h3-16,28-29H,17-18H2,1-2H3/b16-9+ INCHIAUX=BSMGAYAONYKFSM-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122312 SCANS=19877 50.465641 2684.0 74.200897 2798.0 74.267738 2586.0 74.892212 2746.0 75.237221 2717.0 98.511292 2566.0 132.514648 2625.0 231.07019 3360.0 232.076782 344258.0 233.084702 250750.0 233.111465 5212.0 248.108307 42755.0 261.104065 3851.0 290.984985 3412.0 328.987366 3907.0 340.746155 2573.0 421.191895 2916.0 437.187195 315453.0 482.983154 13750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122313 PEPMASS=437.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4-methoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carboli n-2-yl)]prop-2-en-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C28H26N2O3/c1-32-21-12-7-19(8-13-21)9-16-26(31)30-18-17-24-23-5-3-4-6-25(23)29-27(24)28(30)20-10-14-22(33-2)15-11-20/h3-16,28-29H,17-18H2,1-2H3/b16-9+ INCHIAUX=BSMGAYAONYKFSM-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122313 SCANS=19878 57.979519 3066.0 73.951752 3842.0 85.679779 2937.0 93.034737 7117.0 102.079247 2969.0 117.035507 3691.0 118.029503 4385.0 132.166458 3140.0 145.029694 14302.0 146.960648 4384.0 164.927444 7522.0 167.061691 28439.0 168.989792 6374.0 204.081741 23641.0 209.714066 4524.0 218.061737 20792.0 231.069153 71492.0 232.077042 3345162.0 232.320847 4148.0 233.084808 1439156.0 234.093948 4635.0 242.985809 24836.0 245.083389 5462.0 246.092621 6335.0 248.108353 978083.0 254.987015 4830.0 258.089325 4112.0 259.088562 21152.0 260.096222 6726.0 261.103394 60483.0 266.985504 5549.0 275.118622 23823.0 278.990051 3244.0 304.980957 4311.0 314.109436 5516.0 315.115479 12446.0 316.122131 5703.0 379.971375 4362.0 416.977112 31599.0 436.971985 49798.0 437.187347 1503381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122314 PEPMASS=442.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-phenyl-2,3,4,5,6,7,9,10-octahydroac ridine-1,8-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1 INCHI=InChI=1S/C29H31NO3/c1-28(2)14-21-26(23(32)16-28)25(18-10-12-20(31)13-11-18)27-22(15-29(3,4)17-24(27)33)30(21)19-8-6-5-7-9-19/h5-13,25,31H,14-17H2,1-4H3 INCHIAUX=KUNGZANNQKGWNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122314 SCANS=19879 55.355301 2933.0 60.647202 3245.0 62.65073 3106.0 81.208199 3014.0 83.049377 3622.0 92.383018 5563.0 99.674568 2898.0 127.391342 3273.0 133.608047 3006.0 180.080276 19935.0 208.075394 104370.0 220.111328 4846.0 222.125717 3258.0 236.069412 18163.0 249.114288 39520.0 263.128448 4363.0 264.137756 538838.0 283.270111 3100.0 290.153259 3374.0 292.132446 664437.0 304.169861 5432.0 318.149109 29071.0 330.184479 16073.0 332.164459 21018.0 348.195099 4582356.0 403.574829 3346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122315 PEPMASS=464.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-(4-hydroxyphenyl)-3,3,6,6-tetramethyl-10-phenyl-2,3,4,5,6,7,9,10-octahydroac ridine-1,8-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1 INCHI=InChI=1S/C29H31NO3/c1-28(2)14-21-26(23(32)16-28)25(18-10-12-20(31)13-11-18)27-22(15-29(3,4)17-24(27)33)30(21)19-8-6-5-7-9-19/h5-13,25,31H,14-17H2,1-4H3 INCHIAUX=KUNGZANNQKGWNF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122315 SCANS=19880 64.388474 2581.0 78.266876 2850.0 83.262688 3270.0 117.503883 2660.0 135.688461 2690.0 184.051788 2622.0 203.451706 2819.0 327.895264 2935.0 464.218872 2191949.0 482.228333 16702.0 505.244202 40051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122316 PEPMASS=446.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(6-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-8-(2-pyridylmethylthio)-1,3,7 -trihydropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCc3ccccn3)n2Cc2c(F)cccc2Cl)n(C)c1=O INCHI=InChI=1S/C20H17ClFN5O2S/c1-25-17-16(18(28)26(2)20(25)29)27(10-13-14(21)7-5-8-15(13)22)19(24-17)30-11-12-6-3-4-9-23-12/h3-9H,10-11H2,1-2H3 INCHIAUX=CPJZOLJMYKSBPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122316 SCANS=19881 54.610222 3468.0 64.159607 3863.0 65.038857 8197.0 66.046791 46163.0 67.042091 16998.0 69.045303 6368.0 74.931198 4126.0 78.034286 4174.0 80.049728 18760.0 83.029343 25233.0 92.049637 39187.0 93.057442 1650009.0 96.044456 56709.0 97.044868 4026.0 107.029137 120182.0 108.036858 36726.0 108.055748 7748.0 110.060257 15243.0 111.013786 41274.0 116.990097 30657.0 119.060463 6938.0 122.00563 22024.0 124.021553 680521.0 126.928902 3832.0 130.805084 3956.0 135.055435 16686.0 142.562714 5916.0 143.005844 6693621.0 143.451538 5772.0 144.055603 9347.0 145.039566 7468.0 145.075958 16489.0 148.055115 45314.0 149.063461 4488.0 156.98497 54299.0 160.087982 4373.0 170.016678 76997.0 175.050079 8299.0 175.066528 135710.0 176.074493 94825.0 182.016068 8212.0 184.032516 134295.0 184.072296 5074.0 185.082047 399285.0 191.037048 6150.0 193.071869 8334.0 197.026001 4056.0 198.071136 56872.0 199.080338 4237.0 200.08696 435423.0 202.077423 22769.0 211.043015 69206.0 211.062805 6191.0 213.076996 232142.0 216.057098 31598.0 218.04747 31335.0 225.044785 4810.0 234.048492 31915.0 235.056183 39938.0 238.053757 97552.0 239.038147 17586.0 245.103134 8532.0 250.055161 4219.0 261.090881 9013.0 262.04425 17111.0 263.060486 5505.0 266.048767 25379.0 270.098175 1651551.0 293.119995 18394.0 296.059143 64607.0 302.069031 6732.0 303.077759 206127.0 308.083374 6380.0 314.04776 19429.0 319.06546 52458.0 323.070038 333355.0 336.073425 4376.0 336.7659 4374.0 341.05954 20550.0 354.085785 5649.0 361.067139 25655.0 369.149719 3899.0 389.062561 32224.0 412.09671 83963.0 413.104614 84833.0 446.084198 3616598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122317 PEPMASS=468.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(6-chloro-2-fluorophenyl)methyl]-1,3-dimethyl-8-(2-pyridylmethylthio)-1,3,7 -trihydropurine-2,6-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(SCc3ccccn3)n2Cc2c(F)cccc2Cl)n(C)c1=O INCHI=InChI=1S/C20H17ClFN5O2S/c1-25-17-16(18(28)26(2)20(25)29)27(10-13-14(21)7-5-8-15(13)22)19(24-17)30-11-12-6-3-4-9-23-12/h3-9H,10-11H2,1-2H3 INCHIAUX=CPJZOLJMYKSBPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122317 SCANS=19882 64.744003 2267.0 82.385483 2779.0 83.736076 2521.0 84.07991 2214.0 86.049461 2252.0 98.096413 10598.0 117.057503 3958.0 118.065117 5080.0 124.021896 21745.0 133.07547 2778.0 143.005447 11848.0 145.075928 35597.0 152.143311 33322.0 153.14653 16725.0 159.078949 3853.0 165.771378 2645.0 173.071487 3968.0 218.091934 5432.0 230.093201 8939.0 240.84552 2547.0 325.059692 64399.0 344.043762 21053.0 345.055664 3463.0 387.1008 74237.0 409.081665 6035.0 467.996155 5202.0 468.066284 107684.0 468.246979 49682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122318 PEPMASS=330.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(4-hydroxyphenyl)-4-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(O)cc2)c(=O)oc2ccc(Br)cc12 INCHI=InChI=1S/C16H11BrO3/c1-9-13-8-11(17)4-7-14(13)20-16(19)15(9)10-2-5-12(18)6-3-10/h2-8,18H,1H3 INCHIAUX=GUYIOBAUSCWMBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122318 SCANS=19883 55.018372 8308.0 58.784 3052.0 60.115211 3291.0 60.88895 3326.0 61.060829 3108.0 65.038971 23191.0 78.046738 4545.0 79.054512 5298.0 82.833687 3595.0 90.046852 5236.0 91.048187 6604.0 91.054359 100950.0 92.374603 4363.0 94.04142 52836.0 96.009033 3524.0 98.984352 8522.0 102.046402 124536.0 103.05426 72827.0 105.03334 7469.0 107.049156 48946.0 115.054237 34091.0 118.041222 279243.0 118.652748 3627.0 119.049103 119550.0 121.028351 38194.0 128.062317 6664.0 130.041306 41007.0 131.049118 475866.0 132.056747 6421.0 134.035767 3262.0 144.056808 4714.0 146.036057 17654.0 147.044006 61558.0 152.061783 43552.0 153.070068 36288.0 154.077957 4725.0 155.049301 4097.0 155.684448 3393.0 158.036987 5311.0 159.043259 4267.0 165.069763 418475.0 166.077484 5295.0 167.085312 67204.0 168.057114 34330.0 168.092926 22395.0 168.964722 40643.0 169.064728 7545.0 177.069702 16605.0 178.077484 138888.0 178.09465 6570.0 179.085419 238999.0 180.093155 123676.0 180.964539 114305.0 181.064606 430143.0 182.07222 20457.0 184.959915 17758.0 185.389435 3936.0 189.069443 67167.0 190.077362 40604.0 191.085495 60589.0 192.964035 42174.0 193.064453 28674.0 194.072113 8352.0 195.080322 254864.0 196.053009 20314.0 196.08812 362893.0 196.959625 56467.0 197.05957 27560.0 198.938217 8782.0 205.042664 5948.0 205.064651 145574.0 206.072449 167482.0 207.080307 915138.0 208.088043 288706.0 208.110641 6197.0 208.959595 166889.0 209.059677 64285.0 209.967239 87441.0 210.066483 8125.0 210.939789 27460.0 222.067047 5923.0 222.975525 14932.0 223.075211 1702780.0 224.083008 3072234.0 224.954147 163169.0 232.958786 13599.0 233.967392 3803.0 234.067627 43894.0 235.074692 19294.0 236.954697 18329.0 237.054321 70726.0 237.962799 24317.0 248.356628 3792.0 250.969482 24877.0 251.069473 47303.0 252.078918 25394.0 256.995483 8323.0 258.975861 14328.0 259.983307 5855.0 260.954529 5268.0 261.961395 16691.0 262.969086 6058.0 266.057465 16452.0 271.982635 62097.0 273.641632 4060.0 274.97287 11300.0 275.005951 71706.0 284.06723 8748.0 284.990265 24993.0 285.997375 4437.0 287.977264 125083.0 288.986237 4159.0 303.001068 168620.0 312.985077 124668.0 315.975128 5622.0 329.438477 4616.0 329.987854 10949.0 330.995972 6343773.0 332.565674 6192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122319 PEPMASS=328.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(4-hydroxyphenyl)-4-methylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(O)cc2)c(=O)oc2ccc(Br)cc12 INCHI=InChI=1S/C16H11BrO3/c1-9-13-8-11(17)4-7-14(13)20-16(19)15(9)10-2-5-12(18)6-3-10/h2-8,18H,1H3 INCHIAUX=GUYIOBAUSCWMBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122319 SCANS=19884 58.267712 2169.0 77.025307 2566.0 78.918648 782613.0 82.398621 2837.0 84.99836 2295.0 90.933212 14344.0 92.375793 2798.0 126.414383 2457.0 144.194778 2494.0 168.991394 3250.0 170.945267 13332.0 177.378067 2612.0 192.928329 3545.0 192.989365 5589.0 221.059784 3188.0 232.483521 2260.0 242.986237 4124.0 243.472702 2494.0 280.981812 4937.0 286.970459 3299.0 300.986908 109676.0 308.980072 3895.0 328.982147 664651.0 334.065216 2690.0 337.341705 2280.0 469.760101 2940.0 591.257935 2738.0 622.128601 2626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122320 PEPMASS=352.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(4-hydroxyphenyl)-4-methylchromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(O)cc2)c(=O)oc2ccc(Br)cc12 INCHI=InChI=1S/C16H11BrO3/c1-9-13-8-11(17)4-7-14(13)20-16(19)15(9)10-2-5-12(18)6-3-10/h2-8,18H,1H3 INCHIAUX=GUYIOBAUSCWMBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122320 SCANS=19885 52.257011 2553.0 53.040192 2192.0 73.765289 2574.0 104.285347 2230.0 119.55761 2191.0 124.635582 2285.0 161.455215 2402.0 352.978119 102760.0 353.154602 2451.0 586.88031 2352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122321 PEPMASS=508.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-16(3)36-29(34)26-17(4)31-22-13-20(18-7-10-21(30)11-8-18)14-24(33)28(22)27(26)19-9-12-23(32)25(15-19)35-6-2/h7-12,15-16,20,27,31-32H,5-6,13-14H2,1-4H3 INCHIAUX=KYNXMUCTYHCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122321 SCANS=19886 54.10466 2858.0 60.04084 2921.0 60.545132 3383.0 65.002747 12145.0 71.378853 2326.0 83.013657 3284.0 91.018784 32788.0 92.388496 3960.0 95.013557 15345.0 104.298553 2704.0 108.021652 26314.0 109.0215 3813.0 109.02932 69186.0 111.008636 36186.0 123.00882 19908.0 124.016449 52648.0 137.060501 16388.0 139.003891 6480.0 144.044952 4195.0 149.048111 13729.0 158.06105 39944.0 181.038467 15006.0 202.051285 3899.0 206.118256 6183.0 209.877213 2693.0 231.795456 2681.0 235.925476 4718.0 239.058441 5587.0 240.71637 3496.0 245.070465 2981.0 252.058426 4245.0 254.03743 28364.0 256.061829 4524.0 258.112061 21567.0 268.053955 28461.0 270.069214 148879.0 312.123474 24364.0 314.058838 2837.0 324.122559 3270.0 360.075958 20855.0 361.999908 2737.0 363.07016 3491.0 364.073547 15403.0 370.120453 12763.0 376.073975 41282.0 378.089783 202852.0 390.05368 13026.0 404.070526 35742.0 405.074036 3720.0 508.189606 923525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122322 PEPMASS=510.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-16(3)36-29(34)26-17(4)31-22-13-20(18-7-10-21(30)11-8-18)14-24(33)28(22)27(26)19-9-12-23(32)25(15-19)35-6-2/h7-12,15-16,20,27,31-32H,5-6,13-14H2,1-4H3 INCHIAUX=KYNXMUCTYHCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122322 SCANS=19887 54.488201 2900.0 57.571411 2856.0 63.80159 2761.0 91.544502 3044.0 92.377617 3713.0 104.286484 3153.0 122.059853 53096.0 125.014961 3172.0 132.081436 3639.0 142.763992 3196.0 150.054886 336085.0 158.05983 11115.0 160.039291 17433.0 176.070358 19160.0 178.049759 847871.0 186.054596 5769.0 204.065247 61611.0 208.14711 2912.0 270.067047 5933.0 298.063385 27940.0 316.072998 1068548.0 372.135529 577030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122323 PEPMASS=532.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-16(3)36-29(34)26-17(4)31-22-13-20(18-7-10-21(30)11-8-18)14-24(33)28(22)27(26)19-9-12-23(32)25(15-19)35-6-2/h7-12,15-16,20,27,31-32H,5-6,13-14H2,1-4H3 INCHIAUX=KYNXMUCTYHCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122323 SCANS=19888 54.71331 2867.0 79.787422 2735.0 92.373711 3477.0 100.740791 2551.0 119.803917 3071.0 126.432541 3087.0 136.208862 3702.0 183.183594 3508.0 225.68132 3691.0 294.065674 17783.0 312.077118 3567.0 338.054657 79381.0 469.394836 3590.0 476.122772 95855.0 517.156433 3258.0 532.185608 1536685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122324 PEPMASS=554.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C29H32ClNO5/c1-5-16(3)36-29(34)26-17(4)31-22-13-20(18-7-10-21(30)11-8-18)14-24(33)28(22)27(26)19-9-12-23(32)25(15-19)35-6-2/h7-12,15-16,20,27,31-32H,5-6,13-14H2,1-4H3 INCHIAUX=KYNXMUCTYHCXFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122324 SCANS=19889 50.739052 2372.0 52.657761 2649.0 59.661999 2811.0 65.792877 2678.0 84.934967 2760.0 87.504883 2434.0 100.284157 2694.0 130.729523 3441.0 157.996674 3583.0 206.502182 3254.0 361.681702 2822.0 378.088135 4757.0 415.524902 2625.0 508.191193 30787.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122325 PEPMASS=528.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3,4,5-triethoxyp henyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)N2CCC3(O)CCCCC3C2c2ccc(OC)cc2OC)cc(OCC)c1OCC INCHI=InChI=1S/C30H41NO7/c1-6-36-25-17-20(18-26(37-7-2)28(25)38-8-3)29(32)31-16-15-30(33)14-10-9-11-23(30)27(31)22-13-12-21(34-4)19-24(22)35-5/h12-13,17-19,23,27,33H,6-11,14-16H2,1-5H3 INCHIAUX=TYVRKGHAEUBDFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122325 SCANS=19890 53.039131 3921.0 55.018391 4632.0 56.51799 3472.0 67.054787 83942.0 71.486343 3546.0 73.275848 3072.0 73.281021 3614.0 79.018089 15926.0 79.054573 30169.0 81.070229 17314.0 82.404922 5227.0 83.01313 5164.0 84.228172 4284.0 87.007637 14347.0 91.054283 6797.0 92.384689 3398.0 95.048538 3946.0 97.028313 22155.0 97.064957 24943.0 104.293457 4351.0 105.069931 3472.0 107.012627 3613.0 107.049187 46697.0 107.085876 4233.0 109.028793 4918.0 109.101173 30356.0 111.044128 16926.0 121.064796 14839.0 122.518578 3400.0 123.044212 6982.0 125.023468 57245.0 125.059822 70121.0 129.018799 11634.0 135.044022 20943.0 136.112244 3265.0 137.024612 4961.0 138.92424 3495.0 143.033875 59834.0 151.075485 97222.0 152.010056 3820.0 153.018295 1157204.0 153.02887 44824.0 153.054489 26018.0 157.01326 17772.0 165.01741 4163.0 165.091904 3583.0 171.065063 26651.0 180.029129 17251.0 181.049561 1102057.0 193.050934 6449.0 194.044998 21275.0 199.096298 17966.0 206.044952 12547.0 208.060608 15571.0 209.080933 1876344.0 222.076477 26469.0 234.07579 22613.0 237.112137 1390203.0 242.119843 4389.0 250.106888 47266.0 254.13945 5541.0 257.153259 7438.0 258.077026 4468.0 260.09082 4272.0 270.110596 5446.0 278.138214 93707.0 280.155151 7695.0 285.098236 7502.0 286.106964 25484.0 287.114807 4816.0 288.120728 5669.0 296.129272 7082.0 297.13913 5748.0 298.143463 13386.0 300.12326 23122.0 314.138397 54863.0 315.148041 5225.0 316.153931 5945.0 328.155182 21154.0 342.175232 5368.0 343.176697 26884.0 344.186432 14286.0 372.216797 1394450.0 390.22644 24675.0 508.232483 5707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122326 PEPMASS=550.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3,4,5-triethoxyp henyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C(=O)N2CCC3(O)CCCCC3C2c2ccc(OC)cc2OC)cc(OCC)c1OCC INCHI=InChI=1S/C30H41NO7/c1-6-36-25-17-20(18-26(37-7-2)28(25)38-8-3)29(32)31-16-15-30(33)14-10-9-11-23(30)27(31)22-13-12-21(34-4)19-24(22)35-5/h12-13,17-19,23,27,33H,6-11,14-16H2,1-5H3 INCHIAUX=TYVRKGHAEUBDFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122326 SCANS=19891 74.159737 3987.0 80.202164 3539.0 92.385963 3673.0 148.903519 3809.0 157.985474 4485.0 176.60611 3663.0 199.037186 5566.0 222.804962 2970.0 284.028473 4252.0 312.158844 6112.0 355.368256 3638.0 498.907166 3666.0 504.146912 3839.0 506.222076 3544.0 521.239258 4038.0 550.277588 3865519.0 568.287231 6014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122327 PEPMASS=358.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H19N5O2S/c1-4-11-7-5-6-10(2)13(11)20-12(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=ULGSYLSRXGDBDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122327 SCANS=19892 53.87339 3055.0 57.045391 5521.0 58.995579 4522.0 82.039993 3261.0 84.985611 16097.0 91.054337 5814.0 92.385002 3940.0 93.070038 22122.0 105.069794 15716.0 106.039848 4182.0 107.024002 4412.0 108.055168 11401.0 108.079819 3232.0 110.034431 3109.0 111.043182 4028.0 115.054497 4836.0 117.06945 4636.0 118.664902 4460.0 119.072456 7278.0 120.080727 110414.0 124.050713 17075.0 125.016403 4844.0 130.065216 5837.0 130.076508 2814.0 131.072784 32713.0 131.084793 5807.0 132.080429 5952.0 133.051331 11038.0 133.088287 35961.0 134.096588 26088.0 137.045731 63112.0 139.991257 26183.0 141.069305 4311.0 143.072952 76079.0 144.080627 141583.0 146.060425 4794.0 146.096283 18683.0 147.067551 21463.0 148.075455 43817.0 148.112198 43052.0 149.045563 79266.0 150.053513 109565.0 150.995483 30499.0 151.061249 253901.0 152.02739 4997.0 157.088562 25842.0 158.081543 5327.0 158.096283 156877.0 159.069275 3962.0 159.104034 17147.0 161.045914 13765.0 162.053436 54154.0 163.061188 110552.0 168.022278 59842.0 170.037964 7265.0 174.090988 32662.0 177.022598 3434.0 179.055237 4613.0 181.017654 761396.0 182.024948 6095.0 183.033279 20091.0 186.03302 5185.0 195.033356 2242257.0 197.049377 3610.0 208.130478 3545.0 213.044281 23198.0 222.043152 10588.0 223.028137 2553404.0 236.058609 22746.0 254.121979 3292.0 311.081543 3243.0 340.121216 50669.0 350.658783 3158.0 358.132568 207099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122328 PEPMASS=356.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H19N5O2S/c1-4-11-7-5-6-10(2)13(11)20-12(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=ULGSYLSRXGDBDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122328 SCANS=19893 57.975128 27761.0 60.974838 4814.0 65.013893 3627.0 65.99781 9959.0 68.620216 2718.0 79.024849 3350.0 79.029739 67354.0 92.024696 3898.0 98.869431 2986.0 103.919022 2862.0 106.040703 30066.0 116.319168 2655.0 122.035217 11241.0 124.050583 4445.0 134.023132 42772.0 136.228638 2613.0 138.012939 48269.0 147.030731 17691.0 149.046509 528621.0 152.029037 6391.0 159.092545 2768.0 165.041229 56268.0 172.076462 10506.0 179.002914 151313.0 180.010834 721120.0 181.018661 439123.0 193.017807 20947.0 195.034485 50555.0 206.064163 76874.0 209.420227 5095.0 221.014175 61958.0 223.787552 2639.0 282.135956 69410.0 313.110504 4644.0 332.984253 2957.0 349.723145 3193.0 356.118683 287779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122329 PEPMASS=380.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H19N5O2S/c1-4-11-7-5-6-10(2)13(11)20-12(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=ULGSYLSRXGDBDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122329 SCANS=19894 73.120583 2505.0 92.387222 3251.0 104.29422 3101.0 136.225174 2594.0 140.042419 2666.0 166.733749 3098.0 173.042847 6328.0 204.007339 57963.0 205.015717 2925.0 211.33696 3444.0 212.197861 3012.0 230.060959 6525.0 245.009583 14739.0 315.198242 2612.0 328.035797 2659.0 380.114594 2679995.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122330 PEPMASS=713.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H19N5O2S/c1-4-11-7-5-6-10(2)13(11)20-12(23)8-25-17-21-14-15(22(17)3)18-9-19-16(14)24/h5-7,9H,4,8H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=ULGSYLSRXGDBDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122330 SCANS=19895 56.742809 2772.0 100.44384 2922.0 104.312447 3742.0 104.561447 2786.0 106.433517 2951.0 111.30423 3201.0 115.382027 3798.0 118.682854 3324.0 149.046387 25260.0 151.164566 3147.0 180.01091 34086.0 181.018921 24842.0 206.065323 4029.0 215.598984 3363.0 230.024155 3444.0 245.666336 2823.0 315.631195 2816.0 356.119049 65882.0 400.771729 3255.0 540.471558 2908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122331 PEPMASS=416.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methylphenyl)-4-(phenylcarbonyl)- 3-pyrrolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O INCHI=InChI=1S/C25H21NO5/c1-15-7-6-10-18(13-15)26-22(17-11-12-19(27)20(14-17)31-2)21(24(29)25(26)30)23(28)16-8-4-3-5-9-16/h3-14,22,27,29H,1-2H3 INCHIAUX=CPHZVLHSTZSKKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122331 SCANS=19896 50.015469 88472.0 51.023338 56848.0 53.039101 95796.0 55.018349 32147.0 68.004517 6768.0 68.997757 14066.0 73.765343 6610.0 77.038643 151097.0 81.033752 127931.0 95.049217 493016.0 104.755203 30424.0 105.033493 21928402.0 105.312943 27029.0 108.081078 8463.0 113.500603 6368.0 117.033371 16063.0 118.06498 46254.0 118.661491 9207.0 129.03331 208836.0 136.219437 7759.0 145.028137 99124.0 153.069458 15056.0 157.028366 43866.0 157.985306 9747.0 158.060745 32798.0 175.038437 57830.0 177.054504 336030.0 181.064987 13678.0 186.054398 57065.0 203.033691 10171.0 204.065292 311395.0 204.085861 14320.0 208.411575 25504.0 213.091049 158061.0 221.060471 29739.0 224.009033 6914.0 264.101471 943082.0 279.859222 9990.0 281.080383 10934501.0 282.307404 8324.0 292.096466 406498.0 294.111481 35948.0 309.074371 45658.0 339.69812 6895.0 342.615814 7715.0 370.142059 8311.0 376.49939 6543.0 416.149323 26519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122332 PEPMASS=414.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methylphenyl)-4-(phenylcarbonyl)- 3-pyrrolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O INCHI=InChI=1S/C25H21NO5/c1-15-7-6-10-18(13-15)26-22(17-11-12-19(27)20(14-17)31-2)21(24(29)25(26)30)23(28)16-8-4-3-5-9-16/h3-14,22,27,29H,1-2H3 INCHIAUX=CPHZVLHSTZSKKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122332 SCANS=19897 52.778011 8760.0 65.002792 12873.0 77.014214 10015.0 79.691559 9191.0 91.018806 54041.0 92.397911 13232.0 100.011147 8852.0 101.039963 64159.0 104.310852 10305.0 105.557068 9037.0 106.066307 59663.0 108.021744 529561.0 109.029533 12545.0 111.008476 32356.0 117.237488 8525.0 119.013908 54882.0 120.021919 10142.0 121.029289 39184.0 123.008812 56512.0 123.045143 157986.0 124.016632 369213.0 127.044212 11170.0 129.034866 14421.0 132.021912 32974.0 133.029602 374550.0 137.024704 132652.0 139.039963 9694.0 143.014252 11295.0 145.029617 294199.0 147.045166 123382.0 148.016693 9669.0 151.003738 41585.0 160.016953 67269.0 161.024597 1390954.0 165.019669 15323.0 165.071304 165682.0 167.050415 13753.0 169.065506 14730.0 175.039902 59740.0 176.062988 142078.0 177.071106 185972.0 180.059128 12228.0 181.066574 32634.0 182.073212 29227.0 193.066193 557638.0 195.045441 1688663.0 197.060257 12255.0 208.053192 186790.0 208.787384 9620.0 209.061157 1694539.0 210.069 3304281.0 210.088959 122040.0 211.293884 13978.0 219.045975 42669.0 220.053131 35609.0 221.061096 2867667.0 222.068604 35295.0 223.040985 73247.0 223.076416 59616.0 225.05603 21177.0 225.077164 13261.0 225.09288 55610.0 236.047913 51131.0 237.056122 7390725.0 238.063858 11439072.0 240.103287 38019.0 242.056839 10027.0 249.055481 195652.0 249.081573 13198.0 253.08728 861195.0 262.08844 11174.0 264.044342 15137.0 265.050842 741980.0 266.058563 539534.0 281.082275 147508.0 322.073608 11520.0 370.106628 20855.0 374.066559 10020.0 399.111969 252559.0 411.929016 11835.0 414.135223 19004796.0 416.299255 9622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122333 PEPMASS=438.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(3-methylphenyl)-4-(phenylcarbonyl)- 3-pyrrolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O INCHI=InChI=1S/C25H21NO5/c1-15-7-6-10-18(13-15)26-22(17-11-12-19(27)20(14-17)31-2)21(24(29)25(26)30)23(28)16-8-4-3-5-9-16/h3-14,22,27,29H,1-2H3 INCHIAUX=CPHZVLHSTZSKKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122333 SCANS=19898 60.539909 2276.0 73.95607 2547.0 82.401382 3662.0 103.820312 2422.0 120.659012 2585.0 136.216583 2821.0 142.199173 3166.0 157.493301 2459.0 189.175201 2501.0 195.065155 9493.0 228.094772 2798.0 258.431244 2933.0 314.077423 21163.0 428.123413 2644.0 438.130829 668031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122334 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3',5'-Triiodo-L-thyronine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122334 SCANS=19899 50.173111 96787.0 55.018478 116378.0 57.378132 113881.0 58.650921 114357.0 64.875526 101457.0 65.039124 688859.0 65.515244 110793.0 66.046959 245597.0 77.038857 111793.0 79.018623 180276.0 80.050049 155268.0 89.039001 240481.0 90.046867 691464.0 91.054909 187578.0 92.026154 1565356.0 93.03405 166826.0 94.041893 260831.0 99.276466 115138.0 102.046806 114085.0 104.04982 1519890.0 105.03373 558287.0 105.057617 1536965.0 107.013298 158169.0 107.087578 116439.0 112.886673 103457.0 115.054466 233137.0 117.057404 6200186.0 118.065178 1218657.0 128.062088 1062882.0 132.020645 890678.0 133.052032 235460.0 141.069611 2400403.0 142.066742 136422.0 142.077637 819195.0 143.073334 170335.0 152.061798 1734669.0 153.069427 857908.0 154.064728 423782.0 155.049393 845536.0 156.057236 865955.0 160.015411 768880.0 168.056992 473467.0 168.080841 1103826.0 169.06456 3478102.0 169.08905 174149.0 170.05809 198307.0 170.072479 1923830.0 178.935242 241996.0 180.056824 911064.0 180.080765 592141.0 180.635117 112417.0 181.064499 2579557.0 182.073517 216614.0 183.044281 658229.0 184.051712 9483316.0 187.038376 240868.0 196.053482 197584.0 196.075134 2371217.0 197.059509 18336216.0 197.080124 621334.0 198.067307 13373565.0 201.054382 159293.0 206.060837 172559.0 206.92926 440397.0 207.068253 490893.0 208.052368 1734519.0 208.073425 340710.0 209.059753 641359.0 210.070221 962295.0 211.038696 4085827.0 212.046661 1506937.0 213.054001 455473.0 216.951004 1891956.0 219.937683 2497437.0 223.062469 655091.0 224.07019 7721922.0 225.054352 2061599.0 225.078461 4174717.0 226.062286 807871.0 228.041367 248812.0 232.945618 2540603.0 234.924515 1602986.0 236.047073 222121.0 237.054276 687363.0 242.953003 418969.0 243.962372 454779.0 245.940475 248696.0 253.048248 772432.0 254.056213 975948.0 259.956329 5815695.0 259.985962 233968.0 286.920258 252602.0 287.796722 113679.0 295.96936 752006.0 306.961365 743306.0 309.947327 164410.0 322.954559 1554389.0 323.961395 918897.0 324.971069 1808216.0 334.955688 214744.0 335.963165 433635.0 338.950592 183601.0 349.967041 233385.0 350.974335 1119041.0 351.980103 177938.0 352.966217 227988.0 358.84256 255358.0 362.950928 215320.0 380.959869 185002.0 437.852478 145713.0 450.868835 2932432.0 451.875061 482513.0 462.864197 168086.0 464.847534 198198.0 465.854828 569063.0 477.880768 154712.0 478.887573 2366307.0 507.865906 9669988.0 552.978027 125813.0 587.046448 126380.0 592.759155 1903838.0 605.790894 37209420.0 632.561829 124357.0 634.772095 832037.0 651.796753 2439693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122335 PEPMASS=649.783 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3',5'-Triiodo-L-thyronine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122335 SCANS=19900 59.206848 44647.0 72.008904 2686846.0 89.032043 49266.0 99.11087 53175.0 104.336197 57793.0 106.659103 47436.0 108.996071 43776.0 113.733917 46666.0 126.531647 78277.0 126.905128 75283336.0 127.279999 68259.0 168.36171 53413.0 267.834442 49756.0 303.420868 197301.0 350.976654 64056.0 398.837738 96342.0 448.853455 1382887.0 477.881042 76032.0 505.851044 1056126.0 522.878784 498681.0 576.766663 249547.0 632.757385 3818491.0 649.783081 2556682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122336 PEPMASS=685.759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3',5'-Triiodo-L-thyronine CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122336 SCANS=19901 62.827011 3372.0 70.716209 2776.0 72.008789 61316.0 75.876137 3167.0 98.05558 3728.0 111.240181 3351.0 126.905113 1796479.0 448.854309 14463.0 505.851105 4596.0 522.87793 22384.0 576.763611 5229.0 632.757019 97087.0 649.783508 239214.0 710.136658 3479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122337 PEPMASS=443.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-adamantanylphenyl)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 INCHI=InChI=1S/C28H30N2O3/c31-26(30-25(27(32)33)12-21-16-29-24-4-2-1-3-23(21)24)20-5-7-22(8-6-20)28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,16-19,25,29H,9-15H2,(H,30,31)(H,32,33) INCHIAUX=TXXWXESCAGCJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122337 SCANS=19902 52.23587 2809.0 79.054314 5394.0 81.069962 12887.0 90.976463 6329.0 91.054367 59845.0 93.069893 11215.0 95.08548 6994.0 105.069679 7419.0 107.084923 4424.0 115.054062 4301.0 117.069633 17842.0 118.064774 4062.0 119.085327 19277.0 129.069672 28292.0 130.065002 58070.0 131.085449 32292.0 132.080734 60700.0 135.116806 31453.0 141.069412 14055.0 142.064621 4274.0 143.085403 21650.0 145.101181 4589.0 146.059677 18409.0 155.085327 36733.0 157.101517 5761.0 159.091476 343398.0 161.366776 3392.0 169.100891 32457.0 170.059875 6098.0 183.116302 16341.0 188.070374 16842.0 208.406784 6551.0 208.427689 10074.0 211.147064 21624.0 238.185211 3590.0 239.142624 4859097.0 240.10527 4042.0 256.169861 3884.0 278.684052 3879.0 397.22641 110780.0 425.221039 39183.0 443.232025 452020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122338 PEPMASS=441.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-adamantanylphenyl)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 INCHI=InChI=1S/C28H30N2O3/c31-26(30-25(27(32)33)12-21-16-29-24-4-2-1-3-23(21)24)20-5-7-22(8-6-20)28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,16-19,25,29H,9-15H2,(H,30,31)(H,32,33) INCHIAUX=TXXWXESCAGCJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122338 SCANS=19903 66.761864 3553.0 68.995422 4098.0 73.974907 2936.0 104.312271 2667.0 116.050407 96917.0 118.684097 2816.0 130.065781 16460.0 136.247086 3143.0 142.066177 21297.0 154.993088 4654.0 157.077423 2678.0 158.015594 3475.0 162.527954 3040.0 167.048355 3053.0 174.954437 3315.0 185.070572 4246.0 209.185364 12333.0 238.300339 3409.0 250.160248 16941.0 254.154617 219354.0 254.985596 4692.0 255.138535 39500.0 266.154114 12526.0 268.17038 197883.0 280.170013 11543.0 294.149628 113918.0 298.143768 5630.0 300.158966 3372.0 304.984589 3956.0 312.160461 122136.0 354.185242 4523.0 354.981354 15268.0 379.217987 5414.0 397.228271 94824.0 420.970306 14094.0 440.984283 26865.0 441.217834 1130779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122339 PEPMASS=465.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-adamantanylphenyl)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 INCHI=InChI=1S/C28H30N2O3/c31-26(30-25(27(32)33)12-21-16-29-24-4-2-1-3-23(21)24)20-5-7-22(8-6-20)28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,16-19,25,29H,9-15H2,(H,30,31)(H,32,33) INCHIAUX=TXXWXESCAGCJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122339 SCANS=19904 50.262192 2385.0 50.840031 2732.0 51.02327 3818.0 52.02676 2896.0 57.137081 2451.0 65.194923 3582.0 66.372101 2763.0 66.75618 4233.0 73.96701 2631.0 78.248901 2631.0 83.366493 2638.0 88.99659 5262.0 98.415581 2617.0 100.344673 3022.0 105.062492 3878.0 105.069794 61232.0 106.073097 41318.0 107.076553 5962.0 138.993958 3279.0 140.991333 129216.0 141.003571 6580.0 141.994614 77355.0 142.997025 16177.0 146.166992 2840.0 181.072983 26126.0 182.057602 3427.0 184.442764 3415.0 239.142365 29074.0 315.077393 17297.0 316.08139 13160.0 360.098969 16001.0 361.104034 21624.0 465.21402 2347946.0 492.072723 3358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122340 PEPMASS=883.444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-adamantanylphenyl)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 INCHI=InChI=1S/C28H30N2O3/c31-26(30-25(27(32)33)12-21-16-29-24-4-2-1-3-23(21)24)20-5-7-22(8-6-20)28-13-17-9-18(14-28)11-19(10-17)15-28/h1-8,16-19,25,29H,9-15H2,(H,30,31)(H,32,33) INCHIAUX=TXXWXESCAGCJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122340 SCANS=19905 61.525639 3668.0 63.63488 3516.0 64.690857 4170.0 66.764 3854.0 73.979233 5385.0 80.659081 3604.0 82.424782 4505.0 83.69368 3584.0 113.002296 3491.0 116.050331 128269.0 118.695374 4024.0 130.065872 21502.0 142.065765 23776.0 203.77092 3999.0 225.260208 3756.0 250.159958 22340.0 254.154785 226662.0 254.184998 8931.0 255.138336 40652.0 266.155731 8282.0 268.170166 213107.0 280.170197 9704.0 294.149506 122844.0 298.144806 7764.0 312.160156 130963.0 379.216766 6781.0 397.227783 96480.0 441.217926 2021011.0 710.305847 3966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122341 PEPMASS=389.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Br)c1 INCHI=InChI=1S/C16H12BrN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=BXXKQDBEWQIUBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122341 SCANS=19906 54.459301 3054.0 55.598301 2469.0 74.730713 3138.0 77.039223 2817.0 84.6605 3340.0 92.075577 3562.0 92.368668 3444.0 93.057167 3964.0 104.049332 56751.0 104.27446 3486.0 105.033218 21774.0 105.05719 30765.0 118.640457 2894.0 123.067703 3509.0 132.044373 2991491.0 133.052231 67611.0 136.194153 3302.0 145.039322 4295.0 147.054977 7451.0 150.054886 733766.0 162.000671 22370.0 171.975296 4673.0 172.075851 31002.0 173.645264 2943.0 179.026825 4489.0 183.975388 62709.0 191.027176 735281.0 203.674637 3152.0 216.833176 3464.0 219.022079 2749733.0 244.09227 3161.0 283.367188 3266.0 328.706482 3527.0 389.990234 163190.0 390.098206 86430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122342 PEPMASS=387.976 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Br)c1 INCHI=InChI=1S/C16H12BrN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=BXXKQDBEWQIUBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122342 SCANS=19907 57.975151 183600.0 73.952408 3825.0 77.1586 2650.0 78.918663 369145.0 83.448677 2894.0 92.376831 4555.0 104.288078 4009.0 106.898277 2659.0 117.045967 3526.0 118.652023 3080.0 130.052872 2876.0 136.201401 2527.0 145.040787 151647.0 161.035461 19830.0 169.961105 6759.0 176.005463 19802.0 177.012863 264425.0 189.012787 149556.0 190.038742 17579.0 191.028564 121890.0 194.956329 485966.0 209.886093 5135.0 217.007675 163207.0 234.067535 120016.0 248.586243 2688.0 278.057434 5319.0 313.9935 1405417.0 387.976074 114579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122343 PEPMASS=411.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1cccc(Br)c1 INCHI=InChI=1S/C16H12BrN3O2S/c17-10-4-3-5-11(8-10)18-14(21)9-23-16-19-13-7-2-1-6-12(13)15(22)20-16/h1-8H,9H2,(H,18,21)(H,19,20,22) INCHIAUX=BXXKQDBEWQIUBN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122343 SCANS=19908 50.11129 2314.0 54.084 2180.0 62.713009 2579.0 64.572456 2430.0 66.733109 3299.0 67.617371 2438.0 82.389229 3117.0 100.554832 2751.0 102.219528 2520.0 104.271797 3909.0 112.020439 2872.0 131.33345 2582.0 132.044479 31483.0 133.04776 3343.0 150.055008 9478.0 191.028793 2789.0 215.024902 5045.0 219.021851 10517.0 241.003815 35541.0 267.00885 3041.0 294.582001 2798.0 411.465515 21290.0 411.971832 1489288.0 412.459412 3396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122344 PEPMASS=343.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)c(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O4/c1-4-10-14-13(9(7-18)16(19)25-17(14)21-20-10)8-5-11(23-2)15(22)12(6-8)24-3/h5-6,13,22H,4,19H2,1-3H3,(H,20,21) INCHIAUX=JUPMMNDREQFFNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122344 SCANS=19909 56.05006 11541.0 65.038963 5308.0 71.060692 26876.0 73.945099 2728.0 75.044228 3222.0 78.033974 5828.0 79.029671 26759.0 79.054283 4362.0 80.049873 6212.0 81.045189 3689.0 85.039528 5672.0 89.038528 3414.0 91.054283 7030.0 92.049477 4194.0 92.382782 3679.0 93.044617 3253.0 95.048958 6636.0 96.043983 4047.0 97.039581 15428.0 98.059937 7654.0 105.044617 6221.0 106.039879 44414.0 106.065269 3513.0 107.024117 5331.0 107.048927 5228.0 109.028214 4455.0 110.035004 3301.0 111.054909 4432.0 112.062988 3799.0 113.070793 51590.0 116.049263 12876.0 118.039978 13959.0 118.064857 30113.0 119.048798 14997.0 119.059464 5811.0 123.044281 12557.0 123.055191 47755.0 124.061829 10367.0 125.070847 85078.0 129.069244 10803.0 131.048416 3168.0 132.056107 3360.0 133.051224 16980.0 134.034775 21233.0 134.059952 14602.0 134.071136 15416.0 135.054565 3666.0 136.050186 15809.0 138.030731 13832.0 138.066055 14609.0 140.046936 21714.0 142.052521 17627.0 143.035248 5233.0 144.019058 21314.0 144.044128 6894.0 144.08046 4020.0 145.039795 7029.0 145.064682 11487.0 146.006012 3250.0 146.059906 26683.0 147.043762 14519.0 150.030396 6179.0 153.054428 111846.0 155.070175 40512.0 157.076233 5695.0 160.062546 3541.0 161.0457 128585.0 161.07048 12206.0 162.029907 7084.0 162.054642 16272.0 162.067429 5688.0 163.063568 4066.0 164.046982 4112.0 164.081345 39802.0 165.04097 5722.0 167.070099 6938.0 170.047012 116541.0 170.060135 8683.0 172.03743 5558.0 172.075836 3723.0 173.071121 17053.0 174.053833 106436.0 174.071808 4010.0 174.078018 9814.0 175.037704 24269.0 180.06546 16457.0 182.047409 5803.0 182.082169 6735.0 185.070862 28928.0 186.079269 4481.0 187.047485 27275.0 187.08638 14496.0 188.057526 14305.0 188.09491 25963.0 189.076736 994412.0 190.049469 4485.0 190.082611 16065.0 191.057037 11219.0 191.080902 13848.0 198.041122 61918.0 199.062561 14954.0 199.085983 17622.0 200.034698 6044.0 200.070221 7474.0 201.065598 50450.0 202.07283 57670.0 203.08075 6104.0 204.065598 4370.0 205.062775 5370.0 205.084747 11455.0 206.044327 3806.0 206.082962 3948.0 207.065933 40936.0 209.070908 3433.0 210.041275 7224.0 210.895172 3497.0 212.08432 5415.0 213.064758 11797.0 214.05069 5459.0 214.073471 12210.0 215.057022 38495.0 215.081421 33334.0 216.050827 49686.0 216.088531 73613.0 217.059952 13183.0 217.096695 89886.0 218.080551 16586.0 218.101929 3894.0 219.076126 20301.0 220.109009 32223.0 222.073944 13401.0 226.09787 7266.0 227.057739 52782.0 227.080811 5986.0 228.065216 5766.0 229.060989 14337.0 230.084366 70873.0 231.053497 6966.0 231.075775 202408.0 232.059402 4560.0 232.0849 13647.0 233.055527 30350.0 233.091614 112250.0 234.062317 11912.0 234.099655 4161.0 236.081711 7574.0 237.087799 10399.0 240.075333 15157.0 241.061066 5981.0 242.091461 5954.0 243.076584 13565.0 244.059525 31057.0 244.083878 93372.0 245.066986 18711.0 245.09169 94825.0 246.075867 14926.0 247.070999 66631.0 247.106842 35428.0 248.078888 19800.0 249.086441 32160.0 249.118576 4109.0 254.058319 3328.0 254.091782 19253.0 255.039246 5076.0 255.073242 4013.0 255.099579 31181.0 258.087036 5936.0 260.090942 62736.0 261.086517 104414.0 262.093964 62720.0 263.100494 4872.0 265.084137 16299.0 268.070465 5301.0 268.101654 4230.0 271.070129 13140.0 271.104919 5520.0 272.066711 13451.0 272.102386 13683.0 277.117645 1571088.0 278.124542 28666.0 282.050415 4670.0 282.083832 3640.0 283.093353 7241.0 284.102814 5201.0 286.082397 4433.0 288.097168 23565.0 297.09726 13294.0 298.117065 3975.0 300.095367 6629.0 301.105713 7452.0 303.120392 17867.0 311.112823 13149.0 312.119263 4487.0 316.128235 196098.0 323.881348 3269.0 326.113495 25119.0 328.117004 3630.0 343.139282 1166557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122345 PEPMASS=365.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)c(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O4/c1-4-10-14-13(9(7-18)16(19)25-17(14)21-20-10)8-5-11(23-2)15(22)12(6-8)24-3/h5-6,13,22H,4,19H2,1-3H3,(H,20,21) INCHIAUX=JUPMMNDREQFFNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122345 SCANS=19910 68.484589 2354.0 84.213547 2175.0 92.38253 3092.0 104.296066 2722.0 154.393021 2567.0 158.091583 2368.0 208.439911 2237.0 220.649063 2472.0 233.274429 3181.0 274.742249 2210.0 296.421753 2523.0 312.517792 2317.0 365.121033 841441.0 368.26709 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122346 PEPMASS=341.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1[nH]nc2c1C(c1cc(OC)c(O)c(OC)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H18N4O4/c1-4-10-14-13(9(7-18)16(19)25-17(14)21-20-10)8-5-11(23-2)15(22)12(6-8)24-3/h5-6,13,22H,4,19H2,1-3H3,(H,20,21) INCHIAUX=JUPMMNDREQFFNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122346 SCANS=19911 55.929359 2810.0 64.550217 2512.0 65.014099 154757.0 73.97522 2735.0 82.422157 2665.0 89.014259 25382.0 92.403427 3090.0 95.013763 2753.0 98.514702 2196.0 104.050011 2831.0 105.475113 2084.0 115.029663 2995.0 119.047737 2447.0 123.008621 17100.0 132.019882 10529.0 134.328629 2562.0 136.050797 2530.0 139.003616 3820.0 150.019272 25268.0 156.034256 2699.0 159.03009 3070.0 159.044479 3474.0 160.051575 32665.0 161.060501 3975.0 172.026581 3371.0 179.112335 2270.0 185.046799 4807.0 187.062134 85466.0 189.054855 12600.0 189.070175 4375.0 199.014877 4685.0 200.022705 3940.0 200.071396 5689.0 201.062943 2299.0 213.066696 3772.0 217.061295 12941.0 226.049545 4004.0 227.094391 3129.0 228.076477 28503.0 229.061523 15715.0 239.034454 3587.0 241.062622 3434.0 245.056473 52254.0 246.063324 17415.0 255.078354 5495.0 256.072937 23347.0 257.056824 9385.0 259.07132 3132.0 260.080505 10927.0 261.086914 18417.0 275.10202 11696.0 284.067352 79301.0 294.132446 2933.0 310.069733 17148.0 311.078491 71564.0 325.092865 29616.0 326.101624 59613.0 341.125244 612028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122347 PEPMASS=556.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1 ,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C33H32ClNO5/c1-3-39-29-19-23(11-14-27(29)36)31-30(33(38)40-16-15-21-7-5-4-6-8-21)20(2)35-26-17-24(18-28(37)32(26)31)22-9-12-25(34)13-10-22/h4-14,19,24,31,35-36H,3,15-18H2,1-2H3 INCHIAUX=WPCIETQUBPSGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122347 SCANS=19912 78.964157 2753.0 83.013283 2874.0 91.01857 17866.0 91.515892 3158.0 94.400703 3139.0 95.013458 14773.0 106.065918 15436.0 108.021767 22973.0 109.029343 70936.0 111.008743 32004.0 118.667084 3516.0 120.809853 3778.0 123.008583 19002.0 124.016403 52891.0 137.060486 17441.0 139.003296 5952.0 147.573303 3445.0 148.956924 6204.0 150.055481 10140.0 158.061478 41684.0 164.003754 3769.0 208.994614 8287.0 239.058807 15637.0 240.065094 6518.0 245.069489 4569.0 252.060257 7244.0 254.037949 21116.0 255.04512 5301.0 256.059509 3384.0 268.053406 15922.0 270.069153 339164.0 296.049652 3694.0 298.026611 3949.0 306.114197 15877.0 314.060638 6683.0 326.148926 3393.0 352.916443 3036.0 353.547424 3591.0 360.079834 17282.0 360.124207 32899.0 364.073975 23584.0 372.121796 6979.0 376.07486 67706.0 378.090454 207637.0 385.374756 4447.0 388.073425 12027.0 390.053925 15185.0 404.06958 73479.0 408.134613 3821.0 418.121521 16583.0 434.115875 6885.0 498.147858 4927.0 512.129517 3915.0 556.189758 1154735.0 755.488708 3319.0 820.906982 5047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122348 PEPMASS=558.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1 ,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C33H32ClNO5/c1-3-39-29-19-23(11-14-27(29)36)31-30(33(38)40-16-15-21-7-5-4-6-8-21)20(2)35-26-17-24(18-28(37)32(26)31)22-9-12-25(34)13-10-22/h4-14,19,24,31,35-36H,3,15-18H2,1-2H3 INCHIAUX=WPCIETQUBPSGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122348 SCANS=19913 53.03896 6987.0 66.115051 3663.0 68.640121 3457.0 73.955368 3189.0 79.054352 19978.0 81.033173 3493.0 94.064842 5570.0 103.05426 18892.0 105.069878 198270.0 117.057068 6095.0 122.059921 137271.0 125.014992 7803.0 130.066055 3904.0 132.044357 18302.0 132.080688 22914.0 134.059891 5639.0 143.054611 3251.0 150.05484 786002.0 158.059814 16019.0 160.039139 53549.0 160.075439 6044.0 176.070786 44333.0 178.049728 1907315.0 186.05513 28451.0 191.057312 8384.0 204.065445 147920.0 204.085892 6661.0 215.025085 15070.0 219.874374 3531.0 220.204346 3056.0 222.074722 5964.0 228.056671 3980.0 270.067383 43760.0 272.047363 4757.0 274.060974 4703.0 298.062134 68093.0 305.031281 3620.0 316.072906 1572256.0 344.871277 5064.0 420.135254 2192816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122349 PEPMASS=580.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1 ,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C33H32ClNO5/c1-3-39-29-19-23(11-14-27(29)36)31-30(33(38)40-16-15-21-7-5-4-6-8-21)20(2)35-26-17-24(18-28(37)32(26)31)22-9-12-25(34)13-10-22/h4-14,19,24,31,35-36H,3,15-18H2,1-2H3 INCHIAUX=WPCIETQUBPSGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122349 SCANS=19914 55.349411 3207.0 57.551689 3046.0 79.968307 3470.0 82.402252 3172.0 92.384521 3225.0 96.75766 3135.0 105.069702 7082.0 134.616074 3213.0 136.213058 3039.0 297.287659 3375.0 329.104584 4138.0 476.118958 5052.0 551.146667 5994.0 580.185364 4840470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122350 PEPMASS=602.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1 ,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)ccc1O INCHI=InChI=1S/C33H32ClNO5/c1-3-39-29-19-23(11-14-27(29)36)31-30(33(38)40-16-15-21-7-5-4-6-8-21)20(2)35-26-17-24(18-28(37)32(26)31)22-9-12-25(34)13-10-22/h4-14,19,24,31,35-36H,3,15-18H2,1-2H3 INCHIAUX=WPCIETQUBPSGIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122350 SCANS=19915 61.259159 2346.0 66.753326 3132.0 84.191658 2817.0 103.744522 2811.0 104.30394 3292.0 108.675377 2951.0 121.313744 2595.0 220.685699 3149.0 270.069641 13642.0 378.091187 6409.0 530.377258 2748.0 556.190247 44246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122351 PEPMASS=481.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122351 SCANS=19916 55.272869 2581.0 57.0341 64956.0 57.564789 2801.0 63.023449 14990.0 65.002853 27880.0 68.997726 3042.0 82.039703 2573.0 83.013557 32864.0 89.691689 2588.0 92.384361 3523.0 93.034721 4981.0 95.013733 14096.0 104.289833 3491.0 107.013802 42691.0 109.029579 6807.0 111.008858 13202.0 121.029587 31026.0 123.008598 10857.0 123.045898 3250.0 124.016617 50920.0 125.024513 349527.0 134.037247 12301.0 135.045242 5579.0 136.219223 3389.0 137.024521 19378.0 139.003647 5626.0 139.04007 5786.0 145.028519 8934.0 146.037445 31312.0 147.008972 10605.0 147.045212 12847.0 149.024765 20208.0 150.031998 4495.0 151.003738 112549.0 151.040329 3754.0 152.011551 125970.0 153.019531 17492.0 158.037018 3297.0 159.04538 23726.0 161.023529 4066.0 161.060959 10191.0 162.03241 3773.0 163.003525 4946.0 163.040573 11390.0 164.048019 18213.0 165.018402 9786.0 169.014038 12920.0 171.044724 4675.0 174.032822 3421.0 175.039597 5865.0 177.019699 3815.0 178.998886 69302.0 179.070816 4068.0 183.045349 4341.0 185.061966 4232.0 185.411499 3477.0 187.040878 25598.0 189.055847 6196.0 191.034897 6558.0 199.040695 6433.0 201.055847 13517.0 211.039764 12463.0 211.300003 3528.0 213.05603 11234.0 214.028503 2903.0 215.035217 14136.0 216.042572 6706.0 227.034988 16132.0 229.050964 12766.0 230.059341 3270.0 240.044052 2994.0 245.044952 3552.0 255.03009 22604.0 256.038544 3700.0 257.045685 25365.0 258.053772 4748.0 273.040344 29871.0 283.025787 19696.0 284.033356 6647.0 285.039856 3315.0 301.035217 169059.0 302.043762 10912.0 317.06723 4439.0 435.109772 10734.0 437.125732 3393.0 451.106171 21191.0 453.119171 88456.0 463.104187 38765.0 481.114136 390650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122352 PEPMASS=481.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122352 SCANS=19917 50.334919 3458.0 57.034191 132198.0 57.472851 2782.0 63.023689 23767.0 65.002983 51385.0 65.380203 3039.0 68.997818 15139.0 69.741821 2719.0 79.951828 2835.0 81.034393 6636.0 83.01368 80042.0 92.411263 2975.0 93.034218 18634.0 95.01387 38997.0 96.00856 3317.0 96.747513 3069.0 107.013878 80097.0 108.021629 6696.0 109.029228 20357.0 110.000473 3559.0 111.00898 24925.0 119.013657 2949.0 119.050148 3260.0 121.029358 60463.0 123.008621 21261.0 123.045059 11586.0 124.016487 119763.0 125.024391 773935.0 128.011627 2907.0 131.050446 4059.0 134.037491 23133.0 135.008072 3924.0 135.045471 13449.0 136.263901 4257.0 137.024277 32304.0 139.003891 17057.0 139.039886 18893.0 143.050476 6612.0 145.029404 27718.0 146.037292 72909.0 147.008804 16648.0 147.044983 28789.0 147.990387 2879.0 148.016663 4454.0 149.024445 55846.0 149.060806 13802.0 150.031921 14507.0 151.003616 219980.0 151.039902 4653.0 152.011414 273903.0 153.019577 34577.0 159.045181 40854.0 161.024033 12331.0 161.060638 19296.0 162.032364 3220.0 163.004257 6397.0 163.039886 19801.0 164.047958 33299.0 165.019318 17526.0 166.998489 4335.0 167.050278 4878.0 169.014587 16489.0 171.045044 16783.0 173.060608 6393.0 174.032379 16321.0 175.039825 18681.0 177.019485 13219.0 177.056702 3811.0 178.998428 167150.0 179.071472 18122.0 183.044968 17041.0 185.060867 18208.0 187.040085 52524.0 188.047775 14548.0 189.055878 18874.0 191.035416 16378.0 192.041931 3929.0 199.040054 14647.0 201.056152 28539.0 203.035782 3666.0 205.052048 5041.0 211.041336 23248.0 212.046127 4431.0 213.056137 17901.0 214.028244 3894.0 215.034866 37153.0 216.042358 14010.0 217.050186 4388.0 227.035553 25247.0 228.040558 3327.0 229.049911 33142.0 230.058029 5130.0 231.066193 4945.0 239.035049 4295.0 240.043243 4104.0 241.049271 4126.0 243.029892 4786.0 245.045776 5502.0 255.03035 35509.0 256.037842 6356.0 257.045685 64197.0 258.054291 16361.0 273.040833 61571.0 274.050262 6253.0 283.025604 30482.0 284.032654 20832.0 285.041199 6376.0 301.035492 323256.0 302.041412 23103.0 317.068604 5019.0 355.082123 13696.0 419.114136 5300.0 423.107727 12205.0 433.089905 5749.0 435.109406 27567.0 437.123962 21091.0 445.096863 3780.0 445.632172 3390.0 451.104553 49864.0 453.119812 192100.0 463.104492 110580.0 481.114716 766079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122353 PEPMASS=483.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122353 SCANS=19918 51.544399 3032.0 52.84449 3410.0 53.03904 5036.0 55.018349 5930.0 60.932178 3096.0 65.038902 32534.0 67.018288 36791.0 68.678963 2952.0 68.997391 42307.0 69.033798 13196.0 79.054443 14961.0 81.124397 2855.0 83.013184 3443.0 89.038841 5862.0 91.054337 58667.0 93.033661 5417.0 94.041161 4394.0 95.049263 5549.0 97.028503 6815.0 102.046471 33263.0 103.054222 98991.0 104.28492 3518.0 105.033524 20890.0 105.069702 17245.0 107.048943 26206.0 109.028397 12612.0 111.007698 12714.0 111.044006 44925.0 111.185028 2964.0 117.033501 7340.0 118.041817 3337.0 118.668961 3978.0 119.049103 58445.0 121.01899 3080.0 121.028397 91319.0 121.06485 24949.0 122.036179 20094.0 123.043953 35978.0 124.051979 32732.0 127.038658 12102.0 129.068939 3941.0 130.041382 62157.0 130.05127 5318.0 131.049194 284001.0 132.057327 4400.0 133.028534 77630.0 133.064758 12395.0 134.036102 6686.0 135.044128 50417.0 137.059723 253269.0 139.039047 47838.0 141.069275 3672.0 145.064667 13132.0 146.036255 21137.0 146.301804 3457.0 147.044037 201082.0 149.023376 204846.0 149.059586 93084.0 150.067703 62025.0 151.036865 3404.0 151.075333 6813.0 152.062027 4625.0 153.018219 724743.0 154.025848 5367.0 155.048935 7008.0 157.06546 11555.0 157.970505 4567.0 157.985153 3519.0 159.044418 43419.0 161.023224 4142.0 161.059464 66792.0 162.06752 154351.0 163.038788 7050.0 163.075333 181887.0 165.018188 4451.0 165.054825 6820.0 165.069992 13977.0 167.033981 63099.0 167.086136 12483.0 169.064651 6776.0 171.02919 30094.0 171.043793 4889.0 173.059509 26539.0 175.039047 5144.0 177.0186 4927.0 177.054611 42279.0 177.070328 11912.0 179.03476 7295.0 179.070221 19135.0 179.085983 4474.0 180.07756 28375.0 181.064819 18184.0 182.07132 4868.0 183.043716 15581.0 183.079819 4898.0 185.059418 13083.0 187.038651 17953.0 189.054565 3455.0 193.064545 3848.0 194.071381 5389.0 195.028641 210826.0 195.080658 24937.0 197.059738 14765.0 199.041 4071.0 199.075821 4255.0 201.054382 46978.0 203.034119 19425.0 205.064117 10600.0 209.060303 4648.0 210.067368 13145.0 211.039078 6068.0 211.07576 20991.0 212.047592 3484.0 213.054443 64925.0 221.059723 16216.0 222.066879 4151.0 223.0755 22751.0 225.053909 5530.0 227.03363 16240.0 227.068573 4431.0 229.049484 86539.0 231.064575 7880.0 233.06073 4281.0 235.076111 5678.0 237.054459 19585.0 238.061783 6100.0 239.033936 3986.0 239.070007 22686.0 241.048935 51372.0 242.057632 20044.0 243.064743 4393.0 251.069824 39081.0 253.085632 13199.0 254.058044 7170.0 255.063965 34048.0 257.043793 52651.0 265.047028 5016.0 267.065704 5205.0 269.047729 9687.0 269.080444 23923.0 271.096619 28324.0 281.081329 6874.0 283.060089 34622.0 283.09726 37752.0 285.039215 13472.0 285.07962 3017.0 287.054413 7221.0 295.060364 14666.0 301.108002 41923.0 309.074097 4551.0 311.054565 76774.0 311.092621 4938.0 315.048309 4773.0 317.082123 3491.0 329.064575 32760.0 339.087006 3595.0 341.066833 12453.0 347.096283 3657.0 348.109192 3568.0 359.08316 3903.0 363.085632 6481.0 379.115051 6081.0 387.084839 14204.0 391.120087 4006.0 407.112274 42747.0 409.127869 4473.0 415.078796 13222.0 417.098267 12668.0 419.111877 76537.0 433.091766 54026.0 435.106995 113329.0 437.122253 90510.0 447.107147 45965.0 453.112396 7450.0 465.116882 87036.0 483.121643 6393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122354 PEPMASS=483.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122354 SCANS=19919 52.885189 2595.0 53.038952 3787.0 55.0182 6703.0 56.810299 3554.0 65.038933 31637.0 67.018089 24464.0 68.997383 45176.0 69.033737 17981.0 73.982521 3142.0 77.038757 3609.0 79.054413 14620.0 81.033409 3609.0 86.753906 3576.0 89.038551 6661.0 91.054314 70632.0 93.033707 13845.0 95.0494 3443.0 97.028351 13422.0 102.04631 43672.0 103.054047 101439.0 105.008011 3138.0 105.033363 21400.0 105.070023 15497.0 107.049103 29697.0 109.02832 15055.0 111.007278 6304.0 111.044006 61435.0 111.780502 3673.0 115.054161 11949.0 117.033417 14143.0 119.049057 75263.0 121.028351 98227.0 121.064629 33709.0 122.036507 16024.0 123.043861 37720.0 124.05159 40216.0 127.038803 16720.0 130.041275 77934.0 131.049103 293921.0 132.05661 4489.0 133.02829 91857.0 133.064896 18692.0 134.035675 11553.0 135.04393 49942.0 137.059647 269478.0 139.03891 54929.0 141.069672 5131.0 145.064575 18744.0 146.036484 22608.0 147.0439 228998.0 148.052551 4125.0 149.023239 240721.0 149.059647 111836.0 150.055283 5746.0 150.067459 84105.0 151.038712 7775.0 151.075287 12019.0 153.018112 832560.0 154.025604 14153.0 155.048859 12526.0 157.064163 14685.0 159.044006 37652.0 161.023239 3830.0 161.059586 79419.0 162.067444 178208.0 163.039047 12797.0 163.075226 201932.0 165.018005 3789.0 165.054428 18741.0 165.069839 14630.0 167.033691 68207.0 167.08519 15520.0 169.06424 11817.0 171.029404 23272.0 171.043503 5428.0 173.059448 43604.0 175.039246 6530.0 177.018295 6943.0 177.054764 45088.0 177.069626 7535.0 179.0345 5924.0 179.069992 26504.0 179.0849 4472.0 180.077667 34862.0 181.065353 15295.0 183.043777 6151.0 183.080307 5881.0 184.051147 5115.0 185.059402 19178.0 187.038956 7680.0 193.064636 7145.0 194.07132 3795.0 195.028503 244623.0 195.080475 25396.0 197.059601 20479.0 199.037384 3662.0 201.054779 46567.0 203.03363 27007.0 205.065216 19254.0 209.060272 6866.0 210.067795 6037.0 211.039368 4892.0 211.07486 15146.0 213.054733 78573.0 221.06015 16075.0 223.075043 28836.0 225.056534 4790.0 227.035263 12134.0 227.069595 6708.0 229.049103 103794.0 231.064331 12382.0 234.067169 3368.0 235.075729 5563.0 237.054184 15653.0 237.091431 3414.0 239.069626 26908.0 241.048859 55506.0 242.056107 28922.0 243.065689 4072.0 251.068985 38861.0 253.086273 11570.0 254.058029 6249.0 255.064728 34277.0 257.044067 68825.0 263.068024 4372.0 267.064056 5535.0 269.04422 16173.0 269.080322 20092.0 271.095581 30578.0 281.081207 7781.0 283.06012 30404.0 283.096558 37833.0 285.038849 20341.0 285.072296 4565.0 286.047516 3097.0 287.054932 6162.0 295.059021 24656.0 295.09375 4699.0 301.107758 41516.0 309.075562 5264.0 311.054504 72725.0 313.07309 4021.0 315.050873 3878.0 321.074036 4219.0 329.064453 32402.0 341.068085 15149.0 347.092926 4103.0 359.085052 5049.0 363.085236 7647.0 375.085693 3632.0 379.11969 5348.0 387.086365 14977.0 406.163513 3423.0 407.111206 46932.0 409.125488 11976.0 415.081604 7418.0 419.111938 90112.0 423.10379 3550.0 429.097595 7389.0 433.091431 72999.0 435.106903 136478.0 437.122284 110366.0 447.106934 47662.0 453.113525 7167.0 465.118195 104756.0 483.121338 4580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122355 PEPMASS=963.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122355 SCANS=19920 66.745491 6245.0 78.301483 5287.0 82.398697 4766.0 82.404167 4659.0 83.01358 23747.0 95.013893 18975.0 100.324944 4198.0 107.013718 19238.0 111.008774 10041.0 121.029907 14528.0 124.016533 37765.0 125.024277 230866.0 135.045044 4122.0 137.024445 5371.0 139.039978 5162.0 146.037323 23750.0 147.04509 6052.0 149.024765 18750.0 151.003632 79872.0 152.011292 97725.0 153.019028 6865.0 159.044937 17307.0 161.061264 9622.0 163.379562 4197.0 164.047806 7092.0 169.013565 4806.0 178.998596 47782.0 187.040161 6992.0 201.05687 5346.0 215.035324 9838.0 227.034744 9429.0 229.050446 17212.0 255.029922 8504.0 257.04657 8187.0 258.05719 4484.0 273.039978 28366.0 284.033722 5039.0 301.0354 89546.0 451.1008 6868.0 453.119354 18858.0 458.497375 4208.0 463.103363 27203.0 481.11438 696612.0 624.305115 4868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122356 PEPMASS=963.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,3S)-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)(2H,3H-benzo [e]1,4-dioxin-6-yl)]-3,5,7-trihydroxychroman-4-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25?/m0/s1 INCHIAUX=SEBFKMXJBCUCAI-ILJKEPSESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122356 SCANS=19921 72.393883 4394.0 83.013779 7575.0 93.034439 4694.0 95.014069 6170.0 105.291031 3761.0 105.942863 3771.0 107.013969 14667.0 121.029907 16658.0 124.016792 23247.0 125.024338 175896.0 125.034561 5741.0 137.024139 5256.0 146.037155 9910.0 149.024109 7928.0 151.003555 44180.0 152.011459 75840.0 159.045151 4586.0 164.048172 7307.0 166.514145 3847.0 169.014084 7088.0 178.998901 33915.0 187.040466 7534.0 208.315384 5853.0 208.335968 19702.0 215.034882 6836.0 227.035461 5074.0 229.051132 7796.0 246.816742 4175.0 257.044647 4933.0 273.040558 23473.0 301.035706 58043.0 317.691376 3855.0 351.493286 3917.0 453.1185 19953.0 463.105316 17267.0 481.114716 465099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122357 PEPMASS=369.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1726879 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC INCHI=InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15?,16?,21-,22-/m1/s1 INCHIAUX=PEUUVVGQIVMSAW-KFDDOUNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122357 SCANS=19922 65.03875 2930.0 66.74614 3258.0 71.049492 4556.0 75.04425 3398.0 76.555588 3173.0 91.054314 25154.0 105.069603 5359.0 107.049202 30384.0 108.056587 20234.0 119.048714 3464.0 121.06424 10872.0 128.061996 3617.0 129.069366 5600.0 131.048553 5353.0 135.043472 15692.0 136.051666 67467.0 139.07515 12718.0 144.056152 3708.0 145.064621 17756.0 146.072296 5418.0 148.052078 4019.0 150.06694 5461.0 151.07515 449793.0 157.06424 28400.0 158.072708 32859.0 159.080231 4459.0 162.06749 3728.0 163.074936 20340.0 165.054092 10805.0 165.090866 38182.0 167.069839 4796.0 169.063782 3997.0 172.087921 33656.0 173.058975 24935.0 174.067154 42027.0 175.075546 5520.0 177.090515 12726.0 179.069855 34217.0 181.064865 5477.0 182.073013 3650.0 186.066849 3042.0 188.082718 59625.0 189.072189 4159.0 189.090881 79899.0 191.070114 32057.0 191.105682 13874.0 193.085281 11769.0 195.080048 14184.0 197.05835 4570.0 198.066895 3634.0 201.090683 147569.0 203.106339 44808.0 209.060074 5487.0 210.067017 12207.0 211.074951 3550.0 212.082932 5930.0 212.268295 4591.0 213.090973 11790.0 215.10643 4494.0 224.082718 94580.0 225.05365 6232.0 225.090454 61806.0 226.061584 6284.0 227.106415 6881.0 231.079468 5486.0 231.101303 68993.0 233.09494 22298.0 234.104233 5924.0 235.07399 5489.0 238.09729 3580.0 239.069443 4430.0 240.077545 55421.0 241.085205 50351.0 245.095474 29570.0 246.103592 17396.0 247.074036 12960.0 247.110611 4991.0 249.088852 6159.0 250.096909 14751.0 252.077545 3872.0 253.085556 49914.0 254.092804 25270.0 255.100983 220741.0 258.10379 5329.0 259.111023 4327.0 261.090393 46837.0 262.098022 58327.0 263.071014 4350.0 263.10556 6771.0 265.08548 10023.0 265.119568 11837.0 266.092834 5647.0 267.100098 45561.0 268.075958 4853.0 268.10849 84639.0 269.080261 48814.0 273.09021 6554.0 274.098083 14837.0 275.105774 36127.0 276.081421 3563.0 276.113373 21520.0 277.085907 20596.0 277.121643 35623.0 278.093506 24658.0 279.099762 6510.0 281.081726 10976.0 281.11615 17392.0 283.095612 89477.0 284.103516 44588.0 289.083679 16366.0 289.121643 52628.0 290.093414 21477.0 291.100372 5910.0 292.109161 13993.0 293.116364 42795.0 295.095612 17946.0 296.104095 16965.0 298.119171 248933.0 299.127106 131303.0 299.156677 3004.0 299.165802 3463.0 303.100159 5285.0 304.106293 5588.0 305.078857 5409.0 305.116486 95143.0 306.087799 6964.0 307.093994 3214.0 307.131287 18819.0 308.102875 3893.0 308.138458 10040.0 309.111084 25046.0 311.127167 61135.0 312.130951 3509.0 319.131653 50052.0 320.139893 86722.0 321.11203 36475.0 324.134918 31713.0 325.14325 5188.0 335.122742 5058.0 336.135284 29435.0 339.158417 53157.0 341.173676 18407.0 351.158203 212294.0 369.168549 195877.0 394.521515 3072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122358 PEPMASS=387.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1726879 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC INCHI=InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15?,16?,21-,22-/m1/s1 INCHIAUX=PEUUVVGQIVMSAW-KFDDOUNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122358 SCANS=19923 55.01836 2820.0 58.043659 2625.0 60.02018 2254.0 79.054527 3804.0 79.87709 2208.0 82.399559 2488.0 87.413857 2320.0 91.054268 3441.0 97.411667 2338.0 105.069527 3268.0 107.048973 9238.0 112.120773 2794.0 118.609619 2415.0 121.064949 5095.0 135.043518 9834.0 136.051163 13843.0 138.067368 5163.0 139.038239 3041.0 139.073883 2505.0 146.071838 10752.0 147.075882 2559.0 151.075226 117255.0 152.078247 12716.0 157.064545 9376.0 157.974045 2656.0 158.07196 12715.0 159.969284 3277.0 163.074875 3675.0 163.450577 2391.0 164.082733 3272.0 165.054718 29129.0 165.088394 3404.0 166.057678 15477.0 172.087967 10553.0 173.059479 3689.0 174.066864 13439.0 177.090408 16267.0 178.09407 10066.0 179.07019 2838.0 183.079025 3253.0 188.083191 23061.0 189.090393 22906.0 193.085938 6040.0 201.090912 60582.0 203.106186 13013.0 222.952042 2819.0 224.082489 5137.0 231.101593 28337.0 240.077866 2774.0 241.085724 3316.0 245.096893 3351.0 255.101364 22276.0 261.090973 11045.0 262.099243 4047.0 267.10202 3231.0 273.092712 2538.0 275.103271 3531.0 276.113403 3542.0 278.092285 4654.0 279.102936 2754.0 281.115784 4170.0 283.095184 12143.0 289.121063 10214.0 290.091736 2718.0 293.115326 13082.0 294.126007 2554.0 298.120483 31420.0 299.12561 16572.0 303.391266 2795.0 305.116333 17268.0 309.111389 3341.0 311.126251 3184.0 319.132172 9661.0 320.14035 14196.0 321.11203 3552.0 324.135895 6234.0 330.747955 3674.0 339.156555 16129.0 351.158478 50163.0 356.15506 3338.0 357.497437 2616.0 369.168243 31039.0 387.170654 2868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122359 PEPMASS=427.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(fluoren-9-ylmethoxy)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21 INCHI=InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1 INCHIAUX=MGHMWKZOLAAOTD-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122359 SCANS=19924 68.191139 3180.0 98.683197 3005.0 106.12619 3353.0 108.19281 2911.0 115.054176 3749.0 117.056747 5387.0 117.070129 11374.0 118.064957 148048.0 119.085403 4857.0 130.065079 99282.0 132.080704 130959.0 142.065216 25318.0 143.072861 16487.0 144.080658 148003.0 146.059906 706001.0 156.080566 3867.0 159.091583 290944.0 160.075638 16880.0 165.070206 4390.0 168.534973 2953.0 169.075394 19620.0 170.059784 71655.0 170.074631 4846.0 177.070343 3407.0 178.077576 513012.0 179.085342 2946981.0 180.779663 2942.0 185.070908 29551.0 187.085892 34964.0 188.070343 1016778.0 205.096924 338994.0 205.119431 6791.0 208.757645 5614.0 208.778717 6669.0 217.905899 3027.0 220.560486 3894.0 226.037872 5550.0 231.075882 26607.0 249.086945 47492.0 251.105774 3944.0 293.590118 13558.0 356.031677 3325.0 360.628082 3717.0 366.149017 34512.0 383.17337 7489.0 384.889343 3252.0 423.084503 3481.0 427.16214 62717.0 854.000732 3606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122360 PEPMASS=449.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(fluoren-9-ylmethoxy)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21 INCHI=InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1 INCHIAUX=MGHMWKZOLAAOTD-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122360 SCANS=19925 54.146042 2632.0 76.810081 2881.0 83.851601 2593.0 92.39418 2686.0 96.006104 3248.0 119.085312 3812.0 178.077698 55852.0 179.085251 129877.0 181.07338 308730.0 182.0569 4658.0 210.052155 6643.0 211.162476 4818.0 219.077866 6519.0 227.078918 25913.0 251.855667 2899.0 253.112976 3368.0 263.067383 163490.0 271.069122 3024.0 449.146332 1880288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122361 PEPMASS=851.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(fluoren-9-ylmethoxy)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21 INCHI=InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1 INCHIAUX=MGHMWKZOLAAOTD-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122361 SCANS=19926 61.102509 3789.0 72.008812 250095.0 73.973572 4374.0 74.024483 240128.0 86.967361 4465.0 100.003838 51067.0 116.05069 892442.0 118.688011 4935.0 130.06636 128089.0 132.081787 5783.0 142.066269 1001187.0 157.076904 8247.0 159.09288 142745.0 161.048615 9536.0 185.071747 8755.0 186.055984 146210.0 203.082779 2489223.0 221.415207 4156.0 229.061874 729878.0 254.901199 4396.0 259.647644 4396.0 272.10437 4240.0 364.29361 3831.0 477.662262 5009.0 743.045532 4768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122362 PEPMASS=425.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(fluoren-9-ylmethoxy)carbonylamino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)OCC1c2ccccc2-c2ccccc21 INCHI=InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1 INCHIAUX=MGHMWKZOLAAOTD-DEOSSOPVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122362 SCANS=19927 51.65247 2434.0 58.753971 2270.0 66.761368 4116.0 68.995522 4900.0 72.008728 29740.0 73.001427 2266.0 73.973259 2247.0 74.024452 14048.0 75.625977 2337.0 92.402672 3929.0 92.995613 4050.0 100.003937 10286.0 104.314346 3120.0 111.370064 2466.0 116.050613 42969.0 118.992867 2769.0 130.066391 4235.0 130.994156 3087.0 136.24559 3399.0 138.450439 2514.0 142.066376 87448.0 155.779861 2401.0 157.076569 3775.0 159.092712 4627.0 162.459198 2801.0 165.071289 4028.0 175.534042 2345.0 180.989853 3523.0 186.056778 17579.0 203.082687 109666.0 207.355469 2812.0 207.941895 16613.0 224.858032 2663.0 229.061859 83036.0 242.987427 4490.0 254.984695 2665.0 257.206909 2423.0 265.536346 2478.0 266.987213 3255.0 324.539703 2965.0 329.683868 2915.0 368.899323 2437.0 394.445618 2563.0 395.14093 26960.0 404.977081 22198.0 424.978912 17500.0 425.14917 5393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122363 PEPMASS=346.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=WUPIACNYWZGDGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122363 SCANS=19928 53.038891 5471.0 57.045212 2957.0 57.332581 2433.0 70.145866 2550.0 84.98584 12889.0 85.400513 3392.0 92.370041 3424.0 93.056976 3960.0 94.297112 2778.0 95.049721 2550.0 103.055542 2997.0 104.049522 32008.0 104.275993 3356.0 106.065323 5793.0 108.056427 17658.0 109.064758 16696.0 111.04261 3577.0 121.052094 12349.0 124.050423 4613.0 124.075859 6377.0 125.017143 2665.0 126.012482 4587.0 132.04422 23713.0 133.050674 5187.0 134.060211 4031.0 136.075638 127879.0 136.086746 5829.0 137.045593 45054.0 139.991516 21172.0 146.060654 3361.0 147.067627 38091.0 149.045624 61118.0 150.053558 93145.0 150.996292 20850.0 151.061462 194710.0 151.703033 3142.0 152.027542 4822.0 153.022659 5340.0 154.007599 4066.0 161.046143 12643.0 162.053726 61046.0 163.061417 71491.0 164.069839 6685.0 168.022308 52917.0 170.038605 4649.0 177.022781 6057.0 181.017715 657341.0 183.033676 3569.0 183.242615 3104.0 195.033463 1661802.0 213.04451 16630.0 213.478165 2880.0 222.044983 6428.0 223.02829 1955161.0 236.059937 15471.0 241.850647 3604.0 270.730133 2643.0 311.338531 4723.0 346.097015 40149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122364 PEPMASS=344.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=WUPIACNYWZGDGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122364 SCANS=19929 57.975128 79020.0 61.124538 3647.0 65.014008 15338.0 65.998161 19319.0 66.00959 4944.0 79.029861 157952.0 79.406998 3156.0 84.532173 3143.0 88.751068 2550.0 88.810783 2994.0 92.025169 17816.0 92.38414 3958.0 104.292641 3448.0 106.041054 64866.0 110.12249 3351.0 115.31205 3501.0 122.03611 21827.0 122.989273 4335.0 125.017609 14259.0 134.023376 113465.0 135.031326 11401.0 137.006271 3223.0 138.013092 97002.0 138.024506 4846.0 146.02446 38326.0 147.031128 59679.0 147.056488 12580.0 149.046814 1223908.0 150.013367 4753.0 151.992508 4703.0 152.028732 58639.0 160.039261 4785.0 161.04837 5100.0 162.055908 5108.0 165.041733 30808.0 165.994919 5468.0 177.996902 118882.0 179.00354 497370.0 180.011154 1994327.0 181.018951 793678.0 193.018845 82572.0 194.02803 167100.0 195.0345 204640.0 209.048691 4859.0 209.068481 6163.0 221.013885 133805.0 221.037369 5737.0 227.093475 4060.0 254.068359 89774.0 255.075729 29561.0 270.09967 163807.0 270.133179 5772.0 288.102753 3430.0 301.076965 14234.0 344.082306 920390.0 347.998657 3029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122365 PEPMASS=368.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=WUPIACNYWZGDGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122365 SCANS=19930 70.77253 2336.0 84.959869 4109.0 93.470596 2283.0 157.96402 2614.0 173.043274 4863.0 204.007721 43281.0 213.037796 4004.0 245.010422 17317.0 368.078339 2092076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122366 PEPMASS=689.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=WUPIACNYWZGDGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122366 SCANS=19931 55.520229 2789.0 72.337753 2981.0 73.963837 3206.0 121.444862 2650.0 133.684509 3331.0 149.046829 28384.0 179.003235 13234.0 180.01088 44547.0 181.019608 21649.0 195.03508 2896.0 270.100311 3238.0 300.065002 2916.0 344.08194 73088.0 349.194977 3192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122367 PEPMASS=442.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-{4-[(6-ethoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2, 5-dioxo(1,3-diazolidinyl)}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1C=C1N=C(O)N(CC(=O)Nc3ccc(Cl)cc3)C1=O)OCO2 INCHI=InChI=1S/C21H18ClN3O6/c1-2-29-16-9-18-17(30-11-31-18)8-12(16)7-15-20(27)25(21(28)24-15)10-19(26)23-14-5-3-13(22)4-6-14/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,28)/b15-7+ INCHIAUX=XMEDUQCULUWRPH-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122367 SCANS=19932 51.068611 10537.0 56.823799 11089.0 64.791847 11097.0 65.998001 19298.0 68.06588 10482.0 80.025917 14378.0 81.992973 82742.0 89.051376 14989.0 90.033913 12878.0 95.01329 21256.0 95.024963 43546.0 96.997009 16302.0 97.004082 472174.0 99.019867 211107.0 108.021446 255324.0 109.004128 89857.0 110.01207 97228.0 111.019562 17350.0 117.034317 24801.0 118.029549 140239.0 120.032654 185637.0 121.029282 220360.0 122.037262 63366.0 123.010078 20166.0 123.019897 434444.0 123.045357 12519.0 126.011551 361151.0 130.029526 54769.0 131.013535 23164.0 131.037445 152785.0 131.366913 12010.0 132.0215 298528.0 132.045502 109225.0 133.029282 350423.0 134.024551 76357.0 134.03714 64913.0 135.019821 23511.0 136.01622 49549.0 137.023987 16535.0 143.024902 29504.0 144.045624 87586.0 145.029099 100489.0 145.040817 48085.0 146.024475 2349930.0 146.037247 777369.0 147.032455 1187788.0 147.046173 23535.0 148.016632 357892.0 148.029144 23753.0 148.039673 148362.0 149.024353 290341.0 149.047531 263772.0 150.032272 112760.0 151.006271 15349.0 151.051346 25948.0 156.032791 18583.0 157.040894 15129.0 158.024506 73890.0 159.019775 132742.0 159.032608 53736.0 160.01683 114152.0 160.040039 346320.0 161.024109 990394.0 162.018723 28937.0 162.031845 200187.0 164.035721 24027.0 165.018951 62161.0 165.06601 12886.0 166.006317 724155.0 169.040405 21269.0 170.048996 20563.0 171.019806 63934.0 172.026428 21480.0 172.041641 106053.0 173.010773 41942.0 173.036865 119101.0 173.060394 57854.0 174.018738 655940.0 174.031982 83441.0 175.027252 4186402.0 176.035309 1365766.0 177.019165 55641.0 177.043091 300876.0 181.016922 281669.0 182.021149 19571.0 183.032883 118598.0 185.035431 116361.0 186.019592 55841.0 186.043488 57776.0 187.014511 420323.0 187.051575 138153.0 188.035675 713133.0 189.01915 223005.0 189.042984 594406.0 200.020126 85525.0 201.029984 133696.0 202.014465 860080.0 202.036163 30708.0 203.022049 94231.0 203.045959 69876.0 204.029938 1225220.0 204.065567 43923.0 205.037964 29038.0 208.004272 100430.0 209.012039 1928823.0 213.030365 316965.0 214.016769 21784.0 214.03685 102063.0 215.007965 290870.0 215.045288 394851.0 216.015732 667272.0 217.04155 314738.0 218.012238 19518.0 228.065048 21202.0 229.025192 88830.0 230.031631 24640.0 231.017349 48745.0 231.040588 337092.0 232.047119 281432.0 241.024445 111493.0 242.031647 39738.0 243.01561 49077.0 243.040421 254337.0 244.010742 243834.0 245.019501 178121.0 246.027771 51713.0 257.020538 147291.0 258.030273 20808.0 259.036133 215425.0 260.043396 922944.0 261.216217 14254.0 264.0383 321455.0 269.020081 26788.0 272.056366 75634.0 275.067566 16811.0 285.016602 60784.0 289.082428 485202.0 292.033295 1358081.0 315.062408 170780.0 326.034241 24728.0 327.039978 28499.0 355.035492 51055.0 368.046967 40951.0 380.531067 13776.0 383.027954 15550.0 384.039703 107334.0 385.04834 121934.0 386.05777 26535.0 396.039673 20818.0 412.034393 127084.0 413.04126 6035972.0 414.090607 363305.0 442.080811 21107194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122368 PEPMASS=444.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-{4-[(6-ethoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2, 5-dioxo(1,3-diazolidinyl)}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1C=C1N=C(O)N(CC(=O)Nc3ccc(Cl)cc3)C1=O)OCO2 INCHI=InChI=1S/C21H18ClN3O6/c1-2-29-16-9-18-17(30-11-31-18)8-12(16)7-15-20(27)25(21(28)24-15)10-19(26)23-14-5-3-13(22)4-6-14/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,28)/b15-7+ INCHIAUX=XMEDUQCULUWRPH-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122368 SCANS=19933 51.02433 8102.0 56.013489 37653.0 56.04995 14926.0 58.065601 20037.0 63.347271 9844.0 93.057213 11736.0 103.053841 12644.0 120.043983 15758.0 128.02562 58295.0 131.048706 47173.0 132.044266 117445.0 132.081329 11192.0 133.028442 46158.0 133.063965 16139.0 135.043259 15284.0 140.025375 124639.0 141.971664 9508.0 146.023651 92793.0 146.060135 12844.0 147.043625 11073.0 147.054642 13984.0 148.039642 74483.0 148.436066 8981.0 150.054337 18756.0 151.038712 20221.0 158.023193 39760.0 158.059845 44300.0 159.042816 15556.0 159.056183 12871.0 160.038849 135294.0 160.075363 75902.0 161.05954 65390.0 162.030563 44046.0 163.038528 22156.0 163.074692 11613.0 164.033127 19012.0 174.018188 368877.0 174.054611 60187.0 175.02507 20455.0 175.050415 117788.0 176.033844 14200427.0 177.018524 50390.0 177.041443 177340.0 186.018127 77377.0 187.026276 11794.0 187.050873 17254.0 188.033722 103813.0 188.070541 87023.0 189.021088 11509.0 189.041641 47082.0 189.057159 15011.0 190.047134 67655.0 190.066681 10988.0 192.028687 44670.0 202.014282 123675.0 202.050278 172157.0 203.020889 141907.0 203.044159 784822.0 204.028717 2407645.0 204.064972 164945.0 205.036301 271088.0 206.04451 60835.0 212.532181 11782.0 215.044952 48137.0 216.030548 76781.0 216.050262 26200.0 217.036148 20434.0 218.04425 47107.0 218.07991 15135.0 219.038681 11480.0 230.009155 14915.0 230.0448 90232.0 231.015717 862741.0 231.040009 246382.0 231.074829 44272.0 232.023392 22479862.0 233.066315 47165.0 242.864182 13161.0 243.039749 105288.0 244.046555 180232.0 246.075302 11396.0 249.026443 19098.0 259.070709 514743.0 260.05542 857253.0 289.081024 17401386.0 307.09137 1559733.0 317.075653 2317710.0 330.107361 424258.0 330.148651 19795.0 349.138336 87411.0 426.083557 187729.0 444.093872 999821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122369 PEPMASS=466.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-{4-[(6-ethoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2, 5-dioxo(1,3-diazolidinyl)}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1C=C1N=C(O)N(CC(=O)Nc3ccc(Cl)cc3)C1=O)OCO2 INCHI=InChI=1S/C21H18ClN3O6/c1-2-29-16-9-18-17(30-11-31-18)8-12(16)7-15-20(27)25(21(28)24-15)10-19(26)23-14-5-3-13(22)4-6-14/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,28)/b15-7+ INCHIAUX=XMEDUQCULUWRPH-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122369 SCANS=19934 52.694221 3089.0 136.206863 3990.0 176.032944 6768.0 177.227859 2870.0 185.405319 3025.0 224.551865 3200.0 232.023071 13479.0 289.079956 5093.0 437.037292 156209.0 466.076782 6361603.0 484.086517 7426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122370 PEPMASS=885.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-{4-[(6-ethoxy(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2, 5-dioxo(1,3-diazolidinyl)}acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc2c(cc1C=C1N=C(O)N(CC(=O)Nc3ccc(Cl)cc3)C1=O)OCO2 INCHI=InChI=1S/C21H18ClN3O6/c1-2-29-16-9-18-17(30-11-31-18)8-12(16)7-15-20(27)25(21(28)24-15)10-19(26)23-14-5-3-13(22)4-6-14/h3-9H,2,10-11H2,1H3,(H,23,26)(H,24,28)/b15-7+ INCHIAUX=XMEDUQCULUWRPH-VIZOYTHASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122370 SCANS=19935 73.958923 5319.0 78.141876 3609.0 92.380257 3433.0 98.627182 3435.0 136.216003 3893.0 146.024857 14720.0 148.017136 4186.0 157.98056 3511.0 175.027603 21797.0 176.034409 3808.0 204.029236 4590.0 209.012589 6409.0 211.226395 5849.0 211.315994 5003.0 220.660538 3221.0 260.042267 4462.0 267.023682 3645.0 292.034485 15548.0 413.0401 7484.0 435.264343 4315.0 442.080994 214553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122371 PEPMASS=319.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-methyl(2-furyl))-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)o1 INCHI=InChI=1S/C18H12N2O4/c1-9-6-7-13(22-9)14-11(8-19)17(20)24-16-10-4-2-3-5-12(10)23-18(21)15(14)16/h2-7,14H,20H2,1H3 INCHIAUX=VECGPYYDRAAGSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122371 SCANS=19936 59.319431 9534.0 64.006149 13536.0 64.877632 64236.0 64.977524 90196.0 65.014107 38957016.0 65.049133 55627.0 65.151649 62442.0 92.38224 11050.0 118.992287 20040.0 120.699562 8900.0 121.356041 9938.0 136.210999 10738.0 140.151749 9967.0 159.711441 8753.0 204.99025 12653.0 253.049744 18087.0 271.138 8069.0 278.986328 10843.0 318.979858 110287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122372 PEPMASS=343.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-methyl(2-furyl))-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)o1 INCHI=InChI=1S/C18H12N2O4/c1-9-6-7-13(22-9)14-11(8-19)17(20)24-16-10-4-2-3-5-12(10)23-18(21)15(14)16/h2-7,14H,20H2,1H3 INCHIAUX=VECGPYYDRAAGSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122372 SCANS=19937 66.735367 2702.0 71.935631 2294.0 73.94339 2539.0 83.837646 2099.0 92.366409 2374.0 95.905602 2551.0 116.797737 2444.0 123.01844 2258.0 124.167587 2253.0 311.355713 2969.0 343.068451 119537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122373 PEPMASS=321.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-methyl(2-furyl))-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)o1 INCHI=InChI=1S/C18H12N2O4/c1-9-6-7-13(22-9)14-11(8-19)17(20)24-16-10-4-2-3-5-12(10)23-18(21)15(14)16/h2-7,14H,20H2,1H3 INCHIAUX=VECGPYYDRAAGSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122373 SCANS=19938 50.28495 2353.0 54.076851 2437.0 62.7328 2485.0 79.054787 3447.0 82.041473 2795.0 82.384804 3013.0 83.049492 2883.0 90.173378 2908.0 92.364487 3871.0 93.033836 10813.0 95.049461 3859.0 107.049156 15394.0 109.028748 4926.0 115.054733 4341.0 116.049507 3985.0 119.02404 5447.0 121.028473 258790.0 122.031303 4579.0 128.049362 15971.0 128.059662 2945.0 129.069855 3023.0 131.060791 3987.0 132.044174 3119.0 133.028305 2917.0 135.044037 132192.0 139.038788 2367.0 140.049561 14454.0 141.070343 28583.0 143.060318 16754.0 144.044464 93808.0 145.075989 18579.0 146.059952 11567.0 155.06044 15676.0 156.043869 13033.0 157.064011 3135.0 159.056564 19358.0 163.014084 10789.0 165.069824 85497.0 171.05481 21344.0 173.070847 30077.0 174.054565 2953.0 176.274414 2767.0 178.079559 3090.0 181.065247 3963.0 183.05484 4009.0 184.039322 3433.0 185.059753 5104.0 187.07579 3051.0 191.033844 11936.0 191.072189 22750.0 192.080536 44921.0 199.049408 11122.0 199.073868 4353.0 201.06601 60339.0 204.08168 3470.0 204.108658 2815.0 207.028671 5404.0 209.060547 4628.0 213.054596 445736.0 214.965195 2816.0 227.04599 51371.0 227.070557 10761.0 236.070374 62233.0 239.045013 666116.0 245.055557 571265.0 247.085266 4362.0 252.066498 5512.0 255.064941 263478.0 275.080841 3980.0 278.080292 17764.0 279.073914 29183.0 294.075684 4438.0 303.075958 43721.0 306.059723 3272.0 321.086578 239858.0 321.167542 11285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122374 PEPMASS=355.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(5-methyl(2-furyl))-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)o1 INCHI=InChI=1S/C18H12N2O4/c1-9-6-7-13(22-9)14-11(8-19)17(20)24-16-10-4-2-3-5-12(10)23-18(21)15(14)16/h2-7,14H,20H2,1H3 INCHIAUX=VECGPYYDRAAGSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122374 SCANS=19939 54.19297 2203.0 65.014091 222792.0 73.958862 3489.0 92.995644 4272.0 204.990051 3572.0 209.533463 4082.0 209.551346 2413.0 266.986816 3773.0 270.982666 3552.0 354.980103 13824.0 355.213348 4840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122375 PEPMASS=332.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxyphenyl)-5-oxo-6-hydro-4H-pyrano[3,2-c]quinoline-3-carbonit rile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(O)nc3ccccc23)C1c1cccc(O)c1 INCHI=InChI=1S/C19H13N3O3/c20-9-13-15(10-4-3-5-11(23)8-10)16-17(25-18(13)21)12-6-1-2-7-14(12)22-19(16)24/h1-8,15,23H,21H2,(H,22,24) INCHIAUX=SYHDWWGHFGWVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122375 SCANS=19940 53.919411 4208.0 60.54512 3780.0 63.913239 3794.0 65.038841 6993.0 66.750877 3377.0 71.734489 3378.0 83.400879 3130.0 92.04966 31463.0 92.388077 3816.0 93.603569 3188.0 116.049637 5248.0 119.023552 24379.0 120.044258 626922.0 140.049286 101038.0 143.060364 5255.0 144.044708 8332.0 145.038895 3649.0 146.023438 98200.0 146.058975 5376.0 147.044052 6085.0 155.060043 43648.0 156.044052 37697.0 162.05481 21464.0 162.225815 3967.0 163.015198 3631.0 165.04451 156596.0 167.060257 184617.0 170.071106 4725.0 171.055099 16969.0 182.070633 19012.0 183.054916 127994.0 185.070969 45022.0 186.054276 55985.0 187.049988 4841.0 192.055389 92723.0 193.039612 79602.0 195.054932 201892.0 196.037476 7688.0 210.065598 123582.0 211.049774 328334.0 213.065201 16834.0 220.050354 763575.0 221.034119 84604.0 235.085892 7024.0 237.052841 4043.0 237.11293 5772.0 238.060669 10768445.0 239.014648 8845.0 239.044464 33745.0 248.071136 7413.0 259.08432 5473.0 263.080048 14166.0 264.063568 4043.0 266.081116 5492.0 269.070251 5324.0 283.011414 4100.0 287.079987 26172.0 288.064087 27359.0 292.083923 29161.0 297.064331 5627.0 298.664825 3621.0 305.091553 110755.0 314.092102 6463.0 315.075653 38185.0 332.102112 1335415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122376 PEPMASS=330.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxyphenyl)-5-oxo-6-hydro-4H-pyrano[3,2-c]quinoline-3-carbonit rile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(O)nc3ccccc23)C1c1cccc(O)c1 INCHI=InChI=1S/C19H13N3O3/c20-9-13-15(10-4-3-5-11(23)8-10)16-17(25-18(13)21)12-6-1-2-7-14(12)22-19(16)24/h1-8,15,23H,21H2,(H,22,24) INCHIAUX=SYHDWWGHFGWVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122376 SCANS=19941 60.54705 2544.0 61.536011 2832.0 63.374561 2258.0 65.014168 561799.0 66.752411 2450.0 81.844177 2247.0 83.889297 2163.0 92.394676 2309.0 99.926079 11250.0 103.377403 2470.0 104.303688 2192.0 136.231094 3260.0 143.105011 2375.0 157.992966 2785.0 183.913177 3119.0 214.879028 2553.0 232.078018 3165.0 246.057373 4489.0 247.066071 3534.0 260.071503 60302.0 261.068542 11410.0 264.067352 16458.0 276.066498 3663.0 285.067352 16089.0 289.062531 3569.0 290.069855 69653.0 303.078491 51087.0 314.070068 105378.0 330.088837 59982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122377 PEPMASS=354.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxyphenyl)-5-oxo-6-hydro-4H-pyrano[3,2-c]quinoline-3-carbonit rile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(O)nc3ccccc23)C1c1cccc(O)c1 INCHI=InChI=1S/C19H13N3O3/c20-9-13-15(10-4-3-5-11(23)8-10)16-17(25-18(13)21)12-6-1-2-7-14(12)22-19(16)24/h1-8,15,23H,21H2,(H,22,24) INCHIAUX=SYHDWWGHFGWVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122377 SCANS=19942 53.823071 1955.0 61.970791 2311.0 98.028023 2407.0 99.734619 2706.0 178.248016 2358.0 249.017715 2333.0 268.10318 2727.0 354.084351 794625.0 376.428589 2400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122378 PEPMASS=376.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxyphenyl)-5-oxo-6-hydro-4H-pyrano[3,2-c]quinoline-3-carbonit rile CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(O)nc3ccccc23)C1c1cccc(O)c1 INCHI=InChI=1S/C19H13N3O3/c20-9-13-15(10-4-3-5-11(23)8-10)16-17(25-18(13)21)12-6-1-2-7-14(12)22-19(16)24/h1-8,15,23H,21H2,(H,22,24) INCHIAUX=SYHDWWGHFGWVLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122378 SCANS=19943 55.819561 2084.0 65.014122 8941.0 73.970581 2569.0 81.058189 2883.0 89.276001 2122.0 92.400688 3022.0 104.309143 3379.0 107.998993 2365.0 110.453163 2611.0 205.405716 2262.0 208.398895 10647.0 279.57959 2327.0 314.071533 2959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122379 PEPMASS=413.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(5-chloro-3-oxobenzo[d]furan-2-ylidene)methyl]phenyl 4-methylbenzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C=C3Oc4ccc(Cl)cc4C3=O)cc2)cc1 INCHI=InChI=1S/C23H15ClO4/c1-14-2-6-16(7-3-14)23(26)27-18-9-4-15(5-10-18)12-21-22(25)19-13-17(24)8-11-20(19)28-21/h2-13H,1H3/b21-12+ INCHIAUX=ODKCFPARFYITJZ-CIAFOILYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122379 SCANS=19944 54.407082 2923.0 66.162651 2799.0 68.655006 2827.0 73.962128 3223.0 74.763107 2403.0 77.126663 2823.0 81.90448 2972.0 82.408661 3000.0 83.890907 2882.0 92.389572 3740.0 104.300308 3705.0 110.441093 2564.0 140.830338 2800.0 211.548004 3233.0 230.999374 3106.0 264.358429 2801.0 413.054565 3193089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122380 PEPMASS=391.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(5-chloro-3-oxobenzo[d]furan-2-ylidene)methyl]phenyl 4-methylbenzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C=C3Oc4ccc(Cl)cc4C3=O)cc2)cc1 INCHI=InChI=1S/C23H15ClO4/c1-14-2-6-16(7-3-14)23(26)27-18-9-4-15(5-10-18)12-21-22(25)19-13-17(24)8-11-20(19)28-21/h2-13H,1H3/b21-12+ INCHIAUX=ODKCFPARFYITJZ-CIAFOILYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122380 SCANS=19945 53.00288 4154.0 55.01836 22388.0 63.023281 4612.0 65.038986 612492.0 67.054626 230704.0 78.080627 2923.0 82.40464 3685.0 87.604027 3475.0 89.039093 4447.0 91.054352 1759261.0 94.041344 4784.0 95.049103 85201.0 101.365829 3688.0 109.064789 373795.0 110.094337 3160.0 118.711761 6618.0 119.049141 10622150.0 119.387909 7204.0 132.080063 6351.0 149.023056 13936.0 211.030548 3459.0 243.019928 5540.0 271.014771 6000.0 391.072571 348728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122381 PEPMASS=389.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(5-chloro-3-oxobenzo[d]furan-2-ylidene)methyl]phenyl 4-methylbenzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C=C3Oc4ccc(Cl)cc4C3=O)cc2)cc1 INCHI=InChI=1S/C23H15ClO4/c1-14-2-6-16(7-3-14)23(26)27-18-9-4-15(5-10-18)12-21-22(25)19-13-17(24)8-11-20(19)28-21/h2-13H,1H3/b21-12+ INCHIAUX=ODKCFPARFYITJZ-CIAFOILYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122381 SCANS=19946 57.349369 2057.0 68.99572 2872.0 74.394753 2014.0 82.418037 2792.0 90.326843 2368.0 96.577766 2272.0 116.928261 12260.0 125.900909 2754.0 126.89077 10766.0 130.991394 2512.0 135.044922 60559.0 138.890503 5696.0 150.994919 17446.0 179.523071 2125.0 184.895309 3863.0 204.989914 2833.0 205.442596 3273.0 206.898651 3429.0 207.080887 9655.0 208.928497 11648.0 235.076126 252517.0 254.984192 3401.0 258.759216 2456.0 266.986084 4175.0 273.013611 3791.0 304.983154 12814.0 368.983276 3981.0 388.934509 12971.0 388.988159 10081.0 389.058624 257162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122382 PEPMASS=196.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=NVWXSGQHHUSSOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122382 SCANS=19947 55.978851 1854.0 73.725342 1837.0 95.030327 131698.0 118.387367 2266.0 139.020157 15990.0 143.193146 2051.0 152.051819 58762.0 152.06514 4080.0 158.003052 2456.0 160.845154 2405.0 196.041733 64435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122383 PEPMASS=198.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=NVWXSGQHHUSSOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122383 SCANS=19948 50.01561 6325.0 51.02343 43522.0 53.939541 14031.0 71.029541 42303.0 75.02317 5882.0 79.018044 15921.0 82.400909 2620.0 86.973663 4004.0 92.370323 2393.0 95.029388 5664.0 99.024048 13230.0 104.289139 3391.0 113.039902 27230.0 115.964691 3615.0 123.02404 4680947.0 126.955719 30935.0 133.94989 14682.0 133.960938 2828.0 144.965836 16030.0 151.960587 4591.0 152.050919 14117.0 156.966187 13513.0 174.985077 17478.0 175.960953 2644.0 180.046341 4416.0 198.000565 4998.0 198.055603 23566.0 250.944122 2637.0 303.039642 2677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122384 PEPMASS=393.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(4-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=NVWXSGQHHUSSOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122384 SCANS=19949 58.022099 2132.0 79.018761 2607.0 92.39785 2537.0 92.583847 2493.0 95.030197 163672.0 136.242294 2526.0 139.020309 17474.0 150.036224 2612.0 152.051895 69221.0 175.865524 2438.0 186.089432 2241.0 196.041748 289664.0 204.046448 2467.0 208.827682 13141.0 282.953827 2790.0 291.230774 2502.0 354.644012 2439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122385 PEPMASS=180.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(4-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CNC(=O)c1ccc(F)cc1 INCHI=InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=NVWXSGQHHUSSOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122385 SCANS=19950 50.015598 5145.0 51.023392 24336.0 56.96521 118713.0 70.613113 2248.0 71.029327 23321.0 71.952133 20786.0 72.955231 3331.0 72.959976 87980.0 75.023354 2284.0 79.018051 8906.0 85.661499 2337.0 85.765259 2023.0 91.061234 2160.0 91.899078 2246.0 92.387512 3544.0 97.991249 15782.0 99.023804 4582.0 99.110237 2377.0 100.024437 4937.0 103.202698 2273.0 113.039581 18640.0 113.986099 37132.0 116.001404 5041.0 122.039833 5072.0 123.023956 1324642.0 124.027283 33437.0 124.036858 3645.0 131.996613 60588.0 150.007217 315151.0 152.050735 23840.0 155.012268 9579.0 157.046509 8452.0 168.017746 109576.0 173.023285 114874.0 180.044937 12062.0 191.033417 27044.0 196.039307 9013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122386 PEPMASS=341.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-chloro-3-(phenylmethoxy)-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2cc(OCc3ccccc3)c(Cl)cc2c2c1CCCC2 INCHI=InChI=1S/C20H17ClO3/c21-17-10-16-14-8-4-5-9-15(14)20(22)24-18(16)11-19(17)23-12-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9,12H2 INCHIAUX=DFWCRCQVNBZPBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122386 SCANS=19951 54.21843 2909.0 65.038986 165557.0 74.259117 3049.0 90.828278 3501.0 91.054352 4999790.0 92.057808 5217.0 93.037209 3444.0 160.419662 3249.0 169.004745 14073.0 215.070465 5544.0 222.044235 51588.0 235.051285 5520.0 249.030334 15617.0 249.699677 3776.0 250.038849 108704.0 319.579407 3319.0 341.093292 2114949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122387 PEPMASS=352.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=VANJWFFNBHWHQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122387 SCANS=19952 50.573849 2780.0 57.802349 3762.0 58.029419 4480.0 59.01329 17202.0 72.045052 13321.0 82.131859 2684.0 90.034576 11852.0 92.050537 11668.0 102.034592 2656.0 110.041252 174895.0 115.055237 15600.0 116.050743 143943.0 118.030052 6098.0 118.065903 3628.0 128.050766 502208.0 130.066391 457465.0 130.075424 6069.0 130.078033 4630.0 131.038727 3389.0 132.045593 18284.0 136.019943 3076.0 140.050415 11451.0 141.046036 4008.0 142.029892 12035.0 142.066254 42525.0 143.0616 25873.0 144.045624 401668.0 146.024841 7126.0 146.061447 24641.0 150.035812 3733.0 155.037125 4607.0 155.061783 3749.0 155.798889 2875.0 156.046005 69604.0 156.069229 78753.0 157.053192 4049.0 158.048431 343132.0 158.061432 320369.0 160.040512 168017.0 160.055649 4465.0 167.061325 25366.0 169.077316 90207.0 171.093002 279014.0 172.040421 77541.0 172.077347 4548.0 173.072205 226468.0 174.056198 30804.0 176.071777 89248.0 182.048904 19671.0 183.056778 4659.0 184.04039 96311.0 185.072174 247885.0 187.088165 38173.0 197.072128 17389.0 201.067139 307854.0 202.051285 117442.0 213.021332 3631.0 215.082687 67148.0 217.061768 155714.0 219.09256 4383.0 226.827332 3356.0 228.030228 6927.0 241.061844 144725.0 247.089233 26080.0 259.072906 4921.0 275.082886 61799.0 280.864319 2930.0 295.08905 311504.0 332.104401 91253.0 339.079803 4235.0 352.110443 798604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122388 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=VANJWFFNBHWHQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122388 SCANS=19953 50.075821 2342.0 60.85902 2909.0 73.500679 2667.0 75.360123 2486.0 78.398888 2337.0 82.390717 4039.0 92.370071 3030.0 98.753777 2633.0 130.064484 2600.0 243.076385 3089.0 329.557098 2906.0 358.096344 24927.0 376.106415 1779376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122389 PEPMASS=398.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=VANJWFFNBHWHQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122389 SCANS=19954 54.065239 2532.0 64.484741 2731.0 65.088242 2312.0 73.387047 2235.0 99.925423 2556.0 101.980247 2274.0 108.711021 2647.0 110.041382 29610.0 113.77002 2578.0 116.050613 24534.0 118.030228 3947.0 120.18856 2383.0 128.05069 81309.0 130.066208 84066.0 132.045959 2672.0 142.066605 10318.0 143.062256 4750.0 144.045609 65757.0 146.06218 3221.0 156.046143 5099.0 156.069702 19945.0 158.04866 77004.0 158.061783 72782.0 160.040497 15797.0 169.077621 15623.0 171.093033 75998.0 172.041321 16351.0 173.072418 18187.0 174.056107 5613.0 176.071564 20200.0 184.040558 27912.0 185.072205 73360.0 187.087524 10375.0 201.067047 67296.0 202.050919 23397.0 205.862106 2456.0 212.774414 2564.0 215.084167 4555.0 217.062515 12398.0 239.707352 2514.0 241.062317 20849.0 247.087845 5599.0 275.082672 4695.0 295.088898 26141.0 332.103943 13329.0 352.110504 452339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122390 PEPMASS=354.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=VANJWFFNBHWHQE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122390 SCANS=19955 50.68647 2378.0 53.429031 2649.0 54.00388 2473.0 54.9533 2543.0 58.029179 78748.0 72.053123 2659.0 72.230782 2539.0 104.282463 2470.0 105.057228 9618.0 116.049553 3324.0 128.049484 143255.0 130.06514 325891.0 133.052261 42848.0 144.044647 25554.0 144.080627 5185.0 146.059982 130355.0 154.064407 3225.0 156.044235 11078.0 157.07457 2750.0 158.060059 178372.0 159.091553 16355.0 161.046417 4249.0 171.091599 12742.0 186.053772 3037.0 187.086777 27953.0 203.081406 426114.0 211.218155 2983.0 215.081421 340472.0 243.076263 775549.0 256.108124 10917.0 317.507263 3308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122391 PEPMASS=196.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1F INCHI=InChI=1S/C9H8FNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=QPLHHPDONGSZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122391 SCANS=19956 51.59248 1982.0 68.815872 2045.0 73.463303 2473.0 75.023582 12394.0 82.956299 2100.0 93.034348 4445.0 95.030144 167902.0 102.034973 26832.0 105.033836 2309.0 118.030457 2490.0 120.026062 3998.0 120.045433 3334.0 125.040604 3854.0 132.045364 44468.0 139.020096 16916.0 140.109573 2065.0 146.024704 8509.0 148.040375 2653.0 150.035934 2404.0 152.051926 5104.0 160.842026 2613.0 166.030151 3702.0 176.036041 16639.0 196.041672 81003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122392 PEPMASS=198.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1F INCHI=InChI=1S/C9H8FNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=QPLHHPDONGSZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122392 SCANS=19957 50.015652 6660.0 50.14851 2582.0 51.023399 29554.0 53.93948 17016.0 62.81871 2349.0 69.31675 2400.0 70.94207 4502.0 71.029503 19560.0 74.93116 3360.0 75.023216 10026.0 78.574959 2414.0 79.018013 6286.0 83.74942 3256.0 88.952293 4791.0 95.029404 11127.0 104.284477 3367.0 105.954712 3744.0 109.634209 2987.0 113.039497 5627.0 115.963913 2961.0 122.671608 3070.0 123.024033 6338300.0 126.955406 36411.0 133.949966 12848.0 136.20993 3196.0 141.034607 69120.0 144.966034 15887.0 151.960709 6378.0 152.050461 194835.0 156.96611 15883.0 157.973724 3538.0 174.985474 6206.0 177.296646 3261.0 180.045197 76250.0 198.055893 82864.0 212.871857 3073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122393 PEPMASS=180.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[(2-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1F INCHI=InChI=1S/C9H8FNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=QPLHHPDONGSZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122393 SCANS=19958 50.015572 4287.0 51.023479 20759.0 56.96529 319681.0 58.960918 14977.0 67.643967 2703.0 69.671257 2255.0 71.029549 19515.0 71.952278 35717.0 72.960037 143703.0 75.023453 8811.0 79.018204 5496.0 88.021477 3166.0 90.970718 2432.0 92.382797 2849.0 95.029289 9974.0 97.936821 2452.0 97.991417 30663.0 113.039513 6235.0 113.986267 52209.0 115.981903 13434.0 116.001892 14108.0 122.040176 9171.0 123.024063 2107475.0 124.027283 50352.0 131.996826 86293.0 132.044617 4939.0 133.992188 4847.0 134.027908 2565.0 136.515808 24911.0 141.03447 31789.0 145.521118 36391.0 148.023636 16222.0 150.00737 350032.0 152.011948 3317.0 152.050491 118913.0 155.013733 10418.0 156.975327 3243.0 157.029129 5166.0 168.017899 92688.0 168.032944 5078.0 173.006454 5245.0 173.023315 140910.0 180.045319 42489.0 185.055618 2946.0 188.871155 2514.0 191.034256 29435.0 192.054291 4860.0 196.039734 13865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122394 PEPMASS=393.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[(2-fluorophenyl)carbonylamino]acetic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1F INCHI=InChI=1S/C9H8FNO3/c10-7-4-2-1-3-6(7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13) INCHIAUX=QPLHHPDONGSZNY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122394 SCANS=19959 65.384956 2217.0 68.995247 16165.0 73.954277 2226.0 76.445068 2096.0 82.399048 2491.0 95.030197 19940.0 99.926353 2822.0 104.284058 3022.0 112.985336 4951.0 118.029716 3302.0 118.966797 2303.0 134.858047 2241.0 135.58548 2033.0 151.364548 2369.0 196.04158 70969.0 213.245102 2404.0 278.963806 15791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122395 PEPMASS=313.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-{[4-(acetylamino)phenyl]sulfonyl}pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=MLBDVSSNNTVKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122395 SCANS=19960 61.758228 2393.0 65.039017 455014.0 65.395798 2483.0 68.04998 30843.0 70.065514 361590.0 73.949799 2843.0 79.054626 5243.0 83.986557 3037.0 84.960037 15046.0 91.054237 40953.0 92.049591 27145.0 93.03363 305761.0 93.586967 3168.0 94.065361 12545.0 96.044189 5273.0 106.065193 18178.0 108.044357 454845.0 110.059959 16991.0 111.043793 3477.0 114.054764 5358.0 118.642517 2906.0 124.039131 22725.0 134.060028 1028441.0 136.07579 20371.0 145.779251 2682.0 149.022934 12938.0 150.021469 2922.0 150.054871 55257.0 152.070724 10709.0 156.011292 71753.0 162.066025 75703.0 173.037491 2625.0 192.909729 4026.0 198.021866 491679.0 216.033401 10488.0 248.899918 10541.0 267.079498 1038637.0 313.084381 44953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122396 PEPMASS=311.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-{[4-(acetylamino)phenyl]sulfonyl}pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=MLBDVSSNNTVKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122396 SCANS=19961 58.02935 11570.0 59.013409 22171.0 63.10643 2855.0 63.962029 73916.0 64.969917 48594.0 72.945717 3001.0 73.962357 2702.0 79.957123 6697.0 82.733223 2690.0 84.152321 3120.0 92.050468 131067.0 92.388344 4271.0 98.077507 3019.0 107.037819 4607.0 118.966019 6421.0 122.024803 5384.0 127.226852 2891.0 134.061249 2668430.0 146.961227 84050.0 149.04808 4451.0 150.042328 6359.0 150.056061 185034.0 156.012711 63099.0 174.956436 113749.0 178.051178 93569.0 198.023392 2536301.0 209.717773 3062.0 222.587006 3018.0 242.944275 13868.0 269.060242 99135.0 311.071106 1145226.0 377.93399 2893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122397 PEPMASS=335.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-{[4-(acetylamino)phenyl]sulfonyl}pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=MLBDVSSNNTVKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122397 SCANS=19962 57.592159 2282.0 74.024406 2153.0 77.094482 2419.0 92.369789 3339.0 118.646027 2661.0 127.230087 2445.0 136.197357 2936.0 159.25238 2094.0 238.014038 9731.0 289.091492 2577.0 306.365204 2438.0 309.635406 2447.0 335.06662 621819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122398 PEPMASS=357.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-{[4-(acetylamino)phenyl]sulfonyl}pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5S/c1-9(16)14-10-4-6-11(7-5-10)21(19,20)15-8-2-3-12(15)13(17)18/h4-7,12H,2-3,8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=MLBDVSSNNTVKSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122398 SCANS=19963 54.289551 2439.0 56.677219 2091.0 57.073399 2102.0 76.385353 2353.0 92.385162 2241.0 124.492287 1886.0 134.061188 60110.0 136.320374 2146.0 185.582657 2689.0 198.023422 40588.0 224.862167 8860.0 268.852234 2601.0 309.84256 2787.0 311.071289 43625.0 312.766083 2263.0 312.840942 3423.0 367.874054 2263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122399 PEPMASS=412.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]p yran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H15Cl2NO6/c1-2-25-18(24)14-13(12-9(19)4-3-5-10(12)20)16-15(27-17(14)21)11(23)6-8(7-22)26-16/h3-6,13,22H,2,7,21H2,1H3 INCHIAUX=KNTBYRLZKNFFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122399 SCANS=19964 55.01823 20509.0 62.598042 2755.0 66.741867 3811.0 67.018181 74624.0 68.548393 2851.0 70.125587 3222.0 94.251328 3397.0 95.01252 16013.0 97.028313 3301.0 103.053703 3461.0 111.817368 2946.0 115.053337 4397.0 128.061371 15541.0 128.934052 2914.0 144.056656 5202.0 163.198669 2929.0 165.009735 32260.0 166.988663 20312.0 170.975586 16931.0 171.043686 4256.0 172.955353 11986.0 179.025467 5954.0 181.004776 3668.0 182.975922 15229.0 186.022476 4537.0 187.017731 3297.0 192.026474 3305.0 193.004593 45591.0 195.970444 6116.0 197.987946 5440.0 198.969299 10334.0 200.025803 4033.0 201.033142 6682.0 202.016724 4625.0 205.004379 16915.0 207.020233 141154.0 207.971344 23821.0 208.991272 19377.0 211.017624 5252.0 213.981262 19989.0 218.014984 21944.0 220.0215 3780.0 226.965942 3334.0 228.019958 3599.0 229.027664 9598.0 229.049408 80869.0 230.056549 12203.0 234.00795 4694.0 235.014938 249518.0 237.982132 3764.0 247.014297 47286.0 248.033386 15480.0 253.975357 11328.0 256.015869 14268.0 257.022034 14010.0 263.009827 1818084.0 264.017944 366561.0 265.024475 51127.0 266.061035 3567.0 266.996826 12768.0 271.974731 5288.0 274.025696 6379.0 277.03656 15058.0 278.044189 14533.0 285.01767 15134.0 286.025269 18146.0 289.984863 25359.0 291.993225 20782.0 292.975616 3611.0 294.991394 18202.0 298.98761 23457.0 299.993011 14860.0 302.020691 68162.0 310.002411 5178.0 310.985809 14661.0 319.985565 7323.0 320.970825 3929.0 322.002502 6089.0 330.014404 58165.0 331.02243 4406.0 335.98111 16677.0 337.996399 14989.0 338.978851 41451.0 347.982086 13305.0 365.991913 1008796.0 367.014282 64743.0 382.994019 16045.0 384.00293 4015.0 386.019989 3764.0 394.023132 5997.0 395.011444 5562.0 412.033691 617856.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122400 PEPMASS=434.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]p yran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C18H15Cl2NO6/c1-2-25-18(24)14-13(12-9(19)4-3-5-10(12)20)16-15(27-17(14)21)11(23)6-8(7-22)26-16/h3-6,13,22H,2,7,21H2,1H3 INCHIAUX=KNTBYRLZKNFFCS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122400 SCANS=19965 66.73745 2412.0 80.016861 2264.0 82.39518 2315.0 84.682457 2315.0 104.279739 2714.0 106.121468 2470.0 121.236038 2569.0 263.009308 5642.0 320.968323 4947.0 387.973938 187857.0 434.015564 153681.0 452.025696 5522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122401 PEPMASS=417.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-[2-(3-methylphenoxy)ethyl]-7-(trifluoromethyl)-3,10-dihydrobenzo[g]pteridin e-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(OCCn2c3nc(=O)nc(O)c-3nc3cc(C(F)(F)F)ccc32)c1 INCHI=InChI=1S/C20H15F3N4O3/c1-11-3-2-4-13(9-11)30-8-7-27-15-6-5-12(20(21,22)23)10-14(15)24-16-17(27)25-19(29)26-18(16)28/h2-6,9-10H,7-8H2,1H3,(H,26,28,29) INCHIAUX=AHNXUVJUJNMRHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122401 SCANS=19966 53.592129 2633.0 55.018162 4081.0 62.30695 2653.0 64.883247 2905.0 65.039001 41335.0 67.054466 14004.0 69.033539 2799.0 73.959648 4214.0 79.054611 45126.0 91.054321 256642.0 92.386459 3381.0 105.069763 54128.0 107.048523 3934.0 107.085487 86521.0 109.064659 28230.0 115.054153 73673.0 117.06958 35512.0 119.059853 4899.0 120.056824 12725.0 124.051689 5841.0 135.080261 80327.0 135.658234 2871.0 139.401596 2946.0 160.036758 13361.0 169.063309 7004.0 186.038971 5373.0 186.278519 3506.0 191.040924 34522.0 197.03183 83151.0 198.046555 10947.0 211.048477 117305.0 212.042603 202163.0 215.042191 44406.0 218.052231 207601.0 229.058167 12517.0 236.062714 17114.0 238.058258 1780966.0 240.073776 33689.0 256.037598 6139.0 256.068726 170765.0 260.748444 3158.0 284.063751 107265.0 309.058685 826581.0 417.116028 907338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122402 PEPMASS=415.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-[2-(3-methylphenoxy)ethyl]-7-(trifluoromethyl)-3,10-dihydrobenzo[g]pteridin e-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(OCCn2c3nc(=O)nc(O)c-3nc3cc(C(F)(F)F)ccc32)c1 INCHI=InChI=1S/C20H15F3N4O3/c1-11-3-2-4-13(9-11)30-8-7-27-15-6-5-12(20(21,22)23)10-14(15)24-16-17(27)25-19(29)26-18(16)28/h2-6,9-10H,7-8H2,1H3,(H,26,28,29) INCHIAUX=AHNXUVJUJNMRHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122402 SCANS=19967 59.122589 2619.0 61.423168 2293.0 62.115181 2663.0 68.995422 2344.0 75.463676 2201.0 79.186401 2374.0 107.050247 307793.0 111.014229 2637.0 120.962128 4099.0 169.633118 2508.0 192.050461 2994.0 207.713303 2243.0 264.037567 3028.0 268.982574 2373.0 278.914246 5654.0 307.044739 88328.0 415.000061 3295.0 415.100464 21440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122403 PEPMASS=461.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10-[2-(3-methylphenoxy)ethyl]-7-(trifluoromethyl)-3,10-dihydrobenzo[g]pteridin e-2,4-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(OCCn2c3nc(=O)nc(O)c-3nc3cc(C(F)(F)F)ccc32)c1 INCHI=InChI=1S/C20H15F3N4O3/c1-11-3-2-4-13(9-11)30-8-7-27-15-6-5-12(20(21,22)23)10-14(15)24-16-17(27)25-19(29)26-18(16)28/h2-6,9-10H,7-8H2,1H3,(H,26,28,29) INCHIAUX=AHNXUVJUJNMRHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122403 SCANS=19968 52.257339 2263.0 52.542519 2437.0 61.62743 2005.0 64.941338 2706.0 66.76384 2230.0 82.423271 2742.0 92.404503 3205.0 93.942497 2653.0 107.050537 3189.0 124.631073 2250.0 125.963173 2694.0 127.729813 2471.0 184.583267 2317.0 211.426453 2646.0 276.164581 2820.0 443.688477 2536.0 466.121277 2530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122404 PEPMASS=439.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10-[2-(3-methylphenoxy)ethyl]-7-(trifluoromethyl)-3,10-dihydrobenzo[g]pteridin e-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(OCCn2c3nc(=O)nc(O)c-3nc3cc(C(F)(F)F)ccc32)c1 INCHI=InChI=1S/C20H15F3N4O3/c1-11-3-2-4-13(9-11)30-8-7-27-15-6-5-12(20(21,22)23)10-14(15)24-16-17(27)25-19(29)26-18(16)28/h2-6,9-10H,7-8H2,1H3,(H,26,28,29) INCHIAUX=AHNXUVJUJNMRHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122404 SCANS=19969 58.949848 2390.0 59.441311 2335.0 66.753014 2763.0 69.551491 2390.0 72.421432 2237.0 72.454041 2650.0 118.663963 2327.0 167.710999 2678.0 176.833252 2234.0 187.335968 2436.0 203.526947 2247.0 226.740723 2463.0 244.128235 2419.0 275.64032 2327.0 439.097809 273939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122405 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122405 SCANS=19970 65.039421 16930.0 66.986992 8801.0 73.947403 8499.0 79.055122 55694.0 81.034142 16924.0 81.948387 7740.0 89.039581 138345.0 90.998016 45088.0 91.055252 265929.0 93.034592 111740.0 95.05024 98077.0 106.042183 147777.0 107.050194 751117.0 108.021233 73911.0 109.029587 48362.0 117.034691 315938.0 121.029716 43087.0 122.959259 35494.0 133.029572 46309.0 134.037384 3032409.0 134.634323 15717.0 134.933807 66959.0 135.04509 41488752.0 135.150391 38662.0 135.457474 14520.0 137.023773 11047.0 138.032501 11719.0 150.954376 71056.0 157.956268 10156.0 161.024338 41362.0 179.034851 7331784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122406 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122406 SCANS=19971 53.951141 1894.0 60.122311 1884.0 69.268173 2295.0 75.752647 2255.0 90.997849 70756.0 94.992401 3058.0 100.085899 2362.0 103.915314 2154.0 107.050179 3650.0 109.466682 2402.0 122.958862 30937.0 134.036758 18585.0 134.987671 94222.0 135.04483 496255.0 150.953629 50351.0 156.444519 2201.0 178.949585 2597.0 178.976746 17613.0 179.034332 76070.0 187.611237 2366.0 191.494919 2356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122407 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122407 SCANS=19972 51.023399 2300.0 53.00272 2578.0 53.039001 23331.0 56.965401 2395.0 63.023441 14853.0 65.038933 4135.0 66.741402 3056.0 66.745201 2657.0 67.107147 2556.0 79.054466 137851.0 84.959877 12588.0 89.038719 877546.0 91.054428 8795.0 92.374763 2687.0 95.049156 18872.0 105.033592 5274.0 107.040802 5947.0 107.049057 175038.0 117.033409 723246.0 123.145897 2752.0 135.043945 1124048.0 136.211365 2835.0 140.029892 10293.0 144.042206 2342.0 145.02832 441041.0 145.03833 20400.0 158.06044 4507.0 163.038818 1014534.0 163.634613 2351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122408 PEPMASS=163.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122408 SCANS=19973 54.139809 2927.0 56.96521 77989.0 60.531761 2721.0 62.018959 20146.0 63.023418 4968.0 65.038887 4050.0 67.045418 3098.0 71.952148 113670.0 73.940353 2757.0 74.975609 3965.0 79.054413 117054.0 82.383003 2581.0 84.959831 4580579.0 88.93692 5377.0 89.038643 590539.0 91.054367 4652.0 92.358719 2911.0 94.935318 2911.0 95.049294 6468.0 99.232117 3359.0 102.970123 648916.0 107.049011 159113.0 117.025673 5466.0 117.03334 681587.0 120.980629 145725.0 125.986053 46627.0 134.978485 84077.0 135.0439 1330175.0 138.991257 15401.0 143.99675 28295.0 145.028244 541270.0 147.95076 3676.0 152.98909 66649.0 154.262558 2911.0 158.060318 4106.0 162.973495 71995.0 163.038788 1221409.0 165.960968 14453.0 166.179565 3042.0 167.976974 3200.0 171.0 3210.0 180.983917 183475.0 185.861191 2755.0 186.055222 11273.0 198.995132 19329.0 204.000732 4358.0 213.952576 3129.0 289.312561 2831.0 318.530731 2920.0 349.08783 3858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122409 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122409 SCANS=19974 53.039028 4545.0 54.165569 2377.0 63.02359 4785.0 65.038841 4403.0 66.733597 2485.0 70.941948 3346.0 79.054428 56102.0 80.554291 2272.0 87.892464 2456.0 89.038681 257497.0 91.054359 21272.0 92.362 3126.0 93.033958 3465.0 95.049026 4094.0 107.049004 102843.0 111.044189 17920.0 111.967621 3121.0 117.033386 342330.0 118.633827 2845.0 119.048981 5955.0 122.050972 2820.0 128.984009 2295.0 130.177673 2698.0 135.043915 765600.0 136.052643 2709.0 139.038712 13115.0 145.028259 363581.0 145.039062 14549.0 154.588074 2413.0 163.038803 1518890.0 174.984253 4197.0 175.984299 13246.0 179.961868 2245.0 181.049164 15910.0 181.075699 4891.0 184.631668 2726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122410 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=caffeic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122410 SCANS=19975 53.03896 3152.0 56.965271 16017.0 61.011139 10370.0 62.0144 2405.0 70.942261 9858.0 71.952141 24198.0 72.937462 2982.0 79.021683 9363.0 79.054382 43721.0 81.017517 4686.0 84.959839 1658340.0 88.9524 2750.0 89.038643 153682.0 89.873962 2551.0 91.054321 12921.0 93.033447 4757.0 98.589539 3126.0 102.970139 219898.0 107.049072 89096.0 111.044029 13938.0 111.968193 4083.0 116.971603 4457.0 117.033333 282804.0 119.049454 5186.0 120.980713 44267.0 122.940727 6363.0 125.986214 14552.0 129.979401 3491.0 130.970474 2488.0 134.978912 32027.0 135.043915 708152.0 136.189011 2487.0 139.039062 13362.0 143.99646 4186.0 145.028275 425881.0 147.949951 3271.0 152.950485 15347.0 152.988937 30325.0 157.01123 6153.0 158.013687 11783.0 162.973511 143609.0 163.038803 1818600.0 170.961685 10695.0 174.985107 2572.0 175.984314 3767.0 180.983978 343209.0 181.049072 17591.0 181.075516 3263.0 185.985855 2971.0 198.995026 30566.0 203.999924 17575.0 328.17511 2786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122411 PEPMASS=474.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(F)c1 INCHI=InChI=1S/C25H20FN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=HLSMQVVKIBZAGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122411 SCANS=19976 66.755211 3831.0 110.0411 73625.0 115.05484 2960.0 116.050667 43376.0 118.672203 3768.0 128.050613 65320.0 130.066223 63557.0 132.045578 4363.0 136.223343 2589.0 136.234177 2937.0 142.029938 5821.0 142.066116 5050.0 143.061508 4398.0 144.04541 115283.0 144.057983 4292.0 144.081467 4461.0 152.051819 3851.0 156.045258 6419.0 156.069046 2881.0 158.048157 30220.0 158.061096 114997.0 160.039734 5391.0 169.076889 6372.0 172.040009 13624.0 174.055771 3210.0 176.071609 12879.0 184.04068 47908.0 202.050827 14813.0 217.314362 2838.0 231.093521 3819.0 245.108215 5753.0 247.124374 49379.0 258.845703 2832.0 261.102905 25562.0 277.09848 27289.0 291.112885 3274.0 295.088409 58006.0 317.092285 12759.0 323.103088 27208.0 323.140778 3214.0 396.867981 2580.0 428.141083 592247.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122412 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(F)c1 INCHI=InChI=1S/C25H20FN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=HLSMQVVKIBZAGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122412 SCANS=19977 61.802021 2543.0 65.039009 40112.0 66.69989 3337.0 74.241074 2733.0 82.029243 24383.0 82.40313 3092.0 91.054451 2477929.0 104.295914 3416.0 112.524132 2885.0 128.049423 24232.0 130.065216 6290.0 136.221405 2882.0 146.059906 6051.0 151.783279 3166.0 158.060059 5036.0 164.50354 3002.0 170.26593 3154.0 180.080719 91482.0 192.080795 13196.0 199.049805 11547.0 204.080948 33759.0 206.059814 18280.0 206.096893 4079.0 207.750824 2858.0 216.080643 5668.0 217.088806 63443.0 218.09642 323855.0 220.111328 4296.0 232.076111 30557.0 233.106735 54705.0 235.0867 14185.0 261.102173 39452.0 279.111938 16813.0 291.112793 176773.0 319.107483 1463698.0 332.139282 28561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122413 PEPMASS=428.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(F)c1 INCHI=InChI=1S/C25H20FN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=HLSMQVVKIBZAGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122413 SCANS=19978 56.097149 2803.0 58.002102 2742.0 59.013458 2974.0 65.998062 6956.0 74.408363 3551.0 90.034523 15209.0 92.050369 17947.0 98.02446 5600.0 102.034889 12331.0 104.050636 12896.0 104.303719 3485.0 110.041031 408093.0 115.055527 37333.0 116.050484 191300.0 118.030006 5303.0 128.050476 390445.0 130.066101 355624.0 130.074493 7560.0 131.037247 6788.0 132.045578 29778.0 142.029892 29433.0 142.065948 39724.0 142.314529 3341.0 143.061264 31887.0 144.045349 627188.0 144.081696 14800.0 145.077484 6663.0 146.024826 21141.0 146.061554 24708.0 147.045044 13308.0 148.076721 13420.0 150.035812 12614.0 152.05159 14743.0 155.037338 3666.0 156.045135 59157.0 156.069366 18849.0 157.053009 7369.0 158.048096 93225.0 158.06105 515528.0 160.040222 42909.0 167.061218 20040.0 169.077347 37426.0 172.040588 90647.0 174.056107 19433.0 176.071579 54277.0 182.048355 17085.0 184.040237 217309.0 186.055374 5872.0 187.051529 4524.0 192.523636 3170.0 202.050705 54910.0 206.096405 3501.0 228.0289 3823.0 231.09227 45877.0 232.101074 13210.0 243.092667 18467.0 245.108261 40466.0 247.124054 371147.0 249.103149 12840.0 261.103638 88419.0 263.11911 33381.0 277.098419 160633.0 279.113342 4129.0 291.113922 125732.0 291.883575 5509.0 293.093689 18880.0 295.088745 947705.0 317.092926 130255.0 319.990723 3486.0 323.103577 345761.0 339.078369 17316.0 385.134949 5314.0 428.141266 1253551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122414 PEPMASS=452.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(F)c1 INCHI=InChI=1S/C25H20FN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=HLSMQVVKIBZAGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122414 SCANS=19979 64.856033 2841.0 65.039001 2921.0 67.659622 2662.0 82.405403 2483.0 91.048363 3208.0 91.054466 76888.0 211.981369 3069.0 221.167389 2580.0 291.111572 4092.0 319.110443 10286.0 376.23291 3061.0 412.145294 3207.0 434.126282 10341.0 452.13797 1697416.0 455.769531 3565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122415 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122415 SCANS=19980 56.554001 3424.0 59.742149 4235.0 63.023392 17136.0 65.002876 46187.0 66.755257 5056.0 75.234253 3399.0 81.744408 4040.0 83.013687 28277.0 91.018852 7866.0 92.39431 5049.0 93.03434 5834.0 96.183487 3581.0 103.912567 4261.0 107.013947 103392.0 108.021851 53642.0 109.029846 52152.0 119.01339 6436.0 121.029503 69184.0 124.016533 7292.0 125.024292 7196.0 135.008942 26338.0 139.040421 6322.0 148.016434 45155.0 149.024094 7507.0 151.003784 391302.0 153.019791 7352.0 159.045471 7683.0 161.024368 4743.0 161.060165 3432.0 163.003815 103101.0 163.039948 6165.0 164.011505 24531.0 165.019119 4880.0 167.050125 7063.0 169.01416 40388.0 169.64975 4042.0 171.046585 5014.0 173.02507 3828.0 173.061203 4931.0 174.033768 3878.0 175.039185 6087.0 178.998886 146360.0 183.045197 6727.0 185.059662 5313.0 187.039948 18950.0 190.998718 8805.0 192.006119 19392.0 193.014191 4788.0 197.63533 3916.0 199.040771 30467.0 199.057266 3961.0 201.056488 8213.0 203.036102 13590.0 209.926575 9495.0 211.04007 41924.0 215.035126 25565.0 216.042282 24141.0 220.674179 3927.0 226.027451 64725.0 227.035172 134980.0 229.049744 22475.0 239.03511 15491.0 242.02124 4600.0 243.030045 458251.0 244.038193 18555.0 245.045746 62793.0 254.022415 95391.0 255.030258 1218231.0 256.038239 8843.0 271.025238 2610829.0 272.032654 56480.0 273.04068 25732.0 283.023865 40298.0 299.019958 59870.0 300.027863 1411806.0 301.035645 500815.0 343.044189 14457.0 380.838654 4433.0 609.147095 3227395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122416 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122416 SCANS=19981 63.023369 26053.0 65.002907 51055.0 83.013588 28362.0 86.859612 3492.0 91.018356 6872.0 93.0345 5406.0 107.006081 5299.0 107.013992 116933.0 108.021751 46898.0 109.029617 58614.0 119.013657 6120.0 121.029747 69646.0 124.01609 4912.0 125.024643 5929.0 133.030609 4948.0 135.008652 36604.0 136.20015 3952.0 139.039597 4126.0 148.0168 40566.0 149.024338 15411.0 151.003876 419857.0 152.011475 4736.0 153.019836 14898.0 159.045517 7227.0 163.004044 112206.0 164.012039 26373.0 165.019272 6656.0 169.014496 34059.0 171.04451 5869.0 173.060959 7012.0 174.977737 4295.0 175.040024 7652.0 178.998795 161440.0 183.045273 20775.0 185.061371 6349.0 187.039993 22259.0 190.99913 14149.0 192.006302 16140.0 193.013535 6940.0 198.031891 4779.0 199.0401 29514.0 200.047089 5453.0 201.019577 5755.0 201.056259 16802.0 203.034866 16669.0 211.040237 46154.0 212.048584 6165.0 215.034836 20974.0 216.042892 24933.0 226.027649 63729.0 227.035187 127038.0 228.042892 5705.0 229.016846 5927.0 229.051056 29206.0 239.035339 7918.0 240.042664 4620.0 243.030014 457485.0 244.037323 19281.0 245.045181 67141.0 254.022369 114886.0 255.030212 1281729.0 256.037872 4793.0 266.021606 6637.0 271.025146 2743192.0 272.03244 67437.0 273.040802 29343.0 283.025269 46960.0 299.020599 68294.0 300.027771 1480697.0 301.035461 515608.0 330.750061 4283.0 343.04483 7751.0 367.199585 4239.0 531.835571 4305.0 609.147095 3149018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122417 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122417 SCANS=19982 51.524158 3215.0 53.039139 8988.0 55.01852 15135.0 55.054649 4514.0 57.033989 121226.0 59.049809 6631.0 61.028801 33707.0 65.039124 6676.0 68.99749 29301.0 69.033958 74435.0 71.012848 4371.0 71.049561 655173.0 73.02877 22108.0 75.044617 26094.0 81.033791 50482.0 82.406403 3445.0 83.049377 32870.0 85.028664 828969.0 87.044167 20502.0 92.388298 4435.0 93.033592 15321.0 95.049454 14083.0 97.028481 84760.0 99.044144 13421.0 102.240753 3997.0 102.377792 3836.0 109.028343 41483.0 111.007622 50710.0 111.043892 19929.0 121.028343 44064.0 123.044083 15286.0 127.038818 40139.0 129.054703 185015.0 130.063889 4665.0 135.043472 4993.0 137.023392 162828.0 137.034058 7960.0 145.049408 33934.0 145.062256 6369.0 147.065399 43686.0 149.023865 25740.0 151.298141 3740.0 153.004028 6337.0 153.018219 184348.0 161.060059 15135.0 163.039185 27996.0 165.018204 120470.0 166.026138 17868.0 171.030029 4214.0 173.059937 16920.0 183.028214 51970.0 183.044098 7248.0 187.039108 7882.0 191.034409 7665.0 195.028809 19030.0 201.054504 80821.0 205.049728 16560.0 210.09787 6968.0 213.056656 5095.0 219.027603 8402.0 219.065903 18220.0 228.042297 6127.0 229.049438 243888.0 232.036774 5197.0 247.059738 56305.0 257.044403 180192.0 257.074982 6030.0 274.046631 36318.0 275.05368 17538.0 285.039215 86317.0 303.049561 4693484.0 345.060974 7585.0 465.10376 43656.0 585.160706 3387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122418 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122418 SCANS=19983 52.84507 3975.0 55.054451 3935.0 57.033852 15479.0 59.049519 3763.0 66.740433 5047.0 71.013092 4962.0 71.049507 95036.0 83.0494 6816.0 85.028603 92432.0 92.373444 4640.0 104.282669 6299.0 111.043083 3591.0 157.964828 3977.0 169.047226 5680.0 185.041855 15348.0 187.058258 4987.0 209.66069 5499.0 285.575348 4044.0 303.381042 3961.0 324.023315 121759.0 324.063812 7103.0 325.031158 41391.0 331.099304 355677.0 361.041901 5339.0 472.305267 3503.0 487.082611 22577.0 572.525513 3847.0 596.131287 4312.0 633.142029 6632927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122419 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122419 SCANS=19984 53.039131 4174.0 55.018341 2839.0 55.054871 3056.0 57.033951 56097.0 59.049721 4625.0 61.028759 14248.0 65.038757 3846.0 68.99752 4998.0 69.03405 29907.0 71.012917 3856.0 71.0495 301642.0 73.028664 14173.0 75.044441 12172.0 81.033669 15792.0 83.049393 6182.0 85.028603 372990.0 87.044289 14870.0 91.038689 3570.0 97.028183 25868.0 99.043808 4905.0 109.028053 18295.0 111.007591 20016.0 111.043243 4813.0 121.028053 23316.0 123.044083 4136.0 127.038857 17197.0 129.054459 79522.0 130.207626 2799.0 136.194 3514.0 137.023239 62389.0 142.379791 4059.0 145.049164 7875.0 147.065094 19884.0 149.022995 13426.0 151.041351 3166.0 153.018158 74731.0 161.059738 6042.0 163.039078 17096.0 165.018311 53179.0 166.025879 3178.0 170.187073 3362.0 173.058899 4131.0 182.73262 3339.0 183.028595 15626.0 183.045105 3182.0 187.03804 4590.0 195.02832 4595.0 201.054291 34339.0 208.991882 3843.0 209.011627 7883.0 229.049332 103965.0 247.059448 18365.0 257.044037 73759.0 274.046356 20766.0 275.054443 4274.0 280.539124 3354.0 285.039276 42954.0 292.617218 3619.0 303.049469 2191765.0 312.850677 3507.0 315.047424 3516.0 465.103363 15208.0 585.743225 3423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122420 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122420 SCANS=19985 55.054821 3412.0 57.034019 15807.0 57.34367 3165.0 59.049641 3979.0 62.036942 3306.0 66.632874 3380.0 68.144234 3302.0 71.012817 3601.0 71.049477 72700.0 75.044746 4181.0 83.049049 5105.0 85.028603 75231.0 90.982529 3669.0 111.044403 3358.0 118.639198 6209.0 127.29158 3660.0 144.189011 3757.0 169.047012 4804.0 185.041916 17351.0 324.022583 111902.0 325.031647 37376.0 331.099274 308370.0 361.040283 7561.0 487.080841 18552.0 633.141968 5938777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122421 PEPMASS=1219.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122421 SCANS=19986 92.384354 5872.0 95.689796 5840.0 107.013779 40249.0 108.021271 9896.0 109.029633 16108.0 121.02951 35514.0 124.017059 6463.0 135.00885 7672.0 150.991058 12753.0 151.003723 189501.0 163.003799 46664.0 169.013962 10748.0 171.340225 6899.0 178.999146 85202.0 187.041199 8072.0 190.998352 7547.0 199.040375 14358.0 211.040909 12630.0 215.035233 7734.0 216.04422 7751.0 226.027695 35244.0 227.035217 47219.0 229.050903 11899.0 239.035248 7267.0 243.03009 178524.0 245.045761 13825.0 254.0224 45157.0 255.030182 568194.0 271.025055 1211771.0 272.033447 36659.0 273.041626 15563.0 283.025085 26968.0 299.019501 16428.0 300.02771 1007297.0 301.035614 201489.0 411.322968 8173.0 422.81485 8702.0 450.067657 6246.0 501.001801 7605.0 609.146912 2512537.0 611.901672 6995.0 645.138916 6500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122422 PEPMASS=1219.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitamin P CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 INCHIAUX=IKGXIBQEEMLURG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122422 SCANS=19987 86.950859 5636.0 107.013733 28598.0 109.029358 11847.0 121.029053 8982.0 151.003769 120193.0 159.044861 5601.0 159.32724 6480.0 163.004227 33810.0 175.456116 7768.0 178.998428 45668.0 199.039886 7062.0 201.056152 8167.0 211.040512 6259.0 215.035217 7436.0 226.026077 9217.0 227.0354 34256.0 243.029785 109938.0 245.044922 8704.0 247.237961 7426.0 254.023712 28535.0 255.030075 321746.0 271.025146 766713.0 272.032898 30485.0 299.019592 8935.0 300.02774 686877.0 301.03476 108792.0 609.147034 1551398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122423 PEPMASS=417.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-({[2-chloro-5-(trifluoromethyl)phenyl]amino}thioxometh yl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(S)=Nc2cc(C(F)(F)F)ccc2Cl)cc1OC INCHI=InChI=1S/C17H14ClF3N2O3S/c1-25-13-6-3-9(7-14(13)26-2)15(24)23-16(27)22-12-8-10(17(19,20)21)4-5-11(12)18/h3-8H,1-2H3,(H2,22,23,24,27) INCHIAUX=IPSNNBMWRBBTEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122423 SCANS=19988 82.426743 2581.0 88.541618 2782.0 92.407661 2423.0 107.116364 2314.0 118.009087 3242.0 130.992401 14277.0 138.015778 17448.0 154.229462 2462.0 158.022202 59786.0 180.066513 439144.0 180.988998 12914.0 193.998779 295326.0 201.994034 27507.0 215.997253 177369.0 216.021133 5961.0 217.005676 36109.0 218.993866 41015.0 230.986191 4001.0 235.95401 2949.0 246.983261 21358.0 266.98526 2939.0 337.025909 3397.0 351.005341 19126.0 356.977386 2708.0 358.046295 16845.0 365.021118 10215.0 366.028503 10450.0 381.052734 217256.0 416.977753 39247.0 417.029144 3556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122424 PEPMASS=419.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-({[2-chloro-5-(trifluoromethyl)phenyl]amino}thioxometh yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NC(S)=Nc2cc(C(F)(F)F)ccc2Cl)cc1OC INCHI=InChI=1S/C17H14ClF3N2O3S/c1-25-13-6-3-9(7-14(13)26-2)15(24)23-16(27)22-12-8-10(17(19,20)21)4-5-11(12)18/h3-8H,1-2H3,(H2,22,23,24,27) INCHIAUX=IPSNNBMWRBBTEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122424 SCANS=19989 51.023338 16196.0 53.002769 4264.0 53.03635 5472.0 53.03907 127509.0 55.018242 7466.0 59.40081 2976.0 65.038918 46778.0 66.042793 3929.0 66.046783 117409.0 67.054733 7275.0 68.02594 5438.0 68.997513 39739.0 69.033859 32756.0 75.04406 3839.0 77.038857 34457.0 78.046387 4286.0 79.018303 13604.0 79.054497 366738.0 81.033821 27109.0 81.070129 75990.0 82.041344 21691.0 82.412132 4071.0 83.04921 12348.0 83.210518 3654.0 85.028374 6608.0 90.43438 2853.0 91.054253 25957.0 92.025597 28385.0 93.033333 4896.0 94.041359 221751.0 95.012444 7203.0 95.049171 57964.0 98.036484 41215.0 104.299026 3954.0 105.03344 35710.0 105.044632 19277.0 107.012573 12353.0 107.049187 24695.0 109.0205 5576.0 109.028358 90099.0 109.064774 190073.0 110.035599 4291.0 111.007507 45977.0 121.028236 47481.0 122.03614 288149.0 124.051178 11518.0 125.059471 4951.0 126.031143 129884.0 135.044006 11903.0 136.229645 3495.0 137.023117 15239.0 137.059784 15447.0 139.075104 16579.0 141.054428 41920.0 154.025879 22728.0 155.07016 199743.0 164.504166 3402.0 165.054474 5799719.0 165.607773 4036.0 182.080719 6521.0 211.811981 3975.0 312.244873 3031.0 350.895844 3741.0 357.481567 3562.0 419.036499 13999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122425 PEPMASS=461.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-bromophenyl 1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 INCHI=InChI=1S/C25H21BrN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3 INCHIAUX=IHYVKBVHQBRKTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122425 SCANS=19990 50.015518 5082.0 51.023479 36716.0 52.031151 14963.0 55.018211 4889.0 58.491119 3258.0 62.766201 3419.0 74.156372 3122.0 74.421982 3018.0 75.790199 2980.0 79.018021 3085.0 91.054176 5690.0 94.035393 3658.0 94.041496 65876.0 98.036324 3972.0 101.210197 3167.0 115.054077 6191.0 117.069557 6936.0 118.644272 3296.0 121.064842 168928.0 130.040909 4314.0 130.064758 6939.0 130.949234 53983.0 136.075394 11040.0 144.080841 181613.0 145.064789 76857.0 149.074936 3444.0 150.897919 3141.0 154.064865 14084.0 154.949203 4988.0 168.964447 7187.0 172.959213 14252.0 182.943802 2243518.0 184.941467 110315.0 184.958237 4817.0 204.080307 16991.0 211.97081 4450.0 216.292648 3326.0 217.088181 6686.0 218.096481 30587.0 219.103806 17759.0 230.096268 54543.0 231.10437 24462.0 232.075745 63976.0 234.088501 3744.0 235.09845 12996.0 246.091583 36556.0 247.098099 56133.0 250.122742 18045.0 260.106506 13248.0 261.113708 5176.0 262.122162 67013.0 310.993225 11802.0 318.011841 3789.0 326.017334 17350.0 353.028107 989121.0 461.080719 57593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122426 PEPMASS=483.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-bromophenyl 1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 INCHI=InChI=1S/C25H21BrN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3 INCHIAUX=IHYVKBVHQBRKTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122426 SCANS=19991 56.183151 2626.0 70.229042 2399.0 82.389763 2798.0 92.369926 2958.0 102.811272 2449.0 112.305061 2578.0 141.151123 2873.0 171.689468 2443.0 214.804184 2542.0 233.952347 92289.0 274.980042 3645.0 293.335571 2702.0 483.067627 563245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122427 PEPMASS=459.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-bromophenyl 1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 INCHI=InChI=1S/C25H21BrN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3 INCHIAUX=IHYVKBVHQBRKTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122427 SCANS=19992 50.47263 2501.0 57.82251 2338.0 66.750076 3220.0 68.995354 5692.0 73.959923 2883.0 78.91864 145866.0 82.409401 3113.0 82.980598 2819.0 83.424454 2747.0 92.387131 3121.0 92.995323 3021.0 106.928268 5014.0 146.960648 5425.0 168.990173 2769.0 174.95575 3409.0 180.990692 2866.0 218.060471 3960.0 231.068588 19868.0 232.076843 751285.0 233.084549 250375.0 233.111694 4648.0 242.983826 2845.0 248.10817 269398.0 254.986343 3235.0 304.982391 3106.0 335.453949 2591.0 342.980957 4359.0 352.984131 3882.0 354.979523 17561.0 374.987244 3311.0 392.979797 4888.0 418.978912 3367.0 438.975952 3053.0 458.969604 19123.0 459.07135 224484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122428 PEPMASS=505.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-bromophenyl 1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1 INCHI=InChI=1S/C25H21BrN2O2/c1-30-17-12-10-16(11-13-17)24-23-19(18-6-3-5-9-22(18)27-23)14-15-28(24)25(29)20-7-2-4-8-21(20)26/h2-13,24,27H,14-15H2,1H3 INCHIAUX=IHYVKBVHQBRKTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122428 SCANS=19993 52.094978 2545.0 60.66608 2534.0 71.548241 2449.0 78.9188 6222.0 104.29837 2787.0 117.164047 2508.0 118.668411 4023.0 136.211639 2386.0 136.932678 4510.0 146.961609 6194.0 149.301514 2652.0 164.928131 12752.0 174.956512 4234.0 194.42543 2440.0 207.764801 11476.0 232.077621 32940.0 232.915192 5107.0 233.083923 19836.0 242.942657 3246.0 242.986496 3386.0 248.109009 5235.0 254.986572 3563.0 290.981628 3440.0 304.983429 4783.0 322.035919 2562.0 354.979126 4841.0 365.956909 2607.0 444.972137 2820.0 459.073212 26292.0 464.978668 5270.0 484.980286 4386.0 504.977753 13005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122429 PEPMASS=530.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-butoxyphenyl)carbonylamino]-3-(4-chlorophenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36)/b29-20- INCHIAUX=RBESFJUVYJPCPY-BRPDVVIDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122429 SCANS=19994 50.651791 3203.0 55.018421 9420.0 57.070469 58538.0 58.67141 3879.0 62.76244 3362.0 65.039124 136576.0 68.997627 20703.0 69.034027 3736.0 71.013344 26205.0 73.956444 4096.0 79.018219 6240.0 79.6101 3747.0 91.054626 4210.0 92.384453 5059.0 93.701508 3738.0 109.02877 16370.0 111.044327 66426.0 115.054466 7316.0 117.057259 6143.0 117.069839 18931.0 121.028557 5636613.0 127.505577 3512.0 130.065231 16660.0 131.085815 15026.0 134.122299 3987.0 141.070053 7829.0 143.07309 306256.0 150.010712 27057.0 150.994873 4041.0 156.081238 7124.0 157.088379 26994.0 157.582504 3790.0 158.096588 5472390.0 175.123108 522083.0 177.091141 1580499.0 196.016174 86211.0 210.153061 4688.0 210.173508 4416.0 224.010468 15176.0 282.031067 7147.0 300.04248 5432.0 356.104706 1213669.0 358.099609 4043.0 418.156738 3954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122430 PEPMASS=528.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-butoxyphenyl)carbonylamino]-3-(4-chlorophenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36)/b29-20- INCHIAUX=RBESFJUVYJPCPY-BRPDVVIDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122430 SCANS=19995 81.848213 3088.0 88.508957 2394.0 93.034492 4214.0 99.329468 2792.0 108.021744 3794.0 118.029823 37967.0 125.016113 6323.0 135.000275 10328.0 146.024414 30747.0 150.011658 40806.0 156.081711 5192.0 159.032669 16664.0 160.040588 20732.0 163.403168 2610.0 173.108292 43110.0 192.103607 4642.0 199.087494 25364.0 208.772385 4413.0 208.790283 4581.0 212.966263 2852.0 216.034821 3111.0 216.103424 4502.0 221.012253 11267.0 243.021698 442382.0 244.029022 60143.0 255.023712 9542.0 270.032837 19121.0 270.950989 2673.0 271.041962 3268.0 295.030457 3945.0 296.035736 39123.0 297.041748 4711.0 301.061584 5490.0 301.100037 145793.0 309.044067 15390.0 328.113373 4874.0 353.104889 30058.0 355.340302 2834.0 363.7052 2995.0 369.826294 2983.0 510.194 5672.0 528.206177 532047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122431 PEPMASS=552.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-butoxyphenyl)carbonylamino]-3-(4-chlorophenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36)/b29-20- INCHIAUX=RBESFJUVYJPCPY-BRPDVVIDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122431 SCANS=19996 52.431221 3152.0 60.720039 3137.0 88.707603 2971.0 92.387077 5175.0 104.295563 3474.0 107.487877 3149.0 121.028557 6326.0 126.802521 3127.0 143.073013 11815.0 158.096298 50267.0 197.105453 7404.0 219.420975 4017.0 222.413467 3441.0 275.297394 3588.0 307.314392 3422.0 350.363892 3358.0 552.203003 4874882.0 555.578918 4228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122432 PEPMASS=574.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-butoxyphenyl)carbonylamino]-3-(4-chlorophenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C31H32ClN3O3/c1-3-4-19-38-25-15-11-23(12-16-25)30(36)35-29(20-22-9-13-24(32)14-10-22)31(37)33-18-17-26-21(2)34-28-8-6-5-7-27(26)28/h5-16,20,34H,3-4,17-19H2,1-2H3,(H,33,37)(H,35,36)/b29-20- INCHIAUX=RBESFJUVYJPCPY-BRPDVVIDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122432 SCANS=19997 52.65168 2931.0 66.374527 2930.0 86.566467 2504.0 117.528389 3433.0 136.237961 3411.0 185.434906 3249.0 209.264069 6431.0 220.43605 3544.0 229.587784 2619.0 243.021713 13396.0 337.655457 3131.0 351.963501 2905.0 385.13916 2867.0 388.687347 2861.0 528.206177 24000.0 581.933777 3301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122433 PEPMASS=378.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(5-chloro-4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H20ClNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=AWRDPPOFOQSLSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122433 SCANS=19998 55.738789 3027.0 71.888809 2801.0 71.894089 2800.0 105.069901 3746.0 114.711014 2795.0 115.054138 5782.0 117.057098 15780.0 130.065536 6593.0 131.073074 3870.0 132.044083 3473.0 132.080688 12419.0 133.052795 3028.0 135.313034 3151.0 136.249817 3380.0 149.048859 3080.0 160.075714 1108847.0 161.083801 17648.0 164.070236 3832.0 188.070557 1560263.0 190.086517 26452.0 192.065384 12760.0 193.07309 5311.0 202.08493 4002.0 212.733673 3942.0 220.096741 4425135.0 267.089355 4011.0 278.074585 3257.0 295.084686 6376.0 296.090057 16893.0 302.057892 5596.0 314.056366 12268.0 331.058868 6000.0 346.082336 37668.0 378.095337 3757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122434 PEPMASS=376.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(5-chloro-4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H20ClNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=AWRDPPOFOQSLSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122434 SCANS=19999 51.21666 2119.0 89.632736 2145.0 92.315292 2361.0 104.325974 2588.0 141.982773 222632.0 148.040085 3365.0 157.006241 38331.0 158.02388 2932.0 158.061096 11730.0 160.077255 5516.0 174.056229 5000.0 181.897949 4037.0 203.059479 3270.0 218.082443 51121.0 223.170486 2256.0 235.047714 3864.0 291.315125 2428.0 319.561157 2618.0 333.974091 2421.0 353.199219 2430.0 376.095947 173953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122435 PEPMASS=400.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(5-chloro-4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H20ClNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=AWRDPPOFOQSLSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122435 SCANS=20000 53.733669 2367.0 71.666397 2843.0 92.407219 3122.0 94.347076 2343.0 118.68853 2528.0 118.895866 2554.0 130.374969 2474.0 158.018631 2869.0 239.171814 3040.0 400.09198 2222046.0 418.10379 27187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122436 PEPMASS=412.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(5-chloro-4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahy droquinoline-3-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C19H20ClNO5/c1-9-15(19(24)26-3)16(17-12(21-9)5-4-6-13(17)22)10-7-11(20)18(23)14(8-10)25-2/h7-8,16,21,23H,4-6H2,1-3H3 INCHIAUX=AWRDPPOFOQSLSL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122436 SCANS=20001 61.673431 2377.0 62.486629 2342.0 73.974426 2477.0 141.982773 234827.0 148.040848 2835.0 157.006348 9748.0 158.061035 11138.0 162.056259 3434.0 174.055969 2884.0 184.306488 2454.0 203.058823 15076.0 218.082062 64165.0 235.048996 10822.0 268.022552 3714.0 284.051544 3563.0 376.095917 365970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122437 PEPMASS=478.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxo-3-(N-propylcarbamoyl)chromen-7-yl 2-iodobenzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3I)cc2oc1=O INCHI=InChI=1S/C20H16INO5/c1-2-9-22-18(23)15-10-12-7-8-13(11-17(12)27-20(15)25)26-19(24)14-5-3-4-6-16(14)21/h3-8,10-11H,2,9H2,1H3,(H,22,23) INCHIAUX=YYGXHHQDGQSNIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122437 SCANS=20002 50.015621 98507.0 51.02343 66622.0 52.031281 176707.0 53.002651 8164.0 53.03915 17141.0 54.047039 4810.0 55.018341 94369.0 55.15799 4875.0 58.702221 4158.0 63.02372 6252.0 64.031197 53238.0 66.046822 7072.0 68.025902 6220.0 76.030952 74432.0 76.035347 4172.0 79.018127 51830.0 80.026016 59189.0 81.033768 146827.0 91.017563 13387.0 92.025726 38736.0 92.03672 13988.0 92.37619 4384.0 94.041412 3087402.0 96.045967 8372.0 98.036232 79511.0 104.026428 5968.0 104.280197 4238.0 107.01265 8957.0 112.015457 7579.0 178.935837 9415.0 202.933563 40226.0 207.15686 4941.0 217.92218 27270.0 220.945862 70006.0 230.929764 11633833.0 243.960709 36619.0 417.956238 494577.0 418.942169 7473.0 436.951019 910919.0 458.985535 15065.0 460.003601 297623.0 478.014069 1368234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122438 PEPMASS=499.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-oxo-3-(N-propylcarbamoyl)chromen-7-yl 2-iodobenzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3I)cc2oc1=O INCHI=InChI=1S/C20H16INO5/c1-2-9-22-18(23)15-10-12-7-8-13(11-17(12)27-20(15)25)26-19(24)14-5-3-4-6-16(14)21/h3-8,10-11H,2,9H2,1H3,(H,22,23) INCHIAUX=YYGXHHQDGQSNIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122438 SCANS=20003 52.0313 2615.0 55.155842 3206.0 73.947769 3602.0 81.034119 3447.0 81.962463 2806.0 92.372307 4025.0 94.041496 50341.0 104.276558 3350.0 118.88076 3237.0 133.563522 2777.0 161.618149 3250.0 165.054977 6571.0 188.033951 4152.0 230.929718 116820.0 499.996155 1274257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122439 PEPMASS=445.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl cholate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1 INCHIAUX=DLYVTEULDNMQAR-WSHFDDBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122439 SCANS=20004 50.445702 2989.0 62.420559 3165.0 63.712269 3163.0 71.845291 3631.0 86.245041 3138.0 92.365753 4143.0 92.559486 3564.0 104.272087 4504.0 210.726639 4243.0 314.155609 3631.0 444.780792 19383.0 445.291473 10518133.0 463.301575 92788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122440 PEPMASS=467.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl cholate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1 INCHIAUX=DLYVTEULDNMQAR-WSHFDDBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122440 SCANS=20005 54.056671 2205.0 71.297768 2323.0 78.960518 2303.0 92.379013 2993.0 105.879852 2276.0 116.276756 2224.0 133.986862 2449.0 160.759476 2801.0 176.929749 9709.0 194.488632 2334.0 194.940155 2817.0 199.218063 2389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122441 PEPMASS=845.614 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl cholate CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1 INCHIAUX=DLYVTEULDNMQAR-WSHFDDBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122441 SCANS=20006 59.049641 16569.0 65.039001 46185.0 67.054543 621462.0 69.070168 289545.0 71.049438 13506.0 71.355919 6252.0 72.867928 6272.0 73.065041 595456.0 78.046303 7692.0 79.049088 13428.0 79.054443 628961.0 81.070053 1584521.0 83.049301 132785.0 83.085663 337398.0 85.064888 163450.0 91.054207 581725.0 91.632736 6870.0 93.069878 1137831.0 95.048927 28957.0 95.08551 1511343.0 97.064827 76092.0 97.10125 74456.0 99.080437 216030.0 103.054123 14624.0 105.069748 1542605.0 107.085373 1442212.0 109.064697 256828.0 109.101044 771639.0 111.080254 56412.0 113.095909 10506.0 115.055206 27556.0 115.075233 928691.0 116.847542 6826.0 117.069656 283990.0 118.077309 7934.0 119.085403 1510432.0 121.064568 16688.0 121.101013 726276.0 123.080276 296373.0 123.09034 7235.0 123.11657 150216.0 125.09597 33360.0 127.075127 6866.0 128.061752 45035.0 129.069717 175467.0 129.090469 37266.0 130.077591 38158.0 131.085358 847285.0 133.101013 1373496.0 135.080429 135653.0 135.116547 465134.0 135.907715 7221.0 137.095978 149069.0 137.132904 12549.0 141.069641 28510.0 141.090652 154259.0 142.077988 64016.0 143.085312 618849.0 144.093292 68392.0 145.100983 1637222.0 147.080978 63838.0 147.116577 1018898.0 149.096008 226370.0 149.132324 218410.0 149.457764 8726.0 151.111481 48412.0 153.091629 8718.0 155.085175 124874.0 155.10643 65916.0 156.093018 52305.0 157.100937 1167181.0 158.108826 30505.0 159.080658 29238.0 159.116592 1474462.0 160.124252 16765.0 161.096634 69725.0 161.132172 591357.0 163.111801 109301.0 163.148285 70468.0 165.127182 14820.0 167.085587 46128.0 167.105179 51819.0 169.100845 407066.0 169.118546 16469.0 170.108749 48027.0 171.116501 991281.0 172.124344 46583.0 173.096619 88560.0 173.13208 517423.0 173.149307 15022.0 175.111771 239315.0 175.147842 234247.0 177.126907 113050.0 179.085419 31957.0 179.104126 13525.0 181.1008 86499.0 181.121811 48189.0 182.108627 10787.0 183.116592 599087.0 184.125168 49526.0 185.095871 122566.0 185.132126 1000386.0 186.139923 27218.0 187.111526 137979.0 187.14769 435173.0 189.126785 137149.0 189.163132 107328.0 191.142105 13505.0 193.100662 33324.0 193.120483 13741.0 194.108734 42159.0 195.116394 145444.0 195.137329 37289.0 196.124817 109484.0 197.13237 304217.0 198.139877 55590.0 199.112244 56740.0 199.147751 1220749.0 200.155655 15273.0 201.130386 61518.0 201.163467 366534.0 203.142975 69173.0 205.122406 30995.0 207.116135 32564.0 207.137604 93588.0 208.123825 9669.0 208.280273 26295.0 209.13208 842176.0 209.151642 33127.0 210.139954 48768.0 211.147659 535111.0 212.154068 50513.0 213.126038 59087.0 213.16333 1367474.0 214.170456 13705.0 215.143814 54893.0 215.179138 269701.0 217.158508 34296.0 219.138107 9893.0 221.132019 25949.0 221.15303 59400.0 222.140152 14070.0 223.147827 194183.0 223.169739 19416.0 225.126526 13390.0 225.163376 343190.0 227.116638 13754.0 227.142471 580989.0 227.17894 692625.0 229.158447 164951.0 229.186234 9554.0 229.194244 10549.0 231.173691 37012.0 233.152969 14564.0 234.141083 8537.0 235.145401 69708.0 235.169174 28429.0 237.162628 209711.0 239.17865 538114.0 241.158417 115252.0 241.194336 341941.0 243.17334 98451.0 247.167679 42016.0 249.16069 57926.0 251.179581 60808.0 253.160812 15877.0 253.194595 95609.0 254.202179 303254.0 255.176971 99714.0 255.206009 84243.0 259.168091 140032.0 261.183929 133963.0 263.176849 83493.0 265.194519 39167.0 267.174469 34545.0 267.210693 40987.0 269.190918 8208.0 273.184875 89737.0 275.199707 115136.0 277.193359 64932.0 278.202881 8308.0 279.208618 14196.0 281.189484 30504.0 281.223083 10339.0 287.199677 69418.0 291.208496 11335.0 293.22464 81040.0 295.204834 59519.0 295.241516 126263.0 299.197693 22727.0 301.212646 25993.0 309.221741 9402.0 309.256775 46361.0 313.213684 55187.0 315.230133 34248.0 319.241394 489157.0 327.23111 111925.0 337.251709 1014649.0 354.252045 8167.0 355.262909 88830.0 369.277893 10256173.0 387.288361 9774620.0 405.298981 416524.0 423.309845 14414.0 509.390839 8294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122442 PEPMASS=457.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl cholate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14?,15?,16-,17?,18?,19?,20-,21+,23?,24?,25?/m1/s1 INCHIAUX=DLYVTEULDNMQAR-WSHFDDBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122442 SCANS=20007 52.765251 2295.0 60.53566 2251.0 70.173561 2203.0 73.950104 2675.0 87.524963 2435.0 92.372223 3120.0 112.984619 2453.0 135.50148 2655.0 135.512802 2864.0 146.962143 2527.0 188.967041 2647.0 208.81279 7242.0 378.720459 2736.0 401.502258 2370.0 457.272461 5352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122443 PEPMASS=357.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-bromophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1Br INCHI=InChI=1S/C18H17BrN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=VBMHRWYILPGKJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122443 SCANS=20008 50.015381 7042.0 51.023479 25048.0 52.03117 4198.0 55.017719 3746.0 57.13839 2906.0 66.750664 3031.0 80.04953 4134.0 90.976349 24182.0 91.054047 30417.0 94.041298 48191.0 98.036377 3111.0 106.748787 3630.0 114.61882 3965.0 115.054237 36239.0 116.061447 7686.0 117.056999 54109.0 117.069489 99306.0 118.065781 4330.0 120.111679 3303.0 129.069504 19814.0 130.065125 85244.0 130.949097 42978.0 131.072739 19873.0 131.085251 75067.0 132.080536 17053.0 132.946701 15061.0 140.007828 3574.0 141.06955 59047.0 142.065353 11660.0 143.072891 1543314.0 156.080582 72645.0 156.94632 3959.0 157.08844 56280.0 158.096298 8395893.0 158.61055 3964.0 172.099533 21480.0 172.960114 6546.0 174.95726 6403.0 182.943481 922277.0 184.941406 524658.0 199.971527 19113.0 220.936172 7975.0 225.985992 76544.0 226.008423 3700.0 288.921783 5126.0 340.035431 18856.0 357.05957 278079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122444 PEPMASS=379.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-bromophenyl)-N-[2-(2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1ccccc1Br INCHI=InChI=1S/C18H17BrN2O/c1-12-13(14-6-3-5-9-17(14)21-12)10-11-20-18(22)15-7-2-4-8-16(15)19/h2-9,21H,10-11H2,1H3,(H,20,22) INCHIAUX=VBMHRWYILPGKJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122444 SCANS=20009 66.573013 2318.0 69.944107 2514.0 73.965439 3296.0 85.85804 2296.0 104.3013 2448.0 111.272041 2480.0 118.669647 2835.0 135.846512 2569.0 136.235779 2776.0 143.801407 2395.0 157.997604 2855.0 183.180084 2505.0 246.966385 2845.0 292.988373 2844.0 379.041077 2256273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122445 PEPMASS=773.481 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=salinomycin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1 INCHI=InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 INCHIAUX=KQXDHUJYNAXLNZ-XQSDOZFQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122445 SCANS=20010 57.070221 10482.0 59.32346 8240.0 65.086639 7958.0 66.007637 38554.0 67.054443 10366.0 69.033737 9066.0 85.064949 9039.0 92.380623 11238.0 93.069687 18496.0 95.085281 36371.0 105.031174 8331.0 105.069443 8588.0 105.546242 8214.0 107.085098 20508.0 109.101471 9055.0 111.080193 11122.0 121.101173 10118.0 123.079521 20941.0 124.012863 11148.0 133.025345 22113.0 134.033981 11679.0 134.070114 95377.0 137.131378 14056.0 147.115921 10959.0 149.057602 12961.0 151.073044 14023.0 161.056595 12777.0 162.100388 8816.0 163.074142 11134.0 163.108963 37121.0 165.051529 14412.0 165.087646 15681.0 165.126953 45474.0 172.049362 47253.0 177.088074 55033.0 179.103729 13040.0 185.09375 13313.0 189.051712 57558.0 191.827881 10919.0 204.075211 32854.0 205.083298 361614.0 205.11792 25365.0 207.098572 68763.0 207.135269 1597492.0 209.114548 40559.0 213.088623 30996.0 219.098755 127139.0 221.150757 127864.0 222.119904 10895.0 229.080841 29214.0 230.090759 41657.0 231.099915 16825.0 233.113892 21290.0 243.098907 183563.0 245.150238 9389.0 247.093674 11222.0 247.130295 11354.0 249.145676 1087871.0 259.127869 12636.0 261.108917 179927.0 265.140533 5816352.0 271.129425 14280.0 275.160583 18703.0 277.177002 13270.0 287.161682 15657.0 289.140259 48326.0 289.17749 47137.0 299.124786 12557.0 305.171783 137302.0 315.156067 13423.0 317.134796 51111.0 317.171448 13368.0 317.367889 10304.0 329.171661 17348.0 331.186401 12479.0 332.15863 35252.0 333.202881 760910.0 335.184143 12472.0 343.187347 55001.0 345.203156 184640.0 347.219055 20522.0 355.187714 129801.0 357.199615 17251.0 359.183807 15554.0 361.197693 377673.0 363.215057 15803.0 365.228333 55705.0 369.240234 14920.0 373.197784 494513.0 375.217773 11487.0 385.23288 152537.0 387.24826 108132.0 389.22876 20546.0 391.207031 47203.0 395.221161 16264.0 403.244568 5475795.0 405.259338 17177.0 413.228882 2441418.0 415.242706 36660.0 431.239532 8594272.0 457.290375 51859.0 475.300507 46616.0 485.322876 36770.0 495.303589 17343.0 503.334351 187580.0 513.2323 13611.0 513.317322 403604.0 531.328186 1259362.0 755.46875 442021.0 755.622498 10243.0 767.960022 11389.0 773.480042 21314402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122446 PEPMASS=733.489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=salinomycin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1 INCHI=InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 INCHIAUX=KQXDHUJYNAXLNZ-XQSDOZFQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122446 SCANS=20011 53.039169 5135.0 55.018311 23469.0 55.05463 28692.0 57.03392 40077.0 57.070351 16987.0 59.25037 3033.0 66.326469 3455.0 67.054512 57934.0 69.033783 127744.0 69.070168 82912.0 71.0494 32139.0 71.984627 3392.0 72.067017 3571.0 73.064949 5624.0 77.744011 3520.0 79.054382 49259.0 81.070061 136442.0 83.049393 20597.0 83.085823 15862.0 83.124207 3228.0 85.064903 26340.0 91.054451 39404.0 93.069817 98825.0 95.049217 49686.0 95.085518 160259.0 97.064751 133941.0 99.044029 17681.0 99.080223 78163.0 101.059662 16898.0 105.069817 64998.0 107.085327 120731.0 109.06472 37344.0 109.101044 111388.0 111.080353 83438.0 113.059662 6369.0 113.095741 6659.0 117.069809 5120.0 119.085373 83146.0 121.064934 26415.0 121.101013 75025.0 123.043953 17140.0 123.080116 41593.0 123.116722 41238.0 125.05912 4572.0 125.096222 22823.0 127.075798 7083.0 131.0858 24042.0 133.100601 27789.0 135.043686 33325.0 135.080093 32596.0 135.116928 18571.0 136.211426 4097.0 137.06012 13263.0 137.095947 59902.0 137.132202 69455.0 139.075455 24081.0 139.112 25847.0 141.127594 17835.0 143.085464 9068.0 145.064941 16780.0 145.101288 19455.0 147.080826 13595.0 147.116669 69217.0 149.059555 57637.0 149.095688 55175.0 149.132736 20370.0 151.075027 7721.0 151.111832 23708.0 151.147095 5152.0 153.128036 4724.0 155.106003 11773.0 159.080902 4699.0 159.117081 8771.0 161.095871 18567.0 161.131851 30329.0 163.075089 8125.0 163.111633 20298.0 165.091141 4305.0 165.126877 94575.0 167.106567 36949.0 167.143082 5296.0 171.101746 4669.0 171.116745 6523.0 173.059586 4320.0 175.111649 18922.0 179.14267 29879.0 183.137009 37311.0 185.096725 4224.0 185.117233 19919.0 187.112091 7063.0 189.126892 39943.0 189.20311 3791.0 190.735229 3711.0 191.106125 7184.0 191.142426 4028.0 199.111954 6741.0 201.12822 4534.0 203.107544 7164.0 203.141678 4028.0 205.086014 7966.0 207.137589 42444.0 211.09697 7396.0 213.127075 5847.0 215.106918 18103.0 217.121918 44622.0 218.78067 3999.0 219.173538 5724.0 219.664627 3714.0 225.124329 3782.0 225.148254 91075.0 229.121613 5072.0 237.185028 16404.0 241.160095 6644.0 259.168762 6668.0 269.152466 13473.0 283.169556 5551.0 287.165649 16635.0 301.177979 28650.0 303.197693 4877.0 307.227295 22872.0 311.199738 3960.0 313.214935 4241.0 325.237579 26275.0 343.250671 4946.0 355.225677 67976.0 373.236298 250657.0 391.246765 138569.0 399.289062 29139.0 417.302673 5947.0 425.268219 8822.0 437.305511 6921.0 437.542542 4308.0 443.278839 24911.0 455.31424 72904.0 456.415466 3415.0 461.289093 4240.0 467.311737 4307.0 473.325012 49282.0 491.337433 25617.0 520.205688 4163.0 679.454834 15814.0 697.462097 32350.0 715.475586 156358.0 722.757446 3690.0 733.487366 192443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122447 PEPMASS=749.484 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=salinomycin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1 INCHI=InChI=1S/C42H70O11/c1-11-29(38(46)47)31-15-14-23(4)36(50-31)27(8)34(44)26(7)35(45)30(12-2)37-24(5)22-25(6)41(51-37)19-16-32(43)42(53-41)21-20-39(10,52-42)33-17-18-40(48,13-3)28(9)49-33/h16,19,23-34,36-37,43-44,48H,11-15,17-18,20-22H2,1-10H3,(H,46,47)/t23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,33+,34+,36+,37-,39-,40+,41-,42-/m0/s1 INCHIAUX=KQXDHUJYNAXLNZ-XQSDOZFQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122447 SCANS=20012 56.571259 2806.0 79.022057 2918.0 83.049744 3881.0 85.029388 3779.0 87.044907 118094.0 89.3284 3380.0 92.391159 4544.0 95.049812 14581.0 97.065788 5282.0 99.081482 28999.0 104.301483 4666.0 104.308922 3480.0 113.492393 2997.0 123.0811 6693.0 136.231888 4358.0 137.097305 6395.0 139.112793 48940.0 151.076309 3691.0 157.997101 4157.0 165.091568 16916.0 175.345856 3471.0 203.107849 3662.0 221.118149 5847.0 241.144653 91170.0 297.594025 3139.0 407.242737 22521.0 507.332092 5950.0 542.625671 3515.0 731.476807 6208.0 749.484802 229170.0 760.280823 3971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122448 PEPMASS=253.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl (2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1ccc(OC)c(OC)c1OC INCHI=InChI=1S/C13H16O5/c1-15-10-7-5-9(6-8-11(14)16-2)12(17-3)13(10)18-4/h5-8H,1-4H3/b8-6+ INCHIAUX=BDPRQDJNPJRLOB-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122448 SCANS=20013 53.873619 2159.0 54.701328 2394.0 55.01828 6492.0 65.038773 3821.0 66.04673 3360.0 68.997391 14439.0 72.075813 2576.0 79.054558 21457.0 84.959747 2958.0 91.054329 58614.0 92.388779 3387.0 98.984138 5850.0 103.054413 23124.0 104.062141 5775.0 104.294968 3652.0 105.069656 24567.0 107.049057 113890.0 112.71389 3316.0 115.054131 3517.0 118.041061 29564.0 119.049011 32795.0 120.057213 3098.0 121.064827 24924.0 130.041336 4209.0 131.049377 18829.0 132.057007 11089.0 132.984085 2716.0 133.028366 12264.0 133.064941 54361.0 135.043976 103735.0 136.051712 10822.0 145.027969 6601.0 146.036545 18793.0 147.044067 55884.0 148.051773 15091.0 149.05954 17077.0 150.067459 34848.0 151.075302 6606.0 152.046814 14721.0 159.044281 3734.0 160.051666 23168.0 161.022888 3672.0 161.059372 22384.0 161.710876 2708.0 162.031281 5321.0 162.066879 35818.0 163.038818 577044.0 164.808731 2623.0 165.054306 20707.0 165.091095 13077.0 166.063034 22346.0 167.070312 19520.0 173.022766 3998.0 174.031189 3487.0 175.038589 26670.0 177.054459 197171.0 178.062164 161740.0 179.069687 5896.0 181.049545 11797.0 190.062469 43457.0 191.033722 1132405.0 192.039749 2894.0 193.085938 19468.0 195.8974 3101.0 205.049515 69986.0 206.039169 6155.0 206.057159 438242.0 211.096115 88267.0 221.080673 1857933.0 222.083969 4921.0 253.106201 16871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122449 PEPMASS=275.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl (2E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C=Cc1ccc(OC)c(OC)c1OC INCHI=InChI=1S/C13H16O5/c1-15-10-7-5-9(6-8-11(14)16-2)12(17-3)13(10)18-4/h5-8H,1-4H3/b8-6+ INCHIAUX=BDPRQDJNPJRLOB-SOFGYWHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122449 SCANS=20014 52.261559 2135.0 52.656689 2018.0 53.49485 1757.0 65.975517 2259.0 75.032448 2128.0 84.959763 14744.0 88.540733 2395.0 103.780647 2131.0 109.44368 1935.0 121.676933 1933.0 154.620209 2192.0 189.552734 2597.0 210.950165 4772.0 212.107529 3132.0 275.088654 411632.0 278.202606 2401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122450 PEPMASS=450.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio ]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1CC1CCCO1 INCHI=InChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(20)7-13(14)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=RULHWPATNPAGHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122450 SCANS=20015 53.00275 7091.0 55.054722 46429.0 56.965309 14091.0 57.03392 49291.0 57.067669 6608.0 57.070351 254644.0 65.039078 46882.0 67.054619 778913.0 69.483467 3704.0 72.065239 3531.0 83.049393 44842.0 84.057259 4269.0 85.064987 867692.0 90.364563 3198.0 112.066513 3600.0 126.012077 6271.0 128.866028 3633.0 137.045853 59177.0 149.045303 6522.0 153.023132 15534.0 154.005569 7570.0 155.013443 6630.0 156.022293 20341.0 163.061874 14576.0 167.002289 7227.0 168.010101 21577.0 169.017654 51619.0 170.036285 3538.0 175.061493 7002.0 181.01767 784320.0 183.033356 287511.0 193.020416 3623.0 195.033478 27426.0 198.424622 3153.0 199.027679 5486.0 203.013 14213.0 207.034348 5273.0 209.012558 602588.0 209.559113 6681.0 212.048691 6003.0 219.08757 18432.0 221.023315 18514.0 221.049301 26903.0 237.078873 4872.0 249.001022 16343.0 265.074951 79266.0 267.010925 39783.0 293.069824 4201311.0 294.373474 3860.0 386.024963 29673.0 404.037231 32504.0 409.05011 4118.0 450.098846 74902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122451 PEPMASS=448.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio ]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1CC1CCCO1 INCHI=InChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(20)7-13(14)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=RULHWPATNPAGHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122451 SCANS=20016 50.515789 2565.0 57.814281 2768.0 57.97509 33058.0 59.425838 3041.0 65.013939 19061.0 65.998047 6777.0 77.674927 2885.0 92.025322 21051.0 92.381447 3581.0 98.328377 2731.0 118.657158 2534.0 122.989822 3408.0 134.023178 12754.0 135.031281 324230.0 135.998856 3279.0 137.00499 5865.0 142.00618 32185.0 147.031265 5114.0 149.034134 18812.0 149.04686 3260.0 149.072037 123854.0 151.009903 3367.0 151.989563 3500.0 161.047836 2839.0 164.986649 3360.0 165.995407 140254.0 167.003326 86951.0 167.985718 5502.0 174.055222 3326.0 176.988724 13307.0 179.003479 547855.0 179.98558 7058.0 180.011673 45450.0 181.019257 58589.0 189.078415 6801.0 191.003235 13255.0 192.011536 3640.0 192.077667 3203.0 193.018433 6459.0 194.001724 17995.0 195.008926 16152.0 205.019119 6754.0 207.033737 10894.0 208.05394 4506.0 212.965881 6934.0 217.073151 31938.0 219.03595 36232.0 219.088837 218179.0 220.041061 3604.0 227.989151 48910.0 235.084076 6114.0 250.053192 428024.0 251.060883 200155.0 251.090775 5803.0 254.073822 4339.0 263.061951 16316.0 265.07666 578396.0 275.020935 17230.0 288.028687 11559.0 290.044281 17526.0 291.054749 19768.0 309.274048 3068.0 328.059662 4531.0 359.07962 4728.0 374.102844 302842.0 448.085571 199950.0 448.157349 5385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122452 PEPMASS=472.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio ]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1CC1CCCO1 INCHI=InChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(20)7-13(14)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=RULHWPATNPAGHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122452 SCANS=20017 56.965248 3840.0 62.96183 2957.0 172.035522 4605.0 173.006744 3770.0 174.19194 3295.0 189.991577 119414.0 190.999817 49725.0 202.998672 6926.0 204.007385 79166.0 205.014053 9655.0 211.058228 4613.0 213.07489 5527.0 221.021667 4592.0 230.995743 12618.0 241.069931 18759.0 243.084503 51714.0 252.99472 14882.0 267.011444 7141.0 271.004456 5070.0 273.042297 17368.0 315.052216 18112.0 364.666565 3304.0 386.027344 13451.0 388.025299 11947.0 431.011322 17574.0 472.081085 3975635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122453 PEPMASS=897.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio ]acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1CC1CCCO1 INCHI=InChI=1S/C19H20ClN5O4S/c1-28-14-5-4-11(20)7-13(14)23-15(26)9-30-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-29-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=RULHWPATNPAGHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122453 SCANS=20018 71.360222 3708.0 77.550056 3929.0 82.40493 4792.0 135.031067 41994.0 149.072418 7652.0 149.644455 3339.0 165.995499 13677.0 167.004257 5717.0 172.359406 3596.0 179.003204 57209.0 180.010757 4220.0 181.019394 4275.0 217.073349 3997.0 219.089188 31692.0 227.989502 3903.0 250.053101 67308.0 251.061249 32142.0 265.077362 66960.0 304.16803 4321.0 374.102692 45997.0 448.085144 134645.0 719.31366 3914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122454 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122454 SCANS=20019 54.394192 2703.0 57.034081 64922.0 60.18063 3033.0 66.745293 2899.0 67.018593 4131.0 69.034142 22313.0 73.953163 2795.0 78.562424 2448.0 80.026382 14073.0 81.034172 72142.0 82.400543 3996.0 83.01355 71699.0 92.38192 3590.0 93.034378 36311.0 93.083054 2682.0 95.013634 22319.0 95.050003 95981.0 97.029297 169634.0 99.044907 6301.0 104.286613 3245.0 105.034721 5289.0 107.050133 12787.0 108.021507 25967.0 109.029282 587460.0 111.044952 11340.0 113.060806 4152.0 117.034576 4985.0 121.029221 89133.0 122.037331 17009.0 123.044922 474001.0 124.016434 6357.0 125.024117 300332.0 131.050034 4893.0 133.029572 5939.0 133.065796 3515.0 135.044769 43916.0 137.024109 184494.0 138.031708 25861.0 139.039841 93405.0 143.049576 3901.0 143.410614 2695.0 145.028992 33538.0 146.036789 26924.0 146.960968 4466.0 147.045227 12427.0 149.024139 75455.0 149.060455 4553.0 150.032013 38269.0 151.039719 175953.0 157.065475 13907.0 158.036942 5314.0 159.044876 79679.0 160.052658 36855.0 161.024536 17775.0 161.060471 95866.0 162.031784 29198.0 163.039627 37987.0 164.011169 75275.0 165.018997 61665.0 166.026688 4471.0 167.034241 23173.0 173.060745 28086.0 174.031693 11312.0 174.069595 3784.0 174.955078 11162.0 175.039062 31921.0 175.076126 48422.0 177.055603 16730.0 179.034531 81829.0 183.044357 3076.0 185.060822 25109.0 187.039734 87277.0 188.047501 67826.0 189.054398 3632.0 190.026688 3420.0 199.07692 19463.0 201.055618 21276.0 202.063232 39217.0 203.035385 13740.0 203.07106 180709.0 205.050186 93081.0 209.01506 6496.0 211.041306 3109.0 212.047882 18400.0 217.086243 5922.0 221.081467 65786.0 227.070663 31269.0 229.049881 10425.0 230.058212 13322.0 231.030823 5863.0 245.08165 307634.0 247.063477 10120.0 261.889771 3571.0 271.061676 17651.0 289.071716 1295907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122455 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122455 SCANS=20020 51.746868 2722.0 57.034081 81951.0 58.746029 3174.0 65.221931 3034.0 66.763184 3283.0 69.034187 21449.0 70.056297 2653.0 73.973221 2917.0 77.271652 3029.0 80.026543 4676.0 81.034348 66336.0 83.013634 79253.0 85.029388 5079.0 86.627373 3043.0 92.402786 3359.0 93.034447 45293.0 95.013847 22891.0 95.050148 115774.0 97.029419 162475.0 99.044861 11611.0 105.034401 5007.0 107.050293 5222.0 108.021606 25005.0 108.174782 2821.0 109.02948 592465.0 111.045212 6307.0 115.054947 3287.0 117.034576 5437.0 120.021393 2980.0 121.029503 86898.0 122.037216 21373.0 123.045151 454315.0 124.016792 6753.0 125.02433 305696.0 131.049927 5536.0 133.029099 11195.0 133.065796 4508.0 135.045242 55747.0 137.024338 189373.0 138.031982 25628.0 139.040054 85933.0 143.050049 3481.0 145.029266 39762.0 146.037659 27866.0 146.961227 4720.0 147.045242 14893.0 149.024445 84673.0 150.032211 36710.0 151.0401 190167.0 151.054184 6129.0 154.02742 14531.0 157.065964 10986.0 158.037521 6265.0 159.045074 69448.0 160.052948 43484.0 161.024857 22227.0 161.060806 85321.0 162.03244 30549.0 163.040176 30691.0 164.011749 74631.0 165.019424 62162.0 166.02681 4344.0 167.035629 20365.0 173.061111 26593.0 174.032364 13116.0 174.955765 4756.0 175.040497 30074.0 175.076431 56729.0 177.055954 14993.0 179.035065 81840.0 184.053543 5051.0 185.060501 22137.0 187.040146 80020.0 188.048172 62783.0 199.076447 6440.0 200.007706 2865.0 201.055054 22689.0 201.090179 2961.0 202.064636 29515.0 203.038864 20748.0 203.071396 184430.0 205.050705 99943.0 212.047714 12201.0 217.050354 4431.0 217.085968 5286.0 221.081604 73825.0 227.071518 22918.0 229.050415 5243.0 230.05777 6515.0 231.030258 10465.0 245.081924 344885.0 247.060745 11742.0 270.651184 3304.0 271.061615 13132.0 289.071869 1300539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122456 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122456 SCANS=20021 50.160439 2895.0 57.034019 38407.0 66.755287 3976.0 68.997887 2566.0 69.034142 5629.0 70.929962 2354.0 77.734642 3162.0 80.026611 5030.0 80.580811 2249.0 81.034409 35532.0 82.414703 2983.0 83.013634 39386.0 83.954857 2760.0 93.034378 22613.0 95.013641 11551.0 95.050034 57975.0 97.029419 80057.0 99.044868 3801.0 104.307808 3687.0 105.034607 3449.0 107.050667 2497.0 108.021683 16208.0 109.029427 315224.0 111.044998 4028.0 113.505371 2408.0 117.034576 3169.0 118.679993 2904.0 119.282654 2910.0 121.029388 43758.0 122.03727 10899.0 123.008774 2646.0 123.045143 260403.0 124.016777 3496.0 125.024292 154700.0 131.049271 3001.0 133.029846 3114.0 135.045456 21056.0 136.24054 4307.0 137.012772 5133.0 137.024216 97564.0 138.032043 12906.0 139.0401 44760.0 143.050049 3916.0 145.029114 16701.0 146.037674 20949.0 146.960068 2631.0 147.044006 9188.0 149.024338 41465.0 149.060867 2635.0 149.074661 2677.0 150.032288 22060.0 151.039963 95758.0 155.621964 2938.0 157.06575 4076.0 158.036987 2686.0 159.045181 43925.0 160.052811 22663.0 161.024399 5801.0 161.060593 54209.0 162.031952 13248.0 163.039673 17209.0 164.01152 40451.0 165.019714 37836.0 166.027084 4325.0 167.034607 10967.0 173.060226 14704.0 174.032959 4389.0 174.955124 3653.0 175.039795 16472.0 175.076797 25371.0 177.055161 3225.0 179.03479 50599.0 185.061249 6052.0 187.039886 44625.0 188.047607 37091.0 199.076279 5512.0 201.055481 11836.0 202.063583 16018.0 203.03627 5118.0 203.071274 92140.0 205.050293 52915.0 209.82019 2746.0 212.047882 3555.0 221.082321 34795.0 227.071671 12262.0 229.049881 4718.0 230.05867 4347.0 245.081802 172831.0 245.110168 5777.0 247.059998 2843.0 271.061584 4130.0 289.071808 637088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122457 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122457 SCANS=20022 53.039108 4431.0 55.018379 21813.0 65.039062 21403.0 67.018303 4506.0 67.054733 30978.0 68.997421 37427.0 69.033958 5402.0 79.054237 3931.0 83.049469 32645.0 85.028488 5464.0 91.054367 31596.0 92.370407 4536.0 93.033569 21998.0 95.049248 55328.0 97.028664 6529.0 102.726044 2842.0 105.033737 11906.0 105.069763 6260.0 107.049049 6691.0 111.007408 4462.0 111.044197 54955.0 115.054314 23902.0 119.049103 122832.0 121.028427 3142.0 123.04409 1176453.0 127.038918 21923.0 131.048737 5027.0 133.064819 21776.0 135.043854 6021.0 137.023331 20665.0 137.059525 13103.0 139.039093 1634548.0 140.746124 2780.0 143.049164 64448.0 147.044083 358808.0 149.059418 3664.0 151.038818 36199.0 151.075531 12282.0 153.054413 16734.0 157.960251 3143.0 159.044647 12709.0 161.059784 162748.0 163.038727 26532.0 165.054718 225893.0 169.049316 21291.0 171.044449 4611.0 177.054779 22164.0 178.866364 3016.0 179.070374 54103.0 181.048981 6039.0 189.054642 33191.0 192.728363 2827.0 203.07106 4431.0 207.065262 60536.0 249.075302 22933.0 273.076538 26619.0 291.085968 171173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122458 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122458 SCANS=20023 51.172829 2379.0 53.039021 5403.0 55.01828 24932.0 60.694851 2479.0 65.038948 17288.0 67.054626 34977.0 68.077293 2545.0 68.997467 39812.0 69.033783 3772.0 71.234756 2654.0 73.513657 2857.0 82.405441 2586.0 83.049294 24614.0 85.028687 6029.0 88.367188 2495.0 91.054153 29471.0 93.033478 23100.0 95.049103 50949.0 97.028061 11691.0 105.033607 10209.0 105.069931 5502.0 107.048927 11635.0 111.007233 3105.0 111.043953 57738.0 115.054047 27801.0 118.659714 2774.0 119.049072 113319.0 121.028183 3740.0 123.043877 1134842.0 127.038498 20425.0 131.049255 4238.0 133.028137 3397.0 133.064728 22644.0 135.0439 11209.0 137.023438 20781.0 137.05986 16548.0 139.038849 1657589.0 143.048859 59125.0 147.043854 345453.0 149.059174 5035.0 151.038727 39016.0 151.075073 10783.0 153.054794 15007.0 159.043594 6644.0 161.059402 183159.0 163.038788 24196.0 165.054413 243599.0 169.049103 30045.0 177.053925 22077.0 179.070038 42830.0 181.049133 12590.0 189.054581 36537.0 207.06488 65760.0 215.255753 3592.0 249.075134 22997.0 273.075256 30701.0 291.085693 157134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122459 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122459 SCANS=20024 53.039059 5316.0 55.01825 17434.0 65.038872 11854.0 67.054688 21703.0 68.997429 19319.0 69.001534 2492.0 69.033577 2736.0 72.506401 2946.0 74.762108 2505.0 81.03363 3951.0 82.400009 2857.0 83.049156 14077.0 85.028671 4844.0 91.054367 15863.0 92.380127 3191.0 93.03373 17891.0 95.049141 33830.0 97.028358 3600.0 104.289482 2870.0 105.033699 2574.0 105.069817 4983.0 107.04892 5793.0 111.0439 41643.0 112.158127 2762.0 115.054199 13087.0 118.659073 3043.0 119.049072 80796.0 123.04393 781159.0 126.849632 2448.0 127.038857 6030.0 131.048874 3024.0 133.064484 15690.0 135.04393 5228.0 135.126755 2430.0 136.205673 2604.0 137.023438 3892.0 137.059891 13317.0 139.038925 1087294.0 143.049118 38976.0 147.043961 250324.0 149.058502 3324.0 151.0392 24306.0 153.054672 10021.0 161.05954 113349.0 163.039108 20314.0 165.054581 165694.0 169.049377 10339.0 177.054474 15889.0 179.070053 32889.0 181.049469 9780.0 189.054276 22202.0 207.064911 46362.0 237.704529 3040.0 249.077057 14998.0 273.076294 16410.0 291.085999 116005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122460 PEPMASS=579.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122460 SCANS=20025 56.303719 3103.0 66.742691 2979.0 74.674957 2598.0 75.169449 2815.0 80.669388 3129.0 81.034592 3987.0 95.049583 3172.0 97.029213 4530.0 103.935791 2660.0 109.029617 33700.0 118.6577 2583.0 123.044853 20769.0 125.024132 19928.0 137.024185 17556.0 149.023849 3616.0 151.039948 11362.0 159.045227 3973.0 160.053543 2977.0 161.061661 3878.0 162.118515 2672.0 164.011917 4457.0 170.401367 2670.0 191.094833 2944.0 203.071396 12506.0 205.050369 4563.0 209.526505 6677.0 221.080765 3736.0 245.081848 15621.0 266.968811 4176.0 289.071655 143400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122461 PEPMASS=579.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122461 SCANS=20026 50.78265 2548.0 77.487961 2450.0 82.003616 2710.0 84.13591 2459.0 90.581871 2768.0 92.400017 4454.0 97.029541 3737.0 105.911293 3018.0 109.029968 17384.0 123.04541 11334.0 125.025017 4474.0 126.955673 2515.0 137.024429 6538.0 149.02504 3663.0 151.041077 4968.0 203.071548 12903.0 208.794998 11216.0 233.954254 2688.0 245.080811 4410.0 262.806152 3010.0 289.071991 66365.0 408.498993 2780.0 572.862122 3177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122462 PEPMASS=325.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cianidanol CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122462 SCANS=20027 50.434299 2320.0 50.45359 1928.0 66.751038 1954.0 83.013313 2530.0 95.049553 2737.0 97.029289 5637.0 104.304558 2812.0 109.029137 20586.0 123.044998 14172.0 125.024323 13291.0 137.024063 8956.0 149.023697 3004.0 151.039764 3578.0 179.034973 2698.0 203.071167 5266.0 210.904816 12028.0 235.921783 2468.0 245.081863 5446.0 256.911377 4898.0 289.071564 81762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122463 PEPMASS=611.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37) INCHIAUX=YJQPYGGHQPGBLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122463 SCANS=20028 51.890202 3034.0 52.149349 3370.0 60.008629 4170.0 60.33268 3682.0 77.99762 4067.0 80.34346 3824.0 92.369057 4735.0 105.034477 47470.0 106.941437 3640.0 109.029892 3550.0 121.029602 26441.0 122.037292 41990.0 123.045326 33921.0 128.731567 3477.0 131.03746 14186.0 132.045364 5681.0 134.037277 13054.0 134.06105 4243.0 135.045303 53740.0 137.024399 154128.0 138.032486 43058.0 144.045731 14508.0 145.053238 32887.0 149.011292 7539.0 149.024414 172978.0 150.018311 6749.0 150.032211 192335.0 151.040695 3816.0 159.032715 4103.0 160.040558 65937.0 161.047791 7835.0 161.097168 25984.0 162.056473 19619.0 163.027344 6078.0 166.027206 22082.0 167.035355 76536.0 175.027161 5166.0 176.035446 245187.0 176.083557 4208.0 177.043274 41034.0 178.051727 47544.0 182.022125 20283.0 186.09256 53220.0 187.027191 4808.0 188.035446 56236.0 189.091995 48799.0 192.03038 5045.0 193.038376 5443.0 198.092392 8432.0 200.108047 59887.0 204.030487 308656.0 205.038284 1404378.0 206.04599 260128.0 208.024765 17892.0 208.252548 16786.0 216.102966 24689.0 232.025558 168984.0 244.098053 103545.0 272.030975 3377.0 284.070343 3885.0 307.133636 13539.0 350.141052 21031.0 376.602142 3763.0 380.135376 345333.0 393.121979 7598.0 394.129547 67762.0 406.121338 6374.0 423.141541 427048.0 449.117432 4651.0 524.228271 26038.0 568.219177 292974.0 611.225403 1119848.0 634.320312 4110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122464 PEPMASS=613.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37) INCHIAUX=YJQPYGGHQPGBLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122464 SCANS=20029 50.01577 7771.0 50.611279 4083.0 51.023708 19746.0 55.018341 36698.0 55.054699 33626.0 57.034222 20976.0 57.070431 26150.0 59.049622 159717.0 62.023998 5600.0 65.039078 7434.0 67.054642 83580.0 68.997528 34173.0 69.03405 10476.0 69.070282 246830.0 71.013153 78189.0 71.049477 98762.0 73.028511 4629.0 73.065147 480283.0 77.038872 504403.0 78.030403 4392.0 79.054512 255448.0 81.033913 4812.0 81.070122 43178.0 83.049393 331475.0 85.028633 770201.0 85.065071 178109.0 87.044456 6681.0 87.080261 45341.0 91.054314 91923.0 95.049477 22978.0 97.064873 1475906.0 99.031593 5132.0 99.044037 86992.0 99.080498 9050.0 101.059723 288453.0 103.075668 5018.0 105.033447 270766.0 105.069633 41834.0 107.048843 32977.0 111.08049 93703.0 113.058884 4682.0 115.076134 5456.0 116.033859 6473.0 117.054512 8610.0 117.070396 7706.0 119.049316 9863.0 119.085541 28040.0 121.028343 6445.0 125.059753 1362308.0 127.074921 7016.0 128.061646 8134.0 128.07048 22878.0 129.090897 51682.0 131.048889 11337.0 132.633743 7430.0 133.028442 7643583.0 133.100876 26742.0 134.03624 24906.0 139.074982 58860.0 143.070312 360611.0 143.083618 17499.0 146.071777 8848.0 147.044083 662038.0 147.080597 29521.0 151.038986 1155787.0 157.085938 595383.0 161.059143 7018.0 161.095673 7577.0 171.080505 85554.0 172.039734 5457.0 174.054657 102936.0 186.076096 577102.0 188.421127 6364.0 189.090942 10313425.0 189.764877 9261.0 200.092621 9657.0 218.102234 536196.0 228.105637 7958.0 294.074615 9234.0 322.070496 98334.0 378.132874 77888.0 396.14386 562283.0 477.663879 5341.0 574.429626 5483.0 588.538025 5398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122465 PEPMASS=635.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37) INCHIAUX=YJQPYGGHQPGBLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122465 SCANS=20030 65.961746 3080.0 69.944344 2716.0 82.378761 4450.0 133.028214 3238.0 146.304031 2665.0 179.067184 6320.0 196.096542 3590.0 240.084061 86576.0 298.982239 3095.0 344.495361 2979.0 418.125732 1651717.0 445.225861 3421.0 459.151947 16453.0 635.220276 129405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122466 PEPMASS=1223.46 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(=N)O)C(O)C(Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C INCHI=InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37) INCHIAUX=YJQPYGGHQPGBLI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122466 SCANS=20031 175.027725 8871.0 176.035477 175083.0 177.042648 8209.0 178.05072 52280.0 186.092361 39760.0 188.035568 67197.0 189.092102 39239.0 198.092514 36200.0 200.036484 8150.0 200.107834 79085.0 204.013474 9622.0 204.030411 307695.0 205.038193 1640131.0 206.046036 327857.0 208.024979 10750.0 216.103012 41479.0 232.025101 312593.0 243.09021 15048.0 244.098206 265938.0 307.134155 29450.0 350.065735 11280.0 372.120544 12131.0 380.135925 242255.0 393.120667 10758.0 394.129211 37969.0 423.141724 163947.0 524.230408 13907.0 551.359314 7550.0 568.218872 495369.0 569.223633 8131.0 611.22522 2086230.0 612.229492 60336.0 672.794983 6643.0 1091.875 7423.0 1719.347778 7183.0 1915.69519 8146.0 2002.240356 7354.0 2360.273438 8509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122467 PEPMASS=334.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl pyridine-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccnc1 INCHI=InChI=1S/C19H11NO5/c21-15-10-18(17-4-2-8-23-17)25-16-6-5-13(9-14(15)16)24-19(22)12-3-1-7-20-11-12/h1-11H INCHIAUX=AGNWAWLMIYMYHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122467 SCANS=20032 50.013351 4735.0 50.01561 41670.0 51.023418 80688.0 53.002941 3931.0 55.018311 15703.0 62.975788 3259.0 65.08242 3955.0 69.845139 2964.0 78.034142 2227592.0 79.041893 15001.0 80.049828 16160.0 93.033493 16808.0 95.012779 4395.0 96.044456 516701.0 106.028732 4361225.0 108.020439 19506.0 111.031464 176337.0 118.663559 3692.0 119.060379 140698.0 124.039253 12337.0 142.065659 3954.0 144.05722 5367.0 155.04924 13767.0 161.936874 22292.0 171.045609 3269.0 186.056442 3937.0 200.046722 271396.0 206.66188 3452.0 211.037903 4792.0 214.049057 3731.0 224.034225 52864.0 228.041595 83324.0 229.049225 115187.0 229.073578 4708.0 242.044373 17914.0 255.028152 20924.0 288.064117 6399.0 289.045074 9761.0 306.075012 13204.0 316.060059 29918.0 332.047821 4011.0 334.070496 4172385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122468 PEPMASS=356.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl pyridine-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccnc1 INCHI=InChI=1S/C19H11NO5/c21-15-10-18(17-4-2-8-23-17)25-16-6-5-13(9-14(15)16)24-19(22)12-3-1-7-20-11-12/h1-11H INCHIAUX=AGNWAWLMIYMYHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122468 SCANS=20033 57.368229 2606.0 57.778301 2144.0 63.554451 2081.0 66.341293 2459.0 73.407501 2233.0 73.956673 2473.0 74.732643 2150.0 75.441162 2082.0 82.400673 2427.0 104.824387 2916.0 118.655441 3052.0 266.98053 2396.0 356.052948 52681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122469 PEPMASS=413.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[d]1,3-dioxolen-5-yl)-N-[N-(2-furylmethyl)carbamoyl]-N-phenylp rop-2-enamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)N(C(O)=NCc1ccco1)c1ccccc1 INCHI=InChI=1S/C22H18N2O5/c25-21(11-9-16-8-10-19-20(13-16)29-15-28-19)24(17-5-2-1-3-6-17)22(26)23-14-18-7-4-12-27-18/h1-13H,14-15H2,(H,23,26)/b11-9+ INCHIAUX=QIAZGMCSYZUPEX-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122469 SCANS=20034 55.965462 5338.0 66.234833 5965.0 67.054817 6563.0 74.015053 6506.0 81.033829 180946.0 84.640022 7260.0 100.053307 6071.0 104.277191 6156.0 106.258629 7322.0 118.648643 6515.0 119.121559 6979.0 130.849548 8468.0 157.96994 7067.0 175.03801 9314.0 192.704453 8540.0 212.614868 6575.0 218.143661 6198.0 240.855957 6890.0 366.490448 7000.0 366.715942 6760.0 395.101898 26775.0 395.231934 34760.0 413.110504 16747368.0 415.295349 10203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122470 PEPMASS=391.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[d]1,3-dioxolen-5-yl)-N-[N-(2-furylmethyl)carbamoyl]-N-phenylp rop-2-enamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)N(C(O)=NCc1ccco1)c1ccccc1 INCHI=InChI=1S/C22H18N2O5/c25-21(11-9-16-8-10-19-20(13-16)29-15-28-19)24(17-5-2-1-3-6-17)22(26)23-14-18-7-4-12-27-18/h1-13H,14-15H2,(H,23,26)/b11-9+ INCHIAUX=QIAZGMCSYZUPEX-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122470 SCANS=20035 53.693821 2740.0 63.01413 2436.0 63.023251 2708.0 65.569901 3002.0 79.101669 2614.0 81.033798 18945.0 89.038803 256621.0 90.034523 4528.0 90.123177 2562.0 91.054169 11211.0 92.373993 2965.0 117.033546 285976.0 120.044411 29344.0 130.028809 9900.0 135.044098 140951.0 135.055664 4415.0 138.81929 3052.0 145.028473 636539.0 146.023666 70225.0 147.030792 5690.0 147.044098 158901.0 149.023239 34746.0 157.97258 2837.0 158.060135 5702.0 163.039017 374111.0 175.039047 1210738.0 186.054886 45825.0 190.064987 39591.0 208.076813 3543.0 210.175644 3998.0 218.059784 22081.0 220.074539 14782.0 236.069992 11715.0 246.054916 93604.0 248.070007 25015.0 252.065277 71495.0 261.140961 3790.0 264.065155 5084.0 276.065643 39350.0 279.052307 3683.0 294.075806 919706.0 368.06131 4928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122471 PEPMASS=389.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[d]1,3-dioxolen-5-yl)-N-[N-(2-furylmethyl)carbamoyl]-N-phenylp rop-2-enamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)N(C(O)=NCc1ccco1)c1ccccc1 INCHI=InChI=1S/C22H18N2O5/c25-21(11-9-16-8-10-19-20(13-16)29-15-28-19)24(17-5-2-1-3-6-17)22(26)23-14-18-7-4-12-27-18/h1-13H,14-15H2,(H,23,26)/b11-9+ INCHIAUX=QIAZGMCSYZUPEX-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122471 SCANS=20036 66.034576 14128.0 68.995377 2425.0 69.034233 38692.0 70.399498 2157.0 70.852348 2504.0 72.033157 2632.0 78.280083 2337.0 89.039284 4304.0 91.018753 3980.0 92.050323 21009.0 92.995293 5233.0 93.034447 5740.0 94.029877 3883.0 96.045403 128222.0 116.049973 9567.0 117.034538 45436.0 117.045753 14299.0 119.050163 22859.0 126.994797 2640.0 135.055466 5941.0 144.0457 40107.0 145.029327 7018.0 145.040741 42669.0 161.036057 10451.0 170.060455 3574.0 190.035507 2759.0 192.988327 2627.0 198.057098 3664.0 204.98999 3131.0 208.076263 3139.0 209.208313 4133.0 215.082809 15481.0 218.061417 3503.0 221.071884 3281.0 236.073639 4577.0 238.088318 4448.0 238.207031 2682.0 241.06218 11188.0 248.059326 3650.0 249.067413 9883.0 252.990875 3758.0 254.987106 5543.0 255.643143 3028.0 261.068054 12770.0 262.072083 8648.0 263.082764 92463.0 264.0672 10802.0 266.082642 10440.0 270.076965 5691.0 285.068176 3271.0 287.084412 3192.0 291.077698 254373.0 300.091339 2632.0 302.414276 2891.0 304.983124 30149.0 309.087769 2735.0 313.098602 4509.0 325.100189 3324.0 328.983551 5827.0 343.108246 3749.0 348.98114 2681.0 368.980713 3977.0 371.103882 74404.0 375.418457 2497.0 388.993347 11878.0 389.114624 575106.0 496.237396 2615.0 510.323059 2684.0 679.695984 2962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122472 PEPMASS=425.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2H-benzo[d]1,3-dioxolen-5-yl)-N-[N-(2-furylmethyl)carbamoyl]-N-phenylp rop-2-enamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc2c(c1)OCO2)N(C(O)=NCc1ccco1)c1ccccc1 INCHI=InChI=1S/C22H18N2O5/c25-21(11-9-16-8-10-19-20(13-16)29-15-28-19)24(17-5-2-1-3-6-17)22(26)23-14-18-7-4-12-27-18/h1-13H,14-15H2,(H,23,26)/b11-9+ INCHIAUX=QIAZGMCSYZUPEX-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122472 SCANS=20037 66.748032 2601.0 68.995148 4341.0 73.960663 3601.0 77.614464 2328.0 83.944557 2689.0 92.675774 2374.0 92.995842 5702.0 112.985764 2634.0 130.992767 2390.0 168.987625 2615.0 179.843994 2855.0 180.98938 3201.0 204.989594 2548.0 217.485107 2392.0 273.001099 2556.0 290.986267 2792.0 291.077606 15884.0 389.114655 36228.0 404.975342 8973.0 424.984436 20045.0 516.855652 2526.0 544.530823 2795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122473 PEPMASS=517.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122473 SCANS=20038 52.589451 2898.0 61.451099 2314.0 66.746063 2523.0 73.953056 2585.0 77.898293 2392.0 82.39959 2678.0 83.051247 2329.0 92.379593 3611.0 104.280159 2768.0 104.28875 2713.0 105.959053 2785.0 149.8246 2799.0 153.122787 2873.0 156.521729 2534.0 157.970062 2664.0 162.019653 2400.0 182.122543 2580.0 188.04808 24018.0 201.056213 2929.0 201.092209 4070.0 203.108139 3670.0 215.071365 22803.0 226.164764 2984.0 229.086334 4515.0 230.094833 47036.0 231.102493 102335.0 259.098846 4484.0 285.520172 2646.0 385.106537 3051.0 441.130707 3471.0 443.190338 4766.0 471.181885 12508.0 482.785919 2933.0 489.189362 9489.0 499.176331 14826.0 517.187012 199783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122474 PEPMASS=501.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122474 SCANS=20039 55.820721 3399.0 67.211884 3100.0 70.649361 3791.0 73.084488 3745.0 83.049133 6541.0 97.346336 3565.0 129.069244 3525.0 148.984024 3861.0 159.080856 6358.0 161.059311 21290.0 169.064407 22630.0 173.095947 6451.0 183.081039 4909.0 185.059753 6170.0 185.09639 4763.0 187.075165 28747.0 188.081757 16010.0 189.054153 21342.0 195.079697 3711.0 197.059036 27239.0 197.09552 5594.0 199.075043 35223.0 200.047302 4284.0 200.082245 18777.0 201.054474 5453.0 201.090942 12684.0 203.069809 5199.0 209.095779 4512.0 209.624207 4930.0 211.07666 4410.0 213.054886 19820.0 213.090469 14155.0 214.061859 6732.0 214.098053 7296.0 215.070007 112915.0 217.049744 8255.0 225.054504 6572.0 225.089462 5873.0 227.069824 66067.0 228.077164 64290.0 229.085464 91081.0 241.084808 25149.0 242.092072 4768.0 243.065552 19750.0 243.10022 24443.0 259.095673 13554.0 295.146057 5159.0 296.121521 4384.0 297.089172 4342.0 299.106262 6243.0 301.085846 4024.0 309.087463 4370.0 309.126648 5269.0 311.105377 5912.0 312.114868 3596.0 313.121307 5822.0 313.159607 3818.0 315.100281 18941.0 318.09024 4250.0 323.107086 10544.0 323.142761 14039.0 326.092896 5153.0 326.130524 7384.0 327.100006 19403.0 327.138885 5033.0 329.079102 5383.0 330.087036 6999.0 333.123169 6998.0 336.111938 11335.0 337.083344 5448.0 338.166473 4620.0 339.098938 6076.0 340.110474 13487.0 341.116577 22550.0 341.156189 6455.0 342.125702 8282.0 343.095245 17926.0 344.102936 16086.0 345.112671 14111.0 346.08194 28872.0 351.098694 13203.0 351.138306 32183.0 352.108734 12858.0 353.077087 6504.0 353.118103 5302.0 354.083313 5945.0 354.124939 22928.0 355.095551 22160.0 355.134216 13106.0 357.149719 4136.0 358.079254 7041.0 359.12738 13074.0 360.098145 17646.0 361.11441 8482.0 364.109009 13882.0 365.11731 7785.0 366.121552 4882.0 366.163727 7154.0 367.091766 6205.0 367.134399 5218.0 368.103241 5669.0 369.101685 24450.0 369.155334 36387.0 370.119812 14380.0 371.088104 8131.0 372.098114 28850.0 373.107483 28064.0 374.076111 8238.0 379.085999 4448.0 379.136108 62934.0 380.10022 5686.0 381.11142 6462.0 382.122986 39498.0 383.087158 15035.0 383.127716 18678.0 385.14563 6054.0 386.114166 19164.0 387.122955 25717.0 388.093536 18497.0 389.112396 4956.0 392.102264 15486.0 394.159271 35225.0 395.083344 5468.0 396.093658 6168.0 397.098267 20155.0 397.150787 78751.0 398.112244 7188.0 399.079651 6812.0 399.1297 5943.0 400.08902 50405.0 401.0961 33094.0 407.129974 96150.0 409.105042 15204.0 410.116882 39060.0 411.121094 64436.0 412.118835 13101.0 412.165741 41930.0 413.092682 6131.0 413.144806 12820.0 414.106354 6929.0 415.108063 19140.0 415.154694 30713.0 416.124542 6710.0 420.09613 4565.0 421.148621 11788.0 422.150299 23099.0 423.158325 14995.0 424.131866 6412.0 425.140137 261911.0 426.150177 30301.0 427.116821 45872.0 427.18869 12331.0 428.124237 20844.0 430.137115 8094.0 435.12146 58723.0 437.176514 55592.0 438.109039 23126.0 439.105042 13020.0 439.153198 42919.0 440.125397 67260.0 440.170319 19358.0 441.166718 43347.0 442.13974 18220.0 443.149536 123374.0 449.134735 7118.0 450.145538 23331.0 451.15036 14479.0 453.132172 529980.0 455.189575 37960.0 456.119385 8461.0 457.166107 48262.0 458.173431 82281.0 465.16864 75082.0 467.149292 33999.0 468.156036 499552.0 469.164642 5477.0 471.138092 49082.0 473.195099 50691.0 483.179321 359932.0 485.157471 12991.0 486.166016 87528.0 499.173218 8268.0 501.189941 3787189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122475 PEPMASS=517.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122475 SCANS=20040 59.55069 3049.0 62.925091 2638.0 79.419434 2450.0 92.37989 3422.0 108.421707 2612.0 173.303635 2747.0 186.068024 3702.0 188.048233 28318.0 201.056961 4271.0 201.092148 5948.0 215.071655 37004.0 224.229614 2573.0 230.095032 63751.0 231.102539 139972.0 242.094147 2824.0 259.098206 11256.0 314.775909 2640.0 385.108063 4089.0 400.130737 3386.0 413.14444 3777.0 441.136902 5436.0 443.184814 4874.0 471.18277 13886.0 489.192871 4495.0 499.176727 17513.0 517.186768 223753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122476 PEPMASS=519.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122476 SCANS=20041 66.7388 2838.0 67.399841 2455.0 80.970108 2905.0 100.781181 2390.0 102.809021 2591.0 104.280693 3910.0 154.312073 2942.0 184.898834 2686.0 199.075104 3892.0 209.933914 6019.0 215.070129 16913.0 227.069351 11633.0 228.076782 12029.0 229.085556 15906.0 259.09549 3769.0 341.115753 3455.0 343.090851 3659.0 344.103668 3036.0 345.113678 3131.0 346.082581 4015.0 351.137726 3722.0 361.105225 3599.0 369.150909 3833.0 372.098724 4855.0 379.132233 6254.0 387.122009 3113.0 388.092743 4443.0 394.157867 3572.0 397.14621 13810.0 407.127472 14148.0 410.11438 2988.0 412.169067 3650.0 415.114014 3625.0 425.139954 43957.0 435.121857 10392.0 437.175446 11207.0 439.161346 3717.0 440.123932 13196.0 441.170685 4817.0 443.148926 21351.0 453.132263 75941.0 455.184174 5687.0 457.164185 5264.0 458.173889 21299.0 465.169128 14486.0 468.156219 92167.0 471.143372 5082.0 473.19574 19041.0 483.180298 87612.0 486.164093 17736.0 501.190094 732419.0 519.319031 6657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122477 PEPMASS=501.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122477 SCANS=20042 70.896721 2769.0 75.918907 2737.0 92.373421 3250.0 98.67926 3133.0 108.005653 2834.0 118.646202 3331.0 143.048111 3026.0 150.025574 3498.0 159.080093 4228.0 161.059525 4632.0 169.064346 5777.0 187.07579 12512.0 189.054367 4180.0 197.059875 11213.0 199.07518 21006.0 200.083023 4921.0 213.054749 5355.0 213.09198 3452.0 215.07019 52418.0 215.161499 2922.0 227.070007 29406.0 228.077469 33290.0 229.085922 29510.0 241.085709 4029.0 243.065552 5744.0 243.100632 4633.0 314.094177 3846.0 315.102203 4628.0 326.129852 3573.0 327.101349 5949.0 336.114563 5531.0 337.122314 4128.0 341.115906 6197.0 341.157318 4034.0 342.125397 4681.0 343.096649 5027.0 344.105042 3128.0 346.082062 5441.0 351.137146 19942.0 354.081879 3628.0 354.124847 5906.0 355.095062 13008.0 355.137329 3385.0 359.126801 4311.0 360.098694 12786.0 364.108856 4353.0 369.105652 8414.0 369.15097 11911.0 370.118225 5384.0 372.097626 6336.0 373.107056 7302.0 379.132263 18836.0 381.107849 3483.0 382.120361 11844.0 383.129822 4868.0 384.134155 3995.0 387.122498 14202.0 389.109619 3858.0 394.154816 13000.0 395.129669 4577.0 397.094727 7115.0 397.150146 28793.0 398.122223 3645.0 400.093231 14364.0 401.100403 12720.0 407.12912 40174.0 410.115448 16698.0 411.119995 22094.0 412.167236 13280.0 415.110535 6371.0 415.163696 3750.0 421.147705 3579.0 422.151154 12637.0 423.162445 3375.0 425.140381 99151.0 426.146759 12565.0 427.117432 16961.0 428.126007 4823.0 430.138702 4503.0 435.121887 25685.0 437.174652 24108.0 438.107971 6046.0 439.153229 17161.0 440.120911 14588.0 440.170959 8812.0 441.174652 6431.0 442.14151 5801.0 443.14978 46146.0 450.146515 7153.0 453.131927 199868.0 455.181488 13724.0 456.124847 3777.0 457.164825 15777.0 458.173706 27237.0 465.171387 27990.0 467.150116 13093.0 468.156219 184075.0 471.142548 18893.0 473.199554 22558.0 483.179901 130834.0 486.163818 28360.0 499.170898 4150.0 501.190186 1438865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122478 PEPMASS=519.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gossypol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O INCHI=InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 INCHIAUX=QBKSWRVVCFFDOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122478 SCANS=20043 71.993713 2453.0 81.48877 2662.0 92.368134 2732.0 118.638847 3421.0 199.074951 6199.0 215.069626 15787.0 219.48877 2765.0 227.069778 6046.0 228.077942 4658.0 229.085495 12218.0 343.096313 3382.0 346.085266 4429.0 361.110016 3101.0 369.109344 3850.0 372.097687 3406.0 387.120117 3777.0 389.104767 3548.0 397.144501 12692.0 400.093811 10141.0 407.127258 12025.0 411.119415 4276.0 412.167145 4382.0 425.142456 30962.0 426.149658 4074.0 427.119507 3460.0 435.119415 5009.0 437.171021 11924.0 440.120148 3463.0 440.165466 4211.0 441.173798 4147.0 443.151489 22961.0 453.132263 72650.0 455.188568 4941.0 457.164703 11587.0 458.171173 5991.0 465.171112 12108.0 467.153442 4051.0 468.156708 77113.0 471.139435 6256.0 473.194397 14472.0 483.179504 78094.0 486.165741 16425.0 501.190063 588431.0 519.186951 4558.0 519.427612 10743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122479 PEPMASS=501.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(4-bromophenyl)-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl) 2- 1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16BrF3N4O/c24-17-7-5-15(6-8-17)19-11-20(23(25,26)27)31-21(29-19)18(12-28-31)22(32)30-10-9-14-3-1-2-4-16(14)13-30/h1-8,11-12H,9-10,13H2 INCHIAUX=SECDNTMKAIXVGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122479 SCANS=20044 52.98772 3207.0 61.887959 3253.0 75.004059 15811.0 78.387756 2933.0 102.046204 5058.0 105.52935 3240.0 136.208099 3885.0 160.638596 2618.0 165.044144 19586.0 165.067383 3125.0 166.05217 5720.0 177.038391 63335.0 180.964844 5263.0 182.034195 4680.0 197.044556 6218.0 205.959778 70476.0 211.053345 4970.0 219.343781 3231.0 222.044357 4264.0 223.970062 49545.0 228.945618 3856.0 231.939011 13933.0 234.040344 29269.0 240.035324 5535.0 241.044098 29455.0 244.970886 3148.0 249.948822 3812.0 255.956314 75118.0 259.054047 19911.0 260.951508 36592.0 261.050629 117079.0 270.974213 21456.0 273.945648 6653.0 274.954773 5861.0 285.94696 5885.0 291.955658 5559.0 293.039307 6232.0 297.962952 4845.0 299.950226 3674.0 312.958344 15004.0 319.962219 15496.0 320.94928 3944.0 337.974091 12205.0 338.957703 5534.0 339.044952 12321.0 339.969788 5682.0 357.979218 257549.0 365.968201 118857.0 367.96283 192008.0 385.974152 2351536.0 387.976837 5048.0 428.020966 4767.0 431.125275 3522.0 501.052673 390961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122480 PEPMASS=523.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(4-bromophenyl)-7-(trifluoromethyl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl) 2- 1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16BrF3N4O/c24-17-7-5-15(6-8-17)19-11-20(23(25,26)27)31-21(29-19)18(12-28-31)22(32)30-10-9-14-3-1-2-4-16(14)13-30/h1-8,11-12H,9-10,13H2 INCHIAUX=SECDNTMKAIXVGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122480 SCANS=20045 59.339241 2386.0 60.938412 2376.0 64.977867 2990.0 67.887398 2264.0 79.982224 2731.0 93.178909 2457.0 152.632217 2810.0 165.635315 2561.0 213.0289 3079.0 523.034729 647681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122481 PEPMASS=458.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 INCHI=InChI=1S/C28H27NO5/c1-18-5-9-20(10-6-18)29-26(30)17-32-22-13-14-23-24(15-22)33-16-25(27(23)31)34-21-11-7-19(8-12-21)28(2,3)4/h5-16H,17H2,1-4H3,(H,29,30) INCHIAUX=JDPIYAUUXXERCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122481 SCANS=20046 53.002522 15782.0 53.03912 29744.0 57.07037 587688.0 57.348011 3467.0 61.54847 3976.0 64.437149 3930.0 65.038803 19603.0 68.997398 4586.0 77.038857 4763.0 79.05442 6826.0 80.080017 3710.0 81.033623 6587.0 89.99128 3482.0 91.05439 56946.0 93.070007 68845.0 95.049294 6731.0 103.054024 15131.0 105.033386 19221.0 105.069817 37827.0 106.064873 8562.0 106.077461 4904.0 108.080307 4605.0 111.043213 5444.0 118.065102 34421.0 119.072746 4991.0 120.080719 462183.0 121.02832 132930.0 126.194382 3553.0 128.061142 3998.0 133.028107 19137.0 133.051636 12795.0 133.150681 3699.0 134.03595 21390.0 137.02327 207776.0 143.085526 4462.0 145.028244 36598.0 148.075775 37739.0 149.02327 32457.0 152.060898 4712.0 153.069275 28792.0 162.030807 14174.0 165.068893 5205.0 167.033768 206684.0 171.080307 21818.0 175.228607 3709.0 178.026062 5750.0 179.033646 135345.0 181.064651 58863.0 197.058426 5270.0 199.075455 52607.0 209.058884 8314.0 226.06279 7902.0 227.069824 56203.0 237.054657 58964.0 239.071686 12814.0 254.011673 4548.0 254.056259 8515.0 255.064835 7381338.0 256.124176 5660.0 267.064728 40969.0 295.060211 5097.0 295.095215 5324.0 311.127228 179817.0 402.13266 384363.0 415.188843 4228.0 458.195587 4442351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122482 PEPMASS=480.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 INCHI=InChI=1S/C28H27NO5/c1-18-5-9-20(10-6-18)29-26(30)17-32-22-13-14-23-24(15-22)33-16-25(27(23)31)34-21-11-7-19(8-12-21)28(2,3)4/h5-16H,17H2,1-4H3,(H,29,30) INCHIAUX=JDPIYAUUXXERCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122482 SCANS=20047 50.8573 2456.0 60.5406 2938.0 66.502762 2966.0 66.625191 2798.0 73.954468 3045.0 91.764397 2632.0 92.380966 3094.0 134.334869 2712.0 137.476837 2696.0 168.429077 2957.0 332.164154 2951.0 480.177887 1752351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122483 PEPMASS=456.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 INCHI=InChI=1S/C28H27NO5/c1-18-5-9-20(10-6-18)29-26(30)17-32-22-13-14-23-24(15-22)33-16-25(27(23)31)34-21-11-7-19(8-12-21)28(2,3)4/h5-16H,17H2,1-4H3,(H,29,30) INCHIAUX=JDPIYAUUXXERCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122483 SCANS=20048 54.487549 2668.0 65.068031 3149.0 72.320396 2858.0 73.100883 2747.0 85.824516 3015.0 91.018463 12306.0 107.050346 68358.0 108.021439 18781.0 118.669182 3384.0 127.509033 3303.0 132.021591 25204.0 135.008926 64687.0 148.016525 6047.0 149.097015 6473.0 153.019287 14853.0 153.032257 2736.0 160.016815 36604.0 176.011475 133548.0 177.020096 21519.0 180.006622 24087.0 227.186462 2770.0 279.066742 17228.0 293.082214 486176.0 294.088806 33968.0 309.113556 2988342.0 315.532227 3821.0 323.128693 15557.0 326.079865 149197.0 348.125641 4021.0 348.983826 3236.0 349.107819 73306.0 382.144104 60046.0 398.133148 6096.0 398.176422 257433.0 456.182068 266771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122484 PEPMASS=502.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{3-[4-(tert-butyl)phenoxy]-4-oxochromen-7-yloxy}-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1 INCHI=InChI=1S/C28H27NO5/c1-18-5-9-20(10-6-18)29-26(30)17-32-22-13-14-23-24(15-22)33-16-25(27(23)31)34-21-11-7-19(8-12-21)28(2,3)4/h5-16H,17H2,1-4H3,(H,29,30) INCHIAUX=JDPIYAUUXXERCL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122484 SCANS=20049 55.824532 2487.0 58.41111 2606.0 66.042824 2177.0 66.752136 2933.0 67.956703 2462.0 82.410789 2857.0 91.212547 2531.0 92.389488 3219.0 107.051041 3186.0 109.774246 2587.0 135.009033 3077.0 142.136475 2588.0 160.015152 4103.0 174.22522 2553.0 176.011917 14400.0 210.13382 3943.0 215.781891 2717.0 273.675415 2887.0 281.741882 2704.0 293.082703 41539.0 309.113617 424278.0 326.080658 18023.0 349.110107 11029.0 382.150208 3821.0 398.175781 34141.0 456.182526 92943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122485 PEPMASS=413.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3 INCHIAUX=LPTITAGPBXDDGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122485 SCANS=20050 53.03904 40546.0 57.126999 2844.0 60.538639 3824.0 61.028801 13261.0 69.033974 3148.0 71.049553 15286.0 80.497917 3059.0 80.921608 2977.0 81.033699 476061.0 83.010857 6702.0 85.028519 13918.0 92.378998 3462.0 97.028381 240910.0 99.044006 42959.0 103.039207 5415.0 104.283447 3421.0 109.028358 1409502.0 125.020683 30571.0 127.038811 981239.0 131.0103 5327.0 139.038773 44116.0 149.020676 5311.0 151.040497 3640.0 157.974869 3298.0 168.122772 2999.0 169.049301 396457.0 185.392365 4454.0 191.031281 132701.0 211.059814 49277.0 212.848312 3369.0 229.068741 6817.0 233.04155 50193.0 250.692307 3202.0 251.052109 1178959.0 261.334106 2993.0 278.278656 2981.0 283.847656 3386.0 292.0784 3559.0 293.062439 417678.0 331.101074 45363.0 353.083496 1415523.0 413.104401 417989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122486 PEPMASS=408.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3 INCHIAUX=LPTITAGPBXDDGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122486 SCANS=20051 52.606041 2595.0 53.039028 46495.0 53.041279 2957.0 57.034039 6136.0 61.028919 20194.0 64.940277 3313.0 71.030922 2677.0 71.049591 20952.0 81.03373 658755.0 83.013191 12954.0 84.044617 3623.0 85.028519 25676.0 97.028419 302710.0 99.044151 64772.0 103.03907 11914.0 103.823837 3187.0 104.283836 3295.0 108.044197 21885.0 109.028389 2224540.0 127.038879 1647038.0 139.038757 95793.0 151.038055 3408.0 169.049377 1021944.0 194.04837 3108.0 195.091827 5228.0 211.059418 72656.0 229.070084 13207.0 271.079559 5160.0 308.550171 3409.0 331.101776 212628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122487 PEPMASS=431.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208577 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O INCHI=InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9?,10+,11+,15-,17-,18+,19-,20?/m1/s1 INCHIAUX=FPUXKXIZEIDQKW-JHYXGPMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122487 SCANS=20052 67.048027 2582.0 80.759903 3037.0 82.400108 4179.0 92.375061 3206.0 147.59079 3025.0 151.240616 2940.0 157.969574 3283.0 176.793274 3029.0 191.044495 3096.0 218.823212 3292.0 220.836456 4124.0 276.52005 3403.0 431.130127 5579998.0 449.139038 4183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122488 PEPMASS=453.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208577 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O INCHI=InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9?,10+,11+,15-,17-,18+,19-,20?/m1/s1 INCHIAUX=FPUXKXIZEIDQKW-JHYXGPMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122488 SCANS=20053 55.018391 2912.0 57.03405 5962.0 69.034126 3099.0 69.25473 2429.0 71.013359 9851.0 71.049683 18078.0 72.992691 118898.0 73.029121 21009.0 73.969269 4163.0 79.723442 2398.0 81.033981 5297.0 81.686928 3096.0 83.049667 4531.0 95.050049 6033.0 99.04493 4998.0 107.05014 3777.0 109.02977 4320.0 112.985023 22319.0 113.024002 27657.0 117.070396 21744.0 119.049828 3113.0 121.029411 5197.0 121.065369 3231.0 121.102539 3638.0 123.044937 4463.0 123.081207 14130.0 125.024117 14957.0 133.065552 10882.0 134.071945 2964.0 135.081177 5188.0 137.060196 3377.0 139.112823 3739.0 141.018723 5245.0 149.024216 4672.0 149.060623 18288.0 149.096741 4056.0 151.07608 3532.0 151.112885 3656.0 159.044891 40307.0 161.06073 25730.0 161.097305 2872.0 165.12854 3304.0 171.082016 4834.0 172.090332 10097.0 175.07547 3206.0 175.11235 4692.0 177.055115 20664.0 177.128098 36965.0 179.070511 2945.0 179.107483 3953.0 179.143906 28823.0 187.041183 3448.0 188.084152 6427.0 189.127777 12133.0 191.107254 10020.0 191.143692 4780.0 193.050156 12491.0 193.123428 4036.0 200.083359 4022.0 203.034348 16852.0 203.07106 9996.0 203.142395 3593.0 205.086151 3223.0 205.123322 5321.0 207.138641 15718.0 207.174164 21527.0 213.055588 3393.0 215.143448 4951.0 216.115158 32167.0 217.12413 5097.0 217.15947 28144.0 227.143875 13830.0 229.16008 37979.0 233.118912 18938.0 233.154404 18571.0 235.169968 32870.0 245.153961 47058.0 247.170425 11698.0 249.148575 4201.0 255.138199 5233.0 257.155426 6341.0 260.103485 6097.0 263.164581 10580.0 271.13385 25932.0 273.150421 15027.0 275.165192 11532.0 277.143799 18182.0 279.158356 28607.0 289.14502 17944.0 291.160645 15266.0 301.143463 5941.0 305.139984 3335.0 307.154755 16947.0 317.137817 2829.0 319.15506 51253.0 333.134674 15519.0 335.150024 29642.0 345.132935 5735.0 351.144592 663607.0 363.145111 36169.0 379.140045 54201.0 379.376099 3121.0 382.378723 2475.0 407.134308 274314.0 453.13797 2983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122489 PEPMASS=409.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208577 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O INCHI=InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9?,10+,11+,15-,17-,18+,19-,20?/m1/s1 INCHIAUX=FPUXKXIZEIDQKW-JHYXGPMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122489 SCANS=20054 53.00267 4172.0 53.03907 6566.0 55.018261 19677.0 55.054642 32978.0 57.033951 29297.0 57.067291 5082.0 57.07029 109997.0 59.049492 26697.0 65.039047 4483.0 67.054489 51198.0 68.997482 5488.0 69.033813 75803.0 69.070213 65733.0 71.04557 3747.0 71.049568 3934.0 71.085907 3393.0 73.028679 15663.0 79.054382 71159.0 81.0336 16761.0 81.070129 34425.0 83.012962 114060.0 83.049263 33753.0 83.085739 62808.0 85.028397 8290.0 87.080887 4451.0 91.054268 79819.0 93.070084 59417.0 95.01252 5500.0 95.048973 24968.0 95.085548 204433.0 97.02829 29168.0 97.064613 18951.0 99.080391 18303.0 101.023338 7473.0 103.0541 14636.0 105.033836 4988.0 105.069778 108529.0 107.049004 55933.0 107.085411 41775.0 109.028267 5237.0 109.064407 18722.0 109.101044 6384.0 111.044083 12285.0 111.080292 101701.0 113.023102 16957.0 113.095947 84909.0 115.038857 3918.0 115.053993 28014.0 117.069763 72110.0 119.048958 45822.0 119.085373 97672.0 121.027847 12448.0 121.064613 42386.0 121.100754 36083.0 123.043991 24516.0 123.080299 29188.0 125.023628 5256.0 127.03878 20570.0 128.061676 48270.0 129.069916 70555.0 130.077377 14641.0 131.049393 27609.0 131.085297 101441.0 133.064667 63094.0 133.100983 50198.0 135.043961 26853.0 135.080078 30487.0 137.023315 6104.0 137.059219 16753.0 141.069687 49201.0 142.077805 57870.0 143.033829 7914.0 143.048477 6082.0 143.085403 129247.0 144.056335 5381.0 144.093018 22541.0 145.06459 73994.0 145.100952 120118.0 146.07222 3975.0 147.044113 35974.0 147.080246 65551.0 147.116547 47648.0 149.059555 37385.0 149.096481 5893.0 151.039429 5786.0 151.074478 6490.0 152.061737 7050.0 153.056137 4374.0 153.068878 24115.0 154.077545 23616.0 155.085388 74814.0 156.093521 42471.0 157.064499 61332.0 157.100952 171954.0 158.072495 20074.0 158.108383 12890.0 159.044434 28517.0 159.080154 101249.0 159.116531 112303.0 160.087936 4594.0 161.059647 62678.0 161.095795 43422.0 161.131683 4604.0 163.038544 18744.0 163.075012 20041.0 165.055588 10706.0 165.069901 35331.0 165.091171 5062.0 166.077896 25070.0 167.084747 52655.0 168.093292 18938.0 169.06427 35783.0 169.100845 120014.0 170.072403 7527.0 170.108719 14174.0 171.043671 20592.0 171.080276 97475.0 171.116394 70580.0 172.087875 28328.0 173.059586 65520.0 173.074997 4171.0 173.078323 5546.0 173.095734 122060.0 173.131989 18841.0 175.038834 47393.0 175.075043 69106.0 175.111389 55999.0 175.181366 3918.0 177.054062 48292.0 177.090805 16924.0 177.126846 5331.0 178.077744 7993.0 179.034271 4308.0 179.069565 8116.0 179.085175 66898.0 180.092697 18697.0 181.064072 14489.0 181.100769 60613.0 182.071686 21022.0 182.109024 34846.0 183.079834 63556.0 183.116638 47732.0 184.087555 14545.0 184.124786 5924.0 185.05928 47120.0 185.095795 122999.0 185.132156 24940.0 186.068161 4448.0 186.103439 14235.0 187.038513 17706.0 187.07518 88384.0 187.111359 116960.0 187.147263 7605.0 188.081223 6108.0 189.054047 33242.0 189.090393 43613.0 189.126892 19806.0 191.033279 16591.0 191.069504 18361.0 191.087067 6785.0 191.105331 5507.0 192.092331 26510.0 193.048569 17799.0 193.100861 28406.0 193.122086 22815.0 194.108521 52997.0 195.080307 40306.0 195.116028 18401.0 196.087997 20324.0 196.123596 5988.0 197.059525 23675.0 197.096069 137606.0 197.131561 84785.0 198.103394 15928.0 199.075851 62745.0 199.110962 83035.0 199.147537 23315.0 200.119827 5779.0 201.055939 30898.0 201.09053 110487.0 201.125809 27307.0 203.033188 18178.0 203.069199 44764.0 203.105316 34819.0 204.092575 12592.0 205.049011 36561.0 206.110413 11992.0 207.062546 5467.0 207.081573 6871.0 207.116867 60417.0 208.088486 5511.0 209.095901 48893.0 209.131424 60495.0 210.104233 48684.0 211.074783 30878.0 211.111008 45183.0 212.082382 15400.0 212.11911 16693.0 213.053772 16689.0 213.090744 78006.0 213.125763 39503.0 214.097305 3902.0 215.070724 29599.0 215.1064 98568.0 215.142654 30619.0 217.049606 7317.0 217.083755 40533.0 217.12207 11580.0 219.063507 5773.0 219.098297 5106.0 219.117798 6674.0 220.087708 15285.0 221.044601 5501.0 221.078003 32192.0 222.102859 31149.0 222.125183 4124.0 223.07547 6518.0 223.111298 22113.0 225.05307 14523.0 225.090347 92650.0 225.126801 117920.0 226.098404 5669.0 227.070053 16875.0 227.106079 89527.0 227.142258 77366.0 229.049118 39122.0 229.08522 33091.0 229.121796 33914.0 231.064072 8256.0 231.100815 13385.0 231.138672 4635.0 233.08017 6799.0 233.116486 7822.0 235.112366 59089.0 237.089355 13929.0 237.12706 69423.0 238.098038 29467.0 239.069214 6147.0 239.106674 34082.0 239.142654 13708.0 240.113434 14801.0 241.086472 25440.0 241.12175 16356.0 243.065094 19979.0 243.100723 60757.0 243.137222 57031.0 245.080231 23314.0 245.116028 13332.0 245.152405 13898.0 247.058365 13722.0 247.096115 3767.0 248.083527 4140.0 249.074524 104061.0 250.098877 7995.0 251.106873 4162.0 253.085373 32602.0 253.121353 147987.0 255.070526 3874.0 255.101334 21136.0 255.137085 67527.0 257.116547 19269.0 257.148102 4619.0 259.096008 16527.0 261.110687 20302.0 261.146027 5939.0 263.106598 36156.0 265.121887 29529.0 266.093567 15630.0 267.101105 6875.0 269.116364 5217.0 271.095795 23416.0 271.131836 81941.0 273.111298 38571.0 273.147308 31600.0 275.054626 7929.0 275.127197 6994.0 281.116547 99908.0 281.150726 7240.0 283.132019 62309.0 285.146362 5835.0 287.091278 16234.0 289.071045 6614.0 289.105194 13150.0 289.142151 40233.0 291.099731 6677.0 291.158112 5285.0 299.127106 144853.0 301.105377 13852.0 301.141296 80079.0 303.085083 8498.0 305.099548 26057.0 307.116272 7236.0 309.110687 41486.0 311.127228 21692.0 315.121033 15698.0 317.137329 161760.0 319.113037 5891.0 319.15332 116003.0 327.122009 153275.0 329.137482 79923.0 331.116791 8248.0 335.147705 35619.0 337.104614 5991.0 341.032471 3982.0 345.132355 549457.0 347.148346 118818.0 355.117188 45639.0 363.142761 332711.0 364.948212 4005.0 373.127594 198356.0 381.152618 4981.0 391.137726 148838.0 409.148132 611032.0 409.271423 56870.0 427.158752 1056693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122490 PEPMASS=407.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208577 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O INCHI=InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3/t7-,8+,9?,10+,11+,15-,17-,18+,19-,20?/m1/s1 INCHIAUX=FPUXKXIZEIDQKW-JHYXGPMBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122490 SCANS=20055 55.018379 4104.0 57.033951 12123.0 59.013321 3922.0 68.997787 27936.0 69.034126 15041.0 71.013542 30306.0 71.049789 43044.0 72.710602 2819.0 72.992798 506145.0 73.029137 109070.0 80.026497 15926.0 81.034401 46912.0 83.049957 13016.0 85.029343 6034.0 91.055122 59441.0 93.034286 6498.0 93.07077 5066.0 95.013397 4272.0 95.049957 24695.0 97.02919 7584.0 97.065193 4486.0 99.044861 28211.0 103.847847 2942.0 105.070892 6973.0 106.042023 19667.0 107.050217 48700.0 108.021873 27538.0 109.02906 16681.0 109.065773 17674.0 111.044937 17483.0 111.081284 15232.0 113.024467 23372.0 115.054176 3611.0 117.035004 3814.0 117.070831 225543.0 119.050034 27129.0 120.057503 4028.0 121.029427 26692.0 121.065308 19412.0 121.101913 14629.0 122.037132 4813.0 123.044998 58113.0 123.0812 25323.0 125.024094 45769.0 125.09687 15741.0 130.041809 6466.0 131.050034 7304.0 133.065811 70865.0 134.037018 7089.0 134.073303 18846.0 135.044662 26787.0 135.081467 87059.0 136.053543 3797.0 136.241028 3254.0 137.060654 45634.0 137.096725 14903.0 139.112137 29922.0 143.050018 20999.0 144.05722 6410.0 145.028717 4218.0 145.06572 44154.0 146.037064 7318.0 147.044739 13892.0 147.117493 5082.0 149.023972 6493.0 149.059891 23423.0 149.09671 18380.0 150.032303 5553.0 151.039886 4668.0 151.075851 7147.0 151.112289 3543.0 153.055161 5021.0 154.0784 19561.0 157.065598 21657.0 158.011093 3047.0 159.044937 59513.0 159.081085 5193.0 160.052277 14067.0 161.060547 185622.0 161.097076 4815.0 161.133041 18187.0 162.06781 3563.0 163.076004 17149.0 163.112869 24292.0 164.083832 13162.0 165.056503 3042.0 165.091751 6215.0 165.127899 7331.0 166.026459 3114.0 167.107941 38655.0 170.073578 5617.0 171.044434 6101.0 171.081375 52245.0 172.052902 6301.0 172.08931 86806.0 173.060349 5594.0 173.134247 5275.0 175.075897 28481.0 175.112579 42270.0 177.055298 18166.0 177.128494 27106.0 179.070847 23978.0 179.106476 4480.0 179.143585 27329.0 182.073105 5636.0 185.06015 29510.0 185.09613 3922.0 185.133331 4672.0 186.068481 4084.0 187.039642 35781.0 187.076035 18952.0 187.112335 4698.0 188.046844 12416.0 188.082809 7082.0 189.054977 21976.0 189.091675 18870.0 189.128067 23208.0 190.099823 17521.0 191.107132 24166.0 191.143265 38175.0 193.122589 5542.0 198.068771 16948.0 199.076157 36587.0 199.112015 14093.0 200.083725 18459.0 200.119263 5377.0 201.055939 4506.0 201.129486 11739.0 201.163315 3609.0 203.036133 6488.0 203.071182 77668.0 203.107391 5556.0 203.144012 15272.0 204.11467 5054.0 205.049881 18985.0 205.123047 16863.0 205.15918 5329.0 207.139008 6559.0 207.174896 14967.0 211.148193 35300.0 213.128143 5507.0 215.071579 12203.0 215.107056 3061.0 215.143387 12077.0 216.078934 7180.0 216.115417 5962.0 217.12323 54152.0 217.158798 36627.0 218.094559 31135.0 219.102325 21865.0 219.138763 6343.0 219.175552 6048.0 223.133453 13460.0 227.107834 7245.0 227.143692 35431.0 229.121552 11533.0 229.159378 283358.0 231.138992 17877.0 232.146271 14662.0 233.117477 16324.0 233.154037 5333.0 235.133377 24155.0 235.170502 23419.0 239.143845 19185.0 243.065582 5866.0 243.138733 7519.0 244.073227 5092.0 245.120438 30696.0 245.153748 50147.0 247.139496 5657.0 247.169907 174394.0 249.148361 5427.0 255.138657 71697.0 257.154419 148417.0 260.10553 6104.0 261.112732 11807.0 261.148285 12133.0 263.165161 14075.0 271.133575 29826.0 273.14917 182640.0 273.182983 5927.0 274.893341 21304.0 275.164978 155710.0 277.142822 5386.0 279.125061 3956.0 279.159607 12225.0 283.133575 16368.0 289.144836 50121.0 291.159393 138429.0 299.12851 25919.0 301.14389 119770.0 305.138916 6277.0 307.154114 19966.0 317.138519 69564.0 319.15451 339462.0 327.123688 14492.0 333.136108 30637.0 335.149536 263299.0 345.133606 52707.0 351.14447 299569.0 361.128052 15473.0 363.144592 214489.0 379.140045 50497.0 389.125977 6626.0 407.134003 622907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122491 PEPMASS=385.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C15H17BrN2O5/c1-7-11(14(20)23-4)12(17-15(21)18(7)2)8-5-9(16)13(19)10(6-8)22-3/h5-6,12,19H,1-4H3,(H,17,21) INCHIAUX=BCEQAFYQTMMWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122491 SCANS=20056 56.049961 1599515.0 56.763409 2514.0 58.029221 4672.0 67.854172 2982.0 70.029388 3169.0 74.060371 4839.0 75.05558 87366.0 82.028969 17882.0 88.075737 25490.0 94.028526 26864.0 96.044563 6444.0 98.060051 50585.0 103.97628 3452.0 112.03949 6187.0 113.03862 3417.0 115.054443 14114.0 116.061836 5648.0 128.07045 6703.0 130.041672 17996.0 131.049713 4005.0 133.028595 5197.0 136.217743 3493.0 138.067368 13734.0 143.049835 11837.0 144.056931 16201.0 145.064865 5369.0 147.043488 4455.0 148.051407 3671.0 151.049988 171789.0 157.028122 5331.0 157.97261 3048.0 158.035904 3750.0 159.044449 27410.0 160.075607 5833.0 161.023636 19455.0 172.051208 5781.0 173.060623 5437.0 174.052689 20999.0 174.068207 17468.0 175.038544 5713.0 176.046799 51681.0 183.076111 228725.0 188.070511 19091.0 189.054764 3511.0 189.078033 13910.0 192.963821 5082.0 194.943237 4005.0 201.054428 48231.0 202.047287 30108.0 203.093842 11347.0 211.946991 12451.0 214.969925 30895.0 216.065033 20988.0 217.048706 13902.0 217.073486 19589.0 220.958618 5243.0 222.938431 5468.0 222.976669 4415.0 226.970551 15017.0 228.950592 15253.0 229.95697 56044.0 229.980179 5754.0 231.090454 5895.0 232.072647 20925.0 235.946732 6530.0 236.95694 4261.0 237.962173 6713.0 239.941498 20801.0 243.99588 4460.0 244.980438 204048.0 250.970139 14613.0 252.98671 72348.0 254.964554 189152.0 254.995087 6039.0 255.961349 19113.0 263.941193 49787.0 266.988586 13048.0 267.996124 115319.0 278.964569 269583.0 282.011292 33248.0 295.991943 46428.0 310.006531 204757.0 310.960175 3057.0 310.99057 202143.0 328.017761 35792.0 342.032867 708799.0 353.012238 6993.0 385.038605 515128.0 387.696106 3197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122492 PEPMASS=769.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C15H17BrN2O5/c1-7-11(14(20)23-4)12(17-15(21)18(7)2)8-5-9(16)13(19)10(6-8)22-3/h5-6,12,19H,1-4H3,(H,17,21) INCHIAUX=BCEQAFYQTMMWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122492 SCANS=20057 114.05471 18524.0 116.061867 3751.0 128.070129 8426.0 130.086075 326552.0 151.049927 102765.0 156.065247 132338.0 169.794128 3911.0 174.068405 6747.0 176.046402 21209.0 177.041702 8123.0 183.076218 106283.0 188.070618 4844.0 201.054306 7820.0 202.048859 5190.0 203.093842 7449.0 208.778458 5657.0 208.796616 6510.0 212.94136 23123.0 214.969666 21260.0 216.06485 15149.0 217.049454 4325.0 217.073212 17249.0 228.949005 49249.0 229.957336 6037.0 231.08902 13387.0 232.072357 9339.0 237.964859 4119.0 239.962784 4589.0 240.936493 42973.0 243.995026 4472.0 244.980515 112963.0 252.986633 37497.0 254.964798 86989.0 255.959839 659276.0 263.93985 15268.0 267.996338 68804.0 278.964569 207116.0 282.012451 25653.0 295.99115 15611.0 310.006714 71077.0 310.990509 59649.0 342.033691 111955.0 353.011139 4459.0 385.038605 1264877.0 385.993652 4048.0 426.062408 7970.0 445.099396 5433.0 697.759033 3936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122493 PEPMASS=383.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydro pyrimidine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C15H17BrN2O5/c1-7-11(14(20)23-4)12(17-15(21)18(7)2)8-5-9(16)13(19)10(6-8)22-3/h5-6,12,19H,1-4H3,(H,17,21) INCHIAUX=BCEQAFYQTMMWMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122493 SCANS=20058 56.734219 2270.0 78.918571 652739.0 80.916298 4279.0 92.789757 2350.0 117.765129 2534.0 135.604126 3246.0 157.991364 2851.0 158.979111 2561.0 185.932419 3249.0 209.016586 3222.0 209.035706 5472.0 212.943436 12534.0 226.970108 2560.0 227.967117 13929.0 293.977844 2852.0 324.995056 97347.0 340.018707 375833.0 383.025452 63238.0 411.130188 2955.0 412.826782 2514.0 415.179718 2582.0 599.897766 2652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122494 PEPMASS=480.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phomin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 INCHIAUX=GBOGMAARMMDZGR-TYHYBEHESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122494 SCANS=20059 51.023548 4372.0 53.039169 26116.0 55.01833 21653.0 55.054749 23720.0 65.038933 24933.0 67.054626 107454.0 69.033989 4813.0 69.070297 21566.0 79.054512 140285.0 80.049606 6353.0 81.033669 6774.0 81.070137 110566.0 82.029022 6020.0 83.049316 56079.0 83.08593 3301.0 85.064934 14587.0 91.054337 732757.0 93.07 180076.0 94.0653 20829.0 95.049271 24146.0 95.085632 66848.0 96.044434 34965.0 96.080757 3390.0 97.064667 7699.0 99.044197 4349.0 103.054077 38363.0 104.049217 14052.0 104.272591 3347.0 105.033951 4546.0 105.06987 252558.0 106.065308 7205.0 106.077904 4027.0 107.049202 68123.0 107.085487 93878.0 108.044487 22231.0 108.080971 4905.0 109.065063 18514.0 109.101257 22563.0 110.060127 5832.0 111.043991 40204.0 112.080551 3336.0 115.054192 37671.0 115.062286 3791.0 117.069832 117129.0 118.065147 4259.0 119.049461 7289.0 119.085449 125562.0 120.044609 5381.0 120.080742 211637.0 121.065002 31477.0 121.101257 20881.0 122.059921 16312.0 123.080559 17181.0 128.049667 26771.0 128.062103 34849.0 129.069778 91185.0 130.065384 16713.0 130.077728 14226.0 131.049408 7819.0 131.073898 5042.0 131.085358 111865.0 132.080963 18388.0 133.064545 33935.0 133.101059 66608.0 134.060226 17483.0 134.096359 6879.0 135.080673 21156.0 135.116776 4789.0 136.075989 14331.0 141.069901 67826.0 142.06665 4995.0 142.077637 28179.0 143.073151 8512.0 143.085266 82192.0 144.080948 54047.0 144.093582 13494.0 145.064529 27271.0 145.088486 6804.0 145.100906 90170.0 146.060013 90093.0 146.072006 5942.0 146.096603 6770.0 147.080612 21314.0 147.116623 29488.0 148.075562 14258.0 149.095871 7735.0 150.091049 3465.0 153.056717 4589.0 153.069458 23435.0 154.065338 7451.0 154.077988 14867.0 155.085114 58965.0 156.081009 7560.0 156.094086 12108.0 157.064453 6999.0 157.088409 5405.0 157.101379 44774.0 158.060089 12588.0 158.096725 14506.0 159.068466 9436.0 159.080673 22703.0 159.116577 60926.0 160.075729 24718.0 160.111984 3679.0 161.082886 12142.0 161.096039 48885.0 161.132401 26900.0 162.091782 8169.0 163.113037 3783.0 165.069534 26366.0 166.078003 15793.0 167.085449 32582.0 168.080292 5600.0 168.094208 7408.0 169.101074 46713.0 170.09671 21763.0 171.081711 6862.0 171.116714 24609.0 172.0755 123206.0 172.091904 4490.0 172.111389 4383.0 173.083466 15771.0 173.096756 13961.0 173.133041 3753.0 174.090942 36333.0 175.112381 21032.0 178.078049 14877.0 179.085739 32699.0 179.104538 7383.0 180.079193 6879.0 180.094604 7612.0 181.10112 28869.0 182.095535 5234.0 182.111816 4515.0 183.117233 23955.0 184.075073 32521.0 184.111206 5761.0 185.083374 19290.0 185.132797 5768.0 186.091324 66025.0 187.11293 28457.0 188.071609 4615.0 188.106445 5859.0 189.127808 3954.0 191.086151 6856.0 192.093323 14028.0 193.102112 29732.0 194.110077 6245.0 195.11734 32804.0 196.111969 5631.0 197.133133 17169.0 198.090881 52370.0 198.127823 5204.0 199.098892 6536.0 199.147919 5391.0 200.107101 25056.0 202.088028 3710.0 203.085205 7265.0 205.101288 5590.0 207.117722 14038.0 209.133163 17124.0 210.091568 18145.0 210.126236 5162.0 211.11235 4181.0 211.149155 5662.0 212.107605 22436.0 214.122284 4424.0 217.100616 4227.0 218.110611 4186.0 219.117035 14093.0 221.132568 8104.0 222.12796 5226.0 223.149353 6561.0 224.107452 14235.0 224.143585 5459.0 225.163559 7717.0 226.123016 16909.0 233.134079 4244.0 234.090927 3690.0 234.127121 5934.0 235.111664 3642.0 235.149155 14420.0 236.107071 32625.0 237.164474 3887.0 238.122314 13885.0 239.142212 3360.0 240.137512 42177.0 242.154251 6456.0 248.144928 3942.0 249.113708 11764.0 249.164368 4306.0 250.122269 47414.0 250.152618 4771.0 251.178955 17303.0 252.137634 47813.0 254.119644 5002.0 254.153687 14375.0 256.134125 16326.0 259.146881 3763.0 261.161041 4306.0 262.122986 20979.0 264.137665 39301.0 265.14801 3485.0 266.154724 23760.0 268.134735 7429.0 268.16864 3112.0 269.189148 4553.0 270.148499 4367.0 271.168945 4884.0 276.13916 13463.0 278.152832 31592.0 279.174713 20612.0 280.134583 6077.0 280.168457 5944.0 282.148224 15788.0 284.164856 6486.0 290.153687 3518.0 292.170502 6508.0 294.14801 4206.0 296.165131 6131.0 297.185242 16527.0 298.185699 3765.0 299.203369 4106.0 307.167023 4020.0 308.163727 4570.0 310.178894 5005.0 320.201355 3756.0 325.180084 4899.0 330.186432 3541.0 332.201202 18277.0 334.217285 6979.0 338.210663 5461.0 342.185974 4825.0 344.201355 7061.0 346.21756 5157.0 350.212128 5136.0 352.230011 3622.0 360.195526 15061.0 362.212646 6880.0 378.205139 45436.0 398.248657 59113.0 401.245636 35842.0 408.231934 6827.0 416.257751 99902.0 419.258118 5157.0 426.241577 101169.0 434.267761 29326.0 444.252686 336217.0 462.263336 427435.0 480.274536 184794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122495 PEPMASS=502.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phomin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 INCHIAUX=GBOGMAARMMDZGR-TYHYBEHESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122495 SCANS=20060 50.234489 3376.0 57.136559 3110.0 90.83094 2731.0 118.654457 3370.0 122.266327 2987.0 124.841522 3019.0 144.042068 4398.0 209.937912 2894.0 240.098373 4621.0 310.140808 20857.0 328.152222 67838.0 419.2052 3720.0 484.244446 66749.0 502.255707 3739846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122496 PEPMASS=478.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phomin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 INCHIAUX=GBOGMAARMMDZGR-TYHYBEHESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122496 SCANS=20061 65.798813 2545.0 66.866058 2395.0 77.852013 2752.0 82.402443 3048.0 88.250671 2103.0 92.59005 2736.0 118.659897 2344.0 169.031738 2205.0 188.071075 3374.0 209.746872 5733.0 325.204102 4853.0 342.206329 3552.0 442.238373 4283.0 460.249603 44633.0 478.260742 30327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122497 PEPMASS=524.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phomin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O INCHI=InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1 INCHIAUX=GBOGMAARMMDZGR-TYHYBEHESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122497 SCANS=20062 73.994057 2140.0 74.469063 2605.0 78.639961 2497.0 104.291611 3694.0 118.658592 2599.0 190.008224 2649.0 231.0961 2789.0 386.463531 2641.0 415.187225 2919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122498 PEPMASS=442.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(2-hydroxynaphthyl)phenylmethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-22-15-19(16-23(32-2)26(22)33-3)27(30)28-25(18-10-5-4-6-11-18)24-20-12-8-7-9-17(20)13-14-21(24)29/h4-16,25,29H,1-3H3,(H,28,30) INCHIAUX=DQCPQSBZPWAWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122498 SCANS=20063 54.821621 2604.0 65.998047 12159.0 66.047768 3020.0 69.558937 2690.0 77.213913 2712.0 85.052887 2602.0 94.2295 2549.0 112.040398 9628.0 115.055733 4156.0 116.23954 2296.0 118.680946 2761.0 143.050369 1560580.0 148.191986 2655.0 161.0242 5558.0 206.871323 2648.0 210.077271 233812.0 243.097 3338.0 365.851227 2891.0 379.226685 3285.0 423.607452 2604.0 442.160797 27296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122499 PEPMASS=444.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2-hydroxynaphthyl)phenylmethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-22-15-19(16-23(32-2)26(22)33-3)27(30)28-25(18-10-5-4-6-11-18)24-20-12-8-7-9-17(20)13-14-21(24)29/h4-16,25,29H,1-3H3,(H,28,30) INCHIAUX=DQCPQSBZPWAWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122499 SCANS=20064 52.223019 2775.0 53.03904 33640.0 55.018318 26789.0 64.239777 2761.0 65.038887 18015.0 67.054352 4233.0 69.033493 4286.0 75.04409 6783.0 76.565002 3101.0 79.054497 113792.0 81.033684 66200.0 81.070129 54237.0 83.049469 3935.0 85.02877 4405.0 91.054863 3220.0 93.034058 4375.0 94.041313 18342.0 94.312714 3040.0 95.049156 14423.0 96.057159 48982.0 99.044273 4253.0 103.054108 17805.0 105.033386 7133.0 107.048866 6961.0 108.056961 18232.0 109.028358 14601.0 109.044792 29970.0 109.064629 86153.0 110.048317 7719.0 111.080688 26298.0 113.023193 21029.0 113.059433 20099.0 113.555344 3077.0 118.350883 2931.0 121.028442 7328.0 122.036247 62864.0 123.044571 4999.0 123.586746 4015.0 124.051857 134711.0 125.060051 4161.0 127.039101 4343.0 128.046722 28118.0 137.023148 26073.0 138.067474 14800.0 139.075256 211195.0 141.017914 36755.0 143.070374 7241.0 145.064575 5131.0 151.038361 24058.0 152.046646 276105.0 154.062469 51563.0 155.060272 5947.0 156.041656 68330.0 157.998917 4689.0 165.069565 4112.0 167.068665 3238.0 169.085876 27493.0 180.042252 3999.0 180.541626 3016.0 184.036621 14540.0 185.082001 23519.0 189.07222 3922.0 190.077347 47966.0 191.085526 44703.0 195.065109 3305097.0 197.083908 3424.0 202.077454 17338.0 203.085236 126285.0 204.094131 37087.0 205.101028 101875.0 208.324844 14003.0 212.090317 17128.0 215.085358 696028.0 216.091278 4556.0 218.072052 31160.0 224.409225 2900.0 231.081696 22450.0 232.084885 16384.0 233.09581 331288.0 241.133316 37858.0 242.136246 48366.0 244.377823 3406.0 249.055771 4574.0 271.620728 3952.0 300.122528 40306.0 303.220734 5236.0 444.215057 45097.0 469.103607 3313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122500 PEPMASS=466.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(2-hydroxynaphthyl)phenylmethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-22-15-19(16-23(32-2)26(22)33-3)27(30)28-25(18-10-5-4-6-11-18)24-20-12-8-7-9-17(20)13-14-21(24)29/h4-16,25,29H,1-3H3,(H,28,30) INCHIAUX=DQCPQSBZPWAWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122500 SCANS=20065 72.593727 2455.0 73.96563 4088.0 79.054398 4842.0 81.988708 2847.0 82.411247 3405.0 88.560768 3093.0 93.28125 2799.0 95.72245 2884.0 113.922409 2770.0 124.051262 3455.0 128.046783 3550.0 139.075455 11634.0 139.711807 2700.0 149.948654 2726.0 151.578796 2754.0 152.046906 16556.0 166.039352 3385.0 195.044815 5150.0 195.065155 158283.0 204.845749 2875.0 234.073608 115368.0 239.855667 3541.0 255.077759 657184.0 270.090271 3489.0 271.093903 3096.0 275.101349 4389.0 296.104614 12480.0 322.104492 1751683.0 323.113831 3814.0 340.11496 45341.0 361.10556 5986.0 363.130707 140627.0 466.161469 185419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122501 PEPMASS=885.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(2-hydroxynaphthyl)phenylmethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-22-15-19(16-23(32-2)26(22)33-3)27(30)28-25(18-10-5-4-6-11-18)24-20-12-8-7-9-17(20)13-14-21(24)29/h4-16,25,29H,1-3H3,(H,28,30) INCHIAUX=DQCPQSBZPWAWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122501 SCANS=20066 66.751984 5180.0 69.021988 3752.0 73.963364 5250.0 84.044487 3564.0 91.838203 4031.0 92.390701 4391.0 115.055603 9848.0 143.050232 2850614.0 178.425461 3785.0 185.419785 4778.0 210.054581 9141.0 210.077301 278102.0 215.566772 4918.0 442.166077 555223.0 570.372803 4516.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122502 PEPMASS=352.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl (2S)-3-hydroxy-2-[(phenylmethoxy)carbonylamino]propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C(CO)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22)/t16-/m0/s1 INCHIAUX=MHHDPGHZHFJLBZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122502 SCANS=20067 62.099442 2760.0 79.678917 2586.0 91.054298 60256.0 99.810448 2586.0 172.073318 14369.0 209.620667 5744.0 286.570679 2742.0 308.123657 20371.0 334.105347 3992.0 336.260742 2874.0 352.114929 2209505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122503 PEPMASS=330.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl (2S)-3-hydroxy-2-[(phenylmethoxy)carbonylamino]propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C(CO)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22)/t16-/m0/s1 INCHIAUX=MHHDPGHZHFJLBZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122503 SCANS=20068 51.40773 2327.0 53.48595 2181.0 60.044819 15565.0 61.844372 2183.0 65.038887 51128.0 66.741798 2927.0 79.99157 2554.0 91.054367 1707368.0 92.375183 3190.0 98.984573 4015.0 106.049713 5141.0 118.050171 2794.0 120.551949 2393.0 138.570511 2445.0 141.070206 4945.0 150.091751 2892.0 153.069656 4322.0 165.069885 35607.0 166.077621 61986.0 166.092041 3146.0 178.086304 3006.0 179.085281 4036.0 181.101044 154736.0 194.081329 5479.0 261.510986 2358.0 286.143585 69785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122504 PEPMASS=374.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phenylmethyl (2S)-3-hydroxy-2-[(phenylmethoxy)carbonylamino]propanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCc1ccccc1)C(CO)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C18H19NO5/c20-11-16(17(21)23-12-14-7-3-1-4-8-14)19-18(22)24-13-15-9-5-2-6-10-15/h1-10,16,20H,11-13H2,(H,19,22)/t16-/m0/s1 INCHIAUX=MHHDPGHZHFJLBZ-INIZCTEOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122504 SCANS=20069 78.198471 2151.0 78.547997 2147.0 86.998497 2371.0 92.376106 2638.0 103.453072 2146.0 104.28331 2476.0 118.648613 2731.0 136.203217 2530.0 148.578674 2690.0 261.119171 2763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122505 PEPMASS=461.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,17-diacetyloxy-14-ethynyl-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec a-2(7),3,5-trien-14-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(OC(C)=O)CCC2C3CCc4cc(OC(C)=O)ccc4C3C(OC(C)=O)CC21C INCHI=InChI=1S/C26H30O6/c1-6-26(32-17(4)29)12-11-22-21-9-7-18-13-19(30-15(2)27)8-10-20(18)24(21)23(31-16(3)28)14-25(22,26)5/h1,8,10,13,21-24H,7,9,11-12,14H2,2-5H3 INCHIAUX=IRONMSIMOFXUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122505 SCANS=20070 79.05452 13453.0 81.069969 10992.0 83.010719 2860.0 84.250687 2574.0 89.444893 2706.0 91.054604 20665.0 93.06987 6119.0 95.085472 4478.0 103.054222 10332.0 105.070023 99815.0 107.049316 4131.0 117.070129 10056.0 118.701347 3952.0 121.064682 14786.0 127.145309 2485.0 129.070358 4858.0 131.085556 37912.0 133.064804 46994.0 145.06488 12769.0 147.080536 6251.0 153.070541 3117.0 155.085587 2830.0 157.064545 28996.0 157.100845 4466.0 159.080841 28205.0 169.101639 4930.0 171.080399 11581.0 181.065231 3976.0 183.080673 14698.0 185.096771 4486.0 195.081116 6178.0 197.096344 4597.0 198.10321 3211.0 207.080658 21532.0 209.095917 18828.0 211.111938 12192.0 220.088791 4433.0 221.096024 17587.0 222.105804 3467.0 223.111893 11155.0 229.668625 2980.0 233.096466 3108.0 234.104324 16723.0 235.112366 17725.0 236.120148 2964.0 237.310165 2938.0 247.111084 5366.0 248.120499 6268.0 249.127686 24810.0 262.133942 4894.0 277.158539 48321.0 289.954132 2797.0 319.170807 3384.0 324.893341 3915.0 341.151672 50717.0 401.172485 166857.0 442.200684 26300.0 461.193817 1757739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122506 PEPMASS=456.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5,17-diacetyloxy-14-ethynyl-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec a-2(7),3,5-trien-14-yl acetate CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(OC(C)=O)CCC2C3CCc4cc(OC(C)=O)ccc4C3C(OC(C)=O)CC21C INCHI=InChI=1S/C26H30O6/c1-6-26(32-17(4)29)12-11-22-21-9-7-18-13-19(30-15(2)27)8-10-20(18)24(21)23(31-16(3)28)14-25(22,26)5/h1,8,10,13,21-24H,7,9,11-12,14H2,2-5H3 INCHIAUX=IRONMSIMOFXUGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122506 SCANS=20071 50.752369 3201.0 53.03928 15459.0 55.018372 3760.0 55.054741 5375.0 57.485649 3431.0 67.05481 30746.0 68.326721 3265.0 69.070358 6625.0 69.622421 3772.0 77.039322 4850.0 79.054581 133301.0 79.059502 5852.0 81.070267 96707.0 91.054451 177744.0 93.070023 91241.0 93.076599 4307.0 95.0494 18526.0 95.085762 82945.0 97.064934 19057.0 103.054237 67132.0 105.07 752878.0 107.04911 80306.0 107.085548 51465.0 109.065117 17593.0 109.101433 19039.0 111.080597 5419.0 111.438858 3299.0 115.054352 57582.0 116.062302 16231.0 117.06987 145175.0 119.049026 12945.0 119.08564 45415.0 121.06488 146983.0 121.074837 4831.0 121.101181 6359.0 123.080559 82709.0 128.06192 7865.0 129.069962 30480.0 130.077347 6002.0 131.049408 19539.0 131.085587 307070.0 133.064865 559287.0 133.101151 66867.0 135.080536 32325.0 141.07048 15932.0 142.077927 14522.0 143.086075 23945.0 144.057114 17537.0 145.064835 98955.0 145.101303 66156.0 147.08046 125752.0 149.059128 5668.0 149.096497 36596.0 153.069962 17850.0 154.078247 6870.0 155.085724 23412.0 157.06485 324801.0 157.101227 26597.0 159.080566 364401.0 161.096497 5081.0 165.070282 45257.0 165.090591 27937.0 167.085632 18657.0 168.093781 6693.0 169.064056 4794.0 169.101242 46278.0 170.072968 6256.0 171.080399 68471.0 173.09613 96222.0 175.075363 20254.0 178.077698 5685.0 179.085403 30484.0 181.064377 37968.0 181.101303 25448.0 182.073318 19031.0 183.08046 169494.0 183.117126 23298.0 184.088226 5859.0 185.095917 108081.0 187.111862 7719.0 191.085617 24329.0 192.094528 4039.0 193.101242 28732.0 194.073288 50348.0 195.080582 87574.0 196.088821 16926.0 197.096283 84076.0 198.104233 45756.0 199.076096 22209.0 199.112015 14588.0 201.091125 39205.0 202.078094 18771.0 203.086288 16245.0 205.101486 7358.0 206.072983 7214.0 207.08049 147186.0 207.11676 14750.0 208.088806 24414.0 209.096146 161685.0 210.104111 6276.0 211.111786 155005.0 212.120026 7710.0 213.090271 4566.0 213.127335 4567.0 215.085815 5502.0 215.107529 15501.0 216.059662 3458.0 216.092361 15548.0 217.10173 26963.0 219.080872 26534.0 219.117249 3908.0 220.088318 76046.0 221.095963 194356.0 221.132874 7832.0 222.104095 36157.0 223.112106 71235.0 225.091843 6001.0 225.126953 26170.0 227.106689 17363.0 231.117706 7609.0 232.086807 5225.0 233.095932 59249.0 234.103836 130303.0 235.111694 175414.0 236.119156 30478.0 237.127731 16076.0 239.10704 5316.0 247.111343 75548.0 248.119202 97771.0 249.127335 256445.0 251.108444 7280.0 251.142075 7145.0 253.122482 4463.0 253.158142 3822.0 259.148315 8125.0 261.127594 19929.0 262.135437 99146.0 267.138428 13523.0 267.174652 13397.0 275.143372 6034.0 277.158569 1349854.0 280.146545 4878.0 291.137695 58553.0 295.168976 134638.0 309.18512 5592.0 319.169067 1135690.0 337.179596 489616.0 379.190186 306138.0 396.216766 14938.0 456.238129 39293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122507 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=MFSHNFBQNVGXJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122507 SCANS=20072 51.023472 3099.0 51.29073 2756.0 53.03904 3937.0 56.919769 2829.0 79.042023 2889.0 82.270599 2894.0 84.960136 3074.0 89.038544 29435.0 91.054268 12537.0 99.003319 3180.0 107.905861 5151.0 113.963318 4171.0 116.049408 473895.0 118.065353 20249.0 120.044693 19590.0 121.966377 17803.0 124.959297 3631.0 128.049377 675044.0 129.044418 3234.0 130.028687 94062.0 130.039383 4607.0 131.036407 11600.0 132.044037 37884.0 134.059891 92477.0 143.92691 3601.0 144.044205 56603.0 145.05249 3209.0 146.059921 144151.0 154.029373 3021.0 156.139404 3521.0 157.075928 4412.0 162.054733 339843.0 166.943497 12086.0 166.981857 6817.0 172.038971 258071.0 189.37468 3463.0 190.049652 6441623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122508 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=MFSHNFBQNVGXJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122508 SCANS=20073 53.990528 2736.0 55.158249 2091.0 99.925873 5179.0 104.310173 2629.0 116.050423 235516.0 117.35778 2266.0 141.868088 12508.0 143.898621 12354.0 143.924744 2140.0 144.045364 1825592.0 144.160553 2448.0 157.863205 14522.0 159.879547 2901.0 159.893997 13601.0 160.040466 14928.0 188.035217 68125.0 188.858429 2529.0 194.2285 2531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122509 PEPMASS=377.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)nc2ccccc12 INCHI=InChI=1S/C10H7NO3/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=MFSHNFBQNVGXJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122509 SCANS=20074 66.368958 2222.0 73.974854 3178.0 75.816757 2104.0 80.730659 2320.0 82.421768 3020.0 87.199577 2206.0 95.001503 2345.0 135.618805 2722.0 144.045395 89837.0 188.035095 25877.0 209.906326 4717.0 274.588318 2637.0 300.216522 2356.0 450.276154 2627.0 461.609863 2730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122510 PEPMASS=388.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VEVVAOJVKJKPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122510 SCANS=20075 67.752327 3149.0 69.033836 1220626.0 73.958031 3975.0 75.023788 4275.0 86.999763 6755.0 110.999863 5377.0 115.515923 3117.0 120.32354 3370.0 122.552742 3435.0 128.061859 13286.0 137.01474 4493.0 138.010376 4098403.0 138.994507 125567.0 139.006714 5852.0 143.073135 3780.0 156.020813 110661.0 165.022446 3769.0 179.036423 54344.0 183.033234 695440.0 206.036438 6123982.0 242.847656 4051.0 247.062439 52029.0 266.093292 21327.0 294.654388 3630.0 388.061829 801471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122511 PEPMASS=410.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VEVVAOJVKJKPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122511 SCANS=20076 55.516548 2668.0 55.647079 3061.0 69.033829 92399.0 70.213699 2430.0 75.926659 2677.0 80.4683 2701.0 84.338577 2803.0 138.010406 311240.0 156.020233 3084.0 204.007355 79039.0 204.026764 5021.0 205.015289 181441.0 206.036453 191165.0 214.028397 2902.0 348.05304 3059.0 410.044159 2046243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122512 PEPMASS=386.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropuri n-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14ClN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=VEVVAOJVKJKPJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122512 SCANS=20077 57.975109 61157.0 62.06028 2397.0 65.998283 3903.0 66.009216 2579.0 79.02993 3335.0 91.265419 3028.0 112.985184 3803.0 122.035759 4805.0 123.997421 2682.0 134.023743 4895.0 136.225006 2634.0 138.013077 44030.0 147.031189 60387.0 149.046555 29712.0 151.992188 3877.0 179.003342 406455.0 180.011154 1220586.0 181.018921 212776.0 181.037003 4596.0 212.234573 3087.0 316.030762 3580.0 369.676636 2786.0 386.048523 57447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122513 PEPMASS=452.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3-nitrophenyl)(phenylsulfonyl)amino]-1-(2-1,2,3,4-tetrahydroisoquinolyl)et han-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H21N3O5S/c27-23(24-14-13-18-7-4-5-8-19(18)16-24)17-25(20-9-6-10-21(15-20)26(28)29)32(30,31)22-11-2-1-3-12-22/h1-12,15H,13-14,16-17H2 INCHIAUX=BNDFIKUKAJYWHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122513 SCANS=20078 50.015629 52159.0 51.023418 67602.0 52.67387 3190.0 53.002701 4139.0 53.039082 155636.0 55.018269 33396.0 63.310989 3927.0 65.039062 6045.0 66.046379 4224.0 68.997513 5033.0 73.963623 4393.0 77.038834 81346.0 78.046402 14728.0 80.746452 4523.0 81.033722 140957.0 82.410271 4141.0 89.572128 3716.0 91.054352 210632.0 92.390717 5470.0 93.057411 33530.0 94.064934 4844.0 95.049217 520493.0 103.054359 5998.0 104.0494 61849.0 104.061943 39341.0 104.301033 5207.0 105.033493 21170.0 105.044777 142074.0 105.05735 22490.0 105.069977 56757.0 108.997581 5031.0 111.031578 6752.0 115.0541 45234.0 116.061867 73614.0 117.069817 1489089.0 118.065063 24613.0 118.0774 39241.0 118.673729 5062.0 121.052254 21848.0 127.009583 4864.0 129.069214 5279.0 130.065109 1337236.0 131.072922 1086784.0 132.080704 646983.0 134.096329 659617.0 135.055267 37771.0 137.047073 908579.0 141.000381 596213.0 142.064987 17611.0 144.067841 7545.0 144.08075 257808.0 145.088547 4990230.0 146.096222 29686.0 151.05011 2979663.0 159.011276 4575.0 160.0755 94875.0 167.071671 4570.0 172.07576 39038.0 173.083405 2605442.0 174.091034 20759.0 177.079514 6887.0 180.08049 16605.0 201.452133 4300.0 205.073425 51012.0 209.805939 4544.0 228.583694 4430.0 248.285568 4622.0 259.027832 4788.0 274.088806 68644.0 291.042816 588791.0 294.123047 36414.0 302.084045 96003.0 310.118011 92573.0 311.125885 71217.0 347.058105 4400.0 452.126831 2671119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122514 PEPMASS=474.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3-nitrophenyl)(phenylsulfonyl)amino]-1-(2-1,2,3,4-tetrahydroisoquinolyl)et han-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H21N3O5S/c27-23(24-14-13-18-7-4-5-8-19(18)16-24)17-25(20-9-6-10-21(15-20)26(28)29)32(30,31)22-11-2-1-3-12-22/h1-12,15H,13-14,16-17H2 INCHIAUX=BNDFIKUKAJYWHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122514 SCANS=20079 52.05307 2838.0 57.22554 2325.0 64.746002 2567.0 74.793793 2544.0 82.735657 2627.0 90.326874 3508.0 93.403816 2452.0 94.129997 2477.0 95.198143 2415.0 96.831497 2430.0 131.990738 3083.0 132.08078 18111.0 154.062729 21343.0 159.999893 3005.0 173.032028 6365.0 185.032333 4494.0 239.553329 3183.0 316.103882 19687.0 332.101196 4034.0 333.108429 73683.0 365.097626 6086.0 474.109192 1822658.0 492.122406 5107.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122515 PEPMASS=486.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3-nitrophenyl)(phenylsulfonyl)amino]-1-(2-1,2,3,4-tetrahydroisoquinolyl)et han-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H21N3O5S/c27-23(24-14-13-18-7-4-5-8-19(18)16-24)17-25(20-9-6-10-21(15-20)26(28)29)32(30,31)22-11-2-1-3-12-22/h1-12,15H,13-14,16-17H2 INCHIAUX=BNDFIKUKAJYWHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122515 SCANS=20080 66.41378 2588.0 89.216339 2390.0 104.335861 2831.0 118.713913 2835.0 146.960602 12243.0 208.473145 14814.0 214.948273 3134.0 242.597275 3559.0 287.484222 2747.0 348.712494 2998.0 450.111206 4535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122516 PEPMASS=496.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3-nitrophenyl)(phenylsulfonyl)amino]-1-(2-1,2,3,4-tetrahydroisoquinolyl)et han-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H21N3O5S/c27-23(24-14-13-18-7-4-5-8-19(18)16-24)17-25(20-9-6-10-21(15-20)26(28)29)32(30,31)22-11-2-1-3-12-22/h1-12,15H,13-14,16-17H2 INCHIAUX=BNDFIKUKAJYWHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122516 SCANS=20081 82.431747 2732.0 87.972572 2273.0 92.415176 2712.0 104.328568 4355.0 116.012848 2327.0 116.928596 4200.0 117.929131 2612.0 136.266113 3222.0 141.001587 12948.0 291.113312 2361.0 298.104401 2706.0 312.272949 3461.0 359.868225 4091.0 450.10968 4212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122517 PEPMASS=456.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methoxyphenyl)carbonylamino]phenyl}carbonylamino)propan oic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=LALOFAYUIQWXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122517 SCANS=20082 54.908821 3196.0 62.915119 2930.0 65.094742 2748.0 72.008667 15028.0 74.024544 44853.0 78.305473 2468.0 92.050369 46973.0 93.034554 11325.0 99.858437 2909.0 102.035088 3766.0 104.305344 3042.0 116.050507 159152.0 117.045647 15485.0 118.029747 18453.0 121.79023 2616.0 124.446297 2524.0 130.066254 5939.0 136.040009 17092.0 142.066238 21957.0 145.040665 19236.0 147.056091 6513.0 150.055481 13048.0 151.039993 97722.0 158.003448 3028.0 159.092514 50890.0 161.035416 30682.0 161.048874 4999.0 175.051239 21188.0 195.356171 3367.0 198.055756 3052.0 203.08252 211634.0 207.06868 16557.0 208.064484 6053.0 209.047745 24392.0 209.806198 3595.0 209.825043 4201.0 210.055893 252708.0 211.063736 16302.0 221.071548 5928.0 223.063416 11071.0 224.070953 20539.0 226.086975 28771.0 233.071945 6950.0 235.050171 39275.0 236.058823 379547.0 237.06517 4419.0 248.058685 72991.0 249.065887 43880.0 250.074722 38585.0 251.082367 374010.0 253.06102 19661.0 254.068665 6221.0 263.083527 21553.0 265.098907 26575.0 267.077881 26673.0 269.092896 66318.0 283.108917 34568.0 286.098328 15944.0 295.108734 6134.0 309.087921 5665.0 327.098724 53127.0 394.155975 6736.0 412.166199 342976.0 433.212189 3519.0 456.156097 413944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122518 PEPMASS=458.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methoxyphenyl)carbonylamino]phenyl}carbonylamino)propan oic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=LALOFAYUIQWXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122518 SCANS=20083 51.02367 3680.0 53.039219 44569.0 63.023602 4725.0 68.026093 13862.0 73.960899 3372.0 77.038963 4296.0 77.897827 3067.0 79.054626 15888.0 80.405762 2548.0 83.929382 3179.0 90.034119 17548.0 91.054443 3176.0 92.026031 32915.0 95.049423 13315.0 99.987122 3052.0 107.049454 3842.0 112.578369 3033.0 118.065163 63871.0 120.044662 69967.0 124.134506 3146.0 125.059822 53993.0 130.065277 49477.0 132.080994 44842.0 135.044189 1934216.0 142.065231 5419.0 143.072708 6347.0 144.080826 52077.0 146.023804 643179.0 146.059998 260512.0 147.055237 137198.0 159.092102 25450.0 160.075272 3469.0 164.033707 11424.0 170.060287 22523.0 188.070663 336114.0 205.097305 231084.0 205.119537 4854.0 223.563095 3544.0 254.081253 1309560.0 261.101776 24257.0 278.128052 7127.0 306.124359 12616.0 306.397583 3230.0 374.702209 3433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122519 PEPMASS=480.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methoxyphenyl)carbonylamino]phenyl}carbonylamino)propan oic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=LALOFAYUIQWXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122519 SCANS=20084 53.03912 8367.0 55.333809 3125.0 57.847839 3531.0 73.956223 4006.0 79.054176 4113.0 89.924889 3432.0 90.033737 5354.0 92.025703 5671.0 92.049789 6814.0 96.005836 48623.0 102.611954 3582.0 104.287117 4452.0 118.065231 27208.0 125.059967 18087.0 130.065369 27255.0 132.080856 20318.0 135.044113 745516.0 136.047913 5636.0 144.080887 12902.0 146.023758 254467.0 146.05983 60260.0 147.055313 56769.0 154.061951 3546.0 159.0914 16318.0 175.036835 7122.0 181.073792 23461.0 182.057648 65019.0 188.069916 12637.0 210.052551 101942.0 210.775772 4334.0 224.09758 3571.0 227.079041 1152900.0 254.081009 109249.0 260.118622 15025.0 261.102783 15450.0 262.452545 3060.0 275.079254 31175.0 276.062714 19165.0 282.099365 4730.0 284.115906 7076.0 293.091156 7298.0 294.073486 441710.0 300.108978 4903.0 328.10434 54504.0 418.147858 4012.0 480.153046 5128166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122520 PEPMASS=913.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methoxyphenyl)carbonylamino]phenyl}carbonylamino)propan oic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O5/c1-34-18-12-10-16(11-13-18)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-17-15-27-21-8-4-2-6-19(17)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=LALOFAYUIQWXSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122520 SCANS=20085 72.008659 18665.0 74.024483 54974.0 92.050484 56643.0 93.034462 9292.0 100.381248 4420.0 108.021294 5301.0 116.050552 184472.0 117.045723 23224.0 118.030441 13726.0 128.876083 4196.0 130.066986 5839.0 136.040298 23811.0 136.255157 4613.0 142.066116 41132.0 143.841415 4248.0 145.040482 23722.0 147.055695 5464.0 150.056015 18541.0 151.039902 116573.0 159.092697 76336.0 161.035767 39203.0 173.6772 4498.0 175.05072 34174.0 203.082504 182459.0 207.069443 9326.0 209.047913 21355.0 210.055908 244248.0 211.064514 30023.0 223.063889 16805.0 224.07196 33244.0 226.087555 58524.0 233.072113 9182.0 235.051758 35587.0 235.086838 6462.0 236.059006 432201.0 237.06308 4750.0 248.059067 79635.0 249.066528 53600.0 250.073944 54911.0 251.082489 614940.0 253.061691 23042.0 253.097763 7864.0 254.070374 9277.0 255.532288 4469.0 263.082031 49711.0 265.097382 43738.0 267.077148 21325.0 268.084503 7002.0 269.093292 114199.0 283.108917 32434.0 286.098358 25799.0 327.098206 28877.0 344.553345 4678.0 390.072845 4803.0 412.166138 148921.0 456.156281 1963479.0 555.081421 4968.0 604.608948 5113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122521 PEPMASS=382.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)COc2ccc3c(C)cc(=O)oc3c2)c1 INCHI=InChI=1S/C21H19NO6/c1-3-26-21(25)14-5-4-6-15(10-14)22-19(23)12-27-16-7-8-17-13(2)9-20(24)28-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,22,23) INCHIAUX=GCZITQYGDXOZMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122521 SCANS=20086 52.450851 2993.0 53.039169 7678.0 59.267521 2975.0 65.03907 17927.0 66.0467 27239.0 67.018219 22402.0 68.997559 33800.0 69.876419 3353.0 78.046707 26570.0 79.054657 31026.0 80.049751 35500.0 81.057533 30524.0 84.826622 2787.0 91.054482 36703.0 92.025757 20274.0 92.049637 25803.0 92.062263 24126.0 93.056992 4586.0 94.041611 13929.0 95.036613 5444.0 95.048851 5943.0 96.044533 15384.0 100.885529 3157.0 103.05426 107147.0 104.049477 638169.0 105.057358 1131473.0 105.068802 59239.0 106.065193 91261.0 108.04438 22658.0 109.052696 5939.0 110.060127 21001.0 115.054321 13586.0 117.057381 17857.0 118.040558 5686.0 119.049057 14527.0 120.044441 177332.0 120.054367 5987.0 121.028214 3224.0 121.053307 5438.0 121.064827 26934.0 122.059723 6158.0 123.06778 188134.0 130.030563 3054.0 131.04921 79416.0 132.044418 358264.0 132.05484 12285.0 133.052261 465074.0 134.059875 56794.0 135.04364 4446.0 136.051788 17374.0 137.047455 27459.0 144.044373 45034.0 145.076187 4965.0 146.023865 17015.0 146.061386 3737.0 147.044098 19629.0 148.039276 30600.0 148.052094 53117.0 149.060196 6560.0 150.054977 155010.0 159.044037 81456.0 160.039261 169780.0 160.051468 9303.0 161.046997 62473.0 161.059998 65156.0 166.049835 6109.0 172.039352 4797.0 176.047073 19604.0 177.054535 376448.0 178.049835 83897.0 178.087265 22076.0 179.085556 15494.0 184.112976 4117.0 187.051132 5314.0 189.05452 195560.0 191.071884 5859.0 193.088638 19273.0 194.096558 7257.0 195.080963 5802.0 196.076263 3923.0 196.112183 12528.0 197.081772 10620.0 206.097 12533.0 208.111206 4518.0 209.083008 6492.0 210.091324 16689.0 212.106949 23941.0 214.085144 4892.0 217.049942 5075.0 218.097839 6325.0 220.074677 26444.0 221.057785 4129.0 221.083664 14500.0 222.09108 5174.0 224.071304 3209.0 224.107468 14863.0 226.085632 7039.0 234.091736 33974.0 236.069565 4816.0 236.107239 16733.0 237.078522 15275.0 238.086761 19613.0 250.083542 4476.0 252.07312 3274.0 252.101013 26465.0 262.08551 15151.0 263.09552 4802.0 265.074005 17362.0 266.080872 12342.0 280.096191 85018.0 308.09137 66896.0 336.091309 18752.0 345.14035 3203.0 354.096741 2698203.0 381.051636 3103.0 382.128143 279612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122522 PEPMASS=380.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]benzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)COc2ccc3c(C)cc(=O)oc3c2)c1 INCHI=InChI=1S/C21H19NO6/c1-3-26-21(25)14-5-4-6-15(10-14)22-19(23)12-27-16-7-8-17-13(2)9-20(24)28-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,22,23) INCHIAUX=GCZITQYGDXOZMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122522 SCANS=20087 56.23254 2973.0 59.454269 2779.0 66.454018 2669.0 71.232567 2800.0 82.414993 2753.0 93.03437 13354.0 104.304558 3796.0 108.021667 4555.0 119.050217 5035.0 122.024658 5447.0 123.045029 5401.0 130.042618 4989.0 131.050171 107068.0 133.02948 81238.0 134.446793 3215.0 136.01651 5459.0 137.024185 26223.0 145.268936 2919.0 146.961166 4092.0 147.045212 69863.0 147.965256 4083.0 164.072067 3060.0 165.055847 109145.0 174.056656 28870.0 175.040222 3993031.0 215.035828 20060.0 248.07254 16064.0 250.087799 46827.0 280.061584 3769.0 281.069153 11674.0 294.076904 48589.0 322.108612 226271.0 380.114075 329791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122523 PEPMASS=404.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)COc2ccc3c(C)cc(=O)oc3c2)c1 INCHI=InChI=1S/C21H19NO6/c1-3-26-21(25)14-5-4-6-15(10-14)22-19(23)12-27-16-7-8-17-13(2)9-20(24)28-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,22,23) INCHIAUX=GCZITQYGDXOZMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122523 SCANS=20088 53.97654 3671.0 68.964867 3708.0 92.378769 5042.0 104.061577 3538.0 104.222488 4715.0 105.084938 3784.0 112.932877 4023.0 127.012947 7163.0 161.059998 17667.0 205.086212 41047.0 207.091843 4314.0 208.808304 8478.0 208.82756 7440.0 211.036896 4738.0 220.645905 3975.0 233.080719 172560.0 261.075684 47498.0 303.213776 7715.0 318.605286 4381.0 402.017181 6540.0 404.110474 8337432.0 406.222656 5626.0 422.119537 51672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122524 PEPMASS=426.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 3-[2-(4-methyl-2-oxochromen-7-yloxy)acetylamino]benzoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cccc(N=C(O)COc2ccc3c(C)cc(=O)oc3c2)c1 INCHI=InChI=1S/C21H19NO6/c1-3-26-21(25)14-5-4-6-15(10-14)22-19(23)12-27-16-7-8-17-13(2)9-20(24)28-18(17)11-16/h4-11H,3,12H2,1-2H3,(H,22,23) INCHIAUX=GCZITQYGDXOZMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122524 SCANS=20089 53.474072 2256.0 58.966869 2118.0 66.75531 2560.0 67.008217 2269.0 88.091591 2356.0 94.279297 2701.0 125.5009 2441.0 136.231827 2401.0 175.039581 161840.0 209.082809 3606.0 209.102371 3547.0 294.078278 3540.0 303.231812 3656.0 322.108124 9324.0 380.113617 38002.0 411.169952 2868.0 415.439972 2931.0 426.190948 27971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122525 PEPMASS=282.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122525 SCANS=20090 55.054588 13507.0 56.70557 2748.0 58.424469 2846.0 60.04451 4202.0 65.038857 13908.0 67.054642 25958.0 69.033684 18421.0 69.070236 36946.0 71.049316 5306.0 79.054482 51530.0 81.033669 13319.0 81.070107 63121.0 82.065712 4214.0 83.049431 24712.0 83.085747 20237.0 84.044281 4879.0 84.638702 2728.0 84.959991 44352.0 85.028351 3034.0 91.054314 37732.0 93.033661 21303.0 93.069939 59882.0 94.065338 2644.0 95.043427 4117.0 95.049263 46156.0 95.085579 121783.0 96.044319 16233.0 97.028427 4715.0 97.064613 15450.0 97.101158 23805.0 98.059624 3115.0 102.970032 4050.0 104.266373 3906.0 105.069878 65395.0 107.049133 63926.0 107.085487 223407.0 109.064613 18963.0 109.101013 27547.0 109.657661 2815.0 110.059914 12827.0 111.043678 5830.0 111.08017 5148.0 112.039513 24620.0 117.069733 57558.0 119.076477 4771.0 119.085518 110604.0 121.028343 98039.0 121.064774 74831.0 121.101288 74356.0 122.059921 12057.0 123.044083 35594.0 123.080307 85917.0 123.116364 4056.0 125.059601 16663.0 125.086449 5026.0 125.096077 106281.0 126.055168 20686.0 129.069809 24927.0 131.04892 13564.0 131.085526 77067.0 133.064957 11287.0 133.100998 37335.0 135.043365 14414.0 135.080017 31312.0 135.11647 11794.0 136.075394 3073.0 137.095917 5090.0 138.055023 67071.0 140.070953 23013.0 141.055328 11851.0 141.06842 8013.0 142.049255 4025.0 142.076874 6868.0 143.085434 132104.0 143.098251 4383.0 144.093018 5328.0 145.064697 25577.0 145.101074 79155.0 147.080673 34916.0 147.116776 6440.0 148.075211 4760.0 149.059921 25097.0 149.09581 13031.0 149.132523 14719.0 150.054901 15830.0 152.070816 9710.0 153.054886 21407.0 155.085114 18727.0 157.101074 132160.0 158.108246 4293.0 159.080597 40922.0 159.116714 282416.0 161.096146 48035.0 161.131714 10577.0 162.973785 13949.0 163.074783 18481.0 163.11145 43293.0 165.053726 3380.0 165.090088 14186.0 168.065765 10287.0 168.093384 16209.0 169.10112 80178.0 170.096115 17580.0 171.080185 14333.0 172.088486 4635.0 173.09581 17683.0 173.132431 132459.0 175.111252 16285.0 175.148407 5893.0 176.070282 3594.0 176.144211 3176.0 177.090836 11450.0 177.127502 107980.0 179.106888 3942.0 180.984436 24053.0 183.116882 102308.0 184.111084 4395.0 185.0961 61060.0 185.361404 3163.0 186.127457 14141.0 187.075943 3897.0 187.111649 179096.0 188.106186 3509.0 189.090103 27356.0 190.086655 10801.0 191.14267 16438.0 193.101913 3875.0 200.143799 10109.0 201.127289 191063.0 203.106735 6271.0 203.143158 13824.0 204.137802 14350.0 205.12236 100796.0 211.11171 27791.0 211.131744 3458.0 218.153915 33842.0 219.137909 132161.0 220.132965 13188.0 221.116943 6784.0 228.138397 25646.0 229.122116 170320.0 234.950241 5028.0 235.951462 10126.0 236.164886 19941.0 237.148209 11180.0 246.148697 441756.0 247.132721 305910.0 249.303589 3397.0 250.550186 4163.0 258.966064 4700.0 264.159119 754447.0 265.109039 3783.0 265.143127 251095.0 282.169708 428697.0 457.443176 3574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122526 PEPMASS=282.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122526 SCANS=20091 55.054729 15604.0 61.97261 2561.0 65.038818 5948.0 67.054718 21862.0 69.03392 4344.0 69.070213 20168.0 78.000938 2782.0 78.397583 2500.0 79.054512 34699.0 81.033791 3982.0 81.07019 32630.0 82.391273 3204.0 83.049133 10948.0 83.085518 4796.0 91.054207 26993.0 92.366837 3031.0 93.033333 5242.0 93.070091 39911.0 95.049103 24848.0 95.085587 64045.0 96.044159 3912.0 97.064827 5238.0 97.101097 10699.0 105.033669 2866.0 105.069794 38963.0 107.049133 35571.0 107.085449 103394.0 109.064484 9202.0 109.100838 9732.0 110.059868 4865.0 111.043938 3418.0 112.039543 4386.0 113.58239 3082.0 117.069832 36615.0 119.085457 64553.0 119.982094 2480.0 121.02829 51283.0 121.064583 37433.0 121.100807 28886.0 122.060181 2823.0 123.04393 10848.0 123.080406 41225.0 125.059921 4780.0 125.096092 43470.0 126.054878 3184.0 129.069687 13928.0 131.049423 4238.0 131.085663 42398.0 133.065063 10959.0 133.101044 23884.0 134.095978 5595.0 135.043579 5376.0 135.080811 17786.0 135.116714 4821.0 138.055023 28276.0 140.070618 4507.0 141.054077 2818.0 141.069962 3828.0 142.07756 6117.0 143.085556 62357.0 144.093292 4766.0 145.064865 12727.0 145.100891 38232.0 147.080368 14007.0 149.05954 15286.0 153.054733 4992.0 155.086349 4114.0 157.101089 52963.0 159.080521 20597.0 159.116791 129517.0 159.131241 5492.0 161.09581 14032.0 163.074158 3797.0 163.111588 21614.0 165.090057 3744.0 168.092926 16770.0 169.101059 33005.0 171.081375 3007.0 173.09552 4117.0 173.132111 55744.0 175.112152 3919.0 177.091339 3429.0 177.12709 47903.0 183.116852 42001.0 185.095871 20950.0 186.12825 2858.0 187.111404 62402.0 189.091202 15422.0 191.143066 4228.0 201.127258 61942.0 203.142349 5359.0 204.139404 2724.0 205.122269 34302.0 211.110931 4973.0 218.153641 15936.0 219.137482 54448.0 221.117859 3045.0 228.138046 4714.0 229.122223 56007.0 234.951218 3174.0 235.951721 3835.0 236.163879 3618.0 237.149078 4956.0 246.119156 5025.0 246.148529 209233.0 247.132385 122759.0 264.158997 266446.0 265.143097 109106.0 282.169495 125364.0 282.221466 5827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122527 PEPMASS=304.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122527 SCANS=20092 72.937393 3656.0 79.021408 3352.0 91.685913 2271.0 91.998611 2251.0 92.363907 3467.0 96.385696 2770.0 104.275223 2443.0 113.544441 2698.0 178.047318 81181.0 197.888947 3265.0 208.882217 4060.0 215.901154 3017.0 226.89389 3112.0 230.053482 3214.0 280.868469 4322.0 304.15152 2318324.0 309.3508 2605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122528 PEPMASS=304.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122528 SCANS=20093 60.38018 2475.0 66.754173 2428.0 89.92231 2193.0 102.26123 2310.0 150.015625 2732.0 157.194489 2397.0 178.047318 101488.0 180.887939 10293.0 197.890396 10845.0 208.882736 10891.0 213.328934 2625.0 215.901016 9432.0 226.893692 18646.0 252.873184 3419.0 280.866577 17394.0 299.853516 2336.0 304.151398 1462631.0 305.531311 2618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122529 PEPMASS=326.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122529 SCANS=20094 64.973572 2329.0 65.40255 1927.0 69.034714 5274.0 74.817162 2223.0 78.027863 2082.0 92.383247 3449.0 101.952583 2879.0 110.024673 4239.0 114.78392 2569.0 118.658409 2602.0 145.941711 3222.0 154.050903 19501.0 210.272217 2417.0 278.762787 2741.0 279.857361 3622.0 576.456482 2578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122530 PEPMASS=326.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122530 SCANS=20095 55.333431 2042.0 77.30439 2247.0 82.855026 2846.0 95.935272 2595.0 118.657257 2679.0 154.051102 5336.0 166.607224 2531.0 185.406311 2828.0 192.571365 2475.0 279.857635 3442.0 297.760559 2345.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122531 PEPMASS=280.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122531 SCANS=20096 53.50629 2136.0 56.955341 1911.0 58.02935 4320.0 62.41074 1958.0 69.034218 25316.0 92.381882 2891.0 95.013474 3147.0 98.652222 2114.0 110.024841 45534.0 125.097237 4524.0 136.214615 2446.0 151.112885 2108.0 154.051224 41963.0 169.123764 33118.0 182.117996 2219.0 189.503769 2416.0 216.922623 2469.0 261.890533 3014.0 279.857086 10984.0 280.154785 18849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122532 PEPMASS=280.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cycloheximide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC(C)C(=O)C(C(O)CC2CC(=O)N=C(O)C2)C1 INCHI=InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)/t8-,9-,11-,12+/m0/s1 INCHIAUX=YPHMISFOHDHNIV-FSZOTQKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122532 SCANS=20097 50.479481 2031.0 67.498741 2358.0 69.034142 27751.0 95.013496 2981.0 110.024727 49809.0 125.097298 9505.0 132.75499 2267.0 154.051025 42820.0 169.123566 29502.0 177.005508 2276.0 279.856232 9590.0 280.155182 9730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122533 PEPMASS=376.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1Cl INCHI=InChI=1S/C17H14ClN3O3S/c1-24-14-7-6-10(8-12(14)18)19-15(22)9-25-17-20-13-5-3-2-4-11(13)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=KXYAWHKWPAZKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122533 SCANS=20098 51.02364 3268.0 53.03904 12907.0 53.845631 2859.0 57.419472 3106.0 58.06905 2863.0 73.938393 4133.0 77.039207 14683.0 89.093437 3207.0 92.355766 3646.0 95.038681 2987.0 95.049423 3909.0 95.556152 3030.0 104.049377 60996.0 104.26236 4324.0 105.033386 46238.0 120.044167 24835.0 121.292862 3079.0 123.067734 19320.0 132.044388 4072316.0 132.437225 4019.0 134.060318 13504.0 135.067932 53846.0 145.040176 6743.0 147.055374 26598.0 148.039169 239466.0 150.054916 962875.0 155.01358 4649.0 156.021561 4982.0 158.036972 43826.0 160.062729 4661.0 162.000793 37587.0 163.062607 240660.0 170.036652 30569.0 179.027145 4498.0 191.027222 730860.0 193.043747 5268.0 196.016205 4282.0 215.387268 3916.0 218.186447 3427.0 219.022125 3584028.0 324.44278 3630.0 373.52298 3224.0 376.051056 112284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122534 PEPMASS=374.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1Cl INCHI=InChI=1S/C17H14ClN3O3S/c1-24-14-7-6-10(8-12(14)18)19-15(22)9-25-17-20-13-5-3-2-4-11(13)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=KXYAWHKWPAZKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122534 SCANS=20099 57.975231 103938.0 57.978329 3628.0 59.018902 2509.0 73.955017 2493.0 78.91893 10212.0 104.286362 3790.0 126.169472 2659.0 126.485207 2270.0 127.34288 2410.0 132.034866 2789.0 140.998047 29238.0 145.04039 60520.0 161.035553 13323.0 163.089417 3199.0 165.993561 53488.0 176.00499 5644.0 176.021942 2529.0 177.012466 170749.0 189.012482 48676.0 190.037872 10295.0 191.028015 71031.0 209.808517 3080.0 209.827362 4856.0 217.007202 39827.0 221.058823 37829.0 249.054779 12034.0 257.587555 3098.0 284.021393 20664.0 285.030914 649995.0 300.054199 594465.0 374.037567 70794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122535 PEPMASS=398.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc(O)c3ccccc3n2)cc1Cl INCHI=InChI=1S/C17H14ClN3O3S/c1-24-14-7-6-10(8-12(14)18)19-15(22)9-25-17-20-13-5-3-2-4-11(13)16(23)21-17/h2-8H,9H2,1H3,(H,19,22)(H,20,21,23) INCHIAUX=KXYAWHKWPAZKPP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122535 SCANS=20100 63.346588 2279.0 66.732658 3694.0 75.560219 2277.0 80.948158 4307.0 82.628159 2627.0 97.968857 2913.0 132.044067 3742.0 133.049835 2501.0 144.080658 3522.0 205.251938 2796.0 217.096527 2656.0 222.314056 2507.0 229.097794 4542.0 240.06134 3007.0 241.003677 53620.0 241.962982 2668.0 257.091431 16139.0 265.669281 2679.0 324.046967 4072.0 397.523773 3921.0 398.032867 1439507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122536 PEPMASS=189.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc2ccccc2[nH]c1=O INCHI=InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14) INCHIAUX=NMOWGWOAPRKWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122536 SCANS=20101 64.802681 1967.0 100.952927 2373.0 104.302406 2150.0 107.207207 2191.0 113.730179 2294.0 117.045807 174515.0 118.030037 4185.0 118.672417 2226.0 144.897583 10501.0 145.040771 998777.0 157.735504 2171.0 160.892136 9707.0 189.030533 166513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122537 PEPMASS=191.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc2ccccc2[nH]c1=O INCHI=InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14) INCHIAUX=NMOWGWOAPRKWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122537 SCANS=20102 55.934731 2571.0 65.038643 3507.0 66.603859 2603.0 72.9375 15736.0 73.950256 3294.0 78.034126 15455.0 81.033813 35745.0 86.374199 2351.0 89.940613 2752.0 90.033943 350590.0 90.947487 4317.0 92.049713 16294.0 92.475067 2377.0 98.975517 2934.0 105.962799 4146.0 107.060623 4507.0 107.263817 2641.0 108.044312 16095.0 111.460793 3517.0 113.963921 22348.0 117.044693 334784.0 118.02903 11383.0 118.649483 4274.0 119.060364 258992.0 121.647873 2814.0 127.960091 2821.0 130.966614 3039.0 131.974564 10305.0 135.055176 89808.0 135.066238 5225.0 136.463013 3841.0 141.958542 3376.0 145.039597 2124760.0 145.467468 4768.0 146.035004 10909.0 146.454971 2760.0 147.055161 629255.0 148.976776 3855.0 149.955078 3922.0 159.969467 4481.0 163.050034 20964.0 191.044952 850746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122538 PEPMASS=213.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1nc2ccccc2[nH]c1=O INCHI=InChI=1S/C9H6N2O3/c12-8-7(9(13)14)10-5-3-1-2-4-6(5)11-8/h1-4H,(H,11,12)(H,13,14) INCHIAUX=NMOWGWOAPRKWIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122538 SCANS=20103 74.801338 1971.0 79.39151 2107.0 88.075783 23215.0 118.647987 2406.0 169.037155 548162.0 213.159302 8301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122539 PEPMASS=279.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[2-(4-methoxyphenyl)acetylamino]carbamoyl}propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NN=C(O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5/c1-20-10-4-2-9(3-5-10)8-12(17)15-14-11(16)6-7-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=MOYSLMHYAMLTOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122539 SCANS=20104 55.018539 9695.0 55.671928 2774.0 57.00885 27338.0 60.563511 2124.0 70.029617 13186.0 71.01371 16466.0 82.436378 3164.0 87.05619 132803.0 87.925537 4827.0 96.009163 4309.0 98.024658 129465.0 99.008667 489900.0 103.920097 11282.0 106.04229 39111.0 108.02153 49342.0 112.760498 2585.0 113.035553 331531.0 115.533386 2437.0 120.711563 3031.0 129.006714 21065.0 131.046051 157750.0 132.021286 30262.0 136.273834 3489.0 138.031784 21973.0 147.045563 3538.0 148.039948 26898.0 150.969894 2450.0 164.05899 5025.0 179.082413 492867.0 212.878387 3471.0 261.087738 50331.0 261.117676 4189.0 279.098022 220519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122540 PEPMASS=281.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[2-(4-methoxyphenyl)acetylamino]carbamoyl}propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NN=C(O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5/c1-20-10-4-2-9(3-5-10)8-12(17)15-14-11(16)6-7-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=MOYSLMHYAMLTOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122540 SCANS=20105 53.03928 2380.0 55.01836 4350.0 55.029652 11864.0 59.024601 4292.0 63.211491 2289.0 71.387894 2317.0 73.028763 15155.0 73.035606 4198.0 73.040024 78422.0 78.046829 5446.0 78.98748 2620.0 83.524406 2576.0 84.960114 2947.0 87.05555 54395.0 91.054413 15364.0 101.023369 33243.0 104.306396 2401.0 106.041199 3245.0 115.050293 362299.0 121.064873 1439235.0 133.05043 4526.0 133.060913 94821.0 133.071899 3907.0 136.075607 13397.0 163.468674 2595.0 164.070038 5444.0 181.097137 566223.0 203.424789 2772.0 204.482086 2624.0 263.101929 24309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122541 PEPMASS=303.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[2-(4-methoxyphenyl)acetylamino]carbamoyl}propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NN=C(O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5/c1-20-10-4-2-9(3-5-10)8-12(17)15-14-11(16)6-7-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=MOYSLMHYAMLTOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122541 SCANS=20106 52.454781 2158.0 73.965729 2181.0 84.959686 4864.0 121.06498 3880.0 123.005257 3394.0 141.014938 2684.0 177.850235 2355.0 185.069687 3617.0 189.052063 5718.0 203.079056 117285.0 214.82132 2343.0 234.965149 2641.0 238.548309 2589.0 285.084808 2506.0 303.094818 1041057.0 310.171722 2286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122542 PEPMASS=559.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[2-(4-methoxyphenyl)acetylamino]carbamoyl}propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(O)=NN=C(O)CCC(=O)O)cc1 INCHI=InChI=1S/C13H16N2O5/c1-20-10-4-2-9(3-5-10)8-12(17)15-14-11(16)6-7-13(18)19/h2-5H,6-8H2,1H3,(H,14,16)(H,15,17)(H,18,19) INCHIAUX=MOYSLMHYAMLTOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122542 SCANS=20107 60.22604 2870.0 60.54594 2372.0 66.023163 2459.0 92.425629 2951.0 98.024521 3928.0 99.008324 19970.0 113.035469 5600.0 134.640991 2392.0 152.723465 2933.0 161.645889 2544.0 176.301163 3127.0 176.343185 2603.0 179.082748 13158.0 226.365067 3273.0 250.093948 2960.0 279.098145 40615.0 325.78653 2749.0 516.782715 2616.0 566.552979 2799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122543 PEPMASS=553.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)(2-pyridylthio)]-N-(4-sulfamo ylphenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2c(C#N)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=N)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C24H22N6O6S2/c1-34-18-8-13(9-19(35-2)22(18)36-3)21-16(10-25)23(27)30-24(17(21)11-26)37-12-20(31)29-14-4-6-15(7-5-14)38(28,32)33/h4-9H,12H2,1-3H3,(H2,27,30)(H,29,31)(H2,28,32,33) INCHIAUX=OLBVCMYKIIQLQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122543 SCANS=20108 52.82024 7834.0 57.975201 85355.0 61.970089 10336.0 63.1805 8459.0 65.01403 20998.0 68.997887 110112.0 76.987808 7841.0 77.961769 6711.0 77.965393 103810.0 78.972977 34684.0 79.980904 48978.0 80.115738 8828.0 85.119087 9832.0 93.960159 40617.0 105.045853 103957.0 109.01165 18961.0 131.679688 7914.0 133.040695 230725.0 136.022522 68111.0 145.040588 47314.0 162.677383 7870.0 171.023575 37700.0 181.027115 11168.0 182.012238 34605.0 182.034882 9253.0 183.019882 18459.0 187.984604 40520.0 194.035385 8689.0 195.981567 10217.0 196.018097 11040.0 197.002457 541826.0 199.984756 15991.0 205.050964 11323.0 207.030838 12909.0 209.022171 160194.0 210.011139 10362.0 220.051086 16647.0 221.060883 18678.0 224.031845 15648.0 224.049744 9466.0 226.045227 10691.0 227.979172 398959.0 228.004105 14464.0 233.046936 45021.0 234.055237 9844.0 235.025711 39097.0 237.0168 12302.0 237.056076 9951.0 239.040558 15876.0 241.018814 37950.0 242.991241 12259.0 243.020859 11364.0 245.046448 55564.0 246.055359 44306.0 247.061935 53145.0 249.041565 230407.0 250.025528 12335.0 251.038834 47662.0 251.059387 40194.0 252.046432 138710.0 254.029648 42240.0 255.01004 109103.0 261.042114 58371.0 262.073792 50855.0 263.021057 98748.0 263.057281 140765.0 263.082397 22981.0 264.036163 11205.0 264.065338 42265.0 265.018738 27323.0 265.051178 10953.0 266.028564 230454.0 266.068054 256052.0 266.998749 20534.0 267.054871 184872.0 268.005524 300982.0 269.026794 35164.0 270.034088 480056.0 273.041046 42472.0 275.059082 35897.0 277.03656 423933.0 278.043701 221129.0 279.029999 386299.0 280.009247 14915.0 280.042755 299973.0 280.082703 57367.0 281.015198 16763.0 281.066467 43079.0 282.021088 207809.0 283.029572 1784834.0 284.049896 184546.0 290.068726 56739.0 291.052704 241427.0 292.059937 178223.0 293.012848 24352.0 293.069519 448266.0 294.027222 91196.0 294.064056 438480.0 295.030457 297788.0 296.042419 14922.0 297.00943 96630.0 297.044983 814678.0 298.028961 1259614.0 306.063995 42559.0 307.029541 536765.0 307.083405 395773.0 308.078186 169250.0 309.007446 55684.0 309.054626 66090.0 309.093842 36218.0 310.014526 62329.0 310.071503 31664.0 311.024414 2998746.0 312.045532 337826.0 312.085815 16448.0 313.052643 296811.0 314.093079 42920.0 315.07605 383446.0 319.028717 9586.0 320.040588 10201.0 321.045563 72148.0 323.026154 71112.0 323.067566 8258.0 324.035156 91432.0 324.110107 2867338.0 325.040192 1895638.0 325.092743 280448.0 326.047546 409705.0 328.075775 491396.0 328.119751 13799.0 334.05835 33820.0 337.041199 19892.0 338.104736 32440.0 339.055481 216397.0 340.066193 19918.0 341.071045 1136094.0 342.098389 33438.0 351.021484 20240.0 354.124786 122413.0 355.086945 4228578.0 356.103821 136669.0 363.066101 13098.0 364.107361 65560.0 370.094757 14696.0 377.044312 177736.0 378.028778 399843.0 379.041168 112801.0 381.066101 1719696.0 384.110687 13190.0 389.081696 42451.0 390.088715 15884.0 391.062561 45659.0 404.067413 33494.0 405.034485 24844.0 405.084747 12107.0 406.048706 260747.0 410.039337 11988.0 417.078247 285634.0 418.084778 127075.0 419.055908 43603.0 420.064423 111182.0 421.072266 1865214.0 433.072906 106873.0 435.095276 170073.0 445.072632 433896.0 447.090363 17612.0 449.067261 1156886.0 463.083252 428023.0 464.091034 15461.0 479.114227 6437465.0 553.097168 2210980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122544 PEPMASS=555.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)(2-pyridylthio)]-N-(4-sulfamo ylphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2c(C#N)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=N)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C24H22N6O6S2/c1-34-18-8-13(9-19(35-2)22(18)36-3)21-16(10-25)23(27)30-24(17(21)11-26)37-12-20(31)29-14-4-6-15(7-5-14)38(28,32)33/h4-9H,12H2,1-3H3,(H2,27,30)(H,29,31)(H2,28,32,33) INCHIAUX=OLBVCMYKIIQLQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122544 SCANS=20109 51.051331 3947.0 65.038643 16924.0 68.049492 15908.0 80.049507 4270.0 82.373306 3756.0 88.473824 3488.0 92.049828 23752.0 104.450531 3468.0 106.064812 3634.0 108.044403 55518.0 110.059891 7093.0 110.381554 3115.0 112.737373 3080.0 120.043877 6518.0 126.452988 4079.0 140.016495 6718.0 155.998108 5899.0 156.011353 120341.0 173.03746 7531.0 185.39502 5143.0 198.723282 3563.0 211.12648 3497.0 219.066284 16577.0 221.081345 3923.0 223.073074 3862.0 224.08136 19316.0 234.065796 7889.0 235.059967 5646.0 236.026962 6845.0 237.011627 6027.0 237.076584 6867.0 238.041428 5591.0 247.061981 7143.0 248.06929 27755.0 249.075684 34194.0 250.085083 21008.0 251.035797 24071.0 251.063248 4227.0 252.020599 11292.0 252.046341 18576.0 253.028778 12570.0 253.054138 27756.0 254.038025 83458.0 261.076965 31807.0 262.085632 6331.0 263.037354 6739.0 263.091736 27160.0 264.020905 6970.0 264.065704 5537.0 265.026947 14313.0 265.049408 28644.0 266.025909 19339.0 266.060181 11995.0 267.034912 32745.0 267.069855 15643.0 268.014862 6769.0 268.043457 5407.0 269.049774 36490.0 270.032379 5434.0 276.063934 15083.0 277.071533 16725.0 278.028473 14271.0 278.0802 4336.0 279.032593 113527.0 279.08786 13273.0 280.041656 201035.0 280.848053 3604.0 281.04895 149840.0 282.031372 112961.0 282.072266 17652.0 282.59079 3353.0 283.031647 6911.0 283.037506 7101.0 283.06424 29415.0 284.032135 15797.0 289.073547 6752.0 291.03241 16319.0 291.08783 33999.0 292.011841 4336.0 292.044189 6296.0 292.09549 4080.0 293.04895 164910.0 294.020508 16732.0 294.056854 58445.0 295.028625 45709.0 295.064667 115704.0 296.009033 16174.0 296.043213 29703.0 296.069061 5011.0 297.043335 178775.0 298.024628 7203.0 298.062347 13522.0 299.022766 6611.0 304.042419 6834.0 307.029663 33957.0 307.081726 11470.0 308.036041 112355.0 309.04364 474533.0 310.014374 5027.0 310.052124 30786.0 311.02417 18891.0 311.059875 151823.0 312.069427 7040.0 313.040588 8058.0 314.047729 4592.0 319.025909 4156.0 321.043823 53922.0 322.052246 25137.0 323.024384 32910.0 323.059326 837674.0 324.067078 352845.0 325.037933 248663.0 325.074738 23366.0 326.059174 88065.0 327.053894 31340.0 328.062714 18757.0 337.037323 5617.0 339.055389 230270.0 340.062195 61386.0 341.032715 11650.0 341.071381 64090.0 353.07193 5173.0 355.039246 6030.0 355.085724 156621.0 356.058014 5388.0 357.063354 8181.0 357.106049 5024.0 368.057892 18398.0 369.068878 14790.0 370.076569 6675.0 371.058624 4526.0 381.06308 8412.0 382.071686 4974.0 383.080322 2143206.0 384.090149 23739.0 388.08905 4286.0 399.080139 31603.0 400.082367 3901.0 416.084625 4317.0 446.128723 8129.0 448.960083 3815.0 474.124481 66090.0 538.085327 27136.0 543.266968 3837.0 555.111267 379340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122545 PEPMASS=577.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)(2-pyridylthio)]-N-(4-sulfamo ylphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2c(C#N)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=N)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C24H22N6O6S2/c1-34-18-8-13(9-19(35-2)22(18)36-3)21-16(10-25)23(27)30-24(17(21)11-26)37-12-20(31)29-14-4-6-15(7-5-14)38(28,32)33/h4-9H,12H2,1-3H3,(H2,27,30)(H,29,31)(H2,28,32,33) INCHIAUX=OLBVCMYKIIQLQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122545 SCANS=20110 66.741241 2861.0 82.394493 3214.0 105.933571 3126.0 526.309753 2934.0 577.093323 984965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122546 PEPMASS=1107.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)(2-pyridylthio)]-N-(4-sulfamo ylphenyl)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2c(C#N)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)[nH]c(=N)c2C#N)cc(OC)c1OC INCHI=InChI=1S/C24H22N6O6S2/c1-34-18-8-13(9-19(35-2)22(18)36-3)21-16(10-25)23(27)30-24(17(21)11-26)37-12-20(31)29-14-4-6-15(7-5-14)38(28,32)33/h4-9H,12H2,1-3H3,(H2,27,30)(H,29,31)(H2,28,32,33) INCHIAUX=OLBVCMYKIIQLQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122546 SCANS=20111 92.380814 5970.0 101.148369 5095.0 105.045647 8299.0 118.659554 8186.0 125.747498 5686.0 133.04071 24230.0 136.022308 10815.0 136.217575 7072.0 137.047943 6040.0 157.982941 7872.0 197.002533 63050.0 209.023102 24894.0 227.017578 6290.0 227.979645 36977.0 228.653687 6083.0 235.026123 6490.0 247.062592 7105.0 249.041092 28929.0 252.043365 24171.0 255.011185 8926.0 263.020569 12763.0 263.056824 20496.0 266.029022 28634.0 266.068115 38837.0 267.048828 29663.0 268.006622 34373.0 270.033813 68630.0 277.036591 70750.0 278.044464 36657.0 279.034698 52065.0 279.058899 7824.0 280.04248 53595.0 280.08078 11216.0 282.02301 29509.0 283.02948 246884.0 284.0495 25128.0 291.052246 50706.0 292.060944 52833.0 293.069519 132532.0 294.029175 14841.0 294.062775 93708.0 295.029907 44317.0 297.010498 13673.0 297.045074 134234.0 298.028717 257206.0 307.029449 90079.0 307.083832 100099.0 308.07959 38775.0 309.057404 9674.0 309.094696 7954.0 311.024384 561852.0 311.055298 20427.0 312.045593 59660.0 313.052643 81778.0 314.093781 6147.0 315.075775 76967.0 321.047211 10774.0 323.024811 20411.0 324.039459 7293.0 324.109985 271606.0 325.040009 375189.0 325.090668 24859.0 326.048187 105404.0 328.075531 98091.0 334.057617 8657.0 339.054901 43492.0 340.063934 9669.0 341.070984 162761.0 342.099182 9757.0 354.123413 35095.0 355.087036 410036.0 356.10437 29667.0 377.046967 36841.0 378.028442 90643.0 379.037384 27368.0 381.065857 187563.0 389.082703 8295.0 404.068848 9701.0 405.07901 7116.0 406.049622 65336.0 417.078766 76892.0 418.085907 44480.0 420.064514 36244.0 421.072327 565987.0 433.070221 39872.0 435.093079 75221.0 445.071899 140273.0 449.0672 527196.0 463.082825 238029.0 464.092865 8148.0 469.852173 5946.0 479.114044 715102.0 553.097107 2271348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122547 PEPMASS=400.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(2-methylphenyl)butane-1,4-d iamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(O)=Nc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C21H25N3O5/c1-14-7-5-6-8-16(14)23-19(25)9-10-20(26)24-22-13-15-11-17(27-2)21(29-4)18(12-15)28-3/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)/b22-13+ INCHIAUX=KLNBUJAOWZOWBL-LPYMAVHISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122547 SCANS=20112 53.039101 61016.0 54.912571 2901.0 55.018391 60647.0 55.054588 3611.0 56.451542 2805.0 57.034409 3000.0 65.03904 31728.0 66.046654 13849.0 66.742897 4395.0 67.054626 15846.0 68.026047 3097.0 68.997513 5292.0 69.033821 5782.0 70.720207 2954.0 71.024323 3046.0 71.049477 4706.0 72.044777 53902.0 73.953163 4104.0 75.04425 6547.0 78.046883 4535.0 79.054527 158236.0 81.033768 101893.0 81.070236 78627.0 83.049217 6495.0 85.028618 7276.0 91.054459 53539.0 92.025848 3826.0 92.376907 3532.0 93.033524 4611.0 94.041489 20832.0 95.04908 34725.0 96.05703 71418.0 97.039337 4382.0 100.039368 134236.0 100.046944 5302.0 101.168808 2780.0 104.04969 3987.0 104.285149 4051.0 105.033546 3352.0 106.040421 3403.0 106.065147 59699.0 107.012306 3300.0 107.049057 12750.0 107.073242 4492.0 108.057121 24424.0 108.080757 94614.0 109.028343 18648.0 109.064812 120795.0 109.71788 3071.0 111.043266 3550.0 111.080467 23975.0 113.023216 23272.0 113.05941 17614.0 117.069992 3879.0 120.044731 5702.0 120.080856 14023.0 121.028152 18724.0 122.036217 85541.0 122.059898 3991.0 123.043709 5039.0 124.051918 149555.0 125.034363 20226.0 125.060089 4265.0 127.039398 3701.0 127.861671 3439.0 128.046494 36015.0 130.064713 4228.0 130.150314 3545.0 134.060028 146317.0 134.096344 24556.0 135.044067 6495.0 136.038406 3353.0 137.023575 40625.0 138.067459 5296.0 139.038788 2839.0 139.075378 202664.0 139.087479 7516.0 141.018326 31551.0 143.070084 6723.0 144.080704 34294.0 147.055298 3646.0 148.039291 43388.0 150.055176 12304.0 151.038849 40762.0 152.046814 311786.0 154.062485 55875.0 156.041611 70315.0 161.047501 13843.0 162.055054 4922.0 162.091309 140476.0 163.049286 4267.0 163.062622 5559.0 164.034149 30445.0 164.070236 2879.0 165.053558 5038.0 166.048981 6279.0 166.063095 4651.0 167.070007 30010.0 169.085587 25249.0 170.056549 5100.0 170.479904 3093.0 178.049805 17130.0 179.057724 38388.0 180.065506 19997.0 180.088196 3807.0 181.086288 4572.0 184.037186 5110.0 185.081146 25540.0 189.101471 5054.0 190.086105 485496.0 190.590897 2827.0 194.081146 195846.0 195.090775 3052.0 211.107559 303860.0 233.081314 5069.0 261.076324 4306.0 265.115173 3467.0 293.112885 1222125.0 382.171692 3297.0 400.185455 3655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122548 PEPMASS=398.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(2-methylphenyl)butane-1,4-d iamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(O)=Nc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C21H25N3O5/c1-14-7-5-6-8-16(14)23-19(25)9-10-20(26)24-22-13-15-11-17(27-2)21(29-4)18(12-15)28-3/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)/b22-13+ INCHIAUX=KLNBUJAOWZOWBL-LPYMAVHISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122548 SCANS=20113 52.71217 2763.0 78.973503 2381.0 98.025093 10517.0 106.066277 63794.0 119.02523 23060.0 120.009247 2548.0 136.016663 51771.0 147.020096 96260.0 148.004349 3201.0 148.028259 27033.0 149.035812 43977.0 151.003937 3355.0 151.039902 2859.0 158.060867 2844.0 160.076996 119640.0 163.014725 3208.0 163.029037 3834.0 164.022934 81976.0 164.037384 4350.0 178.038223 44276.0 178.051727 2797.0 179.046371 214836.0 188.071823 210332.0 192.698944 2705.0 193.06221 60260.0 194.069763 260115.0 209.093338 184580.0 211.216019 3920.0 253.083984 4868.0 291.100464 21512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122549 PEPMASS=422.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(2-methylphenyl)butane-1,4-d iamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(O)=Nc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C21H25N3O5/c1-14-7-5-6-8-16(14)23-19(25)9-10-20(26)24-22-13-15-11-17(27-2)21(29-4)18(12-15)28-3/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)/b22-13+ INCHIAUX=KLNBUJAOWZOWBL-LPYMAVHISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122549 SCANS=20114 58.572559 2484.0 60.701569 3140.0 73.953377 2701.0 112.282303 2432.0 121.309448 2838.0 154.035248 2875.0 159.583817 2720.0 188.187424 2534.0 212.068954 10652.0 233.089569 15401.0 258.966644 2641.0 315.095184 17921.0 329.473999 2672.0 334.906555 2806.0 404.158539 11471.0 407.145172 4777.0 422.168152 2303202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122550 PEPMASS=444.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N'-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]-N-(2-methylphenyl)butane-1,4-d iamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCC(O)=Nc2ccccc2C)cc(OC)c1OC INCHI=InChI=1S/C21H25N3O5/c1-14-7-5-6-8-16(14)23-19(25)9-10-20(26)24-22-13-15-11-17(27-2)21(29-4)18(12-15)28-3/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)/b22-13+ INCHIAUX=KLNBUJAOWZOWBL-LPYMAVHISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122550 SCANS=20115 73.964561 2195.0 76.153122 2218.0 92.393913 2563.0 106.034233 2437.0 106.066277 10171.0 115.717499 2502.0 117.964783 2442.0 128.933228 2485.0 136.017059 2917.0 147.020996 4266.0 149.035522 3661.0 160.077057 16204.0 164.022751 5771.0 178.038895 3559.0 179.046448 30575.0 188.071716 43413.0 193.062698 10132.0 194.069443 37138.0 208.456238 3654.0 208.475784 5087.0 209.093628 38799.0 230.156921 2728.0 389.405945 2588.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122551 PEPMASS=274.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dioxo(1,3-dihydropyrimidin-5-yl))-2-phenoxypropanamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Oc1ccccc1)C(O)=Nc1cnc(O)nc1O INCHI=InChI=1S/C13H13N3O4/c1-8(20-9-5-3-2-4-6-9)11(17)15-10-7-14-13(19)16-12(10)18/h2-8H,1H3,(H,15,17)(H2,14,16,18,19) INCHIAUX=AFEAPUSOAJZVMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122551 SCANS=20116 58.856979 2051.0 64.577538 2297.0 82.016937 2883.0 93.034569 101815.0 93.045639 9626.0 110.024689 9759.0 118.690117 2461.0 123.505203 2158.0 125.023033 38817.0 128.44046 2440.0 136.015594 2953.0 137.035812 96703.0 180.041351 13293.0 188.053543 2056.0 274.08371 147453.0 276.744293 2219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122552 PEPMASS=276.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dioxo(1,3-dihydropyrimidin-5-yl))-2-phenoxypropanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Oc1ccccc1)C(O)=Nc1cnc(O)nc1O INCHI=InChI=1S/C13H13N3O4/c1-8(20-9-5-3-2-4-6-9)11(17)15-10-7-14-13(19)16-12(10)18/h2-8H,1H3,(H,15,17)(H2,14,16,18,19) INCHIAUX=AFEAPUSOAJZVMS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122552 SCANS=20117 50.015732 5659.0 50.368141 2616.0 51.023399 25587.0 53.03912 167642.0 53.042 5762.0 55.018379 35132.0 55.029598 45395.0 55.032249 3106.0 56.049931 24922.0 56.96534 10505.0 57.045422 2719.0 58.960999 16347.0 59.860729 2684.0 66.761429 2570.0 68.050049 6585.0 72.937447 12714.0 73.039963 42523.0 74.024063 34390.0 77.038643 28310.0 79.054779 5243.0 81.03376 33470.0 81.044861 3862.0 82.040466 3105.0 83.0243 195400.0 83.060669 270764.0 84.044662 11468.0 84.96019 3153.0 90.948357 3003.0 91.054443 192010.0 93.070084 763542.0 95.049271 150902.0 95.056053 5343.0 96.044579 3694.0 99.05571 4097.0 103.054314 128611.0 105.044724 33715.0 105.069603 3192.0 109.039467 12085.0 110.035027 4786.0 111.020447 3451.0 111.055328 101839.0 111.373161 2885.0 117.997307 4100.0 121.06485 2442673.0 126.029694 14743.0 126.066177 3575.0 127.037666 26699.0 128.045471 2097271.0 129.029449 11808.0 131.049194 100273.0 131.059799 5157.0 133.064713 11369.0 136.051849 3263.0 137.033951 3021.0 138.03038 21448.0 139.050232 55161.0 140.057571 3130.0 149.060089 4063.0 151.735565 2819.0 154.061081 846541.0 164.044861 29485.0 165.05246 6217.0 180.888565 22266.0 182.055908 66404.0 197.890198 27072.0 208.882553 23345.0 215.90184 13550.0 216.065384 3370.0 226.893784 34366.0 249.337646 2976.0 252.872437 42065.0 258.087189 30556.0 270.88208 3222.0 275.890045 10031.0 276.097534 134555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122553 PEPMASS=362.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluoro-4-methylphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3ccc(C)c(F)c3)n(C)c2n1 INCHI=InChI=1S/C16H16FN5O2S/c1-8-4-5-10(6-11(8)17)20-12(23)7-25-16-21-13-14(22(16)3)18-9(2)19-15(13)24/h4-6H,7H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=OVXMMWNUDZBRMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122553 SCANS=20118 67.029533 3669.0 75.924454 3445.0 76.079086 3011.0 84.985672 80339.0 91.054459 6073.0 92.368507 3434.0 106.040031 4347.0 107.023827 3763.0 108.05526 3722.0 109.044777 14040.0 111.060341 29656.0 117.20536 2949.0 118.06546 4220.0 121.044983 3842.0 123.059937 6028.0 124.050003 14441.0 125.016693 3151.0 126.011726 24478.0 134.035461 3280.0 136.056351 3865.0 138.071243 169357.0 147.066528 5349.0 149.023331 35550.0 149.063538 22634.0 150.011703 4640.0 150.996384 12634.0 151.061279 60672.0 152.028366 4049.0 154.006836 313049.0 163.06131 71927.0 164.050949 18472.0 164.069351 81103.0 165.077148 169663.0 165.089417 2669.0 166.043198 26551.0 166.064514 4373.0 167.039322 6656.0 168.022644 82824.0 172.017792 5359.0 175.060791 6093.0 176.069214 62717.0 177.022507 6834.0 177.076904 52988.0 186.033279 14503.0 191.038376 26817.0 195.033401 1940384.0 196.020782 4695.0 196.04126 32337.0 197.048721 6564.0 209.048965 1321737.0 210.032364 7482.0 237.043732 2584592.0 250.074738 6278.0 304.038818 4156.0 338.908356 5055.0 344.094086 3722.0 362.107513 81799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122554 PEPMASS=360.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluoro-4-methylphenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3ccc(C)c(F)c3)n(C)c2n1 INCHI=InChI=1S/C16H16FN5O2S/c1-8-4-5-10(6-11(8)17)20-12(23)7-25-16-21-13-14(22(16)3)18-9(2)19-15(13)24/h4-6H,7H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=OVXMMWNUDZBRMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122554 SCANS=20119 57.975269 130303.0 65.013924 20028.0 65.998123 24887.0 79.030006 98222.0 86.775978 3316.0 92.379173 3872.0 93.045776 3376.0 106.040619 16221.0 107.061172 6237.0 111.00238 20960.0 114.650688 3145.0 118.040466 5110.0 120.056427 38588.0 122.035912 10138.0 123.973297 4519.0 124.056259 20074.0 129.092667 3305.0 134.845825 3545.0 136.051514 4727.0 137.005371 3355.0 138.984268 2936.0 145.82402 3133.0 148.038834 83488.0 149.050415 11566.0 152.015472 6053.0 152.028641 127400.0 154.007568 4407.0 161.046799 65096.0 162.035904 81996.0 163.044662 33898.0 163.062439 556626.0 164.028366 22310.0 166.007416 11803.0 166.044296 97566.0 168.0289 13259.0 174.054047 3955.0 176.017532 65661.0 176.069382 3964.0 179.002655 5166.0 179.056946 20254.0 180.009964 10652.0 181.860107 3042.0 192.011642 5058.0 193.018784 372088.0 194.026688 1565062.0 195.034439 748321.0 196.023499 200045.0 207.034653 62228.0 209.050064 234060.0 209.072922 7157.0 210.944046 3346.0 229.45076 3375.0 235.029312 93029.0 238.543823 3020.0 243.104492 17692.0 253.911957 3622.0 270.080078 6302.0 271.08609 23939.0 276.437042 3569.0 286.110931 227739.0 291.881836 3430.0 302.086731 7083.0 317.087555 15782.0 318.941895 3452.0 360.093964 739742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122555 PEPMASS=384.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,9-dimethyl-6-oxohydropurin-8-ylthio)-N-(3-fluoro-4-methylphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCC(O)=Nc3ccc(C)c(F)c3)n(C)c2n1 INCHI=InChI=1S/C16H16FN5O2S/c1-8-4-5-10(6-11(8)17)20-12(23)7-25-16-21-13-14(22(16)3)18-9(2)19-15(13)24/h4-6H,7H2,1-3H3,(H,20,23)(H,18,19,24) INCHIAUX=OVXMMWNUDZBRMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122555 SCANS=20120 51.723469 2502.0 54.25016 2615.0 64.392189 2531.0 80.782631 2418.0 187.059555 4827.0 218.022995 142069.0 221.172424 2896.0 227.054672 5459.0 259.025909 10264.0 266.164398 3111.0 343.047485 5102.0 384.089691 3411016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122556 PEPMASS=426.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(13-10(20)4-3-5-11(13)21)17-16(28-18(15)22)12(24)6-9(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FQACVCUXLWECJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122556 SCANS=20121 55.018269 33252.0 61.568138 3268.0 67.014198 5539.0 67.018188 130499.0 67.135582 3006.0 68.025681 4032.0 68.997307 3805.0 73.939934 3619.0 82.387413 3602.0 83.012718 17355.0 95.012833 31105.0 97.028107 6912.0 101.023048 18558.0 110.405212 3315.0 113.023193 6103.0 116.062233 3957.0 124.015411 17160.0 125.022743 6246.0 128.061874 18075.0 130.064774 33164.0 144.05722 5392.0 152.060577 4112.0 154.989563 5145.0 156.058075 3332.0 158.975861 7281.0 165.009918 52540.0 165.054428 21578.0 166.98938 25021.0 170.976196 38667.0 171.043976 4056.0 172.955307 23043.0 175.017426 4989.0 176.039078 7782.0 178.98996 6917.0 179.025543 17363.0 181.003891 7115.0 181.96965 3785.0 182.976105 75518.0 186.022552 15666.0 189.009201 5097.0 190.003326 5138.0 191.02562 14871.0 192.028534 6284.0 193.004913 86046.0 195.9711 14035.0 196.956406 4050.0 196.992218 5224.0 197.986237 26375.0 198.970642 16650.0 200.025543 7483.0 201.012726 3447.0 201.033508 13579.0 205.004761 22413.0 205.999466 24779.0 207.020325 203945.0 207.971298 35906.0 208.991669 18816.0 209.963226 16624.0 213.981903 23176.0 215.362976 4128.0 218.011917 32231.0 219.021866 11180.0 220.015762 29293.0 223.965378 4250.0 224.986572 6581.0 226.965134 4075.0 228.020401 14428.0 229.029709 11813.0 229.049347 198633.0 230.000244 4924.0 230.056656 21467.0 231.020294 16512.0 234.008652 7765.0 235.015152 426642.0 237.981171 5664.0 238.033875 23161.0 238.964294 5567.0 239.009598 3717.0 245.024002 5695.0 246.031891 8373.0 247.015244 83352.0 248.033478 29800.0 248.98642 12487.0 252.98085 14607.0 253.989716 28798.0 256.015656 150297.0 257.023163 16596.0 258.031769 8459.0 262.002289 3666.0 263.009979 3470019.0 264.018066 615913.0 264.04248 11201.0 264.980377 4963.0 264.990082 5205.0 265.02533 133371.0 265.977356 5619.0 266.013702 4934.0 266.996185 33362.0 269.020203 4739.0 271.974274 41677.0 274.025665 119481.0 275.009735 16334.0 277.035919 25680.0 278.044647 17206.0 284.010651 14555.0 285.017242 22888.0 286.026703 42024.0 289.9841 76118.0 291.992279 32992.0 294.007294 13026.0 294.039368 26349.0 294.991699 103994.0 295.046722 14424.0 296.115814 3954.0 298.985901 43515.0 299.995178 36441.0 302.02063 1033422.0 307.986694 6578.0 310.985687 14104.0 312.006409 5623.0 312.048096 7162.0 313.015625 4492.0 319.987793 19575.0 322.003937 24746.0 322.985962 7808.0 330.015442 231076.0 331.023773 13782.0 335.981476 263219.0 336.989685 33125.0 337.996307 28052.0 338.981079 89218.0 340.01297 151615.0 347.982147 5498.0 364.984161 114747.0 365.992157 1716023.0 366.974823 34113.0 381.028229 19972.0 382.994843 511354.0 384.002502 330816.0 384.983856 5560.0 405.116455 4346.0 409.024567 6380.0 426.049316 1444961.0 445.914612 3705.0 451.337555 3471.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122557 PEPMASS=448.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(13-10(20)4-3-5-11(13)21)17-16(28-18(15)22)12(24)6-9(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FQACVCUXLWECJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122557 SCANS=20122 62.961609 3271.0 73.943703 3231.0 74.336571 2418.0 75.797592 2240.0 78.637451 2256.0 82.385674 2239.0 126.305397 3090.0 161.028412 2283.0 165.054245 5727.0 170.281708 2682.0 263.010345 9859.0 320.967133 3120.0 387.974121 248254.0 405.984192 15873.0 448.031586 234587.0 466.045044 5404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122558 PEPMASS=442.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C23H20F3N3O3/c24-23(25,26)15-6-5-7-16(12-15)27-20(30)14-29-19-9-2-1-8-17(19)18(13-21(29)31)22(32)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,27,30) INCHIAUX=ZTVLXBNSRWGFMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122558 SCANS=20123 53.469818 2372.0 56.161491 2740.0 60.551048 2928.0 66.758423 2942.0 116.050453 12790.0 120.025543 4164.0 128.050613 796424.0 130.066788 5262.0 131.038116 6940.0 137.803421 3039.0 142.06633 51997.0 144.045471 103993.0 146.061157 85705.0 156.045624 148666.0 157.053314 264235.0 158.024765 17712.0 158.061478 12027.0 160.037994 500435.0 167.0616 25944.0 169.077438 36888.0 172.040512 187207.0 172.057373 6784.0 173.026062 3577.0 174.055923 52420.0 176.035355 20177.0 181.07724 4861.0 183.032425 7302.0 183.092957 53839.0 184.040375 709129.0 185.048019 32388.0 185.065369 2911.0 195.056549 13708.0 195.093155 12977.0 197.107101 11082.0 200.03685 4142.0 202.05011 4861.0 209.108734 4400.0 211.124344 26944.0 212.03627 11705.0 212.107941 11704.0 213.103409 82458.0 223.087341 44696.0 225.103958 7152.0 226.087036 5306.0 227.119019 65389.0 229.099319 13038.0 241.098251 662606.0 255.113846 138463.0 257.09314 90524.0 281.093109 192238.0 299.10321 3310.0 442.138489 2142472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122559 PEPMASS=444.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C23H20F3N3O3/c24-23(25,26)15-6-5-7-16(12-15)27-20(30)14-29-19-9-2-1-8-17(19)18(13-21(29)31)22(32)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,27,30) INCHIAUX=ZTVLXBNSRWGFMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122559 SCANS=20124 50.478149 2619.0 51.084641 2576.0 53.213509 2588.0 55.05476 84265.0 55.55204 2880.0 56.013809 4857.0 56.049969 6878.0 63.02816 2707.0 65.252197 2882.0 68.050163 3438.0 70.065559 66160.0 72.081009 3862.0 73.946587 3192.0 82.065422 12934.0 84.081108 437635.0 96.044594 21807.0 98.060204 713347.0 104.277344 4035.0 117.481033 3402.0 126.999092 3403.0 128.049591 71576.0 128.059525 4949.0 130.065247 86859.0 132.044174 3405.0 133.052338 24224.0 144.08075 6142.0 146.060059 23387.0 156.044632 53766.0 156.081146 17737.0 157.051651 4626.0 158.06015 168646.0 160.07576 16982.0 168.081207 7585.0 169.075912 91687.0 174.054947 6153.0 182.082733 4710.0 182.098633 4265.0 183.092239 18433.0 184.111984 5422.0 185.071198 29140.0 186.055115 304222.0 188.071747 4115.0 194.096786 14889.0 195.090622 3410.0 196.099579 13629.0 199.049515 3889.0 199.123428 24474.0 210.353271 4437.0 211.123291 87476.0 212.093033 5778.0 213.065994 40678.0 221.047379 3917.0 227.117981 56028.0 239.05864 6367.0 243.112839 650411.0 255.112701 778020.0 283.107697 1806146.0 296.13916 36901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122560 PEPMASS=466.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C23H20F3N3O3/c24-23(25,26)15-6-5-7-16(12-15)27-20(30)14-29-19-9-2-1-8-17(19)18(13-21(29)31)22(32)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,27,30) INCHIAUX=ZTVLXBNSRWGFMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122560 SCANS=20125 72.810478 3541.0 102.890213 3090.0 104.285988 4286.0 142.045593 4149.0 182.168243 3198.0 196.753876 3258.0 224.037643 2901.0 316.380005 2685.0 391.953766 3348.0 417.452423 3994.0 466.13504 3064550.0 484.14624 4560.0 507.165466 10233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122561 PEPMASS=488.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C23H20F3N3O3/c24-23(25,26)15-6-5-7-16(12-15)27-20(30)14-29-19-9-2-1-8-17(19)18(13-21(29)31)22(32)28-10-3-4-11-28/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,27,30) INCHIAUX=ZTVLXBNSRWGFMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122561 SCANS=20126 50.44709 2374.0 73.963837 3127.0 77.010719 2509.0 82.409798 2704.0 86.526901 2436.0 92.390633 3565.0 128.050583 5420.0 149.392853 2577.0 157.053726 2638.0 157.993546 2761.0 160.038788 3957.0 177.662308 2353.0 180.842682 2811.0 184.040497 9758.0 210.047195 2419.0 241.098175 4648.0 309.899231 2810.0 442.139557 33124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122562 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-7-9-15(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-16-6-4-3-5-14(16)2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=UXUBRDYYFLTCOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122562 SCANS=20127 51.83942 3293.0 58.136261 4022.0 80.72184 3114.0 84.959747 3560.0 91.054626 3563.0 104.272453 5130.0 105.070084 3929.0 106.308884 3331.0 115.835991 3363.0 118.064903 23865.0 120.080643 23889.0 130.064987 64942.0 131.072968 17471.0 135.025772 5623.0 136.190933 3288.0 145.076172 23105.0 146.06015 8323.0 148.075485 13013.0 150.037308 21037.0 156.067154 4606.0 157.076141 24154.0 158.059952 26906.0 158.083954 6565.0 159.067596 15864.0 160.075577 4531.0 162.037064 268129.0 162.052795 8632.0 163.04451 3916.0 164.053009 35021.0 169.075623 16110.0 172.086639 75833.0 174.002228 3927.0 174.037827 14525.0 175.031891 37311.0 184.086761 30381.0 185.071579 4797.0 185.094391 21179.0 186.079453 4712.0 189.047958 244023.0 190.031845 309203.0 193.042862 127086.0 193.061264 6077.0 198.06543 29280.0 199.031372 4620.0 202.043106 68807.0 207.058731 5524.0 209.082092 4368.0 211.074051 21564.0 212.08165 955280.0 213.089478 104090.0 216.058838 191886.0 217.042374 19803.0 228.058304 7711.0 230.037994 512736.0 237.077164 29998.0 238.08461 100577.0 239.092224 15243.0 244.053589 3003963.0 246.069962 4843.0 253.053543 36083.0 256.040436 14423.0 257.048706 246719.0 262.064331 95529.0 270.055664 3813.0 271.064362 1800018.0 272.045441 4835.0 299.059265 3936402.0 301.696899 3284.0 364.471375 4683.0 388.121429 15108.0 406.132782 66114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122563 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-7-9-15(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-16-6-4-3-5-14(16)2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=UXUBRDYYFLTCOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122563 SCANS=20128 51.494511 2602.0 57.97525 118039.0 65.01416 182084.0 65.998207 96492.0 66.982933 3332.0 68.013802 14880.0 73.946991 2832.0 75.243782 2660.0 92.02533 107315.0 92.031487 5238.0 92.376251 2804.0 93.009377 12525.0 95.979134 3367.0 96.986488 5325.0 99.986412 3124.0 104.280342 4376.0 124.175484 2977.0 131.061325 13141.0 135.031067 6383.0 145.053406 11968.0 150.038162 5101.0 155.061508 1083856.0 156.056641 19065.0 178.033157 129032.0 182.072266 59683.0 187.033188 49247.0 197.059433 68276.0 198.067566 29167.0 212.069672 3320.0 214.044388 11802.0 223.061966 4533.0 225.078201 889187.0 228.023117 25332.0 230.038376 5722.0 236.070038 19744.0 237.078918 3622.0 241.073608 33122.0 255.034637 261275.0 256.04245 367310.0 257.050171 271082.0 269.049957 28838.0 271.065186 58839.0 280.49527 2906.0 297.045044 60968.0 330.13559 53415.0 361.113861 3233.0 404.1185 429804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122564 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-7-9-15(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-16-6-4-3-5-14(16)2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=UXUBRDYYFLTCOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122564 SCANS=20129 63.617649 3308.0 70.596916 3209.0 83.235191 3224.0 103.098969 3442.0 118.043457 2820.0 131.805862 3331.0 147.475815 3401.0 197.592911 3121.0 202.028961 4803.0 249.073608 23085.0 279.03067 290267.0 280.038483 77216.0 289.068817 7151.0 293.046753 4362.0 321.041077 32995.0 425.820099 10143.0 428.114655 7068625.0 430.421936 7632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122565 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monocrotaline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12?,15-,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-YYSJHYLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122565 SCANS=20130 53.03912 10743.0 56.04995 16882.0 57.034012 82806.0 59.049721 14768.0 65.039146 23862.0 66.046967 14666.0 67.042061 869210.0 67.054604 170429.0 68.049828 526550.0 69.057579 90250.0 69.070557 12923.0 70.06546 13178.0 71.049744 15617.0 76.577599 10312.0 79.054466 221683.0 80.049744 677634.0 81.057617 94951.0 81.070007 84011.0 82.065353 257692.0 84.044601 44096.0 85.052261 47833.0 86.060143 76359.0 87.044357 58086.0 91.054314 233283.0 92.049561 20200.0 92.062027 119888.0 93.057503 284694.0 93.069946 389000.0 93.468063 10819.0 94.065224 2495289.0 94.077461 74570.0 95.049339 47273.0 95.073013 1643144.0 96.044678 57598.0 96.080833 426416.0 97.064873 44022.0 99.043983 106882.0 99.080482 47785.0 103.05423 143456.0 105.057037 13190.0 105.070068 97965.0 106.064957 403442.0 107.07283 59822.0 108.080757 375438.0 108.087486 11401.0 109.064743 45151.0 109.088539 82404.0 110.059967 184013.0 110.073067 20190.0 110.096336 111899.0 111.067612 18675.0 112.075653 17446.0 117.056313 11563.0 117.069527 10889.0 118.065071 116954.0 118.077721 14374.0 119.072777 50470.0 119.085426 11010.0 120.080788 7452695.0 121.088577 6971537.0 122.096336 1439041.0 123.104012 43527.0 124.075813 15226.0 125.059624 42991.0 134.095703 10715.0 135.080246 22537.0 136.075745 90575.0 136.086838 11495.0 136.111664 80810.0 137.083832 12696.0 138.091339 1374074.0 139.099106 324313.0 140.107025 308847.0 142.08786 14094.0 146.096451 92091.0 148.112106 52013.0 149.083359 12030.0 150.091202 63981.0 153.078384 165686.0 155.094574 19627.0 156.101944 398222.0 157.361511 9783.0 164.07135 16363.0 164.106979 863420.0 166.08606 53039.0 174.092117 13895.0 176.107086 16189.0 180.101501 87590.0 182.117676 138506.0 184.096832 417163.0 185.068085 39572.0 192.102142 66679.0 194.117523 1852229.0 195.125519 232640.0 208.09642 23802.0 210.112244 153802.0 212.128647 171103.0 221.743713 10139.0 222.112259 116488.0 227.115356 45979.0 228.12326 81351.0 236.127762 41120.0 237.135742 994415.0 238.143173 299801.0 252.124619 83482.0 254.137543 122054.0 270.134003 42948.0 280.154053 681584.0 282.16983 13203.0 285.317261 9892.0 298.164215 363090.0 308.149139 20408.0 324.641083 12847.0 326.159363 21053742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122566 PEPMASS=348.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monocrotaline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11-,12?,15-,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-YYSJHYLRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122566 SCANS=20131 80.049454 3055.0 91.054459 3018.0 92.925423 2461.0 94.065048 9301.0 103.053993 2818.0 104.907867 2750.0 118.064682 2878.0 120.08075 265070.0 129.828003 2768.0 138.091202 5139.0 211.056961 10542.0 229.067551 3196.0 348.141327 1290778.0 354.54715 3221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122567 PEPMASS=262.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trp-gly CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(O)=NCC(=O)O INCHI=InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18) INCHIAUX=UYKREHOKELZSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122567 SCANS=20132 56.013592 10993.0 72.345886 2996.0 74.023911 262724.0 82.396431 3204.0 85.039803 93458.0 86.02388 4878.0 91.054367 6056.0 92.37809 3590.0 103.054031 21040.0 105.069298 6767.0 107.480927 3200.0 113.034439 6623.0 115.054031 117750.0 116.049362 4665.0 117.057228 94026.0 117.069641 95275.0 118.06488 65059.0 118.654297 3910.0 123.269234 3162.0 130.065018 615894.0 130.37973 2930.0 131.045074 13302.0 131.072647 3339.0 132.080612 1732928.0 136.205597 3363.0 142.064926 317557.0 143.072845 60743.0 144.080627 2047468.0 145.063995 6923.0 145.075439 5806.0 146.059708 5969.0 155.059525 13724.0 156.081482 5406.0 157.07579 145206.0 157.09021 5622.0 158.082855 22749.0 159.091492 2279520.0 160.07547 175866.0 162.037643 3663.0 170.059738 936198.0 171.091431 14385.0 172.075745 4393.0 188.069656 7148.0 191.081955 4497.0 199.085831 18024.0 203.081024 242957.0 217.096451 6091.0 245.091522 2623377.0 261.91156 3828.0 262.117828 178072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122568 PEPMASS=260.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Trp-gly CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(O)=NCC(=O)O INCHI=InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18) INCHIAUX=UYKREHOKELZSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122568 SCANS=20133 58.029491 18251.0 61.987789 14780.0 74.024498 402504.0 76.055138 2327.0 78.485687 2349.0 85.040604 63726.0 87.056282 129008.0 104.295883 2658.0 116.050751 30749.0 123.129829 2517.0 129.058746 4015.0 130.066376 177053.0 130.077347 5992.0 131.046387 282196.0 136.221878 3258.0 142.066376 52715.0 143.046143 11972.0 146.006165 2321.0 157.077667 27463.0 159.092407 3770.0 161.048233 14711.0 185.071075 3820.0 191.94664 10365.0 198.104019 2980.0 199.087326 14561.0 203.562515 2499.0 210.958633 4473.0 216.114334 72370.0 260.104248 887114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122569 PEPMASS=284.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trp-gly CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(O)=NCC(=O)O INCHI=InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18) INCHIAUX=UYKREHOKELZSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122569 SCANS=20134 55.621719 2001.0 66.739182 1960.0 67.612862 2312.0 75.934258 2142.0 84.959473 2851.0 85.012863 1979.0 88.732094 2191.0 98.021317 4013.0 104.280296 2554.0 118.646294 2663.0 131.187195 2060.0 153.492065 2116.0 164.472214 2101.0 181.073074 13857.0 260.930756 3033.0 284.100006 324137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122570 PEPMASS=521.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Trp-gly CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccccc12)C(O)=NCC(=O)O INCHI=InChI=1S/C13H15N3O3/c14-10(13(19)16-7-12(17)18)5-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18) INCHIAUX=UYKREHOKELZSPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122570 SCANS=20135 51.98941 2430.0 72.657188 2772.0 72.662132 2491.0 73.958504 2876.0 74.024223 20421.0 82.405197 2870.0 87.056068 3818.0 99.908722 2287.0 104.29303 3472.0 112.985802 16849.0 118.664688 4076.0 130.066559 6067.0 131.046478 11814.0 151.002762 2536.0 174.110443 2830.0 174.764252 2833.0 208.963684 10834.0 217.989746 2968.0 248.961075 4414.0 260.104004 66964.0 278.471283 2492.0 316.595398 2653.0 335.977448 3193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122571 PEPMASS=347.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ingenol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C INCHI=InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1 INCHIAUX=VEBVPUXQAPLADL-WOVWOYSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122571 SCANS=20136 50.697041 2502.0 55.018211 18771.0 57.034019 26917.0 65.039291 2664.0 67.0186 2886.0 69.034286 3752.0 71.01355 16365.0 72.091652 2758.0 72.992897 17548.0 79.055183 5025.0 80.026894 5022.0 81.034576 17628.0 82.416496 2879.0 83.050056 45252.0 85.029388 65061.0 85.846031 2902.0 93.034531 36302.0 93.070763 3123.0 95.050194 38296.0 97.029869 4493.0 97.06604 17853.0 105.071411 3694.0 107.050262 14784.0 107.08683 4576.0 108.022041 13708.0 109.029457 47018.0 109.066116 10391.0 111.045143 105205.0 111.081413 22764.0 119.050079 4915.0 119.086288 5919.0 120.058258 3388.0 121.029503 20727.0 121.065979 40959.0 121.102348 4767.0 122.037376 186344.0 123.04525 176149.0 123.05558 4656.0 123.081581 14762.0 124.052719 4254.0 125.02417 4576.0 125.060829 64463.0 131.087036 2720.0 133.065964 10608.0 135.045029 15325.0 135.081772 24412.0 136.052811 6481.0 136.239899 3103.0 137.024414 10444.0 137.060822 23481.0 137.097061 29285.0 138.031876 10616.0 139.040237 13095.0 139.064377 4542.0 139.076523 139656.0 145.065536 10727.0 147.047089 3108.0 147.081604 47118.0 148.053757 3142.0 149.060791 22216.0 149.097168 5842.0 150.03215 4478.0 151.04007 4252.0 151.076462 19092.0 159.081085 5588.0 161.061249 10742.0 161.097412 12728.0 162.068634 5054.0 163.076645 29049.0 163.112732 15807.0 165.055832 15336.0 165.091965 122158.0 171.081665 5906.0 173.061142 4611.0 173.097107 16293.0 175.076111 6459.0 175.112732 5568.0 177.092422 25947.0 177.12886 6117.0 179.108276 3196.0 187.07605 9885.0 187.112885 66165.0 188.08461 3370.0 189.092209 17613.0 189.128265 22579.0 190.099716 5766.0 191.107803 94123.0 191.145248 2701.0 193.123596 10301.0 197.09697 2998.0 199.113617 4795.0 201.091736 6140.0 201.128204 5287.0 203.108078 5659.0 203.143951 3595.0 205.123337 107921.0 205.144989 4275.0 207.139694 5945.0 207.495468 12320.0 207.519333 5649.0 215.108063 4686.0 215.144241 5566.0 217.123184 29431.0 219.139603 6262.0 225.129562 3542.0 227.107162 2806.0 227.144791 3594.0 229.123749 4233.0 231.139648 22977.0 239.180313 3494.0 241.124664 3823.0 243.139954 21288.0 243.173981 2796.0 245.155457 3926.0 251.146347 2919.0 253.122192 3980.0 255.177139 10540.0 257.157745 2638.0 257.190826 19767.0 267.175781 15534.0 269.156036 3175.0 271.13443 3523.0 271.170502 11342.0 273.18631 12262.0 283.170959 30316.0 285.185425 35362.0 293.154419 10913.0 296.320831 3141.0 299.164825 31126.0 301.181091 39882.0 311.165436 100808.0 317.176178 71717.0 329.175964 492775.0 347.186798 29879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122572 PEPMASS=371.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ingenol CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C INCHI=InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1 INCHIAUX=VEBVPUXQAPLADL-WOVWOYSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122572 SCANS=20137 53.039051 5155.0 55.054779 6178.0 67.054573 97893.0 67.421944 3755.0 69.033997 4494.0 69.070053 26904.0 71.049438 495285.0 79.054482 92146.0 79.059372 6507.0 79.907707 2900.0 81.070122 91504.0 83.049294 15005.0 83.085831 6114.0 85.028679 3599.0 85.064987 18414.0 90.579117 3708.0 91.054253 117020.0 93.069847 100083.0 95.049149 41656.0 95.085388 48283.0 97.064774 72564.0 104.283882 3703.0 105.069817 99399.0 107.048859 27752.0 107.085358 48706.0 109.056099 7160.0 109.064667 194671.0 109.101181 16551.0 111.043869 20441.0 111.079887 40815.0 113.059441 8088.0 115.054131 7900.0 117.069679 85766.0 119.085289 103836.0 119.725807 3185.0 121.064697 17588.0 121.100937 45229.0 123.080307 13453.0 123.854057 3993.0 125.059578 1234923.0 128.06221 5554.0 129.069748 55198.0 131.085342 129476.0 133.06456 7175.0 133.100983 93240.0 135.04361 16683.0 135.080368 38679.0 135.11644 17314.0 135.137466 3776.0 137.059296 46713.0 137.096039 4089.0 137.842026 3362.0 139.039185 4318.0 139.075027 14136.0 141.069321 38262.0 142.077332 7759.0 143.085388 128754.0 145.100998 140478.0 147.080536 19968.0 147.116135 38198.0 149.059586 5507.0 149.096542 4535.0 151.074707 5547.0 153.054398 573927.0 155.069962 231401.0 155.085159 59242.0 157.101074 110993.0 159.080292 12462.0 159.116409 71590.0 161.096069 23835.0 161.132324 5307.0 165.089249 3546.0 167.069778 23960.0 167.085266 27692.0 168.092697 3765.0 169.100677 52810.0 171.080505 4223.0 171.116211 59989.0 173.095978 5611.0 173.131577 27057.0 175.112061 4275.0 177.091171 13098.0 179.085083 17798.0 181.100677 48526.0 182.107483 4461.0 183.116425 73909.0 185.095703 3738.0 185.131897 82059.0 187.110931 7489.0 187.147888 74172.0 192.093292 5825.0 193.100998 19906.0 194.108047 4885.0 195.116409 47545.0 197.097519 4255.0 197.132462 51333.0 198.140579 4512.0 199.112991 7856.0 199.147766 198358.0 200.156158 3899.0 201.127518 13896.0 201.163605 13866.0 203.142792 24453.0 205.101685 5828.0 205.158859 13061.0 207.116867 32944.0 208.124557 6524.0 208.903168 11579.0 209.114944 4317.0 209.132462 67125.0 211.111389 8176.0 211.147415 31852.0 213.126404 16000.0 213.163391 42321.0 215.14296 7934.0 217.158264 36807.0 218.10849 4159.0 219.115707 17835.0 219.137619 32732.0 221.13208 28926.0 223.147507 28278.0 225.126953 13132.0 225.162354 7189.0 227.142044 18013.0 229.158356 16081.0 230.164307 4224.0 233.132858 28087.0 235.148026 17782.0 237.127274 4062.0 237.16272 6552.0 239.142365 4172.0 241.158997 4843.0 247.14653 16941.0 249.162933 15257.0 251.143478 11160.0 251.176941 6329.0 253.121964 4977.0 255.138321 5283.0 257.154724 4598.0 261.163269 6375.0 263.177643 6438.0 265.157074 6281.0 265.193176 13290.0 267.136902 4750.0 269.152832 21285.0 269.187683 7087.0 275.178192 30201.0 279.137817 4696.0 279.175964 4137.0 279.209412 24637.0 283.169128 24641.0 287.163116 24629.0 289.193512 34499.0 293.186829 24600.0 301.176422 6414.0 307.1698 9655.0 307.204529 57179.0 309.218903 12490.0 311.199921 23349.0 317.188934 25355.0 323.200287 6764.0 325.172302 5020.0 325.215424 169644.0 327.230896 22914.0 335.158905 50051.0 335.198914 183600.0 341.20694 5418.0 353.169952 67881.0 353.210938 537907.0 371.180359 4484275.0 371.220337 402261.0 412.207642 17971.0 484.631378 3827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122573 PEPMASS=393.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ingenol CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C INCHI=InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1 INCHIAUX=VEBVPUXQAPLADL-WOVWOYSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122573 SCANS=20138 52.066559 2903.0 57.033989 3739.0 66.656357 2348.0 73.966331 2690.0 83.050072 11032.0 85.029282 10854.0 87.432877 2492.0 92.394302 2800.0 93.034264 3964.0 93.053673 2183.0 95.050194 5631.0 104.301826 3726.0 109.02961 10116.0 111.045097 15784.0 111.08181 2495.0 116.490883 2725.0 119.468224 2332.0 121.065727 5745.0 122.036842 40798.0 123.044853 40822.0 125.060608 15802.0 137.097183 3081.0 139.075912 25933.0 147.082077 10401.0 147.274994 2910.0 148.561081 2739.0 163.076248 4716.0 165.091736 17136.0 173.096634 3018.0 185.427826 2531.0 187.112228 17582.0 189.091782 4686.0 189.128998 2912.0 191.10788 17009.0 205.123886 12679.0 209.889252 4773.0 210.904922 10199.0 217.122345 4767.0 238.900269 3098.0 243.139114 3272.0 256.91095 11652.0 301.180176 3271.0 311.16568 10802.0 317.176422 5286.0 329.175934 279272.0 347.186798 55471.0 394.54184 2492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122574 PEPMASS=331.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ingenol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC23C(=O)C(C=C(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C INCHI=InChI=1S/C20H28O5/c1-9-7-19-10(2)5-13-14(18(13,3)4)12(17(19)24)6-11(8-21)16(23)20(19,25)15(9)22/h6-7,10,12-16,21-23,25H,5,8H2,1-4H3/t10-,12?,13-,14+,15+,16-,19?,20-/m1/s1 INCHIAUX=VEBVPUXQAPLADL-WOVWOYSOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122574 SCANS=20139 53.00285 3097.0 53.038849 3874.0 54.62999 2829.0 55.018341 6824.0 55.054642 27591.0 57.033939 6723.0 57.07024 12221.0 58.783821 2836.0 59.049492 2899.0 65.038834 4084.0 67.054604 66546.0 68.812653 3040.0 69.033821 69618.0 69.070213 55392.0 71.049431 26721.0 79.054482 39599.0 81.033417 2836.0 81.070068 44453.0 83.049133 21173.0 83.085426 14593.0 85.028572 3069.0 85.064781 3769.0 91.054283 87788.0 93.069939 53631.0 95.049202 55403.0 95.085693 43588.0 97.064629 11803.0 97.100708 5516.0 98.9841 14614.0 99.044052 15399.0 103.053917 11529.0 105.033447 2963.0 105.069771 119093.0 107.048882 14351.0 107.08532 40218.0 109.064743 21778.0 109.101028 29188.0 111.043854 40394.0 111.080406 3341.0 115.053993 23904.0 116.062103 5352.0 117.069748 51584.0 119.048714 5551.0 119.085419 97079.0 121.064651 52358.0 121.101173 35105.0 123.04393 64655.0 123.080254 23493.0 123.116837 3055.0 128.061783 47486.0 129.069778 59275.0 130.077637 13082.0 131.074921 4058.0 131.085434 80131.0 132.056763 3204.0 133.06424 19449.0 133.100891 42639.0 135.080505 32455.0 135.116989 4217.0 137.059692 5600.0 137.096115 20101.0 139.111725 11558.0 141.070129 43580.0 141.090424 4490.0 142.077789 35283.0 143.085434 108980.0 144.0569 12046.0 144.093109 5062.0 145.06485 49107.0 145.101166 51325.0 146.07196 6456.0 147.080368 89266.0 147.11618 13442.0 149.095871 32811.0 151.075272 21325.0 151.110687 3511.0 153.069473 15727.0 154.077072 11674.0 155.085297 65228.0 156.093445 34122.0 157.065063 24400.0 157.101044 84723.0 158.072601 25863.0 159.080322 117720.0 159.11705 21294.0 160.088028 3387.0 161.061295 4686.0 161.096359 49023.0 163.075165 26435.0 163.111221 5207.0 165.069443 15353.0 165.089523 3027.0 166.077774 6320.0 167.085266 22652.0 168.093018 22343.0 169.100922 71382.0 170.07312 3818.0 170.10881 4960.0 171.080154 58466.0 171.116562 43831.0 172.088089 12796.0 173.059006 3952.0 173.095825 55646.0 173.132187 12357.0 175.075058 45769.0 175.111588 12006.0 177.091385 38895.0 178.077148 11075.0 179.085373 25558.0 180.09285 12618.0 181.064606 11912.0 181.101166 31025.0 182.071823 3647.0 182.108887 18631.0 183.079849 24872.0 183.116913 54478.0 184.087982 6751.0 185.096451 35979.0 185.132492 17744.0 186.10321 5822.0 187.075073 17389.0 187.111282 31851.0 189.090775 39258.0 189.127106 4631.0 191.085724 5053.0 191.105301 4800.0 192.093124 22385.0 193.083939 22125.0 193.101288 19491.0 194.109039 11396.0 195.07959 26883.0 195.100555 22637.0 195.118744 22810.0 196.089447 24221.0 196.124802 7095.0 197.095901 38428.0 197.131866 55639.0 198.103149 5319.0 199.074631 14628.0 199.111069 51482.0 201.090546 15883.0 201.126892 18427.0 203.069489 3377.0 203.104904 5480.0 203.143036 4655.0 205.121414 3810.0 206.108795 6826.0 207.116333 42557.0 208.08728 4536.0 209.096008 34787.0 209.131622 26412.0 210.102493 26061.0 211.111908 41247.0 211.147385 23157.0 213.090836 6573.0 213.12767 22028.0 215.105759 11784.0 215.143021 27652.0 215.754684 3390.0 217.121323 7144.0 219.115845 15101.0 219.137268 8833.0 221.131561 16431.0 222.103241 11918.0 223.111938 22298.0 224.118774 15854.0 225.089874 3741.0 225.126938 61219.0 227.105469 14863.0 227.142105 11673.0 229.122086 20187.0 229.158142 19917.0 234.139984 4067.0 235.111465 5817.0 237.127609 23525.0 237.154144 3105.0 239.105637 13871.0 239.142288 30279.0 239.177231 5161.0 241.12114 11129.0 243.137405 13155.0 247.110275 6653.0 249.162552 14166.0 253.122055 27419.0 253.156677 14440.0 255.136581 5278.0 257.119049 3109.0 257.152924 10765.0 257.189545 4742.0 262.133392 4261.0 265.157074 5846.0 267.173828 61500.0 269.188843 3900.0 271.132996 11754.0 271.168182 19724.0 277.157623 34724.0 283.168274 17365.0 285.184509 90664.0 295.168488 137880.0 301.179688 51410.0 313.179108 417095.0 331.189667 122396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122575 PEPMASS=287.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1E,3E,6E,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=CC=Cc1ccccc1)C=CC=Cc1ccccc1 INCHI=InChI=1S/C21H18O/c22-21(17-9-7-15-19-11-3-1-4-12-19)18-10-8-16-20-13-5-2-6-14-20/h1-18H/b15-7+,16-8+,17-9+,18-10+ INCHIAUX=RLJALOQFYHCJKG-FVRNMFRHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122575 SCANS=20140 50.880039 2835.0 53.039181 2999.0 55.018318 14924.0 56.965248 6293.0 65.038948 49469.0 71.056053 2518.0 71.962921 2581.0 79.054413 11249.0 81.033638 36756.0 82.355957 2731.0 84.959869 11381.0 91.054314 1496329.0 103.054092 52352.0 103.302643 2912.0 105.033211 19715.0 105.069611 14818.0 107.049217 9270.0 115.054153 332702.0 116.061783 3400.0 117.06974 843943.0 117.238907 2591.0 128.06189 99862.0 129.069656 163638.0 131.04892 122089.0 131.085587 4224.0 132.080139 3716.0 133.064285 11558.0 140.959717 2854.0 141.069824 80491.0 143.085159 22172.0 145.064651 13593.0 152.062088 15424.0 153.069748 84419.0 154.077713 4813.0 155.060822 3431.0 155.085373 43637.0 157.064651 99104.0 165.069809 60026.0 166.07724 22611.0 167.085358 199173.0 168.093475 25863.0 171.079956 30107.0 177.06929 3614.0 178.077362 52364.0 179.084763 19573.0 181.064377 38030.0 181.101288 16436.0 183.080322 64626.0 190.07753 6599.0 191.085129 47486.0 193.100922 34945.0 195.080307 56221.0 196.08815 49973.0 196.826492 3009.0 203.086075 5221.0 204.093231 35958.0 209.095703 15952.0 217.101212 12022.0 219.116333 117682.0 223.109009 2693.0 228.091751 6158.0 239.085281 10881.0 240.909225 3916.0 241.101593 11088.0 252.092957 5347.0 253.100342 27010.0 254.108215 35269.0 259.1474 3243.0 263.890503 3588.0 269.131897 28639.0 287.085602 9382.0 287.142242 200283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122576 PEPMASS=219.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Abrine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 INCHIAUX=CZCIKBSVHDNIDH-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122576 SCANS=20141 56.965229 5019.0 61.011059 377241.0 63.00679 28158.0 66.734161 3329.0 67.935417 2893.0 73.93972 3268.0 78.997528 4481.0 79.021553 37628.0 85.539703 2552.0 88.039413 698473.0 91.054832 3943.0 92.363747 3425.0 97.007477 5396.0 99.003189 5440.0 105.069992 4935.0 115.054291 17890.0 117.057312 44973.0 117.069237 30936.0 118.064957 393158.0 130.065002 25853.0 132.080688 1725279.0 133.959244 22340.0 136.764374 2818.0 140.995483 22629.0 142.064896 35683.0 143.072678 42927.0 143.983292 30044.0 144.044449 13010.0 144.080643 325691.0 146.059937 1458873.0 149.954285 4633.0 151.970367 3652.0 157.010696 71404.0 159.0065 1090671.0 160.075256 19788.0 161.011169 2776.0 170.05986 118449.0 173.107101 61555.0 176.980438 19979.0 182.022064 19186.0 188.070389 1488243.0 200.999176 76848.0 201.053955 4822.0 219.009735 484821.0 219.112198 231674.0 236.983109 54026.0 272.629181 2871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122577 PEPMASS=217.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Abrine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 INCHIAUX=CZCIKBSVHDNIDH-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122577 SCANS=20142 53.239208 1899.0 53.351841 2119.0 54.611969 1844.0 58.44067 1845.0 59.913441 1808.0 60.53772 2071.0 72.308708 2274.0 77.803368 1914.0 82.742561 2164.0 86.019943 2470.0 86.024643 35114.0 88.040337 43634.0 90.259697 2102.0 92.377068 2608.0 104.280762 2071.0 116.050621 146531.0 118.652344 2159.0 131.118164 2041.0 142.066162 44260.0 142.077606 3568.0 157.967102 2225.0 186.055969 8753.0 210.170258 3764.0 216.92186 14987.0 217.098251 144737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122578 PEPMASS=241.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Abrine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1 INCHIAUX=CZCIKBSVHDNIDH-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122578 SCANS=20143 56.96521 35217.0 63.433739 3184.0 71.95211 52700.0 72.722717 3048.0 74.975487 3999.0 84.959808 5128877.0 85.162727 4006.0 94.788353 2903.0 102.97007 629729.0 104.269173 4017.0 110.021049 196821.0 120.980637 101745.0 125.507874 3012.0 125.985924 24255.0 134.978531 116365.0 134.990097 4716.0 138.991272 3680.0 143.996719 13623.0 145.017258 5951.0 147.9496 29211.0 152.989044 76097.0 159.06546 7266.0 162.973373 1170726.0 165.960602 20424.0 167.976257 7264.0 170.999222 5290.0 180.983932 3053778.0 182.057343 6373.0 182.988434 4949.0 198.994492 343227.0 203.999985 108963.0 210.052444 18704.0 217.309143 2876.0 223.030975 18397.0 240.987488 53969.0 241.067657 29409.0 241.094589 138768.0 410.327576 3072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122579 PEPMASS=432.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropurin -6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Br)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14BrN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=RDRGBCSDPFGTRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122579 SCANS=20144 69.033836 1664004.0 75.365112 3558.0 76.031387 4575.0 115.84343 4104.0 128.061813 24669.0 135.031952 6015.0 136.22319 3947.0 143.072662 18131.0 151.061295 4206.0 154.948975 5629.0 157.987183 4299.0 171.068115 6705.0 180.965073 8987.0 181.325592 4113.0 181.959732 5824396.0 182.594971 5574.0 182.943497 201584.0 183.033218 1058648.0 196.089417 3693.0 199.970154 249674.0 222.986237 107288.0 224.006485 5459.0 244.150925 4865.0 248.964706 4304.0 249.985657 9192289.0 251.012451 6066.0 291.012146 97525.0 310.04303 24252.0 329.38974 4019.0 429.706024 4163.0 432.011383 1589158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122580 PEPMASS=453.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropurin -6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Br)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14BrN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=RDRGBCSDPFGTRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122580 SCANS=20145 50.855591 2460.0 58.678699 2620.0 67.114113 2952.0 68.026604 2765.0 69.033798 96798.0 75.627022 2416.0 181.959747 438755.0 183.957809 6128.0 185.397232 3080.0 199.970428 15597.0 202.023972 2942.0 204.007446 85274.0 205.015198 235848.0 208.597031 3704.0 208.616211 6461.0 222.986343 5066.0 249.985596 204509.0 251.983917 6830.0 336.302338 3035.0 438.899994 3048.0 453.993408 2439885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122581 PEPMASS=429.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methylhydropurin -6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2cccc(Br)c2)nc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C17H14BrN5O2S/c1-9-12(21-16(25-9)10-4-3-5-11(18)6-10)7-26-17-22-13-14(23(17)2)19-8-20-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,20,24) INCHIAUX=RDRGBCSDPFGTRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122581 SCANS=20146 57.975159 28480.0 66.751633 2766.0 82.413002 3125.0 83.931297 2582.0 92.391937 2845.0 104.301369 2611.0 130.717484 3108.0 135.03125 3264.0 138.013397 24944.0 147.031326 17799.0 149.047379 26042.0 179.003571 208733.0 180.011337 866196.0 181.019119 186858.0 181.037552 4147.0 220.668228 2663.0 245.323059 2492.0 371.473755 2883.0 429.998138 57325.0 438.704041 2470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122582 PEPMASS=193.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-formyl-2,3-dimethoxybenzoic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)c(C(=O)O)c1OC INCHI=InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13) INCHIAUX=HVXXOIGTXJOVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122582 SCANS=20147 50.01572 4251.0 51.02343 5933.0 51.558399 2462.0 53.03907 48352.0 55.01833 6455.0 59.049591 17033.0 63.023609 3264.0 64.031403 3590.0 65.039009 75921.0 66.046707 33767.0 69.033669 5134.0 74.28109 2839.0 77.038757 17283.0 79.018204 4416.0 79.054512 329767.0 81.03373 29734.0 81.070137 12088.0 82.394997 4215.0 83.012718 7012.0 89.038643 25087.0 91.054314 52135.0 92.025574 44210.0 93.0336 15748.0 94.041443 67021.0 95.049171 27881.0 97.007507 5732.0 97.028229 3961.0 99.008049 3328.0 103.017677 31144.0 104.277618 3588.0 105.03347 53019.0 105.041344 3558.0 105.045059 6080.0 107.012787 6109.0 107.04908 281977.0 108.020493 16785.0 109.028397 536551.0 109.064827 30678.0 117.033943 3640.0 119.01297 4604.0 119.049217 15685.0 120.020576 4117.0 121.028374 367232.0 121.065323 5494.0 122.036171 92038.0 122.046173 3495.0 123.007446 31505.0 123.043877 11478.0 124.015343 11081.0 125.002136 3635.0 125.023262 5482.0 125.059792 16423.0 132.020676 11860.0 133.028763 23533.0 133.038345 3644.0 134.03598 42222.0 135.007645 25586.0 135.043991 683204.0 136.015793 11891.0 137.023315 300294.0 137.059555 15707.0 145.028534 5588.0 146.974396 13206.0 147.022629 4569.0 147.043671 3254.0 149.02327 398980.0 149.060165 5927.0 150.031082 317356.0 151.039474 6875.0 153.018143 15892.0 153.054352 3028.0 154.026016 73089.0 155.78212 2934.0 161.034439 17985.0 163.038849 1042005.0 165.018509 106226.0 165.034042 15973.0 165.054214 51726.0 165.748703 2696.0 168.042206 3469.0 169.990662 3365.0 175.038742 20174.0 177.018143 12491.0 178.025925 196137.0 193.049438 3803845.0 193.746613 3782.0 197.838043 2946.0 209.043701 12338.0 214.199677 3185.0 254.049591 2972.0 360.657135 3203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122583 PEPMASS=209.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-formyl-2,3-dimethoxybenzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)c(C(=O)O)c1OC INCHI=InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13) INCHIAUX=HVXXOIGTXJOVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122583 SCANS=20148 60.992619 4714.0 65.151009 2417.0 67.9571 2344.0 92.995651 2738.0 93.034218 8374.0 103.920189 4586.0 104.277313 3328.0 104.920486 3349.0 105.034523 50979.0 107.050163 83442.0 121.029518 336044.0 123.045158 31648.0 135.033661 2083.0 135.045273 64117.0 136.192123 2496.0 141.994247 2205.0 149.024353 31593.0 151.040009 63052.0 159.860428 2296.0 418.634552 2252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122584 PEPMASS=211.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-formyl-2,3-dimethoxybenzoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)c(C(=O)O)c1OC INCHI=InChI=1S/C10H10O5/c1-14-7-4-3-6(5-11)8(10(12)13)9(7)15-2/h3-5H,1-2H3,(H,12,13) INCHIAUX=HVXXOIGTXJOVON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122584 SCANS=20149 51.02351 2236.0 52.527981 2372.0 53.03912 16910.0 55.018341 2881.0 56.965309 4908.0 65.038986 20058.0 66.046852 4820.0 76.565964 2393.0 79.054543 76874.0 81.033493 3170.0 81.070122 3035.0 89.038712 4630.0 91.05426 12342.0 92.025627 12132.0 93.033684 3981.0 94.04142 18262.0 95.049156 5169.0 103.017754 5711.0 105.033623 16579.0 107.049171 85312.0 108.020126 3586.0 109.028427 147539.0 109.064987 4163.0 111.865623 2425.0 121.028351 100946.0 122.0364 26082.0 123.007446 10244.0 133.028183 3167.0 134.035858 11993.0 135.043961 183235.0 136.014877 3664.0 137.023361 80106.0 137.059875 5207.0 146.961578 3123.0 149.023224 110910.0 150.030991 95847.0 153.018585 2776.0 154.026321 18164.0 160.707504 2923.0 163.038834 322504.0 165.018112 35631.0 165.054291 12835.0 166.350433 2447.0 177.018372 3835.0 178.025925 60994.0 193.049438 1727636.0 204.551529 2674.0 211.050766 2617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122585 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoferulic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122585 SCANS=20150 51.806862 2374.0 53.039108 11650.0 55.018379 3560.0 55.934921 33902.0 56.965221 30786.0 61.010899 2934.0 63.023499 13406.0 65.038986 6062.0 72.937408 15119.0 75.305412 2883.0 78.046768 34291.0 79.021339 4550.0 79.054367 14338.0 81.869171 2925.0 88.968674 2679.0 89.038757 1717434.0 89.627403 2971.0 90.947647 4710.0 91.054337 146379.0 93.070068 21251.0 95.048973 4192.0 98.975471 6503.0 99.304497 3149.0 103.054062 52553.0 104.270439 2854.0 105.033302 16172.0 106.041252 108243.0 107.049294 19056.0 107.950127 4231.0 117.033493 1299358.0 118.041122 6051.0 119.049171 14824.0 119.059914 2649.0 121.064842 86609.0 124.052231 20389.0 125.960808 3403.0 128.950729 33872.0 131.048813 13649.0 133.064697 4543.0 134.036255 574899.0 134.978348 11228.0 135.044052 947189.0 135.945267 16301.0 145.028473 387903.0 146.961441 22602.0 147.044357 15513.0 149.059753 1539022.0 152.989075 12570.0 153.955887 11920.0 158.059906 15978.0 158.962906 3891.0 159.043854 12357.0 162.031052 104734.0 163.038956 1273808.0 177.054657 2324834.0 186.054535 13765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122586 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoferulic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122586 SCANS=20151 51.636021 2637.0 56.96508 4582.0 61.011181 6230.0 63.023529 18582.0 65.038933 17266.0 65.44075 3310.0 66.728531 3708.0 67.054459 4392.0 77.039124 3225.0 78.046623 39969.0 78.996964 3521.0 79.021584 13333.0 79.054626 30153.0 82.198936 3557.0 82.380257 3729.0 89.038727 1677250.0 91.054337 170261.0 92.356499 3998.0 93.033539 22050.0 93.069733 30051.0 95.049141 12223.0 97.007927 13235.0 97.610947 3563.0 102.046371 3355.0 103.05407 74853.0 105.033241 7340.0 105.069717 7416.0 106.04126 117515.0 106.991997 4255.0 107.049103 28550.0 111.044167 34345.0 117.033432 1678604.0 118.041237 22178.0 119.049751 26810.0 121.064751 116917.0 124.05204 19708.0 125.002327 15655.0 125.059929 34816.0 131.048981 7786.0 133.028793 5913.0 133.064941 17045.0 134.036224 613336.0 134.977905 4776.0 135.043976 977881.0 139.000595 4921.0 141.016479 6527.0 145.028381 896097.0 147.044022 26906.0 149.059677 1796669.0 150.067154 4402.0 152.989807 3838.0 153.054886 30742.0 154.663132 3552.0 157.010941 48516.0 158.059952 6876.0 159.043762 14605.0 162.031052 121609.0 163.038879 1370739.0 166.995819 23340.0 177.05455 5901004.0 180.038895 6248.0 185.005127 42366.0 186.055206 27019.0 194.989792 25698.0 195.064728 54956.0 209.631897 3462.0 212.998917 4473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122587 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoferulic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1O INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122587 SCANS=20152 61.122879 1906.0 61.311859 2368.0 66.740143 1944.0 68.902931 1921.0 79.957237 9554.0 89.925407 4321.0 90.636047 2101.0 90.933563 12359.0 92.37513 3769.0 93.035019 2632.0 106.042709 7556.0 111.009323 2641.0 121.029472 4583.0 133.029449 27825.0 134.037186 365858.0 137.024094 40462.0 139.040222 12809.0 149.060394 8195.0 150.03241 4037.0 178.0271 71899.0 193.0504 32363.0 195.828873 1985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122588 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-6-8-16(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=FGPBTIMXKGYLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122588 SCANS=20153 56.818748 3224.0 60.527351 3850.0 66.732491 3596.0 83.462822 3567.0 90.241821 3028.0 104.271507 4095.0 105.069778 4282.0 118.065117 3146.0 120.080513 13127.0 130.064514 25051.0 131.07251 12758.0 145.075897 11752.0 148.075424 5719.0 157.075851 13695.0 158.059525 18299.0 159.067474 6229.0 162.037018 143628.0 164.052475 22302.0 169.076187 4122.0 172.086899 40408.0 174.037964 3615.0 175.032196 19410.0 184.08667 15274.0 185.071304 3368.0 185.094604 7137.0 189.047775 111389.0 190.031784 154408.0 193.042877 69488.0 198.06575 11509.0 199.031677 4381.0 202.042786 36854.0 207.05777 3703.0 211.074631 6760.0 212.081436 492269.0 213.089432 40724.0 216.058578 94258.0 217.042496 13822.0 230.037827 260068.0 236.355606 4249.0 237.076706 15854.0 238.084015 49804.0 239.092636 3975.0 244.053345 1471227.0 246.069443 3077.0 253.053452 13087.0 256.040253 4655.0 257.048279 119597.0 262.063934 45204.0 271.064117 885165.0 297.725372 3102.0 299.05899 2096029.0 324.084686 3297.0 406.13147 17810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122589 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-6-8-16(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=FGPBTIMXKGYLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122589 SCANS=20154 56.41901 2719.0 57.975159 128639.0 64.66214 2981.0 64.666603 2822.0 65.014076 194926.0 65.998154 100362.0 68.013878 12636.0 87.146477 2623.0 92.025352 102055.0 93.009262 5285.0 95.979057 3036.0 96.986298 4463.0 118.651993 3291.0 124.98056 3236.0 131.061081 11465.0 135.031662 5566.0 136.21283 3093.0 138.578125 2890.0 144.033051 5936.0 144.045486 143591.0 144.058136 5358.0 155.061523 1124925.0 156.056641 28589.0 157.972351 3282.0 176.60231 2734.0 178.033325 57214.0 182.072052 70911.0 187.03299 41924.0 197.059341 77645.0 198.068298 30407.0 212.070618 6676.0 214.044754 12726.0 222.199966 3295.0 223.062729 6119.0 225.078186 986524.0 228.023575 28845.0 236.070007 18705.0 238.087967 3929.0 241.072784 17985.0 255.034668 309305.0 256.042419 405863.0 257.050232 193387.0 257.08194 3767.0 264.065369 4078.0 269.051514 31414.0 271.065643 59538.0 297.044769 55917.0 330.136108 73532.0 404.11853 491648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122590 PEPMASS=450.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-6-8-16(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=FGPBTIMXKGYLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122590 SCANS=20155 55.989639 3421.0 57.97514 261516.0 58.80674 2890.0 58.968861 2791.0 65.014061 416874.0 65.998093 249550.0 68.01371 27134.0 69.009003 6062.0 70.496391 2985.0 89.730698 3435.0 92.025223 210144.0 93.009117 20873.0 93.628838 3391.0 95.9786 4832.0 96.986397 5429.0 107.01236 5593.0 123.026939 4402.0 131.06105 12640.0 135.031311 15849.0 147.031265 4876.0 154.924545 3930.0 155.061401 2285922.0 156.056686 47755.0 161.012726 6093.0 176.03447 4287.0 182.07225 99715.0 187.03334 57327.0 193.991699 66395.0 196.073822 3329.0 197.059418 143850.0 198.067398 50167.0 209.014999 46938.0 214.024292 5075.0 214.044586 17114.0 223.061874 14613.0 224.038635 122568.0 224.839706 3939.0 225.078186 1863435.0 228.023438 63059.0 228.059189 5403.0 236.069656 29070.0 237.077927 18259.0 238.085373 3733.0 241.073105 26327.0 255.034653 556986.0 256.04245 757974.0 257.050415 242843.0 257.073975 5094.0 264.065399 7716.0 269.049866 62840.0 271.06604 274555.0 297.045105 154330.0 304.956512 4407.0 318.098816 6266.0 346.048889 5268.0 346.09494 96350.0 361.11499 18455.0 376.141357 361320.0 430.057343 15102.0 450.124054 430313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122591 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-13-6-8-16(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)29-11-17(27)24-15-5-3-4-14(2)10-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=FGPBTIMXKGYLEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122591 SCANS=20156 54.67532 2626.0 63.84201 2548.0 68.127708 2766.0 69.996582 2713.0 78.357193 2851.0 89.362297 2698.0 93.458893 2643.0 99.398308 2805.0 104.270943 3184.0 157.076111 3124.0 162.037109 21472.0 172.086197 2853.0 189.048157 25111.0 190.031769 19723.0 193.043137 6506.0 202.043213 3277.0 204.24382 2662.0 212.081512 74149.0 216.058243 13391.0 230.037964 47119.0 238.083969 6405.0 244.053345 203950.0 257.048859 17676.0 262.063751 4391.0 271.064209 116431.0 279.030334 97928.0 280.038635 21530.0 299.059052 354272.0 321.041229 11964.0 428.114197 2534219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122592 PEPMASS=251.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(acetylamino)phenyl]carbonylamino}acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(15)14-10-5-3-9(4-6-10)12(17)13-7-11(16)18-2/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15) INCHIAUX=TUGFYHINOTVYSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122592 SCANS=20157 57.081871 3165.0 59.04974 3802.0 65.038857 48770.0 68.049873 40911.0 68.069748 2762.0 68.782043 2760.0 69.033813 5082.0 69.102257 3120.0 79.018066 5816.0 84.959892 3950.0 92.049583 104447.0 92.378937 4091.0 96.044357 3449.0 98.984528 24348.0 108.044434 11482.0 110.060463 35482.0 118.654877 3391.0 119.036789 3840.0 120.044418 5602262.0 121.028381 901640.0 121.036217 19482.0 130.003464 3109.0 133.958939 3573.0 154.925858 2964.0 162.054901 4350566.0 219.075714 4657.0 251.103531 27198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122593 PEPMASS=273.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(acetylamino)phenyl]carbonylamino}acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(15)14-10-5-3-9(4-6-10)12(17)13-7-11(16)18-2/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15) INCHIAUX=TUGFYHINOTVYSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122593 SCANS=20158 54.921341 1991.0 60.53714 3055.0 62.064831 2138.0 73.95105 2137.0 77.960907 2499.0 84.054268 2183.0 104.281082 3318.0 106.992554 2372.0 120.04467 2843.0 123.572647 2247.0 138.173187 2511.0 156.617249 2334.0 157.010696 4364.0 162.055557 3142.0 166.995438 4945.0 185.005219 5365.0 194.990067 13473.0 273.084381 1219797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122594 PEPMASS=249.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(acetylamino)phenyl]carbonylamino}acetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(15)14-10-5-3-9(4-6-10)12(17)13-7-11(16)18-2/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15) INCHIAUX=TUGFYHINOTVYSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122594 SCANS=20159 58.991138 6093.0 61.08733 2670.0 68.995422 30239.0 89.916847 2331.0 92.050522 56228.0 94.029762 10555.0 99.319107 3390.0 112.985619 151211.0 120.045647 13291.0 122.024971 20584.0 130.05365 10774.0 131.061584 87628.0 134.024811 37654.0 134.061096 84461.0 134.072159 4033.0 136.040878 2733.0 136.219925 3090.0 147.056534 1683729.0 148.040543 15412.0 148.076889 17493.0 149.048431 6111.0 152.978378 6463.0 154.973801 43997.0 159.056641 13122.0 161.072556 3239.0 162.056305 18419.0 173.035889 56149.0 173.072037 89549.0 175.051147 51529.0 175.066589 2728.0 189.067154 556910.0 191.046814 4125.0 205.098053 22754.0 207.077682 29281.0 216.054062 4593.0 217.062149 277108.0 233.057327 15330.0 249.088455 1243270.0 351.990753 2696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122595 PEPMASS=295.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-{[4-(acetylamino)phenyl]carbonylamino}acetate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CNC(=O)c1ccc(N=C(C)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(15)14-10-5-3-9(4-6-10)12(17)13-7-11(16)18-2/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15) INCHIAUX=TUGFYHINOTVYSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122595 SCANS=20160 51.265652 2025.0 61.538269 2004.0 61.55479 2010.0 73.962486 2400.0 79.498917 2059.0 113.395523 2417.0 118.669807 3235.0 131.062012 3314.0 136.226166 2416.0 136.932861 2392.0 147.056564 69713.0 147.069382 2973.0 148.040482 2694.0 158.97879 2837.0 173.072037 3620.0 189.067444 23141.0 210.272171 3988.0 217.062744 9512.0 249.088226 92353.0 249.115982 3792.0 317.334991 2272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122596 PEPMASS=422.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O3S/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JWZYZUJEMRTMCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122596 SCANS=20161 60.548012 2752.0 66.751953 2923.0 92.389969 3561.0 118.064789 6907.0 124.076073 4992.0 130.065384 10804.0 132.043854 7213.0 136.075485 4435.0 145.076111 3570.0 147.067688 5999.0 148.075485 3479.0 157.998413 3589.0 162.037079 79610.0 164.053177 7218.0 172.087067 24490.0 175.032532 6421.0 184.087234 12108.0 185.094788 15681.0 186.091263 7227.0 189.047958 74002.0 190.031906 97484.0 193.042694 26351.0 198.065598 6133.0 202.042633 24754.0 212.08168 443107.0 213.089706 67172.0 216.058823 73131.0 217.043106 3788.0 220.667252 3107.0 228.059677 4992.0 230.038025 258286.0 237.076843 6237.0 238.083984 40943.0 244.053635 1723099.0 246.070953 3712.0 253.054367 14903.0 256.040009 4337.0 257.048767 217981.0 262.063995 70787.0 271.064453 1664602.0 294.323425 3313.0 299.059326 2625875.0 421.999146 6328.0 422.128571 36333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122597 PEPMASS=420.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O3S/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JWZYZUJEMRTMCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122597 SCANS=20162 50.92363 2758.0 56.912109 2373.0 57.975159 127880.0 57.978321 6254.0 58.265862 2788.0 63.445789 2885.0 65.014038 176151.0 65.998077 94939.0 66.001762 5302.0 66.760651 4028.0 68.013802 15596.0 73.973473 2917.0 87.223343 2912.0 92.025253 95328.0 92.403099 4297.0 93.00943 7234.0 96.986237 3850.0 118.687477 3495.0 135.031189 3129.0 136.248825 3428.0 146.024948 17797.0 150.604111 2787.0 155.061462 1002454.0 156.057098 18992.0 177.996857 71757.0 179.0047 49485.0 182.072006 48087.0 187.033035 35576.0 194.028 122415.0 197.059479 77687.0 198.067337 28810.0 209.476273 10341.0 214.044098 6961.0 225.078186 847788.0 228.023331 23659.0 228.061462 3423.0 236.071014 10506.0 241.073593 17153.0 255.034607 269290.0 256.042297 372336.0 257.05011 209030.0 264.063477 4125.0 269.050262 34886.0 271.065765 67198.0 297.044342 72759.0 330.099609 43792.0 346.131836 53124.0 377.110138 3381.0 420.113373 585983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122598 PEPMASS=444.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O3S/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JWZYZUJEMRTMCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122598 SCANS=20163 60.526371 3024.0 92.393044 3175.0 128.008621 2866.0 249.074448 3870.0 279.030487 155806.0 280.038788 33970.0 321.04129 21610.0 342.737488 2762.0 418.058838 3032.0 444.109497 3713129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122599 PEPMASS=841.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O3S/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JWZYZUJEMRTMCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122599 SCANS=20164 82.221626 3230.0 87.774101 3712.0 104.302177 4145.0 155.061081 41361.0 225.077698 35726.0 253.665649 3806.0 255.034531 6333.0 256.042572 20994.0 257.051819 5313.0 420.112579 91249.0 422.785706 4376.0 830.695435 3542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122600 PEPMASS=266.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-formyl-2-methoxyphenyl morpholine-4-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OC(=O)N1CCOCC1 INCHI=InChI=1S/C13H15NO5/c1-17-12-8-10(9-15)2-3-11(12)19-13(16)14-4-6-18-7-5-14/h2-3,8-9H,4-7H2,1H3 INCHIAUX=BDDRVKWDFUPFJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122600 SCANS=20165 60.044868 62030.0 66.771423 2859.0 68.172821 3321.0 70.029114 2726007.0 72.044693 24693.0 83.752838 2584.0 86.433998 2850.0 88.03936 13656.0 91.05471 3903.0 108.933792 2640.0 111.055054 15206.0 114.054939 3488712.0 119.828903 3127.0 183.355576 2976.0 266.10141 121013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122601 PEPMASS=468.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthylmethyl)indolin-2-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1OC INCHI=InChI=1S/C29H25NO5/c1-34-26-15-14-20(16-27(26)35-2)25(31)17-29(33)23-12-5-6-13-24(23)30(28(29)32)18-21-10-7-9-19-8-3-4-11-22(19)21/h3-16,33H,17-18H2,1-2H3 INCHIAUX=WVPSPPUZWZTNKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122601 SCANS=20166 51.02343 5368.0 52.54073 2648.0 53.039139 51740.0 65.038841 6428.0 66.046806 30898.0 68.997437 5356.0 69.033653 3390.0 77.038963 5021.0 79.018051 4820.0 79.054497 98750.0 81.033752 4771.0 81.070091 16616.0 82.041451 3054.0 82.391167 2492.0 92.025742 5705.0 94.041473 65667.0 95.049217 13107.0 98.036293 10728.0 102.697327 2834.0 104.275848 3566.0 105.033058 5605.0 107.049156 6361.0 109.028503 26760.0 109.064728 57646.0 111.007828 13695.0 121.02877 11485.0 122.036201 69575.0 126.03093 31696.0 141.056641 6380.0 141.069824 113989.0 146.119797 2728.0 154.026291 5191.0 155.070389 57128.0 165.054596 1681224.0 181.085327 4124.0 208.168243 13675.0 262.992218 2830.0 284.064606 2747.0 294.110809 3472.0 322.106476 4809.0 450.168091 3224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122602 PEPMASS=490.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(naphthylmethyl)indolin-2-o ne CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1OC INCHI=InChI=1S/C29H25NO5/c1-34-26-15-14-20(16-27(26)35-2)25(31)17-29(33)23-12-5-6-13-24(23)30(28(29)32)18-21-10-7-9-19-8-3-4-11-22(19)21/h3-16,33H,17-18H2,1-2H3 INCHIAUX=WVPSPPUZWZTNKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122602 SCANS=20167 66.741638 3088.0 71.390282 2488.0 80.873802 2423.0 82.875183 3436.0 83.103081 3203.0 136.20929 2836.0 141.069244 5094.0 199.051178 2785.0 220.62912 2595.0 310.083221 673235.0 328.095581 4880.0 351.109161 29073.0 375.926819 2626.0 404.247284 2730.0 432.696106 2913.0 472.592041 2717.0 490.161865 369810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122603 PEPMASS=530.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-[4-(phenylcarb onyl)piperazinyl]ethan-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(C(=O)c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H28ClN3O4/c1-20-25(19-28(35)32-14-16-33(17-15-32)29(36)21-6-4-3-5-7-21)26-18-24(38-2)12-13-27(26)34(20)30(37)22-8-10-23(31)11-9-22/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=HCJZFFIWRCBJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122603 SCANS=20168 50.015541 31271.0 50.21413 3186.0 51.023449 127389.0 53.002659 3311.0 53.039009 22991.0 55.018261 18123.0 60.984341 5383.0 62.96357 4264.0 67.357689 3969.0 74.015213 6596.0 75.023079 39393.0 79.018089 46062.0 81.250076 3193.0 86.999771 261838.0 88.978912 3792.0 91.718384 3072.0 93.033928 3411.0 95.04911 7185.0 98.036613 4079.0 105.033409 409178.0 110.999207 30007.0 111.043938 8350.0 114.99437 27919.0 125.015503 25092.0 129.009842 88802.0 138.994476 4197716.0 139.004913 188649.0 148.075943 5189.0 159.067108 4068.0 174.091248 46223.0 191.117645 66153.0 200.07077 16821.0 218.080688 21169.0 218.101212 4430.0 219.103699 4149.0 234.09079 52745.0 246.090485 17161.0 247.098465 13736.0 248.10672 19761.0 249.114105 6322.0 252.057465 15250.0 253.065445 3781.0 254.036575 4833.0 254.073441 8563.0 261.078552 15844.0 262.085815 64689.0 268.051453 31935.0 269.060211 5856.0 276.101471 22910.0 277.110046 13673.0 278.119293 5460.0 280.053802 15143.0 281.060059 32498.0 282.031342 146133.0 282.067322 40771.0 284.081818 4254.0 294.068329 6170.0 296.046448 156140.0 297.05423 100368.0 312.07782 1957551.0 325.039093 4520.0 340.071869 57204.0 388.758362 4836.0 390.179169 4302.0 416.103516 18728.0 418.457825 3649.0 448.870575 4471.0 530.183716 243479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122604 PEPMASS=552.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-[4-(phenylcarb onyl)piperazinyl]ethan-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(C(=O)c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H28ClN3O4/c1-20-25(19-28(35)32-14-16-33(17-15-32)29(36)21-6-4-3-5-7-21)26-18-24(38-2)12-13-27(26)34(20)30(37)22-8-10-23(31)11-9-22/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=HCJZFFIWRCBJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122604 SCANS=20169 64.9776 3499.0 66.752403 4306.0 68.72728 2962.0 70.184998 2928.0 118.790413 3116.0 137.543396 3455.0 278.521362 3197.0 327.70224 3561.0 483.551697 3549.0 552.165405 5119777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122605 PEPMASS=574.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-[4-(phenylcarb onyl)piperazinyl]ethan-1-one CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(C(=O)c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H28ClN3O4/c1-20-25(19-28(35)32-14-16-33(17-15-32)29(36)21-6-4-3-5-7-21)26-18-24(38-2)12-13-27(26)34(20)30(37)22-8-10-23(31)11-9-22/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=HCJZFFIWRCBJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122605 SCANS=20170 53.92662 2815.0 55.568821 2484.0 58.140129 2583.0 60.559589 2977.0 61.988281 2433.0 75.333588 2732.0 118.694397 3326.0 136.251907 2864.0 154.9897 3905.0 163.728455 2896.0 224.136932 3140.0 230.628296 3062.0 369.911133 3434.0 390.18454 2997.0 394.880249 2644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122606 PEPMASS=564.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-1-[4-(phenylcarb onyl)piperazinyl]ethan-1-one CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)N1CCN(C(=O)c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C30H28ClN3O4/c1-20-25(19-28(35)32-14-16-33(17-15-32)29(36)21-6-4-3-5-7-21)26-18-24(38-2)12-13-27(26)34(20)30(37)22-8-10-23(31)11-9-22/h3-13,18H,14-17,19H2,1-2H3 INCHIAUX=HCJZFFIWRCBJKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122606 SCANS=20171 56.50668 2519.0 67.26725 2669.0 67.532768 2491.0 87.121063 3500.0 90.896568 3011.0 93.028954 2584.0 104.308662 2609.0 156.989136 3048.0 196.590546 2551.0 252.953766 2903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122607 PEPMASS=469.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-car bolin-2-yl)]prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C29H28N2O4/c1-33-21-12-10-20(11-13-21)29-28-23(22-6-4-5-7-24(22)30-28)16-17-31(29)27(32)15-9-19-8-14-25(34-2)26(18-19)35-3/h4-15,18,29-30H,16-17H2,1-3H3/b15-9+ INCHIAUX=MMXRVDKVOINEFC-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122607 SCANS=20172 51.506168 2655.0 51.779381 2679.0 79.05442 14756.0 91.054176 20238.0 91.782677 3458.0 92.363312 2989.0 102.046303 3721.0 103.054222 35594.0 105.033386 12060.0 105.069763 40268.0 109.064522 3634.0 115.053864 6460.0 117.069672 6528.0 118.041458 11776.0 118.632622 2729.0 119.049049 32179.0 120.056877 23178.0 121.064774 132196.0 123.672691 3032.0 131.049103 5269.0 132.056747 63122.0 133.028275 30129.0 133.064636 38391.0 135.080444 13617.0 136.075592 53624.0 142.065155 3206.0 144.08075 199395.0 145.064575 21462.0 146.036331 13143.0 147.044327 22659.0 148.051773 205303.0 151.075012 5754.0 154.065018 4733.0 160.051743 55378.0 161.059036 14614.0 163.075226 586894.0 171.091492 155468.0 171.108246 4855.0 176.046768 57696.0 191.070129 1704942.0 209.071793 3715.0 218.096924 4307.0 230.096649 12758.0 235.09819 3260.0 246.090942 3840.0 247.098831 11104.0 250.122711 19464.0 262.122589 17323.0 264.649323 2954.0 269.50473 3329.0 279.148773 290787.0 283.133728 11663.0 334.142303 2975.0 361.153839 23672.0 469.212769 40566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122608 PEPMASS=513.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-car bolin-2-yl)]prop-2-en-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C29H28N2O4/c1-33-21-12-10-20(11-13-21)29-28-23(22-6-4-5-7-24(22)30-28)16-17-31(29)27(32)15-9-19-8-14-25(34-2)26(18-19)35-3/h4-15,18,29-30H,16-17H2,1-3H3/b15-9+ INCHIAUX=MMXRVDKVOINEFC-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122608 SCANS=20173 50.469349 2878.0 62.397469 2572.0 63.804531 2414.0 77.297157 2532.0 78.506409 2412.0 104.95359 4658.0 118.65789 3343.0 147.512802 2965.0 162.827408 2865.0 232.07692 197211.0 233.084732 143120.0 240.930649 3097.0 248.108643 25323.0 261.105011 5050.0 294.976868 3718.0 303.828064 2869.0 461.730408 3012.0 467.197845 164809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122609 PEPMASS=491.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-car bolin-2-yl)]prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C29H28N2O4/c1-33-21-12-10-20(11-13-21)29-28-23(22-6-4-5-7-24(22)30-28)16-17-31(29)27(32)15-9-19-8-14-25(34-2)26(18-19)35-3/h4-15,18,29-30H,16-17H2,1-3H3/b15-9+ INCHIAUX=MMXRVDKVOINEFC-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122609 SCANS=20174 78.755783 2299.0 100.002457 2528.0 104.58149 2478.0 113.034767 2747.0 127.576637 2689.0 157.239807 2513.0 214.441772 2792.0 242.078384 179287.0 283.105347 12037.0 491.193512 724356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122610 PEPMASS=467.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-car bolin-2-yl)]prop-2-en-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1 INCHI=InChI=1S/C29H28N2O4/c1-33-21-12-10-20(11-13-21)29-28-23(22-6-4-5-7-24(22)30-28)16-17-31(29)27(32)15-9-19-8-14-25(34-2)26(18-19)35-3/h4-15,18,29-30H,16-17H2,1-3H3/b15-9+ INCHIAUX=MMXRVDKVOINEFC-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122610 SCANS=20175 67.347748 2873.0 70.328323 2596.0 82.395203 4132.0 87.880447 3648.0 92.375793 3602.0 93.034012 4842.0 115.79702 2957.0 134.898224 2821.0 160.01622 5307.0 167.061005 15262.0 175.039749 4809.0 204.081589 11761.0 208.824112 12901.0 218.060135 6025.0 231.068634 47653.0 232.076691 1890210.0 233.084457 725450.0 234.091721 4214.0 244.077667 4827.0 248.108139 569179.0 259.086884 11954.0 260.096344 6040.0 261.103271 38975.0 266.984741 5181.0 275.119019 15739.0 311.076965 3581.0 330.099335 5145.0 467.197845 772601.0 472.670654 3357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122611 PEPMASS=378.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(Cl)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-22-14-13(15(24)19-8-18-14)21-16(22)25-7-12(23)20-11-6-4-5-10(17)9(11)2/h4-6,8H,3,7H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=LGVSMVRZTMSFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122611 SCANS=20176 58.995499 19744.0 60.533379 3644.0 73.947403 3606.0 91.054428 3549.0 100.77446 2882.0 104.277893 3239.0 108.981827 2868.0 110.034447 3855.0 110.047989 3774.0 118.065193 7491.0 119.07309 14613.0 120.055946 4324.0 124.050873 6858.0 125.0158 6017.0 126.011803 5095.0 130.064835 14062.0 136.04982 3694.0 137.045715 321780.0 139.927246 3159.0 140.026978 16332.0 141.034775 3150.0 147.067734 44091.0 148.05043 5216.0 149.045883 37636.0 150.053482 7089.0 151.061218 54771.0 152.026932 33584.0 153.010925 4196.0 153.023193 6266.0 154.006912 50644.0 154.041519 70134.0 161.045578 12347.0 163.061325 5484.0 164.025894 16656.0 164.068634 4894.0 165.034134 30113.0 165.076828 7297.0 167.002258 12981.0 168.00856 6970.0 168.022797 84874.0 168.812103 3057.0 169.018311 12150.0 172.01741 6232.0 175.044815 5855.0 175.061325 129970.0 176.06955 31120.0 177.022797 4966.0 177.077545 3915.0 180.021103 18595.0 181.0177 1407488.0 195.033401 547591.0 196.041428 5992.0 197.048721 3806.0 209.01265 69240.0 209.048904 1142788.0 227.058868 7003.0 228.652908 2903.0 236.057983 4646.0 237.043701 2347045.0 250.076843 21875.0 360.068146 7253.0 378.077515 97162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122612 PEPMASS=376.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(Cl)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-22-14-13(15(24)19-8-18-14)21-16(22)25-7-12(23)20-11-6-4-5-10(17)9(11)2/h4-6,8H,3,7H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=LGVSMVRZTMSFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122612 SCANS=20177 57.975071 22054.0 62.44965 2333.0 65.01403 6116.0 65.998154 3334.0 69.593086 2580.0 78.428383 2901.0 82.397842 2914.0 92.025436 6187.0 92.381157 3163.0 93.0457 40361.0 104.290154 2338.0 116.492844 2776.0 118.655022 3335.0 122.252899 2937.0 123.997551 11597.0 134.024139 4804.0 135.031219 197676.0 137.005341 3998.0 138.012924 4654.0 152.029022 43556.0 161.047043 16642.0 163.062576 184182.0 165.022156 12960.0 165.996033 18774.0 166.044403 12872.0 167.003326 114877.0 167.731842 3177.0 176.017578 61180.0 179.002457 230056.0 179.057205 32358.0 183.914093 3255.0 184.000046 4371.0 193.019455 5266.0 194.026855 369754.0 195.034653 662671.0 207.033859 19748.0 209.050369 72393.0 211.994354 94539.0 235.029694 73822.0 257.914185 3129.0 274.050232 29286.0 302.081665 63963.0 333.058746 6232.0 376.064026 326906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122613 PEPMASS=400.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-ethyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(O)=Nc2cccc(Cl)c2C)nc2c(O)ncnc21 INCHI=InChI=1S/C16H16ClN5O2S/c1-3-22-14-13(15(24)19-8-18-14)21-16(22)25-7-12(23)20-11-6-4-5-10(17)9(11)2/h4-6,8H,3,7H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=LGVSMVRZTMSFFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122613 SCANS=20178 65.337379 2384.0 84.467903 2507.0 92.372276 3607.0 104.281708 2354.0 166.826462 2597.0 218.02272 34562.0 223.29274 2948.0 229.378967 2875.0 259.025085 5736.0 266.953857 2922.0 400.059875 2101976.0 418.249756 2680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122614 PEPMASS=466.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-fluorophenyl)methyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol -3-yl}acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCc1ccccc1F)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C26H21ClFNO4/c1-16-21(14-25(30)33-15-18-5-3-4-6-23(18)28)22-13-20(32-2)11-12-24(22)29(16)26(31)17-7-9-19(27)10-8-17/h3-13H,14-15H2,1-2H3 INCHIAUX=SQNZCGJOVDFXQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122614 SCANS=20179 50.015671 44162.0 51.023472 130672.0 53.443661 2771.0 53.537399 2937.0 54.253132 3011.0 55.018509 8037.0 57.014011 5895.0 59.029411 4031.0 60.984371 5128.0 62.96352 4901.0 70.597504 3512.0 72.983887 3750.0 73.949448 3011.0 74.015427 5262.0 74.708618 3393.0 75.023163 52504.0 79.01815 52912.0 82.394409 3612.0 83.029442 84359.0 86.99984 357633.0 93.033478 5408.0 94.041443 5071.0 109.044853 2077631.0 110.999023 32084.0 111.044067 17683.0 114.994453 34072.0 129.010208 126616.0 135.431976 3442.0 138.571823 5973.0 138.994537 5582687.0 139.005035 268954.0 139.419785 4216.0 139.998032 45807.0 150.07132 20824.0 158.060211 14458.0 173.083725 24787.0 174.090851 5305.0 183.912033 4136.0 186.091461 34727.0 201.078339 18802.0 225.094086 19752.0 236.088394 3480.0 250.103699 4860.0 252.081894 4683.0 253.088943 3851.0 266.097443 13968.0 267.10498 5710.0 268.112885 67743.0 282.12854 605708.0 310.12326 70351.0 312.078094 52870.0 313.08136 15996.0 356.067932 3779.0 357.075073 40239.0 370.080109 4643.0 420.113068 22038.0 466.121094 128940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122615 PEPMASS=488.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-fluorophenyl)methyl 2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol -3-yl}acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(=O)OCc1ccccc1F)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C26H21ClFNO4/c1-16-21(14-25(30)33-15-18-5-3-4-6-23(18)28)22-13-20(32-2)11-12-24(22)29(16)26(31)17-7-9-19(27)10-8-17/h3-13H,14-15H2,1-2H3 INCHIAUX=SQNZCGJOVDFXQL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122615 SCANS=20180 73.942032 3062.0 76.928162 5195.0 83.029381 14634.0 87.265533 2413.0 104.268784 3826.0 109.044861 225032.0 110.048103 39304.0 118.632317 2709.0 138.994614 5762.0 140.991623 16639.0 203.340561 2492.0 488.104034 1303336.0 593.082336 3066.0 597.576965 2720.0 866.137878 5813.0 867.145874 5666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122616 PEPMASS=422.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,3-dichlorophenyl)azamethylene]-5-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-y l))methylene]-1,3-thiazolidin-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3cccc(Cl)c3Cl)N=C2O)cc2c1OCO2 INCHI=InChI=1S/C18H12Cl2N2O4S/c1-24-12-5-9(6-13-16(12)26-8-25-13)7-14-17(23)22-18(27-14)21-11-4-2-3-10(19)15(11)20/h2-7H,8H2,1H3,(H,21,22,23)/b14-7+ INCHIAUX=DQBIKQQAYUZUQR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122616 SCANS=20181 53.03904 3808.0 65.038887 19681.0 66.739037 3283.0 78.738312 3260.0 79.054337 55498.0 82.064323 2802.0 82.395538 4091.0 89.003662 2891.0 89.038582 19708.0 91.0541 21794.0 92.371727 3892.0 97.010269 5037.0 106.06411 3075.0 107.048866 227028.0 108.00238 18006.0 109.01049 62646.0 109.064453 4460.0 110.017754 4498.0 117.033157 3746.0 118.040802 21848.0 119.048233 5725.0 121.010361 48352.0 123.026108 169093.0 123.994438 13136.0 132.96048 18419.0 133.010361 18253.0 133.027725 31202.0 134.059509 4221.0 135.043732 73868.0 135.997482 117892.0 137.005295 18520.0 138.013016 15164.0 138.994415 33588.0 145.02803 3392.0 146.035614 13918.0 147.044083 5486.0 147.723633 3246.0 148.050888 6481.0 149.00528 60716.0 150.012802 6818.0 151.020859 1099766.0 152.013214 178620.0 153.036194 12695.0 159.970978 122791.0 161.017319 24681.0 162.031036 11823.0 162.05481 12260.0 163.038742 11261.0 163.992142 29225.0 165.000946 10272.0 165.05426 492688.0 166.00798 67878.0 166.03154 6149.0 167.015854 5826.0 175.038223 31245.0 175.812241 3605.0 176.017624 11841.0 176.046448 375079.0 176.999832 45349.0 178.008087 23351.0 179.015717 959229.0 181.030487 12518.0 184.965714 7656.0 186.981934 386292.0 187.966858 4592.0 188.999435 6760.0 189.017487 91829.0 190.049301 18922.0 192.995178 5789.0 194.002792 419062.0 194.023148 16010.0 195.01062 6801.0 203.033722 39653.0 203.943008 5277.0 204.011292 16274.0 204.994568 16893.0 205.037018 5328.0 206.00267 33299.0 206.023209 5112.0 207.010468 157535.0 208.01857 15696.0 209.026062 375978.0 209.998581 4427.0 212.960846 45253.0 218.995697 4747.0 219.981598 7720.0 221.012863 5698.0 221.997543 54017.0 232.004547 6654.0 234.021881 4134.0 235.005844 61281.0 237.020615 30299.0 246.991135 4045.0 314.998505 4802.0 331.00351 5968.0 349.967468 23673.0 364.986877 4660.0 373.003052 12413.0 407.97522 5354.0 422.995392 2834098.0 431.703674 3312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122617 PEPMASS=420.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,3-dichlorophenyl)azamethylene]-5-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-y l))methylene]-1,3-thiazolidin-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3cccc(Cl)c3Cl)N=C2O)cc2c1OCO2 INCHI=InChI=1S/C18H12Cl2N2O4S/c1-24-12-5-9(6-13-16(12)26-8-25-13)7-14-17(23)22-18(27-14)21-11-4-2-3-10(19)15(11)20/h2-7H,8H2,1H3,(H,21,22,23)/b14-7+ INCHIAUX=DQBIKQQAYUZUQR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122617 SCANS=20182 50.432251 3211.0 54.41148 2888.0 57.97509 20701.0 68.995247 3682.0 71.360062 2535.0 84.352654 2785.0 92.402931 3271.0 94.264732 2667.0 102.949608 2694.0 113.014526 12210.0 120.9617 14758.0 148.956619 30986.0 148.991074 305283.0 184.967804 2431564.0 208.894958 2919.0 216.944489 5644.0 242.987152 3256.0 266.98587 4366.0 284.932129 12198.0 304.982727 4861.0 354.981232 5978.0 420.981659 316434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122618 PEPMASS=444.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,3-dichlorophenyl)azamethylene]-5-[(7-methoxy(2H-benzo[d]1,3-dioxolen-5-y l))methylene]-1,3-thiazolidin-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2SC(=Nc3cccc(Cl)c3Cl)N=C2O)cc2c1OCO2 INCHI=InChI=1S/C18H12Cl2N2O4S/c1-24-12-5-9(6-13-16(12)26-8-25-13)7-14-17(23)22-18(27-14)21-11-4-2-3-10(19)15(11)20/h2-7H,8H2,1H3,(H,21,22,23)/b14-7+ INCHIAUX=DQBIKQQAYUZUQR-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122618 SCANS=20183 60.307739 2235.0 66.378281 2473.0 77.844017 2155.0 90.529663 2486.0 129.274246 2461.0 314.449738 2422.0 444.977478 502907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122619 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-indol-3-yl-N-[2-(4-methoxyphenyl)-isopropyl]-2-oxoacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H20N2O3/c1-13(11-14-7-9-15(25-2)10-8-14)22-20(24)19(23)17-12-21-18-6-4-3-5-16(17)18/h3-10,12-13,21H,11H2,1-2H3,(H,22,24) INCHIAUX=DDSGNUIFEUHDGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122619 SCANS=20184 53.039051 3280.0 65.038979 18188.0 84.959549 3666.0 89.038712 6530.0 91.054237 71995.0 92.049553 3019.0 93.069817 26173.0 94.041199 4492.0 106.041237 6476.0 108.057037 5242.0 109.064667 16668.0 115.053581 3452.0 116.049339 52482.0 117.069763 5922.0 118.064987 44340.0 121.064659 1133495.0 124.051582 6363.0 132.044006 3767.0 134.073044 15681.0 136.2061 3689.0 144.044235 1512101.0 149.095917 997857.0 166.122589 66751.0 172.576813 2857.0 192.101929 14292.0 232.567749 2691.0 337.152863 13663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122620 PEPMASS=335.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-indol-3-yl-N-[2-(4-methoxyphenyl)-isopropyl]-2-oxoacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H20N2O3/c1-13(11-14-7-9-15(25-2)10-8-14)22-20(24)19(23)17-12-21-18-6-4-3-5-16(17)18/h3-10,12-13,21H,11H2,1-2H3,(H,22,24) INCHIAUX=DDSGNUIFEUHDGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122620 SCANS=20185 68.995178 2723.0 82.412827 3287.0 92.394028 3406.0 108.990227 2785.0 116.050568 1199796.0 132.990295 3328.0 144.045425 10670.0 151.407471 2776.0 157.998352 3054.0 185.375183 2230.0 209.962173 4558.0 213.066925 3938.0 228.989365 5032.0 266.98584 3204.0 293.907379 2626.0 294.980316 5281.0 314.986206 3251.0 334.979279 17644.0 335.140045 486265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122621 PEPMASS=359.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-indol-3-yl-N-[2-(4-methoxyphenyl)-isopropyl]-2-oxoacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H20N2O3/c1-13(11-14-7-9-15(25-2)10-8-14)22-20(24)19(23)17-12-21-18-6-4-3-5-16(17)18/h3-10,12-13,21H,11H2,1-2H3,(H,22,24) INCHIAUX=DDSGNUIFEUHDGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122621 SCANS=20186 53.36726 2035.0 65.265846 2148.0 82.393631 2456.0 92.371231 3361.0 106.261673 2305.0 121.48867 2478.0 136.205093 2520.0 148.878372 2322.0 157.963776 2720.0 212.170425 2301.0 222.361938 2736.0 359.135773 548019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122622 PEPMASS=371.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-indol-3-yl-N-[2-(4-methoxyphenyl)-isopropyl]-2-oxoacetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H20N2O3/c1-13(11-14-7-9-15(25-2)10-8-14)22-20(24)19(23)17-12-21-18-6-4-3-5-16(17)18/h3-10,12-13,21H,11H2,1-2H3,(H,22,24) INCHIAUX=DDSGNUIFEUHDGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122622 SCANS=20187 63.89201 2083.0 68.446587 2193.0 68.995628 3709.0 70.130501 2294.0 73.344261 2050.0 73.968658 2574.0 82.411079 2438.0 92.995789 3213.0 116.05056 78634.0 134.658997 2160.0 138.824524 2108.0 157.998489 2802.0 174.042404 2317.0 209.140793 3252.0 216.990158 2670.0 252.541077 2403.0 254.986115 4209.0 266.988373 4917.0 304.982666 20917.0 330.984467 2707.0 335.140503 51987.0 370.973755 24357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122623 PEPMASS=370.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=NC1CCCC1 INCHI=InChI=1S/C18H19N5O2S/c24-14(21-12-6-4-5-7-12)10-26-18-22-15-16(19-11-20-17(15)25)23(18)13-8-2-1-3-9-13/h1-3,8-9,11-12H,4-7,10H2,(H,21,24)(H,19,20,25) INCHIAUX=VWMLCJAKAZDJBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122623 SCANS=20188 58.029072 5748.0 69.070229 21933.0 80.408867 3016.0 81.070198 2521.0 84.080772 4818.0 89.642662 2952.0 90.000816 18436.0 94.020363 3218.0 98.096237 3679.0 126.220428 2913.0 143.05983 3363.0 144.045486 4127.0 148.021332 59229.0 150.036758 6123.0 152.258286 2966.0 155.060013 3901.0 157.950073 3583.0 158.072128 3423.0 161.015961 4861.0 170.071091 12751.0 175.032501 68482.0 176.016388 48263.0 179.027542 22652.0 188.027344 14473.0 198.065979 306169.0 199.073578 60430.0 202.043213 65735.0 203.027023 11260.0 216.022263 183584.0 223.061707 5901.0 224.067963 30313.0 230.037994 1388177.0 239.038605 11800.0 243.033112 233077.0 244.041138 61714.0 248.048035 66499.0 257.048676 1299846.0 269.239899 3096.0 284.059265 18197.0 285.043549 1978845.0 370.132263 203647.0 370.186096 5938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122624 PEPMASS=368.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=NC1CCCC1 INCHI=InChI=1S/C18H19N5O2S/c24-14(21-12-6-4-5-7-12)10-26-18-22-15-16(19-11-20-17(15)25)23(18)13-8-2-1-3-9-13/h1-3,8-9,11-12H,4-7,10H2,(H,21,24)(H,19,20,25) INCHIAUX=VWMLCJAKAZDJBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122624 SCANS=20189 51.0863 2500.0 57.975189 60998.0 60.483189 2555.0 65.014091 134032.0 65.998093 69900.0 66.747131 3185.0 68.013924 16148.0 69.009163 3753.0 76.796509 2455.0 88.68042 2588.0 92.025253 105013.0 93.009323 13548.0 99.449928 2913.0 130.059265 2481.0 134.316299 2494.0 135.031433 5518.0 141.045868 859081.0 142.041138 10965.0 168.056656 19748.0 177.797684 2678.0 183.043732 51105.0 184.051376 26792.0 211.062637 678858.0 214.008499 23392.0 214.043533 4182.0 222.054657 5025.0 227.05632 3424.0 241.018967 265171.0 242.026749 411133.0 243.034363 28893.0 250.049332 3445.0 255.035019 20617.0 257.05069 22549.0 283.028809 21303.0 294.134979 3264.0 368.118652 448723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122625 PEPMASS=392.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-cyclopentyl-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=NC1CCCC1 INCHI=InChI=1S/C18H19N5O2S/c24-14(21-12-6-4-5-7-12)10-26-18-22-15-16(19-11-20-17(15)25)23(18)13-8-2-1-3-9-13/h1-3,8-9,11-12H,4-7,10H2,(H,21,24)(H,19,20,25) INCHIAUX=VWMLCJAKAZDJBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122625 SCANS=20190 63.312988 2382.0 68.215553 2812.0 82.58329 2552.0 94.986977 2767.0 97.186447 2712.0 106.062576 4815.0 157.951599 2867.0 185.377548 2745.0 187.565704 2852.0 235.058884 5425.0 265.014801 67973.0 266.022827 29278.0 289.360382 2536.0 307.024506 21471.0 379.314789 2962.0 392.114441 1963116.0 394.136688 2880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122626 PEPMASS=165.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1s,4r)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(C(=O)O)C(=O)C2 INCHI=InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1 INCHIAUX=WDODWBQJVMBHCO-LDWIPMOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122626 SCANS=20191 53.002628 3714.0 53.039181 18742.0 55.018372 60714.0 55.05471 82596.0 56.552158 2967.0 56.965179 16220.0 57.033939 2905.0 57.070351 6993.0 59.049629 149784.0 60.46851 3040.0 65.038872 23469.0 67.054672 1214552.0 69.033867 126929.0 69.070267 266956.0 71.013313 22735.0 74.097618 2587.0 77.038544 3910.0 79.054497 120332.0 80.062286 3775.0 81.033783 400083.0 81.07016 278268.0 81.074371 3244.0 83.012863 5345.0 83.049271 16630.0 83.085831 26134.0 91.054367 210121.0 92.378868 4528.0 93.07003 581721.0 95.012749 18762.0 95.049278 165542.0 95.085663 1684967.0 97.028458 170815.0 97.034073 3223.0 97.03569 3238.0 97.057861 5262.0 97.064796 103863.0 97.101112 16297.0 102.608551 2616.0 103.054161 3993.0 105.069878 124407.0 107.049118 17215.0 107.085472 135273.0 109.028473 40421.0 109.064827 236144.0 109.101219 1185398.0 111.043961 4295.0 117.069939 34163.0 119.085571 285242.0 121.064751 247280.0 121.101227 28980.0 122.072197 5200.0 123.044281 57049.0 123.080406 1333566.0 127.038803 14013.0 127.075287 6205.0 136.20546 4026.0 137.096115 396340.0 141.055023 5125.0 147.080444 56679.0 148.067368 3217.0 150.067307 11970.0 165.090988 576985.0 183.101501 239026.0 213.76181 3011.0 275.233154 3029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122627 PEPMASS=205.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1s,4r)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(C(=O)O)C(=O)C2 INCHI=InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1 INCHIAUX=WDODWBQJVMBHCO-LDWIPMOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122627 SCANS=20192 56.96537 2389.0 66.665894 2140.0 69.767578 2368.0 75.441727 2173.0 81.532089 2236.0 82.394218 2421.0 84.571709 2030.0 92.89357 2125.0 104.275841 2497.0 105.637428 2162.0 117.208611 2466.0 145.101669 3052.0 149.022537 8574.0 153.575745 2202.0 155.698837 2277.0 205.083435 1963802.0 211.587479 3340.0 220.613007 2981.0 222.199081 2430.0 223.094101 12951.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122628 PEPMASS=181.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1s,4r)-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CCC1(C(=O)O)C(=O)C2 INCHI=InChI=1S/C10H14O3/c1-9(2)6-3-4-10(9,8(12)13)7(11)5-6/h6H,3-5H2,1-2H3,(H,12,13)/t6-,10+/m1/s1 INCHIAUX=WDODWBQJVMBHCO-LDWIPMOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122628 SCANS=20193 56.965271 1936.0 65.492767 2085.0 67.018509 17639.0 68.995308 22118.0 69.034233 4354.0 73.964592 3314.0 86.986122 14436.0 91.216019 2200.0 92.993668 83689.0 93.000427 3037.0 95.050201 2999.0 104.300087 2681.0 105.261833 2383.0 112.985519 39139.0 118.67437 2322.0 119.086594 27034.0 121.065643 14965.0 123.101624 2156.0 135.081024 4021.0 136.229309 2526.0 136.983627 112937.0 137.097229 315337.0 153.055862 21926.0 180.972595 19163.0 181.087112 237208.0 215.327942 2412.0 222.689468 2298.0 254.586609 2201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122629 PEPMASS=433.874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-tyrosine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(O)c(I)c1)C(=O)O INCHI=InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 INCHIAUX=NYPYHUZRZVSYKL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122629 SCANS=20194 53.039459 115758.0 65.039223 621140.0 72.754692 84341.0 79.05481 1933479.0 80.050377 106056.0 89.039261 928671.0 91.055031 180208.0 92.049454 138150.0 93.034157 682766.0 105.057869 205929.0 106.065552 2815390.0 107.049538 5421460.0 117.03373 121884.0 117.057899 862693.0 118.040657 98158.0 121.052673 136326.0 133.05217 2862703.0 134.060135 7192484.0 135.043716 121165.0 145.028275 382231.0 157.99144 124234.0 163.038574 145134.0 202.003143 106036.0 217.480682 88988.0 219.937988 5876864.0 232.945404 2360094.0 233.953445 5620861.0 243.937515 3130996.0 243.961746 276667.0 244.94574 117545.0 245.945129 140333.0 246.923523 988662.0 247.933121 682847.0 259.956421 2618619.0 259.985321 138197.0 260.940247 1311074.0 260.964935 16084875.0 261.948456 1112026.0 271.932739 1807789.0 272.940277 561375.0 288.935242 1253169.0 289.943146 9637994.0 370.841583 973030.0 374.837189 2764630.0 387.868744 31508660.0 398.837463 512038.0 416.847443 8081336.0 433.874115 8955084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122630 PEPMASS=431.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-tyrosine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cc(I)c(O)c(I)c1)C(=O)O INCHI=InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 INCHIAUX=NYPYHUZRZVSYKL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122630 SCANS=20195 54.891689 38438.0 74.47702 35494.0 92.391068 48074.0 121.034111 41023.0 126.905197 41050164.0 136.232727 40238.0 182.423172 39058.0 208.119705 214831.0 244.947083 646492.0 245.564163 37886.0 259.957764 1548904.0 331.483765 46492.0 344.829773 276426.0 357.167847 45928.0 357.837891 79618.0 358.841888 39570.0 370.843567 1464724.0 389.828064 278699.0 414.833649 178939.0 431.860046 6567107.0 443.408661 41585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122631 PEPMASS=411.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-[4-(2-methoxyphenyl)piperazinyl]ethan-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1CCN(C(=O)CSc2nc(O)c3ccccc3n2)CC1 INCHI=InChI=1S/C21H22N4O3S/c1-28-18-9-5-4-8-17(18)24-10-12-25(13-11-24)19(26)14-29-21-22-16-7-3-2-6-15(16)20(27)23-21/h2-9H,10-14H2,1H3,(H,22,23,27) INCHIAUX=QTUKEHGCYIIQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122631 SCANS=20196 52.971821 2607.0 53.039101 6706.0 58.065521 5499.0 70.065422 24178.0 77.038918 3590.0 83.575333 3532.0 92.366463 3227.0 94.065277 21709.0 104.049454 19128.0 105.033607 13854.0 114.44825 3354.0 117.057228 6353.0 118.065086 122534.0 118.07444 4463.0 118.638786 3630.0 119.072739 22354.0 120.044327 78534.0 120.080963 4504.0 121.052231 98738.0 121.062843 6326.0 122.059959 18582.0 123.067741 7462.0 132.044403 1938684.0 133.052368 23719.0 134.059845 14109.0 135.068375 21808.0 136.075623 39083.0 147.054657 11514.0 148.075729 30510.0 150.04007 6240.0 150.054932 468320.0 150.091293 568210.0 158.823456 3473.0 161.083939 3867.0 161.111786 3214.0 162.00119 14641.0 162.091446 11001.0 164.094131 12660.0 168.972961 3285.0 176.106873 5122.0 178.110413 4491.0 182.779922 3141.0 190.110184 35138.0 191.027206 479738.0 191.117645 39923.0 193.133484 2192973.0 219.02211 1199463.0 244.629501 3140.0 411.148254 99341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122632 PEPMASS=206.078 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-[4-(2-methoxyphenyl)piperazinyl]ethan-1-one CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1CCN(C(=O)CSc2nc(O)c3ccccc3n2)CC1 INCHI=InChI=1S/C21H22N4O3S/c1-28-18-9-5-4-8-17(18)24-10-12-25(13-11-24)19(26)14-29-21-22-16-7-3-2-6-15(16)20(27)23-21/h2-9H,10-14H2,1H3,(H,22,23,27) INCHIAUX=QTUKEHGCYIIQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122632 SCANS=20197 52.976662 2570.0 52.98724 2335.0 53.416431 2425.0 56.050041 6183.0 56.965389 9906.0 58.065609 16094.0 59.99054 5009.0 65.039162 2635.0 68.049911 12646.0 70.065483 23682.0 71.073357 5683.0 82.029099 10131.0 82.065727 3382.0 83.073067 5472.0 88.021744 33026.0 90.034081 6226.0 91.05455 13196.0 92.049583 14868.0 92.366386 3410.0 94.065308 13872.0 98.059837 4212.0 104.049316 15219.0 104.271843 3039.0 105.033707 4066.0 105.057732 5343.0 106.065163 10708.0 107.048813 3121.0 108.044632 20273.0 109.052361 16006.0 110.060143 14729.0 111.068077 2923.0 112.07563 17441.0 116.05294 48192.0 117.044617 2405.0 117.057472 25316.0 118.065109 59905.0 119.036652 9926.0 119.072861 13890.0 119.081909 2651.0 120.044411 299083.0 120.081207 3637.0 121.052689 62607.0 121.063744 4921.0 122.060768 7854.0 123.068161 27178.0 124.075706 20628.0 130.031982 2768.0 130.065277 6158.0 131.060242 5478.0 132.044418 566372.0 133.052658 52083.0 134.060074 55229.0 135.068466 21024.0 135.078491 3340.0 136.075851 100862.0 137.046814 20056.0 137.079117 3175.0 142.032013 2738.0 144.047668 17864.0 144.543839 18740.0 145.039459 48253.0 146.059799 3051.0 147.055283 17844.0 147.067703 4916.0 148.075668 56181.0 149.083664 20123.0 150.055008 150134.0 150.091385 248892.0 151.058685 5051.0 151.094681 10937.0 160.062714 3685.0 160.075653 10241.0 160.099838 11776.0 161.08374 4473.0 162.000809 67924.0 162.091324 17689.0 163.05011 5791.0 163.086075 4368.0 163.330139 3034.0 164.09407 3903.0 164.108109 3143.0 176.071075 3200.0 176.107666 11064.0 178.019592 125784.0 178.036041 8030.0 179.0271 58383.0 190.109772 3295.0 191.027283 171948.0 191.117676 27181.0 192.033112 16097.0 192.124969 5473.0 193.133484 621441.0 194.136688 34568.0 206.0784 101307.0 206.578857 12515.0 217.133835 18396.0 219.022217 419427.0 220.025177 23044.0 224.07399 10026.0 224.819016 2615.0 259.977112 2550.0 267.115631 11232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122633 PEPMASS=409.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-hydroxyquinazolin-2-ylthio)-1-[4-(2-methoxyphenyl)piperazinyl]ethan-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N1CCN(C(=O)CSc2nc(O)c3ccccc3n2)CC1 INCHI=InChI=1S/C21H22N4O3S/c1-28-18-9-5-4-8-17(18)24-10-12-25(13-11-24)19(26)14-29-21-22-16-7-3-2-6-15(16)20(27)23-21/h2-9H,10-14H2,1H3,(H,22,23,27) INCHIAUX=QTUKEHGCYIIQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122633 SCANS=20198 57.97522 99627.0 71.961472 2501.0 72.689781 2530.0 83.170387 2437.0 85.248337 2808.0 102.034851 14167.0 113.138634 2534.0 116.037804 3577.0 132.032455 4226.0 145.040787 375432.0 161.035767 4391.0 162.002151 4315.0 176.005798 4733.0 176.023132 10550.0 177.012543 32676.0 185.035706 17230.0 189.012909 713413.0 190.02066 113356.0 217.007767 716117.0 228.838181 2713.0 231.022995 3557.0 304.984528 11870.0 409.134552 478736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122634 PEPMASS=344.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-3-10-5-4-6-11(7-10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CSUYWGYADBZRLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122634 SCANS=20199 50.74091 2465.0 57.045181 3926.0 57.164478 2282.0 59.139408 2357.0 79.054482 10533.0 84.960022 4823.0 84.985809 11181.0 90.749947 3216.0 92.380493 3475.0 97.467712 2510.0 106.065163 58612.0 108.055496 4443.0 113.306183 2581.0 119.073189 3627.0 130.065109 14454.0 132.080841 3781.0 133.051636 13284.0 134.060089 27614.0 134.096283 42165.0 137.045898 31605.0 139.991745 6276.0 145.088287 21366.0 149.045929 43887.0 150.053635 49804.0 150.995941 11878.0 151.061539 129318.0 153.022812 3617.0 160.075958 13953.0 161.046082 5203.0 162.053726 26823.0 163.061325 50481.0 168.022415 33257.0 181.017899 430752.0 183.033478 3152.0 195.033585 1134871.0 213.043961 14914.0 222.044724 4629.0 223.028442 1327118.0 236.060577 12893.0 306.041229 2474.0 326.105621 3208.0 344.117981 29794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122635 PEPMASS=342.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-3-10-5-4-6-11(7-10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CSUYWGYADBZRLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122635 SCANS=20200 50.11322 2454.0 51.314289 3703.0 57.975151 31309.0 65.998177 15346.0 66.757591 3120.0 79.029892 71461.0 90.134354 2571.0 92.025017 2616.0 92.079247 2883.0 92.394814 3584.0 92.401428 2188.0 92.961693 2424.0 92.995087 2756.0 100.311012 2781.0 106.041077 39508.0 122.036217 4042.0 134.023285 53404.0 134.588745 2275.0 135.031281 3082.0 136.241699 2654.0 137.005219 4053.0 138.013016 35450.0 145.077057 5604.0 147.031281 24394.0 149.046661 573673.0 151.991837 3543.0 152.028198 19234.0 153.000031 3788.0 158.060913 105244.0 162.054489 2787.0 165.041214 10772.0 179.003082 169861.0 180.010925 917255.0 181.018723 303003.0 192.048523 47050.0 193.018372 30580.0 195.034256 86188.0 212.293533 2771.0 220.678207 3285.0 221.013092 59541.0 225.115906 3215.0 227.848923 2555.0 228.248962 2745.0 253.096085 5614.0 268.120178 74804.0 294.760742 3112.0 299.096405 4462.0 342.102783 382558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122636 PEPMASS=366.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O2S/c1-3-10-5-4-6-11(7-10)19-12(22)8-24-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=CSUYWGYADBZRLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122636 SCANS=20201 50.468689 2277.0 58.131241 2256.0 71.587418 3003.0 79.739563 2173.0 92.380318 3446.0 123.262932 2977.0 204.007141 28590.0 245.010452 13074.0 346.0672 2948.0 366.099487 1297051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122637 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,4-dihydroxybenzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)cc1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122637 SCANS=20202 55.157261 3184.0 56.931881 2842.0 58.991009 5004.0 64.998543 55689.0 65.03933 2902500.0 66.875771 3469.0 67.018608 1851692.0 68.995483 29534.0 91.73719 3318.0 92.369133 3256.0 96.076874 3180.0 106.207741 3131.0 108.022583 4010.0 108.732918 3186.0 108.989037 75686.0 109.029457 6315320.0 112.985542 20459.0 132.527206 2931.0 135.008575 3912.0 153.019196 3805146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122638 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,4-dihydroxybenzoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)cc1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) INCHIAUX=UIAFKZKHHVMJGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122638 SCANS=20203 51.94051 11699.0 55.934769 3275.0 56.96542 4119.0 58.96085 4874.0 67.935249 12370.0 68.997589 3680.0 72.937469 567876.0 73.076286 3931.0 81.033737 47734.0 81.069977 3914.0 83.930122 4629.0 90.947823 193155.0 96.020576 4234.0 108.49353 2513.0 108.958366 16777.0 111.008324 3300.0 111.043922 3807.0 113.963669 469821.0 117.935593 3264.0 118.636436 3716.0 118.943237 4389.0 119.950859 4458.0 124.936401 4859.0 131.974213 220317.0 132.784882 2312.0 137.023376 1767770.0 149.961472 5289.0 154.290176 2293.0 154.907379 3972.0 154.98996 16032.0 155.033798 247470.0 155.153702 17383.0 173.96106 2636.0 259.627838 2298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122639 PEPMASS=373.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]th iophene-3-carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC INCHI=InChI=1S/C19H22N2O4S/c1-24-13-9-8-11(10-14(13)25-2)18(23)21-19-16(17(20)22)12-6-4-3-5-7-15(12)26-19/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23) INCHIAUX=OBTRHSACGAHRDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122639 SCANS=20204 51.91098 2600.0 67.018631 3258.0 70.471832 2712.0 92.373978 4172.0 92.995667 3664.0 100.765152 2674.0 104.277748 3021.0 105.184196 2674.0 106.029716 12020.0 107.013802 3634.0 110.508102 2490.0 118.648048 3196.0 118.965591 3555.0 121.029243 2504.0 121.608421 2589.0 123.009102 5625.0 125.625252 2808.0 136.039764 3647.0 136.488785 3192.0 138.001709 4620.0 139.058609 31375.0 146.961197 42297.0 150.020203 8525.0 154.992508 6215.0 158.06105 68599.0 162.019958 3463.0 163.009613 5196.0 163.051849 3866.0 164.036453 10275.0 164.053802 41765.0 165.061676 199532.0 166.070053 35602.0 166.084991 4094.0 173.072052 19596.0 174.079773 192435.0 174.955444 30936.0 175.087433 58616.0 177.006836 6482.0 180.066284 70854.0 180.989044 4269.0 182.089371 2905.0 182.530609 2589.0 190.034256 4193.0 190.057068 26508.0 192.048798 512717.0 208.067474 138430.0 208.08989 5098.0 216.989212 11314.0 235.055313 15813.0 242.985809 6646.0 266.986877 12083.0 271.091095 29519.0 272.075531 4979.0 297.069 22049.0 299.08905 20139.0 300.070282 12535.0 304.913879 34403.0 304.982727 6661.0 308.972992 3195.0 311.086121 16786.0 312.058014 3760.0 314.086212 11329.0 325.064911 80508.0 329.098114 3331.0 330.118988 4243.0 332.973389 2883.0 334.816772 3019.0 339.07959 30566.0 340.089172 11507.0 343.075439 53715.0 352.983582 3537.0 355.112671 32562.0 357.091949 10555.0 358.099915 24650.0 373.122681 1681869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122640 PEPMASS=397.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]th iophene-3-carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC INCHI=InChI=1S/C19H22N2O4S/c1-24-13-9-8-11(10-14(13)25-2)18(23)21-19-16(17(20)22)12-6-4-3-5-7-15(12)26-19/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23) INCHIAUX=OBTRHSACGAHRDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122640 SCANS=20205 77.351997 2511.0 86.905884 2715.0 91.758331 2805.0 92.369438 2883.0 104.278084 3045.0 109.632874 2798.0 130.373825 2281.0 397.118988 1247563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122641 PEPMASS=375.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]th iophene-3-carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC INCHI=InChI=1S/C19H22N2O4S/c1-24-13-9-8-11(10-14(13)25-2)18(23)21-19-16(17(20)22)12-6-4-3-5-7-15(12)26-19/h8-10H,3-7H2,1-2H3,(H2,20,22)(H,21,23) INCHIAUX=OBTRHSACGAHRDM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122641 SCANS=20206 52.969391 2621.0 53.039089 29034.0 65.039047 13514.0 66.046783 14066.0 68.99733 11078.0 69.034027 3143.0 73.94426 2549.0 75.044373 2651.0 78.291023 2368.0 79.018181 3322.0 79.054558 69194.0 81.033691 4471.0 81.07003 13059.0 82.042007 3032.0 83.54847 2767.0 94.041603 38869.0 95.049629 5053.0 97.028374 3089.0 98.036331 16685.0 102.395416 3029.0 105.033386 6630.0 107.049309 4713.0 109.028557 27412.0 109.064911 33533.0 111.007843 13457.0 116.823273 2683.0 121.028397 5672.0 122.036377 58106.0 123.454803 3672.0 126.031197 39868.0 137.060303 3818.0 141.054672 10775.0 154.027328 3655.0 155.070236 71527.0 157.950455 3229.0 165.054642 2422258.0 166.057465 22669.0 168.40892 3031.0 185.349152 3282.0 198.716904 2799.0 215.413406 2952.0 220.042572 24122.0 295.274994 3741.0 358.110413 1258338.0 375.136719 5003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122642 PEPMASS=406.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(8-bromo-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-(4-methylphenyl )acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C16H16BrN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23) INCHIAUX=CXTSCMYUBIAVHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122642 SCANS=20207 53.039169 5097.0 54.034409 22379.0 65.038933 7081.0 66.034203 17974.0 67.029556 6071.0 68.013611 13472.0 73.955498 3663.0 78.838997 3156.0 79.054482 8242.0 80.036926 3631.0 80.050072 4739.0 81.045036 757473.0 82.029121 18014.0 83.024193 5467.0 84.738297 3504.0 91.054428 90126.0 92.062233 13499.0 93.057198 4665.0 93.070038 193607.0 94.040283 4964.0 95.024147 36953.0 95.048737 3812.0 103.054314 23253.0 104.28997 4466.0 105.057487 6458.0 105.069977 70276.0 106.040154 5306.0 106.065163 7487.0 107.047752 69085.0 107.073219 5107.0 108.055237 5220.0 108.080742 82016.0 109.039703 562101.0 112.026649 6411.0 118.065048 29791.0 119.944313 72354.0 120.019127 41633.0 120.05529 14499.0 120.080811 869827.0 121.064079 5522.0 122.03508 25794.0 124.05085 6768.0 127.050194 266468.0 129.928787 6402.0 130.012054 3346.0 130.065872 4666.0 131.073166 4158.0 131.944626 6924.0 132.928513 5595.0 133.052048 35706.0 134.034958 7995.0 135.043106 7650.0 136.051636 3860.0 138.02977 4669.0 145.960159 61948.0 146.059799 4681.0 147.067581 4777.0 148.075562 111895.0 152.04567 12950.0 156.939545 171824.0 156.953308 6216.0 158.954956 44862.0 162.949524 3427.0 163.061447 7614.0 164.06955 14627.0 170.95546 13359.0 172.086365 6461.0 173.965759 33004.0 175.087051 13268.0 185.966049 188162.0 187.980728 5760.0 192.064301 30970.0 197.966187 7123.0 198.089478 3828.0 199.981674 16335.0 200.080948 4612.0 201.960876 136498.0 209.066513 63665.0 209.965607 5325.0 213.113342 3886.0 213.960983 1545027.0 219.971756 26778.0 221.163284 3681.0 224.054031 14277.0 226.992584 35626.0 231.945358 4103.0 231.971512 128185.0 231.996338 5607.0 241.108627 15855.0 256.965332 3764.0 258.982483 215460.0 269.104584 5334.0 270.9823 273396.0 282.098053 17018.0 283.106537 12728.0 288.992798 2641456.0 290.995514 3961.0 298.129486 7989.0 298.977081 1364221.0 312.007355 7221.0 326.12439 59185.0 367.895233 3377.0 388.039642 200269.0 406.050415 1277869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122643 PEPMASS=428.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(8-bromo-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-(4-methylphenyl )acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C16H16BrN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23) INCHIAUX=CXTSCMYUBIAVHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122643 SCANS=20208 65.728729 2340.0 66.744377 2956.0 76.549461 2240.0 81.045242 2796.0 82.401077 2807.0 92.377876 3687.0 92.68174 2319.0 95.635147 2526.0 131.973724 2305.0 153.433655 2783.0 157.974701 2566.0 164.581833 2464.0 288.991486 3730.0 321.815796 2934.0 334.974182 4179.0 428.032471 956283.0 431.489014 2404.0 435.356842 2564.0 437.027832 3444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122644 PEPMASS=440.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(8-bromo-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-(4-methylphenyl )acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C16H16BrN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23) INCHIAUX=CXTSCMYUBIAVHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122644 SCANS=20209 63.38673 2559.0 78.918671 301427.0 104.299591 3038.0 136.22374 3573.0 165.958405 2247.0 215.579788 2691.0 235.926834 10399.0 815.641602 2974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122645 PEPMASS=450.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(8-bromo-1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-(4-methylphenyl )acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C16H16BrN5O3/c1-9-4-6-10(7-5-9)18-11(23)8-22-12-13(19-15(22)17)20(2)16(25)21(3)14(12)24/h4-7H,8H2,1-3H3,(H,18,23) INCHIAUX=CXTSCMYUBIAVHZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122645 SCANS=20210 75.223633 2690.0 78.91346 4096.0 78.918762 120624.0 104.301491 2642.0 185.417847 2786.0 233.098175 2613.0 329.628082 2795.0 448.60965 2671.0 495.25174 2540.0 511.683533 2499.0 519.125977 2520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122646 PEPMASS=368.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-hydroxy-2-[(2-naphthylsulfonyl)amino]-3-phenylpropanoate CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(O)c1ccccc1 INCHI=InChI=1S/C20H19NO5S/c1-26-20(23)18(19(22)15-8-3-2-4-9-15)21-27(24,25)17-12-11-14-7-5-6-10-16(14)13-17/h2-13,18-19,21-22H,1H3 INCHIAUX=OUDDLDSJJYPMJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122646 SCANS=20211 53.03912 17959.0 79.054604 27818.0 81.033813 4247.0 89.039467 3493.0 91.054237 37268.0 93.908699 3250.0 95.049049 5883.0 97.617119 2712.0 102.046547 13326.0 103.054176 665529.0 104.049423 40634.0 105.033447 157470.0 106.065071 208208.0 115.054123 64638.0 116.049393 75353.0 117.057251 223743.0 117.069397 14465.0 118.06517 55996.0 126.046852 3368.0 127.053963 63874.0 128.061768 11237.0 131.049408 36581.0 132.044571 6755.0 133.052078 3888.0 134.06012 5568.0 135.081146 4058.0 137.00563 6986.0 140.050064 7216.0 140.060913 8813.0 141.070175 20798.0 143.048508 3361.0 144.044357 11782.0 145.053024 19674.0 145.064667 380402.0 147.026489 30538.0 152.666153 3367.0 153.056412 3363.0 155.060226 443288.0 159.026093 97820.0 162.055771 9592.0 166.064865 66014.0 167.072922 19484.0 175.021118 76984.0 177.078323 207853.0 182.060013 4352.0 184.02179 12252.0 186.014893 6639.0 186.037201 14695.0 187.020813 28044.0 191.015976 313421.0 200.015732 4549.0 202.031479 4549.0 202.077744 65102.0 203.016052 18512.0 215.08519 46138.0 216.093979 21565.0 217.101349 132975.0 218.027008 18283.0 226.077744 11740.0 227.085495 7214.0 228.094299 11679.0 229.087891 12299.0 230.095901 14093.0 231.080429 5296.0 232.112625 21511.0 234.050354 5455.0 241.086578 5645.0 242.096527 53105.0 243.103897 752093.0 244.111679 300105.0 247.057983 16231.0 250.053146 35178.0 259.099182 14081.0 260.106415 3628.0 262.067902 89556.0 263.051605 45183.0 272.10672 3637.0 273.060028 6311.0 290.063599 29883.0 308.073395 1225144.0 322.089691 33051.0 336.068542 82838.0 368.094666 82742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122647 PEPMASS=408.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 3-hydroxy-2-[(2-naphthylsulfonyl)amino]-3-phenylpropanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(O)c1ccccc1 INCHI=InChI=1S/C20H19NO5S/c1-26-20(23)18(19(22)15-8-3-2-4-9-15)21-27(24,25)17-12-11-14-7-5-6-10-16(14)13-17/h2-13,18-19,21-22H,1H3 INCHIAUX=OUDDLDSJJYPMJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122647 SCANS=20212 65.695557 3190.0 70.758057 2428.0 73.975143 3170.0 91.765877 2897.0 97.859497 2923.0 104.316254 3048.0 110.021187 70462.0 116.048988 5921.0 150.447006 2765.0 176.068665 3540.0 215.013794 63405.0 215.627808 2461.0 270.018555 3437.0 279.585022 2718.0 302.045135 4620.0 408.086975 2417653.0 426.097321 5559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122648 PEPMASS=384.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 3-hydroxy-2-[(2-naphthylsulfonyl)amino]-3-phenylpropanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(O)c1ccccc1 INCHI=InChI=1S/C20H19NO5S/c1-26-20(23)18(19(22)15-8-3-2-4-9-15)21-27(24,25)17-12-11-14-7-5-6-10-16(14)13-17/h2-13,18-19,21-22H,1H3 INCHIAUX=OUDDLDSJJYPMJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122648 SCANS=20213 52.666309 2424.0 56.88921 2291.0 58.93391 2454.0 63.96199 13730.0 66.730087 2287.0 73.229233 2326.0 82.43161 2807.0 104.328049 2851.0 120.08773 2923.0 129.721176 2028.0 143.049942 71691.0 154.865936 2356.0 171.045303 4779.0 191.016998 498718.0 198.96962 2804.0 223.79422 2528.0 279.285156 2327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122649 PEPMASS=352.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,7-dimethylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H21N3O3/c1-12-7-8-15(11-18(12)23(25)26)20(24)21-10-9-16-14(3)22-19-13(2)5-4-6-17(16)19/h4-8,11,22H,9-10H2,1-3H3,(H,21,24) INCHIAUX=QKQVRBZONVOWPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122649 SCANS=20214 57.35075 3479.0 80.049721 5999.0 82.386223 3929.0 91.054443 17401.0 91.279778 3765.0 92.346329 3907.0 92.36142 4621.0 104.266197 3231.0 105.06987 3710.0 115.054153 5843.0 118.041359 5679.0 129.06955 18007.0 130.065109 15327.0 131.073151 49864.0 131.085526 132630.0 133.028595 17530.0 144.080338 40512.0 145.087875 13417.0 145.101196 52297.0 146.097 24562.0 147.032166 35479.0 155.085556 42444.0 156.080597 69444.0 157.088547 1861687.0 158.096817 26503.0 159.099442 15747.0 160.111389 5917.0 164.034195 99947.0 170.096268 21597.0 171.104263 50510.0 171.524796 13797.0 172.111923 11206635.0 172.701965 16991.0 176.069931 39983.0 190.073151 28520.0 193.074158 15059.0 200.171265 3623.0 207.076035 132389.0 303.124603 4367.0 317.125122 26908.0 335.137451 63884.0 352.120331 207560.0 352.164642 1329935.0 447.658142 3496.0 520.09845 4229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122650 PEPMASS=350.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,7-dimethylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H21N3O3/c1-12-7-8-15(11-18(12)23(25)26)20(24)21-10-9-16-14(3)22-19-13(2)5-4-6-17(16)19/h4-8,11,22H,9-10H2,1-3H3,(H,21,24) INCHIAUX=QKQVRBZONVOWPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122650 SCANS=20215 83.396698 2455.0 84.908943 2397.0 87.007751 2694.0 90.034592 2777.0 92.379532 3228.0 101.908569 2278.0 104.284218 2619.0 109.02916 12388.0 118.03006 4307.0 118.65596 2475.0 121.029808 21000.0 122.037369 11544.0 136.040619 30995.0 144.082092 20497.0 146.525879 2717.0 146.961533 3193.0 158.098618 3312.0 162.056549 3747.0 175.05101 3107.0 179.046371 517302.0 213.102951 3356.0 222.502792 2486.0 237.107147 2660.0 317.246307 2562.0 350.151489 1431974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122651 PEPMASS=374.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,7-dimethylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H21N3O3/c1-12-7-8-15(11-18(12)23(25)26)20(24)21-10-9-16-14(3)22-19-13(2)5-4-6-17(16)19/h4-8,11,22H,9-10H2,1-3H3,(H,21,24) INCHIAUX=QKQVRBZONVOWPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122651 SCANS=20216 73.940659 2883.0 77.807701 2426.0 87.240723 2641.0 130.595383 2975.0 157.94841 2690.0 174.467072 3234.0 179.865646 2703.0 374.147125 1523347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122652 PEPMASS=396.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,7-dimethylindol-3-yl)ethyl](4-methyl-3-nitrophenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(O)=NCCc2c(C)[nH]c3c(C)cccc23)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H21N3O3/c1-12-7-8-15(11-18(12)23(25)26)20(24)21-10-9-16-14(3)22-19-13(2)5-4-6-17(16)19/h4-8,11,22H,9-10H2,1-3H3,(H,21,24) INCHIAUX=QKQVRBZONVOWPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122652 SCANS=20217 60.376419 2225.0 61.987949 6031.0 67.751778 2176.0 74.519073 2260.0 86.432343 2346.0 91.788933 2270.0 92.371391 2460.0 100.132973 2383.0 104.281059 3005.0 109.030067 2506.0 118.650772 3285.0 121.029747 2734.0 136.03978 4775.0 161.775375 2680.0 164.668182 2799.0 179.046509 55345.0 191.946198 4400.0 208.791595 2672.0 208.809891 3657.0 301.993835 2676.0 328.125488 18004.0 331.983459 2569.0 350.151154 478759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122653 PEPMASS=639.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3,4,5,6,7,8,9,10-decahydrobenzo[a][12]annulen-12-yl-N-[6-(1,2,3,4,5,6,7,8, 9,10-decahydrobenzo[a][12]annulen-12-ylcarbonylamino)hexyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCO2 INCHI=InChI=1S/C32H44N2O10/c35-31(25-5-7-27-29(23-25)43-21-17-39-13-11-37-15-19-41-27)33-9-3-1-2-4-10-34-32(36)26-6-8-28-30(24-26)44-22-18-40-14-12-38-16-20-42-28/h5-8,23-24H,1-4,9-22H2,(H,33,35)(H,34,36) INCHIAUX=SYUYSYDIIRQOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122653 SCANS=20218 94.239777 3142.0 104.290031 3571.0 106.143723 3423.0 157.997482 3613.0 162.350876 2953.0 177.78688 3000.0 247.095459 5278.0 273.073242 25665.0 278.076508 15920.0 279.118866 3474.0 301.174164 3432.0 303.473846 4060.0 389.203461 20241.0 415.182343 24306.0 461.613983 3841.0 495.213196 4104.0 521.222534 4049.0 639.288513 3137276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122654 PEPMASS=617.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3,4,5,6,7,8,9,10-decahydrobenzo[a][12]annulen-12-yl-N-[6-(1,2,3,4,5,6,7,8, 9,10-decahydrobenzo[a][12]annulen-12-ylcarbonylamino)hexyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCO2 INCHI=InChI=1S/C32H44N2O10/c35-31(25-5-7-27-29(23-25)43-21-17-39-13-11-37-15-19-41-27)33-9-3-1-2-4-10-34-32(36)26-6-8-28-30(24-26)44-22-18-40-14-12-38-16-20-42-28/h5-8,23-24H,1-4,9-22H2,(H,33,35)(H,34,36) INCHIAUX=SYUYSYDIIRQOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122654 SCANS=20219 50.01564 6543.0 51.023602 9530.0 53.002659 29488.0 53.039131 16747.0 55.018341 57873.0 55.054741 43475.0 63.023819 4739.0 65.03904 44020.0 65.042259 4223.0 67.018333 106949.0 67.054733 26717.0 67.985313 3980.0 68.997551 349634.0 69.033928 324964.0 71.013206 45160.0 73.028679 39096.0 77.039207 5318.0 79.018089 58227.0 79.054573 1161560.0 81.033783 29326.0 81.070053 23334.0 83.012871 9285.0 83.049156 31731.0 83.085876 23361.0 87.044388 5139.0 91.054382 74676.0 92.380928 4840.0 93.03376 10870.0 95.005959 8218.0 95.012894 230566.0 95.049606 38776.0 97.028313 18620.0 100.112167 440089.0 103.545914 4533.0 107.01281 1900139.0 107.049294 68672.0 109.028641 34206.0 109.064781 44562.0 111.04406 20531.0 113.023331 191870.0 115.054123 20064.0 115.8797 4309.0 117.069389 7540.0 119.049217 22597.0 121.028419 19800.0 121.064583 6461.0 123.007637 30038.0 123.044418 5820.0 125.023582 84734.0 130.446884 5271.0 133.064819 9751.0 135.044006 144222.0 137.023361 170735.0 137.034927 7273.0 137.059906 83437.0 138.031616 6230.0 139.03894 51972.0 147.044052 24178.0 149.059387 5700.0 151.039047 43179.0 153.054626 703112.0 161.060242 6709.0 162.500839 10126.0 163.038406 9070463.0 163.578598 8808.0 164.04628 18444.0 165.017822 4348.0 165.054367 103779.0 179.034943 6371.0 189.05368 10500.0 191.070557 5507.0 207.064774 91151.0 209.651596 8325.0 225.112045 9556.0 250.663452 6021.0 251.091232 3487034.0 349.211823 186140.0 350.195496 264636.0 393.201599 696848.0 446.082489 4455.0 599.29541 187902.0 617.306458 3094449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122655 PEPMASS=661.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,3,4,5,6,7,8,9,10-decahydrobenzo[a][12]annulen-12-yl-N-[6-(1,2,3,4,5,6,7,8, 9,10-decahydrobenzo[a][12]annulen-12-ylcarbonylamino)hexyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCO2 INCHI=InChI=1S/C32H44N2O10/c35-31(25-5-7-27-29(23-25)43-21-17-39-13-11-37-15-19-41-27)33-9-3-1-2-4-10-34-32(36)26-6-8-28-30(24-26)44-22-18-40-14-12-38-16-20-42-28/h5-8,23-24H,1-4,9-22H2,(H,33,35)(H,34,36) INCHIAUX=SYUYSYDIIRQOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122655 SCANS=20220 53.146889 2488.0 53.54007 2456.0 59.013458 3526.0 66.7453 3274.0 73.631569 3545.0 73.953773 3518.0 107.049263 3020.0 108.710388 2939.0 109.029373 26310.0 119.049622 3128.0 133.029175 11333.0 135.0448 26512.0 161.060577 5437.0 164.035522 15469.0 174.956696 3863.0 176.036102 3290.0 178.05014 14830.0 215.778076 3172.0 220.097717 13344.0 223.097504 3637.0 277.119171 11140.0 278.688965 3312.0 303.136078 5191.0 409.802399 3289.0 615.292542 333777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122656 PEPMASS=651.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,3,4,5,6,7,8,9,10-decahydrobenzo[a][12]annulen-12-yl-N-[6-(1,2,3,4,5,6,7,8, 9,10-decahydrobenzo[a][12]annulen-12-ylcarbonylamino)hexyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NCCCCCCN=C(O)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCO2 INCHI=InChI=1S/C32H44N2O10/c35-31(25-5-7-27-29(23-25)43-21-17-39-13-11-37-15-19-41-27)33-9-3-1-2-4-10-34-32(36)26-6-8-28-30(24-26)44-22-18-40-14-12-38-16-20-42-28/h5-8,23-24H,1-4,9-22H2,(H,33,35)(H,34,36) INCHIAUX=SYUYSYDIIRQOOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122656 SCANS=20221 63.733299 2543.0 65.785393 2667.0 82.252724 2533.0 118.65976 3466.0 126.429672 2984.0 136.118988 3424.0 146.960999 16593.0 174.955948 19889.0 242.943924 7089.0 290.89389 2803.0 310.929169 4813.0 339.883667 2913.0 380.694275 3173.0 651.267273 11611.0 678.765686 3143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122657 PEPMASS=329.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-chlorophenyl)-N-[2-(5-methoxyindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C18H17ClN2O2/c1-23-15-6-7-17-16(10-15)13(11-21-17)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22) INCHIAUX=XRCGDEXZISQQTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122657 SCANS=20222 50.01561 5396.0 51.023441 23546.0 60.441368 2854.0 60.652721 2926.0 73.959427 4965.0 75.023323 3431.0 79.017929 7600.0 86.999748 48990.0 91.054253 30623.0 92.656021 3359.0 98.984283 39871.0 103.053917 6872.0 104.292343 5412.0 114.993759 3200.0 115.054092 56385.0 117.056976 6787.0 117.06987 58991.0 118.065231 30199.0 119.085571 7329.0 129.009735 17805.0 129.069916 6245.0 130.064987 64885.0 131.072845 318649.0 132.057129 18269.0 133.052338 12522.0 134.059998 6947.0 138.994476 936474.0 139.005051 49308.0 142.065033 68367.0 143.072906 497732.0 144.080643 126956.0 145.064911 12286.0 146.059998 16058.0 146.096634 25704.0 147.068008 6693.0 147.0802 53474.0 148.076309 21854.0 156.021332 15269.0 158.05986 30351.0 159.067795 1619850.0 160.074997 21482.0 162.091446 19817.0 173.083054 28637.0 174.091263 5057048.0 182.036423 44827.0 200.070267 14703.0 243.376083 2960.0 262.085663 40579.0 277.111206 14246.0 279.044006 24571.0 281.058716 3934.0 282.030273 35001.0 294.06662 31018.0 297.053802 27371.0 300.076752 3798.0 311.094208 14022.0 312.077911 279188.0 313.894806 4292.0 329.104553 238528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122658 PEPMASS=351.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(4-chlorophenyl)-N-[2-(5-methoxyindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C18H17ClN2O2/c1-23-15-6-7-17-16(10-15)13(11-21-17)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22) INCHIAUX=XRCGDEXZISQQTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122658 SCANS=20223 73.96096 2356.0 82.404152 2504.0 92.386421 3326.0 135.116516 10707.0 161.748474 2802.0 240.287949 2520.0 247.340851 2787.0 349.289703 2460.0 351.086639 2067287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122659 PEPMASS=327.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-chlorophenyl)-N-[2-(5-methoxyindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C18H17ClN2O2/c1-23-15-6-7-17-16(10-15)13(11-21-17)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22) INCHIAUX=XRCGDEXZISQQTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122659 SCANS=20224 57.519981 2383.0 57.542881 2109.0 73.966873 2969.0 92.393097 2872.0 92.995697 5764.0 102.948677 4040.0 111.00071 2495.0 131.037613 5934.0 132.046082 3024.0 136.234894 2685.0 144.0457 217192.0 145.053513 96867.0 145.066101 5072.0 146.937851 2753.0 147.032608 3796.0 154.006821 480221.0 159.032745 32869.0 160.040695 42957.0 166.621002 2668.0 172.040665 5939.0 176.035919 3991.0 177.044556 2723.0 180.02272 3396.0 190.928894 4031.0 199.004608 16696.0 230.932007 2656.0 242.98645 32817.0 306.982269 3064.0 312.067566 230943.0 327.091156 1118452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122660 PEPMASS=373.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(4-chlorophenyl)-N-[2-(5-methoxyindol-3-yl)ethyl]carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2c1 INCHI=InChI=1S/C18H17ClN2O2/c1-23-15-6-7-17-16(10-15)13(11-21-17)8-9-20-18(22)12-2-4-14(19)5-3-12/h2-7,10-11,21H,8-9H2,1H3,(H,20,22) INCHIAUX=XRCGDEXZISQQTC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122660 SCANS=20225 51.743431 2302.0 57.90604 2098.0 60.553181 2417.0 68.455093 2251.0 78.74556 1988.0 88.271637 2012.0 90.749924 2119.0 92.398376 2104.0 92.996117 3916.0 144.045929 11571.0 145.052979 5685.0 146.961319 16659.0 148.904541 2448.0 154.006699 30661.0 158.013763 2622.0 166.782852 2244.0 174.956787 11430.0 211.163055 3561.0 220.692459 2333.0 242.985535 17461.0 255.729156 2351.0 266.987244 4828.0 304.9151 15823.0 308.976868 4133.0 327.091034 82252.0 332.978668 3140.0 352.985138 3129.0 372.992554 3391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122661 PEPMASS=193.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-2-methylpropan-2-ol CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CC(C)(C)O)cc1OC INCHI=InChI=1S/C12H18O3/c1-12(2,13)8-9-5-6-10(14-3)11(7-9)15-4/h5-7,13H,8H2,1-4H3 INCHIAUX=HVYXNVQLRUJLAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122661 SCANS=20226 52.60162 2425.0 53.039009 24894.0 55.051819 4696.0 55.054741 102976.0 57.13451 2562.0 57.307419 2092.0 60.013592 2854.0 65.039009 10507.0 66.046738 4702.0 67.05455 5686.0 76.633507 2603.0 79.054314 14036.0 80.062187 11865.0 85.064911 15707.0 88.187378 2513.0 88.968651 2732.0 91.048302 4755.0 91.054413 95418.0 93.070091 6273.0 94.041893 3504.0 95.049263 56635.0 97.007584 5483.0 103.054298 12926.0 105.033592 3671.0 105.070084 27472.0 106.041397 11924.0 107.049103 140724.0 108.056923 76731.0 109.064377 5575.0 117.069344 3752.0 118.041222 4931.0 119.049103 10221.0 119.086037 4700.0 121.064598 55855.0 122.035957 19029.0 123.043953 121831.0 123.080452 11762.0 124.051819 112570.0 124.061737 5079.0 125.002487 3400.0 125.060127 2837.0 129.069489 10428.0 131.049561 19106.0 131.08548 13353.0 133.06459 18752.0 133.101273 2834.0 134.07193 6480.0 135.044037 54900.0 135.080231 18142.0 136.05188 386599.0 136.197845 3171.0 137.059708 3306.0 138.067474 529027.0 139.075256 98866.0 145.064117 2944.0 146.07251 44879.0 146.974182 13969.0 147.080246 48855.0 149.059677 4702.0 150.067596 52436.0 151.075302 2319899.0 155.974289 3536.0 161.095947 90836.0 162.103653 33967.0 163.075027 57579.0 165.033432 10512.0 165.090897 151595.0 169.989685 4412.0 178.098618 79096.0 178.115051 4469.0 178.963593 2827.0 193.122177 994864.0 196.411911 2773.0 198.563126 2429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122662 PEPMASS=153.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Mercaptopurine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Sc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122662 SCANS=20227 60.081631 4000.0 67.029442 41912.0 69.069992 4574.0 70.942062 11477.0 71.990601 6437.0 74.097359 5993.0 92.024361 79016.0 92.394676 6918.0 94.039993 266012.0 97.007584 20521.0 97.064697 7756.0 99.001213 43353.0 111.968246 11393.0 112.050293 59879.0 118.674469 5312.0 119.035088 3993749.0 121.05085 7113.0 125.002403 6256.0 126.011833 805950.0 130.278702 4875.0 134.311035 5178.0 135.996536 50431.0 137.036346 20856.0 137.045624 1300375.0 153.02269 20445130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122663 PEPMASS=151.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Mercaptopurine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Sc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122663 SCANS=20228 57.97533 610108.0 63.00285 4389.0 65.01429 82710.0 66.005577 3696.0 66.009537 91817.0 68.774063 2762.0 81.9757 15942.0 83.991432 5129.0 86.971153 2522.0 92.025581 1281999.0 96.986809 3582.0 101.445259 2807.0 106.993057 16049.0 107.013184 9602.0 117.020844 32198.0 119.036499 39811.0 123.997711 425501.0 124.331528 2464.0 134.023819 3592.0 149.487457 2497.0 150.525421 4015.0 150.876358 3679.0 151.008636 4449281.0 152.012329 3116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122664 PEPMASS=175.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Mercaptopurine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Sc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=GLVAUDGFNGKCSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122664 SCANS=20229 53.939579 29110.0 68.962608 2783.0 70.941994 11572.0 84.959511 2197.0 86.005882 3025.0 86.973228 2988.0 87.944237 3241.0 88.021698 32039.0 88.952263 12402.0 92.900436 13906.0 98.984077 3460.0 100.870117 2007.0 105.954964 4135.0 123.964912 3081.0 126.955276 26285.0 130.031952 23536.0 132.940506 2153.0 133.928375 5092.0 133.949615 10491.0 144.96579 13552.0 151.938446 19351.0 151.960999 11818.0 156.965591 2413.0 174.986633 12177.0 175.004669 222485.0 183.486633 2144.0 192.997635 2028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122665 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(O)c1OC INCHI=InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3 INCHIAUX=NVLTWXMZECWWPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122665 SCANS=20230 51.023369 3370.0 52.03149 5104.0 53.03899 23768.0 55.018421 6338.0 55.934929 12119.0 56.942741 145213.0 65.039009 105631.0 66.737648 2943.0 67.050758 5348.0 67.054688 95675.0 71.929733 3984.0 72.937531 363366.0 74.838364 3359.0 74.953087 15607.0 80.026001 6687.0 81.033699 19907.0 84.960083 3082.0 88.93235 29836.0 89.940208 21156.0 90.947884 161311.0 92.014954 3320.0 94.688232 3261.0 95.049301 4203096.0 97.028488 5604.0 97.064323 10357.0 97.969017 3870.0 98.03627 18674.0 99.948082 22934.0 105.044701 11199.0 106.942268 25526.0 107.950317 18528.0 108.020683 75862.0 108.958237 18096.0 109.064613 4156.0 110.036057 14953.0 111.044357 3839.0 111.137283 3076.0 112.955704 5203.0 113.963707 412449.0 117.958778 6568.0 118.655922 3150.0 118.942841 7138.0 118.967194 6948.0 123.044052 967261.0 124.052017 18422.0 124.953308 12758.0 125.023438 89961.0 125.961357 24363.0 127.075531 51943.0 130.966431 45494.0 131.974335 163450.0 132.944946 5147.0 133.953354 3255.0 136.953186 12926.0 139.03891 4008.0 140.046829 1000995.0 141.054626 937925.0 141.958542 118862.0 148.977005 61008.0 150.95665 13302.0 153.339554 2713.0 154.990295 24315.0 155.070236 1330221.0 159.969025 129171.0 164.070709 12464.0 182.985382 18796.0 183.06514 209957.0 183.192963 3828.0 183.428207 3298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122666 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(O)c1OC INCHI=InChI=1S/C9H10O4/c1-12-8-4-6(5-10)3-7(11)9(8)13-2/h3-5,11H,1-2H3 INCHIAUX=NVLTWXMZECWWPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122666 SCANS=20231 54.381882 1990.0 68.995529 70441.0 92.91996 10194.0 92.993874 118940.0 94.161667 2417.0 95.047173 2126.0 112.985786 43188.0 120.878067 2188.0 123.009033 30344.0 130.992783 16801.0 136.909973 4480.0 136.983719 172987.0 144.753098 2492.0 151.003784 333049.0 152.917816 2937.0 165.019318 7659.0 166.027252 305038.0 180.973358 30454.0 180.989532 237666.0 181.003632 4685.0 181.050339 30286.0 182.456238 2120.0 233.806946 2219.0 271.312836 3152.0 293.942688 2287.0 360.471039 2770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122667 PEPMASS=269.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 INCHI=InChI=1S/C14H12N4O2/c1-7-11-12(8-2-4-9(19)5-3-8)10(6-15)13(16)20-14(11)18-17-7/h2-5,12,19H,16H2,1H3,(H,17,18) INCHIAUX=HMUNAHGDBDCYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122667 SCANS=20232 52.677189 2581.0 54.034382 2899.0 56.389912 2334.0 57.045189 63435.0 61.931511 2658.0 63.828701 2408.0 65.039047 4434.0 72.046043 2435.0 72.051041 2760.0 74.68679 2638.0 79.029297 3857.0 79.041901 2199.0 79.054512 3711.0 82.028976 2999.0 82.419937 2879.0 83.024071 3089.0 83.301804 3147.0 84.044762 35936.0 91.054291 24854.0 92.049156 3711.0 103.054031 16772.0 105.044746 3594.0 105.069633 3646.0 106.064934 13787.0 107.049042 19086.0 115.054283 3573.0 117.056732 5574.0 117.069733 5063.0 118.68573 3310.0 119.049057 34448.0 120.044296 58306.0 120.055443 18547.0 122.05986 19454.0 124.05056 28988.0 130.040085 5655.0 130.06514 6377.0 131.024551 2690.0 131.049011 86141.0 132.044601 5846.0 132.080704 13793.0 133.051437 6257.0 133.063049 3960.0 134.035156 4277.0 134.059906 36383.0 144.044342 2909.0 145.051788 26384.0 145.064743 36813.0 146.060333 6593.0 146.072449 88706.0 147.044022 118087.0 147.093094 9158.0 148.050766 4479.0 148.075394 12188.0 157.075897 6840.0 158.059998 37081.0 159.067566 4137.0 160.075607 172591.0 162.054642 43443.0 165.902863 2991.0 170.059692 15668.0 171.05574 5370.0 175.061371 226659.0 175.08667 72629.0 185.07074 11191.0 185.449753 3759.0 186.054779 259176.0 187.086594 36441.0 189.065842 42255.0 203.081238 3202287.0 204.08934 57474.0 242.092987 5289.0 269.102753 894119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122668 PEPMASS=267.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)=C(N)O2 INCHI=InChI=1S/C14H12N4O2/c1-7-11-12(8-2-4-9(19)5-3-8)10(6-15)13(16)20-14(11)18-17-7/h2-5,12,19H,16H2,1H3,(H,17,18) INCHIAUX=HMUNAHGDBDCYKK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122668 SCANS=20233 50.44841 2143.0 53.673092 2154.0 55.178299 2400.0 65.01403 162044.0 65.998207 2974.0 68.041237 2436.0 73.978416 2683.0 89.014252 82790.0 91.227859 2041.0 93.034218 11988.0 104.320267 3014.0 117.034019 4711.0 117.045181 3308.0 122.035606 14041.0 130.041901 4532.0 132.020065 31278.0 143.049927 2478.0 144.045639 19956.0 145.065338 17315.0 146.035797 42192.0 159.031021 10911.0 169.041199 2314.0 173.046722 90182.0 194.061157 3530.0 201.045425 3109.0 201.066788 92034.0 201.086807 4618.0 217.037109 3337.0 224.082214 2703.0 250.06218 9682.0 267.088593 514330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122669 PEPMASS=465.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)c arboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)c2ccccc2N=C(O)c2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C26H28N2O6/c1-31-21-11-9-17(15-23(21)33-3)13-14-27-26(30)19-7-5-6-8-20(19)28-25(29)18-10-12-22(32-2)24(16-18)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29) INCHIAUX=SXWRLWSWZJRXGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122669 SCANS=20234 50.454208 3057.0 53.039131 29349.0 65.038887 5906.0 66.046707 17514.0 67.502838 2716.0 68.997543 5458.0 77.038773 3379.0 79.054497 61278.0 81.033722 6768.0 81.070107 17655.0 82.041367 3522.0 90.033882 17339.0 91.054413 4547.0 92.025902 4283.0 94.041428 32469.0 95.049179 5077.0 98.036041 11191.0 103.053909 5405.0 104.260963 3834.0 105.033241 4377.0 105.069588 24600.0 107.048859 6268.0 109.028427 17891.0 109.064636 31497.0 111.007828 6213.0 121.028473 4668.0 121.064682 5102.0 122.036148 49721.0 126.031113 26621.0 133.06456 22586.0 134.072662 11989.0 135.044174 7062.0 135.080612 3546.0 136.179138 2961.0 141.054016 4572.0 146.023544 418593.0 150.067459 92071.0 154.025024 3561.0 155.070221 38168.0 157.93634 2865.0 164.033875 6814.0 164.171539 2862.0 165.054565 1392023.0 165.09053 490448.0 182.117325 154519.0 182.135895 5334.0 195.638977 2786.0 284.091278 794200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122670 PEPMASS=487.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)c arboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)c2ccccc2N=C(O)c2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C26H28N2O6/c1-31-21-11-9-17(15-23(21)33-3)13-14-27-26(30)19-7-5-6-8-20(19)28-25(29)18-10-12-22(32-2)24(16-18)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29) INCHIAUX=SXWRLWSWZJRXGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122670 SCANS=20235 68.664551 2404.0 77.989868 2694.0 92.359627 3098.0 197.128662 2595.0 244.94545 2897.0 333.254883 3839.0 472.165161 3851.0 487.183289 1916533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122671 PEPMASS=463.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)c arboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)c2ccccc2N=C(O)c2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C26H28N2O6/c1-31-21-11-9-17(15-23(21)33-3)13-14-27-26(30)19-7-5-6-8-20(19)28-25(29)18-10-12-22(32-2)24(16-18)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29) INCHIAUX=SXWRLWSWZJRXGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122671 SCANS=20236 60.412731 2457.0 67.611214 3042.0 69.034309 5203.0 92.050323 4278.0 93.034599 3924.0 95.013588 11873.0 95.326408 2935.0 97.029984 3531.0 100.641312 2723.0 105.021927 28929.0 107.013977 16906.0 113.889168 2446.0 117.046288 4590.0 118.030083 3514.0 118.654182 2526.0 121.029541 69451.0 123.008949 21480.0 123.045143 5491.0 125.024193 4763.0 131.894409 2903.0 136.052719 5289.0 140.271805 2607.0 145.040955 25466.0 147.056442 11829.0 161.036057 120628.0 168.042969 4297.0 170.059799 3118.0 175.05188 17060.0 181.052811 6520.0 182.061615 5376.0 197.049698 3305.0 197.072739 10697.0 198.055954 12156.0 209.048111 3709.0 210.056259 5913.0 212.073349 5223.0 221.073364 3124.0 223.051315 23985.0 224.037003 3726.0 225.043304 54063.0 225.067596 16556.0 226.051575 58911.0 236.059708 12133.0 237.066879 28262.0 238.050507 3536.0 240.067062 54656.0 241.075333 3507.0 250.039322 10306.0 251.046799 94128.0 251.08223 12305.0 253.061584 4353.0 256.099396 4034.0 263.045746 18893.0 264.055389 18083.0 265.061737 48253.0 266.070496 40123.0 269.058136 12846.0 277.062164 4828.0 278.070129 2918.0 279.076324 4466.0 281.093445 101655.0 282.462555 2962.0 283.071594 3507.0 299.104187 36983.0 307.108246 3530.0 325.120636 19062.0 363.191528 3194.0 384.048279 3245.0 389.129791 4143.0 429.142548 3636.0 433.141357 4153.0 448.164581 5375.0 463.188263 858147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122672 PEPMASS=499.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(2-{N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}phenyl)c arboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)c2ccccc2N=C(O)c2ccc(OC)c(OC)c2)cc1OC INCHI=InChI=1S/C26H28N2O6/c1-31-21-11-9-17(15-23(21)33-3)13-14-27-26(30)19-7-5-6-8-20(19)28-25(29)18-10-12-22(32-2)24(16-18)34-4/h5-12,15-16H,13-14H2,1-4H3,(H,27,30)(H,28,29) INCHIAUX=SXWRLWSWZJRXGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122672 SCANS=20237 62.783791 2202.0 66.668678 2403.0 66.736954 2609.0 67.459198 2550.0 70.507263 2222.0 73.946114 2623.0 73.950638 2410.0 90.568939 2392.0 92.477097 2398.0 118.642159 3058.0 121.029587 3392.0 161.035568 10105.0 169.01944 2538.0 192.223618 2451.0 226.051666 4562.0 251.045776 3008.0 281.093231 4652.0 308.477081 2526.0 366.728333 3009.0 463.188416 86616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122673 PEPMASS=273.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-[(4-methoxyphenoxy)methyl]benzaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCc2cc(C=O)ccc2OC)cc1 INCHI=InChI=1S/C16H16O4/c1-18-14-4-6-15(7-5-14)20-11-13-9-12(10-17)3-8-16(13)19-2/h3-10H,11H2,1-2H3 INCHIAUX=ZKUGDTDKDWQEME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122673 SCANS=20238 53.039089 29177.0 55.018429 2427.0 58.577919 2261.0 62.967701 2442.0 65.038986 35195.0 67.054703 14578.0 69.771889 2602.0 77.038963 4638.0 79.054543 49657.0 81.070137 17317.0 84.959839 3611.0 91.054359 912664.0 92.057457 4795.0 92.370438 2668.0 93.069977 272610.0 94.041763 4484.0 95.049309 16695.0 103.05349 2442.0 105.033623 15342.0 105.045174 2944.0 106.041519 10212.0 107.049133 79938.0 109.028641 4828.0 109.064751 92810.0 111.733963 2904.0 117.863419 2797.0 119.049141 315316.0 119.058739 10355.0 121.064713 139568.0 122.035751 6244.0 123.044243 2817.0 124.051743 19449.0 125.059959 9605.0 134.036346 18471.0 135.043915 26336.0 135.055099 4859.0 137.059677 502776.0 147.055099 41056.0 149.059631 1290979.0 150.065979 15458.0 152.04689 34075.0 173.353256 2547.0 227.119186 3435.0 229.096268 5813.0 273.110657 5078.0 273.163513 13059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122674 PEPMASS=137.06 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-[(4-methoxyphenoxy)methyl]benzaldehyde CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCc2cc(C=O)ccc2OC)cc1 INCHI=InChI=1S/C16H16O4/c1-18-14-4-6-15(7-5-14)20-11-13-9-12(10-17)3-8-16(13)19-2/h3-10H,11H2,1-2H3 INCHIAUX=ZKUGDTDKDWQEME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122674 SCANS=20239 51.280891 2191.0 53.03907 76029.0 55.01825 4060.0 57.070221 2782.0 63.822281 2053.0 65.039017 9858.0 66.046783 2588.0 67.054443 9529.0 68.997566 2804.0 69.033653 3941.0 69.069801 2556.0 77.038803 3758.0 79.054497 201081.0 79.598839 2224.0 81.033623 7978.0 81.065018 3869.0 81.070152 91325.0 88.77832 2237.0 91.054283 4351.0 92.358566 3226.0 93.069359 2139.0 94.041443 41085.0 95.04937 28834.0 95.085648 42856.0 105.03344 39183.0 105.044823 5291.0 107.04908 339480.0 109.064758 185672.0 109.071854 2755.0 122.036057 18731.0 123.043983 4825.0 125.059792 23431.0 135.055206 20500.0 137.025284 4555.0 137.059631 255830.0 137.132339 12309.0 277.324493 1988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122675 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vanillin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1O INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122675 SCANS=20240 52.933861 2569.0 53.325249 2745.0 53.528141 3227.0 55.554218 2848.0 56.181721 2850.0 56.965271 22482.0 65.038971 2725225.0 67.054497 4107.0 70.942146 61203.0 70.958183 22377.0 72.937263 3477.0 73.964882 3430.0 74.931183 4026.0 78.708282 3004.0 79.021294 4123.0 79.05439 7014.0 84.95993 4894.0 88.952347 19602.0 88.968849 4446.0 93.033562 1583834.0 97.065102 28073.0 102.021332 4456.0 104.518852 3215.0 107.049026 12559.0 109.027977 3613.0 110.036186 394818.0 111.043999 4389999.0 111.96833 37785.0 113.047997 4947.0 124.051857 16197.0 125.059639 1925566.0 129.978851 21409.0 130.016602 6698.0 134.059967 66469.0 153.054489 883073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122676 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=vanillin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1O INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122676 SCANS=20241 52.22422 19368.0 63.657261 19499.0 65.039124 3925816.0 66.32206 19224.0 70.942078 90760.0 70.958527 27968.0 75.575607 19765.0 92.378326 27918.0 93.033783 3868610.0 97.065208 28293.0 104.283287 22487.0 110.036438 588764.0 111.044243 3988979.0 111.96888 48461.0 125.059937 2536429.0 134.060272 393753.0 153.054855 1097337.0 170.814194 26560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122677 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=vanillin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1O INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122677 SCANS=20242 52.553902 2259.0 58.311729 2381.0 63.003151 14867.0 67.018692 3315.0 68.998161 3157.0 69.034531 3689.0 95.014038 26278.0 97.0298 4848.0 106.993187 34371.0 107.050591 2268.0 108.021873 98679.0 122.959503 8863.0 123.008179 2687.0 136.016693 2155073.0 136.248672 2945.0 142.77272 2370.0 151.027847 8999.0 151.040039 189233.0 176.210434 2500.0 187.466843 2255.0 230.448364 2474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122678 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=vanillin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1O INCHI=InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 INCHIAUX=MWOOGOJBHIARFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122678 SCANS=20243 63.002911 17414.0 66.754463 5816.0 66.958443 3546.0 67.018478 6244.0 69.03434 8511.0 79.018806 4826.0 83.261917 3449.0 95.013924 50138.0 104.303436 4176.0 106.992958 24352.0 107.05011 4915.0 108.013527 7916.0 108.021797 195753.0 123.008904 4678.0 136.016708 2739167.0 137.019943 4187.0 151.040161 245602.0 157.993607 4609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122679 PEPMASS=334.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=NZFBLPZLGWFCEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122679 SCANS=20244 56.54929 3066.0 57.045219 6899.0 57.71991 4323.0 58.995449 6591.0 62.064301 2486.0 71.786293 2644.0 84.985657 20852.0 96.036873 5211.0 97.045013 31265.0 104.049301 4684.0 106.040131 5723.0 107.024109 6066.0 108.055702 6561.0 110.034843 3487.0 111.042297 5255.0 122.040207 4410.0 122.801163 3086.0 124.055946 190351.0 125.016418 4928.0 126.012123 3507.0 133.051514 6708.0 134.034454 3767.0 134.09462 3135.0 135.047745 22003.0 137.045593 84591.0 139.991135 33989.0 140.027634 5310.0 149.045959 96843.0 150.035126 17426.0 150.053619 145392.0 150.066986 6831.0 150.996628 26649.0 151.061386 313301.0 152.026932 9589.0 153.011078 3933.0 153.022873 12106.0 154.007004 6018.0 161.045929 23684.0 162.053391 64512.0 163.061295 126366.0 168.022324 69466.0 170.038376 13111.0 177.022476 6099.0 179.056778 5745.0 181.017731 889506.0 182.026047 20825.0 183.033386 13646.0 186.032639 5312.0 195.033447 2182447.0 209.341904 4172.0 209.36232 6691.0 213.043625 19366.0 220.64325 3470.0 222.04306 5145.0 223.028259 2495917.0 236.060501 26602.0 239.036118 2872.0 316.064789 5839.0 323.213531 3600.0 334.031647 3625.0 334.076263 99925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122680 PEPMASS=332.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=NZFBLPZLGWFCEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122680 SCANS=20245 57.975281 26837.0 58.501068 2520.0 65.013672 2790.0 65.353462 2791.0 65.998001 4042.0 68.081047 2287.0 70.837593 2513.0 72.806778 2793.0 78.381737 2670.0 79.029961 43520.0 86.556992 2615.0 94.749634 2943.0 106.041267 19011.0 106.396744 3095.0 122.035683 6061.0 125.017143 4219.0 134.023239 23295.0 135.036453 5364.0 136.240402 2614.0 137.004272 3108.0 138.013092 50724.0 147.030716 15364.0 149.027878 37928.0 149.046738 282320.0 152.028748 28338.0 154.012726 11871.0 158.005325 3051.0 162.001892 52604.0 164.056183 2869.0 165.041504 12719.0 179.00322 135274.0 180.011047 605156.0 181.018875 407812.0 182.007919 85544.0 193.018585 28455.0 195.034622 84934.0 200.050735 3868.0 215.073471 13612.0 215.560562 2783.0 221.014008 44211.0 242.047546 3364.0 243.057465 8818.0 258.079559 123063.0 332.062622 293766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122681 PEPMASS=356.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=NZFBLPZLGWFCEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122681 SCANS=20246 58.294891 2129.0 62.448879 2342.0 66.74295 2559.0 84.005386 2365.0 105.05452 2355.0 145.009186 2524.0 203.172333 2362.0 204.007904 20336.0 213.076309 2436.0 356.058167 1432671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122682 PEPMASS=665.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(F)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=NZFBLPZLGWFCEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122682 SCANS=20247 60.551041 2688.0 67.758133 2772.0 75.869217 2725.0 82.419197 3539.0 104.308533 3514.0 125.706528 2781.0 134.825912 3126.0 134.837677 2871.0 136.234467 4190.0 149.028641 2776.0 149.047363 26013.0 162.002686 3808.0 179.003174 4709.0 180.011353 49947.0 181.019455 34810.0 185.423447 3210.0 185.441559 3694.0 193.659119 3421.0 195.035507 3649.0 234.744522 3004.0 258.079468 12145.0 332.063293 82046.0 410.069031 3281.0 429.430237 3071.0 623.076233 3259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122683 PEPMASS=434.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(3-chlorophenyl)-6-ethyl-1,3-dimethyl-7-phenyl-1,3,5-trihydro-4-imidazolino[ 1,2-h]purine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(-c2ccccc2)n(-c2cccc(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 INCHI=InChI=1S/C23H20ClN5O2/c1-4-17-18(14-9-6-5-7-10-14)28(16-12-8-11-15(24)13-16)22-25-20-19(29(17)22)21(30)27(3)23(31)26(20)2/h5-13H,4H2,1-3H3 INCHIAUX=QDMKSFGLJQCAOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122683 SCANS=20248 54.0341 21260.0 56.049721 6295.0 57.044979 4377.0 65.070038 3337.0 68.049896 101189.0 69.044884 13852.0 70.696243 3272.0 71.060562 3374.0 73.937859 3966.0 82.028862 4795.0 83.048363 5566.0 83.060432 3700.0 84.055771 3589.0 91.054237 51581.0 92.3573 4154.0 94.39386 3886.0 96.055511 5708.0 98.096062 17750.0 103.053772 14065.0 104.049263 27567.0 105.069542 15364.0 110.058594 24703.0 115.05426 33068.0 116.048973 18060.0 117.069733 34523.0 118.065147 5713.0 125.015289 6277.0 128.050171 4276.0 128.061584 31590.0 129.069763 143900.0 130.064789 17635.0 131.084717 3240.0 138.010437 56846.0 142.064697 12690.0 143.072281 5400.0 144.080765 84548.0 147.044128 5293.0 152.025909 6938.0 154.064743 23740.0 155.05925 4114.0 156.067673 14218.0 156.080719 101275.0 157.074936 7630.0 157.088318 6198.0 164.025696 12104.0 165.021286 4365.0 167.059982 5575.0 168.080734 4173.0 168.101303 5770.0 169.075882 7387.0 171.090973 33198.0 174.091522 40361.0 175.074554 14268.0 178.041779 19182.0 179.000839 4354.0 180.032089 5849.0 181.016983 11544.0 181.075775 46473.0 182.084213 33011.0 183.076447 5513.0 183.092865 11204.0 184.086823 19752.0 185.108078 8133.0 190.016098 34319.0 192.03157 4626.0 195.091553 4936.0 196.087006 12437.0 197.107712 6963.0 204.078873 16166.0 205.052246 17325.0 206.048004 16187.0 210.101974 3865.0 211.961548 3976.0 212.119064 29951.0 213.546951 4297.0 214.041611 145751.0 217.088287 15558.0 218.080826 44313.0 219.104935 29970.0 222.102295 23012.0 223.097214 16749.0 225.046555 18336.0 226.043793 3499.0 227.049103 7700.0 228.056824 7275.0 231.091965 17806.0 232.095657 14417.0 238.042038 4976.0 240.057404 41250.0 244.093933 4759.0 245.10614 7771.0 246.115662 5348.0 251.048752 4485.0 252.058365 31093.0 253.051071 47634.0 254.07283 51228.0 256.095154 4221.0 258.102264 25460.0 259.110107 7155.0 261.12561 19685.0 265.052246 202443.0 266.0495 34495.0 266.072937 5527.0 267.067291 23896.0 269.085083 5343.0 272.118317 34018.0 273.125488 8204.0 278.048553 16565.0 279.060181 30470.0 280.063019 73906.0 281.082794 44741.0 286.097107 12523.0 286.132019 4337.0 287.10376 5427.0 287.138885 4464.0 291.065186 16175.0 292.063324 56477.0 293.071899 61647.0 294.078552 109114.0 295.092041 22508.0 296.093536 32071.0 298.120544 4361.0 299.128387 25561.0 300.15863 13618.0 304.063507 5110.0 306.078613 140406.0 307.088074 16646.0 308.094299 350402.0 313.14386 22849.0 314.154999 6908.0 318.077332 5526.0 319.074799 37381.0 320.093292 72522.0 321.095825 66657.0 322.072845 135541.0 322.110657 258520.0 332.092712 16489.0 333.089905 252000.0 334.100739 45283.0 336.087891 13665.0 347.065613 97515.0 347.111633 41592.0 348.113953 167266.0 349.120911 1317397.0 350.106018 4495.0 359.106873 4010.0 361.084412 341414.0 362.092255 340529.0 372.181183 15810.0 377.115875 475641.0 399.172302 3831.0 418.103851 4793.0 419.113647 6970.0 434.137207 3951547.0 450.342407 3679.0 457.405853 3735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122684 PEPMASS=317.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST027719 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN1C(=O)N=C(O)C(Cc2ccc(OC)c(OC)c2)C1=O INCHI=InChI=1S/C16H18N2O5/c1-4-7-18-15(20)11(14(19)17-16(18)21)8-10-5-6-12(22-2)13(9-10)23-3/h4-6,9,11H,1,7-8H2,2-3H3,(H,17,19,21) INCHIAUX=NNMGFXIYGXIDHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122684 SCANS=20249 66.512306 3040.0 73.907211 2627.0 81.102707 2759.0 88.609337 2750.0 90.934227 2745.0 92.386383 3771.0 92.995697 5575.0 96.008942 5204.0 112.98568 216984.0 121.02919 4941.0 123.045547 3828.0 130.042389 11067.0 130.993286 4313.0 132.045715 5331.0 133.029587 14510.0 139.014923 173638.0 139.027161 5750.0 144.045547 51303.0 146.061172 28278.0 146.940079 2809.0 147.045181 3205.0 154.864426 3267.0 159.032166 21982.0 160.040512 152740.0 160.07663 15838.0 161.02449 160188.0 167.046509 51518.0 172.076828 12382.0 173.060272 4772.0 174.056137 20323.0 175.040588 41957.0 179.046936 20524.0 180.973618 33568.0 183.069061 21090.0 184.039749 6788.0 186.092682 6900.0 189.042679 4426.0 190.087143 12638.0 191.069809 3303.0 197.088242 3302.0 200.071884 98107.0 204.030228 23973.0 207.05394 58283.0 209.761978 6190.0 212.044113 46007.0 216.06488 3130.0 243.077835 3677.0 244.062637 21712.0 246.028671 16181.0 248.959427 5511.0 258.076752 29128.0 259.072266 108499.0 260.623474 3005.0 261.051636 26941.0 271.072845 23065.0 273.088409 155502.0 284.081635 6760.0 285.089081 16143.0 286.059113 5452.0 287.067688 1759450.0 288.352753 3175.0 301.08313 457394.0 302.091278 168388.0 317.114532 2112311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122685 PEPMASS=319.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST027719 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN1C(=O)N=C(O)C(Cc2ccc(OC)c(OC)c2)C1=O INCHI=InChI=1S/C16H18N2O5/c1-4-7-18-15(20)11(14(19)17-16(18)21)8-10-5-6-12(22-2)13(9-10)23-3/h4-6,9,11H,1,7-8H2,2-3H3,(H,17,19,21) INCHIAUX=NNMGFXIYGXIDHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122685 SCANS=20250 52.01878 3001.0 53.002682 5876.0 53.039009 2712.0 55.01841 10247.0 56.0135 16928.0 67.054657 35007.0 69.992378 4287.0 70.065514 405783.0 73.620033 2479.0 79.05455 2771.0 80.013382 70573.0 80.152634 2607.0 81.033638 4289.0 82.065208 11244.0 83.012901 26323.0 84.038834 2774.0 84.044579 80208.0 92.002441 2247.0 92.049606 5233.0 95.012787 4933.0 95.049057 5389.0 98.023666 117974.0 99.007683 23365.0 107.049026 12164.0 108.056847 5992.0 109.028374 99327.0 110.023552 4228.0 110.060043 19269.0 116.034149 4986.0 117.018356 4134.0 123.043503 3894.0 124.051842 488960.0 128.034042 11431.0 136.205063 2463.0 138.054947 171085.0 138.066284 7274.0 139.075287 452997.0 141.029373 3355.0 148.995148 2296.0 151.075348 47892.0 152.078262 35688.0 153.029495 6001.0 156.065338 59906.0 181.060577 778621.0 188.113007 2747.0 194.090851 3094.0 253.532455 3279.0 319.121521 6294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122686 PEPMASS=318.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST027719 CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN1C(=O)N=C(O)C(Cc2ccc(OC)c(OC)c2)C1=O INCHI=InChI=1S/C16H18N2O5/c1-4-7-18-15(20)11(14(19)17-16(18)21)8-10-5-6-12(22-2)13(9-10)23-3/h4-6,9,11H,1,7-8H2,2-3H3,(H,17,19,21) INCHIAUX=NNMGFXIYGXIDHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122686 SCANS=20251 59.181091 2212.0 66.737701 2583.0 70.450302 2228.0 73.948753 2744.0 91.054398 8861.0 95.04924 22134.0 99.04409 3885.0 107.04911 19730.0 108.056992 17506.0 123.04377 41420.0 135.044006 4075.0 136.051834 10098.0 138.067459 147664.0 147.416458 2379.0 151.075241 788222.0 163.91153 2659.0 165.881271 2319.0 233.448517 2592.0 255.83812 2404.0 258.812897 2464.0 266.419098 2189.0 297.297058 2632.0 318.119904 125857.0 342.363861 2551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122687 PEPMASS=343.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))car boxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)c1 INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-15-8-12(4-5-16(15)25-10)19-18(22)11-6-13(23-2)9-14(7-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=IGUZIESQHFDLDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122687 SCANS=20252 50.01548 3792.0 51.02346 15110.0 53.03904 64304.0 55.01836 35359.0 55.05484 8157.0 61.730339 3462.0 62.952049 3171.0 65.039009 20555.0 66.046722 22668.0 66.73555 3938.0 68.026077 51063.0 68.99752 5368.0 69.033928 13988.0 73.9431 3779.0 77.039062 25957.0 78.046753 4051.0 79.018181 61204.0 79.054527 169788.0 81.033699 22051.0 81.070251 42301.0 83.049362 8080.0 92.025787 72772.0 92.366173 3645.0 93.033562 14739.0 94.041451 105800.0 95.042847 5881.0 95.049232 97593.0 96.020638 6182.0 96.056992 7613.0 97.052063 15212.0 98.036369 4676.0 104.006279 3404.0 104.270477 4120.0 105.033546 28550.0 105.044518 20545.0 106.028793 4410.0 106.064751 6610.0 107.012627 53340.0 107.049004 46269.0 108.045013 4675.0 108.057182 29006.0 109.027924 13392.0 109.064812 227986.0 111.043678 17365.0 121.075562 17706.0 122.036217 1350730.0 122.057808 47230.0 123.044907 6546.0 123.055237 55147.0 124.051903 630424.0 125.059723 325019.0 131.060104 3154.0 132.04483 5336.0 134.023758 29020.0 134.059616 37664.0 135.0448 6140.0 135.055191 90353.0 136.192673 3928.0 137.059692 77158.0 139.075363 562041.0 140.045853 3544.0 149.034653 4397.0 149.070557 58625.0 151.039612 5945.0 155.070221 3019733.0 156.074158 4402.0 162.054581 16321.0 163.050186 6062.0 164.07045 14524.0 165.054626 3695890.0 166.05719 5366.0 177.065735 337526.0 178.086258 40024.0 180.064362 14596.0 187.049667 22444.0 205.060959 82732.0 297.122162 13386.0 298.10498 15211.0 311.102448 4861.0 315.133331 268514.0 325.116791 40508.0 326.099518 4045.0 328.104584 3874.0 343.12851 4330383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122688 PEPMASS=341.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))car boxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)c1 INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-15-8-12(4-5-16(15)25-10)19-18(22)11-6-13(23-2)9-14(7-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=IGUZIESQHFDLDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122688 SCANS=20253 53.419651 2217.0 67.981232 2584.0 72.88179 2317.0 84.398163 2345.0 88.611504 2624.0 92.9953 2912.0 95.013687 19004.0 104.279457 2941.0 118.644203 2864.0 119.025612 2849.0 122.02475 9889.0 123.044403 3319.0 134.025177 3329.0 137.060455 3963.0 138.032181 2958.0 148.027924 42848.0 148.06337 2611.0 160.040375 179739.0 175.051117 6500.0 180.066254 9916.0 180.425247 2439.0 180.989197 2822.0 203.046555 21470.0 204.989594 2874.0 216.990738 10317.0 227.046051 118459.0 228.030533 17025.0 230.986237 5864.0 236.995544 3579.0 242.045639 3659.0 242.071472 2760.0 254.046127 162686.0 254.988373 4426.0 255.041077 116543.0 255.071777 3878.0 258.077271 12617.0 268.06192 5075.0 269.057281 4898.0 270.064789 39610.0 271.084656 19651.0 281.091034 5947.0 283.085327 119690.0 285.088196 719379.0 287.103241 15219.0 296.045044 3388.0 296.980194 9308.0 297.088531 13395.0 298.108704 191828.0 311.066925 32798.0 313.082855 4696.0 313.119446 21405.0 325.084564 3616.0 326.091644 4178.0 341.11441 1003919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122689 PEPMASS=387.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))car boxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)c1 INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-15-8-12(4-5-16(15)25-10)19-18(22)11-6-13(23-2)9-14(7-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=IGUZIESQHFDLDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122689 SCANS=20254 58.676041 3316.0 69.793633 2411.0 87.118874 2701.0 95.014099 3027.0 114.291809 2703.0 118.645088 3220.0 129.52269 2418.0 136.19873 2698.0 148.027771 9562.0 159.459518 2421.0 160.040527 35901.0 182.286362 2590.0 203.047348 3358.0 212.193451 3804.0 216.990341 3364.0 227.045578 27292.0 254.045456 33726.0 255.041183 25590.0 271.08429 3866.0 283.085052 26021.0 285.088043 123778.0 298.108398 32706.0 341.114014 206646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122690 PEPMASS=365.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)-N-(2-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))car boxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(O)=Nc2ccc3c(c2)N=C(O)C(C)O3)c1 INCHI=InChI=1S/C18H18N2O5/c1-10-17(21)20-15-8-12(4-5-16(15)25-10)19-18(22)11-6-13(23-2)9-14(7-11)24-3/h4-10H,1-3H3,(H,19,22)(H,20,21) INCHIAUX=IGUZIESQHFDLDS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122690 SCANS=20255 63.909481 2314.0 65.656593 2118.0 71.422691 2034.0 78.721848 2002.0 104.269867 2233.0 127.258789 2819.0 267.92276 2470.0 365.110748 253798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122691 PEPMASS=439.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](6-bromo-2-oxochromen-3-yl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc4cc(Br)ccc4oc3=O)c2c1 INCHI=InChI=1S/C22H19BrN2O3/c1-12-3-5-19-17(9-12)16(13(2)25-19)7-8-24-21(26)18-11-14-10-15(23)4-6-20(14)28-22(18)27/h3-6,9-11,25H,7-8H2,1-2H3,(H,24,26) INCHIAUX=VKEWLQSCKJBQFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122691 SCANS=20256 80.049698 4694.0 82.411392 3352.0 91.054199 19256.0 105.06974 6083.0 115.054062 7630.0 116.061592 5979.0 128.061325 6401.0 129.069534 18500.0 130.064545 26765.0 130.075287 4035.0 131.072708 61073.0 131.085175 118110.0 132.080795 5220.0 139.039474 3591.0 143.085266 26260.0 144.080429 74624.0 145.088211 22752.0 145.100906 45262.0 146.096741 34428.0 153.069214 6797.0 154.064651 7311.0 155.072281 30683.0 155.08551 44016.0 156.080307 116804.0 157.088409 2372550.0 158.096252 60925.0 159.099457 22998.0 160.11116 5257.0 168.946671 5713.0 169.088531 7601.0 170.095993 179705.0 171.088959 4205.0 171.104675 36405.0 172.111771 11095050.0 185.106003 37609.0 186.114883 192962.0 208.488724 16577.0 249.948471 60950.0 267.960876 4948.0 268.943604 104689.0 270.941711 101488.0 293.974243 63293.0 393.041321 7115.0 421.035828 37999.0 422.030975 5980.0 439.062775 784239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122692 PEPMASS=461.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](6-bromo-2-oxochromen-3-yl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc4cc(Br)ccc4oc3=O)c2c1 INCHI=InChI=1S/C22H19BrN2O3/c1-12-3-5-19-17(9-12)16(13(2)25-19)7-8-24-21(26)18-11-14-10-15(23)4-6-20(14)28-22(18)27/h3-6,9-11,25H,7-8H2,1-2H3,(H,24,26) INCHIAUX=VKEWLQSCKJBQFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122692 SCANS=20257 58.328739 2944.0 63.03437 2605.0 80.923897 2753.0 82.391289 2836.0 83.615479 2737.0 92.370247 3842.0 104.278061 3503.0 118.646553 4050.0 139.587387 3197.0 159.042053 2970.0 164.341278 2535.0 198.905823 3081.0 242.078934 4146.0 325.356628 3236.0 424.431274 3487.0 461.046295 2053278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122693 PEPMASS=483.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(2,5-dimethylindol-3-yl)ethyl](6-bromo-2-oxochromen-3-yl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc4cc(Br)ccc4oc3=O)c2c1 INCHI=InChI=1S/C22H19BrN2O3/c1-12-3-5-19-17(9-12)16(13(2)25-19)7-8-24-21(26)18-11-14-10-15(23)4-6-20(14)28-22(18)27/h3-6,9-11,25H,7-8H2,1-2H3,(H,24,26) INCHIAUX=VKEWLQSCKJBQFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122693 SCANS=20258 53.98455 2328.0 61.89756 2249.0 70.617943 2227.0 73.546188 2435.0 78.918716 9559.0 104.303848 2671.0 108.990982 2782.0 120.962303 4725.0 148.956924 5933.0 158.476013 2679.0 194.945709 13601.0 278.914734 15052.0 278.986267 3720.0 328.982635 4631.0 356.976776 3768.0 437.053528 4900.0 462.980011 4259.0 482.982483 21609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122694 PEPMASS=190.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122694 SCANS=20259 53.352379 64151.0 55.157589 70116.0 57.034199 67149.0 59.140881 57669.0 62.586231 56779.0 73.93618 59109.0 79.716431 67800.0 84.045303 2553976.0 98.061157 1319861.0 100.040527 101545.0 112.040367 693053.0 136.857559 68418.0 142.051056 4279046.0 148.043945 5500192.0 190.054459 3212622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122695 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122695 SCANS=20260 53.24305 25438.0 56.05024 2996470.0 61.011398 1968945.0 68.050308 194214.0 74.02433 232393.0 74.060707 176276.0 79.614998 29895.0 80.167473 26511.0 85.02919 41642.0 87.026848 176002.0 96.522774 26878.0 98.060562 3414681.0 102.055428 581877.0 104.053322 4358843.0 133.031937 1462370.0 144.065643 3259984.0 146.063416 836981.0 150.058411 1824980.0 150.072372 32904.0 157.933655 36419.0 158.613815 31744.0 174.058136 56791.0 192.068268 26152.0 211.650375 29566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122696 PEPMASS=214.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122696 SCANS=20261 72.631348 23454.0 75.29789 25806.0 92.354439 25371.0 92.361191 33092.0 103.143723 24285.0 118.072853 26599.0 118.626404 31362.0 214.050812 818474.0 228.264038 25497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122697 PEPMASS=381.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122697 SCANS=20262 82.392906 3009.0 84.04525 10485.0 92.372963 2912.0 98.060989 4175.0 104.282463 2116.0 112.040802 2629.0 136.602661 2313.0 142.051163 19906.0 148.043854 28785.0 167.354935 2811.0 190.054428 128782.0 291.697266 2508.0 305.9534 2461.0 310.537445 2289.0 400.406403 2174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122698 PEPMASS=414.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3-fluorophenyl k etone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccc(F)c2)c(OC)c1 INCHI=InChI=1S/C24H28FNO4/c1-29-18-9-10-19(21(15-18)30-2)22-20-8-3-4-11-24(20,28)12-13-26(22)23(27)16-6-5-7-17(25)14-16/h5-7,9-10,14-15,20,22,28H,3-4,8,11-13H2,1-2H3 INCHIAUX=KKBPGJKWTGRXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122698 SCANS=20263 50.01561 12183.0 51.02338 52633.0 52.535622 2561.0 55.018341 21974.0 59.47929 2705.0 66.74662 3142.0 66.994476 3105.0 67.054588 172236.0 67.058693 6478.0 67.281174 3105.0 69.195976 3187.0 71.029457 63270.0 75.023209 6072.0 79.018143 22196.0 79.054581 7259.0 81.07016 13764.0 83.048553 4102.0 91.054298 74603.0 92.38559 3543.0 93.070007 13797.0 95.029633 12365.0 95.048981 5662.0 95.085587 4979.0 97.044861 4527.0 99.023567 4804.0 106.041359 3755.0 107.085892 3138.0 109.064659 2984.0 109.101097 225036.0 113.039864 38691.0 115.870308 2951.0 118.664436 4132.0 119.085564 50999.0 121.064697 160268.0 123.023987 2572925.0 136.051682 15524.0 136.112228 31266.0 136.216644 3703.0 137.059982 15269.0 137.096054 38492.0 139.075302 64250.0 140.050598 60132.0 149.070419 5158.0 151.075226 679634.0 164.049957 4273.0 167.069794 25849.0 175.074829 4237.0 177.090836 5410.0 189.090485 6698.0 201.091156 20725.0 203.105759 6946.0 215.10701 4875.0 231.139069 6954.0 249.148254 3852.0 257.152863 40275.0 258.128479 111077.0 258.15921 5201.0 275.164459 22102.0 276.139008 1403709.0 288.104889 4210.0 301.785339 3467.0 373.152222 14979.0 383.183929 3373.0 396.19754 17714.0 411.882751 3472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122699 PEPMASS=436.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl 3-fluorophenyl k etone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccc(F)c2)c(OC)c1 INCHI=InChI=1S/C24H28FNO4/c1-29-18-9-10-19(21(15-18)30-2)22-20-8-3-4-11-24(20,28)12-13-26(22)23(27)16-6-5-7-17(25)14-16/h5-7,9-10,14-15,20,22,28H,3-4,8,11-13H2,1-2H3 INCHIAUX=KKBPGJKWTGRXQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122699 SCANS=20264 50.677078 2698.0 96.758461 2889.0 104.305878 4186.0 106.944481 2676.0 118.671722 3982.0 131.049835 3712.0 159.043427 4590.0 175.796768 3216.0 196.378647 2641.0 206.076813 2990.0 220.67041 2751.0 251.341507 3074.0 268.074615 3325.0 435.170563 3305.0 436.188721 3992231.0 454.197235 4166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122700 PEPMASS=389.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-3-phenyl-4H-pyrano[2,3 -c]pyrazole-5-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc2c1OCO2 INCHI=InChI=1S/C21H16N4O4/c1-26-14-7-12(8-15-19(14)28-10-27-15)16-13(9-22)20(23)29-21-17(16)18(24-25-21)11-5-3-2-4-6-11/h2-8,16H,10,23H2,1H3,(H,24,25) INCHIAUX=MNMPWITYZHFOAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122700 SCANS=20265 51.023399 14414.0 53.03907 58101.0 55.018341 6776.0 55.552181 4115.0 64.018501 6176.0 65.038986 6193.0 67.054543 4026.0 68.997307 3352.0 77.038857 8961.0 79.029152 14190.0 81.033691 14466.0 89.038399 10402.0 90.033562 3656.0 91.054237 61077.0 92.049438 14704.0 93.05748 4175.0 94.06543 5811.0 95.049133 81473.0 103.054047 76765.0 104.049309 123745.0 104.287827 4070.0 105.033447 36916.0 105.044899 6412.0 106.040413 3602.0 106.065018 5055.0 111.043533 4706.0 113.079437 3533.0 115.054077 122717.0 116.049309 77509.0 117.05751 4016.0 118.06498 20121.0 119.049263 54447.0 119.06031 192159.0 120.044197 5364.0 123.044006 20514.0 125.059723 7900.0 126.870209 3495.0 128.049469 53781.0 129.03389 27723.0 129.043793 4742.0 129.06958 5286.0 130.065506 19096.0 131.049057 4090.0 132.044373 6328.0 134.035873 7436.0 134.059998 23872.0 135.031433 6017.0 136.038498 6523.0 140.049423 82056.0 142.04129 78790.0 142.052567 15475.0 142.064331 4555.0 143.060532 26373.0 144.044479 56804.0 145.027573 4427.0 145.064804 5210.0 146.059845 98951.0 147.043961 63647.0 148.039474 5914.0 150.055618 5044.0 151.038513 80443.0 153.043518 61551.0 153.055618 21632.0 154.064789 45583.0 155.060165 44583.0 156.044739 8404.0 156.066574 3941.0 157.039688 7676.0 157.075668 5554.0 158.047058 67165.0 158.059387 5741.0 159.05455 4585.0 160.015198 5409.0 160.038956 6043.0 161.070862 73765.0 162.018173 4376.0 162.031052 31534.0 162.054169 25749.0 163.026459 18224.0 165.043213 27078.0 165.069229 26924.0 166.07811 4781.0 167.059738 78110.0 167.085327 7407.0 168.05542 5971.0 169.039581 8708.0 169.076324 7363.0 170.047073 8072.0 170.071793 8808.0 171.055084 1358988.0 172.0392 15533.0 173.03421 4639.0 173.070602 60631.0 174.054886 17064.0 175.038651 84255.0 176.033813 6363.0 177.040253 6291.0 177.05542 13403.0 177.070068 6641.0 178.049759 105054.0 178.077484 17649.0 179.059448 25825.0 180.065674 111279.0 180.080444 7819.0 181.076172 28568.0 182.071106 21319.0 183.054062 25990.0 184.025436 4639.0 184.06192 5459.0 185.070923 28965.0 186.041733 32027.0 186.066071 28865.0 187.026352 15129.0 187.050186 19330.0 188.081314 14340.0 189.054352 4757.0 190.026505 20222.0 190.04921 20267.0 190.064026 4412.0 190.079437 5613.0 192.054977 109438.0 193.063766 28405.0 194.070419 80034.0 195.055435 28983.0 195.079514 7035.0 197.033508 7083.0 198.04158 8093.0 199.052185 4494.0 201.065979 6634.0 202.034515 42685.0 204.027969 7224.0 204.081818 7060.0 205.050858 96713.0 205.074478 15293.0 207.064468 12109.0 207.084396 28982.0 208.089676 101429.0 209.081924 20445.0 210.063583 24911.0 211.049759 5362.0 212.058075 15604.0 212.080811 83595.0 213.065201 4763.0 214.036514 297544.0 215.04425 80149.0 216.065582 4345.0 219.068909 5255.0 219.092133 3965.0 220.04924 109713.0 220.078033 7880.0 221.059738 43035.0 222.078506 22936.0 223.073608 11147.0 229.060257 473271.0 232.046494 7144.0 233.070999 18937.0 234.038742 7018.0 234.078232 38040.0 235.076706 69775.0 236.082947 62440.0 237.076721 1052363.0 238.080154 21202.0 239.072693 4720.0 241.060333 16811.0 244.060287 54764.0 244.085693 6764.0 245.055649 13735.0 245.095001 6070.0 247.070084 17088.0 248.07077 22945.0 249.065781 18264.0 250.072098 116880.0 251.069992 74447.0 252.090622 5313.0 254.031357 76662.0 254.058334 6249.0 257.071136 8299.0 260.081146 35816.0 261.039062 4371.0 261.065948 21576.0 262.070435 12747.0 262.099274 8051.0 263.05658 13873.0 263.08252 30022.0 264.066772 14854.0 265.098358 148098.0 266.093445 238445.0 269.054749 100301.0 272.081665 25408.0 273.089874 15880.0 274.099121 7669.0 275.080048 7748.0 276.065948 25626.0 278.066681 37539.0 279.075531 59239.0 280.03363 6886.0 280.090515 81871.0 287.06839 20036.0 288.075775 15818.0 290.092285 59678.0 291.077301 103397.0 292.059814 15702.0 293.091339 214039.0 295.10788 22813.0 299.064667 25352.0 300.078156 8885.0 301.085358 15469.0 302.091125 16079.0 304.073456 8224.0 305.087189 4228.0 306.076324 31822.0 307.070526 265831.0 308.07843 386684.0 309.085968 14752.0 312.07489 4181.0 316.06839 5426.0 316.108154 8834.0 317.078705 42980.0 318.088715 16854.0 319.106354 22935.0 322.083588 26271.0 323.101929 3179064.0 324.109314 109148.0 328.070526 5650.0 329.095123 8017.0 330.085846 18615.0 332.102936 6424.0 334.081421 44605.0 335.088684 5247.0 345.088562 4233.0 346.079895 15500.0 346.119751 16910.0 347.089325 131714.0 348.097351 7280.0 349.104889 71011.0 356.067413 5080.0 357.095459 17852.0 358.104034 6494.0 359.109924 8646.0 362.112701 625600.0 372.097198 81402.0 373.092255 5741.0 389.123535 2451268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122701 PEPMASS=387.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-3-phenyl-4H-pyrano[2,3 -c]pyrazole-5-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc2c1OCO2 INCHI=InChI=1S/C21H16N4O4/c1-26-14-7-12(8-15-19(14)28-10-27-15)16-13(9-22)20(23)29-21-17(16)18(24-25-21)11-5-3-2-4-6-11/h2-8,16H,10,23H2,1H3,(H,24,25) INCHIAUX=MNMPWITYZHFOAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122701 SCANS=20266 55.170559 2587.0 57.318649 2500.0 60.547581 2622.0 65.014137 131443.0 66.634651 2756.0 76.095207 2985.0 82.412971 2959.0 89.01458 5557.0 92.395844 3859.0 96.837227 2779.0 108.021858 18689.0 118.33828 2992.0 118.675148 3056.0 128.037277 2986.0 129.259201 2844.0 136.016464 15972.0 141.034332 4089.0 143.061172 3590.0 155.025208 2497.0 156.033371 2774.0 157.040436 58461.0 159.031326 4239.0 165.045639 57546.0 169.040161 4091.0 183.020432 5967.0 184.027985 10911.0 185.035568 115788.0 192.056839 12409.0 193.415939 2651.0 198.043655 3271.0 208.051544 46332.0 209.563293 5075.0 211.014832 3821.0 212.021942 2716.0 221.024139 2805.0 221.060608 3540.0 222.068878 15806.0 235.062546 185752.0 245.0728 5290.0 250.064041 11711.0 256.088257 5579.0 257.073761 3603.0 258.069702 3959.0 259.088654 19184.0 260.072418 6226.0 270.067535 14246.0 271.074524 4045.0 272.084106 20371.0 273.068115 5550.0 277.061066 3793.0 278.06955 11686.0 279.076996 56169.0 285.077454 6137.0 287.085083 15289.0 288.074066 5060.0 298.058807 3952.0 300.078888 36401.0 307.073364 2824.0 313.073486 5007.0 315.088715 89545.0 316.071838 4127.0 317.078949 5991.0 327.084106 3086.0 342.076477 5884.0 343.083862 183843.0 344.091492 47452.0 357.10025 2736.0 359.115173 11061.0 371.079498 60260.0 372.086395 23127.0 387.110229 1059047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122702 PEPMASS=411.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-3-phenyl-4H-pyrano[2,3 -c]pyrazole-5-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccccc4)c32)cc2c1OCO2 INCHI=InChI=1S/C21H16N4O4/c1-26-14-7-12(8-15-19(14)28-10-27-15)16-13(9-22)20(23)29-21-17(16)18(24-25-21)11-5-3-2-4-6-11/h2-8,16H,10,23H2,1H3,(H,24,25) INCHIAUX=MNMPWITYZHFOAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122702 SCANS=20267 53.8745 2303.0 57.838821 2094.0 63.477711 2387.0 63.630989 2332.0 73.578613 2296.0 136.213364 3015.0 172.214828 2960.0 219.239716 2739.0 220.432129 2368.0 248.621643 2374.0 351.788879 2429.0 411.105682 169671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122703 PEPMASS=391.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-ethylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O4/c1-5-14-6-8-15(9-7-14)17-12-19(25-23(26)18(17)13-24)16-10-20(27-2)22(29-4)21(11-16)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=MJDBAPUVKYHXJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122703 SCANS=20268 55.5695 3106.0 78.853104 2694.0 90.976486 3263.0 99.941101 3121.0 113.091614 3239.0 147.067764 17160.0 147.2715 3301.0 149.023346 23347.0 153.054962 5242.0 184.038712 5762.0 195.055206 7763.0 196.099609 4907.0 197.06955 3287.0 198.09079 15437.0 206.060471 6422.0 211.756378 4431.0 223.086548 16680.0 224.094208 4809.0 225.06546 7290.0 225.101334 5268.0 228.081192 7151.0 234.078018 12785.0 235.086639 5319.0 238.10994 4161.0 243.094284 3718.0 245.079422 3735.0 245.107117 15290.0 246.090866 16034.0 247.057205 2932.0 247.085312 23006.0 248.095245 3042.0 249.100372 4999.0 255.091995 19430.0 256.074341 4737.0 257.108429 12601.0 258.087036 16883.0 259.086304 18413.0 259.122253 15856.0 260.102264 16417.0 261.101776 15393.0 261.132202 3204.0 262.110077 35630.0 263.08136 15613.0 263.117767 23751.0 266.095734 6108.0 269.073669 3498.0 270.09024 18688.0 271.086487 55923.0 271.119293 7477.0 272.095276 24308.0 272.130463 4341.0 273.070221 6393.0 273.102356 133740.0 273.136108 10253.0 274.084808 19861.0 274.114441 4286.0 275.117157 48654.0 276.089691 13098.0 276.125641 5193.0 277.133026 22364.0 282.090149 7802.0 283.086823 29113.0 283.121979 7166.0 284.105957 88684.0 285.101868 46029.0 286.076904 10640.0 286.110565 44098.0 287.082611 23490.0 287.117706 103017.0 288.095062 7210.0 288.129333 25205.0 289.097229 22823.0 290.104553 90105.0 291.113007 50945.0 294.098358 37562.0 297.067383 3882.0 297.1026 17914.0 298.081696 14559.0 299.081055 17220.0 299.117035 116107.0 300.090576 56633.0 300.125732 27513.0 301.096405 133790.0 301.133331 457510.0 302.105011 18889.0 302.141083 65867.0 303.077545 7014.0 304.083954 17877.0 304.120819 49529.0 305.092133 19893.0 305.128967 23148.0 311.081207 5628.0 311.118042 17893.0 312.097992 52340.0 313.097076 57102.0 313.130157 7916.0 314.06839 4481.0 314.105347 50562.0 315.080414 14072.0 315.11319 162099.0 316.093445 34680.0 317.090668 29959.0 317.128723 54713.0 318.10022 34624.0 319.07019 12037.0 319.107758 17568.0 325.097198 12599.0 326.078644 23399.0 327.112061 41136.0 328.08728 22822.0 328.120331 42432.0 329.090088 54205.0 329.128418 302209.0 330.139893 100094.0 331.069061 10648.0 331.107361 33909.0 331.144257 14174.0 332.115112 98065.0 333.0849 66555.0 333.122986 266217.0 334.098572 5011.0 339.112579 5314.0 340.097443 30304.0 341.128113 7003.0 342.100708 7487.0 342.14035 4476.0 343.107788 90590.0 344.088684 114536.0 345.123016 296047.0 346.092987 62131.0 346.134186 4289.0 347.100067 49495.0 347.138977 122615.0 348.109528 7902.0 357.12265 298274.0 358.129486 33045.0 359.095734 56647.0 359.147766 32842.0 360.109497 21552.0 361.117371 533546.0 362.124512 7792.0 363.131622 3875.0 373.119843 6188.0 374.137848 5003.0 375.133545 241927.0 376.140198 24953.0 391.16452 3362449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122704 PEPMASS=389.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-ethylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O4/c1-5-14-6-8-15(9-7-14)17-12-19(25-23(26)18(17)13-24)16-10-20(27-2)22(29-4)21(11-16)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=MJDBAPUVKYHXJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122704 SCANS=20269 55.394192 2942.0 61.56353 2901.0 65.998093 12290.0 88.878578 3134.0 92.995354 12672.0 98.791771 2598.0 109.02961 4888.0 118.036453 2779.0 159.019119 4315.0 166.991043 3625.0 195.091553 3993.0 209.199982 10706.0 216.988312 3852.0 221.072144 19061.0 223.087479 5088.0 245.074173 5094.0 247.089371 20776.0 248.095291 4561.0 254.985718 5421.0 257.190033 3125.0 259.088348 4733.0 260.095764 83149.0 263.119537 5729.0 271.087708 33715.0 273.102478 42556.0 275.083466 20766.0 275.116821 4795.0 276.091583 14800.0 287.08252 11025.0 287.119171 14727.0 288.090454 547289.0 289.098694 45514.0 291.077057 5768.0 292.084839 3412.0 299.083313 6022.0 299.11908 17823.0 300.091217 63524.0 300.126556 8794.0 301.09848 74000.0 302.106995 39297.0 303.112793 21182.0 304.08548 87069.0 304.982788 11910.0 313.097137 24250.0 313.586273 3351.0 315.07663 13164.0 315.114655 18277.0 316.085266 672074.0 320.080292 200139.0 326.069 15776.0 327.114075 23677.0 328.084473 46259.0 328.122131 7123.0 329.09552 28204.0 330.101379 85086.0 331.108856 146492.0 341.093262 191772.0 343.108978 13352.0 344.08017 219487.0 345.086334 4252.0 345.12619 41282.0 355.110443 16762.0 357.126404 4277.0 358.098663 4459.0 359.103973 502585.0 373.119568 57631.0 374.127838 136735.0 389.151031 1626181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122705 PEPMASS=413.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-ethylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O4/c1-5-14-6-8-15(9-7-14)17-12-19(25-23(26)18(17)13-24)16-10-20(27-2)22(29-4)21(11-16)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=MJDBAPUVKYHXJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122705 SCANS=20270 66.750557 2804.0 84.132736 2400.0 84.921341 2301.0 92.385132 3855.0 104.297997 2952.0 111.912392 2599.0 119.379532 2514.0 130.697083 2375.0 133.064682 11288.0 150.853897 2641.0 225.9664 2622.0 228.358963 2664.0 250.839859 3114.0 260.572723 2715.0 300.858124 3145.0 398.128754 2803.0 413.146423 1408367.0 431.157684 5322.0 454.172852 31664.0 772.67218 2619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122706 PEPMASS=779.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-ethylphenyl)-2-oxo-6-(3,4,5-trimethoxyphenyl)hydropyridine-3-carbonitrile CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)nc(O)c2C#N)cc1 INCHI=InChI=1S/C23H22N2O4/c1-5-14-6-8-15(9-7-14)17-12-19(25-23(26)18(17)13-24)16-10-20(27-2)22(29-4)21(11-16)28-3/h6-12H,5H2,1-4H3,(H,25,26) INCHIAUX=MJDBAPUVKYHXJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122706 SCANS=20271 79.673714 3253.0 82.42173 5187.0 99.493469 3103.0 129.564087 3588.0 144.752014 3281.0 258.523346 3157.0 281.927155 3491.0 288.090912 18304.0 316.085449 32291.0 320.079285 4931.0 331.109711 4621.0 341.093628 12228.0 344.079926 11383.0 359.104248 56431.0 389.150574 148872.0 418.95163 3873.0 454.24054 3172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122707 PEPMASS=342.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino ]propanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H15N7O3/c23-12(5-6-16-13-14(24)19-15(25)22-21-13)20-18-8-9-7-17-11-4-2-1-3-10(9)11/h1-4,7-8,17H,5-6H2,(H,16,21)(H,20,23)(H2,19,22,24,25)/b18-8+ INCHIAUX=MBEYJURZBQSTJR-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122707 SCANS=20272 55.018299 10771.0 55.029621 18442.0 56.013611 3640.0 56.55751 3042.0 64.119568 2419.0 65.038887 2698.0 70.040382 13281.0 72.044693 4681.0 72.862877 2294.0 78.769096 2466.0 85.03978 2823.0 89.038719 3529.0 92.049362 5562.0 92.111221 2685.0 97.039627 10174.0 98.034813 3468.0 102.373817 2308.0 104.286743 2912.0 106.064957 3026.0 113.045914 3339.0 116.049408 96991.0 118.065018 107770.0 129.040619 21866.0 130.024689 24618.0 130.065125 18754.0 131.072617 5793.0 133.076263 32028.0 134.060181 15677.0 141.040649 525914.0 142.053391 9952.0 143.060333 580775.0 144.056076 5258.0 144.06813 17991.0 144.080154 3447.0 160.086838 666540.0 183.0513 79034.0 186.066788 5028.0 197.077835 11618.0 214.097366 127798.0 289.914734 2783.0 335.543152 2827.0 342.13031 201662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122708 PEPMASS=340.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino ]propanamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H15N7O3/c23-12(5-6-16-13-14(24)19-15(25)22-21-13)20-18-8-9-7-17-11-4-2-1-3-10(9)11/h1-4,7-8,17H,5-6H2,(H,16,21)(H,20,23)(H2,19,22,24,25)/b18-8+ INCHIAUX=MBEYJURZBQSTJR-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122708 SCANS=20273 54.037941 2157.0 59.126091 2101.0 70.029846 3392.0 71.753159 2381.0 78.320518 2558.0 84.020287 253900.0 95.025131 2958.0 99.02002 12057.0 109.999207 2283.0 116.05043 19341.0 120.259743 2483.0 120.707626 2260.0 127.026207 220423.0 135.131927 2379.0 137.587524 2428.0 137.697525 2245.0 138.030106 2421.0 139.02655 5171.0 141.045959 187478.0 143.061462 39917.0 158.072617 13552.0 181.037659 4032.0 181.45726 2215.0 212.083176 89557.0 223.632599 2411.0 230.560806 2655.0 297.107758 3295.0 312.108948 2930.0 340.116364 237419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122709 PEPMASS=364.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino ]propanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H15N7O3/c23-12(5-6-16-13-14(24)19-15(25)22-21-13)20-18-8-9-7-17-11-4-2-1-3-10(9)11/h1-4,7-8,17H,5-6H2,(H,16,21)(H,20,23)(H2,19,22,24,25)/b18-8+ INCHIAUX=MBEYJURZBQSTJR-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122709 SCANS=20274 50.803879 2271.0 52.033192 2389.0 66.734459 2683.0 73.94268 3267.0 84.83284 2553.0 104.271881 2997.0 130.056473 3010.0 184.688034 2270.0 205.033127 5627.0 236.078278 9079.0 302.456238 2849.0 364.112183 387132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122710 PEPMASS=681.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-indol-3-yl-1-azavinyl)-3-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino ]propanamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CCNc1nnc(O)nc1O)=NN=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H15N7O3/c23-12(5-6-16-13-14(24)19-15(25)22-21-13)20-18-8-9-7-17-11-4-2-1-3-10(9)11/h1-4,7-8,17H,5-6H2,(H,16,21)(H,20,23)(H2,19,22,24,25)/b18-8+ INCHIAUX=MBEYJURZBQSTJR-QGMBQPNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122710 SCANS=20275 51.328468 3191.0 66.433182 3462.0 73.957703 3349.0 81.786797 2864.0 84.020157 150575.0 84.025726 5608.0 92.382988 3245.0 92.388863 2975.0 104.291252 3524.0 116.050613 4629.0 117.903961 3110.0 126.018417 3829.0 127.026283 129329.0 136.215866 3357.0 141.045944 108362.0 143.061844 20840.0 158.072342 12698.0 208.961334 5753.0 212.08342 39757.0 233.491852 3030.0 283.232635 3724.0 335.532471 3076.0 340.116516 368406.0 430.426941 2964.0 521.068604 3456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122711 PEPMASS=243.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Huperzine A CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C2C=C(C)CC1(N)c1ccc(O)nc1C2 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10?,15-/m1/s1 INCHIAUX=ZRJBHWIHUMBLCN-JYXJEATCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122711 SCANS=20276 50.89473 2910.0 79.054443 39675.0 80.04966 29152.0 81.070099 6769.0 91.054443 12022.0 92.049553 4191.0 93.069763 13554.0 93.076607 3093.0 99.985909 2709.0 103.695343 2639.0 105.069809 19816.0 106.065079 72583.0 110.060013 67038.0 115.053558 3596.0 116.049927 2709.0 117.069893 6058.0 118.064217 2914.0 119.072594 6905.0 126.055054 32330.0 128.061554 6163.0 129.069443 17028.0 130.064911 3336.0 131.085052 4192.0 132.044159 16702.0 132.081131 3645.0 133.052032 19446.0 134.049316 4135.0 134.059967 79848.0 134.096405 93931.0 135.055069 11028.0 136.075562 3124.0 137.070526 12875.0 141.070694 3118.0 142.077545 16093.0 143.085739 23488.0 144.08197 3312.0 146.059845 23929.0 147.067734 5743.0 153.069794 19716.0 154.065414 28206.0 155.072403 10481.0 155.085419 21468.0 156.080811 32972.0 156.092636 4339.0 157.100754 11360.0 158.059906 52952.0 158.095093 4955.0 160.075607 12376.0 161.070755 16171.0 165.069672 31045.0 166.064362 24537.0 166.077698 60151.0 167.071762 4465.0 167.085968 5341.0 168.080215 31141.0 168.093903 13981.0 169.052292 3681.0 169.074677 5489.0 169.088608 56104.0 169.102219 6433.0 170.060043 34658.0 170.09642 81411.0 171.103729 4153.0 172.075485 32403.0 172.111786 16720.0 173.070221 5147.0 178.065201 12676.0 179.086639 24164.0 180.080322 60207.0 181.101334 128971.0 182.059845 59850.0 182.09581 22696.0 183.067551 55237.0 183.10379 58158.0 183.118073 3267.0 184.075638 249243.0 184.111633 24033.0 185.06868 4121.0 185.120438 3582.0 186.090912 16368.0 187.08667 46810.0 188.094376 7273.0 191.07106 4058.0 192.079636 21988.0 193.08844 124146.0 194.073654 4754.0 196.075623 337261.0 197.083328 444781.0 198.0914 204309.0 198.126419 67360.0 201.101852 5207.0 206.096802 26688.0 207.103363 5927.0 208.111908 221316.0 209.097916 37729.0 210.091156 399512.0 210.515152 4553.0 211.09906 324450.0 212.107468 31898.0 213.102051 38580.0 224.106842 154866.0 225.138351 5094.0 226.122437 1835159.0 227.117462 131271.0 228.125244 53482.0 233.636932 2874.0 243.148972 2252380.0 257.301331 2935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122712 PEPMASS=265.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Huperzine A CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C1C2C=C(C)CC1(N)c1ccc(O)nc1C2 INCHI=InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3+/t10?,15-/m1/s1 INCHIAUX=ZRJBHWIHUMBLCN-JYXJEATCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122712 SCANS=20277 51.229179 1893.0 52.854469 1972.0 63.837528 1939.0 65.978157 2071.0 86.969414 2222.0 121.049789 2526.0 129.884186 2456.0 175.787811 2156.0 194.261871 2163.0 265.13089 996250.0 283.140381 28863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122713 PEPMASS=510.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-[(4-chlorophenyl)methyl]-5-(methoxycarbonyl)-4-(3,4,5-trimethoxypheny l)-1,4-dihydropyridine-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C25H26ClNO7/c1-30-20-10-16(11-21(31-2)23(20)32-3)22-18(24(28)33-4)13-27(14-19(22)25(29)34-5)12-15-6-8-17(26)9-7-15/h6-11,13-14,22H,12H2,1-5H3 INCHIAUX=GTHXFJCXRJXGSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122713 SCANS=20278 53.3372 2381.0 67.094856 2494.0 68.231339 2963.0 84.003822 2902.0 86.249878 2693.0 90.977074 2886.0 118.656258 3356.0 121.218513 2706.0 137.847824 2784.0 196.645737 3259.0 234.389832 2937.0 383.708557 2910.0 485.469391 3457.0 495.10495 13398.0 510.12854 1371630.0 528.138062 34075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122714 PEPMASS=343.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11.beta.)- CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3 INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122714 SCANS=20279 50.314468 2901.0 53.039009 7610.0 55.01825 7256.0 55.054619 6904.0 60.970951 3962.0 61.028629 16611.0 65.038551 5464.0 67.054573 67217.0 69.033707 14596.0 69.070183 22280.0 71.012947 2968.0 71.049606 3912.0 79.054543 104833.0 81.033287 5315.0 81.070084 85514.0 83.049347 69925.0 85.064827 4989.0 87.044052 13343.0 91.048393 5053.0 91.054321 128322.0 92.353043 3356.0 93.063637 4096.0 93.069946 102458.0 95.048973 20938.0 95.08564 64517.0 97.028061 3150.0 97.064796 213255.0 99.043732 4668.0 103.054031 12198.0 104.258041 3637.0 105.069778 141124.0 105.077591 5573.0 105.961166 3094.0 107.049187 37227.0 107.085388 72608.0 109.064789 141281.0 109.101067 13364.0 111.079803 3522.0 115.053932 13080.0 116.0625 4300.0 117.061172 4722.0 117.069893 88419.0 119.085472 97890.0 121.064697 91220.0 121.101379 31301.0 123.080383 102746.0 128.062057 41688.0 129.069839 125256.0 130.077255 5323.0 131.049347 2984.0 131.085495 199304.0 133.064667 39220.0 133.101059 82191.0 135.080292 59816.0 135.116562 6749.0 137.059418 16552.0 137.09581 16647.0 141.06987 98932.0 142.077744 26741.0 143.08548 182408.0 144.092834 5724.0 145.065186 24624.0 145.101151 129186.0 147.080612 66029.0 147.116364 26947.0 149.096207 43191.0 149.696625 3811.0 151.075104 3457.0 153.069305 25312.0 154.077576 25579.0 155.085571 173013.0 156.092896 15328.0 157.064896 4166.0 157.101135 128404.0 159.080353 45726.0 159.116806 54397.0 161.096069 86180.0 163.075302 5506.0 163.111984 28042.0 163.199951 3354.0 165.069656 25509.0 165.091049 19305.0 166.07753 16654.0 167.085495 57518.0 168.09317 19095.0 169.100998 104739.0 170.107468 4367.0 171.080673 29450.0 171.116852 50219.0 173.0961 104296.0 173.132126 19768.0 175.07518 3732.0 175.111908 50393.0 177.126328 3220.0 178.077332 17197.0 179.085754 49189.0 179.102661 5122.0 180.093109 19281.0 181.101044 106882.0 182.109116 17100.0 183.08049 22576.0 183.116684 69972.0 184.123734 4417.0 185.096466 40845.0 185.131851 22136.0 187.074692 11910.0 187.111603 30299.0 187.148849 5143.0 189.090424 7244.0 189.126984 17455.0 191.086243 23862.0 191.104141 5046.0 192.093094 27472.0 193.10112 58363.0 194.108383 16114.0 195.08046 4967.0 195.116516 92313.0 196.124191 6868.0 197.097137 29977.0 197.132065 52499.0 199.11203 32138.0 199.147934 6866.0 200.118896 4055.0 201.090591 12049.0 201.126678 28062.0 203.085007 18978.0 203.10614 11753.0 204.093094 16507.0 205.101151 49708.0 206.108948 24504.0 207.116959 73618.0 208.124207 14998.0 209.097061 21650.0 209.132019 77102.0 210.103836 4838.0 211.112213 22574.0 211.147903 54008.0 212.118607 4175.0 212.155838 4043.0 213.128006 29806.0 213.163315 15615.0 215.085953 6078.0 215.106094 13698.0 215.142426 17434.0 216.094284 12367.0 217.100494 27428.0 217.121384 8271.0 218.109528 24969.0 219.11644 40211.0 220.124435 7312.0 221.13208 49442.0 222.140213 14355.0 223.110886 30802.0 223.148193 54903.0 224.117981 5735.0 224.155273 12239.0 225.127487 39833.0 225.163605 26217.0 227.10553 3479.0 227.143051 16330.0 229.099533 3492.0 229.122192 13651.0 230.107712 17102.0 231.116333 20477.0 232.123581 34697.0 233.13324 32171.0 235.111099 5442.0 235.147736 41638.0 236.119919 7626.0 236.155807 4733.0 237.126877 22486.0 237.163742 76570.0 238.134811 17632.0 238.170486 7438.0 239.142548 47781.0 239.180679 4084.0 240.150986 31484.0 241.098633 5880.0 241.158401 24168.0 245.131958 27870.0 246.139679 15989.0 247.148132 49203.0 248.118347 5347.0 249.128418 13172.0 249.163116 22720.0 250.135208 17041.0 251.142639 56519.0 251.178833 22684.0 252.15094 4527.0 253.157898 55117.0 254.166962 4622.0 255.142517 9037.0 255.174057 220811.0 259.148529 12797.0 261.130219 4841.0 261.163177 55815.0 263.142548 18653.0 264.152161 3891.0 265.158661 63134.0 266.165955 18905.0 267.138611 14867.0 267.174011 48821.0 269.153046 13878.0 269.188324 6520.0 277.158539 16431.0 279.138611 15389.0 279.17392 137752.0 281.154053 26664.0 283.168945 36456.0 284.17688 3764.0 285.184479 27157.0 287.204865 3473.0 289.158234 22051.0 292.146179 5680.0 295.167664 7576.0 297.149109 16467.0 297.184174 181886.0 297.222473 6054.0 299.164337 63555.0 307.168854 78630.0 308.983337 3675.0 310.156097 7290.0 313.177063 6797.0 315.154266 5867.0 315.194977 200171.0 325.179382 425567.0 343.189972 1189683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122715 PEPMASS=361.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11.beta.)- CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3 INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122715 SCANS=20280 53.0392 7373.0 55.018299 66928.0 55.054649 57576.0 57.034111 9401.0 60.662411 7124.0 61.028858 53239.0 65.039093 13316.0 66.72702 6419.0 67.054573 245338.0 69.033798 93631.0 69.070282 132967.0 71.049553 53517.0 77.038963 7975.0 79.054459 459478.0 81.033867 39474.0 81.070129 426404.0 82.376778 7081.0 83.049316 473827.0 83.085838 11687.0 85.028732 7717.0 85.064957 15075.0 87.044243 135160.0 91.054291 505127.0 93.069908 402066.0 95.049202 83971.0 95.085587 262968.0 96.080452 7056.0 97.064796 1687110.0 98.096382 34457.0 99.044006 12015.0 101.059227 47807.0 103.054352 45708.0 105.062881 11326.0 105.069801 586764.0 107.049026 153375.0 107.08532 207535.0 109.064743 1425977.0 109.10096 27864.0 111.0439 11621.0 111.080452 34339.0 115.054077 59751.0 116.061829 8144.0 117.06971 316121.0 119.049026 17166.0 119.085487 365317.0 121.06469 811907.0 121.101013 115980.0 123.080322 650394.0 125.059441 7106.0 128.061874 125402.0 129.058792 14985.0 129.069778 446546.0 130.077377 27818.0 131.049225 26146.0 131.085495 639742.0 133.064545 133413.0 133.08992 15025.0 133.101105 342840.0 135.080231 158936.0 135.116806 39528.0 137.059647 16056.0 137.096191 40399.0 141.057526 15373.0 141.069794 272811.0 142.077774 204354.0 143.085434 792427.0 144.09314 14622.0 145.065186 89127.0 145.10112 591655.0 146.07309 8270.0 147.080215 302996.0 147.116562 146028.0 148.088531 31439.0 149.05954 16809.0 149.095825 135266.0 151.0755 14159.0 152.061951 11647.0 153.069534 75212.0 154.077469 68452.0 155.085449 591848.0 156.093689 49271.0 157.064468 64227.0 157.101044 661299.0 158.072433 8408.0 158.1091 12366.0 159.080185 165153.0 159.116562 298681.0 160.087875 15685.0 161.096085 185888.0 161.13237 33596.0 162.103851 14945.0 163.075226 29044.0 163.095657 11879.0 163.111542 318490.0 165.069946 74151.0 165.09111 9786.0 166.077591 61854.0 167.085342 260121.0 168.09343 98137.0 169.100998 499815.0 170.072464 8870.0 170.108643 37511.0 171.080521 119340.0 171.116669 352032.0 172.124756 12172.0 173.096069 306249.0 173.13266 120507.0 174.104507 11690.0 175.111664 280235.0 176.118546 6620.0 177.127289 43763.0 178.077576 60910.0 179.069321 12594.0 179.085678 153073.0 179.103912 10619.0 180.092697 66417.0 181.08493 11843.0 181.101105 446282.0 182.109024 108876.0 183.080246 71803.0 183.116669 470944.0 184.088989 9947.0 184.124847 28594.0 185.095963 163818.0 185.132294 140520.0 186.103485 14239.0 187.076263 7714.0 187.111771 128512.0 187.148621 13677.0 189.091217 29375.0 189.127426 78134.0 191.085434 52836.0 191.10585 25935.0 192.09314 76355.0 193.101151 277527.0 194.108383 70051.0 195.081482 33308.0 195.116684 432007.0 196.088699 12468.0 196.124741 51756.0 197.09671 131583.0 197.132126 296431.0 197.151993 14009.0 198.103638 37866.0 198.14035 15323.0 199.111526 165893.0 199.14621 65561.0 200.11972 38925.0 201.091125 16917.0 201.126892 135624.0 203.086151 23675.0 203.106644 58769.0 204.093842 35271.0 205.10141 122054.0 206.108292 107532.0 207.081802 10789.0 207.097519 10868.0 207.117065 274852.0 208.088486 11592.0 208.124893 52975.0 209.09761 71053.0 209.132126 341960.0 210.103302 16528.0 210.141052 9773.0 211.111816 182330.0 211.147217 148300.0 212.119446 37324.0 213.127167 237728.0 213.163895 37953.0 214.134827 66457.0 215.106262 34017.0 215.143066 90001.0 217.100967 38264.0 217.121902 31726.0 218.108368 64251.0 219.116745 113864.0 219.137665 14283.0 220.125122 44464.0 221.09729 13258.0 221.131989 271451.0 222.104904 10689.0 222.14032 36601.0 223.11142 172998.0 223.147827 168980.0 224.119064 32391.0 224.155884 10747.0 225.127121 341318.0 225.164871 39198.0 226.134888 48776.0 227.142853 179861.0 228.150467 30920.0 229.10025 8737.0 229.121994 63758.0 229.158722 51500.0 231.117188 49304.0 231.139587 11202.0 232.123962 47607.0 233.132233 105702.0 233.154495 20198.0 234.103546 13857.0 234.141068 10578.0 235.111603 43999.0 235.147766 107013.0 236.120331 14412.0 236.154526 10819.0 237.127518 153905.0 237.163528 178188.0 238.135269 40821.0 238.171616 46470.0 239.120941 8691.0 239.142868 433934.0 239.178223 31885.0 240.150711 618009.0 241.119476 84012.0 241.159103 169522.0 242.164825 10306.0 243.138397 44482.0 245.131866 36499.0 246.140594 24832.0 247.107697 9456.0 247.14769 49223.0 248.119415 10362.0 249.127777 82703.0 249.159637 50109.0 250.135345 36853.0 251.113373 10787.0 251.143158 228199.0 251.177856 46182.0 252.151352 28907.0 253.127289 20257.0 253.158249 249219.0 254.16597 135561.0 254.653854 7901.0 255.13855 80166.0 255.174255 304001.0 257.153503 92950.0 257.189728 57191.0 259.149139 11803.0 261.127869 11239.0 261.163574 100871.0 263.143524 82799.0 264.151855 29701.0 265.125153 15841.0 265.158173 189005.0 266.164673 82621.0 267.137878 99178.0 267.174438 118056.0 268.146851 27248.0 269.153412 130220.0 269.189667 34596.0 270.16098 65933.0 271.169617 45910.0 277.158783 36347.0 279.138519 42301.0 279.173309 276860.0 281.152924 194812.0 282.160797 15064.0 283.168579 119765.0 284.178223 27824.0 285.147369 53970.0 285.184723 64656.0 289.158386 38180.0 292.144684 9050.0 295.16925 41097.0 297.148499 27370.0 297.183807 279727.0 299.163483 527868.0 300.172394 78280.0 301.180237 30910.0 307.168945 123120.0 310.155609 11168.0 313.179291 38351.0 315.194855 1047927.0 325.179199 579555.0 343.18985 3741410.0 361.200348 9295672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122716 PEPMASS=359.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11.beta.)- CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3 INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122716 SCANS=20281 56.577942 2283.0 58.005489 22240.0 58.395279 2700.0 59.013302 16947.0 60.527649 2661.0 69.034187 2475.0 71.013779 2571.0 72.992393 2930.0 73.02916 26612.0 78.392357 2801.0 80.964973 5956.0 95.050056 14711.0 104.270126 2951.0 109.065727 14335.0 121.066299 5082.0 123.071617 5336.0 123.081551 128785.0 124.35997 2681.0 125.060791 5069.0 133.066254 3189.0 135.081573 40163.0 136.193542 2682.0 137.096802 5932.0 161.097809 41462.0 163.112625 16602.0 163.818481 2569.0 171.081528 3483.0 173.060928 71078.0 174.069153 4989.0 175.075821 5411.0 187.112747 5855.0 189.092194 223298.0 201.128693 5315.0 227.144882 14195.0 229.159882 6356.0 241.159485 12644.0 253.16098 13208.0 255.148636 2723.0 255.174835 29331.0 256.146332 31092.0 257.154877 31082.0 257.182465 3576.0 259.170288 10019.0 264.151459 13763.0 267.175049 3171.0 268.145294 4511.0 269.155762 33002.0 271.170471 77227.0 273.186493 13299.0 279.174683 19038.0 281.158081 3571.0 283.170441 13407.0 285.186035 36375.0 287.165222 30719.0 287.201782 10146.0 295.171356 9969.0 296.140015 3430.0 297.151672 4372.0 297.186249 82597.0 301.181305 10761.0 313.181824 27022.0 315.196899 37988.0 316.167725 9951.0 317.176544 16890.0 331.191681 323624.0 341.176544 17101.0 349.202728 6004.0 359.186737 396838.0 375.180298 21346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122717 PEPMASS=405.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11.beta.)- CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12 INCHI=InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3 INCHIAUX=PQSUYGKTWSAVDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122717 SCANS=20282 58.00544 10489.0 59.01326 4038.0 62.2113 2957.0 73.028976 13398.0 86.89502 2711.0 90.669594 2455.0 92.370499 3985.0 95.050034 4405.0 97.522034 2653.0 103.972366 2489.0 104.28006 3189.0 105.31192 2640.0 109.065742 6114.0 118.641037 2743.0 123.081573 74985.0 135.081467 10502.0 136.20015 3282.0 137.097702 3855.0 157.963943 2637.0 161.096848 20099.0 173.061295 23136.0 189.092148 86266.0 208.685135 6722.0 220.620926 2615.0 227.143875 5073.0 241.160507 4036.0 253.160553 5361.0 255.175659 15542.0 256.147034 26206.0 257.155243 16775.0 259.171448 9810.0 268.145905 4527.0 268.868958 2617.0 269.155151 25726.0 271.170074 49785.0 273.186218 11526.0 279.173798 3217.0 280.148102 3321.0 283.170044 12077.0 285.187225 19623.0 287.165985 26284.0 295.170074 5932.0 297.1875 31440.0 301.179718 13884.0 313.181519 17283.0 315.199402 3932.0 316.168488 11334.0 317.17807 10491.0 331.191681 152036.0 341.175385 5415.0 359.186707 735372.0 375.182831 10862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122718 PEPMASS=371.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)-2-{2-[(phenylmethoxy)carbonylamino]acetylamino}propanoic a cid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccc(O)cc1)N=C(O)CN=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25) INCHIAUX=YYPNBRMRXNXSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122718 SCANS=20283 68.067741 2453.0 71.024849 14818.0 74.345123 2505.0 82.435417 3489.0 83.025047 6028.0 84.009018 21556.0 92.417419 2817.0 93.034737 18775.0 99.019997 301315.0 107.050217 3194.0 108.840622 2323.0 110.012207 24067.0 111.019997 18811.0 113.035538 24188.0 119.050232 141611.0 138.929459 3432.0 146.025192 9732.0 146.061783 11498.0 158.061172 9712.0 160.041107 3193.0 162.056656 9983.0 163.040253 57385.0 174.055801 21810.0 175.088242 14409.0 176.072189 10258.0 180.067078 32218.0 192.06723 3105.0 201.067245 115049.0 219.077621 53147.0 263.067505 394639.0 264.6474 2996.0 288.049561 2648.0 342.99704 2759.0 356.955536 2709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122719 PEPMASS=373.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)-2-{2-[(phenylmethoxy)carbonylamino]acetylamino}propanoic a cid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccc(O)cc1)N=C(O)CN=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25) INCHIAUX=YYPNBRMRXNXSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122719 SCANS=20284 61.828701 2744.0 65.039001 122347.0 65.042831 4451.0 70.675217 3129.0 73.985817 3121.0 74.023987 5817.0 77.997383 4004.0 79.054153 4246.0 86.12661 2864.0 91.054382 4238201.0 103.054123 12698.0 104.334953 2517.0 107.049171 33263.0 115.053963 17219.0 119.049171 19962.0 120.071823 5622.0 120.080833 119053.0 121.064552 14504.0 123.043602 6474.0 130.065353 4470.0 131.04892 54366.0 132.080612 4467.0 133.065048 4933.0 134.059265 6294.0 135.043915 88249.0 135.067795 201932.0 136.075745 112043.0 137.223907 3136.0 146.060013 4690.0 148.075668 113536.0 149.059402 31948.0 153.055099 4270.0 159.043869 42604.0 165.054123 3711.0 177.054382 74621.0 181.100693 19042.0 182.080505 21928.0 191.085358 12943.0 193.097092 7565.0 194.071472 11041.0 195.081375 6876.0 209.095886 179805.0 213.090775 195440.0 219.080307 4242.0 226.122375 704688.0 237.090332 24904.0 254.115723 5406.0 255.101089 141202.0 267.07132 3584.0 272.127777 563300.0 283.143707 410075.0 311.137329 11920.0 327.133087 7539.0 329.149048 409109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122720 PEPMASS=395.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)-2-{2-[(phenylmethoxy)carbonylamino]acetylamino}propanoic a cid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccc(O)cc1)N=C(O)CN=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25) INCHIAUX=YYPNBRMRXNXSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122720 SCANS=20285 56.7962 2600.0 58.631008 3011.0 65.03878 3473.0 65.907021 2523.0 68.15596 2595.0 82.436882 3996.0 86.371277 2819.0 91.04837 5228.0 91.054359 109782.0 118.709427 3153.0 126.678757 2713.0 136.076233 3230.0 158.057373 28975.0 185.488495 2791.0 188.067963 5987.0 204.062729 17925.0 212.323547 5253.0 232.057739 669596.0 287.064697 4581.0 351.131165 40290.0 390.051239 2878.0 393.086487 3237.0 395.120911 3842168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122721 PEPMASS=743.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-hydroxyphenyl)-2-{2-[(phenylmethoxy)carbonylamino]acetylamino}propanoic a cid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccc(O)cc1)N=C(O)CN=C(O)OCc1ccccc1 INCHI=InChI=1S/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25) INCHIAUX=YYPNBRMRXNXSDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122721 SCANS=20286 53.003529 3195.0 71.024597 16703.0 83.024849 19727.0 84.008904 74190.0 93.034714 34291.0 98.011719 6520.0 99.019997 667081.0 107.050247 6283.0 110.012192 68874.0 111.019997 54021.0 113.035606 66713.0 119.050163 346757.0 132.045776 4421.0 133.053375 3705.0 134.061356 5735.0 143.363617 3662.0 146.061462 19174.0 153.072601 3375.0 158.061066 21646.0 159.032471 4107.0 160.040283 13505.0 162.055298 12812.0 163.040085 66138.0 165.043381 5614.0 174.055756 65548.0 175.087631 36299.0 176.071381 32665.0 180.066513 65038.0 191.083038 12707.0 192.066772 6671.0 199.278549 3316.0 201.066818 338820.0 202.050507 7376.0 219.077698 43218.0 263.067261 1584771.0 371.123688 60702.0 611.141357 4195.0 726.843872 3914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122722 PEPMASS=190.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-(1H-indol-3-yl)acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 INCHIAUX=KTHADMDGDNYQRX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122722 SCANS=20287 73.929314 77943.0 74.605797 63654.0 100.008751 70545.0 103.054619 392999.0 116.985039 71248.0 118.617073 87737.0 118.808693 74550.0 121.574471 71476.0 130.065338 72071968.0 131.068359 76272.0 162.054886 139784.0 185.828232 70838.0 190.086075 1259774.0 204.45369 79869.0 205.000397 74525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122723 PEPMASS=349.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carb onitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1ccc(O)cc1 INCHI=InChI=1S/C19H13FN4O2/c20-12-5-1-11(2-6-12)17-16-15(10-3-7-13(25)8-4-10)14(9-21)18(22)26-19(16)24-23-17/h1-8,15,25H,22H2,(H,23,24) INCHIAUX=CUJBWMXEYXZZJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122723 SCANS=20288 51.022919 4446.0 61.540371 3219.0 64.017937 4302.0 65.038559 4733.0 71.028893 3552.0 72.276314 3607.0 79.028793 6664.0 82.393578 3673.0 89.038254 5223.0 90.041481 4026.0 91.054237 34407.0 92.371201 4410.0 94.040878 3718.0 95.049187 49073.0 106.039299 5786.0 107.048187 22901.0 109.044724 58180.0 110.039948 4090.0 110.047523 22085.0 112.055107 5835.0 116.047882 6223.0 118.064178 4502.0 119.049026 193460.0 120.044289 188914.0 121.044823 81568.0 122.039841 73884.0 122.059883 397698.0 123.023132 20487.0 130.040283 4516.0 131.048477 21178.0 133.04364 33137.0 134.039093 13500.0 134.05957 7635.0 136.055099 7017.0 137.050827 477089.0 144.044617 44573.0 146.039062 5420.0 146.059418 17540.0 147.043839 541662.0 148.038559 7647.0 148.063782 5736.0 149.038864 13529.0 150.042343 14066.0 158.039429 37689.0 160.031036 7510.0 161.049011 6223.0 162.034622 16247.0 162.054749 169818.0 164.036362 5712.0 164.050262 98368.0 165.06897 13819.0 166.037323 3514.0 171.05545 45080.0 172.038269 43901.0 172.055328 17826.0 173.049835 4284.0 174.05368 8038.0 175.054352 16822.0 176.034164 37027.0 176.057709 23430.0 179.060776 20095.0 183.034363 4409.0 183.05986 8074.0 185.050842 51537.0 185.06723 4713.0 186.05365 5573.0 187.049866 125798.0 188.05806 4061.0 189.045639 271712.0 189.064789 20770.0 197.075546 13401.0 199.066193 5391.0 200.061264 17705.0 202.056793 5882.0 203.048782 7504.0 204.055603 78086.0 206.070877 5748.0 210.046097 91124.0 210.070236 14652.0 211.078796 8562.0 212.06131 66831.0 212.086258 15204.0 213.045166 15816.0 213.06868 8042.0 214.04068 6218.0 216.080643 19840.0 220.07547 7856.0 222.071274 13874.0 225.070358 69158.0 226.078552 604584.0 227.071762 16306.0 228.057159 30481.0 228.0793 4087.0 229.049118 53326.0 230.051666 117868.0 230.07309 17672.0 237.056534 5005.0 237.081009 4752.0 238.040115 150019.0 238.065903 132577.0 239.072998 41583.0 239.097687 13006.0 240.081375 290108.0 246.065933 4254.0 249.053848 41608.0 250.058914 158039.0 251.066788 29541.0 255.067017 895824.0 255.092194 65806.0 256.048157 5480.0 256.073273 16408.0 265.074951 30816.0 266.060516 155936.0 266.0914 6295.0 267.06488 5624.0 267.092865 69681.0 281.073151 4552.0 282.079773 7611.0 283.087128 7132473.0 284.095337 79272.0 304.0672 29056.0 317.064209 175469.0 322.098297 25880.0 323.033142 3600.0 349.109192 2530215.0 396.821533 4090.0 437.192261 3584.0 674.480896 4132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122724 PEPMASS=347.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carb onitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1ccc(O)cc1 INCHI=InChI=1S/C19H13FN4O2/c20-12-5-1-11(2-6-12)17-16-15(10-3-7-13(25)8-4-10)14(9-21)18(22)26-19(16)24-23-17/h1-8,15,25H,22H2,(H,23,24) INCHIAUX=CUJBWMXEYXZZJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122724 SCANS=20289 50.003071 3037.0 65.014076 304253.0 65.997917 3233.0 77.013847 2456.0 79.955338 2387.0 89.014267 26550.0 93.034523 9686.0 104.300308 3287.0 104.306686 2987.0 109.029617 3762.0 116.02504 5593.0 116.070328 2397.0 117.034691 17832.0 118.02932 9905.0 119.030083 10826.0 132.02002 3155.0 132.481583 2578.0 133.045868 3373.0 142.029938 43580.0 144.045181 30048.0 146.041519 12573.0 156.045685 2683.0 156.92746 2815.0 159.02623 26626.0 163.030579 4989.0 165.196243 2568.0 168.045944 3294.0 169.040939 11647.0 170.041473 16937.0 171.057068 10379.0 183.036423 197396.0 183.054718 11592.0 187.03154 6205.0 202.042603 15888.0 210.047333 48615.0 212.212189 2789.0 212.258209 2405.0 224.064438 32657.0 225.071838 27595.0 226.042267 100220.0 228.057373 3320.0 237.072662 21264.0 238.068146 4638.0 239.051544 16661.0 248.065216 4716.0 252.060043 2807.0 253.052963 98969.0 262.066406 5055.0 264.082611 4074.0 274.068451 3595.0 276.062866 3911.0 281.07312 152911.0 291.096924 4435.0 302.069031 3833.0 347.095032 1180432.0 352.033936 3099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122725 PEPMASS=695.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-3-(4-fluorophenyl)-4-(4-hydroxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carb onitrile CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1ccc(O)cc1 INCHI=InChI=1S/C19H13FN4O2/c20-12-5-1-11(2-6-12)17-16-15(10-3-7-13(25)8-4-10)14(9-21)18(22)26-19(16)24-23-17/h1-8,15,25H,22H2,(H,23,24) INCHIAUX=CUJBWMXEYXZZJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122725 SCANS=20290 65.014214 17875.0 104.299133 2893.0 117.237389 2913.0 121.686592 2715.0 157.987946 3678.0 166.059555 3143.0 183.036484 3523.0 185.415512 3894.0 216.599792 3007.0 253.053604 4106.0 266.988007 3152.0 271.727356 3463.0 281.073364 34547.0 347.095306 69354.0 509.32724 3567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122726 PEPMASS=434.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-methylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO5/c1-17-8-10-19(11-9-17)31-13-12-27-18(2)24(26(29)32-15-14-30-3)22-16-23(28)20-6-4-5-7-21(20)25(22)27/h4-11,16,28H,12-15H2,1-3H3 INCHIAUX=YUKWYFAHLXHGQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122726 SCANS=20291 53.842579 2925.0 59.0495 12110.0 65.039017 29869.0 67.054573 12567.0 72.639832 3369.0 79.054581 44678.0 82.393806 3824.0 84.880867 3055.0 91.054382 164095.0 92.37204 3389.0 93.06971 4721.0 105.069901 59176.0 105.522324 2809.0 107.049026 22679.0 107.085564 217010.0 109.064827 17804.0 115.054428 47170.0 117.069862 50311.0 119.060272 7395.0 120.056923 3542.0 124.051849 3878.0 126.0466 3825.0 128.587402 2861.0 133.06456 3319.0 135.068756 5729.0 135.080444 177537.0 162.14241 2888.0 167.072723 28154.0 168.080673 16196.0 169.064713 4270.0 180.081207 4099.0 194.096634 27741.0 195.067505 55687.0 195.10289 21700.0 196.0755 85481.0 205.089081 7621.0 206.096664 11700.0 207.067917 50061.0 208.075699 157097.0 209.083664 6457.0 210.091278 7368.0 221.083328 16893.0 222.055344 52675.0 222.091293 165305.0 223.062714 729115.0 223.098602 112916.0 224.070419 206153.0 224.106888 4275.0 231.845032 2857.0 236.070343 161835.0 250.086075 1375677.0 251.092789 26990.0 294.111267 3259.0 314.353485 3234.0 358.143372 2246391.0 434.191406 35137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122727 PEPMASS=456.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-methylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO5/c1-17-8-10-19(11-9-17)31-13-12-27-18(2)24(26(29)32-15-14-30-3)22-16-23(28)20-6-4-5-7-21(20)25(22)27/h4-11,16,28H,12-15H2,1-3H3 INCHIAUX=YUKWYFAHLXHGQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122727 SCANS=20292 53.54985 2594.0 56.265099 3122.0 59.25592 2960.0 77.754967 2575.0 80.531967 2655.0 87.657806 2723.0 95.816422 2848.0 104.286072 3468.0 106.014191 2724.0 113.295433 3100.0 118.652603 4527.0 138.013184 2696.0 456.177734 3205985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122728 PEPMASS=432.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-methylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO5/c1-17-8-10-19(11-9-17)31-13-12-27-18(2)24(26(29)32-15-14-30-3)22-16-23(28)20-6-4-5-7-21(20)25(22)27/h4-11,16,28H,12-15H2,1-3H3 INCHIAUX=YUKWYFAHLXHGQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122728 SCANS=20293 57.25301 2433.0 58.766739 2426.0 61.634171 2186.0 107.050087 15919.0 166.066025 10106.0 172.040619 14915.0 182.061722 3726.0 192.045898 12636.0 194.061218 230933.0 195.068893 84609.0 196.07634 6308.0 210.05571 12715.0 212.072067 18072.0 221.048645 5211.0 222.056015 38821.0 223.064041 20028.0 226.051315 5147.0 238.050751 73833.0 239.058746 29862.0 266.081177 22087.0 297.100677 491208.0 431.975677 2944.0 432.181549 185978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122729 PEPMASS=478.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-methylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(C)cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO5/c1-17-8-10-19(11-9-17)31-13-12-27-18(2)24(26(29)32-15-14-30-3)22-16-23(28)20-6-4-5-7-21(20)25(22)27/h4-11,16,28H,12-15H2,1-3H3 INCHIAUX=YUKWYFAHLXHGQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122729 SCANS=20294 54.694 2636.0 58.437592 2119.0 63.546799 2390.0 92.894829 2648.0 99.260101 2685.0 107.049294 2535.0 195.070114 3414.0 297.101044 22995.0 341.368225 2507.0 432.183136 12340.0 485.108368 2734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122730 PEPMASS=378.896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-2-(4-bromophenyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(Br)cc2)oc2ccc(Br)cc12 INCHI=InChI=1S/C15H8Br2O2/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8H INCHIAUX=YCZRTOOLBBTTDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122730 SCANS=20295 66.736343 2935.0 75.758621 2988.0 92.025772 57676.0 92.368858 4718.0 94.041283 4955.0 102.046463 61822.0 110.036339 11250.0 120.020569 81180.0 121.028519 6406.0 130.948761 22197.0 136.199371 3325.0 138.031113 157906.0 142.948776 39019.0 146.881348 3170.0 165.06987 51005.0 170.944046 38429.0 172.959259 42907.0 179.956055 26586.0 180.964539 157103.0 182.943695 25370.0 182.957947 6269.0 193.065079 31759.0 198.938705 169662.0 206.943817 106195.0 215.942078 5724.0 216.949509 51857.0 221.05954 294344.0 242.978806 4755.0 255.988144 16114.0 258.87384 4363.0 258.976379 3811.0 271.982788 758689.0 298.969757 254778.0 299.977539 119890.0 315.970642 3383.0 331.967316 223613.0 378.895874 3976938.0 379.265198 12111.0 419.919769 3896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122731 PEPMASS=457.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2,6-bis[(4-nitrophenyl)carbonylamino]hexanoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27) INCHIAUX=WHJBDEUJUMNSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122731 SCANS=20296 66.75457 2287.0 80.050423 5905.0 80.437851 2442.0 89.013634 2430.0 108.022186 2360.0 118.0299 40398.0 122.024963 61445.0 122.034447 3971.0 136.04068 9372.0 148.028214 14201.0 148.039978 3039.0 152.442001 2333.0 165.030685 70522.0 166.015656 3497.0 176.071259 3096.0 203.083038 14039.0 215.083084 16539.0 258.089142 15833.0 289.958618 2411.0 353.126801 4997.0 381.121124 33943.0 425.110931 156445.0 457.137939 36046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122732 PEPMASS=459.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2,6-bis[(4-nitrophenyl)carbonylamino]hexanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27) INCHIAUX=WHJBDEUJUMNSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122732 SCANS=20297 52.79324 3745.0 55.626381 2815.0 57.407242 3462.0 60.577332 3161.0 63.023251 3703.0 67.054611 13002.0 73.962883 3036.0 76.031113 6100.0 79.854874 2882.0 82.050323 2777.0 84.081062 122305.0 92.025841 437698.0 93.616226 3021.0 94.065292 5961.0 104.026062 11498.0 112.313148 3328.0 120.02063 454408.0 136.015579 195338.0 144.102173 34876.0 150.018616 2874990.0 150.496674 3992.0 168.029129 17610.0 170.174408 3133.0 179.094315 4023.0 191.094055 29823.0 208.214935 17809.0 233.09198 1775934.0 293.113159 5251.0 303.20163 6956.0 427.123566 56932.0 441.138 5678.0 459.152527 25241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122733 PEPMASS=481.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2,6-bis[(4-nitrophenyl)carbonylamino]hexanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27) INCHIAUX=WHJBDEUJUMNSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122733 SCANS=20298 50.111359 3073.0 51.329491 2498.0 69.43409 2468.0 79.091766 2636.0 99.994614 3358.0 104.29776 3380.0 112.501152 2564.0 118.664726 3301.0 210.151993 2903.0 481.132629 1130189.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122734 PEPMASS=503.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2,6-bis[(4-nitrophenyl)carbonylamino]hexanoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H22N4O8/c1-33-21(28)18(23-20(27)15-7-11-17(12-8-15)25(31)32)4-2-3-13-22-19(26)14-5-9-16(10-6-14)24(29)30/h5-12,18H,2-4,13H2,1H3,(H,22,26)(H,23,27) INCHIAUX=WHJBDEUJUMNSJS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122734 SCANS=20299 56.388378 2514.0 80.05024 5873.0 112.834221 2719.0 113.002937 2975.0 118.029961 31133.0 121.10334 2345.0 122.024773 47706.0 136.040619 4162.0 148.027924 15875.0 151.70343 2566.0 160.611359 2660.0 165.030396 31288.0 166.014313 4375.0 203.083115 13997.0 207.766296 16410.0 249.555405 2750.0 258.088226 4198.0 267.027313 3277.0 381.121735 12827.0 425.110687 135476.0 457.13736 121006.0 457.199432 2710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122735 PEPMASS=337.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dicumarol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122735 SCANS=20300 50.193531 3857.0 53.03904 18457.0 58.102219 2984.0 65.038986 20007.0 65.741257 2724.0 68.997398 88933.0 71.226357 3047.0 77.038773 3905.0 79.054482 116741.0 91.054314 169326.0 93.033569 6133.0 95.049156 247053.0 103.054092 13237.0 107.049011 311485.0 111.0429 3257.0 119.049232 45003.0 121.028313 682224.0 130.453064 3515.0 139.039764 8640.0 145.273514 3017.0 147.044174 3500.0 162.504166 5259.0 163.038788 4731096.0 175.038757 703863.0 259.717529 3073.0 279.084137 7435.0 290.898254 3295.0 292.097107 3377.0 293.100098 35551.0 294.462555 3144.0 305.100037 5716.0 307.078522 15374.0 321.095001 41321.0 322.103973 5452.0 337.070007 634428.0 337.123535 51671.0 337.17334 20734.0 337.233521 13419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122736 PEPMASS=335.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dicumarol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O INCHI=InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2 INCHIAUX=DOBMPNYZJYQDGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122736 SCANS=20301 73.970818 2557.0 81.070343 2489.0 104.311707 3646.0 117.034492 424526.0 118.210587 2268.0 118.514572 2495.0 158.013031 2619.0 161.024323 1585235.0 164.280853 2297.0 182.346085 2788.0 194.008484 2828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122737 PEPMASS=346.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=JXSWMXARKJHFCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122737 SCANS=20302 56.771301 3045.0 57.045219 5877.0 58.99543 3423.0 67.030144 3161.0 67.082489 3574.0 84.985893 16705.0 91.054337 5689.0 92.389442 3695.0 93.057503 17676.0 94.041107 3662.0 104.049042 10942.0 104.294998 4427.0 106.040077 5997.0 106.06472 4101.0 107.023827 6889.0 107.048866 4781.0 108.044167 14736.0 108.055496 17412.0 108.080803 3669.0 109.064903 13262.0 111.043022 6104.0 120.044052 22939.0 120.287666 3155.0 121.052238 76206.0 121.064697 22252.0 123.067619 44504.0 124.050484 13268.0 124.075592 4091.0 125.017159 3289.0 132.044281 51416.0 133.051727 30608.0 134.060074 21068.0 136.075562 104172.0 137.045746 93973.0 139.991333 29861.0 140.027008 3753.0 146.059906 27099.0 147.068085 15032.0 149.045776 107006.0 150.01239 3342.0 150.053604 141117.0 150.996109 33014.0 151.061325 290948.0 152.027634 13129.0 153.022964 14515.0 154.007187 5227.0 161.045441 15975.0 162.053787 95536.0 163.06134 110417.0 164.070923 5845.0 168.022568 78867.0 170.03804 7042.0 177.022583 10985.0 179.055817 3164.0 181.0177 1024810.0 183.033401 6703.0 186.032806 10819.0 195.033386 2604737.0 209.248352 9635.0 213.044449 25490.0 222.0448 12536.0 222.269852 3507.0 223.028183 3232367.0 236.059174 24538.0 302.330017 3983.0 311.337158 4006.0 313.839478 3276.0 328.08609 12261.0 346.095428 42428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122738 PEPMASS=344.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=JXSWMXARKJHFCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122738 SCANS=20303 52.049992 2663.0 57.975201 33071.0 63.76152 2471.0 65.014267 4498.0 65.998108 12858.0 66.009377 2638.0 66.758408 4000.0 71.129837 2604.0 73.970337 4033.0 79.030006 83014.0 92.025146 4060.0 92.398132 3951.0 100.814842 2441.0 106.041107 34451.0 118.67894 3230.0 122.035683 4484.0 134.023682 55040.0 135.031494 4063.0 138.013351 27681.0 147.031265 33608.0 149.046997 607019.0 152.028656 5625.0 160.040146 6159.0 162.055466 2744.0 165.04158 6009.0 178.985519 3442.0 179.003677 215428.0 180.011475 1005496.0 181.019226 216977.0 181.037491 5539.0 193.019226 15622.0 194.028427 38573.0 195.034973 212565.0 210.019135 4249.0 210.037491 2838.0 221.014252 41174.0 238.072968 4849.0 254.068665 13464.0 255.07663 51554.0 270.100098 221314.0 344.082672 183003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122739 PEPMASS=368.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=JXSWMXARKJHFCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122739 SCANS=20304 77.29261 2896.0 81.116547 2631.0 84.166031 2878.0 89.939697 2566.0 92.386459 3698.0 94.116158 2192.0 102.171417 2387.0 104.292526 3061.0 112.383636 2657.0 122.208443 2487.0 165.533325 2344.0 173.042923 4210.0 204.007462 53859.0 213.038696 3532.0 217.01535 12043.0 218.022842 59521.0 231.750061 2522.0 245.010162 29102.0 353.053711 4986.0 368.078156 2495918.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122740 PEPMASS=689.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-5-3-4-6-10(9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=JXSWMXARKJHFCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122740 SCANS=20305 73.96492 3122.0 74.424454 3195.0 84.266434 2878.0 88.517677 3080.0 92.392952 3256.0 95.741379 2754.0 104.301979 4155.0 134.023575 3233.0 142.293686 3167.0 149.017609 2859.0 149.047241 32444.0 179.004211 4700.0 180.011475 45170.0 181.019012 3995.0 195.035431 4574.0 270.100037 6924.0 344.083191 44423.0 717.011353 3365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122741 PEPMASS=382.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]-N- benzylcarboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(O)=NCc2ccccc2)ccc1O INCHI=InChI=1S/C21H23N3O4/c1-3-28-17-11-15(9-10-16(17)25)19-18(13(2)23-21(27)24-19)20(26)22-12-14-7-5-4-6-8-14/h4-11,19,25H,3,12H2,1-2H3,(H,22,26)(H2,23,24,27) INCHIAUX=SEWZRBLHMWLQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122741 SCANS=20306 55.018421 12300.0 56.050201 5798.0 65.039093 21679.0 67.018463 6510.0 68.013573 4371.0 68.997513 3485.0 71.0243 6127.0 79.054604 4625.0 84.044708 66489.0 89.038963 5734.0 91.054413 1858906.0 94.028923 86378.0 95.024643 3412.0 96.008087 138331.0 96.044357 76543.0 106.065163 75702.0 108.08078 204523.0 109.039619 19306.0 110.023582 6381.0 111.055237 6537.0 112.039337 7001.0 114.054703 6108.0 115.054367 6643.0 117.033386 12122.0 118.672958 3247.0 123.043671 3927.0 127.050201 5902.0 130.065308 11194.0 135.044067 17549.0 137.034561 1288174.0 139.05011 130401.0 139.061722 6162.0 143.048859 22542.0 145.028549 31555.0 151.075058 6032.0 156.081039 4236.0 157.570557 2852.0 158.059753 32372.0 159.044479 7065.0 161.059509 21932.0 163.038712 104445.0 165.505295 4031.0 166.086121 3362.0 169.737686 2842.0 175.062729 22647.0 175.087509 3076.0 176.070099 25183.0 184.076279 4619.0 186.054062 29337.0 187.039062 38130.0 189.054764 13906.0 189.090805 29919.0 191.070084 183839.0 204.101837 166822.0 215.069702 41880.0 217.085236 25469.0 227.081619 12362.0 232.096664 126553.0 233.407654 2911.0 234.112427 39903.0 244.107834 1727220.0 256.132904 229863.0 275.100891 4316.0 293.115417 3929.0 322.143097 143667.0 337.026062 3132.0 339.169891 206359.0 355.605804 2982.0 365.149292 12826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122742 PEPMASS=380.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]-N- benzylcarboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(O)=NCc2ccccc2)ccc1O INCHI=InChI=1S/C21H23N3O4/c1-3-28-17-11-15(9-10-16(17)25)19-18(13(2)23-21(27)24-19)20(26)22-12-14-7-5-4-6-8-14/h4-11,19,25H,3,12H2,1-2H3,(H,22,26)(H2,23,24,27) INCHIAUX=SEWZRBLHMWLQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122742 SCANS=20307 52.775269 2272.0 60.560692 2389.0 65.772469 2467.0 65.998192 6359.0 68.618019 2148.0 82.029556 5603.0 92.411263 2925.0 104.320778 3210.0 108.021637 12203.0 109.029503 18178.0 109.040428 5277.0 134.024704 2855.0 135.045029 23755.0 136.040588 2752.0 148.064453 3446.0 148.218216 2647.0 158.060989 42049.0 159.045029 67481.0 160.040222 61964.0 160.053528 5598.0 173.048141 16680.0 174.055969 117557.0 174.954834 3550.0 175.063889 252079.0 176.071609 415589.0 179.085739 2750.0 204.102737 58188.0 205.700531 2620.0 209.412872 9971.0 216.053604 14609.0 225.079605 16636.0 226.085999 23872.0 237.1035 4639.0 242.093475 31213.0 265.097504 4153.0 282.268188 2984.0 291.113983 96455.0 293.093201 85845.0 307.108582 455303.0 308.117249 28107.0 309.123505 35149.0 337.155823 1012258.0 380.161743 58541.0 387.292389 2915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122743 PEPMASS=426.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="[6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]-N- benzylcarboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(O)=NCc2ccccc2)ccc1O INCHI=InChI=1S/C21H23N3O4/c1-3-28-17-11-15(9-10-16(17)25)19-18(13(2)23-21(27)24-19)20(26)22-12-14-7-5-4-6-8-14/h4-11,19,25H,3,12H2,1-2H3,(H,22,26)(H2,23,24,27) INCHIAUX=SEWZRBLHMWLQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122743 SCANS=20308 54.803661 2486.0 55.20676 2198.0 57.506039 2523.0 82.433594 2405.0 88.17659 2678.0 89.624924 2485.0 91.420998 2908.0 92.417648 2672.0 104.332741 3271.0 105.851372 2396.0 109.029442 5040.0 118.708717 2420.0 124.149422 2503.0 135.0448 3095.0 158.061172 5758.0 160.040726 10398.0 160.951843 3216.0 174.056534 12897.0 174.404755 2846.0 175.063797 61741.0 176.071732 109124.0 204.102859 27266.0 226.088287 9575.0 242.093338 3431.0 291.113586 27089.0 293.093231 22309.0 307.108795 147723.0 308.117218 18167.0 309.126312 18315.0 337.155823 194147.0 380.161865 101780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122744 PEPMASS=404.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]-N- benzylcarboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2NC(O)=NC(C)=C2C(O)=NCc2ccccc2)ccc1O INCHI=InChI=1S/C21H23N3O4/c1-3-28-17-11-15(9-10-16(17)25)19-18(13(2)23-21(27)24-19)20(26)22-12-14-7-5-4-6-8-14/h4-11,19,25H,3,12H2,1-2H3,(H,22,26)(H2,23,24,27) INCHIAUX=SEWZRBLHMWLQDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122744 SCANS=20309 50.80146 2766.0 53.292999 2336.0 54.84066 2275.0 61.519421 2146.0 62.762402 2443.0 67.359016 2199.0 70.801567 2744.0 73.967339 4735.0 115.439552 2956.0 121.466789 2643.0 123.306168 2568.0 175.630112 2532.0 239.077927 3373.0 256.851624 2466.0 280.783966 2691.0 361.152313 44030.0 404.157532 1262299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122745 PEPMASS=476.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dime thylhydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H18BrN5O3S/c1-9-13(23-18(28-9)12-7-11(20)5-6-14(12)27-4)8-29-19-24-15-16(25(19)3)21-10(2)22-17(15)26/h5-7H,8H2,1-4H3,(H,21,22,26) INCHIAUX=PRNAQHLYVJWCIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122745 SCANS=20310 53.039242 3893.0 62.501099 3496.0 69.033913 191419.0 70.555206 3498.0 77.038887 5392.0 78.046707 65144.0 103.054321 3787.0 104.049294 14760.0 104.062119 7953.0 105.033272 4741.0 105.05732 98743.0 106.041206 27145.0 118.041061 8344.0 128.06218 6737.0 129.022736 4060.0 130.065033 22791.0 131.049164 131192.0 131.073135 5755.0 132.045547 9628.0 132.056885 157195.0 133.052231 958977.0 136.196854 4237.0 139.335052 3529.0 144.056885 23730.0 145.06456 6727.0 146.072769 15757.0 150.334564 3877.0 156.057434 7392.0 156.964813 20193.0 158.060211 80848.0 159.044601 4951.0 159.06781 188314.0 168.964417 5254.0 172.075638 23149.0 173.083694 21617.0 174.06781 24607.0 180.964615 3884.0 184.075775 91383.0 184.959656 2716440.0 196.946716 111262.0 197.049454 87409.0 197.95491 5000.0 200.070541 28795.0 201.077728 5687.0 208.959686 91976.0 209.954422 31060.0 209.971085 16631.0 210.977951 4856.0 211.97049 2853005.0 212.954971 21154.0 222.976074 49741.0 225.98494 33973.0 229.980011 44901.0 231.444016 3637.0 235.971375 5138.0 236.978256 22962.0 237.986099 143691.0 249.985519 30405.0 252.99733 44097.0 264.972076 46004.0 279.996552 5027394.0 281.22052 4063.0 321.02298 92004.0 340.052795 4997.0 476.038025 348710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122746 PEPMASS=498.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dime thylhydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H18BrN5O3S/c1-9-13(23-18(28-9)12-7-11(20)5-6-14(12)27-4)8-29-19-24-15-16(25(19)3)21-10(2)22-17(15)26/h5-7H,8H2,1-4H3,(H,21,22,26) INCHIAUX=PRNAQHLYVJWCIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122746 SCANS=20311 63.293411 2621.0 66.384064 3300.0 67.483612 2471.0 69.033943 20512.0 69.969841 2818.0 78.046143 3010.0 105.057404 5778.0 118.648354 4143.0 131.049286 16050.0 132.057068 19491.0 133.052094 90376.0 156.968521 3228.0 158.059845 11770.0 159.068115 31534.0 164.797562 3190.0 172.074646 3762.0 184.076096 11364.0 184.789673 3178.0 184.959564 311027.0 196.947784 4519.0 208.18309 14194.0 208.959396 16649.0 211.970337 428807.0 218.023041 93786.0 219.030655 76667.0 219.052841 4142.0 222.975433 5068.0 223.05162 3420.0 225.98851 4511.0 229.981781 3828.0 237.985474 33125.0 249.987335 4724.0 252.998352 4278.0 279.996368 245601.0 287.962555 13717.0 438.632446 3214.0 472.967133 3016.0 483.001282 22912.0 498.020081 1646265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122747 PEPMASS=474.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dime thylhydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)nc(C)nc3n2C)c(C)o1 INCHI=InChI=1S/C19H18BrN5O3S/c1-9-13(23-18(28-9)12-7-11(20)5-6-14(12)27-4)8-29-19-24-15-16(25(19)3)21-10(2)22-17(15)26/h5-7H,8H2,1-4H3,(H,21,22,26) INCHIAUX=PRNAQHLYVJWCIL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122747 SCANS=20312 65.998123 4777.0 69.967957 2372.0 73.95649 4061.0 78.918617 5623.0 123.831261 2973.0 148.038574 4106.0 152.028641 15393.0 154.008255 2891.0 161.047333 31331.0 163.062531 36058.0 166.007019 2896.0 192.998322 5920.0 193.018829 249899.0 194.026642 1750168.0 195.034332 172730.0 209.050003 93419.0 211.201965 4154.0 213.877289 2823.0 228.137482 2870.0 263.966583 6772.0 276.092224 6732.0 341.119598 2895.0 474.023895 124963.0 816.393311 2794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122748 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=16-Hydroxyhexadecanoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCCCCCO INCHI=InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) INCHIAUX=UGAGPNKCDRTDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122748 SCANS=20313 53.03912 2863.0 55.018242 3485.0 55.054729 132015.0 55.0578 5434.0 57.033852 9884.0 57.070358 138721.0 67.054626 67540.0 69.033569 3443.0 69.070267 209427.0 71.049507 11572.0 71.08181 4071.0 71.085876 78916.0 73.065453 6980.0 79.054497 42663.0 81.070137 102888.0 83.049377 15359.0 83.0858 129409.0 85.064713 9186.0 85.101509 34578.0 91.054413 5736.0 93.07003 73954.0 95.085587 84845.0 97.064789 48935.0 97.101227 70150.0 99.07991 4337.0 101.059273 2780.0 101.095947 3224.0 107.085602 57805.0 109.101112 41185.0 111.080544 30457.0 111.11631 20251.0 115.075333 14109.0 121.101112 55230.0 123.116592 25529.0 125.096191 30431.0 125.132629 3088.0 129.090775 14705.0 135.116959 48628.0 137.132339 12046.0 139.111496 31129.0 143.106506 9147.0 149.132538 43150.0 153.127151 26942.0 157.122192 3328.0 163.147964 34771.0 167.143494 21462.0 171.13858 3248.0 177.163818 12038.0 181.158768 11622.0 195.210983 3238.0 219.210632 108934.0 237.22113 67385.0 255.233124 3844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122749 PEPMASS=271.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=16-Hydroxyhexadecanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCCCCCO INCHI=InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) INCHIAUX=UGAGPNKCDRTDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122749 SCANS=20314 75.094803 2102.0 94.743568 2427.0 94.96711 2632.0 104.305397 2895.0 113.452629 2120.0 136.229706 3020.0 136.428101 2134.0 185.430862 3132.0 223.09079 2428.0 225.222687 28482.0 253.217331 8316.0 270.981873 4698.0 271.228058 520110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122750 PEPMASS=273.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=16-Hydroxyhexadecanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCCCCCCCO INCHI=InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) INCHIAUX=UGAGPNKCDRTDHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122750 SCANS=20315 53.038841 2344.0 55.05471 68859.0 57.033741 2848.0 57.070339 68087.0 67.054573 40787.0 69.070251 114333.0 71.049423 3535.0 71.085854 42080.0 79.054718 24104.0 81.070068 57684.0 83.049278 3116.0 83.080643 4192.0 83.085762 70434.0 85.064636 3985.0 85.101418 18541.0 91.054451 2834.0 93.069923 41317.0 95.085632 41527.0 97.064819 27734.0 97.101143 37379.0 104.285133 2817.0 107.085373 30412.0 109.101173 20561.0 111.080269 15759.0 111.116386 10579.0 115.075447 5242.0 121.101471 31061.0 123.117508 17189.0 124.996391 2239.0 125.095703 12321.0 135.079926 2162.0 135.11673 24434.0 137.132904 4522.0 139.112305 18079.0 139.148285 2453.0 143.1064 4084.0 149.132248 23106.0 153.127304 13333.0 161.006027 2708.0 163.147842 21174.0 167.142288 13936.0 177.163177 5331.0 181.158417 8472.0 185.152802 2619.0 195.176224 2426.0 219.210571 68276.0 237.220963 52367.0 255.230728 3805.0 273.166229 15069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122751 PEPMASS=461.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122751 SCANS=20316 50.635769 6673.0 53.002399 6815.0 55.01825 51030.0 56.049961 26737.0 56.134998 6703.0 58.065529 710305.0 66.737396 6382.0 68.049744 43915.0 68.997437 45721.0 69.033813 27515.0 70.065407 159551.0 71.012833 44641.0 71.036926 35625.0 72.044701 43406.0 74.060364 14536.0 74.53746 6232.0 79.018227 12512.0 80.049759 6745.0 81.033607 25751.0 82.065323 31806.0 83.012878 211799.0 84.044456 84703.0 86.060143 329701.0 91.898308 6621.0 95.012749 29621.0 97.028313 34777.0 97.05172 6716.0 98.059982 1672136.0 99.007721 32255.0 100.075462 28412.0 103.053886 16035.0 107.012573 43006.0 107.049591 7585.0 109.028374 118726.0 110.060013 11473.0 115.054192 113170.0 117.069817 14357.0 121.064613 7327.0 122.060013 9276.0 123.007553 78806.0 124.039291 10672.0 124.075737 36725.0 125.023148 70144.0 126.054871 267823.0 127.004242 6557.0 127.038727 31139.0 127.054489 32688.0 128.071091 49374.0 129.069641 63212.0 131.048553 8749.0 134.05954 9781.0 135.007263 40420.0 137.022949 108800.0 139.026291 7114.0 140.070175 9371.0 141.018127 54584.0 142.049164 10706.0 145.064575 302574.0 147.079834 7603.0 150.054581 12408.0 151.002457 35984.0 152.034088 13777.0 152.070648 126775.0 153.018127 161346.0 154.049622 425256.0 154.085709 7836.0 155.033539 12201.0 155.061035 7372.0 155.084961 6263.0 156.065079 13603.0 157.037872 20179.0 157.064636 48132.0 159.07991 30815.0 160.051468 8291.0 163.040009 9156.0 165.01828 10875.0 165.069214 9768.0 166.050079 8024.0 166.996887 13996.0 167.084503 11673.0 169.01268 50185.0 169.063293 11195.0 170.044449 28332.0 171.079926 15014.0 172.060196 235912.0 173.059875 112956.0 174.067139 79067.0 175.074936 66541.0 178.997238 44040.0 179.08577 13751.0 180.065125 175158.0 181.012329 40984.0 181.064407 14694.0 183.028061 7797.0 183.080139 30454.0 184.051682 8501.0 185.05954 103362.0 186.067047 14829.0 187.039383 6601.0 187.075043 169924.0 193.065094 13122.0 195.07962 78675.0 196.060364 13321.0 197.059479 53808.0 198.076645 99766.0 199.075012 57244.0 200.046494 27651.0 201.054352 3734190.0 203.069794 28603.0 205.06456 8622.0 207.080093 43569.0 208.060287 177868.0 209.059814 15510.0 210.066467 12334.0 211.040771 9113.0 211.049789 7048.0 211.074966 316249.0 212.046616 101101.0 213.054321 893933.0 214.061905 29490.0 215.070038 7178.0 217.013107 14368.0 218.056061 8438.0 219.063324 10310.0 221.059357 30000.0 223.074799 140469.0 224.04892 12274.0 225.054276 44994.0 225.091049 7464.0 226.070679 241063.0 227.032944 31843.0 227.069458 94102.0 229.049515 58955.0 229.085388 10844.0 231.064743 25923.0 233.060593 9527.0 235.074783 136888.0 237.054703 67352.0 237.091965 11275.0 238.061615 15357.0 239.069702 509268.0 240.041275 92697.0 241.04892 82187.0 242.05687 125565.0 243.066238 13522.0 243.097137 36502.0 247.074417 26591.0 249.053986 25026.0 250.061676 40006.0 251.069855 182208.0 252.04158 86702.0 253.049103 64375.0 253.084412 28731.0 254.028854 7153.0 254.056808 207812.0 255.028442 78906.0 255.064804 122226.0 256.075348 10667.0 257.04422 117061.0 257.080261 118235.0 258.051575 249183.0 259.059021 31659.0 261.053619 33124.0 263.069641 160509.0 264.043823 22175.0 265.04895 60134.0 265.08429 35850.0 266.056824 71937.0 267.032898 13657.0 267.064514 320061.0 268.036011 1268754.0 269.080658 35999.0 270.051971 83276.0 271.06012 26288.0 273.077118 84424.0 277.048584 26362.0 278.056671 26075.0 279.064545 400062.0 281.043976 46216.0 281.079498 38187.0 283.059509 1902644.0 285.074951 142877.0 286.047913 38781.0 286.085632 6566.0 289.048584 35021.0 291.064301 127409.0 292.035797 40902.0 293.043671 10426.0 293.080627 26710.0 294.051331 114149.0 295.059143 51489.0 297.101593 108388.0 301.070007 306703.0 305.045105 7279.0 307.058685 272698.0 308.067474 29739.0 309.073517 46501.0 312.122437 107992.0 317.043274 36902.0 319.058105 73622.0 320.030151 47760.0 321.037567 13574.0 322.046509 385144.0 323.05304 12954.0 325.071777 24256.0 335.053436 188281.0 337.069672 433897.0 338.043152 10842.0 347.079865 11631.0 348.024445 11124.0 350.041321 1538564.0 353.065857 47609.0 362.101532 9592.0 363.048401 84970.0 365.064148 454760.0 375.072693 8556.0 376.080017 81984.0 380.11557 10980.0 381.059479 356504.0 393.08551 9248.0 398.08609 193622.0 399.070892 28632.0 407.124573 7836.0 408.1073 290629.0 426.11734 9258017.0 443.143982 1476040.0 444.12796 1635154.0 461.154388 493339.0 462.138824 30743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122752 PEPMASS=459.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122752 SCANS=20317 63.02359 3653.0 63.590179 2942.0 65.998093 15950.0 68.997864 22135.0 69.034218 7441.0 71.013367 3952.0 79.018372 5254.0 81.034233 4181.0 83.013947 29619.0 83.049713 2770.0 84.009064 31611.0 85.029457 4138.0 87.008659 58973.0 91.018692 13860.0 93.034393 15128.0 95.013779 27528.0 96.008827 6321.0 96.993309 50351.0 97.029373 19281.0 99.008659 19341.0 100.076897 5375.0 107.014069 4971.0 108.021606 25334.0 109.029404 35665.0 110.024933 3568.0 111.008919 117230.0 119.013901 7688.0 121.029823 16651.0 123.009033 29510.0 124.016312 28024.0 124.98793 13596.0 125.024696 47947.0 125.072243 22886.0 126.020477 4228.0 126.056343 33222.0 134.025055 25258.0 135.008835 30190.0 135.045273 234027.0 136.19928 3619.0 136.988235 6544.0 137.024673 26822.0 137.049179 3433.0 137.834488 2950.0 138.032089 3811.0 138.057785 2951.0 139.014893 20621.0 140.071579 15030.0 141.019501 7383.0 142.014618 139207.0 142.998627 69030.0 145.029556 17850.0 147.045532 14431.0 149.024353 8003.0 149.996048 4453.0 150.019592 35606.0 151.003662 19251.0 151.027359 44489.0 152.071503 6567.0 153.018829 5059.0 157.065475 3826.0 158.037827 5799.0 159.045258 47386.0 161.024551 112343.0 161.039917 4279.0 162.019653 20995.0 162.03331 5714.0 163.0047 23628.0 163.027237 51676.0 163.040329 59717.0 164.011627 66232.0 164.035431 14946.0 164.072021 14429.0 165.043518 3454.0 166.013062 3073.0 167.022598 11999.0 168.029999 37653.0 168.06633 14739.0 169.024887 5429.0 169.062317 14034.0 171.045288 16718.0 172.053177 34456.0 173.024597 17977.0 173.060883 189718.0 174.032349 61330.0 175.040497 12668.0 177.030472 21305.0 178.014679 20528.0 178.998825 6922.0 180.030289 20112.0 181.038284 35028.0 181.065552 3773.0 182.081924 16808.0 183.044128 4833.0 183.081253 20361.0 184.025879 4492.0 185.060486 28537.0 186.032379 3881.0 187.04007 87656.0 187.076462 3806.0 188.04866 32580.0 188.071762 3167.0 189.019501 14601.0 189.055573 38118.0 190.05191 3606.0 191.035416 5216.0 193.063614 6650.0 194.021606 7941.0 195.018127 3528.0 195.041946 14472.0 195.07843 29246.0 196.023697 24988.0 196.054214 25117.0 197.06105 38134.0 199.041672 7253.0 199.07637 63516.0 200.048874 4695.0 201.022858 5704.0 201.055908 184956.0 202.026703 4015.0 203.035446 24137.0 203.071243 39349.0 204.042221 5710.0 207.078156 27766.0 208.060822 5131.0 209.060928 51044.0 210.067566 20120.0 211.040131 19718.0 211.075958 78870.0 212.048676 6475.0 213.055527 15940.0 213.087479 7338.0 215.035324 6513.0 215.071274 5180.0 217.051163 4221.0 221.060623 7358.0 223.076141 37459.0 224.048843 28128.0 224.070175 3892.0 225.056274 67525.0 225.089798 39706.0 226.062836 6369.0 227.034775 21940.0 227.071365 55652.0 228.045532 4449.0 229.050217 17941.0 230.022369 3909.0 235.040115 44982.0 235.075882 14012.0 237.055939 26825.0 238.063278 7915.0 239.071686 66753.0 240.043381 5531.0 241.051926 3773.0 241.08609 7309.0 243.067139 44303.0 245.044693 64030.0 247.059631 13389.0 248.047104 12209.0 249.056458 26460.0 250.063187 5031.0 251.072052 17118.0 252.043289 41386.0 252.102905 7297.0 253.020615 7283.0 253.050598 221859.0 253.082718 7241.0 253.112335 6552.0 254.058884 28759.0 254.120422 4301.0 255.032318 7347.0 255.066299 45161.0 256.038818 23975.0 257.081635 4411.0 258.053497 5709.0 261.054016 6986.0 262.126312 4094.0 263.073547 26894.0 265.0495 14264.0 265.084991 5889.0 266.056915 7781.0 267.066284 128793.0 268.036713 4886.0 269.080353 5053.0 270.052948 6074.0 271.06134 71203.0 271.097076 18277.0 273.078247 4187.0 274.048706 15714.0 277.050568 21258.0 279.065063 6490.0 283.061829 5791.0 285.077332 5267.0 289.073486 92024.0 291.066345 24645.0 292.038635 5502.0 293.045074 6769.0 294.053772 4464.0 294.116455 3516.0 295.061646 6508.0 297.076111 18174.0 298.520599 4477.0 300.123199 5527.0 303.029175 4327.0 307.060974 12802.0 309.076019 23112.0 310.079956 3818.0 310.144592 7609.0 311.057465 13108.0 312.124542 43192.0 314.104279 24394.0 318.076569 4408.0 325.070953 3999.0 327.086456 17438.0 335.053894 14641.0 336.125061 11860.0 352.083252 19838.0 353.094147 51315.0 354.076813 10647.0 354.134308 35293.0 356.11377 17769.0 370.089325 27599.0 371.101013 69508.0 372.146271 27825.0 374.124481 613028.0 379.12973 15951.0 380.114807 17758.0 396.072418 7785.0 397.058258 4150.0 397.084839 3758.0 397.139313 35424.0 398.124634 74619.0 415.151764 93112.0 416.135254 238749.0 424.104584 7207.0 441.130341 18115.0 442.114441 427019.0 459.140961 518312.0 460.124878 88908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122753 PEPMASS=443.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Oxytetracycline hydrochloride///oxytetracycline///Oxytetracycline CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)C1C(O)=C(C(=N)O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12 INCHI=InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1 INCHIAUX=IWVCMVBTMGNXQD-PXOLEDIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122753 SCANS=20318 51.262009 3172.0 55.018318 14854.0 58.065529 118211.0 58.165779 3407.0 62.446571 3322.0 63.320419 3061.0 68.049477 4487.0 68.997307 4249.0 69.178711 2953.0 70.065407 36748.0 71.013222 5056.0 71.036728 4310.0 72.044907 4047.0 81.033623 3856.0 82.065399 3339.0 83.01281 47921.0 84.044502 13381.0 86.060066 60689.0 95.012543 6125.0 97.029007 10558.0 98.059967 312452.0 99.007698 4821.0 107.012657 7039.0 109.02829 16977.0 115.054108 26688.0 117.069878 6419.0 123.0075 12838.0 124.039787 3843.0 125.022957 12623.0 126.054787 37968.0 127.054413 4408.0 128.070435 6275.0 129.06987 7363.0 135.007156 14212.0 137.023148 17475.0 141.017944 13764.0 145.064438 65611.0 151.003326 3656.0 152.070602 16542.0 153.017914 23920.0 154.049683 67565.0 155.03508 3188.0 157.064545 12099.0 159.079529 4625.0 166.997253 3052.0 169.013184 7554.0 169.063538 5476.0 172.060303 38591.0 173.059341 21055.0 174.067017 13206.0 175.075012 7157.0 178.997192 6801.0 180.065674 28076.0 180.081131 3795.0 181.013214 5858.0 183.079361 5599.0 185.059906 29242.0 187.075272 28880.0 195.080627 25657.0 197.060242 3904.0 198.075623 6794.0 199.074768 12028.0 201.054276 680012.0 207.081314 6054.0 208.059616 21626.0 210.345566 5042.0 211.074982 72911.0 212.045883 28135.0 213.054276 198823.0 220.973404 3237.0 221.060089 6257.0 223.074539 23842.0 224.047363 4205.0 225.055588 7312.0 225.088348 3545.0 226.070786 71568.0 227.033188 6420.0 227.070053 18996.0 229.048569 15867.0 235.075653 37956.0 237.05513 11406.0 239.069901 103043.0 240.04213 16276.0 241.048828 15782.0 242.057037 27697.0 243.095413 3728.0 249.054276 5508.0 250.062042 3794.0 251.069778 31275.0 252.04097 21092.0 253.048828 12879.0 254.056931 48200.0 255.027969 18199.0 255.064102 16000.0 257.044464 18539.0 257.080231 19621.0 258.052094 44593.0 259.060242 4565.0 261.05426 4285.0 263.068756 30901.0 265.048004 14388.0 266.056183 20890.0 267.064087 67324.0 268.035858 275745.0 270.051849 17517.0 273.075226 13423.0 279.064484 71690.0 281.044678 6331.0 281.078979 5034.0 283.059357 382506.0 285.076172 29306.0 286.046173 13097.0 289.047943 4410.0 291.064209 21206.0 292.035126 12761.0 294.052704 27006.0 295.060028 13309.0 297.098511 21108.0 301.070099 70027.0 307.0578 43280.0 312.122223 18682.0 317.044464 5451.0 319.059174 17606.0 320.029663 6736.0 322.046722 86313.0 325.07074 3907.0 335.053528 34900.0 337.06955 82055.0 350.041351 321039.0 352.080231 4638.0 353.06543 7623.0 363.050659 16347.0 365.063904 96482.0 376.080841 5900.0 380.113159 4871.0 381.06015 149799.0 398.085052 46484.0 399.067993 13537.0 408.107117 108077.0 426.117279 2064828.0 443.143494 193672.0 444.127777 21441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122754 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-HYDROXYBENZOIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)cc1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122754 SCANS=20319 53.88932 54807.0 65.039337 124248.0 65.542839 56955.0 82.413551 57248.0 92.391731 63029.0 93.034599 30119136.0 99.883881 58626.0 136.229416 52721.0 137.024353 1727233.0 158.567001 57861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122755 PEPMASS=139.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-HYDROXYBENZOIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)cc1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122755 SCANS=20320 51.02372 7132.0 53.03928 242950.0 55.018501 16605.0 56.14735 7062.0 65.039169 46919.0 66.7435 6442.0 67.054863 41578.0 68.99791 7207.0 77.039108 10564.0 79.927849 8738.0 81.034058 13393.0 95.049622 1676232.0 104.286743 8183.0 105.045128 39028.0 111.044289 39065.0 121.028633 971748.0 121.038597 44157.0 139.026703 10603.0 139.038956 306577.0 145.955048 6839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122756 PEPMASS=301.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-phenyl-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino]pro panamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccccc1 INCHI=InChI=1S/C13H14N6O3/c1-8(15-10-12(21)16-13(22)19-17-10)11(20)18-14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-7+ INCHIAUX=UWYJJBNHEBMUFA-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122756 SCANS=20321 56.093102 2242.0 67.02977 76009.0 68.024963 3766.0 69.008987 4743.0 73.960091 3138.0 84.020218 62808.0 84.025833 3010.0 91.055367 20663.0 95.0252 9022.0 97.004982 2605.0 104.296631 4292.0 110.035828 15501.0 111.019951 15382.0 112.015282 4942.0 112.05172 321133.0 114.227203 2257.0 118.660942 2475.0 119.061478 42649.0 125.035332 5071.0 126.01828 13092.0 127.026573 22067.0 136.221695 2769.0 136.931625 6146.0 138.03093 21532.0 139.025757 4473.0 153.041977 52564.0 154.049377 2985.0 155.057266 3191.0 164.926987 9200.0 168.041245 5346.0 181.036835 187225.0 185.412781 2818.0 196.046875 4298.0 198.062943 10128.0 215.09465 5272.0 258.099426 71132.0 266.983002 2609.0 301.105499 379317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122757 PEPMASS=303.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-phenyl-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino]pro panamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccccc1 INCHI=InChI=1S/C13H14N6O3/c1-8(15-10-12(21)16-13(22)19-17-10)11(20)18-14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-7+ INCHIAUX=UWYJJBNHEBMUFA-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122757 SCANS=20322 51.023449 3715.0 53.039021 40581.0 54.034321 4418.0 56.758049 2756.0 57.045292 6918.0 66.742401 3403.0 69.008659 55017.0 69.045143 77505.0 69.992577 21076.0 70.029121 20657.0 71.0131 15925.0 71.024437 5414.0 74.74707 2835.0 77.03904 11531.0 79.054466 135824.0 81.033722 4115.0 83.024048 15527.0 84.01963 5805.0 84.055801 428776.0 84.959892 13636.0 85.039963 10665.0 86.071243 14034.0 87.019043 4234.0 91.05426 70791.0 92.062134 13473.0 94.065178 15178.0 95.023979 28393.0 95.049118 15729.0 104.04937 182011.0 106.065018 86972.0 110.034897 19575.0 112.050591 25529.0 113.034233 5939.0 114.029472 5924.0 118.65419 4018.0 121.075928 2394477.0 123.976341 2795.0 127.06131 6774.0 128.045639 18144.0 130.025055 4795.0 130.061646 6329.0 138.029633 93093.0 147.091476 329601.0 151.28624 3042.0 153.040405 82459.0 155.056168 2398881.0 156.039993 6130.0 160.70369 3323.0 164.602478 2762.0 175.086456 62938.0 181.035156 54628.0 183.050934 95380.0 183.068359 5620.0 211.4496 3159.0 232.082718 14104.0 247.88942 2929.0 271.081787 12607.0 303.177246 5706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122758 PEPMASS=325.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-phenyl-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino]pro panamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccccc1 INCHI=InChI=1S/C13H14N6O3/c1-8(15-10-12(21)16-13(22)19-17-10)11(20)18-14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-7+ INCHIAUX=UWYJJBNHEBMUFA-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122758 SCANS=20323 50.560341 2127.0 55.698978 2149.0 73.791351 2485.0 92.379967 3215.0 148.048523 2231.0 165.006653 2371.0 177.038651 3132.0 184.912399 2269.0 193.446228 2479.0 313.266754 2112.0 325.101044 238174.0 348.567017 2340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122759 PEPMASS=603.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-((1E)-2-phenyl-1-azavinyl)-2-[(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))amino]pro panamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(O)nc1O)C(O)=NN=Cc1ccccc1 INCHI=InChI=1S/C13H14N6O3/c1-8(15-10-12(21)16-13(22)19-17-10)11(20)18-14-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,15,17)(H,18,20)(H2,16,19,21,22)/b14-7+ INCHIAUX=UWYJJBNHEBMUFA-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122759 SCANS=20324 50.512371 2530.0 50.939999 2327.0 55.22126 2825.0 57.019119 2659.0 57.188339 2277.0 65.324783 2859.0 73.13765 2540.0 73.960457 2870.0 75.968483 2566.0 92.387939 2613.0 110.855492 2837.0 112.051712 15172.0 136.222488 3062.0 301.104736 30829.0 316.55246 2893.0 357.673584 3029.0 396.666565 2670.0 541.596863 3085.0 547.144226 2770.0 607.735107 3026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122760 PEPMASS=351.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=33993-25-8 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3ccccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=MWHKPYATGMFFPI-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122760 SCANS=20325 59.013309 2995.0 71.013512 5563.0 73.949722 3589.0 82.394257 2964.0 83.013313 2393.0 84.2416 2349.0 85.028778 2886.0 101.024406 14178.0 113.024406 10338.0 143.050385 562954.0 161.04567 83797.0 214.926895 9045.0 266.94281 2382.0 305.104065 15942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122761 PEPMASS=329.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=33993-25-8 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3ccccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=MWHKPYATGMFFPI-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122761 SCANS=20326 50.194302 2239.0 65.336617 2589.0 98.984207 35993.0 104.279602 3305.0 185.041306 5670.0 195.865677 2641.0 211.292908 2736.0 329.099152 2155132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122762 PEPMASS=305.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=33993-25-8 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3ccccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=MWHKPYATGMFFPI-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122762 SCANS=20327 53.75346 2441.0 55.018139 3422.0 59.013451 24363.0 71.013496 45479.0 72.992889 3916.0 73.029297 5974.0 82.384468 2665.0 83.013741 3734.0 85.029358 22768.0 87.008636 3563.0 92.37323 2965.0 95.013763 3161.0 98.726082 2755.0 101.024544 78587.0 104.278061 2685.0 113.024597 46305.0 115.055603 2990.0 118.966431 64358.0 143.050369 2717273.0 146.961273 400493.0 161.0457 167862.0 166.473465 2536.0 174.956253 376977.0 220.928329 4466.0 276.919769 3752.0 304.914764 39696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122763 PEPMASS=353.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[e]1,4-dioxan-6-yl)-2-oxoethyl)-3-methyl-1,3-dihydroquinazoli ne-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2ccccc2n(CC(=O)c2ccc3c(c2)OCCO3)c1=O INCHI=InChI=1S/C19H16N2O5/c1-20-18(23)13-4-2-3-5-14(13)21(19(20)24)11-15(22)12-6-7-16-17(10-12)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3 INCHIAUX=ISIIMBVWHRPYFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122763 SCANS=20328 53.038929 3973.0 68.997543 3641.0 69.033913 2958.0 72.24762 2721.0 77.039337 2439.0 79.054527 11291.0 80.836433 2754.0 104.049461 5119.0 105.033249 4006.0 107.012817 18103.0 132.044357 704451.0 136.199875 2960.0 149.059265 27009.0 150.054779 160460.0 153.054916 15005.0 163.038773 1348826.0 178.064667 3620.0 189.065704 219114.0 191.033936 11217.0 206.059998 11785.0 217.060638 172543.0 217.460007 3063.0 222.054962 26792.0 229.156403 2880.0 234.055161 13038.0 250.087021 4585.0 265.07373 22710.0 278.080933 25052.0 294.9216 2861.0 296.091278 3511.0 320.893982 2856.0 322.070465 139963.0 353.112488 528757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122764 PEPMASS=375.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2-(2H,3H-benzo[e]1,4-dioxan-6-yl)-2-oxoethyl)-3-methyl-1,3-dihydroquinazoli ne-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2ccccc2n(CC(=O)c2ccc3c(c2)OCCO3)c1=O INCHI=InChI=1S/C19H16N2O5/c1-20-18(23)13-4-2-3-5-14(13)21(19(20)24)11-15(22)12-6-7-16-17(10-12)26-9-8-25-16/h2-7,10H,8-9,11H2,1H3 INCHIAUX=ISIIMBVWHRPYFM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122764 SCANS=20329 66.928383 2228.0 67.364708 2290.0 92.365318 3510.0 109.553177 2213.0 110.800201 2739.0 170.955215 2808.0 292.908813 2540.0 322.485931 2291.0 365.092773 3681.0 375.094574 781967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122765 PEPMASS=348.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-bromophenyl)-6-chloro-7-methylchromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2oc(-c3ccc(Br)cc3)cc(=O)c2cc1Cl INCHI=InChI=1S/C16H10BrClO2/c1-9-6-16-12(7-13(9)18)14(19)8-15(20-16)10-2-4-11(17)5-3-10/h2-8H,1H3 INCHIAUX=UGRKPKDGOWBWIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122765 SCANS=20330 65.039093 20264.0 67.018051 6306.0 71.206718 2788.0 89.03846 19410.0 92.387787 3881.0 95.050293 3007.0 98.999428 5848.0 102.046516 35506.0 104.293137 2888.0 105.033661 5238.0 106.041092 4591.0 108.192902 2515.0 113.015244 39886.0 124.944649 2974.0 125.005234 5943.0 125.015137 126330.0 133.027756 4369.0 134.03566 13220.0 137.840683 2774.0 141.009949 82392.0 143.025787 22800.0 151.038101 3999.0 152.04631 13018.0 153.021042 7006.0 169.004807 230544.0 170.892334 2910.0 178.077179 16314.0 179.085419 59278.0 180.964539 140018.0 180.9823 4965.0 182.943787 35406.0 187.015503 105956.0 189.068954 4812.0 191.085434 29369.0 205.065735 3559.0 206.071808 5899.0 206.921555 7056.0 206.943756 178813.0 207.080307 35545.0 214.055695 3613.0 220.664429 3845.0 226.05368 16075.0 229.039627 4109.0 234.067001 6381.0 235.077179 20152.0 235.097794 2952.0 241.041382 13613.0 242.048737 87843.0 255.01944 4512.0 256.585815 3498.0 266.056427 14821.0 269.03598 18369.0 270.043732 13267.0 284.990021 63715.0 285.998352 115889.0 292.971832 14892.0 302.033478 110864.0 312.985138 200665.0 313.993164 176192.0 348.962006 4099372.0 350.662231 3382.0 372.122894 3225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122766 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-6-9(24-2)4-5-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DZWYTOFWLBKXJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122766 SCANS=20331 53.647671 2458.0 56.217121 3371.0 57.04512 4545.0 58.960522 2889.0 58.995449 3874.0 64.668823 2863.0 78.005249 2823.0 79.860443 2732.0 84.96019 2984.0 84.985786 12111.0 85.083839 2917.0 87.496223 3367.0 92.37632 3270.0 104.049347 4043.0 106.040077 4324.0 108.056 6571.0 111.042686 4048.0 122.059769 2901.0 123.067734 2903.0 124.050522 12779.0 126.001503 3678.0 126.01162 3624.0 133.051041 5296.0 134.059891 28702.0 135.067871 25502.0 136.075867 14518.0 137.045914 56497.0 138.055206 19952.0 139.991974 26717.0 148.03952 12762.0 149.045807 66615.0 150.053848 117999.0 150.996307 17376.0 151.061646 247042.0 152.027649 6817.0 153.02298 12271.0 153.078156 7345.0 157.967239 3496.0 161.045578 17855.0 162.054367 92210.0 163.062149 155596.0 164.070374 15224.0 166.086456 13678.0 168.022736 52471.0 170.038528 4228.0 176.071121 15692.0 177.023392 7197.0 177.078674 6046.0 179.057632 42224.0 181.017883 717430.0 183.0354 4115.0 186.033615 5154.0 192.064056 3200.0 195.0336 1862535.0 212.709213 3473.0 213.044403 25066.0 222.044601 12456.0 223.028442 2319057.0 236.060303 18410.0 245.750443 3533.0 279.500641 3101.0 328.044128 4366.0 358.095367 3515.0 376.108276 25292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122767 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-6-9(24-2)4-5-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DZWYTOFWLBKXJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122767 SCANS=20332 57.97522 117623.0 64.006233 4935.0 65.014168 28790.0 65.998154 49747.0 66.009361 14800.0 77.314491 2841.0 79.029938 302893.0 82.410881 3862.0 92.025429 24680.0 106.040993 131796.0 122.035606 26499.0 122.989616 6727.0 123.997002 6839.0 134.023285 203741.0 135.030991 14844.0 137.004807 14773.0 138.012894 98964.0 141.858994 3653.0 147.031052 108091.0 149.046692 1975850.0 150.523026 3133.0 151.992432 7749.0 152.028458 40691.0 153.00029 3827.0 160.038895 6602.0 161.011673 4361.0 161.046631 4008.0 162.054855 15972.0 164.05777 4496.0 164.988068 7886.0 165.041443 41108.0 165.995865 7513.0 167.00238 3639.0 177.065323 3882.0 179.003143 732510.0 180.010971 3180795.0 181.018753 732393.0 193.018646 93002.0 193.037247 4260.0 193.991379 103703.0 195.034286 499560.0 209.015015 60572.0 213.083832 2937.0 221.013672 255293.0 224.038483 149335.0 226.075012 3774.0 242.068924 7473.0 270.06308 174550.0 285.08667 85125.0 300.110077 622423.0 311.163727 3773.0 331.087402 13475.0 374.092773 646002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122768 PEPMASS=398.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-6-9(24-2)4-5-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DZWYTOFWLBKXJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122768 SCANS=20333 51.998138 2364.0 66.741096 2688.0 73.953552 3862.0 79.110527 2822.0 82.40081 2842.0 113.46196 2989.0 160.037354 4764.0 184.036484 4239.0 186.05191 5736.0 204.007721 59387.0 205.015579 12670.0 213.038193 3338.0 216.00798 4318.0 217.014511 19350.0 218.023346 102590.0 245.0103 77394.0 307.082214 4923.0 368.041656 103993.0 383.065979 63319.0 394.96817 2721.0 398.089142 2706358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122769 PEPMASS=749.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-6-9(24-2)4-5-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=DZWYTOFWLBKXJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122769 SCANS=20334 55.031212 3502.0 58.42775 2875.0 73.957123 3196.0 73.961723 4568.0 79.03009 4872.0 79.582993 3354.0 92.38559 4159.0 104.29657 3556.0 107.927498 3322.0 123.710762 3469.0 127.548363 3261.0 134.023209 4488.0 149.046738 68102.0 179.003586 22234.0 180.011276 123748.0 181.019043 28361.0 195.034286 15738.0 200.276978 3157.0 270.063354 5200.0 300.110474 18854.0 374.093353 120088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122770 PEPMASS=248.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-[benzyloxycarbonyl]pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16) INCHIAUX=JXGVXCZADZNAMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122770 SCANS=20335 60.992432 19407.0 61.474522 2096.0 64.569107 2291.0 66.034416 31177.0 67.54361 1889.0 72.890427 2306.0 82.409683 2943.0 84.045219 23939.0 87.925087 3206.0 93.03447 3605.0 107.05014 65451.0 112.003906 109978.0 112.040352 209753.0 114.880386 2125.0 118.665833 2881.0 121.029442 24114.0 135.045074 56909.0 135.812241 2407.0 136.230362 3140.0 140.035248 518314.0 151.04007 9681.0 186.092804 2923.0 247.883194 2415.0 248.092712 117246.0 412.303955 2613.0 502.324677 2421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122771 PEPMASS=250.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[benzyloxycarbonyl]pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16) INCHIAUX=JXGVXCZADZNAMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122771 SCANS=20336 51.89077 2285.0 59.049511 3692.0 63.023289 2931.0 65.038933 80386.0 68.050011 29827.0 69.19558 2572.0 70.065422 18404.0 85.812363 2652.0 91.054367 4076772.0 92.383072 3936.0 104.287598 2827.0 106.703003 2524.0 107.834351 3045.0 114.055023 60001.0 114.063438 4368.0 118.65995 3494.0 132.080856 3289.0 136.21019 2823.0 145.270126 2478.0 160.112106 26592.0 168.302063 2949.0 185.928177 4001.0 203.937897 3307.0 206.117355 205099.0 209.208435 2584.0 226.95195 3007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122772 PEPMASS=272.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[benzyloxycarbonyl]pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16) INCHIAUX=JXGVXCZADZNAMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122772 SCANS=20337 57.55423 2379.0 65.132027 2558.0 73.953003 2559.0 84.959663 2686.0 91.054359 83511.0 92.047203 13801.0 92.379517 3239.0 131.046188 3690.0 149.099167 2534.0 164.03157 13808.0 175.036285 34891.0 184.301727 2703.0 192.911636 2207.0 228.098648 11225.0 243.988312 2511.0 272.088959 1228153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122773 PEPMASS=497.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-[benzyloxycarbonyl]pyrrolidine-2-carboxylic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16) INCHIAUX=JXGVXCZADZNAMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122773 SCANS=20338 60.54594 2524.0 69.577873 2421.0 79.143089 2274.0 88.993797 2281.0 92.388237 2581.0 107.050362 9886.0 112.004501 8690.0 112.040092 20317.0 135.045563 3695.0 136.231293 2676.0 140.035416 34903.0 142.104889 2272.0 183.044418 2272.0 209.432968 5720.0 248.092712 58829.0 305.179321 2684.0 496.092651 2675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122774 PEPMASS=511.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(acetylamino)-N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}-N-(2-indol-3-y lethyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCC(=O)N(CCc1c[nH]c2ccccc12)C1(C(O)=Nc2c(C)cccc2C)CCCCC1 INCHI=InChI=1S/C29H36N4O3/c1-20-10-9-11-21(2)27(20)32-28(36)29(15-7-4-8-16-29)33(26(35)19-30-22(3)34)17-14-23-18-31-25-13-6-5-12-24(23)25/h5-6,9-13,18,31H,4,7-8,14-17,19H2,1-3H3,(H,30,34)(H,32,36) INCHIAUX=OKFCSMOGDYDQCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122774 SCANS=20339 63.0513 2848.0 63.428841 2856.0 66.77375 3653.0 67.346764 3293.0 81.069611 3223.0 91.025398 3013.0 92.420677 3317.0 94.593521 2890.0 98.096474 219378.0 104.334396 4232.0 110.096382 19666.0 117.069527 13407.0 118.710876 3439.0 122.020981 6605.0 140.031525 38056.0 143.072769 4968.0 144.08075 698927.0 151.047501 3586.0 191.05069 3147.0 207.30368 3296.0 212.104248 3964.0 238.120148 6721.0 241.169617 43580.0 243.110214 20287.0 252.135788 15837.0 263.151672 139675.0 282.121338 102528.0 310.167053 3716.0 322.808929 3182.0 368.189972 5328.0 394.757751 3265.0 412.235168 6226.0 493.253784 4028.0 511.267639 2997118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122775 PEPMASS=487.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(acetylamino)-N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}-N-(2-indol-3-y lethyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCC(=O)N(CCc1c[nH]c2ccccc12)C1(C(O)=Nc2c(C)cccc2C)CCCCC1 INCHI=InChI=1S/C29H36N4O3/c1-20-10-9-11-21(2)27(20)32-28(36)29(15-7-4-8-16-29)33(26(35)19-30-22(3)34)17-14-23-18-31-25-13-6-5-12-24(23)25/h5-6,9-13,18,31H,4,7-8,14-17,19H2,1-3H3,(H,30,34)(H,32,36) INCHIAUX=OKFCSMOGDYDQCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122775 SCANS=20340 50.569969 3144.0 58.029171 3562.0 61.907631 2921.0 65.666893 2485.0 68.99575 2712.0 73.040298 13529.0 73.590683 2819.0 83.024727 3539.0 84.008583 3502.0 98.02459 51941.0 115.050957 16009.0 116.050247 19144.0 120.081711 569352.0 130.066086 38519.0 136.077301 3535.0 139.051071 3766.0 142.065796 4172.0 144.081894 25813.0 146.061249 6180.0 152.107681 4595.0 153.103134 12189.0 155.119751 3995.0 159.092773 463450.0 161.047913 12951.0 162.092575 105585.0 177.103424 7123.0 179.118484 12123.0 181.061401 42850.0 181.098282 149898.0 200.143723 3811.0 208.416519 19924.0 210.129501 15983.0 214.122559 3752.0 223.109131 33785.0 227.155304 65786.0 228.139343 20961.0 239.155334 51593.0 245.165848 1314718.0 257.166382 6494.0 284.176178 3962.0 302.187012 14598.0 324.1716 251323.0 344.197632 204607.0 366.181915 180296.0 388.239349 571555.0 418.173126 3224.0 445.26062 202340.0 487.270721 55188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122776 PEPMASS=533.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(acetylamino)-N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}-N-(2-indol-3-y lethyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCC(=O)N(CCc1c[nH]c2ccccc12)C1(C(O)=Nc2c(C)cccc2C)CCCCC1 INCHI=InChI=1S/C29H36N4O3/c1-20-10-9-11-21(2)27(20)32-28(36)29(15-7-4-8-16-29)33(26(35)19-30-22(3)34)17-14-23-18-31-25-13-6-5-12-24(23)25/h5-6,9-13,18,31H,4,7-8,14-17,19H2,1-3H3,(H,30,34)(H,32,36) INCHIAUX=OKFCSMOGDYDQCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122776 SCANS=20341 53.806721 2645.0 81.224358 2370.0 82.446136 3583.0 85.75502 2253.0 96.92025 3033.0 98.0242 5889.0 104.664917 3091.0 120.081497 34002.0 125.232231 2392.0 150.014038 2489.0 159.092087 38153.0 162.091553 5662.0 181.062378 3906.0 181.097504 10518.0 193.971573 3158.0 223.108353 3310.0 239.155457 6108.0 245.165268 126572.0 323.767334 2489.0 324.171783 34622.0 344.197937 12992.0 366.184174 19720.0 388.238922 40413.0 445.260712 17156.0 487.270691 27712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122777 PEPMASS=527.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(acetylamino)-N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}-N-(2-indol-3-y lethyl)acetamide CollisionEnergy:205060" [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCC(=O)N(CCc1c[nH]c2ccccc12)C1(C(O)=Nc2c(C)cccc2C)CCCCC1 INCHI=InChI=1S/C29H36N4O3/c1-20-10-9-11-21(2)27(20)32-28(36)29(15-7-4-8-16-29)33(26(35)19-30-22(3)34)17-14-23-18-31-25-13-6-5-12-24(23)25/h5-6,9-13,18,31H,4,7-8,14-17,19H2,1-3H3,(H,30,34)(H,32,36) INCHIAUX=OKFCSMOGDYDQCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122777 SCANS=20342 60.567902 3078.0 65.354263 2370.0 65.78183 2534.0 73.989594 3453.0 121.211166 2504.0 123.702133 2926.0 126.488663 2297.0 148.027039 2873.0 148.060349 2480.0 196.407806 3230.0 233.085571 2717.0 238.976898 2454.0 267.114258 2972.0 279.124481 4566.0 527.241333 446195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122778 PEPMASS=389.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-{3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-1,3,7-trihydropurin-8-y lthio}acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C18H20N4O4S/c1-4-26-13(23)10-27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3,(H,20,24,25) INCHIAUX=SYESQKTWQZBHMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122778 SCANS=20343 50.015671 7300.0 51.02354 16534.0 53.039089 54366.0 59.049728 7755.0 59.86417 3656.0 65.038841 3998.0 65.418678 3099.0 73.94738 3072.0 77.038841 14304.0 79.054573 391190.0 81.033653 4485.0 88.719681 3388.0 95.049316 29563.0 96.284393 3316.0 103.054268 214977.0 103.921417 2957.0 104.791847 4104.0 105.069946 7161878.0 105.349274 4081.0 118.642776 4913.0 146.096298 12017.0 154.043381 3286.0 197.012741 20405.0 211.028793 29858.0 213.615265 3567.0 239.022781 25232.0 267.053497 21299.0 267.130707 2942.0 329.57782 3017.0 343.08606 25580.0 361.098663 3925.0 389.127411 1276632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122779 PEPMASS=387.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-{3-methyl-7-[(3-methylphenyl)methyl]-2,6-dioxo-1,3,7-trihydropurin-8-y lthio}acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C18H20N4O4S/c1-4-26-13(23)10-27-18-19-15-14(16(24)20-17(25)21(15)3)22(18)9-12-7-5-6-11(2)8-12/h5-8H,4,9-10H2,1-3H3,(H,20,24,25) INCHIAUX=SYESQKTWQZBHMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122779 SCANS=20344 54.36483 2592.0 57.97517 247034.0 58.40937 2184.0 60.208431 2092.0 68.994667 2217.0 74.94548 2279.0 82.40313 2882.0 92.995567 2813.0 196.006683 2620.0 216.988983 8633.0 254.986832 3975.0 282.982269 5479.0 302.986633 3595.0 313.856384 2467.0 341.066711 2930.0 386.980103 3445.0 411.44516 2416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122780 PEPMASS=392.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1 INCHI=InChI=1S/C19H11BrN2O3/c20-11-5-3-4-10(8-11)15-13(9-21)18(22)25-17-12-6-1-2-7-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=YFCWSBIPWQILAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122780 SCANS=20345 59.447159 12087.0 64.006287 44188.0 64.876183 46987.0 64.94001 22520.0 64.977707 86681.0 65.014076 50822764.0 65.052017 68996.0 65.152283 48129.0 65.997818 17935.0 66.748016 13568.0 80.916557 48269.0 92.385773 13994.0 117.03524 11320.0 118.991951 20264.0 136.221069 11654.0 168.033218 16291.0 191.024826 14659.0 196.028763 13626.0 207.325546 9271.0 208.280579 20616.0 208.301392 20472.0 242.984528 9749.0 244.955292 55027.0 272.94928 285429.0 279.831329 10256.0 352.968994 14359.0 377.492462 10972.0 392.985779 694227.0 409.454254 10363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122781 PEPMASS=395.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1 INCHI=InChI=1S/C19H11BrN2O3/c20-11-5-3-4-10(8-11)15-13(9-21)18(22)25-17-12-6-1-2-7-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=YFCWSBIPWQILAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122781 SCANS=20346 53.039101 3767.0 65.03894 6323.0 65.685837 2581.0 66.597313 2565.0 91.05439 4526.0 92.375923 3063.0 93.033607 5228.0 93.056999 4447.0 95.049263 3934.0 96.044327 2693.0 105.331207 3073.0 119.023804 20900.0 120.044937 3388.0 120.630112 2505.0 121.028343 500899.0 128.049789 4149.0 140.049423 73293.0 152.037186 2733.0 152.048767 19589.0 154.077408 16186.0 155.060654 13302.0 156.044342 16781.0 162.186844 2677.0 163.013367 26089.0 167.060379 2754.0 168.044281 17624.0 171.054504 4226.0 181.024536 5932.0 183.055832 3584.0 184.039169 14463.0 191.033096 25211.0 194.047241 3265.0 195.053635 9599.0 196.040649 3608.0 211.049973 14950.0 212.033112 23030.0 219.95787 3210.0 221.058594 25228.0 239.044739 2004702.0 247.97142 4074.0 249.054153 87057.0 250.062195 26601.0 260.990601 2965.0 274.962708 19288.0 318.971924 5175.0 328.980347 32520.0 367.990967 5731.0 395.000214 90479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122782 PEPMASS=428.965 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1 INCHI=InChI=1S/C19H11BrN2O3/c20-11-5-3-4-10(8-11)15-13(9-21)18(22)25-17-12-6-1-2-7-14(12)24-19(23)16(15)17/h1-8,15H,22H2 INCHIAUX=YFCWSBIPWQILAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122782 SCANS=20347 65.014107 214813.0 68.995331 2878.0 87.166893 2482.0 98.65033 2563.0 109.009354 2747.0 112.985497 4869.0 124.440804 2293.0 129.971771 2198.0 139.105942 2652.0 213.462616 2450.0 392.987823 17180.0 428.980194 12179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122783 PEPMASS=317.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1C=NN=C(O)Cc1nnc(O)nc1O INCHI=InChI=1S/C12H10N6O5/c19-10(5-8-11(20)14-12(21)17-15-8)16-13-6-7-3-1-2-4-9(7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=IVQFDCJBKFYWNV-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122783 SCANS=20348 52.018799 4958.0 53.002701 11535.0 54.141071 2236.0 55.018391 3720.0 65.014183 21716.0 65.625732 2439.0 65.998093 81080.0 66.001862 4217.0 69.009102 2563.0 70.02948 20947.0 72.944557 2423.0 80.013947 45990.0 80.99791 17304.0 82.405403 2599.0 83.024857 225938.0 90.035004 2898.0 92.383034 3722.0 96.009003 73052.0 98.025002 12963.0 98.069366 2384.0 104.294617 3159.0 105.551964 2625.0 107.012581 4963.0 108.020416 50431.0 109.004532 3801.0 112.985703 111742.0 114.019287 3855.0 117.046013 21554.0 118.029846 3538.0 124.005287 3567.0 125.023018 37162.0 126.030952 597775.0 134.02504 3211.0 136.040894 12490.0 136.221588 3718.0 152.010193 738671.0 157.012909 9782.0 164.0466 25589.0 168.028702 32115.0 169.037109 2949.0 180.973404 16944.0 210.352936 4656.0 216.537582 2851.0 264.986237 2834.0 274.060181 4447.0 283.223877 2819.0 317.063934 830293.0 415.526062 2749.0 436.876587 2814.0 519.858826 2595.0 571.614502 2591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122784 PEPMASS=319.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1C=NN=C(O)Cc1nnc(O)nc1O INCHI=InChI=1S/C12H10N6O5/c19-10(5-8-11(20)14-12(21)17-15-8)16-13-6-7-3-1-2-4-9(7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=IVQFDCJBKFYWNV-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122784 SCANS=20349 50.015572 18343.0 51.023449 54763.0 53.002781 4325.0 53.48518 2372.0 55.02956 343178.0 61.10183 2512.0 65.038979 140892.0 68.049767 6354.0 77.461403 2214.0 78.034103 248654.0 80.013153 3737.0 80.049606 12663.0 83.024223 133671.0 83.029877 4774.0 90.033478 2264.0 91.041786 45375.0 92.025749 32997.0 92.049553 23120.0 92.366493 3645.0 96.044487 42217.0 101.034576 69085.0 103.028801 3210.0 105.04425 4298.0 108.044144 18318.0 119.036423 27288.0 119.060066 3135.0 120.043983 20616.0 126.029747 303288.0 134.023956 5828.0 137.047073 46513.0 144.040283 375365.0 149.034454 184407.0 153.940399 2621.0 154.024551 259946.0 155.804947 2940.0 166.061005 1028516.0 167.057022 20279.0 209.789169 2742.0 228.245667 2700.0 238.497147 2875.0 319.078186 34018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122785 PEPMASS=341.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1C=NN=C(O)Cc1nnc(O)nc1O INCHI=InChI=1S/C12H10N6O5/c19-10(5-8-11(20)14-12(21)17-15-8)16-13-6-7-3-1-2-4-9(7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=IVQFDCJBKFYWNV-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122785 SCANS=20350 78.886299 2140.0 84.057678 2326.0 117.107368 2396.0 176.006027 3590.0 177.466141 2649.0 188.043732 2300.0 341.059937 995226.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122786 PEPMASS=635.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-nitrophenyl)-1-azavinyl]-2-(3,5-dioxo(2H,4H-1,2,4-triazin-6-yl))a cetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccccc1C=NN=C(O)Cc1nnc(O)nc1O INCHI=InChI=1S/C12H10N6O5/c19-10(5-8-11(20)14-12(21)17-15-8)16-13-6-7-3-1-2-4-9(7)18(22)23/h1-4,6H,5H2,(H,16,19)(H2,14,17,20,21)/b13-6+ INCHIAUX=IVQFDCJBKFYWNV-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122786 SCANS=20351 61.927319 2689.0 82.404732 3170.0 92.379433 2703.0 126.030609 10774.0 136.220535 3850.0 152.009262 4200.0 157.986725 3401.0 317.063049 31305.0 325.501923 3061.0 599.559387 3246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122787 PEPMASS=420.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCn1c(C)c(C(=O)OCc2ccccc2)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C25H25NO3S/c1-3-30-14-13-26-17(2)23(25(28)29-16-18-9-5-4-6-10-18)21-15-22(27)19-11-7-8-12-20(19)24(21)26/h4-12,15,27H,3,13-14,16H2,1-2H3 INCHIAUX=ZZQCCTVQWIMHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122787 SCANS=20352 55.05481 16841.0 58.99527 3208.0 61.01112 880602.0 65.039078 34404.0 69.582153 2930.0 87.026443 6105.0 89.042137 3408178.0 90.045273 3687.0 91.054367 652460.0 92.360809 2947.0 118.634468 4166.0 143.079224 3130.0 154.422272 2688.0 177.616943 3346.0 182.097244 6796.0 197.084198 4481.0 208.075714 16482.0 210.091095 130417.0 223.098145 4903.0 224.107162 4976.0 226.085693 3563.0 236.070526 16261.0 244.300232 2888.0 254.081161 58275.0 284.10849 4061.0 285.117432 19866.0 312.105804 13336.0 314.153992 32966.0 328.097198 5168.0 329.107727 221511.0 340.133514 5232.0 342.117065 26465.0 358.143036 3298.0 376.172058 56046.0 402.151184 14488.0 420.162018 33534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122788 PEPMASS=419.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCn1c(C)c(C(=O)OCc2ccccc2)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C25H25NO3S/c1-3-30-14-13-26-17(2)23(25(28)29-16-18-9-5-4-6-10-18)21-15-22(27)19-11-7-8-12-20(19)24(21)26/h4-12,15,27H,3,13-14,16H2,1-2H3 INCHIAUX=ZZQCCTVQWIMHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122788 SCANS=20353 58.995529 11449.0 61.011101 332677.0 62.01075 3508.0 62.014431 3902.0 65.038857 5523.0 66.735924 3672.0 85.010941 4574.0 87.020378 4838.0 87.026466 133823.0 89.042137 1265277.0 89.387688 3125.0 90.045807 45588.0 91.054359 363538.0 97.932999 2910.0 106.017509 2913.0 106.581108 2822.0 121.508347 2761.0 136.193909 3011.0 149.02095 3031.0 152.608994 2775.0 160.759399 2572.0 164.27446 2589.0 196.077072 4540.0 196.110733 3586.0 207.067581 4276.0 208.076126 2957.0 209.083649 16002.0 221.083237 13846.0 222.09108 18797.0 223.098618 2812.0 224.107025 45687.0 231.37822 3602.0 240.06572 3622.0 250.085114 3056.0 255.071396 6652.0 261.245422 3226.0 266.081818 12469.0 268.09668 3207.0 284.109924 88018.0 328.099518 155671.0 328.143036 6100.0 344.127441 50404.0 419.154327 529018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122789 PEPMASS=418.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phenylmethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCn1c(C)c(C(=O)OCc2ccccc2)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C25H25NO3S/c1-3-30-14-13-26-17(2)23(25(28)29-16-18-9-5-4-6-10-18)21-15-22(27)19-11-7-8-12-20(19)24(21)26/h4-12,15,27H,3,13-14,16H2,1-2H3 INCHIAUX=ZZQCCTVQWIMHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122789 SCANS=20354 73.948761 3244.0 82.391289 2656.0 92.372887 2567.0 104.278397 3859.0 123.102608 2685.0 166.066528 14949.0 172.040405 19125.0 184.077835 4501.0 194.061417 310669.0 207.067673 2827.0 208.077042 76781.0 210.055878 18579.0 212.072098 26487.0 223.06488 9778.0 238.051285 83216.0 283.103424 12541.0 284.108124 14731.0 285.11615 122655.0 312.141663 3007.0 327.093842 14309.0 329.10614 309757.0 347.955353 2714.0 374.16214 20237.0 418.148895 124422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122790 PEPMASS=837.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phenylmethyl 1-(2-ethylthioethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCn1c(C)c(C(=O)OCc2ccccc2)c2cc(O)c3ccccc3c21 INCHI=InChI=1S/C25H25NO3S/c1-3-30-14-13-26-17(2)23(25(28)29-16-18-9-5-4-6-10-18)21-15-22(27)19-11-7-8-12-20(19)24(21)26/h4-12,15,27H,3,13-14,16H2,1-2H3 INCHIAUX=ZZQCCTVQWIMHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122790 SCANS=20355 69.318336 3645.0 73.025757 3382.0 73.243523 3389.0 95.389603 3563.0 118.656776 4153.0 119.511093 3900.0 145.789352 3382.0 166.066025 16530.0 172.040497 22022.0 185.394073 3463.0 194.061295 345883.0 208.076553 40690.0 210.055786 20938.0 212.072311 34708.0 212.593475 3828.0 223.064285 15745.0 238.051498 138303.0 242.09436 4304.0 285.117065 5313.0 288.338623 3614.0 329.063293 7033.0 329.105774 158511.0 418.14856 364409.0 433.271271 3541.0 560.325745 5174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122791 PEPMASS=480.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-15-[(4-chlorophenyl)methyl]-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4 ,3'-indoline]-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 INCHI=InChI=1S/C27H16ClN3O4/c28-16-11-9-15(10-12-16)14-31-20-7-3-2-6-18(20)27(26(31)33)19(13-29)24(30)35-23-17-5-1-4-8-21(17)34-25(32)22(23)27/h1-12H,14,30H2 INCHIAUX=QNJKJOJARFRQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122791 SCANS=20356 59.003071 2562.0 65.014168 2982907.0 69.330963 2571.0 81.079399 3323.0 92.117271 2960.0 102.466293 2559.0 104.523872 2843.0 107.656036 2765.0 117.034721 6387.0 132.361038 2749.0 161.024261 40018.0 225.537033 3030.0 324.759949 3468.0 480.076263 135519.0 480.151184 5275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122792 PEPMASS=482.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-15-[(4-chlorophenyl)methyl]-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4 ,3'-indoline]-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 INCHI=InChI=1S/C27H16ClN3O4/c28-16-11-9-15(10-12-16)14-31-20-7-3-2-6-18(20)27(26(31)33)19(13-29)24(30)35-23-17-5-1-4-8-21(17)34-25(32)22(23)27/h1-12H,14,30H2 INCHIAUX=QNJKJOJARFRQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122792 SCANS=20357 63.023338 7683.0 65.03907 4849.0 70.896202 3381.0 72.240059 3441.0 72.98436 5494.0 89.038727 194535.0 89.326668 2968.0 90.04644 35409.0 98.993149 5318.0 98.999687 80601.0 112.590813 3017.0 121.028778 53281.0 124.653816 5474.0 125.015297 5852207.0 125.378326 6586.0 130.064362 3614.0 166.041885 4274.0 194.071487 4179.0 217.148026 3414.0 222.066269 56766.0 238.059921 4688.0 238.68013 3670.0 239.045273 13626.0 241.076599 4949.0 247.313095 3242.0 248.044495 34679.0 266.054871 4673.0 276.065552 4298.0 296.081055 7522.0 298.098541 4426.0 299.0802 6618.0 300.067291 5155.0 314.093018 4546.0 324.077148 4543.0 325.058533 4954.0 327.06369 16863.0 334.074493 16737.0 340.077026 3163.0 341.078735 7847.0 342.087494 107426.0 360.051605 14153.0 370.081665 19933.0 378.063293 49739.0 388.072876 17867.0 412.08316 17235.0 436.081299 4607.0 454.09494 935986.0 482.090668 53771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122793 PEPMASS=504.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-15-[(4-chlorophenyl)methyl]-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4 ,3'-indoline]-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 INCHI=InChI=1S/C27H16ClN3O4/c28-16-11-9-15(10-12-16)14-31-20-7-3-2-6-18(20)27(26(31)33)19(13-29)24(30)35-23-17-5-1-4-8-21(17)34-25(32)22(23)27/h1-12H,14,30H2 INCHIAUX=QNJKJOJARFRQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122793 SCANS=20358 50.342239 2210.0 62.028519 2648.0 92.366158 3388.0 101.384857 2821.0 102.153023 2300.0 104.270752 2672.0 125.015343 5323.0 127.012199 13700.0 138.95079 2761.0 149.848404 2749.0 289.525513 2996.0 313.35202 2933.0 438.051544 2630.0 504.071594 957908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122794 PEPMASS=516.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-15-[(4-chlorophenyl)methyl]-5,16-dioxospiro[4H-pyrano[3,2-c]chromene-4 ,3'-indoline]-3-carbonitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12 INCHI=InChI=1S/C27H16ClN3O4/c28-16-11-9-15(10-12-16)14-31-20-7-3-2-6-18(20)27(26(31)33)19(13-29)24(30)35-23-17-5-1-4-8-21(17)34-25(32)22(23)27/h1-12H,14,30H2 INCHIAUX=QNJKJOJARFRQLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122794 SCANS=20359 53.070469 2561.0 54.927151 2538.0 55.15403 2674.0 57.114651 2230.0 62.553379 2727.0 65.014183 38493.0 82.389122 3767.0 92.246239 2809.0 104.276878 3090.0 115.664886 2418.0 146.661148 2438.0 146.961411 4004.0 162.154556 2704.0 345.049347 2717.0 362.887421 2633.0 480.078308 3165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122795 PEPMASS=440.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methylphenyl)carbonylamino]phenyl}carbonylamino)propano ic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O4/c1-16-10-12-17(13-11-16)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-18-15-27-21-8-4-2-6-19(18)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=VIPXLWNGZDNITH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122795 SCANS=20360 65.897293 2556.0 72.008781 17008.0 73.972954 3968.0 74.024551 44625.0 82.419441 3615.0 92.044258 3138.0 92.050507 67238.0 104.311913 3335.0 116.050613 173063.0 117.046082 29497.0 118.0298 28698.0 118.68232 3126.0 125.841438 2852.0 129.287521 2770.0 130.06636 4771.0 134.061417 25528.0 135.045197 126119.0 136.040176 22774.0 142.066376 28953.0 143.024857 6811.0 145.040802 10955.0 147.055847 2987.0 157.039993 3124.0 159.092819 53767.0 161.035751 23807.0 161.047577 3051.0 175.051346 19066.0 182.097321 2971.0 202.296463 2902.0 203.082642 227195.0 208.077026 52353.0 210.092438 118983.0 219.094528 3356.0 222.092209 6131.0 230.014053 2943.0 234.079895 19059.0 235.087708 895357.0 235.926773 4231.0 247.08754 140397.0 249.103241 90987.0 253.098526 76852.0 266.069336 3681.0 267.113159 41146.0 279.116425 4523.0 286.099792 18359.0 293.09317 10760.0 311.103302 60394.0 378.161652 10971.0 396.17157 374329.0 440.161652 519943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122796 PEPMASS=442.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methylphenyl)carbonylamino]phenyl}carbonylamino)propano ic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O4/c1-16-10-12-17(13-11-16)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-18-15-27-21-8-4-2-6-19(18)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=VIPXLWNGZDNITH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122796 SCANS=20361 60.29797 2991.0 65.038963 34162.0 67.054733 11598.0 68.924271 2850.0 90.034019 11953.0 91.048477 3887.0 91.054413 92983.0 95.049309 4312.0 95.874863 2785.0 104.290443 3986.0 109.064857 18929.0 112.861641 3048.0 115.054268 3787.0 117.070007 6409.0 118.065163 132523.0 119.04924 1258300.0 120.044441 33496.0 130.065002 38677.0 132.08078 46019.0 136.211517 3420.0 140.82431 3415.0 142.065109 14799.0 143.073059 15738.0 144.080795 106299.0 146.023758 628426.0 146.059998 486810.0 147.055328 61742.0 159.091797 46783.0 160.075668 5644.0 164.034241 6172.0 170.060303 33867.0 188.070557 611617.0 205.097137 371540.0 212.427383 4289.0 238.086105 1138618.0 261.103699 4395.0 278.12854 3405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122797 PEPMASS=464.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methylphenyl)carbonylamino]phenyl}carbonylamino)propano ic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O4/c1-16-10-12-17(13-11-16)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-18-15-27-21-8-4-2-6-19(18)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=VIPXLWNGZDNITH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122797 SCANS=20362 69.485283 3200.0 91.054176 12421.0 92.384857 3339.0 92.487534 2790.0 96.005417 27927.0 113.883392 2539.0 116.251442 2854.0 118.064987 4307.0 118.659187 3235.0 119.04921 155708.0 119.05912 5511.0 120.044197 20317.0 120.556442 2814.0 130.065567 4027.0 132.080566 4832.0 144.081009 4398.0 146.023712 84824.0 146.059921 28359.0 147.055176 11420.0 159.091782 4726.0 165.590103 2992.0 181.073761 12448.0 182.057129 22664.0 188.070099 3153.0 201.832062 2852.0 210.052933 30829.0 227.07901 459301.0 238.085983 62574.0 259.084686 15216.0 260.067627 13091.0 277.096863 3801.0 278.078583 250527.0 328.107117 13144.0 464.158051 2437692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122798 PEPMASS=881.33 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-({2-[(4-methylphenyl)carbonylamino]phenyl}carbonylamino)propano ic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Nc2ccccc2C(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C26H23N3O4/c1-16-10-12-17(13-11-16)24(30)28-22-9-5-3-7-20(22)25(31)29-23(26(32)33)14-18-15-27-21-8-4-2-6-19(18)21/h2-13,15,23,27H,14H2,1H3,(H,28,30)(H,29,31)(H,32,33) INCHIAUX=VIPXLWNGZDNITH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122798 SCANS=20363 73.971352 4985.0 74.02449 22839.0 79.373596 3392.0 82.417091 3734.0 92.050377 30105.0 92.396317 3832.0 113.512489 3725.0 116.050667 94394.0 117.045776 14007.0 118.029533 7544.0 130.06604 5548.0 134.061035 6981.0 135.045273 56958.0 136.040436 5869.0 142.06601 20177.0 149.367813 3466.0 157.077789 3966.0 159.092896 41598.0 161.03508 9153.0 162.259338 3470.0 189.792938 3773.0 193.589035 3930.0 203.082916 61822.0 207.780396 8307.0 207.803009 16019.0 208.076263 15403.0 210.092438 67085.0 235.087723 529748.0 247.087479 77674.0 249.103363 43017.0 253.098816 74909.0 266.071259 3885.0 267.114349 22617.0 286.098999 8423.0 311.103394 5643.0 396.171143 55893.0 418.043091 60369.0 440.16156 757411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122799 PEPMASS=579.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-benzoyluridine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1OC(n2ccc(O)nc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37) INCHIAUX=MPYUTOYNCCRZAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122799 SCANS=20364 50.015629 17751.0 51.023399 34802.0 53.03904 195437.0 55.01825 13617.0 55.448101 3634.0 55.615261 3628.0 55.84341 3457.0 56.09053 4088.0 56.26569 3433.0 59.002708 3235.0 68.997414 4383.0 77.038567 48328.0 81.033638 39137.0 89.832619 3822.0 95.049187 145025.0 104.273148 4788.0 104.755096 5882.0 105.033386 6767263.0 105.31292 5187.0 106.036629 4455.0 118.634644 5011.0 135.016357 139992.0 148.039124 15187.0 148.709961 3801.0 163.049194 9357.0 191.044662 9686.0 201.054337 1533593.0 205.895309 3774.0 213.026642 6541.0 223.03595 9483.0 288.75705 4603.0 312.066956 4342.0 323.092834 20096.0 335.063904 6615.0 345.072632 716684.0 393.921814 4294.0 435.121796 6420.0 445.127106 328511.0 457.099304 299548.0 467.109009 24727.0 579.136414 4858735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122800 PEPMASS=557.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-benzoyluridine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1OC(n2ccc(O)nc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37) INCHIAUX=MPYUTOYNCCRZAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122800 SCANS=20365 50.015579 5468.0 51.02354 20072.0 53.03904 156349.0 55.018299 4987.0 77.038834 16426.0 81.033684 17720.0 86.467239 2931.0 92.36512 3501.0 95.049294 71357.0 97.028313 4206.0 102.78167 3095.0 105.033432 2726219.0 116.993767 3001.0 148.038544 4263.0 157.945404 3659.0 163.04982 4116.0 191.044647 5482.0 201.054352 659112.0 341.102142 4768.0 367.86792 3369.0 435.121918 6396.0 445.12735 70121.0 463.242401 3103.0 559.427612 2985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122801 PEPMASS=555.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-benzoyluridine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1OC(n2ccc(O)nc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37) INCHIAUX=MPYUTOYNCCRZAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122801 SCANS=20366 51.881672 2681.0 66.744423 2773.0 93.034653 2562.0 104.286324 3253.0 121.029709 139657.0 142.704575 3022.0 199.908615 3143.0 228.703445 2580.0 314.919067 2711.0 347.540161 3116.0 442.539673 2895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122802 PEPMASS=1111.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-benzoyluridine CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1OC(n2ccc(O)nc2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 INCHI=InChI=1S/C30H24N2O9/c33-23-16-17-32(30(37)31-23)26-25(41-29(36)21-14-8-3-9-15-21)24(40-28(35)20-12-6-2-7-13-20)22(39-26)18-38-27(34)19-10-4-1-5-11-19/h1-17,22,24-26H,18H2,(H,31,33,37) INCHIAUX=MPYUTOYNCCRZAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122802 SCANS=20367 93.034561 6589.0 97.068863 5231.0 121.029648 1103210.0 121.923683 4692.0 136.209244 5065.0 137.853836 4401.0 173.347687 5296.0 208.055725 22856.0 225.98497 5224.0 261.618683 5998.0 327.65332 5481.0 427.51535 4883.0 804.524353 5550.0 1009.356995 5256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122803 PEPMASS=377.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2,3-dimethylphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(c4cccc(C)c4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H28N2O2/c1-16-12-18(3)24-20(14-23(27)28-22(24)13-16)15-25-8-10-26(11-9-25)21-7-5-6-17(2)19(21)4/h5-7,12-14H,8-11,15H2,1-4H3 INCHIAUX=NRAOBAASZOJLFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122803 SCANS=20368 56.049992 4745.0 66.749908 2998.0 67.139488 2760.0 70.065437 40015.0 91.054413 41830.0 104.29805 3483.0 105.069817 19862.0 115.054573 6056.0 116.062134 12595.0 117.057533 3666.0 117.069527 4218.0 118.064781 4665.0 119.085426 12307.0 125.833366 3013.0 127.972351 2749.0 128.061646 4112.0 129.069595 14619.0 130.077927 6194.0 131.073349 15819.0 131.085358 99755.0 132.080795 46282.0 133.088638 53044.0 133.10144 12330.0 134.096283 34745.0 135.103729 5148.0 140.18248 2921.0 143.085297 13981.0 144.080933 13079.0 145.077118 4616.0 145.088638 22680.0 145.100693 5882.0 146.073181 4623.0 146.096497 32131.0 147.080521 6318.0 147.104263 3504.0 148.112 1197848.0 152.856735 2871.0 158.096375 14213.0 159.080414 251722.0 160.11203 46098.0 161.095657 61279.0 172.111511 3392.0 172.73233 3237.0 173.107437 10901.0 174.067337 10829.0 174.127869 4378.0 175.075104 69337.0 187.075256 150310.0 187.123047 36214.0 188.1306 159724.0 189.090759 17155.0 189.138031 19177.0 190.146194 34379.0 191.154266 29830.0 201.138428 9980.0 202.122742 3505.0 202.14653 2742.0 203.154022 15711.0 222.661209 3406.0 293.009521 2649.0 377.221802 977599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122804 PEPMASS=399.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{[4-(2,3-dimethylphenyl)piperazinyl]methyl}-5,7-dimethylchromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(CN3CCN(c4cccc(C)c4C)CC3)cc(=O)oc2c1 INCHI=InChI=1S/C24H28N2O2/c1-16-12-18(3)24-20(14-23(27)28-22(24)13-16)15-25-8-10-26(11-9-25)21-7-5-6-17(2)19(21)4/h5-7,12-14H,8-11,15H2,1-4H3 INCHIAUX=NRAOBAASZOJLFB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122804 SCANS=20369 64.977768 2815.0 102.956444 2532.0 146.018921 2441.0 262.923187 3638.0 297.073364 2323.0 361.234924 2393.0 399.203735 112597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122805 PEPMASS=449.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({6-[N-(4-chlorophenyl)carbamoyl]-2,4-dinitrophenyl}amino)-4-methylpentanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(Nc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C19H19ClN4O7/c1-10(2)7-15(19(26)27)22-17-14(8-13(23(28)29)9-16(17)24(30)31)18(25)21-12-5-3-11(20)4-6-12/h3-6,8-10,15,22H,7H2,1-2H3,(H,21,25)(H,26,27) INCHIAUX=FPYNJWMJOAMMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122805 SCANS=20370 54.9044 2514.0 65.014053 4039.0 65.99807 10331.0 68.995468 2869.0 73.974922 2766.0 74.003281 4631.0 77.014397 2489.0 91.030159 3495.0 92.013878 4783.0 92.995987 3855.0 101.014351 5848.0 102.02256 57359.0 103.030197 57916.0 105.24408 2587.0 108.021568 14103.0 110.947762 2689.0 119.025078 53835.0 122.024811 6556.0 126.011726 10841.0 131.025208 19277.0 132.033157 55075.0 134.024643 12778.0 135.019882 10805.0 138.019684 19222.0 145.041336 3996.0 147.020157 21300.0 148.027802 14387.0 149.023117 43896.0 162.03183 28786.0 163.014893 10304.0 165.030472 17981.0 166.024979 4265.0 172.064728 43342.0 177.018143 5852.0 178.02597 35470.0 185.073578 3448.0 186.062531 2824.0 186.080399 12231.0 190.062683 3545.0 191.010468 4321.0 192.001953 41957.0 192.019409 20876.0 202.062363 60316.0 203.198044 2881.0 204.9888 4129.0 209.088409 11656.0 215.014404 3269.0 216.078461 16449.0 219.041992 28036.0 233.055069 3126.0 234.088089 17759.0 245.01239 53442.0 247.071915 4539.0 248.080994 27150.0 249.08902 27738.0 254.011765 3123.0 255.021072 5688.0 256.029663 4708.0 261.006256 3517.0 266.986664 9982.0 272.026184 4022.0 278.077728 4504.0 278.985748 4385.0 286.003845 6063.0 288.018341 13355.0 290.986145 3350.0 291.019104 10185.0 302.021118 4383.0 305.020111 9688.0 315.029419 91693.0 316.9823 4900.0 318.028137 25315.0 319.024323 250286.0 321.017059 23323.0 330.016418 89900.0 330.35025 2945.0 331.024323 12638.0 355.060852 117145.0 358.096313 5230.0 359.091217 10528.0 369.075806 66085.0 374.091217 3997.0 375.099152 16831.0 382.975311 5522.0 387.085785 32116.0 402.077881 4855.0 405.097321 11190.0 426.930389 2678.0 428.977783 16339.0 448.980988 28552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122806 PEPMASS=451.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({6-[N-(4-chlorophenyl)carbamoyl]-2,4-dinitrophenyl}amino)-4-methylpentanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(Nc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C19H19ClN4O7/c1-10(2)7-15(19(26)27)22-17-14(8-13(23(28)29)9-16(17)24(30)31)18(25)21-12-5-3-11(20)4-6-12/h3-6,8-10,15,22H,7H2,1-2H3,(H,21,25)(H,26,27) INCHIAUX=FPYNJWMJOAMMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122806 SCANS=20371 53.00272 11982.0 55.054611 6608.0 57.070389 442867.0 62.060051 2793.0 62.555401 2572.0 66.743843 3256.0 69.070236 38210.0 70.803139 2627.0 73.065079 3452.0 73.995102 2620.0 78.034126 11211.0 82.146843 2864.0 82.401016 3297.0 85.065041 118503.0 90.033386 2937.0 91.054497 35933.0 92.036888 13325.0 93.057457 85171.0 106.028778 28936.0 108.031601 4610.0 118.028702 16437.0 120.031952 6356.0 128.026123 545466.0 130.02858 4461.0 131.023865 12161.0 132.032211 30818.0 136.026764 12245.0 136.038925 11080.0 138.0103 15446.0 139.513031 3052.0 140.026047 17382.0 144.044357 152063.0 148.02684 4149.0 148.039536 20229.0 150.028595 3559.0 158.060532 3861.0 160.039536 11018.0 176.035004 37151.0 178.022232 4493.0 178.037476 6251.0 180.015656 3426.0 192.016312 6396.0 194.017593 13606.0 194.035843 29373.0 196.035583 7155.0 197.019318 129845.0 205.024033 5289.0 206.019104 3542.0 208.012024 26661.0 208.034805 179096.0 209.019287 5108.0 210.029678 36062.0 222.02916 181297.0 224.005829 5676.0 224.029816 75316.0 236.029984 374662.0 240.024567 115100.0 250.082138 17431.0 266.091919 3315.0 270.075287 3165.0 278.076996 81540.0 280.092377 12534.0 296.087433 474449.0 349.030579 5837.0 369.068787 4978.0 378.073792 3411.0 405.095612 636401.0 410.092163 4230.0 419.096649 4695.0 451.208038 21232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122807 PEPMASS=899.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({6-[N-(4-chlorophenyl)carbamoyl]-2,4-dinitrophenyl}amino)-4-methylpentanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(Nc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C19H19ClN4O7/c1-10(2)7-15(19(26)27)22-17-14(8-13(23(28)29)9-16(17)24(30)31)18(25)21-12-5-3-11(20)4-6-12/h3-6,8-10,15,22H,7H2,1-2H3,(H,21,25)(H,26,27) INCHIAUX=FPYNJWMJOAMMBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122807 SCANS=20372 64.018929 9150.0 65.014191 9263.0 65.998253 28548.0 74.003433 32653.0 75.406357 4271.0 77.014427 5903.0 82.423286 5390.0 92.014252 28937.0 93.009621 8110.0 98.972183 5199.0 101.014511 20619.0 102.02256 153967.0 103.030472 149036.0 104.038261 5104.0 107.076431 4292.0 108.021782 28535.0 115.03051 34357.0 119.025284 66933.0 120.009033 6308.0 121.040657 8169.0 122.025124 8712.0 126.011917 16799.0 131.024719 9827.0 132.021606 6740.0 132.033081 195910.0 134.024841 7656.0 135.020081 24063.0 138.019806 45699.0 139.014618 17836.0 143.025467 6521.0 144.020523 21538.0 145.041245 9256.0 147.020126 47452.0 148.028473 17600.0 149.023422 73887.0 151.039017 16237.0 152.022354 5311.0 159.058609 5063.0 160.014984 6915.0 160.968567 4184.0 161.036301 5072.0 162.020187 11120.0 162.03157 131750.0 163.014496 7170.0 165.031555 5838.0 166.026428 26021.0 171.056732 6468.0 172.064529 86812.0 173.488876 4789.0 175.027145 19964.0 177.016861 9703.0 178.026016 28527.0 186.080368 5803.0 190.026459 42909.0 191.011047 8187.0 192.004959 43897.0 192.018906 42154.0 202.062668 263359.0 204.076141 6918.0 205.025757 267182.0 206.08287 4382.0 207.229706 4510.0 208.042191 7867.0 208.064789 11439.0 215.0159 5433.0 216.07782 29482.0 217.017532 5752.0 218.020233 4264.0 229.017365 5858.0 231.078354 10364.0 234.089249 50850.0 242.423096 4650.0 245.012512 170321.0 246.052963 5838.0 247.073288 17797.0 248.080444 108590.0 249.088745 74639.0 254.013718 5574.0 255.021027 34439.0 256.028656 6152.0 260.023071 17731.0 272.024506 35862.0 278.078552 186662.0 288.019684 47060.0 291.018127 39910.0 299.034515 8670.0 302.021759 9939.0 304.014893 5787.0 314.032898 4684.0 315.029633 372950.0 318.027252 20639.0 319.024261 738520.0 321.016632 80657.0 325.062042 19077.0 330.016479 100077.0 343.022797 7051.0 344.031647 9651.0 355.060791 637506.0 358.093903 22523.0 359.092133 86039.0 369.075684 78974.0 370.085327 40043.0 374.092834 20079.0 375.099335 141107.0 387.087189 227005.0 387.143097 9181.0 402.074829 149047.0 405.09729 157449.0 449.087158 183506.0 821.623169 5211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122808 PEPMASS=255.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[2-(phenylmethoxy)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1OCc1ccccc1 INCHI=InChI=1S/C16H14O3/c17-16(18)11-10-14-8-4-5-9-15(14)19-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,17,18)/b11-10+ INCHIAUX=LCUILCDHTJZGOQ-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122808 SCANS=20373 51.023472 3486.0 63.023651 3457.0 65.039047 115134.0 76.424797 2664.0 79.054588 5678.0 89.038757 4044.0 90.047127 4044.0 91.054451 5590139.0 103.054222 39455.0 105.069817 20899.0 107.04911 34839.0 115.054314 117124.0 117.069893 222567.0 119.049454 4830.0 131.049179 230698.0 132.080688 2986.0 133.064758 106476.0 135.043884 41651.0 143.049347 16924.0 147.044159 54729.0 153.070221 3275.0 159.044052 453835.0 161.059631 98912.0 165.070328 6693.0 167.086258 15114.0 177.054871 34769.0 178.07782 61312.0 191.085663 3896.0 193.102356 14329.0 195.081009 34937.0 200.070724 5729.0 205.032257 3335.0 209.09639 23223.0 210.703812 3559.0 210.724808 2948.0 211.112457 16030.0 213.091003 115220.0 237.090881 159144.0 255.102249 16167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122809 PEPMASS=237.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[2-(phenylmethoxy)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1OCc1ccccc1 INCHI=InChI=1S/C16H14O3/c17-16(18)11-10-14-8-4-5-9-15(14)19-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,17,18)/b11-10+ INCHIAUX=LCUILCDHTJZGOQ-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122809 SCANS=20374 56.96542 5876.0 65.039124 18379.0 77.039322 3258.0 78.500679 2736.0 91.054428 1563017.0 102.22287 2971.0 103.054298 22181.0 107.049217 37592.0 115.05426 311995.0 121.02935 3209.0 131.04921 751686.0 143.049545 11155.0 152.062256 5402.0 153.069595 4818.0 159.044098 2526858.0 165.069687 44508.0 166.077545 54645.0 167.085358 9909.0 172.027924 4648.0 176.03009 3673.0 177.070526 3562.0 178.077667 147364.0 179.085602 11325.0 181.03331 16433.0 181.065292 3520.0 181.101227 74363.0 183.536835 3370.0 185.036972 4078.0 186.026154 4157.0 186.529526 5726.0 188.021423 2971.0 190.07785 4196.0 191.085541 63745.0 192.093964 3516.0 193.101135 46123.0 194.041687 62233.0 194.072525 67617.0 195.03038 12885.0 195.080215 7032.0 200.070557 51233.0 201.922318 3828.0 203.0466 135504.0 205.548996 39755.0 209.096085 290138.0 213.923111 4229.0 214.482895 3663.0 214.554688 26333.0 217.057312 13207.0 219.080048 51675.0 222.066818 4246.0 237.09082 1641902.0 278.116852 3538.0 311.24054 3410.0 329.371613 2728.0 453.322784 2885.0 456.247986 2846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122810 PEPMASS=253.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[2-(phenylmethoxy)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1OCc1ccccc1 INCHI=InChI=1S/C16H14O3/c17-16(18)11-10-14-8-4-5-9-15(14)19-12-13-6-2-1-3-7-13/h1-11H,12H2,(H,17,18)/b11-10+ INCHIAUX=LCUILCDHTJZGOQ-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122810 SCANS=20375 54.490391 2181.0 68.995888 1948.0 69.444611 2134.0 71.443489 1998.0 93.03447 8649.0 93.642799 1974.0 103.703117 2245.0 107.041946 3874.0 107.050301 119022.0 108.990753 14969.0 111.59594 2135.0 116.928658 5021.0 116.996178 3616.0 117.034561 48890.0 119.050858 3981.0 121.029083 5069.0 145.029755 12929.0 147.045029 2662.0 151.039993 13201.0 166.992661 4896.0 180.335587 2006.0 204.989853 9570.0 207.081848 3402.0 208.09024 3370.0 209.097412 181105.0 232.984207 11240.0 252.971085 4370.0 252.992996 4147.0 253.087341 63268.0 267.080933 2320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122811 PEPMASS=373.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(Cl)cccc23)cc1OC INCHI=InChI=1S/C20H21ClN2O3/c1-12-14(15-5-4-6-16(21)19(15)23-12)9-10-22-20(24)13-7-8-17(25-2)18(11-13)26-3/h4-8,11,23H,9-10H2,1-3H3,(H,22,24) INCHIAUX=DKTGAOACMHIWJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122811 SCANS=20376 50.015541 6640.0 51.02356 21413.0 53.039101 43396.0 53.545212 3527.0 55.01836 6819.0 62.847771 3182.0 65.038948 59919.0 66.046799 139994.0 67.017883 3875.0 67.054832 12099.0 68.025864 14853.0 68.99749 59918.0 69.033852 47594.0 73.970848 3903.0 75.044662 7136.0 77.038887 35821.0 78.046494 7984.0 79.017906 29073.0 79.054512 520292.0 81.033684 42762.0 81.070084 115670.0 82.041344 34923.0 83.049309 20068.0 85.028648 6642.0 91.054268 41759.0 91.608719 3546.0 92.025787 32053.0 93.033653 4113.0 94.041367 283500.0 95.012711 18896.0 95.049217 75625.0 97.028343 12303.0 98.036369 72490.0 105.033508 56042.0 105.044724 19743.0 107.012993 20017.0 107.049004 53119.0 108.057747 4332.0 109.028458 131628.0 109.064728 300353.0 109.349258 3354.0 109.555107 4380.0 110.036041 6896.0 111.007683 70032.0 111.043938 5930.0 113.023193 3999.0 113.0597 14653.0 115.98864 3933.0 118.683487 4534.0 121.028259 57638.0 122.036163 417762.0 124.052147 4680.0 126.031067 207018.0 128.291824 4811.0 129.06958 5403.0 130.06543 20467.0 135.044312 17395.0 137.023453 24955.0 137.059555 16359.0 139.075287 8401.0 140.046692 3759.0 141.054321 59299.0 144.042892 4081.0 151.017517 3424.0 153.054855 4529.0 154.025681 31910.0 155.070236 346374.0 156.080963 66130.0 157.07341 9070.0 157.088547 552976.0 165.054535 10122745.0 177.033859 42034.0 191.046265 5839.0 192.057236 963747.0 208.097244 4263.0 261.984619 4103.0 278.564301 3777.0 373.130646 261932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122812 PEPMASS=395.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(Cl)cccc23)cc1OC INCHI=InChI=1S/C20H21ClN2O3/c1-12-14(15-5-4-6-16(21)19(15)23-12)9-10-22-20(24)13-7-8-17(25-2)18(11-13)26-3/h4-8,11,23H,9-10H2,1-3H3,(H,22,24) INCHIAUX=DKTGAOACMHIWJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122812 SCANS=20377 56.65324 2442.0 66.755852 2395.0 100.185402 2176.0 100.92495 2225.0 104.304741 2928.0 113.036331 2686.0 114.264702 2401.0 117.593468 3023.0 165.055405 3474.0 352.628418 2653.0 395.112946 2016169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122813 PEPMASS=371.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(Cl)cccc23)cc1OC INCHI=InChI=1S/C20H21ClN2O3/c1-12-14(15-5-4-6-16(21)19(15)23-12)9-10-22-20(24)13-7-8-17(25-2)18(11-13)26-3/h4-8,11,23H,9-10H2,1-3H3,(H,22,24) INCHIAUX=DKTGAOACMHIWJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122813 SCANS=20378 57.371441 2293.0 59.37265 2114.0 67.018539 3091.0 70.956306 2378.0 73.979889 2380.0 74.784218 2340.0 95.013939 4705.0 104.31768 3241.0 109.724403 2843.0 111.008827 3232.0 120.045387 6325.0 121.030113 3733.0 123.008873 30824.0 123.045372 4196.0 133.641312 2615.0 138.92926 3182.0 151.027573 18909.0 158.021103 3236.0 163.027634 56165.0 164.03537 24249.0 165.043259 5075.0 166.925247 4161.0 178.05127 100600.0 180.066666 247829.0 190.042847 19075.0 195.009857 3462.0 195.438538 2723.0 209.227692 4182.0 209.247467 5290.0 216.990372 2777.0 251.828873 2445.0 261.462585 2534.0 266.986603 11189.0 356.094238 19542.0 371.116852 1527544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122814 PEPMASS=407.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCCc2c(C)[nH]c3c(Cl)cccc23)cc1OC INCHI=InChI=1S/C20H21ClN2O3/c1-12-14(15-5-4-6-16(21)19(15)23-12)9-10-22-20(24)13-7-8-17(25-2)18(11-13)26-3/h4-8,11,23H,9-10H2,1-3H3,(H,22,24) INCHIAUX=DKTGAOACMHIWJV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122814 SCANS=20379 59.850441 2120.0 66.765831 2613.0 82.429077 2689.0 92.995537 5588.0 105.10936 2433.0 138.995941 2531.0 142.99205 4949.0 192.98909 3307.0 204.990662 2634.0 240.37561 2171.0 254.986755 9020.0 342.979858 19472.0 366.979706 3918.0 371.116699 3957.0 406.981812 11443.0 407.125244 2688.0 506.310333 2644.0 806.558228 2616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122815 PEPMASS=612.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydroergocristine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1(N=C(O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122815 SCANS=20380 53.744289 4431.0 55.01833 6991.0 56.04985 18515.0 58.065639 59826.0 61.740051 6590.0 64.399178 4357.0 70.061813 6928.0 70.065529 113798.0 72.04467 45113.0 72.081009 30539.0 79.368843 4474.0 82.065323 41496.0 83.04924 53246.0 84.044411 6635.0 84.081017 5760.0 86.060249 4870.0 91.054321 160356.0 94.065338 34466.0 96.044289 10603.0 97.34391 5187.0 98.060097 52478.0 113.071037 8574.0 120.080353 8238.0 120.561333 5811.0 127.086739 66528.0 129.069641 28873.0 130.055664 7608.0 130.065155 100805.0 131.049988 5989.0 141.070099 23837.0 143.072937 30143.0 143.085419 18490.0 144.080658 125463.0 154.064957 458773.0 155.059128 6750.0 155.0728 187360.0 155.085449 9339.0 156.080627 158544.0 157.089111 7390.0 160.111588 11668.0 165.069946 110262.0 167.072891 208506.0 167.086014 63512.0 168.080719 3145625.0 169.076294 6743.0 169.08847 84786.0 170.080078 5990.0 170.096222 168862.0 172.111771 10923.0 180.080643 567916.0 181.06311 51441.0 181.089005 26447.0 182.096771 586284.0 183.091263 25935.0 184.096771 76820.0 184.1129 45108.0 185.106934 17813.0 187.122986 64684.0 191.073242 18548.0 192.080475 207304.0 193.090561 38766.0 194.09639 1224011.0 195.104187 633680.0 196.075073 27575.0 196.096405 37070.0 196.114594 175305.0 197.10704 500583.0 204.081512 19757.0 206.097656 9381.0 207.06813 30186.0 207.091568 120676.0 208.075912 201348.0 208.099457 26096.0 209.083679 24709.0 209.106888 176004.0 210.091263 2405984.0 211.122803 54467.0 212.106979 28837.0 215.118057 61153.0 219.076904 20045.0 220.099442 61939.0 221.107178 63867.0 222.091156 136720.0 222.115448 116418.0 223.122604 227210.0 224.130142 63534.0 225.138397 1507516.0 226.145432 42285.0 227.117477 91460.0 235.12265 77935.0 237.103592 18047.0 237.13797 29707.0 238.109665 217324.0 239.118195 5163.0 241.134171 40664.0 243.112762 48873.0 251.118637 19746.0 252.148788 9151.0 253.133194 1517480.0 268.144196 8172.0 269.015228 6250.0 270.159698 7382070.0 271.143372 17414.0 271.31308 5518.0 294.196014 31399.0 310.129089 5904.0 322.191132 88555.0 325.15387 337525.0 340.199768 6034.0 350.185669 1108881.0 566.317993 40379.0 594.306641 482274.0 612.317078 2910762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122816 PEPMASS=610.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dihydroergocristine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1(N=C(O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122816 SCANS=20381 66.034523 26211.0 66.740646 3612.0 80.050369 4504.0 83.050423 7091.0 86.02459 7633.0 107.061897 4405.0 112.040337 6281.0 113.072441 5334.0 114.056053 2432891.0 115.040253 15828.0 116.050529 83907.0 118.066513 4787.0 121.040718 23555.0 124.064407 6357.0 124.076347 7981.0 135.056534 8131.0 135.09285 19721.0 139.0513 14100.0 139.865372 3782.0 152.058167 3433.0 153.058456 23472.0 154.06601 58075.0 157.053192 19932.0 157.973801 4550.0 161.046921 3740.0 166.066391 60944.0 167.046478 29537.0 168.081665 31145.0 174.056732 35208.0 179.046356 8365.0 181.077225 15715.0 182.082108 6148.0 182.099213 31058.0 183.092621 20863.0 192.114975 4259.0 193.090561 4155.0 194.097504 34943.0 195.092316 5206.0 197.108307 79715.0 199.124054 246395.0 208.077332 5602.0 209.108734 5719.0 211.08754 38442.0 211.772202 5792.0 223.124008 51282.0 224.132523 6155.0 225.139938 35151.0 226.087677 114212.0 226.111328 17184.0 239.118668 4219.0 243.113831 45704.0 250.135284 29143.0 251.118835 88922.0 253.13533 16671.0 261.124359 456826.0 265.135254 7737.0 268.144958 73377.0 314.184631 4399.0 322.191345 72930.0 333.208466 109318.0 338.18866 7670.0 341.147858 33754.0 346.179108 78746.0 347.186829 8989.0 348.170227 26974.0 358.178375 5489.0 359.187866 101965.0 365.196625 13523.0 366.17981 28136.0 382.19104 5173.0 392.187347 5456.0 406.304779 3895.0 424.23938 7688.0 451.250366 486318.0 460.847504 3541.0 495.240204 752466.0 566.312683 69425.0 610.303894 1754993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122817 PEPMASS=634.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dihydroergocristine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1(N=C(O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122817 SCANS=20382 70.065163 4949.0 73.951813 3727.0 88.484734 3202.0 92.374641 3437.0 94.596443 3577.0 121.942177 3365.0 127.748703 3133.0 134.499863 3570.0 138.052261 7981.0 139.513748 3366.0 168.080246 4739.0 169.075989 3443.0 188.068237 5908.0 225.138031 16932.0 251.118805 6728.0 253.13324 19036.0 267.110321 65307.0 292.141724 1090795.0 313.118317 12769.0 337.152374 163001.0 344.756165 4045.0 362.18399 103344.0 365.146912 2861161.0 382.175079 14659.0 406.175568 8428.0 410.168213 848844.0 431.322235 4438.0 489.223206 4046.0 616.291382 7481.0 634.299561 1571141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122818 PEPMASS=646.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dihydroergocristine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1(N=C(O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O INCHI=InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27-,28+,29+,34-,35+/m1/s1 INCHIAUX=DEQITUUQPICUMR-HJPBWRTMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122818 SCANS=20383 54.814911 3000.0 66.743439 3031.0 68.984123 3174.0 69.490494 2406.0 80.166451 2528.0 80.375633 2388.0 82.613579 2941.0 104.284981 2977.0 114.055794 110849.0 116.05043 4354.0 140.434998 2576.0 197.110397 4524.0 199.123734 12836.0 219.301392 4226.0 223.12587 3724.0 243.114655 4136.0 251.118881 3169.0 261.123871 11061.0 322.190369 3492.0 326.819611 3208.0 333.206787 3536.0 341.151215 4697.0 451.248322 5618.0 479.530945 2995.0 495.24234 22732.0 610.304382 208131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122819 PEPMASS=414.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(3-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)c1 INCHI=InChI=1S/C25H23N3O3/c1-17-8-7-9-19(14-17)27-24(29)23(28-25(30)31-20-10-3-2-4-11-20)15-18-16-26-22-13-6-5-12-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=CKKROKMITKMMMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122819 SCANS=20384 58.28529 2630.0 58.930939 2763.0 60.021839 2932.0 60.577351 2938.0 62.44862 3511.0 66.738487 3739.0 69.033852 18896.0 77.038986 7258.0 81.033813 4553.0 91.054527 6775.0 95.049156 1292954.0 97.640572 2991.0 104.276283 3944.0 105.044678 5126.0 108.080673 50062.0 115.054131 16059.0 117.057213 4332.0 118.064941 582119.0 118.646141 3776.0 119.048981 26996.0 130.064957 232812.0 131.073227 4248.0 132.08049 66102.0 142.06485 58603.0 143.072845 18294.0 144.044662 5795.0 148.039078 13068.0 156.022278 19575.0 157.075836 205663.0 158.059799 21610.0 158.083572 23136.0 159.091537 30107.0 160.07489 42233.0 167.060211 108176.0 169.076355 5516.0 170.059998 114701.0 170.97319 3385.0 184.064026 4061.0 185.070709 3326478.0 186.091049 1138032.0 208.085846 4585.0 213.065536 98786.0 215.988358 19123.0 224.716934 3806.0 227.117813 6899.0 229.020432 144074.0 236.10498 6053.0 254.926926 4017.0 279.112213 2017966.0 307.106812 508947.0 320.13797 4067.0 335.078217 3364.0 414.105408 80569.0 414.173889 12785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122820 PEPMASS=436.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(3-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)c1 INCHI=InChI=1S/C25H23N3O3/c1-17-8-7-9-19(14-17)27-24(29)23(28-25(30)31-20-10-3-2-4-11-20)15-18-16-26-22-13-6-5-12-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=CKKROKMITKMMMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122820 SCANS=20385 90.374634 3034.0 90.890518 2729.0 92.372032 3277.0 118.065071 23498.0 130.064957 18984.0 135.216339 2883.0 152.240219 2804.0 185.07132 9312.0 186.090988 15329.0 188.751358 2821.0 196.433746 3349.0 208.702164 8712.0 213.937515 3127.0 251.002762 57242.0 301.094269 4853.0 311.595673 3010.0 342.072693 7008.0 342.120331 272681.0 436.161957 3826334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122821 PEPMASS=458.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(3-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)c1 INCHI=InChI=1S/C25H23N3O3/c1-17-8-7-9-19(14-17)27-24(29)23(28-25(30)31-20-10-3-2-4-11-20)15-18-16-26-22-13-6-5-12-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=CKKROKMITKMMMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122821 SCANS=20386 70.598068 2143.0 82.406288 2893.0 118.671082 2777.0 126.994629 2683.0 161.071945 3301.0 189.066574 10024.0 192.727829 2384.0 289.850616 2828.0 292.567627 2459.0 318.125336 24472.0 382.234619 2866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122822 PEPMASS=448.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(3-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(N=C(O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)c1 INCHI=InChI=1S/C25H23N3O3/c1-17-8-7-9-19(14-17)27-24(29)23(28-25(30)31-20-10-3-2-4-11-20)15-18-16-26-22-13-6-5-12-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=CKKROKMITKMMMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122822 SCANS=20387 50.60223 2461.0 51.793812 2103.0 58.543339 2165.0 66.458572 2207.0 92.389572 2762.0 92.395264 3153.0 104.104218 3099.0 104.3022 2487.0 106.066383 13155.0 132.045471 4566.0 142.066315 4821.0 146.960892 3231.0 161.072235 15385.0 168.045532 4379.0 175.960632 2950.0 188.059509 14566.0 189.067169 25443.0 190.852783 2553.0 209.065155 5281.0 229.621246 2535.0 318.124725 84839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122823 PEPMASS=426.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cc(F)ccc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-18(25)19(12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=IOBPJWALRGDPSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122823 SCANS=20388 55.054729 4615.0 56.05019 3651.0 67.054626 12412.0 69.033882 4892.0 69.070236 524597.0 70.065483 37058.0 73.949783 4455.0 82.0653 14756.0 82.392052 3603.0 84.080963 151409.0 86.096672 6820.0 87.271927 3597.0 89.038849 5469.0 92.373734 3827.0 94.064987 3670.0 96.080559 5169.0 98.096428 802172.0 103.39666 3743.0 104.27932 4390.0 105.057152 5553.0 106.064972 20366.0 108.080711 3487.0 110.059967 4308.0 112.075623 1422071.0 120.08165 3700.0 124.512894 3704.0 128.049377 102464.0 130.065079 231442.0 130.076141 7890.0 132.044586 4950.0 132.080551 4430.0 133.052078 45604.0 135.146774 3299.0 142.065659 5540.0 143.072845 4748.0 144.044067 8089.0 144.08046 18509.0 146.060104 33011.0 154.065338 5696.0 155.059814 3374.0 156.044235 77914.0 156.080872 17472.0 157.052078 8105.0 157.075623 13618.0 158.059921 377589.0 161.047363 7469.0 167.072891 15849.0 169.07576 217180.0 170.095993 7305.0 173.070801 4467.0 180.080704 22568.0 182.097733 8230.0 183.091553 23286.0 185.070801 39766.0 186.054779 479573.0 193.089203 5795.0 196.114029 6603.0 197.106995 8222.0 198.127792 14643.0 208.111862 22521.0 210.114182 6447.0 211.121872 4147.0 213.065231 75982.0 213.101013 6004.0 213.138794 20927.0 225.138168 278791.0 226.109375 20759.0 239.11702 7312.0 241.132828 125035.0 257.127991 1364689.0 269.12793 1551445.0 280.147278 4123.0 295.79953 4837.0 297.122772 3961363.0 298.159088 3718.0 298.455627 4482.0 310.15448 65926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122824 PEPMASS=448.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cc(F)ccc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-18(25)19(12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=IOBPJWALRGDPSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122824 SCANS=20389 53.112431 3252.0 61.329979 2837.0 70.113426 2970.0 82.396721 3418.0 127.111511 2961.0 136.2117 3188.0 210.173828 5199.0 215.014877 3210.0 297.124939 12236.0 303.654724 3286.0 330.289124 3460.0 365.072327 24385.0 430.133484 16899.0 445.680756 5208.0 448.143677 5547552.0 450.618256 3106.0 466.154175 6354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122825 PEPMASS=424.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cc(F)ccc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-18(25)19(12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=IOBPJWALRGDPSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122825 SCANS=20390 53.758091 2685.0 57.7924 3184.0 59.853779 2745.0 62.32262 2639.0 88.019173 3603.0 95.147362 3264.0 96.492126 3090.0 108.02552 26147.0 108.862427 3011.0 116.050423 5685.0 120.677353 3792.0 120.68679 2817.0 128.032043 432182.0 128.05043 499545.0 130.066071 3218.0 131.037186 4166.0 132.045776 3515.0 142.066422 18650.0 144.045563 85375.0 146.061295 44164.0 154.011459 3951.0 156.031403 4781.0 156.045502 95476.0 157.05336 191010.0 157.967133 2932.0 157.983856 3688.0 158.025024 6223.0 158.060287 4194.0 167.061859 3696.0 172.040466 141201.0 174.056015 32875.0 176.035553 5300.0 183.031998 5626.0 184.040466 484934.0 185.047913 20208.0 202.051208 6631.0 209.10791 3322.0 211.124252 3307.0 223.27092 3939.0 225.139999 15412.0 226.124649 4879.0 227.119263 58755.0 237.103714 40660.0 239.118866 4149.0 241.134827 55917.0 243.114731 3863.0 253.099564 4676.0 255.11412 555836.0 269.129822 81187.0 271.10907 41024.0 280.109924 6940.0 295.108978 145862.0 298.127502 3503.0 376.146362 41127.0 403.134247 3680.0 404.142029 100598.0 424.148346 1845993.0 424.788971 3923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122826 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=morin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H INCHIAUX=YXOLAZRVSSWPPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122826 SCANS=20391 57.03418 37335.0 63.02367 77517.0 65.002953 250864.0 66.151039 2423.0 66.739197 2544.0 77.500381 2920.0 81.034309 23425.0 83.013763 256976.0 91.018669 5182.0 92.372452 3451.0 93.034363 12380.0 95.013687 6621.0 101.381767 3315.0 107.013893 310187.0 108.97316 2757.0 109.029716 29493.0 114.226173 2872.0 118.649696 3585.0 119.013786 15417.0 121.029427 30782.0 123.045326 11341.0 124.016876 4801.0 125.024406 285307.0 128.641968 2667.0 133.029037 3534.0 135.008301 21043.0 135.045227 16410.0 136.932144 15636.0 139.040405 6462.0 145.029312 22057.0 146.960358 2600.0 147.008774 83129.0 147.044891 6041.0 148.016541 130625.0 149.024353 378129.0 151.003647 361021.0 151.023819 4533.0 152.01004 4154.0 153.01767 3311.0 157.066254 4119.0 159.045502 38283.0 161.024414 6149.0 161.060883 4598.0 163.003647 103783.0 164.011017 6619.0 164.927094 19637.0 169.013763 11578.0 171.045227 11890.0 173.024307 28138.0 175.002899 5783.0 177.055466 12900.0 183.04599 4307.0 185.060974 11553.0 187.039505 28128.0 189.056107 3536.0 192.005112 6048.0 195.044296 6415.0 196.877533 2588.0 201.055634 15651.0 203.03566 10419.0 211.040115 14013.0 214.914383 31380.0 227.035263 4323.0 229.050049 30186.0 232.925415 22138.0 239.034653 10162.0 245.045319 11370.0 254.906769 16556.0 257.045929 17696.0 272.032928 4622.0 273.040131 25200.0 283.023865 19183.0 284.03009 10664.0 301.035217 1236909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122827 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=morin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H INCHIAUX=YXOLAZRVSSWPPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122827 SCANS=20392 52.512371 4383.0 57.034161 205957.0 63.023621 496474.0 65.002899 1575367.0 65.03904 9583.0 67.018578 7008.0 73.96521 4445.0 79.017906 3897.0 81.03434 173458.0 83.013634 1580825.0 91.018661 34326.0 93.034401 81440.0 95.013771 58431.0 95.049957 36401.0 105.03463 8695.0 107.013786 1727346.0 108.021538 24972.0 108.108513 4729.0 108.993103 24126.0 109.029373 158140.0 115.055038 17255.0 115.65963 4449.0 117.03434 10079.0 119.01358 72450.0 119.050262 10191.0 121.02932 195010.0 123.008774 8864.0 123.044853 76167.0 124.016312 26573.0 125.024246 1804705.0 133.029221 26393.0 135.008362 83725.0 135.044891 69114.0 136.016541 18157.0 136.93222 7080.0 137.013184 5311.0 137.02446 25138.0 139.040009 39306.0 143.050125 36810.0 145.02919 128644.0 145.065186 10179.0 147.00853 492048.0 147.044785 52658.0 148.00209 8859.0 148.016373 791720.0 149.024155 2110752.0 151.003403 2205721.0 152.010788 16787.0 153.018982 22688.0 157.065582 43063.0 158.037582 17461.0 159.044968 225820.0 161.02417 67515.0 161.060837 23762.0 163.003403 614761.0 163.039047 19007.0 164.011215 49998.0 164.926849 6647.0 167.049927 10119.0 169.01413 103715.0 169.029724 8934.0 171.045013 74261.0 173.024048 160573.0 173.060257 6982.0 175.003311 45596.0 175.017868 4705.0 175.039703 5894.0 176.011185 16154.0 177.055161 60115.0 183.044632 57025.0 185.024475 17945.0 185.060822 55477.0 187.039764 161660.0 189.055359 26332.0 190.998032 8135.0 191.03479 33567.0 192.00592 41920.0 193.013748 27362.0 195.0448 57400.0 197.024231 9460.0 199.04097 6628.0 201.055344 103862.0 203.034515 58508.0 205.050797 30044.0 211.040207 96932.0 213.055573 22451.0 214.027206 22405.0 214.915497 6388.0 215.034927 63367.0 227.035202 44955.0 229.050339 239148.0 231.028229 20003.0 232.923203 7681.0 233.044998 9931.0 239.034927 82767.0 240.043442 29715.0 243.029327 7887.0 245.044312 42316.0 255.028946 17619.0 256.038513 5696.0 257.045349 98447.0 271.024719 21565.0 272.032257 32167.0 273.040192 164280.0 283.024292 139220.0 284.028107 8708.0 301.035156 7934109.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122828 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=morin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H INCHIAUX=YXOLAZRVSSWPPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122828 SCANS=20393 53.039219 5273.0 55.018471 15010.0 59.09145 2953.0 62.72406 2828.0 65.039062 17733.0 67.018257 27388.0 67.054771 16321.0 68.997467 370070.0 69.033951 16887.0 71.01329 7359.0 79.054352 3219.0 81.033783 59297.0 91.05452 11228.0 93.033379 6178.0 95.012741 7274.0 95.049118 63233.0 97.028084 5975.0 103.054581 4647.0 105.033989 3764.0 105.069923 5324.0 107.049202 14004.0 109.028259 57629.0 110.03643 27176.0 111.007591 375863.0 111.044144 5021.0 115.054237 7008.0 117.069962 7317.0 118.040627 3085.0 119.049271 30161.0 121.028381 267088.0 121.064323 3795.0 123.043968 145341.0 127.038933 63395.0 128.061172 3781.0 131.049271 20527.0 133.064606 19377.0 135.044495 7507.0 136.184509 4035.0 137.023315 731468.0 137.059235 29831.0 145.06456 39684.0 147.044037 12312.0 149.023285 453225.0 149.059906 15954.0 151.039032 18699.0 153.018204 1129517.0 155.048523 4652.0 157.064636 16811.0 159.044128 13732.0 159.065659 6445.0 160.051819 4095.0 161.059708 160491.0 163.038834 218227.0 165.018158 283254.0 166.025909 11894.0 167.033783 7368.0 171.028549 4158.0 171.04306 5106.0 171.106522 3407.0 173.023529 5428.0 173.05954 86011.0 176.046967 12372.0 177.018448 17944.0 177.054718 54462.0 179.033554 23183.0 183.028595 199851.0 183.046509 6802.0 185.059433 16041.0 185.364807 3160.0 187.038727 119929.0 189.053406 7658.0 191.033752 112978.0 193.013397 4431.0 193.049744 7117.0 194.021713 19437.0 195.029114 6566.0 201.054321 67492.0 204.041733 4388.0 205.049393 303773.0 207.029129 19499.0 207.065735 4857.0 211.038956 4024.0 213.053955 40385.0 215.033524 54795.0 217.049255 14397.0 219.02858 285610.0 219.066528 12063.0 228.04213 5117.0 229.049347 640643.0 232.038361 10990.0 233.044403 222504.0 234.051285 3440.0 235.059906 35039.0 237.041946 5079.0 239.034653 4055.0 243.030838 5288.0 245.044281 7387.0 247.059769 38270.0 256.035431 3577.0 257.044067 335442.0 261.039032 57053.0 274.046814 277683.0 285.039185 56002.0 303.0495 3911906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122829 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=morin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H INCHIAUX=YXOLAZRVSSWPPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122829 SCANS=20394 55.01828 4927.0 64.046181 2419.0 65.038841 3035.0 66.751221 2427.0 68.993629 3351.0 68.997513 73995.0 69.034012 2971.0 81.033653 13507.0 82.409286 2280.0 95.049179 12809.0 98.270363 2551.0 98.85424 2331.0 107.048889 2364.0 109.028214 14924.0 111.007629 80176.0 118.665573 2737.0 119.048843 4374.0 121.028473 54880.0 123.044182 34267.0 127.038788 11892.0 131.049118 3430.0 135.043594 4131.0 137.02327 157742.0 137.059448 4640.0 143.107849 2576.0 145.064682 10847.0 149.023254 90604.0 151.038559 2609.0 153.018188 235428.0 155.067612 2683.0 157.065445 3733.0 159.064835 17061.0 161.060043 27510.0 163.038986 37712.0 163.532242 3408.0 165.01825 46755.0 173.059616 17070.0 177.054443 10673.0 178.079391 2324.0 183.028519 45289.0 187.038971 22863.0 191.03334 21239.0 194.019135 3289.0 201.054688 13796.0 205.049408 67025.0 205.071075 2856.0 207.027176 3912.0 213.054123 9869.0 215.033264 10428.0 217.048538 2781.0 219.028976 50299.0 229.049179 115837.0 233.044205 39538.0 235.060303 4085.0 247.060165 5332.0 257.044312 70191.0 261.039032 14722.0 266.368164 2771.0 270.09787 8344.0 274.047241 56095.0 285.039429 10119.0 303.049561 810800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122830 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=morin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H INCHIAUX=YXOLAZRVSSWPPT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122830 SCANS=20395 52.091709 2566.0 59.126461 2238.0 65.002823 3999.0 65.039207 76113.0 66.740593 2856.0 67.018463 39940.0 69.03421 49588.0 71.013283 3447.0 79.018517 14573.0 80.026604 4367.0 81.033997 5711.0 85.029053 29877.0 91.018669 192406.0 92.374481 2685.0 93.034317 16354.0 95.013573 58345.0 97.029129 24969.0 107.013618 30135.0 108.021561 102831.0 109.029266 513450.0 119.013077 21684.0 119.767418 2839.0 121.029037 52495.0 123.008507 83982.0 125.024094 87286.0 127.189903 3090.0 135.008469 325930.0 136.204422 2819.0 136.931961 15827.0 137.024063 122782.0 139.039368 2874.0 147.008286 15538.0 148.016632 9723.0 149.023926 5364.0 151.003448 3148.0 152.0112 27141.0 153.018997 657577.0 157.964798 3077.0 163.003372 289039.0 164.011459 4740.0 164.92659 24576.0 165.01889 79035.0 183.044296 4375.0 186.391342 2630.0 190.998199 95524.0 192.005585 16760.0 193.01297 9975.0 199.038879 2865.0 209.083847 5693.0 211.040024 21087.0 213.055313 3061.0 214.913925 24969.0 227.034515 10079.0 229.050201 5399.0 232.923691 15069.0 239.034592 11591.0 254.905914 16993.0 255.028885 18357.0 257.045258 38834.0 273.040222 19454.0 283.023468 5849.0 300.999054 3314.0 301.0354 53385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122831 PEPMASS=401.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15ClN4O5/c1-10-14(15-3-2-4-16(19)17(15)21-10)5-6-20-18(24)11-7-12(22(25)26)9-13(8-11)23(27)28/h2-4,7-9,21H,5-6H2,1H3,(H,20,24) INCHIAUX=GWIFYTXFVJTXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122831 SCANS=20396 63.023659 965725.0 64.018867 17471.0 67.018593 16711.0 68.997742 5925.0 72.992737 22118.0 82.395569 4114.0 91.018806 88482.0 92.995743 3012.0 95.013718 113489.0 116.995567 3092.0 123.008949 11959.0 153.007523 23215.0 154.991959 3505.0 157.966385 3924.0 166.013809 2785.0 167.009644 490397.0 171.18486 3096.0 185.019974 39475.0 186.300644 3107.0 193.026047 3853.0 208.036682 5826.0 208.258545 5362.0 208.279572 4864.0 209.549194 2706.0 210.015717 46391.0 210.999435 49502.0 228.989639 11140.0 233.04866 231646.0 244.984619 3571.0 266.985352 24599.0 294.981628 6074.0 316.982971 3793.0 360.972595 10765.0 380.977966 17731.0 400.987946 28961.0 401.066223 544822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122832 PEPMASS=403.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15ClN4O5/c1-10-14(15-3-2-4-16(19)17(15)21-10)5-6-20-18(24)11-7-12(22(25)26)9-13(8-11)23(27)28/h2-4,7-9,21H,5-6H2,1H3,(H,20,24) INCHIAUX=GWIFYTXFVJTXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122832 SCANS=20397 85.048553 3063.0 92.364609 3438.0 115.054382 4991.0 116.062088 4126.0 117.395897 3595.0 126.269073 3253.0 129.069977 20225.0 130.065186 124452.0 131.073898 3153.0 141.057327 3077.0 144.08165 3581.0 146.05986 48771.0 151.018234 4841.0 151.030212 5856.0 154.064774 4422.0 155.072998 6073.0 156.065872 7756.0 156.080795 429841.0 157.088638 3271528.0 164.026093 18659.0 166.04126 4212.0 177.033936 276968.0 178.041901 15182.0 179.04538 7128.0 181.000061 22750.0 191.049393 16001.0 192.057358 4613837.0 195.004242 39722.0 224.042633 39858.0 238.045517 69758.0 386.054108 16023.0 403.079681 383802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122833 PEPMASS=447.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,5-dinitrophenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 INCHI=InChI=1S/C18H15ClN4O5/c1-10-14(15-3-2-4-16(19)17(15)21-10)5-6-20-18(24)11-7-12(22(25)26)9-13(8-11)23(27)28/h2-4,7-9,21H,5-6H2,1H3,(H,20,24) INCHIAUX=GWIFYTXFVJTXGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122833 SCANS=20398 63.02364 69219.0 66.741226 2297.0 67.018852 2628.0 68.995483 11457.0 84.020973 2779.0 92.377632 2841.0 92.995461 3935.0 95.013657 10506.0 104.279007 2726.0 112.985619 9291.0 146.961548 65788.0 148.286652 2552.0 167.009857 32398.0 174.95639 60873.0 210.165787 6043.0 233.048309 12867.0 242.943787 32184.0 388.690735 2780.0 401.066467 108616.0 426.979126 3312.0 428.967041 2904.0 431.025146 3017.0 446.979095 5609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122834 PEPMASS=151.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)methan-1-ol CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CO)cc(OC)c1 INCHI=InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3 INCHIAUX=AUDBREYGQOXIFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122834 SCANS=20399 50.015579 36608.0 50.809811 2832.0 51.02338 44187.0 52.638069 3620.0 53.03904 90845.0 55.018372 33711.0 55.05471 3251.0 56.190632 3105.0 65.038986 361084.0 66.046822 5768.0 67.018288 6947.0 67.054611 158976.0 68.952499 23548.0 68.982613 7472.0 68.997437 55574.0 69.033867 10592.0 77.038834 86500.0 77.043533 4449.0 78.046677 377833.0 79.018242 4203.0 79.054512 194226.0 80.06221 71453.0 81.033768 108827.0 81.038811 5670.0 81.070084 43307.0 82.013924 4530.0 82.040573 19215.0 83.049751 3089.0 83.110603 2926.0 86.992729 21768.0 89.038849 20326.0 90.046761 4088.0 91.054359 3105822.0 92.06208 21893.0 93.033661 26518.0 93.069962 197334.0 94.040421 38939.0 95.049202 387954.0 95.085487 24164.0 97.028633 4279.0 100.024338 37265.0 103.054192 31133.0 105.003357 25869.0 105.033508 17860.0 105.044678 83009.0 105.07003 5230.0 106.04129 162483.0 107.049042 63232.0 107.475891 6999.0 108.056892 493982.0 109.028267 13410.0 109.064697 107459.0 110.008301 3661.0 110.034851 275370.0 111.044167 17138.0 116.481331 6641.0 117.157547 2885.0 118.034393 5252.0 118.06488 5978.0 119.049179 33000.0 119.058594 5418.0 121.028053 34244.0 121.064743 1370785.0 122.07235 12854.0 123.080353 113962.0 124.051109 12205.0 125.059868 4920.0 128.019272 44492.0 128.045181 21084.0 129.567291 3471.0 131.605164 2963.0 135.044098 16782.0 136.051834 269396.0 136.216629 3248.0 139.075256 5350.0 146.029388 6710.0 151.061523 580436.0 151.074982 4305964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122835 PEPMASS=169.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,5-dimethoxyphenyl)methan-1-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CO)cc(OC)c1 INCHI=InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3 INCHIAUX=AUDBREYGQOXIFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122835 SCANS=20400 50.01556 2650.0 51.023449 5995.0 53.03907 68372.0 54.587509 2790.0 55.018341 10493.0 55.054729 2809.0 65.038979 12731.0 67.054527 29065.0 70.701653 2607.0 72.937538 5044.0 78.046707 16709.0 79.054497 29695.0 80.062332 4258.0 81.033669 11359.0 81.07003 16240.0 84.959793 13908.0 86.95591 52794.0 86.964157 28732.0 91.054367 415400.0 92.062103 4174.0 93.069939 48436.0 94.041206 3705.0 95.049316 53216.0 95.085426 12428.0 97.153847 2863.0 100.184212 3172.0 103.054108 4054.0 104.966568 3801.0 104.974113 3423.0 105.044617 5191.0 106.041328 10693.0 107.049248 6033.0 108.056892 94076.0 109.028069 4208.0 109.064697 42807.0 113.963364 18258.0 118.65107 4350.0 119.049843 4210.0 121.028427 3632.0 121.064751 324481.0 123.080223 52874.0 124.051888 212435.0 124.060066 2995.0 125.06002 24366.0 128.950592 4446.0 131.973969 12521.0 136.051758 47625.0 139.075317 346115.0 140.078949 13696.0 148.976669 4267.0 151.075302 3919707.0 169.085999 45747.0 192.102081 6404.0 220.625061 2582.0 227.74321 2621.0 232.49678 3032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122836 PEPMASS=292.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(2-hydroxy-5-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-t rione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(O)=N1 INCHI=InChI=1S/C10H7N5O6/c16-6-2-1-4(15(20)21)3-5(6)13-14-7-8(17)11-10(19)12-9(7)18/h1-3,13,16H,(H2,11,12,17,18,19) INCHIAUX=MOCCDYJPNJYYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122836 SCANS=20401 66.749161 2129.0 73.963219 1970.0 78.145203 2018.0 81.482193 1768.0 84.009079 2285.0 87.924988 2849.0 91.954857 1930.0 96.067223 2033.0 98.246811 2350.0 103.920197 11215.0 109.158386 1946.0 113.041618 1931.0 118.669121 2534.0 127.014893 221963.0 136.223404 2355.0 149.01236 3314.0 149.025284 2423.0 179.009811 28540.0 189.712952 2356.0 215.53685 2347.0 292.032501 17043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122837 PEPMASS=294.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-{[(2-hydroxy-5-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-t rione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(O)=N1 INCHI=InChI=1S/C10H7N5O6/c16-6-2-1-4(15(20)21)3-5(6)13-14-7-8(17)11-10(19)12-9(7)18/h1-3,13,16H,(H2,11,12,17,18,19) INCHIAUX=MOCCDYJPNJYYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122837 SCANS=20402 52.391029 2643.0 53.03904 13818.0 54.034351 4333.0 56.050011 3757.0 66.034218 2483.0 66.741814 2706.0 67.04203 152340.0 68.013527 13958.0 68.049828 36398.0 68.997437 14107.0 70.029114 31844.0 71.0131 33925.0 71.024277 15925.0 72.343407 2494.0 79.017906 6447.0 80.013046 3821.0 80.049728 139503.0 81.045036 5375.0 94.029022 3248.0 95.01265 14351.0 95.036621 388067.0 96.044418 243528.0 98.399696 2811.0 107.012131 3610.0 108.04425 10676.0 109.039886 4128.0 109.052528 2818.0 111.031853 3601.0 112.039078 16470.0 114.029694 66396.0 123.031273 26920.0 124.029633 5097.0 124.039261 118939.0 125.033928 2842.0 126.044083 5437.0 126.054771 101148.0 137.034729 5006.0 142.024628 111352.0 150.042328 22742.0 153.029343 235334.0 154.03717 1273499.0 180.040619 2690.0 207.026794 3478.0 208.03418 10106.0 224.031479 4512.0 248.05368 86726.0 252.024994 10985.0 276.035767 4631.0 294.046204 468942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122838 PEPMASS=585.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-{[(2-hydroxy-5-nitrophenyl)amino]azamethylene}-1,3-dihydropyrimidine-2,4,6-t rione CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=NNc2cc([N+](=O)[O-])ccc2O)C(O)=N1 INCHI=InChI=1S/C10H7N5O6/c16-6-2-1-4(15(20)21)3-5(6)13-14-7-8(17)11-10(19)12-9(7)18/h1-3,13,16H,(H2,11,12,17,18,19) INCHIAUX=MOCCDYJPNJYYNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122838 SCANS=20403 60.01614 2760.0 62.424129 2844.0 104.303703 2772.0 105.062157 2927.0 110.810333 2687.0 127.014587 27123.0 136.255219 2588.0 179.009659 5139.0 210.118958 2780.0 266.493927 2854.0 289.186951 2853.0 292.032196 6506.0 445.673065 3919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122839 PEPMASS=469.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15 ,20>]docos-11-ene-8-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=QGWDYPREORDRIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122839 SCANS=20404 55.054581 5414.0 66.278992 2931.0 67.054588 17618.0 69.033669 5185.0 69.070091 14111.0 79.054382 11738.0 81.070084 52246.0 83.049118 18316.0 83.085457 4117.0 85.923271 2537.0 91.054207 10968.0 92.377037 2871.0 93.069969 41115.0 95.04911 4372.0 95.085541 79180.0 97.06459 3910.0 97.100708 2999.0 105.070023 28532.0 107.085381 57078.0 109.064613 15191.0 109.101242 34680.0 111.081001 3651.0 115.960449 2468.0 119.085457 61857.0 121.064888 11141.0 121.101112 92112.0 123.080307 17876.0 123.116814 16898.0 130.338425 2889.0 131.085419 14165.0 133.101379 48476.0 135.080093 28573.0 135.116852 28035.0 137.095627 10530.0 137.131317 3329.0 139.111542 12428.0 143.084747 3776.0 145.101089 25099.0 147.116577 29400.0 149.096039 69536.0 149.132492 12834.0 157.101395 13735.0 159.116165 21287.0 161.096069 14952.0 161.132339 18111.0 163.111938 14318.0 163.148209 6358.0 169.103043 3002.0 171.116577 14711.0 173.132278 30274.0 175.111069 5537.0 175.147873 31257.0 177.127365 15172.0 177.16333 22467.0 183.117935 3431.0 185.130829 4303.0 187.112793 3596.0 187.148193 15999.0 189.12706 4601.0 189.163071 28218.0 197.132446 10646.0 199.14856 6400.0 205.158081 3589.0 211.148422 3989.0 213.16394 4318.0 215.142822 11041.0 217.158066 11352.0 219.136948 3009.0 227.178955 2785.0 233.154572 3455.0 253.195847 3238.0 271.204956 4838.0 299.197998 2898.0 317.209259 3329.0 352.265594 2699.0 384.952637 3047.0 398.213959 3762.0 398.274506 3187.0 423.325867 16932.0 451.319397 16509.0 469.330353 665479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122840 PEPMASS=467.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15 ,20>]docos-11-ene-8-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=QGWDYPREORDRIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122840 SCANS=20405 66.75087 2412.0 74.958572 2579.0 92.388527 3492.0 92.928467 4097.0 121.445351 3212.0 194.923462 4642.0 230.997086 2883.0 353.248993 48810.0 403.235657 3039.0 407.296478 32511.0 421.312408 14925.0 423.327148 318555.0 466.977203 11729.0 467.316864 1284720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122841 PEPMASS=513.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15 ,20>]docos-11-ene-8-carboxylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=QGWDYPREORDRIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122841 SCANS=20406 53.987942 2517.0 62.201561 2829.0 65.371353 2318.0 85.900681 2736.0 92.391479 2928.0 104.953667 11225.0 113.219856 2526.0 138.190536 2984.0 207.537598 11171.0 265.557709 2543.0 319.953369 2946.0 353.248444 3695.0 359.118073 2613.0 423.328339 45931.0 467.316467 215297.0 512.976685 10657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122842 PEPMASS=937.655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,5,8,15,19,19-heptamethyl-13,18-dioxopentacyclo[12.8.0.0<2,11>.0<5,10>.0<15 ,20>]docos-11-ene-8-carboxylic acid CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H44O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21,23H,8-15,17H2,1-7H3,(H,33,34) INCHIAUX=QGWDYPREORDRIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122842 SCANS=20407 67.054512 32635.0 69.033836 31807.0 69.070213 33412.0 71.049591 6126.0 72.793388 4746.0 79.054382 22589.0 81.070107 153714.0 83.049294 69809.0 83.085579 23392.0 91.054291 29449.0 93.069908 104115.0 95.049423 35087.0 95.085571 237479.0 97.064819 21861.0 97.101303 7959.0 100.849442 4109.0 105.069817 95929.0 107.085403 181980.0 109.064507 53466.0 109.101143 133680.0 111.080276 33437.0 112.179993 4764.0 117.069412 6866.0 119.085419 260552.0 119.861671 4858.0 121.06456 30861.0 121.101013 247388.0 121.110687 10107.0 123.080307 62632.0 123.116653 73269.0 125.058647 5424.0 125.096008 25127.0 131.085358 47389.0 133.101089 179242.0 135.080353 64227.0 135.116623 147934.0 137.096054 36038.0 139.07431 5547.0 139.111633 28571.0 143.085617 10911.0 145.100922 80987.0 147.080368 7308.0 147.116608 134498.0 149.095871 320166.0 149.132507 76987.0 151.111343 40690.0 157.101135 53651.0 159.11673 73047.0 161.096161 30800.0 161.13205 95236.0 163.111588 62130.0 163.147812 48405.0 165.127213 32276.0 167.10762 6513.0 169.100906 7903.0 169.967743 4897.0 171.116394 48480.0 173.095413 18947.0 173.13237 119615.0 175.11145 25257.0 175.147949 168134.0 177.127335 67636.0 177.163651 34762.0 183.116333 18438.0 185.132507 20004.0 187.11116 6422.0 187.147919 98996.0 189.128143 26149.0 189.163406 245052.0 191.142303 33124.0 193.12236 4748.0 193.159439 11026.0 197.132065 31617.0 199.147888 77042.0 201.126877 10540.0 201.163544 20889.0 203.14241 11145.0 205.158066 67433.0 207.173599 27377.0 211.148788 29152.0 213.162811 35369.0 215.143097 64867.0 215.178391 5404.0 217.158478 112440.0 219.137711 10134.0 225.161987 5392.0 227.179382 32135.0 228.052261 5575.0 229.158188 10984.0 229.194855 7643.0 231.173218 9109.0 233.153122 73068.0 235.169128 41426.0 239.178177 6482.0 243.210861 20297.0 245.153015 5867.0 245.189392 29315.0 253.194305 37899.0 257.188568 5420.0 261.148285 19349.0 271.204803 72495.0 273.186157 6590.0 291.194855 7747.0 299.2005 9865.0 301.216553 21450.0 315.235291 5510.0 317.210693 101596.0 405.311798 46012.0 423.324066 57564.0 469.330444 3532339.0 728.695496 5305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122843 PEPMASS=283.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneuridine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3ccc(O)nc3=O)C2O1 INCHI=InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9-,10-/m1/s1 INCHIAUX=GFDUSNQQMOENLR-PEBGCTIMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122843 SCANS=20408 52.94783 2056.0 53.519241 2271.0 59.01334 2999.0 64.730713 2702.0 65.998131 562515.0 66.034683 17073.0 66.760986 2181.0 68.013741 27348.0 71.013634 15707.0 73.971603 2512.0 78.034683 4039.0 80.050499 5811.0 80.313461 2536.0 81.034798 2331.0 82.029694 21357.0 83.050087 2468.0 92.050621 5718.0 94.029648 63202.0 95.013832 49192.0 96.045441 16536.0 99.008652 11385.0 104.309952 2980.0 108.045448 56910.0 110.024757 28890.0 110.060921 4321.0 111.019737 3395.0 115.710876 2556.0 118.029877 3147.0 120.045403 15168.0 122.024773 13372.0 124.04068 11873.0 134.024734 52726.0 136.040451 13890.0 145.682953 2306.0 146.024582 3825.0 152.035248 10103.0 164.035828 14936.0 182.045212 3234.0 218.919373 11129.0 225.051605 10016.0 236.93129 5652.0 240.087814 1118678.0 283.09375 173022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122844 PEPMASS=307.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneuridine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3ccc(O)nc3=O)C2O1 INCHI=InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9-,10-/m1/s1 INCHIAUX=GFDUSNQQMOENLR-PEBGCTIMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122844 SCANS=20409 51.144588 2457.0 56.965191 19705.0 58.948719 2051.0 69.21209 2295.0 81.121582 2177.0 83.310226 2601.0 84.760658 2316.0 92.739021 2297.0 96.664574 2348.0 101.196838 2602.0 104.290916 2722.0 135.016357 256787.0 153.025085 2347.0 159.754532 2417.0 168.991974 34471.0 187.002426 140172.0 190.405334 2673.0 195.06218 12059.0 205.012924 62001.0 205.29097 2505.0 210.069061 3773.0 247.005753 83708.0 265.01593 25544.0 307.089417 1162498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122845 PEPMASS=285.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneuridine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3ccc(O)nc3=O)C2O1 INCHI=InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9-,10-/m1/s1 INCHIAUX=GFDUSNQQMOENLR-PEBGCTIMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122845 SCANS=20410 55.054661 22058.0 57.03392 15953.0 59.04958 288640.0 65.393822 2752.0 66.739906 3053.0 69.033783 95310.0 70.029068 109782.0 71.013069 310596.0 73.028702 26338.0 73.065086 10706.0 84.9599 2922.0 85.02861 36608.0 85.396446 2484.0 87.044296 5993.0 95.023697 10700.0 95.049217 3357.0 96.008034 67673.0 97.028389 39346.0 101.059776 13571.0 113.034447 1151029.0 115.038902 45532.0 136.03862 3493.0 148.038376 5803.0 155.070328 8658.0 173.080673 191635.0 179.044876 3596.0 182.070404 2954.0 209.055908 4725.0 227.066345 44487.0 263.882385 2489.0 309.886536 3192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122846 PEPMASS=329.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-O-Isopropylideneuridine CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2C(CO)OC(n3ccc(O)nc3=O)C2O1 INCHI=InChI=1S/C12H16N2O6/c1-12(2)19-8-6(5-15)18-10(9(8)20-12)14-4-3-7(16)13-11(14)17/h3-4,6,8-10,15H,5H2,1-2H3,(H,13,16,17)/t6-,8-,9-,10-/m1/s1 INCHIAUX=GFDUSNQQMOENLR-PEBGCTIMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122846 SCANS=20411 54.717381 2330.0 64.222092 2006.0 67.15377 2494.0 90.933487 4850.0 92.404961 2743.0 104.318047 2485.0 240.087708 3724.0 283.093842 3924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122847 PEPMASS=491.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-{1-[(4-chlorophenyl)carbonyl]-5-methox y-2-methylindol-3-yl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc3c(c1)OCCO3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H23ClN2O5/c1-16-21(15-26(31)29-19-7-10-24-25(13-19)35-12-11-34-24)22-14-20(33-2)8-9-23(22)30(16)27(32)17-3-5-18(28)6-4-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31) INCHIAUX=UACUHFBMYSCKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122847 SCANS=20412 50.01556 78642.0 51.02338 214250.0 53.00251 8388.0 53.85405 3554.0 55.018242 17733.0 60.984459 4888.0 62.96349 6466.0 72.984161 4078.0 74.015373 15350.0 74.407051 4038.0 75.023087 79757.0 79.018013 96523.0 80.025757 4783.0 80.049393 5478.0 84.983757 4460.0 86.999718 530264.0 88.979134 4701.0 93.03347 18392.0 94.040833 7274.0 96.04435 7307.0 110.999023 49276.0 111.043823 25160.0 114.994431 54436.0 121.330132 3592.0 126.9944 4470.0 129.009918 169262.0 131.072769 5622.0 138.994339 8650342.0 139.004715 381074.0 139.997269 4564.0 152.070312 466987.0 159.067352 30235.0 160.075424 7858.0 174.090958 285385.0 176.069946 16226.0 178.049286 19597.0 194.080307 25426.0 202.08551 16797.0 210.070572 8348.0 235.098557 19836.0 262.086517 16024.0 268.05069 3547.0 270.067047 50637.0 282.029266 5050.0 284.082275 19819.0 290.057251 19863.0 296.045715 6309.0 298.062775 5844.0 312.077606 2348555.0 335.138306 30935.0 337.117065 7709.0 340.072235 80380.0 445.129822 7313.0 473.124878 120883.0 491.135651 529420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122848 PEPMASS=513.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-{1-[(4-chlorophenyl)carbonyl]-5-methox y-2-methylindol-3-yl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc3c(c1)OCCO3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H23ClN2O5/c1-16-21(15-26(31)29-19-7-10-24-25(13-19)35-12-11-34-24)22-14-20(33-2)8-9-23(22)30(16)27(32)17-3-5-18(28)6-4-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31) INCHIAUX=UACUHFBMYSCKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122848 SCANS=20413 57.7383 2695.0 79.402397 2522.0 79.906952 2871.0 104.303596 2712.0 370.500244 3028.0 513.118042 2315562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122849 PEPMASS=535.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-{1-[(4-chlorophenyl)carbonyl]-5-methox y-2-methylindol-3-yl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc3c(c1)OCCO3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H23ClN2O5/c1-16-21(15-26(31)29-19-7-10-24-25(13-19)35-12-11-34-24)22-14-20(33-2)8-9-23(22)30(16)27(32)17-3-5-18(28)6-4-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31) INCHIAUX=UACUHFBMYSCKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122849 SCANS=20414 51.38298 2421.0 51.495441 2335.0 53.70826 2734.0 58.732079 2302.0 60.548721 2639.0 64.609619 2189.0 111.000977 3488.0 113.823822 3562.0 150.019653 3348.0 154.990005 5184.0 157.053253 4313.0 158.060944 65695.0 254.038864 4065.0 255.045166 18842.0 269.060699 21419.0 282.032898 51030.0 296.045349 5871.0 297.055847 34317.0 310.927124 3019.0 312.07962 59863.0 351.133728 3274.0 434.104065 2925.0 489.122284 157806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122850 PEPMASS=489.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxan-6-yl)-2-{1-[(4-chlorophenyl)carbonyl]-5-methox y-2-methylindol-3-yl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1ccc3c(c1)OCCO3)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H23ClN2O5/c1-16-21(15-26(31)29-19-7-10-24-25(13-19)35-12-11-34-24)22-14-20(33-2)8-9-23(22)30(16)27(32)17-3-5-18(28)6-4-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,29,31) INCHIAUX=UACUHFBMYSCKLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122850 SCANS=20415 73.964867 3468.0 82.412956 3902.0 92.394371 3176.0 94.029541 15097.0 95.013908 2670.0 111.00058 93995.0 114.93454 3017.0 120.961777 7349.0 121.016983 7440.0 122.024673 82819.0 127.721359 2842.0 131.03775 3918.0 135.47493 3155.0 136.23085 3515.0 144.045395 21125.0 148.956696 32059.0 149.011826 24652.0 150.019409 61426.0 153.011322 28510.0 154.990463 40829.0 157.053177 96317.0 158.061066 1013812.0 172.076523 6288.0 184.039673 21973.0 185.048584 7584.0 186.055237 5145.0 204.989334 3098.0 232.076797 3576.0 246.056717 26722.0 253.029587 28322.0 254.037491 119519.0 255.045425 228951.0 260.073395 6568.0 261.079071 23240.0 264.066254 6250.0 266.037842 15753.0 267.045135 4013.0 268.053528 78872.0 269.026001 46767.0 269.060425 252762.0 270.06897 116583.0 272.048248 20444.0 278.038116 6260.0 279.046265 21843.0 280.019165 4313.0 281.024414 37519.0 282.032501 730509.0 284.049805 6874.0 284.084381 20107.0 284.931274 13614.0 288.042175 6957.0 294.033264 4885.0 294.069427 5457.0 295.040833 26139.0 295.96524 3479.0 296.04834 125650.0 297.055786 452471.0 301.051544 24731.0 312.079529 1033779.0 329.045654 39979.0 335.105194 5215.0 338.058746 17348.0 356.073364 3232.0 382.976898 4008.0 404.97644 7748.0 417.221252 3410.0 461.124084 18098.0 468.155273 3408.0 474.095886 24540.0 487.10907 12214.0 489.122192 961431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122851 PEPMASS=382.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1c(O)nc2ccccc2c1C(O)=Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H17N3O3/c27-21(15-9-3-1-4-10-15)26-20-19(22(28)24-16-11-5-2-6-12-16)17-13-7-8-14-18(17)25-23(20)29/h1-14H,(H,24,28)(H,25,29)(H,26,27) INCHIAUX=JMSFFTJBVGXKHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122851 SCANS=20416 66.389183 2467.0 71.655701 2362.0 83.3797 2584.0 92.050484 13949.0 116.050461 41852.0 120.045372 3113.0 121.02948 37738.0 121.521301 2612.0 131.037994 32370.0 132.045547 901498.0 141.045898 2740.0 142.029694 4832.0 156.033051 15202.0 157.040939 139202.0 158.024567 11598.0 158.047821 3111.0 160.039902 3426.0 169.040802 14771.0 185.035828 191115.0 192.082138 167316.0 208.176147 14440.0 217.077835 43072.0 218.060379 18386.0 219.093002 15007.0 220.076981 28606.0 232.08815 4582.0 235.08754 69761.0 236.072342 31265.0 245.072891 18267.0 260.082886 16890.0 261.067657 40538.0 263.082916 397330.0 266.449677 2898.0 282.438995 2782.0 289.061249 6369.0 290.069611 4358.0 303.224518 4093.0 338.131348 5112.0 382.120148 407935.0 384.641998 3002.0 388.279724 2708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122852 PEPMASS=406.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1c(O)nc2ccccc2c1C(O)=Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H17N3O3/c27-21(15-9-3-1-4-10-15)26-20-19(22(28)24-16-11-5-2-6-12-16)17-13-7-8-14-18(17)25-23(20)29/h1-14H,(H,24,28)(H,25,29)(H,26,27) INCHIAUX=JMSFFTJBVGXKHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122852 SCANS=20417 70.089127 2506.0 96.91391 2404.0 105.033371 36268.0 118.649483 2566.0 129.671616 2389.0 141.872009 2484.0 152.15863 2639.0 166.026443 20149.0 180.080063 21412.0 269.067322 23059.0 272.15213 2565.0 285.063782 11910.0 313.05777 425440.0 354.086975 3920.0 388.105133 10373.0 406.115631 537667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122853 PEPMASS=384.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1c(O)nc2ccccc2c1C(O)=Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H17N3O3/c27-21(15-9-3-1-4-10-15)26-20-19(22(28)24-16-11-5-2-6-12-16)17-13-7-8-14-18(17)25-23(20)29/h1-14H,(H,24,28)(H,25,29)(H,26,27) INCHIAUX=JMSFFTJBVGXKHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122853 SCANS=20418 53.039059 14435.0 104.273598 2800.0 105.033524 202823.0 118.640739 2739.0 174.376312 2700.0 180.08107 5366.0 207.417038 6171.0 207.438141 4927.0 247.085129 13508.0 285.297852 2547.0 291.075714 110369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122854 PEPMASS=765.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1c(O)nc2ccccc2c1C(O)=Nc1ccccc1)c1ccccc1 INCHI=InChI=1S/C23H17N3O3/c27-21(15-9-3-1-4-10-15)26-20-19(22(28)24-16-11-5-2-6-12-16)17-13-7-8-14-18(17)25-23(20)29/h1-14H,(H,24,28)(H,25,29)(H,26,27) INCHIAUX=JMSFFTJBVGXKHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122854 SCANS=20419 60.371891 3337.0 64.632729 3117.0 69.595123 3104.0 73.952499 4495.0 92.377762 3218.0 117.787788 3013.0 119.78231 3069.0 132.045639 51645.0 157.041351 3723.0 185.035919 12045.0 192.082092 6569.0 208.654449 14972.0 208.675308 3126.0 235.088699 5023.0 258.467194 3252.0 261.067352 3533.0 263.083038 17591.0 382.120239 57437.0 387.956451 3854.0 679.662354 3733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122855 PEPMASS=322.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)thiophene-2-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1 INCHI=InChI=1S/C14H13NO4S2/c16-14(17)13-7-12(9-20-13)21(18,19)15-6-5-10-3-1-2-4-11(10)8-15/h1-4,7,9H,5-6,8H2,(H,16,17) INCHIAUX=NADTWWWCPKHBGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122855 SCANS=20420 56.97987 18818.0 60.18383 2852.0 60.542439 2779.0 61.987942 11403.0 63.962059 73635.0 64.969856 54980.0 66.747238 2737.0 72.967484 2214.0 79.957138 9592.0 80.980339 3547.0 82.995918 560023.0 92.382179 2629.0 130.065735 4330.0 146.958084 264328.0 168.459305 2671.0 191.946426 4482.0 196.043655 9770.0 226.709686 2507.0 278.031647 374520.0 321.026062 2471.0 322.021393 150135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122856 PEPMASS=324.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)thiophene-2-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1 INCHI=InChI=1S/C14H13NO4S2/c16-14(17)13-7-12(9-20-13)21(18,19)15-6-5-10-3-1-2-4-11(10)8-15/h1-4,7,9H,5-6,8H2,(H,16,17) INCHIAUX=NADTWWWCPKHBGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122856 SCANS=20421 53.039211 3142.0 57.987598 3877.0 58.995461 5149.0 68.997421 20122.0 70.995781 3390.0 71.125359 2431.0 76.951683 23097.0 79.054443 16665.0 82.995308 56879.0 84.974449 23297.0 91.054527 3902.0 97.010681 3205.0 98.989777 14663.0 103.054352 11031.0 104.061996 55453.0 105.069901 300213.0 106.077553 3240.0 110.990044 3304.0 115.0541 26129.0 116.061836 30570.0 117.057297 81530.0 117.068176 6526.0 117.06987 6103.0 118.065033 4426.0 118.647842 3676.0 121.01059 3746.0 130.065201 53748.0 131.073059 4324.0 132.080795 2382817.0 133.088531 190041.0 141.000397 110577.0 142.97963 31818.0 144.996338 2897.0 154.991119 64583.0 156.011703 3073.0 160.990585 10035.0 167.016342 3544.0 167.478271 2895.0 171.026001 4838.0 172.033066 3905.0 185.042618 4398.0 190.946487 82088.0 193.843781 3168.0 202.998688 13510.0 231.047424 5775.0 259.996399 15446.0 260.074127 16728.0 285.987915 3082.0 295.008728 53714.0 308.546906 3522.0 324.035492 847773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122857 PEPMASS=645.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)thiophene-2-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1 INCHI=InChI=1S/C14H13NO4S2/c16-14(17)13-7-12(9-20-13)21(18,19)15-6-5-10-3-1-2-4-11(10)8-15/h1-4,7,9H,5-6,8H2,(H,16,17) INCHIAUX=NADTWWWCPKHBGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122857 SCANS=20422 56.979919 47180.0 63.34882 2991.0 63.962139 142862.0 64.969971 139159.0 79.957268 20914.0 80.980133 4045.0 82.996033 1051368.0 83.208794 3366.0 92.397774 3146.0 107.601738 3573.0 114.986076 3399.0 116.050652 4870.0 130.066132 22371.0 144.04541 18942.0 146.958054 814619.0 196.042603 28862.0 254.57753 3788.0 271.952484 3757.0 278.031525 1068121.0 322.021332 567535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122858 PEPMASS=409.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-phenylpro p-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C27H24N2O2/c1-31-21-14-12-20(13-15-21)27-26-23(22-9-5-6-10-24(22)28-26)17-18-29(27)25(30)16-11-19-7-3-2-4-8-19/h2-16,27-28H,17-18H2,1H3/b16-11+ INCHIAUX=DVTCVHHMJPHVPH-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122858 SCANS=20423 50.863159 2934.0 53.03907 13052.0 68.197952 3023.0 77.038803 5620.0 82.412407 3737.0 83.446327 3144.0 91.054283 51037.0 92.39418 3125.0 95.049103 5510.0 102.046112 3981.0 103.054161 799018.0 105.033867 4666.0 109.064583 12447.0 115.054176 24002.0 117.069649 22480.0 118.064613 3653.0 118.671944 3695.0 121.064682 156013.0 129.069931 22054.0 130.041428 3686.0 130.065186 20463.0 131.049072 1490561.0 136.075684 204110.0 136.085037 3509.0 141.860825 3087.0 142.064819 6237.0 143.073029 4565.0 144.080688 679059.0 145.064651 49858.0 154.064941 25502.0 158.002548 3073.0 168.080154 3427.0 170.05983 4207.0 171.091461 734328.0 188.070587 14440.0 204.08139 3027.0 207.104248 3695.0 217.087799 12943.0 218.096451 17926.0 219.103989 16517.0 223.110123 3542.0 230.09642 41413.0 231.104187 27444.0 231.126358 3587.0 232.075943 4911.0 234.091736 3554.0 235.098831 17044.0 236.10672 11849.0 246.091812 12757.0 246.126785 5977.0 247.098846 25216.0 250.12207 39307.0 256.111908 4036.0 259.099121 17417.0 260.105011 3647.0 262.122375 42887.0 274.121948 66150.0 279.148743 539615.0 301.132843 273294.0 395.17749 3119.0 409.190247 235449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122859 PEPMASS=431.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-phenylpro p-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C27H24N2O2/c1-31-21-14-12-20(13-15-21)27-26-23(22-9-5-6-10-24(22)28-26)17-18-29(27)25(30)16-11-19-7-3-2-4-8-19/h2-16,27-28H,17-18H2,1H3/b16-11+ INCHIAUX=DVTCVHHMJPHVPH-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122859 SCANS=20424 60.048931 2443.0 80.471207 2362.0 90.976929 22288.0 92.398483 3622.0 104.912842 2232.0 158.964264 3797.0 182.057709 112354.0 199.45546 2694.0 210.134033 4287.0 226.951279 19678.0 258.9375 2565.0 272.105225 3397.0 375.576508 2590.0 431.172394 389668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122860 PEPMASS=453.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-phenylpro p-2-en-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C27H24N2O2/c1-31-21-14-12-20(13-15-21)27-26-23(22-9-5-6-10-24(22)28-26)17-18-29(27)25(30)16-11-19-7-3-2-4-8-19/h2-16,27-28H,17-18H2,1H3/b16-11+ INCHIAUX=DVTCVHHMJPHVPH-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122860 SCANS=20425 65.550148 2480.0 66.774117 3522.0 69.982063 2405.0 70.149017 2710.0 73.987663 3072.0 75.446648 2678.0 112.985718 190439.0 122.401451 2594.0 146.061554 3291.0 154.633957 2900.0 154.994141 2853.0 158.048996 2582.0 168.991241 2623.0 172.076904 2695.0 174.877182 2878.0 180.973419 38258.0 232.076752 223818.0 233.084641 423134.0 248.107895 81746.0 248.960709 69828.0 261.104584 3900.0 266.986725 4800.0 268.721405 3391.0 275.118195 8641.0 275.877441 3032.0 286.111023 4173.0 316.94696 11053.0 316.984039 12463.0 366.980072 25480.0 373.381744 3270.0 407.176575 423290.0 432.972717 23414.0 452.978851 30193.0 454.482697 2862.0 474.178925 2519.0 636.483276 2973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122861 PEPMASS=407.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-phenylpro p-2-en-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccccc2)cc1 INCHI=InChI=1S/C27H24N2O2/c1-31-21-14-12-20(13-15-21)27-26-23(22-9-5-6-10-24(22)28-26)17-18-29(27)25(30)16-11-19-7-3-2-4-8-19/h2-16,27-28H,17-18H2,1H3/b16-11+ INCHIAUX=DVTCVHHMJPHVPH-LFIBNONCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122861 SCANS=20426 67.86573 2948.0 68.486961 3338.0 73.983047 3838.0 75.43161 3107.0 93.034508 14354.0 95.897087 3594.0 104.327171 3678.0 104.715927 3781.0 118.029297 6301.0 140.049728 4835.0 146.060928 18994.0 167.061722 47682.0 168.045547 6452.0 181.65976 2945.0 183.056595 24479.0 198.755005 3092.0 204.080673 28738.0 208.303268 17266.0 218.061432 24092.0 231.068954 87734.0 232.076828 4342731.0 233.084595 1935926.0 234.092545 6660.0 243.092224 8036.0 244.096481 17875.0 245.083603 6244.0 248.108139 1399125.0 259.087524 35527.0 260.096039 21774.0 261.103424 54888.0 275.118439 39056.0 276.124969 3320.0 285.102997 12577.0 286.111694 30357.0 299.118988 11730.0 342.981689 5598.0 385.313599 3319.0 407.176605 2230082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122862 PEPMASS=364.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dichlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C16H10Cl2N2O2S/c17-11-6-5-9(7-12(11)18)14(21)8-23-16-19-13-4-2-1-3-10(13)15(22)20-16/h1-7H,8H2,(H,19,20,22) INCHIAUX=SCVNTUZPXIMMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122862 SCANS=20427 77.274879 2576.0 84.98423 36026.0 90.033997 21822.0 92.048897 2620.0 104.274963 3318.0 112.978523 10231.0 116.498466 2366.0 117.044487 29490.0 120.04422 46997.0 120.960793 18548.0 122.999458 31808.0 124.00708 3904.0 130.028366 6176.0 132.043823 5819.0 137.047058 3701.0 138.070999 16971.0 145.039474 200459.0 147.054993 13283.0 151.614227 2845.0 158.976074 471970.0 162.000565 31798.0 162.970917 5168.0 163.051193 4318.0 167.979492 10548.0 170.315674 2475.0 172.955017 447544.0 178.019669 5176.0 183.97139 68891.0 187.049774 3001.0 191.026978 11923.0 192.035095 17168.0 200.003281 3498.0 208.968475 4515.0 212.05426 4418.0 240.046585 3275.0 253.027649 14725.0 311.003906 3883.0 312.012146 16539.0 318.985291 4846.0 346.97995 177511.0 364.990448 511502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122863 PEPMASS=362.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3,4-dichlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C16H10Cl2N2O2S/c17-11-6-5-9(7-12(11)18)14(21)8-23-16-19-13-4-2-1-3-10(13)15(22)20-16/h1-7H,8H2,(H,19,20,22) INCHIAUX=SCVNTUZPXIMMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122863 SCANS=20428 51.291309 2381.0 51.995529 2547.0 57.975079 12229.0 60.540031 2727.0 68.995407 2913.0 82.401154 3511.0 92.995201 13735.0 115.919899 3030.0 118.991837 3767.0 124.056427 16338.0 130.983002 2592.0 132.032455 10415.0 136.932144 3138.0 142.992294 17876.0 144.961212 4184.0 145.040558 482405.0 159.056122 12246.0 161.035461 120117.0 162.035782 3044.0 176.005859 4786.0 176.022125 36096.0 177.246429 2356.0 178.067673 2526.0 182.443192 2610.0 189.012192 30467.0 190.020432 549966.0 190.94899 26290.0 192.989578 10369.0 196.023148 14941.0 198.982056 4447.0 205.044891 2903.0 207.962448 4672.0 216.927353 3501.0 218.944824 13079.0 243.940475 3522.0 256.983521 3380.0 266.984955 9530.0 267.032837 4516.0 278.984528 2720.0 287.998535 11674.0 292.983551 3529.0 295.027954 4302.0 300.994019 16931.0 303.010162 14184.0 316.989685 4152.0 319.970245 10624.0 327.000153 91771.0 328.99176 3375.0 329.111115 9928.0 334.979889 19882.0 342.979675 54131.0 357.71405 2918.0 362.977051 323547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122864 PEPMASS=386.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dichlorophenyl)-2-(4-hydroxyquinazolin-2-ylthio)ethan-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc(O)c2ccccc2n1)c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C16H10Cl2N2O2S/c17-11-6-5-9(7-12(11)18)14(21)8-23-16-19-13-4-2-1-3-10(13)15(22)20-16/h1-7H,8H2,(H,19,20,22) INCHIAUX=SCVNTUZPXIMMLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122864 SCANS=20429 55.150009 2272.0 59.229759 2496.0 71.351463 2244.0 72.382233 2920.0 87.537933 2613.0 104.265007 3186.0 104.27198 2366.0 174.952881 4890.0 266.935852 3402.0 386.97229 367126.0 387.089935 9158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122865 PEPMASS=599.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peracetate Ononine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1 INCHI=InChI=1S/C30H30O13/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(43-25)42-21-10-11-24-22(12-21)26(35)23(13-38-24)19-6-8-20(36-5)9-7-19/h6-13,25,27-30H,14H2,1-5H3 INCHIAUX=BMFOZSVMUKDKPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122865 SCANS=20430 53.03912 24969.0 55.420849 3724.0 55.626362 4382.0 57.903759 4080.0 59.423931 4474.0 61.028912 4607.0 68.997513 9605.0 71.049583 5241.0 79.054642 6852.0 81.03373 416386.0 81.561768 4927.0 82.401321 5212.0 85.02874 6044.0 91.054237 5446.0 97.028397 253166.0 99.044273 22163.0 103.054497 7909.0 104.291817 5147.0 105.033432 5231.0 105.062187 4539.0 105.069962 15635.0 107.049057 221361.0 108.020477 23001.0 109.028374 1547864.0 118.041237 398114.0 121.029167 6440.0 123.044113 25041.0 127.038887 562545.0 133.028519 28318.0 133.064804 54105.0 136.015778 36931.0 137.023178 127181.0 139.038925 44939.0 141.070374 6207.0 147.044342 18399.0 149.026703 4283.0 151.037903 4493.0 152.061798 6104.0 153.069672 9592.0 154.025879 196691.0 154.039978 8902.0 156.056946 34998.0 156.070023 4995.0 157.064072 8378.0 158.072678 9892.0 163.039291 60078.0 165.069824 8278.0 167.085327 6063.0 169.049454 279394.0 169.063995 14405.0 170.072845 39319.0 171.080276 8055.0 180.057556 5757.0 181.064209 73772.0 182.071793 57480.0 184.051422 19219.0 185.096069 16616.0 195.079956 23170.0 197.059692 173486.0 198.067154 112218.0 199.075134 18280.0 200.046707 6526.0 208.437698 5148.0 209.05986 9317.0 209.485626 5276.0 209.504089 6221.0 210.066803 10478.0 211.058289 31385.0 213.090729 887787.0 225.05423 78244.0 226.062103 440262.0 226.087936 6849.0 227.068359 5171.0 237.054321 752501.0 238.06546 5287.0 239.070572 10265.0 241.085388 40568.0 251.070633 6076.0 253.049118 603251.0 254.0569 1022473.0 258.052216 9563.0 269.080414 9886326.0 284.050995 5040.0 331.104614 7967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122866 PEPMASS=621.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peracetate Ononine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1 INCHI=InChI=1S/C30H30O13/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(43-25)42-21-10-11-24-22(12-21)26(35)23(13-38-24)19-6-8-20(36-5)9-7-19/h6-13,25,27-30H,14H2,1-5H3 INCHIAUX=BMFOZSVMUKDKPN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122866 SCANS=20431 53.038872 6723.0 56.74387 4077.0 58.596409 2997.0 66.748962 3438.0 69.437943 3287.0 69.930847 3776.0 81.033707 53891.0 82.403503 4203.0 97.028381 22344.0 98.048363 3084.0 101.086746 3958.0 109.028313 138274.0 111.043907 3703.0 125.019974 3938.0 125.328941 3237.0 127.038933 41943.0 146.903519 3265.0 157.978088 3379.0 169.049103 54675.0 191.031586 13086.0 192.042358 3559.0 211.059891 19103.0 212.623459 3989.0 213.090225 6253.0 230.823257 3376.0 233.042664 31108.0 240.077194 4961.0 251.052292 161447.0 269.080292 73409.0 288.931091 3361.0 291.062256 1718456.0 293.061981 126829.0 309.073822 6510.0 332.088684 23234.0 335.092041 5369.0 353.083618 396827.0 359.091492 3760.0 377.10025 14814.0 419.110321 4880.0 561.136475 203064.0 621.157043 3050379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122867 PEPMASS=461.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Daidzin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2 INCHIAUX=KYQZWONCHDNPDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122867 SCANS=20432 51.180069 3556.0 55.98175 2849.0 65.39212 3500.0 67.583397 3047.0 79.631271 3298.0 82.391037 3185.0 91.018623 7170.0 92.370972 3462.0 118.641541 3485.0 132.021744 77558.0 133.029602 13766.0 133.893646 3110.0 135.008514 27912.0 141.472107 3044.0 153.019028 6320.0 167.050583 3700.0 180.058014 4500.0 195.045227 46314.0 196.053635 5493.0 197.060944 15139.0 208.052979 52037.0 209.060562 28554.0 209.680801 5072.0 209.700195 3481.0 210.906082 10889.0 223.016296 5761.0 223.040421 172189.0 224.048035 95152.0 225.05571 20004.0 238.899658 17030.0 251.035309 128674.0 252.043228 1108546.0 252.770432 3497.0 253.051056 2898455.0 256.912659 15621.0 295.061249 5594.0 324.898132 12336.0 392.85675 4017.0 415.10379 936115.0 469.380554 3448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122868 PEPMASS=417.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daidzin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2 INCHIAUX=KYQZWONCHDNPDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122868 SCANS=20433 55.018379 7719.0 65.039139 4541.0 68.997543 19449.0 73.939667 4178.0 81.033882 12913.0 82.383614 3731.0 91.054253 75672.0 92.361473 3218.0 105.033539 5619.0 107.04969 3554.0 118.635437 3844.0 119.048859 44973.0 120.231277 3619.0 120.491508 3671.0 121.028297 24566.0 128.061569 25263.0 129.069656 51064.0 131.048981 17859.0 131.085587 4755.0 133.028412 42391.0 134.03627 4822.0 137.023178 474540.0 141.070099 5201.0 143.085419 21641.0 145.028488 82530.0 149.022766 35041.0 152.061707 6276.0 153.069839 84597.0 157.064758 78989.0 165.069504 14697.0 167.033936 4819.0 167.04863 3498.0 169.064423 7991.0 171.080032 86263.0 181.064499 158259.0 181.081894 6572.0 182.071854 8295.0 184.052094 23239.0 185.059418 20318.0 187.039719 3333.0 197.059113 7279.0 198.067169 4630.0 199.075134 840069.0 209.056992 29332.0 210.067383 13990.0 211.075165 29589.0 213.053528 5404.0 226.062592 5206.0 227.06987 395691.0 237.054199 159914.0 255.064697 7212366.0 256.126251 5271.0 323.282684 3347.0 389.257599 3646.0 417.117096 22458.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122869 PEPMASS=439.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daidzin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2 INCHIAUX=KYQZWONCHDNPDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122869 SCANS=20434 69.565712 2394.0 69.879471 2691.0 77.149117 2720.0 84.959297 2954.0 85.425842 2658.0 89.582603 2914.0 104.271828 2613.0 118.63842 3265.0 132.708771 2826.0 190.721207 2586.0 206.928345 4642.0 208.507385 5026.0 208.528198 7987.0 244.323715 3035.0 277.046631 752419.0 330.028931 2538.0 439.099121 983364.0 457.112579 4312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122870 PEPMASS=415.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Daidzin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2 INCHIAUX=KYQZWONCHDNPDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122870 SCANS=20435 52.713379 3517.0 68.679207 3240.0 91.018944 62571.0 92.380524 4120.0 104.026581 6818.0 108.021812 34125.0 117.034027 4847.0 132.021759 585530.0 135.008926 190671.0 153.019623 75857.0 155.38147 3402.0 160.016922 4498.0 167.050293 36359.0 171.044632 7805.0 180.058212 32088.0 195.045288 445889.0 196.052963 45351.0 197.060043 5169.0 206.81694 3760.0 208.053101 306766.0 208.985031 3985.0 209.002914 7246.0 209.061005 14500.0 211.039108 13773.0 223.040237 1424779.0 224.048004 393589.0 225.056198 4645.0 239.034042 17454.0 251.035233 1017376.0 252.043076 4222484.0 253.050781 1116901.0 264.23468 3732.0 267.064606 6271.0 295.062073 45464.0 325.072418 7963.0 415.103668 3027896.0 416.111572 5669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122871 PEPMASS=255.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Epiestradiol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(O)cc4CCC3C1CCC2O INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 INCHIAUX=VOXZDWNPVJITMN-SFFUCWETSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122871 SCANS=20436 55.05489 127681.0 56.556728 75154.0 58.35257 82843.0 60.427151 77270.0 67.054893 2225438.0 69.070442 647252.0 79.054497 134132.0 81.070419 1093205.0 91.054977 153813.0 93.070389 325296.0 95.086029 2385150.0 105.070427 820774.0 107.04937 863128.0 107.086327 115321.0 109.101463 2565164.0 115.054367 366171.0 117.069977 338294.0 121.064972 327461.0 123.116943 88198.0 129.069748 77984.0 131.049194 468212.0 131.085693 1884043.0 133.06488 12034799.0 135.116745 328823.0 141.069931 757027.0 144.056885 1396964.0 145.064789 2273164.0 147.08017 791362.0 147.117157 110684.0 157.064911 310208.0 159.08046 34109440.0 161.096863 299518.0 169.076187 345877.0 173.095795 693670.0 174.519318 91873.0 185.096985 119018.0 199.112015 100339.0 213.190231 78851.0 255.174088 11508945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122872 PEPMASS=159.078 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Epiestradiol CollisionEnergy:205060 [M+2Na]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(O)cc4CCC3C1CCC2O INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 INCHIAUX=VOXZDWNPVJITMN-SFFUCWETSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122872 SCANS=20437 55.93512 365560.0 57.034309 18715.0 65.039413 9529.0 70.958397 7151.0 71.929932 18659.0 72.04496 19595.0 72.937813 94551.0 76.92852 52625.0 76.933594 32194.0 82.412949 4750.0 85.327477 4401.0 88.96888 29756.0 89.940659 34056.0 90.948196 66406.0 91.054718 330544.0 97.741524 4597.0 103.05526 5359.0 103.214897 5827.0 105.069397 4972.0 105.935158 25494.0 107.049309 33125.0 107.950844 33324.0 113.963913 19333.0 115.054497 187030.0 116.062248 99531.0 117.07003 93259.0 117.960083 32652.0 125.96122 44882.0 128.950958 143173.0 129.069931 111370.0 131.04924 219279.0 131.085632 861045.0 133.065323 9130.0 133.076706 4476.0 135.945511 85339.0 135.970169 7431.0 141.059219 7535.0 141.069839 468264.0 144.056992 1158809.0 145.064819 8448.0 146.961319 111405.0 153.956055 62537.0 157.065399 18084.0 158.072372 18104.0 159.08049 4538737.0 159.602722 4766.0 163.57251 5325.0 169.075943 206804.0 169.978027 8546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122873 PEPMASS=389.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)cc1C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28) INCHIAUX=XMHBLNZIKDYORH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122873 SCANS=20438 55.018349 3458.0 64.50489 3072.0 66.748749 3637.0 78.899101 2788.0 84.972717 3007.0 92.379227 2738.0 102.046837 3374.0 103.054131 16300.0 104.296219 4280.0 105.033546 5504.0 115.054153 483901.0 118.065117 5909.0 118.664009 3635.0 119.773727 2950.0 127.05468 3345.0 128.051117 4578.0 128.061859 137435.0 129.069733 607736.0 130.064926 75261.0 132.080734 93897.0 142.065033 11917.0 145.064301 13610.0 146.059967 15926.0 155.060181 6157.0 157.064682 1239439.0 159.091507 409543.0 160.075684 15847.0 170.05899 6141.0 185.059509 2515554.0 188.070312 22262.0 243.005676 2539.0 255.101944 3219.0 343.143616 121930.0 368.661224 3061.0 371.13678 6893.0 389.148041 58881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122874 PEPMASS=387.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)cc1C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28) INCHIAUX=XMHBLNZIKDYORH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122874 SCANS=20439 64.407547 2605.0 68.995483 3141.0 74.024529 3312.0 82.410583 3120.0 90.816994 2823.0 91.658272 2486.0 92.995728 4751.0 94.029877 15867.0 100.004059 15229.0 115.055199 21898.0 116.050613 114734.0 116.059402 5256.0 119.050201 39879.0 123.0327 3408.0 124.894814 2714.0 130.042206 3947.0 130.065552 3495.0 136.229828 2850.0 142.066025 31405.0 154.992645 3260.0 157.066025 367133.0 158.037308 5123.0 159.093231 30321.0 186.056747 2856.0 196.076172 3413.0 200.072342 25830.0 212.071869 12670.0 214.087158 52234.0 216.989166 4870.0 230.989685 2917.0 240.066727 33855.0 254.985794 11160.0 258.077301 222150.0 282.980072 4066.0 320.980042 3906.0 343.145599 43411.0 366.979889 11295.0 386.983307 24260.0 387.135406 685273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122875 PEPMASS=411.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)cc1C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28) INCHIAUX=XMHBLNZIKDYORH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122875 SCANS=20440 54.003109 2494.0 61.295959 2647.0 73.960403 2425.0 92.387619 2862.0 136.223068 3006.0 157.226212 2678.0 171.952011 3132.0 181.073486 31294.0 182.057999 4957.0 185.059662 5147.0 193.531723 2599.0 210.052902 9732.0 225.05127 2973.0 393.118774 3856.0 411.131042 1014261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122876 PEPMASS=775.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[(2-methyl-5-phenyl(3-furyl))carbonylamino]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1oc(-c2ccccc2)cc1C(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H20N2O4/c1-14-18(12-21(29-14)15-7-3-2-4-8-15)22(26)25-20(23(27)28)11-16-13-24-19-10-6-5-9-17(16)19/h2-10,12-13,20,24H,11H2,1H3,(H,25,26)(H,27,28) INCHIAUX=XMHBLNZIKDYORH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122876 SCANS=20441 67.518578 3573.0 70.10714 3167.0 71.624458 4100.0 73.971024 3838.0 89.425346 3798.0 94.029839 13985.0 96.377113 3420.0 100.003807 19113.0 115.055237 22241.0 116.050613 108364.0 118.682747 4799.0 119.050209 46424.0 121.576508 3651.0 127.362038 3348.0 130.06604 3865.0 133.173798 3603.0 136.247314 3829.0 142.066422 31124.0 148.143921 3606.0 155.050598 5178.0 157.065918 450144.0 159.093399 25561.0 170.851959 3739.0 170.896515 3881.0 200.071686 43164.0 208.047897 21024.0 212.071426 6537.0 214.087173 83309.0 226.089264 4433.0 240.066528 44296.0 246.894653 3305.0 258.077515 63034.0 303.223206 4701.0 303.256256 5196.0 387.135559 1424876.0 572.275574 4242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122877 PEPMASS=450.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]-2-methylbenzo[g]indole- 3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(OC)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO6/c1-17-24(26(29)33-14-13-30-2)22-16-23(28)20-9-4-5-10-21(20)25(22)27(17)11-12-32-19-8-6-7-18(15-19)31-3/h4-10,15-16,28H,11-14H2,1-3H3 INCHIAUX=KAYOIRVMBZICNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122877 SCANS=20442 51.538609 2806.0 53.039101 38810.0 59.049629 14045.0 65.038933 5615.0 67.054466 3969.0 72.776878 3045.0 78.046272 3641.0 79.054413 16696.0 81.034248 3917.0 91.05442 172194.0 92.025917 7453.0 93.070084 63481.0 95.049156 27525.0 103.054092 41385.0 105.069977 4922.0 107.049347 4019.0 108.056892 97837.0 109.064743 14063.0 118.041298 17575.0 119.049187 55813.0 120.057198 5522.0 121.06459 35855.0 123.044487 3632.0 123.080383 174882.0 125.059822 24874.0 133.064758 52694.0 136.051971 60149.0 137.059113 3484.0 151.075333 268171.0 167.073105 41001.0 168.080429 23360.0 180.08075 12641.0 181.064713 4792.0 183.066605 3370.0 186.251846 3281.0 194.060715 12065.0 194.097183 35839.0 195.067123 54361.0 195.10405 19861.0 196.075699 105900.0 199.063553 4673.0 204.080475 12708.0 205.090027 5884.0 206.095779 5203.0 207.067444 67308.0 208.075699 125597.0 209.082336 5331.0 210.054993 4666.0 210.091339 18578.0 211.094879 4425.0 220.076263 6041.0 221.083786 19864.0 222.054764 57478.0 222.091293 142386.0 223.062683 645354.0 223.098572 87694.0 224.070465 245853.0 235.060455 3842.0 236.070633 101535.0 237.075272 3729.0 250.08606 1006512.0 251.093964 20616.0 374.138306 2198355.0 378.286224 3543.0 450.187195 36737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122878 PEPMASS=472.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]-2-methylbenzo[g]indole- 3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(OC)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO6/c1-17-24(26(29)33-14-13-30-2)22-16-23(28)20-9-4-5-10-21(20)25(22)27(17)11-12-32-19-8-6-7-18(15-19)31-3/h4-10,15-16,28H,11-14H2,1-3H3 INCHIAUX=KAYOIRVMBZICNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122878 SCANS=20443 73.952332 2750.0 78.626518 2849.0 136.209625 2910.0 149.202271 2814.0 171.851639 2894.0 202.913437 3067.0 405.253723 3047.0 431.518555 2925.0 472.172638 2788763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122879 PEPMASS=448.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]-2-methylbenzo[g]indole- 3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(OC)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO6/c1-17-24(26(29)33-14-13-30-2)22-16-23(28)20-9-4-5-10-21(20)25(22)27(17)11-12-32-19-8-6-7-18(15-19)31-3/h4-10,15-16,28H,11-14H2,1-3H3 INCHIAUX=KAYOIRVMBZICNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122879 SCANS=20444 55.163921 2613.0 66.748657 2837.0 69.336906 2925.0 77.648102 2850.0 88.862427 2621.0 90.790154 2741.0 92.386818 3614.0 93.894333 2615.0 104.353203 2823.0 108.021812 42578.0 120.226173 2931.0 123.045326 43536.0 136.223679 3007.0 163.857666 2679.0 166.066284 25012.0 167.049561 3526.0 168.046021 5135.0 172.040359 46395.0 181.052185 3638.0 182.061432 10875.0 184.041046 6268.0 184.077164 6546.0 192.045197 32626.0 194.061249 622142.0 195.069031 200073.0 195.089554 6480.0 196.076935 22596.0 198.055984 11523.0 208.077545 11284.0 210.056625 34051.0 211.064285 6390.0 212.07193 45731.0 215.49202 3157.0 221.047455 25386.0 222.056137 93522.0 223.064224 74974.0 226.051346 14266.0 232.186951 2858.0 238.051178 191962.0 239.058853 83308.0 266.082367 66408.0 282.07605 9920.0 296.091553 6824.0 297.10083 1133307.0 324.124146 6681.0 353.581848 3271.0 433.151733 4043.0 448.177155 477216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122880 PEPMASS=494.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-1-[2-(3-methoxyphenoxy)ethyl]-2-methylbenzo[g]indole- 3-carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(OC)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27NO6/c1-17-24(26(29)33-14-13-30-2)22-16-23(28)20-9-4-5-10-21(20)25(22)27(17)11-12-32-19-8-6-7-18(15-19)31-3/h4-10,15-16,28H,11-14H2,1-3H3 INCHIAUX=KAYOIRVMBZICNK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122880 SCANS=20445 90.24913 2747.0 92.392693 2858.0 101.857681 2819.0 123.045448 3700.0 124.876282 2677.0 133.214493 2343.0 147.16716 3018.0 163.606323 2606.0 181.170898 3115.0 182.459015 2582.0 194.061356 34532.0 195.069 12341.0 222.056229 3179.0 238.051117 15446.0 239.058746 4116.0 266.082367 3654.0 297.100891 47438.0 388.326569 2460.0 448.17688 43693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122881 PEPMASS=296.904 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-2-(trichloromethyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(Cl)(Cl)Cl)oc2ccc(Cl)cc12 INCHI=InChI=1S/C10H4Cl4O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-4H INCHIAUX=NTDHYMSVCBGQJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122881 SCANS=20446 56.75927 2576.0 68.997528 122885.0 69.001549 5604.0 82.400833 3868.0 82.587227 3388.0 82.945412 7610.0 84.959831 35120.0 92.380081 3650.0 104.28746 3328.0 106.944977 77018.0 109.101433 3893.0 116.906021 48404.0 120.820801 3130.0 128.002136 31110.0 133.931488 5194.0 134.940002 26211.0 136.209641 3471.0 154.989319 591432.0 158.927872 19404.0 169.968704 17577.0 176.938583 18478.0 185.963577 4564.0 192.936829 32023.0 196.956863 3611.0 198.970947 127170.0 204.934998 6521.0 205.945114 4140.0 208.778015 9055.0 214.966812 36568.0 216.962814 36046.0 226.965668 28554.0 232.931824 460952.0 233.94072 4483.0 240.912979 7071.0 242.95993 17289.0 244.957108 37208.0 250.938126 19103.0 255.943207 5602.0 260.838928 3239.0 260.925842 7341.0 261.934723 5713093.0 268.908539 14840.0 296.903351 3310547.0 337.93161 30471.0 459.998718 3249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122882 PEPMASS=164.929 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-2-(trichloromethyl)chromen-4-one CollisionEnergy:205060 [M-H+Cl]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(Cl)(Cl)Cl)oc2ccc(Cl)cc12 INCHI=InChI=1S/C10H4Cl4O2/c11-5-1-2-8-6(3-5)7(15)4-9(16-8)10(12,13)14/h1-4H INCHIAUX=NTDHYMSVCBGQJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122882 SCANS=20447 66.168167 1888.0 82.406883 2746.0 89.340889 1924.0 92.382553 2459.0 98.91021 2251.0 108.937477 27174.0 118.119591 2190.0 123.925171 2054.0 136.932495 209150.0 164.837036 26321.0 164.927002 16702.0 185.749756 2176.0 205.40979 2315.0 220.034882 2811.0 228.026764 2107.0 254.865067 2612.0 280.081573 2078.0 350.564331 2237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122883 PEPMASS=468.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(2,5-dimethylindol-3-yl) ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 INCHI=InChI=1S/C21H23Cl2N3O3S/c1-12-5-6-19-15(9-12)14(13(2)25-19)7-8-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26(3)4/h5-6,9-11,25H,7-8H2,1-4H3,(H,24,27) INCHIAUX=NXMBDZNOCKTDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122883 SCANS=20448 52.27747 3297.0 80.049721 7313.0 84.984047 14217.0 91.054482 36151.0 99.847832 3683.0 102.034668 3608.0 105.069656 16595.0 115.054077 7726.0 116.061783 8261.0 117.069847 4880.0 120.960312 4532.0 128.061569 7759.0 129.069672 34607.0 130.06488 42257.0 130.075668 9770.0 131.073013 78991.0 131.085373 145706.0 136.183762 4228.0 136.979202 6657.0 141.98175 4245.0 142.064789 7429.0 143.085754 19397.0 144.080612 72372.0 145.088089 23502.0 145.101089 65959.0 146.096558 30046.0 153.069519 5752.0 153.981262 39917.0 154.988968 52764.0 155.072342 12067.0 155.085571 60855.0 156.080734 237034.0 156.095444 8430.0 156.987442 11616.0 157.088593 3133912.0 158.096344 69246.0 159.09993 41158.0 170.096207 86658.0 171.104294 85690.0 172.111984 9409158.0 172.95517 18523.0 174.950958 6892.0 186.114944 44109.0 188.950272 38173.0 190.947891 27296.0 199.454407 4736.0 200.962051 7212.0 208.170395 19720.0 213.981735 17149.0 236.917175 47911.0 238.914703 22580.0 246.980179 35909.0 266.07193 5920.0 279.9599 38361.0 281.956299 24631.0 283.039673 7868.0 309.077362 6805.0 323.000854 66235.0 323.093689 5466.0 331.256714 4273.0 357.031677 5539.0 359.070221 15250.0 451.063477 50351.0 468.090118 830040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122884 PEPMASS=512.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(2,5-dimethylindol-3-yl) ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 INCHI=InChI=1S/C21H23Cl2N3O3S/c1-12-5-6-19-15(9-12)14(13(2)25-19)7-8-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26(3)4/h5-6,9-11,25H,7-8H2,1-4H3,(H,24,27) INCHIAUX=NXMBDZNOCKTDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122884 SCANS=20449 66.749878 2424.0 67.408813 2335.0 73.961098 2739.0 82.407097 2577.0 92.386543 2731.0 104.295883 3041.0 124.444778 2891.0 125.029984 2850.0 178.945831 2590.0 208.92366 10348.0 213.103256 68740.0 251.965576 22567.0 295.95578 4917.0 343.444122 2752.0 466.076019 154105.0 466.151886 4989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122885 PEPMASS=490.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(2,5-dimethylindol-3-yl) ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 INCHI=InChI=1S/C21H23Cl2N3O3S/c1-12-5-6-19-15(9-12)14(13(2)25-19)7-8-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26(3)4/h5-6,9-11,25H,7-8H2,1-4H3,(H,24,27) INCHIAUX=NXMBDZNOCKTDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122885 SCANS=20450 51.207329 2691.0 53.138691 2379.0 56.965191 6875.0 60.187012 2782.0 60.673389 2781.0 67.815392 2846.0 73.944382 3281.0 74.931343 5057.0 76.928284 3259.0 82.389267 3189.0 89.979713 2843.0 101.121033 2809.0 111.289673 2885.0 136.355469 3396.0 157.088608 31888.0 158.09346 5019.0 172.111938 67558.0 173.115646 12638.0 360.384155 2711.0 489.564545 14542.0 490.072479 2192188.0 490.563568 10980.0 508.084229 16310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122886 PEPMASS=466.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(2,5-dimethylindol-3-yl) ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(C)c(CCN=C(O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1 INCHI=InChI=1S/C21H23Cl2N3O3S/c1-12-5-6-19-15(9-12)14(13(2)25-19)7-8-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26(3)4/h5-6,9-11,25H,7-8H2,1-4H3,(H,24,27) INCHIAUX=NXMBDZNOCKTDCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122886 SCANS=20451 63.96212 10612.0 64.969803 13302.0 66.747452 2751.0 69.530869 2221.0 118.663811 3074.0 144.081543 10229.0 144.961746 50537.0 168.832413 3349.0 175.946091 2623.0 207.915253 3438.0 208.923676 67057.0 208.944 4542.0 212.211899 2949.0 213.103485 303314.0 233.999481 3110.0 236.608429 3704.0 237.952377 3756.0 251.966003 347991.0 295.955841 65195.0 359.071014 4375.0 430.099762 16251.0 466.076508 205899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122887 PEPMASS=408.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2(C)Oc3ccccc3C3OCC1(COC(O)=Nc1ccccc1)C(C)C32 INCHI=InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) INCHIAUX=UONFBIWUOHBYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122887 SCANS=20452 51.023441 4481.0 53.039101 37288.0 54.228931 2977.0 55.018341 3857.0 55.054691 24985.0 57.033909 12342.0 57.070381 27383.0 59.593559 3108.0 61.028721 4616.0 65.038857 2868.0 67.054588 58882.0 69.033867 4450.0 69.07032 46830.0 71.049622 5123.0 77.039238 3827.0 79.054466 147763.0 80.374962 3080.0 81.070137 120255.0 83.049347 59097.0 83.085632 22559.0 91.054314 103806.0 92.049637 24510.0 93.069862 68694.0 94.065453 7707.0 95.049049 28835.0 95.085587 180791.0 97.064667 44381.0 97.101357 7973.0 101.059631 19870.0 103.054207 22580.0 104.275574 3833.0 105.044838 3821.0 105.069809 131335.0 107.049103 1798482.0 107.085457 236324.0 109.064758 20522.0 109.101112 139657.0 109.109573 4769.0 111.080772 5647.0 113.09623 5147.0 115.053848 5172.0 115.075546 5019.0 117.069839 31511.0 119.049179 36831.0 119.085419 103502.0 120.044273 90965.0 121.02845 4584.0 121.064697 124029.0 121.10112 118934.0 121.110573 5391.0 123.080261 68972.0 123.116661 140140.0 125.0961 20667.0 128.062225 6910.0 129.069489 13227.0 130.076431 4777.0 131.049133 258796.0 131.085342 41008.0 133.064697 159428.0 133.075867 6958.0 133.100952 50938.0 135.043381 5343.0 135.080536 20065.0 135.116745 128510.0 136.088287 5198.0 137.095779 29762.0 137.132492 128891.0 137.144379 5046.0 138.05484 92331.0 139.111145 22624.0 141.069077 4371.0 143.085938 19136.0 144.057281 5790.0 144.093002 4656.0 145.064697 236303.0 145.101028 22936.0 146.108887 3995.0 147.044266 4255.0 147.080368 104235.0 147.116562 103524.0 149.132416 19029.0 151.075409 3837.0 151.111542 17620.0 153.127258 14700.0 155.085159 10952.0 157.064911 28537.0 157.10112 4376.0 158.071884 7366.0 158.096405 7164.0 159.080383 124295.0 159.11705 37696.0 161.059891 4466.0 161.095535 24506.0 163.075211 4392.0 163.111832 13410.0 165.069839 11943.0 165.127182 101752.0 166.076782 4791.0 169.101471 14975.0 171.080429 48551.0 171.117004 3751.0 173.095963 95753.0 175.11203 4785.0 177.127014 20519.0 178.077881 5911.0 179.085312 13372.0 180.093887 4811.0 181.064758 4963.0 181.100647 4635.0 182.07254 14278.0 183.080276 37362.0 183.138199 5233.0 184.088058 5811.0 185.095612 35634.0 187.075302 6145.0 187.111099 29179.0 193.10112 14000.0 195.080063 14146.0 196.088684 26195.0 197.095901 53679.0 198.103638 14185.0 199.111496 70198.0 201.092117 4538.0 201.127243 13345.0 209.09581 17378.0 210.103546 13800.0 211.111603 71680.0 213.127106 164553.0 215.107788 10305.0 215.143036 74897.0 217.196152 3211.0 220.097183 20916.0 224.119553 8019.0 225.127045 7285.0 227.142197 25190.0 229.12204 118222.0 229.157181 23132.0 238.134766 3490.0 241.158066 25489.0 243.174042 95393.0 253.158417 390949.0 271.168793 242611.0 289.17923 154317.0 302.17511 20268.0 315.723358 3149.0 352.927429 3128.0 359.473297 3435.0 390.205444 26207.0 408.216675 70298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122888 PEPMASS=406.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2(C)Oc3ccccc3C3OCC1(COC(O)=Nc1ccccc1)C(C)C32 INCHI=InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) INCHIAUX=UONFBIWUOHBYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122888 SCANS=20453 92.370728 3101.0 93.034554 472540.0 99.208 2430.0 104.276718 2849.0 104.844383 2569.0 106.042542 2827.0 107.050507 4367.0 121.029694 1566423.0 130.939713 3116.0 239.143539 3371.0 257.154022 6385.0 287.165588 221551.0 305.176361 39289.0 331.155457 205158.0 406.20343 38654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122889 PEPMASS=452.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2(C)Oc3ccccc3C3OCC1(COC(O)=Nc1ccccc1)C(C)C32 INCHI=InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) INCHIAUX=UONFBIWUOHBYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122889 SCANS=20454 64.312378 3007.0 84.074867 2435.0 93.034866 16743.0 112.985771 119038.0 121.029572 139405.0 136.205475 2620.0 180.973114 27401.0 248.960663 54050.0 249.116562 2555.0 287.165436 22686.0 316.949036 5515.0 331.155762 14270.0 391.522308 2608.0 406.201874 46919.0 423.635193 2611.0 591.59021 2825.0 666.463928 2624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122890 PEPMASS=390.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-phenyl[(9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.0<2,7>.0<9,14>]hexadec a-2(7),3,5-trien-12-yl)methoxy]carboxamide CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC2(C)Oc3ccccc3C3OCC1(COC(O)=Nc1ccccc1)C(C)C32 INCHI=InChI=1S/C25H29NO4/c1-16-13-24(3)21-17(2)25(16,15-29-23(27)26-18-9-5-4-6-10-18)14-28-22(21)19-11-7-8-12-20(19)30-24/h4-12,16-17,21-22H,13-15H2,1-3H3,(H,26,27) INCHIAUX=UONFBIWUOHBYQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122890 SCANS=20455 53.039139 23522.0 54.8606 2798.0 55.054649 12602.0 65.039124 5694.0 67.054588 21159.0 69.070107 12103.0 71.049637 4264.0 73.942467 2546.0 79.054482 86592.0 81.070129 11985.0 83.049347 5211.0 83.085632 5264.0 88.309929 2461.0 91.054359 158166.0 91.06086 5471.0 92.049477 13104.0 93.069923 66647.0 95.049217 5176.0 95.085678 49062.0 99.982811 2655.0 103.054169 16977.0 104.269791 4433.0 105.069893 139191.0 107.049141 539463.0 107.085487 146614.0 107.092033 2641.0 107.093964 3206.0 109.101067 23843.0 115.05426 31375.0 116.062691 3573.0 117.069817 90966.0 119.049026 27560.0 119.085564 139578.0 120.044456 21152.0 121.064819 33947.0 121.101089 99819.0 123.080406 12950.0 123.116676 4029.0 128.061722 13869.0 129.069595 20822.0 130.077576 6285.0 131.049179 198733.0 131.08551 53016.0 132.056931 2836.0 132.093094 3587.0 133.064682 67295.0 133.101212 104904.0 135.105408 5704.0 135.116669 108438.0 138.05484 13388.0 141.069702 25098.0 142.07634 2938.0 143.085266 29101.0 144.093597 16022.0 145.064819 499591.0 145.100693 47410.0 146.108871 17235.0 147.08049 63849.0 147.116776 144920.0 153.070038 4704.0 154.077667 20734.0 155.085541 54918.0 157.064774 4872.0 157.101044 15262.0 159.080246 60831.0 159.116592 55777.0 165.069519 4588.0 166.077209 3703.0 167.085495 6564.0 168.093048 4311.0 169.065216 5413.0 169.101288 72514.0 171.080093 17078.0 173.09552 12219.0 178.07695 20177.0 179.085403 19153.0 181.065018 18009.0 181.100815 14191.0 182.072266 23048.0 183.079941 27676.0 183.117172 18467.0 185.095596 12412.0 192.946381 2963.0 193.101395 29604.0 195.079453 20281.0 195.117447 3912.0 196.08844 45105.0 197.096268 75512.0 198.104202 3211.0 199.110413 3759.0 206.107956 4082.0 207.116074 4077.0 207.791992 3123.0 209.096008 27655.0 209.132599 6919.0 210.103806 11722.0 211.111618 132972.0 220.124146 3985.0 223.111252 14244.0 224.118729 5243.0 225.12738 12033.0 225.163254 39787.0 229.122543 6383.0 230.585114 2987.0 235.148819 11458.0 253.158432 323278.0 271.168976 28014.0 390.206024 161637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122891 PEPMASS=426.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(2-bromo-3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC INCHI=InChI=1S/C18H20BrNO6/c1-22-12-7-6-10(8-13(12)23-2)20-18(21)11-9-14(24-3)16(25-4)17(26-5)15(11)19/h6-9H,1-5H3,(H,20,21) INCHIAUX=OHJADRFFGIZWFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122891 SCANS=20456 53.039169 22583.0 55.0182 3847.0 55.934528 3034.0 61.73497 2824.0 64.460327 3033.0 65.038857 18800.0 67.05452 7216.0 67.902206 2952.0 68.997383 4650.0 75.044228 3407.0 78.046654 24256.0 79.054497 74657.0 81.03373 41544.0 81.070267 36261.0 83.013161 3400.0 83.102226 3521.0 85.028473 5493.0 91.053993 4540.0 93.033623 12587.0 94.041107 12655.0 95.049316 64038.0 96.056801 19731.0 105.033234 14426.0 107.048882 14041.0 108.056763 28724.0 109.028236 25896.0 109.064651 60331.0 110.036407 23022.0 111.044052 4633.0 111.080223 14797.0 113.023369 6082.0 121.028183 7172.0 122.036011 48105.0 123.043823 115431.0 124.051758 53943.0 125.059608 45342.0 128.046677 21913.0 133.028336 12420.0 135.043991 7452.0 136.014969 5373.0 137.023376 19781.0 138.067337 25761.0 139.002579 25410.0 139.075287 118381.0 141.017914 21008.0 141.054993 3694.0 142.94899 7749.0 143.070145 4160.0 149.046692 4712.0 151.038895 144898.0 152.046936 141293.0 152.070114 117506.0 152.084152 3134.0 153.054794 45179.0 154.062119 15631.0 155.033524 11848.0 156.041519 46499.0 158.943604 5010.0 165.04187 18543.0 166.062241 20521.0 168.078033 50085.0 169.935532 25128.0 170.943924 27055.0 171.21489 3335.0 172.960007 5184.0 176.342392 3378.0 180.065247 35403.0 184.036743 6861.0 184.923737 11969.0 185.080566 14801.0 186.054932 14316.0 186.938522 21313.0 186.975311 4248.0 195.065063 1425667.0 198.938782 50808.0 199.946457 216074.0 201.961578 3969.0 211.54454 5760.0 214.933578 174207.0 216.949219 83548.0 228.949158 181389.0 229.957016 875594.0 231.97258 201547.0 231.999374 4184.0 232.944183 5235.0 246.996063 100343.0 257.950836 3886.0 261.946686 93482.0 272.97522 970191.0 278.628601 3231.0 347.135712 942539.0 368.017273 3627.0 372.483032 3507.0 398.068848 7635.0 411.031586 3957.0 412.047394 35565.0 421.08374 5944.0 426.053833 966038.0 444.528961 3113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122892 PEPMASS=448.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(2-bromo-3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC INCHI=InChI=1S/C18H20BrNO6/c1-22-12-7-6-10(8-13(12)23-2)20-18(21)11-9-14(24-3)16(25-4)17(26-5)15(11)19/h6-9H,1-5H3,(H,20,21) INCHIAUX=OHJADRFFGIZWFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122892 SCANS=20457 50.73534 2361.0 53.114979 2435.0 54.43713 2415.0 70.524399 2227.0 78.010078 2610.0 82.402687 2717.0 92.375603 2805.0 92.429428 2328.0 146.851212 3057.0 208.576508 12116.0 299.17807 3320.0 391.508331 2846.0 448.035858 428093.0 466.047302 13969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122893 PEPMASS=424.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)(2-bromo-3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC INCHI=InChI=1S/C18H20BrNO6/c1-22-12-7-6-10(8-13(12)23-2)20-18(21)11-9-14(24-3)16(25-4)17(26-5)15(11)19/h6-9H,1-5H3,(H,20,21) INCHIAUX=OHJADRFFGIZWFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122893 SCANS=20458 78.918648 620605.0 84.99057 2514.0 98.949203 3360.0 112.20459 2249.0 145.865646 2832.0 208.09404 2823.0 261.707001 2364.0 262.819611 2504.0 271.042938 2417.0 284.020355 3081.0 314.068726 3436.0 409.017731 23619.0 424.040283 51935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122894 PEPMASS=420.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethoxyphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO5/c1-4-30-18-11-9-17(10-12-18)26-16(2)23(25(28)31-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=GRDFTFFZGHDYAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122894 SCANS=20459 65.038986 3273.0 66.734573 2906.0 78.046478 18612.0 91.054161 38124.0 95.04892 4471.0 97.967453 3509.0 106.041199 4450.0 121.064537 3778472.0 122.067963 31663.0 136.205948 4159.0 136.218658 4040.0 141.013992 5358.0 165.984329 3013.0 200.774353 2667.0 208.486557 3333.0 208.506393 13983.0 258.958954 2848.0 262.531738 2913.0 270.724518 2903.0 300.05426 10249.0 303.185974 2958.0 318.763702 3303.0 344.127014 561974.0 420.175781 3164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122895 PEPMASS=442.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethoxyphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO5/c1-4-30-18-11-9-17(10-12-18)26-16(2)23(25(28)31-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=GRDFTFFZGHDYAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122895 SCANS=20460 64.617653 2630.0 66.7379 2634.0 79.708504 2985.0 100.352127 2378.0 121.064629 15734.0 127.034187 2377.0 144.356995 2571.0 152.678894 2690.0 320.08725 2762.0 321.09549 19983.0 442.161255 1046940.0 450.952484 3009.0 460.172363 11661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122896 PEPMASS=478.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethoxyphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO5/c1-4-30-18-11-9-17(10-12-18)26-16(2)23(25(28)31-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=GRDFTFFZGHDYAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122896 SCANS=20461 50.673321 2333.0 65.764229 2150.0 78.931976 2383.0 106.042641 11712.0 108.021698 14876.0 121.065819 185228.0 138.032074 3019.0 151.630768 2685.0 180.08194 4770.0 208.077591 14508.0 208.374039 7776.0 209.032394 2889.0 222.167679 2507.0 286.109375 12680.0 303.225403 3396.0 303.261871 2814.0 312.123749 39236.0 356.113892 57367.0 377.809052 3140.0 393.980865 3395.0 398.479431 2655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122897 PEPMASS=418.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-ethoxyphenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C25H25NO5/c1-4-30-18-11-9-17(10-12-18)26-16(2)23(25(28)31-14-13-29-3)21-15-22(27)19-7-5-6-8-20(19)24(21)26/h5-12,15,27H,4,13-14H2,1-3H3 INCHIAUX=GRDFTFFZGHDYAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122897 SCANS=20462 66.754257 3214.0 73.286247 2544.0 73.965958 3208.0 76.461647 2357.0 87.293381 2524.0 87.457153 2398.0 92.392387 3053.0 95.198753 2690.0 109.289436 2268.0 118.671944 2904.0 121.484123 2685.0 146.961258 9474.0 194.060959 50960.0 195.068527 19463.0 197.073364 2423.0 212.070129 3372.0 222.056534 13244.0 223.065063 4788.0 238.050888 23702.0 239.059448 11278.0 266.082794 5923.0 273.670502 2576.0 297.100281 232598.0 379.441559 2667.0 417.981537 5425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122898 PEPMASS=536.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)CN1CCC2(O)CCCCC2C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35) INCHIAUX=GTSHSTJFTSYFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122898 SCANS=20463 55.054508 7419.0 56.0499 165975.0 58.065479 5637.0 60.04472 4426.0 65.038773 19349.0 67.054573 369055.0 68.049744 19038.0 69.070091 5253.0 78.391151 3792.0 79.05442 69231.0 80.050003 4262.0 81.070023 96453.0 82.403442 5991.0 83.060303 9619.0 84.044327 28979.0 85.039757 132471.0 88.039497 48070.0 89.646599 4049.0 91.054237 99841.0 93.069717 20489.0 94.04113 17429.0 94.065163 5844.0 95.085167 6592.0 96.080429 4155.0 97.039436 5130.0 99.05497 8121.0 101.070778 28460.0 102.054573 8702.0 103.054169 49437.0 104.049187 28175.0 105.06971 7556.0 106.064713 5995.0 107.048531 6079.0 107.085579 44833.0 108.080406 4758.0 109.064682 65637.0 109.101067 107869.0 110.059593 17598.0 111.043587 5187.0 111.046379 6891.0 111.055077 107669.0 112.07534 6330.0 113.071114 8061.0 114.054649 8435.0 115.054047 33622.0 116.07003 14592.0 117.056908 8926.0 117.069572 23175.0 118.065033 59100.0 118.661339 5894.0 119.085403 74332.0 120.080727 6384.0 122.03627 34350.0 122.096184 10454.0 125.059753 10110.0 125.070473 5098.0 128.061615 7288.0 129.069687 73321.0 130.064972 637685.0 131.049072 129083.0 132.043884 25117.0 132.080582 319960.0 133.06369 6787.0 134.095764 16459.0 135.103821 7945.0 136.111862 82703.0 136.217926 5787.0 137.059555 1213531.0 141.068726 8735.0 142.065094 79029.0 142.076859 9425.0 143.048508 25424.0 143.072754 54282.0 143.085449 18191.0 144.045914 38281.0 144.080612 1462190.0 145.052216 13354.0 145.064499 24511.0 146.059982 5961.0 146.096603 6084.0 148.052185 15858.0 148.111282 9923.0 151.07515 44465.0 152.070999 16554.0 153.054642 8099.0 154.064896 393003.0 155.072617 44591.0 155.085251 12515.0 156.067383 15761.0 156.080658 47759.0 157.064163 105641.0 157.075714 13960.0 157.100845 20953.0 158.083878 14354.0 158.096237 200320.0 159.091461 452758.0 160.075455 1174063.0 161.059601 6864.0 163.06163 7281.0 163.075211 108569.0 164.070419 124587.0 168.08049 355249.0 169.075836 381672.0 170.059601 453424.0 171.091537 795368.0 171.11528 66787.0 172.075333 52268.0 175.075058 48450.0 177.040695 5171.0 181.07579 262288.0 182.06041 45590.0 182.083252 22982.0 183.091614 305636.0 184.061829 23377.0 184.076859 84496.0 185.070892 74082.0 185.091202 8326.0 185.108871 123096.0 187.071121 10127.0 187.086182 48737.0 189.090683 72363.0 192.064941 25320.0 193.075607 136347.0 195.09137 61670.0 197.070923 57455.0 197.106995 23668.0 198.053848 24889.0 198.101868 20878.0 199.06282 154205.0 199.086121 755427.0 199.109863 50205.0 200.118546 5331.0 202.085892 927912.0 204.102402 8271.0 207.09169 8729.0 209.071503 6147.0 209.092224 8342.0 210.102219 19566.0 211.086441 164568.0 211.108871 14815.0 212.107315 8289.0 212.142776 5145.0 213.101822 41006.0 214.086121 102082.0 216.114883 43280.0 219.113007 52489.0 224.117767 140954.0 225.101364 6951.0 226.097 5324.0 227.081055 22404.0 228.111252 31353.0 229.097382 7382.0 230.116669 32473.0 231.112091 114012.0 231.137619 105374.0 234.090988 10378.0 239.080963 1223040.0 240.136887 36673.0 241.096222 7215.0 242.104431 6419.0 242.128448 82288.0 243.113083 9297.0 243.137497 87854.0 244.106781 15720.0 244.132721 41017.0 245.127701 59821.0 248.162964 5100.0 253.096848 25360.0 256.107574 192915.0 256.13269 10775.0 257.14032 68668.0 258.122131 7257.0 258.148193 38313.0 266.116638 10580.0 270.121796 66201.0 270.147949 8073.0 271.105591 6353.0 272.163849 198500.0 276.133636 428136.0 284.138916 22334.0 288.133484 682011.0 290.173889 47662.0 302.149139 1084504.0 316.925598 4297.0 322.187866 5054.0 332.139404 5276.0 350.147949 9723.0 382.213776 54390.0 410.169586 34192.0 518.263916 1941786.0 536.274536 2169418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122899 PEPMASS=580.266 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)CN1CCC2(O)CCCCC2C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35) INCHIAUX=GTSHSTJFTSYFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122899 SCANS=20464 53.59462 2821.0 69.045174 2699.0 74.024353 14185.0 74.716248 2873.0 80.438393 2931.0 82.41568 2761.0 83.024918 66807.0 83.73336 2561.0 85.040283 11893.0 92.401718 4011.0 96.008957 11468.0 97.017418 3753.0 98.024559 4015.0 104.311287 2921.0 108.021812 37816.0 108.798012 3125.0 109.02951 3881.0 113.035698 433593.0 123.04554 22552.0 125.035744 10314.0 127.282852 2967.0 131.046249 11003.0 134.097733 5671.0 145.062119 96139.0 148.052933 5327.0 148.11261 3740.0 161.061066 16397.0 175.412933 3234.0 207.987976 16937.0 219.940598 3013.0 231.114304 6634.0 232.110138 12183.0 244.110672 73489.0 245.118195 11301.0 259.134369 43341.0 261.137207 11958.0 274.118317 4803.0 276.160034 5079.0 315.148926 2670.0 350.535248 3191.0 405.204315 23491.0 534.261536 450581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122900 PEPMASS=534.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-3-indol-3-ylpropanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)CN1CCC2(O)CCCCC2C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35) INCHIAUX=GTSHSTJFTSYFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122900 SCANS=20465 67.02977 3426.0 69.045387 26371.0 70.029427 5796.0 71.013489 3657.0 72.008858 6487.0 73.040443 19526.0 74.024452 41554.0 74.486366 3043.0 83.024918 419460.0 84.009003 13199.0 85.040497 79875.0 87.056084 15899.0 96.009071 58295.0 97.017059 41006.0 97.065964 7649.0 98.024643 30608.0 108.02169 197673.0 109.029358 18200.0 109.065529 5126.0 111.019737 5700.0 113.03566 2077522.0 114.0196 4922.0 116.050201 23774.0 121.029907 4618.0 123.045189 117322.0 123.081673 12383.0 125.0354 49984.0 131.046234 52081.0 134.097641 39122.0 135.04538 25106.0 145.061737 320406.0 147.044983 44163.0 148.052826 64089.0 148.074387 3434.0 148.113358 21848.0 149.060867 5035.0 157.062286 4950.0 161.06076 135508.0 174.069427 5145.0 186.728455 3424.0 187.076447 4124.0 217.098755 5182.0 231.114044 37390.0 232.110138 63099.0 242.09314 5532.0 243.103195 20478.0 244.110352 288436.0 245.118332 81583.0 247.134613 8064.0 249.123489 33730.0 259.133759 199904.0 260.129883 28333.0 261.137787 30509.0 262.145081 22283.0 263.141571 5813.0 268.856079 3542.0 274.119598 187622.0 276.161469 20723.0 281.150879 27006.0 286.144104 4038.0 319.689331 3537.0 360.619141 3386.0 373.176697 33561.0 405.203217 372973.0 410.210724 23240.0 502.238586 6362.0 534.261475 1141295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122901 PEPMASS=558.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3- yl]acetylamino}-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)CN1CCC2(O)CCCCC2C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35) INCHIAUX=GTSHSTJFTSYFBU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122901 SCANS=20466 52.683491 2531.0 58.74231 2548.0 58.920582 2802.0 64.381378 3120.0 75.08403 2740.0 82.40538 2783.0 129.631592 2609.0 177.263626 2660.0 183.62001 2648.0 196.916931 2863.0 208.59317 6700.0 551.161743 3657.0 558.256348 931420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122902 PEPMASS=508.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C25H19ClFN3O3/c26-20-12-17(10-11-21(20)27)29-23(31)15-30-22-9-5-4-8-18(22)19(13-24(30)32)25(33)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,33)(H,29,31) INCHIAUX=CAEYYTFWYQEHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122902 SCANS=20467 53.117901 2710.0 55.774658 2724.0 60.329578 2289.0 61.987999 28691.0 65.416382 2834.0 98.588692 2345.0 104.286049 3433.0 116.050522 12954.0 128.050522 26778.0 130.065903 26934.0 134.001068 2460.0 144.002045 23104.0 144.045486 48480.0 158.048065 9362.0 158.060989 41774.0 158.167999 2829.0 169.076508 4085.0 172.040695 3513.0 176.07164 2558.0 184.040161 17306.0 200.166428 2729.0 202.050781 2726.0 231.091568 3011.0 245.108231 3938.0 247.12323 16639.0 261.102936 10286.0 277.098541 15439.0 317.093781 3757.0 323.103943 10891.0 329.050079 14553.0 462.102814 247899.0 515.165466 3225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122903 PEPMASS=462.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C25H19ClFN3O3/c26-20-12-17(10-11-21(20)27)29-23(31)15-30-22-9-5-4-8-18(22)19(13-24(30)32)25(33)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,33)(H,29,31) INCHIAUX=CAEYYTFWYQEHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122903 SCANS=20468 76.376343 3117.0 86.50145 3141.0 92.050262 19750.0 92.384857 4026.0 92.549187 3504.0 102.035088 3794.0 104.050346 6195.0 104.293167 2950.0 112.013008 3438.0 115.055367 32790.0 116.050552 168793.0 118.029648 4808.0 118.067093 3031.0 128.050522 328192.0 130.066132 278713.0 130.074753 3934.0 132.045029 17469.0 142.029663 5796.0 142.065857 41225.0 143.061432 29328.0 144.002136 204954.0 144.04538 541888.0 144.081589 13055.0 145.077835 4811.0 146.025177 4162.0 146.060928 17084.0 147.044983 11503.0 148.07666 5124.0 155.037643 3832.0 156.045883 50358.0 156.069366 14303.0 157.053375 5347.0 157.978073 3375.0 158.048172 89055.0 158.061035 395840.0 160.040741 24257.0 167.061569 22126.0 169.077148 35556.0 169.981949 5316.0 172.0401 71054.0 174.056381 20311.0 176.071671 41559.0 182.048828 13309.0 184.040253 165892.0 186.05687 5208.0 202.050873 50311.0 231.092377 45248.0 232.100357 15479.0 243.093369 18621.0 245.108597 26143.0 247.124146 313250.0 249.103226 7022.0 261.103668 66189.0 263.11972 26956.0 277.098175 121263.0 277.130432 4542.0 291.113617 109218.0 293.096252 6617.0 317.093231 107246.0 323.103607 258222.0 329.049957 529959.0 419.094635 7515.0 442.090881 4174.0 462.102783 1233619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122904 PEPMASS=464.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C25H19ClFN3O3/c26-20-12-17(10-11-21(20)27)29-23(31)15-30-22-9-5-4-8-18(22)19(13-24(30)32)25(33)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,33)(H,29,31) INCHIAUX=CAEYYTFWYQEHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122904 SCANS=20469 52.964039 2949.0 65.038918 61207.0 76.768951 2901.0 82.0289 39925.0 91.054283 3536967.0 92.367447 3748.0 101.409866 2895.0 104.269623 3219.0 113.806511 3010.0 125.192337 3410.0 128.049347 40239.0 130.064957 19289.0 146.059952 19383.0 156.043762 11905.0 158.060013 4767.0 172.68399 3552.0 180.080383 128308.0 192.080383 13606.0 199.049683 21433.0 204.080521 50024.0 205.088821 6767.0 206.059433 25749.0 206.095291 4278.0 216.080597 13588.0 217.088135 95626.0 218.095993 466874.0 220.112244 6847.0 232.075699 51718.0 233.106689 100197.0 235.086349 19988.0 261.101807 53799.0 277.573334 3978.0 279.110779 23435.0 291.111786 261738.0 319.106873 1985071.0 332.138794 39667.0 405.455414 3285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122905 PEPMASS=486.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C25H19ClFN3O3/c26-20-12-17(10-11-21(20)27)29-23(31)15-30-22-9-5-4-8-18(22)19(13-24(30)32)25(33)28-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,33)(H,29,31) INCHIAUX=CAEYYTFWYQEHTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122905 SCANS=20470 51.16396 2315.0 53.978561 2924.0 65.931953 2450.0 66.061409 2561.0 69.89296 2596.0 77.197113 2646.0 82.385429 3181.0 85.807083 2507.0 91.054176 49958.0 92.627533 2768.0 104.269829 3584.0 116.397537 2467.0 185.372452 3089.0 299.900482 2891.0 319.107208 3462.0 486.097931 781405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122906 PEPMASS=538.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C30H34ClNO6/c1-7-16(2)38-30(34)26-17(3)32-22-12-19(18-8-10-21(31)11-9-18)13-23(33)28(22)27(26)20-14-24(35-4)29(37-6)25(15-20)36-5/h8-11,14-16,19,27,32H,7,12-13H2,1-6H3 INCHIAUX=IUOPGSNWOXYEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122906 SCANS=20471 60.542782 2752.0 61.988071 26272.0 65.003052 5686.0 67.018623 3343.0 77.690376 2745.0 81.034462 10907.0 82.408371 2715.0 93.034447 5562.0 104.293457 3108.0 108.233627 2638.0 109.029503 11734.0 112.985336 4095.0 118.664253 3457.0 120.992973 14605.0 123.009216 4391.0 125.024628 4302.0 125.995697 5276.0 129.975632 13749.0 137.024506 76408.0 137.995682 6613.0 141.018951 3527.0 149.048111 11004.0 150.075607 2928.0 153.019424 37870.0 153.055649 3739.0 153.990936 3603.0 155.034882 16115.0 158.060822 31033.0 167.805771 2631.0 168.043381 2910.0 170.636826 3402.0 181.038055 5991.0 206.118439 5920.0 254.03801 24879.0 258.114288 20175.0 268.05426 25124.0 270.069122 85071.0 326.101135 3059.0 334.065094 5776.0 335.072144 3505.0 336.078888 4961.0 341.125366 5978.0 344.443817 2684.0 346.067474 3709.0 347.070831 3315.0 364.0755 16353.0 370.121735 17090.0 375.066376 3993.0 376.074982 5528.0 391.064728 22950.0 392.06958 72092.0 406.082062 6268.0 407.093628 23686.0 523.179932 5755.0 538.200623 654686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122907 PEPMASS=540.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C30H34ClNO6/c1-7-16(2)38-30(34)26-17(3)32-22-12-19(18-8-10-21(31)11-9-18)13-23(33)28(22)27(26)20-14-24(35-4)29(37-6)25(15-20)36-5/h8-11,14-16,19,27,32H,7,12-13H2,1-6H3 INCHIAUX=IUOPGSNWOXYEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122907 SCANS=20472 53.039082 5052.0 56.70689 3798.0 64.977524 3425.0 83.656639 3579.0 94.065163 19970.0 97.908569 3245.0 104.285522 3147.0 106.064972 4733.0 117.056953 5615.0 118.652702 3916.0 122.059898 130520.0 125.015297 4620.0 132.044098 8422.0 132.080551 21012.0 134.059677 4910.0 150.054855 795188.0 152.070862 3673.0 158.060349 25739.0 160.038849 50880.0 160.075348 8270.0 165.010406 5702.0 176.070496 51253.0 178.049728 2084386.0 186.055389 24859.0 191.057617 5816.0 195.064957 6569.0 204.043839 5201.0 204.065399 152516.0 207.670715 5907.0 207.693909 8075.0 215.025879 8464.0 222.075211 6102.0 242.076263 3869.0 250.530945 3546.0 270.067932 42656.0 272.081421 28171.0 274.063507 7335.0 281.034607 4052.0 285.090851 32704.0 288.078979 4783.0 298.062958 64781.0 305.500458 3944.0 314.053955 3423.0 316.072968 2686608.0 349.173553 4112.0 372.135437 1528009.0 376.07309 7335.0 390.088776 7503.0 408.101074 14163.0 422.113556 6180.0 436.094879 24892.0 453.511749 3754.0 466.141327 142679.0 484.131012 5369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122908 PEPMASS=562.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C30H34ClNO6/c1-7-16(2)38-30(34)26-17(3)32-22-12-19(18-8-10-21(31)11-9-18)13-23(33)28(22)27(26)20-14-24(35-4)29(37-6)25(15-20)36-5/h8-11,14-16,19,27,32H,7,12-13H2,1-6H3 INCHIAUX=IUOPGSNWOXYEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122908 SCANS=20473 55.15704 2886.0 57.32478 3547.0 68.614807 3019.0 73.950493 4187.0 80.872299 2772.0 82.395683 4190.0 92.374893 3325.0 99.543152 2841.0 103.132957 3073.0 104.282288 3175.0 118.650703 2840.0 136.206635 2823.0 166.134598 2871.0 242.161209 2993.0 294.065002 25808.0 312.075714 6057.0 338.054535 74325.0 506.133301 191899.0 547.167969 12379.0 562.196228 2061159.0 580.205933 3450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122909 PEPMASS=584.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)OC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C30H34ClNO6/c1-7-16(2)38-30(34)26-17(3)32-22-12-19(18-8-10-21(31)11-9-18)13-23(33)28(22)27(26)20-14-24(35-4)29(37-6)25(15-20)36-5/h8-11,14-16,19,27,32H,7,12-13H2,1-6H3 INCHIAUX=IUOPGSNWOXYEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122909 SCANS=20474 76.818413 2809.0 79.788231 2472.0 92.386162 2628.0 130.583481 2529.0 146.9608 2562.0 147.54599 2579.0 174.955597 3752.0 191.006409 2968.0 233.45903 3005.0 266.995728 2719.0 272.953552 2598.0 454.807159 2917.0 538.202148 17521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122910 PEPMASS=484.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1C INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-21(14-19(18)2)29-25(31)17-30-24-11-7-6-10-22(24)23(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VLOAYTBAJBKXQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122910 SCANS=20475 55.155918 3124.0 66.626541 2423.0 73.947899 2918.0 82.102348 2811.0 92.050522 3837.0 115.055183 14476.0 116.050369 31409.0 120.081833 80931.0 128.050705 49091.0 130.066193 50469.0 132.045212 13017.0 142.066208 4568.0 143.061371 4113.0 144.045456 649041.0 146.024612 3667.0 146.06073 4807.0 156.045242 3839.0 158.04837 30025.0 158.061295 92214.0 160.040009 20048.0 160.076843 6624.0 169.077194 3752.0 172.040649 11411.0 176.071701 16189.0 184.040482 63726.0 202.050873 13431.0 208.386749 13946.0 231.093643 5753.0 245.107635 4098.0 247.12355 53725.0 261.104095 22603.0 277.097992 18687.0 291.114807 14467.0 303.254761 3918.0 305.129852 78853.0 310.433746 3019.0 317.093933 11780.0 323.103943 67920.0 337.120087 3465.0 383.380768 3224.0 438.182343 791384.0 446.110962 16183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122911 PEPMASS=438.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1C INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-21(14-19(18)2)29-25(31)17-30-24-11-7-6-10-22(24)23(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VLOAYTBAJBKXQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122911 SCANS=20476 66.745934 3428.0 82.398071 3351.0 83.621857 3098.0 92.050377 16764.0 92.372887 3381.0 101.252327 3788.0 102.034866 16550.0 104.050453 5773.0 115.055237 87390.0 115.064232 4811.0 116.050568 163914.0 118.029846 14336.0 118.066132 4300.0 118.651657 3724.0 120.081818 392934.0 128.050537 267207.0 130.066238 245385.0 131.037674 6049.0 132.045334 54538.0 142.029434 7224.0 142.066559 31513.0 143.06192 24802.0 144.045471 3589827.0 145.053635 7802.0 145.076385 5290.0 146.024673 35065.0 146.060959 35632.0 147.045105 13093.0 148.076843 4608.0 152.071838 6231.0 156.04541 42794.0 156.068893 14148.0 157.053238 4769.0 158.048187 77988.0 158.061111 352840.0 159.032379 19046.0 160.040314 124069.0 160.076874 81508.0 164.071381 4178.0 167.06102 15452.0 169.077621 25588.0 172.040329 72258.0 174.055725 16039.0 176.071548 42610.0 177.04332 3792.0 182.049911 4812.0 184.040298 316606.0 186.055511 7131.0 199.051117 4144.0 200.03595 5002.0 200.057404 3831.0 202.050323 42765.0 206.097382 3702.0 208.567795 13531.0 220.633118 3617.0 228.031082 5192.0 231.092087 40312.0 232.100601 13711.0 243.092484 7007.0 245.108994 31163.0 247.123978 534958.0 249.103088 20278.0 261.103729 68368.0 263.118286 44027.0 276.093475 4029.0 277.098083 97407.0 279.113251 6038.0 281.131805 5352.0 291.11377 163228.0 293.093719 29654.0 303.112091 6105.0 305.129517 908527.0 317.093109 98216.0 319.108704 28141.0 323.103638 589659.0 335.10376 5968.0 336.118896 3673.0 337.120453 32440.0 349.120483 13654.0 395.175201 6267.0 438.182159 1423691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122912 PEPMASS=462.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1C INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-21(14-19(18)2)29-25(31)17-30-24-11-7-6-10-22(24)23(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VLOAYTBAJBKXQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122912 SCANS=20477 56.965149 10858.0 58.223881 2921.0 60.53809 3065.0 62.75259 2822.0 65.038818 3160.0 68.163307 2555.0 91.047653 4201.0 91.054253 129629.0 92.057678 3482.0 92.378883 3262.0 97.875938 2987.0 124.623329 2789.0 140.026001 46448.0 158.059311 3305.0 172.039001 23702.0 208.699127 5631.0 208.720428 5289.0 220.027283 4082.0 234.043488 13295.0 261.484161 2915.0 281.97876 2861.0 303.203369 3567.0 305.100098 3976.0 329.564423 3842.0 335.100647 6134.0 341.088593 3270.0 400.153992 2763.0 444.168243 36603.0 444.276978 2964.0 462.178131 3018226.0 464.759308 3224.0 471.140411 34420.0 471.641846 5952.0 482.649353 21108.0 483.14682 11534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122913 PEPMASS=440.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1C INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-21(14-19(18)2)29-25(31)17-30-24-11-7-6-10-22(24)23(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=VLOAYTBAJBKXQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122913 SCANS=20478 51.625671 2845.0 55.37936 2946.0 56.464859 2545.0 58.011131 2625.0 65.039017 16834.0 67.278214 2257.0 74.591431 2606.0 82.028847 12516.0 82.462967 3025.0 91.054283 1062683.0 92.376038 3113.0 100.84211 3063.0 109.773819 2667.0 113.638748 2575.0 122.317223 3071.0 125.91317 3190.0 128.049606 4448.0 130.064758 5820.0 139.403915 2990.0 156.044434 3640.0 180.080444 51268.0 186.054306 3353.0 188.029968 2446.0 192.080841 3709.0 193.968475 2869.0 199.050079 4737.0 204.079926 14516.0 206.058746 11744.0 207.068436 2758.0 209.765381 2876.0 216.080795 3318.0 217.08783 30931.0 218.095871 149454.0 228.323013 3009.0 232.074722 14400.0 233.107819 26369.0 261.101746 16485.0 273.69931 2651.0 279.110779 9939.0 291.112213 70406.0 303.185913 5987.0 303.222382 9478.0 319.106873 663247.0 332.138489 10527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122914 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122914 SCANS=20479 61.208611 69249.0 65.102722 73515.0 78.046967 125677.0 79.054573 95700.0 80.262894 66678.0 89.039093 4679070.0 89.045273 170713.0 91.054604 500343.0 92.361137 99316.0 93.034103 114385.0 93.069908 98362.0 103.054657 320584.0 104.261162 81975.0 104.268257 68256.0 106.041977 535120.0 107.0494 98073.0 117.033707 12240719.0 121.064919 284926.0 125.059952 82432.0 134.036209 1714106.0 135.044006 1573477.0 136.182678 99368.0 145.02832 16617535.0 149.059631 5263164.0 149.070221 121770.0 162.031174 585023.0 163.038788 1658690.0 177.054489 22594506.0 190.760086 75266.0 195.064697 454956.0 200.04364 105503.0 206.231598 83190.0 211.732407 78060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122915 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122915 SCANS=20480 50.45929 53542.0 50.461819 72104.0 53.03936 112622.0 63.023651 74564.0 78.046852 515074.0 78.212143 57579.0 78.860489 47246.0 89.039047 8827260.0 91.054581 514604.0 93.070587 82273.0 95.049881 56913.0 103.054604 328129.0 104.269653 74118.0 105.033386 79689.0 106.041702 815746.0 117.033684 15383337.0 121.064629 108357.0 124.051949 83229.0 127.29483 67840.0 134.036148 2243016.0 135.044052 1087010.0 145.028336 17956260.0 147.043304 68839.0 149.059647 4921486.0 162.031006 382826.0 163.038849 820430.0 177.054459 8507056.0 186.054962 64867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122916 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122916 SCANS=20481 57.652802 59200.0 58.771622 64028.0 82.396004 59628.0 84.609177 60756.0 89.039413 87699.0 90.57338 55422.0 93.034363 95525.0 106.042397 251129.0 111.008781 60463.0 117.034897 110863.0 121.029243 444567.0 121.547157 69085.0 133.029434 965718.0 134.03743 18475438.0 137.024475 2638065.0 139.040344 776020.0 149.060776 3363025.0 150.032455 452495.0 165.020889 63977.0 178.027344 8454358.0 193.050888 4763927.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122917 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122917 SCANS=20482 53.03904 6733.0 55.934872 43583.0 56.965271 16129.0 58.07172 2630.0 63.023651 11240.0 67.291611 2516.0 72.937462 6576.0 73.948631 3036.0 77.038803 3587.0 78.046516 33484.0 79.054443 10691.0 81.212791 2605.0 88.968361 4515.0 89.038727 750178.0 89.484154 2753.0 89.939812 2613.0 90.947662 11382.0 91.054337 69434.0 92.371788 3589.0 93.069801 12385.0 95.049263 5816.0 103.054207 38262.0 105.033119 11062.0 105.934517 5459.0 106.041344 59669.0 107.049217 3875.0 107.950073 5949.0 117.033447 1790216.0 118.039948 4116.0 119.048912 11350.0 121.064941 22066.0 123.945267 4380.0 124.051773 27822.0 125.961243 5698.0 128.950623 33319.0 131.002228 4657.0 131.048767 3034.0 134.036133 212768.0 135.04393 209759.0 135.053772 4541.0 135.944839 16805.0 145.028381 2237713.0 146.961258 33071.0 147.043808 4881.0 149.012115 10846.0 149.059631 712992.0 153.955734 18968.0 157.477493 2950.0 158.059906 15227.0 158.961212 4239.0 162.030914 51039.0 163.038803 110120.0 167.022781 4079.0 177.054459 935556.0 186.05452 41361.0 212.125351 3652.0 304.317566 2714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122918 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122918 SCANS=20483 53.002609 2608.0 53.039028 7000.0 55.93478 37610.0 56.965172 13199.0 63.023651 16341.0 69.608147 2614.0 70.958237 3141.0 72.937553 6335.0 74.160583 2597.0 77.038429 2655.0 78.046669 30740.0 79.05455 14499.0 84.959244 3161.0 88.968643 10523.0 89.038643 811044.0 90.947533 6146.0 91.05426 74898.0 93.069893 13317.0 95.04882 11264.0 103.054077 44135.0 105.033813 3282.0 106.041168 59773.0 107.048866 5400.0 107.94986 3577.0 108.957916 3221.0 117.033363 1931552.0 117.93412 3693.0 119.048973 15491.0 121.064392 17976.0 124.05162 32846.0 125.960518 6309.0 128.950607 35636.0 129.045517 2807.0 131.048645 3258.0 134.036057 244024.0 135.043793 224960.0 135.944839 19479.0 145.028229 2521425.0 146.961075 28109.0 147.043854 4612.0 149.011749 13933.0 149.059479 770855.0 153.936218 3383.0 153.955826 15672.0 158.059509 14585.0 158.960678 5056.0 162.030762 63101.0 163.038681 127642.0 167.021973 3250.0 177.054306 1047028.0 186.054764 44146.0 226.196091 2919.0 288.896606 3063.0 292.695831 2847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122919 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122919 SCANS=20484 51.02364 2535.0 53.039169 10769.0 53.281582 2259.0 55.01881 2573.0 55.934959 43521.0 56.96526 27481.0 61.011269 2915.0 63.023628 15960.0 63.99839 2316.0 70.942703 2771.0 71.929604 2911.0 72.937553 12582.0 74.509804 2579.0 77.039337 4102.0 78.046753 49943.0 79.021744 4073.0 79.054657 12142.0 82.182808 2628.0 84.960022 3407.0 86.003853 9690.0 87.002213 2739.0 88.952728 3156.0 89.038841 962578.0 90.948112 11752.0 91.054413 64517.0 93.069939 10780.0 95.049622 5664.0 98.975677 13360.0 103.054123 38956.0 105.033752 12907.0 106.041382 70548.0 107.000237 5273.0 107.049004 4300.0 107.950073 3765.0 107.998177 4672.0 108.493683 11149.0 109.492043 4335.0 113.026894 2655.0 116.005562 11668.0 117.033623 1490801.0 119.049393 10166.0 121.064827 13117.0 124.05175 26916.0 125.961433 4523.0 128.951096 26538.0 134.036346 229313.0 134.979263 5056.0 135.044144 144385.0 135.055908 5392.0 135.945511 13250.0 145.028595 1583811.0 146.961456 23824.0 147.044495 3261.0 148.955978 3452.0 149.05983 486864.0 152.98999 5227.0 153.95639 10719.0 158.061127 15625.0 162.031204 40544.0 163.038971 71710.0 177.054764 728762.0 179.617294 3055.0 186.054764 49093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122920 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122920 SCANS=20485 50.935741 2105.0 64.335777 2198.0 77.300758 2360.0 77.336403 2335.0 86.092659 2306.0 89.039597 11905.0 90.933289 3350.0 92.388603 2330.0 93.034721 5437.0 106.042259 23781.0 109.029793 3111.0 111.008476 2694.0 111.64846 2232.0 117.034668 19582.0 121.029541 22533.0 123.240677 2238.0 129.722809 2710.0 133.029465 74627.0 134.037354 1113166.0 136.227386 2072.0 137.024323 159990.0 139.040024 55078.0 149.024994 3092.0 149.060699 160089.0 150.032333 20548.0 178.027084 456625.0 193.050491 253411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122921 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122921 SCANS=20486 74.023979 2344.0 75.679649 2229.0 89.039513 9849.0 90.933678 3205.0 93.034607 4245.0 106.042191 23502.0 111.008698 4152.0 117.034729 13441.0 121.029442 21927.0 133.029495 78494.0 134.037323 1191989.0 137.024338 172333.0 139.040115 51708.0 149.023895 4066.0 149.060623 180373.0 150.032288 23901.0 167.956497 2337.0 178.027069 479379.0 193.0504 303090.0 209.934784 4129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122922 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122922 SCANS=20487 79.95739 2533.0 89.039467 16018.0 90.933678 10779.0 93.034576 9157.0 106.042717 24678.0 109.029373 3169.0 111.008926 4032.0 117.034767 16760.0 118.392151 2351.0 118.656807 2796.0 121.029488 20527.0 133.029694 68848.0 134.037506 1167507.0 137.02449 166772.0 139.040237 56307.0 144.221344 2733.0 149.024139 3566.0 149.060852 165749.0 150.032028 25005.0 165.019684 3657.0 178.027252 450173.0 193.050644 293518.0 211.042282 3891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122923 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122923 SCANS=20488 59.729359 3056.0 61.011189 11499.0 62.01543 3245.0 62.647339 2667.0 63.023609 14305.0 65.039124 14114.0 65.75383 2570.0 66.727562 3401.0 68.997612 3246.0 78.046562 28099.0 79.021477 6414.0 79.054398 21551.0 89.038834 711115.0 91.054367 72524.0 93.033707 14531.0 93.070152 12834.0 95.049232 6013.0 97.007919 6378.0 103.054161 40669.0 104.261078 3421.0 105.032944 3145.0 106.041519 63118.0 106.991959 6233.0 107.049362 18352.0 111.044098 20165.0 117.033623 1674245.0 119.049156 16537.0 121.064888 42555.0 124.051979 17561.0 125.002617 12289.0 125.059807 18363.0 134.036407 252529.0 135.044128 253534.0 138.06575 3159.0 139.001022 14212.0 141.016129 14468.0 145.02861 2267649.0 147.044678 6434.0 149.059875 807785.0 153.054825 13209.0 157.010925 60553.0 158.06044 20258.0 162.031174 76680.0 163.039017 251865.0 166.995499 29555.0 177.054794 2922140.0 185.005875 58524.0 186.055405 47374.0 194.990234 30796.0 195.065277 46800.0 213.001953 6325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122924 PEPMASS=193.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122924 SCANS=20489 66.903778 10763.0 82.255379 8648.0 82.409393 13654.0 89.039803 11940.0 90.933823 12793.0 93.034576 16636.0 96.499001 9660.0 106.042603 44024.0 109.029022 9285.0 111.008339 11031.0 117.03495 18523.0 119.179718 9754.0 121.02951 55362.0 133.029724 171836.0 134.037521 2670507.0 137.024597 410361.0 139.040222 145313.0 149.025024 13523.0 149.060928 469692.0 149.074219 19310.0 150.032394 49774.0 157.992737 13661.0 178.027313 1220698.0 191.263382 9442.0 193.050766 840444.0 211.940704 8992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122925 PEPMASS=195.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122925 SCANS=20490 53.03928 6934.0 78.0466 10696.0 79.054398 12788.0 89.038727 516032.0 89.059883 8290.0 91.054482 58842.0 93.033623 12788.0 93.069893 8012.0 95.04937 6616.0 103.0541 36854.0 106.041397 50456.0 107.049149 10740.0 111.04393 10216.0 117.033493 1167419.0 119.048737 5876.0 121.064873 28655.0 124.052017 7955.0 134.036194 183184.0 135.044022 128206.0 136.230896 6253.0 138.066437 40264.0 143.615952 5588.0 145.028458 1499653.0 149.059738 559658.0 158.060272 55906.0 162.031754 45755.0 162.703049 6880.0 163.038925 156134.0 177.054642 2133360.0 177.288147 5511.0 186.05484 149511.0 195.064438 38418.0 195.087341 40366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122926 PEPMASS=177.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ferulic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)ccc1O INCHI=InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122926 SCANS=20491 53.039108 24735.0 55.93494 40821.0 63.023449 25801.0 70.958847 6208.0 72.937477 10357.0 76.981056 6086.0 78.046806 64148.0 79.054443 8157.0 82.40493 8278.0 89.03878 1100845.0 91.054382 70575.0 98.984016 7677.0 103.054123 41852.0 106.041283 92672.0 115.135231 5320.0 117.033539 1725197.0 121.065018 22741.0 123.37027 6217.0 123.468689 6973.0 124.051941 23492.0 128.950989 35086.0 134.03624 273232.0 135.044037 140558.0 135.945206 10798.0 145.028503 1615846.0 146.961304 9098.0 149.059814 564270.0 154.260117 5680.0 158.060089 93941.0 162.031036 62072.0 163.039169 99227.0 177.054642 810948.0 186.055069 204014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122927 PEPMASS=374.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Br)cc1 INCHI=InChI=1S/C16H11BrN2O4/c17-9-3-1-8(2-4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=YFNPRWZVZFBBMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122927 SCANS=20492 53.002628 2895.0 55.01828 70942.0 67.018158 55353.0 68.99733 13700.0 69.033699 3438.0 71.012894 2722.0 82.395203 2772.0 83.012947 28414.0 85.028503 4289.0 89.839546 2787.0 90.033783 4463.0 93.27494 2683.0 93.961273 2949.0 94.028397 3512.0 95.012756 37757.0 101.023323 15530.0 102.046448 3412.0 104.279503 3690.0 115.041161 3166.0 118.041222 11576.0 127.04174 18536.0 128.061996 32837.0 129.069412 21391.0 131.048767 3485.0 134.03569 5760.0 140.049744 9852.0 140.061844 12267.0 141.057129 16112.0 141.069809 4360.0 151.04126 6592.0 152.037186 4199.0 152.062088 31436.0 153.057053 47244.0 154.064926 6197.0 155.03653 24595.0 155.06044 3007.0 155.07338 3386.0 156.056793 18277.0 157.064636 11943.0 165.057465 6105.0 166.051727 4145.0 166.064957 23199.0 167.036331 5054.0 167.072433 73869.0 168.055969 10225.0 168.069214 59858.0 168.964539 33390.0 169.051834 13555.0 169.065475 11023.0 170.060333 3041.0 171.044312 3195.0 171.691818 3344.0 174.018341 11242.0 175.039261 2903.0 176.048187 2882.0 177.0569 71864.0 178.064896 38432.0 179.073074 34984.0 180.043671 6113.0 180.964432 11109.0 181.051468 29067.0 181.076782 3495.0 182.943542 77549.0 183.068329 4934.0 184.051041 42458.0 185.05986 4451.0 192.067352 16636.0 192.964508 6022.0 193.052063 19304.0 193.074951 6176.0 194.043091 3872.0 194.059875 22743.0 194.081253 7483.0 195.031342 5685.0 195.06871 47886.0 196.0401 2945.0 196.063248 21440.0 196.959137 6639.0 202.061096 3010.0 204.067825 5528.0 205.052505 21591.0 205.07283 3247.0 205.959457 40675.0 206.059769 28800.0 207.067444 14220.0 208.959366 32643.0 209.047058 88868.0 209.070129 3764.0 210.041046 5600.0 211.064255 4643.0 213.054214 18973.0 216.964828 3550.0 217.959518 220572.0 218.98085 25782.0 220.065002 4117.0 221.070816 24002.0 222.054764 71299.0 222.077957 6798.0 223.062332 38170.0 223.969681 4929.0 227.057831 3202.0 230.056473 24366.0 231.976395 5449.0 232.063217 4215.0 233.046722 5944.0 233.953613 28619.0 233.991699 4458.0 234.055038 5907.0 234.973785 10815.0 235.062454 14045.0 237.041794 3363.0 243.975052 6621.0 245.952835 44193.0 247.970093 15596.0 249.065689 5452.0 250.048904 4868.0 250.0755 3261.0 251.057587 14416.0 255.974243 4659.0 257.955902 6364.0 257.989563 4132.0 258.982208 3376.0 259.969788 30054.0 261.041626 13200.0 261.946869 10590.0 262.048676 48544.0 262.96875 4757.0 263.977509 21924.0 273.949677 99083.0 273.984711 15104.0 274.980927 42361.0 275.960968 3473.0 279.051147 55400.0 283.969177 24116.0 285.984741 49305.0 287.965088 32476.0 290.962158 3342.0 291.971893 15250.0 298.980652 21187.0 300.998352 5133.0 301.980499 99098.0 302.988831 3577.0 303.996857 5168.0 304.982269 5208.0 308.974915 18849.0 309.982666 34422.0 310.980682 6792.0 311.965637 4282.0 312.972717 12585.0 313.981171 5389.0 328.991089 7108.0 329.975037 567138.0 331.990326 11358.0 356.986877 35688.0 357.96933 53822.0 374.996521 1121200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122928 PEPMASS=372.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Br)cc1 INCHI=InChI=1S/C16H11BrN2O4/c17-9-3-1-8(2-4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=YFNPRWZVZFBBMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122928 SCANS=20493 65.014061 2574943.0 65.997993 3282.0 68.013763 2948.0 78.918571 78455.0 79.704773 2526.0 80.01384 2612.0 80.916473 39240.0 82.404877 3265.0 92.383972 3144.0 94.428413 2358.0 95.013412 4004.0 95.697021 2736.0 103.583412 2744.0 104.056007 3030.0 108.009117 3317.0 110.806976 2666.0 111.008476 2493.0 119.894867 2971.0 121.505318 2618.0 128.986252 2858.0 136.223312 2722.0 146.961288 40880.0 159.488831 3043.0 174.955994 23756.0 175.916306 2480.0 244.972321 14755.0 264.950317 4946.0 273.971436 5489.0 289.946899 11230.0 304.913696 24701.0 314.959503 3991.0 345.972076 40918.0 354.973633 2875.0 372.964661 66133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122929 PEPMASS=408.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(4-bromophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Br)cc1 INCHI=InChI=1S/C16H11BrN2O4/c17-9-3-1-8(2-4-9)13-11(6-18)16(19)23-14-12(21)5-10(7-20)22-15(13)14/h1-5,13,20H,7,19H2 INCHIAUX=YFNPRWZVZFBBMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122929 SCANS=20494 65.014091 149275.0 77.490669 2223.0 80.813057 2700.0 118.670776 2434.0 148.935837 2392.0 190.584412 2731.0 192.317093 2389.0 218.870987 2492.0 333.091034 2378.0 345.973267 3663.0 418.05426 2481.0 458.029419 2559.0 700.044495 2974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122930 PEPMASS=836.662 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Erythrosin(E) CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 INCHI=InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28) INCHIAUX=LAINPTZBIXYTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122930 SCANS=20495 63.41209 3235.0 73.952621 4324.0 87.934448 3228.0 89.275948 3854.0 104.280571 5686.0 176.062622 8960.0 177.070404 7325.0 189.069748 188241.0 193.065216 7696.0 200.061935 91481.0 201.069168 27504.0 203.049576 5185.0 204.057709 7100.0 205.064957 80036.0 212.575027 5346.0 216.057465 6983.0 217.064743 65684.0 219.080811 14568.0 221.060471 15152.0 227.050247 5149.0 228.05722 14458.0 229.064178 129241.0 231.044113 5195.0 232.05397 4007.0 233.061401 6411.0 244.051666 7989.0 245.05928 81091.0 255.044403 7873.0 256.051422 85660.0 257.059296 63402.0 260.044128 5274.0 261.054688 4155.0 272.047302 6332.0 273.054382 132800.0 284.046631 51747.0 285.05484 55290.0 287.034821 14529.0 301.048553 28880.0 311.034454 8517.0 329.044159 266615.0 354.961426 16549.0 382.960724 8341.0 383.96521 23226.0 397.945099 4325.0 398.953247 6384.0 427.954346 21012.0 509.860626 38293.0 526.864929 4992.0 582.853699 50823.0 746.537354 4185.0 836.663574 194484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122931 PEPMASS=834.648 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Erythrosin(E) CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 INCHI=InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28) INCHIAUX=LAINPTZBIXYTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122931 SCANS=20496 61.246319 3939.0 94.07975 3371.0 96.303497 3484.0 98.42527 3856.0 112.985481 23828.0 126.905006 278190.0 290.948029 5724.0 358.934448 4095.0 408.941284 3920.0 426.922028 5218.0 536.850647 8379.0 662.749146 3623.0 834.647888 13674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122932 PEPMASS=858.644 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Erythrosin(E) CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12 INCHI=InChI=1S/C20H8I4O5/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25/h1-6,25H,(H,27,28) INCHIAUX=LAINPTZBIXYTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122932 SCANS=20497 60.396542 3402.0 64.977707 4092.0 73.08551 4025.0 84.135422 3469.0 97.128036 3233.0 104.279213 3938.0 129.806732 3923.0 145.552994 3985.0 201.82048 3308.0 325.486633 4011.0 471.582153 3886.0 772.714233 3687.0 858.648438 6124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122933 PEPMASS=293.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=EMBELIN CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O INCHI=InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 INCHIAUX=IRSFLDGTOHBADP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122933 SCANS=20498 53.39695 9249.0 54.288891 10567.0 55.01844 90676.0 59.013401 534413.0 67.018578 51251.0 68.997803 54906.0 69.034264 18546.0 71.013603 19492.0 72.99263 49519.0 73.02935 12996.0 73.964348 11910.0 83.013741 47536.0 87.008698 252576.0 92.390717 13425.0 95.006943 25587.0 95.013832 727282.0 95.050369 10518.0 96.021881 70206.0 96.960114 14921.0 96.992943 23886.0 97.02919 14077.0 99.008827 14672.0 104.303223 10396.0 108.021393 78160.0 109.029991 13726.0 110.000832 55754.0 110.487373 10657.0 111.008827 1715840.0 123.008858 2857167.0 124.016617 5346021.0 125.0243 191562.0 127.003433 20575.0 128.011597 539194.0 134.037109 19560.0 137.024643 78574.0 138.032471 139512.0 139.003754 216368.0 139.039719 16897.0 140.011749 172011.0 142.027039 42973.0 148.053284 25749.0 151.003769 1683144.0 152.011581 2594041.0 153.01947 269508.0 154.027328 46183.0 156.006256 154664.0 162.032425 25909.0 163.039841 14839.0 165.019348 899724.0 166.027252 1664730.0 176.048035 79166.0 177.056152 15237.0 179.035568 96582.0 180.042252 88039.0 184.001465 3355091.0 190.063675 16144.0 193.159027 14054.0 194.059631 13707.0 195.175659 439321.0 207.066742 47831.0 208.074158 54639.0 210.25737 14012.0 219.175217 13563.0 221.083038 20154.0 221.191833 210412.0 222.089905 22884.0 223.17009 15465.0 236.1064 16380.0 247.171173 144496.0 249.18663 45284.0 251.165405 89434.0 263.164612 21656.0 265.181213 4695190.0 275.166565 143883.0 291.160095 21945.0 292.166809 89353.0 293.1763 36654380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122934 PEPMASS=339.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EMBELIN CollisionEnergy:205060 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O INCHI=InChI=1S/C17H26O4/c1-2-3-4-5-6-7-8-9-10-11-13-16(20)14(18)12-15(19)17(13)21/h12,18,21H,2-11H2,1H3 INCHIAUX=IRSFLDGTOHBADP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122934 SCANS=20499 53.397301 2102.0 60.089691 2226.0 62.791981 2634.0 67.054626 4588.0 68.231827 2003.0 69.070061 2354.0 75.026443 30448.0 80.599419 2412.0 81.069893 5270.0 93.036781 36436.0 93.069832 2788.0 95.085472 4473.0 97.101143 2490.0 101.733841 2301.0 116.05233 3288.0 121.100487 2104.0 141.073181 2726.0 334.96106 2191.0 339.153534 153000.0 339.272339 39937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122935 PEPMASS=425.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Citreoviridin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)c1C INCHI=InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+ INCHIAUX=JLSVDPQAIKFBTO-USJRQALFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122935 SCANS=20500 54.51083 6569.0 65.278877 7211.0 98.763657 9030.0 228.075195 15916.0 231.0625 30299.0 265.08429 44236.0 279.101257 27194.0 281.115631 8993.0 319.129913 83689.0 333.129608 139468.0 337.14035 818902.0 338.310577 7531.0 422.922058 31933.0 425.192688 23372682.0 427.484772 30194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122936 PEPMASS=403.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Citreoviridin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)c1C INCHI=InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+ INCHIAUX=JLSVDPQAIKFBTO-USJRQALFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122936 SCANS=20501 50.009621 2510.0 50.071098 2502.0 53.03896 12479.0 55.018101 4231.0 55.05479 3618.0 59.04958 2546.0 59.410728 2319.0 65.039047 5545.0 67.054588 27141.0 68.717934 2694.0 68.997047 3555.0 69.033737 4996.0 71.049477 82643.0 73.064934 12265.0 79.054512 33452.0 81.033051 2987.0 81.07016 18953.0 82.042023 2223.0 83.049309 234485.0 85.064827 18086.0 89.059723 64780.0 91.054222 61918.0 93.069962 21376.0 95.049088 4732.0 95.085587 29498.0 97.064667 14335.0 99.080147 3681.0 103.053917 10456.0 105.032982 3272.0 105.069908 54651.0 107.049004 12388.0 107.085213 22402.0 108.056892 3252.0 109.064774 39611.0 109.101013 2999.0 111.043777 10099.0 111.080597 4351.0 115.0541 16559.0 116.061943 5153.0 117.069603 24136.0 119.048927 14400.0 119.085403 42655.0 121.064796 13626.0 123.080467 34293.0 125.059639 16179.0 127.039192 3077.0 127.075378 5378.0 128.06192 39264.0 129.070007 31637.0 131.049545 3298.0 131.085236 31850.0 132.056625 4180.0 133.064255 15357.0 133.101273 18500.0 135.080414 22375.0 137.095963 14137.0 139.038895 183232.0 139.075165 12030.0 141.069443 5445.0 142.077576 16820.0 143.085312 66746.0 144.092743 3702.0 145.064468 10866.0 145.085785 25845.0 147.079987 6553.0 149.095413 5492.0 150.066772 3202.0 151.075302 45460.0 154.062103 3716.0 155.070511 3026.0 155.084351 3917.0 157.10054 21508.0 158.072403 4653.0 159.080261 12277.0 159.116806 3468.0 161.096039 26450.0 163.075363 4328.0 165.054169 15078.0 165.069168 9242.0 165.090637 15292.0 167.069931 47094.0 167.085739 9859.0 169.100876 4954.0 173.096283 4120.0 174.067749 3921.0 175.075256 12400.0 175.110611 3265.0 177.054535 4910.0 179.069809 11971.0 179.08551 15984.0 180.093445 3539.0 181.08461 3116.0 181.101151 10403.0 185.095413 10529.0 189.090958 2804.0 191.06958 32019.0 191.085541 4425.0 193.085281 30796.0 193.101181 5290.0 194.109055 4720.0 195.116257 6502.0 197.097351 3455.0 204.093338 4814.0 205.08551 14268.0 206.109711 3620.0 209.097351 4582.0 209.131241 4746.0 211.072998 2755.0 211.111328 3828.0 217.086182 13900.0 219.119492 3206.0 221.080063 14634.0 221.132736 5287.0 223.110626 3503.0 235.768173 2682.0 237.126984 10554.0 241.12439 2854.0 247.111572 3807.0 251.141891 5295.0 253.157898 3608.0 257.116638 3279.0 259.132233 31417.0 265.121521 6000.0 266.992401 2988.0 269.151489 4500.0 279.136536 3575.0 285.148376 82404.0 287.164703 3914.0 297.148254 118607.0 313.141235 4156.0 315.158508 69068.0 403.210724 336364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122937 PEPMASS=447.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citreoviridin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)c1C INCHI=InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+ INCHIAUX=JLSVDPQAIKFBTO-USJRQALFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122937 SCANS=20502 50.576271 2689.0 73.984001 2052.0 77.283287 2211.0 118.671547 3068.0 138.749039 2072.0 146.960922 43511.0 174.955505 33463.0 175.992096 2623.0 242.943817 18503.0 295.58316 2528.0 300.135284 3727.0 351.923676 2430.0 394.055878 2696.0 401.197327 8679.0 406.804657 2227.0 449.024567 2482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122938 PEPMASS=437.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citreoviridin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)c1C INCHI=InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+ INCHIAUX=JLSVDPQAIKFBTO-USJRQALFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122938 SCANS=20503 50.39447 2345.0 63.919109 2711.0 73.814011 2375.0 128.647919 2488.0 136.932617 3343.0 157.991837 2718.0 162.649429 2733.0 176.535065 2334.0 185.114624 2580.0 202.385086 2721.0 337.439484 2596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122939 PEPMASS=299.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxychromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(F)cc1 INCHI=InChI=1S/C17H11FO4/c18-11-7-5-10(6-8-11)14(19)9-13-16(20)12-3-1-2-4-15(12)22-17(13)21/h1-8,20H,9H2 INCHIAUX=NXIMFUGLQXJZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122939 SCANS=20504 55.284512 2883.0 56.457561 2836.0 57.013969 5813.0 59.140709 2878.0 83.029358 126218.0 89.038567 14561.0 91.053963 4277.0 95.049377 4560.0 104.269493 4398.0 107.029083 4048.0 108.750389 3807.0 109.044769 5765723.0 109.33989 5362.0 109.348 3177.0 119.049187 2962.0 121.028343 55409.0 123.024223 5415.0 137.039597 483841.0 150.07103 3833.0 163.038834 162052.0 170.831909 2924.0 178.066544 12326.0 299.070892 2198156.0 319.605499 3482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122940 PEPMASS=321.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxychromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(F)cc1 INCHI=InChI=1S/C17H11FO4/c18-11-7-5-10(6-8-11)14(19)9-13-16(20)12-3-1-2-4-15(12)22-17(13)21/h1-8,20H,9H2 INCHIAUX=NXIMFUGLQXJZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122940 SCANS=20505 69.726753 2262.0 84.777443 2226.0 92.36335 2287.0 103.383041 2272.0 109.044762 3974.0 118.638 2449.0 147.368317 2145.0 266.93396 2169.0 321.054016 21597.0 321.167542 4827.0 321.203644 2819.0 321.240112 4199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122941 PEPMASS=297.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[2-(4-fluorophenyl)-2-oxoethyl]-4-hydroxychromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(F)cc1 INCHI=InChI=1S/C17H11FO4/c18-11-7-5-10(6-8-11)14(19)9-13-16(20)12-3-1-2-4-15(12)22-17(13)21/h1-8,20H,9H2 INCHIAUX=NXIMFUGLQXJZBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122941 SCANS=20506 54.510601 2498.0 60.54781 2314.0 66.749222 2086.0 68.99511 3275.0 73.963753 2850.0 82.409264 2255.0 88.108704 2466.0 92.927483 3179.0 93.0345 28782.0 108.021584 9156.0 112.985497 4741.0 117.034653 3088.0 118.992378 13992.0 121.045769 28210.0 130.676682 2130.0 130.992538 15532.0 133.046219 2809.0 134.802063 2442.0 148.016815 11251.0 149.040863 5414.0 165.034698 3112.0 176.011505 10736.0 176.028137 11136.0 177.035629 89042.0 180.989655 4937.0 183.01149 2963.0 225.073364 17809.0 228.986755 3175.0 230.986374 10636.0 253.066956 13904.0 296.977112 33730.0 297.056549 150162.0 297.153168 15229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122942 PEPMASS=504.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2-oxochromen-3-yl)carbonylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocy clododeca[2,1-b]thiophene-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(N=C(O)c2cc3ccccc3oc2=O)sc2c1CCCCCCCCCC2 INCHI=InChI=1S/C27H31NO5S/c1-2-32-27(31)23-19-14-9-7-5-3-4-6-8-10-16-22(19)34-25(23)28-24(29)20-17-18-13-11-12-15-21(18)33-26(20)30/h11-13,15,17H,2-10,14,16H2,1H3,(H,28,29) INCHIAUX=GZVYDLULIRKVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122942 SCANS=20507 58.287392 4090.0 62.433529 5324.0 65.92852 4777.0 73.819748 4738.0 79.829819 4198.0 118.706543 6120.0 174.205276 5024.0 303.853027 5235.0 394.18573 4960.0 458.139374 5062780.0 476.14798 7408.0 499.167908 40340.0 504.181244 7058265.0 522.196838 5660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122943 PEPMASS=482.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-[(2-oxochromen-3-yl)carbonylamino]-4,5,6,7,8,9,10,11,12,13-decahydrocy clododeca[2,1-b]thiophene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(N=C(O)c2cc3ccccc3oc2=O)sc2c1CCCCCCCCCC2 INCHI=InChI=1S/C27H31NO5S/c1-2-32-27(31)23-19-14-9-7-5-3-4-6-8-10-16-22(19)34-25(23)28-24(29)20-17-18-13-11-12-15-21(18)33-26(20)30/h11-13,15,17H,2-10,14,16H2,1H3,(H,28,29) INCHIAUX=GZVYDLULIRKVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122943 SCANS=20508 51.023411 5381.0 51.376099 2695.0 60.237469 2904.0 65.351898 3505.0 77.038872 6697.0 79.054642 4083.0 81.070084 3092.0 82.435516 2793.0 89.038757 31736.0 90.976334 11292.0 91.054283 6412.0 92.416344 3787.0 105.069771 4868.0 126.037613 3290.0 129.034027 5149.0 129.044479 7121.0 145.028549 33910.0 153.674438 2632.0 158.042908 3519.0 173.022934 34881.0 180.011276 11514.0 191.03392 2162442.0 192.037643 22294.0 193.037888 3858.0 210.634247 4696.0 210.6539 6828.0 266.026825 6528.0 280.044342 10526.0 290.121582 3953.0 326.047913 4007.0 357.068451 3796.0 358.070312 5275.0 390.151428 5916.0 392.168365 51200.0 436.157623 1290452.0 482.199341 89251.0 482.277313 4419.0 501.485229 3356.0 505.260376 3190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122944 PEPMASS=248.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(aminocarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18) INCHIAUX=NWLXJVDJMARXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122944 SCANS=20509 62.36245 2378.0 66.740967 2999.0 67.055298 2585.0 68.610558 2684.0 74.023979 12148.0 82.85199 2978.0 90.825684 2831.0 91.05468 4671.0 103.053864 4065.0 106.606133 2577.0 115.054367 25371.0 117.057251 19828.0 117.069893 23328.0 118.065041 431531.0 130.065079 193812.0 130.07637 5662.0 132.080688 371547.0 142.053619 5289.0 142.06517 90262.0 143.072922 51218.0 144.044952 10280.0 144.080704 285822.0 146.059937 1144192.0 157.075989 15507.0 159.091583 563541.0 160.075546 57065.0 167.060211 15407.0 169.075851 35744.0 170.05983 167301.0 185.07074 278260.0 187.086426 103635.0 188.070389 1121438.0 196.932648 4383.0 202.097305 84440.0 205.096939 247584.0 213.06485 5156.0 224.032425 2885.0 224.92627 4776.0 231.07605 214562.0 248.103256 24435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122945 PEPMASS=246.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(aminocarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18) INCHIAUX=NWLXJVDJMARXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122945 SCANS=20510 52.529072 2905.0 57.528419 2311.0 61.987671 4216.0 64.09111 2208.0 64.736641 2767.0 70.494087 2550.0 72.008728 196487.0 74.024399 231315.0 74.672462 2243.0 101.547043 2272.0 104.264771 2300.0 104.286583 3418.0 116.050377 720007.0 129.058823 3900.0 130.065826 27376.0 142.065857 226114.0 157.076614 11638.0 159.092407 96320.0 161.048676 5748.0 178.442734 2596.0 186.055496 31778.0 203.082336 1458379.0 229.029846 2246.0 229.061172 14985.0 246.090347 19555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122946 PEPMASS=270.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(aminocarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18) INCHIAUX=NWLXJVDJMARXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122946 SCANS=20511 71.742203 2459.0 96.005623 37783.0 128.813782 3272.0 148.260513 2504.0 167.42308 2698.0 173.553787 2345.0 181.074219 3294.0 182.056778 24072.0 207.39325 4402.0 210.052719 59577.0 227.078751 1024331.0 235.387787 2980.0 253.05722 34615.0 270.084351 717188.0 278.471558 2632.0 282.066223 2622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122947 PEPMASS=493.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(aminocarbonylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18) INCHIAUX=NWLXJVDJMARXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122947 SCANS=20512 55.946388 2418.0 56.960789 2595.0 60.54641 2835.0 72.008713 82918.0 73.964592 3024.0 74.024384 71109.0 78.335426 2628.0 82.410606 3042.0 88.014954 2522.0 92.391083 2932.0 104.301392 3200.0 105.31842 2570.0 116.050568 308268.0 118.693024 2486.0 130.065857 13352.0 136.22879 3300.0 142.055557 3361.0 142.066193 91909.0 159.092682 86249.0 186.056244 15499.0 203.082657 783995.0 209.021927 9054.0 212.687485 2807.0 229.062515 4565.0 246.088348 276432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122948 PEPMASS=228.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dexpanthenol CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122948 SCANS=20513 57.070332 3283.0 59.764042 2367.0 60.044769 9163.0 60.247181 2200.0 61.010849 2890.0 66.498749 2543.0 79.021507 2895.0 79.905411 2463.0 84.280518 2200.0 118.631363 3003.0 150.951019 4791.0 173.33609 2628.0 184.235779 2620.0 204.936798 4005.0 210.110336 17726.0 228.120544 2790237.0 228.23201 32384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122949 PEPMASS=206.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dexpanthenol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122949 SCANS=20514 53.002769 2520.0 56.013599 39582.0 56.648849 2217.0 57.07037 71900.0 58.06559 491762.0 59.046291 4688.0 59.04958 99235.0 60.46006 2456.0 65.039017 2728.0 67.054604 91477.0 69.065964 2944.0 69.070229 110825.0 74.023979 364769.0 76.075996 2069978.0 79.021339 3482.0 83.049301 23841.0 84.044563 115568.0 84.959908 59234.0 85.06498 167680.0 86.06015 28092.0 86.955841 4589.0 86.964043 4570.0 87.080322 11569.0 88.021637 19012.0 95.049156 182731.0 96.080887 12524.0 97.065292 2741.0 97.428596 2548.0 98.096397 6291.0 102.054893 403372.0 102.970284 4609.0 103.075256 105817.0 104.264793 2883.0 112.075607 10097.0 113.059387 34557.0 114.055077 3783.0 116.052856 25071.0 121.994507 2702.0 124.075821 37817.0 124.112373 5545.0 126.091187 16499.0 131.069809 5499.0 136.188553 2966.0 142.085846 4072.0 142.122757 29229.0 152.106323 24570.0 158.117416 10077.0 160.13295 2718.0 164.969101 5378.0 166.223206 2643.0 170.117416 262994.0 176.445221 2558.0 182.979218 20878.0 188.12796 457461.0 206.138565 1215366.0 239.903778 2638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122950 PEPMASS=204.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dexpanthenol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122950 SCANS=20515 53.521389 2112.0 54.49699 2620.0 55.018452 24720.0 55.128349 2615.0 62.213219 2232.0 62.550171 2239.0 65.286163 2059.0 71.013573 16576.0 71.049911 308405.0 72.045197 331382.0 74.024727 5676.0 74.06086 352549.0 82.408272 2275.0 90.3992 2498.0 92.386803 2510.0 99.037712 4445.0 99.045151 152269.0 100.040421 29134.0 102.056084 555990.0 108.082153 4149.0 118.051102 30900.0 126.092438 64579.0 129.055984 28771.0 129.749054 2292.0 130.051025 40792.0 136.222549 2812.0 146.082581 5557.0 156.102814 25287.0 172.097931 16440.0 174.113892 9035.0 204.124313 1068589.0 206.515778 2372.0 211.94046 2896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122951 PEPMASS=250.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Dexpanthenol CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCCO INCHI=InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 INCHIAUX=SNPLKNRPJHDVJA-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122951 SCANS=20516 66.832939 2166.0 67.675148 2301.0 71.049927 10225.0 74.061073 8021.0 74.352837 2575.0 82.409058 2050.0 102.056236 27397.0 112.985703 7902.0 113.98951 8546.0 136.222427 2270.0 144.125977 2849.0 204.124146 106496.0 349.639893 2109.0 394.634735 2373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122952 PEPMASS=502.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122952 SCANS=20517 57.03405 3019.0 58.005611 16771.0 59.013302 74476.0 62.166889 2606.0 69.03434 11142.0 71.013527 183107.0 72.992752 22028.0 73.029099 30446.0 81.034431 3797.0 83.01368 14406.0 85.029251 56829.0 87.008873 13360.0 89.024261 105222.0 89.030197 3934.0 94.999519 2894.0 95.013786 19083.0 97.029747 19243.0 99.00869 10259.0 101.024361 98686.0 111.009209 2785.0 113.024483 59074.0 119.034943 53142.0 125.02433 50645.0 131.036789 17489.0 143.035217 21265.0 157.980728 3638.0 161.045959 30045.0 179.056351 57532.0 188.056931 4151.0 191.902664 2805.0 213.592041 3353.0 221.067703 34671.0 263.077087 19515.0 323.098541 294950.0 456.151886 88806.0 456.218414 3737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122953 PEPMASS=480.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122953 SCANS=20518 53.67461 3008.0 61.028648 4198.0 67.750999 2802.0 69.033737 5958.0 81.033318 3533.0 85.028419 19016.0 92.366577 3583.0 97.02813 6982.0 109.02861 4101.0 113.020027 2859.0 114.226158 3102.0 127.038292 3885.0 133.310806 3302.0 139.402115 2944.0 141.838852 3373.0 185.041763 7248.0 201.035767 7469.0 203.051025 10567.0 210.172638 6128.0 259.078186 4104.0 301.087891 5058.0 313.815674 3059.0 329.084106 5861.0 347.094971 55915.0 356.34024 2999.0 363.083679 3699.0 374.103912 27478.0 480.146881 3957951.0 482.879578 3781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122954 PEPMASS=456.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122954 SCANS=20519 55.018219 13750.0 57.0341 16127.0 58.005421 38463.0 59.013359 224754.0 60.665482 3338.0 66.748543 2947.0 69.03418 40097.0 71.013512 530358.0 72.992844 60253.0 73.029167 82768.0 73.96093 2964.0 75.008263 5828.0 81.03418 16021.0 83.013657 39502.0 83.68766 3029.0 84.021393 3029.0 85.02932 165855.0 87.008591 54981.0 89.024292 326501.0 92.38501 3987.0 95.013702 41972.0 97.029472 53927.0 99.008728 37761.0 101.024422 292233.0 101.242493 2878.0 104.295593 3499.0 108.424652 3007.0 111.008568 20789.0 112.015938 3074.0 113.024406 160860.0 115.039932 2706.0 119.034889 196808.0 125.02433 161600.0 131.03627 51612.0 136.218735 3130.0 139.039871 5178.0 143.034988 59731.0 149.045715 22402.0 157.985825 3126.0 159.030014 5145.0 161.045609 128292.0 167.0345 5797.0 175.03981 4996.0 179.056351 126328.0 188.056549 12158.0 189.056076 4933.0 197.255539 3254.0 221.06691 122648.0 233.06723 5683.0 245.066666 25764.0 263.077057 63695.0 294.101288 3280.0 323.098694 265345.0 456.149323 22702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122955 PEPMASS=475.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 INCHIAUX=XUCIJNAGGSZNQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122955 SCANS=20520 69.033798 256826.0 71.013924 3742.0 71.0494 37395.0 73.028709 51868.0 79.054329 15944.0 81.033661 113018.0 83.013046 6434.0 85.028526 1564215.0 87.044121 40883.0 91.039017 83220.0 91.054039 3308.0 97.02832 402661.0 98.541061 3450.0 99.044067 61216.0 101.023262 5005.0 103.038803 13042.0 107.048866 41844.0 107.252457 3131.0 109.028282 127668.0 115.038651 17636.0 116.049133 7154.0 117.053886 3813.0 127.038788 375237.0 134.060806 3179.0 145.049362 903357.0 158.060181 19624.0 163.05983 376933.0 180.086319 25383.0 203.274857 3028.0 244.555984 3579.0 251.091064 11770.0 253.069611 4302.0 269.102478 4014.0 271.079346 5438.0 278.101349 25543.0 289.091736 23933.0 296.111877 65925.0 313.138824 20266.0 325.112 105281.0 335.495117 3305.0 458.163452 4746.0 475.190491 5065.0 542.838501 3481.0 567.599854 3100.0 784.685852 3484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122956 PEPMASS=205.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bisabolol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)(O)C1CC=C(C)CC1 INCHI=InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3 INCHIAUX=RGZSQWQPBWRIAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122956 SCANS=20521 53.002739 3293.0 53.039028 12467.0 55.051689 6027.0 55.054668 82385.0 57.07037 52988.0 59.020618 3198.0 65.03891 4058.0 67.054611 176404.0 69.070267 368013.0 71.085953 24240.0 72.937523 15024.0 78.048393 2470.0 79.054497 223827.0 81.070129 918811.0 83.085747 93052.0 84.959953 26850.0 87.295837 2581.0 90.947258 4365.0 91.054283 104178.0 92.357643 3874.0 93.069992 971591.0 94.864563 2926.0 95.048927 4236.0 95.085602 539564.0 97.101143 88314.0 102.970177 2938.0 105.069878 82255.0 105.845253 2781.0 107.085487 542395.0 109.101158 434928.0 111.116623 38187.0 113.963654 41988.0 118.628479 3036.0 119.060516 3402.0 119.085533 17967.0 121.101181 1834682.0 123.079987 5258.0 123.116783 156199.0 131.974243 18168.0 133.076355 2937.0 135.116745 298405.0 137.132477 23648.0 147.11763 3249.0 149.023865 19679.0 149.132492 608308.0 154.990097 6623.0 163.148117 50042.0 177.163315 4144.0 180.982986 3534.0 181.985535 4778.0 185.360718 3213.0 205.194992 601366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122957 PEPMASS=522.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Cl)c1O INCHI=InChI=1S/C30H32ClNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=OSUWSLKXPZXDPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122957 SCANS=20522 53.66782 3010.0 55.05476 15559.0 56.256149 3500.0 61.37225 3237.0 65.437233 3148.0 66.242447 3560.0 66.285278 3586.0 79.054268 6158.0 81.03363 4334.0 82.394363 3199.0 83.085663 6732.0 83.829453 3245.0 92.376411 4617.0 94.065109 12760.0 105.069366 3709.0 117.057426 24437.0 118.653297 3902.0 118.87796 3560.0 122.060066 120968.0 131.04921 17152.0 131.072556 8018.0 132.044281 8440.0 132.080505 69054.0 134.059677 5359.0 136.308624 3420.0 150.054916 757055.0 158.059631 58484.0 160.03952 44443.0 160.075745 32945.0 163.062897 7470.0 168.065125 4646.0 176.05368 7565.0 176.070541 155454.0 178.04982 2349016.0 181.064163 7460.0 185.790527 3300.0 186.054962 64852.0 190.049866 7867.0 191.057632 83008.0 193.719833 4039.0 194.096313 4519.0 203.135391 3284.0 204.065445 572345.0 212.070602 4500.0 212.111359 3584.0 218.095459 3955.0 220.111221 6977.0 222.074173 28448.0 236.106415 42931.0 240.100967 30121.0 252.099609 3777.0 254.117142 6012.0 264.10141 125705.0 264.131317 6652.0 267.050293 3915.0 275.032074 4432.0 282.112213 4653760.0 290.058594 4069.0 318.051422 4334.0 343.119476 6766.0 364.190247 1857199.0 372.119843 14616.0 378.091583 14083.0 390.090088 8311.0 407.091827 7410.0 422.115234 95070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122958 PEPMASS=520.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Cl)c1O INCHI=InChI=1S/C30H32ClNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=OSUWSLKXPZXDPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122958 SCANS=20523 76.789932 2812.0 77.101463 3472.0 89.004494 3633.0 92.393227 4218.0 101.766319 3540.0 104.3022 3567.0 106.029663 13708.0 112.985458 29062.0 121.089081 2805.0 141.982529 1062400.0 144.04567 11535.0 149.047165 6453.0 157.005859 134969.0 157.977753 6001.0 158.000015 3699.0 158.060791 20026.0 160.703537 2712.0 173.869827 3018.0 180.974228 3943.0 188.035217 4430.0 202.050766 4606.0 206.09787 4053.0 209.117691 7413.0 218.096878 24453.0 220.076828 59134.0 221.08316 3499.0 222.091812 5006.0 224.071747 12070.0 225.079559 16096.0 232.135574 22686.0 234.092072 84108.0 235.100998 4334.0 236.080566 7789.0 236.107788 220177.0 238.051331 6838.0 238.086639 30154.0 248.960693 12564.0 250.087662 34416.0 262.086823 11598.0 264.066162 26980.0 279.089966 16200.0 280.097046 19940.0 284.129456 37146.0 311.078186 5262.0 312.106567 4430.0 340.096161 7393.0 341.107666 22283.0 342.111206 4898.0 347.15097 31310.0 362.125549 6571.0 362.176056 184882.0 368.090424 4539.0 369.101196 4675.0 376.074341 13066.0 378.089539 15072.0 390.053589 6745.0 404.071045 4168.0 405.079865 6530.0 420.099609 6008.0 520.189331 1631584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122959 PEPMASS=544.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Cl)c1O INCHI=InChI=1S/C30H32ClNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=OSUWSLKXPZXDPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122959 SCANS=20524 82.395157 3011.0 118.649307 3109.0 131.280533 3503.0 213.113403 3698.0 260.104553 17418.0 304.094086 41811.0 462.107147 205092.0 503.138947 3889.0 544.18573 1798815.0 562.19165 11047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122960 PEPMASS=566.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4, 6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Cl)c1O INCHI=InChI=1S/C30H32ClNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=OSUWSLKXPZXDPE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122960 SCANS=20525 55.47718 2400.0 56.468189 2830.0 62.527039 2648.0 64.795151 2369.0 66.750542 2970.0 68.883583 3257.0 75.967697 2632.0 78.385689 3031.0 104.30497 2894.0 118.679657 2688.0 120.588608 3090.0 141.982574 20077.0 189.398056 3673.0 207.807358 12158.0 261.394531 2470.0 280.757751 2518.0 300.328033 2557.0 311.883942 2516.0 520.188293 32942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122961 PEPMASS=488.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(F)ccc1NC(=O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C26H22FN3O3/c1-17-13-19(27)11-12-22(17)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=HIIUQBVPSRCVGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122961 SCANS=20526 51.431782 2960.0 66.69532 2675.0 66.747101 3256.0 72.163643 2560.0 82.406807 3527.0 92.382462 3475.0 104.292503 2940.0 115.055237 12653.0 116.050453 50069.0 117.927757 2634.0 118.663383 3754.0 124.056549 37411.0 128.050491 95827.0 130.06601 86913.0 132.045868 6159.0 142.065857 6818.0 143.060806 5294.0 144.045334 163206.0 146.060547 3727.0 150.035995 4032.0 156.045212 4646.0 156.069244 3769.0 157.976669 2841.0 158.048065 35469.0 158.061203 128965.0 160.041122 22084.0 167.061829 3034.0 169.07724 13050.0 172.040039 19995.0 174.055756 3438.0 176.071854 17557.0 184.040359 40279.0 185.407715 3395.0 188.311676 2936.0 202.051819 5222.0 204.426636 2625.0 212.943512 2641.0 231.093903 11317.0 232.101166 4058.0 245.107498 5579.0 247.124039 67626.0 261.103668 39079.0 263.118713 4257.0 277.098236 34453.0 291.113129 5040.0 293.093994 3436.0 305.045166 3136.0 309.104156 91427.0 317.094025 6181.0 323.103333 58207.0 442.157104 779964.0 467.367706 3187.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122962 PEPMASS=442.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(F)ccc1NC(=O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C26H22FN3O3/c1-17-13-19(27)11-12-22(17)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=HIIUQBVPSRCVGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122962 SCANS=20527 57.992851 11251.0 59.013359 6891.0 65.998123 10069.0 66.749573 5206.0 73.411827 3953.0 73.961281 6718.0 90.034752 7189.0 91.019043 4368.0 92.050377 140635.0 92.386581 5539.0 93.03447 8606.0 102.034866 74064.0 104.050407 65642.0 104.295799 6272.0 109.421379 5463.0 110.44326 4612.0 115.055267 255493.0 116.050491 1148130.0 118.029633 50450.0 118.066078 27047.0 124.048363 12182.0 124.056664 873372.0 128.050537 2492557.0 129.033997 5271.0 129.058121 7615.0 130.066147 2013426.0 131.037552 40516.0 131.049927 37741.0 132.045395 324187.0 134.061218 24672.0 140.05098 6109.0 141.045822 18387.0 142.02977 62867.0 142.053375 5262.0 142.05661 5436.0 142.066162 259619.0 143.061386 131596.0 144.045425 4118918.0 145.077271 56367.0 146.024841 82685.0 146.061066 86996.0 147.045273 26089.0 148.076462 68612.0 150.035889 156357.0 155.037933 18916.0 155.061523 23613.0 156.045685 175739.0 156.068954 126198.0 157.053131 54526.0 158.048325 574469.0 158.061142 2595967.0 159.032822 24228.0 160.040329 642650.0 161.048325 24884.0 164.051819 23405.0 166.067673 9483.0 167.061447 117045.0 168.046097 10765.0 169.077026 237877.0 171.056885 24636.0 172.040405 539708.0 173.044189 7613.0 174.056213 133488.0 176.071533 329913.0 178.080154 5139.0 182.048386 59260.0 184.040268 946652.0 186.055984 78098.0 187.051392 40297.0 189.043411 7103.0 200.035721 7755.0 200.059128 19707.0 202.050827 210723.0 204.082626 8670.0 205.089081 8495.0 206.098007 29792.0 208.537964 21226.0 218.09816 26370.0 220.113647 27291.0 228.031937 8205.0 230.098923 8126.0 231.09259 282975.0 232.100403 100416.0 243.092651 98086.0 245.108276 190865.0 247.124023 2995906.0 248.109375 32974.0 249.103271 111231.0 251.097488 45507.0 261.10318 511766.0 263.118683 233910.0 273.104309 18503.0 274.088226 5453.0 275.083923 21160.0 276.090485 19022.0 277.098083 820745.0 279.114136 52032.0 291.114014 1008178.0 293.092682 156496.0 307.687012 6633.0 309.104401 5426621.0 317.092987 408066.0 323.103516 3182039.0 325.107422 7019.0 335.103882 58415.0 353.093689 37331.0 384.153809 19061.0 396.161621 36316.0 399.153931 56207.0 439.729248 6105.0 442.157104 6131057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122963 PEPMASS=444.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(F)ccc1NC(=O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C26H22FN3O3/c1-17-13-19(27)11-12-22(17)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=HIIUQBVPSRCVGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122963 SCANS=20528 65.03904 14122.0 66.728233 2879.0 82.029213 11547.0 91.054413 1164248.0 118.631149 2760.0 128.049423 11371.0 130.065186 12774.0 136.18335 4117.0 146.060242 4883.0 147.435913 3070.0 156.0439 2806.0 158.060486 6353.0 174.356262 3594.0 180.080612 57010.0 192.08197 3962.0 199.050583 11054.0 204.080566 9760.0 206.060806 13116.0 210.028442 5464.0 217.089233 21551.0 218.096176 178021.0 227.734528 2836.0 231.114304 4433.0 232.075851 17261.0 233.107468 42418.0 243.114136 4460.0 261.1026 28439.0 279.11441 16063.0 291.11264 145792.0 319.1073 828538.0 332.138824 17781.0 385.102112 2913.0 423.132324 12718.0 423.632172 6266.0 424.133118 3559.0 433.13324 3118.0 511.946259 2744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122964 PEPMASS=466.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(F)ccc1NC(=O)Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21 INCHI=InChI=1S/C26H22FN3O3/c1-17-13-19(27)11-12-22(17)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=HIIUQBVPSRCVGY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122964 SCANS=20529 54.322681 2930.0 66.733803 3103.0 70.516869 3210.0 91.054131 52005.0 92.361656 2739.0 214.09523 3279.0 218.095703 3026.0 291.111664 3279.0 319.107483 3800.0 466.152863 1912122.0 488.135559 4596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122965 PEPMASS=396.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc2c(O)ncnc2n1-c1ccccc1)Nc1ccc(F)cc1 INCHI=InChI=1S/C19H14FN5O2S/c20-12-6-8-13(9-7-12)23-15(26)10-28-19-24-16-17(21-11-22-18(16)27)25(19)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,23,26)(H,21,22,27) INCHIAUX=KTZGGZILPQIJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122965 SCANS=20530 104.270599 3363.0 109.043694 2800.0 116.049873 5698.0 124.055847 14207.0 129.606674 3266.0 131.060287 3761.0 135.047836 3513.0 143.060135 14080.0 144.043884 3586.0 145.052078 3689.0 148.021469 101199.0 150.036484 12023.0 155.060532 4546.0 158.07106 19772.0 161.016449 6764.0 170.070938 16285.0 171.054489 3584.0 171.07869 3795.0 175.032394 95503.0 176.016434 75562.0 179.027252 36248.0 188.027725 19367.0 197.058334 5185.0 198.066071 344092.0 199.073334 46562.0 202.043137 64370.0 203.027359 15697.0 216.02243 177000.0 223.062119 5734.0 224.06929 33405.0 225.075821 3138.0 230.03801 1231030.0 239.038422 12987.0 243.033173 87213.0 248.047913 42359.0 257.048676 685412.0 285.043579 1482279.0 396.093781 28572.0 410.587982 3152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122966 PEPMASS=394.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc2c(O)ncnc2n1-c1ccccc1)Nc1ccc(F)cc1 INCHI=InChI=1S/C19H14FN5O2S/c20-12-6-8-13(9-7-12)23-15(26)10-28-19-24-16-17(21-11-22-18(16)27)25(19)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,23,26)(H,21,22,27) INCHIAUX=KTZGGZILPQIJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122966 SCANS=20531 57.975182 101840.0 63.86478 2729.0 64.006409 4448.0 65.014061 160429.0 65.998093 84834.0 66.742149 3205.0 68.013977 15567.0 73.952583 2987.0 84.223213 3251.0 92.02523 116586.0 92.375053 3255.0 93.00901 11097.0 95.978287 3605.0 96.986511 4777.0 109.011261 4092.0 117.045708 5035.0 118.657204 3087.0 120.145988 2702.0 123.99704 3762.0 135.036667 4028.0 141.045868 949575.0 142.041016 18072.0 149.028046 72859.0 154.013107 30203.0 162.001877 42530.0 168.05687 60047.0 171.458908 3142.0 173.018066 39387.0 182.00824 234276.0 183.043915 61384.0 184.051453 36575.0 200.02858 18029.0 209.045532 5455.0 211.062653 822967.0 213.078415 3334.0 214.007309 28042.0 214.044449 3291.0 216.045715 13511.0 222.054779 20744.0 223.062683 5470.0 227.058029 14995.0 241.019043 289172.0 242.02684 342355.0 243.034531 276699.0 255.034332 37454.0 257.050201 70180.0 277.090851 4381.0 283.029694 58513.0 320.094757 80866.0 388.984192 3530.0 394.07785 438043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122967 PEPMASS=418.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc2c(O)ncnc2n1-c1ccccc1)Nc1ccc(F)cc1 INCHI=InChI=1S/C19H14FN5O2S/c20-12-6-8-13(9-7-12)23-15(26)10-28-19-24-16-17(21-11-22-18(16)27)25(19)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,23,26)(H,21,22,27) INCHIAUX=KTZGGZILPQIJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122967 SCANS=20532 82.390999 2794.0 83.803101 3186.0 114.814789 2977.0 174.786057 2752.0 207.754593 3115.0 235.059906 6173.0 265.015106 56672.0 266.022949 17288.0 271.981873 3122.0 307.024902 5796.0 363.791168 3889.0 415.877502 3722.0 418.073578 4360015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122968 PEPMASS=789.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(CSc1nc2c(O)ncnc2n1-c1ccccc1)Nc1ccc(F)cc1 INCHI=InChI=1S/C19H14FN5O2S/c20-12-6-8-13(9-7-12)23-15(26)10-28-19-24-16-17(21-11-22-18(16)27)25(19)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,23,26)(H,21,22,27) INCHIAUX=KTZGGZILPQIJJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122968 SCANS=20533 57.97522 4331.0 65.014183 13685.0 65.998039 5154.0 92.025208 4249.0 98.069183 3518.0 99.773064 3021.0 104.289757 3916.0 104.296516 4326.0 135.004196 3095.0 141.045486 82481.0 182.008484 7146.0 200.343903 3427.0 208.835953 4967.0 208.854675 5143.0 211.062271 60872.0 211.083206 3201.0 241.019791 16515.0 242.026276 32020.0 243.034256 23216.0 320.096924 5267.0 344.415833 3203.0 394.077881 126971.0 772.969666 3520.0 774.609375 3681.0 822.484924 3614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122969 PEPMASS=432.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxyl ate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO4/c1-4-8-19-11-13-20(14-12-19)32-16-15-28-18(3)25(27(30)31-5-2)23-17-24(29)21-9-6-7-10-22(21)26(23)28/h6-7,9-14,17,29H,4-5,8,15-16H2,1-3H3 INCHIAUX=UXIGENDQYKDEMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122969 SCANS=20534 55.054581 24475.0 65.038933 5581.0 73.939308 4218.0 77.039322 4392.0 79.054604 35347.0 81.057602 4287.0 91.054413 313331.0 93.06385 7897.0 93.07 192359.0 95.049049 28495.0 103.054314 49294.0 105.069679 7294.0 107.049103 83730.0 109.064377 5503.0 115.054207 18842.0 117.069679 35130.0 119.049088 34655.0 119.085274 5097.0 121.064781 483127.0 128.061813 5352.0 129.070206 6061.0 133.065033 45510.0 133.100021 5749.0 135.080612 8093.0 137.095627 8631.0 141.069717 9571.0 147.09198 32700.0 149.095428 6456.0 152.062744 6649.0 153.069427 28536.0 154.06459 21926.0 154.077896 7777.0 155.048111 5392.0 155.07283 6921.0 155.085754 20767.0 161.096054 10457.0 163.111664 72943.0 163.530075 4519.0 165.069748 25063.0 166.06485 9573.0 167.072784 157729.0 167.085709 12011.0 168.080734 109457.0 168.947296 4974.0 169.064117 18301.0 169.087769 29714.0 170.058762 5760.0 170.096817 40588.0 178.077469 23463.0 179.072784 4872.0 179.086136 62690.0 180.080826 81157.0 181.065033 31418.0 181.088562 250011.0 182.058823 9598.0 182.096359 258054.0 182.114716 9270.0 183.067047 52450.0 183.083237 5364.0 184.075211 10228.0 191.072647 21518.0 192.080338 31476.0 193.088669 39326.0 194.062271 36967.0 194.09639 248472.0 195.067093 174385.0 195.08493 7990.0 195.103531 140940.0 196.07605 639221.0 196.111816 993794.0 197.083389 751878.0 198.054108 10367.0 198.091492 54102.0 199.062393 53954.0 204.080109 43338.0 205.088455 67674.0 206.096069 63085.0 207.067688 426803.0 207.103821 28598.0 208.027573 21121.0 208.075684 314591.0 208.111557 20782.0 209.08345 919371.0 210.091248 4455034.0 211.062698 7946.0 211.094604 42340.0 212.070557 8877.0 220.075272 24664.0 221.083435 191291.0 222.055862 111471.0 222.091232 1065350.0 223.062332 1031435.0 223.09877 1042350.0 224.069931 343991.0 224.106567 1192637.0 225.077469 20644.0 225.114304 151006.0 226.086075 32859.0 226.122696 8308.0 233.082733 6976.0 234.091171 73190.0 235.061798 21802.0 236.070435 319770.0 236.099304 9791.0 237.074417 6315.0 237.115128 37820.0 238.0849 7261.0 238.122101 26732.0 240.065475 225386.0 240.096283 7845.0 241.073029 190957.0 242.079559 5593.0 249.077606 18751.0 249.39299 4535.0 250.086044 2919707.0 251.092926 69778.0 252.138428 121835.0 254.080734 109330.0 255.083755 23353.0 266.080383 23841.0 267.088226 77558.0 268.096558 273027.0 268.121765 5310.0 268.130493 5943.0 269.104095 115523.0 270.112305 17969.0 296.127747 154808.0 328.16983 5055.0 358.180603 40861.0 359.187408 632384.0 360.194855 266919.0 386.174561 4153909.0 388.226593 290074.0 388.283783 8715.0 403.176086 39275.0 404.180145 51774.0 432.216187 3313832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122970 PEPMASS=431.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxyl ate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO4/c1-4-8-19-11-13-20(14-12-19)32-16-15-28-18(3)25(27(30)31-5-2)23-17-24(29)21-9-6-7-10-22(21)26(23)28/h6-7,9-14,17,29H,4-5,8,15-16H2,1-3H3 INCHIAUX=UXIGENDQYKDEMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122970 SCANS=20535 89.052017 2834.0 90.976723 39754.0 91.054169 5456.0 93.070259 2871.0 93.714546 2915.0 105.069778 4046.0 107.049232 4185.0 107.744766 3032.0 121.06488 5742.0 125.498787 2667.0 133.064606 20409.0 158.292831 3068.0 165.07016 3431.0 167.072662 14215.0 180.080902 6211.0 181.088333 42556.0 182.096146 58312.0 192.080338 5919.0 194.096466 15489.0 195.067291 7141.0 195.103836 15634.0 196.075806 98557.0 196.111313 56437.0 197.084106 30129.0 197.115738 6270.0 198.090149 3503.0 199.062714 4635.0 207.067734 22968.0 208.075699 96360.0 209.083405 292292.0 210.091248 639725.0 211.094223 15257.0 221.083725 12442.0 222.054733 15291.0 222.091125 106441.0 223.062363 88394.0 223.098953 353908.0 224.068466 6465.0 224.10643 80949.0 225.075974 3813.0 225.110764 16154.0 226.085449 22089.0 226.951508 25575.0 236.070602 74943.0 237.114532 5246.0 238.084732 7075.0 238.090652 8906.0 238.122391 212650.0 239.090393 4303.0 240.065048 37574.0 241.073334 20062.0 249.078354 7203.0 250.086212 117884.0 251.089081 26376.0 254.080856 289732.0 266.080994 31765.0 267.088043 47345.0 268.09552 42980.0 269.103241 17821.0 282.112366 85197.0 296.12735 3519.0 330.147308 3724.0 353.929535 3214.0 358.175995 15885.0 384.160889 4646.0 385.162415 68198.0 386.176483 3303.0 387.217102 4251.0 403.17627 4934.0 431.208435 1452827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122971 PEPMASS=430.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxyl ate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO4/c1-4-8-19-11-13-20(14-12-19)32-16-15-28-18(3)25(27(30)31-5-2)23-17-24(29)21-9-6-7-10-22(21)26(23)28/h6-7,9-14,17,29H,4-5,8,15-16H2,1-3H3 INCHIAUX=UXIGENDQYKDEMD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122971 SCANS=20536 55.162659 2622.0 69.655159 2628.0 74.695602 2296.0 76.358223 2618.0 92.382156 2794.0 109.107277 2375.0 135.081406 3333.0 194.061127 70958.0 194.081467 2651.0 195.068741 66939.0 208.199692 12322.0 210.056717 3999.0 212.07196 2987.0 223.063858 31339.0 226.051575 5613.0 238.051025 32748.0 239.058701 32563.0 267.090057 274220.0 430.135071 4224.0 430.202087 108236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122972 PEPMASS=329.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxylic aci d CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC INCHI=InChI=1S/C17H16N2O5/c1-7-13-15(14(17(21)22)8(2)18-7)9-5-11(23-3)12(24-4)6-10(9)19-16(13)20/h5-6H,1-4H3,(H,19,20)(H,21,22) INCHIAUX=AJNOEQYSEAIMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122972 SCANS=20537 51.245529 3782.0 66.75235 5073.0 82.409187 4485.0 84.216858 3716.0 92.391541 3890.0 98.984001 69587.0 102.293221 3484.0 118.669952 4360.0 133.318451 3688.0 174.991348 5721.0 179.661148 4082.0 183.092178 5273.0 184.099274 17969.0 185.424957 4337.0 189.361816 3704.0 196.099228 36038.0 199.086609 4192.0 200.069748 4142.0 200.093201 4126.0 201.064468 7987.0 202.073776 8355.0 208.884201 4245.0 209.070389 6856.0 211.086105 29369.0 212.093948 447401.0 213.101685 25640.0 213.664871 3672.0 215.081223 8391.0 222.702179 5000.0 223.086166 103293.0 224.093994 6685.0 225.065323 7098.0 225.102814 30776.0 226.891998 3656.0 227.080734 65344.0 228.088394 7374.0 229.099396 4916.0 231.074265 4145.0 237.065247 7080.0 239.080978 86614.0 240.089081 61515.0 241.096603 479154.0 243.076279 19212.0 244.083832 6061.0 249.064255 6801.0 250.073959 4581.0 251.081085 59118.0 252.088669 9397.0 253.060287 25300.0 253.09436 32029.0 255.075714 293905.0 256.083618 153068.0 257.090942 31519.0 265.06073 5992.0 266.06778 5264.0 267.075684 319728.0 268.083374 45067.0 269.091431 1290152.0 270.09906 45006.0 271.07077 68120.0 272.077759 7377.0 279.075775 7656.0 280.083679 81920.0 282.062775 5764.0 283.070496 51732.0 283.107483 15272.0 283.91983 4331.0 284.078217 16134.0 285.086304 4196258.0 286.093842 35207.0 295.070129 43277.0 296.078522 8697.0 297.086121 519538.0 299.06543 392180.0 300.073181 642746.0 311.065277 22410.0 311.101746 71354.0 313.080933 4255501.0 314.088531 744805.0 327.572845 5362.0 329.112244 8948415.0 330.662781 7151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122973 PEPMASS=327.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxylic aci d CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC INCHI=InChI=1S/C17H16N2O5/c1-7-13-15(14(17(21)22)8(2)18-7)9-5-11(23-3)12(24-4)6-10(9)19-16(13)20/h5-6H,1-4H3,(H,19,20)(H,21,22) INCHIAUX=AJNOEQYSEAIMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122973 SCANS=20538 56.595242 2119.0 73.172523 2348.0 77.609909 2445.0 82.421638 2864.0 92.406357 2547.0 102.948349 3409.0 103.919823 2487.0 146.938522 2995.0 180.139145 2505.0 190.928467 4570.0 209.073273 3319.0 210.079422 37585.0 223.087387 348890.0 225.066864 4360.0 225.103622 13966.0 238.074799 19017.0 239.082687 5254.0 251.082108 11193.0 253.097794 73093.0 253.126556 3335.0 258.22403 2363.0 268.086151 2579.0 270.063782 10405.0 283.108673 69909.0 283.142395 2916.0 308.777924 2299.0 327.098419 13530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122974 PEPMASS=655.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxylic aci d CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC INCHI=InChI=1S/C17H16N2O5/c1-7-13-15(14(17(21)22)8(2)18-7)9-5-11(23-3)12(24-4)6-10(9)19-16(13)20/h5-6H,1-4H3,(H,19,20)(H,21,22) INCHIAUX=AJNOEQYSEAIMOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122974 SCANS=20539 55.644138 2456.0 60.92292 2717.0 71.123306 2680.0 73.981117 3268.0 93.216057 2693.0 104.324654 3870.0 139.876099 3132.0 209.071823 4133.0 210.079605 23176.0 223.087753 353070.0 225.103943 3284.0 238.076096 31482.0 251.08197 4909.0 253.069641 4974.0 253.096985 36418.0 267.074921 3068.0 270.065247 13548.0 270.308655 3027.0 283.108887 148363.0 283.144684 5693.0 327.098694 151919.0 353.139252 2929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122975 PEPMASS=439.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}-3-[(3,5-dioxo(2H,4H- 1,2,4-triazin-6-yl))amino]propanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCNc2nnc(O)nc2O)ccc1OCc1ccccc1 INCHI=InChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+ INCHIAUX=KWQHHLRWJOKMAE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122975 SCANS=20540 53.220268 2564.0 55.018429 19693.0 55.029621 15883.0 56.01355 6855.0 65.039062 61897.0 70.040337 18252.0 72.044777 15383.0 84.019432 3490.0 89.301559 2643.0 91.054382 1961789.0 95.049217 11637.0 106.06559 4920.0 108.044823 5193.0 120.080559 5179.0 123.043617 4009.0 129.040604 44047.0 130.024734 30317.0 135.055161 6169.0 141.040665 732931.0 148.0392 17110.0 149.047333 13353.0 150.054855 179617.0 152.060364 3700.0 152.072388 3762.0 152.492035 3077.0 153.069916 35752.0 154.025665 29018.0 155.084778 2905.0 165.066833 13414.0 166.049423 5302.0 166.074051 13816.0 167.081711 52980.0 170.097565 4044.0 180.080338 27880.0 181.064682 14405.0 183.051239 144805.0 193.061157 4558.0 197.078659 22956.0 208.076202 6160.0 221.09198 38431.0 225.102753 6534.0 231.086929 29557.0 240.101639 36367.0 257.128113 678433.0 273.098816 11581.0 287.125397 4305.0 307.918365 3065.0 311.13858 159611.0 328.956543 3099.0 439.171539 151968.0 439.239563 5056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122976 PEPMASS=437.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}-3-[(3,5-dioxo(2H,4H- 1,2,4-triazin-6-yl))amino]propanamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCNc2nnc(O)nc2O)ccc1OCc1ccccc1 INCHI=InChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+ INCHIAUX=KWQHHLRWJOKMAE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122976 SCANS=20541 82.41037 3238.0 84.02018 315608.0 88.626244 2379.0 92.389801 3268.0 97.004478 3823.0 98.012672 2665.0 99.019867 3199.0 105.022522 2744.0 109.999458 5794.0 110.035881 11536.0 125.034714 4406.0 126.018127 11937.0 127.026337 359636.0 133.017151 162987.0 134.024963 38171.0 136.229324 2995.0 136.932785 2726.0 138.031158 20888.0 139.026215 15799.0 141.042114 4458.0 148.040695 110558.0 149.036194 26934.0 149.047897 2915.0 151.02681 5584.0 153.029984 2688.0 153.04248 31282.0 161.048492 6173.0 163.051025 10215.0 164.059067 26823.0 164.927811 9715.0 176.071548 15383.0 181.037277 40469.0 199.875565 2890.0 218.068161 3636.0 219.07811 4203.0 229.050522 3289.0 232.915527 3756.0 346.103485 204778.0 437.158234 272788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122977 PEPMASS=461.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}-3-[(3,5-dioxo(2H,4H- 1,2,4-triazin-6-yl))amino]propanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCNc2nnc(O)nc2O)ccc1OCc1ccccc1 INCHI=InChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+ INCHIAUX=KWQHHLRWJOKMAE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122977 SCANS=20542 52.93734 2542.0 68.423141 2915.0 76.699257 3099.0 81.04821 2476.0 91.054413 12723.0 104.272881 2839.0 112.94548 2813.0 142.722641 2691.0 163.022766 6265.0 170.631042 2730.0 205.032852 19383.0 263.832153 3215.0 333.120972 13204.0 351.783661 2960.0 369.095825 3364.0 370.099121 331123.0 461.153778 1895658.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122978 PEPMASS=875.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[3-methoxy-4-(phenylmethoxy)phenyl]-1-azavinyl}-3-[(3,5-dioxo(2H,4H- 1,2,4-triazin-6-yl))amino]propanamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CCNc2nnc(O)nc2O)ccc1OCc1ccccc1 INCHI=InChI=1S/C21H22N6O5/c1-31-17-11-15(7-8-16(17)32-13-14-5-3-2-4-6-14)12-23-25-18(28)9-10-22-19-20(29)24-21(30)27-26-19/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)(H,25,28)(H2,24,27,29,30)/b23-12+ INCHIAUX=KWQHHLRWJOKMAE-FSJBWODESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122978 SCANS=20543 61.870831 3408.0 66.751266 3997.0 76.100563 3605.0 84.02018 330930.0 93.399643 4036.0 94.700668 3332.0 97.040573 4560.0 105.02179 8960.0 110.035789 9188.0 126.018059 6742.0 127.026207 272933.0 133.017075 191339.0 133.028061 8155.0 134.024506 33742.0 136.039993 4385.0 138.031189 18424.0 139.026169 16285.0 148.040482 105552.0 149.035767 21644.0 151.026184 5490.0 153.042053 24463.0 161.048874 9110.0 163.051773 3811.0 164.059723 20523.0 176.072418 9262.0 177.454514 4499.0 181.036819 31575.0 192.655029 3616.0 196.048615 5199.0 210.856247 3409.0 245.49762 3789.0 246.052307 4596.0 267.018158 3933.0 337.951965 4530.0 346.103607 143060.0 437.158386 624319.0 673.857483 5655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122979 PEPMASS=370.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)ace tamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccc2c(c1)OCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-8-11-5-6-14-15(7-11)25-10-24-14)9-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-7H,8-10H2,(H,19,22)(H,20,21,23) INCHIAUX=OETJRLDELSOBBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122979 SCANS=20544 50.015659 14133.0 51.023281 27249.0 53.03904 31250.0 65.039177 3719.0 66.439468 3473.0 67.054459 6208.0 71.039093 3676.0 73.940239 4169.0 77.038681 78082.0 79.054482 301180.0 81.033691 13920.0 82.386337 3118.0 95.049301 38776.0 104.049408 24455.0 104.773163 3155.0 105.033333 163926.0 105.044693 14925.0 107.049271 12203.0 108.418091 3235.0 132.044327 2226416.0 134.637665 6227.0 135.0439 8888814.0 135.451233 6570.0 150.054779 543747.0 152.070129 42154.0 162.000214 18221.0 191.027054 543414.0 219.021942 3126078.0 240.351944 4906.0 286.424774 3991.0 370.084808 161157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122980 PEPMASS=368.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)ace tamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccc2c(c1)OCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-8-11-5-6-14-15(7-11)25-10-24-14)9-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-7H,8-10H2,(H,19,22)(H,20,21,23) INCHIAUX=OETJRLDELSOBBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122980 SCANS=20545 50.371132 2439.0 50.953449 2581.0 57.975239 64732.0 61.714359 2360.0 63.48114 2101.0 66.737587 2894.0 74.886276 2425.0 82.393349 2673.0 93.034409 16730.0 104.280602 3030.0 104.916397 2658.0 116.038071 4148.0 117.046066 33885.0 118.029732 4189.0 120.045036 13011.0 121.029427 15007.0 123.045486 3100.0 142.040543 12853.0 145.040817 163088.0 147.055878 3860.0 148.040543 13649.0 150.056351 23979.0 157.040802 2927.0 159.04393 24702.0 160.051819 238134.0 161.036636 21843.0 170.036255 6165.0 172.051788 35880.0 175.051422 36473.0 176.0047 19836.0 176.996353 4613.0 177.012848 85223.0 189.012573 33280.0 190.038223 17661.0 191.02858 112105.0 199.600723 3676.0 216.351013 3154.0 217.007477 16870.0 223.088806 2668.0 249.067627 14208.0 264.078125 11790.0 266.092987 4938.0 272.802582 3063.0 276.077545 9970.0 292.072998 11003.0 294.088654 882943.0 333.445709 3013.0 334.082764 6363.0 358.96936 2882.0 368.071106 170062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122981 PEPMASS=392.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethyl)-2-(4-hydroxyquinazolin-2-ylthio)ace tamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=NCc1ccc2c(c1)OCO2 INCHI=InChI=1S/C18H15N3O4S/c22-16(19-8-11-5-6-14-15(7-11)25-10-24-14)9-26-18-20-13-4-2-1-3-12(13)17(23)21-18/h1-7H,8-10H2,(H,19,22)(H,20,21,23) INCHIAUX=OETJRLDELSOBBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122981 SCANS=20546 57.276131 2724.0 57.46463 2523.0 59.84156 2495.0 62.991859 2133.0 66.7304 2827.0 79.054161 2870.0 92.360298 3206.0 118.633904 2948.0 126.773872 2374.0 130.700363 2419.0 135.043961 82014.0 212.515488 4310.0 241.003922 154329.0 241.031784 5356.0 246.018402 4270.0 318.086273 3998.0 392.066895 2099979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122982 PEPMASS=402.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCRIS 2382 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1Cc2c(Cl)cc(C(O)=NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15?/m1/s1 INCHIAUX=RWQKHEORZBHNRI-INHVJJQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122982 SCANS=20547 51.384491 2441.0 61.01136 2389.0 65.091408 2795.0 68.561363 2523.0 83.328583 2546.0 92.401443 3245.0 103.603897 2873.0 105.713097 2680.0 118.066032 11541.0 119.048714 3376.0 123.000381 36410.0 129.010788 3363.0 131.050232 3539.0 133.065979 4551.0 147.044617 13758.0 159.045319 4858.0 164.071609 4196.0 166.990067 758759.0 167.024918 15054.0 169.041946 5090.0 175.039581 12226.0 209.855972 11831.0 209.995758 23401.0 211.016357 233933.0 231.053314 5666.0 239.0112 13412.0 249.020844 3770.0 254.021713 27370.0 270.069092 12477.0 276.102203 4406.0 278.117889 2773.0 304.094818 4089.0 314.058258 61967.0 314.095032 6214.0 322.107239 12116.0 340.071045 11104.0 344.484131 3211.0 358.0849 437551.0 366.127716 2854.0 402.074646 561511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122983 PEPMASS=404.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCRIS 2382 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1Cc2c(Cl)cc(C(O)=NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15?/m1/s1 INCHIAUX=RWQKHEORZBHNRI-INHVJJQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122983 SCANS=20548 51.627892 2488.0 54.439121 2878.0 58.539848 2630.0 67.470413 2419.0 68.14254 3061.0 73.957031 3438.0 74.416618 3049.0 78.855324 2978.0 80.749786 2800.0 95.27874 2630.0 102.046272 47851.0 103.054108 16529.0 120.080719 133850.0 129.033066 3583.0 130.041077 3224.0 131.049118 3483.0 137.015213 152232.0 158.036423 3949.0 165.01001 162822.0 175.038757 12280.0 183.020111 5578.0 193.004913 359334.0 194.984863 9705.0 211.015381 432347.0 220.99968 81401.0 239.010162 1479864.0 257.020691 1236094.0 297.03067 4924.0 341.056824 172310.0 358.083344 585626.0 366.77594 3605.0 386.077271 20316.0 404.088409 79300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122984 PEPMASS=426.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCRIS 2382 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1Cc2c(Cl)cc(C(O)=NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 INCHI=InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15?/m1/s1 INCHIAUX=RWQKHEORZBHNRI-INHVJJQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122984 SCANS=20549 69.784142 2289.0 75.122002 2539.0 80.834831 2496.0 82.401756 3217.0 101.681824 2873.0 104.287682 3177.0 113.992889 2706.0 120.080254 5026.0 140.926956 2773.0 143.186874 2470.0 155.326187 2751.0 175.445526 2682.0 184.24382 3362.0 224.304596 2670.0 234.220367 2734.0 248.343063 2653.0 260.992126 1363142.0 279.002808 99150.0 289.681824 2710.0 302.019165 3475.0 337.177124 2966.0 426.070465 685668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122985 PEPMASS=303.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+/-)-Taxifolin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H INCHIAUX=CXQWRCVTCMQVQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122985 SCANS=20550 57.034119 484567.0 63.023579 19528.0 64.999496 5487.0 65.002983 101114.0 66.740143 2944.0 67.018448 6104.0 68.997726 5039.0 73.952797 4004.0 80.165672 3120.0 81.034409 35895.0 83.013733 208233.0 83.019348 7543.0 85.029266 11975.0 88.958801 3389.0 93.034576 33093.0 93.196617 3111.0 95.013817 25149.0 95.050079 3489.0 105.034492 15826.0 107.013908 98516.0 107.05072 3365.0 108.021767 26711.0 109.02948 96598.0 110.000931 4084.0 111.00885 34482.0 119.050362 13352.0 121.029556 66914.0 122.037292 16911.0 123.008743 12260.0 123.034866 6820.0 123.045189 252223.0 124.016533 68109.0 125.024399 2653275.0 130.016525 3577.0 130.041367 3520.0 131.050568 6398.0 132.021301 4523.0 133.029449 22541.0 133.066193 7834.0 135.04483 6045.0 137.024399 40380.0 139.040024 87402.0 143.050446 28078.0 145.028488 22472.0 145.06572 14231.0 146.036942 31368.0 147.045212 63222.0 148.052399 4192.0 149.024399 153064.0 149.060608 7495.0 150.032166 265663.0 151.003632 263941.0 151.040024 279901.0 152.011505 104375.0 153.019287 167126.0 154.027344 5571.0 157.066437 3883.0 157.964798 3284.0 158.03688 5516.0 159.045013 22674.0 160.016296 11520.0 160.053329 6423.0 161.024475 30907.0 161.060623 43418.0 163.003708 7544.0 163.040009 13931.0 164.047775 16735.0 165.055756 50551.0 166.923965 3424.0 169.013885 19409.0 171.04512 62033.0 172.052963 12403.0 173.023727 24321.0 173.060684 19777.0 174.032227 117487.0 175.040039 436553.0 176.011169 17789.0 177.019302 446502.0 178.998611 193871.0 179.016632 5105.0 181.013992 41552.0 185.060699 28166.0 187.039917 19537.0 187.076538 6810.0 188.047928 71819.0 189.055603 125503.0 191.035278 12992.0 191.071136 4941.0 193.05072 95002.0 195.045242 3905.0 197.060333 14100.0 198.03241 18098.0 199.040115 217925.0 201.01947 101488.0 201.054764 4348.0 203.036102 3425.0 203.069962 3749.0 209.686508 13673.0 211.04155 4364.0 212.048111 6338.0 213.056091 46068.0 215.035477 19038.0 215.070984 10549.0 216.042709 31951.0 217.050613 210062.0 219.028915 7225.0 223.040863 3209.0 229.051559 4619.0 231.066605 26981.0 240.041885 3710.0 241.023651 5371.0 241.050705 104932.0 242.022034 6417.0 243.02951 26889.0 257.045807 21504.0 259.061096 128386.0 260.132568 3284.0 267.027374 4997.0 275.055939 147136.0 285.040466 1759850.0 303.050995 295958.0 303.081757 7285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122986 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+/-)-Taxifolin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H INCHIAUX=CXQWRCVTCMQVQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122986 SCANS=20551 50.24707 2665.0 53.03915 3737.0 55.018452 10376.0 61.67244 2360.0 65.038857 19106.0 67.01825 13627.0 67.054657 17492.0 67.721687 2527.0 68.997421 45319.0 69.033852 11779.0 85.947403 2444.0 89.039093 3078.0 91.026619 2327.0 93.033287 10566.0 95.049187 48495.0 97.028297 12221.0 105.033569 17308.0 107.049133 3832.0 111.008118 2692.0 111.043922 46006.0 115.05442 4053.0 117.069801 3007.0 121.028267 104608.0 121.037903 5306.0 123.0439 606903.0 123.116386 2826.0 127.038887 12871.0 129.069916 12357.0 133.028122 32040.0 135.008041 3024.0 135.043808 27380.0 137.023331 14795.0 139.03894 50690.0 139.051865 4600.0 141.069687 3530.0 145.064758 5269.0 147.044342 13426.0 149.023224 560451.0 150.031174 13573.0 151.038986 19876.0 153.018112 838364.0 154.025696 5817.0 157.064789 45345.0 160.052185 3440.0 161.023239 49721.0 161.059692 5936.0 163.03891 11448.0 167.033813 64065.0 167.04837 7491.0 171.043671 3437.0 175.03891 6399.0 175.075348 20181.0 179.034164 30161.0 183.508484 2843.0 185.05957 104682.0 189.054199 4070.0 195.02861 150691.0 203.033569 11342.0 203.070679 12117.0 206.231934 2705.0 213.054352 156594.0 217.050156 5516.0 231.064865 328712.0 241.048325 41336.0 258.05127 28750.0 259.059753 478283.0 263.904785 3635.0 269.043427 3707.0 287.054565 173951.0 305.06488 164422.0 305.158478 2968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122987 PEPMASS=607.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+/-)-Taxifolin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H INCHIAUX=CXQWRCVTCMQVQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122987 SCANS=20552 53.879189 2516.0 57.034069 12001.0 60.61311 2445.0 63.023281 2849.0 70.788452 2622.0 78.135727 2561.0 79.240334 2686.0 82.405983 2984.0 83.01368 3280.0 85.396477 2583.0 88.001617 3058.0 93.04657 3033.0 107.013832 4046.0 109.029381 4209.0 123.044937 4611.0 125.024231 105039.0 136.021805 2648.0 149.024231 5146.0 150.031921 3034.0 150.490448 3131.0 151.003372 19704.0 151.040237 6089.0 152.0112 5791.0 153.019196 13474.0 174.033127 4215.0 175.040176 13980.0 177.019348 24051.0 178.998749 4627.0 199.039886 5141.0 217.050644 3701.0 241.052124 3846.0 259.059204 3090.0 275.056519 3243.0 285.040253 68954.0 303.012421 3888.0 303.051178 84849.0 303.088959 5295.0 315.430664 2746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122988 PEPMASS=380.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZAPFVRABLRKGNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122988 SCANS=20553 55.52161 2457.0 59.013329 5858.0 73.314621 2411.0 79.971649 2317.0 90.034653 3815.0 92.050346 11117.0 105.25219 2624.0 106.927803 2412.0 110.041077 70542.0 113.72718 2527.0 115.054863 4302.0 116.050438 46903.0 118.029869 4781.0 127.289017 2566.0 128.050476 263744.0 130.066101 240944.0 130.745453 2441.0 142.029755 4465.0 142.065857 12776.0 143.061661 5235.0 144.045364 179508.0 144.081741 5852.0 146.061249 11360.0 146.960388 3433.0 156.0457 29976.0 156.069214 17342.0 157.053726 6146.0 157.07692 18370.0 158.048187 87782.0 158.061234 174227.0 160.040329 50195.0 169.07753 3723.0 172.040237 43640.0 174.056015 17712.0 174.956268 4362.0 176.07132 50524.0 181.362961 2710.0 182.04866 10184.0 183.093521 2985.0 184.040268 44265.0 195.0923 3792.0 197.109116 26582.0 199.123932 104801.0 201.103363 48066.0 202.051147 39510.0 211.219086 4841.0 211.239304 3006.0 213.103302 73760.0 214.087082 3126.0 215.118469 13812.0 219.092209 5117.0 223.34935 2602.0 229.09816 114752.0 231.114548 4320.0 237.901794 3480.0 243.113678 43462.0 245.093155 51331.0 247.087769 11015.0 260.313507 2522.0 269.093323 64271.0 275.07724 10175.0 275.108215 47226.0 295.056366 3399.0 295.088623 161843.0 360.135834 38639.0 380.141571 427146.0 391.98999 3265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122989 PEPMASS=426.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZAPFVRABLRKGNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122989 SCANS=20554 57.46146 2694.0 73.386902 2400.0 74.343407 2355.0 110.041298 25463.0 115.055313 2531.0 116.050613 15098.0 117.465652 2629.0 118.661911 3074.0 126.738907 2361.0 128.050674 67063.0 130.066132 65190.0 131.098083 2218.0 142.065964 2917.0 144.045288 45267.0 146.06102 3105.0 156.045639 5030.0 156.068985 3307.0 157.077347 5259.0 158.048309 34212.0 158.061356 56189.0 160.04039 4925.0 172.04039 14083.0 174.056366 4938.0 176.070892 17560.0 184.040512 14116.0 197.108749 10404.0 199.124084 34143.0 201.103409 5684.0 202.051025 13422.0 203.279785 2860.0 205.586075 2571.0 213.103226 34420.0 215.118484 3250.0 229.098618 28922.0 243.115204 4290.0 245.091461 3800.0 265.22049 2290.0 269.093445 16948.0 275.108826 3769.0 295.087585 16738.0 297.845032 2553.0 360.135132 4048.0 380.141388 328138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122990 PEPMASS=404.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZAPFVRABLRKGNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122990 SCANS=20555 85.565613 2846.0 92.371117 3017.0 104.278793 2630.0 130.065369 4334.0 132.044403 4541.0 144.357101 2933.0 157.965607 3595.0 160.66922 2519.0 271.110931 7534.0 296.515594 2729.0 386.126465 32957.0 404.137146 2334991.0 426.119629 3519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122991 PEPMASS=382.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=ZAPFVRABLRKGNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122991 SCANS=20556 61.79266 2565.0 72.0812 2788.0 81.27549 2788.0 86.060173 20877.0 92.373596 2985.0 118.513519 2793.0 118.644623 3711.0 128.049225 101380.0 128.059631 4013.0 130.065002 316394.0 133.052185 22806.0 144.044174 27957.0 146.05986 153324.0 156.044312 20567.0 157.075867 16261.0 158.059921 159452.0 172.944534 2488.0 173.070953 30259.0 174.054443 3054.0 186.054886 17909.0 187.123276 9443.0 199.049423 6337.0 201.066345 20523.0 208.782654 3417.0 208.801514 4430.0 215.118057 18481.0 226.140533 3811.0 231.112396 287479.0 243.112274 208461.0 271.106995 712376.0 284.138489 6431.0 291.149597 2782.0 350.193481 11054.0 382.220215 50130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122992 PEPMASS=397.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-trihydrop yrimidine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)N(C)C(O)=NC1c1cc(Br)c(O)c(OC)c1 INCHI=InChI=1S/C16H19BrN2O5/c1-5-24-15(21)12-8(2)19(3)16(22)18-13(12)9-6-10(17)14(20)11(7-9)23-4/h6-7,13,20H,5H2,1-4H3,(H,18,22) INCHIAUX=XEGCSRPOSDOXDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122992 SCANS=20557 52.281509 2305.0 65.28289 2250.0 73.967369 2787.0 78.918678 770609.0 80.916389 4946.0 90.93351 13255.0 91.106049 2591.0 104.305679 3108.0 123.317993 2466.0 158.001526 2742.0 164.214218 2669.0 185.932205 4079.0 212.943192 9757.0 216.991348 2877.0 339.010254 41832.0 354.034821 409256.0 397.040863 46073.0 403.602966 2745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122993 PEPMASS=398.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19F2N3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=GZAGPTKCDQNILD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122993 SCANS=20558 51.793758 2970.0 59.01321 7294.0 66.749908 2826.0 73.958008 4032.0 86.060677 7395.0 88.018929 5699.0 92.050217 11988.0 95.02961 14440.0 99.925468 4116.0 100.076347 14850.0 102.034729 3202.0 102.234253 2955.0 108.025284 13389.0 115.055649 21084.0 116.050636 147780.0 118.029617 11944.0 128.032578 182051.0 128.050598 542958.0 130.066284 543553.0 131.037323 4436.0 132.045151 6943.0 134.004517 3215.0 136.019913 19128.0 140.050613 30951.0 141.045578 13947.0 142.029495 6949.0 142.066437 28317.0 143.061798 12652.0 144.045547 567378.0 144.081467 19062.0 146.024307 10985.0 146.061127 20651.0 150.036224 5825.0 154.011093 4868.0 155.037827 47165.0 156.045654 64777.0 156.068787 35857.0 157.053543 11636.0 157.07724 45149.0 158.04808 181895.0 158.061035 358709.0 159.031738 4778.0 160.040497 92840.0 160.076172 4193.0 167.061401 6827.0 169.040115 23530.0 169.076797 12578.0 172.040451 115035.0 174.056335 38839.0 176.071716 89483.0 182.049377 24864.0 183.05632 7049.0 183.092453 18219.0 184.040329 85278.0 187.050232 6105.0 195.092682 15477.0 197.108566 62444.0 199.124161 169753.0 199.145172 6223.0 200.361984 3437.0 201.103287 94588.0 202.05101 78826.0 212.1409 3796.0 213.081604 6407.0 213.103439 152013.0 213.126541 5199.0 214.088531 3502.0 215.118042 25693.0 225.102554 3711.0 229.098129 235776.0 231.113113 4440.0 237.083649 49187.0 243.113983 73622.0 245.093903 87525.0 254.094589 3411.0 263.062531 5251.0 265.078339 145280.0 269.093201 123772.0 273.065155 4911.0 275.063934 13669.0 275.103546 93848.0 283.088226 7542.0 292.067017 6204.0 293.073212 349330.0 311.084259 13176.0 313.079468 256627.0 337.0625 15039.0 350.130829 20026.0 360.114441 3681.0 377.119965 3709.0 378.125946 605724.0 398.132111 1057537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122994 PEPMASS=444.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19F2N3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=GZAGPTKCDQNILD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122994 SCANS=20559 58.65778 2681.0 66.750122 3101.0 82.406731 2808.0 92.050858 3197.0 116.050362 22770.0 128.032318 37817.0 128.050461 94879.0 130.066177 94491.0 136.019897 4233.0 140.050323 5128.0 144.045456 105681.0 155.036774 4022.0 156.045349 11161.0 156.069275 11946.0 157.077087 10625.0 158.048309 53693.0 158.061264 89275.0 160.041077 4164.0 172.040955 24253.0 174.056351 5618.0 176.071716 35709.0 182.049347 3783.0 184.040741 21215.0 187.852051 2781.0 196.327621 2883.0 197.109299 18752.0 199.123993 42803.0 201.103363 3733.0 202.0513 18514.0 213.103485 64530.0 215.119095 5652.0 229.098007 65138.0 237.084106 5860.0 245.093292 3780.0 265.078156 48902.0 269.092285 23255.0 275.06546 3881.0 275.103668 4245.0 293.073364 36001.0 313.080444 19207.0 350.131012 10469.0 378.126129 69823.0 398.13205 569523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122995 PEPMASS=400.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19F2N3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=GZAGPTKCDQNILD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122995 SCANS=20560 53.002621 4430.0 61.482021 2472.0 70.065407 5244.0 72.081032 5512.0 79.872192 2796.0 86.060387 30285.0 92.378098 2268.0 116.487831 3255.0 128.038559 4741.0 128.049377 158041.0 130.065063 510562.0 133.052338 29378.0 144.044022 53804.0 145.075577 2890.0 146.059937 225795.0 155.059494 3827.0 156.044815 28218.0 157.051559 3197.0 157.075882 29069.0 158.059967 232371.0 171.684509 2632.0 173.070831 37149.0 174.054947 4945.0 183.053864 4115.0 186.054886 26227.0 187.123077 5292.0 199.050018 12219.0 201.065323 36180.0 215.117249 29340.0 231.112427 433762.0 243.112442 287061.0 254.126709 3949.0 271.107178 1107894.0 280.975708 3080.0 284.138977 23076.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122996 PEPMASS=422.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19F2N3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=GZAGPTKCDQNILD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122996 SCANS=20561 56.49271 2567.0 73.950981 2945.0 92.373428 2896.0 97.82225 2748.0 128.049103 2702.0 130.064774 6231.0 146.060333 5072.0 149.282883 2469.0 150.034378 12105.0 157.969879 3121.0 210.788452 3615.0 231.11264 3258.0 243.112885 5785.0 271.10733 12496.0 339.029907 3041.0 341.459869 3076.0 404.117706 17992.0 422.127808 2381975.0 436.606171 3710.0 442.113068 3333.0 444.1073 3931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122997 PEPMASS=422.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ILFXTFOFBZONOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122997 SCANS=20562 53.109539 3290.0 70.139893 3588.0 73.55098 3606.0 82.904984 3286.0 102.16497 3403.0 105.069572 6407.0 118.064987 14102.0 121.023956 3782.0 123.067459 7892.0 128.053864 3338.0 130.065033 59072.0 131.072861 5511.0 132.044098 5313.0 134.060516 3922.0 135.026581 8406.0 136.075867 6316.0 136.194061 3790.0 142.065994 3795.0 145.076126 31227.0 146.059708 6544.0 147.067032 8173.0 148.075623 18472.0 149.030624 4146.0 150.037216 26593.0 157.076035 31894.0 158.059296 33744.0 158.083847 8876.0 159.06781 23122.0 162.037109 355771.0 162.051849 11586.0 164.052917 50153.0 169.075989 26700.0 169.78096 4109.0 172.086563 99397.0 174.03714 17417.0 175.032715 48866.0 177.049088 4257.0 183.080887 5914.0 184.08609 33601.0 185.071121 20540.0 185.094528 26394.0 186.079102 5017.0 189.047989 312958.0 190.03183 371038.0 193.042938 162110.0 198.065933 33365.0 202.042908 75103.0 207.058868 8455.0 211.073807 22243.0 212.08168 1249609.0 213.089661 117434.0 216.058777 225681.0 217.042709 28018.0 228.058548 18165.0 230.03804 656111.0 237.076248 41586.0 238.084518 129254.0 239.038635 4482.0 239.091675 15710.0 243.069458 5603.0 244.053558 3730546.0 246.069794 5851.0 253.053726 33935.0 256.040405 21208.0 257.048737 316534.0 262.064148 125583.0 271.064362 2265341.0 299.059265 5059046.0 327.760651 4249.0 422.12442 20466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122998 PEPMASS=420.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ILFXTFOFBZONOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122998 SCANS=20563 50.464291 3386.0 50.777191 2775.0 53.260189 2674.0 57.975151 172122.0 65.014069 280929.0 65.9981 150603.0 68.013527 23692.0 69.009109 5156.0 73.598534 2788.0 80.23233 2874.0 92.025299 148691.0 92.373596 3261.0 93.009293 14841.0 94.247383 3466.0 95.979286 4328.0 96.986259 3637.0 108.045868 3528.0 131.061798 4939.0 135.031677 14060.0 136.204086 2976.0 151.010895 5079.0 155.061584 1547714.0 156.056442 26435.0 157.962097 3146.0 165.995743 3544.0 179.004898 15905.0 182.072388 74021.0 187.03389 38524.0 194.027893 69515.0 197.059311 117891.0 198.067368 40211.0 214.04277 10592.0 223.062729 6281.0 225.078217 1260323.0 228.023361 42167.0 230.040756 3580.0 236.070236 16653.0 237.078995 11083.0 241.073135 16384.0 243.143997 3919.0 255.009338 7723.0 255.034576 388668.0 256.04248 596885.0 257.050293 169644.0 269.050446 32451.0 271.065948 282024.0 297.045044 60035.0 314.104095 37872.0 330.100739 6949.0 331.106842 61109.0 346.130737 357303.0 407.162659 3360.0 420.113647 335101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010122999 PEPMASS=444.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ILFXTFOFBZONOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010122999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010122999 SCANS=20564 92.36824 3154.0 104.272873 2879.0 113.003616 2792.0 132.128876 2824.0 147.069489 3104.0 149.636917 3693.0 171.027435 50190.0 186.052475 3838.0 249.074585 6952.0 261.074097 14186.0 279.030518 229058.0 280.038666 49776.0 289.069763 12070.0 293.045868 27857.0 294.055145 43717.0 321.041107 52478.0 429.088867 4318.0 444.109497 5203520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123000 PEPMASS=841.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H19N5O3S/c1-13-7-9-14(10-8-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-15-5-3-4-6-16(15)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ILFXTFOFBZONOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123000 SCANS=20565 62.417881 3270.0 65.014122 14292.0 65.336288 3662.0 65.998421 5058.0 82.919212 3317.0 91.838577 3289.0 92.377808 3459.0 107.353813 3426.0 114.023651 3415.0 130.039108 3496.0 155.061295 69329.0 175.496506 3701.0 196.299103 4454.0 197.3535 3500.0 225.078812 36056.0 250.073517 3378.0 255.034744 7361.0 256.041901 26892.0 257.052246 4094.0 271.065308 5388.0 346.130981 16526.0 354.155975 3833.0 420.11322 66122.0 483.68689 3659.0 643.239563 3883.0 821.630371 3760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123001 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123001 SCANS=20566 61.291481 54206.0 79.624863 52962.0 82.39267 58412.0 84.969109 58636.0 103.054291 794766.0 117.058167 58490.0 130.065323 44334956.0 131.068756 234317.0 133.052155 76984.0 137.212585 55417.0 144.422211 52641.0 147.069244 48791.0 148.076172 52326.0 161.046692 61604.0 171.091553 309806.0 176.070801 3165774.0 189.173264 69620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123002 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123002 SCANS=20567 75.32328 44086.0 103.054588 906936.0 104.257973 55308.0 106.715027 49155.0 115.531143 48556.0 130.065216 48318868.0 131.068726 76360.0 136.177414 50582.0 176.070404 2965037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123003 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123003 SCANS=20568 53.383831 2575.0 63.023178 3109.0 77.038918 5773.0 78.997238 3665.0 85.38855 2602.0 97.007858 24480.0 103.054161 206703.0 106.991661 14296.0 117.057953 20987.0 118.689957 3561.0 125.002708 32570.0 128.049545 11050.0 129.056931 5082.0 129.682648 4079.0 130.065109 9486969.0 130.449173 6636.0 131.068451 36609.0 132.081284 4832.0 134.059692 3752.0 146.060364 3709.0 148.075653 13476.0 158.002487 4047.0 161.08374 4392.0 171.091629 16064.0 176.070496 619131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123004 PEPMASS=176.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123004 SCANS=20569 59.646721 22540.0 80.093353 25524.0 82.398087 24916.0 98.448647 21532.0 103.05452 394358.0 117.0578 24865.0 128.04985 22142.0 130.065201 20200994.0 176.014542 22186.0 176.070496 1397840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123005 PEPMASS=174.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=indole-3-acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123005 SCANS=20570 60.52898 1742.0 84.215813 1949.0 99.925812 2426.0 103.124046 2021.0 111.565048 2191.0 118.966263 29867.0 128.050278 37703.0 130.065994 278593.0 136.862656 2439.0 146.024963 2448.0 146.960938 53026.0 172.04068 10631.0 174.019119 2482.0 174.056549 10223.0 174.955826 3210.0 188.717239 1863.0 203.569702 2425.0 212.529724 2871.0 251.214447 1943.0 260.155762 2280.0 281.130524 1955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123006 PEPMASS=218.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-methyl-1,3-dioxobenzo[c]azolin-2-yl)acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O INCHI=InChI=1S/C11H9NO4/c1-6-2-3-7-8(4-6)11(16)12(10(7)15)5-9(13)14/h2-4H,5H2,1H3,(H,13,14) INCHIAUX=KKSJTNGNALMJSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123006 SCANS=20571 52.7873 1956.0 55.167229 2599.0 55.922642 2199.0 59.58136 2175.0 65.498398 2031.0 73.963928 2802.0 81.912247 2755.0 92.391197 2901.0 100.54612 2198.0 102.417427 2343.0 107.050537 2456.0 108.021278 3681.0 116.041313 3384.0 116.050583 86492.0 118.669884 2407.0 119.050262 37366.0 121.31398 2348.0 128.877533 3374.0 135.04451 3793.0 144.045105 2976.0 144.942352 2469.0 145.053619 10899.0 146.061096 157509.0 147.045212 47221.0 159.860306 37979.0 160.040466 59377.0 161.024658 8680.0 164.38501 2969.0 173.04866 27617.0 174.056152 765015.0 176.035187 8229.0 178.051132 207813.0 210.035385 4656.0 218.045944 24706.0 270.49646 2339.0 304.489349 2536.0 313.69458 2333.0 444.739777 2597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123007 PEPMASS=220.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-methyl-1,3-dioxobenzo[c]azolin-2-yl)acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O INCHI=InChI=1S/C11H9NO4/c1-6-2-3-7-8(4-6)11(16)12(10(7)15)5-9(13)14/h2-4H,5H2,1H3,(H,13,14) INCHIAUX=KKSJTNGNALMJSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123007 SCANS=20572 51.041969 2195.0 54.809608 1973.0 54.892448 1876.0 84.726807 2169.0 91.054321 11572.0 110.924843 2508.0 118.065063 3561.0 119.048714 11215.0 144.043915 4002.0 146.06015 8844.0 147.043854 56095.0 174.054794 734468.0 177.291656 2303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123008 PEPMASS=264.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-methyl-1,3-dioxobenzo[c]azolin-2-yl)acetic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O INCHI=InChI=1S/C11H9NO4/c1-6-2-3-7-8(4-6)11(16)12(10(7)15)5-9(13)14/h2-4H,5H2,1H3,(H,13,14) INCHIAUX=KKSJTNGNALMJSN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123008 SCANS=20573 61.373291 2286.0 68.131897 2067.0 73.964706 2682.0 82.885117 2111.0 102.955704 2113.0 111.139526 2330.0 118.673737 2541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123009 PEPMASS=389.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran- 3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H16N2O8/c1-2-26-18(23)14-13(10-5-3-4-6-11(10)20(24)25)16-15(28-17(14)19)12(22)7-9(8-21)27-16/h3-7,13,21H,2,8,19H2,1H3 INCHIAUX=CYOYVDVFHOPVJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123009 SCANS=20574 51.023479 6092.0 52.526451 2861.0 53.002911 3107.0 53.039131 5517.0 55.01836 35496.0 57.034012 7621.0 57.309361 2882.0 58.388821 2888.0 62.622101 2889.0 64.031281 14229.0 65.039017 14829.0 67.018242 234103.0 68.013634 4486.0 68.026337 4239.0 68.997482 34492.0 69.033684 5427.0 69.992653 3197.0 71.496147 2852.0 73.028893 4107.0 78.034203 7972.0 79.041603 4423.0 80.049744 5757.0 81.033752 4380.0 83.013046 54192.0 84.020912 4046.0 85.028648 61088.0 89.038757 18806.0 90.034042 17827.0 90.956879 3288.0 91.041763 14770.0 91.05442 4701.0 91.369217 3032.0 92.025612 17156.0 92.049477 35022.0 95.012756 13940.0 97.028236 17327.0 101.023323 66204.0 103.041901 23962.0 103.054268 7538.0 104.049362 56075.0 105.033401 21168.0 105.056953 3490.0 106.028519 5861.0 106.064827 8026.0 108.044312 15484.0 111.007362 16406.0 113.023048 13966.0 114.033836 91654.0 115.041328 6409.0 115.054604 36485.0 116.049469 92697.0 117.056847 15691.0 118.052429 8024.0 118.065086 15483.0 119.03656 7323.0 119.060539 6859.0 120.044327 111411.0 122.942009 3480.0 125.022926 5161.0 127.041992 10885.0 128.049408 55297.0 128.060623 8031.0 129.044662 22255.0 129.056473 5498.0 130.028809 93049.0 130.039413 8368.0 130.065063 34306.0 131.060226 28687.0 132.033234 10447.0 132.044281 189647.0 132.068115 4618.0 133.041687 3340.0 133.052063 28554.0 134.023056 4567.0 134.05983 30100.0 135.05513 20232.0 136.039291 124206.0 136.180664 3258.0 137.047012 19755.0 140.04921 29182.0 141.018143 44960.0 141.044693 56190.0 141.057281 11058.0 142.028564 18756.0 142.040649 5334.0 142.052597 48161.0 142.06514 30831.0 143.035568 22219.0 143.060349 90057.0 143.0728 6498.0 144.032257 7369.0 144.044235 102282.0 144.068329 5544.0 144.080597 5742.0 145.039871 6149.0 145.051819 12036.0 146.023788 29940.0 146.059891 31716.0 147.055588 19607.0 148.039062 35858.0 149.046951 6938.0 153.044678 25733.0 153.056808 10997.0 154.028824 17182.0 154.065308 34548.0 155.06015 29518.0 156.044464 38731.0 157.039474 43528.0 157.052521 15482.0 158.023438 4511.0 158.047165 17896.0 158.060242 26934.0 159.030746 37365.0 159.055267 90901.0 160.039261 149923.0 160.062195 7185.0 160.075989 6405.0 161.033844 14117.0 161.04744 16723.0 161.071243 5981.0 162.05452 39263.0 163.050049 16053.0 164.070816 7475.0 167.036148 21994.0 168.031601 21456.0 168.056931 13621.0 169.03949 244050.0 169.07579 21294.0 170.023178 15111.0 170.046829 21581.0 170.060135 81800.0 171.029877 4353.0 171.055542 73204.0 172.039276 68143.0 172.075363 6505.0 174.055298 7850.0 175.050247 11561.0 176.034042 7445.0 177.042053 37155.0 178.050278 19025.0 179.060303 86263.0 180.044174 4430.0 180.067993 21507.0 181.012573 4539.0 181.039078 6893.0 181.076996 3757.0 182.060272 13641.0 183.029877 5245.0 183.055435 14144.0 184.039001 5944.0 185.032898 86365.0 185.047348 16234.0 185.070892 6923.0 186.056427 39102.0 187.050232 59070.0 188.034744 68860.0 188.071625 6784.0 189.06514 5629.0 190.049805 23705.0 191.045029 3677.0 194.045731 9767.0 195.055466 13696.0 196.037201 6384.0 196.054825 4191.0 197.034149 69634.0 197.070511 17042.0 198.055054 47887.0 198.078995 22158.0 199.049149 58372.0 199.08287 3702.0 200.034012 13936.0 200.056473 4981.0 201.041794 7203.0 201.064255 4621.0 202.035812 12918.0 203.044922 14791.0 204.028854 19498.0 205.060257 7508.0 206.044205 12558.0 207.054916 14603.0 208.023087 4408.0 208.062073 39687.0 210.054733 20934.0 211.049377 7794.0 212.033234 12453.0 213.030258 3695.0 213.054779 16206.0 214.049957 37764.0 215.044662 58019.0 216.04451 5754.0 216.066132 11350.0 217.061752 4061.0 219.076645 6652.0 222.054764 13272.0 223.046066 4236.0 223.065277 4654.0 225.029587 15938.0 225.064789 6045.0 226.054016 26114.0 227.044998 5502.0 227.05687 3946.0 227.082047 4191.0 228.066772 25777.0 228.088654 4179.0 229.024246 3839.0 229.049454 7252.0 230.058746 42186.0 231.039627 6318.0 232.060547 54049.0 235.049896 120100.0 236.057648 278569.0 237.065674 13542.0 238.049789 35871.0 239.042496 4182.0 239.057083 4944.0 241.06015 4122.0 242.030716 7293.0 243.039993 81322.0 243.075989 19011.0 244.061295 35561.0 245.056107 5609.0 250.049896 29950.0 251.058426 25436.0 252.056442 4755.0 253.060455 241925.0 254.042892 55269.0 255.052933 37659.0 256.059875 23044.0 258.03891 5436.0 260.055054 51421.0 261.049744 5452.0 263.043976 4078.0 264.052551 521544.0 266.04361 7257.0 268.054321 26503.0 269.055206 14569.0 270.038422 6310.0 271.034332 5845.0 271.071014 6894.0 272.052765 30568.0 273.063141 5111.0 274.069458 5159.0 280.047455 15388.0 281.055267 306807.0 282.063873 124386.0 283.047028 277300.0 284.054749 12353.0 285.048126 6879.0 286.034424 5707.0 289.082214 6816.0 296.055237 5067.0 297.047424 6404.0 298.058258 106561.0 299.067108 573378.0 300.048981 64021.0 309.087158 11779.0 310.094482 17445.0 311.077972 13457.0 312.050537 4621.0 315.061981 7097.0 316.072418 27970.0 324.07663 4166.0 325.045044 119456.0 326.053802 18377.0 327.097443 19648.0 328.081543 12265.0 343.055298 103946.0 344.03656 7771.0 344.077789 7111.0 346.09256 14342.0 358.081421 4151.0 371.0867 361088.0 372.070679 20930.0 389.097198 382348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123010 PEPMASS=411.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran- 3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H16N2O8/c1-2-26-18(23)14-13(10-5-3-4-6-11(10)20(24)25)16-15(28-17(14)19)12(22)7-9(8-21)27-16/h3-7,13,21H,2,8,19H2,1H3 INCHIAUX=CYOYVDVFHOPVJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123010 SCANS=20575 50.45739 2389.0 54.7971 2680.0 56.965191 39772.0 72.757301 2978.0 73.938011 2523.0 81.260483 2791.0 84.954376 4413.0 84.959862 67348.0 86.024483 3188.0 93.350853 2562.0 93.358162 2765.0 102.970039 3838.0 114.175293 2745.0 170.581619 2571.0 187.038849 5143.0 238.04863 2973.0 249.736679 2827.0 265.02655 3263.0 266.030182 12572.0 304.044434 23655.0 305.030334 2947.0 317.079102 14988.0 321.046387 4796.0 335.091766 6204.0 345.075348 9914.0 351.070618 11378.0 363.085876 3118.0 365.037506 286122.0 394.077789 29910.0 411.079193 819207.0 429.10672 27671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123011 PEPMASS=387.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran- 3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C18H16N2O8/c1-2-26-18(23)14-13(10-5-3-4-6-11(10)20(24)25)16-15(28-17(14)19)12(22)7-9(8-21)27-16/h3-7,13,21H,2,8,19H2,1H3 INCHIAUX=CYOYVDVFHOPVJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123011 SCANS=20576 65.998154 349538.0 72.484161 2585.0 92.374512 2766.0 99.00901 2769.0 104.280411 2518.0 112.040413 236888.0 141.019379 19950.0 142.0298 2582.0 144.045517 5868.0 151.43573 2682.0 157.955338 2858.0 161.035095 8775.0 168.045258 5437.0 170.024536 3076.0 170.061554 5771.0 184.040756 5867.0 196.04039 3443.0 197.036072 2244.0 198.057343 4834.0 212.036026 4390.0 242.046234 5310.0 254.044098 3282.0 270.044617 2612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123012 PEPMASS=492.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=BSPBio_001473 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C INCHI=InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22-,23+,24+,25+/m0/s1 INCHIAUX=JJSYXNQGLHBRRK-RGPFZKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123012 SCANS=20577 57.03405 6309.0 59.013512 19481.0 66.034599 3291376.0 69.034157 3445.0 70.126404 3543.0 70.840141 3179.0 71.01358 8025.0 73.029488 24460.0 73.947952 4198.0 81.02169 7274.0 83.050133 12445.0 85.029312 29237.0 85.06575 16618.0 87.008797 12140.0 87.044861 26423.0 97.065819 7456.0 99.045097 5219.0 99.08149 36441.0 107.050598 5095.0 109.029694 16607.0 109.065559 18413.0 110.02475 4537062.0 111.045189 57545.0 111.081802 6302.0 113.024269 3799.0 113.060822 6941.0 121.06601 7129.0 125.06073 48473.0 127.076157 4139.0 129.055908 6760.0 129.423462 3657.0 130.9039 3504.0 135.081451 6012.0 136.052887 4691.0 136.192886 3313.0 136.204086 3936.0 137.060806 7947.0 139.039902 6471.0 139.076752 14234.0 141.092285 6637.0 149.060837 7342.0 149.097748 4939.0 151.039658 28976.0 151.07608 53797.0 151.112091 5430.0 152.047821 4337.0 153.056229 8106.0 153.09227 21032.0 154.027771 4899.0 157.051193 3939.0 163.07695 3975.0 163.112946 23188.0 165.055573 4491.0 165.127243 3701.0 167.108246 13443.0 173.060364 33936.0 175.076202 28653.0 177.09198 6995.0 186.069016 4507.0 187.076309 5510.0 189.091827 5628.0 191.107101 13854.0 193.086761 7021.0 193.123795 17517.0 205.086975 4901.0 206.095154 4833.0 207.103683 13979.0 209.720978 3357.0 209.745331 14358.0 215.108337 5183.0 219.103058 5443.0 221.081512 5790.0 233.121216 5428.0 239.092545 5493.0 312.134186 4175.0 327.159332 7466.0 345.172394 4934.0 363.181763 7432.0 381.192169 1702200.0 474.21228 15344.0 492.224701 576542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123013 PEPMASS=516.22 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BSPBio_001473 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C INCHI=InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22-,23+,24+,25+/m0/s1 INCHIAUX=JJSYXNQGLHBRRK-RGPFZKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123013 SCANS=20578 50.05294 2693.0 80.643211 3489.0 93.069687 3387.0 107.085419 11798.0 119.085678 3698.0 123.081039 3324.0 131.085251 3702.0 133.026169 18656.0 134.607513 2959.0 135.080719 3946.0 148.049118 20906.0 149.096558 4508.0 151.074799 3312.0 165.090469 2931.0 175.074081 4286.0 203.104782 3690.0 209.303162 7416.0 213.12558 3653.0 241.122971 3806.0 283.170593 3607.0 325.176575 3459.0 327.179688 3433.0 369.166321 38302.0 387.176941 157752.0 405.184509 35052.0 498.208557 64456.0 516.219727 3481343.0 534.230347 55642.0 538.355896 3561.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123014 PEPMASS=528.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=BSPBio_001473 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C INCHI=InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22-,23+,24+,25+/m0/s1 INCHIAUX=JJSYXNQGLHBRRK-RGPFZKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123014 SCANS=20579 66.034653 54887.0 69.562141 2281.0 92.378471 3040.0 95.298531 2786.0 104.287354 4081.0 110.024849 90250.0 136.212448 3107.0 152.67276 2718.0 154.276367 2684.0 210.370026 2377.0 238.725616 2499.0 325.608673 3205.0 381.191925 33264.0 492.224915 50702.0 520.483948 2647.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123015 PEPMASS=149.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-4-(methylthio)butyric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(O)C(=O)O INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123015 SCANS=20580 51.397789 66583.0 56.169029 69796.0 66.738213 67524.0 73.629082 64837.0 79.600304 74239.0 92.369141 89578.0 93.425652 67531.0 101.024544 524658.0 104.280273 79926.0 144.421844 73596.0 149.028 1231573.0 154.780334 73245.0 157.957932 84994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123016 PEPMASS=299.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-4-(methylthio)butyric acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(O)C(=O)O INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123016 SCANS=20581 52.56588 1932.0 52.598949 2116.0 55.335659 1997.0 55.942211 2102.0 57.03743 2249.0 82.39135 3121.0 104.276703 2722.0 108.924988 2031.0 149.027893 20238.0 154.163239 2029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123017 PEPMASS=511.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc(Br)c1O INCHI=InChI=1S/C25H23BrN2O3S/c1-2-31-21-13-15(10-16(26)25(21)30)24-23-19(27-17-6-3-4-7-18(17)28-24)11-14(12-20(23)29)22-8-5-9-32-22/h3-10,13-14,24,27-28,30H,2,11-12H2,1H3 INCHIAUX=IQQYFMUEUBWVGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123017 SCANS=20582 85.010811 88009.0 92.049622 33386.0 97.010567 54603.0 109.010551 83265.0 110.9897 5316.0 116.049019 6341.0 119.060364 42505.0 130.065002 246819.0 131.060013 9058.0 132.068268 10260.0 133.075821 322280.0 135.025574 9812.0 137.005432 412515.0 140.049606 10531.0 142.052139 6749.0 143.061111 13409.0 156.067734 57332.0 157.075851 2915167.0 158.083679 22741.0 159.077835 5792.0 159.091019 38952.0 162.030823 44890.0 163.020279 17060.0 166.064713 93016.0 167.072678 27670.0 167.110168 4201.0 169.075577 9163.0 170.059418 7454.0 170.083252 33479.0 171.055145 7132.0 177.065033 5564.0 182.083771 70837.0 183.091446 1424850.0 185.070618 4553459.0 187.08577 6260.0 190.062515 22754.0 193.075851 16545.0 194.059708 41112.0 194.08017 6675.0 195.091049 5644.0 196.062347 18679.0 197.070419 62044.0 198.078476 195579.0 200.953033 9341.0 211.086243 2293203.0 219.090897 10365.0 220.099625 7122.0 222.941208 5438.0 227.063263 76932.0 227.828171 5770.0 229.030991 4839.0 232.099121 7211.0 233.106873 30484.0 236.40741 5010.0 237.100021 5925.0 244.099915 10217.0 247.085144 6936.0 248.095001 7111.0 250.068451 5589.0 251.062714 23872.0 253.07869 193334.0 261.101837 105668.0 262.110199 25120.0 265.097687 8651.0 267.094055 34392.0 268.979095 8087.0 269.072479 23908.0 271.039978 7221.0 277.078552 161828.0 280.06662 7115.0 293.092529 8925.0 294.081238 6859.0 295.089325 11246615.0 296.403534 6931.0 303.072357 4573.0 328.99115 8314.0 330.864655 5051.0 353.994446 4886.0 355.005035 7788.0 371.00235 24606.0 378.996857 17332.0 403.115234 5626.0 431.141785 6652.0 511.067474 594031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123018 PEPMASS=509.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc(Br)c1O INCHI=InChI=1S/C25H23BrN2O3S/c1-2-31-21-13-15(10-16(26)25(21)30)24-23-19(27-17-6-3-4-7-18(17)28-24)11-14(12-20(23)29)22-8-5-9-32-22/h3-10,13-14,24,27-28,30H,2,11-12H2,1H3 INCHIAUX=IQQYFMUEUBWVGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123018 SCANS=20583 73.978943 5459.0 78.373108 4162.0 78.870277 4476.0 78.918617 5374758.0 80.916557 123745.0 82.995827 237971.0 104.324501 4166.0 108.02153 25715.0 109.029327 72327.0 117.045738 16852.0 118.695488 4099.0 121.02951 4478.0 123.044983 4785.0 130.053635 6265.0 131.061249 363104.0 132.033127 6209.0 133.030029 6983.0 139.041138 3398.0 143.061844 17895.0 145.040421 33355.0 146.961273 14121.0 157.040543 7095.0 160.01683 9352.0 162.042831 26680.0 163.05162 8807.0 167.061279 19046.0 174.955917 17842.0 183.056152 112974.0 185.931931 80136.0 186.939728 220096.0 186.958008 7929.0 195.055908 32320.0 196.062057 5426.0 197.072266 8145.0 198.940674 6402.0 203.018158 6082.0 205.07663 7870.0 209.071671 64975.0 211.947586 332806.0 212.955292 160286.0 213.870239 4255.0 214.971634 16188.0 217.077301 8320.0 220.064163 25261.0 225.049789 14809.0 233.072281 42265.0 234.079376 20581.0 239.065125 37283.0 240.986603 86498.0 245.071213 28648.0 246.079651 6270.0 247.088287 17506.0 248.058853 70304.0 249.048065 13971.0 251.06517 4297.0 259.087982 4341.0 261.067596 89185.0 262.075867 52327.0 263.064667 18403.0 269.026001 3768.0 270.079681 7894.0 271.088074 7791.0 273.067383 19521.0 275.084198 34419.0 276.054413 20046.0 279.059784 25886.0 280.068695 7123.0 281.076141 32973.0 285.064606 4760.0 288.091644 4510.0 289.063019 23018.0 290.069275 18745.0 291.060883 17620.0 293.075012 80712.0 293.108093 5953.0 293.185455 3890.0 297.069092 7901.0 298.076569 14718.0 299.082123 17937.0 303.078186 19511.0 304.914703 23013.0 308.039795 5147.0 312.088898 4992.0 315.074249 7156.0 321.102264 7225.0 325.08313 6252.0 325.511963 3999.0 337.966949 4784.0 340.991821 6370.0 347.948303 6827.0 348.95343 101321.0 353.076447 36018.0 354.085052 7768.0 354.972168 7505.0 355.092499 4339.0 357.069519 8676.0 367.10495 5100.0 368.988251 25419.0 371.086395 17005.0 372.093872 41131.0 373.102478 8968.0 378.000763 27291.0 379.008972 5756.0 381.069855 66874.0 382.078674 37086.0 383.084686 22004.0 399.080597 49670.0 400.087402 24797.0 401.095764 23241.0 407.039856 173937.0 411.116852 93004.0 428.023163 5065.0 429.026978 21028.0 429.125458 30169.0 457.052338 5294.0 462.003815 24172.0 463.01004 15843.0 479.006561 7809.0 480.000488 15183.0 481.015076 5255.0 491.043579 268786.0 509.053619 4175524.0 798.828308 4730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123019 PEPMASS=533.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc(Br)c1O INCHI=InChI=1S/C25H23BrN2O3S/c1-2-31-21-13-15(10-16(26)25(21)30)24-23-19(27-17-6-3-4-7-18(17)28-24)11-14(12-20(23)29)22-8-5-9-32-22/h3-10,13-14,24,27-28,30H,2,11-12H2,1H3 INCHIAUX=IQQYFMUEUBWVGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123019 SCANS=20584 59.45113 2499.0 66.468262 2601.0 66.759598 2928.0 210.412827 4709.0 231.459625 3176.0 326.913239 2900.0 533.049683 738993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123020 PEPMASS=555.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(2-thienyl)-2,3,4-trihydro-5H,10H,11H- benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc(Br)c1O INCHI=InChI=1S/C25H23BrN2O3S/c1-2-31-21-13-15(10-16(26)25(21)30)24-23-19(27-17-6-3-4-7-18(17)28-24)11-14(12-20(23)29)22-8-5-9-32-22/h3-10,13-14,24,27-28,30H,2,11-12H2,1H3 INCHIAUX=IQQYFMUEUBWVGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123020 SCANS=20585 78.918701 36520.0 92.413177 2846.0 131.061844 3051.0 142.077713 2541.0 330.743927 2745.0 371.92981 2640.0 509.053162 45437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123021 PEPMASS=424.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chloro-4-methylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)c(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-14-8-9-16(12-20(14)25)26-15(2)22(24(28)30-11-10-29-3)19-13-21(27)17-6-4-5-7-18(17)23(19)26/h4-9,12-13,27H,10-11H2,1-3H3 INCHIAUX=MFRFBIVUFSNZPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123021 SCANS=20586 53.540039 2430.0 59.04948 2837.0 73.951767 3066.0 91.396927 2618.0 114.975479 2594.0 126.045547 3336.0 136.2052 3412.0 158.594193 3084.0 165.785309 2766.0 166.065186 3137.0 185.659546 2828.0 223.062927 11435.0 234.01358 2758.0 235.955017 2629.0 241.087891 6527.0 242.096298 14572.0 256.111847 24740.0 257.11972 25282.0 266.036407 18231.0 266.097046 4804.0 267.104797 16963.0 268.112091 17872.0 269.081696 13696.0 270.09079 92672.0 277.06485 19120.0 280.052155 6613.0 280.540802 2662.0 282.091766 5144.0 283.098297 14066.0 284.070526 5776.0 284.106171 181664.0 285.113647 128436.0 292.086823 13888.0 298.085388 98143.0 302.072906 27719.0 304.050568 16971.0 305.059235 66515.0 312.1008 53775.0 313.108734 149397.0 313.139435 3318.0 319.074036 15391.0 320.082886 89424.0 332.047485 14616.0 333.053925 473652.0 348.077515 1804040.0 350.073059 5946.0 403.518311 3078.0 424.127869 24315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123022 PEPMASS=446.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chloro-4-methylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)c(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-14-8-9-16(12-20(14)25)26-15(2)22(24(28)30-11-10-29-3)19-13-21(27)17-6-4-5-7-18(17)23(19)26/h4-9,12-13,27H,10-11H2,1-3H3 INCHIAUX=MFRFBIVUFSNZPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123022 SCANS=20587 52.0536 2619.0 66.756081 2249.0 73.94561 2506.0 76.184418 2451.0 82.389313 2258.0 136.200821 2652.0 139.054382 2873.0 140.349945 2395.0 147.043243 3320.0 149.023407 4490.0 177.054214 3234.0 189.378433 2605.0 237.034943 4740.0 348.078156 2998.0 395.331635 3297.0 400.141449 4137.0 446.111237 484737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123023 PEPMASS=422.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chloro-4-methylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)c(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-14-8-9-16(12-20(14)25)26-15(2)22(24(28)30-11-10-29-3)19-13-21(27)17-6-4-5-7-18(17)23(19)26/h4-9,12-13,27H,10-11H2,1-3H3 INCHIAUX=MFRFBIVUFSNZPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123023 SCANS=20588 60.810162 2499.0 66.458038 2253.0 69.800941 2133.0 72.267059 2250.0 73.964302 2770.0 104.303391 2598.0 108.86602 2396.0 118.674133 3149.0 149.016235 27681.0 194.06073 59865.0 195.05191 2354.0 195.068115 17691.0 200.069611 2547.0 212.071136 3406.0 212.249969 2800.0 222.056839 3686.0 223.065628 3911.0 229.857574 2648.0 238.051254 13686.0 239.058334 4440.0 254.579727 3093.0 266.08429 5278.0 268.077576 3446.0 269.083801 28431.0 297.100677 54660.0 304.053375 22640.0 305.06076 22276.0 306.071075 4722.0 319.076416 12411.0 332.047119 14238.0 349.0513 2792.0 376.071564 4680.0 407.092926 87677.0 422.116394 338798.0 436.577789 2955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123024 PEPMASS=468.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chloro-4-methylphenyl)-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(C)c(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C24H22ClNO4/c1-14-8-9-16(12-20(14)25)26-15(2)22(24(28)30-11-10-29-3)19-13-21(27)17-6-4-5-7-18(17)23(19)26/h4-9,12-13,27H,10-11H2,1-3H3 INCHIAUX=MFRFBIVUFSNZPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123024 SCANS=20589 92.385918 3734.0 120.2136 2338.0 128.317871 3019.0 312.065155 3102.0 422.117188 10254.0 439.112488 2800.0 467.976593 3670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123025 PEPMASS=640.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(O)nc(N=C(O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43) INCHIAUX=RMQXDNUKLIDXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123025 SCANS=20590 54.594921 4137.0 71.04921 10719.0 91.054047 27262.0 110.034264 18907.0 113.771156 5924.0 121.064507 67125.0 124.964233 4331.0 128.04509 11160.0 128.060608 5677.0 135.029572 65808.0 135.042725 15834.0 141.069336 27350.0 145.064209 30233.0 152.056366 1825346.0 152.747986 5306.0 153.026642 5789.0 153.040527 153515.0 154.024307 23479.0 157.929443 6395.0 162.041519 6690.0 165.069748 277354.0 166.076736 7126.0 167.048996 5752.0 167.085251 55718.0 169.063934 7957.0 180.056824 648946.0 181.064316 10494.0 182.07251 91071.0 183.080276 165105.0 193.076309 39914.0 195.080322 3480002.0 202.076645 46979.0 204.087677 169137.0 210.067307 536642.0 211.074829 33928.0 213.090576 26106.0 215.084549 35921.0 217.101028 116143.0 222.098297 1322414.0 225.090744 1224882.0 226.077316 7137.0 227.085281 35226.0 228.093002 173129.0 229.100922 333211.0 231.079041 7776.0 232.08725 9885.0 234.102631 6895.0 239.084961 53049.0 240.093079 49251.0 241.100891 90097.0 244.08728 74707.0 245.095673 558411.0 246.103989 7157.0 247.111008 5277.0 255.079437 37076.0 256.087311 117604.0 257.06485 7865.0 257.095276 173355.0 258.102356 31947.0 259.111359 382015.0 260.088409 11983.0 260.119049 321294.0 269.09198 4817.0 271.111267 381970.0 272.11908 131343.0 273.090729 142776.0 273.124939 7552.0 275.105499 19573.0 287.105927 120362.0 288.113983 731543.0 301.121368 9109.0 301.777679 13026.0 302.127777 8539.0 303.137451 11186169.0 304.505219 11113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123026 PEPMASS=638.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(O)nc(N=C(O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43) INCHIAUX=RMQXDNUKLIDXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123026 SCANS=20591 62.28981 2941.0 63.063789 2996.0 66.009758 26590.0 77.295914 3172.0 82.040894 25280.0 82.392807 3425.0 90.010193 4703.0 102.372429 3622.0 106.028526 27522.0 106.041008 7251.0 107.0364 100007.0 108.020447 134274.0 111.056557 27421.0 120.318687 3290.0 121.015938 4108.0 121.051857 4666.0 126.030983 164693.0 132.031296 13913.0 133.015686 676921.0 133.05191 13123.0 134.036057 51182.0 149.034241 46994.0 150.042191 990064.0 151.025909 4073.0 156.052902 3480.0 159.031311 4761.0 160.052002 4693.0 164.057968 73346.0 176.0578 196042.0 188.046555 15956.0 204.052185 4776.0 220.08403 92883.0 230.067886 3656.0 264.073517 3028.0 273.092682 19495.0 296.841248 3548.0 568.220825 385986.0 638.263306 800083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123027 PEPMASS=662.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(O)nc(N=C(O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43) INCHIAUX=RMQXDNUKLIDXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123027 SCANS=20592 64.966263 3110.0 66.284111 3598.0 66.731949 4041.0 70.694519 3545.0 70.892181 3200.0 82.384598 4074.0 85.492241 2793.0 92.362213 4266.0 118.633369 3405.0 143.419067 3473.0 152.062302 7858.0 156.658447 3171.0 165.069458 15072.0 174.038559 30583.0 179.790833 3927.0 180.041245 3685.0 180.056046 31431.0 183.080948 4781.0 195.080307 190429.0 210.067215 21669.0 210.374527 5427.0 225.090881 76978.0 228.09317 3475.0 229.100693 18855.0 244.080338 1960435.0 245.09613 22985.0 256.087921 5812.0 257.095856 7831.0 259.111755 18828.0 260.118927 17191.0 271.11145 18982.0 285.107758 13840.0 287.105682 3538.0 288.113129 40156.0 290.778168 3327.0 301.08316 3731.0 303.137634 732158.0 304.142761 3320.0 358.111633 36779.0 662.258057 760065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123028 PEPMASS=684.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(OCC2OC(n3cnc4c(O)nc(N=C(O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43) INCHIAUX=RMQXDNUKLIDXOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123028 SCANS=20593 57.59383 3186.0 60.531101 2814.0 63.792229 2585.0 69.071564 2815.0 73.945427 3176.0 115.142197 4802.0 133.015518 3295.0 145.146774 2745.0 150.042221 6879.0 207.791504 15086.0 291.618134 3299.0 303.434265 6022.0 399.920135 3485.0 412.639343 3474.0 530.206726 2859.0 592.39978 3183.0 638.261719 14922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123029 PEPMASS=422.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-11-23-22(28)18-13-21(27)25(19-10-5-4-9-17(18)19)14-20(26)24-16-8-6-7-15(2)12-16/h4-10,12-13H,3,11,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=SOMKWGOZQFRRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123029 SCANS=20594 51.775848 2038.0 52.327129 2287.0 58.95673 2157.0 59.33374 2242.0 69.418823 2689.0 70.864647 2185.0 104.291069 2290.0 106.06617 3088.0 128.050385 10375.0 130.066223 5623.0 138.652084 2632.0 139.495407 2281.0 144.0457 17947.0 158.061707 7884.0 184.040482 3656.0 203.666321 2277.0 210.495621 3588.0 210.517242 3888.0 213.103561 3942.0 229.098419 2688.0 291.114166 3452.0 342.249878 2588.0 376.166412 65842.0 405.384857 2323.0 449.843903 2426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123030 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-11-23-22(28)18-13-21(27)25(19-10-5-4-9-17(18)19)14-20(26)24-16-8-6-7-15(2)12-16/h4-10,12-13H,3,11,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=SOMKWGOZQFRRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123030 SCANS=20595 52.515362 2543.0 54.891392 2761.0 59.013279 4186.0 64.082893 2945.0 65.278152 2635.0 92.050018 5463.0 100.076447 4714.0 106.05854 5431.0 106.066116 121420.0 115.054817 23044.0 116.050407 62698.0 128.050323 294674.0 130.065918 267453.0 131.037476 6652.0 132.044983 21004.0 142.065811 13409.0 143.060822 4002.0 144.045166 413336.0 146.060852 29633.0 147.160095 2515.0 155.822189 2776.0 156.044983 24314.0 156.068726 17653.0 157.053055 3217.0 157.07666 22442.0 158.047836 103518.0 158.061066 175272.0 159.031845 3381.0 159.049286 4749.0 160.04007 92385.0 169.076706 4012.0 172.040176 68831.0 174.055496 17748.0 176.071106 49810.0 182.048904 11649.0 183.092133 4310.0 183.914825 2965.0 184.039993 103861.0 189.023254 4918.0 190.026718 4504.0 195.09198 6041.0 197.107849 30319.0 199.123734 111977.0 201.102936 69386.0 202.050644 37485.0 209.404129 6151.0 213.103256 93368.0 215.118713 20098.0 229.097977 141750.0 243.113449 62245.0 245.091309 75801.0 269.092743 60547.0 275.103394 77027.0 287.100708 3863.0 291.113739 345463.0 302.121246 3840.0 376.108795 21078.0 376.166229 317928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123031 PEPMASS=400.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-11-23-22(28)18-13-21(27)25(19-10-5-4-9-17(18)19)14-20(26)24-16-8-6-7-15(2)12-16/h4-10,12-13H,3,11,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=SOMKWGOZQFRRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123031 SCANS=20596 66.301933 2782.0 84.66481 2450.0 85.653664 2674.0 90.797829 2261.0 92.367653 3556.0 103.217537 2354.0 104.27536 3549.0 130.064697 4246.0 205.013885 2734.0 211.007278 5113.0 216.088364 3080.0 243.112823 4060.0 293.087769 3406.0 337.198395 3958.0 360.171143 3227.0 382.151886 23261.0 400.162292 2222181.0 418.173553 3971.0 422.145264 3749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123032 PEPMASS=378.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-11-23-22(28)18-13-21(27)25(19-10-5-4-9-17(18)19)14-20(26)24-16-8-6-7-15(2)12-16/h4-10,12-13H,3,11,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=SOMKWGOZQFRRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123032 SCANS=20597 66.739182 2543.0 70.065277 2800.0 70.731781 2193.0 73.949417 3154.0 86.06044 14059.0 92.373367 3278.0 93.036423 2340.0 118.065742 2468.0 127.241173 2818.0 128.049362 44787.0 130.064972 176011.0 133.052368 5639.0 144.044205 16268.0 144.080444 5488.0 145.084961 3323.0 146.05986 90551.0 156.044449 11330.0 157.076157 10416.0 158.05983 102740.0 162.92337 2715.0 173.070557 5620.0 175.741165 2536.0 183.056702 3008.0 186.054672 10086.0 187.123352 3611.0 199.050552 3677.0 201.065491 10066.0 202.274139 2535.0 210.579819 4992.0 214.672531 2589.0 215.117783 9585.0 231.112305 175792.0 240.232834 2477.0 243.112213 112257.0 243.139465 4605.0 255.242096 2631.0 271.106903 445366.0 284.138916 3785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123033 PEPMASS=516.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(2,6-dichlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)et hyl]indolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H23Cl2NO6/c1-33-22-11-15(12-23(34-2)24(22)35-3)21(30)13-26(32)17-7-4-5-10-20(17)29(25(26)31)14-16-18(27)8-6-9-19(16)28/h4-12,32H,13-14H2,1-3H3 INCHIAUX=XODNVPDPUWULBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123033 SCANS=20598 53.039059 91073.0 55.018349 8022.0 55.054611 4270.0 59.167542 2827.0 65.038971 38288.0 66.046852 16120.0 66.749008 2999.0 67.01815 3150.0 67.054573 14530.0 68.02581 4483.0 68.997643 3841.0 69.033707 6272.0 70.390297 2918.0 71.049316 6218.0 75.044411 6459.0 76.997429 3457.0 77.038872 3942.0 78.046707 12323.0 79.054482 210130.0 81.03373 156904.0 81.070137 93962.0 82.407547 3902.0 83.049294 6232.0 84.959511 4241.0 85.028587 5046.0 91.054497 11689.0 92.025597 6134.0 93.033333 11045.0 94.041389 33960.0 95.049294 53467.0 96.057053 106902.0 105.044571 4889.0 107.01239 3461.0 107.048973 13363.0 108.056839 42608.0 109.028191 32553.0 109.064774 147573.0 111.08036 45355.0 113.023079 18670.0 113.059593 35715.0 121.028236 34937.0 122.036133 123060.0 122.999123 4102.0 123.043633 7277.0 124.051819 216148.0 125.059097 5086.0 128.046646 40486.0 135.044403 4731.0 137.023193 66692.0 139.075272 338710.0 141.018463 50845.0 141.054916 3141.0 143.069809 7440.0 151.038895 65605.0 152.046707 449265.0 154.062958 23021.0 156.04158 76430.0 158.976151 260206.0 158.991226 7038.0 167.033463 4395.0 167.07045 4685.0 184.036194 33146.0 185.080521 27531.0 195.065094 3180078.0 195.776306 3925.0 200.004044 5763.0 207.992416 17426.0 211.096832 13689.0 243.698425 3186.0 303.191071 8290.0 303.228943 4972.0 304.029022 3575.0 306.007904 5302.0 326.722321 4012.0 327.997437 4033.0 330.005951 6491.0 352.115662 4016.0 464.425476 3203.0 468.151276 3520.0 470.090881 5431.0 498.085999 50467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123034 PEPMASS=538.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(2,6-dichlorophenyl)methyl]-3-hydroxy-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)et hyl]indolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C26H23Cl2NO6/c1-33-22-11-15(12-23(34-2)24(22)35-3)21(30)13-26(32)17-7-4-5-10-20(17)29(25(26)31)14-16-18(27)8-6-9-19(16)28/h4-12,32H,13-14H2,1-3H3 INCHIAUX=XODNVPDPUWULBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123034 SCANS=20599 57.396049 2976.0 72.248871 2620.0 72.767883 3006.0 79.054207 2682.0 82.405991 3496.0 83.796249 2833.0 92.38649 2785.0 97.437798 2653.0 110.728363 2704.0 112.911842 2675.0 118.566597 2975.0 118.66481 3336.0 148.446243 2839.0 158.975784 6070.0 160.9729 14755.0 162.970856 6223.0 195.063293 3829.0 205.498001 3829.0 233.077881 23141.0 327.989655 2147723.0 346.001068 26028.0 368.967041 5784.0 369.016144 90632.0 433.022675 3220.0 538.078857 645304.0 552.418091 3602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123035 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-8-16(9-7-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-10-4-14(2)5-11-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JGIBJERTZGFZMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123035 SCANS=20600 60.019951 2910.0 82.391502 3568.0 82.396584 3624.0 104.278351 3809.0 105.07 4901.0 106.064812 6319.0 113.685211 3080.0 118.065224 5661.0 124.199432 3525.0 130.06485 52143.0 131.072876 6881.0 132.08168 5673.0 134.059631 5401.0 145.076202 15344.0 148.07605 6928.0 150.036942 6558.0 157.075638 22257.0 158.059021 23576.0 159.067795 17729.0 160.075867 7433.0 160.57048 4335.0 162.036896 223268.0 164.052734 31129.0 169.076279 17944.0 172.086685 62346.0 174.036285 12483.0 175.032486 31476.0 184.086746 20853.0 185.07074 6894.0 185.094559 15021.0 189.047668 197725.0 190.031647 245842.0 193.042725 100437.0 198.065903 22434.0 202.042755 52415.0 211.074036 7798.0 212.081436 766259.0 212.336166 5771.0 213.089218 80529.0 216.058609 135904.0 217.042709 21777.0 227.093826 4130.0 228.057648 6616.0 230.037827 448125.0 237.077011 26147.0 238.084503 81478.0 239.09201 8083.0 243.066132 5612.0 244.053329 2461274.0 253.054321 26367.0 256.040955 12558.0 257.048523 204985.0 262.06366 95679.0 271.064087 1554036.0 299.05899 3366071.0 300.406036 4067.0 402.137207 5113.0 420.145233 27847.0 430.940094 3153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123036 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-8-16(9-7-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-10-4-14(2)5-11-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JGIBJERTZGFZMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123036 SCANS=20601 54.155781 2884.0 56.290161 2958.0 56.70293 3026.0 57.676929 2986.0 57.97517 172166.0 60.817909 2612.0 65.014122 228856.0 65.994087 4399.0 65.998138 127029.0 66.001907 6386.0 66.743584 3813.0 67.218193 3157.0 68.013893 22057.0 73.952164 3649.0 92.025421 134262.0 93.009331 16647.0 95.978531 4875.0 96.986359 6078.0 100.674103 3358.0 104.285782 3807.0 131.061569 3715.0 135.031281 6776.0 135.935593 3080.0 145.076324 5181.0 155.061432 1307811.0 156.056412 30509.0 158.060959 40842.0 164.054214 11301.0 177.907028 3084.0 182.072235 75084.0 187.033203 47988.0 192.048721 125393.0 192.068024 6159.0 197.059509 98206.0 198.067245 34094.0 214.042679 12519.0 223.063202 3676.0 225.078094 1260815.0 226.085831 6684.0 228.022644 36394.0 228.060791 4616.0 230.038315 4049.0 236.070526 19162.0 237.076385 9952.0 241.072968 18400.0 255.034561 371803.0 256.042328 500267.0 257.050018 258623.0 264.062317 3735.0 269.050629 41547.0 271.065979 78778.0 297.044739 64548.0 344.151184 78645.0 375.126221 4845.0 418.134003 613511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123037 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-8-16(9-7-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-10-4-14(2)5-11-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JGIBJERTZGFZMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123037 SCANS=20602 61.969372 3775.0 66.730164 4037.0 69.467567 3782.0 71.240219 3368.0 73.940857 3895.0 74.52739 3721.0 104.267181 3784.0 106.847839 3965.0 111.130852 3744.0 130.064957 23225.0 150.036514 5068.0 157.074539 12084.0 158.059387 8476.0 159.066681 4828.0 162.036972 109553.0 163.040359 4768.0 164.032684 8468.0 169.076218 5533.0 172.086502 40297.0 175.032349 19609.0 184.087402 5996.0 185.070908 5250.0 185.094345 4141.0 189.047806 94877.0 190.03157 101872.0 190.049698 6397.0 191.042618 5034.0 192.028 8414.0 193.042404 43135.0 198.066391 5496.0 202.042648 18999.0 208.459824 13121.0 212.08139 354374.0 213.088257 44948.0 214.087936 13922.0 216.058655 59082.0 218.053787 4062.0 230.03772 173642.0 231.04007 5782.0 232.034164 18267.0 237.077698 5682.0 238.084106 45503.0 244.053299 975781.0 245.056259 46213.0 246.048401 145721.0 249.07431 27432.0 253.052017 7960.0 257.048157 76852.0 259.044006 6919.0 262.063782 27794.0 271.064056 517009.0 272.067352 27661.0 273.061188 78598.0 279.030334 368883.0 280.037872 103843.0 289.069458 22438.0 293.046082 5903.0 299.058929 1425254.0 300.061493 71924.0 301.055969 220595.0 321.040619 48017.0 411.574615 4448.0 427.105743 6673.0 442.1297 8964190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123038 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123038 SCANS=20603 50.980579 3445.0 57.03413 6101.0 63.023708 64193.0 64.892776 3511.0 65.002983 385877.0 66.751961 3216.0 68.997978 5281.0 71.01342 6259.0 77.920113 3570.0 80.026451 3570.0 81.03463 7876.0 82.403526 4914.0 83.013718 234065.0 83.612427 3708.0 83.812019 3574.0 90.450996 3368.0 93.034523 152927.0 95.013611 5863.0 104.292183 3817.0 107.013908 721850.0 108.021881 40915.0 108.993233 6320.0 109.029411 5514.0 117.034691 24252.0 118.661346 5402.0 119.050247 1277281.0 121.029488 8112.0 125.024513 94393.0 131.014038 7287.0 133.029572 8907.0 135.009018 6103.0 136.016708 24075.0 137.024338 8010.0 143.049973 41933.0 145.029495 120106.0 149.023804 8403.0 151.003708 2243186.0 157.065994 4655.0 161.060699 50388.0 164.011734 24433.0 165.019318 103395.0 167.065475 4059.0 169.014084 46465.0 171.045944 4814.0 175.004105 34305.0 177.019302 154179.0 183.080872 6080.0 184.053146 5377.0 185.060776 81882.0 187.0401 100256.0 189.020325 3670.0 193.014847 15802.0 196.001236 47481.0 199.076324 8330.0 203.072128 14120.0 205.014313 7185.0 227.071274 112380.0 229.050354 43703.0 235.02507 20205.0 241.049881 5694.0 242.056046 4456.0 253.051529 5935.0 269.047119 23615.0 270.052521 4030.0 271.061371 754014.0 295.054932 3793.0 313.071533 47537.0 373.093292 35611.0 388.556061 3976.0 390.925537 3947.0 417.117126 6033.0 433.128662 4858.0 441.107086 6303.0 459.115509 484730.0 497.60318 3910.0 579.172485 2528089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123039 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123039 SCANS=20604 54.97184 2967.0 63.023708 28337.0 65.002876 204347.0 68.997787 4574.0 81.034172 5979.0 81.42292 3716.0 83.013618 128477.0 93.034409 75997.0 94.843452 3050.0 101.978363 3459.0 103.449142 2854.0 104.330513 3955.0 107.013763 415500.0 108.021713 18942.0 109.028793 4476.0 117.034447 6884.0 118.70488 3273.0 119.050102 733128.0 121.029381 5888.0 125.024101 50072.0 133.029236 3549.0 136.016541 17660.0 137.024292 14535.0 143.050003 19122.0 145.029282 62224.0 149.995865 3767.0 151.003479 1254298.0 157.066086 6944.0 161.060867 22354.0 164.011414 13165.0 165.019257 64100.0 169.013931 33616.0 175.004257 12392.0 177.018997 78413.0 179.658844 3125.0 185.060333 49589.0 187.039764 58347.0 193.014389 15571.0 196.002029 23968.0 199.075974 5107.0 203.070908 5441.0 227.071442 60598.0 229.050247 21940.0 235.024612 18328.0 269.04538 13643.0 271.060883 413003.0 282.139496 3103.0 292.125671 3419.0 313.072266 22831.0 335.253937 3391.0 339.070587 5336.0 352.392731 3040.0 373.092712 7403.0 417.120178 6033.0 459.114624 275205.0 579.171753 1419174.0 601.372803 3800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123040 PEPMASS=603.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123040 SCANS=20605 61.673359 2727.0 63.880798 3377.0 66.733452 3718.0 71.049339 4384.0 73.942543 2986.0 83.315331 3141.0 85.028442 12384.0 102.922997 3006.0 104.27198 3358.0 141.013855 3225.0 169.047409 3867.0 185.041885 7097.0 247.021454 3511.0 295.056366 22769.0 331.099762 253852.0 337.054535 14417.0 439.099213 12919.0 457.108887 77909.0 468.571136 3530.0 475.319427 3256.0 483.114471 5503.0 585.171997 4137.0 603.168091 3357337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123041 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123041 SCANS=20606 57.033951 43268.0 67.018517 3957.0 68.997131 3740.0 69.033897 32944.0 71.049477 209516.0 73.028587 3234.0 73.943542 5737.0 75.044296 6317.0 78.282623 2926.0 81.03363 6838.0 82.943901 2804.0 83.049294 12745.0 85.02858 232847.0 86.125542 2614.0 87.044121 4213.0 92.364517 3528.0 95.049133 6427.0 97.028107 5855.0 99.043068 3797.0 107.049316 6423.0 109.028397 3975.0 111.043823 6572.0 119.049072 19086.0 121.02858 11756.0 121.064842 4268.0 123.043938 17351.0 129.054535 64193.0 135.043976 16135.0 147.043991 114202.0 147.064957 17768.0 153.018158 227962.0 163.039261 5637.0 165.018204 46425.0 171.028625 52429.0 177.018402 20419.0 179.03363 7045.0 183.028381 24086.0 191.033722 38322.0 195.028641 140466.0 203.03334 12074.0 217.050888 3421.0 219.029129 47065.0 231.028564 17653.0 243.029007 3120.0 245.04393 18415.0 249.039246 5959.0 261.039368 14742.0 263.054077 16699.0 273.075226 276287.0 281.066437 6296.0 285.074951 27130.0 287.053986 3006.0 297.073486 20017.0 315.086304 64062.0 337.736755 3124.0 339.085602 46439.0 351.086853 4519.0 369.095734 4993.0 381.095947 24105.0 383.111237 35608.0 399.106079 16778.0 401.121185 15960.0 403.170074 3673.0 417.118744 38122.0 419.129974 13971.0 420.066925 3466.0 435.127136 19952.0 606.300049 3305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123042 PEPMASS=603.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123042 SCANS=20607 51.023071 2780.0 51.026649 2799.0 55.130249 2675.0 55.187809 2777.0 68.591743 2937.0 71.049477 12331.0 73.971672 3121.0 85.028473 5894.0 101.387589 3591.0 104.314537 4723.0 116.526619 3388.0 136.251907 2918.0 169.046524 4108.0 185.042252 7612.0 185.44342 3883.0 295.057159 28640.0 331.099335 255856.0 337.054535 7263.0 439.097931 4135.0 457.109589 85451.0 483.115021 6031.0 603.167725 2812928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123043 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123043 SCANS=20608 52.277649 2858.0 55.018211 3577.0 57.03392 42556.0 65.102921 2728.0 67.017967 11507.0 68.997177 4288.0 69.033852 27919.0 71.049492 230782.0 73.028763 6030.0 73.972656 3107.0 75.04451 12314.0 81.033417 7197.0 83.049133 11629.0 85.028587 271877.0 87.043869 7310.0 93.422974 2736.0 95.048897 5920.0 97.028191 5385.0 97.494377 2765.0 104.311996 4325.0 107.049149 12269.0 109.028648 7495.0 111.043716 12633.0 119.049011 25880.0 121.028061 16328.0 121.064537 3459.0 123.043968 16259.0 124.260658 2715.0 125.023209 4461.0 127.038567 3564.0 129.0177 3382.0 129.054611 66937.0 135.043732 16208.0 147.044067 127846.0 147.065002 14715.0 149.0224 2855.0 151.038528 3486.0 153.018082 239409.0 163.038818 11933.0 165.017624 43687.0 171.028687 70528.0 177.017944 28457.0 179.033157 4155.0 183.028717 42003.0 189.01738 4146.0 189.054947 3720.0 191.033112 41305.0 195.028625 173512.0 203.033554 16442.0 207.027451 4092.0 211.799179 3350.0 219.028397 54173.0 221.043793 4076.0 231.029846 24630.0 233.044159 3621.0 245.043533 26226.0 247.500198 2846.0 249.037277 5528.0 261.038757 16558.0 263.055237 21255.0 267.039612 3612.0 273.075317 314483.0 279.049591 4273.0 281.065491 3568.0 285.073792 17839.0 295.834839 3114.0 297.072998 18467.0 299.152405 3148.0 315.085999 57167.0 339.085968 55312.0 351.083862 7316.0 359.033539 2966.0 365.098785 12430.0 369.097137 6271.0 381.094635 11992.0 383.112396 34912.0 399.105835 24049.0 401.122772 10098.0 407.100372 3702.0 417.117554 40095.0 419.129333 15259.0 435.127167 18862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123044 PEPMASS=625.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123044 SCANS=20609 68.378883 2735.0 72.798042 2486.0 101.835098 3176.0 107.013641 3727.0 107.515228 2900.0 119.050102 11983.0 120.935867 2800.0 127.950829 3628.0 151.00351 25337.0 159.74884 3086.0 190.804504 3342.0 271.059814 10293.0 579.17511 41992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123045 PEPMASS=615.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=naringin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123045 SCANS=20610 56.367939 2550.0 63.8232 2466.0 65.0028 12248.0 83.013237 4466.0 92.407143 2967.0 93.034126 5433.0 97.358383 3001.0 104.121674 3142.0 107.01355 30874.0 119.050087 49189.0 120.476723 2574.0 125.024246 2767.0 151.00351 109801.0 165.019012 4737.0 167.187622 2903.0 177.018066 5930.0 221.860504 3987.0 248.256088 2821.0 268.699005 3215.0 271.061676 37747.0 287.507294 3008.0 302.386993 4235.0 307.213562 3157.0 330.454346 3107.0 351.785248 3509.0 379.94696 3220.0 431.499634 2987.0 459.116699 6609.0 579.171143 242637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123046 PEPMASS=438.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-{2-[(2-chlorophenyl)methoxy]ethyl}-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOCc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO4/c1-3-31-25(29)23-16(2)27(12-13-30-15-17-8-4-7-11-21(17)26)24-19-10-6-5-9-18(19)22(28)14-20(23)24/h4-11,14,28H,3,12-13,15H2,1-2H3 INCHIAUX=PVRRCMYKLFUTDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123046 SCANS=20611 57.087952 2579.0 61.910561 2639.0 64.101753 2445.0 69.491699 2732.0 70.056664 2521.0 74.500549 2751.0 89.038582 15720.0 98.999268 3528.0 104.204758 2987.0 106.216492 2878.0 125.015137 653342.0 127.012161 21283.0 154.482773 2887.0 166.041183 4392.0 167.072922 11080.0 181.088654 17240.0 182.095749 26316.0 183.478638 2861.0 194.095688 7009.0 195.067444 14756.0 195.103439 4832.0 196.075363 62834.0 197.08255 41476.0 199.544952 3021.0 207.06723 22826.0 208.075562 48556.0 209.083328 137245.0 210.090958 426153.0 211.094833 3671.0 212.106674 17347.0 222.055008 12664.0 222.090836 55323.0 223.062347 233442.0 223.099075 75449.0 224.069458 22350.0 224.105774 11990.0 225.077301 3429.0 226.085464 11781.0 236.070175 58503.0 237.07753 12229.0 238.08316 5766.0 238.122055 160674.0 239.093369 4938.0 240.065186 17647.0 240.100998 27186.0 241.073593 26140.0 241.109024 12059.0 250.086121 3529.0 252.064331 15033.0 254.080795 202414.0 254.112274 6300.0 266.080811 26650.0 267.088257 23861.0 268.09671 20458.0 269.104462 9858.0 269.140747 12061.0 282.111725 116035.0 282.144745 6361.0 284.089813 31668.0 285.098877 38448.0 303.209717 3424.0 312.122192 11975.0 313.130157 805239.0 320.083252 5690.0 326.138458 4653.0 334.099091 22640.0 347.069244 3998.0 348.076965 15064.0 365.117249 37833.0 366.123474 5163.0 392.103912 246866.0 410.112427 14132.0 420.136292 3471.0 438.144348 164692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123047 PEPMASS=437.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-{2-[(2-chlorophenyl)methoxy]ethyl}-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOCc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO4/c1-3-31-25(29)23-16(2)27(12-13-30-15-17-8-4-7-11-21(17)26)24-19-10-6-5-9-18(19)22(28)14-20(23)24/h4-11,14,28H,3,12-13,15H2,1-2H3 INCHIAUX=PVRRCMYKLFUTDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123047 SCANS=20612 73.971481 2592.0 78.244553 2490.0 81.519951 2601.0 103.77005 2845.0 104.308006 3492.0 105.156281 2427.0 110.538048 2722.0 125.015182 202953.0 126.01857 57146.0 136.247101 2884.0 167.073456 6765.0 180.08107 4957.0 181.088608 28948.0 182.095886 25016.0 185.444366 2759.0 194.095703 5864.0 195.067841 4410.0 195.104218 5030.0 196.075577 55278.0 196.111496 41977.0 197.08316 19866.0 207.068741 6576.0 208.075424 62577.0 209.083221 158429.0 210.091049 373014.0 211.09787 4289.0 221.081253 3245.0 222.054489 5913.0 222.091263 21153.0 223.06308 32634.0 223.098831 118742.0 224.069565 6053.0 224.106812 137404.0 225.112 3274.0 226.086441 9805.0 236.070328 45278.0 238.086472 17509.0 238.122253 109257.0 238.148056 4717.0 239.092865 19490.0 240.064407 25461.0 240.103363 3753.0 241.072662 6236.0 241.103928 3096.0 250.08606 36795.0 254.080688 168355.0 256.468658 3467.0 266.081635 29026.0 268.096191 39444.0 269.10437 18704.0 282.078827 6546.0 282.11142 44230.0 283.08194 21619.0 296.12674 15629.0 297.133331 4883.0 312.122467 5920.0 389.937103 3226.0 392.102417 3087.0 437.137329 900514.0 649.306458 3305.0 742.017029 3502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123048 PEPMASS=464.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2,4-dichloro-5-[(cyclopropylamino)sulfonyl]phenyl}-N-[2-(2-methylindol-3-yl)e thyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl INCHI=InChI=1S/C21H21Cl2N3O3S/c1-12-14(15-4-2-3-5-19(15)25-12)8-9-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26-13-6-7-13/h2-5,10-11,13,25-26H,6-9H2,1H3,(H,24,27) INCHIAUX=JLPRWPPIUSTCCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123048 SCANS=20613 59.369732 2615.0 61.987789 3785.0 63.961891 43429.0 64.969887 26280.0 73.007927 3600.0 77.965309 34866.0 82.426819 3605.0 99.619141 2614.0 101.039497 5401.0 108.985153 26906.0 111.230263 2633.0 118.69632 3025.0 124.781242 2930.0 125.773582 3118.0 126.697319 2640.0 128.050156 13289.0 130.029404 3610.0 130.065536 3949.0 135.995316 16228.0 144.044968 3550.0 144.962067 21890.0 151.990799 32789.0 164.027039 16725.0 169.956696 13173.0 172.992096 5138.0 179.985504 15597.0 180.02121 4394.0 191.946854 5200.0 192.012558 230582.0 196.007416 3795.0 199.087997 67055.0 200.003372 3466.0 208.924728 4988.0 210.024048 4125.0 211.715881 5240.0 215.998749 25593.0 219.026749 6940.0 222.992828 6199.0 227.989197 279260.0 234.925949 14265.0 235.933319 3610.0 240.997009 87014.0 243.00972 4056.0 254.998886 13598.0 261.950348 58949.0 263.965759 133104.0 270.99411 11740.0 272.988159 25532.0 282.959229 4819.0 282.99472 121186.0 295.95517 12860.0 337.110657 4466.0 345.055908 29234.0 373.087952 329689.0 400.100159 14011.0 409.020294 10082.0 428.083893 1014979.0 443.992798 2941.0 464.060791 185898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123049 PEPMASS=466.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2,4-dichloro-5-[(cyclopropylamino)sulfonyl]phenyl}-N-[2-(2-methylindol-3-yl)e thyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl INCHI=InChI=1S/C21H21Cl2N3O3S/c1-12-14(15-4-2-3-5-19(15)25-12)8-9-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26-13-6-7-13/h2-5,10-11,13,25-26H,6-9H2,1H3,(H,24,27) INCHIAUX=JLPRWPPIUSTCCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123049 SCANS=20614 56.049881 6094.0 66.760292 3802.0 73.972847 3233.0 80.948227 5778.0 83.013931 2801.0 87.256302 3470.0 87.994186 3485.0 89.255318 3027.0 91.054108 19976.0 104.314613 5538.0 110.428627 3310.0 115.054283 28490.0 116.062027 5683.0 117.057747 42209.0 117.069687 72133.0 118.065041 4328.0 118.688583 4120.0 122.653923 2957.0 128.049652 3941.0 129.069626 13599.0 130.065201 64639.0 131.074081 7572.0 131.085342 65002.0 132.080246 13533.0 139.772385 3501.0 141.069641 40601.0 142.065048 7189.0 143.072952 1002933.0 144.080582 31508.0 145.083496 7874.0 156.080978 51874.0 157.088409 66439.0 158.09642 5063688.0 164.026108 12920.0 172.098724 26034.0 172.955475 3941.0 174.935196 4650.0 195.008163 4183.0 203.937424 29407.0 205.93428 18422.0 236.91806 4434.0 238.913223 6616.0 246.979568 35007.0 277.622894 3306.0 291.95932 7777.0 293.95636 21514.0 309.077087 5645.0 335.002075 28621.0 343.018555 5625.0 386.107788 3608.0 445.070282 21585.0 445.569 15208.0 446.071503 4222.0 449.048645 25219.0 466.07428 337072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123050 PEPMASS=488.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{2,4-dichloro-5-[(cyclopropylamino)sulfonyl]phenyl}-N-[2-(2-methylindol-3-yl)e thyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl INCHI=InChI=1S/C21H21Cl2N3O3S/c1-12-14(15-4-2-3-5-19(15)25-12)8-9-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26-13-6-7-13/h2-5,10-11,13,25-26H,6-9H2,1H3,(H,24,27) INCHIAUX=JLPRWPPIUSTCCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123050 SCANS=20615 50.036781 2685.0 56.2202 2865.0 56.965321 6638.0 56.985008 2531.0 65.337959 2688.0 74.931099 11427.0 76.928101 11224.0 117.057037 2712.0 118.675438 3056.0 130.065964 2980.0 136.238815 4213.0 143.072891 42055.0 144.079376 12665.0 156.081497 3444.0 157.088898 3252.0 158.09642 137607.0 158.110733 5707.0 159.099884 26979.0 369.048157 3374.0 487.549286 53401.0 488.05661 2414570.0 488.545471 13894.0 506.069702 25049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123051 PEPMASS=500.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{2,4-dichloro-5-[(cyclopropylamino)sulfonyl]phenyl}-N-[2-(2-methylindol-3-yl)e thyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl INCHI=InChI=1S/C21H21Cl2N3O3S/c1-12-14(15-4-2-3-5-19(15)25-12)8-9-24-21(27)16-10-20(18(23)11-17(16)22)30(28,29)26-13-6-7-13/h2-5,10-11,13,25-26H,6-9H2,1H3,(H,24,27) INCHIAUX=JLPRWPPIUSTCCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123051 SCANS=20616 50.48296 2556.0 59.21854 2577.0 63.194149 2497.0 88.822937 2731.0 104.319832 2553.0 118.69603 2390.0 125.193497 2257.0 134.463257 2316.0 136.26123 3923.0 166.88298 2509.0 185.023834 2922.0 192.012558 29218.0 227.989243 43546.0 240.997467 12818.0 261.9505 4451.0 263.966034 12232.0 272.987671 5141.0 282.995209 17412.0 306.934296 2746.0 345.054413 2824.0 373.088257 48586.0 428.083405 97866.0 464.060944 136807.0 464.135254 5092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123052 PEPMASS=360.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{3-methyl-8-[(4-methylphenyl)methylthio]-2,6-dioxo-1,3,7-trihydropurin-7-yl} acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(c(O)nc(=O)n3C)n2CC(=N)O)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-9-3-5-10(6-4-9)8-25-16-18-13-12(21(16)7-11(17)22)14(23)19-15(24)20(13)2/h3-6H,7-8H2,1-2H3,(H2,17,22)(H,19,23,24) INCHIAUX=UDDCQELFIQHXGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123052 SCANS=20617 50.015659 7814.0 51.023548 15461.0 52.85738 3301.0 53.039051 27277.0 65.038971 7095.0 77.03878 20771.0 78.046837 4034.0 79.054482 477277.0 81.03363 13600.0 94.245567 3549.0 95.049133 34168.0 101.023117 4204.0 103.054169 293783.0 104.062332 4299.0 104.269783 4683.0 104.792221 14433.0 105.069847 10817836.0 105.348633 17625.0 122.096443 28837.0 125.014717 4415.0 127.012192 5085.0 129.054855 6315.0 168.022339 7027.0 211.028168 81780.0 239.023529 47896.0 256.048645 26040.0 360.111603 350702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123053 PEPMASS=358.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{3-methyl-8-[(4-methylphenyl)methylthio]-2,6-dioxo-1,3,7-trihydropurin-7-yl} acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(c(O)nc(=O)n3C)n2CC(=N)O)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-9-3-5-10(6-4-9)8-25-16-18-13-12(21(16)7-11(17)22)14(23)19-15(24)20(13)2/h3-6H,7-8H2,1-2H3,(H2,17,22)(H,19,23,24) INCHIAUX=UDDCQELFIQHXGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123053 SCANS=20618 50.467949 2261.0 57.975208 198139.0 70.748779 2534.0 72.847717 2189.0 82.402206 2532.0 92.380836 3466.0 104.288551 2534.0 123.997551 28664.0 136.014969 29898.0 138.997406 2598.0 149.046997 5625.0 166.007904 56275.0 167.01561 6142.0 205.359024 2832.0 209.013809 785389.0 210.021606 147337.0 212.136017 2784.0 220.048126 12480.0 253.027374 297054.0 315.092285 50029.0 329.600555 2355.0 335.804657 2472.0 358.097809 44486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123054 PEPMASS=382.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{3-methyl-8-[(4-methylphenyl)methylthio]-2,6-dioxo-1,3,7-trihydropurin-7-yl} acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CSc2nc3c(c(O)nc(=O)n3C)n2CC(=N)O)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-9-3-5-10(6-4-9)8-25-16-18-13-12(21(16)7-11(17)22)14(23)19-15(24)20(13)2/h3-6H,7-8H2,1-2H3,(H2,17,22)(H,19,23,24) INCHIAUX=UDDCQELFIQHXGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123054 SCANS=20619 62.122082 2321.0 73.943413 2541.0 79.054497 5067.0 103.053818 2949.0 105.061951 5084.0 105.069847 126015.0 107.629112 2807.0 118.645844 2839.0 125.014847 5963.0 129.612885 2720.0 157.961731 2616.0 277.02243 29829.0 278.031036 68973.0 382.093811 1718530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123055 PEPMASS=186.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Indoleacrylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+ INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123055 SCANS=20620 71.666252 2309.0 74.303528 2472.0 79.957283 3045.0 116.050484 59308.0 140.050659 16762.0 142.066177 3094346.0 157.955795 2901.0 186.056213 354118.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123056 PEPMASS=170.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Indoleacrylic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+ INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123056 SCANS=20621 53.480011 2878.0 55.05476 3099.0 55.934921 32125.0 56.965019 2952.0 60.22168 2936.0 62.627121 2799.0 67.054466 3730.0 69.934372 4004.0 70.958351 15659.0 72.937347 31606.0 78.981728 2513.0 79.054398 4066.0 83.085663 4607.0 87.944801 5771.0 88.968781 19631.0 89.940132 3579.0 90.947952 6879.0 91.054466 6303.0 92.049583 29269.0 93.057358 39876.0 97.101402 4281.0 98.975479 4977.0 105.955078 5738.0 107.085411 5683.0 111.460808 3553.0 113.963493 40048.0 115.054268 1954054.0 116.049347 11164.0 120.465729 3640.0 122.969116 15405.0 123.966011 5676.0 125.095673 4545.0 128.950699 121699.0 128.970688 12344.0 131.973694 25474.0 134.99614 4914.0 140.049362 13577.0 141.057373 6810.0 141.957855 4095.0 142.065155 1430104.0 143.050476 3738.0 145.467636 17787.0 146.961304 81925.0 146.981842 23049.0 148.976913 15817.0 155.415588 2865.0 161.059204 6664.0 169.089432 3468.0 169.487671 5013.0 170.059967 5101969.0 170.635361 3750.0 215.156845 4277.0 319.085785 2917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123057 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Indoleacrylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+ INCHIAUX=PLVPPLCLBIEYEA-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123057 SCANS=20622 53.002659 4292.0 64.974648 3440.0 65.967049 3428.0 66.034462 3362.0 66.866989 2824.0 68.655891 2992.0 71.667938 3745.0 73.944359 4008.0 82.389587 3858.0 88.021812 3238.0 91.054703 13521.0 92.367928 3544.0 100.238609 3460.0 103.054207 3539.0 104.27565 4053.0 115.05423 2149763.0 116.0494 19513.0 118.065193 52726.0 122.96096 4310.0 140.049896 15137.0 141.057648 12743.0 142.065155 2989379.0 143.07312 34268.0 144.080841 12522.0 146.060013 52013.0 160.076553 4797.0 161.059021 6190.0 164.983521 14073.0 169.052765 6222.0 169.473465 3688.0 169.488251 9702.0 170.059937 10141242.0 170.634232 6238.0 171.063736 6497.0 188.070343 459338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123058 PEPMASS=397.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dimethoxy-4-[(3-oxo(1,3-thiazolidino[3,2-a]benzimidazol-2-ylidene))methyl] phenyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(OC)c1OC(C)=O INCHI=InChI=1S/C20H16N2O5S/c1-11(23)27-18-15(25-2)8-12(9-16(18)26-3)10-17-19(24)22-14-7-5-4-6-13(14)21-20(22)28-17/h4-10H,1-3H3/b17-10+ INCHIAUX=ZAWRBZSIRVFBPV-LICLKQGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123058 SCANS=20623 54.782841 2994.0 66.742943 4090.0 69.17173 2888.0 78.046463 5975.0 79.054024 3427.0 89.038429 22551.0 91.054283 17679.0 92.380722 3299.0 97.091667 3216.0 103.053993 16887.0 104.062111 40579.0 106.041161 14365.0 107.048973 14530.0 116.061081 4034.0 117.033493 50245.0 119.050201 5245.0 119.060204 100444.0 121.010017 3415.0 121.064743 7932.0 122.005623 30193.0 131.049088 89886.0 132.056854 171450.0 133.028427 4061.0 134.036194 31839.0 135.043579 38890.0 142.041382 6783.0 144.02005 6705.0 145.028214 146785.0 145.040634 6821.0 147.007309 7145.0 147.043396 6697.0 148.052277 4850.0 149.005875 7297.0 149.016602 227683.0 149.059708 50264.0 150.02446 760015.0 151.020782 4834.0 151.032211 58878.0 159.043411 32954.0 160.051605 123949.0 161.023026 7540.0 162.030701 78705.0 163.038376 207657.0 163.049347 16211.0 165.000549 4049.0 165.017715 5817.0 165.048523 4750.0 166.008118 14176.0 170.035217 7211.0 173.023544 23588.0 175.034698 5608.0 177.000458 7018.0 177.054428 191670.0 178.062302 62683.0 178.979492 4556.0 179.015701 12393.0 181.032196 10620.0 181.049515 13244.0 187.03862 23727.0 188.046509 183358.0 189.018173 7457.0 190.02594 84723.0 190.043518 16094.0 191.033508 187211.0 194.002899 48044.0 203.027115 22062.0 205.049301 433660.0 206.056885 137500.0 207.010757 21574.0 207.064575 7345.0 209.026443 99139.0 219.010925 6843.0 221.997482 4838.0 225.047394 4573.0 226.05455 6778.0 233.07019 3692.0 234.078629 3250.0 235.084686 4481.0 237.021149 145902.0 237.047577 36769.0 238.05571 88375.0 241.042221 14408.0 251.080673 12837.0 252.036331 3425.0 253.04184 16984.0 254.050751 17461.0 261.064392 5151.0 265.042725 20590.0 266.050293 160521.0 267.058167 17011.0 269.037445 93023.0 270.046173 3313.0 279.075836 51192.0 280.033112 4336.0 280.080383 3290.0 281.037811 14115.0 282.044891 41038.0 282.076538 19618.0 283.052307 97387.0 293.036285 31313.0 294.009216 6597.0 294.04483 111879.0 295.050262 24886.0 297.03244 91453.0 298.041473 14311.0 299.04892 5792.0 307.070709 98552.0 309.031647 18668.0 310.042053 7278.0 311.047791 756493.0 312.055298 35073.0 322.040314 58455.0 323.048218 21515.0 323.097717 5481.0 325.027008 59047.0 326.035889 6661.0 327.042938 4730.0 327.079773 52732.0 335.060608 3674.0 339.042664 364685.0 340.051422 53317.0 355.073914 1565833.0 361.857239 3331.0 397.084564 2030399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123059 PEPMASS=419.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-dimethoxy-4-[(3-oxo(1,3-thiazolidino[3,2-a]benzimidazol-2-ylidene))methyl] phenyl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(OC)c1OC(C)=O INCHI=InChI=1S/C20H16N2O5S/c1-11(23)27-18-15(25-2)8-12(9-16(18)26-3)10-17-19(24)22-14-7-5-4-6-13(14)21-20(22)28-17/h4-10H,1-3H3/b17-10+ INCHIAUX=ZAWRBZSIRVFBPV-LICLKQGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123059 SCANS=20624 168.14946 2675.0 208.426865 11006.0 208.447433 2847.0 213.738022 2648.0 350.892487 4279.0 419.066345 802045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123060 PEPMASS=393.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-acetyluridine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(n2ccc(O)nc2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22) INCHIAUX=AUFUWRKPQLGTGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123060 SCANS=20625 51.728069 2595.0 53.735031 2466.0 55.145779 2430.0 55.288589 2757.0 68.096024 2810.0 69.0336 14063.0 81.973587 2709.0 89.649193 2362.0 97.028458 179474.0 135.016449 280543.0 136.184311 3717.0 139.038879 36809.0 148.039597 2952.0 152.69133 2717.0 157.050095 2984.0 189.289764 2443.0 221.041824 130198.0 259.081207 10601.0 281.062531 87153.0 333.069153 33020.0 393.089996 1530021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123061 PEPMASS=371.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-acetyluridine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(n2ccc(O)nc2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22) INCHIAUX=AUFUWRKPQLGTGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123061 SCANS=20626 53.422569 2461.0 55.661541 2139.0 69.033836 111816.0 85.028519 19739.0 97.028458 1506523.0 108.229187 2597.0 113.034081 19845.0 115.038879 5827.0 118.635117 2664.0 136.194519 2674.0 138.105713 2920.0 139.038956 535241.0 148.038925 4518.0 157.049423 52215.0 191.044479 3189.0 199.059235 5556.0 209.053299 2713.0 217.071854 12977.0 217.258728 3261.0 221.178925 2727.0 232.9263 2759.0 233.033707 2904.0 259.080963 86438.0 311.088379 5130.0 329.571594 2799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123062 PEPMASS=369.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3',5'-Tri-O-acetyluridine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(n2ccc(O)nc2=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C15H18N2O9/c1-7(18)23-6-10-12(24-8(2)19)13(25-9(3)20)14(26-10)17-5-4-11(21)16-15(17)22/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,22) INCHIAUX=AUFUWRKPQLGTGF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123062 SCANS=20627 53.948509 2094.0 59.013451 105289.0 107.025253 20768.0 111.020554 3866.0 112.547287 2406.0 117.04641 2551.0 118.029968 19259.0 122.024696 4877.0 131.810898 2692.0 133.004593 4956.0 135.020096 12608.0 136.932358 12451.0 141.649261 2194.0 145.040588 3501.0 146.011093 2014.0 146.024887 23024.0 146.960495 2705.0 147.020294 11695.0 153.03125 4847.0 161.035019 3139.0 164.926743 16331.0 165.030273 3689.0 174.955734 2914.0 189.030807 39323.0 202.647034 2633.0 206.046158 3907.0 247.666504 2475.0 249.052521 19142.0 254.906372 9268.0 308.655609 2635.0 309.072388 65049.0 369.094269 69873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123063 PEPMASS=498.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-amino-4-(trifluoromethyl)thiopheno[2,3- b]pyridin-2-yl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c12 INCHI=InChI=1S/C25H18F3N3O3S/c26-25(27,28)16-10-17(14-5-6-18-19(9-14)34-12-33-18)30-23-20(16)21(29)22(35-23)24(32)31-8-7-13-3-1-2-4-15(13)11-31/h1-6,9-10H,7-8,11-12,29H2 INCHIAUX=FOAHQQQSBUWVHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123063 SCANS=20628 54.099339 2876.0 54.62751 3180.0 60.187019 3529.0 67.522232 2942.0 79.84967 3036.0 85.483177 3258.0 92.373512 4115.0 105.06942 14978.0 114.464798 3015.0 115.053947 3595.0 117.069603 8001.0 121.945778 3466.0 132.080795 34741.0 133.083221 3832.0 134.096176 203978.0 142.064667 12524.0 160.074905 29871.0 183.013397 3510.0 185.027328 3598.0 191.775253 3773.0 221.043854 3650.0 227.617065 3205.0 232.002243 14419.0 234.017761 12973.0 239.006485 21263.0 241.018478 67562.0 247.046005 7186.0 252.008087 49582.0 254.022354 22701.0 259.011658 37059.0 267.000732 21474.0 274.033966 57975.0 277.023773 4769.0 279.019043 200463.0 280.003235 88096.0 281.034424 7725.0 282.022888 3642.0 287.007507 6499.0 290.007263 13507.0 297.01062 76540.0 307.013885 189592.0 309.030304 4298.0 310.013428 1291671.0 317.017883 20848.0 320.043701 3748.0 337.024261 868406.0 342.381195 4144.0 343.018585 5086.0 345.012695 88151.0 365.019287 2787076.0 366.836578 3318.0 378.050323 21366.0 498.107513 123553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123064 PEPMASS=520.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-amino-4-(trifluoromethyl)thiopheno[2,3- b]pyridin-2-yl 2-1,2,3,4-tetrahydroisoquinolyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c12 INCHI=InChI=1S/C25H18F3N3O3S/c26-25(27,28)16-10-17(14-5-6-18-19(9-14)34-12-33-18)30-23-20(16)21(29)22(35-23)24(32)31-8-7-13-3-1-2-4-15(13)11-31/h1-6,9-10H,7-8,11-12,29H2 INCHIAUX=FOAHQQQSBUWVHE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123064 SCANS=20629 83.7911 2993.0 87.173347 2534.0 92.376228 3123.0 102.050873 2583.0 162.786987 2513.0 178.562637 3144.0 427.473541 2699.0 520.090515 560274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123065 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123065 SCANS=20630 52.108891 3704.0 57.03413 3791.0 60.330769 4112.0 63.023571 634927.0 65.002853 1180710.0 81.034264 14943.0 83.013573 734109.0 84.510536 3389.0 91.018639 14445.0 92.390022 4370.0 93.027603 7864.0 93.034363 324540.0 95.013474 49405.0 107.013702 1819756.0 108.021652 32798.0 108.992981 34851.0 109.029266 235565.0 111.008614 19851.0 115.05468 4700.0 117.034683 6988.0 119.013603 16938.0 119.049896 16005.0 120.021004 4655.0 121.029251 1421210.0 123.00853 23168.0 124.016296 47385.0 125.024261 49043.0 131.050201 8244.0 133.029343 20440.0 135.008469 36905.0 135.045181 19895.0 136.016129 4424.0 136.93187 7902.0 137.024094 50142.0 139.039688 171516.0 139.052185 6470.0 143.050095 17520.0 145.029282 25898.0 146.037231 13986.0 147.008469 22581.0 147.044708 25901.0 148.016495 30887.0 149.010361 7126.0 149.024078 232335.0 151.003342 3338296.0 152.01123 31677.0 153.018906 8917.0 155.050034 6625.0 157.065918 22158.0 158.036758 5457.0 159.044693 78454.0 161.023972 111281.0 161.060699 20088.0 162.031464 16866.0 163.003204 109532.0 163.039337 67323.0 164.01123 111171.0 164.926987 16473.0 165.01886 36009.0 167.050247 18025.0 169.013931 260889.0 169.027924 11103.0 170.037445 8118.0 171.044998 22924.0 173.024048 8582.0 173.060486 30073.0 174.031876 6657.0 175.003265 4712.0 175.039734 52222.0 177.019592 6512.0 177.055664 28456.0 178.99826 894294.0 180.820328 3598.0 183.044815 47035.0 184.051971 5673.0 185.022507 10285.0 185.060135 36186.0 186.03183 5449.0 187.039566 81836.0 189.01915 17445.0 189.055679 7250.0 190.999954 5192.0 191.035004 6152.0 192.005936 25812.0 193.013733 84646.0 196.001266 48755.0 199.040375 34899.0 200.048218 6489.0 201.055313 82908.0 203.034866 44492.0 205.050415 49700.0 211.039658 75246.0 212.047424 15328.0 213.019043 18762.0 213.057037 6964.0 213.333466 4261.0 214.027802 19982.0 214.913849 5289.0 215.034348 16904.0 216.043442 3714.0 217.013733 6381.0 217.04982 23772.0 227.035187 91800.0 228.04158 8313.0 229.050018 86056.0 230.021957 21447.0 231.030136 19458.0 239.034958 15382.0 240.042267 8275.0 243.0298 73032.0 245.045441 134780.0 255.029587 89162.0 256.037262 21454.0 257.045441 34634.0 267.009888 4270.0 271.02475 26733.0 272.032593 14496.0 273.040344 128524.0 283.022949 7740.0 284.031738 30424.0 299.019531 20503.0 300.026703 21797.0 301.035217 6247103.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123066 PEPMASS=301.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123066 SCANS=20631 61.18861 2787.0 65.002937 17503.0 65.039253 16756.0 67.018608 11957.0 73.94397 3317.0 80.433113 2881.0 81.034393 140027.0 82.391006 3554.0 84.242088 3459.0 91.018852 903656.0 93.034447 18893.0 95.013687 19168.0 108.021828 24126.0 109.029518 1581881.0 115.055771 3421.0 119.013474 25011.0 119.050613 3765.0 121.029617 14600.0 123.008713 52284.0 125.024361 15960.0 133.029785 5429.0 135.008896 1840532.0 136.932709 13224.0 137.024445 3063791.0 143.051331 3909.0 145.066132 5935.0 147.009064 13636.0 148.016754 15126.0 149.024414 21539.0 153.019394 857313.0 155.035019 298358.0 157.066467 5287.0 159.045288 15821.0 163.00383 716945.0 164.011505 41656.0 164.92746 15391.0 165.019379 567904.0 167.048965 3740.0 171.044006 5884.0 173.023849 3547.0 173.060669 16097.0 174.03125 6028.0 174.955063 4072.0 175.040634 4857.0 177.018997 16406.0 181.013931 7642.0 183.045807 29543.0 185.024124 5765.0 185.060883 7278.0 187.039825 7528.0 189.055954 12935.0 192.006699 5292.0 199.040924 5331.0 201.056061 28948.0 203.035477 15582.0 205.052078 7822.0 211.040283 51674.0 214.027588 3691.0 214.914978 22653.0 217.050262 7929.0 227.035263 51976.0 228.040878 3402.0 229.015015 4245.0 229.051147 19276.0 230.876175 3793.0 232.924606 13187.0 239.035355 7018.0 245.045746 52628.0 254.906662 12640.0 255.03009 91067.0 256.038422 7128.0 257.047821 29268.0 273.040894 38517.0 283.023407 7026.0 284.035187 6160.0 300.02951 4354.0 301.035645 4304268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123067 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123067 SCANS=20632 55.018299 26466.0 62.018822 4483.0 65.038986 65023.0 68.230331 3213.0 68.997307 76946.0 69.033943 8785.0 70.052727 3752.0 71.013184 4457.0 73.819458 3905.0 73.935699 3603.0 79.018097 21103.0 81.033653 105359.0 81.038651 4115.0 82.380051 3363.0 83.049263 7584.0 90.947594 3778.0 91.054321 5647.0 92.025963 6443.0 92.353027 3342.0 92.358917 4071.0 93.033363 42022.0 95.012749 41794.0 96.020897 5619.0 97.028221 31961.0 103.054237 38765.0 104.26722 3496.0 105.069771 4680.0 107.012589 26814.0 107.049103 6015.0 109.02832 233399.0 110.03614 16574.0 111.043861 99403.0 111.051804 5904.0 115.054337 22901.0 117.069748 68671.0 119.013153 5773.0 121.028313 469438.0 123.044006 20297.0 125.023041 49722.0 126.03112 21229.0 127.03891 13908.0 127.053146 3454.0 128.062088 7803.0 129.069656 13009.0 131.049133 64722.0 133.028381 4184.0 133.064911 16276.0 135.044434 5511.0 137.023239 2324815.0 138.03067 3845.0 139.038849 122976.0 139.052155 6133.0 143.033722 18605.0 145.064575 163471.0 147.007629 8175.0 147.043655 20188.0 149.023224 423606.0 149.059311 18054.0 150.030807 73884.0 151.894089 3663.0 153.018005 509880.0 155.035187 6319.0 155.048859 59531.0 155.061371 19848.0 157.064774 52281.0 159.044388 43189.0 161.023254 4001.0 161.059433 28053.0 163.038895 98224.0 163.075424 5973.0 165.017929 180884.0 165.033081 6498.0 167.033813 98547.0 173.059433 407347.0 175.039536 12785.0 177.018112 24042.0 177.054749 23529.0 178.025558 14690.0 179.033539 166900.0 179.069977 4734.0 183.027527 8865.0 183.043915 86122.0 184.052185 5364.0 185.059998 24830.0 187.038712 122035.0 188.047409 8157.0 189.05455 14362.0 191.033112 51866.0 191.069641 25732.0 192.041534 18582.0 193.012253 25356.0 193.04863 4360.0 200.047119 18879.0 201.054352 1025058.0 203.033966 79153.0 204.041306 8110.0 205.049362 137160.0 211.038467 56848.0 213.054291 107206.0 215.033569 54233.0 216.041611 54358.0 217.048798 30950.0 218.057175 15912.0 219.064957 136417.0 219.087875 6715.0 223.022888 31969.0 224.945816 4233.0 227.033936 5560.0 228.041748 60559.0 229.049179 1172501.0 230.054703 4112.0 231.028412 12145.0 232.036545 17529.0 233.044312 19469.0 239.033142 137745.0 241.050339 7089.0 243.02887 8056.0 245.044662 19504.0 246.051895 21620.0 247.059647 209377.0 256.035065 26317.0 257.043854 849808.0 267.026886 33666.0 274.046692 140927.0 275.054657 23740.0 285.038544 145249.0 286.046814 5436.0 302.039703 4941.0 303.049255 7079453.0 313.726685 3944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123068 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123068 SCANS=20633 54.702911 3280.0 58.777969 2593.0 65.038887 28607.0 67.018211 17611.0 67.054527 7022.0 68.528931 2809.0 68.997421 107249.0 69.033836 6816.0 71.012894 3447.0 73.951859 2652.0 81.033684 28915.0 84.674522 2950.0 92.37487 3952.0 93.033432 38139.0 95.049294 35951.0 103.054199 3307.0 105.033173 12509.0 107.049667 4780.0 109.028297 54363.0 110.036537 4806.0 111.007599 106665.0 111.044594 4870.0 115.054199 4013.0 117.069748 10166.0 118.651398 3057.0 121.028351 105410.0 123.043991 37646.0 127.038857 19901.0 128.061768 3687.0 129.069916 4012.0 131.049347 14230.0 133.028244 6752.0 133.064514 6042.0 135.043671 25360.0 137.023224 408331.0 137.033386 16618.0 143.049301 3390.0 145.028854 4250.0 145.064209 34901.0 147.043594 3087.0 149.023392 45514.0 151.039001 3422.0 153.018082 525778.0 155.04892 38423.0 157.064499 5142.0 159.044266 15178.0 159.064301 4908.0 161.059784 42104.0 163.038605 66327.0 165.018066 207348.0 166.02562 28887.0 171.029099 5705.0 171.044464 3945.0 173.023453 4639.0 173.059464 68137.0 177.018173 5169.0 177.054504 14153.0 179.033447 19084.0 183.02829 84191.0 183.044357 42926.0 185.060135 4670.0 187.038818 47185.0 189.053909 2978.0 191.033661 23342.0 191.069916 12316.0 194.020065 4288.0 195.028595 22419.0 201.054291 267564.0 205.050446 28429.0 207.027939 15387.0 211.038269 19503.0 213.053787 6168.0 215.033783 13271.0 219.028259 14554.0 219.064819 34369.0 228.040909 30748.0 229.049103 535094.0 232.036499 5850.0 233.044312 3409.0 239.035583 23754.0 240.675613 3376.0 245.042938 5908.0 246.051193 3907.0 247.059708 56152.0 257.043915 265830.0 274.046539 85592.0 275.053802 16517.0 285.038696 116236.0 286.046997 4285.0 303.049255 3493824.0 323.375336 3298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123069 PEPMASS=603.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123069 SCANS=20634 51.399479 2625.0 65.002808 4642.0 77.800941 3094.0 88.637177 3045.0 92.391373 2897.0 101.111267 2496.0 101.618561 2643.0 104.519043 2763.0 107.013542 5624.0 116.968712 2860.0 121.029167 6604.0 151.003189 29087.0 157.999176 3727.0 178.997253 3674.0 196.152191 3145.0 198.729004 2712.0 213.500717 2588.0 301.034088 48034.0 356.143982 2723.0 509.578583 3138.0 589.061096 3183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123070 PEPMASS=603.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robinetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123070 SCANS=20635 73.246658 2884.0 73.946663 2437.0 80.182831 2537.0 90.729317 2712.0 91.019211 18478.0 92.367447 3388.0 103.440453 2999.0 109.029617 29422.0 112.088387 2669.0 125.372437 2681.0 131.264984 3290.0 133.43602 3108.0 135.008957 54355.0 137.02449 78799.0 153.019241 33707.0 155.035355 3161.0 163.004349 24273.0 165.019638 19970.0 208.830597 3650.0 208.850098 8031.0 239.039017 2952.0 301.03537 167139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123071 PEPMASS=223.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Fluoro-DL-tryptophan CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O INCHI=InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) INCHIAUX=YMEXGEAJNZRQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123071 SCANS=20636 74.02401 48865.0 79.021439 4321.0 82.389954 3914.0 84.960152 3884.0 91.057518 3456.0 100.445091 2654.0 104.274597 5160.0 109.044922 40215.0 113.747864 2918.0 115.054199 50332.0 118.636597 2603.0 118.644783 2567.0 130.064987 3289.0 133.044632 38415.0 135.047867 39728.0 135.060501 38182.0 136.055817 1012528.0 142.065231 32258.0 148.055649 55857.0 150.071396 250763.0 158.969925 5411.0 160.055496 110225.0 161.063492 91911.0 162.034973 12478.0 162.071426 279195.0 164.050659 1402283.0 174.98465 4031.0 176.980621 122051.0 177.082321 153727.0 178.066376 39825.0 188.050522 108420.0 194.99086 27843.0 196.177216 3067.0 199.954407 3009.0 199.996658 73105.0 206.061264 1341730.0 209.011826 17463.0 223.063339 30574.0 223.088333 53153.0 225.042892 194838.0 227.022095 66436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123072 PEPMASS=221.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Fluoro-DL-tryptophan CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O INCHI=InChI=1S/C11H11FN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16) INCHIAUX=YMEXGEAJNZRQEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123072 SCANS=20637 54.21151 2222.0 72.008774 67598.0 73.947769 2634.0 74.024437 89356.0 110.758423 2253.0 134.041168 518362.0 140.051407 2482.0 146.041016 3060.0 147.049194 8798.0 148.05658 31684.0 150.072693 3697.0 160.056839 184493.0 175.068069 8321.0 177.083466 157096.0 179.039169 18454.0 204.046799 12736.0 221.073425 329437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123073 PEPMASS=362.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylthiophenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S2/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=UQTHBDYONIABLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123073 SCANS=20638 56.117241 3119.0 57.045231 3681.0 58.995411 2767.0 82.396446 3542.0 84.985603 14871.0 92.376556 3128.0 104.049583 24700.0 105.057297 40485.0 106.06472 4465.0 107.023903 3522.0 108.055923 6772.0 111.042236 3491.0 123.067673 4954.0 132.043686 4401.0 133.052155 132641.0 137.034012 4426.0 137.045715 64400.0 138.034042 2929.0 139.044449 3894.0 139.991089 25329.0 140.028152 4640.0 140.054108 2971.0 146.080261 3046.0 148.021835 3656.0 149.045807 63361.0 150.038803 7277.0 150.05368 100628.0 150.996429 25784.0 151.061478 222110.0 152.027618 4675.0 152.052719 17572.0 153.022751 5454.0 160.075241 4088.0 161.045486 12194.0 161.07869 6450.0 162.053452 41595.0 163.0448 39501.0 163.061264 95804.0 165.023575 6005.0 168.022339 46936.0 170.038635 6290.0 177.022995 6626.0 178.032135 14867.0 179.056442 3544.0 181.017822 711373.0 183.033661 4025.0 195.033569 1704486.0 213.044754 20641.0 222.044159 6699.0 223.028397 1981855.0 236.059753 14832.0 244.569855 3084.0 297.069 2925.0 344.062042 5146.0 362.0737 44273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123074 PEPMASS=360.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylthiophenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S2/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=UQTHBDYONIABLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123074 SCANS=20639 50.476711 2193.0 55.168419 2740.0 57.9753 17545.0 63.098309 2431.0 65.01387 2558.0 70.429466 2311.0 70.859833 2141.0 73.967697 3050.0 75.835403 2449.0 79.029823 22091.0 92.395981 2792.0 98.931953 2591.0 103.919807 4401.0 109.032387 2996.0 114.632111 2570.0 122.035637 3780.0 134.023682 18493.0 138.013184 22254.0 147.031158 5664.0 149.035172 5483.0 149.046829 156693.0 152.029282 13505.0 158.003082 2782.0 162.001862 19918.0 165.042358 3794.0 179.003372 61113.0 180.011185 290606.0 181.019058 173839.0 186.627365 2186.0 193.019485 15866.0 193.974167 9757.0 194.268005 2327.0 194.981888 39155.0 195.03447 40278.0 210.005676 38455.0 212.148499 2785.0 213.703186 2173.0 214.49115 2974.0 221.01413 27433.0 270.045654 5362.0 271.053131 16559.0 286.077271 38681.0 317.048737 2711.0 360.059845 189626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123075 PEPMASS=384.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylthiophenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S2/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=UQTHBDYONIABLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123075 SCANS=20640 58.381001 2466.0 81.662666 2587.0 96.766739 2606.0 119.04908 5417.0 136.219971 3422.0 137.045639 4884.0 139.992371 2499.0 150.053375 9071.0 151.061584 25542.0 151.224106 2760.0 154.046402 3445.0 162.05394 3230.0 163.06073 5820.0 181.017853 65319.0 183.033646 5384.0 195.033554 155751.0 202.086716 12063.0 204.007675 32268.0 211.206696 4753.0 223.02832 198847.0 245.010284 15385.0 324.054565 17297.0 344.062531 11319.0 369.034088 4588.0 384.055511 1997129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123076 PEPMASS=721.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(3-methylthiophenyl)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c1 INCHI=InChI=1S/C15H15N5O2S2/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-4-3-5-10(6-9)23-2/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=UQTHBDYONIABLH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123076 SCANS=20641 57.15588 2449.0 72.236343 3620.0 103.256897 2822.0 104.301086 3719.0 118.667961 4016.0 128.660202 3090.0 131.951828 3291.0 149.046722 20816.0 179.003448 5887.0 180.011169 32254.0 181.018707 22830.0 194.98233 7415.0 195.033981 3230.0 198.546387 3141.0 215.278687 3104.0 302.490234 3006.0 360.060059 50320.0 514.231079 3077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123077 PEPMASS=112.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Nitroimidazole CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ncc[nH]1 INCHI=InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5) INCHIAUX=YZEUHQHUFTYLPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123077 SCANS=20642 52.01664 7556.0 60.327549 7503.0 65.014061 112190.0 66.746857 7076.0 67.150963 8880.0 68.995537 50241.0 71.438263 10525.0 81.822502 12811.0 82.017021 14919771.0 92.386223 10608.0 111.70433 19551.0 111.71125 9685.0 112.015137 26909412.0 112.319267 10615.0 112.327187 22809.0 120.557442 11370.0 152.583496 9057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123078 PEPMASS=114.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Nitroimidazole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ncc[nH]1 INCHI=InChI=1S/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5) INCHIAUX=YZEUHQHUFTYLPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123078 SCANS=20643 56.0135 95281.0 56.03727 34119.0 66.988091 4106.0 67.029457 80353.0 68.013512 17751.0 68.037086 66165.0 68.040283 4111.0 69.008652 315667.0 72.937408 1075379.0 74.096451 5627.0 83.024193 1994441.0 83.832832 5208.0 84.031967 8156977.0 84.232208 4230.0 86.036163 9834.0 90.947723 421959.0 96.019234 781908.0 97.027138 22646.0 108.958412 66767.0 113.715103 5207.0 113.963692 115639.0 114.029716 9987042.0 114.345711 7936.0 131.97403 42834.0 209.468918 4581.0 233.594513 4517.0 241.496613 4537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123079 PEPMASS=507.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Streptonigrin///streptonigrin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O INCHI=InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) INCHIAUX=PVYJZLYGTZKPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123079 SCANS=20644 51.369438 2902.0 73.949997 4090.0 82.399071 3202.0 104.28405 4122.0 149.023148 5310.0 163.617523 3299.0 164.046707 7880.0 201.052734 6744.0 202.050262 3525.0 205.084442 3980.0 218.08049 13698.0 221.195389 3021.0 223.060745 3801.0 226.046555 12214.0 229.047638 42588.0 230.055908 3611.0 244.071259 7835.0 254.042145 31457.0 255.054276 4204.0 261.088989 3790.0 265.07135 13340.0 269.066315 13558.0 272.082153 3667.0 274.096191 15788.0 287.094086 5422.0 288.075928 13777.0 289.084442 5327.0 290.090515 5980.0 300.077423 4770.0 301.109802 27270.0 302.09079 32518.0 303.078735 6252.0 304.067017 5392.0 304.106781 11384.0 305.080383 17860.0 311.093414 5034.0 313.10965 4304.0 314.08963 12530.0 315.08725 18552.0 317.073975 6269.0 318.086639 16642.0 319.09256 5284.0 320.065948 16042.0 320.102966 34557.0 328.10083 5887.0 329.10379 82492.0 330.085388 35361.0 331.082977 25701.0 332.092407 52966.0 333.083527 23073.0 334.08075 4468.0 335.089172 14125.0 340.069885 6066.0 341.104218 13081.0 342.07605 33856.0 343.082062 73263.0 343.119598 7095.0 344.097717 23809.0 345.098572 15038.0 346.10849 3824.0 347.113892 50536.0 348.098175 25787.0 350.113251 267033.0 355.084045 20811.0 356.094604 25046.0 357.098694 128084.0 358.076324 49156.0 359.076691 17687.0 359.116333 15044.0 360.084229 65462.0 361.128754 6660.0 365.098267 4202.0 367.080688 5194.0 368.095856 23096.0 369.100739 27405.0 370.072723 75983.0 371.07666 80418.0 372.082428 59942.0 373.049316 4931.0 373.096039 21509.0 374.102173 6587.0 375.108765 110525.0 376.091034 3996.0 382.108612 6055.0 383.073425 5445.0 383.118988 5861.0 384.087311 31528.0 385.093262 218397.0 386.079865 62349.0 387.064087 13566.0 387.1091 20013.0 388.079376 165667.0 388.135315 7443.0 389.128235 5408.0 395.075287 6304.0 396.086365 53929.0 397.092499 30896.0 398.065094 16073.0 399.065613 20008.0 399.109039 34946.0 400.072784 84871.0 401.092682 63671.0 402.0961 35825.0 403.103333 244646.0 404.095184 14642.0 411.108582 73970.0 412.08075 25399.0 413.087219 204170.0 414.095795 106655.0 415.107117 83154.0 416.073883 161920.0 416.134003 6516.0 417.121552 63670.0 418.127197 118928.0 427.101532 31419.0 428.112915 29733.0 429.125305 105591.0 430.089935 66008.0 431.098114 267373.0 444.120758 25540.0 445.113403 134791.0 446.121521 112568.0 461.145081 576841.0 474.118317 5778.0 479.155182 152888.0 489.139801 1862685.0 507.150513 369772.0 507.277313 5207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123080 PEPMASS=505.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Streptonigrin///streptonigrin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O INCHI=InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) INCHIAUX=PVYJZLYGTZKPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123080 SCANS=20645 52.487419 2435.0 73.490417 2682.0 82.730698 2896.0 84.07605 2378.0 89.515633 2435.0 108.198982 2382.0 136.238693 3384.0 197.174622 3213.0 202.038925 5215.0 207.991623 4332.0 208.016998 4690.0 227.033417 3074.0 253.036987 3673.0 399.0737 3106.0 416.07431 17439.0 428.916931 2959.0 435.105774 3482.0 475.126526 15933.0 476.132568 17108.0 505.135742 10018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123081 PEPMASS=529.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Streptonigrin///streptonigrin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O INCHI=InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) INCHIAUX=PVYJZLYGTZKPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123081 SCANS=20646 53.060261 2628.0 63.17844 2608.0 77.072144 3190.0 101.227928 3079.0 129.950455 2774.0 136.212875 3626.0 151.619247 2905.0 213.04039 4901.0 393.067627 4106.0 410.07901 3653.0 411.082703 5874.0 421.066956 12317.0 424.057556 5109.0 427.099884 4125.0 427.712524 3076.0 436.083649 4955.0 437.085999 6722.0 438.076416 4671.0 439.077667 27465.0 454.098175 23836.0 469.113617 12521.0 485.141968 118576.0 514.108398 25132.0 529.132263 1067423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123082 PEPMASS=1011.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Streptonigrin///streptonigrin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC)c(OC)c4O)c3N)ccc2C1=O INCHI=InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,30H,26-27H2,1-4H3,(H,33,34) INCHIAUX=PVYJZLYGTZKPJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123082 SCANS=20647 79.232773 3691.0 92.395409 7686.0 174.043808 7273.0 202.037643 43997.0 203.045746 5130.0 207.552155 7547.0 207.576721 25587.0 227.033463 23107.0 228.041046 35393.0 229.049423 25159.0 230.057068 4543.0 253.037094 33271.0 254.045349 19424.0 285.064392 5359.0 359.078766 4096.0 362.05188 7178.0 372.060516 5424.0 388.072388 8305.0 389.0625 32195.0 398.064758 8679.0 399.073059 19872.0 404.08786 8472.0 413.087891 23017.0 415.067413 21329.0 416.076477 187379.0 431.100555 25054.0 446.121307 8613.0 451.126953 6762.0 461.1474 6793.0 475.125641 91108.0 476.133484 119372.0 505.136627 361358.0 780.404358 5306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123083 PEPMASS=286.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(3-furyl))carbonylamino]-3-phenylpropanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)c(C)o1 INCHI=InChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=QUAPVNIKMOMEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123083 SCANS=20648 51.463249 2101.0 51.774712 2030.0 52.100601 2119.0 53.920811 2102.0 72.008728 3391.0 74.778183 2270.0 92.407967 2778.0 93.034363 8906.0 94.029663 2165.0 95.05014 93566.0 108.0457 5027.0 122.024757 5399.0 123.032272 18238.0 138.05603 49531.0 147.045135 81883.0 150.056229 5726.0 181.897476 9450.0 183.912979 11577.0 227.095062 38335.0 242.093277 4713.0 242.118759 65278.0 286.108612 642255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123084 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(3-furyl))carbonylamino]-3-phenylpropanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)c(C)o1 INCHI=InChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=QUAPVNIKMOMEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123084 SCANS=20649 53.03915 51718.0 60.33419 2414.0 66.752136 2790.0 67.05452 10145.0 70.744713 2269.0 81.033852 233130.0 87.570297 2552.0 95.049339 26090.0 100.608566 2654.0 103.054398 11985.0 106.859337 2643.0 120.080887 209779.0 123.044144 2904775.0 148.859253 3081.0 154.30072 2664.0 184.425705 2835.0 242.11795 28512.0 270.115265 2786.0 288.12262 21790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123085 PEPMASS=310.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(3-furyl))carbonylamino]-3-phenylpropanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)c(C)o1 INCHI=InChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=QUAPVNIKMOMEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123085 SCANS=20650 53.19202 2054.0 64.189194 1885.0 66.753502 2272.0 73.528214 2065.0 74.502861 2241.0 87.561378 2173.0 90.428452 2495.0 92.39315 2529.0 129.801666 2586.0 142.063263 2731.0 171.690262 2458.0 180.020279 2783.0 193.520264 2408.0 310.104706 477946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123086 PEPMASS=573.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethyl(3-furyl))carbonylamino]-3-phenylpropanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(O)=NC(Cc2ccccc2)C(=O)O)c(C)o1 INCHI=InChI=1S/C16H17NO4/c1-10-8-13(11(2)21-10)15(18)17-14(16(19)20)9-12-6-4-3-5-7-12/h3-8,14H,9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=QUAPVNIKMOMEAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123086 SCANS=20651 58.594841 2600.0 59.56427 2528.0 65.722054 2307.0 66.768387 3344.0 95.05014 21468.0 97.261253 2422.0 102.649223 2587.0 104.323433 2728.0 104.33403 3377.0 123.03273 2698.0 138.056229 12495.0 147.045197 11986.0 181.18306 2658.0 209.029037 10550.0 227.095734 10735.0 267.066071 2982.0 286.10849 157332.0 364.324463 2907.0 428.553192 3051.0 453.308685 2800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123087 PEPMASS=587.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC(C)=O INCHI=InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 INCHIAUX=VJPARTQOILTISJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123087 SCANS=20652 59.013371 7659.0 68.997864 5303.0 92.928917 2912.0 104.026741 95949.0 118.661713 4146.0 120.02137 3861.0 137.116196 3330.0 148.016754 184208.0 174.974579 2908.0 176.011627 1770166.0 180.006287 19222.0 180.023346 3126.0 185.407379 3236.0 191.035172 1570582.0 198.032669 40403.0 213.024734 3457.0 213.055634 25520.0 229.091095 3099.0 242.02095 7101.0 257.042969 3091.0 452.970642 3449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123088 PEPMASS=565.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC(C)=O INCHI=InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 INCHIAUX=VJPARTQOILTISJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123088 SCANS=20653 55.149071 3368.0 57.033958 53645.0 66.730164 4289.0 69.0336 24514.0 69.744919 3696.0 71.012787 4269.0 71.049461 272118.0 71.333878 3242.0 73.028557 7604.0 75.043877 17716.0 75.786072 3975.0 81.033508 3849.0 82.382233 4976.0 83.04908 19662.0 85.028549 285947.0 87.044052 6186.0 97.027946 7230.0 99.043694 7081.0 104.264923 4165.0 109.027634 17942.0 111.043648 5842.0 127.038353 6129.0 129.053802 13203.0 129.983826 3402.0 136.182739 4137.0 200.008881 6658.0 203.590012 3895.0 208.732132 4069.0 213.373749 4003.0 215.03125 456818.0 227.051407 20876.0 313.08847 6923.0 315.103729 19140.0 354.806 4230.0 373.109833 1708760.0 419.092377 35175.0 505.125488 13221.0 561.683044 4867.0 565.152161 8364121.0 568.640442 5745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123089 PEPMASS=543.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC(C)=O INCHI=InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 INCHIAUX=VJPARTQOILTISJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123089 SCANS=20654 53.03912 15136.0 55.018459 4440.0 55.05471 8519.0 57.03392 137133.0 59.049549 7172.0 61.028851 55476.0 69.033836 370617.0 71.013138 25160.0 71.049477 754635.0 73.028687 32151.0 75.044327 32808.0 81.033691 202232.0 83.013039 20939.0 83.049309 161431.0 85.02858 1152993.0 87.044243 29833.0 89.039047 6090.0 97.028412 482544.0 99.043907 117981.0 101.023247 6890.0 103.039047 7426.0 104.309624 4064.0 105.033379 7581.0 109.028343 678660.0 111.043907 106129.0 115.038933 16513.0 117.032898 6070.0 122.036247 29276.0 124.731712 4140.0 127.038857 464309.0 129.054474 204964.0 133.028305 871611.0 134.036026 6264.0 137.059631 178031.0 139.038788 58225.0 145.04953 167727.0 147.064987 36553.0 149.059219 83194.0 150.031509 21907.0 161.023422 18557.0 165.054626 135241.0 169.049347 133960.0 178.025909 429604.0 187.059952 286559.0 189.075775 5908.0 193.049408 5784665.0 205.070526 1254352.0 209.432571 5419.0 209.451584 6748.0 237.077179 4369.0 261.075806 8079.0 297.097626 14545.0 301.887085 5312.0 350.569183 3887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123090 PEPMASS=577.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC(C)=O INCHI=InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3 INCHIAUX=VJPARTQOILTISJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123090 SCANS=20655 50.2089 2473.0 82.396187 3021.0 98.877724 2463.0 108.413483 2761.0 146.961151 33766.0 174.956421 24729.0 176.011612 29691.0 191.034866 37941.0 304.91568 23609.0 309.834747 3033.0 372.902191 3155.0 391.433167 3086.0 406.359619 3053.0 577.131287 11747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123091 PEPMASS=157.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(methylethylidene)butanedioic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=GYXGAEAOIFNGAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123091 SCANS=20656 89.023979 4038.0 104.29882 2206.0 108.33387 1954.0 113.060677 457100.0 114.863579 2181.0 118.666054 2417.0 127.94545 2072.0 136.222382 2372.0 156.894867 47613.0 157.050491 46610.0 157.863571 4982.0 159.640686 2452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123092 PEPMASS=141.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(methylethylidene)butanedioic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=GYXGAEAOIFNGAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123092 SCANS=20657 55.01825 16332.0 55.945759 14090.0 56.965309 8831.0 57.935188 2770.0 58.961311 2775.0 59.049549 104253.0 60.650681 2301.0 65.038963 194038.0 67.054604 1195196.0 67.93528 29924.0 71.049431 28803.0 82.060448 2053.0 82.396248 2345.0 82.492607 2264.0 85.040169 2263.0 85.064987 10957.0 95.049156 508974.0 99.93557 2405.0 104.282448 2861.0 108.080429 5123.0 111.114792 2210.0 112.966728 8655.0 113.050499 3329.0 113.059563 94483.0 116.971931 15316.0 117.945351 5116.0 124.63028 2294.0 130.977127 3095.0 135.955505 2360.0 136.202896 2224.0 139.98819 2790.0 140.951187 16967.0 141.05455 20304.0 146.974258 3511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123093 PEPMASS=475.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-bromophenyl 1-(4-ethoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1 INCHI=InChI=1S/C26H23BrN2O2/c1-2-31-20-12-10-17(11-13-20)25-24-22(21-8-3-4-9-23(21)28-24)14-15-29(25)26(30)18-6-5-7-19(27)16-18/h3-13,16,25,28H,2,14-15H2,1H3 INCHIAUX=ZOZXMACHWZWICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123093 SCANS=20658 50.015579 5549.0 51.023369 33729.0 52.03109 16944.0 53.107151 2810.0 55.018131 19577.0 60.36478 3272.0 61.873619 2662.0 79.017807 6457.0 85.168167 2586.0 91.05407 6067.0 94.040916 14378.0 94.719917 2599.0 98.035767 4907.0 98.062653 2567.0 103.054024 10840.0 107.04908 176960.0 107.057266 7149.0 112.015572 3467.0 115.054222 5906.0 117.069771 27442.0 118.654587 3808.0 122.059998 3340.0 130.064804 12962.0 130.949234 44698.0 131.049088 86404.0 131.853622 2769.0 132.946854 6554.0 135.080307 92674.0 143.072495 20169.0 144.080734 470275.0 150.091858 3838.0 154.064896 7162.0 154.949356 4609.0 156.167648 3127.0 157.976395 3596.0 158.943085 3531.0 159.079865 5500.0 169.07634 6179.0 172.959717 38914.0 174.958344 4187.0 182.94368 1092857.0 184.941177 102975.0 204.07988 6706.0 205.088181 3932.0 206.09668 3658.0 215.460831 3406.0 217.087662 5787.0 218.095383 30540.0 219.102737 11811.0 220.111755 13734.0 230.096512 32658.0 231.079193 4004.0 231.104141 5944.0 232.075058 44806.0 233.083038 32046.0 236.107025 27416.0 246.090866 55888.0 247.099121 51317.0 248.106659 56598.0 264.137421 5314.0 276.137939 58133.0 310.992828 6497.0 326.017334 6367.0 328.015045 5530.0 332.026215 6396.0 353.027832 787593.0 475.092224 99176.0 482.181122 3316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123094 PEPMASS=473.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-bromophenyl 1-(4-ethoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1 INCHI=InChI=1S/C26H23BrN2O2/c1-2-31-20-12-10-17(11-13-20)25-24-22(21-8-3-4-9-23(21)28-24)14-15-29(25)26(30)18-6-5-7-19(27)16-18/h3-13,16,25,28H,2,14-15H2,1H3 INCHIAUX=ZOZXMACHWZWICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123094 SCANS=20659 78.918671 152885.0 92.388893 3535.0 104.301376 2416.0 154.391174 3015.0 172.886612 3773.0 197.955978 11874.0 200.880722 30028.0 230.986633 6149.0 231.069443 13737.0 232.076645 892907.0 233.084412 483566.0 262.123596 314321.0 266.985077 5518.0 268.868591 4626.0 292.986206 3029.0 336.853333 5213.0 338.005188 18261.0 366.978058 5416.0 432.97113 10461.0 452.976624 13104.0 472.977661 16445.0 473.08667 375798.0 867.007935 3553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123095 PEPMASS=497.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-bromophenyl 1-(4-ethoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1 INCHI=InChI=1S/C26H23BrN2O2/c1-2-31-20-12-10-17(11-13-20)25-24-22(21-8-3-4-9-23(21)28-24)14-15-29(25)26(30)18-6-5-7-19(27)16-18/h3-13,16,25,28H,2,14-15H2,1H3 INCHIAUX=ZOZXMACHWZWICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123095 SCANS=20660 51.886429 2467.0 55.892948 2424.0 59.345371 2680.0 69.992233 2401.0 81.975548 2693.0 89.213516 2462.0 92.380676 3291.0 100.009651 2459.0 104.28875 3106.0 107.049294 6041.0 141.246185 2903.0 157.544464 2467.0 233.952988 25082.0 286.119751 12094.0 497.083313 252928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123096 PEPMASS=519.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-bromophenyl 1-(4-ethoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1 INCHI=InChI=1S/C26H23BrN2O2/c1-2-31-20-12-10-17(11-13-20)25-24-22(21-8-3-4-9-23(21)28-24)14-15-29(25)26(30)18-6-5-7-19(27)16-18/h3-13,16,25,28H,2,14-15H2,1H3 INCHIAUX=ZOZXMACHWZWICI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123096 SCANS=20661 78.918808 12787.0 85.67955 3195.0 85.732422 2669.0 92.386749 3715.0 108.990494 4236.0 130.92041 2627.0 130.992706 3285.0 142.992844 3674.0 168.989914 5995.0 177.329391 2820.0 185.413498 2715.0 192.989594 6059.0 230.986496 2837.0 232.076553 68369.0 232.101822 2982.0 233.084381 83588.0 233.107986 4465.0 242.986465 6072.0 254.987244 3545.0 262.123322 14265.0 266.987122 10202.0 278.983185 3181.0 290.987335 3671.0 316.983673 4203.0 328.9823 4234.0 340.983307 12008.0 366.980408 6089.0 409.976562 5327.0 410.762878 2651.0 454.973511 5735.0 473.087158 57944.0 478.972961 16032.0 498.979706 20142.0 518.970642 80665.0 519.157104 18355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123097 PEPMASS=418.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(4-chlorophenyl)methoxy]ethyl}-5-hydroxy-2-methylindole-3 -carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOCc2ccc(Cl)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H24ClNO5/c1-15-21(22(26)29-12-11-27-2)19-13-18(25)7-8-20(19)24(15)9-10-28-14-16-3-5-17(23)6-4-16/h3-8,13,25H,9-12,14H2,1-2H3 INCHIAUX=CZCSSFAUMUGKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123097 SCANS=20662 73.956352 3557.0 82.402573 3301.0 87.503906 2477.0 89.038551 19505.0 89.227913 2528.0 91.054321 3108.0 94.636917 2609.0 98.999741 4278.0 103.053993 11557.0 104.291817 2916.0 117.068779 3219.0 118.662033 3560.0 119.0765 3849.0 119.085327 61187.0 120.088722 62445.0 121.092079 17362.0 125.015053 2090729.0 127.012337 12198.0 136.220566 4254.0 139.030487 20910.0 145.052399 4282.0 146.059677 15892.0 146.096161 3719.0 154.975311 2826.0 159.067413 21698.0 160.075485 18938.0 170.515305 3416.0 172.038315 4305.0 173.046844 221298.0 174.054688 95597.0 174.090988 35312.0 187.061951 36418.0 188.070129 10957.0 200.069824 34724.0 202.049728 11372.0 216.06485 14611.0 218.080322 11880.0 270.068054 5636.0 298.060883 3628.0 342.088196 1722930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123098 PEPMASS=440.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(4-chlorophenyl)methoxy]ethyl}-5-hydroxy-2-methylindole-3 -carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOCc2ccc(Cl)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H24ClNO5/c1-15-21(22(26)29-12-11-27-2)19-13-18(25)7-8-20(19)24(15)9-10-28-14-16-3-5-17(23)6-4-16/h3-8,13,25H,9-12,14H2,1-2H3 INCHIAUX=CZCSSFAUMUGKEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123098 SCANS=20663 50.550549 2366.0 55.495041 3071.0 57.473202 2581.0 60.823261 2521.0 87.293228 2680.0 90.83223 2491.0 104.295807 3144.0 104.302658 2740.0 127.012001 3368.0 171.346512 2379.0 206.410522 2762.0 273.164673 2747.0 311.948517 2343.0 316.043457 3189.0 415.636078 2757.0 440.122772 1721207.0 440.1987 145457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123099 PEPMASS=289.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=32449-99-3 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123099 SCANS=20664 53.38588 2262.0 59.013371 9801.0 66.753471 2887.0 71.01342 56871.0 74.104134 2153.0 82.411942 3072.0 88.040161 499287.0 91.150017 2299.0 104.302856 3279.0 114.019531 13212.0 114.69696 2458.0 115.003571 81987.0 123.101486 2604.0 130.066391 18545.0 132.030075 234603.0 146.060974 37031.0 156.045181 28915.0 173.071686 53978.0 174.055969 69075.0 174.071579 4167.0 225.007095 3090.0 245.093323 32915.0 271.072662 4547.0 289.082947 271984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123100 PEPMASS=291.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=32449-99-3 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123100 SCANS=20665 63.35778 2513.0 74.023903 104348.0 77.039284 2518.0 88.039421 131552.0 92.38224 3346.0 102.638763 2834.0 103.054169 11466.0 104.288696 4173.0 116.034126 35011.0 118.654663 3135.0 128.04892 4473.0 130.065002 3771397.0 131.068344 11691.0 134.044586 342515.0 151.95697 2786.0 154.065323 4344.0 157.977325 3065.0 158.060104 12736.0 170.058548 2837.0 170.19368 2499.0 176.070816 15556.0 182.060104 17103.0 185.071304 3965.0 199.086288 17935.0 227.081741 10523.0 245.090927 22380.0 258.998779 2855.0 273.085938 61301.0 273.116913 3939.0 290.053589 2747.0 291.096497 74460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123101 PEPMASS=313.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=32449-99-3 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123101 SCANS=20666 52.467949 2013.0 53.690601 2197.0 73.44059 2213.0 84.960037 4557.0 91.054314 41041.0 101.106712 2146.0 130.064957 4708.0 133.685074 2520.0 136.199783 2502.0 149.023148 13949.0 156.026688 46192.0 170.261276 2502.0 198.052444 20014.0 248.899689 2463.0 261.716431 2373.0 295.068939 4609.0 304.659607 2474.0 313.078705 462537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123102 PEPMASS=579.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=32449-99-3 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(N=C(O)Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=VAFNMNRKDDAKRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123102 SCANS=20667 51.448139 2758.0 54.66584 2930.0 68.106201 2594.0 68.798958 2557.0 71.013496 24268.0 88.040176 189836.0 92.386017 2756.0 106.862228 2835.0 107.033836 2867.0 115.003357 29606.0 128.483215 3275.0 132.030212 78510.0 146.061432 17263.0 156.045364 15168.0 156.246155 2776.0 173.071762 19713.0 173.611404 2819.0 174.056595 6069.0 208.960678 3248.0 208.978958 3809.0 221.642334 2622.0 249.167236 2534.0 276.755615 2678.0 289.083008 261669.0 395.356171 2930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123103 PEPMASS=412.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-{[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]methyl}isoxazole-3-carbo xylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)on1 INCHI=InChI=1S/C19H17N5O4S/c1-3-27-18(26)14-8-13(28-23-14)9-29-19-22-15-16(20-10-21-17(15)25)24(19)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3,(H,20,21,25) INCHIAUX=LFJKWZDYKUQLOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123103 SCANS=20668 51.85305 2838.0 53.002499 12920.0 54.03426 30664.0 69.974968 30993.0 73.953644 3361.0 80.013321 40323.0 82.028908 37715.0 82.065437 5383.0 84.985443 5518.0 86.005692 7412.0 91.054314 22728.0 92.378227 4103.0 98.023499 54372.0 104.286369 4678.0 105.069412 15946.0 110.059692 12042.0 111.984947 26428.0 118.064957 13545.0 126.018417 82328.0 127.025208 3197.0 129.995743 42475.0 130.064804 14858.0 134.497055 2968.0 136.190002 3123.0 139.991318 28502.0 140.99884 5724.0 143.059982 35744.0 145.075882 3839.0 149.045441 7948.0 150.037186 17082.0 150.780029 3199.0 154.049927 6777.0 157.075668 5537.0 158.027283 3598.0 158.07106 6656.0 162.037201 58397.0 167.002213 76335.0 172.087128 5080.0 175.031967 28367.0 182.071304 5589.0 184.087509 5490.0 187.031998 69513.0 189.047684 40960.0 190.031952 51978.0 193.042496 79781.0 194.027161 3509.0 198.065796 6269.0 199.07312 6565.0 200.081757 58400.0 202.043091 38134.0 203.050385 6027.0 204.057465 3969.0 209.08136 5879.0 212.081772 147868.0 214.042862 21855.0 215.027451 44535.0 216.058563 26415.0 225.074814 4119.0 227.091873 116280.0 227.116211 6041.0 230.037949 124174.0 231.045334 3915.0 232.031189 4584.0 232.05397 55063.0 233.036987 6382.0 237.075928 14974.0 238.08403 21416.0 239.038025 59067.0 239.0923 18174.0 242.036835 3937.0 243.032684 17550.0 244.053345 253501.0 251.090866 5534.0 256.041748 4612.0 257.048615 3730759.0 258.056366 449349.0 259.064117 218212.0 267.088318 23000.0 269.049774 3776.0 271.064178 152186.0 278.104401 4978.0 283.064331 19172.0 285.078766 22487.0 286.088379 16956.0 292.082123 19395.0 299.059113 321603.0 300.573547 3793.0 310.073547 24500.0 313.074188 7930.0 322.074921 21707.0 338.068634 34751.0 339.078156 5996.0 340.085236 240543.0 366.063965 22471.0 384.075256 262495.0 412.106354 1409949.0 414.729614 3782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123104 PEPMASS=410.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 5-{[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]methyl}isoxazole-3-carbo xylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)on1 INCHI=InChI=1S/C19H17N5O4S/c1-3-27-18(26)14-8-13(28-23-14)9-29-19-22-15-16(20-10-21-17(15)25)24(19)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3,(H,20,21,25) INCHIAUX=LFJKWZDYKUQLOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123104 SCANS=20669 55.11832 2487.0 57.97522 205143.0 65.014107 34607.0 65.998253 26224.0 67.162804 2606.0 92.025253 17959.0 92.382027 3130.0 97.33741 2667.0 155.061615 231623.0 156.056778 55238.0 182.072754 4330.0 187.033142 5083.0 197.059723 130834.0 197.07991 6194.0 198.067886 34610.0 208.238434 2510.0 215.503723 3455.0 223.063431 16308.0 225.078323 115984.0 228.023682 70677.0 255.034943 507914.0 256.042786 812556.0 257.050079 14201.0 285.08136 3931.0 379.058258 3445.0 410.094177 38324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123105 PEPMASS=434.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 5-{[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]methyl}isoxazole-3-carbo xylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)on1 INCHI=InChI=1S/C19H17N5O4S/c1-3-27-18(26)14-8-13(28-23-14)9-29-19-22-15-16(20-10-21-17(15)25)24(19)12-6-4-11(2)5-7-12/h4-8,10H,3,9H2,1-2H3,(H,20,21,25) INCHIAUX=LFJKWZDYKUQLOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123105 SCANS=20670 52.585499 2804.0 66.661568 2547.0 87.251251 2547.0 110.691208 2911.0 146.909592 2647.0 164.300751 3165.0 171.029068 3021.0 176.031631 3251.0 177.038147 3030.0 202.999359 2776.0 206.52916 3080.0 234.349609 3040.0 244.053482 10957.0 249.074081 3682.0 271.063782 10138.0 279.030487 151631.0 280.038574 115662.0 281.045685 20219.0 289.06778 4331.0 294.053162 28186.0 299.058014 3398.0 314.064697 14164.0 321.040833 35848.0 361.060699 20092.0 362.067383 68009.0 388.045532 14769.0 390.098816 14952.0 394.553101 3080.0 406.057648 6326.0 434.088348 1628967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123106 PEPMASS=436.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-y lthio]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc4c(c3)OCO4)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-18(20(28)23-10-22-19)25-21(26)31-9-17(27)24-13-4-7-15-16(8-13)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=PPORIJJCLRARQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123106 SCANS=20671 57.042351 3516.0 63.836521 2912.0 68.025711 3133.0 80.013657 3627.0 92.049744 29399.0 92.368607 3597.0 118.064941 4535.0 118.645058 3356.0 120.044312 20456.0 130.065033 33003.0 131.073181 3922.0 145.076126 19528.0 148.02272 3404.0 148.039001 26245.0 148.075974 12856.0 150.037201 7273.0 157.076538 28067.0 158.060135 30341.0 158.492203 3561.0 159.068008 16995.0 160.039856 7247.0 161.047211 57806.0 162.03717 231870.0 164.053085 30487.0 169.076355 18807.0 172.086853 66514.0 174.037674 13776.0 175.032578 23003.0 184.087418 21399.0 185.069931 4766.0 185.094177 16594.0 189.048004 217381.0 190.032013 255613.0 193.042969 107608.0 198.065918 25437.0 202.042984 52623.0 207.059204 6055.0 211.074554 13540.0 212.081757 832818.0 213.089569 85605.0 216.058792 145430.0 217.04248 18829.0 226.043457 3922.0 228.057083 3829.0 230.038101 436071.0 237.07785 25267.0 238.084518 70410.0 239.092453 7626.0 244.053696 2540691.0 246.068466 4318.0 253.053986 21607.0 256.040649 12390.0 257.048828 215798.0 261.051086 4044.0 262.063995 80083.0 271.064484 1523316.0 299.059418 3388678.0 429.351959 3613.0 436.10788 48441.0 455.078247 3814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123107 PEPMASS=434.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-y lthio]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc4c(c3)OCO4)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-18(20(28)23-10-22-19)25-21(26)31-9-17(27)24-13-4-7-15-16(8-13)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=PPORIJJCLRARQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123107 SCANS=20672 53.322529 2976.0 54.32851 2712.0 57.975201 94807.0 65.014061 123628.0 65.998108 75385.0 68.013657 4939.0 78.471024 2506.0 78.972 2695.0 87.018303 2519.0 92.025291 65755.0 93.009209 4175.0 95.978859 4071.0 96.986954 3751.0 105.435951 3433.0 106.119087 3198.0 115.913368 2646.0 123.997566 4176.0 134.024246 2931.0 135.030701 3966.0 146.024841 5753.0 155.0616 675586.0 156.05661 17532.0 162.019562 32007.0 162.473495 2697.0 177.996689 13324.0 182.072449 43062.0 187.033447 30828.0 197.059662 48741.0 198.067535 15705.0 208.007614 74239.0 214.044327 12990.0 223.062286 4697.0 225.078278 578526.0 228.024002 13383.0 228.060669 3747.0 230.039627 3968.0 234.436478 3355.0 236.069931 10314.0 237.079437 5093.0 239.08107 11226.0 241.073654 14075.0 255.034668 187078.0 256.04248 259629.0 257.050415 180749.0 269.050568 17715.0 271.066193 43369.0 297.044891 40460.0 297.900513 4332.0 331.107574 14151.0 360.110809 35686.0 434.092834 325895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123108 PEPMASS=458.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-y lthio]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc4c(c3)OCO4)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-18(20(28)23-10-22-19)25-21(26)31-9-17(27)24-13-4-7-15-16(8-13)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=PPORIJJCLRARQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123108 SCANS=20673 56.890541 2752.0 82.39431 3054.0 104.908401 3007.0 143.835938 3146.0 263.642731 3029.0 279.031189 105251.0 280.03949 22814.0 321.042053 10094.0 458.08905 2394790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123109 PEPMASS=869.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-y lthio]acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc4c(c3)OCO4)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H17N5O4S/c1-12-2-5-14(6-3-12)26-19-18(20(28)23-10-22-19)25-21(26)31-9-17(27)24-13-4-7-15-16(8-13)30-11-29-15/h2-8,10H,9,11H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=PPORIJJCLRARQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123109 SCANS=20674 65.014359 3985.0 73.912811 3124.0 88.529678 2888.0 90.021393 3075.0 92.380577 3181.0 104.28878 5299.0 114.340393 4243.0 118.655983 4583.0 155.061554 40812.0 158.620667 4341.0 182.073715 3968.0 185.379868 4457.0 185.398575 4501.0 192.683838 3781.0 198.013138 3718.0 219.2453 3872.0 225.078339 32339.0 242.055603 3412.0 255.034775 5495.0 256.042908 14581.0 257.049377 6088.0 273.583771 3997.0 430.364807 4346.0 434.092834 68097.0 496.258087 3740.0 549.516785 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123110 PEPMASS=335.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prostaglandin A1 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C=CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 INCHIAUX=BGKHCLZFGPIKKU-LDDQNKHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123110 SCANS=20675 56.0242 2076.0 57.0341 2940.0 62.79459 2098.0 64.342484 2100.0 64.476349 2197.0 66.753967 2584.0 92.392807 2722.0 113.097221 12971.0 191.144653 3676.0 209.117401 2716.0 220.665787 2643.0 235.134628 14753.0 261.890015 3301.0 278.731628 2361.0 317.211853 40935.0 335.223938 24807.0 543.201782 2410.0 570.465942 2188.0 618.903442 2174.0 640.823669 2541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123111 PEPMASS=359.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prostaglandin A1 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C=CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 INCHIAUX=BGKHCLZFGPIKKU-LDDQNKHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123111 SCANS=20676 55.05471 3507.0 56.96529 14002.0 60.634998 2674.0 67.054581 12917.0 82.409523 2952.0 91.126244 2999.0 92.384132 3173.0 93.069733 2769.0 104.291901 2711.0 105.069778 3398.0 109.100739 6693.0 119.085907 2888.0 131.085007 3291.0 136.216049 3211.0 144.887589 2931.0 301.215973 11556.0 302.220551 3594.0 341.208923 26425.0 357.172913 3373.0 357.463135 4461.0 359.218781 3637575.0 375.183685 18295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123112 PEPMASS=319.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prostaglandin A1 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C=CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 INCHIAUX=BGKHCLZFGPIKKU-LDDQNKHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123112 SCANS=20677 53.00285 3043.0 53.039051 19214.0 55.018291 32735.0 55.054729 109291.0 57.03389 3503.0 57.070351 27096.0 60.607571 2347.0 60.711182 2466.0 63.344509 2681.0 63.348148 2847.0 65.038918 4449.0 66.750061 3665.0 67.054626 171275.0 69.070236 59249.0 71.049461 6074.0 71.085983 5960.0 73.960983 2884.0 79.054482 154279.0 81.033699 5633.0 81.070091 117448.0 82.405708 3458.0 83.049553 5211.0 83.0858 40448.0 90.0802 2983.0 91.054352 243487.0 93.069977 153663.0 95.04908 21101.0 95.085587 96900.0 97.064621 15714.0 97.101219 5665.0 103.053902 12667.0 104.926407 2770.0 105.069847 313743.0 107.049133 83554.0 107.08535 54109.0 109.064987 21218.0 109.101097 31244.0 111.080353 12041.0 115.054283 17637.0 117.069763 125050.0 119.048889 13727.0 119.085487 151776.0 119.094963 6084.0 121.064827 70242.0 121.101082 18083.0 123.080177 34812.0 128.061661 16382.0 129.069778 107808.0 130.077789 4361.0 131.085495 157329.0 131.408936 2971.0 133.064682 194770.0 133.101013 62743.0 135.080719 28010.0 135.116577 19587.0 141.06955 11575.0 142.077866 5731.0 143.085358 72828.0 145.064941 21896.0 145.101166 65662.0 147.080368 126117.0 147.116394 35977.0 149.096375 4853.0 149.132523 4673.0 153.090515 2735.0 155.085037 14632.0 156.093353 3690.0 157.064789 5628.0 157.101242 37218.0 159.080383 14153.0 159.116745 35057.0 161.095825 34108.0 161.132278 52217.0 163.111542 17166.0 167.085464 15495.0 169.101028 15620.0 171.11647 41597.0 173.096191 10608.0 173.132355 75771.0 175.111404 14530.0 175.147644 19959.0 177.126785 5726.0 181.100922 12385.0 183.116653 11598.0 185.094467 6409.0 185.13237 53428.0 187.112152 20812.0 187.148102 20141.0 189.127411 26228.0 191.142838 30739.0 195.116684 6602.0 197.131714 5372.0 199.111389 5330.0 199.147141 25610.0 201.127121 11072.0 203.143005 70700.0 205.157806 2911.0 209.131607 12726.0 209.285828 4326.0 209.30452 3755.0 213.126953 11439.0 213.16391 3281.0 217.158249 13177.0 219.138092 4606.0 227.140991 3361.0 231.138306 6722.0 241.193756 17788.0 245.227188 4488.0 255.210495 33371.0 259.204559 18893.0 265.194427 20048.0 273.186707 3707.0 273.22049 110784.0 283.131165 4236.0 283.205139 160841.0 301.215637 1046666.0 319.1875 12152.0 319.225586 140513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123113 PEPMASS=671.453 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=prostaglandin A1 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1C=CC(=O)C1CCCCCCC(=O)O INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 INCHIAUX=BGKHCLZFGPIKKU-LDDQNKHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123113 SCANS=20678 57.758732 2624.0 60.048191 2696.0 76.494919 2780.0 81.387627 2713.0 83.130699 2726.0 92.392937 4327.0 109.065918 4785.0 113.097221 6717.0 115.326767 3264.0 143.651978 2766.0 155.593369 2626.0 158.419464 2709.0 178.9711 3121.0 191.143631 5085.0 209.213409 6828.0 235.133102 35979.0 273.222168 10659.0 281.464294 3194.0 312.239868 3503.0 317.211761 158650.0 335.221863 43473.0 449.270233 3293.0 561.490601 3415.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123114 PEPMASS=428.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}indole-3-c arboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H25N3O6/c1-15-21(22(27)31-13-12-30-2)19-14-18(26)8-9-20(19)24(15)11-3-10-23-16-4-6-17(7-5-16)25(28)29/h4-9,14,23,26H,3,10-13H2,1-2H3 INCHIAUX=PYDVRIZJUBOFJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123114 SCANS=20679 55.475109 3001.0 63.553581 3445.0 67.041908 12255.0 71.478401 2810.0 73.956833 2881.0 77.959534 3037.0 87.397537 2946.0 93.057457 6785.0 103.093628 3664.0 104.04921 6699.0 105.057213 7635.0 105.069633 6962.0 106.064957 6980.0 115.054138 38930.0 117.057472 19729.0 118.064987 31053.0 121.052017 31764.0 130.065475 22385.0 131.048676 6759.0 132.056656 4738.0 132.080688 178243.0 133.06459 21981.0 133.088425 95121.0 137.047089 414490.0 142.065353 16630.0 143.072693 4095.0 146.059967 47996.0 151.050156 1962583.0 159.067917 7680.0 160.075607 1327516.0 162.07843 6851.0 163.062119 5336.0 165.077988 46628.0 170.059662 4700.0 173.046951 18507.0 174.054886 815712.0 176.070663 7808.0 177.065475 4788.0 179.081467 126979.0 186.090988 5951.0 187.062851 14158.0 188.070419 321264.0 200.07106 31283.0 204.065887 7092.0 214.086212 5220.0 264.120453 5937.0 292.935089 3013.0 326.14856 19621.0 328.943207 2921.0 350.157745 3982.0 352.128632 2302187.0 370.13916 144219.0 383.828888 3314.0 396.153015 34159.0 412.185944 7501.0 452.984131 3365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123115 PEPMASS=472.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}indole-3-c arboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H25N3O6/c1-15-21(22(27)31-13-12-30-2)19-14-18(26)8-9-20(19)24(15)11-3-10-23-16-4-6-17(7-5-16)25(28)29/h4-9,14,23,26H,3,10-13H2,1-2H3 INCHIAUX=PYDVRIZJUBOFJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123115 SCANS=20680 73.968681 2655.0 80.947807 2262.0 104.31002 3361.0 135.967697 2705.0 137.035522 15110.0 144.045303 4614.0 145.052643 5220.0 146.060928 33913.0 148.697342 2515.0 160.040466 5240.0 163.051575 3241.0 172.040329 200355.0 174.055649 3809.0 189.042816 6106.0 190.051117 11232.0 208.729492 11867.0 247.085938 3307.0 248.092728 261452.0 264.229309 2664.0 426.167267 313274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123116 PEPMASS=450.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}indole-3-c arboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H25N3O6/c1-15-21(22(27)31-13-12-30-2)19-14-18(26)8-9-20(19)24(15)11-3-10-23-16-4-6-17(7-5-16)25(28)29/h4-9,14,23,26H,3,10-13H2,1-2H3 INCHIAUX=PYDVRIZJUBOFJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123116 SCANS=20681 66.466469 2745.0 119.84269 3266.0 136.21669 2953.0 137.481369 2716.0 148.913635 3057.0 193.882004 3157.0 208.659912 13798.0 264.09613 3106.0 265.966583 3013.0 280.921051 3544.0 303.216705 3517.0 349.389008 3013.0 353.070312 3020.0 420.511292 3269.0 450.163025 3871953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123117 PEPMASS=426.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}indole-3-c arboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12 INCHI=InChI=1S/C22H25N3O6/c1-15-21(22(27)31-13-12-30-2)19-14-18(26)8-9-20(19)24(15)11-3-10-23-16-4-6-17(7-5-16)25(28)29/h4-9,14,23,26H,3,10-13H2,1-2H3 INCHIAUX=PYDVRIZJUBOFJF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123117 SCANS=20682 53.503151 2670.0 75.044724 13963.0 78.03476 4169.0 80.111259 2814.0 90.034554 3457.0 91.0186 18257.0 104.050781 3727.0 107.037567 13101.0 117.034523 15412.0 118.029808 14830.0 120.045464 5174.0 131.037674 5174.0 132.044678 4819.0 134.02446 6455.0 136.040375 18998.0 136.241623 3547.0 137.035583 117749.0 137.047485 4232.0 144.045349 105728.0 145.05307 56141.0 146.06105 275507.0 148.04071 23866.0 151.051239 3136.0 155.90361 3327.0 160.040268 83283.0 161.048248 12699.0 162.055756 18626.0 163.051254 30695.0 171.032944 4691.0 172.040421 1420604.0 174.056061 41687.0 188.035431 6685.0 189.042999 60895.0 190.051086 57951.0 204.030121 15994.0 216.068314 3890.0 247.085297 33158.0 248.09288 1335814.0 350.111847 4649.0 426.167267 1529536.0 451.479584 3261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123118 PEPMASS=360.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-6-4-10(5-7-11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=SUWKBTLYLHQZKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123118 SCANS=20683 53.03899 6283.0 56.302521 2979.0 57.045189 8083.0 58.995419 6521.0 66.740402 3133.0 67.054428 7440.0 84.985611 22103.0 86.005913 4472.0 94.040894 3843.0 94.065117 55409.0 95.049049 83584.0 104.049171 19096.0 105.033043 3897.0 106.039978 4803.0 107.023857 7202.0 107.048927 83093.0 108.044258 58952.0 108.055557 14947.0 110.035263 4679.0 111.042427 5184.0 121.02861 12894.0 122.059837 538666.0 124.050537 19665.0 126.011909 6436.0 132.044281 78367.0 133.028061 21628.0 133.051895 126763.0 134.034805 6320.0 135.079971 7123.0 136.050659 6136.0 136.201691 3774.0 137.045593 105739.0 139.990921 46221.0 147.03038 3971.0 148.039108 16819.0 148.075668 22295.0 149.032852 6253.0 149.04567 140770.0 150.054291 480136.0 150.091217 19438.0 150.995789 43728.0 151.0392 11048.0 151.061142 369116.0 152.027313 13089.0 153.022827 13450.0 154.006485 8213.0 159.826035 3210.0 160.076111 6420.0 161.045395 18534.0 161.083221 89119.0 162.053223 88355.0 163.046371 7538.0 163.061066 163859.0 168.022247 98497.0 170.037842 16763.0 176.069946 16337.0 177.022537 13435.0 178.086777 8071.0 179.055695 6399.0 181.017532 1422505.0 183.033157 19845.0 186.032791 14229.0 195.033203 3925272.0 205.603973 3305.0 213.043274 37346.0 222.043884 18558.0 223.027969 5051816.0 236.059799 41113.0 342.099976 38148.0 360.111389 119670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123119 PEPMASS=358.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-6-4-10(5-7-11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=SUWKBTLYLHQZKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123119 SCANS=20684 50.371819 1976.0 50.768711 2083.0 50.88974 2664.0 57.975262 15102.0 65.998108 3167.0 79.030006 25843.0 81.824219 2821.0 82.405968 2474.0 95.707489 2631.0 103.149323 2458.0 106.0411 14022.0 122.037117 2646.0 134.024002 17450.0 138.01384 18708.0 142.115479 2708.0 146.024536 17904.0 147.031525 9066.0 149.046844 218200.0 152.02916 8961.0 165.042496 3708.0 179.003586 87002.0 179.020447 4462.0 180.0112 355211.0 181.019058 138578.0 193.019485 5491.0 195.034805 37278.0 208.044189 25463.0 221.014404 23585.0 255.077042 17963.0 284.11615 13304.0 358.09848 122719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123120 PEPMASS=382.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-6-4-10(5-7-11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=SUWKBTLYLHQZKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123120 SCANS=20685 60.531281 3091.0 66.736153 2948.0 91.691551 2887.0 92.366692 3466.0 109.973999 2645.0 111.883568 2702.0 118.644524 2823.0 145.142685 2814.0 167.950317 3132.0 173.042206 10316.0 181.050385 2919.0 202.998779 3250.0 204.007294 87348.0 213.037292 3469.0 245.009598 30425.0 284.688751 2744.0 322.978394 2841.0 353.052551 6639.0 382.093628 3375659.0 396.864075 2978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123121 PEPMASS=717.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H17N5O3S/c1-3-24-11-6-4-10(5-7-11)19-12(22)8-25-16-20-13-14(21(16)2)17-9-18-15(13)23/h4-7,9H,3,8H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=SUWKBTLYLHQZKH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123121 SCANS=20686 58.692551 3607.0 66.751923 4092.0 92.390556 3693.0 96.950706 3007.0 124.75132 3139.0 134.024368 4841.0 143.534912 3197.0 146.025681 3882.0 149.0466 51527.0 157.991196 3989.0 179.003464 19254.0 180.0112 82164.0 181.018799 29207.0 255.074387 3410.0 262.563843 2966.0 322.365723 3351.0 358.097992 100812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123122 PEPMASS=317.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1O5GMZ CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(=O)CCCC=Cc2c(O)cc(O)cc2C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3/b9-4+/t12-/m0/s1 INCHIAUX=IDRIRNCRDAJRDI-KFRNIWOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123122 SCANS=20687 57.034019 60195.0 65.039032 3485.0 65.214523 2703.0 68.782387 2223.0 69.034157 3476.0 81.034073 9350.0 82.41378 2925.0 85.065567 3637.0 87.932137 2724.0 92.392487 2925.0 95.049744 3206.0 103.055481 19033.0 103.661499 2375.0 105.034439 5365.0 105.07032 5805.0 107.050346 25851.0 111.081291 5037.0 112.985558 98864.0 117.034309 2787.0 119.049873 16476.0 121.029556 2415.0 121.065857 3500.0 123.044762 5822.0 129.092163 41850.0 130.042297 70534.0 131.050125 308428.0 132.021469 12972.0 133.028854 19431.0 133.066406 4131.0 143.050049 26732.0 145.06575 3598.0 146.03717 4283.0 147.045013 74672.0 149.023514 19004.0 149.060593 45325.0 159.04512 19375.0 159.08165 17701.0 160.016617 99698.0 161.024002 9575.0 161.060791 38635.0 163.039932 2792.0 164.412064 2694.0 174.032211 20202.0 175.040024 217330.0 175.075867 9978.0 180.973282 12239.0 185.060822 4632.0 187.039963 80391.0 188.047302 4309.0 193.050522 3477.0 203.071533 13466.0 206.022507 2700.0 209.849823 2786.0 217.38385 2509.0 220.038086 2583.0 247.133102 3482.0 261.112976 4393.0 273.149689 41045.0 274.453461 2638.0 288.884125 3852.0 289.14505 5886.0 299.129456 21505.0 317.139282 1015586.0 342.014587 3240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123123 PEPMASS=319.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O5GMZ CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(=O)CCCC=Cc2c(O)cc(O)cc2C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3/b9-4+/t12-/m0/s1 INCHIAUX=IDRIRNCRDAJRDI-KFRNIWOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123123 SCANS=20688 53.002602 5408.0 55.01833 105490.0 55.054691 14526.0 60.540501 2977.0 67.05455 28392.0 68.993698 2809.0 68.997337 21416.0 69.070236 263223.0 71.013321 10100.0 71.04937 10048.0 79.05442 18101.0 81.033768 2813.0 81.070053 21355.0 83.049393 12460.0 85.064987 81399.0 91.054077 38578.0 91.05925 2903.0 93.069893 15409.0 95.049316 3874.0 95.085449 17443.0 96.064308 3062.0 96.952942 2573.0 97.064751 151977.0 103.054001 4446.0 105.069641 20195.0 105.508942 2830.0 107.085449 14091.0 108.457993 2545.0 108.907097 3109.0 109.10096 5363.0 115.054024 17793.0 117.069901 27608.0 119.048897 4868.0 119.085388 16621.0 121.064903 2679.0 123.044022 30866.0 125.095963 18864.0 128.061905 5821.0 129.069855 42560.0 131.04895 14143.0 131.085419 40310.0 133.064423 17918.0 133.101074 10240.0 137.022797 5231.0 137.095917 4103.0 141.069778 73664.0 143.08551 5161.0 144.057205 10053.0 145.064713 16034.0 147.044205 33429.0 147.080139 26684.0 149.059845 23061.0 151.038879 3248.0 151.111313 5293.0 153.069626 6438.0 155.085419 4019.0 157.064682 167780.0 159.044144 3729.0 159.080093 17585.0 160.052246 25848.0 161.059555 115137.0 163.038467 17374.0 163.07489 11947.0 165.018021 61575.0 165.054398 11547.0 165.070969 3321.0 167.034073 4596.0 167.086151 10942.0 169.064438 31388.0 171.080215 11266.0 173.059647 29230.0 174.06665 3705.0 175.039001 81216.0 175.07515 115756.0 176.046616 6580.0 177.054535 44211.0 177.090958 26217.0 181.064468 10633.0 183.080688 3320.0 184.051697 3067.0 185.059494 291471.0 186.066727 5729.0 187.07515 299423.0 189.054276 135271.0 189.089249 4354.0 191.033142 3273.0 193.049484 6861.0 195.08049 5171.0 197.059067 19492.0 198.067459 3996.0 199.075378 40495.0 200.08255 3816.0 201.054367 5732.0 201.090881 29813.0 203.069992 213862.0 205.049896 23237.0 205.085342 53146.0 210.067429 10585.0 211.075363 14096.0 213.054703 50013.0 213.090637 28768.0 213.127441 3986.0 214.061981 6763.0 215.069672 44867.0 215.106964 14335.0 217.085648 44173.0 221.080414 12793.0 223.07486 11836.0 225.090607 23226.0 226.062103 10828.0 227.069901 41088.0 227.105606 2936.0 228.077271 12719.0 229.085114 38259.0 231.040024 5361.0 231.064636 97768.0 231.102112 5124.0 233.079834 4274.0 236.083527 5461.0 239.105911 4717.0 240.078461 3223.0 240.115143 3344.0 241.086258 27051.0 241.120712 14105.0 243.101105 13704.0 245.080338 10817.0 249.074188 27979.0 250.098618 13929.0 255.107437 4666.0 255.137085 44875.0 257.152496 19264.0 259.099335 3254.0 265.121674 64982.0 267.085571 60923.0 275.162506 3085.0 283.132263 351596.0 301.142731 330429.0 319.153198 212540.0 319.187256 13096.0 319.223236 15729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123124 PEPMASS=301.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1O5GMZ CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(=O)CCCC=Cc2c(O)cc(O)cc2C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3/b9-4+/t12-/m0/s1 INCHIAUX=IDRIRNCRDAJRDI-KFRNIWOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123124 SCANS=20689 55.015678 4307.0 55.018311 66074.0 55.054668 15512.0 67.054604 32353.0 68.997482 25931.0 69.070221 160104.0 70.611473 2533.0 71.01297 12240.0 71.049438 21193.0 76.770958 2567.0 79.054581 30205.0 81.034012 3064.0 81.070023 16960.0 83.049202 3803.0 85.059334 4122.0 85.065002 119043.0 91.054367 41255.0 93.069962 22354.0 93.233849 2601.0 95.049042 6695.0 95.085228 12536.0 97.064827 97833.0 100.221046 2957.0 103.054077 4025.0 105.069748 39198.0 106.065529 2605.0 107.08522 12961.0 111.597969 2723.0 111.607971 2405.0 115.054367 25962.0 115.074821 5852.0 117.069702 25463.0 119.085533 21651.0 123.043892 31221.0 125.096283 14005.0 127.241081 3419.0 128.061829 12570.0 129.069809 55604.0 131.04892 13765.0 131.085495 39219.0 133.064575 15888.0 133.101425 23636.0 135.044296 4131.0 139.052551 2570.0 141.069778 81716.0 143.048828 3128.0 143.085999 4773.0 144.056427 4786.0 145.064514 15480.0 145.101486 5253.0 147.044281 37289.0 147.080338 18385.0 149.059357 15901.0 153.069931 5958.0 155.085388 5733.0 155.315826 2846.0 157.064743 176036.0 159.080215 18795.0 160.05191 33044.0 161.059509 84929.0 163.038849 16251.0 163.0755 6128.0 165.017593 40351.0 165.054764 5263.0 165.069138 4642.0 167.033051 6778.0 167.085266 5856.0 168.056488 5088.0 169.064209 36452.0 171.0802 16149.0 173.059525 39924.0 173.095398 6698.0 174.06752 3320.0 175.038696 105970.0 175.074936 73544.0 176.04599 4276.0 177.054382 43826.0 177.090469 3493.0 181.064774 19640.0 184.051712 4248.0 185.059509 182597.0 186.066803 4368.0 187.075165 286105.0 189.054291 94618.0 190.0616 3527.0 191.06897 3706.0 195.079788 13180.0 195.117172 4804.0 197.058746 29975.0 198.067688 14651.0 199.07547 48056.0 200.045456 3161.0 200.081467 3760.0 201.055786 5932.0 201.09137 21537.0 203.069992 150933.0 205.085571 3421.0 207.064972 3196.0 209.059509 6163.0 210.067078 14236.0 211.075409 16611.0 213.054382 50199.0 213.089966 34756.0 214.06218 12678.0 215.07019 71125.0 215.106781 12909.0 216.07756 5659.0 217.085815 66260.0 219.06366 3146.0 219.116699 3560.0 223.075012 22220.0 224.083862 3670.0 225.090469 21080.0 226.062622 21227.0 226.099213 3153.0 227.069931 65114.0 227.09462 4028.0 227.1064 4661.0 228.078308 22337.0 229.08551 48822.0 231.064941 53059.0 231.100708 4168.0 233.080154 10839.0 235.076126 5727.0 236.083893 13464.0 237.090424 11123.0 239.105515 13138.0 240.078217 5391.0 241.085236 54617.0 241.121613 15621.0 243.100861 16973.0 245.07933 3497.0 250.097504 21336.0 253.084229 3453.0 254.091873 5129.0 255.104095 8338.0 255.137161 47092.0 257.15329 3305.0 259.096924 5368.0 265.121918 92653.0 268.108337 3329.0 283.132294 388066.0 301.14267 303949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123125 PEPMASS=635.286 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1O5GMZ CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC(=O)CCCC=Cc2c(O)cc(O)cc2C(=O)O1 INCHI=InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3/b9-4+/t12-/m0/s1 INCHIAUX=IDRIRNCRDAJRDI-KFRNIWOLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123125 SCANS=20690 54.89677 2815.0 57.034321 4264.0 84.056137 2761.0 92.398857 3116.0 106.406219 2871.0 129.091904 3475.0 130.04184 7048.0 131.050049 41285.0 146.999756 2521.0 147.045471 9824.0 149.060471 6289.0 159.082077 5133.0 160.016373 15448.0 175.040253 37971.0 187.039932 15115.0 224.781189 3192.0 273.148468 11652.0 317.138855 217940.0 490.173309 3532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123126 PEPMASS=481.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=silibinin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123126 SCANS=20691 53.36005 2429.0 57.034039 44831.0 63.023602 3603.0 65.002869 17347.0 65.115784 2585.0 83.013634 18921.0 95.013573 10831.0 107.014076 18742.0 111.008293 3514.0 116.246643 2685.0 121.029411 17202.0 123.008957 6485.0 124.016357 39543.0 125.024338 224050.0 134.036545 3552.0 135.04541 3174.0 137.024124 11080.0 139.003708 4073.0 145.030212 3309.0 146.037323 18184.0 147.045258 4431.0 149.024109 12197.0 151.003677 61881.0 151.998077 4593.0 152.011581 95616.0 153.01947 6537.0 158.126602 2796.0 159.045074 14879.0 161.024628 3009.0 161.06102 3994.0 163.039917 4859.0 164.047119 5439.0 165.01944 3351.0 169.014221 5761.0 171.044769 4347.0 175.039963 4726.0 178.998489 44118.0 185.060135 3035.0 187.040131 15765.0 188.048233 3892.0 189.056122 3682.0 191.034729 5221.0 199.038528 4276.0 201.056259 4449.0 211.039795 3247.0 215.036362 4313.0 227.034378 6034.0 229.049896 5282.0 255.027954 8775.0 257.04483 15948.0 258.055359 4130.0 273.040771 16990.0 283.02417 4651.0 284.034027 4854.0 301.035217 92831.0 302.043304 5801.0 435.108307 3758.0 437.125824 6055.0 451.103333 12228.0 453.119202 53209.0 463.103729 30778.0 468.434998 2977.0 481.114136 253750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123127 PEPMASS=483.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=silibinin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123127 SCANS=20692 53.039009 5783.0 55.018139 6742.0 65.03891 34648.0 67.018173 19655.0 68.997429 42364.0 69.033852 7863.0 73.15258 3325.0 79.054321 4710.0 79.630608 3817.0 81.033836 3205.0 82.403519 3707.0 89.038483 5726.0 91.054359 50687.0 92.379631 3389.0 93.033363 6424.0 94.041168 4040.0 95.04895 5496.0 97.028381 13797.0 102.046257 39410.0 103.0541 90747.0 105.033562 22885.0 105.069847 21377.0 107.049202 29003.0 109.028122 7169.0 111.007317 4270.0 111.043938 53650.0 115.053848 4219.0 117.03334 6226.0 117.069771 5281.0 119.049271 71360.0 121.028343 87774.0 121.064453 25493.0 122.03611 18335.0 123.043983 34195.0 124.05172 40536.0 127.038712 14166.0 130.041214 71000.0 131.049042 258092.0 133.028412 79117.0 133.064606 13882.0 134.035782 6073.0 135.044159 44134.0 137.059616 237390.0 139.038818 54255.0 145.064438 7492.0 146.036392 18092.0 147.043854 218559.0 148.051468 4516.0 149.023148 216785.0 149.059662 98749.0 150.067688 78235.0 151.038528 7399.0 151.075226 13055.0 152.08284 3613.0 153.018112 746306.0 154.025589 15390.0 155.049149 13287.0 155.085281 5380.0 157.064514 7445.0 159.043671 35138.0 161.023346 4288.0 161.059479 71680.0 162.067413 165900.0 163.038773 5595.0 163.075134 199079.0 165.018219 5068.0 165.054459 12344.0 165.070099 18499.0 167.033646 71434.0 167.085205 6104.0 169.065033 6093.0 171.029678 27253.0 173.05928 23173.0 175.039032 5924.0 177.018509 7593.0 177.054596 38871.0 177.068848 8937.0 178.07695 3663.0 179.032745 5143.0 179.070084 19708.0 180.078445 30933.0 181.064255 13552.0 182.072159 3371.0 183.044159 7532.0 183.080826 4141.0 184.091873 3186.0 185.059494 15973.0 187.038757 14723.0 193.065445 6206.0 194.070908 3577.0 195.028503 220450.0 195.0802 30382.0 197.059662 19170.0 199.038696 4918.0 201.054459 54817.0 203.03421 25016.0 205.06572 14773.0 209.060013 4536.0 210.066544 12702.0 211.038971 4049.0 211.075317 12059.0 213.054214 73830.0 221.05925 15705.0 223.07489 27597.0 225.054825 5438.0 225.090057 6328.0 227.034058 13661.0 227.069962 6009.0 229.049286 90105.0 231.06517 12346.0 233.05986 4681.0 237.054367 18808.0 238.061539 4530.0 239.03891 3631.0 239.068283 22473.0 241.049362 46898.0 242.056992 19766.0 250.06131 6266.0 251.069977 40073.0 253.085861 4646.0 255.063843 32143.0 257.043976 60455.0 263.069824 4569.0 265.049652 3871.0 265.08316 3408.0 269.047333 9848.0 269.080444 24266.0 271.065796 4144.0 271.096893 20492.0 281.045593 3349.0 281.080994 5562.0 283.059998 31345.0 283.096344 36151.0 285.039368 15690.0 287.053741 5991.0 295.059143 19970.0 301.072906 4024.0 301.107513 38393.0 311.053955 61193.0 323.054169 4319.0 329.064789 26939.0 341.066254 7497.0 347.089233 3778.0 347.826569 3727.0 359.080811 4970.0 363.084045 4919.0 379.117676 4280.0 387.085999 14177.0 391.115692 4584.0 407.111328 49154.0 409.126831 7707.0 415.079163 12634.0 417.095825 14083.0 418.579254 3232.0 419.11142 70900.0 423.107483 5591.0 433.090271 63357.0 435.106934 118060.0 436.113281 4516.0 437.121918 98372.0 447.107391 56442.0 447.757904 3581.0 465.116821 97213.0 483.130798 4031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123128 PEPMASS=963.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=silibinin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-HKTJVKLFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123128 SCANS=20693 73.96701 5522.0 77.178833 3918.0 82.522919 3988.0 83.013771 9715.0 95.013809 16343.0 107.013718 26929.0 111.008713 6542.0 118.675789 6057.0 121.029716 21292.0 124.016457 40157.0 125.014023 9095.0 125.024353 240749.0 129.417709 4295.0 134.037827 4674.0 135.044708 5221.0 137.024277 8868.0 139.003998 6450.0 139.040512 4621.0 140.789536 4021.0 146.037216 23850.0 149.024628 19124.0 151.003586 67951.0 152.011414 108889.0 152.36467 3755.0 153.019257 18984.0 159.044968 18584.0 164.048386 6827.0 165.019577 4250.0 169.014771 7329.0 171.045242 5461.0 175.040237 5670.0 178.998291 54913.0 183.044373 5199.0 185.06015 5963.0 187.039841 17347.0 191.035568 7345.0 201.054489 9593.0 211.039688 7833.0 215.03569 14744.0 227.0354 8918.0 229.050812 16457.0 255.029037 6742.0 257.046112 4530.0 273.04071 29555.0 301.03537 76842.0 453.120575 27546.0 463.102509 30600.0 481.114044 709654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123129 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-5-4-9(24-2)6-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=ZBTFDTYEVFRKCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123129 SCANS=20694 57.045261 16581.0 58.995411 8280.0 65.038979 8149.0 79.054459 74087.0 82.402122 5142.0 84.985641 33365.0 91.054413 4182.0 93.033569 6854.0 93.057579 7767.0 94.040733 4071.0 94.065407 3592.0 96.644203 3463.0 104.0495 6266.0 106.039772 14949.0 106.06485 15043.0 107.024239 17863.0 108.055519 28082.0 110.034721 6929.0 111.042908 23252.0 111.067963 6514.0 119.036522 8036.0 121.051826 8463.0 122.036041 15561.0 122.059868 6249.0 123.001091 4462.0 123.068039 26210.0 124.050339 30018.0 125.016808 5890.0 126.00135 4410.0 126.012047 8716.0 133.050446 18844.0 134.035278 5656.0 134.059906 224809.0 136.075592 118977.0 136.215561 4484.0 137.045715 169711.0 137.057663 7510.0 138.067657 7058.0 139.063004 6791.0 139.074295 4578.0 139.991425 78959.0 140.027496 8430.0 146.060089 20922.0 149.045624 209438.0 150.042496 4661.0 150.053482 291983.0 150.996048 70181.0 151.061325 669969.0 152.027542 25178.0 153.010803 4987.0 153.022751 25673.0 154.006805 18849.0 154.086029 176785.0 155.070648 13142.0 161.045609 41183.0 162.054016 274530.0 163.061188 247832.0 164.069946 16856.0 166.08606 370752.0 168.022369 152997.0 170.038223 17915.0 176.070374 35597.0 177.022385 28062.0 177.078232 112682.0 179.057083 27127.0 181.017654 2137357.0 183.033218 30240.0 186.032959 23164.0 192.065231 50941.0 194.080688 58188.0 195.03334 5194010.0 213.043625 59046.0 222.044052 24655.0 223.028107 6615686.0 236.059067 49306.0 343.072998 4034.0 376.106934 105609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123130 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-5-4-9(24-2)6-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=ZBTFDTYEVFRKCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123130 SCANS=20695 56.779202 2380.0 57.975052 27235.0 65.998138 5820.0 66.009277 2733.0 79.029984 48267.0 92.024879 2690.0 106.041031 24269.0 118.673897 2397.0 121.412811 2398.0 122.035843 4351.0 134.023483 32362.0 137.005371 3043.0 138.013184 31938.0 138.48056 3061.0 147.030823 20767.0 149.046982 366163.0 152.028778 16796.0 157.3974 3159.0 160.038788 3014.0 162.055298 3124.0 165.041458 10580.0 176.035309 15063.0 177.067413 3529.0 178.985184 4067.0 179.003311 129983.0 180.011276 614853.0 181.019043 281472.0 185.437302 2542.0 193.019226 25673.0 193.991364 26691.0 195.034836 70543.0 209.014557 2830.0 221.013794 53100.0 224.038666 59451.0 284.078003 24406.0 285.086823 6090.0 300.110565 46470.0 331.08609 4124.0 364.14621 2559.0 374.092865 325012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123131 PEPMASS=398.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-5-4-9(24-2)6-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=ZBTFDTYEVFRKCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123131 SCANS=20696 72.380333 3116.0 85.050858 2406.0 166.086182 3542.0 170.210114 2619.0 173.042236 4760.0 204.00737 45567.0 213.038651 3790.0 217.014923 3175.0 245.009735 61856.0 398.088654 2501487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123132 PEPMASS=749.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)c(OC)c1 INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-10-5-4-9(24-2)6-11(10)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=ZBTFDTYEVFRKCR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123132 SCANS=20697 54.783619 3745.0 57.97543 3585.0 79.03006 3643.0 87.189529 3426.0 116.622559 2936.0 149.046936 51660.0 163.712875 3517.0 179.003799 17072.0 180.0112 80330.0 181.018814 41770.0 193.991669 4036.0 194.093307 3093.0 205.896393 2946.0 208.39537 17385.0 221.014175 3979.0 300.110199 3643.0 374.092987 151296.0 481.535004 3320.0 667.681335 4017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123133 PEPMASS=350.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=ZWMUXKYVXVJSLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123133 SCANS=20698 56.125092 2566.0 57.0452 3649.0 63.48484 2797.0 65.293533 3162.0 84.985497 15453.0 91.05574 2748.0 104.048782 2910.0 105.057259 4816.0 107.024048 3665.0 108.055557 14336.0 110.034264 3006.0 111.892143 3044.0 111.998993 2685.0 124.05069 13221.0 125.016602 6331.0 127.017967 11900.0 133.051956 25206.0 134.058853 3141.0 136.196167 3015.0 137.045731 62582.0 138.010513 5350.0 139.991409 26726.0 140.026016 127377.0 149.045547 66551.0 150.012405 3588.0 150.053452 100766.0 150.996109 22956.0 151.017532 4761.0 151.061249 205877.0 152.027802 12098.0 153.022858 6650.0 154.007706 3312.0 161.045319 5388.0 162.053314 46068.0 163.061142 77288.0 166.004898 18044.0 168.0224 51170.0 170.037827 3238.0 177.022552 4194.0 179.056793 3952.0 181.017563 616189.0 182.025284 15261.0 183.033646 5221.0 186.033478 5139.0 195.033264 1481931.0 196.016068 2820.0 213.043442 14795.0 222.044891 4324.0 223.028046 1667654.0 236.060165 18281.0 329.836487 2993.0 350.046722 49926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123134 PEPMASS=348.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=ZWMUXKYVXVJSLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123134 SCANS=20699 51.085579 2395.0 57.975201 25210.0 62.405682 2621.0 65.997864 3507.0 73.954826 2586.0 79.029846 40924.0 102.893913 2607.0 106.041077 15805.0 122.035744 4575.0 123.630234 2901.0 134.023224 25739.0 136.009872 2483.0 137.04686 5503.0 138.01329 50211.0 147.030548 19867.0 149.046844 272601.0 151.007233 3297.0 162.053955 2890.0 164.057831 5640.0 164.998795 18023.0 165.041702 15604.0 169.983185 10416.0 171.263596 2993.0 179.003387 121720.0 180.011185 573747.0 181.018951 387603.0 193.019348 22316.0 195.034607 55208.0 197.978729 51246.0 211.045822 3913.0 221.013519 66025.0 223.050034 2727.0 235.658829 2553.0 238.073685 2896.0 274.050232 69226.0 312.054291 15456.0 348.032654 196284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123135 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccccc2Cl)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-5-3-2-4-8(9)15/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=ZWMUXKYVXVJSLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123135 SCANS=20700 82.389221 3437.0 92.043694 2945.0 106.665047 2353.0 117.857513 2693.0 128.128922 2917.0 130.077805 2773.0 204.007446 50510.0 245.009827 12249.0 253.670898 2917.0 266.945892 3567.0 283.486755 2952.0 316.603882 2485.0 372.028381 2423836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123136 PEPMASS=205.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=farnesol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCCC(C)=CCO INCHI=InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+ INCHIAUX=CRDAMVZIKSXKFV-YFVJMOTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123136 SCANS=20701 51.733421 2396.0 53.0392 3868.0 55.054729 63565.0 57.070339 32435.0 67.054619 89568.0 69.07029 193870.0 71.08596 13312.0 72.937477 17123.0 73.945511 3183.0 79.054604 76279.0 81.070183 358576.0 83.085823 72271.0 84.959991 47349.0 85.963333 9924.0 90.94783 4789.0 91.054237 33119.0 93.070023 367802.0 95.085648 298954.0 97.101318 64601.0 105.069794 30473.0 107.085541 301437.0 109.101227 261147.0 111.116783 30169.0 113.963821 63913.0 119.085327 4052.0 121.101227 734094.0 123.116829 133272.0 131.973984 19221.0 135.116852 213234.0 137.132614 15456.0 147.116379 3145.0 149.023239 25611.0 149.132538 383825.0 154.990219 12969.0 158.478195 2744.0 161.134125 2528.0 163.148087 48031.0 177.164368 4513.0 180.983154 4733.0 181.986435 13891.0 187.148102 3741.0 205.195084 358708.0 289.266571 2501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123137 PEPMASS=400.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[6-amino-1-(4-methoxyphenyl)-2,4-dioxo(1,3-dihydropyrimidin-5-yl)][(3-chloro phenyl)amino]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-n2c(N)c(NC(O)=Nc3cccc(Cl)c3)c(O)nc2=O)cc1 INCHI=InChI=1S/C18H16ClN5O4/c1-28-13-7-5-12(6-8-13)24-15(20)14(16(25)23-18(24)27)22-17(26)21-11-4-2-3-10(19)9-11/h2-9H,20H2,1H3,(H2,21,22,26)(H,23,25,27) INCHIAUX=RRIMBVQOBXHVDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123137 SCANS=20702 64.027748 2594.0 70.353493 2057.0 71.024857 54057.0 81.009247 3561.0 97.004417 11445.0 98.036301 5700.0 126.011917 3107.0 181.017456 16425.0 208.028152 31975.0 215.033524 3341.0 220.072342 5662.0 224.023788 17756.0 234.008102 23545.0 247.083328 24811.0 251.034439 8840.0 266.958588 2469.0 274.613403 2549.0 281.803345 2564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123138 PEPMASS=402.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[6-amino-1-(4-methoxyphenyl)-2,4-dioxo(1,3-dihydropyrimidin-5-yl)][(3-chloro phenyl)amino]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-n2c(N)c(NC(O)=Nc3cccc(Cl)c3)c(O)nc2=O)cc1 INCHI=InChI=1S/C18H16ClN5O4/c1-28-13-7-5-12(6-8-13)24-15(20)14(16(25)23-18(24)27)22-17(26)21-11-4-2-3-10(19)9-11/h2-9H,20H2,1H3,(H2,21,22,26)(H,23,25,27) INCHIAUX=RRIMBVQOBXHVDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123138 SCANS=20703 53.03904 4316.0 53.29594 2836.0 53.497761 2540.0 55.029518 26612.0 66.737679 4147.0 69.008698 19517.0 69.992752 6888.0 70.04023 22155.0 71.024338 186542.0 72.055901 24326.0 73.039978 57787.0 74.984154 3447.0 78.046829 4349.0 82.390282 3976.0 92.369957 3538.0 93.057213 4493.0 94.041801 3183.0 96.019073 6717.0 96.081787 2973.0 98.034927 253730.0 100.050484 6046.0 101.034378 12105.0 108.05703 68134.0 109.064827 20754.0 109.255676 3079.0 113.045807 13231.0 118.05262 4812.0 122.059998 50289.0 124.075752 52785.0 125.059624 6759.0 126.418602 2969.0 128.027039 3708.0 134.059937 562750.0 135.043991 33781.0 135.054581 6892.0 136.198303 3285.0 138.640274 3338.0 141.040588 522156.0 143.513641 3228.0 146.046997 25089.0 146.071579 3720.0 149.070877 724515.0 150.054352 13284.0 151.086411 40696.0 157.962906 4032.0 159.055649 4673.0 161.070847 752581.0 162.054916 47018.0 163.073898 43448.0 167.081604 17627.0 175.050339 13243.0 176.081573 45780.0 177.065353 55270.0 178.096939 15729.0 187.050293 22373.0 189.066895 51971.0 191.068726 93420.0 194.093079 6554.0 202.060135 4116.0 204.076523 44122.0 205.060898 13702.0 206.092224 332857.0 207.075592 20392.0 217.04863 16489.0 220.071625 34541.0 221.102997 5821.0 230.055969 64639.0 232.071426 39333.0 234.074921 21316.0 247.082291 396353.0 249.097946 3109545.0 275.076996 990961.0 402.096802 22733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123139 PEPMASS=424.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[6-amino-1-(4-methoxyphenyl)-2,4-dioxo(1,3-dihydropyrimidin-5-yl)][(3-chloro phenyl)amino]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-n2c(N)c(NC(O)=Nc3cccc(Cl)c3)c(O)nc2=O)cc1 INCHI=InChI=1S/C18H16ClN5O4/c1-28-13-7-5-12(6-8-13)24-15(20)14(16(25)23-18(24)27)22-17(26)21-11-4-2-3-10(19)9-11/h2-9H,20H2,1H3,(H2,21,22,26)(H,23,25,27) INCHIAUX=RRIMBVQOBXHVDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123139 SCANS=20704 108.056557 3552.0 132.08815 2676.0 134.05957 4170.0 149.070145 6069.0 176.081299 2977.0 185.389648 2958.0 186.524094 3363.0 228.075134 2760.0 232.024918 4992.0 247.082626 3473.0 271.079834 176535.0 275.077454 6143.0 297.058899 532600.0 302.417969 2619.0 311.071381 5519.0 315.069183 5984.0 338.085663 15073.0 360.569397 20117.0 361.071045 4300.0 424.077423 730249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123140 PEPMASS=801.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[6-amino-1-(4-methoxyphenyl)-2,4-dioxo(1,3-dihydropyrimidin-5-yl)][(3-chloro phenyl)amino]carboxamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-n2c(N)c(NC(O)=Nc3cccc(Cl)c3)c(O)nc2=O)cc1 INCHI=InChI=1S/C18H16ClN5O4/c1-28-13-7-5-12(6-8-13)24-15(20)14(16(25)23-18(24)27)22-17(26)21-11-4-2-3-10(19)9-11/h2-9H,20H2,1H3,(H2,21,22,26)(H,23,25,27) INCHIAUX=RRIMBVQOBXHVDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123140 SCANS=20705 56.728111 3572.0 66.749077 4072.0 71.024986 17012.0 82.405403 2982.0 113.401749 3485.0 126.727112 3512.0 158.738037 3054.0 170.102295 3175.0 177.391541 3675.0 208.02803 6019.0 224.023453 5793.0 234.006073 11416.0 247.084198 5351.0 251.034286 13009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123141 PEPMASS=532.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-bromophenyl)carbonylamino]-3-(4-methoxyphenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C28H26BrN3O3/c1-18-23(24-5-3-4-6-25(24)31-18)15-16-30-28(34)26(17-19-7-13-22(35-2)14-8-19)32-27(33)20-9-11-21(29)12-10-20/h3-14,17,31H,15-16H2,1-2H3,(H,30,34)(H,32,33)/b26-17- INCHIAUX=CXIUSTAMXYQEGY-ONUIUJJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123141 SCANS=20706 75.02356 6309.0 76.031403 9790.0 76.341888 4922.0 79.017937 39671.0 80.025673 6064.0 84.934822 4873.0 91.054199 20755.0 94.041107 23011.0 98.03537 4425.0 98.062737 4835.0 98.898941 5188.0 115.054031 58355.0 116.061607 11568.0 117.057213 53835.0 117.069687 83199.0 118.065498 7061.0 119.048851 22047.0 130.065063 73270.0 130.949005 131358.0 131.074005 9506.0 131.085037 59196.0 132.082062 6011.0 141.069 45969.0 142.065109 27164.0 143.072723 1218120.0 144.080643 11557.0 147.044373 71315.0 148.07579 22520.0 154.948669 49152.0 156.081497 11701.0 157.088257 63729.0 158.096176 20688238.0 158.94429 8264.0 172.959305 75814.0 173.107788 12275.0 174.054672 20168.0 175.122665 1927437.0 182.943558 14579523.0 184.94101 98391.0 192.064835 241330.0 192.084991 7292.0 196.088165 9021.0 200.955338 9405.0 201.102753 55648.0 220.060593 34652.0 224.081161 5884.0 251.096039 8369.0 275.005737 197716.0 303.00058 175468.0 330.009857 10979.0 332.026337 104148.0 358.006226 3952383.0 360.004883 33330.0 380.915375 5594.0 514.110352 19443.0 532.115723 22637.0 584.811035 6001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123142 PEPMASS=530.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-bromophenyl)carbonylamino]-3-(4-methoxyphenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C28H26BrN3O3/c1-18-23(24-5-3-4-6-25(24)31-18)15-16-30-28(34)26(17-19-7-13-22(35-2)14-8-19)32-27(33)20-9-11-21(29)12-10-20/h3-14,17,31H,15-16H2,1-2H3,(H,30,34)(H,32,33)/b26-17- INCHIAUX=CXIUSTAMXYQEGY-ONUIUJJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123142 SCANS=20707 60.540581 4013.0 73.783112 3650.0 78.91861 3150471.0 82.017059 5103.0 89.331123 3328.0 92.727562 2973.0 108.021973 3976.0 111.178223 3083.0 116.026756 32830.0 117.034409 5389.0 130.042068 12791.0 130.066315 18879.0 131.037552 161368.0 131.048843 6406.0 132.044876 4501.0 134.060349 4845.0 136.218094 4433.0 146.061371 14500.0 148.661682 3399.0 156.081924 28634.0 160.039963 23971.0 172.040176 5720.0 173.108459 171460.0 189.066742 18429.0 197.9561 80825.0 198.938904 4496.0 199.087753 68506.0 201.029205 4192.0 202.038818 62298.0 203.046249 17668.0 208.947784 6699.0 208.969254 7960.0 215.046555 4521.0 215.732346 3740.0 216.054672 6344.0 217.062469 33720.0 226.098587 4140.0 237.950638 3645.0 239.05835 4024.0 248.044189 19506.0 287.97934 280331.0 303.002625 327350.0 314.989899 77740.0 315.99939 6945.0 324.437927 3463.0 330.013641 13508.0 331.142822 4055.0 338.977692 20566.0 339.985382 290518.0 340.992981 12875.0 352.993134 94390.0 355.007782 260555.0 356.990082 4483.0 359.127625 25605.0 368.016693 16893.0 369.02417 7983.0 373.018555 34294.0 374.151703 35855.0 458.729553 4047.0 512.098389 51922.0 515.084656 26488.0 530.108887 2195590.0 539.598083 3767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123143 PEPMASS=554.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-bromophenyl)carbonylamino]-3-(4-methoxyphenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C28H26BrN3O3/c1-18-23(24-5-3-4-6-25(24)31-18)15-16-30-28(34)26(17-19-7-13-22(35-2)14-8-19)32-27(33)20-9-11-21(29)12-10-20/h3-14,17,31H,15-16H2,1-2H3,(H,30,34)(H,32,33)/b26-17- INCHIAUX=CXIUSTAMXYQEGY-ONUIUJJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123143 SCANS=20708 54.485409 3941.0 70.20668 4219.0 74.308151 3644.0 74.475166 3221.0 143.072617 6532.0 158.096115 48624.0 197.104538 68263.0 210.025421 6686.0 303.210114 4513.0 341.688141 4177.0 539.087097 4163.0 553.099976 4527.0 554.103882 8219731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123144 PEPMASS=576.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(4-bromophenyl)carbonylamino]-3-(4-methoxyphenyl)-N-[2-(2-methylindol- 3-yl)ethyl]prop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(NC(=O)c2ccc(Br)cc2)C(O)=NCCc2c(C)[nH]c3ccccc23)cc1 INCHI=InChI=1S/C28H26BrN3O3/c1-18-23(24-5-3-4-6-25(24)31-18)15-16-30-28(34)26(17-19-7-13-22(35-2)14-8-19)32-27(33)20-9-11-21(29)12-10-20/h3-14,17,31H,15-16H2,1-2H3,(H,30,34)(H,32,33)/b26-17- INCHIAUX=CXIUSTAMXYQEGY-ONUIUJJFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123144 SCANS=20709 59.28376 2543.0 66.743958 3535.0 73.396156 2299.0 78.918617 19696.0 92.376389 2654.0 100.493881 2471.0 134.869431 2616.0 136.212021 3991.0 140.086624 2821.0 155.689102 3018.0 177.510452 2873.0 296.465057 2610.0 333.187042 2653.0 465.625946 2596.0 530.108948 22050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123145 PEPMASS=345.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Limocitrin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 INCHIAUX=IBXCKSUZOFKGSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123145 SCANS=20710 63.023121 3123.0 64.40551 3341.0 65.002922 84330.0 65.006477 6268.0 68.997177 15507.0 72.992126 11841.0 75.772362 2862.0 82.40242 3273.0 92.380341 3248.0 92.997391 11598.0 93.033997 6115.0 95.013641 5585.0 96.992264 18499.0 107.013359 6057.0 108.992409 4975.0 109.028419 4475.0 110.000847 181962.0 111.007973 17606.0 118.660851 2756.0 120.992218 6297.0 121.029251 24119.0 123.008797 22062.0 124.987343 5766.0 133.029053 6092.0 133.999863 12135.0 135.007904 13337.0 136.987808 102739.0 137.023544 3327.0 137.984665 3861.0 137.995728 80631.0 139.003433 147835.0 139.039932 74896.0 141.990509 54385.0 143.049545 6238.0 145.028671 4127.0 147.008026 5668.0 148.015442 3385.0 149.024109 280378.0 149.995529 53396.0 151.003418 29569.0 155.050003 3344.0 159.044388 17637.0 161.023697 13156.0 163.03894 7194.0 164.982635 355241.0 165.990463 195542.0 166.997726 6428.0 168.058029 3498.0 171.044922 80150.0 172.015472 13514.0 173.02359 14872.0 174.031464 4415.0 175.003876 32056.0 175.039398 18891.0 177.990677 48324.0 178.998016 38422.0 185.023575 4964.0 185.055222 3056.0 187.039856 131426.0 189.018845 52088.0 191.03421 6460.0 192.977448 12465.0 193.985458 35491.0 197.023682 15087.0 198.031479 4633.0 199.039688 110478.0 201.018173 19049.0 203.035049 37212.0 204.042313 31776.0 205.98526 50829.0 208.276993 13409.0 213.019135 9885.0 214.027557 9919.0 215.03476 117937.0 217.013336 15457.0 219.028976 16457.0 225.018707 18019.0 226.025497 3269.0 227.035904 20583.0 229.013962 21775.0 229.052277 3874.0 231.029861 90875.0 232.037903 42059.0 233.043762 4717.0 236.031982 90577.0 241.012924 14909.0 242.021866 66835.0 243.02977 229605.0 244.000534 33636.0 245.009201 16665.0 245.044525 7139.0 246.052917 70334.0 247.024033 4828.0 253.013824 4521.0 257.04541 13139.0 258.016876 67378.0 259.024628 123356.0 269.00885 18478.0 270.016296 57185.0 271.024567 114661.0 273.040253 40871.0 274.047394 15980.0 276.88681 6847.0 285.040619 26344.0 286.012878 37000.0 286.047394 5526.0 287.019531 158793.0 301.035309 30821.0 302.042725 3785.0 315.014465 409275.0 330.038116 1281338.0 345.061523 1584032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123146 PEPMASS=347.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Limocitrin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 INCHIAUX=IBXCKSUZOFKGSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123146 SCANS=20711 56.58884 3058.0 61.569069 3244.0 67.054932 3787.0 68.997383 24412.0 82.380966 5274.0 90.36615 3033.0 91.054863 4288.0 93.033684 7471.0 99.008057 7494.0 100.247917 3707.0 105.033386 13516.0 107.049316 11979.0 107.533867 3433.0 109.02816 5336.0 112.015533 6236.0 118.041344 5104.0 119.049072 25396.0 119.24852 3798.0 121.028267 71143.0 122.035454 3814.0 123.043671 5041.0 124.014999 4848.0 124.052002 21399.0 131.04924 7352.0 133.02887 7404.0 134.03627 79162.0 135.04364 34737.0 137.024185 3762.0 137.059799 56229.0 139.002762 45913.0 142.025803 18342.0 144.057343 3190.0 146.036667 32358.0 147.044052 85353.0 148.052124 7470.0 149.023163 21408.0 151.002838 4198.0 151.038986 76406.0 151.050919 4985.0 153.018494 6204.0 154.025894 6509.0 155.034149 5139.0 159.044037 5297.0 161.023117 5982.0 161.05925 24527.0 162.031036 20053.0 163.039017 18710.0 164.046692 43726.0 165.053848 5554.0 166.651764 4146.0 166.996964 7512.0 167.033051 6178.0 168.005264 59048.0 168.041504 15344.0 169.013168 185794.0 169.049805 5316.0 170.021042 4862.0 171.028336 7383.0 171.044312 16503.0 173.023331 18566.0 173.060242 17315.0 174.067413 4258.0 175.039124 26744.0 177.053543 6374.0 179.032852 3507.0 183.028702 74176.0 185.008224 36758.0 186.015839 50757.0 187.039307 18007.0 188.046722 7846.0 189.055603 12530.0 191.033768 18436.0 192.041458 4374.0 193.012985 5385.0 195.027695 4659.0 199.038651 23106.0 203.034088 38517.0 205.04863 19246.0 212.046524 4481.0 215.034119 30445.0 216.042175 48442.0 217.049713 46309.0 219.029083 6502.0 227.033356 14739.0 229.048447 5068.0 230.058197 5449.0 231.028366 8073.0 231.064987 8272.0 233.043869 100445.0 241.049637 6383.0 243.028946 48503.0 244.036362 227281.0 245.043945 172107.0 246.050934 4990.0 247.023911 15501.0 247.060364 4681.0 255.02887 6451.0 257.044861 14131.0 258.051483 35183.0 259.06015 32653.0 260.031158 6297.0 261.039185 432919.0 269.045074 5763.0 271.023804 24169.0 272.031281 452810.0 273.039001 539811.0 275.020813 6265.0 275.053955 27255.0 276.062195 4922.0 283.022888 7394.0 285.039581 22882.0 286.046417 37180.0 287.054718 157147.0 289.034088 705854.0 297.035248 4325.0 299.018188 14079.0 300.026123 352593.0 301.033875 1485142.0 303.048706 88115.0 304.057434 33702.0 313.033936 16146.0 314.041107 15237.0 315.049561 389340.0 316.986847 7098.0 317.028992 208216.0 331.044342 171707.0 332.052277 1674672.0 345.409454 4569.0 347.075775 4707667.0 348.751068 3957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123147 PEPMASS=345.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Limocitrin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 INCHIAUX=IBXCKSUZOFKGSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123147 SCANS=20712 54.786179 3842.0 63.121948 2636.0 65.00293 32336.0 68.397697 2702.0 72.992577 2624.0 92.997917 2960.0 95.013268 4355.0 96.992493 3451.0 104.284187 2761.0 107.013199 4317.0 109.99308 4160.0 110.000977 68953.0 111.008392 4860.0 121.028976 11639.0 123.008781 4951.0 124.987747 3200.0 128.394913 2554.0 135.009048 3236.0 136.988052 43743.0 137.995956 35665.0 139.003845 58184.0 139.040176 26922.0 141.991302 22939.0 149.024673 125731.0 149.996094 23859.0 151.003738 10457.0 159.045639 5281.0 164.983246 142559.0 165.976593 3746.0 165.990997 81555.0 171.045456 39356.0 172.016754 4262.0 173.023666 4759.0 175.003448 16986.0 175.040375 6313.0 177.991791 21582.0 178.998322 15065.0 187.040222 58503.0 189.019913 26438.0 191.033722 3042.0 193.984756 11545.0 197.022797 3195.0 199.040359 45690.0 201.018738 9766.0 203.034622 13969.0 204.042648 10223.0 205.98587 11566.0 211.195282 2689.0 213.019943 3105.0 214.027557 2963.0 215.035446 48892.0 219.030396 4005.0 219.709198 2512.0 225.019348 5971.0 227.03508 5206.0 229.015137 3053.0 231.030289 36589.0 232.03775 16948.0 236.03299 27834.0 241.014587 10543.0 242.022202 20936.0 243.030121 101425.0 244.001068 14640.0 245.04303 2845.0 246.054001 26199.0 257.044983 4434.0 258.016815 29854.0 259.02475 51355.0 270.018555 20924.0 271.025177 48167.0 273.040375 15423.0 276.889587 4276.0 285.040771 6278.0 286.012421 15239.0 287.019684 66269.0 301.036469 11331.0 315.014923 163420.0 330.038513 539969.0 345.061981 651528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123148 PEPMASS=347.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Limocitrin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C17H14O8/c1-23-11-5-7(3-4-8(11)18)15-14(22)13(21)12-9(19)6-10(20)16(24-2)17(12)25-15/h3-6,18-20,22H,1-2H3 INCHIAUX=IBXCKSUZOFKGSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123148 SCANS=20713 73.942734 3469.0 92.361107 2937.0 95.474037 2494.0 98.045921 2445.0 100.576851 2442.0 121.028122 9198.0 134.036575 5528.0 135.0448 2917.0 137.059464 12148.0 139.002975 4079.0 147.044327 5985.0 151.039093 11478.0 168.004196 3391.0 169.013351 28035.0 175.038666 3585.0 183.028946 9933.0 186.016785 4153.0 189.055542 3166.0 203.033478 3132.0 217.04982 4355.0 233.044113 14958.0 243.029205 3208.0 244.036621 37596.0 245.044189 25660.0 258.049805 3496.0 261.039581 64255.0 271.513947 2669.0 272.031403 66036.0 273.039154 76834.0 283.025055 2972.0 286.045868 4458.0 286.93338 3079.0 287.054688 21315.0 289.034149 110650.0 300.025787 51085.0 301.034149 227882.0 303.050415 17357.0 304.054321 4348.0 315.050659 57428.0 317.027618 32485.0 331.045044 25029.0 332.052338 262817.0 347.075775 760842.0 358.345276 2992.0 366.004578 2855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123149 PEPMASS=488.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(7-chloro-2-methylindol- 3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl INCHI=InChI=1S/C20H20Cl3N3O3S/c1-11-12(13-5-4-6-15(21)19(13)25-11)7-8-24-20(27)14-9-18(17(23)10-16(14)22)30(28,29)26(2)3/h4-6,9-10,25H,7-8H2,1-3H3,(H,24,27) INCHIAUX=CFBUWVCUMBTSRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123149 SCANS=20714 71.928711 3443.0 73.965088 3400.0 84.984459 5446.0 104.30188 4279.0 112.97921 4478.0 121.06459 4373.0 129.069458 20419.0 130.065079 56881.0 136.979156 4247.0 151.018204 4497.0 151.030182 4087.0 153.9814 39780.0 154.989151 52163.0 156.08075 200814.0 157.088593 2064871.0 158.614212 3773.0 160.719238 3720.0 161.096344 3512.0 164.026398 18311.0 166.04071 4942.0 172.955322 21011.0 177.034088 155318.0 178.042389 4425.0 185.423874 3375.0 188.95076 38393.0 190.041855 5934.0 190.946594 4381.0 191.04924 30544.0 192.057358 4797255.0 200.962646 6578.0 213.981934 4447.0 215.633011 2897.0 236.917145 65576.0 238.915359 5582.0 246.979614 8048.0 279.959106 57254.0 281.957184 15243.0 282.112274 6274.0 297.840607 3658.0 309.009644 4668.0 323.001282 34721.0 364.189545 3865.0 376.97644 6207.0 379.015289 4079.0 402.697144 3448.0 452.996399 4713.0 471.009674 33176.0 488.035675 435851.0 931.299255 3663.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123150 PEPMASS=486.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(7-chloro-2-methylindol- 3-yl)ethyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl INCHI=InChI=1S/C20H20Cl3N3O3S/c1-11-12(13-5-4-6-15(21)19(13)25-11)7-8-24-20(27)14-9-18(17(23)10-16(14)22)30(28,29)26(2)3/h4-6,9-10,25H,7-8H2,1-3H3,(H,24,27) INCHIAUX=CFBUWVCUMBTSRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123150 SCANS=20715 63.962002 5016.0 64.969749 4804.0 73.708397 2504.0 73.968742 2923.0 77.615662 2900.0 84.705757 2865.0 99.364677 3019.0 115.970734 3174.0 144.961243 28798.0 146.96077 5348.0 157.997253 2499.0 164.026917 4621.0 208.878998 11269.0 208.923706 37477.0 233.04834 498055.0 234.001419 3667.0 247.905869 2806.0 251.96553 184503.0 295.954987 43578.0 450.042358 21740.0 486.02179 497830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123151 PEPMASS=532.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(7-chloro-2-methylindol- 3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl INCHI=InChI=1S/C20H20Cl3N3O3S/c1-11-12(13-5-4-6-15(21)19(13)25-11)7-8-24-20(27)14-9-18(17(23)10-16(14)22)30(28,29)26(2)3/h4-6,9-10,25H,7-8H2,1-3H3,(H,24,27) INCHIAUX=CFBUWVCUMBTSRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123151 SCANS=20716 60.795719 2860.0 61.988029 5361.0 104.308983 2745.0 134.865448 2653.0 152.75058 2590.0 207.688553 2404.0 209.74324 2546.0 221.45665 3029.0 233.04805 16039.0 467.324188 2797.0 486.021149 37444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123152 PEPMASS=510.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{5-[(dimethylamino)sulfonyl]-2,4-dichlorophenyl}-N-[2-(7-chloro-2-methylindol- 3-yl)ethyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)cccc2c1CCN=C(O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl INCHI=InChI=1S/C20H20Cl3N3O3S/c1-11-12(13-5-4-6-15(21)19(13)25-11)7-8-24-20(27)14-9-18(17(23)10-16(14)22)30(28,29)26(2)3/h4-6,9-10,25H,7-8H2,1-3H3,(H,24,27) INCHIAUX=CFBUWVCUMBTSRP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123152 SCANS=20717 74.931297 58290.0 76.928368 47180.0 82.405678 3663.0 90.228104 3649.0 95.115128 2979.0 99.865097 3058.0 104.931427 4301.0 107.866249 3085.0 118.065102 4543.0 129.070053 4396.0 130.06514 15810.0 156.08075 55824.0 157.088638 259990.0 158.092178 45417.0 177.03389 16080.0 178.040253 4253.0 179.030792 6668.0 180.038071 6014.0 192.05751 212747.0 193.045715 3779.0 193.061508 45847.0 194.054504 164211.0 195.057938 22111.0 202.406525 3230.0 213.129532 3293.0 219.997543 3607.0 229.002991 12049.0 229.502823 3560.0 230.001236 6148.0 241.511765 3275.0 266.02533 4360.0 273.05835 3050.0 281.960388 4588.0 291.022369 13614.0 293.016388 6201.0 296.888428 3571.0 309.031311 6100.0 311.029053 4194.0 311.932373 3251.0 327.043335 3111.0 328.994873 11943.0 403.008362 5903.0 421.022247 4054.0 438.990204 3781.0 440.986816 3522.0 452.960236 3428.0 492.027191 4390.0 501.002594 6171.0 509.422363 7164.0 509.509216 273150.0 510.015991 2838207.0 510.50708 118163.0 528.028748 102975.0 547.984253 3833.0 551.044922 134213.0 563.999207 3377.0 761.787292 3593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123153 PEPMASS=482.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo [4.4.0]dec-3-yl]prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C28H35NO6/c1-32-20-10-11-21(24(18-20)34-3)27-22-7-5-6-14-28(22,31)15-16-29(27)26(30)13-9-19-8-12-23(33-2)25(17-19)35-4/h8-13,17-18,22,27,31H,5-7,14-16H2,1-4H3/b13-9+ INCHIAUX=SOXDNXJXFYXTBP-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123153 SCANS=20718 73.848267 2660.0 76.068413 2865.0 79.054329 18732.0 91.054253 16584.0 103.054062 32719.0 105.033386 5132.0 105.070007 40302.0 115.054268 3944.0 118.040909 5449.0 119.048927 29334.0 120.056953 22260.0 121.064613 4213.0 132.056885 49190.0 133.028122 16177.0 133.064651 36328.0 135.080414 11237.0 136.112045 35940.0 146.036087 11848.0 147.044189 19241.0 148.051636 167660.0 151.074997 23881.0 154.122574 85259.0 160.051651 84189.0 161.059418 11731.0 163.07518 568844.0 176.046448 75003.0 191.070038 2343737.0 212.314301 3946.0 224.420135 3349.0 234.377502 3240.0 274.180206 6031.0 344.184631 90282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123154 PEPMASS=504.236 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dimethoxyphenyl)-1-[2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo [4.4.0]dec-3-yl]prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C28H35NO6/c1-32-20-10-11-21(24(18-20)34-3)27-22-7-5-6-14-28(22,31)15-16-29(27)26(30)13-9-19-8-12-23(33-2)25(17-19)35-4/h8-13,17-18,22,27,31H,5-7,14-16H2,1-4H3/b13-9+ INCHIAUX=SOXDNXJXFYXTBP-UKTHLTGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123154 SCANS=20719 53.182362 2713.0 62.99147 2934.0 67.178749 2229.0 69.577713 2552.0 82.723679 2477.0 151.837509 2576.0 202.51088 2954.0 209.746826 3587.0 209.765579 2628.0 504.234711 558765.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123155 PEPMASS=261.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[N-(2-indol-3-ylethyl)carbamoyl]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) INCHIAUX=FMXUSNAWMLGDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123155 SCANS=20720 50.360142 2859.0 55.018398 3782.0 58.08902 2510.0 62.180149 2748.0 66.736702 3165.0 72.044708 3454.0 73.02858 21883.0 82.76506 2658.0 84.959923 14323.0 91.054298 3846.0 100.039597 22679.0 101.023323 36177.0 103.054039 35274.0 104.275421 3586.0 108.355164 2581.0 115.053886 22103.0 117.069832 212217.0 118.049667 15257.0 118.065002 5286.0 126.054832 2947.0 128.04921 5999.0 132.080856 10438.0 135.51445 2594.0 143.072952 103174.0 143.635834 2846.0 144.08078 5568524.0 145.064941 15809.0 155.060181 17724.0 157.959915 2925.0 161.107468 33290.0 170.097244 6634.0 198.091187 6357.0 237.908997 10223.0 243.112564 421158.0 244.096359 12634.0 255.917038 2904.0 261.123047 273341.0 273.018158 3479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123156 PEPMASS=259.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[N-(2-indol-3-ylethyl)carbamoyl]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) INCHIAUX=FMXUSNAWMLGDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123156 SCANS=20721 59.368889 2527.0 68.990517 2534.0 70.029427 14307.0 72.04512 635901.0 98.024696 2173426.0 99.008522 25856.0 102.948334 5813.0 116.035477 26492.0 116.050522 6397.0 130.066437 12978.0 136.220963 2831.0 142.066666 2814.0 146.938736 3714.0 154.195938 2611.0 154.991272 4237.0 155.106674 3925.0 157.976807 2873.0 159.092728 49746.0 163.823456 2476.0 195.092545 4656.0 197.10849 13105.0 215.1194 41228.0 223.087112 22413.0 233.00914 2566.0 241.06958 3856.0 241.098099 223803.0 259.108704 732171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123157 PEPMASS=283.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[N-(2-indol-3-ylethyl)carbamoyl]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) INCHIAUX=FMXUSNAWMLGDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123157 SCANS=20722 52.965649 2371.0 123.004852 11165.0 171.223984 2420.0 173.751282 2209.0 183.089127 298490.0 273.118011 2300.0 283.104919 1080482.0 288.880707 2801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123158 PEPMASS=519.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[N-(2-indol-3-ylethyl)carbamoyl]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O3/c17-13(5-6-14(18)19)15-8-7-10-9-16-12-4-2-1-3-11(10)12/h1-4,9,16H,5-8H2,(H,15,17)(H,18,19) INCHIAUX=FMXUSNAWMLGDCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123158 SCANS=20723 66.752548 3240.0 72.045143 127417.0 77.759239 2553.0 98.024681 607544.0 99.008926 4116.0 116.035309 4417.0 159.093216 15187.0 193.456665 2486.0 207.775238 6546.0 207.797729 5369.0 215.119583 15736.0 219.734558 3230.0 223.089111 2899.0 241.097855 18759.0 259.108856 436949.0 417.672333 2794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123159 PEPMASS=398.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(9-3-2-7(18)4-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=HMZGZQPMJLEENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123159 SCANS=20724 55.018188 18709.0 56.96537 3893.0 64.913429 2814.0 67.018257 45058.0 68.025543 3783.0 68.997467 4733.0 73.967796 3174.0 83.012939 6017.0 85.028282 4385.0 95.012718 25009.0 96.020042 4544.0 97.02771 4273.0 100.039192 4181.0 103.43985 3156.0 110.723297 3157.0 115.054466 6939.0 124.01561 5416.0 125.014771 19621.0 127.157463 3271.0 128.061905 33723.0 136.004333 3542.0 136.23761 4189.0 143.033401 6211.0 144.056458 15763.0 149.015305 4079.0 151.030899 5755.0 153.010513 6745.0 154.988708 5412.0 158.976105 6076.0 163.030716 6591.0 165.009964 79220.0 166.318649 3465.0 166.989136 39750.0 170.975494 16080.0 171.044022 26515.0 172.955307 55549.0 178.989304 6478.0 179.025711 28324.0 181.004517 15134.0 182.975967 14538.0 184.051743 36535.0 186.022552 7148.0 189.009949 15600.0 190.016495 3805.0 191.025696 36815.0 193.004944 144422.0 195.97139 14400.0 196.956223 3250.0 197.986389 5483.0 198.970612 18784.0 200.025909 4029.0 201.033554 7142.0 202.018097 4619.0 205.00502 26003.0 207.020538 250745.0 207.970261 23367.0 208.990906 22542.0 210.971802 6011.0 213.981155 16499.0 216.018143 3722.0 217.004196 3987.0 218.012939 46822.0 219.021683 41352.0 223.96579 7790.0 224.986908 6183.0 229.027191 8173.0 229.049515 6228.0 230.013611 3974.0 230.057312 31763.0 231.02153 4525.0 234.008179 34528.0 235.015274 526350.0 237.031387 5565.0 247.015015 97300.0 249.980667 4373.0 252.049271 18005.0 256.015228 6893.0 257.023254 13396.0 260.02356 6052.0 263.010132 4741205.0 264.018036 533074.0 264.042297 10650.0 265.025635 482177.0 266.996368 5304.0 276.01889 23155.0 278.044739 3727.0 279.989746 4120.0 285.018311 29082.0 286.027313 6710.0 288.02124 3532.0 289.026093 6300.0 289.985443 23868.0 291.992218 15931.0 294.991913 37759.0 298.986572 103252.0 299.994812 94185.0 300.032104 6213.0 302.019165 5811.0 303.001678 4225.0 317.010315 3902.0 319.986603 6944.0 322.98645 5229.0 325.001923 17128.0 330.015869 15380.0 337.996643 16223.0 347.983582 27773.0 352.997284 182511.0 353.046082 7598.0 362.042114 8131.0 365.99234 1785343.0 380.007599 18889.0 380.9953 4495.0 384.003387 4869.0 398.018646 1506336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123160 PEPMASS=396.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(9-3-2-7(18)4-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=HMZGZQPMJLEENU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123160 SCANS=20725 53.73798 2685.0 54.431419 2944.0 61.988071 4844.0 65.998177 695827.0 82.421417 2617.0 83.013298 2535.0 98.024719 807853.0 104.318779 3109.0 133.244385 2423.0 136.248901 3498.0 141.01915 46059.0 160.396759 2899.0 188.547577 2745.0 215.655365 2957.0 323.59259 2755.0 414.736816 2906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123161 PEPMASS=422.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)18-13-21(27)25(19-7-5-4-6-17(18)19)14-20(26)24-16-10-8-15(2)9-11-16/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=QBLGQLLWUIOQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123161 SCANS=20726 73.956413 2630.0 77.303543 2211.0 78.918472 3521.0 89.290703 2613.0 106.066269 3265.0 116.050842 5024.0 122.384323 2323.0 128.050598 44780.0 130.066071 47481.0 136.212952 2469.0 139.743896 2300.0 144.045395 170678.0 156.069168 4872.0 157.983215 3240.0 158.048019 24686.0 158.061234 46738.0 160.039261 8046.0 172.040695 4682.0 174.055649 3947.0 176.071579 12227.0 184.040894 2620.0 197.108917 5919.0 199.124664 29927.0 201.103394 12799.0 202.050781 4053.0 213.10321 33155.0 227.963531 2633.0 229.098022 19050.0 245.09288 11293.0 269.093079 15124.0 275.10321 5680.0 291.114197 32413.0 376.166595 260120.0 393.671631 2556.0 405.20343 3186.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123162 PEPMASS=400.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)18-13-21(27)25(19-7-5-4-6-17(18)19)14-20(26)24-16-10-8-15(2)9-11-16/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=QBLGQLLWUIOQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123162 SCANS=20727 62.199471 2528.0 64.473167 2548.0 78.171944 2526.0 104.271103 3501.0 117.241783 2822.0 130.065033 6375.0 136.192657 2574.0 158.05983 3634.0 193.810547 2507.0 211.015213 4443.0 231.113281 3665.0 243.113144 4068.0 260.061035 3403.0 271.106262 9967.0 304.205811 2854.0 382.151642 23138.0 400.162476 2305217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123163 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)18-13-21(27)25(19-7-5-4-6-17(18)19)14-20(26)24-16-10-8-15(2)9-11-16/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=QBLGQLLWUIOQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123163 SCANS=20728 59.013241 11497.0 61.39954 2777.0 69.59256 2570.0 73.962646 3242.0 80.91671 4633.0 82.406464 3208.0 82.749237 2912.0 86.060944 5612.0 88.742271 2743.0 92.050362 13777.0 100.076561 12251.0 106.066177 59573.0 115.054977 16790.0 116.050484 113857.0 117.64904 2897.0 118.030006 3353.0 128.05043 476100.0 130.06601 417861.0 131.037918 4106.0 132.04567 3810.0 132.823242 3045.0 138.056259 3012.0 142.029526 4339.0 142.065872 18944.0 143.0383 3305.0 143.061539 6592.0 144.045273 1658589.0 144.07933 23920.0 145.031174 3353.0 146.024475 17971.0 146.061111 43207.0 148.07695 3297.0 156.045898 40702.0 156.068756 34169.0 157.053268 6499.0 157.076797 33853.0 158.04805 154336.0 158.061096 302892.0 159.031906 3632.0 160.040009 119939.0 167.061249 3723.0 169.076813 4155.0 172.040115 97743.0 174.055527 31502.0 176.071365 74727.0 181.897232 4655.0 182.048538 16104.0 183.092331 7015.0 184.039795 45573.0 190.233109 4062.0 195.092712 13318.0 197.107803 48907.0 197.181091 2906.0 199.123779 207438.0 201.103058 131418.0 201.124481 5610.0 202.050598 62663.0 207.351334 2790.0 213.10289 139939.0 215.118256 30252.0 225.103363 5074.0 227.082977 3667.0 228.030914 4202.0 229.097931 223138.0 231.114151 12749.0 243.113449 102952.0 245.092728 120867.0 269.092987 107469.0 275.103302 126232.0 287.103851 6415.0 291.11377 336793.0 305.091217 5941.0 323.103668 16570.0 335.10321 5846.0 376.166687 454710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123164 PEPMASS=378.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)18-13-21(27)25(19-7-5-4-6-17(18)19)14-20(26)24-16-10-8-15(2)9-11-16/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=QBLGQLLWUIOQAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123164 SCANS=20729 70.065468 4237.0 82.388107 2820.0 86.059937 12921.0 104.269363 2804.0 118.642303 2552.0 128.049515 57701.0 130.065033 210109.0 133.051971 13787.0 144.044205 23006.0 146.059937 111219.0 156.043945 12765.0 157.075714 11279.0 158.059906 124184.0 173.070938 12219.0 186.054489 10374.0 201.065491 15983.0 215.11763 11131.0 218.106827 2503.0 218.131592 2908.0 231.112411 207021.0 243.112503 152939.0 271.107086 613701.0 284.138123 10236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123165 PEPMASS=442.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methyl-6-oxo-1,4,5-trihydropy ridine-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(O)=NC(C)=C2C(=O)OC(C)C)c(Br)c(OC)c1OC INCHI=InChI=1S/C19H24BrNO6/c1-9(2)27-19(23)15-10(3)21-14(22)8-11(15)12-7-13(24-4)17(25-5)18(26-6)16(12)20/h7,9,11H,8H2,1-6H3,(H,21,22) INCHIAUX=SQABHXFPYWKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123165 SCANS=20730 53.03912 54938.0 55.057541 2791.0 55.877739 2703.0 60.349159 2896.0 65.038933 29818.0 67.04213 4473.0 68.04982 29288.0 69.033867 4017.0 71.956062 3409.0 80.049767 63007.0 81.033684 6940.0 82.065437 39754.0 92.049522 27426.0 92.371117 2864.0 93.033447 17925.0 94.028702 4431.0 94.820923 2894.0 95.012871 36676.0 98.059982 3864.0 104.244186 2704.0 108.044327 139627.0 109.26812 2936.0 110.060013 242288.0 112.039268 6934.0 126.055031 5542.0 136.039322 892770.0 137.023132 73389.0 154.049805 1174061.0 163.268341 3225.0 196.09671 561392.0 203.864273 3255.0 217.073212 14363.0 226.085861 4397.0 227.073044 3456.0 228.065475 6078.0 228.100693 4452.0 229.048737 4456.0 229.086945 3619.0 230.043915 3934.0 232.095291 3612.0 242.079956 6429.0 244.059433 4438.0 246.076736 26640.0 256.058746 3541.0 257.067169 5471.0 260.092163 3436.0 270.078583 3496.0 271.082428 5437.0 272.058624 4839.0 272.089996 29854.0 274.105957 4297.0 276.121674 4569.0 288.085571 49962.0 292.944672 3110.0 302.10022 22323.0 382.028961 4686.0 460.568298 3001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123166 PEPMASS=464.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methyl-6-oxo-1,4,5-trihydropy ridine-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(O)=NC(C)=C2C(=O)OC(C)C)c(Br)c(OC)c1OC INCHI=InChI=1S/C19H24BrNO6/c1-9(2)27-19(23)15-10(3)21-14(22)8-11(15)12-7-13(24-4)17(25-5)18(26-6)16(12)20/h7,9,11H,8H2,1-6H3,(H,21,22) INCHIAUX=SQABHXFPYWKQBA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123166 SCANS=20731 77.67469 2664.0 81.038116 2639.0 94.895157 2825.0 104.282143 3518.0 129.532211 2370.0 136.039886 6041.0 182.030518 2712.0 184.024582 2974.0 193.536606 2933.0 288.086426 2683.0 336.731903 2886.0 442.524933 2593.0 464.067352 263519.0 482.082886 4119.0 505.091644 16904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123167 PEPMASS=410.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-11-24-22(29)16-12-21(28)26(19-10-5-4-7-15(16)19)13-20(27)25-18-9-6-8-17(23)14(18)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=ZVPPRZPMYBPJIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123167 SCANS=20732 59.013359 21226.0 80.050163 3998.0 84.886253 3405.0 86.060867 7079.0 92.050308 16786.0 92.374199 3404.0 100.07653 12067.0 104.285072 3619.0 115.05526 17823.0 116.041397 3200.0 116.050682 139443.0 128.050705 546697.0 130.06633 490272.0 130.074936 5106.0 131.037323 5474.0 132.045471 16468.0 136.208817 4019.0 140.027512 51314.0 140.157516 2867.0 142.066208 29981.0 143.061157 16309.0 144.045547 407841.0 144.08165 18362.0 146.061142 19330.0 156.046249 28899.0 156.069183 44835.0 157.053574 10948.0 157.076782 44094.0 158.048203 170255.0 158.061249 353146.0 160.040482 126006.0 160.076965 4684.0 167.060806 5050.0 169.076859 5576.0 172.040482 112812.0 172.174286 2788.0 174.056015 52319.0 176.07164 93149.0 182.048172 12079.0 183.056351 7061.0 183.092606 16074.0 184.040176 64599.0 195.092911 12237.0 197.108383 55349.0 199.12413 218230.0 201.103409 125009.0 202.050903 37884.0 213.103409 164623.0 213.126694 5373.0 214.090576 4413.0 215.118942 30066.0 225.104538 3447.0 229.09819 224957.0 231.113556 4817.0 243.113968 87584.0 245.09317 111416.0 262.134308 3286.0 269.093018 58747.0 275.104034 116211.0 287.100525 4653.0 310.22702 3399.0 325.074768 251163.0 348.418732 3507.0 410.127777 942365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123168 PEPMASS=456.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-11-24-22(29)16-12-21(28)26(19-10-5-4-7-15(16)19)13-20(27)25-18-9-6-8-17(23)14(18)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=ZVPPRZPMYBPJIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123168 SCANS=20733 54.00428 2330.0 59.013561 4176.0 66.638657 2479.0 82.40403 3560.0 92.384338 2659.0 100.076714 3954.0 115.055397 4726.0 116.050453 27535.0 128.050674 122126.0 128.061554 4088.0 130.066315 126583.0 133.412125 2719.0 140.027527 17627.0 142.066422 5241.0 144.045593 90059.0 156.04599 3228.0 156.069473 11584.0 157.076447 11784.0 158.048386 48690.0 158.061539 95073.0 160.04071 14247.0 172.040359 20584.0 174.055695 6060.0 176.071945 35166.0 179.451157 2569.0 181.596985 2710.0 183.093765 2831.0 184.041153 17760.0 189.208237 2976.0 197.108124 20479.0 199.124069 54244.0 201.10405 11131.0 202.051346 10227.0 213.103531 66547.0 215.118286 5354.0 229.098129 53830.0 243.115036 3721.0 245.092987 5089.0 269.094086 10342.0 275.104736 6477.0 325.075684 16771.0 410.127716 470924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123169 PEPMASS=412.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-11-24-22(29)16-12-21(28)26(19-10-5-4-7-15(16)19)13-20(27)25-18-9-6-8-17(23)14(18)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=ZVPPRZPMYBPJIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123169 SCANS=20734 50.793949 2486.0 53.00264 3121.0 65.875572 2518.0 70.065399 12576.0 72.081078 3596.0 82.393791 3571.0 86.059937 27799.0 105.057327 3448.0 118.065193 3491.0 128.049271 139591.0 130.064987 447513.0 133.051834 31172.0 144.044006 45371.0 146.05983 221922.0 146.070221 4153.0 156.04454 27737.0 157.052689 3677.0 157.076019 22677.0 158.059799 263330.0 173.070724 37272.0 174.054245 3067.0 183.05481 6088.0 186.054443 31451.0 187.122757 6859.0 199.050125 5064.0 199.12326 3321.0 201.065521 34372.0 215.117401 26714.0 231.11235 439082.0 243.11232 327037.0 271.107025 1193726.0 284.138611 18814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123170 PEPMASS=434.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-11-24-22(29)16-12-21(28)26(19-10-5-4-7-15(16)19)13-20(27)25-18-9-6-8-17(23)14(18)2/h4-10,12H,3,11,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=ZVPPRZPMYBPJIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123170 SCANS=20735 51.360229 2447.0 60.53754 2410.0 62.000278 2793.0 69.938843 2358.0 116.917526 2926.0 130.065582 10094.0 158.059601 3361.0 210.664597 4384.0 231.114502 3480.0 243.112961 3975.0 268.517822 2976.0 306.836884 3426.0 416.112122 5927.0 434.12326 2507014.0 452.13446 4404.0 456.103577 4722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123171 PEPMASS=511.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[2-(4-chloroph enoxy)ethyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H24Cl2N2O4/c1-17-23(16-26(32)30-13-14-35-21-9-7-20(29)8-10-21)24-15-22(34-2)11-12-25(24)31(17)27(33)18-3-5-19(28)6-4-18/h3-12,15H,13-14,16H2,1-2H3,(H,30,32) INCHIAUX=ZYIQRBKTUUCHQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123171 SCANS=20736 50.015591 42559.0 51.023411 176743.0 53.002621 7389.0 55.018242 15446.0 60.98444 4790.0 62.963482 5974.0 72.984131 3811.0 74.014977 12131.0 74.054771 3346.0 75.023087 63830.0 79.018044 70580.0 86.059799 4447.0 86.999733 420998.0 88.979393 3257.0 90.976952 5024.0 92.41922 3776.0 92.425583 4788.0 93.033157 4243.0 94.041008 6595.0 98.035919 4450.0 106.615608 3632.0 107.68222 3293.0 110.999207 38587.0 111.043808 20658.0 114.994476 47913.0 125.014198 3623.0 126.994591 3490.0 129.009979 152955.0 138.9944 6266987.0 139.005005 279709.0 144.080627 6206.0 152.026825 3485.0 155.025009 5444.0 157.004608 7476.0 160.075836 6482.0 172.052109 182885.0 174.091125 60929.0 214.062149 16773.0 235.098602 23083.0 270.067444 71530.0 297.056976 3664.0 298.062988 14093.0 312.077759 668912.0 337.07074 7623.0 340.070465 17288.0 355.117828 6857.0 357.101654 4339.0 383.114136 98196.0 404.963287 3734.0 469.107208 15407.0 493.107971 88871.0 511.11792 368468.0 511.254272 61439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123172 PEPMASS=555.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[2-(4-chloroph enoxy)ethyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H24Cl2N2O4/c1-17-23(16-26(32)30-13-14-35-21-9-7-20(29)8-10-21)24-15-22(34-2)11-12-25(24)31(17)27(33)18-3-5-19(28)6-4-18/h3-12,15H,13-14,16H2,1-2H3,(H,30,32) INCHIAUX=ZYIQRBKTUUCHQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123172 SCANS=20737 58.591412 2967.0 65.786797 2610.0 66.776657 2832.0 92.425636 3576.0 98.113876 2337.0 118.712639 2920.0 126.995537 342216.0 141.285614 3170.0 154.990784 6065.0 371.11853 22192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123173 PEPMASS=533.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[2-(4-chloroph enoxy)ethyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H24Cl2N2O4/c1-17-23(16-26(32)30-13-14-35-21-9-7-20(29)8-10-21)24-15-22(34-2)11-12-25(24)31(17)27(33)18-3-5-19(28)6-4-18/h3-12,15H,13-14,16H2,1-2H3,(H,30,32) INCHIAUX=ZYIQRBKTUUCHQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123173 SCANS=20738 50.738972 2711.0 52.86581 2614.0 56.965069 3499.0 64.932541 3709.0 78.208282 3005.0 104.331673 4233.0 135.195129 2882.0 138.994278 6671.0 140.991348 5056.0 158.042923 2898.0 185.4776 2620.0 212.750793 4748.0 258.986359 3255.0 522.673645 3081.0 533.099609 1602225.0 533.347961 25033.0 549.059387 2887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123174 PEPMASS=545.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-[2-(4-chloroph enoxy)ethyl]acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCOc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H24Cl2N2O4/c1-17-23(16-26(32)30-13-14-35-21-9-7-20(29)8-10-21)24-15-22(34-2)11-12-25(24)31(17)27(33)18-3-5-19(28)6-4-18/h3-12,15H,13-14,16H2,1-2H3,(H,30,32) INCHIAUX=ZYIQRBKTUUCHQC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123174 SCANS=20739 56.234699 2354.0 63.31934 2599.0 67.80439 2930.0 82.433769 3489.0 93.558159 2340.0 118.703842 2625.0 126.995331 16544.0 128.992386 13388.0 154.990707 4544.0 156.987076 4659.0 162.726257 3181.0 199.163712 2564.0 208.221191 12950.0 330.052673 3766.0 332.05011 2814.0 375.839722 2852.0 501.296082 2820.0 544.972839 3504.0 555.45282 3210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123175 PEPMASS=265.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Artemisinin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3 INCHIAUX=BLUAFEHZUWYNDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123175 SCANS=20740 50.065922 2520.0 53.002522 2822.0 53.03907 13013.0 55.01825 11802.0 55.054749 27486.0 56.965229 4897.0 57.03384 13246.0 57.0704 2990.0 59.04961 2904.0 65.038902 6181.0 67.054619 102781.0 67.674141 2949.0 69.03389 47560.0 69.07029 21441.0 71.045219 3317.0 71.049469 96209.0 71.837303 3359.0 73.739014 2655.0 79.054489 66016.0 81.033531 5495.0 81.070137 77784.0 83.049316 34309.0 83.085373 3457.0 85.028648 5792.0 85.064789 21046.0 91.054321 114890.0 93.07 200858.0 95.042793 5356.0 95.049217 107245.0 95.085632 216054.0 97.064781 49727.0 99.037201 2890.0 99.043839 25528.0 103.054176 6385.0 104.260384 3337.0 105.069893 186172.0 107.049026 41287.0 107.085518 117725.0 108.056847 3173.0 109.064827 77315.0 109.101257 16141.0 111.044022 11951.0 111.080353 26845.0 113.059448 12428.0 115.054047 15171.0 116.061836 4696.0 117.069923 46861.0 119.049057 5229.0 119.085487 125233.0 120.093079 3219.0 121.064758 136217.0 121.101143 83984.0 122.072838 5726.0 123.044563 22741.0 123.080406 192501.0 125.059769 35975.0 125.095993 5460.0 128.061966 22955.0 129.06987 24889.0 130.077713 15595.0 131.085526 160156.0 133.064896 57653.0 133.089767 4625.0 133.101074 112723.0 134.072372 4659.0 135.04361 6606.0 135.080399 96159.0 135.116806 29532.0 137.060043 32319.0 137.096207 19748.0 139.074951 10820.0 141.069031 5821.0 142.077682 6778.0 143.085419 60131.0 144.093765 22079.0 145.064728 18744.0 145.101089 131907.0 146.072067 6050.0 147.080231 59106.0 147.116913 11025.0 148.087967 4988.0 149.059494 11565.0 149.096085 120538.0 149.132187 12249.0 151.075562 56696.0 151.111389 12867.0 152.082809 14666.0 153.05455 11006.0 153.068512 5536.0 153.091125 3291.0 154.077957 4524.0 155.085739 21204.0 157.085739 25545.0 157.101044 26417.0 158.07225 15524.0 158.108795 6599.0 159.080475 64898.0 159.102356 4123.0 159.11676 85533.0 161.095932 173914.0 161.131165 11169.0 162.103394 6406.0 163.074829 30474.0 163.111694 49550.0 163.147995 4383.0 164.08313 14909.0 165.091339 21134.0 167.106155 13702.0 168.092972 23978.0 169.100571 5759.0 171.079956 19093.0 172.087921 21825.0 173.079697 5443.0 173.096085 95415.0 173.132339 63006.0 174.066238 3058.0 174.103699 13657.0 175.075684 6654.0 175.111359 14010.0 177.090927 70496.0 177.127594 44909.0 179.106476 51966.0 181.121933 5755.0 183.101227 3574.0 183.116669 26745.0 186.103897 11122.0 187.111542 49843.0 189.090897 77287.0 191.106445 76077.0 191.142578 58090.0 195.101089 13676.0 196.088882 6813.0 201.127411 130198.0 203.143616 15032.0 205.122284 62242.0 207.101471 61303.0 209.116943 5456.0 209.15271 4687.0 211.112228 21229.0 219.137863 228105.0 223.132828 6585.0 229.122284 88889.0 235.133148 6774.0 237.148254 72524.0 247.13269 250238.0 265.143158 767081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123176 PEPMASS=283.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Artemisinin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3 INCHIAUX=BLUAFEHZUWYNDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123176 SCANS=20741 51.902538 3204.0 53.039188 13377.0 55.018532 21036.0 55.05471 35343.0 57.034031 34937.0 57.07045 7639.0 61.029079 3570.0 65.022552 3346.0 65.039139 22051.0 66.041656 3183.0 67.054649 239912.0 69.033852 112597.0 69.03791 4690.0 69.070267 53985.0 71.045143 7537.0 71.049561 188039.0 79.054497 148646.0 79.059357 6688.0 81.03376 12317.0 81.070183 187701.0 83.049294 49931.0 83.085876 12568.0 85.028648 130806.0 85.065117 85161.0 91.054352 201028.0 93.070023 403618.0 95.049248 154292.0 95.085632 361908.0 97.064903 76779.0 97.100937 3458.0 99.044128 86715.0 101.059593 4808.0 103.054443 14105.0 105.069901 434171.0 107.049042 53519.0 107.085533 274543.0 109.064796 103852.0 109.10099 48639.0 111.04393 63064.0 111.08033 45199.0 113.059769 54626.0 115.054573 18250.0 116.062073 7944.0 117.069893 90682.0 119.049309 19959.0 119.085548 330448.0 121.064789 151591.0 121.101173 242749.0 122.073059 5501.0 123.04406 25737.0 123.080467 268227.0 123.116966 13206.0 125.059967 43519.0 125.096077 244575.0 128.061996 43400.0 129.069672 50493.0 129.877991 3056.0 130.077744 50819.0 131.085587 346430.0 132.057007 3423.0 133.064697 77352.0 133.101242 254805.0 134.072937 4738.0 135.044312 54791.0 135.080383 119203.0 135.116791 88328.0 137.05957 37676.0 137.0961 43864.0 139.075699 19746.0 139.112 6344.0 141.055603 12922.0 141.070084 19038.0 142.07785 31618.0 143.071457 8536.0 143.085541 146258.0 144.093399 46928.0 145.065231 33785.0 145.101196 429480.0 146.072617 20518.0 146.108963 13280.0 147.08046 118716.0 147.116837 35876.0 148.088028 34297.0 149.059875 17896.0 149.0961 259593.0 149.132401 45808.0 151.075348 92402.0 151.111816 43790.0 153.05574 7119.0 153.070221 13712.0 154.078339 4306.0 155.08551 73186.0 156.093475 4700.0 157.086136 54316.0 157.10144 39203.0 158.072556 62928.0 158.108795 28139.0 159.065308 109964.0 159.080643 163885.0 159.116776 191202.0 160.088516 5563.0 161.096115 258053.0 161.132385 16160.0 163.0755 53642.0 163.11174 135932.0 163.148117 13456.0 165.091019 41415.0 167.106705 41836.0 168.093353 37269.0 169.101212 7190.0 171.080887 51833.0 172.087814 47515.0 173.096115 342745.0 173.132339 164832.0 173.149506 5631.0 174.104645 31254.0 175.074982 5249.0 175.112259 14641.0 175.148346 17050.0 177.091003 99370.0 177.127335 129034.0 179.106689 52124.0 181.063965 4904.0 181.12149 36115.0 183.101318 5630.0 183.117447 51661.0 185.09668 3608.0 186.103836 21267.0 187.074387 7529.0 187.111832 86622.0 189.090973 103184.0 191.106842 170655.0 191.142761 139116.0 193.103043 5361.0 195.083298 3713.0 195.102264 17887.0 195.138382 22353.0 196.088028 13636.0 197.11615 4310.0 201.127365 366875.0 203.106873 5510.0 203.142868 45667.0 205.088837 4065.0 205.122406 128181.0 207.101562 72312.0 209.117722 48483.0 209.153397 17042.0 211.112381 31270.0 213.113556 3885.0 214.098648 5204.0 219.137909 490902.0 223.132416 55952.0 229.122177 177359.0 237.148315 117590.0 237.173477 5685.0 243.097076 13448.0 247.132629 571332.0 265.143188 335203.0 283.127472 12651.0 283.155609 84004.0 283.262512 3682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123177 PEPMASS=398.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)12-11(8-3-2-4-9(18)13(8)19)15-14(26-16(12)20)10(22)5-7(6-21)25-15/h2-5,11,21H,6,20H2,1H3 INCHIAUX=MKWLCWJMHDISIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123177 SCANS=20742 53.002602 3856.0 55.01833 42984.0 56.012901 2896.0 62.435749 3131.0 64.992973 3255.0 65.286324 3170.0 67.018204 189509.0 67.02224 6694.0 68.997643 6173.0 73.935028 3348.0 83.012642 14144.0 84.228241 3450.0 95.012932 46605.0 96.352783 3718.0 101.023079 3548.0 103.05394 6484.0 112.743813 3518.0 114.490417 3271.0 115.054047 8188.0 116.061722 5710.0 128.06163 29729.0 129.856506 4116.0 137.015961 4296.0 143.03331 3445.0 144.0569 3975.0 149.014893 5918.0 155.059998 5056.0 158.975281 12766.0 162.022385 13475.0 165.010132 89095.0 166.989365 41431.0 170.9767 26814.0 171.044113 14726.0 172.955353 39131.0 173.013687 4661.0 178.989563 5771.0 179.026382 24759.0 181.004807 19479.0 182.975967 35257.0 186.023102 19711.0 187.018265 5852.0 189.009888 7231.0 191.025711 5648.0 192.028625 5317.0 193.004883 122962.0 193.024078 6228.0 193.051437 6869.0 194.060135 4543.0 195.971115 26991.0 196.956024 6184.0 196.991867 4389.0 197.986771 18359.0 198.005371 3828.0 198.97052 14844.0 200.025681 4618.0 201.033264 25496.0 201.052719 7756.0 202.017868 17546.0 205.005829 30846.0 207.020493 348092.0 207.971024 67087.0 208.991623 39626.0 210.970352 4675.0 210.994873 3223.0 211.017685 20960.0 212.986237 4005.0 213.981949 44800.0 218.013779 66094.0 219.020676 6372.0 222.970139 4054.0 223.966141 8407.0 224.988495 5658.0 228.018799 7863.0 229.028336 21320.0 229.049561 190332.0 229.999191 14295.0 230.057617 30125.0 231.020477 4790.0 233.98616 14700.0 234.007828 16592.0 235.015289 628561.0 237.981415 7332.0 238.965607 5007.0 240.98114 15327.0 247.015335 113117.0 248.034271 29299.0 248.98642 3889.0 249.953201 3918.0 249.98201 5204.0 252.049438 5083.0 252.981506 6656.0 253.976349 16691.0 256.016937 18477.0 256.998016 4399.0 257.024445 32824.0 263.010162 4437815.0 264.01825 893463.0 264.980957 8181.0 265.025604 126273.0 265.976379 8214.0 266.997589 8607.0 269.025726 3440.0 271.973938 20698.0 273.979584 6322.0 274.02948 4329.0 277.036591 19758.0 278.044617 25396.0 282.98996 4543.0 283.983917 5617.0 285.019379 39353.0 286.027374 27803.0 289.983734 42774.0 291.992035 44839.0 292.974915 4406.0 294.992004 46336.0 298.985626 55833.0 299.994568 31391.0 300.041656 4204.0 301.980865 7366.0 302.021301 39434.0 303.005096 5584.0 307.987579 5346.0 310.002991 21209.0 319.987335 26152.0 325.004181 31618.0 330.016449 64988.0 331.021423 5669.0 335.984283 4231.0 337.99881 44146.0 344.03241 5090.0 347.981232 37455.0 352.997101 236775.0 365.99234 2733565.0 380.007782 21084.0 380.991028 24243.0 384.004333 5615.0 398.018494 1500796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123178 PEPMASS=420.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)12-11(8-3-2-4-9(18)13(8)19)15-14(26-16(12)20)10(22)5-7(6-21)25-15/h2-5,11,21H,6,20H2,1H3 INCHIAUX=MKWLCWJMHDISIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123178 SCANS=20743 82.382111 3622.0 118.631104 3125.0 123.418953 2331.0 183.973602 2609.0 252.164658 2333.0 263.008942 3312.0 320.970856 4197.0 387.974365 195184.0 420.000519 151940.0 420.064789 4400.0 438.010559 4344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123179 PEPMASS=396.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)12-11(8-3-2-4-9(18)13(8)19)15-14(26-16(12)20)10(22)5-7(6-21)25-15/h2-5,11,21H,6,20H2,1H3 INCHIAUX=MKWLCWJMHDISIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123179 SCANS=20744 52.174332 2512.0 54.781231 2123.0 59.189789 2259.0 59.980518 2430.0 61.987881 12467.0 65.998253 70994.0 82.396004 2532.0 98.024757 76874.0 98.098709 2214.0 104.283546 2421.0 135.534851 2298.0 191.947159 5473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123180 PEPMASS=765.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Orobole 7-O-Glucoside, Acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 INCHIAUX=WSMQBJMPWPNLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123180 SCANS=20745 54.2766 4008.0 58.565319 3312.0 67.074097 3498.0 81.03363 35999.0 82.394096 4816.0 97.027817 23420.0 109.028397 73914.0 114.896072 3974.0 127.038696 46604.0 136.205643 4599.0 169.048767 5012.0 211.461105 5064.0 251.051422 4356.0 351.045624 45635.0 353.082306 4764.0 392.051788 6989.0 393.05777 137924.0 393.110352 7445.0 417.892883 3917.0 432.729614 4855.0 435.068024 4222530.0 705.141174 6980.0 765.163086 825386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123181 PEPMASS=743.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Orobole 7-O-Glucoside, Acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 INCHIAUX=WSMQBJMPWPNLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123181 SCANS=20746 52.450748 4221.0 53.03912 59258.0 61.028858 29587.0 68.997589 10258.0 69.034012 5956.0 71.049492 8944.0 73.949532 4382.0 81.033699 860778.0 85.028557 11483.0 97.028389 509765.0 99.044113 38391.0 109.028351 3648660.0 113.916489 4932.0 118.650002 5580.0 123.00737 22143.0 127.038849 1274503.0 131.049118 7430.0 135.044159 9605.0 139.038925 149764.0 145.04924 5969.0 149.023193 68232.0 150.756363 5059.0 153.018051 361840.0 157.064713 7124.0 161.023331 56601.0 161.829727 5156.0 169.049377 1124106.0 175.039047 6739.0 179.035172 6514.0 188.941406 5461.0 189.053772 7027.0 191.032532 6936.0 197.059357 23296.0 199.039169 10322.0 203.034576 11013.0 203.069427 45052.0 211.05983 119031.0 213.053833 69611.0 216.039185 5359.0 217.047943 42303.0 231.065033 197322.0 241.049088 418758.0 259.059692 128396.0 269.044006 390440.0 271.080109 41536.0 285.796478 8864.0 286.051025 6464.0 287.054565 7468572.0 288.32074 7566.0 311.052734 16962.0 329.065033 3940346.0 331.101959 96860.0 345.054108 8396.0 371.075409 1215421.0 389.045685 17030.0 413.086945 18913.0 473.062469 7999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123182 PEPMASS=787.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Orobole 7-O-Glucoside, Acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O INCHI=InChI=1S/C35H34O18/c1-15(36)44-14-29-32(49-19(5)40)33(50-20(6)41)34(51-21(7)42)35(53-29)52-23-11-27-30(28(12-23)48-18(4)39)31(43)24(13-45-27)22-8-9-25(46-16(2)37)26(10-22)47-17(3)38/h8-13,29,32-35H,14H2,1-7H3 INCHIAUX=WSMQBJMPWPNLTJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123182 SCANS=20747 57.66293 2958.0 61.08202 3151.0 61.925171 3326.0 76.799049 3071.0 92.382446 5490.0 118.03788 3745.0 141.913895 3558.0 146.961411 16430.0 152.106842 3134.0 156.974533 2967.0 159.997284 3279.0 174.955612 22231.0 284.032379 4686.0 285.042542 3481.0 310.929626 7359.0 369.062134 21038.0 378.917877 3868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123183 PEPMASS=360.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1,3,4-trihydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1cc(OC)c(O)c(OC)c1)CC(O)=N2 INCHI=InChI=1S/C19H21NO6/c1-23-14-7-12-11(8-18(21)20-13(12)9-15(14)24-2)10-5-16(25-3)19(22)17(6-10)26-4/h5-7,9,11,22H,8H2,1-4H3,(H,20,21) INCHIAUX=YFYBVHBZSZFSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123183 SCANS=20748 54.857029 2546.0 58.029442 3692.0 60.556519 2812.0 69.237953 2354.0 91.054337 3646.0 92.406761 3336.0 103.054222 4774.0 117.057648 4294.0 118.065613 4495.0 118.691452 3013.0 120.044113 3342.0 121.064987 6162.0 125.059837 6771.0 128.04953 3732.0 129.825272 2272.0 130.065018 6191.0 132.044724 15409.0 132.363098 3000.0 133.052567 3770.0 133.064209 2731.0 134.036423 4899.0 134.060608 5963.0 135.068039 11264.0 136.991058 2857.0 138.055527 3440.0 145.052795 28730.0 146.060181 56330.0 147.067902 35686.0 148.039032 30308.0 149.06012 6458.0 150.055069 3006.0 150.091141 3129.0 152.070679 22731.0 157.05397 3130.0 158.021423 2947.0 158.060303 4227.0 159.032211 3259.0 160.039413 59769.0 160.075363 44764.0 161.047241 15428.0 162.055161 106650.0 163.062836 70025.0 166.062637 14641.0 172.039169 4320.0 173.047729 17953.0 174.055054 51030.0 175.062927 556132.0 176.034302 43587.0 176.070816 37344.0 177.042145 5827.0 178.086517 44595.0 180.065521 30105.0 181.085159 4218.0 188.070694 119489.0 189.078705 4325.0 190.049896 132661.0 191.057724 455555.0 206.081329 2096820.0 303.444916 3359.0 318.132904 4790.0 360.141235 45916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123184 PEPMASS=382.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-1,3,4-trihydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1cc(OC)c(O)c(OC)c1)CC(O)=N2 INCHI=InChI=1S/C19H21NO6/c1-23-14-7-12-11(8-18(21)20-13(12)9-15(14)24-2)10-5-16(25-3)19(22)17(6-10)26-4/h5-7,9,11,22H,8H2,1-4H3,(H,20,21) INCHIAUX=YFYBVHBZSZFSAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123184 SCANS=20749 51.633129 2507.0 57.121342 2024.0 66.588417 2111.0 71.887154 2843.0 82.431892 2685.0 92.413963 2987.0 114.080856 2555.0 118.704437 3216.0 123.732979 2478.0 243.703369 2328.0 254.085007 2695.0 367.10202 3141.0 382.126007 941197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123185 PEPMASS=447.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-((12bR,6bR)(12b,6b-dihydro-10H-chromano[3,4-d]1,3-dioxolano[4',5'-5,4]benzo[ b]furan-4-yloxy))-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O INCHI=InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18?,19?,20?,21-,22?/m0/s1 INCHIAUX=VGSYCWGXBYZLLE-BBSFEAJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123185 SCANS=20750 53.24823 3380.0 59.882221 2720.0 68.74511 2946.0 68.997597 15734.0 69.581398 2897.0 82.382874 4161.0 85.028763 7294.0 92.36261 3090.0 103.0541 6655.0 105.069893 19962.0 107.049004 28666.0 111.007439 5070.0 111.044579 3711.0 118.041039 84825.0 118.634277 4361.0 119.049393 11624.0 121.028038 19474.0 123.043854 227368.0 124.015427 62924.0 131.049286 6299.0 133.064636 54824.0 135.044052 12587.0 139.039246 23263.0 145.027786 3579.0 145.064453 4740.0 147.044724 4503.0 149.023224 230475.0 152.010223 249341.0 153.018005 154013.0 157.943085 4445.0 158.036224 49887.0 161.095688 5733.0 163.038971 13843.0 167.034363 3990.0 168.056366 4191.0 169.065079 7169.0 170.020782 376580.0 171.080688 4087.0 173.059464 13328.0 179.034012 81194.0 183.044449 4667.0 183.080627 14616.0 185.059097 4789.0 186.067474 13507.0 187.0755 6326.0 190.812332 3418.0 196.05246 4278.0 197.059647 52525.0 198.067093 4784.0 199.075104 6434.0 201.054855 26324.0 201.090149 7876.0 203.682419 3676.0 210.66243 3295.0 211.07518 7543.0 213.054337 110504.0 214.06192 26832.0 215.069794 5899.0 216.042801 3319.0 224.045746 3546.0 225.054169 20415.0 226.060364 4284.0 229.085648 425450.0 241.049576 40763.0 242.0569 344162.0 252.041199 66000.0 253.049194 354084.0 253.072372 5621.0 255.064728 15309.0 257.080383 40892.0 261.075653 4039.0 269.044128 275351.0 270.051758 700614.0 283.833893 4087.0 285.075256 6457579.0 447.126099 15967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123186 PEPMASS=491.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-((12bR,6bR)(12b,6b-dihydro-10H-chromano[3,4-d]1,3-dioxolano[4',5'-5,4]benzo[ b]furan-4-yloxy))-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O INCHI=InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18?,19?,20?,21-,22?/m0/s1 INCHIAUX=VGSYCWGXBYZLLE-BBSFEAJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123186 SCANS=20751 50.441601 5586.0 52.718689 5315.0 73.947403 7909.0 81.074532 5715.0 82.280571 5046.0 89.546837 5450.0 89.930107 6252.0 92.371567 6770.0 98.50444 5673.0 100.32592 5575.0 101.024231 13314.0 104.89608 5489.0 118.649406 5780.0 118.810463 5737.0 119.034569 8298.0 132.021317 107955.0 132.244141 5419.0 135.008545 49951.0 145.874115 5607.0 151.003799 12796.0 153.019485 7512.0 173.808365 6003.0 180.056061 20343.0 184.052261 9728.0 188.086319 7032.0 195.044693 32417.0 196.053528 43487.0 200.047867 5653.0 211.0392 72475.0 212.046677 56658.0 215.071381 10946.0 223.039566 79389.0 224.047485 165688.0 226.026764 63391.0 231.724045 7147.0 239.034668 306749.0 240.042984 148696.0 252.042847 111701.0 264.043762 8540.0 267.029724 442376.0 267.058716 18375.0 267.729828 8001.0 268.037628 7232983.0 282.05484 30125.0 283.061096 10234856.0 284.312683 9612.0 285.079468 7407.0 290.058868 25524.0 295.060333 7196.0 297.076416 7051.0 305.0802 44461.0 325.072296 159712.0 349.070435 13607.0 445.116425 27603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123187 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-((12bR,6bR)(12b,6b-dihydro-10H-chromano[3,4-d]1,3-dioxolano[4',5'-5,4]benzo[ b]furan-4-yloxy))-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O INCHI=InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18?,19?,20?,21-,22?/m0/s1 INCHIAUX=VGSYCWGXBYZLLE-BBSFEAJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123187 SCANS=20752 59.01326 3382.0 61.635399 3587.0 68.99778 4193.0 73.950157 4186.0 77.471008 3693.0 82.395531 3623.0 84.364632 3295.0 90.417633 2791.0 91.019043 5570.0 94.095787 2955.0 96.240807 3052.0 97.276489 3707.0 98.251839 3291.0 118.652641 3217.0 129.418716 3803.0 132.02153 102308.0 134.620544 3506.0 135.008636 32045.0 151.003769 34863.0 153.01886 7926.0 167.050949 4533.0 171.045914 4088.0 180.057648 22802.0 184.052872 15132.0 195.045364 24449.0 196.053375 30862.0 198.031036 3802.0 199.039017 4344.0 200.048187 6995.0 211.0401 95207.0 212.047806 60405.0 215.072617 4495.0 223.039932 62389.0 224.047867 125913.0 225.054352 5386.0 226.027283 58068.0 239.035049 267432.0 240.043091 131920.0 240.065109 3399.0 250.02684 3799.0 252.043457 60369.0 253.050003 4345.0 254.057388 5365.0 267.030121 354314.0 267.063293 19477.0 268.037964 3215382.0 281.04776 5864.0 282.054321 7463.0 283.061432 3359449.0 285.077576 7072.0 290.059845 6455.0 295.061432 6264.0 297.07782 15002.0 300.066376 4120.0 305.08017 6196.0 325.07193 45827.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123188 PEPMASS=469.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-((12bR,6bR)(12b,6b-dihydro-10H-chromano[3,4-d]1,3-dioxolano[4',5'-5,4]benzo[ b]furan-4-yloxy))-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O INCHI=InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2/t12-,17?,18?,19?,20?,21-,22?/m0/s1 INCHIAUX=VGSYCWGXBYZLLE-BBSFEAJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123188 SCANS=20753 54.60244 2358.0 56.90876 2274.0 60.86058 2742.0 82.893608 2598.0 91.744324 2309.0 97.068283 2750.0 104.269699 2473.0 469.109863 452989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123189 PEPMASS=566.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=AZFAUORCPLFXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123189 SCANS=20754 79.054619 52557.0 82.408859 14743.0 83.085716 60820.0 94.065178 73679.0 104.049202 13548.0 104.295349 15350.0 106.065147 26803.0 106.779953 12087.0 117.057419 103343.0 118.668167 15446.0 122.059967 487853.0 130.06546 25722.0 131.048935 78648.0 131.072769 83249.0 132.044632 59028.0 132.080688 427399.0 134.059982 63396.0 137.897797 12825.0 150.054916 3499536.0 152.070343 13762.0 158.060196 257584.0 160.039322 239336.0 160.0755 214920.0 163.061386 23141.0 168.06604 26832.0 176.056625 13718.0 176.070587 1076590.0 178.04982 14458955.0 179.086288 11481.0 181.064621 78305.0 186.054825 378330.0 190.04985 63257.0 191.057632 503398.0 194.095871 24677.0 204.065491 4163542.0 212.071701 19651.0 218.097412 15227.0 220.112106 80376.0 222.074402 239139.0 228.950241 21576.0 236.107162 248752.0 237.115128 23686.0 238.086884 50525.0 238.120682 91247.0 240.06604 75693.0 240.101807 190284.0 247.075974 22720.0 253.0737 15769.0 254.08107 25985.0 254.116531 59109.0 255.08934 53532.0 264.101593 890707.0 266.07962 17148.0 267.051941 18937.0 267.087067 14829.0 268.061279 60893.0 269.104584 22599.0 278.964844 17666.0 280.898895 26657.0 282.112213 46440680.0 283.338074 25514.0 283.365509 13608.0 316.133362 25048.0 318.982178 17915.0 331.996948 15430.0 343.117981 57883.0 344.128448 56617.0 364.190308 18011296.0 370.142334 77618.0 371.115479 59344.0 372.123596 178456.0 386.138275 70097.0 422.037933 81355.0 434.036835 87765.0 436.01709 62551.0 450.031952 58344.0 451.039001 87248.0 466.06488 1075273.0 484.062103 85436.0 566.147034 92495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123190 PEPMASS=564.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=AZFAUORCPLFXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123190 SCANS=20755 78.735199 14235.0 78.867859 26770.0 78.918602 22762270.0 78.966637 30320.0 79.102623 18340.0 82.409843 8706.0 97.065369 57733.0 106.029953 124582.0 106.065987 17392.0 115.117203 8245.0 143.049438 9420.0 144.045135 126093.0 145.05249 8801.0 146.024994 14911.0 146.061005 12246.0 147.032242 15610.0 148.040222 39011.0 149.04834 83199.0 158.060913 229683.0 160.040833 13910.0 178.875687 7856.0 180.132965 8476.0 181.0383 49811.0 185.932175 11228514.0 186.126785 12390.0 188.035187 56287.0 190.051468 9523.0 192.082199 9626.0 200.955673 3189824.0 201.395386 11209.0 201.927292 17750.0 202.0513 15798.0 206.097229 77476.0 208.07634 9686.0 208.113297 13190.0 210.056274 16090.0 216.08252 8957.0 218.097565 304963.0 220.076614 585687.0 221.085114 63913.0 222.092239 47421.0 223.063934 17960.0 224.071274 116318.0 225.079315 149202.0 232.133865 148604.0 234.092331 937179.0 235.101776 57643.0 236.108109 1695375.0 238.050278 93767.0 238.087708 225755.0 239.059143 10947.0 248.07045 9433.0 249.080032 20415.0 250.087341 312432.0 251.095779 17433.0 252.063873 7582.0 252.105682 9544.0 255.090027 17770.0 262.086945 97025.0 264.066498 263464.0 265.074799 17351.0 267.090149 45586.0 271.121063 13436.0 278.083099 11418.0 279.089661 124542.0 280.096771 115625.0 284.129211 273650.0 291.837158 8817.0 292.170929 38360.0 298.088715 13042.0 298.124939 35117.0 311.081024 45055.0 312.102356 38094.0 313.110901 40854.0 314.11734 40725.0 318.185364 12646.0 319.569427 9601.0 334.181915 11472.0 340.097351 49726.0 341.105499 145828.0 342.115082 91404.0 343.11972 9401.0 344.163391 15249.0 347.152618 239201.0 360.159241 78327.0 362.17627 1379474.0 368.091003 32835.0 369.099945 95019.0 420.024017 91618.0 422.039612 91796.0 432.023163 15388.0 434.005066 95822.0 448.017578 56024.0 449.032227 13336.0 464.048615 82771.0 484.210785 10036.0 549.116028 39204.0 560.637573 16341.0 564.139465 23536748.0 567.671753 24624.0 633.36499 10673.0 731.375244 9339.0 1131.026123 9934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123191 PEPMASS=588.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=AZFAUORCPLFXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123191 SCANS=20756 53.913681 2934.0 67.569397 2902.0 109.405327 2821.0 185.419434 3447.0 260.105835 4382.0 304.095428 24406.0 506.057037 139293.0 547.080566 3799.0 588.135132 677175.0 606.148132 5592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123192 PEPMASS=610.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="cyclohexyl 4-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6 ,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H32BrNO5/c1-17-26(30(35)37-21-11-7-4-8-12-21)27(20-13-22(31)29(34)25(16-20)36-2)28-23(32-17)14-19(15-24(28)33)18-9-5-3-6-10-18/h3,5-6,9-10,13,16,19,21,27,32,34H,4,7-8,11-12,14-15H2,1-2H3 INCHIAUX=AZFAUORCPLFXHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123192 SCANS=20757 55.31377 2579.0 78.918617 40317.0 92.395752 3636.0 106.112007 2426.0 118.678352 3662.0 122.568718 2589.0 136.232208 3430.0 185.429642 3139.0 185.932266 15264.0 211.280853 3346.0 233.689178 3224.0 236.107864 3597.0 301.968231 3402.0 322.080353 2872.0 402.308472 2726.0 564.137268 22099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123193 PEPMASS=531.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DOPPA CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1=CC2C3C(C)(C)C3(OC(=O)Cc3ccccc3)CC(C)C2(O)C2C=C(C)C(=O)C2(O)C1 INCHI=InChI=1S/C30H36O7/c1-17-11-23-28(34,26(17)33)15-21(16-36-19(3)31)12-22-25-27(4,5)29(25,14-18(2)30(22,23)35)37-24(32)13-20-9-7-6-8-10-20/h6-12,18,22-23,25,34-35H,13-16H2,1-5H3/t18-,22+,23-,25-,28-,29+,30-/m1/s1 INCHIAUX=MEDVHSNRBPAIPU-XMOZQXTISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123193 SCANS=20758 52.340981 2924.0 55.054562 4747.0 61.826469 2782.0 67.054413 12186.0 69.03363 11446.0 69.070396 3324.0 70.840103 2743.0 79.054466 13619.0 81.070183 4946.0 89.877403 2603.0 91.054543 24065.0 92.367813 3580.0 93.070107 7434.0 93.749382 2786.0 95.085381 3247.0 105.069931 31468.0 107.085381 14750.0 109.064827 5271.0 109.100677 4150.0 117.069618 6480.0 118.643143 3710.0 119.08548 26408.0 119.126137 2994.0 121.064529 4133.0 121.101311 4930.0 123.079788 4371.0 129.06955 7480.0 131.085678 6210.0 133.065018 3945.0 133.101242 27235.0 135.080063 5382.0 141.069611 3923.0 142.077469 6794.0 143.086014 11096.0 144.093094 3121.0 145.064209 5422.0 145.1008 16662.0 147.080414 17783.0 155.085464 19223.0 156.093231 4200.0 157.101349 4452.0 159.042007 24047.0 159.080521 6609.0 159.117218 3941.0 161.096161 6344.0 167.084625 5932.0 168.093781 4829.0 169.101395 6038.0 171.117447 3338.0 172.087448 3222.0 173.096039 7330.0 175.074692 4383.0 179.085083 12347.0 181.101578 7341.0 183.081085 4270.0 183.116592 7083.0 192.093323 4974.0 193.101501 13381.0 194.108734 3793.0 195.08075 6061.0 195.11615 4181.0 196.088455 4004.0 196.122864 3733.0 197.133224 4908.0 199.111588 5033.0 207.11586 13305.0 209.095642 11460.0 209.131332 5153.0 210.103302 5989.0 211.111954 7504.0 219.11647 14769.0 220.124542 4095.0 221.131409 5858.0 222.103821 5503.0 223.111542 5170.0 225.127197 5868.0 234.139664 4241.0 237.127518 7408.0 247.111038 15864.0 249.16362 4346.0 295.168579 15915.0 307.167114 5885.0 313.179199 6334.0 335.161407 1328749.0 376.186035 4273.0 395.182587 1287723.0 436.206665 3447.0 471.207916 3848.0 531.234924 175558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123194 PEPMASS=526.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DOPPA CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1=CC2C3C(C)(C)C3(OC(=O)Cc3ccccc3)CC(C)C2(O)C2C=C(C)C(=O)C2(O)C1 INCHI=InChI=1S/C30H36O7/c1-17-11-23-28(34,26(17)33)15-21(16-36-19(3)31)12-22-25-27(4,5)29(25,14-18(2)30(22,23)35)37-24(32)13-20-9-7-6-8-10-20/h6-12,18,22-23,25,34-35H,13-16H2,1-5H3/t18-,22+,23-,25-,28-,29+,30-/m1/s1 INCHIAUX=MEDVHSNRBPAIPU-XMOZQXTISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123194 SCANS=20759 82.101707 2360.0 82.395767 2748.0 105.069344 3029.0 106.905457 2612.0 129.070755 2485.0 143.086136 3355.0 169.100891 5038.0 183.11615 2898.0 185.381577 3955.0 193.100601 3555.0 197.095993 4913.0 197.132355 2957.0 207.116806 3673.0 209.09671 4297.0 211.111267 3256.0 225.126633 3802.0 239.178268 2762.0 240.065491 3024.0 267.173859 10447.0 277.158478 4817.0 290.643921 2754.0 295.168671 100661.0 295.206024 4034.0 333.571503 2625.0 355.181427 2480.0 607.366028 3068.0 638.420227 3129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123195 PEPMASS=543.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DOPPA CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1=CC2C3C(C)(C)C3(OC(=O)Cc3ccccc3)CC(C)C2(O)C2C=C(C)C(=O)C2(O)C1 INCHI=InChI=1S/C30H36O7/c1-17-11-23-28(34,26(17)33)15-21(16-36-19(3)31)12-22-25-27(4,5)29(25,14-18(2)30(22,23)35)37-24(32)13-20-9-7-6-8-10-20/h6-12,18,22-23,25,34-35H,13-16H2,1-5H3/t18-,22+,23-,25-,28-,29+,30-/m1/s1 INCHIAUX=MEDVHSNRBPAIPU-XMOZQXTISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123195 SCANS=20760 50.577141 2693.0 90.668663 2749.0 92.377357 3980.0 96.836273 2748.0 103.191002 2645.0 115.819992 2557.0 128.262009 2284.0 128.949783 2520.0 174.090576 2647.0 320.946167 2842.0 440.168945 2711.0 541.837708 2938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123196 PEPMASS=721.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Icarrin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23?,25+,26-,27+,28?,32?,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-UFKHBSOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123196 SCANS=20761 73.949043 4375.0 82.392036 5007.0 92.370537 4379.0 93.034317 15376.0 98.619537 4037.0 104.277489 5315.0 109.768768 3894.0 123.04525 9029.0 130.045746 3973.0 133.02977 17737.0 149.060287 6468.0 159.082291 4384.0 163.003983 37180.0 173.060776 22305.0 175.003601 99174.0 175.040207 4675.0 175.07637 8536.0 176.011795 14590.0 187.077301 7951.0 188.011429 5327.0 190.064499 6093.0 191.072647 4486.0 201.056168 4663.0 203.035522 5049.0 203.07103 7710.0 204.006592 7100.0 217.050659 79743.0 218.05925 4816.0 219.06633 14855.0 225.666931 4232.0 229.268875 4798.0 231.067856 5703.0 237.056335 7821.0 241.050385 6555.0 252.041428 5721.0 253.051041 44920.0 255.031281 7255.0 258.053711 4013.0 265.051147 67233.0 267.030182 19339.0 267.103302 4274.0 268.038422 29517.0 269.045868 59256.0 279.029358 19291.0 279.103333 20142.0 280.036957 31073.0 281.045807 188400.0 282.052582 4795.0 283.025665 18854.0 283.05777 4975.0 283.483765 4258.0 284.031555 8968.0 293.118958 5987.0 295.028076 4268.0 295.061157 36598.0 295.097687 11418.0 296.033234 37309.0 297.040741 461681.0 298.048187 13429.0 305.082336 7367.0 308.033356 53680.0 309.040833 484548.0 309.111328 20676.0 311.05661 33951.0 323.05481 35418.0 323.092468 213060.0 335.095184 7198.0 337.069183 8195.0 337.111267 15071.0 344.053528 46787.0 351.087646 291117.0 352.095428 292903.0 365.103546 19171.0 366.111511 46466.0 367.118835 1219498.0 368.122711 14572.0 409.129364 189507.0 427.289612 3964.0 433.132111 15037.0 513.176636 1315259.0 514.183411 8554.0 529.171936 367015.0 579.172363 4036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123197 PEPMASS=677.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Icarrin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23?,25+,26-,27+,28?,32?,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-UFKHBSOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123197 SCANS=20762 53.039108 16476.0 55.018452 21890.0 55.054741 20326.0 57.033939 236299.0 59.049561 17745.0 61.02879 9651.0 65.038681 5200.0 69.033974 18937.0 71.013153 7674.0 71.049492 1414745.0 73.028748 27711.0 75.044197 46347.0 79.018356 5651.0 82.377533 3977.0 83.049347 31835.0 83.497337 3950.0 83.594048 4171.0 85.02861 1315998.0 85.857407 4644.0 87.043793 33730.0 99.044037 5743.0 107.01268 58734.0 107.048767 6544.0 111.043869 21469.0 121.028214 9873.0 121.064934 10637.0 129.054474 259093.0 135.043976 317332.0 144.057709 6497.0 145.064682 5426.0 147.064987 29892.0 147.079651 9155.0 149.023392 19038.0 149.059464 7139.0 159.080261 37475.0 161.05957 21567.0 165.018356 45202.0 169.764206 5292.0 171.079895 9461.0 173.059982 6452.0 175.074707 4979.0 177.018661 17957.0 183.028412 28929.0 183.081528 6585.0 185.059113 19886.0 187.075104 206510.0 195.028015 5795.0 197.059052 6336.0 203.069809 18047.0 211.075714 20960.0 213.054337 6421.0 215.070618 86404.0 225.054626 6110.0 239.069763 26012.0 242.057114 19624.0 243.065033 327605.0 257.080841 46079.0 267.066193 38769.0 270.052277 63301.0 271.059296 23626.0 274.924469 4895.0 283.059021 6334.0 284.065369 4693.0 285.075592 32978.0 290.357239 4981.0 298.046967 177828.0 301.070953 74424.0 311.637878 6740.0 313.070099 8757650.0 314.07724 53956.0 325.069244 29142.0 327.085175 21039.0 354.107513 8538.0 367.12265 6116.0 369.132721 4814112.0 447.131866 6941.0 531.185608 1740204.0 679.01178 4735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123198 PEPMASS=699.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Icarrin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23?,25+,26-,27+,28?,32?,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-UFKHBSOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123198 SCANS=20763 57.59536 3321.0 66.732353 5092.0 67.823227 3978.0 70.071312 3251.0 71.049332 24782.0 85.028557 27277.0 104.268539 6078.0 118.631073 3822.0 169.047165 54193.0 184.693695 4149.0 185.042282 3728.0 199.883087 3578.0 208.472733 3750.0 208.492096 8562.0 303.382477 4588.0 314.067627 4255.0 322.044373 80765.0 335.052032 19541.0 375.084015 34209.0 390.105713 19324.0 391.114807 339747.0 445.850891 3607.0 537.172424 392642.0 548.039917 3421.0 552.160583 5272.0 553.167664 2741160.0 594.196045 48238.0 699.22522 1732361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123199 PEPMASS=711.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Icarrin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23?,25+,26-,27+,28?,32?,33+/m0/s1 INCHIAUX=TZJALUIVHRYQQB-UFKHBSOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123199 SCANS=20764 53.200432 2730.0 64.377068 3224.0 73.952927 3085.0 83.321678 3399.0 92.379936 4209.0 100.68557 2872.0 105.89888 3075.0 108.532547 3439.0 121.345367 3191.0 176.582031 3199.0 209.778503 7087.0 217.050812 11596.0 268.03772 12865.0 279.029175 3807.0 280.037445 3794.0 281.045746 3350.0 295.062592 6473.0 296.032745 12261.0 297.041382 15423.0 308.032959 14510.0 309.040741 11875.0 311.056427 3553.0 323.054382 6430.0 323.092682 49277.0 351.086914 62681.0 352.095367 13631.0 366.110107 5359.0 367.118805 43369.0 513.176819 351491.0 514.17749 3065.0 522.325623 3162.0 529.167786 15948.0 632.758484 3264.0 723.550415 3947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123200 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cosmosiine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1 INCHIAUX=KMOUJOKENFFTPU-OBJCFNGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123200 SCANS=20765 50.402771 3019.0 63.02367 39131.0 65.002777 19393.0 83.013687 37779.0 89.082443 3513.0 89.21344 3473.0 100.883797 3230.0 104.316521 3044.0 107.013977 101109.0 117.034698 98846.0 121.029556 7027.0 143.049576 3616.0 147.008469 4565.0 148.016663 37740.0 149.024475 99806.0 149.995682 30837.0 151.003632 225078.0 156.057465 3278.0 158.037231 7830.0 158.15921 3597.0 159.044708 14092.0 161.024216 4810.0 167.050476 12644.0 169.014053 24877.0 171.045029 74932.0 172.052582 26808.0 180.057709 4104.0 181.065063 7363.0 182.03714 3831.0 183.044983 18518.0 184.052994 29259.0 185.022995 5364.0 195.045715 20834.0 196.053467 54997.0 197.061676 5972.0 198.031769 5137.0 198.818588 4167.0 199.039352 14514.0 200.048248 38478.0 201.055222 18770.0 211.039963 104085.0 212.047592 45744.0 215.033798 6799.0 223.03923 3704.0 224.046768 18202.0 225.054932 28233.0 227.035156 15942.0 232.037216 18820.0 239.035019 223011.0 240.042938 284957.0 266.889832 4051.0 267.029602 110219.0 268.037842 5873914.0 269.045502 785064.0 281.045929 8244.0 283.059784 26128.0 289.443054 3580.0 311.055145 18313.0 431.09848 3829548.0 433.461334 3954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123201 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cosmosiine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1 INCHIAUX=KMOUJOKENFFTPU-OBJCFNGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123201 SCANS=20766 57.598549 3156.0 65.039009 4110.0 67.018173 69932.0 68.997467 33017.0 73.953102 4053.0 85.028519 17984.0 91.054329 39002.0 97.028648 4985.0 98.491112 3610.0 99.958458 4169.0 109.028473 4790.0 119.049072 301776.0 121.028358 84708.0 125.02314 3845.0 129.018097 18709.0 141.069839 5242.0 145.028107 80567.0 151.258728 4311.0 153.018082 747540.0 161.057587 3918.0 163.038864 69305.0 169.06546 7242.0 171.028885 103524.0 173.060104 5566.0 173.781723 4228.0 187.038345 25496.0 197.05896 5548.0 203.070648 19167.0 209.580063 8872.0 211.036987 4099.0 215.069183 7670.0 225.054276 54810.0 229.048904 43185.0 243.064407 58000.0 247.059555 36101.0 253.049622 15114.0 269.908539 4494.0 270.052063 5423.0 271.059692 14891659.0 272.218842 5498.0 429.160614 4350.0 433.112701 128285.0 433.174286 5820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123202 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cosmosiine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18+,19+,20-,21-/m1/s1 INCHIAUX=KMOUJOKENFFTPU-OBJCFNGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123202 SCANS=20767 63.690781 3437.0 66.749184 4134.0 108.300591 4330.0 149.023773 4871.0 151.00354 5645.0 184.125854 3592.0 240.044418 11972.0 267.031982 5374.0 268.037598 452320.0 269.045288 76466.0 324.806915 3660.0 431.098297 472531.0 496.662659 4127.0 611.66156 3846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123203 PEPMASS=427.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(2-chlorophenyl)methylthio]-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihy dropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCc3ccccc3Cl)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C21H19ClN4O2S/c1-13-6-5-7-14(10-13)11-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-12-15-8-3-4-9-16(15)22/h3-10H,11-12H2,1-2H3,(H,24,27,28) INCHIAUX=AOCHUNQIEDKKDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123203 SCANS=20768 51.023499 2926.0 53.039131 21965.0 54.59016 2242.0 57.355759 2483.0 58.175129 2205.0 61.19738 3500.0 73.945641 3437.0 77.038689 3640.0 79.05452 79772.0 89.038803 14319.0 95.049332 6011.0 98.999313 4389.0 103.054176 48360.0 105.069878 1378964.0 125.015198 631190.0 146.096878 3253.0 153.723679 2708.0 157.075165 3265.0 166.041733 3150.0 178.077362 9928.0 179.085358 10843.0 193.101318 19854.0 194.10849 5050.0 199.028305 14838.0 211.028229 3096.0 212.476776 2816.0 229.077316 52372.0 244.625061 2785.0 269.101654 9736.0 335.03595 24919.0 348.302429 3080.0 389.271851 2815.0 427.098419 409092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123204 PEPMASS=425.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(2-chlorophenyl)methylthio]-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihy dropurine-2,6-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCc3ccccc3Cl)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C21H19ClN4O2S/c1-13-6-5-7-14(10-13)11-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-12-15-8-3-4-9-16(15)22/h3-10H,11-12H2,1-2H3,(H,24,27,28) INCHIAUX=AOCHUNQIEDKKDL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123204 SCANS=20769 68.995529 27678.0 92.995796 23159.0 112.985626 2926.0 118.664818 2791.0 118.992653 17336.0 129.150055 2384.0 130.992584 18103.0 142.992844 3969.0 146.987335 3851.0 157.984833 2370.0 168.989014 29721.0 180.988678 18180.0 192.98938 11940.0 204.988876 21287.0 209.014053 3422.0 230.98642 4401.0 242.985992 42499.0 251.982697 3913.0 254.987045 10964.0 256.290985 2894.0 266.985504 9697.0 268.984802 2621.0 301.980774 4891.0 308.978149 3984.0 354.980316 6204.0 380.976929 23617.0 393.311859 2637.0 395.365692 2629.0 404.975983 68153.0 424.978394 69809.0 425.079529 19388.0 436.451477 3128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123205 PEPMASS=402.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Cl)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DGRGZGMCDCUHOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123205 SCANS=20770 69.033897 779575.0 80.980141 3160.0 82.398033 3974.0 92.377937 4108.0 107.748772 3101.0 113.923828 3179.0 137.016632 4898.0 138.010513 2318481.0 138.994492 69714.0 144.309891 3338.0 154.04361 7440.0 156.021362 72957.0 164.069183 7278.0 165.077026 5441.0 179.03743 54187.0 197.049103 1306920.0 206.036606 4588981.0 247.063599 38905.0 266.095398 7255.0 295.737518 3517.0 402.078064 1097980.0 777.411621 3614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123206 PEPMASS=424.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Cl)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DGRGZGMCDCUHOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123206 SCANS=20771 69.03392 42213.0 82.401573 2984.0 92.380493 2995.0 118.655502 3197.0 138.010422 169514.0 156.020767 4095.0 164.302979 2912.0 166.987823 2757.0 176.392227 3057.0 177.667419 2730.0 193.496979 2648.0 206.036667 100223.0 212.360382 3127.0 218.023117 132863.0 219.030899 119191.0 269.472107 2879.0 424.059723 1687617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123207 PEPMASS=400.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Cl)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DGRGZGMCDCUHOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123207 SCANS=20772 57.975349 5270.0 59.590179 2849.0 60.542339 3188.0 70.930977 2240.0 73.960617 2422.0 111.002441 3313.0 118.665604 2401.0 127.315498 2541.0 136.226944 3284.0 152.028809 13006.0 161.046875 4347.0 180.41684 2436.0 193.018402 36378.0 194.026291 179955.0 195.03418 76075.0 285.167511 2448.0 400.062897 40867.0 407.160034 2538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123208 PEPMASS=417.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-ylthio]methyl}benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 INCHI=InChI=1S/C20H20N2O6S/c1-24-15-9-14(10-16(25-2)17(15)26-3)18-21-22-20(28-18)29-11-12-5-7-13(8-6-12)19(23)27-4/h5-10H,11H2,1-4H3 INCHIAUX=MHDSIUYUVPRSPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123208 SCANS=20773 51.023441 6358.0 53.039001 25999.0 65.038918 23930.0 66.046852 49568.0 67.874657 3018.0 77.038887 8357.0 78.046509 44827.0 79.054527 26027.0 81.033546 16081.0 89.038673 23872.0 90.046127 29334.0 91.054321 264208.0 92.365952 5481.0 93.069992 24338.0 94.041252 5806.0 95.049156 27868.0 96.056938 5457.0 103.054108 18760.0 105.033417 41695.0 105.044632 8065.0 105.069557 6865.0 106.041351 41339.0 109.064789 6572.0 118.041199 253453.0 119.048737 17368.0 119.085663 45146.0 120.088699 30768.0 121.010674 33263.0 121.064743 5225934.0 122.036034 34153.0 123.026108 29491.0 124.051727 13499.0 135.031525 3576.0 139.075058 19309.0 145.028702 7216.0 149.006073 231244.0 149.059631 6124429.0 151.021194 7178.0 151.039597 3243.0 152.04718 30691.0 154.766357 3338.0 164.069916 3761.0 178.049713 25871.0 181.031723 22180.0 190.086258 176993.0 190.104691 5750.0 193.057159 3595.0 193.073792 70868.0 194.078918 4477.0 195.065048 143079.0 253.027588 16509.0 267.043488 13466.0 268.050934 56207.0 321.40686 3749.0 352.104584 18208.0 385.084198 223375.0 403.094727 217236.0 417.111023 293657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123209 PEPMASS=439.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-ylthio]methyl}benzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1 INCHI=InChI=1S/C20H20N2O6S/c1-24-15-9-14(10-16(25-2)17(15)26-3)18-21-22-20(28-18)29-11-12-5-7-13(8-6-12)19(23)27-4/h5-10H,11H2,1-4H3 INCHIAUX=MHDSIUYUVPRSPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123209 SCANS=20774 61.13118 2634.0 92.366364 2723.0 104.269829 2579.0 111.112244 2508.0 111.988853 2546.0 118.640663 3344.0 147.420181 2463.0 158.742981 3334.0 181.95433 2408.0 216.063461 5234.0 439.093018 509821.0 439.197113 192493.0 480.114197 2773.0 545.264404 3121.0 553.313232 2579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123210 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isovitexin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=MYXNWGACZJSMBT-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123210 SCANS=20775 65.002792 32639.0 71.013618 30251.0 75.008614 5412.0 77.039467 134495.0 79.018806 92358.0 83.013603 20378.0 85.363632 4142.0 87.008797 3562.0 89.03949 8635.0 91.018669 4934.0 93.0345 123103.0 95.013634 31552.0 95.050041 4738.0 97.029137 16979.0 101.023949 3679.0 103.018517 6522.0 104.300636 4458.0 105.0345 39256.0 107.014038 33271.0 108.021423 6793.0 109.02951 15194.0 117.034592 679537.0 119.013641 3854.0 119.050163 79234.0 121.029442 145739.0 123.008827 5245.0 123.045258 8152.0 125.024239 29376.0 129.193954 4078.0 131.013321 8918.0 131.050125 4783.0 133.029449 33456.0 135.008621 18070.0 135.045029 96202.0 136.016464 7314.0 137.024277 25265.0 143.050446 6218.0 145.029449 30070.0 146.037598 6514.0 147.04512 21347.0 148.016312 7673.0 149.024109 80496.0 151.003281 40282.0 151.04007 5565.0 155.04953 6765.0 158.037582 7655.0 159.045044 149348.0 161.024323 398734.0 162.032242 9246.0 163.00383 105161.0 163.039978 173368.0 164.011337 4902.0 165.019302 191069.0 167.050018 8275.0 168.057068 5646.0 169.065659 25241.0 171.045105 19919.0 173.060516 28701.0 175.003967 40033.0 175.040054 44544.0 177.018372 35034.0 179.03566 8928.0 179.252975 4289.0 180.057159 8107.0 181.066116 34148.0 182.037933 38491.0 183.028076 7454.0 183.044998 142492.0 183.081635 77791.0 185.023834 27504.0 185.060898 8927.0 187.039108 4553.0 189.01947 19305.0 189.989975 4827.0 190.026749 6007.0 191.034775 39737.0 193.013947 31470.0 193.06517 8727.0 194.0746 7078.0 195.045197 23563.0 195.081238 44357.0 196.052887 62412.0 197.060669 116490.0 199.040024 17041.0 201.056152 22622.0 203.03392 29706.0 205.013931 7879.0 207.502441 20713.0 208.052383 4361.0 209.060684 46179.0 210.06839 52559.0 211.040253 17579.0 211.076569 100708.0 213.056274 17142.0 215.071243 24639.0 221.061188 6943.0 223.040649 6505.0 223.075989 13137.0 224.047958 96498.0 225.055222 65807.0 226.062988 5842.0 227.035263 42228.0 227.070969 16524.0 236.045502 4245.0 237.055222 65595.0 238.063675 34484.0 239.037186 16494.0 239.071274 249398.0 240.04184 24437.0 241.05098 24548.0 243.851364 4668.0 250.062973 5831.0 251.034668 3458.0 251.070953 34070.0 252.040573 4030.0 253.050537 129409.0 254.058182 78833.0 255.066422 27487.0 256.0383 17394.0 264.044617 4539.0 265.050262 18120.0 267.034271 4998.0 267.065582 26676.0 268.00473 8599.0 268.037598 230448.0 269.045471 478015.0 277.049316 4349.0 279.066101 56691.0 281.045502 910826.0 282.053192 528606.0 283.061127 4200629.0 286.048584 6426.0 293.045807 143621.0 295.060974 588590.0 298.045624 6075.0 305.045746 18862.0 307.061768 18112.0 308.032013 73877.0 309.040283 73932.0 309.076904 12374.0 311.056122 3463047.0 314.042938 232616.0 321.03891 16111.0 321.077118 6843.0 323.055939 538691.0 325.071136 40207.0 335.059296 6012.0 337.071198 8336.0 339.050659 17640.0 341.066406 1266863.0 353.066223 60474.0 355.082031 17874.0 371.074188 36291.0 383.076782 31363.0 395.07608 25695.0 413.087616 213914.0 431.098175 4015302.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123211 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isovitexin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=MYXNWGACZJSMBT-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123211 SCANS=20776 55.018219 22231.0 56.022079 3077.0 57.033859 20524.0 58.376492 3072.0 60.94685 3203.0 61.028679 7395.0 65.038757 7699.0 65.266808 2836.0 68.997383 25653.0 69.033798 5457.0 73.028809 4715.0 81.033768 28559.0 85.02858 51941.0 91.053947 19378.0 92.99736 3960.0 93.033363 4076.0 95.049057 13854.0 97.02816 14346.0 103.038597 6679.0 105.033363 7732.0 107.048866 4579.0 109.028282 29551.0 112.313889 3411.0 119.049118 97646.0 121.028389 265812.0 123.008461 3550.0 131.048965 15965.0 133.028366 7235.0 135.044144 5260.0 137.023071 7338.0 141.018158 42754.0 145.02832 95325.0 147.044022 17622.0 149.023514 45682.0 153.01796 13955.0 159.043762 13101.0 163.024139 3610.0 163.039047 99408.0 165.018143 373366.0 167.033691 119073.0 169.027725 4696.0 175.038498 6143.0 177.017822 39091.0 177.054108 16655.0 179.033295 17774.0 181.049484 34073.0 183.028702 201896.0 187.039139 49873.0 189.017899 16799.0 191.033615 45750.0 193.766068 3506.0 195.028687 72858.0 197.00795 7037.0 199.038055 4731.0 203.034119 17197.0 205.04985 37270.0 207.028854 17431.0 209.007965 6620.0 209.045059 5311.0 211.074829 4322.0 215.033539 19959.0 219.027893 4503.0 221.043457 7736.0 227.070038 4273.0 229.049011 40932.0 231.028839 13202.0 233.044998 23920.0 239.070328 38198.0 242.057617 17264.0 243.027405 30400.0 249.039154 16472.0 253.085236 7164.0 255.063721 29007.0 256.072601 17838.0 261.038239 39757.0 263.069 3895.0 266.055359 3634.0 267.064728 302064.0 269.044128 14206.0 269.084473 4442.0 270.051971 114155.0 271.059631 144586.0 273.039948 6565.0 277.08432 14474.0 279.064667 42382.0 280.073029 7419.0 281.046173 15569.0 281.080261 238756.0 283.059723 2285554.0 284.067322 324407.0 285.074219 27036.0 291.065796 13155.0 293.081177 34663.0 294.051331 16500.0 295.059631 309324.0 295.096588 101670.0 297.038452 17775.0 297.074615 87300.0 305.080261 104819.0 307.059357 59998.0 308.067017 65894.0 309.039856 35917.0 309.074951 563378.0 311.053711 19142.0 311.091583 5984.0 313.069977 1266399.0 320.068665 8061.0 321.075806 74660.0 323.090912 273579.0 325.071442 13787.0 329.414978 4732.0 333.075531 76082.0 335.054962 4819.0 337.070007 628443.0 349.069763 180338.0 351.085571 41346.0 361.069305 125255.0 367.080658 573798.0 369.282471 3929.0 379.080688 388999.0 397.091156 476502.0 415.101685 351471.0 433.112122 175674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123212 PEPMASS=455.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isovitexin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=MYXNWGACZJSMBT-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123212 SCANS=20777 58.78347 2653.0 62.286751 3500.0 62.295361 2648.0 62.379299 2694.0 70.69445 2654.0 77.328773 2818.0 85.15873 2767.0 92.373207 3083.0 113.021362 3407.0 143.031448 13344.0 211.860611 2874.0 242.798431 2781.0 305.041107 18430.0 335.051086 59117.0 359.050262 4830.0 365.061707 70938.0 416.438782 2923.0 419.07312 39339.0 437.08316 518409.0 455.093842 1695877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123213 PEPMASS=229.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N'-Diallyl-2,3-dihydroxysuccinamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)C(O)C(O)C(O)=NCC=C INCHI=InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16) INCHIAUX=ZRKLEAHGBNDKHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123213 SCANS=20778 53.002708 64138.0 53.99789 9179.0 55.054741 7355.0 56.013721 6730.0 56.049992 313227.0 57.03405 7606.0 58.029079 5540.0 58.06562 975462.0 61.028881 329698.0 68.997459 29685.0 70.065567 17800.0 71.013351 8888.0 72.081093 5808.0 74.024132 6888.0 83.049393 34153.0 84.044647 6370865.0 92.370956 4792.0 98.060081 76851.0 101.059837 18794.0 102.054459 6540.0 109.104912 4325.0 114.055832 4472.0 116.070839 39232.0 126.054871 43314.0 144.065536 5670363.0 154.049759 82444.0 172.060333 1414355.0 202.53302 4184.0 211.107559 6650.0 229.118073 1005331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123214 PEPMASS=251.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N,N'-Diallyl-2,3-dihydroxysuccinamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)C(O)C(O)C(O)=NCC=C INCHI=InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16) INCHIAUX=ZRKLEAHGBNDKHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123214 SCANS=20779 56.65514 2211.0 59.04958 3028.0 60.917091 2109.0 63.03643 2438.0 64.353928 2118.0 66.737587 1948.0 73.948677 2690.0 74.608788 2100.0 77.376091 2448.0 80.047203 3842.0 81.799294 2373.0 84.960182 4265.0 92.37381 2661.0 96.253677 2712.0 98.984161 21613.0 125.852501 3007.0 136.036926 127674.0 137.62764 2589.0 138.052536 28946.0 166.047409 35482.0 201.105423 2491.0 251.100052 2337084.0 258.879395 2306.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123215 PEPMASS=227.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N,N'-Diallyl-2,3-dihydroxysuccinamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)C(O)C(O)C(O)=NCC=C INCHI=InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16) INCHIAUX=ZRKLEAHGBNDKHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123215 SCANS=20780 52.388821 2172.0 57.034149 200131.0 58.0056 13778.0 59.01342 63348.0 66.034523 17386.0 66.746567 2819.0 69.034264 5548.0 71.050003 6160.0 72.008827 150911.0 72.992722 43306.0 77.383209 2279.0 81.443863 2701.0 82.029663 23549.0 82.402359 2898.0 84.045311 94845.0 85.02935 274311.0 86.06086 13425.0 87.044853 4885.0 94.029747 14324.0 96.045326 30587.0 98.060837 18335.0 98.700943 2795.0 99.044937 23955.0 108.045219 10246.0 112.040413 1151452.0 114.055931 182383.0 118.659981 2563.0 126.055977 407557.0 130.982834 3895.0 142.050858 208205.0 142.992798 2760.0 152.035889 5601.0 157.97673 2623.0 167.083023 10361.0 170.046097 37886.0 191.08342 3615.0 209.092957 63138.0 211.545013 3314.0 214.384903 3352.0 227.103729 72171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123216 PEPMASS=273.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N,N'-Diallyl-2,3-dihydroxysuccinamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCN=C(O)C(O)C(O)C(O)=NCC=C INCHI=InChI=1S/C10H16N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h3-4,7-8,13-14H,1-2,5-6H2,(H,11,15)(H,12,16) INCHIAUX=ZRKLEAHGBNDKHM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123216 SCANS=20781 51.109779 2211.0 57.034302 8246.0 59.01379 2284.0 66.74929 2428.0 72.008904 3312.0 79.385902 2474.0 84.045387 2809.0 85.029404 12684.0 92.387299 2935.0 112.040398 53011.0 114.056038 9612.0 126.056023 19497.0 136.223862 2559.0 142.05072 17144.0 168.824951 2216.0 170.046646 3208.0 185.036804 2332.0 209.094818 3624.0 227.103409 55949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123217 PEPMASS=424.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20ClN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=FPELEBCSGBUHKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123217 SCANS=20782 59.09594 2399.0 72.148376 2326.0 73.972977 2781.0 82.416908 3500.0 86.060898 26887.0 92.401939 2812.0 100.809517 2555.0 104.309349 2667.0 112.467957 3091.0 116.050957 3377.0 118.683952 3344.0 126.01162 40396.0 128.05043 114007.0 128.061264 3898.0 130.065872 35013.0 144.045181 63300.0 146.06134 19206.0 156.044952 42595.0 157.053391 48964.0 158.023819 3216.0 158.060989 55368.0 172.0401 39181.0 174.056046 16031.0 176.03688 2731.0 183.033813 2648.0 184.040207 201113.0 185.04808 11867.0 188.036438 2749.0 202.051346 11713.0 229.098724 20322.0 243.115295 4994.0 245.095123 3009.0 255.416718 2937.0 257.093384 131347.0 258.032257 2900.0 271.108673 81819.0 273.088165 18165.0 297.088257 52053.0 424.107513 444794.0 434.704102 2600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123218 PEPMASS=426.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20ClN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=FPELEBCSGBUHKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123218 SCANS=20783 58.06538 3381.0 58.07795 2378.0 70.029114 149536.0 70.065651 4126.0 86.059937 3602.0 88.770866 2682.0 92.385384 4340.0 100.075737 181995.0 104.29467 3257.0 105.05761 4377.0 114.054993 411162.0 118.665192 2760.0 128.049301 22286.0 129.069855 13775.0 130.064941 53422.0 133.052109 47116.0 144.044312 2870.0 144.080521 4336.0 146.06015 5988.0 154.06543 2893.0 156.044434 49783.0 156.081161 25954.0 157.052353 4774.0 158.059937 73418.0 161.047043 6335.0 171.091339 4901.0 182.083939 4773.0 183.091675 12446.0 184.039108 4198.0 186.054611 98347.0 195.090897 4399.0 197.107056 4733.0 199.085876 24593.0 215.117432 10164.0 227.117477 35803.0 243.112 25740.0 259.107483 454050.0 271.10733 377120.0 299.102173 959248.0 312.133209 17631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123219 PEPMASS=448.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20ClN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=FPELEBCSGBUHKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123219 SCANS=20784 82.405434 2639.0 86.274918 2813.0 89.989014 3066.0 104.295387 2521.0 107.939873 3631.0 110.796303 2865.0 114.054703 3060.0 118.66127 3506.0 197.058975 3616.0 259.10791 6668.0 271.108398 4104.0 278.307678 2703.0 299.102325 4269.0 335.099731 3280.0 363.050293 5333.0 448.102753 2320218.0 457.096283 2838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123220 PEPMASS=470.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20ClN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=FPELEBCSGBUHKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123220 SCANS=20785 61.4538 2312.0 61.988121 9345.0 68.841133 2444.0 82.406517 2520.0 86.10141 2260.0 89.399017 2461.0 92.65538 2232.0 95.119881 2432.0 99.127563 2264.0 109.176903 2611.0 112.278587 2299.0 114.087738 2662.0 128.050522 4864.0 155.175644 2760.0 156.319839 2787.0 158.061539 2675.0 184.040848 17753.0 196.312515 2367.0 226.529022 2174.0 257.09317 9950.0 340.594879 2712.0 395.983276 2819.0 424.108398 58039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123221 PEPMASS=470.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1 INCHI=InChI=1S/C26H23N3O3/c1-18-11-13-20(14-12-18)28-24(30)17-29-23-10-6-5-9-21(23)22(15-25(29)31)26(32)27-16-19-7-3-2-4-8-19/h2-15H,16-17H2,1H3,(H,27,32)(H,28,30) INCHIAUX=PURUASDDSNGIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123221 SCANS=20786 61.987999 3315.0 66.55912 2697.0 104.29628 2917.0 116.050598 6038.0 118.663918 2376.0 128.050552 19518.0 130.066193 19174.0 134.450241 2404.0 144.045334 316118.0 156.045395 4620.0 158.048309 11752.0 158.061417 34826.0 176.07251 3335.0 202.050522 3565.0 221.685104 2582.0 247.124268 13354.0 261.103424 4968.0 268.474457 2963.0 277.100067 4379.0 291.113495 29069.0 317.093323 3279.0 323.10321 21830.0 424.166718 248539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123222 PEPMASS=424.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1 INCHI=InChI=1S/C26H23N3O3/c1-18-11-13-20(14-12-18)28-24(30)17-29-23-10-6-5-9-21(23)22(15-25(29)31)26(32)27-16-19-7-3-2-4-8-19/h2-15H,16-17H2,1H3,(H,27,32)(H,28,30) INCHIAUX=PURUASDDSNGIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123222 SCANS=20787 55.850449 2700.0 56.646091 2866.0 91.717529 2706.0 92.05043 4012.0 92.377876 4628.0 102.034592 9945.0 104.049744 3309.0 106.066093 39011.0 115.055077 5003.0 116.050529 54212.0 118.029907 3693.0 128.050583 93394.0 130.066101 88877.0 132.045135 4929.0 136.215164 3062.0 142.03009 13225.0 142.066483 4857.0 143.061234 2922.0 144.04541 1850412.0 146.025436 20751.0 146.061462 29609.0 156.04512 19308.0 158.048157 29361.0 158.06105 142684.0 160.041229 6674.0 167.062103 3194.0 169.077103 6010.0 172.040176 18255.0 174.055466 3239.0 176.071304 15878.0 184.040009 37845.0 202.051178 11733.0 209.681046 4322.0 231.092377 11866.0 243.091431 3353.0 245.108215 4883.0 247.123978 182403.0 249.10379 4712.0 261.104248 22185.0 263.119019 14069.0 277.098267 35372.0 291.114105 349740.0 293.093292 4417.0 317.092712 36752.0 323.10376 204653.0 335.102722 3605.0 424.166656 453931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123223 PEPMASS=448.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1 INCHI=InChI=1S/C26H23N3O3/c1-18-11-13-20(14-12-18)28-24(30)17-29-23-10-6-5-9-21(23)22(15-25(29)31)26(32)27-16-19-7-3-2-4-8-19/h2-15H,16-17H2,1H3,(H,27,32)(H,28,30) INCHIAUX=PURUASDDSNGIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123223 SCANS=20788 66.67205 2978.0 66.73613 3274.0 77.292953 2233.0 83.228821 2632.0 91.054207 51900.0 95.793121 3445.0 118.642548 3596.0 136.283615 3009.0 208.596069 7059.0 221.620972 2687.0 224.435577 2829.0 319.104431 6080.0 430.151855 44789.0 448.162079 3699082.0 466.174255 3535.0 470.144165 6390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123224 PEPMASS=426.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1 INCHI=InChI=1S/C26H23N3O3/c1-18-11-13-20(14-12-18)28-24(30)17-29-23-10-6-5-9-21(23)22(15-25(29)31)26(32)27-16-19-7-3-2-4-8-19/h2-15H,16-17H2,1H3,(H,27,32)(H,28,30) INCHIAUX=PURUASDDSNGIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123224 SCANS=20789 65.038963 20047.0 68.812599 3270.0 74.695686 2978.0 82.028763 16258.0 91.054283 1362822.0 92.365173 2808.0 104.269493 2589.0 107.754501 2996.0 108.218147 2853.0 118.634193 4128.0 128.049286 13873.0 130.064468 3657.0 158.05954 2874.0 180.080566 61141.0 192.079956 3030.0 199.049927 3810.0 201.524994 3092.0 204.080566 19158.0 206.059601 6254.0 217.08844 40473.0 218.096054 203459.0 232.074738 17319.0 233.106613 39656.0 235.086273 4808.0 261.102081 23743.0 279.111664 11555.0 291.112396 94277.0 319.106903 833321.0 332.137909 14704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123225 PEPMASS=369.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="butyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)C1=C(C)N=C(O)NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C17H21ClN2O5/c1-4-5-6-25-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=MCMRXZPGLBSFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123225 SCANS=20790 52.8465 3050.0 53.00272 3957.0 57.070358 29169.0 60.04483 7384.0 61.039989 26047.0 67.018333 4372.0 68.013359 3357.0 84.044487 15350.0 91.054543 14824.0 94.028847 14128.0 96.008209 7081.0 102.046341 6045.0 103.054153 5713.0 104.290398 3537.0 105.033699 2894.0 113.038818 3327.0 115.054176 60370.0 116.061958 27253.0 117.069763 14022.0 119.049438 5147.0 122.999428 23604.0 126.99424 43976.0 130.041 5494.0 131.048843 12451.0 133.028656 6274.0 137.015793 43652.0 137.034576 79462.0 140.002365 4312.0 143.04863 28869.0 143.996887 4716.0 144.057251 40709.0 145.06485 55095.0 146.070908 2919.0 147.044098 3830.0 149.015167 64632.0 150.994568 59962.0 155.045074 108803.0 155.059616 4231.0 156.654587 3117.0 157.052948 3011.0 157.981262 3355.0 159.020813 19494.0 159.043854 37670.0 160.075378 4945.0 164.026306 19649.0 165.010239 57857.0 167.997391 31237.0 169.004852 14831.0 171.020905 5732.0 171.04454 5863.0 172.051376 6290.0 173.059464 10718.0 174.054092 21265.0 174.068329 91681.0 175.038925 5062.0 176.046997 7467.0 177.009964 149762.0 177.027512 5685.0 178.989288 151677.0 179.006882 6232.0 179.025681 23726.0 183.020767 58292.0 184.016357 3810.0 185.404465 3962.0 186.031845 57735.0 187.015564 24065.0 188.071045 5873.0 189.05806 4546.0 189.077744 51827.0 190.005875 5664.0 191.999619 39147.0 192.017563 36175.0 193.005035 56674.0 194.01239 32919.0 195.031723 3121.0 195.992615 35935.0 197.036209 3224.0 203.033936 11964.0 206.013138 19371.0 207.020615 30456.0 208.028336 5409.0 209.021133 22220.0 209.036865 42387.0 210.032013 11858.0 211.015503 556634.0 211.107468 102998.0 212.010864 5349.0 217.005371 5706.0 217.072754 3827.0 218.000092 7392.0 218.056732 21866.0 219.99205 251148.0 220.013779 14355.0 220.999924 83856.0 224.047211 302401.0 225.03038 4162.0 235.015396 1354914.0 237.018768 13672.0 238.002167 49515.0 245.99649 4402.0 252.01149 4974.0 252.041931 243668.0 253.025909 1285895.0 278.021118 6878.0 280.072266 3248.0 295.048157 28287.0 296.029602 4279.0 309.088379 128795.0 326.114868 121244.0 342.241943 3509.0 342.488312 3270.0 369.120697 254174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123226 PEPMASS=367.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="butyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)C1=C(C)N=C(O)NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C17H21ClN2O5/c1-4-5-6-25-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=MCMRXZPGLBSFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123226 SCANS=20791 65.997726 13645.0 68.858978 2279.0 82.029587 25563.0 108.00885 2339.0 109.040443 5016.0 116.050163 3045.0 118.683777 3093.0 120.507622 2665.0 136.240936 3516.0 144.044998 16975.0 153.031158 2943.0 157.016998 3221.0 161.011383 6282.0 166.991486 3545.0 170.985382 4369.0 172.039673 6225.0 179.985138 16148.0 188.035141 28360.0 190.050446 3942.0 192.021484 16140.0 193.983231 3069.0 194.000977 23885.0 195.98027 3906.0 196.987854 9251.0 207.007721 3655.0 208.017273 11075.0 209.023712 10161.0 209.092743 14291.0 213.030426 11291.0 224.047897 5101.0 234.11438 3761.0 235.003983 2638.0 236.013123 24003.0 250.999802 4433.0 252.006454 36758.0 262.108002 38345.0 277.001495 4905.0 278.009613 4282.0 282.979004 2635.0 292.074493 215004.0 294.053619 150312.0 308.069397 721609.0 309.077606 14553.0 324.100677 845296.0 366.983948 4770.0 367.106079 98335.0 372.520782 3068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123227 PEPMASS=737.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="butyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyri midine-5-carboxylate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)C1=C(C)N=C(O)NC1c1cc(Cl)c(O)c(OC)c1 INCHI=InChI=1S/C17H21ClN2O5/c1-4-5-6-25-16(22)13-9(2)19-17(23)20-14(13)10-7-11(18)15(21)12(8-10)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=MCMRXZPGLBSFTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123227 SCANS=20792 52.062199 3392.0 57.07029 14726.0 60.044842 3245.0 61.040051 7934.0 78.259422 3890.0 82.400124 3175.0 84.044693 45115.0 96.457863 3598.0 102.054703 5019.0 110.023529 8219.0 115.054131 22164.0 116.062241 4395.0 117.070137 5306.0 118.656517 4356.0 122.999527 4975.0 126.994217 19318.0 131.049393 4747.0 136.00618 5727.0 136.213501 4185.0 137.015137 15454.0 137.0345 68129.0 143.04863 4752.0 143.997055 6046.0 144.056717 13757.0 145.064911 21879.0 149.01532 21559.0 150.994507 15492.0 155.045074 155212.0 158.117722 72177.0 159.020508 20492.0 159.044327 6755.0 164.025574 4200.0 165.010025 25742.0 167.997971 6014.0 173.059189 5583.0 174.068085 50468.0 177.010071 86881.0 178.989151 73734.0 179.025833 5346.0 183.02066 16213.0 185.000397 4224.0 186.031403 110341.0 187.015457 25306.0 189.077835 30294.0 191.996979 7962.0 192.020599 24104.0 193.005005 25974.0 194.013412 17851.0 195.992371 5176.0 196.987961 6322.0 207.020828 20637.0 209.039017 28924.0 211.01564 316772.0 211.107483 105660.0 212.010834 128053.0 218.056992 14090.0 219.992432 75734.0 220.014633 7851.0 220.999786 66450.0 224.047256 193776.0 235.015472 893005.0 237.017715 5962.0 238.002853 32382.0 245.995743 5112.0 252.041992 113101.0 253.026047 402562.0 295.047302 26765.0 309.088165 156558.0 326.114105 38741.0 369.120941 835909.0 381.07077 4141.0 410.147552 28165.0 561.138977 4534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123228 PEPMASS=408.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1ccc(OC)c(Cl)c1 INCHI=InChI=1S/C17H18ClN5O3S/c1-4-12(15(24)21-9-5-6-11(26-3)10(18)7-9)27-17-22-13-14(23(17)2)19-8-20-16(13)25/h5-8,12H,4H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=FEHHMSNGWJVOJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123228 SCANS=20793 53.002911 4431.0 57.376839 2909.0 58.464149 3423.0 63.789421 3127.0 69.033737 18593.0 73.010887 28425.0 75.93631 3454.0 78.034088 5807.0 79.017906 3427.0 80.013252 13946.0 82.387192 3857.0 84.985687 8150.0 88.102737 3323.0 96.94426 3548.0 106.02858 56697.0 123.067574 14798.0 124.049843 4576.0 125.057487 4245.0 137.045731 55486.0 138.996033 5607.0 139.991379 24156.0 148.038696 5715.0 148.075439 67722.0 149.045944 15135.0 150.053726 12925.0 151.06102 71351.0 153.022781 5976.0 156.020828 763610.0 157.028519 4920.0 162.054672 54820.0 163.062546 136434.0 163.098755 67569.0 168.021286 5091.0 168.992371 8082.0 176.070419 92488.0 177.076447 4303.0 181.017593 766956.0 182.02536 1172570.0 183.033203 754260.0 184.015686 18791.0 189.076675 14465.0 190.085205 17896.0 191.09375 166967.0 194.036285 22657.0 195.033096 201261.0 198.06778 33720.0 222.04361 7448.0 223.064438 2607795.0 226.062683 6662.0 250.032684 3399.0 251.059204 3271971.0 259.703644 3186.0 354.324921 3583.0 390.077667 7147.0 399.948547 3410.0 408.088104 36108.0 408.147369 20201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123229 PEPMASS=406.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1ccc(OC)c(Cl)c1 INCHI=InChI=1S/C17H18ClN5O3S/c1-4-12(15(24)21-9-5-6-11(26-3)10(18)7-9)27-17-22-13-14(23(17)2)19-8-20-16(13)25/h5-8,12H,4H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=FEHHMSNGWJVOJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123229 SCANS=20794 57.975201 35437.0 65.998047 3399.0 68.291328 2460.0 79.029968 35192.0 92.024742 2823.0 92.384621 2766.0 98.990738 4199.0 104.296944 3714.0 106.041 16224.0 118.662048 3019.0 122.989616 2655.0 126.364349 2692.0 134.023483 26087.0 138.013168 65085.0 140.998459 37651.0 147.031097 23774.0 149.03421 28650.0 149.0466 258984.0 150.067245 3418.0 153.049469 4739.0 165.041901 4367.0 165.995743 3507.0 167.986176 14790.0 179.003204 204467.0 180.011047 838259.0 181.018814 481970.0 205.351181 3048.0 223.06572 67940.0 230.320999 2905.0 239.989243 5236.0 240.996399 11674.0 249.045792 17396.0 256.020569 117781.0 289.037476 34061.0 304.060303 59865.0 320.040131 3063.0 363.069244 3428.0 406.074615 160101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123230 PEPMASS=430.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1ccc(OC)c(Cl)c1 INCHI=InChI=1S/C17H18ClN5O3S/c1-4-12(15(24)21-9-5-6-11(26-3)10(18)7-9)27-17-22-13-14(23(17)2)19-8-20-16(13)25/h5-8,12H,4H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=FEHHMSNGWJVOJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123230 SCANS=20795 62.67234 2539.0 63.36908 2682.0 92.365433 3599.0 155.705292 2705.0 160.607971 2502.0 183.033142 3725.0 204.007538 128606.0 204.029755 4653.0 205.015167 155660.0 234.030106 5372.0 248.044434 11218.0 257.000427 5809.0 273.041412 4728.0 275.011688 3996.0 316.035553 3759.0 397.754181 3060.0 415.05127 3235.0 429.559174 19390.0 430.070374 2708233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123231 PEPMASS=813.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)butanamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(Sc1nc2c(O)ncnc2n1C)C(O)=Nc1ccc(OC)c(Cl)c1 INCHI=InChI=1S/C17H18ClN5O3S/c1-4-12(15(24)21-9-5-6-11(26-3)10(18)7-9)27-17-22-13-14(23(17)2)19-8-20-16(13)25/h5-8,12H,4H2,1-3H3,(H,21,24)(H,19,20,25) INCHIAUX=FEHHMSNGWJVOJR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123231 SCANS=20796 57.975109 4734.0 59.003559 3080.0 69.273727 3033.0 70.04184 3500.0 70.182281 3494.0 76.24324 3135.0 82.408577 3056.0 92.390747 4894.0 101.082764 3202.0 104.303123 4366.0 125.79007 3064.0 138.013214 6130.0 147.030212 3522.0 149.046432 36665.0 159.649841 3456.0 162.179703 3648.0 179.003403 25862.0 180.011108 132137.0 180.061111 4300.0 181.019257 73787.0 223.066391 12642.0 250.736954 3255.0 256.020538 15249.0 262.999786 3323.0 271.810059 3212.0 289.036133 6955.0 304.060364 5901.0 406.073853 116517.0 586.281433 3651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123232 PEPMASS=356.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=N)O)ccc3C2=O)cc1OC INCHI=InChI=1S/C19H17NO6/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H2,20,21)/b17-8- INCHIAUX=FYEVYTIYUXVOQT-IUXPMGMMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123232 SCANS=20797 58.02911 7784.0 68.997337 4837.0 81.033699 5624.0 81.069923 4452.0 91.054283 26004.0 94.040939 13560.0 103.053703 20633.0 105.033379 6680.0 107.012138 8160.0 107.049057 63648.0 108.020172 20147.0 109.028214 7345.0 109.064781 13498.0 118.041328 22190.0 119.012329 15233.0 119.04908 33334.0 120.056473 3900.0 121.028282 207975.0 121.064537 4628.0 122.035767 17217.0 123.043602 17950.0 124.051483 16518.0 131.048843 16653.0 133.028336 27017.0 134.035919 22708.0 135.043915 27000.0 136.015396 3522.0 137.023178 497704.0 137.059494 107469.0 141.069443 3772.0 145.02774 7138.0 146.035889 3863.0 147.043762 55417.0 148.05162 362242.0 149.02298 26843.0 149.058655 5953.0 150.03035 4991.0 151.038818 22242.0 152.010086 4394.0 152.061798 6169.0 153.069534 22555.0 154.025589 20157.0 157.064468 4551.0 161.05925 17248.0 162.030426 27100.0 163.038757 242394.0 163.074829 40128.0 165.069641 15660.0 167.033813 60324.0 167.084213 3960.0 169.063934 13603.0 171.079956 13590.0 175.038589 18914.0 176.046799 43549.0 181.064514 75870.0 182.071548 13952.0 183.080017 17196.0 185.058685 7997.0 189.054428 3327.0 194.044373 33686.0 194.072327 15792.0 195.079941 5589.0 196.089066 4103.0 197.059067 36839.0 198.06665 7836.0 199.03833 19445.0 199.07515 95409.0 200.046677 5475.0 209.05896 60447.0 210.067291 112319.0 211.074524 24700.0 212.083099 24670.0 213.054413 63087.0 214.062286 34977.0 221.056992 26136.0 223.039444 8360.0 224.046478 30301.0 225.054443 54586.0 226.061935 27329.0 227.07019 58432.0 227.105423 7865.0 228.076904 16022.0 229.085419 42658.0 236.047073 15066.0 237.054138 775909.0 238.061905 448038.0 239.070114 60604.0 240.04126 21213.0 240.076782 22163.0 241.048828 105999.0 242.056122 23566.0 243.101059 224842.0 244.036453 4236.0 249.056198 8571.0 251.033493 13438.0 251.069107 6132.0 251.126236 3715.0 252.041504 96989.0 252.069946 7242.0 253.04895 172594.0 254.05658 36631.0 255.064484 412852.0 256.072083 40235.0 265.04895 497045.0 266.056793 1171948.0 267.064484 334796.0 268.039795 6378.0 268.072021 31520.0 269.043488 233204.0 269.079865 81228.0 270.051025 32778.0 270.082123 30401.0 271.060303 6693.0 271.095154 18182.0 279.066071 4281.0 282.051147 8115.0 283.059509 771661.0 284.067139 466013.0 294.075012 149324.0 295.085022 30298.0 297.075623 4605.0 298.082916 160744.0 299.090698 1161191.0 310.070404 28319.0 311.091003 7360.0 312.086731 22827.0 322.069702 47301.0 323.077576 39166.0 324.085785 50923.0 326.065826 31352.0 340.081024 105741.0 341.087799 39568.0 356.112 4797488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123233 PEPMASS=400.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=N)O)ccc3C2=O)cc1OC INCHI=InChI=1S/C19H17NO6/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H2,20,21)/b17-8- INCHIAUX=FYEVYTIYUXVOQT-IUXPMGMMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123233 SCANS=20798 55.664051 2265.0 56.019791 2190.0 56.927811 2124.0 58.364601 2333.0 61.92297 2099.0 64.206673 2490.0 69.765419 1996.0 92.404556 2962.0 104.307716 2662.0 144.439987 2273.0 238.050705 11034.0 252.067245 3942.0 263.103638 2326.0 266.045685 61894.0 267.031555 9071.0 280.062897 4772.0 281.070374 40103.0 282.053345 2895.0 289.508362 2223.0 296.093231 13193.0 297.078369 4477.0 341.075714 2509.0 354.098328 57723.0 354.145721 2983.0 407.43454 2491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123234 PEPMASS=354.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{2-[(3,4-dimethoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OCC(=N)O)ccc3C2=O)cc1OC INCHI=InChI=1S/C19H17NO6/c1-23-14-6-3-11(7-16(14)24-2)8-17-19(22)13-5-4-12(9-15(13)26-17)25-10-18(20)21/h3-9H,10H2,1-2H3,(H2,20,21)/b17-8- INCHIAUX=FYEVYTIYUXVOQT-IUXPMGMMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123234 SCANS=20799 63.034359 2641.0 63.223351 2796.0 64.204277 2714.0 70.551804 2525.0 92.402946 2635.0 104.316109 2855.0 117.266243 2000.0 190.976089 2672.0 210.522797 4113.0 224.072708 2646.0 238.050858 60081.0 239.035828 2512.0 252.065674 22350.0 266.045776 225389.0 267.030548 19672.0 280.061584 20660.0 281.036713 5186.0 281.069366 112874.0 282.05307 12364.0 293.032715 17151.0 296.092407 79717.0 297.07608 15172.0 302.886719 2478.0 308.053711 3445.0 354.098114 220152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123235 PEPMASS=313.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C#N)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-7-5-4-6-11(13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=IAVZPCZYHOTTRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123235 SCANS=20800 53.03912 5355.0 61.978668 3017.0 65.039032 28000.0 73.96727 2683.0 79.054398 19347.0 81.033577 11911.0 81.070122 17295.0 84.959839 4476.0 86.507973 2858.0 90.033897 33408.0 91.054314 57437.0 92.049477 15286.0 93.033562 28440.0 94.041229 4203.0 95.04911 13347.0 96.056923 14046.0 104.306122 3570.0 105.033463 37833.0 107.049393 10607.0 108.056557 3308.0 109.028343 4855.0 109.065002 44799.0 111.044128 33614.0 117.044609 128329.0 118.065376 2749.0 119.036667 12643.0 120.04422 24562.0 122.036072 10998.0 123.043983 29815.0 124.051682 42094.0 125.059387 12118.0 126.067688 6856.0 135.044159 5406.0 135.055023 21820.0 137.046906 23563.0 137.059586 19648.0 138.067413 181907.0 139.038803 208350.0 139.075089 43059.0 145.039474 411700.0 149.02301 17258.0 151.03833 5345.0 152.04689 36118.0 153.055389 3490.0 154.062286 1175536.0 156.040298 4659.0 158.071289 3465.0 163.050262 6735.0 167.033722 5312.0 169.085709 672127.0 179.033829 3634.0 181.049347 3849.0 185.070541 16907.0 192.910004 3401.0 195.065002 162944.0 196.069855 4035.0 196.548172 3060.0 197.070755 18787.0 198.07872 3632.0 199.085434 4266.0 209.071213 12173.0 210.07843 15652.0 213.064987 44368.0 221.070465 29832.0 222.077606 4423.0 223.086304 287800.0 224.071609 4779.0 224.093964 62779.0 225.064377 11301.0 226.073135 6292.0 237.064713 21458.0 239.044678 6661.0 239.080841 22003.0 243.342545 3264.0 251.081238 72833.0 252.088959 46604.0 253.06012 11815.0 254.067734 39494.0 255.076035 51113.0 265.059937 12458.0 266.907654 3510.0 267.075928 170439.0 269.055054 29191.0 269.091675 58602.0 279.075836 78675.0 280.083344 3858.0 281.054718 30752.0 281.087921 5597.0 282.061066 3360.0 283.070709 260263.0 284.078064 3995.0 297.086365 125665.0 313.117493 1154209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123236 PEPMASS=335.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C#N)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-7-5-4-6-11(13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=IAVZPCZYHOTTRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123236 SCANS=20801 53.69099 2162.0 65.076736 2192.0 65.989326 2033.0 66.758873 2665.0 128.777298 2068.0 136.241959 2922.0 148.31958 2347.0 158.013031 2568.0 212.101669 2518.0 247.16568 2661.0 335.098907 191256.0 335.17807 41251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123237 PEPMASS=311.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-cyanophenyl)(3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2ccccc2C#N)cc(OC)c1OC INCHI=InChI=1S/C17H16N2O4/c1-21-14-8-12(9-15(22-2)16(14)23-3)17(20)19-13-7-5-4-6-11(13)10-18/h4-9H,1-3H3,(H,19,20) INCHIAUX=IAVZPCZYHOTTRJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123237 SCANS=20802 51.04594 2218.0 65.039337 3102.0 69.581306 2224.0 79.018791 2398.0 81.03447 16707.0 82.438698 2809.0 102.035004 13625.0 109.029198 17024.0 117.046097 12375.0 118.966454 15173.0 120.009521 11667.0 135.032333 40721.0 136.277466 2847.0 137.024246 94055.0 137.035568 4149.0 143.025757 3656.0 146.947693 5553.0 146.960983 152264.0 153.019379 4130.0 155.034851 5740.0 165.046051 3306.0 174.955902 164674.0 193.041321 11018.0 194.047775 20141.0 207.057175 5956.0 209.035263 2880.0 211.611832 2580.0 211.63237 2721.0 222.044312 22655.0 226.03775 19956.0 237.031647 10422.0 242.943558 23066.0 249.067474 3913.0 250.03801 4107.0 251.046371 4381.0 251.432251 2964.0 252.054825 3785.0 253.063385 8342.0 263.045959 17306.0 265.026337 3550.0 265.061462 10870.0 266.033051 27740.0 267.078522 23286.0 279.041626 3589.0 280.049591 18683.0 281.056671 537782.0 295.072479 50521.0 296.07962 73674.0 298.817932 2545.0 311.103485 579603.0 317.154205 3876.0 486.507324 2478.0 511.191467 2719.0 554.694458 2477.0 601.023376 2685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123238 PEPMASS=436.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-22(28)26(20-11-6-5-9-17(18)20)14-21(27)25-19-10-7-8-15(2)16(19)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=OTRACFKSPBFKRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123238 SCANS=20803 65.871002 2320.0 82.39817 3911.0 83.524933 2195.0 91.819717 2690.0 92.378517 2744.0 116.050484 12343.0 116.928833 2976.0 118.651459 2868.0 119.620529 2666.0 120.081917 5837.0 128.050613 60094.0 130.066101 57791.0 136.209442 2805.0 144.045364 47859.0 156.069321 5001.0 157.076355 4275.0 158.048416 29618.0 158.0616 43985.0 160.04039 12045.0 172.040985 8875.0 176.072128 11169.0 184.041016 9302.0 187.990509 2535.0 197.108231 4998.0 199.124008 29755.0 201.103271 10298.0 213.103012 34155.0 229.097824 25330.0 245.092896 11150.0 275.106354 8338.0 275.142334 2498.0 305.128632 26690.0 312.939209 2659.0 390.182312 289024.0 392.79837 3004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123239 PEPMASS=390.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-22(28)26(20-11-6-5-9-17(18)20)14-21(27)25-19-10-7-8-15(2)16(19)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=OTRACFKSPBFKRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123239 SCANS=20804 53.925671 2982.0 59.013519 14203.0 74.902893 2783.0 80.050537 3259.0 82.396637 3265.0 86.061157 3400.0 92.050247 16331.0 100.076843 17241.0 103.28157 3124.0 104.282333 3274.0 115.055313 31375.0 116.05056 122400.0 120.081917 67139.0 128.050568 571515.0 130.066193 505511.0 131.0383 3075.0 132.04541 26664.0 134.06955 3424.0 142.030334 3349.0 142.066223 27851.0 143.061539 7226.0 144.04538 477414.0 144.08139 19765.0 146.061005 34789.0 150.441833 3225.0 156.046066 23595.0 156.069199 39725.0 157.053253 6393.0 157.076416 40192.0 158.048203 173661.0 158.061203 364133.0 160.040329 206242.0 160.055603 5352.0 160.07666 18558.0 169.076935 11836.0 172.040298 117555.0 174.056198 43936.0 176.071564 107103.0 182.048386 14639.0 183.05571 3119.0 183.092804 14400.0 184.040131 78426.0 195.093109 14566.0 197.108368 63073.0 197.884384 2977.0 199.124008 261162.0 201.103302 169699.0 201.124588 6009.0 202.050873 41305.0 209.312347 8090.0 213.103165 189589.0 214.085632 3824.0 215.118347 37609.0 225.103455 4895.0 227.082245 5816.0 228.09053 3042.0 229.097946 223939.0 231.113556 7334.0 243.113571 128741.0 245.093033 171651.0 269.093201 53058.0 275.103821 171468.0 286.419373 3202.0 287.104584 5610.0 303.216156 3938.0 303.25116 3279.0 305.129425 405203.0 337.118622 28094.0 349.1203 12160.0 360.503571 3322.0 390.182312 568188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123240 PEPMASS=414.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-22(28)26(20-11-6-5-9-17(18)20)14-21(27)25-19-10-7-8-15(2)16(19)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=OTRACFKSPBFKRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123240 SCANS=20805 65.593399 2181.0 83.640388 2412.0 90.556717 2415.0 101.723 2478.0 104.285149 2794.0 105.477928 2530.0 105.48587 2532.0 119.380127 2550.0 119.70607 2404.0 130.063278 2755.0 156.917068 2931.0 199.086411 3860.0 210.472168 3773.0 396.165222 10456.0 414.177887 1369583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123241 PEPMASS=392.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C)c2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-12-24-23(29)18-13-22(28)26(20-11-6-5-9-17(18)20)14-21(27)25-19-10-7-8-15(2)16(19)3/h5-11,13H,4,12,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=OTRACFKSPBFKRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123241 SCANS=20806 56.437931 2513.0 70.065376 6284.0 86.059998 14860.0 88.29071 2834.0 91.744148 2636.0 92.366882 2895.0 93.398804 2439.0 100.426987 2528.0 104.276039 3571.0 118.064713 3165.0 128.049194 67166.0 130.064926 218465.0 133.051788 16518.0 144.044327 24012.0 145.074646 3059.0 146.059814 116513.0 149.02269 2705.0 156.043732 13864.0 157.075989 12181.0 158.045227 5687.0 158.059799 128376.0 171.056076 2733.0 171.823639 2646.0 173.070175 16802.0 186.054825 13229.0 199.050125 3201.0 201.065277 16590.0 210.867554 3788.0 215.117676 14241.0 231.112335 223293.0 243.112259 174305.0 271.106995 540214.0 284.138641 11366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123242 PEPMASS=470.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{[1,4a-dimethyl-7-(methylethyl)(1,2,3,4,9,10,10a,4a-octahydrophenanthryl)]meth yl}[(4-methoxy-3-methylphenyl)sulfonyl]amine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cc1C INCHI=InChI=1S/C28H39NO3S/c1-19(2)21-8-11-24-22(17-21)9-13-26-27(4,14-7-15-28(24,26)5)18-29-33(30,31)23-10-12-25(32-6)20(3)16-23/h8,10-12,16-17,19,26,29H,7,9,13-15,18H2,1-6H3 INCHIAUX=IOFATHVLOIXNOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123242 SCANS=20807 51.969101 2970.0 53.002621 3394.0 53.03915 13294.0 55.054779 50450.0 57.070412 26585.0 62.982368 4375.0 65.038986 18052.0 67.054642 13510.0 69.070297 24592.0 81.069977 7186.0 82.041298 3396.0 83.085869 46920.0 90.976837 5301.0 91.05439 148948.0 93.069847 5264.0 94.148857 2854.0 95.049347 4053.0 95.085503 14414.0 97.100906 22803.0 102.866203 2775.0 105.069923 4152.0 106.041512 6043.0 109.064987 6157.0 109.101227 4914.0 111.116577 6033.0 115.054642 11227.0 117.069801 149374.0 123.116562 12142.0 128.061996 20383.0 129.069916 83054.0 129.987488 5961.0 131.085571 990499.0 133.101151 18142.0 137.059601 39893.0 139.075211 26553.0 142.078522 4205.0 143.085556 120586.0 145.101318 94984.0 149.057816 4778.0 149.070679 41864.0 155.085114 3996.0 157.101471 30601.0 159.116837 165288.0 159.131866 6427.0 169.101028 5471.0 171.116974 53961.0 173.132477 1518599.0 185.026581 77081.0 185.132492 125790.0 187.147934 87598.0 199.148727 30656.0 213.163696 31260.0 214.053223 6728.0 227.17926 12715.0 251.609406 3786.0 265.961243 7279.0 267.731628 3017.0 269.225769 86011.0 284.237671 12425.0 350.251038 3396.0 384.024689 2897.0 426.186798 2894.0 470.270905 51174.0 496.234528 3100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123243 PEPMASS=492.254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{[1,4a-dimethyl-7-(methylethyl)(1,2,3,4,9,10,10a,4a-octahydrophenanthryl)]meth yl}[(4-methoxy-3-methylphenyl)sulfonyl]amine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cc1C INCHI=InChI=1S/C28H39NO3S/c1-19(2)21-8-11-24-22(17-21)9-13-26-27(4,14-7-15-28(24,26)5)18-29-33(30,31)23-10-12-25(32-6)20(3)16-23/h8,10-12,16-17,19,26,29H,7,9,13-15,18H2,1-6H3 INCHIAUX=IOFATHVLOIXNOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123243 SCANS=20808 104.274643 5505.0 111.213074 3107.0 118.639397 3103.0 119.115082 3470.0 123.177979 3087.0 136.348984 3374.0 262.476868 3666.0 308.286255 3299.0 415.368073 3252.0 477.231262 14610.0 487.291321 3391.0 492.253937 6090903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123245 PEPMASS=396.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OHRIBSRUGFSETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123245 SCANS=20809 59.013351 21115.0 74.11087 2737.0 80.050667 5137.0 80.253128 3081.0 86.060806 6462.0 90.034752 26721.0 90.610786 2858.0 92.050453 19858.0 92.393707 3166.0 100.076553 24508.0 104.305832 3659.0 115.055428 16589.0 116.050491 152178.0 116.231323 3322.0 118.677628 3439.0 124.632843 2906.0 126.011551 165063.0 128.050552 744399.0 130.066162 673355.0 130.077728 6804.0 131.037567 6203.0 132.045547 18718.0 142.029831 5979.0 142.06604 37471.0 143.061478 18955.0 143.274658 3470.0 144.045517 439436.0 144.08197 17533.0 146.024933 5964.0 146.0616 29728.0 156.045746 86069.0 156.069092 45454.0 157.053375 17202.0 157.077194 54717.0 158.048233 242737.0 158.06131 493316.0 160.040451 149585.0 160.076248 6582.0 161.047989 5036.0 167.061615 6049.0 169.076935 7335.0 172.040512 143020.0 174.056107 60876.0 176.071716 123971.0 182.048691 21284.0 183.055603 7191.0 183.092941 24995.0 184.040375 151424.0 188.035934 3998.0 195.093246 16570.0 197.108185 76157.0 199.12413 273265.0 201.103394 134066.0 202.050934 116157.0 213.103363 219351.0 214.087891 4223.0 215.118881 37477.0 222.741119 3233.0 225.103333 5469.0 228.031143 17564.0 228.089966 4852.0 229.098145 289918.0 231.114273 18695.0 243.113571 137744.0 245.092941 145802.0 252.064423 3607.0 269.093231 141595.0 275.103943 144087.0 287.105042 6001.0 311.059235 367589.0 355.049713 4552.0 396.111816 1276707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123246 PEPMASS=398.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OHRIBSRUGFSETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123246 SCANS=20810 53.002819 2368.0 53.0434 2483.0 66.967407 2909.0 72.081123 3524.0 82.40036 3376.0 85.884117 2735.0 86.060257 31451.0 86.116859 2289.0 89.597366 2563.0 96.746536 2834.0 98.388496 2651.0 104.285141 4147.0 105.518623 2480.0 118.655411 2901.0 128.049423 125351.0 130.065155 424563.0 133.052155 24796.0 144.044495 41012.0 146.060028 192210.0 155.059326 3610.0 156.043945 20708.0 157.051544 3534.0 157.076111 23399.0 158.06012 197377.0 171.054321 4160.0 173.071365 31733.0 174.054504 5970.0 183.054688 5412.0 185.399826 3421.0 186.05426 23661.0 187.122818 5657.0 199.050446 10898.0 201.066147 32861.0 213.101959 3623.0 215.118073 24368.0 231.112701 378204.0 235.015106 3935.0 243.112701 269321.0 260.943573 2600.0 263.010803 32148.0 264.018433 5657.0 270.814148 2670.0 271.107574 993947.0 284.139526 18244.0 365.99292 22094.0 398.020569 10841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123247 PEPMASS=442.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OHRIBSRUGFSETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123247 SCANS=20811 51.987251 2182.0 57.97522 18811.0 69.119858 2346.0 106.458778 2371.0 116.050652 3127.0 126.011597 10282.0 128.050461 40418.0 130.065796 30821.0 144.045563 15759.0 145.997086 2674.0 147.032394 5689.0 156.044861 3243.0 157.013306 2604.0 157.077515 2795.0 158.048096 15948.0 158.061172 23734.0 160.040802 4622.0 172.039612 2936.0 176.07164 10977.0 184.040039 13343.0 192.574387 2678.0 197.108459 2818.0 198.06752 14456.0 199.12352 19224.0 202.051514 4608.0 213.103348 14352.0 223.062134 18420.0 229.098083 12069.0 229.66246 2637.0 255.034698 12371.0 256.041229 37259.0 265.069702 6164.0 269.050415 3880.0 269.091187 3279.0 279.031555 97614.0 293.049438 4051.0 297.042969 5653.0 311.05899 4879.0 319.027924 3121.0 396.111572 157444.0 427.067963 3460.0 442.095001 104064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123248 PEPMASS=420.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)15-12-20(27)25(18-10-6-3-7-14(15)18)13-19(26)24-17-9-5-4-8-16(17)22/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OHRIBSRUGFSETQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123248 SCANS=20812 55.163551 3441.0 74.023697 2647.0 82.406601 3156.0 84.486893 3108.0 92.386436 3519.0 104.294037 3567.0 130.064941 13757.0 167.885101 3032.0 176.137405 3924.0 210.996765 5484.0 231.114639 3835.0 243.112823 7222.0 261.488953 3689.0 261.883759 3031.0 271.107574 15583.0 298.086548 3564.0 307.103699 20855.0 334.048431 3458.0 380.118683 3133.0 402.097778 37663.0 420.108185 4766006.0 422.340088 2994.0 438.120819 4688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123249 PEPMASS=234.149 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cephaeline CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21 INCHI=InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 INCHIAUX=DTGZHCFJNDAHEN-OZEXIGSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123249 SCANS=20813 52.710899 9642.0 55.054668 86705.0 56.0499 1206907.0 57.422421 9881.0 60.687382 9479.0 66.04689 16425.0 67.05452 66782.0 68.049767 136678.0 69.070152 18568.0 70.065483 23194.0 72.081223 13822.0 79.054382 353412.0 79.05925 16344.0 80.049599 46722.0 81.057854 15514.0 81.069977 45169.0 82.065353 118133.0 83.085732 145532.0 84.08091 350046.0 91.05423 372313.0 93.069748 149916.0 94.041313 12401.0 94.065208 41248.0 95.04924 52282.0 95.073257 11424.0 96.080902 15862.0 98.096207 17069.0 103.053833 294078.0 103.562157 20955.0 104.062134 45550.0 104.286507 13218.0 105.069748 838340.0 106.072823 17755.0 107.049004 155193.0 107.085182 18232.0 108.057266 10254.0 108.080681 165120.0 109.064629 41353.0 110.096298 1862560.0 111.099709 62252.0 112.111847 21760.0 115.053841 109467.0 116.061867 243792.0 117.06971 558771.0 118.041077 118903.0 118.073181 13349.0 119.049103 196478.0 119.085457 61635.0 120.05703 109433.0 120.080688 38989.0 121.064682 228235.0 121.087982 9429.0 122.072327 63928.0 122.096527 44747.0 123.08036 21670.0 124.111847 113619.0 128.06221 64448.0 129.069916 125161.0 130.077606 56828.0 131.048889 287147.0 131.085327 95630.0 132.056946 40678.0 133.06456 652576.0 134.072464 432527.0 134.842422 11026.0 135.043793 312992.0 135.080307 310661.0 136.051422 45256.0 136.083435 9309.0 136.112015 64221.0 137.059402 140577.0 137.096237 12130.0 138.067291 11774.0 141.069382 67108.0 142.077759 59670.0 143.049362 18301.0 143.085648 121496.0 144.056717 324996.0 145.064575 302061.0 145.100494 22787.0 146.05986 41193.0 146.072144 56564.0 147.043777 36863.0 147.080002 16249.0 148.051941 20794.0 148.075577 62037.0 148.087479 10793.0 149.059387 172378.0 150.067307 2433568.0 151.075134 848196.0 152.07933 22795.0 155.085266 58875.0 157.064529 100408.0 157.100861 21094.0 158.072678 21603.0 159.067291 17170.0 159.080292 99241.0 160.051437 19872.0 160.075424 33210.0 160.088074 78464.0 161.059402 769264.0 161.095139 15393.0 162.067261 402992.0 163.074921 235742.0 164.083099 93315.0 165.09079 6006337.0 166.093979 301755.0 167.085037 10908.0 169.063934 86210.0 169.100906 12469.0 170.072479 56490.0 171.080521 121309.0 171.116577 48766.0 172.087997 20232.0 173.059479 46741.0 173.096954 18589.0 174.06871 13438.0 174.090591 15366.0 175.075241 132768.0 176.083267 913124.0 177.075836 31380.0 177.09198 198565.0 178.084503 97195.0 179.106506 44557.0 180.101456 211466.0 180.117462 13617.0 183.08049 64378.0 183.11615 12733.0 185.095612 22705.0 187.074615 138665.0 188.083282 99290.0 188.105057 18304.0 189.077744 89347.0 189.091934 59394.0 189.109146 15005.0 190.084656 225176.0 191.0923 61858.0 191.109299 122757.0 192.101364 1401910.0 193.104202 72404.0 195.624527 273598.0 196.127411 34429.0 197.096161 10625.0 199.111282 73850.0 200.082382 13954.0 201.090805 45689.0 202.12114 13966.0 203.090057 19873.0 203.106613 56381.0 204.101486 63966.0 205.109146 222592.0 205.129105 14324.0 206.116821 52457.0 209.62204 1222491.0 210.123947 187094.0 210.629883 56911.0 212.627029 15139.0 213.128891 11454.0 214.122559 39978.0 215.107834 18977.0 216.116074 16844.0 218.122452 343487.0 218.624985 49600.0 220.132965 105705.0 225.127762 14017.0 225.635101 8620442.0 226.136749 1342990.0 228.100891 77608.0 229.122421 11925.0 230.116257 164263.0 231.120438 12340.0 231.136963 53382.0 232.133148 52268.0 234.148315 1311830.0 234.65007 191206.0 240.137207 17293.0 240.174667 17793.0 242.117126 122767.0 242.154587 13605.0 244.132172 119225.0 246.148224 943260.0 247.152069 90570.0 254.153214 217192.0 256.132446 92478.0 256.161469 10237.0 258.147888 114552.0 259.153442 17028.0 260.163483 45604.0 268.168274 11676.0 270.147705 165944.0 271.155182 40684.0 272.163513 150686.0 274.17926 482282.0 275.184479 46116.0 284.163574 35666.0 286.179291 589990.0 287.184631 35480.0 288.195862 48748.0 300.195282 12883.0 303.21048 10218.0 317.222229 17727.0 342.697296 10284.0 397.77002 10930.0 418.239777 9608.0 421.22467 21334.0 422.231628 119037.0 423.236359 18950.0 436.246582 64446.0 438.262604 1002562.0 439.265381 160287.0 450.266937 30174.0 488.43277 11662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123250 PEPMASS=467.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cephaeline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21 INCHI=InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1 INCHIAUX=DTGZHCFJNDAHEN-OZEXIGSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123250 SCANS=20814 50.161449 2209.0 54.055229 2349.0 55.054588 11523.0 66.744553 3072.0 72.680023 2373.0 73.957153 3149.0 82.070763 2328.0 82.399918 3148.0 100.815773 2355.0 103.05439 3811.0 105.069267 3189.0 120.080307 2982.0 131.049225 14018.0 133.065125 2981.0 135.080536 10412.0 136.210953 2644.0 137.059708 3004.0 150.067078 5040.0 150.744339 2539.0 151.075073 38468.0 160.088272 6423.0 163.075378 21000.0 165.090622 41630.0 165.241486 2662.0 176.069199 4292.0 176.084244 4479.0 176.288422 3066.0 177.091934 3924.0 179.107101 2909.0 180.101929 12981.0 189.091019 6017.0 190.085327 22651.0 191.106979 5941.0 192.101379 36173.0 203.10704 2784.0 204.100998 2710.0 205.108978 23476.0 206.11731 11265.0 216.099945 2498.0 217.088806 2601.0 217.11351 2473.0 218.118484 4367.0 230.117294 26676.0 231.125549 10892.0 242.117142 9528.0 244.133179 14695.0 246.1194 4142.0 246.14827 129381.0 256.133392 5697.0 258.146973 9257.0 270.148468 10119.0 272.163239 19169.0 274.180084 38015.0 284.512878 2787.0 286.178955 4801.0 422.23172 14127.0 450.263855 5370.0 467.289459 479071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123251 PEPMASS=351.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(4-ethylphenyl)indol-3-ylmethyl]indole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C25H22N2/c1-2-17-11-13-18(14-12-17)25(21-15-26-23-9-5-3-7-19(21)23)22-16-27-24-10-6-4-8-20(22)24/h3-16,25-27H,2H2,1H3 INCHIAUX=HJWBXYHQLYFQQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123251 SCANS=20815 63.023411 7591.0 65.038834 65400.0 78.046471 16278.0 79.054459 247497.0 82.394577 9190.0 91.054291 4064532.0 93.069931 153068.0 102.046867 11893.0 103.054024 233956.0 104.061974 329982.0 106.065033 410472.0 115.054176 150052.0 117.06971 1453209.0 118.064957 303032.0 118.747581 9511.0 119.085381 16637477.0 119.424362 8715.0 128.048706 14307.0 130.064896 1001416.0 141.069626 49189.0 165.069427 35697.0 178.077454 326942.0 179.085129 477058.0 192.093887 11688.0 193.087051 19071.0 202.077011 67338.0 203.086166 21096.0 204.080444 2807749.0 205.088211 3724353.0 206.095642 281517.0 207.116226 22063.0 208.098526 9209.0 215.085815 20980.0 216.093613 12527.0 217.086487 205359.0 218.09584 644731.0 219.103882 2414010.0 228.080734 73519.0 229.088196 294836.0 230.09584 346328.0 231.091217 224928.0 231.115662 16408.0 232.098618 1231151.0 233.106705 161297.0 234.127213 9113446.0 241.099594 17439.0 242.096146 65482.0 243.104233 848508.0 244.093704 80439.0 245.106567 702790.0 246.10907 20159.0 256.111725 15423.0 257.118988 14940.0 258.127106 1365075.0 259.134399 39149.0 294.12146 13859.0 295.125793 37758.0 304.110809 51930.0 305.118042 57536.0 306.115448 146686.0 307.122375 137818.0 318.122955 12089.0 319.126129 124849.0 320.127258 55023.0 321.135284 336595.0 322.144531 315535.0 323.157379 11492.0 334.150787 139817.0 335.151794 111676.0 336.156464 235822.0 349.162811 42974.0 350.171906 45319.0 351.183807 7114262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123252 PEPMASS=395.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[(4-ethylphenyl)indol-3-ylmethyl]indole CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C25H22N2/c1-2-17-11-13-18(14-12-17)25(21-15-26-23-9-5-3-7-19(21)23)22-16-27-24-10-6-4-8-20(22)24/h3-16,25-27H,2H2,1H3 INCHIAUX=HJWBXYHQLYFQQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123252 SCANS=20816 50.937408 2266.0 52.59354 2354.0 54.198029 2377.0 62.360241 2356.0 66.502403 2110.0 72.292381 2179.0 82.412132 3497.0 88.491623 2202.0 92.395309 3221.0 102.948334 4077.0 116.050537 4355.0 130.992508 3788.0 133.015991 3453.0 136.235046 2584.0 146.938492 4926.0 180.98822 3357.0 190.928268 11809.0 223.591141 2611.0 272.017639 2536.0 328.98114 3217.0 330.979431 17433.0 349.164642 3583.0 349.241608 2671.0 394.977966 15867.0 395.139557 31310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123253 PEPMASS=369.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(2,4-dinitrophenyl)amino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N4O6/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27/h1-6,8-9,15,18-19H,7H2,(H,22,23) INCHIAUX=LAPUOPKWYOOCKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123253 SCANS=20817 55.955292 2705.0 63.670219 2239.0 65.01432 2459.0 65.998077 8426.0 73.955017 2867.0 77.014381 3808.0 91.03006 3120.0 92.014359 3015.0 94.829773 2493.0 102.022552 4561.0 104.03801 15768.0 105.022209 5108.0 108.021469 5632.0 108.990257 4494.0 115.030113 60095.0 116.050522 54553.0 119.025078 57442.0 122.025223 6329.0 130.065536 2692.0 130.092743 2516.0 132.03273 68592.0 134.024689 10814.0 136.932358 5901.0 138.019623 36687.0 141.045441 4034.0 144.020065 4810.0 144.04541 67279.0 145.040619 15609.0 146.961624 3640.0 147.019958 99855.0 148.027664 68069.0 151.038467 3268.0 152.022705 5999.0 153.030411 10626.0 154.053543 15155.0 160.027969 4852.0 162.030777 140360.0 163.014755 2881.0 164.927048 9880.0 165.030167 35913.0 168.017563 33523.0 175.0383 4104.0 177.017838 84998.0 178.025696 110595.0 179.046387 4619.0 190.026077 20555.0 192.988678 4859.0 204.069595 3050.0 207.02861 12832.0 216.988953 12051.0 218.072342 28088.0 220.648712 3484.0 230.069275 3511.0 231.079773 17852.0 232.06369 4354.0 235.146255 2927.0 246.068588 2684.0 247.074356 4100.0 254.986588 4061.0 258.066803 60599.0 259.074799 110441.0 260.05423 3116.0 260.080963 21406.0 262.062164 5679.0 279.087494 30322.0 282.980774 10349.0 288.064056 3617.0 289.073059 552642.0 290.080597 135934.0 304.983093 5107.0 328.982941 3629.0 338.703186 2731.0 348.974304 4887.0 368.977966 43242.0 369.229034 4005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123254 PEPMASS=739.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(2,4-dinitrophenyl)amino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N4O6/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27/h1-6,8-9,15,18-19H,7H2,(H,22,23) INCHIAUX=LAPUOPKWYOOCKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123254 SCANS=20818 65.014099 15631.0 65.998047 18158.0 77.014183 8310.0 79.835701 3531.0 81.269371 3736.0 82.401131 5242.0 91.029953 5796.0 92.013931 5539.0 92.381729 3866.0 102.022057 6219.0 104.037933 37129.0 105.021729 15472.0 107.024803 4716.0 108.021172 22532.0 115.03009 86685.0 116.050537 133942.0 119.016151 5804.0 119.02507 102448.0 120.008583 7123.0 122.024559 20103.0 131.024902 4827.0 132.032837 166384.0 132.044022 10432.0 134.024887 7228.0 135.019714 7240.0 136.212601 3982.0 138.019501 92245.0 141.045929 15192.0 141.799149 4041.0 144.020172 19462.0 144.045288 188271.0 145.040588 31907.0 147.019836 252658.0 148.02771 150605.0 149.036057 6680.0 151.038803 5412.0 152.022568 30827.0 153.030914 29873.0 153.042633 3507.0 154.053116 34645.0 157.976822 5051.0 160.014465 6836.0 160.027451 18765.0 162.030731 430251.0 165.030411 78547.0 166.02475 15471.0 168.017426 92509.0 168.04184 6817.0 174.055817 32846.0 175.038223 14941.0 177.017654 209557.0 178.025589 419787.0 179.045425 8414.0 190.025681 80171.0 205.886719 3849.0 207.028717 39132.0 208.051758 18008.0 218.072067 59877.0 230.072052 6735.0 231.079834 34728.0 232.064041 17117.0 232.08812 4257.0 233.072922 5599.0 242.073349 6274.0 247.07431 12315.0 258.0672 125696.0 259.074799 190960.0 260.082764 67099.0 262.062469 19583.0 263.057251 4435.0 275.072235 5394.0 278.092682 5548.0 279.088837 135605.0 289.07309 1489042.0 290.080811 354827.0 294.08783 6973.0 295.095276 4447.0 307.084106 41917.0 321.064758 5323.0 369.084534 53662.0 486.786407 4176.0 760.166809 4256.0 763.687378 4757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123255 PEPMASS=371.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(2,4-dinitrophenyl)amino]-3-indol-3-ylpropanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] INCHI=InChI=1S/C17H14N4O6/c22-17(23)15(7-10-9-18-13-4-2-1-3-12(10)13)19-14-6-5-11(20(24)25)8-16(14)21(26)27/h1-6,8-9,15,18-19H,7H2,(H,22,23) INCHIAUX=LAPUOPKWYOOCKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123255 SCANS=20819 51.66597 2255.0 59.826111 2277.0 60.335709 2370.0 66.482269 2564.0 66.900597 2494.0 84.407852 2660.0 91.05426 20313.0 92.367798 3250.0 115.054207 30011.0 117.056976 2498.0 117.069893 24598.0 118.065033 403250.0 130.065063 51163.0 132.080444 5710.0 142.065018 33093.0 143.072784 48039.0 144.080658 136924.0 145.064865 3170.0 146.059952 456909.0 170.059723 54226.0 188.070374 564191.0 260.001648 2710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123256 PEPMASS=383.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=HYJMKWLIVLWCTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123256 SCANS=20820 63.02335 8273.0 65.03907 3487.0 79.05439 22452.0 89.038712 192912.0 90.046417 22429.0 97.937042 16547.0 98.999542 63104.0 101.722153 3153.0 103.054077 5676.0 105.069847 268127.0 106.073036 48574.0 118.649246 4099.0 125.015198 7552543.0 139.991943 3887.0 166.041672 83783.0 167.001968 5346.0 180.092575 3591.0 200.081955 5552.0 202.648849 3197.0 212.080963 14658.0 231.547409 4613.0 256.040344 6020.0 257.048737 1119651.0 258.056549 189167.0 271.064728 16464.0 356.126556 6433.0 377.079315 4797.0 382.600677 16495.0 383.07196 3662368.0 386.950287 4306.0 394.089691 4511.0 395.09137 4824.0 572.058533 4906.0 660.128235 22324.0 661.12915 18799.0 678.135681 6283.0 679.145691 5520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123257 PEPMASS=405.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(3-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=HYJMKWLIVLWCTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123257 SCANS=20821 60.53418 2780.0 82.395264 3265.0 105.069656 4692.0 118.651878 2393.0 127.011848 4029.0 133.637238 2675.0 136.195831 2659.0 136.208496 3340.0 266.951508 2774.0 279.030945 44400.0 280.006287 4521.0 280.037994 51810.0 345.20575 3812.0 405.054108 1118769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123258 PEPMASS=381.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(3-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-5-7-15(8-6-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-3-2-4-14(20)9-13/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=HYJMKWLIVLWCTN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123258 SCANS=20822 54.883591 2222.0 57.975311 88449.0 57.978439 4137.0 58.15324 2263.0 59.931019 2192.0 65.014267 16725.0 65.206337 2642.0 65.998199 5722.0 66.753372 2928.0 66.948212 2395.0 68.995552 2772.0 81.027634 2178.0 82.496887 2278.0 86.366478 2208.0 92.02533 12827.0 104.302727 2510.0 118.992157 3481.0 155.061493 142673.0 156.05722 15258.0 168.98999 3687.0 180.989502 5207.0 197.05957 76023.0 198.068054 19699.0 213.814667 2728.0 225.078293 158842.0 228.023392 16786.0 228.989594 9706.0 255.004089 5976.0 255.034744 229857.0 256.042603 689440.0 266.987122 22011.0 294.982788 10029.0 340.983917 5044.0 360.975464 11049.0 380.978485 47829.0 381.058044 143217.0 557.909485 2458.0 719.549927 2907.0 788.620056 2629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123259 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123259 SCANS=20823 72.992821 10178585.0 91.055107 96224.0 104.319183 85166.0 107.049942 132781.0 109.02906 315920.0 118.686943 83739.0 123.045013 5511266.0 132.021576 392404.0 133.029297 14062769.0 133.774307 71830.0 134.037094 489141.0 135.044968 12296539.0 151.03978 362318.0 161.02417 48081540.0 179.034698 5850970.0 179.049347 158911.0 197.045242 10918414.0 208.530334 367482.0 331.335297 82135.0 359.076904 2803888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123260 PEPMASS=181.05 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123260 SCANS=20824 52.632252 12190.0 65.039421 28856.0 66.752991 12063.0 70.248489 11891.0 73.960518 11818.0 76.896553 12619.0 79.054916 200931.0 89.039139 760985.0 91.054642 55116.0 93.034081 70420.0 104.844872 14620.0 107.049591 335262.0 111.044151 139474.0 117.033768 1130680.0 119.04921 15273.0 135.044144 2326907.0 139.038773 131161.0 145.028458 1123897.0 145.038986 33777.0 163.038986 4782161.0 181.050018 71137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123261 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123261 SCANS=20825 54.421589 2652.0 58.47477 2527.0 66.400513 2578.0 72.992897 418663.0 78.451813 2468.0 82.401039 3501.0 89.039337 3121.0 95.050194 4509.0 95.110992 2804.0 105.0345 4779.0 107.050262 11698.0 109.029556 13475.0 117.034813 4110.0 118.324043 2983.0 123.045143 268866.0 124.064651 2579.0 132.021637 23667.0 133.029526 672370.0 134.037415 32794.0 135.045135 575925.0 139.826401 3599.0 151.039917 13871.0 161.024399 2033614.0 179.01944 4245.0 179.034821 257870.0 197.045456 462668.0 213.521683 3275.0 223.024033 4710.0 230.213852 3261.0 238.510803 2985.0 272.320618 2751.0 291.85318 3182.0 359.077057 81303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123262 PEPMASS=395.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123262 SCANS=20826 57.634579 4779.0 60.561871 5012.0 67.186127 4364.0 72.992928 148392.0 73.981613 5447.0 117.636719 5130.0 118.699341 5161.0 123.045227 77920.0 133.029465 157941.0 134.037201 6068.0 135.034073 8697.0 135.045151 179965.0 136.263153 5195.0 161.024445 731144.0 179.034775 122659.0 197.045654 139194.0 209.330978 20626.0 359.077209 330720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123263 PEPMASS=181.05 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123263 SCANS=20827 50.055679 2061.0 51.504459 2080.0 54.947239 3258.0 65.039001 8808.0 70.942032 5206.0 79.054497 29210.0 84.959862 9687.0 86.036369 2190.0 89.038696 122441.0 91.05439 14573.0 93.033546 9501.0 98.975441 4269.0 107.049011 49656.0 111.043999 25033.0 111.967918 10201.0 116.971741 3261.0 117.033447 166137.0 118.639778 3220.0 134.996841 4736.0 135.043961 342572.0 136.187637 2001.0 139.038757 24283.0 145.028351 174361.0 145.038712 6815.0 157.955353 2521.0 163.038864 763092.0 174.984772 5225.0 175.9841 12337.0 181.048782 5474.0 181.076324 10360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123264 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Prunin, Naringenin-7-O-glucoside CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16?,18+,19+,20-,21?/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-HMHIVLFSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123264 SCANS=20828 52.060421 2668.0 63.023521 46828.0 65.002892 132325.0 66.737778 3367.0 83.013687 93579.0 93.034477 150821.0 104.278214 4346.0 107.01387 288764.0 108.021683 14222.0 109.029449 4352.0 119.050217 956853.0 121.029343 13765.0 125.024384 25084.0 131.013947 13577.0 135.008957 2735.0 136.016937 11600.0 136.192505 2855.0 136.5327 2966.0 137.023697 5588.0 143.049728 10860.0 145.029984 12416.0 151.003723 869969.0 161.061356 5172.0 164.011459 5817.0 165.019424 48469.0 165.597305 3513.0 169.014053 29757.0 175.003494 30401.0 177.019485 90849.0 181.874664 2828.0 185.061188 15898.0 187.039825 19765.0 193.01416 12329.0 194.859024 3064.0 196.001907 12874.0 227.072021 17598.0 253.050934 4142.0 271.061584 1546268.0 282.108795 3472.0 295.059998 26753.0 313.07196 36752.0 433.113922 32232.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123265 PEPMASS=435.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Prunin, Naringenin-7-O-glucoside CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16?,18+,19+,20-,21?/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-HMHIVLFSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123265 SCANS=20829 55.018269 4177.0 61.028759 4479.0 67.018257 48004.0 67.093552 3099.0 68.997597 30441.0 69.033867 34164.0 76.504929 3366.0 81.033852 13677.0 82.382736 5443.0 83.013206 4021.0 85.028618 49277.0 85.779701 3050.0 91.054298 105581.0 92.360573 4142.0 95.049278 41245.0 97.028252 27571.0 97.810547 3041.0 107.04908 65702.0 110.062477 2931.0 111.007668 13539.0 119.049187 457334.0 121.028358 14284.0 121.064819 19721.0 123.04406 146121.0 127.040123 10210.0 129.919357 3515.0 136.179001 3601.0 145.049164 6361.0 147.044098 1664977.0 151.038696 24944.0 153.01828 3532304.0 165.017822 5352.0 167.033432 3722.0 171.028748 107937.0 179.034256 29504.0 181.065475 3758.0 189.054932 34402.0 195.029404 11938.0 207.064468 3587.0 231.029297 4143.0 231.064987 18242.0 241.805588 4514.0 255.06459 33575.0 273.075592 3669812.0 305.380524 3643.0 315.081421 4905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123266 PEPMASS=479.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Prunin, Naringenin-7-O-glucoside CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16?,18+,19+,20-,21?/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-HMHIVLFSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123266 SCANS=20830 76.511009 2167.0 93.034538 3948.0 107.014053 11206.0 119.050568 25235.0 129.89473 2572.0 151.003601 34381.0 207.512314 3305.0 207.53241 15759.0 216.983078 2452.0 271.061676 69518.0 333.879791 2599.0 376.306732 2698.0 461.404144 2784.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123267 PEPMASS=410.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-diphenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidino[1,5-b]beta-ca rbolin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=S)N1c1ccccc1 INCHI=InChI=1S/C25H19N3OS/c29-24-21-15-19-18-13-7-8-14-20(18)26-22(19)23(16-9-3-1-4-10-16)28(21)25(30)27(24)17-11-5-2-6-12-17/h1-14,21,23,26H,15H2 INCHIAUX=LXOZEAWFTNVFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123267 SCANS=20831 53.039082 7261.0 57.5518 3435.0 65.039078 6947.0 71.509117 2947.0 91.054314 355505.0 92.049698 32609.0 92.391121 3570.0 93.057167 5943.0 94.065376 3918.0 104.049179 24872.0 105.044609 3387.0 106.064934 15865.0 115.054123 169425.0 117.056763 12015.0 118.064613 5450.0 120.044456 22010.0 121.010246 4875.0 129.884079 3186.0 130.054764 4810.0 130.065186 91545.0 130.246384 3757.0 132.04422 3672.0 136.0215 62387.0 136.232513 3260.0 142.064392 4745.0 143.0728 4425.0 144.080856 46310.0 146.060135 4603.0 154.06459 16604.0 155.060471 5287.0 156.068283 25881.0 161.070694 17265.0 165.046936 4822.0 169.075714 137799.0 173.029251 12028.0 178.078033 5306.0 179.084991 15309.0 182.095871 7480.0 191.026962 13256.0 191.858597 3503.0 192.055481 3458.0 193.043106 56424.0 199.032684 5225.0 200.040207 72973.0 201.048843 4176.0 202.077698 5585.0 203.08461 18686.0 204.080521 243903.0 205.086868 25857.0 206.096207 136210.0 206.119339 3493.0 213.047791 6139.0 215.08551 6530.0 216.079666 5760.0 217.088394 427440.0 218.096222 3170820.0 219.103897 532538.0 219.129013 7763.0 220.111588 158070.0 228.080734 4238.0 230.096008 345636.0 231.104004 23799.0 232.112137 122780.0 245.106918 13379.0 247.122421 76568.0 250.06871 7071.0 256.09845 12324.0 257.106476 13753.0 258.090515 248963.0 262.067627 22615.0 274.34317 3522.0 275.118073 12504.0 281.07373 12731.0 289.078644 19929.0 291.060059 6388.0 291.094482 114172.0 300.112732 18157.0 317.073212 19569.0 319.076385 13888.0 332.084442 144479.0 348.149689 3800.0 350.165283 3658.0 351.148773 55518.0 376.142975 19053.0 377.149628 5057.0 382.137543 14034.0 410.131287 1065425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123268 PEPMASS=408.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-diphenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidino[1,5-b]beta-ca rbolin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=S)N1c1ccccc1 INCHI=InChI=1S/C25H19N3OS/c29-24-21-15-19-18-13-7-8-14-20(18)26-22(19)23(16-9-3-1-4-10-16)28(21)25(30)27(24)17-11-5-2-6-12-17/h1-14,21,23,26H,15H2 INCHIAUX=LXOZEAWFTNVFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123268 SCANS=20832 57.975208 1153429.0 71.748192 2770.0 88.071632 3183.0 92.399269 3808.0 98.087379 3034.0 124.197662 3008.0 131.03772 16040.0 147.014923 19262.0 190.020706 1327314.0 208.108444 13052.0 208.132721 6121.0 216.057648 6269.0 216.081848 219932.0 218.097595 349581.0 236.081512 3330.0 289.081604 20486.0 387.915588 3168.0 408.117889 984373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123269 PEPMASS=444.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-diphenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidino[1,5-b]beta-ca rbolin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=S)N1c1ccccc1 INCHI=InChI=1S/C25H19N3OS/c29-24-21-15-19-18-13-7-8-14-20(18)26-22(19)23(16-9-3-1-4-10-16)28(21)25(30)27(24)17-11-5-2-6-12-17/h1-14,21,23,26H,15H2 INCHIAUX=LXOZEAWFTNVFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123269 SCANS=20833 57.975182 23023.0 66.759117 2423.0 89.18795 2398.0 102.527382 2451.0 115.112289 2339.0 118.678329 2662.0 185.439575 2436.0 190.020828 37360.0 216.082611 3988.0 218.097992 9726.0 265.289368 2443.0 306.536133 2777.0 358.083527 2690.0 363.059784 2927.0 408.117676 45545.0 424.238983 3017.0 455.017456 3217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123270 PEPMASS=178.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2ccccc2CN1 INCHI=InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13) INCHIAUX=BWKMGYQJPOAASG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123270 SCANS=20834 55.934929 9796.0 56.942711 13867.0 60.53611 7477.0 63.462311 7112.0 65.845001 7846.0 66.738678 7909.0 67.963997 8401.0 72.937317 31976.0 74.023911 102577.0 77.038567 9827.0 79.054741 8866.0 88.021683 50828.0 90.947792 17479.0 91.054352 55127.0 101.949463 13447.0 102.947899 8128.0 103.054527 30022.0 105.069893 429242.0 115.054153 625147.0 117.057228 455654.0 117.067818 18325.0 120.080559 39982.0 130.06517 5617719.0 131.072739 42337.0 132.080704 33564312.0 133.064255 9506.0 134.096497 12832.0 150.091431 38800.0 177.955704 12303.0 178.08609 5972434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123271 PEPMASS=176.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(1)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2ccccc2CN1 INCHI=InChI=1S/C10H11NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-4,9,11H,5-6H2,(H,12,13) INCHIAUX=BWKMGYQJPOAASG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123271 SCANS=20835 62.166931 1991.0 67.51931 1823.0 72.008759 12810.0 88.309158 2000.0 91.126038 1969.0 92.398338 2728.0 115.05542 2433.0 118.966179 4857.0 119.050163 3502.0 119.968971 2456.0 130.065918 7145.0 135.111633 2135.0 135.967514 1871.0 136.241684 2536.0 146.961136 13169.0 147.964279 17915.0 158.009064 2353.0 169.25737 1898.0 175.959381 2555.0 176.071625 153028.0 193.168686 2297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123272 PEPMASS=418.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCCc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H27N3O3/c29-23(26-14-13-19-9-3-1-4-10-19)18-28-22-12-6-5-11-20(22)21(17-24(28)30)25(31)27-15-7-2-8-16-27/h1,3-6,9-12,17H,2,7-8,13-16,18H2,(H,26,29) INCHIAUX=BSGRKLXPSPFTER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123272 SCANS=20836 50.07988 3063.0 63.789661 2798.0 67.054703 4146.0 69.070282 143433.0 70.065323 5641.0 71.464592 2904.0 73.961273 3568.0 82.065468 6792.0 84.081009 67694.0 93.063057 2666.0 98.096474 303153.0 106.064987 4128.0 110.060204 12162.0 112.075684 455301.0 128.049622 22000.0 130.065063 64776.0 133.052063 12183.0 133.613205 2776.0 144.080261 6333.0 146.060135 11756.0 156.043961 30562.0 157.076111 4458.0 157.986191 3920.0 158.060028 142518.0 169.075958 76829.0 170.09642 4730.0 180.080261 11178.0 182.096283 3340.0 183.090759 4710.0 185.050888 3127.0 185.071426 13376.0 186.054871 205354.0 198.128204 10904.0 208.112167 6047.0 208.554199 6780.0 208.57338 3788.0 213.065643 34768.0 213.138031 5882.0 225.138275 121038.0 226.109329 3653.0 239.11731 5087.0 241.13324 62793.0 257.128204 627390.0 269.128082 918192.0 297.122986 1643840.0 310.154236 33403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123273 PEPMASS=440.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCCc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H27N3O3/c29-23(26-14-13-19-9-3-1-4-10-19)18-28-22-12-6-5-11-20(22)21(17-24(28)30)25(31)27-15-7-2-8-16-27/h1,3-6,9-12,17H,2,7-8,13-16,18H2,(H,26,29) INCHIAUX=BSGRKLXPSPFTER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123273 SCANS=20837 51.072029 2994.0 54.739948 3293.0 58.97908 2728.0 66.607727 3066.0 82.399773 3274.0 84.080498 3424.0 88.267616 3183.0 105.069656 5655.0 112.075333 2663.0 118.657417 3296.0 130.727142 2924.0 138.470184 3016.0 243.113754 11139.0 255.112228 5199.0 278.162262 3518.0 283.106659 21980.0 357.122162 11833.0 440.194122 5184164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123274 PEPMASS=462.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2-phenylethyl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCCc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H27N3O3/c29-23(26-14-13-19-9-3-1-4-10-19)18-28-22-12-6-5-11-20(22)21(17-24(28)30)25(31)27-15-7-2-8-16-27/h1,3-6,9-12,17H,2,7-8,13-16,18H2,(H,26,29) INCHIAUX=BSGRKLXPSPFTER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123274 SCANS=20838 56.114861 2682.0 77.672432 2098.0 82.412193 3113.0 104.30455 3563.0 129.12793 2251.0 157.994385 3649.0 259.927734 2818.0 303.423431 3067.0 444.863953 2579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123275 PEPMASS=204.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123275 SCANS=20839 73.040314 263584.0 115.054283 483809.0 116.337753 58808.0 117.057617 289523.0 117.069962 361820.0 118.065483 781664.0 129.937195 73365.0 130.065216 2427492.0 132.080826 8743623.0 142.06517 1750335.0 143.072815 101684.0 144.08075 8715564.0 145.065933 106017.0 145.075974 4477224.0 159.09166 20808648.0 160.075378 919148.0 170.060013 1850486.0 187.086487 10219775.0 202.443817 70929.0 204.113052 846418.0 215.340652 70943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123276 PEPMASS=226.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C(N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123276 SCANS=20840 59.745731 7146.0 78.198509 7087.0 79.565567 8279.0 81.25425 8637.0 82.384064 7319.0 121.417671 7981.0 157.935333 9139.0 226.094925 1559329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123277 PEPMASS=272.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-2-methyl-2-hydroisoquinoline-1,3,4-trione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=O)N(C)C(=O)C2=O INCHI=InChI=1S/C12H11NO5/c1-13-11(15)7-5-9(18-3)8(17-2)4-6(7)10(14)12(13)16/h4-5H,1-3H3 INCHIAUX=AKOGVJUSAFGQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123277 SCANS=20841 60.503868 4443.0 66.739609 4808.0 67.411247 4380.0 84.848106 4192.0 84.959702 7898.0 92.375328 5473.0 104.719131 3732.0 106.893463 4349.0 138.459885 3855.0 272.052582 2830478.0 290.062805 18896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123278 PEPMASS=250.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-2-methyl-2-hydroisoquinoline-1,3,4-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=O)N(C)C(=O)C2=O INCHI=InChI=1S/C12H11NO5/c1-13-11(15)7-5-9(18-3)8(17-2)4-6(7)10(14)12(13)16/h4-5H,1-3H3 INCHIAUX=AKOGVJUSAFGQRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123278 SCANS=20842 55.01844 12982.0 60.536999 7700.0 65.039093 16856.0 67.054581 30484.0 68.997566 32926.0 73.953827 9925.0 74.77726 8009.0 79.01825 37572.0 79.054459 53653.0 81.070023 9412.0 82.04155 51910.0 83.013153 18851.0 88.509987 7128.0 88.60659 7302.0 93.033791 11632.0 94.041397 18699.0 95.01281 118669.0 95.049171 11451.0 97.028419 41874.0 98.03595 18896.0 99.007858 84616.0 104.286163 9681.0 106.055183 8222.0 107.012756 46336.0 108.020699 17418.0 109.028717 12745.0 109.064774 29845.0 110.036247 841269.0 111.007584 14484.0 121.028351 88372.0 122.035606 55336.0 123.007599 27695.0 123.04406 14506.0 125.012863 19134.0 125.023361 602125.0 125.059677 2497949.0 126.030891 11247.0 136.213623 8944.0 137.0233 290426.0 138.031342 55494.0 140.046738 47485.0 141.054825 11727.0 150.030991 9419.0 153.018234 18987.0 153.05455 366344.0 154.025955 1449919.0 155.070511 29501.0 157.972778 9720.0 165.019623 59252.0 165.054474 914289.0 166.026047 94710.0 178.049957 94286.0 181.049423 2679039.0 190.049545 8207.0 192.029388 82213.0 193.013397 30936.0 193.035919 82144.0 193.049973 97740.0 194.020615 173253.0 198.015717 692537.0 204.030319 12970.0 206.044876 128711.0 207.052734 240798.0 208.261032 14698.0 209.044357 18831288.0 209.831757 10353.0 222.075912 905746.0 227.055603 12760.0 228.541809 7986.0 235.047516 36723.0 250.070724 14382598.0 251.102905 12125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123279 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitexin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123279 SCANS=20843 65.002724 3670.0 71.013611 3643.0 71.518646 3007.0 74.373459 2754.0 77.039284 74702.0 79.018593 30717.0 93.034332 63379.0 95.049744 5675.0 97.029137 4241.0 105.034447 35251.0 107.01358 16360.0 109.029572 3629.0 117.034447 315718.0 119.04995 40458.0 121.029388 87279.0 123.044884 4026.0 125.023987 11532.0 131.013779 3813.0 133.029144 13706.0 135.045074 88521.0 137.024078 13557.0 145.029266 15623.0 147.008789 4575.0 147.044998 17091.0 148.015808 5634.0 149.024307 57030.0 151.039505 3961.0 159.044952 70442.0 161.024292 145845.0 162.032425 6220.0 163.004272 21042.0 163.040054 139682.0 165.019592 26007.0 169.065796 6270.0 171.044403 4188.0 171.081375 3522.0 173.024124 13753.0 175.003723 4474.0 175.039948 14043.0 177.01947 4980.0 179.035721 4025.0 181.067261 4178.0 182.038086 3843.0 183.045532 6354.0 183.081879 5264.0 185.059631 4963.0 189.018494 7122.0 191.034393 37051.0 193.01413 18419.0 193.066208 3878.0 194.072372 3373.0 195.044907 14702.0 195.081055 7230.0 196.052628 19376.0 197.060669 44188.0 199.040924 4408.0 203.0345 19960.0 209.06131 12767.0 210.067413 4143.0 211.040421 4666.0 211.07666 25052.0 213.055634 6999.0 215.071396 29802.0 224.047455 18802.0 225.055618 16773.0 229.011856 3476.0 235.813156 3054.0 237.056183 19098.0 238.063446 6202.0 239.071503 75748.0 240.044266 5902.0 241.050583 15352.0 243.06514 6134.0 253.050888 15569.0 255.067856 7542.0 265.052063 4725.0 268.03772 95011.0 269.04538 62465.0 281.045593 85232.0 282.052979 57965.0 283.061066 1497202.0 293.045959 74544.0 295.060059 44899.0 309.041199 18860.0 311.056 1116348.0 314.042694 19476.0 323.056061 56452.0 341.06662 86778.0 353.068268 3351.0 431.098206 1178501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123280 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vitexin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123280 SCANS=20844 53.03891 7207.0 55.018181 8401.0 57.033749 6597.0 60.542709 3695.0 65.038757 5126.0 68.997231 21703.0 69.033684 7604.0 79.018028 74618.0 81.033752 32681.0 85.028397 46206.0 91.053993 8728.0 93.033073 6475.0 95.048531 3796.0 97.027962 4365.0 104.292938 5548.0 107.012833 5930.0 107.049103 3516.0 109.027924 25006.0 119.048843 87263.0 120.056633 18800.0 121.028236 461382.0 123.043411 5857.0 125.02269 5884.0 127.038803 4422.0 131.404739 3949.0 137.02298 6712.0 138.030411 7924.0 141.017548 7625.0 143.033707 7355.0 145.028534 59705.0 145.064163 6795.0 147.043686 18240.0 149.023315 8156.0 153.017395 18954.0 157.064407 6937.0 161.022812 4470.0 163.038513 46629.0 165.017868 67003.0 167.033325 18514.0 171.02829 33651.0 171.042725 3978.0 175.037888 7058.0 177.017929 20155.0 177.054611 16736.0 179.033112 18832.0 181.065414 5621.0 182.071716 4834.0 183.028015 47523.0 185.060333 12131.0 187.038818 41704.0 189.01799 4340.0 189.05423 19853.0 191.034164 34832.0 195.027695 29354.0 197.058746 17047.0 199.038773 7213.0 201.05394 4289.0 205.049026 33179.0 207.029053 6148.0 210.066803 5835.0 211.039093 3906.0 211.075043 25917.0 213.054352 132349.0 215.032898 6154.0 215.069885 5684.0 217.048935 75128.0 219.02774 15684.0 225.052582 3724.0 227.070023 49357.0 228.078079 36759.0 229.048965 4196.0 231.063751 4601.0 233.044067 24374.0 235.058624 7033.0 237.700287 4084.0 238.062103 6199.0 239.070221 6765.0 241.049088 41436.0 242.056458 17380.0 243.030762 30896.0 243.064209 72378.0 255.064499 174955.0 256.072296 258465.0 259.059509 62310.0 259.087402 5117.0 261.038635 52801.0 263.068726 5987.0 265.048218 13966.0 266.055176 6805.0 267.066376 24986.0 268.072144 24289.0 270.05188 8116.0 271.059357 78915.0 279.062683 21238.0 280.072968 7450.0 281.079926 13058.0 283.059418 1762062.0 284.067139 1323537.0 284.141602 6496.0 285.074982 82802.0 289.069366 14289.0 293.080048 5904.0 294.050934 7188.0 295.019836 4145.0 295.059357 402492.0 297.074921 632767.0 298.046936 31107.0 299.053253 4819.0 305.079559 23055.0 307.058105 25299.0 308.067444 97108.0 309.074707 173101.0 311.053619 34820.0 311.090973 23745.0 312.06073 6702.0 313.069672 1737623.0 316.056213 72533.0 319.061676 4844.0 321.074585 37980.0 322.043854 4974.0 322.082581 7050.0 323.05307 50713.0 323.090607 404229.0 325.069885 124661.0 327.084442 32256.0 333.072327 7312.0 337.069611 268910.0 339.08493 8558.0 343.0802 75008.0 349.06723 27255.0 351.085266 56313.0 355.080017 15056.0 367.080078 212732.0 369.096588 3757.0 379.080627 110771.0 397.090668 436696.0 415.101257 929345.0 433.111786 2295170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123281 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vitexin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1 INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123281 SCANS=20845 60.36692 3649.0 77.039513 7731.0 81.52739 3758.0 92.387039 5642.0 93.03437 5043.0 104.295647 4589.0 117.034653 43946.0 119.782913 3456.0 121.029716 4379.0 125.299469 3390.0 134.094299 3633.0 135.04538 8953.0 136.220917 4126.0 149.024612 6715.0 159.045456 4778.0 161.024475 19856.0 163.040253 21440.0 191.035385 6045.0 197.060776 5844.0 239.07283 4432.0 268.036621 15181.0 281.045715 7671.0 282.051636 5147.0 283.060913 272845.0 293.046021 17741.0 311.055939 173584.0 323.055939 4814.0 324.555969 3546.0 341.06662 6473.0 431.097961 511309.0 635.999695 4535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123282 PEPMASS=378.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{3-[(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))carbonylamino] -4-methoxyphenoxy}acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(OC)c(N=C(O)c2cc(=O)n(C)c(=O)n2C)c1 INCHI=InChI=1S/C17H19N3O7/c1-19-12(8-14(21)20(2)17(19)24)16(23)18-11-7-10(5-6-13(11)25-3)27-9-15(22)26-4/h5-8H,9H2,1-4H3,(H,18,23) INCHIAUX=LTODOZJCUANUAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123282 SCANS=20846 54.11301 2567.0 55.018391 19634.0 56.049881 34285.0 66.556297 3362.0 66.738167 3753.0 68.050003 3686.0 71.049103 3593.0 73.948532 4383.0 79.054626 12849.0 80.04969 3647.0 82.028931 1301154.0 84.044579 6219.0 102.467903 3217.0 108.044617 13317.0 109.065063 4165.0 110.060028 4820.0 119.036484 78088.0 120.044128 4396.0 121.028648 3891.0 123.068069 7162.0 130.065231 3455.0 132.044479 15240.0 133.051666 3969.0 134.06012 14661.0 135.043671 3160.0 136.039444 38201.0 138.054871 13273.0 139.05014 3601.0 141.06517 29694.0 144.044052 3300.0 145.053314 3985.0 145.076035 18733.0 146.023727 12143.0 146.060028 18488.0 147.055161 4979.0 148.075546 21408.0 150.055161 22031.0 151.062469 30206.0 152.070389 105995.0 154.086258 3095.0 155.060135 3803.0 158.047028 3902.0 158.060287 6003.0 159.055008 6233.0 160.039276 4818.0 160.063126 3630.0 161.047424 6584.0 162.055145 16940.0 162.078812 5599.0 164.033798 26399.0 164.070999 14203.0 167.044998 56139.0 173.046417 5832.0 173.070816 108821.0 174.054657 11987.0 174.078598 25909.0 175.063583 7334.0 175.086472 10457.0 176.034363 7156.0 176.070251 25308.0 177.041702 5181.0 177.065582 3210.0 178.049454 84752.0 179.05777 17196.0 180.06514 4891.0 185.071533 4704.0 187.03038 3533.0 187.050964 18676.0 187.086319 3209.0 188.033417 3793.0 188.071869 6040.0 189.043625 4547.0 189.065536 6552.0 189.101654 11496.0 190.049591 12753.0 190.073425 19931.0 191.057816 4494.0 191.081223 16687.0 192.863281 2968.0 196.060165 559940.0 201.065475 303889.0 202.014038 24858.0 202.049866 26607.0 202.07341 19169.0 203.082794 3590.0 204.065735 15853.0 205.060669 18263.0 205.096786 52697.0 206.044449 17812.0 207.722916 3355.0 210.075378 4940.0 211.083771 78795.0 212.365265 3704.0 215.044846 13564.0 215.080322 4054.0 217.037125 19255.0 217.060242 11198.0 217.097076 81731.0 218.068878 20214.0 219.075882 26431.0 220.023148 21775.0 229.060104 54479.0 230.045593 5432.0 232.061737 4460.0 233.056015 20214.0 233.091858 44176.0 235.046799 4300.0 246.087128 4996.0 247.070496 13147.0 251.079529 3610.0 258.041016 3873.0 258.087341 25779.0 259.096954 3186.0 260.067413 3613.0 260.102203 4203.0 261.086945 87493.0 261.115417 5201.0 262.082458 12802.0 264.085938 69514.0 272.063843 3234.0 276.098022 15561.0 279.097809 17703.0 284.310272 3288.0 288.061218 5568.0 289.08139 29620.0 290.065369 416937.0 290.112213 50711.0 304.092743 17910.0 318.107849 220403.0 321.107422 245786.0 328.091553 4298.0 346.103363 29541.0 378.128662 880148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123283 PEPMASS=376.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-{3-[(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))carbonylamino] -4-methoxyphenoxy}acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(OC)c(N=C(O)c2cc(=O)n(C)c(=O)n2C)c1 INCHI=InChI=1S/C17H19N3O7/c1-19-12(8-14(21)20(2)17(19)24)16(23)18-11-7-10(5-6-13(11)25-3)27-9-15(22)26-4/h5-8H,9H2,1-4H3,(H,18,23) INCHIAUX=LTODOZJCUANUAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123283 SCANS=20847 54.034851 2166.0 73.471237 2182.0 82.029716 84085.0 95.91478 2386.0 96.03318 3036.0 108.009598 2507.0 136.225571 2756.0 139.051239 341954.0 176.034103 3237.0 181.897339 4436.0 183.040909 67492.0 183.912674 8033.0 204.010773 2826.0 204.029556 20818.0 236.054977 3258.0 245.056244 2614.0 260.84787 2635.0 288.061859 20901.0 327.65799 2802.0 376.114532 104340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123284 PEPMASS=400.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{3-[(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))carbonylamino] -4-methoxyphenoxy}acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc(OC)c(N=C(O)c2cc(=O)n(C)c(=O)n2C)c1 INCHI=InChI=1S/C17H19N3O7/c1-19-12(8-14(21)20(2)17(19)24)16(23)18-11-7-10(5-6-13(11)25-3)27-9-15(22)26-4/h5-8H,9H2,1-4H3,(H,18,23) INCHIAUX=LTODOZJCUANUAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123284 SCANS=20848 56.165699 2135.0 77.356689 2455.0 90.628708 2445.0 105.234444 2601.0 203.930435 2522.0 293.105499 2516.0 323.918671 3008.0 400.11084 1018387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123285 PEPMASS=314.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-methoxy-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1 INCHI=InChI=1S/C17H19N3O3/c1-22-14-2-3-16-15(11-14)13(10-17(21)23-16)12-20-8-6-19(5-4-18)7-9-20/h2-3,10-11H,5-9,12H2,1H3 INCHIAUX=SNSLWYYRWSYDQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123285 SCANS=20849 55.042179 4192.0 56.049938 231046.0 57.05777 7075.0 58.065559 76912.0 60.542419 2639.0 62.969318 2828.0 62.973351 2509.0 63.385399 2652.0 68.049858 16463.0 68.912498 3147.0 69.045059 13753.0 70.06546 628158.0 71.06086 6322.0 71.073181 2553.0 72.08107 105828.0 79.054001 4622.0 80.04985 11728.0 82.047157 3743.0 82.052757 101525.0 82.064972 20901.0 82.405434 3224.0 83.060562 208046.0 84.068367 4157.0 84.081047 6280.0 84.959709 11851.0 85.076172 13496.0 91.054428 17628.0 92.384453 3630.0 95.060539 11748.0 96.068283 32605.0 97.076027 2280524.0 98.083832 260165.0 99.091667 27804.0 103.053978 22264.0 104.292091 3262.0 105.069656 16417.0 110.07148 5688.0 111.091621 17504.0 112.099449 4472.0 118.041023 46878.0 123.078903 6622.0 124.086861 17286.0 125.094559 27962.0 133.064621 128469.0 135.080276 6106.0 136.223038 3573.0 145.064484 4294.0 146.035797 19028.0 147.080276 6590.0 149.05928 6128.0 159.080109 6607.0 161.059525 509877.0 163.075409 7331.0 163.577179 3182.0 173.059357 3003.0 175.075836 27187.0 177.053635 4283.0 186.030655 14524.0 187.076065 4264.0 189.055038 41116.0 190.061523 6535.0 191.965942 3176.0 201.077454 4870.0 202.085922 36467.0 203.070023 14560.0 204.101746 4387.0 216.065689 3279.0 216.101318 15713.0 229.072495 21160.0 230.080505 41198.0 232.096313 15543.0 242.080719 17895.0 244.096146 86437.0 267.929352 3711.0 271.101349 3106.0 272.114807 20931.0 287.138489 2143861.0 314.149048 707443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123286 PEPMASS=336.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{4-[(6-methoxy-2-oxochromen-4-yl)methyl]piperazinyl}ethanenitrile CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1 INCHI=InChI=1S/C17H19N3O3/c1-22-14-2-3-16-15(11-14)13(10-17(21)23-16)12-20-8-6-19(5-4-18)7-9-20/h2-3,10-11H,5-9,12H2,1H3 INCHIAUX=SNSLWYYRWSYDQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123286 SCANS=20850 56.049801 10598.0 58.06546 3557.0 59.6665 2277.0 70.065399 37131.0 72.080902 9015.0 78.743721 2424.0 82.052719 5214.0 92.381577 2741.0 97.076019 154829.0 98.083771 16740.0 120.065353 3419.0 134.791763 2259.0 155.867477 2331.0 211.204071 2767.0 212.044205 3603.0 213.79187 2472.0 244.094894 3681.0 259.743469 2267.0 287.139709 21267.0 309.120575 58620.0 327.131317 4831.0 336.131226 605421.0 350.147614 4316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123287 PEPMASS=362.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methoxyphenyl)-5-oxochromeno[3,4-e]pyrimidin-4-yl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(N=C(C)O)c3c(=O)oc4ccccc4c3n2)cc1 INCHI=InChI=1S/C20H15N3O4/c1-11(24)21-19-16-17(14-5-3-4-6-15(14)27-20(16)25)22-18(23-19)12-7-9-13(26-2)10-8-12/h3-10H,1-2H3,(H,21,22,23,24) INCHIAUX=BNMWBRJGVFOWDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123287 SCANS=20851 52.680531 2879.0 59.920189 3002.0 92.356789 3522.0 104.263008 4931.0 112.085297 2939.0 116.049294 16855.0 120.04454 35493.0 134.059982 285122.0 144.044174 23915.0 152.107376 3387.0 154.040604 4397.0 187.049988 689905.0 212.044601 45794.0 251.067932 26109.0 276.075287 5479.0 277.084137 1451718.0 292.108185 16355.0 303.075897 84940.0 305.078827 979914.0 319.093079 4815.0 320.102356 4495503.0 362.112885 1238317.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123288 PEPMASS=384.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4-methoxyphenyl)-5-oxochromeno[3,4-e]pyrimidin-4-yl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(N=C(C)O)c3c(=O)oc4ccccc4c3n2)cc1 INCHI=InChI=1S/C20H15N3O4/c1-11(24)21-19-16-17(14-5-3-4-6-15(14)27-20(16)25)22-18(23-19)12-7-9-13(26-2)10-8-12/h3-10H,1-2H3,(H,21,22,23,24) INCHIAUX=BNMWBRJGVFOWDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123288 SCANS=20852 53.327221 2217.0 116.106781 2524.0 118.634117 2352.0 130.912384 2391.0 165.859299 2495.0 174.489426 2677.0 208.743469 3172.0 208.762466 5799.0 220.61203 2415.0 228.075806 2375.0 342.084869 11793.0 384.094971 588353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123289 PEPMASS=390.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[4-(3-chlorophenyl)piperazinyl]methyl}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C20H24ClN3O3/c1-26-18-7-6-15(12-19(18)27-2)20(25)22-14-23-8-10-24(11-9-23)17-5-3-4-16(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25) INCHIAUX=NRUMXFTUAXPQRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123289 SCANS=20853 56.050098 3011.0 65.932907 2454.0 68.04982 3202.0 70.065483 1255949.0 82.065399 16880.0 86.999611 3882.0 87.298157 3084.0 92.366142 3228.0 93.626106 2737.0 98.083969 12192.0 125.015327 3226.0 130.065323 11832.0 131.072906 6218.0 138.010406 368176.0 150.441757 3409.0 154.041794 4910.0 165.054749 6919.0 166.041641 964124.0 174.115326 20646.0 178.041931 15149.0 179.036926 7097.0 181.052444 6737.0 193.052078 3640.0 194.060379 354666.0 197.083511 3514.0 208.075897 11589.0 209.083786 2053516.0 339.78006 3056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123290 PEPMASS=412.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[4-(3-chlorophenyl)piperazinyl]methyl}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C20H24ClN3O3/c1-26-18-7-6-15(12-19(18)27-2)20(25)22-14-23-8-10-24(11-9-23)17-5-3-4-16(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25) INCHIAUX=NRUMXFTUAXPQRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123290 SCANS=20854 55.15395 2640.0 66.734421 2933.0 70.065483 660641.0 82.065353 11221.0 85.127701 2584.0 106.318939 2961.0 118.641876 3130.0 130.064072 2968.0 131.073425 3290.0 136.191971 2810.0 138.010361 155825.0 166.041672 537843.0 174.114731 5376.0 178.041016 3363.0 181.053116 5433.0 194.039764 5006.0 194.060272 177419.0 204.062973 190601.0 207.069153 3415.0 208.075775 3812.0 209.083771 943751.0 215.416824 3172.0 216.062653 122636.0 219.065277 15828.0 222.073181 3547.0 231.066223 3364.0 245.089447 3375.0 249.076248 130517.0 412.139008 426634.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123291 PEPMASS=434.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[4-(3-chlorophenyl)piperazinyl]methyl}carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C20H24ClN3O3/c1-26-18-7-6-15(12-19(18)27-2)20(25)22-14-23-8-10-24(11-9-23)17-5-3-4-16(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25) INCHIAUX=NRUMXFTUAXPQRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123291 SCANS=20855 85.659927 2621.0 103.10878 2406.0 162.01947 3398.0 191.093903 2431.0 208.617493 3230.0 208.636551 8201.0 297.901611 2744.0 361.726593 2455.0 388.143738 31838.0 453.40152 2503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123292 PEPMASS=424.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-{[4-(3-chlorophenyl)piperazinyl]methyl}carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCN2CCN(c3cccc(Cl)c3)CC2)cc1OC INCHI=InChI=1S/C20H24ClN3O3/c1-26-18-7-6-15(12-19(18)27-2)20(25)22-14-23-8-10-24(11-9-23)17-5-3-4-16(21)13-17/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25) INCHIAUX=NRUMXFTUAXPQRS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123292 SCANS=20856 50.16061 2343.0 69.782928 2329.0 92.377068 2754.0 112.485977 2318.0 118.396446 2323.0 225.109344 2289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123293 PEPMASS=348.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((2E)-3-phenylprop-2-enylidene)-3-(4-butoxyphenyl)isoxazol-5-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=CC=Cc2ccccc2)cc1 INCHI=InChI=1S/C22H21NO3/c1-2-3-16-25-19-14-12-18(13-15-19)21-20(22(24)26-23-21)11-7-10-17-8-5-4-6-9-17/h4-15H,2-3,16H2,1H3/b10-7+,20-11- INCHIAUX=STJARMGUCGYELR-VTGAJVDQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123293 SCANS=20857 53.002689 3246.0 55.018299 6835.0 57.070332 28963.0 65.039017 75125.0 68.99749 20707.0 71.013046 16359.0 79.018272 4886.0 82.400673 2651.0 90.976662 6066.0 91.054359 4569.0 102.032173 2811.0 109.028427 13488.0 111.043938 32578.0 121.028442 3332547.0 136.21402 5071.0 155.830566 3286.0 159.343552 2916.0 177.090958 1721840.0 183.997543 2886.0 201.724228 3471.0 284.601685 3163.0 318.043884 3098.0 348.158966 271021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123294 PEPMASS=367.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(4-methoxyphenoxy)acetylamino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCC(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C20H20N2O5/c1-26-14-6-8-15(9-7-14)27-12-19(23)22-18(20(24)25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=RMEDAXOWLFADFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123294 SCANS=20858 53.42329 2960.0 58.029381 2817.0 60.758942 2559.0 66.742752 2402.0 66.763023 2747.0 70.029732 18170.0 72.00473 3960.0 72.008919 63813.0 73.973824 3763.0 74.024612 67314.0 78.052437 2518.0 84.00901 43164.0 104.317017 2834.0 107.037849 63554.0 108.021797 976422.0 113.012062 19062.0 114.010597 5210.0 114.019661 122297.0 116.041367 3638.0 116.050667 146574.0 120.045441 14143.0 121.053352 93335.0 122.060829 15756.0 123.045197 196326.0 125.56813 3533.0 130.066223 27568.0 133.053589 3124.0 134.024628 14702.0 134.035522 3072.0 136.076538 6155.0 142.066086 46778.0 148.016479 3543.0 149.024597 4907.0 150.0327 3555.0 155.118576 2419.0 156.069138 2829.0 156.082214 9990.0 157.076965 83143.0 159.093033 24765.0 161.04715 3976.0 163.040237 6175.0 165.043457 39164.0 169.076813 3278.0 180.066528 27007.0 186.055313 3644.0 194.999924 2576.0 199.087524 13529.0 203.082443 70113.0 238.072159 117737.0 243.077332 78658.0 323.141296 5111.0 344.448059 3075.0 357.152039 2719.0 367.129913 573439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123295 PEPMASS=369.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(4-methoxyphenoxy)acetylamino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCC(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C20H20N2O5/c1-26-14-6-8-15(9-7-14)27-12-19(23)22-18(20(24)25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=RMEDAXOWLFADFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123295 SCANS=20859 51.023361 3600.0 53.03904 28962.0 56.83849 2707.0 66.754478 3026.0 67.651733 2718.0 68.02597 12622.0 79.017807 4933.0 79.054489 44077.0 81.033623 5828.0 81.070183 24852.0 82.41301 3566.0 91.054176 5966.0 92.025742 13775.0 92.733742 3013.0 94.041328 35362.0 95.049294 20985.0 100.039299 6567.0 103.054176 17475.0 105.033447 23313.0 107.049057 6236.0 109.064774 254585.0 111.0439 3429.0 115.054092 50542.0 117.057381 30377.0 117.069847 19450.0 118.065018 182463.0 121.064873 4796.0 123.04393 29258.0 124.051788 12425.0 125.059631 50611.0 128.049896 3759.0 129.069504 37262.0 130.065079 1225456.0 130.657166 2974.0 131.072723 47636.0 132.080704 106015.0 135.045181 3797.0 135.055069 33601.0 137.059616 243607.0 141.05719 16453.0 142.065048 101350.0 143.072952 149918.0 144.080688 567268.0 145.063873 3560.0 146.059891 275804.0 154.064957 108895.0 155.059952 3738.0 155.072891 26087.0 156.067841 33884.0 156.080643 151078.0 157.075928 73080.0 157.089157 10796.0 158.08374 464158.0 159.069046 21973.0 159.091476 148786.0 160.075531 36041.0 164.070465 4704.0 169.075867 14733.0 170.059875 347767.0 171.067184 18061.0 171.09137 235972.0 172.075943 15527.0 172.098877 26388.0 181.075287 14270.0 181.482773 3483.0 182.060577 5458.0 182.08345 52172.0 183.068115 44236.0 183.09169 118454.0 184.075241 38233.0 185.070831 82505.0 188.070297 370988.0 199.086212 89446.0 200.093857 82049.0 205.097122 6700.0 217.096512 18015.0 252.086914 15382.0 266.116669 4675.0 305.127197 42115.0 306.111969 4564.0 323.138306 1279724.0 333.121521 16645.0 351.133179 89314.0 352.115356 4224.0 369.143677 43286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123296 PEPMASS=391.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(4-methoxyphenoxy)acetylamino]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCC(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C20H20N2O5/c1-26-14-6-8-15(9-7-14)27-12-19(23)22-18(20(24)25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=RMEDAXOWLFADFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123296 SCANS=20860 50.475601 2784.0 66.071579 2258.0 82.026718 2658.0 104.303658 3019.0 124.847603 2496.0 143.072693 4229.0 149.022812 21935.0 181.073395 239232.0 205.046875 110722.0 210.052444 4110.0 222.099442 2865.0 227.079025 27045.0 254.420868 2559.0 279.008057 2565.0 326.832825 2657.0 391.125641 1025128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123297 PEPMASS=735.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-2-[2-(4-methoxyphenoxy)acetylamino]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OCC(O)=NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C20H20N2O5/c1-26-14-6-8-15(9-7-14)27-12-19(23)22-18(20(24)25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,18,21H,10,12H2,1H3,(H,22,23)(H,24,25) INCHIAUX=RMEDAXOWLFADFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123297 SCANS=20861 66.765404 3581.0 72.008667 21063.0 74.024429 35086.0 84.008827 19643.0 92.411942 3126.0 105.368141 3525.0 107.037437 22234.0 108.021652 404512.0 114.0196 64979.0 116.050529 67147.0 121.053093 54147.0 122.060791 3806.0 123.04509 88171.0 130.065475 5670.0 136.07666 4885.0 142.065826 27552.0 148.015823 5468.0 156.08226 4830.0 157.077225 47312.0 159.092438 16386.0 165.043076 21016.0 180.066803 15098.0 203.082733 38835.0 203.102707 4758.0 206.27095 3800.0 238.071899 7331.0 243.077469 14763.0 263.18338 3781.0 367.129974 640488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123298 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-(-)-Mandelic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 INCHIAUX=IWYDHOAUDWTVEP-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123298 SCANS=20862 92.36776 75694.0 106.042587 465958.0 107.050377 67676984.0 138.031662 85721.0 151.040176 1164805.0 157.95575 60475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123299 PEPMASS=414.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4-difluorophenyl)acetamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21F2N3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=ISJQSNYDQPXJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123299 SCANS=20863 53.074322 3261.0 58.06575 14953.0 63.8503 3250.0 67.230751 3483.0 68.049873 3189.0 70.06562 5803.0 72.044777 400202.0 72.0812 26551.0 79.585289 2970.0 86.096672 380301.0 92.367188 3402.0 93.510368 2887.0 94.617554 3397.0 100.075737 1315825.0 105.057457 29493.0 118.06543 3155.0 128.049271 34334.0 129.057419 12900.0 130.065079 285508.0 132.044464 12363.0 133.052216 170898.0 143.072678 33512.0 146.060043 33923.0 155.060318 255446.0 156.044266 65111.0 156.067688 7175.0 156.080765 19904.0 157.052322 64131.0 157.07579 17333.0 158.059998 337798.0 158.096222 178035.0 160.041702 3444.0 160.075363 4869.0 161.047516 27813.0 168.081879 4980.0 169.076813 3410.0 170.095917 4259.0 174.055115 17364.0 174.09137 18066.0 181.075256 3658.0 183.054855 6845.0 183.091278 46088.0 184.039185 5325.0 184.09935 438045.0 185.107361 63241.0 186.054993 124659.0 186.092178 14207.0 199.05011 19938.0 201.065445 14527.0 201.102203 79202.0 201.137726 5694.0 208.438248 14216.0 209.106873 6998.0 211.086456 3117.0 213.138596 53055.0 216.089127 302829.0 227.081436 99222.0 228.089279 22499.0 229.096466 44986.0 229.133286 51854.0 245.12825 1163596.0 257.128204 1151263.0 275.139008 6562.0 285.123108 3447992.0 298.153595 46194.0 332.730927 4010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123300 PEPMASS=436.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4-difluorophenyl)acetamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21F2N3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=ISJQSNYDQPXJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123300 SCANS=20864 51.93335 2506.0 92.368027 3314.0 95.477966 2827.0 104.273293 3600.0 129.962112 2641.0 152.05925 2708.0 161.083435 3014.0 170.029922 3010.0 178.922531 3374.0 200.421356 3724.0 257.128784 3005.0 299.126617 3058.0 336.070343 5162.0 365.070343 20557.0 418.133484 18463.0 436.143738 4711216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123301 PEPMASS=412.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4-difluorophenyl)acetamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21F2N3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=ISJQSNYDQPXJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123301 SCANS=20865 58.629501 2446.0 74.754959 2349.0 84.674438 2868.0 88.019112 11280.0 95.030182 15935.0 104.296783 3732.0 108.025589 11590.0 116.050552 5560.0 119.605179 2451.0 128.032364 108039.0 128.050674 235711.0 130.066528 5590.0 131.037643 6558.0 136.020538 4774.0 142.066666 18246.0 144.045654 87861.0 144.874847 2673.0 146.061371 32190.0 147.391479 2718.0 150.037231 4059.0 154.011047 2590.0 155.037964 15868.0 156.045914 67429.0 157.053619 82729.0 158.062134 3568.0 169.040726 4659.0 170.061615 4035.0 172.040665 65444.0 172.076248 6633.0 174.056244 17636.0 183.031647 2662.0 184.040604 262247.0 185.048737 4279.0 187.050537 3605.0 196.063278 3312.0 199.087982 4323.0 211.425415 4322.0 215.082443 13802.0 215.11908 13435.0 225.103775 14295.0 229.134399 15339.0 237.084244 4074.0 241.097916 12729.0 243.114197 256986.0 255.080917 3797.0 257.129303 17572.0 259.1091 5823.0 265.079193 33600.0 268.1091 20740.0 283.110687 41071.0 293.073822 13983.0 336.117981 5553.0 360.455048 3725.0 362.131866 9062.0 364.103424 4043.0 364.14856 71868.0 374.132416 3287.0 390.123718 2786.0 391.13678 11543.0 392.142395 157359.0 412.148315 186902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123302 PEPMASS=448.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4-difluorophenyl)acetamid e CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21F2N3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=ISJQSNYDQPXJRD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123302 SCANS=20866 69.85009 2258.0 92.082687 2239.0 118.661209 2922.0 184.039749 3262.0 306.922668 2305.0 334.87265 2615.0 412.147949 21307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123303 PEPMASS=176.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123303 SCANS=20867 57.034142 125681.0 70.029533 900437.0 82.029739 86320.0 82.40583 67531.0 84.045357 2133852.0 88.889977 55393.0 98.024773 8038335.0 115.623444 57982.0 122.133507 57471.0 128.0354 4234119.0 129.032928 55982.0 132.048599 142858.0 176.038742 3076604.0 189.008133 66909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123304 PEPMASS=200.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123304 SCANS=20868 54.750938 7435.0 55.935249 77151.0 56.965321 9943.0 60.097889 8607.0 72.937927 30384.0 73.940033 8311.0 89.940353 10192.0 90.947731 8182.0 104.268127 10966.0 107.95079 8816.0 125.744888 8010.0 128.950989 52905.0 135.945694 32116.0 146.961517 52713.0 153.956177 10141.0 158.960892 13085.0 172.039932 9327.0 176.981049 282779.0 181.071228 19568.0 183.631119 7907.0 192.788284 7879.0 194.990387 55152.0 199.996704 133275.0 200.03508 193036.0 200.163925 9430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123305 PEPMASS=178.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123305 SCANS=20869 52.48555 4082.0 54.03463 7461.0 55.935329 4094.0 56.050259 401242.0 57.034328 19889.0 61.011429 431050.0 65.679321 4131.0 73.034988 3991.0 74.024406 29691.0 74.060753 32695.0 82.385696 5457.0 84.045059 582062.0 87.026978 37534.0 88.02211 48056.0 90.94883 4109.0 102.055519 85694.0 104.053383 434672.0 119.521072 3609.0 126.014427 5279.0 130.050095 387204.0 133.032074 193178.0 136.195114 4641.0 150.058502 120094.0 178.030121 5816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123306 PEPMASS=353.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123306 SCANS=20870 52.437809 2321.0 66.743088 2342.0 73.955368 2247.0 84.045387 3137.0 92.379082 2524.0 98.024529 19991.0 104.282822 2446.0 128.035248 12700.0 157.967316 2160.0 162.46962 2092.0 167.254868 2326.0 176.038742 71233.0 258.405151 2547.0 337.879425 2805.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123307 PEPMASS=490.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=YBTQSTYLPJQIMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123307 SCANS=20871 66.748482 3067.0 66.820763 2483.0 76.872612 2487.0 82.408478 2564.0 96.269142 2680.0 116.050972 17649.0 126.011421 23982.0 128.05072 34785.0 130.066162 29421.0 144.045441 49308.0 156.04541 3039.0 158.047882 13508.0 158.061096 40830.0 172.04097 2707.0 176.072678 4709.0 182.049057 2404.0 184.04039 13730.0 193.599197 2499.0 202.050751 3430.0 211.071823 4567.0 247.123825 17226.0 261.102173 9692.0 277.098145 15937.0 311.058899 17333.0 315.969269 2402.0 317.092773 5477.0 323.103851 10391.0 444.11145 271739.0 459.17334 3416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123308 PEPMASS=444.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=YBTQSTYLPJQIMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123308 SCANS=20872 52.646301 2703.0 60.544819 3307.0 64.319817 2757.0 88.506653 3254.0 92.050102 11969.0 92.385551 3312.0 102.034393 6086.0 104.050148 5476.0 104.298279 4479.0 106.892029 3228.0 115.055321 30604.0 116.050362 148403.0 118.02919 4302.0 126.011261 160551.0 128.050262 300092.0 130.065872 254696.0 131.037216 3401.0 132.045044 20134.0 134.235031 3425.0 142.029541 15190.0 142.065231 29813.0 143.060623 20771.0 144.045135 494066.0 144.0811 10929.0 145.076584 5403.0 146.024887 7453.0 146.060715 14434.0 147.044846 3265.0 148.076614 4795.0 151.991272 3560.0 156.045166 47491.0 156.068558 14578.0 157.052597 3667.0 158.04776 82607.0 158.06073 410813.0 160.040115 30635.0 166.005737 3606.0 167.060715 20272.0 168.021561 14964.0 169.077164 31925.0 172.0401 57867.0 174.055969 14838.0 176.071457 38301.0 182.048294 6562.0 184.039993 110673.0 186.056778 5219.0 202.050735 48902.0 209.588821 6697.0 228.028275 3352.0 231.092758 35268.0 232.10022 15255.0 236.680771 3054.0 243.093704 11543.0 245.107574 25272.0 247.123779 307557.0 248.106339 3293.0 249.102097 6049.0 257.526764 2872.0 261.101898 46323.0 263.118774 27108.0 274.084869 3642.0 277.09787 114405.0 291.1138 105158.0 293.094147 14499.0 311.059082 705129.0 317.092804 101146.0 323.103424 281521.0 355.04718 3945.0 444.111877 845767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123309 PEPMASS=446.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=YBTQSTYLPJQIMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123309 SCANS=20873 53.567581 2527.0 56.417149 2675.0 65.039078 33273.0 65.042633 3730.0 65.987556 2521.0 82.028862 24541.0 82.396187 3241.0 91.054382 1793677.0 92.373444 3412.0 128.049316 21128.0 130.06514 5426.0 146.060837 3155.0 156.045609 3559.0 180.080811 70896.0 192.080765 6418.0 194.096283 12935.0 195.897644 2875.0 199.049606 11418.0 204.081085 26307.0 205.089264 3790.0 206.059875 14258.0 206.096146 3070.0 217.088715 47408.0 218.096298 250104.0 232.075363 28625.0 233.10701 53209.0 235.087738 5236.0 261.101501 30153.0 279.111603 15146.0 291.112305 134054.0 308.701965 3225.0 310.087738 3163.0 319.107269 1141769.0 332.138977 21005.0 405.046051 5533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123310 PEPMASS=468.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(O)=NCc2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-10-12-19(13-11-18)28-23(30)16-29-22-9-5-4-8-20(22)21(14-24(29)31)25(32)27-15-17-6-2-1-3-7-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=YBTQSTYLPJQIMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123310 SCANS=20874 65.039047 5835.0 71.952103 5496.0 76.712868 2393.0 81.067398 3090.0 91.054352 328668.0 92.057732 6457.0 92.370949 3246.0 99.242088 2927.0 104.052917 35011.0 104.277496 2556.0 111.209442 2392.0 131.060333 17232.0 153.43924 2823.0 165.054825 3183.0 166.632782 3420.0 177.995239 2908.0 180.080872 4056.0 189.033279 10378.0 194.096375 152125.0 195.099625 6192.0 207.044281 32415.0 216.032364 2974.0 218.095825 28212.0 219.095856 2439.0 220.027481 11122.0 225.054474 16235.0 227.418854 3544.0 233.10817 4513.0 234.042984 22806.0 236.118118 26362.0 252.054581 4494.0 261.102173 5912.0 278.085663 13868.0 280.10791 37253.0 291.112579 37602.0 292.07486 31164.0 292.110504 4722.0 305.095062 10760.0 307.074677 19255.0 308.518341 3151.0 310.085907 67968.0 319.109528 34298.0 325.08548 6775.0 328.096039 5912.0 332.139771 3787.0 333.10025 10845.0 337.096649 5230.0 353.081085 11606.0 361.09613 3741.0 371.168121 2885.0 423.119354 5665.0 423.609558 24993.0 425.613708 3497.0 432.615326 30224.0 433.116241 4441.0 444.121582 6329.0 444.62558 4974.0 447.609985 213868.0 448.111237 46704.0 456.615509 93933.0 457.116913 12912.0 468.108063 1354314.0 468.622711 11816.0 502.084076 10743.0 509.135651 22469.0 520.091675 4337.0 566.415344 3269.0 616.095459 3542.0 719.184387 13668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123311 PEPMASS=243.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=piceatannol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123311 SCANS=20875 60.53809 2986.0 64.93029 3073.0 81.034332 5215.0 82.399567 2714.0 82.766953 2401.0 85.882988 2569.0 92.379387 3682.0 93.034683 4073.0 107.05024 15848.0 109.029518 18864.0 113.713676 2743.0 115.055618 3278.0 118.966301 95270.0 119.481918 2492.0 121.029213 10325.0 123.008873 3771.0 129.070694 20436.0 130.042679 3344.0 131.050415 17692.0 133.029556 17961.0 134.036789 2998.0 135.045288 47036.0 137.024078 3384.0 141.070709 6053.0 143.050217 37048.0 143.085556 3423.0 145.06604 13401.0 146.867294 2820.0 146.961212 442495.0 147.045181 3070.0 147.081421 6026.0 148.956406 4658.0 153.070618 4336.0 155.050812 3297.0 155.087387 3261.0 156.058105 6725.0 157.065979 50929.0 158.037369 18518.0 159.045197 702171.0 161.024185 47933.0 171.045242 16004.0 171.081696 22899.0 172.052811 27705.0 173.060822 153823.0 174.9561 414001.0 175.07634 164119.0 180.057846 6554.0 181.065948 46378.0 183.045105 47913.0 184.053436 15906.0 185.024017 4010.0 185.060486 37641.0 187.076111 11811.0 196.053513 4349.0 197.060654 36532.0 198.067993 27048.0 199.040848 12407.0 199.07634 149789.0 200.048386 34380.0 201.055771 561411.0 204.042633 13698.0 213.055069 4797.0 214.063065 3384.0 215.07106 29319.0 224.048538 6204.0 225.055878 103513.0 228.04277 6281.0 230.061142 3091.0 241.050674 17245.0 243.066269 1978966.0 357.77417 2694.0 399.493988 3180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123312 PEPMASS=245.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piceatannol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123312 SCANS=20876 53.039028 18355.0 55.018372 22311.0 65.038963 5323.0 67.054893 3731.0 68.997498 49694.0 69.10743 3004.0 71.013077 17815.0 77.830063 2428.0 79.054543 49854.0 81.033813 39191.0 89.038773 10656.0 91.05423 10857.0 92.368553 3331.0 93.227303 2811.0 95.049232 11957.0 103.054222 3347.0 107.049187 854789.0 109.028511 73350.0 110.036278 11598.0 111.044212 34232.0 115.053963 12895.0 117.033493 5588.0 121.028526 38927.0 123.04409 113024.0 128.06189 38582.0 129.069794 68135.0 131.049026 12522.0 131.08577 16109.0 133.028442 12423.0 134.036301 32112.0 135.044083 507481.0 136.051926 212405.0 137.023315 6199.0 137.059616 33293.0 139.03949 4105.0 141.070312 5093.0 143.049133 16185.0 143.085556 37632.0 145.066177 2940.0 146.887451 2896.0 147.043488 4204.0 149.022964 10415.0 152.061996 43577.0 153.069809 196666.0 154.615509 2600.0 157.064789 70508.0 159.080658 4086.0 160.051147 3518.0 161.060242 40622.0 169.064728 13422.0 171.044357 3488.0 171.080658 72779.0 173.060074 5881.0 174.064133 3012.0 175.075485 3959.0 181.064743 285251.0 182.071045 11578.0 184.051895 19407.0 185.05896 20561.0 187.03981 5014.0 197.059799 13370.0 198.065918 11664.0 199.075317 255008.0 203.070114 5202.0 209.058792 37850.0 210.066757 5459.0 213.054398 3173.0 214.436844 3051.0 217.084702 3385.0 226.061874 2665.0 227.069992 73066.0 228.076996 4220.0 245.080643 1081150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123313 PEPMASS=487.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=piceatannol CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123313 SCANS=20877 54.327412 2449.0 58.115292 2506.0 71.523308 2657.0 81.956802 2489.0 82.395714 2394.0 92.374283 2367.0 159.045364 20104.0 173.060654 3493.0 175.076569 3612.0 183.045532 2813.0 199.076233 4511.0 201.055618 16967.0 210.597549 4056.0 243.066238 99738.0 267.577301 2754.0 437.346985 2543.0 440.097321 2569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123314 PEPMASS=244.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=piceatannol CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1 INCHI=InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ INCHIAUX=CDRPUGZCRXZLFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123314 SCANS=20878 67.215172 2367.0 70.131844 1863.0 157.064713 3178.0 160.052246 2912.0 161.059235 2239.0 169.064301 4083.0 169.528717 2271.0 170.070053 10801.0 173.059479 40487.0 181.064362 10117.0 187.039505 2258.0 197.059753 22787.0 198.06636 43492.0 199.076279 2825.0 201.055084 2520.0 209.059479 9483.0 215.069595 11807.0 216.07338 5000.0 225.054504 4567.0 226.061417 23005.0 227.069443 14939.0 243.065628 14668.0 244.072449 125383.0 324.933197 2405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123315 PEPMASS=231.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydrocostus lactone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 INCHI=InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 INCHIAUX=NETSQGRTUNRXEO-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123315 SCANS=20879 53.039108 3867.0 55.01812 3066.0 55.05463 21685.0 67.054398 16388.0 69.070007 10136.0 72.234787 2651.0 79.054443 30212.0 81.070053 68754.0 91.048088 3632.0 91.054253 75927.0 92.385437 2587.0 93.069847 49676.0 95.085564 24017.0 97.065208 2696.0 103.053741 4022.0 104.291603 2703.0 105.069817 110986.0 107.04892 2429.0 107.085487 20074.0 112.084671 2590.0 115.054367 12987.0 116.062042 3790.0 117.06974 45921.0 118.664864 2458.0 119.085342 65829.0 121.064407 5721.0 128.061676 46182.0 129.069656 100061.0 130.077377 18473.0 131.085388 147895.0 133.064651 4840.0 133.100861 12174.0 135.044357 3183.0 137.059082 2911.0 141.069824 9972.0 142.077347 36503.0 143.085388 210101.0 144.093094 14087.0 145.064438 2918.0 145.101028 96995.0 146.108368 3471.0 147.080063 19733.0 149.059967 5941.0 151.075211 10004.0 155.08519 21800.0 156.093231 20029.0 157.064621 40292.0 157.101013 112418.0 159.116714 57296.0 161.059387 5035.0 161.097504 4307.0 165.069183 23273.0 167.085464 10593.0 169.101044 4232.0 170.108887 19422.0 171.079849 31242.0 171.117371 9102.0 175.075089 38854.0 180.093018 23670.0 183.116013 5361.0 185.132202 334663.0 187.147476 35075.0 189.090393 27522.0 195.116699 52226.0 203.106155 3947.0 203.142685 16472.0 205.414429 2602.0 213.126984 59202.0 231.137543 322136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123316 PEPMASS=213.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydrocostus lactone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12 INCHI=InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1 INCHIAUX=NETSQGRTUNRXEO-XUXIUFHCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123316 SCANS=20880 50.511101 2573.0 51.54213 2253.0 53.311901 2228.0 55.0182 14466.0 55.054649 21373.0 57.03389 3024.0 58.577721 2222.0 59.168591 2117.0 65.038918 2162.0 67.054543 9222.0 69.033707 19671.0 71.049423 4552.0 73.832024 2990.0 73.911636 2125.0 79.054382 4695.0 81.069862 5336.0 88.075684 13029.0 91.054024 13186.0 92.378906 2988.0 93.069656 13619.0 103.053833 4603.0 104.284233 3168.0 105.062714 3614.0 105.06971 70234.0 109.43119 2393.0 115.0541 4038.0 115.780357 2196.0 115.938904 2602.0 117.069679 12597.0 119.049088 3994.0 119.085327 48148.0 121.065514 2918.0 127.054893 2891.0 128.051987 4879.0 128.061859 80931.0 129.069901 62683.0 130.078323 3336.0 131.085373 22584.0 141.069809 20432.0 142.06601 4526.0 142.07753 81702.0 143.085342 243369.0 144.093079 3762.0 145.064514 15309.0 145.100677 30884.0 152.061279 2806.0 153.070023 27954.0 154.077393 12793.0 155.070892 4697.0 155.085281 163713.0 156.093094 46962.0 157.064758 62104.0 157.100967 164514.0 157.115692 5318.0 158.071976 5227.0 158.73558 2647.0 159.080399 28648.0 159.116257 15112.0 165.069641 267511.0 166.077682 12061.0 167.085236 52785.0 168.092743 5771.0 169.100952 78612.0 170.108414 20482.0 171.0802 108930.0 171.115768 21734.0 172.087677 4929.0 178.077057 14029.0 179.085068 48473.0 180.093033 283312.0 183.080078 13095.0 183.116501 4210.0 184.087021 3070.0 185.095688 27414.0 185.132034 68942.0 193.100357 11672.0 195.116516 495989.0 198.103439 16131.0 213.127014 428223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123317 PEPMASS=810.427 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Protoveratrine B CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O INCHI=InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20?,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37?,38+,39+,40-,41-/m0/s1 INCHIAUX=BFLXOMFFVWQPAZ-FUPIGGFESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123317 SCANS=20881 57.07032 288306.0 66.708267 4703.0 67.054604 11102.0 68.049789 11177.0 69.033867 9698.0 69.070297 29486.0 70.065552 31398.0 71.04966 12564.0 77.646683 4796.0 77.670937 4725.0 79.054649 26568.0 80.049797 11912.0 81.070213 60144.0 82.065613 36262.0 84.081017 28780.0 89.05999 20597.0 91.054413 24759.0 93.057213 5174.0 93.069992 26427.0 94.065353 28421.0 95.073334 8652.0 95.085609 8671.0 96.080757 79980.0 98.096428 221678.0 105.06987 33990.0 107.048721 5109.0 107.07325 8381.0 107.085449 20297.0 108.080818 29737.0 109.064522 48572.0 109.088692 9307.0 110.096413 115956.0 111.079941 5261.0 111.104172 20798.0 112.112053 186994.0 117.069687 7273.0 119.085693 24451.0 120.08078 21547.0 121.065063 20423.0 122.096581 28908.0 123.080658 6398.0 124.112038 200461.0 125.119713 47923.0 126.127617 76461.0 129.070206 11360.0 131.08577 26268.0 132.080978 24430.0 133.064911 9173.0 133.101151 7386.0 134.096664 34351.0 136.112 126564.0 137.119736 7077.0 138.127655 507027.0 139.135788 24494.0 140.107666 10577.0 141.069626 5241.0 142.122833 28001.0 143.085785 30203.0 144.080994 19521.0 145.065277 5651.0 145.100739 10860.0 146.096588 40844.0 147.080475 29484.0 147.104294 37383.0 148.111893 169556.0 149.119263 35835.0 150.127579 123675.0 151.076462 5941.0 152.107224 18292.0 152.144073 5879.0 154.122421 196892.0 155.085815 11170.0 157.06424 8630.0 157.101562 20541.0 158.096909 9198.0 159.080826 29930.0 160.111725 54824.0 161.096863 10487.0 161.119919 56335.0 162.127548 595047.0 163.135208 81344.0 164.108612 18908.0 164.14325 320235.0 166.12262 91752.0 169.10144 21842.0 171.08107 27214.0 171.118378 7054.0 172.112625 8987.0 173.096359 22508.0 173.119919 9072.0 174.127701 97511.0 175.07637 8123.0 175.135071 51666.0 176.107208 18998.0 176.143295 163542.0 177.114471 10425.0 177.151077 10296.0 178.078979 7402.0 178.122772 60890.0 178.159698 8280.0 179.084869 6095.0 180.090469 5539.0 180.139175 8093.0 181.101181 11503.0 183.081024 5176.0 183.11731 6379.0 185.096313 24894.0 185.119644 7156.0 186.127502 62404.0 187.112778 6687.0 187.135498 6525.0 188.108246 7376.0 188.143127 159217.0 189.092117 7366.0 189.15065 7066.0 190.122208 139800.0 190.15863 78825.0 191.130188 37383.0 192.138123 167739.0 192.175583 23690.0 193.102203 20112.0 193.146027 9392.0 194.15358 36406.0 195.117493 8348.0 197.096512 33160.0 199.115082 12365.0 199.136307 31376.0 200.109451 5166.0 200.142944 93685.0 201.150681 54064.0 202.122681 33701.0 202.158401 45496.0 203.132141 5998.0 204.138046 85794.0 206.153839 44443.0 207.117111 9325.0 209.095856 10926.0 211.112854 10978.0 211.134308 7041.0 212.143066 8311.0 213.150894 9317.0 214.123718 9575.0 214.159363 23770.0 216.138733 29777.0 216.174942 25787.0 218.153244 55123.0 220.169418 115334.0 221.096283 9211.0 221.133347 9035.0 223.112228 21081.0 225.128021 8486.0 226.16037 20134.0 228.13797 88431.0 229.146317 9635.0 230.154419 31874.0 232.133682 8507.0 232.1698 29405.0 234.185349 8697.0 235.112366 19511.0 237.12735 7568.0 238.158905 6764.0 239.106583 6937.0 240.140884 7310.0 240.175995 7174.0 242.154266 23058.0 244.133026 8893.0 244.169724 34368.0 246.149872 41262.0 246.183701 5938.0 248.16539 10221.0 249.127777 18625.0 250.157745 8352.0 252.174713 6746.0 254.188141 6205.0 258.185608 5982.0 260.164886 37208.0 262.152771 5912.0 262.181335 33127.0 264.158508 75178.0 265.123657 6854.0 266.154144 7729.0 268.170105 23070.0 270.150085 8164.0 270.184723 11423.0 272.167206 7259.0 272.200958 10304.0 274.181213 9184.0 280.170044 10429.0 280.203674 6852.0 282.150665 6248.0 282.184052 12434.0 284.164429 7605.0 286.181702 83260.0 288.197479 9171.0 290.187378 6456.0 292.171082 18183.0 294.185577 7620.0 298.180511 33244.0 300.199524 36308.0 301.183441 7968.0 302.18222 7378.0 304.189362 46302.0 310.17868 25392.0 310.213867 13430.0 311.187347 7376.0 312.19632 28466.0 314.189972 24376.0 315.197601 20500.0 316.197571 32764.0 317.216797 7418.0 318.218292 8296.0 319.192871 10387.0 320.195801 7308.0 322.216583 19830.0 324.232544 18298.0 326.175415 7368.0 328.190369 76084.0 330.209869 24904.0 331.192871 8778.0 332.199524 50991.0 333.2099 9647.0 334.215454 102534.0 336.233307 22673.0 338.209137 7334.0 340.229218 17258.0 342.209015 8105.0 344.187164 23241.0 344.235443 5848.0 346.20108 78780.0 348.194336 7507.0 350.208466 79038.0 352.227051 91032.0 352.270355 6364.0 356.201141 7379.0 357.207245 19337.0 358.215393 7084.0 360.219696 35657.0 362.244598 20853.0 364.22702 20245.0 366.245331 21333.0 368.222382 48409.0 372.232239 36768.0 374.210999 24871.0 374.254028 8717.0 375.219574 6647.0 376.226318 34998.0 380.259308 33462.0 382.231781 5631.0 384.194031 7702.0 385.204468 7436.0 386.211517 7882.0 388.203857 35761.0 390.242554 120381.0 392.216125 23512.0 392.261475 29453.0 394.239471 28249.0 396.255066 6333.0 400.225311 43344.0 402.249268 11491.0 403.213043 22163.0 404.216766 44411.0 406.259216 168693.0 408.252441 212251.0 410.274933 36186.0 414.266937 10350.0 416.237122 5402.0 418.235809 168189.0 420.261047 53971.0 422.230682 20477.0 424.285065 6230.0 426.262878 99702.0 430.257446 20058.0 436.247009 402724.0 438.267456 50911.0 446.253845 11501.0 448.267273 6443.0 450.264954 11613.0 452.280426 26581.0 453.279907 6002.0 454.260193 198326.0 460.250122 18322.0 463.233887 5860.0 468.274902 12175.0 470.29184 54690.0 472.265289 48644.0 474.286926 12000.0 478.257782 69490.0 480.27832 44260.0 484.304932 33642.0 486.284363 5943.0 490.202057 11946.0 490.279694 306719.0 492.303772 19508.0 494.251923 20681.0 494.330231 5794.0 496.267731 166027.0 498.287384 31707.0 506.285034 6950.0 510.321655 38669.0 512.343933 42916.0 514.279968 202723.0 520.301514 25266.0 522.322205 39266.0 524.30011 11008.0 528.33075 25815.0 534.284058 7479.0 538.320129 133550.0 540.335388 180067.0 544.328674 6215.0 552.296082 36574.0 556.289978 240848.0 570.324402 24404.0 572.35376 20040.0 574.299316 99007.0 580.322998 11925.0 582.340332 36617.0 588.319641 6035.0 590.327087 18629.0 598.337158 145093.0 600.353088 47533.0 612.317444 10962.0 616.346985 139121.0 630.333862 20952.0 634.360291 9559.0 640.349182 21415.0 642.371887 17353.0 648.338318 10793.0 654.354004 6322.0 658.3573 599685.0 672.367432 30463.0 676.367554 251996.0 690.35675 11790.0 708.363708 9704.0 714.38324 23479.0 732.394531 60156.0 750.404358 41882.0 774.405396 31537.0 792.415466 600611.0 810.425781 4753396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123318 PEPMASS=854.418 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Protoveratrine B CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O INCHI=InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20?,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37?,38+,39+,40-,41-/m0/s1 INCHIAUX=BFLXOMFFVWQPAZ-FUPIGGFESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123318 SCANS=20882 66.751846 4641.0 71.013443 302660.0 85.063812 4011.0 87.00853 254674.0 87.044853 32841.0 89.02404 20052.0 101.060699 31404.0 104.300003 4888.0 127.323448 3391.0 130.271744 4001.0 133.050552 1494904.0 140.86203 4058.0 149.231033 3984.0 212.190811 3961.0 341.866638 3947.0 396.23938 4873.0 418.198792 4594.0 452.242767 34540.0 470.261414 4427.0 568.292725 52869.0 586.302368 25463.0 727.581665 3851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123319 PEPMASS=832.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Protoveratrine B CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O INCHI=InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20?,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37?,38+,39+,40-,41-/m0/s1 INCHIAUX=BFLXOMFFVWQPAZ-FUPIGGFESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123319 SCANS=20883 59.682999 3329.0 69.849564 3565.0 94.945763 3292.0 96.080589 4408.0 98.096184 17436.0 109.941307 4091.0 110.09639 4825.0 112.111778 34269.0 124.112068 20468.0 136.111664 5769.0 138.127548 33920.0 146.410553 3368.0 148.111938 6446.0 150.127594 17398.0 154.122757 49310.0 154.761581 3468.0 157.047073 6603.0 159.079437 3928.0 162.127319 55536.0 162.139954 4154.0 163.136169 7257.0 164.143066 35828.0 167.982727 4164.0 190.122955 6361.0 192.137833 16757.0 193.100159 4917.0 204.138123 5896.0 316.206268 5205.0 334.216278 18400.0 352.225311 39073.0 368.220154 22677.0 382.236542 4126.0 390.241547 7772.0 394.235931 4885.0 408.253937 25440.0 426.260834 4432.0 436.243866 34380.0 454.298859 117390.0 478.260284 6064.0 496.2659 32692.0 510.321747 17177.0 514.275391 5314.0 538.317566 18311.0 550.315369 4168.0 556.302612 6074.0 578.273315 15026.0 598.334778 61003.0 698.351624 16923.0 832.407654 849282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123320 PEPMASS=844.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Protoveratrine B CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O INCHI=InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20?,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37?,38+,39+,40-,41-/m0/s1 INCHIAUX=BFLXOMFFVWQPAZ-FUPIGGFESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123320 SCANS=20884 65.936142 3551.0 68.64032 4725.0 133.051041 7701.0 155.918991 3035.0 185.40979 4165.0 239.447495 3082.0 279.622437 3223.0 287.79422 4170.0 336.739227 4723.0 346.86322 3647.0 662.195496 3517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123321 PEPMASS=374.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindole-3-carboxyla te CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO4/c1-13-19(20(24)26-10-9-25-2)16-11-15(23)7-8-18(16)22(13)12-14-5-3-4-6-17(14)21/h3-8,11,23H,9-10,12H2,1-2H3 INCHIAUX=OSAAEZIFKNODQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123321 SCANS=20885 59.049641 2538.0 62.24802 2650.0 73.955406 3124.0 76.098923 2762.0 87.582962 2744.0 89.038803 21943.0 98.999443 6275.0 104.291283 3187.0 125.01532 2481972.0 135.675308 3009.0 136.216843 3659.0 138.100143 2526.0 144.67218 2654.0 157.985123 2634.0 166.041763 15314.0 173.047119 17614.0 173.23262 2648.0 186.055222 12295.0 196.27626 2659.0 217.073639 12935.0 226.040527 2840.0 234.091568 5394.0 270.067566 73260.0 298.062683 1259160.0 342.089264 3429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123322 PEPMASS=396.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[(2-chlorophenyl)methyl]-5-hydroxy-2-methylindole-3-carboxyla te CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H20ClNO4/c1-13-19(20(24)26-10-9-25-2)16-11-15(23)7-8-18(16)22(13)12-14-5-3-4-6-17(14)21/h3-8,11,23H,9-10,12H2,1-2H3 INCHIAUX=OSAAEZIFKNODQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123322 SCANS=20886 57.95166 2449.0 70.461632 2391.0 106.954758 2573.0 125.015404 2378.0 146.478394 2499.0 158.237198 2291.0 267.018463 2806.0 396.096741 424037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123323 PEPMASS=498.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-1-(naphthylmethyl)-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indolin- 2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C30H27NO6/c1-35-26-15-21(16-27(36-2)28(26)37-3)25(32)17-30(34)23-13-6-7-14-24(23)31(29(30)33)18-20-11-8-10-19-9-4-5-12-22(19)20/h4-16,34H,17-18H2,1-3H3 INCHIAUX=NQUADVBAWMQDCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123323 SCANS=20887 53.03912 28518.0 54.32922 2779.0 55.05471 2895.0 62.374069 2401.0 65.038963 12380.0 68.026062 3189.0 75.044434 3734.0 79.05455 63221.0 81.03363 38841.0 81.069992 25583.0 82.406288 2631.0 83.04924 4177.0 85.027863 2886.0 94.041367 5744.0 95.049202 14002.0 96.056953 22818.0 105.045769 3011.0 108.056824 6689.0 109.028282 5318.0 109.064911 40957.0 111.080269 4678.0 113.023247 5584.0 113.059608 5776.0 115.053864 4465.0 121.02845 11889.0 122.036133 39742.0 124.051697 63030.0 128.046875 12023.0 137.023376 16245.0 139.075272 100467.0 140.019547 2911.0 141.018173 11452.0 141.069763 234338.0 147.556488 2540.0 151.038498 25340.0 152.046677 140783.0 156.041763 22960.0 169.085052 3621.0 184.036835 10827.0 185.080734 4730.0 195.065079 1004035.0 211.096451 4492.0 219.705368 3192.0 407.216064 2768.0 420.695465 2819.0 446.741882 3032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123324 PEPMASS=520.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-hydroxy-1-(naphthylmethyl)-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]indolin- 2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C30H27NO6/c1-35-26-15-21(16-27(36-2)28(26)37-3)25(32)17-30(34)23-13-6-7-14-24(23)31(29(30)33)18-20-11-8-10-19-9-4-5-12-22(19)20/h4-16,34H,17-18H2,1-3H3 INCHIAUX=NQUADVBAWMQDCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123324 SCANS=20888 66.151756 2566.0 115.616547 3307.0 141.069672 6797.0 233.076797 13203.0 310.083191 1333264.0 311.223846 2820.0 320.633667 2869.0 328.093781 16130.0 331.168915 2949.0 332.115448 2988.0 336.020081 3143.0 351.109711 62774.0 520.172363 638868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123325 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-{2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yloxy}acetat e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)COc1ccc2c(c1)OC(=Cc1ccc(OC)cc1)C2=O INCHI=InChI=1S/C19H16O6/c1-22-13-5-3-12(4-6-13)9-17-19(21)15-8-7-14(10-16(15)25-17)24-11-18(20)23-2/h3-10H,11H2,1-2H3/b17-9- INCHIAUX=UQDUTJMYOZHYDZ-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123325 SCANS=20889 63.02327 4234.0 79.054283 5359.0 81.070236 3297.0 91.054451 24911.0 92.535233 3048.0 93.033524 3939.0 103.054039 6211.0 105.069832 5754.0 107.0121 22124.0 107.049133 67106.0 108.020477 154524.0 118.041229 77255.0 119.012283 6885.0 119.048958 3569.0 121.06443 6952.0 131.049347 6806.0 132.056885 21466.0 133.028458 25786.0 133.038162 2803.0 133.064682 60709.0 134.035934 12337.0 135.043732 19596.0 141.069794 36719.0 148.051437 56291.0 149.023163 22595.0 151.038971 3818.0 152.062012 6402.0 153.069702 17233.0 154.077316 16978.0 157.063766 5172.0 162.030533 29618.0 165.069427 37874.0 166.077789 14464.0 167.034225 3784.0 167.085266 13223.0 169.064651 120705.0 169.100632 5351.0 172.052277 6897.0 179.085617 3949.0 180.041489 21865.0 180.056717 6176.0 181.064423 36617.0 182.072662 48696.0 183.080429 25661.0 184.088531 40488.0 195.079712 28840.0 196.050476 4980.0 197.059784 120188.0 197.095657 135352.0 198.065674 3826.0 199.075165 4946.0 207.045731 3431.0 208.052322 33837.0 209.041229 70696.0 209.060471 26426.0 210.067383 12191.0 211.07515 40083.0 212.082825 80333.0 222.066406 5841.0 223.075378 4523.0 224.046875 7062.0 224.083038 5294.0 225.054382 124313.0 225.09166 18097.0 226.045807 44038.0 235.059265 19316.0 236.045441 30822.0 237.053558 33584.0 238.061111 6186.0 239.069855 103944.0 240.077667 526473.0 249.055939 4685.0 250.062057 3980.0 251.069183 5918.0 252.042191 13460.0 253.049164 687965.0 255.065292 6480.0 267.064758 49508.0 268.07251 1140050.0 269.079834 25570.0 281.080536 40745.0 283.095917 4304.0 285.111267 59181.0 297.076141 34379.0 298.081787 32277.0 309.074554 102002.0 325.069763 81177.0 326.078735 30025.0 341.10141 2448443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123326 PEPMASS=481.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3-chlorophenyl)-N-[7-(4-fluorophenyl)-2,4,6-trioxo-3-(trifluoromethyl)(3,5,7- trihydro-5,7-diazaindol-3-yl)]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccc(F)cc1)N=C(O)C2(N=C(O)c1cccc(Cl)c1)C(F)(F)F INCHI=InChI=1S/C20H11ClF4N4O4/c21-10-3-1-2-9(8-10)15(30)28-19(20(23,24)25)13-14(26-17(19)32)29(18(33)27-16(13)31)12-6-4-11(22)5-7-12/h1-8H,(H,26,32)(H,28,30)(H,27,31,33) INCHIAUX=DFUUOIAMSLOLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123326 SCANS=20890 62.884449 3031.0 65.998093 18721.0 66.322807 2957.0 68.995369 12411.0 82.721802 2813.0 85.450706 3446.0 92.995583 60698.0 100.000313 15247.0 104.308022 3798.0 108.990677 45692.0 115.030212 3004.0 118.681358 3835.0 120.006577 12518.0 133.001877 34650.0 134.927292 3442.0 135.036499 1720788.0 137.134811 3121.0 154.006531 16729.0 159.036194 7489.0 160.996933 208428.0 163.996414 4102.0 169.02124 31949.0 178.007431 6386.0 188.008377 6123.0 188.991989 230031.0 189.024384 5485.0 202.028976 3251.0 203.027344 3675.0 209.033707 6085.0 214.028275 3873.0 217.021881 65136.0 227.022018 4102.0 234.027557 4074.0 236.05162 3647.0 237.028229 121705.0 237.054932 4420.0 250.021606 3998.0 255.018906 191174.0 257.034668 77333.0 262.024078 15036.0 272.0289 35002.0 280.993103 8077.0 281.021851 45002.0 282.029663 227148.0 283.013641 140254.0 298.024292 20152.0 300.03949 13998.0 300.999207 45421.0 326.019745 2021710.0 344.00531 43320.0 368.025146 4424.0 418.020447 24735.0 438.027466 229482.0 481.033325 587343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123327 PEPMASS=483.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3-chlorophenyl)-N-[7-(4-fluorophenyl)-2,4,6-trioxo-3-(trifluoromethyl)(3,5,7- trihydro-5,7-diazaindol-3-yl)]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccc(F)cc1)N=C(O)C2(N=C(O)c1cccc(Cl)c1)C(F)(F)F INCHI=InChI=1S/C20H11ClF4N4O4/c21-10-3-1-2-9(8-10)15(30)28-19(20(23,24)25)13-14(26-17(19)32)29(18(33)27-16(13)31)12-6-4-11(22)5-7-12/h1-8H,(H,26,32)(H,28,30)(H,27,31,33) INCHIAUX=DFUUOIAMSLOLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123327 SCANS=20891 50.015591 33413.0 51.023479 130432.0 51.55999 2745.0 53.002838 3652.0 55.018341 18165.0 62.963879 4126.0 69.583733 3277.0 73.391983 3518.0 74.015427 4573.0 75.023193 36730.0 77.193916 3452.0 79.018066 39459.0 82.404404 3315.0 85.976196 2878.0 86.999847 322202.0 88.978981 4362.0 91.276199 3139.0 92.064842 3198.0 104.295563 3213.0 110.999443 15311.0 111.044159 14670.0 113.015167 33983.0 114.994667 28717.0 128.999268 4107.0 129.010147 129922.0 138.994553 2758128.0 139.00502 146972.0 148.019241 3646.0 156.021042 324733.0 157.006409 3801.0 171.035141 26566.0 182.040955 18469.0 185.031158 7011.0 185.409149 4941.0 189.045883 84050.0 190.03244 6933.0 207.036346 5356.0 209.03186 121508.0 215.024719 4192.0 217.020889 12305.0 223.023911 22725.0 233.035706 16525.0 235.032227 6974.0 237.026825 585534.0 255.037643 4731.0 261.030304 222661.0 265.021606 355256.0 285.027161 17217.0 328.033508 1070242.0 331.162598 4052.0 482.96814 4892.0 483.047363 142301.0 505.922729 3520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123328 PEPMASS=505.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3-chlorophenyl)-N-[7-(4-fluorophenyl)-2,4,6-trioxo-3-(trifluoromethyl)(3,5,7- trihydro-5,7-diazaindol-3-yl)]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c2c(n1-c1ccc(F)cc1)N=C(O)C2(N=C(O)c1cccc(Cl)c1)C(F)(F)F INCHI=InChI=1S/C20H11ClF4N4O4/c21-10-3-1-2-9(8-10)15(30)28-19(20(23,24)25)13-14(26-17(19)32)29(18(33)27-16(13)31)12-6-4-11(22)5-7-12/h1-8H,(H,26,32)(H,28,30)(H,27,31,33) INCHIAUX=DFUUOIAMSLOLPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123328 SCANS=20892 50.053379 2318.0 58.120522 2269.0 58.315521 2255.0 64.150223 2857.0 104.291588 3299.0 136.216324 2881.0 138.994598 11768.0 208.119339 5503.0 208.141464 5431.0 220.526352 2658.0 237.026001 8836.0 254.035294 3364.0 261.033112 4654.0 265.558746 2677.0 328.035278 9529.0 341.515839 2954.0 354.264954 2841.0 373.01355 3779.0 437.618469 2477.0 505.029816 251469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123329 PEPMASS=569.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hypocrellin A CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(O)c5c(=O)c(OC)c6c(c(c1C(C(C)=O)C(C)(O)C6)c23)c54 INCHI=InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,32,35-36H,9H2,1-6H3/t25-,30+/m0/s1 INCHIAUX=URTOHKHBNYPGQJ-SETSBSEESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123329 SCANS=20893 53.648731 2700.0 72.48954 3208.0 74.29821 3855.0 79.21888 3032.0 92.37291 4845.0 92.379272 4360.0 93.112984 3331.0 114.30407 3157.0 127.406868 3114.0 248.600159 3196.0 450.074493 4298.0 497.084229 24447.0 509.119415 3487.0 551.128906 16900.0 554.119263 20163.0 569.14093 3953847.0 587.150391 6617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123330 PEPMASS=547.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hypocrellin A CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(O)c5c(=O)c(OC)c6c(c(c1C(C(C)=O)C(C)(O)C6)c23)c54 INCHI=InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,32,35-36H,9H2,1-6H3/t25-,30+/m0/s1 INCHIAUX=URTOHKHBNYPGQJ-SETSBSEESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123330 SCANS=20894 57.737259 2852.0 69.113731 3372.0 72.688744 3129.0 82.404503 3751.0 87.092812 2963.0 340.069305 4432.0 341.081085 11242.0 343.056335 5385.0 353.0802 4673.0 355.056549 12848.0 356.064911 13589.0 357.077301 3774.0 367.058777 6294.0 368.066101 16117.0 369.076355 31005.0 370.081024 19687.0 371.052582 15599.0 379.057739 12907.0 380.065521 14788.0 381.074249 15400.0 382.040253 4202.0 383.046753 12920.0 383.097992 25055.0 384.06076 13712.0 385.069824 98851.0 386.079285 28284.0 387.087708 7173.0 388.057281 4323.0 393.076447 6126.0 394.085266 5204.0 395.048096 4705.0 396.060333 24844.0 397.068512 66703.0 398.078247 23060.0 399.047821 15929.0 399.094269 4702.0 400.047546 5791.0 400.098724 11517.0 401.060211 13841.0 401.107361 6819.0 407.053223 19926.0 408.061768 6332.0 409.069397 4859.0 410.076477 6695.0 411.08725 48641.0 412.094818 46092.0 413.057434 22130.0 413.102386 33277.0 414.072479 75002.0 415.080322 114836.0 417.059418 19129.0 421.068726 14845.0 422.076385 16859.0 423.08728 6672.0 424.055328 13538.0 425.061188 61057.0 426.10791 4035.0 427.079926 21273.0 428.088074 362284.0 429.096161 316266.0 430.060181 9305.0 431.073853 41830.0 439.080078 87503.0 440.087311 22010.0 441.048401 10635.0 441.09729 20626.0 442.066956 14326.0 443.06778 17784.0 443.111847 38372.0 444.120331 6126.0 453.096039 7418.0 454.105255 6662.0 455.116089 6225.0 456.082703 21392.0 457.090881 198585.0 468.08316 6689.0 471.105743 74159.0 472.114777 7144.0 482.097656 6248.0 483.104614 5386.0 484.078094 3618.0 486.12674 29985.0 487.137787 865941.0 489.123199 6527.0 497.119965 17872.0 529.148621 681289.0 547.065613 5714.0 547.159485 126677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123331 PEPMASS=545.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hypocrellin A CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(O)c5c(=O)c(OC)c6c(c(c1C(C(C)=O)C(C)(O)C6)c23)c54 INCHI=InChI=1S/C30H26O10/c1-10(31)25-24-22-16-11(9-30(25,2)36)28(39-5)26(34)17-12(32)7-14(37-3)19(21(16)17)20-15(38-4)8-13(33)18(23(20)22)27(35)29(24)40-6/h7-8,25,32,35-36H,9H2,1-6H3/t25-,30+/m0/s1 INCHIAUX=URTOHKHBNYPGQJ-SETSBSEESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123331 SCANS=20895 53.305649 2944.0 66.382027 2418.0 78.918709 26794.0 80.937263 2621.0 82.425056 3719.0 94.943062 2563.0 198.194458 2454.0 211.734283 4347.0 220.94426 2871.0 358.045959 4536.0 369.042572 4729.0 372.026917 5347.0 385.034882 3770.0 386.043915 10289.0 397.036194 5853.0 400.020935 5078.0 401.024323 36795.0 411.046265 4912.0 412.059967 3004.0 413.069244 3692.0 414.037079 16853.0 415.04538 44713.0 416.053833 12467.0 419.183411 3027.0 423.049713 10529.0 427.082947 3901.0 429.060364 25825.0 431.073364 3705.0 439.04657 3659.0 440.056091 3633.0 441.058228 3692.0 444.084259 6001.0 455.076416 5449.0 457.054291 28128.0 472.082092 3615.0 473.086426 11186.0 515.096252 11084.0 530.121521 10180.0 545.145386 392603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123332 PEPMASS=188.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methylquinoline-2-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)O)nc2ccccc12 INCHI=InChI=1S/C11H9NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,14) INCHIAUX=QBDSKOATHWHNOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123332 SCANS=20896 54.352459 5319.0 73.937523 6513.0 91.054466 9003.0 92.362091 7717.0 103.054268 99129.0 104.26844 6565.0 115.053833 52390.0 116.049072 7279.0 117.056847 11347.0 117.070107 25613.0 118.06514 36183.0 122.961418 7520.0 128.049164 131236.0 129.057175 6193.0 130.983826 6180.0 132.080673 29401.0 140.04805 6259.0 142.065048 605806.0 143.072678 167616.0 143.084457 9948.0 144.080734 2848448.0 146.059647 147527.0 147.068588 14055.0 155.060226 11598.0 160.075592 3531939.0 164.983505 6996.0 170.060165 61598.0 173.047043 7579.0 175.062943 25594.0 187.062866 13425.0 187.404495 9715.0 188.07045 24392348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123333 PEPMASS=186.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methylquinoline-2-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)O)nc2ccccc12 INCHI=InChI=1S/C11H9NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,14) INCHIAUX=QBDSKOATHWHNOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123333 SCANS=20897 50.0742 1994.0 50.134972 2489.0 66.741158 2348.0 82.395203 2273.0 92.37571 3012.0 103.272697 2240.0 117.928452 3897.0 142.066299 1585776.0 148.764191 2113.0 158.061554 21235.0 186.05603 103604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123334 PEPMASS=210.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methylquinoline-2-carboxylic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C(=O)O)nc2ccccc12 INCHI=InChI=1S/C11H9NO2/c1-7-6-10(11(13)14)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,13,14) INCHIAUX=QBDSKOATHWHNOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123334 SCANS=20898 57.987541 2250.0 62.018841 2804.0 66.252197 1837.0 73.421097 1963.0 105.387657 1879.0 113.437508 2080.0 124.224243 1972.0 124.662666 2157.0 166.062714 215619.0 168.917114 2933.0 186.926987 9054.0 186.966019 2175.0 196.127502 2382.0 210.052414 119809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123335 PEPMASS=376.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FMOC-L-Isoleucine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O INCHI=InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1 INCHIAUX=QXVFEIPAZSXRGM-DJJJIMSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123335 SCANS=20899 50.077339 2689.0 56.252579 2786.0 60.643318 2940.0 66.733788 3770.0 73.943367 3885.0 82.386948 3477.0 84.800323 2818.0 85.027237 2769.0 87.584671 2772.0 108.07811 12617.0 151.695267 3095.0 154.083618 45484.0 178.077591 115203.0 179.085205 380491.0 180.088425 4936.0 198.072937 15094.0 219.077591 52017.0 245.580353 2629.0 262.082825 18213.0 263.067383 1502091.0 304.093201 14634.0 374.267395 6326.0 376.151184 6197774.0 378.049652 4446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123336 PEPMASS=354.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=FMOC-L-Isoleucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O INCHI=InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1 INCHIAUX=QXVFEIPAZSXRGM-DJJJIMSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123336 SCANS=20900 56.965099 4139.0 69.070221 29835.0 72.025902 2177.0 74.023918 37329.0 81.971992 2282.0 86.096542 152999.0 112.075706 3406.0 130.086197 51853.0 132.101761 69436.0 133.229645 2737.0 176.063217 2611.0 177.07222 2710.0 178.077637 216009.0 179.085297 600660.0 216.404831 2337.0 283.07428 3654.0 311.069855 3635.0 339.065125 3087.0 354.08194 30373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123337 PEPMASS=705.318 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=FMOC-L-Isoleucine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O INCHI=InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1 INCHIAUX=QXVFEIPAZSXRGM-DJJJIMSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123337 SCANS=20901 66.034653 3421.0 80.050407 36635.0 90.95623 3628.0 92.370819 4343.0 113.060753 86606.0 127.801758 3389.0 130.087296 2915370.0 156.066589 1045987.0 159.229782 3730.0 165.147705 4568.0 259.867889 3562.0 511.893524 4039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123338 PEPMASS=352.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=FMOC-L-Isoleucine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N=C(O)OCC1c2ccccc2-c2ccccc21)C(=O)O INCHI=InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m0/s1 INCHIAUX=QXVFEIPAZSXRGM-DJJJIMSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123338 SCANS=20902 51.262562 2392.0 52.97818 2225.0 53.757938 2172.0 56.785179 2170.0 59.367279 2357.0 70.553932 2221.0 88.417587 2232.0 93.275291 2270.0 104.982582 2262.0 113.061333 5169.0 130.087463 159819.0 147.076706 2159.0 156.066956 91091.0 195.136765 2331.0 207.669403 9740.0 255.813309 2288.0 284.1409 2430.0 342.77887 2484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123339 PEPMASS=499.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-(3,4,5-tr imethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H30N2O5/c1-34-21-12-10-20(11-13-21)29-28-23(22-7-5-6-8-24(22)31-28)15-16-32(29)27(33)14-9-19-17-25(35-2)30(37-4)26(18-19)36-3/h5-14,17-18,29,31H,15-16H2,1-4H3/b14-9+ INCHIAUX=YSQIUMMXCDQXNQ-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123339 SCANS=20903 72.977943 3097.0 78.04641 13800.0 79.054321 16093.0 90.976562 14160.0 91.054283 41043.0 95.048737 3995.0 102.046288 24968.0 103.05407 21159.0 104.061752 4229.0 105.033348 4734.0 105.069809 15875.0 107.049149 29903.0 115.053993 7393.0 117.069527 14189.0 118.04158 27161.0 119.049049 65077.0 121.064728 179391.0 122.072418 4293.0 130.041321 78429.0 130.065262 4687.0 131.048859 25543.0 132.0569 21594.0 133.028015 6011.0 133.064865 31830.0 134.07222 4868.0 135.0439 85607.0 136.075653 123553.0 144.080688 430623.0 145.064758 47041.0 146.03595 6642.0 147.043945 262065.0 148.051788 35825.0 149.059647 51811.0 150.067596 27249.0 154.064804 13293.0 157.941284 3973.0 158.035599 4885.0 159.007111 3815.0 159.043777 6316.0 160.051743 54285.0 161.022995 5832.0 161.059296 67422.0 161.086212 3324.0 162.067429 296796.0 163.038773 305062.0 163.074738 74082.0 167.070923 5926.0 168.080353 3385.0 171.091461 250496.0 174.03067 28915.0 175.038818 216400.0 175.056198 5531.0 176.046707 86224.0 177.05452 59737.0 178.062225 351488.0 181.086334 7904.0 188.047028 24708.0 189.054474 73196.0 190.062256 933509.0 191.033707 255914.0 191.06897 48463.0 192.041153 21608.0 193.0858 559770.0 204.0802 3816.0 205.048676 7775.0 206.057175 289286.0 207.104385 5072.0 209.06958 5647.0 216.521011 3342.0 218.096161 16547.0 219.103622 13936.0 220.0755 3939.0 221.080612 2312909.0 226.952637 4253.0 230.096741 23148.0 231.104279 5743.0 235.098663 21242.0 246.090698 13604.0 246.177643 4136.0 247.098892 14170.0 250.121735 37385.0 260.105469 4289.0 262.122223 22929.0 279.148682 523800.0 313.143188 17289.0 364.152191 16056.0 391.164307 31495.0 393.102661 3164.0 497.364563 3566.0 499.2211 65965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123340 PEPMASS=543.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-(3,4,5-tr imethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H30N2O5/c1-34-21-12-10-20(11-13-21)29-28-23(22-7-5-6-8-24(22)31-28)15-16-32(29)27(33)14-9-19-17-25(35-2)30(37-4)26(18-19)36-3/h5-14,17-18,29,31H,15-16H2,1-4H3/b14-9+ INCHIAUX=YSQIUMMXCDQXNQ-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123340 SCANS=20904 59.05209 2808.0 82.803307 2923.0 207.913651 14325.0 207.93306 2653.0 231.068756 4216.0 232.076508 301212.0 233.084351 194399.0 248.108261 39299.0 261.103241 12942.0 303.232635 6043.0 459.212616 2822.0 497.208618 262747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123341 PEPMASS=521.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-(3,4,5-tr imethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H30N2O5/c1-34-21-12-10-20(11-13-21)29-28-23(22-7-5-6-8-24(22)31-28)15-16-32(29)27(33)14-9-19-17-25(35-2)30(37-4)26(18-19)36-3/h5-14,17-18,29,31H,15-16H2,1-4H3/b14-9+ INCHIAUX=YSQIUMMXCDQXNQ-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123341 SCANS=20905 61.232311 2674.0 82.383583 2927.0 104.270012 2940.0 157.947006 2769.0 247.547287 2533.0 272.088898 179522.0 290.10199 2981.0 313.115997 15314.0 370.18808 2825.0 521.204224 743450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123342 PEPMASS=497.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-[1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl)]-3-(3,4,5-tr imethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1 INCHI=InChI=1S/C30H30N2O5/c1-34-21-12-10-20(11-13-21)29-28-23(22-7-5-6-8-24(22)31-28)15-16-32(29)27(33)14-9-19-17-25(35-2)30(37-4)26(18-19)36-3/h5-14,17-18,29,31H,15-16H2,1-4H3/b14-9+ INCHIAUX=YSQIUMMXCDQXNQ-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123342 SCANS=20906 82.398323 4035.0 92.393127 3102.0 104.28698 3802.0 108.776741 2974.0 112.985588 7081.0 118.653511 4204.0 131.160934 3194.0 167.061615 21478.0 190.027176 17688.0 204.081985 12038.0 205.050583 13637.0 208.132614 10964.0 218.062241 10729.0 231.068893 22846.0 232.076889 1975433.0 233.084671 1338041.0 248.108215 470572.0 259.088837 13181.0 260.095886 5790.0 261.103119 87022.0 261.131897 5300.0 273.106903 3844.0 275.118469 16032.0 276.127472 11984.0 303.229614 5569.0 314.10556 4418.0 340.981873 4725.0 345.090912 3386.0 444.234985 3256.0 451.132019 5035.0 467.16452 4653.0 497.20871 1296474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123343 PEPMASS=475.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-t rihydropyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)N(C)C(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O INCHI=InChI=1S/C22H23BrN2O5/c1-13-18(21(27)30-10-9-14-7-5-4-6-8-14)19(24-22(28)25(13)2)15-11-16(23)20(26)17(12-15)29-3/h4-8,11-12,19,26H,9-10H2,1-3H3,(H,24,28) INCHIAUX=MQUWOZZPEKFACD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123343 SCANS=20907 50.015518 5029.0 51.023521 17111.0 53.039101 32882.0 56.049938 2821841.0 58.029228 6584.0 72.782639 3628.0 74.060226 7082.0 75.055542 112988.0 77.038757 22117.0 79.054466 415305.0 79.218384 3692.0 81.033546 6412.0 82.028931 43509.0 91.054703 4469.0 94.028923 8811.0 95.049026 25826.0 96.044357 5897.0 98.060013 116680.0 103.054153 287441.0 105.069817 4178384.0 118.659103 4130.0 128.061874 5260.0 130.040955 8759.0 131.049423 17071.0 141.53299 3576.0 145.06424 6291.0 146.09581 16416.0 146.141098 4067.0 151.05011 80503.0 156.056931 4681.0 157.027954 5653.0 158.035995 5041.0 159.043945 55036.0 160.075806 4466.0 161.022003 12057.0 169.060608 110281.0 173.05896 6028.0 174.05394 12474.0 174.068115 45867.0 175.038223 4669.0 176.046661 61973.0 187.038574 7115.0 188.069946 55703.0 189.078323 8896.0 201.054184 73616.0 202.049194 30390.0 203.033798 16435.0 203.09404 30019.0 207.728607 11531.0 207.751358 8954.0 211.946075 4165.0 212.941833 7239.0 214.970123 62075.0 216.06543 45170.0 217.073227 17104.0 218.056915 16019.0 218.117188 6978.0 220.133209 29188.0 220.959824 4189.0 231.087646 22862.0 235.970276 5742.0 237.961807 17766.0 240.935699 6996.0 249.985474 7855.0 252.985703 128189.0 254.964325 94500.0 255.959686 65022.0 263.941345 23924.0 266.986969 30198.0 267.996124 81068.0 273.12265 221328.0 276.113556 31758.0 278.965271 45425.0 282.012054 64688.0 294.984192 7106.0 295.990997 44933.0 310.0065 528575.0 322.12027 15609.0 328.01712 62635.0 335.028503 6839.0 353.013092 26410.0 375.369293 4656.0 383.025604 34360.0 418.064178 43400.0 432.079498 1936491.0 475.085358 980875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123344 PEPMASS=473.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenylethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,3,6-t rihydropyrimidine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)N(C)C(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O INCHI=InChI=1S/C22H23BrN2O5/c1-13-18(21(27)30-10-9-14-7-5-4-6-8-14)19(24-22(28)25(13)2)15-11-16(23)20(26)17(12-15)29-3/h4-8,11-12,19,26H,9-10H2,1-3H3,(H,24,28) INCHIAUX=MQUWOZZPEKFACD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123344 SCANS=20908 68.995308 5398.0 74.835274 2874.0 78.918587 2275817.0 82.411263 2960.0 96.045227 6385.0 112.985947 4110.0 185.93219 14802.0 192.989471 3950.0 212.943024 36842.0 225.951508 6970.0 227.966675 34759.0 264.975555 5957.0 265.982758 12521.0 266.989624 104590.0 279.995789 6358.0 282.012146 34328.0 292.972198 4256.0 293.976715 3359.0 328.983612 6336.0 348.991455 4179.0 415.041992 89870.0 430.065887 1175117.0 473.071686 315100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123345 PEPMASS=378.896 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,8-dibromo-2-phenylchromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)oc2c(Br)cc(Br)cc12 INCHI=InChI=1S/C15H8Br2O2/c16-10-6-11-13(18)8-14(9-4-2-1-3-5-9)19-15(11)12(17)7-10/h1-8H INCHIAUX=OTCPQWYHYLBCIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123345 SCANS=20909 53.03899 3591.0 54.871441 2649.0 60.58918 2727.0 64.916458 3113.0 65.014679 3017.0 65.654877 2753.0 66.747482 3397.0 69.758179 2796.0 76.976143 2928.0 79.017998 11424.0 82.404953 3257.0 83.633003 2895.0 93.496643 2816.0 102.046471 51555.0 103.046799 5493.0 103.054222 98306.0 105.033638 32268.0 119.003304 2970.0 119.012863 12481.0 128.93306 5014.0 129.033463 48361.0 129.941559 11538.0 165.069672 31725.0 169.936447 61605.0 171.951385 11750.0 180.96489 42881.0 193.064865 11549.0 197.931061 110895.0 198.93924 39712.0 208.858932 5319.0 215.941589 635773.0 220.85997 17557.0 221.059738 111864.0 221.081451 3293.0 248.853943 15335.0 250.868668 6655.0 258.9758 3781.0 260.865967 30774.0 271.98288 870453.0 276.848816 69851.0 283.916107 3178.0 294.858734 6567.0 298.969879 854172.0 299.920288 4433.0 299.977783 343365.0 331.96698 99701.0 378.895966 3821848.0 379.262543 17980.0 380.807556 4775.0 665.203186 3426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123346 PEPMASS=500.243 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl xanthen-9-yl ket one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 INCHI=InChI=1S/C31H33NO5/c1-35-20-14-15-23(27(19-20)36-2)29-24-11-7-8-16-31(24,34)17-18-32(29)30(33)28-21-9-3-5-12-25(21)37-26-13-6-4-10-22(26)28/h3-6,9-10,12-15,19,24,28-29,34H,7-8,11,16-18H2,1-2H3 INCHIAUX=COJKTSQFSLKATI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123346 SCANS=20910 55.018311 12748.0 67.054741 7800.0 68.787369 2970.0 72.608994 2888.0 78.046539 3673.0 91.054314 57052.0 93.069748 6309.0 104.303223 3612.0 109.101501 3344.0 119.085472 45716.0 121.064743 147623.0 123.491112 3362.0 136.052032 4529.0 136.111923 6870.0 136.704529 3078.0 137.059723 12494.0 137.096298 20426.0 139.07547 67169.0 149.071335 4483.0 151.075363 912026.0 154.122467 20809.0 157.992966 3443.0 167.070053 41875.0 177.091492 4196.0 180.05658 4007.0 181.064713 3737861.0 181.698608 3336.0 182.070557 3590.0 188.686417 3731.0 189.091843 4449.0 201.09079 30484.0 203.106628 13293.0 208.075272 4173.0 226.08609 68988.0 231.138199 5072.0 249.147247 19061.0 252.10202 61808.0 257.153595 87755.0 275.163605 45461.0 287.189606 3757.0 334.415375 3181.0 344.163696 32456.0 362.174438 115204.0 374.139435 24483.0 482.229706 14819.0 500.239807 21356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123347 PEPMASS=522.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,4-dimethoxyphenyl)-6-hydroxy-3-azabicyclo[4.4.0]dec-3-yl xanthen-9-yl ket one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1 INCHI=InChI=1S/C31H33NO5/c1-35-20-14-15-23(27(19-20)36-2)29-24-11-7-8-16-31(24,34)17-18-32(29)30(33)28-21-9-3-5-12-25(21)37-26-13-6-4-10-22(26)28/h3-6,9-10,12-15,19,24,28-29,34H,7-8,11,16-18H2,1-2H3 INCHIAUX=COJKTSQFSLKATI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123347 SCANS=20911 59.783741 2486.0 79.761597 2643.0 83.645241 2716.0 92.386963 3269.0 94.895958 2802.0 104.297836 2783.0 105.256538 2666.0 119.730423 2772.0 133.146591 2904.0 184.817337 3114.0 199.190948 2912.0 204.383331 2951.0 340.151459 11435.0 349.816162 3044.0 409.53717 2778.0 522.22467 1223004.0 548.7005 2697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123348 PEPMASS=257.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(3-chlorophenyl)chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1-c1cccc(Cl)c1 INCHI=InChI=1S/C15H9ClO2/c16-12-6-3-5-10(8-12)13-9-11-4-1-2-7-14(11)18-15(13)17/h1-9H INCHIAUX=UQCDNAKCEWMCJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123348 SCANS=20912 51.34071 2802.0 60.68079 2306.0 65.936417 2619.0 66.741592 2572.0 92.374321 3337.0 129.516693 2958.0 138.016953 3006.0 141.069672 10803.0 146.560959 2836.0 165.069611 348973.0 166.077469 857361.0 176.045609 3978.0 176.061798 18166.0 177.069672 31496.0 178.077438 286198.0 183.080551 31513.0 193.076889 31851.0 194.072327 880359.0 199.031174 4533.0 201.046265 337190.0 208.478134 12913.0 213.047516 4533.0 221.059204 84868.0 222.066101 21515.0 229.040131 14973.0 257.035767 1584912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123349 PEPMASS=492.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-cyclopropyl-3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1-methyl-2,4-dioxo- 1,3-dihydropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cc(=O)oc3ccc(OCC)cc13)c(=O)n2C INCHI=InChI=1S/C26H25N3O7/c1-4-34-16-8-9-20-17(11-16)15(10-21(30)36-20)13-29-24(31)22-18(25(32)35-5-2)12-19(14-6-7-14)27-23(22)28(3)26(29)33/h8-12,14H,4-7,13H2,1-3H3 INCHIAUX=ADRRRPCFISANLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123349 SCANS=20913 57.755371 3314.0 60.51524 3292.0 65.03891 22643.0 66.302727 3187.0 91.05423 488005.0 102.046257 4996.0 103.054024 104710.0 115.05378 37472.0 116.049347 5074.0 117.069809 40201.0 118.041237 5312.0 118.064758 5185.0 119.048973 1014895.0 121.027992 21154.0 128.062012 5543.0 129.033249 5556.0 129.069244 3808.0 131.048721 22504.0 133.028824 3711.0 133.040207 5061.0 134.269745 3383.0 143.060074 5131.0 145.064636 75578.0 145.075851 12259.0 145.690582 3551.0 146.036072 7188.0 146.059433 6330.0 147.043777 3249862.0 147.079041 76850.0 157.064026 6677.0 160.075394 18017.0 162.029999 7950.0 173.059357 1319635.0 174.03093 6148.0 175.038849 213872.0 175.074875 487632.0 200.081009 7868.0 201.051514 33540.0 203.068756 151085.0 214.060562 16920.0 215.068527 8701.0 216.076645 16548.0 228.07457 5742.0 231.092056 4937.0 242.054413 8201.0 243.062775 15327.0 244.070938 31442.0 246.086716 42187.0 258.08313 4494.0 287.078491 4964.0 287.256287 4061.0 316.110168 4491.0 321.661346 3707.0 330.0867 4037.0 343.095032 8083.0 344.102112 23019.0 345.109955 7708.0 360.099121 4202.0 371.087952 5159.0 372.097961 37907.0 400.084351 10667.0 402.141296 5188.0 417.093506 4820.0 428.12265 82314.0 446.133331 3111071.0 449.115234 4275.0 464.143311 109476.0 492.175018 212323.0 492.256531 7984.0 506.19043 14487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123350 PEPMASS=514.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-cyclopropyl-3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1-methyl-2,4-dioxo- 1,3-dihydropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cc(=O)oc3ccc(OCC)cc13)c(=O)n2C INCHI=InChI=1S/C26H25N3O7/c1-4-34-16-8-9-20-17(11-16)15(10-21(30)36-20)13-29-24(31)22-18(25(32)35-5-2)12-19(14-6-7-14)27-23(22)28(3)26(29)33/h8-12,14H,4-7,13H2,1-3H3 INCHIAUX=ADRRRPCFISANLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123350 SCANS=20914 60.515591 3070.0 73.939194 3462.0 152.332718 3255.0 209.779434 2968.0 209.972107 5309.0 223.895615 2885.0 374.15863 3052.0 394.537292 3257.0 410.537079 3125.0 471.657318 3009.0 486.122711 5178.0 514.157471 3226043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123351 PEPMASS=550.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}(2-chlorophenyl)-N-(2-indol-3-y lethyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)C1(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2Cl)CCCCC1 INCHI=InChI=1S/C32H34ClN3O2/c1-22-11-10-12-23(2)29(22)35-31(38)32(18-8-3-9-19-32)36(30(37)26-14-4-6-15-27(26)33)20-17-24-21-34-28-16-7-5-13-25(24)28/h4-7,10-16,21,34H,3,8-9,17-20H2,1-2H3,(H,35,38) INCHIAUX=BUSKSWPTIARQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123351 SCANS=20915 55.07011 3064.0 65.237213 2753.0 65.575844 2879.0 81.070534 4240.0 98.096519 114635.0 103.054123 4096.0 105.06971 17133.0 110.096062 10781.0 117.069977 12971.0 118.659866 4469.0 138.533676 3440.0 143.073044 14079.0 144.080841 582472.0 164.543167 3444.0 207.104568 13084.0 227.049789 14481.0 238.119339 5570.0 241.169891 20557.0 242.072968 94832.0 252.136185 6795.0 263.15155 65500.0 282.065552 24188.0 321.076233 71681.0 365.770721 3317.0 407.148621 7129.0 550.223083 2778221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123352 PEPMASS=526.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}(2-chlorophenyl)-N-(2-indol-3-y lethyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)C1(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2Cl)CCCCC1 INCHI=InChI=1S/C32H34ClN3O2/c1-22-11-10-12-23(2)29(22)35-31(38)32(18-8-3-9-19-32)36(30(37)26-14-4-6-15-27(26)33)20-17-24-21-34-28-16-7-5-13-25(24)28/h4-7,10-16,21,34H,3,8-9,17-20H2,1-2H3,(H,35,38) INCHIAUX=BUSKSWPTIARQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123352 SCANS=20916 84.775833 3461.0 96.033974 2863.0 100.880127 3281.0 104.297836 3724.0 111.000633 4076.0 120.081787 788329.0 124.07637 5106.0 146.061508 6809.0 154.006561 7105.0 182.097885 3860.0 186.93013 2955.0 210.128662 93971.0 213.607635 3322.0 228.13942 360374.0 253.137573 2922.0 271.145233 594238.0 297.080292 5525.0 383.15329 1561701.0 414.218536 253968.0 414.270477 3604.0 525.984009 6206.0 526.226379 345361.0 728.581177 3289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123353 PEPMASS=572.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[N-(2,6-dimethylphenyl)carbamoyl]cyclohexyl}(2-chlorophenyl)-N-(2-indol-3-y lethyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)C1(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2Cl)CCCCC1 INCHI=InChI=1S/C32H34ClN3O2/c1-22-11-10-12-23(2)29(22)35-31(38)32(18-8-3-9-19-32)36(30(37)26-14-4-6-15-27(26)33)20-17-24-21-34-28-16-7-5-13-25(24)28/h4-7,10-16,21,34H,3,8-9,17-20H2,1-2H3,(H,35,38) INCHIAUX=BUSKSWPTIARQKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123353 SCANS=20917 51.549702 2803.0 70.53978 2834.0 72.024544 2471.0 104.294991 3242.0 120.081833 49485.0 131.343567 2709.0 165.155502 2821.0 187.254379 2624.0 210.129242 3849.0 228.139664 18318.0 271.145386 35468.0 301.404327 2669.0 320.28064 3913.0 383.153015 125062.0 408.222229 3163.0 414.218628 24840.0 526.226013 51254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123354 PEPMASS=351.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6160-80-1 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=ARQXEQLMMNGFDU-JHZZJYKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123354 SCANS=20918 51.547401 2977.0 55.018501 4637.0 57.0341 41802.0 58.0056 17665.0 59.013378 90583.0 59.21907 2573.0 59.963772 2756.0 67.018539 17615.0 68.99791 6134.0 71.013603 201698.0 72.992783 49544.0 73.029488 12535.0 73.970047 3891.0 75.008522 95314.0 82.416229 3265.0 83.013748 12190.0 84.021553 13595.0 85.029427 364660.0 87.008713 82487.0 89.024406 36792.0 95.007133 4355.0 95.013863 110775.0 99.008827 149216.0 101.02475 3920.0 103.003822 56829.0 104.307747 4213.0 110.189217 3019.0 111.008926 6433.0 112.016487 4697.0 113.024567 713645.0 115.00367 29399.0 117.019524 45470.0 119.050163 6570.0 123.045021 5877.0 129.019409 29412.0 131.050217 86419.0 133.029556 71365.0 139.003952 4961.0 147.04509 54208.0 157.01413 13935.0 159.044632 4737.0 175.025131 191818.0 175.040131 2277127.0 189.056305 3772.0 214.927322 15522.0 282.91095 3090.0 329.129578 2774.0 337.261108 2786.0 351.072449 86491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123355 PEPMASS=353.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6160-80-1 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=ARQXEQLMMNGFDU-JHZZJYKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123355 SCANS=20919 53.039131 6908.0 55.018391 19627.0 57.890831 2800.0 62.530361 2737.0 68.997429 52613.0 71.013069 3509.0 73.028618 12634.0 73.962334 2779.0 79.054512 128416.0 81.070183 48072.0 82.407066 3432.0 84.915314 3182.0 85.028664 28160.0 86.134872 2982.0 91.054359 49150.0 93.070053 66342.0 95.048897 5289.0 95.785957 2973.0 103.0541 130275.0 103.061882 4307.0 105.069847 678802.0 107.049026 16497.0 108.516487 3297.0 115.053963 47908.0 121.064743 398029.0 131.048904 31008.0 133.064667 120784.0 134.312256 3637.0 149.059479 60193.0 176.444321 3383.0 177.05455 8230446.0 305.629486 3382.0 353.08609 194463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123356 PEPMASS=375.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6160-80-1 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=ARQXEQLMMNGFDU-JHZZJYKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123356 SCANS=20920 61.011421 2504.0 62.944149 2609.0 84.95974 2369.0 181.010971 14836.0 199.036682 810975.0 217.047455 20687.0 240.063019 11163.0 263.148529 2740.0 296.951416 5438.0 332.896667 3175.0 356.95517 3477.0 375.068176 363076.0 379.999115 2838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123357 PEPMASS=703.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6160-80-1 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 INCHIAUX=ARQXEQLMMNGFDU-JHZZJYKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123357 SCANS=20921 57.033909 21993.0 58.00539 4811.0 59.013329 34444.0 60.556339 3861.0 62.728939 3309.0 67.018646 4048.0 68.997757 5360.0 71.009209 4763.0 71.013527 104027.0 72.992752 29302.0 73.029037 4020.0 75.008537 43606.0 78.339653 2930.0 83.012917 3337.0 84.021317 6332.0 85.029343 200353.0 86.337883 3135.0 87.008636 40510.0 89.024208 13310.0 95.013832 54995.0 95.803368 3452.0 99.00872 77361.0 103.003777 35048.0 111.008186 5020.0 113.024467 323203.0 115.003609 6226.0 117.019379 19156.0 118.584343 3194.0 129.019318 6404.0 131.050446 27355.0 133.029388 19871.0 147.045044 13520.0 175.024506 239914.0 175.040131 1169563.0 302.320282 3480.0 303.41507 14302.0 303.450745 3338.0 351.072296 542153.0 522.375671 3868.0 654.344849 3771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123358 PEPMASS=488.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1F INCHI=InChI=1S/C26H22FN3O3/c1-17-11-12-19(13-22(17)27)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=RKUKAWUJWLSCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123358 SCANS=20922 73.698463 2474.0 80.766777 2686.0 87.056923 3032.0 92.050369 4845.0 115.055443 5322.0 116.050659 47165.0 124.048027 4457.0 124.056824 65657.0 128.050507 88925.0 130.066223 85061.0 132.045441 5308.0 142.029495 5195.0 142.066071 19240.0 143.061646 5402.0 144.045486 721078.0 144.080673 11249.0 145.077301 5090.0 146.02533 3737.0 148.076889 4406.0 156.045654 12280.0 156.069229 14735.0 158.048187 80837.0 158.061234 152086.0 160.039978 12671.0 164.051392 5123.0 169.077408 19302.0 172.040665 16584.0 174.672333 3169.0 176.072403 30746.0 184.040497 41299.0 186.056229 5080.0 202.051712 20924.0 208.46846 13600.0 231.092468 11952.0 232.098877 4000.0 245.109787 20305.0 247.12413 146070.0 261.103302 88049.0 263.119202 19643.0 277.098663 83206.0 289.09787 15855.0 291.113831 17302.0 309.103912 38163.0 317.092987 37736.0 323.104004 37755.0 340.616821 3057.0 442.157349 1324954.0 661.543274 3153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123359 PEPMASS=442.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1F INCHI=InChI=1S/C26H22FN3O3/c1-17-11-12-19(13-22(17)27)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=RKUKAWUJWLSCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123359 SCANS=20923 66.747482 3124.0 82.405731 4250.0 86.422813 3677.0 92.050377 28207.0 92.387459 3576.0 102.035049 28568.0 104.050781 24419.0 104.496613 4213.0 115.055473 43474.0 116.041168 7979.0 116.050636 244648.0 118.029999 8509.0 124.056847 277414.0 128.050644 474953.0 130.066284 469722.0 130.074738 11473.0 131.03743 7669.0 132.045456 23514.0 134.061127 3529.0 142.030075 28850.0 142.066238 62617.0 143.061432 44510.0 144.045532 3345422.0 145.07724 18446.0 146.025009 20902.0 146.061005 17592.0 148.076477 28102.0 155.061676 5014.0 156.045746 58962.0 156.068832 50486.0 157.053467 6796.0 157.982925 3628.0 158.048279 219043.0 158.061295 712484.0 159.031952 8088.0 160.040131 57401.0 161.049118 4754.0 164.051697 59842.0 166.067184 13237.0 167.061935 30571.0 168.046906 5271.0 169.076859 72054.0 171.055389 5766.0 172.040268 108100.0 174.055664 34478.0 176.071823 107122.0 182.048691 20412.0 184.040344 180336.0 186.054901 26693.0 187.051697 4692.0 200.061081 4326.0 202.05101 107434.0 202.071152 5744.0 206.098083 5265.0 231.092361 61240.0 232.100845 34029.0 233.109375 5727.0 243.092987 18743.0 245.108032 67159.0 247.124008 635463.0 248.106613 4299.0 249.104416 27927.0 259.087006 3882.0 261.103241 197837.0 263.118988 56248.0 271.087402 7041.0 273.10498 3762.0 277.098175 306465.0 279.112915 6949.0 289.098297 271196.0 291.113831 165226.0 293.09317 40632.0 294.524994 3911.0 309.10437 699544.0 317.092926 202191.0 323.103577 608194.0 335.101715 5967.0 399.151245 15802.0 442.157166 2800896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123360 PEPMASS=444.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1F INCHI=InChI=1S/C26H22FN3O3/c1-17-11-12-19(13-22(17)27)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=RKUKAWUJWLSCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123360 SCANS=20924 65.039001 20285.0 82.028938 16581.0 82.537407 2845.0 82.542671 3134.0 91.054367 1669300.0 92.372101 3337.0 101.673683 2835.0 104.281448 4424.0 110.007927 2627.0 115.200027 2947.0 128.04982 5056.0 130.066162 3390.0 146.060837 3457.0 156.043839 5813.0 158.060669 5580.0 180.080597 80015.0 199.049973 6667.0 204.080002 20509.0 206.059631 12916.0 208.286667 13789.0 213.066635 2978.0 216.081131 4040.0 217.088516 34930.0 218.096283 247282.0 232.075363 27249.0 233.107025 56880.0 235.086639 5229.0 261.101349 43025.0 279.112488 26140.0 291.112396 197050.0 319.107239 1220427.0 332.138397 18201.0 398.23114 3122.0 582.494141 2962.0 701.882629 2839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123361 PEPMASS=466.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)cc1F INCHI=InChI=1S/C26H22FN3O3/c1-17-11-12-19(13-22(17)27)29-24(31)16-30-23-10-6-5-9-20(23)21(14-25(30)32)26(33)28-15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,28,33)(H,29,31) INCHIAUX=RKUKAWUJWLSCDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123361 SCANS=20925 65.038948 4107.0 86.557404 3164.0 89.083351 2703.0 91.054398 141960.0 92.057747 14156.0 192.032379 4785.0 220.028412 3453.0 233.002869 2895.0 234.043579 6737.0 291.112183 5046.0 307.075348 3713.0 308.078003 3520.0 448.141968 7010.0 465.604584 12727.0 466.153625 3198403.0 466.605499 12023.0 474.615234 12659.0 475.102142 42761.0 475.60498 15178.0 484.167908 5753.0 486.115387 12134.0 486.61319 23086.0 487.117767 4608.0 507.183044 43822.0 677.136292 3332.0 858.830444 4593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123362 PEPMASS=398.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc(Cl)ccc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(9-4-7(18)2-3-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=MOBUVCKLGDJANF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123362 SCANS=20926 52.180538 3375.0 55.01828 64253.0 55.46804 3227.0 57.033932 35940.0 66.733139 5512.0 67.018227 56183.0 68.013184 4743.0 68.026077 5096.0 68.397537 3140.0 68.997391 25994.0 69.033638 5419.0 69.217087 3824.0 69.221474 3313.0 71.012993 14392.0 73.028618 4268.0 74.518784 3004.0 83.012932 84854.0 84.984283 2978.0 85.028503 68604.0 95.012627 45229.0 96.020508 20180.0 97.028267 13102.0 100.039581 3558.0 101.023247 68976.0 102.046219 5576.0 111.007103 6394.0 113.023102 23024.0 122.999207 18526.0 124.014732 4447.0 125.013893 5396.0 125.023201 15230.0 136.006973 4374.0 136.933426 3242.0 137.015121 7760.0 143.034454 12626.0 146.975128 3499.0 149.015015 5260.0 149.529984 3249.0 150.994339 74289.0 152.00206 19186.0 155.048843 22101.0 156.801849 3252.0 156.960312 3804.0 158.976074 673293.0 161.015686 3699.0 162.022827 301571.0 163.030533 20678.0 165.009842 16531.0 170.975723 56257.0 172.955032 122262.0 172.991318 28723.0 173.014786 5495.0 174.970398 5097.0 176.002243 13216.0 178.017334 6308.0 179.025589 6495.0 181.004959 4399.0 182.976181 71031.0 183.043198 5688.0 184.051453 7574.0 184.991699 12570.0 185.022842 3226.0 185.963196 6318.0 186.023071 14655.0 186.970901 291322.0 189.006638 36552.0 190.017563 113633.0 191.025345 18637.0 195.971008 13210.0 196.955704 21592.0 196.991547 283248.0 198.970886 293012.0 200.987961 11038.0 201.010605 4242.0 201.033859 13578.0 202.018219 37676.0 205.004898 18552.0 206.975922 15074.0 207.020126 16847.0 207.971329 14748.0 208.991882 43032.0 209.986984 4129.0 210.97081 35690.0 212.472122 5857.0 212.986496 21136.0 213.98143 24754.0 214.965469 50580.0 217.004745 45777.0 218.012558 902963.0 219.020111 22313.0 222.970123 38768.0 223.96524 5397.0 224.950943 43283.0 224.986404 499217.0 226.966187 5222.0 227.997543 7833.0 228.981354 22913.0 229.027939 5439.0 230.056808 6030.0 234.971069 42872.0 235.015244 13922.0 235.977951 4324.0 236.023529 25830.0 236.949921 4064.0 236.986389 16326.0 239.912384 3698.0 240.982178 7290.0 242.960403 50498.0 242.996399 7637.0 246.007416 7951.0 247.015228 38191.0 248.023834 3696.0 248.985107 5097.0 249.980453 13460.0 251.974335 53223.0 252.050095 4075.0 252.981171 319727.0 253.989807 40675.0 257.023193 19736.0 260.023346 20344.0 262.964355 36966.0 263.009766 59307.0 264.018097 261764.0 264.981079 20490.0 265.025574 58595.0 265.973999 4735.0 266.996277 17599.0 268.974243 6046.0 269.002075 4288.0 269.983429 24683.0 270.991089 145592.0 273.981689 13833.0 276.018311 35559.0 279.99115 3798.0 280.976166 102687.0 281.984192 71108.0 282.960724 4211.0 282.99115 24058.0 284.969818 5637.0 285.017365 12901.0 286.001221 8120.0 288.017731 22491.0 289.025848 7315.0 289.981873 7218.0 291.992889 21370.0 292.975952 5685.0 294.991638 96209.0 298.986481 881185.0 299.994171 256325.0 319.987274 26389.0 322.986328 58669.0 325.001617 41598.0 335.993225 14455.0 337.996216 32186.0 347.98056 37845.0 352.996918 324300.0 355.012543 4373.0 365.992157 1657974.0 380.008301 18326.0 380.992737 7047.0 384.002808 62825.0 398.01825 1419330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123363 PEPMASS=396.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc(Cl)ccc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(9-4-7(18)2-3-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=MOBUVCKLGDJANF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123363 SCANS=20927 61.988049 3755.0 65.99823 1159873.0 73.725723 2870.0 81.123863 2760.0 82.396927 2993.0 83.013657 6116.0 85.029358 2905.0 92.37661 2929.0 94.012306 3053.0 96.290283 3838.0 98.02478 1285636.0 99.008751 5691.0 104.285828 3048.0 118.655357 2691.0 141.019302 62369.0 145.090027 2934.0 152.133896 2420.0 191.946411 3815.0 197.063034 2522.0 209.806564 4745.0 228.653015 2502.0 235.967239 26755.0 252.983078 4564.0 263.962219 3446.0 267.992371 18438.0 295.990051 4060.0 296.973053 11508.0 335.984924 3388.0 363.979401 15707.0 396.004608 12759.0 416.174408 2862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123364 PEPMASS=442.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,5-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cc(Cl)ccc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(9-4-7(18)2-3-10(9)19)15-14(26-16(13)20)11(22)5-8(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=MOBUVCKLGDJANF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123364 SCANS=20928 52.324059 2047.0 55.415218 2298.0 64.043793 2246.0 65.998138 46256.0 98.024689 71350.0 115.988701 2436.0 120.480957 2727.0 122.19355 2785.0 201.868271 2348.0 214.649582 2498.0 276.887207 2670.0 303.218445 3378.0 383.952911 2265.0 384.956024 2723.0 436.737793 2229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123365 PEPMASS=398.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=MTTQBZWFVUEGSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123365 SCANS=20929 55.01836 30992.0 61.04108 2931.0 67.018311 134616.0 68.013443 5739.0 73.958794 2977.0 83.013206 6541.0 85.028526 3518.0 92.385223 4536.0 95.012833 38579.0 97.028419 4920.0 103.053596 5051.0 104.294769 3467.0 111.822273 3504.0 115.054047 14174.0 116.06179 3598.0 128.062195 24481.0 135.752731 3495.0 138.994293 3077.0 144.057098 6970.0 152.061356 4195.0 154.990326 4512.0 155.060928 4086.0 158.97583 12594.0 162.023514 3823.0 162.996719 4380.0 165.010193 63536.0 166.18251 3307.0 166.988968 33201.0 170.976379 20017.0 171.044037 15437.0 172.955383 30718.0 173.015457 3876.0 178.989746 4397.0 179.025696 23861.0 181.005035 15634.0 182.976044 23575.0 186.023117 7302.0 189.009903 4422.0 191.026062 4033.0 192.029526 6440.0 193.005234 102861.0 195.971451 27414.0 196.95636 5860.0 197.98642 7976.0 198.970139 7361.0 200.045746 3891.0 201.03421 27693.0 201.052139 4118.0 202.018692 5332.0 205.004669 25573.0 207.02066 261072.0 207.97142 57125.0 208.99231 37079.0 211.018707 17224.0 212.987167 7747.0 213.982574 38182.0 218.014557 49069.0 219.020767 5423.0 220.023239 4300.0 222.05394 3826.0 223.965378 4360.0 224.987259 7270.0 228.020279 5118.0 228.982651 4073.0 229.007812 6549.0 229.028687 16002.0 229.049866 154553.0 229.075684 5257.0 230.000259 4487.0 230.057175 22851.0 233.985046 6194.0 234.009171 10717.0 235.015579 528179.0 236.986557 4447.0 240.981689 4586.0 245.024536 5146.0 246.032547 3954.0 247.015213 90550.0 248.033615 22801.0 252.049728 5455.0 252.980499 3802.0 253.977005 16166.0 256.016968 18199.0 257.02478 18027.0 263.010468 3380375.0 264.018494 663605.0 264.115784 3490.0 264.980591 7489.0 265.026123 98553.0 266.998962 12521.0 269.02356 3776.0 271.974121 12604.0 277.037109 16990.0 277.989899 5284.0 278.045502 24155.0 285.019379 26713.0 286.026703 19606.0 289.984802 29056.0 291.99295 38122.0 294.992859 36381.0 298.986237 40546.0 299.995361 19048.0 301.981018 5205.0 302.021515 19180.0 307.989594 4143.0 310.001648 5451.0 319.986542 16357.0 325.003174 23275.0 330.016479 52074.0 331.021576 12538.0 337.997955 27341.0 347.982361 17755.0 352.997467 183615.0 365.992828 1956174.0 380.010162 15380.0 380.992889 21119.0 398.019073 1117274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123366 PEPMASS=420.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2,6-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl INCHI=InChI=1S/C17H13Cl2NO6/c1-24-17(23)13-12(11-8(18)3-2-4-9(11)19)15-14(26-16(13)20)10(22)5-7(6-21)25-15/h2-5,12,21H,6,20H2,1H3 INCHIAUX=MTTQBZWFVUEGSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123366 SCANS=20930 64.875389 2306.0 76.364418 2552.0 89.26577 2626.0 118.663742 2635.0 135.371429 2730.0 217.440079 2216.0 263.010651 2654.0 268.542053 2142.0 320.968475 2998.0 387.974854 165851.0 420.001007 133502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123367 PEPMASS=368.908 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-bromo-6-chloro-2-(2-chlorophenyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2Cl)oc2c(Br)cc(Cl)cc12 INCHI=InChI=1S/C15H7BrCl2O2/c16-11-6-8(17)5-10-13(19)7-14(20-15(10)11)9-3-1-2-4-12(9)18/h1-7H INCHIAUX=UTUCNPNGMNEWGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123367 SCANS=20931 62.96312 3438.0 79.017853 4820.0 84.984016 11537.0 85.99189 24902.0 102.046097 12106.0 103.210983 3059.0 104.290871 2860.0 125.986473 79586.0 128.00174 20824.0 128.933044 18500.0 136.007507 46539.0 137.015121 60144.0 138.994064 17567.0 151.075165 16224.0 153.981293 67502.0 154.989365 33217.0 157.984863 3428.0 161.204437 2718.0 162.994232 59578.0 164.909927 19172.0 171.991913 488781.0 176.91008 26460.0 188.9104 4452.0 199.029984 29824.0 204.904572 35349.0 206.920776 15326.0 214.924591 32387.0 216.916275 59012.0 226.018066 5426.0 227.025742 14439.0 232.899582 111070.0 245.9991 15920.0 250.910156 52782.0 255.020172 786563.0 261.99411 451530.0 288.981171 12471.0 289.988495 147818.0 305.942566 11505.0 321.979706 40475.0 368.907227 2803753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123368 PEPMASS=329.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-chlorophenyl)-4-oxochromen-3-yl propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O INCHI=InChI=1S/C18H13ClO4/c1-2-15(20)23-18-16(21)12-8-4-6-10-14(12)22-17(18)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3 INCHIAUX=XPAJDEWTOOGTFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123368 SCANS=20932 50.437038 2787.0 51.023331 3102.0 53.038979 6581.0 57.031219 3896.0 57.03397 59043.0 68.49321 2710.0 85.348923 2704.0 87.551552 2663.0 92.365532 3312.0 95.049339 4313.0 98.984047 54449.0 104.273857 3756.0 105.033417 148845.0 121.028297 183272.0 122.99913 4828.0 125.015244 14622.0 133.02829 166752.0 133.039688 6149.0 138.994431 164538.0 139.00647 6902.0 150.995193 3785.0 151.038422 22284.0 152.062347 3639.0 153.069458 34364.0 154.077988 6612.0 165.069885 39091.0 166.077225 19153.0 166.98877 4829.0 181.064377 137762.0 182.072495 96667.0 185.689545 2868.0 189.04805 3440.0 193.064926 2763.0 194.073105 7381.0 199.031326 43975.0 209.05928 92782.0 210.06752 80555.0 217.041077 46903.0 220.051468 43902.0 227.024414 3116.0 237.054184 692985.0 238.06218 219529.0 238.089615 6991.0 255.019073 12269.0 273.030792 5396580.0 315.391144 3105.0 329.05661 15542.0 329.106628 3418.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123369 PEPMASS=351.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-chlorophenyl)-4-oxochromen-3-yl propanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O INCHI=InChI=1S/C18H13ClO4/c1-2-15(20)23-18-16(21)12-8-4-6-10-14(12)22-17(18)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3 INCHIAUX=XPAJDEWTOOGTFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123369 SCANS=20933 84.30603 2276.0 88.581734 2199.0 91.054527 2498.0 92.367279 2246.0 105.06971 5347.0 110.939423 2334.0 130.214035 2145.0 209.617783 4902.0 280.131256 3921.0 295.012634 45510.0 351.038849 869961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123370 PEPMASS=402.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl]acet amide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C20H16F3N3O3/c1-24-19(29)15-10-18(28)26(16-8-3-2-7-14(15)16)11-17(27)25-13-6-4-5-12(9-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KUIDXLCHOLZLCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123370 SCANS=20934 59.013378 14817.0 61.987888 12772.0 72.045197 12496.0 92.050247 3439.0 92.390778 2859.0 92.396431 3937.0 115.055191 15424.0 116.050591 113816.0 118.066071 4058.0 128.050598 378911.0 129.975998 3359.0 130.066208 368259.0 130.437759 3027.0 132.045395 11773.0 136.231003 3450.0 141.045227 5508.0 142.029419 3883.0 142.066132 34005.0 143.061279 14588.0 144.045441 351815.0 146.025192 3193.0 146.061295 17164.0 156.045776 45268.0 156.068909 54097.0 157.053391 5240.0 158.048264 237955.0 158.061279 255592.0 160.038528 335535.0 167.061584 24608.0 169.07695 69154.0 171.092789 199418.0 172.04039 78397.0 173.071899 120994.0 174.055634 30730.0 176.071777 68281.0 182.049011 12842.0 184.040436 98209.0 185.072021 179158.0 187.086868 29109.0 197.071838 13551.0 200.03241 4063.0 201.067032 234363.0 202.050949 83837.0 208.481308 8656.0 215.08313 39112.0 217.061859 78711.0 228.030792 6156.0 241.061752 101158.0 258.757141 3656.0 345.08551 208930.0 402.106964 1072091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123371 PEPMASS=448.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl]acet amide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C20H16F3N3O3/c1-24-19(29)15-10-18(28)26(16-8-3-2-7-14(15)16)11-17(27)25-13-6-4-5-12(9-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KUIDXLCHOLZLCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123371 SCANS=20935 56.135521 2615.0 63.62981 2474.0 68.724388 2492.0 69.203339 2299.0 73.966331 3050.0 82.410477 3478.0 99.80838 2407.0 101.850708 2606.0 116.050743 13149.0 118.673828 2783.0 125.651894 2690.0 128.050461 36991.0 130.065887 41816.0 144.044983 41230.0 156.046158 2989.0 156.070206 10699.0 158.048447 40540.0 158.061569 41488.0 160.037949 42614.0 169.077316 10543.0 171.092911 39336.0 172.039948 5078.0 173.072006 3574.0 176.071869 12509.0 184.040039 17852.0 185.071884 44831.0 201.067337 34013.0 202.051361 13872.0 241.062027 9836.0 266.988098 2774.0 345.08786 4131.0 402.106934 264471.0 409.719391 2309.0 468.975464 2365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123372 PEPMASS=404.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl]acet amide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C20H16F3N3O3/c1-24-19(29)15-10-18(28)26(16-8-3-2-7-14(15)16)11-17(27)25-13-6-4-5-12(9-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KUIDXLCHOLZLCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123372 SCANS=20936 58.025902 4951.0 58.02919 128399.0 66.739799 3644.0 67.350517 3295.0 72.578423 2440.0 73.949997 3638.0 90.184677 3397.0 92.374199 3475.0 98.462997 2654.0 105.05748 10788.0 118.064751 6216.0 128.049393 206322.0 130.065063 510357.0 133.052277 71476.0 144.044312 46003.0 144.080338 6554.0 145.002869 17070.0 146.005585 5347.0 146.059967 209629.0 154.065109 12796.0 156.044678 22369.0 157.052216 5082.0 157.075974 3900.0 158.059967 276697.0 159.091354 18720.0 159.543869 3066.0 161.046921 5808.0 171.09169 25110.0 174.054062 9809.0 185.071732 2730.0 186.054047 3641.0 187.08638 43367.0 203.081284 617671.0 215.081314 491632.0 221.329193 3065.0 243.076111 1205769.0 251.058044 2864.0 256.107513 24740.0 404.142639 12203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123373 PEPMASS=426.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]-N-[3-(trifluoromethyl)phenyl]acet amide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(C(F)(F)F)c2)c2ccccc12 INCHI=InChI=1S/C20H16F3N3O3/c1-24-19(29)15-10-18(28)26(16-8-3-2-7-14(15)16)11-17(27)25-13-6-4-5-12(9-13)20(21,22)23/h2-10H,11H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KUIDXLCHOLZLCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123373 SCANS=20937 53.516701 2202.0 53.60321 2793.0 66.744164 3336.0 73.953758 3348.0 92.381828 2748.0 104.288132 3076.0 133.075836 11486.0 134.333282 2627.0 142.045822 11435.0 185.405167 2588.0 192.045639 3114.0 256.758514 2401.0 364.108185 23637.0 408.096497 2994.0 426.102844 759253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123374 PEPMASS=500.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(2-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1Br INCHI=InChI=1S/C27H24BrN3O2/c1-18-20(21-11-6-8-14-24(21)30-18)15-16-29-27(33)25(17-19-9-3-2-4-10-19)31-26(32)22-12-5-7-13-23(22)28/h2-14,17,30H,15-16H2,1H3,(H,29,33)(H,31,32)/b25-17- INCHIAUX=FZMOOHNIAZIVAK-UQQQWYQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123374 SCANS=20938 51.54953 2460.0 66.760353 3429.0 73.972748 3554.0 78.918869 1463870.0 82.419937 3454.0 94.251701 2858.0 104.311363 3090.0 108.056282 2945.0 116.050781 162428.0 117.03476 4632.0 118.682823 3303.0 129.066681 2671.0 157.092484 2763.0 158.007385 3392.0 173.108719 16798.0 187.05162 358873.0 199.086792 3721.0 204.384598 2944.0 209.364777 4784.0 209.385406 3662.0 259.081024 3446.0 272.993256 6056.0 324.999207 26903.0 344.14093 475339.0 409.042694 4508.0 500.09848 287524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123375 PEPMASS=502.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(2-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1Br INCHI=InChI=1S/C27H24BrN3O2/c1-18-20(21-11-6-8-14-24(21)30-18)15-16-29-27(33)25(17-19-9-3-2-4-10-19)31-26(32)22-12-5-7-13-23(22)28/h2-14,17,30H,15-16H2,1H3,(H,29,33)(H,31,32)/b25-17- INCHIAUX=FZMOOHNIAZIVAK-UQQQWYQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123375 SCANS=20939 50.015659 27277.0 51.02356 41895.0 52.031189 6649.0 75.023598 5268.0 76.031387 7166.0 77.756958 3960.0 79.018051 7096.0 89.038887 31041.0 91.054329 8804.0 94.034737 5972.0 94.041489 129302.0 95.862007 4438.0 98.036346 8018.0 104.933746 6635.0 109.674812 4002.0 115.054558 17749.0 117.03363 7803.0 117.057671 25911.0 117.069901 38042.0 130.065491 45316.0 130.949387 110044.0 131.074203 5505.0 131.084915 32955.0 141.069794 17927.0 142.065277 4657.0 143.07309 624004.0 144.044571 45564.0 144.080017 8518.0 146.610001 4377.0 154.949722 19887.0 156.080856 24699.0 157.088531 53877.0 158.096573 8377673.0 159.099838 15853.0 162.054962 290688.0 172.959793 18099.0 175.123123 591108.0 181.937637 5941.0 182.944061 8331794.0 184.941925 55441.0 190.050491 36000.0 206.073212 18903.0 220.027542 7610.0 220.075699 6954.0 248.070129 25687.0 300.001282 5602.0 327.996674 2676618.0 329.994751 19635.0 438.391907 5332.0 501.610077 21742.0 502.114227 30290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123376 PEPMASS=524.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(2-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1Br INCHI=InChI=1S/C27H24BrN3O2/c1-18-20(21-11-6-8-14-24(21)30-18)15-16-29-27(33)25(17-19-9-3-2-4-10-19)31-26(32)22-12-5-7-13-23(22)28/h2-14,17,30H,15-16H2,1H3,(H,29,33)(H,31,32)/b25-17- INCHIAUX=FZMOOHNIAZIVAK-UQQQWYQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123376 SCANS=20940 91.841248 3348.0 92.394867 3445.0 104.303329 4538.0 119.164917 3486.0 122.665253 3113.0 135.826385 4492.0 143.073654 27605.0 158.096512 95336.0 159.099701 21041.0 184.941971 4883.0 197.104828 46388.0 220.028778 6804.0 283.93985 3526.0 349.978973 13237.0 521.007019 7803.0 523.588806 46366.0 524.094727 5454615.0 527.209717 6436.0 527.656433 3558.0 684.841064 3883.0 775.883667 3310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123377 PEPMASS=546.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(2-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1ccccc1Br INCHI=InChI=1S/C27H24BrN3O2/c1-18-20(21-11-6-8-14-24(21)30-18)15-16-29-27(33)25(17-19-9-3-2-4-10-19)31-26(32)22-12-5-7-13-23(22)28/h2-14,17,30H,15-16H2,1H3,(H,29,33)(H,31,32)/b25-17- INCHIAUX=FZMOOHNIAZIVAK-UQQQWYQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123377 SCANS=20941 73.971619 3033.0 78.918579 30975.0 81.526237 2402.0 104.310677 2934.0 136.244797 3505.0 158.007324 2795.0 187.051407 6194.0 206.931091 2663.0 209.323944 3279.0 209.34375 7755.0 344.141022 3318.0 367.299103 2687.0 369.577118 2694.0 500.09967 10189.0 513.158936 3210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123378 PEPMASS=371.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4-ethyl-5-methylthiophene-3-carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(C)sc(N=C(O)c2ccc(OC)c(OC)c2)c1C(N)=O INCHI=InChI=1S/C17H20N2O4S/c1-5-11-9(2)24-17(14(11)15(18)20)19-16(21)10-6-7-12(22-3)13(8-10)23-4/h6-8H,5H2,1-4H3,(H2,18,20)(H,19,21) INCHIAUX=HBNJJGXPHMEBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123378 SCANS=20942 84.9599 3131.0 91.05452 18945.0 92.372978 3338.0 98.916328 2676.0 129.154114 3099.0 133.438736 2578.0 133.936218 2298.0 141.609512 2631.0 184.110809 2536.0 213.402725 3222.0 260.471588 2758.0 312.887909 2877.0 354.077637 4532.0 371.10321 1439672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123379 PEPMASS=347.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4-ethyl-5-methylthiophene-3-carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(C)sc(N=C(O)c2ccc(OC)c(OC)c2)c1C(N)=O INCHI=InChI=1S/C17H20N2O4S/c1-5-11-9(2)24-17(14(11)15(18)20)19-16(21)10-6-7-12(22-3)13(8-10)23-4/h6-8H,5H2,1-4H3,(H2,18,20)(H,19,21) INCHIAUX=HBNJJGXPHMEBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123379 SCANS=20943 54.297112 3179.0 65.998306 3098.0 68.995338 5654.0 73.960838 3235.0 83.024834 21554.0 92.385773 3263.0 103.001038 3118.0 104.297852 3606.0 106.029877 13802.0 111.014732 9482.0 112.985497 5835.0 113.043182 19922.0 118.992783 2762.0 123.009033 4210.0 123.045776 2620.0 124.353554 2608.0 132.045883 27715.0 133.040802 46334.0 136.223236 2812.0 138.038437 34639.0 139.046234 136551.0 140.053802 41438.0 148.064331 103999.0 149.072098 39120.0 150.002563 15139.0 150.01947 12143.0 151.010162 3033.0 151.027664 3453.0 164.039658 16177.0 164.988937 11815.0 165.02475 3058.0 166.033295 337952.0 168.990341 2872.0 177.007172 4438.0 180.066528 52746.0 181.04895 3374.0 182.005035 3312.0 182.052063 103869.0 197.027847 5976.0 209.039047 12798.0 209.820007 3219.0 209.8405 4920.0 245.075577 27174.0 271.054413 23899.0 273.070679 16748.0 274.05423 12196.0 280.983978 4248.0 285.070312 13295.0 288.067993 3802.0 299.049011 47654.0 304.10199 9735.0 313.065765 28424.0 314.072205 12018.0 317.060059 47480.0 326.989838 3569.0 329.095306 23763.0 331.07608 5874.0 332.083252 25345.0 346.978271 26514.0 347.107208 1116400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123380 PEPMASS=349.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,4-dimethoxyphenyl)carbonylamino]-4-ethyl-5-methylthiophene-3-carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1c(C)sc(N=C(O)c2ccc(OC)c(OC)c2)c1C(N)=O INCHI=InChI=1S/C17H20N2O4S/c1-5-11-9(2)24-17(14(11)15(18)20)19-16(21)10-6-7-12(22-3)13(8-10)23-4/h6-8H,5H2,1-4H3,(H2,18,20)(H,19,21) INCHIAUX=HBNJJGXPHMEBOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123380 SCANS=20944 53.03907 35559.0 62.67366 2367.0 65.039001 5178.0 66.046661 13888.0 66.738739 2660.0 68.99762 10153.0 69.033813 4647.0 72.959869 2444.0 75.887939 2648.0 77.038597 2845.0 79.018303 4567.0 79.054489 77205.0 81.033493 5580.0 81.070107 14869.0 82.041618 4343.0 91.054161 3202.0 92.025673 3617.0 93.032867 2837.0 94.041367 34765.0 95.049026 12157.0 98.035942 13450.0 104.273163 3504.0 105.033409 6381.0 106.073051 4612.0 109.028671 23238.0 109.064728 49701.0 111.007729 6648.0 121.028389 3720.0 122.036072 55608.0 126.031326 38205.0 137.059402 4022.0 141.054459 6647.0 154.025681 3353.0 155.070297 60726.0 159.033249 2694.0 165.054535 2159380.0 166.032959 2878.0 166.057739 24324.0 194.02713 18153.0 206.872498 2922.0 277.918823 2963.0 332.094543 1038586.0 349.197571 12430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123381 PEPMASS=356.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-chlorophenyl)-N-({[2-(2-methylindol-3-yl)ethyl]amino}carbonyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)N=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClN3O2/c1-12-15(16-7-2-3-8-17(16)22-12)9-10-21-19(25)23-18(24)13-5-4-6-14(20)11-13/h2-8,11,22H,9-10H2,1H3,(H2,21,23,24,25) INCHIAUX=ZEVYCQPUTLTHNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123381 SCANS=20945 51.023571 7180.0 53.039322 4893.0 56.085209 3799.0 58.379749 3220.0 65.656708 3663.0 69.992973 5288.0 86.999939 23842.0 88.55117 3452.0 91.048607 3373.0 91.054123 23815.0 92.38736 4739.0 95.049721 3868.0 101.694267 3651.0 104.291779 3595.0 113.015282 226031.0 115.05439 30140.0 116.0625 3672.0 117.057419 53979.0 117.069923 84795.0 118.065804 12549.0 118.664398 4360.0 129.010162 16472.0 129.070236 26052.0 130.065018 95202.0 131.073654 12012.0 131.085327 65925.0 132.08107 19351.0 138.994568 645210.0 139.40419 3527.0 140.991455 36591.0 141.069412 51303.0 142.065567 14380.0 143.073013 1276964.0 144.080688 46240.0 145.084183 40953.0 146.096802 4798.0 154.065491 4279.0 156.021133 931534.0 156.080688 71315.0 157.08847 56176.0 158.096481 7822664.0 171.0914 14300.0 172.076797 4158.0 173.107025 5312.0 175.123123 17652.0 183.091217 16331.0 184.06192 17933.0 184.075577 24140.0 199.086777 53586.0 201.102264 768163.0 209.273712 11944.0 225.042709 7832.0 266.991852 3795.0 278.073303 6709.0 296.083405 8106.0 309.901611 4950.0 339.088959 13678.0 356.114899 198255.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123382 PEPMASS=354.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-chlorophenyl)-N-({[2-(2-methylindol-3-yl)ethyl]amino}carbonyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)N=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClN3O2/c1-12-15(16-7-2-3-8-17(16)22-12)9-10-21-19(25)23-18(24)13-5-4-6-14(20)11-13/h2-8,11,22H,9-10H2,1H3,(H2,21,23,24,25) INCHIAUX=ZEVYCQPUTLTHNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123382 SCANS=20946 66.764633 2358.0 136.248932 3026.0 144.082169 3800.0 154.006454 445760.0 173.108337 1284503.0 175.063812 5130.0 199.087204 56524.0 209.962433 5501.0 311.094574 3743.0 354.101318 116687.0 354.149017 5228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123383 PEPMASS=378.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-chlorophenyl)-N-({[2-(2-methylindol-3-yl)ethyl]amino}carbonyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)N=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClN3O2/c1-12-15(16-7-2-3-8-17(16)22-12)9-10-21-19(25)23-18(24)13-5-4-6-14(20)11-13/h2-8,11,22H,9-10H2,1H3,(H2,21,23,24,25) INCHIAUX=ZEVYCQPUTLTHNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123383 SCANS=20947 52.348671 2535.0 55.720089 2557.0 61.885841 2355.0 73.956352 2760.0 83.354713 2504.0 91.706467 3434.0 99.804176 2560.0 101.312637 2452.0 143.07338 5768.0 145.034378 3349.0 158.096649 38982.0 159.099533 15068.0 178.003021 31276.0 185.639008 2696.0 197.104965 167044.0 222.10083 3085.0 223.084213 275517.0 238.130478 2445.0 264.110138 3204.0 269.044159 4556.0 378.097809 1933915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123384 PEPMASS=400.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-chlorophenyl)-N-({[2-(2-methylindol-3-yl)ethyl]amino}carbonyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)N=C(O)c1cccc(Cl)c1 INCHI=InChI=1S/C19H18ClN3O2/c1-12-15(16-7-2-3-8-17(16)22-12)9-10-21-19(25)23-18(24)13-5-4-6-14(20)11-13/h2-8,11,22H,9-10H2,1H3,(H2,21,23,24,25) INCHIAUX=ZEVYCQPUTLTHNJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123384 SCANS=20948 63.47427 2828.0 69.320549 2395.0 73.980453 2839.0 80.899597 2150.0 82.061729 2216.0 92.408279 2997.0 92.966942 2527.0 103.787453 2200.0 122.018547 2369.0 136.255875 2727.0 154.006775 2556.0 173.107834 3097.0 267.052673 2199.0 409.559692 2336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123385 PEPMASS=518.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208187 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)N=C(O)C23OC(=O)OC=CC(C)(O)C1=O INCHI=InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26-,27+,28+/m0/s1 INCHIAUX=LAJXCUNOQSHRJO-LODWORMISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123385 SCANS=20949 73.51474 2791.0 81.874763 2901.0 93.529709 3191.0 156.041306 13069.0 184.072739 5201.0 198.937897 2825.0 223.265579 2973.0 240.099319 13742.0 251.468826 2778.0 268.129242 6092.0 316.130371 3535.0 322.142242 3033.0 326.148956 5308.0 337.162598 5322.0 347.148895 4555.0 351.142944 14262.0 365.159546 17376.0 368.147858 3452.0 383.16861 17990.0 412.190247 2846.0 428.220123 18818.0 430.202545 24266.0 438.203186 3522.0 456.213928 142922.0 474.224426 975897.0 518.214417 1100531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123386 PEPMASS=478.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208187 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)N=C(O)C23OC(=O)OC=CC(C)(O)C1=O INCHI=InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26-,27+,28+/m0/s1 INCHIAUX=LAJXCUNOQSHRJO-LODWORMISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123386 SCANS=20950 50.17495 3479.0 53.002689 4153.0 53.03912 13553.0 55.018269 7127.0 55.054729 15935.0 57.033951 3426.0 61.738548 3084.0 64.218193 3494.0 65.038986 19956.0 65.483177 2975.0 67.054619 44436.0 69.033867 64768.0 69.066353 6554.0 69.070297 120055.0 79.054497 69993.0 81.07016 39415.0 83.013039 5319.0 83.049393 16753.0 83.085762 3262.0 91.054352 728776.0 91.514664 4001.0 93.069946 105319.0 94.065651 4793.0 95.049232 19463.0 95.085587 38134.0 97.064697 27750.0 103.053879 35759.0 105.033501 5439.0 105.069893 124540.0 106.064972 4262.0 107.04921 15025.0 107.08551 52351.0 108.08078 4731.0 109.064987 32531.0 109.101227 4028.0 111.04425 5186.0 111.080498 44721.0 115.054199 34810.0 116.062317 25780.0 117.069801 72420.0 118.065308 5722.0 119.049072 22164.0 119.085602 80194.0 120.080719 319339.0 121.064888 54194.0 121.101097 34430.0 122.060097 4162.0 123.080383 28428.0 125.059647 595881.0 128.049637 25457.0 128.062134 32466.0 129.069824 68348.0 130.065781 3529.0 130.077591 4178.0 131.08548 183979.0 132.080582 7872.0 133.064575 26059.0 133.100983 41556.0 134.060593 3747.0 135.080322 56700.0 136.075546 5019.0 137.059418 3735.0 137.096024 5058.0 139.075439 13731.0 141.018234 23352.0 141.069626 46855.0 142.07782 14788.0 143.085297 71931.0 144.05722 13993.0 144.080826 16851.0 145.064789 16498.0 145.100998 44684.0 146.060028 109042.0 146.071701 7870.0 146.096069 3953.0 147.068207 7161.0 147.080521 31575.0 148.075958 7359.0 149.059952 4392.0 149.083252 5486.0 149.095932 67601.0 151.075333 6135.0 153.070084 13918.0 154.087372 5258.0 155.070343 77853.0 155.085587 39179.0 156.08107 3992.0 156.093689 19230.0 157.064896 12987.0 157.101349 40602.0 158.096069 3999.0 159.06691 7829.0 159.080368 157171.0 159.117081 4823.0 160.075409 19702.0 160.088531 5298.0 161.082703 6209.0 161.096252 22253.0 162.090485 4524.0 163.111832 5549.0 165.069412 25326.0 165.09137 4748.0 166.077896 17746.0 167.085831 24964.0 169.101608 26293.0 170.095322 5898.0 170.110092 6318.0 171.080704 17939.0 171.117096 33825.0 172.07489 26022.0 172.112228 3692.0 173.0961 15470.0 173.132156 7192.0 174.091568 13189.0 177.090988 96418.0 178.078369 16687.0 179.085785 30536.0 180.093369 17850.0 181.101746 29739.0 182.094559 4432.0 182.110443 4941.0 183.081467 4980.0 183.116653 18356.0 184.07576 13944.0 185.096039 11353.0 185.132156 13792.0 186.091431 6125.0 186.128296 13239.0 187.111542 6173.0 188.106857 6979.0 189.128326 5511.0 191.085129 5048.0 192.093384 18295.0 193.101425 35344.0 194.111206 7409.0 195.117767 45176.0 196.075272 4480.0 196.109314 3745.0 197.098419 6344.0 197.132324 8028.0 198.091263 16308.0 199.112747 5615.0 200.106857 16575.0 205.101074 14396.0 206.110245 4313.0 207.116608 21839.0 207.833679 3707.0 207.853851 16323.0 208.125656 7680.0 209.132706 14400.0 210.091568 19219.0 210.125336 5463.0 211.111725 17373.0 212.106705 18398.0 213.127411 16335.0 213.163086 4896.0 217.102676 4142.0 218.109833 5908.0 219.11676 7883.0 221.080444 21744.0 221.132858 6858.0 222.090714 13912.0 222.127869 6878.0 223.148712 14198.0 224.105545 24875.0 224.143387 4316.0 225.128494 5164.0 226.123215 18144.0 227.143021 6342.0 233.090988 4178.0 233.132584 6295.0 234.094223 3820.0 236.107803 19228.0 236.143326 5299.0 238.122589 41932.0 239.107208 3831.0 239.143326 4753.0 240.137238 23493.0 241.158844 15884.0 247.14653 15224.0 249.126221 6223.0 250.122635 38297.0 251.143539 29564.0 252.100983 4279.0 252.138229 30055.0 253.159225 4524.0 254.116608 4250.0 254.151459 4158.0 256.132965 5480.0 258.148438 163129.0 264.137054 11053.0 266.1539 7141.0 268.133545 6288.0 269.153656 44401.0 278.154022 17376.0 279.136292 15257.0 282.149811 3268.0 284.164673 17704.0 288.136627 3855.0 290.152924 37089.0 294.148956 12132.0 296.164551 6973.0 297.148956 14623.0 308.164368 40957.0 310.142853 7001.0 310.179321 94612.0 313.14389 6663.0 315.160492 15744.0 318.183899 31699.0 320.196533 5020.0 331.158264 5419.0 336.195465 73208.0 338.210327 27933.0 341.13797 16571.0 346.178589 5156.0 350.17804 3821.0 352.190735 16210.0 358.177155 7065.0 364.188965 14056.0 370.215881 15630.0 371.196259 5053.0 373.215271 17406.0 374.209778 14365.0 376.186035 26231.0 388.22757 41209.0 392.221283 5927.0 394.16153 14021.0 398.212219 45826.0 406.238251 19827.0 414.821991 4288.0 416.158234 3453.0 416.221191 147475.0 417.206512 26479.0 420.179382 54776.0 432.216034 13316.0 434.23172 123623.0 460.211334 137282.0 478.221771 205029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123387 PEPMASS=494.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208187 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)N=C(O)C23OC(=O)OC=CC(C)(O)C1=O INCHI=InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26-,27+,28+/m0/s1 INCHIAUX=LAJXCUNOQSHRJO-LODWORMISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123387 SCANS=20951 71.050087 11619.0 73.950668 2857.0 80.965088 4203.0 82.398453 2905.0 83.049797 4038.0 83.635193 3024.0 85.029503 13730.0 85.478447 2489.0 97.065788 4236.0 99.045341 11774.0 101.548698 2414.0 107.03775 2978.0 107.050293 14055.0 116.050827 4059.0 118.066422 11956.0 121.065887 17486.0 123.045052 11132.0 125.06086 36507.0 149.061188 10930.0 157.053772 2634.0 161.095856 2890.0 162.58226 2634.0 172.076538 5595.0 174.404221 2479.0 184.077118 3123.0 189.092529 2536.0 198.091797 4505.0 207.727188 17075.0 210.092377 9297.0 212.070541 2615.0 236.639038 2394.0 240.10257 5151.0 264.139954 6043.0 269.105957 15768.0 275.520447 3607.0 279.12381 3604.0 282.1492 25589.0 306.148682 2659.0 315.147827 2542.0 323.152863 5807.0 360.161865 14149.0 361.21759 11542.0 370.181976 3957.0 406.20816 3187.0 414.206055 5358.0 450.226837 21898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123388 PEPMASS=540.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208187 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)N=C(O)C23OC(=O)OC=CC(C)(O)C1=O INCHI=InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26-,27+,28+/m0/s1 INCHIAUX=LAJXCUNOQSHRJO-LODWORMISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123388 SCANS=20952 50.515259 2525.0 67.703308 2319.0 69.118141 2314.0 104.292442 2652.0 125.060333 2538.0 136.218582 3388.0 231.335449 2928.0 277.481171 2753.0 500.243774 2980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123389 PEPMASS=204.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-1-phenyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)nc(=O)n1-c1ccccc1 INCHI=InChI=1S/C10H9N3O2/c11-8-6-9(14)12-10(15)13(8)7-4-2-1-3-5-7/h1-6H,11H2,(H,12,14,15) INCHIAUX=OSEUDSKXNZLSRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123389 SCANS=20953 53.03915 6351.0 54.012749 3267.0 56.96537 13411.0 60.231171 2941.0 61.04007 8033.0 67.029533 21367.0 68.013519 439369.0 72.559158 3042.0 73.950699 3120.0 77.039467 25201.0 81.033821 5126.0 82.394539 4727.0 84.959953 18850.0 85.039902 235330.0 86.024002 42091.0 89.038513 31459.0 91.054443 7060.0 92.049599 41183.0 94.065277 516846.0 95.049217 81164.0 106.065247 5293.0 111.019287 5302.0 116.04953 226147.0 116.951767 7175.0 118.065147 106556.0 119.06041 552598.0 120.044403 451003.0 127.028259 11686.0 127.531052 4377.0 130.536636 3556.0 133.07663 4291.0 134.06015 16868.0 134.961472 4983.0 137.071014 442753.0 143.060791 21890.0 144.044464 2177508.0 145.03952 25950.0 148.531281 13092.0 160.039917 13689.0 161.070984 4417745.0 162.054932 1718337.0 180.955505 4166.0 187.050125 115608.0 204.076752 6211675.0 215.143112 4004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123390 PEPMASS=226.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-1-phenyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)nc(=O)n1-c1ccccc1 INCHI=InChI=1S/C10H9N3O2/c11-8-6-9(14)12-10(15)13(8)7-4-2-1-3-5-7/h1-6H,11H2,(H,12,14,15) INCHIAUX=OSEUDSKXNZLSRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123390 SCANS=20954 56.747398 1891.0 56.965519 3280.0 60.485771 1926.0 66.736198 2290.0 68.973991 2233.0 93.460037 2049.0 103.822403 1975.0 113.01223 2283.0 167.068604 2198.0 205.705154 2112.0 210.919724 2817.0 218.578781 2739.0 226.040894 1932.0 226.059265 31697.0 226.097626 2795.0 226.161362 2831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123391 PEPMASS=202.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-1-phenyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)nc(=O)n1-c1ccccc1 INCHI=InChI=1S/C10H9N3O2/c11-8-6-9(14)12-10(15)13(8)7-4-2-1-3-5-7/h1-6H,11H2,(H,12,14,15) INCHIAUX=OSEUDSKXNZLSRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123391 SCANS=20955 52.19957 1883.0 60.533691 1903.0 83.025009 13928.0 111.219803 2033.0 111.284073 1892.0 118.656059 2376.0 119.544548 2012.0 130.702423 2067.0 131.726974 1939.0 216.102829 2270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123392 PEPMASS=233.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoalantolactone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12 INCHI=InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11?,12-,13?,15+/m0/s1 INCHIAUX=CVUANYCQTOGILD-PQNSMMMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123392 SCANS=20956 53.039101 13536.0 55.018581 2688.0 55.054642 40978.0 56.965221 3803.0 57.033958 3225.0 57.070339 5159.0 62.830101 3133.0 65.039009 11986.0 67.054611 121953.0 69.033951 11455.0 69.070251 57705.0 79.054489 131291.0 81.070091 280946.0 83.0495 4636.0 83.085892 34966.0 91.054314 255259.0 93.063362 6390.0 93.069939 172745.0 95.049057 11704.0 95.085579 288564.0 97.064934 15493.0 103.053932 20297.0 105.069817 566604.0 107.049133 11208.0 107.085388 122818.0 109.064949 12828.0 109.101059 58205.0 111.080643 10985.0 115.054031 14971.0 116.061867 14889.0 117.069794 108528.0 119.049232 31053.0 119.085487 179363.0 121.064278 20583.0 121.101288 34985.0 123.043983 3320.0 123.080383 17073.0 123.11657 3881.0 125.059357 11429.0 129.069748 29745.0 130.077438 18844.0 131.085449 357685.0 132.093857 11838.0 133.064743 56252.0 133.10112 149268.0 134.109329 4045.0 135.044189 14680.0 135.080185 15030.0 135.116745 10999.0 136.192139 3090.0 137.059708 50644.0 139.075012 13314.0 141.069717 18122.0 142.07843 4549.0 143.08548 34145.0 144.093277 22902.0 145.065155 23711.0 145.101089 294253.0 147.080185 16318.0 147.116898 91771.0 148.124603 12847.0 149.05957 11052.0 149.095764 12287.0 151.075302 136160.0 154.07753 4740.0 155.085403 56454.0 156.09346 11861.0 157.100937 36726.0 158.072815 15837.0 158.10936 11394.0 159.08046 68817.0 159.116745 312619.0 160.12468 18399.0 161.132339 207417.0 163.074615 25842.0 165.090179 10097.0 167.085236 15768.0 168.092697 4866.0 169.100998 55595.0 171.116455 6179.0 172.123947 4981.0 173.096069 162217.0 173.131821 18173.0 175.110992 15921.0 177.090805 122405.0 182.108917 45827.0 185.132645 5789.0 187.111359 11734.0 187.147919 462208.0 189.163452 13034.0 191.106323 20905.0 197.132355 90013.0 200.119736 4138.0 205.158783 22048.0 215.142914 317251.0 233.153229 517229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123393 PEPMASS=215.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoalantolactone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12 INCHI=InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11?,12-,13?,15+/m0/s1 INCHIAUX=CVUANYCQTOGILD-PQNSMMMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123393 SCANS=20957 53.039051 6677.0 55.01841 10250.0 55.05471 15420.0 56.965309 4593.0 57.033989 4052.0 65.038811 5514.0 67.054604 62795.0 69.033836 61133.0 69.070198 27907.0 71.049408 10253.0 74.096626 6707.0 79.054543 79499.0 81.064789 4604.0 81.070107 120741.0 83.048973 3801.0 84.960037 5536.0 91.054314 138352.0 91.060913 4714.0 93.069946 111338.0 95.04911 17579.0 95.085503 83729.0 103.054062 10866.0 104.272392 2941.0 105.069817 367124.0 107.049011 13712.0 107.085449 92191.0 109.064781 35249.0 109.101669 4370.0 115.054123 18006.0 116.061798 21744.0 117.069794 108966.0 119.049011 5650.0 119.085533 129289.0 119.095268 5940.0 121.064613 48112.0 121.101334 12166.0 123.080383 15967.0 128.06218 22264.0 129.069717 54964.0 129.663589 2581.0 130.077805 30019.0 131.048859 6255.0 131.08548 339669.0 133.064606 17642.0 133.10112 77833.0 135.0802 25062.0 141.069809 66590.0 142.077652 35583.0 143.085632 90240.0 144.057114 5785.0 144.09343 21004.0 145.065491 32255.0 145.10112 321099.0 146.108917 12074.0 147.080566 26128.0 147.116592 13707.0 153.06987 36159.0 154.077759 43337.0 155.085434 196458.0 156.093277 44401.0 157.100983 81925.0 158.07254 14167.0 158.10907 15987.0 159.044495 34495.0 159.080338 183096.0 159.116669 195889.0 160.08728 3860.0 161.096039 12003.0 161.132217 70621.0 167.085388 105887.0 168.093201 44673.0 169.101074 205578.0 171.080551 6440.0 171.116791 42891.0 172.087814 6104.0 172.124008 12261.0 173.096115 119027.0 173.132156 64697.0 175.038177 6550.0 176.938599 5461.0 181.101089 16588.0 182.108887 155568.0 185.096146 9931.0 185.131912 21041.0 186.103973 11759.0 187.073975 3496.0 187.112457 32715.0 187.147888 258080.0 197.132339 290317.0 200.119247 14232.0 204.9319 3250.0 208.851547 5195.0 213.129211 2781.0 215.070068 41039.0 215.142929 1013769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123394 PEPMASS=374.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-(2-thienyl)thiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidin e-2-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCCC2C(=O)O)sc2nc(-c3cccs3)ccc12 INCHI=InChI=1S/C17H15N3O3S2/c18-13-9-5-6-10(12-4-2-8-24-12)19-15(9)25-14(13)16(21)20-7-1-3-11(20)17(22)23/h2,4-6,8,11H,1,3,7,18H2,(H,22,23)/t11-/m0/s1 INCHIAUX=RZWGMDBJTMOMTK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123394 SCANS=20958 54.483311 3095.0 67.142616 2787.0 70.065483 37648.0 81.919746 2947.0 92.368797 3173.0 99.589981 2631.0 99.978821 2824.0 113.877861 2739.0 116.070709 3946.0 160.021164 16506.0 161.337921 2694.0 185.017883 2918.0 187.032043 107474.0 198.024689 21731.0 203.993256 497592.0 223.423843 2690.0 228.987442 31660.0 231.004028 1279976.0 233.019119 25536.0 234.001556 2815.0 258.99884 1998230.0 277.009338 47408.0 307.628082 2984.0 330.073425 4592.0 374.06189 263905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123395 PEPMASS=372.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-(2-thienyl)thiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidin e-2-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCCC2C(=O)O)sc2nc(-c3cccs3)ccc12 INCHI=InChI=1S/C17H15N3O3S2/c18-13-9-5-6-10(12-4-2-8-24-12)19-15(9)25-14(13)16(21)20-7-1-3-11(20)17(22)23/h2,4-6,8,11H,1,3,7,18H2,(H,22,23)/t11-/m0/s1 INCHIAUX=RZWGMDBJTMOMTK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123395 SCANS=20959 57.033699 11670.0 57.975052 20225.0 68.049637 3487.0 72.299026 2828.0 72.974602 12135.0 73.961121 2995.0 82.403679 2921.0 83.049583 3456.0 83.838631 2701.0 87.924393 2885.0 92.049873 15987.0 103.919922 4424.0 104.294991 4119.0 108.044838 4058.0 110.060791 171445.0 114.05545 30124.0 118.666542 2951.0 183.001328 11973.0 185.01709 10597.0 191.994141 37610.0 197.017197 11305.0 215.993729 35754.0 216.989578 813798.0 228.989517 23103.0 229.997101 65039.0 230.020569 4354.0 231.005157 343850.0 233.020691 10498.0 233.337326 2800.0 235.926743 5080.0 240.992233 3146.0 256.98465 5312.0 258.999908 4846.0 269.016876 3010.0 269.992584 14478.0 271.035858 10352.0 274.994476 15232.0 283.004913 3933.0 283.036255 29047.0 285.053375 3626.0 300.064789 18815.0 310.044891 2956.0 311.031586 15843.0 328.058197 858703.0 354.037537 233886.0 372.047913 243329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123396 PEPMASS=745.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-(2-thienyl)thiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidin e-2-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCCC2C(=O)O)sc2nc(-c3cccs3)ccc12 INCHI=InChI=1S/C17H15N3O3S2/c18-13-9-5-6-10(12-4-2-8-24-12)19-15(9)25-14(13)16(21)20-7-1-3-11(20)17(22)23/h2,4-6,8,11H,1,3,7,18H2,(H,22,23)/t11-/m0/s1 INCHIAUX=RZWGMDBJTMOMTK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123396 SCANS=20960 52.320518 3005.0 57.656181 3167.0 67.791054 3025.0 75.257004 2899.0 77.745903 3106.0 110.060654 35370.0 112.359451 3976.0 114.056129 3393.0 114.849663 3171.0 136.221359 3095.0 145.617889 3193.0 216.989548 158611.0 228.989487 5172.0 229.998047 9886.0 231.005524 81684.0 283.03833 3442.0 300.013367 3634.0 309.383026 3484.0 319.488617 3036.0 328.05838 93678.0 354.036987 40965.0 372.047638 244573.0 517.168945 3744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123397 PEPMASS=396.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S)-1-[(3-amino-6-(2-thienyl)thiopheno[2,3-b]pyridin-2-yl)carbonyl]pyrrolidin e-2-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(C(=O)N2CCCC2C(=O)O)sc2nc(-c3cccs3)ccc12 INCHI=InChI=1S/C17H15N3O3S2/c18-13-9-5-6-10(12-4-2-8-24-12)19-15(9)25-14(13)16(21)20-7-1-3-11(20)17(22)23/h2,4-6,8,11H,1,3,7,18H2,(H,22,23)/t11-/m0/s1 INCHIAUX=RZWGMDBJTMOMTK-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123397 SCANS=20961 51.209579 2250.0 73.947929 2433.0 92.370613 3427.0 135.231079 2782.0 136.205368 2963.0 138.052414 64157.0 138.06427 2239.0 157.960495 2853.0 248.565674 2500.0 254.999619 3428.0 298.990936 22763.0 395.990265 4399.0 396.044037 74463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123398 PEPMASS=466.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C26H26ClNO5/c1-4-33-26(31)23-14(2)28-19-11-17(15-5-8-18(27)9-6-15)12-21(30)25(19)24(23)16-7-10-20(29)22(13-16)32-3/h5-10,13,17,24,28-29H,4,11-12H2,1-3H3 INCHIAUX=ZBYWPMOVCAPZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123398 SCANS=20962 51.010361 2436.0 55.27795 3082.0 56.408279 2843.0 65.003067 28619.0 65.006142 3400.0 66.444168 3020.0 67.018547 11672.0 82.411346 3439.0 83.013321 6576.0 91.018799 73920.0 95.013786 24644.0 98.548668 2938.0 101.90303 2798.0 108.014076 4886.0 108.021751 89479.0 109.029427 12978.0 111.000832 6870.0 111.00872 60595.0 123.00853 29915.0 123.045128 53118.0 124.006607 4466.0 124.016563 83333.0 136.986954 3364.0 139.003403 13106.0 144.045212 4504.0 146.024612 6891.0 147.032242 13764.0 149.048035 38821.0 150.032089 3119.0 158.060699 37649.0 174.019379 5761.0 178.087631 48990.0 181.037994 24751.0 188.035004 3079.0 201.045731 3562.0 211.06395 5419.0 212.072922 4603.0 228.689194 2971.0 230.082245 92138.0 238.050751 3885.0 239.057739 22563.0 240.063614 4604.0 252.05896 16518.0 254.037735 59864.0 259.040161 6486.0 268.053436 63578.0 270.037323 5580.0 270.069183 124446.0 272.050293 9393.0 272.084808 20396.0 284.058014 4996.0 284.091919 44776.0 296.046936 4672.0 296.090881 6741.0 298.027069 12761.0 312.088837 5685.0 314.058685 5263.0 327.066437 30328.0 340.07251 3022.0 342.089355 51319.0 359.069183 4100.0 360.078308 17162.0 362.059967 12570.0 363.067352 6747.0 364.073822 11996.0 376.074432 69547.0 378.090302 275517.0 388.074127 13065.0 390.054199 45804.0 404.069977 58546.0 405.078857 3638.0 420.098053 3006.0 436.095673 16405.0 451.119446 5326.0 466.142792 1679667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123399 PEPMASS=512.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,6,7, 8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OC)c1 INCHI=InChI=1S/C26H26ClNO5/c1-4-33-26(31)23-14(2)28-19-11-17(15-5-8-18(27)9-6-15)12-21(30)25(19)24(23)16-7-10-20(29)22(13-16)32-3/h5-10,13,17,24,28-29H,4,11-12H2,1-3H3 INCHIAUX=ZBYWPMOVCAPZIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123399 SCANS=20963 50.1903 2175.0 55.636379 2409.0 71.92205 2156.0 72.732239 2459.0 79.958893 2948.0 80.732407 2179.0 93.823334 2528.0 101.323036 2540.0 111.363777 2554.0 142.631775 3021.0 193.207535 2733.0 213.112823 3772.0 378.091583 4429.0 466.144592 45867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123400 PEPMASS=427.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(1E)-2-(2-ethoxynaphthyl)-1-azavinyl]-2-[5-methyl-2-(methylethyl)phenoxy]ac etamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2ccccc2c1C=NN=C(O)COc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H28N2O3/c1-5-29-23-13-11-19-8-6-7-9-21(19)22(23)15-26-27-25(28)16-30-24-14-18(4)10-12-20(24)17(2)3/h6-15,17H,5,16H2,1-4H3,(H,27,28)/b26-15+ INCHIAUX=NFMUFORNZAYQRF-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123400 SCANS=20964 68.606697 2508.0 70.065498 10842.0 73.946274 2983.0 75.819557 2255.0 91.338203 2216.0 102.806953 2681.0 104.277092 3167.0 104.367867 2318.0 138.149063 2345.0 189.441299 2592.0 237.098389 6099.0 247.447708 2833.0 342.035217 4437.0 385.150848 11254.0 398.159668 15841.0 416.076691 3185.0 427.198334 1128607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123401 PEPMASS=405.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(1E)-2-(2-ethoxynaphthyl)-1-azavinyl]-2-[5-methyl-2-(methylethyl)phenoxy]ac etamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2ccccc2c1C=NN=C(O)COc1cc(C)ccc1C(C)C INCHI=InChI=1S/C25H28N2O3/c1-5-29-23-13-11-19-8-6-7-9-21(19)22(23)15-26-27-25(28)16-30-24-14-18(4)10-12-20(24)17(2)3/h6-15,17H,5,16H2,1-4H3,(H,27,28)/b26-15+ INCHIAUX=NFMUFORNZAYQRF-CVKSISIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123401 SCANS=20965 56.049938 3244.0 59.061001 10448.0 64.977928 4314.0 66.740463 2570.0 71.060753 44520.0 73.950478 3272.0 80.94812 3052.0 82.395103 3365.0 84.031982 4006.0 91.05423 16714.0 92.372147 3590.0 93.069946 12925.0 99.055069 5801.0 105.070007 19310.0 107.122017 3149.0 108.056877 18535.0 109.064827 15645.0 112.514198 2547.0 115.054077 105054.0 121.064728 89687.0 123.080421 4065.0 128.062057 38737.0 129.069748 37134.0 130.06514 2839.0 135.080353 57661.0 141.069794 14343.0 142.065216 21023.0 143.049164 24283.0 143.085098 19791.0 144.056976 17957.0 145.065125 20024.0 146.059967 12265.0 149.059402 6109.0 152.06163 4609.0 153.069702 22827.0 154.064743 25748.0 155.060577 3479.0 155.072937 3384.0 155.085052 18603.0 157.06456 106322.0 157.078094 4485.0 160.074829 4002.0 163.111588 14603.0 164.071091 3171.0 166.064987 46052.0 166.086456 3501.0 167.073105 6447.0 168.068115 26556.0 169.051804 54820.0 169.076279 152591.0 170.059738 321486.0 171.067307 26348.0 171.081589 4818.0 181.078186 30552.0 182.057327 26996.0 182.073395 15738.0 183.064987 29335.0 183.08313 24228.0 184.076324 32718.0 185.07045 14829.0 185.096161 22320.0 186.078537 3963.0 188.106781 14872.0 191.081573 4546.0 194.060165 4258.0 197.059311 95891.0 198.090836 50629.0 207.113693 3612.0 211.086182 53853.0 212.108124 5791.0 213.10199 11836.0 215.117722 48508.0 225.091827 4001.0 227.079224 3830.0 227.117615 39965.0 231.148499 4633.0 249.159119 5510.0 249.206558 2827.0 255.112198 36468.0 256.121033 11161.0 363.169128 33999.0 387.206207 25297.0 405.216583 555314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123402 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4cccc(O)c4O)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-14-18(33)21(36)23(38)27(42-14)43-25-19(34)15-12(30)5-9(28)6-13(15)41-24(25)10-3-2-4-11(29)17(10)32/h2-6,8,14,16,18,20-23,26-33,35-38H,7H2,1H3/t8-,14+,16-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=ZMDOPLQSOGZPJN-WYHZRQGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123402 SCANS=20966 52.298431 3152.0 63.672119 3208.0 65.00267 16448.0 66.374573 2872.0 66.743118 2968.0 73.186546 3012.0 77.735397 2958.0 82.397636 3095.0 83.013542 7821.0 91.216553 3194.0 92.373161 3530.0 104.282516 3587.0 107.013947 34578.0 108.021347 14954.0 109.029221 20255.0 121.029243 21744.0 135.008499 12652.0 136.509003 3135.0 137.06279 3065.0 148.016281 21801.0 149.024597 3283.0 150.99025 4354.0 151.003708 131165.0 157.968842 3333.0 159.043625 4286.0 163.003174 38843.0 164.0112 7043.0 167.051437 2819.0 169.014725 5097.0 178.998856 59982.0 179.026657 3758.0 183.044983 4853.0 187.039627 5784.0 192.005676 5692.0 199.039627 4624.0 201.054871 5299.0 206.179352 3312.0 211.039856 17342.0 211.353485 2978.0 215.033661 3166.0 216.044159 3867.0 226.027481 16923.0 227.035202 40884.0 229.050278 6400.0 243.029922 150228.0 244.037598 3786.0 245.045486 19095.0 254.022247 35545.0 255.030167 440743.0 271.025024 911541.0 272.031708 19134.0 273.042633 5216.0 283.024811 14095.0 299.019562 23497.0 300.027649 511252.0 301.035339 148201.0 600.041931 3873.0 609.14679 1132860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123403 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4cccc(O)c4O)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-14-18(33)21(36)23(38)27(42-14)43-25-19(34)15-12(30)5-9(28)6-13(15)41-24(25)10-3-2-4-11(29)17(10)32/h2-6,8,14,16,18,20-23,26-33,35-38H,7H2,1H3/t8-,14+,16-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=ZMDOPLQSOGZPJN-WYHZRQGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123403 SCANS=20967 50.166191 3355.0 52.837872 3227.0 53.039059 14446.0 55.018421 18176.0 55.054668 6377.0 57.03397 144554.0 59.049629 7594.0 61.028809 43059.0 63.197319 4119.0 64.503387 3695.0 65.038963 15688.0 68.997368 27267.0 69.033836 115990.0 71.013092 15720.0 71.049477 890222.0 73.02858 41999.0 73.948112 4602.0 75.044319 48185.0 81.033783 49579.0 83.049309 54725.0 85.02861 1176541.0 87.04422 33300.0 91.03907 7123.0 93.033562 23742.0 95.049217 8108.0 97.028412 97847.0 99.043823 22700.0 104.38269 3905.0 109.028397 49986.0 111.007637 73369.0 111.044243 32617.0 121.028374 63369.0 123.043999 15546.0 127.038742 52663.0 129.05455 251905.0 135.044037 6223.0 137.0233 212666.0 145.049561 47232.0 145.063446 5700.0 147.044159 3749.0 147.064774 65649.0 149.023315 35024.0 153.018112 244082.0 155.048386 7370.0 159.044357 4480.0 161.059555 18576.0 163.038712 54097.0 165.018173 185161.0 166.026062 25655.0 173.060043 17455.0 177.018097 4644.0 179.032898 5359.0 183.028625 64317.0 183.044388 11753.0 187.03891 23797.0 191.034012 7358.0 195.029068 20536.0 201.054184 109552.0 205.049271 16891.0 207.027573 7709.0 213.054398 7592.0 215.03299 8231.0 219.028503 8603.0 219.065125 20907.0 228.041519 14520.0 229.049362 347762.0 239.033783 16155.0 247.059494 62614.0 257.043915 246458.0 274.046356 67774.0 275.054779 24498.0 285.039001 135512.0 301.687714 5355.0 303.049469 6784712.0 304.420837 4698.0 315.04834 6433.0 345.059082 13699.0 465.101776 63030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123404 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4cccc(O)c4O)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-14-18(33)21(36)23(38)27(42-14)43-25-19(34)15-12(30)5-9(28)6-13(15)41-24(25)10-3-2-4-11(29)17(10)32/h2-6,8,14,16,18,20-23,26-33,35-38H,7H2,1H3/t8-,14+,16-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=ZMDOPLQSOGZPJN-WYHZRQGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123404 SCANS=20968 52.30962 3954.0 53.038841 3410.0 57.033901 20773.0 58.110371 3510.0 62.638378 3402.0 66.734161 3909.0 71.013023 7594.0 71.045067 4815.0 71.049454 93679.0 73.028358 4163.0 75.04422 5861.0 75.277321 3192.0 83.049294 8356.0 85.028519 88903.0 85.169807 3580.0 87.043861 4559.0 92.366867 6080.0 99.375801 3503.0 123.509048 3367.0 142.546722 3566.0 169.046982 6728.0 170.119644 3940.0 185.041412 19286.0 233.348801 4122.0 237.864731 3825.0 324.023254 134962.0 325.030487 45766.0 331.099365 398249.0 361.039917 6093.0 381.013885 4111.0 395.204651 4303.0 487.083862 22474.0 629.030884 5302.0 633.141907 7404937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123405 PEPMASS=1219.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4cccc(O)c4O)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-16(31)20(35)22(37)26(40-8)39-7-14-18(33)21(36)23(38)27(42-14)43-25-19(34)15-12(30)5-9(28)6-13(15)41-24(25)10-3-2-4-11(29)17(10)32/h2-6,8,14,16,18,20-23,26-33,35-38H,7H2,1H3/t8-,14+,16-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=ZMDOPLQSOGZPJN-WYHZRQGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123405 SCANS=20969 85.602547 5538.0 89.22683 5723.0 92.377312 6816.0 100.399361 5824.0 107.013611 27683.0 121.029404 12935.0 140.618195 5417.0 151.003601 100677.0 151.898941 7233.0 163.003448 11063.0 169.013184 6682.0 178.998871 43691.0 186.1651 7049.0 211.039291 12777.0 226.028259 13504.0 227.034531 26814.0 243.030289 109537.0 254.022293 14655.0 255.03006 293424.0 271.024811 689585.0 272.031677 24180.0 283.024078 10146.0 299.019379 8047.0 300.027618 545934.0 301.035248 100453.0 364.25946 6690.0 446.671326 7056.0 609.146729 1307106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123406 PEPMASS=346.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-3-5-10(23-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=MHXXIVQPTKCUAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123406 SCANS=20970 53.039089 11621.0 57.045261 5616.0 58.995411 4116.0 61.483028 2986.0 79.054314 6926.0 82.401688 3092.0 84.985832 14424.0 85.230751 3009.0 91.054314 12297.0 93.057228 17557.0 94.041199 19372.0 104.049438 58153.0 106.040283 3476.0 106.064957 6007.0 107.048531 3150.0 108.055702 12393.0 109.064781 64641.0 111.042702 4820.0 111.456177 2978.0 114.588043 3433.0 121.051971 40341.0 121.064743 35877.0 122.060043 18362.0 124.050682 5277.0 126.011902 5695.0 129.194794 3551.0 132.044312 55005.0 133.051956 50391.0 134.059982 21685.0 135.043808 4286.0 136.075684 292519.0 137.045715 68540.0 139.991394 27770.0 144.853851 3035.0 144.982895 2755.0 146.059967 16059.0 147.055908 5184.0 147.067841 88165.0 149.046326 136429.0 150.053635 120121.0 150.996613 21401.0 151.061401 257521.0 152.027725 5412.0 153.022659 13598.0 154.007324 4564.0 161.045685 16712.0 162.053818 83821.0 163.061325 108096.0 164.070389 43572.0 164.255264 2854.0 168.022476 62292.0 170.038559 3484.0 177.022766 14045.0 179.056122 3552.0 181.017761 926396.0 183.033707 7443.0 184.446686 3022.0 186.033218 5117.0 195.033463 2431953.0 213.044769 29207.0 222.04393 4988.0 223.028275 3045378.0 236.059891 20778.0 266.980774 3804.0 302.333008 3111.0 311.339081 6761.0 328.085083 21339.0 346.096863 79679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123407 PEPMASS=344.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-3-5-10(23-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=MHXXIVQPTKCUAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123407 SCANS=20971 52.245258 3252.0 56.355461 3042.0 57.975231 68498.0 57.978359 3799.0 65.014214 16320.0 65.998093 23480.0 66.009613 3344.0 71.217987 3380.0 79.030052 136680.0 79.319641 2460.0 80.23082 2888.0 92.025368 10853.0 106.041313 60227.0 118.041924 4296.0 122.036301 15232.0 132.033279 5385.0 134.023666 100101.0 135.031464 12570.0 137.005508 6965.0 138.013412 80373.0 146.025146 69723.0 147.031479 51584.0 147.055878 5411.0 149.047104 1072152.0 151.009827 5805.0 151.992874 3375.0 152.02919 39032.0 160.038925 4957.0 162.055237 3943.0 164.987427 3888.0 165.0271 4046.0 165.042465 27330.0 165.995926 4179.0 179.003738 374329.0 180.011459 1666687.0 181.019226 604711.0 193.019318 56098.0 193.037689 5381.0 194.028259 141654.0 195.014877 5363.0 195.034897 165538.0 221.014145 118553.0 221.037125 5976.0 240.052856 11549.0 255.076492 87736.0 270.099854 80231.0 301.076874 14866.0 329.055908 3324.0 344.082581 583872.0 349.438416 2778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123408 PEPMASS=368.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O3S/c1-20-13-12(14(22)17-8-16-13)19-15(20)24-7-11(21)18-9-3-5-10(23-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=MHXXIVQPTKCUAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123408 SCANS=20972 50.63908 2483.0 52.37326 2250.0 73.956238 2496.0 82.40033 3207.0 93.197617 2456.0 101.407463 2483.0 104.290047 2731.0 107.658722 2761.0 126.765198 2680.0 157.978134 2722.0 165.054764 3962.0 173.043259 4381.0 176.070663 2481.0 190.39003 2344.0 204.007507 61558.0 213.036377 2785.0 218.023361 3557.0 245.01033 23334.0 275.83606 2877.0 368.078094 2664448.0 381.115356 2591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123409 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123409 SCANS=20973 65.039047 21170.0 66.768997 4066.0 68.049637 10404.0 69.008659 4845.0 79.029442 17226.0 81.044853 110587.0 92.049477 42267.0 97.039726 15651.0 106.033737 3724.0 106.039879 130092.0 108.055473 676989.0 110.06012 14943.0 120.044273 2311866.0 124.050507 80271.0 132.044449 13439.0 133.050674 39864.0 134.034805 66733.0 134.045898 15136.0 148.061691 74098.0 149.045776 13541.0 152.045334 7745.0 176.056473 3176819.0 177.06517 6287.0 195.065582 4529.0 197.081467 4559.0 210.56955 5369.0 217.082779 4076.0 222.076569 13611.0 250.072296 29882.0 267.097931 12365.0 268.081482 6523.0 269.11264 8089.0 295.093109 3342313.0 296.078461 4974.0 299.088715 5102.0 305.097198 7291.0 313.103546 418242.0 316.783356 4148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123410 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123410 SCANS=20974 62.304771 3117.0 66.009216 21161.0 72.432411 3162.0 76.394997 3429.0 84.045357 32995.0 85.029327 6786.0 92.050499 133440.0 92.416962 4059.0 102.05603 60189.0 104.025223 6141.0 104.331177 3743.0 105.033546 4374.0 106.041153 7092.0 109.368629 3512.0 116.565353 2913.0 117.046387 22129.0 119.036339 70290.0 120.020439 11534.0 128.035461 133016.0 131.036484 3571.0 132.044281 586495.0 133.028656 4414.0 133.052185 14034.0 135.056564 125387.0 136.040604 131864.0 146.046021 48790.0 146.961243 16951.0 147.031433 13983.0 147.056641 55037.0 157.039749 19059.0 159.092834 4730.0 161.072479 17114.0 162.042282 79850.0 164.034363 83152.0 170.072632 3850.0 174.042511 48325.0 174.956757 15300.0 175.050171 662699.0 176.058243 52042.0 177.103622 148988.0 197.083755 5001.0 198.065933 3069.0 203.083206 64663.0 207.040039 383523.0 208.676361 17167.0 220.08522 6831.0 221.093521 129846.0 222.078659 23243.0 224.09462 38118.0 225.077423 3438.0 247.074982 3858.0 249.089294 7413.0 250.0737 13611.0 265.08374 19779.0 267.100006 47656.0 268.084076 38507.0 269.064148 3597.0 282.135681 5554.0 284.104553 4588.0 291.135956 5384.0 292.096344 23354.0 292.145172 3219.0 293.079651 61721.0 303.847717 6705.0 304.852295 4224.0 304.914459 12960.0 308.115082 4772.0 309.146027 13146.0 310.106293 18070.0 311.090027 425465.0 318.830872 4261.0 326.125031 6053.0 327.845245 4298.0 334.144165 14241.0 335.127014 34437.0 336.115845 4928.0 352.152161 11133.0 353.136719 43994.0 354.116089 4436.0 371.837219 4626.0 378.132202 41968.0 379.117645 4894.0 396.142395 98825.0 397.126617 5358.0 421.812103 3939.0 422.122742 99001.0 423.105713 5213.0 440.132843 2080035.0 761.934265 4099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123411 PEPMASS=221.577 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123411 SCANS=20975 53.039242 3337.0 56.049919 42908.0 56.404228 3387.0 61.01096 5190.0 62.018742 4046.0 65.038902 17554.0 66.128593 2856.0 68.02462 2880.0 69.008621 6675.0 79.0214 3397.0 79.029167 3415.0 81.045029 34020.0 82.431923 3324.0 83.829323 2888.0 84.044533 1152481.0 85.028488 14687.0 85.047836 17727.0 90.033798 15268.0 91.041817 23675.0 92.049522 21063.0 97.03936 4026.0 98.03746 3426.0 99.965607 3139.0 102.054817 201967.0 104.325867 3514.0 106.029114 3618.0 106.031868 3909.0 106.039627 45868.0 108.055489 187432.0 111.54213 34101.0 113.534233 3519.0 119.036423 82820.0 120.04425 577252.0 120.54792 23370.0 121.04747 18577.0 124.050377 30718.0 125.539673 269926.0 126.041092 23342.0 130.049759 636615.0 131.034698 3780.0 131.05304 13432.0 132.043518 10761.0 133.051025 5597.0 134.034393 18649.0 134.053009 73509.0 134.544952 136840.0 134.556213 4980.0 135.045959 4484.0 139.045135 6064.0 148.05014 2132171.0 148.552841 154246.0 149.044647 5415.0 150.039917 3450.0 152.951187 5533.0 155.06041 4662.0 157.055573 5564.0 159.005966 3273.0 161.00209 14509.0 164.05658 3135.0 165.065033 5067.0 168.563553 6157.0 170.034149 3122.0 170.070145 4336.0 170.961151 2985.0 174.984512 43838.0 176.056442 676922.0 177.064102 106701.0 178.072128 26290.0 183.05481 3174.0 189.052185 5195.0 191.066956 14526.0 194.066223 3590.0 195.066696 14686.0 197.081726 5798.0 198.000168 5596.0 203.066711 3900.0 209.188522 2792.0 213.354172 3016.0 221.0056 5531.0 221.073685 3633.0 221.166443 3118.0 222.076767 51572.0 225.077377 25817.0 229.389175 2818.0 240.087723 14615.0 250.071732 187053.0 251.075104 9713.0 267.095917 3457.0 268.082672 56138.0 269.11496 4350.0 290.904083 2863.0 295.093079 607245.0 296.076782 23154.0 296.096497 20372.0 313.103455 204126.0 314.105652 18258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123412 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123412 SCANS=20976 64.066872 2773.0 84.044891 2798.0 92.050453 15360.0 92.395813 3179.0 96.913231 2456.0 102.055794 4956.0 109.536987 2795.0 115.930473 2342.0 119.036179 6130.0 121.111473 2321.0 128.035202 18503.0 132.044083 75107.0 135.056274 15227.0 136.040573 22434.0 136.239777 2178.0 146.045853 3754.0 147.056793 3122.0 162.041901 12674.0 164.033997 11097.0 174.042374 5067.0 175.050018 91212.0 175.087509 4781.0 176.058258 4085.0 177.103149 18202.0 203.082413 3532.0 207.039932 53196.0 215.668243 2302.0 219.011932 2521.0 221.093948 16721.0 224.093185 4872.0 235.92627 15670.0 267.100311 4245.0 293.079773 9867.0 311.089569 57177.0 335.125031 5728.0 353.135956 9420.0 396.143341 5617.0 415.668335 2654.0 422.121857 4306.0 440.132385 248485.0 467.453491 2562.0 602.669373 2816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123413 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123413 SCANS=20977 51.050652 3007.0 55.45171 3052.0 65.03904 14430.0 68.049789 7060.0 69.905861 2846.0 79.029251 3421.0 80.995987 3760.0 81.044952 51017.0 82.403717 2902.0 92.04966 18077.0 97.039886 4890.0 104.538597 3199.0 106.039833 61924.0 108.055527 318743.0 110.060051 5521.0 120.044327 1109314.0 124.050781 37432.0 133.050735 19009.0 134.035065 33054.0 134.045517 5995.0 148.061554 41436.0 149.045868 12090.0 152.044983 3986.0 156.431259 2770.0 171.903976 2963.0 176.056534 1563196.0 250.071106 7269.0 267.097412 3197.0 269.114197 3448.0 295.093262 1725262.0 296.0784 4750.0 313.103729 191123.0 326.401764 2927.0 402.99353 2929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123414 PEPMASS=221.577 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123414 SCANS=20978 53.039028 3022.0 56.047211 4670.0 56.049889 34021.0 59.929409 2462.0 64.292763 2951.0 65.038857 9586.0 69.008751 4286.0 73.959473 2558.0 79.029404 2970.0 81.044922 20562.0 82.40258 3014.0 84.044594 770212.0 85.028519 11054.0 85.047928 17877.0 90.033737 12801.0 91.041733 15704.0 92.025749 2946.0 92.049522 11413.0 102.054871 164015.0 102.062637 5867.0 103.058189 3244.0 106.028633 2383.0 106.039772 31842.0 108.055557 126016.0 111.542137 26226.0 112.54953 2509.0 119.036377 56307.0 119.910759 3397.0 120.044327 399650.0 120.547592 14872.0 121.047623 19359.0 122.17485 3400.0 122.732712 2758.0 124.050636 19486.0 125.539703 158049.0 126.040947 14656.0 130.049789 459652.0 131.034683 2884.0 131.05304 6496.0 132.04306 3466.0 133.050278 4676.0 134.034683 10791.0 134.052734 46661.0 134.544983 88649.0 134.556122 3125.0 148.050171 1577334.0 148.552811 109412.0 149.045334 2719.0 149.063721 3797.0 155.060532 5287.0 157.055054 11131.0 157.98436 3599.0 162.921265 2941.0 164.055542 3086.0 165.064301 3664.0 176.056519 450512.0 177.06427 63868.0 178.072128 19393.0 189.051041 4974.0 191.067123 6483.0 194.066086 3230.0 195.06665 6459.0 210.319656 3845.0 222.077377 36141.0 225.076324 14283.0 240.085556 11754.0 250.071869 121801.0 251.07402 15419.0 268.081604 40093.0 269.113586 3508.0 295.093201 447441.0 296.09436 28103.0 307.323181 2779.0 313.103546 142842.0 314.103882 16232.0 363.792053 2780.0 402.10022 2474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123415 PEPMASS=219.563 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:205060" [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123415 SCANS=20979 59.0135 2986.0 59.450779 1935.0 63.550919 2142.0 66.009438 8272.0 73.985039 3017.0 82.029861 4890.0 83.694313 2163.0 85.029182 4149.0 92.050636 9749.0 117.04493 2332.0 122.025047 10393.0 128.0354 4502.0 131.049225 10239.0 132.044159 81858.0 135.032928 13625.0 147.056427 31909.0 154.549316 43163.0 155.041336 71895.0 155.543045 4844.0 157.039612 2945.0 161.072327 15472.0 162.042068 3087.0 164.034103 13819.0 174.042145 10669.0 175.050217 125466.0 175.572784 52217.0 176.056946 11874.0 176.073929 3120.0 176.09494 5287.0 177.103226 4697.0 197.567947 172008.0 198.069885 19189.0 207.039948 107071.0 208.041595 3277.0 219.563324 33606.0 220.064133 3761.0 267.101196 9554.0 269.081116 10695.0 279.103333 2518.0 292.096985 4979.0 293.115997 4008.0 310.107422 3703.0 311.088135 17516.0 322.105133 31858.0 323.107635 3789.0 336.121857 34390.0 350.134949 9633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123416 PEPMASS=219.563 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2R)-2-[(4-{[(2-amino-4-oxo(8-hydropteridin-6-yl))methyl]amino}phenyl)carbonyl amino]pentanedioic acid, hydrate CollisionEnergy:205060" [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m1/s1 INCHIAUX=OVBPIULPVIDEAO-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123416 SCANS=20980 66.5756 2007.0 89.153488 1907.0 92.050087 3858.0 102.32885 2672.0 104.303619 2400.0 122.024338 3986.0 131.048477 3074.0 132.044067 30854.0 135.03212 3315.0 147.055984 17686.0 154.54924 12972.0 155.040894 38509.0 155.54245 2961.0 157.996628 2821.0 161.072067 10059.0 161.856552 4864.0 164.03331 4807.0 174.041946 4191.0 175.050034 67395.0 175.088379 4356.0 175.419754 2456.0 175.572083 19364.0 176.05722 5010.0 177.102936 2726.0 197.567856 112507.0 198.068619 13832.0 207.039856 57781.0 208.360413 10750.0 219.562927 29165.0 219.845779 25457.0 219.946976 35775.0 220.062866 2139.0 267.099731 4602.0 311.089905 5003.0 322.104523 15490.0 336.120422 13931.0 350.134918 3325.0 458.606201 2273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123417 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123417 SCANS=20981 65.039047 21170.0 66.768997 4066.0 68.049637 10404.0 69.008659 4845.0 79.029442 17226.0 81.044853 110587.0 92.049477 42267.0 97.039726 15651.0 106.033737 3724.0 106.039879 130092.0 108.055473 676989.0 110.06012 14943.0 120.044273 2311866.0 124.050507 80271.0 132.044449 13439.0 133.050674 39864.0 134.034805 66733.0 134.045898 15136.0 148.061691 74098.0 149.045776 13541.0 152.045334 7745.0 176.056473 3176819.0 177.06517 6287.0 195.065582 4529.0 197.081467 4559.0 210.56955 5369.0 217.082779 4076.0 222.076569 13611.0 250.072296 29882.0 267.097931 12365.0 268.081482 6523.0 269.11264 8089.0 295.093109 3342313.0 296.078461 4974.0 299.088715 5102.0 305.097198 7291.0 313.103546 418242.0 316.783356 4148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123418 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123418 SCANS=20982 62.304771 3117.0 66.009216 21161.0 72.432411 3162.0 76.394997 3429.0 84.045357 32995.0 85.029327 6786.0 92.050499 133440.0 92.416962 4059.0 102.05603 60189.0 104.025223 6141.0 104.331177 3743.0 105.033546 4374.0 106.041153 7092.0 109.368629 3512.0 116.565353 2913.0 117.046387 22129.0 119.036339 70290.0 120.020439 11534.0 128.035461 133016.0 131.036484 3571.0 132.044281 586495.0 133.028656 4414.0 133.052185 14034.0 135.056564 125387.0 136.040604 131864.0 146.046021 48790.0 146.961243 16951.0 147.031433 13983.0 147.056641 55037.0 157.039749 19059.0 159.092834 4730.0 161.072479 17114.0 162.042282 79850.0 164.034363 83152.0 170.072632 3850.0 174.042511 48325.0 174.956757 15300.0 175.050171 662699.0 176.058243 52042.0 177.103622 148988.0 197.083755 5001.0 198.065933 3069.0 203.083206 64663.0 207.040039 383523.0 208.676361 17167.0 220.08522 6831.0 221.093521 129846.0 222.078659 23243.0 224.09462 38118.0 225.077423 3438.0 247.074982 3858.0 249.089294 7413.0 250.0737 13611.0 265.08374 19779.0 267.100006 47656.0 268.084076 38507.0 269.064148 3597.0 282.135681 5554.0 284.104553 4588.0 291.135956 5384.0 292.096344 23354.0 292.145172 3219.0 293.079651 61721.0 303.847717 6705.0 304.852295 4224.0 304.914459 12960.0 308.115082 4772.0 309.146027 13146.0 310.106293 18070.0 311.090027 425465.0 318.830872 4261.0 326.125031 6053.0 327.845245 4298.0 334.144165 14241.0 335.127014 34437.0 336.115845 4928.0 352.152161 11133.0 353.136719 43994.0 354.116089 4436.0 371.837219 4626.0 378.132202 41968.0 379.117645 4894.0 396.142395 98825.0 397.126617 5358.0 421.812103 3939.0 422.122742 99001.0 423.105713 5213.0 440.132843 2080035.0 761.934265 4099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123419 PEPMASS=221.577 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123419 SCANS=20983 53.039242 3337.0 56.049919 42908.0 56.404228 3387.0 61.01096 5190.0 62.018742 4046.0 65.038902 17554.0 66.128593 2856.0 68.02462 2880.0 69.008621 6675.0 79.0214 3397.0 79.029167 3415.0 81.045029 34020.0 82.431923 3324.0 83.829323 2888.0 84.044533 1152481.0 85.028488 14687.0 85.047836 17727.0 90.033798 15268.0 91.041817 23675.0 92.049522 21063.0 97.03936 4026.0 98.03746 3426.0 99.965607 3139.0 102.054817 201967.0 104.325867 3514.0 106.029114 3618.0 106.031868 3909.0 106.039627 45868.0 108.055489 187432.0 111.54213 34101.0 113.534233 3519.0 119.036423 82820.0 120.04425 577252.0 120.54792 23370.0 121.04747 18577.0 124.050377 30718.0 125.539673 269926.0 126.041092 23342.0 130.049759 636615.0 131.034698 3780.0 131.05304 13432.0 132.043518 10761.0 133.051025 5597.0 134.034393 18649.0 134.053009 73509.0 134.544952 136840.0 134.556213 4980.0 135.045959 4484.0 139.045135 6064.0 148.05014 2132171.0 148.552841 154246.0 149.044647 5415.0 150.039917 3450.0 152.951187 5533.0 155.06041 4662.0 157.055573 5564.0 159.005966 3273.0 161.00209 14509.0 164.05658 3135.0 165.065033 5067.0 168.563553 6157.0 170.034149 3122.0 170.070145 4336.0 170.961151 2985.0 174.984512 43838.0 176.056442 676922.0 177.064102 106701.0 178.072128 26290.0 183.05481 3174.0 189.052185 5195.0 191.066956 14526.0 194.066223 3590.0 195.066696 14686.0 197.081726 5798.0 198.000168 5596.0 203.066711 3900.0 209.188522 2792.0 213.354172 3016.0 221.0056 5531.0 221.073685 3633.0 221.166443 3118.0 222.076767 51572.0 225.077377 25817.0 229.389175 2818.0 240.087723 14615.0 250.071732 187053.0 251.075104 9713.0 267.095917 3457.0 268.082672 56138.0 269.11496 4350.0 290.904083 2863.0 295.093079 607245.0 296.076782 23154.0 296.096497 20372.0 313.103455 204126.0 314.105652 18258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123420 PEPMASS=221.577 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123420 SCANS=20984 52.842041 10690.0 56.05024 19613.0 58.138611 12162.0 66.648048 11521.0 69.997047 10330.0 75.169617 10919.0 81.045433 24205.0 84.044952 862743.0 85.04847 15533.0 102.055382 163175.0 105.408348 12173.0 106.040688 18787.0 108.055946 117519.0 119.036751 65053.0 120.044617 420938.0 124.050903 11149.0 125.539818 235078.0 130.049942 516027.0 131.053238 11971.0 134.053268 51044.0 134.545288 127054.0 140.688293 10369.0 148.050262 1806112.0 148.552582 152688.0 174.985199 46024.0 176.056656 504880.0 177.064255 72036.0 178.071213 11399.0 222.076462 26679.0 250.072571 134066.0 268.08194 21290.0 295.093292 554099.0 296.077332 10141.0 296.098999 14440.0 313.102997 162366.0 314.107361 11773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123421 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123421 SCANS=20985 61.578671 13002.0 65.294884 13150.0 66.009529 105641.0 84.04525 51620.0 85.029709 14946.0 89.684753 13916.0 92.050453 379758.0 92.401871 14313.0 102.055946 141700.0 104.024933 16969.0 105.032791 22609.0 106.041183 21147.0 117.045868 52322.0 118.681503 17429.0 119.036232 189335.0 120.020012 16601.0 128.035309 283607.0 132.043991 1557873.0 133.028 14996.0 133.051697 63036.0 135.05629 242413.0 136.040283 271986.0 136.244217 14864.0 144.189789 13705.0 146.045975 59220.0 147.056732 92512.0 157.039673 28997.0 161.071747 16942.0 162.042221 129732.0 164.034195 167787.0 174.041931 87318.0 175.049652 1280190.0 175.087189 71134.0 176.057648 91738.0 177.103134 271607.0 203.082687 131934.0 207.039413 601041.0 213.029312 13371.0 220.085938 13143.0 221.0923 158475.0 222.078445 22958.0 222.742477 12366.0 224.093918 63618.0 249.090485 13314.0 265.084106 20813.0 267.09964 72862.0 268.083252 70606.0 292.09787 19501.0 293.07959 83969.0 310.10495 23407.0 311.089783 946887.0 335.125671 51319.0 353.135132 24516.0 365.654236 12080.0 378.131805 51362.0 396.142029 193319.0 397.127838 18707.0 422.121429 286328.0 423.103394 14936.0 440.132538 4426385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123422 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123422 SCANS=20986 51.28019 7080.0 55.164291 8215.0 65.03923 14362.0 69.009201 8014.0 81.04528 82892.0 82.055069 10015.0 92.050018 47563.0 92.387199 11160.0 104.166267 9448.0 106.040138 90127.0 108.047363 11801.0 108.055923 536783.0 120.044594 1902454.0 124.050591 68870.0 133.050919 18068.0 134.035019 45745.0 134.045197 9429.0 144.482681 8297.0 148.061661 53262.0 151.289474 8698.0 176.05658 2465942.0 178.888794 7935.0 189.2957 8702.0 250.071991 12597.0 295.093292 2956015.0 313.10376 336503.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123423 PEPMASS=219.563 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:205060 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123423 SCANS=20987 59.0135 2986.0 59.450779 1935.0 63.550919 2142.0 66.009438 8272.0 73.985039 3017.0 82.029861 4890.0 83.694313 2163.0 85.029182 4149.0 92.050636 9749.0 117.04493 2332.0 122.025047 10393.0 128.0354 4502.0 131.049225 10239.0 132.044159 81858.0 135.032928 13625.0 147.056427 31909.0 154.549316 43163.0 155.041336 71895.0 155.543045 4844.0 157.039612 2945.0 161.072327 15472.0 162.042068 3087.0 164.034103 13819.0 174.042145 10669.0 175.050217 125466.0 175.572784 52217.0 176.056946 11874.0 176.073929 3120.0 176.09494 5287.0 177.103226 4697.0 197.567947 172008.0 198.069885 19189.0 207.039948 107071.0 208.041595 3277.0 219.563324 33606.0 220.064133 3761.0 267.101196 9554.0 269.081116 10695.0 279.103333 2518.0 292.096985 4979.0 293.115997 4008.0 310.107422 3703.0 311.088135 17516.0 322.105133 31858.0 323.107635 3789.0 336.121857 34390.0 350.134949 9633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123424 PEPMASS=219.563 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:205060 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123424 SCANS=20988 66.009193 4422.0 73.153831 2294.0 82.030273 2305.0 84.416779 2020.0 85.029083 2518.0 92.050209 8432.0 92.398216 2405.0 102.179031 2468.0 104.308098 2679.0 119.03701 2554.0 122.024719 11776.0 123.076241 2115.0 128.035217 2699.0 131.048813 8660.0 131.156052 2019.0 132.044067 67312.0 135.03273 14884.0 135.055405 3137.0 147.05629 20831.0 148.137589 2278.0 154.54895 28318.0 155.026871 2546.0 155.041077 71686.0 155.054672 3261.0 155.542572 3261.0 156.768875 2354.0 161.072128 18570.0 162.041214 2710.0 164.033249 9744.0 174.042206 10998.0 175.04985 109201.0 175.087341 10156.0 175.572403 30339.0 176.056961 9934.0 176.094193 5409.0 177.103333 3719.0 197.567657 141551.0 198.069199 18520.0 207.039749 93761.0 208.040726 3882.0 219.56218 23882.0 219.844467 2521.0 220.063248 3947.0 224.09523 2286.0 267.099731 5345.0 269.07785 10739.0 279.097504 2314.0 292.096344 3201.0 293.11734 9532.0 311.089203 4659.0 322.106964 22046.0 333.146637 2219.0 336.121643 25020.0 337.123596 2931.0 350.136932 10743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123425 PEPMASS=380.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-9-5-8(16)3-4-10(9)24-2/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=RDUQABGHNSKAHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123425 SCANS=20989 57.04496 3396.0 58.99514 6724.0 63.380489 2826.0 66.470016 2702.0 84.985741 26415.0 90.638107 2707.0 92.381287 3512.0 102.717056 2737.0 106.06498 11229.0 107.024139 3785.0 107.072632 6047.0 108.055557 12390.0 111.042351 5620.0 122.059669 14932.0 124.050102 13345.0 126.012398 4982.0 133.052002 4479.0 134.059219 4892.0 137.045685 79156.0 139.991104 30964.0 140.026199 5104.0 142.005386 6257.0 148.038895 13009.0 149.045822 85414.0 150.053574 121458.0 150.995819 25952.0 151.061401 275089.0 152.027237 18157.0 153.022629 6896.0 154.005554 33029.0 155.013351 44294.0 157.028259 20410.0 161.045624 16829.0 162.053619 61045.0 163.061737 154266.0 166.00473 14304.0 168.02243 75692.0 170.03688 42800.0 177.022827 11366.0 180.020752 19420.0 181.017685 836346.0 182.025864 4294.0 183.033264 4985.0 186.032089 11544.0 195.033447 2030727.0 196.016006 5101.0 201.380692 3022.0 213.044113 23459.0 214.779907 2914.0 222.0439 11092.0 223.028244 2414316.0 236.060562 25558.0 362.047272 11388.0 380.060333 27016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123426 PEPMASS=378.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-9-5-8(16)3-4-10(9)24-2/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=RDUQABGHNSKAHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123426 SCANS=20990 57.975239 69033.0 65.014091 12942.0 65.9981 21744.0 79.030067 121383.0 92.025322 6706.0 92.401154 3962.0 106.041054 56037.0 111.069672 2912.0 122.035843 7074.0 122.989357 5282.0 123.973991 4284.0 125.017281 4398.0 134.023483 97064.0 135.031128 15571.0 137.046982 4658.0 138.002258 5123.0 138.013168 85315.0 142.0065 46850.0 147.019989 4846.0 147.031494 55992.0 149.034134 117901.0 149.046753 742779.0 151.991501 12771.0 152.028854 19466.0 162.054489 14091.0 164.057327 5581.0 164.99884 5894.0 165.042511 22089.0 165.994156 11964.0 166.00795 6321.0 167.985764 7230.0 176.988739 22829.0 179.003448 375007.0 180.011276 1815857.0 181.019028 596337.0 182.001282 4530.0 192.010849 18983.0 193.019257 43841.0 194.001328 33436.0 195.011032 33089.0 195.034653 815424.0 212.965363 12610.0 221.014099 33049.0 227.98909 82019.0 272.036041 20744.0 288.029327 47127.0 289.037048 109829.0 304.060699 707083.0 334.630249 2700.0 378.043427 207780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123427 PEPMASS=402.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-9-5-8(16)3-4-10(9)24-2/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=RDUQABGHNSKAHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123427 SCANS=20991 89.993088 2358.0 92.385468 2673.0 150.091309 2908.0 162.630493 3216.0 204.006973 30191.0 212.333862 2470.0 217.015717 3729.0 218.02327 22157.0 231.565552 2905.0 245.009903 19632.0 287.095398 2545.0 380.628479 3143.0 387.017273 5678.0 401.530548 3887.0 402.039185 1797621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123428 PEPMASS=757.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-9-5-8(16)3-4-10(9)24-2/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=RDUQABGHNSKAHT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123428 SCANS=20992 54.40519 3144.0 60.764771 3445.0 73.968887 4612.0 92.394096 3601.0 118.677902 3671.0 122.665154 2922.0 127.24147 3152.0 128.236404 2859.0 137.887131 3054.0 149.034698 5211.0 149.046997 41067.0 152.428528 3194.0 156.058243 3212.0 179.003632 16170.0 180.01091 95976.0 181.018692 33115.0 181.405685 3271.0 195.034012 48702.0 208.407043 17439.0 215.158157 3078.0 289.03772 6197.0 304.060089 50024.0 353.386597 3957.0 378.043274 78303.0 429.675995 3511.0 453.598083 3161.0 502.335114 3323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123429 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123429 SCANS=20993 52.207458 2316.0 54.494942 2787.0 65.278381 2163.0 67.592453 2173.0 68.995468 76609.0 72.992928 284827.0 82.401581 2577.0 86.986267 47160.0 92.382271 2594.0 92.993736 52494.0 93.034592 17579.0 106.041656 2333.0 107.050507 39765.0 108.021713 11480.0 109.029541 10923.0 112.985687 179005.0 117.034279 3880.0 119.050247 522644.0 121.029541 48790.0 133.029678 2973.0 134.037292 87893.0 135.045212 712506.0 136.983582 81929.0 149.024353 5870.0 152.917831 5415.0 157.977768 2336.0 163.040131 841129.0 180.974808 17003.0 181.05069 579707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123430 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123430 SCANS=20994 50.817039 30352.0 52.995411 34856.0 57.568089 30634.0 63.843639 32193.0 65.806908 29420.0 67.294327 31210.0 72.992973 2234884.0 73.947197 33927.0 75.463432 39608.0 87.16523 35576.0 92.994118 32878.0 93.034592 76642.0 104.273132 32846.0 104.281448 38010.0 107.050293 392866.0 109.029587 65185.0 113.474274 38113.0 117.034363 59847.0 119.050262 3786436.0 121.029938 259360.0 134.03743 1165136.0 135.045212 6067952.0 163.040161 5903507.0 181.050735 5050289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123431 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)(2-methylpropoxy)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H20N2O2/c1-11(2)10-19-15(18)16-8-7-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,11,17H,7-8,10H2,1-2H3,(H,16,18) INCHIAUX=XYRFMAZHKFPQBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123431 SCANS=20995 51.050091 2506.0 56.965149 2745.0 57.070339 88412.0 69.130043 2921.0 74.088913 2798.0 91.054001 6575.0 103.053947 43121.0 115.054207 34996.0 117.057579 18310.0 117.069687 240474.0 118.06501 18789.0 128.049774 5280.0 128.061325 4190.0 130.064819 5384.0 131.068512 4513.0 132.080643 265248.0 142.064819 3609.0 143.072891 131533.0 143.633301 3250.0 144.080643 6149873.0 145.064667 19607.0 146.060104 4781.0 155.059692 22102.0 161.107132 272993.0 171.103851 5926.0 187.08609 107539.0 188.143021 7080.0 200.143005 67291.0 205.096558 78545.0 228.288727 2939.0 237.420914 3108.0 261.158997 63926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123432 PEPMASS=283.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-indol-3-ylethyl)(2-methylpropoxy)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COC(O)=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H20N2O2/c1-11(2)10-19-15(18)16-8-7-12-9-17-14-6-4-3-5-13(12)14/h3-6,9,11,17H,7-8,10H2,1-2H3,(H,16,18) INCHIAUX=XYRFMAZHKFPQBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123432 SCANS=20996 51.357449 1956.0 60.573849 2262.0 72.087173 2305.0 82.407349 2726.0 92.386307 2960.0 96.735031 2337.0 101.324028 2392.0 132.876999 2243.0 165.965622 2381.0 198.550583 2207.0 283.141174 1323357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123433 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHROMONE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccoc2ccccc12 INCHI=InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H INCHIAUX=OTAFHZMPRISVEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123433 SCANS=20997 50.01569 13518.0 51.023338 33117.0 52.241482 2885.0 53.00264 33271.0 53.039021 150972.0 55.018391 6102.0 57.007401 2892.0 57.914379 2362.0 64.927612 17416.0 65.039078 10823.0 68.997353 12944.0 77.038643 28747.0 77.994003 2656.0 81.033783 39138.0 91.054298 742805.0 95.049133 170932.0 97.007187 11841.0 103.054138 149901.0 105.044601 44507.0 119.048767 25673.0 123.964531 26710.0 124.014603 60609.0 146.584351 3671.0 147.043808 7844557.0 147.505814 3674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123434 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHROMONE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccoc2ccccc12 INCHI=InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H INCHIAUX=OTAFHZMPRISVEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123434 SCANS=20998 50.015541 2908.0 51.02356 6072.0 53.002628 21649.0 53.039089 127734.0 53.042061 4709.0 53.792141 2683.0 55.018318 3548.0 59.62273 2804.0 64.927567 11338.0 65.038841 3701.0 68.997498 5623.0 77.039017 11643.0 81.033974 18060.0 82.387131 2785.0 91.054337 341239.0 95.049217 59632.0 97.007446 4534.0 103.05423 79957.0 103.349472 2339.0 105.044693 18267.0 112.6474 3147.0 118.640182 3316.0 119.049072 13006.0 123.964256 19623.0 124.014832 74474.0 124.092148 2846.0 137.011917 15378.0 142.025467 4737.0 146.583023 3898.0 147.044037 4473626.0 147.50708 5200.0 149.848679 2589.0 150.466934 2424.0 155.022522 11373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123435 PEPMASS=346.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Bromoadenosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1nc(Br)n2C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 INCHIAUX=VJUPMOPLUQHMLE-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123435 SCANS=20999 54.63813 2575.0 55.018318 23329.0 57.033932 64882.0 59.0495 3063.0 61.028858 13378.0 65.358307 3092.0 69.033836 33360.0 71.013184 20182.0 73.028618 31713.0 74.785683 3107.0 76.652748 2697.0 76.885933 3552.0 85.028587 41502.0 87.044907 4486.0 97.028511 16279.0 98.025467 3136.0 102.091362 5289.0 103.038689 4889.0 108.043213 20987.0 111.338577 3106.0 115.039009 17869.0 118.027817 3483.0 133.049423 30614.0 135.053864 192192.0 150.041138 4388.0 171.950455 100369.0 186.961365 18990.0 189.960968 19209.0 196.945923 49708.0 213.972122 6844275.0 214.785736 4835.0 214.955948 87799.0 346.013885 148935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123436 PEPMASS=390.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-Bromoadenosine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1nc(Br)n2C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 INCHIAUX=VJUPMOPLUQHMLE-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123436 SCANS=21000 50.421291 2893.0 56.147911 2241.0 66.748367 2762.0 73.544487 2992.0 78.918663 29900.0 104.012978 2894.0 105.020683 52048.0 105.156593 2365.0 121.583344 2942.0 169.935425 3026.0 184.946655 23825.0 207.660477 3168.0 211.95787 851397.0 236.787613 2895.0 241.530884 2422.0 313.554474 2434.0 344.0 167255.0 344.047821 5808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123437 PEPMASS=367.996 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Bromoadenosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1nc(Br)n2C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 INCHIAUX=VJUPMOPLUQHMLE-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123437 SCANS=21001 51.92355 1986.0 68.223381 2840.0 69.549408 2193.0 92.381447 2652.0 118.658974 2840.0 134.565414 2376.0 150.326187 2366.0 155.03154 29729.0 191.906281 2743.0 235.953964 141520.0 253.9673 2480.0 266.977844 2707.0 367.996155 548596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123438 PEPMASS=344.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-Bromoadenosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1nc(Br)n2C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 INCHIAUX=VJUPMOPLUQHMLE-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123438 SCANS=21002 56.860149 2574.0 67.292343 2779.0 77.059776 2708.0 78.009651 20703.0 78.918694 131442.0 78.923843 5744.0 82.404778 2451.0 85.855423 2373.0 88.020576 2497.0 88.153793 2328.0 104.012833 3616.0 104.293953 4673.0 105.020691 166587.0 113.186256 3160.0 132.031311 21020.0 133.039505 14509.0 147.851288 2644.0 148.898956 2757.0 169.93605 45583.0 177.768143 2777.0 184.946808 223569.0 203.992752 2811.0 208.262161 17619.0 210.950089 5893.0 211.957748 2413619.0 343.999786 446617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123439 PEPMASS=284.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-carbamoyl-2-[(2-nitrophenylthio)amino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16) INCHIAUX=SCYCMFQAMTUOEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123439 SCANS=21003 50.00309 10108.0 56.980011 3143.0 57.975189 24763.0 63.962101 3935.0 64.018463 2362.0 70.983017 3156.0 72.974892 15094.0 78.034653 100978.0 82.401657 3446.0 90.03476 335004.0 92.380676 2742.0 92.980309 10774.0 92.997887 5800.0 94.029991 21579.0 98.990967 3719.0 104.288277 3733.0 105.021713 10829.0 106.029747 88100.0 106.037743 3050.0 107.991524 4856.0 110.006523 3499.0 111.56031 2366.0 114.019814 3581.0 122.024696 50396.0 126.984962 3484.0 131.781921 2548.0 135.986237 2632.0 153.996674 2354958.0 181.896561 2404.0 193.256622 2526.0 208.997833 5468.0 209.016556 3093.0 284.034576 119878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123440 PEPMASS=286.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-carbamoyl-2-[(2-nitrophenylthio)amino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16) INCHIAUX=SCYCMFQAMTUOEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123440 SCANS=21004 51.023602 4070.0 54.03434 21800.0 57.98764 13412.0 58.065632 4852.0 59.966869 10846.0 65.039124 3692.0 68.049873 12683.0 69.974998 24786.0 70.029129 11038.0 70.995407 38029.0 71.990593 21046.0 78.034103 78794.0 84.081017 3604.0 87.049782 4252.0 87.055496 83176.0 90.034027 5060.0 96.002869 11802.0 96.044571 18242.0 98.005981 185262.0 100.039413 3603.0 104.280197 3376.0 106.021263 4543.0 106.028763 80176.0 109.010651 11310.0 113.005653 3333.0 117.044701 9460.0 119.059982 3061.0 119.157898 2537.0 126.00238 2584.0 136.021088 11199.0 137.820023 2284.0 138.000793 23067.0 139.032593 2882.0 140.01651 10880.0 153.995697 170560.0 159.054443 3812.0 161.018417 3035.0 163.032333 13808.0 163.048233 3092.0 198.950119 3872.0 210.968506 10686.0 225.99176 9364.0 241.017242 28024.0 251.01239 4173.0 286.072174 15375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123441 PEPMASS=308.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-carbamoyl-2-[(2-nitrophenylthio)amino]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16) INCHIAUX=SCYCMFQAMTUOEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123441 SCANS=21005 50.879791 2151.0 73.953278 3265.0 88.755089 2236.0 98.005852 4406.0 101.302299 2075.0 107.242271 2411.0 109.029587 3280.0 109.037392 51882.0 109.045311 4120.0 110.021004 2565.0 137.03186 2477.0 137.501068 2206.0 137.512573 2809.0 138.016144 11230.0 146.032425 2255.0 193.988449 30027.0 219.019958 42796.0 291.004059 68461.0 308.030792 347896.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123442 PEPMASS=569.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-carbamoyl-2-[(2-nitrophenylthio)amino]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5S/c11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h1-4,6,12H,5H2,(H2,11,14)(H,15,16) INCHIAUX=SCYCMFQAMTUOEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123442 SCANS=21006 66.750931 3207.0 72.974716 2765.0 78.034622 12604.0 90.034828 40331.0 104.299339 3267.0 106.029762 13274.0 122.024643 5185.0 136.227509 3649.0 142.005661 2671.0 153.996918 330201.0 157.992661 3211.0 180.0168 3837.0 195.611511 3150.0 214.832214 2884.0 248.707932 2496.0 267.014557 2859.0 284.034882 128614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123443 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123443 SCANS=21007 55.01852 101638.0 55.05534 57404.0 56.013489 67445.0 57.070572 855607.0 59.04987 791368.0 67.054893 663689.0 69.070534 470373.0 70.02948 1041793.0 72.045082 1539520.0 73.028931 495361.0 74.024246 224783.0 81.070747 63921.0 83.049606 86271.0 85.065422 1144363.0 86.035004 47498.0 86.097061 85846.0 87.08075 90034.0 90.055496 9791322.0 91.382713 64316.0 95.049721 845777.0 96.0811 273180.0 98.017326 85291.0 98.024109 1870120.0 99.92218 66647.0 100.039574 125405.0 103.07592 569898.0 113.06002 244324.0 116.034576 1252475.0 124.075882 1912774.0 142.086258 627614.0 160.096695 101899.0 166.085999 126249.0 174.112274 239488.0 184.096817 1743790.0 202.107422 3069143.0 220.117813 5498850.0 241.814758 74933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123444 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123444 SCANS=21008 59.013451 358849.0 60.530571 58998.0 71.01358 2011412.0 71.04995 3493615.0 72.008827 64895.0 73.945259 65509.0 88.040398 16446476.0 99.045227 1350532.0 116.035423 93964.0 116.071693 525684.0 129.056107 95496.0 146.08252 7896286.0 157.108017 63345.0 158.904694 61925.0 165.950287 63852.0 202.923187 72734.0 206.985184 66153.0 209.266693 170216.0 218.103653 6141991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123445 PEPMASS=242.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123445 SCANS=21009 66.735451 39069.0 73.945023 40630.0 100.902977 41394.0 104.274094 53402.0 106.215057 42583.0 112.037292 428162.0 145.140762 40570.0 153.052246 438863.0 188.58255 46798.0 210.298965 40109.0 224.089386 477735.0 242.099686 11338329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123446 PEPMASS=437.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123446 SCANS=21010 52.980179 2106.0 62.928589 2681.0 71.013657 24491.0 71.050262 17020.0 71.0541 2671.0 80.132782 2883.0 88.040413 167134.0 99.04512 5437.0 104.283867 2314.0 108.745079 2289.0 116.071899 2919.0 146.082428 113354.0 150.633514 2479.0 218.103638 236152.0 271.842163 2596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123447 PEPMASS=430.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C19H13ClFN5O2S/c20-13-8-11(6-7-14(13)21)24-15(27)9-29-19-25-16-17(22-10-23-18(16)28)26(19)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,24,27)(H,22,23,28) INCHIAUX=PGQVNCKYLKPWIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123447 SCANS=21011 58.3629 3399.0 64.888969 4291.0 66.278084 3751.0 77.856194 4078.0 77.860962 3756.0 82.391182 5381.0 97.96254 4817.0 104.049294 8308.0 106.064987 4749.0 116.049339 39484.0 116.521492 3721.0 116.530708 3866.0 117.057129 8942.0 121.011047 15339.0 123.047798 7722.0 129.057373 4946.0 130.375671 4534.0 131.060165 37222.0 134.059738 17964.0 136.021515 24072.0 142.052414 5203.0 143.060089 51885.0 144.043945 38994.0 144.055557 4820.0 144.068176 7451.0 145.00853 6647.0 145.051895 40602.0 146.059875 16606.0 148.021332 483023.0 150.037033 61660.0 151.042816 24242.0 155.06044 24356.0 156.000519 7327.0 158.016464 34359.0 158.07103 106479.0 160.021378 18143.0 161.016281 57042.0 161.047012 6671.0 169.063751 4625.0 170.070908 66850.0 171.054977 18502.0 171.079056 26206.0 175.032272 501057.0 176.016281 406509.0 179.027054 225289.0 183.996552 14946.0 185.017502 7148.0 185.378891 5167.0 186.065216 5786.0 187.032425 6703.0 187.049362 8590.0 188.027344 106104.0 193.043427 7009.0 195.066696 6943.0 197.058746 34991.0 198.065979 1665651.0 199.073669 215196.0 202.04303 339823.0 203.026947 67305.0 214.043304 18505.0 216.022339 805299.0 223.061172 39317.0 224.069046 152633.0 224.09227 7703.0 225.025085 4513.0 225.076462 17043.0 229.053055 6542.0 230.037918 5359363.0 232.053665 8434.0 239.037659 71523.0 243.033051 356508.0 248.048096 183651.0 256.040466 9423.0 257.048645 2729043.0 258.033325 8853.0 271.065063 5116.0 285.043457 6756678.0 412.046204 13662.0 430.052185 146145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123448 PEPMASS=428.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C19H13ClFN5O2S/c20-13-8-11(6-7-14(13)21)24-15(27)9-29-19-25-16-17(22-10-23-18(16)28)26(19)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,24,27)(H,22,23,28) INCHIAUX=PGQVNCKYLKPWIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123448 SCANS=21012 57.975201 137134.0 65.014183 167899.0 65.998253 78020.0 68.013863 14603.0 92.02536 95266.0 92.256203 2993.0 93.009277 19625.0 95.978821 4089.0 96.986526 21062.0 99.986229 4010.0 109.01152 3643.0 109.782784 3443.0 117.045647 19404.0 122.036209 4965.0 123.997704 4571.0 134.024261 3154.0 135.030869 6356.0 136.226654 3210.0 141.045792 953514.0 142.041122 19400.0 144.002655 3768.0 165.994919 5103.0 168.05687 40984.0 168.997177 21769.0 172.0522 3783.0 173.017899 96829.0 173.093765 3441.0 179.974136 5404.0 179.992371 128051.0 181.977646 3450.0 182.989075 281824.0 183.043671 63989.0 184.050568 34780.0 187.974304 58306.0 195.963379 16584.0 199.062851 5851.0 200.029434 41274.0 209.046875 4933.0 211.062454 572089.0 213.077759 4963.0 214.00769 40097.0 214.044113 14579.0 215.968994 458825.0 216.022491 17422.0 222.054871 18588.0 223.062759 5983.0 224.07045 4221.0 227.057617 29635.0 227.691925 3413.0 241.018845 316305.0 242.026642 357290.0 243.034424 547558.0 250.005096 28895.0 255.034424 46323.0 257.05011 114070.0 283.029297 74731.0 291.882294 6902.0 311.05072 15337.0 354.055908 190603.0 428.0383 650674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123449 PEPMASS=452.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C19H13ClFN5O2S/c20-13-8-11(6-7-14(13)21)24-15(27)9-29-19-25-16-17(22-10-23-18(16)28)26(19)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,24,27)(H,22,23,28) INCHIAUX=PGQVNCKYLKPWIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123449 SCANS=21013 60.563358 2534.0 69.855782 3314.0 88.622101 3589.0 92.368492 5009.0 104.276398 3515.0 106.274391 2842.0 213.669022 2922.0 215.944702 3163.0 235.058182 3356.0 247.584045 2805.0 265.015137 21101.0 266.023071 6121.0 307.028046 3025.0 452.034851 2959266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123450 PEPMASS=857.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc2c(O)ncnc2n1-c1ccccc1)=Nc1ccc(F)c(Cl)c1 INCHI=InChI=1S/C19H13ClFN5O2S/c20-13-8-11(6-7-14(13)21)24-15(27)9-29-19-25-16-17(22-10-23-18(16)28)26(19)12-4-2-1-3-5-12/h1-8,10H,9H2,(H,24,27)(H,22,23,28) INCHIAUX=PGQVNCKYLKPWIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123450 SCANS=21014 65.014328 7065.0 73.605461 2962.0 81.681648 3517.0 85.930977 3404.0 86.26339 3518.0 89.627617 3674.0 92.025192 4876.0 114.685188 3164.0 120.324669 3304.0 136.213531 4405.0 141.046173 60004.0 155.714142 3552.0 160.605453 3399.0 173.019409 3810.0 179.992111 5006.0 182.988861 19598.0 187.97374 6085.0 199.125946 3428.0 202.801102 3460.0 211.062042 29649.0 215.969238 20566.0 241.018158 17435.0 242.027405 24541.0 243.034454 36937.0 257.048615 4456.0 309.94751 3594.0 354.055573 14643.0 428.039001 153540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123451 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-methylacetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H13N5O3/c1-11-6(16)4-15-5-12-8-7(15)9(17)14(3)10(18)13(8)2/h5H,4H2,1-3H3,(H,11,16) INCHIAUX=FTFOPGZFHHNAAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123451 SCANS=21015 54.707561 3103.0 69.045067 18407.0 72.044693 1647135.0 74.096603 3326.0 79.029457 3446.0 81.044884 48052.0 84.959587 5760.0 85.075996 11361.0 90.055054 56660.0 96.055573 86220.0 97.500633 2898.0 99.055237 73644.0 108.055496 41992.0 109.039528 38997.0 110.071358 35989.0 113.070923 14953.0 120.055023 5785.0 122.070648 12176.0 124.050369 514663.0 126.066322 3358.0 127.049797 19402.0 136.050552 68835.0 136.230423 3583.0 137.082169 24509.0 137.201859 3249.0 138.066376 3479.0 140.081604 21982.0 142.06044 35871.0 149.081802 19483.0 154.060577 5923.0 159.843063 3073.0 164.045425 11767.0 167.092377 69703.0 181.071671 2601788.0 183.08728 2721.0 193.071701 236481.0 194.079056 3590.0 195.087128 33992.0 211.082138 506971.0 215.61972 3114.0 217.640045 2789.0 221.066376 185092.0 234.09758 6168.0 252.108566 4187517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123452 PEPMASS=274.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-methylacetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H13N5O3/c1-11-6(16)4-15-5-12-8-7(15)9(17)14(3)10(18)13(8)2/h5H,4H2,1-3H3,(H,11,16) INCHIAUX=FTFOPGZFHHNAAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123452 SCANS=21016 65.16008 1986.0 84.959587 4007.0 86.656479 2247.0 92.383232 2778.0 92.389412 2833.0 104.296272 3228.0 118.662117 2762.0 126.828644 2167.0 130.96817 2157.0 146.870102 2209.0 180.080811 2573.0 196.111053 3491.0 224.897415 3714.0 250.878036 4549.0 274.090424 537742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123453 PEPMASS=296.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-methylacetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H13N5O3/c1-11-6(16)4-15-5-12-8-7(15)9(17)14(3)10(18)13(8)2/h5H,4H2,1-3H3,(H,11,16) INCHIAUX=FTFOPGZFHHNAAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123453 SCANS=21017 59.45845 1931.0 67.776741 2213.0 74.58165 2034.0 95.884666 2459.0 126.755699 2088.0 132.327667 2134.0 136.052032 12235.0 144.951965 2335.0 179.057922 8517.0 191.094757 2295.0 235.826782 2180.0 250.09491 9641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123454 PEPMASS=250.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-methylacetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C INCHI=InChI=1S/C10H13N5O3/c1-11-6(16)4-15-5-12-8-7(15)9(17)14(3)10(18)13(8)2/h5H,4H2,1-3H3,(H,11,16) INCHIAUX=FTFOPGZFHHNAAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123454 SCANS=21018 58.736149 2620.0 90.534142 1997.0 95.024986 30011.0 97.057289 1967.0 104.30481 2282.0 118.67746 2353.0 122.035828 3452.0 136.051453 105295.0 164.033737 10195.0 179.057449 88051.0 180.239975 2131.0 193.073166 13495.0 195.052765 2914.0 197.006638 2401.0 219.067337 2101.0 250.094055 24006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123455 PEPMASS=313.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Wedelolactone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 INCHI=InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 INCHIAUX=XQDCKJKKMFWXGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123455 SCANS=21019 53.108391 2680.0 60.22213 2160.0 70.422287 2501.0 70.973907 2841.0 85.336578 2598.0 86.699448 2500.0 90.291893 2288.0 99.46463 3251.0 104.321182 3083.0 157.02887 3677.0 170.036591 9692.0 186.032349 32079.0 188.010406 3945.0 198.031387 20553.0 200.012268 3535.0 201.019516 5490.0 209.024277 4775.0 210.032486 23858.0 213.020248 5372.0 214.027542 28378.0 217.013611 3570.0 222.581818 2653.0 225.018204 2800.0 226.027054 25344.0 229.013626 3053.0 230.021973 6056.0 241.013626 4636.0 242.022141 57383.0 252.006271 11481.0 253.013321 14652.0 254.021744 46422.0 256.001282 2865.0 267.228638 2616.0 269.008789 96258.0 270.016418 177422.0 285.036774 4428.0 297.003723 37071.0 298.011719 1930007.0 313.035187 879700.0 329.713959 3472.0 490.98349 3376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123456 PEPMASS=315.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Wedelolactone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 INCHI=InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 INCHIAUX=XQDCKJKKMFWXGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123456 SCANS=21020 52.156929 3154.0 55.018379 5264.0 68.99749 24007.0 69.033791 18736.0 82.385193 3508.0 89.14193 2938.0 91.054382 3194.0 99.043427 4732.0 103.053902 5713.0 115.053993 22211.0 125.023277 130100.0 126.045731 5496.0 128.061768 6300.0 129.069855 16512.0 131.013016 5449.0 131.05043 3487.0 136.194122 4264.0 137.023102 27113.0 139.054306 12745.0 141.069794 28447.0 143.04892 3555.0 144.056931 51768.0 145.06488 17037.0 147.043106 4524.0 147.080719 7215.0 150.030838 5180.0 152.06131 3909.0 153.019104 4091.0 154.040741 5004.0 155.049103 31323.0 157.06456 12091.0 158.036179 11528.0 159.043991 7652.0 159.079971 18308.0 160.052017 18658.0 161.023285 976755.0 161.05899 28160.0 163.039062 12388.0 167.049713 3945.0 169.064682 64608.0 170.03653 24852.0 171.043671 54570.0 172.051422 21488.0 173.059341 33828.0 174.032013 4542.0 175.039703 3584.0 175.075439 36838.0 182.036453 17630.0 183.043732 28776.0 184.051498 17524.0 185.059555 126418.0 186.031204 6509.0 187.040115 29075.0 187.075317 90904.0 188.04631 31415.0 189.054443 16923.0 197.059433 39983.0 198.031342 20766.0 199.038696 37696.0 200.04686 256315.0 201.05452 33822.0 202.026093 13703.0 203.035126 65721.0 203.070053 164696.0 203.086945 4419.0 210.032867 24176.0 211.038986 18300.0 212.04538 5235.0 212.915985 3142.0 213.018646 7593.0 213.054504 155556.0 214.063049 3905.0 215.070557 39219.0 216.041656 46427.0 217.049026 17307.0 225.05455 27930.0 226.025955 74109.0 227.033524 48919.0 228.041611 322997.0 229.049591 77221.0 231.065002 379196.0 239.033981 6820.0 240.039902 4892.0 241.049423 199837.0 243.035446 5695.0 243.064865 179638.0 244.035767 128603.0 245.04483 4204.0 253.050247 4953.0 254.020782 112255.0 254.049118 6393.0 255.028046 13419.0 256.036621 35317.0 259.059875 675408.0 269.04422 678988.0 271.059814 59242.0 272.030121 20255.0 282.015778 39589.0 283.02356 5245.0 284.030579 4788.0 287.054718 961093.0 291.957367 3408.0 297.039001 1100981.0 298.046234 16402.0 300.024353 37179.0 315.0495 3830358.0 323.777374 3530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123457 PEPMASS=627.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Wedelolactone CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21 INCHI=InChI=1S/C16H10O7/c1-21-6-2-10(19)14-12(3-6)23-16(20)13-7-4-8(17)9(18)5-11(7)22-15(13)14/h2-5,17-19H,1H3 INCHIAUX=XQDCKJKKMFWXGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123457 SCANS=21021 53.130692 2993.0 62.074162 2795.0 73.193428 3099.0 79.658127 2872.0 82.424263 4259.0 92.406952 3791.0 104.320198 3928.0 186.031921 13760.0 198.031693 4370.0 210.031006 3665.0 210.400177 7203.0 214.027115 12453.0 242.022049 22390.0 253.012741 4582.0 254.021805 14707.0 269.008484 26533.0 270.016479 49521.0 297.003815 6996.0 298.011505 745038.0 313.035187 554981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123458 PEPMASS=211.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 3,4-dimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C11H14O4/c1-4-15-11(12)8-5-6-9(13-2)10(7-8)14-3/h5-7H,4H2,1-3H3 INCHIAUX=AYYNUGSDPRDVCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123458 SCANS=21022 53.039059 25487.0 62.831009 2572.0 65.039017 4885.0 67.054611 2917.0 68.025948 5249.0 68.769539 2566.0 77.038857 3135.0 78.046516 10276.0 79.01812 3296.0 79.054489 58851.0 81.033524 19788.0 81.070183 20735.0 82.446716 2978.0 83.049301 2789.0 88.083946 2971.0 91.054611 3041.0 92.025658 14787.0 94.041367 68924.0 95.049026 42077.0 96.050522 5417.0 96.056923 102956.0 107.04895 59402.0 108.056824 343193.0 109.028267 63122.0 109.06472 152585.0 111.044052 3480.0 117.000977 5266.0 122.035767 21006.0 123.043602 18412.0 124.051773 1489481.0 125.049454 3284.0 125.059563 69216.0 126.03183 4091.0 129.299423 3086.0 135.021027 4661.0 135.055084 6577.0 135.079575 4612.0 137.059998 3241.0 138.067215 70210.0 139.07515 3243875.0 139.478226 2844.0 144.025558 12363.0 150.031021 3657.0 152.083176 11434.0 155.070114 11892.0 158.061066 3271.0 165.054382 494334.0 167.106537 54724.0 168.041687 12356.0 176.021683 13459.0 183.064911 811508.0 185.026382 3541.0 187.529755 4646.0 211.09613 220090.0 224.091248 3642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123459 PEPMASS=401.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin -6-yl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O6/c1-10-11(2)19-18(22-16(24)9-29-19)12(3)17(10)23-21(25)13-7-14(26-4)20(28-6)15(8-13)27-5/h7-8H,9H2,1-6H3,(H,22,24)(H,23,25) INCHIAUX=OBCXFGSXYMMSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123459 SCANS=21023 56.05011 6325.0 65.039093 20218.0 67.018211 3006.0 67.054817 4099.0 69.034019 5865.0 75.044456 4094.0 79.05452 99258.0 81.033737 39892.0 81.07016 59099.0 83.049561 4991.0 83.060562 84383.0 84.571007 3502.0 85.076347 7907.0 91.054382 17089.0 93.033409 4438.0 94.041527 15966.0 95.04953 17918.0 96.057228 36947.0 97.076027 22230.0 99.04406 4587.0 104.290047 2808.0 107.029167 3444.0 107.049156 16536.0 108.05706 18232.0 109.028374 6012.0 109.064758 96967.0 109.338989 2898.0 111.043938 12580.0 111.080673 24529.0 113.023682 22061.0 113.059692 19664.0 121.027863 5462.0 122.036148 54348.0 123.044273 4551.0 124.051773 111979.0 125.059334 5057.0 128.046738 44739.0 134.09639 5467.0 135.080536 5701.0 135.091507 4838.0 137.02359 12128.0 137.059586 15656.0 138.067337 46563.0 139.039261 70431.0 139.075272 218188.0 141.018234 42012.0 143.005829 1028203.0 143.070343 7508.0 145.064484 4630.0 147.068039 13154.0 150.0914 5637.0 151.039047 14398.0 152.046738 239031.0 154.062363 721605.0 156.041504 79905.0 162.07869 7792.0 162.091507 45080.0 163.086288 26644.0 163.099884 3843.0 169.085861 163981.0 169.101868 6330.0 170.057266 3709.0 177.102356 19740.0 184.036362 18886.0 185.080826 22375.0 186.048126 14987.0 188.071579 4779.0 190.069931 4956.0 190.086578 101773.0 191.081955 49252.0 193.074326 3582.0 194.083359 3754.0 194.36525 3519.0 195.06514 2350224.0 205.096939 264406.0 215.08075 3419.0 216.102097 48273.0 218.068985 5473.0 233.091888 94749.0 257.129181 11479.0 401.175232 1522804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123460 PEPMASS=399.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin -6-yl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O6/c1-10-11(2)19-18(22-16(24)9-29-19)12(3)17(10)23-21(25)13-7-14(26-4)20(28-6)15(8-13)27-5/h7-8H,9H2,1-6H3,(H,22,24)(H,23,25) INCHIAUX=OBCXFGSXYMMSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123460 SCANS=21024 63.037571 3068.0 65.002823 17388.0 65.03936 5592.0 65.285316 2544.0 67.018448 5356.0 68.421127 2754.0 69.279922 2930.0 79.01886 4113.0 81.034462 25688.0 82.40657 3521.0 93.034767 5359.0 95.013474 22706.0 97.029427 14879.0 109.029716 36011.0 110.000832 15613.0 112.988228 3121.0 120.009132 42994.0 120.993263 21005.0 123.008667 36704.0 124.016411 18587.0 125.024246 18313.0 125.478508 2940.0 125.995827 18166.0 135.032593 24923.0 135.05658 3991.0 135.068695 3602.0 136.075485 3949.0 137.015152 3929.0 137.024582 103793.0 137.996384 26268.0 138.032379 37625.0 138.397629 3368.0 139.003815 16948.0 139.040283 23020.0 141.019272 3940.0 149.902222 2991.0 151.040283 5269.0 153.01944 90751.0 153.055679 13172.0 153.991318 6259.0 155.035141 16429.0 159.092422 5004.0 161.072266 5764.0 162.019882 4492.0 162.080429 36565.0 163.998901 21737.0 168.042526 6944.0 168.728821 2983.0 174.080231 5746.0 175.087799 5871.0 176.036118 6821.0 176.095642 7494.0 187.051071 12336.0 188.057816 15571.0 188.07431 42409.0 189.067032 354392.0 190.075485 14785.0 192.030197 7030.0 201.067947 4877.0 202.07576 4692.0 203.082626 53745.0 204.090973 36804.0 206.046387 4413.0 208.485657 7959.0 208.505585 3963.0 211.087753 7659.0 217.062881 4973.0 224.070999 3355.0 229.062485 24433.0 230.069504 13404.0 231.077713 95489.0 236.079041 4312.0 238.086609 3755.0 239.083618 14644.0 240.08963 15384.0 241.071411 4766.0 251.076477 4558.0 252.066299 17175.0 253.07338 14027.0 254.083221 12911.0 255.080048 7309.0 256.084991 13161.0 263.083923 6181.0 265.072845 15483.0 265.101318 5105.0 266.069458 75599.0 267.078125 39895.0 268.087952 15683.0 269.069702 66166.0 270.066437 11191.0 278.071442 4165.0 279.078552 12992.0 280.094177 5073.0 281.09436 40100.0 282.073547 4168.0 283.072266 22829.0 284.086823 46396.0 285.061371 6676.0 293.065796 5267.0 294.067627 42589.0 295.072998 66135.0 295.109131 24487.0 296.052551 14782.0 296.08606 44990.0 297.051819 37818.0 297.088806 38417.0 298.103973 19593.0 299.103333 26091.0 300.08493 4394.0 308.092834 80706.0 309.088409 557615.0 310.101288 27772.0 311.073547 79638.0 312.075775 184081.0 312.117706 6209.0 313.122284 6753.0 323.114716 45566.0 324.112183 282023.0 325.083557 28982.0 325.121277 19758.0 326.10257 66299.0 327.098816 121564.0 336.07663 17470.0 337.083527 43440.0 338.094452 5711.0 338.139801 15028.0 339.061005 16916.0 339.097992 15890.0 339.135681 136751.0 340.108856 6281.0 341.1138 34771.0 342.122131 5697.0 351.098663 81262.0 353.077942 21477.0 354.085999 206865.0 355.130341 6562.0 356.149414 61180.0 357.145691 172700.0 366.120392 5815.0 368.104828 4319.0 369.109436 149671.0 381.147491 27415.0 384.132721 138446.0 399.156525 2820779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123461 PEPMASS=445.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin -6-yl))carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O6/c1-10-11(2)19-18(22-16(24)9-29-19)12(3)17(10)23-21(25)13-7-14(26-4)20(28-6)15(8-13)27-5/h7-8H,9H2,1-6H3,(H,22,24)(H,23,25) INCHIAUX=OBCXFGSXYMMSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123461 SCANS=21025 59.150639 2845.0 66.747421 2767.0 68.500076 2587.0 81.187576 2313.0 82.404137 2724.0 118.664177 2842.0 134.146942 2184.0 140.795868 2394.0 144.335419 2224.0 153.020004 2149.0 157.98555 3376.0 163.207062 2432.0 189.066467 2761.0 227.890244 2536.0 231.075989 2834.0 269.069977 2417.0 309.08667 9894.0 312.072968 2861.0 339.134003 3950.0 354.084625 2679.0 369.110077 4064.0 399.156799 52017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123462 PEPMASS=423.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin -6-yl))carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C21H24N2O6/c1-10-11(2)19-18(22-16(24)9-29-19)12(3)17(10)23-21(25)13-7-14(26-4)20(28-6)15(8-13)27-5/h7-8H,9H2,1-6H3,(H,22,24)(H,23,25) INCHIAUX=OBCXFGSXYMMSNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123462 SCANS=21026 60.948929 2524.0 68.250832 2478.0 70.934448 2166.0 73.95842 2564.0 77.341278 2326.0 82.405708 2764.0 85.63929 2451.0 113.684196 2389.0 118.661438 2481.0 144.766373 2773.0 190.314377 2192.0 225.246552 2903.0 359.78302 2408.0 423.152008 166758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123463 PEPMASS=291.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{4-[(1,3-dioxocyclopenta[3,4-a]benzen-2-ylidene)methyl]phenoxy}acetic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 INCHI=InChI=1S/C18H12O5/c19-16(20)10-23-12-7-5-11(6-8-12)9-15-17(21)13-3-1-2-4-14(13)18(15)22/h1-9H,10H2,(H,19,20) INCHIAUX=AMZAIPJCFMJTPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123463 SCANS=21027 54.529469 2181.0 73.96357 2891.0 74.938179 2025.0 86.652817 2121.0 172.723251 2477.0 252.84642 2631.0 291.062225 614977.0 291.157104 10218.0 309.073822 20006.0 310.14856 2412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123464 PEPMASS=517.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-bromo-2-(2-cyano-2,2-diphenylethyl)-5-methoxy-1-methylindole-3-carboxy late CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CC(C#N)(c2ccccc2)c2ccccc2)n(C)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C28H25BrN2O3/c1-4-34-27(32)26-21-15-25(33-3)22(29)16-23(21)31(2)24(26)17-28(18-30,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16H,4,17H2,1-3H3 INCHIAUX=SPHQOXBEMAUMMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123464 SCANS=21028 82.410103 4710.0 83.667107 3422.0 91.041801 29864.0 92.394119 4303.0 104.049263 4123.0 105.033234 20393.0 115.054031 8123.0 116.049423 45522.0 117.056587 4896.0 117.069656 6982.0 119.036301 21763.0 129.05719 4813.0 132.044937 5175.0 142.065033 54235.0 143.072662 16079.0 144.044357 6419.0 144.080475 14535.0 145.051819 19926.0 145.064331 34943.0 146.05864 4361.0 148.07605 5552.0 157.0522 54181.0 160.0755 37273.0 161.083801 4558.0 167.232346 4188.0 170.943573 19561.0 172.075439 371262.0 175.061218 3863.0 184.922943 19202.0 190.086105 60499.0 195.97496 36691.0 197.954895 16837.0 199.944962 4326.0 204.065536 4176.0 207.975235 308476.0 208.983032 27176.0 209.96756 20073.0 212.977997 17019.0 213.101013 6026.0 213.949387 22895.0 215.648163 3803.0 218.079636 6191.0 220.983673 15947.0 221.991455 14415.0 222.975235 35447.0 223.969559 194405.0 224.977493 23442.0 225.945633 36918.0 225.985077 91742.0 228.950638 3723.0 230.332504 3518.0 235.970093 751470.0 236.977646 74719.0 237.986115 83858.0 238.991852 4300.0 239.964951 385238.0 240.972977 5268.0 241.944382 257667.0 245.95224 4565.0 249.985825 211377.0 250.993591 625802.0 252.001389 1066083.0 252.972473 23992.0 253.009506 17147.0 253.954605 5487.0 253.981079 68246.0 254.964539 5321.0 263.964966 663495.0 265.980438 29801.0 266.988678 41340.0 267.959747 218881.0 276.998352 7075.0 278.988464 2708027.0 279.996399 31041.0 280.967224 26740.0 281.975372 33132.0 295.990875 179680.0 296.998779 7793.0 310.006744 23011.0 324.022278 23163.0 325.03006 420093.0 377.126953 6495.0 391.142059 5072.0 471.069489 2184172.0 517.111023 16213.0 517.472595 4881.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123465 PEPMASS=539.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-bromo-2-(2-cyano-2,2-diphenylethyl)-5-methoxy-1-methylindole-3-carboxy late CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CC(C#N)(c2ccccc2)c2ccccc2)n(C)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C28H25BrN2O3/c1-4-34-27(32)26-21-15-25(33-3)22(29)16-23(21)31(2)24(26)17-28(18-30,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-16H,4,17H2,1-3H3 INCHIAUX=SPHQOXBEMAUMMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123465 SCANS=21029 51.664291 2883.0 59.699459 2644.0 71.020111 2597.0 78.944221 2930.0 82.407387 4771.0 121.500908 3002.0 154.322052 2955.0 200.070724 25128.0 200.106888 12472.0 215.070206 178416.0 233.080795 5117.0 256.096649 21122.0 331.988647 11675.0 347.011963 234217.0 348.991302 422453.0 365.02301 16668.0 388.038269 47792.0 539.093262 1001127.0 557.111633 4596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123466 PEPMASS=339.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Daphnin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2o1 INCHI=InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2 INCHIAUX=HOIXTKAYCMNVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123466 SCANS=21030 77.039513 3458.0 92.379028 3285.0 93.034599 59293.0 95.05027 11384.0 104.285217 4285.0 105.034714 57010.0 107.88089 2722.0 121.029587 73193.0 123.045197 74900.0 132.021591 20569.0 133.029648 133557.0 148.017029 3995.0 149.024399 115422.0 159.00827 3069.0 176.011902 17909.0 177.019501 4308548.0 339.072418 123753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123467 PEPMASS=363.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daphnin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2o1 INCHI=InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2 INCHIAUX=HOIXTKAYCMNVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123467 SCANS=21031 65.589958 2937.0 69.033867 5030.0 71.663437 2412.0 84.959572 2824.0 85.028831 10278.0 102.964569 2457.0 150.268768 2316.0 151.64502 2813.0 157.945343 3018.0 157.961487 2248.0 185.042084 131097.0 201.015823 575581.0 219.026459 13280.0 220.606537 2654.0 244.899246 2568.0 282.903656 3011.0 363.068298 1416896.0 381.077728 10485.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123468 PEPMASS=341.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Daphnin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2o1 INCHI=InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2 INCHIAUX=HOIXTKAYCMNVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123468 SCANS=21032 51.023281 3089.0 51.299389 2439.0 51.977772 2508.0 52.55727 2462.0 53.039139 4986.0 57.03381 3572.0 61.028782 9771.0 68.707581 2688.0 69.03376 23082.0 70.435959 2542.0 73.380363 2676.0 73.994949 2521.0 76.39341 2475.0 77.038834 11082.0 79.054443 3964.0 81.033447 10715.0 85.028618 48227.0 89.038719 48661.0 95.049362 3615.0 97.028427 17548.0 99.044098 4124.0 105.033463 53249.0 107.049339 24990.0 109.028282 3793.0 117.033501 47408.0 120.020447 5541.0 123.043938 161515.0 127.038521 3988.0 133.028351 521224.0 135.043915 151701.0 135.055725 4595.0 145.038788 5218.0 145.050385 2870.0 151.038757 22178.0 155.352341 3043.0 161.023102 44840.0 161.447586 3191.0 178.414337 3159.0 179.033798 3504472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123469 PEPMASS=679.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Daphnin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2o1 INCHI=InChI=1S/C15H16O9/c16-5-8-10(18)12(20)13(21)15(23-8)22-7-3-1-6-2-4-9(17)24-14(6)11(7)19/h1-4,8,10,12-13,15-16,18-21H,5H2 INCHIAUX=HOIXTKAYCMNVMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123469 SCANS=21033 51.734699 2963.0 58.374519 2848.0 66.742317 3887.0 76.941048 2884.0 91.972412 2699.0 92.376022 3905.0 112.985779 6198.0 113.880219 3624.0 118.575378 3405.0 118.652107 3583.0 121.029968 4988.0 123.045723 4303.0 133.029709 12191.0 149.024658 5966.0 176.011734 3430.0 177.019638 588865.0 216.038574 2844.0 230.991592 17794.0 231.650818 3215.0 266.989594 6679.0 339.072418 130565.0 429.044922 11995.0 497.02829 12849.0 637.561218 3555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123470 PEPMASS=425.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17BrN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=LCCFVLGMPPDCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123470 SCANS=21034 51.34536 3592.0 73.94841 4358.0 77.038872 7296.0 89.038651 20971.0 90.976753 4565.0 91.05471 3824.0 104.274139 3831.0 109.2929 4408.0 115.054832 16515.0 116.062233 18633.0 125.89402 4024.0 128.050125 7317.0 128.062134 25427.0 129.044678 7337.0 129.058304 5961.0 129.069931 121401.0 130.065186 772432.0 131.073242 57916.0 133.050629 4298.0 136.20459 4655.0 142.065155 25465.0 144.080887 129988.0 144.092834 6386.0 145.028809 20647.0 153.570908 5092.0 154.065674 25390.0 155.07312 36242.0 156.080917 2468617.0 157.088654 9725321.0 171.091888 19492.0 172.039307 100182.0 172.111786 7297.0 173.023849 8958.0 189.078796 55150.0 190.049484 65592.0 191.033859 608670.0 207.975937 24890.0 209.992676 8357.0 216.064941 93814.0 220.983658 173130.0 223.989655 8470.0 234.998917 6032.0 236.006897 10417874.0 251.000381 6207.0 252.008194 26285.0 288.921875 8052.0 344.114777 45959.0 346.129822 17269.0 407.026764 21476.0 425.048645 511031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123471 PEPMASS=447.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17BrN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=LCCFVLGMPPDCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123471 SCANS=21035 62.473179 2816.0 73.953232 3349.0 74.931053 4804.0 82.398499 3209.0 84.96003 22418.0 156.038879 3665.0 156.080109 3928.0 157.088715 27229.0 172.112076 584848.0 266.980408 3528.0 271.074097 11646.0 278.06958 4077.0 287.226654 2958.0 289.040558 101134.0 289.083282 26241.0 307.051849 279419.0 330.068085 53467.0 401.054871 5766.0 419.006226 5166.0 419.063873 80349.0 437.073517 28292.0 442.079132 16563.0 447.030334 3928075.0 465.068848 14911.0 488.082336 24833.0 493.433655 3300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123472 PEPMASS=423.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17BrN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=LCCFVLGMPPDCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123472 SCANS=21036 50.464142 2565.0 56.180592 2444.0 71.803886 2660.0 78.918831 54633.0 92.995537 3690.0 96.008949 13421.0 117.034737 789027.0 119.050209 5292.0 124.066353 2771.0 131.050034 13929.0 142.993286 3291.0 144.045502 47962.0 145.029587 135791.0 147.045181 2887.0 161.024673 27130.0 180.989868 3506.0 188.034836 3901.0 202.051422 6240.0 216.989014 3547.0 242.98494 9589.0 249.004349 4192.0 266.985992 27919.0 274.982178 3860.0 276.99884 61110.0 290.989166 3977.0 292.983734 15000.0 316.984833 11011.0 328.994019 3575.0 377.083862 8397.0 382.975891 11368.0 393.730164 2778.0 402.98111 3597.0 422.98587 22186.0 423.036041 353783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123473 PEPMASS=469.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(Br)cc2c1CCN=C(O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C21H17BrN2O3/c1-12-15(16-11-14(22)6-7-18(16)24-12)8-9-23-20(25)17-10-13-4-2-3-5-19(13)27-21(17)26/h2-7,10-11,24H,8-9H2,1H3,(H,23,25) INCHIAUX=LCCFVLGMPPDCQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123473 SCANS=21037 60.886971 2500.0 71.281281 2649.0 78.91848 2524.0 92.995842 2534.0 104.293228 2821.0 115.869637 2500.0 117.034523 59045.0 125.129387 2638.0 136.212097 3481.0 145.029938 12973.0 161.023575 3497.0 176.214874 2279.0 191.026489 2457.0 192.98822 3357.0 209.263184 7120.0 216.987457 2707.0 266.987183 10314.0 276.998657 3248.0 303.246429 3494.0 316.984924 5912.0 379.038788 2707.0 404.977448 5069.0 423.034821 106017.0 428.973145 3867.0 448.978607 3926.0 468.985107 12304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123474 PEPMASS=456.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-phenylacetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1 INCHI=InChI=1S/C25H21N3O3/c29-23(27-19-11-5-2-6-12-19)17-28-22-14-8-7-13-20(22)21(15-24(28)30)25(31)26-16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,26,31)(H,27,29) INCHIAUX=RCNBNDFBTBRBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123474 SCANS=21038 52.264778 2554.0 66.293243 2451.0 66.745689 2834.0 71.104134 2444.0 73.957329 4200.0 80.145653 3178.0 80.548943 2349.0 92.050507 33530.0 92.383728 3629.0 98.685127 2679.0 98.694389 2712.0 102.035004 3237.0 104.960854 2664.0 115.055161 3662.0 116.050491 26781.0 118.029457 4578.0 119.654137 2524.0 128.050644 56214.0 130.066177 48004.0 132.045242 5035.0 134.060822 3770.0 142.030228 13761.0 142.066177 5418.0 144.045364 102168.0 144.05835 3804.0 146.024429 15702.0 156.045471 3898.0 156.068909 3327.0 158.048355 21221.0 158.06102 157545.0 160.039932 11948.0 169.076614 4836.0 172.040115 10412.0 176.071686 15784.0 184.040359 39405.0 188.148392 2897.0 202.050873 10631.0 231.093796 4339.0 243.093338 2893.0 245.109879 2989.0 247.124435 38195.0 258.396301 3070.0 261.103424 15396.0 274.738678 2785.0 277.098267 116715.0 291.113892 5681.0 317.093689 10386.0 323.103455 38698.0 410.150848 537219.0 468.474731 2846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123475 PEPMASS=410.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-phenylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1 INCHI=InChI=1S/C25H21N3O3/c29-23(27-19-11-5-2-6-12-19)17-28-22-14-8-7-13-20(22)21(15-24(28)30)25(31)26-16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,26,31)(H,27,29) INCHIAUX=RCNBNDFBTBRBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123475 SCANS=21039 56.923031 3448.0 65.998161 11911.0 80.677032 2904.0 92.05043 202945.0 92.057068 7025.0 92.387863 4966.0 96.692413 3887.0 100.099091 3429.0 102.034843 28413.0 104.050613 3458.0 115.055138 25139.0 116.050568 125685.0 118.029984 34293.0 118.665443 5119.0 128.050613 288695.0 130.066238 218242.0 131.037521 6445.0 132.045776 41805.0 134.061386 38135.0 142.029846 85850.0 142.066147 26255.0 143.061295 19041.0 144.045502 512899.0 144.080658 12911.0 145.076981 3945.0 146.024841 91969.0 146.037476 5862.0 146.061356 19448.0 147.044907 4689.0 148.076019 3846.0 150.918274 2871.0 156.045334 56774.0 156.068756 7070.0 157.984253 4353.0 158.048584 69530.0 158.061203 731117.0 159.032959 24712.0 160.040558 64705.0 167.061737 12935.0 169.07756 19974.0 172.040375 68936.0 174.055878 12328.0 176.07193 35911.0 184.040421 177458.0 186.056244 6592.0 202.050735 43229.0 211.083359 4497.0 228.031372 5386.0 231.0923 28814.0 232.100708 14274.0 243.09314 5847.0 245.108383 23611.0 247.1241 365771.0 249.103699 19454.0 259.087585 4362.0 261.103149 52651.0 263.119324 28814.0 277.098236 1506784.0 279.113068 5204.0 291.076996 4033.0 291.113983 127591.0 291.149506 6054.0 293.093323 20412.0 317.092987 97962.0 321.088684 17077.0 323.103577 371604.0 335.103699 3749.0 367.146881 3963.0 410.151123 1004467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123476 PEPMASS=412.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-phenylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1 INCHI=InChI=1S/C25H21N3O3/c29-23(27-19-11-5-2-6-12-19)17-28-22-14-8-7-13-20(22)21(15-24(28)30)25(31)26-16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,26,31)(H,27,29) INCHIAUX=RCNBNDFBTBRBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123476 SCANS=21040 59.829151 2392.0 65.038963 11062.0 68.119232 2220.0 73.94101 2935.0 82.028893 4275.0 82.385323 3074.0 91.054298 680957.0 92.364342 2717.0 102.919853 2584.0 124.507172 2393.0 128.049286 3122.0 180.080368 30226.0 204.081024 5894.0 206.059875 4383.0 208.507843 6370.0 217.08902 16539.0 218.095978 87068.0 232.075562 4746.0 233.10788 20813.0 261.102966 11950.0 291.111664 50439.0 319.106964 427981.0 332.139862 10732.0 341.495209 2534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123477 PEPMASS=434.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}-N-phenylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1 INCHI=InChI=1S/C25H21N3O3/c29-23(27-19-11-5-2-6-12-19)17-28-22-14-8-7-13-20(22)21(15-24(28)30)25(31)26-16-18-9-3-1-4-10-18/h1-15H,16-17H2,(H,26,31)(H,27,29) INCHIAUX=RCNBNDFBTBRBPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123477 SCANS=21041 73.947388 2411.0 86.408623 3154.0 88.371696 2646.0 91.054359 54675.0 104.277901 3647.0 111.004433 2543.0 116.617233 2903.0 120.758217 2471.0 148.706253 2865.0 157.959854 2708.0 231.111725 2913.0 234.044952 4427.0 291.109528 3365.0 319.104858 3559.0 375.561005 2644.0 414.145996 31535.0 416.13266 5424.0 423.149933 24283.0 434.146423 1839899.0 434.657776 15688.0 452.158264 4315.0 456.125519 3617.0 474.139038 5866.0 475.173462 15474.0 597.503174 3198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123478 PEPMASS=498.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(ethoxycarbonyl)-1-methyl-2-[(4-methylphenylthio)methyl]indol-5-yl a cetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12 INCHI=InChI=1S/C22H22BrNO4S/c1-5-27-22(26)21-16-10-20(28-14(3)25)17(23)11-18(16)24(4)19(21)12-29-15-8-6-13(2)7-9-15/h6-11H,5,12H2,1-4H3 INCHIAUX=NTBRBRYSWHMBTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123478 SCANS=21042 71.734451 3130.0 73.942261 3626.0 82.385918 3320.0 110.684357 3794.0 131.072876 4156.0 155.658524 3652.0 163.062531 30553.0 178.760574 2971.0 185.083145 22031.0 185.119522 32242.0 187.062561 73140.0 187.09848 47070.0 189.77803 3506.0 228.10199 5044.0 241.070389 43379.0 242.078598 72040.0 260.974579 6623.0 263.962189 17632.0 302.985596 32525.0 303.990387 3513.0 316.042419 3162.0 318.98114 25239.0 320.956818 4344.0 326.083374 31558.0 330.008057 7152.0 330.97699 4756.0 334.975464 6132.0 359.984985 3873.0 362.969177 5611.0 375.007111 736947.0 396.124786 21767.0 437.371277 3660.0 498.034088 3935142.0 555.751099 3487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123479 PEPMASS=476.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(ethoxycarbonyl)-1-methyl-2-[(4-methylphenylthio)methyl]indol-5-yl a cetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12 INCHI=InChI=1S/C22H22BrNO4S/c1-5-27-22(26)21-16-10-20(28-14(3)25)17(23)11-18(16)24(4)19(21)12-29-15-8-6-13(2)7-9-15/h6-11H,5,12H2,1-4H3 INCHIAUX=NTBRBRYSWHMBTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123479 SCANS=21043 55.20607 2372.0 59.966679 4426.0 60.53297 2959.0 85.166328 2910.0 91.054138 13006.0 93.069923 14788.0 97.660423 2569.0 119.138367 3491.0 131.072861 3833.0 133.052094 26556.0 134.059967 12143.0 137.041901 133638.0 137.05336 6187.0 146.060043 6111.0 147.067734 163497.0 149.042267 4586.0 157.052597 13922.0 158.059708 3275.0 159.067383 30447.0 160.074478 3188.0 161.042343 6493.0 174.054779 33285.0 175.062546 53540.0 191.056885 10517.0 203.057632 12594.0 209.231598 5169.0 223.970947 4688.0 233.062408 12712.0 235.970367 5256.0 236.978195 11898.0 237.98616 49057.0 238.993347 13458.0 239.964188 6535.0 248.107712 3814.0 251.965088 14640.0 253.981033 23723.0 264.973145 21486.0 265.980865 78036.0 276.101715 42947.0 281.975586 953772.0 282.982422 13185.0 309.082031 6429.0 310.006531 164413.0 311.013367 33944.0 323.985138 32180.0 339.99585 10090.0 352.017273 481731.0 355.018799 54128.0 355.123718 19181.0 387.999725 37347.0 397.134949 11091.0 402.013641 3750.0 407.028656 3142.0 430.010406 99904.0 499.934113 3329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123480 PEPMASS=474.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(ethoxycarbonyl)-1-methyl-2-[(4-methylphenylthio)methyl]indol-5-yl a cetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12 INCHI=InChI=1S/C22H22BrNO4S/c1-5-27-22(26)21-16-10-20(28-14(3)25)17(23)11-18(16)24(4)19(21)12-29-15-8-6-13(2)7-9-15/h6-11H,5,12H2,1-4H3 INCHIAUX=NTBRBRYSWHMBTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123480 SCANS=21044 54.445271 2559.0 58.133259 2411.0 66.99942 2535.0 78.918663 935619.0 92.383202 3328.0 139.945877 2801.0 147.892548 2659.0 211.471024 4531.0 248.795609 3267.0 270.557587 3307.0 278.065613 2962.0 291.037323 13141.0 292.04599 3186.0 294.983551 3261.0 306.060852 13089.0 333.046204 3244.0 337.984039 5733.0 338.991241 4136.0 369.954895 82519.0 370.963318 13948.0 379.026672 3629.0 384.978363 30485.0 385.986847 11627.0 387.57373 3244.0 401.008087 3838.0 402.016174 14153.0 427.997314 30369.0 474.03833 645042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123481 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[d]1,3-dioxolan-5-ylmethylene)-6,7-dimethoxy-1H-benzo[c]pyran-3-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=Cc1ccc3c(c1)OCO3)C(=O)OC2 INCHI=InChI=1S/C19H16O6/c1-21-16-7-12-9-23-19(20)14(13(12)8-17(16)22-2)5-11-3-4-15-18(6-11)25-10-24-15/h3-8H,9-10H2,1-2H3/b14-5- INCHIAUX=YKRVYSIFSFNYQN-RZNTYIFUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123481 SCANS=21045 52.70084 3163.0 67.222816 3161.0 67.804482 2846.0 82.401482 3292.0 82.79496 2677.0 90.360779 2932.0 103.053673 3478.0 104.288231 4310.0 115.053787 3263.0 120.371246 2927.0 125.105499 2976.0 126.889748 2475.0 131.048889 16856.0 132.056946 11344.0 135.043503 11525.0 145.064819 4414.0 149.023483 3544.0 149.059265 22828.0 151.075241 4911.0 152.062302 3917.0 153.069153 10696.0 154.913712 2874.0 159.043839 25021.0 160.051315 13525.0 163.074966 25259.0 165.070099 30165.0 166.077744 26440.0 167.085449 6221.0 168.055573 3276.0 175.075531 30085.0 176.061508 5878.0 177.069473 18185.0 178.077332 21407.0 179.085083 37166.0 181.064941 25755.0 191.070206 19090.0 193.064667 42278.0 194.053802 5438.0 194.072388 87831.0 195.07988 54154.0 196.087296 16476.0 204.058548 4655.0 205.064636 85425.0 206.072464 71648.0 207.044189 59158.0 207.078232 20333.0 208.088058 41459.0 209.060379 35442.0 209.095673 71172.0 210.067322 4416.0 211.074905 4168.0 221.059448 80336.0 222.067184 142439.0 222.091736 4619.0 223.074982 72133.0 224.082458 33913.0 233.05777 3926.0 234.067108 27541.0 235.038696 102579.0 235.075027 66509.0 236.083527 29749.0 237.055222 31505.0 237.090591 572050.0 238.062302 11271.0 239.07103 12281.0 239.106415 80782.0 249.053741 25024.0 250.062073 58423.0 251.069916 312417.0 252.077393 144893.0 253.08522 12333.0 262.061462 6058.0 263.069794 27609.0 264.077637 17048.0 265.049225 145246.0 265.085449 107672.0 265.116058 6163.0 266.061493 8001.0 266.093109 195452.0 267.064117 11779.0 267.101196 40921.0 277.049225 69851.0 277.081085 5612.0 279.06543 27028.0 280.072479 227019.0 281.080109 38223.0 282.087341 12009.0 285.112823 3622.0 295.095978 470354.0 296.103333 19236.0 297.11145 214401.0 307.059448 89847.0 308.067871 24769.0 310.082275 4128.0 313.105774 12091.0 318.768951 3108.0 323.09079 724786.0 336.121826 26384.0 341.10025 72990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123482 PEPMASS=323.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[d]1,3-dioxolan-5-ylmethylene)-6,7-dimethoxy-1H-benzo[c]pyran-3-one CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=Cc1ccc3c(c1)OCO3)C(=O)OC2 INCHI=InChI=1S/C19H16O6/c1-21-16-7-12-9-23-19(20)14(13(12)8-17(16)22-2)5-11-3-4-15-18(6-11)25-10-24-15/h3-8H,9-10H2,1-2H3/b14-5- INCHIAUX=YKRVYSIFSFNYQN-RZNTYIFUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123482 SCANS=21046 55.65892 2478.0 81.070183 3025.0 82.401062 4148.0 84.081383 2825.0 91.054024 4220.0 92.381088 3289.0 146.661835 3355.0 149.059448 44863.0 152.60202 2715.0 153.069794 3788.0 159.044632 3759.0 161.058487 3376.0 163.03186 5708.0 165.069 37247.0 166.063034 3441.0 166.077698 54021.0 167.085159 2705.0 176.062241 12384.0 177.069977 28748.0 178.077133 46982.0 179.08522 62316.0 180.056137 3015.0 181.064178 13774.0 181.100235 3508.0 189.069366 3515.0 191.084686 5295.0 192.056763 4220.0 193.064575 48392.0 194.072403 110189.0 195.079849 3512.0 204.056244 5829.0 205.064529 156389.0 206.072525 147806.0 207.043671 152634.0 207.07988 17458.0 208.051285 4867.0 208.087387 11096.0 209.060135 36168.0 209.095581 126641.0 209.99498 4063.0 219.080261 4672.0 221.059143 67841.0 222.06723 239476.0 223.074219 22991.0 224.082626 10830.0 225.053452 3516.0 233.058533 14700.0 234.067078 54413.0 235.038345 236418.0 235.074661 86077.0 236.082367 18237.0 237.05571 40725.0 237.090515 840085.0 238.921967 2761.0 249.053909 43892.0 250.033783 4101.0 250.061981 95465.0 251.069794 114308.0 252.077682 55848.0 262.027435 2803.0 262.061584 14650.0 263.070068 41768.0 264.077789 36209.0 265.048737 189870.0 265.085052 199630.0 266.05658 14766.0 267.10144 23876.0 275.927368 2869.0 277.049255 172372.0 277.08316 7837.0 278.058197 4049.0 279.06485 55156.0 280.07251 211903.0 290.068604 3657.0 292.034454 11014.0 293.044403 5507.0 293.078857 3146.0 295.095856 453985.0 307.059387 191494.0 308.066864 78190.0 323.090729 708909.0 336.122772 48346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123483 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxybenzoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(O)c1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123483 SCANS=21047 58.99947 34746.0 65.03923 45892.0 66.740356 36851.0 78.087624 28715.0 89.313522 33415.0 93.034607 8928827.0 108.022003 66222.0 109.029518 120377.0 137.024506 1125982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123484 PEPMASS=435.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 INCHIAUX=PVAMXWLZJKTXFW-VQMOFDJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123484 SCANS=21048 64.787552 2205.0 69.18074 3143.0 87.777313 2267.0 89.041008 2370.0 92.390907 3240.0 97.520287 2371.0 104.30294 3011.0 115.294823 2314.0 124.143021 2443.0 129.313324 2409.0 146.961136 4768.0 174.957092 3132.0 192.152222 2418.0 304.914307 3211.0 337.18158 4995.0 353.213043 35242.0 371.222687 78440.0 389.233429 25167.0 430.889008 2584.0 435.239685 12526.0 746.612671 2820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123485 PEPMASS=413.23 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 INCHIAUX=PVAMXWLZJKTXFW-VQMOFDJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123485 SCANS=21049 51.851429 2698.0 56.964859 12187.0 57.364552 2338.0 63.979919 2711.0 66.747749 3088.0 73.957809 3449.0 74.897011 2574.0 79.054291 5747.0 79.834251 2966.0 81.069923 5768.0 91.525574 2873.0 93.069923 4341.0 95.084801 4771.0 105.069656 5498.0 107.084892 11810.0 117.641922 2770.0 135.115952 4638.0 136.216629 3514.0 149.020721 38958.0 185.13623 2764.0 351.228088 45205.0 371.883484 2854.0 374.200012 3439.0 377.206787 46136.0 389.412964 2815.0 395.218323 1435641.0 413.228851 2243797.0 431.239136 169170.0 436.242035 10301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123486 PEPMASS=373.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 INCHIAUX=PVAMXWLZJKTXFW-VQMOFDJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123486 SCANS=21050 51.023479 4272.0 53.03904 19297.0 55.01825 5937.0 55.054771 26582.0 55.932381 3370.0 57.033859 4288.0 58.461151 3210.0 65.038902 7956.0 67.054581 144028.0 69.033669 19241.0 69.070183 36057.0 71.049561 6817.0 78.264412 3249.0 79.054466 186615.0 81.033783 32050.0 81.070091 234916.0 82.404243 3476.0 83.049187 21277.0 83.085693 28846.0 85.028526 21119.0 85.064819 7148.0 87.685966 3090.0 91.054283 278948.0 93.069931 332973.0 95.049171 38668.0 95.085548 218711.0 97.064789 33366.0 103.053932 13618.0 105.03331 13595.0 105.069809 362723.0 107.048958 20783.0 107.085403 236356.0 109.028412 17085.0 109.064713 50191.0 109.101112 84080.0 111.043861 15284.0 111.0802 20258.0 113.059723 5128.0 115.054153 20305.0 116.062027 17230.0 117.06971 130870.0 119.048843 19233.0 119.085411 246367.0 121.064697 76842.0 121.100983 126923.0 123.043701 16346.0 123.080193 51701.0 123.117126 3475.0 125.023087 15465.0 125.059692 37638.0 125.096069 3218.0 127.038551 18107.0 128.061691 33437.0 129.069672 124840.0 130.077515 17970.0 131.085419 313175.0 132.092651 4309.0 133.064636 28322.0 133.101028 215726.0 135.08049 46528.0 135.116653 98074.0 137.059952 28405.0 137.096024 16493.0 139.038986 16590.0 139.075043 25279.0 141.057526 3657.0 141.06987 45245.0 142.077377 44764.0 143.085297 189137.0 144.093094 22231.0 145.064545 19128.0 145.101013 267323.0 146.1082 3834.0 147.080338 38448.0 147.116608 118133.0 148.844986 3228.0 149.059723 18497.0 149.095993 20974.0 149.132294 34223.0 151.074844 19817.0 151.111389 8230.0 153.054337 12175.0 153.069504 13705.0 154.077621 16127.0 155.085266 107130.0 156.093018 21738.0 157.06488 6424.0 157.100983 211220.0 158.10936 6405.0 159.0802 44992.0 159.116714 239456.0 161.059921 3815.0 161.095627 26782.0 161.132324 102355.0 163.0755 32878.0 163.111298 28111.0 165.069794 22149.0 165.09169 3840.0 166.077682 12401.0 167.08548 43012.0 168.093506 30122.0 169.100952 110618.0 170.108566 16466.0 171.080368 20556.0 171.116653 107534.0 173.096176 24840.0 173.132339 65901.0 175.075745 42658.0 175.111557 16580.0 175.147949 23601.0 177.09082 68720.0 178.077591 4483.0 179.08551 26808.0 180.092773 17092.0 181.100845 72488.0 182.108521 19444.0 183.0793 12217.0 183.116486 130908.0 185.096222 27034.0 185.132294 143182.0 187.074249 11683.0 187.111038 21132.0 187.14772 38549.0 189.090881 30099.0 189.126678 4249.0 191.105804 11546.0 192.092926 12535.0 193.101227 27533.0 194.108505 16263.0 195.116745 101873.0 196.125458 7673.0 197.096939 7353.0 197.132309 84677.0 199.112106 18294.0 199.147781 91595.0 201.091217 15085.0 201.126801 19220.0 201.162704 11707.0 203.107178 23123.0 203.141891 23371.0 205.101181 5895.0 206.109207 6098.0 207.117401 32160.0 208.12413 7215.0 209.095596 13449.0 209.132217 80534.0 211.11264 25789.0 211.147781 70047.0 211.225067 3939.0 213.090408 6727.0 213.127487 23941.0 213.162888 40770.0 215.106628 14431.0 215.14267 21500.0 215.179276 50192.0 217.121857 13209.0 217.158386 13010.0 219.117584 7195.0 220.124329 6684.0 221.133133 35768.0 222.140259 7396.0 223.111603 5514.0 223.148178 38117.0 225.127243 14000.0 225.163467 19977.0 227.105942 38974.0 227.142548 16708.0 227.17926 5900.0 229.121964 40740.0 229.160172 6390.0 229.194443 14050.0 231.13826 5475.0 231.174393 6049.0 233.131012 7283.0 234.141281 4780.0 235.148697 48558.0 237.127731 14663.0 237.162094 28345.0 239.141068 5989.0 239.179626 30181.0 241.121826 20379.0 243.136566 17672.0 247.146133 4259.0 249.163589 32921.0 251.146713 6114.0 251.178757 44452.0 253.162811 4731.0 253.194565 25611.0 255.137314 31091.0 257.15451 7397.0 261.163483 4526.0 263.144043 12064.0 263.178528 16830.0 265.194183 7511.0 267.141876 5354.0 267.173676 29044.0 267.207245 4951.0 269.153351 13780.0 273.148865 6908.0 277.161346 7640.0 277.194794 42637.0 281.152618 21228.0 281.22525 3942.0 285.183929 16360.0 287.120941 3667.0 291.176056 6340.0 291.210175 87036.0 293.191528 7599.0 293.225739 7246.0 295.166809 12486.0 295.205139 30437.0 297.183685 6504.0 301.194855 16330.0 309.185181 14016.0 309.220428 179862.0 311.198395 14070.0 313.215454 5038.0 319.204651 92340.0 327.192413 4082.0 327.231842 19071.0 337.21524 583368.0 355.225922 594909.0 373.236542 1067978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123487 PEPMASS=425.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gitoxigenin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O INCHI=InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20+,21+,22-,23+/m1/s1 INCHIAUX=PVAMXWLZJKTXFW-VQMOFDJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123487 SCANS=21051 59.76059 2787.0 66.755577 2202.0 85.125977 2478.0 86.013832 2546.0 104.305328 3870.0 128.983063 2611.0 171.111191 2565.0 339.920166 2435.0 349.422241 2305.0 425.210449 73171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123488 PEPMASS=487.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-bromo-3,4,5-trimethoxyphenyl)-N-[4-(4-nitrophenyl)phenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c(OC)c1OC INCHI=InChI=1S/C22H19BrN2O6/c1-29-18-12-17(19(23)21(31-3)20(18)30-2)22(26)24-15-8-4-13(5-9-15)14-6-10-16(11-7-14)25(27)28/h4-12H,1-3H3,(H,24,26) INCHIAUX=KLEXNRKNWCUVEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123488 SCANS=21052 50.01564 5990.0 51.02343 6887.0 53.039009 16088.0 55.018181 4397.0 62.541599 3759.0 65.039009 56171.0 66.046753 3951.0 67.018173 7489.0 67.054497 9907.0 68.997414 6508.0 69.033623 6174.0 75.044151 7355.0 78.046547 54974.0 79.018402 4743.0 79.054451 146794.0 80.062141 5030.0 80.438339 3607.0 81.033699 100564.0 81.070061 64240.0 82.041206 4964.0 83.01284 7441.0 83.049347 5760.0 85.028412 8407.0 86.952873 3897.0 91.05423 7499.0 92.374969 3862.0 93.033623 60858.0 94.041344 17902.0 95.012604 4525.0 95.049072 100363.0 96.056923 46705.0 97.028397 4607.0 97.0644 6446.0 99.043854 3761.0 104.281998 3771.0 105.033318 20028.0 106.041458 5158.0 107.049057 37564.0 108.020393 4765.0 108.056747 109172.0 109.028374 42002.0 109.06472 113460.0 110.036148 180872.0 111.043831 68413.0 111.08046 28462.0 113.023193 23564.0 113.059601 18255.0 115.054031 4955.0 120.130363 4223.0 121.028343 9528.0 122.036072 96446.0 123.007393 15189.0 123.03437 7829.0 123.043892 187885.0 124.051727 155751.0 125.059593 73231.0 127.03878 6643.0 128.046463 36939.0 128.062012 42259.0 130.948776 5465.0 132.92807 4179.0 133.028168 20261.0 135.043716 8701.0 136.015549 26735.0 136.051575 5274.0 137.023148 44415.0 137.059586 8132.0 138.030777 6483.0 138.0672 37416.0 139.00238 50928.0 139.075089 224513.0 140.049362 4933.0 140.061584 21999.0 141.017715 37696.0 142.948898 125822.0 142.9608 6575.0 143.069824 18725.0 151.038727 259923.0 152.046783 294697.0 152.061386 27817.0 153.054367 488018.0 154.064636 28364.0 155.034042 18044.0 155.072739 431159.0 156.041443 73960.0 156.056503 26785.0 158.944153 7430.0 159.259888 4222.0 166.063553 65708.0 167.03447 4281.0 167.072098 21548.0 168.077881 899337.0 169.935852 34218.0 170.943726 200069.0 172.959595 20367.0 173.931244 17359.0 179.033234 9555.0 181.05191 6412.0 182.956711 5262.0 183.067612 216195.0 184.03627 20284.0 184.923264 18316.0 185.080566 24635.0 186.054703 8698.0 186.938766 51612.0 186.975067 8045.0 187.946579 8822.0 188.954117 157352.0 194.059998 21014.0 195.064941 2102964.0 196.062531 7062.0 198.938416 73621.0 199.062454 133088.0 199.946365 343943.0 201.962234 62302.0 202.969986 4736.0 213.065475 585047.0 214.933441 285470.0 214.967911 47228.0 216.949142 1163652.0 224.057709 32318.0 226.934357 5904.0 228.949081 289693.0 229.956833 1321483.0 230.963882 15669.0 231.972504 3463493.0 232.945633 9072.0 241.060226 203313.0 242.927902 5815.0 246.995895 1287320.0 261.947083 116713.0 272.975037 1434620.0 288.022766 24904.0 322.767334 4550.0 408.130402 88870.0 487.048859 1872410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123489 PEPMASS=485.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-bromo-3,4,5-trimethoxyphenyl)-N-[4-(4-nitrophenyl)phenyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c(OC)c1OC INCHI=InChI=1S/C22H19BrN2O6/c1-29-18-12-17(19(23)21(31-3)20(18)30-2)22(26)24-15-8-4-13(5-9-15)14-6-10-16(11-7-14)25(27)28/h4-12H,1-3H3,(H,24,26) INCHIAUX=KLEXNRKNWCUVEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123489 SCANS=21053 58.175011 2947.0 63.147209 3467.0 65.002838 26592.0 68.994911 3290.0 78.868919 19475.0 78.918571 7521224.0 78.965134 13221.0 79.102867 4218.0 88.413788 3990.0 89.641083 3289.0 95.013496 23380.0 106.671532 3419.0 117.909721 4294.0 118.660873 4176.0 120.992897 60301.0 135.00856 3941.0 213.066177 24264.0 213.926102 8077.0 234.240601 3612.0 239.045837 20513.0 276.053314 7559.0 347.125336 3981.0 347.434814 3526.0 375.063507 14098.0 383.80423 3797.0 390.084808 17785.0 454.989319 5619.0 470.011139 70441.0 485.035492 1540286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123490 PEPMASS=521.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2-bromo-3,4,5-trimethoxyphenyl)-N-[4-(4-nitrophenyl)phenyl]carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c(OC)c1OC INCHI=InChI=1S/C22H19BrN2O6/c1-29-18-12-17(19(23)21(31-3)20(18)30-2)22(26)24-15-8-4-13(5-9-15)14-6-10-16(11-7-14)25(27)28/h4-12H,1-3H3,(H,24,26) INCHIAUX=KLEXNRKNWCUVEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123490 SCANS=21054 73.960571 3416.0 78.918678 448454.0 86.986519 3858.0 87.734688 2707.0 96.991417 2967.0 112.98558 398810.0 120.992897 3622.0 151.967957 2587.0 180.973038 51499.0 248.960159 172045.0 253.397812 2940.0 266.984436 4211.0 278.983459 3097.0 314.855438 2665.0 316.947479 80735.0 316.987122 4080.0 328.98233 3878.0 352.21994 3280.0 389.018005 3022.0 416.975037 16890.0 485.035156 343753.0 520.983276 4571.0 742.493591 3639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123491 PEPMASS=165.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-fluorochromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccoc2ccc(F)cc12 INCHI=InChI=1S/C9H5FO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H INCHIAUX=WHIGSYZUTMYUAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123491 SCANS=21055 51.02343 15501.0 53.002621 11593.0 56.964939 2336.0 57.094311 2548.0 68.997902 2097.0 71.029373 11815.0 73.968483 2193.0 77.125603 2183.0 95.029327 2529.0 99.023903 3207.0 104.306084 2541.0 107.971764 2671.0 109.044601 182799.0 113.039703 10076.0 115.834793 2443.0 123.034859 10460.0 123.080818 2522.0 129.044022 3153.0 137.039871 4278.0 165.034332 3254050.0 183.151291 2583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123492 PEPMASS=427.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(4-chlorophenyl)methylthio]-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihy dropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCc3ccc(Cl)cc3)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C21H19ClN4O2S/c1-13-4-3-5-15(10-13)11-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-12-14-6-8-16(22)9-7-14/h3-10H,11-12H2,1-2H3,(H,24,27,28) INCHIAUX=JXKBKZWTQVGIAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123492 SCANS=21056 51.02343 4418.0 52.17577 2620.0 53.03907 22147.0 54.565361 3095.0 76.46666 2974.0 79.054512 86591.0 82.386093 3247.0 89.038658 34891.0 95.048912 4116.0 98.999557 11517.0 103.054047 59498.0 105.069839 1461010.0 125.015167 1406833.0 169.668732 2674.0 178.077484 15280.0 179.085861 5601.0 193.101181 14494.0 194.107788 3709.0 199.028351 24959.0 226.929047 2888.0 229.07753 26512.0 269.103668 4885.0 323.987732 3240.0 335.035553 30128.0 344.144867 2991.0 382.682526 3413.0 427.098206 528028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123493 PEPMASS=425.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-[(4-chlorophenyl)methylthio]-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihy dropurine-2,6-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCc3ccc(Cl)cc3)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C21H19ClN4O2S/c1-13-4-3-5-15(10-13)11-26-17-18(25(2)20(28)24-19(17)27)23-21(26)29-12-14-6-8-16(22)9-7-14/h3-10H,11-12H2,1-2H3,(H,24,27,28) INCHIAUX=JXKBKZWTQVGIAK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123493 SCANS=21057 65.184753 2208.0 68.995506 23581.0 79.228813 2514.0 82.406029 2320.0 84.208527 2384.0 90.272141 2416.0 92.995613 18087.0 118.992409 13433.0 125.830757 2231.0 130.992416 19224.0 137.146484 2362.0 142.99202 5186.0 146.987137 2380.0 151.667419 2374.0 157.975662 2672.0 168.989197 21563.0 180.989044 15658.0 192.988922 10614.0 194.998367 4071.0 204.989304 16629.0 209.013901 22993.0 230.985825 3813.0 242.985657 32836.0 251.983215 3997.0 254.986008 4568.0 258.981598 3338.0 266.987274 14988.0 277.007935 2536.0 290.986511 3224.0 292.983521 3761.0 300.068817 24382.0 301.979065 4881.0 308.978394 5516.0 318.982025 4522.0 320.014313 4658.0 354.980927 5866.0 358.981537 2560.0 380.975281 13735.0 404.976135 82438.0 424.983032 62746.0 425.083923 191252.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123494 PEPMASS=377.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208363 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)CCC(O)(C(C)C)C12 INCHI=InChI=1S/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3/b13-8-/t15-,16+,17+,18-,20?,21+,22+/m0/s1 INCHIAUX=WVPPLOSRTXOZAP-QSLHBQCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123494 SCANS=21058 51.195141 2928.0 53.002609 3777.0 53.03894 24266.0 55.054729 221953.0 57.070419 18558.0 59.049622 18173.0 65.039337 3555.0 67.05468 34841.0 69.033821 12346.0 69.070267 67903.0 71.049522 17327.0 71.524544 3294.0 75.759117 2839.0 79.054497 57654.0 81.06485 2990.0 81.070152 87037.0 83.0494 492348.0 83.085747 29520.0 91.054367 114255.0 93.070053 127575.0 95.048973 14112.0 95.085617 81272.0 97.064774 32790.0 103.054062 7538.0 105.069923 509535.0 106.078194 4142.0 107.077744 5921.0 107.08548 108682.0 109.06488 34826.0 109.101189 42906.0 111.080559 40887.0 116.062447 4263.0 117.069908 47906.0 118.66246 3110.0 119.049156 6879.0 119.085541 531041.0 121.065208 27910.0 121.101173 790569.0 123.080658 45337.0 123.116547 6403.0 128.062042 35477.0 129.069916 67874.0 130.077332 18651.0 131.085495 300503.0 133.065094 6538.0 133.07637 7149.0 133.101135 215960.0 135.080521 29281.0 135.116501 16175.0 137.096359 7298.0 141.069748 22649.0 142.077728 322146.0 143.085526 151509.0 144.093155 52838.0 145.065292 4705.0 145.101151 192091.0 146.072723 4975.0 146.109222 13432.0 147.08046 103127.0 147.116806 176877.0 149.096039 15104.0 149.13237 18913.0 151.111328 25095.0 155.085449 19416.0 156.093338 54514.0 157.101166 788471.0 158.108749 24216.0 159.080383 12659.0 159.116821 291906.0 160.088333 5591.0 161.096069 164839.0 161.132355 38368.0 169.100693 28567.0 170.108917 25410.0 171.116684 95662.0 173.096161 5232.0 173.132248 111003.0 174.103867 6437.0 174.140366 7559.0 175.111664 255818.0 175.147797 56028.0 177.127045 33428.0 179.106598 3675.0 184.124756 35992.0 187.148193 6521.0 189.129318 22920.0 189.163666 271464.0 191.142685 12801.0 193.122223 6885.0 194.108963 3551.0 197.132462 4660.0 199.148041 400709.0 201.12764 6056.0 207.175339 3915.0 210.760208 5967.0 217.158569 788557.0 218.708374 3285.0 219.137604 5354.0 221.153671 6945.0 231.172516 3725.0 235.169281 82886.0 259.169891 31240.0 277.179321 54331.0 317.209625 4552.0 359.220337 5068.0 377.231842 134382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123495 PEPMASS=417.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208363 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)CCC(O)(C(C)C)C12 INCHI=InChI=1S/C22H34O6/c1-8-13(4)19(24)27-15-11-21(7)18(28-21)17(26-14(5)23)20(6)9-10-22(25,12(2)3)16(15)20/h8,12,15-18,25H,9-11H2,1-7H3/b13-8-/t15-,16+,17+,18-,20?,21+,22+/m0/s1 INCHIAUX=WVPPLOSRTXOZAP-QSLHBQCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123495 SCANS=21059 55.054741 12108.0 63.650188 2633.0 67.054649 3387.0 69.070374 5536.0 70.140587 2470.0 81.070129 5657.0 82.542183 2418.0 83.010582 3202.0 83.049026 4147.0 91.05442 4501.0 93.070061 13111.0 95.049393 4019.0 95.085693 6145.0 105.07 18458.0 107.085457 12927.0 109.100693 2939.0 111.987679 2624.0 119.08548 17968.0 121.101189 4763.0 123.041603 6409.0 123.117249 2797.0 131.085281 10548.0 133.101044 10815.0 137.071655 2942.0 145.10141 3967.0 147.116638 2876.0 149.132523 4541.0 157.101395 4248.0 157.965805 2930.0 159.116592 3845.0 161.094543 3306.0 171.250961 3133.0 257.152344 11940.0 317.171814 255001.0 358.19986 3588.0 410.123077 2811.0 417.224243 2105190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123496 PEPMASS=383.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3Cl)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=DZFVHZPGHVKAMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123496 SCANS=21060 59.16687 3782.0 63.02314 26204.0 65.038979 5309.0 66.046783 16480.0 66.743721 3698.0 72.984261 7689.0 78.24395 3686.0 79.662743 3936.0 89.038658 408146.0 90.046417 57996.0 95.381737 3827.0 98.999573 154422.0 109.203453 3484.0 124.652473 14439.0 125.015198 12133250.0 125.379738 8052.0 130.065201 4535.0 166.041611 101518.0 189.033203 3828.0 212.081726 19150.0 228.055222 3869.0 256.041138 6817.0 257.048584 618401.0 258.05661 76063.0 271.064453 17159.0 347.091705 12765.0 383.072052 4149206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123497 PEPMASS=405.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3Cl)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=DZFVHZPGHVKAMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123497 SCANS=21061 68.542557 2401.0 68.587128 2505.0 79.914833 2668.0 82.395668 2736.0 104.73407 2691.0 127.012383 4807.0 136.855347 3227.0 138.656158 2642.0 155.945557 3028.0 211.565582 4105.0 279.030701 75946.0 280.038177 84021.0 314.114319 3701.0 347.095032 5926.0 364.025696 4368.0 369.076874 3412.0 405.054169 1288946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123498 PEPMASS=381.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-[(2-chlorophenyl)methylthio]-9-(4-methylphenyl)hydropurin-6-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCc3ccccc3Cl)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C19H15ClN4OS/c1-12-6-8-14(9-7-12)24-17-16(18(25)22-11-21-17)23-19(24)26-10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3,(H,21,22,25) INCHIAUX=DZFVHZPGHVKAMM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123498 SCANS=21062 57.971909 4646.0 57.975201 137579.0 58.522591 2327.0 59.101292 2292.0 65.014076 15951.0 65.998016 6151.0 68.995277 10406.0 82.404747 3547.0 92.025269 4456.0 92.995827 2603.0 116.994293 2652.0 118.664322 3190.0 118.993233 3096.0 125.930511 2587.0 127.812187 3071.0 136.218353 3523.0 155.061676 118390.0 156.056778 38703.0 176.476044 2563.0 180.989777 5027.0 183.19313 2903.0 197.059509 82690.0 198.06694 19016.0 208.792725 10787.0 216.990112 4121.0 223.062103 10257.0 225.054672 4553.0 225.078506 95834.0 228.023911 52238.0 228.98909 10816.0 244.982849 3187.0 255.034882 336018.0 256.042755 632490.0 266.986755 22107.0 294.981628 4709.0 314.987305 2957.0 340.985443 6245.0 360.97644 5927.0 380.976013 56473.0 381.057739 56646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123499 PEPMASS=454.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO5/c1-16-23(25(29)32-14-13-30-2)19-15-21(28)17-7-3-4-8-18(17)24(19)27(16)11-12-31-22-10-6-5-9-20(22)26/h3-10,15,28H,11-14H2,1-2H3 INCHIAUX=DVZGCNPIYQTPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123499 SCANS=21063 53.096661 3238.0 59.04958 5304.0 65.038857 5585.0 70.182373 3253.0 89.121658 3365.0 91.054237 103606.0 102.046021 2986.0 109.064987 5157.0 119.049438 23391.0 119.058296 2714.0 120.05687 45874.0 127.03093 39975.0 136.205414 3951.0 137.014847 3651.0 148.77507 2997.0 151.605118 3057.0 155.011169 3226.0 155.025635 88047.0 167.072708 35111.0 168.080154 3779.0 180.081116 11376.0 194.059662 6501.0 194.096649 25549.0 195.067337 71147.0 195.104126 19739.0 196.075546 52105.0 198.050964 3369.0 204.08049 4334.0 206.094894 6292.0 207.067596 38974.0 208.075439 165234.0 209.08075 6227.0 210.089447 3878.0 212.075226 3466.0 220.074417 3182.0 221.082687 4833.0 222.055176 48096.0 222.091064 178008.0 223.062485 744209.0 223.098129 94546.0 224.070206 128047.0 234.091797 4009.0 235.060623 4337.0 236.070282 142576.0 250.0858 1330482.0 251.093781 18115.0 329.601776 2996.0 378.088257 1730943.0 380.087646 6650.0 454.134888 25580.0 478.60318 3072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123500 PEPMASS=476.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO5/c1-16-23(25(29)32-14-13-30-2)19-15-21(28)17-7-3-4-8-18(17)24(19)27(16)11-12-31-22-10-6-5-9-20(22)26/h3-10,15,28H,11-14H2,1-2H3 INCHIAUX=DVZGCNPIYQTPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123500 SCANS=21064 52.45153 2205.0 55.602711 2410.0 72.645027 2432.0 75.829376 2490.0 118.659714 2543.0 179.069916 5450.0 233.920013 2974.0 476.122742 1023064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123501 PEPMASS=452.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO5/c1-16-23(25(29)32-14-13-30-2)19-15-21(28)17-7-3-4-8-18(17)24(19)27(16)11-12-31-22-10-6-5-9-20(22)26/h3-10,15,28H,11-14H2,1-2H3 INCHIAUX=DVZGCNPIYQTPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123501 SCANS=21065 62.8368 2627.0 75.182213 2655.0 107.585068 2458.0 126.995567 237025.0 136.237045 2632.0 145.340546 2499.0 166.066544 3957.0 172.039764 6434.0 184.039993 3563.0 192.045761 4957.0 194.061096 199196.0 195.068893 81521.0 196.076172 4526.0 198.055832 3534.0 210.056427 10869.0 212.072449 22359.0 221.047958 12561.0 221.084427 6519.0 222.056213 37934.0 223.064224 24759.0 238.051056 83470.0 239.058899 39348.0 266.082245 37672.0 268.151398 3055.0 282.076691 3490.0 296.093292 4811.0 297.100647 523570.0 324.124115 33422.0 432.602509 2359.0 452.127533 239418.0 586.743591 2759.0 676.696045 3222.0 879.819763 3022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123502 PEPMASS=498.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(2-chlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClNO5/c1-16-23(25(29)32-14-13-30-2)19-15-21(28)17-7-3-4-8-18(17)24(19)27(16)11-12-31-22-10-6-5-9-20(22)26/h3-10,15,28H,11-14H2,1-2H3 INCHIAUX=DVZGCNPIYQTPIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123502 SCANS=21066 86.829323 2597.0 92.392792 3326.0 95.01368 4071.0 126.995583 13053.0 137.353653 2711.0 184.204086 2577.0 194.061234 4256.0 195.068619 3389.0 254.282883 2570.0 260.847443 2744.0 297.101562 24623.0 303.24173 16588.0 410.568054 2612.0 452.128113 23952.0 460.062164 13393.0 462.061035 15322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123503 PEPMASS=493.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylthioe thyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCSc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3S/c1-18-23(17-26(31)29-14-15-34-22-6-4-3-5-7-22)24-16-21(33-2)12-13-25(24)30(18)27(32)19-8-10-20(28)11-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=FCRUDPDBXUYKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123503 SCANS=21067 50.015671 21573.0 50.276779 2766.0 51.023418 86883.0 53.002869 4642.0 53.385792 3693.0 55.018299 5232.0 58.995461 57639.0 65.039017 16715.0 75.023216 36631.0 79.018173 31615.0 82.412933 3718.0 86.999741 211464.0 90.718491 3464.0 90.97683 31686.0 91.054337 28546.0 92.395493 3455.0 93.033783 3962.0 98.036453 5077.0 103.054192 37460.0 104.061974 26868.0 109.010597 702473.0 110.999878 19724.0 111.043991 4429.0 114.994347 26183.0 116.804626 3390.0 126.113121 3534.0 128.026855 2944.0 129.010025 64747.0 135.026184 409620.0 137.041885 1277867.0 138.994446 3506980.0 139.004715 129732.0 150.036957 20538.0 154.068161 31783.0 157.004715 4615.0 157.999008 3952.0 159.066299 3236.0 174.091125 129432.0 174.107117 6164.0 208.333679 17646.0 220.935303 6049.0 227.11824 4664.0 234.090973 5230.0 235.097626 5844.0 262.086823 11336.0 270.068054 31999.0 282.031616 7479.0 288.921539 17072.0 292.052765 4818.0 296.046967 16841.0 297.05249 5848.0 303.224091 4424.0 312.077698 682817.0 337.072937 3784.0 340.072113 15037.0 383.11441 102301.0 455.148682 3942.0 475.052826 3293.0 475.124268 66844.0 493.134552 147625.0 493.215424 10883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123504 PEPMASS=515.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylthioe thyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCSc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3S/c1-18-23(17-26(31)29-14-15-34-22-6-4-3-5-7-22)24-16-21(33-2)12-13-25(24)30(18)27(32)19-8-10-20(28)11-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=FCRUDPDBXUYKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123504 SCANS=21068 54.955582 2605.0 82.416641 3673.0 92.39872 2877.0 102.518593 3082.0 108.192543 2675.0 113.265587 2656.0 129.703629 3366.0 235.232574 3082.0 515.115784 2215257.0 526.80011 2723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123505 PEPMASS=537.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylthioe thyl)acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCSc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3S/c1-18-23(17-26(31)29-14-15-34-22-6-4-3-5-7-22)24-16-21(33-2)12-13-25(24)30(18)27(32)19-8-10-20(28)11-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=FCRUDPDBXUYKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123505 SCANS=21069 63.323101 2408.0 82.432083 2991.0 82.544563 2744.0 86.353897 2527.0 102.191742 2866.0 109.011726 117761.0 154.990662 14795.0 251.766083 2804.0 353.131836 17999.0 529.291565 3180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123506 PEPMASS=527.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-phenylthioe thyl)acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NCCSc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C27H25ClN2O3S/c1-18-23(17-26(31)29-14-15-34-22-6-4-3-5-7-22)24-16-21(33-2)12-13-25(24)30(18)27(32)19-8-10-20(28)11-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,31) INCHIAUX=FCRUDPDBXUYKNG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123506 SCANS=21070 50.182671 2497.0 59.853531 2380.0 82.427742 2986.0 82.661797 2255.0 83.358276 2913.0 86.813438 2438.0 107.458893 2466.0 107.99543 2376.0 110.368118 2403.0 141.923752 3290.0 163.401047 2674.0 215.766846 2647.0 238.592743 2844.0 240.449265 2558.0 526.980713 4540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123507 PEPMASS=255.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PURPURIN CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 INCHI=InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H INCHIAUX=BBNQQADTFFCFGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123507 SCANS=21071 54.340832 2357.0 78.635857 2487.0 92.381561 2715.0 96.174271 2293.0 107.578751 2198.0 115.771927 2557.0 129.034866 2957.0 143.050354 17271.0 147.045654 24436.0 157.030014 10287.0 158.036942 2940.0 158.951294 39018.0 159.045547 8994.0 171.045395 67017.0 173.061905 2848.0 175.040329 11561.0 183.04541 58203.0 185.023865 2939.0 199.040268 10939.0 216.921677 17796.0 218.918045 12464.0 226.027359 14541.0 227.035324 554202.0 254.907272 18467.0 254.943451 21814.0 255.030289 1013130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123508 PEPMASS=257.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=PURPURIN CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 INCHI=InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H INCHIAUX=BBNQQADTFFCFGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123508 SCANS=21072 50.897259 2523.0 55.718689 2370.0 63.193031 2549.0 68.997467 217886.0 79.093033 2879.0 84.959846 3591.0 92.355087 3114.0 92.36264 2794.0 103.054153 34945.0 104.257477 2444.0 105.033363 38564.0 107.228127 2576.0 115.054382 11783.0 117.069809 14212.0 127.054558 2445.0 129.069672 3008.0 131.049103 122539.0 133.064911 3689.0 143.049072 5406.0 145.064529 44008.0 155.04895 50991.0 155.060944 4384.0 157.027908 19360.0 157.06398 4349.0 159.04393 233218.0 160.051712 5105.0 161.059616 90129.0 173.059464 34421.0 183.044006 69354.0 187.038788 705862.0 197.007767 3943.0 201.054489 20809.0 211.038773 52968.0 215.033676 47199.0 222.527161 2750.0 229.049316 688101.0 239.033157 12424.0 245.601517 2737.0 257.044067 2147651.0 279.849884 2655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123509 PEPMASS=420.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-5-[(4-piperidylphenyl)methylene]-1,3-dihy dropyrimidine-2,4,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2ccc(N3CCCCC3)cc2)C(=O)N1c1ccc2c(c1)OCO2 INCHI=InChI=1S/C23H21N3O5/c27-21-18(12-15-4-6-16(7-5-15)25-10-2-1-3-11-25)22(28)26(23(29)24-21)17-8-9-19-20(13-17)31-14-30-19/h4-9,12-13H,1-3,10-11,14H2,(H,24,27,29)/b18-12+ INCHIAUX=OEQTWVMRQCTMBL-LDADJPATSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123509 SCANS=21073 51.470161 2852.0 53.002701 7143.0 65.03894 3942.0 67.05452 6815.0 69.070213 83164.0 71.74527 2814.0 73.680397 3076.0 82.39521 2471.0 89.583122 2794.0 92.374939 4114.0 103.05442 6004.0 104.515038 3275.0 106.028313 6496.0 106.064941 13915.0 108.043991 3935.0 111.043739 3996.0 117.056923 6155.0 118.06424 10792.0 120.044243 5500.0 121.028236 7509.0 121.075607 3922.0 122.459122 4095.0 128.049408 4728.0 130.065094 72796.0 132.080978 4508.0 133.076263 15455.0 134.023544 71681.0 134.059616 4660.0 135.091095 3736.0 136.039032 55909.0 137.046875 5706.0 142.06543 4110.0 143.060394 12026.0 143.072784 12082.0 144.044373 3287.0 144.068008 26265.0 144.080765 10804.0 145.051773 4843.0 146.05986 42293.0 147.055145 52438.0 148.038681 4058.0 155.059891 6989.0 156.044098 4622.0 157.075485 25646.0 158.05986 130605.0 159.055099 66663.0 160.041779 4980.0 160.075516 45657.0 162.018372 408031.0 163.026184 149006.0 164.033875 53155.0 169.075836 32602.0 170.059952 5075.0 170.083771 21068.0 171.054413 57667.0 171.067764 8820.0 172.038666 26440.0 172.075256 17276.0 172.111359 5785.0 173.071289 23168.0 183.055206 69658.0 186.127579 26148.0 188.035034 4537.0 188.057983 15181.0 189.065659 35602.0 189.13858 19901.0 190.013138 4056.0 190.04982 15855.0 197.071609 6918.0 199.049423 4797.0 201.065704 175317.0 202.050781 26031.0 203.079834 9579.0 206.045563 3967.0 211.122894 20063.0 212.107483 6426.0 214.073685 22771.0 214.122131 96991.0 215.045029 39617.0 215.081161 15468.0 215.116928 50123.0 216.064331 4090.0 218.043808 22854.0 225.101547 17176.0 227.020081 3760.0 227.04451 77726.0 239.116974 50622.0 240.101959 6328.0 241.059769 25402.0 241.097641 3371.0 247.088089 6215.0 249.102722 6226.0 251.082092 3931.0 253.096069 5195.0 257.128113 28023.0 258.112488 15353.0 263.081726 7536.0 265.07074 4768.0 275.081451 20396.0 277.096893 15933.0 279.075958 6525.0 283.107849 47348.0 291.074249 22390.0 292.058228 5576.0 293.091888 42408.0 303.076111 7404.0 307.069 4828.0 309.085602 49866.0 309.15744 7263.0 319.142334 4703.0 321.08606 67481.0 333.1586 5730.0 335.10202 6589.0 347.138336 3754.0 352.091614 14107.0 352.431091 3569.0 359.137085 4283.0 364.092041 455815.0 377.148621 48514.0 378.10788 13814.0 420.15448 2406689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123510 PEPMASS=377.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(2,3-dihydroxypropylthio)-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihydro purine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCC(O)CO)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C17H20N4O4S/c1-10-4-3-5-11(6-10)7-21-13-14(20(2)16(25)19-15(13)24)18-17(21)26-9-12(23)8-22/h3-6,12,22-23H,7-9H2,1-2H3,(H,19,24,25) INCHIAUX=MECHKYLMRXSALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123510 SCANS=21074 51.023281 9580.0 53.03907 46453.0 53.18692 2504.0 59.032539 2816.0 61.801559 2507.0 64.74437 2792.0 65.039093 2871.0 71.009033 2537.0 77.038834 11441.0 79.054527 223040.0 95.049248 14782.0 103.054153 119942.0 103.062042 4253.0 104.824791 3049.0 105.06987 4587055.0 133.893723 3352.0 199.02803 6818.0 218.563644 2818.0 242.429474 2860.0 283.177765 2617.0 301.074829 33500.0 303.087952 4362.0 359.459869 2860.0 377.127075 671290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123511 PEPMASS=375.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(2,3-dihydroxypropylthio)-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihydro purine-2,6-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCC(O)CO)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C17H20N4O4S/c1-10-4-3-5-11(6-10)7-21-13-14(20(2)16(25)19-15(13)24)18-17(21)26-9-12(23)8-22/h3-6,12,22-23H,7-9H2,1-2H3,(H,19,24,25) INCHIAUX=MECHKYLMRXSALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123511 SCANS=21075 50.606812 2252.0 54.36496 2302.0 57.975231 193016.0 70.9646 2229.0 76.888977 2621.0 81.182617 2643.0 88.148132 2494.0 92.388351 2481.0 102.956802 3140.0 103.707207 2577.0 122.000153 3744.0 123.007217 21413.0 166.008499 10339.0 180.028992 55662.0 182.003235 10225.0 194.997894 29872.0 196.005905 38739.0 209.014069 327667.0 285.068848 2465.0 285.099487 119552.0 299.060699 43501.0 300.068512 103987.0 301.078125 23214.0 375.113525 237723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123512 PEPMASS=421.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(2,3-dihydroxypropylthio)-3-methyl-7-[(3-methylphenyl)methyl]-1,3,7-trihydro purine-2,6-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(Cn2c(SCC(O)CO)nc3c2c(O)nc(=O)n3C)c1 INCHI=InChI=1S/C17H20N4O4S/c1-10-4-3-5-11(6-10)7-21-13-14(20(2)16(25)19-15(13)24)18-17(21)26-9-12(23)8-22/h3-6,12,22-23H,7-9H2,1-2H3,(H,19,24,25) INCHIAUX=MECHKYLMRXSALE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123512 SCANS=21076 52.719849 2314.0 55.015339 2475.0 57.975208 35807.0 59.556561 2559.0 66.749367 2221.0 89.837341 2175.0 91.692253 2138.0 98.861526 2587.0 104.297699 2486.0 120.962509 3253.0 123.007271 4207.0 135.714386 2174.0 148.95697 9129.0 156.803528 2513.0 180.029785 18624.0 194.998413 11955.0 196.005875 17766.0 209.014236 117634.0 284.933624 3730.0 285.098297 21961.0 299.061096 15257.0 300.069397 22981.0 301.074646 3121.0 372.776947 2811.0 375.113678 159413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123513 PEPMASS=426.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(3,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(9-3-4-11(20)12(21)5-9)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FFIYJDUOKQDRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123513 SCANS=21077 51.664261 4053.0 55.018311 137627.0 57.033932 63490.0 67.018204 202336.0 68.013283 7099.0 68.025909 34009.0 68.997353 73654.0 69.033737 23858.0 71.012878 24755.0 73.028503 8429.0 74.239449 4358.0 83.012939 231170.0 84.020416 7138.0 84.959793 5982.0 84.9841 6970.0 85.028542 140500.0 86.02346 17205.0 86.422112 4393.0 95.012802 84964.0 97.028313 36875.0 99.007607 5482.0 101.023209 232604.0 102.046066 19868.0 104.281242 5728.0 111.007248 19378.0 113.023216 79583.0 115.054008 7888.0 122.030563 4219.0 122.99913 18729.0 124.015381 67975.0 125.014038 9367.0 125.02298 34074.0 128.061325 9930.0 129.033051 4727.0 129.069626 4832.0 136.007507 8958.0 137.014984 10567.0 137.039001 6879.0 139.035324 114954.0 140.049118 17623.0 141.069778 5234.0 143.034073 32663.0 144.056656 6548.0 145.064529 5668.0 147.060165 6917.0 148.038681 5245.0 149.01503 17168.0 150.994461 113600.0 152.001984 25009.0 153.009232 4582.0 154.064743 5817.0 155.048798 57385.0 157.02774 6396.0 158.976059 1201160.0 159.041809 45282.0 161.015549 5357.0 162.022873 532450.0 163.030365 48614.0 165.009781 18926.0 166.01799 6471.0 167.031616 37229.0 167.564301 4962.0 170.975952 109183.0 171.044205 5812.0 171.060562 5240.0 172.955185 275063.0 172.99086 38637.0 173.015823 6685.0 174.009369 14310.0 174.971085 17647.0 175.018021 38050.0 175.055359 9698.0 176.002243 19739.0 176.037354 20303.0 177.050461 48436.0 178.0177 22314.0 178.042999 20264.0 178.063599 5879.0 179.025742 27732.0 181.005386 9790.0 182.976089 141573.0 183.043381 50305.0 183.982452 5017.0 184.051575 91189.0 184.991425 21902.0 185.059189 6031.0 185.963623 21264.0 186.02272 19424.0 186.970886 516333.0 189.006668 57889.0 190.017731 218520.0 190.037613 7170.0 191.025909 75178.0 192.030838 9973.0 195.025665 23085.0 195.969986 7416.0 196.95575 30178.0 196.991562 508586.0 197.057831 35814.0 197.965561 6722.0 197.987 45839.0 198.970932 608181.0 199.980103 5031.0 200.00238 9244.0 200.024719 6182.0 200.987091 26521.0 201.009277 8878.0 201.03418 22753.0 201.053299 6232.0 202.018356 56893.0 202.038544 6885.0 202.988174 5577.0 203.029343 5144.0 203.050293 20503.0 203.999298 4868.0 205.00528 28094.0 205.046051 57190.0 206.061005 6933.0 206.975815 20388.0 207.021133 25263.0 207.970581 31972.0 208.992157 74371.0 209.98642 23742.0 210.97052 97299.0 211.018219 6635.0 212.372299 6177.0 212.986465 29480.0 213.034271 6711.0 213.054352 16654.0 213.981979 38207.0 214.965836 116607.0 217.004761 93331.0 217.026474 6374.0 218.012604 1815053.0 219.021027 57705.0 220.02388 35696.0 220.995255 7947.0 221.986557 5456.0 222.05426 25102.0 222.970276 49521.0 223.966766 27270.0 224.951096 81090.0 224.986465 980536.0 225.051697 64791.0 226.965546 27948.0 227.997253 24261.0 229.029266 23248.0 229.051102 10295.0 230.057053 276707.0 231.021606 5544.0 231.044632 8942.0 232.02803 5691.0 233.040848 51135.0 233.985992 5550.0 234.010147 5137.0 234.971725 82752.0 235.015518 24941.0 235.038177 7323.0 235.981598 32715.0 236.0224 47944.0 236.950027 7824.0 236.988617 34459.0 237.981186 36960.0 238.033554 62101.0 238.965866 23299.0 239.003265 5248.0 239.997238 6432.0 240.020996 7786.0 240.981598 35044.0 241.027771 8604.0 242.960373 96968.0 242.997528 23982.0 243.023087 7081.0 246.007217 29454.0 246.970718 5891.0 247.015152 78018.0 248.001633 7261.0 248.986725 28119.0 249.982437 25762.0 250.048492 5916.0 250.966034 9877.0 251.051758 42488.0 251.973907 96435.0 251.99855 11619.0 252.981232 761627.0 253.045029 71552.0 253.989227 289708.0 254.055161 5452.0 254.997528 21040.0 256.016357 27912.0 257.0242 18098.0 259.039734 59573.0 260.021759 39907.0 260.048218 94807.0 262.003113 87467.0 262.964752 72211.0 263.010101 107530.0 263.964081 26261.0 264.018219 512263.0 264.980408 34423.0 265.025452 163714.0 265.977417 10602.0 266.023499 20452.0 266.964722 9553.0 266.997559 54157.0 268.06073 83017.0 268.976532 26460.0 269.984283 49062.0 270.99115 279711.0 273.981598 28985.0 277.051025 6314.0 277.979218 9826.0 278.056915 6938.0 279.992493 26165.0 280.050446 6528.0 280.975922 235178.0 281.041443 8060.0 281.9841 162425.0 282.956024 16536.0 282.991699 54775.0 284.011536 23630.0 284.971436 18872.0 285.01709 15958.0 286.002014 27881.0 288.017426 72957.0 288.047455 6661.0 289.941986 8319.0 289.979095 28123.0 290.984711 9187.0 291.960907 5007.0 291.99118 32988.0 292.9758 25953.0 294.008484 25626.0 294.991638 264491.0 295.056976 29801.0 296.055817 47148.0 296.971588 9963.0 297.042297 7638.0 297.967285 38779.0 298.000702 4741.0 298.986603 1978070.0 299.051575 131233.0 299.994293 979846.0 300.058838 17355.0 302.02124 61413.0 305.971466 17770.0 307.985413 33330.0 308.970917 9831.0 309.977509 6833.0 310.986877 80236.0 318.978394 54127.0 319.98645 236482.0 320.05191 8286.0 320.970581 7704.0 322.00531 54238.0 322.986389 96332.0 330.015381 139559.0 331.023041 6289.0 335.981415 258179.0 336.047302 77731.0 336.989685 79566.0 337.056427 7175.0 337.996643 61336.0 338.981201 459769.0 340.012817 511487.0 340.078308 65553.0 346.974121 47117.0 347.980774 53162.0 348.966553 22223.0 363.976746 10164.0 364.985321 83301.0 365.05011 27560.0 365.992401 3012824.0 366.05603 397680.0 366.975372 68506.0 381.028748 119903.0 382.995605 209143.0 383.060486 118352.0 384.003082 1424844.0 384.065765 146832.0 384.987396 7959.0 426.050537 3118934.0 426.114746 497176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123514 PEPMASS=424.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(3,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(9-3-4-11(20)12(21)5-9)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FFIYJDUOKQDRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123514 SCANS=21078 55.01823 3165.0 58.815948 2771.0 65.998093 2088318.0 71.013512 4058.0 73.860779 2888.0 82.415916 3414.0 83.013603 15109.0 84.008888 13651.0 85.029228 12157.0 92.397339 3636.0 93.685982 2881.0 95.01384 4408.0 99.008873 14698.0 118.6707 3037.0 126.056084 1399292.0 141.019333 131939.0 161.722687 3025.0 168.298416 2587.0 184.957413 3344.0 200.824829 2692.0 209.988937 13440.0 234.973373 2824.0 235.967682 25695.0 250.250946 2892.0 263.962463 6354.0 265.979553 3531.0 280.966003 5109.0 291.994263 3703.0 296.025543 23818.0 296.973114 11562.0 319.989838 5831.0 324.019775 3869.0 335.982239 4537.0 363.978729 21914.0 392.443207 3099.0 396.846375 3255.0 406.024689 3396.0 424.03537 23253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123515 PEPMASS=470.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(3,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(9-3-4-11(20)12(21)5-9)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FFIYJDUOKQDRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123515 SCANS=21079 61.98806 13581.0 65.998093 144315.0 73.969971 2429.0 79.845932 2724.0 82.414818 2546.0 87.006142 2363.0 89.445778 2516.0 104.306084 2654.0 125.071091 2716.0 126.055847 112310.0 129.975067 8725.0 141.01947 13017.0 164.473877 2699.0 182.633026 2696.0 197.964539 3112.0 208.646011 7811.0 382.360321 3079.0 424.035156 3495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123516 PEPMASS=448.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(3,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(9-3-4-11(20)12(21)5-9)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=FFIYJDUOKQDRJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123516 SCANS=21080 50.58559 2351.0 74.84008 2369.0 82.394958 2534.0 83.877312 2311.0 86.48967 2156.0 90.332397 2485.0 92.376083 2538.0 100.459991 2282.0 104.280907 2912.0 137.528351 2406.0 156.463348 2532.0 295.878021 2794.0 323.491821 2669.0 369.005768 2341.0 387.972229 5199.0 444.829651 2774.0 448.030945 13515.0 448.096252 3750.0 451.618988 2534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123517 PEPMASS=424.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c1 INCHI=InChI=1S/C20H17N5O2S2/c1-28-15-9-5-6-13(10-15)23-16(26)11-29-20-24-17-18(21-12-22-19(17)27)25(20)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=ODAKZGUDEWEQQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123517 SCANS=21081 66.735703 2786.0 73.94487 3076.0 99.804779 3683.0 104.04892 3197.0 104.855553 3218.0 116.049629 12581.0 126.623093 3028.0 131.060791 12402.0 133.052353 16243.0 134.060013 3786.0 143.060654 15670.0 144.043381 10101.0 145.052048 16352.0 148.021439 151992.0 150.037567 22636.0 155.060226 6214.0 158.071182 23628.0 160.021301 4889.0 161.016998 17680.0 163.045135 6744.0 170.071228 20591.0 171.055008 4823.0 171.079712 6317.0 175.032471 139670.0 176.016403 131744.0 176.032974 6078.0 178.032089 4653.0 179.027084 60434.0 188.027893 34667.0 195.066681 4690.0 197.057953 6433.0 198.066071 527705.0 199.073792 69132.0 202.043182 102858.0 203.027206 18693.0 214.045059 3027.0 216.022446 286493.0 223.061356 15852.0 224.069077 49165.0 225.07753 5348.0 230.038071 1870250.0 239.03801 16214.0 243.033264 129734.0 248.048279 73873.0 256.039886 4802.0 257.048767 1130687.0 285.04364 2391658.0 424.090607 23657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123518 PEPMASS=422.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c1 INCHI=InChI=1S/C20H17N5O2S2/c1-28-15-9-5-6-13(10-15)23-16(26)11-29-20-24-17-18(21-12-22-19(17)27)25(20)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=ODAKZGUDEWEQQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123518 SCANS=21082 57.97533 13879.0 63.244068 2381.0 65.014183 28298.0 65.997963 16994.0 66.738487 2308.0 66.742653 2404.0 67.115097 2287.0 73.950783 2714.0 78.918793 3196.0 80.033119 2534.0 92.025414 16003.0 118.597717 2429.0 129.986252 3328.0 141.0457 180799.0 157.968704 4088.0 162.002258 15528.0 168.056427 5627.0 173.018051 5229.0 178.489594 2723.0 183.044327 10925.0 194.9823 13624.0 200.030106 2606.0 210.005493 41733.0 211.062256 144381.0 214.007675 4163.0 227.057236 3539.0 230.2612 3002.0 241.018906 49482.0 242.026443 53735.0 243.034271 57918.0 257.051178 16159.0 283.030182 10215.0 332.061401 3757.0 333.069153 11726.0 348.091461 10423.0 359.599884 2459.0 422.074707 90730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123519 PEPMASS=446.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c1 INCHI=InChI=1S/C20H17N5O2S2/c1-28-15-9-5-6-13(10-15)23-16(26)11-29-20-24-17-18(21-12-22-19(17)27)25(20)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=ODAKZGUDEWEQQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123519 SCANS=21083 55.548012 2589.0 76.298424 2760.0 104.273781 3004.0 108.550636 2697.0 124.958183 3502.0 208.547073 11024.0 228.016556 2862.0 235.061005 5728.0 241.96138 3179.0 265.015015 68058.0 266.022644 25495.0 275.052795 3764.0 307.026489 17485.0 376.030853 3077.0 431.046783 6191.0 446.070862 3510961.0 456.605103 2761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123520 PEPMASS=845.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c1 INCHI=InChI=1S/C20H17N5O2S2/c1-28-15-9-5-6-13(10-15)23-16(26)11-29-20-24-17-18(21-12-22-19(17)27)25(20)14-7-3-2-4-8-14/h2-10,12H,11H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=ODAKZGUDEWEQQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123520 SCANS=21084 65.013901 3349.0 101.494171 3345.0 104.285927 5395.0 128.422333 3552.0 131.246719 3669.0 141.045792 49729.0 194.981995 6657.0 211.062378 33261.0 241.019211 5150.0 242.027359 16792.0 243.034439 14905.0 250.187851 3301.0 293.601257 4312.0 380.309357 4138.0 422.075684 89320.0 431.46698 3307.0 453.524414 3523.0 467.53363 3523.0 717.703552 3674.0 767.416016 3948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123521 PEPMASS=254.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(???methyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(O)=NN)cc1OC INCHI=InChI=1S/C11H15N3O4/c1-17-8-4-3-7(5-9(8)18-2)11(16)13-6-10(15)14-12/h3-5H,6,12H2,1-2H3,(H,13,16)(H,14,15) INCHIAUX=LKQWCGBEIQYYQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123521 SCANS=21085 51.023609 4671.0 53.039051 62246.0 53.785961 2990.0 55.01823 5095.0 65.038879 20801.0 66.046799 37136.0 67.054367 3915.0 68.02623 3150.0 68.997543 24883.0 69.03373 15782.0 75.044113 4765.0 77.038788 11167.0 78.046097 2685.0 79.018227 10356.0 79.054466 177146.0 81.033737 10705.0 81.070099 31555.0 82.041443 6408.0 82.490173 2646.0 83.049156 5595.0 91.053932 8849.0 91.756813 3098.0 92.025436 6416.0 94.041382 100413.0 94.163551 2831.0 95.013062 4543.0 95.049263 23338.0 97.028526 4306.0 98.036369 28208.0 103.601517 2995.0 105.033257 16084.0 105.044609 4841.0 107.012733 4549.0 107.049004 22290.0 109.028328 52183.0 109.064789 105409.0 111.007607 32754.0 121.028351 16138.0 122.026642 5964.0 122.036163 140466.0 122.046013 4612.0 124.051292 2894.0 126.031029 93404.0 129.973343 2578.0 135.043716 5415.0 137.022903 3658.0 137.059891 11933.0 141.054474 20830.0 153.054825 3327.0 154.026016 12105.0 155.07016 118032.0 165.05452 4503413.0 194.080994 4441.0 197.091705 6078.0 222.075821 611308.0 254.111984 8563.0 260.202911 2773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123522 PEPMASS=276.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(???methyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(O)=NN)cc1OC INCHI=InChI=1S/C11H15N3O4/c1-17-8-4-3-7(5-9(8)18-2)11(16)13-6-10(15)14-12/h3-5H,6,12H2,1-2H3,(H,13,16)(H,14,15) INCHIAUX=LKQWCGBEIQYYQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123522 SCANS=21086 55.71669 2354.0 56.215439 2733.0 56.53973 2432.0 58.932419 2466.0 58.9608 2249.0 63.89753 2192.0 72.937424 20353.0 90.947479 4865.0 92.370506 2501.0 93.649277 2098.0 97.262962 2372.0 104.278954 2591.0 113.949417 2790.0 133.592041 2460.0 134.483459 2083.0 136.192703 2384.0 164.064774 2570.0 165.054291 2449.0 169.783112 2181.0 179.993591 2153.0 180.887848 33941.0 197.890549 41971.0 198.898712 2708.0 208.88298 38608.0 215.901184 22190.0 216.063431 20360.0 226.893265 68258.0 229.99501 3427.0 231.898819 2766.0 252.872269 75933.0 258.083923 3216.0 275.88797 13681.0 276.095062 1083089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123523 PEPMASS=252.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(???methyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(O)=NN)cc1OC INCHI=InChI=1S/C11H15N3O4/c1-17-8-4-3-7(5-9(8)18-2)11(16)13-6-10(15)14-12/h3-5H,6,12H2,1-2H3,(H,13,16)(H,14,15) INCHIAUX=LKQWCGBEIQYYQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123523 SCANS=21087 52.654362 2104.0 53.72477 1986.0 65.438637 2008.0 71.024673 49156.0 84.980614 2405.0 97.004387 16863.0 99.925179 2679.0 103.725098 2006.0 104.282722 2757.0 108.021507 5078.0 123.008408 12456.0 123.045258 31582.0 148.041031 2908.0 152.012527 2442.0 163.027359 17226.0 167.035156 16961.0 178.051071 15607.0 180.06662 17238.0 190.014648 8270.0 205.038116 5280.0 206.034592 2944.0 221.056946 40972.0 236.080597 32115.0 250.677902 2114.0 252.098923 150854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123524 PEPMASS=298.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-(???methyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=NCC(O)=NN)cc1OC INCHI=InChI=1S/C11H15N3O4/c1-17-8-4-3-7(5-9(8)18-2)11(16)13-6-10(15)14-12/h3-5H,6,12H2,1-2H3,(H,13,16)(H,14,15) INCHIAUX=LKQWCGBEIQYYQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123524 SCANS=21088 71.024857 14746.0 87.925323 2656.0 97.004433 5377.0 103.920174 4426.0 107.387527 2426.0 111.251633 2333.0 117.32933 2429.0 123.008842 4092.0 123.044922 15612.0 136.735886 2455.0 163.027878 8300.0 165.169418 2115.0 167.035019 5026.0 178.051178 9243.0 180.066483 8545.0 205.038635 4102.0 217.039261 2211.0 221.0569 44190.0 236.079971 7552.0 252.098877 193481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123525 PEPMASS=161.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tryptamine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 INCHIAUX=APJYDQYYACXCRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123525 SCANS=21089 53.191429 44091.0 66.78833 57139.0 69.327431 50761.0 80.287689 55049.0 90.034157 47987.0 103.054581 275141.0 115.054123 127729.0 117.070107 2039514.0 118.065147 55556.0 132.080566 70650.0 136.217285 56399.0 136.228516 54720.0 143.073074 1120677.0 143.563019 53617.0 144.080765 38198196.0 145.064774 216534.0 155.060257 299656.0 161.10759 95472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123526 PEPMASS=338.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[d]1,3-dioxolan-5-ylmethylene)-3-(3-methoxypropyl)-2-thioxo-1,3-thi azolidin-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S INCHI=InChI=1S/C15H15NO4S2/c1-18-6-2-5-16-14(17)13(22-15(16)21)8-10-3-4-11-12(7-10)20-9-19-11/h3-4,7-8H,2,5-6,9H2,1H3/b13-8- INCHIAUX=BYHPDKLBLKZUTB-JYRVWZFOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123526 SCANS=21090 60.888882 2997.0 62.293129 2488.0 67.042091 5843.0 71.990608 48506.0 82.767792 2303.0 85.969803 3553.0 100.021561 39998.0 102.967407 4227.0 121.010452 3789.0 121.444191 2102.0 135.0439 4594.0 136.195908 2798.0 144.080933 16639.0 146.036407 3388.0 147.043381 2825.0 149.005585 22488.0 161.005585 3000.0 162.013199 3658.0 172.075577 23834.0 173.022995 33751.0 174.055099 9835.0 175.039093 2850.0 177.000595 16567.0 178.00824 179100.0 178.026184 6020.0 179.016342 26007.0 189.000656 13258.0 191.015991 104137.0 191.993286 2966.0 195.544525 2912.0 204.995056 17193.0 205.971558 3010.0 208.972275 3816.0 215.325394 2467.0 219.010681 30300.0 219.989075 20042.0 220.972565 57214.0 232.044174 2472.0 234.985718 3789.0 236.991058 4909.0 248.966965 31130.0 249.99881 12065.0 261.369934 2655.0 277.961517 3912.0 277.993744 75297.0 278.029785 23561.0 306.024841 597446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123527 PEPMASS=177.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cotinine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CCC1c1cccnc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123527 SCANS=21091 50.186218 3509.0 50.458858 3564.0 53.878922 3486.0 55.93475 16464.0 56.965179 16308.0 58.029129 6335.0 61.011101 8696.0 67.993248 6593.0 68.049767 25715.0 70.065407 116472.0 70.941933 9045.0 72.93718 7419.0 73.93972 3928.0 76.998482 73234.0 77.996117 23082.0 79.021446 35433.0 79.042038 3377.0 80.049652 5535837.0 86.003616 172558.0 86.505188 6190.0 87.001518 47339.0 87.006416 5239.0 88.952499 8195.0 90.483353 7755.0 90.591621 3363.0 90.948303 4065.0 91.480469 6798.0 94.065102 15490.0 95.008774 37586.0 96.006416 9121.0 96.044121 5222.0 97.994797 17640.0 98.059937 1914705.0 98.975166 19295.0 98.992188 7962.0 99.488098 107872.0 99.989487 7956.0 100.485764 96626.0 104.973579 3455.0 105.954781 4370.0 106.064934 21744.0 106.999687 167820.0 107.500793 25422.0 107.989166 5836.0 107.997498 127801.0 108.49324 277898.0 108.994537 35118.0 109.491096 237046.0 109.992813 3821.0 116.005043 370780.0 116.506363 49065.0 116.947098 4268.0 117.002808 288918.0 117.05706 5975.0 117.497719 45523.0 118.064827 176301.0 118.496582 36363.0 118.505959 3774.0 119.047836 4299.0 119.072693 15116.0 120.080673 122491.0 125.01059 16320.0 126.008476 17250.0 127.511719 5565.0 128.511627 5181.0 128.950836 8957.0 130.487671 9019.0 132.080292 6441.0 134.995941 6786.0 135.092163 5716.0 137.001404 21198.0 137.999817 40624.0 139.492859 8284.0 146.007538 12553.0 146.059845 488431.0 146.961197 6710.0 147.004868 34630.0 148.075302 9085.0 148.95575 7599.0 149.070679 85774.0 159.0914 39466.0 160.076294 5731.0 164.06929 4016.0 174.984665 4558.0 176.494232 5344.0 176.981094 86542.0 177.10199 8335562.0 194.991455 17792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123528 PEPMASS=177.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cotinine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CCC1c1cccnc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123528 SCANS=21092 53.115871 4784.0 53.617901 4363.0 54.18948 4836.0 55.918091 4860.0 55.934879 75160.0 56.965279 7504.0 58.02932 5167.0 59.398392 4701.0 60.061409 6106.0 66.502541 4467.0 68.049782 43726.0 69.352386 5080.0 70.065453 216302.0 70.958191 7088.0 71.929573 6759.0 72.937317 24976.0 73.640259 5569.0 79.041817 10562.0 80.049721 10040641.0 81.668213 5283.0 88.968651 5652.0 90.94754 9224.0 91.054512 8659.0 92.049232 6605.0 93.611237 5588.0 94.065109 26064.0 96.044273 26290.0 98.06002 3520703.0 106.065117 32663.0 107.949997 9428.0 117.057037 9774.0 118.065041 274299.0 119.071716 17304.0 120.080719 206905.0 121.31559 4223.0 125.960533 7938.0 128.950623 71174.0 132.081375 6248.0 134.059555 25889.0 135.091995 11758.0 135.944931 32507.0 136.242523 6447.0 146.059906 807848.0 146.96138 46300.0 148.062683 7274.0 148.075516 31001.0 149.011246 21177.0 149.070892 161416.0 149.106796 6900.0 153.955597 12131.0 159.091278 61230.0 160.074631 12707.0 164.070419 9778.0 174.984833 21071.0 176.492706 8521.0 176.980789 227287.0 177.102036 15045240.0 177.714493 5653.0 194.99025 40548.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123529 PEPMASS=199.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cotinine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CCC1c1cccnc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123529 SCANS=21093 56.55595 2034.0 57.935268 4069.0 61.01104 23825.0 63.006809 4079.0 72.044601 4016.0 72.937363 3078.0 74.096764 45279.0 79.021393 35142.0 81.017113 3570.0 83.085587 2887.0 84.95974 58202.0 90.94767 4540.0 91.940193 4053.0 97.00853 2123.0 100.0755 12842.0 102.914742 4034.0 102.969482 9279.0 104.273857 2089.0 107.950203 3010.0 122.940643 23198.0 152.95134 44952.0 154.965561 2867.0 157.011063 2617.0 159.006149 30221.0 162.973114 4890.0 170.962021 23117.0 175.985687 2632.0 180.983917 21795.0 185.948517 3456.0 186.956589 2054.0 198.955856 4334.0 198.994659 2297.0 199.083954 15678.0 199.180786 15364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123530 PEPMASS=199.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cotinine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CCC1c1cccnc1 INCHI=InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 INCHIAUX=UIKROCXWUNQSPJ-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123530 SCANS=21094 53.195171 2251.0 55.05455 3189.0 63.292889 2014.0 72.04464 4599.0 74.096703 63344.0 75.664253 2281.0 81.061096 2264.0 82.329193 1934.0 83.08567 4222.0 100.075623 10347.0 138.082321 2280.0 155.5522 2045.0 172.838348 2300.0 174.985153 8376.0 175.984665 13072.0 199.002243 2855.0 199.059937 2894.0 199.083847 22189.0 199.179825 15185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123531 PEPMASS=331.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-[(9-methyl-6-oxohydropurin-8-ylthio)methyl]benzaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14N4O3S/c1-19-13-12(14(21)17-8-16-13)18-15(19)23-7-10-5-9(6-20)3-4-11(10)22-2/h3-6,8H,7H2,1-2H3,(H,16,17,21) INCHIAUX=RDISCFKPWSUFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123531 SCANS=21095 53.039051 24928.0 58.59655 2678.0 61.35907 2822.0 65.03904 71642.0 67.054482 25358.0 70.635406 2657.0 77.039238 2832.0 81.03331 2546.0 82.394493 3108.0 82.412857 2591.0 84.959938 2682.0 91.05439 1579090.0 93.069992 361031.0 95.049156 17941.0 98.984032 23582.0 103.053726 3014.0 105.044983 3634.0 106.041367 20585.0 107.048683 3997.0 107.861679 2743.0 109.06485 37728.0 119.049187 546442.0 121.06485 115184.0 124.052063 21430.0 134.036194 37473.0 135.044144 3964.0 137.059692 125665.0 147.055283 73631.0 149.059723 2054614.0 152.046616 54905.0 243.660919 2902.0 331.085388 301182.0 332.272217 3753.0 344.652435 3366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123532 PEPMASS=353.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-[(9-methyl-6-oxohydropurin-8-ylthio)methyl]benzaldehyde CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14N4O3S/c1-19-13-12(14(21)17-8-16-13)18-15(19)23-7-10-5-9(6-20)3-4-11(10)22-2/h3-6,8H,7H2,1-2H3,(H,16,17,21) INCHIAUX=RDISCFKPWSUFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123532 SCANS=21096 56.753342 2229.0 66.743698 2846.0 75.12291 2513.0 80.467857 2582.0 82.399193 2641.0 91.054352 28427.0 93.069618 4759.0 119.049133 5739.0 149.059418 10588.0 204.007523 236411.0 212.632462 2379.0 353.067535 1945146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123533 PEPMASS=329.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-[(9-methyl-6-oxohydropurin-8-ylthio)methyl]benzaldehyde CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14N4O3S/c1-19-13-12(14(21)17-8-16-13)18-15(19)23-7-10-5-9(6-20)3-4-11(10)22-2/h3-6,8H,7H2,1-2H3,(H,16,17,21) INCHIAUX=RDISCFKPWSUFQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123533 SCANS=21097 57.975159 65481.0 65.997887 3565.0 79.029747 4471.0 81.528763 2773.0 92.401161 3721.0 112.369713 2443.0 122.036003 5301.0 129.975388 2954.0 134.023438 10409.0 135.030502 3347.0 136.387421 2811.0 136.65892 3046.0 136.750107 2782.0 145.821014 2920.0 147.03125 60163.0 149.04689 59616.0 151.99234 5654.0 179.003403 483355.0 180.0112 2577807.0 195.03447 23870.0 201.069504 2630.0 239.016617 5348.0 254.039276 4381.0 297.04361 6510.0 329.071686 296891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123534 PEPMASS=607.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Diosmin, Barosmin, Diosmetin-7-O-rutinoside CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24+,25-,26-,27?,28?/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-ZZARZHEHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123534 SCANS=21098 53.242031 3562.0 63.023319 9037.0 65.002838 6298.0 75.490936 3881.0 77.5504 3432.0 77.717888 3535.0 82.385963 3877.0 83.01326 16361.0 92.364838 5226.0 102.422707 3540.0 104.271027 4257.0 107.013786 34382.0 132.020081 4728.0 133.029541 8088.0 134.037949 33271.0 148.016357 6376.0 151.003403 53507.0 169.014908 6444.0 174.033707 4435.0 183.043976 5015.0 185.509827 3992.0 187.040115 5471.0 188.047012 5368.0 199.040543 6458.0 200.048325 16641.0 211.039993 29887.0 212.048309 7668.0 227.035141 44790.0 228.043671 4707.0 239.034576 8508.0 240.044525 4935.0 255.030487 87722.0 256.037872 172578.0 269.045288 6010.0 283.024841 44390.0 283.060577 6192.0 284.032684 6520656.0 297.041962 33853.0 299.056061 4091147.0 341.067932 14354.0 573.697571 4496.0 607.166992 351929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123535 PEPMASS=609.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Diosmin, Barosmin, Diosmetin-7-O-rutinoside CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24+,25-,26-,27?,28?/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-ZZARZHEHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123535 SCANS=21099 57.033958 78863.0 67.01825 4888.0 69.034073 5002.0 71.049492 391972.0 75.044113 19245.0 83.049149 16378.0 85.02861 424732.0 87.044281 7478.0 93.034431 3682.0 111.043854 7765.0 118.62262 4088.0 118.630913 4668.0 119.62323 3938.0 129.054611 81540.0 147.064697 7754.0 149.059341 19812.0 151.038589 18629.0 153.018188 66949.0 158.687271 3919.0 171.028 23589.0 175.038773 23516.0 191.720093 4575.0 193.047562 6432.0 229.049988 9450.0 255.065414 7683.0 257.044495 8021.0 258.052002 1036102.0 259.327026 4002.0 269.044098 6716.0 273.073853 5994.0 286.046844 5406446.0 299.722412 5855.0 300.064667 5448.0 301.070251 9512087.0 411.110931 7609.0 447.127563 6888.0 463.122925 2300834.0 556.35614 4846.0 558.54657 4537.0 609.184326 42591.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123536 PEPMASS=631.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Diosmin, Barosmin, Diosmetin-7-O-rutinoside CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24+,25-,26-,27?,28?/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-ZZARZHEHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123536 SCANS=21100 73.931686 3202.0 82.374939 3639.0 139.814896 3306.0 147.805252 3263.0 153.017227 3869.0 251.402161 3371.0 301.070251 6944.0 308.029388 3856.0 323.052704 64218.0 331.09964 84733.0 463.130066 4089.0 485.107697 6077.0 631.163025 5703537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123537 PEPMASS=1215.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Diosmin, Barosmin, Diosmetin-7-O-rutinoside CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10?,19?,21-,22+,23-,24+,25-,26-,27?,28?/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-ZZARZHEHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123537 SCANS=21101 99.088127 6775.0 99.886238 7497.0 104.278397 9195.0 107.013367 17474.0 134.036942 36781.0 151.003494 50372.0 157.95491 7948.0 200.047073 9470.0 211.040009 16623.0 222.461777 7689.0 227.03421 33740.0 241.913269 7315.0 255.029526 61485.0 256.037903 190368.0 267.027039 7925.0 283.024261 38423.0 284.032562 7476614.0 285.035065 12615.0 297.04071 41991.0 299.055878 2822013.0 383.62912 8510.0 436.888092 8033.0 607.167114 2697387.0 832.197693 7374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123538 PEPMASS=428.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-4-fluorophenyl)ace tamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H21ClFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-14-9-10-18(24)17(23)11-14/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=YLVXSIGALZJXNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123538 SCANS=21102 50.02866 3061.0 51.191151 2238.0 63.228649 2242.0 99.899429 2454.0 103.920441 3290.0 104.293427 2550.0 104.302177 3016.0 105.528343 2811.0 128.050583 145562.0 131.037582 6137.0 133.107727 2577.0 142.066376 11549.0 144.001968 40767.0 144.045242 31371.0 146.061447 17910.0 155.038651 3764.0 156.045486 34726.0 157.053329 51800.0 158.024963 4005.0 172.040405 35771.0 174.05629 14515.0 176.034637 4709.0 183.032898 5638.0 184.040283 150337.0 184.058929 5201.0 196.064362 5634.0 212.899902 3108.0 215.082474 5540.0 215.119293 15154.0 225.103561 5805.0 228.585556 2844.0 229.134521 12073.0 243.113724 148408.0 257.129944 39800.0 259.108124 17613.0 283.108826 46304.0 291.88324 11046.0 428.118622 421482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123539 PEPMASS=430.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-4-fluorophenyl)ace tamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H21ClFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-14-9-10-18(24)17(23)11-14/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=YLVXSIGALZJXNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123539 SCANS=21103 50.235241 2974.0 62.51865 2597.0 64.919601 2952.0 70.064949 2548.0 72.044731 121111.0 72.081207 4618.0 74.999634 2718.0 84.080643 3609.0 86.096588 109668.0 87.669724 3024.0 100.075684 385572.0 105.05677 3249.0 109.239693 2560.0 128.049149 6126.0 130.064987 90679.0 132.998352 2658.0 133.052155 47761.0 143.072403 6438.0 146.059921 11257.0 155.060257 73535.0 156.044006 18894.0 156.080765 4998.0 157.051865 24966.0 157.075562 3732.0 158.060104 93824.0 158.096085 71579.0 161.046539 5854.0 174.054794 5041.0 174.090225 3011.0 176.767563 2568.0 183.090942 13815.0 184.099319 130017.0 185.107269 15492.0 186.054459 35340.0 201.066742 3996.0 201.100815 20585.0 212.421555 3602.0 213.13765 10470.0 216.089157 84437.0 227.080811 24925.0 228.088913 3936.0 229.096558 6651.0 229.13327 19492.0 245.128082 330064.0 257.104858 8951.0 257.12796 338131.0 285.122894 915457.0 298.154785 18674.0 430.099152 3792.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123540 PEPMASS=452.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-4-fluorophenyl)ace tamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H21ClFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-14-9-10-18(24)17(23)11-14/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=YLVXSIGALZJXNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123540 SCANS=21104 50.53788 2520.0 58.14835 2401.0 65.121567 2322.0 104.292107 2931.0 157.975769 3574.0 177.359589 2723.0 189.211456 2569.0 223.836823 2569.0 247.277954 3022.0 338.173523 2924.0 367.599518 2557.0 381.04126 17681.0 408.110229 3808.0 422.188324 2803.0 452.114197 1560911.0 466.102753 2783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123541 PEPMASS=474.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-4-fluorophenyl)ace tamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H21ClFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-14-9-10-18(24)17(23)11-14/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=YLVXSIGALZJXNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123541 SCANS=21105 53.808121 2202.0 72.613823 2501.0 75.149727 2533.0 82.407784 3113.0 118.848572 2336.0 121.964928 2332.0 128.050446 4326.0 243.115128 3176.0 428.120819 18063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123542 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-5-4-6-16(11-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-9-7-14(2)8-10-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=RRPJTNQHTGZZHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123542 SCANS=21106 50.78133 2895.0 63.73312 2679.0 70.746483 2685.0 78.907509 3271.0 92.366943 3485.0 98.617737 2799.0 130.054214 3103.0 130.065048 19937.0 134.059372 3824.0 145.07637 4097.0 150.037079 5522.0 150.830109 3138.0 157.075745 6800.0 158.060028 11569.0 158.085052 4034.0 159.067719 3927.0 162.022827 6006.0 162.037064 114021.0 164.052902 16854.0 169.075653 7294.0 172.086716 32768.0 174.037598 4591.0 175.032166 18007.0 184.087753 16914.0 185.071503 4499.0 185.095245 12001.0 189.047867 101195.0 190.031998 136375.0 193.043213 51554.0 198.066711 5289.0 202.043182 26470.0 211.074814 5909.0 212.081833 448379.0 213.089935 52315.0 216.058868 76762.0 217.043594 12503.0 230.038208 231471.0 237.076111 14454.0 238.085251 49986.0 244.053741 1365779.0 253.054352 6397.0 256.041443 4431.0 257.049042 118204.0 257.079834 4326.0 262.064117 44280.0 271.064575 835141.0 281.151459 3755.0 299.059479 1896471.0 318.657684 3058.0 334.131134 3583.0 400.971252 2989.0 401.450165 3394.0 420.145355 17321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123543 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-5-4-6-16(11-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-9-7-14(2)8-10-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=RRPJTNQHTGZZHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123543 SCANS=21107 50.706959 2507.0 57.97517 98973.0 62.255489 2732.0 64.882843 2802.0 65.014053 134045.0 65.998123 76889.0 66.744888 3560.0 68.013611 12616.0 73.956467 2875.0 82.40313 3826.0 83.924004 2902.0 92.025177 69601.0 92.384468 3196.0 93.009216 6171.0 104.287399 4249.0 118.656822 2661.0 135.031204 3078.0 141.06694 37948.0 146.961212 3839.0 155.061478 795591.0 156.056732 14577.0 158.060944 90277.0 182.072205 44580.0 187.03331 27019.0 192.048874 43938.0 197.059525 62132.0 198.06662 23069.0 214.044922 12364.0 223.060944 3687.0 225.078293 713010.0 226.086014 5251.0 226.763657 3134.0 228.022995 20678.0 236.071564 13684.0 237.078247 4991.0 241.072647 14609.0 255.034683 219031.0 256.04248 280732.0 257.050323 140450.0 269.050537 26849.0 271.065704 44300.0 297.044952 46372.0 312.157227 5113.0 344.152374 48926.0 353.858276 3222.0 357.377747 2805.0 403.712067 3226.0 418.135162 389768.0 418.197693 43758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123544 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-5-4-6-16(11-15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)17-9-7-14(2)8-10-17/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=RRPJTNQHTGZZHN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123544 SCANS=21108 55.44347 3053.0 67.941406 2664.0 92.367699 3037.0 106.927673 3394.0 143.831528 2741.0 164.565536 2722.0 227.615921 2927.0 249.074081 4393.0 271.106873 4025.0 279.031006 115320.0 280.038269 24250.0 286.950134 2703.0 289.070312 6096.0 310.019135 3281.0 321.040588 14050.0 442.130402 2590028.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123545 PEPMASS=407.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-(4-chlorophenyl)(2-hydrobenzotriazol-5-yl)] carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H15ClN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27) INCHIAUX=IRIKOFVOCRZPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123545 SCANS=21109 61.025162 2801.0 61.135658 2204.0 62.051289 2595.0 62.10067 2272.0 68.997437 5605.0 69.033867 8516.0 79.054367 16107.0 105.614281 2978.0 107.012756 32359.0 113.02314 3868.0 153.054749 12980.0 163.038788 1141851.0 195.066025 4282.0 199.099182 2242.0 268.633789 2666.0 358.161499 2269.0 407.089874 183233.0 407.181915 4923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123546 PEPMASS=405.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-(4-chlorophenyl)(2-hydrobenzotriazol-5-yl)] carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H15ClN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27) INCHIAUX=IRIKOFVOCRZPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123546 SCANS=21110 59.264488 2070.0 65.157402 2257.0 66.74398 4321.0 69.034233 17006.0 71.981667 2525.0 82.398621 2828.0 95.013512 10798.0 97.029213 5536.0 103.59359 2275.0 105.021957 75731.0 107.013786 10225.0 123.00885 2680.0 131.025528 2607.0 136.21254 2523.0 151.005768 2335.0 157.964371 2625.0 200.881073 2672.0 234.31839 2608.0 243.042877 5738.0 254.987137 2779.0 268.868866 2789.0 298.166321 2903.0 361.188782 2605.0 377.042267 4659.0 404.976959 11408.0 405.076294 187379.0 426.19574 2782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123547 PEPMASS=429.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-(4-chlorophenyl)(2-hydrobenzotriazol-5-yl)] carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H15ClN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27) INCHIAUX=IRIKOFVOCRZPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123547 SCANS=21111 65.490044 2347.0 73.941406 2913.0 74.547096 2745.0 92.36396 2521.0 100.075691 23413.0 101.078873 3366.0 144.600327 2523.0 157.942947 2446.0 212.562866 2405.0 251.513306 2507.0 429.071472 67603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123548 PEPMASS=441.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-(4-chlorophenyl)(2-hydrobenzotriazol-5-yl)] carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2 INCHI=InChI=1S/C21H15ClN4O3/c22-14-2-5-16(6-3-14)26-24-17-7-4-15(12-18(17)25-26)23-21(27)13-1-8-19-20(11-13)29-10-9-28-19/h1-8,11-12H,9-10H2,(H,23,27) INCHIAUX=IRIKOFVOCRZPKL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123548 SCANS=21112 61.539452 2407.0 70.748848 2912.0 71.010773 2052.0 92.378143 3117.0 98.165367 2239.0 101.714081 2309.0 146.961014 3420.0 174.956192 4879.0 255.138275 2324.0 304.912811 4247.0 405.075745 12058.0 440.97995 10364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123549 PEPMASS=407.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(4-bromophenyl)-5-(indol-3-ylmethylene)-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2c[nH]c3ccccc23)C(=O)N1c1ccc(Br)cc1 INCHI=InChI=1S/C19H12BrN3O3/c20-12-5-7-13(8-6-12)23-18(25)15(17(24)22-19(23)26)9-11-10-21-16-4-2-1-3-14(11)16/h1-10,21H,(H,22,24,26)/b15-9+ INCHIAUX=XHDBXRGIKGMDBT-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123549 SCANS=21113 62.345779 6090.0 78.918617 326776.0 85.163208 5443.0 104.289726 6013.0 110.020828 5991.0 116.050583 2006023.0 118.66095 7111.0 135.917511 5873.0 136.219086 6612.0 140.050659 3896167.0 143.060989 8408.0 144.045319 25633.0 159.955765 6408.0 165.046066 198778.0 165.06163 11846.0 166.054337 7378.0 167.061676 8190295.0 167.47374 8997.0 168.045563 13004886.0 185.416702 7375.0 194.956726 70530.0 209.131271 15156.0 211.051315 185110.0 282.548279 7014.0 321.003479 2102785.0 364.009766 15259.0 364.912323 6970.0 405.842255 9320.0 405.894806 8182.0 406.993195 11742.0 407.99942 13860712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123550 PEPMASS=410.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-bromophenyl)-5-(indol-3-ylmethylene)-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2c[nH]c3ccccc23)C(=O)N1c1ccc(Br)cc1 INCHI=InChI=1S/C19H12BrN3O3/c20-12-5-7-13(8-6-12)23-18(25)15(17(24)22-19(23)26)9-11-10-21-16-4-2-1-3-14(11)16/h1-10,21H,(H,22,24,26)/b15-9+ INCHIAUX=XHDBXRGIKGMDBT-OQLLNIDSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123550 SCANS=21114 51.023411 6519.0 68.109543 3210.0 68.997833 3543.0 69.992828 35977.0 75.682289 3098.0 89.038673 6620.0 90.908592 3409.0 92.37281 3356.0 93.057472 4261.0 107.185127 2975.0 115.054314 229103.0 116.049301 14925.0 118.065102 95678.0 119.036537 13485.0 127.041702 3995.0 130.065399 7499.0 130.949341 14783.0 131.049438 4244.0 140.0495 350167.0 141.057297 19827.0 142.06514 188129.0 143.060501 23413.0 144.044342 22701.0 145.076065 21152.0 146.060349 35359.0 155.060242 28790.0 158.564041 3207.0 160.075607 3443.0 167.060425 357200.0 168.043991 207182.0 168.067505 26062.0 169.038391 4191.0 169.052444 22085.0 169.076385 7062.0 169.960022 18134.0 170.060059 420914.0 171.055298 306937.0 181.960114 6380.0 182.955246 18620.0 185.071655 11373.0 193.961075 6011.0 195.055298 552816.0 196.039337 490212.0 197.955109 38218.0 204.07962 4606.0 205.959885 216857.0 211.05072 16721.0 212.057053 5788.0 213.066162 65131.0 214.049866 1042730.0 217.089371 6925.0 222.949417 6605.0 223.93512 4430.0 231.092026 21608.0 232.100143 30495.0 239.04509 200625.0 242.083603 64649.0 243.067947 8404.0 243.091614 198004.0 244.099411 111744.0 245.122879 3800.0 259.086731 19114.0 260.094299 96971.0 270.078583 326906.0 271.086395 7262.0 276.088593 27997.0 287.08136 1237542.0 288.08905 140984.0 299.017609 5730.0 302.067841 4411.0 312.075287 4989.0 320.999847 3764.0 323.018341 57073.0 331.092804 31162.0 348.996704 34770.0 357.544067 4142.0 367.007172 114823.0 394.420593 3823.0 396.988556 3671.0 410.013245 2997450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123552 PEPMASS=609.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tubocurarine CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123552 SCANS=21116 56.049969 21213.0 58.065559 2704025.0 61.752769 4139.0 68.750107 3884.0 70.06488 3953.0 72.081017 19675.0 77.655479 3851.0 82.405327 4333.0 88.88623 4524.0 91.0541 20009.0 103.054527 7137.0 105.069687 36214.0 107.048912 9214.0 115.054359 6731.0 117.069344 8687.0 119.16848 4796.0 121.064362 7013.0 123.04422 5858.0 131.049316 9790.0 131.072906 17588.0 132.080475 26077.0 133.064865 8726.0 133.088577 33083.0 134.072693 5065.0 135.043518 6920.0 135.0802 16783.0 137.060074 6440.0 144.080429 57689.0 145.064621 23114.0 145.088531 21445.0 146.06044 5947.0 146.072922 20952.0 146.096161 169772.0 147.044067 4205.0 147.067459 15910.0 147.080414 16488.0 147.420349 4425.0 148.075729 68509.0 149.059998 6395.0 149.083603 8544.0 157.988373 4751.0 158.07251 17510.0 158.095901 6041.0 159.067566 16059.0 159.080612 13765.0 160.075272 103832.0 161.059662 5141.0 161.083221 112561.0 162.091003 103444.0 165.054428 7524.0 165.069138 6320.0 172.075424 57662.0 173.083328 6633.0 174.055206 20418.0 174.09111 1014491.0 175.062317 48902.0 175.098709 119371.0 176.070343 79959.0 176.106705 287993.0 177.078186 195706.0 178.087372 16060.0 179.0858 8108.0 183.079971 6723.0 188.070663 7199.0 189.078247 9301.0 189.113541 5978.0 190.086227 107826.0 191.093796 39829.0 192.101593 153811.0 195.080017 17888.0 197.094955 4576.0 204.100998 10061.0 205.064896 5125.0 207.081039 7894.0 209.059464 7276.0 209.097473 13877.0 210.066864 6464.0 210.501373 5333.0 211.07576 22872.0 218.117722 5604.0 219.080139 5552.0 221.095245 9000.0 223.075104 15624.0 224.082184 4504.0 225.091202 8545.0 229.08754 4309.0 234.109543 4265.0 235.074387 19402.0 236.081833 7004.0 236.106476 7930.0 237.091721 14776.0 238.064301 10252.0 239.069199 8619.0 240.077393 34192.0 241.08522 9782.0 243.103043 3904.0 247.073975 6834.0 248.083389 7134.0 249.089828 6400.0 251.070038 15447.0 251.09935 4442.0 252.077347 23118.0 252.102463 66430.0 253.085205 67470.0 254.092911 41917.0 255.101685 25111.0 263.066467 5419.0 263.09671 8198.0 264.073608 5737.0 264.103485 53991.0 265.084229 24421.0 265.111572 31344.0 266.117249 641158.0 267.068695 5734.0 267.1008 30391.0 268.098969 7713.0 269.115997 7991.0 276.102478 5346.0 278.118042 77841.0 279.098236 29188.0 280.098358 32304.0 280.132904 8425.0 281.107452 21062.0 282.111877 183561.0 284.127533 178787.0 293.106995 4649.0 294.111694 50547.0 295.119843 89140.0 296.127563 172252.0 297.13504 214946.0 298.143921 21127.0 308.126709 117500.0 310.142853 388918.0 313.092896 41402.0 315.109192 39430.0 326.09729 4684.0 327.107544 38316.0 329.124695 179445.0 343.133911 9320.0 354.148346 61008.0 355.128052 4704.0 357.147461 5856.0 370.144073 113889.0 371.141998 5059.0 385.172577 30691.0 386.175171 362312.0 396.137085 6017.0 397.148865 5213.0 398.149048 7461.0 399.158173 4954.0 402.171112 9713.0 411.154175 6166.0 412.153442 7782.0 426.17453 9913.0 428.143799 8688.0 430.16391 75091.0 441.160522 6573.0 442.163971 50384.0 443.174103 27405.0 444.18042 23698.0 445.149536 5336.0 454.165558 9381.0 457.154144 6436.0 458.151154 46994.0 460.176697 4571.0 472.174438 26041.0 475.151398 7803.0 489.165527 5358.0 516.180847 7262.0 518.194458 44422.0 520.209778 25637.0 521.193359 21472.0 532.210388 37292.0 533.190491 17608.0 534.188171 36208.0 535.210632 5992.0 536.209412 15845.0 544.889038 5451.0 548.206116 156208.0 550.223816 42749.0 562.216125 6963.0 564.236877 230515.0 566.252441 44524.0 609.294678 5589249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123553 PEPMASS=607.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=tubocurarine CollisionEnergy:205060 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C INCHI=InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)41)13-15-39(2,3)29(35)17-23-8-11-30(40)31(18-23)45-33/h6-11,18-21,28-29H,12-17H2,1-5H3,(H-,40,41)/p+1/t28-,29+/m0/s1 INCHIAUX=JFJZZMVDLULRGK-URLMMPGGSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123553 SCANS=21117 64.849167 2631.0 82.413437 2797.0 92.395081 3359.0 97.773369 2923.0 103.232407 2869.0 136.236435 3156.0 146.060837 4541.0 159.033615 2962.0 160.041397 3161.0 161.048172 3442.0 176.071487 3221.0 180.458664 2981.0 194.945786 2555.0 251.071899 3911.0 252.04277 3655.0 253.048996 11884.0 267.029633 4336.0 282.052612 3763.0 310.108459 4028.0 342.087219 4370.0 376.427032 3011.0 398.100555 12189.0 399.67746 3345.0 412.119598 11774.0 592.257996 4498.0 607.281738 370534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123554 PEPMASS=513.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{4-methoxy-3-[(5-phenyl(1,3,4-oxadiazol-2-ylthio))methyl]phenyl}-1,2,3,4-tet rahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1nnc(-c2ccccc2)o1 INCHI=InChI=1S/C28H24N4O4S/c1-35-23-12-11-17(13-18(23)15-37-28-32-31-26(36-28)16-7-3-2-4-8-16)24-25-20(14-22(30-24)27(33)34)19-9-5-6-10-21(19)29-25/h2-13,22,24,29-30H,14-15H2,1H3,(H,33,34) INCHIAUX=VFEUILALMUPRPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123554 SCANS=21118 57.969349 3753.0 65.038933 3515.0 65.949944 3771.0 66.103989 3365.0 79.054237 15886.0 82.383263 4349.0 91.054283 69882.0 92.358887 3832.0 93.06958 25342.0 93.726051 3711.0 95.049461 35363.0 95.64238 3549.0 102.730942 3703.0 103.053871 18815.0 105.069733 55049.0 106.064613 18756.0 109.064377 27310.0 115.054314 38459.0 117.057182 54810.0 117.069519 8423.0 118.064957 102022.0 120.080681 22044.0 121.064911 38244.0 122.059502 16295.0 123.080841 4047.0 128.06189 18325.0 129.069626 54753.0 130.065063 296099.0 131.073059 40242.0 132.080429 45256.0 133.06485 5654.0 135.080124 69853.0 136.075668 58210.0 137.083206 16278.0 138.091721 5209.0 142.065033 69557.0 143.061707 4152.0 143.072159 27401.0 144.080704 132748.0 145.052216 21273.0 145.06398 11063.0 146.059464 33457.0 146.09668 5432.0 147.067444 5190.0 147.079849 5799.0 148.075531 178097.0 154.064865 82850.0 155.059769 6044.0 156.06778 20300.0 156.080627 40104.0 157.076263 6640.0 158.083023 3876.0 159.067612 24484.0 159.091064 32920.0 160.075516 103039.0 162.091019 15877.0 167.073608 14250.0 168.066727 5524.0 168.080765 20267.0 169.075851 986000.0 170.059677 5034.0 170.083221 28785.0 172.075241 6749.0 174.091324 65735.0 176.070419 21342.0 180.080399 27938.0 185.069672 4947.0 188.070374 17168.0 191.072891 8413.0 192.08049 5105.0 195.091324 19055.0 202.077271 15389.0 204.081085 291208.0 205.08844 58086.0 206.079758 5259.0 206.098404 5343.0 207.089539 5610.0 213.065872 5577.0 215.081711 57854.0 216.080215 14741.0 217.088242 489839.0 218.096222 227090.0 219.105667 125300.0 220.074692 14464.0 220.111069 23840.0 228.08075 18118.0 229.088501 23057.0 230.096039 496159.0 231.103958 884605.0 232.07515 518045.0 232.111404 207806.0 233.082977 135586.0 233.107819 42068.0 234.090485 22755.0 234.127365 180856.0 241.088318 36768.0 242.095627 126041.0 243.104431 195540.0 244.112564 142676.0 245.109238 45193.0 246.090393 100287.0 246.11618 63156.0 247.098633 1064766.0 247.12207 66291.0 248.106445 290466.0 248.130173 21126.0 250.122543 7884.0 256.098663 5366.0 257.106232 24621.0 258.088715 41568.0 258.115753 25325.0 259.097717 96806.0 259.123199 131764.0 260.104614 42539.0 260.132355 28882.0 261.102966 85215.0 261.13858 39859.0 262.122101 1323909.0 263.130798 37592.0 271.121979 5642.0 272.106201 22291.0 273.106903 16654.0 274.122437 277687.0 275.116913 78015.0 276.125427 70781.0 287.117615 15120.0 289.133118 127852.0 290.141113 54885.0 291.148499 573719.0 298.376862 4187.0 305.128906 4624.0 307.143158 69213.0 311.082611 4129.0 317.128906 26812.0 318.111877 8193.0 326.095367 15354.0 333.123505 7918.0 335.138245 1432645.0 353.147705 33919.0 384.100067 22569.0 439.132996 21305.0 440.141724 1317238.0 467.15213 5910.0 495.148438 4521.0 513.158081 357677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123555 PEPMASS=511.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{4-methoxy-3-[(5-phenyl(1,3,4-oxadiazol-2-ylthio))methyl]phenyl}-1,2,3,4-tet rahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1nnc(-c2ccccc2)o1 INCHI=InChI=1S/C28H24N4O4S/c1-35-23-12-11-17(13-18(23)15-37-28-32-31-26(36-28)16-7-3-2-4-8-16)24-25-20(14-22(30-24)27(33)34)19-9-5-6-10-21(19)29-25/h2-13,22,24,29-30H,14-15H2,1H3,(H,33,34) INCHIAUX=VFEUILALMUPRPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123555 SCANS=21119 57.97522 1114368.0 72.00885 90942.0 73.955513 3256.0 92.050346 7234.0 102.957863 3260.0 104.290649 3647.0 116.050552 131250.0 117.046356 4986.0 118.663239 3265.0 136.214188 4131.0 145.040649 399927.0 161.035706 25411.0 167.06163 6216.0 177.012695 1067926.0 179.371307 3031.0 196.511383 3002.0 246.091476 4947.0 258.080597 5551.0 259.087555 34706.0 273.103027 84239.0 274.111694 12333.0 279.074402 3801.0 289.13446 172313.0 294.093353 4267.0 306.098358 20577.0 318.133331 3144.0 321.108093 14569.0 365.093842 3843.0 382.086426 21448.0 438.128693 3891.0 439.12326 15068.0 467.152496 33109.0 511.143738 84286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123556 PEPMASS=557.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{4-methoxy-3-[(5-phenyl(1,3,4-oxadiazol-2-ylthio))methyl]phenyl}-1,2,3,4-tet rahydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1nnc(-c2ccccc2)o1 INCHI=InChI=1S/C28H24N4O4S/c1-35-23-12-11-17(13-18(23)15-37-28-32-31-26(36-28)16-7-3-2-4-8-16)24-25-20(14-22(30-24)27(33)34)19-9-5-6-10-21(19)29-25/h2-13,22,24,29-30H,14-15H2,1H3,(H,33,34) INCHIAUX=VFEUILALMUPRPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123556 SCANS=21120 57.975109 11765.0 76.915489 3399.0 82.406776 3506.0 120.973358 2365.0 122.872299 2615.0 124.622147 2893.0 148.957062 4998.0 177.012711 11115.0 210.724091 3896.0 213.844086 2486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123557 PEPMASS=495.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl}methylene)-3,4-dihydron aphthalen-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1COc1c(Cl)cc(Cl)cc1Cl INCHI=InChI=1S/C25H19Cl3O3/c1-30-23-9-6-15(10-17-8-7-16-4-2-3-5-20(16)24(17)29)11-18(23)14-31-25-21(27)12-19(26)13-22(25)28/h2-6,9-13H,7-8,14H2,1H3/b17-10+ INCHIAUX=DADORNULUZJURA-LICLKQGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123557 SCANS=21121 51.192581 2953.0 57.964611 2576.0 77.143982 2678.0 79.054604 6114.0 88.297569 2628.0 91.054382 30102.0 99.708397 2805.0 102.725967 2796.0 103.05439 12656.0 104.288963 3943.0 105.069923 45757.0 107.768623 2889.0 115.054222 15355.0 117.06987 15241.0 119.048737 4324.0 121.064796 6682.0 128.062225 4117.0 129.069687 17344.0 133.064819 10478.0 141.069672 14032.0 145.064468 4531.0 155.049683 3344.0 159.080917 13094.0 168.485504 2591.0 178.077591 6082.0 179.085693 4945.0 181.064178 4228.0 189.070023 4731.0 190.077332 4868.0 191.085144 13782.0 202.077545 18388.0 203.085556 49202.0 204.093384 61523.0 205.101181 5714.0 207.080597 13057.0 210.436859 4612.0 215.085571 22250.0 216.09343 17439.0 217.101242 13008.0 218.072815 6468.0 218.108749 3405.0 219.08078 3137.0 219.116837 3603.0 220.087692 5385.0 223.11058 4589.0 226.077957 3830.0 227.084854 5075.0 228.033646 5008.0 228.093887 13309.0 229.101089 42432.0 231.080612 24623.0 231.117249 5726.0 232.088364 42414.0 233.095856 6778.0 233.124634 2762.0 234.104767 12619.0 244.088654 4931.0 245.096344 13642.0 246.104263 6932.0 247.111649 268627.0 248.985077 6291.0 249.127869 6304.0 261.994263 14357.0 262.098572 22008.0 263.002991 14060.0 263.973816 3992.0 277.12204 124251.0 285.088959 14600.0 291.969238 3477.0 293.011841 17363.0 299.102875 12865.0 300.110809 2955.0 306.993195 20042.0 332.102173 35403.0 405.043884 16904.0 429.041504 141486.0 437.069946 38341.0 445.035126 25510.0 459.052246 402436.0 460.059875 181211.0 470.069214 13485.0 495.028961 318092.0 500.078644 28567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123558 PEPMASS=473.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl}methylene)-3,4-dihydron aphthalen-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1COc1c(Cl)cc(Cl)cc1Cl INCHI=InChI=1S/C25H19Cl3O3/c1-30-23-9-6-15(10-17-8-7-16-4-2-3-5-20(16)24(17)29)11-18(23)14-31-25-21(27)12-19(26)13-22(25)28/h2-6,9-13H,7-8,14H2,1H3/b17-10+ INCHIAUX=DADORNULUZJURA-LICLKQGHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123558 SCANS=21122 52.755871 2434.0 53.039139 3366.0 61.266251 2541.0 64.977913 26720.0 71.102867 2976.0 79.054451 12776.0 91.054314 65268.0 92.374786 3913.0 93.069672 4360.0 103.054047 29123.0 103.831749 2776.0 103.99527 3024.0 104.062553 3161.0 105.069862 100726.0 111.609283 3113.0 115.054001 28488.0 117.069839 31807.0 119.04908 6512.0 121.064636 15437.0 128.062164 5928.0 129.069366 25689.0 131.049652 5210.0 131.085434 11571.0 133.064575 20538.0 134.072922 13029.0 141.069717 24082.0 143.049652 3007.0 144.057343 3611.0 145.064682 20052.0 151.075729 4080.0 153.069321 3125.0 157.064377 4873.0 159.080719 17973.0 165.069946 4748.0 170.0728 3760.0 178.077728 18667.0 179.085724 15012.0 189.069412 11058.0 190.077484 14553.0 191.085052 28484.0 200.952423 10494.0 201.426117 3073.0 202.077515 36995.0 203.085602 95912.0 204.093353 91506.0 205.100861 11308.0 207.079666 21803.0 208.027725 15112.0 215.084778 33332.0 216.093658 27651.0 217.101685 21159.0 218.071152 10609.0 218.109024 4716.0 219.080292 11805.0 219.116791 6129.0 223.113083 2802.0 227.084473 6533.0 228.092834 37944.0 229.100998 62891.0 231.080215 52497.0 231.118011 22338.0 232.08786 55980.0 233.096054 20569.0 234.104233 16786.0 235.110199 5169.0 244.088272 3896.0 245.095337 29876.0 246.104248 23455.0 247.111603 352022.0 249.126801 14599.0 259.111267 38471.0 262.098389 34948.0 263.106049 4313.0 277.122101 789092.0 446.114288 3046.0 466.192322 3007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123559 PEPMASS=446.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-5-(piperidylthioxomethyl)phenyl 3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=S)N2CCCCC2)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H27NO6S/c1-26-17-9-8-15(22(31)24-10-6-5-7-11-24)12-18(17)30-23(25)16-13-19(27-2)21(29-4)20(14-16)28-3/h8-9,12-14H,5-7,10-11H2,1-4H3 INCHIAUX=USLYHMIKXNRQBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123559 SCANS=21123 50.015598 6341.0 51.023258 7100.0 52.432018 3739.0 53.039059 62424.0 55.018261 14973.0 55.0546 7128.0 65.039001 80088.0 66.046707 23631.0 67.018158 9443.0 67.05468 38984.0 68.026039 16609.0 68.997391 14942.0 69.033867 29211.0 69.070236 105006.0 71.049423 15419.0 71.990517 17676.0 73.949013 4016.0 75.04435 38329.0 77.038841 6741.0 78.046562 22200.0 79.054512 509480.0 81.033737 279610.0 81.070122 245560.0 81.075539 8428.0 82.041512 14799.0 83.012871 3843.0 83.049271 24761.0 84.080887 8330.0 85.028458 16766.0 91.054321 30535.0 92.025917 18431.0 93.033386 33658.0 94.041313 67540.0 95.049179 99903.0 96.05703 204816.0 97.028511 15221.0 97.06498 6178.0 98.036484 13779.0 99.043777 20663.0 103.279602 3742.0 105.033302 7009.0 105.044563 7616.0 106.041496 15299.0 107.012543 5934.0 107.049141 46717.0 108.056763 86978.0 109.028351 54950.0 109.064743 370709.0 111.043648 15269.0 111.080429 102989.0 113.023216 88817.0 113.059677 71849.0 121.028412 51328.0 121.064758 6708.0 122.03614 289473.0 123.043587 23171.0 124.051826 541011.0 125.023338 6328.0 125.05954 25998.0 126.030907 5290.0 127.038643 7892.0 128.046173 95548.0 128.053604 64021.0 130.064682 7153.0 130.261414 4217.0 131.069458 5565.0 135.043594 20194.0 137.023102 96286.0 137.060745 4463.0 138.06723 4534.0 139.075272 905439.0 140.046936 6657.0 141.018127 165221.0 141.054321 15751.0 142.472122 4291.0 143.070602 41652.0 150.832825 3971.0 151.025284 7487.0 151.038589 100129.0 152.046646 1168097.0 155.03299 16855.0 156.041534 297375.0 162.030334 6905.0 163.037857 5000.0 163.053055 3962.0 166.008209 5518.0 167.016541 5826.0 167.033218 5944.0 167.070038 17059.0 170.057739 17003.0 171.064972 13878.0 179.034592 4482.0 180.041977 20482.0 181.049789 41356.0 184.036606 93252.0 185.080688 89566.0 195.065048 7079286.0 211.041321 34469.0 219.165863 3916.0 232.078964 5277.0 232.499023 5099.0 250.089844 35174.0 266.12149 13963.0 280.116455 3671.0 303.030731 5376.0 333.079437 5142.0 361.073242 376921.0 361.908081 3912.0 372.040894 21822.0 446.162415 4727363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123560 PEPMASS=468.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-5-(piperidylthioxomethyl)phenyl 3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=S)N2CCCCC2)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C23H27NO6S/c1-26-17-9-8-15(22(31)24-10-6-5-7-11-24)12-18(17)30-23(25)16-13-19(27-2)21(29-4)20(14-16)28-3/h8-9,12-14H,5-7,10-11H2,1-4H3 INCHIAUX=USLYHMIKXNRQBJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123560 SCANS=21124 67.652634 3033.0 78.560303 3418.0 92.358994 3948.0 118.637978 2970.0 120.467216 3000.0 132.610687 3106.0 137.293243 2858.0 185.3694 2753.0 189.670822 2836.0 195.065384 13446.0 203.031326 21011.0 453.121979 6989.0 468.144745 4073553.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123561 PEPMASS=266.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(4-hydroxyphenyl)methylene]-3-phenylisoxazol-5-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1ON=C(c2ccccc2)C1=Cc1ccc(O)cc1 INCHI=InChI=1S/C16H11NO3/c18-13-8-6-11(7-9-13)10-14-15(17-20-16(14)19)12-4-2-1-3-5-12/h1-10,18H/b14-10- INCHIAUX=DLOHWMLYAYFFKK-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123561 SCANS=21125 50.015579 3825.0 51.02354 13800.0 53.03912 138818.0 55.018341 4751.0 55.41983 2717.0 77.038986 11974.0 81.033638 19780.0 81.215424 2372.0 93.105942 2587.0 95.049271 40845.0 104.049339 13687.0 104.291351 2834.0 105.033531 2976046.0 105.312187 2716.0 129.98732 2919.0 155.062271 2857.0 160.039413 49559.0 176.417572 2606.0 178.049942 44485.0 206.04451 5290.0 237.00209 2482.0 238.085373 10659.0 266.080933 889781.0 284.173798 3036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123562 PEPMASS=264.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(4-hydroxyphenyl)methylene]-3-phenylisoxazol-5-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1ON=C(c2ccccc2)C1=Cc1ccc(O)cc1 INCHI=InChI=1S/C16H11NO3/c18-13-8-6-11(7-9-13)10-14-15(17-20-16(14)19)12-4-2-1-3-5-12/h1-10,18H/b14-10- INCHIAUX=DLOHWMLYAYFFKK-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123562 SCANS=21126 61.603489 2289.0 71.23745 2310.0 77.79319 2146.0 91.932091 2201.0 103.042747 62017.0 104.300438 2731.0 112.551552 2419.0 117.034447 40580.0 121.029503 10087.0 131.037643 858237.0 138.51709 2293.0 146.024811 5041.0 159.032578 108371.0 163.027359 23462.0 184.874222 2544.0 186.020294 3385.0 192.081619 4331.0 218.062653 3684.0 220.076782 42650.0 236.071732 39607.0 241.264603 2187.0 264.066833 575010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123563 PEPMASS=310.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(4-hydroxyphenyl)methylene]-3-phenylisoxazol-5-one CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1ON=C(c2ccccc2)C1=Cc1ccc(O)cc1 INCHI=InChI=1S/C16H11NO3/c18-13-8-6-11(7-9-13)10-14-15(17-20-16(14)19)12-4-2-1-3-5-12/h1-10,18H/b14-10- INCHIAUX=DLOHWMLYAYFFKK-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123563 SCANS=21127 73.38723 2128.0 123.800621 2343.0 131.037628 46962.0 159.032501 4813.0 169.264252 2150.0 220.077148 3362.0 264.066467 50475.0 309.983521 3083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123564 PEPMASS=478.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST079100 CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN([S+](=O)([O-])c3ccc([NH+]=C(C)O)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O7S/c1-15(26)23-17-5-7-18(8-6-17)33(28,29)25-11-9-24(10-12-25)22(27)16-13-19(30-2)21(32-4)20(14-16)31-3/h5-8,13-14H,9-12H2,1-4H3,(H-,23,26,28,29)/p+1 INCHIAUX=GTXCMWYKBUKOMT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123564 SCANS=21128 51.023399 5095.0 53.036598 5055.0 53.039162 90976.0 53.613461 3079.0 55.018291 4933.0 65.035912 2979.0 65.039139 51680.0 65.249672 3211.0 66.046783 17971.0 67.054573 20031.0 68.026283 3736.0 68.997597 5211.0 69.033897 15026.0 70.729973 3325.0 71.049622 12296.0 73.95916 3267.0 75.044342 19796.0 77.03878 5171.0 78.046761 7366.0 79.054619 261451.0 81.033867 172526.0 81.06514 5465.0 81.070259 139080.0 82.041252 4371.0 83.049408 14842.0 85.028778 13948.0 91.054298 13083.0 92.025742 7557.0 93.033653 19946.0 94.041656 41170.0 95.049301 53439.0 96.057121 137197.0 98.036339 4223.0 99.04467 3968.0 104.288757 3367.0 105.045029 3896.0 106.041313 7589.0 107.013077 7159.0 107.049347 29410.0 108.04435 6249.0 108.057137 45342.0 109.028381 35147.0 109.064903 196589.0 111.044006 5047.0 111.080551 53230.0 113.023407 38471.0 113.059769 47788.0 117.701218 3430.0 121.028679 29667.0 122.036278 175763.0 122.046417 6034.0 123.043823 5905.0 124.05201 285261.0 125.060143 5909.0 127.038971 5958.0 128.04689 69021.0 135.044006 4755.0 136.302078 3135.0 137.023315 69963.0 139.07547 485722.0 140.046539 3440.0 141.018295 66061.0 141.055191 4936.0 143.07048 23570.0 150.79097 3174.0 151.038956 68074.0 152.046875 638790.0 153.055862 3419.0 155.033813 7481.0 156.041733 119350.0 166.024887 3483.0 167.035172 4379.0 167.068771 4550.0 170.057205 6549.0 171.064407 4993.0 180.04097 7667.0 182.842438 3606.0 184.036743 45809.0 185.081192 47436.0 195.065338 4842807.0 195.261917 3577.0 478.164093 64264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123565 PEPMASS=476.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST079100 CollisionEnergy:205060 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN([S+](=O)([O-])c3ccc([NH+]=C(C)O)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O7S/c1-15(26)23-17-5-7-18(8-6-17)33(28,29)25-11-9-24(10-12-25)22(27)16-13-19(30-2)21(32-4)20(14-16)31-3/h5-8,13-14H,9-12H2,1-4H3,(H-,23,26,28,29)/p+1 INCHIAUX=GTXCMWYKBUKOMT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123565 SCANS=21129 59.013371 3546.0 63.41901 2853.0 63.961948 19314.0 64.969887 6699.0 66.751579 3693.0 68.01368 15062.0 78.034523 14335.0 79.927841 3386.0 79.957253 27640.0 82.406151 4805.0 92.050491 181803.0 93.034439 3890.0 94.023193 6911.0 94.029793 199671.0 94.431374 2957.0 95.013481 17854.0 96.009117 35261.0 100.71711 3078.0 106.005653 4823.0 106.029709 41906.0 106.066132 7665.0 107.037407 26274.0 107.044373 2934.0 108.045349 3495.0 118.029861 51320.0 120.045479 63743.0 121.028877 3838.0 121.053688 5114.0 122.024742 358050.0 123.008713 5234.0 123.032356 7857.0 134.013229 6140.0 134.024796 217504.0 134.061142 340012.0 136.040253 117422.0 147.044846 4722.0 148.040649 5382.0 148.063904 18870.0 148.076584 46956.0 149.048141 470686.0 150.019836 29300.0 150.031677 3775.0 150.055862 43500.0 155.004562 6704.0 156.012207 14134.0 162.056229 3826.0 163.087173 13227.0 164.035446 47142.0 164.071167 5558.0 168.012344 278188.0 170.028122 57037.0 171.023727 5405.0 174.01976 4611.0 176.034286 4541.0 178.05043 24192.0 181.526169 3662.0 181.991745 38924.0 185.038986 51109.0 190.050735 23931.0 192.030258 35298.0 192.06694 7633.0 197.002838 15720.0 198.023056 165875.0 206.045288 14330.0 212.038635 118577.0 213.033173 5906.0 218.047165 5733.0 218.069336 5472.0 219.077545 14060.0 220.085419 3921.0 224.502228 3416.0 227.049667 128874.0 231.077271 3877.0 233.057907 4461.0 233.092575 4157.0 234.064194 18798.0 235.072815 13009.0 235.108688 12346.0 236.080185 6465.0 246.064987 34012.0 247.072647 56661.0 248.080673 12855.0 249.087814 70941.0 251.103928 24126.0 252.080582 16155.0 261.088348 42755.0 263.103119 8007.0 266.060699 5845.0 267.077454 5965.0 280.076019 13034.0 282.090851 6631.0 290.582031 3599.0 294.092743 4319.0 369.463135 3179.0 375.089081 16559.0 376.098694 28742.0 386.084412 4923.0 390.112457 15640.0 390.321808 3328.0 404.092041 138741.0 416.055237 21058.0 417.100464 5411.0 418.106079 16028.0 419.115356 63799.0 430.070648 3896.0 431.077087 12569.0 434.138977 727331.0 444.124023 3959.0 446.103516 53096.0 461.125214 13710.0 476.149658 1640174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123566 PEPMASS=500.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST079100 CollisionEnergy:205060 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN([S+](=O)([O-])c3ccc([NH+]=C(C)O)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O7S/c1-15(26)23-17-5-7-18(8-6-17)33(28,29)25-11-9-24(10-12-25)22(27)16-13-19(30-2)21(32-4)20(14-16)31-3/h5-8,13-14H,9-12H2,1-4H3,(H-,23,26,28,29)/p+1 INCHIAUX=GTXCMWYKBUKOMT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123566 SCANS=21130 57.82959 3125.0 77.676933 3546.0 79.64048 2707.0 86.905899 2967.0 97.028267 3013.0 106.90728 3693.0 118.648941 3903.0 195.065643 10979.0 318.115662 3520.0 336.97995 2943.0 389.374542 3235.0 456.094788 3598.0 485.12381 3893.0 500.146332 4145307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123567 PEPMASS=512.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NDL-3000-ST079100 CollisionEnergy:205060 [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)N2CCN([S+](=O)([O-])c3ccc([NH+]=C(C)O)cc3)CC2)cc(OC)c1OC INCHI=InChI=1S/C22H27N3O7S/c1-15(26)23-17-5-7-18(8-6-17)33(28,29)25-11-9-24(10-12-25)22(27)16-13-19(30-2)21(32-4)20(14-16)31-3/h5-8,13-14H,9-12H2,1-4H3,(H-,23,26,28,29)/p+1 INCHIAUX=GTXCMWYKBUKOMT-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123567 SCANS=21131 50.383701 2501.0 52.554619 2613.0 52.639729 2406.0 63.91531 2428.0 66.006653 2361.0 70.928497 2463.0 73.960159 3285.0 88.974503 3050.0 92.050591 6153.0 92.387291 3074.0 94.02993 15878.0 122.024643 25244.0 134.02504 14840.0 134.061157 28710.0 136.040695 6264.0 149.048386 47894.0 160.343307 2625.0 168.012421 48593.0 198.022675 20687.0 212.039047 5903.0 227.050964 4855.0 247.072174 3906.0 249.089706 6122.0 261.087891 2882.0 266.990784 2971.0 404.095184 21380.0 434.137451 24362.0 446.102386 12431.0 476.149353 270992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123568 PEPMASS=579.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[bis(4-methoxyphenyl)methyl]carbamoyl}-2-[(2-fluoren-9-ylacetyloxy)amino] propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)CC(NOC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C34H32N2O7/c1-41-23-15-11-21(12-16-23)33(22-13-17-24(42-2)18-14-22)35-31(37)20-30(34(39)40)36-43-32(38)19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30,33,36H,19-20H2,1-2H3,(H,35,37)(H,39,40) INCHIAUX=GUBHJFUYEOSKQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123568 SCANS=21132 93.033997 23097.0 96.008972 49392.0 98.01767 4500.0 98.0243 39582.0 99.153107 2910.0 99.740829 2835.0 102.034752 197461.0 102.956589 39292.0 108.02153 18759.0 111.019699 13728.0 112.985481 17130.0 114.019409 16744.0 118.029617 125029.0 130.042358 4354.0 132.045227 38450.0 133.898895 3820.0 146.024261 22585.0 150.868912 3526.0 170.944138 6050.0 173.047974 34641.0 174.056152 15462.0 176.035004 4964.0 188.071732 38989.0 205.038422 7705.0 211.064575 13733.0 223.076782 5414.0 226.087234 430984.0 238.050644 74489.0 238.931076 20933.0 248.071716 6236.0 252.066467 20874.0 253.074493 18892.0 254.081451 34440.0 266.081665 52365.0 268.098511 16910.0 270.112976 13639.0 280.099487 6585.0 283.107635 3980.0 285.122406 7196.0 296.128876 285145.0 297.124084 271303.0 306.919434 14434.0 311.141174 7288.0 339.134796 159669.0 340.118774 236369.0 357.145264 332030.0 383.124695 825285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123569 PEPMASS=603.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[bis(4-methoxyphenyl)methyl]carbamoyl}-2-[(2-fluoren-9-ylacetyloxy)amino] propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)CC(NOC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C34H32N2O7/c1-41-23-15-11-21(12-16-23)33(22-13-17-24(42-2)18-14-22)35-31(37)20-30(34(39)40)36-43-32(38)19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30,33,36H,19-20H2,1-2H3,(H,35,37)(H,39,40) INCHIAUX=GUBHJFUYEOSKQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123569 SCANS=21133 54.896461 4479.0 58.620811 3423.0 64.97757 8521.0 91.878418 3855.0 96.090767 3389.0 96.729469 4542.0 121.064392 27664.0 141.069534 50758.0 152.061417 37300.0 153.069733 73370.0 165.069626 89988.0 166.077423 16731.0 167.08519 33581.0 169.064484 326297.0 169.099915 7359.0 171.079575 4492.0 178.077011 55635.0 179.08519 97674.0 180.056396 54216.0 181.064331 207886.0 182.071976 46494.0 183.080139 78759.0 184.087875 584990.0 195.080124 290421.0 196.087906 527965.0 197.059357 126505.0 197.093185 31492.0 199.075256 4782.0 199.111038 28970.0 209.095932 8307.0 211.074631 104744.0 212.082764 1504453.0 225.09053 16901.0 226.098404 23940.0 227.106171 8163232.0 263.066589 21474.0 266.114716 23868.0 288.098511 25689.0 335.136108 8506.0 338.026184 4532.0 360.083221 1084655.0 381.141479 16068.0 407.119995 8658.0 445.170197 5981.0 603.208679 2067711.0 622.37854 4683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123570 PEPMASS=581.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-{N-[bis(4-methoxyphenyl)methyl]carbamoyl}-2-[(2-fluoren-9-ylacetyloxy)amino] propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)CC(NOC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C34H32N2O7/c1-41-23-15-11-21(12-16-23)33(22-13-17-24(42-2)18-14-22)35-31(37)20-30(34(39)40)36-43-32(38)19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30,33,36H,19-20H2,1-2H3,(H,35,37)(H,39,40) INCHIAUX=GUBHJFUYEOSKQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123570 SCANS=21134 62.982979 3088.0 63.614799 2677.0 92.372864 4997.0 134.627304 2758.0 136.074814 7128.0 136.205612 3322.0 139.481949 2730.0 141.069321 6509.0 153.069717 11623.0 155.523132 2784.0 165.070251 12078.0 169.064392 55576.0 179.083862 5034.0 180.056488 4341.0 181.064301 28057.0 182.073334 3864.0 182.297974 3310.0 183.0793 6693.0 184.070496 5873.0 184.087891 103721.0 195.079666 35763.0 195.699265 3286.0 196.069519 4325.0 196.088104 66722.0 197.058716 23252.0 209.639862 6953.0 211.075546 18285.0 212.082764 240040.0 227.106262 1342303.0 319.962463 3081.0 384.437958 3067.0 402.084381 2841.0 442.297333 3197.0 452.461029 3213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123571 PEPMASS=1159.43 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-{N-[bis(4-methoxyphenyl)methyl]carbamoyl}-2-[(2-fluoren-9-ylacetyloxy)amino] propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(N=C(O)CC(NOC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(OC)cc2)cc1 INCHI=InChI=1S/C34H32N2O7/c1-41-23-15-11-21(12-16-23)33(22-13-17-24(42-2)18-14-22)35-31(37)20-30(34(39)40)36-43-32(38)19-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30,33,36H,19-20H2,1-2H3,(H,35,37)(H,39,40) INCHIAUX=GUBHJFUYEOSKQG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123571 SCANS=21135 82.405823 8231.0 93.034348 58841.0 96.008881 121330.0 98.024483 98654.0 102.03479 442326.0 104.051071 6545.0 104.292618 9376.0 107.294388 6523.0 108.021843 33567.0 111.020187 15283.0 114.020088 10976.0 118.029694 428101.0 120.045242 6937.0 130.042435 23836.0 132.045425 76261.0 136.224152 6894.0 146.024673 81511.0 173.047852 93035.0 174.056076 51561.0 176.036011 21557.0 188.071426 71257.0 197.060455 10151.0 205.038498 26395.0 208.499557 25796.0 210.056671 24340.0 211.063278 106561.0 223.07753 14613.0 225.078979 7169.0 226.087112 1198820.0 238.05072 254310.0 240.068848 10232.0 248.072586 13639.0 252.067383 39286.0 253.075012 27956.0 254.082016 102970.0 263.096802 10332.0 266.081879 131450.0 268.097748 14968.0 270.114319 31921.0 280.09787 31019.0 285.124756 15224.0 296.128723 512981.0 297.123871 441507.0 321.120209 7878.0 339.134399 342271.0 340.118408 450631.0 352.918701 10088.0 357.145325 1212386.0 375.351379 7100.0 383.124451 3618362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123572 PEPMASS=340.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(3,4-dimethoxyphenyl)methyl](4-oxo(3-hydrophthalazinyl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CNC(=O)c2nnc(O)c3ccccc23)cc1OC INCHI=InChI=1S/C18H17N3O4/c1-24-14-8-7-11(9-15(14)25-2)10-19-18(23)16-12-5-3-4-6-13(12)17(22)21-20-16/h3-9H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DZIBUUFCEJZIGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123572 SCANS=21136 51.023289 3022.0 51.13031 2749.0 53.038929 5146.0 54.167992 2334.0 58.203251 2987.0 60.558281 3132.0 62.660759 3075.0 63.360031 3070.0 64.418983 3552.0 65.038933 29275.0 66.046654 27583.0 66.753098 3262.0 67.054626 5120.0 76.675858 2725.0 78.034447 2930.0 78.046623 13587.0 79.054497 34621.0 80.062263 52142.0 90.046478 15304.0 91.048126 5131.0 91.054329 150396.0 92.06179 4030.0 93.033401 13034.0 93.069847 6669.0 94.041199 5280.0 95.049004 5610.0 105.03331 21209.0 106.041183 35740.0 107.049057 413802.0 108.056824 242113.0 108.065514 4561.0 109.064407 7240.0 117.045029 11946.0 118.04113 22498.0 119.048714 4101.0 124.05217 4115.0 125.059334 12702.0 130.028702 106188.0 130.038742 7029.0 135.043976 135349.0 136.051727 134503.0 136.233398 3149.0 137.046356 3660.0 139.075256 11732.0 145.039352 59402.0 147.055679 12815.0 151.075241 5468902.0 152.070282 81141.0 157.997513 3231.0 163.04982 33439.0 166.085831 18556.0 167.089401 14796.0 191.0448 97954.0 202.060944 130411.0 267.007233 3150.0 340.128662 221299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123573 PEPMASS=338.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(3,4-dimethoxyphenyl)methyl](4-oxo(3-hydrophthalazinyl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CNC(=O)c2nnc(O)c3ccccc23)cc1OC INCHI=InChI=1S/C18H17N3O4/c1-24-14-8-7-11(9-15(14)25-2)10-19-18(23)16-12-5-3-4-6-13(12)17(22)21-20-16/h3-9H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DZIBUUFCEJZIGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123573 SCANS=21137 60.552479 2982.0 73.971169 2466.0 82.418137 2811.0 99.775627 2341.0 102.034866 63917.0 104.309273 3418.0 117.036171 2673.0 117.04538 18645.0 118.680527 3450.0 120.045486 2693.0 127.029938 16218.0 128.085754 2545.0 135.032211 9566.0 136.040085 4184.0 145.040665 742059.0 146.024231 4801.0 148.040543 3544.0 150.056061 21032.0 189.03067 4211.0 199.039307 3637.0 200.047333 5663.0 208.147522 8541.0 208.170197 5646.0 308.064484 3248.0 338.114532 593938.0 361.481903 2590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123574 PEPMASS=679.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(3,4-dimethoxyphenyl)methyl](4-oxo(3-hydrophthalazinyl))carboxamide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CNC(=O)c2nnc(O)c3ccccc23)cc1OC INCHI=InChI=1S/C18H17N3O4/c1-24-14-8-7-11(9-15(14)25-2)10-19-18(23)16-12-5-3-4-6-13(12)17(22)21-20-16/h3-9H,10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=DZIBUUFCEJZIGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123574 SCANS=21138 65.038803 4362.0 72.482773 3072.0 73.788383 3262.0 79.054482 3742.0 80.062447 6634.0 91.054207 24688.0 107.049217 73099.0 108.056892 37579.0 135.043991 16380.0 136.052109 19980.0 145.040176 7093.0 151.075287 1678191.0 163.050171 5153.0 191.045258 31582.0 202.061691 30342.0 209.471359 6569.0 237.90361 3329.0 252.227829 3278.0 323.112762 3301.0 340.129791 13055.0 368.985077 3407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123575 PEPMASS=326.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2H,3H-benzo[e]1,4-dioxin-6-yl)-6-nitrochromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc3c(c2)OCCO3)oc2ccc([N+](=O)[O-])cc12 INCHI=InChI=1S/C17H11NO6/c19-13-9-16(10-1-3-15-17(7-10)23-6-5-22-15)24-14-4-2-11(18(20)21)8-12(13)14/h1-4,7-9H,5-6H2 INCHIAUX=YMCYJIJWKFYPMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123575 SCANS=21139 52.03133 4131.0 56.480579 3564.0 68.94735 4092.0 75.927307 3422.0 76.031281 18622.0 94.041817 3796.0 104.025757 41405.0 108.020638 192493.0 118.64431 3598.0 120.020363 5385.0 122.036522 25260.0 128.062302 8256.0 132.020599 6802.0 136.206329 4238.0 138.031509 7222.0 140.06221 20222.0 144.056564 7336.0 145.028564 67581.0 152.062241 7516.0 156.056686 35019.0 160.051987 1080990.0 161.05983 81233.0 163.03891 47496.0 163.051178 3527.0 165.070297 5878.0 168.057129 200972.0 173.05838 4700.0 180.057526 5065.0 181.064911 6517.0 184.052094 57737.0 193.065643 4789.0 195.04364 14628.0 196.051941 266411.0 197.059052 7483.0 200.047546 4565.0 202.025085 13237.0 209.05986 22062.0 212.047821 29790.0 212.083359 19071.0 221.059921 7918.0 223.038696 20069.0 223.075943 19582.0 224.046356 46726.0 224.083221 7647.0 228.041138 21603.0 235.039261 3342.0 237.054306 16367.0 239.070312 38621.0 240.041214 14301.0 240.078293 7377.0 249.05394 21640.0 251.069229 7096.0 252.047546 7234.0 252.078491 69988.0 255.065018 5617.0 256.03656 514681.0 265.049194 39995.0 267.064178 6688.0 268.072784 396222.0 270.039673 59755.0 279.064514 108562.0 280.072784 136751.0 283.060699 30788.0 284.030945 6197.0 296.067902 92550.0 296.102478 6132.0 312.062592 7451809.0 314.066223 24023.0 326.065582 5963215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123576 PEPMASS=482.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[4-(methylethoxy)phenyl]-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbo nylamino)prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccc(OC(C)C)cc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C30H31N3O3/c1-20(2)36-24-15-13-22(14-16-24)19-28(33-29(34)23-9-5-4-6-10-23)30(35)31-18-17-25-21(3)32-27-12-8-7-11-26(25)27/h4-16,19-20,32H,17-18H2,1-3H3,(H,31,35)(H,33,34)/b28-19- INCHIAUX=YLYITAIJAPQYGM-USHMODERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123576 SCANS=21140 50.015739 6322.0 51.02354 16529.0 53.039108 75209.0 55.018139 3712.0 61.855629 4275.0 63.950451 3384.0 64.80024 3239.0 77.525093 3433.0 78.083481 3052.0 79.895607 3024.0 81.033684 14412.0 91.054466 7848.0 95.049278 73843.0 105.033562 3890071.0 115.054703 5049.0 117.057716 6317.0 117.06974 24095.0 118.064697 4469.0 130.065353 17112.0 131.085159 14836.0 133.028137 4714.0 141.06958 5226.0 143.07309 250475.0 156.080017 4460.0 157.088669 23200.0 158.096497 4328308.0 163.752563 4002.0 175.123016 392307.0 178.049789 63127.0 183.080582 47160.0 185.444672 4022.0 201.102341 6309.0 206.044907 13821.0 211.075424 47348.0 238.086929 4288.0 253.122238 13505.0 266.080597 53073.0 282.149384 26022.0 308.127808 1213984.0 309.13147 5329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123577 PEPMASS=480.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[4-(methylethoxy)phenyl]-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbo nylamino)prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccc(OC(C)C)cc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C30H31N3O3/c1-20(2)36-24-15-13-22(14-16-24)19-28(33-29(34)23-9-5-4-6-10-23)30(35)31-18-17-25-21(3)32-27-12-8-7-11-26(25)27/h4-16,19-20,32H,17-18H2,1-3H3,(H,31,35)(H,33,34)/b28-19- INCHIAUX=YLYITAIJAPQYGM-USHMODERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123577 SCANS=21141 76.992729 3265.0 82.017059 71000.0 82.426819 4262.0 83.019783 4981.0 83.024933 91971.0 90.414787 3243.0 93.034653 42344.0 95.024879 27642.0 104.901573 3064.0 106.042061 3786.0 106.397972 3365.0 108.021759 15645.0 109.029221 13049.0 116.026787 126081.0 117.034821 30318.0 118.030098 4738.0 118.692291 4936.0 119.050247 4688.0 120.04557 177506.0 121.029602 41485.0 123.044998 5616.0 130.031387 4542.0 130.04248 37302.0 130.065765 5602.0 131.037766 186481.0 132.045319 45361.0 133.053162 19523.0 134.061142 23933.0 137.024246 5125.0 143.061737 6702.0 144.045624 32673.0 144.082153 3600.0 145.029709 7175.0 146.024628 46314.0 146.061325 77394.0 156.082352 39856.0 160.040619 81538.0 161.804825 3333.0 170.084854 6638.0 172.040634 38668.0 173.108582 205308.0 173.12561 7158.0 174.056 6552.0 182.074539 7919.0 189.06723 395192.0 199.08786 118644.0 201.066925 42406.0 203.046463 61253.0 209.061539 27855.0 210.068817 606467.0 211.076935 39545.0 217.061935 106120.0 221.060104 4334.0 226.099136 6573.0 233.084518 12350.0 234.056137 4815.0 236.071823 100194.0 236.097168 4542.0 237.080109 66636.0 238.087387 92140.0 250.08847 5572.0 253.123291 114099.0 261.065918 7962.0 262.074951 335316.0 263.082703 95454.0 264.068481 5255.0 266.082611 18411.0 275.082855 142788.0 277.101807 5130.0 277.135193 19435.0 279.078003 35048.0 280.134003 6099.0 281.092896 42051.0 293.093384 37102.0 305.129852 78438.0 318.137329 12663.0 319.142944 4421.0 323.140137 28273.0 359.127869 6712.0 359.172668 4303.0 360.134644 6892.0 419.162964 7355.0 437.174622 163195.0 462.217712 52906.0 470.928833 3563.0 480.229523 2188595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123578 PEPMASS=504.226 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[4-(methylethoxy)phenyl]-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbo nylamino)prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccc(OC(C)C)cc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C30H31N3O3/c1-20(2)36-24-15-13-22(14-16-24)19-28(33-29(34)23-9-5-4-6-10-23)30(35)31-18-17-25-21(3)32-27-12-8-7-11-26(25)27/h4-16,19-20,32H,17-18H2,1-3H3,(H,31,35)(H,33,34)/b28-19- INCHIAUX=YLYITAIJAPQYGM-USHMODERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123578 SCANS=21142 55.630619 2798.0 58.24852 2556.0 64.825249 3166.0 78.089523 2627.0 79.190353 3291.0 82.418221 3416.0 99.653847 2856.0 104.307373 4365.0 129.69841 2961.0 143.07338 3818.0 158.096695 24772.0 181.969116 2634.0 197.105103 7032.0 383.080322 3074.0 462.183228 3938.0 475.991577 3759.0 504.225983 3062974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123579 PEPMASS=526.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[4-(methylethoxy)phenyl]-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbo nylamino)prop-2-enamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccc(OC(C)C)cc1)N=C(O)c1ccccc1 INCHI=InChI=1S/C30H31N3O3/c1-20(2)36-24-15-13-22(14-16-24)19-28(33-29(34)23-9-5-4-6-10-23)30(35)31-18-17-25-21(3)32-27-12-8-7-11-26(25)27/h4-16,19-20,32H,17-18H2,1-3H3,(H,31,35)(H,33,34)/b28-19- INCHIAUX=YLYITAIJAPQYGM-USHMODERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123579 SCANS=21143 68.135246 2367.0 69.672684 2600.0 104.317902 2986.0 125.736153 2665.0 189.06514 3046.0 210.068787 3879.0 364.681885 2601.0 401.618408 2959.0 480.226715 24379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123580 PEPMASS=364.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-9(16)4-3-5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JFRZOWFDKVTWRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123580 SCANS=21144 57.045269 31567.0 58.995461 20170.0 81.044746 4626.0 84.985489 58181.0 86.006073 14452.0 86.951302 4154.0 91.054451 24049.0 92.38459 4280.0 94.040337 4851.0 98.005943 6122.0 104.294983 5877.0 106.040047 24742.0 107.024063 28919.0 108.055733 36794.0 110.034828 15545.0 111.042892 19639.0 113.016167 6442.0 117.05722 19878.0 118.065308 46982.0 119.072731 99721.0 124.05056 51257.0 125.015877 35024.0 126.001717 5012.0 126.011879 17592.0 126.021538 4551.0 127.030937 23705.0 130.065186 73728.0 133.050903 33990.0 134.034805 8327.0 136.037216 5400.0 137.045715 253178.0 137.084518 4024.0 139.030594 9124.0 139.991394 121341.0 140.026718 31318.0 141.011078 5799.0 141.03392 15183.0 142.042145 5271.0 146.060684 6750.0 147.029633 5057.0 147.054291 6384.0 147.06778 246750.0 149.045746 303894.0 150.012466 15932.0 150.053558 431477.0 150.996246 105598.0 151.061401 926698.0 152.026657 84285.0 153.011261 5805.0 153.022873 41241.0 154.007736 31724.0 154.041672 349577.0 161.045853 55180.0 162.053497 221650.0 163.061279 344589.0 164.025787 59391.0 165.034042 107667.0 167.013763 5308.0 168.022491 233200.0 170.038681 40415.0 177.022598 31334.0 179.056366 24902.0 180.021301 90091.0 181.017731 2638317.0 182.024353 38848.0 183.032974 56038.0 186.032806 32020.0 193.016891 5529.0 195.033417 6824271.0 195.997849 4410.0 213.043747 81150.0 222.043655 38703.0 223.028229 8123377.0 236.060181 66158.0 255.090897 5828.0 311.083527 6654.0 346.051056 67342.0 364.062408 380344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123581 PEPMASS=362.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-9(16)4-3-5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JFRZOWFDKVTWRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123581 SCANS=21145 53.765362 3178.0 57.9753 71310.0 65.014328 12138.0 65.998192 12048.0 66.00943 3678.0 72.068039 3195.0 79.03009 92217.0 82.414124 3008.0 92.02533 6629.0 95.025139 3222.0 103.867767 3160.0 104.308762 3065.0 106.041077 48999.0 118.677452 4295.0 122.036522 22332.0 122.989807 15148.0 124.051643 11057.0 125.018143 6171.0 134.023666 64194.0 135.031464 6852.0 137.005142 6869.0 137.046707 5236.0 138.013184 231718.0 138.985046 3773.0 147.031342 41032.0 149.046967 603935.0 150.012695 4775.0 152.029037 43879.0 156.988083 4531.0 160.040024 6663.0 162.055084 6171.0 164.057938 6785.0 165.022919 24666.0 165.04184 90080.0 165.995636 13177.0 176.017715 128268.0 179.001907 216700.0 180.011322 1087552.0 181.019165 1610293.0 184.000275 9540.0 193.019318 70342.0 195.034698 189798.0 206.477966 3058.0 207.621262 3117.0 210.824142 4858.0 211.99437 216077.0 221.014023 157474.0 230.035797 6246.0 245.060104 19570.0 273.040527 4385.0 288.065857 268106.0 319.040894 24987.0 362.048798 690521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123582 PEPMASS=386.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-9(16)4-3-5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=JFRZOWFDKVTWRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123582 SCANS=21146 52.072071 2634.0 58.239979 2386.0 76.191772 2940.0 92.377602 3013.0 118.659653 3881.0 134.21286 2978.0 136.214462 3103.0 164.194885 2943.0 173.042969 11514.0 181.01799 4084.0 195.0336 11877.0 204.007675 70838.0 223.027313 3130.0 245.010178 19415.0 257.682892 3099.0 385.534119 15451.0 386.044403 4565202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123583 PEPMASS=210.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-formyl-2-methoxyphenoxy)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OCC(=N)O INCHI=InChI=1S/C10H11NO4/c1-14-9-4-7(5-12)2-3-8(9)15-6-10(11)13/h2-5H,6H2,1H3,(H2,11,13) INCHIAUX=VGHIVGWATFYZKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123583 SCANS=21147 51.023491 13121.0 52.032398 2486.0 53.039059 70041.0 55.018379 12249.0 58.02919 48765.0 59.03701 23007.0 65.038918 67954.0 66.043419 2775.0 66.046753 25250.0 67.054611 4564.0 69.033943 4770.0 77.038857 15441.0 78.0466 3773.0 79.054459 286063.0 81.02874 5430.0 81.033638 65766.0 81.070053 187081.0 81.075577 6026.0 82.392906 2969.0 82.398666 3323.0 87.858818 3351.0 91.054283 146914.0 92.371277 2993.0 93.033569 92398.0 94.041328 408945.0 95.049118 70453.0 105.033417 346697.0 105.044823 14635.0 107.049011 118615.0 108.056267 4245.0 109.064697 794358.0 110.036102 14260.0 111.043968 186747.0 121.028412 15082.0 121.064743 20464.0 122.036041 264319.0 125.059578 313459.0 131.955917 2913.0 133.028229 83839.0 133.039398 5132.0 135.043808 28675.0 136.203445 3617.0 137.059601 2202280.0 144.461517 2841.0 149.023163 320340.0 150.030991 1269002.0 151.038864 79668.0 152.046631 50969.0 152.069855 6511.0 153.054428 2324975.0 155.069183 24709.0 165.054443 779215.0 183.064926 265046.0 193.050217 20662.0 210.075684 215147.0 223.017395 3274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123584 PEPMASS=232.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-formyl-2-methoxyphenoxy)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)ccc1OCC(=N)O INCHI=InChI=1S/C10H11NO4/c1-14-9-4-7(5-12)2-3-8(9)15-6-10(11)13/h2-5H,6H2,1H3,(H2,11,13) INCHIAUX=VGHIVGWATFYZKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123584 SCANS=21148 50.46225 1980.0 54.5681 1926.0 66.736732 2512.0 69.019623 1859.0 71.452431 2150.0 74.627647 2236.0 81.032188 2157.0 88.79705 2108.0 92.369423 2240.0 118.647011 2742.0 138.407196 2104.0 174.128204 3310.0 185.972946 2058.0 208.953247 4353.0 213.968414 8414.0 232.057617 157240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123585 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Alitretinoin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ INCHIAUX=SHGAZHPCJJPHSC-ZVCIMWCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123585 SCANS=21149 55.054668 162083.0 57.07037 193622.0 65.03904 32489.0 67.054611 681823.0 69.033867 103479.0 69.070236 892296.0 69.277748 7747.0 71.049522 49277.0 71.085983 16823.0 77.039093 10516.0 79.054466 338276.0 81.070122 1650296.0 83.049377 47811.0 83.085716 216668.0 85.064888 45915.0 87.04435 10652.0 91.054314 507887.0 93.063187 15553.0 93.069946 557771.0 95.049583 58339.0 95.085579 934821.0 96.143379 7070.0 97.028397 11845.0 97.064972 47355.0 97.101158 96590.0 103.054497 17154.0 104.280182 8825.0 105.069817 1370902.0 107.048882 26075.0 107.085449 693537.0 108.094093 8155.0 109.064751 99122.0 109.101143 902243.0 111.043877 80645.0 111.080406 25359.0 111.116783 83835.0 113.059677 52554.0 115.053886 59859.0 116.062187 38531.0 117.069763 289397.0 118.078163 11250.0 119.049171 12204.0 119.085426 1108066.0 120.092987 34236.0 121.06472 257234.0 121.101082 460793.0 123.080704 49904.0 123.116707 2071264.0 125.059608 45597.0 125.096031 10990.0 125.13131 7724.0 127.075127 68636.0 128.062164 76083.0 129.069794 186405.0 129.112045 7471.0 130.077652 97577.0 131.085434 1128916.0 132.093338 54147.0 133.064499 42733.0 133.101059 934426.0 134.108353 14820.0 135.080215 150108.0 135.11673 132934.0 137.059494 9479.0 137.096085 15404.0 137.132797 27937.0 139.075027 25923.0 141.069839 39733.0 142.077728 150493.0 142.089249 11071.0 143.085434 395934.0 144.057068 10493.0 144.093384 237266.0 145.064896 86165.0 145.101074 1284206.0 146.072372 105316.0 146.108917 142344.0 147.080429 91519.0 147.116684 379215.0 147.129562 15263.0 149.059769 30333.0 149.095871 94613.0 149.132156 81620.0 151.075363 28031.0 151.111023 10971.0 153.069992 10889.0 153.090546 10884.0 154.077621 11009.0 155.085571 70777.0 156.093185 154288.0 157.065628 12384.0 157.101028 589728.0 158.072556 149816.0 158.109375 82252.0 159.080505 284884.0 159.116714 1471801.0 160.088608 42989.0 160.124039 41269.0 161.096008 762788.0 161.132111 528234.0 162.136734 7650.0 163.075439 27959.0 163.111862 40458.0 163.14827 66411.0 165.070557 10909.0 165.090118 13232.0 166.079224 10250.0 167.086075 16036.0 167.107803 7343.0 168.093079 10864.0 169.063629 9475.0 169.101089 69920.0 170.072296 30510.0 170.108734 91350.0 171.080322 216411.0 171.116608 420554.0 172.088074 179818.0 172.12381 49396.0 173.096069 241728.0 173.132294 361209.0 174.137177 8885.0 175.075729 8841.0 175.111816 143261.0 175.147888 362548.0 176.155716 40855.0 177.090881 426668.0 177.127792 33871.0 177.163208 87617.0 179.088196 18468.0 179.106323 395821.0 180.093597 16315.0 181.101715 49668.0 181.118134 7969.0 183.080048 26996.0 183.116516 42412.0 184.088028 70083.0 184.123215 15160.0 185.095901 377197.0 185.132172 305084.0 186.104294 36735.0 186.139191 37106.0 187.111542 328426.0 187.147766 505191.0 189.091721 15370.0 189.12674 53280.0 189.164078 29147.0 191.106415 313862.0 193.104218 6872.0 193.121429 58614.0 195.116974 33339.0 197.095795 38252.0 197.132431 47652.0 198.103668 57170.0 198.139114 8474.0 199.11232 184464.0 199.147614 295700.0 201.131287 83468.0 201.163483 829661.0 202.171326 138120.0 203.106461 69587.0 203.142563 14482.0 203.179886 34772.0 205.12204 963861.0 207.138107 30023.0 208.069061 21992.0 209.132355 46773.0 211.148422 12624.0 212.118546 41913.0 213.127258 153366.0 213.163055 156760.0 215.14209 13032.0 215.179382 36697.0 217.122116 155364.0 219.13765 117630.0 221.152359 13899.0 223.148056 29657.0 225.164001 14159.0 226.134613 8360.0 226.170639 7723.0 227.142502 163254.0 227.179077 50190.0 231.137787 117609.0 239.179504 15442.0 241.158508 173375.0 241.194916 118719.0 245.153244 315519.0 255.175476 55129.0 255.210083 550825.0 256.214508 17420.0 259.169403 36998.0 265.194916 72514.0 273.183685 11667.0 273.21936 8484.0 283.205139 733891.0 286.187408 34354.0 301.215485 3384368.0 324.063416 7167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123586 PEPMASS=300.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Alitretinoin CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ INCHIAUX=SHGAZHPCJJPHSC-ZVCIMWCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123586 SCANS=21150 50.002239 2330.0 55.05479 3703.0 59.093369 2192.0 65.984756 2701.0 67.054581 11590.0 69.070351 28523.0 79.054604 18240.0 81.070282 22159.0 91.054527 17119.0 92.373802 2288.0 93.07029 23897.0 95.08577 22212.0 100.503281 2521.0 102.324631 2557.0 104.284439 3029.0 105.069878 46790.0 105.890297 2321.0 107.085411 42984.0 109.101196 10354.0 111.04425 17438.0 117.069611 11568.0 119.085548 42605.0 120.093224 10801.0 121.100861 18346.0 123.117081 4284.0 129.069473 5372.0 130.077866 2927.0 131.08551 23740.0 133.101135 35123.0 134.878174 2486.0 135.08017 5399.0 136.08429 4649.0 142.077713 5056.0 143.085449 37086.0 144.092789 11570.0 145.101181 49184.0 146.107681 3600.0 147.116547 14819.0 148.123077 3555.0 149.131897 3467.0 151.075073 4102.0 155.085297 10813.0 156.092911 17179.0 157.101181 53450.0 158.108017 11204.0 159.079987 3557.0 159.116684 32612.0 160.122757 12419.0 161.132614 38817.0 162.135452 3210.0 163.075333 16206.0 164.083344 21343.0 168.092514 2804.0 169.100906 13535.0 170.108704 12649.0 171.116776 42175.0 172.123505 4524.0 173.132645 26041.0 175.147736 13836.0 176.082733 5726.0 176.155075 11819.0 177.091125 3619.0 177.163513 10716.0 182.108673 4261.0 183.117172 21836.0 184.121643 3464.0 185.132507 49384.0 186.139648 4930.0 187.14856 3981.0 189.090729 5491.0 197.09549 12177.0 197.132065 14154.0 198.136368 5667.0 199.147736 17242.0 201.163727 14764.0 202.098419 3237.0 202.168961 2845.0 211.111313 17446.0 211.147552 2770.0 212.117798 3662.0 213.12912 3322.0 215.106018 10153.0 217.121704 5660.0 218.129181 5014.0 225.127594 3542.0 225.163025 4068.0 229.12352 19884.0 230.128967 15359.0 231.137482 5389.0 239.178741 12647.0 241.195541 3627.0 243.137787 11182.0 244.144821 10547.0 255.2108 35698.0 257.153473 5701.0 267.1745 4177.0 282.194946 3595.0 285.184845 41862.0 300.20636 139902.0 300.290344 3790.0 532.778442 2667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123587 PEPMASS=283.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Alitretinoin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+ INCHIAUX=SHGAZHPCJJPHSC-ZVCIMWCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123587 SCANS=21151 55.054798 29338.0 57.070332 17217.0 67.05452 20401.0 68.307617 2083.0 69.033813 5968.0 69.070312 182471.0 71.04924 3539.0 71.085747 5853.0 72.077751 2200.0 78.975616 2294.0 79.054466 5308.0 81.070221 27256.0 83.049423 3554.0 83.085602 15071.0 91.054527 4912.0 92.373833 2553.0 93.070137 18497.0 95.085571 34671.0 97.064934 5367.0 97.101387 5481.0 104.280373 2566.0 104.524788 2673.0 105.069687 21577.0 107.085564 22280.0 108.707169 2517.0 109.064568 13637.0 109.101288 25982.0 111.116913 27428.0 119.085487 29311.0 121.064758 39629.0 121.101463 19049.0 123.117172 21033.0 131.085236 10428.0 133.101227 18900.0 135.080383 29794.0 135.116516 13525.0 143.085815 12798.0 145.101242 21033.0 147.08046 5913.0 147.116821 13493.0 149.132446 4557.0 156.093262 5777.0 157.100967 23653.0 159.080948 23780.0 159.116684 18891.0 161.096344 23536.0 161.132584 25928.0 164.914261 2642.0 169.101318 3285.0 170.072296 3087.0 171.080536 12169.0 171.116562 18479.0 172.088654 8918.0 173.096252 33803.0 173.132004 12151.0 175.111694 10772.0 175.1483 19962.0 180.094284 3049.0 181.100586 3279.0 183.117432 3430.0 184.088608 14423.0 185.096085 105886.0 185.132828 5369.0 187.111694 12881.0 187.148041 20003.0 195.116943 5761.0 197.132217 3697.0 198.102829 3411.0 199.111801 64878.0 199.146439 9181.0 201.128891 18284.0 201.163208 13385.0 208.882965 22429.0 209.132111 10297.0 212.118347 3152.0 213.126831 36560.0 215.143753 4675.0 223.146866 3980.0 224.878723 2743.0 226.893799 3442.0 227.142822 30061.0 231.900055 10581.0 236.877213 4507.0 241.158218 3675.0 241.88443 11224.0 247.24086 5026.0 255.209549 16708.0 259.893799 13348.0 265.193695 12923.0 265.252441 4034.0 283.20517 389232.0 283.262726 22077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123588 PEPMASS=356.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H13N3O4S/c21-15(18-10-5-6-13-14(7-10)24-9-23-13)8-25-17-19-12-4-2-1-3-11(12)16(22)20-17/h1-7H,8-9H2,(H,18,21)(H,19,20,22) INCHIAUX=AAGYRUQWSQMMAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123588 SCANS=21152 51.023571 3104.0 65.039047 40839.0 77.038696 6345.0 80.01326 26815.0 80.049759 32572.0 85.205421 3296.0 88.293968 2933.0 92.049637 245471.0 104.049538 42444.0 105.03363 34681.0 108.044456 34237.0 110.060226 33961.0 120.044357 234848.0 120.05423 7658.0 129.045029 3613.0 132.044418 3578332.0 136.039322 13511.0 138.054977 167970.0 145.039001 6067.0 147.055389 16308.0 148.039291 217488.0 150.054947 869944.0 160.039505 6475.0 162.000717 41131.0 170.922882 3206.0 176.035187 3899.0 179.027161 4568.0 191.027252 729282.0 193.042007 12531.0 207.337082 3618.0 219.022186 3445270.0 219.867783 3529.0 239.132523 3189.0 330.651978 3361.0 338.059998 4193.0 356.069366 109679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123589 PEPMASS=354.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H13N3O4S/c21-15(18-10-5-6-13-14(7-10)24-9-23-13)8-25-17-19-12-4-2-1-3-11(12)16(22)20-17/h1-7H,8-9H2,(H,18,21)(H,19,20,22) INCHIAUX=AAGYRUQWSQMMAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123589 SCANS=21153 54.63726 2225.0 57.713112 2382.0 57.975159 71492.0 64.098183 2307.0 67.74147 2150.0 81.56665 2336.0 104.277847 2838.0 105.210777 2262.0 118.652184 3133.0 132.032822 15141.0 133.040665 111977.0 145.040588 44432.0 159.043549 14366.0 161.03569 31424.0 176.005676 5993.0 177.012909 125238.0 177.030777 4428.0 189.012939 12655.0 190.038147 3292.0 191.028854 52093.0 209.533127 2420.0 217.008224 10688.0 250.062317 15284.0 251.070099 85333.0 252.07814 124369.0 280.072784 400312.0 301.273895 2574.0 354.055481 59198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123590 PEPMASS=378.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-(4-hydroxyquinazolin-2-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(CSc1nc(O)c2ccccc2n1)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H13N3O4S/c21-15(18-10-5-6-13-14(7-10)24-9-23-13)8-25-17-19-12-4-2-1-3-11(12)16(22)20-17/h1-7H,8-9H2,(H,18,21)(H,19,20,22) INCHIAUX=AAGYRUQWSQMMAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123590 SCANS=21154 71.835533 2340.0 113.202858 2393.0 118.629707 2554.0 132.72049 2753.0 155.647217 2624.0 157.949219 2526.0 215.024185 5023.0 238.761963 2786.0 241.003876 55308.0 332.436218 2802.0 378.051453 1120619.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123591 PEPMASS=418.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-[2-(2-methylindol-3-yl)ethyl]-2-(3-nitrophenyl)-5-oxo-3-p yrroline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc23)C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C23H21N3O5/c1-13-17(18-8-3-4-9-19(18)24-13)10-11-25-21(20(14(2)27)22(28)23(25)29)15-6-5-7-16(12-15)26(30)31/h3-9,12,21,24,28H,10-11H2,1-2H3 INCHIAUX=XVHLETKJUXVTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123591 SCANS=21155 50.477558 2346.0 57.975052 9783.0 65.014137 13727.0 65.997841 3132.0 67.425499 2507.0 68.017616 3166.0 72.645958 2633.0 78.034363 11242.0 80.851677 2672.0 83.236656 2501.0 86.024429 5024.0 86.990646 2580.0 87.470749 2427.0 91.018951 4252.0 92.013931 16346.0 104.038101 28920.0 104.308502 2846.0 106.029694 10454.0 117.034538 95915.0 118.030144 5511.0 121.029297 4687.0 131.050552 3310.0 132.032837 34523.0 133.040634 214080.0 138.019302 5346.0 144.045715 5949.0 145.029434 91208.0 146.036591 26181.0 146.961685 3009.0 148.039703 5365.0 150.001663 33441.0 150.801559 3029.0 159.032272 13411.0 159.045273 20624.0 160.053421 3106.0 161.047043 4346.0 164.004105 5867.0 172.040573 4981.0 173.023621 4464.0 174.019516 3471.0 175.027466 165985.0 175.044708 6144.0 176.035156 40285.0 187.039642 4257.0 188.048721 47074.0 190.050461 25787.0 192.030304 14526.0 202.01474 4313.0 203.023468 3591.0 218.046783 19063.0 220.025467 4746.0 245.020752 14855.0 259.037964 3560.0 261.051971 15343.0 403.115845 11004.0 418.140564 945546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123592 PEPMASS=420.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-[2-(2-methylindol-3-yl)ethyl]-2-(3-nitrophenyl)-5-oxo-3-p yrroline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc23)C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C23H21N3O5/c1-13-17(18-8-3-4-9-19(18)24-13)10-11-25-21(20(14(2)27)22(28)23(25)29)15-6-5-7-16(12-15)26(30)31/h3-9,12,21,24,28H,10-11H2,1-2H3 INCHIAUX=XVHLETKJUXVTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123592 SCANS=21156 61.573898 3081.0 66.748039 2513.0 67.054337 2779.0 67.728973 2415.0 71.533852 2725.0 81.069977 3836.0 81.316902 3315.0 91.05423 5377.0 96.65477 2676.0 105.069313 3136.0 115.054337 13553.0 117.057243 17725.0 117.070099 32912.0 118.065086 4799.0 130.065292 29189.0 130.075027 3401.0 131.074692 3413.0 131.085419 25869.0 132.079483 2903.0 135.055267 3688.0 141.070038 21768.0 143.072922 509457.0 144.080994 5143.0 150.312393 2813.0 156.081665 6579.0 157.088135 19617.0 158.096436 2967369.0 166.019699 31103.0 167.027252 23590.0 176.034698 3831.0 203.027481 12901.0 204.03421 14016.0 217.042587 15331.0 259.718048 3476.0 357.163269 43513.0 375.172607 29450.0 402.145294 6187.0 403.181488 17403.0 420.153503 89907.0 420.210358 4912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123593 PEPMASS=442.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-[2-(2-methylindol-3-yl)ethyl]-2-(3-nitrophenyl)-5-oxo-3-p yrroline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc23)C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C23H21N3O5/c1-13-17(18-8-3-4-9-19(18)24-13)10-11-25-21(20(14(2)27)22(28)23(25)29)15-6-5-7-16(12-15)26(30)31/h3-9,12,21,24,28H,10-11H2,1-2H3 INCHIAUX=XVHLETKJUXVTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123593 SCANS=21157 50.713741 2627.0 57.800709 2535.0 60.628609 2587.0 67.610123 2187.0 67.681053 2513.0 81.018784 5258.0 94.026222 2813.0 116.679291 2844.0 135.881027 2566.0 158.096603 19433.0 183.518814 2562.0 206.151031 3372.0 208.131363 2311.0 208.523727 5335.0 220.167313 16066.0 241.988663 2755.0 248.162964 3135.0 250.178497 13054.0 252.137375 4372.0 280.134308 12758.0 281.141357 3658.0 283.376282 2612.0 285.04895 8647.0 371.186066 5065.0 412.154541 4050.0 414.181122 14932.0 442.13678 602329.0 442.191711 29136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123594 PEPMASS=837.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-4-hydroxy-1-[2-(2-methylindol-3-yl)ethyl]-2-(3-nitrophenyl)-5-oxo-3-p yrroline CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc23)C1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C23H21N3O5/c1-13-17(18-8-3-4-9-19(18)24-13)10-11-25-21(20(14(2)27)22(28)23(25)29)15-6-5-7-16(12-15)26(30)31/h3-9,12,21,24,28H,10-11H2,1-2H3 INCHIAUX=XVHLETKJUXVTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123594 SCANS=21158 82.415123 4162.0 117.034653 6228.0 145.029877 5304.0 175.026871 23978.0 188.048874 6513.0 206.101013 3542.0 418.140411 159979.0 809.553772 4181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123595 PEPMASS=389.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) 2-thienyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1 INCHI=InChI=1S/C23H20N2O2S/c1-27-16-10-8-15(9-11-16)22-21-18(17-5-2-3-6-19(17)24-21)12-13-25(22)23(26)20-7-4-14-28-20/h2-11,14,22,24H,12-13H2,1H3 INCHIAUX=JUELHKBMUAXLRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123595 SCANS=21159 51.853611 3271.0 52.152359 3070.0 52.166168 3034.0 56.388432 3274.0 78.046654 6195.0 82.995651 4111.0 91.054367 42757.0 95.049133 4844.0 96.968513 3625.0 97.010582 8392.0 98.989807 23677.0 103.054024 35198.0 109.064919 20700.0 110.98996 4782134.0 112.985489 21831.0 115.054298 82200.0 117.058327 7635.0 117.069969 180932.0 118.06459 4381.0 121.06485 1226211.0 128.050949 3983.0 128.062088 5773.0 129.000473 4711.0 130.041702 30288.0 130.065186 59010.0 133.065109 7587.0 136.075821 98581.0 137.059845 5322.0 140.016327 31689.0 142.065613 50668.0 143.07309 99624.0 144.080826 3478184.0 145.064774 359907.0 154.064972 59727.0 155.060364 17262.0 169.075607 26937.0 170.059662 37866.0 170.084412 13028.0 188.029694 4044.0 188.070496 54221.0 192.08049 15842.0 193.088135 7414.0 197.071045 13807.0 202.078186 6887.0 203.052979 71556.0 203.085068 3802.0 204.080627 34939.0 205.089249 4005.0 206.096771 16065.0 207.10434 17275.0 210.037262 20738.0 211.045197 15756.0 212.512848 3876.0 215.086182 3764.0 217.088409 41416.0 218.096344 104866.0 218.723114 3757.0 219.104431 83449.0 220.074677 27429.0 221.083267 24172.0 224.054016 5890.0 226.069122 4387.0 230.096481 240523.0 231.104095 123136.0 232.075592 36792.0 234.091522 25006.0 235.098709 62757.0 236.05275 120142.0 236.107056 17209.0 237.060883 4817.0 238.033081 5252.0 238.068207 18703.0 239.039719 377882.0 245.096329 3921.0 246.058426 128780.0 246.091324 99900.0 247.098877 172592.0 247.127548 7168.0 248.106812 14261.0 250.093018 4064.0 250.122711 143432.0 254.063278 186631.0 260.106354 49595.0 261.113464 15549.0 262.122345 410888.0 264.052826 3885.0 281.074036 2625356.0 361.100342 36613.0 389.131317 512921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123596 PEPMASS=411.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) 2-thienyl ketone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1 INCHI=InChI=1S/C23H20N2O2S/c1-27-16-10-8-15(9-11-16)22-21-18(17-5-2-3-6-19(17)24-21)12-13-25(22)23(26)20-7-4-14-28-20/h2-11,14,22,24H,12-13H2,1H3 INCHIAUX=JUELHKBMUAXLRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123596 SCANS=21160 51.08289 2519.0 51.141491 2553.0 52.804409 2143.0 76.151352 2437.0 99.92704 2013.0 99.973541 2444.0 101.489517 2043.0 157.99794 2432.0 160.49823 2263.0 161.998489 88921.0 255.415955 2421.0 266.146149 2721.0 272.105682 4610.0 346.929535 2503.0 365.191376 2427.0 372.215698 2396.0 411.113312 240839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123597 PEPMASS=387.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) 2-thienyl ketone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1 INCHI=InChI=1S/C23H20N2O2S/c1-27-16-10-8-15(9-11-16)22-21-18(17-5-2-3-6-19(17)24-21)12-13-25(22)23(26)20-7-4-14-28-20/h2-11,14,22,24H,12-13H2,1H3 INCHIAUX=JUELHKBMUAXLRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123597 SCANS=21161 56.518589 2352.0 62.38327 2056.0 66.753647 2252.0 82.995857 9808.0 92.995682 3069.0 106.580399 2383.0 108.990837 11766.0 112.985878 2770.0 116.295441 2454.0 118.664879 2439.0 119.460037 2436.0 124.89431 4715.0 135.595398 2448.0 180.990021 4131.0 182.049286 2843.0 192.988098 2896.0 199.20639 2286.0 204.989105 9818.0 208.735001 10561.0 226.803619 2669.0 232.076935 300634.0 233.084778 271230.0 242.987152 5100.0 248.108337 155808.0 254.985428 10313.0 266.05368 4032.0 316.980774 2863.0 328.023193 2500.0 341.372406 2503.0 342.979919 10087.0 366.935059 2670.0 366.981476 24449.0 386.974579 55337.0 387.117767 174444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123598 PEPMASS=433.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(4-methoxyphenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) 2-thienyl ketone CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1 INCHI=InChI=1S/C23H20N2O2S/c1-27-16-10-8-15(9-11-16)22-21-18(17-5-2-3-6-19(17)24-21)12-13-25(22)23(26)20-7-4-14-28-20/h2-11,14,22,24H,12-13H2,1H3 INCHIAUX=JUELHKBMUAXLRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123598 SCANS=21162 50.234032 2010.0 58.612991 2441.0 63.662739 2310.0 70.297447 2276.0 79.859863 2444.0 82.408203 3241.0 89.266457 2177.0 92.388672 2749.0 104.297722 2944.0 125.702744 2235.0 163.018082 2354.0 185.41713 2763.0 210.601257 3289.0 232.078293 4489.0 233.084335 3257.0 266.987061 3327.0 366.978668 4868.0 387.118256 9940.0 412.984741 3545.0 432.976532 25976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123599 PEPMASS=446.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-{5-[(6-nitro(2H-benzo[3,4-d]1,3-dioxolan-5-yl))methylene] -2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C19H12FN3O7S/c20-11-3-1-2-4-12(11)21-17(24)8-22-18(25)16(31-19(22)26)6-10-5-14-15(30-9-29-14)7-13(10)23(27)28/h1-7H,8-9H2,(H,21,24)/b16-6- INCHIAUX=SUTWCVAGCYNDMY-SOFYXZRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123599 SCANS=21163 53.002789 9895.0 54.57592 7152.0 55.018391 44536.0 56.01355 224550.0 56.016361 12363.0 63.023491 12154.0 63.1241 7854.0 64.018646 17856.0 65.038971 19413.0 66.010384 43215.0 67.018204 32460.0 68.013496 8559.0 68.979561 64020.0 68.997688 12746.0 70.995323 658601.0 78.034073 172025.0 82.995247 8546.0 90.033974 69021.0 92.049622 39506.0 93.176277 8475.0 94.995071 48089.0 96.044434 9691.0 97.010696 12825.0 104.049026 9401.0 104.282753 11270.0 106.028641 214303.0 108.021919 8252.0 108.044456 9736.0 109.010399 16525.0 110.006157 12249.0 112.055649 121730.0 114.034248 11416.0 116.049316 10612.0 119.990097 171113.0 120.019836 11545.0 122.005737 528614.0 122.989693 13513.0 124.055901 52936.0 133.028259 63327.0 133.038971 14341.0 133.827393 9107.0 134.005173 33277.0 134.02356 732894.0 136.022171 30836.0 136.039551 36318.0 137.023163 13398.0 138.000809 17941.0 144.044113 9244.0 146.036118 39962.0 147.98494 439456.0 148.038849 40314.0 150.000717 121234.0 150.018967 13662.0 159.013443 265723.0 159.028107 14569.0 159.044159 12592.0 160.03981 11090.0 161.022934 37421.0 161.046539 89141.0 162.00264 14884.0 162.018265 314146.0 162.033051 15128.0 163.02594 34270.0 163.049454 11809.0 164.033859 35073.0 165.000305 451291.0 165.995605 257346.0 172.039276 54780.0 173.02182 81236.0 173.047943 88867.0 174.017731 36299.0 174.031754 158864.0 176.033829 92607.0 177.000458 500682.0 177.995224 797819.0 178.010376 679099.0 179.003387 62986.0 180.011963 10930.0 180.994537 12856.0 181.990555 36686.0 184.040146 11875.0 185.999619 11940.0 187.008209 181035.0 188.016541 9378.0 188.033798 11146.0 188.999969 48300.0 189.023071 13159.0 189.04158 112639.0 190.008438 335727.0 191.017334 41742.0 192.011032 51350.0 192.995178 1193766.0 193.989075 233064.0 194.997803 42807.0 199.026093 12433.0 200.033936 1146904.0 201.018387 360661.0 201.041763 1583479.0 202.025772 71049.0 203.003021 18838.0 203.032089 10633.0 204.011932 18374.0 204.995407 2712284.0 205.01828 277298.0 205.990677 3869010.0 206.006668 913728.0 206.998367 47051.0 208.005661 16041.0 216.011078 3411626.0 216.997314 47132.0 217.018784 1097396.0 218.00293 746861.0 219.028503 221990.0 220.990143 38398.0 221.984161 548500.0 228.028732 8288885.0 232.004593 76662.0 232.990158 88081.0 233.013519 1324915.0 236.018478 14425.0 247.033493 11731.0 249.008575 78139.0 249.980316 444502.0 251.996689 15280.0 261.008514 1933318.0 267.990265 116309.0 279.008545 103197.0 292.998016 13467.0 295.000824 144280.0 306.959808 19273.0 307.000885 1093651.0 325.011749 12120089.0 326.538544 9809.0 327.015381 15648.0 334.996033 2368182.0 348.027252 122181.0 351.972656 10559.0 366.034088 59730.0 385.067841 17128.0 400.049591 36079.0 428.034576 102786.0 446.044281 17649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123600 PEPMASS=444.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-{5-[(6-nitro(2H-benzo[3,4-d]1,3-dioxolan-5-yl))methylene] -2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C19H12FN3O7S/c20-11-3-1-2-4-12(11)21-17(24)8-22-18(25)16(31-19(22)26)6-10-5-14-15(30-9-29-14)7-13(10)23(27)28/h1-7H,8-9H2,(H,21,24)/b16-6- INCHIAUX=SUTWCVAGCYNDMY-SOFYXZRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123600 SCANS=21164 57.97514 55365.0 60.749699 2595.0 65.998131 12583.0 76.018944 4221.0 81.993027 13430.0 90.034714 3922.0 100.003471 3437.0 110.040863 6445.0 115.980904 5643.0 118.029694 613457.0 134.006882 3827.0 134.02449 3927.0 146.024124 12561.0 147.986649 6101.0 147.998718 31335.0 148.994019 8813.0 149.006409 29885.0 150.001541 10927.0 155.038422 18536.0 158.007294 5437.0 161.006042 25343.0 162.019699 5175.0 163.993744 10561.0 173.035339 179496.0 177.001556 92029.0 177.996368 15853.0 178.012238 3260.0 184.039246 2858.0 185.40097 3245.0 186.001419 17875.0 187.008987 21458.0 188.017212 4303.0 189.001923 12227.0 190.015198 5298.0 193.041656 314903.0 196.833908 2931.0 205.991653 27369.0 210.472763 3441.0 210.492188 4347.0 215.004135 4386.0 216.012527 11229.0 220.990448 12185.0 221.517975 3277.0 222.004044 8856.0 230.999939 25335.0 232.006882 16839.0 260.001984 623751.0 274.885284 3122.0 307.001526 3593.0 361.031311 5745.0 397.027985 6472.0 444.030701 111774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123601 PEPMASS=468.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-{5-[(6-nitro(2H-benzo[3,4-d]1,3-dioxolan-5-yl))methylene] -2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C19H12FN3O7S/c20-11-3-1-2-4-12(11)21-17(24)8-22-18(25)16(31-19(22)26)6-10-5-14-15(30-9-29-14)7-13(10)23(27)28/h1-7H,8-9H2,(H,21,24)/b16-6- INCHIAUX=SUTWCVAGCYNDMY-SOFYXZRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123601 SCANS=21165 51.07655 2896.0 52.537331 2889.0 53.40094 3214.0 66.738197 3487.0 69.613167 3383.0 72.710091 2986.0 92.369667 3312.0 105.111343 2691.0 124.05471 4286.0 132.043991 4608.0 201.993881 5973.0 214.011078 18489.0 217.0383 12643.0 260.256561 3296.0 268.999756 4486.0 304.998383 21808.0 399.044006 16619.0 408.060333 7273.0 438.027496 5901.0 451.023773 248179.0 465.411224 4449.0 468.026733 6499931.0 470.66037 5761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123602 PEPMASS=480.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-{5-[(6-nitro(2H-benzo[3,4-d]1,3-dioxolan-5-yl))methylene] -2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C19H12FN3O7S/c20-11-3-1-2-4-12(11)21-17(24)8-22-18(25)16(31-19(22)26)6-10-5-14-15(30-9-29-14)7-13(10)23(27)28/h1-7H,8-9H2,(H,21,24)/b16-6- INCHIAUX=SUTWCVAGCYNDMY-SOFYXZRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123602 SCANS=21166 55.16964 2425.0 63.075081 2684.0 68.05632 2146.0 82.412598 2760.0 95.458298 2749.0 116.100693 2788.0 118.677849 2302.0 128.05397 2257.0 137.489487 2562.0 209.172516 10699.0 265.521149 2448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123603 PEPMASS=330.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-9-3-5-10(6-4-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=ZHAOBWFDPQHEGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123603 SCANS=21167 57.045101 4019.0 58.995338 4055.0 59.305031 2973.0 61.704498 2996.0 66.740601 2821.0 73.951622 3916.0 84.985497 13665.0 91.054176 24596.0 92.377647 3538.0 93.069893 57518.0 98.984329 4251.0 103.054207 5716.0 105.06958 21401.0 106.039284 3709.0 107.023811 3903.0 107.072884 3770.0 108.055199 12057.0 111.042686 4279.0 118.065048 20070.0 120.08065 200848.0 124.050697 14319.0 126.011108 3646.0 130.064987 6983.0 131.072845 68295.0 133.051575 17234.0 137.045563 65418.0 139.991074 30015.0 146.060013 32951.0 148.075439 15644.0 149.045609 82927.0 150.012161 3077.0 150.053391 105576.0 150.995544 23583.0 151.061249 242031.0 152.027054 4336.0 153.022568 13122.0 154.006927 10487.0 161.04538 16154.0 162.053375 55461.0 163.061188 96719.0 168.022095 55779.0 170.038376 3602.0 177.022812 5242.0 181.017609 823888.0 182.024948 3435.0 183.032776 14540.0 186.033295 11334.0 195.033325 2169839.0 213.044128 22138.0 222.044846 5494.0 223.028107 2650722.0 236.06015 19539.0 271.471252 3766.0 312.089844 21126.0 330.101471 57522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123604 PEPMASS=328.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-9-3-5-10(6-4-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=ZHAOBWFDPQHEGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123604 SCANS=21168 57.029018 2185.0 57.834881 2571.0 57.975189 25569.0 61.987968 4977.0 65.014091 3539.0 65.998238 9779.0 73.94648 2804.0 73.954224 3116.0 79.0299 61920.0 85.048813 2426.0 92.025002 3648.0 101.623001 2249.0 106.04097 26458.0 110.386932 2294.0 114.901337 2422.0 122.035622 2774.0 134.023285 35957.0 135.031723 2721.0 136.210022 2926.0 137.005264 2708.0 138.013031 24320.0 144.045486 25721.0 147.031342 21264.0 149.046753 431076.0 152.028778 16399.0 165.041672 12109.0 178.033096 48327.0 179.003067 136199.0 180.011047 678318.0 181.01886 214212.0 181.037491 3840.0 190.050186 2560.0 191.946243 4323.0 193.018082 17496.0 195.034256 58853.0 211.097931 3676.0 221.014359 38854.0 254.104767 56084.0 320.866089 2811.0 328.08725 222414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123605 PEPMASS=352.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(9-methyl-6-oxohydropurin-8-ylthio)-N-(4-methylphenyl)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C15H15N5O2S/c1-9-3-5-10(6-4-9)18-11(21)7-23-15-19-12-13(20(15)2)16-8-17-14(12)22/h3-6,8H,7H2,1-2H3,(H,18,21)(H,16,17,22) INCHIAUX=ZHAOBWFDPQHEGQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123605 SCANS=21169 54.245361 2333.0 66.736938 2312.0 74.893967 2517.0 77.847763 2522.0 92.370399 3119.0 95.72477 2538.0 116.08387 2567.0 148.456177 2443.0 173.043777 4116.0 188.791626 2794.0 204.007507 45539.0 241.729523 2898.0 245.009995 14533.0 274.405792 2917.0 352.083191 2161233.0 367.066132 2967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123606 PEPMASS=404.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-bromophenyl)-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(Br)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C19H18BrNO4/c1-12-18(19(23)25-10-9-24-2)16-11-15(22)7-8-17(16)21(12)14-5-3-13(20)4-6-14/h3-8,11,22H,9-10H2,1-2H3 INCHIAUX=WUHNUKMYHIABFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123606 SCANS=21170 53.749802 2655.0 54.37891 2592.0 56.105221 2574.0 59.049561 3157.0 71.449608 2591.0 82.392471 2986.0 88.854782 3681.0 89.66301 2636.0 90.330917 2943.0 92.374992 3858.0 101.878357 2799.0 118.649338 3939.0 119.976967 2747.0 120.668419 2934.0 129.506592 2323.0 141.540207 2743.0 144.11145 2727.0 157.964828 3159.0 192.080002 22214.0 193.088989 20116.0 204.080429 43648.0 206.058624 12560.0 213.009811 2827.0 213.127838 4176.0 220.075104 390140.0 221.082962 282548.0 234.053406 3342.0 248.069931 264965.0 249.077728 78215.0 281.067932 50267.0 300.002014 24257.0 312.972321 71271.0 319.338531 3150.0 327.995758 2488488.0 404.106171 5700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123607 PEPMASS=426.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(4-bromophenyl)-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2ccc(Br)cc2)c2ccc(O)cc12 INCHI=InChI=1S/C19H18BrNO4/c1-12-18(19(23)25-10-9-24-2)16-11-15(22)7-8-17(16)21(12)14-5-3-13(20)4-6-14/h3-8,11,22H,9-10H2,1-2H3 INCHIAUX=WUHNUKMYHIABFE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123607 SCANS=21171 87.533508 2285.0 104.111778 2327.0 104.2929 3630.0 106.590393 2409.0 108.746323 2284.0 175.977814 2509.0 209.087494 10110.0 250.084091 3974.0 297.940796 2751.0 300.535339 2278.0 301.356323 2582.0 326.065643 2536.0 426.029907 270579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123608 PEPMASS=385.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=25-Hydroxycholesterol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 INCHIAUX=INBGSXNNRGWLJU-ZHHJOTBYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123608 SCANS=21172 53.039391 58778.0 55.055 553431.0 57.070591 709879.0 63.541679 64233.0 67.054916 1217709.0 68.877403 51134.0 69.070503 1607622.0 71.086281 603571.0 72.733513 59729.0 79.055038 542713.0 81.070534 2012825.0 83.086037 916068.0 85.101631 279658.0 91.054642 981716.0 93.070343 1071095.0 95.079536 93165.0 95.086029 1992747.0 97.065514 69387.0 97.101807 416341.0 104.291443 75640.0 105.070312 1508321.0 106.768333 61688.0 107.0858 1117564.0 109.065018 104325.0 109.101532 1511248.0 111.11692 230648.0 117.070267 607179.0 119.085739 1117582.0 121.101372 866722.0 123.117264 431215.0 125.132439 71896.0 129.069962 70400.0 131.0858 1090570.0 133.101181 1809903.0 135.116623 559486.0 137.132767 93630.0 143.08551 335898.0 145.101227 1727559.0 145.113464 111391.0 147.116898 1039880.0 149.132446 434062.0 151.111588 509901.0 157.101028 504080.0 159.116898 2278143.0 161.132584 632085.0 163.111679 289199.0 163.148209 254498.0 165.126251 91602.0 165.163605 90165.0 171.117004 456682.0 173.132675 644559.0 175.147873 300063.0 177.128113 197400.0 179.179321 88927.0 185.132217 392751.0 187.147934 902933.0 189.163574 124746.0 191.180008 110927.0 193.195145 87039.0 199.147842 427390.0 201.164368 429268.0 203.17926 126815.0 205.158707 225381.0 205.196014 66052.0 213.163528 583894.0 215.179596 302891.0 217.193756 71991.0 219.210159 121822.0 227.179749 270826.0 231.17392 225887.0 233.225739 359442.0 241.194672 330039.0 247.243134 77377.0 255.211548 219614.0 257.226685 233603.0 259.205383 94646.0 259.240601 61415.0 271.242371 90707.0 283.242157 96248.0 285.257172 103614.0 311.27243 223210.0 325.289032 113983.0 367.335419 5398346.0 385.288635 144564.0 385.345795 4108981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123609 PEPMASS=452.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-10-15(30-2)8-9-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=GYDVPNSQHRIJMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123609 SCANS=21173 70.040451 3442.0 105.069748 5663.0 118.065147 5963.0 130.064972 53510.0 131.072678 5011.0 131.482697 4067.0 134.059799 4681.0 134.972504 3852.0 135.026459 4879.0 138.055099 4486.0 145.076004 20160.0 148.022125 3619.0 148.075943 12583.0 150.036835 14436.0 156.067093 4036.0 157.075226 28789.0 158.059845 23350.0 158.083252 7435.0 159.067215 18371.0 160.075348 4296.0 162.036972 295566.0 162.052841 16816.0 163.04628 5681.0 164.052582 41478.0 169.076065 30588.0 172.086502 82891.0 174.037079 13722.0 175.032379 34905.0 184.086929 28695.0 185.071793 5888.0 185.095169 19159.0 189.04776 249439.0 190.031693 318663.0 193.042755 125945.0 198.065369 27852.0 199.030701 6584.0 201.047745 6317.0 202.042511 58745.0 207.059418 6108.0 211.073715 17275.0 212.081497 958549.0 213.089096 107349.0 216.05867 193645.0 217.043274 26749.0 217.063461 4164.0 228.059143 6450.0 230.037857 563830.0 237.07605 26550.0 238.084351 95861.0 239.092758 8461.0 243.068787 5016.0 244.053406 3250703.0 253.053375 31297.0 256.040802 13822.0 257.048523 249640.0 262.063873 102059.0 270.056915 3796.0 271.064117 1885502.0 296.079254 4958.0 299.059052 4254225.0 300.403564 4260.0 452.078918 183525.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123610 PEPMASS=450.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-10-15(30-2)8-9-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=GYDVPNSQHRIJMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123610 SCANS=21174 55.989639 3421.0 57.97514 261516.0 58.80674 2890.0 58.968861 2791.0 65.014061 416874.0 65.998093 249550.0 68.01371 27134.0 69.009003 6062.0 70.496391 2985.0 89.730698 3435.0 92.025223 210144.0 93.009117 20873.0 93.628838 3391.0 95.9786 4832.0 96.986397 5429.0 107.01236 5593.0 123.026939 4402.0 131.06105 12640.0 135.031311 15849.0 147.031265 4876.0 154.924545 3930.0 155.061401 2285922.0 156.056686 47755.0 161.012726 6093.0 176.03447 4287.0 182.07225 99715.0 187.03334 57327.0 193.991699 66395.0 196.073822 3329.0 197.059418 143850.0 198.067398 50167.0 209.014999 46938.0 214.024292 5075.0 214.044586 17114.0 223.061874 14613.0 224.038635 122568.0 224.839706 3939.0 225.078186 1863435.0 228.023438 63059.0 228.059189 5403.0 236.069656 29070.0 237.077927 18259.0 238.085373 3733.0 241.073105 26327.0 255.034653 556986.0 256.04245 757974.0 257.050415 242843.0 257.073975 5094.0 264.065399 7716.0 269.049866 62840.0 271.06604 274555.0 297.045105 154330.0 304.956512 4407.0 318.098816 6266.0 346.048889 5268.0 346.09494 96350.0 361.11499 18455.0 376.141357 361320.0 430.057343 15102.0 450.124054 430313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123611 PEPMASS=474.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-10-15(30-2)8-9-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=GYDVPNSQHRIJMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123611 SCANS=21175 73.941994 3088.0 94.580643 2909.0 104.265892 3166.0 139.061981 2849.0 160.036987 6188.0 171.027374 80281.0 186.015427 3767.0 202.99971 7316.0 210.650009 5098.0 249.074234 6052.0 261.073517 24989.0 279.030365 138385.0 280.03894 54972.0 281.045685 22157.0 289.070129 3851.0 292.038513 4510.0 293.045959 44877.0 294.054504 61756.0 321.040405 77999.0 326.419281 3606.0 442.093201 3998.0 444.072418 130112.0 459.09668 51392.0 471.458191 4496.0 474.119812 3592574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123612 PEPMASS=410.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=[1-ethyl-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc21 INCHI=InChI=1S/C25H21N3O3/c1-2-28-20-16-10-9-15-19(20)21(24(30)26-18-13-7-4-8-14-18)22(25(28)31)27-23(29)17-11-5-3-6-12-17/h3-16H,2H2,1H3,(H,26,30)(H,27,29) INCHIAUX=FSYBTZUSYJTTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123612 SCANS=21176 73.959717 2706.0 75.981949 2491.0 104.297302 2462.0 121.029778 3868.0 122.065781 2798.0 130.128525 2310.0 132.04538 51128.0 160.076614 155342.0 180.559006 2613.0 185.071777 19971.0 263.11908 11414.0 264.103394 5877.0 291.11377 48611.0 410.151459 118941.0 456.69693 2355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123613 PEPMASS=434.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[1-ethyl-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc21 INCHI=InChI=1S/C25H21N3O3/c1-2-28-20-16-10-9-15-19(20)21(24(30)26-18-13-7-4-8-14-18)22(25(28)31)27-23(29)17-11-5-3-6-12-17/h3-16H,2H2,1H3,(H,26,30)(H,27,29) INCHIAUX=FSYBTZUSYJTTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123613 SCANS=21177 66.732368 2888.0 73.941711 2639.0 78.191116 2658.0 78.966347 2347.0 85.30265 2212.0 92.364243 2805.0 105.03373 15066.0 119.220718 2465.0 180.08078 4977.0 187.086197 3140.0 194.058289 4512.0 194.827911 2443.0 297.099457 3745.0 313.097748 3986.0 341.089386 109185.0 434.147003 162474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123614 PEPMASS=412.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=[1-ethyl-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)]-N-benzamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(=O)c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc21 INCHI=InChI=1S/C25H21N3O3/c1-2-28-20-16-10-9-15-19(20)21(24(30)26-18-13-7-4-8-14-18)22(25(28)31)27-23(29)17-11-5-3-6-12-17/h3-16H,2H2,1H3,(H,26,30)(H,27,29) INCHIAUX=FSYBTZUSYJTTCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123614 SCANS=21178 51.023392 3465.0 53.03904 35236.0 81.033836 3240.0 82.387047 2890.0 92.502029 2192.0 95.049141 10604.0 105.03347 453309.0 106.036797 2846.0 116.049393 3549.0 180.080246 11422.0 200.171478 2448.0 235.009491 2446.0 247.086304 5252.0 274.796539 2714.0 275.117523 12917.0 319.10733 246473.0 378.460083 2566.0 412.114807 13877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123615 PEPMASS=591.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(4-ethylphenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C39H30N2O4/c1-2-24-20-22-26(23-21-24)32(33-37(43)30-18-11-17-28(35(30)40-38(33)44)25-12-5-3-6-13-25)34-36(42)29-16-9-10-19-31(29)41(39(34)45)27-14-7-4-8-15-27/h3-23,32,42H,2H2,1H3,(H2,40,43,44) INCHIAUX=FEOUZTHPXRJPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123615 SCANS=21179 50.172989 3616.0 71.260674 3589.0 76.962997 3651.0 80.15934 3382.0 83.320038 3747.0 89.038757 16327.0 91.054466 17754.0 92.049828 6750.0 104.304916 4111.0 109.992332 3450.0 111.044113 4678.0 116.049004 30759.0 117.069763 16558.0 131.085037 27300.0 133.618698 3682.0 141.069366 6836.0 144.043762 16176.0 149.30809 4323.0 159.080322 20848.0 162.054642 485441.0 165.069748 5889.0 167.07312 20605.0 168.080597 148809.0 170.096252 23841.0 180.080612 23990.0 182.095795 13781.0 194.093719 4170.0 195.066742 6423.0 196.075378 1475088.0 198.123856 4441.0 204.080246 15250.0 210.091171 54848.0 220.075623 18721.0 222.090027 8320.0 224.07048 6830.0 232.076263 4919.0 237.078339 8304.0 238.085648 7984820.0 239.042374 4429.0 248.070267 38228.0 250.085556 161787.0 266.079346 5691.0 269.120056 5218.0 285.244751 3472.0 286.159241 14821.0 293.11792 4602.0 298.121918 4439.0 298.157379 15110.0 308.141968 17727.0 310.118622 5119.0 324.100647 7595.0 325.10968 5649.0 326.15332 7325.0 336.138 15422.0 338.118958 4561.0 354.147736 314249.0 591.221802 21037.0 591.370789 5073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123616 PEPMASS=613.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(4-ethylphenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C39H30N2O4/c1-2-24-20-22-26(23-21-24)32(33-37(43)30-18-11-17-28(35(30)40-38(33)44)25-12-5-3-6-13-25)34-36(42)29-16-9-10-19-31(29)41(39(34)45)27-14-7-4-8-15-27/h3-23,32,42H,2H2,1H3,(H2,40,43,44) INCHIAUX=FEOUZTHPXRJPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123616 SCANS=21180 58.06543 6148.0 59.120159 3076.0 66.755814 3666.0 88.44651 2662.0 115.00856 2852.0 130.66275 3146.0 137.166931 2665.0 141.7733 2986.0 249.584152 3338.0 260.067566 2055335.0 260.464844 2946.0 278.078705 21211.0 301.094025 109868.0 376.129639 482185.0 404.911621 3018.0 417.156891 21344.0 508.60318 3565.0 612.643921 7409.0 613.206604 6705.0 613.325989 3562.0 613.431335 6542.0 613.640991 3968.0 626.891113 3182.0 628.948853 3540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123617 PEPMASS=589.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[(4-ethylphenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C39H30N2O4/c1-2-24-20-22-26(23-21-24)32(33-37(43)30-18-11-17-28(35(30)40-38(33)44)25-12-5-3-6-13-25)34-36(42)29-16-9-10-19-31(29)41(39(34)45)27-14-7-4-8-15-27/h3-23,32,42H,2H2,1H3,(H2,40,43,44) INCHIAUX=FEOUZTHPXRJPIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123617 SCANS=21181 93.034576 34733.0 112.98558 175798.0 116.042061 4476.0 116.050568 78150.0 142.0298 29262.0 160.040359 68422.0 169.564758 3077.0 180.973175 15139.0 192.082047 49354.0 236.071823 1945570.0 248.960739 74917.0 316.947235 46299.0 384.934845 5457.0 443.45636 3801.0 504.412445 3970.0 568.96405 3136.0 588.976501 13247.0 617.418274 3299.0 909.916748 3531.0 935.458923 3361.0 1169.794312 4348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123618 PEPMASS=312.159 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isotetrandrine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-XZWHSSHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123618 SCANS=21182 53.039028 5020.0 56.049938 5568.0 56.528919 3599.0 57.05772 4267.0 58.0658 29188.0 61.184559 4075.0 64.184601 3623.0 65.038948 16358.0 67.054527 5903.0 67.827927 3474.0 79.05455 46622.0 81.069923 35480.0 82.395668 4160.0 91.05439 156205.0 91.060806 6256.0 92.062439 44759.0 93.070023 8443.0 94.041298 18356.0 95.049347 37620.0 103.054024 43616.0 105.03334 4637.0 105.069817 62411.0 107.049103 251309.0 108.057182 65654.0 109.064827 80067.0 115.053993 35341.0 117.069801 55801.0 118.064934 4258.0 118.648453 3818.0 119.049156 18136.0 119.085648 4925.0 121.064758 178424.0 122.072617 527577.0 123.043823 18168.0 123.075768 20295.0 128.062088 17213.0 129.069824 31640.0 130.076096 4990.0 131.048965 50569.0 131.074387 4285.0 132.056503 7461.0 132.080551 16961.0 133.064728 62963.0 134.072327 21481.0 135.044281 7398.0 135.080124 37785.0 137.059692 109882.0 141.070038 6173.0 143.048904 28060.0 144.057007 18958.0 144.080978 15821.0 145.05249 5851.0 145.064621 96501.0 146.059967 4808.0 146.072052 27219.0 146.095993 31259.0 147.04364 7346.0 147.080368 34682.0 148.075455 28019.0 149.059845 22603.0 149.083374 8612.0 150.067749 6006.0 150.090942 4170.0 151.075653 28213.0 152.062424 5020.0 153.070465 5414.0 155.061295 5352.0 157.06456 7348.0 157.961533 3708.0 158.058243 5942.0 158.072586 112420.0 159.080185 26503.0 160.051697 21144.0 160.07489 39553.0 160.088379 7519.0 160.111618 6820.0 161.060165 51743.0 161.083084 59612.0 162.068161 6894.0 162.091095 61940.0 163.075974 27800.0 163.098434 6642.0 164.070557 17934.0 165.070236 15111.0 165.090927 8319.0 166.077332 5969.0 167.070038 7895.0 167.085236 22406.0 168.075653 3509.0 168.091095 3942.0 171.079514 6036.0 172.07373 4552.0 173.059433 75831.0 174.067398 19165.0 174.091171 132553.0 174.107635 7513.0 175.080521 157067.0 175.098663 53201.0 175.582031 8385.0 176.070099 14991.0 176.084381 23496.0 176.106186 35912.0 177.077805 56768.0 177.092728 5902.0 178.087128 46003.0 179.085342 24990.0 181.064194 9188.0 182.072205 8587.0 182.089249 14418.0 182.592239 4264.0 183.078979 8291.0 184.087997 8302.0 187.098953 7410.0 188.08374 138441.0 188.106735 16333.0 189.078003 19499.0 189.114304 17689.0 189.588364 7552.0 190.085983 159051.0 190.589417 5693.0 191.068619 4295.0 191.095078 62932.0 192.065643 15935.0 192.102753 40345.0 193.101715 8461.0 194.072357 5926.0 195.079803 48513.0 196.087128 17479.0 197.059647 9314.0 197.094543 23469.0 197.594391 6559.0 198.069427 8985.0 198.101791 196843.0 198.602768 28411.0 199.074112 6139.0 199.110886 6936.0 200.064041 4203.0 200.084305 5329.0 202.085358 6742.0 204.064529 17231.0 204.101974 80054.0 205.10788 25533.0 206.081543 78990.0 206.117737 6304.0 207.080139 38841.0 208.088135 35921.0 208.595917 6091.0 209.095856 39013.0 210.067108 13896.0 210.102905 7978.0 211.074585 65016.0 211.111664 8198.0 212.082092 19593.0 212.581207 7946.0 213.091324 94558.0 213.165726 4448.0 214.095718 16609.0 218.073227 4257.0 219.080795 44214.0 220.092346 24585.0 220.595734 5332.0 221.059418 14920.0 221.095612 41295.0 222.066696 6208.0 222.102875 30869.0 222.611694 4896.0 223.075089 46147.0 223.111603 19776.0 224.082611 40353.0 225.091354 41712.0 226.098373 24177.0 227.106339 88957.0 232.086914 5795.0 233.095337 24792.0 234.068069 5285.0 234.103119 16295.0 235.075348 30398.0 235.110992 15297.0 235.601669 17612.0 236.082535 33937.0 237.090256 55137.0 238.098526 46186.0 239.069382 8944.0 239.106644 54646.0 240.078674 6328.0 240.111588 9312.0 241.08403 7851.0 241.121887 21585.0 247.074265 7105.0 248.082367 16555.0 249.090042 39901.0 250.098206 22788.0 251.074066 7378.0 251.103973 55664.0 252.078476 5655.0 252.113388 25617.0 253.085968 33402.0 253.120728 13777.0 254.09288 14399.0 254.123627 4959.0 255.09877 8910.0 261.090118 8794.0 262.098267 6350.0 263.105988 15612.0 264.079376 7421.0 264.113403 13836.0 265.085876 22047.0 265.121155 15136.0 266.09079 8612.0 267.10141 34768.0 268.109283 7148.0 269.082916 4945.0 269.117157 16644.0 273.614594 5135.0 277.084991 8951.0 279.099945 48152.0 280.107483 27097.0 281.083313 5451.0 281.11441 33978.0 281.616821 7844.0 283.129303 6328.0 288.923615 5221.0 289.122009 14615.0 290.637787 20265.0 291.101227 7024.0 294.12326 46094.0 295.096924 21503.0 296.145905 11766.0 296.637787 308591.0 297.140198 65033.0 297.644928 51035.0 298.147308 6582.0 299.127258 6625.0 304.143738 5826.0 304.647797 25059.0 306.112946 6257.0 306.968872 4093.0 308.127502 16747.0 310.115723 8273.0 311.649719 5600.0 312.158905 7080108.0 312.660339 1417313.0 320.127258 70198.0 322.143799 5059.0 323.112518 4263.0 326.137909 6428.0 332.12793 5734.0 332.670654 6498.0 335.138885 16227.0 336.120453 7488.0 337.153412 25084.0 337.197021 4735.0 338.135956 17533.0 339.140625 4539.0 340.152985 45654.0 341.112427 5856.0 349.15332 7820.0 350.137299 28169.0 351.137238 5003.0 352.151001 8439.0 354.171112 8145.0 355.130554 5449.0 357.10733 4573.0 357.150177 5469.0 366.170654 37772.0 368.172485 5999.0 371.125641 5692.0 373.14209 6000.0 378.169739 5611.0 379.166107 16321.0 381.183228 46223.0 383.192902 15611.0 395.195679 5271.0 396.155426 6403.0 397.155945 6455.0 410.177216 47883.0 412.151489 57980.0 413.156097 6747.0 426.169495 16686.0 429.157288 15426.0 442.204834 18423.0 455.194153 5051.0 456.214813 22289.0 458.196136 27618.0 462.205475 18157.0 470.197968 5098.0 475.19809 27235.0 490.200378 3899.0 491.189545 8374.0 501.16272 6657.0 501.235504 48320.0 502.242371 6953.0 503.18689 19534.0 508.244812 19606.0 518.19342 28824.0 519.186951 9194.0 534.225159 42614.0 535.225159 5416.0 536.245178 12564.0 549.228149 14523.0 550.223999 9062.0 564.233948 27664.0 565.23877 4639.0 580.268433 314082.0 581.272644 55976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123619 PEPMASS=623.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isotetrandrine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3 INCHI=InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1 INCHIAUX=WVTKBKWTSCPRNU-XZWHSSHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123619 SCANS=21183 58.065609 12501.0 63.2962 2784.0 69.949242 2984.0 72.163872 3113.0 91.054314 7529.0 121.06472 6324.0 126.38797 3047.0 131.049713 3826.0 137.060303 4952.0 144.05722 3464.0 144.081802 4710.0 145.064514 5632.0 146.09639 61001.0 147.080322 5001.0 148.075333 6331.0 157.967636 3022.0 159.081207 4163.0 160.075897 13405.0 161.060776 3330.0 161.083588 4217.0 162.091232 41105.0 165.071762 3584.0 174.091263 249641.0 175.099655 13003.0 176.070175 6519.0 176.106934 30998.0 177.078293 19548.0 178.085571 3807.0 188.070389 4203.0 188.106491 5562.0 190.086258 36630.0 191.09494 11874.0 192.102539 17812.0 204.101303 14544.0 206.079758 3334.0 209.096512 5905.0 211.074677 4693.0 213.090302 4603.0 227.106461 13318.0 235.07518 6212.0 237.08963 6487.0 239.106705 4839.0 253.086472 3533.0 294.114471 3803.0 305.106384 3067.0 307.118225 5017.0 308.127594 2982.0 320.128387 4069.0 322.145966 4029.0 324.120636 3898.0 326.137085 3685.0 335.140259 17733.0 336.119659 4529.0 338.138397 18524.0 340.1521 5721.0 347.14624 3722.0 348.146301 3893.0 349.153473 20563.0 350.139862 4823.0 363.169952 7478.0 364.178284 6651.0 365.147766 3513.0 381.180206 88279.0 530.198486 3636.0 576.236206 4960.0 580.268799 4418.0 592.275696 5908.0 593.307129 4708.0 623.31073 941791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123620 PEPMASS=359.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=LITHOCHOLIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123620 SCANS=21184 51.923691 2245.0 53.039021 11368.0 55.01836 4146.0 55.023312 2954.0 55.054729 81037.0 57.070271 11367.0 59.049561 3514.0 65.039017 6949.0 67.054642 251633.0 69.070297 124674.0 71.049294 3987.0 73.065071 3705.0 79.05455 152161.0 81.070137 461240.0 83.049156 16804.0 83.080612 4616.0 83.085777 82489.0 85.064903 22503.0 89.112099 2978.0 91.048233 4368.0 91.054291 68644.0 92.366013 3997.0 93.069992 363869.0 95.085632 488739.0 97.064583 16782.0 97.101013 29522.0 99.044037 3912.0 101.059891 20118.0 105.069908 105427.0 107.085533 356721.0 109.064453 4137.0 109.101173 239283.0 111.080147 3815.0 111.116623 5316.0 115.075447 6107.0 117.069801 11881.0 118.640556 2812.0 119.076714 4065.0 119.085602 98134.0 121.06459 11873.0 121.101173 344277.0 123.080704 9346.0 123.116623 64794.0 125.174568 2817.0 127.075623 4121.0 129.091599 3212.0 131.08548 14151.0 133.101196 99793.0 135.080811 22865.0 135.116821 338207.0 137.095947 5406.0 137.132462 20925.0 139.075745 4389.0 143.085434 13499.0 145.101181 29490.0 147.116898 78587.0 149.095749 16185.0 149.132492 191683.0 151.111847 6462.0 151.148392 7082.0 153.090744 21410.0 155.106506 3449.0 157.101379 6888.0 159.116608 32832.0 161.097122 3967.0 161.132553 48191.0 163.111832 24640.0 163.13356 5129.0 163.14798 105818.0 165.125641 3149.0 165.16391 3622.0 167.106567 27981.0 169.121857 3324.0 171.116547 5922.0 173.132553 13541.0 175.111435 3866.0 175.148056 37390.0 177.127213 26172.0 177.163773 57225.0 179.106506 3665.0 181.122604 43919.0 185.131943 11300.0 187.147415 5361.0 189.163254 40530.0 191.142532 16187.0 191.178955 17635.0 193.12175 3204.0 195.138 106143.0 199.147217 4738.0 201.162674 5759.0 203.141693 3533.0 203.179321 30581.0 205.158585 13319.0 205.193832 8777.0 207.137772 5742.0 209.153763 42281.0 213.162735 3860.0 215.172943 3138.0 217.159195 4104.0 217.195099 17395.0 221.153854 22933.0 223.168808 18504.0 227.179214 4787.0 231.175461 9369.0 231.209961 19040.0 235.168671 31288.0 237.182617 9962.0 245.225891 16482.0 249.184708 53833.0 263.200195 45047.0 277.215363 11483.0 289.216309 4488.0 299.272217 4439.0 303.231415 6638.0 323.27298 32286.0 341.282776 48918.0 357.37674 3339.0 359.294098 679671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123621 PEPMASS=421.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=LITHOCHOLIC ACID CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123621 SCANS=21185 60.53265 2753.0 70.20298 2302.0 73.162308 2285.0 82.391197 3223.0 88.834602 2323.0 117.257751 2682.0 120.962227 5859.0 131.773376 2429.0 136.196625 2914.0 148.956879 48204.0 150.326263 2137.0 155.005524 2626.0 216.944382 14015.0 284.932892 19037.0 347.342804 2416.0 375.290375 498705.0 393.302063 3282.0 854.604309 3971.0 864.882324 2603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123622 PEPMASS=375.29 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=LITHOCHOLIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C INCHI=InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1 INCHIAUX=SMEROWZSTRWXGI-HVATVPOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123622 SCANS=21186 66.745911 2912.0 68.585182 2786.0 75.407692 2634.0 82.403458 2868.0 102.956703 17971.0 110.360413 2660.0 157.974274 3294.0 170.944733 3619.0 332.177673 3015.0 375.290558 4807011.0 393.300537 36783.0 546.103027 3188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123623 PEPMASS=378.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)(1-hydroxy-9,10-dioxo(2-anthryl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1O)C(=O)c1ccccc1C2=O INCHI=InChI=1S/C21H12ClNO4/c22-11-5-7-12(8-6-11)23-21(27)16-10-9-15-17(20(16)26)19(25)14-4-2-1-3-13(14)18(15)24/h1-10,26H,(H,23,27) INCHIAUX=ZVNXMCBLBISSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123623 SCANS=21187 50.417889 3077.0 63.570621 2956.0 65.551826 2814.0 92.386421 4275.0 121.503929 2959.0 139.054245 537846.0 167.049194 995664.0 187.42514 2715.0 188.676346 2759.0 195.043808 4417.0 223.038986 148401.0 241.050049 3615.0 251.033691 1013783.0 267.90271 3352.0 269.044281 2726984.0 271.049011 3841.0 311.088074 3362.0 360.040558 11136.0 378.051788 17565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123624 PEPMASS=376.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)(1-hydroxy-9,10-dioxo(2-anthryl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1O)C(=O)c1ccccc1C2=O INCHI=InChI=1S/C21H12ClNO4/c22-11-5-7-12(8-6-11)23-21(27)16-10-9-15-17(20(16)26)19(25)14-4-2-1-3-13(14)18(15)24/h1-10,26H,(H,23,27) INCHIAUX=ZVNXMCBLBISSKP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123624 SCANS=21188 51.595921 4034.0 52.085522 5197.0 55.276402 3824.0 61.78587 4303.0 70.864548 4429.0 71.182213 8866.0 74.860474 4228.0 89.591164 4155.0 116.014374 19217.0 126.011726 91463.0 126.99588 17937.0 151.990479 60720.0 158.217834 5409.0 167.050842 10579.0 193.028214 5569.0 194.037338 10013.0 195.045181 8449500.0 197.062286 5575.0 206.036346 7559.0 210.031906 32561.0 221.024521 10244.0 222.031601 7816.0 223.0401 12098417.0 305.038055 6322.0 330.033142 18091.0 358.028717 10395.0 375.029968 17384.0 376.038269 9584202.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123625 PEPMASS=500.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinol yl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C26H21N3O5/c30-24(28-18-10-11-22-23(12-18)34-16-33-22)15-29-21-9-5-4-8-19(21)20(13-25(29)31)26(32)27-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32)(H,28,30) INCHIAUX=CVIIZIOAYADPTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123625 SCANS=21189 59.013771 2845.0 65.998192 3462.0 68.479279 2875.0 72.623558 3379.0 74.857986 2879.0 85.487587 2443.0 94.030006 11184.0 105.356903 2743.0 108.045303 22667.0 115.055557 5139.0 116.05072 19668.0 120.04425 2703.0 122.024727 88275.0 128.050552 41401.0 130.066147 37889.0 134.025162 14196.0 136.040497 21358.0 142.066696 4255.0 144.045547 96636.0 148.040314 5043.0 156.069168 4945.0 158.048401 21445.0 158.061539 57373.0 160.040665 3761.0 169.078156 3081.0 172.040161 5740.0 176.072845 5977.0 184.040634 17502.0 198.055786 35825.0 220.649826 2954.0 231.092926 4398.0 247.124084 32947.0 255.546249 2475.0 261.103973 17218.0 270.398621 2691.0 277.098969 22641.0 291.114594 5081.0 317.093079 10497.0 321.088226 39697.0 323.103241 33801.0 409.171112 2814.0 409.328735 3240.0 454.14093 402354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123626 PEPMASS=454.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinol yl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C26H21N3O5/c30-24(28-18-10-11-22-23(12-18)34-16-33-22)15-29-21-9-5-4-8-19(21)20(13-25(29)31)26(32)27-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32)(H,28,30) INCHIAUX=CVIIZIOAYADPTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123626 SCANS=21190 65.998123 29624.0 66.034439 7264.0 66.737968 3332.0 67.018463 13514.0 74.18174 3039.0 78.034569 5822.0 90.034523 4277.0 92.050262 17649.0 93.034279 4715.0 94.029678 78544.0 95.013634 28587.0 102.03492 3567.0 104.050613 5793.0 106.029381 19376.0 107.037453 6333.0 108.045319 155411.0 109.029373 4461.0 115.055153 37350.0 116.050423 117983.0 118.029877 12056.0 118.647263 3293.0 120.045143 16947.0 121.016632 3684.0 122.024597 525289.0 124.040031 6713.0 128.050385 237764.0 130.065964 194299.0 131.03772 4031.0 132.045502 20215.0 133.029053 12816.0 134.024521 90936.0 136.040161 146013.0 136.201263 4139.0 142.029984 24456.0 142.065811 19689.0 143.061234 16913.0 144.045181 538149.0 144.080765 11608.0 145.076721 5629.0 146.024597 24254.0 146.061691 9860.0 147.032471 14877.0 147.044846 3518.0 148.039856 31650.0 148.077011 4925.0 150.019089 6299.0 150.935593 3468.0 154.065598 3527.0 156.045456 24554.0 156.06929 12434.0 158.047974 66208.0 158.060837 300661.0 159.03212 3885.0 160.0401 24088.0 162.01976 7084.0 167.061844 17884.0 169.077087 19895.0 170.061111 12566.0 172.040039 49784.0 174.055771 13364.0 176.035461 4936.0 176.070969 30932.0 182.048981 5762.0 184.040039 81848.0 185.38797 4206.0 186.056458 4271.0 198.055664 303923.0 202.05043 37243.0 209.919128 4701.0 218.097443 4156.0 231.09227 26032.0 232.099686 6023.0 243.09227 13768.0 245.1073 21906.0 247.123672 337735.0 249.103943 7463.0 261.102936 52496.0 263.118835 29521.0 277.098236 94825.0 291.078156 4036.0 291.113983 111637.0 293.092987 25769.0 317.092804 73774.0 321.087708 537646.0 323.103424 356785.0 323.148376 6050.0 375.689667 3686.0 408.379913 3554.0 454.14093 808868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123627 PEPMASS=456.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinol yl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C26H21N3O5/c30-24(28-18-10-11-22-23(12-18)34-16-33-22)15-29-21-9-5-4-8-19(21)20(13-25(29)31)26(32)27-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32)(H,28,30) INCHIAUX=CVIIZIOAYADPTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123627 SCANS=21191 53.29496 2662.0 65.039009 13804.0 66.735764 2880.0 73.942703 3203.0 82.02861 2531.0 82.388512 2952.0 91.054314 698106.0 92.057793 3904.0 105.033577 2725.0 128.049561 3487.0 137.047104 11222.0 180.081314 27632.0 199.662277 3407.0 204.080795 6201.0 206.059402 4160.0 217.088898 19547.0 218.096146 95870.0 232.075394 9603.0 233.106995 22570.0 261.102448 13065.0 291.112762 54542.0 319.107056 415949.0 320.110901 4291.0 332.139923 3931.0 359.202789 2891.0 456.179779 15551.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123628 PEPMASS=478.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinol yl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCO2 INCHI=InChI=1S/C26H21N3O5/c30-24(28-18-10-11-22-23(12-18)34-16-33-22)15-29-21-9-5-4-8-19(21)20(13-25(29)31)26(32)27-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32)(H,28,30) INCHIAUX=CVIIZIOAYADPTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123628 SCANS=21192 56.605991 2501.0 56.77449 2305.0 82.390999 2866.0 91.054153 36342.0 118.640846 2920.0 159.348373 2693.0 246.967667 2864.0 248.034729 3807.0 291.113342 3555.0 398.060791 2572.0 438.14624 5483.0 442.112366 3029.0 460.124664 18319.0 470.109558 3126.0 478.136444 1832980.0 496.636719 3056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123629 PEPMASS=471.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sumaresinolic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1 INCHI=InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 INCHIAUX=KLHSKTMVSOWVLD-PCPVNUTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123629 SCANS=21193 57.37817 2398.0 71.362587 2828.0 85.006104 2786.0 89.18335 2885.0 136.20491 3336.0 137.097473 6103.0 139.577789 2550.0 149.730438 2655.0 157.543823 2618.0 157.959824 3553.0 211.733887 2683.0 220.304565 2903.0 222.157455 4750.0 409.30368 15465.0 423.317261 16548.0 425.33606 30043.0 473.354828 2056720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123630 PEPMASS=455.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sumaresinolic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1 INCHI=InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 INCHIAUX=KLHSKTMVSOWVLD-PCPVNUTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123630 SCANS=21194 53.039028 4832.0 55.054619 36035.0 57.033569 3466.0 57.070221 17528.0 65.038727 3414.0 67.054588 79451.0 69.070213 93311.0 70.408928 2585.0 71.049301 4772.0 72.399368 2802.0 79.054497 44082.0 81.06488 5804.0 81.070053 133193.0 82.270081 3064.0 82.381157 3360.0 83.085732 45123.0 85.064934 5105.0 91.054237 51033.0 93.069908 125748.0 93.0765 4714.0 95.085541 248573.0 97.064774 4214.0 97.101196 6622.0 105.069794 127296.0 107.085426 220458.0 109.101067 190373.0 111.080193 34384.0 113.095306 4564.0 117.069504 19476.0 119.085411 257470.0 121.101067 187655.0 123.080093 12015.0 123.116592 49309.0 125.095718 4466.0 127.111893 4452.0 131.085464 52880.0 133.064529 3563.0 133.100983 219032.0 135.080383 19093.0 135.116669 90748.0 135.897873 2943.0 137.096039 7640.0 137.132248 15202.0 139.074585 3681.0 143.085236 13566.0 145.101151 118609.0 147.116608 161140.0 149.095505 4692.0 149.132233 71098.0 151.111755 7439.0 153.0905 21991.0 157.100586 20338.0 158.108032 6034.0 159.116684 110245.0 160.124374 5016.0 161.096054 4684.0 161.116959 3555.0 161.132141 92685.0 163.112259 6056.0 163.147873 83599.0 165.127075 3483.0 167.106003 3666.0 171.116684 29263.0 171.349365 3183.0 172.124146 4107.0 173.13237 85407.0 174.139404 3535.0 175.147903 82813.0 177.127609 6195.0 177.163849 68618.0 179.142563 14326.0 183.116272 3174.0 185.132294 32091.0 186.140106 12595.0 187.148056 96934.0 189.163498 255392.0 191.178879 40626.0 193.158218 6282.0 199.14772 19400.0 201.163376 133892.0 203.179276 156823.0 205.158676 33572.0 205.194336 20959.0 207.174286 21343.0 211.148087 5862.0 213.163055 23203.0 215.179214 72200.0 217.159149 6842.0 217.194717 19352.0 219.173508 27570.0 221.189865 13727.0 225.163254 4229.0 227.178955 20608.0 229.194687 60390.0 231.174347 4369.0 231.210693 5416.0 233.189972 18713.0 235.169205 21748.0 239.17662 4471.0 241.194687 22317.0 243.210068 31279.0 247.168701 22672.0 247.203568 6697.0 249.185104 16443.0 253.195892 4953.0 255.210037 17062.0 261.185272 16093.0 261.221008 63540.0 273.21936 10849.0 275.199738 26084.0 283.240662 4781.0 287.201569 5486.0 295.240509 4809.0 301.2164 4502.0 302.509369 3013.0 302.848267 3384.0 329.248077 6057.0 341.245941 6162.0 343.261078 5317.0 391.335999 49596.0 395.292511 3971.0 409.345856 271085.0 411.361328 15613.0 418.823517 3358.0 419.332672 6850.0 437.340546 246815.0 455.351074 264902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123631 PEPMASS=517.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sumaresinolic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1 INCHI=InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 INCHIAUX=KLHSKTMVSOWVLD-PCPVNUTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123631 SCANS=21195 51.38834 2934.0 63.245869 2649.0 68.892021 2606.0 73.950989 3004.0 104.281303 4371.0 192.159836 2478.0 342.451691 2593.0 471.348053 274077.0 517.183716 16999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123632 PEPMASS=473.363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sumaresinolic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1 INCHI=InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20-,21?,22+,23?,27-,28-,29-,30+/m1/s1 INCHIAUX=KLHSKTMVSOWVLD-PCPVNUTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123632 SCANS=21196 53.039188 4532.0 55.054668 21885.0 57.070179 6880.0 59.04937 6040.0 60.224442 3216.0 66.732857 2808.0 67.054573 64286.0 67.166908 2653.0 67.953812 2981.0 69.07019 51578.0 73.941467 3343.0 74.879066 2764.0 79.054443 32624.0 81.070061 121115.0 83.085648 29340.0 85.064972 5595.0 87.13591 2643.0 91.054039 41366.0 93.069946 94761.0 95.085548 292157.0 97.101151 10800.0 104.271278 3211.0 105.069801 100380.0 107.085457 169664.0 109.064774 4973.0 109.101097 195955.0 111.080269 3932.0 111.116913 3328.0 117.06929 4234.0 119.085457 183596.0 119.095177 6457.0 121.101089 134574.0 123.080109 6308.0 123.116623 46058.0 131.085419 28900.0 133.065201 21774.0 133.101059 116816.0 135.080307 56660.0 135.116608 95659.0 137.095978 28464.0 137.132538 5708.0 138.940186 3230.0 143.084915 4640.0 145.100952 69439.0 147.116623 83761.0 149.095886 19173.0 149.132431 60542.0 151.111481 6786.0 153.091248 6558.0 157.101059 15774.0 159.116516 61203.0 161.095444 4584.0 161.132324 55652.0 163.110901 4824.0 163.147919 68736.0 171.116104 14669.0 173.132553 24873.0 175.147598 56396.0 177.126892 19330.0 177.163513 88101.0 179.143173 4235.0 185.131897 17198.0 187.147797 71397.0 189.163559 143429.0 191.179504 51855.0 199.147629 5143.0 199.936066 3195.0 201.163681 31013.0 203.179276 168582.0 205.158691 131577.0 205.192642 32627.0 207.174164 11880.0 209.96283 4956.0 213.163193 16919.0 215.179596 11528.0 217.158798 6832.0 217.194931 4167.0 219.17424 28448.0 227.178238 6689.0 231.174057 18433.0 236.496094 3452.0 249.183746 4045.0 391.335724 29614.0 409.345703 592930.0 427.355438 14857.0 437.341492 89616.0 455.351471 149479.0 473.292419 4815.0 473.360962 26517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123633 PEPMASS=425.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(4-methylphenyl)methyl]chromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H18O6/c1-14-10-12-15(13-11-14)20(21-23(27)16-6-2-4-8-18(16)31-25(21)29)22-24(28)17-7-3-5-9-19(17)32-26(22)30/h2-13,20,27-28H,1H3 INCHIAUX=WFUFWBKEAWXSJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123633 SCANS=21197 60.218369 2071.0 61.982738 2023.0 62.37289 2169.0 68.995483 3798.0 82.410812 2310.0 82.526352 2550.0 92.389709 2557.0 92.99601 5111.0 117.034561 47876.0 118.992783 2872.0 127.365936 2507.0 130.992905 2957.0 157.988205 2772.0 161.02446 169124.0 242.985641 5433.0 254.987061 3362.0 266.987091 2664.0 404.97876 30025.0 424.978638 17646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123634 PEPMASS=427.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(4-methylphenyl)methyl]chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H18O6/c1-14-10-12-15(13-11-14)20(21-23(27)16-6-2-4-8-18(16)31-25(21)29)22-24(28)17-7-3-5-9-19(17)32-26(22)30/h2-13,20,27-28H,1H3 INCHIAUX=WFUFWBKEAWXSJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123634 SCANS=21198 53.039028 5213.0 59.82111 2846.0 61.832111 2987.0 65.038933 12405.0 68.997467 12820.0 72.779381 2406.0 74.330887 2796.0 76.307457 2454.0 82.39566 3695.0 90.457413 2573.0 91.05423 29831.0 93.033524 3432.0 95.049118 24604.0 96.253731 2730.0 107.426987 2535.0 111.044289 3125.0 111.217827 2494.0 115.054001 26084.0 117.06974 75643.0 119.048927 6600.0 121.028328 229856.0 126.557747 2566.0 139.039047 3109.0 141.070282 4018.0 143.048935 16042.0 145.028152 3794.0 145.064529 47579.0 148.164841 2529.0 149.023163 76075.0 154.07782 5736.0 163.038773 667899.0 166.07666 5131.0 169.100967 68891.0 171.044449 11386.0 173.022049 3714.0 178.077209 17398.0 179.084793 3358.0 181.101044 16754.0 189.053955 10606.0 191.0336 316677.0 194.074249 3311.0 197.095825 59418.0 209.096451 3464.0 219.079926 11089.0 237.090744 34093.0 247.075897 22621.0 250.062546 11400.0 265.085449 595469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123635 PEPMASS=449.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)(4-methylphenyl)methyl]chromen-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1 INCHI=InChI=1S/C26H18O6/c1-14-10-12-15(13-11-14)20(21-23(27)16-6-2-4-8-18(16)31-25(21)29)22-24(28)17-7-3-5-9-19(17)32-26(22)30/h2-13,20,27-28H,1H3 INCHIAUX=WFUFWBKEAWXSJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123635 SCANS=21199 56.55447 2360.0 61.72739 2698.0 64.73642 2447.0 69.366783 2247.0 73.956467 2852.0 87.466911 2481.0 118.657883 2921.0 163.038696 2457.0 185.020782 514521.0 203.031342 6234.0 226.047211 27885.0 287.067322 198620.0 328.094025 5239.0 344.358063 2538.0 449.096619 17052.0 449.203339 5594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123636 PEPMASS=193.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-acetyl-2H,3H,4H-benzo[b]1,4-dioxepin CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc2c(c1)OCCCO2 INCHI=InChI=1S/C11H12O3/c1-8(12)9-3-4-10-11(7-9)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3 INCHIAUX=VGRSZNPWUZDPCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123636 SCANS=21200 56.806061 1680.0 60.423 2059.0 64.134323 2409.0 75.877388 2015.0 84.234657 2329.0 84.845833 1948.0 84.959808 2037.0 92.057854 2528.0 92.400597 2603.0 95.049133 15987.0 97.007439 3975.0 105.069801 3348.0 107.959633 2685.0 109.027893 7040.0 110.488838 2191.0 111.043777 4480.0 123.043808 13066.0 123.080032 3072.0 125.963966 2609.0 129.05484 2333.0 130.644196 2387.0 146.974289 9106.0 151.075378 37444.0 158.011765 2324.0 165.033356 4889.0 178.990295 2508.0 193.085785 347080.0 193.141068 5143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123637 PEPMASS=483.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-2H-1,3-dioxoleno[4,5-g]chr omane-7-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC1(C)OC)OCO3 INCHI=InChI=1S/C24H28O9/c1-7-30-23(25)21-20(13-8-18(26-3)22(28-5)19(9-13)27-4)14-10-16-17(32-12-31-16)11-15(14)33-24(21,2)29-6/h8-11,20-21H,7,12H2,1-6H3 INCHIAUX=LZOPSNNPWYXREB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123637 SCANS=21201 52.52779 2793.0 56.965191 5352.0 56.96994 2638.0 58.29916 2529.0 63.903782 2274.0 66.751137 3017.0 80.947868 4817.0 90.793663 2582.0 92.179848 2553.0 92.390381 3283.0 95.332947 2955.0 109.36055 2999.0 118.664917 2562.0 136.230362 4409.0 154.464981 2607.0 166.874573 2843.0 167.067627 109052.0 181.147202 2607.0 195.065247 65048.0 196.06839 15368.0 201.517105 4729.0 205.132874 2951.0 214.015106 5478.0 241.001678 4779.0 302.271484 2776.0 337.937683 3387.0 339.083282 123955.0 339.936066 3960.0 340.857117 2710.0 353.933502 4070.0 380.109222 6567.0 383.981598 15723.0 385.980133 4682.0 421.469696 5180.0 421.966431 6351.0 430.473236 6600.0 430.973328 4649.0 438.975891 12991.0 439.476746 22374.0 439.976013 27093.0 450.483521 4861.0 450.985962 12005.0 451.485504 15546.0 462.991028 3795.0 483.161621 771218.0 501.171082 13550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123638 PEPMASS=460.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-methoxy-6-methyl-8-(3,4,5-trimethoxyphenyl)-2H-1,3-dioxoleno[4,5-g]chr omane-7-carboxylate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC1(C)OC)OCO3 INCHI=InChI=1S/C24H28O9/c1-7-30-23(25)21-20(13-8-18(26-3)22(28-5)19(9-13)27-4)14-10-16-17(32-12-31-16)11-15(14)33-24(21,2)29-6/h8-11,20-21H,7,12H2,1-6H3 INCHIAUX=LZOPSNNPWYXREB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123638 SCANS=21202 52.939621 2638.0 58.12883 2290.0 65.554939 2145.0 70.578552 2413.0 71.46006 2504.0 87.245377 2839.0 95.949059 2468.0 103.528687 2383.0 119.831268 2557.0 163.058823 2907.0 174.775604 2647.0 195.06543 12613.0 209.99411 3660.0 216.948334 2403.0 226.060242 3082.0 241.049332 42405.0 249.05304 3499.0 251.070328 12208.0 253.049393 4067.0 256.036346 6398.0 265.05426 4204.0 265.085358 26444.0 266.062317 3475.0 266.092438 24993.0 269.043732 27957.0 270.051422 15348.0 279.064911 11964.0 281.045258 4618.0 281.080658 5358.0 285.040558 8413.0 285.074341 114703.0 291.06543 2805.0 292.072113 4315.0 293.043915 5081.0 293.079651 11799.0 294.088226 16908.0 297.074493 3531.0 307.060822 20079.0 308.066406 10013.0 309.038788 9105.0 309.074585 66769.0 311.090363 14139.0 315.086945 14902.0 315.397156 2560.0 316.09433 11543.0 321.074799 14179.0 322.082489 3727.0 323.051971 5662.0 323.092041 6448.0 324.063232 4313.0 325.069855 66238.0 336.061981 13039.0 337.029846 4334.0 339.085052 32019.0 351.085602 90173.0 354.107697 4220.0 355.11673 260364.0 367.080231 25582.0 373.23526 3121.0 382.103912 86925.0 390.900818 2949.0 436.976166 2921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123639 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isotretinoin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14- INCHIAUX=SHGAZHPCJJPHSC-XFYACQKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123639 SCANS=21203 51.02343 3457.0 53.0028 3833.0 53.03907 19554.0 55.018299 21399.0 55.054729 100181.0 56.965408 3217.0 57.034142 5633.0 57.070339 88842.0 59.049591 4294.0 65.03891 7016.0 66.740761 2983.0 67.054619 218905.0 69.033737 4340.0 69.070259 134171.0 71.049583 15930.0 71.085869 7247.0 79.054512 211168.0 81.033829 7241.0 81.070152 170725.0 83.049454 17476.0 83.085747 63636.0 85.064873 6446.0 85.078484 2809.0 91.054337 470722.0 93.069992 189734.0 95.043266 2840.0 95.049103 25875.0 95.078644 3757.0 95.08551 115110.0 97.064743 21261.0 97.101189 6157.0 103.05407 22269.0 105.069847 663700.0 107.049217 37264.0 107.085381 70481.0 109.064713 19116.0 109.101562 27286.0 111.080223 11456.0 115.0541 45916.0 116.061989 19973.0 117.069794 444628.0 119.048698 4810.0 119.085487 265984.0 121.064934 74825.0 121.101257 20151.0 123.080353 27649.0 123.11673 3630.0 128.062088 48218.0 129.069794 251788.0 130.077301 28559.0 131.085464 496904.0 132.057068 4123.0 133.064743 197387.0 133.101105 88047.0 135.080597 32759.0 135.116867 16309.0 137.096146 7120.0 141.069702 24587.0 142.077621 16021.0 143.075409 2992.0 143.085449 174385.0 144.093414 19200.0 145.064941 22838.0 145.101151 172513.0 146.072571 14444.0 147.080292 197894.0 147.116714 77011.0 148.088577 3799.0 149.096054 16732.0 149.132843 6080.0 153.069672 3352.0 153.090851 3828.0 154.077499 4414.0 155.085373 24034.0 156.09317 6281.0 157.064423 4291.0 157.101135 87844.0 158.108551 10343.0 159.080566 19036.0 159.116806 63071.0 160.087738 3895.0 161.096268 50699.0 161.132309 133457.0 163.11232 10270.0 165.06929 3656.0 167.085312 24650.0 167.106277 3692.0 169.101044 22573.0 170.108612 3820.0 171.080399 5840.0 171.116592 72475.0 172.087692 3103.0 173.096115 14178.0 173.132324 224504.0 174.104416 3618.0 175.111542 15124.0 175.148773 34382.0 177.127045 16386.0 181.101212 28826.0 183.116928 20355.0 185.096283 7025.0 185.132278 93834.0 187.111572 48453.0 187.147614 64020.0 189.126694 25899.0 189.163147 4847.0 191.142441 21487.0 195.116943 23112.0 197.132584 18531.0 199.111847 11728.0 199.147812 46118.0 201.127396 17783.0 201.163254 6069.0 203.142975 121514.0 206.176682 3452.0 208.123886 3350.0 209.131668 33650.0 213.127136 17679.0 213.163986 5689.0 215.144012 10709.0 215.177963 3696.0 217.122498 6132.0 217.15863 18807.0 219.13739 4186.0 223.147583 15793.0 227.142654 16376.0 227.176575 3256.0 231.138351 6418.0 239.179352 5094.0 241.165726 2879.0 241.195084 16191.0 245.154221 19131.0 255.210236 46800.0 259.170013 6348.0 259.205017 6850.0 265.194946 58422.0 273.186523 3634.0 273.220673 140684.0 283.205139 239684.0 301.215637 1635049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123640 PEPMASS=484.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c1 INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-19(2)23(14-18)29-25(31)17-30-24-11-7-6-10-21(24)22(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=RWFRMMLTTTXIFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123640 SCANS=21204 53.080688 2507.0 60.428848 2402.0 100.295502 2977.0 115.055298 4750.0 116.050293 12948.0 117.227074 2546.0 120.08194 17144.0 125.843727 2482.0 128.050659 29504.0 130.066177 19989.0 142.065796 2488.0 144.045517 100339.0 156.045059 3996.0 158.048233 10178.0 158.061325 48481.0 160.040634 6180.0 160.077515 2782.0 176.072784 4999.0 184.040634 17917.0 209.957657 4148.0 245.110764 3380.0 247.123917 24554.0 261.104706 5395.0 277.098846 3631.0 305.130066 29978.0 323.104279 30506.0 326.354889 2921.0 362.367279 2879.0 429.73996 2466.0 438.182495 296126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123641 PEPMASS=438.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c1 INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-19(2)23(14-18)29-25(31)17-30-24-11-7-6-10-21(24)22(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=RWFRMMLTTTXIFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123641 SCANS=21205 53.52877 2924.0 53.810299 2884.0 57.993 3476.0 60.22163 2911.0 64.376747 4245.0 67.886368 3493.0 92.050537 17435.0 102.034798 14256.0 104.051132 5561.0 115.055428 86687.0 116.050629 151282.0 118.029778 5831.0 118.066261 3462.0 120.081917 168653.0 128.050705 275148.0 130.066284 251078.0 131.038025 7293.0 132.045517 55444.0 134.060349 3759.0 136.221466 2833.0 142.029907 7334.0 142.066559 33851.0 143.061478 16814.0 144.045654 1109100.0 144.08168 15704.0 145.053589 22026.0 145.076904 4247.0 146.024673 27055.0 146.061401 25788.0 147.044922 5181.0 148.076523 3554.0 156.045731 31363.0 156.069702 14302.0 157.053116 6766.0 158.048447 75782.0 158.06131 335516.0 160.040558 108994.0 160.07666 66710.0 167.061813 17820.0 169.077103 24332.0 172.040604 74490.0 174.056641 18292.0 176.071533 36411.0 182.048981 6452.0 184.040558 219734.0 186.056213 6952.0 202.050262 21833.0 209.096756 11147.0 213.450821 3422.0 231.092636 47159.0 232.098892 6797.0 243.09227 7438.0 245.109299 35022.0 247.124252 517224.0 248.109589 3670.0 249.103897 15487.0 259.123108 24533.0 261.104065 64697.0 261.13623 5629.0 263.119629 35018.0 277.098541 88794.0 279.115021 5571.0 291.114105 166405.0 293.093536 23950.0 305.129761 743721.0 317.093811 56309.0 323.103882 572059.0 335.10437 7615.0 378.913055 2956.0 395.175812 5152.0 426.830994 3751.0 438.182526 867624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123642 PEPMASS=462.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c1 INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-19(2)23(14-18)29-25(31)17-30-24-11-7-6-10-21(24)22(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=RWFRMMLTTTXIFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123642 SCANS=21206 52.974312 2350.0 75.350418 2796.0 91.05426 39028.0 92.374458 2970.0 98.054466 2759.0 144.362564 3139.0 206.053482 4290.0 208.465744 12736.0 221.352417 2942.0 319.104767 3174.0 341.090546 6493.0 422.187683 3598.0 444.166046 25631.0 462.17804 3004791.0 480.18866 4119.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123643 PEPMASS=440.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(O)=NCc3ccccc3)c3ccccc32)c1 INCHI=InChI=1S/C27H25N3O3/c1-18-12-13-19(2)23(14-18)29-25(31)17-30-24-11-7-6-10-21(24)22(15-26(30)32)27(33)28-16-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3,(H,28,33)(H,29,31) INCHIAUX=RWFRMMLTTTXIFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123643 SCANS=21207 53.87529 2418.0 60.23225 2611.0 65.039047 18215.0 66.227654 2708.0 82.028908 17393.0 91.054352 1191738.0 91.889832 2821.0 99.06813 2815.0 124.550034 2588.0 128.049332 6118.0 130.06517 4234.0 146.061234 2777.0 156.045013 3615.0 158.060501 2948.0 180.080582 52073.0 199.050613 4706.0 204.080185 12989.0 206.060425 5282.0 217.088379 27119.0 218.096344 178840.0 232.07576 16154.0 233.107285 32853.0 235.085678 3533.0 257.942505 2972.0 259.147064 2680.0 261.102997 15162.0 279.112549 5748.0 286.259857 3288.0 291.112183 89455.0 319.107117 809756.0 332.139008 13650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123644 PEPMASS=230.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-indol-3-yl-5-methyl-1,3-thiazole-2-ylamine CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1sc(=N)[nH]c1-c1c[nH]c2ccccc12 INCHI=InChI=1S/C12H11N3S/c1-7-11(15-12(13)16-7)9-6-14-10-5-3-2-4-8(9)10/h2-6,14H,1H3,(H2,13,15) INCHIAUX=AKUYDFUNKPADCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123644 SCANS=21208 54.03421 3322.0 58.99551 10922.0 59.990669 6609.0 69.345383 2579.0 70.995323 34495.0 82.400574 2957.0 86.006027 18701.0 87.325897 2730.0 88.021988 9345.0 91.054482 12338.0 113.016693 222314.0 113.034393 411943.0 116.710907 2773.0 117.057388 16815.0 118.064972 896692.0 121.749924 3229.0 129.069489 10556.0 130.064957 51255.0 142.06514 17697.0 143.060379 10028.0 144.044617 5914.0 144.080597 226220.0 150.585846 2927.0 154.06488 208238.0 155.072708 358961.0 156.067902 32959.0 159.091263 2898.0 162.037277 5174.0 169.075562 26100.0 170.083572 287069.0 171.09137 308955.0 172.086487 17291.0 172.099762 13420.0 173.011536 4546.0 173.029053 133028.0 176.052673 16295.0 184.086227 6314.0 185.071243 4425.0 186.03714 37894.0 187.044128 4953.0 187.086304 22365.0 188.052582 491161.0 188.957596 2911.0 194.45079 3502.0 196.086792 48217.0 197.094421 121015.0 198.102631 13968.0 203.063354 224709.0 211.969955 4784.0 212.08255 4442.0 213.047302 38065.0 215.050934 91127.0 228.059341 3900.0 229.065353 6286.0 230.073975 3523111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123645 PEPMASS=303.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=TAXIFOLIN CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123645 SCANS=21209 57.034012 561828.0 63.023479 17134.0 65.002792 104248.0 67.018494 13800.0 68.997704 6634.0 73.965637 3030.0 81.034317 29947.0 83.007896 6922.0 83.013611 213699.0 85.029121 6276.0 93.034531 24966.0 95.013847 22572.0 95.050049 5384.0 104.794724 3167.0 105.034264 19266.0 107.013847 102463.0 107.050346 4377.0 108.021927 36262.0 109.029427 103558.0 109.255142 4017.0 110.001343 4138.0 111.00872 38614.0 115.055138 3380.0 117.43885 3595.0 118.101959 3266.0 119.04998 11851.0 121.029617 59891.0 122.037201 17338.0 123.008598 7722.0 123.045128 246364.0 124.016434 68769.0 125.024384 2589911.0 130.042572 5448.0 131.050156 11901.0 132.020844 6098.0 133.029343 24713.0 135.007599 4875.0 135.044708 6165.0 136.825317 3263.0 137.024155 44072.0 138.930038 3661.0 139.003662 4162.0 139.039993 71926.0 143.050705 29465.0 145.029572 15471.0 145.065063 3203.0 146.037094 29852.0 147.04512 76910.0 148.053085 6213.0 149.024353 154074.0 149.060684 4061.0 150.032104 259525.0 151.00354 253000.0 151.039902 290643.0 151.99794 5927.0 152.011398 108843.0 153.019318 167921.0 154.026703 6533.0 157.028702 5999.0 157.06543 4915.0 158.004364 3496.0 158.037735 5775.0 159.045105 20730.0 160.017288 10558.0 160.052628 12539.0 161.024704 27774.0 161.060547 38264.0 163.003616 13229.0 163.04039 11881.0 164.047653 20273.0 165.055695 37025.0 169.014435 13402.0 169.064072 3147.0 171.044968 70430.0 172.053024 17035.0 173.024475 25901.0 173.060974 23420.0 174.032166 122106.0 175.039963 450735.0 176.011017 17697.0 177.01915 458407.0 178.998489 203084.0 181.013702 34915.0 185.060455 26149.0 187.040009 21281.0 187.075333 5248.0 188.047821 78507.0 189.039978 3205.0 189.055496 131948.0 191.034424 14886.0 191.071396 7513.0 193.050415 100574.0 197.06073 16510.0 198.032135 14915.0 199.039932 234206.0 200.047501 4270.0 201.019302 89659.0 202.028137 4948.0 203.071838 5487.0 204.042542 4777.0 213.055511 39149.0 214.026703 4436.0 214.062912 3714.0 215.035294 24243.0 215.07074 7481.0 216.042786 39283.0 217.050308 198073.0 219.029785 14292.0 220.036346 3736.0 229.049362 4584.0 231.065125 22325.0 241.050446 129126.0 242.022964 5151.0 243.030487 34547.0 257.045868 25250.0 259.061005 140998.0 259.092133 5832.0 267.028168 6115.0 275.055878 134348.0 285.040253 1788161.0 303.05072 286612.0 303.079712 4931.0 303.091614 4882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123646 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TAXIFOLIN CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123646 SCANS=21210 50.421329 2982.0 53.038971 6144.0 55.018391 13451.0 63.784271 2600.0 65.038918 33055.0 67.018219 20885.0 67.054588 22217.0 68.997467 44463.0 69.033783 18845.0 81.033653 5151.0 83.012993 3366.0 92.381233 2831.0 93.033409 6253.0 95.049141 55130.0 95.154633 2879.0 97.028023 9746.0 105.033661 30108.0 107.048767 5864.0 109.028343 4467.0 111.008003 4385.0 111.043877 72836.0 115.054512 6867.0 121.028313 141460.0 123.043938 821358.0 127.038788 15869.0 128.061798 3870.0 129.069534 20255.0 131.049255 3318.0 133.028275 46144.0 133.064789 3315.0 135.044128 34346.0 137.023346 17789.0 139.038849 65856.0 139.052612 5031.0 141.070023 5209.0 145.065231 5686.0 147.043976 16211.0 149.023224 786791.0 149.676529 2699.0 150.031357 32150.0 151.038544 33606.0 153.018097 1202362.0 154.025726 13270.0 157.064545 66044.0 160.051819 4649.0 161.023071 69307.0 161.059875 14046.0 163.039017 15636.0 167.033859 95598.0 167.048523 7523.0 171.028839 4114.0 171.04393 11810.0 175.038147 4661.0 175.075409 32459.0 179.033676 38299.0 185.059418 150474.0 189.055435 6952.0 191.985077 2569.0 195.028381 204170.0 197.060303 6130.0 201.10672 2724.0 203.034454 20215.0 203.069305 10632.0 212.668716 2668.0 213.05423 202540.0 217.049271 11391.0 226.892776 3773.0 231.064774 451389.0 241.048813 76494.0 245.045883 3917.0 258.052094 27302.0 259.05954 703888.0 263.904724 6359.0 269.04129 3964.0 273.038116 3397.0 281.871033 3273.0 287.054474 245300.0 305.064636 199994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123647 PEPMASS=607.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=TAXIFOLIN CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 INCHIAUX=CXQWRCVTCMQVQX-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123647 SCANS=21211 57.034302 4268.0 58.078972 2775.0 69.626091 2941.0 81.475723 3197.0 83.013672 5365.0 84.124329 3324.0 96.691856 3730.0 121.217392 2766.0 123.04528 3262.0 125.024223 77557.0 151.003693 6099.0 151.040649 4303.0 152.011215 3901.0 153.019501 5432.0 175.039886 13837.0 177.019592 12500.0 178.999329 5428.0 199.039795 6556.0 201.019226 3290.0 217.049911 3385.0 285.040131 50372.0 303.050415 70745.0 315.827026 2760.0 496.241241 2937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123648 PEPMASS=367.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Umbelliprenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ INCHIAUX=GNMUGVNEWCZUAA-WOWYBKFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123648 SCANS=21212 53.039188 5463.0 54.48069 2836.0 55.054749 41951.0 57.070381 18883.0 65.039131 12616.0 67.054626 99757.0 68.99752 7556.0 69.070236 108126.0 79.054489 55798.0 80.34166 3183.0 81.070137 217416.0 83.085716 36589.0 91.054283 198970.0 92.354492 3230.0 93.069946 97952.0 95.049431 3150.0 95.085609 237802.0 97.101097 14974.0 105.069809 26387.0 107.049057 306604.0 107.085419 94148.0 109.101112 169381.0 111.116707 5809.0 115.05365 12438.0 117.06974 5629.0 119.049133 281677.0 119.085472 5396.0 121.101158 66493.0 123.116768 85818.0 128.061584 4797.0 129.069931 3386.0 131.04924 4001.0 133.064865 22459.0 135.043732 29514.0 135.11676 65843.0 137.132599 24645.0 145.064468 17612.0 147.044067 12592.0 147.08078 4582.0 149.132645 85323.0 159.044113 79479.0 159.080215 10574.0 161.059891 13038.0 163.038925 2420308.0 163.147934 7321.0 173.05928 68542.0 175.038925 163399.0 176.046753 12765.0 186.068344 3486.0 187.038788 18564.0 187.074783 23709.0 189.054489 305461.0 189.090347 16673.0 190.062607 60396.0 191.070572 6650.0 199.038818 42071.0 199.074722 6712.0 201.054382 80247.0 201.088684 4396.0 203.070724 44475.0 205.194916 96464.0 213.053986 43554.0 214.062469 38449.0 215.070007 157746.0 216.07756 14219.0 217.085876 14189.0 227.069229 27589.0 228.078369 6629.0 229.085037 34700.0 231.100601 26309.0 241.08548 6685.0 243.100861 30022.0 245.117584 5566.0 255.101761 23352.0 257.115387 4719.0 269.116638 4389.0 271.132812 13330.0 283.130798 4781.0 285.14743 15104.0 309.183685 11106.0 311.163971 14109.0 322.307526 4292.0 337.138885 3449.0 337.179993 4959.0 367.226349 2199599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123649 PEPMASS=389.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Umbelliprenin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ INCHIAUX=GNMUGVNEWCZUAA-WOWYBKFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123649 SCANS=21213 51.489639 2412.0 58.2495 2925.0 60.06345 2495.0 77.173157 2709.0 118.62133 2523.0 184.888947 22670.0 185.020935 120054.0 226.048874 3131.0 252.875183 12080.0 389.208344 1196819.0 398.448944 2781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123650 PEPMASS=365.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Umbelliprenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1 INCHI=InChI=1S/C24H30O3/c1-18(2)7-5-8-19(3)9-6-10-20(4)15-16-26-22-13-11-21-12-14-24(25)27-23(21)17-22/h7,9,11-15,17H,5-6,8,10,16H2,1-4H3/b19-9+,20-15+ INCHIAUX=GNMUGVNEWCZUAA-WOWYBKFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123650 SCANS=21214 52.84605 2085.0 53.45974 2153.0 53.75861 2277.0 60.27187 2338.0 60.52969 2080.0 66.736053 2723.0 72.450684 2158.0 82.388832 3556.0 85.228027 2455.0 91.069191 1996.0 92.36898 3591.0 104.284721 2341.0 173.520126 2605.0 174.032135 4218.0 175.002045 2276.0 183.012146 3281.0 187.03923 5468.0 206.022141 12629.0 213.056183 13716.0 227.070999 29311.0 228.079315 3649.0 297.154205 10965.0 365.212067 149466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123651 PEPMASS=445.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[2-(4-bromophenoxy)acetylamino]-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc(Br)cc1 INCHI=InChI=1S/C21H21BrN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25) INCHIAUX=QXXNZCQTGAOJIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123651 SCANS=21215 50.015678 8584.0 50.181568 3583.0 51.02343 28751.0 52.031399 6061.0 53.03907 19156.0 54.113449 3384.0 55.018349 8030.0 55.15237 3352.0 57.928631 3427.0 64.917297 3773.0 74.024078 7827.0 78.046722 260894.0 78.083618 3646.0 79.017929 6481.0 81.033752 4860.0 91.054268 4877.0 94.041496 16064.0 95.049294 16428.0 102.055588 4584.0 103.054108 30891.0 105.033859 26226.0 106.041298 65299.0 106.912453 6596.0 115.054131 125511.0 117.057251 93089.0 117.069817 58358.0 118.041313 5179.0 118.065063 188890.0 128.049515 7677.0 128.061447 4581.0 129.069656 70762.0 130.065109 1432103.0 130.949081 36788.0 131.072937 110023.0 132.070496 4616.0 132.080734 217788.0 141.057159 18459.0 142.06514 231729.0 143.072906 502663.0 144.08075 1153676.0 145.064651 6945.0 146.059967 120021.0 147.068161 4947.0 154.065018 524406.0 155.060181 11007.0 155.072739 110266.0 156.068008 144599.0 156.081055 210036.0 156.964706 290157.0 157.075897 225177.0 157.088913 30051.0 158.083801 1379434.0 159.068863 53293.0 159.091461 228570.0 160.075531 95078.0 169.050964 12839.0 169.075806 53483.0 170.059906 716403.0 170.082825 26231.0 171.068436 31423.0 171.091553 825366.0 172.075623 15654.0 172.099091 112090.0 172.9599 24535.0 173.083633 6518.0 174.091324 81685.0 181.076004 48239.0 182.060699 30230.0 182.084 176328.0 182.95546 62446.0 183.068161 124199.0 183.091827 353708.0 184.060196 5820.0 184.075974 109558.0 184.959534 598126.0 185.070786 260643.0 188.070679 103865.0 199.086578 190450.0 199.107391 7675.0 200.09407 143146.0 209.302414 3898.0 210.077728 6174.0 216.101685 463024.0 218.095703 5175.0 221.955444 6580.0 227.082184 20619.0 234.091156 4266.0 235.099747 4684.0 281.975403 6790.0 314.016174 8749.0 328.018158 5260.0 344.028168 13404.0 353.027893 44356.0 354.011444 20107.0 371.038513 3682660.0 375.97403 3660.0 381.023987 38134.0 399.033173 406551.0 427.06485 38866.0 445.074554 58594.0 453.138092 4719.0 461.634277 4313.0 468.243103 3791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123652 PEPMASS=467.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[2-(4-bromophenoxy)acetylamino]-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc(Br)cc1 INCHI=InChI=1S/C21H21BrN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25) INCHIAUX=QXXNZCQTGAOJIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123652 SCANS=21216 50.666779 2667.0 53.032791 2736.0 56.96521 13989.0 60.192951 2717.0 75.64109 2797.0 86.929024 2815.0 104.271172 4272.0 105.098923 2584.0 111.514603 2405.0 130.065109 94558.0 131.068314 26715.0 149.523773 2774.0 215.051743 3451.0 226.08313 3022.0 409.579681 2824.0 467.057251 2285083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123653 PEPMASS=443.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[2-(4-bromophenoxy)acetylamino]-3-indol-3-ylpropanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc(Br)cc1 INCHI=InChI=1S/C21H21BrN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25) INCHIAUX=QXXNZCQTGAOJIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123653 SCANS=21217 68.995102 6544.0 73.953629 3039.0 78.918556 456771.0 82.399849 2928.0 92.995277 6272.0 96.00338 2506.0 96.008919 36706.0 102.956551 12346.0 112.985237 12030.0 130.992004 12061.0 146.986526 3208.0 147.865616 3291.0 169.962097 3911.0 170.944778 915938.0 183.976257 42966.0 193.961029 5501.0 209.955414 14786.0 211.971298 125346.0 212.211441 3146.0 223.971008 13657.0 227.966995 12837.0 228.987213 2725.0 238.930618 5458.0 239.967361 19026.0 242.984695 3029.0 255.997925 20464.0 260.512115 2569.0 267.961212 225444.0 290.987701 4151.0 314.003174 131652.0 356.977722 5133.0 371.397186 2814.0 402.978058 3833.0 442.976929 30969.0 443.059967 39665.0 519.800598 2921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123654 PEPMASS=489.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[2-(4-bromophenoxy)acetylamino]-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)COc1ccc(Br)cc1 INCHI=InChI=1S/C21H21BrN2O4/c1-2-27-21(26)19(11-14-12-23-18-6-4-3-5-17(14)18)24-20(25)13-28-16-9-7-15(22)8-10-16/h3-10,12,19,23H,2,11,13H2,1H3,(H,24,25) INCHIAUX=QXXNZCQTGAOJIR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123654 SCANS=21218 54.40707 2503.0 60.541302 2559.0 61.23772 2211.0 66.747543 2468.0 68.995216 5802.0 78.918587 172482.0 83.479103 2605.0 92.995148 3372.0 96.008881 13228.0 112.793167 2643.0 117.100342 2482.0 118.66449 2954.0 120.961678 5485.0 148.956573 36542.0 168.150635 3037.0 170.945129 310916.0 183.976562 5797.0 189.511276 2686.0 204.988312 5245.0 211.971619 34052.0 216.944489 4214.0 239.965744 4572.0 242.987793 3023.0 257.286987 2530.0 267.961792 71856.0 284.93158 14700.0 303.36676 2938.0 314.003601 76259.0 352.92038 3949.0 354.98111 3165.0 404.975494 13470.0 443.062439 57818.0 488.977631 3079.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123655 PEPMASS=462.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C28H31NO5/c1-4-7-20-10-12-21(13-11-20)33-15-14-29-19(2)26(28(31)34-17-16-32-3)24-18-25(30)22-8-5-6-9-23(22)27(24)29/h5-6,8-13,18,30H,4,7,14-17H2,1-3H3 INCHIAUX=BTFLTTRLLLELLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123655 SCANS=21219 53.00264 6361.0 53.039028 9843.0 55.018188 5923.0 55.054699 56246.0 59.04966 56180.0 65.038818 31293.0 67.054611 8720.0 69.316628 3634.0 79.054359 69418.0 79.880608 4572.0 81.033524 5888.0 91.054314 581633.0 93.033569 17742.0 93.069923 469424.0 95.049263 40466.0 103.054207 74663.0 104.061981 7581.0 105.069649 8762.0 107.049072 189732.0 107.08519 22010.0 109.0644 19696.0 110.398537 4053.0 111.043861 10337.0 115.054138 9158.0 117.069656 53961.0 118.674187 5214.0 119.048691 6647.0 119.085411 5837.0 121.064667 1262380.0 126.046516 8720.0 133.064865 4794.0 135.0802 36352.0 137.095825 30811.0 141.069839 6196.0 145.101166 6881.0 147.080048 5860.0 147.091248 49108.0 149.095627 6180.0 153.069534 6169.0 154.04068 19078.0 155.047562 5603.0 163.111496 141934.0 166.064255 7556.0 167.072693 139198.0 167.087204 8616.0 168.080444 64061.0 169.064407 9818.0 170.059235 5684.0 179.085464 6050.0 180.080582 34567.0 181.064117 18978.0 181.088364 7855.0 183.068451 14386.0 193.088699 6963.0 194.0616 30065.0 194.096207 132623.0 195.067276 256041.0 195.102921 95607.0 196.075653 363726.0 196.110474 89363.0 197.082916 40929.0 198.054428 8270.0 198.0896 6133.0 199.062988 18565.0 204.07988 29170.0 205.088211 38236.0 206.095779 53603.0 207.067551 260638.0 207.101715 8243.0 208.075409 669526.0 209.08255 79497.0 210.054138 6507.0 210.090973 70183.0 211.094666 21058.0 212.070084 5358.0 220.0755 9278.0 221.083618 65576.0 222.054413 229252.0 222.090958 741761.0 223.062469 3170529.0 223.098221 456145.0 224.070145 896115.0 224.105942 113258.0 226.086502 6328.0 227.056717 6670.0 234.092438 18453.0 235.062775 8560.0 236.070175 679091.0 238.086334 6777.0 250.085815 5857719.0 251.092209 109815.0 254.080597 20445.0 255.084198 16883.0 294.111298 18040.0 298.125732 6542.0 358.180389 35452.0 384.217926 9328.0 386.174225 9510668.0 388.145172 9716.0 430.200958 23551.0 431.233521 6073.0 462.221497 151142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123656 PEPMASS=484.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C28H31NO5/c1-4-7-20-10-12-21(13-11-20)33-15-14-29-19(2)26(28(31)34-17-16-32-3)24-18-25(30)22-8-5-6-9-23(22)27(24)29/h5-6,8-13,18,30H,4,7,14-17H2,1-3H3 INCHIAUX=BTFLTTRLLLELLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123656 SCANS=21220 52.914829 3028.0 86.833412 2987.0 95.039993 3424.0 118.712479 4072.0 159.465073 3339.0 195.907059 3439.0 244.844284 3263.0 303.210144 18563.0 484.208771 4560240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123657 PEPMASS=460.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C28H31NO5/c1-4-7-20-10-12-21(13-11-20)33-15-14-29-19(2)26(28(31)34-17-16-32-3)24-18-25(30)22-8-5-6-9-23(22)27(24)29/h5-6,8-13,18,30H,4,7,14-17H2,1-3H3 INCHIAUX=BTFLTTRLLLELLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123657 SCANS=21221 51.623329 2221.0 60.571869 3554.0 70.78521 2550.0 70.812569 2422.0 73.994797 2877.0 82.439423 2515.0 82.446297 2894.0 91.583763 2685.0 99.881378 2395.0 135.081314 5026.0 136.285889 3259.0 149.927872 2565.0 166.065811 3770.0 172.04039 10373.0 184.078384 2703.0 192.046112 10462.0 194.061157 177203.0 195.069092 61044.0 196.078232 9121.0 198.055984 3632.0 208.684387 5425.0 208.707031 11063.0 210.056198 9944.0 211.31073 2726.0 212.071609 12738.0 221.047791 5370.0 222.05542 27712.0 222.833374 2742.0 223.064346 24600.0 238.050766 57155.0 239.059692 19761.0 242.289978 2837.0 248.132019 2562.0 266.081421 19385.0 280.910004 2781.0 297.100739 358731.0 343.332977 2578.0 460.214203 145979.0 484.326874 2906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123658 PEPMASS=506.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3 -carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C28H31NO5/c1-4-7-20-10-12-21(13-11-20)33-15-14-29-19(2)26(28(31)34-17-16-32-3)24-18-25(30)22-8-5-6-9-23(22)27(24)29/h5-6,8-13,18,30H,4,7,14-17H2,1-3H3 INCHIAUX=BTFLTTRLLLELLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123658 SCANS=21222 70.419121 2713.0 72.761803 2477.0 82.454773 3454.0 104.356987 4549.0 172.96196 3257.0 194.062531 3219.0 195.068588 2843.0 240.42662 2453.0 249.441467 2906.0 252.034821 2569.0 271.816895 2835.0 297.101685 24850.0 460.2117 25453.0 479.880585 2911.0 731.261658 3225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123659 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoorientin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=ODBRNZZJSYPIDI-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123659 SCANS=21223 62.961559 2374.0 75.795647 2534.0 92.390793 3288.0 104.945 2316.0 107.758202 2515.0 120.87101 2326.0 121.72271 2463.0 133.028976 9823.0 136.232529 3130.0 146.960831 41100.0 160.013794 2381.0 174.955566 49379.0 216.611588 2633.0 242.942871 21232.0 284.033356 4622.0 285.039825 5728.0 297.040344 22533.0 298.047546 14780.0 299.056152 27015.0 311.057861 4985.0 327.050903 44812.0 339.051849 5692.0 357.061371 21510.0 416.073578 3060.0 447.093323 55588.0 773.773376 2637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123660 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoorientin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=ODBRNZZJSYPIDI-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123660 SCANS=21224 53.038849 4819.0 55.018211 19166.0 57.023109 3158.0 57.033772 18357.0 61.028702 13062.0 65.03891 4720.0 66.740913 3763.0 67.017937 4840.0 68.99749 24608.0 69.034157 3402.0 71.013023 4106.0 73.028641 6103.0 73.951447 4575.0 81.033691 29562.0 82.397018 4198.0 85.028557 35884.0 87.972183 3602.0 91.054153 13853.0 93.033287 4106.0 95.048759 7117.0 97.028397 7244.0 103.038887 6469.0 105.033203 5526.0 107.048927 6082.0 109.028107 31686.0 111.984962 3030.0 117.033234 5347.0 119.049156 8183.0 121.02816 36849.0 123.007683 3985.0 123.043556 5383.0 127.038391 4395.0 131.049225 13816.0 133.027496 4264.0 135.043884 95704.0 137.023209 194991.0 137.033752 7754.0 141.017731 44044.0 145.028137 3944.0 147.043716 18887.0 149.023056 42263.0 153.017975 13672.0 159.043671 19099.0 161.023178 74747.0 163.002182 6365.0 163.038895 62963.0 163.054062 5446.0 165.018021 347775.0 167.033539 110799.0 169.027588 4119.0 171.042831 3291.0 173.023849 5019.0 175.038528 4964.0 177.01796 42475.0 177.054214 14376.0 179.033722 40275.0 181.049545 28547.0 183.028519 202120.0 183.046661 6935.0 187.038834 29077.0 189.017914 17477.0 191.033066 40807.0 195.028503 70989.0 203.033859 34766.0 205.049149 36276.0 207.028259 21450.0 209.007141 5389.0 209.043289 5096.0 215.033417 21710.0 221.045334 8424.0 227.070297 4728.0 229.049622 5574.0 231.026764 6483.0 231.064636 4164.0 233.042892 28770.0 241.049438 4971.0 243.028717 25675.0 243.062134 3216.0 245.044296 39759.0 247.022003 4989.0 249.039261 4504.0 255.064438 45256.0 257.080383 3850.0 258.051514 17602.0 261.039062 32306.0 269.043884 4329.0 269.077942 4301.0 271.058502 22998.0 272.067322 22814.0 283.059601 295257.0 285.038483 8228.0 286.046478 101980.0 287.018188 5601.0 287.054138 137444.0 289.035187 6463.0 293.080933 6308.0 295.059113 47693.0 296.065033 4113.0 297.040131 11564.0 297.075043 223803.0 297.66983 3916.0 299.054352 1996587.0 300.062012 284263.0 301.068665 22887.0 305.080109 5568.0 307.059143 12156.0 309.076874 25847.0 310.046082 21005.0 311.053925 285739.0 311.091248 79110.0 313.032776 16567.0 313.070068 72210.0 321.074951 89258.0 323.053741 48797.0 324.061432 74550.0 325.034027 27335.0 325.070068 500159.0 327.04837 13091.0 329.064758 1181483.0 336.061768 7159.0 337.069519 85051.0 339.049438 9933.0 339.085571 246969.0 341.06543 7576.0 349.070374 70272.0 353.064606 599193.0 365.065033 142449.0 367.080902 29691.0 377.06424 131041.0 383.075256 521926.0 395.075195 313348.0 413.08551 450967.0 431.096222 321862.0 449.106567 166704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123661 PEPMASS=471.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Isoorientin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=ODBRNZZJSYPIDI-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123661 SCANS=21225 50.748161 2760.0 60.538391 3007.0 61.30415 2889.0 62.90271 2677.0 73.952019 2588.0 86.743523 2706.0 92.527008 3336.0 130.410156 2508.0 143.03183 10383.0 151.486191 2560.0 187.898422 2711.0 222.969269 2376.0 227.981522 2744.0 281.785248 2658.0 321.03653 6017.0 351.001526 2897.0 351.044495 23681.0 381.057709 35025.0 435.067108 22827.0 453.0784 282606.0 471.088989 926042.0 495.342529 2782.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123662 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Isoorientin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1 INCHIAUX=ODBRNZZJSYPIDI-VJXVFPJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123662 SCANS=21226 73.965332 3686.0 80.52523 3946.0 86.338364 3695.0 92.394829 4176.0 120.40152 4061.0 127.611237 3702.0 133.029327 25295.0 151.097839 4782.0 163.040863 4622.0 175.039749 4986.0 284.03302 24473.0 285.040527 42314.0 296.435852 3660.0 297.039795 65521.0 298.049316 49837.0 299.056427 53547.0 311.056641 14251.0 327.050873 95031.0 339.051849 17406.0 352.143372 3816.0 357.061707 41744.0 383.859314 3350.0 429.082672 13428.0 447.093079 381341.0 711.616089 4357.0 714.517761 4803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123663 PEPMASS=244.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2382-79-8 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=N)O INCHI=InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1 INCHIAUX=HNGIZKAMDMBRKJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123663 SCANS=21227 58.029289 49129.0 59.013519 2239.0 62.887909 2257.0 66.746887 2321.0 70.02935 5369.0 71.02459 3449.0 73.04039 1121826.0 82.404968 2509.0 86.024422 30338.0 92.385262 3080.0 97.040581 169409.0 98.024551 10153.0 113.035599 45222.0 115.051231 687119.0 118.657967 2686.0 125.058441 2398.0 129.568695 2629.0 142.066208 11236.0 159.766708 2470.0 185.072266 26288.0 189.217621 2629.0 244.109131 586956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123664 PEPMASS=268.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2382-79-8 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=N)O INCHI=InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1 INCHIAUX=HNGIZKAMDMBRKJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123664 SCANS=21228 58.30267 2331.0 82.389069 2929.0 90.682693 2308.0 101.682091 2497.0 119.813377 2035.0 130.06517 4966.0 136.061539 5123.0 152.029175 2581.0 240.018951 2255.0 251.078308 3416.0 266.965729 2711.0 268.105103 1422851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123665 PEPMASS=246.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2382-79-8 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=N)O INCHI=InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1 INCHIAUX=HNGIZKAMDMBRKJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123665 SCANS=21229 78.736801 2628.0 82.394386 2659.0 92.373833 3176.0 114.189499 2759.0 115.053886 32845.0 117.057114 15776.0 118.064857 56795.0 130.064987 399504.0 132.080643 875421.0 142.065002 122908.0 142.074341 3268.0 144.080505 65649.0 145.075897 25880.0 146.05983 58187.0 156.080719 21045.0 157.995651 2671.0 158.060059 11282.0 158.083649 67947.0 159.091522 2858559.0 160.075424 152466.0 160.090546 5304.0 169.075775 351776.0 170.059738 493686.0 183.0914 96634.0 184.075333 45630.0 187.086288 499400.0 188.070267 39357.0 201.101974 1469177.0 204.112701 5970.0 211.085999 78784.0 229.096741 649713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123666 PEPMASS=290.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2382-79-8 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1c[nH]c2ccccc12)C(=N)O INCHI=InChI=1S/C13H15N3O2/c1-8(17)16-12(13(14)18)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7,12,15H,6H2,1H3,(H2,14,18)(H,16,17)/t12-/m0/s1 INCHIAUX=HNGIZKAMDMBRKJ-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123666 SCANS=21230 53.51936 2701.0 56.459419 2932.0 58.029221 3097.0 59.013359 21750.0 70.029556 6568.0 71.013458 197657.0 72.008987 3274.0 72.016769 48679.0 73.040359 113050.0 84.10997 2918.0 88.040207 1739171.0 89.037361 55100.0 89.043427 477563.0 96.992943 5831.0 97.040497 27588.0 104.290024 2904.0 114.0196 57988.0 115.00367 305651.0 115.022667 27309.0 115.051277 96933.0 116.007103 118746.0 118.666786 2728.0 130.066528 25004.0 131.069733 32709.0 132.030273 931784.0 133.033966 357364.0 136.224503 3310.0 146.06102 60691.0 147.064575 102882.0 156.045349 48884.0 157.048843 107182.0 173.071884 85497.0 174.05629 100805.0 174.075363 186705.0 175.059433 235052.0 244.108978 205661.0 245.092941 16321.0 246.09642 145986.0 272.075439 40224.0 290.086243 1883218.0 427.179565 2940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123667 PEPMASS=417.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)(1,3,4-oxadiazol-2-ylthio)]e than-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1OC INCHI=InChI=1S/C20H20N2O6S/c1-24-15-7-5-12(9-17(15)26-3)14(23)11-29-20-22-21-19(28-20)13-6-8-16(25-2)18(10-13)27-4/h5-10H,11H2,1-4H3 INCHIAUX=SQDGIOKXZOFAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123667 SCANS=21231 51.023331 5928.0 53.039082 40189.0 65.038979 28751.0 66.046913 36035.0 67.054657 4265.0 68.997337 16353.0 69.033783 13355.0 77.038841 7847.0 78.034058 6020.0 78.046661 4998.0 79.01796 7416.0 79.054428 122731.0 80.062279 6468.0 81.033623 16985.0 81.069992 34576.0 82.041679 12092.0 82.403313 4001.0 85.028038 3439.0 87.985229 19014.0 90.005898 3101.0 91.054367 43004.0 92.049553 114814.0 92.381599 3698.0 93.033447 5557.0 94.041344 63807.0 95.049133 40842.0 97.010658 3432.0 98.03627 18809.0 104.737213 3154.0 105.033249 16934.0 107.048973 128295.0 108.057007 43509.0 109.028236 51092.0 109.064697 71229.0 111.007538 16339.0 116.116966 3643.0 119.049103 12892.0 120.044388 62293.0 121.028084 13713.0 122.036011 99586.0 123.043571 5446.0 124.051819 195457.0 125.059433 31465.0 126.01358 13759.0 126.030807 40307.0 130.039795 5158.0 131.625854 3081.0 135.043533 36457.0 136.05159 20975.0 137.023117 5922.0 137.059418 71186.0 138.067474 33982.0 139.075272 87179.0 141.054916 11439.0 148.039169 274257.0 149.046677 17263.0 151.075211 638600.0 152.070328 6276.0 154.008469 30302.0 154.025558 24378.0 155.069977 63451.0 157.61937 3720.0 163.062592 1433422.0 164.070358 90651.0 165.054428 2263077.0 167.01622 17058.0 168.023666 99961.0 169.031616 153145.0 176.070404 3592.0 179.069916 6901.0 180.024246 24140.0 180.078079 19035.0 180.995575 12563.0 181.032288 27597.0 183.047318 77810.0 190.049591 223949.0 192.012024 3462.0 193.019745 6105.0 194.0271 6404.0 196.018402 14052.0 205.060593 131272.0 207.021576 5490.0 207.076187 47658.0 208.005035 11258.0 208.042343 4819.0 211.042145 28166.0 219.07605 208509.0 222.022186 3857.0 223.029846 66013.0 224.036499 30616.0 235.016113 23990.0 237.928665 3309.0 238.051132 3448.0 239.047546 6640.0 251.048096 96775.0 276.46347 3273.0 279.042999 246450.0 284.091003 3353.0 300.12204 45802.0 373.121918 15453.0 417.110413 962642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123668 PEPMASS=439.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)(1,3,4-oxadiazol-2-ylthio)]e than-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1OC INCHI=InChI=1S/C20H20N2O6S/c1-24-15-7-5-12(9-17(15)26-3)14(23)11-29-20-22-21-19(28-20)13-6-8-16(25-2)18(10-13)27-4/h5-10H,11H2,1-4H3 INCHIAUX=SQDGIOKXZOFAKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123668 SCANS=21232 66.427696 2225.0 78.914169 2297.0 82.39608 2369.0 82.401573 2528.0 92.380653 2491.0 181.297485 2765.0 186.052185 51799.0 227.078247 3451.0 276.029663 76291.0 279.399719 2835.0 344.508972 2765.0 439.092377 485069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123669 PEPMASS=393.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl}-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C=CC(=O)c2ccccc2)ccc1OCc1ccccc1Cl INCHI=InChI=1S/C24H21ClO3/c1-2-27-24-16-18(12-14-22(26)19-8-4-3-5-9-19)13-15-23(24)28-17-20-10-6-7-11-21(20)25/h3-16H,2,17H2,1H3/b14-12+ INCHIAUX=IEQXMKLSFWMELP-WYMLVPIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123669 SCANS=21233 50.01572 5836.0 51.023479 6621.0 53.039108 42002.0 55.018181 5134.0 63.023312 6206.0 69.830711 3261.0 72.984306 4973.0 77.039047 12985.0 79.054657 5542.0 81.033768 14773.0 89.038689 168270.0 90.04644 24548.0 91.05442 74943.0 92.062286 20322.0 94.041656 4620.0 95.049332 35639.0 98.999542 67947.0 103.054237 34698.0 105.033478 1671872.0 107.048973 14607.0 110.036339 18127.0 111.591469 3826.0 115.054367 14930.0 117.033951 4726.0 117.069923 21405.0 118.041367 20995.0 119.049103 100234.0 120.056908 170574.0 121.028519 51789.0 123.044144 15544.0 125.015198 5584313.0 126.017799 4730.0 131.049133 119777.0 133.028076 8543.0 134.036606 13614.0 134.791931 3269.0 135.044296 6298.0 136.052048 16318.0 137.01535 7374.0 141.070419 6520.0 144.057388 17533.0 145.027863 5000.0 145.064621 53196.0 146.036285 5692.0 147.043869 281530.0 148.052261 18454.0 149.059631 64939.0 151.075531 18855.0 152.062927 6193.0 153.069855 7535.0 155.084595 4000.0 157.064713 14516.0 159.044891 7509.0 163.039505 6579.0 163.075226 127567.0 165.010132 4628.0 165.069687 35693.0 166.04155 64300.0 166.077393 18809.0 167.085648 42595.0 171.044678 14398.0 173.05986 22828.0 175.038879 364365.0 178.077744 22840.0 179.085312 70004.0 180.09288 5569.0 181.064743 15519.0 183.080658 8400.0 189.054276 6570.0 193.064911 8124.0 193.101273 6399.0 194.071838 28796.0 195.080353 66242.0 197.096069 20887.0 203.085602 15757.0 204.093399 5276.0 205.065155 6482.0 207.0802 180940.0 208.088333 4106.0 211.075378 22378.0 212.08252 20883.0 213.045471 4956.0 213.090454 16941.0 215.063309 6513.0 215.084579 10494.0 217.064545 6752.0 221.09581 30856.0 223.075104 110423.0 225.090744 190059.0 231.080582 23899.0 232.087738 38470.0 233.095856 75359.0 235.075043 72787.0 238.09845 4612.0 239.069199 50598.0 240.078461 22430.0 241.04213 5859.0 243.056259 7375.0 247.051422 4024.0 249.090652 152465.0 250.098526 237272.0 251.106216 6880.0 253.08551 465210.0 265.101837 6215.0 266.107147 6404.0 267.101227 72202.0 268.108948 175891.0 271.087677 3852.0 273.06842 5595.0 291.093353 5199.0 301.077362 7358.0 311.107086 13825.0 319.087677 83399.0 319.127319 4175.0 329.072784 16174.0 337.097595 6067.0 347.082428 221211.0 365.087738 32865.0 365.132904 15546.0 375.114777 7495.0 393.12442 2103013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123670 PEPMASS=415.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl}-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C=CC(=O)c2ccccc2)ccc1OCc1ccccc1Cl INCHI=InChI=1S/C24H21ClO3/c1-2-27-24-16-18(12-14-22(26)19-8-4-3-5-9-19)13-15-23(24)28-17-20-10-6-7-11-21(20)25/h3-16H,2,17H2,1H3/b14-12+ INCHIAUX=IEQXMKLSFWMELP-WYMLVPIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123670 SCANS=21234 76.5933 2252.0 80.947861 2777.0 84.223824 2459.0 104.289558 2831.0 208.85994 11132.0 212.686035 2405.0 261.052155 5992.0 275.06839 23274.0 290.090729 395786.0 303.217926 3176.0 308.104065 3195.0 331.11792 23625.0 342.154175 5706.0 415.106323 547613.0 415.23877 12902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123671 PEPMASS=294.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-(piperidylsulfonyl)chromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2o1 INCHI=InChI=1S/C14H15NO4S/c16-14-7-4-11-10-12(5-6-13(11)19-14)20(17,18)15-8-2-1-3-9-15/h4-7,10H,1-3,8-9H2 INCHIAUX=WUFNZVBFHMJKBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123671 SCANS=21235 53.03904 4317.0 53.86388 2638.0 55.01844 6172.0 56.050011 73222.0 57.057789 10913.0 63.023369 3833.0 65.038986 95627.0 65.644547 2837.0 67.054863 4855.0 70.065536 110584.0 70.069847 3844.0 79.018112 18086.0 79.05468 3320.0 82.066162 3165.0 84.081039 2574064.0 84.959679 3328.0 85.088837 483928.0 89.038773 198857.0 89.045097 6023.0 91.054451 61326.0 93.033463 10572.0 97.693398 2551.0 102.046448 4151.0 103.054192 84616.0 103.976936 3293.0 105.033096 5268.0 107.048897 4871.0 117.033447 478703.0 117.078438 11563.0 118.041 3621.0 119.049019 50032.0 120.566353 2847.0 121.028503 16222.0 133.02803 23642.0 134.036148 22615.0 135.044357 36504.0 145.028366 115459.0 147.043945 144295.0 158.74646 3142.0 161.02327 215573.0 162.031174 56527.0 163.038895 216050.0 173.0345 194275.0 178.026031 173329.0 195.877747 2905.0 208.990204 228352.0 211.005981 18025.0 294.079071 2016710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123672 PEPMASS=200.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-CHLORO-L-PHENYLALANINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 INCHIAUX=NIGWMJHCCYYCSF-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123672 SCANS=21236 55.934898 229530.0 70.958344 33325.0 71.929718 16191.0 72.937462 58905.0 73.94529 4047.0 73.961327 3775.0 74.096809 14395.0 75.099854 4363.0 84.329987 2943.0 87.643669 2827.0 88.968674 62453.0 89.939934 21310.0 90.947823 50796.0 91.054352 62261.0 102.046753 4420.0 103.054443 3097.0 103.943123 4579.0 105.934723 18193.0 106.979027 3760.0 107.950409 49051.0 111.984398 3843.0 113.015167 68960.0 113.963837 18010.0 117.934761 7120.0 118.065117 750899.0 119.072983 1209068.0 123.945953 2891.0 125.015678 5552.0 125.960716 51482.0 127.031281 4856.0 128.950668 338977.0 130.966431 27376.0 135.93367 6635.0 135.945343 144749.0 136.22348 3736.0 137.004791 4600.0 137.015259 237778.0 141.010101 296205.0 146.950897 3820.0 146.961288 206734.0 148.977142 38010.0 153.956161 69523.0 154.041763 5455930.0 155.025909 4310.0 158.946564 6997.0 158.961151 138336.0 165.010101 191113.0 169.97699 23875.0 176.957214 4762.0 176.970993 40920.0 183.020599 139518.0 199.989639 6521.0 200.047165 260946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123673 PEPMASS=198.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-CHLORO-L-PHENYLALANINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(Cl)cc1)C(=O)O INCHI=InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1 INCHIAUX=NIGWMJHCCYYCSF-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123673 SCANS=21237 61.98785 21499.0 68.995369 8212.0 72.008812 67071.0 82.417999 2709.0 92.395721 2568.0 103.920471 33110.0 103.976868 16804.0 112.985458 8243.0 122.893921 27518.0 123.901993 3165.0 125.016609 15726.0 137.016434 28890.0 141.912292 8552.0 152.041306 2965.0 153.012146 2693.0 169.908035 3329.0 181.006348 165219.0 198.032959 119939.0 215.575089 2333.0 384.191467 2563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123674 PEPMASS=270.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-furylmethyl)(2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1C(O)=NCc1ccco1 INCHI=InChI=1S/C15H11NO4/c17-14(16-9-11-5-3-7-19-11)12-8-10-4-1-2-6-13(10)20-15(12)18/h1-8H,9H2,(H,16,17) INCHIAUX=RPCCHZJSMNRGCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123674 SCANS=21238 53.039089 86194.0 56.965099 2294.0 66.734322 3552.0 67.97805 2240.0 69.033928 5684.0 78.597649 2415.0 79.722122 2479.0 81.033752 2245472.0 83.060432 27137.0 84.068398 153637.0 87.875664 2747.0 92.362839 2954.0 92.368942 2972.0 97.075928 3044.0 104.274323 3885.0 110.216278 3335.0 118.065002 49180.0 119.049294 11604.0 135.091507 5499.0 157.94989 3023.0 173.022217 4674.0 183.957458 23674.0 186.091248 145725.0 188.105865 4583.0 191.013947 4427.0 191.033615 132917.0 202.049576 42653.0 251.983978 38753.0 270.075897 8918.0 270.159607 127163.0 550.821838 2638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123675 PEPMASS=292.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-furylmethyl)(2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1C(O)=NCc1ccco1 INCHI=InChI=1S/C15H11NO4/c17-14(16-9-11-5-3-7-19-11)12-8-10-4-1-2-6-13(10)20-15(12)18/h1-8H,9H2,(H,16,17) INCHIAUX=RPCCHZJSMNRGCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123675 SCANS=21239 60.23373 2649.0 73.941772 2283.0 81.033577 13503.0 82.381363 2395.0 83.036697 2279.0 92.999733 2632.0 100.37027 2394.0 118.634163 2909.0 126.406067 2167.0 127.658836 2606.0 136.189713 2338.0 190.471252 2550.0 255.916672 2581.0 292.057617 547710.0 304.438293 2206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123676 PEPMASS=445.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene ]-2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1C INCHI=InChI=1S/C21H17ClN2O5S/c1-11-3-4-14(5-12(11)2)23-19(25)9-24-20(26)18(30-21(24)27)7-13-6-16-17(8-15(13)22)29-10-28-16/h3-8H,9-10H2,1-2H3,(H,23,25)/b18-7+ INCHIAUX=VNDHBRBARIICNH-CNHKJKLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123676 SCANS=21240 56.013512 43121.0 66.215988 3828.0 68.980278 4023.0 69.992607 3897.0 82.3946 5690.0 92.372963 5934.0 94.995102 8783.0 99.871361 3815.0 105.069923 6769.0 107.072617 39709.0 108.002762 29737.0 118.98719 4870.0 118.996162 19036.0 122.096237 231347.0 122.168503 4230.0 122.989853 8225.0 125.98629 4412.0 129.963821 43312.0 130.971802 9248.0 134.018295 10114.0 134.096191 29716.0 134.989166 32381.0 135.521255 4102.0 138.009979 5625.0 141.963959 47545.0 142.971832 21139.0 143.036819 7054.0 146.004898 6684.0 147.963608 3803.0 150.010712 6034.0 150.985016 5977.0 153.963089 55060.0 154.971603 19926.0 156.950577 19214.0 157.959305 23119.0 158.966263 5051.0 159.013992 25268.0 161.046127 13933.0 166.0056 9017.0 166.971558 4498.0 168.95079 4568.0 168.989151 8039.0 169.004807 100130.0 170.96759 5630.0 173.046997 23662.0 174.000488 22746.0 175.008224 42707.0 177.000031 15204.0 178.006378 29610.0 181.004715 16107.0 181.958862 106382.0 181.982269 67205.0 182.966248 130693.0 184.982574 7583.0 185.386124 4691.0 186.960068 14425.0 191.015762 25935.0 193.982254 23349.0 194.978058 18236.0 196.015457 157233.0 196.982315 10038.0 201.042267 4656.0 201.995224 100148.0 203.003403 6062.0 204.010941 21075.0 204.995132 343726.0 205.018738 97874.0 206.000458 22806.0 207.008041 8393.0 208.015671 16356.0 209.953705 4555862.0 209.976578 628456.0 210.961105 864938.0 211.968918 2967438.0 214.955017 6150.0 224.010803 47105.0 224.9767 282379.0 227.96347 24223.0 228.970718 7621.0 232.00589 167744.0 232.026337 5947.0 233.013641 432923.0 237.971817 4530603.0 238.95578 242426.0 239.962921 17448.0 239.987274 156431.0 260.000671 73465.0 261.008942 45373.0 267.981873 168978.0 278.998169 55894.0 283.97702 48927.0 292.997101 8458.0 295.976868 566872.0 313.987518 4300226.0 315.993256 8223.0 323.971924 2765583.0 337.003479 72858.0 356.034485 6341.0 427.050537 130657.0 444.673004 4775.0 445.059967 118097.0 459.761017 4761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123677 PEPMASS=467.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene ]-2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1C INCHI=InChI=1S/C21H17ClN2O5S/c1-11-3-4-14(5-12(11)2)23-19(25)9-24-20(26)18(30-21(24)27)7-13-6-16-17(8-15(13)22)29-10-28-16/h3-8H,9-10H2,1-2H3,(H,23,25)/b18-7+ INCHIAUX=VNDHBRBARIICNH-CNHKJKLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123677 SCANS=21241 55.922569 3062.0 64.977562 7066.0 73.950142 3470.0 83.489891 3083.0 104.278343 4661.0 118.646233 2852.0 134.096619 6342.0 138.054626 3149.0 155.206009 3110.0 192.992966 4265.0 247.999878 4308.0 249.354889 3140.0 262.921936 5370.0 354.105438 2953.0 409.08548 40059.0 467.042969 5027099.0 485.054596 13268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123678 PEPMASS=443.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene ]-2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1C INCHI=InChI=1S/C21H17ClN2O5S/c1-11-3-4-14(5-12(11)2)23-19(25)9-24-20(26)18(30-21(24)27)7-13-6-16-17(8-15(13)22)29-10-28-16/h3-8H,9-10H2,1-2H3,(H,23,25)/b18-7+ INCHIAUX=VNDHBRBARIICNH-CNHKJKLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123678 SCANS=21242 56.359371 2421.0 74.842934 2763.0 92.99556 4758.0 102.956741 54065.0 112.985603 9785.0 118.666939 3046.0 118.992851 2879.0 120.081886 12843.0 146.061462 3683.0 170.944382 4803.0 171.73082 2662.0 174.651886 3076.0 175.087631 11551.0 177.001755 6194.0 178.990311 10263.0 181.959808 12656.0 182.967468 11124.0 187.087357 3779.0 192.990631 4578.0 203.082443 618314.0 207.635712 16474.0 210.642441 2978.0 210.962921 12669.0 212.978165 11667.0 227.746872 2553.0 238.93161 18744.0 240.972549 10927.0 242.985336 12161.0 254.985352 4959.0 256.968994 3150.0 260.001923 20697.0 267.984009 63340.0 281.963959 6177.0 290.985352 2622.0 292.981506 3286.0 295.978546 55023.0 303.221924 4199.0 304.982269 4118.0 360.046661 52389.0 369.060211 2599.0 407.066742 4685.0 422.98584 3708.0 442.975586 41146.0 443.046234 433884.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123679 PEPMASS=479.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethylphenyl)-2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolan-5-yl))methylene ]-2,4-dioxo(1,3-thiazolidin-3-yl)}acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1C INCHI=InChI=1S/C21H17ClN2O5S/c1-11-3-4-14(5-12(11)2)23-19(25)9-24-20(26)18(30-21(24)27)7-13-6-16-17(8-15(13)22)29-10-28-16/h3-8H,9-10H2,1-2H3,(H,23,25)/b18-7+ INCHIAUX=VNDHBRBARIICNH-CNHKJKLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123679 SCANS=21243 55.164299 3232.0 72.256348 2517.0 92.383926 3217.0 110.188072 2245.0 138.927811 3566.0 156.920883 3464.0 186.570404 3021.0 206.897537 10860.0 274.884674 10885.0 281.117371 2666.0 342.871735 3599.0 478.97644 10674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123680 PEPMASS=434.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chloro-3-methylphenoxy)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)ccc1Cl INCHI=InChI=1S/C25H20ClNO4/c1-15-11-18(27-24(28)14-30-19-8-10-22(26)16(2)12-19)7-9-20(15)21-13-17-5-3-4-6-23(17)31-25(21)29/h3-13H,14H2,1-2H3,(H,27,28) INCHIAUX=YEPHDQPVULRLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123680 SCANS=21244 50.181721 2961.0 55.018131 3556.0 65.035133 6665.0 65.038986 193258.0 66.046783 4577.0 67.054604 8033.0 70.994278 2893.0 89.03878 53141.0 90.046501 4174.0 90.064636 3290.0 91.054359 412323.0 92.062012 15187.0 92.366341 3178.0 93.033287 6781.0 94.041367 12931.0 98.999542 21127.0 103.054092 5690.0 106.041428 5455.0 106.057999 3481.0 106.065193 60443.0 107.048737 12298.0 109.064453 19389.0 115.054253 31242.0 117.057281 4947.0 118.041351 72782.0 118.065193 7922.0 119.049004 64342.0 119.059151 10833.0 119.072311 13026.0 120.056557 5815.0 120.080597 19007.0 121.028389 38030.0 125.015213 435152.0 127.030838 295981.0 127.046471 4381.0 129.009674 4889.0 130.065033 19629.0 131.048798 19627.0 131.072662 24132.0 133.028229 54969.0 133.051239 3849.0 134.059998 39783.0 139.410492 3426.0 142.0177 4750.0 142.064865 13830.0 143.02594 41817.0 143.072647 35092.0 146.060287 34904.0 147.04393 4163.0 147.067612 48420.0 148.075668 112349.0 153.010269 3463.0 153.021255 140343.0 155.025711 526268.0 159.043823 19123.0 164.217148 3475.0 165.069824 21272.0 166.077362 15749.0 167.085678 6751.0 170.060379 4739.0 177.09053 4073.0 178.077606 80840.0 179.085236 50898.0 180.079102 4167.0 181.064972 4468.0 181.086044 9510.0 181.102783 32200.0 183.020477 6093.0 189.069687 3845.0 190.077362 13431.0 191.085968 44042.0 192.095169 4547.0 193.08493 104751.0 193.102539 47767.0 194.074173 6902.0 194.0961 44638.0 195.080017 15130.0 196.111618 39904.0 202.07756 44231.0 203.085358 24086.0 204.080017 59485.0 205.064438 23147.0 205.08812 41040.0 206.095901 49876.0 207.081055 69763.0 207.102509 9306.0 208.089737 10750.0 208.111725 120470.0 209.080566 40015.0 217.088852 20102.0 218.072311 13520.0 218.096176 54680.0 219.080826 92417.0 219.103729 14269.0 220.075241 23513.0 220.090881 8898.0 220.110794 48855.0 221.083206 100463.0 221.096985 46923.0 222.08905 157192.0 223.074951 13101.0 223.09877 87985.0 224.084991 5540.0 224.107117 53718.0 231.080475 31208.0 233.057999 4643.0 233.097641 35146.0 234.067871 4380.0 234.091034 100696.0 235.076263 59394.0 235.100174 10841.0 236.106613 541028.0 237.089996 17940.0 238.086334 7382.0 246.090988 53123.0 247.074707 62592.0 247.099518 7481.0 248.074814 6147.0 248.10672 11418.0 249.080978 123631.0 250.085571 371103.0 251.093887 46486.0 252.071548 8389.0 252.101425 236160.0 262.084351 6226.0 263.094208 4547.0 264.101593 2325582.0 265.109619 6539.0 274.085693 6169.0 276.102051 12663.0 277.07312 6941.0 278.080719 334946.0 292.096191 267625.0 293.103882 88206.0 320.005798 3547.0 349.163879 3622.0 416.105438 5767.0 434.114685 862800.0 452.125641 38556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123681 PEPMASS=456.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-chloro-3-methylphenoxy)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)ccc1Cl INCHI=InChI=1S/C25H20ClNO4/c1-15-11-18(27-24(28)14-30-19-8-10-22(26)16(2)12-19)7-9-20(15)21-13-17-5-3-4-6-23(17)31-25(21)29/h3-13H,14H2,1-2H3,(H,27,28) INCHIAUX=YEPHDQPVULRLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123681 SCANS=21245 54.054031 2608.0 87.818321 2751.0 104.277161 2787.0 106.389862 2622.0 120.112717 2511.0 121.028381 6235.0 177.091568 3470.0 208.483093 11329.0 208.502106 2694.0 273.076141 4580.0 314.077301 4287.0 315.089264 3620.0 347.075897 16577.0 348.158569 3118.0 383.307098 2857.0 424.381866 3551.0 456.097107 2636276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123682 PEPMASS=432.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-chloro-3-methylphenoxy)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)ccc1Cl INCHI=InChI=1S/C25H20ClNO4/c1-15-11-18(27-24(28)14-30-19-8-10-22(26)16(2)12-19)7-9-20(15)21-13-17-5-3-4-6-23(17)31-25(21)29/h3-13H,14H2,1-2H3,(H,27,28) INCHIAUX=YEPHDQPVULRLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123682 SCANS=21246 92.379707 3449.0 93.034447 25345.0 104.287529 3081.0 105.034698 4308.0 140.026352 3063.0 141.011398 1662658.0 147.406784 3069.0 181.006058 14581.0 211.182114 4769.0 222.092575 44152.0 223.076614 143292.0 250.087418 33590.0 251.071487 222342.0 308.227356 3105.0 314.436188 2702.0 346.100433 196412.0 374.095367 498614.0 376.266846 2740.0 384.351288 3103.0 432.100677 555163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123683 PEPMASS=478.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-chloro-3-methylphenoxy)-N-[3-methyl-4-(2-oxochromen-3-yl)phenyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)ccc1Cl INCHI=InChI=1S/C25H20ClNO4/c1-15-11-18(27-24(28)14-30-19-8-10-22(26)16(2)12-19)7-9-20(15)21-13-17-5-3-4-6-23(17)31-25(21)29/h3-13H,14H2,1-2H3,(H,27,28) INCHIAUX=YEPHDQPVULRLFT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123683 SCANS=21247 68.207153 2281.0 72.264801 2641.0 73.953499 3091.0 118.652763 2911.0 136.203049 3186.0 138.595764 2216.0 141.011292 107969.0 144.795029 2399.0 147.709229 2509.0 163.247513 3001.0 185.394028 2545.0 223.076477 5498.0 251.071808 5153.0 266.759491 2715.0 346.099152 11570.0 374.096069 21890.0 432.099884 72400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123684 PEPMASS=347.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1603292 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16+,18+,19-,20-/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-LTLIZFCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123684 SCANS=21248 51.396801 2807.0 53.03899 7457.0 55.0182 35698.0 55.054668 29418.0 57.03384 4189.0 57.070358 4243.0 59.049629 4087.0 62.670712 2636.0 65.038773 4670.0 66.75312 2867.0 67.054588 78638.0 69.033813 30811.0 69.070213 89421.0 79.054428 237307.0 81.033524 15633.0 81.070061 323961.0 83.049217 15053.0 83.085663 29715.0 85.064659 5815.0 91.054268 141667.0 93.069847 101809.0 95.049057 35156.0 95.085503 148493.0 97.064667 19451.0 97.101082 4488.0 99.080307 29545.0 103.054039 53471.0 104.302338 4425.0 105.069778 356078.0 107.048973 24350.0 107.077568 6052.0 107.08532 109401.0 107.093613 4313.0 109.06443 23239.0 109.101082 82344.0 111.080063 5125.0 112.687141 3515.0 115.05378 28045.0 116.061417 3969.0 117.069702 118544.0 119.048843 5300.0 119.085449 134010.0 121.064438 24990.0 121.100983 68771.0 123.080406 22087.0 123.116562 29451.0 125.095886 39968.0 128.061829 24252.0 129.069626 91937.0 131.048935 18303.0 131.085373 117225.0 133.064621 497429.0 133.100891 64687.0 135.080246 35639.0 135.116257 7651.0 137.05986 6354.0 137.096176 6869.0 141.069733 85085.0 142.077271 28337.0 143.085358 112784.0 144.093307 7257.0 145.064499 61367.0 145.100906 61196.0 147.080109 47244.0 147.116455 12842.0 149.059616 21793.0 149.095963 43657.0 151.038986 3091.0 151.074905 16022.0 151.111588 25229.0 152.061859 13702.0 153.069855 42971.0 154.077347 24462.0 155.070984 10204.0 155.085083 110037.0 156.09288 18223.0 157.064804 53276.0 157.100891 85654.0 158.072311 6079.0 159.044907 6411.0 159.080551 76938.0 159.11673 56566.0 161.060104 22181.0 161.095444 23905.0 161.131882 15255.0 163.074646 23800.0 163.111206 4792.0 165.069901 49900.0 165.090363 15746.0 166.077286 33525.0 166.347824 3332.0 167.085266 100487.0 167.10643 13259.0 168.092758 15424.0 169.064789 28628.0 169.100784 108394.0 170.072266 6955.0 170.107391 4425.0 171.07991 53754.0 171.116302 63064.0 172.087372 5785.0 173.059372 7158.0 173.096024 37816.0 173.132446 12086.0 175.075089 13078.0 175.111542 7203.0 177.090866 18884.0 178.077148 13395.0 179.0858 54234.0 179.103821 6999.0 180.092865 14306.0 181.064545 29289.0 181.10083 94642.0 182.072006 23402.0 182.108505 18365.0 183.079941 93829.0 183.116562 56902.0 184.087769 5938.0 185.05925 4287.0 185.095688 71130.0 185.132477 19235.0 187.074875 20848.0 187.11145 42600.0 189.091003 5211.0 189.127762 5399.0 190.078964 3720.0 191.085617 19438.0 191.104507 4545.0 192.093536 13663.0 193.101135 59584.0 194.072647 6720.0 194.1091 13122.0 195.080383 73659.0 195.115936 60240.0 196.088196 28452.0 196.124695 16760.0 197.095932 98020.0 197.131653 37502.0 198.102829 5230.0 199.075348 23591.0 199.111542 52041.0 199.147247 21494.0 201.090454 30009.0 201.162918 13824.0 203.086838 8745.0 203.105423 5533.0 204.09343 4245.0 205.084869 21878.0 205.10408 26340.0 206.108902 13376.0 207.080078 16430.0 207.116058 37890.0 208.087952 4890.0 208.124588 14509.0 209.075851 5414.0 209.096252 98384.0 209.131424 45047.0 210.103683 21868.0 211.075241 49285.0 211.110962 67835.0 211.146255 29053.0 211.264313 3770.0 212.119202 15583.0 213.090729 72222.0 213.127136 20273.0 213.162048 4212.0 215.085693 4336.0 215.106094 15596.0 217.100403 13958.0 218.108414 5942.0 219.081131 11764.0 219.116135 6450.0 220.087845 6112.0 220.125259 14796.0 221.096344 30594.0 221.132111 15077.0 222.103775 6029.0 222.140991 13197.0 223.075546 4960.0 223.110748 45124.0 223.147842 13597.0 224.11908 36811.0 225.091095 22854.0 225.126938 82679.0 225.163284 22761.0 227.106293 34024.0 227.142593 20169.0 227.178513 14297.0 229.084534 5946.0 229.158478 5721.0 231.100388 5823.0 232.12355 6307.0 233.095215 15791.0 234.103668 12748.0 235.111267 19714.0 235.147537 23915.0 237.089935 15259.0 237.127182 15711.0 237.163193 59903.0 238.13475 14990.0 238.964752 3977.0 239.105759 17425.0 239.141998 22118.0 241.123047 9168.0 241.156921 6993.0 243.098694 3840.0 243.137634 3971.0 245.115768 4776.0 247.1474 22544.0 248.119278 14682.0 250.133453 4208.0 251.106033 12313.0 251.141724 5205.0 252.114349 6744.0 253.12291 14418.0 253.157715 129884.0 255.101791 34924.0 255.138184 6915.0 255.173599 81498.0 263.142548 35666.0 265.126343 4481.0 265.158203 127171.0 267.137054 3844.0 271.168274 49429.0 273.18399 54104.0 275.16452 16466.0 281.152832 278588.0 283.168549 345481.0 293.152496 53280.0 299.16333 283523.0 301.178925 578328.0 311.163239 246554.0 319.190613 14325.0 329.128387 6743.0 329.17392 292715.0 347.184296 433312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123685 PEPMASS=387.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1603292 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16+,18+,19-,20-/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-LTLIZFCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123685 SCANS=21249 55.289291 2711.0 62.982368 2686.0 63.017361 2550.0 82.492249 2739.0 98.727814 2612.0 104.302422 2864.0 119.139839 2677.0 185.429504 3034.0 341.169434 19095.0 369.167175 61449.0 387.176819 3496411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123686 PEPMASS=363.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1603292 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16+,18+,19-,20-/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-LTLIZFCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123686 SCANS=21250 53.101479 1826.0 54.73843 2122.0 58.848518 2190.0 59.1647 2196.0 60.55407 2125.0 68.079002 2859.0 69.034073 4032.0 72.992661 22487.0 83.049927 3353.0 95.050018 2694.0 107.049988 18727.0 108.021294 2775.0 109.029152 2399.0 111.044693 2756.0 119.049583 3118.0 121.029823 3754.0 121.065567 9968.0 123.045486 4563.0 134.035873 2781.0 135.0448 11506.0 135.081924 3793.0 137.096878 5537.0 149.060501 13960.0 161.097656 9089.0 167.33403 2452.0 173.097351 3262.0 177.054642 3416.0 179.107666 13012.0 191.107574 12016.0 197.09639 5109.0 200.04924 2330.0 201.091522 2927.0 208.865417 5423.0 208.887619 4866.0 211.097534 3892.0 246.088959 3932.0 253.124786 4127.0 253.159271 9871.0 254.130417 5087.0 263.143524 4687.0 265.160004 3406.0 269.153961 3488.0 271.1698 2731.0 279.099518 2821.0 281.154785 14331.0 283.168884 4769.0 291.140594 3868.0 294.126343 3802.0 297.150238 16774.0 299.164642 13343.0 301.180481 11401.0 309.148651 52283.0 315.159302 13737.0 327.159729 120646.0 333.171509 9883.0 345.170105 66828.0 363.180969 55823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123687 PEPMASS=409.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1603292 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O INCHI=InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16+,18+,19-,20-/m0/s1 INCHIAUX=SDHTXBWLVGWJFT-LTLIZFCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123687 SCANS=21251 58.306919 2226.0 58.901321 2286.0 59.022331 1897.0 68.686729 2497.0 73.972382 2955.0 74.046028 2182.0 78.95668 2577.0 104.311371 3082.0 107.050171 3397.0 151.665985 2308.0 195.094772 2316.0 197.415451 2479.0 234.1082 2530.0 276.885712 2549.0 309.148529 5223.0 327.159119 12207.0 341.012268 2293.0 345.170929 20997.0 363.182251 21944.0 397.297058 2745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123688 PEPMASS=275.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C(=O)O INCHI=InChI=1S/C14H14N2O4/c1-9-7-12(17)15(2)14(20)16(9)8-10-5-3-4-6-11(10)13(18)19/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=OHZHMFHUDGVZSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123688 SCANS=21252 56.049809 9966.0 56.50201 2796.0 58.029301 12652.0 68.013397 3049.0 69.992683 4271.0 79.054497 68895.0 84.044647 109228.0 84.959824 10849.0 91.054497 4824.0 97.07589 12428.0 98.059601 4231.0 104.270798 3410.0 107.049042 15133.0 109.039581 43189.0 110.023628 240752.0 123.054764 4774.0 133.027969 6301.0 135.044006 1007934.0 136.194702 2646.0 140.63385 3328.0 141.065796 3091221.0 141.499466 2954.0 153.644302 2653.0 172.075943 29896.0 200.070374 92298.0 257.091522 25359.0 275.102203 752875.0 304.707611 2863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123689 PEPMASS=273.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C(=O)O INCHI=InChI=1S/C14H14N2O4/c1-9-7-12(17)15(2)14(20)16(9)8-10-5-3-4-6-11(10)13(18)19/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=OHZHMFHUDGVZSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123689 SCANS=21253 54.034519 14528.0 66.44812 2853.0 73.4645 2547.0 82.029671 133325.0 95.061447 4410.0 96.045441 39642.0 104.288193 5064.0 129.071167 4561.0 139.051392 7831927.0 139.165527 6130.0 157.053497 52765.0 172.076569 66783.0 220.09761 3668.0 229.098404 4853.0 273.088287 71801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123690 PEPMASS=547.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(3,6-dimethyl-2,4-dioxo-1,3-dihydropyrimidinyl)methyl]benzoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C(=O)O INCHI=InChI=1S/C14H14N2O4/c1-9-7-12(17)15(2)14(20)16(9)8-10-5-3-4-6-11(10)13(18)19/h3-7H,8H2,1-2H3,(H,18,19) INCHIAUX=OHZHMFHUDGVZSK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123690 SCANS=21254 57.673988 2297.0 77.665527 2647.0 126.160393 2611.0 136.158524 2775.0 139.039017 4993.0 139.051392 149046.0 144.871765 2381.0 157.958572 3396.0 272.660278 2852.0 273.088745 16664.0 303.727142 2753.0 362.501221 2780.0 384.396881 2605.0 417.210602 3130.0 443.277679 3199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123691 PEPMASS=271.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,7-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C9H10N4O4S/c1-12-5-6(10-9(12)18-3-4(14)15)13(2)8(17)11-7(5)16/h3H2,1-2H3,(H,14,15)(H,11,16,17) INCHIAUX=YNICQCYEETVXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123691 SCANS=21255 53.629391 2631.0 55.042141 11529.0 57.045078 17064.0 58.029209 33633.0 59.99062 3064.0 61.623329 2949.0 67.029404 130614.0 68.037354 5265.0 69.008522 3958.0 69.045036 56201.0 71.990692 6168.0 72.937469 2941.0 74.006241 21907.0 77.437263 2860.0 81.044899 37936.0 82.052719 96544.0 83.023949 3601.0 83.060509 57543.0 84.960052 3875.0 84.985703 6216.0 84.998062 16968.0 93.339302 2594.0 94.039917 20207.0 94.373207 2888.0 96.055557 11997.0 97.039352 2811.0 99.001137 49566.0 99.013023 6028.0 99.984833 4123.0 100.008659 3076.0 105.828773 3190.0 107.583763 3003.0 108.047188 4273.0 108.055496 122536.0 109.039337 18186.0 110.034782 3542.0 110.070999 11889.0 111.000938 3792.0 112.008858 15575.0 113.016487 37295.0 113.033867 3661.0 114.024651 4412.0 117.99556 12072.0 120.055702 13267.0 124.008659 24711.0 124.050232 18922.0 125.004257 4226.0 125.016502 7201.0 125.058487 5690.0 126.011948 25250.0 126.995499 5245.0 127.049797 6212.0 129.011673 16100.0 130.018539 4533.0 135.066391 16265.0 136.050537 20439.0 137.081879 4905.0 138.065582 12586.0 140.027435 267430.0 141.011032 5013.0 141.035217 118031.0 142.043274 33291.0 144.010468 3614.0 145.006332 22449.0 149.057999 6760.0 150.010895 4306.0 151.061172 27757.0 151.072952 3013.0 153.053223 4525.0 154.006699 11807.0 154.042969 19508.0 154.060608 11943.0 155.068771 3552.0 155.99939 3515.0 156.022354 32620.0 156.05838 6687.0 157.006744 4344.0 157.029617 5826.0 158.000504 3739.0 161.046463 4515.0 167.038345 118061.0 167.056046 66952.0 168.022308 330995.0 168.045837 42434.0 169.030121 836173.0 169.052933 22277.0 172.018112 3250.0 179.056091 186452.0 180.063629 25452.0 181.055176 7443.0 181.071106 30977.0 182.037842 118049.0 183.067978 4172.0 184.017365 15318.0 186.032715 50130.0 187.040695 32608.0 191.055191 4383.0 192.063705 25548.0 193.016953 6715.0 193.071945 6615.0 194.079224 18125.0 197.012009 33598.0 197.066513 19892.0 198.020004 6826.0 208.392014 4983.0 210.032669 19578.0 210.980743 4292.0 211.028046 991257.0 212.035843 1380659.0 213.043701 245827.0 225.04364 188045.0 227.059219 27869.0 228.043259 18359.0 245.389984 6370.0 246.648178 3631.0 247.869431 4429.0 247.894928 6253.0 253.038361 209159.0 271.048889 2941920.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123692 PEPMASS=269.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,7-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C9H10N4O4S/c1-12-5-6(10-9(12)18-3-4(14)15)13(2)8(17)11-7(5)16/h3H2,1-2H3,(H,14,15)(H,11,16,17) INCHIAUX=YNICQCYEETVXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123692 SCANS=21256 56.49049 2102.0 57.975121 2426.0 62.019989 1986.0 81.529663 2140.0 82.423927 2778.0 108.056396 2789.0 124.051567 3835.0 136.05159 20594.0 137.023285 3691.0 152.046234 3836.0 164.033951 24965.0 172.885727 21170.0 179.057373 139623.0 180.028915 10756.0 195.052109 71133.0 196.004913 3749.0 200.88089 14846.0 211.030014 35748.0 220.707611 2512.0 223.046951 12674.0 225.044617 36333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123693 PEPMASS=539.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3,7-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C9H10N4O4S/c1-12-5-6(10-9(12)18-3-4(14)15)13(2)8(17)11-7(5)16/h3H2,1-2H3,(H,14,15)(H,11,16,17) INCHIAUX=YNICQCYEETVXOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123693 SCANS=21257 71.842201 2417.0 90.42453 2726.0 91.467232 2845.0 95.130501 2758.0 104.313988 3173.0 108.056808 3969.0 118.681801 2662.0 136.05162 16989.0 136.238098 2942.0 152.046524 11519.0 164.033829 21601.0 172.994904 2925.0 179.057327 169681.0 180.028946 6421.0 195.05217 189943.0 196.006058 3468.0 203.816727 2844.0 207.594757 2644.0 209.055603 6866.0 209.074921 4980.0 211.029404 35952.0 211.617249 2915.0 218.698227 2490.0 223.048019 13315.0 225.044952 82777.0 269.03421 19270.0 519.988037 2652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123694 PEPMASS=409.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hexyl 2-[(4-hydroxy-2-oxo-3-hydroquinolyl)carbonylamino]benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCOC(=O)c1ccccc1N=C(O)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C23H24N2O5/c1-2-3-4-9-14-30-23(29)16-11-6-8-13-18(16)25-22(28)19-20(26)15-10-5-7-12-17(15)24-21(19)27/h5-8,10-13H,2-4,9,14H2,1H3,(H,25,28)(H2,24,26,27) INCHIAUX=GMDFEFKSTBCEHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123694 SCANS=21258 51.232128 2629.0 51.529819 2560.0 65.039017 14424.0 68.997391 4828.0 76.330612 2406.0 92.04969 123261.0 92.056267 4473.0 97.265762 2642.0 104.274567 3959.0 120.044472 848937.0 136.190231 3021.0 138.055252 3505.0 146.023727 70935.0 188.034332 46016.0 205.075806 18142.0 206.044693 370577.0 222.148804 38774.0 233.071136 94651.0 245.07222 4042.0 261.065857 50289.0 289.059326 33474.0 307.071106 995123.0 408.844666 3223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123695 PEPMASS=407.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hexyl 2-[(4-hydroxy-2-oxo-3-hydroquinolyl)carbonylamino]benzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCOC(=O)c1ccccc1N=C(O)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C23H24N2O5/c1-2-3-4-9-14-30-23(29)16-11-6-8-13-18(16)25-22(28)19-20(26)15-10-5-7-12-17(15)24-21(19)27/h5-8,10-13H,2-4,9,14H2,1H3,(H,25,28)(H2,24,26,27) INCHIAUX=GMDFEFKSTBCEHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123695 SCANS=21259 65.998207 1644938.0 73.671913 7160.0 92.050537 310612.0 92.374763 8008.0 102.034973 288787.0 107.037743 9419.0 113.235474 8649.0 114.03511 29168.0 118.03006 63158.0 136.040405 266573.0 142.029861 22210596.0 142.474884 10396.0 146.024628 17069.0 158.02478 211584.0 160.040634 251249.0 176.034164 30083.0 185.015671 13661.0 185.03566 647315.0 186.01976 16301390.0 204.03038 241153.0 211.189545 8225.0 261.067291 15611.0 305.056824 445964.0 407.16153 11091764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123696 PEPMASS=431.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hexyl 2-[(4-hydroxy-2-oxo-3-hydroquinolyl)carbonylamino]benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCOC(=O)c1ccccc1N=C(O)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C23H24N2O5/c1-2-3-4-9-14-30-23(29)16-11-6-8-13-18(16)25-22(28)19-20(26)15-10-5-7-12-17(15)24-21(19)27/h5-8,10-13H,2-4,9,14H2,1H3,(H,25,28)(H2,24,26,27) INCHIAUX=GMDFEFKSTBCEHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123696 SCANS=21260 63.51202 3053.0 82.35511 2816.0 90.976761 15670.0 92.371361 3190.0 100.934441 3072.0 121.102112 3535.0 149.627869 3123.0 184.036713 4706.0 194.100403 2963.0 210.015793 20838.0 226.951706 13019.0 228.026794 219228.0 233.182678 3057.0 244.130798 5019176.0 262.141724 40365.0 269.050079 3578.0 270.992523 3386.0 285.157257 267995.0 369.790161 3643.0 413.144501 6925.0 431.157623 674263.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123697 PEPMASS=460.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C(F)(F)F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-5-7-15(8-6-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-14-4-2-3-13(9-14)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=GKWNPGRKPARHRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123697 SCANS=21261 105.070107 7725.0 118.065063 6032.0 120.080261 3950.0 130.065094 52505.0 131.073135 5260.0 135.026352 5250.0 136.185867 4159.0 145.076065 17890.0 148.075668 13894.0 150.037384 17297.0 157.075485 24118.0 158.059814 23350.0 158.084137 5451.0 159.068024 22274.0 162.037048 288583.0 164.052963 34710.0 168.056473 3657.0 169.076141 20907.0 172.086777 82719.0 174.037323 14040.0 174.053192 12642.0 175.032333 36286.0 183.054764 4610.0 183.079102 3701.0 184.086319 24816.0 185.071106 8051.0 185.09462 15823.0 189.030396 6547.0 189.047821 269836.0 190.031906 296377.0 193.043045 138210.0 193.057922 4091.0 198.065994 23203.0 199.033859 3902.0 202.042999 74410.0 209.08136 3847.0 211.074005 16583.0 212.081696 950073.0 213.089798 83254.0 216.058823 177360.0 217.04335 24923.0 227.027466 6788.0 228.058762 7288.0 230.03804 456648.0 237.076996 20326.0 238.084625 90241.0 239.039658 4854.0 239.093109 7135.0 244.053619 2580428.0 246.069244 6150.0 253.053909 27546.0 256.039124 6103.0 257.048676 195332.0 262.063782 78685.0 271.064423 1391448.0 272.049622 4053.0 299.059326 3439045.0 440.097504 4334.0 460.104675 83434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123698 PEPMASS=458.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C(F)(F)F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-5-7-15(8-6-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-14-4-2-3-13(9-14)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=GKWNPGRKPARHRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123698 SCANS=21262 50.466221 3330.0 57.216728 2688.0 57.975182 235057.0 65.014076 194415.0 65.99411 4414.0 65.9981 110336.0 68.013779 14671.0 71.079674 2936.0 73.949509 3594.0 92.025238 96824.0 92.373672 3841.0 93.009171 11305.0 95.978561 18564.0 96.986328 19359.0 99.986298 5258.0 109.843193 3236.0 111.329437 2922.0 112.736382 2722.0 123.997627 4117.0 124.981163 5421.0 129.164215 3064.0 131.061417 26618.0 134.023438 3540.0 135.031754 5550.0 138.985489 4516.0 147.030945 3645.0 155.061584 1043859.0 156.057053 28502.0 160.038025 19393.0 165.994888 5479.0 177.000015 5322.0 179.018661 5355.0 182.072403 39349.0 185.034073 26557.0 186.067551 7152.0 187.033447 129681.0 187.052429 4932.0 191.992264 22089.0 197.059525 87453.0 198.066895 27381.0 199.025009 393179.0 204.009979 113710.0 208.79483 7729.0 211.998962 45429.0 213.078644 7370.0 214.044388 30647.0 223.062912 13992.0 225.078201 522192.0 228.023666 36499.0 228.059891 11973.0 230.039566 17170.0 232.004959 554158.0 236.069946 24695.0 237.078918 12749.0 240.090698 3242.0 241.073715 30917.0 255.034607 309682.0 256.018036 4734.0 256.04245 392664.0 257.050232 601414.0 266.042206 35617.0 269.050446 48930.0 271.06601 115561.0 297.045044 79076.0 341.101898 16138.0 384.10788 250135.0 415.085663 5497.0 458.090485 794125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123699 PEPMASS=482.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C(F)(F)F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-5-7-15(8-6-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-14-4-2-3-13(9-14)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=GKWNPGRKPARHRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123699 SCANS=21263 50.972031 2559.0 63.69265 2412.0 80.139198 2827.0 82.384941 2911.0 92.361183 3185.0 97.043312 2954.0 136.190582 2774.0 173.196396 2747.0 279.030792 30378.0 482.086334 1683847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123700 PEPMASS=917.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[3-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(C(F)(F)F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-5-7-15(8-6-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-14-4-2-3-13(9-14)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=GKWNPGRKPARHRV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123700 SCANS=21264 65.014107 5590.0 65.99823 5090.0 66.33831 3390.0 74.826118 3840.0 81.032387 3739.0 97.169327 3530.0 99.83223 3945.0 104.292641 4038.0 118.661118 3350.0 136.221619 3536.0 155.061417 49926.0 167.123947 3786.0 178.948257 4132.0 190.66774 3982.0 199.02533 15258.0 204.011139 5250.0 207.625 15401.0 225.078415 21609.0 232.005402 19896.0 255.034836 16890.0 256.043121 15048.0 257.050934 24232.0 384.105957 6827.0 458.090759 132513.0 561.665222 3816.0 603.735962 3969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123701 PEPMASS=389.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2-bromo-3,4,5-trimethoxyphenyl)-5-nitropiperidin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2N=C(O)CCC2[N+](=O)[O-])c(Br)c(OC)c1OC INCHI=InChI=1S/C14H17BrN2O6/c1-21-9-6-7(11(15)14(23-3)13(9)22-2)12-8(17(19)20)4-5-10(18)16-12/h6,8,12H,4-5H2,1-3H3,(H,16,18) INCHIAUX=XUYCOOVBDZXMHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123701 SCANS=21265 53.039101 3492.0 55.018291 13072.0 57.4729 3068.0 60.2239 2646.0 65.039047 4400.0 68.049721 25435.0 69.057503 4831.0 72.044662 15581.0 75.044029 4930.0 78.087723 3305.0 79.054604 5147.0 80.049583 6660.0 84.044601 3663.0 91.053993 24231.0 92.238693 2960.0 93.033417 3608.0 96.044662 5784.0 97.052162 115281.0 102.046204 5816.0 103.041237 3235.0 103.054207 24049.0 104.049362 5107.0 104.286133 3614.0 105.033051 4987.0 105.069809 6227.0 106.06591 5142.0 107.049019 5827.0 108.043869 3639.0 113.046516 4670.0 115.054153 15242.0 116.061783 5598.0 117.057053 13086.0 117.069656 19511.0 118.041222 12257.0 118.064911 21339.0 119.048889 5639.0 119.072578 7001.0 120.044189 62377.0 120.080643 4165.0 121.064537 6762.0 122.059883 6647.0 128.048904 3875.0 130.03125 4483.0 130.040833 37639.0 130.06456 12276.0 131.048889 38649.0 132.044464 15630.0 132.056824 23758.0 133.051834 31489.0 133.063553 6959.0 134.059296 22672.0 135.043411 4538.0 136.075394 3536.0 137.04744 4353.0 137.058884 7441.0 138.054657 14050.0 142.028473 5141.0 143.045166 34130.0 144.045532 5049.0 144.056274 25576.0 145.051971 15262.0 145.064163 86016.0 146.059769 35172.0 146.071442 6655.0 147.043777 52481.0 147.067352 19074.0 147.07959 6265.0 148.03891 30274.0 148.051819 15027.0 148.075363 5166.0 149.046997 5453.0 150.054993 26257.0 150.066559 4101.0 151.075272 3481.0 153.054337 31822.0 157.052048 4691.0 157.065186 3582.0 158.059341 11820.0 158.072495 15949.0 159.03035 3501.0 159.044205 6424.0 159.066849 6376.0 159.080246 18940.0 160.038666 35426.0 160.051819 73399.0 160.075699 19033.0 161.047363 7640.0 161.059494 32135.0 162.055176 27170.0 162.066986 28428.0 163.03923 4492.0 163.06189 16829.0 163.075287 29825.0 164.04718 4365.0 164.070663 4916.0 165.054001 10263.0 166.048584 7148.0 166.063019 7230.0 168.077652 54810.0 172.051849 21508.0 173.045807 12402.0 173.05954 72917.0 174.052795 45855.0 174.070679 25245.0 175.038605 45954.0 175.061935 51573.0 175.075623 50205.0 176.033142 29466.0 176.070679 18665.0 177.040543 4932.0 177.055817 3595.0 178.049591 18714.0 178.085861 7554.0 180.064362 7253.0 181.085571 65037.0 186.052063 4639.0 186.068008 14263.0 188.032547 30803.0 188.083221 382669.0 189.055191 56141.0 189.091446 76787.0 190.062057 511067.0 190.085373 112085.0 191.033356 6567.0 191.070953 286574.0 191.091293 11542.0 192.064011 7596.0 195.088562 18782.0 199.969574 4194.0 201.040939 31958.0 202.049072 12896.0 203.054214 26260.0 203.091522 4298.0 204.02861 3739.0 204.078934 105213.0 204.100754 10092.0 205.085632 1197129.0 206.045731 24840.0 206.0952 152110.0 208.960022 6118.0 216.064148 4884.0 216.949387 13221.0 217.048645 3952.0 218.044815 12035.0 218.080612 67202.0 219.052399 16849.0 219.101532 103636.0 220.059296 6588.0 220.096481 15300.0 221.082291 9552.0 222.075455 3766.0 222.112213 22286.0 222.975204 25856.0 224.955475 4004.0 225.962265 6339.0 228.983749 3469.0 231.971985 44898.0 232.072906 4544.0 232.095001 24573.0 233.068253 22375.0 234.049011 4882.0 234.075409 141749.0 236.977753 4331.0 243.957458 3761.0 246.995514 18334.0 247.095673 21002.0 248.091217 52068.0 249.099838 23458.0 250.071243 5522.0 250.970123 16809.0 251.979935 3548.0 252.984619 18758.0 253.956238 52736.0 253.980453 4384.0 256.981171 4910.0 258.995728 51301.0 262.107422 4913.0 263.1138 42834.0 263.964478 68598.0 264.122223 251853.0 265.105865 56353.0 266.951752 13448.0 267.001038 54230.0 267.968933 4843.0 268.980072 124649.0 273.669189 4208.0 274.006561 169651.0 274.991119 18920.0 280.967529 6057.0 281.975861 7049.0 282.996735 9974.0 292.080292 36124.0 293.08847 5977.0 295.992096 4363.0 298.017334 13594.0 299.9841 5819.0 300.020844 3987.0 310.115143 18271.0 313.996796 3618.0 342.034393 30087.0 343.040527 320509.0 355.827972 3377.0 372.005707 37998.0 389.03302 448023.0 389.248169 26134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123702 PEPMASS=342.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C16H11N3O6/c17-6-10-13(9-3-1-2-4-11(9)19(22)23)15-14(25-16(10)18)12(21)5-8(7-20)24-15/h1-5,13,20H,7,18H2 INCHIAUX=YYZJHCHFUGRDDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123702 SCANS=21266 50.015541 4857.0 51.023529 9463.0 52.03125 3389.0 53.00259 13585.0 53.03899 4075.0 55.018299 41009.0 57.033932 32811.0 64.030937 5328.0 65.038857 5290.0 67.018181 245676.0 68.013344 15701.0 68.02597 5324.0 68.997398 15884.0 69.033836 5910.0 69.992523 12415.0 71.013046 5451.0 73.028664 5869.0 73.880577 2592.0 78.03392 20171.0 79.041687 12870.0 81.033577 4013.0 82.385017 2941.0 83.012901 40726.0 84.959862 2947.0 85.028526 62966.0 86.023727 4168.0 89.038887 2920.0 89.972282 3034.0 90.033813 19690.0 91.042 6380.0 92.025726 18347.0 92.049431 25591.0 95.012787 17154.0 95.036537 3753.0 96.044243 12050.0 97.028374 25825.0 101.023216 49896.0 102.033783 4337.0 103.041893 3676.0 104.048981 21310.0 105.03331 12543.0 111.007011 9892.0 111.030853 3024.0 113.023247 25831.0 114.033623 39559.0 115.041397 4352.0 115.053902 15648.0 116.049507 25900.0 117.044228 5111.0 118.052147 6508.0 119.060493 6686.0 120.034187 3694.0 120.044144 88405.0 124.039383 3910.0 127.041092 21416.0 128.049332 19373.0 128.061493 4202.0 129.044556 70114.0 129.05542 5390.0 130.028824 163721.0 130.039673 21599.0 130.051422 5005.0 130.064529 5704.0 131.060074 33311.0 132.044144 85162.0 134.023697 4652.0 135.055298 6175.0 137.04689 5806.0 140.049149 26404.0 141.018326 63219.0 141.044617 142775.0 142.052567 62385.0 142.064667 11842.0 143.034378 20182.0 143.060181 26866.0 144.043961 17112.0 144.055557 35045.0 145.03949 56924.0 145.051849 5556.0 145.062576 8520.0 146.023132 29382.0 146.059769 18192.0 147.055237 6282.0 152.036423 39197.0 152.048676 4029.0 153.044556 74476.0 153.057159 11015.0 154.028091 4163.0 154.040298 4446.0 154.052307 6509.0 154.064972 16326.0 155.060059 123288.0 156.043228 4968.0 156.055771 24761.0 156.067993 5247.0 157.039474 224665.0 158.046371 38771.0 159.028839 101063.0 159.054901 98622.0 160.026215 3399.0 160.039322 21510.0 162.054184 25003.0 163.049911 20478.0 165.044083 5540.0 166.039536 26430.0 166.052658 16726.0 166.065735 5248.0 167.047333 33327.0 167.058884 4774.0 167.072937 24378.0 168.031387 19961.0 168.055206 44420.0 168.068726 16058.0 169.039383 120241.0 169.063019 23729.0 169.07637 13473.0 170.046661 11937.0 170.058762 20718.0 170.073135 5508.0 171.029266 3485.0 171.055389 42736.0 172.051025 32761.0 175.050201 11845.0 176.034805 7070.0 178.051773 10364.0 179.060303 63640.0 180.028381 4678.0 180.05394 20441.0 180.069489 10955.0 181.037857 24389.0 182.046371 38872.0 183.054993 203447.0 184.050125 6337.0 185.033875 67743.0 186.067703 24136.0 187.049728 14454.0 193.037964 3864.0 193.078018 27004.0 194.048096 5757.0 194.084747 54261.0 195.055038 40143.0 196.049881 45395.0 197.034317 41630.0 197.056839 14330.0 197.074097 5020.0 198.065384 5524.0 199.049271 21672.0 200.044159 38345.0 201.050934 8404.0 206.059479 14999.0 207.055344 4320.0 208.062851 19448.0 209.057205 3633.0 210.042099 61319.0 210.065918 16346.0 211.050095 35667.0 212.04483 57542.0 214.062271 32024.0 215.044922 21275.0 216.04129 11367.0 218.055405 13991.0 221.073135 25110.0 222.065231 16344.0 222.080505 5264.0 223.049835 19452.0 224.042603 10818.0 224.059784 6051.0 225.029434 12264.0 225.050354 10413.0 225.066284 4574.0 226.036758 14305.0 226.06041 20911.0 227.044724 19209.0 234.054352 12933.0 235.049835 72042.0 236.057266 91066.0 237.06398 13369.0 238.059113 14928.0 239.045181 16037.0 242.055161 14246.0 249.062317 14897.0 250.074631 31867.0 251.044739 4940.0 253.060104 76601.0 254.030594 5230.0 255.039856 4447.0 263.045349 4863.0 264.052368 196197.0 265.059692 4405.0 266.056183 5358.0 267.065582 4256.0 272.052948 5373.0 277.054901 15054.0 279.038818 4406.0 280.044495 5183.0 280.075012 4825.0 281.054047 79321.0 281.084625 4449.0 282.064178 22459.0 299.066956 49221.0 308.06842 7086.0 315.061523 5695.0 324.06073 1121414.0 325.065887 5518.0 342.071411 84404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123703 PEPMASS=340.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C16H11N3O6/c17-6-10-13(9-3-1-2-4-11(9)19(22)23)15-14(25-16(10)18)12(21)5-8(7-20)24-15/h1-5,13,20H,7,18H2 INCHIAUX=YYZJHCHFUGRDDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123703 SCANS=21267 56.23917 2172.0 65.01413 1060765.0 65.998131 5656.0 71.013977 2830.0 82.40139 2517.0 92.377892 2916.0 99.008926 3886.0 106.885017 2665.0 127.115288 2394.0 136.474625 2414.0 138.883698 2203.0 169.041107 4840.0 194.036636 4613.0 210.038589 5501.0 213.452484 2714.0 222.84874 2428.0 225.055328 2595.0 313.046967 12287.0 322.05011 2687.0 337.088531 2308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123704 PEPMASS=364.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carb onitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C16H11N3O6/c17-6-10-13(9-3-1-2-4-11(9)19(22)23)15-14(25-16(10)18)12(21)5-8(7-20)24-15/h1-5,13,20H,7,18H2 INCHIAUX=YYZJHCHFUGRDDU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123704 SCANS=21268 67.568336 2181.0 92.364532 2445.0 94.477043 2064.0 98.345833 2257.0 104.269386 2759.0 157.942657 2220.0 158.964981 3298.0 254.046005 2921.0 266.04129 4157.0 270.778015 2384.0 294.036835 19381.0 337.040985 21636.0 364.052979 164172.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123705 PEPMASS=461.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(20S)-Panaxadiol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1 INCHI=InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 INCHIAUX=PVLHOJXLNBFHDX-XNWPAUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123705 SCANS=21269 53.002529 4507.0 53.039051 6089.0 55.05463 44280.0 57.034069 4476.0 57.070381 65269.0 59.049541 25396.0 65.038887 16470.0 67.054604 371064.0 69.033684 5654.0 69.070198 388510.0 71.049454 51515.0 71.085861 29614.0 77.038849 3956.0 78.939438 3299.0 79.054459 162753.0 81.070099 1055125.0 83.049103 4168.0 83.085663 110562.0 85.064499 6172.0 91.054321 116907.0 92.390747 4007.0 93.069923 377868.0 95.048973 7686.0 95.085533 800184.0 97.064781 17541.0 97.101021 43206.0 99.080383 347610.0 105.069801 398186.0 107.085411 584943.0 109.101128 1709331.0 111.079987 14432.0 111.116547 34850.0 117.069763 22263.0 119.085426 566790.0 121.101044 457409.0 123.079857 7689.0 123.116623 447232.0 127.111618 1123702.0 130.892685 3834.0 131.085403 70835.0 133.101059 440505.0 135.116653 378450.0 136.228622 4240.0 137.096329 8246.0 137.132034 59623.0 139.111511 26070.0 143.085403 15293.0 144.092224 3659.0 145.100967 114275.0 147.116623 380930.0 149.132339 145131.0 151.111771 6501.0 151.147659 6714.0 153.127792 6317.0 157.101105 22016.0 159.11676 131173.0 161.132278 345671.0 163.147568 101693.0 165.127319 6116.0 169.101532 4637.0 171.11673 28302.0 173.132217 107897.0 175.147949 140639.0 177.163742 40380.0 179.142609 28107.0 183.116806 3979.0 185.132217 34258.0 187.147781 92623.0 189.144272 7659.0 189.163544 215122.0 191.179153 89008.0 199.148209 19180.0 201.163696 57668.0 201.221024 4148.0 203.179306 151774.0 205.158508 5064.0 205.194641 18571.0 207.173981 226303.0 211.148453 6485.0 213.163406 25392.0 215.179443 55162.0 217.194763 327172.0 219.209717 5476.0 221.189316 15530.0 227.178864 21590.0 229.194473 35346.0 231.210709 21528.0 233.53244 4012.0 235.205414 51270.0 241.193497 17997.0 243.209808 20920.0 245.225739 19803.0 247.205902 6663.0 253.192886 4343.0 255.209961 16364.0 257.226837 29240.0 259.240692 8279.0 261.220215 19537.0 269.225128 8679.0 271.24057 55907.0 273.223633 7846.0 273.257538 23840.0 275.235382 5693.0 281.226746 8518.0 283.240753 22980.0 285.257538 42392.0 295.239349 8331.0 297.257599 25765.0 299.271881 6358.0 301.251587 21847.0 303.266479 4168.0 311.273224 9108.0 315.266296 22631.0 329.283051 16631.0 343.299927 5530.0 351.303528 51221.0 367.33725 33080.0 369.313934 95585.0 383.326324 4488.0 385.344055 4117.0 407.366241 282050.0 425.37677 1086940.0 443.38736 1026160.0 461.285095 6558.0 461.39859 165176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123706 PEPMASS=443.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(20S)-Panaxadiol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1 INCHI=InChI=1S/C30H52O3/c1-25(2)13-9-14-30(8,33-25)19-10-16-29(7)24(19)20(31)18-22-27(5)15-12-23(32)26(3,4)21(27)11-17-28(22,29)6/h19-24,31-32H,9-18H2,1-8H3/t19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1 INCHIAUX=PVLHOJXLNBFHDX-XNWPAUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123706 SCANS=21270 53.955811 2428.0 55.054741 25461.0 57.07032 13149.0 59.049511 16884.0 59.908249 2567.0 62.7855 2363.0 67.054604 70978.0 69.066353 3039.0 69.070236 77410.0 71.049347 4893.0 77.829338 3157.0 79.054573 25567.0 81.07016 131001.0 83.085831 27046.0 91.054176 24928.0 93.07003 73148.0 94.687263 2653.0 95.085571 132601.0 97.10099 6650.0 99.080566 27794.0 105.069878 65966.0 107.085449 120112.0 109.101181 183716.0 111.08049 2587.0 111.116821 3231.0 113.095177 3530.0 117.069832 5176.0 119.085472 137517.0 119.09491 5787.0 121.101257 80859.0 123.116699 60321.0 127.111847 19403.0 131.085938 12083.0 133.101181 128268.0 135.116684 86259.0 137.132675 11599.0 139.112396 2841.0 145.101105 16532.0 147.116653 61333.0 149.119995 2422.0 149.132278 27316.0 157.101181 2707.0 159.116852 26639.0 161.132355 45024.0 163.148254 18672.0 173.132111 24986.0 175.148285 29218.0 177.163635 6081.0 179.142639 3581.0 187.148087 18062.0 189.163895 44862.0 191.179306 23044.0 198.712372 2795.0 201.164108 12954.0 203.158035 3463.0 203.178482 19391.0 207.174118 30305.0 213.163956 4577.0 215.179581 6827.0 217.195663 25926.0 231.213043 3698.0 236.457138 2823.0 261.150818 3395.0 261.222595 3524.0 271.241821 6173.0 274.312134 2746.0 285.25589 4549.0 288.246918 3150.0 314.946167 3013.0 318.576996 2741.0 367.337097 4315.0 369.314056 3048.0 407.364746 35542.0 412.136536 3089.0 425.37738 79809.0 443.387817 497728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123707 PEPMASS=638.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-(N-naphthylcarbamoyl)-12-oxopentacyclo[12.8.0. 0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc6ccccc56)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C42H55NO4/c1-26(44)47-34-17-18-40(6)33(37(34,2)3)16-19-42(8)35(40)32(45)24-29-30-25-39(5,21-20-38(30,4)22-23-41(29,42)7)36(46)43-31-15-11-13-27-12-9-10-14-28(27)31/h9-15,24,30,33-35H,16-23,25H2,1-8H3,(H,43,46) INCHIAUX=HJTFEFVAIMJPHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123707 SCANS=21271 53.039009 8079.0 55.01828 7502.0 55.054699 97733.0 57.03384 5086.0 57.070278 42718.0 58.090099 4776.0 65.038986 23192.0 67.054642 258736.0 69.033829 42728.0 69.070267 215126.0 71.049553 5229.0 71.085808 8818.0 73.952393 5137.0 77.038589 7783.0 79.054527 198950.0 81.033379 5719.0 81.07016 843389.0 83.049393 186192.0 83.080612 7610.0 83.0858 136828.0 85.064972 7531.0 91.054352 226396.0 92.375359 5532.0 93.07 499734.0 93.963501 4211.0 95.049187 85161.0 95.085632 1067677.0 97.064873 82745.0 97.101173 74419.0 99.080673 6996.0 103.053963 31594.0 104.287003 4803.0 105.069908 638353.0 107.049263 22404.0 107.08551 778331.0 109.064796 90524.0 109.101189 437199.0 109.108253 8305.0 111.080353 37802.0 111.116867 10226.0 115.054657 19771.0 117.069748 65482.0 119.085533 1075311.0 121.064697 69578.0 121.101173 719052.0 121.108994 10603.0 123.080467 66682.0 123.10643 8945.0 123.116676 238761.0 124.931374 4691.0 125.096451 21124.0 128.062012 8210.0 129.069672 27774.0 130.078568 5551.0 131.085449 201702.0 133.064697 24774.0 133.101151 749283.0 134.107635 4822.0 135.080338 167341.0 135.116699 440287.0 136.211594 5195.0 137.095947 33970.0 137.132385 83695.0 139.111801 30408.0 142.065079 56451.0 142.07753 19939.0 143.07283 36147.0 143.085571 83152.0 144.080734 583160.0 145.065262 22223.0 145.100983 221515.0 145.978302 4609.0 146.108719 28088.0 147.080643 80140.0 147.116714 482914.0 149.096024 270174.0 149.132355 98126.0 151.111771 19374.0 155.060944 8016.0 155.085449 26502.0 156.093246 10222.0 157.10112 186662.0 158.108917 18467.0 159.080109 37041.0 159.116699 230751.0 160.124405 28896.0 161.096191 182347.0 161.13237 228097.0 163.111893 58628.0 163.147736 38057.0 165.12648 6882.0 168.094193 5153.0 169.101135 34294.0 170.059784 72896.0 170.10968 6008.0 171.116714 134298.0 172.125244 10736.0 173.095993 58052.0 173.132355 323565.0 174.103714 5330.0 174.138809 25033.0 175.111786 127145.0 175.148041 548457.0 177.126877 9267.0 177.163391 69167.0 181.100616 5749.0 182.109299 6252.0 183.116531 43974.0 184.124405 23397.0 185.096283 6289.0 185.131866 53033.0 187.11145 41412.0 187.148163 117350.0 189.129974 92259.0 189.163589 849060.0 190.167068 6064.0 191.142532 18433.0 191.179138 71760.0 195.116638 18384.0 197.132187 68768.0 198.14122 7247.0 199.112961 7703.0 199.14798 146594.0 201.127563 51593.0 201.163116 68617.0 203.142593 23434.0 203.17926 9245.0 207.174683 6835.0 209.131668 19704.0 210.139984 6782.0 211.147934 55661.0 212.105515 6672.0 213.127289 5217.0 213.162979 49468.0 215.143631 66776.0 215.179443 30014.0 217.158539 316407.0 219.174652 10896.0 223.147583 9671.0 225.163712 25151.0 227.142807 9419.0 227.179428 40055.0 229.157928 31600.0 229.194916 17389.0 231.174454 19516.0 235.169662 8653.0 237.163467 8537.0 238.170044 6397.0 239.178894 24009.0 241.159348 8200.0 241.194382 10512.0 243.211365 19750.0 245.189285 15923.0 251.178177 8726.0 253.193893 47914.0 255.173996 6154.0 255.211227 7977.0 257.188995 19735.0 259.20575 5945.0 265.195587 8178.0 266.151276 6196.0 267.2099 18004.0 271.204163 62515.0 277.178772 51348.0 278.294678 5105.0 283.203644 5515.0 285.221588 10459.0 332.200623 6388.0 347.208374 5304.0 360.231537 159593.0 361.240021 6330.0 362.249115 22151.0 378.243683 9862.0 388.22522 10773.0 389.319489 48232.0 407.330933 119520.0 442.276398 5449.0 467.35141 388342.0 537.194824 5215.0 560.387207 24900.0 578.399719 49941.0 623.387207 5495.0 638.419678 4541353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123708 PEPMASS=660.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-(N-naphthylcarbamoyl)-12-oxopentacyclo[12.8.0. 0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc6ccccc56)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C42H55NO4/c1-26(44)47-34-17-18-40(6)33(37(34,2)3)16-19-42(8)35(40)32(45)24-29-30-25-39(5,21-20-38(30,4)22-23-41(29,42)7)36(46)43-31-15-11-13-27-12-9-10-14-28(27)31/h9-15,24,30,33-35H,16-23,25H2,1-8H3,(H,43,46) INCHIAUX=HJTFEFVAIMJPHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123708 SCANS=21272 55.054909 4361.0 67.054581 15882.0 67.184837 3473.0 69.070168 21720.0 73.49958 3256.0 77.240562 3504.0 79.054367 7728.0 81.070137 46234.0 82.392754 4036.0 83.010727 4565.0 83.085716 5986.0 85.410133 3110.0 91.054253 6575.0 92.371529 4227.0 93.069992 32602.0 95.085587 78224.0 99.596733 3091.0 104.279503 5152.0 105.069733 21587.0 107.048599 3386.0 107.08535 59632.0 107.741158 3448.0 109.064621 3483.0 109.101257 22376.0 118.647942 3542.0 119.049278 4106.0 119.085251 56482.0 121.065277 6014.0 121.101059 48020.0 123.080498 4569.0 123.117058 24469.0 131.08551 5279.0 132.007935 3354.0 133.064651 4093.0 133.101425 29343.0 135.079697 6268.0 135.116852 26771.0 136.204178 4654.0 144.0811 15791.0 145.101273 7352.0 147.07988 4723.0 147.116669 21212.0 149.095932 4668.0 149.132187 14158.0 157.101028 7587.0 159.116928 8399.0 161.096573 3329.0 161.132568 7823.0 163.147385 4175.0 173.132446 14163.0 175.148209 21075.0 184.889618 4546.0 187.147964 4911.0 189.127121 5030.0 189.162811 23467.0 199.148636 8307.0 201.1633 4504.0 209.338776 3288.0 211.615036 3760.0 217.157898 6851.0 221.709671 3328.0 227.180878 5027.0 300.665833 3403.0 310.978119 3854.0 323.115387 3754.0 345.340027 3587.0 600.379089 66209.0 618.390564 6796.0 641.408264 5004.0 660.401794 2408370.0 678.412292 612964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123709 PEPMASS=636.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-(N-naphthylcarbamoyl)-12-oxopentacyclo[12.8.0. 0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5cccc6ccccc56)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C42H55NO4/c1-26(44)47-34-17-18-40(6)33(37(34,2)3)16-19-42(8)35(40)32(45)24-29-30-25-39(5,21-20-38(30,4)22-23-41(29,42)7)36(46)43-31-15-11-13-27-12-9-10-14-28(27)31/h9-15,24,30,33-35H,16-23,25H2,1-8H3,(H,43,46) INCHIAUX=HJTFEFVAIMJPHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123709 SCANS=21273 99.925781 5134.0 104.296066 5338.0 132.037704 4030.0 142.066177 4128825.0 157.985489 4409.0 224.108627 8743.0 238.836594 7793.0 266.988281 4359.0 350.203247 5380.0 358.803131 3734.0 391.301727 48710.0 405.31662 27426.0 407.325043 5214.0 451.32196 72267.0 465.33963 47397.0 546.338867 24946.0 576.385437 644636.0 606.358521 36704.0 620.375427 16241.0 636.406799 4776867.0 1010.575012 4946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123710 PEPMASS=460.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H19ClFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-13-7-8-17(23)16(22)10-13/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KRNJJRTUVZKALA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123710 SCANS=21274 73.959534 3073.0 92.382278 2520.0 104.289047 2380.0 104.296638 3319.0 115.055367 4704.0 116.050392 12155.0 128.050735 65860.0 128.061356 3398.0 130.066284 59393.0 144.002335 29333.0 144.045502 53419.0 156.04538 5067.0 156.068619 5389.0 157.077408 4954.0 158.04837 33438.0 158.061279 49054.0 172.040604 11720.0 174.056808 3528.0 176.071991 18572.0 184.041153 22904.0 197.108688 11002.0 199.124863 26752.0 202.050873 11574.0 213.103409 36862.0 225.100632 2738.0 229.098602 39919.0 243.11557 3183.0 267.288635 3220.0 269.09256 6013.0 269.945007 2702.0 271.3526 2616.0 329.051636 11173.0 414.102875 310969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123711 PEPMASS=414.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H19ClFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-13-7-8-17(23)16(22)10-13/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KRNJJRTUVZKALA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123711 SCANS=21275 59.013302 24361.0 66.76207 2907.0 80.050331 4753.0 82.403122 3711.0 86.060806 16919.0 87.383568 3466.0 92.050346 25930.0 94.872353 3381.0 100.076553 25470.0 104.29039 3818.0 115.05526 58018.0 116.050522 232115.0 118.030029 3922.0 128.050537 948336.0 130.066147 892983.0 131.037674 6447.0 132.045517 19834.0 136.213974 5620.0 141.108856 3768.0 142.029617 15000.0 142.065918 49785.0 143.061127 23568.0 144.002213 281141.0 144.04541 945144.0 144.080643 35340.0 146.060745 30588.0 147.04541 14049.0 152.307617 3850.0 156.045639 112926.0 156.068954 62409.0 156.082672 5574.0 157.053741 30637.0 157.076721 79417.0 157.975067 5311.0 158.048325 304871.0 158.061401 639352.0 160.025009 5436.0 160.040192 151116.0 160.077133 7174.0 167.061569 13602.0 169.07753 17841.0 169.981674 13578.0 172.040268 187684.0 174.05571 75818.0 176.071594 169611.0 182.048843 37141.0 183.056137 13280.0 183.092773 27417.0 184.040359 252762.0 186.013336 5056.0 186.057144 3595.0 195.093094 29527.0 197.108383 103441.0 199.124084 318242.0 200.107529 4587.0 201.103439 153213.0 202.051102 145963.0 202.07106 6854.0 208.235168 7464.0 208.257996 5906.0 213.103348 269456.0 214.088303 8193.0 215.11911 46777.0 225.102875 6798.0 227.082626 3669.0 228.030533 5357.0 229.098236 470733.0 231.114288 15580.0 243.113922 121256.0 245.093048 142020.0 269.093414 237503.0 271.046448 5019.0 275.104065 171091.0 287.103729 6515.0 293.073517 4891.0 329.049957 600250.0 347.055939 4217.0 356.096527 6727.0 373.043701 4162.0 414.102814 2299077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123712 PEPMASS=416.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H19ClFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-13-7-8-17(23)16(22)10-13/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KRNJJRTUVZKALA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123712 SCANS=21276 51.8643 2641.0 53.39492 2529.0 66.26194 2649.0 70.065643 4618.0 72.081017 5383.0 73.723213 2539.0 73.954918 2830.0 86.060463 22528.0 91.825844 2789.0 105.05703 4050.0 119.298668 2923.0 128.038452 5815.0 128.049377 140113.0 130.065125 413463.0 132.081451 2600.0 133.052643 29740.0 144.044312 41434.0 146.060028 198962.0 156.044464 22383.0 157.053116 3348.0 157.075607 20902.0 158.060089 207116.0 161.046753 5708.0 173.070831 38562.0 174.054352 5226.0 180.776321 2728.0 183.055161 5422.0 186.054733 23565.0 187.123108 12020.0 199.048981 5339.0 201.066025 28773.0 215.117233 27039.0 231.11261 369180.0 243.112671 249080.0 243.134369 4296.0 271.10733 983821.0 284.138824 20777.0 416.187286 5435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123713 PEPMASS=438.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H19ClFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-13-7-8-17(23)16(22)10-13/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=KRNJJRTUVZKALA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123713 SCANS=21277 51.803452 2237.0 55.27306 2286.0 82.393997 3349.0 119.773712 2361.0 124.654388 2370.0 130.065353 10676.0 157.964691 2948.0 158.060318 4264.0 231.112427 3288.0 243.112579 4059.0 263.720306 3447.0 271.107178 4808.0 307.103607 3151.0 420.09314 3245.0 438.098358 784215.0 464.488403 2634.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123714 PEPMASS=432.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C21H15Cl2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CURQUTOACWBJAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123714 SCANS=21278 55.112469 3166.0 68.013474 26706.0 68.997421 15973.0 80.948059 2942.0 84.984207 4371.0 85.237671 2971.0 86.023827 62054.0 89.038643 14283.0 90.976677 3664.0 92.013443 3408.0 92.372147 4306.0 114.054688 23878.0 117.03318 7005.0 120.00766 3707.0 121.028397 143266.0 128.049271 12827.0 140.049423 55094.0 144.897491 2876.0 152.049377 17740.0 156.044235 6915.0 157.028183 3631.0 163.038864 43363.0 168.044266 74532.0 170.976883 2906.0 172.955322 145525.0 172.971268 5477.0 184.038818 21918.0 191.033096 13017.0 197.987152 16562.0 207.028503 3846.0 212.034088 140510.0 214.049255 15301.0 223.965561 6393.0 224.994781 5052.0 240.028809 901061.0 255.020248 9969.0 258.039246 89573.0 279.01947 3943.0 281.055725 20229.0 283.015228 557868.0 286.070557 648512.0 307.01416 4781.0 318.991516 36510.0 332.010406 3998.0 350.021851 11875.0 385.997375 205370.0 432.03891 108329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123715 PEPMASS=430.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C21H15Cl2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CURQUTOACWBJAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123715 SCANS=21279 57.215488 2429.0 65.998154 662581.0 81.879921 3209.0 82.405441 3890.0 84.008858 3006.0 104.297852 2979.0 112.040413 473085.0 117.034569 50223.0 129.433319 2924.0 157.978958 3125.0 161.024506 224999.0 173.420227 3026.0 187.017929 2638.0 383.988708 3265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123716 PEPMASS=454.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxyl ate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C21H15Cl2NO5/c1-2-27-20(25)17-15(11-8-7-10(22)9-13(11)23)16-18(29-19(17)24)12-5-3-4-6-14(12)28-21(16)26/h3-9,15H,2,24H2,1H3 INCHIAUX=CURQUTOACWBJAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123716 SCANS=21280 51.5975 2172.0 55.811359 2245.0 59.58139 2230.0 60.53289 2145.0 61.844231 2509.0 66.740402 3560.0 106.783562 2693.0 110.598373 2463.0 158.575623 2294.0 177.558334 2315.0 212.130066 2702.0 285.012726 2499.0 407.979492 158450.0 449.006805 21976.0 454.02121 243443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123717 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-methylphenyl)methyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CN=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-14-3-7-16(8-4-14)11-23-18(28)12-30-22-26-19-20(24-13-25-21(19)29)27(22)17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,28)(H,24,25,29) INCHIAUX=OTBFSZPIOPCOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123717 SCANS=21281 53.03915 17256.0 59.207439 3021.0 79.054497 111019.0 84.584259 3515.0 92.37719 4369.0 95.048988 4575.0 103.054283 77723.0 103.724121 3125.0 105.069893 1769931.0 113.942039 3332.0 117.679512 3283.0 130.065338 18503.0 148.076462 3966.0 156.06839 4253.0 157.075958 7649.0 158.060028 13743.0 159.068069 3749.0 162.03714 112578.0 164.052658 7579.0 169.076111 6783.0 172.086624 33522.0 175.032318 13715.0 184.08667 14245.0 185.09433 6323.0 189.047974 91399.0 190.031845 144130.0 193.042984 53259.0 198.066101 5953.0 199.033798 3880.0 202.042831 29214.0 212.081665 469418.0 213.088898 40553.0 216.036377 5686.0 216.058914 94610.0 217.043457 7602.0 228.058762 3856.0 230.037964 260576.0 237.077286 14155.0 238.084091 37117.0 239.092407 4471.0 244.053604 1567399.0 253.054276 17847.0 257.048676 149970.0 262.064209 54776.0 271.064392 1141841.0 299.059326 2781501.0 316.084595 15860.0 406.655365 3634.0 420.147736 122495.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123718 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(4-methylphenyl)methyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CN=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-14-3-7-16(8-4-14)11-23-18(28)12-30-22-26-19-20(24-13-25-21(19)29)27(22)17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,28)(H,24,25,29) INCHIAUX=OTBFSZPIOPCOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123718 SCANS=21282 53.231522 2287.0 55.16436 2934.0 56.03207 2437.0 57.97517 62972.0 65.014076 85330.0 65.9981 50810.0 68.013763 4013.0 69.95105 2497.0 92.025223 44484.0 92.384583 3060.0 93.009483 5354.0 93.57682 2763.0 104.296692 2875.0 105.908089 2951.0 118.659393 3397.0 146.96048 4254.0 155.061478 493348.0 156.057083 12300.0 182.072418 26895.0 192.048431 3427.0 197.059662 34939.0 198.067383 15385.0 205.450333 2610.0 208.458572 11080.0 214.948914 2938.0 220.654053 3160.0 224.525986 3042.0 225.078232 471707.0 228.023468 18322.0 236.071396 5184.0 239.080307 4800.0 255.034592 162138.0 256.042633 199065.0 257.050629 14495.0 269.050812 14510.0 271.065491 16821.0 297.044037 19825.0 303.259918 3352.0 344.151947 6319.0 375.126373 3232.0 418.134521 192788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123719 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-methylphenyl)methyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(CN=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-14-3-7-16(8-4-14)11-23-18(28)12-30-22-26-19-20(24-13-25-21(19)29)27(22)17-9-5-15(2)6-10-17/h3-10,13H,11-12H2,1-2H3,(H,23,28)(H,24,25,29) INCHIAUX=OTBFSZPIOPCOBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123719 SCANS=21283 75.092644 2741.0 79.32785 2988.0 82.397614 3611.0 104.288147 4421.0 105.069817 3659.0 118.65477 3492.0 119.732399 3304.0 157.422714 3291.0 172.406418 2491.0 192.495712 2743.0 195.712814 2679.0 212.15834 3354.0 249.074661 10845.0 279.030731 132035.0 279.066345 4361.0 280.038391 37261.0 321.039703 20986.0 442.130005 2501620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123720 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Myricitrin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 INCHIAUX=DCYOADKBABEMIQ-OWMUPTOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123720 SCANS=21284 63.023399 6600.0 65.002907 39930.0 67.972641 3339.0 72.068398 3317.0 82.413841 4555.0 83.013634 26190.0 101.588043 3296.0 104.30442 3988.0 107.006706 5000.0 107.013893 76669.0 109.029404 43134.0 111.008682 3706.0 119.013397 3763.0 123.008476 7038.0 124.007027 5848.0 124.016487 109036.0 125.0243 25923.0 134.11795 3342.0 135.008621 26453.0 136.016479 28841.0 137.013031 5105.0 137.024353 144782.0 137.036087 5236.0 148.01619 17259.0 151.003632 299224.0 152.011566 51190.0 155.035553 4699.0 159.044876 6241.0 161.024673 6309.0 163.003586 85617.0 163.038086 3487.0 164.011581 78610.0 165.019028 18183.0 169.014221 33268.0 171.044449 5359.0 173.025177 3927.0 175.039673 8145.0 177.019348 5198.0 178.981186 7839.0 178.998581 223531.0 185.024155 14813.0 186.032562 6702.0 187.039658 17337.0 189.018402 5148.0 190.997955 7247.0 191.032806 3921.0 192.006058 16380.0 193.013672 5890.0 198.032669 5427.0 199.039856 19250.0 201.018707 4858.0 201.054306 3913.0 203.0345 41861.0 204.042374 21177.0 209.826691 11723.0 213.019257 4863.0 214.027069 300214.0 215.035934 36032.0 216.042328 4671.0 217.013412 12703.0 218.021744 3688.0 219.029953 5471.0 220.038788 4246.0 227.034439 49546.0 229.014771 7558.0 231.029434 20375.0 232.037247 26920.0 241.013977 7742.0 242.021988 265790.0 243.029633 157184.0 244.036423 6308.0 245.008316 4148.0 246.016983 14177.0 259.024567 296407.0 260.031494 5772.0 261.040283 15787.0 270.016907 300683.0 271.02478 1886085.0 281.01001 4161.0 287.019623 1117669.0 288.027191 38714.0 299.018616 19976.0 315.014679 21196.0 316.022247 1638847.0 317.030029 317624.0 317.064819 5082.0 359.043091 4186.0 377.63736 3741.0 463.08847 2761139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123721 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Myricitrin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 INCHIAUX=DCYOADKBABEMIQ-OWMUPTOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123721 SCANS=21285 50.832531 2404.0 57.033909 37862.0 66.74646 3617.0 68.997566 5318.0 69.033607 2664.0 71.049553 228598.0 73.028748 3338.0 75.044151 3294.0 79.858788 2606.0 85.028633 216076.0 109.028137 4667.0 111.007843 23000.0 111.044182 3659.0 118.662323 3982.0 129.054413 57195.0 136.221497 3499.0 137.023071 14404.0 144.070786 2598.0 147.065018 9732.0 149.023621 3199.0 153.01825 88616.0 165.018082 30395.0 179.033875 14183.0 183.02858 10043.0 189.053589 4600.0 195.027802 4841.0 203.034332 3043.0 217.049698 26178.0 245.043655 36246.0 255.027924 3448.0 263.054962 3674.0 273.039062 44404.0 290.041382 6132.0 301.034637 6014.0 319.044373 505256.0 329.028107 3741.0 331.047974 2913.0 429.080383 3625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123722 PEPMASS=487.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Myricitrin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 INCHIAUX=DCYOADKBABEMIQ-OWMUPTOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123722 SCANS=21286 52.491489 2413.0 53.976509 2609.0 57.03392 2591.0 66.743294 2941.0 71.049469 29371.0 76.608131 2420.0 77.996231 2593.0 82.401108 3171.0 85.028717 21599.0 92.378464 3513.0 96.659462 2664.0 99.368431 2458.0 102.182777 2947.0 135.998306 2427.0 169.047012 119428.0 179.772858 3006.0 181.395752 2721.0 182.718048 2388.0 184.925507 2394.0 210.487274 4737.0 303.397583 3668.0 340.016113 2948.0 341.026398 682385.0 359.037506 4850.0 382.05304 5421.0 487.084106 460242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123723 PEPMASS=927.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Myricitrin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 INCHIAUX=DCYOADKBABEMIQ-OWMUPTOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123723 SCANS=21287 65.002602 3288.0 72.841187 3620.0 73.41671 3651.0 84.545013 3346.0 92.928307 3762.0 104.53067 3968.0 118.67646 4237.0 124.016731 4180.0 151.003937 38021.0 164.011627 6820.0 173.108093 4255.0 178.998291 27508.0 214.026886 22946.0 242.022766 19017.0 243.030609 7467.0 259.024536 25831.0 270.017181 33953.0 271.024628 172541.0 287.01947 96827.0 316.022217 192629.0 317.029907 15774.0 463.088318 481566.0 629.839966 3746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123724 PEPMASS=512.894 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-oxochromen-3-yl)-N-[(2-iodophenyl)carbonylamino]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)c1ccccc1I INCHI=InChI=1S/C17H10BrIN2O4/c18-10-5-6-14-9(7-10)8-12(17(24)25-14)16(23)21-20-15(22)11-3-1-2-4-13(11)19/h1-8H,(H,20,22)(H,21,23) INCHIAUX=QJMKHQJVWUFIQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123724 SCANS=21288 73.961853 3392.0 76.030968 49550.0 79.018158 27502.0 80.026016 35357.0 81.033707 104728.0 82.407066 4162.0 83.281731 3291.0 88.71949 3280.0 91.017593 5127.0 92.025726 24534.0 92.036743 4522.0 94.04142 2051005.0 98.036339 52215.0 107.012222 5905.0 108.160431 3466.0 149.043671 3425.0 178.935272 6678.0 186.163147 3929.0 202.934036 33060.0 217.921921 14867.0 220.945633 64388.0 230.02713 4704.0 230.929779 8220585.0 231.838821 5739.0 243.95993 24118.0 268.944366 4910.0 351.923798 4370.0 494.881439 16932.0 512.894165 61227.0 513.112427 7336.0 642.497864 4009.0 675.564209 3731.0 870.452515 3961.0 967.254944 4201.0 1060.893066 4173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123725 PEPMASS=510.88 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-oxochromen-3-yl)-N-[(2-iodophenyl)carbonylamino]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)c1ccccc1I INCHI=InChI=1S/C17H10BrIN2O4/c18-10-5-6-14-9(7-10)8-12(17(24)25-14)16(23)21-20-15(22)11-3-1-2-4-13(11)19/h1-8H,(H,20,22)(H,21,23) INCHIAUX=QJMKHQJVWUFIQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123725 SCANS=21289 58.774818 2627.0 73.968086 3363.0 78.91861 131253.0 88.1633 2600.0 117.045692 4257.0 118.681351 3414.0 126.804993 4680.0 126.905098 2732336.0 132.032761 18783.0 136.24147 3519.0 194.944901 57967.0 209.804749 3616.0 209.824173 4560.0 222.940277 4022.0 242.942276 12606.0 254.05014 20536.0 255.052917 32013.0 262.946106 15769.0 286.932404 100558.0 362.067505 4716.0 375.073486 15015.0 382.966614 70418.0 397.055389 18281.0 482.760345 3091.0 510.880035 74236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123726 PEPMASS=534.876 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(6-bromo-2-oxochromen-3-yl)-N-[(2-iodophenyl)carbonylamino]carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)c1ccccc1I INCHI=InChI=1S/C17H10BrIN2O4/c18-10-5-6-14-9(7-10)8-12(17(24)25-14)16(23)21-20-15(22)11-3-1-2-4-13(11)19/h1-8H,(H,20,22)(H,21,23) INCHIAUX=QJMKHQJVWUFIQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123726 SCANS=21290 56.96526 61850.0 58.960979 3597.0 60.958069 17338.0 62.39267 2676.0 66.755074 3353.0 76.031448 3301.0 81.033546 3488.0 86.824669 2827.0 94.041229 28727.0 97.980331 2830.0 120.877457 3256.0 129.787445 2547.0 166.866562 12974.0 192.748337 2710.0 211.436798 3164.0 230.929413 70564.0 231.93335 17883.0 286.942535 52046.0 289.942657 4611.0 290.925873 255368.0 410.336304 3023.0 496.88501 4788.0 534.875671 1762033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123727 PEPMASS=244.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,9-dimethyl-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4-carboxylic aci d CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c2c1NC(C(=O)O)C1CC=CC21 INCHI=InChI=1S/C15H17NO2/c1-8-6-7-9(2)13-12(8)10-4-3-5-11(10)14(16-13)15(17)18/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18) INCHIAUX=UFDYDBRQKBXJOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123727 SCANS=21291 51.571789 2501.0 53.039101 5342.0 65.52195 2505.0 67.054771 4402.0 68.963348 2909.0 71.049477 2575.0 79.054642 11371.0 81.03392 33124.0 88.61998 2846.0 88.885559 2640.0 95.049469 3292.0 99.044243 15651.0 103.054329 4664.0 105.033813 5073.0 105.069962 98558.0 108.078934 2790.0 115.05439 4888.0 117.057404 163824.0 120.057121 6533.0 121.08873 15140.0 122.096588 11912.0 123.04438 4575.0 123.071281 3028.0 123.080307 28473.0 130.065323 10020.0 131.073105 4358.0 132.080917 2236223.0 133.076767 4698.0 138.067612 6203.0 144.080948 12477.0 145.088867 6883.0 146.096527 15596.0 154.065247 3885.0 156.080597 5327.0 156.093277 3022.0 157.088593 6474.0 158.096573 413233.0 159.10463 29563.0 160.076233 12783.0 168.080673 33225.0 169.08931 14571.0 170.096786 18919.0 171.118759 4149.0 172.111893 3652.0 174.091858 27428.0 178.086349 996075.0 182.096313 18451.0 183.104385 106620.0 184.112488 50826.0 185.120209 45026.0 191.728699 2915.0 196.111679 20301.0 198.127869 960023.0 200.14389 15845.0 202.086227 31870.0 203.094147 4090.0 211.099518 18833.0 213.943695 3237.0 216.13826 23837.0 226.122467 26738.0 244.13324 923615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123728 PEPMASS=242.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,9-dimethyl-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4-carboxylic aci d CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c2c1NC(C(=O)O)C1CC=CC21 INCHI=InChI=1S/C15H17NO2/c1-8-6-7-9(2)13-12(8)10-4-3-5-11(10)14(16-13)15(17)18/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18) INCHIAUX=UFDYDBRQKBXJOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123728 SCANS=21292 51.0947 1940.0 52.212471 2290.0 71.46524 2790.0 80.098557 2466.0 85.802116 2167.0 92.20816 2390.0 119.909622 2116.0 120.081993 20788.0 185.629272 2184.0 198.129074 36157.0 242.118988 595538.0 252.271118 2361.0 264.534241 2341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123729 PEPMASS=436.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-10-6-15(7-11-17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=IWIJIZKGZSRXOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123729 SCANS=21293 52.37484 3355.0 52.50391 3147.0 66.484261 3473.0 73.942596 3630.0 76.494072 2790.0 83.147408 3300.0 92.365318 3397.0 105.069717 4330.0 111.992523 3141.0 122.06015 25608.0 128.666718 3288.0 130.055084 3116.0 130.06485 28786.0 131.073471 3585.0 133.052032 19636.0 135.026001 3490.0 136.196762 3527.0 145.075653 12601.0 148.075348 4298.0 150.054947 7054.0 157.076324 11334.0 157.945602 3778.0 158.05986 15825.0 158.083542 3846.0 159.06781 4888.0 160.076126 4848.0 161.083893 6586.0 162.037094 138619.0 164.05249 13904.0 169.076447 7595.0 172.086288 46457.0 175.032669 19657.0 184.086685 7379.0 185.072159 5265.0 185.095444 6023.0 185.369568 3080.0 189.048019 133609.0 190.032074 162412.0 193.042816 59754.0 198.065948 14460.0 202.043152 36709.0 210.400513 3760.0 210.421371 6210.0 211.074524 5625.0 212.081741 512171.0 213.089691 62365.0 216.05867 102762.0 217.04277 14292.0 230.038147 261218.0 237.076355 12082.0 238.08461 55460.0 239.091766 5929.0 244.05368 1618273.0 246.070511 4132.0 253.054062 18749.0 257.020294 6108.0 257.04892 128813.0 262.063934 51258.0 271.064453 1036627.0 299.059418 2262569.0 317.971008 3466.0 418.13208 3280.0 436.140564 21989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123730 PEPMASS=434.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-10-6-15(7-11-17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=IWIJIZKGZSRXOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123730 SCANS=21294 57.975239 117327.0 65.014153 167448.0 65.998177 97083.0 68.013779 11460.0 69.009041 3104.0 92.025269 88692.0 92.374817 3081.0 93.009377 5879.0 95.978577 3507.0 96.986473 4215.0 102.845192 3036.0 104.281349 3660.0 105.459084 2852.0 107.011879 3412.0 126.261307 2847.0 131.061295 4507.0 135.031464 5509.0 146.024399 47674.0 151.011871 2993.0 155.06134 987642.0 156.056427 17364.0 164.961594 3010.0 179.004501 32493.0 182.072128 53115.0 187.033432 39374.0 197.059143 68596.0 198.067078 26843.0 208.043579 95362.0 211.975876 3305.0 214.043625 5534.0 223.062347 5048.0 225.077972 920333.0 228.022659 30052.0 236.070129 14193.0 237.078476 6198.0 241.072586 15575.0 255.034439 293690.0 256.042267 379146.0 257.050049 201358.0 269.050507 32028.0 271.06601 56440.0 297.044769 56239.0 301.062469 3395.0 331.108002 35456.0 352.79306 3240.0 360.146057 35550.0 376.119629 3290.0 434.128876 397026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123731 PEPMASS=458.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H21N5O3S/c1-3-30-17-10-6-15(7-11-17)25-18(28)12-31-22-26-19-20(23-13-24-21(19)29)27(22)16-8-4-14(2)5-9-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=IWIJIZKGZSRXOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123731 SCANS=21295 56.437439 2552.0 57.784088 2468.0 62.9361 2703.0 71.416367 2681.0 73.942741 2620.0 83.78862 2880.0 92.654358 2923.0 100.416298 3035.0 112.589546 2616.0 147.6147 2759.0 167.645645 2663.0 207.422882 2989.0 279.03064 111974.0 280.037994 35238.0 321.041595 6001.0 333.03244 3596.0 367.501587 3200.0 429.091064 3286.0 458.124939 2108920.0 476.106598 5987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123732 PEPMASS=305.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1O INCHI=InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3 INCHIAUX=VVSWDMJYIDBTMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123732 SCANS=21296 55.58345 2839.0 71.985878 2399.0 82.378937 2292.0 91.054443 6057.0 91.812866 2467.0 97.367821 2512.0 136.191269 3225.0 177.336731 3117.0 211.989914 3144.0 260.055389 2749.0 305.099152 3423256.0 323.109741 43398.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123733 PEPMASS=283.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1O INCHI=InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3 INCHIAUX=VVSWDMJYIDBTMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123733 SCANS=21297 53.039101 37578.0 56.965118 3701.0 57.033932 21295.0 61.028881 12464.0 69.033897 304786.0 71.013206 3162.0 71.049599 31983.0 73.028618 5371.0 75.044243 5701.0 79.02153 11644.0 79.054527 122895.0 81.03376 212598.0 83.012993 3953.0 83.049622 3585.0 84.960083 17692.0 85.028633 417938.0 87.044296 17875.0 91.054337 81270.0 97.028458 31319.0 98.975189 3129.0 99.044037 69429.0 101.023361 17442.0 103.039047 3421.0 104.267471 2514.0 105.033524 29267.0 107.049133 235636.0 109.028397 73056.0 117.069893 2823.0 121.064713 73126.0 127.038933 191048.0 129.069412 8955.0 131.084442 2551.0 139.037262 2313.0 143.781403 2371.0 145.049698 40982.0 159.065567 3143.0 191.022186 3604.0 236.948776 10243.0 251.091751 9830.0 259.964935 3591.0 273.131531 2522.0 283.224396 3303.0 301.015167 3180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123734 PEPMASS=443.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3 ,6-trihydropyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCCOC(C)C)cc(Br)c1O INCHI=InChI=1S/C18H23BrN2O6/c1-9(2)26-5-6-27-17(23)14-10(3)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-4/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24) INCHIAUX=DDFHHBJHPJDSKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123734 SCANS=21298 53.00251 8392.0 60.04472 4682.0 60.532452 3740.0 61.039879 21391.0 66.492249 3237.0 67.017967 24814.0 68.013168 20934.0 69.070229 60704.0 69.992622 3964.0 72.263512 3530.0 72.634377 3794.0 78.799606 4111.0 84.044609 52430.0 87.043831 4259.0 87.080482 14620.0 89.03846 7799.0 91.054001 18504.0 91.060921 3492.0 94.028671 21780.0 94.040642 3614.0 96.00795 19535.0 102.045998 21343.0 105.033623 37228.0 110.023338 4184.0 111.044144 27737.0 113.038406 112621.0 115.054123 293110.0 116.025658 8469.0 116.061974 247241.0 117.0327 4342.0 118.041489 3845.0 118.647003 5724.0 119.049088 4342.0 120.056931 5089.0 121.028122 15912.0 122.04631 4135.0 124.051903 54550.0 126.046181 15170.0 128.061432 4486.0 128.916718 3511.0 129.033066 8616.0 130.041138 104862.0 131.012604 21690.0 131.049042 25979.0 132.020645 9175.0 133.017151 6735.0 133.028366 167292.0 137.034515 116934.0 142.040619 31282.0 143.036819 6849.0 143.049072 213276.0 144.056915 245073.0 145.06459 14659.0 146.060425 25614.0 146.070984 4180.0 147.043747 22688.0 148.039307 5827.0 148.051682 81147.0 155.045364 71685.0 156.043396 4707.0 156.05687 5338.0 157.028305 34904.0 157.051834 7143.0 158.035492 21427.0 159.044022 98663.0 160.075439 16265.0 161.023132 177661.0 161.059372 3906.0 166.948425 33599.0 170.035889 8870.0 171.04425 30753.0 172.052155 63649.0 174.054276 202827.0 174.067963 90677.0 175.038681 14729.0 176.046631 430012.0 179.956787 29730.0 182.036057 4034.0 183.951035 14470.0 185.022659 6422.0 187.061676 6751.0 187.946198 25263.0 188.070038 14157.0 189.078201 156265.0 190.062393 16943.0 192.964966 27755.0 194.943649 48509.0 199.072296 5511.0 200.033798 28943.0 200.050232 9040.0 201.056412 26690.0 201.961075 3983.0 202.049149 109954.0 202.9702 17016.0 203.033707 43070.0 204.96521 6096.0 207.953018 11116.0 207.975494 36955.0 208.959747 6723.0 209.930283 7167.0 210.937042 5238.0 211.946503 196542.0 212.953781 18241.0 214.969666 24846.0 215.058914 25433.0 216.064529 5039.0 217.07402 59887.0 218.056671 21944.0 220.959076 24873.0 221.967499 18332.0 222.938309 91119.0 222.974564 39537.0 224.978287 21038.0 225.041061 5266.0 226.969849 161937.0 227.940445 8987.0 228.028427 21885.0 228.949203 27087.0 229.980942 110194.0 232.959595 28076.0 233.95372 4877.0 235.946564 172386.0 235.971298 24684.0 236.95372 6365.0 237.96225 38645.0 238.958038 5271.0 239.941238 145380.0 240.935181 5566.0 241.117172 53265.0 243.052597 57868.0 246.940292 4583.0 249.961548 57030.0 250.939087 10578.0 250.969803 103363.0 252.976547 181700.0 253.955139 7449.0 253.980911 30920.0 254.964706 1358926.0 255.959503 95655.0 259.071198 7987.0 260.954315 15646.0 261.949677 13541.0 263.941162 822106.0 266.962402 4270.0 267.996368 908106.0 278.964722 4958471.0 280.971436 24977.0 289.944427 8851.0 295.991211 1043405.0 296.972839 7093.0 314.001892 23030.0 317.037292 8979.0 321.970642 115591.0 322.990723 56000.0 325.006104 67762.0 338.99707 262962.0 340.01767 6716.0 342.034027 41932.0 358.027527 6673.0 400.074768 548153.0 443.080231 371015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123735 PEPMASS=441.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(methylethoxy)ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3 ,6-trihydropyrimidine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCCOC(C)C)cc(Br)c1O INCHI=InChI=1S/C18H23BrN2O6/c1-9(2)26-5-6-27-17(23)14-10(3)20-18(24)21-15(14)11-7-12(19)16(22)13(8-11)25-4/h7-9,15,22H,5-6H2,1-4H3,(H2,20,21,24) INCHIAUX=DDFHHBJHPJDSKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123735 SCANS=21299 56.30085 2863.0 65.998123 16303.0 66.437279 2978.0 66.751663 3371.0 68.463753 2580.0 78.918587 871716.0 80.916443 4302.0 82.029556 23230.0 92.39151 2925.0 108.009087 2693.0 115.160118 2822.0 116.050591 30194.0 118.669083 3048.0 120.008781 3038.0 127.556343 2668.0 144.045517 35695.0 145.05397 3311.0 146.960846 20587.0 149.02449 2695.0 157.017029 3063.0 160.040375 4362.0 161.011795 4603.0 162.056412 4805.0 172.040497 15386.0 174.955841 11949.0 178.601547 2797.0 188.035309 68388.0 190.051392 11746.0 194.879059 2934.0 198.829742 3171.0 209.957184 4632.0 209.976288 3448.0 216.032898 3192.0 223.934952 6706.0 235.971542 4939.0 237.950989 6124.0 239.103989 4955.0 239.930923 2976.0 250.958145 3321.0 251.966949 4437.0 258.57962 3377.0 264.125305 5516.0 279.960419 3080.0 292.119385 17318.0 294.947632 2966.0 295.956665 4625.0 304.915527 19560.0 321.493195 3229.0 322.856873 2948.0 366.034882 124808.0 368.013367 102602.0 368.0625 5500.0 382.029663 420480.0 383.037933 4275.0 398.060883 1020246.0 420.367798 2820.0 441.066071 87102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123736 PEPMASS=436.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-phenylthioethyl)benzo[g]indole-3-carbox ylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCSc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25NO4S/c1-17-23(25(28)30-14-13-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)12-15-31-18-8-4-3-5-9-18/h3-11,16,27H,12-15H2,1-2H3 INCHIAUX=TZXRMYTXCUUWBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123736 SCANS=21300 51.69825 3272.0 55.876999 3201.0 57.987469 6862.0 58.99543 223740.0 59.049511 6147.0 64.466553 3406.0 65.038887 28672.0 68.979553 4543.0 75.82193 4094.0 78.046532 4474.0 78.073982 3215.0 79.037537 2933.0 89.858383 3037.0 91.05423 55964.0 97.010391 4413.0 103.054153 136114.0 104.061867 84162.0 109.010582 1951629.0 110.013977 4584.0 121.052147 3926.0 134.058929 3367.0 135.026199 1584170.0 136.029236 5978.0 136.222092 3503.0 137.04187 3189710.0 138.04509 24738.0 139.037521 4221.0 140.833267 3180.0 150.02475 4903.0 150.036728 40416.0 150.0914 22422.0 164.972 3310.0 171.85704 3798.0 202.619583 3314.0 222.092743 3479.0 250.085815 16704.0 288.174133 3497.0 313.122589 4554.0 314.80835 3740.0 360.104492 2014556.0 402.897614 3507.0 404.131653 3955.0 436.141663 30547.0 436.211304 23162.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123737 PEPMASS=458.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-phenylthioethyl)benzo[g]indole-3-carbox ylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCSc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25NO4S/c1-17-23(25(28)30-14-13-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)12-15-31-18-8-4-3-5-9-18/h3-11,16,27H,12-15H2,1-2H3 INCHIAUX=TZXRMYTXCUUWBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123737 SCANS=21301 50.753441 2381.0 57.434669 2352.0 61.383099 2675.0 72.054619 2696.0 72.148293 2688.0 96.034317 2587.0 111.020683 2948.0 111.180313 2443.0 151.104355 2800.0 178.079849 2751.0 208.330063 11935.0 458.138763 1513242.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123738 PEPMASS=434.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-phenylthioethyl)benzo[g]indole-3-carbox ylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCSc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25NO4S/c1-17-23(25(28)30-14-13-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)12-15-31-18-8-4-3-5-9-18/h3-11,16,27H,12-15H2,1-2H3 INCHIAUX=TZXRMYTXCUUWBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123738 SCANS=21302 53.494671 2406.0 76.663673 2304.0 82.421913 3153.0 100.495064 2555.0 106.534721 2527.0 109.011574 108773.0 136.243759 2701.0 140.729309 2771.0 153.983566 2679.0 158.90831 3132.0 166.065704 10178.0 172.04071 14043.0 192.045731 11436.0 194.061096 246910.0 195.068726 78180.0 196.077393 10712.0 198.054749 3426.0 208.076462 3134.0 208.981903 13280.0 210.055908 13951.0 212.071152 23718.0 221.047928 17628.0 222.055786 40870.0 223.063004 27793.0 238.050964 69110.0 239.059036 29246.0 266.081726 31309.0 282.078247 3859.0 296.092224 15686.0 297.100403 543416.0 297.901764 3209.0 298.10907 14521.0 303.246307 6169.0 434.076782 5034.0 434.142792 121843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123739 PEPMASS=480.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-phenylthioethyl)benzo[g]indole-3-carbox ylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCSc2ccccc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25NO4S/c1-17-23(25(28)30-14-13-29-2)21-16-22(27)19-10-6-7-11-20(19)24(21)26(17)12-15-31-18-8-4-3-5-9-18/h3-11,16,27H,12-15H2,1-2H3 INCHIAUX=TZXRMYTXCUUWBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123739 SCANS=21303 51.243591 2676.0 57.318161 2356.0 61.98827 2455.0 109.011688 3110.0 194.061386 10488.0 238.050659 3904.0 297.099457 32108.0 434.141266 20031.0 463.281006 2879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123740 PEPMASS=814.458 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208280 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O INCHI=InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20?,21-,22+,23+,24-,25+,26?,30?,31?,32?,33-,34-,35-,36?,37?,40?,41-/m0/s1 INCHIAUX=LQCLVBQBTUVCEQ-QVSKUXCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123740 SCANS=21304 57.057789 135462.0 58.06562 515509.0 59.049599 108922.0 60.49688 4833.0 61.029041 4819.0 61.179668 5053.0 63.43364 4853.0 65.039078 36430.0 67.054657 232343.0 68.046562 6715.0 68.049896 91638.0 69.034073 43921.0 69.070442 44533.0 70.065559 64335.0 71.013191 27858.0 71.04953 25956.0 71.073433 32605.0 71.771988 5539.0 72.044678 9967.0 72.081161 2299375.0 72.586273 5288.0 73.052711 6191.0 79.054359 25057.0 81.069878 6075.0 82.065483 57401.0 83.049469 48511.0 83.073227 82241.0 84.080978 250290.0 85.028641 5391338.0 86.060364 52032.0 87.044281 130975.0 88.075851 161685.0 92.370743 7478.0 95.049217 1084675.0 96.080856 12251.0 97.064987 112866.0 97.088593 27075.0 98.060257 57466.0 98.096489 6130451.0 99.080521 39065.0 99.104561 43309.0 100.075752 115512.0 101.047089 7087.0 107.086197 6368.0 109.064598 10004.0 112.112122 165735.0 113.059624 216113.0 114.091263 65580.0 115.075378 23299.0 116.07058 1238483.0 116.106949 1271539.0 127.075722 12816.0 129.05455 158596.0 130.086258 31024.0 140.106964 693802.0 142.086166 28394.0 155.070221 155291.0 157.085754 7847.0 158.08139 132936.0 158.117508 1112081.0 159.458008 5228.0 164.393082 5876.0 187.095856 93407.0 200.128006 9143894.0 208.574661 23108.0 266.731262 6139.0 628.364807 12858.0 814.443481 22143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123741 PEPMASS=836.44 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208280 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O INCHI=InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20?,21-,22+,23+,24-,25+,26?,30?,31?,32?,33-,34-,35-,36?,37?,40?,41-/m0/s1 INCHIAUX=LQCLVBQBTUVCEQ-QVSKUXCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123741 SCANS=21305 59.046268 8413.0 59.049641 253951.0 65.039047 121471.0 67.054657 759450.0 68.049667 4595.0 69.033829 31784.0 69.070267 139177.0 70.065437 5579.0 71.049438 59099.0 72.081192 47386.0 73.065269 5088.0 74.060516 30859.0 79.054497 44337.0 81.070236 47530.0 82.065422 40766.0 82.391113 4637.0 83.049423 29142.0 83.085892 5107.0 84.081238 4168.0 85.028648 40771.0 85.065002 85630.0 87.04422 77058.0 91.054527 61927.0 93.070198 56820.0 94.041382 4442.0 95.049278 2319149.0 95.085564 138812.0 97.064888 27806.0 97.088699 29377.0 97.10141 10298.0 98.060226 71693.0 98.096428 123055.0 98.103073 8086.0 99.080498 162844.0 101.060066 8966.0 103.05426 5473.0 105.069931 69981.0 107.085548 71093.0 109.065163 65529.0 109.10083 31193.0 111.080849 36685.0 112.112022 184875.0 113.059639 53113.0 116.070572 222013.0 117.06987 16653.0 119.085457 78293.0 121.064934 16120.0 121.101067 62617.0 123.043289 5014.0 123.080467 58790.0 123.116829 19400.0 125.096252 19745.0 127.07531 71760.0 129.070206 4995.0 130.077957 4850.0 131.085373 9582.0 133.101822 30366.0 135.080612 35419.0 135.116837 6588.0 137.096176 76335.0 140.107132 46541.0 141.091446 10087.0 143.085236 5160.0 145.090179 4312.0 145.101395 42635.0 147.080429 5376.0 147.11731 24900.0 149.096191 32306.0 151.075211 8351.0 151.11174 9134.0 152.031509 4890.0 155.070328 8261.0 156.093445 4628.0 157.101334 22408.0 158.118484 9424.0 159.116699 8206.0 161.09671 5997.0 163.076019 5782.0 163.111572 36954.0 165.090393 31518.0 170.107666 4854.0 171.116455 8617.0 173.097061 16725.0 175.112335 16719.0 175.146729 5031.0 179.106506 4773.0 185.095734 4463.0 187.095779 59767.0 191.105576 5911.0 272.703369 5146.0 479.287994 4783.0 699.384033 4872.0 709.705627 5223.0 716.397949 4767.0 754.436523 342855.0 830.385498 4732.0 836.439819 1720756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123742 PEPMASS=257.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(p-Chlorophenyl)coumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1-c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9ClO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H INCHIAUX=BNYLKZRNTGQYAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123742 SCANS=21306 57.787998 3202.0 58.787319 2324.0 61.910179 3063.0 74.315842 2929.0 77.215736 2710.0 141.069733 3509.0 165.069641 424164.0 166.077423 1052689.0 171.521545 3246.0 176.061417 27353.0 177.069519 33248.0 178.077393 414428.0 183.079819 36987.0 193.076675 33962.0 194.072296 1080359.0 199.031281 11666.0 201.046204 495741.0 211.031204 3507.0 213.046127 15983.0 221.05928 84585.0 222.067612 29559.0 229.039917 18367.0 257.035736 2032025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123743 PEPMASS=168.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123743 SCANS=21307 51.20937 36774.0 59.62146 40153.0 66.731194 41941.0 75.49762 50750.0 76.104736 44980.0 82.385651 42164.0 148.042389 45233.0 151.474884 44648.0 168.062927 1567748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123744 PEPMASS=144.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123744 SCANS=21308 58.029301 1237666.0 82.399246 37758.0 83.56601 40541.0 84.045227 229448.0 92.377792 58667.0 94.660751 37275.0 98.060913 163375.0 100.076736 2047787.0 102.056023 3151916.0 104.28553 47972.0 126.056122 424820.0 133.983459 40082.0 144.06636 783346.0 149.455322 42194.0 157.274734 40706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123745 PEPMASS=146.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123745 SCANS=21309 69.034203 30946.0 76.454681 16988.0 86.060623 3147217.0 87.044579 264490.0 103.226768 15999.0 104.070663 28810.0 104.278877 17197.0 118.967659 40437.0 138.370377 16604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123746 PEPMASS=272.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-bromo-6-chloro-7-methylchromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2occ(Br)c(=O)c2cc1Cl INCHI=InChI=1S/C10H6BrClO2/c1-5-2-9-6(3-8(5)12)10(13)7(11)4-14-9/h2-4H,1H3 INCHIAUX=BICIBGQLPWNJLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123746 SCANS=21310 50.557961 3018.0 53.03936 5099.0 62.675011 2889.0 65.039078 35632.0 67.018303 7441.0 77.039192 3432.0 82.393806 4009.0 84.959862 5924.0 86.39122 3189.0 89.03878 69758.0 92.373512 4482.0 98.999649 23350.0 102.046494 133944.0 103.054047 28940.0 105.033546 6103.0 107.048897 5252.0 112.007217 13731.0 113.014923 3731.0 115.053749 12180.0 118.645653 3192.0 125.015282 442882.0 129.034012 12872.0 130.041397 36670.0 131.049164 151046.0 132.928314 14169.0 134.036255 12739.0 137.01535 98420.0 138.023392 60917.0 138.994125 3895.0 140.002655 3230.0 141.009705 3342.0 143.025909 13413.0 150.023529 18671.0 151.038544 4586.0 152.046982 4563.0 153.009537 29264.0 153.021912 17574.0 155.975006 3946.0 155.997787 3744.0 158.036011 3331.0 159.044083 94441.0 165.010101 100985.0 166.018036 372718.0 167.997177 5656.0 169.005386 4145.0 180.964767 25821.0 186.007675 40687.0 193.00499 85592.0 194.012955 298265.0 199.015671 39362.0 208.959595 121782.0 209.96727 64668.0 216.941605 59028.0 235.947998 12498.0 236.954391 676639.0 237.962219 1219293.0 254.921967 3700.0 257.907745 17947.0 270.914673 35590.0 271.923523 6082.0 272.931061 10973452.0 296.146881 4088.0 317.991974 4047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123747 PEPMASS=424.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NC)c3ccccc32)cc1 INCHI=InChI=1S/C21H21N3O4/c1-3-28-15-10-8-14(9-11-15)23-19(25)13-24-18-7-5-4-6-16(18)17(12-20(24)26)21(27)22-2/h4-12H,3,13H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=JLYJADCNLDESSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123747 SCANS=21311 92.371223 2971.0 94.918808 2289.0 104.27948 2621.0 107.03788 3390.0 116.050812 9977.0 118.647461 3496.0 128.050659 31134.0 129.614914 2340.0 130.066742 33924.0 131.048126 2340.0 134.024811 34984.0 142.066467 3586.0 144.045593 39179.0 148.04068 5752.0 156.069717 5862.0 157.966293 2825.0 158.048325 34625.0 158.061371 31516.0 160.040161 12641.0 169.077408 4405.0 171.092865 29373.0 172.039703 4106.0 173.072128 13478.0 176.07225 4681.0 185.07193 28512.0 201.067474 23368.0 202.050095 3765.0 217.061752 5268.0 241.062103 5862.0 289.799164 2395.0 293.092896 11520.0 321.124176 16231.0 339.491119 2847.0 378.14624 173413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123748 PEPMASS=378.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NC)c3ccccc32)cc1 INCHI=InChI=1S/C21H21N3O4/c1-3-28-15-10-8-14(9-11-15)23-19(25)13-24-18-7-5-4-6-16(18)17(12-20(24)26)21(27)22-2/h4-12H,3,13H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=JLYJADCNLDESSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123748 SCANS=21312 54.905441 3405.0 58.029301 6084.0 59.013451 27702.0 60.53405 3508.0 65.997932 4702.0 66.740044 3264.0 72.04512 17327.0 72.518288 3465.0 78.034668 19510.0 78.57476 3362.0 87.720932 3631.0 92.050621 32023.0 92.374031 4034.0 100.973579 3260.0 102.035294 4247.0 106.023323 3572.0 106.030144 41178.0 107.037743 95417.0 108.045624 4876.0 115.055206 33509.0 116.050591 204045.0 118.029892 4527.0 118.066193 5209.0 118.646362 3923.0 128.050659 705747.0 130.066315 646090.0 130.075043 9912.0 131.037354 4961.0 132.045441 30856.0 134.024872 631401.0 134.061005 13061.0 141.045761 3568.0 142.029724 21743.0 142.066193 66045.0 143.061783 31844.0 144.045547 905235.0 146.025177 24619.0 146.06102 27811.0 148.040543 76549.0 149.048996 6546.0 155.06134 4666.0 156.046021 80336.0 156.069229 107537.0 157.052856 5332.0 158.048416 488163.0 158.061447 459082.0 160.040527 394760.0 167.061554 37833.0 169.077209 116585.0 171.093002 491476.0 172.024597 5484.0 172.04068 147188.0 172.076706 12891.0 173.072159 444088.0 174.056564 48712.0 176.035675 12614.0 176.071808 122678.0 182.048767 34782.0 183.056534 5904.0 184.040787 82853.0 185.072327 361361.0 186.056488 22481.0 187.088028 71356.0 197.072037 18477.0 199.051712 6671.0 200.058533 4055.0 201.067307 533751.0 202.051239 123315.0 203.083282 4011.0 212.071991 23104.0 215.082977 150298.0 217.062042 312714.0 228.031097 5071.0 241.062088 222893.0 247.072968 15656.0 259.072906 18882.0 277.098267 36044.0 293.05481 5182.0 293.093567 465669.0 321.124756 679546.0 349.106689 30662.0 365.113495 4590.0 378.146393 722348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123749 PEPMASS=402.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NC)c3ccccc32)cc1 INCHI=InChI=1S/C21H21N3O4/c1-3-28-15-10-8-14(9-11-15)23-19(25)13-24-18-7-5-4-6-16(18)17(12-20(24)26)21(27)22-2/h4-12H,3,13H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=JLYJADCNLDESSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123749 SCANS=21313 70.764374 3281.0 73.947487 3382.0 92.372932 2602.0 107.54023 2903.0 130.065247 14061.0 146.060776 3219.0 203.081512 10057.0 215.081894 4614.0 236.101868 2816.0 243.076767 3266.0 256.794373 2552.0 263.70108 3034.0 265.057983 6550.0 279.071045 3786.0 283.06543 3197.0 362.151489 4753.0 384.132965 39288.0 402.141907 2668561.0 420.150818 3179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123750 PEPMASS=380.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethoxyphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(O)=NC)c3ccccc32)cc1 INCHI=InChI=1S/C21H21N3O4/c1-3-28-15-10-8-14(9-11-15)23-19(25)13-24-18-7-5-4-6-16(18)17(12-20(24)26)21(27)22-2/h4-12H,3,13H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=JLYJADCNLDESSJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123750 SCANS=21314 56.7617 2399.0 58.029221 44222.0 66.868912 2357.0 71.101936 2753.0 82.395248 2498.0 85.710297 2887.0 92.366493 3038.0 102.214973 2556.0 105.057083 2995.0 109.052094 4972.0 118.640541 3112.0 128.038834 2597.0 128.049393 84988.0 130.065033 234212.0 133.052094 30932.0 137.082825 4212.0 138.086731 3914.0 144.044296 19882.0 146.05986 112186.0 154.065231 4886.0 156.043976 5590.0 157.955429 3460.0 158.045273 5632.0 158.059921 151518.0 159.091507 15953.0 161.048035 2719.0 171.091507 13608.0 174.055023 3377.0 182.025299 2678.0 187.08638 21513.0 192.401199 2449.0 203.081299 320250.0 215.081238 292360.0 228.765427 3043.0 243.076096 751761.0 244.078415 4296.0 256.107574 12000.0 374.724731 2714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123751 PEPMASS=448.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO5/c1-4-19-9-11-20(12-10-19)32-14-13-28-18(2)25(27(30)33-16-15-31-3)23-17-24(29)21-7-5-6-8-22(21)26(23)28/h5-12,17,29H,4,13-16H2,1-3H3 INCHIAUX=WTYXMXSOPPQWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123751 SCANS=21315 53.039131 25171.0 59.04953 14503.0 62.990551 2871.0 64.693893 2701.0 70.748787 2955.0 73.043549 3545.0 79.05439 60893.0 90.976852 5286.0 91.054222 66684.0 92.371277 3469.0 93.069893 276728.0 95.049294 5860.0 103.054077 62566.0 105.069687 35570.0 107.049019 25193.0 107.085617 3435.0 109.064529 3833.0 120.056763 7215.0 121.064598 455332.0 121.101486 5514.0 123.080109 7699.0 126.046043 5032.0 131.084854 6883.0 133.076279 13643.0 145.463699 3266.0 149.095657 71659.0 166.063583 3782.0 167.072556 39228.0 168.080429 17263.0 170.060089 3202.0 180.080795 5213.0 181.064362 4955.0 194.059952 7636.0 194.096283 41096.0 195.067139 76088.0 195.103134 26258.0 196.075348 112553.0 196.110275 31867.0 197.08371 6722.0 204.079834 6397.0 205.08815 5775.0 206.096161 15699.0 207.067429 80132.0 208.075302 190967.0 209.082947 22904.0 210.090729 14337.0 211.093491 3495.0 221.083267 20900.0 222.054703 64665.0 222.090988 206845.0 223.062363 1011414.0 223.09819 138776.0 224.070099 263541.0 224.106796 33289.0 236.070114 225424.0 250.085709 1785805.0 251.092117 28981.0 254.079498 5093.0 294.109283 4431.0 344.166229 3978.0 372.158447 2790507.0 448.207336 46288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123752 PEPMASS=470.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO5/c1-4-19-9-11-20(12-10-19)32-14-13-28-18(2)25(27(30)33-16-15-31-3)23-17-24(29)21-7-5-6-8-22(21)26(23)28/h5-12,17,29H,4,13-16H2,1-3H3 INCHIAUX=WTYXMXSOPPQWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123752 SCANS=21316 79.611183 2561.0 92.367203 2880.0 101.646477 2786.0 125.400146 2659.0 134.856598 3505.0 195.140274 2613.0 286.549774 3064.0 325.585693 3015.0 470.192993 2050386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123753 PEPMASS=446.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO5/c1-4-19-9-11-20(12-10-19)32-14-13-28-18(2)25(27(30)33-16-15-31-3)23-17-24(29)21-7-5-6-8-22(21)26(23)28/h5-12,17,29H,4,13-16H2,1-3H3 INCHIAUX=WTYXMXSOPPQWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123753 SCANS=21317 92.391579 3381.0 104.300484 2882.0 118.669243 2580.0 121.066177 11881.0 146.961258 4109.0 172.040497 5955.0 192.045547 4647.0 194.061005 151785.0 195.06897 53064.0 196.077621 3658.0 210.056107 4684.0 212.071869 13920.0 217.086334 2554.0 221.049698 5150.0 222.055389 24199.0 222.676529 2488.0 223.063202 20316.0 238.050552 45084.0 239.059662 18218.0 266.083099 27311.0 297.100433 312820.0 324.992157 2694.0 363.966431 2646.0 446.197601 122680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123754 PEPMASS=492.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-ethylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indole-3- carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C27H29NO5/c1-4-19-9-11-20(12-10-19)32-14-13-28-18(2)25(27(30)33-16-15-31-3)23-17-24(29)21-7-5-6-8-22(21)26(23)28/h5-12,17,29H,4,13-16H2,1-3H3 INCHIAUX=WTYXMXSOPPQWBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123754 SCANS=21318 50.715549 2216.0 51.06786 2017.0 61.45438 2064.0 66.550056 2468.0 72.646446 2438.0 84.99041 5805.0 87.436394 2457.0 92.154938 2393.0 109.71524 2386.0 112.985718 4107.0 151.049179 2381.0 194.062576 3754.0 297.100861 14027.0 380.988037 2619.0 446.198151 11621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123755 PEPMASS=242.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-acetyloxy-3-methoxyphenyl)acetic acid CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1OC(C)=O INCHI=InChI=1S/C11H12O5/c1-7(12)16-9-4-3-8(6-11(13)14)5-10(9)15-2/h3-5H,6H2,1-2H3,(H,13,14) INCHIAUX=QLJMBAXRCXCSGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123755 SCANS=21319 58.385559 2789.0 73.105011 2499.0 74.499237 2816.0 79.054527 3119.0 81.070152 4448.0 91.05426 5854.0 92.407837 3158.0 94.041313 19410.0 104.320831 2613.0 107.048576 3171.0 112.245422 3055.0 122.036011 105251.0 137.059586 5805439.0 137.474442 3928.0 164.047363 4281.0 179.070236 20702.0 185.022354 2687.0 207.064468 34592.0 211.433609 4645.0 225.075378 117199.0 228.000534 3027.0 242.101822 59455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123756 PEPMASS=247.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(4-acetyloxy-3-methoxyphenyl)acetic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1OC(C)=O INCHI=InChI=1S/C11H12O5/c1-7(12)16-9-4-3-8(6-11(13)14)5-10(9)15-2/h3-5H,6H2,1-2H3,(H,13,14) INCHIAUX=QLJMBAXRCXCSGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123756 SCANS=21320 56.965179 3224.0 68.395714 2256.0 73.98053 2517.0 78.082123 2144.0 79.282921 2398.0 103.865753 2324.0 120.892242 2468.0 136.258438 2174.0 149.048065 2450.0 160.990982 2216.0 179.000809 12393.0 197.011673 18393.0 242.009644 16429.0 247.057281 1127617.0 260.020752 3323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123757 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-acetyloxy-3-methoxyphenyl)acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1OC(C)=O INCHI=InChI=1S/C11H12O5/c1-7(12)16-9-4-3-8(6-11(13)14)5-10(9)15-2/h3-5H,6H2,1-2H3,(H,13,14) INCHIAUX=QLJMBAXRCXCSGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123757 SCANS=21321 53.539551 1804.0 59.01347 44159.0 93.0345 4452.0 104.315788 3282.0 121.029411 194404.0 122.037582 9597.0 123.008621 23161.0 123.045143 4141.0 124.224258 2095.0 136.052811 114869.0 136.251266 2612.0 137.060669 38031.0 138.032593 10589.0 147.04599 4474.0 150.032196 25796.0 164.047623 95100.0 168.042404 42105.0 176.568176 2259.0 178.027054 16658.0 179.071091 131286.0 179.088898 4307.0 185.320862 2180.0 210.477173 4610.0 210.496033 2447.0 223.060776 49327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123758 PEPMASS=447.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(4-acetyloxy-3-methoxyphenyl)acetic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1OC(C)=O INCHI=InChI=1S/C11H12O5/c1-7(12)16-9-4-3-8(6-11(13)14)5-10(9)15-2/h3-5H,6H2,1-2H3,(H,13,14) INCHIAUX=QLJMBAXRCXCSGZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123758 SCANS=21322 51.427429 2167.0 51.81649 2148.0 59.01334 2822.0 68.486023 2554.0 70.212341 2916.0 97.579178 2645.0 104.320488 2795.0 121.029167 17047.0 121.691933 2421.0 123.008774 5457.0 130.171783 2590.0 136.052979 11710.0 137.06041 4795.0 146.962006 3725.0 164.048004 9954.0 168.042572 4184.0 174.955902 5010.0 175.286774 2537.0 179.070694 9955.0 208.965927 9236.0 216.622284 2464.0 223.06041 6021.0 242.942688 2918.0 459.517029 2648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123759 PEPMASS=414.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)cc1 INCHI=InChI=1S/C25H23N3O3/c1-17-11-13-19(14-12-17)27-24(29)23(28-25(30)31-20-7-3-2-4-8-20)15-18-16-26-22-10-6-5-9-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=SEMUCWLHHNXURP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123759 SCANS=21323 50.015759 3260.0 51.02351 7582.0 53.03915 72894.0 55.0186 4985.0 67.054817 3669.0 77.039391 6274.0 81.033829 13801.0 91.054382 13990.0 92.372704 3499.0 93.057747 14950.0 95.049316 1908543.0 103.553886 3040.0 105.044762 14129.0 106.064346 3888.0 107.049202 5441.0 108.080788 90516.0 109.076637 3266.0 113.524902 3197.0 115.054337 53244.0 117.05722 7429.0 118.065331 20140.0 119.049431 28826.0 130.065186 440752.0 131.072739 4469.0 132.080765 91510.0 140.049362 32791.0 142.065186 111835.0 143.072891 33030.0 144.044632 4227.0 144.0811 3814.0 146.05896 4783.0 148.039658 20811.0 149.994202 3628.0 156.068329 18328.0 157.076126 409839.0 158.06044 44926.0 158.08371 48177.0 159.091766 57013.0 160.075455 61800.0 164.951553 3682.0 167.060471 340041.0 169.07576 6719.0 170.060089 197686.0 170.076492 6749.0 184.062973 4656.0 185.070969 4545301.0 208.088226 11370.0 213.065689 140274.0 219.782928 3204.0 236.105591 7383.0 277.133301 14264.0 279.112732 2927586.0 307.10733 432234.0 320.138794 5106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123760 PEPMASS=436.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)cc1 INCHI=InChI=1S/C25H23N3O3/c1-17-11-13-19(14-12-17)27-24(29)23(28-25(30)31-20-7-3-2-4-8-20)15-18-16-26-22-10-6-5-9-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=SEMUCWLHHNXURP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123760 SCANS=21324 51.218681 2764.0 53.99741 3193.0 56.965229 6937.0 64.830513 2799.0 81.271896 2693.0 83.975822 3491.0 103.053223 3031.0 104.290283 2931.0 104.299049 4016.0 130.06514 52751.0 131.272858 3010.0 181.074173 5033.0 185.071548 34532.0 194.850861 2997.0 210.793137 5407.0 229.088745 3894.0 301.094543 7217.0 342.120941 339013.0 369.11731 4714.0 416.13916 22001.0 436.162872 4191853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123761 PEPMASS=458.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)cc1 INCHI=InChI=1S/C25H23N3O3/c1-17-11-13-19(14-12-17)27-24(29)23(28-25(30)31-20-7-3-2-4-8-20)15-18-16-26-22-10-6-5-9-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=SEMUCWLHHNXURP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123761 SCANS=21325 69.771011 2480.0 87.075073 2440.0 92.39212 2708.0 118.673599 2408.0 136.228424 2688.0 142.067383 2776.0 161.071716 4221.0 172.030884 2403.0 188.059631 2424.0 189.067276 12352.0 191.003723 2214.0 201.234192 2855.0 209.40947 4728.0 219.795166 3210.0 239.047531 2405.0 318.12561 31020.0 546.223083 2421.0 890.513306 2785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123762 PEPMASS=448.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(4-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)N=C(O)Oc2ccccc2)cc1 INCHI=InChI=1S/C25H23N3O3/c1-17-11-13-19(14-12-17)27-24(29)23(28-25(30)31-20-7-3-2-4-8-20)15-18-16-26-22-10-6-5-9-21(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=SEMUCWLHHNXURP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123762 SCANS=21326 51.024078 2227.0 60.54641 2365.0 104.309601 2557.0 106.066254 10627.0 132.045532 3002.0 142.066071 3713.0 146.961548 5106.0 161.072067 4630.0 174.955917 3465.0 188.059235 12786.0 189.066849 20729.0 210.095795 3256.0 318.124939 66114.0 404.330902 2689.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123763 PEPMASS=352.964 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,3-dihydropyrimi dine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(I)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7?/m0/s1 INCHIAUX=XQFRJNBWHJMXHO-GFCOJPQKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123763 SCANS=21327 65.997963 20276.0 73.986679 3496.0 86.791992 3044.0 87.924957 12281.0 90.428017 2817.0 93.984444 2631.0 96.044853 5008.0 102.948639 30870.0 103.919937 14419.0 105.936081 2837.0 112.834702 3204.0 118.710114 3575.0 118.943977 3478.0 123.946968 3459.0 126.904823 3631537.0 146.099213 3148.0 146.938736 28412.0 152.035461 22880.0 182.045547 55772.0 187.358551 3204.0 190.927719 6089.0 195.926727 4894.0 213.553009 3941.0 219.926147 180547.0 233.939545 4302.0 236.91655 246204.0 261.93692 39222.0 262.931824 96149.0 309.958466 97602.0 346.698212 2902.0 352.963776 3226324.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123764 PEPMASS=398.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,3-dihydropyrimi dine-2,4-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(I)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7?/m0/s1 INCHIAUX=XQFRJNBWHJMXHO-GFCOJPQKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123764 SCANS=21328 60.958229 2346.0 66.77478 2253.0 72.991402 2141.0 75.244476 2289.0 80.457077 2179.0 86.164436 2591.0 116.385582 2416.0 126.904968 43344.0 185.482071 2902.0 193.852676 2177.0 203.238586 2297.0 236.915985 3777.0 254.850067 2412.0 261.257507 2527.0 280.108765 2667.0 352.963837 104430.0 358.979614 2399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123765 PEPMASS=376.96 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,3-dihydropyrimi dine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(I)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7?/m0/s1 INCHIAUX=XQFRJNBWHJMXHO-GFCOJPQKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123765 SCANS=21329 50.98048 2405.0 54.52055 2649.0 56.965321 74408.0 56.968349 3822.0 57.935398 2453.0 74.310661 2039.0 74.97567 4699.0 82.696243 2508.0 84.946098 5533.0 102.956398 10495.0 129.9673 4920.0 139.036514 4319.0 211.850082 3858.0 223.850464 13349.0 260.912872 276274.0 278.921875 4283.0 287.903107 2785.0 294.851044 25805.0 294.886902 5786.0 301.939148 2793.0 312.897675 43000.0 330.910278 55791.0 335.914001 21053.0 353.883057 23418.0 353.929565 23802.0 376.959229 15326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123766 PEPMASS=354.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[(4S,2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-1,3-dihydropyrimi dine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(I)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7?/m0/s1 INCHIAUX=XQFRJNBWHJMXHO-GFCOJPQKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123766 SCANS=21330 52.861149 2257.0 54.755241 2841.0 59.05151 2382.0 69.03373 8952.0 71.049332 4032.0 72.243881 2197.0 73.972099 2255.0 73.976433 2917.0 81.033813 4774.0 99.018784 2700.0 99.044281 11865.0 117.054466 25295.0 164.359818 2071.0 167.408356 2186.0 168.391281 2146.0 218.868729 3305.0 221.903839 4051.0 238.930786 40828.0 308.90094 2953.0 352.923889 2990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123767 PEPMASS=383.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yl oxy)]chromen-2-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3 INCHIAUX=YUDPTGPSBJVHCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123767 SCANS=21331 56.988232 2576.0 63.216431 2267.0 67.895622 2284.0 75.1595 2763.0 77.136459 2278.0 104.305397 3820.0 131.050095 20217.0 133.029282 12854.0 147.044785 5420.0 161.174438 2537.0 175.040054 1403022.0 211.634415 2683.0 262.084778 2299.0 298.357758 3464.0 383.098816 5111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123768 PEPMASS=339.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yl oxy)]chromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3 INCHIAUX=YUDPTGPSBJVHCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123768 SCANS=21332 53.03915 7250.0 55.018391 20562.0 65.028137 2627.0 68.997452 38652.0 69.033798 5543.0 73.955811 3978.0 77.671791 2519.0 78.806587 2710.0 79.054497 98763.0 81.033577 4635.0 81.070297 33652.0 82.112442 3035.0 85.02845 16286.0 91.054443 33396.0 92.380363 3617.0 93.070053 45871.0 95.049133 3896.0 97.02887 8690.0 103.054047 94251.0 105.069839 459130.0 107.048912 15687.0 109.507584 3082.0 111.470062 3059.0 115.054001 39425.0 121.064713 312506.0 131.048508 21008.0 132.056366 3590.0 133.064667 83499.0 149.059647 43557.0 176.448059 4231.0 177.054489 5729122.0 177.664108 3484.0 331.720978 2837.0 339.106354 23933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123769 PEPMASS=361.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yl oxy)]chromen-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3 INCHIAUX=YUDPTGPSBJVHCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123769 SCANS=21333 50.279709 2134.0 59.621899 2080.0 65.283981 2200.0 70.035057 2839.0 78.977112 2111.0 87.475937 2643.0 108.899681 2294.0 183.199493 2479.0 199.036545 36154.0 211.006027 4342.0 268.263916 2482.0 282.085907 2298.0 361.088745 660291.0 379.097809 3316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123770 PEPMASS=373.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-methyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yl oxy)]chromen-2-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12 INCHI=InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3 INCHIAUX=YUDPTGPSBJVHCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123770 SCANS=21334 57.075809 2182.0 59.14571 2101.0 59.148998 2327.0 63.958229 2425.0 66.750961 2568.0 68.800697 2610.0 73.96064 2499.0 146.961014 21770.0 159.532196 2798.0 174.955811 5536.0 175.040085 172344.0 208.444138 11676.0 210.525406 2277.0 217.722839 2364.0 304.915253 5490.0 350.361145 2947.0 373.068085 3988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123771 PEPMASS=423.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6559-91-7 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 INCHIAUX=YVCVYCSAAZQOJI-JHQYFNNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123771 SCANS=21335 66.746201 2431.0 112.216087 2832.0 113.704727 2572.0 118.660851 3865.0 119.729347 2953.0 150.394989 3043.0 204.949539 2904.0 232.146011 2901.0 423.103943 2488336.0 441.112946 3599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123772 PEPMASS=401.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6559-91-7 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 INCHIAUX=YVCVYCSAAZQOJI-JHQYFNNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123772 SCANS=21336 53.0392 3467.0 53.47364 2401.0 59.963169 2834.0 66.900581 2966.0 71.887703 2984.0 73.950958 3326.0 92.375999 3938.0 99.841293 2771.0 103.054176 22203.0 104.285881 4487.0 115.053787 30295.0 117.06987 12020.0 118.654953 3151.0 127.05452 14232.0 128.061966 20584.0 129.069748 64694.0 130.560913 2829.0 143.048935 12172.0 145.064804 23803.0 155.048904 44950.0 155.070206 2955.0 167.620209 2941.0 173.059494 14567.0 185.059464 2591208.0 188.046448 3096.0 189.055038 4105.0 199.037506 85319.0 201.053421 3597.0 229.049149 271018.0 247.059372 76070.0 299.692322 2955.0 361.282288 3152.0 383.110596 6123.0 401.117371 12608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123773 PEPMASS=445.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6559-91-7 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 INCHIAUX=YVCVYCSAAZQOJI-JHQYFNNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123773 SCANS=21337 55.232639 2264.0 56.087681 2453.0 72.788582 2274.0 76.444679 2340.0 83.768349 2385.0 83.971497 2643.0 112.332733 2597.0 118.4254 2714.0 211.461685 2479.0 230.230118 2536.0 264.312439 2450.0 286.487213 2841.0 369.063324 14396.0 384.086517 2443.0 399.108032 30869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123774 PEPMASS=399.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6559-91-7 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1 INCHIAUX=YVCVYCSAAZQOJI-JHQYFNNDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123774 SCANS=21338 68.48455 2603.0 73.959007 2937.0 82.405502 3505.0 95.01384 35631.0 109.029694 11791.0 111.008781 5308.0 121.029419 4279.0 123.008972 31640.0 124.01683 19233.0 125.024323 27982.0 128.831802 2906.0 137.024292 12788.0 138.031921 4071.0 149.024078 5012.0 153.018814 5213.0 158.037582 4742.0 159.045013 14175.0 171.045639 10610.0 173.060989 3657.0 179.050079 11154.0 185.061707 5385.0 187.039902 16179.0 189.055771 3222.0 193.065567 12250.0 195.045685 4976.0 195.080048 3478.0 199.039902 11293.0 201.056137 26316.0 207.045364 4181.0 209.060059 12117.0 211.040283 6138.0 211.07692 4473.0 213.054916 3289.0 221.060822 27761.0 222.068253 3396.0 223.076645 15719.0 225.056107 11133.0 227.034241 10740.0 227.071426 3635.0 235.039719 6496.0 237.05603 11736.0 238.063766 3182.0 239.035416 13877.0 239.070633 11913.0 241.05127 10737.0 241.085876 5126.0 249.055695 74392.0 250.064728 4527.0 251.071304 15121.0 253.050995 19806.0 254.060471 2945.0 255.030396 34054.0 257.045868 5203.0 261.055786 4947.0 263.035767 3406.0 265.050385 5401.0 266.058258 3953.0 267.032898 4650.0 267.066833 16387.0 268.03894 6324.0 268.071503 4891.0 269.047729 2770.0 269.082031 11740.0 277.050079 47709.0 278.058319 6092.0 279.065216 26790.0 281.045898 13947.0 282.053772 18144.0 283.025604 22748.0 284.032562 2928.0 285.039001 10260.0 292.038483 4785.0 293.047241 25957.0 294.053253 12990.0 295.061371 19493.0 296.070435 6648.0 297.042786 4885.0 297.075989 35671.0 298.047455 25404.0 305.047302 6160.0 307.061249 5709.0 309.041168 4045.0 310.047058 22246.0 313.071442 19103.0 321.041168 26662.0 323.056519 75143.0 324.065491 5195.0 325.071381 48972.0 325.109192 4240.0 340.094574 12506.0 341.066864 29256.0 349.035156 16096.0 351.049713 30818.0 369.006134 4810.0 369.061462 353120.0 384.085266 353923.0 399.108673 770846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123775 PEPMASS=426.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(11-4-3-9(20)5-12(11)21)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=YYEOWTIAYGGWBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123775 SCANS=21339 55.018269 6706.0 67.01799 19292.0 70.686798 2822.0 75.656212 3435.0 83.012589 7014.0 91.338158 2797.0 92.373833 3681.0 94.473297 3235.0 95.012482 3816.0 97.028267 4417.0 101.023148 6409.0 104.282784 3365.0 124.015343 12865.0 128.062042 3726.0 128.560791 3201.0 134.840927 2947.0 144.056488 4332.0 158.975708 28308.0 162.022964 4632.0 163.030991 4208.0 165.009827 15492.0 166.989517 4168.0 170.975449 5174.0 172.954941 20647.0 179.026566 3918.0 182.9758 23248.0 184.050568 4995.0 186.971619 5275.0 189.009277 3890.0 191.025055 11373.0 193.004684 32443.0 196.991211 5059.0 197.986313 5934.0 198.970673 19530.0 207.020676 50930.0 207.9702 3535.0 208.990723 4182.0 218.013 41659.0 219.020279 14046.0 220.023605 4511.0 224.986862 26768.0 230.057037 5229.0 230.54715 3311.0 235.015106 115001.0 238.033813 18676.0 247.015472 36187.0 252.981216 14654.0 253.988983 23704.0 256.015015 19799.0 262.001953 5014.0 263.01001 1211774.0 263.965363 3071.0 264.018097 125970.0 264.993073 6478.0 265.025543 192422.0 266.999908 3988.0 271.972168 11116.0 274.027374 4487.0 280.976379 5787.0 284.011597 3597.0 285.016815 3746.0 289.983185 13420.0 291.993958 5875.0 294.991821 31258.0 298.986145 62355.0 299.994476 60150.0 302.020844 82590.0 310.98349 4244.0 319.986359 25517.0 322.00238 3398.0 322.987 3867.0 330.015442 41199.0 335.982513 58170.0 336.98999 12947.0 337.996002 4891.0 338.981689 38111.0 340.012512 83665.0 364.985474 18197.0 365.992096 463465.0 366.977875 4194.0 381.026398 11016.0 382.994049 57195.0 384.00238 170762.0 426.049408 479571.0 430.220032 3160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123776 PEPMASS=424.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)15-14(11-4-3-9(20)5-12(11)21)17-16(28-18(15)22)13(24)6-10(7-23)27-17/h3-6,8,14,23H,7,22H2,1-2H3 INCHIAUX=YYEOWTIAYGGWBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123776 SCANS=21340 56.125191 2517.0 62.904171 2320.0 62.94516 2277.0 65.998108 314094.0 73.114723 2212.0 76.332649 2299.0 77.56958 2422.0 88.626541 2173.0 91.985336 2584.0 104.29911 3207.0 117.451988 2267.0 126.055969 194591.0 141.019257 22471.0 220.660355 2487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123777 PEPMASS=368.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11ClFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=HJLIMLLHJLEYOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123777 SCANS=21341 57.045151 19086.0 58.99535 15017.0 84.985527 39730.0 106.039757 8388.0 107.023911 8062.0 108.055527 27627.0 110.034943 7595.0 111.042686 13438.0 122.039673 22783.0 123.047577 60711.0 124.050453 32585.0 125.016663 14151.0 126.001488 3938.0 126.012154 6802.0 126.311867 3137.0 133.050735 19851.0 134.034836 8129.0 135.945328 3077.0 137.045624 158196.0 138.011078 3745.0 139.99118 69902.0 140.027542 6565.0 145.008926 13325.0 149.045578 188996.0 149.059204 6612.0 150.012085 5459.0 150.053436 254469.0 150.996048 58664.0 151.042664 147338.0 151.061218 562569.0 152.027298 19685.0 153.022537 26166.0 154.007095 21979.0 156.000473 7538.0 158.01651 174970.0 161.045242 37910.0 162.053406 148466.0 163.061142 229513.0 163.076767 7604.0 168.0224 143749.0 169.008148 29811.0 170.037994 26401.0 177.022583 25558.0 179.056107 8017.0 181.017593 1613249.0 182.025543 52060.0 183.033173 32235.0 183.995605 27002.0 186.03302 17935.0 195.033264 3979416.0 213.044037 39020.0 222.044189 27811.0 223.028061 4517993.0 235.826553 3551.0 236.059891 40044.0 350.026154 18737.0 368.037018 192845.0 368.090393 6198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123778 PEPMASS=366.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11ClFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=HJLIMLLHJLEYOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123778 SCANS=21342 57.97514 44916.0 65.997887 5682.0 66.749924 2967.0 70.140427 2663.0 79.029823 34675.0 97.805344 2716.0 103.919159 4416.0 104.295753 4238.0 106.040466 18079.0 109.261559 2913.0 119.064056 2913.0 121.301361 2798.0 122.035927 6605.0 122.989647 5913.0 125.017403 9188.0 134.023132 30625.0 135.030624 5746.0 136.227402 3639.0 137.004608 10807.0 138.000916 3855.0 138.012787 109884.0 147.031143 22678.0 149.046478 232038.0 151.991669 3399.0 152.028412 42073.0 165.026138 3140.0 165.040878 22945.0 165.994797 4653.0 168.996399 15622.0 174.956329 5735.0 179.003082 137834.0 179.992905 40403.0 180.010742 548433.0 181.018707 672709.0 182.988922 111924.0 187.97435 26941.0 193.018784 51413.0 195.034286 114333.0 195.962769 3766.0 200.718979 3255.0 215.968979 113125.0 221.01355 66827.0 229.916351 2746.0 234.011124 16390.0 244.224686 2745.0 249.035278 19660.0 256.025635 2826.0 276.010864 5278.0 277.018402 20463.0 283.39328 2640.0 292.040588 200681.0 308.015778 3339.0 323.016174 5839.0 366.023224 341285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123779 PEPMASS=390.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11ClFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=HJLIMLLHJLEYOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123779 SCANS=21343 73.954567 2787.0 92.379257 3323.0 104.287872 2739.0 153.411102 2972.0 157.9767 2720.0 168.431931 2736.0 172.929153 3090.0 204.007721 11969.0 238.948456 2916.0 252.134415 2368.0 286.303192 2444.0 390.019104 1510438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123780 PEPMASS=733.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(F)c(Cl)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11ClFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-7-2-3-9(16)8(15)4-7/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=HJLIMLLHJLEYOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123780 SCANS=21344 62.05669 2639.0 73.965141 3050.0 74.357224 3256.0 98.13044 3256.0 104.301613 3778.0 124.071564 3122.0 136.232468 4153.0 149.046982 18561.0 153.185043 3004.0 179.002945 5652.0 179.993408 5293.0 180.011002 39230.0 181.018707 50778.0 182.989349 12504.0 195.034439 6273.0 203.205627 3261.0 215.969391 3913.0 221.014206 4568.0 292.040649 19778.0 321.9021 4030.0 366.023224 103832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123781 PEPMASS=430.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl}methylene)-3,4-dihydro naphthalen-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1 INCHI=InChI=1S/C26H23NO5/c1-17-13-22(10-11-24(17)27(29)30)32-16-21-15-18(7-12-25(21)31-2)14-20-9-8-19-5-3-4-6-23(19)26(20)28/h3-7,10-15H,8-9,16H2,1-2H3/b20-14+ INCHIAUX=KKRCBYMADURPBY-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123781 SCANS=21345 62.655571 2858.0 69.033722 6518.0 79.054367 38212.0 85.946983 3792.0 90.976318 4196.0 91.048393 4726.0 91.05426 71136.0 93.069557 4246.0 97.394791 2913.0 103.054207 39331.0 104.287331 3836.0 105.069832 164208.0 107.466408 2373.0 109.064423 4306.0 115.054253 43979.0 117.069748 52407.0 119.049103 16431.0 121.064651 42433.0 128.061966 4193.0 129.069611 25263.0 131.048279 6081.0 133.064697 81529.0 134.072235 18272.0 136.212845 2942.0 136.709442 3184.0 141.069427 30246.0 143.048721 6155.0 144.056641 12458.0 145.063995 20808.0 146.07254 3042.0 147.080383 4301.0 147.647552 3079.0 149.059387 17055.0 151.025757 5191.0 151.074799 15112.0 155.048996 13318.0 157.064301 19538.0 159.080109 42191.0 165.069489 6905.0 166.049118 6154.0 167.084488 4566.0 169.06546 4310.0 170.072571 17069.0 178.077255 19339.0 179.085159 20437.0 181.064743 6625.0 189.069916 12814.0 190.077301 20032.0 191.085266 44865.0 192.092819 14365.0 193.101273 12791.0 202.077744 36117.0 203.085312 102197.0 204.093231 169492.0 205.101288 28475.0 206.107834 5774.0 207.07991 25494.0 215.085037 42554.0 216.092987 61142.0 217.101288 38781.0 218.072021 19325.0 218.109711 10740.0 219.081314 21886.0 219.117401 27061.0 220.089035 4945.0 221.096802 9665.0 221.133423 6980.0 223.110413 4658.0 227.085251 18651.0 228.092865 48651.0 229.10083 207984.0 231.080338 52825.0 231.116165 43432.0 232.087906 122273.0 233.094971 20366.0 234.103745 42635.0 235.11113 6803.0 241.09967 4830.0 244.087494 27345.0 245.095551 48121.0 246.103683 46772.0 247.111313 1053840.0 249.127167 53128.0 250.130188 3263.0 259.111206 41045.0 261.090424 12055.0 262.098389 77725.0 277.121857 1826889.0 454.328522 3158.0 619.75415 3146.0 757.291138 3548.0 801.785645 3339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123782 PEPMASS=452.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl}methylene)-3,4-dihydro naphthalen-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2CCc3ccccc3C2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1 INCHI=InChI=1S/C26H23NO5/c1-17-13-22(10-11-24(17)27(29)30)32-16-21-15-18(7-12-25(21)31-2)14-20-9-8-19-5-3-4-6-23(19)26(20)28/h3-7,10-15H,8-9,16H2,1-2H3/b20-14+ INCHIAUX=KKRCBYMADURPBY-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123782 SCANS=21346 50.47459 2565.0 52.834999 2467.0 59.881279 2503.0 62.564072 2692.0 76.199089 3016.0 91.054329 21495.0 103.054688 3230.0 104.284409 3007.0 105.069969 30640.0 115.053993 7090.0 117.069778 6379.0 119.0495 4399.0 121.064522 11130.0 129.069672 3893.0 133.064941 6688.0 144.057571 3271.0 155.048889 3618.0 159.080048 6532.0 178.078354 5506.0 191.085236 13558.0 202.078079 11868.0 203.085693 31455.0 204.093246 45828.0 205.099686 4652.0 207.080231 10505.0 215.086197 11093.0 216.09314 11974.0 217.10112 11690.0 218.071335 4694.0 219.080643 5531.0 219.117111 4377.0 228.09285 6095.0 229.100861 31723.0 231.079575 13237.0 231.114899 3533.0 232.087982 24022.0 234.102936 6133.0 245.095718 6050.0 246.103546 6686.0 247.111282 228130.0 253.308868 3572.0 259.111298 3504.0 262.098145 17841.0 277.121643 77255.0 287.103516 6471.0 299.104553 3518.0 315.098511 16670.0 332.102051 6189.0 406.152985 190377.0 435.142609 36126.0 452.146027 2357827.0 464.853668 2969.0 465.110962 3947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123783 PEPMASS=654.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bromocriptine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(N=C(O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123783 SCANS=21347 92.374023 5942.0 96.044456 7461.0 96.080673 33537.0 97.064659 6502.0 98.059898 11526.0 104.690872 5745.0 110.059891 7437.0 111.091164 5755.0 113.070473 8431.0 116.070549 14547.0 124.075417 39060.0 124.1119 34882.0 125.071327 11687.0 136.209869 9141.0 138.054535 27889.0 138.127258 13539.0 142.086685 8265.0 152.071625 107335.0 153.06987 22132.0 153.138321 297053.0 154.065384 31818.0 154.585403 6285.0 155.073288 8056.0 155.154922 5840.0 163.122803 7063.0 166.065079 7421.0 166.123138 7546.0 167.072357 70523.0 167.086456 6916.0 168.080353 11889.0 178.064911 219992.0 178.080765 10722.0 179.072952 234863.0 180.080414 125970.0 181.076614 13199.0 181.089493 105161.0 181.133347 409836.0 182.060165 11979.0 183.148941 24650.0 184.051575 71827.0 190.064896 145416.0 191.072678 446134.0 192.062759 12259.0 192.080902 246668.0 193.089508 146757.0 194.097977 13375.0 195.091537 27875.0 196.098679 168434.0 204.080246 9595.0 205.074158 75232.0 206.060211 1511824.0 206.083359 171743.0 207.067795 5103808.0 207.091339 1395729.0 207.976562 45505.0 208.075439 41408.0 208.09816 13304.0 209.106781 12597.0 209.128204 167001.0 211.14389 394793.0 212.046295 14472.0 219.067871 50273.0 219.091736 32876.0 220.077637 14305.0 220.099518 141351.0 221.086746 29409.0 221.107086 1571141.0 222.114868 1875083.0 223.086136 318286.0 223.121964 46319.0 224.093979 803347.0 231.974854 129993.0 233.990616 23242.0 234.078903 7813.0 235.086029 28452.0 236.094467 23727.0 242.98056 10075.0 244.983231 242828.0 245.991318 94973.0 249.102692 53321.0 250.10939 12025.0 255.974579 171193.0 256.981171 11820.0 257.105408 10432.0 257.990875 2041338.0 258.97467 33332.0 259.001892 92474.0 259.992706 111261.0 260.13147 11063.0 261.002472 24951.0 261.10141 9782.0 266.129028 79112.0 267.135864 40565.0 268.983154 288919.0 269.990906 444349.0 270.994995 99290.0 272.0065 219234.0 274.010132 10128.0 275.017334 808105.0 275.117737 23121.0 276.12439 26218.0 282.986603 32461.0 283.965546 63318.0 283.996765 35378.0 285.004089 241676.0 285.985748 1177995.0 286.012329 335364.0 286.987732 50660.0 287.02179 28679.0 291.139343 11409.0 291.169861 594623.0 297.983673 40200.0 298.017456 57585.0 299.017426 877937.0 299.990692 9819.0 300.02597 66595.0 301.032928 3573097.0 302.041016 123925.0 303.012177 1896265.0 303.995209 14080.0 304.122467 11102.0 308.197327 13856.0 310.022888 32107.0 311.989777 35302.0 312.996521 26323.0 313.032928 9703.0 315.01181 113592.0 322.010468 23526.0 327.011078 10900.0 327.04834 112499.0 329.028015 173504.0 331.031525 83459.0 337.033447 36747.0 339.048553 78317.0 340.018982 7608.0 345.047668 26298.0 346.054352 4786771.0 355.002228 6573.0 355.043243 427349.0 373.053802 36821.0 383.038239 1058457.0 398.086578 61091.0 426.080383 1012492.0 513.250427 33113.0 556.291382 269006.0 557.301025 43715.0 593.17395 98719.0 608.219849 50371.0 611.184692 81125.0 618.203857 7836.0 636.217163 1800187.0 654.227783 8405915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123784 PEPMASS=652.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bromocriptine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(N=C(O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123784 SCANS=21348 93.471077 3440.0 94.066093 7282.0 96.04525 6704.0 104.280182 3684.0 109.040718 4398.0 112.003761 4907.0 112.076599 9118.0 114.055901 1560434.0 115.040367 3928.0 118.649017 3771.0 121.039787 4383.0 124.063766 27932.0 128.072327 4843.0 138.079865 15782.0 139.051285 23068.0 140.071747 29870.0 157.970627 4136.0 165.066803 20929.0 165.139694 17473.0 169.187347 3479.0 181.134537 33481.0 183.150284 5787.0 207.113495 5721.0 209.12941 1209376.0 210.111618 3697.0 212.970734 3763.0 219.534195 4028.0 227.139938 180137.0 235.108856 4469.0 243.97644 7424.0 253.118179 5577.0 256.983124 25830.0 257.986053 155848.0 271.995331 18021.0 273.003143 356251.0 280.203796 16454.0 282.988586 7193.0 285.003448 91852.0 286.011444 9391.0 298.982483 5276.0 299.019531 5820.0 299.990143 4858.0 300.027985 4475.0 300.997681 348982.0 301.034485 113294.0 307.166718 71155.0 312.693512 4385.0 324.19278 1777942.0 326.029724 5836.0 327.014557 8556.0 328.008087 7400.0 329.015991 77910.0 344.040192 928829.0 350.172943 5941.0 351.179749 81774.0 413.234528 6951.0 424.065826 37839.0 442.076691 19358.0 480.726898 4112.0 493.15921 28885.0 537.150696 80123.0 572.28656 79219.0 621.169983 30558.0 652.214539 397210.0 933.022949 4003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123785 PEPMASS=327.618 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bromocriptine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(N=C(O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123785 SCANS=21349 52.590221 2535.0 70.065536 862709.0 71.04953 19778.0 71.068939 11639.0 72.044777 29794.0 75.088707 2763.0 77.879219 2472.0 79.757797 2831.0 86.096649 248012.0 92.377808 3363.0 98.060081 71083.0 98.984299 23490.0 110.059929 3397.0 114.091469 49846.0 116.070686 10791.0 118.651871 3387.0 127.086594 11739.0 133.233826 3077.0 136.188034 3342.0 136.209671 3469.0 138.127808 69197.0 154.074081 5809.0 155.154297 13253.0 157.298386 3340.0 165.139282 3244.0 166.123093 6975.0 167.07193 5516.0 167.153656 4909.0 168.080505 3878.0 174.990829 3011.0 178.06514 16281.0 179.073547 17625.0 180.08078 17918.0 181.088989 6025.0 183.149261 76825.0 184.053802 2912.0 184.133163 3857.0 190.06543 6806.0 191.073135 24480.0 192.080536 23686.0 193.089157 5966.0 194.117706 11002.0 195.092331 4502.0 196.100006 12577.0 205.076035 5196.0 206.060318 66980.0 206.083954 17220.0 207.067978 230999.0 207.091827 119593.0 208.072037 14396.0 208.094437 10468.0 209.128189 6870.0 211.143982 1107487.0 212.147247 55177.0 219.067612 4840.0 220.09996 3027.0 221.106995 137477.0 222.11467 112247.0 223.087021 22952.0 223.119293 5360.0 224.093857 53257.0 231.975235 5744.0 235.086166 5322.0 236.097855 3057.0 236.750626 3101.0 244.982361 5203.0 245.990463 4702.0 249.101822 6671.0 255.975174 5409.0 257.991028 135500.0 258.997192 8704.0 259.99585 17581.0 266.128387 46345.0 267.135559 6187.0 269.990723 33324.0 270.993958 3418.0 272.006409 6716.0 275.017761 47657.0 281.18634 3337.0 285.003876 20913.0 285.981537 64100.0 286.011932 19758.0 287.652893 23823.0 297.985077 6602.0 299.017029 11043.0 300.994507 6782.0 301.03302 175161.0 302.03717 7132.0 303.012421 130241.0 304.015564 4723.0 309.180084 94578.0 310.18512 4043.0 315.012756 14767.0 327.617462 567004.0 328.118805 105157.0 328.159973 5458.0 329.027313 27396.0 331.030609 4491.0 346.054413 648389.0 347.058411 57296.0 355.044159 3565.0 383.039368 3820.0 383.821686 3015.0 416.096863 18781.0 459.251984 3308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123786 PEPMASS=688.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bromocriptine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1C(=O)N2CCCC2C2(O)OC(N=C(O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12 INCHI=InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1 INCHIAUX=OZVBMTJYIDMWIL-AYFBDAFISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123786 SCANS=21350 104.283958 3652.0 114.056023 186196.0 114.065071 6093.0 140.071609 3632.0 157.971909 4061.0 179.648849 3194.0 209.129623 155486.0 227.140503 22098.0 257.984772 16517.0 263.992767 3479.0 273.003571 47064.0 274.961243 3727.0 285.004181 5520.0 300.997864 49345.0 301.034943 18757.0 307.16626 7730.0 324.192688 288395.0 329.01532 13393.0 343.994965 6575.0 344.040466 136872.0 351.179626 14334.0 399.068573 3747.0 424.068085 4277.0 457.710602 3466.0 482.619781 3840.0 537.15332 3782.0 572.285156 10789.0 573.024231 3555.0 652.214905 145584.0 1008.91156 3563.0 1014.225525 3422.0 1204.035278 3702.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123787 PEPMASS=551.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4-trihydro- 5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(Br)c(O)c(OC)c2)cc1OC INCHI=InChI=1S/C28H27BrN2O5/c1-34-23-9-8-15(13-24(23)35-2)16-11-21-26(22(32)12-16)27(31-20-7-5-4-6-19(20)30-21)17-10-18(29)28(33)25(14-17)36-3/h4-10,13-14,16,27,30-31,33H,11-12H2,1-3H3 INCHIAUX=AYQMENXVDLFJKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123787 SCANS=21351 50.616291 3805.0 65.03891 9691.0 67.033623 3830.0 79.054237 4906.0 91.054413 6964.0 92.049553 71110.0 102.046738 5057.0 103.054314 10127.0 107.048859 8259.0 108.057198 5827.0 116.049171 24709.0 117.057373 7574.0 118.894943 3659.0 119.050819 6733.0 119.060043 60043.0 120.056381 3988.0 121.064293 4797.0 124.051483 9882.0 128.062057 7216.0 129.044189 7708.0 130.041504 17195.0 130.065063 365985.0 131.05986 6151.0 132.057114 8282.0 132.067902 8079.0 133.028778 4638.0 133.075867 539496.0 135.043732 24011.0 136.052292 5590.0 136.201126 4860.0 137.059814 18082.0 139.07486 32614.0 140.049759 18932.0 142.052673 9367.0 143.060394 6802.0 145.052734 4051.0 146.083603 4730.0 147.04332 8256.0 147.055222 19288.0 148.051819 40286.0 149.059479 8564.0 151.074982 112146.0 155.060608 16527.0 156.067993 203454.0 156.079376 10644.0 157.075897 2315334.0 158.083801 43517.0 159.091599 24482.0 160.03862 6234.0 160.052399 9921.0 161.023483 4979.0 162.07782 5024.0 163.074921 97708.0 166.065125 164589.0 167.073151 64167.0 169.076065 8949.0 170.059753 21697.0 170.083755 27888.0 171.091339 21423.0 172.099335 208527.0 173.070236 15586.0 175.038895 6246.0 175.074478 14124.0 176.046112 75472.0 177.066391 5754.0 182.083588 161020.0 183.091537 1122891.0 184.061905 85297.0 185.07074 2343421.0 187.086487 6006.0 190.073639 32741.0 191.070038 207697.0 193.076721 5972.0 194.06012 23481.0 196.062897 26230.0 197.071335 46511.0 198.078384 89315.0 199.086411 100131.0 210.078751 47430.0 211.086304 1682729.0 214.970963 17083.0 216.147263 4700.0 222.938507 5878.0 231.091675 5113.0 237.101471 7721.0 245.107758 27686.0 246.115097 19603.0 247.086411 18940.0 247.1203 6229.0 248.09436 16735.0 249.101578 15692.0 251.079941 5780.0 254.966766 5636.0 257.106659 17385.0 259.121796 7668.0 261.102112 8656.0 263.117493 15419.0 264.087006 4902.0 265.096069 57201.0 273.100952 30041.0 274.109741 162060.0 274.142334 7778.0 275.082458 7656.0 275.115479 8243.0 276.090668 7900.0 277.097687 6148.0 278.966187 5152.0 279.113312 7835.0 281.129517 8594.0 283.096893 6544.0 283.391571 4994.0 285.102264 5087.0 286.112152 5287.0 287.08606 4384.0 287.117126 40712.0 289.096344 15619.0 289.131226 6540.0 291.111877 75345.0 292.083405 27904.0 293.093414 7537.0 299.118774 7504.0 301.09726 7347.0 302.10437 6347.0 303.112976 27278.0 304.091858 14685.0 304.124695 7149.0 305.091492 9859.0 305.127411 189909.0 307.105957 25438.0 307.144836 21399.0 315.112488 52342.0 316.122223 99050.0 317.127991 50960.0 318.107513 6778.0 319.10675 70814.0 323.139343 8622.0 328.992371 17589.0 331.146271 5502.0 333.122711 923171.0 334.128754 42732.0 347.472321 7677.0 349.153961 6614021.0 350.157898 7110.0 350.850647 6287.0 355.007446 17904.0 371.000031 37049.0 387.031708 9227.0 419.048584 21216.0 471.193298 9351.0 533.088745 4366.0 551.115845 404697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123788 PEPMASS=549.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4-trihydro- 5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(Br)c(O)c(OC)c2)cc1OC INCHI=InChI=1S/C28H27BrN2O5/c1-34-23-9-8-15(13-24(23)35-2)16-11-21-26(22(32)12-16)27(31-20-7-5-4-6-19(20)30-21)17-10-18(29)28(33)25(14-17)36-3/h4-10,13-14,16,27,30-31,33H,11-12H2,1-3H3 INCHIAUX=AYQMENXVDLFJKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123788 SCANS=21352 57.525261 2827.0 64.969139 2935.0 73.963638 2971.0 78.918663 290303.0 80.916733 5516.0 88.579033 2580.0 104.300087 2711.0 113.010536 2372.0 131.061768 19550.0 157.990646 3819.0 185.932007 3975.0 186.941193 3447.0 211.948074 17923.0 226.970642 3121.0 321.677856 3106.0 379.633423 2666.0 514.093811 2682.0 531.092773 14431.0 549.104065 138816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123789 PEPMASS=595.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4-trihydro- 5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(Br)c(O)c(OC)c2)cc1OC INCHI=InChI=1S/C28H27BrN2O5/c1-34-23-9-8-15(13-24(23)35-2)16-11-21-26(22(32)12-16)27(31-20-7-5-4-6-19(20)30-21)17-10-18(29)28(33)25(14-17)36-3/h4-10,13-14,16,27,30-31,33H,11-12H2,1-3H3 INCHIAUX=AYQMENXVDLFJKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123789 SCANS=21353 62.067101 2752.0 66.750053 2879.0 78.918663 197723.0 81.574722 2567.0 85.390488 3089.0 92.387749 3063.0 125.109352 2866.0 131.061234 16629.0 136.224838 3238.0 184.279037 3010.0 190.625824 2993.0 211.9478 15124.0 233.072479 3355.0 317.868652 2779.0 329.613556 2776.0 356.950562 2600.0 531.094788 3420.0 535.994568 2809.0 549.103943 138484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123790 PEPMASS=573.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-11-(3-bromo-4-hydroxy-5-methoxyphenyl)-2,3,4-trihydro- 5H,10H,11H-benzo[b]benzo[2,1-f]1,4-diazepin-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2cc(Br)c(O)c(OC)c2)cc1OC INCHI=InChI=1S/C28H27BrN2O5/c1-34-23-9-8-15(13-24(23)35-2)16-11-21-26(22(32)12-16)27(31-20-7-5-4-6-19(20)30-21)17-10-18(29)28(33)25(14-17)36-3/h4-10,13-14,16,27,30-31,33H,11-12H2,1-3H3 INCHIAUX=AYQMENXVDLFJKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123790 SCANS=21354 56.173828 2700.0 66.059158 2557.0 80.254784 3279.0 92.36264 3332.0 104.270477 3541.0 112.489502 2899.0 118.823174 2818.0 141.951797 2652.0 157.942963 2770.0 165.857483 2625.0 184.603104 2990.0 310.627533 3050.0 322.517456 2841.0 452.673218 3782.0 498.454987 3002.0 573.099182 346136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123791 PEPMASS=437.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Picropodophyllin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-HAEOHBJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123791 SCANS=21355 61.468941 2296.0 65.946548 2241.0 82.401932 3420.0 119.834892 3047.0 153.518494 2439.0 185.39769 2777.0 251.98024 2604.0 304.249451 2785.0 422.093628 3687.0 437.119904 1926830.0 447.363434 3057.0 455.130463 84721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123792 PEPMASS=459.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Picropodophyllin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-HAEOHBJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123792 SCANS=21356 56.846161 2582.0 82.410477 3080.0 132.719482 2588.0 132.867889 2293.0 142.131363 2291.0 164.319687 2569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123793 PEPMASS=397.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Picropodophyllin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-HAEOHBJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123793 SCANS=21357 53.011929 2960.0 56.17522 3191.0 57.034 4130.0 66.743927 3446.0 85.028633 83906.0 91.054283 11778.0 115.054123 25626.0 121.063904 3458.0 123.079643 4908.0 123.355186 3120.0 129.069504 19557.0 135.043915 27641.0 136.051712 31767.0 138.067764 5686.0 143.049408 25398.0 148.051559 22714.0 149.059052 4407.0 151.038696 16318.0 151.075562 5266.0 153.069733 6471.0 154.062286 7255.0 155.049118 7247.0 159.044479 4066.0 165.054855 5817.0 165.069839 3399.0 166.062256 142042.0 167.069382 7115.0 169.085709 28235.0 171.044052 5442.0 173.059372 28062.0 181.064835 23272.0 181.08551 103571.0 185.059479 141887.0 186.0672 21774.0 187.074341 5168.0 197.058914 6810.0 199.038345 13628.0 201.054474 15438.0 203.085556 6582.0 207.080734 5429.0 209.060196 28818.0 210.06749 6484.0 211.075348 40442.0 212.047745 3474.0 213.053391 4053.0 219.080124 21034.0 220.088333 4604.0 221.095963 17928.0 222.0681 12866.0 223.074493 6096.0 224.046432 65530.0 225.054779 23203.0 229.049072 152014.0 231.063217 4388.0 231.101089 14841.0 233.059525 4342.0 233.096619 10529.0 234.067215 5439.0 235.075516 28374.0 237.054184 64339.0 238.062439 26487.0 239.069931 674048.0 240.041718 6945.0 240.078156 4682.0 246.067902 5567.0 247.073914 23984.0 248.080765 5194.0 249.054901 14054.0 249.090042 42731.0 250.062668 5848.0 252.046814 4638.0 252.07814 43176.0 253.050629 6250.0 253.085464 32528.0 255.064713 86326.0 255.100433 18736.0 259.073761 4876.0 261.055267 3318.0 261.090393 12896.0 262.062347 7416.0 262.097351 4625.0 263.069977 98211.0 263.102509 6650.0 264.078094 31265.0 265.053375 4803.0 265.084869 29179.0 266.057434 7550.0 267.064819 961797.0 268.041534 3187.0 268.07196 17241.0 269.044098 14275.0 269.079437 5865.0 275.06839 35467.0 276.078186 7731.0 277.049072 13442.0 277.085266 46755.0 278.057159 6534.0 278.092682 6008.0 279.066162 5022.0 279.099518 38095.0 280.071289 4126.0 282.088165 1587515.0 283.059509 224430.0 283.095551 43126.0 289.085449 22807.0 290.058685 5064.0 290.093079 14554.0 291.064545 66741.0 291.100739 21668.0 292.071869 30225.0 292.108337 13272.0 293.043457 13041.0 293.079926 30830.0 295.095825 19176.0 298.082733 138394.0 305.081238 31235.0 306.088593 5207.0 307.095764 51534.0 308.06662 23447.0 308.104767 21045.0 309.077423 12294.0 313.106415 1636814.0 319.095459 5124.0 320.103241 15191.0 321.072601 15965.0 321.112274 12697.0 322.119171 56243.0 323.091644 32112.0 324.098907 27114.0 333.073792 6274.0 337.11026 5382.0 338.114349 80731.0 339.122009 46624.0 348.098083 4713.0 351.123718 23172.0 353.138275 72141.0 364.091705 5133.0 365.102203 6258.0 379.116364 57777.0 397.12735 339903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123794 PEPMASS=449.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Picropodophyllin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC INCHI=InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19+,20-/m0/s1 INCHIAUX=YJGVMLPVUAXIQN-HAEOHBJNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123794 SCANS=21358 66.578613 2139.0 70.037033 2505.0 82.406723 3014.0 118.476143 2528.0 135.045319 10489.0 166.142853 2614.0 244.839767 2295.0 449.104584 2757.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123795 PEPMASS=577.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1715881 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2OC(COc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)41-27-25(36)23(34)21(32)18(40-27)9-37-13-6-14(29)19-15(30)8-16(39-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21+,22+,23+,24+,25-,26-,27?/m0/s1 INCHIAUX=OSALJKGRZUMQLL-LNAFANPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123795 SCANS=21359 56.5835 3987.0 60.541882 4733.0 63.02359 150983.0 65.002853 69392.0 83.013527 8526.0 89.002853 5353.0 92.382683 5109.0 93.034561 29631.0 105.034439 23076.0 107.013847 169631.0 117.034576 326088.0 121.029823 16313.0 124.907303 3441.0 133.029465 4892.0 135.045258 19683.0 136.221237 4871.0 146.961273 18337.0 147.009674 5059.0 148.017685 6054.0 149.024323 111686.0 151.003799 101101.0 155.050705 8244.0 157.065765 20745.0 159.04512 142802.0 161.02449 101390.0 169.066132 57040.0 171.045761 16462.0 172.048828 3947.0 173.060913 4047.0 174.95665 14011.0 180.057922 21648.0 181.066208 52049.0 182.038315 5212.0 183.044952 89806.0 192.235504 4531.0 195.045914 18047.0 196.053131 35619.0 197.060883 99732.0 199.040253 23617.0 200.046616 4253.0 201.056198 74904.0 203.035126 16073.0 210.032303 6313.0 211.040436 18645.0 212.048019 4335.0 213.056244 15010.0 224.048843 39615.0 225.055939 159411.0 227.034927 85027.0 239.035736 26106.0 240.043243 45498.0 241.050858 16479.0 253.051956 6766.0 267.029541 18598.0 267.890594 10821.0 267.918518 4614.0 268.038208 513468.0 269.045868 10831171.0 270.050598 4990.0 270.17749 6995.0 270.20993 17261.0 291.066956 6117.0 304.91507 24508.0 311.054352 30650.0 577.157043 601517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123796 PEPMASS=579.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1715881 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2OC(COc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)41-27-25(36)23(34)21(32)18(40-27)9-37-13-6-14(29)19-15(30)8-16(39-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21+,22+,23+,24+,25-,26-,27?/m0/s1 INCHIAUX=OSALJKGRZUMQLL-LNAFANPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123796 SCANS=21360 50.080742 3426.0 55.054649 3593.0 57.034012 49174.0 64.072113 3663.0 67.018227 27465.0 68.997459 8708.0 71.012817 4404.0 71.049477 259730.0 74.301666 3782.0 75.044083 7943.0 77.710411 3553.0 81.223289 3994.0 83.048943 8629.0 84.142433 3542.0 85.02858 301030.0 87.044258 6346.0 91.053993 8933.0 92.371651 3442.0 111.043343 6287.0 113.689323 3950.0 118.643967 4214.0 119.039787 5091.0 119.049019 99951.0 119.438004 3401.0 121.028214 33557.0 129.01857 3705.0 129.05452 71777.0 139.657578 4702.0 140.433533 4284.0 145.028351 34479.0 147.065018 8708.0 153.018082 288550.0 163.038483 27439.0 171.029022 71501.0 187.038757 4161.0 203.071655 11115.0 209.902512 6714.0 225.053879 25273.0 229.049088 20614.0 243.064407 18715.0 247.057465 5551.0 269.909393 5617.0 270.050903 4359.0 271.059692 8053935.0 272.216614 5808.0 433.112183 1270762.0 579.169495 17061.0 588.070923 4156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123797 PEPMASS=601.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1715881 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2OC(COc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)41-27-25(36)23(34)21(32)18(40-27)9-37-13-6-14(29)19-15(30)8-16(39-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21+,22+,23+,24+,25-,26-,27?/m0/s1 INCHIAUX=OSALJKGRZUMQLL-LNAFANPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123797 SCANS=21361 136.209061 4080.0 246.064972 3345.0 293.040771 71287.0 331.099304 105638.0 434.480072 4263.0 455.095276 19157.0 601.152283 4373347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123798 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1715881 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2OC(COc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)41-27-25(36)23(34)21(32)18(40-27)9-37-13-6-14(29)19-15(30)8-16(39-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18-,20-,21+,22+,23+,24+,25-,26-,27?/m0/s1 INCHIAUX=OSALJKGRZUMQLL-LNAFANPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123798 SCANS=21362 54.40073 3094.0 55.800861 2442.0 58.32169 2970.0 62.314919 2909.0 91.308884 2761.0 101.048157 2838.0 108.727043 3008.0 201.536636 3044.0 207.148102 2878.0 269.045502 129924.0 286.662018 2773.0 536.550964 2844.0 577.158508 29712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123799 PEPMASS=428.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C25H20FN3O3/c26-20-11-5-6-12-21(20)28-23(30)16-29-22-13-7-4-10-18(22)19(14-24(29)31)25(32)27-15-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=CDINOOVBJPABFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123799 SCANS=21363 52.216702 3468.0 56.31123 2944.0 60.540829 3219.0 64.987831 2953.0 65.998039 5337.0 90.034653 17011.0 92.0504 31258.0 102.034912 26522.0 103.92009 4667.0 104.050262 17495.0 104.292122 4065.0 108.298958 3230.0 110.041153 321414.0 115.055573 22969.0 116.050537 301469.0 118.029823 51614.0 118.066093 4618.0 128.050568 619065.0 129.058624 3743.0 129.229523 3596.0 130.066162 552314.0 131.037231 19101.0 132.045197 47708.0 138.017975 3700.0 140.050598 23478.0 141.045532 6438.0 142.029633 30074.0 142.066177 67736.0 143.0616 34148.0 144.045425 710394.0 144.080307 26102.0 145.077271 7902.0 146.024643 45315.0 146.060928 43706.0 147.044952 4293.0 148.076584 19944.0 150.036057 6563.0 155.037521 16534.0 155.061905 6784.0 156.045486 126357.0 156.067947 39756.0 157.052826 15608.0 157.97699 3770.0 158.048126 163602.0 158.061096 789628.0 159.031876 7933.0 160.040222 46218.0 161.047897 3329.0 167.061539 35465.0 169.04071 6338.0 169.077042 63727.0 172.040283 135449.0 174.056274 34640.0 176.071533 82002.0 177.820633 3934.0 182.04834 27874.0 184.040268 262076.0 186.05603 18919.0 187.051163 13562.0 190.050262 3515.0 195.955521 3478.0 200.058655 3866.0 202.051025 99972.0 206.09761 4499.0 211.375854 4388.0 220.1129 6084.0 228.030136 19871.0 229.984589 3520.0 231.092255 69041.0 232.100006 22324.0 243.092331 23369.0 245.108673 52024.0 247.089432 44695.0 247.123993 773115.0 249.102905 23615.0 257.070618 4498.0 261.103424 133400.0 263.118805 52554.0 275.082703 109309.0 277.098267 208993.0 279.113251 14204.0 291.114075 251364.0 291.884674 6934.0 293.092499 39124.0 295.088654 1146667.0 313.100403 3971.0 317.09314 220363.0 323.103577 675987.0 339.076538 14074.0 385.13501 4780.0 408.135437 109380.0 428.141479 1656127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123800 PEPMASS=474.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C25H20FN3O3/c26-20-11-5-6-12-21(20)28-23(30)16-29-22-13-7-4-10-18(22)19(14-24(29)31)25(32)27-15-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=CDINOOVBJPABFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123800 SCANS=21364 60.54549 3045.0 63.258121 2439.0 73.074127 2583.0 76.350487 2332.0 86.502541 3068.0 102.034737 2542.0 110.041077 33251.0 116.050377 21347.0 116.096916 2696.0 128.050522 41241.0 130.058594 2569.0 130.066498 40023.0 142.029968 4049.0 142.066711 3644.0 144.045486 60236.0 144.081039 4362.0 156.045929 6332.0 156.069275 4305.0 158.048248 20211.0 158.061234 75024.0 160.040405 3276.0 169.076614 4818.0 172.040237 13102.0 176.071686 11455.0 179.726532 2644.0 184.039993 27404.0 202.051041 11481.0 245.107956 3110.0 247.092499 4248.0 247.124283 33377.0 261.103363 16692.0 277.098572 17353.0 291.113159 2897.0 295.089386 34534.0 317.092163 12868.0 323.102844 30184.0 325.124084 2888.0 408.136322 4737.0 428.141449 402389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123801 PEPMASS=430.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C25H20FN3O3/c26-20-11-5-6-12-21(20)28-23(30)16-29-22-13-7-4-10-18(22)19(14-24(29)31)25(32)27-15-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=CDINOOVBJPABFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123801 SCANS=21365 65.039169 21521.0 82.028893 14960.0 82.394112 3518.0 84.075607 2827.0 86.859734 2644.0 91.054367 1476064.0 126.581818 2727.0 128.049301 6221.0 130.065674 10301.0 132.914337 3060.0 136.20546 3157.0 146.05928 3862.0 156.045181 2908.0 158.060318 3711.0 174.335709 3145.0 180.080521 71757.0 187.160934 2939.0 199.049927 13314.0 204.080627 14105.0 206.05957 14851.0 217.088303 36000.0 218.096313 209940.0 231.361496 3027.0 232.075378 24478.0 233.106689 54456.0 235.086838 5624.0 261.102539 42552.0 279.111359 20686.0 291.112274 158519.0 301.315765 3196.0 319.107178 964896.0 332.137817 13106.0 374.252533 3117.0 398.047394 3043.0 430.199585 423814.0 441.419678 3131.0 817.249573 3365.0 863.84198 3074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123802 PEPMASS=452.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccccc1F INCHI=InChI=1S/C25H20FN3O3/c26-20-11-5-6-12-21(20)28-23(30)16-29-22-13-7-4-10-18(22)19(14-24(29)31)25(32)27-15-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=CDINOOVBJPABFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123802 SCANS=21366 80.727203 2665.0 91.054543 32297.0 104.288559 3287.0 136.215988 3743.0 213.867218 3067.0 271.106781 5479.0 272.111328 5873.0 434.126862 38636.0 452.137512 2918433.0 474.1203 3404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123803 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)ccc1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123803 SCANS=21367 52.275501 38731.0 55.19455 42227.0 57.034019 90415.0 66.735046 48760.0 66.739388 43778.0 68.997849 265662.0 69.034218 395499.0 71.013428 314377.0 71.153671 43426.0 72.453743 52235.0 73.945717 56025.0 79.018639 183115.0 81.03437 972468.0 83.013657 90149.0 84.52401 44082.0 85.029289 2426915.0 86.197601 45296.0 92.371094 48529.0 95.013763 2814182.0 95.020607 100554.0 96.992729 54771.0 97.029694 65553.0 99.00869 91980.0 108.021721 16371159.0 109.029518 11058392.0 113.024513 257991.0 123.008797 2308031.0 136.196365 52361.0 153.01944 6380981.0 157.958954 56878.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123804 PEPMASS=414.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-met hyl-3-pyrrolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)ccc1O INCHI=InChI=1S/C22H23NO7/c1-5-30-16-10-12(6-8-14(16)24)19-18(21(26)22(27)23(19)2)20(25)13-7-9-15(28-3)17(11-13)29-4/h6-11,19,24,26H,5H2,1-4H3 INCHIAUX=UAOWNKXXQFQOGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123804 SCANS=21368 51.02401 2587.0 52.604851 2366.0 52.964729 2427.0 53.039181 26009.0 61.980721 2951.0 65.03907 6311.0 66.046783 18127.0 68.997437 5796.0 69.03389 4267.0 73.953903 3770.0 73.957939 3533.0 77.039162 4680.0 78.175423 3333.0 78.602577 2591.0 79.018501 3792.0 79.054604 73740.0 81.033577 4300.0 81.070122 12112.0 82.041328 4153.0 92.382339 3572.0 94.041557 39137.0 95.048927 5958.0 98.036247 12052.0 105.033417 4480.0 107.048897 12680.0 109.028618 23661.0 109.064949 39301.0 111.007553 13562.0 111.0439 3682.0 121.028191 10556.0 121.538109 2844.0 122.036423 59426.0 126.031311 38101.0 137.023346 10677.0 138.018188 20926.0 141.05455 11189.0 145.028473 12573.0 152.070694 11452.0 155.070251 63837.0 156.029678 20593.0 161.023071 23505.0 163.039825 21363.0 165.054642 2545776.0 174.055374 11621.0 180.10173 42228.0 189.018356 3022.0 191.06926 26397.0 207.028168 5979.0 217.049805 32457.0 217.705612 2921.0 235.060211 43397.0 243.065643 3525.0 248.091339 50140.0 256.952484 2993.0 259.095673 11888.0 276.086365 123269.0 287.127441 202002.0 355.117218 569803.0 383.113007 10155.0 414.154266 13818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123805 PEPMASS=412.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-met hyl-3-pyrrolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)ccc1O INCHI=InChI=1S/C22H23NO7/c1-5-30-16-10-12(6-8-14(16)24)19-18(21(26)22(27)23(19)2)20(25)13-7-9-15(28-3)17(11-13)29-4/h6-11,19,24,26H,5H2,1-4H3 INCHIAUX=UAOWNKXXQFQOGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123805 SCANS=21369 51.82222 2830.0 64.389961 2832.0 73.969711 3159.0 75.295143 2745.0 82.41777 4813.0 104.307007 3408.0 108.014038 4109.0 108.02169 73787.0 109.029518 38669.0 118.679878 3204.0 121.029068 3701.0 123.04525 30946.0 133.029465 17618.0 144.045639 3459.0 161.024506 37044.0 162.055939 16230.0 172.040329 10853.0 174.031494 2991.0 175.040558 2902.0 176.010941 5614.0 178.053146 3570.0 185.434799 2488.0 187.003693 13804.0 188.035477 14545.0 190.050919 39937.0 191.03511 14453.0 202.015747 2754.0 205.050308 5923.0 207.065567 4208.0 212.047256 3375.0 216.03006 68458.0 217.037689 4211.0 218.04541 37222.0 224.048203 9934.0 232.060883 3089.0 239.037064 3056.0 240.042877 29015.0 244.025665 15938.0 245.032745 5295.0 246.041473 19064.0 251.03511 4768.0 252.04364 5158.0 253.051224 3357.0 255.065842 12125.0 265.05011 3569.0 268.006561 5526.0 268.03775 103407.0 269.081635 12315.0 281.07254 4675.0 282.053192 3967.0 283.061218 63087.0 295.025574 6414.0 296.032074 12402.0 296.092285 9590.0 297.076843 65005.0 299.090149 2839.0 309.073395 3135.0 310.048584 4032.0 311.054993 10458.0 324.061615 14764.0 325.07193 9256.0 353.055664 3091.0 354.09845 3710.0 368.075684 19026.0 382.092468 10695.0 383.10199 17593.0 397.114471 4424.0 412.140045 512595.0 422.51532 2796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123806 PEPMASS=436.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-5-(3-ethoxy-4-hydroxyphenyl)-3-hydroxy-1-met hyl-3-pyrrolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)ccc1O INCHI=InChI=1S/C22H23NO7/c1-5-30-16-10-12(6-8-14(16)24)19-18(21(26)22(27)23(19)2)20(25)13-7-9-15(28-3)17(11-13)29-4/h6-11,19,24,26H,5H2,1-4H3 INCHIAUX=UAOWNKXXQFQOGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123806 SCANS=21370 57.13063 2392.0 58.031448 2428.0 92.384933 4786.0 104.295319 3194.0 136.218002 2625.0 156.360474 2705.0 165.055023 3563.0 210.792618 2880.0 240.059021 2455.0 282.999298 3099.0 298.068268 374653.0 316.079773 10796.0 339.096161 3738.0 436.136261 697723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123807 PEPMASS=337.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O INCHI=InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1 INCHIAUX=CNZIQHGDUXRUJS-PTNHGACKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123807 SCANS=21371 58.065632 3015.0 67.018044 3927.0 68.644043 2487.0 70.065468 76002.0 72.081017 14676.0 83.049187 5175.0 92.377869 3546.0 97.028297 4541.0 98.060066 138341.0 98.067291 5021.0 112.0755 3256.0 117.05677 2979.0 124.039162 3443.0 125.023354 45081.0 130.06517 14415.0 135.434967 2655.0 136.075455 25937.0 136.210724 3125.0 140.070572 139463.0 142.049866 12386.0 143.033875 53243.0 154.06517 55761.0 155.072586 9093.0 156.080811 3342.0 164.070496 24996.0 167.072754 75608.0 168.080978 38628.0 169.0755 4292.0 169.100998 3581.0 176.648407 2510.0 179.085236 13200.0 180.081268 5726.0 181.088394 87507.0 182.08107 367042.0 194.096542 18881.0 196.111984 861189.0 197.119644 3685.0 256.193054 2542.0 263.081848 4487.0 320.125854 3123.0 337.154175 387641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123808 PEPMASS=335.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O INCHI=InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1 INCHIAUX=CNZIQHGDUXRUJS-PTNHGACKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123808 SCANS=21372 54.86084 2284.0 69.647614 2268.0 83.013634 29077.0 86.377029 2718.0 98.024696 8825.0 140.035339 56291.0 153.058548 5299.0 154.066208 55952.0 157.977005 2587.0 180.066513 29354.0 301.132477 2261.0 301.360809 2486.0 335.140137 132155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123809 PEPMASS=359.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O INCHI=InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,23H,7H2,1-3H3/b14-9-/t12-,16+,17+/m1/s1 INCHIAUX=CNZIQHGDUXRUJS-PTNHGACKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123809 SCANS=21373 52.252201 2313.0 56.432419 2776.0 60.6087 2086.0 69.923523 2504.0 85.028679 19976.0 103.03862 2288.0 104.271156 2231.0 108.638573 2252.0 129.981125 2081.0 153.069672 2604.0 165.069595 3153.0 183.079895 3008.0 211.075409 14510.0 216.966003 2558.0 225.088684 2954.0 239.069733 38221.0 242.057037 12029.0 257.080688 45646.0 271.098083 3144.0 281.07901 2799.0 309.075104 9460.0 359.136261 259450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123810 PEPMASS=514.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquino lyl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C27H23N3O5/c31-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-30-22-9-5-4-8-20(22)21(15-26(30)32)27(33)28-16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,28,33)(H,29,31) INCHIAUX=FENDTMDXZKLLQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123810 SCANS=21374 66.034714 3741.0 70.963249 3075.0 76.082802 2772.0 92.383057 3213.0 94.030182 4107.0 104.290703 3727.0 113.602623 2771.0 115.054848 4168.0 116.050529 41111.0 118.029869 4560.0 118.659752 3678.0 121.02906 15107.0 122.024788 26532.0 123.032417 13852.0 124.040176 53578.0 128.050583 72137.0 130.066223 74004.0 142.066254 7024.0 144.045425 353455.0 146.025085 30836.0 147.032532 66638.0 149.01149 10919.0 150.019592 18387.0 150.055939 165647.0 156.045502 5736.0 156.070114 4790.0 158.04805 41125.0 158.06102 103356.0 160.039505 4893.0 164.035126 17586.0 167.061035 3308.0 169.077164 13043.0 172.040451 12990.0 174.055695 4112.0 176.034714 6042.0 176.071426 20558.0 184.039963 24328.0 190.050217 13994.0 202.050247 5350.0 208.299149 14110.0 231.092178 5910.0 232.100296 3925.0 245.109238 3842.0 247.124191 73318.0 249.101028 3508.0 261.102356 36797.0 263.120514 5047.0 263.324799 3327.0 277.097717 35020.0 291.113922 13430.0 309.086426 26713.0 317.092407 14581.0 322.85791 3123.0 323.103363 94221.0 323.142426 4780.0 335.103363 138618.0 339.077637 2774.0 468.156281 1015038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123811 PEPMASS=468.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquino lyl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C27H23N3O5/c31-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-30-22-9-5-4-8-20(22)21(15-26(30)32)27(33)28-16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,28,33)(H,29,31) INCHIAUX=FENDTMDXZKLLQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123811 SCANS=21375 54.629219 3044.0 62.480831 2951.0 62.535011 2939.0 65.998207 4931.0 66.034508 15036.0 73.961861 3074.0 81.034172 3800.0 90.035187 3200.0 92.050339 13720.0 94.029709 17613.0 96.045311 5296.0 102.034737 15473.0 104.050423 5639.0 107.038017 3602.0 108.021606 5932.0 108.045517 5474.0 115.055229 16087.0 116.050537 98135.0 118.029984 27706.0 120.045517 4154.0 121.017326 7568.0 121.029373 44067.0 122.024658 94326.0 123.032547 56772.0 124.040291 203827.0 124.050613 6912.0 126.189049 3112.0 128.050522 169905.0 130.066116 161876.0 131.038101 4191.0 132.045273 15707.0 134.024734 15221.0 136.040436 5195.0 136.224152 3855.0 142.02951 13079.0 142.066376 23729.0 143.061279 16161.0 144.045425 1042308.0 146.024765 87786.0 146.061081 4020.0 147.032608 140055.0 148.077454 6307.0 149.011887 41322.0 150.019318 48202.0 150.055923 321125.0 156.045624 28826.0 156.069199 14620.0 158.048187 60926.0 158.061218 245559.0 159.173386 3341.0 160.040848 28118.0 163.027451 4370.0 164.035049 47748.0 167.062271 15515.0 169.077347 30020.0 172.040588 56946.0 176.035019 25419.0 176.071304 23747.0 179.022263 7268.0 182.048737 4439.0 184.040283 47407.0 186.055801 5778.0 190.051376 38104.0 202.051651 24131.0 231.092987 33704.0 232.101379 6304.0 243.092743 4004.0 245.108551 17724.0 247.12413 355601.0 249.102798 6619.0 261.10318 49166.0 263.119751 25712.0 277.098419 84935.0 291.077271 5874.0 291.113983 122721.0 293.094086 21635.0 309.087067 37508.0 317.092529 71968.0 323.058594 4533.0 323.10379 429864.0 335.103882 1034655.0 396.509003 3775.0 403.462128 3080.0 425.149414 3357.0 468.156403 1011211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123812 PEPMASS=470.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquino lyl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C27H23N3O5/c31-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-30-22-9-5-4-8-20(22)21(15-26(30)32)27(33)28-16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,28,33)(H,29,31) INCHIAUX=FENDTMDXZKLLQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123812 SCANS=21376 65.03894 16039.0 82.028992 4566.0 91.054337 1013766.0 92.057663 5434.0 95.036377 5203.0 104.278633 2738.0 128.049652 10392.0 151.063126 25363.0 152.066025 4675.0 180.080765 43921.0 185.632233 2930.0 192.080872 4065.0 204.080521 6389.0 206.05896 3557.0 217.087967 24431.0 218.0961 142439.0 232.075439 12668.0 233.106339 30161.0 250.110199 2967.0 261.101685 18783.0 279.112061 11474.0 291.112915 68173.0 319.107086 652745.0 320.109467 6048.0 332.140778 4821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123813 PEPMASS=492.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquino lyl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1ccc2c(c1)OCCO2 INCHI=InChI=1S/C27H23N3O5/c31-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-30-22-9-5-4-8-20(22)21(15-26(30)32)27(33)28-16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,28,33)(H,29,31) INCHIAUX=FENDTMDXZKLLQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123813 SCANS=21377 69.35762 2416.0 91.054413 45883.0 319.108002 3458.0 341.086853 3806.0 474.141693 20598.0 492.152161 2231352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123814 PEPMASS=136.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123814 SCANS=21378 51.023788 46227.0 53.039322 558872.0 54.031891 56093.0 54.034531 457920.0 62.146011 49377.0 65.302361 41921.0 80.050079 13081244.0 81.004021 44187.0 91.69162 47890.0 95.03698 354055.0 104.264717 62847.0 108.044678 9388811.0 123.03141 865850.0 126.05529 97659.0 126.473938 60207.0 136.020569 299736.0 136.039322 11030928.0 136.181 51402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123815 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123815 SCANS=21379 54.034611 47507.0 55.935089 59633.0 72.937798 52208.0 80.050034 2720096.0 95.036858 341488.0 104.556427 36438.0 108.044647 4624486.0 123.031487 737182.0 126.054657 152542.0 135.928299 34177.0 135.945663 51800.0 136.039322 32965940.0 141.926437 34310.0 153.955063 37830.0 154.049164 320436.0 172.371857 38297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123816 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123816 SCANS=21380 64.835808 14791.0 72.526619 12385.0 72.932968 14021.0 75.225868 12558.0 81.034538 25034.0 82.389526 17654.0 90.034851 31162.0 90.512466 13040.0 91.018707 700141.0 91.024979 29955.0 92.36953 13018.0 104.273087 23177.0 107.037537 1298909.0 108.045357 10389617.0 138.376526 15639.0 152.034988 1029906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123817 PEPMASS=388.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H17N5O4S/c1-3-26-16(25)10-4-6-11(7-5-10)20-12(23)8-27-17-21-13-14(22(17)2)18-9-19-15(13)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=WRDZCBOZERZYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123817 SCANS=21381 57.045139 12438.0 58.995392 5707.0 66.686699 3721.0 66.941116 2894.0 79.054619 4515.0 82.397171 3652.0 84.081429 3952.0 84.985672 28888.0 88.866081 3104.0 92.374283 3374.0 94.040199 4341.0 104.049103 3346.0 106.03978 5831.0 106.065071 39774.0 107.023743 18356.0 108.05529 17124.0 111.04248 7206.0 117.101341 3214.0 120.044243 281526.0 124.050301 18072.0 125.016487 4743.0 126.011848 5733.0 132.044098 4657.0 133.050903 22098.0 134.03447 5370.0 134.05983 8187.0 137.045517 120634.0 139.99118 51381.0 140.02742 6201.0 149.045578 150358.0 150.053757 259446.0 150.996155 51022.0 151.061172 418677.0 152.027435 19447.0 153.022537 19319.0 154.006683 17407.0 161.046036 41371.0 162.053436 98906.0 163.061081 173602.0 168.022354 106818.0 170.038361 17857.0 176.070541 8035.0 177.022491 12724.0 178.086319 23435.0 179.05571 6316.0 181.017532 1304454.0 182.02565 17169.0 183.032913 8122.0 186.032379 13320.0 189.078094 7514.0 195.033203 3368733.0 213.043365 35804.0 222.044144 14206.0 223.027969 3681781.0 236.059418 38567.0 342.064392 223353.0 370.096558 4358.0 388.106232 68978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123818 PEPMASS=386.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H17N5O4S/c1-3-26-16(25)10-4-6-11(7-5-10)20-12(23)8-27-17-21-13-14(22(17)2)18-9-19-15(13)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=WRDZCBOZERZYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123818 SCANS=21382 57.97514 54816.0 65.014053 6297.0 65.998192 5605.0 66.009453 5104.0 66.950684 2670.0 70.134048 3329.0 79.030006 74433.0 82.400429 2857.0 92.024963 2840.0 92.378937 3472.0 106.041069 28698.0 110.035942 4222.0 117.798767 2551.0 118.650436 2902.0 122.035973 6520.0 122.989578 4400.0 125.017929 6586.0 126.996857 3036.0 134.023529 47802.0 135.031738 16801.0 137.005432 7205.0 137.046722 58049.0 138.013168 151687.0 139.940506 2917.0 146.024551 13205.0 147.031464 31199.0 148.039902 11349.0 149.046814 413825.0 150.013931 4028.0 151.992859 6125.0 152.028778 51309.0 153.001541 19751.0 160.038605 3776.0 162.055328 6713.0 164.057846 77294.0 164.071518 5897.0 165.042038 29895.0 165.995453 3808.0 174.019547 27554.0 175.028 6656.0 177.99585 3448.0 178.985199 5174.0 179.003326 233500.0 180.011185 947433.0 181.01889 965526.0 189.027481 3129.0 189.066025 10498.0 190.037155 18645.0 193.018967 58748.0 195.034286 161294.0 197.083237 6091.0 203.058823 135050.0 204.052994 13076.0 208.043732 28654.0 208.613327 6345.0 208.632935 3859.0 221.012772 61347.0 224.057465 2941.0 236.038666 161695.0 238.036758 4318.0 240.088882 49791.0 241.073288 3450.0 242.068344 3960.0 269.104401 6196.0 284.078857 76076.0 303.240784 4024.0 312.110352 260996.0 343.085205 4754.0 386.092773 810867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123819 PEPMASS=410.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H17N5O4S/c1-3-26-16(25)10-4-6-11(7-5-10)20-12(23)8-27-17-21-13-14(22(17)2)18-9-19-15(13)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=WRDZCBOZERZYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123819 SCANS=21383 54.68903 2806.0 62.74028 2425.0 132.95787 3214.0 135.292526 2630.0 204.006866 29383.0 245.009308 11124.0 258.418427 2666.0 337.062958 5130.0 382.058441 32449.0 410.088501 2280685.0 411.985626 2688.0 426.215546 2892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123820 PEPMASS=773.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 4-[2-(9-methyl-6-oxohydropurin-8-ylthio)acetylamino]benzoate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C17H17N5O4S/c1-3-26-16(25)10-4-6-11(7-5-10)20-12(23)8-27-17-21-13-14(22(17)2)18-9-19-15(13)24/h4-7,9H,3,8H2,1-2H3,(H,20,23)(H,18,19,24) INCHIAUX=WRDZCBOZERZYAN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123820 SCANS=21384 55.461269 2972.0 60.540058 3674.0 61.67601 3073.0 92.380463 3714.0 94.635788 3111.0 99.998222 3246.0 104.291237 4201.0 125.292831 3430.0 136.210007 4296.0 138.013748 4849.0 149.04628 24258.0 162.944504 3600.0 179.003418 16720.0 180.011063 59687.0 181.019119 54577.0 195.035416 4444.0 203.059479 6056.0 207.978317 12995.0 236.038666 4565.0 297.19342 3805.0 303.251495 6001.0 312.110016 16237.0 386.092926 118458.0 514.43103 3282.0 659.662781 3843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123821 PEPMASS=297.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 3-(3,4-dimethoxyphenyl)pentane-1,5-dioate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(CC(=O)OC)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H20O6/c1-18-12-6-5-10(7-13(12)19-2)11(8-14(16)20-3)9-15(17)21-4/h5-7,11H,8-9H2,1-4H3 INCHIAUX=YNJPFZFJYDJSSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123821 SCANS=21385 60.68042 2661.0 71.0495 16445.0 79.054657 3711.0 84.959747 6329.0 90.470741 2851.0 91.054443 15645.0 95.012787 68276.0 99.043991 89005.0 103.053864 12510.0 105.069977 26099.0 107.048767 4968.0 109.064972 3303.0 117.069809 14384.0 119.04863 4954.0 121.064774 26861.0 122.072433 4148.0 127.038658 7644.0 130.041214 11582.0 131.048752 5063.0 132.056793 5833.0 133.028076 5349.0 133.064728 46033.0 137.059341 13627.0 138.067581 12427.0 145.064545 11697.0 146.036255 3279.0 146.072418 51922.0 147.043457 33873.0 147.080246 12806.0 148.051865 64881.0 149.059586 12751.0 151.039093 19535.0 151.075623 12968.0 153.090759 5546.0 158.035675 3548.0 160.052399 3727.0 161.059692 31194.0 162.066849 5783.0 163.075256 425459.0 164.082428 43971.0 165.054596 75420.0 166.062241 166492.0 174.067184 6109.0 176.046539 133930.0 176.063141 6624.0 177.054565 14750.0 177.090744 103460.0 177.97229 3420.0 178.09848 20597.0 179.102264 52753.0 181.08577 2842893.0 182.089417 47614.0 190.062622 28179.0 191.070099 2775409.0 205.085098 32035.0 223.096252 279398.0 224.099503 13784.0 232.92691 4233.0 233.080414 14906.0 236.103668 17288.0 237.107681 65078.0 265.106628 1992093.0 275.414459 3052.0 297.128784 18312.0 299.06076 6674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123822 PEPMASS=319.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="dimethyl 3-(3,4-dimethoxyphenyl)pentane-1,5-dioate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CC(CC(=O)OC)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H20O6/c1-18-12-6-5-10(7-13(12)19-2)11(8-14(16)20-3)9-15(17)21-4/h5-7,11H,8-9H2,1-4H3 INCHIAUX=YNJPFZFJYDJSSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123822 SCANS=21386 72.230423 2280.0 92.886124 2348.0 157.931076 3069.0 168.596039 2247.0 249.528961 2317.0 319.114685 1006864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123823 PEPMASS=172.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-Thienyl)-dl-alanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cccs1)C(=O)O INCHI=InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10) INCHIAUX=WTOFYLAWDLQMBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123823 SCANS=21387 55.77063 7275.0 58.99559 14149.0 59.99054 66506.0 60.692371 7621.0 65.038979 246601.0 66.046997 12305.0 67.042061 33422.0 67.05455 129397.0 71.929733 66320.0 72.9375 15002.0 74.023987 1689524.0 78.046638 33670.0 80.049797 89656.0 82.065468 204681.0 84.959892 14733.0 85.010849 807394.0 89.940002 135814.0 92.049568 52395.0 93.057388 2025652.0 95.049347 6786.0 97.010681 1593973.0 99.026314 4748354.0 104.294891 10496.0 107.950287 124896.0 109.003319 7758.0 109.010567 304365.0 110.059753 63162.0 111.026253 609471.0 112.021156 14390.0 113.005493 4706799.0 125.671379 11047.0 125.961067 54555.0 126.037109 23273710.0 126.403778 12595.0 127.021301 16255.0 130.966309 140679.0 137.005463 270002.0 148.976944 211145.0 155.015945 3613450.0 172.042526 1114720.0 172.05542 16752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123824 PEPMASS=170.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-Thienyl)-dl-alanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cccs1)C(=O)O INCHI=InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10) INCHIAUX=WTOFYLAWDLQMBZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123824 SCANS=21388 66.757347 2267.0 72.008743 91773.0 75.569366 2110.0 82.420151 2675.0 82.995934 24815.0 92.400467 2074.0 99.027161 3727.0 103.919693 2949.0 104.310112 2322.0 109.011673 287855.0 125.006721 3713.0 126.038231 14524.0 153.001541 203460.0 158.622269 2282.0 170.028168 102438.0 185.444138 3395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123825 PEPMASS=364.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-9(16)5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=OXOUBKJBCUXTKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123825 SCANS=21389 56.14986 3124.0 57.045212 8150.0 58.99548 6951.0 67.030029 3233.0 68.58567 3168.0 83.724197 3168.0 84.985817 38103.0 86.005943 6301.0 91.054314 7213.0 94.040253 5331.0 104.279572 3721.0 106.039902 6732.0 107.024033 13935.0 108.055496 20937.0 111.042503 8463.0 113.015999 4203.0 117.056999 7488.0 118.064888 25781.0 118.649971 3592.0 119.072746 55642.0 123.04258 3510.0 124.050346 26276.0 125.015839 18884.0 126.011658 7398.0 127.030792 7190.0 130.065338 38150.0 133.050827 18380.0 134.034897 13179.0 137.045761 145685.0 139.991257 58129.0 140.026199 28203.0 141.033936 5374.0 147.067734 108644.0 147.080353 6293.0 149.045685 164689.0 150.01416 3705.0 150.05365 248064.0 150.996094 60868.0 151.061401 564524.0 152.02652 39810.0 153.010727 4634.0 153.023071 20782.0 154.007248 15177.0 154.041687 207290.0 161.045761 27565.0 162.053482 111734.0 163.061356 195345.0 164.02597 33351.0 165.034409 43732.0 167.038818 3804.0 168.022461 126035.0 170.038361 17743.0 177.022888 20747.0 179.056732 14434.0 180.021576 33948.0 181.017761 1466163.0 182.02536 21434.0 183.032669 26290.0 186.033249 20405.0 190.072601 3541.0 195.033447 3655318.0 205.893509 4244.0 212.325867 5379.0 213.04451 38880.0 222.044083 21807.0 223.028259 4289477.0 236.060852 41204.0 285.498138 3392.0 346.052307 23467.0 347.833527 4211.0 357.635529 3270.0 364.062256 163460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123826 PEPMASS=362.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-9(16)5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=OXOUBKJBCUXTKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123826 SCANS=21390 57.975071 30503.0 65.998032 4461.0 79.030037 43957.0 79.253113 2782.0 82.403587 3153.0 92.383453 2611.0 103.884003 2478.0 104.293999 3235.0 106.040787 18423.0 112.707947 2499.0 122.035973 5088.0 124.051773 3805.0 134.023392 31061.0 138.013199 77483.0 147.030792 20556.0 149.046844 284249.0 152.028824 23028.0 161.047287 2635.0 162.055389 2954.0 162.248093 2235.0 164.058105 3797.0 165.023834 10048.0 165.041901 27061.0 176.017761 17464.0 179.0009 104138.0 179.017151 21865.0 180.011185 529268.0 181.018982 582653.0 187.359039 3096.0 193.018845 28718.0 195.034698 68846.0 205.874054 2529.0 211.994415 88532.0 221.013748 49755.0 243.309418 2647.0 245.060303 4476.0 264.193878 2410.0 288.06601 110761.0 319.043579 5704.0 362.048401 320956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123827 PEPMASS=386.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1C INCHI=InChI=1S/C15H14ClN5O2S/c1-8-3-4-9(16)5-10(8)19-11(22)6-24-15-20-12-13(21(15)2)17-7-18-14(12)23/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=OXOUBKJBCUXTKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123827 SCANS=21391 51.171391 2313.0 55.103901 2492.0 64.165482 2895.0 82.393562 2951.0 94.251869 2815.0 104.273582 2442.0 141.974915 2527.0 175.047195 2540.0 195.032761 9750.0 204.007996 46468.0 245.009506 6558.0 246.59996 3336.0 250.155258 3302.0 257.000977 3904.0 385.53421 19681.0 386.04425 2988452.0 402.10965 2836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123828 PEPMASS=418.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxy late CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C26H27NO4/c1-4-7-18-10-12-19(13-11-18)31-15-14-27-17(2)24(26(29)30-3)22-16-23(28)20-8-5-6-9-21(20)25(22)27/h5-6,8-13,16,28H,4,7,14-15H2,1-3H3 INCHIAUX=UDZPZYAZRCNJSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123828 SCANS=21392 50.474312 3126.0 53.039169 5972.0 55.05455 5369.0 55.112049 3222.0 59.049431 17105.0 71.174683 2745.0 75.7798 3273.0 79.054443 6563.0 82.388107 3153.0 90.920761 2638.0 91.054329 120573.0 93.070053 55976.0 103.054008 13409.0 107.048866 24312.0 111.044113 3674.0 117.069847 6291.0 119.048927 17950.0 121.06472 152249.0 137.095276 3370.0 147.091644 6857.0 153.069412 4569.0 161.096024 4297.0 163.111694 16221.0 166.064789 4664.0 167.07254 35394.0 167.085724 3343.0 168.080399 20094.0 169.065048 4556.0 170.096146 4381.0 177.068695 3577.0 179.086258 7108.0 180.080444 14640.0 181.064713 17136.0 181.086197 22110.0 182.058533 4724.0 182.095428 21692.0 182.348373 3371.0 183.067657 14983.0 191.072174 6240.0 193.087875 13930.0 194.060791 12492.0 194.096344 119094.0 195.066727 77494.0 195.102295 37365.0 196.075424 121296.0 196.111191 52028.0 197.082932 35390.0 198.091797 5487.0 199.062881 53392.0 204.079819 29010.0 205.088654 25616.0 206.096436 13700.0 207.067581 247719.0 208.075455 79526.0 209.083054 53565.0 210.054886 13354.0 210.09111 257022.0 211.063049 13537.0 211.098679 13568.0 220.07489 6863.0 221.083359 116112.0 222.055939 38997.0 222.091125 505866.0 222.44101 3852.0 223.062332 342115.0 223.098709 333286.0 224.070099 146560.0 224.106628 129381.0 225.111069 5056.0 226.085999 11792.0 233.082642 3669.0 234.091629 38671.0 235.062347 16638.0 236.070236 93425.0 238.121658 5211.0 240.065491 54016.0 241.072769 29272.0 242.080643 5963.0 250.085922 1179136.0 251.094254 28934.0 254.082138 3841.0 255.088501 100418.0 267.087494 26297.0 268.096497 111162.0 269.100708 4900.0 282.112457 77926.0 358.179749 13385.0 359.187683 22085.0 386.174286 1134407.0 404.18457 17314.0 418.200378 907549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123829 PEPMASS=417.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxy late CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C26H27NO4/c1-4-7-18-10-12-19(13-11-18)31-15-14-27-17(2)24(26(29)30-3)22-16-23(28)20-8-5-6-9-21(20)25(22)27/h5-6,8-13,16,28H,4,7,14-15H2,1-3H3 INCHIAUX=UDZPZYAZRCNJSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123829 SCANS=21393 66.734047 3218.0 70.31353 2731.0 91.054207 4125.0 92.365883 2860.0 121.06469 5921.0 128.229538 2719.0 133.064957 17869.0 136.385834 2916.0 142.973953 3183.0 153.54837 2947.0 161.13028 3008.0 167.07309 4277.0 180.080139 52327.0 181.065109 2524.0 181.069183 4034.0 181.088379 85344.0 182.095993 12850.0 194.096878 21479.0 195.066605 4887.0 195.103485 20829.0 196.076004 73933.0 196.111649 89415.0 199.063965 5718.0 205.089798 3671.0 206.09581 5402.0 207.067627 45562.0 208.075546 216726.0 209.083298 189910.0 210.090424 12443.0 221.083481 11930.0 222.055237 22339.0 222.09108 93899.0 223.062576 61612.0 223.098801 139767.0 224.067749 16533.0 224.106705 527554.0 225.073029 3237.0 226.085846 33956.0 236.07048 136668.0 237.072449 3195.0 238.086334 5868.0 240.064392 9929.0 240.102051 3485.0 250.085876 200536.0 251.089523 39418.0 254.081055 13743.0 255.088242 25849.0 266.08139 6174.0 267.086517 6767.0 268.096497 366533.0 281.105042 5325.0 282.113464 12836.0 358.17981 3734.0 385.162537 48699.0 386.172821 3995.0 417.192749 1238125.0 727.249939 3196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123830 PEPMASS=416.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-carboxy late CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OC)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C26H27NO4/c1-4-7-18-10-12-19(13-11-18)31-15-14-27-17(2)24(26(29)30-3)22-16-23(28)20-8-5-6-9-21(20)25(22)27/h5-6,8-13,16,28H,4,7,14-15H2,1-3H3 INCHIAUX=UDZPZYAZRCNJSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123830 SCANS=21394 55.657509 2196.0 58.734871 2170.0 60.53548 2630.0 66.742416 2072.0 87.472092 2664.0 104.283203 3137.0 135.08165 9579.0 194.061508 34799.0 223.063782 13580.0 230.63414 2528.0 238.051498 15982.0 253.074417 163948.0 306.789459 3002.0 416.186798 51980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123831 PEPMASS=171.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Hydroxydecanoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCO INCHI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) INCHIAUX=YJCJVMMDTBEITC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123831 SCANS=21395 53.002838 69547.0 53.039211 72977.0 55.018452 44388.0 55.05489 1437082.0 57.034142 334200.0 57.07056 840907.0 59.049721 50189.0 66.729752 56554.0 67.054901 866783.0 69.070503 7294347.0 71.049767 459074.0 71.086067 188859.0 72.045036 182710.0 73.065437 177496.0 79.054802 743078.0 81.070442 945880.0 83.049599 316463.0 83.086067 1200626.0 85.065063 73732.0 89.071281 68405.0 91.054611 93867.0 93.070312 1494783.0 95.08596 1272128.0 97.06514 1455275.0 99.080643 106110.0 101.059547 71362.0 103.47364 44535.0 104.264542 44873.0 107.0858 1324134.0 109.101387 655553.0 111.080597 429301.0 111.117058 609672.0 115.075233 67353.0 135.116806 2250649.0 136.187775 54153.0 153.127243 1486023.0 157.948746 43931.0 171.149902 89855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123832 PEPMASS=187.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=10-Hydroxydecanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCO INCHI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) INCHIAUX=YJCJVMMDTBEITC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123832 SCANS=21396 70.760933 40650.0 73.898727 45745.0 98.10582 42086.0 118.636429 59085.0 141.128586 1252038.0 169.123779 410518.0 178.913528 45314.0 185.116699 79871.0 185.368164 44972.0 187.134232 19271950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123833 PEPMASS=189.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=10-Hydroxydecanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCCCO INCHI=InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) INCHIAUX=YJCJVMMDTBEITC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123833 SCANS=21397 55.054771 8281.0 67.055122 5090.0 69.070412 31394.0 73.42662 3275.0 77.227966 3678.0 83.085991 5844.0 93.070251 5548.0 97.065697 3901.0 101.410049 3327.0 107.085777 6092.0 109.101738 3373.0 135.117264 7635.0 153.126846 5031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123834 PEPMASS=172.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(2-cyanophenyl)prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1ccccc1C=CC(=O)O INCHI=InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+ INCHIAUX=HQVOPXGNHGTKOD-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123834 SCANS=21398 50.003052 3297.0 92.37764 2047.0 99.788277 2011.0 102.035042 38920.0 107.092407 2503.0 128.050507 253394.0 128.32872 2271.0 144.045441 15172.0 146.06102 8297.0 157.993103 2458.0 172.040222 90687.0 176.148697 2514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123835 PEPMASS=156.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(2-cyanophenyl)prop-2-enoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1ccccc1C=CC(=O)O INCHI=InChI=1S/C10H7NO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+ INCHIAUX=HQVOPXGNHGTKOD-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123835 SCANS=21399 50.015572 3487.0 51.023312 21700.0 52.21859 2165.0 53.039051 24449.0 55.01823 2860.0 56.96524 9454.0 59.031559 16962.0 61.010761 5799.0 72.937469 39700.0 73.047089 14794.0 73.93795 18953.0 73.957329 3207.0 75.02652 5369.0 77.038139 35491.0 77.042892 9830.0 79.021309 3629.0 81.033722 4477.0 87.514603 2085.0 90.947807 11773.0 91.058197 39113.0 91.948357 4618.0 92.991241 2473.0 93.036713 9925.0 95.049377 12107.0 98.983971 3583.0 100.476761 2778.0 101.038887 5711.0 105.034142 2494.0 113.963539 21930.0 114.073479 3678.0 114.965233 16007.0 118.659233 3125.0 119.049232 14350.0 127.041901 2570.0 128.049316 1835518.0 129.044403 48258.0 129.053864 3512.0 131.973755 5365.0 132.976425 11393.0 133.104248 10719.0 146.059814 296334.0 154.989807 3222.0 156.044113 450656.0 169.075638 18760.0 174.054672 96710.0 174.070923 4897.0 193.171967 2375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123836 PEPMASS=463.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-bromophenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C25H23BrN2O2/c1-17-22(12-13-27-25(29)19-8-5-9-20(26)14-19)23-15-21(10-11-24(23)28-17)30-16-18-6-3-2-4-7-18/h2-11,14-15,28H,12-13,16H2,1H3,(H,27,29) INCHIAUX=ILPWPPGIUHLOBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123836 SCANS=21400 51.023338 3535.0 52.0312 4365.0 55.018169 4345.0 55.421021 3224.0 65.038933 76898.0 91.05426 2658261.0 95.348557 3336.0 97.842133 3826.0 103.054123 38354.0 105.069572 4094.0 115.054161 46241.0 117.069656 292903.0 122.059807 4082.0 129.069412 5548.0 130.064804 14672.0 130.949081 14363.0 132.057327 3523.0 132.08075 25332.0 132.947708 4268.0 141.069794 7238.0 143.072464 6830.0 144.056992 15361.0 144.080658 53235.0 145.065063 32767.0 145.088394 89823.0 146.059769 93450.0 146.071793 5826.0 147.067581 22473.0 148.075714 8085.0 154.064667 5205.0 156.080444 30065.0 157.088043 4841.0 158.059723 6026.0 158.096146 28308.0 159.067383 20014.0 160.075394 370846.0 162.091049 15672.0 169.063629 14311.0 169.076401 14923.0 170.05986 19771.0 171.067093 40354.0 172.075378 401512.0 172.959198 5918.0 173.083221 1607641.0 174.090942 56331.0 182.94342 320886.0 184.941132 92170.0 186.090958 318916.0 186.110199 7725.0 187.086853 23881.0 188.092331 5239.0 207.104919 6425.0 220.073227 3951.0 221.118027 5304.0 225.985672 154316.0 234.090164 28695.0 236.142609 22012.0 238.120605 4889.0 247.098099 5389.0 248.106598 34233.0 249.114227 57674.0 250.122299 5607.0 262.121948 83268.0 263.127197 6102.0 264.137665 2424771.0 344.027588 3430.0 350.016785 6183.0 371.036163 14476.0 372.027069 30658.0 385.054291 17833.0 393.268433 3493.0 428.061035 6400.0 442.142273 3697.0 445.088623 28985.0 446.072052 57384.0 463.099884 367447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123837 PEPMASS=485.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(3-bromophenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C25H23BrN2O2/c1-17-22(12-13-27-25(29)19-8-5-9-20(26)14-19)23-15-21(10-11-24(23)28-17)30-16-18-6-3-2-4-7-18/h2-11,14-15,28H,12-13,16H2,1H3,(H,27,29) INCHIAUX=ILPWPPGIUHLOBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123837 SCANS=21401 50.945251 2891.0 68.159637 3547.0 76.947113 3111.0 77.599739 2803.0 104.300957 3776.0 113.0765 3083.0 135.885544 2733.0 138.394165 2843.0 151.076477 2674.0 157.993118 2783.0 182.057281 95590.0 208.542847 8234.0 208.565262 6931.0 220.891479 2780.0 394.027771 1556170.0 401.464478 3383.0 435.054657 6457.0 485.082489 2358064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123838 PEPMASS=461.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-bromophenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C25H23BrN2O2/c1-17-22(12-13-27-25(29)19-8-5-9-20(26)14-19)23-15-21(10-11-24(23)28-17)30-16-18-6-3-2-4-7-18/h2-11,14-15,28H,12-13,16H2,1H3,(H,27,29) INCHIAUX=ILPWPPGIUHLOBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123838 SCANS=21402 58.435959 2585.0 68.995377 4991.0 73.972389 3547.0 78.918633 2178790.0 79.602341 2555.0 80.916672 12204.0 92.401337 3378.0 104.312531 2898.0 106.458458 3306.0 108.02224 2873.0 117.03447 5949.0 118.684013 3324.0 144.045395 136963.0 145.05365 12970.0 158.061157 328937.0 159.056366 3312.0 159.068527 29566.0 161.048813 6248.0 162.05632 5953.0 171.068634 15637.0 173.048477 46015.0 174.054733 5999.0 184.582535 2984.0 188.03569 21555.0 191.058899 5002.0 197.956375 26111.0 210.964264 13149.0 242.953705 240544.0 262.124054 4359.0 265.403931 3134.0 354.981415 5674.0 360.265137 2994.0 370.03241 1396408.0 393.803345 3122.0 403.522217 3009.0 418.375183 2936.0 460.985413 16534.0 461.088013 93819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123839 PEPMASS=507.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(3-bromophenyl)-N-{2-[2-methyl-5-(phenylmethoxy)indol-3-yl]ethyl}carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCN=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C25H23BrN2O2/c1-17-22(12-13-27-25(29)19-8-5-9-20(26)14-19)23-15-21(10-11-24(23)28-17)30-16-18-6-3-2-4-7-18/h2-11,14-15,28H,12-13,16H2,1H3,(H,27,29) INCHIAUX=ILPWPPGIUHLOBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123839 SCANS=21403 78.918633 290232.0 82.425232 3420.0 100.319656 2797.0 144.045395 16273.0 158.061157 27552.0 159.068848 5198.0 173.047867 5659.0 207.831985 6064.0 207.856369 14406.0 242.953888 4003.0 302.903687 2820.0 339.373322 2924.0 370.032501 217765.0 442.980042 3639.0 461.087799 84278.0 510.097504 2587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123840 PEPMASS=335.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mitomycin C CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC12C(COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 INCHIAUX=NWIBSHFKIJFRCO-WUDYKRTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123840 SCANS=21404 66.743179 3071.0 71.467178 2581.0 73.95417 3135.0 82.028763 5305.0 96.044113 2924.0 102.258247 2722.0 108.068161 5372.0 110.059853 10919.0 115.054482 3994.0 118.064728 3782.0 131.060257 26119.0 132.044724 5312.0 132.067947 41412.0 133.076187 28256.0 134.060669 2627.0 135.055191 10262.0 137.070679 12574.0 142.065262 5394.0 143.060349 3799.0 144.080505 14442.0 145.076263 10970.0 145.860733 2988.0 146.05954 4176.0 147.055054 22378.0 149.070572 19113.0 154.06517 3233.0 156.068192 18194.0 157.076477 5969.0 159.055176 104286.0 159.091415 17600.0 160.076279 3512.0 161.070786 22385.0 168.068893 5224.0 169.07576 73634.0 170.08371 11235.0 171.079285 7347.0 171.091843 84076.0 172.062454 3700.0 173.070358 18898.0 174.078598 4545.0 175.086533 17843.0 176.071411 5170.0 177.065689 3499.0 184.086517 3399.0 185.071396 21731.0 185.39888 3091.0 186.10228 11362.0 187.086456 43808.0 189.06395 8172.0 196.087158 5995.0 197.070755 77242.0 197.091232 5211.0 198.078659 25241.0 198.102661 13688.0 199.071045 17535.0 199.086517 32759.0 200.056503 4397.0 201.065567 14149.0 202.073288 48003.0 203.081299 26938.0 206.068451 4285.0 209.383713 4510.0 209.402634 3297.0 212.081238 4400.0 213.065384 22411.0 213.089798 19134.0 214.073151 27473.0 214.096527 136388.0 215.08136 200262.0 217.060425 4966.0 217.096848 15626.0 219.075775 15310.0 225.065994 21531.0 226.074265 3425.0 227.080521 18242.0 229.084076 17634.0 230.067673 5704.0 230.091568 10344.0 231.076477 17320.0 240.076599 20920.0 241.084335 38131.0 242.091919 1838427.0 243.099884 5470.0 244.107498 56312.0 245.091766 5269.0 274.117737 90233.0 335.12796 25105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123841 PEPMASS=357.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=mitomycin C CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC12C(COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 INCHIAUX=NWIBSHFKIJFRCO-WUDYKRTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123841 SCANS=21405 56.049889 3195.0 59.188492 2698.0 60.044689 4322.0 63.306839 2188.0 66.746719 2483.0 82.402367 3162.0 84.005386 4039.0 84.044472 3581.0 92.381348 3405.0 96.044144 6133.0 103.199417 3402.0 110.059998 29225.0 132.044434 4184.0 132.068893 3922.0 132.08136 2713.0 132.253586 2739.0 133.076218 4206.0 137.070801 30005.0 144.080536 3523.0 145.076477 3088.0 149.071045 2898.0 159.055527 21207.0 159.090958 4954.0 161.071304 2885.0 169.07576 14219.0 171.091873 19652.0 173.070877 5194.0 175.085297 3710.0 185.070694 31930.0 185.414993 3210.0 186.102341 4237.0 187.086487 13553.0 189.065598 14061.0 197.070877 19862.0 198.079468 3088.0 198.103516 3840.0 202.07341 80010.0 203.081146 11119.0 203.265625 2823.0 204.050095 3910.0 205.057663 2752.0 206.067841 4808.0 210.188538 4155.0 213.067078 18885.0 213.087112 5245.0 214.072647 10845.0 214.097092 35120.0 215.081192 89508.0 216.053757 3698.0 216.075577 5543.0 218.067413 4409.0 219.076096 16989.0 221.091599 3237.0 225.065063 4757.0 226.072968 10082.0 230.067749 13500.0 230.092102 5082.0 231.0755 21603.0 231.099594 5418.0 241.084488 9949.0 242.069443 15419.0 242.09198 397928.0 244.070297 2581.0 245.091919 21916.0 257.090759 11129.0 259.094696 4346.0 264.073425 13537.0 266.088867 2973.0 274.118134 117995.0 281.100555 98222.0 290.525879 2566.0 296.099762 67834.0 314.110687 48423.0 325.090302 28190.0 357.116211 1152977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123842 PEPMASS=333.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=mitomycin C CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC12C(COC(=N)O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12 INCHI=InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1 INCHIAUX=NWIBSHFKIJFRCO-WUDYKRTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123842 SCANS=21406 51.80022 1966.0 51.984989 2303.0 57.618198 2410.0 60.008652 20278.0 66.066559 2393.0 66.859703 2138.0 67.925789 2130.0 76.690033 2078.0 119.024643 2612.0 134.656067 2398.0 136.228104 2797.0 136.238861 2664.0 166.380859 2328.0 175.051682 8441.0 227.070282 13466.0 228.078186 9369.0 272.104736 9338.0 290.113647 41810.0 306.642242 2395.0 323.071899 2991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123843 PEPMASS=420.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-4-5-7-17(15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)16-10-8-14(2)9-11-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JBMKWMCVEFIMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123843 SCANS=21407 73.949966 3543.0 80.330597 2951.0 82.39254 4619.0 130.065018 34602.0 144.081009 6921.0 145.076126 5365.0 148.075455 3528.0 157.076126 12747.0 158.060196 12619.0 159.0681 4120.0 160.076309 3139.0 162.036942 116349.0 164.053055 14691.0 169.076065 3626.0 172.086899 37539.0 175.032776 17548.0 184.086624 12413.0 185.094666 5553.0 189.047867 107940.0 189.065613 5068.0 190.031937 137751.0 193.042923 54720.0 198.066101 5481.0 202.043198 24450.0 209.08194 3070.0 211.073547 5840.0 212.081772 374493.0 213.089401 46006.0 216.059174 73711.0 217.042679 12534.0 230.011719 7674.0 230.038116 237272.0 237.077209 12943.0 238.084503 39462.0 239.093033 4068.0 244.053741 1334614.0 253.054596 13562.0 257.048889 98440.0 262.064545 44785.0 271.064545 804341.0 285.08075 3462.0 299.059479 1629130.0 313.074677 51787.0 388.443665 2918.0 420.149475 30778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123844 PEPMASS=418.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-4-5-7-17(15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)16-10-8-14(2)9-11-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JBMKWMCVEFIMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123844 SCANS=21408 57.975151 123198.0 65.014061 179767.0 65.998123 95130.0 68.013763 11861.0 73.95414 2965.0 84.549957 2673.0 92.025337 110902.0 93.009407 11410.0 95.978592 6078.0 96.986443 6330.0 106.009293 2897.0 108.876183 2547.0 118.657272 2922.0 123.996803 3178.0 124.981216 3731.0 131.062057 3906.0 135.031265 5643.0 136.215256 3225.0 147.031891 3592.0 155.061508 1051973.0 156.056458 18248.0 158.061081 3372.0 159.068817 6932.0 182.072296 48352.0 187.033386 55813.0 192.048965 153337.0 197.059418 67763.0 198.067719 27351.0 206.338303 2720.0 209.809799 4936.0 214.044403 16713.0 220.06015 2746.0 225.078262 870046.0 228.022537 27710.0 230.040268 3282.0 236.070267 13033.0 237.077911 3980.0 239.093674 14404.0 241.073593 48000.0 254.989243 3745.0 255.034821 256590.0 256.042542 328074.0 257.050354 333490.0 264.063293 4386.0 269.049835 22024.0 271.065704 64165.0 297.044556 62637.0 344.152252 51282.0 418.13446 512620.0 420.135712 3413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123845 PEPMASS=442.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-ethylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H21N5O2S/c1-3-15-6-4-5-7-17(15)25-18(28)12-30-22-26-19-20(23-13-24-21(19)29)27(22)16-10-8-14(2)9-11-16/h4-11,13H,3,12H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=JBMKWMCVEFIMKX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123845 SCANS=21409 66.736923 2989.0 73.947098 4661.0 82.392097 3407.0 84.9599 3082.0 92.608223 2833.0 118.637787 2855.0 118.646744 4225.0 140.234543 2867.0 145.991684 2885.0 150.929565 2646.0 160.662949 2974.0 244.689636 2863.0 249.074982 10981.0 279.030823 133986.0 280.037384 39751.0 289.070496 3567.0 293.046082 6796.0 321.041382 15852.0 415.296204 3560.0 442.130371 3391021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123846 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Chlorogenic Acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m1/s1 INCHIAUX=CWVRJTMFETXNAD-ISDGXQLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123846 SCANS=21410 53.282131 3129.0 57.034191 11560.0 58.005569 3911.0 59.013279 43664.0 59.727928 2711.0 60.992729 14214.0 67.018372 26976.0 68.463638 3452.0 69.034348 17967.0 71.013496 69823.0 72.992813 7553.0 73.029251 23720.0 75.989143 3617.0 81.034264 24395.0 81.616814 3210.0 83.050179 30278.0 85.029373 766690.0 87.002419 3291.0 87.003616 2700.0 87.008636 155131.0 93.034508 288308.0 95.013924 7079.0 97.029633 6226.0 99.008759 5376.0 99.045227 24893.0 109.029457 62653.0 110.557259 3520.0 111.045197 108619.0 113.024567 14241.0 118.661507 5167.0 125.024834 5900.0 127.0401 234371.0 129.019272 7191.0 133.029449 53386.0 134.037567 7972.0 135.045258 130042.0 137.024689 17905.0 143.035339 12452.0 153.020294 6003.0 155.035065 20155.0 157.979813 4159.0 159.055344 3100.0 161.024353 135144.0 171.03006 63147.0 173.045654 138997.0 179.035156 71214.0 189.041992 3940.0 190.872452 12112.0 191.056305 7793521.0 191.250916 6489.0 195.402954 3599.0 216.923935 23067.0 216.944168 3962.0 228.929214 3783.0 283.466675 3522.0 284.909882 5741.0 340.56781 3454.0 353.088318 124898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123847 PEPMASS=377.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chlorogenic Acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m1/s1 INCHIAUX=CWVRJTMFETXNAD-ISDGXQLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123847 SCANS=21411 60.387981 2830.0 70.273087 2568.0 72.913742 2468.0 83.750122 2404.0 87.032516 2445.0 89.038567 4186.0 117.033524 3679.0 135.043747 6201.0 136.200821 2838.0 145.028015 6334.0 163.038696 33042.0 179.030807 4705.0 185.021194 32644.0 197.042175 21294.0 204.383102 2601.0 215.051956 64283.0 245.063446 2688.0 331.077698 3365.0 359.072144 39476.0 377.083801 1940570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123848 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Chlorogenic Acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m1/s1 INCHIAUX=CWVRJTMFETXNAD-ISDGXQLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123848 SCANS=21412 50.89959 2350.0 53.039021 3570.0 65.038979 5055.0 67.054649 5037.0 68.328873 2378.0 69.033813 4080.0 79.054367 27180.0 83.049347 24171.0 83.426376 2903.0 85.028427 3228.0 89.038712 187768.0 90.043083 2429.0 93.033577 6107.0 94.470627 2688.0 95.049683 3397.0 107.049057 69547.0 111.043602 13467.0 112.440613 2347.0 117.033447 254576.0 119.446426 2717.0 135.044006 601842.0 139.039047 3319.0 145.028336 383864.0 163.03894 2391165.0 171.209778 2773.0 181.049606 9828.0 183.150162 2753.0 186.054688 3238.0 213.918808 3233.0 218.867996 3628.0 223.118668 13907.0 261.63205 2806.0 337.090546 5027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123849 PEPMASS=707.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Chlorogenic Acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m1/s1 INCHIAUX=CWVRJTMFETXNAD-ISDGXQLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123849 SCANS=21413 71.013657 3926.0 73.029358 2887.0 82.401176 3729.0 85.029404 85488.0 87.008636 11812.0 92.378929 3085.0 93.034737 28899.0 107.544563 3362.0 109.029099 5406.0 111.045502 11301.0 127.040237 21501.0 135.045349 6918.0 161.025192 22658.0 171.030823 5332.0 173.045959 16849.0 179.034241 4309.0 191.056381 1068342.0 193.094818 2921.0 225.495316 3089.0 353.088165 209485.0 382.757538 3085.0 397.080383 3113.0 459.360352 3747.0 555.650024 3545.0 616.415833 3215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123850 PEPMASS=490.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={1-[(4-fluorophenyl)methyl]-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)}-N- benzamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1 INCHI=InChI=1S/C30H22FN3O3/c31-22-17-15-20(16-18-22)19-34-25-14-8-7-13-24(25)26(29(36)32-23-11-5-2-6-12-23)27(30(34)37)33-28(35)21-9-3-1-4-10-21/h1-18H,19H2,(H,32,36)(H,33,35) INCHIAUX=LCFQUJGFDLRXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123850 SCANS=21414 57.599041 2240.0 57.748501 2531.0 63.36644 2169.0 63.540642 2314.0 88.17791 2299.0 104.290131 3171.0 131.037476 85742.0 131.04776 4264.0 131.846771 2737.0 138.053665 2850.0 156.032822 10799.0 157.041 14020.0 160.695892 2725.0 201.886673 2520.0 233.072052 2780.0 240.083511 42599.0 257.315399 3349.0 265.078217 9807.0 266.042358 3036.0 371.12085 43536.0 490.157227 63166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123851 PEPMASS=514.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={1-[(4-fluorophenyl)methyl]-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)}-N- benzamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1 INCHI=InChI=1S/C30H22FN3O3/c31-22-17-15-20(16-18-22)19-34-25-14-8-7-13-24(25)26(29(36)32-23-11-5-2-6-12-23)27(30(34)37)33-28(35)21-9-3-1-4-10-21/h1-18H,19H2,(H,32,36)(H,33,35) INCHIAUX=LCFQUJGFDLRXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123851 SCANS=21415 50.46439 2344.0 66.738998 2588.0 73.950417 2742.0 92.372711 3528.0 104.282097 2880.0 105.033493 22689.0 109.044769 3409.0 124.265678 2537.0 136.201324 3886.0 180.080627 12656.0 269.733032 2970.0 274.06369 12729.0 377.106232 2741.0 393.10141 4081.0 397.968201 2732.0 421.095337 177304.0 470.165771 3136.0 496.147003 5555.0 496.343628 2874.0 514.153137 322211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123852 PEPMASS=492.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME={1-[(4-fluorophenyl)methyl]-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)}-N- benzamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1 INCHI=InChI=1S/C30H22FN3O3/c31-22-17-15-20(16-18-22)19-34-25-14-8-7-13-24(25)26(29(36)32-23-11-5-2-6-12-23)27(30(34)37)33-28(35)21-9-3-1-4-10-21/h1-18H,19H2,(H,32,36)(H,33,35) INCHIAUX=LCFQUJGFDLRXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123852 SCANS=21416 51.98167 2411.0 53.039082 21662.0 71.851227 2364.0 73.944702 3021.0 95.049362 4515.0 105.033493 267955.0 109.04483 160736.0 109.681648 2425.0 125.617241 2687.0 132.254227 2598.0 176.393585 3708.0 206.950516 3011.0 338.722198 2782.0 355.125 2704.0 399.113464 188536.0 420.985352 2612.0 428.312683 2613.0 446.500305 2569.0 458.349304 2976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123853 PEPMASS=981.322 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME={1-[(4-fluorophenyl)methyl]-2-oxo-3-(phenylcarbonylamino)(4-hydroquinolyl)}-N- benzamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(N=C(O)c2ccccc2)c(C(O)=Nc2ccccc2)c2ccccc2n1Cc1ccc(F)cc1 INCHI=InChI=1S/C30H22FN3O3/c31-22-17-15-20(16-18-22)19-34-25-14-8-7-13-24(25)26(29(36)32-23-11-5-2-6-12-23)27(30(34)37)33-28(35)21-9-3-1-4-10-21/h1-18H,19H2,(H,32,36)(H,33,35) INCHIAUX=LCFQUJGFDLRXLW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123853 SCANS=21417 71.09758 4593.0 109.635078 3845.0 118.658546 3811.0 125.565178 4110.0 131.037903 152641.0 156.033554 18267.0 157.041412 27288.0 174.814667 3842.0 179.948624 4404.0 181.039032 4347.0 233.072647 4879.0 240.083618 78653.0 265.079254 21377.0 313.68869 4295.0 371.119202 33311.0 490.157349 248623.0 490.237396 8641.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123854 PEPMASS=457.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[11.5.2.1<1,8>.0<2,7>.0<12, 21>.0<16,19>]henicosa-2,4,6-trien-11-yloxy)acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4C(=O)C(=O)C(CC41)C1C(OCC(=O)O)CC(=O)N2C13 INCHI=InChI=1S/C23H24N2O8/c1-31-13-6-11-12(7-14(13)32-2)25-17(26)8-15(33-9-18(27)28)19-10-5-16-23(11,21(19)25)3-4-24(16)22(30)20(10)29/h6-7,10,15-16,19,21H,3-5,8-9H2,1-2H3,(H,27,28) INCHIAUX=XJFDJPYPGIYKFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123854 SCANS=21418 53.038841 5869.0 55.0182 16502.0 65.038742 14477.0 67.050774 7268.0 67.054558 141205.0 68.049843 25646.0 70.065262 6164.0 73.959923 4083.0 79.054352 35427.0 82.40818 4289.0 91.0541 18443.0 94.064774 3868.0 95.048721 4360.0 96.044342 100624.0 98.059929 18284.0 101.61409 3109.0 105.03318 4150.0 105.069107 5166.0 106.763969 3627.0 107.048897 17716.0 110.059677 5971.0 110.994186 3472.0 122.059753 5008.0 131.085098 7163.0 132.04393 14125.0 145.065033 3858.0 146.059952 3761.0 148.075684 13164.0 158.059509 13393.0 160.075256 22653.0 161.08313 5940.0 162.054596 6806.0 166.086731 28716.0 172.0755 16268.0 173.083435 82720.0 174.054489 7595.0 174.090576 4457.0 176.069611 7226.0 176.35881 3309.0 177.077972 78268.0 184.075592 14278.0 188.071228 30094.0 189.077576 40168.0 190.085785 39494.0 191.093246 4678.0 192.065323 39913.0 192.101807 5619.0 195.068008 3671.0 196.07515 31062.0 197.083191 34715.0 198.090637 20032.0 200.069794 44100.0 202.086349 13754.0 203.093887 65358.0 204.066895 32516.0 204.101456 197864.0 206.079941 4945.0 207.076004 5256.0 208.074631 4214.0 209.084793 4654.0 210.090561 54253.0 211.098618 136973.0 212.069656 30958.0 212.106125 12649.0 213.077698 15387.0 214.085892 16464.0 215.095032 119471.0 216.10199 34350.0 218.081451 7421.0 221.681458 3314.0 222.090347 7900.0 223.0979 6628.0 224.07045 17255.0 224.107101 24938.0 225.078217 15952.0 226.085602 60331.0 227.093384 63001.0 228.064453 7630.0 228.101456 46993.0 230.080704 6201.0 230.118118 4899.0 231.111923 20133.0 232.096176 14426.0 234.092651 4453.0 236.071365 31111.0 236.10524 26564.0 237.077515 12874.0 237.113052 14036.0 238.08551 46749.0 238.121719 16092.0 239.09375 53974.0 240.065414 12291.0 240.101456 184464.0 241.110229 28505.0 242.081116 12881.0 242.11702 200985.0 243.077133 16764.0 244.081726 25479.0 245.092133 4740.0 246.098358 6945.0 247.107666 4188.0 248.106903 4024.0 249.114792 4994.0 250.085358 29531.0 250.118759 4869.0 251.09404 92911.0 251.128372 14521.0 252.065964 29040.0 252.10112 120329.0 253.072586 4340.0 253.108063 24146.0 254.080002 36025.0 254.116364 71798.0 255.090393 33539.0 255.122253 34659.0 256.096924 44256.0 256.125092 6278.0 258.111176 17600.0 259.107086 857948.0 264.101471 41791.0 265.104523 7364.0 266.080627 26484.0 266.116516 69827.0 267.088135 97833.0 267.119873 8866.0 268.09671 151402.0 268.131927 28025.0 269.10257 6052.0 270.111694 982539.0 276.100372 7027.0 277.107391 6682.0 278.083923 3792.0 278.117584 18213.0 279.124695 37482.0 280.062164 6029.0 280.0961 64258.0 280.129669 15375.0 281.102386 27760.0 282.111969 254351.0 282.147278 20167.0 283.119293 124465.0 284.125763 21826.0 285.122681 15664.0 291.112579 4170.0 292.094147 4485.0 293.099579 5227.0 294.108673 23552.0 295.116882 15617.0 296.126831 36288.0 297.133942 22505.0 308.093781 30017.0 308.122589 26967.0 309.122314 19156.0 310.105347 7883.0 310.143005 55111.0 311.140015 30793.0 322.129761 13457.0 325.115356 7724.0 325.153809 65372.0 335.135925 4830.0 337.115845 13638.0 338.123138 7640.0 353.148529 739889.0 381.143707 137246.0 383.159332 4505.0 411.15509 48649.0 429.165314 27169.0 439.148346 102380.0 457.15918 2334961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123855 PEPMASS=479.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[11.5.2.1<1,8>.0<2,7>.0<12, 21>.0<16,19>]henicosa-2,4,6-trien-11-yloxy)acetic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4C(=O)C(=O)C(CC41)C1C(OCC(=O)O)CC(=O)N2C13 INCHI=InChI=1S/C23H24N2O8/c1-31-13-6-11-12(7-14(13)32-2)25-17(26)8-15(33-9-18(27)28)19-10-5-16-23(11,21(19)25)3-4-24(16)22(30)20(10)29/h6-7,10,15-16,19,21H,3-5,8-9H2,1-2H3,(H,27,28) INCHIAUX=XJFDJPYPGIYKFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123855 SCANS=21419 52.8974 2465.0 70.201927 2842.0 197.938995 2935.0 251.620102 3223.0 319.030884 3128.0 421.135254 14025.0 435.112915 6046.0 463.108154 48563.0 464.118622 5878.0 479.141449 3141929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123856 PEPMASS=455.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[11.5.2.1<1,8>.0<2,7>.0<12, 21>.0<16,19>]henicosa-2,4,6-trien-11-yloxy)acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4C(=O)C(=O)C(CC41)C1C(OCC(=O)O)CC(=O)N2C13 INCHI=InChI=1S/C23H24N2O8/c1-31-13-6-11-12(7-14(13)32-2)25-17(26)8-15(33-9-18(27)28)19-10-5-16-23(11,21(19)25)3-4-24(16)22(30)20(10)29/h6-7,10,15-16,19,21H,3-5,8-9H2,1-2H3,(H,27,28) INCHIAUX=XJFDJPYPGIYKFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123856 SCANS=21420 75.0084 129042.0 82.415848 2861.0 99.530861 2644.0 150.678101 2550.0 166.321259 2528.0 188.728897 2603.0 225.941086 2298.0 229.665863 2324.0 337.880676 3222.0 351.903656 2668.0 469.740936 2400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123857 PEPMASS=911.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4,5-dimethoxy-9,14,15-trioxo-8,16-diazahexacyclo[11.5.2.1<1,8>.0<2,7>.0<12, 21>.0<16,19>]henicosa-2,4,6-trien-11-yloxy)acetic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4C(=O)C(=O)C(CC41)C1C(OCC(=O)O)CC(=O)N2C13 INCHI=InChI=1S/C23H24N2O8/c1-31-13-6-11-12(7-14(13)32-2)25-17(26)8-15(33-9-18(27)28)19-10-5-16-23(11,21(19)25)3-4-24(16)22(30)20(10)29/h6-7,10,15-16,19,21H,3-5,8-9H2,1-2H3,(H,27,28) INCHIAUX=XJFDJPYPGIYKFI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123857 SCANS=21421 72.992813 6109.0 73.967148 4834.0 74.596207 3620.0 75.008476 811821.0 118.675301 4420.0 146.557343 3659.0 151.212906 4077.0 157.996246 4766.0 208.241425 21462.0 259.440247 3781.0 269.149597 3595.0 627.506287 4359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123858 PEPMASS=382.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-butoxyphenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylene]isoxazol-5-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=Cc2ccc(OCC)cc2O)cc1 INCHI=InChI=1S/C22H23NO5/c1-3-5-12-27-17-9-6-15(7-10-17)21-19(22(25)28-23-21)13-16-8-11-18(26-4-2)14-20(16)24/h6-11,13-14,24H,3-5,12H2,1-2H3/b19-13- INCHIAUX=YFNWQJFEZDDBTK-UYRXBGFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123858 SCANS=21422 55.018311 4859.0 57.067871 2840.0 57.070389 24371.0 65.038933 45440.0 66.740471 2499.0 68.997414 5746.0 71.0131 10193.0 92.377777 2526.0 111.044037 15243.0 112.398956 2698.0 118.657539 3188.0 121.028473 1430353.0 124.805939 2424.0 130.05806 2578.0 136.21611 3241.0 140.578461 2748.0 177.090958 857852.0 211.789322 2400.0 234.205994 2334.0 234.741333 2614.0 382.278198 10228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123859 PEPMASS=404.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-butoxyphenyl)-4-[(4-ethoxy-2-hydroxyphenyl)methylene]isoxazol-5-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=Cc2ccc(OCC)cc2O)cc1 INCHI=InChI=1S/C22H23NO5/c1-3-5-12-27-17-9-6-15(7-10-17)21-19(22(25)28-23-21)13-16-8-11-18(26-4-2)14-20(16)24/h6-11,13-14,24H,3-5,12H2,1-2H3/b19-13- INCHIAUX=YFNWQJFEZDDBTK-UYRXBGFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123859 SCANS=21423 77.347107 2621.0 91.236794 2700.0 95.802994 2517.0 104.286743 2936.0 105.54081 2481.0 141.647781 2886.0 193.902328 2445.0 218.577972 2930.0 220.626648 3356.0 340.784821 2602.0 404.146362 1885199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123860 PEPMASS=692.442 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-{N-[4-(phenyldiazenyl)phenyl]carbamoyl} pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(N=Nc6ccccc6)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C44H57N3O4/c1-28(48)51-36-19-20-42(6)35(39(36,2)3)18-21-44(8)37(42)34(49)26-32-33-27-41(5,23-22-40(33,4)24-25-43(32,44)7)38(50)45-29-14-16-31(17-15-29)47-46-30-12-10-9-11-13-30/h9-17,26,33,35-37H,18-25,27H2,1-8H3,(H,45,50)/b47-46+ INCHIAUX=FVLNZPLZBXQIAL-CPHIHMHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123860 SCANS=21424 50.015511 17895.0 51.023449 37608.0 53.002701 5552.0 53.039082 133859.0 55.018372 22292.0 55.054668 68530.0 57.070351 43574.0 59.049709 6716.0 65.038986 28086.0 67.054642 251723.0 69.033913 41955.0 69.070297 191718.0 71.049202 8105.0 71.085968 5341.0 77.038681 39403.0 79.054527 204066.0 80.948143 7532.0 81.033684 49557.0 81.070152 823152.0 82.393867 4826.0 83.0494 158272.0 83.085823 93432.0 84.329536 4664.0 85.065147 9717.0 90.976784 19527.0 91.054359 214608.0 92.049606 19166.0 92.370453 4780.0 93.059082 8611.0 93.070023 494899.0 95.049309 165173.0 95.085648 951542.0 97.064819 65857.0 97.101357 55181.0 103.054176 10811.0 105.044693 83168.0 105.069893 619767.0 107.049248 15598.0 107.085548 748142.0 109.064713 71607.0 109.101173 389536.0 111.080078 34798.0 111.117599 5499.0 115.054123 7024.0 117.069809 44752.0 119.085533 1027352.0 121.064903 65565.0 121.101181 606713.0 123.080437 68372.0 123.116798 204181.0 125.095703 9091.0 128.062317 5888.0 129.069962 27944.0 130.078049 5897.0 131.085602 171077.0 133.06488 24013.0 133.101166 740923.0 135.08049 139933.0 135.11673 403011.0 137.096252 38044.0 137.132401 66545.0 138.9487 4901.0 139.111755 20137.0 141.069733 7417.0 142.077576 19367.0 143.085464 106306.0 144.093582 19350.0 145.101135 233053.0 146.109024 26934.0 147.080597 82690.0 147.116745 476193.0 149.096054 243700.0 149.132416 86607.0 151.111786 10422.0 153.127747 8247.0 155.085434 24324.0 156.093445 23295.0 157.101105 164140.0 157.955521 4604.0 157.969589 6489.0 158.108826 32388.0 159.079788 33984.0 159.116776 211789.0 160.12471 26065.0 161.096207 162914.0 161.132355 212240.0 161.146591 8836.0 163.111481 48638.0 163.148209 26235.0 167.086624 6445.0 169.101273 43968.0 170.109222 18172.0 171.116714 122642.0 172.124359 10344.0 173.098465 67278.0 173.132431 274695.0 174.10434 7931.0 174.140701 7212.0 175.111771 133691.0 175.147995 393604.0 177.127701 18086.0 177.164017 30482.0 181.1008 5576.0 182.108963 10304.0 183.116791 51969.0 184.12529 19423.0 185.097321 5741.0 185.132797 51274.0 187.111862 42796.0 187.147827 126535.0 189.128357 86778.0 189.163574 616982.0 191.143478 10855.0 191.178986 40635.0 195.11763 6849.0 196.087128 79895.0 197.132553 64088.0 198.102524 281579.0 199.086731 19761.0 199.113449 6819.0 199.147995 137213.0 200.120056 5256.0 201.127274 36675.0 201.163284 39615.0 203.143127 20753.0 209.131592 9919.0 210.138794 5385.0 211.148193 46978.0 213.128204 7003.0 213.163666 35233.0 215.142349 56160.0 215.179977 16794.0 217.158417 135007.0 223.147858 16892.0 224.083115 6976.0 224.156952 5132.0 225.164612 24909.0 227.142426 5803.0 227.17984 22402.0 229.158661 7162.0 229.194717 7280.0 231.174774 7837.0 235.147552 6522.0 235.171417 4765.0 236.155045 5488.0 237.164169 19012.0 239.179443 16095.0 241.160049 5387.0 241.195297 18341.0 243.211456 11193.0 245.19017 7784.0 249.163116 6343.0 251.180634 8820.0 253.194321 34213.0 255.175308 5706.0 255.209061 7596.0 257.190643 7479.0 267.209839 10774.0 271.204865 39150.0 277.179626 7736.0 281.187225 4717.0 285.221619 6110.0 389.322235 9130.0 407.332703 35834.0 414.255066 28504.0 467.35199 64064.0 614.40448 6017.0 632.421997 74229.0 651.538269 5265.0 692.441772 4553057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123861 PEPMASS=690.428 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-{N-[4-(phenyldiazenyl)phenyl]carbamoyl} pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(N=Nc6ccccc6)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C44H57N3O4/c1-28(48)51-36-19-20-42(6)35(39(36,2)3)18-21-44(8)37(42)34(49)26-32-33-27-41(5,23-22-40(33,4)24-25-43(32,44)7)38(50)45-29-14-16-31(17-15-29)47-46-30-12-10-9-11-13-30/h9-17,26,33,35-37H,18-25,27H2,1-8H3,(H,45,50)/b47-46+ INCHIAUX=FVLNZPLZBXQIAL-CPHIHMHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123861 SCANS=21425 59.013371 14699.0 62.784641 3043.0 68.777184 3530.0 69.76033 3002.0 73.989273 3279.0 82.40078 5462.0 90.034889 15510.0 91.828987 3936.0 92.377548 3618.0 94.029846 17561.0 96.883881 3188.0 99.486038 3224.0 107.037659 4876.0 133.889587 3526.0 168.081894 33502.0 196.08812 1969165.0 216.347946 3605.0 223.075287 7887.0 232.404526 3575.0 264.673431 3374.0 405.317352 4481.0 465.340149 5762.0 527.059387 3791.0 609.042175 3996.0 690.428528 1240984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123862 PEPMASS=714.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-{N-[4-(phenyldiazenyl)phenyl]carbamoyl} pentacyclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(N=Nc6ccccc6)cc5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C44H57N3O4/c1-28(48)51-36-19-20-42(6)35(39(36,2)3)18-21-44(8)37(42)34(49)26-32-33-27-41(5,23-22-40(33,4)24-25-43(32,44)7)38(50)45-29-14-16-31(17-15-29)47-46-30-12-10-9-11-13-30/h9-17,26,33,35-37H,18-25,27H2,1-8H3,(H,45,50)/b47-46+ INCHIAUX=FVLNZPLZBXQIAL-CPHIHMHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123862 SCANS=21426 55.054779 4806.0 67.054657 6930.0 69.070297 6840.0 72.019753 3742.0 79.054581 5802.0 81.070129 24811.0 82.394753 4374.0 91.054428 5725.0 93.07 20343.0 95.085602 44852.0 105.07 17241.0 107.085472 21522.0 109.10128 20796.0 110.542664 3249.0 114.868446 3677.0 119.085098 25124.0 121.101318 20596.0 123.117172 5933.0 133.10144 20371.0 135.079773 6068.0 135.117203 12752.0 145.101273 5846.0 147.117249 8437.0 157.101303 5831.0 159.116684 12960.0 159.369614 2929.0 173.132416 4148.0 175.148056 7510.0 180.146515 3439.0 189.163589 4539.0 196.086456 3674.0 199.1474 4353.0 211.148972 3713.0 251.769699 3669.0 575.772766 3894.0 613.615845 4084.0 654.403992 86183.0 714.424133 2924958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123863 PEPMASS=554.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H30BrNO6/c1-4-35-23-15-19(12-20(29)27(23)32)25-24(28(33)36-11-10-34-3)16(2)30-21-13-18(14-22(31)26(21)25)17-8-6-5-7-9-17/h5-9,12,15,18,25,30,32H,4,10-11,13-14H2,1-3H3 INCHIAUX=RKNJSWMVVBCSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123863 SCANS=21427 78.918747 2529678.0 106.029587 13057.0 126.143311 3108.0 144.04541 13308.0 148.040497 4920.0 149.048157 4143.0 158.061569 6113.0 181.036514 3972.0 185.932266 451010.0 186.822525 3064.0 186.940018 265982.0 188.03447 3760.0 206.096725 7444.0 208.096695 7931.0 209.121384 3526.0 214.971558 79957.0 218.097519 15522.0 220.076797 68392.0 224.072342 7382.0 224.384491 3578.0 225.078979 13140.0 234.092606 85239.0 236.107895 79855.0 238.051407 5940.0 238.087051 20359.0 250.087357 26902.0 260.092621 37998.0 262.087067 20109.0 262.117615 3215.0 264.066498 23515.0 280.09671 3537.0 298.12149 3368.0 313.110657 5895.0 323.117065 29484.0 338.139648 127377.0 340.097626 7542.0 341.105377 18012.0 342.111115 4221.0 357.971283 3496.0 362.056824 3571.0 368.09259 6607.0 369.100006 6257.0 370.106964 7741.0 420.023438 15604.0 422.038025 19367.0 434.000305 14231.0 448.018951 5689.0 450.035553 4692.0 478.068237 15163.0 554.118713 2175867.0 1056.124146 4274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123864 PEPMASS=556.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H30BrNO6/c1-4-35-23-15-19(12-20(29)27(23)32)25-24(28(33)36-11-10-34-3)16(2)30-21-13-18(14-22(31)26(21)25)17-8-6-5-7-9-17/h5-9,12,15,18,25,30,32H,4,10-11,13-14H2,1-3H3 INCHIAUX=RKNJSWMVVBCSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123864 SCANS=21428 68.746696 2981.0 73.942284 3302.0 90.96463 2865.0 91.054222 3902.0 115.24263 3347.0 117.057091 4808.0 122.060127 33988.0 131.073181 4345.0 132.044495 3280.0 132.080994 19296.0 133.052689 3366.0 150.055008 210064.0 157.945923 3703.0 158.060089 16768.0 160.039551 20507.0 160.075836 12619.0 164.071228 4732.0 176.070694 32886.0 178.049942 519365.0 186.055069 19141.0 191.0578 15054.0 192.06546 12842.0 204.065704 132623.0 212.071045 5460.0 236.108047 28841.0 240.06488 18237.0 240.098297 3764.0 241.071869 5330.0 264.102539 41035.0 266.919861 3128.0 268.060394 17242.0 282.112335 651370.0 296.128418 5104.0 304.289551 3817.0 316.134918 3862.0 319.989594 5003.0 325.144165 3636.0 340.154053 807412.0 344.127502 11118.0 372.120667 16405.0 372.253357 2885.0 393.682709 3243.0 434.038513 4867.0 451.04303 4405.0 480.080353 101653.0 574.015808 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123865 PEPMASS=578.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H30BrNO6/c1-4-35-23-15-19(12-20(29)27(23)32)25-24(28(33)36-11-10-34-3)16(2)30-21-13-18(14-22(31)26(21)25)17-8-6-5-7-9-17/h5-9,12,15,18,25,30,32H,4,10-11,13-14H2,1-3H3 INCHIAUX=RKNJSWMVVBCSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123865 SCANS=21429 61.315281 2824.0 66.915649 3278.0 73.868233 2899.0 73.945831 4054.0 84.820869 3088.0 168.181213 3148.0 185.374664 3894.0 578.115173 2559421.0 595.167786 3139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123866 PEPMASS=600.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1, 4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H30BrNO6/c1-4-35-23-15-19(12-20(29)27(23)32)25-24(28(33)36-11-10-34-3)16(2)30-21-13-18(14-22(31)26(21)25)17-8-6-5-7-9-17/h5-9,12,15,18,25,30,32H,4,10-11,13-14H2,1-3H3 INCHIAUX=RKNJSWMVVBCSJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123866 SCANS=21430 73.959679 3903.0 77.19146 3061.0 78.91877 53355.0 79.158508 2698.0 82.406601 4335.0 104.289673 2586.0 117.394737 2651.0 118.661888 3472.0 185.931534 2997.0 193.309967 3275.0 207.573288 16941.0 221.580978 2728.0 244.298798 2714.0 295.361145 3045.0 403.322296 3194.0 554.118835 40327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123867 PEPMASS=410.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chlorophenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DYYXYCYEWPMGMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123867 SCANS=21431 50.476311 2387.0 53.373779 2535.0 58.664169 2669.0 73.308029 3315.0 82.412117 3815.0 104.306427 2866.0 109.723343 3068.0 116.050873 5200.0 126.011673 114390.0 128.050613 370213.0 130.06572 14701.0 131.037781 17588.0 142.066086 26771.0 144.045471 79684.0 146.061035 42185.0 151.607452 2688.0 155.037537 10204.0 156.045456 97000.0 156.082077 3900.0 157.053391 131545.0 158.024857 6751.0 158.061508 6190.0 163.418274 3126.0 172.040604 86035.0 172.076721 3314.0 174.056427 32065.0 176.035553 11306.0 183.033524 11058.0 184.040588 395500.0 185.04892 5729.0 196.064362 13203.0 199.087372 3434.0 202.050903 4573.0 213.140198 3738.0 214.12468 4633.0 215.082275 17934.0 215.119705 40306.0 225.104095 13624.0 229.134766 26762.0 231.114868 5169.0 243.11409 335885.0 257.1297 115231.0 259.108856 69200.0 283.108856 106322.0 283.144379 2887.0 305.990387 4019.0 410.127991 906415.0 412.672791 3128.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123868 PEPMASS=412.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chlorophenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DYYXYCYEWPMGMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123868 SCANS=21432 61.339298 2554.0 63.24535 3046.0 72.044853 78598.0 72.080971 4836.0 73.940536 2360.0 73.952377 2960.0 86.091331 3706.0 86.096733 72043.0 92.376297 2876.0 100.075829 238130.0 104.282997 3083.0 105.057487 3934.0 128.049759 5591.0 128.214188 2442.0 130.06517 50935.0 133.052216 33696.0 135.482513 2970.0 143.072678 3824.0 146.06012 5421.0 155.060516 48712.0 156.044327 11847.0 157.052292 16144.0 157.076324 2742.0 157.968277 3187.0 158.060135 62553.0 158.096588 50493.0 161.04541 2966.0 183.091812 4717.0 184.099579 82482.0 185.107407 12541.0 186.054962 29947.0 201.102097 14587.0 213.138901 11096.0 216.089996 50477.0 227.081757 19295.0 229.099197 4290.0 229.133301 13234.0 245.128555 214339.0 247.786163 2566.0 257.128357 233352.0 263.988129 3021.0 285.123322 601025.0 298.154999 11087.0 412.112488 3009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123869 PEPMASS=434.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chlorophenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DYYXYCYEWPMGMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123869 SCANS=21433 57.750401 2814.0 59.860851 2793.0 124.96579 2864.0 145.002563 6228.0 210.660019 4056.0 363.050171 30985.0 368.420837 3274.0 408.648468 3847.0 416.112671 16226.0 434.124084 4440001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123870 PEPMASS=456.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chlorophenyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DYYXYCYEWPMGMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123870 SCANS=21434 52.317631 2059.0 68.404617 2754.0 73.962936 2644.0 92.391747 2743.0 96.591003 2333.0 104.303833 3229.0 128.050812 4844.0 157.994705 3347.0 184.040359 5687.0 243.114609 5041.0 247.954071 2516.0 288.998383 2910.0 329.638306 2997.0 410.127136 23445.0 459.270447 2721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123871 PEPMASS=408.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H19Cl2NO4/c1-3-26-20(25)18-12(2)23(16-8-7-13(24)11-14(16)18)9-10-27-17-6-4-5-15(21)19(17)22/h4-8,11,24H,3,9-10H2,1-2H3 INCHIAUX=PBGXFDRLZUDMGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123871 SCANS=21435 55.59491 3236.0 79.054703 2935.0 80.049782 4810.0 82.421463 3445.0 85.681557 3375.0 89.038773 6144.0 91.054123 5491.0 101.322853 3250.0 101.49617 3178.0 103.054207 13403.0 105.069618 27465.0 107.048927 12173.0 115.053879 5683.0 117.057137 34648.0 117.070137 4809.0 118.064934 15713.0 119.085762 3481.0 120.080612 6877.0 125.015244 55966.0 128.061981 7827.0 129.069748 51994.0 130.064713 33364.0 131.048996 20808.0 131.072922 192448.0 132.057083 5633.0 132.080887 46330.0 133.052216 104609.0 133.064346 14750.0 133.088135 8060.0 134.059784 6657.0 141.057907 3203.0 144.080521 39757.0 145.052292 98091.0 145.064484 13866.0 145.088196 31531.0 146.059921 175829.0 146.096268 246470.0 147.067749 327922.0 148.075363 32060.0 149.047058 5524.0 153.010162 6566.0 154.017731 57499.0 154.064682 4516.0 156.080551 39063.0 157.065506 3172.0 158.05986 69758.0 158.073547 4619.0 158.0961 4603.0 158.976883 6596.0 159.067841 170494.0 159.104813 7956.0 160.075607 1474861.0 160.991425 13359.0 162.054291 4600.0 170.629456 3875.0 172.039536 3959.0 172.075485 159853.0 173.047089 1149663.0 173.083237 628867.0 174.055634 42345.0 174.091187 579560.0 175.0625 33696.0 175.098953 136833.0 176.070084 4738.0 176.107101 7231.0 186.054749 77566.0 186.092285 5630.0 186.970398 5080.0 187.098633 24411.0 188.071457 6336.0 188.106827 93118.0 188.125031 5691.0 188.986664 37230.0 190.049408 3457.0 191.056534 4870.0 200.070511 142937.0 201.078171 172918.0 202.122375 87911.0 203.128555 11188.0 204.065292 83222.0 208.052994 3378.0 209.556412 3377.0 212.606277 4544.0 218.0811 38714.0 219.090073 4262.0 220.705566 3283.0 231.417221 4211.0 233.07019 3186.0 246.111664 30785.0 268.055176 4745.0 335.046936 103866.0 336.020111 4976.0 336.054657 240481.0 362.033905 1316042.0 364.033356 4983.0 364.085602 158910.0 380.044006 135785.0 408.075684 1263652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123872 PEPMASS=452.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C20H19Cl2NO4/c1-3-26-20(25)18-12(2)23(16-8-7-13(24)11-14(16)18)9-10-27-17-6-4-5-15(21)19(17)22/h4-8,11,24H,3,9-10H2,1-2H3 INCHIAUX=PBGXFDRLZUDMGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123872 SCANS=21436 74.563477 2327.0 89.075493 2616.0 91.920227 2237.0 98.611343 2369.0 104.323433 2955.0 118.694321 2573.0 158.034088 3198.0 208.539124 2637.0 447.842163 2358.0 451.983215 2848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123873 PEPMASS=442.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VTCFMCIYWFRGOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123873 SCANS=21437 76.06002 2640.0 80.870796 2558.0 82.418114 2551.0 84.825073 2522.0 97.62426 2567.0 111.690063 2584.0 116.050591 17766.0 123.330002 2561.0 126.011436 26524.0 128.050583 63401.0 130.066101 61074.0 142.065674 3255.0 144.04538 54494.0 146.061142 3938.0 156.068848 3515.0 158.048172 30031.0 158.061417 62435.0 160.040161 3567.0 172.039902 10859.0 176.07196 20166.0 183.094574 2935.0 184.040512 19312.0 197.108231 13173.0 199.124115 31500.0 209.078964 9536.0 213.103043 33455.0 215.118896 3959.0 226.104721 2637.0 229.097763 41329.0 233.200348 2370.0 240.928207 2479.0 250.79599 2658.0 256.044037 3780.0 269.093781 15129.0 275.105316 4145.0 279.032318 15856.0 311.05777 13665.0 396.111725 348661.0 442.094696 13721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123874 PEPMASS=396.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VTCFMCIYWFRGOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123874 SCANS=21438 59.013329 15223.0 61.987709 4590.0 65.998039 3854.0 86.060669 4533.0 92.050217 15693.0 98.024399 12332.0 100.076736 17130.0 101.195793 3202.0 104.305557 3222.0 111.147957 2921.0 115.054947 14961.0 116.050507 107725.0 126.011574 193936.0 128.050537 464650.0 130.066177 449431.0 131.038071 5639.0 132.04541 13500.0 142.029663 12808.0 142.065918 33617.0 143.061508 6887.0 144.045471 390309.0 144.081635 19477.0 146.06105 13935.0 156.046021 44526.0 156.069046 52228.0 157.05336 11280.0 157.077301 48722.0 158.048172 216983.0 158.061188 381861.0 160.040314 80640.0 160.076187 4340.0 167.061569 3478.0 169.077499 6410.0 172.04039 84979.0 174.056351 38210.0 176.071686 128949.0 182.048111 16674.0 183.056625 3834.0 183.092529 14790.0 184.040421 138496.0 191.947723 4085.0 195.092728 12759.0 197.10817 71135.0 199.124008 228299.0 201.103317 75526.0 202.050995 82945.0 213.103409 244655.0 215.119003 28910.0 225.103058 6217.0 228.029709 3956.0 229.098068 308243.0 231.113358 4865.0 243.113663 66811.0 245.093018 74201.0 260.17392 3748.0 269.093445 121560.0 275.104004 73796.0 311.059296 324483.0 337.042786 3142.0 396.111816 1360281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123875 PEPMASS=398.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VTCFMCIYWFRGOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123875 SCANS=21439 61.671459 3034.0 70.06543 21908.0 72.080978 6545.0 86.060417 41104.0 118.065086 3117.0 128.049438 192409.0 130.065155 735573.0 132.044052 15994.0 133.052338 45543.0 144.044281 88679.0 145.052567 4432.0 145.920746 3282.0 146.060028 464856.0 149.710846 3016.0 155.059875 4030.0 156.044357 35712.0 157.052505 4911.0 157.07608 48124.0 158.060028 578580.0 161.047424 4182.0 171.055359 4914.0 172.039856 3471.0 173.070999 67986.0 174.054138 5038.0 177.082443 5765.0 181.112885 5825.0 182.096222 5299.0 183.055054 12275.0 186.054794 68221.0 187.122437 14848.0 191.026672 4328.0 199.049957 19080.0 199.122559 12577.0 201.065704 81769.0 213.102341 6466.0 215.117844 51623.0 219.021423 18749.0 220.022797 5399.0 231.112656 989535.0 235.014603 3884.0 243.112656 1003174.0 254.126907 4320.0 261.121185 3659.0 263.01059 112899.0 264.01709 4621.0 265.02536 12202.0 271.107483 2505736.0 284.139771 66104.0 365.992859 38467.0 398.018616 46555.0 398.081604 8351.0 405.464935 3439.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123876 PEPMASS=442.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]a cetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H19ClFN3O4/c23-17-11-14(5-6-18(17)24)25-20(28)13-27-19-4-2-1-3-15(19)16(12-21(27)29)22(30)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,28) INCHIAUX=UQHVBCOWKLDEIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123876 SCANS=21440 52.895988 2426.0 55.848961 2316.0 62.716179 3289.0 82.414909 2780.0 86.060837 15219.0 95.685951 2089.0 107.198921 2385.0 128.050537 87115.0 130.066269 22795.0 131.037796 2924.0 142.066055 3528.0 144.002121 21909.0 144.045441 55947.0 146.061356 15154.0 156.045609 28757.0 157.053497 37509.0 158.060928 32329.0 172.040283 32087.0 174.056091 15433.0 181.076889 3753.0 184.040314 143238.0 188.035202 2563.0 202.051254 6065.0 224.477509 2731.0 229.098495 12760.0 257.093353 108429.0 257.12207 4733.0 271.109009 48205.0 273.08847 15169.0 297.088623 38326.0 330.894623 2677.0 417.212891 2443.0 442.097748 351279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123877 PEPMASS=444.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]a cetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H19ClFN3O4/c23-17-11-14(5-6-18(17)24)25-20(28)13-27-19-4-2-1-3-15(19)16(12-21(27)29)22(30)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,28) INCHIAUX=UQHVBCOWKLDEIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123877 SCANS=21441 63.930729 2344.0 66.74308 2739.0 70.029114 107831.0 72.044762 3229.0 83.003166 3003.0 84.044609 3276.0 100.075706 135105.0 104.28508 3684.0 105.057022 5434.0 114.054977 307836.0 128.049454 10520.0 129.069763 11342.0 130.064987 36871.0 133.052139 33538.0 142.064728 3106.0 144.080078 4052.0 146.060181 5111.0 155.060425 2482.0 156.044571 31085.0 156.080902 20917.0 157.051865 3225.0 158.060181 43988.0 161.046783 4721.0 170.096085 2748.0 171.091003 5009.0 183.091278 6009.0 186.054886 72915.0 195.091568 4094.0 199.085815 15815.0 215.117508 10863.0 227.11792 21033.0 236.360382 2844.0 243.113068 6593.0 259.107452 323470.0 271.107269 276329.0 290.479034 2791.0 299.102112 715527.0 306.998138 2559.0 312.133911 10714.0 351.127411 3030.0 358.916931 2958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123878 PEPMASS=488.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]a cetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H19ClFN3O4/c23-17-11-14(5-6-18(17)24)25-20(28)13-27-19-4-2-1-3-15(19)16(12-21(27)29)22(30)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,28) INCHIAUX=UQHVBCOWKLDEIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123878 SCANS=21442 56.245979 2591.0 60.899391 2557.0 69.003937 2254.0 73.963364 2514.0 80.916573 28501.0 92.390984 2902.0 128.050781 2660.0 130.066437 3330.0 142.066147 9469.0 144.001785 4795.0 144.045685 16324.0 146.061493 4907.0 156.045837 3919.0 156.082001 3016.0 157.987061 2429.0 158.061325 15508.0 168.045944 3865.0 171.958832 3163.0 172.040009 4468.0 174.055634 3123.0 184.040375 17625.0 208.244659 11027.0 224.985596 2366.0 248.922287 2397.0 257.094513 16854.0 273.877289 2673.0 297.086304 2966.0 376.540741 2584.0 429.555206 2530.0 442.097626 50573.0 473.423859 2602.0 488.065613 55235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123879 PEPMASS=466.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]a cetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H19ClFN3O4/c23-17-11-14(5-6-18(17)24)25-20(28)13-27-19-4-2-1-3-15(19)16(12-21(27)29)22(30)26-7-9-31-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,28) INCHIAUX=UQHVBCOWKLDEIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123879 SCANS=21443 69.033859 1723781.0 70.037102 54768.0 70.065392 29711.0 71.03788 4829.0 74.801811 4518.0 75.023514 8509.0 83.055313 7815.0 83.0606 196966.0 84.063293 8571.0 84.068398 115657.0 85.076233 179307.0 86.083908 28129.0 87.091743 23745.0 92.376411 5810.0 97.076157 45331.0 99.09169 40275.0 104.282021 5648.0 109.285637 5800.0 112.996063 13573.0 126.094093 5486.0 128.062393 8085.0 131.085495 6064.0 136.207642 6032.0 138.010437 898408.0 138.995621 8794.0 139.013824 529247.0 140.007431 9290575.0 140.436691 5920.0 140.991058 130393.0 141.002441 4818.0 145.064728 144598.0 147.080063 27412.0 158.018204 125049.0 159.081116 9224.0 161.059402 58237.0 173.059662 27289.0 174.092468 7429.0 175.075272 82561.0 179.034698 5348.0 181.034088 79710.0 182.053818 10107.0 188.105301 6731.0 199.075089 10688.0 206.036591 963700.0 207.040024 1121490.0 207.260544 9769.0 208.033478 17160306.0 208.81015 11402.0 210.04744 44204.0 214.087219 6309.0 216.101456 102294.0 230.116364 11623.0 231.147003 7642.0 249.059601 82317.0 257.128143 146561.0 258.132843 26122.0 259.143707 1852456.0 260.147034 113113.0 261.150238 95657.0 268.090576 44446.0 271.143585 10199.0 327.168945 8423.0 352.096802 7896.0 380.08783 71763.0 414.337097 4825.0 466.096222 446040.0 466.170197 6605221.0 559.64209 5265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123880 PEPMASS=415.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(Z)-3-difluoroboranyloxy-1,3-bis(2,4-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=C(OB(F)F)c2ccc(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C19H19BF2O6/c1-24-12-5-7-14(17(9-12)26-3)16(23)11-19(28-20(21)22)15-8-6-13(25-2)10-18(15)27-4/h5-11H,1-4H3/b19-11- INCHIAUX=OEYBTGKWGCJRSE-ODLFYWEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123880 SCANS=21444 72.937523 18450.0 89.115997 3037.0 91.0541 3566.0 104.281219 4225.0 108.495987 3294.0 113.963364 15041.0 118.64946 4586.0 119.085632 48246.0 131.974258 6675.0 135.043991 59105.0 151.039062 6026.0 164.046524 6932.0 165.054947 39194.0 181.04657 89611.0 194.054626 62706.0 221.04303 7378.0 229.048462 4363.0 236.041794 4594.0 313.104858 31510.0 315.084351 42888.0 330.105927 4427.0 341.100189 42155.0 358.098114 4421.0 373.125153 213725.0 392.158966 3676.0 400.088501 24999.0 412.929321 6243.0 415.113312 7013509.0 417.314728 4673.0 433.122589 54459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123881 PEPMASS=431.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(Z)-3-difluoroboranyloxy-1,3-bis(2,4-dimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=C(OB(F)F)c2ccc(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C19H19BF2O6/c1-24-12-5-7-14(17(9-12)26-3)16(23)11-19(28-20(21)22)15-8-6-13(25-2)10-18(15)27-4/h5-11H,1-4H3/b19-11- INCHIAUX=OEYBTGKWGCJRSE-ODLFYWEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123881 SCANS=21445 60.415791 2555.0 71.212669 2356.0 74.999817 4895.0 83.28566 2353.0 98.984299 71386.0 169.888794 2485.0 190.79454 2680.0 208.952606 3742.0 210.951202 3813.0 300.593018 3120.0 372.128906 5045.0 431.086945 142140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123882 PEPMASS=433.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-tri hydropyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O INCHI=InChI=1S/C21H21ClN2O6/c1-12-17(20(26)30-9-8-29-14-6-4-3-5-7-14)18(24-21(27)23-12)13-10-15(22)19(25)16(11-13)28-2/h3-7,10-11,18,25H,8-9H2,1-2H3,(H2,23,24,27) INCHIAUX=KCGJPQIGKYTZQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123882 SCANS=21446 50.015671 3662.0 51.02346 9259.0 53.039051 24510.0 61.040058 79866.0 65.038986 5915.0 67.018181 79971.0 68.013474 20142.0 68.997757 4849.0 69.992798 5845.0 77.038872 8212.0 81.033501 20334.0 84.044518 258725.0 85.039742 3956.0 88.03936 65288.0 89.038879 19264.0 91.054314 207107.0 93.069878 226144.0 94.028709 64163.0 95.049278 37401.0 96.008034 68010.0 102.04657 15765.0 103.054092 112573.0 105.0336 40243.0 105.0448 9468.0 109.039581 7898.0 110.023354 5462.0 111.043907 244014.0 111.052856 7905.0 112.007263 34520.0 112.039391 18593.0 113.038498 75987.0 115.054123 443941.0 116.06192 224790.0 116.07122 9306.0 117.033943 4536.0 119.049057 24975.0 121.064629 240378.0 122.999329 88468.0 125.015091 6879.0 126.045792 5503.0 126.994377 19636.0 129.034012 5605.0 130.040527 4010.0 131.048889 8818.0 132.020523 9912.0 133.028152 118933.0 133.064651 4530.0 136.006668 27590.0 137.01503 23317.0 137.034393 554836.0 138.995117 7579.0 140.002975 29871.0 142.041321 25764.0 143.048965 218984.0 143.061478 8193.0 143.997223 21066.0 144.056808 279273.0 145.064804 21947.0 146.059647 7204.0 147.044022 22907.0 148.051361 15276.0 149.015106 81831.0 150.994354 176459.0 151.030731 15808.0 155.044907 336072.0 159.019974 14208.0 159.044235 18674.0 160.075577 20878.0 161.024353 6345.0 161.059814 5621.0 162.009995 15639.0 164.002197 16241.0 164.025772 49630.0 165.010437 34293.0 165.981171 6665.0 167.996933 259202.0 168.670685 4085.0 168.991364 7481.0 169.005142 42522.0 171.044128 23710.0 172.051865 55082.0 173.060608 7161.0 174.05452 65123.0 174.068253 19974.0 175.037949 7223.0 176.046432 20911.0 177.009857 147596.0 178.017151 30996.0 178.989136 339913.0 179.025589 87780.0 179.997421 7206.0 181.028992 17601.0 181.060455 48670.0 183.02037 272599.0 183.991928 8484.0 184.015976 22070.0 184.99939 46172.0 186.031204 145354.0 187.986984 14914.0 188.070374 15711.0 189.006943 34563.0 189.078064 124116.0 190.005188 52188.0 190.988419 8042.0 191.997101 296196.0 192.020691 80630.0 193.005432 18683.0 193.028732 5377.0 194.012726 41767.0 195.991943 97619.0 196.987732 22295.0 200.033737 5044.0 202.049591 5103.0 202.988693 5792.0 206.012527 83172.0 206.081085 35059.0 206.985367 9785.0 207.020447 166169.0 208.192383 4685.0 209.020096 56010.0 209.039871 234821.0 210.007736 18828.0 210.031891 30087.0 211.015274 1282970.0 212.010422 443398.0 215.058243 15180.0 217.004852 32702.0 218.000137 56355.0 219.991821 1333315.0 222.977585 5371.0 224.04689 789126.0 234.079315 4108.0 235.015137 7177056.0 237.018021 33112.0 245.99411 47844.0 248.128128 17788.0 252.041626 616537.0 259.070953 6265.0 264.014526 10320.0 264.045197 27505.0 275.101929 1011776.0 278.02005 76138.0 279.041016 234976.0 295.047302 1423961.0 296.066223 44619.0 303.184479 7044.0 329.055573 5772.0 339.073303 455064.0 346.084656 18133.0 390.109344 187699.0 433.116577 116894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123883 PEPMASS=431.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,3,6-tri hydropyrimidine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(O)=NC(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O INCHI=InChI=1S/C21H21ClN2O6/c1-12-17(20(26)30-9-8-29-14-6-4-3-5-7-14)18(24-21(27)23-12)13-10-15(22)19(25)16(11-13)28-2/h3-7,10-11,18,25H,8-9H2,1-2H3,(H2,23,24,27) INCHIAUX=KCGJPQIGKYTZQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123883 SCANS=21447 57.25005 3011.0 65.0392 17734.0 65.994591 3417.0 65.998062 30810.0 68.01371 6346.0 79.548492 3413.0 82.029633 75105.0 92.384468 4829.0 93.0345 3806794.0 99.501862 3428.0 104.296623 5822.0 108.008904 12814.0 109.016922 7507.0 109.040573 17776.0 116.050598 33465.0 120.00914 27407.0 121.029716 17361.0 124.004372 4108.0 144.045288 57666.0 148.004257 5569.0 149.024261 3733.0 151.991089 3362.0 153.030502 4061.0 157.017166 19088.0 160.041031 4929.0 161.011566 37552.0 162.056122 17468.0 166.990204 35988.0 168.993866 20626.0 170.985245 5458.0 172.040146 32121.0 174.056763 3609.0 179.985062 26997.0 180.993729 17279.0 184.018036 4712.0 187.548859 3131.0 188.035217 95277.0 190.050232 24228.0 191.984451 6268.0 192.021729 51176.0 192.993683 16194.0 193.977921 94830.0 194.001434 35845.0 194.037506 24807.0 194.985367 19414.0 195.978973 40922.0 196.988327 30994.0 206.000916 6593.0 207.006027 27230.0 208.016922 74214.0 209.001312 49899.0 209.025223 52516.0 209.996353 13364.0 211.016998 5991.0 213.031525 17896.0 214.05249 3967.0 216.024307 6627.0 218.97319 14040.0 219.981277 22678.0 220.01683 7972.0 222.032379 25642.0 223.004791 17446.0 224.048553 18519.0 232.017136 6371.0 233.996033 4494.0 234.010681 3001.0 234.032135 32245.0 235.004105 4807.0 236.011734 22609.0 238.003799 39585.0 242.033279 5895.0 250.027756 41206.0 250.998444 25111.0 252.007935 26528.0 262.027313 55605.0 264.007446 21697.0 277.00174 15967.0 278.022888 93106.0 293.034058 17000.0 298.108368 4778.0 308.095154 4226.0 326.104889 5686.0 337.059692 209649.0 356.02652 5090.0 356.069275 302967.0 358.048676 233582.0 372.06427 1145871.0 373.072113 22925.0 388.095886 3967990.0 426.808655 3963.0 431.101257 323244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123884 PEPMASS=515.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rottlerin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O INCHI=InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ INCHIAUX=DEZFNHCVIZBHBI-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123884 SCANS=21448 76.829147 2581.0 79.869682 2274.0 83.013542 5886.0 92.375366 3566.0 95.050247 4959.0 104.282707 3139.0 107.050087 3923.0 111.049026 2692.0 123.044823 4274.0 129.071518 3208.0 131.049698 3056.0 136.20282 3143.0 137.060577 76049.0 139.039841 15625.0 149.06073 12957.0 151.039627 30170.0 165.054291 3970.0 171.044968 42839.0 173.060242 10599.0 177.019485 5879.0 181.05043 219725.0 185.263153 2663.0 193.050308 163605.0 210.457596 5418.0 217.050049 18385.0 229.050049 21241.0 277.122467 10887.0 321.11322 177592.0 333.11322 82912.0 333.157623 2857.0 515.171143 117558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123885 PEPMASS=517.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rottlerin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O INCHI=InChI=1S/C30H28O8/c1-15-24(33)19(27(36)22(16(2)31)25(15)34)14-20-26(35)18-12-13-30(3,4)38-29(18)23(28(20)37)21(32)11-10-17-8-6-5-7-9-17/h5-13,33-37H,14H2,1-4H3/b11-10+ INCHIAUX=DEZFNHCVIZBHBI-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123885 SCANS=21449 50.237518 2702.0 53.039219 2908.0 55.01823 3537.0 59.28418 2442.0 59.849991 2576.0 67.018333 5704.0 68.742722 2669.0 68.99752 6107.0 73.946991 3585.0 79.054497 12970.0 81.069946 22726.0 82.393639 4114.0 83.012756 14602.0 84.186493 2598.0 90.846916 2881.0 91.054367 15974.0 93.033501 10191.0 93.070007 16885.0 103.054153 3966.0 104.278961 4354.0 105.033012 3430.0 105.069832 11990.0 107.04895 13772.0 107.085403 13019.0 109.064613 38751.0 117.069817 16943.0 121.028526 12612.0 121.064667 18876.0 123.080002 16536.0 128.63887 2910.0 131.048813 6454.0 135.043961 6815.0 135.080353 184173.0 136.201447 3852.0 139.038742 4056.0 145.064911 6503.0 149.05983 26153.0 151.075333 3938.0 153.054443 4487.0 159.043518 14713.0 161.022705 5774.0 161.059723 3783.0 163.075058 18831.0 165.017883 5766.0 167.033432 5104.0 169.012115 4143.0 173.058914 3318.0 175.075073 16903.0 177.018265 55403.0 177.054504 112263.0 188.999802 5020.0 189.018295 139196.0 189.054138 84532.0 191.069626 5850.0 193.012054 3078.0 195.031158 4724.0 195.065063 95977.0 201.054718 18184.0 203.033325 11866.0 203.069489 7096.0 204.038696 6200.0 207.028671 98196.0 207.063843 6257.0 209.780777 6172.0 211.023987 5486.0 213.053772 21956.0 215.033615 26725.0 216.037979 24156.0 219.065125 272850.0 221.04425 16106.0 222.047729 3355.0 231.064941 269878.0 233.04393 4946.0 237.075348 19653.0 249.075562 138803.0 249.10434 5462.0 271.001099 3091.0 307.096191 3080.0 308.100677 5368.0 323.127167 267447.0 334.118103 5298.0 335.127136 626063.0 336.129547 3708.0 373.351318 3072.0 388.291779 3371.0 533.025208 3181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123886 PEPMASS=604.4 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-[N-(2-hydroxyphenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacycl o[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5O)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO5/c1-23(40)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)41/h9-12,21,25,29-31,41H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=SJQHYONQODYEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123886 SCANS=21450 50.383911 3220.0 51.109909 3186.0 52.87558 3357.0 53.03904 5945.0 55.054642 29892.0 57.070271 14752.0 57.596531 3478.0 64.756706 3314.0 65.039146 6732.0 67.054642 75513.0 69.033813 15459.0 69.070259 70795.0 71.049583 3804.0 71.085663 3015.0 79.05452 62914.0 81.070129 256813.0 83.049393 66444.0 83.0858 31169.0 91.054443 58184.0 93.069977 150142.0 95.04924 24887.0 95.085609 318834.0 97.064972 19783.0 97.10112 13889.0 104.272873 4104.0 105.06987 191552.0 107.048912 8245.0 107.085533 244045.0 108.044472 28702.0 109.064743 23593.0 109.101128 151429.0 110.059837 39772.0 111.08065 16619.0 117.06958 7477.0 119.08548 357675.0 121.064842 18716.0 121.101173 224077.0 123.080437 23468.0 123.116737 82416.0 129.069748 6401.0 131.085556 58242.0 133.101105 232635.0 135.080582 62338.0 135.116684 131776.0 136.039307 24662.0 137.096237 13701.0 137.132446 25648.0 139.111633 6799.0 142.077087 4952.0 143.085403 23519.0 144.092941 4958.0 145.101059 65427.0 147.080215 16706.0 147.11676 151361.0 147.129883 5352.0 149.095947 113365.0 149.132477 28902.0 157.100845 54375.0 158.109436 8165.0 159.080765 8757.0 159.116821 62246.0 161.096298 54642.0 161.132248 85277.0 163.111542 22133.0 163.147598 7334.0 169.101608 16541.0 171.116669 44889.0 173.095993 13719.0 173.132462 102915.0 175.11232 41307.0 175.147995 232037.0 177.163818 22239.0 183.116531 19583.0 184.124374 4823.0 185.132523 22712.0 187.111679 8186.0 187.14801 39124.0 189.126617 20242.0 189.16362 616082.0 191.179489 26904.0 197.132385 20319.0 199.148102 66491.0 201.126572 12744.0 201.163254 18756.0 209.131866 7667.0 211.148483 18336.0 213.163193 17743.0 215.143799 15288.0 215.17865 13228.0 215.374741 4279.0 217.158417 165303.0 225.164673 6005.0 227.178497 6990.0 229.159225 5632.0 233.189774 8665.0 235.168625 25268.0 239.179321 6803.0 243.175903 4430.0 252.681427 3333.0 253.195419 21935.0 257.189697 6441.0 267.208588 7488.0 271.204987 25287.0 277.183075 5125.0 283.205139 5513.0 285.222473 7453.0 326.210602 25695.0 364.692169 3906.0 389.316406 7291.0 407.331543 76298.0 433.712769 3996.0 467.351166 274922.0 544.37677 13869.0 604.398987 1163348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123887 PEPMASS=602.385 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="17-[N-(2-hydroxyphenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacycl o[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5O)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO5/c1-23(40)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)41/h9-12,21,25,29-31,41H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=SJQHYONQODYEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123887 SCANS=21451 50.643799 3221.0 52.11425 3363.0 54.474579 2943.0 59.013432 77660.0 64.662613 3260.0 66.73951 4452.0 68.121643 3457.0 71.076683 3375.0 85.77224 3200.0 90.034508 4032.0 92.928772 5090.0 98.350327 3239.0 107.037643 99961.0 108.045441 2635179.0 118.029747 112796.0 119.050392 4669.0 134.024612 114305.0 146.060699 5033.0 167.730423 3206.0 172.076645 119059.0 209.463974 3151.0 291.674744 3709.0 391.30014 3643.0 491.431091 3662.0 508.322388 7421.0 524.355286 15930.0 542.366699 57232.0 568.346252 6988.0 584.378052 16880.0 602.385986 2141945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123888 PEPMASS=626.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-[N-(2-hydroxyphenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacycl o[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5O)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO5/c1-23(40)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)41/h9-12,21,25,29-31,41H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=SJQHYONQODYEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123888 SCANS=21452 57.070419 3858.0 67.054649 3567.0 69.070236 4484.0 81.070007 12466.0 89.059807 3006.0 90.976341 3901.0 91.054199 3526.0 93.069893 4356.0 95.085693 19163.0 104.277107 4308.0 105.069794 12733.0 107.085678 5600.0 108.25959 2808.0 109.101158 5729.0 110.976707 2567.0 114.213387 2969.0 115.202782 3602.0 119.085716 12565.0 121.101028 16145.0 123.116913 3983.0 133.101425 3857.0 135.080688 4366.0 135.117142 5921.0 145.101166 3019.0 161.133743 3352.0 175.112701 4175.0 175.147736 3761.0 189.164169 5716.0 191.692703 3114.0 217.157532 4249.0 266.960907 3193.0 283.263 45887.0 566.361816 22849.0 626.380798 1391908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123889 PEPMASS=648.391 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="17-[N-(2-hydroxyphenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacycl o[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5O)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H53NO5/c1-23(40)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)41/h9-12,21,25,29-31,41H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=SJQHYONQODYEPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123889 SCANS=21453 64.217331 2678.0 82.397186 4316.0 92.377434 3019.0 102.956612 3991.0 104.953613 6695.0 107.037804 5255.0 108.045471 232796.0 111.748177 2940.0 118.029984 6402.0 134.024872 7259.0 146.443909 3004.0 172.076813 4558.0 188.526001 2962.0 297.943756 3400.0 303.214935 6948.0 308.913696 4449.0 396.063843 2940.0 542.366028 5448.0 602.386353 270824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123890 PEPMASS=426.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)14-13(10-4-3-5-11(20)15(10)21)17-16(28-18(14)22)12(24)6-9(7-23)27-17/h3-6,8,13,23H,7,22H2,1-2H3 INCHIAUX=NYIHORJUBZLXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123890 SCANS=21454 52.055691 2541.0 55.018162 5510.0 67.018311 24442.0 68.025688 5821.0 83.012939 3044.0 88.50737 2812.0 95.013046 5212.0 104.272263 4074.0 114.783508 3024.0 115.053673 3675.0 124.014938 13886.0 125.014526 5210.0 125.023972 4695.0 128.062744 3854.0 144.055969 4695.0 158.976807 3757.0 162.022781 4108.0 163.030869 5222.0 165.009567 15462.0 166.989288 6168.0 170.975815 3450.0 172.955109 19490.0 178.987381 3317.0 179.027039 3311.0 182.97644 27468.0 184.051193 19136.0 191.025284 26412.0 193.005157 28935.0 193.023102 4508.0 197.986664 4894.0 198.971924 4493.0 201.032608 4074.0 205.004456 11299.0 207.020264 79767.0 207.970734 4128.0 208.992111 5732.0 213.982956 3851.0 217.513184 3189.0 218.014374 22814.0 219.020767 41225.0 220.023529 4411.0 223.965286 3985.0 224.986588 3783.0 230.056793 16038.0 235.015213 135207.0 235.977905 3354.0 237.982788 4143.0 238.033234 4555.0 240.980499 6192.0 247.014832 60355.0 253.988815 18665.0 254.997086 3699.0 256.014709 22968.0 257.022522 4160.0 262.005035 3534.0 263.01001 1319953.0 264.017944 327985.0 265.025726 187347.0 271.973633 11701.0 274.025055 5381.0 284.011566 26341.0 285.019714 7291.0 286.025421 12059.0 289.983978 50188.0 291.991394 5416.0 294.989807 28691.0 298.986176 28634.0 299.99472 43062.0 302.020386 88057.0 310.987488 5737.0 312.005249 3717.0 319.987122 12103.0 322.002899 11765.0 322.98822 4069.0 330.015594 136762.0 335.982086 32064.0 337.99704 3115.0 338.981506 32425.0 340.013275 97416.0 347.9823 4949.0 348.025421 3814.0 364.984985 15369.0 365.992157 558204.0 366.976593 6984.0 381.024475 5737.0 382.994995 79797.0 383.946045 5179.0 384.002686 185515.0 426.049561 506483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123891 PEPMASS=424.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)14-13(10-4-3-5-11(20)15(10)21)17-16(28-18(14)22)12(24)6-9(7-23)27-17/h3-6,8,13,23H,7,22H2,1-2H3 INCHIAUX=NYIHORJUBZLXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123891 SCANS=21455 60.84341 2288.0 65.998138 343664.0 84.989777 2711.0 85.028923 3037.0 92.376678 3074.0 106.913719 2623.0 108.7043 2291.0 109.037453 2369.0 126.055817 266667.0 129.860474 2447.0 141.019104 27323.0 172.361771 2520.0 208.3564 10702.0 332.893982 2472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123892 PEPMASS=448.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3 ,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl INCHI=InChI=1S/C19H17Cl2NO6/c1-8(2)26-19(25)14-13(10-4-3-5-11(20)15(10)21)17-16(28-18(14)22)12(24)6-9(7-23)27-17/h3-6,8,13,23H,7,22H2,1-2H3 INCHIAUX=NYIHORJUBZLXER-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123892 SCANS=21456 63.06329 2482.0 73.952316 3252.0 129.921417 2630.0 136.207947 2405.0 154.899948 2749.0 191.236252 2628.0 233.062317 2700.0 305.916626 2334.0 361.014984 2375.0 387.973511 31522.0 448.031616 45618.0 471.897369 2557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123893 PEPMASS=319.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-6-chlorochroman-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3cc(Cl)ccc3O2)cc1OC INCHI=InChI=1S/C17H15ClO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-8,16H,9H2,1-2H3 INCHIAUX=VWGNKHPAHTYIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123893 SCANS=21457 61.99229 22623.0 62.38998 2750.0 67.944443 3341.0 72.984482 19123.0 79.054626 23349.0 81.071243 2769.0 84.960159 3875.0 88.979393 14443.0 91.054497 22095.0 98.999741 304690.0 102.046738 5375.0 103.054207 35537.0 105.033577 11372.0 105.070007 32793.0 107.049057 11979.0 108.0569 4918.0 109.029114 5430.0 110.036598 6594.0 113.986877 33892.0 118.041512 14105.0 119.049393 32729.0 120.057213 17662.0 121.065178 6259.0 122.036774 3697.0 124.052338 26211.0 125.015411 53786.0 126.994537 139731.0 129.010178 33148.0 131.048782 3097.0 131.997375 44138.0 132.057037 43807.0 133.02858 22692.0 133.064758 30678.0 135.044235 18209.0 137.05986 36668.0 139.075333 38813.0 141.010193 37169.0 145.005203 69038.0 146.036514 5873.0 147.044113 24591.0 148.052032 127349.0 149.060089 15021.0 150.068283 26916.0 151.075607 51291.0 152.078674 5497.0 153.010437 20638.0 154.989517 2644843.0 160.052002 34126.0 161.06015 7313.0 162.994537 7143.0 163.075485 269655.0 164.084106 3892.0 165.054932 7161.0 165.070465 4769.0 165.090973 29553.0 173.000046 27940.0 176.047028 48955.0 178.670807 3072.0 181.005234 267806.0 181.06459 6526.0 182.072067 4176.0 191.070343 382098.0 194.072678 4570.0 195.080704 15141.0 197.058899 3686.0 205.064514 5290.0 211.075851 5803.0 215.027512 3402.0 222.066788 4263.0 223.075531 20901.0 224.084213 4471.0 235.074066 20698.0 238.099152 14133.0 239.025787 13880.0 239.069763 12119.0 240.077728 5217.0 241.08696 21476.0 242.049408 13694.0 243.021027 12389.0 245.035965 4730.0 251.069733 16877.0 255.020859 28188.0 255.101837 16631.0 257.036499 25078.0 258.045258 5860.0 261.030945 5321.0 265.084747 4242.0 266.094025 4910.0 268.074677 3899.0 269.039825 10955.0 269.081207 28723.0 270.044312 19041.0 273.067719 11408.0 283.096466 40385.0 284.103424 22067.0 285.032318 22189.0 286.037994 6304.0 287.046783 5031.0 288.018768 4301.0 301.062408 74459.0 303.042053 12077.0 304.048645 18941.0 318.082916 4562.0 319.072815 1689516.0 319.222931 70410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123894 PEPMASS=319.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-6-chlorochroman-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3cc(Cl)ccc3O2)cc1OC INCHI=InChI=1S/C17H15ClO4/c1-20-15-5-3-10(7-17(15)21-2)16-9-13(19)12-8-11(18)4-6-14(12)22-16/h3-8,16H,9H2,1-2H3 INCHIAUX=VWGNKHPAHTYIRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123894 SCANS=21458 51.023529 3217.0 52.888741 2597.0 53.21278 2460.0 61.99213 22293.0 72.984169 15807.0 79.054497 17329.0 88.978828 12139.0 89.038719 3542.0 91.054283 20430.0 98.999603 246173.0 103.054497 23812.0 104.278183 3826.0 105.033371 4814.0 105.069893 23715.0 107.049408 12032.0 108.056969 4118.0 109.028389 5529.0 110.036186 5138.0 113.98629 30788.0 117.033546 2932.0 118.041733 3938.0 119.049263 22746.0 120.057053 12203.0 121.064613 10624.0 124.051964 22009.0 125.01532 43574.0 126.99437 85344.0 129.010406 32973.0 131.997284 27292.0 132.057022 33241.0 133.028259 20930.0 133.064651 20256.0 135.044128 21358.0 135.079895 4672.0 137.059677 24625.0 138.067841 3527.0 139.074936 22384.0 141.010056 25035.0 145.004807 42860.0 146.036087 4137.0 147.044022 14916.0 148.051773 96758.0 149.059631 12962.0 150.067383 22235.0 151.075302 55735.0 152.078812 23742.0 153.010529 5540.0 154.989258 2105915.0 157.966431 3862.0 160.051682 31249.0 161.059158 4464.0 162.994598 6680.0 163.07515 233184.0 164.083145 5864.0 165.055099 6003.0 165.072739 3180.0 165.090286 33153.0 167.085861 3523.0 172.999664 16230.0 176.04657 39785.0 177.828217 2774.0 181.004929 206613.0 181.064941 3715.0 191.069992 330660.0 194.0728 4046.0 195.080078 17376.0 199.032303 3984.0 211.075089 5095.0 221.059174 3481.0 223.052414 2917.0 223.075241 19036.0 225.055588 7175.0 225.959976 2875.0 235.075012 14280.0 238.098923 6183.0 239.026184 11846.0 239.069763 4282.0 240.078445 3811.0 241.044678 3052.0 241.086136 12016.0 242.04953 6183.0 245.035675 6371.0 251.070007 19304.0 253.084885 3644.0 254.013275 4208.0 255.020554 19404.0 255.100113 6473.0 257.03656 21692.0 258.043854 4756.0 266.092072 4442.0 269.081299 19601.0 270.043915 17895.0 273.032654 3307.0 273.066315 4307.0 277.062531 4785.0 283.096405 34207.0 284.104431 15231.0 285.03064 16734.0 286.037323 4566.0 301.061676 46440.0 303.042297 12334.0 304.049225 6561.0 318.060913 10964.0 319.072571 1479315.0 319.218994 24436.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123895 PEPMASS=374.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{3-[(2-indol-3-ylethyl)amino]-1,4-dioxo-2-naphthyl}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1=C(NCCc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O INCHI=InChI=1S/C22H19N3O3/c1-13(26)25-20-19(21(27)16-7-2-3-8-17(16)22(20)28)23-11-10-14-12-24-18-9-5-4-6-15(14)18/h2-9,12,23-24H,10-11H2,1H3,(H,25,26) INCHIAUX=UVDHGPXSMUJCFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123895 SCANS=21459 61.481369 2971.0 64.810211 3052.0 72.05806 2709.0 91.054176 22642.0 103.054123 71605.0 104.277321 3720.0 105.03363 4390.0 115.054207 69222.0 116.06144 3698.0 117.057747 16226.0 117.069839 376925.0 118.065117 13299.0 118.64267 3822.0 127.05368 5176.0 128.049637 15718.0 128.062088 6069.0 129.05777 3797.0 130.065216 23990.0 131.048843 3557.0 134.059891 3960.0 142.064957 5245.0 143.072968 222099.0 144.08078 6247266.0 145.064911 33685.0 146.059814 18213.0 155.060226 37531.0 159.043472 4571.0 183.054977 14814.0 188.182449 2969.0 201.066132 59390.0 213.065781 5365.0 217.661041 2950.0 220.621826 3178.0 227.08432 4136.0 241.08844 3652.0 243.075958 17658.0 256.613312 2856.0 286.085449 28662.0 287.081818 36472.0 297.10202 5319.0 299.082733 4708.0 300.08902 4663.0 302.105499 14778.0 303.112579 20511.0 314.127899 5533.0 315.113007 27785.0 331.644897 3388.0 356.137848 12950.0 374.150177 35236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123896 PEPMASS=396.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{3-[(2-indol-3-ylethyl)amino]-1,4-dioxo-2-naphthyl}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1=C(NCCc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O INCHI=InChI=1S/C22H19N3O3/c1-13(26)25-20-19(21(27)16-7-2-3-8-17(16)22(20)28)23-11-10-14-12-24-18-9-5-4-6-15(14)18/h2-9,12,23-24H,10-11H2,1H3,(H,25,26) INCHIAUX=UVDHGPXSMUJCFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123896 SCANS=21460 83.777779 2735.0 144.080887 12204.0 156.565964 2937.0 171.071259 3178.0 240.062851 14883.0 256.322235 2909.0 337.093781 43763.0 378.120148 14362.0 396.131439 4351724.0 437.155212 5307.0 536.382996 2878.0 644.811829 3090.0 746.20282 3086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123897 PEPMASS=372.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{3-[(2-indol-3-ylethyl)amino]-1,4-dioxo-2-naphthyl}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1=C(NCCc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O INCHI=InChI=1S/C22H19N3O3/c1-13(26)25-20-19(21(27)16-7-2-3-8-17(16)22(20)28)23-11-10-14-12-24-18-9-5-4-6-15(14)18/h2-9,12,23-24H,10-11H2,1H3,(H,25,26) INCHIAUX=UVDHGPXSMUJCFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123897 SCANS=21461 58.029411 39782.0 58.135311 2699.0 73.962288 3390.0 77.826408 2936.0 79.620361 3082.0 92.385658 3615.0 92.39138 4032.0 103.920303 2832.0 104.299896 3790.0 116.041069 5481.0 116.050507 154452.0 136.220337 3397.0 136.860428 2707.0 140.810867 4465.0 142.06604 707609.0 145.02861 5802.0 158.037231 35453.0 159.032028 6518.0 159.044922 78030.0 160.040176 78684.0 165.222107 3034.0 170.024124 15410.0 172.040176 143519.0 173.047882 178038.0 174.055603 11830.0 183.032455 26638.0 184.039383 21283.0 185.04805 215665.0 186.056351 242829.0 187.051147 1689498.0 188.033997 5683.0 196.039383 4651.0 197.035019 29561.0 198.04277 6464.0 199.05098 268815.0 200.03746 3560.0 200.058838 151960.0 201.066681 426495.0 211.050827 50196.0 213.066544 14616.0 214.050339 13564.0 215.058609 449937.0 216.065506 37310.0 225.067307 16357.0 229.061493 115961.0 242.070145 22448.0 243.077179 747582.0 255.077271 18259.0 286.09024 3206.0 291.946777 3315.0 313.097626 17675.0 330.124786 624468.0 372.135284 442384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123898 PEPMASS=418.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{3-[(2-indol-3-ylethyl)amino]-1,4-dioxo-2-naphthyl}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1=C(NCCc2c[nH]c3ccccc23)C(=O)c2ccccc2C1=O INCHI=InChI=1S/C22H19N3O3/c1-13(26)25-20-19(21(27)16-7-2-3-8-17(16)22(20)28)23-11-10-14-12-24-18-9-5-4-6-15(14)18/h2-9,12,23-24H,10-11H2,1H3,(H,25,26) INCHIAUX=UVDHGPXSMUJCFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123898 SCANS=21462 51.75433 2389.0 61.33783 2227.0 67.070671 2208.0 80.926033 2412.0 103.920067 2440.0 142.066437 3916.0 160.353836 2562.0 187.051575 14912.0 291.372955 2620.0 343.215698 2631.0 372.136139 12303.0 397.004761 2537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123899 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-14-8-10-15(11-9-14)24-17(27)12-29-21-25-18-19(22-13-23-20(18)28)26(21)16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ASBUALZVILJXPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123899 SCANS=21463 55.492611 3375.0 64.964249 2463.0 92.368263 3087.0 106.065277 5755.0 130.041428 3111.0 131.059662 3606.0 136.197723 3207.0 142.522491 3387.0 143.06073 6185.0 144.044388 3671.0 145.052444 4430.0 148.021423 67132.0 150.037369 4496.0 155.061203 3019.0 158.071823 11156.0 160.075867 4673.0 161.017853 3818.0 170.071381 5201.0 171.079163 3914.0 175.032211 65584.0 176.01619 46664.0 179.027496 24990.0 188.028564 6508.0 198.066101 234196.0 199.07431 38811.0 202.042877 45018.0 203.02803 6686.0 216.022339 127852.0 223.061798 3689.0 224.067749 20287.0 230.038071 913222.0 233.541214 2872.0 235.814636 2771.0 239.037781 13939.0 243.032959 58339.0 248.048416 36160.0 257.025299 12342.0 257.048706 589985.0 285.043671 1197447.0 295.262146 2715.0 386.901947 3146.0 406.131134 5832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123900 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-14-8-10-15(11-9-14)24-17(27)12-29-21-25-18-19(22-13-23-20(18)28)26(21)16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ASBUALZVILJXPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123900 SCANS=21464 53.719219 2720.0 57.975201 85120.0 58.66761 3067.0 60.443039 2646.0 65.014137 154924.0 65.998154 74500.0 68.013718 13705.0 69.008911 3093.0 82.398117 2980.0 82.595947 2888.0 92.025284 106998.0 93.009087 17882.0 96.98629 3662.0 102.908302 3051.0 109.920258 2784.0 117.045357 5336.0 118.656151 3273.0 134.022766 3098.0 135.031189 10805.0 141.045654 930867.0 142.04068 15068.0 158.060516 28068.0 164.053238 5027.0 168.056412 48683.0 173.017822 24080.0 183.04361 57394.0 184.051697 30233.0 192.048492 54790.0 200.028198 6860.0 209.048355 3704.0 211.062271 920892.0 214.007248 28151.0 222.055206 11496.0 223.061661 4288.0 226.086517 11379.0 227.058014 12109.0 241.018768 300419.0 242.026505 381739.0 243.034225 165330.0 255.034683 27681.0 257.050171 48873.0 283.028809 38553.0 330.137177 49409.0 404.118591 370741.0 419.684021 2977.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123901 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-ethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccccc2)cc1 INCHI=InChI=1S/C21H19N5O2S/c1-2-14-8-10-15(11-9-14)24-17(27)12-29-21-25-18-19(22-13-23-20(18)28)26(21)16-6-4-3-5-7-16/h3-11,13H,2,12H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ASBUALZVILJXPA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123901 SCANS=21465 66.863487 2580.0 104.268112 2573.0 165.991547 2591.0 210.685059 3226.0 257.144196 2438.0 265.014893 40116.0 266.023987 11112.0 303.650574 3056.0 307.025604 5067.0 396.870453 2769.0 428.114655 1213101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123902 PEPMASS=281.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-Benzyloxygramine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-16(15)9-6-10-17(18)21-13-14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3 INCHIAUX=SUZMCIRGERDWMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123902 SCANS=21466 62.270771 2310.0 65.038872 8896.0 75.948158 2393.0 80.049583 2724.0 85.064507 2395.0 85.941307 2163.0 91.054337 720239.0 92.363647 2413.0 108.044006 10198.0 143.07254 3108.0 158.060013 14853.0 191.085556 9209.0 193.088303 4633.0 208.111771 18675.0 217.089249 5353.0 218.096191 14023.0 219.080765 11254.0 221.082993 12644.0 234.951477 128987.0 236.106674 414780.0 252.961716 14052.0 257.96759 66759.0 281.134827 4643.0 281.165558 8899.0 299.061493 3027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123903 PEPMASS=279.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Benzyloxygramine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-16(15)9-6-10-17(18)21-13-14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3 INCHIAUX=SUZMCIRGERDWMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123903 SCANS=21467 54.9011 2316.0 62.700352 2135.0 88.475128 2592.0 92.367867 2880.0 103.23455 2383.0 104.273323 3741.0 111.108566 2205.0 118.638931 3315.0 144.045532 13015.0 145.053223 33423.0 163.987686 2607.0 212.226837 2279.0 214.928955 27752.0 220.392654 2452.0 221.084702 25501.0 232.078094 3477.0 232.923843 3558.0 232.938492 3565.0 233.086777 2674.0 234.092056 44307.0 235.101196 18180.0 236.108505 47479.0 247.406219 2600.0 252.102615 5364.0 267.090302 70583.0 279.15036 821958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123904 PEPMASS=325.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-Benzyloxygramine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2c(OCc3ccccc3)cccc12 INCHI=InChI=1S/C18H20N2O/c1-20(2)12-15-11-19-18-16(15)9-6-10-17(18)21-13-14-7-4-3-5-8-14/h3-11,19H,12-13H2,1-2H3 INCHIAUX=SUZMCIRGERDWMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123904 SCANS=21468 55.01413 2009.0 97.516006 2455.0 157.949478 2816.0 176.669205 2274.0 210.904892 25492.0 212.213715 3712.0 234.092575 4192.0 236.10994 8368.0 238.900497 8376.0 256.910065 22746.0 267.090485 12013.0 279.150055 91253.0 279.181641 4053.0 339.323639 2761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123905 PEPMASS=175.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methyltryptamine Hydrochloride CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2[nH]c(CCN)cc2c1 INCHI=InChI=1S/C11H14N2/c1-8-2-3-11-9(6-8)7-10(13-11)4-5-12/h2-3,6-7,13H,4-5,12H2,1H3 INCHIAUX=HBGAZBODFMZBOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123905 SCANS=21469 55.934879 3191.0 58.3479 2298.0 61.01115 5659.0 70.065582 2886.0 73.94368 4334.0 82.384598 2298.0 83.5541 2333.0 88.021584 16302.0 90.778137 2684.0 91.054359 17574.0 101.651718 3327.0 115.054321 12166.0 117.058907 8086.0 117.069603 14735.0 129.069748 12568.0 130.031967 5366.0 130.065186 18471.0 131.073868 6370.0 131.085419 148280.0 132.080505 5430.0 141.069748 26644.0 142.066055 3287.0 143.072876 903978.0 146.09639 27115.0 156.080612 10865.0 157.088165 36968.0 158.096359 7265996.0 174.985291 6420.0 175.122818 11971.0 238.608261 2811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123906 PEPMASS=273.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Podocarpic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCCC2(C)c3cc(O)ccc3CCC12 INCHI=InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1 INCHIAUX=VJILEYKNALCDDV-OIISXLGYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123906 SCANS=21470 82.41246 2846.0 92.393181 2286.0 104.302727 2663.0 112.146553 2087.0 116.929008 3168.0 136.231354 2790.0 160.246094 2200.0 273.149597 1807292.0 289.353088 2811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123907 PEPMASS=273.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Podocarpic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCCC2(C)c3cc(O)ccc3CCC12 INCHI=InChI=1S/C17H22O3/c1-16-8-3-9-17(2,15(19)20)14(16)7-5-11-4-6-12(18)10-13(11)16/h4,6,10,14,18H,3,5,7-9H2,1-2H3,(H,19,20)/t14-,16-,17+/m1/s1 INCHIAUX=VJILEYKNALCDDV-OIISXLGYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123907 SCANS=21471 79.829132 2564.0 82.393517 2612.0 104.278664 3133.0 146.576767 2443.0 158.950974 3525.0 226.877426 3228.0 273.149933 3344585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123908 PEPMASS=115.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Oxopentanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C(=O)O INCHI=InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=KDVFRMMRZOCFLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123908 SCANS=21472 55.156731 50413.0 87.843018 49751.0 89.03051 51763.0 114.934029 66674.0 115.040337 612083.0 118.64859 56262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123909 PEPMASS=115.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Oxopentanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C(=O)O INCHI=InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=KDVFRMMRZOCFLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123909 SCANS=21473 68.995483 18544.0 78.063583 4794.0 82.399223 5849.0 89.482826 5094.0 92.379272 5861.0 97.931236 6707.0 114.933578 40374.0 115.039917 55244.0 122.343651 5341.0 126.424232 5219.0 136.210373 6919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123910 PEPMASS=413.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-4-propyl-1,3,6-trihydropyrim idine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1=C(C(=O)OCC)C(c2cc(Br)c(O)c(OC)c2)NC(O)=N1 INCHI=InChI=1S/C17H21BrN2O5/c1-4-6-11-13(16(22)25-5-2)14(20-17(23)19-11)9-7-10(18)15(21)12(8-9)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=ACXYAIZBAYFXGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123910 SCANS=21474 59.585331 2962.0 67.054939 4324.0 70.065552 70173.0 73.95443 3012.0 88.07576 5165.0 94.0653 40007.0 95.048866 4994.0 102.046043 4938.0 104.286331 3582.0 105.033569 6653.0 110.059631 4219.0 112.075493 5729.0 114.240402 2815.0 120.044128 5277.0 120.462318 3274.0 121.028687 3597.0 122.059952 12341.0 124.051933 74735.0 128.384125 3174.0 129.069504 16069.0 130.041321 35572.0 132.057022 6315.0 133.028366 7310.0 137.070984 5628.0 139.053986 12712.0 140.06189 36163.0 141.029205 4533.0 141.070236 25222.0 142.077866 18292.0 143.049133 3168.0 143.122925 2992.0 147.055267 39015.0 148.052002 13824.0 152.062164 3672.0 153.069534 4539.0 157.064743 48345.0 157.088211 3483.0 158.073013 3326.0 159.044128 3109.0 159.08049 12381.0 161.023407 55303.0 161.059723 5663.0 165.065826 52477.0 166.949219 5793.0 167.049698 25289.0 168.056946 126861.0 169.064728 32957.0 170.072617 12143.0 171.045547 3026.0 171.440247 3365.0 172.088135 3364.0 173.023392 4711.0 174.068558 5971.0 174.090958 18310.0 175.061417 4375.0 176.046753 154108.0 181.064545 15837.0 182.073196 30675.0 183.076965 69013.0 184.075989 14846.0 185.059662 236400.0 185.07959 8167.0 187.05983 5392.0 187.075912 99798.0 187.11142 2900.0 187.946548 15636.0 188.046829 27798.0 188.06662 3150.0 194.944077 15744.0 195.044144 13048.0 196.051575 44529.0 197.059662 25800.0 199.075684 50389.0 200.083664 155068.0 201.092484 21674.0 202.086044 84208.0 202.101395 35229.0 202.969803 4751.0 211.074875 6386.0 211.107635 97989.0 211.946198 17293.0 212.070343 4032.0 213.054626 169919.0 214.970337 46505.0 215.056793 4723.0 215.108719 23042.0 216.10199 13638.0 217.088684 3744.0 217.10994 20572.0 218.979828 5223.0 222.93837 21102.0 223.946854 55417.0 223.970291 5103.0 226.970642 6640.0 227.069946 21196.0 228.079178 105546.0 228.950256 11293.0 229.980652 39238.0 230.081223 32013.0 230.129608 39882.0 230.965256 6811.0 231.066299 10885.0 238.970673 88198.0 239.940475 38432.0 245.079315 4865.0 245.967926 12417.0 246.97496 31718.0 248.987396 3540.0 250.970078 11082.0 251.941315 12245.0 251.967484 7037.0 253.010925 4480.0 254.96489 314909.0 255.960403 6233.0 258.996735 5146.0 263.976624 21494.0 264.98526 36887.0 265.987305 14506.0 266.964569 190426.0 267.936493 7382.0 273.961731 67806.0 274.119293 33309.0 274.970245 14735.0 279.000641 48026.0 280.00708 16198.0 281.003815 46504.0 281.974854 6345.0 282.95932 14726.0 288.985748 49507.0 290.964172 10165.0 291.970978 41841.0 296.027893 116777.0 306.996063 511051.0 307.991882 4458.0 309.002228 12357.0 310.991119 145592.0 315.752106 3407.0 324.022614 385868.0 325.004913 5442.0 329.001953 29487.0 350.002228 36343.0 353.037689 109891.0 367.028595 19726.0 370.064392 191947.0 370.117493 6470.0 396.041748 3793.0 413.069916 223598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123911 PEPMASS=411.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-oxo-4-propyl-1,3,6-trihydropyrim idine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC1=C(C(=O)OCC)C(c2cc(Br)c(O)c(OC)c2)NC(O)=N1 INCHI=InChI=1S/C17H21BrN2O5/c1-4-6-11-13(16(22)25-5-2)14(20-17(23)19-11)9-7-10(18)15(21)12(8-9)24-3/h7-8,14,21H,4-6H2,1-3H3,(H2,19,20,23) INCHIAUX=ACXYAIZBAYFXGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123911 SCANS=21475 65.998207 11322.0 68.995377 4656.0 78.91861 528796.0 80.916557 11273.0 82.401733 3161.0 92.383003 2708.0 107.991287 2625.0 110.061111 16986.0 112.985184 2972.0 118.656563 3062.0 137.071838 6283.0 138.928009 4343.0 144.045456 15669.0 147.215668 2701.0 162.225388 3105.0 172.040497 12177.0 181.06076 3465.0 200.071335 4229.0 201.893433 2659.0 206.898071 4989.0 209.09317 13069.0 216.067184 23579.0 234.114243 3476.0 236.943161 2847.0 237.951294 12018.0 250.958176 5715.0 262.108612 22555.0 264.003815 5192.0 274.883759 3879.0 279.996429 3403.0 281.005768 4453.0 307.992889 9662.0 309.971832 69181.0 317.577881 2563.0 323.988586 16129.0 336.023865 60172.0 352.018951 245718.0 353.02713 3368.0 368.050232 584724.0 411.054993 61348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123912 PEPMASS=431.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino}phenyl)carbony lamino]acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1-n1cnnn1 INCHI=InChI=1S/C17H16N6O6S/c1-29-15-7-6-13(8-14(15)23-10-19-21-22-23)30(27,28)20-12-4-2-11(3-5-12)17(26)18-9-16(24)25/h2-8,10,20H,9H2,1H3,(H,18,26)(H,24,25) INCHIAUX=RIQJMJMBEBHBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123912 SCANS=21476 51.715141 2507.0 55.36438 2192.0 65.998283 3272.0 79.957191 4212.0 82.394699 2916.0 89.200844 2566.0 95.014252 3532.0 96.960037 2993.0 102.355186 2205.0 109.017014 2477.0 119.025124 27344.0 123.008377 3791.0 132.03299 20821.0 133.04129 18128.0 134.012421 3327.0 135.020142 54660.0 136.205139 2713.0 139.492462 2216.0 147.020142 224875.0 147.055542 18517.0 148.027863 13377.0 149.03569 4377.0 162.043716 9677.0 163.015015 13603.0 172.039017 2738.0 183.056061 4771.0 197.002747 16172.0 211.018723 10798.0 222.06636 2604.0 235.018494 2959.0 252.078094 3024.0 279.089142 4084.0 280.095612 10745.0 302.059143 16638.0 341.071625 2417.0 343.049805 4699.0 344.059784 19882.0 359.081665 16183.0 403.071686 43314.0 423.928741 2691.0 431.078644 33746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123913 PEPMASS=433.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino}phenyl)carbony lamino]acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1-n1cnnn1 INCHI=InChI=1S/C17H16N6O6S/c1-29-15-7-6-13(8-14(15)23-10-19-21-22-23)30(27,28)20-12-4-2-11(3-5-12)17(26)18-9-16(24)25/h2-8,10,20H,9H2,1H3,(H,18,26)(H,24,25) INCHIAUX=RIQJMJMBEBHBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123913 SCANS=21477 50.015919 2427.0 51.72823 2850.0 53.039089 21811.0 55.018261 5008.0 55.054741 3378.0 56.049881 13274.0 58.029251 3421.0 63.023418 19019.0 65.038986 176984.0 66.034264 5707.0 67.018242 11442.0 68.013496 11629.0 68.02594 3477.0 68.049843 18415.0 68.997704 5857.0 69.008652 13805.0 69.034058 4014.0 78.034088 53875.0 78.046707 3825.0 79.017822 24887.0 80.013397 17436.0 80.050011 5134.0 81.021133 2782.0 81.033653 7072.0 81.045174 3994.0 81.537697 3381.0 82.028923 17372.0 83.049271 4818.0 90.033997 90656.0 91.041702 30682.0 92.025681 17165.0 92.049606 444223.0 93.020821 3549.0 93.033607 24330.0 93.057564 3361.0 94.013992 5062.0 94.028931 27595.0 95.012833 16157.0 95.04895 6461.0 96.044456 40620.0 104.049469 3521.0 104.170441 3110.0 104.264847 3665.0 105.04493 7230.0 106.028526 23720.0 108.031464 10809.0 108.044518 23668.0 109.016113 6414.0 109.028313 18090.0 109.040169 3919.0 110.023933 7058.0 110.036339 3915.0 110.060127 129614.0 111.043808 30989.0 117.044884 33759.0 118.028687 83029.0 118.052269 21656.0 119.024223 21344.0 119.036537 152381.0 119.060257 49284.0 120.044388 1188419.0 121.028709 11861.0 122.023628 26529.0 123.007637 6371.0 124.038933 16547.0 132.031906 28964.0 133.03978 15812.0 133.076874 3438.0 134.047501 26921.0 135.05542 51005.0 136.026779 104167.0 136.038803 4018.0 138.031235 3719.0 147.055222 25082.0 148.039581 3643.0 148.062561 22619.0 149.071014 40883.0 151.0504 23482.0 154.064911 7007.0 163.050156 185708.0 165.050339 7204.0 165.065826 180774.0 166.06456 3406.0 168.067978 15143.0 169.050842 3268.0 169.076202 3712.0 175.061356 139147.0 179.060486 5445.0 181.07515 6297.0 181.990372 51910.0 182.084137 13618.0 184.075592 14690.0 193.075241 6875.0 195.021912 33906.0 195.055191 4050.0 196.062912 18842.0 198.078217 18582.0 200.058563 4774.0 208.062943 3987.0 209.069153 3343.0 211.016983 54936.0 211.085938 5789.0 213.101562 12885.0 224.057877 16094.0 228.053238 22343.0 229.026535 5203.0 239.081985 34525.0 243.076233 3169.0 261.158051 3157.0 266.089478 4507.0 271.81778 3324.0 283.623322 3252.0 303.042999 75006.0 315.027557 3506.0 321.054474 44727.0 330.053711 890630.0 348.064209 441577.0 358.061371 3901.0 376.070435 523256.0 387.086517 6577.0 415.078217 12681.0 433.091644 3887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123914 PEPMASS=455.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino}phenyl)carbony lamino]acetic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1-n1cnnn1 INCHI=InChI=1S/C17H16N6O6S/c1-29-15-7-6-13(8-14(15)23-10-19-21-22-23)30(27,28)20-12-4-2-11(3-5-12)17(26)18-9-16(24)25/h2-8,10,20H,9H2,1H3,(H,18,26)(H,24,25) INCHIAUX=RIQJMJMBEBHBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123914 SCANS=21478 68.227493 2193.0 74.608322 2327.0 93.477493 2208.0 97.993179 2642.0 120.044296 4033.0 136.191193 2945.0 154.457306 2698.0 171.052521 5675.0 204.078568 2518.0 269.362793 2474.0 294.056793 2720.0 352.036316 5043.0 370.046844 10813.0 427.066223 36865.0 455.073639 415431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123915 PEPMASS=863.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(4-{[(4-methoxy-3-(1,2,3,4-tetraazolyl)phenyl)sulfonyl]amino}phenyl)carbony lamino]acetic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1-n1cnnn1 INCHI=InChI=1S/C17H16N6O6S/c1-29-15-7-6-13(8-14(15)23-10-19-21-22-23)30(27,28)20-12-4-2-11(3-5-12)17(26)18-9-16(24)25/h2-8,10,20H,9H2,1H3,(H,18,26)(H,24,25) INCHIAUX=RIQJMJMBEBHBMT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123915 SCANS=21479 65.014191 4968.0 65.998222 8532.0 79.857224 3466.0 79.957108 4975.0 80.719353 3954.0 90.034721 5182.0 91.029953 6912.0 92.376846 5347.0 95.013672 5757.0 104.284363 4866.0 119.025146 42154.0 123.008652 5144.0 132.032883 35480.0 133.040604 33178.0 134.011658 7668.0 135.02005 102237.0 136.20639 4109.0 147.020126 424360.0 147.056366 30508.0 148.027924 8158.0 149.03537 7762.0 162.043839 19656.0 163.015503 35266.0 183.056473 8876.0 193.31308 3663.0 197.002411 18286.0 211.017792 16687.0 222.067978 6114.0 223.075012 14579.0 279.088226 16882.0 280.096313 14911.0 302.060822 18136.0 343.050415 7607.0 344.057617 15976.0 359.082336 30906.0 388.054535 3971.0 403.072754 106308.0 431.078003 493427.0 464.207855 4245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123916 PEPMASS=430.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylindole-3-c arboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C21H22ClN3O5/c1-3-30-21(27)20-13(2)24(19-8-6-15(26)12-16(19)20)10-4-9-23-18-7-5-14(25(28)29)11-17(18)22/h5-8,11-12,23,26H,3-4,9-10H2,1-2H3 INCHIAUX=PGAXNYGVJCDMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123916 SCANS=21480 50.618038 2361.0 52.041851 2690.0 60.55875 3566.0 82.429642 2631.0 83.501289 2951.0 99.655159 2799.0 115.784737 2851.0 117.034561 2676.0 118.029709 11390.0 131.037155 20244.0 134.024384 5615.0 135.019684 16842.0 137.036133 3745.0 144.045624 27869.0 145.053207 42720.0 146.061096 515978.0 148.040359 6250.0 160.040314 15938.0 170.001419 4309.0 170.996552 90166.0 171.032104 3253.0 172.040359 205589.0 174.05571 10666.0 188.035446 11099.0 189.043472 29655.0 190.051025 147127.0 197.012329 6131.0 204.030121 3834.0 209.881149 6335.0 217.074341 51536.0 218.082184 607439.0 345.07608 14252.0 354.356873 3038.0 430.11731 854919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123917 PEPMASS=454.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylindole-3-c arboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C21H22ClN3O5/c1-3-30-21(27)20-13(2)24(19-8-6-15(26)12-16(19)20)10-4-9-23-18-7-5-14(25(28)29)11-17(18)22/h5-8,11-12,23,26H,3-4,9-10H2,1-2H3 INCHIAUX=PGAXNYGVJCDMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123917 SCANS=21481 51.42136 2238.0 53.260639 2765.0 55.098511 2389.0 67.202858 2337.0 82.417686 3439.0 82.678543 2368.0 102.071922 3231.0 104.312286 3055.0 112.797127 2934.0 118.892441 2885.0 130.977005 3665.0 150.450089 2713.0 153.425079 2584.0 167.934692 2919.0 185.44397 2922.0 191.395935 2783.0 225.914505 2664.0 234.922287 2497.0 261.854584 2760.0 340.445068 2431.0 454.112671 1005814.0 454.169342 55310.0 472.129059 2989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123918 PEPMASS=432.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylindole-3-c arboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C21H22ClN3O5/c1-3-30-21(27)20-13(2)24(19-8-6-15(26)12-16(19)20)10-4-9-23-18-7-5-14(25(28)29)11-17(18)22/h5-8,11-12,23,26H,3-4,9-10H2,1-2H3 INCHIAUX=PGAXNYGVJCDMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123918 SCANS=21482 69.033897 3876.0 70.444 2912.0 72.216362 2699.0 91.054451 5584.0 92.400658 3369.0 107.085381 30041.0 115.054161 5195.0 119.085449 94878.0 132.080536 14751.0 133.05249 3151.0 133.06488 3019.0 135.08017 22065.0 146.059906 14292.0 147.067322 3783.0 148.075195 3865.0 160.075546 210717.0 161.080536 28684.0 162.091324 18650.0 166.041534 2644.0 167.049179 4576.0 170.061401 2573.0 171.007996 64773.0 174.054688 69669.0 185.011047 179314.0 186.091248 4398.0 187.097137 4992.0 188.069778 30103.0 188.106064 2898.0 199.039124 5708.0 200.072739 2430.0 204.065613 5766.0 206.081116 11631.0 213.042404 4512.0 214.087418 2735.0 232.096634 3727.0 233.103714 6262.0 234.110062 17432.0 241.712524 2559.0 297.883118 2586.0 356.28064 2646.0 386.089508 393382.0 415.217041 3173.0 432.127441 3259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123919 PEPMASS=466.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylindole-3-c arboxylate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C21H22ClN3O5/c1-3-30-21(27)20-13(2)24(19-8-6-15(26)12-16(19)20)10-4-9-23-18-7-5-14(25(28)29)11-17(18)22/h5-8,11-12,23,26H,3-4,9-10H2,1-2H3 INCHIAUX=PGAXNYGVJCDMOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123919 SCANS=21483 50.519211 2292.0 82.423264 2971.0 94.242897 2463.0 104.320511 2537.0 146.060806 32806.0 170.997543 5782.0 172.039948 15290.0 190.050888 14044.0 218.082138 71390.0 236.737579 2451.0 277.82486 2880.0 430.11734 118130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123920 PEPMASS=484.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicergoline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13 INCHI=InChI=1S/C24H26BrN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1 INCHIAUX=YSEXMKHXIOCEJA-FVFQAYNVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123920 SCANS=21484 56.050011 8284.0 70.065536 8253.0 72.603447 2916.0 74.178253 3010.0 82.065376 7963.0 92.383568 3490.0 94.06501 5080.0 115.054573 5251.0 126.092033 3677.0 127.294579 3812.0 129.070084 4926.0 141.069733 6584.0 144.080826 31454.0 155.944077 6845.0 156.08165 5506.0 157.960556 7555.0 158.096542 14294.0 165.070236 4092.0 166.06459 3743.0 167.072144 52560.0 167.084137 5035.0 168.080658 212475.0 168.659073 3636.0 169.088379 19238.0 169.805222 3246.0 170.096298 82210.0 171.974426 4231.0 178.07785 5865.0 179.085693 38113.0 180.080704 20071.0 181.08844 143550.0 181.104279 5361.0 182.096344 495979.0 183.105072 5178.0 183.939163 19382.0 184.11174 5304.0 185.401917 4101.0 192.080353 18757.0 193.088455 33673.0 194.096466 103344.0 195.090714 51391.0 195.104889 50920.0 196.098816 223609.0 197.086121 3171.0 197.107315 20585.0 199.062744 25568.0 199.09848 3881.0 201.949783 67737.0 204.079849 26858.0 205.08847 155753.0 206.096756 122798.0 207.088196 98071.0 207.108582 16884.0 208.114166 189575.0 209.105331 40711.0 210.112015 28006.0 210.127609 70285.0 211.122757 418672.0 218.096252 44346.0 219.103989 31873.0 220.113434 208097.0 221.106735 538220.0 222.113632 36563.0 222.127899 41980.0 223.122635 173784.0 228.089111 3440.0 233.10733 18128.0 234.114014 73047.0 235.122559 594517.0 236.130447 274090.0 237.138596 78931.0 248.130234 6496.0 249.138077 113363.0 250.145889 14547.0 251.15387 390630.0 253.132736 32332.0 267.148346 33775.0 268.156738 54703.0 277.23175 3730.0 408.502258 3807.0 422.048889 6670.0 436.064392 96454.0 437.072571 94907.0 450.085144 3627.0 451.083649 5014.0 452.0961 2932890.0 484.122772 194915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123921 PEPMASS=414.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]-3-indol-3-ylpropanoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C20H18ClN3O5/c1-2-29-20(26)18(9-12-11-22-17-6-4-3-5-14(12)17)23-19(25)15-8-7-13(24(27)28)10-16(15)21/h3-8,10-11,18,22H,2,9H2,1H3,(H,23,25) INCHIAUX=AEGMTRFJZYFDRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123921 SCANS=21485 57.303791 2185.0 61.988091 2491.0 63.687908 2947.0 67.635109 2648.0 81.993263 23056.0 92.397537 2768.0 98.996277 29064.0 112.004097 3762.0 116.050591 55219.0 120.009087 3187.0 128.0354 237222.0 136.239853 3403.0 146.024689 14124.0 147.020065 412136.0 155.985748 120940.0 165.030609 38880.0 177.030273 5113.0 183.056473 3108.0 188.046616 3914.0 190.069305 2675.0 191.010025 32214.0 194.996277 65999.0 199.976166 19312.0 203.009888 183876.0 209.927689 3113.0 221.020157 16319.0 227.045822 30293.0 238.986877 82974.0 249.051605 204709.0 257.092743 17274.0 285.02829 462278.0 368.043732 11192.0 368.578918 2816.0 375.558777 2988.0 393.975616 3479.0 414.086212 16420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123922 PEPMASS=416.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C20H18ClN3O5/c1-2-29-20(26)18(9-12-11-22-17-6-4-3-5-14(12)17)23-19(25)15-8-7-13(24(27)28)10-16(15)21/h3-8,10-11,18,22H,2,9H2,1H3,(H,23,25) INCHIAUX=AEGMTRFJZYFDRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123922 SCANS=21486 55.72728 3197.0 103.053253 4697.0 104.284126 4392.0 109.991631 4502.0 115.054024 59882.0 117.057007 14238.0 117.069397 5775.0 118.06488 119016.0 119.085587 3574.0 120.644051 3191.0 125.986504 484692.0 130.064926 872777.0 131.072861 6563.0 132.080505 48799.0 137.987335 2911.0 142.06488 86063.0 143.072525 51564.0 144.080688 37089.0 146.059845 56692.0 153.981293 311798.0 157.076126 26807.0 158.083572 806824.0 160.075363 81857.0 169.976196 262159.0 170.059647 278050.0 170.076385 6139.0 174.090607 19808.0 182.995895 3948.0 183.979233 1072262.0 188.070389 65517.0 201.990631 4387.0 216.101532 158328.0 243.091751 4945.0 253.000305 3784.0 300.064209 4539.0 304.615326 2983.0 310.05014 33335.0 324.052032 17873.0 342.062927 1266604.0 352.04718 13629.0 370.005554 6964.0 370.057831 177370.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123923 PEPMASS=460.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]-3-indol-3-ylpropanoate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(Cc1c[nH]c2ccccc12)N=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C20H18ClN3O5/c1-2-29-20(26)18(9-12-11-22-17-6-4-3-5-14(12)17)23-19(25)15-8-7-13(24(27)28)10-16(15)21/h3-8,10-11,18,22H,2,9H2,1H3,(H,23,25) INCHIAUX=AEGMTRFJZYFDRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123923 SCANS=21487 54.27203 2682.0 61.38792 2618.0 61.988178 3110.0 63.288132 2191.0 71.388496 2469.0 90.520523 2361.0 92.402611 3342.0 116.051842 3407.0 128.035278 4663.0 136.249084 2680.0 144.045959 5851.0 145.053879 4437.0 146.060959 10208.0 147.020111 29627.0 155.986191 5533.0 160.040054 4951.0 170.99675 10822.0 172.040268 91733.0 194.997162 3622.0 203.009232 4116.0 207.967453 8604.0 246.150482 2324.0 247.084549 10193.0 248.092636 75102.0 249.051773 21669.0 280.666656 2335.0 285.027557 47532.0 303.218048 3542.0 329.68512 2574.0 414.087463 11389.0 440.09082 2644.0 460.128693 119245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123924 PEPMASS=459.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-[(triphenylmethoxy)methyl]-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O INCHI=InChI=1S/C26H28O6/c1-30-25-24(29)23(28)22(27)21(32-25)17-31-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27-29H,17H2,1H3 INCHIAUX=WYAMNJUPQNEGOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123924 SCANS=21488 55.367649 3099.0 57.89727 3862.0 83.371834 4537.0 91.05439 222001.0 97.02626 3602.0 97.438698 3685.0 108.665672 3630.0 115.0541 80894.0 117.877457 4225.0 136.067505 4271.0 140.099792 3705.0 141.070038 25478.0 164.062195 6927.0 165.069885 5092164.0 202.077438 67884.0 203.086273 6408.0 215.05246 194843.0 215.085434 241426.0 217.068298 83436.0 226.075333 4194.0 227.084869 39469.0 228.093109 994080.0 241.101028 70174.0 242.109482 38656.0 243.116684 4721669.0 256.080658 7839.0 288.791656 4126.0 459.177399 2446084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123925 PEPMASS=481.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-[(triphenylmethoxy)methyl]-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O INCHI=InChI=1S/C26H28O6/c1-30-25-24(29)23(28)22(27)21(32-25)17-31-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27-29H,17H2,1H3 INCHIAUX=WYAMNJUPQNEGOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123925 SCANS=21489 55.671101 2209.0 66.742851 2522.0 73.95491 2799.0 103.564507 2659.0 118.66436 2685.0 153.881424 2514.0 223.97789 2517.0 476.307068 3023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123926 PEPMASS=437.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-[(triphenylmethoxy)methyl]-2H-3,4,5,6-tetrahydropyran-3,4,5-triol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O INCHI=InChI=1S/C26H28O6/c1-30-25-24(29)23(28)22(27)21(32-25)17-31-26(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21-25,27-29H,17H2,1H3 INCHIAUX=WYAMNJUPQNEGOI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123926 SCANS=21490 51.53751 2674.0 51.540241 2597.0 52.27634 2539.0 57.822239 2745.0 66.746613 3020.0 73.958488 3000.0 82.404381 3767.0 92.384804 3102.0 97.509537 2903.0 103.466698 2784.0 223.856033 3027.0 279.042419 3669.0 300.893005 2858.0 303.120087 4992.0 366.945923 3274.0 378.576782 3151.0 437.192688 2126127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123927 PEPMASS=379.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl}-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1 INCHI=InChI=1S/C23H19ClO3/c1-26-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-27-21-11-9-20(24)10-12-21/h2-15H,16H2,1H3/b13-7+ INCHIAUX=QBWPHRWCSIEVAR-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123927 SCANS=21491 50.015572 4454.0 51.023441 4173.0 53.039051 59121.0 55.018318 38452.0 60.535461 2966.0 61.97612 2747.0 69.033737 4213.0 79.054413 19706.0 79.143593 2952.0 81.033623 6496.0 82.395714 4092.0 91.054298 169295.0 91.94207 2992.0 92.374001 4100.0 93.069939 3815.0 95.049118 23318.0 103.054047 19959.0 104.282219 3451.0 105.033409 610335.0 105.069977 3982.0 107.049309 5157.0 113.015068 18868.0 115.054108 162830.0 117.069633 70790.0 119.048882 6908.0 119.085541 72814.0 121.064774 6359.0 128.061691 12485.0 129.06987 6656.0 131.048798 33594.0 133.06488 5196.0 141.009964 57500.0 141.069595 12117.0 143.048904 12557.0 145.064636 123083.0 147.080444 47585.0 149.059784 11983.0 152.061661 23854.0 152.091324 3148.0 153.069794 18154.0 157.064224 4703.0 161.059692 19640.0 165.069656 170995.0 165.085449 5669.0 166.077393 23531.0 167.08548 37748.0 173.059784 17310.0 176.061813 16156.0 177.06929 41081.0 178.07753 1181499.0 179.085297 419990.0 179.098755 9614.0 180.092575 53440.0 181.064911 12633.0 181.100601 5375.0 183.658447 3131.0 184.334412 3034.0 189.069794 18653.0 190.077332 61834.0 191.085297 170484.0 192.092773 59415.0 193.064972 6411.0 193.100616 77864.0 194.071899 13699.0 195.080368 51344.0 195.11702 23351.0 197.095657 14273.0 202.077332 101375.0 203.085236 185578.0 204.092834 3647.0 205.065338 31197.0 205.101334 34186.0 206.071899 35068.0 207.080627 32838.0 208.088058 90084.0 209.095856 13819.0 211.912613 2983.0 218.071808 33457.0 219.079498 42263.0 220.087997 30742.0 221.095779 632796.0 222.103455 6373.0 223.111206 104420.0 233.095779 102315.0 234.10347 6798.0 235.074829 17020.0 236.083038 32557.0 239.106506 37848.0 251.106216 2574531.0 379.109131 39065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123928 PEPMASS=401.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl}-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1 INCHI=InChI=1S/C23H19ClO3/c1-26-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-27-21-11-9-20(24)10-12-21/h2-15H,16H2,1H3/b13-7+ INCHIAUX=QBWPHRWCSIEVAR-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123928 SCANS=21492 66.737106 2369.0 66.741096 3332.0 70.839104 2148.0 73.953499 2737.0 80.947403 2222.0 87.70105 2167.0 92.373558 3074.0 104.283203 3264.0 105.032837 3056.0 110.380386 2263.0 126.468681 2439.0 130.043213 2652.0 130.300934 2798.0 136.201691 2798.0 153.995453 2591.0 170.9935 2491.0 251.106445 42505.0 265.086365 5166.0 279.100494 17863.0 280.108154 16836.0 306.084656 3999.0 365.113556 50407.0 401.090881 420036.0 401.170563 25476.0 577.691284 2791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123929 PEPMASS=377.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl}-1-phenylprop-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1 INCHI=InChI=1S/C23H19ClO3/c1-26-23-14-8-17(7-13-22(25)18-5-3-2-4-6-18)15-19(23)16-27-21-11-9-20(24)10-12-21/h2-15H,16H2,1H3/b13-7+ INCHIAUX=QBWPHRWCSIEVAR-NTUHNPAUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123929 SCANS=21493 50.509819 1929.0 52.541359 2230.0 53.087421 1964.0 60.525711 2300.0 78.913239 2160.0 92.995888 5196.0 104.953941 12590.0 123.843697 2216.0 126.995621 5449.0 136.808701 2164.0 157.405792 2836.0 157.977554 3197.0 213.894928 2351.0 223.037247 3009.0 242.985779 10458.0 292.98349 24452.0 309.14679 3388.0 345.068848 118049.0 345.115845 4917.0 376.977936 12721.0 377.094971 10056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123930 PEPMASS=341.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CAFESTOL ACETATE CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC1(O)CC23CCC4c5ccoc5CCC4(C)C2CCC1C3 INCHI=InChI=1S/C22H30O4/c1-14(23)26-13-22(24)12-21-9-5-17-16-7-10-25-18(16)6-8-20(17,2)19(21)4-3-15(22)11-21/h7,10,15,17,19,24H,3-6,8-9,11-13H2,1-2H3/t15-,17-,19+,20-,21?,22+/m1/s1 INCHIAUX=PTGGVIKFNQSFBY-PCEBFAEYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123930 SCANS=21494 51.975101 2861.0 53.039101 12820.0 55.018299 13435.0 55.054619 25079.0 59.492828 3071.0 60.249451 3099.0 65.039009 4521.0 67.054588 94261.0 69.070107 29012.0 75.026604 4617.0 79.054413 142716.0 81.033653 79058.0 81.070038 121235.0 83.049187 3417.0 91.054283 469041.0 93.03627 11153.0 93.069832 164269.0 95.049118 62634.0 95.085541 63468.0 103.053917 27360.0 105.069794 942791.0 107.048897 19851.0 107.085411 107839.0 109.064499 43382.0 109.101387 36024.0 115.054001 6024.0 117.069656 60216.0 118.707382 2970.0 119.048866 7201.0 119.085373 496033.0 121.064636 121123.0 121.101128 40702.0 128.061905 12026.0 129.069839 40583.0 130.077744 5479.0 131.049057 90843.0 131.085358 78033.0 132.093597 4178.0 133.064606 298967.0 133.101013 81750.0 135.080063 68401.0 135.116638 16782.0 141.069626 17523.0 142.077499 6017.0 143.085205 58281.0 145.064697 39027.0 145.100967 76461.0 147.080322 359497.0 147.116592 971679.0 149.095825 14025.0 153.070084 3268.0 155.085861 33853.0 157.064606 22988.0 157.100922 41630.0 159.080032 61179.0 159.116211 26483.0 161.095932 25856.0 161.132324 6879.0 165.069336 3286.0 165.12648 21295.0 166.077255 5188.0 167.085449 12635.0 169.064575 4526.0 169.100845 30478.0 171.079758 25272.0 171.116714 29982.0 173.095871 135210.0 173.132385 19503.0 175.111771 13405.0 179.085266 6840.0 181.100998 20030.0 182.109375 3797.0 183.079514 12630.0 183.116302 24883.0 185.095505 33281.0 185.131927 17027.0 187.111465 43287.0 187.147354 27391.0 193.10144 14091.0 195.115952 14219.0 197.095474 5270.0 197.132233 17125.0 199.111832 34599.0 199.146912 32175.0 201.126663 22830.0 206.109528 5274.0 206.533569 3080.0 207.116257 19911.0 207.137482 68009.0 209.13176 11612.0 210.318985 4489.0 211.111465 19380.0 211.146057 9459.0 213.128433 5224.0 219.11644 3439.0 221.131866 23912.0 223.148239 4424.0 225.126251 33568.0 225.164017 5971.0 235.148117 20234.0 237.163528 11586.0 239.142792 29237.0 239.178711 4021.0 253.157288 23462.0 253.194168 30966.0 259.169403 14651.0 263.178772 47618.0 281.18927 826934.0 323.198944 4885.0 341.210144 569371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123931 PEPMASS=503.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Madecassic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C INCHI=InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 INCHIAUX=PRAUVHZJPXOEIF-AOLYGAPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123931 SCANS=21495 66.130028 2663.0 66.68071 3188.0 73.029121 14788.0 73.977287 3760.0 77.613007 2786.0 83.049606 4591.0 104.318459 5329.0 115.76635 2846.0 124.850609 4348.0 126.880592 2889.0 146.9617 3023.0 187.834641 3441.0 208.049576 15147.0 361.671234 3247.0 389.284882 15570.0 437.306427 18711.0 485.331055 3215.0 503.338226 4969212.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123932 PEPMASS=549.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Madecassic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C INCHI=InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 INCHIAUX=PRAUVHZJPXOEIF-AOLYGAPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123932 SCANS=21496 52.86351 2586.0 55.1534 2401.0 60.55468 2504.0 65.192574 2783.0 74.938164 3110.0 82.423172 3495.0 84.686852 2677.0 92.405991 3973.0 104.310593 2657.0 104.317627 2795.0 118.692062 3425.0 142.28569 2895.0 437.304077 2984.0 471.193604 3796.0 503.338379 429973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123933 PEPMASS=487.342 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Madecassic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C INCHI=InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 INCHIAUX=PRAUVHZJPXOEIF-AOLYGAPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123933 SCANS=21497 55.054741 22139.0 57.070381 2923.0 58.285671 2643.0 62.699089 2857.0 65.249733 2835.0 67.054527 27521.0 69.033821 4277.0 69.070183 24392.0 79.054428 20857.0 79.52269 2924.0 81.070099 56203.0 83.049377 11182.0 83.085648 11481.0 91.054161 30495.0 93.070007 64842.0 95.049263 13684.0 95.085587 97725.0 97.06485 19225.0 105.069847 75837.0 107.085426 113840.0 109.064919 6901.0 109.101021 45493.0 111.080452 17213.0 117.069656 13163.0 118.692032 3752.0 119.085487 188711.0 121.064529 5549.0 121.101143 68909.0 123.080231 11975.0 123.116524 11774.0 128.062546 2940.0 129.069565 6350.0 131.085419 70120.0 133.101151 149121.0 135.080795 26807.0 135.116531 26165.0 136.255066 4135.0 142.078232 6177.0 143.0858 40539.0 144.093582 12175.0 145.101105 159248.0 147.079987 4234.0 147.116638 54667.0 149.095871 11638.0 149.132614 14671.0 153.090881 2961.0 155.085342 4431.0 156.09346 11998.0 157.101181 58660.0 158.109268 13453.0 159.116837 101400.0 161.095978 15267.0 161.132095 27216.0 163.075348 13541.0 163.112244 3472.0 163.148163 13151.0 169.10173 12713.0 170.108505 6056.0 170.573181 2800.0 171.116608 37110.0 173.132599 60599.0 175.111694 12015.0 175.147751 31705.0 177.091766 11641.0 177.127197 13380.0 177.163986 13654.0 181.102768 3702.0 182.106735 3487.0 183.116898 11203.0 185.132416 18778.0 185.149185 3295.0 187.118393 2922.0 187.147995 93181.0 189.126816 5252.0 189.163483 47895.0 191.142776 25384.0 191.179504 11518.0 197.132278 11712.0 199.147949 52133.0 201.163635 45210.0 203.143143 15556.0 203.179932 22017.0 205.158249 29052.0 208.216476 18586.0 211.147751 4389.0 213.163589 20989.0 215.142838 6821.0 215.178436 27214.0 217.158051 56806.0 219.174713 2920.0 220.082474 3553.0 225.163803 5650.0 227.180206 4707.0 229.159058 5814.0 231.173843 6852.0 233.154541 5762.0 235.169205 65597.0 247.168884 45651.0 249.185089 4837.0 255.168289 10535.0 261.184784 16830.0 321.257477 4339.0 367.260834 12162.0 375.303619 5695.0 387.30368 6183.0 393.314453 26719.0 405.314178 60049.0 406.77301 2861.0 410.093842 2984.0 421.309357 35497.0 423.324982 29610.0 433.308228 28401.0 439.319397 6983.0 441.335938 10526.0 451.319122 72050.0 469.330933 23590.0 487.340302 12698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123934 PEPMASS=527.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Madecassic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C INCHI=InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1 INCHIAUX=PRAUVHZJPXOEIF-AOLYGAPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123934 SCANS=21498 73.973717 2928.0 77.505676 3439.0 92.025833 3043.0 104.312302 3179.0 108.343086 2910.0 144.178406 2795.0 203.482452 3141.0 300.362335 3447.0 483.349152 4658.0 514.420959 3496.0 527.333557 2689263.0 530.476807 5053.0 545.340637 14309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123935 PEPMASS=266.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="cyclohexyloxy(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methane, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COC1CCCCC1)CCC2 INCHI=InChI=1S/C17H32NO/c1-18-12-6-5-11-17(18)15(8-7-13-18)14-19-16-9-3-2-4-10-16/h15-17H,2-14H2,1H3/q+1 INCHIAUX=XPFJVBYUWABAFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123935 SCANS=21499 55.054779 17959.0 58.065552 33984.0 58.727558 2321.0 64.914291 2282.0 69.871132 2409.0 70.065247 2333.0 70.469437 2638.0 78.013519 4365.0 81.070343 5359.0 83.085739 35070.0 84.080917 3088.0 85.834106 2449.0 92.375977 2671.0 93.069809 3129.0 98.096611 2895.0 104.281883 2950.0 107.008591 2520.0 124.111252 2680.0 138.126953 2728.0 166.158997 54370.0 184.169373 84791.0 191.103821 2454.0 193.65097 2252.0 209.94548 4122.0 266.247528 2035315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123936 PEPMASS=433.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(C)cc(C)cc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-13-5-7-17(8-6-13)28-21-20(22(30)25-12-24-21)27-23(28)31-11-18(29)26-19-15(3)9-14(2)10-16(19)4/h5-10,12H,11H2,1-4H3,(H,26,29)(H,24,25,30) INCHIAUX=NDQHEJHAXOBPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123936 SCANS=21500 73.523293 3135.0 77.230263 3786.0 92.374474 4410.0 102.753479 3383.0 104.281563 4453.0 105.094994 2837.0 116.83078 2887.0 118.065071 5135.0 130.065018 5369.0 162.036758 35762.0 163.040009 17889.0 164.052536 4190.0 169.076904 3366.0 172.086838 6273.0 173.089142 2828.0 185.093857 5498.0 189.048187 30055.0 190.031662 40948.0 190.050797 21681.0 191.035461 30420.0 193.042618 14339.0 194.046005 5166.0 198.066132 4368.0 199.069977 3887.0 202.042038 5421.0 203.046722 4394.0 212.081772 158126.0 213.085388 174769.0 214.092484 28962.0 216.058746 28083.0 217.06311 24534.0 230.014618 5835.0 230.038086 90576.0 231.041183 99446.0 238.08371 20143.0 239.087418 20256.0 244.023819 5885.0 244.053589 670170.0 245.056595 711693.0 254.056854 4323.0 257.048584 77225.0 258.051727 105457.0 261.265991 2984.0 262.064148 30078.0 263.067596 34336.0 271.064392 619569.0 272.067169 814849.0 299.059265 767244.0 300.062103 1344468.0 366.8526 3179.0 433.151184 141291.0 699.981934 3143.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123937 PEPMASS=434.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(C)cc(C)cc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-13-5-7-17(8-6-13)28-21-20(22(30)25-12-24-21)27-23(28)31-11-18(29)26-19-15(3)9-14(2)10-16(19)4/h5-10,12H,11H2,1-4H3,(H,26,29)(H,24,25,30) INCHIAUX=NDQHEJHAXOBPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123937 SCANS=21501 103.765617 2865.0 104.275352 3661.0 107.693199 2741.0 130.064514 7407.0 144.080826 17739.0 145.075317 5239.0 146.095917 18489.0 157.076431 4699.0 157.955307 3773.0 158.059753 6294.0 158.096146 40974.0 159.06749 4229.0 159.103897 22159.0 162.036926 62994.0 164.052368 6912.0 169.075012 6977.0 172.086563 21094.0 175.031616 5055.0 176.889603 3263.0 176.906525 3036.0 184.086151 13911.0 185.094513 5945.0 189.047882 67436.0 190.031693 98810.0 193.042435 19347.0 198.065872 5491.0 202.042725 21661.0 212.081451 394953.0 213.089417 64697.0 216.05896 68112.0 217.043472 7254.0 230.037766 241868.0 237.076965 33823.0 238.084656 65077.0 239.092377 6508.0 244.053391 1698867.0 246.06958 4043.0 253.052658 16781.0 256.040405 5120.0 257.04834 207639.0 262.063934 71236.0 271.064148 1840497.0 299.059052 2673829.0 416.150848 20133.0 434.1633 212083.0 443.694672 3525.0 452.338715 3496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123938 PEPMASS=432.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(C)cc(C)cc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-13-5-7-17(8-6-13)28-21-20(22(30)25-12-24-21)27-23(28)31-11-18(29)26-19-15(3)9-14(2)10-16(19)4/h5-10,12H,11H2,1-4H3,(H,26,29)(H,24,25,30) INCHIAUX=NDQHEJHAXOBPJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123938 SCANS=21502 65.014076 115725.0 65.998108 79295.0 66.741501 2858.0 68.013687 16354.0 82.397949 3004.0 82.480812 2557.0 92.025291 87641.0 93.009277 14625.0 98.117302 3215.0 104.286278 2891.0 135.030884 3099.0 155.061569 860058.0 156.057205 3693.0 157.963501 2981.0 180.326202 3174.0 180.573532 2980.0 182.072556 41752.0 187.034302 24414.0 197.059402 51605.0 197.330246 2681.0 198.066772 30913.0 206.064774 41804.0 212.202744 3418.0 214.044464 12056.0 225.078232 852234.0 228.023071 7027.0 236.070236 11043.0 237.078156 3459.0 241.073486 64004.0 255.034576 155232.0 256.04248 385241.0 257.050232 255590.0 264.06308 4376.0 269.050537 27265.0 271.06601 29784.0 297.045288 47391.0 358.166809 44323.0 385.32962 2697.0 432.149689 522023.0 664.840942 3222.0 752.059875 3315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123939 PEPMASS=351.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(1-ethyl-5-methylpyrazol-4-yl)carbonylamino]-3-methyl-6-oxo-2H,7H,7aH-azeti dino[2,1-b]1,3-thiazine-4-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1ncc(C(O)=NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c1C INCHI=InChI=1S/C15H18N4O4S/c1-4-18-8(3)9(5-16-18)12(20)17-10-13(21)19-11(15(22)23)7(2)6-24-14(10)19/h5,10,14H,4,6H2,1-3H3,(H,17,20)(H,22,23) INCHIAUX=FIUJGVUMNGDCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123939 SCANS=21503 58.578468 2555.0 68.049957 82854.0 68.061378 2820.0 70.065536 68221.0 73.492203 2611.0 80.049667 5168.0 82.06546 2629.0 83.060692 17360.0 85.494659 2603.0 93.057587 2943.0 95.060402 14579.0 105.044983 3657.0 107.060059 5134.0 108.056297 3182.0 109.039703 297911.0 109.07679 2598.0 111.026741 3502.0 111.091652 42816.0 112.021393 37480.0 117.763062 2737.0 118.707397 3426.0 120.055603 31167.0 123.091614 18734.0 126.037399 14663.0 133.039825 4502.0 135.055435 39052.0 136.087143 12940.0 137.070999 802787.0 139.086655 3968.0 142.009842 2704.0 148.08728 24589.0 149.05835 4721.0 150.052368 3816.0 150.066116 117568.0 154.097244 5820.0 158.027054 320794.0 161.070908 13187.0 166.044998 5662.0 166.061066 162888.0 166.096832 27505.0 178.097473 1137376.0 194.092422 1313977.0 210.069595 11513.0 211.077454 47010.0 213.170639 3044.0 238.064133 18120.0 244.534134 2646.0 307.122345 3608.0 339.699646 2871.0 351.111145 48274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123940 PEPMASS=349.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-[(1-ethyl-5-methylpyrazol-4-yl)carbonylamino]-3-methyl-6-oxo-2H,7H,7aH-azeti dino[2,1-b]1,3-thiazine-4-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1ncc(C(O)=NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c1C INCHI=InChI=1S/C15H18N4O4S/c1-4-18-8(3)9(5-16-18)12(20)17-10-13(21)19-11(15(22)23)7(2)6-24-14(10)19/h5,10,14H,4,6H2,1-3H3,(H,17,20)(H,22,23) INCHIAUX=FIUJGVUMNGDCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123940 SCANS=21504 57.97506 3824.0 65.998154 20436.0 74.00013 2262.0 82.029762 2657.0 92.435722 2616.0 107.061569 157448.0 109.077171 17485.0 124.023071 3748.0 136.299576 2569.0 137.072052 3376.0 142.034195 2337.0 147.043701 9564.0 148.051727 3698.0 155.572113 2258.0 158.068192 2883.0 176.083038 40863.0 192.060516 4417.0 192.077774 17809.0 196.010117 2724.0 204.078079 3910.0 210.070786 21821.0 219.088669 15374.0 222.088486 2804.0 236.051498 8269.0 243.125366 18459.0 271.12027 58662.0 271.151154 3156.0 278.097992 4417.0 305.107178 12343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123941 PEPMASS=373.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(1-ethyl-5-methylpyrazol-4-yl)carbonylamino]-3-methyl-6-oxo-2H,7H,7aH-azeti dino[2,1-b]1,3-thiazine-4-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1ncc(C(O)=NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c1C INCHI=InChI=1S/C15H18N4O4S/c1-4-18-8(3)9(5-16-18)12(20)17-10-13(21)19-11(15(22)23)7(2)6-24-14(10)19/h5,10,14H,4,6H2,1-3H3,(H,17,20)(H,22,23) INCHIAUX=FIUJGVUMNGDCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123941 SCANS=21505 63.633968 2586.0 80.390968 2289.0 109.039307 13862.0 136.036774 26159.0 136.272888 3110.0 137.070831 42730.0 164.835175 2463.0 180.008789 114119.0 216.07428 217876.0 234.065475 5049.0 260.045715 5173.0 267.086975 3001.0 285.114777 11786.0 301.10907 11911.0 311.093872 10363.0 329.103363 13592.0 373.093445 329004.0 389.495392 2858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123942 PEPMASS=395.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-[(1-ethyl-5-methylpyrazol-4-yl)carbonylamino]-3-methyl-6-oxo-2H,7H,7aH-azeti dino[2,1-b]1,3-thiazine-4-carboxylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1ncc(C(O)=NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c1C INCHI=InChI=1S/C15H18N4O4S/c1-4-18-8(3)9(5-16-18)12(20)17-10-13(21)19-11(15(22)23)7(2)6-24-14(10)19/h5,10,14H,4,6H2,1-3H3,(H,17,20)(H,22,23) INCHIAUX=FIUJGVUMNGDCKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123942 SCANS=21506 65.347656 1917.0 73.990677 2393.0 82.44239 3129.0 103.522827 2891.0 104.339882 2566.0 136.278549 2767.0 211.720306 3601.0 349.240936 2977.0 406.63797 2614.0 419.971893 2320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123943 PEPMASS=437.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-2-methoxy-6-phenyl-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-dioxachromen-3 -yl 4-methylbenzenesulfonate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1OS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H24O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16-22H,12H2,1-2H3 INCHIAUX=BBWKTKLCLZHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123943 SCANS=21507 61.38583 3481.0 65.035172 5818.0 65.038963 150705.0 67.054611 76127.0 69.033867 253537.0 71.049477 38364.0 74.934937 2796.0 79.054543 39585.0 81.03373 261414.0 82.39286 3323.0 83.012428 3628.0 83.0494 7746.0 85.028603 182289.0 91.054329 381554.0 92.371094 4762.0 95.049263 34231.0 97.028473 31646.0 99.04406 58169.0 102.724983 3324.0 105.033379 81444.0 105.069801 4499.0 107.04908 61877.0 109.028381 123896.0 109.064827 82964.0 111.043968 13644.0 115.039574 3550.0 115.053963 12980.0 117.069809 7844.0 119.060318 130536.0 121.064636 53237.0 125.023483 25516.0 127.038834 229423.0 127.049522 7935.0 129.069565 4238.0 131.033875 15704.0 131.085281 56140.0 139.020996 45157.0 141.05513 4340.0 141.068207 10242.0 144.057434 4480.0 145.064804 7837.0 149.059128 4113.0 155.01593 361986.0 159.080368 14853.0 173.026184 18742.0 187.074936 107830.0 191.038391 3507.0 233.082031 5521.0 239.03688 163956.0 251.03685 69708.0 259.094238 3948.0 281.04776 33388.0 299.058258 57270.0 336.376465 3486.0 390.457672 3932.0 405.103455 4054.0 422.168549 5591.0 434.827667 5248.0 437.192688 6546167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123944 PEPMASS=459.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-hydroxy-2-methoxy-6-phenyl-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-dioxachromen-3 -yl 4-methylbenzenesulfonate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1OS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H24O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16-22H,12H2,1-2H3 INCHIAUX=BBWKTKLCLZHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123944 SCANS=21508 53.039021 76621.0 55.018211 20800.0 55.054642 20695.0 57.033909 110562.0 59.049591 94285.0 61.028801 58455.0 65.038597 5639.0 68.978859 5971.0 69.033836 393456.0 71.012993 44001.0 71.045273 8791.0 71.049461 220379.0 73.028664 6144.0 75.044121 25184.0 79.054489 284860.0 81.033699 555649.0 83.013023 6823.0 85.028526 243049.0 85.06472 34975.0 87.038437 6671.0 87.044189 109407.0 91.054314 221264.0 92.374168 6110.0 95.048683 5310.0 97.028412 103480.0 99.044006 94354.0 101.023087 24835.0 101.059357 11053.0 103.038712 21934.0 103.053993 22568.0 104.282204 7186.0 105.033409 73751.0 105.069839 6720.0 107.010651 8308.0 107.049042 218667.0 109.028267 68572.0 111.044098 58664.0 112.115021 5257.0 113.059708 45348.0 115.038979 58922.0 115.053551 6548.0 117.054222 18048.0 117.069809 22864.0 121.064392 67139.0 127.038773 54281.0 128.061646 5805.0 129.07019 42090.0 131.048416 10182.0 141.054443 139540.0 145.05101 6027.0 149.05957 30813.0 159.065018 341952.0 159.079926 12487.0 163.036484 73129.0 163.073608 7393.0 181.046799 10497.0 195.008408 273807.0 209.025635 8195.0 236.035492 23912.0 255.062393 55177.0 265.106232 29524.0 285.831879 6514.0 287.088409 6157128.0 305.098694 26434.0 328.114288 110167.0 353.068573 7013.0 459.107422 4420171.0 477.118073 30910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123945 PEPMASS=481.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-hydroxy-2-methoxy-6-phenyl-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-dioxachromen-3 -yl 4-methylbenzenesulfonate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1OS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H24O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16-22H,12H2,1-2H3 INCHIAUX=BBWKTKLCLZHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123945 SCANS=21509 92.384209 2660.0 92.939796 2631.0 134.893051 2306.0 172.031509 3029.0 211.467148 2684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123946 PEPMASS=471.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-hydroxy-2-methoxy-6-phenyl-2H-3,4,5,6,7,8,4a,8a-octahydro-5,7-dioxachromen-3 -yl 4-methylbenzenesulfonate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC2COC(c3ccccc3)OC2C(O)C1OS(=O)(=O)c1ccc(C)cc1 INCHI=InChI=1S/C21H24O8S/c1-13-8-10-15(11-9-13)30(23,24)29-19-17(22)18-16(27-21(19)25-2)12-26-20(28-18)14-6-4-3-5-7-14/h3-11,16-22H,12H2,1-2H3 INCHIAUX=BBWKTKLCLZHSJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123946 SCANS=21510 92.385422 2579.0 129.996109 2298.0 138.49971 2417.0 154.896744 2518.0 198.168427 2389.0 316.98407 3361.0 366.980865 2541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123947 PEPMASS=358.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24) INCHIAUX=GMUVRLXQBFCUME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123947 SCANS=21511 57.04512 6416.0 57.6861 2932.0 58.995369 4283.0 62.461109 3584.0 69.288132 2883.0 73.951622 4030.0 76.84227 2809.0 77.892281 2946.0 79.054367 3327.0 79.908096 2798.0 84.95977 3277.0 84.985352 22802.0 88.236328 3074.0 94.065468 4696.0 105.033188 5975.0 106.040176 5869.0 106.065086 45433.0 107.023918 6522.0 108.055496 16562.0 110.035217 3849.0 111.043213 2794.0 117.057793 4875.0 118.650108 4588.0 124.050346 23726.0 126.012161 5369.0 132.044327 7190.0 133.050934 7587.0 134.03511 6035.0 134.060165 64354.0 136.076035 6539.0 137.0457 101771.0 139.991287 50955.0 140.028244 4253.0 144.044235 17190.0 148.075607 94817.0 149.045624 138826.0 150.012863 6574.0 150.053558 171751.0 150.996216 39002.0 151.06131 400407.0 152.027512 20242.0 153.022705 13851.0 154.006912 4353.0 157.965866 3826.0 159.067627 3985.0 161.04541 30346.0 162.053513 85314.0 163.061295 157227.0 168.022308 98880.0 168.037537 5189.0 170.039185 22060.0 177.022522 6610.0 179.056808 7188.0 181.017685 1221899.0 182.024887 25969.0 183.033447 22340.0 186.032669 14688.0 191.053131 3497.0 195.033371 3131206.0 213.043945 32900.0 222.044571 17018.0 223.028168 3639519.0 236.059891 25401.0 248.583374 3629.0 261.592773 3232.0 318.985107 3789.0 340.082916 12916.0 342.63504 2983.0 358.096466 98965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123948 PEPMASS=356.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24) INCHIAUX=GMUVRLXQBFCUME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123948 SCANS=21512 57.97517 41514.0 65.014107 3794.0 65.998291 4987.0 79.029892 40592.0 82.674103 2494.0 95.025436 2657.0 106.040901 17165.0 111.603844 2714.0 118.672302 2586.0 119.049767 3147.0 122.035759 14561.0 122.989166 3373.0 125.017448 4634.0 128.672592 2688.0 134.023438 30452.0 134.06131 15854.0 135.030975 6075.0 137.046646 50646.0 138.013107 82432.0 147.031006 20652.0 149.035049 11051.0 149.046768 273975.0 151.022415 62525.0 152.028412 35675.0 157.988083 3335.0 159.056091 13263.0 160.039902 5738.0 164.057602 58287.0 165.041428 28215.0 173.048233 138091.0 178.03334 35165.0 179.003281 138969.0 180.011154 644599.0 181.018982 641220.0 182.869888 2751.0 190.037598 15805.0 191.017838 5643.0 193.019012 44454.0 195.034561 97400.0 204.053268 6541.0 206.028214 95184.0 221.014084 48680.0 224.071167 11906.0 239.093323 27906.0 253.09584 3379.0 266.067719 5811.0 267.076508 12272.0 281.427032 2712.0 282.099731 224328.0 313.078339 3478.0 356.082336 598872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123949 PEPMASS=380.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24) INCHIAUX=GMUVRLXQBFCUME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123949 SCANS=21513 66.26738 2692.0 69.36322 2278.0 76.691116 2652.0 82.397423 3477.0 104.28241 3113.0 106.890213 2752.0 115.723289 2829.0 121.137238 3072.0 136.205307 3407.0 173.043472 3102.0 204.007599 40843.0 245.009827 12192.0 337.060883 4134.0 380.078003 3619173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123950 PEPMASS=713.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2C)cc1 INCHI=InChI=1S/C16H15N5O3S/c1-9(22)10-3-5-11(6-4-10)19-12(23)7-25-16-20-13-14(21(16)2)17-8-18-15(13)24/h3-6,8H,7H2,1-2H3,(H,19,23)(H,17,18,24) INCHIAUX=GMUVRLXQBFCUME-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123950 SCANS=21514 52.899509 2827.0 57.975189 3910.0 65.919731 3059.0 72.055763 3374.0 82.400612 4585.0 104.290787 3202.0 118.657547 3359.0 137.046616 3775.0 138.012619 5461.0 149.046783 21252.0 151.022415 5217.0 164.059021 3802.0 173.047714 22034.0 179.002991 13652.0 180.0112 57000.0 181.018936 60877.0 208.146652 14444.0 273.435577 3338.0 282.099945 20710.0 356.082458 139797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123951 PEPMASS=673.319 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thapsigargin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O INCHI=InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 INCHIAUX=IXFPJGBNCFXKPI-FSIHEZPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123951 SCANS=21515 53.038792 9323.0 53.622211 4089.0 55.017818 9390.0 55.054722 137654.0 55.05743 7846.0 55.861759 4326.0 56.174641 4107.0 57.070351 389585.0 57.07333 21989.0 60.53574 3865.0 67.054604 53848.0 69.033867 43359.0 71.049408 57429.0 79.053864 18378.0 81.033379 4142.0 81.069618 8883.0 82.39389 4646.0 83.012444 7766.0 83.049362 253347.0 85.028221 4452.0 85.150467 4299.0 91.054321 35844.0 92.374481 4977.0 93.069778 12266.0 95.048393 6071.0 97.027672 5803.0 101.02243 4983.0 103.053436 24659.0 104.283722 4045.0 105.069923 81666.0 107.048424 26313.0 107.085213 7328.0 109.100319 20649.0 111.004402 19204.0 111.04142 18429.0 115.054131 35503.0 116.06234 5561.0 117.069733 33731.0 119.048363 19934.0 119.085342 68317.0 121.064369 30912.0 123.042 17970.0 123.079567 19377.0 125.059769 82498.0 127.075058 5362.0 127.11142 58625.0 128.061966 358374.0 129.069778 98468.0 130.077209 8504.0 131.048386 9393.0 131.085541 67576.0 133.065231 30097.0 133.091476 5699.0 133.100967 89588.0 135.07901 7722.0 141.059052 4492.0 141.069763 68787.0 141.109253 5254.0 142.077515 107829.0 143.08548 692254.0 144.056015 5974.0 144.093109 8931.0 145.064697 124783.0 145.100937 62730.0 146.072311 50617.0 147.067703 6802.0 147.080231 184552.0 149.005859 5186.0 149.059326 4677.0 149.095001 6566.0 152.06163 32594.0 153.055481 7504.0 153.06926 35807.0 154.077896 28327.0 155.060074 13352.0 155.085098 22574.0 157.064743 35792.0 157.087357 5693.0 157.101044 108229.0 158.071503 16263.0 159.080444 98933.0 159.115967 26478.0 160.074387 4667.0 160.088242 120948.0 161.095978 512738.0 162.067154 4775.0 163.07457 8414.0 165.069229 16682.0 165.089249 5754.0 167.084595 78535.0 167.101303 14518.0 169.064804 49826.0 169.100876 32986.0 170.072281 90741.0 171.080215 341180.0 172.087509 51291.0 173.060059 29600.0 173.095993 53925.0 174.051743 6016.0 174.0672 112562.0 175.074692 26416.0 175.111496 29990.0 177.090668 6431.0 179.106308 8751.0 182.072311 4712.0 185.058563 8553.0 185.096008 195923.0 187.075302 57373.0 187.111618 30178.0 188.083176 145492.0 189.090805 690966.0 190.097748 19011.0 191.069046 8522.0 193.062912 46840.0 193.081787 6223.0 195.080124 47598.0 195.097794 7125.0 197.095551 21723.0 198.067368 61441.0 199.075104 66615.0 201.088226 6204.0 203.088821 4927.0 203.1064 81022.0 205.085648 118603.0 207.101288 40351.0 209.113953 10094.0 210.064163 5233.0 211.073273 39628.0 213.090836 262705.0 215.070114 8990.0 215.10643 111957.0 216.076752 4746.0 217.085907 68001.0 220.642258 4300.0 221.115784 4617.0 223.070129 4660.0 231.101334 300901.0 233.080963 31979.0 233.116302 14728.0 237.088135 204785.0 237.145233 22264.0 241.085678 52566.0 249.111633 23434.0 251.09024 39630.0 253.083588 58189.0 255.098221 42757.0 259.096497 121606.0 259.128662 15845.0 265.118256 19442.0 277.106598 144570.0 281.077362 70994.0 281.113922 94795.0 293.115112 40933.0 299.087769 17830.0 308.173798 21826.0 309.181122 50886.0 311.125824 5785.0 315.195038 7490.0 319.154816 41344.0 325.140411 89325.0 336.16684 6269.0 337.139984 33978.0 337.176941 391722.0 341.135376 152906.0 343.150635 5117.0 347.148193 54989.0 355.186676 16554.0 359.147278 7428.0 363.191681 16653.0 365.157898 21745.0 368.73291 4459.0 369.130066 302823.0 371.145081 14949.0 377.195618 30829.0 378.202301 8938.0 381.15802 4689.0 381.204651 95860.0 387.140717 460906.0 403.210968 6240.0 425.1828 30832.0 429.154236 5907.0 447.202606 34630.0 455.963318 4880.0 467.242126 5687.0 469.182251 252660.0 469.256653 85693.0 499.727997 4760.0 513.2453 952942.0 525.244263 22470.0 529.207275 6758.0 552.127441 4381.0 554.271973 7697.0 573.266296 293755.0 613.297363 520009.0 673.318481 915956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123952 PEPMASS=695.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thapsigargin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O INCHI=InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 INCHIAUX=IXFPJGBNCFXKPI-FSIHEZPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123952 SCANS=21516 52.111031 3032.0 53.0509 2905.0 59.013378 142707.0 59.016541 6555.0 82.399971 4450.0 86.786293 3025.0 87.008636 151832.0 87.045021 2414335.0 99.04512 186801.0 143.107834 123434.0 147.0811 3896.0 159.081299 12490.0 172.052765 28769.0 181.705917 3995.0 185.097137 8166.0 186.068695 13056.0 187.076645 142734.0 201.092789 15141.0 211.112549 5695.0 212.083893 5856.0 213.092224 33978.0 228.080017 19467.0 229.087357 36287.0 257.082733 14472.0 269.119324 41426.0 275.091766 5451.0 295.134613 6599.0 311.128937 43096.0 313.18161 6828.0 323.460449 3722.0 328.304077 3623.0 339.125153 44038.0 355.190948 5867.0 357.133881 12643.0 373.203094 16442.0 473.252594 6173.0 533.27594 29623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123953 PEPMASS=668.364 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thapsigargin CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O INCHI=InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 INCHIAUX=IXFPJGBNCFXKPI-FSIHEZPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123953 SCANS=21517 53.002869 4206.0 53.039108 6787.0 54.171928 3159.0 55.05471 204832.0 57.070351 391240.0 64.218887 3243.0 65.671852 3459.0 67.054657 32166.0 69.033867 31644.0 69.789879 3221.0 71.049583 31277.0 83.049393 393283.0 85.028702 5278.0 91.054489 19521.0 92.374008 3679.0 103.05439 17499.0 105.069794 28703.0 107.049141 13264.0 109.064262 4948.0 109.101387 21629.0 115.054321 14472.0 117.06974 16933.0 118.648567 3579.0 119.049423 7761.0 119.085609 47904.0 121.064171 7382.0 123.080093 9058.0 125.059669 47193.0 127.11171 157123.0 128.061996 188172.0 129.069916 58963.0 130.011444 3581.0 130.078171 4485.0 131.085602 32855.0 133.064621 13481.0 133.101212 43360.0 135.080154 5496.0 137.060074 3751.0 141.069748 38205.0 142.077759 39993.0 143.085464 586577.0 145.064804 101722.0 145.101273 19583.0 146.07222 22029.0 147.080353 171137.0 152.062057 15156.0 153.055969 5519.0 153.070007 29439.0 154.07756 7554.0 155.060196 4066.0 155.085358 9249.0 157.065414 29791.0 157.100861 49072.0 158.072723 4247.0 159.080109 61539.0 159.116272 9023.0 160.088181 190315.0 161.095978 381064.0 162.067291 7066.0 163.075134 9183.0 165.091003 7956.0 167.085022 30052.0 167.715759 3995.0 169.064743 74372.0 169.100983 16194.0 170.072662 73622.0 171.080215 206738.0 172.087997 55618.0 173.059189 14006.0 173.096115 52115.0 174.067322 41457.0 175.0755 22587.0 175.111588 14567.0 177.091614 14638.0 179.105881 6517.0 182.073517 4229.0 185.095947 103019.0 186.103912 5583.0 187.075455 65626.0 187.112381 22373.0 188.08313 69962.0 189.090866 454417.0 191.069473 3996.0 195.080643 20672.0 197.096237 8613.0 198.0672 17246.0 199.07518 152876.0 201.053619 4058.0 201.091461 5039.0 201.302933 4266.0 203.106155 63119.0 205.085739 189799.0 206.094208 14326.0 207.10083 32163.0 213.090759 169057.0 215.070847 5830.0 215.106506 115304.0 216.077805 7370.0 217.085587 229558.0 223.073532 4175.0 231.101318 356894.0 233.08075 50582.0 233.117157 21053.0 241.085266 47369.0 249.11171 45902.0 251.090836 90704.0 251.164337 5739.0 259.096344 180974.0 259.131897 20642.0 270.125092 5673.0 271.132599 19677.0 275.12677 8454.0 277.106964 286970.0 277.14151 15626.0 287.200745 26079.0 303.416626 9452.0 319.153534 67667.0 337.163513 20415.0 347.14801 87611.0 359.144836 4726.0 365.158447 56148.0 377.195587 65631.0 403.211578 7905.0 447.201538 5713.0 465.207794 5807.0 491.261932 52975.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123954 PEPMASS=649.323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thapsigargin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O INCHI=InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1 INCHIAUX=IXFPJGBNCFXKPI-FSIHEZPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123954 SCANS=21518 50.163731 2909.0 51.921761 2485.0 59.013359 100398.0 63.539371 3335.0 66.577637 3047.0 66.748779 3189.0 76.783836 2996.0 83.013573 4314.0 87.008698 47916.0 87.045013 1995931.0 92.38205 3742.0 99.045113 124806.0 104.295227 4106.0 128.570251 3312.0 143.107666 84471.0 159.08197 4869.0 172.052963 7213.0 185.060303 3197.0 185.096939 7499.0 186.068283 11800.0 187.076447 50989.0 196.981049 3016.0 201.092773 7478.0 211.113892 6083.0 212.08403 6153.0 213.092957 13517.0 225.128494 3708.0 227.108215 3300.0 228.079437 15001.0 229.063934 3012.0 229.087189 27082.0 257.081116 3888.0 269.119232 32305.0 295.133667 5027.0 311.127747 25003.0 313.183563 4112.0 339.124512 21658.0 355.193024 6778.0 373.201111 4936.0 383.181152 3228.0 474.573059 2985.0 533.275085 5278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123955 PEPMASS=328.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(4-propoxyphenyl)amino]propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C19H21NO4/c1-2-11-22-16-6-4-15(5-7-16)20-10-9-17(21)14-3-8-18-19(12-14)24-13-23-18/h3-8,12,20H,2,9-11,13H2,1H3 INCHIAUX=TXCLNDCLIMTSCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123955 SCANS=21519 50.595291 2543.0 53.039108 2918.0 62.98193 3129.0 65.038773 3137.0 79.170013 3009.0 84.959213 2906.0 92.36467 3194.0 94.041344 55750.0 94.064949 10888.0 95.049248 29534.0 97.715187 2592.0 104.274193 2591.0 113.428307 2621.0 120.044563 9770.0 121.052223 3057.0 122.059898 1358916.0 123.063026 14633.0 149.022842 5365.0 164.106827 2167298.0 165.052399 4948.0 165.110931 19584.0 200.537079 2764.0 269.854126 3039.0 290.21936 2640.0 328.148254 58394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123956 PEPMASS=327.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-3-[(4-propoxyphenyl)amino]propan-1-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCOc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1 INCHI=InChI=1S/C19H21NO4/c1-2-11-22-16-6-4-15(5-7-16)20-10-9-17(21)14-3-8-18-19(12-14)24-13-23-18/h3-8,12,20H,2,9-11,13H2,1H3 INCHIAUX=TXCLNDCLIMTSCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123956 SCANS=21520 53.45578 2410.0 55.789902 2427.0 68.389137 2106.0 84.960007 2485.0 94.041481 3380.0 98.984161 36848.0 109.052254 26239.0 120.044228 147518.0 121.052002 84051.0 122.036133 14209.0 122.059883 315933.0 134.059906 4546.0 135.067627 9521.0 136.195938 2294.0 147.04364 10976.0 149.023102 78030.0 151.099548 3858.0 162.05481 11014.0 163.098785 43738.0 164.046707 66785.0 164.106812 408750.0 169.102524 2094.0 174.991821 2724.0 177.054367 71209.0 177.113678 4223.0 261.115967 2486.0 266.080078 9875.0 276.561035 2633.0 284.09137 58686.0 308.127533 5473.0 327.145691 470117.0 664.94873 2972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123957 PEPMASS=1133.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=valinomycin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123957 SCANS=21521 79.601463 7033.0 83.048782 10539.0 104.047157 13225.0 113.020737 99352.0 140.06749 32394.0 150.052704 79184.0 154.121979 31107.0 165.203308 7260.0 166.083435 27554.0 180.063065 11159.0 194.078476 177415.0 194.114853 32097.0 204.098969 44617.0 208.093872 12615.0 210.349869 10464.0 212.088531 128585.0 216.454514 5944.0 219.172943 9507.0 221.089767 15111.0 222.073257 651967.0 222.10968 464017.0 238.068161 30348.0 240.08461 7822.0 240.120636 35554.0 249.120529 12807.0 250.104202 242156.0 265.149872 8705.0 266.135223 40049.0 275.137939 50196.0 280.114532 161082.0 293.146698 41099.0 294.130585 2470894.0 303.167847 45333.0 308.148468 11607.0 310.126251 12248.0 311.156311 31143.0 312.141174 367981.0 321.141479 839686.0 333.178925 10747.0 335.156982 9462.0 337.136047 84366.0 347.193604 99227.0 349.172211 377915.0 365.203796 98002.0 377.205811 7413.0 379.182739 77136.0 380.166382 24877.0 393.199158 928546.0 407.175385 8921.0 409.194031 15540.0 411.209167 206693.0 420.210052 27480.0 421.193665 1295321.0 437.178894 62542.0 451.205902 28717.0 465.217682 259971.0 474.258057 66957.0 479.236969 43126.0 483.22995 128479.0 492.264618 10864.0 493.251404 368886.0 510.281708 9875.0 511.261871 39117.0 520.262634 460003.0 536.262939 44451.0 546.312195 15094.0 550.269165 8885.0 564.283691 81124.0 578.295593 9459.0 582.302246 45330.0 592.291687 306014.0 608.278076 50939.0 610.335388 31859.0 620.312744 58240.0 650.33252 8485.0 664.341675 85291.0 682.34314 14679.0 691.354675 74156.0 707.351685 11725.0 719.384827 32072.0 763.411133 36167.0 1090.583984 9151.0 1133.619385 8836185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123958 PEPMASS=1128.66 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=valinomycin CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123958 SCANS=21522 83.049393 231979.0 83.085587 7965.0 98.060249 121907.0 98.096481 92210.0 111.116859 25810.0 112.112198 23039.0 119.500816 7779.0 126.09127 148761.0 126.127724 188605.0 144.101898 3416027.0 154.086014 43579.0 154.122528 553939.0 158.117493 12654.0 168.769501 6349.0 169.772522 6425.0 172.096939 756735.0 172.133072 2385943.0 182.117325 127739.0 200.127899 361996.0 200.149017 13958.0 216.122665 9009.0 243.170319 32264.0 244.152359 7643.0 254.139206 39552.0 272.1492 222987.0 272.182617 9708.0 292.032074 6564.0 325.212006 51218.0 343.222015 232542.0 353.208282 8797.0 360.777496 7804.0 371.217712 149893.0 453.259613 7238.0 514.309814 146085.0 524.332031 15956.0 533.533813 7546.0 542.330811 110027.0 570.33783 80899.0 611.86554 6681.0 642.364319 30671.0 646.008667 7006.0 695.4245 42874.0 713.432373 424660.0 741.426636 164407.0 813.464233 7436.0 884.522522 374099.0 894.539917 38789.0 912.543274 351185.0 940.550964 61393.0 984.568359 40688.0 1012.568359 81887.0 1065.634033 190855.0 1083.642334 2312736.0 1093.631226 10615.0 1111.637817 475654.0 1128.662476 654836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123959 PEPMASS=1145.6 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=valinomycin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123959 SCANS=21523 89.024384 10700.0 90.055763 5134.0 92.402588 5783.0 100.076843 50136.0 104.312042 7889.0 116.071693 301386.0 117.055939 12113.0 126.056938 7184.0 126.092331 10158.0 136.247711 5722.0 144.066483 6205.0 144.10321 53554.0 154.123993 5575.0 160.107834 5942.0 170.082474 6039.0 170.119537 7865.0 171.14978 5807.0 172.134323 89485.0 188.092819 207024.0 216.124176 370633.0 269.554504 6286.0 379.315186 5377.0 387.213928 145774.0 558.30188 50468.0 586.334961 95899.0 757.425232 239669.0 927.219299 6083.0 928.514893 505999.0 956.546021 750455.0 1097.046509 6257.0 1104.026978 6259.0 1109.61145 11714.0 1145.603149 122114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123960 PEPMASS=1155.63 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=valinomycin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123960 SCANS=21524 85.116188 4873.0 88.485367 4676.0 92.406342 6288.0 100.077003 5519.0 100.628029 5862.0 116.07164 116821.0 136.251312 5512.0 144.103165 9794.0 172.134094 28610.0 188.092789 69968.0 216.123993 139271.0 236.38092 5664.0 239.848953 4787.0 242.425949 4977.0 247.494156 5175.0 368.70697 5806.0 387.213623 63527.0 558.299316 11152.0 586.334106 42212.0 757.425293 82671.0 928.514282 164036.0 956.543518 253114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123961 PEPMASS=1109.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=valinomycin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C(O)C(C)OC(=O)C(C(C)C)N=C(O)C(C(C)C)OC(=O)C(C(C)C)N=C1O INCHI=InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1 INCHIAUX=FCFNRCROJUBPLU-DNDCDFAISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123961 SCANS=21525 79.873573 4821.0 79.882874 5080.0 89.023857 6654.0 90.206932 5382.0 92.275139 5560.0 100.076576 39325.0 104.31868 6490.0 116.071671 312501.0 117.055817 20990.0 126.092773 20734.0 144.102951 51492.0 172.134048 76094.0 180.102921 8738.0 188.092865 180099.0 212.774902 5515.0 216.124268 375166.0 220.702484 5719.0 387.214142 226699.0 440.780914 5339.0 468.779907 5359.0 558.30365 74949.0 561.833252 5214.0 586.335449 182004.0 757.424377 263936.0 928.514526 311315.0 956.546082 602059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123962 PEPMASS=206.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lipoamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CCCCC1CCSS1 INCHI=InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) INCHIAUX=FCCDDURTIIUXBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123962 SCANS=21526 55.05497 160408.0 67.055038 302220.0 73.011383 52508.0 78.967628 70639.0 79.054947 176882.0 81.070427 491540.0 85.011276 188154.0 86.830566 42383.0 87.026993 47345.0 89.307854 40254.0 90.740578 43455.0 91.054558 98620.0 91.100853 41018.0 92.353447 52521.0 93.070236 756056.0 95.085968 712914.0 98.096802 78381.0 101.042328 3320075.0 104.252083 49322.0 104.98304 787267.0 105.070427 312394.0 106.07814 78653.0 110.018944 48382.0 111.027077 73422.0 115.057762 47784.0 118.998329 60777.0 123.080948 343093.0 127.057747 1817569.0 136.17041 48422.0 137.041534 354513.0 137.605652 52485.0 138.049683 219678.0 140.107391 70570.0 145.01329 50119.0 155.05275 76883.0 161.045181 2906090.0 171.029633 813720.0 189.040146 3622403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123963 PEPMASS=228.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lipoamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CCCCC1CCSS1 INCHI=InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) INCHIAUX=FCCDDURTIIUXBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123963 SCANS=21527 59.41608 10799.0 61.660439 9791.0 79.436813 10049.0 82.386719 11864.0 178.496338 10339.0 228.048508 1762731.0 228.231201 21145.0 238.019012 11762.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123964 PEPMASS=410.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chlorophenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C23H20ClNO4/c1-14-21(23(27)29-11-10-28-2)19-13-20(26)17-8-3-4-9-18(17)22(19)25(14)16-7-5-6-15(24)12-16/h3-9,12-13,26H,10-11H2,1-2H3 INCHIAUX=UGQAKFHZWJRAJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123964 SCANS=21528 50.10173 2301.0 51.40588 2838.0 75.855667 2652.0 85.230568 2494.0 85.402473 2644.0 91.053963 3583.0 104.280586 2979.0 104.28772 3028.0 118.65596 3085.0 141.07016 3681.0 167.071838 2837.0 169.065369 3076.0 182.060089 3005.0 195.06723 3155.0 210.090546 11048.0 223.063187 10246.0 241.086014 5479.0 242.095978 33053.0 243.103867 32748.0 246.092804 2833.0 253.089096 10437.0 254.09613 13797.0 256.075562 14836.0 263.048309 16237.0 266.036865 29127.0 269.082672 4310.0 270.090881 179804.0 271.09845 187544.0 277.06546 2958.0 278.073578 22677.0 284.070343 27577.0 288.057037 17514.0 289.063934 4608.0 290.038269 4206.0 291.043518 31578.0 298.085876 26274.0 299.093353 68953.0 305.059509 15208.0 306.067322 104862.0 319.038818 391282.0 334.062256 1468055.0 336.058868 4451.0 366.088928 14550.0 378.089844 3117.0 410.112061 4692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123965 PEPMASS=408.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chlorophenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C23H20ClNO4/c1-14-21(23(27)29-11-10-28-2)19-13-20(26)17-8-3-4-9-18(17)22(19)25(14)16-7-5-6-15(24)12-16/h3-9,12-13,26H,10-11H2,1-2H3 INCHIAUX=UGQAKFHZWJRAJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123965 SCANS=21529 52.16922 2129.0 52.700359 2255.0 66.757263 3379.0 73.970047 2760.0 82.618423 2291.0 84.138847 2219.0 89.405327 2576.0 104.479797 2585.0 131.81488 2651.0 135.001175 22081.0 136.237534 3393.0 142.804153 2691.0 172.038971 2710.0 194.061264 64993.0 195.068878 20614.0 212.071701 5399.0 222.056183 5654.0 223.063339 4309.0 238.050171 13850.0 239.060364 2710.0 254.059631 3261.0 255.069199 42452.0 266.082397 4653.0 286.052216 4345.0 290.038513 44229.0 291.046417 29659.0 297.10141 49291.0 305.062256 16330.0 318.032257 14133.0 335.036285 4712.0 362.059662 3274.0 393.078125 94291.0 396.700562 2563.0 408.100983 266294.0 408.589386 2745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123966 PEPMASS=817.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-(3-chlorophenyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxyla te CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C23H20ClNO4/c1-14-21(23(27)29-11-10-28-2)19-13-20(26)17-8-3-4-9-18(17)22(19)25(14)16-7-5-6-15(24)12-16/h3-9,12-13,26H,10-11H2,1-2H3 INCHIAUX=UGQAKFHZWJRAJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123966 SCANS=21530 58.509281 3092.0 80.722992 3285.0 82.404556 3478.0 92.136131 3409.0 92.384041 3540.0 119.356216 3366.0 146.685684 3381.0 152.944656 3158.0 157.241852 3459.0 167.617371 3640.0 194.061279 6567.0 198.973236 3645.0 220.491135 3637.0 238.118011 3148.0 239.059723 3377.0 255.06929 4533.0 290.037811 12902.0 291.044891 5125.0 297.100708 17688.0 318.029846 3895.0 393.075592 20394.0 408.100769 142240.0 783.358765 3562.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123967 PEPMASS=285.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(7-ethyl-3-methyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C10H12N4O4S/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17/h3-4H2,1-2H3,(H,15,16)(H,12,17,18) INCHIAUX=BHLQHVCNJZANDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123967 SCANS=21531 56.050011 7335.0 57.045269 12610.0 58.029221 7661.0 58.995468 4128.0 67.02948 17296.0 68.037216 43527.0 68.049767 24410.0 68.645477 3367.0 69.045067 64905.0 71.990448 7562.0 81.04493 75548.0 82.028954 4818.0 83.060478 36963.0 86.00589 15417.0 87.958488 3549.0 94.040062 30859.0 95.060463 87277.0 96.055847 12539.0 96.068153 19264.0 97.076317 34170.0 99.001106 174698.0 99.019073 3917.0 100.008797 4525.0 104.294762 3528.0 108.055382 3926.0 109.039383 5955.0 109.050629 5257.0 110.034851 6028.0 110.071213 33079.0 113.016747 42736.0 120.05558 5756.0 122.071022 77566.0 123.055183 112715.0 123.065193 8254.0 124.050484 17558.0 124.086723 4279.0 125.004211 4867.0 125.015587 4317.0 126.011848 71981.0 126.995743 7470.0 127.019829 37152.0 127.032082 14720.0 128.027252 7040.0 138.029602 14025.0 138.066071 15587.0 139.037292 5418.0 140.027542 125433.0 141.011261 6127.0 141.065659 24338.0 142.043503 5695.0 145.006485 16560.0 148.050751 5494.0 149.082306 13306.0 150.066437 19834.0 151.074234 13220.0 151.096909 6534.0 152.081482 5803.0 153.023132 6084.0 154.006775 62397.0 154.031525 9876.0 154.043137 276004.0 155.014587 261859.0 155.051605 19779.0 156.022949 3939.0 156.058884 14805.0 159.021896 3634.0 162.06601 5271.0 165.021881 5679.0 165.040024 3870.0 165.077026 12040.0 166.006378 13399.0 166.048126 14123.0 167.038727 19718.0 167.056213 82994.0 168.022354 247034.0 169.083618 5928.0 170.001526 33226.0 170.037704 4747.0 170.075836 4235.0 173.008545 6744.0 173.025177 184039.0 179.056122 106488.0 180.063599 7462.0 181.054398 75813.0 181.070786 7155.0 181.085632 19697.0 182.038071 232565.0 182.061325 20378.0 183.009262 24342.0 183.046265 35674.0 183.068985 10360.0 183.086441 3858.0 184.017349 16563.0 186.03273 48609.0 191.056366 23457.0 192.063507 4984.0 192.249359 3241.0 193.017654 7416.0 193.071793 209619.0 194.079468 46426.0 195.033218 4058.0 195.087814 46205.0 196.017044 7942.0 196.053802 15796.0 197.012573 511836.0 198.020386 1352518.0 199.028229 79538.0 200.04892 5821.0 207.086731 3616.0 208.093994 4012.0 211.028122 1188134.0 212.035538 23813.0 213.043381 4860.0 214.027405 3655.0 221.011734 3927.0 224.048248 6884.0 225.043732 1077190.0 226.051483 518881.0 227.059341 178559.0 227.084991 4350.0 239.022873 135611.0 239.059006 87459.0 241.074875 13210.0 242.059189 17165.0 257.033325 42729.0 267.054077 237821.0 267.086823 7562.0 285.064697 3810467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123968 PEPMASS=283.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(7-ethyl-3-methyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C10H12N4O4S/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17/h3-4H2,1-2H3,(H,15,16)(H,12,17,18) INCHIAUX=BHLQHVCNJZANDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123968 SCANS=21532 57.975262 4717.0 65.085823 2428.0 67.309692 2537.0 84.740723 2846.0 92.395439 2599.0 104.310043 2637.0 108.988693 3422.0 110.678909 2215.0 122.03611 30597.0 123.007553 6010.0 136.051956 22810.0 138.067505 14359.0 140.04657 4398.0 150.018509 18232.0 151.0383 4076.0 152.978592 3104.0 154.007904 5396.0 164.034149 11391.0 165.042023 1197087.0 177.041519 28184.0 179.057739 131531.0 180.029236 53816.0 181.037064 14451.0 189.250259 2730.0 193.053238 3879.0 193.07341 163069.0 196.006241 31080.0 197.013794 37248.0 205.073578 26012.0 209.016479 20694.0 209.068298 333856.0 210.02182 13695.0 211.029846 62957.0 225.045486 132186.0 237.062897 54832.0 239.061111 193426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123969 PEPMASS=567.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(7-ethyl-3-methyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)acetic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1c(SCC(=O)O)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C10H12N4O4S/c1-3-14-6-7(11-10(14)19-4-5(15)16)13(2)9(18)12-8(6)17/h3-4H2,1-2H3,(H,15,16)(H,12,17,18) INCHIAUX=BHLQHVCNJZANDO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123969 SCANS=21533 52.491482 2674.0 55.593121 2550.0 57.97514 2659.0 69.577293 3190.0 92.024521 2896.0 92.394592 3915.0 100.640877 2641.0 118.676773 3275.0 122.035759 5429.0 136.052048 6842.0 138.067734 5593.0 150.018295 3652.0 165.041916 512655.0 168.230438 2884.0 177.042252 11480.0 179.057953 62829.0 180.02916 25694.0 181.036591 4549.0 187.780991 2987.0 193.073151 48737.0 196.0056 5193.0 197.013672 14970.0 205.074234 11462.0 209.014969 12849.0 209.068268 317957.0 210.021561 4566.0 211.030685 28036.0 225.045044 89171.0 237.063141 13163.0 239.06102 161643.0 265.112915 3235.0 276.294891 2800.0 283.050995 26901.0 583.471558 3691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123970 PEPMASS=354.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(4-methoxyphenyl)carbonyl]-3-pyrrol in-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C2=C(O)C(O)=NC2c2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C19H17NO6/c1-25-12-6-3-10(4-7-12)17(22)15-16(20-19(24)18(15)23)11-5-8-13(21)14(9-11)26-2/h3-9,16,21,23H,1-2H3,(H,20,24) INCHIAUX=XPDZSXKFSHYFTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123970 SCANS=21534 58.97192 2705.0 64.399117 2665.0 69.935204 2349.0 73.971039 2834.0 93.034073 4272.0 94.42971 3191.0 109.029427 3513.0 117.034431 4826.0 133.02916 13013.0 134.025604 4434.0 134.037094 45581.0 146.03714 3765.0 149.060745 18048.0 160.016312 13079.0 161.0242 11997.0 175.025681 3003.0 175.040604 9285.0 176.035187 23731.0 180.057785 2508.0 187.005112 2684.0 202.015076 19673.0 204.029739 15993.0 208.054138 3958.0 209.061661 3456.0 210.031052 2981.0 224.048645 3015.0 225.055847 48359.0 235.039383 2498.0 236.047455 14514.0 240.078766 5613.0 252.04187 9963.0 253.050446 163984.0 267.066162 16524.0 268.073914 74712.0 280.039856 3192.0 281.044678 3723.0 283.096863 20260.0 295.059448 2751.0 338.065216 4147.0 339.073517 4690.0 354.0979 348218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123971 PEPMASS=356.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(4-methoxyphenyl)carbonyl]-3-pyrrol in-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C2=C(O)C(O)=NC2c2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C19H17NO6/c1-25-12-6-3-10(4-7-12)17(22)15-16(20-19(24)18(15)23)11-5-8-13(21)14(9-11)26-2/h3-9,16,21,23H,1-2H3,(H,20,24) INCHIAUX=XPDZSXKFSHYFTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123971 SCANS=21535 53.03907 23845.0 58.191349 2334.0 60.553131 2393.0 68.025978 2844.0 73.97123 3445.0 77.209351 3003.0 79.017982 2892.0 79.054382 10841.0 84.959686 2405.0 92.025551 13344.0 92.398857 3393.0 95.049232 11088.0 102.663406 2658.0 110.036568 3126.0 124.002258 3877.0 125.059387 33841.0 135.043884 1607081.0 152.070114 28817.0 159.043106 3693.0 160.038956 4657.0 177.054138 3339.0 203.033005 4054.0 204.065369 15870.0 205.04921 20090.0 220.060074 15233.0 221.043396 3773.0 232.059708 14640.0 243.101746 4817.0 279.678772 2511.0 310.106323 3671.0 311.090607 341480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123972 PEPMASS=378.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(4-methoxyphenyl)carbonyl]-3-pyrrol in-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C2=C(O)C(O)=NC2c2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C19H17NO6/c1-25-12-6-3-10(4-7-12)17(22)15-16(20-19(24)18(15)23)11-5-8-13(21)14(9-11)26-2/h3-9,16,21,23H,1-2H3,(H,20,24) INCHIAUX=XPDZSXKFSHYFTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123972 SCANS=21536 51.351109 2476.0 65.478661 2603.0 71.054367 2746.0 82.409973 2863.0 84.538383 2247.0 90.056473 2357.0 93.81205 2377.0 97.917053 2637.0 104.299538 3009.0 133.363525 2405.0 136.014542 2513.0 146.31221 2705.0 157.999863 2969.0 182.795654 2852.0 183.548004 2576.0 200.954773 2897.0 211.482224 3081.0 254.042252 4081.0 270.036804 305552.0 288.047119 10826.0 311.064514 2703.0 334.691925 2434.0 346.371613 2530.0 378.093964 491091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123973 PEPMASS=327.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bergenin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 INCHIAUX=YWJXCIXBAKGUKZ-HJJNZUOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123973 SCANS=21537 55.01897 2278.0 60.543449 2754.0 66.230171 2348.0 82.025139 2532.0 82.406662 3755.0 102.947937 3185.0 104.294037 2644.0 118.667061 2710.0 121.029251 9280.0 124.01638 12541.0 125.024139 26766.0 133.029495 10619.0 134.036163 3445.0 136.016464 9481.0 137.023911 4326.0 138.031799 9566.0 148.015854 4242.0 149.024338 5641.0 149.9953 3049.0 150.031601 10931.0 151.003754 3319.0 151.04007 5736.0 152.011169 5169.0 153.01918 3607.0 157.140488 2483.0 161.024124 59945.0 162.031967 45382.0 164.012161 25201.0 165.019714 5058.0 166.026825 42961.0 167.034836 3298.0 168.007751 2938.0 173.024399 5974.0 176.011703 2852.0 177.019363 24670.0 178.026459 10649.0 178.998276 39377.0 180.005524 2679.0 189.01947 20055.0 190.02652 33524.0 190.998337 3554.0 192.006302 507094.0 193.014099 326683.0 194.021576 4294.0 194.992874 4155.0 205.014069 88124.0 205.04863 2992.0 206.021927 68500.0 207.029831 208587.0 209.045578 5945.0 221.008865 23862.0 221.046127 5028.0 222.016678 31675.0 233.009232 5268.0 234.016891 118337.0 237.040131 44090.0 237.402863 2397.0 249.040146 112265.0 309.063416 3298.0 312.048309 139973.0 327.071869 221767.0 336.851257 3251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123974 PEPMASS=329.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bergenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 INCHIAUX=YWJXCIXBAKGUKZ-HJJNZUOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123974 SCANS=21538 55.018318 15085.0 57.034119 22231.0 57.03672 2580.0 61.028751 11269.0 65.039001 4070.0 68.997459 3698.0 69.033913 23648.0 71.012993 2985.0 73.028702 5125.0 79.054573 11349.0 85.028618 54200.0 86.169907 2649.0 91.054367 10201.0 92.382591 3563.0 95.012627 3793.0 98.984207 42654.0 103.038857 14657.0 103.053993 13070.0 105.033272 6560.0 107.049133 13110.0 109.028526 5809.0 111.043694 3297.0 115.054176 11941.0 117.032753 4729.0 118.04097 3218.0 119.049088 21828.0 121.028313 4616.0 123.043892 5959.0 125.059547 11767.0 129.033447 3216.0 131.049255 57747.0 133.028214 66571.0 135.044067 13153.0 137.022842 5421.0 137.059998 4902.0 138.031021 19721.0 139.039139 5714.0 145.028397 5358.0 146.035812 4024.0 147.044144 45847.0 148.050934 2838.0 149.023575 12799.0 149.059845 5232.0 150.031189 44011.0 151.039001 47837.0 152.010223 2994.0 153.054993 27811.0 159.043869 83810.0 161.023361 5556.0 161.05957 17684.0 162.030563 28551.0 163.038834 25626.0 164.046844 13358.0 165.018433 11379.0 165.054337 23440.0 165.270065 3122.0 166.026474 26778.0 167.033463 12766.0 171.043732 11507.0 171.065659 2941.0 173.023239 5499.0 173.059021 5493.0 174.030197 4830.0 174.992645 4411.0 175.038712 38916.0 176.046936 36536.0 177.018158 112645.0 177.054306 59503.0 178.025558 32427.0 179.033783 74255.0 179.069519 5942.0 180.005051 27117.0 181.049377 215907.0 182.020477 5791.0 186.031647 4514.0 187.038803 46046.0 189.054413 10543.0 190.025955 20590.0 191.033585 113229.0 191.070221 15759.0 192.04158 11435.0 193.049362 86612.0 194.020798 18361.0 195.028748 87202.0 197.044388 75516.0 199.038803 3990.0 201.053497 4771.0 202.025223 21350.0 203.033752 13892.0 204.041199 48433.0 205.014175 3849.0 205.049179 114833.0 206.020813 25376.0 207.028625 18204.0 207.064972 15916.0 208.036301 4640.0 209.044342 170920.0 211.023758 10801.0 214.028015 5450.0 215.033264 23909.0 216.041458 14888.0 217.048965 21270.0 218.02066 10211.0 219.028992 21191.0 219.064865 42575.0 220.036087 11201.0 221.044296 86570.0 223.02269 32662.0 223.059662 15589.0 225.039688 5592.0 227.03363 4925.0 229.049927 14030.0 230.020676 17593.0 231.029144 10535.0 231.065094 4332.0 232.035629 23775.0 233.044067 88629.0 235.059464 17759.0 237.03949 5635.0 245.04364 22980.0 247.059708 112048.0 249.039261 12102.0 251.025238 5283.0 251.054749 139408.0 255.049835 3393.0 257.043396 18793.0 260.031708 4670.0 263.054565 169639.0 275.054565 141187.0 275.08847 3227.0 281.065918 30855.0 293.065033 81111.0 311.076385 31110.0 329.08551 10329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123975 PEPMASS=351.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bergenin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 INCHIAUX=YWJXCIXBAKGUKZ-HJJNZUOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123975 SCANS=21539 81.067123 2413.0 92.83754 2932.0 130.074844 2290.0 149.738556 2429.0 211.488022 3118.0 246.819427 3181.0 351.067871 300845.0 369.076294 9662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123976 PEPMASS=311.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=bergenin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 INCHIAUX=YWJXCIXBAKGUKZ-HJJNZUOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123976 SCANS=21540 54.859951 2420.0 55.018261 16166.0 57.033939 5376.0 57.793831 2480.0 69.033836 40579.0 79.054413 13209.0 85.028481 20200.0 87.043648 3119.0 87.634087 2361.0 91.054047 4707.0 92.378014 3803.0 100.397057 2578.0 103.05439 4449.0 107.04882 10485.0 109.028084 4403.0 119.048843 24922.0 121.028183 3577.0 123.043694 4069.0 125.059563 9487.0 131.04895 26269.0 133.028458 9352.0 133.064468 2746.0 135.043488 4709.0 137.022797 3713.0 138.031036 21353.0 147.043854 37565.0 149.023102 9970.0 150.031235 17019.0 151.038803 71664.0 153.054382 36919.0 154.776215 2588.0 157.029465 2621.0 159.043976 46413.0 161.059219 5611.0 162.030899 15718.0 163.038895 9237.0 164.046814 4812.0 165.05423 18561.0 166.012299 2542.0 166.025543 23832.0 167.033524 6149.0 169.941406 2673.0 171.043991 3583.0 171.065216 3173.0 173.023056 4031.0 175.038712 50309.0 176.046509 18755.0 177.017792 15093.0 177.054108 25485.0 178.025574 27110.0 179.033615 97086.0 179.069275 3631.0 180.004822 5387.0 181.049271 183682.0 182.02095 5951.0 187.038666 25295.0 189.054108 4375.0 190.026627 5915.0 190.061615 3098.0 191.033279 34318.0 191.069153 10889.0 192.041626 5818.0 193.014267 4125.0 193.049194 82563.0 194.020432 19705.0 195.028305 34251.0 197.04422 173510.0 197.065125 5700.0 201.054611 3119.0 202.025299 4524.0 203.033539 11582.0 204.041489 28593.0 205.04921 51284.0 206.019989 19848.0 206.055649 3292.0 207.028702 14881.0 207.064499 13536.0 208.037231 2875.0 209.022934 3001.0 209.044083 75166.0 211.024094 10821.0 215.033386 14444.0 216.041702 3381.0 217.049316 5653.0 218.020401 3609.0 219.028885 4038.0 219.064774 31060.0 220.035751 3628.0 221.044235 75437.0 223.023361 15798.0 223.059494 13588.0 226.174545 2587.0 229.048203 5223.0 230.020264 3966.0 231.028137 14592.0 231.065826 2742.0 232.035934 15534.0 233.043976 34682.0 235.059479 13263.0 237.038956 13739.0 243.027573 9674.0 245.043335 3857.0 247.059784 56394.0 249.03804 11074.0 250.003311 2729.0 251.054489 16062.0 257.04364 6083.0 260.02948 3930.0 263.054474 91360.0 265.069397 4802.0 267.04892 4564.0 275.053986 69493.0 281.065094 68150.0 293.06488 96978.0 306.888336 2488.0 311.075012 106883.0 330.665192 2717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123977 PEPMASS=363.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=bergenin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O INCHI=InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13-/m1/s1 INCHIAUX=YWJXCIXBAKGUKZ-HJJNZUOJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123977 SCANS=21541 51.47168 2622.0 92.38868 2607.0 94.152496 2281.0 108.167412 2756.0 115.913567 2519.0 123.641907 2214.0 138.572495 2112.0 155.632996 2343.0 164.102386 2311.0 166.026505 2770.0 174.917358 2158.0 190.026443 3307.0 192.006058 118865.0 193.013519 22952.0 205.014709 5000.0 206.022354 5097.0 207.029572 36334.0 222.016342 3298.0 225.705978 2347.0 234.015152 19227.0 277.545532 2440.0 312.048981 3741.0 327.071838 122894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123978 PEPMASS=423.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208215 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8?,9+,10+,11+,15-,17+,18+,19-,20?/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-LAGDTLNISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123978 SCANS=21542 52.730141 2560.0 55.0182 10282.0 56.302139 2596.0 57.034039 24795.0 66.97245 2431.0 69.034203 74032.0 71.013268 4526.0 71.04985 14530.0 72.992798 171482.0 73.029091 18393.0 78.259659 2879.0 81.034378 3205.0 85.029343 45541.0 87.008743 3294.0 97.029449 91137.0 99.045097 3384.0 109.029457 5316.0 113.024544 342013.0 118.659103 2345.0 121.028969 3862.0 121.065773 5113.0 125.024483 345120.0 141.019089 44620.0 143.034821 4434.0 147.046249 3006.0 149.061325 2565.0 151.112305 4891.0 154.114868 2713.0 162.163391 2801.0 165.055847 3239.0 174.031693 10780.0 175.039734 16115.0 175.076447 2827.0 177.128342 3610.0 179.107224 13210.0 181.12294 4173.0 193.122177 3231.0 203.108047 2669.0 204.115219 6543.0 205.122925 3517.0 207.102264 5960.0 209.045654 4800.0 215.144989 11696.0 219.896912 2925.0 225.201096 2498.0 231.103836 4905.0 231.139633 4870.0 232.110489 10110.0 243.139084 14325.0 247.132904 5496.0 259.133911 6481.0 261.150391 6331.0 263.12735 3902.0 277.144348 3030.0 287.129456 6028.0 294.11908 2991.0 305.13913 9220.0 307.119324 5528.0 349.131073 23839.0 367.139893 670774.0 395.134613 41907.0 423.129608 40463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123979 PEPMASS=425.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208215 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8?,9+,10+,11+,15-,17+,18+,19-,20?/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-LAGDTLNISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123979 SCANS=21543 59.04969 4755.0 69.070312 15147.0 79.054573 4760.0 81.070084 2833.0 83.013023 30758.0 83.085876 13830.0 91.054283 10514.0 95.085716 18793.0 97.064667 3505.0 99.325813 2665.0 105.069862 12406.0 107.085617 4966.0 109.06498 11341.0 111.080513 3718.0 113.023399 4432.0 113.096336 5976.0 115.039223 2995.0 115.054482 3804.0 117.069969 5418.0 119.049561 2968.0 119.085991 5083.0 121.065247 3087.0 121.101044 2747.0 127.039124 3919.0 129.069733 6172.0 131.085617 15122.0 133.064896 10485.0 133.101166 5266.0 133.794388 2587.0 135.044266 4791.0 135.080414 3334.0 141.069229 2916.0 142.077911 5781.0 143.085815 14462.0 145.027756 3659.0 145.06459 33857.0 145.100845 25627.0 147.043701 4901.0 147.080597 11653.0 147.116882 3268.0 149.059952 12123.0 151.038986 3097.0 153.069855 4056.0 155.085648 16417.0 157.064499 5447.0 157.101105 33459.0 159.043762 4422.0 159.080582 18796.0 159.116653 3910.0 161.059616 5260.0 163.038651 13278.0 167.086151 6256.0 169.064758 5324.0 169.101349 13059.0 171.045944 4092.0 171.08046 17905.0 171.117264 4682.0 173.059753 13636.0 173.096695 27394.0 175.039322 11029.0 175.075897 6037.0 175.111893 5624.0 177.018387 3963.0 177.054855 24500.0 179.034744 3489.0 180.093292 3791.0 181.101074 11204.0 183.080841 20238.0 185.05983 12239.0 185.09584 38004.0 187.038544 3080.0 187.075089 13153.0 187.111694 13186.0 189.018707 4390.0 189.055267 21191.0 189.091568 6472.0 191.033615 31808.0 192.094116 5205.0 193.050369 3590.0 195.080444 10700.0 195.116791 11172.0 196.089752 3907.0 197.0961 16372.0 197.131882 9435.0 198.104294 3389.0 199.039047 13857.0 199.075653 15854.0 199.111633 6222.0 201.054749 15365.0 201.091293 29169.0 203.070755 11775.0 203.10701 10415.0 205.049454 6778.0 207.029785 13447.0 207.080246 3774.0 207.117752 6821.0 209.09697 3968.0 210.104691 5856.0 211.075073 15144.0 211.110947 3875.0 211.463257 3263.0 213.090836 37351.0 213.127426 10442.0 215.069565 6426.0 215.106766 17931.0 215.142151 3823.0 217.049438 18514.0 217.08548 6319.0 217.12323 3042.0 219.029465 2839.0 219.065582 5460.0 219.101257 5356.0 221.043213 4961.0 223.075577 3225.0 223.111481 14502.0 225.090851 17837.0 225.127518 13372.0 227.034973 10196.0 227.07045 13177.0 227.106796 10472.0 229.049408 11539.0 229.08577 27881.0 231.100967 25000.0 235.113297 3827.0 239.070572 3521.0 239.106598 4906.0 241.08461 29325.0 241.122192 16164.0 243.101257 11046.0 243.137497 11776.0 245.044708 11882.0 245.081055 31277.0 245.107758 4466.0 247.060822 3988.0 247.097076 10530.0 251.107285 13710.0 253.087952 4986.0 253.122208 15297.0 255.101318 3781.0 255.138519 3821.0 257.080811 30746.0 257.11322 5174.0 259.095886 18408.0 259.131104 6353.0 261.112549 4274.0 269.084869 7806.0 269.116943 18519.0 271.096252 10867.0 271.128876 6995.0 273.038605 6154.0 275.09082 28758.0 277.10791 6170.0 279.100983 12605.0 281.117035 3216.0 283.132507 3700.0 287.09198 6119.0 287.128418 12052.0 289.10614 3442.0 297.112274 13800.0 299.127838 13824.0 301.144135 3331.0 305.102325 58126.0 315.08548 4735.0 315.122711 23954.0 319.045197 4368.0 321.098419 24306.0 325.107971 12456.0 327.123169 12268.0 333.132324 12563.0 337.056091 6404.0 343.115448 29240.0 343.223785 3632.0 345.130524 6366.0 351.147247 5154.0 353.098969 5355.0 361.127747 91724.0 371.114166 17282.0 379.138336 93324.0 389.123444 39220.0 407.133667 37401.0 425.143585 252393.0 443.154449 150129.0 466.166473 5865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123980 PEPMASS=847.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208215 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8?,9+,10+,11+,15-,17+,18+,19-,20?/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-LAGDTLNISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123980 SCANS=21544 68.99778 7021.0 69.034248 294493.0 71.013603 32904.0 71.050041 48670.0 72.992821 625931.0 73.029312 108328.0 81.034187 4654.0 83.049767 5280.0 85.023804 6651.0 85.029343 162463.0 87.008453 7419.0 87.044922 10089.0 94.16124 4732.0 97.029404 377358.0 99.044937 29676.0 109.028938 34728.0 113.024391 1812705.0 115.040222 4570.0 118.666931 5341.0 121.029167 35776.0 121.065598 29735.0 121.101913 5992.0 125.024261 1774461.0 137.060959 20210.0 139.004425 6933.0 141.019089 170071.0 143.035034 49849.0 146.036819 9857.0 147.045258 11218.0 149.060593 42344.0 149.097382 10295.0 151.112625 27403.0 157.983902 5898.0 158.074341 5543.0 163.112915 6609.0 165.055649 43327.0 165.127136 5891.0 173.062042 6178.0 174.031815 56807.0 175.040024 73506.0 175.113785 8736.0 177.091843 10482.0 177.128647 25775.0 179.10791 69861.0 181.123444 36417.0 185.059387 5415.0 186.068573 8529.0 191.10733 9186.0 193.123398 23576.0 201.056808 5980.0 203.069992 5399.0 203.108704 24594.0 204.115051 42536.0 205.123276 9421.0 205.159027 4589.0 207.103058 26079.0 209.046265 6758.0 215.143509 67658.0 217.123276 5631.0 217.161499 5208.0 219.099075 5635.0 219.139908 4818.0 219.415405 4490.0 230.058701 9242.0 231.102646 30610.0 231.139526 22133.0 232.110352 84478.0 233.118423 8155.0 233.155502 34557.0 235.134186 10660.0 243.138611 81083.0 245.118546 5135.0 247.134125 32371.0 249.113586 25413.0 249.142365 5172.0 259.134521 29952.0 261.1492 57520.0 263.130066 23522.0 275.12973 25179.0 277.144928 34381.0 281.10379 10453.0 287.127869 70763.0 293.140289 5505.0 305.139679 18576.0 307.120178 27238.0 349.128693 49887.0 367.139893 3128658.0 395.134644 461691.0 405.11969 5739.0 423.129883 1931722.0 583.137634 4856.0 595.861206 4704.0 651.161072 4929.0 681.706482 4975.0 750.569519 5363.0 871.409424 5144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123981 PEPMASS=447.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208215 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O INCHI=InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3/t6-,7+,8?,9+,10+,11+,15-,17+,18+,19-,20?/m1/s1 INCHIAUX=SQOJOAFXDQDRGF-LAGDTLNISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123981 SCANS=21545 52.434029 2454.0 91.617813 2386.0 104.269348 3504.0 118.630768 2674.0 119.958603 2792.0 177.504852 2733.0 208.40361 4879.0 208.423996 10529.0 261.323944 2768.0 444.681122 2732.0 447.12616 2375337.0 465.141724 3373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123982 PEPMASS=490.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=VORGUCVYCYKOLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123982 SCANS=21546 97.21254 2457.0 104.289886 2713.0 116.050728 21807.0 118.65168 3107.0 126.011276 37165.0 128.050522 44912.0 130.066193 48748.0 132.045105 3374.0 136.210907 2941.0 142.066071 4327.0 143.061661 3141.0 144.045425 67995.0 144.081467 3187.0 156.045715 9944.0 158.048462 18039.0 158.061462 73351.0 160.040802 5934.0 169.077637 11890.0 172.040436 6483.0 176.072311 11047.0 183.247421 2817.0 184.040833 28127.0 202.05188 4171.0 212.156555 3881.0 215.924591 2773.0 231.093414 3062.0 245.108368 4286.0 247.12352 33313.0 261.103912 17577.0 277.098145 26724.0 311.058563 33757.0 317.094788 10009.0 323.104828 11651.0 444.11203 376488.0 449.765106 2893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123983 PEPMASS=444.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=VORGUCVYCYKOLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123983 SCANS=21547 51.8386 3062.0 52.54604 2854.0 92.050301 13833.0 92.373154 4844.0 102.034927 13550.0 104.051086 5928.0 115.055527 33279.0 116.050659 229865.0 118.029358 7310.0 126.011703 243665.0 128.05069 433663.0 129.999313 2980.0 130.066284 418607.0 131.03801 7095.0 132.0457 24803.0 134.061188 3844.0 142.029846 19904.0 142.06633 58090.0 142.078323 5330.0 143.061371 33871.0 144.045547 685257.0 144.081665 16992.0 145.07695 7121.0 146.025009 16037.0 146.061478 27774.0 147.04567 7506.0 148.077164 16983.0 155.037949 3593.0 155.061615 5231.0 156.045609 70970.0 156.06929 19467.0 157.053741 14780.0 158.04834 117292.0 158.061203 581292.0 160.040314 36850.0 161.048492 4139.0 167.061707 25659.0 168.022141 18174.0 169.077164 44190.0 172.040421 109511.0 174.056091 29097.0 176.071808 69323.0 182.048569 14150.0 184.040314 198832.0 186.055923 15816.0 202.051102 69494.0 206.097656 3266.0 218.097549 4587.0 220.114059 4764.0 231.092529 55459.0 232.100845 17969.0 243.093063 13698.0 245.108673 37842.0 247.124084 486958.0 248.107086 4945.0 249.103531 16969.0 261.103302 94917.0 263.11908 33229.0 277.098206 178333.0 279.114594 4253.0 291.114136 140642.0 293.095367 23706.0 311.059357 834758.0 317.092896 138105.0 323.103638 379962.0 355.048309 5045.0 383.902618 3423.0 401.106506 3406.0 444.112061 1415993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123984 PEPMASS=446.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=VORGUCVYCYKOLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123984 SCANS=21548 60.531021 2746.0 62.675301 2843.0 65.03904 32677.0 67.614342 2705.0 73.102753 3006.0 73.945168 3332.0 79.969887 3075.0 82.028999 20671.0 91.054298 1983644.0 108.797318 2965.0 118.636887 2820.0 128.049286 20019.0 130.065048 11875.0 136.196579 3095.0 146.060242 5564.0 147.576355 2886.0 158.060089 5515.0 180.080475 84607.0 192.079926 11139.0 199.05043 3420.0 204.079941 27423.0 206.059738 11352.0 206.097839 3232.0 216.081238 5063.0 217.087677 51534.0 218.095947 253869.0 220.110016 3992.0 232.075165 27641.0 233.106979 54430.0 235.085602 4594.0 240.779434 2829.0 241.412537 3156.0 261.101929 32402.0 271.477478 2933.0 279.112061 6976.0 291.111847 157466.0 306.14859 3438.0 319.106964 1161405.0 332.137909 20524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123985 PEPMASS=468.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Cl)c1 INCHI=InChI=1S/C25H20ClN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=VORGUCVYCYKOLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123985 SCANS=21549 54.081371 2619.0 65.758453 2665.0 73.943512 3529.0 78.782784 2667.0 80.54203 2865.0 82.387466 4099.0 85.383728 2474.0 91.054367 38869.0 92.297836 2777.0 92.364853 2621.0 107.056458 2507.0 116.850548 2513.0 118.635918 3155.0 179.585037 3639.0 199.800568 2392.0 212.267395 2380.0 251.582275 2644.0 319.106537 3667.0 412.604492 2880.0 417.112793 4250.0 450.098511 5481.0 468.107544 1171026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123986 PEPMASS=225.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl Jasmonate (Mixiture of isomers) CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC=CCC1C(=O)CCC1CC(=O)OC INCHI=InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11?/m1/s1 INCHIAUX=GEWDNTWNSAZUDX-NFJWQWPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123986 SCANS=21550 55.018082 2639.0 55.054749 4501.0 56.965382 3004.0 57.034111 3285.0 57.070332 9980.0 62.637169 2293.0 66.727089 3541.0 66.935867 2334.0 67.054642 24221.0 69.070343 24065.0 71.049461 3691.0 71.271027 2267.0 75.604332 2357.0 79.054413 17219.0 81.070198 49890.0 83.04924 13494.0 85.064934 13564.0 91.054291 69937.0 92.356056 2927.0 93.069962 58858.0 95.049232 18933.0 95.085518 15241.0 97.064667 3349.0 99.080757 2308.0 101.950104 2984.0 104.261887 3534.0 105.069923 83953.0 107.049011 3018.0 107.085808 21955.0 109.06485 62252.0 109.101471 15952.0 119.085381 30014.0 121.028473 3809.0 121.101196 4126.0 123.080452 8830.0 123.116577 13633.0 131.085556 15930.0 133.064804 2855.0 133.101196 200599.0 133.958771 3013.0 137.059784 4374.0 138.963058 2425.0 147.116821 161723.0 149.096054 4960.0 151.074799 11528.0 151.11174 173437.0 155.974731 3233.0 156.975586 12334.0 165.12764 23836.0 166.064926 33505.0 167.072769 5426.0 169.085739 24968.0 175.112091 30489.0 178.958725 4916.0 178.97728 16758.0 182.083191 9476.0 183.091492 31017.0 193.122437 29566.0 201.973679 11898.0 201.993408 8579.0 207.137711 40528.0 225.091309 3334.0 225.144394 60699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123987 PEPMASS=207.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl Jasmonate (Mixiture of isomers) CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC=CCC1C(=O)CCC1CC(=O)OC INCHI=InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/t10-,11?/m1/s1 INCHIAUX=GEWDNTWNSAZUDX-NFJWQWPMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123987 SCANS=21551 53.03912 3328.0 55.054611 23568.0 56.965221 13306.0 59.04977 3617.0 65.038979 2896.0 65.978317 2836.0 67.054703 38338.0 69.070259 47993.0 71.049492 12190.0 79.054451 97200.0 81.070053 33602.0 85.065453 4658.0 91.054337 554981.0 93.069969 50169.0 95.049217 3925.0 95.085663 3232.0 102.541847 2398.0 103.054382 11179.0 105.06987 752277.0 107.085747 20568.0 109.06498 12139.0 115.054817 3269.0 115.964043 16431.0 117.06987 19331.0 118.077316 5036.0 118.634277 3663.0 119.049713 5362.0 119.085487 275247.0 121.064651 2751.0 123.080902 9208.0 129.069839 6034.0 131.085495 100275.0 133.101196 1341836.0 133.975113 4088.0 139.075043 3161.0 142.077942 3610.0 145.10112 15395.0 146.073196 4583.0 147.116776 1079521.0 151.075714 11922.0 157.101364 13685.0 157.944229 3076.0 163.962494 5829.0 165.127518 12096.0 175.111725 156511.0 189.127472 6060.0 193.850891 2765.0 207.102203 5866.0 207.137772 243184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123988 PEPMASS=542.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO6/c1-5-35-22-13-17(10-19(28)26(22)31)24-23(27(32)34-4)14(2)29-20-11-16(12-21(30)25(20)24)15-6-8-18(33-3)9-7-15/h6-10,13,16,24,29,31H,5,11-12H2,1-4H3 INCHIAUX=WFHOTQAGTMXRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123988 SCANS=21552 82.394402 3543.0 84.403427 3377.0 95.69371 3508.0 104.049347 14372.0 107.048653 5048.0 108.080582 6605.0 109.064827 5922.0 121.064293 17089.0 130.064514 7561.0 131.072784 18462.0 132.044098 74943.0 134.059586 14594.0 136.038986 17014.0 136.075439 14970.0 145.936142 3636.0 146.096268 6335.0 149.046875 483757.0 154.049637 20337.0 158.059509 41311.0 160.039047 576273.0 161.059769 4605.0 164.070297 1046445.0 166.085907 6479.0 174.091415 5087.0 186.054901 65197.0 190.085938 65617.0 192.06514 3449643.0 201.085938 3703.0 205.074173 6047.0 211.075302 16229.0 217.830811 4061.0 218.080795 187652.0 224.107727 4888.0 236.089401 7215.0 252.099655 4520.0 266.116638 18012.0 267.124237 5099.0 268.060913 7089.0 277.084015 7711.0 282.112946 5653.0 285.097504 4826.0 293.101379 4157.0 294.111603 58509.0 308.12619 17537.0 310.10495 4855.0 311.115875 39039.0 326.137848 4301972.0 510.087952 22534.0 542.10321 4547.0 1007.711853 5036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123989 PEPMASS=540.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO6/c1-5-35-22-13-17(10-19(28)26(22)31)24-23(27(32)34-4)14(2)29-20-11-16(12-21(30)25(20)24)15-6-8-18(33-3)9-7-15/h6-10,13,16,24,29,31H,5,11-12H2,1-4H3 INCHIAUX=WFHOTQAGTMXRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123989 SCANS=21553 53.450432 2690.0 57.385769 2694.0 65.126717 2871.0 66.677094 2833.0 72.106377 2707.0 78.918587 1581157.0 84.9608 2757.0 91.632843 3283.0 93.003319 2939.0 103.565407 2991.0 110.010139 2478.0 118.665611 3065.0 119.051109 3198.0 126.238991 2777.0 147.033508 3898.0 149.048248 5504.0 164.071854 6487.0 185.932053 225645.0 186.940048 134024.0 214.971527 80852.0 216.06691 17476.0 250.08728 19581.0 264.102661 32398.0 294.076691 46218.0 308.093475 20764.0 309.098816 11221.0 324.124451 77086.0 452.053894 4594.0 508.07666 6620.0 540.102905 806213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123990 PEPMASS=564.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO6/c1-5-35-22-13-17(10-19(28)26(22)31)24-23(27(32)34-4)14(2)29-20-11-16(12-21(30)25(20)24)15-6-8-18(33-3)9-7-15/h6-10,13,16,24,29,31H,5,11-12H2,1-4H3 INCHIAUX=WFHOTQAGTMXRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123990 SCANS=21554 61.610931 2643.0 69.917236 2613.0 73.945763 3690.0 74.495743 2478.0 78.880142 2996.0 101.909737 3044.0 171.267319 2955.0 192.066589 3736.0 212.115021 3489.0 564.098511 1396550.0 573.474487 3244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123991 PEPMASS=586.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo -1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C27H28BrNO6/c1-5-35-22-13-17(10-19(28)26(22)31)24-23(27(32)34-4)14(2)29-20-11-16(12-21(30)25(20)24)15-6-8-18(33-3)9-7-15/h6-10,13,16,24,29,31H,5,11-12H2,1-4H3 INCHIAUX=WFHOTQAGTMXRSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123991 SCANS=21555 67.44709 2546.0 78.918694 51979.0 79.534767 2725.0 82.405792 2763.0 92.38369 3257.0 98.134018 2856.0 104.297028 2948.0 105.496353 2671.0 112.131691 2866.0 118.663437 3195.0 136.227707 2787.0 207.586578 17875.0 540.103149 50599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123992 PEPMASS=462.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methyl hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H16BrN5O3S/c1-9-12(22-17(27-9)11-6-10(19)4-5-13(11)26-3)7-28-18-23-14-15(24(18)2)20-8-21-16(14)25/h4-6,8H,7H2,1-3H3,(H,20,21,25) INCHIAUX=VRRWXFFDSPNQFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123992 SCANS=21556 66.67083 4606.0 66.73912 5796.0 69.033867 167318.0 78.046623 16655.0 82.065018 6830.0 82.778976 3943.0 87.331734 3334.0 88.644089 4132.0 92.373131 4314.0 96.044373 5923.0 104.049004 4008.0 104.061722 4189.0 105.05687 28569.0 106.040993 5053.0 110.834717 3692.0 118.041428 9464.0 128.061737 8281.0 130.065033 24866.0 131.049149 104256.0 131.072754 6436.0 132.044983 5400.0 132.056854 180371.0 133.052124 599760.0 133.618622 4006.0 144.056534 24740.0 144.081223 4198.0 145.065308 4629.0 146.072601 9251.0 156.056946 7093.0 156.964584 5358.0 158.06012 87620.0 159.06778 292908.0 168.964554 8142.0 171.0672 5008.0 172.07579 31485.0 173.084137 27453.0 174.067215 32064.0 183.033295 29828.0 184.0755 115207.0 184.959534 1912893.0 195.953705 4020.0 196.946442 44544.0 198.937897 7174.0 200.070602 41043.0 201.077789 25132.0 208.959198 113313.0 209.95433 27540.0 209.97081 12726.0 210.975998 7034.0 211.970367 3566280.0 222.975372 85374.0 225.986343 21013.0 229.980164 53962.0 235.970108 8484.0 236.97673 27947.0 237.985809 282845.0 249.986252 49355.0 250.967987 7539.0 252.997284 35796.0 262.9953 5869.0 264.972351 52123.0 278.792206 5309.0 279.996368 7391576.0 321.023163 117474.0 340.053619 16643.0 422.435181 4632.0 462.022186 952871.0 468.000275 4494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123993 PEPMASS=484.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methyl hydropurin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H16BrN5O3S/c1-9-12(22-17(27-9)11-6-10(19)4-5-13(11)26-3)7-28-18-23-14-15(24(18)2)20-8-21-16(14)25/h4-6,8H,7H2,1-3H3,(H,20,21,25) INCHIAUX=VRRWXFFDSPNQFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123993 SCANS=21557 53.039261 3087.0 58.329861 3175.0 66.738808 3608.0 67.077667 2893.0 69.03389 79682.0 78.046707 7576.0 79.717102 3037.0 82.396408 3712.0 92.370956 3854.0 104.062248 4682.0 105.057098 22199.0 106.041313 12678.0 107.687943 3856.0 130.065018 5288.0 131.048996 40731.0 132.057083 76324.0 133.052155 292777.0 136.198715 5001.0 144.056976 7183.0 146.072708 3583.0 156.057678 3716.0 156.964859 4423.0 158.060257 39414.0 159.067612 125587.0 170.005508 3264.0 170.25972 3956.0 172.074661 7637.0 173.083344 13521.0 174.067215 4235.0 184.075668 45316.0 184.959534 951774.0 196.945328 27107.0 197.954453 3298.0 200.070847 14532.0 204.007629 116692.0 205.015213 222448.0 208.959503 53891.0 209.953903 15901.0 211.970337 1365574.0 222.97496 29734.0 225.987076 5315.0 229.980865 22623.0 231.876892 3697.0 235.97023 7596.0 236.976883 4966.0 237.986023 94711.0 242.54335 3728.0 249.986649 21370.0 252.996384 17764.0 264.974487 4405.0 279.996307 882003.0 287.962341 73746.0 321.023071 12305.0 468.979431 68538.0 484.004395 4319786.0 486.77063 4557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123994 PEPMASS=460.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(5-bromo-2-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-9-methyl hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1-c1nc(CSc2nc3c(O)ncnc3n2C)c(C)o1 INCHI=InChI=1S/C18H16BrN5O3S/c1-9-12(22-17(27-9)11-6-10(19)4-5-13(11)26-3)7-28-18-23-14-15(24(18)2)20-8-21-16(14)25/h4-6,8H,7H2,1-3H3,(H,20,21,25) INCHIAUX=VRRWXFFDSPNQFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123994 SCANS=21558 57.97517 66241.0 65.99807 5924.0 66.009331 3023.0 73.958229 3033.0 78.918793 6291.0 79.030083 5685.0 92.3731 3476.0 102.840302 3046.0 104.292427 3155.0 122.036133 4976.0 134.023636 6064.0 135.031143 4442.0 136.216003 4068.0 138.013138 30661.0 144.507095 2678.0 147.031189 63684.0 149.046829 64439.0 151.992783 6834.0 153.001144 3550.0 179.003387 491359.0 180.01123 2147480.0 181.019012 222268.0 181.037674 4949.0 188.622711 2920.0 195.034576 124988.0 195.940231 5576.0 257.167938 2803.0 262.076935 3460.0 263.967346 6568.0 460.008209 67098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123995 PEPMASS=493.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(1E)-2-(2-hydroxy-2,2-diphenylacetylamino)-2-azavinyl]phenyl 2H-benzo[3,4-d ]1,3-dioxolane-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1cccc(C=NN=C(O)C(O)(c2ccccc2)c2ccccc2)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C29H22N2O6/c32-27(21-14-15-25-26(17-21)36-19-35-25)37-24-13-7-8-20(16-24)18-30-31-28(33)29(34,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,34H,19H2,(H,31,33)/b30-18+ INCHIAUX=GRZMUUNUNHRNAD-UXHLAJHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123995 SCANS=21559 65.998108 2838.0 74.355324 2533.0 89.067207 2607.0 90.034981 2624.0 91.018707 15892.0 92.397186 3101.0 93.034592 29689.0 99.961052 2972.0 105.021713 5802.0 108.021721 3502.0 109.029533 14841.0 116.013977 5406.0 118.020287 3721.0 118.029671 100788.0 120.045174 5381.0 121.029602 23909.0 133.016937 5666.0 133.040466 2872.0 143.024826 16636.0 146.025085 3585.0 161.03537 53406.0 164.034988 4756.0 165.01886 72127.0 166.583054 2944.0 181.066147 4252.0 183.081177 15059.0 197.060135 4588.0 209.061783 3279.0 211.041061 4004.0 224.046631 9511.0 225.055328 37478.0 228.119476 2739.0 237.066193 6188.0 239.034698 10985.0 239.081802 3734.0 253.05011 5762.0 265.061615 27504.0 266.046082 23271.0 283.072479 321362.0 492.979797 3355.0 493.140564 130211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123996 PEPMASS=517.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(1E)-2-(2-hydroxy-2,2-diphenylacetylamino)-2-azavinyl]phenyl 2H-benzo[3,4-d ]1,3-dioxolane-5-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1cccc(C=NN=C(O)C(O)(c2ccccc2)c2ccccc2)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C29H22N2O6/c32-27(21-14-15-25-26(17-21)36-19-35-25)37-24-13-7-8-20(16-24)18-30-31-28(33)29(34,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,34H,19H2,(H,31,33)/b30-18+ INCHIAUX=GRZMUUNUNHRNAD-UXHLAJHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123996 SCANS=21560 52.355122 2388.0 82.394249 3657.0 89.038818 198337.0 92.614273 2800.0 104.281578 4139.0 111.02063 60188.0 118.650032 3602.0 130.045105 3029.0 130.509506 2701.0 220.165298 2661.0 231.065186 12116.0 232.074066 30006.0 277.047058 102719.0 302.476807 2863.0 305.052765 94464.0 307.063507 2673.0 359.101318 2735.0 499.126373 402068.0 517.136963 483882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123997 PEPMASS=495.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(1E)-2-(2-hydroxy-2,2-diphenylacetylamino)-2-azavinyl]phenyl 2H-benzo[3,4-d ]1,3-dioxolane-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1cccc(C=NN=C(O)C(O)(c2ccccc2)c2ccccc2)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C29H22N2O6/c32-27(21-14-15-25-26(17-21)36-19-35-25)37-24-13-7-8-20(16-24)18-30-31-28(33)29(34,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,34H,19H2,(H,31,33)/b30-18+ INCHIAUX=GRZMUUNUNHRNAD-UXHLAJHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123997 SCANS=21561 53.002682 12859.0 54.610481 2802.0 55.018299 13740.0 65.039032 42054.0 68.997597 37316.0 71.013298 3744.0 73.95314 3244.0 80.716476 2785.0 90.225456 2721.0 95.013062 26651.0 104.04953 193150.0 125.023552 5604.0 132.044281 27356.0 149.023422 1182307.0 152.062134 40811.0 153.069824 30040.0 159.068222 2822.0 160.063828 2930.0 165.069946 165992.0 166.077545 39359.0 167.069885 6507.0 167.085526 136844.0 171.597656 2863.0 180.080734 201366.0 181.064728 13525.0 182.096451 148687.0 183.080536 3182.0 190.064468 6181.0 206.05954 11863.0 207.067795 6932.0 208.075638 173380.0 208.160965 13952.0 209.083496 78385.0 210.091202 5442.0 270.074005 4048.0 278.526764 3159.0 449.149414 388572.0 477.144043 293165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123998 PEPMASS=987.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(1E)-2-(2-hydroxy-2,2-diphenylacetylamino)-2-azavinyl]phenyl 2H-benzo[3,4-d ]1,3-dioxolane-5-carboxylate CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1cccc(C=NN=C(O)C(O)(c2ccccc2)c2ccccc2)c1)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C29H22N2O6/c32-27(21-14-15-25-26(17-21)36-19-35-25)37-24-13-7-8-20(16-24)18-30-31-28(33)29(34,22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-18,34H,19H2,(H,31,33)/b30-18+ INCHIAUX=GRZMUUNUNHRNAD-UXHLAJHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123998 SCANS=21562 91.019127 37692.0 92.386002 5817.0 93.034416 57792.0 104.294571 5423.0 105.02198 20529.0 106.252243 4635.0 108.02169 9548.0 109.029747 37585.0 116.014503 20832.0 118.029991 257386.0 120.045624 21369.0 121.029518 44879.0 133.01709 18561.0 133.029022 7542.0 143.024567 29608.0 147.515198 4527.0 161.035736 128687.0 164.035538 32595.0 165.019501 144806.0 165.548477 4747.0 181.06543 8948.0 182.286713 4283.0 183.081253 10271.0 197.060791 8617.0 209.061569 9042.0 211.040863 8017.0 224.048248 19575.0 225.055984 80684.0 237.066376 29962.0 238.051682 8062.0 239.034332 29968.0 251.519073 4133.0 253.051041 27164.0 265.062469 64638.0 266.045898 43811.0 283.072754 373257.0 493.14093 975283.0 570.107727 4694.0 585.055786 5925.0 616.74707 4514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010123999 PEPMASS=408.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=JYCNUTVEFWCQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010123999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010123999 SCANS=21563 55.442009 2609.0 56.752972 2501.0 60.536121 3757.0 61.261391 2583.0 64.685547 2795.0 66.034431 4313.0 68.050194 3271.0 82.397827 3420.0 84.045143 3172.0 86.061096 80670.0 110.033203 4696.0 110.041283 89185.0 115.055527 4792.0 116.05088 11644.0 118.65377 3303.0 128.050766 330917.0 130.06636 97794.0 132.045288 3150.0 142.065826 12728.0 144.045761 148567.0 146.024734 3650.0 146.061432 58948.0 156.045776 136928.0 156.082214 11638.0 157.053558 142767.0 158.024994 16214.0 158.061386 140838.0 167.061722 5756.0 172.040817 114853.0 174.056122 58093.0 176.036072 21322.0 181.078156 4035.0 183.032623 15934.0 184.040741 604000.0 185.048569 21163.0 188.035782 15274.0 198.944336 2695.0 200.035873 4524.0 202.051422 50699.0 212.035812 3221.0 228.103226 6168.0 229.098633 73404.0 241.097931 3960.0 242.08194 3555.0 243.114761 20974.0 245.093338 13230.0 254.995758 3152.0 257.093811 367683.0 271.109497 263326.0 273.088654 95176.0 297.088562 207903.0 297.126892 4746.0 408.137329 951110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124000 PEPMASS=410.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=JYCNUTVEFWCQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124000 SCANS=21564 68.943832 2390.0 70.029167 102482.0 76.523857 2965.0 98.060349 4242.0 100.075798 113964.0 105.05735 2798.0 114.055038 263256.0 115.952141 2408.0 128.049576 12380.0 129.069748 11457.0 129.085342 2645.0 130.06517 34629.0 133.052094 30337.0 136.207855 2489.0 144.080627 3114.0 156.044373 34859.0 156.080872 22976.0 157.052322 4134.0 158.06015 51811.0 161.047272 3809.0 169.076813 3290.0 171.091797 3906.0 180.097443 2682.0 182.083801 3883.0 183.091583 4584.0 186.055038 65683.0 199.086472 13083.0 203.917023 3282.0 215.117142 6451.0 218.352875 3319.0 227.118378 17251.0 243.11232 6273.0 259.107788 311725.0 271.107452 287896.0 299.102417 701375.0 312.133026 11897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124001 PEPMASS=454.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=JYCNUTVEFWCQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124001 SCANS=21565 54.551682 2817.0 60.539909 2679.0 68.239983 2703.0 74.17907 2484.0 77.148064 2860.0 82.401047 4374.0 86.06102 10756.0 104.285881 3846.0 110.041298 3041.0 112.985947 2340.0 128.050323 21372.0 130.066498 4215.0 144.04628 4061.0 156.046356 4089.0 157.053284 3211.0 158.06163 4345.0 172.041367 3807.0 174.056778 3290.0 184.04071 37103.0 208.942673 4888.0 227.649994 2389.0 247.031754 2390.0 257.093719 22263.0 271.108643 5780.0 297.087616 10644.0 408.137177 103934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124002 PEPMASS=432.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=JYCNUTVEFWCQRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124002 SCANS=21566 67.601646 2470.0 81.356033 2609.0 92.374702 3801.0 104.282928 2893.0 114.055122 10278.0 136.210205 3006.0 196.340851 2647.0 210.62323 3979.0 259.108032 4449.0 271.108948 4675.0 322.177887 3091.0 335.096954 11941.0 392.139984 3847.0 432.13269 896515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124003 PEPMASS=263.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cinoxacin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) INCHIAUX=VDUWPHTZYNWKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124003 SCANS=21567 55.50758 2693.0 64.387619 2975.0 67.018044 4119.0 76.76339 2936.0 78.034279 16045.0 80.049767 33434.0 84.959953 2757.0 90.034027 2961.0 92.049469 6102.0 94.028908 12274.0 97.586891 2801.0 102.125992 2849.0 103.054047 7169.0 104.049591 15303.0 105.044724 37440.0 106.028717 21660.0 107.060364 12914.0 131.023605 26394.0 131.049881 4509.0 131.060547 16245.0 132.044312 53470.0 132.068222 17062.0 133.028473 56839.0 133.039688 16567.0 133.076019 42488.0 134.023575 88496.0 134.035141 3289.0 159.055115 22727.0 161.0345 466723.0 161.069382 10701.0 162.055069 24108.0 173.034531 14190.0 174.041824 5126.0 175.05014 12175.0 189.029343 1795331.0 189.065506 49170.0 190.035706 12784.0 190.052261 10399.0 191.045425 12837.0 207.039932 843136.0 217.060623 1735153.0 219.076065 12988.0 235.034973 34646.0 235.07106 532846.0 245.056671 7109.0 263.065979 3532316.0 264.170441 3531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124004 PEPMASS=285.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cinoxacin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 INCHI=InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17) INCHIAUX=VDUWPHTZYNWKRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124004 SCANS=21568 55.935982 1989.0 66.731628 2643.0 74.106529 2187.0 86.055672 2311.0 146.238174 2425.0 205.728729 2907.0 207.065216 18252.0 229.049591 4797.0 239.034119 3862.0 241.05806 192479.0 244.04892 12834.0 253.052475 3938.0 257.047333 3432.0 265.045227 9479.0 266.009644 4621.0 267.026581 9833.0 274.051666 20186.0 285.047699 746326.0 285.127655 15696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124005 PEPMASS=429.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxaz aperhydroin-6-yl))propanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-12-13(2)22-21(25-19(27)11-31-22)14(3)20(12)24-18(26)8-7-15-9-16(28-4)23(30-6)17(10-15)29-5/h9-10H,7-8,11H2,1-6H3,(H,24,26)(H,25,27) INCHIAUX=VSIXMOORJJANLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124005 SCANS=21569 53.039051 6076.0 55.01841 4157.0 66.046623 3942.0 67.05455 3289.0 76.560661 3230.0 78.046539 7797.0 79.054451 42147.0 81.306778 3566.0 89.038887 5627.0 91.05423 61885.0 92.061974 7006.0 92.384903 4307.0 93.069847 8361.0 95.048843 20731.0 103.054077 20615.0 104.777733 3272.0 105.032997 4539.0 105.069778 63986.0 106.041023 15881.0 107.048813 36577.0 108.056793 18468.0 108.080856 3495.0 109.06472 27941.0 110.072243 4085.0 117.069138 3696.0 118.040977 18887.0 119.049339 12585.0 120.056847 33352.0 121.064697 33679.0 122.072952 4606.0 122.096359 14005.0 123.043694 54374.0 123.067734 3393.0 123.080643 7683.0 133.064346 24197.0 134.072403 16876.0 134.095947 21340.0 135.04393 26391.0 135.080139 27182.0 135.091873 12377.0 136.051605 49793.0 136.09935 7369.0 137.059464 137562.0 137.083679 5687.0 138.067322 106516.0 147.043701 5686.0 147.06778 16777.0 148.05162 621698.0 149.059296 29209.0 150.067322 103154.0 150.079056 3895.0 150.090088 5724.0 151.038696 57007.0 151.07515 22223.0 152.047287 3753.0 160.051392 5422.0 160.074219 4861.0 161.059341 25919.0 162.066772 19340.0 162.080765 6923.0 162.091278 91858.0 163.087814 24945.0 164.0811 5267.0 164.093887 22194.0 165.055176 58398.0 165.090164 230292.0 166.062073 188666.0 167.069748 16610.0 177.053757 15554.0 177.102585 24213.0 179.070404 45914.0 179.118256 6244.0 180.077499 46731.0 180.454636 5567.0 181.085648 5455532.0 181.719467 6491.0 189.05426 18342.0 189.100601 5954.0 190.061951 138247.0 190.085648 82258.0 191.070251 19736.0 192.089111 231884.0 193.048981 76525.0 193.084854 15250.0 195.101547 58240.0 205.096725 223292.0 206.104431 30511.0 207.112411 373799.0 208.072922 77906.0 208.095001 6425.0 212.187683 4375.0 212.219681 3700.0 218.068497 7350.0 223.096085 2090684.0 232.095764 4945.0 233.091904 42337.0 288.464539 3925.0 338.137207 4031.0 397.174011 26936.0 411.18988 6037.0 412.174194 4342.0 429.200775 247331.0 454.173676 3645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124006 PEPMASS=427.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxaz aperhydroin-6-yl))propanamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-12-13(2)22-21(25-19(27)11-31-22)14(3)20(12)24-18(26)8-7-15-9-16(28-4)23(30-6)17(10-15)29-5/h9-10H,7-8,11H2,1-6H3,(H,24,26)(H,25,27) INCHIAUX=VSIXMOORJJANLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124006 SCANS=21570 53.58543 2705.0 54.337429 2603.0 81.045609 4754.0 82.412514 3834.0 92.396797 3458.0 93.034691 5139.0 105.486099 3415.0 107.050468 11772.0 108.0457 3540.0 118.066544 6503.0 121.029579 5576.0 123.045441 11059.0 125.53846 2811.0 133.029449 6053.0 135.04509 38033.0 136.076752 121943.0 142.456482 3130.0 147.056274 11031.0 149.024414 97004.0 150.018677 7119.0 150.032333 196241.0 151.040085 100353.0 151.052979 3052.0 159.092804 5972.0 162.03215 4031.0 162.079727 15866.0 162.092682 95229.0 163.087906 938533.0 164.047989 244864.0 165.055786 95555.0 174.079819 5085.0 175.088089 18615.0 176.058853 10662.0 176.095871 15555.0 177.103622 43636.0 179.071411 127525.0 185.071915 17068.0 185.08609 14308.0 185.481461 3301.0 186.079941 82835.0 187.08812 3190.0 188.07338 21145.0 189.065506 146834.0 190.026627 3643.0 190.073608 41836.0 191.035217 18613.0 191.083115 12740.0 199.087799 5256.0 201.066895 14015.0 203.082031 28144.0 204.090576 41182.0 205.051971 3705.0 205.098297 59832.0 215.059296 16485.0 217.075058 4426.0 218.069992 16084.0 224.110992 2830.0 230.069885 11392.0 231.077362 38392.0 232.086182 22267.0 236.08139 11854.0 266.57077 3225.0 322.096008 6344.0 337.119995 6687.0 366.170532 12677.0 367.167114 40506.0 384.179596 6877.0 385.176331 38336.0 397.139465 5430.0 409.176819 15256.0 412.164825 41440.0 427.187744 1965374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124007 PEPMASS=473.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxaz aperhydroin-6-yl))propanamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-12-13(2)22-21(25-19(27)11-31-22)14(3)20(12)24-18(26)8-7-15-9-16(28-4)23(30-6)17(10-15)29-5/h9-10H,7-8,11H2,1-6H3,(H,24,26)(H,25,27) INCHIAUX=VSIXMOORJJANLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124007 SCANS=21571 55.53096 2690.0 70.512878 2513.0 72.536827 2542.0 73.907806 2232.0 75.469994 2489.0 77.032021 2615.0 83.019859 2361.0 92.397751 2788.0 101.938217 2776.0 104.307823 2808.0 135.044693 3872.0 136.076904 22118.0 149.024704 12305.0 150.032333 36759.0 151.040436 24662.0 154.604507 2827.0 162.079819 3142.0 162.093048 26999.0 163.08786 216012.0 164.048172 49273.0 165.055862 20756.0 173.313477 3108.0 177.103333 5991.0 179.071838 30474.0 186.079712 13528.0 188.071823 3417.0 189.065689 32783.0 189.083694 3666.0 190.072693 8345.0 191.035294 4263.0 200.880676 4962.0 203.082489 3397.0 204.090591 11719.0 205.09819 10808.0 208.954117 2619.0 210.735489 3248.0 210.755753 2854.0 215.057739 2627.0 231.077179 14301.0 367.165405 12971.0 385.173828 4261.0 427.187408 542244.0 464.565826 3053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124008 PEPMASS=451.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4,5-trimethoxyphenyl)-N-(5,7,8-trimethyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxaz aperhydroin-6-yl))propanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(O)=Nc2c(C)c(C)c3c(c2C)N=C(O)CO3)cc(OC)c1OC INCHI=InChI=1S/C23H28N2O6/c1-12-13(2)22-21(25-19(27)11-31-22)14(3)20(12)24-18(26)8-7-15-9-16(28-4)23(30-6)17(10-15)29-5/h9-10H,7-8,11H2,1-6H3,(H,24,26)(H,25,27) INCHIAUX=VSIXMOORJJANLF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124008 SCANS=21572 60.8536 2712.0 68.813393 3120.0 82.413811 3083.0 92.394173 3357.0 98.025253 3158.0 105.1577 2365.0 109.843987 2563.0 115.138397 2433.0 130.992767 2700.0 202.233093 2670.0 338.140045 3679.0 408.175446 6441.0 409.170746 23051.0 436.155151 9640.0 451.183014 1708738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124009 PEPMASS=629.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124009 SCANS=21573 57.033718 16441.0 58.00552 52445.0 59.013329 274088.0 60.547989 3665.0 69.030434 4127.0 69.034157 94352.0 71.013496 206251.0 71.049873 4043.0 71.472794 3768.0 72.992783 77789.0 73.029282 33347.0 76.13343 3825.0 79.05481 6113.0 81.033989 7930.0 83.013687 68515.0 83.049652 21854.0 84.322472 3739.0 85.029297 149413.0 87.008209 5482.0 89.024193 80505.0 92.388428 3969.0 95.050278 27203.0 97.029297 48528.0 99.044388 4918.0 101.02433 57233.0 103.039978 53784.0 107.049957 19964.0 108.021599 5097.0 109.029259 14995.0 109.066147 25880.0 111.044594 19976.0 112.517342 3426.0 113.632408 3807.0 118.668694 3508.0 119.03434 15374.0 119.086121 4047.0 121.065987 34350.0 123.045227 41686.0 123.081131 23687.0 125.06057 5984.0 127.040657 4255.0 133.065689 28040.0 133.10231 53833.0 135.08165 104113.0 136.22731 4553.0 137.060532 23808.0 140.567322 3675.0 145.050247 15064.0 147.081161 14375.0 149.060532 49696.0 149.096909 21877.0 150.068634 8537.0 151.076248 15816.0 153.09166 17073.0 157.101715 6790.0 159.081161 6614.0 160.089142 43962.0 161.097092 52338.0 162.068863 4655.0 163.047226 4322.0 163.061386 69671.0 163.075592 7714.0 173.096771 22182.0 175.075562 13997.0 177.055832 51408.0 177.091965 15890.0 178.064072 27830.0 179.071503 158119.0 185.098282 3704.0 187.112137 4982.0 191.108566 8800.0 199.112701 7609.0 209.096664 8590.0 213.127914 7196.0 217.123306 5239.0 221.078918 4565.0 223.149048 5075.0 225.128601 29765.0 229.122772 6272.0 239.143509 8856.0 247.14975 48004.0 251.14415 18977.0 257.154694 21110.0 265.159332 17943.0 267.1763 4017.0 269.122955 5702.0 269.153198 28634.0 273.164734 19559.0 276.154266 5622.0 277.158661 6447.0 283.170258 18122.0 289.157471 3906.0 291.175568 67448.0 295.170502 8020.0 303.176331 5350.0 309.151825 4270.0 309.186035 101450.0 313.144745 16235.0 319.157532 4924.0 321.185791 16882.0 327.196533 44557.0 328.177551 3528.0 331.156128 15120.0 335.165161 32310.0 345.169434 13940.0 353.17569 133683.0 357.170563 4879.0 365.176941 4407.0 371.186401 282679.0 383.186676 19586.0 389.196869 13545.0 393.229034 6390.0 401.196228 49087.0 419.207581 701965.0 437.218109 237202.0 459.224213 8748.0 565.263184 6016.0 583.276489 2776468.0 584.278931 7795.0 629.279541 14808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124010 PEPMASS=629.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124010 SCANS=21574 57.03405 15488.0 58.005482 52149.0 59.01334 244898.0 62.501282 3800.0 67.018646 4107.0 69.034218 83670.0 71.013496 191053.0 72.99276 80557.0 73.028809 29032.0 73.706284 3486.0 75.665314 3474.0 81.034286 13564.0 82.394493 3248.0 83.013634 77379.0 83.049896 23988.0 85.029297 128794.0 85.585716 3692.0 87.00824 5522.0 89.024223 75379.0 93.033989 3997.0 95.050232 28240.0 97.029503 44961.0 101.024246 50033.0 103.040031 57584.0 107.050163 15041.0 108.021507 6144.0 109.029266 8554.0 109.066017 30979.0 111.04528 7884.0 119.035004 16362.0 120.057404 4062.0 120.997368 3593.0 121.065804 25855.0 123.044868 27651.0 123.081467 19508.0 133.065338 25174.0 133.10231 37638.0 135.081543 99174.0 137.060959 15130.0 145.050827 7465.0 145.065948 4257.0 147.082138 6919.0 149.06044 40973.0 149.096924 7788.0 150.069138 5786.0 151.076904 8472.0 153.092392 5368.0 154.701157 4139.0 157.959671 5277.0 159.081604 7681.0 160.089325 43029.0 161.096939 51228.0 163.061279 66090.0 163.076111 5519.0 165.092941 5997.0 173.097519 16433.0 175.076767 16386.0 177.055634 44303.0 177.092758 14623.0 178.063553 24142.0 179.071564 165334.0 187.114197 4213.0 191.10878 5949.0 193.051743 3472.0 195.47348 3411.0 199.113907 4793.0 203.146637 4178.0 209.097626 6075.0 213.129013 6989.0 223.149887 4526.0 225.128418 28145.0 239.145309 5926.0 247.149292 42988.0 251.143707 18224.0 257.155273 18207.0 265.160645 18178.0 269.154846 19725.0 271.147705 4927.0 273.164978 16623.0 276.151062 4607.0 283.170685 17115.0 291.17514 57843.0 295.170746 8129.0 309.185883 83668.0 313.143524 13357.0 319.157959 5684.0 321.187531 6575.0 327.196503 43846.0 331.155518 13958.0 335.164795 33966.0 339.158997 4655.0 345.170807 16362.0 353.175659 114569.0 371.186707 279605.0 375.176544 4134.0 383.187469 16534.0 389.198151 5957.0 393.225525 3639.0 401.19754 40049.0 419.207642 568141.0 437.218475 201495.0 455.749512 4197.0 459.226715 14389.0 471.077209 3999.0 565.262939 5329.0 583.276489 2462164.0 584.278503 6937.0 629.278931 17170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124011 PEPMASS=607.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124011 SCANS=21575 60.769039 2933.0 63.902729 3678.0 92.364777 3742.0 95.876457 3341.0 104.27005 3298.0 118.634491 4294.0 121.679367 3288.0 193.304245 3402.0 215.199387 3378.0 338.386108 3946.0 461.215942 4832.0 607.272034 4361877.0 630.819702 3364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124012 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124012 SCANS=21576 53.039059 3483.0 55.018341 4194.0 55.05463 6914.0 57.033958 21809.0 66.732033 3235.0 67.054703 13807.0 69.033974 7022.0 69.070183 3493.0 71.0495 101250.0 73.028839 6749.0 73.939232 4164.0 75.044243 7789.0 79.054367 27802.0 81.070213 12844.0 83.049271 48764.0 85.028641 142819.0 85.034462 5678.0 91.054283 52938.0 93.070129 31096.0 95.049042 7120.0 95.085457 6490.0 97.064819 12497.0 103.054413 3494.0 104.271332 3992.0 105.07003 44900.0 105.077881 4984.0 107.049133 6209.0 107.085449 18564.0 109.064758 6899.0 111.044006 30894.0 111.674026 3068.0 115.054138 20321.0 116.06218 3628.0 117.069817 60591.0 119.085609 39141.0 121.064629 14725.0 121.100883 3550.0 125.059753 18246.0 128.062057 28271.0 129.054443 55161.0 129.069672 126881.0 131.085449 83470.0 133.064972 5912.0 133.101257 25190.0 135.080231 14604.0 141.069824 95804.0 142.078278 14712.0 143.085602 112203.0 145.065613 6159.0 145.101425 58369.0 147.06694 7110.0 147.08017 22483.0 147.09137 3414.0 147.116013 4301.0 149.095551 3642.0 153.055466 3300.0 153.070114 5808.0 154.07782 11939.0 155.085663 52978.0 157.101181 226077.0 157.948486 5070.0 159.080521 34594.0 159.117035 36811.0 161.095596 21614.0 163.074936 16017.0 165.069519 12568.0 167.085098 21100.0 169.1008 49867.0 171.080475 14068.0 171.11676 14427.0 173.096481 4630.0 175.110626 4493.0 177.090637 6391.0 178.077881 4000.0 179.069824 5286.0 179.08577 14771.0 180.093719 3841.0 181.086044 8048.0 181.100983 31754.0 183.117172 24563.0 185.096634 5122.0 185.132111 14303.0 187.111252 20155.0 189.090393 6241.0 191.085907 4948.0 192.093857 6581.0 193.101242 19853.0 194.109268 5338.0 195.117615 23150.0 196.124817 4545.0 197.093445 3688.0 197.132019 13834.0 199.11174 6276.0 203.106979 4161.0 205.101151 12904.0 206.108536 3825.0 207.116776 14819.0 209.09668 5483.0 209.132217 14129.0 209.24324 12006.0 211.111053 7344.0 217.10054 12583.0 217.122681 3812.0 218.110184 4693.0 219.116119 17544.0 221.080276 5690.0 221.132324 18934.0 222.103378 3621.0 223.146667 4106.0 230.108719 4550.0 231.117416 12112.0 232.124344 5383.0 233.131012 14548.0 235.146545 4910.0 237.12738 6321.0 245.133682 5337.0 247.147247 5591.0 259.148682 21819.0 263.140045 3673.0 273.163116 18968.0 275.17981 6369.0 277.158142 7184.0 279.806183 3754.0 281.154694 3924.0 291.172394 4129.0 301.157288 5420.0 305.154327 3839.0 307.17038 3933.0 309.147552 4833.0 309.184418 4347.0 319.168243 70368.0 321.183868 25432.0 323.162689 12138.0 331.168701 18965.0 333.184174 5443.0 337.179321 147146.0 339.195496 19729.0 349.179474 65518.0 351.194489 19854.0 355.189758 142195.0 357.204803 6681.0 367.189697 117679.0 369.203369 14218.0 373.149811 6511.0 373.200439 128275.0 385.20047 179404.0 403.21167 130404.0 421.221222 27007.0 439.231476 39357.0 513.246765 5547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124013 PEPMASS=629.281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124013 SCANS=21577 58.005539 3915.0 59.013401 26520.0 66.936493 2584.0 69.034286 5465.0 71.013519 13697.0 72.992722 3362.0 73.009163 2449.0 80.81601 3097.0 83.01339 11500.0 83.529427 2892.0 85.029343 13686.0 89.024292 3461.0 101.024178 2748.0 103.040192 3931.0 135.081421 12342.0 142.463196 2692.0 149.060425 3939.0 160.088364 3411.0 160.17305 2841.0 179.071854 16540.0 184.273514 3224.0 220.628555 3500.0 233.237457 2766.0 247.148651 3423.0 306.974976 3431.0 309.18399 6234.0 327.1987 4209.0 351.771606 3526.0 353.174683 12881.0 371.186279 23675.0 419.208344 63276.0 437.217865 20386.0 583.276672 209962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124014 PEPMASS=607.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124014 SCANS=21578 56.01902 3219.0 57.559151 3090.0 59.92181 3473.0 60.518822 3522.0 66.722893 3312.0 92.348717 4256.0 94.056511 2952.0 104.255653 4235.0 106.319359 2885.0 128.912643 3595.0 141.663345 2944.0 461.211914 4435.0 584.296814 4003.0 607.272034 4238876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124015 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124015 SCANS=21579 50.77758 3194.0 51.583439 2879.0 53.039051 4775.0 55.0182 5020.0 55.054691 5402.0 56.37838 2600.0 57.033878 21828.0 65.52845 3063.0 67.054573 20992.0 69.033577 4173.0 69.070053 4280.0 71.049469 110727.0 73.028473 4166.0 75.044212 6955.0 75.872597 3221.0 75.977249 3028.0 79.054581 31379.0 81.070122 25960.0 82.376122 3629.0 83.049332 59225.0 85.028587 150565.0 86.982033 3713.0 91.054321 60307.0 93.069801 34465.0 95.049133 4900.0 95.085297 16603.0 97.06443 13352.0 98.912857 3250.0 100.739143 3292.0 105.069778 58050.0 107.048447 4481.0 107.085167 21710.0 109.064758 7161.0 111.04406 36367.0 115.054153 23155.0 116.06205 4084.0 117.069893 62360.0 119.08548 37546.0 121.064659 14696.0 121.101181 7644.0 125.059662 24729.0 128.06189 27098.0 129.054321 51855.0 129.069626 152567.0 131.085373 91354.0 133.06514 7521.0 133.100983 36032.0 135.080521 13197.0 137.095093 3216.0 141.069839 105477.0 142.077362 25623.0 143.085495 134977.0 145.064865 5112.0 145.101028 52512.0 147.06514 16717.0 147.080414 19222.0 147.117493 3244.0 149.095871 7479.0 153.069122 5506.0 154.077255 6760.0 155.085495 59303.0 157.06459 5403.0 157.101135 274700.0 159.080536 38409.0 159.116623 36775.0 161.059174 3213.0 161.095825 30305.0 163.074844 12449.0 163.11232 4279.0 165.068314 4917.0 166.078842 3798.0 167.085205 30232.0 169.101105 51333.0 171.080215 13049.0 171.116577 18606.0 173.096069 4586.0 175.111069 5702.0 177.090088 7150.0 179.069305 6166.0 179.084961 15757.0 179.10408 3602.0 180.091965 3915.0 181.085373 4576.0 181.101196 52104.0 183.0802 5348.0 183.11731 25192.0 184.124557 3542.0 185.09523 6790.0 185.132874 4376.0 187.111801 23577.0 189.090607 7797.0 191.085464 7436.0 192.092575 5222.0 193.083313 4536.0 193.10083 19121.0 195.116837 33121.0 197.096207 5488.0 197.132553 6384.0 199.111084 13222.0 203.085922 3990.0 205.10051 16347.0 206.109131 5274.0 207.097458 4043.0 207.118423 24617.0 209.132858 25503.0 211.111435 5086.0 211.149139 3564.0 212.313339 3576.0 213.125977 4501.0 215.104309 3597.0 217.099899 12529.0 218.108719 4732.0 219.116531 19517.0 220.123367 3629.0 221.079483 4887.0 221.132095 17933.0 227.106903 6399.0 229.100189 5686.0 231.116425 13740.0 232.124283 5571.0 233.131989 20813.0 235.147079 15681.0 237.127411 5709.0 244.124863 4477.0 245.132202 15014.0 246.140244 3558.0 247.147339 13691.0 249.163971 4893.0 257.129761 5218.0 258.140015 5380.0 259.113342 3417.0 259.147217 17189.0 273.163086 18906.0 277.157379 4961.0 281.153992 6700.0 289.157898 3978.0 291.17337 13346.0 301.158691 6710.0 303.173706 4612.0 305.151978 4515.0 309.146637 11493.0 319.168854 56964.0 321.184143 19386.0 323.162842 7160.0 331.168915 15009.0 333.186707 5030.0 337.179291 149401.0 339.196045 26115.0 349.178741 76466.0 351.196075 24202.0 355.189636 171942.0 357.204865 6724.0 367.190033 127639.0 369.204376 16984.0 373.200409 137843.0 385.200439 190927.0 387.218048 4662.0 403.210999 170665.0 421.221375 30792.0 439.232239 35392.0 459.637482 3254.0 495.243774 3734.0 531.255188 3692.0 585.295532 3688.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124016 PEPMASS=585.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124016 SCANS=21580 50.921581 2579.0 53.039169 2845.0 55.054699 2869.0 57.034039 3709.0 58.972691 2505.0 64.630836 2630.0 67.054688 4327.0 71.049637 26315.0 79.054482 4392.0 81.069878 5450.0 82.397591 3110.0 83.04937 22191.0 85.028671 38394.0 91.054466 16360.0 92.373848 3318.0 93.069733 3920.0 94.628082 2691.0 105.069679 13525.0 107.085297 4837.0 110.850983 2660.0 111.044037 5116.0 115.054108 3104.0 117.069839 20647.0 119.08535 12772.0 128.062164 4157.0 129.054321 6886.0 129.070084 36418.0 131.085098 20392.0 133.100739 3476.0 135.080521 3970.0 136.20108 2601.0 141.070114 25681.0 143.085159 30742.0 145.101074 12533.0 147.079834 3133.0 149.095322 3123.0 155.085556 4471.0 157.101212 65111.0 159.08049 5143.0 159.117416 6794.0 161.09671 3655.0 167.085999 3444.0 169.101151 4322.0 179.08577 4159.0 181.100983 11813.0 183.116211 3270.0 185.095337 3494.0 195.115906 3760.0 231.11557 3281.0 233.13208 3508.0 245.132019 3508.0 249.161606 3268.0 285.814148 3485.0 319.168335 16659.0 337.178436 29763.0 339.196747 3779.0 349.17865 15788.0 351.194427 4943.0 355.189545 39412.0 367.189728 28628.0 373.199829 26957.0 385.19986 40545.0 403.211151 30460.0 439.229797 4113.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124017 PEPMASS=607.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124017 SCANS=21581 51.379501 3297.0 80.18084 2656.0 92.369621 3774.0 95.653458 2591.0 102.190338 2774.0 107.107452 2564.0 108.241341 2944.0 114.362267 2548.0 118.644508 2572.0 118.912773 2526.0 120.716141 3059.0 217.878418 3035.0 235.901489 2884.0 263.490967 2894.0 352.732239 3282.0 607.271912 881763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124018 PEPMASS=583.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124018 SCANS=21582 81.033821 16077.0 82.40477 3589.0 83.013618 76977.0 83.04995 39851.0 85.029312 207394.0 85.034897 8186.0 87.00811 6342.0 89.024223 107490.0 92.386543 4203.0 93.033836 7056.0 95.049957 45438.0 97.029419 72242.0 97.0653 6084.0 99.04425 5808.0 101.02433 123039.0 103.040062 86774.0 104.292351 5369.0 107.049423 20006.0 108.021713 4403.0 109.029633 25921.0 109.065643 52914.0 111.044563 20011.0 118.663849 4374.0 119.034821 36112.0 119.049591 13880.0 119.086319 5789.0 120.057091 6625.0 121.065804 38722.0 122.037064 3867.0 123.04525 48909.0 123.081146 32873.0 125.060303 11827.0 127.039291 18047.0 133.065582 43867.0 133.102264 74845.0 135.04422 5541.0 135.081467 168369.0 136.053299 4335.0 137.060638 27458.0 137.096313 7221.0 145.049728 30410.0 145.062943 5455.0 145.10173 7275.0 146.072952 4705.0 146.414032 4130.0 146.960999 27415.0 147.080475 21486.0 149.060501 80187.0 149.096512 24095.0 150.067947 15284.0 151.075989 23713.0 152.392761 4348.0 153.091507 24733.0 157.101074 12799.0 157.980118 3880.0 159.080811 23371.0 159.116852 17743.0 160.08902 68869.0 161.06073 4692.0 161.096848 93651.0 162.067566 3919.0 163.045334 4642.0 163.060989 135337.0 163.075592 9103.0 165.092361 6633.0 169.101852 7802.0 171.080246 5611.0 171.117783 3825.0 173.096725 27500.0 173.132721 4288.0 174.955933 52015.0 175.075974 32532.0 177.055511 77031.0 177.091797 26882.0 178.063705 57761.0 179.071075 330499.0 185.096344 5014.0 187.077026 4230.0 187.111816 14974.0 188.084564 4117.0 189.092361 4830.0 191.10733 21262.0 193.050247 8747.0 199.112045 14464.0 201.091919 7426.0 203.106705 6185.0 204.080109 5618.0 205.085907 3769.0 205.121506 6180.0 206.092361 3957.0 209.095871 16514.0 211.111694 7821.0 213.128494 16173.0 217.123596 5340.0 219.1026 4729.0 220.110229 5037.0 221.081238 7498.0 223.148621 6842.0 223.196976 4056.0 225.127853 61266.0 225.205246 3979.0 227.107758 8705.0 229.122894 8209.0 231.09996 4958.0 231.139969 5284.0 237.128098 7752.0 239.106659 4277.0 239.14566 13662.0 241.119568 4078.0 242.943024 21419.0 243.138046 4836.0 245.846909 4032.0 246.125168 6594.0 247.150055 80174.0 249.165268 4463.0 251.143921 46945.0 253.159592 7470.0 257.156738 39660.0 263.143158 4974.0 263.179016 7734.0 265.159821 42172.0 267.173737 7067.0 268.146637 4891.0 269.154083 51044.0 271.14798 8896.0 273.164886 34153.0 275.130615 6173.0 276.15213 8563.0 277.15921 23952.0 283.137878 5373.0 283.169373 39988.0 285.186707 5303.0 287.165894 6407.0 289.159149 8539.0 291.175201 132038.0 293.193726 4776.0 295.169891 20883.0 301.17926 4286.0 303.175476 5792.0 307.169678 5663.0 307.862823 4116.0 309.149139 8389.0 309.185944 201170.0 310.930786 8659.0 311.201263 5304.0 313.143066 21191.0 313.180939 13965.0 319.154633 28394.0 321.186066 32234.0 327.159515 7689.0 327.196503 123842.0 331.153503 38730.0 335.165039 74362.0 339.160614 11540.0 339.196747 16610.0 345.168793 30722.0 345.211639 4925.0 353.175903 323760.0 357.170013 25465.0 365.176025 4126.0 371.18631 775095.0 375.179565 5728.0 378.916687 5807.0 383.187103 45522.0 389.19751 21632.0 393.231171 25787.0 401.196594 134232.0 419.20752 1233630.0 437.218262 519215.0 459.221893 6775.0 539.286621 5617.0 565.262939 14857.0 583.276611 2879232.0 584.28064 4412.0 1028.423584 3784.0 1167.358521 3768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124019 PEPMASS=583.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124019 SCANS=21583 55.160709 3436.0 57.034019 33309.0 58.00552 89169.0 59.013351 410101.0 59.016628 13035.0 61.365749 3438.0 69.034218 136620.0 71.013481 309437.0 71.049599 4229.0 72.992767 141012.0 73.029167 65237.0 74.240448 3139.0 75.008049 3479.0 76.624184 3689.0 81.034126 24062.0 83.013634 114097.0 83.050003 39592.0 85.029266 242819.0 85.064651 3749.0 87.008232 6735.0 89.018402 6930.0 89.024223 172904.0 93.034271 6867.0 94.041893 5368.0 95.05024 43971.0 97.029388 87438.0 97.065697 5699.0 98.383499 3594.0 98.732338 3603.0 99.008347 5751.0 99.044647 7792.0 101.017372 6379.0 101.024353 144213.0 101.903557 3516.0 103.04007 137537.0 105.070839 4900.0 107.049957 30565.0 108.021599 7158.0 109.029129 21392.0 109.065903 62764.0 111.044907 14910.0 117.070541 4608.0 119.034851 66560.0 119.0495 5848.0 119.086517 13820.0 120.05806 5913.0 121.065804 47635.0 123.04512 58033.0 123.081284 33451.0 125.060654 5282.0 127.039803 22289.0 133.066101 45889.0 133.10228 73240.0 135.044586 15262.0 135.081451 140011.0 136.052582 4498.0 136.192566 4405.0 137.060623 35480.0 137.097061 4207.0 139.075241 3975.0 141.070786 4284.0 145.050323 42794.0 145.064011 8512.0 145.102356 6711.0 146.073624 8092.0 146.96109 19914.0 147.081696 17354.0 149.060699 73710.0 149.097107 31786.0 150.068573 15331.0 151.076065 20600.0 153.091705 14248.0 157.102203 14144.0 157.866119 3796.0 159.081192 21892.0 159.117752 16852.0 160.089325 72937.0 161.097214 87231.0 163.061401 176089.0 163.075592 7116.0 169.103027 4584.0 171.081619 5772.0 173.097565 27027.0 174.955902 21728.0 175.076797 27577.0 175.112396 6504.0 177.055878 61258.0 177.091766 17920.0 178.063538 41159.0 179.071411 214232.0 185.097229 7023.0 187.113037 8875.0 189.092072 6217.0 191.072098 3967.0 191.107269 15558.0 193.050766 8304.0 199.112305 8378.0 201.091507 5131.0 203.107086 6928.0 209.098953 8081.0 213.128159 17959.0 223.149078 15852.0 225.128784 53042.0 227.106766 5274.0 227.144501 5233.0 229.121674 4524.0 231.104492 6573.0 237.128189 4599.0 239.143829 16944.0 242.131195 4154.0 242.942383 5166.0 243.13768 5209.0 246.124405 8441.0 247.150085 75649.0 251.144424 30762.0 253.160141 6552.0 255.139709 6999.0 257.155548 15940.0 265.159485 22558.0 267.176544 5551.0 269.154205 27789.0 271.146759 5420.0 273.164856 21018.0 276.151123 3810.0 277.159546 5559.0 283.17038 21289.0 287.141052 4461.0 289.159729 16163.0 291.17511 82665.0 295.169922 17199.0 303.408844 4632.0 303.441925 8788.0 309.186401 113129.0 310.92984 6488.0 313.143372 5749.0 319.15451 17988.0 321.185974 15668.0 323.166321 3962.0 327.15799 7001.0 327.196472 69594.0 331.155365 45121.0 335.165985 72443.0 339.157166 4749.0 339.198029 8123.0 341.177185 6405.0 345.170074 19264.0 353.17569 448028.0 357.168762 5260.0 365.176697 4044.0 371.186462 789738.0 383.186493 53748.0 389.196777 24048.0 393.228088 37739.0 401.197235 174991.0 419.207672 1418899.0 437.218048 687600.0 459.227203 4809.0 515.945923 3978.0 539.284668 6775.0 563.756409 4256.0 565.269104 14297.0 583.276489 1921256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124020 PEPMASS=583.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ouabain CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O INCHI=InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1 INCHIAUX=LPMXVESGRSUGHW-HBYQJFLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124020 SCANS=21584 57.033981 7691.0 58.005451 36180.0 59.01334 187455.0 61.830051 3603.0 69.034187 55487.0 71.013496 128059.0 71.050049 2956.0 72.992798 48019.0 73.029083 23589.0 73.957047 3032.0 81.034012 5003.0 83.013657 41207.0 83.049896 14880.0 85.023804 5270.0 85.029282 104755.0 87.008278 4632.0 89.024094 63228.0 95.049919 17924.0 97.029533 23557.0 99.045197 3923.0 101.024384 51231.0 103.040024 52012.0 107.049583 5546.0 108.021179 4185.0 109.065903 24316.0 111.045807 4370.0 118.662918 2979.0 119.034973 26429.0 119.049637 3861.0 119.086884 4027.0 121.065598 24188.0 121.722069 3076.0 123.044968 20602.0 123.081337 14194.0 125.060051 4147.0 133.066025 20602.0 133.102463 24859.0 135.08168 62520.0 137.060699 7627.0 143.134705 3681.0 145.050797 20182.0 145.065186 3595.0 146.960602 14118.0 147.080841 4790.0 149.061157 31422.0 149.097153 17893.0 150.068726 4746.0 151.07634 5098.0 159.08194 4141.0 160.089447 23360.0 161.097946 35492.0 163.061371 56263.0 173.097214 18369.0 174.956451 6355.0 175.075729 7935.0 177.055466 18922.0 177.09256 5971.0 178.063217 23801.0 179.071625 76142.0 191.10675 4143.0 209.095383 4160.0 213.128754 5076.0 223.150055 3641.0 225.128403 14995.0 227.108047 3557.0 242.941971 5195.0 247.148941 21163.0 251.144897 13159.0 257.155334 13639.0 265.160339 6216.0 269.155243 14436.0 283.171021 5734.0 291.174927 31657.0 309.185608 44434.0 319.153198 7012.0 327.19516 25412.0 331.154938 13152.0 335.165741 24312.0 337.431793 3435.0 345.170349 4376.0 353.175659 168687.0 357.168213 4423.0 371.186493 306068.0 383.187134 20193.0 389.196289 4036.0 393.229767 6866.0 393.480408 3316.0 401.196777 72554.0 419.207611 503260.0 437.218201 267864.0 583.276428 704785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124021 PEPMASS=309.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=salicin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1ccccc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124021 SCANS=21585 50.50264 2536.0 53.41848 2455.0 58.960869 155746.0 60.378792 2492.0 62.55154 2597.0 66.729912 2745.0 72.690773 2151.0 73.479172 2194.0 73.941071 2378.0 74.931084 4649.0 76.9711 11869.0 84.959877 20959.0 111.3638 2915.0 118.63485 2483.0 129.668198 2544.0 136.974243 243446.0 147.040863 11206.0 147.970886 2790.0 152.008469 2450.0 154.984787 357367.0 163.792252 2708.0 170.955109 6267.0 172.995422 84109.0 174.900055 6390.0 178.000076 4602.0 185.041382 23419.0 188.966339 4394.0 192.91124 20132.0 201.841446 2855.0 210.920822 4999.0 214.98793 102369.0 216.797195 3133.0 230.958405 5187.0 232.998398 18767.0 248.899551 12814.0 248.970856 102282.0 248.999786 5329.0 266.911469 15544.0 266.981293 55723.0 271.986603 2814.0 290.476624 3097.0 309.093811 2299617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124022 PEPMASS=331.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=salicin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1ccccc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124022 SCANS=21586 50.543179 2209.0 55.746891 2041.0 82.400299 2715.0 93.03466 20053.0 121.029427 142071.0 123.045029 440273.0 141.850021 2559.0 172.487366 2393.0 176.929718 15428.0 203.130447 2300.0 213.491562 2645.0 216.92189 24853.0 234.93399 10349.0 262.852081 2601.0 274.893829 4422.0 276.891022 9523.0 285.100769 9943.0 330.920654 8604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124023 PEPMASS=321.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=salicin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1ccccc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124023 SCANS=21587 50.558681 1817.0 51.757938 1910.0 62.652439 2061.0 72.020752 2092.0 92.38327 2088.0 102.537064 2393.0 116.928162 2312.0 146.961395 13079.0 174.956131 14560.0 176.189529 2292.0 184.949829 2914.0 212.231476 2591.0 329.631073 2245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124024 PEPMASS=285.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=salicin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1ccccc1OC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 INCHIAUX=NGFMICBWJRZIBI-UJPOAAIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124024 SCANS=21588 51.331551 2080.0 56.183701 2264.0 59.92149 2578.0 66.744713 3142.0 68.358521 2298.0 82.402779 2374.0 92.379723 2675.0 93.0345 145127.0 96.560364 2961.0 121.029572 483732.0 123.04528 705436.0 136.21138 4092.0 148.957489 3085.0 212.953262 2382.0 216.922531 4277.0 283.749603 2443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124025 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124025 SCANS=21589 53.973019 44142.0 64.848984 41789.0 81.034462 1214034.0 83.050148 5521587.0 92.387253 52960.0 98.759857 49862.0 101.060867 4712531.0 104.301086 56364.0 127.04068 325065.0 128.54187 48898.0 145.050735 1405178.0 146.546463 41759.0 154.356079 47003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124026 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124026 SCANS=21590 52.502571 24655.0 60.753441 28639.0 62.952999 25909.0 71.165337 22912.0 73.944397 26628.0 76.473488 23975.0 79.084023 23595.0 80.388 27504.0 81.034348 716653.0 81.039421 26484.0 83.050049 2541424.0 92.362907 23289.0 96.781448 25758.0 101.060806 2200254.0 102.565758 24297.0 104.268738 23094.0 104.275772 32425.0 107.027969 27376.0 127.040352 49443.0 145.050613 550988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124027 PEPMASS=169.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124027 SCANS=21591 52.164249 2817.0 66.733757 3899.0 71.624077 3373.0 82.907173 3297.0 86.956207 4212.0 86.964523 3850.0 92.366562 4198.0 93.305283 3174.0 110.062286 3233.0 118.638359 4274.0 169.046951 41796.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124028 PEPMASS=129.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124028 SCANS=21592 55.051971 5268.0 55.054798 97779.0 55.934959 189895.0 57.134602 2766.0 59.049629 23659.0 62.056049 2866.0 65.711166 2636.0 67.574471 2737.0 69.934357 16512.0 70.942146 6814.0 70.958153 14791.0 75.026527 30389.0 75.030457 3371.0 82.178169 2761.0 83.049622 41607.0 87.944817 17999.0 88.968819 21972.0 93.036903 26978.0 95.72937 2972.0 95.7453 3102.0 101.059753 16145.0 105.955116 12522.0 107.950401 3595.0 111.044441 6705.0 112.417168 2802.0 123.965538 4442.0 128.950974 123817.0 128.960831 4446.0 128.970749 3326.0 129.072845 16282.0 129.104904 6151.0 146.961472 78892.0 146.981766 14042.0 149.954041 3609.0 169.977402 18861.0 191.048965 3631.0 214.252136 3949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124029 PEPMASS=464.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,3,5,6-tetrafluorophenyl)a cetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(F)c(F)cc(F)c3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H13F4N5O2S/c1-9-2-4-10(5-3-9)29-18-17(19(31)26-8-25-18)28-20(29)32-7-13(30)27-16-14(23)11(21)6-12(22)15(16)24/h2-6,8H,7H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=SBWJFCXHTUGLML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124029 SCANS=21593 77.764587 3260.0 105.070297 4225.0 106.187622 3581.0 118.065247 7412.0 128.575897 3740.0 130.06514 70283.0 131.072906 7886.0 135.026169 8413.0 142.774078 3324.0 145.075745 23738.0 147.067795 4516.0 148.022034 4653.0 148.075821 21918.0 150.037048 28317.0 156.066544 4256.0 157.076492 35940.0 158.059464 26225.0 158.084167 6679.0 159.067413 24392.0 160.076508 4192.0 162.037064 382396.0 164.052551 38899.0 169.076141 21182.0 172.086624 103185.0 174.037766 7824.0 175.032578 52060.0 184.086578 26760.0 185.070801 15445.0 185.094757 20308.0 189.047974 308964.0 190.031906 357751.0 193.043015 177423.0 195.066711 4755.0 198.06572 30140.0 201.048569 5451.0 202.04335 65977.0 207.058365 7914.0 211.074081 16888.0 212.08168 941305.0 213.088867 60621.0 216.058655 178013.0 217.042679 22618.0 228.058838 5685.0 230.038101 456612.0 237.077484 30832.0 238.084656 89059.0 239.092239 14473.0 243.071442 5650.0 244.053604 2361043.0 253.053665 24723.0 256.041931 15323.0 257.048645 177487.0 262.064819 56946.0 270.055878 4899.0 271.064423 949592.0 299.059326 3194189.0 422.963928 3672.0 464.079407 146359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124030 PEPMASS=462.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,3,5,6-tetrafluorophenyl)a cetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(F)c(F)cc(F)c3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H13F4N5O2S/c1-9-2-4-10(5-3-9)29-18-17(19(31)26-8-25-18)28-20(29)32-7-13(30)27-16-14(23)11(21)6-12(22)15(16)24/h2-6,8H,7H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=SBWJFCXHTUGLML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124030 SCANS=21594 50.280491 3287.0 57.924992 3529.0 57.975201 342227.0 58.729542 3237.0 62.321659 3019.0 65.014107 153455.0 65.998169 80639.0 66.009483 4452.0 68.01387 12638.0 69.009232 3637.0 90.390877 4045.0 92.025307 71282.0 93.009369 8177.0 95.978737 58202.0 96.98661 102114.0 99.986229 25009.0 100.288681 3045.0 105.680634 3260.0 107.012077 4855.0 118.654083 4218.0 123.997566 29835.0 124.981583 21009.0 130.072464 3023.0 131.061676 26726.0 133.625183 2832.0 134.023392 7526.0 135.031189 5541.0 135.999786 3406.0 138.984344 12723.0 146.022522 4226.0 149.001953 16955.0 151.995117 21596.0 155.061447 925625.0 156.056793 38972.0 163.148285 2857.0 164.012817 54294.0 165.995148 43112.0 166.134293 4178.0 167.972687 34712.0 172.001556 298985.0 180.973907 118938.0 180.990829 5823.0 182.072403 32938.0 186.068085 12132.0 187.033463 394527.0 187.978668 90699.0 187.996613 5829.0 188.715591 3631.0 189.007721 4483.0 189.971924 3468.0 189.993195 15036.0 190.189835 3316.0 195.96727 20434.0 196.013702 6450.0 197.059494 85650.0 198.066864 41784.0 208.179535 16677.0 213.078568 15201.0 213.808304 3551.0 214.044312 115373.0 214.065277 5529.0 215.973511 226693.0 217.990265 6580.0 223.063004 18337.0 225.07814 372465.0 228.023468 46779.0 228.060013 4038.0 229.030716 14986.0 230.038803 52707.0 231.968735 7398.0 235.979813 241260.0 236.070526 45008.0 240.065948 24420.0 240.088531 23476.0 241.073105 119140.0 241.099472 5607.0 255.034637 330337.0 256.04248 460398.0 257.050323 1623312.0 264.064514 5551.0 269.050751 61009.0 271.066193 40448.0 277.021271 80988.0 278.030457 13839.0 280.083252 35793.0 280.988464 6294.0 297.045441 114130.0 309.007141 37383.0 312.05661 6123.0 319.02948 3739.0 345.077332 5448.0 368.076355 142448.0 368.128754 6033.0 374.050568 6548.0 379.048523 5844.0 382.093231 21905.0 383.075714 12808.0 388.08252 377855.0 394.058044 16934.0 399.053589 21407.0 409.081726 3576.0 422.052887 118864.0 442.058868 299757.0 462.06543 448276.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124031 PEPMASS=486.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(2,3,5,6-tetrafluorophenyl)a cetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3c(F)c(F)cc(F)c3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H13F4N5O2S/c1-9-2-4-10(5-3-9)29-18-17(19(31)26-8-25-18)28-20(29)32-7-13(30)27-16-14(23)11(21)6-12(22)15(16)24/h2-6,8H,7H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=SBWJFCXHTUGLML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124031 SCANS=21595 57.11644 2957.0 58.10714 2853.0 67.181137 2836.0 73.694763 2812.0 82.395119 3154.0 83.397942 2854.0 97.224709 3107.0 143.791229 3029.0 157.967514 3229.0 249.073196 3290.0 279.030945 62892.0 280.038635 11160.0 333.989227 3997.0 436.644958 2930.0 486.061371 2757994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124032 PEPMASS=631.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Baccatin III CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C INCHI=InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 INCHIAUX=OVMSOCFBDVBLFW-VHLOTGQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124032 SCANS=21596 55.284721 2689.0 57.697151 2982.0 58.369949 2893.0 59.013458 5085.0 77.311401 2916.0 121.029343 144981.0 309.008667 3015.0 421.183228 4658.0 587.503906 3134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124033 PEPMASS=609.231 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Baccatin III CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C INCHI=InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 INCHIAUX=OVMSOCFBDVBLFW-VHLOTGQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124033 SCANS=21597 52.465759 3007.0 53.03838 50327.0 53.04147 7408.0 54.490891 2968.0 55.05402 4363.0 67.053802 30507.0 77.038147 4170.0 79.054337 27137.0 81.032852 13948.0 81.069313 13282.0 82.397621 3833.0 83.009483 3261.0 83.048866 6976.0 85.027969 4691.0 91.053307 32911.0 93.068916 16955.0 95.049248 32215.0 95.085571 33869.0 105.033386 332911.0 105.069839 42877.0 107.048286 6112.0 107.084686 12019.0 109.063454 14646.0 109.100243 5299.0 115.053993 4182.0 117.068291 4475.0 118.659599 3202.0 119.084297 19305.0 121.063606 18414.0 121.100189 6301.0 123.043198 5473.0 123.079353 13383.0 128.060379 5791.0 129.068542 7466.0 131.084457 18296.0 133.063675 6714.0 133.099716 14174.0 135.079041 14404.0 137.095245 4338.0 142.077133 6763.0 143.084503 13225.0 145.100052 5865.0 147.07959 6641.0 149.094803 4059.0 151.111069 7280.0 152.020203 3124.0 154.077103 3732.0 155.084747 5604.0 157.099884 18673.0 159.0793 16498.0 159.115982 5704.0 161.094986 4759.0 165.089615 3514.0 169.10025 6971.0 170.108139 5890.0 171.078522 4471.0 171.115463 7310.0 173.094131 5875.0 173.131332 6285.0 175.110718 3922.0 177.09111 4908.0 180.092438 4401.0 181.099121 4068.0 183.11525 4397.0 185.131226 3314.0 185.50531 3889.0 187.109802 3818.0 195.115982 5021.0 197.094772 4562.0 199.109894 4698.0 211.110519 4175.0 223.110565 4293.0 337.139038 7584.0 339.155823 4437.0 367.150635 117082.0 389.16922 6725.0 427.172089 160220.0 459.178528 44913.0 487.189697 5656.0 489.188568 93834.0 521.212585 74748.0 549.208496 1455850.0 590.233337 5044.0 609.229431 2142545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124034 PEPMASS=587.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Baccatin III CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C INCHI=InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 INCHIAUX=OVMSOCFBDVBLFW-VHLOTGQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124034 SCANS=21598 50.61319 3320.0 51.02335 8466.0 53.03904 86343.0 55.018188 17243.0 55.054661 23157.0 57.033699 6597.0 57.070148 4508.0 59.04961 5004.0 59.207321 3332.0 65.038918 7694.0 67.054527 88739.0 69.033752 25890.0 69.070107 16255.0 70.470047 3370.0 71.049393 6825.0 77.038918 7213.0 79.054451 86650.0 81.033882 25699.0 81.069992 47184.0 83.049103 41815.0 83.312401 3103.0 85.028503 41556.0 85.06485 3204.0 91.054283 144601.0 93.069923 179667.0 95.049133 106528.0 95.085487 98929.0 95.091919 6120.0 97.064789 6991.0 102.88549 3618.0 103.053833 25368.0 105.033401 775782.0 105.069763 251297.0 107.048759 25862.0 107.085243 62799.0 109.028343 4745.0 109.064774 111572.0 109.101151 25644.0 111.044319 13314.0 111.080383 36496.0 113.095848 21928.0 115.054337 21063.0 116.061653 5170.0 117.069748 34437.0 119.048981 36530.0 119.085518 68991.0 120.056747 6823.0 121.064697 106779.0 121.101143 59368.0 123.043777 36677.0 123.080299 115206.0 123.116707 4524.0 125.059532 25555.0 125.096642 7041.0 128.062042 21669.0 129.069595 40454.0 130.078384 4400.0 131.049393 5520.0 131.085312 69971.0 133.064651 304686.0 133.101059 110993.0 135.044037 7579.0 135.080505 37412.0 135.116135 5157.0 137.059738 35961.0 137.095734 45977.0 139.075424 18986.0 141.069672 20965.0 141.09082 16891.0 142.077347 29162.0 143.08522 61232.0 144.093689 4464.0 144.356384 3608.0 145.064713 42167.0 145.101044 38197.0 146.073502 6116.0 147.043777 19720.0 147.079956 50082.0 147.116837 4498.0 149.059555 56922.0 149.096024 48698.0 151.075409 40903.0 151.111649 22233.0 152.063156 4128.0 153.055664 3744.0 153.069489 14828.0 153.091248 5507.0 154.078186 6829.0 155.085358 49118.0 156.093262 21397.0 157.064682 21268.0 157.101242 42055.0 158.072678 8246.0 159.080276 78948.0 159.116745 17141.0 161.06012 32766.0 161.09584 60887.0 163.039322 13927.0 163.075226 16962.0 163.111694 7100.0 165.055161 7586.0 165.070145 25544.0 165.090668 36786.0 166.076996 17400.0 167.069916 15954.0 167.085831 33016.0 167.106552 18801.0 168.093353 17880.0 169.064163 4444.0 169.100784 48698.0 170.109497 4630.0 171.079788 28742.0 171.116989 29157.0 172.088257 8078.0 173.059708 8285.0 173.096069 37264.0 173.132507 4103.0 175.074921 35399.0 175.111664 7130.0 177.054855 6637.0 177.090897 45493.0 178.077988 16096.0 179.070038 12173.0 179.085892 36662.0 179.106628 48967.0 180.093185 19345.0 180.113159 3593.0 181.063995 6965.0 181.101547 37170.0 181.120148 4233.0 182.071945 8410.0 182.109131 19166.0 183.080582 21312.0 183.100159 7070.0 183.117157 32186.0 185.095703 30420.0 185.131149 12534.0 186.10347 4203.0 187.07486 17651.0 187.111786 17054.0 189.09111 23295.0 189.127411 4946.0 191.086197 8432.0 191.106186 7185.0 192.092926 18763.0 193.084763 6763.0 193.10141 41519.0 194.109528 14837.0 195.064621 16968.0 195.080658 15724.0 195.098694 6227.0 195.117554 34395.0 196.087234 24379.0 196.123642 7414.0 197.096359 35451.0 197.132843 19028.0 198.104645 12980.0 199.111649 25935.0 201.091187 15922.0 201.128342 14731.0 203.106247 6802.0 205.102631 24391.0 205.120926 5215.0 206.109314 24533.0 207.098892 44947.0 207.117752 15017.0 207.903412 19730.0 208.088669 8268.0 209.09668 32845.0 209.132568 8186.0 210.104691 16464.0 210.140854 5693.0 211.075317 5661.0 211.112167 45516.0 211.148758 17841.0 213.09137 5958.0 213.127502 22186.0 215.106461 15895.0 215.143173 15512.0 217.102264 5368.0 217.12355 4973.0 219.080978 4594.0 219.118057 5175.0 220.123901 27935.0 221.096176 7650.0 221.132294 20514.0 222.103897 6629.0 223.111908 44620.0 224.119812 15274.0 225.090775 14806.0 225.127655 22949.0 227.10675 19529.0 229.122742 18680.0 229.157364 4768.0 230.108276 6761.0 231.102066 4612.0 233.095566 22975.0 235.148102 31014.0 236.118515 5723.0 237.126953 24679.0 239.106445 22239.0 239.142792 28705.0 241.121994 19339.0 243.101227 4612.0 243.137146 19096.0 245.113998 6811.0 247.133957 4947.0 248.119186 25082.0 249.127655 7709.0 251.107056 13593.0 251.142517 4939.0 253.126358 6811.0 253.158936 39726.0 255.138306 8381.0 257.117432 14801.0 257.153381 18261.0 263.14267 44001.0 265.121033 16739.0 266.129272 3947.0 267.10257 7637.0 267.137787 23074.0 269.116638 13366.0 271.134216 5903.0 271.168945 16814.0 281.153137 81959.0 283.134766 12359.0 285.113953 10521.0 285.148376 36166.0 287.127258 5674.0 291.137634 22909.0 299.163666 86737.0 301.144409 6207.0 303.159729 6487.0 303.391571 7022.0 309.147583 117807.0 315.158722 4979.0 317.17276 32174.0 327.158173 180106.0 345.169098 144672.0 363.178833 7426.0 369.170258 7753.0 371.73703 3776.0 387.178253 27438.0 405.18811 55045.0 448.51236 4533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124035 PEPMASS=621.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Baccatin III CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(O)C(C)=C1C2(C)C INCHI=InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 INCHIAUX=OVMSOCFBDVBLFW-VHLOTGQHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124035 SCANS=21599 60.548038 3123.0 66.753304 3380.0 74.685013 2678.0 116.574913 2921.0 184.214066 2519.0 267.011108 3331.0 319.694061 2826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124036 PEPMASS=490.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BSPBio_000981 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O INCHI=InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29-,30+/m0/s1 INCHIAUX=SDZRWUKZFQQKKV-IBUWGYDRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124036 SCANS=21600 53.03907 4876.0 55.018421 4807.0 55.054691 16497.0 62.707859 3420.0 65.038979 24150.0 66.736588 3484.0 67.054573 34687.0 69.034019 14314.0 69.070267 25082.0 71.996338 3074.0 79.054489 72956.0 81.070168 58667.0 83.049271 27123.0 85.064987 7872.0 85.368973 3355.0 91.054337 693675.0 93.069923 115454.0 94.065086 3812.0 95.049316 4981.0 95.085648 35272.0 103.05423 88679.0 105.0336 5109.0 105.069839 243194.0 106.064857 5985.0 107.048866 5464.0 107.085518 50253.0 109.064682 33595.0 109.101051 6651.0 111.080658 6453.0 115.054237 36021.0 116.062103 7803.0 117.056892 7282.0 117.069847 115184.0 118.065727 5786.0 119.049179 3312.0 119.085503 112809.0 119.841629 3619.0 120.080742 653169.0 121.064903 43438.0 121.101013 32511.0 122.059517 5922.0 123.080421 17504.0 128.049423 67286.0 128.061996 34532.0 129.069763 71359.0 130.065811 4441.0 130.077835 15259.0 131.085403 91166.0 132.04422 4647.0 132.080551 47846.0 133.064728 18757.0 133.101166 50515.0 134.059128 5719.0 134.096176 8173.0 135.080414 58606.0 135.116821 7731.0 141.069794 34656.0 142.077515 34651.0 143.085342 108339.0 144.081253 12164.0 145.064728 13174.0 145.101151 65083.0 146.060028 142523.0 147.080429 41103.0 147.116821 4556.0 149.059891 28205.0 149.096069 88372.0 152.062622 4490.0 153.070099 22666.0 154.077576 21717.0 155.085571 77825.0 156.093414 23418.0 157.101089 105735.0 158.060043 5276.0 158.072998 5872.0 159.080704 47341.0 159.117142 19887.0 160.075958 14815.0 161.082458 5207.0 161.095947 40315.0 162.091461 4542.0 163.112137 6913.0 165.070038 43273.0 166.078064 32471.0 167.08548 72112.0 168.093613 20389.0 169.101028 128930.0 170.109558 5732.0 171.080215 23600.0 171.116287 39989.0 172.074341 26096.0 172.089737 5173.0 173.096252 19310.0 173.132065 4844.0 174.091705 7473.0 175.112137 4819.0 177.078323 4310.0 178.078369 17694.0 179.085464 81265.0 180.093903 50474.0 181.064941 5916.0 181.100952 112838.0 181.118042 5834.0 182.109451 19186.0 183.080215 28294.0 183.117142 59925.0 184.089859 4679.0 185.0961 52012.0 185.132751 8861.0 186.091232 16892.0 187.044022 4156.0 187.112396 14266.0 191.085403 17366.0 192.093216 37171.0 193.101105 123618.0 194.109665 75333.0 195.080353 17253.0 195.116898 143499.0 196.074615 6936.0 196.1259 5728.0 197.097229 43712.0 197.133331 26852.0 198.090118 35921.0 199.077118 3649.0 199.112411 31970.0 199.148132 18362.0 200.105759 28293.0 203.085541 22215.0 204.09343 17531.0 205.100815 40311.0 206.108521 68729.0 207.080444 5188.0 207.116837 117018.0 208.087799 24127.0 208.12529 79687.0 209.095825 29268.0 209.132599 104714.0 209.717545 8311.0 210.091492 26786.0 210.141357 5205.0 211.113953 25728.0 211.148895 20853.0 212.105408 32530.0 213.128998 8075.0 214.086823 4190.0 214.122437 5488.0 216.095154 4525.0 217.101013 52543.0 218.109406 35355.0 219.080261 5983.0 219.116974 39250.0 220.126373 46753.0 221.097 32776.0 221.132263 70594.0 222.1035 25651.0 222.141998 46020.0 223.114105 50660.0 223.1483 54355.0 224.105835 7816.0 225.126663 17346.0 225.163757 6869.0 226.085709 4448.0 226.122284 15423.0 227.142365 20703.0 227.18045 5610.0 228.137741 55194.0 229.101837 12714.0 230.109711 7280.0 231.117355 16619.0 232.12558 57172.0 233.096466 4800.0 233.132065 45562.0 234.104156 8338.0 234.13858 6295.0 235.113159 44875.0 235.147552 42055.0 236.12175 64637.0 237.125763 31931.0 237.163467 85773.0 238.121902 171442.0 239.142822 8306.0 239.178345 4280.0 240.097763 5378.0 240.138306 4112.0 243.116226 7062.0 245.131439 14258.0 247.110474 7120.0 247.147827 57738.0 248.118057 18152.0 248.154129 8319.0 249.12558 15722.0 249.163452 16198.0 250.127182 28046.0 250.161026 7215.0 251.142395 30596.0 252.137665 4598.0 253.15799 8050.0 254.117447 20069.0 255.174026 23997.0 256.133026 168477.0 257.132263 5575.0 260.145416 6413.0 261.126678 19536.0 263.141785 22227.0 264.13916 15296.0 265.157959 143378.0 265.188141 6371.0 267.172882 38489.0 268.132812 15294.0 274.122833 5309.0 275.13974 5095.0 276.142334 4863.0 278.155304 21812.0 280.136597 4167.0 280.16925 5439.0 282.147461 14960.0 283.168549 28445.0 288.138031 19536.0 290.15332 14425.0 292.131897 4805.0 292.168915 6972.0 294.149445 5501.0 302.154114 6959.0 304.17041 4655.0 306.147339 7603.0 308.164368 17952.0 310.16153 6787.0 311.168488 4685.0 314.154419 7575.0 318.184967 14030.0 320.163666 16249.0 321.170105 3918.0 326.152588 6193.0 328.169708 40653.0 330.187439 4331.0 341.226288 5428.0 346.176819 34797.0 346.219971 7552.0 347.18515 8778.0 356.197815 5106.0 366.221649 6089.0 369.220276 8277.0 370.215607 17820.0 372.196075 15663.0 374.207642 91495.0 384.23172 103677.0 388.227905 67318.0 394.216064 23576.0 402.241974 464835.0 412.226471 364425.0 430.236938 1980217.0 448.24646 15256.0 472.248444 36394.0 490.259735 17220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124037 PEPMASS=530.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BSPBio_000981 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(C)C2C(Cc3ccccc3)N=C(O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O INCHI=InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29-,30+/m0/s1 INCHIAUX=SDZRWUKZFQQKKV-IBUWGYDRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124037 SCANS=21601 53.038971 6802.0 55.054741 8294.0 65.039032 5520.0 67.054619 17957.0 69.033829 8429.0 69.070099 4400.0 75.265343 3400.0 79.054443 30344.0 81.070007 16574.0 83.049492 6395.0 85.065086 6120.0 91.054298 279265.0 93.069893 49814.0 93.960999 3591.0 95.049171 8851.0 95.085373 5868.0 100.147171 3210.0 103.054207 29708.0 104.281067 5661.0 105.069809 110561.0 105.077377 6907.0 106.065437 3979.0 107.085403 35392.0 109.064873 13298.0 115.054321 13850.0 117.069763 47764.0 118.025833 6881.0 118.971359 3606.0 119.085136 36268.0 120.045174 4083.0 120.080673 218865.0 120.090553 7232.0 121.064659 19138.0 121.100883 8521.0 128.049591 30834.0 128.061768 14515.0 129.070007 36878.0 130.07782 5035.0 131.085556 47054.0 133.100952 14963.0 135.080383 54974.0 140.414597 3913.0 141.069992 19938.0 142.07785 16135.0 143.085373 54588.0 144.080917 23794.0 145.064941 14097.0 145.100906 28864.0 146.059753 56460.0 147.080643 6006.0 149.059052 7575.0 149.095871 24392.0 153.069641 15354.0 154.077423 3790.0 155.085403 43491.0 156.093613 17327.0 157.101089 47659.0 158.05954 6203.0 158.095901 4644.0 159.080383 15456.0 159.116653 13470.0 160.075623 6994.0 161.095825 12633.0 163.075089 7428.0 165.069748 18883.0 166.077652 16041.0 167.085434 28514.0 168.092789 7793.0 169.100937 51405.0 171.0802 8647.0 171.11702 29410.0 172.07518 49336.0 172.08725 3305.0 173.096375 16021.0 174.091354 16540.0 175.111603 5652.0 179.084579 36010.0 180.093185 14169.0 181.101334 45224.0 182.109329 13858.0 183.07991 5163.0 183.117264 26732.0 184.074326 7290.0 185.096283 22199.0 185.132507 16444.0 186.051804 17985.0 186.091766 15642.0 187.060776 4363.0 192.093781 12765.0 193.101105 44815.0 194.109726 29696.0 195.081818 5591.0 195.116852 46539.0 196.074631 5166.0 197.096649 5684.0 197.132889 15114.0 198.091675 20469.0 199.111847 17718.0 205.101639 4018.0 206.108505 21173.0 207.116806 39934.0 208.124374 34375.0 209.096542 4500.0 209.131989 32475.0 210.091553 5039.0 211.113205 5245.0 211.146545 5804.0 212.107483 26028.0 213.093079 4422.0 213.162277 4543.0 214.085297 5689.0 214.121735 25849.0 217.100876 6555.0 219.117538 7575.0 221.095871 6090.0 221.132202 16216.0 222.089615 4730.0 222.141632 5840.0 223.111755 5913.0 223.14798 50504.0 224.105743 6275.0 225.127014 14374.0 228.13768 16234.0 232.123123 8064.0 233.132843 7076.0 235.147018 5461.0 237.162918 6491.0 238.12236 17596.0 240.100769 5582.0 241.15831 6340.0 248.105789 14904.0 250.123276 6321.0 251.143417 5263.0 254.11412 3976.0 256.133545 31703.0 263.142242 4220.0 264.139435 8638.0 265.124817 3445.0 265.158966 13410.0 268.13266 4620.0 274.120911 4676.0 278.115814 6085.0 278.152557 12752.0 292.130402 4668.0 295.789642 4580.0 296.125671 4743.0 314.148407 5676.0 332.160767 28733.0 336.156647 5463.0 356.14566 19354.0 370.176208 5356.0 470.229706 134414.0 488.239777 6651.0 527.103516 6032.0 530.250671 7078994.0 533.425537 5650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124038 PEPMASS=623.407 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 16-[(4-ethoxyphenyl)methylene]-1,2,14,18,18-pentamethyl-8-(1-methylviny l)-17-oxopentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicosane-5-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CC(=Cc6ccc(OCC)cc6)C(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C40H56O4/c1-10-44-28-13-11-26(12-14-28)23-27-24-37(6)31(36(4,5)34(27)41)18-19-39(8)32(37)16-15-30-33-29(25(2)3)17-20-40(33,35(42)43-9)22-21-38(30,39)7/h11-14,23,29-33H,2,10,15-22,24H2,1,3-9H3/b27-23+ INCHIAUX=LIZYQIOAPWRBEB-SLEBQGDGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124038 SCANS=21602 57.260021 3243.0 62.98241 3305.0 70.679863 2516.0 80.411522 3123.0 135.736542 2954.0 140.304169 2875.0 436.781769 3213.0 444.44577 3380.0 461.913239 3748.0 463.951721 3009.0 623.407043 912343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124039 PEPMASS=601.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 16-[(4-ethoxyphenyl)methylene]-1,2,14,18,18-pentamethyl-8-(1-methylviny l)-17-oxopentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicosane-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CC(=Cc6ccc(OCC)cc6)C(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C40H56O4/c1-10-44-28-13-11-26(12-14-28)23-27-24-37(6)31(36(4,5)34(27)41)18-19-39(8)32(37)16-15-30-33-29(25(2)3)17-20-40(33,35(42)43-9)22-21-38(30,39)7/h11-14,23,29-33H,2,10,15-22,24H2,1,3-9H3/b27-23+ INCHIAUX=LIZYQIOAPWRBEB-SLEBQGDGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124039 SCANS=21603 53.03912 6682.0 55.05481 5483.0 55.758499 3139.0 56.536129 3789.0 59.677738 2790.0 59.816029 3023.0 65.03904 22685.0 67.054741 31412.0 69.070343 8343.0 73.290199 3324.0 79.054443 45175.0 80.167168 4039.0 81.070183 43620.0 83.085747 8317.0 91.048286 7299.0 91.05442 161309.0 93.070007 46908.0 95.049133 8411.0 95.085648 58471.0 103.054428 3140.0 105.069778 87624.0 105.077461 4340.0 106.041183 4861.0 107.049156 900851.0 107.085518 109218.0 109.064796 30138.0 109.072197 3349.0 109.100883 30741.0 115.05468 16489.0 117.069969 22691.0 119.049149 5323.0 119.060173 3564.0 119.08567 78024.0 119.295357 3101.0 121.065002 23789.0 121.101143 50137.0 123.116943 4258.0 124.052208 8087.0 129.070297 6989.0 130.077759 4125.0 131.049973 5386.0 131.085342 53493.0 133.064835 70590.0 133.101196 51197.0 135.080429 1045902.0 135.116562 32046.0 141.069778 4971.0 142.07695 4610.0 143.085587 19262.0 145.065048 34574.0 145.101151 65248.0 147.043884 4550.0 147.080612 14080.0 147.116898 34413.0 149.060516 4071.0 149.096329 22762.0 149.132919 4584.0 157.064758 5028.0 157.101471 21733.0 158.072708 19696.0 159.080307 68389.0 159.116577 36839.0 161.059784 65854.0 161.095947 26443.0 161.133057 21187.0 163.075729 3743.0 163.112564 4621.0 169.100693 5322.0 171.080154 7396.0 171.116852 20876.0 172.087723 6111.0 173.096161 16857.0 173.132278 37555.0 175.112076 13331.0 175.148285 71393.0 177.164459 3535.0 179.107269 14360.0 183.116302 4750.0 185.095993 59700.0 185.13298 21574.0 186.103989 3799.0 187.111877 33014.0 187.147949 51240.0 189.091309 16365.0 189.126923 8026.0 189.163467 30043.0 195.081207 7331.0 196.088303 5022.0 197.096573 20780.0 199.11084 7079.0 199.148483 20056.0 201.128128 4798.0 201.163269 44057.0 203.10759 5097.0 203.143997 4165.0 203.17897 4449.0 209.096329 13852.0 211.112686 7001.0 213.127319 80512.0 213.162643 23345.0 215.142929 36893.0 215.180084 20031.0 217.160187 4339.0 223.109558 11784.0 224.119888 13592.0 225.127777 17677.0 227.142181 13304.0 227.179092 4699.0 231.138885 13318.0 233.153137 4556.0 237.128448 6616.0 238.134262 13938.0 239.143951 8156.0 239.178406 5381.0 241.159042 14234.0 241.195221 6487.0 247.172501 4345.0 252.15181 7711.0 253.159424 7412.0 253.19342 4103.0 255.210968 12965.0 259.170349 4055.0 265.159027 3524.0 267.174957 30166.0 269.190948 3359.0 269.226868 5201.0 281.190674 11890.0 281.225464 5981.0 283.241638 5302.0 309.182617 3822.0 309.218903 26111.0 335.238495 11726.0 354.060028 4382.0 465.334534 4358.0 523.393494 13106.0 541.403748 84262.0 573.425598 21791.0 583.414001 92465.0 601.425537 458793.0 601.524414 28531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124040 PEPMASS=259.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-3-(4-methylphenyl)propanoic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19) INCHIAUX=SJEKEWDPPWCSOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124040 SCANS=21604 54.633499 2930.0 55.054642 28519.0 55.16452 2734.0 57.070221 33168.0 59.049431 11618.0 66.751083 3034.0 67.054672 11324.0 69.070236 39753.0 71.049316 3261.0 71.085831 4734.0 73.065033 3147.0 79.054604 5191.0 81.070297 3946.0 83.049232 6772.0 83.085663 14007.0 88.485764 2605.0 91.054153 14454.0 93.070007 11816.0 95.085617 26532.0 101.059883 4579.0 104.299187 3915.0 105.069633 69034.0 107.084976 4994.0 115.054031 16590.0 117.069527 40100.0 119.049271 3730.0 119.085442 32716.0 121.064697 29009.0 128.061676 36725.0 129.069534 52910.0 131.085266 76380.0 133.101181 25189.0 141.069763 16714.0 142.077469 131174.0 143.085266 373878.0 144.093094 10697.0 145.064438 97755.0 145.100693 27845.0 147.080139 98718.0 152.061981 12423.0 153.069824 4152.0 155.085236 50790.0 156.093048 296643.0 157.100861 562047.0 158.108582 10888.0 159.07988 26607.0 159.116516 58969.0 161.095596 6346.0 165.069641 6838.0 166.077454 11074.0 167.085312 68134.0 168.093018 3898.0 169.100769 44995.0 170.108627 295990.0 171.082443 38398.0 171.116455 1196788.0 173.095444 5838.0 173.132507 30864.0 179.085449 13580.0 180.093231 6519.0 181.1008 37661.0 183.116409 17866.0 184.124435 66114.0 185.095703 39090.0 185.131531 14593.0 189.090393 10804.0 193.100266 21489.0 194.108841 10699.0 195.116318 17402.0 197.132431 14977.0 199.14772 1187575.0 203.106293 41827.0 208.124069 15900.0 209.439713 5987.0 209.459442 4015.0 213.163559 59591.0 217.085602 3529.0 217.122711 21200.0 217.157669 31357.0 223.147552 46799.0 241.158112 127878.0 259.168518 262732.0 276.047211 2614.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124041 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-3-(4-methylphenyl)propanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19) INCHIAUX=SJEKEWDPPWCSOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124041 SCANS=21605 55.054649 18617.0 55.15089 2520.0 57.070202 27114.0 67.054443 4282.0 69.070152 55353.0 79.0541 2613.0 82.402687 2802.0 83.085663 3131.0 84.959869 2698.0 87.347237 2800.0 91.053879 3343.0 93.069489 5131.0 95.085403 14913.0 101.086243 2690.0 105.069733 63476.0 109.515938 2466.0 115.054123 3436.0 117.069649 20232.0 119.085419 27896.0 121.064743 12255.0 128.061798 17355.0 129.069672 29367.0 131.085236 110212.0 133.100937 4123.0 136.218216 2766.0 141.069794 4781.0 142.077271 62292.0 143.085327 325880.0 144.092621 3449.0 145.064606 67347.0 145.100937 24103.0 147.067215 4016.0 147.0802 99956.0 152.061081 3094.0 155.085144 21697.0 156.093048 117599.0 157.100861 380896.0 158.109131 6377.0 159.080261 13208.0 159.116623 16082.0 166.076859 5160.0 167.085297 40901.0 169.100693 20444.0 170.108749 89680.0 171.082703 22237.0 171.11647 647132.0 173.096512 4341.0 173.132111 214697.0 179.085831 3854.0 180.093185 5347.0 181.100662 28759.0 183.116394 12850.0 184.124191 21923.0 185.095688 27143.0 185.133301 5288.0 193.100723 5374.0 194.108582 6186.0 195.115814 12175.0 197.13208 10609.0 199.14772 534194.0 203.106522 17796.0 208.125046 10079.0 213.163239 47725.0 217.123138 4979.0 217.158203 276908.0 223.147903 24449.0 241.158035 108488.0 259.168579 367432.0 277.139832 5721.0 277.178772 5204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124042 PEPMASS=275.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-3-(4-methylphenyl)propanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19) INCHIAUX=SJEKEWDPPWCSOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124042 SCANS=21606 54.55513 2088.0 54.70739 1950.0 68.995323 21378.0 70.025047 2131.0 72.475197 2129.0 92.386772 3184.0 92.995552 142775.0 93.331284 2152.0 108.990723 4555.0 114.241257 2193.0 117.070824 15971.0 118.669006 2178.0 130.992355 74069.0 142.992615 3579.0 158.98735 101928.0 174.98233 20159.0 175.613342 2287.0 180.989624 4656.0 206.897888 9969.0 208.984039 12390.0 225.7892 2637.0 254.985962 35311.0 266.177643 2200.0 274.975189 171616.0 275.165161 340246.0 284.993164 2350.0 400.599457 2718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124043 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-3-(4-methylphenyl)propanoic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1 INCHI=InChI=1S/C17H24O3/c1-12-4-6-13(7-5-12)15(10-16(18)19)14-8-9-20-17(2,3)11-14/h4-7,14-15H,8-11H2,1-3H3,(H,18,19) INCHIAUX=SJEKEWDPPWCSOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124043 SCANS=21607 54.90646 2370.0 55.729031 2040.0 58.927929 2738.0 65.967171 2219.0 73.963097 2577.0 76.02459 2149.0 82.987 2257.0 85.909653 2853.0 92.393059 2761.0 92.995369 18075.0 104.301697 3181.0 116.928429 18327.0 166.991486 2938.0 193.889175 3106.0 204.989212 12170.0 208.981384 6359.0 216.988693 3241.0 254.986313 38850.0 275.164734 81576.0 275.198212 4024.0 320.975525 50046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124044 PEPMASS=452.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,7-dimethyl-2,4-dioxo-1,3-dihyd ropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C)nc4n(C)c3=O)c2c1 INCHI=InChI=1S/C23H21N3O7/c1-5-32-14-6-7-17-15(10-14)13(9-18(27)33-17)11-26-21(28)19-16(22(29)31-4)8-12(2)24-20(19)25(3)23(26)30/h6-10H,5,11H2,1-4H3 INCHIAUX=MGKQAKGCWXUAQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124044 SCANS=21608 65.03904 5563.0 71.189407 3518.0 76.257927 3886.0 91.054337 213555.0 92.18074 3193.0 103.054161 55402.0 104.268478 4539.0 114.007469 3226.0 115.054131 18418.0 117.069809 38599.0 119.049088 566098.0 119.085327 17827.0 121.028679 5834.0 128.050369 4146.0 128.061401 4776.0 131.048935 22657.0 133.028656 4198.0 133.039322 4515.0 135.144516 3566.0 136.182053 4178.0 145.06459 86325.0 147.043945 2910950.0 147.0793 74560.0 157.064423 8659.0 158.036652 7028.0 159.067795 24611.0 160.075455 5836.0 165.069901 8507.0 173.059586 1335334.0 174.065933 15658.0 174.091217 152006.0 175.038696 226110.0 175.07518 631612.0 177.065887 33314.0 178.07695 13941.0 179.085495 22022.0 183.04425 6226.0 185.734741 4799.0 186.078079 7101.0 189.101898 4016.0 191.073029 15932.0 193.062622 4307.0 193.089035 7933.0 201.05365 56664.0 202.060867 6473.0 203.070084 359306.0 204.080276 21316.0 205.089508 34972.0 206.095932 56463.0 208.111938 57196.0 217.096985 27353.0 218.05571 46872.0 219.067871 49873.0 220.071594 78709.0 232.071594 7590.0 233.084396 4771.0 234.091064 4849970.0 299.059601 5559.0 318.085876 8194.0 318.575256 5831.0 318.61026 5666.0 320.103333 4866.0 327.586945 4506.0 331.104614 4023.0 335.087769 5002.0 343.544495 4511.0 346.080719 30822.0 348.09491 5250.0 351.082672 6137.0 374.07016 31874.0 374.120453 7787.0 376.12912 14735.0 385.641632 4517.0 402.107483 89835.0 420.118195 2648728.0 424.199341 22896.0 434.185608 45605.0 438.128632 203806.0 452.1427 685458.0 480.170349 5896.0 564.967407 4534.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124045 PEPMASS=474.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1,7-dimethyl-2,4-dioxo-1,3-dihyd ropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C)nc4n(C)c3=O)c2c1 INCHI=InChI=1S/C23H21N3O7/c1-5-32-14-6-7-17-15(10-14)13(9-18(27)33-17)11-26-21(28)19-16(22(29)31-4)8-12(2)24-20(19)25(3)23(26)30/h6-10H,5,11H2,1-4H3 INCHIAUX=MGKQAKGCWXUAQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124045 SCANS=21609 70.716873 2860.0 72.756752 2721.0 82.383904 3550.0 119.085457 3203.0 220.11142 4580.0 230.037445 4837.0 244.05426 12567.0 313.075928 16610.0 459.154602 6935.0 474.122467 1192607.0 474.179321 1833335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124046 PEPMASS=209.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-kynurenine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124046 SCANS=21610 57.057579 43277.0 71.013527 49730.0 71.076607 37161.0 73.951332 45981.0 74.024277 2175850.0 82.393929 51667.0 85.479561 45875.0 88.039719 162404.0 91.054901 334500.0 92.050194 85909.0 94.065628 7613348.0 99.008141 1114131.0 104.049843 677559.0 118.065331 3058677.0 120.044563 3040019.0 120.054207 94716.0 122.061546 53860.0 128.049728 55437.0 132.044449 1393793.0 136.075653 2724637.0 136.205887 52282.0 146.060013 6323494.0 149.795166 47505.0 150.054977 1255711.0 163.086807 693157.0 164.070633 402184.0 170.435028 46182.0 170.563248 45851.0 174.054916 2169648.0 185.927856 63854.0 192.065353 4135236.0 203.938721 260482.0 209.091278 326471.0 226.953568 66670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124047 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-kynurenine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124047 SCANS=21611 72.008751 52851.0 75.002823 4353.0 78.413109 2383.0 79.074783 2106.0 88.606354 2219.0 92.050308 23036.0 106.387817 2097.0 116.050812 17182.0 118.066261 80383.0 118.992973 15120.0 128.050537 63011.0 128.060638 3385.0 131.03775 71871.0 134.061234 2264.0 136.220123 3039.0 143.481415 2507.0 144.045502 518724.0 146.061172 164107.0 162.982834 15804.0 172.04068 37686.0 190.051178 182046.0 206.973022 5225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124048 PEPMASS=454.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-naphthylethyl)benzo[g]indole-3-carboxyl ate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCc2cccc3ccccc23)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C29H27NO4/c1-19-27(29(32)34-17-16-33-2)25-18-26(31)23-12-5-6-13-24(23)28(25)30(19)15-14-21-10-7-9-20-8-3-4-11-22(20)21/h3-13,18,31H,14-17H2,1-2H3 INCHIAUX=HIIODBURDSBNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124048 SCANS=21612 63.873951 2903.0 66.733597 3818.0 92.36412 3974.0 104.271927 3550.0 112.927834 2759.0 115.054192 30752.0 124.579178 3693.0 127.054527 3906.0 128.062424 6456.0 129.069733 36331.0 146.096268 5504.0 153.069778 203705.0 154.077484 80768.0 155.085403 3054670.0 179.229065 3725.0 190.943268 3226.0 210.091034 5592.0 224.069763 5767.0 236.070511 27377.0 237.076813 5386.0 250.084625 10348.0 255.083221 7054.0 277.910156 2966.0 312.12326 4662.0 378.148132 1518989.0 379.992065 3073.0 406.049622 3375.0 429.15094 3187.0 454.133698 6268.0 454.196564 30392.0 454.263702 4085.0 538.424988 3727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124049 PEPMASS=476.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-naphthylethyl)benzo[g]indole-3-carboxyl ate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCc2cccc3ccccc23)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C29H27NO4/c1-19-27(29(32)34-17-16-33-2)25-18-26(31)23-12-5-6-13-24(23)28(25)30(19)15-14-21-10-7-9-20-8-3-4-11-22(20)21/h3-13,18,31H,14-17H2,1-2H3 INCHIAUX=HIIODBURDSBNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124049 SCANS=21613 51.356281 2951.0 52.858669 3104.0 60.531971 3708.0 82.387093 2665.0 97.123009 2870.0 120.313637 2745.0 155.084915 5931.0 221.866074 2910.0 379.770264 3355.0 476.182678 4182308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124050 PEPMASS=452.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-naphthylethyl)benzo[g]indole-3-carboxyl ate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCc2cccc3ccccc23)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C29H27NO4/c1-19-27(29(32)34-17-16-33-2)25-18-26(31)23-12-5-6-13-24(23)28(25)30(19)15-14-21-10-7-9-20-8-3-4-11-22(20)21/h3-13,18,31H,14-17H2,1-2H3 INCHIAUX=HIIODBURDSBNNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124050 SCANS=21614 66.748047 2848.0 82.608032 2656.0 83.107758 2170.0 85.859299 2503.0 92.382874 2795.0 112.985573 19266.0 118.295609 2465.0 136.224106 2824.0 174.65062 2608.0 194.061218 58817.0 195.068314 19736.0 204.185059 2563.0 210.055756 3324.0 212.072296 3955.0 213.22168 2727.0 222.056335 11319.0 223.064255 5862.0 238.0513 24424.0 239.059021 12428.0 248.961334 4300.0 266.082672 11157.0 297.100464 171108.0 417.5784 2484.0 451.983856 2918.0 452.186798 88898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124051 PEPMASS=449.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=k-Strophanthidin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-VJHNTTCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124051 SCANS=21615 57.034081 4137.0 67.897469 2585.0 73.690269 2298.0 73.963211 2513.0 76.898804 2274.0 95.050179 4326.0 97.030197 2990.0 104.300758 2645.0 107.520576 2338.0 118.668793 2436.0 129.02861 2833.0 135.081665 14178.0 152.553848 2768.0 193.8452 2412.0 194.898636 2468.0 203.143997 2883.0 245.153564 2703.0 285.185669 3233.0 315.196899 10818.0 329.175873 51058.0 341.176025 14869.0 347.185852 5136.0 357.206543 5585.0 359.186127 29215.0 385.201996 5885.0 403.211975 190841.0 417.191925 4206.0 419.255524 3074.0 419.962097 3104.0 449.216278 26038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124052 PEPMASS=405.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=k-Strophanthidin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-VJHNTTCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124052 SCANS=21616 53.03899 3747.0 55.05489 5015.0 56.333118 2695.0 66.747932 2668.0 67.054626 40123.0 69.033974 3301.0 69.070213 4746.0 79.054466 42959.0 81.070107 37431.0 85.028687 2445.0 91.054359 85570.0 93.069977 55544.0 95.049179 17658.0 95.085808 28123.0 97.064781 10879.0 105.069946 60320.0 107.048988 15513.0 107.085609 30452.0 109.064819 53545.0 109.100479 3651.0 111.044373 4657.0 111.080162 3665.0 115.053932 11008.0 117.07 49143.0 119.085648 61652.0 121.064522 10851.0 121.10099 15086.0 123.080238 4999.0 125.059723 274690.0 128.061722 5139.0 129.069885 53356.0 130.077667 4977.0 131.085602 75179.0 133.064697 5999.0 133.101349 26920.0 135.044693 3587.0 135.080109 17533.0 137.059814 5234.0 137.095978 3895.0 141.069962 26853.0 142.07753 13917.0 143.085434 63924.0 145.101105 85840.0 147.080429 5153.0 147.11673 15626.0 153.05452 113182.0 153.068924 4266.0 153.09082 3259.0 155.070068 67437.0 155.085403 42452.0 156.093079 3075.0 157.101425 40702.0 159.080658 32507.0 159.116837 29421.0 161.095963 17024.0 163.110916 2979.0 165.069031 3320.0 166.077957 4822.0 167.071091 6005.0 167.08577 15261.0 168.09404 3635.0 169.101364 52456.0 170.726044 2795.0 171.116684 71027.0 172.124313 4452.0 173.095535 12920.0 173.132477 15338.0 175.111649 6372.0 175.148575 14051.0 177.090866 3099.0 179.085846 11132.0 180.092575 3928.0 181.101471 29788.0 183.116653 28563.0 185.095886 13964.0 185.132126 38899.0 186.140305 3495.0 187.111267 6412.0 187.147919 60381.0 189.128021 4521.0 192.093033 3435.0 193.101044 12376.0 195.117371 25494.0 196.124878 5768.0 197.132263 23944.0 199.11293 6591.0 199.147903 16477.0 201.128189 3711.0 201.163651 12939.0 203.106796 4166.0 205.101608 4799.0 207.116409 11436.0 208.288666 15799.0 209.132294 15063.0 211.11232 3889.0 211.148148 26996.0 213.127686 4197.0 215.14296 4962.0 217.100967 3686.0 217.122604 6615.0 220.123688 3350.0 221.131653 14541.0 223.146942 5805.0 227.105865 5897.0 227.143158 5080.0 235.148132 11392.0 239.178909 4566.0 249.162369 6311.0 259.147003 4816.0 261.16391 3236.0 263.078796 2876.0 263.178741 16909.0 277.162201 3474.0 277.19458 18058.0 287.17749 10608.0 295.205536 5105.0 305.191193 19953.0 305.888611 2930.0 307.203583 5340.0 313.212036 3088.0 323.199951 152098.0 323.243469 5384.0 325.216797 29799.0 333.183838 31389.0 339.195953 3795.0 341.21051 123918.0 351.194916 171742.0 359.221283 63935.0 369.205353 122755.0 386.964417 2756.0 387.215607 11289.0 405.239746 14935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124053 PEPMASS=427.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=k-Strophanthidin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-VJHNTTCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124053 SCANS=21617 104.288193 4239.0 136.212982 2879.0 137.136887 2944.0 137.48848 2683.0 198.845459 2728.0 244.172775 2856.0 337.009521 3375.0 427.208527 2414878.0 445.219208 171497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124054 PEPMASS=439.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=k-Strophanthidin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1 INCHI=InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3/t15-,16?,17?,18?,20+,21-,22-,23-/m0/s1 INCHIAUX=ODJLBQGVINUMMR-VJHNTTCYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124054 SCANS=21618 50.54517 2437.0 50.72826 2343.0 70.452461 2371.0 71.639221 2640.0 86.271172 2258.0 104.71125 2184.0 154.701019 2318.0 208.339447 10616.0 439.189636 36785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124055 PEPMASS=410.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-bromo-2-oxo-1,3,4-trihydrobenzo[h]quinolin-4-yl)benzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2CC(O)=Nc3c2cc(Br)c2ccccc32)cc1 INCHI=InChI=1S/C21H16BrNO3/c1-26-21(25)13-8-6-12(7-9-13)16-11-19(24)23-20-15-5-3-2-4-14(15)18(22)10-17(16)20/h2-10,16H,11H2,1H3,(H,23,24) INCHIAUX=JNZHJNVULVZWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124055 SCANS=21619 54.984901 2787.0 58.149899 3099.0 58.790932 2949.0 66.047043 6901.0 78.52504 2993.0 89.038643 5747.0 90.046478 5336.0 91.054192 19488.0 92.376198 3500.0 105.033546 12510.0 105.158684 2975.0 140.049393 4531.0 141.057159 24917.0 145.064865 6078.0 156.04509 21560.0 167.072876 147153.0 168.080673 5940.0 169.051956 22813.0 177.057312 28901.0 182.059738 4330.0 184.038773 5234.0 192.964798 17023.0 195.067764 788295.0 196.07576 43588.0 199.663818 2967.0 208.745697 5015.0 208.763336 4012.0 215.084457 3373.0 219.975464 69531.0 220.982727 30506.0 226.075882 3108.0 228.081284 14340.0 229.086395 28405.0 230.095963 77257.0 241.088501 6337.0 242.095947 74586.0 243.104004 221370.0 244.111969 18961.0 244.98291 3376.0 246.091217 13606.0 247.969971 128488.0 253.088745 34611.0 254.096329 35382.0 255.10405 3942.0 255.974106 27375.0 256.075775 11728.0 257.08316 31836.0 258.091705 5491.0 259.970306 350826.0 261.077271 4711.0 266.962952 3646.0 270.09079 66243.0 271.098755 146262.0 272.106293 34758.0 272.978333 23509.0 273.985779 614327.0 274.08551 51572.0 275.094116 28952.0 288.100983 78284.0 289.109711 12850.0 302.115692 16158.0 303.088593 34393.0 303.122314 4881.0 303.186218 3938.0 306.003204 3464.0 306.997955 16130.0 308.006378 157898.0 309.014252 11720.0 321.014435 12546.0 322.0224 80493.0 323.027435 3969.0 330.112091 15254.0 331.120605 29842.0 332.007141 15349.0 334.993713 6316.0 336.002411 14061.0 338.987793 57646.0 350.017059 132113.0 351.026642 4013.0 351.996307 4945.0 353.004364 30577.0 354.011383 46593.0 363.997101 3652.0 368.027985 79852.0 378.011932 1312037.0 382.006378 114819.0 382.059143 5955.0 396.019043 3879.0 410.038025 549556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124056 PEPMASS=408.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(6-bromo-2-oxo-1,3,4-trihydrobenzo[h]quinolin-4-yl)benzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2CC(O)=Nc3c2cc(Br)c2ccccc32)cc1 INCHI=InChI=1S/C21H16BrNO3/c1-26-21(25)13-8-6-12(7-9-13)16-11-19(24)23-20-15-5-3-2-4-14(15)18(22)10-17(16)20/h2-10,16H,11H2,1H3,(H,23,24) INCHIAUX=JNZHJNVULVZWRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124056 SCANS=21620 78.918663 592753.0 80.916817 4855.0 85.819191 2286.0 121.029358 3997.0 136.503189 2440.0 160.237 2646.0 192.647278 2339.0 217.21109 2598.0 235.321075 2604.0 271.972717 11816.0 285.147369 2674.0 328.097229 5514.0 385.261444 2973.0 408.024567 457267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124057 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quercetrin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-XIMSSLRFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124057 SCANS=21621 80.866074 2357.0 83.014091 3163.0 107.013184 3340.0 119.00132 2418.0 121.029419 3559.0 146.961395 41054.0 151.003738 25726.0 151.230347 2871.0 157.992859 2596.0 163.003494 4874.0 174.95636 48033.0 178.998611 9508.0 185.422607 2419.0 227.035767 10060.0 242.943466 31261.0 243.030151 14061.0 254.020645 2725.0 255.029953 50997.0 271.024658 84275.0 283.02597 3182.0 284.032898 3130.0 300.027344 108336.0 301.034973 64212.0 310.930389 2762.0 392.841736 2701.0 423.55603 2701.0 447.022156 5116.0 447.093658 151457.0 447.164185 9950.0 640.21991 2515.0 642.456299 2833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124058 PEPMASS=507.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quercetrin CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-XIMSSLRFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124058 SCANS=21622 50.05167 2338.0 54.73555 2651.0 79.621017 2683.0 82.414238 2413.0 83.012581 2510.0 85.074203 2394.0 91.802292 2516.0 92.397797 2822.0 97.595947 2601.0 140.055359 2873.0 151.003311 5593.0 158.218475 2800.0 202.027374 3651.0 213.019501 10827.0 214.026413 4323.0 215.035309 3158.0 227.034576 3016.0 230.022125 23203.0 241.014557 55572.0 242.022003 145051.0 243.029251 20357.0 257.009949 6294.0 257.044861 3973.0 258.016998 147430.0 258.048096 5481.0 259.024109 3535.0 269.009155 22217.0 270.016998 64988.0 271.024414 18648.0 272.032135 35139.0 273.04071 90894.0 274.012421 4114.0 286.012024 93860.0 287.018951 11634.0 287.05603 29198.0 299.017395 2914.0 300.028381 16000.0 301.03537 95020.0 314.005981 4722.0 315.013489 21038.0 315.053314 11776.0 316.059875 6042.0 318.039093 2869.0 329.030182 55239.0 330.038727 6170.0 344.053925 57862.0 345.062897 33089.0 361.330811 2943.0 387.070618 3015.0 398.665802 2798.0 447.090515 11116.0 507.114258 466967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124059 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quercetrin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-XIMSSLRFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124059 SCANS=21623 57.03405 32491.0 59.012909 2395.0 71.049522 228526.0 73.0289 3209.0 75.044151 4113.0 77.413857 2379.0 83.049461 3981.0 85.028618 211727.0 89.874802 2508.0 111.007713 5362.0 121.02816 5862.0 126.421013 2705.0 129.054581 53173.0 137.023529 24444.0 144.658737 2699.0 147.065109 6072.0 153.017853 28971.0 165.017944 16744.0 183.028809 11283.0 201.054276 11290.0 208.260193 6141.0 215.141022 2520.0 229.049576 40612.0 247.061111 2792.0 257.044189 29804.0 268.641357 2810.0 274.047302 5558.0 285.038696 10251.0 287.055237 5169.0 303.049469 606999.0 345.058929 5977.0 413.084595 4179.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124060 PEPMASS=471.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quercetrin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O INCHI=InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21-/m0/s1 INCHIAUX=OXGUCUVFOIWWQJ-XIMSSLRFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124060 SCANS=21624 57.03392 4866.0 58.260262 2368.0 71.049477 22354.0 82.408363 3043.0 85.028633 20921.0 104.299347 3145.0 107.025391 2868.0 151.992508 2647.0 166.748749 2981.0 169.032364 3385.0 169.046951 100242.0 194.154312 2741.0 235.931808 2623.0 325.031433 573379.0 343.040741 6105.0 366.058929 6032.0 471.089478 365466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124061 PEPMASS=412.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]p yran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H15Cl2NO6/c1-2-25-18(24)14-13(10-4-3-8(19)5-11(10)20)16-15(27-17(14)21)12(23)6-9(7-22)26-16/h3-6,13,22H,2,7,21H2,1H3 INCHIAUX=SOXHRQURNPRMDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124061 SCANS=21625 55.018219 18191.0 67.018204 42120.0 68.026047 4206.0 68.997414 6543.0 69.547997 2926.0 95.013031 13362.0 101.023117 3989.0 104.27523 4238.0 115.053787 7311.0 124.015213 5752.0 125.014969 7685.0 128.061752 17875.0 129.091644 3242.0 136.192917 4153.0 143.034073 6944.0 144.056488 6918.0 153.010315 5334.0 154.988861 3594.0 158.975784 4140.0 163.030594 6588.0 165.010071 39473.0 166.989288 23105.0 170.976013 5990.0 171.043747 6760.0 172.954987 37251.0 179.025482 12438.0 181.005157 12998.0 182.975845 13923.0 184.051804 20330.0 186.023117 5083.0 189.01004 5564.0 191.026001 24613.0 193.004929 96170.0 195.971939 4723.0 197.987015 12869.0 198.971237 18193.0 201.035126 4864.0 202.017517 4116.0 205.004608 17535.0 207.020508 161083.0 207.971481 13358.0 208.992142 13797.0 213.982544 6048.0 218.013306 29479.0 219.020477 25690.0 221.692123 3068.0 223.966965 5745.0 225.504639 3556.0 230.056854 24919.0 234.007599 16814.0 235.01532 314102.0 247.015701 61313.0 249.983276 3784.0 256.017334 15476.0 257.023193 5335.0 262.001953 14655.0 263.010193 2992124.0 263.986084 6897.0 264.01828 310013.0 265.025818 333114.0 266.998535 4981.0 271.974487 6037.0 275.007202 4217.0 278.044403 5023.0 285.018311 4667.0 286.026794 15076.0 289.984344 19081.0 291.992371 7744.0 294.992157 28110.0 298.986603 69405.0 299.994659 69433.0 302.02005 21831.0 310.988159 11972.0 319.98703 12648.0 322.987061 5306.0 330.014191 23941.0 335.983459 12643.0 337.997192 20700.0 338.980255 55158.0 347.981903 23606.0 365.992432 1077188.0 367.01358 77660.0 382.997375 5487.0 384.003357 7742.0 394.025665 5493.0 395.00943 6250.0 412.03421 1028096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124062 PEPMASS=410.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2,4-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]p yran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl INCHI=InChI=1S/C18H15Cl2NO6/c1-2-25-18(24)14-13(10-4-3-8(19)5-11(10)20)16-15(27-17(14)21)12(23)6-9(7-22)26-16/h3-6,13,22H,2,7,21H2,1H3 INCHIAUX=SOXHRQURNPRMDQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124062 SCANS=21626 65.998177 513546.0 70.384163 2467.0 76.916389 2925.0 82.399887 3195.0 84.00882 3344.0 103.704727 2638.0 112.040482 490510.0 141.019363 35916.0 170.628967 2867.0 194.019287 2496.0 209.00708 2764.0 305.984802 3327.0 326.328705 3006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124063 PEPMASS=440.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-6-8-14(9-7-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-5-3-4-15(22)13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=GFPNGICCJQBMAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124063 SCANS=21627 52.729221 3265.0 54.20636 3114.0 118.065231 5671.0 120.044151 14879.0 127.870522 3447.0 130.065002 47852.0 131.073105 4798.0 135.026611 4624.0 145.076187 17720.0 146.083466 4274.0 148.075653 14201.0 150.037155 17091.0 156.066223 3799.0 157.075867 19626.0 157.958313 4222.0 158.060226 25649.0 158.083984 8188.0 159.067993 16159.0 162.036972 237969.0 164.05278 25945.0 169.075974 21013.0 172.086594 78467.0 174.037384 7719.0 175.031723 25808.0 184.086243 28500.0 185.071732 5594.0 185.094864 15676.0 188.070908 6863.0 189.047806 226968.0 190.031799 265274.0 193.042755 112322.0 198.065567 20863.0 202.042786 55634.0 207.05957 4568.0 211.073654 14417.0 212.081589 788167.0 213.089432 80950.0 216.058487 154918.0 217.042786 27184.0 226.045059 4617.0 228.056686 6101.0 230.037872 400628.0 237.07666 27381.0 238.084625 80955.0 239.091095 6349.0 244.053497 2378419.0 246.070236 4159.0 253.053894 19822.0 256.040619 13024.0 257.048492 181134.0 262.063995 66562.0 271.06424 1279547.0 299.059174 3094428.0 440.093689 69268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124064 PEPMASS=438.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-6-8-14(9-7-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-5-3-4-15(22)13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=GFPNGICCJQBMAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124064 SCANS=21628 57.975262 163593.0 60.44812 2990.0 60.642811 3011.0 65.01413 178866.0 65.998154 98229.0 68.013657 13195.0 73.963928 3112.0 83.754143 2715.0 92.025223 88708.0 92.380058 4006.0 93.008949 6087.0 95.978607 6106.0 96.986389 15585.0 99.98558 5033.0 123.997513 4902.0 129.357986 3338.0 130.067062 3326.0 131.061356 13738.0 131.876053 3390.0 135.031708 5769.0 139.820099 3474.0 155.061356 968572.0 156.056351 17883.0 157.982391 4169.0 165.022232 3888.0 176.017349 174371.0 177.022125 6095.0 179.01416 86445.0 182.072205 48201.0 183.998856 6014.0 187.033264 106171.0 197.059341 66587.0 198.067856 30483.0 201.189621 2969.0 211.994095 359017.0 214.04425 35267.0 223.061783 4577.0 225.078003 630379.0 228.023849 34906.0 228.059418 4626.0 230.039001 17907.0 236.069412 25398.0 237.078506 6133.0 238.568039 2931.0 241.072952 59691.0 246.029404 3792.0 255.0345 263177.0 256.042206 322228.0 257.05011 640337.0 269.050659 36885.0 271.065735 112093.0 297.044952 104737.0 321.091858 5980.0 330.838074 2864.0 333.509674 2981.0 364.096863 125548.0 395.07135 3667.0 405.532532 3543.0 438.079773 529938.0 451.801025 3316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124065 PEPMASS=462.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-6-8-14(9-7-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-5-3-4-15(22)13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=GFPNGICCJQBMAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124065 SCANS=21629 66.007812 2815.0 73.026016 3016.0 92.368446 3778.0 104.273178 4188.0 116.240707 2776.0 120.261009 2762.0 173.588684 2645.0 217.475037 3067.0 244.052078 11909.0 249.073715 5495.0 252.067017 3413.0 257.763794 3275.0 271.065247 3367.0 279.030548 106987.0 280.039276 20908.0 307.844666 3068.0 307.984436 3475.0 321.041779 5287.0 333.031616 3672.0 350.624603 3322.0 393.53244 3292.0 461.56662 49169.0 462.075134 3762542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124066 PEPMASS=406.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(3-hydroxy-4-methoxy-5-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3 -carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(O)cc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1[N+](=O)[O-] INCHI=InChI=1S/C20H13N3O7/c1-28-18-12(23(26)27)6-9(7-13(18)24)15-11(8-21)19(22)30-17-10-4-2-3-5-14(10)29-20(25)16(15)17/h2-7,15,24H,22H2,1H3 INCHIAUX=TZESVTWNFDGIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124066 SCANS=21630 56.19762 5452.0 64.876747 8823.0 64.977028 13983.0 65.014038 10810509.0 65.0494 10616.0 65.052528 6343.0 65.151848 9527.0 65.997963 53241.0 74.662033 6405.0 92.013817 10133.0 103.018944 14399.0 105.021561 36504.0 105.925858 5571.0 116.013893 39764.0 117.009323 11371.0 117.033768 6079.0 120.008858 10582.0 131.013702 12258.0 132.009186 10834.0 133.01683 34714.0 138.191956 6543.0 145.029343 24613.0 147.008255 15290.0 153.005692 12458.0 158.021194 7847.0 160.003403 6795.0 161.023972 15175.0 166.014633 29918.0 167.049683 22487.0 168.045654 9337.0 169.029419 11210.0 169.065155 6572.0 170.037216 12854.0 177.006195 220827.0 180.045013 25028.0 183.045319 8929.0 185.023911 63783.0 189.01918 9299.0 192.04541 62024.0 195.045746 100551.0 197.02417 27853.0 197.060852 11534.0 198.032059 200075.0 201.019165 59789.0 203.993683 31588.0 205.001236 477597.0 207.045029 531609.0 208.040054 3246009.0 208.409897 22105.0 208.430618 12630.0 209.023788 12885.0 211.040131 36121.0 212.035324 50528.0 213.019913 14377.0 213.055176 39047.0 220.024551 697762.0 221.047165 87301.0 223.039764 258545.0 224.036301 12851.0 225.019211 52972.0 226.027588 9055.0 235.039734 1502245.0 236.035019 283209.0 237.028 40679.0 237.055878 31867.0 238.029633 7239.0 239.034225 121822.0 250.026794 28239.0 251.034653 145194.0 252.029282 13250.0 253.039413 33330.0 264.029266 95492.0 265.05069 34918.0 267.029633 41647.0 269.032806 66277.0 279.029236 72483.0 280.02475 575134.0 282.054657 6952.0 295.02298 10765.0 297.027557 4312804.0 298.378387 7813.0 308.019287 122332.0 310.04776 8049.0 325.022522 1538748.0 326.029236 10912.0 338.406158 9230.0 340.046112 11984514.0 341.695984 8792.0 406.068573 81744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124067 PEPMASS=350.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ampicillin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N=C(O)C(N)c3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9?,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-UWFZAAFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124067 SCANS=21631 53.0392 8185.0 55.054859 15211.0 57.0453 5383.0 58.065491 4994.0 58.995399 44936.0 58.998131 3049.0 59.04969 28417.0 59.966949 4972.0 62.006359 5760.0 62.476521 3022.0 65.03875 3344.0 69.045013 35100.0 70.029083 13188.0 70.065514 323703.0 71.049622 13701.0 71.073441 12555.0 72.08123 36961.0 74.006332 23475.0 75.026642 128246.0 78.351387 3646.0 79.054482 117767.0 80.057823 4668.0 82.065178 26644.0 82.406143 3917.0 83.049347 5873.0 84.081108 3121.0 85.010979 28675.0 85.039948 16365.0 87.026497 904984.0 88.029747 7235.0 89.017151 6745.0 89.042473 28261.0 91.054367 249109.0 92.058182 3959.0 94.065117 36539.0 95.023788 7285.0 95.072983 15233.0 97.039833 3478.0 97.076263 7286.0 98.060204 24839.0 99.026459 12220.0 99.044052 14145.0 100.021202 2936.0 100.039528 13121.0 101.059479 6296.0 102.001007 4754.0 102.037064 3178.0 103.05442 4838.0 104.052643 5693.0 105.037277 24277.0 106.065132 1955393.0 107.048798 5673.0 107.060669 7155.0 107.068123 53410.0 109.076134 21691.0 110.06041 12555.0 111.026703 4459.0 111.091873 14546.0 112.076187 4067.0 113.034843 51760.0 114.037231 1393413.0 115.02124 142658.0 115.040337 15455.0 116.050873 5725.0 116.070534 103031.0 118.065048 262649.0 119.048897 3367.0 119.069557 4990.0 120.081123 25759.0 121.010918 6630.0 123.026588 30855.0 126.037567 36651.0 128.052963 67771.0 129.996017 6092.0 130.065125 86102.0 131.820084 3355.0 132.044388 38370.0 132.080963 20980.0 133.031784 64068.0 133.264175 3586.0 134.060196 29684.0 137.070877 14045.0 138.055374 4762.0 139.086487 21086.0 141.047729 4440.0 141.065857 3857.0 142.032089 49350.0 142.065674 4300.0 143.063873 36411.0 145.076065 82854.0 146.059998 233290.0 147.064407 3607.0 147.091675 14340.0 150.058777 7395.0 151.086441 14767.0 153.065613 16202.0 154.031845 30575.0 155.061127 4878.0 155.081268 5302.0 156.046494 7994.0 156.067871 15136.0 157.07605 99403.0 158.059982 67117.0 160.042679 2145920.0 161.046112 54176.0 161.070618 12611.0 162.036911 16942.0 163.086411 149949.0 164.070999 4921.0 165.066254 21154.0 169.075439 24393.0 170.026917 4512.0 170.059769 3855.0 171.058136 20954.0 171.09166 7805.0 172.022339 5455.0 172.042679 24956.0 173.070877 315106.0 174.037582 7776.0 174.05571 67793.0 174.074234 12649.0 175.086304 28387.0 181.042709 7422.0 182.027023 4915.0 182.232971 3947.0 183.055237 13975.0 183.075638 4006.0 185.070724 82330.0 186.054794 5215.0 187.052826 23288.0 187.087372 4804.0 189.050354 6791.0 189.068756 36080.0 190.032471 17488.0 190.096771 5287.0 191.081497 137420.0 192.084076 4867.0 194.09671 7638.0 195.056107 5355.0 197.106903 4460.0 199.053802 14089.0 200.037186 47503.0 200.056885 11841.0 200.079681 3838.0 201.06572 316589.0 202.069214 16353.0 202.098343 5995.0 203.081406 22651.0 204.085785 3530.0 208.107956 185227.0 209.107452 12088.0 210.022369 5703.0 213.065887 155129.0 214.070099 18779.0 214.095795 4644.0 215.081268 31107.0 216.082809 5269.0 217.041595 14482.0 217.063934 194374.0 218.027161 56085.0 218.066803 5736.0 218.091248 12258.0 222.093109 5163.0 222.569397 4166.0 225.102539 5426.0 227.117813 6254.0 233.107162 3746.0 240.03566 4900.0 241.06012 27372.0 242.061722 4781.0 243.114029 5006.0 245.058502 14074.0 248.102753 38387.0 253.096069 6269.0 255.112839 32650.0 259.070404 182478.0 260.073822 7708.0 261.102112 4922.0 267.078369 7821.0 269.078033 7250.0 270.086151 5863.0 275.19931 3873.0 279.115753 12288.0 287.084076 60737.0 289.099091 37213.0 296.139496 20243.0 299.101227 13880.0 304.604523 3983.0 305.093201 25620.0 306.064423 28156.0 306.124359 6139.0 306.567078 13243.0 307.108948 8064.0 308.139618 7439.0 318.602814 3598.0 321.139801 3711.0 322.11908 8105.0 324.132935 25446.0 327.112854 23735.0 327.607574 7888.0 333.089783 671168.0 334.088257 35433.0 341.604187 7011.0 350.11673 101809.0 350.194672 4873.0 350.617798 5084.0 353.160339 15800.0 363.146057 4414.0 364.127258 24779.0 365.138184 4008.0 367.144043 19848.0 376.09494 6694.0 381.154297 19724.0 407.140625 26347.0 408.164612 15272.0 425.129089 5717.0 434.148956 13394.0 438.148438 5548.0 523.168091 5326.0 540.191895 22029.0 567.205444 7256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124068 PEPMASS=697.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ampicillin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N=C(O)C(N)c3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9?,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-UWFZAAFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124068 SCANS=21632 51.164371 3281.0 52.934441 2758.0 66.759331 3410.0 75.628906 3162.0 82.017159 42373.0 82.418121 4513.0 83.343399 3226.0 92.402946 3538.0 93.045807 3227.0 93.260178 3281.0 102.035271 15647.0 104.050499 22065.0 109.07737 7768.0 111.019974 5659.0 116.051262 3727.0 117.034714 7385.0 118.02961 5064.0 128.054169 7759.0 136.238998 3704.0 137.072067 32533.0 157.053452 7250.0 160.040115 5265.0 161.587631 3021.0 166.108658 3253.0 171.057022 6601.0 173.035126 3785.0 174.043335 26797.0 175.051529 99459.0 189.066879 34979.0 190.587051 3292.0 199.05249 7627.0 200.059906 16310.0 201.066925 7223.0 215.070206 23717.0 215.407379 3516.0 220.691254 4717.0 227.119812 22795.0 233.038483 7674.0 234.460907 3160.0 244.145035 14996.0 270.125 345854.0 287.151917 3316.0 293.234131 3169.0 325.166504 4704.0 332.103668 15063.0 365.197906 3788.0 375.478912 4114.0 379.144135 4240.0 399.186737 49401.0 460.199371 117278.0 472.200409 5250.0 501.225494 6384.0 504.171082 50421.0 538.168823 6363.0 541.257507 499400.0 545.204529 3918.0 575.245483 105600.0 582.147156 21257.0 585.240234 4045.0 619.236084 136172.0 633.578064 3651.0 653.218872 7594.0 697.211609 84584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124069 PEPMASS=699.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ampicillin CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N=C(O)C(N)c3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9?,10-,11+,14-/m1/s1 INCHIAUX=AVKUERGKIZMTKX-UWFZAAFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124069 SCANS=21633 51.249439 3232.0 53.03886 6253.0 54.583401 3175.0 58.995399 14538.0 61.506008 3668.0 62.006432 5194.0 66.752769 3861.0 68.566002 4057.0 69.04512 34455.0 70.065567 82801.0 72.081047 8556.0 74.006104 14681.0 75.026649 126365.0 77.891823 3511.0 79.054512 92938.0 82.0653 8015.0 85.010963 3995.0 86.016273 4043.0 87.020462 9253.0 87.026489 265157.0 89.016907 15162.0 91.054367 256647.0 91.059372 3864.0 94.065361 8418.0 100.039223 8552.0 103.054314 7238.0 104.049767 4684.0 104.300537 4270.0 105.037163 4120.0 106.06514 1593701.0 113.034653 15781.0 114.037216 395974.0 115.02124 58836.0 116.049294 3821.0 116.070427 37325.0 118.055481 9318.0 118.065086 264750.0 120.080811 58349.0 126.037163 31870.0 128.052673 53984.0 130.065155 91104.0 132.04454 19092.0 132.080719 4348.0 133.03215 16234.0 134.060242 15769.0 142.032043 16771.0 143.063721 22918.0 144.047607 5328.0 145.07605 88521.0 146.059998 219305.0 154.032166 53862.0 156.067978 6512.0 157.07608 121163.0 157.089935 6501.0 158.060226 67638.0 160.042618 446588.0 161.071426 7084.0 162.036636 4828.0 163.086548 151910.0 164.070419 22578.0 169.075653 35014.0 170.059677 4246.0 171.058121 4777.0 171.090897 6485.0 172.042374 16667.0 173.070877 261878.0 174.038666 6365.0 174.054733 45983.0 175.086349 9186.0 183.055435 8179.0 185.070831 122750.0 186.055588 4906.0 187.086197 5639.0 189.068573 43382.0 190.097488 8332.0 191.081345 62422.0 199.053696 5957.0 200.037766 92788.0 200.057892 14443.0 201.06572 144994.0 203.081039 25613.0 206.093765 7861.0 208.108185 115900.0 208.129593 7001.0 213.06575 136912.0 214.072952 7920.0 214.097626 6729.0 215.080627 31701.0 216.082733 4075.0 217.041382 12204.0 217.063385 75679.0 218.027039 39422.0 218.092499 16447.0 234.090103 6141.0 241.060837 25800.0 248.102966 113228.0 259.07074 111582.0 279.11438 5047.0 287.083771 29622.0 289.10022 8332.0 296.139862 20643.0 304.110413 4915.0 305.094177 15984.0 306.125122 6432.0 308.138336 3955.0 324.095093 4041.0 324.135803 25919.0 333.089844 469259.0 334.119415 15457.0 336.13562 6151.0 350.115997 111967.0 353.159821 87186.0 363.147797 8075.0 364.128967 88427.0 367.146332 23183.0 376.096588 4838.0 381.155945 112482.0 390.114685 19190.0 391.140106 24331.0 407.137695 245339.0 424.309296 4073.0 512.194153 31363.0 522.186707 41263.0 540.190796 240181.0 566.172058 40915.0 571.227417 5675.0 699.223877 89344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124070 PEPMASS=392.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=s-hexylglutathione CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCSCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124070 SCANS=21634 53.003071 54853.0 55.018478 184425.0 55.054932 226098.0 56.050369 172951.0 57.070591 815641.0 57.678001 48180.0 58.992519 86289.0 58.99572 1906593.0 61.01133 196899.0 67.055 62074.0 72.829643 43998.0 73.011124 302101.0 74.006378 428759.0 74.024529 74655.0 76.022209 1315973.0 76.039886 406824.0 81.070557 376449.0 83.060867 284591.0 83.086227 379587.0 84.045021 3845451.0 84.072327 52279.0 85.101753 440110.0 86.990494 1352383.0 87.026787 196220.0 88.022087 504792.0 91.200882 45866.0 92.368378 51047.0 99.055733 109673.0 100.112457 98832.0 104.522713 49992.0 105.000816 78319.0 112.039467 195604.0 115.057549 100326.0 116.016792 8272793.0 129.066086 467985.0 130.049911 739107.0 143.077164 76559.0 143.088928 1237931.0 144.011429 2415999.0 145.060593 110400.0 160.115509 6304339.0 162.021942 3449561.0 162.037537 103645.0 185.37944 52891.0 189.095291 64320.0 210.860748 58275.0 246.115768 11927107.0 263.142212 2292682.0 317.152588 756151.0 329.153656 245510.0 371.637177 54200.0 374.173401 59516.0 375.160461 85388.0 392.184937 1142155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124071 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=s-hexylglutathione CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCSCC(N=C(O)CCC(N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124071 SCANS=21635 56.488319 20731.0 57.02697 27604.0 58.0294 471036.0 66.034767 30140.0 66.742393 19823.0 72.008911 50725.0 74.024597 691886.0 81.045433 103995.0 82.029716 122139.0 84.045326 37900.0 86.02475 320325.0 87.056343 213048.0 97.040451 109425.0 99.056488 728568.0 99.975113 22820.0 101.072166 159429.0 102.056038 141597.0 109.040642 155842.0 109.077377 27670.0 111.056351 89647.0 112.040207 107029.0 113.035843 20598.0 117.074516 813610.0 123.056007 92612.0 124.040756 35504.0 125.03566 109066.0 127.051239 120577.0 128.035385 1682669.0 135.056702 297219.0 137.071823 29839.0 139.014709 26874.0 141.066666 118537.0 143.046234 2004417.0 145.062241 113916.0 146.045731 173478.0 153.066971 127152.0 166.098969 49174.0 167.045853 35827.0 167.082535 95190.0 168.391266 24660.0 170.033127 23835.0 171.041229 81362.0 179.046066 457032.0 185.056107 50390.0 192.076981 27448.0 197.057281 115920.0 210.08876 500809.0 254.078369 1280396.0 261.127472 205644.0 272.08905 1182593.0 320.736511 21338.0 372.161041 412733.0 390.170746 2669320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124072 PEPMASS=512.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H26BrNO5/c1-4-33-21-13-17(10-18(27)25(21)30)23-22(26(31)32-3)14(2)28-19-11-16(12-20(29)24(19)23)15-8-6-5-7-9-15/h5-10,13,16,23,28,30H,4,11-12H2,1-3H3 INCHIAUX=SMBAHXCBDFRXKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124072 SCANS=21636 56.285179 2846.0 65.423721 2918.0 92.373123 3060.0 104.277588 3862.0 108.080887 4046.0 130.064941 16319.0 131.048721 6732.0 131.072876 18131.0 132.044235 43815.0 134.059525 4093.0 136.075867 4187.0 146.096237 4973.0 149.047012 176729.0 150.595139 3211.0 154.050095 4309.0 158.059738 56589.0 160.027161 2610.0 160.039139 217670.0 164.070465 324120.0 174.091095 5037.0 177.079483 4743.0 186.054642 70832.0 190.086349 41534.0 192.065262 649749.0 194.09552 4941.0 204.064423 3202.0 205.073029 20201.0 218.080414 111348.0 218.101501 4215.0 221.084702 4305.0 236.106888 171314.0 247.075592 3774.0 252.100433 3023.0 254.117249 6391.0 256.935699 3348.0 264.101593 177143.0 266.116669 4473.0 278.117676 12244.0 296.127716 1998034.0 396.608673 2931.0 480.078156 11136.0 512.092468 6421.0 519.653625 3686.0 522.286926 2930.0 537.846558 3734.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124073 PEPMASS=510.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H26BrNO5/c1-4-33-21-13-17(10-18(27)25(21)30)23-22(26(31)32-3)14(2)28-19-11-16(12-20(29)24(19)23)15-8-6-5-7-9-15/h5-10,13,16,23,28,30H,4,11-12H2,1-3H3 INCHIAUX=SMBAHXCBDFRXKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124073 SCANS=21637 78.91861 1393895.0 83.863541 3003.0 110.099487 3173.0 129.581741 2715.0 164.071518 10424.0 185.932205 179368.0 186.940048 115640.0 214.971344 60599.0 216.066498 17203.0 218.096802 6215.0 220.076828 26635.0 224.108292 5241.0 234.092606 40278.0 236.108658 11641.0 238.086807 5067.0 264.066498 6285.0 279.091034 14472.0 294.076416 3594.0 294.113373 81557.0 478.067566 4101.0 510.092163 688274.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124074 PEPMASS=534.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H26BrNO5/c1-4-33-21-13-17(10-18(27)25(21)30)23-22(26(31)32-3)14(2)28-19-11-16(12-20(29)24(19)23)15-8-6-5-7-9-15/h5-10,13,16,23,28,30H,4,11-12H2,1-3H3 INCHIAUX=SMBAHXCBDFRXKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124074 SCANS=21638 71.822884 2774.0 73.945869 3174.0 92.370369 3950.0 104.275398 4915.0 118.639091 2714.0 119.24968 2778.0 142.187881 2649.0 148.471069 2720.0 154.87648 3028.0 195.927811 2776.0 309.304626 2757.0 334.628601 2924.0 534.088196 2195354.0 552.096558 3300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124075 PEPMASS=556.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8- pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H26BrNO5/c1-4-33-21-13-17(10-18(27)25(21)30)23-22(26(31)32-3)14(2)28-19-11-16(12-20(29)24(19)23)15-8-6-5-7-9-15/h5-10,13,16,23,28,30H,4,11-12H2,1-3H3 INCHIAUX=SMBAHXCBDFRXKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124075 SCANS=21639 53.13316 2225.0 66.756218 2258.0 78.918709 59344.0 86.25972 2754.0 92.391434 3062.0 118.674873 3770.0 125.142342 2831.0 185.932358 4216.0 207.627258 2676.0 207.646698 14394.0 224.032333 2699.0 321.015961 2789.0 510.092072 43205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124076 PEPMASS=343.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+)-Usnic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 INCHI=InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,22-24H,1-4H3/t18-/m1/s1 INCHIAUX=ICTZCAHDGHPRQR-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124076 SCANS=21640 52.91724 2411.0 81.292458 2257.0 83.01355 263144.0 92.389763 3078.0 95.050041 2965.0 104.295448 2836.0 109.80983 2516.0 136.089615 2567.0 145.065414 2458.0 171.046143 4674.0 178.90329 2492.0 184.361496 2470.0 187.039154 3250.0 187.07637 9781.0 189.056259 27295.0 203.071259 14975.0 213.056244 5874.0 215.035233 25155.0 215.070847 4668.0 229.05101 20607.0 231.066055 180433.0 255.066132 11524.0 257.045685 33721.0 259.061249 69498.0 269.046631 20440.0 285.040863 11947.0 286.048401 4180.0 299.093048 19227.0 301.072174 10941.0 313.035309 188778.0 324.780121 2536.0 328.058502 194368.0 343.082092 341018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124077 PEPMASS=345.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Usnic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 INCHI=InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,22-24H,1-4H3/t18-/m1/s1 INCHIAUX=ICTZCAHDGHPRQR-GOSISDBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124077 SCANS=21641 55.01823 6343.0 67.018059 6270.0 71.013138 12384.0 73.954987 3470.0 82.401199 3067.0 85.028549 12453.0 92.380951 3239.0 107.048866 2862.0 109.100883 2752.0 111.007797 2549.0 114.513924 2860.0 121.027817 10045.0 121.064568 11169.0 131.08551 11876.0 134.505585 2655.0 135.04425 3620.0 136.209824 2656.0 141.054108 3939.0 141.069519 3667.0 145.064926 4469.0 149.05986 6206.0 159.043869 3509.0 159.080353 17733.0 163.074265 5560.0 169.064331 2699.0 173.059433 10803.0 177.055008 26362.0 179.086395 3483.0 182.074722 3047.0 183.079529 4230.0 185.059708 3868.0 187.038086 3422.0 187.075027 37501.0 191.070099 53935.0 197.05986 5417.0 200.046463 3524.0 201.054367 41816.0 205.048843 12777.0 205.08403 21952.0 211.075241 16956.0 215.069855 244919.0 219.064835 74902.0 225.053711 5377.0 225.090668 4382.0 229.085556 12962.0 233.080429 296150.0 235.074768 17423.0 235.097534 3428.0 238.062653 9997.0 239.06926 29525.0 241.049179 5847.0 243.064758 76685.0 246.051407 3951.0 253.084915 15666.0 257.079956 48558.0 259.05899 3975.0 260.067017 2938.0 261.075104 118119.0 261.105682 4813.0 263.069092 25106.0 265.000946 2533.0 266.056366 11872.0 267.06427 27647.0 269.045349 20103.0 270.051361 10428.0 271.098694 2844.0 273.039734 10652.0 275.091064 10503.0 281.080627 56948.0 283.059814 10162.0 284.067474 13586.0 285.075623 51293.0 288.06012 4445.0 291.065491 24191.0 294.051727 21380.0 297.038574 69731.0 299.090546 17865.0 303.085815 98357.0 309.075134 76487.0 311.053802 4379.0 312.061707 49159.0 315.048981 93682.0 317.102356 13804.0 327.085449 335704.0 330.072418 105356.0 335.759918 2738.0 345.09613 706252.0 345.239441 13388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124078 PEPMASS=209.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+ INCHIAUX=VQVQEUFKSRHRCT-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124078 SCANS=21642 52.132961 1959.0 53.790131 2034.0 65.378059 1845.0 69.003189 1889.0 87.629372 1856.0 92.401291 2885.0 92.995888 4363.0 103.920349 3721.0 111.385307 2003.0 118.684532 2508.0 129.034576 2774.0 136.214111 2113.0 136.239349 2377.0 137.016113 4565.0 142.991867 3467.0 147.045135 34922.0 165.010651 41562.0 180.989151 2798.0 181.006256 7384.0 185.438873 2797.0 186.655258 2128.0 209.000595 31523.0 209.082764 2468.0 355.282654 2542.0 384.308014 2298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124079 PEPMASS=193.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-4-(4-chlorophenyl)-4-oxobut-2-enoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C10H7ClO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+ INCHIAUX=VQVQEUFKSRHRCT-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124079 SCANS=21643 51.02322 2660.0 60.803719 2066.0 61.43203 2612.0 65.292381 1894.0 86.999634 3920.0 94.447472 2297.0 97.007469 2942.0 102.046494 31216.0 104.307663 2188.0 107.959877 3866.0 128.963882 2210.0 136.969528 2458.0 137.015244 116530.0 138.994476 108729.0 139.006409 4297.0 146.974487 10127.0 165.010025 134316.0 169.991409 4528.0 173.765518 2168.0 184.051117 2433.0 193.004913 173504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124080 PEPMASS=305.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenylmethyl 2-[(5-oxo-3-thioxo-2H,4H-1,2,4-triazin-6-yl)amino]propanoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(S)nc1O)C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H14N4O3S/c1-8(14-10-11(18)15-13(21)17-16-10)12(19)20-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H2,15,17,18,21) INCHIAUX=LDLKUNXNYVANLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124080 SCANS=21644 57.97525 428006.0 65.99826 4948.0 67.029831 30600.0 67.093178 2586.0 69.999847 2604.0 71.978699 4288.0 73.971069 3478.0 82.843857 2416.0 83.848618 2351.0 83.991051 10732.0 84.986473 162308.0 93.020653 32133.0 99.002563 4374.0 99.52066 2638.0 108.007607 3695.0 109.015381 17403.0 110.036102 106505.0 112.98159 17170.0 118.966202 13565.0 120.020393 25213.0 121.02832 12971.0 122.036461 3335.0 126.013519 4553.0 126.998001 2951.0 127.992447 11324.0 135.031403 61290.0 138.030869 5757.0 141.995499 58157.0 146.961411 51092.0 154.008316 68051.0 154.990387 5107.0 155.00354 93617.0 155.987595 5169.0 158.006546 2841.0 163.02626 48232.0 169.019257 150834.0 174.956635 46198.0 182.003693 10302.0 197.014221 110812.0 197.034744 4077.0 213.139374 2773.0 216.991165 2776.0 243.98616 2772.0 252.800034 2705.0 263.057495 2582.0 271.08316 5052.0 290.547729 2788.0 304.986481 16598.0 305.071747 827105.0 319.427002 2451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124081 PEPMASS=307.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenylmethyl 2-[(5-oxo-3-thioxo-2H,4H-1,2,4-triazin-6-yl)amino]propanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Nc1nnc(S)nc1O)C(=O)OCc1ccccc1 INCHI=InChI=1S/C13H14N4O3S/c1-8(14-10-11(18)15-13(21)17-16-10)12(19)20-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H2,15,17,18,21) INCHIAUX=LDLKUNXNYVANLX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124081 SCANS=21645 50.179039 2214.0 51.479801 2259.0 65.039001 76943.0 70.775757 2296.0 82.405579 2747.0 90.830139 2650.0 91.054337 3084348.0 91.168961 2565.0 91.279243 2878.0 109.100281 2547.0 171.033981 13112.0 229.038345 5194.0 261.080048 166292.0 307.085266 224883.0 307.151001 10548.0 307.185913 3981.0 326.798462 3158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124082 PEPMASS=443.222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124082 SCANS=21646 50.249249 2356.0 55.018299 25586.0 55.054939 3063.0 57.695511 2461.0 62.154652 2376.0 65.03907 4070.0 79.054573 3846.0 81.070168 14322.0 82.395561 2744.0 90.976921 9946.0 91.054527 14975.0 93.069946 6532.0 95.085426 2796.0 104.279716 3350.0 105.069908 5130.0 107.049156 80828.0 115.054123 6432.0 117.069733 4281.0 119.049423 12376.0 119.085617 4993.0 121.028427 171133.0 121.064583 54027.0 131.049194 10359.0 131.785309 3005.0 133.064789 14612.0 145.064758 23614.0 147.044205 2793.0 147.080231 13662.0 147.259048 2640.0 152.347427 2464.0 161.059525 27569.0 165.069565 26285.0 166.077515 23283.0 167.085098 20392.0 176.062164 3912.0 178.077225 6367.0 179.085754 11928.0 181.064697 14793.0 181.10141 5741.0 185.393845 3226.0 189.070297 5410.0 189.127121 82775.0 190.07843 11146.0 191.085663 25246.0 194.072708 52424.0 195.080414 24595.0 196.088669 11684.0 205.064346 3197.0 206.072433 3406.0 207.080124 39152.0 208.088226 12381.0 209.096222 21538.0 211.075424 10311.0 213.09227 3582.0 219.079865 33421.0 223.074417 5122.0 224.083847 18589.0 234.067459 13152.0 236.082199 5338.0 237.090775 110164.0 239.10704 16973.0 249.090134 28688.0 252.078262 16769.0 255.100998 50035.0 267.101135 454072.0 336.97226 2524.0 361.142761 39481.0 443.221649 105443.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124083 PEPMASS=441.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124083 SCANS=21647 53.377201 3044.0 54.34623 3038.0 66.748672 3275.0 82.408257 3609.0 87.960838 3354.0 92.386993 3413.0 93.034492 433630.0 104.294342 3867.0 108.021729 17580.0 117.034523 44126.0 119.050133 7931.0 131.050507 17972.0 132.057785 5837.0 145.029648 64671.0 146.03775 4945.0 148.053009 172784.0 157.987167 3847.0 158.037186 49615.0 171.888092 3575.0 173.097198 12156.0 174.032272 8199.0 175.039902 13711.0 175.112915 713554.0 181.064865 4969.0 183.045624 13117.0 185.410934 3567.0 190.027313 12948.0 195.081802 19187.0 205.06781 3760.0 206.073807 4571.0 207.08075 38221.0 207.953156 14105.0 208.052826 13700.0 209.061188 14009.0 210.15593 3328.0 213.093521 3724.0 221.061752 8088.0 222.069122 55906.0 223.076584 167170.0 224.084854 8403.0 225.055664 6337.0 233.060928 18833.0 235.076523 96187.0 235.100677 6320.0 236.085144 70121.0 237.092331 2235305.0 239.071854 7454.0 249.05632 25095.0 250.063492 33391.0 251.071564 571706.0 252.080688 6184.0 265.087341 2853001.0 266.094727 151338.0 268.075104 35301.0 281.082062 26238.0 282.052734 4038.0 298.084991 123413.0 303.249695 6214.0 316.983154 3546.0 354.975708 3955.0 369.113617 4272.0 409.181183 53682.0 425.179108 5013.0 441.20755 5036572.0 443.652313 4201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124084 PEPMASS=465.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124084 SCANS=21648 52.804871 3058.0 55.92746 3089.0 66.739113 3986.0 76.613808 3676.0 92.372467 3381.0 104.278267 4162.0 147.867111 2921.0 149.918655 3531.0 261.088287 6288.0 275.068634 6070.0 275.311249 3139.0 289.083313 6308.0 290.090881 14556.0 292.071747 5700.0 322.081146 29752.0 382.117645 37187.0 383.124939 1890171.0 465.2034 5349512.0 467.817566 3666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124085 PEPMASS=441.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124085 SCANS=21649 70.237022 3111.0 73.95993 2810.0 79.956772 3741.0 93.034416 41649.0 108.521477 2501.0 132.683609 3399.0 136.222198 3533.0 146.961197 16237.0 148.053085 14213.0 158.037628 4506.0 174.955978 11924.0 175.112671 39026.0 218.236649 2748.0 223.076721 14182.0 235.075409 9850.0 236.083817 4649.0 237.092087 217644.0 240.196884 2778.0 251.071686 41296.0 263.229828 3043.0 265.086945 276061.0 266.094513 15226.0 281.080017 3045.0 282.659363 2642.0 298.084747 16017.0 304.914856 9901.0 311.169617 5629.0 426.390411 2848.0 441.206909 420147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124086 PEPMASS=883.422 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124086 SCANS=21650 66.202118 3440.0 82.405907 3720.0 92.387589 4612.0 92.550507 3261.0 93.03434 5745.0 112.984993 3670.0 123.908447 3194.0 136.230698 3645.0 167.533676 3350.0 175.112976 24398.0 176.745117 4138.0 180.566467 4274.0 201.404541 4053.0 237.091614 46764.0 251.071945 8883.0 265.087219 55507.0 379.389893 3889.0 441.207306 153976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124087 PEPMASS=465.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1-(4-hydroxyphenyl)pr op-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C29H30O4/c1-32-28-18-12-21(11-17-27(31)23-13-15-25(30)16-14-23)19-24(28)20-33-29-10-6-5-9-26(29)22-7-3-2-4-8-22/h5-6,9-19,22,30H,2-4,7-8,20H2,1H3/b17-11+ INCHIAUX=YLLNITIABQGAHU-GZTJUZNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124087 SCANS=21651 51.640831 2697.0 71.246368 2594.0 75.099068 2301.0 77.821167 2654.0 92.373657 4216.0 118.645897 2569.0 125.015137 3616.0 133.782898 2580.0 169.816177 2717.0 185.394348 2722.0 383.125031 135659.0 425.312561 2632.0 435.63562 2647.0 465.202942 314869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124088 PEPMASS=385.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-chloroacetylamino)-3-[6-(phenylmethoxy)indol-3-yl]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)N=C(O)CCl INCHI=InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26) INCHIAUX=AHLXYBMYSMXNBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124088 SCANS=21652 53.724049 2508.0 68.995506 2714.0 72.00885 45170.0 72.992737 2610.0 73.961349 2563.0 74.024483 5652.0 92.388527 3067.0 98.141922 2708.0 99.826843 2422.0 102.550011 2121.0 104.298317 2455.0 112.003571 2523.0 112.985863 63818.0 112.993713 3722.0 113.01207 62034.0 114.019814 59919.0 114.028313 3172.0 144.045517 62035.0 180.899399 2490.0 180.97377 13312.0 194.067291 2475.0 206.954514 2413.0 234.09314 16257.0 244.23436 2351.0 248.385666 2621.0 248.960464 9576.0 251.307327 2611.0 254.987366 3305.0 258.064758 109540.0 266.995056 3441.0 277.472046 2801.0 334.497528 2397.0 349.119415 120252.0 385.099823 2596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124089 PEPMASS=387.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-chloroacetylamino)-3-[6-(phenylmethoxy)indol-3-yl]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)N=C(O)CCl INCHI=InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26) INCHIAUX=AHLXYBMYSMXNBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124089 SCANS=21653 58.778751 2497.0 59.67424 2925.0 60.0448 23293.0 65.038918 55467.0 70.029037 5094.0 73.951622 3422.0 74.912567 3088.0 79.30732 3279.0 80.049629 5625.0 85.028549 6191.0 86.023537 6110.0 88.039993 3424.0 91.054253 2431089.0 102.054764 112361.0 108.044083 44384.0 109.051888 3733.0 113.022911 22488.0 115.054077 54612.0 117.069679 19880.0 118.005707 7026.0 122.060333 3924.0 128.03392 46567.0 130.065018 7308.0 132.080292 15169.0 133.052048 18637.0 133.063599 4871.0 143.07222 5155.0 146.000229 5885.0 146.059738 121832.0 155.085403 3039.0 158.059753 191616.0 159.067169 23406.0 160.060211 71034.0 160.074234 8476.0 161.046524 15014.0 161.059448 11588.0 170.060074 29030.0 172.0755 16731.0 173.070358 20179.0 174.053711 4565.0 174.078217 17214.0 175.062683 6621.0 176.069931 26964.0 185.046768 5369.0 186.054489 5013.0 186.078598 6448.0 187.085648 7277.0 188.054428 42889.0 191.084869 19339.0 193.088104 6190.0 194.073181 4897.0 194.095032 4310.0 198.054565 77710.0 199.087418 6237.0 200.106323 38742.0 201.065674 99374.0 203.086197 4109.0 206.096527 20753.0 208.111801 33585.0 209.096848 5371.0 210.092209 6406.0 216.064896 57300.0 217.088577 21082.0 218.095657 53312.0 219.080292 27214.0 219.101929 7209.0 220.075287 4053.0 221.082031 43988.0 222.090393 23996.0 224.106369 20507.0 230.095367 4533.0 231.080093 6853.0 233.082611 31899.0 234.091064 103966.0 235.098221 5833.0 236.106369 1768706.0 237.111557 5881.0 246.090179 13742.0 247.100372 3811.0 248.106384 206377.0 250.049362 108871.0 250.120926 3174.0 251.056274 4445.0 252.101242 39108.0 263.057098 20163.0 264.12616 28602.0 265.132568 7355.0 276.101501 75919.0 280.095428 12056.0 287.117767 5018.0 294.111603 279414.0 309.061798 29128.0 312.120392 21957.0 323.092682 11352.0 324.075836 3539.0 338.646057 3648.0 341.104218 359669.0 369.098969 109736.0 387.109192 306401.0 387.152405 13377.0 440.332397 3460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124090 PEPMASS=409.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-chloroacetylamino)-3-[6-(phenylmethoxy)indol-3-yl]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)N=C(O)CCl INCHI=InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26) INCHIAUX=AHLXYBMYSMXNBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124090 SCANS=21654 52.379421 2753.0 73.841087 2544.0 73.950447 2894.0 74.289833 2649.0 83.710289 2351.0 91.054237 20630.0 92.37294 2918.0 125.792374 2689.0 144.755005 2525.0 168.041641 38470.0 196.060684 2992.0 209.355881 5606.0 223.342133 2403.0 238.070908 16970.0 266.078827 2384.0 287.114868 301796.0 289.50116 2822.0 318.036591 97547.0 318.081299 48943.0 332.832886 2462.0 406.006958 2543.0 409.090851 786249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124091 PEPMASS=771.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-chloroacetylamino)-3-[6-(phenylmethoxy)indol-3-yl]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)N=C(O)CCl INCHI=InChI=1S/C20H19ClN2O4/c21-10-19(24)23-18(20(25)26)8-14-11-22-17-9-15(6-7-16(14)17)27-12-13-4-2-1-3-5-13/h1-7,9,11,18,22H,8,10,12H2,(H,23,24)(H,25,26) INCHIAUX=AHLXYBMYSMXNBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124091 SCANS=21655 56.013451 3197.0 60.15881 2836.0 62.25782 3004.0 70.72554 2836.0 72.008713 3407.0 113.012039 20717.0 114.019623 10683.0 137.122314 2928.0 144.045837 16188.0 161.819717 3908.0 234.090942 4746.0 258.06546 13698.0 293.810028 3764.0 349.119476 85590.0 385.096344 41766.0 405.279694 3296.0 516.921814 3422.0 675.729553 3650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124092 PEPMASS=486.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(4-chlorophenyl)-2-{N-[2-(2-methylindol-3-yl)ethyl]ac etylamino}acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N(CCc1c(C)[nH]c2ccccc12)C(C(O)=Nc1c(C)cccc1C)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H30ClN3O2/c1-18-8-7-9-19(2)27(18)32-29(35)28(22-12-14-23(30)15-13-22)33(21(4)34)17-16-24-20(3)31-26-11-6-5-10-25(24)26/h5-15,28,31H,16-17H2,1-4H3,(H,32,35) INCHIAUX=CRXIHWBEEGWGCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124092 SCANS=21656 57.0341 4024.0 58.029411 19613.0 67.966721 16748.0 68.152161 3015.0 70.029533 29559.0 82.431267 4697.0 92.413094 2899.0 102.034576 3702.0 111.000633 99757.0 118.029793 6208.0 119.050179 15673.0 120.045326 16301.0 120.081917 7438.0 125.016388 37298.0 130.06636 6295.0 135.99588 46923.0 136.267197 2929.0 139.031815 50870.0 140.027435 18604.0 140.248901 2942.0 144.081528 6414.0 146.061218 90498.0 146.914597 3077.0 146.961517 7098.0 153.011292 7275.0 154.007416 3620.0 154.990601 20635.0 155.026962 6281.0 156.081909 1746293.0 158.03421 3272.0 164.027222 16160.0 166.006271 58259.0 179.986694 3117.0 182.037857 1836332.0 197.996078 25282.0 211.676605 5605.0 213.102844 4400.0 237.472534 3043.0 297.115143 13178.0 329.104858 12306.0 339.126862 367698.0 370.491028 3631.0 376.805969 3413.0 444.181519 24276.0 445.968445 2993.0 468.972961 3863.0 486.194763 71277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124093 PEPMASS=510.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(4-chlorophenyl)-2-{N-[2-(2-methylindol-3-yl)ethyl]ac etylamino}acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N(CCc1c(C)[nH]c2ccccc12)C(C(O)=Nc1c(C)cccc1C)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H30ClN3O2/c1-18-8-7-9-19(2)27(18)32-29(35)28(22-12-14-23(30)15-13-22)33(21(4)34)17-16-24-20(3)31-26-11-6-5-10-25(24)26/h5-15,28,31H,16-17H2,1-4H3,(H,32,35) INCHIAUX=CRXIHWBEEGWGCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124093 SCANS=21657 60.05619 3672.0 75.421722 3188.0 91.054604 3012.0 104.301514 3310.0 104.728493 3014.0 105.070038 6949.0 130.158447 3205.0 131.073074 7092.0 140.065933 2912.0 143.073792 27422.0 143.084732 2941.0 146.096268 27164.0 154.216309 2782.0 158.096481 302180.0 197.105515 19536.0 203.231079 2919.0 208.332428 11122.0 208.353149 4260.0 239.116318 6821.0 303.189728 4506.0 319.097473 63392.0 365.102234 139633.0 389.103516 27340.0 450.174286 4723.0 462.872437 3266.0 492.179382 48008.0 510.191864 2712141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124094 PEPMASS=532.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(4-chlorophenyl)-2-{N-[2-(2-methylindol-3-yl)ethyl]ac etylamino}acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N(CCc1c(C)[nH]c2ccccc12)C(C(O)=Nc1c(C)cccc1C)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H30ClN3O2/c1-18-8-7-9-19(2)27(18)32-29(35)28(22-12-14-23(30)15-13-22)33(21(4)34)17-16-24-20(3)31-26-11-6-5-10-25(24)26/h5-15,28,31H,16-17H2,1-4H3,(H,32,35) INCHIAUX=CRXIHWBEEGWGCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124094 SCANS=21658 52.322781 2635.0 59.82811 2328.0 61.98782 12110.0 68.232292 2528.0 104.332336 3520.0 106.955566 2794.0 111.00029 6045.0 115.794113 3232.0 135.995361 7942.0 139.031891 5277.0 146.061157 6568.0 156.081879 185719.0 182.037796 209912.0 208.437897 15275.0 289.197235 2616.0 311.098236 2912.0 339.126282 33954.0 486.195251 79751.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124095 PEPMASS=488.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-(4-chlorophenyl)-2-{N-[2-(2-methylindol-3-yl)ethyl]ac etylamino}acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N(CCc1c(C)[nH]c2ccccc12)C(C(O)=Nc1c(C)cccc1C)c1ccc(Cl)cc1 INCHI=InChI=1S/C29H30ClN3O2/c1-18-8-7-9-19(2)27(18)32-29(35)28(22-12-14-23(30)15-13-22)33(21(4)34)17-16-24-20(3)31-26-11-6-5-10-25(24)26/h5-15,28,31H,16-17H2,1-4H3,(H,32,35) INCHIAUX=CRXIHWBEEGWGCG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124095 SCANS=21659 80.864754 2823.0 85.321953 3009.0 91.054337 4099.0 115.054337 3187.0 117.057297 3610.0 117.069977 5225.0 127.012291 4759.0 130.065033 12541.0 131.085846 3997.0 143.073044 118222.0 144.080765 4034.0 155.072388 3257.0 156.080856 21256.0 157.088593 49218.0 158.096527 1602471.0 160.076645 4916.0 169.076416 16014.0 170.083633 17491.0 171.090958 4406.0 172.099731 24167.0 173.101257 3309.0 182.096771 3144.0 214.10997 14542.0 223.780441 2580.0 243.104675 5426.0 244.148621 3177.0 280.070618 12568.0 297.093567 27022.0 339.118835 35449.0 367.120941 163015.0 443.14389 22214.0 488.674072 25265.0 489.138916 4003.0 729.202942 5002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124096 PEPMASS=424.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(C)c(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18FN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-14-6-5-13(2)16(22)9-14/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=OUHWEALRGXTYNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124096 SCANS=21660 71.218277 3256.0 92.365913 4050.0 104.270187 4094.0 104.821854 4225.0 107.994324 3810.0 130.064377 31973.0 130.187714 4291.0 138.071243 7283.0 145.075821 8045.0 148.074844 5019.0 149.063461 8120.0 150.037354 5689.0 157.075333 23943.0 157.948746 4070.0 158.060562 27219.0 158.083969 6031.0 159.067337 13247.0 160.075638 5431.0 162.037003 179721.0 164.052704 30513.0 169.075897 19474.0 172.086563 59255.0 174.036423 19759.0 175.03215 24854.0 184.086121 28789.0 185.072754 3140.0 185.095322 28103.0 189.047958 165373.0 190.031708 229747.0 193.042816 73188.0 198.065643 24782.0 202.042877 46567.0 208.421478 12534.0 211.073776 8676.0 212.081573 1043532.0 213.08931 163541.0 216.058853 202543.0 216.082657 6476.0 217.043045 22496.0 226.043045 4410.0 227.027466 5147.0 228.058807 6882.0 228.175247 4005.0 230.037949 624546.0 237.076233 27182.0 238.084427 100778.0 239.093109 15110.0 244.053467 4072539.0 246.069504 6443.0 252.655014 3965.0 253.053238 32293.0 256.039459 14089.0 257.048553 475311.0 262.064026 167903.0 271.06424 3756807.0 272.049042 4968.0 299.059113 5990379.0 406.113434 6225.0 421.221832 4610.0 424.070953 6605.0 424.122833 188498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124097 PEPMASS=422.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(C)c(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18FN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-14-6-5-13(2)16(22)9-14/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=OUHWEALRGXTYNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124097 SCANS=21661 61.753288 2554.0 65.014099 77270.0 65.998123 49750.0 68.013763 5007.0 82.409264 2407.0 92.025238 58334.0 96.986839 3896.0 104.567223 2755.0 114.455917 2518.0 118.665451 3828.0 131.061432 4877.0 135.030899 3235.0 149.051224 5433.0 155.061478 561692.0 157.978073 2886.0 162.036148 52075.0 163.043976 16690.0 165.994812 2879.0 168.029144 6290.0 176.017914 35926.0 182.072998 21973.0 187.033142 20684.0 191.583069 3435.0 196.023834 130281.0 197.059677 41114.0 198.066925 20203.0 214.0439 5338.0 225.078278 458877.0 228.024475 5578.0 228.060059 5699.0 230.038361 5043.0 233.414383 3032.0 236.070526 14068.0 241.073074 11519.0 255.034561 122986.0 255.063339 5593.0 256.04248 273981.0 257.050262 226034.0 269.050659 29270.0 271.065399 42920.0 297.044678 27049.0 348.126495 73226.0 422.109406 387728.0 642.982361 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124098 PEPMASS=446.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(C)c(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18FN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-14-6-5-13(2)16(22)9-14/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=OUHWEALRGXTYNH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124098 SCANS=21662 82.991966 3540.0 91.054413 4734.0 92.363441 3735.0 103.053673 3284.0 105.069832 24302.0 123.026016 7898.0 135.026688 5403.0 138.010468 3725.0 140.007278 4231.0 150.010269 14274.0 151.017365 6327.0 161.914566 3352.0 162.036972 17934.0 187.032089 3998.0 189.048035 15964.0 190.031754 16421.0 193.041855 5872.0 200.081299 4950.0 202.042694 3711.0 207.042633 3831.0 208.592087 14075.0 209.08194 3886.0 212.081512 81083.0 213.086899 19997.0 216.05835 13357.0 218.074493 3596.0 227.092224 39449.0 228.094467 4313.0 230.038086 42134.0 231.041931 7287.0 237.076706 20616.0 238.083969 35041.0 239.091583 7295.0 240.099258 3638.0 241.109451 3387.0 244.053558 257065.0 245.056381 46260.0 246.05072 13835.0 249.073273 13979.0 257.048645 64059.0 258.049713 10750.0 259.064545 20741.0 261.056366 3772.0 262.064819 6723.0 267.089874 7239.0 270.050934 4483.0 271.064117 265240.0 272.067841 55352.0 273.060638 16390.0 274.051636 4791.0 279.030487 137725.0 280.038361 55791.0 283.049713 43915.0 284.050171 6905.0 289.067535 5490.0 293.045929 5817.0 294.042084 21854.0 295.047058 6208.0 299.060516 34887.0 299.998169 18864.0 300.061829 12847.0 301.059601 48107.0 302.063629 7084.0 312.052094 15685.0 313.005493 20242.0 313.055359 5173.0 314.011078 4122.0 315.021057 20009.0 318.009003 14884.0 319.009216 3791.0 321.040894 13938.0 327.023651 4206.0 328.029999 4612.0 331.016785 27722.0 332.021942 4022.0 333.032074 134057.0 334.034576 24997.0 335.026459 4555.0 345.031067 6006.0 347.048065 31001.0 350.035522 6565.0 351.042694 139563.0 352.046417 32582.0 353.040314 14023.0 355.015594 11562.0 356.052917 6546.0 365.05838 12183.0 368.04715 3615.0 371.037323 3813.0 373.026306 54900.0 391.035736 7749.0 408.06604 16691.0 410.064911 21120.0 445.552948 328628.0 446.047699 1090672.0 446.104767 2814843.0 446.551086 337031.0 464.016296 5901.0 465.233093 3224.0 466.018494 4765.0 482.02951 23061.0 484.032654 16037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124099 PEPMASS=434.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2CC2CCCO2)c(Cl)c1 INCHI=InChI=1S/C19H20ClN5O3S/c1-11-4-5-14(13(20)7-11)23-15(26)9-29-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-28-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=NVUKXGTYJOCEHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124099 SCANS=21663 53.002602 3851.0 55.054722 36205.0 57.03397 18485.0 57.070339 154888.0 60.535702 3546.0 65.038986 25230.0 67.054626 425171.0 83.049423 20977.0 85.064987 474595.0 104.72744 3102.0 106.912666 2556.0 136.721695 3153.0 137.046036 27559.0 147.06752 3534.0 153.022644 4535.0 154.041855 11961.0 156.022537 6913.0 167.001633 4625.0 168.010025 6997.0 169.017456 31315.0 181.01767 488365.0 183.033447 185694.0 186.883316 3158.0 189.077347 3667.0 195.033859 12759.0 207.032959 3181.0 209.012573 353742.0 219.087509 3779.0 221.048233 13708.0 228.001297 3005.0 265.075012 55074.0 293.069824 2480800.0 361.732056 3325.0 434.103821 69344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124100 PEPMASS=432.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2CC2CCCO2)c(Cl)c1 INCHI=InChI=1S/C19H20ClN5O3S/c1-11-4-5-14(13(20)7-11)23-15(26)9-29-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-28-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=NVUKXGTYJOCEHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124100 SCANS=21664 50.28521 2951.0 57.97509 67517.0 64.006279 3755.0 65.014107 49290.0 65.997978 31520.0 76.910767 3369.0 80.199371 2915.0 87.067703 3371.0 92.025238 53825.0 106.04055 3085.0 122.989273 12057.0 123.996986 3464.0 134.023453 27939.0 134.585526 2929.0 135.031265 704891.0 135.997162 4622.0 137.005386 5521.0 146.072708 3860.0 147.031097 22784.0 149.071991 281040.0 151.992493 4215.0 161.046494 4035.0 165.022934 7602.0 165.995483 344179.0 167.003387 232481.0 174.055435 5242.0 176.017899 5713.0 176.084091 3949.0 178.008087 42142.0 179.003296 1213060.0 180.011139 33310.0 181.989578 3289.0 183.999573 25369.0 187.063416 7031.0 189.078613 16445.0 191.003357 20096.0 192.078033 4434.0 193.018387 18314.0 205.018417 16858.0 206.027649 4330.0 207.035141 17175.0 208.055054 13121.0 211.994431 195221.0 217.0728 77115.0 219.036591 67699.0 219.08876 788009.0 221.050827 12355.0 222.056793 5647.0 230.082001 3445.0 235.084274 37927.0 237.066132 5124.0 238.014755 3956.0 238.072235 7098.0 250.053101 789546.0 251.060837 815243.0 263.059113 51005.0 265.076111 147379.0 273.040009 3502.0 274.050751 29314.0 291.055756 257039.0 358.1073 97864.0 389.085938 6715.0 396.112488 15182.0 432.090179 687847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124101 PEPMASS=456.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[6-oxo-9-(oxolan-2-ylmethyl)hydropurin-8-ylthio] acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2CC2CCCO2)c(Cl)c1 INCHI=InChI=1S/C19H20ClN5O3S/c1-11-4-5-14(13(20)7-11)23-15(26)9-29-19-24-16-17(21-10-22-18(16)27)25(19)8-12-3-2-6-28-12/h4-5,7,10,12H,2-3,6,8-9H2,1H3,(H,23,26)(H,21,22,27) INCHIAUX=NVUKXGTYJOCEHB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124101 SCANS=21665 71.023743 2416.0 71.358849 2635.0 97.588783 2942.0 129.673355 2761.0 136.194717 3233.0 189.991898 64292.0 190.999496 27230.0 202.999374 5976.0 210.433029 3884.0 230.995316 4173.0 236.308517 3165.0 243.085388 35034.0 315.051697 5902.0 372.029633 9876.0 415.909363 2683.0 434.362701 3319.0 455.574493 4943.0 456.085938 1884236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124102 PEPMASS=249.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trolox CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2 INCHI=InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17) INCHIAUX=GLEVLJDDWXEYCO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124102 SCANS=21666 52.055618 2821.0 58.991009 123362.0 59.013401 14198.0 60.98666 89919.0 65.952927 2387.0 68.995438 419081.0 79.473953 3384.0 85.029388 95281.0 87.008301 2470.0 90.660873 2604.0 99.045181 150296.0 104.271812 2943.0 111.009323 4405.0 111.081528 31295.0 112.985687 1521639.0 125.024223 32040.0 137.060989 32600.0 139.076447 114152.0 145.038986 2542.0 149.060638 12238.0 150.068985 17668.0 152.978271 93270.0 154.973892 590334.0 163.076614 284839.0 164.047531 3758.0 164.084412 18059.0 165.055893 3523.0 174.068695 3634.0 174.718842 3266.0 175.077103 9943.0 175.112701 5955.0 176.084427 196969.0 177.092422 94221.0 178.755951 2674.0 180.973145 10287.0 181.087479 3693.0 187.11322 5558.0 189.091965 4227.0 189.797287 2861.0 190.100006 67113.0 195.103561 5219.0 196.968002 18778.0 201.092422 12530.0 204.11557 83920.0 205.123718 60159.0 219.102829 83840.0 235.764328 2528.0 239.294312 2905.0 248.960999 32211.0 249.113464 1281784.0 303.015259 3458.0 504.521515 3124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124103 PEPMASS=509.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ECDYSONE CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C INCHI=InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 INCHIAUX=UPEZCKBFRMILAV-JMZLNJERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124103 SCANS=21667 82.421417 3129.0 114.890511 2425.0 115.332893 2798.0 126.22142 2522.0 141.497467 2560.0 146.96106 24445.0 152.971451 3382.0 174.955872 32610.0 193.734741 2706.0 197.975525 2597.0 211.541473 3069.0 214.794708 2926.0 275.128265 3550.0 304.913452 30539.0 406.821869 2721.0 445.295837 3364.0 463.305328 57369.0 492.037109 2586.0 509.312103 165832.0 918.450195 2480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124104 PEPMASS=447.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ECDYSONE CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C INCHI=InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 INCHIAUX=UPEZCKBFRMILAV-JMZLNJERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124104 SCANS=21668 53.039009 5725.0 54.514702 2891.0 55.054691 21108.0 55.66647 3458.0 57.070332 6532.0 59.049641 6295.0 60.537849 2780.0 65.038986 6786.0 67.054588 309838.0 69.033653 3778.0 69.070213 128853.0 71.049568 5346.0 71.085899 15067.0 79.054466 87972.0 81.034126 3349.0 81.070107 671019.0 83.049469 7131.0 83.085861 7230.0 85.064743 3670.0 91.054298 36480.0 92.375778 3002.0 93.069939 86021.0 95.049133 6950.0 95.085548 82925.0 97.064751 18323.0 99.080406 375204.0 105.033363 4005.0 105.069893 72532.0 107.085426 79021.0 108.428139 4302.0 109.064957 41349.0 109.101128 646476.0 111.080223 13079.0 117.069748 20880.0 119.048973 5806.0 119.085487 55037.0 121.064751 17665.0 121.10112 35454.0 123.080513 19979.0 123.11631 12209.0 127.111221 16862.0 128.062149 3865.0 129.069534 13363.0 131.085297 46798.0 133.06485 3828.0 133.101028 46892.0 135.080154 23386.0 135.116684 13565.0 137.059662 18360.0 137.131958 3851.0 141.069168 5040.0 142.077499 5127.0 143.085449 57826.0 145.064804 5069.0 145.101013 67079.0 147.080139 20634.0 147.116348 26756.0 149.096207 13012.0 149.132324 5484.0 155.085403 20318.0 156.093704 4346.0 157.101685 35422.0 159.080566 16555.0 159.116898 43522.0 161.09581 26833.0 161.131409 7567.0 163.112137 4612.0 165.127075 15300.0 167.085251 6063.0 169.100693 21097.0 171.08017 15394.0 171.116135 23945.0 173.096054 63336.0 173.132355 31968.0 175.111374 18884.0 175.147919 5428.0 179.142899 20141.0 181.100891 17888.0 182.10878 4648.0 183.116501 29624.0 184.125046 4191.0 185.095917 19746.0 185.132416 26438.0 187.111496 19312.0 187.147644 6622.0 189.09108 7361.0 189.127548 3746.0 191.105804 23179.0 194.10791 4520.0 195.116577 26393.0 197.096222 12635.0 197.132263 25913.0 199.111694 26733.0 199.146957 22069.0 201.127457 7255.0 203.14183 4690.0 207.117279 12021.0 209.096497 5552.0 209.132492 20696.0 211.111618 24161.0 211.147842 17792.0 212.11998 5260.0 213.127686 31685.0 213.163406 6346.0 215.142929 7084.0 217.099304 3423.0 221.132721 6027.0 223.054871 3108.0 223.111542 7108.0 223.148117 11192.0 225.127655 31160.0 227.142532 21524.0 229.122635 3845.0 231.115372 4034.0 231.137131 28986.0 235.147827 3825.0 237.125671 3399.0 237.163849 13764.0 238.138245 4478.0 239.143539 21762.0 239.179092 15718.0 241.157837 4744.0 249.147659 4311.0 250.134811 13260.0 251.142776 6168.0 251.176102 3481.0 255.136414 4264.0 255.173279 3559.0 257.154419 5665.0 265.158691 14021.0 267.174652 14543.0 269.152954 4231.0 283.169342 50087.0 283.20282 5097.0 284.176819 19067.0 285.185089 32583.0 301.179016 102871.0 302.187225 60257.0 303.194885 90146.0 313.216003 16302.0 327.193573 5323.0 329.211975 3882.0 331.226135 211472.0 337.216034 7097.0 343.224854 4857.0 347.220428 6219.0 355.225189 19640.0 358.810059 3645.0 373.235352 6441.0 393.278656 15184.0 411.288391 128438.0 429.299042 752006.0 447.309692 241870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124105 PEPMASS=487.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ECDYSONE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C INCHI=InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 INCHIAUX=UPEZCKBFRMILAV-JMZLNJERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124105 SCANS=21669 64.317688 2681.0 69.07045 3014.0 81.069977 3137.0 89.297089 2796.0 210.248611 5063.0 321.178986 3223.0 457.275177 4220.0 457.781586 4348.0 466.280945 3483.0 466.779846 3688.0 487.302246 2823139.0 505.311707 48824.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124106 PEPMASS=499.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ECDYSONE CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C INCHI=InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1 INCHIAUX=UPEZCKBFRMILAV-JMZLNJERSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124106 SCANS=21670 79.735687 2426.0 92.394699 3245.0 104.307854 3584.0 118.673424 3196.0 136.235489 3405.0 162.680756 2347.0 183.283997 2570.0 191.787796 2617.0 207.787201 9952.0 207.809677 5459.0 226.371292 2721.0 291.595734 2494.0 303.411377 4197.0 337.584106 3269.0 390.772736 2890.0 499.284332 18749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124107 PEPMASS=329.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5- carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(OC)c1O INCHI=InChI=1S/C16H16N4O4/c1-7-12-13(9(6-17)15(18)24-16(12)20-19-7)8-4-10(22-2)14(21)11(5-8)23-3/h4-5,13,21H,18H2,1-3H3,(H,19,20) INCHIAUX=QVROFUWEHUQXAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124107 SCANS=21671 57.04501 21410.0 65.038788 15002.0 66.739113 3466.0 72.441521 3514.0 73.95433 2719.0 75.044472 2799.0 79.029266 34949.0 79.054688 3675.0 84.044571 12418.0 91.029068 3525.0 91.054352 15304.0 92.049423 25586.0 94.041351 3336.0 95.049026 13711.0 98.047073 4108.0 98.984154 50993.0 99.055168 33098.0 104.279846 3219.0 105.044418 21228.0 106.039948 12427.0 106.065208 3424.0 107.023697 21832.0 107.049187 5653.0 109.02845 5939.0 109.039513 5202.0 110.047211 5683.0 111.055122 109414.0 115.054161 7145.0 118.065063 3481.0 119.048988 7188.0 119.059479 5828.0 120.045471 7673.0 120.055412 53606.0 122.036049 6476.0 123.043648 16573.0 124.050339 12877.0 125.059479 3253.0 130.039841 19239.0 130.06456 5251.0 131.023911 17060.0 131.04924 20596.0 132.055679 4647.0 132.080353 5458.0 133.052185 5325.0 133.063766 11859.0 134.034576 28546.0 134.059448 23663.0 138.030533 12993.0 140.046555 25521.0 142.053055 10035.0 143.059937 6773.0 144.044449 4418.0 145.051865 3861.0 145.064301 6347.0 146.036148 4038.0 146.071854 4558.0 147.043579 13598.0 147.055084 4012.0 147.066528 14473.0 148.051132 7324.0 149.023117 4174.0 149.034698 3924.0 150.029984 10039.0 150.066025 34463.0 153.054321 117077.0 155.069977 91588.0 157.052368 5399.0 158.034378 13603.0 159.043213 11655.0 159.055557 4971.0 159.068146 5712.0 160.037842 12438.0 160.062347 14526.0 160.075745 21502.0 161.046402 5292.0 161.070724 5540.0 162.054169 21569.0 164.046402 4798.0 170.047089 91551.0 171.055161 21873.0 172.038559 5799.0 172.062912 16463.0 173.046814 4962.0 173.071701 20844.0 174.054443 5634.0 174.079132 41176.0 175.061111 1228850.0 176.068741 15055.0 177.065109 7119.0 178.071091 3655.0 180.065308 12621.0 182.046387 6888.0 185.04982 3158.0 185.07103 16538.0 186.054123 4918.0 187.048492 26856.0 188.055313 59532.0 188.072159 17020.0 189.04129 3305.0 189.065704 13620.0 190.049896 5553.0 191.070114 14761.0 198.041397 49980.0 199.049683 5136.0 200.05777 12961.0 200.078568 4574.0 201.04155 23893.0 201.065353 38730.0 202.050095 17952.0 202.072678 97483.0 202.093765 4635.0 203.060928 6405.0 203.081192 112480.0 204.064926 17405.0 204.087128 3839.0 205.059509 13915.0 205.076782 4262.0 206.06987 4267.0 206.093643 67398.0 207.065613 31587.0 210.041595 6505.0 212.081482 6010.0 213.042267 5981.0 213.065689 4496.0 215.045731 3623.0 216.051437 43503.0 216.066391 42944.0 217.060013 42034.0 218.047623 3236.0 218.064941 21588.0 219.075729 104184.0 220.08313 13476.0 221.091919 4460.0 222.073608 4611.0 223.072891 11391.0 226.060608 6119.0 228.075867 12210.0 229.059265 5064.0 230.044357 16521.0 230.067963 117532.0 231.076004 240449.0 233.05484 45175.0 233.091583 55197.0 234.063522 15292.0 235.070419 3521.0 235.10585 12996.0 241.084564 45877.0 244.072083 4307.0 246.075806 28667.0 247.070648 95433.0 248.078461 78328.0 249.085129 20570.0 251.067093 16524.0 254.055939 5757.0 256.070068 4094.0 258.0867 16322.0 262.128143 3981.0 263.101959 1452779.0 264.110016 37670.0 268.097626 5228.0 269.077179 5372.0 270.084351 3305.0 271.072021 6501.0 272.067749 4882.0 273.110413 5090.0 274.081085 25845.0 283.082336 14229.0 287.088898 12053.0 289.10434 12233.0 297.097198 16200.0 298.104767 16226.0 302.112701 207439.0 312.060516 3569.0 312.094757 21014.0 314.09845 5712.0 329.123444 960891.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124108 PEPMASS=351.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5- carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(OC)c1O INCHI=InChI=1S/C16H16N4O4/c1-7-12-13(9(6-17)15(18)24-16(12)20-19-7)8-4-10(22-2)14(21)11(5-8)23-3/h4-5,13,21H,18H2,1-3H3,(H,19,20) INCHIAUX=QVROFUWEHUQXAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124108 SCANS=21672 54.15276 2221.0 58.590919 2293.0 62.47253 2978.0 62.538971 2069.0 63.78352 1989.0 68.649292 2538.0 78.39637 2554.0 82.393013 2389.0 88.335327 2401.0 92.373817 2668.0 104.277657 2502.0 104.285454 2180.0 118.650208 2479.0 162.029694 2647.0 310.198517 2720.0 311.128204 2418.0 345.327881 2318.0 351.105408 400481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124109 PEPMASS=327.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5- carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(OC)c1O INCHI=InChI=1S/C16H16N4O4/c1-7-12-13(9(6-17)15(18)24-16(12)20-19-7)8-4-10(22-2)14(21)11(5-8)23-3/h4-5,13,21H,18H2,1-3H3,(H,19,20) INCHIAUX=QVROFUWEHUQXAT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124109 SCANS=21673 65.010437 3763.0 65.014122 86916.0 70.530296 2182.0 72.016891 2586.0 82.402237 3137.0 89.014412 22127.0 102.948822 4751.0 118.661926 3033.0 123.009003 9927.0 132.021027 3622.0 136.216476 2900.0 137.67041 2186.0 139.003555 2542.0 139.351913 2340.0 146.024612 3497.0 146.036118 20411.0 146.939102 3164.0 150.01973 12332.0 173.047165 49098.0 175.039856 14276.0 186.057159 2754.0 199.05188 3868.0 203.046585 10765.0 214.061813 13660.0 215.046295 5134.0 224.048004 2564.0 231.040787 28849.0 232.048508 12751.0 241.062363 4512.0 242.058121 17691.0 243.041443 3816.0 244.085693 4496.0 246.064133 5654.0 247.071106 4974.0 259.106262 3946.0 261.088043 5470.0 270.052521 48766.0 296.055359 15229.0 297.06369 46631.0 311.078094 31180.0 312.086456 51997.0 327.110016 364574.0 347.383636 2496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124110 PEPMASS=205.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NEROLIDOL CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(O)CCC=C(C)CCC=C(C)C INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124110 SCANS=21674 53.002762 3634.0 53.039082 18280.0 55.054668 106932.0 55.057732 3438.0 55.93491 3487.0 57.070332 52600.0 58.980469 2451.0 60.4445 2459.0 64.946136 2415.0 65.039001 3872.0 67.054604 160238.0 67.058769 5495.0 68.127647 2620.0 69.070229 300676.0 71.085854 19764.0 72.937576 24468.0 79.054459 162353.0 79.059959 2746.0 81.070107 627449.0 83.085701 101236.0 84.959808 35374.0 85.963219 4815.0 90.947884 6687.0 91.054314 66249.0 93.069946 667708.0 95.085571 481327.0 97.101196 82514.0 102.970596 2967.0 104.272652 3343.0 105.069847 52040.0 107.085449 471408.0 109.10112 377550.0 111.116676 38284.0 113.963577 55657.0 119.085518 12114.0 121.028717 3967.0 121.101143 1041545.0 123.116737 153113.0 131.974152 27453.0 135.11673 303821.0 137.132446 17820.0 144.930511 3114.0 147.117111 4547.0 148.329834 2552.0 149.02301 16828.0 149.132446 511014.0 154.990067 11222.0 159.813721 2639.0 161.13353 2783.0 163.147888 57284.0 177.162979 3649.0 181.987259 3128.0 200.48671 2885.0 204.877304 2766.0 205.194931 557374.0 213.594437 2986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124111 PEPMASS=205.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NEROLIDOL CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(O)CCC=C(C)CCC=C(C)C INCHI=InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ INCHIAUX=FQTLCLSUCSAZDY-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124111 SCANS=21675 50.46389 2108.0 55.054779 18330.0 57.07019 10481.0 59.784981 2236.0 64.006592 2062.0 67.054527 17987.0 69.070099 47763.0 71.085617 2954.0 72.937233 9690.0 79.054382 18070.0 81.069992 107278.0 83.085564 19821.0 90.947563 2495.0 91.054001 5423.0 93.069817 118883.0 95.085403 82346.0 97.101257 16689.0 105.069992 3771.0 106.31366 2135.0 107.085327 77537.0 109.101013 70138.0 111.116333 3245.0 113.963448 33464.0 121.028259 2726.0 121.101013 258801.0 123.116547 29448.0 131.974014 16756.0 135.116531 45966.0 136.210007 2448.0 137.132431 2841.0 146.753189 2301.0 149.02301 37039.0 149.132202 97894.0 154.989334 10751.0 163.147949 8472.0 185.292328 3236.0 205.194626 94649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124112 PEPMASS=444.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)c(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15ClFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-12-4-7-15(22)14(21)8-12/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=ZPHLXBYNYXEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124112 SCANS=21676 54.907581 3335.0 63.63398 3601.0 66.77549 3181.0 74.2239 3446.0 105.069687 6203.0 118.065559 7888.0 120.080673 4675.0 130.064926 51552.0 131.07251 6660.0 135.02626 4401.0 136.200073 4042.0 145.076233 23487.0 146.085266 4922.0 147.067413 4484.0 148.075745 17612.0 150.037018 16761.0 151.042435 3992.0 156.067673 4373.0 157.075882 34073.0 157.959442 4236.0 158.016693 5487.0 158.060349 35203.0 158.084061 14694.0 159.067596 23503.0 160.076233 4367.0 162.037079 328435.0 163.044907 3889.0 164.052734 35012.0 166.032837 3749.0 169.075897 14761.0 172.086563 89695.0 174.037201 16663.0 175.032349 52206.0 184.086121 27995.0 185.070511 16573.0 185.094971 20312.0 189.047974 284860.0 190.031891 329118.0 193.022522 5023.0 193.042877 149539.0 196.929413 3405.0 198.065903 31449.0 199.032135 5351.0 202.043228 69113.0 203.026398 4006.0 207.057861 6922.0 208.172974 3516.0 211.074234 7784.0 212.08168 992818.0 213.08931 92665.0 216.058701 170636.0 217.043564 29484.0 223.058151 3685.0 226.043396 3891.0 228.058899 13110.0 230.038025 524225.0 237.078033 27995.0 238.084488 83941.0 239.093475 14294.0 244.053604 2799195.0 253.053207 17247.0 256.041351 17443.0 257.048676 203904.0 262.063782 80255.0 271.064362 1403268.0 299.059296 3739308.0 407.031738 4045.0 444.068024 64444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124113 PEPMASS=442.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)c(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15ClFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-12-4-7-15(22)14(21)8-12/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=ZPHLXBYNYXEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124113 SCANS=21677 52.917599 2633.0 57.975208 175088.0 63.604698 2797.0 65.014137 161594.0 65.018097 5946.0 65.097359 3175.0 65.998207 83225.0 68.013908 3479.0 69.00975 3156.0 74.357117 3298.0 83.949516 2989.0 92.025269 82008.0 92.375252 4038.0 93.009537 6162.0 95.978767 13569.0 96.986549 21455.0 99.756981 3042.0 99.986328 4204.0 104.2798 3373.0 123.997498 4476.0 131.061249 17325.0 135.031387 3703.0 135.464294 3373.0 144.002121 4469.0 151.345428 3078.0 155.061447 910604.0 156.056381 25861.0 158.085861 3700.0 165.996155 4672.0 168.99733 22776.0 179.992462 142862.0 180.009155 6242.0 182.072525 40643.0 182.989166 259023.0 187.033234 102490.0 187.974106 65428.0 195.962601 18315.0 197.05925 74825.0 197.079697 4600.0 198.067383 29417.0 214.044495 30277.0 215.969086 460814.0 223.061371 6452.0 225.078079 432847.0 228.023285 32023.0 228.060577 15197.0 230.039902 14505.0 236.069351 27788.0 237.078674 12923.0 237.30452 3424.0 241.073547 29330.0 250.005737 33707.0 255.034653 264377.0 256.017975 3582.0 256.042389 310780.0 257.050201 525947.0 269.049988 51764.0 271.065887 111458.0 297.044586 70684.0 325.066956 15241.0 325.595612 3139.0 341.062927 3806.0 368.071442 206887.0 442.054352 612095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124114 PEPMASS=466.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)c(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15ClFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-12-4-7-15(22)14(21)8-12/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=ZPHLXBYNYXEZIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124114 SCANS=21678 73.942291 3206.0 85.969856 5598.0 91.35302 2822.0 117.100029 2598.0 118.064987 46726.0 118.63662 3178.0 133.076096 34643.0 158.070938 13691.0 159.055267 4892.0 174.052521 11768.0 185.956818 2805.0 188.081345 4755.0 207.058502 12778.0 220.604996 4322.0 231.087387 32497.0 232.071915 3387.0 232.096115 5512.0 233.078339 3116.0 244.053864 13202.0 248.929184 2739.0 271.063416 4105.0 279.030182 31142.0 280.036835 4801.0 281.258026 2649.0 299.059235 5472.0 368.807404 3114.0 450.119507 2989.0 465.539978 26881.0 466.050568 2155900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124115 PEPMASS=289.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Epicatechin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124115 SCANS=21679 57.03405 26651.0 62.666981 2011.0 69.034218 3278.0 69.639931 2426.0 80.02655 3504.0 81.034248 29344.0 81.517906 2289.0 82.409157 2938.0 83.013634 32975.0 92.388199 2831.0 93.034492 17678.0 95.01368 6100.0 95.050018 41518.0 97.029488 69113.0 99.045509 2730.0 104.296387 3628.0 108.021477 9714.0 109.029457 251699.0 111.044739 2955.0 117.034531 4199.0 121.029327 37817.0 122.03685 11128.0 123.045097 206706.0 124.016327 3488.0 124.069359 2818.0 125.014137 4464.0 125.024277 130572.0 133.065689 2934.0 135.045181 20969.0 136.230545 2616.0 137.024292 79580.0 138.031616 13706.0 139.040009 45942.0 145.029404 15249.0 146.037003 10744.0 149.024292 32642.0 150.031952 17317.0 151.039978 78944.0 157.065628 3816.0 159.044983 26291.0 160.052902 18041.0 161.024628 6110.0 161.060913 43124.0 162.032242 16058.0 163.039642 11775.0 163.41362 2638.0 164.011475 31637.0 165.019119 28134.0 167.035019 5885.0 173.060852 10311.0 174.032349 4593.0 174.956192 2997.0 175.040634 12068.0 175.076416 17531.0 177.05513 4212.0 179.035156 33797.0 185.06105 11470.0 187.039841 37833.0 188.047974 29386.0 199.076019 4924.0 201.056671 5319.0 202.062592 17662.0 203.036377 5078.0 203.071304 73963.0 205.050446 41586.0 212.047668 3952.0 220.658417 2310.0 221.081711 30175.0 227.071564 15687.0 229.050018 2685.0 230.058304 4246.0 243.878906 3053.0 245.081909 132598.0 245.110092 5823.0 247.060623 5538.0 261.891327 3383.0 289.071686 589509.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124116 PEPMASS=291.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Epicatechin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124116 SCANS=21680 50.04636 2733.0 53.039021 5138.0 55.01836 29590.0 65.03894 25110.0 67.018311 3538.0 67.054527 45295.0 68.997498 51495.0 69.033791 5957.0 77.038948 4226.0 81.033798 5434.0 82.940804 2921.0 83.049492 31560.0 85.028526 16325.0 91.054153 43646.0 93.033607 38662.0 95.049187 84222.0 97.028152 16967.0 99.044083 5653.0 104.282532 3421.0 105.033417 19769.0 105.069557 7003.0 107.04895 7122.0 111.007439 6745.0 111.035744 3707.0 111.044037 91742.0 115.054222 39613.0 117.069901 3060.0 118.652519 3301.0 119.049057 188850.0 121.028282 3384.0 123.043968 1742636.0 127.038872 34308.0 131.048813 10935.0 133.028748 4363.0 133.064651 30778.0 135.044144 6719.0 137.023453 29306.0 137.059769 30118.0 139.038925 2493332.0 143.049118 87426.0 145.064484 3634.0 147.04393 543624.0 149.059464 11889.0 151.038879 56948.0 151.075424 15616.0 153.054672 23773.0 159.043823 18185.0 161.05954 247449.0 163.03862 46876.0 163.074875 3497.0 165.054489 375184.0 169.049423 32287.0 171.043533 2976.0 177.054489 25912.0 179.033279 3633.0 179.070007 63979.0 180.58551 2952.0 181.0495 22079.0 189.054565 60200.0 205.086441 5565.0 207.065033 101085.0 249.075943 33390.0 272.642914 3202.0 273.075989 41040.0 275.125275 2893.0 291.085846 258981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124117 PEPMASS=325.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Epicatechin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124117 SCANS=21681 51.505951 2018.0 60.300282 2169.0 62.6091 2211.0 76.976913 2233.0 77.523613 2155.0 82.415359 3502.0 90.172127 2389.0 94.654617 2180.0 95.050003 5206.0 97.029259 4539.0 104.303909 2332.0 109.029343 21411.0 118.672852 3023.0 123.044899 19377.0 125.024101 15929.0 137.023926 3231.0 151.040024 9357.0 161.060654 3661.0 165.0186 2641.0 188.632523 2242.0 203.071014 5384.0 205.051285 2356.0 210.904938 11252.0 245.081848 4975.0 256.909576 9783.0 289.07196 85479.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124118 PEPMASS=334.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(Cl)cc(Br)c1O INCHI=InChI=1S/C15H10BrClO2/c16-13-9-11(17)8-12(15(13)19)14(18)7-6-10-4-2-1-3-5-10/h1-9,19H/b7-6+ INCHIAUX=HVXYPRBDZPRCGP-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124118 SCANS=21682 50.165329 2477.0 66.744888 2548.0 78.918617 1703431.0 101.039558 4775.0 104.284363 3637.0 117.034767 35637.0 118.652344 2608.0 147.045212 19763.0 168.92926 49204.0 171.045593 3923.0 191.05043 24119.0 204.905991 235135.0 219.0448 14474.0 227.02713 53892.0 232.900864 14864.0 255.021606 16321.0 270.974396 2816.0 298.973236 5336.0 303.173737 2736.0 306.953094 293156.0 326.815979 2762.0 334.948273 1867748.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124119 PEPMASS=336.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(3-bromo-5-chloro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(Cl)cc(Br)c1O INCHI=InChI=1S/C15H10BrClO2/c16-13-9-11(17)8-12(15(13)19)14(18)7-6-10-4-2-1-3-5-10/h1-9,19H/b7-6+ INCHIAUX=HVXYPRBDZPRCGP-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124119 SCANS=21683 53.03915 6581.0 73.943359 2701.0 79.054512 34674.0 84.969353 3180.0 87.093147 2531.0 88.213333 2713.0 91.054558 23087.0 103.054291 341747.0 104.061951 13011.0 105.033691 6868.0 105.069717 2574.0 107.049294 23044.0 114.597931 2656.0 119.125214 2555.0 120.157928 2579.0 125.021347 3230.0 125.986656 32461.0 131.04924 349885.0 133.740372 2971.0 138.299637 3017.0 143.520691 2679.0 152.002777 16183.0 153.981461 28928.0 154.989563 12000.0 165.070419 12401.0 166.077866 4242.0 167.0858 6019.0 171.992203 119548.0 176.910202 234602.0 177.070084 4480.0 178.85376 2915.0 179.997818 25052.0 181.005173 27689.0 181.065781 6312.0 191.897949 17836.0 194.073715 11885.0 195.080597 34349.0 204.905365 16921.0 205.064865 73038.0 212.038193 34774.0 215.025757 23797.0 223.075378 369396.0 228.032349 3398.0 230.0504 4078.0 232.899902 1268783.0 239.025589 15398.0 240.033798 43366.0 241.040573 5828.0 243.020798 140610.0 250.909424 2950.0 257.036438 160913.0 258.044006 284820.0 258.91626 24775.0 318.952301 14636.0 321.938568 40450.0 336.962311 1218547.0 337.235962 12090.0 356.592957 2916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124120 PEPMASS=359.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-methyl-7-[(3-methylphenyl)methyl]-8-(2-oxopropylthio)-1,3,7-trihydropurine-2 ,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C17H18N4O3S/c1-10-5-4-6-12(7-10)8-21-13-14(18-17(21)25-9-11(2)22)20(3)16(24)19-15(13)23/h4-7H,8-9H2,1-3H3,(H,19,23,24) INCHIAUX=WDENMYGZHHHREL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124120 SCANS=21684 50.200901 2794.0 50.73711 2697.0 51.023499 5785.0 53.039101 37181.0 58.741589 2930.0 77.038963 5395.0 79.054497 172022.0 95.049332 17001.0 103.046867 5791.0 103.054169 104063.0 105.06987 3620821.0 105.349297 3279.0 125.034592 11031.0 136.199951 3824.0 166.044022 5793.0 223.715912 2815.0 225.152924 2932.0 237.043533 41398.0 255.053772 3343.0 285.06485 17303.0 359.116577 610492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124121 PEPMASS=357.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-methyl-7-[(3-methylphenyl)methyl]-8-(2-oxopropylthio)-1,3,7-trihydropurine-2 ,6-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)CSc1nc2c(c(O)nc(=O)n2C)n1Cc1cccc(C)c1 INCHI=InChI=1S/C17H18N4O3S/c1-10-5-4-6-12(7-10)8-21-13-14(18-17(21)25-9-11(2)22)20(3)16(24)19-15(13)23/h4-7H,8-9H2,1-3H3,(H,19,23,24) INCHIAUX=WDENMYGZHHHREL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124121 SCANS=21685 55.007721 2026.0 57.975262 111405.0 60.548168 3441.0 62.12598 2168.0 92.39286 2657.0 101.491203 2118.0 177.541367 2204.0 209.013641 4564.0 224.860916 11696.0 226.964554 2889.0 298.122803 2945.0 300.069794 2484.0 356.982117 4178.0 357.102539 9318.0 532.893616 2408.0 580.824829 2709.0 617.358032 2475.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124122 PEPMASS=212.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indoxyl sulfate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=S(=O)(O)Oc1c[nH]c2ccccc12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124122 SCANS=21686 53.27195 2524.0 55.04504 2510.0 56.46788 2046.0 73.951714 2254.0 74.200401 2076.0 79.957108 98251.0 80.956512 11830.0 80.964973 43035.0 81.953003 805195.0 81.961014 110660.0 82.4505 2718.0 82.960823 380306.0 82.969009 54688.0 92.050423 29799.0 104.280098 2766.0 118.029716 11470.0 120.045807 22231.0 131.028 2653.0 131.037415 21832.0 132.045609 240177.0 134.051224 25753.0 161.819748 2158.0 201.62735 2545.0 210.961761 2473.0 213.997711 546011.0 230.915283 2627.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124123 PEPMASS=429.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=15572-30-2 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3cc(Br)ccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=NLRXQZJJCPRATR-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124123 SCANS=21687 50.59407 3240.0 56.159939 2653.0 59.16613 2717.0 60.533051 3226.0 63.310291 2560.0 65.670731 2611.0 76.378731 2851.0 78.91864 1058840.0 82.3937 3979.0 83.306931 2943.0 89.084587 2925.0 92.37233 3573.0 108.792107 2852.0 135.233322 2865.0 161.045425 5873.0 182.191818 3126.0 212.806778 3242.0 219.960617 3312.0 220.960938 2265947.0 330.313171 2880.0 383.013397 22477.0 391.548431 3194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124124 PEPMASS=407.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=15572-30-2 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3cc(Br)ccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=NLRXQZJJCPRATR-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124124 SCANS=21688 56.96505 19348.0 58.35667 2701.0 61.028728 4629.0 67.054649 23091.0 69.033852 5469.0 69.070038 17673.0 79.054367 16230.0 81.070038 56435.0 83.049072 11897.0 83.085342 6345.0 83.504257 2851.0 84.959839 3414.0 85.028427 4230.0 91.03878 2810.0 91.054001 15280.0 92.354713 3434.0 93.069946 43002.0 95.049149 5008.0 95.085518 86611.0 97.028343 11224.0 97.10067 3770.0 98.975403 47921.0 104.257912 3652.0 105.06971 56058.0 107.085442 73866.0 109.100983 50197.0 110.975121 11411.0 111.080307 3712.0 116.985893 21173.0 117.069649 7059.0 119.085449 90691.0 121.101059 58186.0 121.366402 3013.0 123.079918 3019.0 123.116501 22306.0 124.990753 3487.0 125.095718 13858.0 128.985626 17200.0 129.069778 3396.0 131.001312 3684.0 131.085571 34171.0 133.101074 50191.0 135.116455 21620.0 137.132126 3429.0 143.00148 18844.0 143.085495 30624.0 145.100922 84373.0 146.996124 12535.0 147.116257 26455.0 149.132339 21451.0 151.111938 4111.0 152.98613 3063.0 155.084915 3250.0 157.101547 24432.0 157.932144 2819.0 158.109253 4343.0 158.996567 3618.0 159.11702 52688.0 161.012131 20201.0 161.132339 21081.0 163.147919 20755.0 169.100998 6064.0 170.996765 4508.0 171.116669 27163.0 173.132141 42373.0 175.147781 30190.0 177.006622 4204.0 177.163391 18356.0 181.100586 2932.0 183.116074 12833.0 185.012039 5055.0 185.132736 20895.0 187.128799 3531.0 187.147995 109867.0 189.163086 24314.0 191.142487 7072.0 197.13176 5337.0 199.147308 19383.0 201.008255 3243.0 201.163071 31669.0 203.021652 5375.0 203.178741 13583.0 205.158295 17819.0 207.174438 3737.0 208.547943 3343.0 208.566254 5365.0 211.147461 6100.0 213.163651 37917.0 215.179626 27143.0 217.158646 6243.0 217.194946 5647.0 219.017532 40854.0 223.147476 4135.0 225.162888 6723.0 227.179947 5790.0 229.158371 4422.0 231.174026 5040.0 233.18927 6063.0 237.028122 46160.0 238.097824 3087.0 239.178604 5086.0 241.193985 13822.0 243.017685 5015.0 243.210007 6024.0 253.195343 4624.0 255.210281 12339.0 257.190918 3588.0 261.027557 6537.0 267.209595 15517.0 273.028046 4335.0 279.037354 5669.0 281.2258 4666.0 283.204651 3614.0 287.045471 3903.0 294.519501 4862.0 295.017792 4197.0 303.395782 6532.0 311.23645 16585.0 349.28714 3738.0 379.333893 3583.0 383.085175 4539.0 389.319 35337.0 402.67511 3623.0 406.500641 11929.0 407.009247 1382650.0 407.329895 279958.0 425.09549 11732.0 448.035583 17027.0 448.101715 3509.0 555.087769 2887.0 601.963013 3173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124125 PEPMASS=383.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=15572-30-2 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc3cc(Br)ccc3c2)C(O)C(O)C1O INCHI=InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13+,14+,15-,16-/m1/s1 INCHIAUX=NLRXQZJJCPRATR-LYYZXLFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124125 SCANS=21689 63.98531 2817.0 69.244476 2904.0 78.918633 1650976.0 90.922829 2929.0 92.368103 3605.0 101.023804 3401.0 104.272301 2886.0 106.765373 3011.0 110.393883 2775.0 115.901672 3251.0 127.647148 2791.0 150.953857 6270.0 161.045456 6305.0 178.949173 6430.0 208.828568 12855.0 217.822357 2794.0 220.621246 3189.0 220.727478 3679.0 220.960892 2789570.0 241.506546 2848.0 246.933731 3141.0 270.845459 2918.0 303.426178 5119.0 384.001556 3773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124126 PEPMASS=199.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylthiopurine-6,8-diol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(O)c2nc(O)[nH]c2n1 INCHI=InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12) INCHIAUX=ABNKHLJAVYVWBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124126 SCANS=21690 52.90527 2592.0 55.02956 90462.0 55.032421 4917.0 58.995609 4723.0 59.990761 5956.0 60.62664 2484.0 62.830109 2967.0 66.742767 3443.0 68.024834 14073.0 69.008682 121022.0 69.904861 2887.0 70.040321 304005.0 71.024246 3153.0 71.582352 2923.0 72.044807 11300.0 72.937729 2897.0 74.00621 529229.0 74.096733 92769.0 76.02198 17391.0 80.024551 16286.0 83.024162 7185.0 83.0858 7395.0 86.006073 103998.0 86.012131 3380.0 91.03257 12454.0 95.035339 38252.0 96.019302 20031.0 97.027527 4247.0 98.034912 440296.0 100.075722 21547.0 103.03244 3066.0 108.019333 13847.0 109.002724 9399.0 110.058723 6543.0 117.011513 12308.0 123.029991 274432.0 124.038132 13685.0 125.002373 5022.0 125.022087 5022.0 126.012207 24941.0 126.029663 390890.0 128.015213 3314.0 128.027603 4643.0 140.999023 15801.0 141.04097 4850.0 143.038544 654379.0 144.022507 109337.0 151.024887 698128.0 152.009918 3584.0 152.033203 32183.0 156.00975 18995.0 156.022934 26993.0 165.993622 21481.0 169.035431 591319.0 171.03331 1554484.0 173.817444 3307.0 181.017303 14324.0 184.004318 71845.0 199.028214 4643010.0 199.18071 29555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124127 PEPMASS=197.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methylthiopurine-6,8-diol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(O)c2nc(O)[nH]c2n1 INCHI=InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12) INCHIAUX=ABNKHLJAVYVWBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124127 SCANS=21691 57.975189 218380.0 65.014236 2333.0 69.009071 2728.0 89.831177 2115.0 92.382919 3248.0 92.939079 2253.0 94.566528 2187.0 96.019623 2549.0 104.290222 2376.0 108.020187 28539.0 123.007347 20446.0 124.01532 58583.0 136.219788 2997.0 138.984512 3627.0 151.026031 36627.0 172.558319 2101.0 181.990616 681148.0 187.003586 2161.0 197.014023 356606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124128 PEPMASS=397.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylthiopurine-6,8-diol CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(O)c2nc(O)[nH]c2n1 INCHI=InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12) INCHIAUX=ABNKHLJAVYVWBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124128 SCANS=21692 51.690739 2388.0 67.202499 2204.0 67.831772 2336.0 70.040817 2798.0 73.953423 2431.0 74.006622 4776.0 90.349892 2295.0 98.035027 5018.0 123.030243 4769.0 143.039307 11242.0 151.025192 23316.0 169.035904 21627.0 171.033554 53476.0 197.874817 2780.0 199.028397 280860.0 209.763641 5241.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124129 PEPMASS=395.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methylthiopurine-6,8-diol CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1nc(O)c2nc(O)[nH]c2n1 INCHI=InChI=1S/C6H6N4O2S/c1-13-6-9-3-2(4(11)10-6)7-5(12)8-3/h1H3,(H3,7,8,9,10,11,12) INCHIAUX=ABNKHLJAVYVWBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124129 SCANS=21693 57.97509 3144.0 66.742844 3034.0 70.308609 2106.0 74.529198 2269.0 102.063248 2305.0 104.285683 3622.0 107.821068 2374.0 120.814987 2181.0 121.334602 2277.0 130.033951 2101.0 154.804016 2419.0 181.990311 40989.0 196.994904 3423.0 197.014267 57291.0 252.971573 42758.0 276.968201 2374.0 280.966858 33608.0 326.972687 5238.0 348.955139 20047.0 550.578796 2654.0 678.789612 2538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124130 PEPMASS=414.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(2-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)Oc1ccccc1 INCHI=InChI=1S/C25H23N3O3/c1-17-9-5-7-13-21(17)27-24(29)23(28-25(30)31-19-10-3-2-4-11-19)15-18-16-26-22-14-8-6-12-20(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=JKDOSSDQZVGBRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124130 SCANS=21694 53.021912 2932.0 53.039051 36908.0 53.803162 2591.0 67.054466 4190.0 70.13752 2969.0 70.294197 2558.0 81.033783 3092.0 90.379257 2561.0 91.054314 4313.0 95.049202 591800.0 99.516243 2809.0 108.080727 18696.0 115.054024 14924.0 119.049423 5867.0 130.054718 4824.0 130.065094 120147.0 132.080475 24938.0 140.048859 11523.0 142.065094 27370.0 143.07283 5854.0 148.039398 5803.0 152.348923 2494.0 156.068115 3791.0 157.075974 128816.0 157.090744 4938.0 158.059921 6898.0 158.08374 11328.0 159.092117 12800.0 160.075363 14631.0 167.060272 103377.0 170.059845 56858.0 185.070801 1396294.0 203.986542 2891.0 213.065933 40462.0 266.975128 2981.0 279.112366 875488.0 307.107178 136779.0 370.96759 3430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124131 PEPMASS=436.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(2-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)Oc1ccccc1 INCHI=InChI=1S/C25H23N3O3/c1-17-9-5-7-13-21(17)27-24(29)23(28-25(30)31-19-10-3-2-4-11-19)15-18-16-26-22-14-8-6-12-20(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=JKDOSSDQZVGBRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124131 SCANS=21695 51.718521 2795.0 60.665581 2690.0 67.48774 3161.0 69.907227 2541.0 74.482643 2975.0 85.115547 2573.0 92.388496 4755.0 121.364693 2794.0 129.84108 2841.0 130.065033 5108.0 171.841415 2681.0 185.070908 3472.0 202.6754 2769.0 301.090851 4288.0 342.120819 219145.0 416.404327 3034.0 436.162476 3137445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124132 PEPMASS=448.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(2-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)Oc1ccccc1 INCHI=InChI=1S/C25H23N3O3/c1-17-9-5-7-13-21(17)27-24(29)23(28-25(30)31-19-10-3-2-4-11-19)15-18-16-26-22-14-8-6-12-20(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=JKDOSSDQZVGBRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124132 SCANS=21696 67.394333 2390.0 72.008682 2870.0 74.554573 2568.0 106.066589 4634.0 135.250641 2565.0 136.233185 3144.0 142.066803 4760.0 151.690216 2526.0 160.437378 2755.0 161.072113 10108.0 168.644653 2296.0 188.058792 5779.0 189.068069 5568.0 233.490097 2748.0 275.116821 2779.0 282.913269 2759.0 318.125305 57276.0 418.396729 2543.0 437.778839 2684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124133 PEPMASS=458.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-indol-3-yl-N-(2-methylphenyl)-2-(phenoxycarbonylamino)propanamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N=C(O)C(Cc1c[nH]c2ccccc12)N=C(O)Oc1ccccc1 INCHI=InChI=1S/C25H23N3O3/c1-17-9-5-7-13-21(17)27-24(29)23(28-25(30)31-19-10-3-2-4-11-19)15-18-16-26-22-14-8-6-12-20(18)22/h2-14,16,23,26H,15H2,1H3,(H,27,29)(H,28,30) INCHIAUX=JKDOSSDQZVGBRR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124133 SCANS=21697 82.414207 2642.0 104.304703 2975.0 193.954147 2936.0 318.126038 2526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124134 PEPMASS=554.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-{[2-nitro-4-(trifluoromethyl)phenyl]ami no}ethyl)benzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H24F3N3O6/c1-15-23(25(34)38-12-11-37-2)19-14-22(33)17-5-3-4-6-18(17)24(19)31(15)10-9-30-20-8-7-16(26(27,28)29)13-21(20)32(35)36/h3-8,13-14,30,33H,9-12H2,1-2H3 INCHIAUX=JGOJTBPAOBXZOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124134 SCANS=21698 61.099689 2675.0 73.948769 3157.0 92.372513 3680.0 104.280907 3523.0 149.96312 2837.0 183.425812 2589.0 309.771942 2839.0 554.149841 1045870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124135 PEPMASS=530.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-{[2-nitro-4-(trifluoromethyl)phenyl]ami no}ethyl)benzo[g]indole-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H24F3N3O6/c1-15-23(25(34)38-12-11-37-2)19-14-22(33)17-5-3-4-6-18(17)24(19)31(15)10-9-30-20-8-7-16(26(27,28)29)13-21(20)32(35)36/h3-8,13-14,30,33H,9-12H2,1-2H3 INCHIAUX=JGOJTBPAOBXZOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124135 SCANS=21699 65.998016 7080.0 71.465157 3443.0 72.196533 3329.0 73.965973 3860.0 82.413696 3352.0 85.709869 2877.0 88.10347 3408.0 92.389847 2863.0 104.300667 3900.0 112.006523 13366.0 118.673767 3159.0 141.035095 3755.0 145.020447 4204.0 146.937317 3085.0 151.010971 3233.0 152.018753 39413.0 161.016846 3090.0 165.203217 3002.0 166.066223 19161.0 167.049759 21550.0 172.02507 29836.0 172.040359 38887.0 173.015503 14359.0 180.01387 43761.0 181.021561 74834.0 181.053131 15971.0 182.061172 11651.0 183.017624 22879.0 184.039719 7421.0 184.076813 13032.0 184.246567 3089.0 185.03302 48140.0 189.027069 26506.0 191.041641 4694.0 192.045746 30179.0 193.021317 16137.0 194.060974 484607.0 195.049805 5173.0 195.068832 137797.0 196.07663 160308.0 198.039856 11172.0 198.05751 5339.0 199.047409 6742.0 200.020142 311176.0 201.027634 108128.0 205.022537 38198.0 206.061691 13877.0 208.076553 28016.0 208.280762 3784.0 208.300873 18889.0 209.048264 5182.0 210.056519 32946.0 211.064514 6915.0 212.071548 36296.0 213.028 147060.0 221.048019 18905.0 222.056 275269.0 223.063293 35330.0 224.071518 17039.0 226.051132 4057.0 230.030365 106970.0 236.070557 4082.0 238.050995 85572.0 239.058243 32227.0 240.066315 11669.0 266.082031 28297.0 283.085602 5578.0 296.09375 24429.0 297.100403 320336.0 298.108185 612666.0 310.108185 50735.0 312.123901 74147.0 324.12384 4575.0 338.100311 4374.0 349.083435 4070.0 376.06955 32967.0 377.077332 13285.0 390.085327 25684.0 392.10141 126036.0 404.061523 25669.0 405.073395 5754.0 418.080139 61399.0 419.088745 23690.0 420.096741 13018.0 464.119385 3429.0 494.131409 25990.0 495.139252 19263.0 530.15448 287469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124136 PEPMASS=532.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-{[2-nitro-4-(trifluoromethyl)phenyl]ami no}ethyl)benzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H24F3N3O6/c1-15-23(25(34)38-12-11-37-2)19-14-22(33)17-5-3-4-6-18(17)24(19)31(15)10-9-30-20-8-7-16(26(27,28)29)13-21(20)32(35)36/h3-8,13-14,30,33H,9-12H2,1-2H3 INCHIAUX=JGOJTBPAOBXZOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124136 SCANS=21700 50.058701 2473.0 54.598789 2505.0 104.893013 2451.0 109.748543 2905.0 113.628967 2816.0 118.052422 3930.0 118.065514 3452.0 134.047394 26883.0 134.057205 2947.0 136.872406 2979.0 140.030106 13975.0 148.03688 45178.0 159.028717 19377.0 160.035889 11354.0 167.041199 35009.0 167.071808 5065.0 168.080414 12355.0 172.03656 18952.0 175.047516 43177.0 176.031219 4579.0 179.643555 2730.0 183.036255 36806.0 186.038223 45908.0 186.055603 5257.0 187.046951 119330.0 189.026443 12563.0 196.075485 88824.0 199.219025 2758.0 203.042328 34787.0 209.081177 4356.0 210.090485 13478.0 215.041992 6510.0 223.062134 12809.0 224.070267 335006.0 233.053207 28337.0 252.084106 2903.0 372.516266 3035.0 421.095673 3264.0 456.115723 520573.0 532.157898 5144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124137 PEPMASS=576.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-(2-{[2-nitro-4-(trifluoromethyl)phenyl]ami no}ethyl)benzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H24F3N3O6/c1-15-23(25(34)38-12-11-37-2)19-14-22(33)17-5-3-4-6-18(17)24(19)31(15)10-9-30-20-8-7-16(26(27,28)29)13-21(20)32(35)36/h3-8,13-14,30,33H,9-12H2,1-2H3 INCHIAUX=JGOJTBPAOBXZOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124137 SCANS=21701 54.666729 2463.0 61.760719 2544.0 88.139267 2643.0 104.296379 3531.0 129.356567 2608.0 222.057068 4455.0 298.107758 13462.0 392.102051 3776.0 470.541199 2568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124138 PEPMASS=224.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[benzylamino]butanedioic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16) INCHIAUX=RKSKSWSMXZYPFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124138 SCANS=21702 51.02356 13637.0 62.015469 5908.0 63.023418 24930.0 65.039017 416885.0 88.039597 38890.0 89.039047 11693.0 90.046799 13717.0 91.054413 32281176.0 91.27906 7955.0 102.948853 7545.0 118.674767 6962.0 132.028656 28328.0 132.958694 6556.0 155.974503 24007.0 164.070312 107415.0 177.955719 12362.0 178.086044 123740.0 200.972092 15228.0 210.011612 12421.0 224.091537 2252389.0 225.042175 7642.0 226.043335 173438.0 228.021744 48278.0 232.625366 6971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124139 PEPMASS=222.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[benzylamino]butanedioic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16) INCHIAUX=RKSKSWSMXZYPFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124139 SCANS=21703 50.06955 2753.0 55.018539 11158.0 57.164791 2677.0 59.013451 128026.0 59.984921 6314.0 69.308983 2811.0 71.013611 762611.0 72.167 2807.0 73.029282 743061.0 73.971527 3319.0 86.024567 28115.0 87.008537 3348.0 90.249542 2990.0 91.055344 6082.0 93.034401 12454.0 96.993088 11352.0 99.008362 9490.0 112.00412 23824.0 115.003693 1192654.0 116.05069 13997.0 116.098534 2866.0 117.070808 20051.0 118.679176 2898.0 130.066101 12003.0 132.081787 78166.0 135.045227 3306.0 146.061554 6332.0 158.061127 6668.0 160.076569 76444.0 162.055847 121832.0 176.071777 16107.0 178.08725 1910992.0 204.06636 123998.0 221.841431 10210.0 222.077179 2945396.0 233.582886 3697.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124140 PEPMASS=246.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[benzylamino]butanedioic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16) INCHIAUX=RKSKSWSMXZYPFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124140 SCANS=21704 82.411201 2157.0 91.098923 2292.0 92.390457 2566.0 95.881882 1849.0 139.000259 12182.0 186.051834 2494.0 201.393051 2027.0 211.295624 3332.0 246.073273 65881.0 247.589035 2015.0 267.017792 2027.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124141 PEPMASS=429.298 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deoxycholic acid methyl ester CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=ZHUOOEGSSFNTNP-JMKDMENQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124141 SCANS=21705 85.689537 2314.0 99.524162 2533.0 104.296883 2978.0 145.448578 2606.0 187.295654 2813.0 210.76561 5464.0 361.287903 2660.0 390.68396 3121.0 429.297058 1857369.0 447.308258 53874.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124142 PEPMASS=389.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Deoxycholic acid methyl ester CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=ZHUOOEGSSFNTNP-JMKDMENQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124142 SCANS=21706 53.039169 3681.0 55.05471 35052.0 67.050758 3252.0 67.054626 72578.0 69.070328 28097.0 73.065224 19266.0 79.054466 54693.0 81.064903 5941.0 81.070122 159858.0 83.049049 4255.0 83.085617 26709.0 85.06485 13179.0 87.97541 3021.0 91.054314 50216.0 92.392693 3850.0 93.07 121072.0 95.085579 129189.0 97.064629 4621.0 97.10112 4830.0 99.080597 10812.0 104.304703 2549.0 105.069794 95866.0 107.085419 121531.0 109.064171 6331.0 109.101067 92593.0 111.080269 3907.0 115.075058 17843.0 117.069687 3359.0 119.085487 106276.0 121.101089 91446.0 123.080322 5224.0 123.116386 16379.0 131.085098 28528.0 133.101196 89678.0 135.080612 5004.0 135.11673 92376.0 136.23027 3879.0 137.096024 3376.0 137.131775 4302.0 141.089294 4050.0 143.08461 6680.0 145.101242 47567.0 147.116837 89116.0 149.096222 11038.0 149.132721 43510.0 151.111053 3510.0 155.085861 4692.0 155.106049 3014.0 157.100983 12558.0 159.116714 48714.0 161.132339 60553.0 163.111694 5365.0 163.147858 22108.0 165.126923 2975.0 167.106613 4853.0 169.099792 12350.0 169.117432 3077.0 171.116791 6456.0 173.132477 26665.0 175.110809 4258.0 175.147675 37229.0 177.127411 6264.0 177.163788 4699.0 181.120941 3561.0 183.11673 5887.0 185.131805 17165.0 187.148529 32327.0 189.163681 26538.0 191.142456 3494.0 193.122406 9625.0 195.138 4950.0 197.132095 4833.0 199.146667 5709.0 201.163971 34134.0 203.143661 4038.0 203.178787 16959.0 207.136856 4784.0 208.672699 8246.0 209.152603 18543.0 211.147797 19250.0 213.161865 4029.0 215.17897 34099.0 217.195221 4526.0 221.153137 15831.0 225.163177 3926.0 227.178207 4799.0 229.157883 11050.0 229.194656 20423.0 235.168961 20076.0 243.174026 5093.0 243.210052 19198.0 247.169449 4386.0 249.184952 4156.0 257.1875 3475.0 261.184875 19220.0 271.173737 2831.0 275.200348 13467.0 277.215393 4375.0 279.20932 3228.0 289.214935 14699.0 311.272461 28548.0 321.257416 42097.0 339.267609 120721.0 357.277252 76870.0 371.293915 423493.0 389.190826 4164.0 389.253693 10902.0 389.305389 72216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124143 PEPMASS=451.307 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Deoxycholic acid methyl ester CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21+,22+,24+,25-/m1/s1 INCHIAUX=ZHUOOEGSSFNTNP-JMKDMENQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124143 SCANS=21707 101.155502 2497.0 102.591637 2399.0 104.845207 2470.0 158.576752 2720.0 192.761551 2525.0 357.941345 2579.0 565.169067 3011.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124144 PEPMASS=500.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(3-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C27H24BrN3O2/c1-18-22(23-12-5-6-13-24(23)30-18)14-15-29-27(33)25(16-19-8-3-2-4-9-19)31-26(32)20-10-7-11-21(28)17-20/h2-13,16-17,30H,14-15H2,1H3,(H,29,33)(H,31,32)/b25-16- INCHIAUX=ASGNCWOMXZKUJQ-XYGWBWBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124144 SCANS=21708 52.234291 2507.0 61.987961 3078.0 77.049271 2729.0 78.918671 1154282.0 79.102364 2745.0 101.039833 4533.0 113.309929 2484.0 116.050529 76575.0 117.034523 14123.0 156.08197 5548.0 173.108139 48203.0 187.051025 86452.0 197.956131 16997.0 199.087769 15046.0 208.445511 8669.0 208.948669 4925.0 220.078476 3493.0 240.878693 2952.0 265.822174 3254.0 272.991791 127706.0 300.002197 6276.0 305.27771 2815.0 324.998291 72955.0 339.015442 3621.0 343.007721 6481.0 344.140564 34359.0 470.900452 2688.0 482.088287 4227.0 500.098236 686682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124145 PEPMASS=502.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(3-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C27H24BrN3O2/c1-18-22(23-12-5-6-13-24(23)30-18)14-15-29-27(33)25(16-19-8-3-2-4-9-19)31-26(32)20-10-7-11-21(28)17-20/h2-13,16-17,30H,14-15H2,1H3,(H,29,33)(H,31,32)/b25-16- INCHIAUX=ASGNCWOMXZKUJQ-XYGWBWBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124145 SCANS=21709 50.015652 42896.0 51.023521 44806.0 55.018318 28071.0 66.750893 4532.0 67.568153 4133.0 76.031326 6037.0 76.527313 4342.0 79.018143 26218.0 80.026207 8239.0 89.038628 8369.0 89.435364 3958.0 91.054329 19121.0 94.041443 42891.0 98.03611 17979.0 112.015732 18981.0 115.054428 33421.0 116.061729 5036.0 117.057472 35267.0 117.070091 65903.0 129.070206 8300.0 130.065384 68383.0 130.949173 167808.0 131.073776 9309.0 131.085083 58505.0 132.08049 9533.0 141.069336 41809.0 142.06575 6772.0 143.073044 1036510.0 144.044373 18324.0 144.081009 18860.0 154.949707 23334.0 156.081451 35057.0 157.088242 48329.0 158.096481 13184465.0 158.944336 8735.0 162.054901 131215.0 171.102768 5911.0 172.959824 130926.0 173.106689 18844.0 175.123016 832353.0 182.943954 7834522.0 184.941833 82415.0 190.050278 9503.0 300.002167 17189.0 311.481262 5136.0 327.99649 2309444.0 329.993896 22130.0 484.098999 6549.0 502.10675 6266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124146 PEPMASS=524.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(3-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C27H24BrN3O2/c1-18-22(23-12-5-6-13-24(23)30-18)14-15-29-27(33)25(16-19-8-3-2-4-9-19)31-26(32)20-10-7-11-21(28)17-20/h2-13,16-17,30H,14-15H2,1H3,(H,29,33)(H,31,32)/b25-16- INCHIAUX=ASGNCWOMXZKUJQ-XYGWBWBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124146 SCANS=21710 52.47308 2864.0 56.965309 7219.0 61.145828 3154.0 63.93903 3500.0 74.601448 3290.0 76.092911 3278.0 104.296661 4443.0 120.878532 4974.0 143.072769 20945.0 144.07724 3942.0 158.096451 61401.0 159.100296 6278.0 184.941864 3748.0 197.104492 65842.0 239.933258 3692.0 255.836014 3617.0 270.207855 3490.0 523.082581 5911.0 523.59137 28092.0 524.094543 6431326.0 527.216125 4801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124147 PEPMASS=536.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-2-[(3-bromophenyl)carbonylamino]-N-[2-(2-methylindol-3-yl)ethyl]-3-phenyl prop-2-enamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccccc2c1CCN=C(O)C(=Cc1ccccc1)N=C(O)c1cccc(Br)c1 INCHI=InChI=1S/C27H24BrN3O2/c1-18-22(23-12-5-6-13-24(23)30-18)14-15-29-27(33)25(16-19-8-3-2-4-9-19)31-26(32)20-10-7-11-21(28)17-20/h2-13,16-17,30H,14-15H2,1H3,(H,29,33)(H,31,32)/b25-16- INCHIAUX=ASGNCWOMXZKUJQ-XYGWBWBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124147 SCANS=21711 78.918716 114659.0 78.923981 3766.0 80.916687 13949.0 104.309273 3914.0 116.0504 4009.0 118.681709 2384.0 142.991669 2945.0 144.456207 2912.0 173.10817 6486.0 178.143845 2557.0 187.051361 22022.0 194.051498 2655.0 197.955154 3769.0 210.054108 5383.0 232.651749 3045.0 236.079666 3031.0 247.27327 2536.0 272.990997 20162.0 319.983917 2680.0 324.999542 10979.0 500.097809 164564.0 527.661011 2882.0 948.64209 2934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124148 PEPMASS=334.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-oxochromen-3-yl)-N-[3-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1C(O)=Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C17H10F3NO3/c18-17(19,20)11-5-3-6-12(9-11)21-15(22)13-8-10-4-1-2-7-14(10)24-16(13)23/h1-9H,(H,21,22) INCHIAUX=JXUJVKNPEQUAAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124148 SCANS=21712 51.02338 26862.0 53.038971 13823.0 54.723011 2343.0 73.946251 2790.0 75.023064 12477.0 77.038872 42075.0 89.038673 124385.0 89.062729 2826.0 91.054413 18625.0 100.041191 2985.0 101.038368 12619.0 105.03344 3174.0 119.048897 16693.0 129.03334 34615.0 129.04451 50193.0 143.543991 3333.0 145.028046 152286.0 159.704605 2656.0 173.022949 64804.0 191.033676 2961123.0 193.037781 4367.0 247.062027 4739.0 296.051727 19772.0 316.057678 85852.0 334.067535 122707.0 334.20047 2566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124149 PEPMASS=332.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-oxochromen-3-yl)-N-[3-(trifluoromethyl)phenyl]carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2cc1C(O)=Nc1cccc(C(F)(F)F)c1 INCHI=InChI=1S/C17H10F3NO3/c18-17(19,20)11-5-3-6-12(9-11)21-15(22)13-8-10-4-1-2-7-14(10)24-16(13)23/h1-9H,(H,21,22) INCHIAUX=JXUJVKNPEQUAAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124149 SCANS=21713 65.366096 2444.0 73.951149 2573.0 82.059982 2597.0 82.436722 2147.0 92.37606 2540.0 100.487579 2275.0 109.60199 2259.0 117.034523 255888.0 118.382713 2349.0 131.297729 2195.0 136.207428 2502.0 139.411194 2600.0 145.029282 86749.0 145.041534 4365.0 161.025269 9364.0 205.438034 2440.0 212.033554 17919.0 217.087067 2303.0 264.064026 3018.0 268.059021 4071.0 288.063446 47349.0 332.053772 87745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124150 PEPMASS=434.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-4-16-7-5-6-15(3)19(16)26-18(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)17-10-8-14(2)9-11-17/h5-11,13H,4,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=DKRHILRFORRVNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124150 SCANS=21714 50.289631 2671.0 66.449318 2474.0 92.363373 3444.0 97.32132 2760.0 127.737068 3054.0 130.065109 16923.0 143.072556 15116.0 144.080582 33075.0 148.07486 4631.0 150.03656 4805.0 157.075592 5898.0 157.088745 4625.0 157.77449 3335.0 158.060211 6920.0 158.08374 3912.0 158.096405 33103.0 159.067215 3897.0 162.021713 3555.0 162.036697 81500.0 164.052444 5945.0 169.075333 3761.0 172.085709 26119.0 174.036896 3470.0 175.032272 6332.0 184.086411 4626.0 185.09494 4362.0 189.047623 81138.0 190.03157 100407.0 193.042633 41055.0 195.074463 3458.0 198.065338 10659.0 202.042694 17997.0 211.074997 4395.0 212.081436 342280.0 213.089966 36567.0 216.058609 58311.0 217.04187 6680.0 217.618179 3520.0 230.037781 174795.0 237.077164 16553.0 238.084366 40899.0 239.091965 3479.0 244.053314 1058019.0 253.05423 4744.0 256.040588 4105.0 257.048553 100962.0 262.06134 23681.0 271.038208 10245.0 271.064026 633290.0 299.058899 1426677.0 416.153992 13692.0 434.163208 61085.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124151 PEPMASS=432.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-4-16-7-5-6-15(3)19(16)26-18(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)17-10-8-14(2)9-11-17/h5-11,13H,4,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=DKRHILRFORRVNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124151 SCANS=21715 50.471081 3049.0 57.975201 104110.0 60.974682 4143.0 65.014076 168546.0 65.998123 96328.0 66.746117 3376.0 68.013634 12815.0 69.008926 3592.0 69.548286 2553.0 82.404282 4578.0 92.025169 96517.0 92.385658 3174.0 93.008949 5602.0 95.978142 4311.0 96.986282 6380.0 107.012733 4863.0 131.061417 6395.0 135.030807 5021.0 155.061157 947585.0 156.056274 21095.0 165.995071 3519.0 172.077774 4252.0 182.071762 69215.0 187.032913 53740.0 197.058578 64400.0 198.067368 32091.0 206.06398 107677.0 211.487656 3686.0 214.043915 20641.0 223.062469 5165.0 225.077774 959685.0 228.022018 22999.0 230.039185 6689.0 236.070419 7253.0 237.078491 6411.0 241.072433 77283.0 255.034119 241024.0 256.041931 333346.0 257.049896 292895.0 269.050903 17838.0 271.065521 47063.0 297.044891 58232.0 350.243256 3904.0 358.166077 38442.0 389.139099 3734.0 432.149567 452047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124152 PEPMASS=456.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(6-ethyl-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-4-16-7-5-6-15(3)19(16)26-18(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)17-10-8-14(2)9-11-17/h5-11,13H,4,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=DKRHILRFORRVNP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124152 SCANS=21716 72.156754 2786.0 73.948013 2974.0 79.392159 2706.0 81.735924 3349.0 119.747162 3284.0 151.318985 3623.0 169.827637 2870.0 173.782761 2751.0 174.476608 2525.0 220.615601 2926.0 249.074341 6210.0 279.030121 100970.0 280.038635 20875.0 289.069489 2994.0 321.04071 5630.0 436.128021 14213.0 456.145416 2312262.0 469.322388 2898.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124153 PEPMASS=639.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4alpha-PMA CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-LQLWEASQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124153 SCANS=21717 53.03896 8020.0 55.054642 13020.0 57.070259 5141.0 57.168449 4219.0 60.94038 4071.0 67.054688 13904.0 69.033768 25606.0 69.070107 4898.0 76.192833 3621.0 79.054497 28415.0 81.070068 8385.0 82.404869 3991.0 83.049301 19576.0 83.085663 5027.0 91.054337 33292.0 92.385139 3325.0 93.069862 23000.0 95.04908 6813.0 95.085487 14609.0 105.069862 52360.0 107.048691 7735.0 107.085457 47957.0 109.028122 4781.0 109.064903 6150.0 115.054428 15766.0 117.069748 19651.0 119.085693 16649.0 121.064636 22719.0 121.100677 16621.0 123.08046 3488.0 127.578667 3510.0 128.061981 15222.0 129.069611 18124.0 131.085648 28033.0 132.018723 3561.0 133.064713 7810.0 133.101578 18048.0 134.184265 3833.0 135.080078 27504.0 141.069901 14597.0 142.077927 15324.0 143.085388 28218.0 143.289795 3808.0 144.092865 3630.0 145.065033 33381.0 145.101135 24300.0 147.080414 8221.0 149.095871 6266.0 153.069489 4651.0 155.085587 21225.0 156.09317 7331.0 157.101212 24176.0 158.071777 4997.0 159.080521 30830.0 159.116516 12937.0 161.059143 5104.0 161.095795 6527.0 163.075256 20428.0 165.070053 19536.0 166.077774 7101.0 167.085388 21621.0 169.101196 17561.0 171.080475 21903.0 171.116928 14630.0 172.087952 7582.0 173.096695 6251.0 175.074661 5377.0 178.077103 4580.0 179.085861 21926.0 180.09343 22638.0 181.101166 31400.0 183.080582 5241.0 183.117035 18298.0 185.096252 22948.0 186.104355 4998.0 187.110886 6194.0 192.092712 14102.0 193.101685 25018.0 194.109711 7746.0 195.080368 6350.0 195.116257 49312.0 197.096222 5985.0 199.111206 27633.0 201.127228 5336.0 205.100952 4926.0 206.108627 5007.0 207.116364 28358.0 208.088821 15062.0 208.125198 7039.0 209.0952 14423.0 209.132629 14674.0 210.104675 6181.0 211.111893 6274.0 213.126266 4405.0 217.101471 20372.0 218.1091 3963.0 219.117203 5519.0 221.096497 4922.0 221.132721 3889.0 222.104279 6825.0 222.139328 7527.0 223.111023 22717.0 223.14798 13046.0 225.126816 4379.0 228.905762 4075.0 231.118698 4299.0 232.124176 6776.0 235.111404 22092.0 236.117935 5838.0 237.090866 4383.0 237.164612 6779.0 241.12085 5758.0 245.096054 4519.0 247.148178 6978.0 249.130096 3811.0 250.134201 16710.0 255.174591 8239.0 265.157898 13039.0 283.167877 4940.0 293.153381 7610.0 311.165375 6496.0 333.144043 42690.0 351.156128 366439.0 369.16568 7398.0 411.176819 165524.0 411.238159 7919.0 512.193481 3846.0 579.364685 455576.0 639.385742 3303424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124154 PEPMASS=661.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4alpha-PMA CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-LQLWEASQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124154 SCANS=21718 52.258629 2837.0 59.01334 6590.0 90.471008 3116.0 92.399223 3539.0 144.326004 3546.0 189.198471 2767.0 217.123215 3407.0 227.20253 5519.0 237.911514 3159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124155 PEPMASS=617.405 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4alpha-PMA CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-LQLWEASQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124155 SCANS=21719 53.03912 3193.0 55.018311 4881.0 55.054699 6077.0 57.070332 3243.0 67.054604 13502.0 69.033852 30921.0 69.070427 3613.0 79.054451 29627.0 81.070007 17178.0 83.049248 12687.0 85.777382 3673.0 91.054131 38083.0 93.069923 36503.0 95.049133 7079.0 95.085564 6181.0 97.064789 4424.0 99.057518 3240.0 103.054413 4272.0 105.069733 72822.0 107.04879 3932.0 107.08548 58852.0 109.065033 25203.0 111.044037 3019.0 115.054108 6268.0 117.069611 19975.0 119.085541 22484.0 121.064438 43964.0 121.101067 159460.0 123.080421 7490.0 125.059547 7813.0 128.062302 3192.0 129.070053 5472.0 131.085403 25556.0 133.064804 14528.0 133.100952 7630.0 135.080231 17466.0 136.40274 2843.0 137.059052 3596.0 139.074921 6187.0 141.069748 4789.0 142.077438 6119.0 143.085281 18587.0 145.064621 6264.0 145.100952 21582.0 147.080658 6423.0 149.095886 79758.0 153.068756 3876.0 154.076187 3791.0 155.085358 14171.0 156.093384 12303.0 157.101181 20531.0 159.080292 20802.0 159.116913 6083.0 161.059311 4796.0 161.095612 18667.0 163.075043 26947.0 163.110535 4738.0 165.069427 14109.0 166.077438 12193.0 167.085129 7645.0 168.092636 4911.0 169.100739 14997.0 171.08017 11421.0 171.116379 25915.0 172.087677 3596.0 173.095978 18022.0 173.131744 14957.0 177.09108 3950.0 179.085648 12937.0 180.093216 14254.0 181.085083 4703.0 181.100861 15466.0 183.11618 11402.0 184.088013 5857.0 185.096039 17110.0 187.111908 7350.0 192.092789 5966.0 193.100998 13757.0 195.080338 5507.0 195.116257 18340.0 197.095551 15457.0 197.13205 3427.0 199.112137 28385.0 201.090973 4436.0 201.127548 17611.0 205.100906 3711.0 207.116302 20049.0 208.08815 12012.0 208.125229 5151.0 209.095413 17565.0 209.131912 4952.0 210.103363 13325.0 211.110657 7298.0 213.090363 4611.0 213.126343 4894.0 217.100632 14446.0 218.109604 3829.0 219.11615 4433.0 221.095078 4799.0 222.102432 4247.0 222.140854 4226.0 223.111786 28729.0 225.126953 7216.0 227.106415 14633.0 232.125153 7172.0 235.111557 15824.0 236.119064 5489.0 237.125778 4521.0 237.164154 6356.0 239.104156 3305.0 241.121719 22688.0 245.095078 4733.0 247.148087 7226.0 250.135178 6799.0 251.142975 5738.0 253.122833 15194.0 265.157532 39895.0 269.118896 6745.0 269.153015 25463.0 271.13266 26833.0 275.143158 7007.0 278.129974 5662.0 283.169189 57292.0 293.153351 60758.0 311.123566 6039.0 311.163483 145392.0 329.17334 95319.0 338.156342 3098.0 353.173279 6632.0 527.053162 4587.0 554.161804 3060.0 617.456299 17062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124156 PEPMASS=651.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4alpha-PMA CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34+,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-LQLWEASQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124156 SCANS=21720 61.12571 2969.0 72.271141 2520.0 102.075333 3095.0 112.120132 2950.0 118.676804 3445.0 136.241165 2837.0 147.802933 2955.0 161.199951 2643.0 178.359268 3418.0 187.983597 2747.0 299.038788 2612.0 336.051117 2901.0 518.761292 3112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124157 PEPMASS=406.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c(C)c1 INCHI=InChI=1S/C21H19N5O2S/c1-13-8-9-16(14(2)10-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JKTCWQHDDUNPIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124157 SCANS=21721 63.392189 3360.0 82.388527 3640.0 90.567917 2980.0 107.08548 4654.0 116.049568 7270.0 117.056824 3954.0 130.065002 14002.0 131.060562 5900.0 132.080887 16630.0 134.096451 20102.0 140.615097 3248.0 143.060623 19065.0 144.044266 11988.0 144.080719 20890.0 145.052048 5459.0 145.088654 17424.0 148.021332 115646.0 150.037018 13081.0 155.060043 5339.0 158.071167 24218.0 160.075912 17838.0 161.017151 14859.0 161.046738 5900.0 170.07106 21866.0 171.080048 4773.0 175.032318 134062.0 176.016434 109677.0 179.027161 53939.0 180.534607 3491.0 188.027542 32896.0 198.066071 470544.0 199.073685 73815.0 202.043289 100893.0 203.027023 15647.0 215.41304 3201.0 216.022491 267440.0 223.061249 22897.0 224.068832 55020.0 225.077255 6114.0 229.031509 3239.0 230.038071 1908832.0 239.03743 23575.0 243.033127 140911.0 248.048599 68665.0 256.040009 3708.0 257.048767 1261158.0 285.04364 2402317.0 331.317841 3643.0 388.12323 11568.0 406.131348 45152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124158 PEPMASS=404.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c(C)c1 INCHI=InChI=1S/C21H19N5O2S/c1-13-8-9-16(14(2)10-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JKTCWQHDDUNPIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124158 SCANS=21722 54.859051 2314.0 57.975109 20692.0 65.014076 50448.0 65.998093 24973.0 66.744537 2619.0 76.899239 2426.0 77.919296 2233.0 92.025208 28664.0 93.009293 2811.0 105.281769 2532.0 118.65834 2391.0 141.045792 296165.0 147.031967 2481.0 158.060852 4346.0 160.913757 2552.0 165.226471 2900.0 168.056229 14239.0 173.01796 5485.0 173.271606 2769.0 183.043594 15157.0 184.051804 4605.0 192.04895 16118.0 200.029053 3900.0 211.062469 288466.0 214.00647 5552.0 227.057053 14707.0 240.992645 5193.0 241.018875 94306.0 241.999969 4503.0 242.026703 102786.0 243.034653 68728.0 255.033875 5384.0 257.050446 13517.0 260.326508 2528.0 283.029205 18993.0 330.1362 14357.0 404.1185 107581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124159 PEPMASS=428.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethylphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccccc2)c(C)c1 INCHI=InChI=1S/C21H19N5O2S/c1-13-8-9-16(14(2)10-13)24-17(27)11-29-21-25-18-19(22-12-23-20(18)28)26(21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=JKTCWQHDDUNPIN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124159 SCANS=21723 92.20932 2491.0 104.285606 3094.0 140.501312 2748.0 231.948395 2907.0 235.058105 4566.0 261.747253 2468.0 265.01535 75431.0 266.024261 24162.0 307.02536 5824.0 396.721771 3065.0 428.114594 1905609.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124160 PEPMASS=623.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,4-dimethoxyphenyl)(4-hydroxy-2-oxo-1-phenyl(3-hydroquinolyl))methyl]-4-h ydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1OC INCHI=InChI=1S/C39H30N2O6/c1-46-31-22-21-24(23-32(31)47-2)33(34-36(42)27-17-9-11-19-29(27)40(38(34)44)25-13-5-3-6-14-25)35-37(43)28-18-10-12-20-30(28)41(39(35)45)26-15-7-4-8-16-26/h3-23,33,42-43H,1-2H3 INCHIAUX=UKWNPFYGPAHXOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124160 SCANS=21724 55.808689 4374.0 60.816238 4309.0 65.038857 4673.0 73.953903 4081.0 75.044189 6710.0 79.05426 7022.0 81.069847 18593.0 82.078011 3875.0 89.038368 20009.0 91.054207 23738.0 92.049599 9126.0 92.377708 5164.0 94.041283 7222.0 101.338623 4469.0 103.053497 6003.0 104.28479 4766.0 109.064537 16612.0 116.049232 48107.0 117.237801 4501.0 118.652702 4660.0 120.04361 6948.0 122.036018 7145.0 128.768768 4750.0 131.048859 18708.0 132.044556 5360.0 134.059921 8422.0 137.059418 207821.0 144.044662 29325.0 147.043976 4702.0 148.052353 6082.0 151.074692 8745.0 159.044083 7485.0 161.047348 5640.0 162.054565 673354.0 163.075516 32135.0 165.069687 6645.0 167.072571 32825.0 168.08049 197844.0 170.096146 41835.0 176.046051 28630.0 180.080887 9325.0 182.095581 54249.0 191.069733 151402.0 192.081039 7406.0 194.09549 36979.0 195.06813 19638.0 196.075317 2040642.0 204.080215 37518.0 206.096436 9459.0 210.09079 79104.0 220.075745 32353.0 222.090866 66058.0 232.075684 38444.0 236.072098 7110.0 237.077484 10464.0 237.136856 5383.0 238.085571 11252429.0 239.040344 8071.0 248.070099 44834.0 249.077545 31744.0 250.085526 571527.0 266.079865 25160.0 278.081146 17253.0 288.064545 27322.0 296.106262 18968.0 300.10141 7296.0 311.093903 17915.0 312.101349 24528.0 314.117981 6625.0 324.101746 41612.0 325.111755 14187.0 326.117554 40838.0 328.096405 44512.0 330.148071 6326.0 334.070648 35468.0 339.090179 9378.0 340.094635 47441.0 342.110596 31711.0 352.093597 10094.0 353.102905 22131.0 354.112091 116321.0 355.118866 49279.0 356.087677 30484.0 370.104767 64370.0 386.137421 954976.0 393.85556 4732.0 467.144867 6246.0 485.148895 30131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124161 PEPMASS=645.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(3,4-dimethoxyphenyl)(4-hydroxy-2-oxo-1-phenyl(3-hydroquinolyl))methyl]-4-h ydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1OC INCHI=InChI=1S/C39H30N2O6/c1-46-31-22-21-24(23-32(31)47-2)33(34-36(42)27-17-9-11-19-29(27)40(38(34)44)25-13-5-3-6-14-25)35-37(43)28-18-10-12-20-30(28)41(39(35)45)26-15-7-4-8-16-26/h3-23,33,42-43H,1-2H3 INCHIAUX=UKWNPFYGPAHXOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124161 SCANS=21725 73.954483 4223.0 92.38179 3877.0 104.288719 4070.0 108.208328 3512.0 119.253227 3417.0 125.061707 3413.0 260.067505 5219042.0 278.078278 47066.0 301.093628 211259.0 408.119354 1709643.0 426.133667 7679.0 449.14563 45574.0 645.185181 6859.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124162 PEPMASS=621.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(3,4-dimethoxyphenyl)(4-hydroxy-2-oxo-1-phenyl(3-hydroquinolyl))methyl]-4-h ydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1OC INCHI=InChI=1S/C39H30N2O6/c1-46-31-22-21-24(23-32(31)47-2)33(34-36(42)27-17-9-11-19-29(27)40(38(34)44)25-13-5-3-6-14-25)35-37(43)28-18-10-12-20-30(28)41(39(35)45)26-15-7-4-8-16-26/h3-23,33,42-43H,1-2H3 INCHIAUX=UKWNPFYGPAHXOP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124162 SCANS=21726 56.603569 2570.0 65.998192 3859.0 73.629562 2658.0 90.743881 3206.0 93.034431 51864.0 106.34153 2968.0 115.92041 5141.0 116.050278 87911.0 142.029495 43884.0 160.039886 85688.0 192.081177 46386.0 236.071396 1228577.0 239.320755 2872.0 312.160278 2948.0 462.300323 3201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124163 PEPMASS=281.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(3-Hydroxy-3-methylbut-1-ynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C#Cc1ccc2c3c(cccc13)C(=O)OC2=O INCHI=InChI=1S/C17H12O4/c1-17(2,20)9-8-10-6-7-13-14-11(10)4-3-5-12(14)15(18)21-16(13)19/h3-7,20H,1-2H3 INCHIAUX=REIOAPDEQYXHGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124163 SCANS=21727 51.07225 2835.0 59.04945 19795.0 69.033722 13371.0 69.200974 2844.0 70.312622 2805.0 89.472687 3015.0 92.368423 3433.0 103.054382 40254.0 109.580063 3078.0 115.053886 16447.0 127.054367 44736.0 128.061783 13457.0 129.069061 7377.0 139.054153 806196.0 140.059753 4046.0 141.069611 102085.0 142.077225 7821.0 145.064331 17315.0 151.054047 30344.0 152.061951 133658.0 153.069717 68117.0 154.077759 35404.0 155.048676 36354.0 155.060791 14138.0 155.085281 37322.0 156.056946 12326.0 157.064499 3318.0 165.069733 452738.0 166.077576 162712.0 166.089539 3770.0 167.05014 41996.0 167.085373 345450.0 168.056412 47276.0 169.064651 217907.0 169.100204 26138.0 169.116028 3337.0 170.072266 15572.0 178.077316 46546.0 179.047928 699380.0 179.085358 128758.0 180.093582 5740.0 181.064651 143201.0 181.100677 27190.0 182.055084 4398.0 182.072556 79335.0 183.043533 31597.0 183.080093 39099.0 184.052002 7823.0 189.068527 24448.0 190.077469 45415.0 191.085312 46646.0 192.056778 20694.0 192.081696 3746.0 193.0634 146148.0 194.072449 74362.0 195.043869 475711.0 195.079422 22751.0 196.051636 18709.0 196.088593 4303.0 197.05928 50481.0 197.095703 13957.0 198.067596 58351.0 199.038284 34267.0 207.07988 68931.0 208.087341 15928.0 209.060303 63792.0 209.095276 125703.0 210.067291 128749.0 211.038422 14202.0 211.075821 40918.0 212.045959 17759.0 219.080643 22323.0 221.059723 22379.0 222.067352 13542.0 223.038757 1803751.0 224.046265 16344.0 224.083344 3924.0 225.090576 73080.0 226.06221 163882.0 235.075912 43376.0 236.082748 6933.0 237.054047 83891.0 237.090897 47225.0 238.062134 221851.0 238.089371 7254.0 239.069641 46945.0 239.369766 3116.0 240.077133 21223.0 241.050262 4080.0 249.054916 4933.0 253.085602 556962.0 263.070374 30610.0 263.096924 3885.0 264.075104 5364.0 265.0495 34424.0 266.057068 272999.0 279.865753 4166.0 281.080383 4674658.0 282.301025 4008.0 299.092194 4957.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124164 PEPMASS=263.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-(3-Hydroxy-3-methylbut-1-ynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C#Cc1ccc2c3c(cccc13)C(=O)OC2=O INCHI=InChI=1S/C17H12O4/c1-17(2,20)9-8-10-6-7-13-14-11(10)4-3-5-12(14)15(18)21-16(13)19/h3-7,20H,1-2H3 INCHIAUX=REIOAPDEQYXHGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124164 SCANS=21728 58.16468 2178.0 59.240608 2238.0 63.565449 2404.0 65.121918 2178.0 87.945259 2681.0 89.985023 2657.0 90.72097 2612.0 92.371498 3537.0 98.993713 2840.0 102.087433 2463.0 104.285156 2594.0 115.053886 2439.0 136.207184 3398.0 152.061691 41288.0 153.069717 23903.0 157.965897 2399.0 165.069809 48113.0 166.077484 3910.0 167.085327 15142.0 169.06398 3000.0 176.061935 21256.0 177.07048 20528.0 178.077637 546240.0 179.08551 151503.0 181.06485 4551.0 189.069733 222773.0 190.077576 173628.0 190.097275 4266.0 191.085327 32535.0 192.138107 3748.0 195.080414 23183.0 205.064346 5868.0 206.07196 4773.0 207.080521 13507.0 209.095734 23421.0 219.080002 183453.0 220.133041 5004.0 235.075317 175873.0 261.0672 2639.0 263.070099 1408430.0 263.124359 110534.0 267.007751 2668.0 271.878174 2513.0 278.639801 2794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124165 PEPMASS=325.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-(3-Hydroxy-3-methylbut-1-ynyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C#Cc1ccc2c3c(cccc13)C(=O)OC2=O INCHI=InChI=1S/C17H12O4/c1-17(2,20)9-8-10-6-7-13-14-11(10)4-3-5-12(14)15(18)21-16(13)19/h3-7,20H,1-2H3 INCHIAUX=REIOAPDEQYXHGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124165 SCANS=21729 54.316582 2234.0 55.3466 1882.0 86.179527 2255.0 166.514999 2239.0 169.548584 2114.0 175.843719 2089.0 199.440704 2666.0 281.078674 3388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124166 PEPMASS=458.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetami de CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19BrFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FULCAADDZQNYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124166 SCANS=21730 78.91864 544499.0 92.050659 4250.0 104.288757 3348.0 107.941063 3179.0 115.055649 4426.0 116.050652 56168.0 118.029861 3997.0 118.660187 3923.0 121.266609 2670.0 128.050598 186602.0 130.066299 172195.0 140.050766 6466.0 141.046387 3442.0 142.06633 6830.0 143.061203 4213.0 144.045517 198888.0 144.081009 4304.0 146.061188 6040.0 155.037292 4122.0 156.045593 26222.0 156.069443 13011.0 157.053238 2908.0 157.077118 15325.0 158.048248 55397.0 158.06134 113741.0 160.040848 14776.0 172.040558 40029.0 174.056061 14753.0 176.071609 30369.0 182.048111 5397.0 184.040161 37450.0 187.951752 36175.0 195.092972 5300.0 197.109131 18622.0 199.124039 61727.0 201.1026 22463.0 202.05098 28103.0 213.103378 47945.0 215.118851 3986.0 228.031158 2910.0 229.097992 89671.0 243.113907 23121.0 245.068909 3226.0 245.093506 23211.0 269.093048 38652.0 275.10321 26302.0 324.998199 19590.0 352.992828 138843.0 371.002686 5370.0 372.999695 52344.0 396.983978 4397.0 410.045471 4474.0 437.991058 4477.0 438.045532 294415.0 458.052246 333539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124167 PEPMASS=460.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetami de CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19BrFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FULCAADDZQNYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124167 SCANS=21731 72.081146 4991.0 82.402496 2746.0 86.060127 25554.0 92.361839 2750.0 96.953239 2974.0 105.057251 3498.0 126.517731 2871.0 128.049225 123397.0 130.065002 511994.0 133.052277 25583.0 141.844788 3146.0 144.044083 63097.0 146.059891 300491.0 152.252869 2864.0 156.0439 24175.0 157.075577 31666.0 158.05983 353109.0 173.070145 40435.0 174.054718 4381.0 182.095703 3475.0 186.054642 46230.0 187.122818 12654.0 199.049698 12149.0 199.121964 6633.0 201.065872 55170.0 213.10347 3843.0 215.117508 42537.0 231.112396 619982.0 243.112366 565928.0 271.107056 1482972.0 277.444824 3339.0 284.138092 30772.0 329.91452 3202.0 351.571167 2952.0 470.524506 3039.0 776.468689 3368.0 859.012573 3986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124168 PEPMASS=504.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetami de CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19BrFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FULCAADDZQNYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124168 SCANS=21732 73.712837 2916.0 74.369522 2583.0 78.918709 60872.0 82.401772 3686.0 92.944649 2767.0 104.292267 2862.0 128.050674 21680.0 130.066345 19564.0 144.045471 15088.0 158.047943 10571.0 158.061035 21168.0 176.07074 3025.0 184.040207 10184.0 187.951309 13915.0 199.123856 13001.0 202.051376 6193.0 207.922974 9625.0 213.103317 15982.0 229.097397 19283.0 231.432541 2506.0 269.092651 4721.0 324.996796 4098.0 352.993652 9762.0 438.046143 17738.0 447.438568 2852.0 458.052124 184447.0 589.096558 2814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124169 PEPMASS=482.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetami de CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C21H19BrFN3O3/c1-2-9-24-21(29)15-11-20(28)26(18-6-4-3-5-14(15)18)12-19(27)25-17-8-7-13(22)10-16(17)23/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FULCAADDZQNYTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124169 SCANS=21733 52.46133 2579.0 56.96524 2712.0 57.844021 2765.0 58.39592 2556.0 58.806019 2556.0 66.340874 2790.0 73.948128 2555.0 109.004593 2638.0 118.64196 3230.0 130.064606 13489.0 146.059982 4572.0 185.384048 3041.0 209.955688 3857.0 243.112427 3090.0 271.107208 12395.0 272.113586 2974.0 286.061096 3215.0 421.406494 3465.0 464.03714 17733.0 481.540131 11049.0 482.047791 1692958.0 490.542847 10459.0 491.044556 12421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124170 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=83-88-5 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124170 SCANS=21734 53.002838 4240.0 53.039101 55918.0 55.018341 20355.0 55.528881 2908.0 57.033958 270070.0 58.902679 3507.0 59.049751 27071.0 61.028839 146838.0 66.730789 3372.0 69.033859 515498.0 71.013153 77745.0 71.049477 103709.0 73.028763 79078.0 75.044411 74217.0 75.273003 3016.0 81.033737 114835.0 82.381607 4552.0 83.934967 3305.0 87.044212 15962.0 92.361794 3207.0 99.044006 94844.0 103.053833 3778.0 117.054527 19823.0 118.63047 3858.0 126.112373 3130.0 130.06485 6222.0 140.634705 3457.0 145.076035 62223.0 147.091797 4940.0 157.063293 12032.0 157.076172 7559.0 159.091721 19989.0 170.070343 31935.0 171.092789 4190.0 172.086807 1379720.0 173.071442 11258.0 174.102921 27897.0 175.086121 23400.0 182.071518 4675.0 183.091705 5021.0 184.086746 12639.0 186.102554 18915.0 190.097412 58758.0 191.080521 5556.0 197.081543 6000.0 198.065979 243854.0 198.101318 14449.0 199.098358 4463.0 200.081696 207063.0 210.102921 5319.0 214.097748 30345.0 216.076614 788154.0 218.092087 42689.0 224.117645 11727.0 225.076508 13913.0 226.097382 4615.0 228.113007 6198.0 229.084808 27827.0 241.084244 3748.0 243.087402 1397282.0 244.071106 41679.0 244.096924 4922.0 257.1026 4501.0 329.050873 3394.0 359.133911 47724.0 377.145081 3522122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124171 PEPMASS=421.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=83-88-5 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124171 SCANS=21735 66.742706 3084.0 68.016342 2573.0 73.953972 2406.0 82.946907 2676.0 83.344742 2641.0 104.284157 3195.0 118.653137 4219.0 120.962578 3500.0 144.081665 5414.0 148.957001 11475.0 169.07692 2901.0 175.783524 2702.0 184.087662 19815.0 185.072357 3682.0 198.067215 3736.0 208.910187 7476.0 212.083084 129431.0 216.922211 16733.0 227.472809 2825.0 240.065308 26293.0 241.073425 17759.0 255.088882 632067.0 272.055359 15583.0 284.908081 3311.0 375.131927 68204.0 405.4422 2703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124172 PEPMASS=375.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=83-88-5 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124172 SCANS=21736 59.013229 10194.0 71.013397 3248.0 78.367081 2429.0 82.432961 2466.0 101.024231 10756.0 102.95681 4759.0 104.286034 3109.0 119.034851 5224.0 144.082397 28530.0 145.077438 6151.0 157.077164 5000.0 169.076691 21629.0 170.072968 2687.0 184.088333 70631.0 185.072372 15597.0 186.067245 17675.0 197.059845 18536.0 198.06752 60817.0 212.083359 498070.0 214.927185 15294.0 216.078445 4596.0 224.084198 6594.0 228.079391 3055.0 229.050171 6469.0 240.065445 72508.0 241.073593 260380.0 255.089249 1483124.0 257.104492 17073.0 260.932709 3764.0 272.054962 27579.0 287.079102 15579.0 301.229706 2689.0 343.059967 3021.0 375.131714 248787.0 542.64679 2782.0 691.874329 2935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124173 PEPMASS=399.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=83-88-5 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) INCHIAUX=AUNGANRZJHBGPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124173 SCANS=21737 73.629333 2666.0 75.705818 2956.0 78.239464 2486.0 92.366302 2332.0 94.108047 2641.0 104.269463 2723.0 130.477448 2930.0 265.070099 4119.0 279.084167 38843.0 338.910034 6359.0 356.121826 16053.0 358.349762 2782.0 382.101654 15203.0 399.126801 2358053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124174 PEPMASS=438.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(3-methylthiophenyl)acetamid e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O2S2/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ALSINGWJWQVCEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124174 SCANS=21738 58.020611 2557.0 58.265968 2881.0 88.362709 2547.0 88.50042 2760.0 102.09507 2438.0 104.270653 4073.0 113.448753 2953.0 130.06488 15567.0 132.309937 2699.0 136.184067 3187.0 145.076279 5516.0 150.036545 6184.0 154.147736 3282.0 157.075638 5724.0 158.059753 6433.0 158.083664 3352.0 159.067551 3656.0 162.03685 104874.0 163.044952 5176.0 164.052277 11352.0 172.08699 30609.0 174.036362 3266.0 175.031891 12056.0 184.085968 13043.0 185.093994 5228.0 189.047775 89248.0 190.031723 105097.0 193.042709 46551.0 198.064743 7133.0 202.043381 22121.0 212.081512 332780.0 213.089493 30887.0 216.058914 56958.0 217.04274 5535.0 230.037903 176220.0 237.077057 6947.0 238.085052 27864.0 244.053375 1021336.0 253.052231 5472.0 256.041595 3887.0 257.048615 82290.0 262.063293 26042.0 271.064117 549871.0 299.059021 1335420.0 320.03183 2989.0 394.037933 3589.0 400.165131 3916.0 438.101746 11777.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124175 PEPMASS=436.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(3-methylthiophenyl)acetamid e CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O2S2/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ALSINGWJWQVCEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124175 SCANS=21739 57.975159 101323.0 61.931019 2613.0 63.99818 2777.0 65.014069 113894.0 65.998108 61704.0 66.138893 2849.0 68.013657 3706.0 73.953888 3250.0 75.865898 2516.0 84.136421 2532.0 92.025383 67093.0 93.009392 6596.0 95.978279 3254.0 96.986237 3870.0 131.061111 6746.0 135.030594 3452.0 136.210037 3516.0 155.061478 688868.0 156.056717 12193.0 157.968246 3012.0 162.001892 55417.0 182.072647 41469.0 187.033371 35439.0 193.973251 24878.0 194.981644 134523.0 197.059402 48679.0 198.067474 18880.0 208.614792 3000.0 210.005203 148224.0 214.044739 6779.0 220.199677 3046.0 223.062683 2756.0 225.078125 523588.0 228.023087 19871.0 228.060211 3713.0 230.039032 4872.0 235.057419 3121.0 236.069839 5880.0 241.073837 16590.0 255.004089 6130.0 255.0345 189702.0 256.042542 228091.0 257.050171 194343.0 269.05014 24542.0 271.066101 48808.0 297.044647 42279.0 346.07663 23552.0 347.08551 32394.0 362.107483 62360.0 436.090363 409907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124176 PEPMASS=460.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-(3-methylthiophenyl)acetamid e CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c1 INCHI=InChI=1S/C21H19N5O2S2/c1-13-6-8-15(9-7-13)26-19-18(20(28)23-12-22-19)25-21(26)30-11-17(27)24-14-4-3-5-16(10-14)29-2/h3-10,12H,11H2,1-2H3,(H,24,27)(H,22,23,28) INCHIAUX=ALSINGWJWQVCEG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124176 SCANS=21740 56.25074 2897.0 56.60379 2960.0 67.128036 3016.0 67.457314 2989.0 71.24543 2739.0 104.276123 3343.0 249.075317 6968.0 279.030518 139057.0 280.039093 30335.0 289.07016 5364.0 293.047363 4039.0 321.040924 15959.0 329.577423 2753.0 365.835541 3621.0 445.063965 12750.0 459.580109 23535.0 460.086395 4260169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124177 PEPMASS=434.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)ace tamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C25H27N3O4/c1-16-12-17(2)24(18(3)13-16)26-22(29)15-28-21-7-5-4-6-19(21)20(14-23(28)30)25(31)27-8-10-32-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,29) INCHIAUX=FFMWMVXQDOQETN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124177 SCANS=21741 62.370579 2802.0 70.029167 71261.0 82.387077 3248.0 86.060127 5895.0 98.060013 6070.0 100.075783 176524.0 114.055023 261216.0 117.350601 3096.0 128.04924 6022.0 129.069412 13300.0 130.065353 29645.0 133.052246 27722.0 144.044525 3781.0 156.044296 32616.0 156.080826 24456.0 157.053131 5143.0 158.06015 60230.0 161.046936 4004.0 183.091904 6075.0 186.054932 125422.0 197.107025 3580.0 199.086548 25589.0 208.279755 15200.0 215.117294 12701.0 227.117096 39677.0 243.112518 31361.0 259.107605 523848.0 271.107452 876693.0 299.102356 1220212.0 312.134705 33526.0 434.148376 340231.0 796.556091 3600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124178 PEPMASS=456.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)ace tamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C25H27N3O4/c1-16-12-17(2)24(18(3)13-16)26-22(29)15-28-21-7-5-4-6-19(21)20(14-23(28)30)25(31)27-8-10-32-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,29) INCHIAUX=FFMWMVXQDOQETN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124178 SCANS=21742 62.208038 2858.0 72.225357 2940.0 78.047638 2590.0 81.941833 2434.0 89.042091 3129.0 90.963577 2734.0 125.97998 2604.0 164.241837 2966.0 175.588211 2627.0 175.627563 2814.0 363.095856 3894.0 438.118561 3191.0 456.189056 3013108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124179 PEPMASS=432.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)ace tamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C25H27N3O4/c1-16-12-17(2)24(18(3)13-16)26-22(29)15-28-21-7-5-4-6-19(21)20(14-23(28)30)25(31)27-8-10-32-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,29) INCHIAUX=FFMWMVXQDOQETN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124179 SCANS=21743 78.882538 2975.0 83.40403 2522.0 84.045433 2809.0 86.061157 48369.0 90.444969 2925.0 104.297783 3080.0 115.055161 3915.0 116.050781 6606.0 128.050659 241488.0 130.066223 70300.0 131.037308 3260.0 134.096649 3484.0 142.066513 4847.0 144.045486 75481.0 146.061325 38151.0 147.248306 2549.0 156.045609 86684.0 156.081635 5432.0 157.053497 107151.0 158.024872 24201.0 158.061279 101840.0 167.062225 5257.0 172.040527 91258.0 174.055786 47703.0 176.034882 29761.0 183.032791 4769.0 183.093643 3013.0 184.040497 468160.0 185.048111 19542.0 202.051178 52674.0 229.098404 87213.0 243.114532 23486.0 245.093872 18081.0 257.093353 148786.0 257.12262 6191.0 271.109131 316064.0 273.08844 117715.0 297.087891 19809.0 432.193054 415089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124180 PEPMASS=478.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)ace tamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C25H27N3O4/c1-16-12-17(2)24(18(3)13-16)26-22(29)15-28-21-7-5-4-6-19(21)20(14-23(28)30)25(31)27-8-10-32-11-9-27/h4-7,12-14H,8-11,15H2,1-3H3,(H,26,29) INCHIAUX=FFMWMVXQDOQETN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124180 SCANS=21744 67.269386 2307.0 82.404472 2382.0 86.061043 10166.0 100.070709 2628.0 106.463989 2354.0 128.050659 17778.0 156.045914 3480.0 157.053284 4999.0 158.061005 5585.0 172.04158 3825.0 184.04039 31468.0 257.094086 5642.0 271.108856 11505.0 307.797394 3429.0 432.193146 88998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124181 PEPMASS=337.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208458 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 INCHI=InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19?,20?/m0/s1 INCHIAUX=PEYUIKBAABKQKQ-NILVNCKXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124181 SCANS=21745 52.685692 2927.0 52.994331 3069.0 53.039051 17426.0 54.754261 3279.0 55.018219 2865.0 56.482059 2895.0 57.109779 2870.0 60.374321 3156.0 65.038963 7743.0 71.04953 86169.0 77.038589 8679.0 77.488579 3332.0 79.054443 60022.0 91.054283 23209.0 95.049118 7127.0 101.203613 2809.0 103.053963 25611.0 105.033539 24248.0 107.049004 17698.0 111.043877 18465.0 115.054077 42263.0 116.061501 4668.0 117.069733 22183.0 118.664513 4530.0 119.048927 28133.0 123.044693 3524.0 128.061951 22152.0 129.069748 216827.0 131.049057 41098.0 131.085083 5396.0 133.028366 32998.0 135.043976 1241875.0 139.054077 20080.0 141.069275 3215.0 143.048874 22647.0 144.057098 3722.0 145.064346 26045.0 147.043915 48388.0 149.023392 34972.0 149.059647 85867.0 151.0392 17639.0 152.062485 5820.0 153.069839 35405.0 155.04895 15031.0 157.064743 91957.0 159.043839 19431.0 161.05928 30716.0 163.039001 43188.0 165.05513 5657.0 165.070221 20050.0 167.049072 20970.0 172.052063 23980.0 172.23555 3223.0 173.059555 155331.0 174.067154 16066.0 175.038727 44223.0 175.075378 22974.0 177.054489 45020.0 177.069183 7820.0 178.077682 15343.0 179.049026 4363.0 179.085312 7022.0 180.056137 6760.0 181.065277 22426.0 184.050522 3606.0 185.059525 483677.0 187.075302 118401.0 187.093292 5581.0 189.053848 13711.0 189.070175 12429.0 190.077713 30018.0 191.085556 81751.0 193.064575 4070.0 193.100601 14654.0 196.052216 4263.0 197.059418 65783.0 202.077637 72460.0 203.085327 522581.0 205.064789 32029.0 205.100937 18262.0 206.071747 6079.0 207.080688 6303.0 209.059464 410722.0 210.06749 14808.0 211.075424 14146.0 212.046707 15835.0 213.069672 16686.0 215.06926 188908.0 218.072311 35975.0 219.08017 159784.0 221.059067 6271.0 221.095871 25405.0 222.067032 17741.0 223.075851 17731.0 225.053741 25532.0 231.080093 400215.0 233.059799 16156.0 233.095566 25064.0 234.067398 6979.0 235.075195 54998.0 236.047119 4434.0 236.082611 7009.0 237.05426 152743.0 238.062271 17635.0 239.070251 17387.0 241.062744 5098.0 243.079025 3761.0 246.0672 146727.0 247.074951 48143.0 248.083374 6736.0 249.05928 9488.0 249.090393 143237.0 251.069641 7399.0 251.107086 4273.0 253.04808 11647.0 259.075378 77684.0 260.082764 12818.0 261.090576 354358.0 262.062592 50063.0 263.07016 34598.0 263.102631 9013.0 264.077667 3992.0 265.049561 6561.0 266.023438 6940.0 266.056885 313236.0 267.064789 450898.0 271.073792 11319.0 272.083038 3377.0 273.090363 6682.0 274.061951 92369.0 275.069366 12767.0 276.077515 5924.0 277.051575 6062.0 277.085449 121124.0 279.065063 179864.0 279.100342 17174.0 280.072632 6475.0 281.08078 5826.0 288.077362 5658.0 289.085419 552672.0 290.055725 16078.0 291.065002 18371.0 292.072571 25687.0 293.080597 50232.0 294.97287 3160.0 303.065063 39214.0 304.071686 59951.0 307.095825 138169.0 309.110748 37136.0 319.095734 490161.0 337.106384 483176.0 337.179352 7391.0 337.231934 42087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124182 PEPMASS=480.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OCC)c1 INCHI=InChI=1S/C27H28ClNO5/c1-4-33-23-14-17(8-11-21(23)30)25-24(27(32)34-5-2)15(3)29-20-12-18(13-22(31)26(20)25)16-6-9-19(28)10-7-16/h6-11,14,18,25,29-30H,4-5,12-13H2,1-3H3 INCHIAUX=IYASPGXQVGMFOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124182 SCANS=21746 63.023251 27509.0 65.002861 262929.0 65.997627 7908.0 66.76033 6729.0 67.018494 111761.0 67.740356 6981.0 68.997993 74905.0 69.034042 6415.0 71.013069 30971.0 72.925102 5726.0 80.916611 860250.0 82.418114 6463.0 83.013611 117706.0 91.018806 569473.0 91.025093 17982.0 94.412727 6713.0 95.013779 281395.0 102.067413 5717.0 104.308823 7382.0 106.005531 6261.0 106.029358 25651.0 106.065979 13634.0 108.021637 309103.0 108.044228 9666.0 109.029419 987990.0 111.008713 677029.0 112.987106 6308.0 118.030113 17872.0 118.679321 6250.0 121.028961 10672.0 122.037102 9524.0 122.998817 13023.0 123.008781 390832.0 124.016533 1016121.0 136.987915 10729.0 137.06076 289758.0 138.993103 9168.0 139.00386 171346.0 144.045639 60285.0 146.024948 47345.0 147.032715 70610.0 149.048218 215688.0 150.055634 9739.0 151.039093 10047.0 158.047073 11660.0 158.061081 263549.0 159.064117 9938.0 160.039978 27338.0 160.076355 34974.0 164.004318 10395.0 173.791046 6558.0 174.01915 35145.0 178.070786 12315.0 178.087479 356649.0 181.038101 145911.0 184.040436 10739.0 187.930191 152733.0 188.035049 38244.0 188.933594 87652.0 189.93425 37129.0 197.048233 8917.0 201.043259 13832.0 202.050888 40570.0 202.953125 53165.0 203.956406 29116.0 204.958633 12685.0 210.054825 16103.0 211.063858 63604.0 211.207016 8313.0 212.071991 83419.0 214.048874 10125.0 216.029083 6539.0 217.074142 13036.0 223.065475 9674.0 226.049652 37136.0 230.082321 565656.0 236.073029 8386.0 237.079712 8195.0 238.051392 33864.0 239.058578 105720.0 240.065735 75286.0 241.076324 8178.0 244.053711 9042.0 245.070404 26742.0 248.071091 13396.0 252.058838 78061.0 254.037964 417240.0 255.045853 9306.0 256.061676 47772.0 258.032532 22431.0 258.067902 7987.0 259.040802 49111.0 266.081543 15018.0 268.053741 402013.0 270.069366 800343.0 271.047974 11490.0 272.021027 15250.0 272.048889 78552.0 272.084656 122825.0 275.146851 33034.0 276.150604 38536.0 280.061493 8957.0 284.051025 37999.0 284.092834 526767.0 286.063782 12171.0 294.074463 15914.0 296.048706 55409.0 296.092682 137965.0 298.027008 79695.0 298.07019 21436.0 298.106354 14279.0 301.061523 8905.0 308.09024 13690.0 312.088013 56589.0 314.058838 27270.0 320.079956 9337.0 321.098938 8995.0 322.105927 7828.0 327.066406 180187.0 332.084045 11184.0 334.058228 7069.0 335.07373 11545.0 336.080078 15430.0 340.073395 14917.0 342.089417 332054.0 346.06546 8653.0 348.079742 58784.0 350.095245 12677.0 357.103271 15286.0 358.066345 24126.0 359.073059 15384.0 360.080231 191588.0 362.059753 50088.0 363.06723 52121.0 364.075409 145245.0 374.059784 10545.0 375.063843 12965.0 376.074829 733705.0 377.083221 36988.0 378.090515 3665871.0 386.064056 12641.0 387.067932 12261.0 388.073273 99031.0 390.053955 235417.0 403.064819 9501.0 404.069855 398661.0 405.077301 34800.0 406.084259 33164.0 408.060425 7795.0 422.116089 89945.0 432.100861 34345.0 434.119934 32240.0 436.095306 201800.0 451.120514 185141.0 477.404358 11368.0 480.159546 15985371.0 482.935394 10407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124183 PEPMASS=482.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OCC)c1 INCHI=InChI=1S/C27H28ClNO5/c1-4-33-23-14-17(8-11-21(23)30)25-24(27(32)34-5-2)15(3)29-20-12-18(13-22(31)26(20)25)16-6-9-19(28)10-7-16/h6-11,14,18,25,29-30H,4-5,12-13H2,1-3H3 INCHIAUX=IYASPGXQVGMFOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124183 SCANS=21747 80.051666 3198.0 84.547707 3193.0 93.588623 4117.0 122.060066 34441.0 125.014839 5298.0 132.080673 6982.0 134.060379 4043.0 150.054871 270226.0 158.058975 5335.0 160.039536 25953.0 160.075806 53599.0 161.079224 37844.0 162.081192 14183.0 176.070557 26601.0 178.049759 1168103.0 186.054123 4654.0 188.070557 80668.0 189.073776 74411.0 190.076141 58488.0 191.058319 3943.0 202.946564 3823.0 204.065338 111343.0 206.081024 954011.0 207.084412 1290167.0 208.008896 10722.0 208.086487 1010306.0 209.088577 7876.0 270.067474 31075.0 274.064301 3990.0 276.124176 6428.0 276.15918 325706.0 277.162354 652489.0 278.164917 1026078.0 279.165344 5503.0 280.170868 4843.0 297.093445 6082.0 298.062775 84203.0 298.098206 6939.0 300.076569 4259.0 316.073029 2219720.0 329.018066 3965.0 344.104248 2076419.0 362.011108 3776.0 378.00647 6239.0 393.032104 5838.0 394.036896 19968.0 397.015076 3294.0 435.766907 4000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124184 PEPMASS=504.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OCC)c1 INCHI=InChI=1S/C27H28ClNO5/c1-4-33-23-14-17(8-11-21(23)30)25-24(27(32)34-5-2)15(3)29-20-12-18(13-22(31)26(20)25)16-6-9-19(28)10-7-16/h6-11,14,18,25,29-30H,4-5,12-13H2,1-3H3 INCHIAUX=IYASPGXQVGMFOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124184 SCANS=21748 84.677513 2751.0 181.848053 2760.0 195.632706 3216.0 206.081741 3390.0 228.642776 3038.0 504.159149 1833135.0 522.162354 4146.0 528.806213 2724.0 545.18634 55686.0 763.919067 3175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124185 PEPMASS=526.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 7-(4-chlorophenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-1,4,6,7,8 -pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc(O)c(OCC)c1 INCHI=InChI=1S/C27H28ClNO5/c1-4-33-23-14-17(8-11-21(23)30)25-24(27(32)34-5-2)15(3)29-20-12-18(13-22(31)26(20)25)16-6-9-19(28)10-7-16/h6-11,14,18,25,29-30H,4-5,12-13H2,1-3H3 INCHIAUX=IYASPGXQVGMFOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124185 SCANS=21749 73.966881 2850.0 80.916512 9792.0 81.69519 2580.0 92.391228 3034.0 104.301964 2855.0 112.985107 5007.0 123.875763 2341.0 129.341248 2615.0 185.202209 2841.0 207.851166 15134.0 211.803894 2836.0 270.070038 3454.0 284.091949 3202.0 342.090485 4889.0 376.076569 4876.0 378.090973 20381.0 437.120789 2935.0 480.160736 67993.0 618.015381 2782.0 738.471436 2671.0 739.990906 2838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124186 PEPMASS=445.936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1,3-dihydropyrimidine -2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Br)c(CCn2c(N)c(Br)c(O)nc2=O)cc1OC INCHI=InChI=1S/C14H15Br2N3O4/c1-22-9-5-7(8(15)6-10(9)23-2)3-4-19-12(17)11(16)13(20)18-14(19)21/h5-6H,3-4,17H2,1-2H3,(H,18,20,21) INCHIAUX=PQRSRSOMHVJDLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124186 SCANS=21750 78.918549 333454.0 80.241653 3093.0 91.011703 3012.0 102.322701 3835.0 117.929764 528310.0 119.535988 3529.0 131.210892 3201.0 143.247223 3173.0 160.935638 1880797.0 203.941483 5130579.0 286.102112 3254.0 373.180847 3420.0 445.935699 68816.0 593.417053 3916.0 595.432312 3236.0 698.143188 3671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124187 PEPMASS=447.95 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1,3-dihydropyrimidine -2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Br)c(CCn2c(N)c(Br)c(O)nc2=O)cc1OC INCHI=InChI=1S/C14H15Br2N3O4/c1-22-9-5-7(8(15)6-10(9)23-2)3-4-19-12(17)11(16)13(20)18-14(19)21/h5-6H,3-4,17H2,1-2H3,(H,18,20,21) INCHIAUX=PQRSRSOMHVJDLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124187 SCANS=21751 69.020653 4072.0 72.313026 3461.0 76.867844 4624.0 77.038582 4621.0 78.046997 6152.0 79.054543 32920.0 82.498329 3872.0 91.05442 150769.0 92.061897 4820.0 93.070084 209149.0 93.076683 8104.0 95.0494 8258.0 102.046967 4755.0 103.054291 173044.0 104.061981 60939.0 105.033524 23566.0 105.070549 28606.0 106.078468 3930.0 107.049568 4892.0 117.968597 4356.0 118.041183 7452.0 119.049103 82463.0 120.057159 44600.0 121.064857 447524.0 131.049332 150963.0 131.060257 9329.0 132.057022 85711.0 133.028458 58355.0 133.064728 30781.0 134.03624 125870.0 134.072891 48836.0 135.080368 6645.0 145.064865 7013.0 147.044098 7625.0 148.051865 178729.0 149.059769 1699265.0 162.949646 37288.0 163.075394 540695.0 164.083237 4594133.0 182.943771 3963.0 184.960068 23383.0 197.966858 14280.0 198.975464 45741.0 205.956085 102733.0 212.954559 250764.0 226.969345 28878.0 227.977966 3606729.0 242.021118 4394.0 243.001389 7133276.0 243.989441 5594.0 368.02417 40507.0 447.949829 2555535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124188 PEPMASS=469.932 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1,3-dihydropyrimidine -2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Br)c(CCn2c(N)c(Br)c(O)nc2=O)cc1OC INCHI=InChI=1S/C14H15Br2N3O4/c1-22-9-5-7(8(15)6-10(9)23-2)3-4-19-12(17)11(16)13(20)18-14(19)21/h5-6H,3-4,17H2,1-2H3,(H,18,20,21) INCHIAUX=PQRSRSOMHVJDLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124188 SCANS=21752 77.784752 3007.0 91.054451 30432.0 92.371483 4618.0 93.070137 35184.0 103.054291 25329.0 118.880707 16252.0 119.049667 11069.0 120.057266 3758.0 120.878304 32680.0 121.064827 54127.0 122.068771 4025.0 131.049408 18387.0 132.056961 3437.0 133.02887 4700.0 133.064713 3427.0 134.036575 28757.0 136.203568 3353.0 141.121628 3460.0 148.052124 21699.0 149.059769 153732.0 150.063232 13166.0 154.403351 2938.0 157.966064 3254.0 159.068176 4996.0 160.051773 6549.0 163.075378 39034.0 164.083237 324232.0 165.086761 43558.0 166.088989 3330.0 166.511124 3172.0 174.09288 3827.0 175.075073 11373.0 176.08226 4023.0 187.062653 3754.0 188.071228 2948.0 202.086563 87584.0 203.092224 21032.0 212.955841 5372.0 214.952225 24060.0 223.905304 5290.0 227.978088 79197.0 228.984695 26003.0 229.976013 170305.0 230.982834 55677.0 243.001297 166879.0 244.005554 35700.0 244.99939 382072.0 246.002609 41037.0 270.012939 19213.0 271.977356 4561.0 272.010101 52208.0 273.01532 4475.0 281.920959 4728.0 299.932587 5110.0 352.855469 4531.0 354.848755 5474.0 392.871094 6401.0 407.894714 17000.0 408.895142 3782.0 409.892883 19262.0 410.882812 3392.0 425.901581 6413.0 427.899689 6239.0 429.137024 13325.0 449.94812 54907.0 450.952759 6960.0 451.946381 39588.0 462.901642 17912.0 463.904083 3941.0 464.900665 14426.0 469.423157 65179.0 469.930481 1765536.0 470.421021 58372.0 480.91684 9581.0 482.910828 3808.0 505.908081 13399.0 507.901825 11435.0 523.915466 61456.0 524.922363 12444.0 525.914795 62199.0 526.915955 5799.0 546.933228 6448.0 601.596985 3096.0 692.852234 4217.0 693.844666 6121.0 694.842957 52264.0 695.845581 10677.0 696.838074 16339.0 712.854675 16363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124189 PEPMASS=481.912 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-1,3-dihydropyrimidine -2,4-dione CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(Br)c(CCn2c(N)c(Br)c(O)nc2=O)cc1OC INCHI=InChI=1S/C14H15Br2N3O4/c1-22-9-5-7(8(15)6-10(9)23-2)3-4-19-12(17)11(16)13(20)18-14(19)21/h5-6H,3-4,17H2,1-2H3,(H,18,20,21) INCHIAUX=PQRSRSOMHVJDLZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124189 SCANS=21753 74.071373 2139.0 78.918518 28358.0 92.379784 3047.0 110.042969 2437.0 117.930008 15914.0 131.781784 2550.0 136.215393 2947.0 160.935623 82375.0 160.950668 2940.0 203.941269 266892.0 329.858887 2883.0 341.875397 2563.0 445.935547 42321.0 480.028503 2478.0 520.649536 2571.0 770.303162 2547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124190 PEPMASS=315.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methyl-2-oxochromen-7-yl 3-chlorobenzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(=O)c3cccc(Cl)c3)ccc12 INCHI=InChI=1S/C17H11ClO4/c1-10-7-16(19)22-15-9-13(5-6-14(10)15)21-17(20)11-3-2-4-12(18)8-11/h2-9H,1H3 INCHIAUX=ZXADCOLCKVCBPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124190 SCANS=21754 50.015598 27831.0 51.023411 120752.0 51.886761 2806.0 55.018261 16222.0 57.935181 4112.0 60.984291 3159.0 62.963619 5774.0 63.38192 2692.0 73.489754 3082.0 75.023178 18821.0 79.01799 32899.0 84.482918 2677.0 86.999702 306770.0 91.610313 3173.0 93.033051 4386.0 94.04068 3238.0 98.036827 3605.0 108.020378 3133.0 110.999382 19855.0 111.043793 6010.0 114.994476 21423.0 116.971527 4656.0 119.048576 2793.0 129.009949 109075.0 138.994415 2971422.0 139.004898 137203.0 157.005219 4615.0 191.555573 2530.0 203.034073 6020.0 221.044907 4578.0 286.370117 3073.0 315.041046 1544406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124191 PEPMASS=313.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-methyl-2-oxochromen-7-yl 3-chlorobenzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OC(=O)c3cccc(Cl)c3)ccc12 INCHI=InChI=1S/C17H11ClO4/c1-10-7-16(19)22-15-9-13(5-6-14(10)15)21-17(20)11-3-2-4-12(18)8-11/h2-9H,1H3 INCHIAUX=ZXADCOLCKVCBPU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124191 SCANS=21755 59.249481 2097.0 76.121811 2783.0 79.59964 1907.0 91.021851 5028.0 92.402313 2515.0 92.995743 2671.0 111.000687 22009.0 129.5755 2302.0 146.987457 3096.0 154.990616 64269.0 164.660263 2270.0 172.724304 2277.0 178.990891 10636.0 194.43248 2686.0 221.060669 2877.0 225.046631 8876.0 227.026871 5091.0 233.060104 5476.0 235.039597 2642.0 242.985657 3977.0 267.020233 5044.0 269.03772 16067.0 285.030762 13619.0 292.982849 8863.0 312.993652 11515.0 313.027222 309683.0 329.409241 2953.0 463.170471 2349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124192 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=betulinic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 INCHIAUX=QGJZLNKBHJESQX-FZFNOLFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124192 SCANS=21756 53.039169 6673.0 53.73325 3089.0 55.054741 44134.0 56.786781 2959.0 57.070339 69004.0 65.039238 4484.0 67.054672 159551.0 69.070236 130501.0 71.085907 5687.0 75.065514 2891.0 79.054527 56340.0 81.070183 565287.0 83.085854 51008.0 85.101349 3978.0 87.66468 2772.0 87.808182 2724.0 88.873306 3035.0 91.054352 24818.0 93.069977 78855.0 95.08564 736061.0 97.10112 24633.0 104.280281 3365.0 104.940941 2903.0 105.069931 62648.0 107.085503 86491.0 109.101212 236224.0 111.116676 11779.0 117.070229 16257.0 119.085716 56158.0 121.101067 52589.0 123.116798 191825.0 125.132713 5610.0 129.069794 6705.0 131.085495 52859.0 133.101074 47645.0 135.116898 40663.0 137.132538 298560.0 143.085403 27721.0 145.101044 65884.0 147.117081 28589.0 149.132416 31896.0 151.148315 24810.0 157.100891 34516.0 159.116928 37281.0 161.133163 19176.0 163.148407 12305.0 169.101334 2926.0 171.116776 53582.0 173.132416 46886.0 175.147964 29499.0 177.163895 11596.0 179.179382 69055.0 185.132233 34665.0 187.14801 35396.0 189.163361 6243.0 191.180191 6662.0 192.805145 3143.0 193.195541 12231.0 199.147614 51061.0 201.163925 31993.0 203.179764 11890.0 205.196213 11537.0 213.163696 55970.0 215.179428 48027.0 217.12207 4116.0 219.137131 5502.0 225.163391 3665.0 227.179779 19442.0 231.173676 4515.0 233.154037 6138.0 241.194565 42880.0 243.21048 33247.0 245.153824 15349.0 255.209732 25228.0 259.169373 56556.0 261.185577 4599.0 269.225311 30907.0 273.185089 5636.0 287.201202 22639.0 289.217163 11002.0 301.217316 13905.0 315.232544 6020.0 393.351318 150110.0 421.343262 3259.0 439.165192 4820.0 439.357239 142738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124193 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=betulinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 INCHIAUX=QGJZLNKBHJESQX-FZFNOLFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124193 SCANS=21757 60.537022 2768.0 62.80928 2463.0 72.513206 2263.0 73.225113 2371.0 75.434151 2290.0 76.536751 2555.0 76.881317 2254.0 82.030861 2826.0 104.282021 2718.0 118.653419 2558.0 455.352905 318924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124194 PEPMASS=501.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=betulinic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 INCHIAUX=QGJZLNKBHJESQX-FZFNOLFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124194 SCANS=21758 77.442818 2426.0 92.377121 4088.0 104.285057 2780.0 104.506172 2622.0 107.078888 2369.0 118.652817 3550.0 157.967697 3029.0 217.218353 2395.0 270.966888 2600.0 310.759033 2683.0 455.354492 29173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124195 PEPMASS=289.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Carbobenzoxy-L-asparagine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(N=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1 INCHIAUX=FUCKRCGERFLLHP-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124195 SCANS=21759 50.45702 2182.0 56.96484 2481.0 61.10836 2593.0 76.03167 2635.0 84.95974 5592.0 90.976334 17366.0 91.054314 146256.0 104.266853 2670.0 106.609352 2250.0 109.036949 10351.0 124.551483 2305.0 135.230087 2327.0 137.031998 4727.0 138.016083 9250.0 156.077789 2585.0 172.072952 12546.0 172.910873 2308.0 175.036041 17996.0 181.021408 9124.0 186.0522 18971.0 200.067993 4340.0 220.933899 3830.0 228.062149 16999.0 245.089355 84269.0 265.935089 2714.0 269.583588 2392.0 272.05249 346314.0 283.360107 2801.0 289.079041 1007483.0 311.443024 2377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124196 PEPMASS=265.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Carbobenzoxy-L-asparagine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(N=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1 INCHIAUX=FUCKRCGERFLLHP-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124196 SCANS=21760 58.029411 2449.0 60.008499 5123.0 69.300117 2710.0 70.029457 229541.0 71.013451 25230.0 71.02475 56726.0 72.008789 5611.0 73.937553 2651.0 75.130783 2463.0 79.437103 2228.0 86.024559 10475.0 96.009064 35715.0 96.891876 2444.0 108.880402 2857.0 113.035721 2094017.0 113.350288 2696.0 114.019653 150288.0 139.015396 3985.0 157.025558 483317.0 206.095505 2695.0 232.082458 2514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124197 PEPMASS=267.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Carbobenzoxy-L-asparagine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(N=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1 INCHIAUX=FUCKRCGERFLLHP-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124197 SCANS=21761 51.023571 2467.0 56.965328 2880.0 65.038857 27175.0 69.264839 2394.0 74.023987 4509.0 87.055191 4445.0 91.054314 1533379.0 93.801079 2317.0 94.591537 2333.0 104.261757 2516.0 108.080139 3371.0 109.641502 2433.0 109.99131 4239.0 113.675133 2383.0 125.00177 3627.0 128.001755 11517.0 143.012894 4273.0 145.027863 2485.0 146.01268 5662.0 164.070358 26853.0 177.10199 25093.0 178.085419 8173.0 189.016724 3922.0 201.921875 3176.0 203.938965 3561.0 223.107605 99971.0 239.077179 12756.0 242.684189 2719.0 249.021652 13361.0 267.03653 2374.0 267.073181 3536.0 267.121063 12206.0 267.15448 3508.0 285.082581 14988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124198 PEPMASS=531.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Carbobenzoxy-L-asparagine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC(N=C(O)OCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H14N2O5/c13-10(15)6-9(11(16)17)14-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,18)(H,16,17)/t9-/m1/s1 INCHIAUX=FUCKRCGERFLLHP-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124198 SCANS=21762 73.94252 2315.0 86.119377 3285.0 113.035477 36846.0 118.639374 3612.0 118.966423 3402.0 140.962021 3345.0 143.961319 5755.0 146.961319 30922.0 157.025375 20179.0 168.957443 3412.0 169.9776 11979.0 173.972427 16455.0 174.9561 33664.0 194.972198 5431.0 197.971939 113978.0 198.966141 4474.0 208.774475 2798.0 212.983643 2830.0 215.982391 3520.0 240.977585 103856.0 243.431854 2566.0 308.965515 95761.0 309.003601 4802.0 309.260284 2835.0 335.3414 2668.0 376.95047 18407.0 395.0401 33667.0 552.724487 2864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124199 PEPMASS=418.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-bromophenyl)methylene]-3-(3,4,5-trimethoxyphenyl)isoxazol-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2=NOC(=O)C2=Cc2ccc(Br)cc2)cc(OC)c1OC INCHI=InChI=1S/C19H16BrNO5/c1-23-15-9-12(10-16(24-2)18(15)25-3)17-14(19(22)26-21-17)8-11-4-6-13(20)7-5-11/h4-10H,1-3H3/b14-8- INCHIAUX=CPCOYZDCAHEQSX-ZSOIEALJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124199 SCANS=21763 51.023499 5759.0 53.039082 80216.0 55.0182 6510.0 55.054649 4148.0 62.311291 2762.0 64.425682 3237.0 65.039001 41701.0 66.046677 16632.0 66.738167 3793.0 67.054466 21049.0 68.025841 6789.0 68.997513 6743.0 69.033836 16218.0 71.049477 3892.0 75.04425 21056.0 78.046547 14305.0 79.054466 255455.0 81.033737 166279.0 81.065048 5184.0 81.070152 148331.0 83.049156 13812.0 85.028419 13268.0 91.054169 14115.0 92.025787 5109.0 93.033234 26561.0 94.041473 44578.0 95.049278 52149.0 96.056992 128584.0 97.064529 5564.0 99.043961 5461.0 101.504784 3998.0 105.03344 6369.0 106.041077 6660.0 107.012909 5217.0 107.049057 22179.0 108.056923 42802.0 109.028526 26299.0 109.056419 7134.0 109.064697 193679.0 111.044029 4473.0 111.080544 57169.0 113.023354 41617.0 113.059547 39722.0 115.040627 3501.0 121.028214 41043.0 121.064751 3420.0 122.036133 164947.0 123.043793 16045.0 124.051857 291417.0 125.023598 3642.0 125.059479 13830.0 128.046661 74162.0 135.044098 13456.0 137.023209 70422.0 139.038696 13932.0 139.075272 450128.0 141.01796 74939.0 143.036346 87497.0 143.070328 23932.0 151.038635 94746.0 152.046631 653493.0 153.054779 7836.0 155.033661 5523.0 156.041473 148257.0 162.030991 7238.0 165.018539 4283.0 166.947922 4662.0 167.034363 33803.0 167.070648 5565.0 168.965012 5411.0 170.056778 5965.0 171.031219 144597.0 171.064804 4026.0 179.034637 5334.0 180.041275 29158.0 184.036301 42749.0 185.080856 31007.0 193.959854 246950.0 195.065048 3585576.0 221.833725 3406.0 239.96402 6805.0 249.949203 30261.0 263.054901 5312.0 264.06485 13173.0 267.959534 7158.0 280.059692 6899.0 308.092499 4683.0 324.086029 7348.0 339.110565 39185.0 343.993408 5796.0 367.504883 3520.0 375.008698 4354.0 387.008942 6423.0 388.383698 3413.0 390.032684 21361.0 403.009888 3724.0 418.027649 2276855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124200 PEPMASS=562.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-{1-[(4-methylphenyl)carbonyl]-5-phenyl(2-pyrazolin-3-yl)}-4-phenylhy droquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)N2N=C(c3c(O)nc4ccc(Br)cc4c3-c3ccccc3)CC2c2ccccc2)cc1 INCHI=InChI=1S/C32H24BrN3O2/c1-20-12-14-23(15-13-20)32(38)36-28(21-8-4-2-5-9-21)19-27(35-36)30-29(22-10-6-3-7-11-22)25-18-24(33)16-17-26(25)34-31(30)37/h2-18,28H,19H2,1H3,(H,34,37) INCHIAUX=VIETVWZTERSXHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124200 SCANS=21764 91.054443 1670632.0 95.049141 62417.0 103.054237 199770.0 104.049507 7038.0 105.033943 16139.0 109.064888 303910.0 115.054459 56872.0 118.065041 37783.0 119.049232 7902871.0 121.842369 4880.0 128.049957 17530.0 130.065277 9249.0 132.044739 68103.0 132.080826 6262.0 133.076233 56804.0 146.060837 8767.0 178.207809 3818.0 203.07254 21394.0 204.081146 6974.0 205.075119 8117.0 207.068283 7831.0 216.068695 16843.0 217.088577 36809.0 218.084488 8331.0 219.067261 16306.0 228.06929 25219.0 230.096664 18319.0 232.07724 5984.0 232.100571 5497.0 242.084091 20211.0 244.064346 28543.0 245.083618 5681.0 246.080292 18028.0 252.066925 5150.0 261.064819 5795.0 262.075562 19815.0 263.117889 9223.0 271.087372 22015.0 281.992371 19786.0 291.104309 5330.0 293.994507 4824.0 294.986938 20929.0 300.00177 36192.0 304.112854 26966.0 305.108124 49314.0 306.987061 56157.0 309.985687 285279.0 310.99472 24831.0 311.988617 103921.0 315.092224 30373.0 318.121918 5921.0 319.123199 85138.0 321.101135 34294.0 324.00174 60215.0 324.996857 436010.0 325.981537 16303.0 329.107086 175375.0 330.115784 63535.0 332.105347 18307.0 333.104828 17463.0 336.997864 16205.0 338.003662 5071.0 339.012817 33366.0 340.992035 9537.0 343.992279 20968.0 347.117645 199940.0 348.126373 22468.0 348.997742 35842.0 382.021973 41076.0 383.01828 51875.0 384.028839 36953.0 394.015564 21591.0 397.034119 16944.0 398.049255 6639.0 399.004639 36681.0 400.035065 8484.0 401.030243 19509.0 407.017242 58391.0 408.026062 38493.0 409.033783 72137.0 410.019226 8108.0 411.010437 12228.0 412.027252 469100.0 414.049164 6934.0 415.047363 24707.0 424.043671 4993.0 425.027496 55407.0 426.060425 168085.0 427.043732 558748.0 438.335175 5595.0 442.054504 36816.0 458.050323 35485.0 470.049011 92431.0 544.101135 67560.0 562.112549 5004061.0 964.279663 4601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124201 PEPMASS=560.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-bromo-3-{1-[(4-methylphenyl)carbonyl]-5-phenyl(2-pyrazolin-3-yl)}-4-phenylhy droquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)N2N=C(c3c(O)nc4ccc(Br)cc4c3-c3ccccc3)CC2c2ccccc2)cc1 INCHI=InChI=1S/C32H24BrN3O2/c1-20-12-14-23(15-13-20)32(38)36-28(21-8-4-2-5-9-21)19-27(35-36)30-29(22-10-6-3-7-11-22)25-18-24(33)16-17-26(25)34-31(30)37/h2-18,28H,19H2,1H3,(H,34,37) INCHIAUX=VIETVWZTERSXHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124201 SCANS=21765 78.918747 912696.0 84.990578 12984.0 92.431831 3929.0 99.261169 3277.0 112.98571 4138.0 116.050613 4496.0 117.034554 4807.0 118.569412 2661.0 134.061218 109142.0 207.081238 3451.0 209.097214 37847.0 220.96582 4347.0 247.419754 2884.0 287.970642 3526.0 297.986481 30468.0 300.437744 3234.0 322.981995 85943.0 398.019897 4770.0 413.040741 5219.0 422.028198 6043.0 424.045227 47863.0 425.03064 14239.0 455.973969 6315.0 542.08429 24832.0 560.097961 1142755.0 594.039917 3220.0 620.624512 3488.0 644.745483 3381.0 742.696533 3583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124202 PEPMASS=584.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-{1-[(4-methylphenyl)carbonyl]-5-phenyl(2-pyrazolin-3-yl)}-4-phenylhy droquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)N2N=C(c3c(O)nc4ccc(Br)cc4c3-c3ccccc3)CC2c2ccccc2)cc1 INCHI=InChI=1S/C32H24BrN3O2/c1-20-12-14-23(15-13-20)32(38)36-28(21-8-4-2-5-9-21)19-27(35-36)30-29(22-10-6-3-7-11-22)25-18-24(33)16-17-26(25)34-31(30)37/h2-18,28H,19H2,1H3,(H,34,37) INCHIAUX=VIETVWZTERSXHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124202 SCANS=21766 53.357109 3402.0 56.965279 5594.0 65.411743 3188.0 77.17659 3163.0 92.417419 4095.0 118.705177 4003.0 119.049057 13631.0 197.435059 3037.0 210.044281 14199.0 228.052643 3077.0 309.309113 3966.0 316.206665 3146.0 326.996521 5501.0 351.768555 3264.0 384.109314 4094.0 583.588806 68215.0 584.094543 4257600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124203 PEPMASS=282.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(N-phenylcarbamoyl)methyl (2E)-3-phenylprop-2-enoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)OCC(O)=Nc1ccccc1 INCHI=InChI=1S/C17H15NO3/c19-16(18-15-9-5-2-6-10-15)13-21-17(20)12-11-14-7-3-1-4-8-14/h1-12H,13H2,(H,18,19)/b12-11+ INCHIAUX=UBISAYNIWCWOIB-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124203 SCANS=21767 51.023621 2456.0 52.750591 2292.0 53.039101 20655.0 59.42458 2233.0 60.239361 2272.0 77.038727 3596.0 80.646446 2338.0 92.371147 2571.0 95.049332 3856.0 101.842033 2648.0 102.046928 4327.0 103.054176 913807.0 104.282707 3022.0 105.045326 2793.0 116.269707 2427.0 131.049103 1686359.0 134.096481 5868.0 144.080688 5777.0 188.541794 2554.0 189.054016 42132.0 282.22052 13764.0 288.411713 3024.0 293.661713 2715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124204 PEPMASS=304.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(N-phenylcarbamoyl)methyl (2E)-3-phenylprop-2-enoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)OCC(O)=Nc1ccccc1 INCHI=InChI=1S/C17H15NO3/c19-16(18-15-9-5-2-6-10-15)13-21-17(20)12-11-14-7-3-1-4-8-14/h1-12H,13H2,(H,18,19)/b12-11+ INCHIAUX=UBISAYNIWCWOIB-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124204 SCANS=21768 51.142071 1960.0 59.090019 2383.0 63.907291 2446.0 67.609589 2296.0 68.65107 1934.0 70.643517 2216.0 108.288559 2135.0 118.649361 2404.0 152.1138 2131.0 212.284683 2652.0 304.093842 696589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124205 PEPMASS=400.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-ethylphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C22H23N3O3/c1-4-15-9-11-16(12-10-15)23-20(26)14-25-19-8-6-5-7-17(19)18(13-21(25)27)22(28)24(2)3/h5-13H,4,14H2,1-3H3,(H,23,26) INCHIAUX=NYPWZRQHFDYZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124205 SCANS=21769 63.085361 2350.0 72.044647 2743.0 104.271271 3033.0 107.005463 2280.0 177.380447 2367.0 210.543686 3897.0 213.641388 2569.0 245.859589 3049.0 266.242462 3098.0 279.073792 4458.0 316.628723 2469.0 360.169647 3467.0 382.152283 18437.0 400.162781 2341049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124206 PEPMASS=378.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-ethylphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C22H23N3O3/c1-4-15-9-11-16(12-10-15)23-20(26)14-25-19-8-6-5-7-17(19)18(13-21(25)27)22(28)24(2)3/h5-13H,4,14H2,1-3H3,(H,23,26) INCHIAUX=NYPWZRQHFDYZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124206 SCANS=21770 50.827579 2769.0 58.065609 109781.0 60.530041 2843.0 72.044769 375624.0 105.056976 4725.0 118.064842 23567.0 121.159721 2483.0 128.049332 6059.0 130.064789 16852.0 132.043808 3915.0 132.080353 20785.0 133.052353 51803.0 134.09671 10530.0 144.080704 30785.0 146.059799 3900.0 156.044174 27679.0 157.052261 3714.0 158.060074 27255.0 160.074829 3195.0 161.046921 5127.0 169.076324 10687.0 170.083282 31976.0 171.091446 2789.0 173.107101 34348.0 185.106842 17814.0 186.055344 30452.0 199.086365 3951.0 201.102203 31894.0 202.07373 5948.0 217.097015 349305.0 220.613953 3260.0 229.096954 350463.0 257.091797 659790.0 270.123322 14086.0 319.032593 2790.0 378.181122 30259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124207 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-ethylphenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C22H23N3O3/c1-4-15-9-11-16(12-10-15)23-20(26)14-25-19-8-6-5-7-17(19)18(13-21(25)27)22(28)24(2)3/h5-13H,4,14H2,1-3H3,(H,23,26) INCHIAUX=NYPWZRQHFDYZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124207 SCANS=21771 60.088718 2227.0 63.579929 2489.0 66.202232 2144.0 68.101624 2228.0 68.825378 2421.0 73.960663 2932.0 74.590118 2321.0 92.384811 3337.0 97.541878 2430.0 104.29615 2900.0 120.081863 36465.0 128.050613 227087.0 140.745468 2387.0 142.066177 27317.0 144.045425 37175.0 146.061172 33401.0 156.045563 41480.0 157.053436 71776.0 158.024277 10762.0 165.99646 2962.0 169.076767 3757.0 171.092682 2639.0 172.040649 54022.0 174.055984 12659.0 176.035095 24830.0 181.897888 3397.0 183.914383 4302.0 184.040527 211822.0 185.048477 12573.0 185.108459 4309.0 186.092239 5095.0 187.087601 49150.0 197.071701 4108.0 201.103546 32945.0 203.081772 5352.0 215.082809 189981.0 229.098358 90986.0 231.077881 73247.0 247.112503 3191.0 255.077713 78445.0 266.741608 3502.0 322.166199 2644.0 376.167053 222426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124208 PEPMASS=422.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-ethylphenyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N(C)C)c3ccccc32)cc1 INCHI=InChI=1S/C22H23N3O3/c1-4-15-9-11-16(12-10-15)23-20(26)14-25-19-8-6-5-7-17(19)18(13-21(25)27)22(28)24(2)3/h5-13H,4,14H2,1-3H3,(H,23,26) INCHIAUX=NYPWZRQHFDYZLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124208 SCANS=21772 50.24157 1944.0 63.706051 2039.0 67.994492 2437.0 78.919113 2519.0 82.329002 2508.0 92.382973 2661.0 113.880203 2429.0 120.081421 2838.0 128.050934 18449.0 156.04512 3043.0 157.053619 11516.0 172.040634 3379.0 184.04126 17667.0 187.088333 2460.0 195.889008 2490.0 209.037506 9019.0 215.083008 14234.0 255.077164 4632.0 270.966705 2904.0 376.166199 60110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124209 PEPMASS=515.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Limonine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321 INCHI=InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20?,23-,24-,25+,26+/m0/s1 INCHIAUX=KBDSLGBFQAGHBE-QDTQPDKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124209 SCANS=21773 82.422684 2801.0 146.961166 30714.0 150.80809 2405.0 174.955963 44614.0 185.44313 2986.0 229.124268 2792.0 242.944122 17888.0 310.931854 3890.0 411.142548 3771.0 469.186401 108393.0 747.235718 3234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124210 PEPMASS=471.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Limonine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321 INCHI=InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20?,23-,24-,25+,26+/m0/s1 INCHIAUX=KBDSLGBFQAGHBE-QDTQPDKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124210 SCANS=21774 53.00264 3367.0 53.03912 19381.0 55.01828 34464.0 55.054649 5297.0 57.07045 3455.0 58.53302 3510.0 59.049599 21381.0 65.038879 7932.0 67.018242 15512.0 67.054611 62582.0 69.033867 37215.0 69.070236 97501.0 69.074158 5973.0 71.013184 5579.0 71.049553 4456.0 79.05452 139085.0 81.033707 90880.0 81.070213 48585.0 83.049202 15852.0 83.08577 3751.0 85.028687 3312.0 85.06517 4455.0 91.054359 106043.0 92.935043 3726.0 93.033661 6414.0 93.07 80359.0 95.01284 813590.0 95.04921 107628.0 95.085564 46874.0 97.028709 21313.0 97.064728 23853.0 99.080727 4652.0 102.809464 3526.0 103.054153 97103.0 105.069847 720298.0 107.049057 29414.0 107.085503 62478.0 109.028519 5713.0 109.064774 60308.0 109.101097 7689.0 111.080513 18847.0 115.054283 39619.0 117.069687 56278.0 119.049156 17566.0 119.085426 113602.0 121.02803 27306.0 121.064789 84211.0 121.101112 41958.0 123.044281 18074.0 123.079948 34167.0 123.116722 4769.0 128.061996 40683.0 129.070007 71366.0 130.07782 6096.0 131.049042 51370.0 131.085495 75935.0 132.056946 8058.0 133.064743 346085.0 133.101074 42781.0 135.08046 44720.0 135.117401 13977.0 137.059769 21214.0 137.095932 7862.0 139.075912 4807.0 139.111679 6417.0 141.069855 44788.0 142.077255 30056.0 143.085648 59653.0 144.056549 4710.0 145.064499 83388.0 145.101044 55927.0 147.0439 5193.0 147.080322 71430.0 147.116653 28865.0 149.059357 27833.0 149.095978 25973.0 151.075073 15761.0 153.054657 14506.0 153.070084 16528.0 154.077637 19774.0 155.085419 47784.0 156.093277 7913.0 157.064926 39690.0 157.101257 53045.0 158.072128 7222.0 159.044083 25453.0 159.080276 61973.0 159.116425 37682.0 161.059601 1030711.0 161.095398 29484.0 163.075058 36920.0 163.112015 6112.0 165.056137 4501.0 165.070114 20701.0 165.09166 6610.0 166.077087 8039.0 167.070312 5244.0 167.084839 32741.0 168.093658 13051.0 169.06517 35394.0 169.101044 49856.0 170.072784 4921.0 171.080093 53193.0 171.116806 23294.0 172.088776 6127.0 173.059875 27870.0 173.095993 41422.0 173.132233 17666.0 175.075119 74419.0 175.111511 25081.0 177.054688 28088.0 177.090744 8474.0 177.127594 5019.0 178.077591 4785.0 179.085312 33389.0 180.093765 7452.0 181.065353 5505.0 181.10141 26264.0 182.072632 15268.0 183.080139 32848.0 183.11702 35157.0 184.088226 6958.0 185.059433 51859.0 185.096283 40849.0 185.132507 8277.0 187.038879 18623.0 187.07515 93012.0 187.110687 24309.0 189.054764 6689.0 189.090622 12109.0 189.126663 4605.0 190.076874 3774.0 191.086517 6286.0 192.093674 7054.0 193.101547 20829.0 194.109695 6041.0 195.081146 36525.0 195.116959 29834.0 196.089325 8076.0 196.124588 4088.0 197.060089 3548.0 197.096329 55499.0 197.132629 19878.0 198.067337 6562.0 198.103882 3694.0 199.075531 37937.0 199.111267 24853.0 199.148651 5950.0 200.082977 20993.0 201.056 5228.0 201.091156 60987.0 201.127289 16203.0 203.068893 7570.0 203.087463 5326.0 203.105362 5123.0 204.092667 3854.0 205.049423 60682.0 205.101471 12598.0 206.109146 7345.0 207.080429 12538.0 207.116852 15756.0 208.088089 13312.0 209.096207 29719.0 209.132614 20747.0 210.103714 4187.0 211.075668 29870.0 211.111801 25636.0 212.083176 6863.0 213.090683 249688.0 213.127518 12861.0 215.106094 37305.0 215.142838 4993.0 216.09346 4795.0 217.084076 6731.0 217.103821 5487.0 217.123184 3803.0 219.081604 5719.0 219.116791 12477.0 220.087952 4171.0 220.124878 4863.0 221.095947 17473.0 221.133026 8488.0 222.103302 5667.0 223.074509 8577.0 223.111664 21455.0 223.148453 4893.0 225.090576 26779.0 225.126678 16178.0 227.107391 19619.0 227.144547 3952.0 229.122162 12887.0 231.064911 8277.0 231.116913 5452.0 233.096863 14805.0 233.131134 12632.0 234.103424 5796.0 235.111359 21691.0 237.091568 15947.0 237.126617 17759.0 237.1604 4292.0 239.106735 18281.0 239.142624 4723.0 241.085999 7649.0 241.124344 5820.0 243.100723 6957.0 243.139099 4002.0 244.088806 4546.0 245.095367 7759.0 246.104553 6501.0 247.111359 19579.0 248.119156 5999.0 249.090942 15360.0 249.126862 14875.0 250.099762 6643.0 250.131729 4049.0 251.107071 24919.0 251.141495 4385.0 252.114822 14352.0 253.087723 6043.0 253.122437 22030.0 255.100647 5690.0 259.108765 3832.0 261.09433 4249.0 261.127502 17259.0 262.098572 6582.0 263.106354 17634.0 263.141357 6857.0 264.115753 5796.0 265.122498 20151.0 267.101959 6661.0 267.136047 4662.0 269.188995 3893.0 271.171356 4720.0 275.108185 4108.0 277.123016 19369.0 279.10376 5132.0 279.138367 16363.0 280.109497 4530.0 281.118256 6872.0 289.121643 13891.0 291.138367 7438.0 293.118439 6405.0 293.15387 4346.0 295.132965 6800.0 295.167664 5049.0 303.174255 6633.0 305.115265 5474.0 305.15213 6303.0 306.155396 4082.0 307.132324 12746.0 307.167877 5975.0 309.147644 6965.0 319.168854 8013.0 321.18396 18278.0 323.125275 8552.0 323.16391 5365.0 327.150085 3574.0 335.124847 5963.0 335.166046 8226.0 337.179779 13607.0 339.19519 67229.0 340.129059 4397.0 341.137024 5728.0 347.164795 7136.0 349.179993 20586.0 363.195099 22884.0 365.174622 18719.0 365.217651 5213.0 367.190491 184179.0 375.159454 4018.0 379.188446 3952.0 381.20816 19303.0 383.183228 20182.0 383.22287 23739.0 389.175537 5558.0 391.189545 31414.0 393.171051 14129.0 407.185425 47208.0 409.199524 100558.0 411.179443 27234.0 425.194885 682408.0 427.210968 182500.0 435.178955 26871.0 443.206757 5508.0 453.191864 45122.0 471.200439 601603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124211 PEPMASS=505.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Limonine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321 INCHI=InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20?,23-,24-,25+,26+/m0/s1 INCHIAUX=KBDSLGBFQAGHBE-QDTQPDKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124211 SCANS=21775 69.033142 2546.0 69.158089 2387.0 82.42334 2803.0 95.816223 2867.0 136.247284 3241.0 146.960754 3974.0 191.578751 2782.0 212.559509 2792.0 219.984741 2380.0 305.625397 2506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124212 PEPMASS=493.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Limonine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321 INCHI=InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20?,23-,24-,25+,26+/m0/s1 INCHIAUX=KBDSLGBFQAGHBE-QDTQPDKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124212 SCANS=21776 63.74897 2417.0 92.410316 2585.0 102.451103 2561.0 116.279961 2758.0 146.174301 3137.0 169.945297 3058.0 365.783508 2566.0 493.182159 305811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124213 PEPMASS=428.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-indol-3-yl-2-{[(7-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl))s ulfonyl]amino}propanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26) INCHIAUX=RAMKHWNEZHGHEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124213 SCANS=21777 60.551929 2264.0 63.96196 3323.0 72.008904 2861.0 79.020813 2175.0 79.980843 3302.0 82.42157 3273.0 103.920189 4167.0 120.045303 119904.0 134.061447 3444.0 135.056 19211.0 142.065842 25786.0 148.040024 21391.0 161.047531 3519.0 162.05571 395971.0 164.035446 4542.0 176.035019 28485.0 186.05603 2963.0 199.017746 20685.0 226.017593 209761.0 241.028534 78100.0 291.882843 12978.0 428.091797 268227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124214 PEPMASS=430.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-indol-3-yl-2-{[(7-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl))s ulfonyl]amino}propanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26) INCHIAUX=RAMKHWNEZHGHEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124214 SCANS=21778 53.039139 3902.0 59.148071 2527.0 65.038933 17061.0 68.04982 4367.0 79.054451 46690.0 81.077164 3291.0 84.763443 3146.0 91.054169 19447.0 92.377029 3793.0 93.033783 4690.0 103.053947 4773.0 103.891617 3436.0 106.065079 64413.0 107.049187 31964.0 111.801933 3037.0 115.054077 44929.0 117.057404 38344.0 117.069702 17697.0 117.766899 2716.0 118.064934 270846.0 122.059708 5648.0 122.990044 2665.0 130.065018 667940.0 131.072495 23119.0 132.044357 4541.0 132.080612 352724.0 134.05986 243180.0 140.049667 3140.0 142.05307 4978.0 142.064972 90687.0 143.072937 41493.0 144.080612 104187.0 146.059875 390692.0 148.021042 11407.0 150.054749 18381.0 156.067627 13862.0 157.075851 244206.0 157.972061 3246.0 158.083664 400203.0 159.091492 779565.0 160.075607 46982.0 162.054657 64496.0 170.059692 49052.0 173.071365 3174.0 175.032013 5112.0 176.016251 6604.0 177.041611 16388.0 178.049545 56276.0 180.06485 4088.0 188.070328 459688.0 203.081253 131574.0 204.089127 5881.0 221.037537 5841.0 226.016571 24582.0 357.091583 3313.0 384.10025 213541.0 395.069916 3184.0 403.592896 2848.0 413.077179 7427.0 430.106262 40333.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124215 PEPMASS=452.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-indol-3-yl-2-{[(7-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl))s ulfonyl]amino}propanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26) INCHIAUX=RAMKHWNEZHGHEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124215 SCANS=21779 51.787281 2008.0 82.4002 2802.0 84.316963 2306.0 91.24128 2385.0 118.656952 2829.0 130.064651 4406.0 141.776672 2570.0 215.541641 2667.0 224.669815 2592.0 249.459244 2863.0 452.087402 414637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124216 PEPMASS=857.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-indol-3-yl-2-{[(7-methyl-3-oxo(2H,4H-benzo[3,4-e]1,4-oxazaperhydroin-6-yl))s ulfonyl]amino}propanoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(cc1S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)N=C(O)CO2 INCHI=InChI=1S/C20H19N3O6S/c1-11-6-17-15(22-19(24)10-29-17)8-18(11)30(27,28)23-16(20(25)26)7-12-9-21-14-5-3-2-4-13(12)14/h2-6,8-9,16,21,23H,7,10H2,1H3,(H,22,24)(H,25,26) INCHIAUX=RAMKHWNEZHGHEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124216 SCANS=21780 63.96204 5782.0 71.350433 3255.0 72.009018 5058.0 73.102074 3829.0 120.045326 188616.0 135.055969 17551.0 136.040329 4967.0 142.065948 44281.0 148.040421 24707.0 161.048767 5291.0 162.055939 483986.0 164.035339 3641.0 176.035248 36838.0 199.018616 20313.0 206.046539 6178.0 225.573837 3676.0 226.017868 225122.0 241.028839 88446.0 272.300262 4029.0 346.197968 4083.0 428.091797 652652.0 541.21936 3794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124217 PEPMASS=204.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ethyl 3-indoleacetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H13NO2/c1-2-15-12(14)7-9-8-13-11-6-4-3-5-10(9)11/h3-6,8,13H,2,7H2,1H3 INCHIAUX=HUDBDWIQSIGUDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124217 SCANS=21781 67.074547 31361.0 83.266449 29739.0 91.102943 38005.0 92.169441 35341.0 103.054916 119534.0 103.159767 35711.0 130.065475 23856780.0 131.068634 42533.0 158.097595 105431.0 176.070251 42977.0 204.102249 443360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124218 PEPMASS=335.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-1,5-dimethyl-4,6-dioxo-1,2,3,5,3a,6a-hexahydro-2 ,5-diazapentalenecarboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C)C(=O)C23)c1O INCHI=InChI=1S/C16H18N2O6/c1-16(15(22)23)10-9(13(20)18(2)14(10)21)11(17-16)7-5-4-6-8(24-3)12(7)19/h4-6,9-11,17,19H,1-3H3,(H,22,23) INCHIAUX=XDQGAOKGLVNKPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124218 SCANS=21782 53.03912 14690.0 55.054779 62876.0 56.049709 4784.0 57.90646 3363.0 58.02914 57981.0 65.039124 29826.0 68.04969 6988.0 70.065468 763180.0 70.26123 4292.0 71.049561 14957.0 73.956177 4112.0 79.054466 16904.0 80.049721 670535.0 81.033707 84555.0 81.070259 5952.0 82.065422 47065.0 82.400017 3858.0 84.04438 4037.0 88.039528 29750.0 91.054283 48382.0 93.033531 57630.0 94.0411 5543.0 95.049141 23357.0 96.044327 22368.0 97.064812 6201.0 98.060043 544279.0 99.044121 76790.0 103.054123 341091.0 105.069923 4735.0 107.049156 23978.0 108.044273 1073332.0 109.028236 4245.0 109.05201 20297.0 109.064453 17271.0 110.03614 110434.0 110.06031 5036.0 111.043983 71673.0 111.091629 70628.0 112.038727 7300.0 112.075401 15706.0 114.055 57569.0 115.054207 6878.0 118.065086 28305.0 119.048927 48859.0 121.132431 3733.0 122.035721 7995.0 122.059837 8421.0 123.044189 27829.0 124.039047 24674.0 124.051224 13614.0 124.075378 6852.0 125.059547 199688.0 126.054626 6222.0 127.038803 7977.0 127.086578 40329.0 129.069702 21486.0 131.049011 693134.0 133.052277 4806.0 133.064682 7835.0 134.059479 5317.0 135.043396 14363.0 135.080002 23590.0 136.040436 3457.0 136.051331 27951.0 137.046875 353100.0 137.059479 187568.0 137.071304 7976.0 138.055145 37563.0 139.049957 9375.0 140.070587 5642.0 143.04866 5012.0 144.044312 14825.0 144.057068 18503.0 144.080475 91402.0 145.064499 16806.0 146.036545 7307.0 146.060104 67037.0 147.043747 14466.0 147.067154 3753.0 148.051605 34828.0 148.075623 4608.0 148.546799 3712.0 149.059509 52037.0 150.054672 51128.0 150.090683 6605.0 151.039551 6294.0 151.062805 5690.0 151.074951 45336.0 152.070374 634351.0 153.018173 6086.0 153.054443 89252.0 155.05101 47683.0 155.081268 1236112.0 157.064636 25849.0 159.043854 156752.0 159.06665 8714.0 159.079971 21978.0 160.075699 6646.0 161.046356 54791.0 161.059479 160242.0 161.082382 6853.0 162.054672 338361.0 163.07518 478725.0 164.07016 8572.0 165.065674 635987.0 166.049728 51713.0 166.085632 33361.0 167.081482 28146.0 171.067291 3952.0 172.051666 29080.0 172.075378 248151.0 173.059738 15154.0 173.083191 22609.0 174.091064 16876.0 175.038452 21776.0 175.074966 21625.0 176.070358 1094149.0 176.10672 23435.0 177.078186 298019.0 178.085999 119811.0 179.093735 6959.0 180.101562 5534.0 184.060257 9479.0 186.029465 4299.0 186.091415 6005.0 187.075119 1110482.0 188.070175 32744.0 189.054306 157147.0 189.077927 227328.0 189.095825 7748.0 190.085815 7878.0 191.070816 28064.0 192.101227 16607.0 199.062622 8454.0 200.048996 6540.0 200.069794 50345.0 201.054245 78894.0 202.026291 5005.0 202.086365 35414.0 204.101608 1024135.0 205.048508 18149.0 206.080856 5289.0 206.117126 8086.0 207.064987 4336.0 209.286209 4910.0 209.306854 7933.0 211.070938 499861.0 214.085312 4534.0 215.053574 16575.0 215.069946 40465.0 216.065704 5900.0 217.049103 25525.0 217.073029 45326.0 218.08107 30452.0 220.0961 7026.0 222.075989 31219.0 224.091446 16133.0 230.081436 50975.0 231.065216 4208.0 232.07016 5289.0 232.09642 146173.0 243.052353 8840.0 244.094589 6688.0 245.129807 5776.0 248.091309 379588.0 257.0672 16643.0 257.093292 6263.0 258.075012 22110.0 263.138763 103179.0 266.102478 5627.0 272.091064 209499.0 273.08606 5283.0 274.094269 36774.0 289.117706 2188606.0 291.132965 150154.0 335.123047 5339929.0 336.713837 5229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124219 PEPMASS=333.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-1,5-dimethyl-4,6-dioxo-1,2,3,5,3a,6a-hexahydro-2 ,5-diazapentalenecarboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C)C(=O)C23)c1O INCHI=InChI=1S/C16H18N2O6/c1-16(15(22)23)10-9(13(20)18(2)14(10)21)11(17-16)7-5-4-6-8(24-3)12(7)19/h4-6,9-11,17,19H,1-3H3,(H,22,23) INCHIAUX=XDQGAOKGLVNKPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124219 SCANS=21783 53.864311 2323.0 57.578941 2561.0 60.483238 2420.0 76.937637 2356.0 82.409637 2986.0 84.045288 31103.0 86.024643 108650.0 86.030434 4870.0 92.394699 2231.0 96.045601 4139.0 105.221352 2348.0 112.040413 115026.0 118.667236 2792.0 121.029327 18463.0 122.037247 84060.0 134.024582 39360.0 136.232452 2397.0 137.06073 18327.0 138.055923 47386.0 144.639526 2570.0 148.019989 2410.0 150.056412 5263.0 153.066971 296949.0 163.063965 267383.0 174.032959 4431.0 178.087326 258316.0 199.064957 3150.0 222.077164 230653.0 231.05365 35430.0 231.077545 3413.0 246.076935 22907.0 248.093506 10502.0 262.988953 2800.0 289.11908 43828.0 333.110443 27684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124220 PEPMASS=357.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-hydroxy-3-methoxyphenyl)-1,5-dimethyl-4,6-dioxo-1,2,3,5,3a,6a-hexahydro-2 ,5-diazapentalenecarboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C2NC(C)(C(=O)O)C3C(=O)N(C)C(=O)C23)c1O INCHI=InChI=1S/C16H18N2O6/c1-16(15(22)23)10-9(13(20)18(2)14(10)21)11(17-16)7-5-4-6-8(24-3)12(7)19/h4-6,9-11,17,19H,1-3H3,(H,22,23) INCHIAUX=XDQGAOKGLVNKPO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124220 SCANS=21784 52.30302 2044.0 64.548813 2328.0 66.458641 2536.0 66.742889 2644.0 104.131958 2581.0 159.041245 31798.0 162.918808 2107.0 199.036865 3758.0 206.790161 2218.0 241.096054 2218.0 246.07399 16024.0 313.114502 5206.0 357.104797 134775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124221 PEPMASS=382.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-[(3-bromophenyl)methyl]-8-chloro-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Cl)n2Cc2cccc(Br)c2)n(C)c1=O INCHI=InChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3 INCHIAUX=JIAXKKAZTVDJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124221 SCANS=21785 61.00827 3052.0 63.023239 4995.0 65.038773 3580.0 66.046753 54189.0 72.017082 3349.0 81.044853 4910.0 89.038498 94413.0 90.04641 260246.0 94.041267 4147.0 105.07988 2963.0 112.750168 3438.0 120.834999 3107.0 125.015312 4992.0 153.052567 5965.0 157.004272 4618.0 162.675079 3154.0 168.964432 7316940.0 170.011719 6460.0 182.944534 6065.0 188.02179 5994.0 194.631866 3814.0 195.97551 6347.0 209.990875 107639.0 214.02507 45103.0 223.969788 4252.0 245.04184 13250.0 248.964661 22339.0 289.993103 5652.0 297.973969 16800.0 310.94519 12668.0 322.568024 3413.0 325.967834 19996.0 343.976532 7078.0 382.989349 2664356.0 424.013733 3671.0 608.51355 3634.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124222 PEPMASS=426.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-[(3-bromophenyl)methyl]-8-chloro-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Cl)n2Cc2cccc(Br)c2)n(C)c1=O INCHI=InChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3 INCHIAUX=JIAXKKAZTVDJAD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124222 SCANS=21786 56.158371 2256.0 66.567459 2417.0 68.995354 11965.0 75.811813 2254.0 88.341904 2771.0 92.402077 3758.0 92.995934 13439.0 98.022133 2149.0 104.310051 2523.0 112.985497 3824.0 118.9925 10202.0 120.88826 2425.0 130.992218 3915.0 142.992767 30878.0 158.005432 2854.0 180.989624 11868.0 192.989502 22662.0 203.368286 2714.0 205.062408 9322.0 213.114807 4246.0 254.986679 4253.0 292.98175 9426.0 320.979065 3835.0 342.932281 4477.0 342.979858 131271.0 362.985413 4451.0 371.828644 2533.0 406.976898 5024.0 426.981537 16956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124223 PEPMASS=434.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]aceta mide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-14(2)16-6-8-17(9-7-16)26-19(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)18-10-4-15(3)5-11-18/h4-11,13-14H,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=UVAPBMOKYLJOGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124223 SCANS=21787 51.915001 2791.0 51.969509 2705.0 60.651489 2693.0 66.731323 3511.0 71.343719 2851.0 74.391113 2719.0 82.384247 3998.0 93.277023 3066.0 108.565247 2991.0 130.064804 18141.0 131.071808 3211.0 144.080368 6466.0 145.076096 6075.0 157.075745 5003.0 157.942429 3740.0 158.059189 11846.0 159.066742 4566.0 160.075516 3722.0 162.036972 102622.0 164.052872 16949.0 169.075439 4068.0 172.0867 31062.0 174.036255 4372.0 175.03273 12409.0 184.086014 13428.0 185.09462 7204.0 189.047852 94729.0 190.031876 122769.0 193.042892 57703.0 198.06601 12766.0 202.042633 22923.0 211.073624 4948.0 212.081558 394136.0 213.089874 47694.0 213.826645 3533.0 216.058701 79177.0 217.042496 14631.0 230.037964 213525.0 237.07608 16624.0 238.084396 46487.0 244.053497 1357323.0 253.053299 13504.0 257.020264 5733.0 257.048981 116799.0 262.063629 39324.0 271.06424 847089.0 297.721893 4142.0 299.059204 1783492.0 434.161957 28636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124224 PEPMASS=432.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]aceta mide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-14(2)16-6-8-17(9-7-16)26-19(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)18-10-4-15(3)5-11-18/h4-11,13-14H,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=UVAPBMOKYLJOGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124224 SCANS=21788 57.975109 99956.0 65.014053 140734.0 65.998062 64135.0 68.013733 5711.0 80.074623 2710.0 89.305763 3397.0 92.025223 68162.0 93.009483 4250.0 103.464012 3172.0 104.300079 2698.0 131.061142 5340.0 134.557022 2836.0 135.031326 3058.0 151.993423 3028.0 155.061478 793710.0 156.056671 13687.0 172.077316 6690.0 182.07225 47464.0 187.03331 27099.0 197.059464 56262.0 198.066696 19766.0 206.064453 73487.0 207.470337 2711.0 214.04425 5651.0 223.062408 3331.0 225.078201 681915.0 228.023499 24392.0 228.059662 3951.0 236.071289 6341.0 237.078964 2659.0 241.073624 13178.0 255.004013 4505.0 255.034653 202292.0 256.042358 279963.0 257.05011 158008.0 269.049927 18972.0 271.065735 47358.0 297.044891 41478.0 342.132812 3315.0 358.167419 48545.0 432.149811 389066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124225 PEPMASS=456.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(methylethyl)phenyl]-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]aceta mide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C23H23N5O2S/c1-14(2)16-6-8-17(9-7-16)26-19(29)12-31-23-27-20-21(24-13-25-22(20)30)28(23)18-10-4-15(3)5-11-18/h4-11,13-14H,12H2,1-3H3,(H,26,29)(H,24,25,30) INCHIAUX=UVAPBMOKYLJOGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124225 SCANS=21789 53.87241 2376.0 61.56226 2193.0 65.987549 2353.0 73.941521 2910.0 82.385498 2335.0 148.808212 2496.0 220.605057 2695.0 232.077866 2862.0 234.091812 3524.0 279.03067 65404.0 280.037567 18918.0 321.040497 4875.0 346.8302 2659.0 456.145691 1076595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124226 PEPMASS=299.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carb onitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1O INCHI=InChI=1S/C15H14N4O3/c1-7-12-13(8-3-4-10(20)11(5-8)21-2)9(6-16)14(17)22-15(12)19-18-7/h3-5,13,20H,17H2,1-2H3,(H,18,19) INCHIAUX=DJTACERQBDYDTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124226 SCANS=21790 54.034271 3537.0 57.04512 59498.0 65.038834 12222.0 68.428848 3364.0 79.029266 20572.0 80.049454 3351.0 82.028923 7669.0 82.387367 3400.0 83.023987 4373.0 84.044403 35355.0 91.054489 4611.0 92.049362 14537.0 95.049026 5536.0 99.055283 28642.0 103.028938 4471.0 103.054039 13916.0 104.042168 3737.0 104.049469 5456.0 105.044777 28776.0 106.040176 6158.0 107.024002 12642.0 109.039551 17946.0 111.055206 137009.0 115.0541 14951.0 116.061653 5029.0 117.033478 11551.0 117.069778 13368.0 118.064362 5090.0 118.647652 2856.0 119.060379 5047.0 119.38076 2923.0 120.045174 4883.0 120.055344 62164.0 121.03936 3449.0 121.052162 4125.0 121.064438 4410.0 123.043961 69859.0 124.050308 31228.0 125.059799 7467.0 128.049072 3872.0 130.040237 16577.0 130.064957 54132.0 131.023987 5054.0 131.04866 6595.0 132.044113 26254.0 132.054993 6476.0 133.063675 22136.0 133.075424 6640.0 134.035263 27729.0 135.031326 6063.0 135.043304 3417.0 137.059387 4847.0 143.048645 4163.0 144.05661 21131.0 145.028229 42080.0 145.051926 6999.0 145.064407 7264.0 145.075684 34771.0 146.036102 22616.0 146.05986 16435.0 147.043549 6532.0 147.055038 31251.0 147.067368 39172.0 148.062836 5678.0 148.075027 4164.0 149.047333 6008.0 149.059326 22066.0 150.054596 36169.0 150.065842 31315.0 151.038498 5536.0 156.044571 4155.0 158.034103 4923.0 158.046631 11203.0 158.059875 69204.0 159.043015 4509.0 160.038574 7033.0 161.058792 45927.0 161.07164 10867.0 162.055511 3636.0 162.077621 24028.0 162.09166 5113.0 164.070068 5474.0 167.205887 2989.0 172.06218 26886.0 173.046692 32280.0 173.070908 144990.0 174.054367 34255.0 175.061478 849062.0 176.066452 11091.0 176.082718 58090.0 177.054733 127726.0 186.038864 47873.0 186.055496 31409.0 188.070267 82586.0 189.065491 16082.0 189.102127 5538.0 190.071991 185743.0 191.059143 6541.0 191.081604 26857.0 192.065094 37321.0 200.057632 46583.0 200.073898 13372.0 201.042908 27929.0 201.065384 493008.0 202.050232 4711.0 203.045166 19619.0 203.082214 39211.0 204.05188 25379.0 205.096756 48901.0 206.080322 5148.0 216.064941 284750.0 216.901505 3686.0 217.06041 209779.0 217.095764 41516.0 218.068207 456284.0 219.076019 69914.0 229.08371 23984.0 233.091644 4045552.0 234.099701 71562.0 239.067139 6866.0 240.077606 4192.0 241.058777 5072.0 242.395615 4036.0 244.071762 22762.0 256.392303 2987.0 257.078857 67453.0 259.094788 12931.0 267.06073 10136.0 267.088318 13081.0 272.102112 112132.0 282.086639 13765.0 299.113068 1484327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124227 PEPMASS=297.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-3-methoxyphenyl)-3-methyl-4H-pyrano[2,3-c]pyrazole-5-carb onitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3n[nH]c(C)c32)ccc1O INCHI=InChI=1S/C15H14N4O3/c1-7-12-13(8-3-4-10(20)11(5-8)21-2)9(6-16)14(17)22-15(12)19-18-7/h3-5,13,20H,17H2,1-2H3,(H,18,19) INCHIAUX=DJTACERQBDYDTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124227 SCANS=21791 65.014091 54066.0 68.995354 11362.0 78.506866 2198.0 82.402786 2424.0 88.184723 2044.0 89.014526 16575.0 92.380257 2722.0 104.285004 2800.0 112.985428 16729.0 115.029793 2491.0 117.045509 2793.0 124.015892 2565.0 132.02066 3608.0 134.02475 5357.0 146.035843 15805.0 173.04689 75638.0 185.035339 4229.0 188.060135 2644.0 198.057999 2314.0 203.493958 2699.0 215.045929 4333.0 216.05394 14937.0 217.039215 4848.0 217.061691 56607.0 224.811066 2226.0 225.067154 5536.0 238.063919 5364.0 254.057755 3712.0 267.052399 3582.0 281.068085 95645.0 282.076324 48280.0 297.099213 217908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124228 PEPMASS=401.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-methyl-5-(6-methylbenzoxazol-2-yl)phenyl]ca rboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(C)c(N=C(O)c4ccc5c(c4)OCCO5)c3)oc2c1 INCHI=InChI=1S/C24H20N2O4/c1-14-3-7-18-21(11-14)30-24(26-18)17-5-4-15(2)19(12-17)25-23(27)16-6-8-20-22(13-16)29-10-9-28-20/h3-8,11-13H,9-10H2,1-2H3,(H,25,27) INCHIAUX=IJWRYIURYASRRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124228 SCANS=21792 51.023499 3854.0 53.00246 4757.0 53.039009 5370.0 55.018181 7499.0 65.039047 29743.0 65.042137 3724.0 67.017906 13444.0 68.994034 2925.0 68.997566 48063.0 69.03392 45707.0 75.532013 3206.0 78.278923 2757.0 79.017761 4344.0 79.054512 123767.0 81.070442 3103.0 91.054237 5692.0 93.033119 11848.0 95.012833 39532.0 107.012688 221911.0 107.048813 20088.0 109.064583 6486.0 111.043701 15798.0 113.022881 20468.0 122.670357 3306.0 135.043686 12806.0 137.048706 5147.0 137.059753 100436.0 153.05452 83238.0 159.054108 3246.0 163.038635 3801571.0 178.155869 3010.0 187.41684 3315.0 194.096771 5326.0 195.080353 5520.0 221.082718 14495.0 222.091263 238544.0 237.102173 115196.0 238.109116 3672.0 240.102295 4190.0 265.096558 163938.0 317.126068 5550.0 327.112244 14640.0 345.120728 6258.0 351.220276 3192.0 383.138519 12171.0 401.149048 2595781.0 419.159149 4632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124229 PEPMASS=423.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2H,3H-benzo[e]1,4-dioxin-6-yl-N-[2-methyl-5-(6-methylbenzoxazol-2-yl)phenyl]ca rboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2nc(-c3ccc(C)c(N=C(O)c4ccc5c(c4)OCCO5)c3)oc2c1 INCHI=InChI=1S/C24H20N2O4/c1-14-3-7-18-21(11-14)30-24(26-18)17-5-4-15(2)19(12-17)25-23(27)16-6-8-20-22(13-16)29-10-9-28-20/h3-8,11-13H,9-10H2,1-2H3,(H,25,27) INCHIAUX=IJWRYIURYASRRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124229 SCANS=21793 77.91761 2410.0 82.389618 2531.0 82.945 3294.0 92.369659 2559.0 94.146317 3221.0 118.643753 3139.0 124.110779 2597.0 221.392395 2948.0 239.504349 2521.0 417.114685 2730.0 423.130829 824176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124230 PEPMASS=361.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flt-3 inhibitor CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCC3)cc1OC INCHI=InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22) INCHIAUX=FSPQCTGGIANIJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124230 SCANS=21794 51.023331 3226.0 53.03915 39064.0 55.018269 4136.0 59.163391 2416.0 65.038986 14478.0 66.046761 18830.0 66.996887 2552.0 68.997383 12009.0 69.033829 4806.0 73.945457 2819.0 77.03891 5908.0 79.054451 94552.0 81.034088 4116.0 81.070137 14149.0 82.041519 10614.0 91.05423 3974.0 92.025871 4123.0 92.364754 3514.0 94.041397 49941.0 95.049179 11690.0 98.036079 13293.0 105.033287 6811.0 107.048851 10789.0 109.028183 29597.0 109.064651 49266.0 111.007668 16509.0 115.832092 3023.0 121.028488 5099.0 122.036072 75049.0 126.030998 46064.0 136.201279 2840.0 137.059418 3054.0 141.054932 12298.0 155.070251 77281.0 165.054504 2636449.0 166.057312 21361.0 206.026779 34788.0 218.60495 2583.0 344.094482 1302982.0 349.206024 2973.0 358.286957 3288.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124231 PEPMASS=383.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flt-3 inhibitor CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCC3)cc1OC INCHI=InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22) INCHIAUX=FSPQCTGGIANIJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124231 SCANS=21795 54.080841 2369.0 55.155499 2285.0 62.863121 2233.0 66.737961 2900.0 75.187798 2487.0 82.391479 3082.0 104.274811 2469.0 110.503883 2523.0 162.342743 2765.0 184.890564 2737.0 228.612534 2371.0 259.498383 2747.0 262.805023 2752.0 366.078705 4433.0 383.102692 1105916.0 408.825653 3055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124232 PEPMASS=359.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Flt-3 inhibitor CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2sc3c(c2C(N)=O)CCCC3)cc1OC INCHI=InChI=1S/C18H20N2O4S/c1-23-12-8-7-10(9-13(12)24-2)17(22)20-18-15(16(19)21)11-5-3-4-6-14(11)25-18/h7-9H,3-6H2,1-2H3,(H2,19,21)(H,20,22) INCHIAUX=FSPQCTGGIANIJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124232 SCANS=21796 54.64761 2407.0 63.521259 3052.0 68.995247 3985.0 69.619766 2301.0 73.949219 3372.0 80.385452 2268.0 83.502724 2350.0 92.374748 2686.0 92.995667 15987.0 103.168297 2205.0 104.283028 2509.0 106.02961 4756.0 125.042877 35942.0 130.993088 3254.0 150.002075 52509.0 150.038071 13364.0 151.046143 204405.0 152.054092 36485.0 159.05632 65668.0 164.035965 2879.0 172.50882 2416.0 176.018723 4556.0 176.040848 2987.0 178.033295 177668.0 180.067047 19061.0 190.015137 2936.0 192.989395 6041.0 194.051819 36489.0 200.344162 2550.0 242.987518 4821.0 254.986069 14110.0 257.075623 13041.0 285.071838 4477.0 290.986664 2850.0 292.984283 13302.0 297.07019 3571.0 311.049377 19248.0 316.101227 3226.0 325.065063 12619.0 329.060425 14455.0 341.096008 5276.0 344.08255 5914.0 358.97525 17693.0 359.107208 599199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124233 PEPMASS=362.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-2-(5-(2-furyl)(1,3,4-oxa diazol-2-ylthio))acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(N=C(O)CSc2nnc(-c3ccco3)o2)cc(=O)n(C)c1=O INCHI=InChI=1S/C14H13N5O5S/c1-18-9(6-11(21)19(2)14(18)22)15-10(20)7-25-13-17-16-12(24-13)8-4-3-5-23-8/h3-6H,7H2,1-2H3,(H,15,20) INCHIAUX=BNWYAOALHYWXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124233 SCANS=21797 56.06815 2486.0 57.97525 683528.0 73.970947 2604.0 79.688187 2136.0 92.404938 3471.0 135.020218 241351.0 136.242401 2733.0 158.014359 2550.0 160.955872 2596.0 166.992279 603202.0 179.057785 2967.0 194.057327 3626.0 212.851562 2637.0 347.245483 2576.0 362.059662 20608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124234 PEPMASS=364.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-2-(5-(2-furyl)(1,3,4-oxa diazol-2-ylthio))acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(N=C(O)CSc2nnc(-c3ccco3)o2)cc(=O)n(C)c1=O INCHI=InChI=1S/C14H13N5O5S/c1-18-9(6-11(21)19(2)14(18)22)15-10(20)7-25-13-17-16-12(24-13)8-4-3-5-23-8/h3-6H,7H2,1-2H3,(H,15,20) INCHIAUX=BNWYAOALHYWXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124234 SCANS=21798 54.034531 2756.0 55.01844 18903.0 57.045219 49406.0 64.494476 2850.0 64.768982 2687.0 66.749992 3369.0 68.050003 12793.0 69.034248 2715.0 82.029007 35173.0 83.060562 4399.0 85.397987 2581.0 104.294342 3259.0 111.055344 618460.0 136.224442 3324.0 139.049881 17175.0 168.076736 392202.0 194.61853 3020.0 196.071686 3067037.0 224.612915 2777.0 246.545654 3004.0 364.068817 4821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124235 PEPMASS=386.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-2-(5-(2-furyl)(1,3,4-oxa diazol-2-ylthio))acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(N=C(O)CSc2nnc(-c3ccco3)o2)cc(=O)n(C)c1=O INCHI=InChI=1S/C14H13N5O5S/c1-18-9(6-11(21)19(2)14(18)22)15-10(20)7-25-13-17-16-12(24-13)8-4-3-5-23-8/h3-6H,7H2,1-2H3,(H,15,20) INCHIAUX=BNWYAOALHYWXSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124235 SCANS=21799 52.715309 2372.0 73.963898 2591.0 82.410767 3848.0 84.960609 2733.0 111.055183 25135.0 119.658173 2365.0 156.076233 3455.0 157.564209 2358.0 168.076447 20135.0 178.05864 48587.0 182.056747 2495.0 190.966675 2464.0 190.98822 4838.0 196.071625 135501.0 200.048157 5269.0 200.066605 12935.0 217.045258 3011.0 218.053528 84275.0 224.967468 2531.0 228.042938 10416.0 230.983734 3948.0 250.025421 122666.0 250.053314 4870.0 274.802612 2862.0 359.365814 2520.0 368.259705 2467.0 386.052521 294215.0 400.025421 3073.0 406.199585 2411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124236 PEPMASS=403.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C19H18N2O8/c1-9(2)27-19(24)15-14(11-5-3-4-6-12(11)21(25)26)17-16(29-18(15)20)13(23)7-10(8-22)28-17/h3-7,9,14,22H,8,20H2,1-2H3 INCHIAUX=PZSOXNOGNYAAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124236 SCANS=21800 50.015831 4204.0 51.02351 5289.0 53.002762 7007.0 55.018429 48572.0 57.034012 25092.0 64.031059 7496.0 65.039093 20655.0 67.018257 398693.0 68.013542 8786.0 68.02594 14761.0 68.050018 3546.0 68.997513 47978.0 69.033813 6910.0 70.337311 3184.0 71.01326 4452.0 73.028671 7408.0 78.033974 8917.0 79.01857 4257.0 79.042107 15546.0 79.784088 3488.0 80.050011 4997.0 80.236526 3084.0 81.033943 7193.0 83.012978 89453.0 84.020844 8550.0 85.028664 80547.0 89.038857 33261.0 90.034126 13962.0 91.041649 17629.0 91.05442 5111.0 92.025917 21418.0 92.049629 51798.0 92.346001 4139.0 95.012619 8786.0 96.044472 4990.0 97.028641 28026.0 98.035896 4657.0 101.023422 102645.0 102.033241 3645.0 102.046028 4432.0 103.041603 29776.0 103.054314 19502.0 103.303673 3435.0 104.049507 100324.0 104.251877 4060.0 105.033524 21852.0 105.057312 5220.0 106.028427 4247.0 106.065308 25795.0 107.012772 5597.0 108.044418 15117.0 110.060013 5384.0 111.007591 8700.0 113.02346 27319.0 114.033852 105258.0 115.041672 7824.0 115.054062 50159.0 116.049477 133962.0 116.057259 4733.0 117.057503 38256.0 118.052567 8030.0 118.065269 26509.0 118.617668 4745.0 119.036812 17973.0 119.060112 5885.0 120.04435 138370.0 124.171806 3455.0 125.023064 15147.0 126.018707 5572.0 127.041634 21710.0 128.049606 101968.0 128.061188 12936.0 129.044815 36849.0 129.056396 6843.0 129.06897 5150.0 130.028793 113077.0 130.03952 8448.0 130.064911 50433.0 131.037186 4907.0 131.049515 7845.0 131.06044 40349.0 132.033371 11291.0 132.044357 302627.0 133.052292 47387.0 134.023758 5475.0 134.059952 48027.0 135.03125 3515.0 135.055054 26202.0 136.039261 99741.0 137.046997 25548.0 140.0383 4992.0 140.048981 34990.0 141.018188 62642.0 141.030838 3962.0 141.033173 4654.0 141.044998 63891.0 141.056778 11107.0 142.02858 16147.0 142.041031 7537.0 142.052689 77288.0 142.065247 43610.0 143.035629 33294.0 143.060318 102215.0 143.072632 13000.0 144.032669 7653.0 144.044357 231740.0 144.067886 15745.0 144.080414 6562.0 145.027527 5333.0 145.039658 6322.0 145.052078 21901.0 145.075974 6620.0 146.023788 37731.0 146.046967 6028.0 146.059952 78660.0 147.055054 32940.0 148.039459 22412.0 149.047241 8094.0 150.055542 5774.0 152.049271 6036.0 153.044586 29528.0 153.057312 15514.0 154.029236 25546.0 154.051895 6829.0 154.065125 88568.0 155.036011 7262.0 155.048508 6033.0 155.060715 51842.0 155.073318 6704.0 156.04425 53649.0 157.039673 70087.0 157.052261 14290.0 158.023422 6762.0 158.04686 23827.0 158.06012 34175.0 159.03064 53790.0 159.055099 140861.0 159.069046 6438.0 160.039307 318490.0 160.063385 11028.0 160.076065 7745.0 161.034225 8013.0 161.047592 30896.0 161.070755 24524.0 162.05484 54726.0 163.050323 14994.0 166.051773 4812.0 167.036514 22888.0 167.059921 4251.0 168.031006 28565.0 168.044525 6256.0 168.057159 18331.0 169.039459 317696.0 169.076675 33059.0 170.008636 7880.0 170.023712 23933.0 170.046722 28053.0 170.060455 128516.0 171.029709 6358.0 171.055084 120141.0 171.06955 7795.0 172.039246 125746.0 172.058197 4463.0 172.062607 5184.0 172.076569 8468.0 173.047379 4213.0 173.071823 4661.0 174.055161 16056.0 175.050537 16462.0 176.034042 17620.0 177.041977 52915.0 177.066132 7511.0 178.050034 29252.0 179.060242 138421.0 180.044083 14947.0 180.068405 32028.0 181.012756 4191.0 181.037689 4829.0 181.076767 6773.0 182.060883 34947.0 183.028946 4396.0 183.054123 24782.0 183.070496 7273.0 183.091537 4417.0 184.038315 25213.0 185.033249 128142.0 185.071442 8472.0 186.056076 55940.0 187.050674 70084.0 188.018951 6127.0 188.035248 73365.0 189.065323 18958.0 190.013 4282.0 190.04985 29767.0 193.052658 4268.0 195.055176 31548.0 196.039001 17592.0 197.034286 44525.0 197.074677 31470.0 198.055191 64903.0 198.078888 35136.0 199.048309 78741.0 200.033813 20420.0 200.055161 8095.0 200.072632 7811.0 201.042358 7069.0 201.066208 6630.0 202.035187 6655.0 202.052551 7900.0 203.044662 66454.0 204.029037 41593.0 205.061111 24534.0 206.044327 4247.0 207.055389 18337.0 208.024017 21864.0 208.063065 66485.0 209.04715 8272.0 210.055695 38656.0 211.049957 7108.0 212.03418 22253.0 212.071167 43549.0 213.066681 6543.0 214.028 7346.0 214.049362 61860.0 215.043686 51651.0 216.041916 27426.0 216.065384 11971.0 217.062012 45953.0 222.056717 5112.0 223.047256 6086.0 223.066101 11390.0 224.034302 6651.0 224.059082 4846.0 225.029877 21015.0 225.067978 32365.0 226.032898 14196.0 226.050079 31145.0 227.041779 32644.0 228.064789 68082.0 229.050644 8630.0 230.060822 58673.0 231.037567 11554.0 232.05986 7545.0 235.049988 206926.0 236.057816 452934.0 237.066376 37257.0 238.049454 48753.0 239.057205 16730.0 240.068253 26337.0 241.034149 5544.0 241.060684 7871.0 242.033875 17359.0 243.040192 84091.0 243.07251 10105.0 244.022461 7848.0 244.059036 37534.0 245.055328 46168.0 246.076797 5141.0 250.050415 26550.0 251.059753 30304.0 252.059372 6314.0 253.060532 338625.0 254.043655 46789.0 255.052765 48678.0 256.028107 6045.0 256.059692 95659.0 257.068115 51234.0 258.039001 15654.0 260.055298 88207.0 261.050018 39746.0 263.046539 15538.0 264.052643 721564.0 265.060181 6505.0 266.044678 8046.0 267.048157 5957.0 268.047607 30620.0 269.055389 49552.0 270.03949 6445.0 271.03949 6378.0 271.071716 21905.0 272.054291 45039.0 274.03772 5954.0 274.070831 150852.0 280.047852 41849.0 281.055298 488855.0 282.06427 182367.0 282.091583 4168.0 282.099335 5521.0 283.046356 339678.0 284.055847 14327.0 285.050171 17929.0 289.058899 8310.0 295.0336 4599.0 296.042145 7079.0 297.043091 8189.0 298.058472 230407.0 299.066864 1300160.0 300.045197 81426.0 300.082214 9678.0 303.097534 8579.0 310.741669 3764.0 312.048431 5470.0 315.062103 17666.0 316.071564 58532.0 317.076843 121306.0 318.05954 16467.0 325.044647 158149.0 326.052124 21798.0 341.110382 4569.0 343.055573 386290.0 344.039276 57491.0 351.621368 4117.0 358.094818 4104.0 360.059418 38962.0 361.065948 224339.0 369.10376 3705.0 372.096741 6668.0 385.102631 214602.0 386.085449 7865.0 403.112915 502348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124237 PEPMASS=385.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b] pyran-3-carboxylate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)OC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-] INCHI=InChI=1S/C19H18N2O8/c1-9(2)27-19(24)15-14(11-5-3-4-6-12(11)21(25)26)17-16(29-18(15)20)13(23)7-10(8-22)28-17/h3-7,9,14,22H,8,20H2,1-2H3 INCHIAUX=PZSOXNOGNYAAIA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124237 SCANS=21801 50.465488 2871.0 53.002659 6719.0 53.624001 2590.0 57.034 28820.0 67.018303 102628.0 85.028702 32738.0 92.025848 3747.0 92.357246 3817.0 101.244392 3022.0 113.023308 53950.0 114.034012 3005.0 115.054321 4406.0 116.050323 2926.0 118.052078 3499.0 118.535362 2588.0 128.061417 3035.0 141.044998 3226.0 142.052444 21011.0 142.064453 7867.0 154.06543 6602.0 155.060623 28005.0 157.039627 13633.0 159.055359 4640.0 160.039246 10788.0 167.036606 3168.0 169.039642 427922.0 169.075134 14710.0 170.046051 5418.0 170.060226 20824.0 179.060516 34059.0 180.068268 6514.0 183.055191 61347.0 185.033813 32882.0 185.069336 3533.0 187.049789 3632.0 188.020493 4773.0 195.054642 5305.0 197.071075 11680.0 198.056564 6149.0 198.07901 13068.0 200.05835 4934.0 207.053741 4117.0 208.042404 3047.0 208.062866 20497.0 210.056381 4911.0 210.103485 3239.0 210.122955 3931.0 211.04953 13827.0 213.067001 2884.0 223.051544 2697.0 225.06546 6099.0 226.050873 2736.0 235.050354 54473.0 236.031158 5010.0 236.057861 144577.0 237.065735 15336.0 241.040741 3203.0 242.032852 5129.0 251.056381 3735.0 252.053894 4293.0 253.060608 301030.0 254.043274 3916.0 255.051559 3674.0 263.042633 2920.0 264.052856 154060.0 265.06076 27435.0 281.055511 114696.0 281.090393 4708.0 282.063293 408854.0 283.046875 28242.0 298.058197 175995.0 299.066071 562110.0 309.087097 14274.0 312.048431 4941.0 324.11142 20962.0 325.046204 12156.0 343.055573 39922.0 385.101776 16228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124238 PEPMASS=299.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,5-dimethoxyphenyl)methylene]benzo[b]thiophen-3-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C=C2Sc3ccccc3C2=O)c1 INCHI=InChI=1S/C17H14O3S/c1-19-12-7-8-14(20-2)11(9-12)10-16-17(18)13-5-3-4-6-15(13)21-16/h3-10H,1-2H3/b16-10- INCHIAUX=KMVGJYZITLCUSP-YBEGLDIGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124238 SCANS=21802 59.076519 3101.0 61.26403 3679.0 63.185459 3038.0 72.851402 5306.0 84.959877 16182.0 101.00309 4990.0 104.277603 3832.0 120.038292 7625.0 123.024063 56236.0 133.044891 7153.0 136.195831 5264.0 146.052475 87047.0 152.062363 22139.0 153.069962 32904.0 157.045273 16913.0 158.052612 126188.0 165.070175 38934.0 170.052597 1191711.0 171.060272 241071.0 172.068253 347535.0 172.085129 9747.0 173.039383 24277.0 174.047409 40590.0 179.048447 59874.0 181.064499 6498.0 183.060303 36252.0 185.075836 6415.0 186.047607 151915.0 189.035797 5812.0 193.06485 15025.0 198.047684 304117.0 199.055298 206419.0 200.063065 270988.0 202.042679 51370.0 212.063568 14323.0 213.034973 9339.0 213.07135 38301.0 214.042099 63303.0 226.042221 399890.0 227.050171 920389.0 228.057907 578641.0 229.064697 6251.0 230.037125 208581.0 238.043579 8844.0 239.050293 116298.0 241.06636 45068.0 243.04512 8865.0 243.079941 6550.0 254.036041 30992.0 255.044998 567408.0 256.052612 523034.0 268.053986 5510.0 269.058472 13611.0 271.039825 86649.0 272.047546 203657.0 276.154541 8745.0 283.039856 254286.0 284.047607 8342504.0 299.071045 10057308.0 300.413147 6575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124239 PEPMASS=402.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(Cl)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-4-6-12(19)7-5-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DJBGBKZMPSWJNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124239 SCANS=21803 59.330181 3144.0 69.03389 484505.0 82.393806 3184.0 111.000038 4122.0 137.015274 6012.0 138.010498 2998553.0 138.994522 84135.0 139.005295 5774.0 145.052048 33976.0 146.056244 21054.0 154.043671 6931.0 156.021347 48546.0 156.579849 4066.0 157.964783 3429.0 164.068695 5519.0 179.037308 42982.0 187.418854 3139.0 197.049088 780229.0 198.033661 4127.0 206.036636 3730146.0 224.035538 4157.0 247.062988 27468.0 266.09552 4430.0 326.070831 3540.0 402.077576 438509.0 406.902252 3283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124240 PEPMASS=424.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(4-chlorophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydro purin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4ccc(Cl)cc4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16ClN5O2S/c1-9-13(22-17(26-9)11-4-6-12(19)7-5-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=DJBGBKZMPSWJNX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124240 SCANS=21804 50.89188 2694.0 53.011559 2905.0 60.214001 2233.0 69.033821 23560.0 73.941856 2456.0 92.362877 3813.0 96.62207 3028.0 103.797363 2629.0 104.269478 3430.0 122.365868 3040.0 136.18959 2392.0 138.010452 170006.0 194.760101 2521.0 206.036682 102145.0 217.068909 2867.0 218.023071 73511.0 219.031067 92866.0 424.059753 1165287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124241 PEPMASS=333.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-tr iazin-6-yl))amino]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CNc2nnc(O)nc2O)ccc1O INCHI=InChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+ INCHIAUX=AVLKQJXYLBZMPQ-PJQLUOCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124241 SCANS=21805 58.97887 2023.0 60.54554 2500.0 69.008949 3827.0 70.434097 3054.0 73.963997 1986.0 79.017258 3641.0 80.025291 16413.0 80.676842 2600.0 82.408318 2476.0 84.020157 23905.0 87.24334 2307.0 96.020767 5165.0 98.035927 130132.0 104.299431 2763.0 105.021942 48749.0 111.020233 3624.0 112.014999 2462.0 124.015022 5039.0 127.02597 5559.0 133.005569 5178.0 133.016907 123541.0 134.024765 64133.0 135.032455 31746.0 136.040222 12842.0 139.026108 27953.0 140.033615 2871.0 141.041672 13573.0 148.040268 10316.0 150.042908 10307.0 150.056 10500.0 153.055115 2914.0 161.575974 2508.0 165.066116 3815.0 167.021057 55553.0 177.03038 5112.0 181.03714 13003.0 184.047897 5184.0 198.06337 10610.0 212.41449 3058.0 216.483322 2318.0 220.666443 2616.0 247.082932 3756.0 248.933243 3070.0 262.998657 2218.0 290.089661 41428.0 333.095551 277653.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124242 PEPMASS=335.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-tr iazin-6-yl))amino]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CNc2nnc(O)nc2O)ccc1O INCHI=InChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+ INCHIAUX=AVLKQJXYLBZMPQ-PJQLUOCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124242 SCANS=21806 51.989159 2269.0 53.038891 4469.0 55.018391 4234.0 55.02956 31412.0 56.013519 13734.0 58.178539 2408.0 58.960892 2735.0 65.038948 14734.0 67.054459 15438.0 68.997467 2485.0 69.008583 27358.0 69.838409 2661.0 70.032822 2571.0 70.040253 29807.0 71.012909 3583.0 80.049767 4575.0 84.019943 4135.0 85.028442 3294.0 85.039703 5579.0 85.050583 2630.0 92.38472 2907.0 93.0336 5516.0 95.049019 3630.0 96.019173 3944.0 107.06057 3809.0 108.020271 17006.0 108.044228 4447.0 109.064827 3281.0 110.036362 19132.0 111.03009 29517.0 111.043716 14514.0 112.014954 6329.0 113.045853 4987.0 122.060219 4718.0 123.044197 15650.0 125.059753 32540.0 130.024719 39843.0 135.031342 63585.0 135.055206 40926.0 137.047119 20198.0 137.059738 28155.0 138.06752 19830.0 139.024948 119040.0 141.040558 419680.0 141.053299 16301.0 150.042419 12023.0 150.054703 175981.0 151.04985 55376.0 151.062714 29246.0 152.057983 18300.0 152.070312 148226.0 162.055222 2837.0 165.066086 27702.0 167.019958 23021.0 167.081329 616305.0 169.035614 13737.0 179.081451 34499.0 183.062958 3449.0 184.045609 13062.0 207.076996 3822.0 233.887527 2694.0 303.071167 4945.0 335.109039 272581.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124243 PEPMASS=357.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-tr iazin-6-yl))amino]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CNc2nnc(O)nc2O)ccc1O INCHI=InChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+ INCHIAUX=AVLKQJXYLBZMPQ-PJQLUOCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124243 SCANS=21807 50.569099 2412.0 57.455681 2189.0 73.950546 2484.0 74.597733 2249.0 78.087013 2419.0 92.375038 4046.0 111.000504 2239.0 130.49826 2219.0 198.023239 2386.0 211.482956 2515.0 277.817047 2652.0 330.796173 2326.0 338.880829 2453.0 357.091064 159890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124244 PEPMASS=667.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-hydroxy-3-methoxyphenyl)-1-azavinyl]-2-[(3,5-dioxo(2H,4H-1,2,4-tr iazin-6-yl))amino]acetamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NN=C(O)CNc2nnc(O)nc2O)ccc1O INCHI=InChI=1S/C13H14N6O5/c1-24-9-4-7(2-3-8(9)20)5-15-17-10(21)6-14-11-12(22)16-13(23)19-18-11/h2-5,20H,6H2,1H3,(H,14,18)(H,17,21)(H2,16,19,22,23)/b15-5+ INCHIAUX=AVLKQJXYLBZMPQ-PJQLUOCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124244 SCANS=21808 80.024963 3903.0 84.020264 5087.0 91.747749 2603.0 98.035896 40657.0 105.021721 14302.0 106.789886 3006.0 133.016968 48619.0 134.024506 23714.0 135.03244 6547.0 139.026047 6228.0 167.021271 10650.0 199.691025 3472.0 244.258591 3016.0 290.090973 2904.0 333.09549 189872.0 397.236603 3196.0 548.537354 3036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124245 PEPMASS=534.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(4-chloro-2-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc(Cl)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-21-9-8-17(27)14-22(21)30(33)34/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=XYTNHDBBAJXMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124245 SCANS=21809 53.03236 2630.0 92.383507 2679.0 104.294884 4104.0 135.862732 3479.0 308.703918 2882.0 368.808258 3113.0 534.139099 2523661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124246 PEPMASS=512.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(4-chloro-2-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc(Cl)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-21-9-8-17(27)14-22(21)30(33)34/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=XYTNHDBBAJXMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124246 SCANS=21810 59.049419 3039.0 60.809422 2625.0 73.445351 2413.0 78.144417 2778.0 82.400429 2884.0 90.176643 2556.0 92.379868 2692.0 114.009773 2852.0 118.666641 3125.0 127.01825 19917.0 134.896439 2522.0 142.005051 22492.0 144.647507 2788.0 152.013214 2985.0 153.020966 39167.0 155.000488 16718.0 157.014923 2553.0 165.069397 6360.0 166.028397 6415.0 167.07193 5646.0 168.008484 10068.0 179.036102 13460.0 181.085388 2431.0 182.095505 12625.0 185.010864 71971.0 194.252121 3394.0 196.074722 11188.0 209.080963 3500.0 210.069962 3534.0 210.090927 72539.0 220.074829 18817.0 223.061859 16073.0 224.069504 38607.0 238.086029 34962.0 241.872589 3188.0 250.084488 3766.0 254.081024 2939.0 312.1203 5964.0 436.104248 256791.0 454.111511 2775.0 464.704987 2721.0 512.145264 3177.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124247 PEPMASS=510.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(4-chloro-2-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc(Cl)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-21-9-8-17(27)14-22(21)30(33)34/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=XYTNHDBBAJXMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124247 SCANS=21811 50.738701 2701.0 52.801979 2360.0 82.426498 4221.0 104.731667 3077.0 105.799301 2793.0 116.927834 3733.0 117.928368 3768.0 151.006836 5849.0 158.027512 2693.0 165.993927 20359.0 166.065994 12650.0 167.001938 4529.0 172.039963 19891.0 177.023697 3602.0 181.052139 3447.0 182.060776 4349.0 184.077103 4620.0 192.045288 13301.0 193.016541 4480.0 194.060776 242861.0 195.068893 84068.0 196.076736 25252.0 205.728897 2902.0 208.076279 12909.0 208.428085 15720.0 210.055527 14678.0 212.071823 21052.0 221.047745 12527.0 222.055923 55055.0 223.063339 28643.0 226.050339 3174.0 238.050964 58755.0 239.058456 31219.0 262.016846 2781.0 266.08197 16754.0 296.092346 2583.0 297.100281 299922.0 298.10788 81850.0 303.214447 2715.0 310.106781 5505.0 510.142792 213961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124248 PEPMASS=556.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(4-chloro-2-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc(Cl)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-21-9-8-17(27)14-22(21)30(33)34/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=XYTNHDBBAJXMSE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124248 SCANS=21812 56.114719 2772.0 71.917542 2578.0 73.971001 3050.0 80.008308 2433.0 84.058578 2541.0 92.399277 2919.0 104.307159 3577.0 104.626862 2560.0 148.956696 4222.0 165.994659 4727.0 194.060974 20720.0 195.067444 11548.0 210.05542 3168.0 222.055542 5395.0 236.838181 3399.0 238.051849 5571.0 292.722626 2730.0 297.100067 29198.0 298.108826 28709.0 310.456055 2556.0 310.710785 2977.0 510.140869 28367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124249 PEPMASS=813.512 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=oligomycin A CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C INCHI=InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 INCHIAUX=MNULEGDCPYONBU-WMBHJXFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124249 SCANS=21813 57.250542 3294.0 67.054672 22404.0 68.763428 3655.0 69.070168 44043.0 79.054497 4547.0 81.070282 14740.0 93.07019 8155.0 93.960091 3868.0 95.085579 53379.0 105.070137 5170.0 107.085617 7346.0 109.101433 25153.0 119.08567 5256.0 135.117065 3612.0 136.205902 3688.0 137.096909 4383.0 153.052963 4192.0 195.100403 7248.0 297.394745 4147.0 367.174377 5026.0 469.326843 4717.0 813.510864 501919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124250 PEPMASS=791.53 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=oligomycin A CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C INCHI=InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 INCHIAUX=MNULEGDCPYONBU-WMBHJXFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124250 SCANS=21814 55.01833 7702.0 55.05476 76880.0 57.034 60868.0 57.070431 16880.0 65.039032 20637.0 67.054688 290435.0 68.010323 4119.0 69.033951 110059.0 69.07029 233376.0 70.822838 4170.0 71.01297 4192.0 71.04953 24855.0 78.25148 4212.0 79.054543 156913.0 81.07019 354545.0 82.386383 4924.0 83.049362 51568.0 83.085983 40949.0 85.028633 35803.0 85.065132 76336.0 91.054428 135856.0 93.070053 350184.0 95.049278 46971.0 95.085663 520465.0 97.028511 24550.0 97.064911 90146.0 97.101433 34627.0 99.044327 17206.0 99.080704 74039.0 103.054176 5210.0 105.061783 6636.0 105.06987 199498.0 107.049271 4539.0 107.085548 406492.0 109.028473 6449.0 109.064903 106623.0 109.10125 214695.0 111.044128 33569.0 111.08049 83750.0 113.059753 70258.0 113.096153 17106.0 117.069901 34789.0 119.085602 223336.0 121.064636 57975.0 121.101196 183797.0 121.108688 5762.0 121.996803 4763.0 123.080391 162230.0 123.116814 96919.0 125.060066 27463.0 125.096123 162626.0 127.075394 24566.0 127.111992 6050.0 128.063202 4742.0 129.06955 17043.0 130.078293 4172.0 131.085663 66180.0 133.101227 145073.0 135.080551 61804.0 135.116852 76688.0 136.089188 5134.0 137.060379 5689.0 137.0961 143910.0 137.13205 21220.0 139.075714 20992.0 139.111801 88496.0 141.091919 6260.0 142.077408 6567.0 143.08548 41335.0 143.106415 9452.0 144.092957 5568.0 145.101334 95334.0 147.080933 6691.0 147.116837 126064.0 148.088333 5802.0 149.095963 66781.0 149.132431 105557.0 151.075134 39416.0 151.111908 29755.0 153.090988 39537.0 153.127243 4694.0 155.085449 4987.0 155.106918 23194.0 156.093521 7079.0 157.100769 43548.0 158.109909 5314.0 159.080048 5171.0 159.11676 91519.0 161.096436 30794.0 161.132385 63341.0 163.112106 49314.0 163.147552 37105.0 165.127121 34152.0 167.142929 26073.0 169.1017 17317.0 170.108337 4452.0 171.1017 15229.0 171.11705 46407.0 173.096344 6334.0 173.132278 70467.0 175.112 19320.0 175.148453 45258.0 177.127502 18113.0 177.163452 43109.0 179.107224 31287.0 179.143326 21900.0 181.122375 149703.0 181.158936 6031.0 183.117218 16031.0 183.137177 4939.0 185.080215 4924.0 185.133423 29710.0 187.111969 7733.0 187.148331 93614.0 189.127869 21819.0 189.163651 81929.0 191.106995 8337.0 191.141846 6468.0 193.158524 8921.0 195.138184 5265.0 197.115875 8124.0 197.133835 9475.0 197.153717 6006.0 199.132355 19149.0 199.148773 19596.0 201.128616 5967.0 201.163986 20992.0 203.143539 21067.0 203.178421 5826.0 205.158859 90060.0 207.174515 110508.0 209.115845 8883.0 211.147491 5379.0 213.1651 8338.0 215.17926 27346.0 217.159012 8044.0 217.195312 5868.0 221.153 6166.0 223.169205 79697.0 225.163391 14825.0 225.18486 60899.0 227.126846 5105.0 227.179123 27444.0 229.195694 18409.0 231.138245 5020.0 231.176758 5724.0 233.190903 5395.0 235.169266 5642.0 241.196381 6229.0 243.17334 4906.0 245.190231 22041.0 249.18779 6476.0 257.187866 4990.0 257.226257 4895.0 263.126923 17128.0 271.206299 14903.0 273.148285 9415.0 283.208496 5020.0 289.216919 14530.0 291.158997 32000.0 295.241486 16038.0 297.221252 8707.0 307.225189 6170.0 309.169586 38285.0 311.240082 7195.0 313.252045 26294.0 315.230713 6575.0 317.210571 9030.0 323.274261 5837.0 327.178528 5624.0 329.246948 52414.0 331.261749 24162.0 333.277374 5618.0 335.221008 25944.0 337.164948 4789.0 369.278961 8031.0 371.298187 4490.0 385.270172 16740.0 387.288757 5376.0 393.315308 24513.0 403.27951 16655.0 411.325409 87652.0 429.335632 111843.0 445.226349 4434.0 447.346893 53772.0 513.318726 17734.0 523.377197 5339.0 531.33197 21008.0 566.876892 5236.0 609.450562 6160.0 675.443054 5118.0 755.492798 7711.0 773.514526 8608.0 791.52887 61044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124251 PEPMASS=835.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=oligomycin A CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C INCHI=InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 INCHIAUX=MNULEGDCPYONBU-WMBHJXFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124251 SCANS=21815 58.686131 2985.0 59.013111 4125.0 60.854858 3017.0 66.748169 3368.0 68.99791 13984.0 71.013527 41760.0 71.049828 4776.0 73.029251 5192.0 81.034378 42044.0 99.04525 33448.0 101.061203 13459.0 107.050621 3336.0 109.029518 70565.0 113.060753 81945.0 114.796303 3831.0 129.055664 39675.0 136.220383 4554.0 141.05574 18920.0 185.411789 3030.0 209.605301 5693.0 209.623535 4558.0 243.123795 5227.0 308.637451 3685.0 533.351013 36035.0 545.385132 22214.0 573.276733 4194.0 573.3797 132034.0 621.964905 3606.0 641.444458 6083.0 675.453003 8361.0 687.44281 5842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124252 PEPMASS=789.516 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=oligomycin A CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C INCHI=InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1 INCHIAUX=MNULEGDCPYONBU-WMBHJXFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124252 SCANS=21816 55.018532 5363.0 55.897221 3000.0 57.034111 114967.0 59.013451 13252.0 65.03936 6019.0 68.997963 54490.0 70.705261 3105.0 71.013634 38164.0 71.049919 13576.0 73.029373 5192.0 81.034523 83730.0 82.40271 4675.0 83.050163 7936.0 85.029373 13048.0 97.029083 3158.0 99.045174 95983.0 99.596169 3068.0 101.06086 33874.0 104.601212 3224.0 109.029503 141998.0 111.045197 5239.0 113.060806 148941.0 118.652939 4313.0 121.065758 15401.0 128.688889 3485.0 129.055649 62841.0 135.082611 3621.0 136.213547 4223.0 141.055832 53814.0 150.313324 3774.0 177.091949 5096.0 179.107697 3866.0 243.124969 4522.0 245.419861 3687.0 321.905365 3585.0 410.528198 5109.0 431.31015 3259.0 505.356018 14629.0 527.374268 5207.0 533.348389 123040.0 533.439575 5064.0 545.386169 41795.0 573.380127 260951.0 641.436829 3624.0 675.447754 16670.0 687.447083 4651.0 739.726807 3949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124253 PEPMASS=454.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(4-methylpiperidyl)carbonyl]-2-oxohydroquino lyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(C(=O)c2cc(=O)n(CC(O)=Nc3ccc(F)c(Cl)c3)c3ccccc23)CC1 INCHI=InChI=1S/C24H23ClFN3O3/c1-15-8-10-28(11-9-15)24(32)18-13-23(31)29(21-5-3-2-4-17(18)21)14-22(30)27-16-6-7-20(26)19(25)12-16/h2-7,12-13,15H,8-11,14H2,1H3,(H,27,30) INCHIAUX=UEDFJLLHKQXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124253 SCANS=21817 63.151939 2674.0 65.882004 2640.0 69.975014 3128.0 102.235329 2972.0 112.985733 5282.0 116.050774 3300.0 118.667763 4497.0 128.05069 254499.0 131.037964 2870.0 142.066284 12521.0 144.002335 64621.0 144.045303 40627.0 146.061264 26846.0 156.045517 50945.0 157.053452 86736.0 172.040695 68735.0 174.056183 17213.0 183.03299 3606.0 184.040512 235602.0 185.04718 4112.0 209.678589 5888.0 215.561615 3417.0 223.123978 3589.0 225.140244 4028.0 240.139053 3011.0 241.135269 23776.0 251.119583 19455.0 255.149948 19290.0 257.128693 3423.0 269.129791 227923.0 283.145599 61434.0 285.125031 19391.0 309.124634 71831.0 356.771362 2881.0 454.13443 733286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124254 PEPMASS=456.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(4-methylpiperidyl)carbonyl]-2-oxohydroquino lyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(C(=O)c2cc(=O)n(CC(O)=Nc3ccc(F)c(Cl)c3)c3ccccc23)CC1 INCHI=InChI=1S/C24H23ClFN3O3/c1-15-8-10-28(11-9-15)24(32)18-13-23(31)29(21-5-3-2-4-17(18)21)14-22(30)27-16-6-7-20(26)19(25)12-16/h2-7,12-13,15H,8-11,14H2,1H3,(H,27,30) INCHIAUX=UEDFJLLHKQXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124254 SCANS=21818 50.938801 2538.0 51.108799 2698.0 55.054798 67086.0 56.485771 3056.0 66.952209 2899.0 69.070282 11278.0 70.065407 11602.0 70.140839 2521.0 80.419724 2741.0 83.085823 95704.0 84.081253 28166.0 92.377663 4311.0 96.080811 4024.0 97.065018 12600.0 98.096527 40554.0 106.06485 3307.0 112.112137 224600.0 118.657257 3066.0 126.091431 361983.0 128.049438 31874.0 130.06517 74354.0 133.0522 5951.0 144.08136 5768.0 146.061081 9410.0 156.04422 19721.0 157.052231 4431.0 157.076523 3545.0 158.060028 125046.0 169.076126 76515.0 170.847107 2977.0 170.964127 4778.0 182.082962 4196.0 183.091476 12714.0 185.070724 13000.0 186.054993 145041.0 197.107574 5357.0 213.066223 25273.0 218.33577 3070.0 227.154648 3246.0 239.154099 62783.0 255.148346 34288.0 271.144012 315045.0 283.143982 377043.0 303.407501 3709.0 311.138794 1128955.0 313.54007 2988.0 324.171753 16432.0 350.563904 3347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124255 PEPMASS=478.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(4-methylpiperidyl)carbonyl]-2-oxohydroquino lyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(C(=O)c2cc(=O)n(CC(O)=Nc3ccc(F)c(Cl)c3)c3ccccc23)CC1 INCHI=InChI=1S/C24H23ClFN3O3/c1-15-8-10-28(11-9-15)24(32)18-13-23(31)29(21-5-3-2-4-17(18)21)14-22(30)27-16-6-7-20(26)19(25)12-16/h2-7,12-13,15H,8-11,14H2,1H3,(H,27,30) INCHIAUX=UEDFJLLHKQXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124255 SCANS=21819 58.09203 2897.0 60.103249 2606.0 60.541458 3356.0 60.78429 3128.0 74.343979 2887.0 75.165382 2590.0 83.332207 2606.0 104.288696 3133.0 175.833511 3000.0 287.127716 2597.0 358.59024 3226.0 381.04071 19310.0 478.130585 1444142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124256 PEPMASS=500.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-{4-[(4-methylpiperidyl)carbonyl]-2-oxohydroquino lyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCN(C(=O)c2cc(=O)n(CC(O)=Nc3ccc(F)c(Cl)c3)c3ccccc23)CC1 INCHI=InChI=1S/C24H23ClFN3O3/c1-15-8-10-28(11-9-15)24(32)18-13-23(31)29(21-5-3-2-4-17(18)21)14-22(30)27-16-6-7-20(26)19(25)12-16/h2-7,12-13,15H,8-11,14H2,1H3,(H,27,30) INCHIAUX=UEDFJLLHKQXHDK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124256 SCANS=21820 65.922943 2934.0 73.963638 2703.0 92.391037 2603.0 94.007278 2542.0 104.402222 2321.0 128.051498 5423.0 154.116058 2660.0 184.041367 5671.0 190.250687 3040.0 208.093781 12629.0 209.344513 2877.0 253.952637 2614.0 269.130493 5859.0 365.727203 3045.0 454.135345 30925.0 458.974884 2829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124257 PEPMASS=442.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C20H16ClN5O3S/c1-29-15-8-7-12(21)9-14(15)24-16(27)10-30-20-25-17-18(22-11-23-19(17)28)26(20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=OHIZWTFQEFBXCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124257 SCANS=21821 52.986881 3260.0 67.574387 3181.0 68.075363 4001.0 71.496498 3174.0 72.858322 3306.0 92.367462 5118.0 98.798607 3406.0 104.272331 5564.0 106.065239 4064.0 116.049423 20335.0 118.636276 3782.0 131.05986 7894.0 134.059021 3897.0 136.021103 6224.0 143.060089 20582.0 144.044403 12162.0 145.051392 7096.0 148.021393 195057.0 148.034836 7197.0 150.037277 28579.0 155.013138 4063.0 155.059845 16037.0 157.027786 4790.0 158.071213 39556.0 160.022141 4340.0 161.016464 21176.0 161.046509 7028.0 166.005508 4727.0 170.070587 31031.0 171.078796 13656.0 175.032211 218588.0 176.016205 170699.0 179.027039 85624.0 186.065125 3533.0 187.03186 4111.0 187.0495 5631.0 188.027466 46161.0 195.06665 4753.0 197.058578 6025.0 198.065948 722620.0 199.073517 98401.0 202.042999 146440.0 203.027145 29091.0 213.075867 3759.0 214.042175 5713.0 216.022324 357417.0 223.060593 16975.0 224.069305 63999.0 225.077286 12420.0 230.037918 2545055.0 239.03894 31490.0 243.033127 168210.0 248.048416 85585.0 248.075363 4564.0 256.039215 4611.0 257.048615 1433871.0 260.894928 3548.0 285.043457 3150826.0 304.390106 4548.0 442.06778 5686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124258 PEPMASS=440.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C20H16ClN5O3S/c1-29-15-8-7-12(21)9-14(15)24-16(27)10-30-20-25-17-18(22-11-23-19(17)28)26(20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=OHIZWTFQEFBXCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124258 SCANS=21822 57.975121 48075.0 62.153469 2608.0 63.368359 2997.0 65.014069 116467.0 65.998093 59264.0 66.744926 3264.0 68.013763 12750.0 72.636139 2915.0 92.025284 70880.0 93.009331 10960.0 96.986542 3370.0 103.958344 2915.0 128.87178 2937.0 135.030701 3848.0 141.045776 682490.0 142.006424 20007.0 142.04068 12609.0 164.999146 3066.0 167.985657 3872.0 168.056412 31456.0 173.018295 22598.0 176.989227 5520.0 179.985779 14566.0 183.043808 48337.0 184.052322 22517.0 194.001984 16136.0 195.00943 23661.0 200.028961 6293.0 209.047272 5467.0 211.062531 424207.0 212.966019 11605.0 214.007492 22420.0 222.05394 4769.0 227.057602 5987.0 227.989105 78561.0 233.733459 3331.0 235.926819 3741.0 241.018982 236549.0 242.02684 407208.0 243.034515 133293.0 251.309494 3079.0 255.034286 14925.0 257.050262 340902.0 283.02948 14438.0 334.049408 43572.0 351.052734 39146.0 366.07608 318211.0 440.059174 116893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124259 PEPMASS=464.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-(6-oxo-9-phenylhydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccccc1 INCHI=InChI=1S/C20H16ClN5O3S/c1-29-15-8-7-12(21)9-14(15)24-16(27)10-30-20-25-17-18(22-11-23-19(17)28)26(20)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=OHIZWTFQEFBXCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124259 SCANS=21823 52.939171 2315.0 53.87188 2359.0 55.44566 2813.0 55.584068 2558.0 92.457649 3311.0 98.353828 3082.0 99.187988 2716.0 104.428909 2985.0 132.845627 2644.0 171.027527 19064.0 210.344574 4720.0 230.038712 6348.0 235.058167 3875.0 265.015167 58539.0 266.022614 14529.0 279.030792 12112.0 280.038879 15183.0 307.025543 13641.0 371.420197 3389.0 381.716919 2913.0 449.031128 4762.0 463.547302 33912.0 464.054718 2649406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124260 PEPMASS=263.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Brefeldin A, natural CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1 INCHI=InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12?,13-,14+,15+/m0/s1 INCHIAUX=KQNZDYYTLMIZCT-KFKPYADVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124260 SCANS=21824 53.002529 15255.0 53.039028 24891.0 55.01828 28785.0 55.054661 56753.0 55.78661 2578.0 56.96526 5460.0 57.033791 4446.0 57.070221 12973.0 65.038963 21589.0 67.054604 278325.0 67.696114 2431.0 69.03363 4513.0 69.070213 35938.0 71.013077 6682.0 71.049332 13269.0 73.028847 20772.0 74.30928 2829.0 79.054482 170594.0 81.033684 34563.0 81.070084 231004.0 82.379951 3267.0 83.049301 28106.0 83.085739 116874.0 84.959953 5821.0 85.064911 6235.0 91.054337 255935.0 92.3592 2971.0 93.033333 12324.0 93.069923 173993.0 95.042892 3371.0 95.049232 55210.0 95.085579 180677.0 97.028107 4764.0 97.064827 6204.0 97.101067 10488.0 99.007843 37147.0 99.080162 6003.0 101.023041 11628.0 103.054047 29375.0 105.069832 331825.0 105.688469 3082.0 107.049133 48732.0 107.085442 99186.0 109.028267 10638.0 109.064827 20148.0 109.101128 135678.0 111.043701 11873.0 111.079979 11710.0 115.054207 29663.0 116.06189 4265.0 117.069817 180568.0 118.077759 5809.0 119.049507 23702.0 119.08548 148533.0 121.064667 34683.0 121.101173 45398.0 123.04409 4189.0 123.079979 11775.0 123.107651 2641.0 123.116508 22421.0 125.059242 2598.0 127.038849 6282.0 128.06189 31521.0 129.069885 133745.0 130.077225 4723.0 131.048996 9183.0 131.085526 184621.0 132.092331 3216.0 133.053711 4109.0 133.06485 101217.0 133.101074 163580.0 134.108749 22229.0 135.043839 10787.0 135.080383 26810.0 135.116531 18374.0 137.059692 13608.0 137.096054 13257.0 139.038589 5617.0 141.069641 13248.0 142.077271 19245.0 143.085464 130396.0 144.093323 3099.0 145.064651 21842.0 145.100937 86020.0 147.080429 34701.0 147.116516 40861.0 149.059738 32100.0 149.095856 14483.0 149.131912 17256.0 151.075195 23090.0 151.111572 48486.0 152.09967 2744.0 153.053833 3548.0 155.085724 12216.0 156.09343 4028.0 157.064423 12580.0 157.101135 139054.0 158.108215 3352.0 159.079727 11895.0 159.116852 77069.0 160.124649 20070.0 161.059311 12780.0 161.096329 23331.0 161.132172 24538.0 163.075485 36651.0 163.111298 5740.0 163.14769 19802.0 165.090744 13805.0 167.069946 10888.0 167.084839 6045.0 169.100845 6669.0 170.108765 6060.0 171.079819 20041.0 171.11673 43794.0 173.095474 4411.0 173.132736 40973.0 175.075165 22519.0 175.111786 11107.0 175.147842 16881.0 177.091049 6844.0 177.127563 6821.0 179.069672 5217.0 179.107086 3111.0 181.101074 6106.0 183.117004 21748.0 185.096954 20471.0 185.132401 111049.0 189.0914 25091.0 189.127319 4015.0 189.162613 22482.0 199.112213 11617.0 199.14798 269787.0 201.127945 4775.0 201.162674 6010.0 203.106277 15508.0 203.142303 15626.0 209.132431 22557.0 217.122055 6704.0 217.158508 106200.0 219.138016 11040.0 227.14296 84302.0 235.168869 5514.0 245.123581 5320.0 245.153275 316451.0 263.126984 18894.0 263.163483 347114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124261 PEPMASS=281.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Brefeldin A, natural CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1 INCHI=InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12?,13-,14+,15+/m0/s1 INCHIAUX=KQNZDYYTLMIZCT-KFKPYADVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124261 SCANS=21825 53.002701 66600.0 53.03912 23647.0 55.018299 32014.0 55.054661 60728.0 56.96537 5517.0 57.03397 15359.0 57.070381 18488.0 60.312099 3374.0 65.038986 26732.0 67.054604 243885.0 69.033867 5080.0 69.070312 65471.0 71.013077 25321.0 71.049469 11609.0 71.085953 3499.0 73.028687 73084.0 79.054443 115696.0 81.033768 70316.0 81.070091 284278.0 83.012932 10728.0 83.049362 34965.0 83.085693 41239.0 85.028511 12069.0 85.101334 12677.0 91.054283 126786.0 93.03373 25138.0 93.069893 138141.0 95.04921 52797.0 95.085609 156442.0 97.02845 6568.0 97.064774 6293.0 97.101288 12393.0 99.007652 186260.0 99.080383 93874.0 101.023247 75708.0 103.054237 16928.0 104.25901 3062.0 105.069817 155454.0 107.049149 25011.0 107.085472 54473.0 109.028389 23396.0 109.064758 14526.0 109.100929 23927.0 111.043854 28098.0 111.080521 11206.0 113.059517 18731.0 113.096046 32935.0 115.05423 13882.0 117.069656 70518.0 119.049423 16975.0 119.085388 75345.0 121.02832 15826.0 121.064812 35127.0 121.101097 35429.0 123.043663 4726.0 123.080719 5342.0 123.116524 17059.0 127.038803 21837.0 128.06189 14891.0 129.069672 61735.0 130.077271 3604.0 131.04895 6066.0 131.085358 71457.0 133.064728 67190.0 133.100922 34911.0 135.0802 28893.0 135.116684 17001.0 137.059326 12134.0 137.133179 6352.0 139.039017 69180.0 139.075531 15727.0 141.05481 12743.0 141.069138 3446.0 142.077454 11996.0 143.085388 55360.0 145.064453 12648.0 145.100815 33935.0 147.044052 6622.0 147.080246 31316.0 147.116608 24265.0 149.059555 38583.0 149.096268 6443.0 149.132355 16582.0 151.038986 5655.0 151.075165 27438.0 155.085068 5102.0 157.050018 5802.0 157.064606 13424.0 157.101227 50375.0 159.079803 5208.0 159.117004 19679.0 161.059418 16819.0 161.095612 10565.0 161.132584 17717.0 163.075027 15274.0 163.148056 43580.0 165.054276 12578.0 165.090393 17344.0 165.163666 9708.0 167.070175 23626.0 167.084061 6813.0 170.109161 3309.0 171.080643 4682.0 171.116486 16882.0 173.096664 3458.0 173.132217 16710.0 175.074982 15112.0 175.112213 4916.0 175.147003 8809.0 177.090546 11806.0 179.070007 11592.0 179.106033 4057.0 181.101395 2990.0 183.117355 6016.0 185.079147 4097.0 185.095947 5022.0 185.132446 68110.0 189.090958 11688.0 189.163986 23281.0 193.08606 3798.0 195.100952 3989.0 199.147766 77160.0 201.161331 3240.0 203.106323 5733.0 203.142975 6147.0 204.613449 3177.0 209.132111 11452.0 216.369568 2932.0 217.15834 62645.0 219.13858 4293.0 227.142914 49619.0 234.951202 73327.0 235.168701 15101.0 245.153229 160639.0 252.962051 3656.0 257.967072 42429.0 263.163971 120035.0 281.138794 8178.0 281.174194 117565.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124262 PEPMASS=226.182 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=VITAMIN K1 CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ INCHIAUX=MBWXNTAXLNYFJB-LKUDQCMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124262 SCANS=21826 50.992611 37207.0 53.039188 38050.0 55.01852 78836.0 55.05497 651317.0 56.050209 44762.0 57.03429 77808.0 57.07058 224785.0 67.054901 1676756.0 69.070534 749122.0 69.995949 37458.0 71.049522 134414.0 71.086212 38964.0 72.081337 43518.0 72.599007 34909.0 73.955299 44511.0 79.054817 1330569.0 79.198593 44603.0 81.070473 2880384.0 83.049744 245864.0 83.086067 620875.0 84.081131 44137.0 85.065331 85928.0 91.054863 397888.0 93.070328 1237896.0 95.049187 56957.0 95.085983 2105220.0 97.065163 380010.0 97.101753 201982.0 99.080399 46874.0 100.07608 63087.0 105.070007 307321.0 107.085861 1319343.0 109.06546 118969.0 109.101357 338175.0 111.08062 211089.0 114.091553 56773.0 117.070099 211412.0 119.085777 163711.0 121.10125 465540.0 123.080528 49699.0 123.1175 43188.0 124.111687 42731.0 125.09639 61854.0 131.085632 980433.0 133.101486 54281.0 135.08075 66801.0 135.116852 54565.0 145.101212 206540.0 147.116974 274650.0 149.096054 39822.0 149.132721 408395.0 163.147827 652203.0 173.132446 1545358.0 180.174423 205824.0 181.159134 56541.0 191.142471 530590.0 200.388702 35897.0 208.168991 143387.0 209.153793 815235.0 226.179993 1320403.0 227.164169 51335.0 231.046112 33853.0 234.375244 41732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124263 PEPMASS=473.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=VITAMIN K1 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C INCHI=InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+ INCHIAUX=MBWXNTAXLNYFJB-LKUDQCMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124263 SCANS=21827 60.77309 2418.0 64.977699 13731.0 65.408524 2844.0 82.396187 2622.0 110.22702 2391.0 115.270477 3052.0 136.20726 3516.0 200.951355 5874.0 425.266083 3461.0 473.344696 1424126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124264 PEPMASS=404.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquino lyl]acetamide CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-2-9-24-23(29)17-13-22(28)26(18-6-4-3-5-16(17)18)14-21(27)25-15-7-8-19-20(12-15)31-11-10-30-19/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FYBFAXXUDIPASL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124264 SCANS=21828 53.54491 2207.0 55.153561 2595.0 60.530449 2492.0 73.943199 2127.0 73.947472 2452.0 92.368294 2400.0 104.274788 2776.0 118.64045 3271.0 136.192596 2886.0 404.157593 276933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124265 PEPMASS=466.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquino lyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-2-9-24-23(29)17-13-22(28)26(18-6-4-3-5-16(17)18)14-21(27)25-15-7-8-19-20(12-15)31-11-10-30-19/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FYBFAXXUDIPASL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124265 SCANS=21829 73.955002 2881.0 82.395576 2590.0 82.401016 3050.0 92.374817 3238.0 92.381248 2821.0 100.077026 3394.0 111.861343 2578.0 116.050079 21022.0 121.02948 2809.0 122.024429 14263.0 123.032639 3321.0 124.04055 14075.0 124.071289 2875.0 128.050293 119787.0 130.06575 107347.0 136.207718 3194.0 142.065582 5105.0 144.045029 155899.0 144.081192 3574.0 146.024796 10114.0 147.032593 16709.0 149.011093 4468.0 150.05574 50398.0 156.045502 3409.0 156.068954 5545.0 157.077072 11083.0 157.968216 2906.0 158.048096 57726.0 158.061279 71243.0 160.040512 15594.0 172.040527 18496.0 174.055573 5616.0 176.070999 24638.0 176.49411 3268.0 182.049896 3245.0 184.040619 11013.0 197.108734 17070.0 199.123718 62043.0 201.103729 17584.0 202.0513 16737.0 208.606781 11019.0 208.627014 3736.0 213.103195 65166.0 215.119858 5953.0 229.097961 59268.0 243.114182 6019.0 245.092834 20832.0 266.974091 2861.0 269.09375 29382.0 275.102997 20788.0 308.72583 2771.0 309.0867 10189.0 335.103455 85715.0 371.568695 2574.0 420.156555 633160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124266 PEPMASS=420.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquino lyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-2-9-24-23(29)17-13-22(28)26(18-6-4-3-5-16(17)18)14-21(27)25-15-7-8-19-20(12-15)31-11-10-30-19/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FYBFAXXUDIPASL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124266 SCANS=21830 59.013432 7713.0 60.738998 3096.0 73.950287 3478.0 80.049911 4442.0 82.39711 3209.0 86.060562 4430.0 92.050247 17898.0 94.029518 13786.0 100.076569 10833.0 103.920479 2873.0 104.280952 3724.0 107.037086 2976.0 115.055344 20017.0 116.050468 124110.0 118.029984 6070.0 121.016747 14806.0 121.029167 17235.0 122.024529 72596.0 123.032417 20394.0 124.040283 78004.0 128.050461 562570.0 130.066101 506878.0 131.037109 3969.0 132.045349 11433.0 134.024124 5016.0 142.065964 27296.0 143.0616 5484.0 144.045334 764929.0 144.080505 22623.0 146.024536 38383.0 146.061005 15633.0 147.032379 65887.0 149.011795 45311.0 149.047943 3730.0 150.019394 23313.0 150.055847 156336.0 155.059738 3301.0 156.045364 48926.0 156.068695 36042.0 157.05307 7024.0 157.077026 49647.0 158.048126 187505.0 158.061142 339972.0 160.040207 147988.0 160.076645 4651.0 164.035278 15487.0 167.060852 11896.0 169.07756 5559.0 172.040329 116251.0 174.055847 44177.0 176.034927 16521.0 176.071533 103876.0 182.048401 20205.0 182.345337 3218.0 183.092926 14718.0 184.040024 40381.0 186.057785 4112.0 190.050842 33335.0 195.092209 16719.0 197.108383 62354.0 199.12381 252424.0 201.103195 170511.0 201.124481 7021.0 202.050659 69487.0 213.103088 192386.0 215.118027 27093.0 216.418839 2976.0 225.103027 13420.0 229.097824 318033.0 231.113449 12426.0 243.11351 148587.0 245.092957 175188.0 269.092712 143774.0 275.103516 193820.0 287.103699 12746.0 309.087921 18001.0 335.103638 911064.0 356.523224 2981.0 420.156433 770767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124267 PEPMASS=444.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquino lyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-2-9-24-23(29)17-13-22(28)26(18-6-4-3-5-16(17)18)14-21(27)25-15-7-8-19-20(12-15)31-11-10-30-19/h3-8,12-13H,2,9-11,14H2,1H3,(H,24,29)(H,25,27) INCHIAUX=FYBFAXXUDIPASL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124267 SCANS=21831 62.659729 2882.0 92.364342 3012.0 104.269386 3282.0 120.996689 2407.0 130.06572 2904.0 158.385056 2692.0 204.186935 2585.0 226.695175 2721.0 231.112915 3793.0 234.892929 2728.0 243.110825 3555.0 426.140564 19938.0 434.149384 2767.0 444.152496 1687960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124268 PEPMASS=579.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Prunin 3""-p-coumarate, 5,7,4'-Trihydroxyflavanone 7-O-glucoside-3""-p-coumarate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)OC1C(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)OC(CO)C(O)C1O INCHI=InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)10-3-15-1-6-17(32)7-2-15)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/b10-3+/t22-,24?,27?,28?,29?,30?/m0/s1 INCHIAUX=GWQICLAGXZQERP-RXFOXACESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124268 SCANS=21832 57.034019 19591.0 63.02364 127118.0 65.002907 583194.0 68.997719 9027.0 71.013519 21689.0 77.724579 5616.0 79.018806 4955.0 81.034599 8803.0 83.013702 374001.0 85.029419 5508.0 85.325287 4583.0 89.039619 7569.0 91.0186 7789.0 92.380676 5473.0 93.034569 343163.0 95.013924 16511.0 97.029358 29410.0 99.009064 5323.0 101.024452 15148.0 103.019333 7394.0 104.284981 5227.0 105.034843 6029.0 107.013947 1084438.0 108.021553 21286.0 108.99337 8451.0 109.029556 21124.0 113.024353 5488.0 117.034737 1211240.0 118.655746 5459.0 119.050346 3072367.0 121.029503 59058.0 123.008789 6743.0 123.045319 10651.0 125.02449 200135.0 131.014114 73343.0 131.050278 8016.0 133.029694 36556.0 133.066483 5673.0 135.009201 16585.0 136.016876 7069.0 137.024109 34874.0 143.050201 56316.0 145.029739 3264093.0 149.024994 35504.0 151.003922 2989380.0 152.008163 4841.0 157.066116 16600.0 159.044983 30550.0 161.024765 9368.0 161.061111 86993.0 163.004761 21178.0 163.040375 545345.0 164.011978 21601.0 165.019623 168904.0 169.014847 64195.0 169.065933 5604.0 173.023804 6372.0 173.06131 7004.0 175.00386 166096.0 177.019577 241332.0 179.03511 17596.0 183.081757 9328.0 184.053741 6125.0 185.042603 4684.0 185.061218 159517.0 187.040298 341833.0 189.019623 33773.0 189.056961 16314.0 193.014389 32169.0 196.002045 9617.0 199.076721 25398.0 201.056213 5280.0 203.071823 22983.0 205.014511 17902.0 211.035858 5298.0 212.047592 5158.0 215.070358 5447.0 217.014786 26191.0 227.071716 182492.0 229.051239 56867.0 247.061203 5358.0 253.05127 6099.0 265.071869 21504.0 271.061707 4740640.0 272.065155 5305.0 289.072815 9119.0 295.062347 167485.0 307.082642 1794676.0 313.072571 82383.0 325.070312 6471.0 337.072937 34650.0 355.08374 17036.0 397.09375 26676.0 415.103668 272880.0 417.096008 39642.0 433.11438 111321.0 459.091614 49398.0 485.104156 5929.0 561.136414 4728.0 579.151611 827258.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124269 PEPMASS=603.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Prunin 3""-p-coumarate, 5,7,4'-Trihydroxyflavanone 7-O-glucoside-3""-p-coumarate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)OC1C(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)OC(CO)C(O)C1O INCHI=InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)10-3-15-1-6-17(32)7-2-15)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/b10-3+/t22-,24?,27?,28?,29?,30?/m0/s1 INCHIAUX=GWQICLAGXZQERP-RXFOXACESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124269 SCANS=21833 52.35215 2367.0 52.662361 2613.0 60.810501 2776.0 69.347473 2917.0 82.395042 2576.0 99.236671 2748.0 105.465332 2797.0 110.513924 2676.0 185.392975 3845.0 261.929321 2955.0 287.043762 3388.0 295.056641 29901.0 331.078827 17197.0 483.090302 11523.0 603.146362 751994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124270 PEPMASS=581.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Prunin 3""-p-coumarate, 5,7,4'-Trihydroxyflavanone 7-O-glucoside-3""-p-coumarate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)cc1)OC1C(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)OC(CO)C(O)C1O INCHI=InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)10-3-15-1-6-17(32)7-2-15)30(41-24)39-19-11-20(34)26-21(35)13-22(40-23(26)12-19)16-4-8-18(33)9-5-16/h1-12,22,24,27-34,37-38H,13-14H2/b10-3+/t22-,24?,27?,28?,29?,30?/m0/s1 INCHIAUX=GWQICLAGXZQERP-RXFOXACESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124270 SCANS=21834 50.8097 2922.0 53.039261 3536.0 57.03389 3976.0 65.038841 5635.0 67.018143 16168.0 69.03405 5281.0 77.751228 2896.0 81.033607 21378.0 82.386429 3925.0 83.549751 3109.0 85.028481 10643.0 91.054314 82102.0 92.364563 2794.0 109.028397 6824.0 119.049088 217174.0 147.043961 728374.0 153.018173 100197.0 164.629379 2726.0 165.054413 18391.0 171.028671 48080.0 179.032852 2627.0 195.028427 39419.0 219.028397 3591.0 231.028351 2957.0 241.265274 3626.0 261.039368 4189.0 273.075317 65330.0 279.609192 2722.0 291.083496 21866.0 309.096649 14934.0 315.084045 20483.0 330.484589 2909.0 339.08194 3214.0 363.087646 4468.0 381.097565 4897.0 413.260925 3172.0 607.390564 3336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124271 PEPMASS=425.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0< 8,13>]tetracosan-10-ol CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC54C)C2C1OC3 INCHI=InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3 INCHIAUX=BZNIIOGSANMIET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124271 SCANS=21835 53.03915 5047.0 55.05468 34124.0 57.034081 3882.0 57.070332 37336.0 64.543411 2592.0 65.038887 4672.0 66.743591 3071.0 67.054619 128016.0 69.070267 115655.0 71.08567 5442.0 79.054497 55847.0 79.353111 2696.0 81.070137 387091.0 83.085854 49066.0 91.05439 61058.0 93.070007 170787.0 93.07663 6192.0 95.085632 564731.0 97.101303 29807.0 104.286522 3008.0 105.06987 128030.0 107.085503 244696.0 109.101143 281794.0 111.080544 5025.0 111.116859 12227.0 117.069656 5827.0 119.085487 156073.0 119.095192 5436.0 121.091026 6026.0 121.101143 184822.0 123.116692 130508.0 125.096336 12251.0 131.085541 26070.0 133.101135 102284.0 133.111923 5258.0 135.116867 123255.0 137.095734 4566.0 137.132462 148936.0 143.085434 5091.0 145.101379 39702.0 147.11673 100576.0 149.132278 110276.0 151.148041 14753.0 157.10141 7428.0 159.116852 49174.0 161.132217 84751.0 163.148132 70750.0 165.163391 3238.0 171.116882 5864.0 173.132263 33887.0 175.148117 53942.0 177.163483 76163.0 179.142303 4636.0 179.179291 28815.0 185.132812 4413.0 187.147614 26661.0 189.163925 46166.0 191.179199 191906.0 193.195038 5810.0 199.148315 4485.0 201.163651 20090.0 203.179352 76659.0 205.19519 40201.0 215.179504 31871.0 217.194809 158416.0 219.210663 3453.0 221.19017 16122.0 227.179214 16394.0 229.194839 55967.0 231.211121 12435.0 233.189621 19786.0 235.205414 43440.0 243.211838 4066.0 245.188568 29703.0 245.227249 13457.0 247.205231 67956.0 255.212265 4341.0 257.226501 15821.0 269.226715 5634.0 271.24115 3290.0 273.22171 4145.0 275.236908 11755.0 283.240265 4556.0 287.236511 5983.0 301.253632 10935.0 302.226318 3214.0 329.281647 3097.0 377.25296 3469.0 395.367676 12425.0 397.383301 13379.0 407.366364 74179.0 425.377258 316808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124272 PEPMASS=443.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0< 8,13>]tetracosan-10-ol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC54C)C2C1OC3 INCHI=InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3 INCHIAUX=BZNIIOGSANMIET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124272 SCANS=21836 53.002708 3986.0 53.039108 7167.0 55.054771 50053.0 57.03397 7926.0 57.070412 30728.0 65.039017 4409.0 67.054649 192366.0 69.070297 206915.0 71.049309 4110.0 71.085892 6851.0 79.054527 99236.0 81.070198 392897.0 83.085739 67090.0 85.064987 13844.0 90.976791 5463.0 91.054352 100956.0 92.38768 3813.0 93.070007 295067.0 95.049438 3591.0 95.085648 684714.0 97.064987 13943.0 97.101288 57023.0 99.079933 3052.0 100.496773 3248.0 105.061783 4935.0 105.069923 225760.0 107.085533 500973.0 107.967003 3367.0 109.064957 3674.0 109.101196 435804.0 111.080391 21449.0 111.117043 15755.0 115.561653 3183.0 117.070168 6189.0 119.085541 277785.0 121.101196 384926.0 123.080727 14771.0 123.11676 159334.0 125.095886 32052.0 131.085831 22267.0 133.101196 185766.0 135.116745 214444.0 137.09639 4500.0 137.132599 45456.0 145.101257 59641.0 147.116699 184725.0 149.132492 147144.0 151.111771 5324.0 151.14827 16254.0 153.126877 5095.0 155.498642 3299.0 159.116959 57986.0 161.132324 156145.0 163.147995 205608.0 165.127899 13845.0 165.164108 5226.0 171.116669 4200.0 173.132492 31098.0 175.148041 97143.0 177.163742 144185.0 179.142792 29938.0 179.179626 4343.0 185.132706 4399.0 187.148132 53659.0 189.163467 96547.0 191.179276 351727.0 193.158661 12411.0 197.193481 3426.0 201.163712 38484.0 203.179367 191058.0 205.194885 75853.0 207.174332 33469.0 209.189743 3964.0 215.179214 37097.0 217.194946 252835.0 219.17308 5109.0 219.211853 14099.0 221.189911 82312.0 229.195541 19901.0 231.210159 36020.0 233.19046 21216.0 233.226898 5467.0 235.205078 133697.0 243.210236 4406.0 245.225006 24681.0 247.204895 7110.0 259.243347 7483.0 261.221771 6287.0 263.237457 13372.0 277.252655 5255.0 289.259094 3536.0 297.258209 5077.0 395.36676 84163.0 397.384705 12865.0 407.366089 54624.0 413.377472 133107.0 413.440369 4553.0 425.377258 284960.0 443.2052 16881.0 443.325531 3894.0 443.388336 100129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124273 PEPMASS=440.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21ClFN3O3/c24-18-12-15(8-9-19(18)25)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=SHJQWXKEJJJSGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124273 SCANS=21837 65.175072 2795.0 88.945107 2910.0 116.050377 5452.0 128.050674 891286.0 130.066391 7864.0 131.037582 15803.0 136.262772 3086.0 142.066544 31290.0 144.002243 189813.0 144.045517 134939.0 146.061356 82996.0 156.045654 145521.0 157.05336 298028.0 158.02533 12599.0 158.061813 6890.0 160.210388 2918.0 167.062241 4548.0 169.981613 5682.0 172.040527 222378.0 174.055862 49504.0 176.035797 15121.0 183.032639 7126.0 184.04039 733292.0 185.047867 37773.0 200.032028 3024.0 202.05072 14512.0 209.108749 5014.0 212.035599 5304.0 225.14032 19608.0 226.124115 20123.0 227.118866 96412.0 235.926224 4416.0 237.103546 57270.0 239.119247 6672.0 240.105118 4238.0 241.134567 101833.0 243.111221 3931.0 255.113983 865175.0 269.129303 171582.0 271.108704 78192.0 295.108673 252954.0 295.147003 6502.0 320.668365 3404.0 412.125336 3218.0 440.118286 2183038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124274 PEPMASS=442.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21ClFN3O3/c24-18-12-15(8-9-19(18)25)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=SHJQWXKEJJJSGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124274 SCANS=21838 53.002499 3200.0 55.054722 3041.0 57.58284 3357.0 69.070267 228511.0 70.065483 14536.0 82.065224 4242.0 84.081017 76237.0 84.860008 2888.0 96.080963 3807.0 98.096474 367307.0 99.741524 2963.0 104.280144 4213.0 106.065262 6466.0 112.075668 653631.0 128.049286 50242.0 130.065079 98834.0 133.052231 20990.0 136.076324 2757.0 137.011734 2898.0 142.065201 3378.0 143.072784 5469.0 144.044876 3262.0 144.080612 3595.0 146.060196 16671.0 155.059402 3387.0 156.044449 37116.0 156.080917 4401.0 157.052475 4865.0 158.059998 191949.0 161.047531 3949.0 167.072937 4287.0 169.075836 94695.0 180.081131 4409.0 182.097672 5186.0 183.090576 5113.0 185.07164 21598.0 186.054871 218994.0 197.106232 4590.0 208.111679 15980.0 210.114075 4901.0 213.065536 34480.0 213.138168 6775.0 225.13855 122448.0 226.110001 5422.0 239.117249 5606.0 241.13327 67755.0 257.128052 665448.0 269.128052 748629.0 297.122925 1930939.0 310.155945 32979.0 313.738617 3064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124275 PEPMASS=464.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21ClFN3O3/c24-18-12-15(8-9-19(18)25)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=SHJQWXKEJJJSGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124275 SCANS=21839 53.70351 3064.0 53.82859 2480.0 55.5583 2489.0 64.059502 2545.0 69.033752 6607.0 71.156212 2507.0 73.952667 3157.0 92.377533 3046.0 97.14328 2733.0 111.22448 2884.0 138.010468 67184.0 206.036804 89097.0 257.128387 3917.0 259.144684 10654.0 277.263092 3002.0 300.165039 3368.0 334.389343 2735.0 381.043091 11959.0 464.11438 1922287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124276 PEPMASS=486.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21ClFN3O3/c24-18-12-15(8-9-19(18)25)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=SHJQWXKEJJJSGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124276 SCANS=21840 50.312248 2316.0 52.700821 2234.0 63.54071 2222.0 70.264839 2241.0 118.67588 3793.0 128.050797 12783.0 130.112839 3001.0 135.761215 2672.0 144.045593 3403.0 184.041382 5153.0 208.270599 13429.0 255.114258 12046.0 440.117981 37228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124277 PEPMASS=246.936 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 5-bromo-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1nc(O)nc(O)c1Br INCHI=InChI=1S/C6H5BrN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12) INCHIAUX=UJCPEPQYSPRWGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124277 SCANS=21841 65.998123 3817.0 70.310753 2295.0 77.773064 2240.0 78.913437 3901.0 78.918602 90662.0 92.937157 2662.0 93.022888 2379.0 99.925468 2061.0 116.928528 49928.0 118.687958 2479.0 118.913811 92567.0 136.235931 2792.0 154.021149 2224.0 172.886002 14477.0 189.914566 9067.0 200.880844 15995.0 202.946228 11091.0 246.936035 802200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124278 PEPMASS=248.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 5-bromo-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1nc(O)nc(O)c1Br INCHI=InChI=1S/C6H5BrN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12) INCHIAUX=UJCPEPQYSPRWGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124278 SCANS=21842 51.516319 2447.0 52.64016 2054.0 55.345112 1943.0 55.93478 3734.0 60.537689 2257.0 65.239403 2653.0 69.008682 5505.0 69.99276 13152.0 117.92868 42512.0 120.928558 2719.0 132.939651 21564.0 133.924591 2876.0 142.924408 3819.0 145.92363 327518.0 163.934128 24391.0 169.578888 2345.0 177.949875 2289.0 188.929367 253795.0 234.934723 257729.0 248.95047 234020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124279 PEPMASS=280.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1 INCHIAUX=CNBUSIJNWNXLQQ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124279 SCANS=21843 58.92231 2314.0 73.96228 3576.0 82.407066 2750.0 89.075363 2458.0 97.710167 2436.0 104.298241 3554.0 107.050133 110177.0 119.050034 482971.0 125.026779 2439.0 163.039703 166948.0 206.045471 596134.0 215.665131 2257.0 237.075836 2340.0 251.857315 2020.0 279.855255 4399.0 296.213287 2517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124280 PEPMASS=561.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1 INCHIAUX=CNBUSIJNWNXLQQ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124280 SCANS=21844 55.59272 2603.0 69.475121 2885.0 104.308746 3432.0 107.050262 59012.0 117.395569 2879.0 119.050087 319192.0 126.158707 2787.0 146.989441 3156.0 163.03981 99044.0 185.426041 3255.0 206.045761 523657.0 207.834808 16412.0 280.118073 23151.0 296.523773 3079.0 303.221832 3973.0 328.741241 2778.0 328.907715 2888.0 376.258575 2779.0 529.068176 3040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124281 PEPMASS=304.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-2-[(tert-butoxy)carbonylamino]-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(O)=NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m0/s1 INCHIAUX=CNBUSIJNWNXLQQ-NSHDSACASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124281 SCANS=21845 51.148129 2451.0 60.403091 2084.0 66.748383 2546.0 72.937332 3080.0 87.618187 2138.0 89.217323 2465.0 90.689034 2057.0 92.385117 4222.0 92.395882 2432.0 95.526123 2100.0 104.296539 2814.0 197.890961 3834.0 204.063034 313059.0 208.883362 5271.0 221.909348 2836.0 226.893875 10081.0 248.052643 295894.0 280.866669 5493.0 290.978516 2400.0 304.116547 37601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124282 PEPMASS=481.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ZINC2566164 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25+/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-YFJHUXEUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124282 SCANS=21846 57.034039 67150.0 58.959999 2249.0 63.02356 14873.0 65.002808 30761.0 66.75621 2568.0 83.013687 35444.0 93.034401 5835.0 95.013802 21884.0 99.779572 2952.0 107.013741 30471.0 109.029182 6174.0 111.008598 13354.0 121.029388 28308.0 123.008614 12855.0 123.044647 3963.0 124.016403 48898.0 125.024353 353786.0 134.03688 11864.0 135.044266 3416.0 137.024353 12798.0 139.00386 9983.0 139.039444 3864.0 143.050262 3607.0 145.029541 9583.0 146.037476 33399.0 147.00885 3699.0 147.045151 16311.0 149.024567 23942.0 149.370148 2514.0 150.031082 3273.0 151.003677 96770.0 151.038925 3323.0 152.01149 130059.0 153.019394 15138.0 159.045288 18814.0 161.060364 11544.0 163.040024 11692.0 164.04776 13891.0 165.019211 11390.0 169.014755 5079.0 171.045929 4567.0 172.415588 2879.0 173.022247 2890.0 173.059921 4356.0 175.040344 11715.0 177.019516 5026.0 178.998856 72055.0 179.072769 3991.0 183.045319 4791.0 185.061646 3082.0 185.164978 2695.0 187.040451 23158.0 188.047867 4901.0 189.055649 4296.0 191.034882 4965.0 201.055695 10241.0 205.048264 3821.0 211.039963 5116.0 213.054733 3551.0 215.03511 15702.0 216.04306 12687.0 217.051056 5377.0 227.034897 16599.0 229.050308 12636.0 255.030319 17505.0 256.039337 3955.0 257.045654 23021.0 258.05246 4075.0 273.04007 26498.0 283.025635 20260.0 284.032532 5388.0 301.035095 141194.0 302.043701 11149.0 355.083038 5110.0 435.110413 11508.0 437.125122 6309.0 451.101013 23975.0 453.119293 80583.0 463.103027 47755.0 481.114075 342204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124283 PEPMASS=483.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ZINC2566164 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25+/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-YFJHUXEUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124283 SCANS=21847 52.006802 2407.0 55.0182 3238.0 65.038971 17515.0 66.838242 2755.0 67.01815 15835.0 68.997414 17793.0 69.033791 3532.0 79.054573 3531.0 89.038986 2815.0 91.054367 27450.0 94.041351 3777.0 95.048843 3761.0 102.046089 15768.0 103.053993 42556.0 105.033577 5052.0 105.069748 5671.0 107.049301 11668.0 111.044022 31450.0 116.135834 3150.0 117.033638 4404.0 119.04908 27034.0 121.028236 36765.0 121.064407 10925.0 122.036003 5259.0 123.044006 13244.0 124.051964 15325.0 127.038872 4810.0 130.041138 29512.0 131.048996 123846.0 133.028152 38602.0 133.065292 6650.0 135.044037 21564.0 136.209549 3704.0 137.059692 115811.0 137.071732 4373.0 139.038956 25937.0 146.03511 3905.0 147.043991 81529.0 149.023239 97560.0 149.05954 38518.0 150.06752 33336.0 151.038361 4834.0 151.075317 3191.0 153.018082 324207.0 153.070084 3584.0 154.026627 4012.0 155.04834 3864.0 157.064575 5015.0 159.043655 15461.0 161.059219 32321.0 162.067352 75512.0 163.075241 90546.0 165.054321 6505.0 165.069901 5851.0 167.033691 24208.0 171.028519 10107.0 171.043411 3697.0 173.059937 12161.0 175.038742 4592.0 177.017868 3732.0 177.054489 18164.0 179.070511 11593.0 180.07814 16030.0 181.064484 6235.0 182.072388 2682.0 183.078384 3186.0 187.03862 6084.0 195.028671 97753.0 195.079971 6478.0 197.059067 6697.0 201.054199 15143.0 203.033569 13588.0 205.065475 4099.0 213.054077 34547.0 221.058884 5205.0 222.066315 3170.0 223.075485 6364.0 227.035004 3903.0 227.070404 4034.0 229.049103 37299.0 231.065536 3088.0 235.072983 3262.0 237.054077 5634.0 239.068893 6302.0 241.048874 19386.0 242.058029 5070.0 243.062973 3442.0 251.068985 16281.0 253.085358 4279.0 255.065094 11108.0 257.044312 23410.0 269.081421 6061.0 271.097809 5815.0 283.063141 8759.0 283.096039 16983.0 285.037201 3641.0 285.073792 3139.0 295.058655 4132.0 301.10672 19805.0 311.054718 31655.0 329.065735 16072.0 331.092651 3301.0 387.088867 4057.0 407.112213 19457.0 415.081787 4401.0 417.096741 3459.0 419.112885 30550.0 433.090607 25223.0 435.106689 52250.0 437.122833 49329.0 447.109436 21274.0 465.117096 41191.0 492.444885 3035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124284 PEPMASS=963.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ZINC2566164 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25+/m1/s1 INCHIAUX=SEBFKMXJBCUCAI-YFJHUXEUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124284 SCANS=21848 68.713158 3734.0 69.918022 4311.0 73.304543 3636.0 83.013649 4806.0 87.351402 3712.0 92.398827 4700.0 95.580887 4016.0 107.013496 7877.0 121.029846 4333.0 124.016708 8101.0 125.024223 120447.0 142.811371 4489.0 146.037598 9737.0 151.003494 40221.0 152.011841 49707.0 153.019379 5406.0 158.00621 5696.0 159.04538 7012.0 165.020004 3601.0 178.998505 24514.0 187.039459 6030.0 201.05426 5867.0 215.034241 6516.0 220.672668 4555.0 273.038818 14873.0 301.035095 38673.0 358.202484 4353.0 408.81015 4439.0 453.116669 9337.0 463.098328 6721.0 481.11441 338650.0 482.041412 4065.0 652.300537 4385.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124285 PEPMASS=468.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g ]indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClNO5/c1-16-14-18(27)8-9-23(16)32-11-10-28-17(2)24(26(30)33-13-12-31-3)21-15-22(29)19-6-4-5-7-20(19)25(21)28/h4-9,14-15,29H,10-13H2,1-3H3 INCHIAUX=XPZKYCLNLCWMRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124285 SCANS=21849 67.054413 13110.0 69.069931 3598.0 70.06543 3367.0 71.085716 19679.0 79.054543 6016.0 81.069946 31878.0 83.085579 5290.0 83.260963 3223.0 84.080902 39868.0 85.064873 59044.0 85.101227 12538.0 90.637062 3448.0 92.393562 3828.0 95.08532 15207.0 102.091141 134962.0 105.069641 58265.0 123.116379 6844.0 125.014809 23493.0 133.064682 22505.0 134.072205 61230.0 141.009842 50572.0 141.046249 47259.0 167.07283 18782.0 169.041107 89777.0 180.08136 3863.0 186.934982 3282.0 194.096588 24413.0 195.067261 73397.0 195.102722 35466.0 196.075256 54059.0 206.096588 14760.0 207.066757 31379.0 208.07515 210399.0 208.401398 10211.0 208.423615 6250.0 209.082581 7904.0 210.09079 6211.0 221.083511 7998.0 222.054352 58080.0 222.090866 197717.0 223.062302 1164128.0 223.09816 191161.0 224.069962 162580.0 236.069992 379771.0 241.687668 4025.0 250.085602 2679315.0 251.09259 73100.0 254.078003 4238.0 255.083878 3748.0 261.294342 3525.0 267.086914 3609.0 303.191803 4390.0 311.293427 186544.0 347.362335 3373.0 368.350891 57320.0 392.103668 3107111.0 394.107208 11934.0 468.150269 51760.0 468.439728 494266.0 644.316101 3733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124286 PEPMASS=490.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g ]indole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClNO5/c1-16-14-18(27)8-9-23(16)32-11-10-28-17(2)24(26(30)33-13-12-31-3)21-15-22(29)19-6-4-5-7-20(19)25(21)28/h4-9,14-15,29H,10-13H2,1-3H3 INCHIAUX=XPZKYCLNLCWMRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124286 SCANS=21850 82.078117 2487.0 104.302521 3308.0 108.91832 2838.0 117.419273 3004.0 119.781151 2797.0 182.244064 2884.0 187.349487 2810.0 193.638672 2844.0 210.324936 5655.0 251.087616 2900.0 303.212585 4175.0 327.946045 2888.0 395.103973 3341.0 457.138336 2931.0 490.138062 1844055.0 492.60907 3382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124287 PEPMASS=466.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g ]indole-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClNO5/c1-16-14-18(27)8-9-23(16)32-11-10-28-17(2)24(26(30)33-13-12-31-3)21-15-22(29)19-6-4-5-7-20(19)25(21)28/h4-9,14-15,29H,10-13H2,1-3H3 INCHIAUX=XPZKYCLNLCWMRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124287 SCANS=21851 59.272911 2448.0 63.180889 2506.0 65.659378 2591.0 80.953331 3129.0 122.809113 2519.0 135.714645 2885.0 136.248489 3137.0 141.011292 111220.0 166.066467 10498.0 172.040848 19396.0 184.040894 5237.0 184.077332 3516.0 192.0457 16865.0 194.061035 258998.0 195.068924 89821.0 196.076874 9813.0 198.018631 2861.0 208.076675 3793.0 210.055832 16075.0 212.071167 24131.0 221.048813 10608.0 222.056168 39579.0 223.06366 27254.0 226.049606 4173.0 238.050919 70569.0 239.058472 29716.0 266.081543 27223.0 297.100464 459432.0 324.122162 21358.0 466.142731 191293.0 471.239929 2834.0 480.356964 2743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124288 PEPMASS=933.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-[2-(4-chloro-2-methylphenoxy)ethyl]-5-hydroxy-2-methylbenzo[g ]indole-3-carboxylate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClNO5/c1-16-14-18(27)8-9-23(16)32-11-10-28-17(2)24(26(30)33-13-12-31-3)21-15-22(29)19-6-4-5-7-20(19)25(21)28/h4-9,14-15,29H,10-13H2,1-3H3 INCHIAUX=XPZKYCLNLCWMRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124288 SCANS=21852 66.765282 3958.0 71.623138 3604.0 73.973793 5666.0 82.421356 4133.0 96.165916 4293.0 97.533997 4029.0 98.961647 3866.0 141.011246 69039.0 172.041016 5084.0 192.045944 7960.0 194.061172 153774.0 195.068985 59448.0 210.057861 7998.0 212.072571 20812.0 222.056503 25869.0 223.064285 20545.0 237.758011 4126.0 238.051071 66851.0 239.058365 29388.0 266.082184 26087.0 297.100372 269462.0 324.273987 4412.0 466.142365 364866.0 510.978485 3968.0 841.052856 4289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124289 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-8-phenyl-5,6,7,10a-tetrahydroimidazolidino[5,1-a]isoquinoline CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CC2c3ccccc3CCN2C1c1ccccc1 INCHI=InChI=1S/C19H20N2O/c1-14(22)21-13-18-17-10-6-5-7-15(17)11-12-20(18)19(21)16-8-3-2-4-9-16/h2-10,18-19H,11-13H2,1H3 INCHIAUX=CXYABMLZUZJIQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124289 SCANS=21853 60.256359 2413.0 69.857727 2650.0 73.951027 2832.0 82.392357 3806.0 84.960129 10556.0 91.054367 33846.0 92.372414 2724.0 98.844208 2952.0 100.681763 2934.0 104.280327 4240.0 105.069923 2905.0 106.064911 11142.0 115.054298 4604.0 117.069839 46680.0 120.080803 29227.0 128.062271 14459.0 129.069855 353202.0 130.064941 16437.0 131.073013 27611.0 132.080811 448457.0 139.197983 2889.0 144.08075 30316.0 146.096451 2409875.0 153.165833 2955.0 157.960342 3437.0 174.091064 26672.0 186.091843 3941.0 188.106934 1533303.0 202.07666 5239.0 217.101181 5818.0 222.128052 6397.0 234.126602 23798.0 251.154129 5272.0 271.213318 2679.0 275.15741 3398.0 275.273224 2766.0 293.164551 839309.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124290 PEPMASS=315.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-8-phenyl-5,6,7,10a-tetrahydroimidazolidino[5,1-a]isoquinoline CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CC2c3ccccc3CCN2C1c1ccccc1 INCHI=InChI=1S/C19H20N2O/c1-14(22)21-13-18-17-10-6-5-7-15(17)11-12-20(18)19(21)16-8-3-2-4-9-16/h2-10,18-19H,11-13H2,1H3 INCHIAUX=CXYABMLZUZJIQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124290 SCANS=21854 56.965328 2339.0 58.57502 2093.0 70.513733 2235.0 84.959503 3792.0 132.695679 2444.0 185.410355 2402.0 195.210602 2464.0 245.105316 2485.0 315.146332 266065.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124291 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHEMBL12549091 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CC(C(=O)O)C1c1cccnc1 INCHI=InChI=1S/C11H12N2O3/c1-13-9(14)5-8(11(15)16)10(13)7-3-2-4-12-6-7/h2-4,6,8,10H,5H2,1H3,(H,15,16)/t8-,10?/m0/s1 INCHIAUX=DEYLVDCFTICBTB-PEHGTWAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124291 SCANS=21855 56.049919 8086.0 58.029251 11316.0 66.591766 5273.0 68.049843 10373.0 70.06546 2623459.0 74.109978 5367.0 79.042007 10885.0 80.049698 11967805.0 82.395157 6453.0 91.053978 53905.0 92.049797 71465.0 92.373627 6930.0 93.057007 21181.0 94.065002 51440.0 96.044487 57468.0 98.059753 64643.0 103.054489 8165.0 104.049637 9132.0 106.028427 10786.0 106.065247 25593.0 107.060211 175894.0 108.04422 12429.0 117.057381 32851.0 118.064972 741678.0 119.072777 47231.0 120.044357 26114.0 120.08065 606848.0 121.075974 160218.0 122.083748 363517.0 124.038849 22326.0 130.065033 10337.0 132.080856 25915.0 133.077438 5541.0 134.049103 8603.0 134.059662 49103.0 136.075882 21525.0 142.049774 449306.0 144.04425 30357.0 144.068268 12000.0 146.059845 789860.0 147.067764 12726.0 148.075562 11149.0 149.070786 448128.0 149.106964 7509.0 150.054535 67152.0 157.075745 9627.0 159.090912 76864.0 161.072891 7087.0 162.054565 47155.0 164.070343 642114.0 172.039368 24313.0 175.085815 58540.0 176.093491 8087.0 177.101715 100599.0 190.050018 86641.0 192.064987 118421.0 203.080826 84125.0 207.756897 6343.0 220.244354 7533.0 221.09169 17615910.0 221.94313 8519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124292 PEPMASS=219.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SCHEMBL12549091 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)CC(C(=O)O)C1c1cccnc1 INCHI=InChI=1S/C11H12N2O3/c1-13-9(14)5-8(11(15)16)10(13)7-3-2-4-12-6-7/h2-4,6,8,10H,5H2,1H3,(H,15,16)/t8-,10?/m0/s1 INCHIAUX=DEYLVDCFTICBTB-PEHGTWAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124292 SCANS=21856 51.333481 2323.0 66.750069 3195.0 91.054947 5376.0 92.387268 4887.0 96.045143 5706.0 112.04026 5924.0 116.050423 632439.0 117.974129 3208.0 118.066093 4247337.0 120.045609 3219.0 132.032791 10433.0 147.055786 33971.0 158.048157 5778.0 172.941299 3163.0 172.957199 4052.0 173.071671 15065.0 175.087402 53276.0 219.077194 1235899.0 219.422852 2620.0 223.17952 2897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124293 PEPMASS=1003.51 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiaticoside CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 INCHIAUX=WYQVAPGDARQUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124293 SCANS=21857 70.921753 6647.0 71.013496 2133833.0 71.04969 7221.0 72.15023 6383.0 72.99276 180087.0 73.029167 656122.0 75.008331 38319.0 79.311783 6864.0 81.034363 85846.0 81.73597 6730.0 82.388458 8003.0 83.013634 638507.0 85.029297 733479.0 86.000793 68700.0 87.008591 527924.0 87.044746 82442.0 89.024246 278889.0 92.621941 6792.0 94.247261 6877.0 95.013748 146202.0 97.029427 620918.0 99.00869 152666.0 99.045143 42085.0 101.024384 3189080.0 103.040092 98701.0 109.029549 16600.0 111.008438 53614.0 111.04528 11292.0 112.955742 6889.0 113.024384 531255.0 115.03994 134100.0 119.034813 97477.0 119.532631 8668.0 121.0504 8096.0 123.008339 17704.0 124.347816 6839.0 125.024361 1010538.0 127.040047 41762.0 131.023544 10906.0 131.034897 310148.0 133.050827 7707.0 136.195755 7725.0 137.02417 9731.0 139.03981 26009.0 140.011444 8623.0 141.019211 15661.0 143.034897 553602.0 145.050583 129197.0 159.029388 17287.0 161.045563 1607544.0 163.061142 778641.0 167.035095 43894.0 173.046188 9316.0 177.565308 7202.0 179.055893 40269.0 182.958313 7711.0 185.046432 12073.0 203.056595 30911.0 205.071777 228555.0 221.066696 97963.0 245.066483 6471.0 247.08226 1169811.0 263.076691 8021.0 265.092651 151322.0 289.093811 11852.0 305.08786 12797.0 307.102539 13438.0 323.098297 788404.0 325.113983 148211.0 349.113831 30561.0 367.124573 896317.0 377.282532 17223.0 379.302155 38885.0 381.321259 8032.0 391.126007 16938.0 391.302734 37101.0 407.302704 9376.0 409.135101 442711.0 409.310242 166459.0 421.310211 35614.0 451.144501 98079.0 469.156494 11418181.0 470.160889 12976.0 471.820251 12497.0 484.540405 15589.0 487.34317 14193298.0 488.347107 16873.0 490.17041 9799.0 584.618225 9267.0 837.458984 9701.0 855.484802 16059.0 885.477905 8264.0 957.507263 3359093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124294 PEPMASS=981.503 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiaticoside CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 INCHIAUX=WYQVAPGDARQUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124294 SCANS=21858 71.049507 59032.0 73.937927 6239.0 79.054619 8402.0 81.070084 7282.0 85.02861 78629.0 92.358978 7438.0 93.069946 7552.0 94.457352 6625.0 95.085274 20096.0 105.069633 21960.0 107.085503 13240.0 111.042297 6318.0 113.021004 8710.0 114.990646 5093.0 119.085564 12675.0 121.101486 12065.0 129.054611 8022.0 131.085205 7370.0 133.100723 11729.0 141.052078 11146.0 147.116531 7018.0 157.928009 5872.0 161.132309 8886.0 167.032272 5612.0 169.047043 31798.0 170.885162 5208.0 175.147324 6323.0 185.04245 84275.0 187.057892 12398.0 203.052505 82013.0 230.89827 6365.0 243.083344 11635.0 259.078003 38763.0 271.078125 8461.0 289.088959 90701.0 301.089935 6401.0 315.101746 6751.0 329.083069 24852.0 331.098785 86382.0 347.094421 466724.0 349.109955 295626.0 352.506439 6210.0 391.118591 10026.0 405.136108 172004.0 429.137329 11167.0 447.147217 27362.0 475.140961 45795.0 493.1521 1012312.0 736.809204 7104.0 743.299622 5597.0 956.869995 6107.0 966.467468 8511.0 973.579041 12707.0 981.502075 13365837.0 989.501526 24125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124295 PEPMASS=959.521 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiaticoside CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 INCHIAUX=WYQVAPGDARQUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124295 SCANS=21859 67.054619 53783.0 69.033897 61628.0 69.070061 38988.0 71.013321 5882.0 71.049423 324496.0 71.053917 10491.0 73.028717 36320.0 73.652588 5798.0 73.93689 5895.0 75.04435 85057.0 79.054367 49148.0 81.033653 30852.0 81.07003 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172.124817 5479.0 173.132172 98559.0 175.147614 76209.0 177.091125 19175.0 177.163666 32576.0 183.116165 8129.0 185.132431 28216.0 187.147873 167571.0 189.163483 116086.0 191.142883 20704.0 191.180099 34817.0 197.132645 17115.0 197.360031 5448.0 199.147919 50116.0 201.16333 206008.0 203.178619 37009.0 205.158386 27953.0 207.174011 6578.0 211.148148 9825.0 213.163452 73284.0 215.179474 127275.0 217.157471 7743.0 217.193115 7461.0 219.174225 61466.0 223.148697 5190.0 225.162506 8279.0 227.178955 9027.0 229.159912 5995.0 229.194138 20079.0 233.190033 23201.0 235.169388 28578.0 237.076248 7049.0 239.179337 7471.0 241.19519 21155.0 243.210175 6804.0 247.168564 69533.0 255.086166 53349.0 255.209183 21081.0 261.184753 44113.0 267.209991 10887.0 269.19281 6127.0 273.0961 51510.0 281.224365 7386.0 283.238068 5551.0 291.107086 7258.0 309.117462 202520.0 325.110352 8998.0 341.246338 31821.0 343.263214 21584.0 389.318176 44065.0 395.295166 8174.0 407.329773 319536.0 409.34552 23929.0 423.326508 26209.0 425.341675 10461.0 435.324615 234928.0 453.33551 1143846.0 471.346069 73747.0 489.357513 29218.0 581.384766 7165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124296 PEPMASS=957.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiaticoside CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 INCHIAUX=WYQVAPGDARQUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124296 SCANS=21860 67.018608 6061.0 69.034187 70201.0 71.013527 694990.0 72.992767 64748.0 73.024857 10269.0 73.029152 192341.0 75.008377 7912.0 81.034317 26264.0 83.013672 217243.0 85.02932 232959.0 86.000717 21097.0 87.008553 163032.0 87.045013 23267.0 89.024261 111132.0 95.013802 62933.0 97.029419 203820.0 99.008743 42149.0 99.045464 8223.0 101.024406 1108944.0 103.040009 39963.0 109.029984 6310.0 111.008728 11487.0 113.024391 139666.0 115.040031 48203.0 118.643089 7139.0 119.035019 33640.0 125.024399 355487.0 127.040413 9425.0 129.955444 5562.0 131.035034 76214.0 136.192581 6464.0 139.040283 6775.0 143.034882 221572.0 145.050842 40961.0 159.029816 5851.0 161.045578 588742.0 163.061264 332481.0 163.073029 7126.0 167.034409 6524.0 179.056274 29524.0 205.071671 116891.0 221.066696 48381.0 247.082397 533847.0 265.092957 55173.0 305.089844 6917.0 307.100952 5028.0 323.09845 363896.0 325.11438 23810.0 349.113037 11094.0 367.124695 356508.0 391.124115 19752.0 407.289734 4990.0 409.134918 189961.0 409.309967 35290.0 451.144806 10711.0 469.156464 2498409.0 487.343231 3700054.0 491.919983 5323.0 957.506653 133678.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124297 PEPMASS=283.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4,4,11,11-tetramethyl-3,5,8,10,12-pentaoxatricyclo[7.3.0.0<2,6>]dodec-7-yl)me than-1-ol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)OC2OC(CO)C3OC(C)(C)OC3C2O1 INCHI=InChI=1S/C12H20O6/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10,13H,5H2,1-4H3 INCHIAUX=POORJMIIHXHXAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124297 SCANS=21861 59.943619 2674.0 70.946159 3139.0 84.9599 3319.0 86.772133 3054.0 87.06044 3839.0 92.371094 3721.0 104.276733 3596.0 129.311279 3439.0 136.2043 3467.0 146.46405 3096.0 225.074661 4816.0 238.897171 4252.0 283.114868 7364427.0 301.124451 12655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124298 PEPMASS=227.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Nitro-L-tyrosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124298 SCANS=21862 53.039261 58885.0 58.568069 39309.0 61.286449 41041.0 63.023621 196347.0 65.03933 980568.0 73.936188 46953.0 78.034378 79904.0 78.046791 75176.0 79.042183 77278.0 79.177887 39557.0 80.050217 667720.0 81.034019 162138.0 82.041542 45882.0 90.034416 1469886.0 92.049927 208968.0 93.034119 1473023.0 94.042282 338114.0 104.049927 480270.0 105.057663 713252.0 106.04203 57732.0 108.044693 418729.0 109.028877 365855.0 111.031799 239063.0 116.132263 41770.0 117.045128 3462280.0 118.043892 55057.0 118.052727 485568.0 119.060928 66834.0 120.044579 264598.0 121.02858 281618.0 133.052185 441970.0 134.06015 74872.0 135.055267 560856.0 135.067978 413708.0 136.039459 1176041.0 146.047836 325655.0 148.039383 1716292.0 150.055023 166104.0 163.05011 65067.0 164.034103 492302.0 168.029236 2262631.0 175.068741 45423.0 181.060837 14792050.0 210.039505 1266450.0 227.065994 1578206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124299 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Nitro-L-tyrosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124299 SCANS=21863 55.03923 9394.0 68.997902 19888.0 72.008781 12164.0 80.013947 10010.0 90.034798 19244.0 92.050301 13223.0 93.034447 22867.0 95.013908 13345.0 95.897141 11098.0 106.545197 11004.0 108.021889 42646.0 109.029716 17782.0 117.03476 58851.0 118.029953 97023.0 119.050247 246574.0 121.029793 66737.0 122.0383 11817.0 134.026321 18548.0 134.037186 133896.0 134.061234 252209.0 134.89093 10488.0 135.032547 41223.0 135.044571 20847.0 136.04039 590774.0 137.024673 13165.0 138.019852 136588.0 145.040894 16878.0 148.040421 398344.0 149.048233 18288.0 150.055984 63874.0 151.02739 290858.0 163.051453 2295499.0 164.035461 459538.0 164.058136 27965.0 165.042999 12483.0 180.054001 56901.0 181.061981 759040.0 183.017609 228683.0 185.380508 12829.0 208.02504 47327.0 209.653931 29854.0 225.051819 1116034.0 237.591537 9738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124300 PEPMASS=368.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C19H16ClN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=OZDOKRCPZIHCAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124300 SCANS=21864 50.43869 2232.0 51.318531 2225.0 55.86211 2118.0 59.013329 4537.0 61.789459 2607.0 61.87204 2534.0 65.650688 2432.0 79.194588 2781.0 89.068001 2524.0 90.034767 4107.0 92.050369 2754.0 102.603287 2655.0 103.829567 2488.0 116.050636 44929.0 126.011299 45129.0 128.050613 154112.0 130.066208 154901.0 132.045319 6112.0 136.228714 2935.0 141.936584 2598.0 142.066055 18883.0 143.061264 5306.0 144.045517 123714.0 146.061325 5353.0 156.046036 26376.0 156.069229 31120.0 158.048477 123902.0 158.061478 105986.0 160.040237 58225.0 167.061859 5752.0 169.077225 32433.0 171.076416 4618.0 171.092789 94868.0 172.040451 37335.0 173.072067 82458.0 173.088837 3317.0 174.05629 11533.0 176.071472 26192.0 182.048965 4279.0 184.04039 44419.0 185.072037 77423.0 187.087906 15203.0 192.475311 2434.0 197.072311 2963.0 201.066971 96219.0 202.05101 36592.0 215.082413 26610.0 217.061401 53181.0 228.029846 3298.0 241.061844 41484.0 272.354706 2458.0 311.059387 81667.0 368.081146 296441.0 386.043701 2528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124301 PEPMASS=392.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C19H16ClN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=OZDOKRCPZIHCAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124301 SCANS=21865 53.975399 2332.0 65.965073 1988.0 70.265808 2103.0 76.123299 2204.0 96.377243 2593.0 104.286118 3539.0 135.58725 2512.0 157.96994 2850.0 174.159607 2620.0 374.065613 4607.0 392.076965 656596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124302 PEPMASS=370.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C19H16ClN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=OZDOKRCPZIHCAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124302 SCANS=21866 58.029259 27777.0 65.688591 2529.0 66.738853 2909.0 72.838013 2548.0 73.947906 3195.0 88.444717 2519.0 99.057747 2406.0 105.057472 3364.0 107.247063 2231.0 109.396851 2706.0 113.363251 2387.0 128.04953 61641.0 130.065155 139359.0 133.052353 20705.0 136.204147 3303.0 144.044388 11403.0 146.060059 60748.0 156.044403 4144.0 158.060242 69242.0 159.092026 4028.0 161.046707 4503.0 171.091812 3749.0 185.068787 2897.0 185.38649 3635.0 187.086746 13310.0 203.081421 185047.0 215.081467 143295.0 243.076202 326554.0 256.107544 4695.0 302.148865 2597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124303 PEPMASS=414.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C19H16ClN3O3/c1-21-19(26)13-10-18(25)23(16-9-5-2-6-12(13)16)11-17(24)22-15-8-4-3-7-14(15)20/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=OZDOKRCPZIHCAA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124303 SCANS=21867 73.516167 2375.0 78.470222 2200.0 84.800537 2540.0 87.054268 2306.0 92.387367 2866.0 116.051353 3282.0 126.01149 2946.0 128.050888 15069.0 129.456619 2109.0 130.066498 18428.0 144.045959 10554.0 158.048874 15294.0 158.061768 7871.0 171.093307 12566.0 172.040985 2620.0 179.992355 3131.0 184.040848 2631.0 185.072617 13695.0 201.067932 5114.0 209.928711 3798.0 300.657166 2342.0 368.081879 72862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124304 PEPMASS=214.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dichlorophenyl)prop-2-enoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+ INCHIAUX=RRLUFPHCTSFKNR-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124304 SCANS=21868 64.38768 1951.0 104.310211 1999.0 112.701508 2138.0 127.095932 2094.0 136.257431 2278.0 144.009354 4184.0 158.021042 2195.0 166.992676 3085.0 170.977219 62319.0 214.967453 95410.0 215.009598 65407.0 363.274261 2102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124305 PEPMASS=260.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dichlorophenyl)prop-2-enoic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+ INCHIAUX=RRLUFPHCTSFKNR-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124305 SCANS=21869 58.87244 2040.0 66.763443 2369.0 73.975868 2890.0 89.55175 2850.0 90.933449 2669.0 118.21283 2414.0 154.991364 2344.0 158.01387 2320.0 164.252258 2070.0 209.766296 7690.0 220.984406 2844.0 240.990692 2869.0 247.951263 2183.0 274.585052 2284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124306 PEPMASS=426.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-19(18(25)12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=OMWMLPHREGHXPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124306 SCANS=21870 51.33654 2974.0 56.049992 4090.0 59.407509 2905.0 69.070312 216917.0 70.065559 14526.0 82.06572 5296.0 84.08107 67961.0 86.096497 3997.0 88.536133 2832.0 96.080811 3104.0 98.096519 358037.0 104.274643 3763.0 106.065163 12026.0 112.075729 663111.0 128.049393 50684.0 130.065231 96471.0 133.052505 14217.0 142.065018 3581.0 144.081009 4963.0 146.060226 15988.0 156.044266 38849.0 156.080856 5669.0 157.052597 3417.0 157.076797 4025.0 158.06012 182023.0 167.07193 4142.0 168.897812 2994.0 169.075989 90257.0 180.080948 4960.0 183.091599 4359.0 185.071167 17512.0 186.055038 218360.0 193.088135 3332.0 196.098404 4694.0 208.112305 5648.0 210.114685 4984.0 213.065353 31943.0 213.138519 15933.0 225.138565 122272.0 225.162491 5986.0 226.111465 5644.0 239.117371 6354.0 241.13385 56641.0 257.128265 638526.0 269.128174 741664.0 297.123108 1736034.0 310.156036 25508.0 327.875092 2976.0 383.661346 3138.0 426.122498 6237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124307 PEPMASS=448.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-19(18(25)12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=OMWMLPHREGHXPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124307 SCANS=21871 52.05249 2619.0 82.966133 3007.0 101.380928 2845.0 106.753014 2982.0 111.695511 2932.0 112.07576 4410.0 132.532974 2854.0 136.196945 3626.0 157.938538 2732.0 169.340836 2775.0 194.008377 13906.0 257.127289 3390.0 266.981262 3332.0 274.445068 3067.0 297.123199 4475.0 298.125977 4761.0 355.326263 3077.0 365.070374 13043.0 430.134338 3752.0 448.143951 3631589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124308 PEPMASS=424.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-19(18(25)12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=OMWMLPHREGHXPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124308 SCANS=21872 88.019142 4065.0 92.385246 2864.0 95.030357 5972.0 108.025658 6540.0 109.352432 2517.0 118.666977 3508.0 128.032501 91949.0 128.050659 252735.0 131.037796 3952.0 136.020615 11764.0 136.216232 2926.0 142.066193 5480.0 144.045563 54637.0 146.061523 26638.0 156.045853 40789.0 157.053482 94943.0 172.04068 66689.0 174.056686 15448.0 184.040634 223931.0 185.048965 10800.0 209.874252 3941.0 225.139664 3797.0 227.118469 24220.0 237.103745 15895.0 239.118607 4572.0 241.135345 24138.0 253.099457 5109.0 255.114349 274873.0 265.078705 12940.0 269.130371 39222.0 271.109131 21195.0 280.11026 26936.0 293.072906 10413.0 295.10965 64196.0 374.13089 10185.0 376.147583 110236.0 386.13208 12081.0 403.135071 11788.0 404.142426 358894.0 424.148651 547899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124309 PEPMASS=460.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)cc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H21F2N3O3/c24-15-8-9-19(18(25)12-15)26-21(29)14-28-20-7-3-2-6-16(20)17(13-22(28)30)23(31)27-10-4-1-5-11-27/h2-3,6-9,12-13H,1,4-5,10-11,14H2,(H,26,29) INCHIAUX=OMWMLPHREGHXPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124309 SCANS=21873 73.952751 2838.0 81.511597 2333.0 136.20961 2374.0 183.955887 2682.0 264.722656 2916.0 306.537567 2483.0 424.148468 9091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124310 PEPMASS=315.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rhamnetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 INCHI=InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 INCHIAUX=JGUZGNYPMHHYRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124310 SCANS=21874 51.03186 4154.0 55.827671 4448.0 60.61832 4217.0 63.02356 108686.0 65.002838 1516599.0 68.997841 21460.0 69.112083 5384.0 83.013588 105828.0 89.003059 387175.0 91.018761 279114.0 93.034416 603389.0 95.013878 39580.0 97.029404 1181308.0 104.293823 5035.0 106.006432 6989.0 107.013817 222896.0 108.021492 52280.0 109.029404 228776.0 110.000816 5562.0 111.008186 5975.0 119.013741 6579.0 121.029457 3142417.0 123.008926 24108.0 124.016533 119343.0 125.024406 7477.0 125.596527 4207.0 132.993393 5683.0 135.008499 19846.0 136.016479 24818.0 137.024612 33618.0 138.032135 26658.0 139.04007 255623.0 147.008911 44762.0 148.016785 96556.0 149.02446 260265.0 149.99588 526718.0 151.003632 420882.0 152.010941 40286.0 159.04541 7055.0 161.024567 60177.0 162.032684 10260.0 163.003815 242108.0 164.011581 97255.0 165.019348 4696891.0 165.576599 4786.0 166.026596 7533.0 169.014374 46653.0 172.052536 20445.0 174.032318 10015.0 175.039948 6974.0 178.027695 18521.0 179.035294 29529.0 182.03746 6094.0 183.029846 70548.0 183.045898 21296.0 184.053024 7860.0 185.025345 5597.0 186.031799 7063.0 187.041046 8579.0 188.047668 7750.0 189.019211 7752.0 190.999054 7988.0 192.006287 138751.0 193.014252 454016.0 196.000748 6786.0 198.031418 9698.0 199.040222 61809.0 200.047714 56337.0 202.026718 20302.0 203.034409 10563.0 206.021652 7268.0 207.029816 76153.0 209.894653 10142.0 210.017136 30690.0 211.039444 44213.0 212.047531 17484.0 214.026642 5476.0 215.034637 30273.0 216.042557 79461.0 217.050537 7442.0 226.02771 56993.0 227.034958 141683.0 228.042694 152761.0 229.013763 23955.0 230.022186 9970.0 231.029404 5815.0 237.363037 4985.0 239.034958 33119.0 241.05011 19834.0 242.021912 43354.0 243.030075 130295.0 243.059937 8325.0 244.037628 161520.0 245.043106 7021.0 254.023026 35394.0 255.029892 174763.0 256.037903 83755.0 257.045929 6448.0 259.060822 107000.0 269.045746 27997.0 270.017517 25254.0 270.052582 7218.0 271.025177 200641.0 271.060944 22381.0 272.032532 163556.0 282.017517 7222.0 283.024628 96540.0 287.055908 113872.0 287.088287 7890.0 298.012207 17298.0 298.046143 6700.0 299.019775 37510.0 300.027374 750748.0 313.037415 7176.0 315.051147 7787870.0 316.520782 4747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124311 PEPMASS=317.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rhamnetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 INCHI=InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 INCHIAUX=JGUZGNYPMHHYRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124311 SCANS=21875 53.038849 2753.0 55.018391 5270.0 55.87479 2482.0 65.038918 23157.0 65.756653 3191.0 67.018188 6662.0 67.054703 5220.0 68.997414 4027.0 69.034012 4079.0 73.951263 4978.0 81.033539 15595.0 82.396477 3424.0 91.053978 4525.0 93.03347 29765.0 95.049072 53955.0 99.044151 3237.0 105.033821 3640.0 107.049248 3880.0 109.028397 15183.0 109.960213 2916.0 111.0439 6972.0 118.646599 3452.0 120.923241 2956.0 121.028282 71895.0 123.007599 14566.0 123.043823 183429.0 124.015373 54097.0 124.052437 3610.0 125.023392 47814.0 127.038658 2952.0 128.062653 3429.0 133.028305 3190.0 134.036774 11822.0 135.0439 12395.0 137.023239 212159.0 137.033722 9501.0 139.038849 13526.0 141.054443 19473.0 141.070068 3750.0 144.056839 4852.0 145.027939 16205.0 145.064575 3325.0 149.023117 29818.0 150.031097 18398.0 151.038773 91783.0 153.018768 3645.0 155.03688 2969.0 155.048752 23398.0 159.080826 6432.0 163.038574 52207.0 167.033661 382367.0 169.064957 5178.0 172.051682 5278.0 173.059891 5523.0 179.033661 110967.0 180.040878 20859.0 183.043411 20611.0 184.052109 21859.0 184.49321 2997.0 187.038528 12142.0 187.075195 31883.0 191.034424 4977.0 193.049423 11510.0 197.043335 53105.0 200.046448 46038.0 201.054855 15248.0 205.085739 6221.0 207.028366 6451.0 209.043945 17506.0 211.038605 6636.0 212.046646 3889.0 213.054413 11527.0 215.069794 151141.0 219.028397 18114.0 219.065186 13951.0 220.632065 3474.0 221.045288 3710.0 225.054047 4571.0 227.070557 6010.0 228.041458 70047.0 229.048767 11935.0 233.0802 19567.0 240.490509 2947.0 242.056503 16941.0 243.064667 336712.0 245.044891 11081.0 246.050995 6083.0 253.047455 5388.0 254.460129 3260.0 256.035614 34450.0 257.04361 33860.0 260.067322 3081.0 261.075317 41652.0 271.059296 143816.0 273.038605 52812.0 274.04657 384664.0 284.031281 12526.0 288.062195 56463.0 289.070343 3452.0 299.054016 60041.0 300.062256 3471.0 302.041504 225012.0 317.06488 2810217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124312 PEPMASS=631.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rhamnetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 INCHI=InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3 INCHIAUX=JGUZGNYPMHHYRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124312 SCANS=21876 56.034672 2377.0 65.002899 3616.0 92.393127 3793.0 97.028587 3445.0 104.303131 3357.0 118.672974 3199.0 121.02977 19466.0 136.231155 3274.0 149.996277 3688.0 151.00441 3033.0 165.019226 41092.0 208.470215 14793.0 234.246399 2866.0 300.026917 5895.0 315.05069 77661.0 317.356323 3130.0 449.895813 3786.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124313 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pachycarpine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1 INCHIAUX=SLRCCWJSBJZJBV-TUVASFSCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124313 SCANS=21877 58.961021 10744.0 61.011101 30296.0 70.065468 3851.0 73.512833 2716.0 79.021553 36281.0 84.081093 16065.0 89.26004 3236.0 98.096443 680114.0 110.096657 3093.0 116.761917 3414.0 134.096481 24489.0 152.142899 7159.0 156.974869 5906.0 164.144867 2819.0 174.984863 78000.0 190.159363 4028.0 211.613754 3684.0 216.977631 19721.0 233.20108 486440.0 234.952682 34282.0 234.987961 134093.0 235.216629 7723500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124314 PEPMASS=118.112 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pachycarpine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m1/s1 INCHIAUX=SLRCCWJSBJZJBV-TUVASFSCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124314 SCANS=21878 56.050171 11260.0 56.96524 106284.0 57.070271 4378.0 58.065578 37100.0 58.98843 3230.0 59.073341 36846.0 60.48177 3897.0 61.011391 8576.0 62.049889 165423.0 62.55162 4681.0 62.990429 13648.0 63.998009 24669.0 67.05468 3262.0 67.993149 48350.0 68.050148 3222.0 69.057587 3265.0 69.070427 2877.0 69.48674 24768.0 72.080879 2770.0 73.941017 2941.0 73.945427 2592.0 74.096893 3107.0 74.975693 18608.0 76.933243 37950.0 76.998543 470714.0 77.07328 6489.0 77.988091 5947.0 78.013573 4346.0 78.492058 69173.0 79.021423 96087.0 80.049843 2724.0 82.374741 3285.0 82.387077 3252.0 84.080887 19501.0 86.003754 1472804.0 87.006172 5483.0 87.497368 18068.0 88.506538 13559.0 89.980026 3356.0 90.080887 1033469.0 90.482841 43206.0 90.487823 2622.0 90.582741 84844.0 91.976677 11028.0 94.065277 3018.0 94.943527 15216.0 95.008904 427473.0 95.08551 13404.0 95.583214 31394.0 97.088783 16552.0 97.511436 61398.0 97.994904 11298.0 98.984253 10815.0 99.085983 33720.0 99.48819 513789.0 100.98188 5844.0 104.014183 11106.0 104.270248 3110.0 104.277321 2781.0 106.516747 6699.0 106.99987 127750.0 107.027191 6588.0 107.989578 21713.0 108.080727 20139.0 108.493423 1529367.0 109.598824 3275.0 109.986961 5687.0 110.996078 20544.0 116.00518 284428.0 116.972122 4383.0 117.498711 274531.0 117.959457 3379.0 118.086319 145116.0 118.111977 1385573.0 118.61377 191661.0 118.623611 5561.0 120.001404 72200.0 120.511719 3698.0 123.091537 63530.0 125.010948 19900.0 127.513428 15885.0 129.007065 4602.0 129.517151 10882.0 137.107208 80127.0 137.118439 3546.0 138.625381 11447.0 150.128021 15466.0 162.126907 9420.0 164.144043 4330.0 178.158783 11656.0 179.15419 36189.0 180.15683 2604.0 190.159286 5699.0 193.169724 135001.0 194.173599 15514.0 206.191223 2794.0 207.185425 4073.0 214.910538 2888.0 218.191254 19301.0 229.318375 2654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124315 PEPMASS=868.505 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Solanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1 INCHI=InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1 INCHIAUX=ZGVSETXHNHBTRK-OTYSSXIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124315 SCANS=21879 61.02877 69654.0 65.038902 11701.0 67.05452 224897.0 68.049744 7434.0 69.033813 160058.0 69.057503 5499.0 69.070213 179026.0 70.065437 216788.0 71.013153 43880.0 71.049393 285205.0 73.028587 91649.0 73.980179 5299.0 75.044144 32188.0 79.054382 223844.0 81.03373 65467.0 81.070007 643951.0 82.065208 11719.0 82.402283 6321.0 83.049133 54493.0 83.085487 12873.0 84.080879 152064.0 84.086243 6598.0 85.028488 536525.0 85.806633 6325.0 87.044128 57339.0 88.58503 5628.0 91.038727 19693.0 91.054169 104428.0 93.069839 114054.0 95.049179 7151.0 95.085213 68709.0 96.080566 43793.0 97.028427 121735.0 97.260109 5901.0 98.096336 7754479.0 99.043739 40006.0 99.056213 5457.0 101.023163 8490.0 105.069702 144529.0 107.08532 96112.0 108.070831 5171.0 109.028412 37862.0 109.101067 142003.0 111.04393 34071.0 112.112022 10831.0 117.069687 47007.0 119.085457 60065.0 121.100853 49757.0 124.112137 22374.0 125.119812 10397.0 125.318352 6180.0 126.127502 427990.0 127.03891 43355.0 129.054459 13570.0 129.069733 31075.0 129.958572 5126.0 131.085327 74725.0 133.100723 114332.0 135.116318 11241.0 136.111679 41925.0 141.069595 6945.0 142.077545 22430.0 143.085083 60982.0 144.091888 6574.0 145.049377 9428.0 145.100983 87230.0 147.116302 104974.0 150.127487 133207.0 151.134888 9718.0 152.142838 47961.0 155.085251 9212.0 157.101089 169692.0 159.116531 109911.0 161.132889 12797.0 164.143005 28395.0 166.160645 17684.0 167.162491 8281.0 169.100998 11888.0 171.116867 34687.0 173.132462 21760.0 178.159134 25022.0 183.116425 31927.0 185.131683 27134.0 197.131836 13555.0 199.148483 13210.0 204.174347 49717.0 204.380539 5821.0 206.189713 134413.0 207.670288 29255.0 211.145935 17778.0 213.164215 8498.0 216.886292 5354.0 218.191422 6717.0 223.14798 6316.0 225.162903 8671.0 232.205399 5381.0 244.205841 5007.0 252.193756 6095.0 253.195312 37688.0 260.237183 30184.0 326.283081 6875.0 327.293121 9385.0 338.283325 31186.0 339.292145 12484.0 340.297852 18838.0 352.299377 11473.0 364.299103 30422.0 366.314026 244857.0 367.325378 9935.0 380.329987 579814.0 382.308167 80905.0 383.315765 8021.0 384.324341 8176.0 396.32547 13104.0 397.330597 22805.0 398.340454 2915913.0 412.321014 11356.0 426.333496 7163.0 452.352417 7115.0 466.370239 9717.0 560.3927 323889.0 690.430298 8302.0 706.450684 538898.0 722.44574 657615.0 852.479065 6827.0 868.503113 9615407.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124316 PEPMASS=912.496 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-Solanine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1 INCHI=InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1 INCHIAUX=ZGVSETXHNHBTRK-OTYSSXIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124316 SCANS=21880 67.709908 3768.0 69.03418 5677.0 69.129501 3816.0 70.89698 4319.0 71.013443 203433.0 72.992752 35910.0 73.029022 20828.0 83.013634 56214.0 85.029251 96618.0 87.008347 17833.0 89.024139 74136.0 95.013649 21315.0 97.029228 6094.0 99.008583 8055.0 101.024307 72387.0 113.024261 64677.0 119.035103 6819.0 125.024063 22118.0 136.241196 4801.0 143.03447 20340.0 200.94632 3724.0 255.794495 3588.0 277.353271 4200.0 360.757874 4386.0 704.437927 267029.0 720.431152 18931.0 866.490906 613983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124317 PEPMASS=902.467 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-Solanine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1 INCHI=InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1 INCHIAUX=ZGVSETXHNHBTRK-OTYSSXIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124317 SCANS=21881 67.202011 3671.0 71.013786 4567.0 73.961517 5175.0 93.745872 3666.0 118.666862 3514.0 130.731827 3464.0 160.026489 3972.0 185.414093 3845.0 192.76004 4224.0 264.69516 3745.0 306.355438 3689.0 343.013702 4536.0 704.428528 7717.0 866.491943 43710.0 902.468201 48256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124318 PEPMASS=441.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(5,7-dichlorobenzoxazol-2-yl)phenyl](3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1OC INCHI=InChI=1S/C22H16Cl2N2O4/c1-28-18-8-5-13(9-19(18)29-2)21(27)25-15-6-3-12(4-7-15)22-26-17-11-14(23)10-16(24)20(17)30-22/h3-11H,1-2H3,(H,25,27) INCHIAUX=TZHLFEBZXPSSFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124318 SCANS=21882 67.01857 9509.0 69.03447 29863.0 70.099983 2682.0 71.495628 2153.0 73.967102 2630.0 79.018517 3287.0 87.724136 2876.0 93.034523 6100.0 95.013977 22329.0 97.029449 16347.0 104.304558 3255.0 105.022034 124571.0 107.013924 40321.0 121.029747 20197.0 123.009003 10146.0 138.888931 2217.0 185.428741 3299.0 185.951126 4066.0 209.992599 4625.0 266.985229 3269.0 271.210236 2705.0 276.994476 94152.0 277.978607 3361.0 293.937622 2640.0 302.972961 9748.0 354.011261 25372.0 361.04129 4255.0 395.001831 27417.0 397.014801 36595.0 407.000946 2491.0 409.98642 15512.0 410.994995 39104.0 422.992798 3362.0 425.010071 57604.0 426.018982 21394.0 441.04184 512366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124319 PEPMASS=443.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(5,7-dichlorobenzoxazol-2-yl)phenyl](3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1OC INCHI=InChI=1S/C22H16Cl2N2O4/c1-28-18-8-5-13(9-19(18)29-2)21(27)25-15-6-3-12(4-7-15)22-26-17-11-14(23)10-16(24)20(17)30-22/h3-11H,1-2H3,(H,25,27) INCHIAUX=TZHLFEBZXPSSFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124319 SCANS=21883 51.023399 4023.0 53.039108 80849.0 55.018311 7241.0 59.983101 2967.0 65.038933 28041.0 66.046883 51139.0 67.054588 4420.0 68.997528 22042.0 69.033791 6533.0 73.160156 3060.0 77.038727 17175.0 79.018021 5460.0 79.05455 153009.0 81.033669 19933.0 81.070183 40005.0 82.041313 6283.0 82.39872 3229.0 83.049202 5832.0 90.9767 5700.0 91.054176 14705.0 92.02581 13805.0 92.379936 3999.0 94.041412 97424.0 95.013199 4162.0 95.04892 16951.0 96.852829 3196.0 98.035988 19573.0 105.033401 12349.0 105.04422 6451.0 107.012451 4287.0 107.049622 22780.0 109.028488 43214.0 109.064873 94380.0 110.036011 3312.0 111.007729 21693.0 111.043556 3435.0 121.028481 32850.0 122.036163 124012.0 124.051933 47198.0 126.031143 72043.0 132.960754 32107.0 133.02829 12450.0 135.043839 4590.0 137.022949 6110.0 139.075165 18633.0 141.054245 19859.0 149.023849 5244.0 151.038788 126458.0 151.04892 6195.0 154.026123 15528.0 155.070221 91660.0 160.955185 36623.0 164.071167 6261.0 165.054596 1825553.0 212.122055 4488.0 217.028473 3812.0 246.790192 3620.0 249.979614 3689.0 251.997833 13663.0 276.993103 7289.0 278.000092 26252.0 279.007843 20205.0 279.992249 285135.0 304.987488 19396.0 364.4823 3206.0 427.024231 6191.0 443.055664 1685621.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124320 PEPMASS=477.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(5,7-dichlorobenzoxazol-2-yl)phenyl](3,4-dimethoxyphenyl)carboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1OC INCHI=InChI=1S/C22H16Cl2N2O4/c1-28-18-8-5-13(9-19(18)29-2)21(27)25-15-6-3-12(4-7-15)22-26-17-11-14(23)10-16(24)20(17)30-22/h3-11H,1-2H3,(H,25,27) INCHIAUX=TZHLFEBZXPSSFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124320 SCANS=21884 52.298908 2208.0 62.747581 2776.0 67.221153 2571.0 92.396843 2475.0 97.029503 3005.0 99.92009 2566.0 105.021973 25703.0 107.013924 12542.0 118.680183 3012.0 136.240112 2600.0 172.791061 2890.0 180.990707 2834.0 230.276245 2687.0 276.994019 22438.0 307.554688 2909.0 322.31427 2503.0 392.978516 4698.0 395.00177 5611.0 397.015656 13880.0 409.986908 2808.0 410.994385 25209.0 425.014465 25962.0 441.041473 208615.0 476.980042 3944.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124321 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(3-methyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)Cn1cnc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C9H10N4O4/c1-12-7-6(8(15)11-9(12)16)13(4-10-7)3-5(14)17-2/h4H,3H2,1-2H3,(H,11,15,16) INCHIAUX=NTMICWQLRPIVKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124321 SCANS=21885 54.034451 4730.0 56.050152 6100.0 66.747673 2902.0 72.044746 228400.0 81.044991 172511.0 83.060623 5405.0 84.96022 4722.0 90.055443 5551.0 92.383423 2428.0 94.039917 3282.0 95.869583 2892.0 95.875954 2613.0 100.039337 279861.0 108.055611 78285.0 109.039642 164673.0 109.048302 2826.0 110.035652 2888.0 113.070663 23199.0 120.019577 9970.0 124.050728 21735.0 125.036537 2949.0 126.066223 15897.0 127.050293 74165.0 135.066132 22583.0 136.050476 110199.0 138.06604 29678.0 140.045624 3661.0 140.082321 3660.0 141.065598 42729.0 142.061081 19857.0 154.06102 32628.0 161.045853 14481.0 161.071075 5009.0 168.076691 298026.0 170.093338 8204.0 179.056213 196590.0 196.071655 86715.0 197.066833 775920.0 207.050934 73295.0 214.081985 69157.0 215.58551 2752.0 236.765427 2939.0 239.077164 1032705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124322 PEPMASS=261.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-(3-methyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)Cn1cnc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C9H10N4O4/c1-12-7-6(8(15)11-9(12)16)13(4-10-7)3-5(14)17-2/h4H,3H2,1-2H3,(H,11,15,16) INCHIAUX=NTMICWQLRPIVKJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124322 SCANS=21886 56.965359 2726.0 58.728939 2097.0 65.617149 1870.0 70.17466 1905.0 82.407013 2216.0 84.959953 4930.0 141.683151 1972.0 200.402283 2285.0 218.795532 2168.0 237.90773 12143.0 242.911758 2202.0 261.058777 38175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124323 PEPMASS=595.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eriocitrin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124323 SCANS=21887 62.62434 2910.0 63.02364 6670.0 65.002937 126533.0 68.950661 2631.0 79.019279 3125.0 83.013733 59923.0 92.383492 5010.0 95.013397 3468.0 107.014008 253068.0 109.029701 21346.0 120.998497 3435.0 121.029579 3358.0 123.239761 2935.0 125.024773 33276.0 125.280167 3243.0 131.013885 17734.0 133.028946 4071.0 134.037994 10917.0 135.045303 713843.0 137.024384 6103.0 149.024704 3626.0 151.003784 693905.0 161.025116 12105.0 165.018692 6788.0 169.014297 7232.0 175.004105 36427.0 177.019714 6303.0 193.014297 6552.0 272.753052 3082.0 287.056335 821777.0 343.06723 3435.0 387.545563 3204.0 459.114746 34110.0 595.067993 6301.0 595.167603 121158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124324 PEPMASS=597.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eriocitrin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124324 SCANS=21888 55.018349 3551.0 55.05479 3338.0 57.033939 54433.0 59.04948 3918.0 67.018272 12881.0 68.997528 6009.0 69.033897 47057.0 71.049477 305286.0 73.028763 6754.0 75.044434 13859.0 83.049217 7491.0 85.028572 339282.0 87.044403 3411.0 91.748528 3103.0 92.38327 4029.0 97.028358 11780.0 99.044037 3631.0 105.60331 3095.0 107.048958 12998.0 109.028221 6525.0 111.007896 11310.0 111.043961 6336.0 117.033302 6621.0 118.662277 3160.0 121.028633 3719.0 123.044144 16591.0 125.023041 5563.0 127.038429 4795.0 129.054443 77465.0 135.044052 44875.0 145.028305 30411.0 147.065109 21765.0 153.018082 315923.0 159.04364 3874.0 163.038788 230827.0 165.018188 31752.0 171.028564 80984.0 177.017761 15340.0 177.284882 3340.0 179.03389 20187.0 183.028534 28586.0 185.398956 3163.0 187.038254 5861.0 191.03363 36077.0 192.906464 3389.0 195.028549 124718.0 203.033829 17865.0 205.050003 4739.0 207.02916 3001.0 217.048981 3900.0 219.028107 36246.0 221.042282 5094.0 231.02771 3868.0 235.06134 3103.0 245.044647 30531.0 261.038361 4746.0 263.053772 27493.0 281.065613 16984.0 286.27713 2802.0 289.070038 424660.0 301.070953 14839.0 313.069244 13489.0 331.080963 60421.0 340.903015 3241.0 355.080841 45155.0 381.096558 12540.0 397.089966 5707.0 399.106964 49395.0 415.101501 7452.0 417.115479 24883.0 433.110291 12193.0 435.128662 27202.0 451.121613 15275.0 600.533142 3040.0 601.39801 3682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124325 PEPMASS=619.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Eriocitrin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124325 SCANS=21889 73.959473 3413.0 82.40062 2946.0 136.224319 3804.0 148.857056 3515.0 175.000137 4650.0 203.748154 2956.0 209.310913 5491.0 223.155075 2753.0 262.62088 3372.0 304.408051 3313.0 311.052704 7464.0 319.477661 3081.0 331.098785 40735.0 473.10144 5040.0 483.112427 4606.0 619.162659 2680393.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124326 PEPMASS=631.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Eriocitrin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h2-6,9,16,18,20-30,32-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1 INCHIAUX=OMQADRGFMLGFJF-MNPJBKLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124326 SCANS=21890 65.002983 15295.0 78.031853 2993.0 79.363373 3096.0 79.557007 2517.0 82.400017 3383.0 83.013397 4450.0 98.061401 3047.0 103.581619 2679.0 104.286949 3310.0 107.013649 30497.0 114.516777 2903.0 123.097183 2569.0 125.024208 5556.0 135.044998 115563.0 150.989441 4640.0 151.003403 139703.0 175.002792 3363.0 175.606873 2722.0 175.623825 3148.0 221.598236 2687.0 287.056396 123127.0 287.092957 4297.0 346.272339 2952.0 360.222137 2987.0 406.16391 3330.0 595.167847 64093.0 597.085449 3297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124327 PEPMASS=331.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Chloropurine riboside CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O INCHI=InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1 INCHIAUX=XHRJGHCQQPETRH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124327 SCANS=21891 56.142632 2575.0 73.95047 2364.0 82.391747 2579.0 117.02063 22806.0 118.64576 3356.0 120.945267 2311.0 142.35054 2255.0 152.997391 1242775.0 176.929352 16179.0 181.086868 2348.0 181.332748 2416.0 194.939484 5131.0 208.754333 7391.0 216.922333 22408.0 234.932114 9843.0 245.417343 2688.0 274.89502 5979.0 276.890076 9819.0 285.038788 3351.0 330.920624 15550.0 402.374969 2511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124328 PEPMASS=287.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Chloropurine riboside CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O INCHI=InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1 INCHIAUX=XHRJGHCQQPETRH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124328 SCANS=21892 55.018318 13745.0 56.850079 2480.0 57.033878 30121.0 61.028839 4702.0 69.033867 10841.0 71.013046 5674.0 73.028717 14292.0 84.933891 2154.0 85.028618 17524.0 92.024193 3050.0 97.028526 5600.0 112.136589 2126.0 115.039093 10929.0 119.035248 54775.0 133.049347 23275.0 137.046036 18880.0 139.83136 2686.0 155.011765 795529.0 156.58284 2560.0 186.93544 10732.0 212.896729 3957.0 230.907043 10141.0 245.931061 4726.0 263.904572 12247.0 263.94162 18333.0 287.052826 30425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124329 PEPMASS=321.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Chloropurine riboside CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O INCHI=InChI=1S/C10H11ClN4O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2/t4-,6-,7-,10-/m1/s1 INCHIAUX=XHRJGHCQQPETRH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124329 SCANS=21893 63.619221 2484.0 76.503616 1966.0 95.947449 2045.0 102.948303 2760.0 117.021271 8609.0 146.961685 12247.0 150.947144 2168.0 152.997391 203482.0 174.956406 13537.0 212.289825 2335.0 216.92543 2483.0 299.458038 2336.0 321.016541 11930.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124330 PEPMASS=459.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-adamantanyl-7,9-dimethyl-1-benzyl-5,7,9-trihydro-4H-1,2,4-triazino[4,3-h]pur ine-6,8-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3Cc2ccccc2)n(C)c1=O INCHI=InChI=1S/C26H30N6O2/c1-29-22-21(23(33)30(2)25(29)34)31-15-20(26-11-17-8-18(12-26)10-19(9-17)13-26)28-32(24(31)27-22)14-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3 INCHIAUX=JJRMVQGNSKCCGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124330 SCANS=21894 63.06279 3047.0 65.03894 53174.0 67.054558 13243.0 69.045151 12524.0 73.957581 3093.0 79.054466 34249.0 81.070183 4616.0 83.060547 437306.0 91.054314 2093600.0 92.057922 6354.0 93.069862 43450.0 103.054199 3925.0 105.06958 6402.0 107.085487 39303.0 111.055344 3732.0 116.049393 7664.0 124.050613 4132.0 131.060242 47710.0 132.080612 3785.0 135.116623 446441.0 137.097626 3225.0 142.052597 6199.0 145.076157 6937.0 152.044952 13373.0 157.076141 20310.0 163.061234 12059.0 171.0923 7877.0 172.086639 15954.0 181.071762 16874.0 193.072235 16402.0 194.081726 9566.0 196.089447 3502.0 197.08165 4481.0 198.069077 7947.0 198.089615 184767.0 198.109268 6351.0 207.073959 5751.0 213.113205 211707.0 220.082825 43451.0 225.076645 3925.0 226.084641 50890.0 238.092819 4697.0 241.107742 538749.0 242.165421 19875.0 298.12915 1027087.0 327.18103 32984.0 368.192657 5654.0 402.231598 4247.0 459.249207 2060617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124331 PEPMASS=481.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-adamantanyl-7,9-dimethyl-1-benzyl-5,7,9-trihydro-4H-1,2,4-triazino[4,3-h]pur ine-6,8-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3Cc2ccccc2)n(C)c1=O INCHI=InChI=1S/C26H30N6O2/c1-29-22-21(23(33)30(2)25(29)34)31-15-20(26-11-17-8-18(12-26)10-19(9-17)13-26)28-32(24(31)27-22)14-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3 INCHIAUX=JJRMVQGNSKCCGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124331 SCANS=21895 74.710747 3007.0 90.976547 3965.0 91.054138 5113.0 103.378761 2754.0 104.294388 2924.0 135.116867 11189.0 182.625732 3328.0 203.054398 2603.0 215.05368 301581.0 229.056473 47431.0 238.638672 2940.0 242.164948 19293.0 320.111511 17122.0 327.180511 2890.0 343.009491 2860.0 349.16217 41426.0 350.170807 33637.0 390.179565 15927.0 406.220398 3159.0 481.231506 1839758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124332 PEPMASS=416.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-4-[4-(methoxycarbonyl)phenyl]-8-oxo-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(N)Oc3c2oc(CO)cc3=O)cc1 INCHI=InChI=1S/C21H21NO8/c1-10(2)28-21(26)16-15(11-4-6-12(7-5-11)20(25)27-3)18-17(30-19(16)22)14(24)8-13(9-23)29-18/h4-8,10,15,23H,9,22H2,1-3H3 INCHIAUX=ZQQQUKPBABZCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124332 SCANS=21896 55.01836 22362.0 57.033989 3517.0 67.018204 41736.0 68.025963 5520.0 68.997421 6729.0 69.033722 3922.0 73.934731 3308.0 78.729401 2762.0 82.09185 3161.0 83.012993 24184.0 85.028381 13049.0 91.054268 16920.0 92.354828 4314.0 95.013039 12946.0 96.020607 5597.0 97.028458 5302.0 101.023232 24258.0 103.054497 10733.0 105.069923 29890.0 107.985229 3425.0 111.945877 2814.0 113.022751 5227.0 115.054291 30972.0 117.069527 6742.0 118.041023 6366.0 119.04937 5089.0 121.064743 14854.0 124.015244 15144.0 125.023132 4099.0 128.062027 83460.0 129.069778 44741.0 131.048904 13503.0 135.043808 7483.0 139.052917 3041.0 141.06958 21408.0 142.065826 3610.0 142.077759 4519.0 143.033768 11334.0 143.049316 4974.0 143.073837 4901.0 143.085587 57096.0 144.057007 4276.0 145.028549 35438.0 145.064804 39747.0 146.036057 4312.0 147.044342 4723.0 149.023666 4898.0 149.059631 119387.0 152.061569 3648.0 153.069794 20501.0 155.035904 5555.0 155.049072 37396.0 155.085159 4513.0 156.043686 4985.0 156.056717 20523.0 157.027939 4609.0 157.051788 4818.0 157.064804 54592.0 157.93721 3932.0 159.043976 6705.0 161.059448 11985.0 163.03862 41165.0 165.069611 3864.0 167.049194 6635.0 168.0569 4619.0 169.028946 4771.0 169.065018 11947.0 170.060028 5427.0 171.043839 21112.0 171.080139 97579.0 173.059677 15927.0 175.039291 13470.0 177.054779 51575.0 181.064575 12198.0 183.043671 60627.0 184.051865 186830.0 185.059708 45402.0 186.055054 7551.0 187.038834 7471.0 187.075302 19431.0 189.054489 51014.0 194.060623 6110.0 195.044556 4609.0 195.064941 5126.0 196.038483 7350.0 197.060074 12562.0 199.039856 4284.0 199.074951 13712.0 200.049088 3535.0 201.054398 39407.0 202.062164 5788.0 203.070053 6643.0 205.049362 7881.0 206.058914 4735.0 208.018692 16497.0 210.054611 5159.0 211.038895 83205.0 212.047333 7176.0 213.054413 138885.0 214.050323 15279.0 215.034103 11364.0 215.070343 75817.0 217.049057 3375.0 220.022369 3742.0 222.054825 13963.0 223.061737 4784.0 224.070572 5556.0 225.054855 30757.0 226.061691 16648.0 227.034042 6966.0 227.071121 4246.0 228.042206 26382.0 229.049179 74140.0 230.057175 1042149.0 231.065536 64891.0 233.044678 34817.0 234.054749 4796.0 240.065521 7936.0 241.048828 5877.0 242.056763 15494.0 243.065079 124956.0 244.072968 55027.0 247.061646 4494.0 248.158096 3545.0 250.049591 29073.0 251.05777 4790.0 252.064468 19283.0 253.049545 36724.0 254.05455 15802.0 256.022705 3270.0 257.044159 85611.0 257.079681 13648.0 258.051636 24813.0 259.061554 3924.0 260.067017 4858.0 261.075043 20029.0 262.047241 42741.0 266.044769 5948.0 268.062897 5157.0 269.042999 4702.0 271.059387 52634.0 272.06778 31344.0 273.075134 12824.0 274.046692 179527.0 275.054504 88870.0 278.043732 16258.0 280.062378 11919.0 281.040741 3549.0 283.057129 5202.0 285.075409 107211.0 288.085541 4847.0 289.070221 349923.0 290.078064 225880.0 296.055145 121624.0 297.064056 5899.0 298.07135 13094.0 301.069305 15262.0 306.038788 13470.0 309.063385 4087.0 310.033905 7152.0 310.070709 7536.0 311.05481 3950.0 312.050079 44262.0 313.070099 31349.0 324.049164 18623.0 327.036835 173357.0 328.08139 21540.0 329.064972 176727.0 330.09671 157903.0 337.057495 4822.0 338.06662 4674.0 339.048431 4323.0 340.041687 5042.0 342.06189 7297.0 355.071014 4662.0 356.075897 883271.0 357.059906 22476.0 371.112213 43264.0 373.078247 50432.0 374.086304 414983.0 384.107117 12215.0 416.13327 952290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124333 PEPMASS=414.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-4-[4-(methoxycarbonyl)phenyl]-8-oxo-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(N)Oc3c2oc(CO)cc3=O)cc1 INCHI=InChI=1S/C21H21NO8/c1-10(2)28-21(26)16-15(11-4-6-12(7-5-11)20(25)27-3)18-17(30-19(16)22)14(24)8-13(9-23)29-18/h4-8,10,15,23H,9,22H2,1-3H3 INCHIAUX=ZQQQUKPBABZCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124333 SCANS=21897 50.464062 2381.0 65.998138 383938.0 73.03727 2304.0 82.391747 2377.0 99.008476 2946.0 104.276978 3083.0 126.056053 283905.0 141.018997 20312.0 141.130524 2353.0 200.070587 2655.0 209.151062 6266.0 354.06424 3340.0 414.121552 3484.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124334 PEPMASS=460.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylethyl 2-amino-6-(hydroxymethyl)-4-[4-(methoxycarbonyl)phenyl]-8-oxo-4H-p yrano[3,2-b]pyran-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(C2C(C(=O)OC(C)C)=C(N)Oc3c2oc(CO)cc3=O)cc1 INCHI=InChI=1S/C21H21NO8/c1-10(2)28-21(26)16-15(11-4-6-12(7-5-11)20(25)27-3)18-17(30-19(16)22)14(24)8-13(9-23)29-18/h4-8,10,15,23H,9,22H2,1-3H3 INCHIAUX=ZQQQUKPBABZCCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124334 SCANS=21898 50.463051 2258.0 59.827648 2163.0 63.592682 2425.0 65.998077 17037.0 82.654228 2344.0 83.95298 1991.0 86.2323 2172.0 88.866028 2425.0 104.278923 2595.0 110.0383 2304.0 111.790367 2314.0 116.210167 2345.0 126.055977 9827.0 136.194748 2328.0 147.963364 2886.0 181.043457 2504.0 185.384445 2690.0 201.291672 2702.0 204.109848 2515.0 452.046814 2929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124335 PEPMASS=393.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrroline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C22H19ClN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,27H,10-11H2,1H3 INCHIAUX=IVZCZPYIWWMUIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124335 SCANS=21899 58.02948 18683.0 68.995567 15635.0 69.034058 3789.0 83.013786 21088.0 86.024651 103599.0 92.995689 16143.0 98.024696 12705.0 111.000687 3317.0 112.003883 7104.0 116.050667 15696.0 118.992683 17577.0 125.014771 3773.0 130.066101 5334.0 130.186569 3319.0 130.992508 15880.0 135.000763 20849.0 137.016388 205453.0 138.019043 3931.0 142.992294 4019.0 143.050461 29611.0 146.988129 7134.0 147.044968 41320.0 150.995392 25012.0 151.032059 169101.0 153.011169 17403.0 157.07695 6803.0 158.987305 3618.0 159.092758 21687.0 161.016678 15787.0 163.032394 6879.0 164.003571 884262.0 165.011292 734024.0 167.027267 19326.0 168.990204 6773.0 169.005905 4765.0 169.077209 24869.0 177.011429 17278.0 178.990875 33691.0 179.027008 756233.0 180.022278 76545.0 180.989792 5398.0 181.00618 141616.0 183.056274 5243.0 185.071564 24577.0 187.537033 3763.0 189.01152 15468.0 189.05661 4538.0 190.990799 23537.0 191.246475 3933.0 191.998413 70640.0 192.989395 48742.0 193.006256 5119.0 201.103882 7355.0 206.014771 17394.0 207.022034 312368.0 208.01712 67896.0 208.823669 17587.0 209.000885 15902.0 216.988861 5920.0 220.017105 14477.0 221.025131 30037.0 222.032776 61579.0 223.01712 26863.0 229.098465 15906.0 232.017883 18228.0 233.001526 18670.0 233.995239 295371.0 235.005249 4276.0 236.013474 3695.0 242.986786 44224.0 248.011978 27236.0 250.027603 166501.0 250.055206 7145.0 254.985138 34133.0 266.988098 4851.0 281.009674 66912.0 303.220062 4125.0 323.097443 18065.0 323.980347 4600.0 332.97995 4757.0 351.091309 38669.0 372.985626 4857.0 378.07782 106555.0 378.128174 6354.0 391.060486 4045.0 392.978821 217587.0 393.101593 8802251.0 395.159576 4237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124336 PEPMASS=395.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrroline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C22H19ClN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,27H,10-11H2,1H3 INCHIAUX=IVZCZPYIWWMUIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124336 SCANS=21900 70.896423 5200.0 73.955582 5687.0 77.039383 7300.0 89.038887 7687.0 91.054382 126813.0 92.381477 5988.0 95.049057 5257.0 102.046547 47680.0 103.054268 360095.0 104.049332 10502.0 115.054321 309608.0 116.049408 28790.0 116.062286 22611.0 117.05806 79450.0 117.069969 1773199.0 118.065468 73958.0 127.053848 39950.0 128.049438 76543.0 128.061951 53851.0 129.058197 8144.0 130.065308 31061.0 131.048492 9719.0 137.015411 237190.0 142.065628 31737.0 143.073196 1056932.0 143.633972 10226.0 144.080872 28619338.0 144.530258 20055.0 145.06488 192887.0 146.060364 61750.0 155.060165 168167.0 160.07608 10853.0 161.108124 13149.0 165.010223 1134502.0 169.074661 9590.0 206.036438 7713.0 207.02066 523689.0 208.515488 16593.0 225.031296 19812.0 234.03244 12517.0 252.041992 332241.0 265.096466 109589.0 307.065735 7230.0 308.086212 5849.0 333.077087 7293.0 334.087128 47603.0 335.094604 69606.0 343.461151 6361.0 350.092255 8502.0 353.103455 65062.0 367.119568 13066.0 377.105133 281326.0 395.115295 880697.0 395.256104 24120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124337 PEPMASS=417.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-acetyl-2-(4-chlorophenyl)-4-hydroxy-1-(2-indol-3-ylethyl)-5-oxo-3-pyrroline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(Cl)cc1 INCHI=InChI=1S/C22H19ClN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,20,24,27H,10-11H2,1H3 INCHIAUX=IVZCZPYIWWMUIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124337 SCANS=21901 60.537369 2725.0 60.659592 2741.0 79.29039 2911.0 92.376846 4412.0 95.049263 2831.0 119.08535 32222.0 120.088676 18597.0 130.065125 4764.0 139.281509 2739.0 144.080185 19280.0 148.075241 2825.0 231.886002 2967.0 272.973083 4023.0 274.02417 15952.0 305.866974 3099.0 395.662079 3172.0 417.097382 2693661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124338 PEPMASS=461.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]chromen-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 INCHIAUX=GAMYVSCDDLXAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124338 SCANS=21902 68.14949 3130.0 87.170357 3702.0 89.137878 3231.0 92.371277 4212.0 120.890457 3412.0 132.02243 3918.0 151.003494 6708.0 157.642593 4087.0 163.580566 3365.0 210.904907 4960.0 227.035919 6757.0 238.900558 18562.0 239.034851 4870.0 255.03035 2613059.0 256.036865 27290.0 256.911621 20636.0 268.038391 43376.0 269.045868 172012.0 281.045837 16970.0 283.025238 2614635.0 284.032837 335933.0 285.040802 73573.0 297.040771 531658.0 298.048645 323511.0 299.056396 144718.0 313.03595 127247.0 324.898804 12965.0 326.041687 5530.0 327.052399 18087.0 446.085754 286078.0 461.109741 3269924.0 467.786011 3875.0 744.41156 3733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124339 PEPMASS=463.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]chromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 INCHIAUX=GAMYVSCDDLXAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124339 SCANS=21903 54.159679 3397.0 66.740753 4230.0 69.034317 5285.0 73.249817 3596.0 85.028648 5968.0 93.102654 3728.0 94.69709 3753.0 103.725998 4146.0 118.651604 5266.0 119.310707 3817.0 149.059769 15728.0 149.945404 4064.0 153.018387 49815.0 154.6297 3521.0 175.038696 4530.0 190.294098 4160.0 229.049103 30643.0 232.884933 4089.0 245.081924 5039.0 257.043579 14353.0 258.05188 1846092.0 269.042084 8760.0 273.07724 8859.0 283.062439 4776.0 284.794128 5733.0 286.046692 6107086.0 287.306671 6940.0 299.717102 9094.0 300.059692 4670.0 301.070068 9488634.0 302.430634 8319.0 463.122375 147359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124340 PEPMASS=485.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]chromen-4-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 INCHIAUX=GAMYVSCDDLXAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124340 SCANS=21904 52.74807 2678.0 53.859989 2517.0 58.058578 2484.0 63.85136 2792.0 83.431229 2870.0 99.073509 2538.0 119.602531 2552.0 122.833923 2692.0 130.999039 2762.0 291.641418 3022.0 342.560425 2733.0 376.069855 2587.0 470.091522 5539.0 485.111969 1939882.0 501.439301 3038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124341 PEPMASS=923.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)( 2H-3,4,5,6-tetrahydropyran-2-yloxy)]chromen-4-one CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3 INCHIAUX=GAMYVSCDDLXAQW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124341 SCANS=21905 64.555496 3857.0 74.625 4961.0 82.396217 6139.0 87.205521 3936.0 130.021271 3938.0 144.886444 4339.0 148.062103 3859.0 174.498123 4587.0 207.483994 27318.0 232.959366 3686.0 255.030045 366167.0 268.038513 4703.0 269.045349 18603.0 283.024994 325693.0 284.03241 47056.0 285.041656 9625.0 297.040527 63325.0 298.048004 38816.0 299.055084 16183.0 303.414032 7782.0 303.448242 6597.0 310.34317 4692.0 313.036896 19924.0 384.169281 3757.0 446.083252 32313.0 461.109222 706539.0 698.745911 4664.0 730.437866 4441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124342 PEPMASS=419.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gardenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC INCHI=InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3 INCHIAUX=MQBFFYQCZCKSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124342 SCANS=21906 55.018269 14705.0 82.381393 3243.0 83.013046 3926.0 85.028397 20639.0 113.023392 44368.0 131.049408 24238.0 132.056961 6287.0 133.064316 4160.0 135.04335 4835.0 136.17775 3450.0 141.018417 4309.0 151.002655 5384.0 151.320099 4435.0 159.043564 14663.0 161.058594 6086.0 162.067535 13819.0 163.039047 11658.0 165.017426 5322.0 166.024933 4637.0 167.033966 26577.0 169.013123 294709.0 177.054871 28851.0 178.062485 166159.0 178.996796 3958.0 183.027954 12199.0 185.059677 4754.0 192.077637 29320.0 193.085922 170016.0 195.029343 24381.0 195.065048 104725.0 197.007965 289268.0 201.05574 4828.0 203.070526 5695.0 211.023621 21284.0 212.031357 15181.0 215.018402 218065.0 215.068192 26699.0 219.064789 12269.0 227.052902 34192.0 230.040298 12218.0 231.064529 5660.0 233.044098 3477.0 234.08873 5387.0 245.080765 4275.0 247.060699 14445.0 253.048553 5115.0 254.056168 4974.0 255.064316 16853.0 257.045013 5064.0 258.051117 4576.0 259.060944 28008.0 261.076599 12400.0 267.065582 4157.0 269.081207 6446.0 270.049347 5681.0 271.059814 12917.0 272.067627 17721.0 273.074951 5555.0 274.08371 27616.0 275.054016 24130.0 281.044647 7094.0 282.020813 4196.0 282.050873 26793.0 283.058685 13027.0 284.066772 13906.0 285.038971 17409.0 285.073364 6795.0 287.053467 6138.0 288.063171 5885.0 289.069672 14043.0 290.077576 19256.0 295.060455 4299.0 296.067108 12951.0 297.038605 15749.0 297.076111 14685.0 298.046783 7700.0 299.054657 67585.0 300.024261 4001.0 300.062164 94623.0 302.041107 5802.0 303.049438 13663.0 309.040863 10896.0 310.046753 96571.0 311.054352 16349.0 312.062042 13751.0 313.033508 29463.0 313.070618 22552.0 314.040192 6194.0 314.077637 5630.0 315.049988 23745.0 315.086273 20413.0 316.020294 4740.0 318.072266 5887.0 325.032898 55727.0 325.071045 24313.0 326.042114 13217.0 327.049316 77562.0 327.090454 4534.0 328.057343 289393.0 329.065216 6909.0 329.102509 16027.0 330.036041 7906.0 330.109497 15078.0 331.044403 60521.0 331.083527 5644.0 332.089508 5139.0 337.033112 14236.0 338.040924 49472.0 339.050751 4811.0 340.056274 4879.0 341.02771 83734.0 341.066681 6249.0 342.032928 5721.0 342.073486 18350.0 343.043701 184213.0 343.082825 60103.0 344.052643 5031.0 345.060669 59919.0 346.06781 176670.0 352.054871 4155.0 353.067261 5065.0 355.044617 106788.0 356.052368 174539.0 356.101349 7310.0 357.055023 6500.0 357.099274 33045.0 358.069611 6261.0 358.106537 33415.0 359.038757 257873.0 360.041779 28899.0 360.085846 14334.0 361.091095 134029.0 369.099426 5613.0 370.067932 7617.0 371.075745 524270.0 373.048401 102217.0 373.093994 42129.0 374.063385 87537.0 375.107452 16048.0 385.091064 61921.0 386.09848 18953.0 388.081299 7768.0 389.086334 1019619.0 403.100464 38704.0 404.109467 58202.0 419.133179 3256213.0 421.367096 4041.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124343 PEPMASS=441.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gardenin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC INCHI=InChI=1S/C21H22O9/c1-24-13-7-10(8-14(25-2)17(13)26-3)12-9-11(22)15-16(23)19(27-4)21(29-6)20(28-5)18(15)30-12/h7-9,23H,1-6H3 INCHIAUX=MQBFFYQCZCKSBX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124343 SCANS=21907 71.079842 2313.0 92.376801 2510.0 127.371902 2217.0 130.054779 2631.0 144.622513 2586.0 153.782928 2372.0 160.910614 2463.0 185.354721 2970.0 346.924652 2591.0 370.548401 2974.0 411.068481 11495.0 425.08197 2849.0 426.087738 98888.0 441.114838 967168.0 482.13974 18585.0 489.179626 3545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124344 PEPMASS=393.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(Br)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CDUCRMFPDRPDIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124344 SCANS=21908 59.25275 2600.0 62.17572 2729.0 65.033287 2719.0 66.1353 3588.0 84.985687 7273.0 88.366364 3221.0 104.04908 14377.0 105.057472 25799.0 107.024147 3344.0 108.05558 5718.0 111.042519 3753.0 123.067223 3984.0 124.049881 6859.0 133.052155 68122.0 137.045395 49692.0 139.991501 26344.0 140.028244 4770.0 148.854858 2929.0 149.045502 79023.0 150.053391 100256.0 150.995392 22707.0 151.061279 205432.0 152.027435 12507.0 153.022247 3940.0 154.006699 3934.0 159.168411 3226.0 161.045715 14262.0 162.053513 51832.0 163.061157 84582.0 165.023483 3735.0 168.022217 64978.0 170.038437 5377.0 177.022293 6713.0 179.055267 4682.0 181.017593 876521.0 181.959671 3564.0 182.025696 17948.0 183.032928 6939.0 183.975159 53375.0 194.027634 3306.0 195.033279 2453067.0 209.050919 4000.0 209.954483 3785.0 213.044556 19023.0 222.043869 13932.0 223.028061 2871100.0 236.060074 21689.0 237.043045 4750.0 375.985626 5185.0 393.995758 158065.0 515.86322 3093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124345 PEPMASS=391.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(Br)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CDUCRMFPDRPDIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124345 SCANS=21909 57.97522 78799.0 64.839111 2993.0 65.014328 10391.0 65.99823 18789.0 66.009644 2803.0 66.748047 3021.0 67.963387 3053.0 78.918747 349665.0 79.024902 4336.0 79.029984 83570.0 82.40477 3708.0 88.936447 3222.0 92.025429 13530.0 92.384232 3728.0 95.47538 3043.0 104.292831 4337.0 105.435158 2978.0 106.041077 36991.0 108.270203 2863.0 122.036133 20773.0 122.989723 12405.0 124.981392 3542.0 125.017792 15764.0 130.958572 3074.0 134.006577 3645.0 134.023468 54914.0 135.031769 11179.0 136.219208 4106.0 137.005295 11336.0 137.046692 15959.0 138.01326 188873.0 147.031311 41570.0 149.046951 522319.0 150.013626 4271.0 151.992844 3096.0 152.015213 4946.0 152.028625 62779.0 155.1409 2952.0 160.038437 6164.0 162.001755 88345.0 162.054672 5410.0 164.057785 27154.0 165.041901 38505.0 165.995941 13628.0 177.995972 17163.0 178.985184 6858.0 179.003418 293419.0 180.011337 1204883.0 181.019135 1206807.0 186.922409 5899.0 193.018936 74398.0 194.956146 15631.0 195.034683 215043.0 204.051758 4697.0 208.948044 71312.0 213.934372 20528.0 221.013992 112805.0 223.049805 19444.0 238.073288 6915.0 240.478012 3309.0 241.928268 199711.0 259.97052 7136.0 274.993927 21041.0 301.969543 4381.0 302.975372 5324.0 317.999786 300371.0 333.978424 5855.0 348.975677 6586.0 378.122925 3421.0 391.503143 3277.0 391.982574 710943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124346 PEPMASS=415.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2cccc(Br)c2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-3-8(15)5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=CDUCRMFPDRPDIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124346 SCANS=21910 60.535061 2776.0 69.720642 2917.0 73.952713 2697.0 82.538689 3218.0 119.048622 14383.0 126.454033 2828.0 151.061386 6302.0 173.044601 9117.0 181.01741 4062.0 183.031723 3051.0 195.033768 31442.0 196.035645 13563.0 197.030365 3816.0 204.007141 63801.0 215.434662 3243.0 223.0289 3997.0 245.00975 11882.0 257.001038 18430.0 258.005157 2869.0 258.994934 4807.0 275.01236 11024.0 277.007599 5133.0 415.468933 73379.0 415.977539 2894956.0 416.469299 4373.0 427.480408 3556.0 756.29718 3784.0 804.076416 3335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124347 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST077127 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(CO)cc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21 INCHI=InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2 INCHIAUX=KIZBWUUJNJEYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124347 SCANS=21911 52.949219 2714.0 59.013329 5293.0 71.013641 23952.0 75.008476 16971.0 85.029251 4627.0 87.007988 3752.0 101.024399 37656.0 113.024384 27599.0 115.003632 4746.0 118.658012 3005.0 122.58461 3001.0 161.024933 11182.0 165.039612 23310.0 167.050476 5855.0 170.290497 3370.0 175.024673 33035.0 181.066116 7339.0 182.03746 3766.0 183.044785 65809.0 193.066238 16330.0 195.044174 33048.0 196.052887 17022.0 197.060165 21762.0 203.051132 6058.0 207.043533 3726.0 208.053101 46468.0 209.060532 35073.0 211.039429 46915.0 211.075958 6741.0 213.054764 28223.0 215.035568 5048.0 219.045349 35314.0 221.06073 17901.0 223.039932 79330.0 224.048096 38878.0 225.055618 78908.0 226.026642 27138.0 227.034561 6564.0 227.072159 13562.0 229.051163 15613.0 231.044601 4629.0 235.039337 19842.0 236.048431 22161.0 237.055695 65593.0 239.034851 167334.0 240.042801 1108659.0 241.050797 123369.0 242.023712 3483.0 243.029739 16888.0 247.039871 36370.0 248.048218 4734.0 249.05513 13759.0 251.035858 15141.0 252.043777 13887.0 253.050797 105321.0 254.058884 68567.0 255.035049 7782.0 255.066284 175598.0 263.03717 4041.0 264.041687 4596.0 265.050659 230046.0 267.031342 6191.0 267.06662 28615.0 268.037781 103945.0 269.045654 3231303.0 270.05304 6249.0 271.060699 6265.0 275.036652 5497.0 276.042206 4593.0 277.051056 14526.0 279.066528 12255.0 281.0448 4832.0 282.019592 6656.0 282.053101 151854.0 283.061157 78191.0 293.045532 461113.0 305.044159 15994.0 307.06131 5369.0 311.056 78520.0 323.055908 20836.0 335.055023 11614.0 431.097168 17669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124348 PEPMASS=455.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST077127 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(CO)cc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21 INCHI=InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2 INCHIAUX=KIZBWUUJNJEYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124348 SCANS=21912 53.039009 4772.0 56.113731 2553.0 57.033901 6769.0 61.028839 12669.0 69.033882 55609.0 73.028503 4638.0 81.033867 20448.0 85.028633 47915.0 87.04406 4433.0 97.028557 20898.0 106.296021 3012.0 109.028053 4180.0 116.976151 3013.0 125.376961 3356.0 185.041916 402554.0 210.339355 3859.0 226.068298 3506.0 247.036758 18367.0 275.031372 4175.0 293.041595 459781.0 329.050598 16609.0 334.066833 4909.0 347.056915 10727.0 374.042236 2892.0 389.910828 3188.0 455.094299 2404071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124349 PEPMASS=863.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST077127 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2cc(CO)cc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21 INCHI=InChI=1S/C21H20O10/c22-6-8-4-10-14(11(24)5-8)18(27)15-9(16(10)25)2-1-3-12(15)30-21-20(29)19(28)17(26)13(7-23)31-21/h1-5,13,17,19-24,26,28-29H,6-7H2 INCHIAUX=KIZBWUUJNJEYCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124349 SCANS=21913 85.929359 3431.0 95.084618 3576.0 101.024544 6509.0 104.910431 4312.0 113.024597 7072.0 165.040527 7201.0 183.045197 4717.0 209.059967 4103.0 209.692062 9095.0 211.039612 6033.0 223.04071 16919.0 225.055389 9335.0 237.054596 5285.0 239.034744 23090.0 240.042816 249075.0 241.050034 21982.0 247.041641 4495.0 253.050095 24309.0 254.058578 14759.0 255.066742 20179.0 265.050598 56663.0 268.037079 16354.0 269.045685 1041429.0 282.052979 26446.0 283.061768 22813.0 293.045471 92756.0 293.881622 4159.0 311.056091 66262.0 431.096863 8605.0 539.920837 4306.0 846.976746 3821.0 859.613525 3836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124350 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(4-fluorophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydrox y-1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2ccc(F)cc2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25FN2O4/c38-24-20-18-23(19-21-24)30(31-35(42)28-16-9-15-26(33(28)39-36(31)43)22-10-3-1-4-11-22)32-34(41)27-14-7-8-17-29(27)40(37(32)44)25-12-5-2-6-13-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=BFWHDZSPQLUGPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124350 SCANS=21914 53.039028 4971.0 53.509338 3278.0 57.070461 14915.0 60.73872 3429.0 65.039001 4578.0 72.197144 4074.0 83.049339 35221.0 85.974953 3192.0 88.227577 3843.0 89.03862 8272.0 90.976624 4478.0 97.407181 3511.0 115.055183 3426.0 116.049362 35748.0 121.044884 5971.0 132.044754 4210.0 134.06041 4456.0 144.044662 15294.0 147.11676 5194.0 149.039429 22995.0 158.016586 5021.0 162.054886 399238.0 167.073334 6976.0 168.080765 150459.0 170.0961 20388.0 180.080917 13909.0 195.068359 4560.0 196.075653 1172012.0 204.081055 8225.0 210.091873 46627.0 220.07637 4289.0 238.085983 6240149.0 248.070374 21877.0 250.06633 3786.0 276.116089 7303.0 287.881714 3636.0 298.101562 19395.0 298.134521 3888.0 316.112457 6418.0 324.102081 48310.0 337.021576 7735.0 337.199127 3650.0 344.107971 178006.0 393.087006 3786.0 513.828613 3896.0 525.178162 30629.0 581.252014 83190.0 602.703369 4422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124351 PEPMASS=603.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(4-fluorophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydrox y-1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2ccc(F)cc2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25FN2O4/c38-24-20-18-23(19-21-24)30(31-35(42)28-16-9-15-26(33(28)39-36(31)43)22-10-3-1-4-11-22)32-34(41)27-14-7-8-17-29(27)40(37(32)44)25-12-5-2-6-13-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=BFWHDZSPQLUGPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124351 SCANS=21915 104.312973 3636.0 118.682137 3322.0 180.131851 2865.0 208.952637 2849.0 214.023087 3575.0 260.068054 1436257.0 278.078888 5907.0 301.09433 66292.0 317.882294 3372.0 366.089081 31191.0 407.119659 3873.0 603.169495 4560.0 603.40564 3184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124352 PEPMASS=579.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[(4-fluorophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydrox y-1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2ccc(F)cc2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25FN2O4/c38-24-20-18-23(19-21-24)30(31-35(42)28-16-9-15-26(33(28)39-36(31)43)22-10-3-1-4-11-22)32-34(41)27-14-7-8-17-29(27)40(37(32)44)25-12-5-2-6-13-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=BFWHDZSPQLUGPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124352 SCANS=21916 82.442047 5019.0 87.938072 2793.0 88.444893 2749.0 92.425797 4054.0 93.034409 21335.0 94.809097 2776.0 97.16568 2730.0 102.956947 22756.0 104.340317 2930.0 112.985817 16485.0 116.050629 56748.0 116.0597 4463.0 117.551247 3199.0 118.71463 3089.0 142.029663 29037.0 158.064575 2787.0 160.040543 53671.0 192.081955 36004.0 192.987732 3539.0 194.060501 3819.0 232.98674 3263.0 236.071838 1616340.0 238.835632 5167.0 238.931686 4869.0 306.823517 4399.0 306.918884 12212.0 326.095184 2900.0 331.302643 3740.0 370.563721 3299.0 452.979431 3378.0 558.971008 4657.0 578.973389 53295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124353 PEPMASS=350.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=VRIPABPTSRWHBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124353 SCANS=21917 54.392052 2452.0 57.045212 3255.0 84.959824 3311.0 84.985809 5739.0 98.176498 2642.0 104.04911 4280.0 105.057388 11396.0 108.055313 5400.0 117.305199 3051.0 125.015938 4249.0 133.052078 37768.0 137.045776 39282.0 138.010818 3674.0 138.098099 2830.0 139.991119 15410.0 140.02623 66329.0 141.100006 2759.0 149.045959 42665.0 150.053696 64489.0 150.99617 10172.0 151.018204 15749.0 151.06134 132257.0 154.005783 3597.0 161.045288 3845.0 162.053772 29772.0 163.061264 51168.0 166.005524 5909.0 168.022156 26441.0 174.361786 3271.0 177.023254 3629.0 181.0177 398261.0 182.025131 10081.0 183.033264 6139.0 186.033005 4056.0 195.033432 1039562.0 213.044388 10825.0 222.043793 6399.0 223.028229 1132298.0 236.059692 12852.0 290.340759 2482.0 332.035919 3489.0 350.045319 40530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124354 PEPMASS=348.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=VRIPABPTSRWHBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124354 SCANS=21918 57.975239 20384.0 65.331947 2404.0 65.998123 2334.0 79.0298 24421.0 106.04084 4433.0 116.721497 2418.0 118.292923 2436.0 122.036118 3850.0 125.017906 2898.0 134.023117 17315.0 137.046555 2400.0 138.013336 41006.0 147.03125 9417.0 149.046997 171944.0 151.006332 4548.0 152.028412 15458.0 162.002716 19481.0 164.998657 50388.0 165.041367 5464.0 169.984329 17869.0 179.003571 78146.0 180.011276 322456.0 181.019043 271245.0 193.01889 21388.0 195.034714 63700.0 197.978714 63863.0 221.013977 36578.0 231.044037 3954.0 259.025879 4144.0 266.962311 2941.0 274.050171 81626.0 348.032745 184331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124355 PEPMASS=372.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12ClN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=VRIPABPTSRWHBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124355 SCANS=21919 195.032883 3770.0 204.007294 31352.0 206.063477 2578.0 220.601349 2491.0 245.00885 4172.0 371.517517 11869.0 372.028656 2347935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124356 PEPMASS=347.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[d]1,3-dioxolan-5-yl)-4-(4-methoxyphenyl)-2-oxohydropyridine-3-carb onitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)nc(O)c2C#N)cc1 INCHI=InChI=1S/C20H14N2O4/c1-24-14-5-2-12(3-6-14)15-9-17(22-20(23)16(15)10-21)13-4-7-18-19(8-13)26-11-25-18/h2-9H,11H2,1H3,(H,22,23) INCHIAUX=RGYOJPRQLDKJGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124356 SCANS=21920 55.955101 2911.0 70.236687 2867.0 70.646027 3119.0 82.389076 2692.0 93.369186 2947.0 144.199677 2567.0 146.116455 3888.0 148.039139 7086.0 149.022629 3626.0 162.740479 2803.0 170.060196 11954.0 182.047302 46544.0 191.073547 3805.0 197.070526 3391.0 200.070404 15943.0 210.042419 15202.0 214.063004 3905.0 216.082199 4016.0 217.076859 6064.0 218.084137 55125.0 219.066193 7899.0 225.065964 130110.0 228.067749 19580.0 229.075775 12087.0 230.060333 5089.0 230.083664 5154.0 234.091995 23887.0 239.05957 28067.0 240.132843 3305.0 241.078339 5753.0 244.075134 12609.0 245.070892 19487.0 246.078003 171418.0 247.061783 3699.0 247.089401 4847.0 248.095108 6037.0 255.055664 5213.0 256.062531 35072.0 258.078918 37760.0 259.404114 3046.0 261.102051 111263.0 262.085693 19173.0 267.055267 5932.0 268.063324 7060.0 271.086517 140922.0 273.070648 4266.0 274.048737 2969.0 274.073303 190675.0 275.081055 17815.0 276.08905 86921.0 284.05719 24930.0 286.073425 30116.0 288.089539 14416.0 289.097046 274325.0 299.081268 99098.0 302.067535 33713.0 303.076447 13322.0 304.083984 1273429.0 314.068848 13994.0 317.091339 56766.0 319.107025 4316.0 329.092987 25276.0 330.12561 3574.0 331.070862 39896.0 332.078766 334273.0 347.102417 2149727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124357 PEPMASS=345.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[d]1,3-dioxolan-5-yl)-4-(4-methoxyphenyl)-2-oxohydropyridine-3-carb onitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)nc(O)c2C#N)cc1 INCHI=InChI=1S/C20H14N2O4/c1-24-14-5-2-12(3-6-14)15-9-17(22-20(23)16(15)10-21)13-4-7-18-19(8-13)26-11-25-18/h2-9H,11H2,1H3,(H,22,23) INCHIAUX=RGYOJPRQLDKJGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124357 SCANS=21921 120.997864 2448.0 130.992432 11900.0 136.205124 3652.0 142.030533 4337.0 157.964066 2578.0 192.989838 13630.0 209.034973 3713.0 210.074417 5649.0 232.052826 5950.0 245.073273 3003.0 246.080261 22275.0 259.063721 5741.0 272.059418 4422.0 273.066833 22664.0 274.075165 250141.0 275.058411 9947.0 275.126251 3055.0 280.983063 158890.0 300.053589 53193.0 300.99585 3007.0 301.061432 97357.0 302.069885 721641.0 304.98349 17263.0 315.078064 11849.0 316.086578 19508.0 317.092743 44950.0 324.990509 11465.0 328.049194 4931.0 329.05661 46774.0 330.06485 840164.0 344.988922 25471.0 345.088226 1121782.0 550.164001 2968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124358 PEPMASS=369.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-(2H-benzo[d]1,3-dioxolan-5-yl)-4-(4-methoxyphenyl)-2-oxohydropyridine-3-carb onitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)nc(O)c2C#N)cc1 INCHI=InChI=1S/C20H14N2O4/c1-24-14-5-2-12(3-6-14)15-9-17(22-20(23)16(15)10-21)13-4-7-18-19(8-13)26-11-25-18/h2-9H,11H2,1H3,(H,22,23) INCHIAUX=RGYOJPRQLDKJGK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124358 SCANS=21922 61.63377 2477.0 84.364967 2475.0 92.361366 3300.0 151.053741 2298.0 228.992355 2465.0 244.801239 2466.0 369.084381 996330.0 387.094788 3903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124359 PEPMASS=425.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dipterocarpol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C INCHI=InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1 INCHIAUX=NJICGAVMYWKCMW-GWJXCKMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124359 SCANS=21923 53.002628 4425.0 53.039051 13676.0 55.054699 75260.0 57.070339 76471.0 59.049839 4408.0 65.038879 16278.0 67.054581 259976.0 69.070213 298453.0 71.049461 6320.0 71.0858 41025.0 75.060112 3254.0 79.054497 147360.0 81.070099 438228.0 83.049347 15256.0 83.085693 131029.0 85.064919 5545.0 85.101219 6809.0 87.871132 3533.0 91.054291 94805.0 93.069939 332829.0 95.048958 8253.0 95.085541 647966.0 97.06472 15473.0 97.101219 70132.0 99.080368 20118.0 104.284241 3163.0 105.069817 201347.0 107.049149 3579.0 107.085411 479098.0 109.064522 14455.0 109.101089 529759.0 111.080223 26049.0 111.116638 41509.0 113.096413 4932.0 117.069702 22778.0 118.967293 14120.0 118.979729 14531.0 119.085411 229978.0 121.101067 353384.0 123.080307 26636.0 123.116676 198372.0 125.096184 25268.0 125.132156 5883.0 127.111343 14148.0 129.069519 6787.0 131.085388 53062.0 132.995483 13777.0 133.089417 7174.0 133.101028 213828.0 133.885788 3039.0 135.080185 46665.0 135.116714 228013.0 137.095963 17881.0 137.132492 57645.0 139.112 18681.0 142.077179 3910.0 142.98027 5522.0 143.085251 43899.0 144.996048 5661.0 145.101074 120834.0 147.116653 151205.0 149.095901 17947.0 149.132324 174673.0 151.111465 22419.0 151.147751 15265.0 153.127823 6047.0 155.085281 5299.0 156.093399 4567.0 157.100784 37914.0 158.109146 4693.0 159.116806 92693.0 161.096436 3440.0 161.132324 110191.0 163.111572 60132.0 163.148071 109718.0 163.864975 3443.0 165.127213 17155.0 165.163361 5174.0 169.101273 17454.0 171.11647 43348.0 172.123672 4535.0 173.13208 67885.0 175.111572 23215.0 175.147934 65970.0 176.985382 23004.0 177.127243 38772.0 177.163254 62595.0 179.143372 5695.0 179.179398 11887.0 183.117279 7801.0 185.13205 26481.0 187.14772 54585.0 189.126923 18603.0 189.16391 67587.0 191.000519 14599.0 191.142944 18631.0 191.179016 78316.0 193.194809 34943.0 197.132278 13410.0 199.148071 21818.0 201.128098 4602.0 201.163727 39493.0 203.144135 23456.0 203.179138 75310.0 205.158905 84708.0 205.194168 85680.0 207.174744 31128.0 207.210373 12748.0 211.1474 5688.0 213.163971 45739.0 215.179108 20523.0 217.158707 7234.0 217.194199 51844.0 219.174393 23665.0 219.210373 112589.0 221.189529 5540.0 227.17865 16767.0 229.193771 14549.0 231.17395 160578.0 231.211639 11975.0 233.189041 15519.0 233.227203 5073.0 239.179611 4802.0 241.194794 13553.0 243.172775 6313.0 243.209778 5020.0 245.189346 19329.0 245.225525 18473.0 247.242111 13165.0 253.194138 6421.0 255.211609 5242.0 257.188751 30596.0 257.220673 5750.0 259.20517 3765.0 259.239716 4214.0 261.256256 7874.0 269.221985 3752.0 271.205872 66071.0 271.240234 12397.0 273.221802 4665.0 273.253479 10332.0 281.227081 7338.0 285.221161 8132.0 285.256927 4219.0 287.237366 4795.0 287.272552 23367.0 295.241425 5592.0 297.255646 12023.0 299.23642 21803.0 299.272827 12759.0 311.271667 6142.0 313.250885 18752.0 313.289398 5553.0 315.267487 24001.0 323.271942 5523.0 329.28186 5354.0 337.285858 4718.0 339.303436 6057.0 343.195953 4486.0 343.298859 6609.0 351.305176 5034.0 355.298004 5342.0 361.202515 27623.0 363.507263 3779.0 369.314178 6429.0 379.216125 24152.0 407.367096 96948.0 425.208099 168943.0 425.37674 817795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124360 PEPMASS=443.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dipterocarpol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C INCHI=InChI=1S/C30H50O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-24,32H,9,11-19H2,1-8H3/t21-,22+,23+,24-,27+,28-,29-,30+/m1/s1 INCHIAUX=NJICGAVMYWKCMW-GWJXCKMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124360 SCANS=21924 52.542591 2874.0 53.038952 2702.0 55.05463 26417.0 57.070271 11143.0 67.054619 91680.0 69.070198 69716.0 71.04953 10102.0 71.085693 2976.0 79.054489 21081.0 80.677193 2340.0 81.070129 99825.0 81.317253 2792.0 83.085777 22305.0 91.054222 23004.0 93.069939 61252.0 95.049133 3128.0 95.078529 4611.0 95.085533 137166.0 97.100777 3822.0 105.069656 38966.0 107.08548 82202.0 109.064774 3447.0 109.101112 229820.0 111.116173 4033.0 113.095497 3500.0 117.069893 3064.0 118.652458 3075.0 119.085548 51482.0 121.101013 70705.0 123.116783 30890.0 127.111549 26265.0 131.085571 5547.0 133.101135 42825.0 135.116913 47229.0 137.132355 15723.0 142.939072 4470.0 143.085892 3248.0 145.101181 21102.0 147.116623 41406.0 149.132309 39634.0 151.146408 2591.0 157.100189 3629.0 159.116684 21560.0 161.132401 28626.0 163.147949 13213.0 173.132309 6104.0 175.148392 21640.0 177.16391 36838.0 187.147461 5125.0 189.163727 25100.0 191.17923 30855.0 199.148529 3261.0 201.16304 11533.0 203.179428 39492.0 205.194305 18890.0 215.179092 5938.0 217.194763 14139.0 227.177322 3751.0 229.194595 4494.0 231.210114 6195.0 233.189301 3377.0 257.225647 4256.0 269.224579 3590.0 297.257172 4372.0 299.27243 31568.0 313.288605 4462.0 325.288208 14658.0 357.222443 5299.0 407.36673 54012.0 425.378601 33008.0 443.205505 55887.0 443.390289 38537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124361 PEPMASS=255.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Ethyl-2'-deoxyuridine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17) INCHIAUX=XACKNLSZYYIACO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124361 SCANS=21925 51.0457 1918.0 73.963676 2367.0 75.63044 2357.0 78.958649 2584.0 81.854431 2129.0 82.406776 2368.0 118.669182 3339.0 139.051285 10514.0 143.071182 2166.0 158.134903 2258.0 158.951706 4594.0 165.066589 14936.0 186.928955 5257.0 209.986816 4739.0 213.332733 2208.0 218.91774 2196.0 254.90683 19032.0 254.937454 3899.0 255.098816 224560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124362 PEPMASS=301.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Ethyl-2'-deoxyuridine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17) INCHIAUX=XACKNLSZYYIACO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124362 SCANS=21926 60.231689 1929.0 66.646408 2032.0 82.410767 3428.0 91.245918 2334.0 104.30291 2924.0 109.789917 2289.0 134.030319 2196.0 136.23555 2449.0 136.93248 12911.0 139.051636 4441.0 159.641052 2184.0 164.927139 16487.0 165.068039 2610.0 174.9561 3559.0 214.914688 14429.0 232.92485 16100.0 254.90773 8909.0 255.098907 336313.0 264.656952 2644.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124363 PEPMASS=279.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Ethyl-2'-deoxyuridine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C11H16N2O5/c1-2-6-4-13(11(17)12-10(6)16)9-3-7(15)8(5-14)18-9/h4,7-9,14-15H,2-3,5H2,1H3,(H,12,16,17) INCHIAUX=XACKNLSZYYIACO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124363 SCANS=21927 56.96521 12673.0 60.957981 2595.0 73.944191 2851.0 84.960052 2942.0 104.276619 3338.0 107.662277 2311.0 139.036789 28519.0 143.99501 9864.0 149.0233 5319.0 163.047714 380609.0 181.058228 3470.0 213.949921 4705.0 215.033432 38596.0 219.055984 10336.0 233.044983 25380.0 237.035034 2980.0 238.049606 9671.0 251.080368 2635.0 256.022247 19248.0 256.054718 3475.0 279.026184 24567.0 279.094849 987507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124364 PEPMASS=455.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Amethopterin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) INCHIAUX=FBOZXECLQNJBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124364 SCANS=21928 50.23634 2733.0 50.463081 2827.0 51.023762 3651.0 79.054527 36983.0 82.065117 5628.0 104.284576 4763.0 105.983658 3886.0 106.039612 22520.0 106.064789 39701.0 108.055237 6887.0 121.050987 30578.0 133.050735 272046.0 134.059875 2519546.0 135.054764 5960.0 135.066269 26789.0 146.045578 4824.0 148.061539 83823.0 149.069473 8369.0 150.077423 7608.0 150.728729 3299.0 158.045624 6425.0 159.053635 15018.0 160.047913 5881.0 160.061462 109873.0 163.072281 8284.0 175.072464 4447794.0 176.0802 593022.0 177.088028 218109.0 179.067764 7198.0 308.124695 3402274.0 326.13443 27414.0 437.164276 4218.0 455.17807 361889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124365 PEPMASS=453.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Amethopterin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) INCHIAUX=FBOZXECLQNJBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124365 SCANS=21929 65.355911 2881.0 73.956833 2722.0 84.045052 5836.0 90.102692 3032.0 92.382652 2850.0 104.292374 3201.0 106.066116 27600.0 112.985123 13574.0 119.036163 9779.0 120.045128 18184.0 128.034943 12626.0 132.043976 49682.0 133.051697 11596.0 134.023438 29299.0 136.217621 2837.0 136.681946 2995.0 146.046936 4145.0 149.048172 12617.0 149.071564 45788.0 150.05545 33973.0 157.038925 16899.0 161.071777 27918.0 162.079346 3025.0 164.033737 6328.0 173.05748 16221.0 174.065536 102793.0 175.072998 16230.0 175.08786 5949.0 189.103394 5593.0 191.118835 73051.0 206.055679 37838.0 212.669601 2578.0 217.097794 24639.0 234.101471 3529.0 235.108276 37062.0 238.10997 21768.0 280.131134 3582.0 281.116302 4864.0 282.09967 11139.0 318.05896 2875.0 324.12085 108245.0 409.174988 24885.0 435.154083 23802.0 453.163757 372293.0 693.455017 2447.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124366 PEPMASS=228.093 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Amethopterin CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27) INCHIAUX=FBOZXECLQNJBKD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124366 SCANS=21930 53.039021 2659.0 55.93491 16843.0 56.0499 12093.0 57.070332 3018.0 60.044781 2893.0 71.085548 2201.0 72.937424 4132.0 78.046738 5576.0 79.054688 3085.0 83.166122 2360.0 84.044579 157036.0 85.361633 2520.0 90.947838 5041.0 101.018112 2254.0 102.055077 52538.0 104.049263 15579.0 105.057243 37422.0 105.934723 4154.0 123.945229 4884.0 128.950394 4935.0 130.049774 60357.0 132.044342 69752.0 132.054901 4912.0 132.553314 3562.0 133.052094 77223.0 134.059998 83386.0 135.94458 2550.0 137.047028 97498.0 140.568939 23252.0 146.960693 3510.0 148.060303 75773.0 151.062454 2955.0 153.487457 2839.0 154.566238 1089186.0 155.067688 94440.0 163.940567 17398.0 175.072433 152666.0 176.080322 324318.0 177.087723 20577.0 181.950287 9789.0 183.599548 2458.0 186.956284 8784.0 228.231705 47792.0 308.124817 74545.0 309.12796 8990.0 326.133698 24623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124367 PEPMASS=383.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-butoxyphenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1 INCHI=InChI=1S/C20H18N2O6/c1-2-3-11-27-15-9-7-13(8-10-15)18-16(20(24)28-21-18)12-14-5-4-6-17(19(14)23)22(25)26/h4-10,12,23H,2-3,11H2,1H3/b16-12- INCHIAUX=NPDNREXJGARUMP-VBKFSLOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124367 SCANS=21931 53.002701 3374.0 55.01836 9903.0 56.337391 2678.0 57.070309 23319.0 65.039001 43740.0 66.735733 2655.0 68.997566 9935.0 69.033951 4219.0 71.013123 12635.0 79.018066 3870.0 90.416542 2603.0 94.807426 2572.0 109.028862 5240.0 111.044167 22506.0 116.946617 2469.0 121.028427 1469508.0 123.091347 3014.0 143.754211 2749.0 177.090881 823188.0 206.210892 2876.0 278.48938 2790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124368 PEPMASS=381.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(4-butoxyphenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1 INCHI=InChI=1S/C20H18N2O6/c1-2-3-11-27-15-9-7-13(8-10-15)18-16(20(24)28-21-18)12-14-5-4-6-17(19(14)23)22(25)26/h4-10,12,23H,2-3,11H2,1H3/b16-12- INCHIAUX=NPDNREXJGARUMP-VBKFSLOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124368 SCANS=21932 56.640789 3011.0 65.998047 19376.0 68.423233 2909.0 71.998558 3015.0 78.714684 2974.0 82.144012 3109.0 85.063942 3183.0 86.201942 2842.0 90.034752 11706.0 92.391579 3970.0 102.034851 30563.0 103.029991 6775.0 104.026314 3279.0 104.301407 3113.0 106.029404 3608.0 108.258957 2757.0 118.02977 661655.0 118.670227 4247.0 118.991791 3161.0 123.773888 3074.0 129.021637 7209.0 130.02948 6200.0 132.021454 20716.0 146.024567 398281.0 147.019653 4477.0 162.004532 6526.0 162.019379 135351.0 176.022568 3965673.0 177.029892 4721.0 178.014282 17870.0 185.418732 3345.0 205.054047 5867.0 233.048508 6405.0 236.033722 4634.0 237.042542 4727.0 253.037003 4613.0 264.031281 4744.0 265.038513 4794.0 266.983673 3482.0 268.05011 6368.0 279.041351 21396.0 280.023163 4608.0 295.037598 3856.0 296.04306 31895.0 307.03476 24572.0 315.220642 3244.0 323.031586 14590.0 324.039001 40051.0 353.114075 241394.0 360.975983 3897.0 381.109558 2364089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124369 PEPMASS=405.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(4-butoxyphenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1 INCHI=InChI=1S/C20H18N2O6/c1-2-3-11-27-15-9-7-13(8-10-15)18-16(20(24)28-21-18)12-14-5-4-6-17(19(14)23)22(25)26/h4-10,12,23H,2-3,11H2,1H3/b16-12- INCHIAUX=NPDNREXJGARUMP-VBKFSLOCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124369 SCANS=21933 56.833939 2337.0 59.92918 2233.0 66.735847 2419.0 80.947906 4849.0 92.366226 2681.0 103.558571 2234.0 118.644699 3171.0 121.028137 10704.0 177.090363 4275.0 185.379105 2689.0 210.730057 3039.0 294.458801 2298.0 309.529297 2452.0 405.105438 39928.0 405.164581 4740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124370 PEPMASS=544.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H25BrClNO5/c1-4-34-21-12-16(9-18(27)25(21)31)23-22(26(32)33-3)13(2)29-19-10-15(11-20(30)24(19)23)14-5-7-17(28)8-6-14/h5-9,12,15,23,29,31H,4,10-11H2,1-3H3 INCHIAUX=QFFUMWYJDFGFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124370 SCANS=21934 78.918571 3957831.0 91.522903 3802.0 107.013481 4731.0 112.988243 3692.0 134.517395 4304.0 146.025101 21125.0 146.156693 3626.0 147.032715 21874.0 149.048203 46475.0 158.00148 4177.0 158.062057 3917.0 164.071732 143070.0 174.019806 14828.0 181.038391 29032.0 185.93222 650648.0 186.601471 3935.0 186.940018 416460.0 188.035309 6171.0 201.927612 13833.0 203.059448 7070.0 208.433777 7526.0 214.971512 174245.0 216.066483 286628.0 238.051849 7523.0 252.05986 23400.0 254.038132 108161.0 258.069366 55059.0 259.039795 26641.0 268.053711 109261.0 269.063751 3752.0 270.068848 53765.0 272.048035 44778.0 284.049316 5968.0 286.064392 4074.0 296.049011 26903.0 298.028015 30964.0 300.079468 14374.0 313.050934 128079.0 326.058777 13651.0 328.074524 309871.0 332.084625 6261.0 347.071503 6684.0 348.078979 6009.0 361.052399 4349.0 374.059967 14641.0 375.06665 40517.0 376.075317 19347.0 396.282867 3970.0 402.053558 7425.0 403.062744 15531.0 404.069672 13264.0 453.986481 22118.0 456.00177 48710.0 467.965515 42618.0 481.977844 6095.0 499.990204 8465.0 512.026917 7517.0 515.012268 8812.0 544.053589 3605562.0 684.615479 4205.0 884.771301 5108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124371 PEPMASS=546.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H25BrClNO5/c1-4-34-21-12-16(9-18(27)25(21)31)23-22(26(32)33-3)13(2)29-19-10-15(11-20(30)24(19)23)14-5-7-17(28)8-6-14/h5-9,12,15,23,29,31H,4,10-11H2,1-3H3 INCHIAUX=QFFUMWYJDFGFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124371 SCANS=21935 104.049599 7134.0 108.080521 4987.0 108.701302 3720.0 118.659126 4314.0 125.014954 15820.0 130.065353 3849.0 131.072815 19163.0 132.044235 60512.0 134.05928 12393.0 136.039246 4809.0 136.075516 5937.0 146.096283 5860.0 149.046982 309561.0 154.049973 21498.0 158.059952 48972.0 160.039108 496579.0 164.070374 641547.0 165.010559 4809.0 186.054642 72160.0 190.086395 53143.0 192.065216 1716388.0 205.07283 6055.0 206.096207 3922.0 215.025696 14006.0 218.080719 113502.0 220.074356 3823.0 228.056107 6487.0 234.091095 8334.0 235.097626 14888.0 252.058426 6487.0 268.057159 5123.0 270.067474 350456.0 271.07431 12362.0 288.078491 5122.0 298.062317 480064.0 300.076416 4958.0 303.064209 5468.0 312.078918 25120.0 323.038818 4317.0 323.09082 3705.0 330.08844 5023470.0 406.081329 4956.0 514.039001 20652.0 546.051819 15065.0 703.402466 4078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124372 PEPMASS=590.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H25BrClNO5/c1-4-34-21-12-16(9-18(27)25(21)31)23-22(26(32)33-3)13(2)29-19-10-15(11-20(30)24(19)23)14-5-7-17(28)8-6-14/h5-9,12,15,23,29,31H,4,10-11H2,1-3H3 INCHIAUX=QFFUMWYJDFGFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124372 SCANS=21936 82.418587 3473.0 83.432022 2628.0 85.838753 2388.0 92.397293 3320.0 104.302544 2545.0 112.985603 12978.0 128.831924 3505.0 185.931839 16261.0 186.940735 3592.0 207.584732 17675.0 210.475021 3703.0 254.039505 3756.0 308.062988 2712.0 317.951111 4010.0 397.031982 2799.0 518.73761 3035.0 544.053406 56236.0 590.077087 66728.0 597.152832 3292.0 630.846558 2911.0 1070.690308 3087.0 1109.133179 3791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124373 PEPMASS=568.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo- 1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C26H25BrClNO5/c1-4-34-21-12-16(9-18(27)25(21)31)23-22(26(32)33-3)13(2)29-19-10-15(11-20(30)24(19)23)14-5-7-17(28)8-6-14/h5-9,12,15,23,29,31H,4,10-11H2,1-3H3 INCHIAUX=QFFUMWYJDFGFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124373 SCANS=21937 120.878304 6015.0 164.07019 5067.0 192.06543 16449.0 209.325912 3283.0 209.344421 4597.0 234.060181 2718.0 241.516968 3208.0 286.081329 2934.0 330.087952 25746.0 331.09198 3632.0 332.086548 21816.0 333.08728 4037.0 340.688965 3042.0 568.048767 1519849.0 586.057617 14425.0 609.075623 89682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124374 PEPMASS=408.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12 INCHI=InChI=1S/C21H21N3O3/c1-2-12-22-21(27)17-13-20(26)24(18-11-7-6-10-16(17)18)14-19(25)23-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,22,27)(H,23,25) INCHIAUX=KADXMZDVLNWDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124374 SCANS=21938 54.558079 2126.0 60.046741 2337.0 82.402206 3020.0 86.526398 2344.0 86.904259 2361.0 92.050247 9465.0 116.050339 6000.0 128.041794 3184.0 128.05069 44829.0 130.066467 40497.0 144.04541 34596.0 156.045212 3001.0 158.048004 19143.0 158.061096 52004.0 160.040619 5628.0 160.496567 2396.0 172.040085 4544.0 176.071869 14177.0 184.039841 5888.0 197.108002 4820.0 199.124039 26970.0 201.103424 3539.0 202.051315 4153.0 213.103195 25160.0 229.098602 21774.0 269.091797 9952.0 275.103912 4413.0 277.098328 37850.0 292.813965 2537.0 325.855652 2606.0 362.151001 227128.0 395.016174 2835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124375 PEPMASS=362.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12 INCHI=InChI=1S/C21H21N3O3/c1-2-12-22-21(27)17-13-20(26)24(18-11-7-6-10-16(17)18)14-19(25)23-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,22,27)(H,23,25) INCHIAUX=KADXMZDVLNWDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124375 SCANS=21939 59.013119 5055.0 59.364052 2598.0 62.399239 2452.0 83.140213 2491.0 86.061417 3165.0 92.05043 82111.0 100.076447 5935.0 104.284073 2908.0 115.055267 14265.0 116.050484 86394.0 118.029427 6553.0 128.050644 421284.0 130.066254 336890.0 130.075302 4660.0 131.038086 4352.0 132.045135 13010.0 134.061264 4942.0 142.029648 17580.0 142.066559 17392.0 142.611954 2844.0 143.061432 5116.0 144.045563 298851.0 144.080856 6178.0 146.024765 15496.0 146.061081 17069.0 146.960663 2659.0 156.046021 39480.0 156.069672 21904.0 156.081909 2914.0 157.077026 27661.0 158.048157 126590.0 158.061157 334801.0 159.03154 4941.0 160.040344 85391.0 169.077621 2919.0 172.040405 88068.0 174.05629 26383.0 176.07164 68169.0 182.048386 11585.0 183.092285 5935.0 184.040741 54816.0 195.092194 6065.0 197.108536 38892.0 199.124115 158861.0 201.103226 96738.0 202.051071 52638.0 206.431366 2799.0 213.103363 126900.0 215.119812 24673.0 225.102081 4393.0 228.030518 3783.0 229.098129 176728.0 231.11441 5502.0 243.113647 81303.0 245.093155 83341.0 267.842499 2874.0 269.093231 89727.0 275.104095 99833.0 277.098145 690282.0 287.102386 5221.0 321.087891 4084.0 348.765991 2769.0 362.15094 444907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124376 PEPMASS=386.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12 INCHI=InChI=1S/C21H21N3O3/c1-2-12-22-21(27)17-13-20(26)24(18-11-7-6-10-16(17)18)14-19(25)23-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,22,27)(H,23,25) INCHIAUX=KADXMZDVLNWDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124376 SCANS=21940 92.358253 4023.0 130.065018 3498.0 130.94928 2563.0 154.522415 2512.0 231.114487 4118.0 243.114212 3629.0 271.109222 4516.0 353.610229 4421.0 368.135834 15142.0 386.147003 1871500.0 404.159149 4640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124377 PEPMASS=364.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12 INCHI=InChI=1S/C21H21N3O3/c1-2-12-22-21(27)17-13-20(26)24(18-11-7-6-10-16(17)18)14-19(25)23-15-8-4-3-5-9-15/h3-11,13H,2,12,14H2,1H3,(H,22,27)(H,23,25) INCHIAUX=KADXMZDVLNWDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124377 SCANS=21941 51.886059 2678.0 70.065582 2823.0 85.314934 2219.0 85.867271 2605.0 86.060066 10350.0 87.750801 2186.0 92.359283 4134.0 101.411987 2909.0 118.064003 2720.0 128.049408 42087.0 130.065094 170780.0 133.051987 4639.0 144.044571 20319.0 146.060089 96270.0 156.044067 5410.0 157.075455 11329.0 158.059982 139455.0 173.071198 16363.0 186.055008 14698.0 201.065796 16710.0 215.117432 14635.0 231.112579 228074.0 243.112457 260317.0 271.1073 557307.0 284.138947 16865.0 292.737427 2827.0 394.546722 2771.0 443.345673 2715.0 515.260254 2846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124378 PEPMASS=181.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-CHLOROCINNAMIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(Cl)cc1 INCHI=InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+ INCHIAUX=GXLIFJYFGMHYDY-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124378 SCANS=21942 60.757679 2397.0 62.608791 2002.0 68.995453 41036.0 69.530251 1991.0 70.432007 2356.0 86.986313 17673.0 92.430847 2682.0 92.9198 5093.0 92.993736 96044.0 94.995033 2241.0 97.536057 2290.0 112.98568 72273.0 127.451088 2501.0 136.983704 121664.0 137.016434 95061.0 144.966751 2149.0 153.011383 20107.0 164.923248 2067.0 180.973434 25172.0 180.989731 33302.0 181.006149 266763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124379 PEPMASS=165.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-CHLOROCINNAMIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(Cl)cc1 INCHI=InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+ INCHIAUX=GXLIFJYFGMHYDY-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124379 SCANS=21943 51.023491 2238.0 70.249313 2202.0 73.987312 2650.0 75.023087 2117.0 77.038643 4164.0 79.325371 2024.0 82.436363 3095.0 84.959801 8176.0 90.524529 2472.0 91.054466 3222.0 102.046333 119413.0 114.093231 2351.0 129.044617 9432.0 137.015244 273411.0 140.980972 2051.0 165.010117 139284.0 165.12738 2942.0 178.041183 4138.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124380 PEPMASS=183.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-CHLOROCINNAMIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc(Cl)cc1 INCHI=InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+ INCHIAUX=GXLIFJYFGMHYDY-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124380 SCANS=21944 53.039059 2084.0 55.934818 3680.0 56.942711 75340.0 72.937447 158850.0 74.952553 2439.0 77.039146 2225.0 88.931999 4165.0 89.940063 4509.0 90.947731 73288.0 98.984039 3993.0 99.94767 4622.0 102.046341 70514.0 104.33136 2663.0 106.942482 11712.0 107.949829 5075.0 108.958099 10541.0 110.622353 1970.0 113.014961 3044.0 113.605927 2490.0 113.963638 171419.0 118.942787 3676.0 118.967613 2236.0 122.079018 2351.0 123.079811 2653.0 124.952766 3877.0 125.960487 9678.0 130.96608 13200.0 131.281281 2427.0 131.974182 59615.0 137.015152 218058.0 141.958664 40425.0 148.976868 24376.0 154.990067 19555.0 159.968872 45742.0 165.010086 310158.0 171.991974 2836.0 182.985046 12146.0 183.020218 13092.0 183.09111 2569.0 183.233047 2455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124381 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-amino-2-phenylacetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(N)c1ccccc1 INCHI=InChI=1S/C9H11NO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,10H2,1H3 INCHIAUX=BHFLUDRTVIDDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124381 SCANS=21945 50.015881 4919.0 51.023521 4672.0 60.526779 3173.0 64.392258 3810.0 65.039093 5826.0 67.708656 2922.0 77.038452 30155.0 78.046608 11907.0 79.054497 69779.0 81.033913 24063.0 83.930023 42025.0 88.952606 8376.0 90.046577 6508.0 91.054329 1268915.0 93.069931 403902.0 93.605598 3375.0 95.049316 78709.0 101.940536 5469.0 105.033386 60177.0 105.04467 19234.0 106.041138 15420.0 106.065063 706323.0 109.064346 8098.0 119.950653 18226.0 120.71656 4787.0 121.064728 15468111.0 121.414642 5381.0 124.051743 7257.0 134.036469 16476.0 138.054947 13950.0 142.966751 108398.0 149.059601 4769452.0 166.086029 74631.0 167.069962 17196.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124382 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1602917 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-PRRLNRMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124382 SCANS=21946 62.80619 2384.0 63.023781 5997.0 65.002853 105675.0 66.745552 2732.0 83.013634 39188.0 92.383797 2660.0 107.013924 208403.0 107.617661 2813.0 108.021469 6236.0 108.992531 3040.0 109.029488 31230.0 120.320992 2630.0 121.029678 3858.0 125.024361 35292.0 130.060486 2720.0 131.014008 20044.0 133.029785 5209.0 134.037384 15858.0 135.045303 845348.0 136.016815 2689.0 137.025024 4647.0 151.003815 650810.0 153.70752 2689.0 161.024445 13428.0 163.163086 3010.0 165.018631 6422.0 169.014038 13922.0 175.00386 44539.0 177.01944 3780.0 193.013977 14160.0 196.002258 5526.0 285.038879 2983.0 287.056305 828029.0 311.056366 4058.0 313.057281 3586.0 449.111969 22929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124383 PEPMASS=451.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1602917 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-PRRLNRMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124383 SCANS=21947 61.996349 2640.0 63.53944 2453.0 67.018219 3104.0 68.997421 5700.0 85.028648 6136.0 89.038612 4798.0 107.049622 3260.0 111.007553 4245.0 117.033577 16126.0 123.044212 16493.0 123.723427 2897.0 131.049286 2688.0 135.044067 38161.0 145.028046 39635.0 153.018204 301481.0 159.04454 4449.0 163.038956 191650.0 165.018387 5190.0 171.029037 19076.0 173.67952 2581.0 179.033966 16767.0 183.029449 4368.0 187.039749 5076.0 191.032715 2842.0 195.029037 12092.0 205.050552 3679.0 237.987305 2436.0 289.070343 349215.0 301.069397 4073.0 331.077118 2883.0 337.469666 2500.0 451.213501 2622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124384 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1602917 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-PRRLNRMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124384 SCANS=21948 50.489639 2495.0 66.745361 3248.0 68.997498 3645.0 73.028732 2976.0 73.955452 3081.0 75.592987 2723.0 81.033707 3021.0 85.028748 5359.0 91.05397 3740.0 97.028297 3749.0 104.285721 3212.0 109.028503 11221.0 119.049179 24588.0 121.028397 48981.0 141.018387 5643.0 143.165482 2909.0 145.02829 21175.0 148.325302 2596.0 149.022842 5094.0 163.038864 29434.0 165.018143 76593.0 167.033615 18850.0 177.017853 11788.0 183.028748 46119.0 187.038483 16176.0 189.018707 3247.0 191.033096 15542.0 195.028305 17223.0 205.049759 4354.0 219.028931 6257.0 229.04808 4716.0 231.026871 3767.0 233.044113 4393.0 239.069595 10715.0 242.055923 3382.0 243.02832 4371.0 249.98494 3239.0 255.065613 6561.0 256.070709 3089.0 261.040131 11283.0 267.065216 67335.0 270.051758 25379.0 271.058441 24945.0 279.06427 5630.0 281.079773 58712.0 283.059631 487189.0 284.067749 68557.0 285.07486 4587.0 295.059235 62239.0 295.095856 15855.0 297.075195 15876.0 305.079407 23905.0 307.058411 4558.0 308.067932 12847.0 309.039948 9006.0 309.074738 122953.0 313.070007 302054.0 321.07428 19794.0 323.052368 4578.0 323.090881 56285.0 333.074738 20096.0 337.069977 155475.0 337.116608 5205.0 349.070129 39760.0 355.080688 6772.0 361.070068 30686.0 367.080383 137189.0 379.080414 97175.0 397.09079 109691.0 415.101501 87488.0 433.11261 47935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124385 PEPMASS=485.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1602917 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16-,18-,19+,20-,21-/m0/s1 INCHIAUX=RAFHNDRXYHOLSH-PRRLNRMFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124385 SCANS=21949 65.002853 5291.0 74.310173 2491.0 75.203453 2666.0 83.013412 2693.0 92.093674 2538.0 92.378777 4401.0 107.01358 20706.0 125.023972 3055.0 135.04509 118847.0 136.210922 3002.0 151.003662 112288.0 157.976364 5253.0 166.608643 2515.0 169.014984 2787.0 172.017746 2464.0 175.004395 9724.0 207.942108 16187.0 257.915741 2609.0 287.056213 151875.0 303.438324 3138.0 394.72821 2857.0 442.655701 2960.0 445.15564 2628.0 449.110168 20681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124386 PEPMASS=584.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl -5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H34BrNO6/c1-6-16(3)38-30(35)26-17(4)32-23-13-19(18-8-10-21(36-5)11-9-18)14-24(33)28(23)27(26)20-12-22(31)29(34)25(15-20)37-7-2/h8-12,15-16,19,27,32,34H,6-7,13-14H2,1-5H3 INCHIAUX=PGYQQEYWYHVHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124386 SCANS=21950 53.039089 4345.0 79.061867 3214.0 90.976669 4719.0 94.065193 17514.0 106.065041 3758.0 109.064888 6587.0 121.064682 16662.0 122.060013 137252.0 124.997017 3660.0 132.044479 13532.0 132.080536 5586.0 150.054901 789289.0 152.071518 3484.0 158.059906 5798.0 160.039444 42795.0 160.075272 4025.0 161.059082 3363.0 166.488739 3651.0 176.070297 32135.0 178.049789 2183397.0 183.021011 3691.0 186.055008 8178.0 204.065475 106514.0 204.08606 6279.0 208.329514 19052.0 240.065094 6010.0 245.964813 3514.0 254.965897 3390.0 268.061218 6871.0 268.096283 3671.0 277.089264 4803.0 294.111359 7293.0 297.099854 6262.0 312.122498 1188627.0 319.99295 3964.0 368.185059 1041697.0 510.091797 32598.0 539.259949 3602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124387 PEPMASS=582.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl -5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H34BrNO6/c1-6-16(3)38-30(35)26-17(4)32-23-13-19(18-8-10-21(36-5)11-9-18)14-24(33)28(23)27(26)20-12-22(31)29(34)25(15-20)37-7-2/h8-12,15-16,19,27,32,34H,6-7,13-14H2,1-5H3 INCHIAUX=PGYQQEYWYHVHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124387 SCANS=21951 80.916397 8138.0 106.029343 15290.0 107.013069 3965.0 119.050438 3806.0 122.349548 3641.0 144.045303 17478.0 146.960678 5230.0 149.047867 19330.0 158.061417 33150.0 158.43924 3990.0 174.955673 14983.0 181.037827 8602.0 185.932037 805236.0 186.93985 478502.0 201.927185 5074.0 206.118164 17420.0 214.971222 169551.0 215.543243 5173.0 222.090836 7123.0 236.071671 14808.0 236.108063 8765.0 238.050522 18404.0 238.086624 4607.0 240.067841 5901.0 248.108566 6818.0 249.082092 3866.0 250.086945 128743.0 251.094666 44526.0 254.081711 15195.0 255.088959 14335.0 258.112762 39403.0 264.102936 113366.0 266.086365 8600.0 266.118469 174331.0 268.097473 30387.0 280.062744 12686.0 280.097656 29363.0 283.082916 7917.0 292.099304 5513.0 294.077301 18198.0 309.100616 6023.0 310.108002 14607.0 336.124207 49759.0 350.138367 19539.0 351.147491 17532.0 356.090179 6593.0 366.170715 134540.0 371.115143 13561.0 372.121246 8739.0 384.085876 6389.0 399.109711 3989.0 450.036652 8053.0 452.051941 27074.0 464.014923 16655.0 508.074005 7125.0 546.050415 8051.0 553.108093 6536.0 554.120972 6709.0 582.149963 3394493.0 915.765686 4402.0 1016.828735 4616.0 1094.921021 4402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124388 PEPMASS=606.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylpropyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl -5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H34BrNO6/c1-6-16(3)38-30(35)26-17(4)32-23-13-19(18-8-10-21(36-5)11-9-18)14-24(33)28(23)27(26)20-12-22(31)29(34)25(15-20)37-7-2/h8-12,15-16,19,27,32,34H,6-7,13-14H2,1-5H3 INCHIAUX=PGYQQEYWYHVHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124388 SCANS=21952 50.714729 2983.0 73.462769 2784.0 78.409943 2739.0 81.742157 2634.0 153.744583 3289.0 169.736542 2888.0 334.104767 27578.0 504.748108 2758.0 509.956665 3093.0 512.618469 2686.0 521.136658 2757.0 550.083435 119194.0 557.520813 3175.0 591.889893 3943.0 606.145874 1165811.0 624.151611 2948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124389 PEPMASS=628.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methylpropyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl -5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C30H34BrNO6/c1-6-16(3)38-30(35)26-17(4)32-23-13-19(18-8-10-21(36-5)11-9-18)14-24(33)28(23)27(26)20-12-22(31)29(34)25(15-20)37-7-2/h8-12,15-16,19,27,32,34H,6-7,13-14H2,1-5H3 INCHIAUX=PGYQQEYWYHVHOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124389 SCANS=21953 88.560837 3307.0 92.391449 3908.0 96.042389 3278.0 112.985558 3378.0 135.674835 2721.0 185.931931 24547.0 186.939865 6645.0 245.516006 2714.0 250.087784 4746.0 250.155502 3264.0 266.118805 6671.0 292.885986 2675.0 303.210205 3011.0 307.669006 2799.0 329.614197 3263.0 366.171173 4412.0 582.149597 157632.0 806.448975 3596.0 843.622864 3141.0 1008.873108 3174.0 1144.337158 3151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124390 PEPMASS=245.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(5-deoxypentofuranosyl)-5-fluoropyrimidine-2,4(1h,3h)-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cc(F)c(O)nc2=O)C(O)C1O INCHI=InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16) INCHIAUX=ZWAOHEXOSAUJHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124390 SCANS=21954 52.018921 3047.0 53.002869 17592.0 53.928139 2645.0 62.00449 12009.0 64.018921 42389.0 65.998177 230353.0 66.034523 2959.0 66.234009 2716.0 68.013977 16814.0 68.166649 2497.0 68.997849 2765.0 70.029541 162279.0 71.013481 4904.0 72.008926 6187.0 73.009102 22319.0 80.014069 75726.0 80.997993 40483.0 82.029556 19450.0 84.025368 505619.0 89.547684 2683.0 92.050438 17839.0 93.034332 4396.0 94.029922 17614.0 95.025017 13819.0 96.00898 11778.0 99.012917 5135.0 100.020638 17602.0 101.004593 52250.0 108.009247 670559.0 110.024918 13882.0 110.061401 4232.0 111.511208 2751.0 113.016167 5284.0 113.024193 5214.0 114.93428 3038.0 118.690399 3272.0 120.045319 16351.0 122.699654 3000.0 123.020012 3816.0 124.004738 3435.0 126.019836 112629.0 128.004303 5218.0 128.015518 257443.0 129.010818 1143524.0 131.636765 3143.0 136.040115 3905.0 138.020111 4678.0 138.056488 5472.0 143.025681 3164.0 151.015076 13710.0 158.0233 4035.0 164.035736 5966.0 171.021439 451639.0 178.202698 2560.0 182.046631 15228.0 202.052368 140493.0 211.451538 4259.0 227.048203 13065.0 245.058197 2275562.0 269.362091 2924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124391 PEPMASS=491.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(5-deoxypentofuranosyl)-5-fluoropyrimidine-2,4(1h,3h)-dione CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(n2cc(F)c(O)nc2=O)C(O)C1O INCHI=InChI=1S/C9H11FN2O5/c1-3-5(13)6(14)8(17-3)12-2-4(10)7(15)11-9(12)16/h2-3,5-6,8,13-14H,1H3,(H,11,15,16) INCHIAUX=ZWAOHEXOSAUJHY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124391 SCANS=21955 55.245361 2308.0 64.586937 2483.0 82.42189 2656.0 108.009102 4531.0 129.010361 4989.0 136.243484 2774.0 159.697311 2226.0 172.241837 2378.0 182.514969 2887.0 209.437393 9299.0 245.057526 20038.0 303.250366 4058.0 425.569336 2490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124392 PEPMASS=189.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Peganole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1c2ccccc2N=C2CCCN21 INCHI=InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2 INCHIAUX=RDWJAMWCGSWTQS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124392 SCANS=21956 52.79459 2872.0 56.049961 7272.0 65.039062 12298.0 68.049797 89115.0 68.053627 5472.0 69.033897 15156.0 70.065468 1494710.0 87.605568 4074.0 92.049492 75207.0 94.065079 4109.0 104.049492 16349.0 105.033333 23360.0 106.065277 5802.0 116.049202 4710.0 117.069557 5287.0 118.065079 11944.0 120.044312 2306241.0 120.964073 4024.0 122.05954 6555.0 130.064972 17303.0 143.072296 7350.0 144.080505 92447.0 146.060165 5274.0 154.064896 103444.0 161.107117 369156.0 171.074631 6440.0 171.091461 221521.0 172.075516 225378.0 187.086395 6651.0 189.101944 7223135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124393 PEPMASS=435.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c1 INCHI=InChI=1S/C24H25N3O3S/c1-31-18-9-7-8-17(14-18)25-22(28)16-27-21-11-4-3-10-19(21)20(15-23(27)29)24(30)26-12-5-2-6-13-26/h3-4,7-11,14-15H,2,5-6,12-13,16H2,1H3,(H,25,28) INCHIAUX=CMMYILNENRIANN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124393 SCANS=21957 51.917179 2273.0 69.070251 137718.0 70.065453 3526.0 72.679062 2745.0 82.065529 3139.0 82.394577 3049.0 84.081001 35612.0 85.648857 2733.0 98.096474 205680.0 112.075661 376066.0 117.291344 3032.0 128.049606 30660.0 130.065277 56369.0 133.051895 14356.0 142.06485 3172.0 144.08017 4483.0 146.059265 10780.0 156.044189 23310.0 157.052338 3829.0 158.060074 100963.0 169.076004 55657.0 180.080383 3718.0 185.070892 10710.0 186.054932 125814.0 195.621552 2660.0 196.098022 3536.0 196.131012 2805.0 213.065018 22059.0 213.138092 4529.0 225.138367 69422.0 226.109512 3811.0 241.133224 20546.0 257.128143 381874.0 269.127991 382807.0 297.122894 1005485.0 310.154602 17670.0 351.422485 3155.0 401.495819 2718.0 435.235992 5281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124394 PEPMASS=235.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lupinidine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124394 SCANS=21958 53.939442 5292.0 57.070358 2954.0 58.960869 49931.0 68.299683 2497.0 70.065323 3310.0 73.958107 2618.0 84.08107 12171.0 98.096397 263386.0 99.986801 16514.0 117.997124 13654.0 138.723953 2793.0 150.127716 3431.0 152.143341 11765.0 188.971497 2976.0 199.927017 5189.0 211.928314 5529.0 211.984024 2960.0 233.200958 97879.0 234.951233 96698.0 235.216446 4962067.0 236.153137 3938.0 240.700073 2962.0 252.96019 3637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124395 PEPMASS=118.112 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lupinidine CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C1CCN2CC3CC(CN4CCCCC34)C2C1 INCHI=InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15+/m0/s1 INCHIAUX=SLRCCWJSBJZJBV-ZQDZILKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124395 SCANS=21959 53.467258 2444.0 55.934891 4537.0 56.049919 23638.0 56.302181 2748.0 57.07045 22394.0 58.065559 61845.0 58.76342 2700.0 59.07333 49864.0 59.930729 3383.0 62.049858 447403.0 62.548458 4869.0 62.551472 21945.0 67.054588 6819.0 67.552193 14066.0 68.049843 11539.0 69.057663 18742.0 69.07032 11418.0 70.065567 13116.0 72.937233 4934.0 76.933144 56259.0 77.073097 36134.0 79.054367 3988.0 80.049751 12803.0 81.567749 6608.0 82.064934 10210.0 83.07309 4266.0 84.080818 61443.0 90.080849 3010047.0 90.582603 275602.0 90.947517 3395.0 93.069771 5789.0 94.064911 14166.0 94.943604 21094.0 95.085381 37508.0 95.583214 101905.0 96.085152 5521.0 97.08857 39559.0 97.558693 3929.0 98.096603 20325.0 99.086029 114116.0 99.587692 5879.0 103.245262 2846.0 104.096199 3667.0 104.291924 3213.0 105.06955 3569.0 108.08049 61360.0 109.598709 15840.0 110.096313 6961.0 110.593933 13711.0 117.780647 3448.0 117.958763 6251.0 118.086311 290374.0 118.111908 4251086.0 118.61364 611736.0 123.091423 260969.0 124.094353 12069.0 134.09613 6571.0 136.112289 15091.0 137.107178 260673.0 138.110397 13762.0 138.624695 21223.0 150.114227 4892.0 150.127289 67644.0 162.12709 22523.0 164.143326 20920.0 165.467972 3019.0 167.154266 2914.0 178.158859 32252.0 179.135956 3701.0 179.153809 110878.0 180.157715 4461.0 190.158768 37179.0 191.163086 3767.0 192.174408 2834.0 193.169601 386001.0 194.173294 38786.0 206.189667 6273.0 207.185593 16880.0 211.72908 4519.0 218.189697 68111.0 219.192657 4718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124396 PEPMASS=433.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Prunin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124396 SCANS=21960 50.289799 2936.0 60.301369 2756.0 61.868778 2981.0 63.02359 57122.0 65.002823 164716.0 81.033951 5057.0 83.013603 123179.0 92.395691 3868.0 93.034447 207126.0 99.203506 3007.0 107.013809 369292.0 108.021507 13927.0 108.993088 4739.0 118.674156 2921.0 119.050163 1131944.0 121.029411 14849.0 125.024437 33467.0 131.013794 15464.0 136.016785 11881.0 137.02327 9835.0 143.050262 5056.0 145.029465 21375.0 147.045013 3610.0 149.024277 5011.0 151.003616 1078980.0 157.994995 3473.0 161.060242 7124.0 164.011856 13348.0 165.019409 56635.0 168.718613 2856.0 169.014236 39324.0 175.003479 35937.0 177.019257 122879.0 185.060532 27096.0 187.040619 20952.0 193.014618 6708.0 196.00145 18291.0 210.588089 5594.0 227.071808 28272.0 253.050568 5686.0 271.06131 1971414.0 295.062042 37705.0 313.072021 37715.0 325.072723 4519.0 433.115448 36958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124397 PEPMASS=435.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Prunin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124397 SCANS=21961 57.937962 2881.0 61.028568 4041.0 67.018227 25316.0 68.997627 17006.0 69.033821 21050.0 81.0336 5532.0 85.02861 33018.0 91.054314 67064.0 92.379692 3710.0 95.049461 27413.0 97.028427 17459.0 107.049133 45116.0 111.007393 6544.0 119.049133 271316.0 121.027924 6824.0 121.064682 7305.0 123.044006 103052.0 127.038963 3270.0 136.213638 3845.0 147.044052 1080963.0 151.039169 16955.0 153.018234 2221860.0 161.060104 3460.0 165.017517 3463.0 171.02861 75629.0 171.044678 5166.0 179.033997 15352.0 179.690048 3340.0 189.054916 26679.0 195.027771 11407.0 207.616531 19691.0 231.064148 6037.0 234.898407 3387.0 255.064896 15503.0 273.07547 2315506.0 360.859253 4498.0 425.996674 3152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124398 PEPMASS=469.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Prunin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124398 SCANS=21962 53.720131 2370.0 60.19342 2220.0 63.023689 3211.0 65.002937 6097.0 69.008652 3095.0 69.334763 2658.0 73.964951 2394.0 79.36377 2471.0 83.013657 5699.0 90.635712 2439.0 93.034286 12308.0 94.922127 2402.0 107.013733 24005.0 108.447388 2523.0 117.681839 2770.0 119.050087 67484.0 151.003525 89285.0 151.820541 2540.0 177.01886 6246.0 190.17453 2768.0 207.968765 10060.0 207.992447 5538.0 227.074402 3039.0 271.061096 237074.0 357.591339 3125.0 363.606293 3116.0 433.11261 24152.0 469.080658 4925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124399 PEPMASS=457.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Prunin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1 INCHIAUX=DLIKSSGEMUFQOK-SFTVRKLSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124399 SCANS=21963 87.289551 2296.0 95.13208 2256.0 135.174301 2476.0 170.20491 2913.0 185.042343 3708.0 191.727005 2851.0 193.130936 2335.0 426.594849 2961.0 457.10965 438774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124400 PEPMASS=478.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-cyclopropyl-3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1-methyl-2,4-dioxo -1,3-dihydropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C5CC5)nc4n(C)c3=O)c2c1 INCHI=InChI=1S/C25H23N3O7/c1-4-34-15-7-8-19-16(10-15)14(9-20(29)35-19)12-28-23(30)21-17(24(31)33-3)11-18(13-5-6-13)26-22(21)27(2)25(28)32/h7-11,13H,4-6,12H2,1-3H3 INCHIAUX=CRKXNURAOMSUMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124400 SCANS=21964 55.15337 3160.0 60.530312 2856.0 65.039009 14851.0 68.319519 3437.0 91.054283 236745.0 92.366272 2943.0 103.054207 59110.0 104.271637 3521.0 115.054314 15647.0 117.069832 21671.0 119.049049 523707.0 121.028107 7192.0 128.06221 3764.0 131.049057 15665.0 145.064728 36447.0 146.036072 3468.0 147.0439 1681044.0 147.078735 33303.0 173.059448 632369.0 174.030075 4751.0 175.038849 93162.0 175.075043 256700.0 200.081879 4556.0 201.054153 13794.0 203.069077 81637.0 208.012085 9471.0 208.03447 6344.0 214.062119 4644.0 215.069138 7466.0 216.076706 6234.0 240.780624 3068.0 243.0634 4033.0 244.070908 18077.0 246.087646 16584.0 249.622025 3507.0 314.091339 3008.0 344.100647 5814.0 345.110748 4443.0 352.671875 3048.0 372.097656 24769.0 400.087738 4811.0 428.123596 44975.0 446.133667 1541914.0 464.144409 58540.0 478.159576 140862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124401 PEPMASS=500.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 7-cyclopropyl-3-[(6-ethoxy-2-oxochromen-4-yl)methyl]-1-methyl-2,4-dioxo -1,3-dihydropyridino[2,3-d]pyrimidine-5-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C5CC5)nc4n(C)c3=O)c2c1 INCHI=InChI=1S/C25H23N3O7/c1-4-34-15-7-8-19-16(10-15)14(9-20(29)35-19)12-28-23(30)21-17(24(31)33-3)11-18(13-5-6-13)26-22(21)27(2)25(28)32/h7-11,13H,4-6,12H2,1-3H3 INCHIAUX=CRKXNURAOMSUMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124401 SCANS=21965 54.16938 2566.0 54.4314 2854.0 57.790321 2848.0 65.972588 2476.0 66.501251 2469.0 76.173973 2494.0 102.577621 2769.0 104.283287 3569.0 105.424461 2541.0 182.083786 2747.0 500.141968 1177129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124402 PEPMASS=605.282 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(3,4,5-trimethoxyphenyl)carbonylamino]-N'-[(3,4,5-trimethoxyphenyl)carbonyl amino]nonane-1,9-diamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)CCCCCCCC(O)=NN=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C29H40N4O10/c1-38-20-14-18(15-21(39-2)26(20)42-5)28(36)32-30-24(34)12-10-8-7-9-11-13-25(35)31-33-29(37)19-16-22(40-3)27(43-6)23(17-19)41-4/h14-17H,7-13H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37) INCHIAUX=ARBSLXZFFDJTKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124402 SCANS=21966 53.03904 58275.0 55.01815 4861.0 55.054741 3487.0 55.69928 3487.0 56.886429 3413.0 58.5853 3228.0 59.049469 3727.0 65.03894 28444.0 66.046692 4582.0 67.054527 15946.0 68.668617 3263.0 68.997147 3966.0 69.033989 6481.0 70.196373 3500.0 70.820427 3034.0 71.049591 3635.0 71.476486 3112.0 75.044273 14556.0 79.054466 156828.0 81.033699 102995.0 81.070023 80291.0 83.048897 5743.0 85.028313 3707.0 91.054413 5702.0 92.025612 6191.0 93.033287 8278.0 94.04129 19198.0 95.049103 27993.0 96.056877 74158.0 104.274246 3834.0 106.040848 3536.0 107.048843 7687.0 108.056877 29346.0 109.028122 18451.0 109.056633 4840.0 109.064781 114765.0 111.043053 4368.0 111.080513 33403.0 113.022957 28140.0 113.059502 18788.0 117.102654 3265.0 121.028168 21595.0 121.064842 4636.0 122.036087 96901.0 123.043983 8340.0 124.041527 6200.0 124.051804 187944.0 125.059593 4253.0 127.038643 3824.0 128.04657 35304.0 137.0233 36804.0 138.068008 3926.0 139.039536 4449.0 139.075226 296501.0 141.01799 51067.0 143.069962 16202.0 147.117355 3244.0 151.038818 48594.0 152.046539 412594.0 154.062378 62255.0 156.041641 78702.0 161.129166 3400.0 167.117371 5537.0 169.086823 23397.0 178.049026 3739.0 180.041306 6520.0 182.081177 5655.0 184.036545 34143.0 185.080643 18789.0 193.072556 7036.0 195.064987 3225940.0 209.091599 7194.0 227.101776 80538.0 287.136536 4674.0 303.132172 3582.0 333.180725 13476.0 348.275726 3410.0 361.174927 182959.0 379.185669 123055.0 393.211456 24815.0 506.928619 4180.0 561.380737 3498.0 569.259766 5537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124403 PEPMASS=603.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(3,4,5-trimethoxyphenyl)carbonylamino]-N'-[(3,4,5-trimethoxyphenyl)carbonyl amino]nonane-1,9-diamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)CCCCCCCC(O)=NN=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C29H40N4O10/c1-38-20-14-18(15-21(39-2)26(20)42-5)28(36)32-30-24(34)12-10-8-7-9-11-13-25(35)31-33-29(37)19-16-22(40-3)27(43-6)23(17-19)41-4/h14-17H,7-13H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37) INCHIAUX=ARBSLXZFFDJTKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124403 SCANS=21967 58.690811 2841.0 65.002617 3534.0 95.013031 5828.0 95.344727 3304.0 97.029091 6046.0 110.000427 6617.0 111.008614 7159.0 112.987801 5137.0 120.008522 4448.0 121.028648 4168.0 122.494888 2812.0 123.008614 34237.0 124.015923 6908.0 125.023911 12437.0 125.995483 5751.0 135.020355 4861.0 136.003769 12680.0 136.014908 3202.0 136.216629 4473.0 136.987564 2885.0 137.024185 17225.0 137.995499 15034.0 138.020828 5483.0 138.032074 51766.0 139.003647 40856.0 139.039825 18711.0 148.003601 6932.0 148.551392 3313.0 149.011917 3525.0 149.023819 7214.0 151.003113 12303.0 152.011551 36673.0 153.019318 110749.0 153.055618 158868.0 153.990005 4730.0 163.014526 20242.0 163.027893 3668.0 163.998749 13158.0 165.006577 4904.0 166.013245 3749.0 166.027039 29647.0 168.041809 3415.0 179.022964 10421.0 180.016953 71995.0 181.024765 10504.0 181.050415 5613.0 188.255447 3760.0 195.041122 62204.0 196.047943 23330.0 207.498901 12086.0 207.525406 5091.0 210.06427 115075.0 211.073532 5297.0 225.088013 53092.0 239.103378 4608.0 259.805298 3294.0 303.543304 3455.0 319.129761 11363.0 345.143433 6850.0 347.125488 35649.0 356.176971 2863.0 362.14682 6830.0 363.155426 17139.0 377.171661 78875.0 391.188446 5001.0 423.221344 4535.0 449.203369 4871.0 571.239929 7495.0 588.241211 14049.0 603.26709 784340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124404 PEPMASS=627.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(3,4,5-trimethoxyphenyl)carbonylamino]-N'-[(3,4,5-trimethoxyphenyl)carbonyl amino]nonane-1,9-diamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)CCCCCCCC(O)=NN=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C29H40N4O10/c1-38-20-14-18(15-21(39-2)26(20)42-5)28(36)32-30-24(34)12-10-8-7-9-11-13-25(35)31-33-29(37)19-16-22(40-3)27(43-6)23(17-19)41-4/h14-17H,7-13H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37) INCHIAUX=ARBSLXZFFDJTKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124404 SCANS=21968 59.81369 2950.0 63.765709 3704.0 104.279213 3938.0 136.197968 3519.0 156.443115 3738.0 188.495392 3612.0 189.052505 3549.0 192.098343 4389.0 194.945724 3538.0 195.065308 5505.0 203.031769 4553.0 206.126389 7466.0 210.109039 3454.0 211.093811 6630.0 248.076721 75181.0 303.09433 29019.0 322.077332 6969.0 359.156494 6825.0 397.184814 4883.0 399.182098 4474.0 415.194366 187992.0 416.179474 6011.0 418.192932 5508.0 419.17804 153210.0 609.255859 11956.0 627.262451 3753770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124405 PEPMASS=639.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(3,4,5-trimethoxyphenyl)carbonylamino]-N'-[(3,4,5-trimethoxyphenyl)carbonyl amino]nonane-1,9-diamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)=NN=C(O)CCCCCCCC(O)=NN=C(O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC INCHI=InChI=1S/C29H40N4O10/c1-38-20-14-18(15-21(39-2)26(20)42-5)28(36)32-30-24(34)12-10-8-7-9-11-13-25(35)31-33-29(37)19-16-22(40-3)27(43-6)23(17-19)41-4/h14-17H,7-13H2,1-6H3,(H,30,34)(H,31,35)(H,32,36)(H,33,37) INCHIAUX=ARBSLXZFFDJTKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124405 SCANS=21969 63.574001 2724.0 64.528931 2659.0 66.747421 2731.0 74.326714 3198.0 92.384499 3612.0 104.291733 3423.0 118.656487 3363.0 137.996124 3258.0 138.032303 5544.0 139.003937 3681.0 152.011505 5716.0 153.019287 15566.0 153.056091 20749.0 166.026428 3874.0 180.017029 6100.0 195.041397 11971.0 210.064133 23101.0 225.088348 5224.0 271.900726 2855.0 347.125092 6356.0 377.171021 5052.0 503.44812 3348.0 603.267273 132586.0 654.694397 3005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124406 PEPMASS=426.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ace tamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H19ClFN3O3/c23-17-11-14(7-8-18(17)24)25-20(28)13-27-19-6-2-1-5-15(19)16(12-21(27)29)22(30)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28) INCHIAUX=LVNBSVSLPRTIHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124406 SCANS=21970 52.396729 2662.0 64.24221 2449.0 76.235184 2578.0 82.405746 3627.0 100.537193 2702.0 116.049873 3932.0 128.050583 438917.0 130.065231 3888.0 131.037552 3330.0 142.066345 24457.0 144.002228 114246.0 144.045609 73814.0 146.061172 47191.0 156.0457 88820.0 157.053406 162308.0 157.075851 4827.0 158.02536 6472.0 158.061707 4743.0 167.061569 15015.0 169.077225 22203.0 172.040604 111190.0 174.055908 29729.0 176.035446 11965.0 183.032532 6860.0 183.093262 24742.0 184.040466 369307.0 185.048492 16767.0 195.057251 3983.0 195.092178 5078.0 211.124557 12402.0 212.035034 5149.0 212.10759 11131.0 213.103561 59118.0 223.087677 27867.0 225.103775 5895.0 226.087814 6251.0 227.118958 26256.0 229.097366 3486.0 241.098373 420201.0 255.114304 100978.0 257.093018 66269.0 273.124512 4526.0 281.093262 138191.0 426.102936 1090961.0 440.040436 3104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124407 PEPMASS=428.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H19ClFN3O3/c23-17-11-14(7-8-18(17)24)25-20(28)13-27-19-6-2-1-5-15(19)16(12-21(27)29)22(30)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28) INCHIAUX=LVNBSVSLPRTIHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124407 SCANS=21971 52.11076 2821.0 55.018471 4540.0 55.05479 71397.0 63.695438 2693.0 68.049927 3897.0 69.033913 5627.0 70.065559 40891.0 72.081093 5066.0 73.618027 2864.0 75.228073 3606.0 82.065331 14605.0 84.076698 6142.0 84.081032 352274.0 96.044724 20008.0 98.060112 563579.0 104.290077 3153.0 110.970238 2655.0 114.761223 2786.0 118.655319 3188.0 128.049454 47023.0 130.065109 77434.0 130.134003 2760.0 133.05249 20678.0 136.844513 3537.0 144.044968 4507.0 146.060089 15851.0 156.044266 45096.0 156.080795 6274.0 157.052338 3831.0 158.059982 138289.0 158.073959 5920.0 160.075882 7130.0 166.065399 4384.0 168.080841 5758.0 169.075943 73241.0 180.711441 2661.0 183.091858 12315.0 185.071259 22800.0 186.054901 233392.0 190.917297 3192.0 194.097153 6444.0 196.098633 4241.0 199.104309 4333.0 199.121674 21685.0 209.106766 3307.0 211.123032 77864.0 212.094452 3570.0 213.066071 31965.0 215.208755 3065.0 227.117584 53520.0 243.112656 537275.0 255.088852 10716.0 255.112488 601312.0 283.107452 1415468.0 294.388031 2899.0 296.139679 18431.0 422.16507 3632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124408 PEPMASS=450.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H19ClFN3O3/c23-17-11-14(7-8-18(17)24)25-20(28)13-27-19-6-2-1-5-15(19)16(12-21(27)29)22(30)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28) INCHIAUX=LVNBSVSLPRTIHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124408 SCANS=21972 55.321602 2535.0 73.042374 2770.0 98.060043 5746.0 103.665649 2638.0 104.253868 2774.0 104.284439 2957.0 105.397781 2467.0 130.019775 2830.0 186.053177 5215.0 210.528564 4175.0 243.113037 4520.0 255.112061 4465.0 283.106415 3206.0 319.103882 3053.0 450.098663 1804977.0 450.868042 3133.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124409 PEPMASS=472.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ace tamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc(F)c(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H19ClFN3O3/c23-17-11-14(7-8-18(17)24)25-20(28)13-27-19-6-2-1-5-15(19)16(12-21(27)29)22(30)26-9-3-4-10-26/h1-2,5-8,11-12H,3-4,9-10,13H2,(H,25,28) INCHIAUX=LVNBSVSLPRTIHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124409 SCANS=21973 55.94865 2262.0 58.429321 2577.0 60.549309 2365.0 73.966492 2364.0 85.699982 2340.0 97.040901 2294.0 118.677841 2731.0 128.05069 10849.0 136.235596 3168.0 184.039978 10169.0 185.425858 2562.0 241.098785 3307.0 306.990234 2491.0 332.471893 2778.0 426.101135 23695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124410 PEPMASS=420.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C25H29N3O3/c1-6-27(7-2)25(31)20-14-23(30)28(21-11-9-8-10-19(20)21)15-22(29)26-24-17(4)12-16(3)13-18(24)5/h8-14H,6-7,15H2,1-5H3,(H,26,29) INCHIAUX=VKBNAMMCTUJFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124410 SCANS=21974 51.606022 2645.0 52.325642 2619.0 53.845951 2580.0 56.049961 12145.0 62.117439 3125.0 64.373306 2657.0 70.065536 11938.0 72.0448 132902.0 72.080978 15566.0 82.393333 3385.0 82.398514 3649.0 83.060692 25077.0 84.081161 15865.0 86.09668 150209.0 89.244652 3230.0 100.075783 472270.0 103.112694 3605.0 105.057312 11177.0 117.057358 3362.0 119.514214 2791.0 124.40078 2750.0 128.049438 14902.0 130.065262 110197.0 133.052368 61076.0 136.21019 3267.0 143.073227 21746.0 144.081146 4078.0 146.060135 12741.0 155.060287 86693.0 155.074158 3636.0 156.044586 29185.0 156.08046 5526.0 157.05246 31413.0 157.075729 6090.0 158.060165 135409.0 158.096359 130575.0 161.04718 12595.0 169.075974 3123.0 173.069717 3719.0 183.091599 16559.0 184.099518 189065.0 185.107422 22648.0 186.054825 45224.0 201.065613 10315.0 201.102524 30479.0 209.107162 3381.0 213.138214 24515.0 216.089264 119673.0 218.109192 3869.0 227.081787 34629.0 228.088028 13386.0 229.09668 18498.0 229.133469 26677.0 245.128326 501257.0 246.104492 21327.0 257.128296 556152.0 275.138275 4369.0 285.123169 1387518.0 286.378021 3258.0 298.154785 18112.0 420.170227 13847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124411 PEPMASS=442.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C25H29N3O3/c1-6-27(7-2)25(31)20-14-23(30)28(21-11-9-8-10-19(20)21)15-22(29)26-24-17(4)12-16(3)13-18(24)5/h8-14H,6-7,15H2,1-5H3,(H,26,29) INCHIAUX=VKBNAMMCTUJFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124411 SCANS=21975 62.829781 2650.0 63.75396 2501.0 85.171417 3079.0 92.378548 3450.0 155.943726 2734.0 201.934006 2528.0 220.651627 3400.0 224.11084 2736.0 251.765579 2701.0 262.87381 2674.0 335.826263 2685.0 371.13443 4832.0 429.667877 2779.0 442.209625 2573376.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124412 PEPMASS=418.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2,4,6-trimethylphenyl)aceta mide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2c(C)cc(C)cc2C)c2ccccc12 INCHI=InChI=1S/C25H29N3O3/c1-6-27(7-2)25(31)20-14-23(30)28(21-11-9-8-10-19(20)21)15-22(29)26-24-17(4)12-16(3)13-18(24)5/h8-14H,6-7,15H2,1-5H3,(H,26,29) INCHIAUX=VKBNAMMCTUJFJE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124412 SCANS=21976 73.9646 2813.0 77.680473 2511.0 105.389343 2071.0 108.622269 3566.0 128.050613 26392.0 142.662964 2694.0 144.0457 17817.0 146.061829 3843.0 156.046021 5951.0 157.053665 19487.0 158.02565 10667.0 172.041 5136.0 174.05722 2771.0 176.035782 5656.0 184.04097 46384.0 215.119553 4764.0 229.135147 5223.0 243.114334 26753.0 257.129974 51361.0 259.10907 40697.0 259.165985 2807.0 261.547852 2515.0 266.010071 2538.0 283.109283 3374.0 298.430786 2814.0 326.088104 2507.0 347.178009 21119.0 390.21991 3874.0 418.214539 134596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124413 PEPMASS=447.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1 INCHI=InChI=1S/C25H26N4O4/c1-17(30)26-18-9-11-19(12-10-18)27-23(31)16-29-22-8-4-3-7-20(22)21(15-24(29)32)25(33)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,30)(H,27,31) INCHIAUX=YHSXVQSQYZIOCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124413 SCANS=21977 56.050091 3682.0 56.701408 3295.0 67.055031 4537.0 69.070343 394851.0 70.065666 27119.0 73.945084 4549.0 82.06543 7435.0 84.081108 136047.0 86.096703 7836.0 96.081337 4537.0 98.096558 778194.0 104.277321 3870.0 106.065529 16816.0 108.080589 5684.0 112.075783 1189682.0 115.661888 3917.0 128.049637 67278.0 130.065186 155364.0 132.080643 4718.0 133.052353 35747.0 136.195999 3843.0 143.073349 4623.0 144.080704 7101.0 146.059845 20654.0 156.044312 67950.0 156.081207 14593.0 157.052567 7797.0 157.07608 5461.0 158.060104 343629.0 161.04808 4214.0 167.071762 6425.0 169.076019 175728.0 170.096848 5110.0 171.091949 6918.0 173.071472 3434.0 180.080765 14249.0 182.097427 13390.0 183.091385 16795.0 184.04068 4030.0 185.070953 35683.0 186.055054 491828.0 188.107941 4248.0 196.114578 5524.0 197.10675 8330.0 198.127411 8570.0 201.065521 7303.0 208.112137 19050.0 210.113953 7657.0 213.065765 90354.0 213.138397 20088.0 225.138611 317325.0 226.108994 6062.0 239.118256 7172.0 241.133347 106882.0 257.128357 1567753.0 260.463745 4193.0 269.128326 2299373.0 297.123199 4090735.0 310.154785 63879.0 374.765198 3785.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124414 PEPMASS=445.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1 INCHI=InChI=1S/C25H26N4O4/c1-17(30)26-18-9-11-19(12-10-18)27-23(31)16-29-22-8-4-3-7-20(22)21(15-24(29)32)25(33)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,30)(H,27,31) INCHIAUX=YHSXVQSQYZIOCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124414 SCANS=21978 55.165298 2708.0 58.84071 2728.0 60.544189 3128.0 68.678642 3215.0 69.487541 2901.0 73.961853 3326.0 75.015877 2608.0 76.524857 2856.0 86.747063 2576.0 104.297867 3835.0 105.046173 22724.0 106.053833 27502.0 128.050781 271631.0 131.038162 2719.0 133.040985 260517.0 142.06636 5429.0 144.04541 50921.0 146.061356 25413.0 149.07225 119148.0 156.045883 46538.0 157.053558 101575.0 157.993484 2863.0 159.02066 5160.0 172.040726 77771.0 174.056198 18203.0 175.051514 650306.0 184.040558 235079.0 185.048172 12937.0 202.052704 3172.0 225.13974 5570.0 226.123413 3600.0 227.119019 26441.0 232.349472 3122.0 237.103973 24337.0 239.119766 3359.0 241.135208 28003.0 255.114227 296157.0 269.130188 28600.0 271.109894 15122.0 285.599182 3269.0 295.108673 100403.0 354.271973 2930.0 445.188629 901537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124415 PEPMASS=469.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1 INCHI=InChI=1S/C25H26N4O4/c1-17(30)26-18-9-11-19(12-10-18)27-23(31)16-29-22-8-4-3-7-20(22)21(15-24(29)32)25(33)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,30)(H,27,31) INCHIAUX=YHSXVQSQYZIOCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124415 SCANS=21979 51.570862 2837.0 52.507092 2452.0 54.199108 2640.0 65.717842 2597.0 68.876427 2756.0 147.578064 3053.0 166.168579 2847.0 173.068512 4508.0 175.259827 3719.0 208.483002 13851.0 297.124817 3781.0 319.104401 48780.0 329.462158 3020.0 451.17337 52840.0 469.184448 3172033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124416 PEPMASS=491.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1 INCHI=InChI=1S/C25H26N4O4/c1-17(30)26-18-9-11-19(12-10-18)27-23(31)16-29-22-8-4-3-7-20(22)21(15-24(29)32)25(33)28-13-5-2-6-14-28/h3-4,7-12,15H,2,5-6,13-14,16H2,1H3,(H,26,30)(H,27,31) INCHIAUX=YHSXVQSQYZIOCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124416 SCANS=21980 71.841179 2941.0 78.911552 2409.0 88.001572 2722.0 104.292603 2920.0 109.538803 2660.0 128.050598 14969.0 133.040939 13273.0 149.072235 2778.0 158.511322 2618.0 175.05162 23102.0 184.040115 11460.0 255.114349 12109.0 295.108765 4002.0 349.230255 2661.0 445.188446 60895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124417 PEPMASS=434.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothio pheno[2,3-b]pyridine-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24) INCHIAUX=JOTBQNZRZAUSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124417 SCANS=21981 64.650482 2606.0 66.739212 2825.0 67.330009 3236.0 77.366821 2873.0 78.326271 2970.0 93.029709 2876.0 114.520538 2862.0 117.044746 18614.0 134.00618 24140.0 145.039688 17105.0 159.300598 2664.0 161.016739 195769.0 162.000473 6346.0 163.032425 65594.0 164.040115 16148.0 164.165573 2888.0 177.065994 18653.0 178.057251 4144.0 179.02742 4251.0 189.011703 621869.0 191.02739 91171.0 195.065338 4478.0 214.578201 3726.0 217.006027 31150.0 219.021942 6112.0 221.037857 705877.0 222.045303 4488.0 223.053482 385902.0 224.037445 15286.0 249.032562 376481.0 250.036545 4962.0 251.048004 18350.0 256.027527 3099.0 266.059204 84713.0 267.040436 35781.0 283.053436 3800.0 293.631409 2940.0 297.068573 4996.0 299.047363 4283.0 301.064178 4384.0 309.087372 5092.0 310.096191 3336.0 310.587555 3304.0 311.047516 11775.0 313.064148 13986.0 315.083313 7970.0 325.062744 5095.0 327.043427 10722.0 327.08197 4591.0 329.058929 13208.0 341.05957 10818.0 343.073944 16386.0 358.102203 3238.0 359.105957 17328.0 385.083618 6909.0 387.06546 2977.0 402.109131 4269.0 417.111023 939131.0 434.13739 157778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124418 PEPMASS=432.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothio pheno[2,3-b]pyridine-5-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24) INCHIAUX=JOTBQNZRZAUSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124418 SCANS=21982 60.54327 2661.0 66.750099 3255.0 137.024368 14455.0 149.017532 3459.0 152.646515 2392.0 153.019989 3841.0 162.026169 3811.0 163.033936 18020.0 185.415436 2630.0 187.658783 2511.0 206.01683 2781.0 216.093735 2541.0 219.024078 3907.0 221.03923 37907.0 222.299789 2584.0 264.044922 100228.0 415.097046 13616.0 432.123779 451214.0 433.108521 3361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124419 PEPMASS=456.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothio pheno[2,3-b]pyridine-5-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24) INCHIAUX=JOTBQNZRZAUSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124419 SCANS=21983 57.07185 2356.0 60.07642 2481.0 61.005619 2621.0 63.566761 2770.0 73.907944 2887.0 86.644279 2574.0 151.561356 2731.0 158.669357 2485.0 195.24675 2573.0 210.637054 5965.0 456.119568 705819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124420 PEPMASS=468.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3-amino-2-carbamoyl-6-methyl-4-(3,4,5-trimethoxyphenyl)-4,7-dihydrothio pheno[2,3-b]pyridine-5-carboxylate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(C)Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1 INCHI=InChI=1S/C20H23N3O6S/c1-8-12(20(25)29-5)13(14-15(21)17(18(22)24)30-19(14)23-8)9-6-10(26-2)16(28-4)11(7-9)27-3/h6-7,13,23H,21H2,1-5H3,(H2,22,24) INCHIAUX=JOTBQNZRZAUSBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124420 SCANS=21984 61.59304 2591.0 92.408249 2707.0 117.746132 2588.0 196.209259 2599.0 303.725159 2614.0 318.120667 2517.0 327.312805 2399.0 329.669128 2609.0 335.143463 2555.0 432.123993 22994.0 482.553619 2684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124421 PEPMASS=431.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,4-dioxo(1,3-thiazol idin-3-yl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 INCHI=InChI=1S/C20H15ClN2O5S/c1-11-2-4-13(5-3-11)22-18(24)9-23-19(25)17(29-20(23)26)7-12-6-15-16(8-14(12)21)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24)/b17-7+ INCHIAUX=APMHZTZEODCILM-REZTVBANSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124421 SCANS=21985 50.46587 2256.0 51.214218 2046.0 51.217812 2141.0 52.322559 2522.0 53.354771 2323.0 55.268131 2159.0 65.492104 2558.0 82.396187 2872.0 90.482788 2450.0 90.976646 64896.0 92.373749 2596.0 118.645973 2990.0 155.688095 2695.0 158.964066 20698.0 169.00415 3129.0 181.95842 3108.0 194.938995 2346.0 196.016205 5539.0 201.933578 2645.0 204.994339 12436.0 209.953674 161070.0 209.976761 20595.0 210.96106 28407.0 211.96907 99291.0 215.473907 2796.0 224.976883 5321.0 226.951233 46343.0 233.013397 11415.0 237.971985 120984.0 238.955505 5045.0 239.986176 3365.0 249.39183 2739.0 267.981873 5151.0 291.040466 3090.0 295.976562 26505.0 313.98761 154712.0 323.972351 65130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124422 PEPMASS=453.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,4-dioxo(1,3-thiazol idin-3-yl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 INCHI=InChI=1S/C20H15ClN2O5S/c1-11-2-4-13(5-3-11)22-18(24)9-23-19(25)17(29-20(23)26)7-12-6-15-16(8-14(12)21)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24)/b17-7+ INCHIAUX=APMHZTZEODCILM-REZTVBANSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124422 SCANS=21986 51.499481 2960.0 66.740356 3067.0 66.743927 2535.0 104.282677 3169.0 104.972633 2577.0 120.080544 3772.0 121.064499 3436.0 130.062485 2770.0 136.201309 3261.0 143.989456 3122.0 157.964355 3308.0 192.995193 4546.0 248.001175 3694.0 395.069458 28021.0 453.027283 3064156.0 471.035034 6515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124423 PEPMASS=429.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,4-dioxo(1,3-thiazol idin-3-yl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 INCHI=InChI=1S/C20H15ClN2O5S/c1-11-2-4-13(5-3-11)22-18(24)9-23-19(25)17(29-20(23)26)7-12-6-15-16(8-14(12)21)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24)/b17-7+ INCHIAUX=APMHZTZEODCILM-REZTVBANSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124423 SCANS=21987 53.91008 2603.0 54.555199 2609.0 68.995377 4317.0 73.131943 2786.0 73.962883 2782.0 82.409126 3317.0 86.988533 2667.0 92.995461 6033.0 106.066277 4268.0 133.351608 2427.0 144.832275 2913.0 168.98941 3286.0 178.990372 3321.0 181.960068 3494.0 189.066788 287229.0 192.988739 13440.0 210.962372 4309.0 212.979462 3083.0 240.9729 3337.0 260.001617 4990.0 266.985504 3670.0 267.984039 26237.0 292.983856 4075.0 295.978577 21738.0 342.980499 17494.0 346.029144 20999.0 408.971008 12416.0 428.975403 31686.0 429.030945 133446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124424 PEPMASS=465.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{5-[(6-chloro(2H-benzo[d]1,3-dioxolen-5-yl))methylene]-2,4-dioxo(1,3-thiazol idin-3-yl)}-N-(4-methylphenyl)acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 INCHI=InChI=1S/C20H15ClN2O5S/c1-11-2-4-13(5-3-11)22-18(24)9-23-19(25)17(29-20(23)26)7-12-6-15-16(8-14(12)21)28-10-27-15/h2-8H,9-10H2,1H3,(H,22,24)/b17-7+ INCHIAUX=APMHZTZEODCILM-REZTVBANSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124424 SCANS=21988 51.46833 2359.0 53.140049 2183.0 67.686867 2359.0 68.995323 12713.0 90.933258 14230.0 92.387047 2429.0 112.985321 4749.0 118.992378 3949.0 134.669235 2297.0 136.225174 2900.0 180.989288 2992.0 192.92865 8999.0 208.253525 10787.0 266.988251 2881.0 268.046539 2833.0 290.984497 3763.0 328.976837 2887.0 444.972931 3051.0 464.986877 5158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124425 PEPMASS=298.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20) INCHIAUX=RRONHWAVOYADJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124425 SCANS=21989 55.22105 1938.0 79.564217 2308.0 80.916367 23721.0 89.915031 2276.0 91.055321 2957.0 103.920227 3443.0 104.308647 3297.0 118.681824 3779.0 119.050217 3249.0 147.044861 96510.0 179.936844 3684.0 190.050797 334103.0 209.408585 5075.0 209.428452 2793.0 225.969681 2523.0 229.964432 23543.0 291.703552 2821.0 301.84198 2432.0 305.478394 2193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124426 PEPMASS=300.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20) INCHIAUX=RRONHWAVOYADJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124426 SCANS=21990 65.038849 14015.0 73.963432 2722.0 91.054283 712566.0 103.317398 2286.0 104.298012 2540.0 105.069397 2729.0 109.823547 2556.0 115.053963 12470.0 117.0569 2881.0 119.072563 5121.0 132.080566 24385.0 133.06424 3701.0 161.058075 2878.0 178.077484 14637.0 193.100876 37163.0 208.884476 2528.0 210.127258 141186.0 210.149902 5061.0 221.093597 2966.0 239.10675 9020.0 254.116821 4180.0 256.132782 72390.0 300.108246 2558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124427 PEPMASS=597.224 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20) INCHIAUX=RRONHWAVOYADJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124427 SCANS=21991 59.76503 2662.0 82.416946 3203.0 91.055603 3119.0 101.261047 3126.0 104.309891 3695.0 119.049553 6938.0 147.045105 122995.0 190.050873 635922.0 211.47316 2748.0 222.877472 2912.0 303.254822 3877.0 465.754425 2882.0 538.990967 2700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124428 PEPMASS=322.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N=C(O)OCc1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20) INCHIAUX=RRONHWAVOYADJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124428 SCANS=21992 56.08337 2182.0 66.75544 2609.0 91.054283 35423.0 92.391632 3300.0 110.103996 2137.0 118.678146 2964.0 120.849213 2176.0 136.235611 2447.0 142.062592 46887.0 157.998459 3015.0 164.420166 2386.0 170.9328 2502.0 175.036209 10541.0 278.114777 23848.0 300.246765 2659.0 322.104126 624284.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124429 PEPMASS=491.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CARMINIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O INCHI=InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 INCHIAUX=DGQLVPJVXFOQEV-NGOCYOHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124429 SCANS=21993 51.24807 3819.0 66.743782 5041.0 70.741547 3868.0 71.013092 22748.0 73.954292 4384.0 92.378189 5507.0 101.023483 8773.0 104.286873 3849.0 107.050331 40453.0 135.008469 4754.0 136.210754 3758.0 143.049728 8217.0 144.057831 5510.0 145.065399 4793.0 155.086411 4498.0 159.044739 9399.0 163.003189 20682.0 168.057373 29411.0 169.065277 27048.0 171.04454 9381.0 171.081406 8268.0 175.03981 8507.0 179.540741 3760.0 181.065216 36401.0 182.073273 39741.0 183.081238 207661.0 185.060577 8731.0 187.039749 49033.0 188.047684 4111.0 189.055542 5873.0 190.998108 9154.0 195.044922 5661.0 195.081635 8368.0 196.053284 27530.0 197.06076 35050.0 198.067841 6407.0 199.041519 5066.0 199.075714 55896.0 200.048019 17112.0 201.054657 8553.0 209.060547 78978.0 210.066605 14114.0 211.039429 25416.0 211.076263 78196.0 212.048065 51110.0 213.055176 33953.0 214.062378 9205.0 215.034439 38100.0 215.071426 23587.0 221.061371 4621.0 222.067596 4235.0 223.077103 8432.0 224.047226 23592.0 225.055695 107052.0 226.062729 53305.0 227.035294 38736.0 227.071152 274882.0 228.042313 44522.0 229.049805 5591.0 237.05545 56399.0 238.063095 17964.0 239.035156 7897.0 239.070938 53270.0 240.042953 82447.0 241.050461 131883.0 242.025665 6961.0 242.058289 220522.0 243.065674 56737.0 249.055588 6736.0 251.071762 8094.0 252.04451 4650.0 253.050507 169158.0 254.057968 82874.0 255.030869 48377.0 255.066116 191680.0 256.037689 176434.0 257.04483 75152.0 265.050201 28355.0 266.057953 5254.0 267.033173 8693.0 267.066071 61488.0 268.03772 42890.0 269.045319 430749.0 269.740997 4854.0 270.053284 1201010.0 271.061127 567199.0 277.048859 6842.0 279.065308 7226.0 280.037994 17484.0 281.045471 214930.0 282.052826 109274.0 283.0271 14770.0 283.060852 282369.0 284.032593 290813.0 285.040222 413866.0 286.048584 73686.0 293.045746 74719.0 294.053345 16661.0 295.061066 84875.0 296.031708 13321.0 297.040436 304601.0 298.048126 1901189.0 299.055878 2044288.0 300.063629 6001.0 302.042511 6824.0 307.060394 14349.0 309.040527 179573.0 310.047729 50859.0 311.020996 9317.0 311.055817 241289.0 312.064148 32696.0 313.035065 44860.0 313.070038 9920.0 314.042999 51920.0 321.040497 113991.0 322.048676 23051.0 323.056183 39733.0 324.026184 28953.0 325.035675 46000.0 326.043213 16912.0 327.051025 1141516.0 328.058746 22849.0 329.067139 6884.0 330.038452 82396.0 335.053711 8372.0 337.035278 7548.0 338.042755 8005.0 339.050934 254870.0 340.055481 4390.0 341.066803 17796.0 351.050446 32125.0 353.068237 9453.0 357.061584 746600.0 363.05249 5091.0 369.061066 63452.0 371.03894 21148.0 387.071777 21004.0 393.062164 5578.0 399.071228 17831.0 401.048859 6844.0 411.07373 5202.0 429.082153 163452.0 447.093506 2902787.0 473.074066 34168.0 491.083344 3330390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124430 PEPMASS=493.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CARMINIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O INCHI=InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 INCHIAUX=DGQLVPJVXFOQEV-NGOCYOHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124430 SCANS=21994 54.880112 2966.0 55.01823 7279.0 57.033821 6810.0 61.028721 6234.0 63.21666 3944.0 66.734062 4392.0 69.033768 13610.0 72.961853 2841.0 73.028687 11202.0 73.944077 3191.0 81.033813 5744.0 83.012833 7669.0 85.028526 22881.0 88.284149 3149.0 92.367401 4513.0 97.028267 3210.0 103.038849 33437.0 110.168678 3116.0 115.128212 2856.0 133.028061 6637.0 137.023315 3997.0 159.043839 5874.0 169.06546 3950.0 181.064392 3800.0 185.024811 4750.0 187.038742 64177.0 189.053696 5810.0 197.060638 22969.0 199.0392 3816.0 209.059631 4912.0 213.053925 16025.0 215.033249 36859.0 215.068741 6442.0 221.058884 3363.0 225.054581 62690.0 231.028595 5807.0 235.038757 5230.0 237.053757 13931.0 239.069946 7581.0 241.020126 5820.0 241.048965 113056.0 242.056747 4078.0 243.028763 15737.0 243.064301 70983.0 247.023697 4349.0 249.053497 5748.0 253.048965 150207.0 255.028809 4994.0 255.065109 3881.0 257.045227 4340.0 263.033447 19983.0 263.069641 13526.0 265.049255 12406.0 267.031219 6218.0 267.064636 51508.0 269.009979 5409.0 269.042542 42952.0 270.051056 5098.0 271.059509 258634.0 273.052948 4016.0 277.047272 10293.0 279.063599 14425.0 281.044006 152575.0 281.077118 10034.0 285.038635 15040.0 291.028015 40146.0 291.065125 23894.0 293.044464 18623.0 294.051178 4618.0 295.059448 100148.0 297.03894 86388.0 298.045868 5520.0 299.054504 128010.0 305.04245 6846.0 307.022675 3478.0 307.060455 22652.0 309.038788 160256.0 309.075043 11620.0 319.023926 5529.0 319.059113 36335.0 321.039215 13649.0 322.044373 5107.0 323.054413 79898.0 325.033539 233983.0 326.041229 7381.0 327.049683 81009.0 333.036774 4476.0 335.053833 20304.0 336.987213 6949.0 337.033142 192972.0 337.069061 8784.0 339.049225 5922.0 341.028748 16801.0 343.044006 38679.0 347.05423 36197.0 349.033966 28984.0 351.050018 55730.0 353.028473 13194.0 355.044159 554118.0 359.041382 12594.0 363.048645 16045.0 365.065002 12554.0 367.043976 5255.0 371.037048 6029.0 373.054657 646897.0 375.049988 30550.0 379.044128 113248.0 391.044037 39917.0 393.059387 4796.0 397.054718 178725.0 403.043182 76550.0 409.054535 143770.0 421.054535 149944.0 427.003265 5412.0 427.065582 114340.0 439.065308 78611.0 449.697968 3649.0 457.074951 44159.0 493.095062 12253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124431 PEPMASS=515.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CARMINIC ACID CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O INCHI=InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 INCHIAUX=DGQLVPJVXFOQEV-NGOCYOHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124431 SCANS=21995 51.82214 2513.0 53.650379 2917.0 69.215187 2422.0 72.475616 2500.0 73.94342 3040.0 126.127586 2423.0 143.031372 29844.0 209.840393 4656.0 377.025421 3557.0 395.037354 23337.0 419.037598 11997.0 425.044495 4028.0 461.046997 15382.0 478.979126 5880.0 479.058197 195736.0 497.06839 480406.0 515.079163 715099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124432 PEPMASS=491.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CARMINIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O INCHI=InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 INCHIAUX=DGQLVPJVXFOQEV-NGOCYOHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124432 SCANS=21996 54.207088 2364.0 72.752312 2739.0 79.236366 2264.0 100.183647 2552.0 111.772362 2327.0 113.398613 2516.0 136.481613 2648.0 161.256546 2879.0 227.071457 3153.0 256.037933 3967.0 269.044952 4449.0 270.053741 20483.0 271.061127 5041.0 283.060883 3610.0 285.040466 3132.0 298.048767 26111.0 299.056549 36369.0 311.057068 3799.0 327.050812 12795.0 357.061432 14138.0 447.09317 48725.0 491.082062 45811.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124433 PEPMASS=983.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CARMINIC ACID CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(O)c1C2=O INCHI=InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1 INCHIAUX=DGQLVPJVXFOQEV-NGOCYOHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124433 SCANS=21997 73.96418 4587.0 104.299477 5661.0 165.383728 3978.0 183.081635 4886.0 227.072449 5238.0 255.066971 6505.0 269.046478 6774.0 270.052002 45547.0 271.061798 23258.0 281.046082 9818.0 283.061218 15183.0 284.032013 18424.0 285.041382 22631.0 297.04126 15046.0 298.048309 107411.0 299.056366 114669.0 309.040619 5207.0 311.056213 21487.0 321.041718 6753.0 327.050873 65384.0 339.05188 17065.0 357.062164 35181.0 369.063171 6761.0 378.133301 5456.0 390.725555 4334.0 447.091858 46225.0 491.083282 510280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124434 PEPMASS=369.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bio2_000792 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)CC(=O)C=Cc2cccc(O)c2OC)cc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-7-14(12-19(20)25)6-9-16(22)13-17(23)10-8-15-4-3-5-18(24)21(15)27-2/h3-12,24-25H,13H2,1-2H3 INCHIAUX=VZMSCIKIANDZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124434 SCANS=21998 53.038921 3843.0 53.380909 3011.0 55.018349 3764.0 63.023602 6516.0 66.744263 3608.0 68.997421 86994.0 71.013077 5670.0 73.954018 2977.0 78.046539 6333.0 79.054466 6200.0 82.397667 4341.0 89.038673 208461.0 89.044907 6821.0 91.054314 51848.0 94.041229 4504.0 95.048912 4877.0 103.054428 24262.0 105.069778 21878.0 106.041603 7806.0 107.048553 4026.0 115.054092 27718.0 117.03344 877832.0 119.049004 56937.0 122.035873 16203.0 124.051361 2997.0 129.04512 3892.0 129.069733 5676.0 131.049255 24737.0 133.064484 19339.0 134.036163 53125.0 134.05986 7135.0 135.043732 73276.0 136.051895 211029.0 137.059586 164122.0 139.054077 4609.0 143.049179 26348.0 145.028366 2323905.0 146.036118 135146.0 147.04451 6431.0 149.059692 305437.0 151.038864 134633.0 151.052643 6250.0 151.075119 183182.0 157.06424 7888.0 157.144669 4174.0 158.060562 7638.0 159.042618 4107.0 160.051834 18907.0 160.075607 13709.0 161.059586 424357.0 162.031342 26472.0 162.067047 7510.0 163.038803 52445.0 165.069595 54809.0 167.049805 11908.0 175.075241 335033.0 176.045898 5540.0 177.054474 1775578.0 179.069534 14250.0 181.065109 6005.0 182.072723 22803.0 184.052704 5117.0 185.059143 24943.0 185.399963 4253.0 186.039032 3409.0 186.055222 41177.0 186.690659 3168.0 191.069595 3399.0 193.048615 7867.0 193.064758 85547.0 194.072815 6301.0 199.075928 5536.0 201.054001 4019.0 201.115097 13701.0 202.121429 11908.0 203.069946 49264.0 204.041306 6116.0 209.059662 3920.0 210.067856 59422.0 210.550552 3189.0 211.992752 5352.0 212.04686 4406.0 213.054794 41949.0 217.085464 21083.0 219.064789 157122.0 221.059372 127144.0 221.080414 10792.0 222.06691 6870.0 225.090668 204498.0 227.070618 25770.0 229.04953 3928.0 231.079987 4520.0 238.061722 44263.0 239.069489 16139.0 242.09494 4230.0 245.080444 309715.0 253.08551 220181.0 254.093201 20134.0 255.065628 11917.0 259.09671 57560.0 261.673035 3434.0 268.072632 4621.0 270.088623 21173.0 283.095581 7448.0 284.101562 4658.0 285.111633 1013908.0 287.067902 4161.0 299.127136 84242.0 311.088867 4115.0 323.132294 3967.0 341.148865 46672.0 351.126526 3936.0 369.132843 449140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124435 PEPMASS=367.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bio2_000792 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)CC(=O)C=Cc2cccc(O)c2OC)cc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-7-14(12-19(20)25)6-9-16(22)13-17(23)10-8-15-4-3-5-18(24)21(15)27-2/h3-12,24-25H,13H2,1-2H3 INCHIAUX=VZMSCIKIANDZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124435 SCANS=21999 82.400223 3390.0 83.013657 41213.0 117.318733 2147.0 130.042542 2263.0 132.021606 22202.0 133.029602 3031.0 134.037262 403717.0 149.060654 195328.0 149.074234 6136.0 158.037201 99613.0 158.051285 3765.0 160.016495 99708.0 161.024368 14814.0 171.045685 2527.0 173.060532 88870.0 175.039932 91400.0 176.048615 3438.0 180.06694 10615.0 191.071487 4727.0 201.019028 19798.0 201.531601 2426.0 202.027298 11808.0 208.964966 5533.0 217.05043 95310.0 255.113754 2964.0 266.035736 2430.0 279.115906 2562.0 300.228455 2915.0 321.127045 4774.0 323.141632 2976.0 349.119659 16457.0 367.125549 126544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124436 PEPMASS=391.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bio2_000792 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)CC(=O)C=Cc2cccc(O)c2OC)cc1O INCHI=InChI=1S/C21H20O6/c1-26-20-11-7-14(12-19(20)25)6-9-16(22)13-17(23)10-8-15-4-3-5-18(24)21(15)27-2/h3-12,24-25H,13H2,1-2H3 INCHIAUX=VZMSCIKIANDZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124436 SCANS=22000 51.495071 2362.0 56.992809 2408.0 63.025902 2610.0 68.569672 2501.0 82.402733 2627.0 104.289581 3732.0 120.899147 2295.0 144.788101 2430.0 149.023407 14409.0 163.385559 2887.0 203.817749 2640.0 208.406799 12072.0 232.593536 2641.0 260.305511 2932.0 376.093628 3141.0 391.114777 2596121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124437 PEPMASS=303.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monomyristin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OCC(O)CO INCHI=InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3 INCHIAUX=DCBSHORRWZKAKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124437 SCANS=22001 53.002918 32999.0 55.054939 236200.0 57.03421 168210.0 57.07058 1906966.0 67.054893 458839.0 69.070602 348984.0 71.086166 1466130.0 81.070374 578169.0 82.39695 34510.0 83.086014 210171.0 85.003899 33588.0 85.101784 506129.0 95.085922 1000043.0 96.8927 33670.0 97.101463 248720.0 108.871323 35256.0 109.101418 407643.0 111.117157 213556.0 119.367943 36601.0 121.364777 41005.0 123.11721 261735.0 128.577744 34651.0 137.132401 173849.0 150.565491 31787.0 151.1483 35259.0 157.964508 43555.0 163.747177 33520.0 211.205368 1124324.0 218.67627 39526.0 229.21611 144537.0 278.815826 34767.0 285.242096 2074655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124438 PEPMASS=285.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monomyristin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OCC(O)CO INCHI=InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3 INCHIAUX=DCBSHORRWZKAKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124438 SCANS=22002 50.17411 19899.0 53.002911 92071.0 55.05489 386904.0 55.163769 23818.0 57.03418 1351396.0 57.07058 3059198.0 59.879681 19971.0 66.748711 23994.0 67.054909 647607.0 69.070503 597989.0 71.086143 1820363.0 75.044563 39485.0 79.054688 42401.0 81.070389 772361.0 83.086067 257150.0 85.1017 747740.0 89.06002 144286.0 92.3815 23350.0 95.085953 1057929.0 97.101486 206604.0 103.07563 98787.0 104.290413 25828.0 109.101646 433854.0 111.116982 145076.0 121.101433 30811.0 123.116753 179080.0 137.132324 104507.0 151.148071 21870.0 157.979706 28459.0 211.205521 338279.0 217.501083 21659.0 229.215851 337571.0 280.137848 24721.0 285.241943 6813173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124439 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-METHYLGLUTARIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=AQYCMVICBNBXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124439 SCANS=22003 71.013634 33843.0 73.029243 65095.0 73.946648 36786.0 83.050194 1270900.0 101.060921 6669777.0 104.27832 35786.0 115.737549 33661.0 116.360191 33792.0 127.04007 327600.0 145.050751 861144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124440 PEPMASS=452.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1OC INCHI=InChI=1S/C22H21N5O4S/c1-13-4-7-15(8-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-14-6-9-16(30-2)17(10-14)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=FXOQXDOECXRMKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124440 SCANS=22004 54.482971 3260.0 91.012703 3230.0 92.364326 3910.0 104.267776 4357.0 105.069527 4906.0 114.299263 3802.0 118.06485 4235.0 130.065506 28336.0 130.075043 4397.0 131.073013 4483.0 134.06015 5866.0 134.641296 4079.0 135.026062 3251.0 135.0681 4801.0 136.186783 4627.0 145.075623 7168.0 146.08345 4134.0 148.039047 14981.0 148.075821 7870.0 150.037216 4368.0 157.07605 16321.0 158.060043 16418.0 159.067673 5466.0 162.037231 178406.0 162.054306 26276.0 163.062637 26656.0 164.053131 22393.0 164.067703 3450.0 169.076111 6349.0 172.086823 47297.0 174.036819 6152.0 175.032455 23497.0 177.078384 12278.0 183.078888 3333.0 184.086975 12646.0 185.094406 13144.0 185.366547 3675.0 189.047974 157464.0 190.032104 181558.0 193.043106 84207.0 198.066513 17558.0 202.043472 45263.0 208.324692 15861.0 211.074707 6756.0 212.081741 591342.0 213.089813 58439.0 216.058914 112712.0 217.042862 7343.0 226.043228 4756.0 227.092728 4689.0 227.893707 3277.0 230.038086 327301.0 237.076859 7344.0 238.084579 62183.0 239.092316 11160.0 244.053696 1872169.0 253.054367 18442.0 256.039612 4744.0 257.048798 149125.0 262.063965 55785.0 271.064453 1121477.0 299.059418 2555750.0 352.496796 4360.0 403.847992 3446.0 439.181091 3624.0 452.13974 16794.0 468.413513 4325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124441 PEPMASS=450.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1OC INCHI=InChI=1S/C22H21N5O4S/c1-13-4-7-15(8-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-14-6-9-16(30-2)17(10-14)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=FXOQXDOECXRMKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124441 SCANS=22005 57.975231 161670.0 65.014107 190054.0 65.998123 114044.0 67.434776 2745.0 68.013687 12954.0 71.67263 2606.0 73.081467 2954.0 78.561951 2929.0 92.025284 98732.0 92.379784 2978.0 92.386391 3311.0 93.00914 11929.0 93.621948 3088.0 95.024452 2885.0 95.977783 3464.0 96.985977 6312.0 118.660828 3282.0 122.023979 3359.0 131.061386 4326.0 135.030777 5441.0 136.105316 2913.0 138.985001 3402.0 155.061188 1027383.0 156.056824 23074.0 156.818924 2853.0 157.974365 3149.0 161.011902 15600.0 163.358307 3080.0 176.034744 27158.0 182.071686 61326.0 187.03302 46392.0 193.991241 60666.0 197.058975 76417.0 198.066711 28758.0 208.007324 25028.0 209.015045 47011.0 214.043625 12714.0 223.061676 7017.0 224.038437 76000.0 225.077896 834867.0 228.022858 40893.0 230.0392 4150.0 236.070068 17142.0 237.077347 5936.0 241.072525 19185.0 247.465836 2960.0 255.034332 316303.0 256.042206 360235.0 257.050049 221743.0 269.050293 35242.0 271.065521 72449.0 278.548218 3096.0 297.044891 77622.0 318.099701 6741.0 346.094452 52122.0 371.721863 3334.0 376.141266 46917.0 450.124237 435770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124442 PEPMASS=474.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1OC INCHI=InChI=1S/C22H21N5O4S/c1-13-4-7-15(8-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-14-6-9-16(30-2)17(10-14)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=FXOQXDOECXRMKB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124442 SCANS=22006 55.646721 2827.0 64.222893 2851.0 66.733917 2515.0 68.129333 2526.0 70.663239 2623.0 71.002533 2575.0 74.142479 2686.0 82.384872 2607.0 104.274063 2725.0 157.954819 3114.0 195.801468 2969.0 200.655548 2776.0 210.264542 6257.0 220.608368 2728.0 249.074081 4069.0 279.030731 127417.0 280.038574 38551.0 281.046631 14703.0 321.041168 18825.0 430.094116 5375.0 458.088806 22789.0 473.611877 12333.0 474.120392 2675559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124443 PEPMASS=633.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC141540 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15-,20?,21+,22-,24?,25?,26+,27?,29?/m0/s1 INCHIAUX=VJJPUSNTGOMMGY-SEMSPOPGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124443 SCANS=22007 55.018372 22710.0 57.033981 15793.0 57.585609 3241.0 58.005341 3841.0 58.87035 2614.0 59.013302 5434.0 63.36319 2799.0 66.747437 3297.0 68.99791 3130.0 71.01355 38668.0 83.013618 34590.0 85.029213 117337.0 92.386887 3722.0 95.013718 46992.0 99.008621 47764.0 101.023781 3549.0 113.024269 244043.0 115.04039 4140.0 121.029083 28003.0 123.008621 12954.0 127.039757 151200.0 138.032089 13496.0 143.034515 13085.0 145.050262 69549.0 153.055389 17948.0 157.065704 5592.0 176.878983 3392.0 187.060684 46824.0 204.063248 23676.0 205.072769 4343.0 221.059433 5333.0 223.076797 3719.0 225.055664 4261.0 249.055679 4006.0 251.070847 17885.0 265.049652 3943.0 277.050629 13613.0 278.058044 3298.0 279.06604 75547.0 280.072388 4132.0 281.080139 10522.0 293.046326 4894.0 307.061188 135424.0 307.095062 4682.0 309.077148 12384.0 321.039886 19252.0 321.078369 5784.0 322.083527 25026.0 337.108185 128003.0 351.05072 47283.0 353.10141 4382.0 366.075897 5679.0 367.082855 4860.0 371.112457 25078.0 381.0979 334509.0 397.129669 39373.0 421.128815 15479.0 441.117035 14567.0 525.172607 4668.0 587.176941 113266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124444 PEPMASS=611.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC141540 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15-,20?,21+,22-,24?,25?,26+,27?,29?/m0/s1 INCHIAUX=VJJPUSNTGOMMGY-SEMSPOPGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124444 SCANS=22008 82.262169 3179.0 92.372864 3057.0 115.054497 3566.0 118.474182 2948.0 124.953979 2716.0 146.343903 3001.0 153.070084 3517.0 173.059433 3691.0 181.048584 3136.0 185.059647 61230.0 198.856705 3542.0 213.116501 3491.0 229.048187 24829.0 239.070358 44871.0 262.061493 5172.0 267.063934 4390.0 275.071381 4095.0 277.084595 4280.0 283.06012 5957.0 284.06781 4319.0 290.055573 4129.0 292.071442 3846.0 395.919189 3195.0 405.094421 107091.0 405.154388 6284.0 450.495544 2905.0 573.191406 3240.0 611.172852 1836528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124445 PEPMASS=589.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NSC141540 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15-,20?,21+,22-,24?,25?,26+,27?,29?/m0/s1 INCHIAUX=VJJPUSNTGOMMGY-SEMSPOPGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124445 SCANS=22009 50.091351 2795.0 50.464809 3134.0 51.21064 2509.0 66.74086 3199.0 69.033867 37862.0 73.02874 4613.0 81.033798 17659.0 83.04937 4097.0 85.028557 42940.0 90.271431 3051.0 97.028389 6627.0 99.04409 3764.0 103.054123 21637.0 107.04882 3765.0 109.028847 4406.0 115.054169 242928.0 117.06987 26684.0 127.038979 18815.0 127.054321 11489.0 128.061874 16060.0 129.069733 48976.0 131.048477 3664.0 135.889587 3202.0 140.87674 3290.0 141.03421 3998.0 143.049118 179314.0 145.050476 6008.0 145.064545 6504.0 155.048874 29756.0 161.060028 16029.0 164.869049 3622.0 173.059692 258356.0 181.065811 4363.0 185.059647 1941963.0 186.063156 5961.0 189.054855 7171.0 189.075439 4844.0 197.942535 3472.0 199.037781 96078.0 201.055206 23590.0 208.950226 14031.0 217.049591 17011.0 227.032608 26675.0 229.049362 1581771.0 235.078003 3402.0 239.06987 5938.0 247.059235 87239.0 383.111694 26183.0 517.729492 3475.0 539.51709 3763.0 589.178894 7006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124446 PEPMASS=623.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NSC141540 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O INCHI=InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11?,15-,20?,21+,22-,24?,25?,26+,27?,29?/m0/s1 INCHIAUX=VJJPUSNTGOMMGY-SEMSPOPGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124446 SCANS=22010 50.003719 2730.0 51.358452 2786.0 73.016457 2570.0 73.956131 3305.0 82.404823 2792.0 82.689903 2430.0 92.382591 3089.0 112.358727 2909.0 144.956406 2714.0 147.395279 2762.0 205.249481 2797.0 236.468185 2790.0 278.028442 2840.0 284.368469 3264.0 381.587738 2900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124447 PEPMASS=291.195 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Octinoxate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 INCHI=InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+ INCHIAUX=YBGZDTIWKVFICR-JLHYYAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124447 SCANS=22011 53.002651 2621.0 53.03912 4329.0 55.129719 2331.0 57.07037 98791.0 66.046959 4594.0 71.085892 102057.0 73.300011 2398.0 79.05452 49291.0 81.78981 2211.0 90.603317 2416.0 92.379898 3925.0 103.054237 43529.0 105.069923 38209.0 109.064407 3837.0 118.04126 75469.0 133.064835 751658.0 137.059738 13838.0 161.059738 1725421.0 179.070221 621562.0 214.873199 2577.0 291.156494 3282.0 291.191223 4497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124448 PEPMASS=539.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)ccc(Cl)c2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(24-21(29)10-11-22(30)26(24)32-15)12-13-31-23(35)14-34-27(36)20-5-3-2-4-19(20)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=ZJZNVYNQZANQOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124448 SCANS=22012 69.052788 3461.0 77.772583 3792.0 78.034126 6051.0 80.26989 3444.0 90.596657 3726.0 91.054077 4828.0 98.447594 3323.0 102.033447 3575.0 105.033562 7230.0 116.049522 195616.0 129.044968 4014.0 130.028839 777295.0 134.060074 53017.0 138.011688 4343.0 140.278519 4156.0 141.01033 3373.0 156.08197 4055.0 157.075821 15226.0 163.005508 20804.0 163.989166 5459.0 166.005676 49702.0 178.07811 5352.0 181.017151 4071.0 190.041733 22750.0 190.064896 23316.0 191.049484 118814.0 191.07254 71697.0 205.075958 61719.0 206.061279 12809.0 206.083633 84951.0 210.994843 3644.0 214.039047 3963.0 216.067825 35423.0 218.085114 4503.0 224.024643 5615.0 226.017761 160669.0 226.041718 252184.0 227.049011 8909.0 233.070877 1759509.0 234.078613 811087.0 239.036041 4496.0 240.04512 33796.0 241.05278 109526.0 242.036514 201321.0 243.045151 14040.0 251.037064 39331.0 252.04628 4686.0 253.028442 5507.0 267.031677 22099.0 268.0401 65656.0 269.047485 2898667.0 297.042358 2493573.0 310.074432 77386.0 340.520447 3624.0 342.527588 3227.0 434.178436 3312.0 539.079529 28216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124449 PEPMASS=537.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(4,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)ccc(Cl)c2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(24-21(29)10-11-22(30)26(24)32-15)12-13-31-23(35)14-34-27(36)20-5-3-2-4-19(20)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=ZJZNVYNQZANQOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124449 SCANS=22013 54.050209 2332.0 55.18515 2559.0 61.094471 2171.0 68.449226 2901.0 71.0242 2896.0 74.423317 2981.0 86.643929 2665.0 92.423851 2995.0 104.330994 3092.0 118.706306 3455.0 192.989288 2937.0 197.988678 3382.0 206.743774 2886.0 209.077698 8722.0 216.988571 2993.0 222.055374 2852.0 224.071335 14972.0 226.042374 3934.0 241.029968 89383.0 242.037674 14345.0 255.033493 4345.0 265.13913 3312.0 266.983032 3337.0 267.01123 9725.0 316.982422 2947.0 344.725342 2804.0 382.11734 3045.0 453.246094 2511.0 464.383392 3066.0 537.065552 464886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124450 PEPMASS=561.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(4,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)ccc(Cl)c2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(24-21(29)10-11-22(30)26(24)32-15)12-13-31-23(35)14-34-27(36)20-5-3-2-4-19(20)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=ZJZNVYNQZANQOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124450 SCANS=22014 56.96545 4203.0 57.16589 3476.0 80.469452 2612.0 124.041199 2970.0 130.967255 2748.0 189.833282 3380.0 376.233032 3228.0 431.386414 3519.0 547.156372 3314.0 561.062195 2032945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124451 PEPMASS=573.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[2-(4,7-dichloro-2-methylindol-3-yl)ethyl]-2-[4-(4-chlorophenyl)-1-oxo(2-hyd rophthalazin-2-yl)]acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2c(Cl)ccc(Cl)c2c1CCN=C(O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O INCHI=InChI=1S/C27H21Cl3N4O2/c1-15-18(24-21(29)10-11-22(30)26(24)32-15)12-13-31-23(35)14-34-27(36)20-5-3-2-4-19(20)25(33-34)16-6-8-17(28)9-7-16/h2-11,32H,12-14H2,1H3,(H,31,35) INCHIAUX=ZJZNVYNQZANQOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124451 SCANS=22015 82.429367 3498.0 92.413849 3149.0 92.739899 2894.0 104.322609 3922.0 130.417191 2598.0 146.9608 2611.0 164.926971 14494.0 174.955856 6499.0 208.065201 4706.0 208.088165 19092.0 224.071762 4618.0 241.030029 61860.0 242.037659 5934.0 242.432419 2509.0 242.942307 3785.0 242.985703 3236.0 257.99057 15575.0 266.985718 5626.0 290.988098 5207.0 300.902527 5271.0 328.978729 2675.0 340.982361 5449.0 359.980652 19367.0 368.890717 3931.0 378.979645 14403.0 390.977448 2727.0 391.62674 2648.0 428.974457 17553.0 448.981262 16158.0 468.985352 13097.0 532.979675 3407.0 537.065308 223400.0 552.969604 3618.0 572.977295 13171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124452 PEPMASS=334.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=KPSQDRZBAIQMCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124452 SCANS=22016 57.045269 5491.0 58.995411 5264.0 82.390846 3185.0 84.985817 19671.0 89.640427 3345.0 97.044998 29632.0 106.040413 4770.0 107.023773 4265.0 108.055687 12569.0 109.044647 58979.0 110.052368 3175.0 111.048347 11162.0 122.039932 14736.0 124.055794 242883.0 126.012421 6527.0 133.050766 4871.0 135.047699 36955.0 137.045639 94886.0 139.991241 42101.0 140.027771 5456.0 149.045578 115210.0 150.036057 24114.0 150.053558 146788.0 150.996185 44682.0 151.061279 326779.0 152.027298 13997.0 152.0504 11808.0 153.022446 13134.0 154.006668 6340.0 161.045792 17406.0 162.053619 81139.0 163.061157 118260.0 164.069489 4289.0 165.074173 5098.0 168.02243 74884.0 170.038269 15790.0 177.022675 6454.0 181.01767 1117876.0 182.025192 24307.0 182.234589 4118.0 183.033249 20499.0 186.0327 6908.0 195.033371 2681563.0 209.274063 6744.0 213.043533 23473.0 222.043961 15889.0 223.028152 3032009.0 232.095795 5803.0 233.099228 15363.0 236.060318 23630.0 316.06546 15652.0 334.076294 123137.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124453 PEPMASS=332.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=KPSQDRZBAIQMCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124453 SCANS=22017 57.975128 51720.0 65.014107 4399.0 65.998207 12255.0 66.009308 2940.0 77.186783 2647.0 79.029877 85155.0 82.635559 2708.0 84.340752 2957.0 92.025177 4097.0 92.38073 3266.0 93.367531 2669.0 106.040871 31628.0 122.035927 12669.0 125.017647 5279.0 134.0233 66619.0 135.037308 19159.0 137.004898 10811.0 138.013138 81145.0 147.031448 32804.0 149.028198 73645.0 149.046829 593760.0 151.993423 4051.0 152.028885 42256.0 154.013168 32322.0 157.149979 2986.0 160.038376 4493.0 162.00174 50184.0 162.054352 4756.0 165.042023 27384.0 165.995972 3345.0 179.003372 251570.0 180.011185 1105685.0 181.018967 619442.0 182.008209 175691.0 184.239777 3004.0 193.019119 67791.0 195.034668 162309.0 200.051086 9836.0 215.073685 14762.0 221.014099 89656.0 243.056534 11867.0 258.079742 147584.0 274.057831 3328.0 289.057251 10992.0 332.062469 528594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124454 PEPMASS=356.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12FN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=KPSQDRZBAIQMCM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124454 SCANS=22018 50.460789 2197.0 51.376831 1934.0 54.908291 2116.0 68.555923 2345.0 76.402138 2514.0 84.720772 2926.0 92.368294 2631.0 104.273033 2662.0 169.012085 2269.0 177.58432 2620.0 204.007141 33446.0 219.87085 3023.0 225.941025 2422.0 227.846024 2536.0 239.536697 2475.0 245.009628 4608.0 356.058044 1589352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124455 PEPMASS=600.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,2-diphenylacetylamino)-3-indol-3-yl-N-(4-iodophenyl)propanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(I)cc1)C(Cc1c[nH]c2ccccc12)N=C(O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C31H26IN3O2/c32-24-15-17-25(18-16-24)34-30(36)28(19-23-20-33-27-14-8-7-13-26(23)27)35-31(37)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,20,28-29,33H,19H2,(H,34,36)(H,35,37) INCHIAUX=ROACAFFEBODFFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124455 SCANS=22019 61.73402 3507.0 82.662514 3235.0 104.280701 3549.0 115.054268 33153.0 117.057167 34535.0 118.06517 34687.0 130.065063 247505.0 132.080734 617256.0 141.029816 3719.0 142.06517 90338.0 144.07991 12716.0 146.059875 41979.0 152.062057 97950.0 158.084167 7223.0 159.091614 1808121.0 159.875656 3798.0 160.075424 70299.0 165.069778 112623.0 166.077713 41897.0 167.085419 1322739.0 169.076233 74557.0 170.059998 80267.0 174.054901 4683.0 183.094208 4701.0 185.069183 3313.0 187.086441 211539.0 188.070114 35831.0 194.095932 7834.0 214.209488 3122.0 222.0914 18870.0 227.255783 3498.0 252.101776 19723.0 257.106415 7323.0 268.676239 3750.0 288.622314 4529.0 301.343719 3634.0 335.151489 4745.0 353.164215 669576.0 363.147858 13525.0 381.158783 152547.0 588.720886 3530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124456 PEPMASS=644.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,2-diphenylacetylamino)-3-indol-3-yl-N-(4-iodophenyl)propanamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(I)cc1)C(Cc1c[nH]c2ccccc12)N=C(O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C31H26IN3O2/c32-24-15-17-25(18-16-24)34-30(36)28(19-23-20-33-27-14-8-7-13-26(23)27)35-31(37)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,20,28-29,33H,19H2,(H,34,36)(H,35,37) INCHIAUX=ROACAFFEBODFFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124456 SCANS=22020 60.50285 3159.0 92.389389 3524.0 112.985474 3668.0 116.050301 6471.0 126.904823 740213.0 142.065857 21131.0 165.070511 30597.0 167.086166 249098.0 168.045563 24451.0 203.214722 3006.0 207.563019 6684.0 207.586716 13354.0 217.946945 172576.0 235.805969 3488.0 250.086075 7228.0 267.00528 3343.0 272.953796 14910.0 274.968201 47637.0 300.947662 128968.0 336.295044 3818.0 379.144348 5085.0 386.996521 3760.0 404.026764 175653.0 430.005646 133117.0 469.042023 57603.0 598.100159 238442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124457 PEPMASS=622.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2,2-diphenylacetylamino)-3-indol-3-yl-N-(4-iodophenyl)propanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(I)cc1)C(Cc1c[nH]c2ccccc12)N=C(O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C31H26IN3O2/c32-24-15-17-25(18-16-24)34-30(36)28(19-23-20-33-27-14-8-7-13-26(23)27)35-31(37)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,20,28-29,33H,19H2,(H,34,36)(H,35,37) INCHIAUX=ROACAFFEBODFFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124457 SCANS=22021 64.978287 3025.0 68.61264 2963.0 92.379181 3815.0 98.628212 2840.0 126.148933 3095.0 133.631989 3219.0 211.729904 3910.0 213.501831 3556.0 266.980469 3054.0 336.348633 2979.0 372.799805 3497.0 403.143341 5147.0 527.124146 3463.0 622.095093 1793358.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124458 PEPMASS=598.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(2,2-diphenylacetylamino)-3-indol-3-yl-N-(4-iodophenyl)propanamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Nc1ccc(I)cc1)C(Cc1c[nH]c2ccccc12)N=C(O)C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C31H26IN3O2/c32-24-15-17-25(18-16-24)34-30(36)28(19-23-20-33-27-14-8-7-13-26(23)27)35-31(37)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,20,28-29,33H,19H2,(H,34,36)(H,35,37) INCHIAUX=ROACAFFEBODFFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124458 SCANS=22022 63.440922 3293.0 66.750847 3268.0 66.847153 4296.0 67.408058 3202.0 72.008636 8776.0 80.856293 3825.0 81.993156 35658.0 92.386787 6664.0 101.771599 3710.0 108.50235 3463.0 116.050568 82209.0 118.665443 3965.0 126.804817 3685.0 126.905006 4418415.0 130.065964 7582.0 140.050308 51956.0 142.066315 131565.0 157.077164 5678.0 157.348877 4398.0 158.06102 7790.0 161.405533 3893.0 165.070938 263398.0 167.086594 1408513.0 168.045486 127631.0 175.655426 3670.0 185.070831 4572.0 188.541534 3912.0 207.082504 4890.0 215.492767 4036.0 217.947067 882457.0 243.926788 20331.0 245.941269 21514.0 250.087326 100140.0 262.085999 5497.0 264.470642 3586.0 272.952393 76405.0 274.968658 337658.0 299.940247 60358.0 300.947723 1114687.0 304.954468 4290.0 379.144714 31842.0 387.000305 93483.0 404.026398 1517501.0 430.005585 541172.0 469.042023 253122.0 492.789825 4075.0 598.099609 257323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124459 PEPMASS=437.194 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060" [M+2Na]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24- INCHIAUX=OZMHKRBQDGOIDU-IEXCSMOPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124459 SCANS=22023 53.757019 2819.0 73.513733 2365.0 77.870033 2616.0 82.395447 3301.0 95.337624 2519.0 100.658524 3303.0 104.283867 2978.0 158.796478 2533.0 210.245987 2635.0 212.06691 3003.0 372.199188 2699.0 426.488922 2715.0 437.192841 1845450.0 441.857849 2876.0 448.268066 2803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124461 PEPMASS=169.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc(C(=O)O)cc1=O INCHI=InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11) INCHIAUX=OEGWVZNGNUHUQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124461 SCANS=22025 54.034481 9710.0 55.029831 7173.0 55.765709 5643.0 60.117538 5161.0 65.014549 5555.0 65.998383 6953.0 68.01384 722698.0 81.045647 129721.0 83.501663 5413.0 96.032799 7090.0 104.479843 5500.0 124.557343 8147.0 124.671112 9505.0 124.839432 5937.0 124.936493 46043.0 125.035583 28107568.0 125.128464 33698.0 125.401947 10253.0 140.020279 6493.0 141.03038 7890.0 155.73761 6704.0 169.025314 642095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124462 PEPMASS=171.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc(C(=O)O)cc1=O INCHI=InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11) INCHIAUX=OEGWVZNGNUHUQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124462 SCANS=22026 53.026661 2903.0 53.93951 3333.0 55.054668 6132.0 55.934811 13517.0 56.05006 20064.0 57.045261 6260.0 58.029221 711265.0 68.013474 2568889.0 68.997704 3159.0 70.028976 4661.0 72.044769 97523.0 73.960777 2670.0 74.096916 2938.0 75.055801 4225.0 75.927467 2512.0 76.039581 43521.0 81.044952 341751.0 82.028954 25948.0 83.085716 29968.0 86.023827 85368.0 88.952507 5315.0 89.071053 79862.0 93.057632 2795.0 96.008072 13191.0 97.480453 2820.0 99.05529 305415.0 104.034416 5258.0 108.113129 2734.0 110.059868 2679.0 111.019188 2534.0 115.049797 3780.0 125.034447 177067.0 127.049889 34382.0 127.575706 2941.0 128.950729 13610.0 139.99704 5161.0 141.969986 3865.0 143.044937 76133.0 143.057617 2742.0 146.961121 4342.0 171.039871 2105700.0 171.148849 94111.0 171.165344 3895.0 189.049591 3164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124463 PEPMASS=339.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-methyl-2,6-dioxo-1,3-dihydropyrimidine-4-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc(C(=O)O)cc1=O INCHI=InChI=1S/C6H6N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h2H,1H3,(H,7,12)(H,10,11) INCHIAUX=OEGWVZNGNUHUQP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124463 SCANS=22027 82.419609 3067.0 93.71022 2120.0 97.91954 2329.0 123.4048 2247.0 124.680809 2230.0 125.035591 67779.0 128.501572 2193.0 142.201431 2030.0 151.94249 2259.0 169.025101 33313.0 258.643341 2394.0 355.628571 2159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124464 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124464 SCANS=22028 53.788212 2767.0 56.965199 161432.0 62.700581 2804.0 65.038872 41995.0 66.747803 2597.0 71.846893 2896.0 72.04464 3300.0 84.960114 11405.0 89.038429 47222.0 91.054298 571595.0 92.049492 20460.0 95.04882 3848.0 96.520279 14125.0 97.991211 53898.0 99.00322 11414.0 102.091232 2856.0 104.295097 3485.0 105.525459 63632.0 106.064949 19115.0 108.02813 5575.0 114.530769 5915.0 116.001984 20289.0 116.049377 832723.0 116.971359 3409.0 117.033463 39058.0 117.05722 122881.0 117.066757 4625.0 118.064987 5328716.0 118.396896 3618.0 122.019058 13699.0 128.541336 3984.0 131.036041 12692.0 132.044342 19285.0 134.05986 404388.0 139.03479 6806.0 144.04425 1318750.0 145.048126 24761.0 149.046951 14100.0 157.075653 12388.0 157.375778 3071.0 162.054718 2590781.0 201.997147 2866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124465 PEPMASS=160.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124465 SCANS=22029 62.842361 2460.0 82.065598 2469.0 92.099487 3487.0 113.92617 2611.0 115.7229 2854.0 116.050591 6432294.0 116.372673 2734.0 116.928528 41369.0 117.054413 4565.0 126.54554 2522.0 135.584991 2951.0 138.210846 2895.0 159.893707 34345.0 160.040405 520926.0 160.893097 10321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124466 PEPMASS=162.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124466 SCANS=22030 55.70491 2368.0 56.965229 48938.0 61.011162 3401.0 65.039078 21526.0 69.318428 2497.0 84.959793 14743.0 89.038689 25494.0 89.998611 3215.0 90.460121 3008.0 91.054321 346382.0 92.049461 11638.0 96.520279 4759.0 97.006889 3540.0 97.991203 12672.0 105.525772 18339.0 106.065269 11189.0 107.239288 2931.0 108.996384 4617.0 110.490143 10216.0 112.488411 10479.0 116.002007 3551.0 116.049454 485597.0 116.971703 4773.0 117.033974 5360.0 117.057213 67138.0 118.001717 10300.0 118.065063 2888285.0 120.000458 5447.0 122.01918 10541.0 127.006577 3479.0 131.036438 4023.0 132.044571 14804.0 134.060028 221654.0 139.034424 4925.0 144.044357 684247.0 145.047791 3338.0 147.917404 2621.0 149.047379 5755.0 162.054901 1345867.0 164.059448 3333.0 168.656296 2698.0 255.372711 2738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124467 PEPMASS=160.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124467 SCANS=22031 61.987949 2741.0 73.956253 2117.0 92.381866 2661.0 103.98951 8553.0 115.409119 2455.0 116.05056 2222279.0 131.985229 5598.0 136.964813 2390.0 157.974548 3142.0 159.894196 10036.0 160.040527 167051.0 172.394684 2763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124468 PEPMASS=144.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124468 SCANS=22032 53.039242 3121.0 55.018242 2769.0 58.94315 2585.0 62.019138 2617.0 63.542599 2528.0 65.039009 114783.0 76.361923 2361.0 78.034157 2995.0 79.021553 5468.0 84.959717 6101.0 86.503571 2632.0 89.038712 105473.0 92.049622 38912.0 92.073486 2143.0 92.356956 2484.0 93.033539 22777.0 104.261337 2527.0 106.975517 2568.0 111.043983 27031.0 113.987923 2555.0 114.487617 3147.0 115.981117 12936.0 116.049469 528976.0 116.971893 11164.0 120.044182 14927.0 120.965157 3540.0 123.492828 4887.0 130.039948 4066.0 132.044495 51621.0 134.059998 45668.0 144.044434 2601687.0 162.054474 3916.0 215.391678 2585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124469 PEPMASS=144.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Indole-3-carboxylic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1c[nH]c2ccccc12 INCHI=InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12) INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124469 SCANS=22033 53.039082 3385.0 53.606121 1972.0 58.654888 2048.0 60.043549 1931.0 65.038933 121670.0 72.389381 2133.0 84.959793 14323.0 88.418777 2333.0 89.038628 126837.0 92.049507 38438.0 93.033409 31710.0 104.304382 2982.0 111.044037 25444.0 116.049339 538716.0 116.972191 4363.0 120.044197 10887.0 121.03936 3181.0 121.426903 2910.0 130.04007 3341.0 132.044296 49644.0 134.059875 43742.0 144.04425 2130354.0 157.076523 4572.0 162.054459 2723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124470 PEPMASS=436.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-benzyl-5-{[1-benzylindol-3-yl]methylene}-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1 INCHI=InChI=1S/C27H21N3O3/c31-25-23(26(32)30(27(33)28-25)17-20-11-5-2-6-12-20)15-21-18-29(16-19-9-3-1-4-10-19)24-14-8-7-13-22(21)24/h1-15,18H,16-17H2,(H,28,31,33)/b23-15+ INCHIAUX=PRWQWYNQGGELGS-HZHRSRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124470 SCANS=22034 50.478802 5436.0 51.023411 8155.0 63.023411 33480.0 65.038948 1207807.0 73.969193 5874.0 89.038986 23713.0 90.046547 10997.0 91.054298 27480960.0 92.057762 9543.0 92.401176 5989.0 103.053772 10846.0 104.308907 6985.0 105.033363 12616.0 106.065086 24107.0 113.664124 6480.0 115.053917 13588.0 118.678017 6530.0 130.065079 145610.0 132.044571 12968.0 132.080841 45798.0 136.111847 6924.0 141.069443 23440.0 143.049011 49117.0 153.069916 31973.0 154.065201 22801.0 156.068085 37533.0 157.075958 147788.0 165.069489 120859.0 166.077301 225469.0 168.044037 5467.0 169.052841 8648.0 169.075195 9391.0 170.060104 10920.0 171.054413 9214.0 178.079407 6751.0 179.085114 54014.0 181.100769 808750.0 182.059265 40062.0 186.054626 8152.0 195.05571 20795.0 196.039383 26061.0 205.100601 37452.0 208.930862 6306.0 210.054657 9365.0 214.049484 70662.0 217.087616 74166.0 218.096008 210302.0 220.111526 349073.0 225.06517 172595.0 229.060623 10418.0 229.088226 6303.0 230.096115 61854.0 231.103394 7212.0 233.096756 7194.0 239.043945 9533.0 244.111694 6335.0 247.122284 617281.0 256.071228 253049.0 258.090851 28925.0 268.070953 233082.0 272.106323 21017.0 286.08197 405221.0 288.100586 24019.0 296.14563 6952.0 303.112061 6629.0 304.097351 31397.0 308.142426 23206.0 315.111725 366500.0 319.106293 45719.0 329.090332 58292.0 344.101807 30021.0 345.108704 21004.0 350.152252 64899.0 358.117554 657118.0 376.128174 194353.0 393.157318 6257.0 399.144043 28103.0 436.164459 5064360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124471 PEPMASS=434.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-benzyl-5-{[1-benzylindol-3-yl]methylene}-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N1Cc1ccccc1 INCHI=InChI=1S/C27H21N3O3/c31-25-23(26(32)30(27(33)28-25)17-20-11-5-2-6-12-20)15-21-18-29(16-19-9-3-1-4-10-19)24-14-8-7-13-22(21)24/h1-15,18H,16-17H2,(H,28,31,33)/b23-15+ INCHIAUX=PRWQWYNQGGELGS-HZHRSRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124471 SCANS=22035 53.387482 2070.0 72.892853 2322.0 73.6492 2456.0 103.919456 2788.0 159.46347 2402.0 230.096634 4683.0 258.091492 10765.0 290.635681 2577.0 297.900909 2924.0 434.150177 88756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124472 PEPMASS=463.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208508 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-ZPDRBGRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124472 SCANS=22036 66.748177 2607.0 73.960663 3141.0 82.329292 2324.0 104.295937 2741.0 107.013351 5033.0 108.021507 3516.0 109.226097 2326.0 151.003876 28437.0 163.004456 3839.0 170.977005 2715.0 178.998352 4017.0 208.531479 11355.0 226.02771 2997.0 227.034561 5097.0 243.029633 37661.0 245.042923 3612.0 254.021271 4583.0 255.029846 97940.0 271.024658 222456.0 272.031494 3065.0 299.019775 3174.0 300.027435 127957.0 301.03479 61315.0 370.395416 2937.0 399.803986 2486.0 408.480682 2671.0 463.088257 185586.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124473 PEPMASS=465.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208508 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-ZPDRBGRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124473 SCANS=22037 50.983471 2839.0 50.99535 2510.0 53.03894 10776.0 55.018261 13824.0 57.03384 16003.0 59.049801 2994.0 59.994701 3045.0 61.028858 40215.0 68.99736 11675.0 69.033867 74503.0 71.013268 2843.0 71.049316 4873.0 71.210426 2387.0 73.028526 12521.0 81.03363 39239.0 83.012733 3137.0 85.028557 170861.0 85.034477 5778.0 87.044197 11154.0 91.039017 12271.0 92.643967 3787.0 93.033592 4977.0 97.028397 63436.0 99.043999 12316.0 109.028648 23208.0 111.007683 28536.0 121.028191 22999.0 123.043854 4937.0 127.039009 30007.0 130.02211 2724.0 136.212219 3234.0 137.023193 92482.0 137.033813 3538.0 145.049118 27743.0 149.022736 11960.0 150.714432 3017.0 153.018112 100169.0 161.05928 5284.0 163.038361 17139.0 165.018188 56722.0 166.025467 6642.0 173.059219 15892.0 177.05571 3267.0 183.028183 24622.0 183.04422 5875.0 187.038498 5136.0 195.028564 4898.0 199.331863 3098.0 201.053894 46276.0 205.049118 3819.0 215.032944 3517.0 219.064117 5287.0 220.476486 3103.0 229.049072 128186.0 239.031647 4649.0 247.059372 20909.0 257.043762 84093.0 274.046692 17725.0 275.052917 3464.0 285.037628 37692.0 303.049255 1544835.0 394.537323 2900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124474 PEPMASS=487.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208508 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-ZPDRBGRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124474 SCANS=22038 50.44833 2597.0 69.033699 5354.0 71.741043 2781.0 85.028488 5942.0 88.994926 2790.0 92.378998 4206.0 104.291191 3258.0 171.790253 2522.0 185.041626 82677.0 222.033981 3040.0 324.024078 30372.0 325.031219 161158.0 487.083862 1752877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124475 PEPMASS=927.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208508 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 INCHI=InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2/t12-,16-,17-,19?,21+/m1/s1 INCHIAUX=OPJZLUXFQFQYAI-ZPDRBGRCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124475 SCANS=22039 66.751953 4950.0 71.325203 3587.0 118.050552 3671.0 118.663483 3550.0 128.121597 3729.0 136.23819 4710.0 143.441376 3858.0 151.003235 20129.0 163.003632 5100.0 178.99826 5672.0 243.029785 20683.0 254.022385 6097.0 255.030273 63711.0 262.051361 4152.0 271.024628 128088.0 300.027161 126582.0 301.036011 33920.0 307.928558 3954.0 315.692444 3988.0 431.436279 4631.0 463.088715 290024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124476 PEPMASS=387.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Nitrophenyl N-acetyl-alpha-galactosaminide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O INCHI=InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18) INCHIAUX=OMRLTNCLYHKQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124476 SCANS=22040 57.032589 2578.0 61.17437 2775.0 81.529869 2835.0 108.02179 208072.0 137.035782 38585.0 138.019775 2889079.0 138.964783 3753.0 156.716583 2788.0 158.628357 2703.0 179.046585 31514.0 182.954895 3252.0 210.904907 3124.0 219.041702 3671.0 221.057205 4897.0 261.88974 3095.0 262.891541 11248.0 263.067474 27471.0 290.890503 3403.0 304.846741 3304.0 340.868195 4352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124477 PEPMASS=341.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Nitrophenyl N-acetyl-alpha-galactosaminide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O INCHI=InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18) INCHIAUX=OMRLTNCLYHKQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124477 SCANS=22041 73.952477 3343.0 90.825211 2355.0 104.289207 3248.0 108.021751 380982.0 122.024971 4604.0 123.032806 3084.0 129.992874 3417.0 131.957748 2725.0 137.035904 60517.0 138.019852 2464351.0 175.049133 2489.0 179.046494 45672.0 185.404312 2461.0 205.062881 4847.0 211.884445 3651.0 212.442688 2574.0 219.04245 3877.0 221.057022 13510.0 244.879974 4132.0 262.891602 4863.0 263.067871 6121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124478 PEPMASS=365.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Nitrophenyl N-acetyl-alpha-galactosaminide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O INCHI=InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18) INCHIAUX=OMRLTNCLYHKQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124478 SCANS=22042 50.853241 1904.0 73.940437 2886.0 84.514648 2880.0 104.270592 2623.0 118.635094 2360.0 126.054901 3201.0 138.054642 22238.0 143.031052 2174.0 144.06517 4026.0 155.365387 2361.0 162.016052 173591.0 180.02626 3512.0 204.087128 2695.0 226.06842 342519.0 231.569229 2818.0 365.095642 3868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124479 PEPMASS=343.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Nitrophenyl N-acetyl-alpha-galactosaminide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O INCHI=InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18) INCHIAUX=OMRLTNCLYHKQCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124479 SCANS=22043 61.20211 2296.0 69.033913 5189.0 73.807632 2174.0 73.833488 2153.0 80.049797 2371.0 81.033607 5229.0 84.044701 22564.0 96.044487 32981.0 97.028458 9059.0 98.059998 11942.0 108.044083 2747.0 109.028473 11236.0 110.39637 2131.0 126.055153 30521.0 138.055069 122820.0 144.065765 31042.0 164.056122 2602.0 168.065964 20401.0 186.075668 14655.0 204.086212 12320.0 213.297134 2385.0 224.97406 2233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124480 PEPMASS=407.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-[(4-sulfamoylphenyl)met hyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O INCHI=InChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27) INCHIAUX=GJLWZELVHXPTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124480 SCANS=22044 53.039089 5670.0 54.034359 17626.0 55.906189 2957.0 63.985611 30583.0 65.039101 24121.0 79.029442 6634.0 79.054489 40268.0 81.044937 86030.0 89.038559 23021.0 91.054367 1016299.0 93.044853 5227.0 95.049133 5217.0 96.055458 21413.0 103.054321 13394.0 104.04937 3353.0 104.061852 4439.0 104.316917 4388.0 105.069893 60406.0 106.065117 1188981.0 107.04911 261422.0 108.05545 63569.0 109.039589 62029.0 118.065239 15607.0 118.236931 4219.0 120.055702 17564.0 120.08094 28394.0 122.034599 3521.0 122.059921 33486.0 122.071198 20476.0 123.043114 4749.0 124.050697 52590.0 127.05024 21228.0 132.056 3747.0 134.819412 3929.0 135.066833 5517.0 136.050476 79891.0 137.046844 19181.0 138.037323 3785.0 140.045334 6895.0 142.061493 14110.0 146.060013 20361.0 148.039429 4969.0 148.075684 4866.0 149.081985 40547.0 151.063019 3198.0 152.015869 5106.0 152.045593 27868.0 153.077454 4815.0 154.031952 136387.0 154.06105 15562.0 161.046814 5272.0 163.060867 12904.0 165.041779 12226.0 165.076477 3396.0 167.056168 3515.0 170.026932 271358.0 179.056259 69817.0 180.064285 4830.0 180.086304 3203.0 181.071747 86083.0 183.734146 3794.0 185.070282 16522.0 186.022186 3759.0 193.071899 329379.0 194.079803 6768.0 197.066879 66949.0 207.051132 111290.0 208.943359 7069.0 211.082321 738218.0 212.081848 4651.0 220.081985 37539.0 221.066681 270472.0 224.08049 12790.0 227.047119 5339.0 237.062347 4807.0 242.0923 16631.0 243.123932 6589.0 252.075729 5016.0 254.059494 16017.0 269.072235 5658.0 269.102997 101979.0 281.101959 18781.0 282.109985 16008.0 283.118683 17483.0 287.113586 4013.0 326.124725 36366.0 341.110504 4168.0 342.119232 28602.0 344.079468 5721.0 360.075348 199751.0 362.091034 36604.0 372.077332 5502.0 390.085846 338198.0 407.112488 1019334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124481 PEPMASS=451.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-[(4-sulfamoylphenyl)met hyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O INCHI=InChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27) INCHIAUX=GJLWZELVHXPTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124481 SCANS=22045 63.32481 2252.0 63.962139 2749.0 73.984596 3203.0 78.373718 2491.0 92.050377 3784.0 95.025009 5655.0 104.346817 2475.0 104.477463 2734.0 105.194206 2500.0 116.157562 2471.0 118.70295 2936.0 122.036163 16849.0 136.004364 2380.0 136.05127 21878.0 136.232986 2211.0 156.012299 31654.0 164.033905 55933.0 179.057343 423739.0 196.934769 2924.0 209.142456 12289.0 211.018036 39612.0 243.218384 3014.0 245.808289 2630.0 323.043091 2706.0 340.758118 2695.0 405.098267 220425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124482 PEPMASS=405.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-[(4-sulfamoylphenyl)met hyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O INCHI=InChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27) INCHIAUX=GJLWZELVHXPTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124482 SCANS=22046 63.96199 33063.0 66.768982 3219.0 79.017197 3703.0 79.980812 14645.0 82.430237 3600.0 92.050392 55728.0 93.960121 4168.0 94.040817 16890.0 95.024887 46865.0 95.786186 2693.0 104.325577 3797.0 117.265617 3376.0 119.061203 6417.0 122.035843 202058.0 132.699265 3084.0 135.007278 5719.0 135.031769 4080.0 136.040375 6158.0 136.051346 110794.0 136.261902 3177.0 140.04628 30385.0 156.012375 173585.0 164.03389 622963.0 178.430176 4298.0 179.057373 3578143.0 181.006805 4126.0 200.8815 6049.0 211.018158 356882.0 225.033142 4443.0 240.336761 3054.0 314.600311 3556.0 405.098389 576250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124483 PEPMASS=429.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-[(4-sulfamoylphenyl)met hyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)=NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O INCHI=InChI=1S/C16H18N6O5S/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)18-7-10-3-5-11(6-4-10)28(17,26)27/h3-6,9H,7-8H2,1-2H3,(H,18,23)(H2,17,26,27) INCHIAUX=GJLWZELVHXPTNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124483 SCANS=22047 50.506908 2237.0 61.823689 2745.0 64.393547 2423.0 89.79615 2833.0 98.21508 2887.0 114.359444 3163.0 118.687424 3030.0 143.849335 3202.0 188.228577 2558.0 215.8452 2751.0 260.628143 2955.0 265.001465 2947.0 287.44519 2521.0 292.831055 2500.0 429.094696 1450848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124484 PEPMASS=425.378 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Betulin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 INCHIAUX=FVWJYYTZTCVBKE-ROUWMTJPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124484 SCANS=22048 60.537041 3063.0 62.562 2757.0 65.038811 2647.0 66.740761 2631.0 66.921944 2724.0 67.054626 93344.0 69.070213 90321.0 69.074127 5234.0 79.054398 51289.0 81.070099 323704.0 83.085777 53808.0 89.134499 2677.0 91.054237 39805.0 93.063293 3469.0 93.069977 105734.0 95.085564 463314.0 97.101021 28354.0 104.283813 2994.0 105.061783 3641.0 105.069733 99445.0 107.085373 130769.0 109.09272 6775.0 109.101151 164533.0 111.080917 5345.0 111.116783 11092.0 117.069649 19372.0 119.085472 79730.0 121.101059 105116.0 123.080383 4095.0 123.116692 108740.0 125.13311 4437.0 129.070114 3976.0 131.085297 49865.0 133.101074 84421.0 135.116699 92225.0 136.209793 3814.0 137.13237 178491.0 143.085693 17156.0 145.101227 69198.0 147.116623 66260.0 149.132401 70452.0 151.148148 13807.0 157.101151 25430.0 159.116837 56010.0 161.132217 59710.0 163.112061 3431.0 163.147873 32764.0 171.116959 26507.0 173.132278 38345.0 175.147919 32770.0 177.163742 19578.0 179.143661 3649.0 179.179321 11919.0 185.131409 37293.0 187.147522 29043.0 189.163315 39626.0 191.178833 40285.0 193.196671 3541.0 197.131149 4680.0 199.147736 22534.0 201.16333 36285.0 203.179169 38946.0 205.158859 4662.0 205.194244 28670.0 207.173492 7120.0 213.163147 22752.0 215.179581 35877.0 217.195007 39776.0 219.174484 11954.0 219.210632 5592.0 227.178787 32087.0 229.19455 19028.0 231.174088 5923.0 231.20993 6763.0 233.189163 6177.0 241.194397 5593.0 243.209976 4127.0 245.189819 18822.0 245.227341 4795.0 247.205429 6505.0 255.210648 17477.0 257.226868 23363.0 269.225983 14168.0 273.221497 4665.0 275.237091 6448.0 283.241669 20122.0 287.236603 13514.0 297.260132 4091.0 301.252838 3741.0 365.192505 4114.0 395.36557 4537.0 397.382568 4207.0 407.366028 98805.0 425.213287 112261.0 425.37674 316200.0 620.013611 3704.0 884.973267 3348.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124485 PEPMASS=561.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxohydropurin-2-yl}-2-(1,3 -dioxobenzo[c]azolidin-2-yl)-3-phenylpropanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)N1C(Cc1ccccc1)C(O)=Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C27H24N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-36H,10-11H2,(H2,29,30,31,37,38) INCHIAUX=ALTWMMSPMJSYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124485 SCANS=22049 53.039051 15037.0 55.018341 5289.0 57.033951 25949.0 61.028999 3636.0 61.064159 3928.0 69.033821 5528.0 71.013077 8097.0 73.028687 6707.0 84.817017 3295.0 85.028702 19900.0 91.054527 37552.0 92.368179 4425.0 97.028481 4575.0 103.05426 608471.0 105.033623 20441.0 110.035263 6979.0 114.64135 3375.0 128.045593 3766.0 130.028763 237436.0 132.044281 6695.0 133.028366 17793.0 133.050873 3795.0 135.030197 52559.0 144.080841 6759.0 148.039215 55535.0 152.056686 956194.0 153.040787 85870.0 172.039108 14135.0 172.734955 3290.0 177.070419 4642.0 178.036148 4231.0 179.08519 26504.0 195.080688 126244.0 195.09996 4550.0 203.971466 3636.0 204.080597 42510.0 205.064743 234794.0 206.097214 7174.0 207.080032 5340.0 222.091339 33060.0 223.07547 279041.0 232.075592 2940210.0 233.059937 36228.0 250.08609 1837380.0 254.103165 16202.0 278.081055 42538.0 292.070587 3944.0 383.125519 15326.0 411.059784 5772.0 411.119934 54837.0 415.882782 3750.0 429.130219 2234046.0 561.176392 7016.0 585.341553 3979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124486 PEPMASS=559.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxohydropurin-2-yl}-2-(1,3 -dioxobenzo[c]azolidin-2-yl)-3-phenylpropanamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)N1C(Cc1ccccc1)C(O)=Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C27H24N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-36H,10-11H2,(H2,29,30,31,37,38) INCHIAUX=ALTWMMSPMJSYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124486 SCANS=22050 63.03075 3471.0 66.009132 23925.0 76.328331 3494.0 78.009262 5458.0 82.040733 22443.0 90.056633 3724.0 104.303177 3968.0 106.028343 5774.0 107.036301 175093.0 107.044083 5807.0 108.020279 144719.0 108.084084 3351.0 126.030769 117275.0 132.03154 13766.0 133.015533 1296537.0 146.024719 877307.0 149.034393 4128.0 150.042068 2697377.0 151.025757 17403.0 164.056503 3862.0 171.056229 63768.0 176.020874 22183.0 189.029541 37057.0 211.437561 3936.0 212.082153 5816.0 237.077896 13662.0 238.063095 17989.0 239.074997 3431.0 280.084381 89029.0 282.084412 414577.0 318.089813 5469.0 412.126648 54322.0 427.115906 164066.0 506.706055 3824.0 522.51416 4028.0 559.158752 1592955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124487 PEPMASS=583.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxohydropurin-2-yl}-2-(1,3 -dioxobenzo[c]azolidin-2-yl)-3-phenylpropanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)N1C(Cc1ccccc1)C(O)=Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C27H24N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-36H,10-11H2,(H2,29,30,31,37,38) INCHIAUX=ALTWMMSPMJSYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124487 SCANS=22051 51.960941 3196.0 63.657829 2894.0 73.946854 2938.0 77.857353 2729.0 82.391197 2614.0 85.853462 2668.0 91.357529 2467.0 92.369713 3521.0 119.433563 3206.0 136.199341 3240.0 145.368591 3200.0 174.038406 15803.0 335.145813 2747.0 369.003937 3101.0 451.111847 311738.0 492.14267 4138.0 583.15387 263638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124488 PEPMASS=1119.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxohydropurin-2-yl}-2-(1,3 -dioxobenzo[c]azolidin-2-yl)-3-phenylpropanamide CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)N1C(Cc1ccccc1)C(O)=Nc1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2n1 INCHI=InChI=1S/C27H24N6O8/c34-11-17-19(35)20(36)26(41-17)32-12-28-18-21(32)29-27(31-23(18)38)30-22(37)16(10-13-6-2-1-3-7-13)33-24(39)14-8-4-5-9-15(14)25(33)40/h1-9,12,16-17,19-20,26,34-36H,10-11H2,(H2,29,30,31,37,38) INCHIAUX=ALTWMMSPMJSYAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124488 SCANS=22052 107.036186 45162.0 107.154922 4890.0 108.020348 24389.0 118.665627 6326.0 126.030693 31383.0 133.015549 355960.0 146.024597 208248.0 150.042068 737027.0 174.335159 5028.0 176.020767 5379.0 189.029984 8162.0 209.146851 8522.0 209.164963 6433.0 237.077652 5878.0 280.083069 39581.0 282.084442 23510.0 288.932739 5571.0 299.764313 5086.0 427.115662 8726.0 456.012726 5531.0 559.158752 829651.0 998.962219 5810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124489 PEPMASS=420.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O5/c1-30-17-6-4-5-16(13-17)24-21(27)15-26-20-8-3-2-7-18(20)19(14-22(26)28)23(29)25-9-11-31-12-10-25/h2-8,13-14H,9-12,15H2,1H3,(H,24,27) INCHIAUX=HWSOTXVUDVRXCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124489 SCANS=22053 50.469559 2935.0 66.034576 3574.0 68.050423 3222.0 84.045197 3787.0 86.060997 91857.0 107.03756 55725.0 115.055267 3333.0 116.050339 14445.0 118.658203 3336.0 122.061241 55256.0 128.050613 352178.0 128.865875 2977.0 130.066208 90483.0 131.038193 3479.0 132.045166 3092.0 136.221207 3209.0 141.537582 2884.0 142.065979 6763.0 144.045502 144964.0 146.060974 59380.0 156.045563 124553.0 156.081604 13322.0 157.053284 146904.0 158.024948 27549.0 158.061157 148731.0 172.040497 114827.0 174.056137 68619.0 176.03537 29625.0 181.078064 4972.0 183.032059 14164.0 183.093124 5988.0 184.040512 637579.0 184.948486 3041.0 185.048569 31554.0 188.03476 11707.0 199.089218 3596.0 199.930466 3334.0 202.051132 57329.0 205.725922 2883.0 208.233536 15234.0 212.034134 3848.0 228.1026 6158.0 229.098267 99029.0 243.114395 26528.0 245.09317 21633.0 257.093475 334868.0 271.10907 378186.0 273.088257 132892.0 297.088257 206121.0 420.156921 941111.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124490 PEPMASS=466.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O5/c1-30-17-6-4-5-16(13-17)24-21(27)15-26-20-8-3-2-7-18(20)19(14-22(26)28)23(29)25-9-11-31-12-10-25/h2-8,13-14H,9-12,15H2,1H3,(H,24,27) INCHIAUX=HWSOTXVUDVRXCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124490 SCANS=22054 50.67746 2663.0 53.78183 2444.0 71.833183 2259.0 86.061081 5476.0 104.381264 2817.0 122.06179 3123.0 123.146843 2404.0 128.050476 37627.0 130.066269 5065.0 144.045731 11462.0 156.045441 4139.0 157.053604 13245.0 158.061676 10932.0 172.040588 11649.0 174.056534 4440.0 184.04068 61171.0 187.113007 2394.0 229.09819 3913.0 257.093353 27556.0 271.108246 10091.0 273.087738 4743.0 297.08905 13234.0 347.883087 3061.0 420.156647 147664.0 433.544128 2402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124491 PEPMASS=444.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O5/c1-30-17-6-4-5-16(13-17)24-21(27)15-26-20-8-3-2-7-18(20)19(14-22(26)28)23(29)25-9-11-31-12-10-25/h2-8,13-14H,9-12,15H2,1H3,(H,24,27) INCHIAUX=HWSOTXVUDVRXCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124491 SCANS=22055 63.0303 2524.0 72.159668 2555.0 72.447487 2755.0 120.080711 4783.0 125.226608 3032.0 136.215195 3370.0 149.023544 11112.0 149.903503 2896.0 210.938232 2688.0 270.133423 2381.0 367.762451 2794.0 385.006226 3001.0 403.014008 21104.0 426.142151 13981.0 444.152496 2117252.0 462.163147 4122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124492 PEPMASS=422.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O5/c1-30-17-6-4-5-16(13-17)24-21(27)15-26-20-8-3-2-7-18(20)19(14-22(26)28)23(29)25-9-11-31-12-10-25/h2-8,13-14H,9-12,15H2,1H3,(H,24,27) INCHIAUX=HWSOTXVUDVRXCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124492 SCANS=22056 52.48843 2648.0 56.80294 2204.0 61.210732 2430.0 67.415253 2369.0 70.029137 55437.0 82.397713 2543.0 90.845306 2759.0 91.644531 2401.0 98.059273 3444.0 100.075729 78642.0 105.057327 2703.0 114.05497 155981.0 128.04985 4216.0 130.06517 22975.0 133.052399 16553.0 156.044449 18782.0 156.081131 13526.0 157.051895 3135.0 157.96814 2510.0 158.059647 37144.0 172.074844 2827.0 183.091599 2932.0 186.054749 44346.0 199.086685 8370.0 215.11792 5000.0 225.101883 2671.0 227.117661 12110.0 241.395355 2895.0 243.112732 12439.0 259.107483 190752.0 271.1073 195468.0 274.051941 2680.0 299.102203 486996.0 303.20874 3155.0 312.133026 5813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124493 PEPMASS=534.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Br)c1 INCHI=InChI=1S/C25H20BrN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=DBKGVZPPZXJSBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124493 SCANS=22057 52.817719 2485.0 78.918556 74999.0 80.916489 11990.0 82.402252 3103.0 115.055618 2921.0 116.050484 20227.0 128.050552 39672.0 130.066116 31817.0 142.06636 3637.0 142.312576 2825.0 144.045364 67812.0 158.048264 13533.0 158.061035 48253.0 167.060501 3199.0 169.960892 15609.0 172.040253 5052.0 176.071198 5512.0 184.039612 18602.0 202.050491 4146.0 215.529617 3571.0 231.09259 3237.0 245.107651 3952.0 247.123749 25657.0 261.103363 14217.0 277.098206 14040.0 317.091766 3591.0 323.102722 17721.0 355.010254 25533.0 488.061737 267069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124494 PEPMASS=488.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Br)c1 INCHI=InChI=1S/C25H20BrN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=DBKGVZPPZXJSBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124494 SCANS=22058 73.959 4308.0 78.918556 394863.0 92.050087 13070.0 102.034653 12086.0 104.050491 4936.0 104.290642 3988.0 110.362373 3289.0 115.055206 20757.0 116.050507 135128.0 118.06591 4314.0 118.657356 5064.0 128.050507 257463.0 130.066086 229821.0 132.045258 14473.0 134.060745 3862.0 137.000015 3047.0 142.029205 13436.0 142.065933 37594.0 143.061066 26051.0 144.04538 403877.0 144.081436 19519.0 145.077438 6327.0 146.024277 11684.0 146.061157 7203.0 148.076797 6332.0 156.046005 28502.0 156.06929 19120.0 157.053619 4576.0 158.048157 111830.0 158.061096 397058.0 160.040421 27709.0 167.061005 15839.0 169.076813 31179.0 169.960968 99430.0 172.040283 53346.0 174.055786 20267.0 176.071838 60686.0 182.04834 16560.0 184.040222 131555.0 186.056549 6417.0 202.051254 49735.0 206.099365 3434.0 208.174225 10887.0 211.970108 3097.0 228.031052 3592.0 231.093124 27716.0 232.100815 13542.0 243.091995 6228.0 245.108414 38714.0 247.123932 309381.0 248.220062 3458.0 249.102341 6730.0 261.103271 92379.0 263.11908 26519.0 275.080841 5116.0 277.098114 130250.0 277.130524 6696.0 279.113953 4534.0 291.113281 82897.0 293.091156 11985.0 317.093353 90547.0 323.103699 245867.0 355.008667 445469.0 430.054352 3185.0 452.197754 15124.0 488.061646 1463402.0 837.742065 3066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124495 PEPMASS=490.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Br)c1 INCHI=InChI=1S/C25H20BrN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=DBKGVZPPZXJSBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124495 SCANS=22059 82.028938 16773.0 91.054337 1404351.0 94.224022 2903.0 128.049194 5705.0 130.06575 4392.0 156.044495 5069.0 158.059509 6871.0 180.080566 70831.0 199.050323 5886.0 204.080963 15877.0 206.059845 14405.0 216.078918 3674.0 217.088181 31449.0 218.096237 233714.0 220.110077 4089.0 232.076065 21751.0 233.107254 49518.0 235.085831 10126.0 261.102692 36244.0 279.111511 22626.0 291.112183 173559.0 319.107086 986248.0 332.140961 20651.0 348.80484 3002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124496 PEPMASS=512.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-{2-oxo-4-[N-benzylcarbamoyl]hydroquinolyl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(C(O)=NCc2ccccc2)c2ccccc2n1CC(O)=Nc1cccc(Br)c1 INCHI=InChI=1S/C25H20BrN3O3/c26-18-9-6-10-19(13-18)28-23(30)16-29-22-12-5-4-11-20(22)21(14-24(29)31)25(32)27-15-17-7-2-1-3-8-17/h1-14H,15-16H2,(H,27,32)(H,28,30) INCHIAUX=DBKGVZPPZXJSBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124496 SCANS=22060 91.054329 356098.0 92.05777 20550.0 97.212883 3531.0 104.275467 2969.0 115.876961 3036.0 125.833511 2958.0 136.197937 2736.0 158.096069 10671.0 180.081482 6009.0 186.022522 3063.0 192.033203 13888.0 204.034317 5933.0 207.960281 14626.0 218.096741 20933.0 220.027512 14370.0 225.973984 2838.0 234.043762 26004.0 238.038605 4201.0 245.0215 3528.0 257.060333 3816.0 259.038818 4558.0 278.0849 6618.0 291.112183 22278.0 296.096069 6036.0 305.094818 3820.0 307.074677 21384.0 319.109192 5386.0 325.085663 13443.0 349.472198 3095.0 353.081177 5545.0 384.39682 2736.0 393.069244 3242.0 436.206573 3638.0 472.459045 3204.0 480.660004 3176.0 491.117157 58276.0 491.618805 71617.0 492.117371 36174.0 500.121094 62971.0 500.625946 44780.0 501.120728 35000.0 506.088348 3235.0 511.552002 6121.0 511.628937 38863.0 512.057312 1222295.0 512.127808 42690.0 512.628235 26897.0 520.55426 12113.0 532.058105 5784.0 546.028442 3774.0 553.083191 23337.0 705.120361 3694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124497 PEPMASS=432.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C26H29N3O3/c1-17-13-18(2)25(19(3)14-17)27-23(30)16-29-22-10-6-5-9-20(22)21(15-24(29)31)26(32)28-11-7-4-8-12-28/h5-6,9-10,13-15H,4,7-8,11-12,16H2,1-3H3,(H,27,30) INCHIAUX=NFUZCPRJHPTWRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124497 SCANS=22061 57.830311 2759.0 67.054497 4488.0 69.070213 206180.0 70.065331 6527.0 82.0653 16158.0 84.08094 93381.0 86.096603 3715.0 98.09639 414182.0 101.823257 3009.0 104.289253 3541.0 106.064949 7561.0 110.059769 22099.0 112.075562 640705.0 128.049286 39948.0 130.065063 107915.0 133.052155 18699.0 143.072296 4578.0 144.04425 3417.0 144.080399 12415.0 146.059952 16702.0 154.203003 3099.0 155.060181 3477.0 156.043854 35638.0 158.059875 194771.0 160.076218 4990.0 169.075851 97323.0 170.09671 3805.0 180.08078 6729.0 182.096771 3775.0 183.090637 5238.0 184.112839 4773.0 185.070648 24279.0 186.054764 254073.0 196.112946 11026.0 198.127014 4506.0 208.111862 12691.0 213.065689 39377.0 213.13858 14693.0 225.138245 165512.0 226.10907 4946.0 239.11731 5414.0 241.13327 82845.0 257.127899 749428.0 269.127869 1057864.0 280.141663 4772.0 287.137878 3852.0 297.122711 2143354.0 310.154968 37464.0 390.58783 3210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124498 PEPMASS=454.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C26H29N3O3/c1-17-13-18(2)25(19(3)14-17)27-23(30)16-29-22-10-6-5-9-20(22)21(15-24(29)31)26(32)28-11-7-4-8-12-28/h5-6,9-10,13-15H,4,7-8,11-12,16H2,1-3H3,(H,27,30) INCHIAUX=NFUZCPRJHPTWRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124498 SCANS=22062 79.076157 2820.0 98.096603 3402.0 112.075577 5376.0 118.064659 4028.0 118.652634 3888.0 134.794281 3266.0 145.60199 2783.0 158.059753 3186.0 186.232117 2902.0 249.237534 2803.0 257.129089 4820.0 269.12735 18608.0 270.13269 3582.0 271.135864 2928.0 297.121033 22988.0 298.125854 4560.0 299.12912 3847.0 371.136139 6701.0 453.67215 15525.0 454.209595 3598654.0 463.178192 3404.0 759.657593 3329.0 871.425537 3320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124499 PEPMASS=430.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C26H29N3O3/c1-17-13-18(2)25(19(3)14-17)27-23(30)16-29-22-10-6-5-9-20(22)21(15-24(29)31)26(32)28-11-7-4-8-12-28/h5-6,9-10,13-15H,4,7-8,11-12,16H2,1-3H3,(H,27,30) INCHIAUX=NFUZCPRJHPTWRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124499 SCANS=22063 55.032661 2266.0 77.461456 2450.0 81.52562 2459.0 102.427338 2251.0 103.020653 2257.0 104.304817 2838.0 112.985497 2580.0 128.050751 103698.0 142.066589 2757.0 144.045578 15077.0 146.061111 6048.0 156.045776 17396.0 157.053421 43667.0 158.02446 4221.0 172.040665 26235.0 174.056732 5366.0 176.036682 3977.0 184.040558 85388.0 202.052475 3083.0 227.119492 19638.0 237.105026 3708.0 241.135223 19763.0 255.113693 46832.0 269.130005 35937.0 271.109009 31559.0 402.218201 5550.0 430.213409 100567.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124500 PEPMASS=476.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-(2,4,6-trimethylphenyl)acetamid e CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C26H29N3O3/c1-17-13-18(2)25(19(3)14-17)27-23(30)16-29-22-10-6-5-9-20(22)21(15-24(29)31)26(32)28-11-7-4-8-12-28/h5-6,9-10,13-15H,4,7-8,11-12,16H2,1-3H3,(H,27,30) INCHIAUX=NFUZCPRJHPTWRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124500 SCANS=22064 64.200851 2543.0 67.192657 2548.0 68.281517 2391.0 72.861053 2159.0 73.961662 2451.0 74.903107 2292.0 81.572884 2354.0 132.247482 2315.0 136.230148 2885.0 329.639526 2611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124501 PEPMASS=227.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124501 SCANS=22065 50.7183 2083.0 54.096661 2961.0 62.683159 2878.0 65.039337 2369.0 66.745247 2595.0 81.033943 3977.0 82.402351 2779.0 85.281311 2615.0 87.233398 2103.0 93.034492 13794.0 102.988472 4681.0 107.049881 3746.0 115.055153 4750.0 117.03466 39079.0 118.660027 2887.0 119.050308 40804.0 130.98349 12805.0 136.216293 2842.0 139.11293 3550.0 141.070862 50129.0 143.050232 590815.0 145.029785 20862.0 155.085922 3087.0 156.057938 3652.0 157.065933 62956.0 157.981918 2914.0 158.9785 9221.0 159.081635 94591.0 159.158508 2401.0 165.071579 3342.0 167.049911 12133.0 171.044586 2950.0 173.62149 2812.0 177.584534 3291.0 180.057571 5114.0 181.066177 46913.0 182.073608 66932.0 183.044846 10148.0 183.081604 108578.0 184.053284 18385.0 185.060776 459984.0 209.061783 4950.0 212.046829 3271.0 214.063324 3176.0 219.831238 2547.0 225.05629 17091.0 226.059555 3629.0 227.071487 1562313.0 239.439804 2788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124502 PEPMASS=227.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124502 SCANS=22066 59.01355 3364.0 61.655079 2587.0 65.039429 2382.0 66.751129 2328.0 82.407333 3302.0 92.389137 3486.0 93.034477 11247.0 96.194077 2485.0 102.98877 9749.0 104.294327 2579.0 107.014008 2305.0 107.05088 3446.0 115.055809 3799.0 117.034897 31865.0 119.050423 29145.0 123.044662 2585.0 124.681618 2267.0 130.983688 24790.0 141.070984 45836.0 143.050262 559400.0 145.028778 17253.0 156.058868 3750.0 157.066132 53908.0 158.97847 17375.0 159.081421 76699.0 159.102753 9656.0 167.050064 9272.0 168.058563 3526.0 180.057617 5938.0 181.065735 41228.0 182.073761 55887.0 183.044601 3683.0 183.081635 84274.0 184.052628 15566.0 185.060822 410943.0 193.233231 2292.0 197.062088 3942.0 209.060425 3256.0 212.047882 2920.0 225.055801 6167.0 226.059402 5457.0 227.071548 1383040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124503 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124503 SCANS=22067 53.038952 22583.0 55.01828 21675.0 60.33017 3038.0 65.03891 20588.0 67.054527 11224.0 68.997498 51131.0 69.034019 3157.0 71.012947 11303.0 76.903313 2834.0 79.054489 62991.0 81.033531 22279.0 82.400558 3035.0 85.028679 5851.0 90.649437 3360.0 91.054337 577035.0 95.049118 43451.0 103.054131 4584.0 104.274834 3469.0 105.069473 3258.0 107.049103 1377148.0 109.028328 35801.0 110.036087 6296.0 111.044037 65169.0 115.053978 21304.0 117.069542 6314.0 118.641182 3197.0 119.049103 309067.0 120.05687 178177.0 120.066727 4649.0 121.028282 72163.0 121.064217 4629.0 123.04393 51977.0 129.069534 11638.0 131.049225 15116.0 131.085358 6702.0 133.064468 4312.0 135.043945 661171.0 136.040955 5194.0 136.051773 82492.0 137.023697 5030.0 141.069687 58483.0 144.056839 13904.0 145.064621 61504.0 147.043732 10577.0 153.069702 62354.0 154.076996 6270.0 155.085327 82564.0 157.064453 19970.0 159.080261 18477.0 160.051529 5082.0 161.059906 4737.0 161.095673 4754.0 165.069733 314945.0 166.073181 5373.0 168.057358 18885.0 169.064255 15670.0 173.058975 12026.0 173.096695 4249.0 181.064728 25361.0 182.07164 15115.0 183.080154 127474.0 186.066055 5505.0 187.074493 17500.0 193.062744 32283.0 194.06987 3737.0 197.058533 4799.0 199.075012 5982.0 201.090668 13915.0 210.066284 10643.0 211.075012 100168.0 212.080673 17625.0 214.059494 6507.0 221.381287 3004.0 228.074768 14701.0 229.085571 1392115.0 229.13942 115296.0 229.235046 10670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124504 PEPMASS=229.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124504 SCANS=22068 53.039101 21703.0 55.018311 23829.0 65.038986 22567.0 67.054512 12477.0 68.997437 61152.0 69.03389 3718.0 71.013153 12666.0 73.949989 2733.0 77.039047 4873.0 79.021393 16563.0 79.054489 76381.0 81.033722 28112.0 82.395912 3322.0 85.028671 4590.0 90.631233 2871.0 91.054314 663060.0 91.323128 2716.0 94.041153 3771.0 95.049179 45453.0 103.054161 9898.0 107.049072 1578308.0 109.028236 60003.0 110.036163 18998.0 111.043907 71722.0 115.054314 23813.0 117.069588 13422.0 119.049103 347519.0 120.056862 200203.0 121.028343 86076.0 121.038422 3076.0 121.064713 3976.0 123.043922 71240.0 127.110931 3591.0 128.062012 4244.0 129.069702 18535.0 131.048889 18915.0 131.085709 10580.0 133.064941 11738.0 135.04393 754898.0 136.051849 110945.0 137.022934 3740.0 139.207764 2972.0 141.069626 78230.0 144.05632 13039.0 145.064758 59591.0 147.043564 6438.0 152.061539 6305.0 153.069717 80663.0 154.077393 16561.0 155.085495 97152.0 157.06488 20571.0 158.069397 6089.0 159.080566 26836.0 160.051956 12527.0 164.651703 2799.0 165.069733 363011.0 166.075623 3744.0 168.056625 23935.0 169.064529 17831.0 171.043976 3282.0 173.059586 15048.0 173.095215 6137.0 181.065277 20423.0 182.072403 21944.0 183.080261 145812.0 184.168167 3946.0 185.39418 3174.0 187.075241 20709.0 193.062332 41190.0 194.071838 6476.0 197.059006 10719.0 199.074997 5358.0 200.078674 4154.0 201.090652 16013.0 210.066803 11871.0 211.07518 114948.0 212.080185 18602.0 213.053543 3621.0 214.060425 5062.0 228.074249 17167.0 229.085571 1549878.0 229.139725 162444.0 229.233841 6889.0 246.064804 3142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124505 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124505 SCANS=22069 52.60778 2812.0 52.642658 1838.0 64.610207 2586.0 85.736961 2075.0 92.383293 2379.0 143.050278 9073.0 174.058441 2129.0 183.081757 2781.0 185.060699 12213.0 226.877075 3247.0 227.070786 66696.0 228.891632 2847.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124506 PEPMASS=273.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124506 SCANS=22070 68.640038 1815.0 70.420868 2052.0 143.050201 12982.0 145.009888 2423.0 159.081085 3168.0 163.984222 2313.0 183.081726 2100.0 185.060791 14071.0 193.0504 4738.0 227.071472 69488.0 274.659637 2607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124507 PEPMASS=228.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124507 SCANS=22071 51.96249 2265.0 53.177898 2357.0 60.044689 4564.0 68.953087 2359.0 68.997208 5175.0 69.070236 2645.0 94.041031 3657.0 118.04129 3795.0 118.640541 3013.0 123.402847 2224.0 129.069458 4951.0 134.036652 2565.0 141.069839 11102.0 143.08577 2650.0 144.056534 9367.0 145.063828 5337.0 153.069839 17255.0 154.077744 9377.0 155.085953 3985.0 157.064529 40171.0 158.072876 2632.0 165.069626 28119.0 165.186401 2389.0 169.064667 2810.0 171.043472 18459.0 171.08046 5029.0 173.059509 20226.0 181.064697 44711.0 182.072495 25147.0 183.079956 34305.0 185.059967 26117.0 186.067047 9288.0 193.064499 18293.0 197.058853 4397.0 199.075104 57368.0 209.059647 21211.0 210.067276 52469.0 211.075012 108021.0 213.054306 49355.0 227.044235 4700.0 227.069962 161002.0 228.077774 471984.0 228.120285 13401.0 228.232162 51412.0 237.664703 2715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124508 PEPMASS=228.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=501-36-0 CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1 INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124508 SCANS=22072 55.934761 2886.0 60.04464 9890.0 68.997368 4932.0 69.070229 4786.0 71.01313 2174.0 97.100616 2121.0 104.27845 2457.0 111.477188 2479.0 118.041672 2225.0 136.20755 2340.0 141.069824 11109.0 143.968109 2265.0 144.056793 10878.0 145.064728 9109.0 153.069397 11978.0 154.077026 4948.0 155.084885 4283.0 157.064514 38465.0 158.073502 4204.0 159.080978 2880.0 163.939682 2767.0 165.06958 27031.0 169.064819 3035.0 171.043762 18296.0 171.080292 5379.0 173.059204 19442.0 181.064346 46622.0 181.952057 2930.0 182.072311 24557.0 183.080307 29514.0 184.050766 2713.0 185.059982 20153.0 186.067413 14028.0 193.06427 14774.0 197.059555 10202.0 198.100311 2142.0 199.075272 51612.0 209.059952 18685.0 210.067581 43589.0 211.07489 104851.0 213.054138 57071.0 220.635956 2641.0 227.070007 143555.0 228.077698 440704.0 228.231903 58840.0 238.512222 2539.0 245.964432 2151.0 438.658386 2373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124509 PEPMASS=140.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124509 SCANS=22073 59.812771 38238.0 60.529339 41445.0 70.942436 38734.0 74.097038 52177.0 78.034462 474425.0 82.386497 43004.0 91.450844 38812.0 92.365349 43875.0 94.029099 68385.0 95.013542 58724.0 96.045059 269933.0 112.039627 433620.0 116.227417 39038.0 116.972397 37710.0 118.134758 35226.0 122.023987 63344.0 123.006638 35945.0 136.189133 36671.0 140.034348 29791736.0 215.303986 37535.0 226.866165 36181.0 246.476669 39373.0 263.98111 40901.0 279.383972 37626.0 281.05072 42524.0 296.438965 35936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124511 PEPMASS=140.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124511 SCANS=22075 50.01572 3104.0 51.02338 10568.0 56.050018 5042.0 59.449928 2842.0 60.958038 4951.0 61.011089 79322.0 62.01498 3056.0 62.018848 18778.0 62.990349 39329.0 63.007092 3980.0 63.998161 108509.0 66.034309 5640.0 67.01828 4258.0 70.942039 3438.0 74.096748 87807.0 78.034088 108776.0 78.217827 2477.0 78.994843 26432.0 79.021477 112354.0 79.992737 6021.0 80.013184 3626.0 83.892937 2260.0 84.044456 10553.0 87.00174 3082.0 87.994667 4710.0 88.000137 69947.0 88.501694 4548.0 88.952248 2974.0 88.968712 3088.0 88.997879 31137.0 94.028503 11391.0 95.013229 19637.0 96.044456 42701.0 97.005333 28324.0 98.003227 13390.0 101.48436 20932.0 102.482277 24884.0 108.996147 9922.0 109.010109 4700.0 109.99424 16602.0 110.008553 5521.0 110.489769 63052.0 110.990303 6198.0 111.487587 86957.0 112.039192 123241.0 113.361 3001.0 114.089203 4225.0 116.971848 13340.0 118.001251 28392.0 118.502792 3477.0 118.628197 2193.0 118.999382 42127.0 119.013329 2962.0 119.495178 10173.0 120.493202 15730.0 121.516541 3987.0 122.023979 4575.0 123.007401 4307.0 128.005463 3879.0 131.994675 11557.0 132.498581 82329.0 132.999268 4810.0 140.03421 3672116.0 140.067108 96115.0 140.996613 6160.0 142.975372 33707.0 143.982834 6014.0 148.962524 3030.0 157.010956 13338.0 159.006592 209933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124512 PEPMASS=138.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124512 SCANS=22076 91.380539 2141.0 94.0298 1926371.0 94.997963 2170.0 104.203873 2136.0 138.019897 87489.0 157.960556 2733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124513 PEPMASS=303.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=SIZZGLHHFQZDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124513 SCANS=22077 56.265511 2413.0 59.70079 2283.0 60.538792 2481.0 67.270691 2335.0 72.009064 31049.0 72.045357 43339.0 74.024567 52602.0 84.009109 11195.0 98.024872 230766.0 99.009079 10465.0 111.033318 3328.0 112.040413 18817.0 116.050743 181952.0 120.476547 2166.0 130.066422 4345.0 142.066315 74906.0 156.031265 8448.0 157.536514 2180.0 158.060104 2377.0 159.092545 21594.0 186.056335 23139.0 195.092682 26126.0 197.108643 39919.0 203.08284 251471.0 223.087967 90275.0 241.098724 38039.0 285.088409 239635.0 303.098969 26087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124514 PEPMASS=305.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=SIZZGLHHFQZDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124514 SCANS=22078 55.01836 60878.0 72.71521 2935.0 73.02877 167764.0 79.021004 2938.0 88.039429 12828.0 96.044533 3493.0 100.039207 4452.0 101.023323 293406.0 102.187637 3085.0 103.054047 5387.0 115.054283 45878.0 117.057167 16892.0 117.069557 27876.0 118.065071 394182.0 130.065125 707121.0 132.080734 408862.0 132.092346 7183.0 142.065079 143301.0 143.072632 41604.0 144.044052 12781.0 144.080795 272936.0 146.060028 1134000.0 158.059906 17817.0 158.083725 11886.0 159.091644 906855.0 160.075699 77428.0 168.080627 19002.0 169.075974 27688.0 170.059906 255332.0 171.091873 14370.0 181.075806 19484.0 184.074585 4033.0 185.070572 3629.0 187.086441 44245.0 188.07048 950690.0 195.091782 30583.0 196.075485 18357.0 200.30603 3627.0 205.097076 176468.0 213.102173 42190.0 213.615326 3091.0 223.086044 59249.0 241.096802 144802.0 259.107422 669852.0 269.060028 4900.0 269.091797 116985.0 287.102356 258322.0 305.112091 84816.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124515 PEPMASS=327.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=SIZZGLHHFQZDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124515 SCANS=22079 66.733757 2327.0 73.506416 2469.0 92.367592 2638.0 96.005821 10302.0 98.984207 49617.0 127.367439 2600.0 140.152115 2500.0 141.015793 40735.0 162.8965 2609.0 174.992325 5509.0 181.073547 52055.0 182.057144 2545.0 210.052658 12887.0 227.078934 195518.0 250.99971 3369.0 327.094757 764825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124516 PEPMASS=607.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(3-carboxypropanoylamino)-3-indol-3-ylpropanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(O)=NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H16N2O5/c18-13(5-6-14(19)20)17-12(15(21)22)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=SIZZGLHHFQZDEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124516 SCANS=22080 51.48312 2645.0 56.750278 3350.0 66.750557 3263.0 72.008842 4343.0 74.024628 5937.0 88.892403 2378.0 98.024696 43987.0 116.050377 32937.0 116.998497 2842.0 136.226395 2946.0 142.066055 14724.0 159.092819 5586.0 166.034668 2700.0 197.108307 6460.0 203.082245 50201.0 223.087906 29827.0 238.651215 2751.0 243.581329 3042.0 285.088104 57841.0 303.09848 71777.0 305.119659 2872.0 319.944031 2780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124517 PEPMASS=326.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=monocrotaline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124517 SCANS=22081 56.050072 8671.0 57.033939 50084.0 65.039162 21584.0 66.046944 10209.0 67.042068 551879.0 67.054626 119287.0 68.049881 298035.0 69.057793 56473.0 69.070473 7152.0 70.065437 10941.0 70.073059 4940.0 71.049393 7733.0 78.046677 7754.0 79.054497 113638.0 80.049767 378819.0 81.033684 6436.0 81.057663 38108.0 81.070137 37290.0 82.060257 8920.0 82.065376 166406.0 83.049347 6469.0 84.044724 23695.0 84.081131 7337.0 85.052307 42494.0 86.06031 46983.0 87.044144 36541.0 89.766968 5825.0 91.054451 130274.0 92.049553 19727.0 92.062157 73458.0 92.375023 6466.0 93.057457 164853.0 93.070007 229782.0 94.065247 1461929.0 94.077789 56358.0 95.049316 32205.0 95.073067 952009.0 95.084846 24112.0 96.044518 32625.0 96.080841 240184.0 97.065033 22122.0 99.044037 45467.0 99.080582 11348.0 103.054161 75734.0 104.287323 4681.0 105.05735 19308.0 105.069557 43074.0 106.065132 256876.0 107.072838 32632.0 108.05706 5765.0 108.080757 214423.0 109.064934 30137.0 109.088341 36731.0 110.059967 99553.0 110.072433 11330.0 110.09655 73610.0 111.067787 11901.0 112.075737 9661.0 117.070213 7379.0 118.065117 75102.0 119.07312 30161.0 119.085564 4874.0 120.080833 4381186.0 121.088608 3952637.0 122.096367 804583.0 123.044243 5075.0 123.103973 20949.0 124.075027 8274.0 125.059578 25459.0 129.069168 4784.0 134.096451 5921.0 135.08049 19435.0 136.075943 56979.0 136.112167 44732.0 137.083694 8162.0 138.09137 764474.0 139.099091 223054.0 140.10701 187005.0 142.086273 6830.0 146.096298 50782.0 147.104568 6453.0 148.112152 39060.0 149.08345 6525.0 150.091614 30552.0 152.070175 8112.0 153.078354 96110.0 155.093948 12573.0 156.101898 225712.0 163.075638 6332.0 164.106934 502890.0 165.115143 8071.0 166.086075 28530.0 174.091461 19482.0 176.105988 7997.0 180.101273 49626.0 182.117371 77660.0 184.09668 248428.0 185.068283 19062.0 192.102386 28031.0 194.117493 1020341.0 195.125092 152017.0 195.232666 5270.0 208.097427 26524.0 210.112335 88343.0 212.128204 99772.0 222.112701 61397.0 227.115936 36473.0 228.123199 47316.0 236.127396 12493.0 237.13562 509870.0 238.143463 176352.0 252.12355 48329.0 254.137665 60411.0 270.133972 30264.0 280.15387 379434.0 298.164307 200367.0 298.202118 8416.0 308.148376 8509.0 326.159332 10788803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124518 PEPMASS=348.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=monocrotaline CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 INCHI=InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1 INCHIAUX=QVCMHGGNRFRMAD-XFGHUUIASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124518 SCANS=22082 55.654202 1988.0 65.842003 2127.0 66.74147 2226.0 69.500031 2252.0 72.182289 2047.0 73.957657 2351.0 92.379349 2467.0 118.654701 3063.0 120.080818 40171.0 123.614304 2355.0 162.041672 2805.0 197.211105 2373.0 267.738831 2486.0 278.048279 2391.0 297.396973 2138.0 319.864563 3487.0 347.855927 4319.0 348.14151 174318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124519 PEPMASS=408.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H22FN3O3/c24-18-9-3-4-10-19(18)25-21(28)15-27-20-11-5-2-8-16(20)17(14-22(27)29)23(30)26-12-6-1-7-13-26/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,25,28) INCHIAUX=ZQXBQBAZHPOSLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124519 SCANS=22083 50.59161 2973.0 64.030792 2752.0 65.41571 3010.0 67.054741 3159.0 69.066032 8315.0 69.07029 252243.0 70.065491 12906.0 78.348389 3394.0 82.065338 12208.0 84.081009 80228.0 94.999184 3194.0 98.060127 3118.0 98.096527 385466.0 106.065002 6775.0 112.075737 694502.0 128.049667 39197.0 130.06514 107209.0 132.044479 4405.0 133.052612 24677.0 133.062607 3262.0 142.064819 4578.0 143.073456 4396.0 144.079895 4639.0 146.059616 11391.0 156.044296 41276.0 156.08165 6162.0 157.052689 4338.0 157.077057 3963.0 158.045288 7290.0 158.060059 200905.0 167.072342 5561.0 169.075974 103685.0 173.071228 3498.0 180.080933 6658.0 182.098175 6520.0 183.091858 12670.0 185.070801 17704.0 186.054886 244915.0 193.089203 4074.0 197.106903 6611.0 198.128174 6230.0 208.112503 14904.0 213.065689 40460.0 213.138336 15363.0 225.138519 157566.0 226.111176 6528.0 239.118515 3739.0 241.133514 74506.0 249.865799 3610.0 257.128235 753186.0 269.128204 889351.0 276.095764 3786.0 280.142456 4066.0 297.123077 1976756.0 310.152893 30032.0 408.138702 5983.0 417.156494 3573.0 422.349457 3335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124520 PEPMASS=430.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H22FN3O3/c24-18-9-3-4-10-19(18)25-21(28)15-27-20-11-5-2-8-16(20)17(14-22(27)29)23(30)26-12-6-1-7-13-26/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,25,28) INCHIAUX=ZQXBQBAZHPOSLU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124520 SCANS=22084 50.112629 2875.0 56.181221 2665.0 73.946747 2523.0 87.836197 2282.0 92.371223 3085.0 95.651222 2798.0 115.11084 2577.0 136.200821 3717.0 284.480408 3067.0 297.776703 3423.0 347.08078 6205.0 412.142426 18469.0 430.153168 3644325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124521 PEPMASS=521.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Betnovate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=SNHRLVCMMWUAJD-SUYDQAKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124521 SCANS=22085 73.973007 4027.0 78.24942 2572.0 91.761978 2373.0 92.403381 3184.0 101.06089 170773.0 104.316139 2727.0 112.985733 116693.0 180.972916 14501.0 189.614548 2840.0 209.391846 5702.0 248.960876 48197.0 307.134155 4351.0 316.9487 20527.0 338.151733 5662.0 353.176788 21871.0 361.181061 3216.0 367.804626 3023.0 373.182831 96083.0 455.245087 19322.0 463.92337 2837.0 475.250366 28543.0 520.986145 3182.0 521.255737 73927.0 776.135193 3214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124522 PEPMASS=477.265 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Betnovate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=SNHRLVCMMWUAJD-SUYDQAKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124522 SCANS=22086 53.039101 13812.0 53.04314 3173.0 55.01833 6027.0 55.05468 7273.0 57.070389 41624.0 65.039032 13000.0 67.054604 54715.0 69.033882 12672.0 69.070221 23690.0 75.044243 5763.0 79.054482 48223.0 81.070152 27712.0 81.996597 3099.0 83.085609 7547.0 85.064789 23332.0 91.048317 4325.0 91.054337 123105.0 93.069977 91831.0 95.049088 12557.0 95.085541 111764.0 97.064873 13636.0 103.054176 7401.0 103.07515 16942.0 105.069893 114733.0 107.049103 8030.0 107.085449 146858.0 108.643967 3591.0 109.064659 15102.0 109.101158 76654.0 111.080063 5037.0 113.697227 3226.0 115.054047 22447.0 115.075172 4671.0 116.062424 4807.0 117.069763 35905.0 119.085449 165131.0 119.095169 5480.0 120.055733 3420.0 121.064713 171045.0 121.101189 75128.0 123.035843 3532.0 123.080353 98467.0 125.059593 7884.0 125.095917 17452.0 128.061905 37833.0 129.069672 25479.0 130.077499 5002.0 131.085449 64314.0 132.056519 15496.0 133.064468 6667.0 133.101212 52537.0 135.080383 135654.0 137.09642 30151.0 139.111023 3075.0 141.069839 27824.0 142.077438 18643.0 143.085449 86951.0 144.057098 17340.0 145.064514 50986.0 145.100677 43566.0 146.072525 7074.0 147.080322 352219.0 149.095825 43776.0 151.074982 5233.0 151.111649 5717.0 153.069702 5947.0 153.091202 70828.0 155.085052 22800.0 156.093414 4386.0 157.064972 12500.0 157.100845 26271.0 158.072678 39290.0 159.080322 176281.0 159.114258 4214.0 160.087234 4536.0 161.06015 7150.0 161.096054 73373.0 163.075546 7469.0 165.069885 13228.0 165.090729 3795.0 167.084961 13488.0 167.106522 51818.0 169.064209 16026.0 169.101303 7208.0 170.072586 15558.0 171.080276 240446.0 171.116089 14139.0 172.088455 3926.0 173.095963 105094.0 175.111206 6599.0 177.09053 19622.0 178.076965 13579.0 179.086227 24384.0 180.093109 6104.0 181.065887 3866.0 181.101089 6988.0 182.071228 5778.0 183.079849 27810.0 184.088882 4161.0 185.095978 157826.0 185.444168 4528.0 187.075165 85724.0 187.111832 16959.0 189.090515 6755.0 190.077789 11282.0 191.086121 13237.0 192.093475 6025.0 193.101379 25275.0 194.072693 4341.0 195.0802 30370.0 195.116058 5738.0 196.088074 18376.0 197.095734 47755.0 198.103714 12826.0 199.076416 4347.0 199.111771 23004.0 201.088821 3501.0 202.07663 5154.0 203.085922 13100.0 203.106354 11098.0 204.09346 12621.0 205.100357 18269.0 207.079956 7428.0 207.116699 16337.0 208.087738 44817.0 208.880432 12520.0 209.096222 62978.0 210.103119 21141.0 211.076294 3586.0 211.111893 37782.0 213.090332 5623.0 213.127136 26203.0 215.085617 7579.0 216.093796 5640.0 217.100586 13283.0 219.080444 18061.0 219.117172 8109.0 220.088318 7493.0 221.095581 85228.0 221.132065 6164.0 222.103531 32703.0 223.111649 89256.0 224.119202 14704.0 225.089539 4084.0 225.126434 19873.0 227.107635 4808.0 229.102127 14507.0 230.107834 17683.0 231.080002 4882.0 231.116608 16882.0 232.088165 7267.0 232.124496 4571.0 233.095673 35703.0 234.102707 29817.0 235.111374 53559.0 235.148895 6932.0 236.11937 15278.0 237.093552 3321.0 237.126312 31825.0 238.135406 5188.0 239.106018 15255.0 239.142441 13199.0 243.11644 15883.0 244.123566 7182.0 245.095535 19328.0 245.13237 12971.0 246.102692 16916.0 247.111053 46679.0 248.119156 49140.0 249.127335 59824.0 250.133347 7024.0 251.105469 3308.0 251.141876 17328.0 253.157211 6222.0 259.110321 36025.0 260.119019 18343.0 261.126801 63342.0 261.161316 13446.0 262.13443 45989.0 263.111572 9893.0 263.142456 172230.0 263.174561 7374.0 264.150269 27495.0 265.157867 7547.0 267.173462 4544.0 271.111023 21325.0 272.118378 19248.0 273.127716 6819.0 273.161438 4210.0 274.134125 15290.0 275.109375 6556.0 275.141541 36725.0 276.151062 15628.0 277.122589 14425.0 277.157623 109428.0 278.165405 62478.0 279.173798 486499.0 281.154419 6155.0 281.188171 7220.0 286.134888 18274.0 289.123016 10228.0 289.15802 43911.0 290.130066 4758.0 291.138733 8740.0 291.173676 124364.0 295.135162 7837.0 295.169037 30274.0 297.184204 15535.0 301.158813 55592.0 304.145508 4892.0 307.169037 56074.0 309.184906 45714.0 311.165192 6067.0 319.168762 171468.0 325.179443 27600.0 327.194885 6926.0 337.179199 213442.0 355.18988 167861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124523 PEPMASS=511.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Betnovate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,16,19-21,29,31H,5-9,12,14-15H2,1-4H3/t16-,19-,20-,21-,24-,25-,26-,27-/m0/s1 INCHIAUX=SNHRLVCMMWUAJD-SUYDQAKGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124523 SCANS=22087 55.091301 2923.0 61.68631 2751.0 65.998901 2560.0 82.417328 2477.0 102.956787 14058.0 104.308792 3414.0 112.985832 4680.0 208.11879 5425.0 208.141541 6181.0 238.932404 3829.0 270.377228 2894.0 303.258911 3077.0 306.923584 3102.0 399.01297 3146.0 511.222809 17477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124524 PEPMASS=227.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methoxychromone-3-carboxaldehyde CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2occ(C=O)c(=O)c2c1 INCHI=InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 INCHIAUX=ILFXSWVYDSZVBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124524 SCANS=22088 53.608028 2120.0 62.866348 1914.0 67.304893 1960.0 84.95974 2652.0 90.976807 11238.0 92.384956 2552.0 136.221085 2671.0 184.098755 3711.0 219.440521 2238.0 227.031265 1121539.0 245.042374 2832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124525 PEPMASS=205.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Methoxychromone-3-carboxaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2occ(C=O)c(=O)c2c1 INCHI=InChI=1S/C11H8O4/c1-14-8-2-3-10-9(4-8)11(13)7(5-12)6-15-10/h2-6H,1H3 INCHIAUX=ILFXSWVYDSZVBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124525 SCANS=22089 53.002708 39061.0 53.039089 20750.0 55.018501 4727.0 68.377663 2482.0 79.054451 4062.0 88.579781 2682.0 91.054237 12865.0 92.02578 13293.0 92.393288 3223.0 95.049042 13620.0 104.963387 3331.0 117.828911 2757.0 118.673393 3714.0 119.049278 28042.0 121.064659 21248.0 123.043823 3209.0 124.658707 2786.0 125.059753 10638.0 134.036194 108093.0 147.043915 54948.0 149.021805 6030.0 149.05957 12220.0 151.038849 315545.0 157.996643 3918.0 159.044327 6565.0 160.015945 11753.0 162.030945 229393.0 174.609268 3147.0 175.038773 78789.0 177.054459 74110.0 190.025696 81422.0 203.032959 22239.0 205.049393 2744399.0 206.020523 4971.0 221.044205 1749296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124526 PEPMASS=239.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=79966-13-5 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21 INCHI=InChI=1S/C10H7ClN2O3/c1-12-7-5-3-2-4-6(7)8(11)9(10(12)14)13(15)16/h2-5H,1H3 INCHIAUX=KPDOVJBEKCRATD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124526 SCANS=22090 56.004021 2744.0 65.897537 2620.0 82.440613 2850.0 83.5634 2774.0 87.286583 2860.0 89.038742 3478.0 91.135094 2587.0 95.223213 2631.0 103.05381 3932.0 104.048752 3974.0 115.05426 4804.0 117.0569 18499.0 118.064919 4198.0 122.999603 23894.0 123.369392 2472.0 128.04924 12464.0 129.056549 3010.0 130.06514 156669.0 131.049347 54488.0 131.059692 6502.0 132.044357 4580.0 143.061157 5380.0 146.060211 28181.0 150.010208 10651.0 151.017365 3202.0 156.044586 19044.0 158.059967 164299.0 163.017975 18154.0 164.010696 4424.0 164.026154 185719.0 165.033951 930950.0 166.004974 5354.0 174.054413 29594.0 175.018295 12653.0 178.005875 23943.0 180.02095 332513.0 181.028809 102701.0 187.050293 79384.0 192.02095 165175.0 193.028839 300730.0 195.007492 12687.0 204.052414 4342.0 207.588898 3113.0 208.01593 1422080.0 209.023499 83632.0 222.01889 212810.0 225.017883 17022.0 239.021561 2134530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124527 PEPMASS=261.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=79966-13-5 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21 INCHI=InChI=1S/C10H7ClN2O3/c1-12-7-5-3-2-4-6(7)8(11)9(10(12)14)13(15)16/h2-5H,1H3 INCHIAUX=KPDOVJBEKCRATD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124527 SCANS=22091 51.12727 2084.0 58.955059 1991.0 59.486801 1864.0 64.322487 1844.0 70.762444 2048.0 84.960136 4371.0 95.296188 1951.0 104.261124 2089.0 161.802002 2177.0 178.632492 2048.0 206.538605 1916.0 261.002991 25738.0 263.745972 1991.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124528 PEPMASS=517.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,4-Dichloro-5-[(2-nitrophenyl)sulfanyl]-3b,4,5,6,6a,7,9,9a,10,12a-decahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cc(Cl)cc3c2N1CC1CC=CC31 INCHI=InChI=1S/C25H22Cl2N2O4S/c26-13-8-15-14-5-3-4-12(14)11-28-23(15)16(9-13)21-17(24(28)25(30)31)10-20(22(21)27)34-19-7-2-1-6-18(19)29(32)33/h1-3,5-9,12,14,17,20-22,24H,4,10-11H2,(H,30,31) INCHIAUX=WJEJCBPKPWKMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124528 SCANS=22092 69.033524 13387.0 78.033638 16213.0 79.054047 7191.0 82.81443 2721.0 93.38723 3130.0 97.028473 25943.0 98.005814 25243.0 99.059822 2941.0 106.028603 5598.0 109.507637 2924.0 119.941887 3465.0 138.000412 14711.0 161.095505 5386.0 164.025925 43573.0 180.080673 19606.0 181.088409 36342.0 182.09552 4102.0 188.025909 5330.0 192.077209 3076.0 194.095856 62740.0 201.034042 32475.0 202.042007 44567.0 203.049179 6607.0 204.056885 5433.0 206.094803 3436.0 207.065994 3657.0 208.936966 3618.0 209.38446 3116.0 214.041412 80189.0 215.049271 18631.0 216.057053 152371.0 217.065048 3717.0 218.072754 4077.0 226.041412 5839.0 228.056122 6125.0 229.06514 37934.0 230.035858 6982.0 230.07164 21472.0 230.096741 3571.0 232.052155 12637.0 232.11174 4713.0 234.020279 3993.0 238.042068 5478.0 239.048157 30354.0 240.056503 65511.0 241.065475 23889.0 242.037521 13496.0 242.072403 194346.0 242.099976 7920.0 243.078934 4685.0 243.103989 22100.0 244.110886 4580.0 245.120453 13227.0 246.127029 36368.0 247.135147 20133.0 252.056793 5366.0 253.065247 6499.0 254.072495 12876.0 255.079712 7154.0 256.809845 3546.0 258.071259 3439.0 260.046631 29102.0 262.062561 20940.0 263.05014 6311.0 265.064362 6003.0 266.036957 3835.0 266.071838 14126.0 267.0802 6441.0 268.086884 30945.0 276.056763 5742.0 278.071991 37032.0 279.080261 4689.0 280.088043 821449.0 281.096252 68384.0 282.103638 690538.0 286.058228 22701.0 292.13443 3629.0 294.615082 3412.0 296.081757 10785.0 296.317169 3193.0 298.098175 41659.0 316.063904 6416.0 324.077759 112708.0 326.093262 253280.0 327.101562 86023.0 363.078613 15595.0 369.112762 3382.0 415.050018 24522.0 435.093536 31065.0 451.025818 4121.0 453.103149 45384.0 471.071533 4241.0 481.097076 520096.0 517.073425 204057.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124529 PEPMASS=515.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,4-Dichloro-5-[(2-nitrophenyl)sulfanyl]-3b,4,5,6,6a,7,9,9a,10,12a-decahydrocyclopenta[c]cyclopenta[4,5]pyrido[3,2,1-ij]quinoline-7-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cc(Cl)cc3c2N1CC1CC=CC31 INCHI=InChI=1S/C25H22Cl2N2O4S/c26-13-8-15-14-5-3-4-12(14)11-28-23(15)16(9-13)21-17(24(28)25(30)31)10-20(22(21)27)34-19-7-2-1-6-18(19)29(32)33/h1-3,5-9,12,14,17,20-22,24H,4,10-11H2,(H,30,31) INCHIAUX=WJEJCBPKPWKMSC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124529 SCANS=22093 50.6926 2337.0 52.837849 2425.0 57.85738 2591.0 57.975262 3435.0 73.973541 2561.0 78.034592 14128.0 90.034897 49023.0 94.029892 2783.0 106.029877 13001.0 114.89875 2477.0 120.99929 14034.0 122.02504 5819.0 127.668793 2778.0 134.007339 3292.0 140.777939 2343.0 144.022079 2902.0 146.961166 52378.0 153.996887 411608.0 154.993027 3096.0 174.956284 56652.0 198.276611 2570.0 206.322479 2436.0 232.393143 2953.0 242.943329 27273.0 294.068359 6500.0 310.931335 6106.0 479.084106 76323.0 514.972839 5213.0 515.061584 3153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124530 PEPMASS=409.249 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 15-acetyl-5-ethyl-5,15-diazahexacyclo[14.2.2.1<1,5>.0<8,16>.0<8,21>.0<9 ,14>]henicosa-9,11,13-triene-17-carboxylate, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[N+]12CCCC34CCC5(C(C(=O)OC)C3)N(C(C)=O)c3ccccc3C5(CC1)C42 INCHI=InChI=1S/C25H33N2O3/c1-4-27-14-7-10-23-11-12-25(19(16-23)21(29)30-3)24(13-15-27,22(23)27)18-8-5-6-9-20(18)26(25)17(2)28/h5-6,8-9,19,22H,4,7,10-16H2,1-3H3/q+1 INCHIAUX=LETLXEQFYFDEOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124530 SCANS=22094 56.049889 4460.0 58.065578 59713.0 67.054672 5590.0 70.065422 5807.0 72.081078 133128.0 73.951637 3408.0 79.054588 6115.0 81.069962 7486.0 83.073051 18334.0 84.081009 75566.0 86.096619 315717.0 91.054459 6875.0 93.070084 15453.0 94.065361 3892.0 95.085503 5188.0 96.080742 20524.0 98.096428 77485.0 104.279739 4452.0 105.069878 8156.0 106.065102 3645.0 107.08474 5701.0 108.080559 23305.0 109.088547 128979.0 110.096413 16769.0 112.111969 102640.0 117.069504 3653.0 118.065514 4657.0 119.085297 8308.0 120.080833 3758.0 122.096329 20256.0 124.112007 416507.0 128.106949 13702.0 130.065018 56607.0 132.080643 5826.0 136.111984 17923.0 138.127914 34313.0 140.814575 3424.0 144.080826 39162.0 148.112503 4604.0 150.127716 16900.0 154.064621 6385.0 156.080841 49867.0 158.096497 6431.0 164.142868 19306.0 165.019592 3419.0 166.15889 8157.0 168.080505 30163.0 169.088394 15074.0 170.060135 19065.0 170.096771 16406.0 172.407913 3594.0 180.080383 39891.0 181.089066 6821.0 182.096237 35313.0 183.06604 3558.0 183.104401 7891.0 184.074463 4915.0 184.112076 4724.0 188.069794 8204.0 194.095718 37862.0 196.074326 5079.0 196.112213 21543.0 196.13092 3524.0 198.090912 17503.0 202.086075 49301.0 206.09671 14037.0 207.105133 24885.0 208.112244 59127.0 209.11853 3988.0 210.127274 65717.0 214.085999 18422.0 215.094238 20101.0 216.102753 12915.0 220.112183 35120.0 222.091019 7577.0 222.127594 114387.0 223.099213 5331.0 223.12262 12800.0 224.143799 54365.0 225.138428 4916.0 228.101959 4323.0 234.089081 4071.0 234.127777 46063.0 236.107132 16958.0 236.143005 123573.0 236.16893 6761.0 237.138077 4243.0 238.085999 4857.0 246.149292 31584.0 248.108627 4016.0 248.143143 30664.0 249.137802 4018.0 250.124207 4117.0 250.159195 20682.0 251.122101 3798.0 251.152023 24608.0 253.107697 4686.0 253.16861 6135.0 258.955566 3773.0 262.12326 7697.0 262.158508 29795.0 264.137787 34053.0 264.171173 5969.0 265.133484 5488.0 265.167206 3754.0 266.142365 8291.0 268.132965 15153.0 277.134613 4055.0 277.170624 13008.0 278.152649 21949.0 279.149109 49604.0 279.185394 23448.0 281.200745 59748.0 281.233459 5172.0 290.15271 13697.0 293.164581 25323.0 294.14859 16872.0 296.163635 39018.0 305.164612 48181.0 307.179688 16800.0 307.216766 46230.0 308.163483 40558.0 309.159882 20725.0 310.170288 19484.0 320.189514 5521.0 321.195984 57691.0 322.178925 7816.0 323.211823 13551.0 335.211121 152376.0 337.190643 87096.0 338.201508 5099.0 339.206116 26161.0 347.17453 77585.0 349.185425 8111.0 349.197388 7174.0 349.230072 37057.0 352.177521 15078.0 364.785919 3893.0 365.183014 30149.0 367.237244 444644.0 377.221191 38017.0 379.201416 139673.0 379.24469 3931.0 381.216644 23627.0 407.117584 4312.0 409.247864 5351421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124531 PEPMASS=388.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(4-methylphenyl)amino]methyl}-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazolin e-2-thione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2nn(CNc3ccc(C)cc3)c(=S)o2)cc(OC)c1OC INCHI=InChI=1S/C19H21N3O4S/c1-12-5-7-14(8-6-12)20-11-22-19(27)26-18(21-22)13-9-15(23-2)17(25-4)16(10-13)24-3/h5-10,20H,11H2,1-4H3 INCHIAUX=LZCFOUURNUCRRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124531 SCANS=22095 51.71743 2824.0 54.017769 2989.0 56.831299 3195.0 67.041786 4211.0 78.046753 3188.0 79.054268 5671.0 80.04969 30000.0 81.05735 4200.0 82.406853 4344.0 91.054222 58010.0 92.062057 15773.0 92.384201 3435.0 92.91655 3798.0 94.065002 12404.0 104.049347 28531.0 104.297096 4054.0 106.057243 6120.0 106.064911 101820.0 107.064934 5585.0 107.072723 103330.0 117.057289 5711.0 118.028526 6428.0 118.064934 603281.0 118.664162 3594.0 119.0728 308202.0 122.059929 6551.0 123.851517 3437.0 130.02858 6347.0 135.056519 6904.0 135.067566 110273.0 141.069595 21984.0 148.062851 37375.0 151.062592 2579387.0 151.989883 3665.0 153.067535 7125.0 155.048386 22236.0 165.065643 560950.0 167.072647 76894.0 168.080521 218081.0 169.064362 47927.0 178.065445 5914.0 181.089691 3221.0 195.066711 4104.0 196.075439 1178976.0 208.196228 15775.0 209.046738 12663.0 210.091003 18185.0 223.062164 17941.0 224.07019 2785862.0 250.086594 4498.0 254.080032 6757.0 343.852539 3376.0 346.129608 3891.0 388.128174 2616975.0 390.115173 3512.0 406.13858 66416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124532 PEPMASS=184.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-FLUORO-DL-PHENYLALANINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(F)cc1)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=XWHHYOYVRVGJJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124532 SCANS=22096 65.0392 5398.0 72.937523 12444.0 73.894051 5191.0 75.023232 9852.0 77.038857 20387.0 91.054337 1108153.0 97.044838 470548.0 97.050346 6349.0 98.28511 5522.0 101.038261 9389.0 103.054123 33731.0 106.041656 9280.0 107.362694 5259.0 109.04464 99294.0 109.064697 8489.0 111.060379 113102.0 113.964043 5279.0 117.057198 177931.0 118.065048 5247943.0 121.044701 1294253.0 123.059662 9416.0 125.03965 1142929.0 129.044632 26177.0 137.062683 5582.0 138.071304 18061714.0 139.054855 9768.0 149.039612 603738.0 167.05011 533336.0 184.076599 780807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124533 PEPMASS=182.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-FLUORO-DL-PHENYLALANINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc(F)cc1)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=XWHHYOYVRVGJJY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124533 SCANS=22097 57.454868 2247.0 65.16317 2043.0 66.349983 2113.0 72.008842 261979.0 73.960121 3421.0 74.016701 2257.0 87.555763 2691.0 87.925613 4581.0 92.386391 2399.0 95.030251 31489.0 101.040077 2400.0 103.920441 3887.0 111.893356 2451.0 119.050377 2908.0 121.045937 600613.0 125.942863 2424.0 136.056763 36645.0 137.040649 15531.0 153.043243 2576.0 164.051941 9267.0 165.035812 772680.0 181.898773 7720.0 182.062424 786830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124534 PEPMASS=434.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H19N5O3S/c1-13-3-9-17(10-4-13)27-20-19(21(30)24-12-23-20)26-22(27)31-11-18(29)25-16-7-5-15(6-8-16)14(2)28/h3-10,12H,11H2,1-2H3,(H,25,29)(H,23,24,30) INCHIAUX=QTZHNNMDOCHFGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124534 SCANS=22098 50.090961 3111.0 60.774689 3340.0 65.412918 3751.0 67.712196 3100.0 73.937401 3191.0 97.054321 3578.0 103.054909 3076.0 105.070282 6216.0 130.065308 42639.0 131.072983 4052.0 135.026611 4583.0 145.07605 18514.0 148.075455 19748.0 150.036942 15500.0 157.075943 18517.0 158.060059 31957.0 158.083466 5371.0 159.067505 16359.0 160.076294 4202.0 162.037048 227358.0 164.052963 31362.0 165.872772 3471.0 169.075851 14460.0 172.086777 72562.0 174.03775 14328.0 175.032318 26873.0 183.05481 3965.0 184.086411 28769.0 184.903946 3679.0 185.07135 6302.0 185.094589 15963.0 185.365372 3880.0 186.077667 4238.0 189.047974 202177.0 190.031921 257882.0 193.042953 104950.0 198.065933 19538.0 199.032776 4649.0 202.043198 44469.0 209.079605 3285.0 211.073456 7377.0 212.081711 785669.0 213.089264 76859.0 216.058731 120897.0 217.042801 18411.0 226.043121 3810.0 228.057831 6542.0 230.038055 395755.0 237.076752 21945.0 238.084686 74762.0 239.09317 7177.0 244.053635 2245236.0 246.070053 5848.0 253.054382 24838.0 256.03891 6864.0 257.048737 185820.0 262.064606 66609.0 271.064423 1308134.0 272.047974 4129.0 299.059357 3094797.0 343.651123 3793.0 399.454834 4256.0 434.127625 38315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124535 PEPMASS=432.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H19N5O3S/c1-13-3-9-17(10-4-13)27-20-19(21(30)24-12-23-20)26-22(27)31-11-18(29)25-16-7-5-15(6-8-16)14(2)28/h3-10,12H,11H2,1-2H3,(H,25,29)(H,23,24,30) INCHIAUX=QTZHNNMDOCHFGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124535 SCANS=22099 57.975151 106311.0 57.97839 4742.0 65.010483 5195.0 65.014091 100549.0 65.998169 52548.0 68.013657 4510.0 71.760277 2940.0 92.025337 52963.0 93.009209 3251.0 95.978607 6746.0 96.986473 10958.0 118.662201 3221.0 123.997711 3739.0 131.06105 14000.0 134.061584 6401.0 140.543549 2847.0 151.022141 16431.0 155.061539 598803.0 156.056686 14753.0 159.055954 11095.0 173.048126 214583.0 178.032715 47818.0 182.072113 27756.0 186.066772 24287.0 187.033279 57213.0 197.058929 42263.0 198.067566 16710.0 206.028076 271739.0 210.70578 4427.0 213.077515 27281.0 214.044708 22693.0 225.07814 311185.0 228.023453 19015.0 228.06131 3208.0 230.039368 5945.0 236.070496 14710.0 237.079453 3820.0 240.064255 15248.0 240.089096 41561.0 241.072617 19140.0 255.034714 181135.0 256.04248 206637.0 257.050232 326604.0 269.050323 32676.0 271.066132 62814.0 297.044434 41709.0 315.125122 6155.0 344.593323 2993.0 358.130829 136338.0 394.749847 3322.0 432.113464 500919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124536 PEPMASS=456.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-acetylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc(NC(=O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)cc1 INCHI=InChI=1S/C22H19N5O3S/c1-13-3-9-17(10-4-13)27-20-19(21(30)24-12-23-20)26-22(27)31-11-18(29)25-16-7-5-15(6-8-16)14(2)28/h3-10,12H,11H2,1-2H3,(H,25,29)(H,23,24,30) INCHIAUX=QTZHNNMDOCHFGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124536 SCANS=22100 62.787472 3565.0 92.367393 3510.0 97.627068 2762.0 116.083527 2672.0 119.167023 2882.0 157.955444 3375.0 161.900497 2569.0 200.280579 2667.0 242.196991 3225.0 268.126862 3106.0 279.031311 74182.0 280.038025 17583.0 285.92923 2861.0 321.039185 6952.0 340.378632 3069.0 374.291809 3481.0 455.60083 13566.0 456.109406 3555954.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124537 PEPMASS=455.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](8-methoxy-2-oxochromen-3-yl)carboxamid e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12 INCHI=InChI=1S/C22H19BrN2O4/c1-12-15(16-11-14(23)6-7-18(16)25-12)8-9-24-21(26)17-10-13-4-3-5-19(28-2)20(13)29-22(17)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,24,26) INCHIAUX=RALJCZKIMROZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124537 SCANS=22101 60.542938 3538.0 73.54747 3169.0 89.038544 17924.0 91.811028 3285.0 105.6922 3550.0 115.054611 5262.0 116.026398 4983.0 117.033157 18210.0 119.049332 44939.0 128.062454 5148.0 129.06987 66323.0 130.065079 460134.0 130.151062 3785.0 131.073257 28005.0 135.043915 3846.0 142.064789 15719.0 144.080521 52893.0 154.065582 18456.0 155.072861 25240.0 156.08078 1467098.0 157.088547 5720178.0 171.091187 5437.0 175.039062 34991.0 187.026337 5138.0 189.078735 31978.0 202.049774 58556.0 203.03447 5503.0 206.022369 5860.0 207.975006 14827.0 209.992172 5900.0 220.05983 39109.0 220.983627 91610.0 221.044296 495554.0 223.990372 4400.0 234.998672 8722.0 236.006729 6260356.0 244.061523 4764.0 246.07518 53866.0 374.124237 28507.0 376.139801 5014.0 437.036469 18822.0 455.05954 355473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124538 PEPMASS=477.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](8-methoxy-2-oxochromen-3-yl)carboxamid e CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12 INCHI=InChI=1S/C22H19BrN2O4/c1-12-15(16-11-14(23)6-7-18(16)25-12)8-9-24-21(26)17-10-13-4-3-5-19(28-2)20(13)29-22(17)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,24,26) INCHIAUX=RALJCZKIMROZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124538 SCANS=22102 53.208858 2370.0 54.42886 2655.0 56.965179 3611.0 60.935329 2446.0 73.056541 2598.0 73.957314 3114.0 104.2882 2816.0 157.088333 6409.0 180.945847 2631.0 245.263016 2656.0 303.903015 3131.0 477.041565 1381675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124539 PEPMASS=453.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](8-methoxy-2-oxochromen-3-yl)carboxamid e CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12 INCHI=InChI=1S/C22H19BrN2O4/c1-12-15(16-11-14(23)6-7-18(16)25-12)8-9-24-21(26)17-10-13-4-3-5-19(28-2)20(13)29-22(17)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,24,26) INCHIAUX=RALJCZKIMROZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124539 SCANS=22103 78.91861 31056.0 84.671837 2436.0 96.009361 2508.0 103.951378 2586.0 104.027023 8834.0 106.052193 2432.0 112.985603 60828.0 117.034309 11230.0 132.021606 290017.0 134.434372 2536.0 136.231216 3420.0 147.045074 182201.0 157.341232 2670.0 159.018036 4088.0 159.032669 65105.0 160.017258 18067.0 161.023895 3314.0 173.048233 6277.0 174.055908 36066.0 175.039948 104285.0 180.972855 17854.0 189.042725 6254.0 203.157639 3043.0 208.249481 12801.0 217.037735 16614.0 248.959641 23830.0 249.152008 3262.0 266.987762 3902.0 274.983124 5160.0 276.997559 48237.0 311.965942 2605.0 316.98642 5003.0 328.987457 4215.0 366.978851 3960.0 452.983643 13349.0 453.045288 286756.0 464.74057 3145.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124540 PEPMASS=499.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-(5-bromo-2-methylindol-3-yl)ethyl](8-methoxy-2-oxochromen-3-yl)carboxamid e CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12 INCHI=InChI=1S/C22H19BrN2O4/c1-12-15(16-11-14(23)6-7-18(16)25-12)8-9-24-21(26)17-10-13-4-3-5-19(28-2)20(13)29-22(17)27/h3-7,10-11,25H,8-9H2,1-2H3,(H,24,26) INCHIAUX=RALJCZKIMROZGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124540 SCANS=22104 66.751213 3529.0 86.04245 2399.0 104.298576 3257.0 118.670143 3374.0 131.116791 2367.0 132.021317 23503.0 136.231461 3110.0 147.044968 20272.0 159.032455 5511.0 175.039886 3229.0 209.774887 2966.0 209.793945 5214.0 453.045837 47929.0 498.983978 5207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124541 PEPMASS=194.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-2-Acetylguanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14) INCHIAUX=MXSMRDDXWJSGMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124541 SCANS=22105 53.939548 5336.0 61.01107 33031.0 62.019119 4649.0 62.40686 4022.0 63.9981 7015.0 70.942261 8078.0 72.195534 3955.0 79.021408 169170.0 88.952454 24807.0 104.510307 7129.0 109.050743 81097.0 110.03479 436256.0 113.516151 72380.0 116.929482 20653.0 122.521202 110186.0 127.208366 5071.0 128.045288 180651.0 134.046371 38351.0 134.512268 28544.0 134.939651 8864.0 135.030014 758676.0 136.005447 29349.0 136.016022 44436.0 143.517624 192276.0 145.011703 31259.0 151.047882 11832.0 152.056595 13273355.0 152.523132 63402.0 153.040527 1495736.0 154.024628 234170.0 155.025528 5997.0 155.517349 5315.0 164.521698 31214.0 165.008469 5741.0 173.52771 21946.0 176.056549 1146908.0 194.067093 6468987.0 208.01413 37615.0 211.556564 7985.0 226.024506 40161.0 243.907593 4924.0 250.023834 31564.0 268.034851 31235.0 301.031189 5966.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124542 PEPMASS=192.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-2-Acetylguanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14) INCHIAUX=MXSMRDDXWJSGMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124542 SCANS=22106 59.78656 2859.0 61.987999 72520.0 66.009338 53018.0 70.77079 2717.0 71.990578 2560.0 78.009483 19381.0 82.040947 37233.0 83.01046 2601.0 83.024887 32157.0 90.00972 14886.0 102.539253 2909.0 105.521431 2884.0 106.004913 5270.0 107.036324 166463.0 108.020363 261095.0 118.411758 3034.0 121.016113 11599.0 126.015167 3052.0 126.030861 216232.0 133.015594 2782016.0 150.042084 4355067.0 151.025757 35909.0 163.95076 4172.0 192.052673 685383.0 193.623901 3115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124543 PEPMASS=216.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-2-Acetylguanine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C7H7N5O2/c1-3(13)10-7-11-5-4(6(14)12-7)8-2-9-5/h2H,1H3,(H3,8,9,10,11,12,13,14) INCHIAUX=MXSMRDDXWJSGMC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124543 SCANS=22107 51.7262 2260.0 52.077049 2106.0 53.34465 2000.0 57.070259 4076.0 59.049759 3025.0 61.010979 3402.0 62.018589 1954.0 66.733963 2555.0 73.940117 2407.0 73.944633 2054.0 76.075943 72422.0 79.021393 12062.0 81.069893 2414.0 82.384468 2653.0 84.080917 11555.0 85.064957 18205.0 87.824142 2437.0 90.947502 2148.0 116.106888 133920.0 123.116608 3607.0 155.955338 4065.0 174.038956 2418.0 187.944168 10302.0 201.430267 2514.0 216.048981 339801.0 216.195511 158188.0 310.914978 3575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124544 PEPMASS=452.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(OC)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-9-8-15(30-2)10-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WZRDVWGWQGJGBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124544 SCANS=22108 50.53664 3235.0 57.595089 3681.0 65.424858 3599.0 97.938454 3168.0 104.275467 4717.0 105.070023 8099.0 118.065033 6335.0 130.06517 36141.0 131.072952 4207.0 134.060471 4345.0 135.026428 6117.0 145.076538 16810.0 146.083908 3065.0 148.021332 3927.0 148.075638 16657.0 150.036942 3930.0 154.086487 37640.0 157.076035 16682.0 158.05986 18432.0 158.083969 4229.0 159.06749 11920.0 160.076157 3446.0 162.037109 211824.0 162.054214 17506.0 164.053009 24537.0 166.086609 14202.0 169.076218 19475.0 172.086838 59092.0 174.037292 7503.0 175.031998 27829.0 177.078018 15850.0 181.775757 4083.0 184.086975 14132.0 185.094833 12524.0 189.047897 199806.0 190.031845 196918.0 192.066086 4907.0 193.042984 96789.0 194.07991 3319.0 198.066467 16436.0 199.032898 6837.0 202.043228 46619.0 207.058105 4511.0 211.073608 6824.0 212.081604 726029.0 213.089386 77376.0 216.058685 139310.0 217.043427 19890.0 228.058533 4541.0 229.030411 6029.0 230.037949 364229.0 237.077866 16135.0 238.084366 72479.0 239.092606 6326.0 241.951263 3557.0 244.053528 2187911.0 246.070236 4937.0 253.05368 20679.0 256.039307 6123.0 257.048645 180860.0 261.079742 7877.0 262.064117 74756.0 269.879639 3977.0 271.064301 1279418.0 299.059204 3072026.0 452.139465 12257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124545 PEPMASS=450.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(OC)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-9-8-15(30-2)10-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WZRDVWGWQGJGBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124545 SCANS=22109 55.160549 2793.0 57.97514 49175.0 65.014053 47471.0 65.998177 29781.0 68.991203 2551.0 92.025291 33071.0 118.658943 3933.0 129.011871 2390.0 131.061295 20481.0 134.060745 9872.0 136.215515 3090.0 152.643509 2682.0 155.061523 302365.0 156.056473 5833.0 176.035461 4704.0 182.072327 14842.0 187.033768 13350.0 193.991409 4100.0 197.059982 21931.0 198.06749 5339.0 209.014694 2734.0 224.038391 40094.0 225.07814 226739.0 228.023926 9529.0 230.039474 2960.0 236.070648 4189.0 241.072449 4279.0 244.054703 3436.0 255.034531 73375.0 256.042328 93839.0 257.049988 66528.0 269.04892 11118.0 271.065094 18837.0 297.045074 16143.0 345.083557 2780.0 360.112915 9294.0 376.142853 13744.0 407.485474 3091.0 450.124207 160238.0 451.970459 2888.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124546 PEPMASS=474.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dimethoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2-c2ccc(C)cc2)c(OC)c1 INCHI=InChI=1S/C22H21N5O4S/c1-13-4-6-14(7-5-13)27-20-19(21(29)24-12-23-20)26-22(27)32-11-18(28)25-16-9-8-15(30-2)10-17(16)31-3/h4-10,12H,11H2,1-3H3,(H,25,28)(H,23,24,29) INCHIAUX=WZRDVWGWQGJGBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124546 SCANS=22110 52.208099 2421.0 85.919937 2474.0 104.269547 2890.0 115.710037 2727.0 124.268333 2606.0 151.505264 2938.0 166.085205 4814.0 200.544708 3168.0 210.270508 3006.0 249.075653 3407.0 279.030548 84505.0 279.062134 4831.0 280.037933 20705.0 321.040558 34906.0 409.106537 3385.0 474.120056 2186329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124547 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(S)-2-hydroxybutanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(O)C(=O)O INCHI=InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=AFENDNXGAFYKQO-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124547 SCANS=22111 57.034142 3580046.0 81.272827 30561.0 85.029602 62301.0 92.36586 43014.0 101.024437 52749.0 103.040253 3098458.0 106.456284 34209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124548 PEPMASS=384.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-py rrolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)ccc1O INCHI=InChI=1S/C20H19NO7/c1-26-13-7-5-11(9-15(13)28-3)18(23)16-17(21-20(25)19(16)24)10-4-6-12(22)14(8-10)27-2/h4-9,17,22,24H,1-3H3,(H,21,25) INCHIAUX=UVZGWPZJCFMXQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124548 SCANS=22112 57.599152 2264.0 64.007362 2118.0 66.298683 2299.0 73.989059 2262.0 95.436333 2247.0 104.336884 3361.0 105.137787 2409.0 128.638916 2483.0 134.037689 9405.0 141.406845 2598.0 151.733444 2598.0 164.402328 2442.0 202.013809 5338.0 240.042938 4065.0 255.068054 2769.0 268.037811 16356.0 283.060455 32127.0 298.083496 2668.0 308.925629 2687.0 327.940704 2471.0 384.108734 78134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124549 PEPMASS=386.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-py rrolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)ccc1O INCHI=InChI=1S/C20H19NO7/c1-26-13-7-5-11(9-15(13)28-3)18(23)16-17(21-20(25)19(16)24)10-4-6-12(22)14(8-10)27-2/h4-9,17,22,24H,1-3H3,(H,21,25) INCHIAUX=UVZGWPZJCFMXQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124549 SCANS=22113 53.039001 10291.0 65.038727 3352.0 66.04686 3498.0 68.997452 2341.0 69.991028 2396.0 79.054482 33127.0 81.06987 4758.0 81.882858 2510.0 84.18576 2557.0 90.062607 2731.0 94.041222 15415.0 95.049339 3264.0 105.033531 3145.0 109.028976 9076.0 109.064621 15709.0 119.124031 2681.0 122.035728 26803.0 125.059502 3313.0 126.031448 17694.0 137.058777 3117.0 145.028214 3809.0 151.038559 5629.0 152.070328 32401.0 154.025604 5861.0 155.069748 28717.0 160.039185 4906.0 165.054321 965517.0 166.086426 2937.0 189.053986 3649.0 217.04863 25142.0 220.059967 15293.0 221.043411 6036.0 234.076233 5480.0 235.059402 43096.0 248.054886 9952.0 262.070435 23022.0 273.11142 95959.0 334.062225 2523.0 341.100891 166794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124550 PEPMASS=408.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3,4-dimethoxyphenyl)carbonyl]-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-3-py rrolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(=O)C(O)=C2C(=O)c2ccc(OC)c(OC)c2)ccc1O INCHI=InChI=1S/C20H19NO7/c1-26-13-7-5-11(9-15(13)28-3)18(23)16-17(21-20(25)19(16)24)10-4-6-12(22)14(8-10)27-2/h4-9,17,22,24H,1-3H3,(H,21,25) INCHIAUX=UVZGWPZJCFMXQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124550 SCANS=22114 51.87027 2284.0 59.223579 2647.0 62.29966 2209.0 66.783051 3050.0 76.543213 2819.0 87.968117 2320.0 143.039902 2434.0 173.17627 2264.0 211.71785 3947.0 252.887924 3142.0 270.036438 328829.0 288.047668 14970.0 311.062012 4474.0 408.104218 464942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124551 PEPMASS=468.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=AOKWMDZCDBTLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124551 SCANS=22115 65.828499 2824.0 78.918648 108472.0 86.060913 59270.0 92.396233 3793.0 107.923866 2667.0 116.050667 4644.0 127.03035 2732.0 128.050629 200099.0 130.066071 52571.0 142.066101 12889.0 144.045395 69220.0 146.061066 28275.0 156.045273 62726.0 156.082077 5683.0 157.053268 98403.0 158.024857 3444.0 158.061218 97445.0 158.075684 4559.0 169.961136 41350.0 172.040436 82695.0 174.056747 39964.0 176.035309 4166.0 183.031937 5196.0 184.040421 400345.0 185.047943 26785.0 188.035812 5362.0 199.087708 3020.0 200.034485 3704.0 202.050842 15721.0 208.061035 2726.0 209.316956 5829.0 221.083542 2606.0 229.098846 28220.0 243.11351 6626.0 249.572357 2883.0 257.093384 236173.0 271.109253 103519.0 273.088654 33702.0 297.088043 101441.0 468.056549 940888.0 600.606873 3069.0 772.923889 3147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124552 PEPMASS=470.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=AOKWMDZCDBTLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124552 SCANS=22116 66.742699 2989.0 70.029129 68834.0 70.065712 3267.0 77.815849 3077.0 83.629532 2698.0 86.060493 3463.0 92.379662 2711.0 100.075722 157932.0 104.285759 3447.0 105.057716 3333.0 107.849037 2679.0 110.081711 3316.0 114.054909 271691.0 128.049225 6983.0 128.594681 2878.0 129.070053 5038.0 130.065125 27308.0 133.052094 31226.0 155.996811 3028.0 156.044205 34928.0 156.080658 28218.0 157.052002 3908.0 158.059692 52532.0 169.076218 4781.0 182.08403 3933.0 183.092651 3840.0 186.054794 100459.0 197.107513 5235.0 199.086868 23731.0 215.117371 11330.0 227.11702 31936.0 232.910141 2850.0 243.113205 22491.0 259.107452 440115.0 271.107361 640901.0 299.102173 1109526.0 312.132874 25889.0 313.726807 2870.0 470.09494 3546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124553 PEPMASS=492.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=AOKWMDZCDBTLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124553 SCANS=22117 70.029083 3284.0 72.356323 2636.0 87.425201 3099.0 92.12851 2446.0 92.259247 2725.0 114.054878 11763.0 118.933998 2505.0 159.004837 2546.0 165.230988 3159.0 186.054932 4024.0 201.730011 2872.0 259.108337 4626.0 271.107086 2997.0 299.104279 3640.0 406.998077 4434.0 462.689697 2803.0 471.071045 3317.0 471.573822 5126.0 474.040588 3092.0 492.052307 1370850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124554 PEPMASS=514.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-4-3-5-16(12-15)24-20(27)14-26-19-7-2-1-6-17(19)18(13-21(26)28)22(29)25-8-10-30-11-9-25/h1-7,12-13H,8-11,14H2,(H,24,27) INCHIAUX=AOKWMDZCDBTLBY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124554 SCANS=22118 51.29715 2553.0 55.664742 2338.0 63.56361 2495.0 65.865242 2378.0 66.747887 2415.0 73.959587 2669.0 75.390533 2254.0 79.546204 2422.0 84.657677 2749.0 92.386864 2881.0 93.201912 2610.0 95.267548 2564.0 117.695396 2716.0 128.050873 3765.0 157.052704 2480.0 157.918137 2516.0 158.060745 2670.0 184.041168 10511.0 185.405396 2764.0 202.459259 2762.0 207.804733 13254.0 233.933701 2880.0 257.093781 5282.0 313.063293 2308.0 468.055939 53353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124555 PEPMASS=316.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1-(2-nitrophenyl)isochromane CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1ccccc1[N+](=O)[O-])OCC2 INCHI=InChI=1S/C17H17NO5/c1-21-15-9-11-7-8-23-17(13(11)10-16(15)22-2)12-5-3-4-6-14(12)18(19)20/h3-6,9-10,17H,7-8H2,1-2H3 INCHIAUX=CBQUSUJZWFYJKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124555 SCANS=22119 52.786961 2871.0 53.039028 13010.0 55.018299 3554.0 57.07029 2959.0 65.038933 12223.0 71.049568 2700.0 73.861649 3065.0 78.046661 334049.0 79.054451 68579.0 81.070068 6380.0 87.997101 2783.0 91.054298 76542.0 94.041481 3020.0 95.048943 14006.0 101.0392 2893.0 103.054169 48063.0 104.062141 6563.0 104.270691 2766.0 105.033562 10917.0 105.061897 4351.0 105.069847 126515.0 107.048927 48764.0 108.044182 3905.0 108.056778 11360.0 109.064537 20415.0 115.05368 3683.0 118.041451 32151.0 119.04908 37421.0 120.05687 19253.0 121.064743 38333.0 122.07225 15764.0 123.044479 3658.0 123.080498 3600.0 124.051758 15255.0 130.062973 3481.0 131.050079 3849.0 132.044601 3412.0 132.05603 4158.0 133.028015 3219.0 133.064651 87924.0 134.072372 79806.0 135.034866 2500.0 135.043884 93623.0 135.080231 32335.0 136.039322 167622.0 136.050705 10580.0 136.196579 2694.0 137.059296 23225.0 139.075043 37806.0 147.043747 5154.0 148.051712 18532.0 149.059708 18010.0 150.067429 349612.0 151.075211 316041.0 154.063293 3171.0 163.038849 96501.0 165.056091 121369.0 165.090881 1427123.0 167.071228 89583.0 168.078613 12732.0 170.059875 2814.0 171.870102 2721.0 179.07074 3929.0 179.086349 3266.0 180.078308 160868.0 181.085587 2831.0 182.059341 3261.0 182.093994 4859.0 183.068069 10780.0 184.074066 11584.0 187.456726 4016.0 194.056671 3716.0 194.073868 10162.0 195.065903 52636.0 196.075363 37932.0 197.07901 16041.0 198.088959 3536.0 206.060028 14281.0 207.065598 5732.0 208.073685 8742.0 209.096527 12083.0 210.090332 43704.0 211.062241 9696.0 211.095673 17003.0 212.070221 20991.0 222.05336 3043.0 222.067566 2749.0 222.090164 4556.0 223.062836 24494.0 224.069534 24699.0 226.085556 16892.0 234.052765 2984.0 235.063995 4114.0 236.070862 11467.0 237.091644 48150.0 238.085114 33708.0 239.093201 6516.0 240.065796 5332.0 240.100845 5960.0 241.104523 4529.0 250.086197 12986.0 251.058151 25193.0 251.106552 3427.0 252.065231 4896.0 252.098297 3467.0 253.110382 4445.0 254.080246 11567.0 257.097321 3725.0 266.081024 6494.0 267.088226 12245.0 270.111267 11741.0 271.079346 13800.0 281.105225 5922.0 284.091339 15732.0 298.108734 6749.0 299.116119 4852.0 316.11731 6651.0 316.321472 12457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124556 PEPMASS=298.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-1-(2-nitrophenyl)isochromane CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(c1ccccc1[N+](=O)[O-])OCC2 INCHI=InChI=1S/C17H17NO5/c1-21-15-9-11-7-8-23-17(13(11)10-16(15)22-2)12-5-3-4-6-14(12)18(19)20/h3-6,9-10,17H,7-8H2,1-2H3 INCHIAUX=CBQUSUJZWFYJKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124556 SCANS=22120 56.964989 4540.0 74.823807 2670.0 75.512177 2801.0 78.022163 2765.0 82.392807 2765.0 105.033333 6003.0 141.069244 13261.0 152.061752 20594.0 153.069733 51338.0 154.077698 5562.0 165.069672 72573.0 166.077682 62071.0 167.08519 12842.0 169.064468 20160.0 171.223526 3124.0 176.061569 3382.0 177.069595 119664.0 178.07753 108044.0 179.085403 141459.0 180.057434 3733.0 181.06459 19180.0 181.101807 5533.0 182.072754 24508.0 183.079498 4138.0 193.064987 48853.0 194.072601 373213.0 195.080856 91676.0 196.074554 4263.0 197.059387 52787.0 197.095444 7199.0 205.063492 11916.0 206.057602 10155.0 207.080734 32659.0 208.091721 5319.0 209.059097 12986.0 209.096161 298754.0 210.067139 60749.0 210.090729 16136.0 211.074997 16853.0 219.080963 5433.0 220.075302 18028.0 221.05983 35063.0 221.080856 8349.0 222.067291 501632.0 223.077698 55552.0 224.068802 4867.0 224.085342 4008.0 225.054977 57686.0 225.091812 47149.0 234.055542 3734.0 235.09787 5281.0 236.069214 30132.0 237.090607 4744950.0 238.061829 75901.0 238.087082 47642.0 240.077942 56497.0 249.078522 12684.0 250.085846 87146.0 252.076202 30803.0 252.101959 56384.0 253.085556 348583.0 264.065765 12300.0 266.08075 223694.0 267.09729 168653.0 268.111572 25229.0 269.069336 5306.0 280.096558 80505.0 282.076019 12072.0 298.106842 1440832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124557 PEPMASS=412.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H23N3O3/c27-21(24-17-9-3-1-4-10-17)16-26-20-12-6-5-11-18(20)19(15-22(26)28)23(29)25-13-7-2-8-14-25/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,24,27) INCHIAUX=DCCAEOPQQCUJLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124557 SCANS=22121 59.1632 2386.0 61.693169 3257.0 76.046883 2488.0 104.227867 2608.0 104.291862 3460.0 112.544273 2494.0 118.659973 3246.0 209.027252 5952.0 329.088593 6537.0 394.153107 6170.0 412.16275 2743194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124558 PEPMASS=390.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H23N3O3/c27-21(24-17-9-3-1-4-10-17)16-26-20-12-6-5-11-18(20)19(15-22(26)28)23(29)25-13-7-2-8-14-25/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,24,27) INCHIAUX=DCCAEOPQQCUJLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124558 SCANS=22122 58.91684 2282.0 60.899361 2577.0 69.070328 56225.0 73.958214 2342.0 82.065681 3838.0 84.081123 27824.0 98.096588 104565.0 104.288513 2422.0 106.06485 3327.0 107.27047 2600.0 112.075737 169331.0 118.661453 2924.0 121.242241 2519.0 128.049347 10416.0 130.065048 26464.0 130.116104 2935.0 133.051788 4400.0 146.059677 2793.0 156.04454 5814.0 158.060074 52999.0 169.075943 25221.0 186.054901 65472.0 198.12796 2523.0 212.671692 2411.0 213.065567 11052.0 225.13829 36169.0 241.133347 33225.0 257.12851 177911.0 257.159393 6032.0 257.270355 2788.0 269.128326 257780.0 297.123199 560878.0 310.154022 4558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124559 PEPMASS=388.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H23N3O3/c27-21(24-17-9-3-1-4-10-17)16-26-20-12-6-5-11-18(20)19(15-22(26)28)23(29)25-13-7-2-8-14-25/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,24,27) INCHIAUX=DCCAEOPQQCUJLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124559 SCANS=22123 51.477501 2352.0 66.585678 2656.0 77.198517 2983.0 92.050407 37270.0 118.683159 2587.0 128.050522 199895.0 133.904312 2331.0 142.066238 4853.0 144.045441 20068.0 146.060669 19268.0 150.868103 2265.0 156.04567 31036.0 157.053268 63862.0 158.011444 3132.0 158.024338 4209.0 158.061249 3714.0 172.040527 49990.0 174.055984 5765.0 184.040405 170658.0 185.048187 5939.0 227.119736 20969.0 237.103134 15466.0 241.134735 26130.0 252.838806 2744.0 255.114197 146220.0 269.129791 47753.0 271.109436 25936.0 295.109192 57448.0 360.174255 3800.0 388.166626 163444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124560 PEPMASS=434.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H23N3O3/c27-21(24-17-9-3-1-4-10-17)16-26-20-12-6-5-11-18(20)19(15-22(26)28)23(29)25-13-7-2-8-14-25/h1,3-6,9-12,15H,2,7-8,13-14,16H2,(H,24,27) INCHIAUX=DCCAEOPQQCUJLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124560 SCANS=22124 52.578308 2633.0 63.74472 2299.0 74.479958 2397.0 79.222313 2231.0 80.91655 2694.0 86.363831 2160.0 87.924927 2658.0 92.050591 2637.0 103.919777 3753.0 118.689568 2955.0 128.050415 15630.0 136.419342 2202.0 146.962143 2484.0 157.052826 4734.0 158.01564 3130.0 172.040543 3288.0 182.928253 2627.0 184.040787 12508.0 199.905273 2319.0 209.935989 4671.0 223.970627 2345.0 255.112793 5961.0 261.182312 2435.0 286.846405 2456.0 295.108276 3385.0 297.900726 4659.0 304.911926 2312.0 388.166809 38070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124561 PEPMASS=431.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-7-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenylchroman-5-yl acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(c1CC=C(C)C)OC(c1ccccc1)CC2=O INCHI=InChI=1S/C24H24O6/c1-14(2)10-11-18-21(28-15(3)25)13-22(29-16(4)26)23-19(27)12-20(30-24(18)23)17-8-6-5-7-9-17/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1 INCHIAUX=ZWTXAHLNCWXTAY-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124561 SCANS=22125 69.453377 2582.0 72.429031 2903.0 73.950653 2429.0 75.387527 2601.0 78.291893 2913.0 81.567398 2666.0 85.188637 2701.0 90.976486 16120.0 99.616882 2684.0 105.92691 3253.0 112.154556 2896.0 178.843399 2580.0 204.393631 2522.0 226.951233 12536.0 265.748474 2808.0 303.87738 3517.0 327.083405 6025.0 356.824707 2749.0 389.13562 45796.0 431.145782 1499072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124562 PEPMASS=409.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)-7-acetyloxy-8-(3-methylbut-2-enyl)-4-oxo-2-phenylchroman-5-yl acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1cc(OC(C)=O)c2c(c1CC=C(C)C)OC(c1ccccc1)CC2=O INCHI=InChI=1S/C24H24O6/c1-14(2)10-11-18-21(28-15(3)25)13-22(29-16(4)26)23-19(27)12-20(30-24(18)23)17-8-6-5-7-9-17/h5-10,13,20H,11-12H2,1-4H3/t20-/m0/s1 INCHIAUX=ZWTXAHLNCWXTAY-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124562 SCANS=22126 55.018501 14581.0 68.997467 4919.0 79.018173 2805.0 83.22554 2418.0 91.054329 283712.0 92.369301 3189.0 93.027687 2788.0 93.033737 11926.0 103.054459 4739.0 105.070328 3528.0 115.711456 2772.0 121.028023 3711.0 123.006897 4241.0 129.996674 3132.0 131.049057 60731.0 137.023148 6196.0 141.01825 45438.0 153.069397 3820.0 165.018127 466502.0 165.117142 2810.0 167.086319 4121.0 174.461395 2675.0 177.018738 16884.0 181.064865 11087.0 183.02861 297546.0 189.017746 32678.0 195.028519 37093.0 195.080627 10315.0 197.027496 3042.0 197.061005 5130.0 207.02858 108732.0 209.05986 18266.0 209.186478 3184.0 221.080643 27999.0 223.075668 10774.0 225.039169 86876.0 227.069611 23922.0 251.070374 22277.0 263.090881 44098.0 269.080261 335525.0 299.090393 30751.0 305.100922 5799.0 311.090668 195115.0 325.142792 337403.0 349.14032 4470.0 367.153198 175059.0 377.052094 3051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124563 PEPMASS=421.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-((2Z)-3-chlorobut-2-enyl)-8-{[(1Z)-2-(4-chlorophenyl)-1-azaprop-1-enyl]amino }-3-methyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Cl)=CCn1c(NN=C(C)c2ccc(Cl)cc2)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C18H18Cl2N6O2/c1-10(19)8-9-26-14-15(25(3)18(28)22-16(14)27)21-17(26)24-23-11(2)12-4-6-13(20)7-5-12/h4-8H,9H2,1-3H3,(H,21,24)(H,22,27,28)/b10-8-,23-11- INCHIAUX=LNZYYIGCTRTTPX-FFVKVWOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124563 SCANS=22127 51.023418 7494.0 53.01392 4009.0 53.039021 101174.0 57.045181 296446.0 60.524281 3047.0 66.729973 3944.0 67.02951 20293.0 69.045197 6083.0 70.040382 3543.0 82.040207 139908.0 86.999458 7264.0 89.01535 758212.0 92.359367 4311.0 104.262253 4692.0 109.050797 2177013.0 110.058578 8032.0 111.066383 103724.0 113.014954 4090.0 118.632767 3621.0 120.055656 7033.0 121.075783 7680.0 122.071609 7645.0 125.015167 160834.0 129.021622 5808.0 134.070374 6580.0 137.015381 3602.0 137.045746 26638.0 138.010208 16849.0 138.029648 208210.0 138.053787 21964.0 152.025864 40893.0 152.056534 6429.0 154.041641 1573073.0 155.056107 131196.0 156.032196 5783.0 156.064056 3731.0 157.933594 3841.0 161.082047 115461.0 162.065475 4935.0 162.089417 3664.0 162.228821 3257.0 163.097549 16189.0 166.041443 65176.0 174.053467 5561.0 180.051392 3208666.0 181.059311 52651.0 189.076782 88813.0 191.092117 29950.0 197.05867 77148.0 202.08609 3927.0 210.063248 3821.0 218.067215 7962.0 225.053146 5019.0 232.082596 82527.0 233.089706 26620.0 234.097885 81598.0 268.05899 1228357.0 269.067078 11366.0 332.074371 16316.0 333.085419 66799.0 421.092682 164666.0 421.261047 23021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124564 PEPMASS=419.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-((2Z)-3-chlorobut-2-enyl)-8-{[(1Z)-2-(4-chlorophenyl)-1-azaprop-1-enyl]amino }-3-methyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(Cl)=CCn1c(NN=C(C)c2ccc(Cl)cc2)nc2c1c(O)nc(=O)n2C INCHI=InChI=1S/C18H18Cl2N6O2/c1-10(19)8-9-26-14-15(25(3)18(28)22-16(14)27)21-17(26)24-23-11(2)12-4-6-13(20)7-5-12/h4-8H,9H2,1-3H3,(H,21,24)(H,22,27,28)/b10-8-,23-11- INCHIAUX=LNZYYIGCTRTTPX-FFVKVWOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124564 SCANS=22128 51.71788 2254.0 66.009323 2643.0 70.522873 2743.0 77.087196 2580.0 92.387398 3524.0 92.995781 3561.0 103.377892 2710.0 104.295189 3368.0 107.03624 9885.0 136.228561 2943.0 151.02597 5192.0 165.041946 6385.0 179.044785 19273.0 180.053146 12094.0 185.414825 2989.0 187.062439 4083.0 189.078064 14554.0 191.057083 40515.0 192.052475 105036.0 194.072327 12741.0 203.012268 5190.0 205.048309 11459.0 212.838501 3169.0 216.052185 5719.0 216.989655 5956.0 217.05928 3278.0 219.063568 36225.0 230.068192 68542.0 230.091965 3906.0 231.07576 20915.0 232.083496 97869.0 258.043457 36430.0 263.065857 19941.0 266.986389 16488.0 269.068359 12746.0 270.07663 11542.0 272.034119 18892.0 285.019775 11267.0 286.023315 9490.0 286.051544 12041.0 298.072296 4195.0 300.015991 12057.0 301.049438 171551.0 314.029785 3363.0 315.040192 238458.0 328.985657 3128.0 329.056 97098.0 330.06366 106245.0 332.977448 3614.0 354.979492 4134.0 368.080078 17208.0 378.979156 5414.0 383.102753 398715.0 400.068268 61603.0 418.977081 17626.0 419.080139 36903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124565 PEPMASS=212.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-METHOXY-L-TYROSINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(N)C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 INCHIAUX=PFDUUKDQEHURQC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124565 SCANS=22129 51.85331 30858.0 59.323669 26260.0 62.711639 30901.0 65.039307 326246.0 68.292053 32040.0 79.054863 207590.0 84.312477 31334.0 91.054817 524031.0 93.034126 1138719.0 93.040359 64207.0 95.049728 64223.0 104.30751 29125.0 106.065651 862549.0 107.049797 66205.0 110.019241 29125.0 110.037361 98544.0 111.044571 1204871.0 119.049629 260165.0 121.065117 1161604.0 123.044861 52778.0 125.060013 2269831.0 134.03656 70516.0 134.060257 1732367.0 135.068069 57579.0 136.434265 32456.0 137.059952 164801.0 149.059921 4581403.0 151.062622 113240.0 151.075363 48076.0 153.05481 4093564.0 166.086441 3379899.0 171.200394 34852.0 177.054184 282291.0 195.065414 3257376.0 202.764954 32096.0 212.091843 492858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124566 PEPMASS=210.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-METHOXY-L-TYROSINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(N)C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 INCHIAUX=PFDUUKDQEHURQC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124566 SCANS=22130 51.735279 5676.0 53.1432 4768.0 72.008911 256048.0 74.024513 12198.0 77.572113 5059.0 89.039612 6917.0 104.279488 6910.0 108.021782 30404.0 117.034653 85611.0 118.642578 4893.0 118.651573 6698.0 121.029694 8883.0 122.03788 7358.0 123.045197 67556.0 124.016747 10563.0 134.037506 796819.0 135.045319 684275.0 136.053299 6086.0 149.048203 20092.0 149.060944 54850.0 150.056213 200849.0 176.035034 11394.0 192.0672 10366.0 193.050644 349927.0 210.077438 1172025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124567 PEPMASS=394.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20FN3O3/c23-17-8-2-3-9-18(17)24-20(27)14-26-19-10-4-1-7-15(19)16(13-21(26)28)22(29)25-11-5-6-12-25/h1-4,7-10,13H,5-6,11-12,14H2,(H,24,27) INCHIAUX=LGIQXFXMGPUNDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124567 SCANS=22131 50.45472 2241.0 55.054741 45753.0 56.013531 3157.0 68.049698 3004.0 69.03373 2416.0 70.065582 29415.0 72.081207 2848.0 73.37027 2704.0 82.065376 6448.0 84.081032 222036.0 86.317436 2710.0 96.044243 16233.0 98.060097 382794.0 100.563911 2868.0 106.333366 2441.0 108.730148 2654.0 128.049316 29934.0 130.065201 49972.0 133.052124 5770.0 143.074066 3118.0 144.044098 4998.0 146.05983 5133.0 156.044342 31909.0 156.080307 6299.0 158.060059 95060.0 160.075241 16489.0 161.333923 3015.0 167.071701 2527.0 169.076126 45148.0 176.068619 2375.0 183.092117 2873.0 185.070511 5642.0 186.054977 152907.0 188.070038 3921.0 194.096024 5479.0 199.122284 13321.0 208.611221 12216.0 211.123016 37780.0 213.06514 21354.0 227.117676 27929.0 243.112595 339511.0 255.112534 406409.0 283.107391 920821.0 290.448395 2867.0 296.139648 15919.0 356.587067 2985.0 377.796967 2795.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124568 PEPMASS=416.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20FN3O3/c23-17-8-2-3-9-18(17)24-20(27)14-26-19-10-4-1-7-15(19)16(13-21(26)28)22(29)25-11-5-6-12-25/h1-4,7-10,13H,5-6,11-12,14H2,(H,24,27) INCHIAUX=LGIQXFXMGPUNDI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124568 SCANS=22132 73.943871 2541.0 77.304123 2365.0 80.931877 2995.0 81.030434 2848.0 82.389412 2766.0 92.463127 2955.0 398.128815 16998.0 416.137634 2645346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124569 PEPMASS=450.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetylamino}benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H19N5O4S/c1-13-7-9-14(10-8-13)27-19-18(20(29)24-12-23-19)26-22(27)32-11-17(28)25-16-6-4-3-5-15(16)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=BYODDSCRDVIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124569 SCANS=22133 66.737587 4184.0 68.916931 3608.0 71.952026 30936.0 79.204071 3786.0 83.459808 3550.0 84.959686 30419.0 85.954979 56755.0 104.277412 5301.0 105.069817 3855.0 107.975143 4529.0 110.205109 3328.0 118.065002 8978.0 120.044479 15523.0 125.987091 4557.0 130.064987 159559.0 131.072815 8126.0 133.990936 8618.0 145.077042 3677.0 146.023376 20541.0 147.581894 3733.0 148.038971 19381.0 152.001907 14971.0 157.075989 17132.0 158.059952 20606.0 159.067795 4653.0 161.045776 3936.0 161.985565 5492.0 162.037155 130304.0 162.054733 32296.0 164.015945 4583.0 164.05304 9467.0 166.004562 7100.0 169.075775 8844.0 172.086304 44209.0 174.037476 6375.0 175.032928 25131.0 181.005066 7324.0 183.007004 7293.0 184.086578 23812.0 185.071869 4808.0 185.094772 20148.0 189.047821 120986.0 190.031723 184867.0 192.011292 25571.0 193.043304 68270.0 195.007553 7082.0 198.066055 19872.0 200.081024 9098.0 202.042877 52672.0 203.985901 4103.0 204.0336 18839.0 204.99205 40558.0 208.014816 7151.0 209.082153 9388.0 211.073929 8272.0 212.081497 795614.0 213.08931 122710.0 216.033386 36552.0 216.058868 134957.0 217.04184 13430.0 219.979233 17039.0 220.027817 14619.0 221.994492 32835.0 222.042603 6816.0 223.002319 199610.0 224.0103 7097.0 227.052734 5165.0 227.092346 153226.0 230.037811 541895.0 234.044601 28843.0 235.974442 4006.0 235.998505 23873.0 237.076981 26263.0 237.989426 36087.0 238.084106 78765.0 239.092285 49315.0 240.004593 73625.0 241.011978 84839.0 243.069168 7156.0 244.053421 3125883.0 246.016739 7892.0 248.024857 4055.0 253.05365 22172.0 254.007904 360196.0 256.042816 5513.0 257.048523 628941.0 258.014221 6619.0 258.056458 48584.0 262.063965 140131.0 268.02301 5372.0 270.002991 16552.0 271.064209 3192823.0 272.018555 214779.0 272.04541 10011.0 277.024078 71326.0 295.035461 25900.0 299.059082 5241707.0 318.069122 4571.0 334.048859 5470.0 343.119385 5582.0 351.05661 6192.0 363.040619 4618.0 365.054016 19657.0 367.036163 36907.0 381.048309 85587.0 383.062744 19621.0 385.044647 34682.0 385.104828 5037.0 399.060303 18584.0 400.08551 120614.0 404.064667 7502.0 409.044373 156755.0 418.095856 193365.0 427.054993 292585.0 450.061523 63606.0 450.133423 57982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124570 PEPMASS=472.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetylamino}benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H19N5O4S/c1-13-7-9-14(10-8-13)27-19-18(20(29)24-12-23-19)26-22(27)32-11-17(28)25-16-6-4-3-5-15(16)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=BYODDSCRDVIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124570 SCANS=22134 52.877159 2907.0 63.478291 2770.0 73.177132 3396.0 73.944153 3656.0 77.31646 3696.0 97.546753 3274.0 113.085007 2778.0 130.064835 6443.0 134.18483 3818.0 136.189743 4026.0 184.956238 3246.0 218.806259 3245.0 246.018143 7181.0 249.074142 7091.0 279.030579 438290.0 280.03833 113407.0 280.07077 5600.0 289.069672 13109.0 293.045868 4511.0 320.057678 3409.0 321.041412 30191.0 440.077301 74222.0 472.104248 5770446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124571 PEPMASS=448.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-{2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetylamino}benzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccccc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C22H19N5O4S/c1-13-7-9-14(10-8-13)27-19-18(20(29)24-12-23-19)26-22(27)32-11-17(28)25-16-6-4-3-5-15(16)21(30)31-2/h3-10,12H,11H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=BYODDSCRDVIWDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124571 SCANS=22135 51.843109 2838.0 57.975151 137524.0 60.787651 3499.0 65.014076 164111.0 65.9981 89448.0 66.008926 3076.0 66.537933 2990.0 66.738586 3268.0 68.013634 12980.0 70.218819 2880.0 90.985779 355454.0 92.025383 83997.0 92.05043 1152947.0 93.009033 3786.0 96.986214 4124.0 104.275223 2973.0 116.779846 3375.0 123.027802 4585.0 123.997253 3107.0 131.037064 6045.0 131.06105 4683.0 135.030518 4555.0 135.624817 3256.0 136.040359 1715072.0 146.024078 4286.0 147.030685 7570.0 149.007065 4333.0 155.061539 889125.0 156.056793 23052.0 164.017776 19262.0 182.073059 36317.0 186.067078 5870.0 187.033417 27101.0 188.034058 4989.0 189.042938 5234.0 194.027725 6172.0 196.052307 7168.0 197.059769 76593.0 198.067612 24429.0 208.007416 13039.0 210.051102 2933.0 213.052856 3337.0 213.078079 5770.0 222.0233 35005.0 223.062775 50952.0 225.078339 402484.0 228.023407 27986.0 236.07196 21691.0 237.07811 6556.0 239.09404 13480.0 240.064804 5804.0 240.089111 16458.0 241.073151 4007.0 255.034805 285020.0 255.083374 8511.0 256.042603 523321.0 257.050476 124409.0 264.062317 4020.0 266.067322 4190.0 269.051697 25366.0 271.06601 383244.0 297.044464 36523.0 305.027252 3128.0 309.441132 3495.0 311.060883 6099.0 314.105438 18484.0 315.112762 5264.0 342.098877 27203.0 374.124908 29021.0 416.082367 6678.0 448.108704 191231.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124572 PEPMASS=452.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=MCVLTHGCSMPDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124572 SCANS=22136 51.95536 3017.0 63.929722 2753.0 78.918709 201292.0 82.422371 3021.0 92.402443 3160.0 109.720078 2707.0 116.050636 4247.0 126.35157 2825.0 128.05069 353084.0 130.066254 3956.0 131.037338 4303.0 141.690369 3299.0 142.066254 25233.0 144.045807 65900.0 145.937454 3050.0 146.061172 48273.0 156.045624 71247.0 157.053391 148418.0 158.024429 16302.0 158.061066 5399.0 167.061783 19166.0 169.077148 17068.0 169.961182 67492.0 172.040421 95519.0 174.055649 35597.0 175.169312 2734.0 176.035522 11660.0 183.032669 15533.0 183.092789 21343.0 184.040405 321488.0 185.048508 15826.0 195.05545 5775.0 195.093063 2832.0 200.03566 3317.0 202.050262 3193.0 209.109116 2705.0 211.124344 12769.0 212.107468 5600.0 213.103516 63133.0 223.088852 20644.0 225.101944 5341.0 227.118973 35328.0 229.098755 3328.0 241.098389 373370.0 255.114273 113129.0 257.093353 89131.0 281.093201 119991.0 452.061768 750416.0 466.691315 2989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124573 PEPMASS=454.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=MCVLTHGCSMPDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124573 SCANS=22137 55.05476 67075.0 56.01368 2967.0 56.049919 3238.0 56.965179 4660.0 57.187698 2713.0 61.266529 2937.0 65.456413 3049.0 68.049797 12079.0 70.065521 47242.0 72.081383 3884.0 73.953491 3441.0 82.065422 26062.0 82.401703 3208.0 83.780884 2956.0 84.081039 351687.0 84.919701 2665.0 96.044434 45914.0 98.060097 567360.0 100.075623 4586.0 101.223267 2606.0 105.057487 4284.0 105.069893 11395.0 118.65696 3411.0 123.427963 2703.0 128.049225 55447.0 130.065125 81331.0 132.043991 3470.0 132.081299 3035.0 133.0522 18275.0 144.044357 11644.0 146.05986 17617.0 150.312103 3041.0 150.326019 3144.0 156.044556 35891.0 156.080688 15928.0 157.0522 3196.0 157.075317 3521.0 158.059998 154335.0 160.075592 25741.0 161.04718 3569.0 168.080948 5232.0 169.075851 63761.0 182.080811 3233.0 182.09729 4103.0 183.091461 15880.0 185.071243 18361.0 185.402481 3643.0 186.054825 241506.0 188.070374 15423.0 194.096695 5012.0 196.098984 5561.0 199.122391 23594.0 210.422165 4248.0 210.441055 4526.0 211.122681 69693.0 212.095047 4651.0 213.065613 30509.0 227.117569 39661.0 234.042755 5499.0 243.112579 538934.0 255.112503 670342.0 257.12796 4186.0 283.107391 1508977.0 296.137634 25701.0 433.114746 4033.0 433.614502 6948.0 434.150726 35157.0 442.120392 4391.0 453.579315 4822.0 454.079773 14105.0 454.173828 6864.0 463.087006 4377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124574 PEPMASS=476.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=MCVLTHGCSMPDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124574 SCANS=22138 56.96524 4668.0 83.73629 2530.0 98.059303 3567.0 102.314827 2868.0 105.069908 45085.0 125.876671 2840.0 152.409668 2332.0 185.39743 3087.0 186.512589 2508.0 197.981491 2808.0 234.043716 9394.0 237.588516 3062.0 243.112717 3475.0 245.699844 2598.0 255.110901 4896.0 301.08432 2763.0 370.107422 3680.0 417.55014 2800.0 434.121979 4245.0 435.125824 26516.0 455.1203 52455.0 455.620392 49980.0 456.118378 30101.0 458.04953 5515.0 468.219147 2999.0 476.057617 1420388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124575 PEPMASS=498.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=MCVLTHGCSMPDEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124575 SCANS=22139 56.72691 2650.0 61.987919 5064.0 63.368111 2777.0 73.968742 2463.0 78.918732 5020.0 92.39579 2160.0 112.986214 4087.0 128.050735 15108.0 136.239426 2366.0 157.053894 5022.0 172.040375 3022.0 184.040771 16127.0 199.133362 2707.0 208.367828 8720.0 220.383698 2584.0 241.098526 16810.0 352.572632 2571.0 452.061584 54883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124576 PEPMASS=232.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methylquinoline-3,4-dicarboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2ccccc2c(C(=O)O)c1C(=O)O INCHI=InChI=1S/C12H9NO4/c1-6-9(11(14)15)10(12(16)17)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,14,15)(H,16,17) INCHIAUX=BQGFRFCKVQNHEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124576 SCANS=22140 52.145432 4869.0 72.420769 5082.0 82.408981 6300.0 89.039017 5895.0 91.053993 11540.0 103.054108 113991.0 115.054092 906272.0 116.049332 39615.0 117.057831 10625.0 117.069572 47312.0 118.065163 35736.0 128.049301 189769.0 129.056854 7571.0 130.064697 30662.0 132.080688 28956.0 140.04953 31271.0 141.057343 7981.0 142.064957 7142746.0 143.072601 186291.0 144.080536 2358741.0 145.064636 8489.0 146.059769 328818.0 147.066757 6148.0 158.05986 79711.0 160.075378 1641732.0 170.059723 1408285.0 175.062012 9028.0 185.423721 5268.0 186.054611 429858.0 188.070236 5983886.0 204.065125 366653.0 214.024933 11562.0 214.049438 793924.0 232.059937 10909986.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124577 PEPMASS=230.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methylquinoline-3,4-dicarboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc2ccccc2c(C(=O)O)c1C(=O)O INCHI=InChI=1S/C12H9NO4/c1-6-9(11(14)15)10(12(16)17)7-4-2-3-5-8(7)13-6/h2-5H,1H3,(H,14,15)(H,16,17) INCHIAUX=BQGFRFCKVQNHEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124577 SCANS=22141 64.027138 2314.0 80.916618 5559.0 93.742332 2408.0 115.921356 4514.0 142.066269 2928691.0 142.183212 4426.0 158.061066 34581.0 181.897736 14072.0 184.876373 4953.0 186.056198 700450.0 202.888535 4249.0 230.045807 68751.0 231.338181 2602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124578 PEPMASS=282.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(3,4-dimethoxyphenyl)ethyl](methylsulfonyl)amine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCNS(C)(=O)=O)cc1OC INCHI=InChI=1S/C11H17NO4S/c1-15-10-5-4-9(8-11(10)16-2)6-7-12-17(3,13)14/h4-5,8,12H,6-7H2,1-3H3 INCHIAUX=KCOHVCJFDSXCJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124578 SCANS=22142 52.414181 2504.0 56.813221 2067.0 76.482597 2155.0 77.745178 2462.0 104.30188 3052.0 134.096085 9644.0 149.911285 2615.0 157.813141 2587.0 174.89769 2229.0 190.148102 2299.0 282.076447 783111.0 282.219635 10850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124579 PEPMASS=277.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[2-(3,4-dimethoxyphenyl)ethyl](methylsulfonyl)amine CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCNS(C)(=O)=O)cc1OC INCHI=InChI=1S/C11H17NO4S/c1-15-10-5-4-9(8-11(10)16-2)6-7-12-17(3,13)14/h4-5,8,12H,6-7H2,1-3H3 INCHIAUX=KCOHVCJFDSXCJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124579 SCANS=22143 52.93539 2406.0 53.03886 3774.0 79.054443 63313.0 84.959824 11123.0 87.359123 2539.0 91.054222 20685.0 97.635681 2424.0 103.053978 52251.0 104.061943 5112.0 104.308617 3313.0 105.069733 176709.0 105.077667 6040.0 107.049133 18612.0 107.085312 4206.0 109.064667 3179.0 115.053596 2952.0 118.040947 27333.0 118.684174 3750.0 119.048492 14203.0 120.056686 34894.0 121.064529 37631.0 122.072243 16417.0 123.080093 3916.0 131.048904 3242.0 132.056015 3595.0 133.064606 144149.0 134.061295 4797.0 134.072388 102134.0 135.043839 67885.0 135.080246 72068.0 137.095261 2769.0 149.059402 11441.0 150.067245 650104.0 165.090744 2557773.0 194.148407 2723.0 211.003723 3336.0 211.023621 3040.0 224.037979 2815.0 228.248825 2757.0 229.646561 3016.0 236.08844 2794.0 245.576645 2774.0 253.87764 4071.0 260.094299 132364.0 272.17865 2957.0 277.121765 21218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124580 PEPMASS=423.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(1E)-1-methyl-3-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2,3-diazaprop-1-enyl]- 4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C1C(=O)Nc2ccccc21)c1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C25H18N4O3/c1-15(27-28-22-17-11-5-7-13-19(17)26-24(22)31)21-23(30)18-12-6-8-14-20(18)29(25(21)32)16-9-3-2-4-10-16/h2-14,30H,1H3,(H,26,28,31)/b27-15+ INCHIAUX=SGWAQZQVRJVNIZ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124580 SCANS=22144 51.023449 4406.0 53.03915 30265.0 55.69603 3427.0 65.039093 4608.0 67.01796 5106.0 73.947403 4731.0 77.03894 5546.0 84.044594 4048.0 90.033684 18394.0 91.054466 39903.0 92.049606 43471.0 93.406738 3205.0 95.048981 14653.0 101.505463 3423.0 103.054077 81155.0 104.0495 7142.0 104.277138 3472.0 105.033363 26930.0 114.033737 108096.0 116.049553 8745.0 117.044594 117998.0 119.060417 38660.0 120.044327 234325.0 128.049316 25678.0 129.044449 15404.0 130.028976 31177.0 130.038086 4614.0 130.065521 12365.0 131.049423 4396.0 132.044189 21109.0 135.055084 18882.0 142.028763 86254.0 144.044464 20524.0 145.039612 314623.0 146.023621 71099.0 146.059692 31873.0 147.055206 1528387.0 153.069794 13466.0 155.060165 46202.0 156.044296 18687.0 157.038788 4802.0 158.059555 76833.0 158.072098 6935.0 160.039536 4681.0 162.054672 7834.0 165.069534 19705.0 167.072845 16835.0 168.080399 41435.0 171.055161 7941.0 175.050079 28162.0 176.033829 4395.0 180.080597 305093.0 181.06456 6607.0 182.096664 17552.0 183.055191 15213.0 184.086685 21222.0 185.048019 3545.0 185.069916 13475.0 186.05246 47726.0 187.049805 134224.0 190.064011 27028.0 194.058884 5874.0 194.09552 32380.0 195.06778 119130.0 196.075577 305665.0 199.049896 5441.0 200.057816 26148.0 200.081573 30783.0 201.065704 720794.0 204.08107 47190.0 206.099152 81061.0 207.068512 11474.0 207.091354 33569.0 208.07547 225506.0 209.08342 121493.0 211.048431 7637.0 213.614288 4126.0 216.080643 5532.0 218.058563 4956.0 219.067627 5919.0 220.07515 14605.0 221.106995 27764.0 222.091141 75318.0 228.076889 38814.0 231.092026 26166.0 232.076019 48858.0 233.083649 25336.0 234.073013 6953.0 234.090134 35202.0 235.059753 8033.0 235.086197 175690.0 236.070297 363418.0 237.078049 58552.0 238.085846 154546.0 247.085938 8527.0 248.068848 6237.0 248.093796 16272.0 249.10173 82383.0 250.085846 191442.0 252.065247 194719.0 259.085693 22572.0 260.070099 122373.0 261.077606 60861.0 262.086182 232734.0 263.081085 525300.0 264.101654 15189.0 265.096008 5333.0 275.080078 13340.0 276.088379 6658.0 277.096802 1949297.0 278.104614 124937.0 279.111908 39864.0 290.08728 4124.0 291.102661 5465.0 350.125916 4018.0 354.123749 6336.0 378.126038 15070.0 382.117493 7309.0 394.057922 3683.0 395.151215 25607.0 396.259918 3773.0 405.131775 31087.0 406.118744 76225.0 423.144501 3106692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124581 PEPMASS=445.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-[(1E)-1-methyl-3-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2,3-diazaprop-1-enyl]- 4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C1C(=O)Nc2ccccc21)c1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C25H18N4O3/c1-15(27-28-22-17-11-5-7-13-19(17)26-24(22)31)21-23(30)18-12-6-8-14-20(18)29(25(21)32)16-9-3-2-4-10-16/h2-14,30H,1H3,(H,26,28,31)/b27-15+ INCHIAUX=SGWAQZQVRJVNIZ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124581 SCANS=22145 63.345169 3345.0 68.66452 2160.0 73.946007 2559.0 82.391197 2305.0 90.798027 2653.0 92.370972 2640.0 104.27903 2921.0 136.196198 3255.0 142.920227 2673.0 256.381927 3244.0 285.062775 54327.0 301.095337 4352.0 417.11853 3243.0 445.126526 963632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124582 PEPMASS=421.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-[(1E)-1-methyl-3-(2-oxo(1H-benzo[d]azolin-3-ylidene))-2,3-diazaprop-1-enyl]- 4-hydroxy-1-phenylhydroquinolin-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=NN=C1C(=O)Nc2ccccc21)c1c(O)c2ccccc2n(-c2ccccc2)c1=O INCHI=InChI=1S/C25H18N4O3/c1-15(27-28-22-17-11-5-7-13-19(17)26-24(22)31)21-23(30)18-12-6-8-14-20(18)29(25(21)32)16-9-3-2-4-10-16/h2-14,30H,1H3,(H,26,28,31)/b27-15+ INCHIAUX=SGWAQZQVRJVNIZ-JFLMPSFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124582 SCANS=22146 53.806431 2487.0 65.369148 2526.0 65.997971 13747.0 82.029518 3057.0 92.050377 10465.0 93.034363 19659.0 115.693771 2369.0 116.050522 62335.0 117.034729 4811.0 117.045029 2863.0 120.961258 13951.0 132.045471 64837.0 142.029694 22888.0 144.045502 49149.0 145.039978 14097.0 148.956924 20831.0 156.045258 2981.0 157.040802 5521.0 158.061401 5505.0 158.079468 2658.0 160.040451 147368.0 180.251007 3052.0 184.040314 91895.0 185.035629 4772.0 192.082352 37654.0 216.943665 3558.0 236.07193 391021.0 260.07077 6454.0 261.067291 33769.0 277.098419 605423.0 284.932404 4595.0 291.669434 2673.0 299.646942 2441.0 316.982147 3178.0 318.667969 2677.0 354.981323 2633.0 393.125458 31170.0 411.955566 2593.0 421.131042 172905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124583 PEPMASS=470.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=BGFLDJKUJOIDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124583 SCANS=22147 61.987881 6104.0 74.587883 2658.0 82.408546 2795.0 85.602203 2890.0 93.476028 2713.0 110.294144 3288.0 115.055222 13797.0 116.050636 87837.0 118.96669 3130.0 126.011574 103660.0 128.050674 224672.0 129.975449 5168.0 130.066315 110884.0 131.038269 3844.0 132.045456 19102.0 134.564255 3345.0 140.050613 3989.0 142.066269 98325.0 144.045593 201920.0 146.061417 37094.0 156.045822 47440.0 157.053085 44250.0 158.061234 320981.0 167.061569 11172.0 168.045731 56194.0 169.076889 5116.0 172.040497 75364.0 174.056503 22857.0 176.035339 5589.0 184.040588 202513.0 185.04895 4603.0 186.05629 314991.0 197.964539 4089.0 208.954178 11709.0 212.036057 15845.0 237.849548 2760.0 245.64679 3392.0 269.108093 16146.0 271.124084 18013.0 275.118591 26159.0 281.324036 3105.0 285.104279 13980.0 287.118561 6690.0 288.104645 4233.0 299.117889 11812.0 300.090851 3672.0 301.098328 3851.0 303.11438 177247.0 315.113831 16863.0 317.129852 145827.0 319.109009 39200.0 343.10965 132606.0 470.128204 1021848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124584 PEPMASS=472.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=BGFLDJKUJOIDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124584 SCANS=22148 58.096581 2939.0 67.483971 3624.0 78.268631 2796.0 91.054657 4390.0 92.378769 3349.0 103.054771 5360.0 105.057533 4334.0 105.070068 62988.0 107.970039 3015.0 115.054367 37322.0 117.057388 19260.0 117.069931 85534.0 118.065193 4611.0 118.660202 3060.0 119.085503 6429.0 128.049377 43804.0 129.069458 12087.0 130.065292 633811.0 131.072189 3734.0 132.080933 1069345.0 133.05246 36566.0 135.116867 12839.0 142.065094 37513.0 144.044571 4452.0 144.080826 6174.0 146.060272 98302.0 146.096603 194279.0 156.044128 27646.0 157.052078 5540.0 158.060226 692033.0 160.075806 609428.0 161.046844 4413.0 169.07637 20825.0 185.071335 5760.0 186.055084 233408.0 199.04982 22478.0 199.08577 3685.0 212.058411 6918.0 230.0961 3826.0 232.111526 12084.0 244.111847 7445.0 246.126511 6829.0 256.100311 16693.0 258.115967 5060.0 259.12265 15821.0 261.138184 13303.0 269.1073 4091.0 271.122772 20639.0 273.139374 32461.0 287.082092 3534.0 287.117798 19095.0 289.13327 59138.0 305.128265 270717.0 313.867432 4509.0 317.128143 251607.0 343.106079 13957.0 345.123383 1405044.0 352.368591 3855.0 358.155212 17870.0 472.142822 26862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124585 PEPMASS=494.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=BGFLDJKUJOIDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124585 SCANS=22149 60.538059 2716.0 102.758453 2678.0 138.886246 2911.0 157.970566 2937.0 196.092773 2780.0 363.050446 165123.0 476.115417 4077.0 494.124329 1969593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124586 PEPMASS=516.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=BGFLDJKUJOIDTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124586 SCANS=22150 53.011539 2449.0 55.617699 2652.0 66.553551 2272.0 70.206253 2443.0 72.269768 2368.0 78.492897 2344.0 82.411217 4186.0 104.297836 2835.0 116.050751 2626.0 118.672768 2647.0 126.011948 3087.0 128.050873 4305.0 136.22818 3768.0 136.79126 2709.0 142.067993 4722.0 144.046173 3719.0 158.061447 11454.0 184.040817 11657.0 186.056259 5222.0 208.094193 5945.0 213.723801 2990.0 220.671448 3071.0 293.873169 3023.0 303.114655 6149.0 303.229767 4637.0 379.556671 2605.0 470.127289 62386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124587 PEPMASS=605.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{(1Z)-2-[(6-methyl(3-pyridyl))carbonylamino]-2-azavinyl}-4,6-dibromophenyl 3 ,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NN=C(O)c2ccc(C)nc2)cc(OC)c1OC INCHI=InChI=1S/C24H21Br2N3O6/c1-13-5-6-14(11-27-13)23(30)29-28-12-16-7-17(25)10-18(26)21(16)35-24(31)15-8-19(32-2)22(34-4)20(9-15)33-3/h5-12H,1-4H3,(H,29,30)/b28-12- INCHIAUX=NEZAYBIGAYMXEF-NVJOKUIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124587 SCANS=22151 85.028473 8186.0 91.054153 20529.0 92.025948 8388.0 92.049294 21819.0 93.033447 22097.0 94.041344 55365.0 95.049309 63167.0 96.056976 150740.0 97.028549 6251.0 99.043907 5599.0 105.033089 5101.0 105.045181 4946.0 106.041069 5295.0 107.012604 9206.0 107.048882 32434.0 108.056793 60786.0 109.028191 54968.0 109.05658 8997.0 109.064743 257254.0 110.059723 22918.0 111.044052 7441.0 111.080368 80812.0 113.023323 58173.0 113.059593 60032.0 118.645409 4347.0 119.060341 9479.0 120.04422 68622.0 121.028229 59871.0 121.064308 4906.0 122.03611 246755.0 122.99633 3500.0 123.043587 27306.0 124.051811 401552.0 125.022217 6419.0 125.0597 8027.0 126.030403 5673.0 127.039146 7584.0 128.046722 95655.0 135.032379 6672.0 135.04332 11953.0 136.038925 15580.0 137.023254 112976.0 138.055145 51793.0 139.075272 679779.0 140.046692 7239.0 141.018188 108016.0 141.055252 7506.0 143.070389 36951.0 148.038925 38188.0 150.054077 7404.0 151.038803 120927.0 152.046661 986793.0 155.033401 7948.0 156.041473 204934.0 161.046432 5910.0 167.033432 5119.0 167.070084 9454.0 169.936539 7453.0 170.056335 6886.0 171.065125 5759.0 178.049805 90194.0 179.057877 5580.0 180.041199 21033.0 184.03688 68374.0 185.081177 48324.0 193.073517 53559.0 194.081146 147305.0 194.362823 6019.0 195.065048 7398282.0 195.938889 17735.0 196.946945 79743.0 210.443619 8072.0 220.859802 21976.0 260.279572 3571.0 260.948212 3832.0 275.865295 73796.0 468.939056 26221.0 605.985901 422052.0 908.739136 4120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124588 PEPMASS=603.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{(1Z)-2-[(6-methyl(3-pyridyl))carbonylamino]-2-azavinyl}-4,6-dibromophenyl 3 ,4,5-trimethoxybenzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NN=C(O)c2ccc(C)nc2)cc(OC)c1OC INCHI=InChI=1S/C24H21Br2N3O6/c1-13-5-6-14(11-27-13)23(30)29-28-12-16-7-17(25)10-18(26)21(16)35-24(31)15-8-19(32-2)22(34-4)20(9-15)33-3/h5-12H,1-4H3,(H,29,30)/b28-12- INCHIAUX=NEZAYBIGAYMXEF-NVJOKUIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124588 SCANS=22152 90.167397 3148.0 92.044243 6417.0 92.050583 157983.0 97.029388 3943.0 109.029137 15700.0 110.000832 7555.0 120.008659 19323.0 125.024017 6419.0 125.995201 6164.0 129.209824 3121.0 134.024597 6389.0 135.032562 32639.0 135.056442 12681.0 136.003464 5922.0 136.040436 111346.0 137.024567 50036.0 137.995758 16620.0 139.003052 4177.0 141.019669 4692.0 142.276321 3163.0 148.039734 5900.0 153.018997 25736.0 153.055878 62839.0 153.990234 3112.0 155.035202 4299.0 162.019241 19069.0 163.997314 5542.0 168.042801 3999.0 168.928833 6532.0 176.034409 4612.0 181.013809 7645.0 196.037003 3556.0 207.0168 7539.0 210.075592 4898.0 211.061478 75518.0 212.058563 22672.0 222.040939 12915.0 240.053802 6323.0 244.096909 3759.0 248.855637 34421.0 270.068176 6092.0 273.851044 176583.0 276.850494 40907.0 283.071594 3593.0 285.088013 18901.0 288.850525 105544.0 299.067352 282312.0 308.282654 3117.0 313.082458 14760.0 314.089172 29258.0 322.060333 3143.0 329.114624 360788.0 380.901154 79004.0 382.854675 13843.0 391.904053 5395.0 392.889221 6388.0 394.856598 3487.0 397.879791 60580.0 412.902588 53494.0 436.06839 5492.0 436.877411 3724.0 447.805023 3131.0 455.922363 43266.0 474.034821 3525.0 514.079468 5807.0 575.970642 3898.0 603.97345 550984.0 604.136963 70431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124589 PEPMASS=627.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{(1Z)-2-[(6-methyl(3-pyridyl))carbonylamino]-2-azavinyl}-4,6-dibromophenyl 3 ,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NN=C(O)c2ccc(C)nc2)cc(OC)c1OC INCHI=InChI=1S/C24H21Br2N3O6/c1-13-5-6-14(11-27-13)23(30)29-28-12-16-7-17(25)10-18(26)21(16)35-24(31)15-8-19(32-2)22(34-4)20(9-15)33-3/h5-12H,1-4H3,(H,29,30)/b28-12- INCHIAUX=NEZAYBIGAYMXEF-NVJOKUIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124589 SCANS=22153 92.372528 3537.0 93.033257 4528.0 94.040993 15217.0 95.048882 19633.0 96.057198 43602.0 107.04879 3949.0 108.056847 16002.0 109.028214 17352.0 109.064697 73230.0 111.080261 19209.0 113.023323 14005.0 113.059464 17657.0 121.028221 22187.0 122.036087 71333.0 124.051903 124645.0 125.961121 2943.0 128.046707 23489.0 137.023117 34189.0 137.917633 3431.0 139.075287 173907.0 141.018356 23140.0 143.070526 5729.0 151.038849 39486.0 152.046677 282423.0 155.03299 3630.0 156.041687 59180.0 184.036301 16197.0 185.080048 5948.0 195.065125 1643795.0 237.385254 3622.0 418.373016 3609.0 513.215881 3884.0 549.05011 5711.0 627.968445 760921.0 837.028931 3932.0 1166.533081 3899.0 1198.494385 3383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124590 PEPMASS=639.949 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{(1Z)-2-[(6-methyl(3-pyridyl))carbonylamino]-2-azavinyl}-4,6-dibromophenyl 3 ,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NN=C(O)c2ccc(C)nc2)cc(OC)c1OC INCHI=InChI=1S/C24H21Br2N3O6/c1-13-5-6-14(11-27-13)23(30)29-28-12-16-7-17(25)10-18(26)21(16)35-24(31)15-8-19(32-2)22(34-4)20(9-15)33-3/h5-12H,1-4H3,(H,29,30)/b28-12- INCHIAUX=NEZAYBIGAYMXEF-NVJOKUIPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124590 SCANS=22154 92.050591 20487.0 136.040649 13634.0 137.024658 4157.0 153.056046 12859.0 211.061523 14357.0 212.05838 3205.0 248.856644 5388.0 261.216858 3030.0 273.851349 23829.0 285.088165 3911.0 288.851624 11358.0 299.066681 45974.0 313.084991 5048.0 314.095795 3156.0 329.1138 46656.0 380.899445 4563.0 412.906097 5613.0 603.973938 137403.0 607.236145 3355.0 762.584167 3769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124591 PEPMASS=191.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(methylethyl)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5+ INCHIAUX=SJDOOXOUSJDYFE-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124591 SCANS=22155 52.432308 2428.0 53.002769 11732.0 55.08374 2358.0 55.376991 2534.0 56.965118 3364.0 62.59441 2640.0 65.762306 2560.0 72.783951 2601.0 72.93737 4280.0 77.038803 7524.0 79.05481 3726.0 80.508812 2378.0 82.388687 2609.0 91.054367 16626.0 92.372307 2979.0 96.841454 2682.0 103.054153 551776.0 105.069847 25436.0 105.963058 5986.0 107.048866 5088.0 108.904587 3752.0 113.96373 15098.0 115.054298 10317.0 117.069893 21958.0 118.642403 3629.0 122.030777 21754.0 122.96907 3317.0 128.062164 3465.0 129.069885 5938.0 130.077408 38586.0 131.049072 3599073.0 131.974655 3562.0 132.043533 3584.0 133.538635 10353.0 143.085114 4431.0 145.101028 66967.0 147.554459 9853.0 148.976913 3410.0 149.059586 271660.0 149.095139 4139.0 149.955597 3503.0 154.989563 3001.0 155.085434 19843.0 156.55925 5575.0 158.072266 4082.0 159.062805 3127.0 172.07399 3587.0 173.095917 570164.0 191.106384 59630.0 214.26088 3006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124592 PEPMASS=173.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(methylethyl)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5+ INCHIAUX=SJDOOXOUSJDYFE-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124592 SCANS=22156 53.002701 21806.0 53.039169 6381.0 60.190022 2072.0 65.039162 2604.0 67.054604 2761.0 77.038986 5292.0 78.997353 4085.0 79.054771 4576.0 80.99292 5062.0 82.3909 3428.0 89.939621 4150.0 90.903343 162093.0 91.054298 39684.0 92.370628 3066.0 95.049423 4587.0 96.842659 2497.0 97.007736 4626.0 99.003212 58722.0 103.054153 495239.0 104.008698 4811.0 105.069794 90472.0 105.718117 2316.0 108.91404 13144.0 115.054062 44279.0 116.061836 5461.0 117.069733 53391.0 122.019096 172819.0 128.062088 15600.0 129.069687 45845.0 130.077698 169412.0 130.088943 3377.0 131.049057 2819383.0 131.929749 65276.0 132.00322 24460.0 143.08551 4943.0 145.035049 19228.0 145.064896 3437.0 145.100998 96951.0 149.060257 4011.0 149.940292 111972.0 149.977081 3591.0 150.013992 113754.0 155.08548 14079.0 158.072845 33799.0 160.645569 2641.0 167.951157 5058.0 172.075546 5305.0 172.956161 29213.0 173.029877 16393.0 173.079987 4068.0 173.095749 86382.0 173.112854 3698.0 185.384277 2968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124593 PEPMASS=189.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-(methylethyl)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(C=CC(=O)O)cc1 INCHI=InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5+ INCHIAUX=SJDOOXOUSJDYFE-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124593 SCANS=22157 54.62648 1908.0 57.569359 1896.0 73.380074 1771.0 117.03421 2484.0 118.993698 1923.0 119.050171 52256.0 145.066101 2309.0 159.081604 5010.0 160.893509 3134.0 161.097794 2204.0 189.092026 43740.0 205.545563 2023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124594 PEPMASS=354.929 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-(4-bromophenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 INCHI=InChI=1S/C15H9BrCl2O/c16-12-5-1-11(2-6-12)15(19)8-4-10-3-7-13(17)9-14(10)18/h1-9H/b8-4+ INCHIAUX=UYULJYQCIXAZIN-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124594 SCANS=22158 50.015629 7259.0 50.38533 2984.0 51.023449 41451.0 52.031281 12648.0 55.01828 5793.0 73.950943 3693.0 75.023209 28180.0 78.921677 3174.0 79.018143 14516.0 86.999832 7456.0 94.041473 17332.0 99.022774 4355.0 102.046547 87442.0 104.283546 5450.0 105.033447 15771.0 110.999527 4074.0 125.014893 4400.0 130.041397 289752.0 130.949219 47941.0 131.04921 12980.0 134.99971 6390.0 136.007523 523662.0 136.204971 3341.0 139.005829 6889.0 145.96875 3794.0 146.976334 36594.0 153.009735 3184.0 154.950104 4260.0 158.944138 4485.0 158.977158 3284.0 163.006226 26240.0 169.967819 3672.0 170.976349 2008154.0 172.95961 40527.0 174.971085 95340.0 177.070541 13929.0 178.077759 191650.0 180.964798 32792.0 181.064514 16659.0 182.072052 12341.0 182.943512 929303.0 198.971191 1518704.0 205.063934 25872.0 206.072464 149086.0 208.959579 46938.0 210.067169 4879.0 212.003098 30035.0 212.038742 42788.0 213.046509 333248.0 218.868347 21478.0 223.030472 11133.0 226.925705 16018.0 239.026108 5730.0 240.032959 17139.0 241.041214 579907.0 247.009735 5039.0 253.082718 3074.0 256.44632 3505.0 272.022888 3842.0 275.002258 64747.0 276.01001 750016.0 284.991608 3594.0 304.939056 4354.0 308.899445 11860.0 318.951447 142139.0 336.91745 16872.0 339.907593 4168.0 354.928131 2343764.0 355.28186 30063.0 549.295044 3408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124595 PEPMASS=354.929 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-(4-bromophenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 INCHI=InChI=1S/C15H9BrCl2O/c16-12-5-1-11(2-6-12)15(19)8-4-10-3-7-13(17)9-14(10)18/h1-9H/b8-4+ INCHIAUX=UYULJYQCIXAZIN-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124595 SCANS=22159 51.02346 6274.0 55.01807 2512.0 57.336319 2344.0 68.464546 2510.0 75.023109 3622.0 77.251907 2855.0 79.018013 3754.0 82.944969 12881.0 88.853554 2321.0 90.976562 12054.0 92.383392 2764.0 102.045982 13115.0 130.041122 79119.0 130.948883 12841.0 136.007355 126385.0 146.97554 10530.0 150.029831 2813.0 163.005722 5073.0 170.976074 464255.0 172.959595 3247.0 174.970688 22965.0 178.077499 45319.0 180.963593 4411.0 182.94342 214246.0 198.971024 347606.0 205.065979 3555.0 206.072449 32945.0 208.958664 13914.0 209.583237 2367.0 212.002167 15975.0 212.038437 4785.0 213.046249 68415.0 218.867874 25995.0 241.040924 140768.0 241.883713 2779.0 243.42572 2622.0 267.398804 2804.0 275.003723 19114.0 276.009918 198848.0 308.897797 14666.0 318.95163 35154.0 331.914948 10285.0 336.91925 3997.0 354.927948 634530.0 355.280243 15106.0 444.910614 2680.0 730.913025 3105.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124596 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxyphenylacetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1ccccc1O INCHI=InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=CCVYRRGZDBSHFU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124596 SCANS=22160 51.569221 38910.0 52.888111 36696.0 60.940529 37768.0 75.946129 42962.0 82.397163 44524.0 84.661598 45774.0 106.042557 234106.0 107.050323 39835776.0 107.160042 39824.0 138.031876 52963.0 146.159149 38399.0 151.040115 944989.0 157.966812 41217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124597 PEPMASS=351.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-((4E)-2-hydroxy-5-morpholin-4-yl-4-azapent-4-enyl)-1,3-dimethyl-1,3,7-trihyd ropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(ncn2CC(O)CN=CN2CCOCC2)n(C)c1=O INCHI=InChI=1S/C15H22N6O4/c1-18-13-12(14(23)19(2)15(18)24)21(10-17-13)8-11(22)7-16-9-20-3-5-25-6-4-20/h9-11,22H,3-8H2,1-2H3/b16-9+ INCHIAUX=YBYLMWJFEFIGQR-CXUHLZMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124597 SCANS=22161 53.00267 3372.0 56.049919 88602.0 57.034069 12886.0 57.04174 3700.0 58.065689 22921.0 64.20929 3125.0 68.04985 37659.0 70.065498 646842.0 82.065376 3357.0 82.402184 3498.0 84.044594 304250.0 86.060249 457876.0 88.075867 4125747.0 93.045258 4256.0 95.060417 3657.0 96.05558 3832.0 107.060188 70318.0 108.055573 6141.0 110.070969 3611.0 115.0868 38972.0 115.934196 3290.0 124.050522 44276.0 124.086823 3535.0 125.070923 41713.0 126.091148 3871.0 127.086327 16368.0 134.071167 217950.0 136.087173 5689.0 137.082123 23231.0 152.081711 136697.0 153.102081 197064.0 154.097351 18280.0 157.097061 18273.0 162.06604 425432.0 171.112579 71615.0 179.092377 5725.0 180.076767 27538.0 181.071808 286137.0 189.077408 7980.0 192.076614 103370.0 193.071228 15206.0 198.087234 140338.0 207.087341 97577.0 211.083405 14261.0 212.665665 4436.0 219.087402 583806.0 236.113342 58953.0 237.097916 69687.0 245.65155 3088.0 246.098083 3680.0 264.108795 289929.0 315.192871 3675.0 351.177002 3289341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124598 PEPMASS=415.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HMS1361D15 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O INCHI=InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17?,18+,19-,20-/m0/s1 INCHIAUX=BWMFRQKICHXLSH-GUZSWSNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124598 SCANS=22162 54.642189 2230.0 57.034069 41694.0 63.732899 2245.0 65.452103 2330.0 69.034477 3063.0 71.681137 2434.0 73.950729 3282.0 81.687431 2697.0 83.050056 3638.0 101.060623 5938.0 101.278526 2596.0 104.279633 3423.0 109.065811 4438.0 127.076492 3064.0 149.09729 78400.0 183.116608 2789.0 199.149368 9806.0 201.128098 3496.0 213.129532 2718.0 217.158813 2905.0 231.139114 5781.0 239.145126 12551.0 241.159973 12885.0 253.159653 6104.0 255.17485 3346.0 257.154694 28645.0 259.170502 16558.0 279.174988 63258.0 297.185883 74455.0 315.197144 46538.0 333.205444 20478.0 351.217285 74105.0 369.228302 719659.0 415.233429 12680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124599 PEPMASS=393.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=HMS1361D15 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O INCHI=InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17?,18+,19-,20-/m0/s1 INCHIAUX=BWMFRQKICHXLSH-GUZSWSNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124599 SCANS=22163 50.544159 2816.0 59.521019 2532.0 81.083542 2753.0 104.255508 2636.0 104.27533 3365.0 105.8964 2582.0 112.85183 2924.0 131.210083 2527.0 188.356979 2840.0 201.462204 2808.0 259.541656 2567.0 375.212799 4513.0 385.946228 2818.0 393.224091 3386265.0 411.234711 26959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124600 PEPMASS=369.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HMS1361D15 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O INCHI=InChI=1S/C20H34O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-15,21-26H,5-9H2,1-4H3/t10?,11-,12-,13-,14+,15+,17?,18+,19-,20-/m0/s1 INCHIAUX=BWMFRQKICHXLSH-GUZSWSNOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124600 SCANS=22164 57.034061 210445.0 59.013279 24904.0 64.58493 2652.0 69.03405 22375.0 71.013718 3997.0 71.049767 11811.0 72.993202 2836.0 83.050087 38298.0 85.029121 5785.0 85.06559 10971.0 87.044998 6296.0 97.065697 6241.0 99.044937 14515.0 101.060837 38208.0 107.086411 4539.0 109.065773 26929.0 111.08139 6189.0 113.060852 14735.0 115.076332 6042.0 121.065948 6043.0 127.07579 10399.0 131.086807 3344.0 133.065216 2990.0 135.081497 13249.0 136.215652 2736.0 136.931595 2657.0 136.971146 2761.0 137.077164 3167.0 137.097427 6213.0 141.092056 5432.0 142.104462 2689.0 147.081207 15240.0 149.097275 366075.0 153.0923 5933.0 155.107651 4491.0 156.079208 12960.0 157.087051 17149.0 157.100861 3185.0 161.097275 3164.0 163.113571 3666.0 163.277618 3162.0 164.926682 3303.0 165.092804 4823.0 167.107819 4289.0 171.117844 11540.0 174.955063 3878.0 175.112946 4972.0 177.092529 15828.0 177.128693 4726.0 179.107239 3866.0 183.118057 13376.0 185.09639 3587.0 187.113037 3624.0 189.128448 6469.0 191.10704 4273.0 199.14946 38476.0 201.127655 21617.0 203.107712 3987.0 205.12323 4271.0 213.128799 17906.0 215.144089 14854.0 217.123978 3967.0 217.159561 34922.0 219.139145 3522.0 221.13472 6849.0 225.129272 6306.0 227.144531 6708.0 231.138992 24377.0 233.154694 3750.0 239.144684 41555.0 241.159958 52495.0 245.155014 4234.0 247.134949 3033.0 253.159805 34578.0 255.143585 3092.0 255.176224 17911.0 257.154846 124601.0 259.170654 63468.0 261.164398 16440.0 269.19043 5078.0 271.171326 30780.0 273.186218 15690.0 275.165985 12327.0 279.002075 2747.0 279.175385 268739.0 289.180176 13087.0 297.185852 320493.0 299.164673 6345.0 315.196655 217021.0 333.207733 80326.0 351.217773 258575.0 369.228363 2206465.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124601 PEPMASS=375.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rubone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)C=Cc2cc(OC)c(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3/b7-6+ INCHIAUX=VHCQVGQULWFQTM-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124601 SCANS=22165 53.03912 13574.0 55.01852 5749.0 63.023319 3871.0 65.039146 20744.0 67.054817 5298.0 68.997627 19059.0 69.034027 3564.0 79.054649 17883.0 80.025772 12810.0 81.033813 6600.0 83.049339 3895.0 91.054428 5487.0 92.354401 3460.0 93.03373 30307.0 94.041573 6529.0 95.013153 12440.0 95.049301 83084.0 97.064941 13106.0 103.054543 4597.0 105.070137 7643.0 107.049217 35305.0 108.745064 3128.0 109.028572 4140.0 110.03643 5557.0 111.044029 39101.0 119.049278 6702.0 121.028343 26028.0 121.064636 3630.0 122.036423 19444.0 123.043808 28846.0 125.023331 3564.0 125.059883 84682.0 126.627991 3044.0 133.06485 16656.0 134.072632 3245.0 135.044281 34691.0 135.054016 3972.0 136.051758 4269.0 137.059753 4050.0 138.031311 140361.0 139.075775 5189.0 141.054581 13818.0 147.044113 5848.0 149.023392 18385.0 150.067627 13507.0 151.039154 44612.0 151.07576 24169.0 153.055115 29186.0 154.063385 3907.0 155.069504 4334.0 161.060089 4928.0 162.06723 22536.0 163.039124 95756.0 165.054779 4528.0 165.090897 14717.0 166.026215 149145.0 167.070633 25895.0 169.086487 3920.0 170.006012 3304.0 177.054657 5400.0 178.062607 190921.0 181.049683 3088780.0 184.036774 142349.0 190.061615 5566.0 191.03392 262598.0 194.057785 4117.0 197.081314 3252.0 199.060272 66115.0 206.057495 470242.0 207.064041 6748.0 211.000793 3008.0 221.080994 744482.0 222.434189 3046.0 299.091522 4012.0 311.093781 4479.0 329.100433 3811.0 333.131714 12552.0 343.11322 3193.0 375.143738 976806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124602 PEPMASS=397.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rubone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)c(C(=O)C=Cc2cc(OC)c(OC)cc2OC)c(OC)c1 INCHI=InChI=1S/C20H22O7/c1-23-13-9-15(22)20(19(10-13)27-5)14(21)7-6-12-8-17(25-3)18(26-4)11-16(12)24-2/h6-11,22H,1-5H3/b7-6+ INCHIAUX=VHCQVGQULWFQTM-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124602 SCANS=22166 62.95335 2376.0 66.596046 2037.0 92.353973 3213.0 111.864563 2349.0 203.031265 17927.0 365.09906 5461.0 397.126343 137433.0 397.274139 70817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124603 PEPMASS=324.958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,8-dichloro-2-(4-chlorophenyl)chromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(Cl)cc2)oc2c(Cl)cc(Cl)cc12 INCHI=InChI=1S/C15H7Cl3O2/c16-9-3-1-8(2-4-9)14-7-13(19)11-5-10(17)6-12(18)15(11)20-14/h1-7H INCHIAUX=JVVNMSCBUIIZBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124603 SCANS=22167 62.96368 31954.0 64.394798 3342.0 84.984123 189670.0 86.963287 18841.0 88.978897 3984.0 98.999237 3856.0 102.046303 65077.0 108.983994 24824.0 112.978653 28755.0 118.675613 3255.0 120.960533 92545.0 125.987007 3495.0 126.994583 35659.0 128.002258 34269.0 129.044418 3451.0 131.996613 4023.0 132.949615 6564.0 132.960526 160289.0 136.007477 65773.0 137.015167 312915.0 138.99437 98162.0 139.006241 4014.0 144.960434 25113.0 145.00473 5207.0 147.455521 3477.0 148.955322 5242.0 152.002197 11552.0 153.98143 14282.0 155.001205 4140.0 160.955429 252411.0 162.970795 99137.0 162.994354 291045.0 170.975845 12383.0 171.991974 56749.0 172.966797 231675.0 178.041473 5013.0 188.950256 322362.0 199.030792 172172.0 206.960724 123138.0 210.022385 23001.0 211.031662 3797.0 226.017441 34585.0 227.02562 15610.0 232.99144 124876.0 233.999405 37813.0 243.983627 3873.0 245.999512 92074.0 254.012283 30788.0 255.020264 47664.0 260.985596 26821.0 261.994324 696505.0 268.967865 84819.0 282.946442 3231.0 288.981903 55814.0 289.988556 101753.0 296.962524 4875.0 324.957916 4374934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124604 PEPMASS=452.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinol yl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C22H21N3O5/c1-2-9-23-22(28)16-11-21(27)25(17-6-4-3-5-15(16)17)12-20(26)24-14-7-8-18-19(10-14)30-13-29-18/h3-8,10-11H,2,9,12-13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=CACUREABGGTWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124604 SCANS=22168 91.670502 2217.0 92.375038 2715.0 94.345833 2268.0 108.045219 5161.0 115.417633 2725.0 116.050438 3498.0 122.024643 19560.0 128.050369 34712.0 130.066437 29366.0 131.794785 2565.0 136.040817 4808.0 144.04538 30711.0 156.069336 2918.0 157.965759 3086.0 158.048264 14146.0 158.06105 21889.0 169.260071 2733.0 172.040436 3716.0 176.071518 11855.0 191.299927 2852.0 198.056473 4245.0 199.123901 14115.0 213.102829 17408.0 229.098099 20149.0 269.09375 3718.0 321.08786 13655.0 406.079254 4281.0 406.140656 132381.0 422.120758 2904.0 429.461548 2517.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124605 PEPMASS=406.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinol yl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C22H21N3O5/c1-2-9-23-22(28)16-11-21(27)25(17-6-4-3-5-15(16)17)12-20(26)24-14-7-8-18-19(10-14)30-13-29-18/h3-8,10-11H,2,9,12-13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=CACUREABGGTWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124605 SCANS=22169 59.013351 13513.0 65.998123 7281.0 67.018494 3321.0 80.050056 3426.0 82.394142 2737.0 86.060837 3882.0 92.050377 13421.0 94.029747 20723.0 95.013687 11954.0 100.076714 13423.0 105.011703 2536.0 105.099411 3251.0 106.029716 4663.0 107.037422 5215.0 108.045563 52393.0 115.054977 26412.0 116.050667 111680.0 118.655777 2945.0 120.045151 4131.0 122.024811 263139.0 128.050598 437301.0 130.066238 406605.0 131.037857 3215.0 132.045517 12484.0 134.024826 41276.0 136.040482 71879.0 142.065811 25649.0 143.061569 12897.0 144.045456 457887.0 144.081497 17996.0 146.024582 4513.0 146.060593 12996.0 146.345016 3360.0 148.040497 12820.0 156.0457 42889.0 156.068893 27135.0 157.053543 11023.0 157.077148 38632.0 158.048218 144282.0 158.061264 303179.0 160.040268 117049.0 162.01799 2993.0 167.062714 5471.0 169.077103 11483.0 172.040359 86643.0 174.056137 34800.0 176.071518 83999.0 182.048813 20992.0 183.056 5222.0 183.093155 12847.0 184.040314 56135.0 185.380844 3212.0 195.092682 14017.0 197.108566 46976.0 198.056137 185141.0 199.124039 200117.0 201.103348 107532.0 202.050934 63810.0 211.48967 3282.0 213.103409 150857.0 213.126678 5538.0 215.118149 29390.0 225.103638 13166.0 229.098038 266053.0 231.113586 6679.0 243.113739 90326.0 245.093384 125372.0 269.092957 120372.0 275.104065 134046.0 275.941132 3037.0 287.104126 5494.0 293.090912 4694.0 297.148926 3125.0 321.08786 351166.0 406.140717 662089.0 423.766022 2967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124606 PEPMASS=430.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinol yl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C22H21N3O5/c1-2-9-23-22(28)16-11-21(27)25(17-6-4-3-5-15(16)17)12-20(26)24-14-7-8-18-19(10-14)30-13-29-18/h3-8,10-11H,2,9,12-13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=CACUREABGGTWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124606 SCANS=22170 55.1427 2171.0 57.48394 2460.0 66.729538 3010.0 67.348343 2316.0 89.6203 2493.0 92.358704 4057.0 104.264099 3246.0 109.182243 2467.0 136.18158 2825.0 136.976105 2546.0 148.870117 2353.0 210.668213 2608.0 218.809952 2376.0 328.047241 2770.0 412.125092 5369.0 430.13678 1033499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124607 PEPMASS=408.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinol yl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C22H21N3O5/c1-2-9-23-22(28)16-11-21(27)25(17-6-4-3-5-15(16)17)12-20(26)24-14-7-8-18-19(10-14)30-13-29-18/h3-8,10-11H,2,9,12-13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=CACUREABGGTWQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124607 SCANS=22171 64.825409 2630.0 86.060333 5742.0 90.564194 2265.0 104.269653 2422.0 118.63591 2643.0 128.049347 46200.0 130.065063 167141.0 133.052231 12921.0 137.047226 6235.0 138.049988 3604.0 144.044159 15089.0 146.059921 80871.0 156.044342 10109.0 157.07605 2739.0 157.9496 2858.0 158.059998 92954.0 173.070572 15310.0 186.055161 10023.0 199.125565 2920.0 201.065308 9840.0 215.117447 9408.0 231.112671 141747.0 243.112503 109650.0 271.107239 426242.0 272.110931 11299.0 284.139313 4499.0 428.824219 2987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124608 PEPMASS=362.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=S-Trityl-L-cysteine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O INCHI=InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1 INCHIAUX=DLMYFMLKORXJPO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124608 SCANS=22172 53.51862 2292.0 63.962101 3977.0 71.990967 41668.0 74.006706 402274.0 81.415863 2355.0 109.011574 29572.0 117.99678 33084.0 137.006546 3090.0 196.034973 14173.0 198.05101 1108739.0 241.102722 79738.0 243.118027 239642.0 274.081207 4573.0 275.090302 1274921.0 284.14444 10541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124609 PEPMASS=386.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-Trityl-L-cysteine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O INCHI=InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1 INCHIAUX=DLMYFMLKORXJPO-FQEVSTJZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124609 SCANS=22173 50.612782 2246.0 59.960522 2083.0 66.726112 2785.0 91.054451 14448.0 104.261513 2373.0 165.069946 414766.0 166.971817 2287.0 202.077148 3823.0 215.085556 20788.0 228.092926 78772.0 229.737411 2476.0 236.56813 2606.0 241.101852 3773.0 242.109451 3480.0 243.116821 443784.0 336.633606 2848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124610 PEPMASS=426.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-bromophenoxy)-4-oxochromen-7-yl furan-2-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccco1 INCHI=InChI=1S/C20H11BrO6/c21-14-4-1-2-5-15(14)27-18-11-25-17-10-12(7-8-13(17)19(18)22)26-20(23)16-6-3-9-24-16/h1-11H INCHIAUX=HNMJRVNTKFYJEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124610 SCANS=22174 53.002789 22656.0 55.018459 6006.0 56.197269 3937.0 73.939163 4830.0 83.013046 152097.0 83.018463 5490.0 94.774406 4542.0 95.012932 12277784.0 95.252388 5175.0 113.023354 34396.0 118.041267 19183.0 215.474701 4461.0 253.047852 6612.0 259.493896 4313.0 319.060791 5511.0 332.97525 48221.0 347.055786 15680.0 376.966492 9046.0 426.980713 6432433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124611 PEPMASS=448.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-bromophenoxy)-4-oxochromen-7-yl furan-2-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccco1 INCHI=InChI=1S/C20H11BrO6/c21-14-4-1-2-5-15(14)27-18-11-25-17-10-12(7-8-13(17)19(18)22)26-20(23)16-6-3-9-24-16/h1-11H INCHIAUX=HNMJRVNTKFYJEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124611 SCANS=22175 64.785744 2550.0 73.943039 3250.0 84.763733 2589.0 90.139999 2416.0 95.01284 15976.0 101.847809 2708.0 104.553368 2457.0 116.367447 2340.0 199.071991 3113.0 208.522659 4299.0 208.542847 5742.0 309.803802 3110.0 448.962738 1775915.0 466.972595 6091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124612 PEPMASS=424.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-(2-bromophenoxy)-4-oxochromen-7-yl furan-2-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccco1 INCHI=InChI=1S/C20H11BrO6/c21-14-4-1-2-5-15(14)27-18-11-25-17-10-12(7-8-13(17)19(18)22)26-20(23)16-6-3-9-24-16/h1-11H INCHIAUX=HNMJRVNTKFYJEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124612 SCANS=22176 68.995438 18611.0 70.017189 2401.0 73.960587 2910.0 77.94088 2276.0 78.918289 3591.0 92.995819 28856.0 104.293037 2451.0 108.039413 2254.0 112.985733 2721.0 118.662971 2420.0 118.992577 9366.0 130.992691 13861.0 137.072281 2222.0 142.992645 4717.0 146.987823 5164.0 168.989807 20839.0 180.989548 10155.0 192.989548 4792.0 204.989639 15933.0 208.984711 3540.0 209.288895 5309.0 230.985992 5165.0 242.98613 30398.0 254.986435 5072.0 266.987335 15211.0 290.985809 3282.0 308.975616 4860.0 354.979706 3477.0 358.97403 3060.0 380.977936 16014.0 397.349121 2419.0 404.976105 73172.0 424.974579 57611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124613 PEPMASS=446.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydrop urin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Br)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16BrN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=LKWNDDFUDMDWAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124613 SCANS=22177 66.738861 4601.0 69.033867 643459.0 88.655968 3563.0 92.370293 3665.0 118.065071 7009.0 128.061935 15323.0 135.031876 7213.0 138.99585 3954.0 139.074509 6618.0 143.072754 4134.0 154.043137 15274.0 156.0224 13111.0 164.068878 15714.0 165.077515 4252.0 179.038956 20226.0 181.959854 2593802.0 182.943497 69313.0 197.049072 962650.0 198.032471 4768.0 199.936646 3415.0 199.970398 110881.0 209.772812 3653.0 222.98584 53595.0 249.985886 2592216.0 275.537964 3605.0 276.51181 3299.0 291.012054 26059.0 296.922119 3249.0 310.044281 7409.0 431.550385 3566.0 432.800751 3084.0 446.027222 390908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124614 PEPMASS=468.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydrop urin-6-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Br)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16BrN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=LKWNDDFUDMDWAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124614 SCANS=22178 54.87405 2851.0 60.72633 3036.0 60.779961 2457.0 69.033836 51739.0 82.394447 2505.0 83.257172 2385.0 92.37011 3249.0 157.95256 3726.0 177.934845 2734.0 181.959839 213664.0 182.633347 2605.0 188.406555 2570.0 199.97084 4600.0 218.023071 122142.0 219.007278 4797.0 219.030838 140296.0 249.985504 88436.0 336.971222 3289.0 378.792755 2785.0 468.00943 1792491.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124615 PEPMASS=444.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[2-(3-bromophenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydrop urin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)c2nc(SCc3nc(-c4cccc(Br)c4)oc3C)n(C)c2n1 INCHI=InChI=1S/C18H16BrN5O2S/c1-9-13(22-17(26-9)11-5-4-6-12(19)7-11)8-27-18-23-14-15(24(18)3)20-10(2)21-16(14)25/h4-7H,8H2,1-3H3,(H,20,21,25) INCHIAUX=LKWNDDFUDMDWAC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124615 SCANS=22179 53.057209 2289.0 73.95443 2580.0 92.377968 2770.0 124.076401 2465.0 171.849472 2522.0 193.019028 26603.0 194.026855 95895.0 195.034607 37808.0 293.568542 2649.0 307.85437 2640.0 333.182617 2351.0 444.014679 23290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124616 PEPMASS=460.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[2-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C(F)(F)F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-6-8-13(9-7-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-15-5-3-2-4-14(15)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=OAOKHQHSUANEMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124616 SCANS=22180 56.8269 3130.0 92.366852 4775.0 98.046204 2973.0 104.277603 3289.0 105.070107 7096.0 118.064919 28592.0 123.885902 3698.0 130.065048 45265.0 131.072784 7498.0 145.075668 22742.0 146.082596 3430.0 148.021484 4026.0 148.076111 13097.0 150.036392 16034.0 154.045502 4188.0 156.067276 4232.0 157.075195 28663.0 158.059341 23330.0 158.083389 11637.0 159.067841 15474.0 162.036819 260357.0 164.052689 32345.0 169.075851 16212.0 170.070923 3906.0 172.086411 63645.0 174.036957 6473.0 175.032486 37389.0 183.053665 4337.0 183.078842 3645.0 184.086151 27181.0 185.070862 5454.0 185.094238 19089.0 189.047668 216216.0 190.031647 255557.0 193.042633 127235.0 194.026382 21042.0 198.065414 17572.0 199.03212 4816.0 202.042938 53155.0 209.080048 4452.0 211.073563 15361.0 212.081314 748229.0 213.089142 67905.0 216.058395 162886.0 217.042297 18072.0 227.027222 4841.0 228.021667 17819.0 228.057968 6073.0 230.037674 408453.0 237.075928 16607.0 238.083984 70859.0 239.09201 4306.0 244.053223 2201901.0 253.052429 24416.0 255.033325 5120.0 256.016449 14448.0 257.048431 178185.0 262.06366 56593.0 271.063965 1168398.0 272.046143 4005.0 299.058807 3016598.0 310.039856 3999.0 318.06781 20685.0 330.056335 5943.0 372.090637 4967.0 373.078979 11413.0 400.085327 139097.0 420.09079 101568.0 460.099915 86817.0 460.619812 5680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124617 PEPMASS=458.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[2-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C(F)(F)F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-6-8-13(9-7-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-15-5-3-2-4-14(15)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=OAOKHQHSUANEMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124617 SCANS=22181 52.677731 2714.0 55.622971 2607.0 57.975208 105784.0 65.014076 102679.0 65.998093 51546.0 68.013763 5593.0 69.009041 3403.0 70.322433 2919.0 77.715408 2599.0 92.025238 50477.0 92.378662 3999.0 93.009064 5357.0 95.978394 10762.0 96.986359 13763.0 97.438583 2782.0 99.986343 9545.0 123.9972 3687.0 131.061432 5255.0 135.031479 3003.0 155.061096 584110.0 156.056107 13092.0 160.036957 3069.0 182.072601 19131.0 186.067032 4736.0 187.033112 88981.0 197.059372 37926.0 198.067184 12744.0 199.024475 92858.0 204.009644 16118.0 209.078873 11061.0 213.078583 4829.0 214.044067 19634.0 223.062637 5150.0 225.077667 301579.0 228.021927 19678.0 230.038864 11283.0 232.004044 114791.0 236.070343 16557.0 237.077438 10674.0 238.084488 3820.0 240.088852 4980.0 241.072556 31660.0 255.034073 183015.0 256.04184 182119.0 257.049774 406119.0 269.050934 25207.0 271.066467 41365.0 297.044434 68135.0 324.087402 5172.0 384.106628 31068.0 458.090118 169950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124618 PEPMASS=482.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]-N-[2-(trifluoromethyl)phenyl]a cetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccccc3C(F)(F)F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H16F3N5O2S/c1-12-6-8-13(9-7-12)29-18-17(19(31)26-11-25-18)28-20(29)32-10-16(30)27-15-5-3-2-4-14(15)21(22,23)24/h2-9,11H,10H2,1H3,(H,27,30)(H,25,26,31) INCHIAUX=OAOKHQHSUANEMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124618 SCANS=22182 59.955959 2808.0 82.387802 3249.0 82.640083 2964.0 92.367104 3849.0 92.679733 3246.0 104.26944 3696.0 105.313477 3251.0 118.064819 5082.0 118.63813 2868.0 145.688232 2749.0 185.372208 2824.0 194.02739 4576.0 196.021927 2989.0 214.62027 2925.0 228.020905 6429.0 230.037582 16050.0 256.017883 7066.0 257.04837 3847.0 264.007416 3155.0 279.030212 111829.0 280.040161 21565.0 280.068878 3174.0 318.070801 6334.0 345.078308 4118.0 372.092682 3816.0 373.07547 6164.0 400.024689 5226.0 400.084595 149520.0 400.141022 6154.0 422.066528 140001.0 442.073029 215826.0 462.079865 12999.0 482.085449 2993394.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124619 PEPMASS=319.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prostaglandin B1 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 INCHIAUX=YBHMPNRDOVPQIN-VSOYFRJCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124619 SCANS=22183 52.65514 2334.0 53.002609 4084.0 53.03912 6938.0 55.01836 23555.0 55.054661 43935.0 56.965099 3308.0 57.033939 3654.0 57.070339 39561.0 59.0173 2906.0 65.039093 6136.0 67.054611 125626.0 69.070259 48290.0 71.049553 31013.0 71.085876 17898.0 79.05452 151347.0 81.070137 105587.0 83.049316 28559.0 83.085777 11177.0 85.028923 2840.0 85.06514 13867.0 85.100891 3992.0 87.044258 225393.0 91.054314 172401.0 93.069946 118602.0 95.049156 14943.0 95.085648 56240.0 97.064919 44837.0 97.101151 6614.0 99.044289 4589.0 99.080597 3478.0 103.054527 4227.0 105.069847 167451.0 107.049179 12335.0 107.08548 55138.0 109.064613 13361.0 109.100922 21098.0 111.043907 3426.0 111.081047 3256.0 115.039047 72724.0 115.054047 14829.0 117.060654 5138.0 117.069847 131197.0 119.085487 125851.0 121.064568 15877.0 121.101082 37591.0 123.080421 4086.0 123.116928 12085.0 125.059441 4576.0 128.061707 22428.0 129.06987 122891.0 130.078278 11805.0 131.085495 202210.0 133.049225 3891.0 133.064774 20743.0 133.101151 75555.0 135.080399 22957.0 135.116562 30315.0 136.226196 3320.0 137.095963 3225.0 141.069824 32712.0 142.077759 17827.0 143.085403 129191.0 144.094269 3168.0 145.064957 5196.0 145.101089 108254.0 147.080215 41797.0 147.116943 37374.0 149.096466 11690.0 149.132385 6338.0 153.069458 3955.0 155.085403 39647.0 156.094711 3778.0 157.064606 4161.0 157.10112 130267.0 159.080612 16363.0 159.116562 50318.0 161.095657 28070.0 161.132996 23459.0 163.147919 10393.0 165.069397 2803.0 165.091125 6717.0 166.078079 3163.0 167.085312 28047.0 168.094254 3963.0 169.101273 60410.0 170.107895 3357.0 171.080276 13500.0 171.116714 106933.0 173.096146 17755.0 173.132584 23205.0 175.111862 35247.0 175.147675 16437.0 177.091263 3833.0 181.101013 38672.0 183.116486 28951.0 185.09642 43861.0 185.132202 48769.0 187.111679 44844.0 187.147476 6862.0 189.09227 5094.0 189.127533 15956.0 189.163696 14478.0 191.106735 4897.0 193.119873 3248.0 195.116898 15859.0 197.1306 4702.0 199.111115 35595.0 199.147583 20327.0 201.127014 13116.0 201.163162 13693.0 203.107285 26212.0 203.142868 16125.0 205.122452 17528.0 205.195175 18091.0 209.13266 18678.0 213.127441 16257.0 213.163467 12007.0 215.179382 16490.0 217.121826 19030.0 217.159027 14290.0 219.136978 9563.0 221.153671 6118.0 223.169998 5733.0 227.143066 12615.0 231.137085 13383.0 235.16954 13217.0 239.179245 19010.0 241.194977 43727.0 255.209854 21308.0 257.189789 20793.0 259.206329 20983.0 265.194702 32032.0 273.220154 30540.0 275.200104 102103.0 277.217285 3638.0 283.205048 104887.0 289.216614 5398.0 291.232849 6137.0 301.215698 369819.0 319.226135 274838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124620 PEPMASS=337.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=prostaglandin B1 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC(O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1 INCHI=InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12,14,17,21H,2-11,13,15H2,1H3,(H,23,24)/b14-12+/t17-/m0/s1 INCHIAUX=YBHMPNRDOVPQIN-VSOYFRJCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124620 SCANS=22184 51.49802 2962.0 53.002739 2682.0 53.039051 5926.0 55.018311 18415.0 55.054699 42468.0 57.0704 75265.0 59.049622 5828.0 65.039047 6958.0 67.054619 193819.0 69.070221 46603.0 70.282738 2742.0 71.0495 25274.0 71.085854 13846.0 78.556259 2909.0 79.054512 147084.0 81.070129 115156.0 83.049232 27819.0 83.085602 14128.0 85.02858 3075.0 85.064819 14044.0 85.101303 18653.0 87.04422 166696.0 90.213028 2902.0 91.054283 177883.0 93.069962 125754.0 95.049103 16888.0 95.085533 63988.0 97.064972 41548.0 97.101196 5722.0 99.044212 5490.0 99.080498 4319.0 101.059608 14768.0 103.054176 3353.0 105.069847 150535.0 107.049278 6487.0 107.085358 59801.0 109.064537 12325.0 109.101173 19563.0 111.044212 6042.0 111.080597 4076.0 113.004662 2714.0 113.096008 15478.0 113.37442 2652.0 115.038857 53751.0 117.069763 104343.0 119.085472 107455.0 121.064789 21325.0 121.101128 58371.0 123.080566 10759.0 123.116631 12247.0 125.059372 11138.0 127.076523 3166.0 128.061752 14849.0 129.069733 131086.0 130.077652 4478.0 131.085464 163415.0 133.048767 3452.0 133.065109 21915.0 133.090851 5530.0 133.10112 79634.0 135.080154 16911.0 135.116623 30234.0 137.132339 12705.0 141.069351 30366.0 142.07753 13656.0 143.085312 112142.0 145.064911 5038.0 145.101089 119051.0 147.080246 38306.0 147.116699 44660.0 149.095749 17454.0 149.132294 11703.0 153.070328 4279.0 154.077332 3068.0 155.085434 31827.0 156.093613 6367.0 157.064056 4092.0 157.100983 100114.0 159.080368 13383.0 159.116669 42638.0 161.096313 41410.0 161.132294 26532.0 163.111511 3812.0 163.147446 7258.0 165.090927 4053.0 166.888092 3500.0 167.085403 20931.0 167.10672 4052.0 169.100861 43190.0 171.080811 5997.0 171.116531 90320.0 173.09552 20381.0 173.132172 17869.0 175.111282 41337.0 175.148178 18173.0 177.090652 4825.0 179.106247 4450.0 181.101837 21506.0 181.120605 3527.0 183.116272 22655.0 185.095886 33353.0 185.113129 3163.0 185.116257 3016.0 185.132492 36073.0 187.111511 43192.0 187.148071 11334.0 189.091583 3127.0 189.127106 15141.0 189.163605 11641.0 191.106308 4340.0 193.121078 5259.0 195.117355 10807.0 197.132095 4248.0 199.111832 32833.0 199.147949 15489.0 201.12738 12587.0 201.163635 7082.0 203.106567 32311.0 203.143707 12977.0 203.179642 22611.0 205.122131 40284.0 205.158279 3189.0 205.195175 18315.0 207.137375 7054.0 209.131866 12641.0 210.105988 4587.0 213.127289 5959.0 213.163986 13293.0 215.179092 13957.0 217.122269 18796.0 217.158554 10487.0 219.136795 14811.0 219.173965 4359.0 221.116928 3742.0 221.153656 3110.0 223.147079 4735.0 227.141724 4012.0 229.194687 12695.0 231.137436 12943.0 235.168335 6185.0 239.178375 23554.0 241.195267 29362.0 245.153503 4862.0 245.190552 3798.0 247.207291 10439.0 255.211029 26601.0 257.189301 39000.0 259.205444 40824.0 263.200439 11172.0 265.192139 14985.0 265.218964 59067.0 273.220703 35733.0 275.200714 35304.0 277.215942 31960.0 283.205292 115573.0 291.22995 23177.0 293.210022 4587.0 301.215576 407735.0 319.226135 217531.0 337.236603 250684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124621 PEPMASS=622.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-[N-(2-chlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5Cl)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52ClNO4/c1-23(41)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)40-27-12-10-9-11-26(27)39/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,40,43) INCHIAUX=HJRJHCRVZOCICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124621 SCANS=22185 53.039131 5504.0 55.054741 42337.0 57.07024 16240.0 62.34621 3395.0 65.039101 5821.0 67.054611 99620.0 69.033974 14460.0 69.07029 82008.0 73.956337 3588.0 79.054451 77231.0 81.070122 269522.0 82.406387 3198.0 83.049339 99557.0 83.085739 50025.0 91.054367 82308.0 92.385231 5515.0 92.905167 3436.0 93.069946 185822.0 95.049187 33553.0 95.085579 376901.0 97.064812 22126.0 97.101212 23148.0 104.293037 4561.0 105.061752 8054.0 105.069794 232279.0 107.049026 6164.0 107.085457 312775.0 109.064667 28320.0 109.101181 154117.0 111.080673 12669.0 117.07 14722.0 119.085426 421965.0 121.064697 23523.0 121.101112 265661.0 123.079964 28676.0 123.116692 102061.0 123.126183 5720.0 126.010422 24110.0 128.026413 8470.0 129.069794 5217.0 131.085373 63932.0 133.065109 4512.0 133.101074 274674.0 135.080231 81780.0 135.116608 160905.0 137.09613 20212.0 137.132355 37492.0 139.111893 15657.0 141.069199 3816.0 142.078064 7634.0 143.085587 30589.0 144.094086 5251.0 145.100952 97021.0 146.109451 5537.0 147.080261 20376.0 147.116638 173031.0 149.095917 169455.0 149.132172 29439.0 151.111282 6035.0 152.026199 5550.0 154.005142 41052.0 155.085861 7194.0 156.092285 4396.0 157.101074 62373.0 158.109497 5604.0 159.08017 8104.0 159.11673 78725.0 160.125366 4376.0 161.095932 48753.0 161.132065 84506.0 163.111588 21345.0 163.147293 6082.0 169.101135 18110.0 170.109039 6812.0 171.116562 53666.0 173.09552 17378.0 173.132385 116387.0 175.111618 36683.0 175.147964 167104.0 177.163849 21274.0 183.116745 22286.0 184.124771 4208.0 185.132568 20747.0 187.112061 7035.0 187.148026 33090.0 189.127792 16339.0 189.163559 300237.0 191.142624 5719.0 191.179306 20357.0 196.124252 4167.0 197.132568 27476.0 199.147797 52140.0 201.128693 12174.0 201.16394 17532.0 203.142319 5219.0 209.131622 5188.0 211.147934 30594.0 213.163651 15277.0 215.143005 24847.0 215.180176 7325.0 217.158508 98534.0 223.148392 5916.0 225.164001 5594.0 227.180786 5310.0 229.158447 8221.0 229.195343 6305.0 239.178345 7326.0 253.19487 19533.0 257.189972 8793.0 265.195465 6462.0 267.213043 6161.0 271.206635 14406.0 277.178955 15676.0 344.176422 63029.0 389.320984 23313.0 407.330078 64196.0 467.351837 86365.0 544.335083 5127.0 562.343201 20548.0 618.377502 4381.0 622.364563 1796892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124622 PEPMASS=644.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-[N-(2-chlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5Cl)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52ClNO4/c1-23(41)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)40-27-12-10-9-11-26(27)39/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,40,43) INCHIAUX=HJRJHCRVZOCICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124622 SCANS=22186 67.054817 3310.0 69.070183 7337.0 74.398087 2694.0 81.070038 18798.0 82.403763 3242.0 90.174652 2874.0 93.069946 16860.0 95.085426 24612.0 105.069893 5043.0 107.085403 19818.0 108.128967 2942.0 109.101303 6926.0 119.085381 21395.0 121.064537 4478.0 121.101044 21763.0 123.115997 5126.0 133.101105 12351.0 135.079636 3200.0 135.117035 11606.0 147.11644 4594.0 149.095428 4259.0 149.13324 3597.0 159.115906 3480.0 159.559326 3362.0 161.132675 3557.0 171.117691 4870.0 172.949493 3548.0 183.116745 3159.0 187.147217 3615.0 189.163254 13080.0 189.18071 3580.0 236.239258 3676.0 523.125549 3846.0 584.324646 113299.0 602.333862 5601.0 625.349731 5076.0 644.346985 1411652.0 662.358032 131121.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124623 PEPMASS=620.351 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="17-[N-(2-chlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentacyclo [12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5Cl)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52ClNO4/c1-23(41)44-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)40-27-12-10-9-11-26(27)39/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,40,43) INCHIAUX=HJRJHCRVZOCICT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124623 SCANS=22187 87.445183 3406.0 90.034653 31776.0 92.736923 2841.0 99.360451 2823.0 108.990341 3711.0 112.98555 12198.0 115.9207 56407.0 118.992638 4266.0 126.011589 433255.0 144.923309 19173.0 204.990417 3220.0 212.91069 6726.0 238.837265 4772.0 242.984344 3228.0 304.98288 3750.0 316.983917 3692.0 560.331604 12020.0 619.975952 21814.0 620.351562 928948.0 620.975769 19153.0 652.966003 3295.0 942.340393 3169.0 984.791992 3297.0 1186.81604 3494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124624 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Marein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1O INCHI=InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=XGEYXJDOVMEJNG-HTFDPZBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124624 SCANS=22188 65.002808 42275.0 67.018608 26536.0 69.034073 71586.0 79.018867 6661.0 83.203331 4963.0 85.029404 5595.0 89.039497 20117.0 91.05513 31390.0 92.392792 4580.0 93.034576 21876.0 95.013687 287814.0 95.049713 8428.0 97.029449 48642.0 106.042191 10587.0 107.013786 1455016.0 107.049988 93257.0 108.021599 8133.0 109.029678 31785.0 110.000999 7849.0 117.034767 40792.0 121.029503 17665.0 123.008682 1617914.0 124.016533 45813.0 125.024147 150725.0 127.66951 5543.0 133.029449 92861.0 134.037399 524522.0 135.045044 15265018.0 136.048431 30400.0 137.024216 21877.0 137.049225 6517.0 139.003922 9048.0 141.019241 11268.0 145.029266 59513.0 149.024246 21676.0 149.995682 196574.0 151.003525 3344914.0 161.024689 82867.0 164.012405 5976.0 165.019226 34998.0 166.998001 8473.0 168.005615 8517.0 169.01416 2446543.0 170.03717 5004.0 171.018555 6200.0 171.045441 5874.0 177.019699 42183.0 183.043793 10219.0 185.061966 6068.0 187.040283 8693.0 193.014435 20003.0 195.045609 6962.0 196.000153 9559.0 196.054306 5804.0 197.061523 8554.0 208.435898 10350.0 208.457611 11213.0 211.040024 29350.0 212.046982 7622.0 213.056107 65348.0 223.040237 7433.0 227.03656 6889.0 239.034698 9873.0 240.042358 61873.0 241.050568 79983.0 251.034683 36369.0 267.02774 9451.0 268.037628 107762.0 269.04541 516064.0 271.024475 11939.0 272.031555 8526.0 285.039978 123441.0 286.044983 143988.0 287.056 6448248.0 313.056519 478387.0 329.067169 7453.0 431.098206 620565.0 449.108978 4030502.0 450.119019 4894.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124625 PEPMASS=451.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Marein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1O INCHI=InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=XGEYXJDOVMEJNG-HTFDPZBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124625 SCANS=22189 50.229309 3509.0 50.860249 2902.0 53.039089 6510.0 55.018459 3914.0 57.034 8149.0 61.02879 22644.0 69.033821 60077.0 73.028473 5692.0 79.018013 56967.0 79.054337 18831.0 81.033539 28179.0 83.012627 3848.0 83.16597 3488.0 85.028603 180821.0 87.043907 6585.0 89.038689 97700.0 91.039192 6685.0 92.267067 3345.0 97.028397 73657.0 99.04377 11648.0 100.643669 3267.0 104.28231 4649.0 105.033257 4293.0 107.005211 5533.0 107.012703 87896.0 107.048973 57126.0 109.028183 19439.0 111.043961 20445.0 112.015106 4571.0 117.033386 162543.0 119.049004 3221.0 123.007797 4517.0 123.043747 16521.0 125.023209 112070.0 127.038933 45901.0 133.028473 29595.0 135.007782 6717.0 135.04393 478712.0 137.022888 13430.0 139.038803 20831.0 141.069717 7745.0 145.028366 446835.0 145.047424 45912.0 151.039597 3791.0 153.018143 1618276.0 155.022522 4669.0 161.023438 26931.0 163.038849 1848956.0 169.064896 46275.0 171.028397 13453.0 173.059464 8055.0 179.033737 204055.0 183.044922 4072.0 185.059265 4732.0 187.075516 13960.0 197.059387 166258.0 201.055069 11566.0 207.043854 14179.0 215.069107 17561.0 225.054291 172983.0 228.040894 7789.0 229.049301 7559.0 231.062347 3691.0 232.0681 4094.0 241.047623 3443.0 242.054703 5327.0 243.064743 52378.0 253.049164 103265.0 256.036499 3993.0 271.059509 143247.0 274.046417 68086.0 282.615265 3723.0 287.054596 28290.0 288.0578 27835.0 289.07019 2988275.0 323.400909 3780.0 390.20517 4547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124626 PEPMASS=473.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Marein CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1O INCHI=InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=XGEYXJDOVMEJNG-HTFDPZBKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124626 SCANS=22190 59.042789 2417.0 69.132339 2490.0 69.763687 2811.0 82.87812 2713.0 111.947952 2734.0 118.645737 3018.0 125.858421 2661.0 142.32724 2886.0 157.200745 2595.0 169.067017 2763.0 175.000168 12680.0 185.041916 40636.0 311.051636 217954.0 331.039856 2938.0 337.05246 22842.0 355.065125 3502.0 425.03949 3641.0 473.10495 1137569.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124627 PEPMASS=579.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 INCHIAUX=HXTFHSYLYXVTHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124627 SCANS=22191 54.67947 4021.0 57.03413 3864.0 59.971981 3875.0 63.02359 126717.0 65.002892 464601.0 67.018494 5582.0 68.997887 8948.0 70.037277 3465.0 71.013527 21289.0 73.977127 6180.0 74.436928 3683.0 79.018883 6434.0 81.034538 7790.0 83.01371 330760.0 87.008621 4102.0 89.991318 3679.0 91.018898 16795.0 93.027847 9307.0 93.034531 269971.0 95.013741 8139.0 97.029419 22444.0 100.473999 4223.0 103.018738 6997.0 105.034569 5973.0 107.01387 864158.0 108.021713 18331.0 108.993088 6552.0 109.029732 19433.0 113.798264 3927.0 117.034843 26071.0 118.694183 4296.0 119.050201 2033065.0 121.029427 42309.0 123.009148 14163.0 123.045067 5394.0 124.017258 5312.0 125.024338 87146.0 131.013657 71285.0 133.029633 22773.0 135.008636 24290.0 136.016449 7337.0 137.024353 49212.0 139.040298 4489.0 143.05014 52209.0 145.02948 102398.0 147.045746 4273.0 149.024628 24574.0 151.003616 2392701.0 152.011108 5468.0 156.058289 7279.0 157.06604 8358.0 158.021332 4767.0 159.0448 5890.0 160.603867 3965.0 161.024963 15625.0 161.060699 88800.0 163.001816 4365.0 164.011642 9522.0 165.01918 165079.0 169.014114 91616.0 175.003616 154255.0 177.01918 180382.0 179.03479 14655.0 183.080582 8991.0 184.053329 6350.0 185.060654 131455.0 185.078262 7699.0 187.039917 178601.0 189.019669 37272.0 189.056046 5631.0 193.013916 47451.0 196.002197 5522.0 199.076172 22627.0 203.071213 22562.0 205.015076 4562.0 208.447617 18118.0 209.060745 4901.0 217.015823 5525.0 227.071198 148591.0 229.050583 47373.0 241.051086 9026.0 253.050125 7137.0 269.047943 4126.0 271.061249 4736717.0 295.060913 160615.0 313.071564 114854.0 325.072174 7412.0 337.072845 6915.0 459.115082 49484.0 566.883179 4485.0 579.171997 612124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124628 PEPMASS=581.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 INCHIAUX=HXTFHSYLYXVTHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124628 SCANS=22192 50.00988 3622.0 57.034019 39966.0 57.28931 2865.0 66.571411 3261.0 67.018387 6333.0 69.033913 34890.0 71.04953 243846.0 73.02903 3208.0 75.044441 7322.0 83.049316 6814.0 85.028633 278286.0 91.054489 4510.0 97.02877 5073.0 107.049103 6901.0 109.028923 3526.0 111.044182 6495.0 119.049118 14691.0 121.028252 4192.0 123.044006 6328.0 127.038544 3657.0 129.054565 66923.0 129.064301 4260.0 135.043762 22995.0 147.043915 117105.0 147.064056 21130.0 151.039963 4564.0 153.018173 276947.0 165.01825 27234.0 171.028656 64261.0 177.017838 10860.0 179.034119 5769.0 183.029388 20872.0 191.033707 26770.0 195.02887 94773.0 203.033783 7450.0 207.511185 17674.0 217.050323 3585.0 219.0289 27950.0 222.289246 3355.0 231.029327 4302.0 245.04451 26078.0 263.055298 23796.0 273.075378 374267.0 281.065582 11106.0 285.07547 12135.0 297.07605 5443.0 315.085907 42317.0 339.085754 31108.0 365.101624 12193.0 369.098175 4231.0 381.100098 3676.0 383.112885 46908.0 401.124115 16734.0 417.118073 7011.0 419.133667 14629.0 435.126068 11119.0 435.19046 3605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124629 PEPMASS=603.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 INCHIAUX=HXTFHSYLYXVTHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124629 SCANS=22193 66.197456 3001.0 67.692413 3788.0 69.053963 2918.0 69.772911 2884.0 73.799393 3332.0 80.440491 2631.0 84.09964 3314.0 175.000076 4596.0 218.493393 3295.0 295.057465 19736.0 331.099609 94248.0 337.052826 7515.0 457.110016 7280.0 483.11026 21088.0 603.167969 3725334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124630 PEPMASS=625.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 INCHIAUX=HXTFHSYLYXVTHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124630 SCANS=22194 65.00293 5309.0 67.24427 2930.0 81.745102 2785.0 92.399643 3838.0 92.540878 3031.0 93.034401 5474.0 107.013657 19564.0 119.050133 49591.0 151.00354 65817.0 157.456146 2637.0 208.510544 11657.0 237.207626 2994.0 264.515778 2940.0 271.026886 4083.0 271.060822 98505.0 551.816345 2846.0 579.171143 74828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124631 PEPMASS=343.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+)-Usnic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C INCHI=InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m0/s1 INCHIAUX=CUCUKLJLRRAKFN-MCEAHNFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124631 SCANS=22195 73.964951 2797.0 75.928833 2422.0 83.013733 445467.0 91.976997 2549.0 92.394173 3744.0 95.050217 5888.0 131.049652 2954.0 133.065903 3232.0 136.234589 2927.0 138.910599 5342.0 138.927933 2750.0 145.065735 9864.0 156.921127 13912.0 157.99762 2920.0 159.04538 3801.0 171.045837 4643.0 185.06044 3533.0 187.04071 2972.0 187.076401 11045.0 189.055496 42011.0 203.072113 16225.0 206.897919 15262.0 213.055695 16909.0 215.035049 46485.0 217.050934 4752.0 228.081635 2886.0 229.050522 29009.0 231.066162 274632.0 241.050827 13256.0 255.067108 22745.0 257.045837 35588.0 257.07489 4147.0 259.061127 122427.0 267.016235 3298.0 269.045105 29034.0 271.062653 2850.0 274.884674 9282.0 275.169373 14395.0 284.070526 4117.0 285.040894 20258.0 286.047913 15117.0 299.091553 24573.0 300.06369 4288.0 301.071381 9722.0 313.035583 321098.0 327.051575 11074.0 328.012573 2700.0 328.059113 330241.0 343.08252 648750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124632 PEPMASS=345.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-Usnic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C INCHI=InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,11,22-23H,1-4H3/t11?,18-/m0/s1 INCHIAUX=CUCUKLJLRRAKFN-MCEAHNFKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124632 SCANS=22196 57.053822 2264.0 71.013 2946.0 78.276489 2690.0 78.688332 2339.0 91.054062 4323.0 113.023643 2293.0 118.659607 2592.0 121.064857 3792.0 125.309433 2560.0 130.654755 2487.0 159.080139 4411.0 164.22818 2648.0 173.058807 2973.0 177.054016 4397.0 187.074768 13408.0 191.069672 16902.0 201.054428 14426.0 205.086105 3627.0 211.074356 3354.0 215.070145 82432.0 219.065018 24604.0 229.085754 3384.0 233.080551 102625.0 234.216782 2243.0 235.074463 4293.0 238.061295 3288.0 239.069275 4675.0 243.064728 25061.0 257.080048 16767.0 261.0755 37699.0 263.068115 5904.0 266.053955 3573.0 267.063477 11872.0 269.044159 4717.0 273.037933 2750.0 281.080505 15763.0 284.065979 5349.0 285.074707 15365.0 291.063568 10298.0 294.052826 4916.0 297.038361 21078.0 299.091217 10870.0 303.085754 40609.0 309.075073 22718.0 312.06369 19011.0 315.04953 31135.0 317.099915 3417.0 327.085724 113065.0 330.073883 35097.0 345.096375 248677.0 345.236359 4278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124633 PEPMASS=259.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-4-phenylbutanoic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(C(CC(=O)O)Cc2ccccc2)CCO1 INCHI=InChI=1S/C17H24O3/c1-17(2)12-14(8-9-20-17)15(11-16(18)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,19) INCHIAUX=YKPUDDGWRMLKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124633 SCANS=22197 50.481232 2490.0 53.038849 2654.0 55.054699 73013.0 57.033798 4319.0 57.070351 75877.0 59.04945 3926.0 59.754341 2543.0 61.527859 2600.0 62.893631 2604.0 65.038902 6184.0 67.05127 3240.0 67.054642 54998.0 69.070267 66011.0 71.049309 3909.0 71.085663 18047.0 73.950241 2826.0 79.054337 6046.0 81.070107 23641.0 83.049263 4700.0 83.085663 29091.0 85.065109 22046.0 91.054359 341148.0 91.265923 2705.0 93.069832 16558.0 95.085564 43761.0 97.064728 3538.0 97.101196 45171.0 99.080437 2871.0 103.054077 15572.0 105.069817 31099.0 107.085274 18402.0 109.101334 69512.0 111.080322 15927.0 113.096046 5268.0 115.054298 32710.0 117.060913 5473.0 117.069794 132820.0 119.085381 4318.0 121.101753 3567.0 123.079803 3066.0 125.096161 3709.0 128.061996 72804.0 129.069809 502139.0 131.048584 5626.0 131.077011 2571.0 131.085709 42325.0 133.064407 15563.0 135.080093 20918.0 137.095917 3322.0 141.069824 137872.0 141.983887 2584.0 142.077591 16306.0 143.085526 353144.0 144.056992 17659.0 145.064743 199135.0 145.100662 22314.0 149.095764 6540.0 150.103806 6815.0 152.061981 35903.0 153.069809 26824.0 154.077011 3889.0 155.060471 9547.0 155.085388 56512.0 157.064743 389542.0 157.100998 178585.0 158.095566 2806.0 159.080307 12140.0 165.069565 54392.0 166.077606 59839.0 167.085434 478266.0 168.09314 3259.0 169.10112 26003.0 171.080551 38352.0 171.11644 25097.0 173.096512 10060.0 175.075378 29186.0 179.08519 14014.0 180.093491 6638.0 181.101135 118721.0 183.116547 26817.0 185.095993 127927.0 187.111252 14935.0 189.09082 11838.0 193.100754 4383.0 195.117264 33892.0 197.132263 36610.0 199.114182 23758.0 199.14798 118080.0 203.106018 24860.0 213.126846 10411.0 213.163162 9166.0 215.142883 166572.0 217.121353 5355.0 217.158264 10096.0 223.148132 110983.0 241.158432 233191.0 259.168976 136949.0 259.199738 5972.0 268.925415 2746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124634 PEPMASS=275.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-4-phenylbutanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(C(CC(=O)O)Cc2ccccc2)CCO1 INCHI=InChI=1S/C17H24O3/c1-17(2)12-14(8-9-20-17)15(11-16(18)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,19) INCHIAUX=YKPUDDGWRMLKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124634 SCANS=22198 55.168709 2223.0 59.013451 77420.0 68.995453 68905.0 73.965477 3835.0 82.410156 3473.0 89.811729 3064.0 91.055206 31098.0 92.394989 2692.0 92.995743 515985.0 93.034607 5321.0 97.758072 2485.0 104.302094 3114.0 108.990578 19796.0 118.901176 2831.0 130.992493 269786.0 135.044983 6362.0 136.233124 3120.0 142.992416 20537.0 156.922165 2856.0 158.987503 389619.0 174.982269 51723.0 179.524887 3589.0 180.989502 16894.0 183.102097 5415.0 206.897476 5109.0 208.984421 49261.0 246.982224 2970.0 254.985977 32498.0 273.975098 2841.0 274.975952 672859.0 275.165344 1669955.0 409.017029 2758.0 463.529694 2762.0 577.144287 3223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124635 PEPMASS=277.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-4-phenylbutanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(C(CC(=O)O)Cc2ccccc2)CCO1 INCHI=InChI=1S/C17H24O3/c1-17(2)12-14(8-9-20-17)15(11-16(18)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,19) INCHIAUX=YKPUDDGWRMLKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124635 SCANS=22199 55.05479 18755.0 57.070278 16048.0 67.054581 12103.0 69.070137 18859.0 72.666939 2167.0 81.069832 3143.0 83.085587 3294.0 85.064842 4021.0 85.948196 2242.0 91.054367 116951.0 95.085358 10719.0 97.101212 11655.0 103.054253 2453.0 105.069817 9294.0 107.084862 2407.0 109.100952 10596.0 115.054176 5531.0 115.111679 2710.0 117.069649 23296.0 119.085442 2744.0 128.06189 19484.0 129.069794 81431.0 131.049133 2127.0 131.08519 12580.0 141.069763 27760.0 143.085449 73937.0 145.064926 35935.0 145.101685 4206.0 152.062286 3988.0 153.069687 5338.0 155.08548 8630.0 157.064651 70658.0 157.101089 30430.0 165.069702 11572.0 166.077927 9541.0 167.085312 97259.0 171.080505 9267.0 181.100891 22081.0 183.115891 3742.0 185.096054 24594.0 195.116211 4645.0 197.132324 3645.0 199.147308 19057.0 215.142853 23416.0 217.15892 43626.0 223.14827 27743.0 241.158356 51343.0 259.168488 40495.0 277.140839 3764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124636 PEPMASS=321.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(2,2-dimethyl(2H-3,4,5,6-tetrahydropyran-4-yl))-4-phenylbutanoic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CC(C(CC(=O)O)Cc2ccccc2)CCO1 INCHI=InChI=1S/C17H24O3/c1-17(2)12-14(8-9-20-17)15(11-16(18)19)10-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,18,19) INCHIAUX=YKPUDDGWRMLKKI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124636 SCANS=22200 58.813301 2611.0 68.553123 2150.0 74.204727 2493.0 82.413933 2286.0 92.995972 14836.0 111.618393 2308.0 116.928543 8907.0 121.60466 2662.0 135.165909 2176.0 156.143661 2354.0 204.989914 9207.0 254.986023 25477.0 275.165497 25244.0 320.976196 34628.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124637 PEPMASS=269.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1O INCHI=InChI=1S/C16H12O4/c1-19-16-9-15-11(7-13(16)18)12(17)8-14(20-15)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=AEVRENPSCMLALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124637 SCANS=22201 51.96312 2763.0 54.09988 2875.0 65.759987 3151.0 68.901367 2974.0 89.025337 2711.0 102.046806 5545.0 103.054466 3724.0 104.279678 3801.0 105.033546 98422.0 105.041557 3352.0 107.013344 14348.0 119.876991 3260.0 121.028511 7465.0 124.015533 32358.0 129.033203 23028.0 147.0439 3631.0 152.010971 3625.0 153.069839 4358.0 160.051453 27411.0 167.033768 27162.0 169.064835 3063.0 170.073776 12954.0 181.063858 21500.0 185.043518 4267.0 197.058914 23050.0 198.067993 41930.0 201.054031 3613.0 204.162216 3196.0 209.05983 41999.0 210.066818 3843.0 213.053894 13709.0 213.091354 5617.0 223.076675 5406.0 225.054291 16775.0 226.062271 613131.0 237.055496 24798.0 238.062408 103117.0 239.069962 13537.0 241.046707 7390.0 241.085205 11533.0 254.057129 3384846.0 268.075317 4601.0 269.080505 6256159.0 495.29953 3791.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124638 PEPMASS=291.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1O INCHI=InChI=1S/C16H12O4/c1-19-16-9-15-11(7-13(16)18)12(17)8-14(20-15)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=AEVRENPSCMLALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124638 SCANS=22202 50.615139 2214.0 55.212219 1842.0 56.380219 2169.0 65.91452 2134.0 74.310341 2039.0 79.981583 2170.0 82.431351 2055.0 83.35453 2270.0 89.649803 2353.0 92.368317 2669.0 99.692513 2700.0 117.981529 2063.0 134.661652 2176.0 146.523117 2074.0 148.935226 2076.0 150.306412 2045.0 168.773331 2464.0 174.9478 2269.0 291.062469 109235.0 291.118286 3451.0 291.155396 15610.0 291.190979 4005.0 309.074432 3651.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124639 PEPMASS=267.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1O INCHI=InChI=1S/C16H12O4/c1-19-16-9-15-11(7-13(16)18)12(17)8-14(20-15)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=AEVRENPSCMLALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124639 SCANS=22203 53.496189 1968.0 58.566231 2197.0 62.55479 2375.0 66.093292 2178.0 73.962051 3474.0 92.386993 3532.0 102.177238 2401.0 119.013908 3661.0 180.05838 142292.0 181.819275 2338.0 195.044968 5377.0 208.4095 5264.0 223.039978 3384.0 224.048126 245597.0 252.043167 507030.0 267.06665 402689.0 267.100739 5890.0 505.291473 2681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124640 PEPMASS=133.03 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxy-7-methoxyflavone CollisionEnergy:205060 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2oc(-c3ccccc3)cc(=O)c2cc1O INCHI=InChI=1S/C16H12O4/c1-19-16-9-15-11(7-13(16)18)12(17)8-14(20-15)10-5-3-2-4-6-10/h2-9,18H,1H3 INCHIAUX=AEVRENPSCMLALQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124640 SCANS=22204 56.721699 1851.0 60.904419 1709.0 65.933342 1618.0 132.868134 42376.0 133.029724 3363.0 155.223999 1965.0 216.376419 1976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124641 PEPMASS=459.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl 2-fluorobenzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3F)ccc2c1=O INCHI=InChI=1S/C24H14F4O5/c1-31-18-9-5-3-7-15(18)20-21(29)16-11-10-13(12-19(16)33-22(20)24(26,27)28)32-23(30)14-6-2-4-8-17(14)25/h2-12H,1H3 INCHIAUX=FRAIGNAVKGLKTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124641 SCANS=22205 50.015591 34822.0 53.002769 4542.0 55.018421 3201.0 61.643341 3002.0 62.892109 3132.0 63.464909 3124.0 65.038971 5311.0 66.741989 4078.0 71.025291 6220.0 71.029549 123439.0 73.00869 6906.0 74.015488 18911.0 75.023247 117688.0 79.018143 42831.0 79.603943 3827.0 88.463242 3492.0 92.375488 3544.0 93.033577 7403.0 95.029213 44103.0 99.024048 13948.0 104.283279 4203.0 113.039742 73592.0 121.03936 5439.0 122.670967 5812.0 123.024078 6177191.0 123.378922 6008.0 141.034332 5431.0 185.392151 3569.0 223.413986 4352.0 234.666534 3750.0 258.88327 3433.0 281.893158 3435.0 309.36969 4067.0 311.054077 3126.0 439.077423 3513.0 459.084503 2674365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124642 PEPMASS=481.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl 2-fluorobenzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3F)ccc2c1=O INCHI=InChI=1S/C24H14F4O5/c1-31-18-9-5-3-7-15(18)20-21(29)16-11-10-13(12-19(16)33-22(20)24(26,27)28)32-23(30)14-6-2-4-8-17(14)25/h2-12H,1H3 INCHIAUX=FRAIGNAVKGLKTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124642 SCANS=22206 93.197746 2477.0 104.284782 3307.0 118.881073 2654.0 119.803581 2358.0 121.602226 2540.0 150.211685 2371.0 266.967743 2663.0 311.293945 2566.0 357.257904 2826.0 481.066742 181078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124643 PEPMASS=496.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(2-chloro-4-nitrophenyl)amino]ethyl}-5-hydroxy-2-methylbe nzo[g]indole-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClN3O6/c1-15-23(25(31)35-12-11-34-2)19-14-22(30)17-5-3-4-6-18(17)24(19)28(15)10-9-27-21-8-7-16(29(32)33)13-20(21)26/h3-8,13-14,27,30H,9-12H2,1-2H3 INCHIAUX=BXVBOZPSQUYZTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124643 SCANS=22207 65.051071 3376.0 74.698738 2298.0 85.173271 2509.0 92.395058 4232.0 99.358429 2731.0 104.301689 3762.0 113.823151 3125.0 117.978127 2694.0 135.020065 4606.0 166.066528 4753.0 167.049805 10991.0 168.046112 3150.0 170.996582 40491.0 171.128937 2685.0 172.040482 13134.0 181.05336 3787.0 184.077393 4262.0 185.42482 3264.0 192.046371 4301.0 194.061142 184610.0 195.068787 37085.0 196.076767 146900.0 208.078156 3771.0 210.056534 16890.0 212.071869 17605.0 222.056076 309710.0 224.070969 12717.0 238.051025 18883.0 239.058578 5875.0 240.066422 21152.0 266.081787 3611.0 269.986664 2738.0 297.100311 59044.0 298.108337 682148.0 338.989929 2707.0 384.095184 3911.0 387.990723 2891.0 496.128082 259824.0 508.249329 3030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124644 PEPMASS=498.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(2-chloro-4-nitrophenyl)amino]ethyl}-5-hydroxy-2-methylbe nzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClN3O6/c1-15-23(25(31)35-12-11-34-2)19-14-22(30)17-5-3-4-6-18(17)24(19)28(15)10-9-27-21-8-7-16(29(32)33)13-20(21)26/h3-8,13-14,27,30H,9-12H2,1-2H3 INCHIAUX=BXVBOZPSQUYZTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124644 SCANS=22208 59.049519 4694.0 59.617859 2793.0 73.953423 2744.0 91.05439 5527.0 104.287773 3707.0 106.065033 50888.0 117.056862 16008.0 118.064911 35128.0 126.229309 2851.0 141.033646 23846.0 141.067398 4026.0 152.026047 55186.0 153.033707 62126.0 167.071915 5327.0 168.080597 28107.0 169.029068 29026.0 182.023193 12245.0 185.023499 914091.0 187.020462 23773.0 196.05484 7216.0 196.075333 241690.0 199.026459 273697.0 201.024048 3876.0 209.080933 4056.0 210.090256 6572.0 211.094055 4109.0 222.091095 4345.0 223.061874 13662.0 223.097504 3230.0 224.070099 952943.0 225.075684 4999.0 238.084854 3474.0 277.821167 3178.0 290.283569 3173.0 313.126801 4197.0 405.079987 2873.0 422.088959 1169543.0 424.024567 3234.0 424.085205 20328.0 440.095245 3683.0 466.113617 11781.0 468.115051 5818.0 498.133728 15136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124645 PEPMASS=520.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(2-chloro-4-nitrophenyl)amino]ethyl}-5-hydroxy-2-methylbe nzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClN3O6/c1-15-23(25(31)35-12-11-34-2)19-14-22(30)17-5-3-4-6-18(17)24(19)28(15)10-9-27-21-8-7-16(29(32)33)13-20(21)26/h3-8,13-14,27,30H,9-12H2,1-2H3 INCHIAUX=BXVBOZPSQUYZTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124645 SCANS=22209 55.157951 2845.0 65.011993 2888.0 69.862556 2736.0 91.532997 2914.0 92.373543 3746.0 104.278557 2836.0 140.056442 3279.0 157.965256 3159.0 208.752838 11864.0 520.123352 3786086.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124646 PEPMASS=542.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{2-[(2-chloro-4-nitrophenyl)amino]ethyl}-5-hydroxy-2-methylbe nzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H24ClN3O6/c1-15-23(25(31)35-12-11-34-2)19-14-22(30)17-5-3-4-6-18(17)24(19)28(15)10-9-27-21-8-7-16(29(32)33)13-20(21)26/h3-8,13-14,27,30H,9-12H2,1-2H3 INCHIAUX=BXVBOZPSQUYZTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124646 SCANS=22210 52.838711 2312.0 55.20351 2362.0 59.171139 2376.0 66.751053 2463.0 77.422569 2316.0 82.408943 3075.0 104.299583 3884.0 125.903503 2475.0 157.986084 3181.0 185.19577 2455.0 196.076828 2687.0 207.888763 10662.0 209.284683 2585.0 209.322952 2780.0 212.260864 2675.0 238.050781 2490.0 298.107788 16386.0 373.438995 3057.0 496.129059 5693.0 539.143433 2962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124647 PEPMASS=593.297 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208487 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O INCHI=InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16?,18-,19+,20-,21+,22-,24+,25?,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=PMTSPAGBAFCORP-WTGLOUSHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124647 SCANS=22211 53.973011 2334.0 59.297031 2659.0 71.013313 12452.0 77.490852 2600.0 78.766968 2867.0 81.034264 5844.0 83.049873 6162.0 85.029251 19712.0 104.309807 3395.0 109.029213 4957.0 118.677147 3382.0 121.673691 3064.0 127.039772 18003.0 145.049973 12996.0 158.002991 4199.0 182.327072 3253.0 209.624008 5601.0 323.767761 2958.0 369.206818 4912.0 529.271912 2844.0 547.291382 126127.0 593.294556 27709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124648 PEPMASS=571.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208487 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O INCHI=InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16?,18-,19+,20-,21+,22-,24+,25?,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=PMTSPAGBAFCORP-WTGLOUSHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124648 SCANS=22212 70.604347 3188.0 140.197235 3016.0 226.203918 3161.0 411.212982 36333.0 474.116211 6461.0 571.286804 4809583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124649 PEPMASS=549.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208487 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O INCHI=InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16?,18-,19+,20-,21+,22-,24+,25?,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=PMTSPAGBAFCORP-WTGLOUSHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124649 SCANS=22213 51.01355 2957.0 53.039131 5996.0 54.984699 3249.0 55.018219 6308.0 55.054779 23541.0 55.408649 3166.0 57.033939 84686.0 59.04958 119800.0 60.054298 3138.0 65.038773 3032.0 67.054527 35658.0 69.033836 13427.0 71.013023 4969.0 71.049454 244235.0 75.044296 4184.0 77.059914 14974.0 78.082626 3279.0 79.054413 40000.0 81.033546 4088.0 81.070007 31641.0 83.04924 59914.0 85.028557 677577.0 85.064957 112723.0 87.044121 86007.0 91.054176 53088.0 92.564484 3017.0 93.069946 47947.0 95.049461 11295.0 95.085693 24663.0 97.064728 6811.0 99.044182 70080.0 101.059502 11540.0 105.069817 41115.0 107.048897 6474.0 107.085442 18248.0 109.064987 25695.0 109.101913 3919.0 111.043854 29703.0 113.059952 3465.0 115.075974 3134.0 117.054428 14730.0 117.069878 48655.0 119.085388 43405.0 121.065109 5494.0 121.101028 23177.0 125.059464 97284.0 129.054413 28822.0 129.06955 23873.0 130.469452 3204.0 131.085327 56491.0 133.100739 25218.0 134.114426 3301.0 135.080627 13606.0 135.117325 3897.0 137.059845 5165.0 141.070038 17842.0 142.078232 4709.0 143.072174 7455.0 143.085663 44061.0 145.1008 50365.0 147.11644 21762.0 153.05455 51778.0 155.07045 40632.0 155.085663 29257.0 157.100601 31681.0 159.082138 4085.0 159.116211 27288.0 161.0811 4385.0 161.095551 3560.0 165.070114 3824.0 167.085464 15160.0 169.10083 24892.0 169.115921 4121.0 171.080719 3530.0 171.116272 22610.0 173.096344 3928.0 173.13295 13406.0 177.090866 3228.0 179.084991 6544.0 181.100677 22051.0 183.11644 33172.0 185.131836 22043.0 187.112823 6708.0 187.148087 13770.0 191.086563 4241.0 193.1017 6694.0 195.117233 20087.0 197.096603 4173.0 197.132263 20093.0 199.147369 26820.0 201.128143 5874.0 205.122726 5380.0 207.116913 7171.0 209.132721 17893.0 211.148056 5468.0 213.163651 5858.0 219.115662 6419.0 219.13826 4251.0 221.132431 15439.0 223.148438 17089.0 225.162704 3911.0 233.132507 4730.0 235.148468 12184.0 237.163605 5824.0 247.146652 4429.0 249.162979 6985.0 251.146103 3583.0 265.160583 4690.0 265.193542 6442.0 269.153748 12960.0 275.178558 4698.0 277.160797 3366.0 279.211304 16633.0 283.169189 15451.0 289.195648 7665.0 293.190186 4312.0 307.170441 5046.0 307.205109 42136.0 311.200623 3435.0 317.190125 14374.0 325.179688 5348.0 325.215454 131484.0 325.256256 5918.0 327.231018 5031.0 335.199799 159729.0 341.209747 3404.0 343.227234 19833.0 353.210114 433042.0 371.221039 169798.0 389.231049 25766.0 494.832794 4546.0 536.013672 3876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124650 PEPMASS=583.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208487 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O INCHI=InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16?,18-,19+,20-,21+,22-,24+,25?,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=PMTSPAGBAFCORP-WTGLOUSHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124650 SCANS=22214 51.68158 2275.0 54.50116 3103.0 56.549339 2407.0 73.964912 3664.0 92.39341 3047.0 106.323807 3059.0 146.96106 4735.0 174.956589 9035.0 224.30896 2979.0 237.57254 2736.0 242.942917 3520.0 342.205627 3245.0 514.804016 3040.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124651 PEPMASS=299.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(1H-1,2,3,4-tetraazol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methylene]-3-methy l-1,2-diazolin-5-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)ccc1O INCHI=InChI=1S/C13H12N6O3/c1-7-9(5-8-3-4-10(20)11(6-8)22-2)12(21)19(16-7)13-14-17-18-15-13/h3-6,20H,1-2H3,(H,14,15,17,18)/b9-5+ INCHIAUX=AGHDDYJNUGRNGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124651 SCANS=22215 50.219158 2048.0 61.28175 2616.0 63.091671 2340.0 64.065651 2193.0 90.463753 2104.0 104.422371 2499.0 114.872131 2430.0 130.042511 2744.0 131.050003 3360.0 147.578323 2397.0 158.037033 86480.0 159.045227 60795.0 173.060913 23884.0 187.051682 2774.0 193.239151 2519.0 215.046417 4229.0 216.05452 17960.0 229.062012 9550.0 230.069855 28756.0 231.077576 3988.0 241.049103 9277.0 256.073029 9695.0 298.996613 8944.0 299.089752 112864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124652 PEPMASS=301.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1H-1,2,3,4-tetraazol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methylene]-3-methy l-1,2-diazolin-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)ccc1O INCHI=InChI=1S/C13H12N6O3/c1-7-9(5-8-3-4-10(20)11(6-8)22-2)12(21)19(16-7)13-14-17-18-15-13/h3-6,20H,1-2H3,(H,14,15,17,18)/b9-5+ INCHIAUX=AGHDDYJNUGRNGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124652 SCANS=22216 57.300789 2463.0 66.765327 2679.0 78.046799 16348.0 78.924423 2708.0 86.928337 2663.0 89.038986 4260.0 91.054337 20211.0 103.054314 13031.0 104.062187 44417.0 115.054352 1021191.0 116.062347 11607.0 117.070122 10943.0 128.062027 5753.0 131.049301 70627.0 132.057037 98808.0 143.049301 506727.0 144.057251 36317.0 145.06575 4926.0 149.059906 59423.0 160.051971 303495.0 165.889847 3330.0 171.04422 43850.0 175.07547 2586660.0 175.67543 3573.0 226.893387 3474.0 231.076553 11612.0 235.893295 3022.0 273.098236 153253.0 296.436249 2991.0 301.104034 31167.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124653 PEPMASS=323.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(1H-1,2,3,4-tetraazol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methylene]-3-methy l-1,2-diazolin-5-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)ccc1O INCHI=InChI=1S/C13H12N6O3/c1-7-9(5-8-3-4-10(20)11(6-8)22-2)12(21)19(16-7)13-14-17-18-15-13/h3-6,20H,1-2H3,(H,14,15,17,18)/b9-5+ INCHIAUX=AGHDDYJNUGRNGZ-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124653 SCANS=22217 57.458019 2117.0 73.279778 2388.0 73.563423 2436.0 73.978127 2327.0 125.006859 2869.0 136.255219 2677.0 175.075729 3899.0 197.056534 16660.0 234.761917 2660.0 239.080521 4791.0 253.059448 3474.0 254.066162 483546.0 272.078339 4442.0 280.069611 4818.0 295.087158 14004.0 323.08609 306598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124654 PEPMASS=897.497 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208308 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2 INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42?,43+,44?,45+,47+,48+/m0/s1 INCHIAUX=AZSNMRSAGSSBNP-KFHXLPTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124654 SCANS=22218 67.054466 43768.0 69.033882 43197.0 69.070297 49770.0 73.065109 25007.0 79.054573 25803.0 81.070236 44092.0 82.406616 5760.0 83.085823 5682.0 85.065102 10199.0 87.043953 5649.0 91.054588 17082.0 93.069931 37770.0 95.010567 9118.0 95.049141 33063.0 95.08551 43270.0 97.065063 10064.0 105.070068 9444.0 107.085587 38400.0 109.026039 18982.0 109.062683 33401.0 109.101288 9963.0 113.059799 24005.0 121.101257 31572.0 135.041977 24318.0 135.117035 27882.0 137.056946 7564.0 139.072784 93428.0 151.036987 23420.0 151.073105 47600.0 153.052109 122617.0 153.128616 4750.0 166.160431 3994.0 167.06752 31149.0 183.062347 75253.0 185.079315 17656.0 193.119934 26370.0 231.09964 21277.0 239.088654 5699.0 240.111588 68089.0 281.135986 5007.0 305.173218 5998.0 311.147278 7068.0 315.878418 3903.0 329.207306 38615.0 335.162231 5619.0 353.173126 6918.0 385.197693 5224.0 457.254578 10011.0 753.417725 63066.0 835.494873 15749.0 897.495972 3592660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124655 PEPMASS=919.506 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208308 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2 INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42?,43+,44?,45+,47+,48+/m0/s1 INCHIAUX=AZSNMRSAGSSBNP-KFHXLPTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124655 SCANS=22219 64.437233 4216.0 65.516876 3469.0 73.968224 4065.0 77.704147 4116.0 84.021301 17011.0 85.029251 15921.0 97.120132 3399.0 101.656464 3855.0 104.752602 3709.0 109.721779 4123.0 146.313354 4083.0 157.996506 4610.0 229.107864 46104.0 332.904846 3418.0 531.312744 17211.0 705.862244 4877.0 799.810425 4182.0 837.481384 14612.0 855.490784 15812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124656 PEPMASS=873.501 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208308 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2 INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42?,43+,44?,45+,47+,48+/m0/s1 INCHIAUX=AZSNMRSAGSSBNP-KFHXLPTDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124656 SCANS=22220 65.340057 3533.0 66.752823 3622.0 67.018593 7715.0 69.034363 7733.0 71.561943 3780.0 75.587547 3697.0 81.034409 13507.0 83.050117 8151.0 84.021477 60257.0 85.029427 50992.0 98.145821 3415.0 109.02951 28441.0 111.045357 3888.0 113.097603 8476.0 118.668457 3425.0 118.676666 4239.0 139.264984 3515.0 185.154861 14236.0 185.434723 3789.0 229.108078 100267.0 311.361511 3713.0 333.02951 3513.0 345.155029 4755.0 351.866547 4168.0 485.724915 4080.0 504.744385 4146.0 531.31488 26689.0 567.334595 23217.0 837.481812 16171.0 855.49054 27053.0 873.498718 8379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124657 PEPMASS=352.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)15-10-18(25)23(16-8-3-2-7-14(15)16)11-17(24)22-13-6-4-5-12(20)9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=ZYWNXZKEEMTJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124657 SCANS=22221 58.029381 5644.0 59.013401 36318.0 65.997849 3019.0 72.045273 23410.0 79.64782 3148.0 80.367592 3210.0 90.034866 17862.0 92.050491 20160.0 98.116127 3187.0 104.344887 3804.0 110.041283 435975.0 115.055511 40486.0 116.050743 228206.0 116.057602 4175.0 116.064827 3960.0 118.066521 7290.0 128.050827 861275.0 130.066422 760212.0 130.07489 14427.0 131.037643 13158.0 132.045715 30309.0 141.045914 7722.0 142.030182 24798.0 142.066422 74680.0 143.061737 44367.0 144.045731 869073.0 146.024582 14616.0 146.061356 34500.0 146.400085 3522.0 147.045547 4051.0 147.347427 3324.0 150.036346 5319.0 152.051544 15530.0 156.046188 105073.0 156.069397 146280.0 157.053024 5922.0 158.048447 605046.0 158.061447 567442.0 159.033249 4005.0 160.040573 297711.0 167.061859 41171.0 169.077469 154477.0 171.093063 518172.0 172.040756 141748.0 172.076996 4633.0 173.072189 344796.0 174.056213 54689.0 176.07196 138401.0 182.049149 34758.0 183.056137 5418.0 184.040543 241155.0 185.07225 409887.0 186.056 7604.0 187.087677 64972.0 197.072205 26140.0 201.067261 670648.0 202.051208 203705.0 203.082458 5756.0 209.355835 10024.0 215.082977 115951.0 217.062042 257494.0 228.029922 15120.0 241.062103 257167.0 247.072327 6087.0 259.07193 13152.0 268.631256 4007.0 295.08905 872922.0 339.078369 5747.0 352.110626 1722483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124658 PEPMASS=398.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)15-10-18(25)23(16-8-3-2-7-14(15)16)11-17(24)22-13-6-4-5-12(20)9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=ZYWNXZKEEMTJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124658 SCANS=22222 59.013451 4927.0 71.109123 2673.0 72.045517 3340.0 92.430389 3179.0 99.92588 3593.0 104.345757 3009.0 110.041313 106655.0 115.055267 6270.0 116.050797 38808.0 128.050827 152811.0 129.219421 3171.0 130.066437 160847.0 132.04599 5409.0 142.030518 3939.0 142.06633 18124.0 143.061264 4222.0 144.045761 163779.0 156.04567 17037.0 156.069778 42842.0 158.048569 167509.0 158.061722 135190.0 160.040497 26224.0 169.077271 41049.0 171.093094 165671.0 172.040665 23913.0 173.072159 36337.0 174.056168 10171.0 176.072159 44255.0 182.532837 2775.0 183.272171 3053.0 184.040634 70624.0 185.07222 157903.0 186.056717 4745.0 187.087616 27045.0 197.07222 5825.0 201.046463 5318.0 201.067383 141178.0 202.051071 42411.0 215.083267 13149.0 217.061707 14795.0 241.062592 51044.0 285.789154 2953.0 295.089417 53239.0 352.110718 1060350.0 371.736908 2572.0 390.279083 2752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124659 PEPMASS=354.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)15-10-18(25)23(16-8-3-2-7-14(15)16)11-17(24)22-13-6-4-5-12(20)9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=ZYWNXZKEEMTJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124659 SCANS=22223 55.246109 2168.0 58.02919 27371.0 70.056313 2407.0 101.941658 2331.0 107.214813 2575.0 128.049316 54749.0 130.065094 194742.0 133.052277 20185.0 144.044434 15778.0 144.080704 4277.0 146.060013 99786.0 156.044357 5290.0 158.059906 148182.0 159.091736 11770.0 171.091843 10364.0 187.085907 29969.0 203.059128 2988.0 203.081299 310360.0 215.081299 386999.0 243.076126 668266.0 256.107697 16228.0 274.945465 2869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124660 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C19H16FN3O3/c1-21-19(26)15-10-18(25)23(16-8-3-2-7-14(15)16)11-17(24)22-13-6-4-5-12(20)9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=ZYWNXZKEEMTJGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124660 SCANS=22224 60.03389 2149.0 66.763092 3163.0 78.958603 2195.0 87.770813 2573.0 124.780243 2288.0 130.064301 3742.0 153.282227 2670.0 160.741501 2370.0 190.868149 2598.0 203.080856 4612.0 225.767792 2962.0 297.404236 2189.0 325.704041 3480.0 355.638916 3163.0 376.106201 660684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124661 PEPMASS=456.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ac etamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H18ClN5O3S/c1-12-3-6-14(7-4-12)27-19-18(20(29)24-11-23-19)26-21(27)31-10-17(28)25-15-9-13(22)5-8-16(15)30-2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=DTGXGLVQNXYEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124661 SCANS=22225 60.531349 4527.0 66.734154 3687.0 77.071533 3497.0 104.273849 3634.0 105.069733 7214.0 114.749763 3306.0 118.065201 3280.0 130.065109 23678.0 131.072952 3881.0 135.026245 3818.0 145.075729 14255.0 148.075516 6201.0 150.03746 5603.0 151.304779 3118.0 157.075745 20290.0 158.059677 21159.0 159.067764 4656.0 162.03714 146705.0 164.052109 22038.0 169.076019 6992.0 172.086853 43741.0 174.037552 5073.0 175.032288 21458.0 184.086716 6769.0 185.069305 6219.0 185.095749 4009.0 189.047928 124300.0 190.031982 163382.0 193.042969 67766.0 198.065475 11442.0 202.043457 35024.0 208.41095 13018.0 211.073975 3518.0 212.081665 501776.0 213.089722 50161.0 216.059006 95902.0 217.042923 16052.0 230.038025 274004.0 237.077179 12283.0 238.084366 57226.0 242.286758 3577.0 244.053558 1482719.0 246.71376 3241.0 253.053741 13145.0 256.041046 5544.0 257.048737 130530.0 262.063599 36828.0 271.064301 815735.0 299.059265 2030907.0 456.08606 5025.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124662 PEPMASS=454.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ac etamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H18ClN5O3S/c1-12-3-6-14(7-4-12)27-19-18(20(29)24-11-23-19)26-21(27)31-10-17(28)25-15-9-13(22)5-8-16(15)30-2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=DTGXGLVQNXYEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124662 SCANS=22226 50.61298 2437.0 55.165741 2300.0 57.975269 54386.0 65.014137 68806.0 65.998169 41049.0 66.001534 3333.0 68.014091 3508.0 75.877274 2508.0 77.465942 2706.0 90.04628 2537.0 92.025223 30475.0 92.384079 3867.0 93.009949 3076.0 98.315872 2318.0 104.295776 3177.0 117.768303 2823.0 126.597794 2474.0 136.217316 3281.0 142.006714 18332.0 155.061203 353428.0 156.057343 10587.0 167.986938 3269.0 176.989227 5210.0 179.98616 4722.0 182.071686 22574.0 187.032745 18761.0 192.014755 2812.0 194.001785 5394.0 195.009171 6332.0 197.059494 30616.0 198.06781 11369.0 208.444992 11896.0 208.465607 3174.0 212.966202 3963.0 225.077789 184481.0 227.988205 46994.0 228.024078 16427.0 238.07312 3292.0 255.034256 107252.0 255.062683 4607.0 256.042114 220392.0 257.049835 67302.0 269.05127 5753.0 271.065674 192012.0 271.098206 6312.0 297.04361 6148.0 299.383789 3152.0 348.065643 20393.0 357.052216 2695.0 365.07019 20397.0 380.091858 187575.0 454.073914 59832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124663 PEPMASS=478.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methoxyphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ac etamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Cl)cc1N=C(O)CSc1nc2c(O)ncnc2n1-c1ccc(C)cc1 INCHI=InChI=1S/C21H18ClN5O3S/c1-12-3-6-14(7-4-12)27-19-18(20(29)24-11-23-19)26-21(27)31-10-17(28)25-15-9-13(22)5-8-16(15)30-2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=DTGXGLVQNXYEJC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124663 SCANS=22227 51.39312 2676.0 57.607109 2541.0 93.15416 3062.0 171.028046 10822.0 210.543427 4195.0 237.534485 2624.0 279.030273 43893.0 280.038452 11783.0 294.054016 5513.0 408.567719 2818.0 477.556549 4769.0 478.070526 1421367.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124664 PEPMASS=647.26 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(3-{4-[(3,4-dimethoxyphenyl)carbonylamino]-2-methox yphenoxy}propoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(OCCCOc3ccc(N=C(O)c4ccc(OC)c(OC)c4)cc3OC)c(OC)c2)cc1OC INCHI=InChI=1S/C35H38N2O10/c1-40-26-12-8-22(18-30(26)42-3)34(38)36-24-10-14-28(32(20-24)44-5)46-16-7-17-47-29-15-11-25(21-33(29)45-6)37-35(39)23-9-13-27(41-2)31(19-23)43-4/h8-15,18-21H,7,16-17H2,1-6H3,(H,36,38)(H,37,39) INCHIAUX=NFIHKFSODJJLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124664 SCANS=22228 50.01553 19850.0 51.023399 31217.0 53.0028 4852.0 53.036839 3898.0 53.039131 64593.0 55.018372 24928.0 65.039001 110160.0 65.630814 3530.0 66.046806 291113.0 67.018547 4603.0 67.054466 17920.0 68.025581 13777.0 68.997467 98772.0 69.03392 66904.0 73.973289 4487.0 75.04438 19435.0 77.038803 63877.0 78.046494 30258.0 79.017868 38233.0 79.054527 825921.0 80.025833 5645.0 81.033707 65738.0 81.070168 167210.0 82.041557 54803.0 83.012894 7710.0 83.049316 32223.0 85.028481 24158.0 91.054222 60661.0 92.025787 66700.0 93.033142 9419.0 94.041397 480056.0 95.012489 18608.0 95.042717 7050.0 95.049248 150707.0 97.028214 26419.0 98.036331 111807.0 101.02372 4971.0 104.061707 5239.0 104.314659 4457.0 105.033478 81060.0 105.044884 39832.0 107.012871 37543.0 107.04911 86957.0 109.028427 227349.0 109.064789 452988.0 110.036186 17085.0 111.007607 112036.0 111.043411 6344.0 113.059303 21061.0 115.054573 8544.0 121.028427 111915.0 122.036186 673229.0 124.05191 76850.0 125.05941 7616.0 126.031113 313077.0 135.044022 30692.0 137.023514 33706.0 137.059418 40929.0 139.074707 10465.0 140.047333 8214.0 141.054565 90815.0 149.059204 9457.0 153.054443 17177.0 154.025665 73099.0 155.07019 579284.0 164.070114 36486.0 164.506699 21106.0 165.054565 14475781.0 165.605484 23839.0 166.06163 50765.0 178.049057 7278.0 178.085739 17730.0 206.082016 7335.0 255.042892 4315.0 270.075073 4756.0 271.085022 11085.0 286.106293 31508.0 296.128662 23143.0 326.137909 5921.0 344.149109 106878.0 345.15271 21767.0 465.201691 257959.0 509.189728 39132.0 629.248413 581587.0 647.258972 517414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124665 PEPMASS=691.251 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(3-{4-[(3,4-dimethoxyphenyl)carbonylamino]-2-methox yphenoxy}propoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(OCCCOc3ccc(N=C(O)c4ccc(OC)c(OC)c4)cc3OC)c(OC)c2)cc1OC INCHI=InChI=1S/C35H38N2O10/c1-40-26-12-8-22(18-30(26)42-3)34(38)36-24-10-14-28(32(20-24)44-5)46-16-7-17-47-29-15-11-25(21-33(29)45-6)37-35(39)23-9-13-27(41-2)31(19-23)43-4/h8-15,18-21H,7,16-17H2,1-6H3,(H,36,38)(H,37,39) INCHIAUX=NFIHKFSODJJLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124665 SCANS=22229 50.48727 2813.0 69.034187 12747.0 69.644699 2655.0 81.267441 2925.0 82.431992 3535.0 92.416702 3162.0 97.029137 5049.0 104.330917 3951.0 121.016647 4858.0 122.024689 20940.0 123.008926 43519.0 148.040497 5742.0 149.011581 7019.0 150.019272 6471.0 162.032822 7652.0 167.165649 3181.0 171.973633 3386.0 200.035385 5801.0 212.035049 12765.0 215.05925 30939.0 225.04364 5793.0 227.058746 6594.0 228.029724 74609.0 240.030701 6719.0 242.046326 13440.0 243.053406 50956.0 256.025421 64339.0 258.077423 68145.0 270.040436 5387.0 271.048645 56393.0 286.072418 746365.0 287.08078 12776.0 301.095734 86825.0 302.103027 17110.0 333.96463 3785.0 443.769623 3292.0 645.246887 482417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124666 PEPMASS=669.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(3-{4-[(3,4-dimethoxyphenyl)carbonylamino]-2-methox yphenoxy}propoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(OCCCOc3ccc(N=C(O)c4ccc(OC)c(OC)c4)cc3OC)c(OC)c2)cc1OC INCHI=InChI=1S/C35H38N2O10/c1-40-26-12-8-22(18-30(26)42-3)34(38)36-24-10-14-28(32(20-24)44-5)46-16-7-17-47-29-15-11-25(21-33(29)45-6)37-35(39)23-9-13-27(41-2)31(19-23)43-4/h8-15,18-21H,7,16-17H2,1-6H3,(H,36,38)(H,37,39) INCHIAUX=NFIHKFSODJJLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124666 SCANS=22230 75.571007 3108.0 97.805969 3620.0 107.014473 3313.0 109.084106 3032.0 139.60878 3473.0 142.085678 3201.0 165.054764 17629.0 310.067871 4824.0 322.393036 3513.0 325.092987 4457.0 535.299316 4686.0 669.24176 2548339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124667 PEPMASS=645.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(3,4-dimethoxyphenyl)-N-[4-(3-{4-[(3,4-dimethoxyphenyl)carbonylamino]-2-methox yphenoxy}propoxy)-3-methoxyphenyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)=Nc2ccc(OCCCOc3ccc(N=C(O)c4ccc(OC)c(OC)c4)cc3OC)c(OC)c2)cc1OC INCHI=InChI=1S/C35H38N2O10/c1-40-26-12-8-22(18-30(26)42-3)34(38)36-24-10-14-28(32(20-24)44-5)46-16-7-17-47-29-15-11-25(21-33(29)45-6)37-35(39)23-9-13-27(41-2)31(19-23)43-4/h8-15,18-21H,7,16-17H2,1-6H3,(H,36,38)(H,37,39) INCHIAUX=NFIHKFSODJJLGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124667 SCANS=22231 58.180679 3584.0 67.018723 3962.0 69.034447 71044.0 73.980003 3915.0 94.029999 4759.0 95.013893 33102.0 97.029694 41451.0 102.034782 5321.0 104.327248 3410.0 105.021767 7374.0 108.021889 4431.0 121.016968 16173.0 122.025009 108220.0 123.008904 164526.0 123.04528 6495.0 124.548782 3493.0 135.395691 3776.0 137.048218 4068.0 146.96109 8162.0 148.040833 51131.0 149.011932 38348.0 150.019897 34081.0 162.03212 61711.0 164.035019 3937.0 174.956787 7159.0 177.544312 3941.0 184.040939 6204.0 199.04129 7408.0 200.035187 60279.0 212.035446 88874.0 213.020996 6521.0 213.044266 5573.0 214.029282 8832.0 214.051514 29939.0 215.059082 137083.0 225.043289 22146.0 226.050003 3672.0 227.058563 32215.0 228.029922 414487.0 240.030991 36139.0 241.038406 20137.0 242.046097 88690.0 243.053726 222538.0 244.062408 5803.0 254.046631 7939.0 255.05426 12980.0 256.02536 327027.0 257.035736 6561.0 258.077332 283089.0 264.983032 3748.0 270.041138 49909.0 271.04895 206832.0 272.056915 14083.0 286.072388 2137817.0 287.080688 56537.0 301.095795 1086382.0 302.103333 141108.0 303.038849 4413.0 304.915192 6476.0 316.11972 17400.0 328.120361 5705.0 342.134674 5601.0 343.963593 3993.0 613.216187 5459.0 630.226807 7136.0 645.246826 1062593.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124668 PEPMASS=207.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SINAPIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124668 SCANS=22232 51.023479 15239.0 53.002831 3485.0 53.039162 14010.0 55.01804 9311.0 56.965408 4704.0 63.023392 5058.0 63.46381 2796.0 64.031128 13507.0 65.038933 120123.0 66.046822 3930.0 67.916771 2427.0 77.038872 54805.0 78.046509 10615.0 79.054497 17747.0 80.062263 21748.0 81.033707 4226.0 83.140511 2605.0 84.959938 12527.0 87.956039 4328.0 89.038651 72816.0 90.046379 18035.0 91.054352 1588628.0 93.033493 13639.0 95.048714 3752.0 99.057442 2724.0 103.054123 23720.0 104.025642 5512.0 105.033493 52086.0 107.049057 27444.0 108.056824 29622.0 115.964279 4381.0 117.03334 16939.0 118.041267 140253.0 119.049149 1143844.0 121.028542 46781.0 122.035942 18117.0 122.325394 3098.0 129.033401 31261.0 129.044113 8428.0 131.048935 6223.0 132.020493 154861.0 132.031876 5432.0 132.924423 10325.0 133.028061 29677.0 134.035965 16336.0 135.043823 66420.0 135.58519 3127.0 136.051727 58547.0 145.028503 42989.0 146.036285 48585.0 147.043991 852482.0 149.023254 224678.0 150.030991 28386.0 150.950912 3189.0 157.039658 62763.0 160.015335 16136.0 162.031158 17394.0 163.038788 32704.0 163.962341 3537.0 164.046707 122368.0 165.958527 3332.0 172.968842 3575.0 173.022141 5603.0 173.986328 3700.0 174.03125 37203.0 175.038925 1236982.0 176.045685 3416.0 177.018188 62937.0 178.026093 13227.0 179.070129 95251.0 191.034225 4253.0 192.041534 320108.0 201.944061 4578.0 207.065109 840484.0 207.100189 29763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124669 PEPMASS=225.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SINAPIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124669 SCANS=22233 51.023472 2867.0 51.574879 2910.0 53.03899 6545.0 54.2869 2370.0 55.01828 5717.0 56.965199 4030.0 60.528759 3251.0 60.759048 2801.0 64.031052 3589.0 65.038971 37174.0 66.061974 2555.0 77.038849 26262.0 79.021797 5293.0 79.054497 5210.0 80.062248 5468.0 82.387772 2784.0 84.959709 2904.0 85.950768 2493.0 89.038689 24671.0 91.054367 794311.0 93.033051 4154.0 95.049232 14554.0 103.053978 25961.0 103.949089 2689.0 105.033371 34804.0 107.048859 18622.0 108.056831 10821.0 112.637177 2825.0 117.033661 5223.0 117.858223 2995.0 118.041237 94123.0 119.049156 768033.0 121.028214 23735.0 121.064743 5923.0 122.036293 6296.0 123.044006 13019.0 128.578751 2908.0 129.033493 18456.0 129.042938 2598.0 131.049255 5801.0 132.020538 63448.0 133.028442 27076.0 134.03627 3731.0 135.043839 31167.0 136.051804 32660.0 137.011749 22898.0 137.058533 4828.0 137.853302 2643.0 140.046707 4511.0 145.028671 22476.0 146.036331 33570.0 147.044037 543280.0 149.023361 105341.0 150.030762 10768.0 151.038605 4413.0 153.054398 14727.0 155.022202 3389.0 156.97438 5175.0 157.010452 4613.0 157.039841 46883.0 160.015274 4906.0 162.031082 10312.0 163.038422 20800.0 164.046677 116609.0 165.007095 22269.0 166.065186 30858.0 167.072861 10733.0 173.023056 4069.0 174.031281 29742.0 174.985138 9861.0 175.038956 653283.0 177.018341 58593.0 178.977585 14943.0 179.070282 77892.0 181.085938 5630.0 182.084427 4163.0 183.064667 13800.0 183.0914 23678.0 184.968918 13868.0 192.041611 318709.0 193.048965 4097.0 201.973785 3202.0 201.993561 4779.0 207.06517 1313466.0 215.113968 2820.0 225.042389 10304.0 225.07222 19062.0 225.111618 7434.0 225.13858 43978.0 227.040344 6141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124670 PEPMASS=223.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SINAPIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124670 SCANS=22234 50.679661 2464.0 63.02375 2763.0 64.461777 2854.0 65.0028 14209.0 65.289551 2132.0 67.018517 10245.0 79.0187 2974.0 79.041298 2567.0 82.398483 2809.0 91.018852 3138.0 93.028214 3965.0 93.03447 78024.0 98.986809 2114.0 109.029221 3621.0 119.013313 5260.0 121.029503 128679.0 135.045212 51901.0 136.016891 3440.0 137.024139 3561.0 147.045532 3500.0 149.024353 396470.0 152.011368 55542.0 163.04007 98626.0 163.055389 3132.0 164.047943 139397.0 165.019257 89309.0 167.035065 5584.0 169.050476 24642.0 179.07132 53917.0 180.042938 2474.0 193.01416 406807.0 207.028015 3001.0 208.037613 304268.0 208.829086 4840.0 208.848709 3801.0 223.06102 280486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124671 PEPMASS=507.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=syringetin-3-o-glucoside CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124671 SCANS=22235 50.05167 2338.0 54.73555 2651.0 79.621017 2683.0 82.414238 2413.0 83.012581 2510.0 85.074203 2394.0 91.802292 2516.0 92.397797 2822.0 97.595947 2601.0 140.055359 2873.0 151.003311 5593.0 158.218475 2800.0 202.027374 3651.0 213.019501 10827.0 214.026413 4323.0 215.035309 3158.0 227.034576 3016.0 230.022125 23203.0 241.014557 55572.0 242.022003 145051.0 243.029251 20357.0 257.009949 6294.0 257.044861 3973.0 258.016998 147430.0 258.048096 5481.0 259.024109 3535.0 269.009155 22217.0 270.016998 64988.0 271.024414 18648.0 272.032135 35139.0 273.04071 90894.0 274.012421 4114.0 286.012024 93860.0 287.018951 11634.0 287.05603 29198.0 299.017395 2914.0 300.028381 16000.0 301.03537 95020.0 314.005981 4722.0 315.013489 21038.0 315.053314 11776.0 316.059875 6042.0 318.039093 2869.0 329.030182 55239.0 330.038727 6170.0 344.053925 57862.0 345.062897 33089.0 361.330811 2943.0 387.070618 3015.0 398.665802 2798.0 447.090515 11116.0 507.114258 466967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124672 PEPMASS=531.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=syringetin-3-o-glucoside CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124672 SCANS=22236 63.971249 2645.0 69.033821 4099.0 70.638962 2289.0 71.686813 2607.0 77.90226 2449.0 82.414291 2574.0 85.028847 2532.0 97.339348 2543.0 98.077026 2398.0 185.041885 36314.0 196.070633 2725.0 198.259705 2585.0 208.023987 16981.0 347.756714 3190.0 368.049957 15517.0 369.057587 138547.0 387.412445 2806.0 516.095581 3068.0 531.110779 1043589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124673 PEPMASS=509.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=syringetin-3-o-glucoside CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124673 SCANS=22237 53.0392 4038.0 57.033821 5182.0 57.818989 2938.0 61.028809 15732.0 68.997658 4345.0 69.033928 33453.0 73.028763 3204.0 81.033707 12734.0 85.028664 82732.0 88.450821 2504.0 97.028687 28631.0 102.686867 2601.0 109.028557 4275.0 111.006943 4635.0 121.027977 6776.0 127.038986 11867.0 137.023315 4895.0 139.039017 29316.0 145.050064 4403.0 150.030487 3859.0 153.018295 66280.0 153.054871 30567.0 154.062485 4831.0 165.018448 20636.0 181.049393 11484.0 183.028412 6121.0 207.065002 3186.0 229.048691 10459.0 230.058228 3505.0 231.065323 4790.0 241.049576 6671.0 243.029404 3337.0 244.035995 13137.0 255.028763 3489.0 257.045349 4742.0 258.052063 60781.0 259.060486 20783.0 261.037842 3130.0 269.043274 13919.0 272.031281 4740.0 283.022736 3159.0 284.031036 5890.0 285.039368 16690.0 286.0466 48519.0 287.054565 63367.0 291.08432 4471.0 303.04953 30994.0 304.056793 3290.0 307.316193 3167.0 314.041077 6427.0 315.049408 16619.0 317.029114 6643.0 331.044434 65173.0 332.051453 10626.0 347.075745 561822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124674 PEPMASS=1015.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=syringetin-3-o-glucoside CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O INCHI=InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1 INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124674 SCANS=22238 73.962952 5304.0 210.026169 5989.0 230.020782 7316.0 241.01506 39257.0 242.021851 66946.0 243.028366 7430.0 258.016663 76289.0 269.009552 8020.0 270.015747 40228.0 271.024536 8637.0 272.034424 8918.0 273.040466 93009.0 286.013123 43650.0 287.056274 17961.0 301.035553 66720.0 304.783356 4512.0 315.01413 23514.0 315.052063 16409.0 316.059265 22782.0 329.030487 54623.0 330.039215 9677.0 344.054413 43486.0 345.061859 21681.0 507.114227 490167.0 546.029053 4315.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124675 PEPMASS=423.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-[5-(3,4-dichlorophenyl)(2-furyl)]-2-(2-1,2,3,4-tetrahydroisoquinolylcar bonyl)prop-2-enenitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16Cl2N2O2/c24-20-7-5-16(12-21(20)25)22-8-6-19(29-22)11-18(13-26)23(28)27-10-9-15-3-1-2-4-17(15)14-27/h1-8,11-12H,9-10,14H2/b18-11+ INCHIAUX=HZLGBSNAYIWYER-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124675 SCANS=22239 50.031429 2755.0 52.018589 5783.0 71.438393 3124.0 79.054626 3367.0 80.013298 45119.0 80.543877 2739.0 80.947937 3527.0 82.944923 11803.0 84.983887 4277.0 90.976433 6822.0 91.054108 4397.0 105.069763 47261.0 115.054047 59994.0 117.057068 18369.0 117.069588 34385.0 129.070267 6938.0 130.064651 23860.0 132.080612 271380.0 135.523392 2893.0 140.049561 3731.0 142.064911 60976.0 146.023026 13587.0 153.069443 7421.0 154.273483 2946.0 156.081528 3716.0 159.091599 5120.0 160.075562 79109.0 162.022736 6633.0 164.049194 56688.0 172.95517 138570.0 172.971146 5706.0 174.010117 31750.0 174.024872 4279.0 182.976059 52521.0 184.074936 34900.0 186.022797 3602.0 192.043991 14435.0 198.010315 93073.0 199.01796 86082.0 201.034012 13506.0 202.017975 21667.0 206.976013 139753.0 207.971069 62082.0 208.991379 24253.0 210.971512 3245.0 211.016754 4338.0 211.086182 241104.0 217.02829 14749.0 224.986496 36124.0 226.005951 7147.0 227.012802 670602.0 229.028931 6482.0 233.986755 1162986.0 234.970505 17703.0 236.985992 5238.0 239.08287 3641.0 248.98671 15464.0 255.007523 18379.0 261.981506 109302.0 263.997162 93310.0 264.981171 6512.0 289.97641 1364767.0 291.992157 26290.0 295.425659 3220.0 327.032562 27079.0 356.060181 3677.0 395.072357 5057.0 423.065125 884236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124676 PEPMASS=445.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-[5-(3,4-dichlorophenyl)(2-furyl)]-2-(2-1,2,3,4-tetrahydroisoquinolylcar bonyl)prop-2-enenitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCc2ccccc2C1 INCHI=InChI=1S/C23H16Cl2N2O2/c24-20-7-5-16(12-21(20)25)22-8-6-19(29-22)11-18(13-26)23(28)27-10-9-15-3-1-2-4-17(15)14-27/h1-8,11-12H,9-10,14H2/b18-11+ INCHIAUX=HZLGBSNAYIWYER-WOJGMQOQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124676 SCANS=22240 66.764389 2424.0 73.951263 2881.0 82.395897 2829.0 90.976799 5031.0 105.236389 2389.0 135.116974 2419.0 155.938751 2529.0 157.966522 2907.0 217.69664 2632.0 262.881653 2751.0 445.047272 213841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124677 PEPMASS=377.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=estradiol benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2O INCHI=InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 INCHIAUX=UYIFTLBWAOGQBI-BZDYCCQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124677 SCANS=22241 50.015491 27183.0 51.023392 57211.0 53.002491 3579.0 53.039051 217300.0 55.018299 12250.0 67.05468 27279.0 71.0494 3572.0 73.943237 3300.0 77.038712 52000.0 79.05468 22384.0 81.033684 66916.0 81.07016 21748.0 82.38868 4174.0 91.054359 19718.0 93.069977 53800.0 95.049171 188605.0 95.085503 14957.0 105.033447 6584034.0 107.048897 12472.0 107.085136 25767.0 109.101013 21492.0 118.065262 3534.0 119.085426 5540.0 121.101189 5149.0 133.064484 18643.0 133.10144 4827.0 135.11673 211974.0 145.064453 4650.0 147.080917 3308.0 147.116562 24677.0 149.358505 3379.0 151.038757 50090.0 155.526505 3453.0 157.063507 4578.0 159.080063 30294.0 161.059509 14227.0 171.079361 4215.0 173.058472 4297.0 173.095535 6204.0 183.07962 11906.0 185.058884 14728.0 187.075302 15203.0 199.11116 4483.0 209.095383 4356.0 210.994415 3917.0 211.0746 31067.0 237.089783 17597.0 251.106644 7453.0 253.157623 17914.0 255.146896 3440.0 255.173096 35142.0 263.106506 27400.0 277.121674 14646.0 299.163971 115281.0 359.199646 147973.0 371.521088 3568.0 377.210022 706747.0 402.81134 3115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124678 PEPMASS=359.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=estradiol benzoate CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2O INCHI=InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 INCHIAUX=UYIFTLBWAOGQBI-BZDYCCQFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124678 SCANS=22242 50.015579 3295.0 50.72681 3202.0 51.023361 21641.0 53.039082 179903.0 55.018318 5695.0 55.428719 2819.0 57.602489 2796.0 61.39819 2609.0 66.491577 2683.0 67.05455 44283.0 77.038696 23509.0 79.054527 18700.0 81.03363 22027.0 81.069946 21343.0 91.054398 10695.0 91.297333 2850.0 93.069847 27696.0 93.714233 2964.0 95.04924 60950.0 95.085564 85918.0 105.033463 2691676.0 107.085541 21151.0 109.101128 63535.0 118.633507 2991.0 119.086143 3620.0 135.116638 106260.0 147.117096 29063.0 157.06485 3991.0 203.070786 19425.0 208.538666 8589.0 211.074844 10963.0 216.825302 2597.0 237.090561 142473.0 249.090317 14647.0 251.10643 36148.0 253.15741 3165.0 258.321259 2775.0 263.106323 300573.0 265.121826 18636.0 277.121613 16490.0 303.136505 5719.0 349.477783 2631.0 359.200165 316556.0 359.249664 13571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124679 PEPMASS=215.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+)-6-Aminopenicillanic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N)C(=O)N2C1C(=O)O INCHI=InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3?,4-,6?/m0/s1 INCHIAUX=NGHVIOIJCVXTGV-ZSGNRXJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124679 SCANS=22243 54.024841 2137.0 60.154621 2153.0 63.962349 2626.0 75.349564 1922.0 82.017143 163409.0 83.024986 29050.0 87.027313 111120.0 91.771294 2048.0 92.374161 2271.0 97.04084 12417.0 131.017334 114605.0 136.16069 2546.0 137.072083 395689.0 141.030472 3143.0 144.009201 8960.0 170.832611 2344.0 181.061859 30890.0 208.855515 7797.0 214.927383 13043.0 215.01088 49704.0 215.049454 83401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124680 PEPMASS=433.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(+)-6-Aminopenicillanic acid CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N)C(=O)N2C1C(=O)O INCHI=InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3?,4-,6?/m0/s1 INCHIAUX=NGHVIOIJCVXTGV-ZSGNRXJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124680 SCANS=22244 53.039028 4616.0 55.05476 3936.0 55.814331 2375.0 58.565029 2731.0 58.995571 4362.0 69.045128 39051.0 70.029114 2833.0 70.065567 31548.0 74.006203 6416.0 74.243927 2536.0 82.065224 12778.0 83.04924 3271.0 86.006027 6187.0 87.02652 81337.0 87.055672 2783.0 89.016937 3249.0 97.039589 6439.0 98.023811 22944.0 98.060547 4125.0 100.039009 5165.0 101.05954 6340.0 102.000664 3383.0 104.270416 3758.0 113.016663 29995.0 114.037216 713676.0 115.021797 3871.0 115.050194 55069.0 116.070297 4615.0 124.314934 2989.0 126.037308 71831.0 128.052994 26588.0 128.070358 3620.0 133.076385 3523.0 142.032059 32831.0 143.06366 4940.0 144.047424 11123.0 154.032211 67797.0 160.042633 1123654.0 165.04805 4359.0 167.175293 3135.0 172.042709 12748.0 174.058517 3781.0 186.686493 3017.0 189.069214 54269.0 194.979675 2617.0 200.037521 164072.0 201.070114 2972.0 205.338852 3106.0 211.05278 16499.0 217.063766 6066.0 256.073975 20596.0 257.059052 44823.0 274.085144 102589.0 415.151154 3434.0 433.120422 47300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124681 PEPMASS=431.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(+)-6-Aminopenicillanic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N)C(=O)N2C1C(=O)O INCHI=InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3?,4-,6?/m0/s1 INCHIAUX=NGHVIOIJCVXTGV-ZSGNRXJESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124681 SCANS=22245 50.465012 2104.0 71.127487 2531.0 73.310951 2257.0 74.006538 23781.0 114.038406 9674.0 123.043617 3171.0 126.002121 4394.0 136.201172 2663.0 141.013184 25060.0 142.021347 3907.0 148.044403 5855.0 150.104431 2641.0 171.060608 4582.0 178.098999 16864.0 194.093185 21571.0 212.086792 12297.0 249.171234 8583.0 262.039032 2520.0 272.071442 18671.0 275.151733 25129.0 277.632629 2601.0 309.138855 14755.0 353.129303 4848.0 412.835449 2297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124682 PEPMASS=239.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-oxopentadecanoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC(=O)CCCC(=O)O INCHI=InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-11-14(16)12-10-13-15(17)18/h2-13H2,1H3,(H,17,18) INCHIAUX=RNMOYYIVANEQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124682 SCANS=22246 53.002819 18241.0 53.03912 4664.0 55.018341 10537.0 55.054749 83371.0 55.157021 2656.0 57.070381 410206.0 67.054657 290398.0 67.058006 4940.0 68.634506 2742.0 69.070297 241274.0 71.049553 522582.0 71.085899 168636.0 71.0905 3261.0 79.054581 37601.0 81.07016 312711.0 83.049217 3646.0 83.085823 116955.0 85.06498 27708.0 85.101402 151280.0 85.107224 6017.0 86.282913 2422.0 91.054558 29785.0 92.37439 2762.0 93.07 30792.0 95.085648 371176.0 97.064743 13589.0 97.101196 73448.0 99.080513 5566.0 99.116814 3290.0 105.070023 26497.0 107.085403 21729.0 109.064888 2620.0 109.101196 144255.0 111.080132 4714.0 111.116707 24987.0 113.059372 3061.0 118.649483 3181.0 119.085289 27695.0 121.101311 29924.0 123.080719 6288.0 123.116814 36206.0 125.09655 4438.0 127.075653 2750.0 133.101044 30694.0 135.116989 10767.0 137.096054 10432.0 137.132385 27428.0 139.111816 14396.0 141.091141 3462.0 147.117004 32554.0 151.11142 12301.0 151.147812 5284.0 156.406693 2699.0 161.132156 12524.0 165.127426 5300.0 169.158356 17622.0 175.147629 5119.0 179.142914 4523.0 179.179199 4890.0 203.179306 58796.0 211.205582 1234564.0 221.190292 18979.0 239.200272 36073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124683 PEPMASS=255.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-oxopentadecanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC(=O)CCCC(=O)O INCHI=InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-11-14(16)12-10-13-15(17)18/h2-13H2,1H3,(H,17,18) INCHIAUX=RNMOYYIVANEQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124683 SCANS=22247 56.908821 2092.0 57.034119 87276.0 59.013409 264199.0 64.506691 2551.0 71.013618 37967.0 78.959007 2402.0 87.181053 2409.0 92.384804 3549.0 92.995758 2512.0 93.034599 2738.0 136.211029 2731.0 149.097305 2151.0 155.144104 4043.0 160.84697 9491.0 167.14418 4181.0 183.175583 113307.0 184.029907 2189.0 195.176224 4616.0 199.012512 2300.0 211.206604 3017.0 237.185913 10302.0 254.98642 17793.0 255.197037 581844.0 258.528961 2360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124684 PEPMASS=257.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-oxopentadecanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC(=O)CCCC(=O)O INCHI=InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-11-14(16)12-10-13-15(17)18/h2-13H2,1H3,(H,17,18) INCHIAUX=RNMOYYIVANEQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124684 SCANS=22248 51.43259 2661.0 52.52961 2245.0 53.002522 2713.0 55.05476 53714.0 57.070351 178537.0 67.050751 4164.0 67.054626 119334.0 69.07029 151530.0 71.049538 306773.0 71.08593 100818.0 73.949364 2503.0 79.054329 9779.0 81.070168 197926.0 82.391273 2343.0 83.080673 4596.0 83.085808 98242.0 85.065193 23749.0 85.101387 105104.0 91.054169 12638.0 92.409279 2486.0 93.069817 13025.0 95.085663 256267.0 97.064796 4683.0 97.101227 53673.0 99.080429 10618.0 105.070023 6010.0 107.085213 11966.0 109.09304 4879.0 109.101196 103765.0 111.08004 3116.0 111.116814 26499.0 115.074654 2737.0 119.085861 21269.0 121.100998 18960.0 123.079933 5336.0 123.11692 41236.0 125.095917 4185.0 125.132004 4827.0 129.091751 2559.0 133.101166 25751.0 135.116608 4411.0 136.201462 2412.0 137.096085 14032.0 137.132736 23743.0 139.111755 12196.0 140.068146 5475.0 147.116898 20463.0 148.493332 2767.0 149.133011 3005.0 151.111725 12567.0 151.147995 9300.0 157.121277 3021.0 160.075668 14927.0 161.132339 13500.0 165.126968 17374.0 167.608566 2509.0 168.967255 2583.0 169.158844 15068.0 175.099091 3531.0 175.148529 4158.0 179.143433 2439.0 179.179703 16514.0 203.179459 95226.0 211.205551 629358.0 221.190048 61876.0 229.550461 2329.0 239.200302 315514.0 242.153061 5111.0 242.556046 2437.0 249.708893 2965.0 257.176147 21526.0 272.924896 2700.0 299.255981 4718.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124685 PEPMASS=301.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-oxopentadecanoic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCC(=O)CCCC(=O)O INCHI=InChI=1S/C15H28O3/c1-2-3-4-5-6-7-8-9-11-14(16)12-10-13-15(17)18/h2-13H2,1H3,(H,17,18) INCHIAUX=RNMOYYIVANEQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124685 SCANS=22249 59.013641 16549.0 71.845978 2379.0 92.387749 2969.0 116.054398 2349.0 164.927795 3965.0 167.379044 2188.0 183.17482 9219.0 255.196838 46935.0 280.983734 3383.0 300.99173 19195.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124686 PEPMASS=385.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dehydrocholic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C INCHI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 INCHIAUX=OHXPGWPVLFPUSM-KLRNGDHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124686 SCANS=22250 53.038879 12556.0 55.018082 18884.0 55.05471 35857.0 57.033691 5653.0 57.070129 5513.0 67.050827 4543.0 67.054573 94489.0 69.033958 25328.0 69.070168 34715.0 71.049431 29844.0 73.028481 4883.0 79.054451 98178.0 81.065018 6479.0 81.070084 154623.0 83.049461 45966.0 83.085487 17890.0 85.065033 28552.0 91.04837 6062.0 91.054337 112459.0 93.069923 246873.0 95.048714 17418.0 95.085617 127640.0 97.064934 24655.0 99.044006 46767.0 101.059532 12360.0 105.069847 217215.0 107.048828 7174.0 107.085442 139145.0 109.06469 102503.0 109.101212 41800.0 111.080109 31280.0 115.054123 7627.0 116.061661 4371.0 117.06987 51722.0 119.049057 4530.0 119.059242 3596.0 119.085487 174611.0 119.095093 5730.0 121.055603 5372.0 121.064827 117554.0 121.101212 54804.0 123.08046 44548.0 125.095467 15707.0 128.062271 24337.0 129.069687 52709.0 130.077682 6317.0 131.08548 176368.0 133.06424 13706.0 133.10112 96573.0 135.080383 45802.0 135.117188 5501.0 137.095413 15528.0 139.075607 3662.0 141.069824 33433.0 142.077621 44830.0 143.08548 167370.0 144.092773 14052.0 145.064407 12905.0 145.10112 234213.0 146.072845 3737.0 147.080627 30002.0 147.11673 145530.0 149.095993 48731.0 153.070084 8059.0 154.077408 14761.0 155.085434 147833.0 156.09317 41089.0 157.06427 14223.0 157.101151 205068.0 158.072144 15813.0 158.108917 3966.0 159.080872 45800.0 159.116714 246283.0 161.09613 86668.0 161.131836 32376.0 162.066467 4112.0 163.111328 17038.0 165.069595 32879.0 166.077972 7072.0 167.085495 59829.0 168.093063 59550.0 169.101089 216740.0 170.108368 18426.0 171.080643 27548.0 171.116852 117455.0 172.088135 4681.0 173.095917 60340.0 173.131653 34378.0 175.111603 31830.0 179.084976 34491.0 179.106522 14316.0 180.093277 36744.0 181.100952 97865.0 182.091919 6816.0 182.108749 126402.0 183.079681 15309.0 183.116714 193869.0 184.124374 7379.0 185.095749 41310.0 185.13237 175749.0 187.075409 4870.0 187.111588 36732.0 187.148315 16105.0 189.127045 16510.0 191.085556 7981.0 191.106461 17031.0 192.09288 23442.0 193.101227 62384.0 193.119812 10456.0 194.109406 43947.0 195.116669 285272.0 196.12471 45102.0 197.095917 30404.0 197.132309 466006.0 198.103333 7242.0 198.139374 5762.0 198.62262 4377.0 199.112289 40495.0 199.148026 51516.0 201.126862 15298.0 201.163101 6386.0 203.084534 4535.0 203.105942 5177.0 205.101089 32011.0 205.119904 4698.0 206.109253 52643.0 207.116806 117584.0 208.124283 35905.0 209.094971 14264.0 209.132431 176172.0 210.103394 8606.0 210.139221 6862.0 211.114639 26851.0 211.147919 292335.0 212.154694 4600.0 213.126999 101443.0 213.163666 14001.0 215.142654 37018.0 217.100449 14444.0 217.121902 5311.0 218.108917 21469.0 219.116913 48638.0 220.124084 28485.0 221.13295 119883.0 222.139771 15939.0 223.11171 63709.0 223.14769 70389.0 224.118927 5189.0 225.127396 109852.0 225.153473 5986.0 225.163681 12426.0 227.142563 66351.0 229.15921 28085.0 231.116135 22583.0 231.13887 5423.0 232.124023 32323.0 233.131958 71065.0 234.139893 33214.0 235.115265 9253.0 235.147659 88371.0 236.120331 4061.0 236.154678 7462.0 237.126266 21197.0 237.163803 38631.0 239.114517 5849.0 239.142731 88445.0 241.122009 140017.0 241.153793 11785.0 241.159988 8410.0 243.116226 9142.0 243.138367 86739.0 244.124435 3873.0 245.131546 21761.0 245.155624 6961.0 246.140839 28046.0 246.163651 4223.0 247.14798 88196.0 248.155304 34254.0 249.127472 18499.0 249.163208 81141.0 250.173126 4498.0 251.142593 49971.0 251.179031 77528.0 253.157761 18404.0 253.188843 4728.0 255.137131 23733.0 255.170227 4388.0 257.153778 123284.0 258.139832 17801.0 259.130249 73522.0 260.154114 5771.0 261.163513 67459.0 262.169525 7582.0 263.146698 7454.0 263.178833 100784.0 265.157471 22439.0 265.190521 4693.0 267.13739 21790.0 267.174561 14029.0 269.154327 7967.0 273.164215 72096.0 274.139069 5563.0 274.1716 17719.0 275.143097 5943.0 275.178558 18627.0 276.149872 5908.0 277.160309 12688.0 277.193512 4953.0 279.174011 32654.0 281.15448 5103.0 281.187836 6590.0 283.171997 5312.0 285.185913 5396.0 287.179321 7191.0 288.186279 22686.0 289.158661 8130.0 289.194214 21127.0 291.174194 95249.0 293.15387 7378.0 293.189545 12095.0 293.22406 5941.0 295.167755 19837.0 295.203247 11373.0 297.183685 31568.0 301.19162 4142.0 303.171539 7482.0 303.210022 158552.0 305.187134 5185.0 306.199646 4439.0 307.167358 21820.0 307.205292 42896.0 309.184326 77592.0 313.193756 6866.0 321.220825 456217.0 323.199951 7474.0 325.215179 20926.0 327.195435 15403.0 331.204926 114023.0 339.231384 479699.0 349.215637 572963.0 367.226227 1195820.0 385.236694 782466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124687 PEPMASS=403.248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dehydrocholic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C INCHI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 INCHIAUX=OHXPGWPVLFPUSM-KLRNGDHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124687 SCANS=22251 53.039242 2959.0 55.018341 12972.0 55.054729 18888.0 67.05471 29196.0 69.033882 11237.0 69.070213 15884.0 71.049248 11710.0 79.021217 5081.0 79.05452 33385.0 81.070053 44181.0 83.049332 17225.0 85.064827 13395.0 91.054329 35961.0 93.069923 65003.0 95.049118 5483.0 95.085587 43696.0 97.064857 6684.0 99.044144 35839.0 103.05439 3002.0 105.06266 4939.0 105.06987 65588.0 107.048424 3135.0 107.085533 76993.0 109.064949 34854.0 109.101143 14607.0 111.08036 15697.0 115.054153 3114.0 117.069763 16797.0 118.625542 4043.0 119.077606 3810.0 119.085678 62733.0 121.064743 32629.0 121.101067 22836.0 123.08007 14891.0 125.095581 5692.0 129.069656 15957.0 131.085587 53699.0 133.064392 5491.0 133.101135 32193.0 135.080185 12901.0 139.038879 76920.0 141.069214 5471.0 142.07756 4056.0 143.085831 48931.0 145.065109 3373.0 145.101105 79437.0 147.0802 5845.0 147.103958 3983.0 147.116623 63062.0 149.096207 19846.0 155.085464 42518.0 156.092865 6769.0 157.066208 3150.0 157.100998 60642.0 159.079788 17462.0 159.116714 74107.0 161.096207 40148.0 161.132431 6334.0 163.111038 4575.0 165.069183 3479.0 167.08522 11006.0 168.092896 14703.0 169.101089 70842.0 171.080048 16622.0 171.116928 36885.0 173.096146 27057.0 173.132477 14314.0 175.110962 6484.0 179.085449 5534.0 179.105682 6142.0 180.092941 13649.0 181.049484 23366.0 181.101517 25157.0 182.109589 30006.0 183.116745 61165.0 185.095581 15724.0 185.132339 55580.0 187.111526 12525.0 189.127014 4201.0 192.092819 5091.0 193.101639 23418.0 193.120285 3746.0 194.108597 12905.0 195.116852 96095.0 196.123886 10975.0 197.097626 5161.0 197.132507 144301.0 199.111038 14118.0 199.147583 15877.0 201.127838 3897.0 205.099991 7234.0 206.108383 5628.0 207.116806 36987.0 208.123672 13033.0 209.13208 46311.0 211.111267 15446.0 211.148102 86690.0 212.119431 4177.0 213.12735 31653.0 213.162811 5807.0 215.142349 6941.0 219.116333 18150.0 220.123398 3297.0 221.13298 32322.0 223.110245 13087.0 223.148438 22431.0 224.119019 3821.0 225.127808 31148.0 227.142868 24096.0 229.155807 9615.0 231.11528 5363.0 232.124802 12902.0 233.132172 22111.0 234.140244 5078.0 235.148727 28329.0 237.126984 5222.0 237.163605 16439.0 239.143799 36895.0 241.122375 37873.0 243.138382 25428.0 245.130234 4192.0 245.154449 4920.0 246.140152 4087.0 247.148148 32560.0 248.155579 12585.0 249.12616 3732.0 249.163513 27852.0 251.142792 20037.0 251.179153 28055.0 253.158707 4928.0 257.153809 36832.0 259.134735 15162.0 261.163055 21247.0 263.146423 5966.0 263.179108 36240.0 265.159485 6406.0 267.137299 4000.0 267.175018 3811.0 273.162018 21736.0 275.141296 3308.0 275.177521 3402.0 279.173035 10097.0 281.188629 3104.0 288.184265 4011.0 289.196625 3612.0 291.173248 37144.0 293.188812 4361.0 295.169006 3437.0 295.205017 4276.0 297.186066 5254.0 298.172546 3378.0 303.210114 49149.0 306.196442 3764.0 307.205627 11459.0 309.184418 20327.0 320.76593 3148.0 321.220825 144128.0 323.198486 4168.0 325.214355 3878.0 327.195557 3375.0 331.205139 34431.0 339.23172 283316.0 349.215942 237789.0 367.22641 551502.0 374.047028 4171.0 385.236847 293447.0 403.247406 23839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124688 PEPMASS=401.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dehydrocholic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C INCHI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 INCHIAUX=OHXPGWPVLFPUSM-KLRNGDHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124688 SCANS=22252 52.158909 2480.0 54.609341 2403.0 56.41518 2539.0 57.034069 4592.0 61.562401 2340.0 69.03421 57864.0 71.013329 3368.0 71.049873 33714.0 78.193733 2567.0 80.677017 2365.0 83.050034 3331.0 93.03363 2623.0 94.041023 2394.0 107.050133 10579.0 109.065643 66770.0 120.057892 11332.0 121.06562 33673.0 123.081337 3193.0 133.065506 3154.0 135.081223 6047.0 137.09671 4961.0 146.073059 5877.0 147.081223 56996.0 149.684952 2533.0 152.047546 12750.0 163.013763 2608.0 171.08165 11331.0 187.112335 6127.0 202.636978 2891.0 205.158859 33171.0 208.161057 11029.0 215.143829 116370.0 231.13942 22178.0 233.190948 3017.0 241.122803 10279.0 243.174622 2717.0 247.169189 2790.0 249.149277 157104.0 249.178528 5408.0 253.160828 10065.0 259.169556 3895.0 269.191437 30372.0 271.171082 22701.0 273.150482 4548.0 277.180725 10317.0 287.200623 18336.0 289.179718 9774.0 291.159363 22039.0 295.17041 3585.0 297.150024 5205.0 313.180634 30078.0 314.873871 3625.0 331.191376 74968.0 383.221863 9864.0 401.233154 789876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124689 PEPMASS=447.239 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dehydrocholic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C INCHI=InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 INCHIAUX=OHXPGWPVLFPUSM-KLRNGDHRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124689 SCANS=22253 62.97731 2357.0 69.034233 9937.0 71.049927 4748.0 92.382492 3478.0 92.956581 2442.0 104.291077 3500.0 109.066139 13649.0 118.966293 4761.0 121.065933 4529.0 121.937424 2718.0 136.212418 4148.0 146.961197 87823.0 147.08165 11395.0 174.956131 132705.0 205.15947 3137.0 207.422775 13839.0 207.446671 4707.0 211.915756 2284.0 215.14386 36580.0 231.139496 3363.0 242.943573 63131.0 249.149323 68763.0 269.191071 16060.0 271.17099 13432.0 277.181122 3009.0 287.203918 8265.0 289.183319 3056.0 291.1604 23610.0 310.931915 6140.0 313.181244 18313.0 331.191589 63606.0 383.225922 2916.0 401.23349 344380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124690 PEPMASS=609.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))(4-methylthiophenyl)me thyl]-1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C38H28N2O4S/c1-45-26-21-19-24(20-22-26)31(32-36(42)29-17-10-16-27(34(29)39-37(32)43)23-11-4-2-5-12-23)33-35(41)28-15-8-9-18-30(28)40(38(33)44)25-13-6-3-7-14-25/h2-22,31,41H,1H3,(H2,39,42,43) INCHIAUX=FFMUDKAAAYNVQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124690 SCANS=22254 50.445801 3440.0 58.2705 3414.0 64.977631 32325.0 66.754402 3664.0 77.039459 4705.0 89.03894 14559.0 90.150833 3747.0 92.39312 4489.0 95.048843 4575.0 111.044273 3663.0 116.049492 33139.0 116.062157 5683.0 118.674057 4516.0 121.387741 3836.0 132.044846 4405.0 134.018524 6835.0 144.044128 16469.0 149.041687 24465.0 161.626572 3452.0 162.054733 405528.0 167.073074 8505.0 168.08046 82520.0 170.096329 23697.0 177.036911 37799.0 180.08049 6295.0 195.068405 4582.0 196.0755 1124740.0 200.950882 14996.0 204.078873 4910.0 210.091248 54957.0 219.067368 88979.0 220.075638 15087.0 237.078568 7075.0 238.0858 6719403.0 247.062302 24069.0 248.070557 76912.0 250.085663 5550.0 250.380936 3397.0 269.120575 4419.0 280.108734 4686.0 296.106354 90798.0 304.114624 3598.0 324.101105 222624.0 324.144379 7979.0 325.109131 203276.0 334.064728 4485.0 372.104279 263037.0 485.144043 5772.0 609.17749 4823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124691 PEPMASS=631.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))(4-methylthiophenyl)me thyl]-1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C38H28N2O4S/c1-45-26-21-19-24(20-22-26)31(32-36(42)29-17-10-16-27(34(29)39-37(32)43)23-11-4-2-5-12-23)33-35(41)28-15-8-9-18-30(28)40(38(33)44)25-13-6-3-7-14-25/h2-22,31,41H,1H3,(H2,39,42,43) INCHIAUX=FFMUDKAAAYNVQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124691 SCANS=22255 57.713219 3058.0 116.35231 2975.0 116.907143 2999.0 133.305695 3486.0 171.372421 3229.0 243.943146 2924.0 260.067749 2101829.0 278.079407 14848.0 301.094147 98453.0 353.104614 2991.0 393.281555 3593.0 394.086487 241095.0 435.107574 6666.0 444.48999 3380.0 631.158936 12494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124692 PEPMASS=607.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxy-3-[(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))(4-methylthiophenyl)me thyl]-1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(C(c2c(O)nc3c(-c4ccccc4)cccc3c2O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 INCHI=InChI=1S/C38H28N2O4S/c1-45-26-21-19-24(20-22-26)31(32-36(42)29-17-10-16-27(34(29)39-37(32)43)23-11-4-2-5-12-23)33-35(41)28-15-8-9-18-30(28)40(38(33)44)25-13-6-3-7-14-25/h2-22,31,41H,1H3,(H2,39,42,43) INCHIAUX=FFMUDKAAAYNVQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124692 SCANS=22256 53.201279 3138.0 65.059357 2641.0 69.065514 2528.0 81.879639 3276.0 93.034447 39843.0 94.817032 3587.0 99.768181 3860.0 104.311783 3553.0 116.050507 89520.0 117.034203 6210.0 118.684143 3533.0 142.029465 41226.0 157.394272 3069.0 160.040222 86334.0 192.081985 54498.0 208.076797 4166.0 236.071732 1330450.0 249.610138 3283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124693 PEPMASS=407.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-[(3-nitro-5-phenylthiophenyl)amino]-2H-3,4,5,6-tetrahydropyran-3,4-diol CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cc(NC2CC(O)C(O)CO2)cc(Sc2ccccc2)c1 INCHI=InChI=1S/C17H18N2O5S/c20-15-9-17(24-10-16(15)21)18-11-6-12(19(22)23)8-14(7-11)25-13-4-2-1-3-5-13/h1-8,15-18,20-21H,9-10H2 INCHIAUX=AQFSCHZBYWUHCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124693 SCANS=22257 61.673351 2096.0 66.772423 2855.0 89.400726 2543.0 109.01152 16739.0 119.868553 2403.0 142.282303 2317.0 146.024872 77450.0 165.228882 2327.0 176.004578 5409.0 177.996979 11347.0 210.872787 5338.0 240.049042 25623.0 245.038116 5033.0 249.011749 2451.0 253.044189 134871.0 254.987701 3570.0 271.05484 163969.0 271.781311 2969.0 313.065765 38736.0 342.980194 5336.0 361.086609 10907.0 371.26886 3036.0 406.977264 3413.0 489.072815 2744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124694 PEPMASS=361.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-[(3-nitro-5-phenylthiophenyl)amino]-2H-3,4,5,6-tetrahydropyran-3,4-diol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cc(NC2CC(O)C(O)CO2)cc(Sc2ccccc2)c1 INCHI=InChI=1S/C17H18N2O5S/c20-15-9-17(24-10-16(15)21)18-11-6-12(19(22)23)8-14(7-11)25-13-4-2-1-3-5-13/h1-8,15-18,20-21H,9-10H2 INCHIAUX=AQFSCHZBYWUHCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124694 SCANS=22258 52.781979 2668.0 56.296249 2698.0 65.85778 2930.0 68.995621 3075.0 71.300842 2608.0 76.958237 2591.0 81.021744 3445.0 84.100159 2663.0 90.034668 5795.0 92.995659 3187.0 102.034943 5897.0 104.050331 2624.0 109.011627 294228.0 114.034767 33842.0 118.02993 27951.0 122.007072 4364.0 130.029373 28099.0 134.006699 6820.0 136.267685 3249.0 143.024826 28411.0 144.045578 4780.0 144.58548 2759.0 146.024567 861485.0 148.009888 4031.0 150.001938 14599.0 160.022568 21098.0 161.0177 33510.0 162.001938 23094.0 162.025452 6647.0 163.009125 18917.0 164.017471 17910.0 172.009857 12999.0 176.004593 75017.0 176.020523 3492.0 177.011673 4706.0 177.996506 163033.0 178.033264 5285.0 188.018448 4421.0 189.012985 19401.0 190.020187 42357.0 191.999161 10522.0 193.007584 13778.0 200.005035 13063.0 206.027908 3232.0 207.023331 10992.0 213.534164 5137.0 222.03775 63799.0 223.045914 5192.0 226.034042 20003.0 238.056778 14447.0 239.041214 33738.0 239.064774 4257.0 240.048538 157163.0 245.039459 10965.0 249.050003 3734.0 252.045242 3755.0 253.0439 506862.0 254.064285 4231.0 266.063049 12551.0 267.059387 6469.0 268.044708 2944.0 269.040009 3211.0 271.054504 949570.0 277.045135 3706.0 295.054688 3626.0 313.065247 370814.0 340.982819 3289.0 360.987213 14919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124695 PEPMASS=363.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-[(3-nitro-5-phenylthiophenyl)amino]-2H-3,4,5,6-tetrahydropyran-3,4-diol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1cc(NC2CC(O)C(O)CO2)cc(Sc2ccccc2)c1 INCHI=InChI=1S/C17H18N2O5S/c20-15-9-17(24-10-16(15)21)18-11-6-12(19(22)23)8-14(7-11)25-13-4-2-1-3-5-13/h1-8,15-18,20-21H,9-10H2 INCHIAUX=AQFSCHZBYWUHCK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124695 SCANS=22259 50.909618 2081.0 60.05788 2215.0 61.028919 55127.0 68.875069 2237.0 69.033974 67010.0 71.049492 11809.0 73.028877 32122.0 81.033577 10416.0 81.615479 2307.0 90.976448 3485.0 91.039169 4899.0 99.044243 90281.0 105.033371 3191.0 117.055138 85845.0 118.064827 16255.0 143.072922 2696.0 147.05513 9379.0 148.022079 2722.0 175.049393 3113.0 178.019669 9749.0 184.033905 12114.0 190.54039 2436.0 200.028366 4683.0 212.560242 2542.0 223.044861 2493.0 224.053177 10247.0 225.060089 12323.0 226.068146 11094.0 236.052536 3344.0 237.046707 3448.0 238.067184 11203.0 241.91246 2536.0 245.049286 11611.0 247.052673 11292.0 258.821716 2527.0 259.067535 60230.0 269.05014 2689.0 271.054169 4468.0 273.037354 4642.0 273.069183 97572.0 283.063721 4246.0 285.069672 4429.0 295.066833 3421.0 297.067871 4202.0 319.074005 11361.0 327.080139 18382.0 345.090424 73584.0 363.099609 49486.0 363.213257 9194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124696 PEPMASS=217.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(C(=O)O)C2OC(C)(C)OC12 INCHI=InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1 INCHIAUX=BTFKDZSYIKUCGF-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124696 SCANS=22260 55.01841 114793.0 57.030899 4945.0 57.034119 148743.0 60.552441 2378.0 62.867352 2335.0 68.923897 2156.0 68.997719 2424.0 69.568588 1962.0 71.01355 231735.0 83.013687 168087.0 85.029358 2771.0 92.397827 2856.0 99.008713 23805.0 115.040131 202680.0 116.928459 14174.0 133.050735 2981.0 136.24176 2731.0 159.029953 26158.0 174.252396 2321.0 196.778305 2521.0 199.851715 14187.0 209.235352 4296.0 209.255142 3459.0 216.853958 10438.0 217.071915 355481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124697 PEPMASS=263.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:205060" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(C(=O)O)C2OC(C)(C)OC12 INCHI=InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1 INCHIAUX=BTFKDZSYIKUCGF-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124697 SCANS=22261 56.965309 31894.0 59.04961 56197.0 62.982151 142408.0 70.211983 2236.0 73.028687 5712.0 83.013077 10364.0 83.049393 3533.0 83.982048 2328.0 84.550583 2841.0 84.959778 5818.0 85.028931 2196.0 92.170128 2216.0 101.023216 13249.0 103.013184 2631.0 104.28614 2316.0 104.992203 3192.0 110.974953 2992.0 116.632133 2295.0 123.607094 2308.0 128.992172 15721.0 133.063034 2350.0 136.467957 2303.0 156.980209 19310.0 159.06546 10476.0 161.018784 12730.0 174.991196 49568.0 189.012039 5227.0 193.002029 13158.0 198.00589 4406.0 215.022568 10769.0 224.045059 7608.0 231.052277 3442.0 233.048874 13005.0 244.556915 4206.0 263.049866 1281036.0 281.061737 4410.0 304.075073 2967.0 343.034119 3679.0 361.043182 3410.0 384.069763 2605.0 384.233948 2464.0 532.23407 2474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124698 PEPMASS=263.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(C(=O)O)C2OC(C)(C)OC12 INCHI=InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1 INCHIAUX=BTFKDZSYIKUCGF-BYPJNBLXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124698 SCANS=22262 52.085548 2166.0 55.563499 2270.0 60.548801 2471.0 61.41037 2026.0 90.553703 1800.0 92.397781 2441.0 92.928993 2151.0 100.925957 2370.0 118.67247 2258.0 123.847549 2081.0 130.747055 2460.0 136.237381 2415.0 157.998322 2369.0 158.694992 2040.0 163.664093 2047.0 201.177063 2096.0 217.072433 3200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124699 PEPMASS=184.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Fluoro-dl-phenylalanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1F)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=NYCRCTMDYITATC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124699 SCANS=22263 51.02354 3761.0 55.935108 4408.0 72.299767 3230.0 72.937607 17588.0 82.808968 3811.0 87.754311 3845.0 91.05439 908981.0 97.044968 73818.0 103.054329 8174.0 104.279762 4425.0 109.044731 46515.0 110.368896 3598.0 111.060387 48254.0 117.05732 141791.0 117.065979 7231.0 118.065117 3796378.0 118.648689 4331.0 121.044762 286545.0 125.039787 247730.0 129.044815 19462.0 137.063126 6113.0 137.651031 8068.0 138.071396 14910622.0 138.494171 6379.0 149.040298 29911.0 167.050446 39319.0 184.076721 772908.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124700 PEPMASS=182.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Fluoro-dl-phenylalanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccccc1F)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=NYCRCTMDYITATC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124700 SCANS=22264 52.93409 1875.0 61.987961 2499.0 64.00631 1852.0 72.009277 2583.0 76.754082 1817.0 77.426033 1945.0 87.925491 2627.0 92.38829 2121.0 95.03019 4175.0 100.136848 1994.0 103.920433 3342.0 104.296677 2896.0 106.923988 3869.0 107.050308 20466.0 116.050751 3019.0 118.664772 2244.0 119.050758 3034.0 120.583328 2050.0 121.046043 10851.0 125.942673 2305.0 134.060822 20631.0 160.041138 2350.0 162.056213 15298.0 165.036591 9191.0 181.897491 11529.0 182.064453 2491.0 389.537018 2049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124701 PEPMASS=433.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Genistin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124701 SCANS=22265 60.18087 3300.0 65.039062 3989.0 67.018204 18984.0 68.997482 40367.0 69.03363 6439.0 76.573631 3373.0 85.028358 4167.0 88.785881 2992.0 91.048218 3646.0 91.054382 107748.0 92.379463 3481.0 95.01281 4160.0 103.054047 4125.0 107.049431 5192.0 109.028122 4823.0 111.007492 26731.0 115.053886 3994.0 117.069206 4674.0 119.049156 66322.0 121.028381 28234.0 131.049149 22154.0 131.085571 4618.0 133.028183 16756.0 133.064911 5595.0 135.04425 4759.0 137.023087 13641.0 141.069931 35005.0 145.028351 133995.0 145.064682 22151.0 145.688248 3333.0 147.043854 16684.0 147.079926 13244.0 149.023285 238285.0 150.03064 4627.0 150.733948 3590.0 153.018158 627564.0 159.044067 79245.0 159.080078 19684.0 165.017975 50469.0 169.064499 72997.0 171.028717 3625.0 173.058945 24501.0 175.075485 17120.0 177.054276 4104.0 183.027786 13903.0 183.044434 11479.0 185.059189 13558.0 187.038483 22878.0 187.075302 40036.0 191.034302 3930.0 197.059647 99549.0 200.046783 5155.0 201.054703 16836.0 203.069672 4535.0 211.037796 3860.0 213.055389 4656.0 215.070053 547990.0 225.05365 39698.0 227.069107 7733.0 228.041656 3785.0 229.049118 6413.0 242.058273 4990.0 243.064835 404545.0 253.049179 183026.0 269.90094 4362.0 271.059814 6741579.0 272.223297 5573.0 433.111115 19549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124702 PEPMASS=477.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Genistin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124702 SCANS=22266 63.023499 3642.0 65.002586 4875.0 67.569481 2607.0 67.875282 2766.0 87.757759 2732.0 91.01857 3280.0 92.393257 2879.0 107.013573 13800.0 132.021347 25785.0 133.029175 31768.0 135.008255 18768.0 135.045197 3958.0 151.002991 4099.0 153.018997 5330.0 159.0448 15296.0 169.065079 11113.0 176.010284 4059.0 180.057404 7168.0 181.06543 24528.0 183.044617 13139.0 184.05304 3486.0 195.044434 12706.0 196.052582 15381.0 197.060303 16184.0 199.038651 4654.0 201.055359 21694.0 211.038849 34545.0 212.047668 6264.0 213.055023 5288.0 220.303589 2898.0 223.039719 24593.0 224.04689 42147.0 225.055664 23995.0 226.026489 15882.0 227.034988 4570.0 239.034592 96890.0 240.042282 42952.0 241.050522 6194.0 266.999847 6157.0 267.029724 113734.0 268.037476 880096.0 269.045288 1511511.0 311.054901 16454.0 431.098114 904652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124703 PEPMASS=431.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Genistin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124703 SCANS=22267 53.5186 2930.0 55.35368 2859.0 63.023529 15489.0 65.002769 7479.0 65.405746 2954.0 69.200401 3294.0 69.969856 3247.0 82.415108 3558.0 83.013252 3794.0 88.861603 3375.0 91.01844 19122.0 92.397614 4066.0 104.31012 3564.0 106.681923 2942.0 107.01387 24370.0 112.295914 2806.0 115.505867 3540.0 117.033752 3173.0 119.049294 4522.0 132.021683 162234.0 133.029587 39877.0 134.036667 5803.0 135.008652 55631.0 135.044601 5389.0 151.003387 13199.0 153.019302 22988.0 153.295639 2885.0 154.042267 17042.0 156.059311 3745.0 159.045227 19191.0 167.050354 15933.0 168.057816 4381.0 169.065079 7481.0 171.045105 7076.0 176.011032 7781.0 180.057358 26692.0 181.065475 26318.0 182.03891 4580.0 183.044586 20063.0 184.05307 26193.0 195.044922 55057.0 196.052841 61097.0 197.06015 17813.0 198.031952 13112.0 199.039505 15055.0 200.046432 3531.0 201.055344 18993.0 211.040009 191987.0 212.047485 69065.0 213.055862 5357.0 213.322739 3579.0 223.039963 112590.0 224.047638 129774.0 225.01741 4314.0 225.054855 26544.0 226.027023 77255.0 227.034454 6144.0 230.88913 3480.0 239.034836 462200.0 240.042526 151451.0 241.049652 14564.0 250.026627 5632.0 253.048462 6536.0 267.029724 549450.0 268.037659 1933080.0 269.045349 1102104.0 269.113708 4819.0 281.043854 3656.0 298.618652 3462.0 311.055969 22091.0 431.098175 1881743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124704 PEPMASS=440.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cc(Cl)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-9-14(22)6-5-13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=MOZIEAFAJGWQGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124704 SCANS=22268 112.13813 3103.0 118.065666 4478.0 130.055359 4199.0 130.064804 37643.0 131.072281 3923.0 135.026932 4119.0 136.189682 3862.0 141.882233 3299.0 143.135376 3266.0 145.075546 12820.0 147.067169 6703.0 148.075424 12548.0 150.036911 13019.0 152.025452 3747.0 157.075546 23499.0 158.05983 20675.0 158.083954 5954.0 159.067978 14603.0 162.037003 228615.0 163.044449 4618.0 164.052719 30394.0 169.075958 15378.0 172.086746 65019.0 174.03714 5681.0 175.031677 29138.0 184.086548 22265.0 185.070282 6273.0 185.095032 16822.0 189.047745 189247.0 190.031708 244488.0 193.042816 94735.0 198.06575 18115.0 202.043289 47844.0 207.059692 4212.0 211.07373 12942.0 212.081482 704822.0 213.089111 69475.0 216.058533 124295.0 216.078827 3951.0 217.042709 21352.0 228.05661 3711.0 230.037796 355496.0 237.076797 21867.0 238.084412 67971.0 239.092178 6439.0 244.05336 2026056.0 253.053192 26482.0 256.039276 11657.0 257.048401 154484.0 262.063965 59118.0 271.064117 1071457.0 299.059052 2736178.0 398.043793 3556.0 440.093384 55526.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124705 PEPMASS=438.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cc(Cl)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-9-14(22)6-5-13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=MOZIEAFAJGWQGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124705 SCANS=22269 57.972069 6437.0 57.975121 162172.0 65.013992 168195.0 65.998016 86460.0 68.013489 18165.0 73.467232 3090.0 79.978409 2711.0 82.397057 4014.0 92.025047 89553.0 93.008926 16193.0 95.978127 11290.0 96.986267 21702.0 104.286781 3750.0 118.653397 4057.0 125.356331 3052.0 130.066238 4443.0 131.061157 12229.0 131.508301 2808.0 135.030579 4056.0 155.061127 1014887.0 156.056885 18907.0 162.51709 3026.0 165.02124 5573.0 165.99501 3084.0 176.017273 57740.0 177.024155 3048.0 178.005707 6152.0 179.013916 189644.0 182.071945 49424.0 187.033279 105434.0 197.059082 79202.0 198.067062 39517.0 200.082809 4703.0 208.998596 3154.0 209.018188 10658.0 211.994049 375589.0 213.076447 3489.0 214.044418 35425.0 218.943451 2721.0 223.061676 4811.0 225.077927 623646.0 228.024292 30487.0 230.038986 16894.0 236.070358 18733.0 237.077774 6718.0 241.072891 52141.0 246.03273 3580.0 255.034271 277915.0 256.042175 345131.0 257.050018 517105.0 269.049774 34927.0 271.065613 89302.0 297.044983 58179.0 364.096893 109081.0 395.074585 4205.0 438.079529 567074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124706 PEPMASS=462.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]ace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cc(Cl)ccc3C)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C21H18ClN5O2S/c1-12-3-7-15(8-4-12)27-19-18(20(29)24-11-23-19)26-21(27)30-10-17(28)25-16-9-14(22)6-5-13(16)2/h3-9,11H,10H2,1-2H3,(H,25,28)(H,23,24,29) INCHIAUX=MOZIEAFAJGWQGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124706 SCANS=22270 64.945213 2917.0 66.435829 2533.0 69.621353 3009.0 82.386299 2964.0 84.249924 2575.0 92.366211 3365.0 93.648422 2464.0 113.960358 3108.0 137.752075 2985.0 159.130066 2829.0 185.372421 2627.0 211.554794 2804.0 212.082001 3681.0 249.072922 5323.0 269.04425 2964.0 279.030762 74000.0 280.038361 13508.0 318.080017 2835.0 371.207184 2718.0 435.106476 3800.0 459.509003 2933.0 461.566772 27737.0 462.075104 3108909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124707 PEPMASS=202.946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-bromo-6-methyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1Br INCHI=InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10) INCHIAUX=HEAXNUZNYDEXFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124707 SCANS=22271 77.753769 2509.0 78.918488 340276.0 81.993446 2674.0 94.250809 2684.0 104.316628 2682.0 117.929382 3519.0 149.398376 2583.0 159.940186 97127.0 202.94606 5464877.0 211.876312 4959.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124708 PEPMASS=204.961 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-6-methyl-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1Br INCHI=InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10) INCHIAUX=HEAXNUZNYDEXFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124708 SCANS=22272 54.034309 64535.0 55.93478 16082.0 56.96521 5872.0 69.008751 20138.0 69.045029 3229.0 69.992531 19693.0 72.937607 4430.0 83.036751 4807.0 90.947456 6328.0 98.047302 17799.0 105.934837 3026.0 106.911842 2968.0 106.94902 28891.0 118.949203 11172.0 128.469315 3801.0 128.9505 6034.0 131.944183 241973.0 133.959839 70221.0 136.23053 3264.0 140.966995 3585.0 143.944 10532.0 146.961197 4512.0 149.023575 13503.0 149.959503 3753.0 149.972 40668.0 152.474701 3762.0 158.955078 2782.0 158.977066 25342.0 159.939514 4283.0 161.480286 24682.0 161.954681 472941.0 163.939789 12929.0 170.485016 14858.0 181.95047 5338.0 186.949951 126825.0 187.933884 642823.0 188.947571 4326.0 204.960464 2233556.0 218.185638 2737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124709 PEPMASS=508.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{2-[(4-nitrophenyl)amino]ethyl}benzo[g]ind ole-3-carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25N3O6/c1-16-23(25(30)34-14-13-33-2)21-15-22(29)19-5-3-4-6-20(19)24(21)27(16)12-11-26-17-7-9-18(10-8-17)28(31)32/h3-10,15,26,29H,11-14H2,1-2H3 INCHIAUX=JFTXWGPHDAYKDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124709 SCANS=22273 53.210941 2922.0 104.313271 3284.0 116.705643 2818.0 137.036179 6218.0 180.97226 2716.0 194.061417 51067.0 195.068558 5857.0 196.077194 39768.0 212.072464 3043.0 213.709625 2668.0 222.056183 93089.0 224.072433 3653.0 227.994446 2902.0 238.051697 5138.0 240.067139 5336.0 266.082764 3450.0 297.100952 29421.0 298.108643 248248.0 342.338928 2737.0 462.167328 131790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124710 PEPMASS=464.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{2-[(4-nitrophenyl)amino]ethyl}benzo[g]ind ole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25N3O6/c1-16-23(25(30)34-14-13-33-2)21-15-22(29)19-5-3-4-6-20(19)24(21)27(16)12-11-26-17-7-9-18(10-8-17)28(31)32/h3-10,15,26,29H,11-14H2,1-2H3 INCHIAUX=JFTXWGPHDAYKDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124710 SCANS=22274 80.049583 11597.0 80.792091 3069.0 82.401466 3321.0 91.054283 6273.0 92.382309 3031.0 104.049889 3170.0 104.292107 3046.0 106.065079 33298.0 107.072739 32080.0 112.739563 3000.0 118.065033 158515.0 118.074677 5614.0 119.072891 133172.0 122.892464 3108.0 135.067795 45825.0 137.045944 3378.0 146.625458 3316.0 148.062958 16598.0 151.062668 821487.0 155.05043 3372.0 165.065735 360039.0 167.072586 13690.0 168.080734 32365.0 169.06398 4436.0 181.086868 4788.0 182.094101 3175.0 196.075592 300362.0 208.075546 3312.0 209.08316 12523.0 210.089401 18238.0 222.054092 4437.0 223.060043 5699.0 224.070312 1355733.0 254.080246 5713.0 269.067841 3595.0 270.071991 7306.0 313.124542 4018.0 353.66275 3049.0 388.128448 1382084.0 406.138794 40685.0 432.156952 13139.0 448.18219 4176.0 464.175415 14444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124711 PEPMASS=486.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{2-[(4-nitrophenyl)amino]ethyl}benzo[g]ind ole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25N3O6/c1-16-23(25(30)34-14-13-33-2)21-15-22(29)19-5-3-4-6-20(19)24(21)27(16)12-11-26-17-7-9-18(10-8-17)28(31)32/h3-10,15,26,29H,11-14H2,1-2H3 INCHIAUX=JFTXWGPHDAYKDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124711 SCANS=22275 54.898941 2734.0 69.635567 2782.0 82.40506 2849.0 104.047592 3084.0 112.458687 3321.0 136.227966 3480.0 211.709366 3193.0 486.162781 2435423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124712 PEPMASS=462.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{2-[(4-nitrophenyl)amino]ethyl}benzo[g]ind ole-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H25N3O6/c1-16-23(25(30)34-14-13-33-2)21-15-22(29)19-5-3-4-6-20(19)24(21)27(16)12-11-26-17-7-9-18(10-8-17)28(31)32/h3-10,15,26,29H,11-14H2,1-2H3 INCHIAUX=JFTXWGPHDAYKDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124712 SCANS=22276 66.757469 3154.0 75.044807 12963.0 95.733139 3072.0 107.037567 6916.0 136.240524 3588.0 137.035919 118173.0 141.035141 6220.0 152.983414 3169.0 163.051727 12812.0 166.066162 33496.0 167.050171 33704.0 168.045547 17479.0 168.08165 4432.0 168.148865 3123.0 172.040848 50096.0 181.052383 24622.0 182.061401 15116.0 184.040894 21720.0 184.077377 12544.0 192.045517 17579.0 194.061295 776078.0 195.052185 3490.0 195.069 191868.0 196.07695 571018.0 198.055771 15672.0 208.077164 18487.0 209.047165 5254.0 209.35051 4334.0 209.370163 7397.0 210.056213 66535.0 211.063522 14816.0 212.072052 69849.0 214.4216 3337.0 216.829559 4167.0 220.078247 3334.0 221.048035 23208.0 222.056259 1156598.0 223.063828 42601.0 224.07193 54213.0 226.051056 16294.0 227.058762 3761.0 238.051254 98765.0 239.059479 53687.0 240.066528 69767.0 254.044266 3347.0 266.082214 44947.0 271.049377 5912.0 283.084778 31728.0 296.092743 5623.0 297.044678 5398.0 297.101044 329519.0 298.108734 3041968.0 303.252563 4854.0 311.114441 3784.0 312.125244 11820.0 386.11496 31214.0 462.167419 694632.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124713 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperidin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124713 SCANS=22277 53.644138 3285.0 56.412048 3208.0 65.002739 47333.0 65.229408 3020.0 83.013496 44492.0 95.013184 5340.0 105.015732 3496.0 107.013763 108052.0 108.021561 58587.0 119.050797 3376.0 121.028801 4147.0 121.250427 3255.0 123.009178 14512.0 124.01638 13540.0 124.245789 3404.0 125.024384 62367.0 131.013855 5704.0 133.029022 5081.0 134.037323 207181.0 135.008743 3432.0 135.045135 47938.0 136.016464 66570.0 149.02475 4013.0 149.060913 29556.0 151.003571 326608.0 152.011642 14964.0 158.03714 36353.0 160.015732 5075.0 163.003555 12830.0 164.011337 156433.0 165.018692 8290.0 169.014496 6114.0 171.044296 3984.0 172.052948 7329.0 173.060959 15465.0 174.032059 116234.0 175.003281 38005.0 175.039658 13436.0 176.047592 6645.0 177.01947 22678.0 185.024307 15018.0 186.068344 4775.0 187.039581 20066.0 188.047821 13824.0 191.071762 7431.0 196.001129 377420.0 198.031235 14337.0 199.018814 5058.0 199.03981 130738.0 200.011566 6500.0 200.047638 53260.0 201.019028 116670.0 202.027405 20275.0 213.055801 18763.0 214.06311 28354.0 215.034973 57088.0 215.071289 12782.0 216.042572 23670.0 217.050308 15156.0 218.057022 5115.0 220.001801 8051.0 224.047546 18242.0 225.054031 5814.0 227.034271 38225.0 230.057953 6828.0 233.082672 4737.0 233.207443 4076.0 239.035599 4789.0 240.043472 27042.0 241.050339 59242.0 242.05838 160871.0 257.048615 7393.0 257.081573 43343.0 258.053467 40792.0 264.040955 4001.0 268.037598 31301.0 269.044952 4143.0 282.051361 5593.0 283.061615 15146.0 284.031586 5523.0 285.040649 52865.0 286.047913 135219.0 299.055695 4077.0 301.071442 1872501.0 325.071808 74370.0 327.047791 3553.0 329.077698 4158.0 343.081604 26504.0 355.083282 5135.0 411.864471 3566.0 609.182556 285514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124714 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hesperidin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124714 SCANS=22278 50.568771 2994.0 55.018372 3143.0 57.033939 67941.0 60.247028 2847.0 61.02858 5615.0 66.742653 3559.0 67.01825 22416.0 68.997414 15118.0 69.033813 52450.0 71.049469 372996.0 73.028809 7193.0 75.044151 16833.0 81.033943 11796.0 83.049133 13577.0 85.028572 432981.0 87.04393 5249.0 89.038513 12517.0 91.054657 3856.0 95.048988 5079.0 97.028664 12299.0 107.049133 12392.0 107.267517 3325.0 109.028107 6394.0 111.007423 6189.0 111.043983 20058.0 117.033386 16361.0 119.049026 3679.0 120.034233 3193.0 121.028618 5480.0 123.043541 13808.0 124.560066 3687.0 125.023163 7230.0 125.059837 5186.0 127.03891 5474.0 129.054398 97605.0 135.043915 59410.0 137.059494 19484.0 145.028122 25041.0 147.064316 22889.0 149.059601 30181.0 151.038727 13240.0 151.075104 18339.0 153.018051 508531.0 163.038605 68663.0 165.018265 49407.0 169.362198 3323.0 171.028503 134850.0 171.044693 4889.0 175.0383 3688.0 177.018173 27081.0 177.054413 328708.0 179.033737 50249.0 183.02803 36216.0 191.033798 39996.0 195.028473 195412.0 195.048874 6702.0 201.05452 7793.0 203.033478 20695.0 217.048828 15381.0 219.02861 55950.0 221.043991 6935.0 231.028351 5376.0 232.001236 3308.0 234.177765 3242.0 237.036926 6746.0 245.04425 49520.0 263.054718 58220.0 281.065125 36927.0 285.075226 5029.0 287.050507 4269.0 302.073486 3759.0 303.085632 631432.0 315.085815 21896.0 327.084961 20021.0 345.096039 60301.0 369.096375 73265.0 379.609711 3220.0 395.110626 19964.0 411.104156 5861.0 413.122192 82805.0 429.116302 7239.0 431.131744 27673.0 447.129272 7661.0 449.142181 38659.0 465.13739 20812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124715 PEPMASS=633.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hesperidin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124715 SCANS=22279 55.505852 3455.0 60.735039 3141.0 66.746078 3787.0 82.399834 4138.0 87.120033 2763.0 93.285698 4347.0 107.634247 3257.0 130.953598 3461.0 175.001312 11047.0 209.931595 5660.0 325.068268 16154.0 331.099548 73802.0 337.054016 8130.0 483.112854 15024.0 487.117615 5968.0 633.178162 4270124.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124716 PEPMASS=645.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hesperidin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124716 SCANS=22280 54.083 2674.0 73.97213 3207.0 83.013763 3456.0 92.402313 4313.0 104.311028 2914.0 107.013977 5684.0 125.024193 7160.0 134.037643 12398.0 136.016754 4701.0 146.961578 6053.0 149.061554 6033.0 151.003036 35730.0 158.006638 3378.0 164.012177 13793.0 174.032303 6808.0 174.955597 4255.0 180.536896 3419.0 196.000702 41061.0 199.03981 14169.0 200.046616 3570.0 201.019379 14241.0 214.060394 3110.0 215.036133 4233.0 241.050095 4364.0 242.058472 22091.0 257.082306 11244.0 258.054901 4342.0 268.041718 2852.0 286.04892 21923.0 299.057831 3362.0 301.071259 269438.0 304.91275 5321.0 394.535339 2983.0 473.198975 3090.0 609.182983 98590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124717 PEPMASS=339.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(5-bromo-1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-(2-furylmethyl)c arboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCc2ccco2)c(Br)c(=O)n(C)c1=O INCHI=InChI=1S/C12H12BrN3O4/c1-15-9(8(13)11(18)16(2)12(15)19)10(17)14-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H,14,17) INCHIAUX=BTOOOCAWEJFMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124717 SCANS=22281 57.386311 2078.0 64.786926 2122.0 71.17617 2266.0 73.95092 2990.0 78.918648 240734.0 82.54847 2046.0 85.317879 2109.0 85.825089 2098.0 100.911552 2243.0 118.975861 2586.0 185.937668 2191.0 201.239197 2429.0 209.481964 4207.0 209.504318 3024.0 216.962006 93808.0 260.952362 3312.0 284.797028 2389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124718 PEPMASS=342.008 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(5-bromo-1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-(2-furylmethyl)c arboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCc2ccco2)c(Br)c(=O)n(C)c1=O INCHI=InChI=1S/C12H12BrN3O4/c1-15-9(8(13)11(18)16(2)12(15)19)10(17)14-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H,14,17) INCHIAUX=BTOOOCAWEJFMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124718 SCANS=22282 51.023491 11414.0 53.039059 181176.0 54.034401 3569.0 55.042309 13088.0 58.029202 5404.0 68.050056 3423.0 69.033951 3490.0 72.044678 32801.0 73.942673 2954.0 81.03373 3022054.0 82.028893 29424.0 83.03643 3177.0 92.360313 2779.0 95.060371 18103.0 96.044434 75966.0 97.052383 13375.0 99.044182 3371.0 103.090233 3001.0 104.272163 4036.0 106.912773 5888.0 115.016808 2816.0 119.94471 14879.0 122.006233 2928.0 124.039162 4010.0 131.944107 4189.0 133.959869 361696.0 134.060059 13519.0 134.94368 4370.0 136.063065 4614.0 138.041779 4920.0 145.960159 18886.0 159.939072 423627.0 160.94696 3542.0 161.954727 109893.0 174.986328 19840.0 175.12233 3299.0 176.966095 31930.0 177.065857 4575.0 186.950195 5140.0 191.08255 4426.0 192.076584 3599.0 203.952347 21083.0 204.962402 10674.0 216.960297 62498.0 218.976059 746428.0 220.070587 10871.0 220.95372 4169.0 221.079391 49597.0 234.087372 7190.0 244.955154 100160.0 261.98172 180666.0 262.08197 7046.0 273.981384 75939.0 314.014526 7033.0 342.007721 1567714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124719 PEPMASS=375.971 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(5-bromo-1,3-dimethyl-2,6-dioxo(1,3-dihydropyrimidin-4-yl))-N-(2-furylmethyl)c arboxamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(O)=NCc2ccco2)c(Br)c(=O)n(C)c1=O INCHI=InChI=1S/C12H12BrN3O4/c1-15-9(8(13)11(18)16(2)12(15)19)10(17)14-6-7-4-3-5-20-7/h3-5H,6H2,1-2H3,(H,14,17) INCHIAUX=BTOOOCAWEJFMHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124719 SCANS=22283 52.833469 2695.0 54.193489 2159.0 78.918663 253779.0 82.394783 2034.0 87.383842 2796.0 103.944542 2325.0 128.487457 3050.0 181.897568 3598.0 183.91391 4569.0 216.961914 180052.0 253.522141 2471.0 257.912476 3813.0 260.949402 4495.0 263.461945 2396.0 339.993591 20963.0 376.174286 3348.0 411.857727 2402.0 670.081421 2721.0 732.094666 2640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124720 PEPMASS=236.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(methoxycarbonylamino)-4-phenylbutanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NC(CCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-17-12(16)13-10(11(14)15)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)(H,14,15) INCHIAUX=BAFWWCWWCIJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124720 SCANS=22284 52.018749 3308.0 82.41703 2365.0 87.919456 2807.0 87.925148 61132.0 102.034752 8564.0 102.94883 47684.0 103.920189 137893.0 104.30925 2555.0 104.321251 2404.0 104.928047 15652.0 105.93557 9914.0 117.070702 25021.0 119.04969 9697.0 119.914749 5150.0 123.946259 20894.0 128.050507 26189.0 130.066071 48324.0 144.044983 3042.0 146.938339 33998.0 161.060608 66958.0 190.928116 5080.0 204.066238 434831.0 210.188416 5021.0 235.925262 2986.0 240.053528 2265.0 355.527222 2093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124721 PEPMASS=238.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(methoxycarbonylamino)-4-phenylbutanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NC(CCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-17-12(16)13-10(11(14)15)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)(H,14,15) INCHIAUX=BAFWWCWWCIJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124721 SCANS=22285 54.136902 3122.0 56.250511 2644.0 60.302719 2572.0 62.024231 2907.0 65.039032 15152.0 67.431488 2599.0 76.039597 2108870.0 84.960007 3170.0 88.039383 6944.0 91.054321 1886098.0 115.054169 79013.0 117.069763 3665971.0 136.227463 3640.0 144.080917 4486.0 160.075577 4692.0 192.101669 136794.0 238.1082 4386.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124722 PEPMASS=473.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(methoxycarbonylamino)-4-phenylbutanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(O)=NC(CCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-17-12(16)13-10(11(14)15)8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)(H,14,15) INCHIAUX=BAFWWCWWCIJIKN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124722 SCANS=22286 51.562462 2474.0 59.278111 2668.0 67.261299 2496.0 68.351791 2655.0 73.967049 2521.0 101.364616 2326.0 112.444603 2657.0 117.07074 10728.0 128.05069 10492.0 130.066299 10540.0 136.238312 2812.0 161.060532 18209.0 167.002457 2491.0 197.991745 18740.0 198.995956 6302.0 204.066498 188334.0 208.009491 2346.0 213.014725 16872.0 214.018051 5600.0 236.093674 10298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124723 PEPMASS=324.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[(6-methyl-2,4-dioxo-1,3-dihydropyrimidin-5-yl)sulfonyl]amino}benzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(=O)O)c1 INCHI=InChI=1S/C12H11N3O6S/c1-6-9(10(16)14-12(19)13-6)22(20,21)15-8-4-2-3-7(5-8)11(17)18/h2-5,15H,1H3,(H,17,18)(H2,13,14,16,19) INCHIAUX=BMFHDLCYANDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124723 SCANS=22287 73.957176 2281.0 76.969948 4947.0 79.956734 3266.0 90.034897 28204.0 92.050453 63692.0 92.79715 2761.0 102.034767 3633.0 111.019951 16511.0 116.050613 3900.0 117.997047 4512.0 118.029457 9854.0 119.975983 3012.0 120.045418 51555.0 121.029732 3758.0 125.025803 3731.0 125.035606 69011.0 130.030396 2882.0 130.06636 20544.0 130.075577 2571.0 131.037628 4267.0 132.045456 71751.0 134.024582 34099.0 136.040222 44585.0 140.022324 5664.0 146.02449 9999.0 147.293472 2557.0 148.040573 30281.0 157.077026 5107.0 160.040573 4246.0 162.019638 40718.0 164.035492 14413.0 174.019745 11369.0 176.035568 57561.0 187.989777 3695.0 192.030579 99692.0 197.987366 4736.0 201.066101 12318.0 203.560593 2817.0 208.025345 2795.0 215.860001 2380.0 233.056656 15040.0 238.016174 2619.0 239.997421 36316.0 240.267273 2202.0 281.023865 149848.0 293.038757 3471.0 324.029633 413668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124724 PEPMASS=326.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(6-methyl-2,4-dioxo-1,3-dihydropyrimidin-5-yl)sulfonyl]amino}benzoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(=O)O)c1 INCHI=InChI=1S/C12H11N3O6S/c1-6-9(10(16)14-12(19)13-6)22(20,21)15-8-4-2-3-7(5-8)11(17)18/h2-5,15H,1H3,(H,17,18)(H2,13,14,16,19) INCHIAUX=BMFHDLCYANDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124724 SCANS=22288 65.039032 25486.0 68.049957 3355.0 73.940041 3103.0 79.510071 2309.0 80.049759 26644.0 82.02887 12177.0 84.044479 10254.0 84.584587 2731.0 85.039528 3482.0 88.969498 9613.0 90.033791 5981.0 91.041763 27255.0 92.049507 71939.0 94.229347 2565.0 96.044182 4189.0 104.049606 4424.0 107.012894 4283.0 108.044357 73139.0 109.052071 20319.0 110.060066 92102.0 113.034409 9979.0 118.028107 4442.0 118.633713 2740.0 119.036613 51560.0 120.04438 339024.0 124.022011 3935.0 124.0392 26133.0 127.050117 32409.0 129.995972 13153.0 130.065231 4040.0 132.044907 6710.0 133.076309 3697.0 136.039322 116094.0 136.05101 4742.0 137.04718 1183604.0 141.029297 46090.0 145.07605 5521.0 146.05986 6133.0 150.001648 4383.0 152.034241 50269.0 153.042435 2911.0 155.060989 2998.0 156.044327 17101.0 157.075775 19508.0 167.004425 4110.0 168.010651 14451.0 173.001358 61677.0 173.07103 17287.0 174.022034 2884.0 181.990585 22505.0 184.03923 6509.0 185.070938 104842.0 186.271637 3081.0 191.011658 4112.0 201.065918 61944.0 207.007004 11371.0 217.059723 2889.0 218.01149 93267.0 222.021469 5610.0 224.000748 3768.0 227.045013 4377.0 244.071259 40858.0 248.001312 6301.0 265.028046 13546.0 308.033112 177715.0 326.043671 713981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124725 PEPMASS=348.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(6-methyl-2,4-dioxo-1,3-dihydropyrimidin-5-yl)sulfonyl]amino}benzoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(=O)O)c1 INCHI=InChI=1S/C12H11N3O6S/c1-6-9(10(16)14-12(19)13-6)22(20,21)15-8-4-2-3-7(5-8)11(17)18/h2-5,15H,1H3,(H,17,18)(H2,13,14,16,19) INCHIAUX=BMFHDLCYANDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124725 SCANS=22289 54.584702 1971.0 73.432121 2223.0 127.148643 2274.0 133.54953 2278.0 213.518311 2235.0 348.025665 197218.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124726 PEPMASS=649.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-{[(6-methyl-2,4-dioxo-1,3-dihydropyrimidin-5-yl)sulfonyl]amino}benzoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1nc(O)nc(O)c1S(=O)(=O)Nc1cccc(C(=O)O)c1 INCHI=InChI=1S/C12H11N3O6S/c1-6-9(10(16)14-12(19)13-6)22(20,21)15-8-4-2-3-7(5-8)11(17)18/h2-5,15H,1H3,(H,17,18)(H2,13,14,16,19) INCHIAUX=BMFHDLCYANDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124726 SCANS=22290 54.347519 2642.0 65.403557 3012.0 92.378883 2472.0 128.944 2897.0 176.034683 3138.0 192.028259 4902.0 239.995911 4192.0 243.606232 3366.0 265.365662 2875.0 320.311554 2739.0 324.029694 38186.0 335.671326 3002.0 400.635437 3151.0 580.73407 2754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124727 PEPMASS=315.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-(2-chlorophenyl)-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(Br)c(O)nc(=O)n1-c1ccccc1Cl INCHI=InChI=1S/C10H7BrClN3O2/c11-7-8(13)15(10(17)14-9(7)16)6-4-2-1-3-5(6)12/h1-4H,13H2,(H,14,16,17) INCHIAUX=VCBQYWGLRSXHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124727 SCANS=22291 66.021156 2858.0 68.013779 2790.0 77.889839 3088.0 91.566727 2899.0 92.049431 4956.0 92.374046 3463.0 93.057503 35045.0 119.944359 103033.0 124.593399 2819.0 126.010696 31761.0 127.018173 16409.0 128.026123 110626.0 129.01001 23416.0 129.044952 4262.0 131.06012 7099.0 135.054871 4286.0 138.009964 3182.0 144.939575 19176.0 145.923584 101507.0 146.90715 3697.0 151.018234 29497.0 153.021408 116969.0 154.005386 316012.0 157.967789 3293.0 158.047501 33998.0 159.05513 64729.0 162.935501 3439.0 162.950165 80841.0 163.934036 7335.0 165.021362 28786.0 166.02919 162844.0 167.013519 3562.0 171.031876 49464.0 176.01326 16598.0 176.997574 88135.0 181.960007 6818.0 187.945282 6831.0 193.016281 29507.0 194.024078 335997.0 194.941177 3695.0 200.911041 6494.0 208.970978 29968.0 209.011597 36120.0 209.956528 6608.0 209.978531 22507.0 227.920807 197961.0 229.936478 53378.0 236.021912 32659.0 236.965744 56523.0 237.973495 194865.0 245.931702 12746.0 254.032944 6502.0 255.915756 198286.0 272.942169 1744127.0 273.926056 68027.0 279.972168 15620.0 288.895844 3103.0 297.77356 2887.0 298.921509 5401.0 315.947968 2955654.0 551.170593 3714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124728 PEPMASS=313.934 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-(2-chlorophenyl)-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(Br)c(O)nc(=O)n1-c1ccccc1Cl INCHI=InChI=1S/C10H7BrClN3O2/c11-7-8(13)15(10(17)14-9(7)16)6-4-2-1-3-5(6)12/h1-4H,13H2,(H,14,16,17) INCHIAUX=VCBQYWGLRSXHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124728 SCANS=22292 54.428902 2272.0 55.53817 2178.0 58.154739 2150.0 71.263298 2038.0 73.956444 2189.0 78.918602 673945.0 81.009178 2978.0 86.570343 2137.0 86.606827 2167.0 92.231422 2130.0 113.988037 2221.0 117.929802 110639.0 136.211151 2857.0 142.040985 4589.0 151.006668 13691.0 160.935364 66966.0 222.185715 2333.0 234.007401 13897.0 234.951309 103352.0 234.976746 5051.0 252.96228 23892.0 256.263977 2605.0 277.957031 286194.0 313.933655 98320.0 462.919281 2831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124729 PEPMASS=337.93 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-5-bromo-1-(2-chlorophenyl)-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(Br)c(O)nc(=O)n1-c1ccccc1Cl INCHI=InChI=1S/C10H7BrClN3O2/c11-7-8(13)15(10(17)14-9(7)16)6-4-2-1-3-5(6)12/h1-4H,13H2,(H,14,16,17) INCHIAUX=VCBQYWGLRSXHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124729 SCANS=22293 73.950974 2446.0 77.507233 2778.0 136.201279 2333.0 141.511337 2218.0 185.393066 2789.0 209.773026 4404.0 255.438599 2170.0 337.929901 228578.0 378.958008 4759.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124730 PEPMASS=380.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1Cl INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-8-3-4-10(24-2)9(16)5-8/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=URCCKBMTYIBAAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124730 SCANS=22294 57.04454 4966.0 84.985352 12479.0 104.279503 3649.0 107.023537 3833.0 108.054321 5066.0 122.05938 4283.0 132.043777 10719.0 133.050537 4358.0 134.058731 3919.0 135.067871 30086.0 137.045746 58989.0 139.99025 14547.0 148.02626 5955.0 148.039062 135350.0 149.045578 62647.0 150.053558 95072.0 150.995819 22109.0 151.061142 199825.0 152.026901 11370.0 153.022186 4179.0 161.044708 11880.0 161.082962 4723.0 162.053574 50243.0 163.062225 317752.0 166.005234 30385.0 168.022156 55926.0 170.037476 23586.0 180.020706 6302.0 181.017105 896785.0 182.023331 3065.0 183.033005 24973.0 186.032013 4825.0 195.033264 2910401.0 196.015213 18163.0 196.035034 4421.0 213.043808 34038.0 222.043655 13122.0 223.02803 3537663.0 236.059814 29494.0 257.000916 16098.0 275.011871 4980.0 297.001068 3708.0 362.04834 11958.0 379.586151 121326.0 380.060577 143801.0 380.586548 4970.0 387.200714 3504.0 399.064301 3507.0 688.450439 3583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124731 PEPMASS=378.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1Cl INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-8-3-4-10(24-2)9(16)5-8/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=URCCKBMTYIBAAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124731 SCANS=22295 57.975269 39536.0 65.998253 10935.0 66.009506 3420.0 77.33873 2571.0 79.025017 3511.0 79.03006 56111.0 84.535103 2815.0 88.198288 2894.0 95.024658 2735.0 106.041344 21956.0 122.035957 9531.0 125.017677 4247.0 134.02359 41449.0 135.031677 3576.0 137.005463 5332.0 138.013229 78532.0 140.999023 6456.0 147.031815 26458.0 148.994049 3640.0 149.034378 41050.0 149.046829 325061.0 152.028732 33535.0 165.04129 19411.0 165.994385 11929.0 167.985489 11688.0 170.228378 2686.0 176.973083 2609.0 176.98851 26236.0 178.985535 6399.0 179.003357 160077.0 179.985901 102361.0 180.011292 712365.0 181.019089 583213.0 183.87793 2608.0 185.665314 2703.0 192.012177 13656.0 193.019287 38341.0 195.034729 127890.0 211.71936 2972.0 212.965942 45514.0 221.014038 68919.0 225.066467 3651.0 227.989288 101483.0 289.037109 80766.0 297.547241 2632.0 304.060547 84656.0 335.037445 10626.0 378.043549 339963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124732 PEPMASS=402.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1Cl INCHI=InChI=1S/C15H14ClN5O3S/c1-21-13-12(14(23)18-7-17-13)20-15(21)25-6-11(22)19-8-3-4-10(24-2)9(16)5-8/h3-5,7H,6H2,1-2H3,(H,19,22)(H,17,18,23) INCHIAUX=URCCKBMTYIBAAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124732 SCANS=22296 54.909 2432.0 73.953056 3504.0 88.680351 2728.0 95.619507 2638.0 119.624573 2787.0 136.211761 3467.0 180.972809 2714.0 195.033051 3385.0 204.006897 36646.0 245.009598 6287.0 401.528961 19047.0 402.03894 2388741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124733 PEPMASS=263.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=brefeldin A CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1 INCHI=InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 INCHIAUX=KQNZDYYTLMIZCT-KQPMLPITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124733 SCANS=22297 53.002831 15921.0 53.027111 3225.0 53.03915 15466.0 53.12431 2650.0 55.018261 33412.0 55.05468 59197.0 56.721191 3367.0 56.965439 3453.0 57.034039 11752.0 57.07029 24542.0 62.121811 2654.0 62.303638 2650.0 65.038971 42698.0 67.054604 453132.0 67.808388 2701.0 69.033897 14190.0 69.070229 72332.0 70.697937 3335.0 71.01329 5166.0 71.049583 16966.0 73.028679 33574.0 77.039108 3763.0 79.054466 300196.0 81.033684 64747.0 81.070107 397384.0 83.01313 4529.0 83.049408 49682.0 83.085739 209969.0 85.028664 13435.0 85.065239 12026.0 88.316132 3260.0 91.054329 439827.0 93.033546 29064.0 93.069939 277037.0 95.04921 101409.0 95.085564 291252.0 97.028664 13264.0 97.065033 17598.0 97.101334 16378.0 99.00769 74976.0 99.044144 3246.0 99.080391 15288.0 101.023247 23411.0 103.054138 45973.0 105.069832 579368.0 107.049026 86792.0 107.085411 166109.0 107.761337 2802.0 109.028381 16710.0 109.06469 34446.0 109.101128 248980.0 111.044113 16648.0 111.080368 21082.0 113.059967 6190.0 115.053833 35843.0 116.061562 11028.0 117.069817 289948.0 118.077744 6619.0 118.66333 3090.0 119.049042 41182.0 119.085457 248544.0 121.028557 4471.0 121.064781 59172.0 121.101067 85007.0 123.044258 12077.0 123.079849 22383.0 123.116524 38986.0 125.059502 4705.0 125.096237 7023.0 127.038879 18676.0 128.061844 51208.0 129.069763 220819.0 130.077652 10530.0 131.049393 18705.0 131.085434 302111.0 132.093979 3280.0 133.064651 193364.0 133.101028 270219.0 134.108978 43551.0 135.044312 17803.0 135.080399 44900.0 135.117004 41183.0 137.059875 15287.0 137.096054 19483.0 137.132233 4389.0 139.039154 14540.0 139.075836 5741.0 139.112396 2913.0 141.055893 5182.0 141.070175 29327.0 142.077454 37038.0 143.085434 218608.0 144.09314 7340.0 145.064651 36499.0 145.087906 5834.0 145.101028 165125.0 146.07222 3740.0 147.043655 4091.0 147.080215 64965.0 147.116638 65327.0 149.05957 65403.0 149.09639 21870.0 149.132294 35222.0 151.075333 48828.0 151.111679 59934.0 153.055008 6558.0 153.069702 4173.0 155.085022 27208.0 156.093399 14513.0 157.064529 21943.0 157.101059 230938.0 158.110001 3364.0 159.080032 19793.0 159.116684 141865.0 160.124176 30157.0 161.059479 24576.0 161.096191 38535.0 161.132278 34639.0 163.075531 51367.0 163.111725 14727.0 163.147934 29779.0 165.054703 5860.0 165.090988 17559.0 167.070267 18478.0 167.085754 27745.0 168.093277 5998.0 169.101196 21012.0 170.108856 20131.0 171.080719 29451.0 171.116531 95886.0 173.132477 70332.0 175.075195 36176.0 175.111664 13952.0 175.14772 30011.0 177.090622 14057.0 177.127396 12209.0 179.06987 12569.0 179.085617 4011.0 179.106064 4203.0 181.085403 5252.0 181.101242 17870.0 183.117004 33643.0 184.124176 6193.0 185.096619 28379.0 185.132278 181428.0 187.110428 3995.0 189.09082 42090.0 189.126251 3560.0 189.163559 36140.0 193.085205 5134.0 197.132111 4536.0 199.112381 19420.0 199.147873 402424.0 201.127319 7309.0 201.163025 15587.0 203.107025 24396.0 203.142578 29116.0 205.122421 3747.0 209.132126 35225.0 217.122543 7170.0 217.158432 176883.0 219.137833 14223.0 221.153976 4339.0 227.142639 158291.0 235.168472 14892.0 245.153091 536399.0 248.080215 5164.0 263.163666 475289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124734 PEPMASS=281.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=brefeldin A CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1 INCHI=InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1 INCHIAUX=KQNZDYYTLMIZCT-KQPMLPITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124734 SCANS=22298 53.002621 53475.0 53.03907 21099.0 55.018311 40207.0 55.051899 4827.0 55.05471 64619.0 56.444069 2479.0 57.03397 11042.0 57.070301 16488.0 59.451481 2374.0 65.038872 25626.0 66.740227 2722.0 67.054611 227100.0 69.033653 5500.0 69.070236 65857.0 71.013023 24501.0 71.049431 14454.0 71.085899 6338.0 73.028717 82637.0 76.755836 2574.0 79.049538 5371.0 79.054466 121333.0 81.033691 60825.0 81.070122 280276.0 83.013107 5715.0 83.049332 33079.0 83.085701 40349.0 85.028374 4694.0 85.064972 3583.0 85.101219 15291.0 87.77652 2728.0 91.054337 121145.0 91.285057 2851.0 92.376556 3342.0 93.033447 17663.0 93.069946 123825.0 93.936737 2852.0 95.049072 46895.0 95.085564 150068.0 97.028442 4401.0 97.064796 5313.0 97.100998 10590.0 99.007637 174924.0 99.08033 85656.0 101.023201 83852.0 103.054131 14161.0 104.28286 3282.0 105.03347 4011.0 105.069817 138776.0 107.049202 25673.0 107.085457 49022.0 109.028084 15986.0 109.064598 14855.0 109.101357 33136.0 111.043968 30903.0 111.08007 4056.0 113.059868 26484.0 113.096283 31302.0 115.054237 13820.0 117.069839 71346.0 119.049057 20719.0 119.085487 74897.0 121.028282 14508.0 121.064796 27626.0 121.100883 33734.0 123.043983 10942.0 123.080177 3025.0 123.116707 15823.0 125.0597 2661.0 125.095551 3589.0 127.038681 20892.0 128.062119 12055.0 129.069839 56555.0 131.048691 3322.0 131.085403 68628.0 133.064743 61351.0 133.101059 32573.0 135.08017 20264.0 135.116577 14724.0 137.059357 13036.0 137.096085 4105.0 137.132599 4460.0 139.039032 62972.0 139.075287 16875.0 141.055176 6698.0 142.077438 11120.0 143.085388 49699.0 145.064835 10018.0 145.101166 29745.0 147.04425 10886.0 147.0802 44861.0 147.116409 25223.0 149.059372 35789.0 149.096207 9988.0 149.132172 10795.0 151.038788 4650.0 151.075333 21283.0 153.089966 3003.0 155.085205 5762.0 157.049133 10918.0 157.064667 12647.0 157.100952 38596.0 159.079956 5321.0 159.11676 22954.0 161.059692 15720.0 161.09613 14137.0 161.132538 15077.0 163.074982 13424.0 163.147949 42488.0 165.054886 13079.0 165.091049 3408.0 165.164246 3399.0 167.069992 20186.0 167.084946 5151.0 170.10907 4309.0 171.079941 5511.0 171.11647 17481.0 173.096313 2946.0 173.132202 13028.0 175.075394 15790.0 175.112244 4169.0 175.148285 12568.0 177.091431 11246.0 179.069855 11222.0 179.106827 3737.0 181.101364 4687.0 183.117004 10040.0 185.078903 3383.0 185.096085 6260.0 185.132355 65667.0 189.091187 5848.0 189.163803 19441.0 191.179306 2662.0 191.284424 2568.0 193.086105 4133.0 199.147964 83636.0 201.12764 4696.0 203.106323 4839.0 203.142258 5788.0 209.132294 5508.0 217.158112 62877.0 227.1427 36285.0 234.951447 41924.0 235.16925 14838.0 245.153259 159418.0 257.968018 23196.0 263.163788 118003.0 281.140198 4822.0 281.173828 93742.0 296.716248 2701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124735 PEPMASS=394.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-fluorophenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=YMGDLNWRIFJVOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124735 SCANS=22299 80.67308 2822.0 90.03479 13774.0 110.04129 312566.0 115.055397 3088.0 116.050377 11637.0 117.596977 2639.0 119.070396 3324.0 128.05072 581227.0 129.377075 3471.0 130.066528 22007.0 131.037811 30438.0 141.299179 2777.0 142.06633 36228.0 144.045654 130152.0 144.081436 4893.0 146.061279 75049.0 155.037262 20449.0 156.04567 147797.0 156.081467 13452.0 157.053391 214184.0 158.025131 24142.0 158.061279 11454.0 159.032104 6716.0 172.040512 156702.0 172.076523 12947.0 174.056152 56140.0 176.035324 26528.0 183.032303 15037.0 184.040466 674959.0 185.048386 17524.0 196.064102 19925.0 199.087143 6784.0 200.035538 4934.0 201.043472 4026.0 201.102356 6093.0 202.050568 5806.0 208.725952 8127.0 208.745789 3839.0 212.036957 4234.0 213.140488 5434.0 214.123459 11749.0 215.083771 25325.0 215.118912 54913.0 225.103668 25940.0 228.103439 4490.0 229.134613 54834.0 231.113785 7309.0 243.113953 579416.0 255.07814 3784.0 257.129822 193665.0 259.108612 107477.0 275.139679 3529.0 283.108856 184942.0 323.117432 3032.0 352.690643 3745.0 394.157349 1329248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124736 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-fluorophenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=YMGDLNWRIFJVOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124736 SCANS=22300 57.107071 2433.0 66.743713 2939.0 70.065331 4066.0 72.044693 126261.0 72.081001 14512.0 72.742073 2677.0 73.956612 3062.0 80.246193 2701.0 82.400391 3838.0 84.080803 4929.0 86.096588 107225.0 100.075668 422269.0 105.057457 4754.0 128.049194 11151.0 130.065109 91241.0 133.052185 52782.0 143.072937 16365.0 146.059921 14464.0 155.060196 79552.0 156.044693 27699.0 156.080475 3715.0 157.052094 25603.0 157.075363 4043.0 158.06015 105376.0 158.096344 93133.0 161.046371 6449.0 168.079941 2825.0 174.054123 5096.0 174.09079 3862.0 183.091568 5309.0 184.099335 142122.0 185.106934 15950.0 186.054764 44111.0 199.048416 5968.0 201.064819 3768.0 201.101974 27935.0 213.13858 23719.0 216.089066 97100.0 227.081512 32350.0 228.088028 4091.0 229.09758 9946.0 229.133743 20796.0 245.128082 366086.0 257.12796 407311.0 285.122864 1086801.0 298.154358 18648.0 303.184296 3681.0 382.253601 2994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124737 PEPMASS=418.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-fluorophenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=YMGDLNWRIFJVOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124737 SCANS=22301 68.049896 68890.0 69.034073 10903.0 70.065437 244812.0 72.081223 9221.0 73.320351 4969.0 73.955139 6260.0 78.272667 5827.0 82.059761 9279.0 82.065308 357308.0 84.080963 1512136.0 96.044418 416002.0 98.06002 1651485.0 104.288841 6738.0 105.057198 8951.0 105.121536 4505.0 106.945473 5689.0 128.049301 105020.0 130.065018 350785.0 132.080719 25954.0 133.051926 47353.0 142.06514 6366.0 144.043716 43339.0 144.081131 12266.0 146.060242 46805.0 155.061142 6065.0 156.044235 114974.0 156.080627 45360.0 157.051956 11310.0 158.059891 799947.0 160.075516 407504.0 161.047073 8960.0 168.080841 10809.0 169.075867 259467.0 170.09642 9664.0 174.091583 9736.0 182.097412 12421.0 183.091888 49194.0 184.039658 13014.0 184.112427 22869.0 185.054047 7236.0 185.07074 60276.0 186.054703 1384825.0 188.069962 127947.0 194.096313 32980.0 196.099442 31873.0 199.122543 78706.0 201.065781 9437.0 209.107361 23122.0 210.314865 8853.0 211.122589 386914.0 212.09523 9489.0 213.065598 208184.0 213.100876 82707.0 213.341904 6062.0 225.10083 19090.0 227.117371 336599.0 234.013733 5340.0 243.112411 2583675.0 255.112305 6294483.0 266.128326 10087.0 273.124481 8132.0 281.87442 7430.0 283.107178 9271183.0 296.13855 201988.0 315.16983 8590.0 418.15274 2018135.0 549.095215 7139.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124738 PEPMASS=440.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-fluorophenyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(F)c2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=YMGDLNWRIFJVOF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124738 SCANS=22302 81.605347 2206.0 82.586609 2663.0 92.297729 2344.0 98.091187 2175.0 110.041023 3303.0 112.985497 2874.0 118.671158 3373.0 128.050262 10735.0 136.227463 2860.0 157.053619 3491.0 184.040085 14686.0 209.217041 5800.0 209.236481 2750.0 232.043015 2668.0 235.927429 4500.0 243.113129 5196.0 264.287109 2573.0 272.533203 2472.0 283.108704 3829.0 394.158051 39404.0 452.456146 2637.0 516.24115 2594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124739 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124739 SCANS=22303 57.034012 51618.0 59.799068 27450.0 62.122398 27719.0 65.327187 30950.0 69.034058 207005.0 71.049828 270429.0 72.377769 33134.0 73.029053 361570.0 76.563454 32121.0 77.880081 32739.0 80.92485 28704.0 81.034103 122059.0 90.022751 27658.0 92.372993 30632.0 94.040482 67987.0 99.044487 417681.0 117.054962 704081.0 119.035522 168841.0 119.893723 30231.0 136.061905 25887570.0 136.195023 29217.0 137.046158 127067.0 199.937714 30282.0 212.016876 36593.0 252.108932 1432620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124740 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124740 SCANS=22304 57.0201 27727.0 63.445122 26194.0 64.733566 24757.0 66.73642 34046.0 69.034103 168399.0 71.049698 246412.0 73.029037 391183.0 75.377243 25453.0 78.617577 29175.0 81.033867 118709.0 87.928329 26800.0 94.040863 40571.0 99.044632 305994.0 117.054832 634286.0 119.035568 188601.0 134.781906 28137.0 136.061844 20612820.0 137.045578 139891.0 200.496613 26209.0 252.108765 765998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124741 PEPMASS=274.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1CC(O)C(CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124741 SCANS=22305 73.051941 3519.0 98.12867 3624.0 106.038406 3393.0 122.915558 3148.0 139.036774 3500.0 139.260788 3037.0 158.044128 36549.0 166.50415 3238.0 191.637222 4661.0 215.494385 3062.0 251.756226 3312.0 274.090881 793812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124742 PEPMASS=545.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[3-(6-chloro-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)(2-pyrazoliny l)]-4-oxobutanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C28H21ClN4O6/c29-18-9-10-21-20(14-18)26(16-5-2-1-3-6-16)27(28(37)30-21)22-15-23(17-7-4-8-19(13-17)33(38)39)32(31-22)24(34)11-12-25(35)36/h1-10,13-14,23H,11-12,15H2,(H,30,37)(H,35,36) INCHIAUX=XCZSPVCHMPKNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124742 SCANS=22306 52.21154 3450.0 55.018318 70912.0 64.148537 3329.0 65.038643 4489.0 66.046677 3402.0 72.044388 15231.0 73.028709 33562.0 82.028732 3897.0 84.726059 3462.0 90.045807 6371.0 91.054199 24923.0 92.025452 4023.0 100.039001 21155.0 101.023247 36720.0 102.046402 62001.0 103.053841 8275.0 115.05426 53677.0 116.061241 3631.0 117.057114 32066.0 118.04097 8440.0 131.049164 3523.0 134.035599 3720.0 135.031296 28036.0 136.038895 14366.0 137.047134 49163.0 148.038788 20601.0 148.48082 3837.0 149.034485 77487.0 150.042358 4890.0 151.050079 114130.0 151.062546 5740.0 160.075043 7182.0 165.065704 87759.0 166.004623 4664.0 171.068298 5102.0 174.054199 7176.0 190.060196 6062.0 196.828934 4559.0 202.05809 4095.0 202.077316 26540.0 204.080383 20572.0 205.08812 5635.0 206.067932 6133.0 207.067337 3715.0 214.06485 14720.0 215.055801 36805.0 216.078751 5428.0 217.08783 7389.0 219.067062 41843.0 220.071503 14391.0 223.029938 4708.0 227.071609 20681.0 228.067917 18958.0 230.096054 4586.0 231.090607 5301.0 232.078415 34854.0 232.094498 31683.0 233.083099 66787.0 238.040421 33388.0 239.036636 31770.0 239.059845 3778.0 242.083389 43079.0 244.077179 4159.0 245.082291 6779.0 247.070602 88282.0 248.066162 264981.0 250.041458 119369.0 251.046066 6548.0 252.0448 18567.0 254.03595 25883.0 256.0513 14995.0 256.078339 4659.0 260.094635 46769.0 262.03952 6529.0 263.036285 74157.0 266.036041 321641.0 267.044098 108113.0 268.052795 196763.0 271.086517 4864.0 276.045227 15514.0 277.052277 123185.0 279.033783 17693.0 280.052185 217221.0 281.046722 376346.0 282.03125 7818.0 282.065186 3829.0 291.103333 6259.0 292.040497 6517.0 293.04718 30157.0 294.055145 17866.0 295.062653 348248.0 296.057434 23392.0 301.086639 5310.0 302.093475 8025.0 304.111664 37978.0 305.046967 209698.0 306.115753 5099.0 313.184296 3868.0 314.095398 22115.0 316.100433 5647.0 316.672058 4112.0 317.106964 15548.0 318.114929 51991.0 319.126373 31172.0 320.106354 8442.0 325.064636 4061.0 326.07135 27114.0 327.071686 4353.0 328.098816 58582.0 329.106354 61021.0 331.097931 6285.0 332.105591 28297.0 334.109772 14521.0 337.062012 18003.0 338.07251 127776.0 339.068481 31021.0 340.087585 8441.0 341.082825 6718.0 342.053925 5841.0 345.101044 65151.0 346.109039 60124.0 347.116913 73680.0 348.102142 4426.0 349.061676 6248.0 351.06842 8199.0 352.079163 15344.0 353.083984 206402.0 354.060669 36123.0 355.062592 74084.0 362.061951 4498.0 363.067841 137333.0 364.075195 54771.0 365.084778 45306.0 366.065674 35303.0 367.066162 30376.0 368.076355 20400.0 369.078918 122279.0 370.09137 6575.0 378.099915 20845.0 379.062225 78005.0 379.109741 6160.0 380.070129 29990.0 381.078186 1248620.0 382.086578 40316.0 385.073944 6574.0 386.078888 14965.0 387.06488 4083.0 388.058838 14633.0 392.10257 14932.0 396.061066 5196.0 397.075714 31284.0 399.061157 16053.0 401.066956 7486.0 402.065094 16839.0 412.061096 4860.0 413.067444 62956.0 414.075348 257819.0 417.101227 25295.0 427.093414 5100.0 428.078766 653952.0 445.105347 1156185.0 499.114075 16830.0 526.084045 4051.0 527.11084 1163251.0 545.121277 119487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124743 PEPMASS=543.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[3-(6-chloro-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)(2-pyrazoliny l)]-4-oxobutanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C28H21ClN4O6/c29-18-9-10-21-20(14-18)26(16-5-2-1-3-6-16)27(28(37)30-21)22-15-23(17-7-4-8-19(13-17)33(38)39)32(31-22)24(34)11-12-25(35)36/h1-10,13-14,23H,11-12,15H2,(H,30,37)(H,35,36) INCHIAUX=XCZSPVCHMPKNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124743 SCANS=22307 51.40456 2923.0 55.172619 3120.0 66.759064 3033.0 68.994911 2716.0 93.034187 2661.0 97.109528 3186.0 99.008263 3337.0 121.029388 12984.0 136.040359 360462.0 155.471176 2599.0 184.476303 2675.0 208.723541 13284.0 230.061081 18646.0 230.351944 2954.0 234.055145 10668.0 256.578674 3004.0 265.029419 4526.0 266.037659 77495.0 278.036835 11337.0 294.044952 26047.0 298.353729 2662.0 337.036652 4381.0 366.069916 3554.0 367.079773 3953.0 368.085083 5979.0 397.074463 19056.0 415.085449 957602.0 443.091309 123005.0 464.289642 2913.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124744 PEPMASS=567.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[3-(6-chloro-2-oxo-4-phenyl(3-hydroquinolyl))-5-(3-nitrophenyl)(2-pyrazoliny l)]-4-oxobutanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C28H21ClN4O6/c29-18-9-10-21-20(14-18)26(16-5-2-1-3-6-16)27(28(37)30-21)22-15-23(17-7-4-8-19(13-17)33(38)39)32(31-22)24(34)11-12-25(35)36/h1-10,13-14,23H,11-12,15H2,(H,30,37)(H,35,36) INCHIAUX=XCZSPVCHMPKNSY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124744 SCANS=22308 58.18758 2896.0 59.0355 2775.0 60.540611 2988.0 70.800003 2769.0 78.340553 2665.0 82.400223 3259.0 114.01796 2815.0 125.928413 2838.0 128.174164 3398.0 151.657166 3487.0 157.975952 3239.0 160.295212 3332.0 162.217453 3262.0 337.748444 3274.0 439.077972 4340.0 467.08728 285502.0 567.103394 2097781.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124745 PEPMASS=418.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-fluorophenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=MPIYGEWDKMOFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124745 SCANS=22309 53.9151 2520.0 73.950859 2379.0 92.369438 3342.0 104.277779 3311.0 192.556 2456.0 205.031693 2786.0 400.140625 10388.0 418.153412 1673438.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124746 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-fluorophenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=MPIYGEWDKMOFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124746 SCANS=22310 53.50351 2676.0 58.065731 5420.0 72.044823 137136.0 72.049393 5384.0 72.081131 10133.0 84.081177 3170.0 86.096687 117035.0 92.383102 3756.0 100.075783 413003.0 102.875252 2589.0 104.290047 2861.0 105.056847 5145.0 119.943039 2803.0 123.638802 2668.0 128.049545 12445.0 130.065155 97154.0 132.044449 3223.0 133.052216 61269.0 143.073044 13765.0 145.234344 2884.0 146.060287 11491.0 155.060379 78119.0 156.044495 22863.0 156.08078 4523.0 157.052444 22808.0 157.075821 5788.0 158.060089 118227.0 158.096375 86985.0 161.046967 15974.0 174.055099 3976.0 174.091644 4685.0 183.055603 3937.0 183.091537 14321.0 184.099548 144960.0 185.107697 15782.0 186.054947 41150.0 201.101562 29463.0 210.765503 4448.0 213.13916 19107.0 216.089508 91440.0 227.08136 34057.0 227.120422 3463.0 229.097565 6798.0 229.133453 22554.0 245.128464 364130.0 257.128326 403569.0 269.136749 3522.0 275.138885 2995.0 285.123199 1062205.0 298.154602 14537.0 305.845276 3001.0 396.264648 13947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124747 PEPMASS=394.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-fluorophenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=MPIYGEWDKMOFEQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124747 SCANS=22311 56.178101 2047.0 65.847923 2043.0 68.823891 2434.0 73.957199 2341.0 81.151657 2128.0 82.40271 2137.0 84.2192 2396.0 103.661369 2325.0 104.290283 3301.0 110.040977 5150.0 118.657806 3152.0 126.345467 2664.0 128.050842 14521.0 144.044464 3301.0 157.053513 9375.0 171.23407 2430.0 184.04129 18972.0 185.55983 2364.0 197.874802 2704.0 243.114838 13149.0 257.131104 3429.0 275.75473 2471.0 394.158325 25692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124748 PEPMASS=420.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O3S/c1-30-17-8-6-7-16(13-17)24-21(27)15-26-20-10-3-2-9-18(20)19(14-22(26)28)23(29)25-11-4-5-12-25/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,27) INCHIAUX=VGHFRJJPSMAHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124748 SCANS=22312 51.189949 2415.0 52.42252 2737.0 56.6152 2414.0 59.215199 2284.0 82.409233 2583.0 94.718407 2609.0 104.210678 2970.0 104.300453 2670.0 106.887108 2639.0 123.014832 53602.0 126.70649 2615.0 128.050629 202919.0 138.038544 30480.0 142.066299 11094.0 144.045044 25431.0 146.060822 21825.0 150.002106 13747.0 156.045898 32899.0 157.053421 71068.0 158.02507 11646.0 164.126373 2668.0 167.060562 4431.0 169.077301 3886.0 172.040512 51682.0 174.055954 12064.0 176.034927 12094.0 183.093262 6135.0 184.040451 192898.0 185.047714 10766.0 195.056747 3410.0 202.050293 2602.0 209.181351 6047.0 211.12294 5684.0 212.108582 3648.0 213.103668 41130.0 221.105774 2753.0 223.087402 12187.0 225.102356 3037.0 225.796494 2885.0 227.119064 21149.0 229.097641 3839.0 233.606216 2635.0 241.098312 166523.0 255.11412 77377.0 257.093506 53051.0 281.092987 66292.0 395.009583 2639.0 397.24884 2996.0 420.138855 447108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124749 PEPMASS=422.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O3S/c1-30-17-8-6-7-16(13-17)24-21(27)15-26-20-10-3-2-9-18(20)19(14-22(26)28)23(29)25-11-4-5-12-25/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,27) INCHIAUX=VGHFRJJPSMAHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124749 SCANS=22313 55.05471 41598.0 68.049759 2594.0 70.065582 29010.0 76.264389 3167.0 82.06546 24693.0 84.081017 217836.0 96.04464 20525.0 98.060127 345340.0 128.049423 28498.0 130.06514 70475.0 130.899475 2801.0 131.072891 3054.0 132.744049 3092.0 133.051987 17105.0 144.080811 6524.0 145.088287 11303.0 146.060089 36950.0 152.052689 42320.0 156.044769 31320.0 156.08107 18115.0 157.088745 24820.0 158.059937 92218.0 160.07547 17711.0 163.045609 3103.0 169.075729 39662.0 182.096664 2739.0 183.091003 12324.0 185.071289 12075.0 186.054993 171872.0 188.072342 3860.0 189.060211 14448.0 194.09642 4171.0 196.099579 4762.0 199.122589 11276.0 202.06842 13153.0 204.084366 36295.0 211.12265 47922.0 213.066711 22065.0 227.11853 32588.0 243.112564 315404.0 255.112579 465672.0 283.107483 1073453.0 296.140747 11205.0 311.138397 4823.0 394.158142 15281.0 421.645416 6595.0 422.151581 11321.0 442.165192 2809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124750 PEPMASS=444.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O3S/c1-30-17-8-6-7-16(13-17)24-21(27)15-26-20-10-3-2-9-18(20)19(14-22(26)28)23(29)25-11-4-5-12-25/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,27) INCHIAUX=VGHFRJJPSMAHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124750 SCANS=22314 53.21883 3274.0 53.849258 2920.0 54.15535 2863.0 64.257103 2572.0 84.081253 3552.0 92.366203 3355.0 100.153542 3455.0 128.048538 3240.0 150.639297 2613.0 208.557571 6214.0 216.641312 2772.0 219.721436 3285.0 257.422974 2766.0 264.012146 2924.0 283.108948 3252.0 426.125 25113.0 444.134644 2904615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124751 PEPMASS=466.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-methylthiophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamid e CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1 INCHI=InChI=1S/C23H23N3O3S/c1-30-17-8-6-7-16(13-17)24-21(27)15-26-20-10-3-2-9-18(20)19(14-22(26)28)23(29)25-11-4-5-12-25/h2-3,6-10,13-14H,4-5,11-12,15H2,1H3,(H,24,27) INCHIAUX=VGHFRJJPSMAHFO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124751 SCANS=22315 55.386101 2497.0 57.18338 2371.0 65.010406 2232.0 66.750832 2724.0 68.343536 1925.0 74.684097 2205.0 123.014717 6005.0 128.050537 29196.0 138.038055 4898.0 157.053314 12270.0 157.982407 4136.0 172.041443 5353.0 184.040985 30848.0 200.56694 3041.0 227.120834 3235.0 234.131683 2702.0 241.098724 23469.0 281.091705 5610.0 294.579681 2900.0 420.139374 99713.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124752 PEPMASS=936.544 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208261 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37-,38+,39+,40+,42+,43?,44+,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-AGNAGMNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124752 SCANS=22316 75.220268 4955.0 79.054848 4342.0 84.081047 106803.0 85.065224 6815.0 91.054573 8461.0 93.070053 5315.0 95.085419 5874.0 105.070107 20594.0 105.209518 3916.0 106.062469 5964.0 117.069351 5104.0 123.080933 8366.0 124.050034 31063.0 124.059143 4455.0 145.10173 18000.0 150.052841 10552.0 152.068176 31070.0 155.485931 4636.0 205.119415 17300.0 209.042053 181095.0 285.182648 18842.0 301.176788 8861.0 311.198853 23347.0 340.615387 4358.0 345.204163 22486.0 381.241028 16943.0 397.235992 8398.0 399.253601 8908.0 409.233612 38865.0 453.225983 5167.0 457.257874 5426.0 582.302917 8754.0 607.393433 7094.0 614.329468 44873.0 625.936829 5418.0 904.518188 26746.0 921.503052 6179.0 936.544556 3187267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124753 PEPMASS=958.553 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208261 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37-,38+,39+,40+,42+,43?,44+,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-AGNAGMNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124753 SCANS=22317 68.995461 4131.0 69.034332 71396.0 73.960609 4191.0 78.37957 4053.0 82.403763 4380.0 90.562714 3916.0 92.386703 5414.0 97.065987 28101.0 101.060692 64113.0 112.07708 5404.0 112.094368 4007.0 121.065918 19153.0 126.054199 4472.0 128.071426 15099.0 128.196579 4452.0 129.509933 4301.0 147.117859 15890.0 167.058777 188274.0 168.066605 68075.0 225.149597 18070.0 261.185883 33877.0 279.708191 4724.0 283.187378 4212.0 321.207672 54507.0 340.177826 4242.0 496.303802 5429.0 546.340576 7617.0 590.336487 59810.0 894.541504 4218.0 912.548889 369508.0 931.493286 6046.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124754 PEPMASS=912.548 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208261 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C INCHI=InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37-,38+,39+,40+,42+,43?,44+,46-,47+,51-/m1/s1 INCHIAUX=QFJCIRLUMZQUOT-AGNAGMNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124754 SCANS=22318 63.493221 3829.0 69.034149 91650.0 83.050041 6695.0 85.0289 4725.0 87.045151 6865.0 92.389793 4843.0 93.070267 4097.0 97.065887 32482.0 101.060783 93911.0 110.758049 4717.0 112.076828 8232.0 121.065643 7944.0 125.060013 4103.0 126.055359 4838.0 128.071487 25859.0 133.176376 4652.0 134.071838 3659.0 135.080612 4144.0 136.227219 4886.0 147.118073 30479.0 157.065567 4264.0 167.058823 234496.0 168.066696 90969.0 187.112488 5876.0 225.149765 14996.0 229.159348 14751.0 252.124725 4884.0 261.185577 32736.0 303.405457 10280.0 321.206848 65560.0 447.749451 3982.0 496.293823 3781.0 514.314026 5428.0 528.330872 18441.0 542.428406 4649.0 542.809509 3941.0 546.344971 13127.0 590.334778 90126.0 622.885071 4531.0 785.482178 7248.0 912.548279 221848.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124755 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-alanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124755 SCANS=22319 52.32349 31025.0 57.393139 28783.0 59.316292 25779.0 69.603867 28433.0 70.218979 26843.0 70.805138 25188.0 73.949364 26853.0 86.736229 26811.0 88.040283 7904815.0 111.248329 28600.0 122.999336 27991.0 130.050873 305060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124756 PEPMASS=154.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-alanine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124756 SCANS=22320 51.853279 15353.0 51.87569 15620.0 55.40237 16256.0 72.937843 22604.0 81.045479 221493.0 81.331451 17913.0 98.050377 17746.0 104.27356 20412.0 112.349182 17040.0 113.065903 15356.0 122.072067 43390.0 154.047256 192358.0 154.097839 79342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124757 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-alanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124757 SCANS=22321 52.03738 8367.0 60.987141 10493.0 73.94165 10072.0 78.998222 12439.0 80.993507 11857.0 86.060768 12582.0 86.096977 19369.0 89.35952 7628.0 90.055611 279692.0 90.903748 60395.0 92.361267 8575.0 97.008461 13060.0 99.003677 92984.0 104.266418 8740.0 109.826317 9159.0 122.01947 160158.0 284.497223 8045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124758 PEPMASS=458.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C19H16BrN3O3/c1-21-19(26)15-10-18(25)23(16-5-3-2-4-14(15)16)11-17(24)22-13-8-6-12(20)7-9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=HPDUZHMARMLQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124758 SCANS=22322 67.227188 2854.0 72.045067 2658.0 78.918747 66585.0 90.358681 2689.0 106.289207 2818.0 116.050919 28128.0 123.722282 2849.0 128.050949 86167.0 130.066498 120462.0 130.077805 3927.0 132.045837 11143.0 136.239761 3554.0 142.066757 15743.0 143.061188 3343.0 144.045822 122600.0 156.045929 11608.0 156.069977 28230.0 158.04863 128535.0 158.061661 108391.0 160.040695 24471.0 169.077499 31406.0 169.961823 53565.0 171.093109 189906.0 172.041016 13309.0 173.072617 29064.0 174.056366 6061.0 175.453079 2799.0 176.072144 34197.0 184.040802 51259.0 185.072433 145579.0 187.087921 25096.0 197.071396 4790.0 201.067291 134362.0 202.051651 44902.0 215.083191 11727.0 217.062012 13601.0 218.342422 2702.0 232.59671 2730.0 241.062286 46204.0 267.02002 3170.0 287.69278 2882.0 355.009552 43403.0 412.030945 911819.0 458.180359 12342.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124759 PEPMASS=412.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C19H16BrN3O3/c1-21-19(26)15-10-18(25)23(16-5-3-2-4-14(15)16)11-17(24)22-13-8-6-12(20)7-9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=HPDUZHMARMLQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124759 SCANS=22323 50.187248 3280.0 55.002289 3225.0 58.029331 15055.0 59.013458 48862.0 65.998306 6779.0 66.207222 4194.0 72.045303 34704.0 76.271309 3681.0 78.918694 642200.0 81.428284 3068.0 92.05027 28033.0 102.034973 4184.0 104.306442 4027.0 115.055237 62222.0 116.050537 391953.0 118.029999 7454.0 118.065979 24607.0 128.050568 1291106.0 130.066162 1166987.0 130.089142 6116.0 131.037399 21451.0 132.045486 53273.0 141.046143 6133.0 142.029968 37290.0 142.066086 107503.0 143.0616 65178.0 144.045425 1496548.0 146.024536 15151.0 146.061508 46671.0 147.044754 7325.0 155.061523 5076.0 156.045776 216149.0 156.068954 210696.0 157.053696 17161.0 157.077652 3673.0 158.04834 834272.0 158.061432 885317.0 160.040329 516607.0 166.856369 3732.0 167.061493 64730.0 169.077042 233831.0 169.961121 234208.0 171.092804 800487.0 172.040359 270291.0 172.076889 8284.0 173.071915 635563.0 174.055771 98851.0 176.035339 5651.0 176.071732 181364.0 182.048447 56596.0 183.057602 12697.0 184.040314 320749.0 185.072037 603128.0 186.056076 23547.0 187.08757 99899.0 188.03508 6844.0 197.072098 46008.0 199.051254 15658.0 201.067078 976937.0 202.051041 300320.0 203.083176 15381.0 203.453674 3620.0 211.972351 15381.0 215.082794 225318.0 217.061951 410092.0 228.030029 27788.0 233.552338 3819.0 241.062027 453822.0 247.072891 22478.0 259.072571 19991.0 355.009369 1362233.0 398.999298 21063.0 412.030975 2513877.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124760 PEPMASS=414.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C19H16BrN3O3/c1-21-19(26)15-10-18(25)23(16-5-3-2-4-14(15)16)11-17(24)22-13-8-6-12(20)7-9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=HPDUZHMARMLQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124760 SCANS=22324 54.19783 2736.0 58.029209 36582.0 87.782082 2382.0 92.388863 2672.0 93.471893 2867.0 95.663986 2514.0 104.298019 3167.0 105.057289 3700.0 107.750427 2877.0 128.049408 67537.0 130.06514 180258.0 133.052063 24696.0 133.931244 2407.0 144.044159 13042.0 146.059937 72200.0 156.044708 3691.0 158.06015 86744.0 159.091614 10326.0 171.091263 5263.0 174.055283 2554.0 178.470306 2597.0 186.955429 18886.0 187.086472 15430.0 203.081375 228519.0 215.057617 3733.0 215.081528 172029.0 243.076233 441858.0 256.107361 14429.0 369.13327 2646.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124761 PEPMASS=436.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C19H16BrN3O3/c1-21-19(26)15-10-18(25)23(16-5-3-2-4-14(15)16)11-17(24)22-13-8-6-12(20)7-9-13/h2-10H,11H2,1H3,(H,21,26)(H,22,24) INCHIAUX=HPDUZHMARMLQFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124761 SCANS=22325 60.544559 2586.0 66.748367 2697.0 130.064529 4348.0 134.292511 2548.0 215.080475 2640.0 347.506226 2622.0 418.01712 3607.0 436.026215 442935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124762 PEPMASS=364.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-bromo-6-chloro-3-(4-hydroxyphenyl)-4-methylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(O)cc2)c(=O)oc2c(Br)cc(Cl)cc12 INCHI=InChI=1S/C16H10BrClO3/c1-8-12-6-10(18)7-13(17)15(12)21-16(20)14(8)9-2-4-11(19)5-3-9/h2-7,19H,1H3 INCHIAUX=BMZMHUHJOZDHJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124762 SCANS=22326 55.018211 4499.0 64.728973 3028.0 65.038757 6648.0 68.997597 12136.0 80.63382 3232.0 91.05439 55287.0 94.04142 24712.0 99.672523 2901.0 103.054024 45687.0 105.033447 4473.0 107.048981 22245.0 111.043678 4260.0 115.053917 3409.0 118.041313 35111.0 119.048973 110555.0 119.057808 5852.0 121.02813 13784.0 131.049057 59488.0 136.007202 44199.0 138.427002 3176.0 141.540207 3119.0 147.04393 42552.0 152.002213 117745.0 164.001907 4033.0 165.009979 68740.0 165.069824 13793.0 166.077591 12663.0 167.084961 47308.0 177.069702 18475.0 178.077606 20416.0 179.085144 79298.0 179.99733 3819.0 181.064392 14305.0 186.023178 6273.0 188.917343 3808.0 189.069138 4468.0 194.072327 65557.0 195.08017 348864.0 199.030563 4497.0 201.046814 4834.0 202.01712 4194.0 202.054184 5590.0 202.924469 4776.0 205.064468 76994.0 206.072281 7558.0 207.080109 153032.0 212.038116 31149.0 213.045624 4906.0 214.054047 12112.0 214.925644 84050.0 215.025284 71708.0 216.032867 3443.0 218.92067 18350.0 221.059464 17664.0 222.067795 32339.0 222.931396 3623.0 223.074951 516391.0 226.926468 16849.0 229.041336 109551.0 230.048859 142005.0 230.920197 43838.0 231.01947 5674.0 232.898041 5115.0 239.024002 12704.0 240.033463 37831.0 241.040649 112618.0 242.048813 24287.0 242.920166 115384.0 243.021149 19671.0 243.928177 36274.0 244.899643 7506.0 251.070251 4598.0 257.002441 4720.0 257.012024 4987.0 257.035736 424132.0 258.043732 1474472.0 258.915192 77556.0 268.027283 5701.0 269.037231 5301.0 270.914764 4512.0 271.015228 17171.0 272.988007 3688.0 273.998718 7505.0 283.98291 4387.0 284.991425 3920.0 285.03064 5408.0 285.998993 11895.0 290.956421 17024.0 292.936005 5187.0 300.986725 27826.0 301.99295 116054.0 305.943146 14313.0 308.927734 6410.0 308.967072 111495.0 318.953583 7411.0 321.938385 84707.0 335.948303 4425.0 336.9617 86770.0 346.945709 52845.0 364.956696 3383894.0 424.217102 4286.0 552.757751 3488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124763 PEPMASS=362.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-bromo-6-chloro-3-(4-hydroxyphenyl)-4-methylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(-c2ccc(O)cc2)c(=O)oc2c(Br)cc(Cl)cc12 INCHI=InChI=1S/C16H10BrClO3/c1-8-12-6-10(18)7-13(17)15(12)21-16(20)14(8)9-2-4-11(19)5-3-9/h2-7,19H,1H3 INCHIAUX=BMZMHUHJOZDHJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124763 SCANS=22327 74.047997 3140.0 78.918633 5042712.0 99.925591 3858.0 117.034576 17245.0 142.992508 6153.0 191.04982 16441.0 192.988327 3398.0 198.982346 3533.0 199.031082 5445.0 204.90625 61265.0 219.044754 45878.0 227.026672 71126.0 228.90448 4774.0 229.006531 80248.0 239.027512 4248.0 247.039413 6136.0 254.012955 7553.0 255.021622 146856.0 272.955139 7276.0 276.611511 3340.0 276.972443 4765.0 298.97171 17271.0 320.931976 20788.0 334.947632 1589678.0 342.98056 36559.0 362.942596 3842040.0 480.67099 4022.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124764 PEPMASS=247.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12 INCHI=InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3 INCHIAUX=ZEIYNPAINVEWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124764 SCANS=22328 51.023571 2599.0 53.039051 18528.0 55.018299 18924.0 55.054771 22335.0 57.03389 4650.0 65.038902 5556.0 67.054642 43704.0 69.033997 4603.0 69.070107 17578.0 71.049568 58688.0 73.040787 2886.0 79.049881 4896.0 79.054573 92532.0 81.033836 28033.0 81.07019 219977.0 83.049263 6537.0 85.064743 4418.0 91.054413 169853.0 92.368263 5667.0 93.070038 92287.0 95.049316 35469.0 95.085617 15477.0 97.064903 62853.0 99.080307 5245.0 103.054283 54718.0 105.03331 5998.0 105.069946 204425.0 107.049156 187396.0 107.085617 29717.0 109.064903 43325.0 111.080727 6010.0 115.05426 58174.0 116.062012 14252.0 117.069901 238199.0 119.049347 6275.0 119.085564 78396.0 121.064774 41068.0 121.101013 4467.0 122.256859 2822.0 123.044258 22553.0 123.080322 13926.0 125.060478 2929.0 128.062164 71420.0 129.058853 6052.0 129.069901 229494.0 130.077896 25573.0 131.049332 86345.0 131.085587 496859.0 133.065033 41087.0 133.101196 136091.0 135.044113 6503.0 135.080353 16379.0 137.060043 5494.0 141.06987 114614.0 142.077744 149446.0 143.085556 256150.0 144.093277 64339.0 145.064804 111503.0 145.10112 86033.0 146.072754 4766.0 147.080566 27981.0 147.116653 19485.0 149.059509 13677.0 149.095856 17713.0 151.075058 10312.0 152.061432 3194.0 153.06955 50596.0 154.077637 54747.0 155.061676 4531.0 155.085571 132927.0 156.093628 5745.0 157.065292 8980.0 157.101227 387058.0 158.072556 6125.0 158.109573 6913.0 159.080673 103329.0 159.116791 321723.0 161.059784 61137.0 161.096085 14294.0 161.132629 4725.0 163.075241 15534.0 165.07016 5443.0 165.092331 3919.0 166.078033 5958.0 167.085373 28576.0 168.093399 159527.0 169.101227 61541.0 171.080566 38052.0 171.116562 6713.0 172.088593 23358.0 173.05983 10946.0 173.096252 36057.0 173.132645 50952.0 175.075607 56341.0 175.111893 56948.0 177.091461 26757.0 178.077667 14377.0 181.063568 5610.0 181.101227 22015.0 183.116852 501598.0 185.096069 46942.0 185.132538 14163.0 186.104141 13613.0 187.075455 44968.0 187.111755 272006.0 189.090576 38336.0 193.101288 36654.0 196.088531 16870.0 200.495941 3224.0 201.127396 277169.0 203.106583 58230.0 205.122162 46259.0 211.11171 90311.0 213.009186 3473.0 219.038971 11455.0 219.137344 22481.0 229.096283 7035.0 229.122223 243065.0 247.070633 197471.0 247.132629 416566.0 342.336487 2903.0 492.538635 3286.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124765 PEPMASS=309.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12 INCHI=InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3 INCHIAUX=ZEIYNPAINVEWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124765 SCANS=22329 72.698418 2190.0 92.380333 2104.0 94.255379 2217.0 104.28743 2743.0 104.954132 4322.0 127.674873 2254.0 178.949173 2855.0 204.989365 3594.0 266.964935 2350.0 273.395447 2038.0 278.240509 2350.0 288.605194 2993.0 309.134277 2901.0 325.37616 2254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124766 PEPMASS=299.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="10,12-dihydroxy-9-methyl-4,13-dimethylene-6-oxatricyclo[7.4.0.0<3,7>]tridecan- 5-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12 INCHI=InChI=1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3 INCHIAUX=ZEIYNPAINVEWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124766 SCANS=22330 56.54063 1961.0 66.751007 1971.0 69.654243 1898.0 91.68013 2223.0 92.381531 2418.0 92.389267 3289.0 93.070297 2475.0 170.986511 3282.0 298.996948 3136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124767 PEPMASS=454.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-bromophenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=JSUQFTGQEWFVFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124767 SCANS=22331 78.913422 5024.0 78.918648 155950.0 79.113518 2762.0 82.413879 3054.0 85.357384 2909.0 109.287178 2987.0 110.67942 3393.0 112.985542 3678.0 116.05056 3043.0 118.673508 2822.0 124.1278 2945.0 128.050537 375032.0 130.065979 9124.0 131.037888 14954.0 136.235214 3410.0 142.066467 29279.0 144.045517 51983.0 146.061218 31079.0 156.045532 80324.0 157.053253 149539.0 158.02446 10580.0 158.061676 3965.0 159.031708 3477.0 169.960983 85802.0 172.040451 106169.0 174.055756 37331.0 176.035568 13758.0 183.032227 11233.0 184.040359 443068.0 185.048203 11957.0 196.064926 10687.0 199.087967 6741.0 201.103745 5302.0 214.123032 5248.0 215.083054 12075.0 215.117584 24680.0 220.675476 2965.0 225.1026 21657.0 229.134583 47372.0 243.113968 326742.0 255.076767 3184.0 257.129791 91920.0 259.108521 45077.0 283.108887 98319.0 454.077698 1105154.0 738.295898 3601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124768 PEPMASS=456.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-bromophenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=JSUQFTGQEWFVFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124768 SCANS=22332 70.065536 5826.0 72.044853 64537.0 72.081177 11246.0 86.096733 86205.0 100.075813 231831.0 104.284416 2816.0 105.057533 3735.0 128.049286 4878.0 130.065277 55591.0 130.075256 5265.0 133.052383 24446.0 143.072662 5008.0 146.060425 3900.0 155.060486 43579.0 156.044373 13068.0 156.081482 3320.0 157.052582 18594.0 157.075638 3372.0 158.060165 78082.0 158.096481 75330.0 161.046936 3579.0 183.092621 4323.0 184.099579 134314.0 185.107391 16101.0 186.054749 36459.0 201.101654 10302.0 213.13858 21483.0 216.089005 72273.0 220.218353 2869.0 227.080994 21110.0 228.088776 3832.0 229.097061 6468.0 229.133469 22027.0 245.128418 348137.0 257.128387 509176.0 275.137543 4268.0 285.123322 899686.0 298.1539 21513.0 373.705353 2919.0 456.055023 4053.0 456.122498 9488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124769 PEPMASS=478.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-bromophenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=JSUQFTGQEWFVFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124769 SCANS=22333 63.55479 2891.0 80.98098 2472.0 82.397362 3392.0 90.65844 2399.0 100.075363 3625.0 118.655212 3217.0 136.204361 2624.0 151.797546 2968.0 194.332443 2447.0 257.128265 3816.0 406.999939 18159.0 460.06134 6573.0 478.073608 2014156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124770 PEPMASS=500.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-bromophenyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-11-6-5-10-17(18)19)14-20(27)24-16-9-7-8-15(23)12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=JSUQFTGQEWFVFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124770 SCANS=22334 82.418411 3097.0 84.947021 2768.0 88.495041 2356.0 92.401497 3259.0 112.985657 15093.0 117.924713 2521.0 128.050705 6093.0 152.894043 2119.0 167.587173 2533.0 184.040085 4859.0 193.915024 2923.0 243.114029 6072.0 311.511078 3332.0 347.483368 2612.0 454.079865 22415.0 463.729675 2588.0 518.605652 2733.0 785.992859 2520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124771 PEPMASS=440.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(3-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-6-5-7-12(22)10-11)16-18(28-19(17)23)13-8-3-4-9-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=MRNXGEXTEVMGJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124771 SCANS=22335 53.047401 2461.0 56.60685 2289.0 57.51215 2896.0 65.998077 541926.0 78.563957 2663.0 84.008537 4036.0 86.498016 2603.0 92.396622 3035.0 107.550011 2323.0 112.040382 368009.0 117.034523 53265.0 161.024307 180177.0 209.342484 6963.0 235.926559 12586.0 285.089508 2833.0 393.972321 12023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124772 PEPMASS=442.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(3-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1 INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-6-5-7-12(22)10-11)16-18(28-19(17)23)13-8-3-4-9-14(13)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=MRNXGEXTEVMGJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124772 SCANS=22336 50.01564 3171.0 51.02346 3219.0 53.038952 15154.0 55.01836 2938.0 65.038879 26803.0 68.01339 39472.0 68.99749 20975.0 82.399033 3721.0 86.023842 116643.0 91.054138 6052.0 92.37989 3224.0 93.033447 11692.0 95.049309 39389.0 105.033493 5910.0 111.043343 3678.0 114.054817 75527.0 121.028343 398215.0 127.041397 6118.0 129.057419 31936.0 130.948929 4232.0 139.038757 13851.0 140.048981 5672.0 154.077499 89293.0 155.036469 5358.0 163.038742 206274.0 165.070129 4280.0 166.078247 3641.0 168.044373 3631.0 178.076965 3835.0 180.964508 6784.0 181.064774 18249.0 182.072083 26997.0 182.943542 146846.0 191.033722 67367.0 194.07254 31094.0 205.062973 4222.0 205.959305 11067.0 206.072403 6167.0 206.945084 4064.0 207.028397 26172.0 207.72731 18420.0 207.975418 27189.0 208.959351 19284.0 212.033676 13479.0 214.04866 3890.0 221.059448 169708.0 222.067703 35831.0 233.954544 48587.0 234.938995 21115.0 240.028503 56049.0 245.08548 3352.0 247.970078 18478.0 249.054153 681157.0 250.061905 242285.0 251.964706 7288.0 252.948822 53337.0 257.954803 7082.0 258.040192 6939.0 260.990234 51513.0 261.998627 3214.0 262.060272 5869.0 270.055634 3220.0 275.965485 18801.0 279.994965 3533.0 286.069672 33585.0 288.063477 3371.0 298.048889 4563.0 299.056763 4413.0 300.984528 13836.0 315.857483 3319.0 316.061768 20453.0 317.066956 3758.0 327.749237 4256.0 328.97998 451124.0 367.991699 6200.0 368.975616 3519.0 377.97525 6271.0 395.985931 742090.0 442.027924 92201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124773 PEPMASS=426.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OETMNDQEYVELFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124773 SCANS=22337 59.013329 3772.0 59.499401 2378.0 62.21069 3060.0 62.99313 2347.0 72.223747 3251.0 92.376572 2526.0 94.95858 2480.0 100.076477 3324.0 110.04097 35044.0 116.050537 28655.0 127.157944 3004.0 128.050461 123883.0 130.066162 127454.0 132.045105 5176.0 142.029816 3696.0 142.065155 9963.0 144.045258 105869.0 144.081299 4393.0 148.777374 2697.0 156.045303 5387.0 156.069046 13842.0 157.077118 13237.0 158.048111 64786.0 158.061127 115107.0 160.040512 21820.0 172.04007 26134.0 174.055847 10277.0 176.071686 35975.0 181.177032 2590.0 183.092499 3684.0 184.040451 24180.0 197.107895 20032.0 199.104431 4779.0 199.124313 72506.0 201.103622 6144.0 202.05069 25790.0 213.102982 84144.0 215.118759 12300.0 227.274887 2534.0 229.098328 70560.0 230.329681 2652.0 234.861359 2535.0 243.114029 5673.0 245.093491 6414.0 251.766159 3406.0 269.093903 30111.0 275.103577 5856.0 295.089111 57552.0 380.141541 659126.0 398.215759 2731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124774 PEPMASS=440.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OETMNDQEYVELFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124774 SCANS=22338 66.740883 2797.0 82.399384 2820.0 92.37738 2601.0 100.538902 3056.0 107.251717 2787.0 108.735924 2688.0 116.050232 18541.0 118.650269 2885.0 124.056801 12327.0 128.050339 77011.0 128.060211 4521.0 130.065994 75419.0 130.07637 3071.0 132.045837 3354.0 140.076309 2903.0 142.065964 5555.0 143.061768 2815.0 144.045197 61738.0 144.082596 2646.0 153.770401 2741.0 156.044998 3026.0 156.069305 6075.0 157.077484 5662.0 158.048309 30290.0 158.061493 67283.0 160.040741 13544.0 172.040649 16857.0 174.057007 3326.0 176.071487 23172.0 183.094101 3390.0 184.040619 11280.0 197.108795 11028.0 199.123688 48427.0 201.104218 12612.0 202.051285 3155.0 208.896378 3201.0 208.916336 5726.0 213.102814 47188.0 215.119232 4484.0 224.436386 3264.0 229.097717 45180.0 235.925888 4937.0 243.113876 4274.0 245.093002 5155.0 269.093475 4800.0 275.103699 11451.0 309.103668 29599.0 394.156891 368425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124775 PEPMASS=382.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OETMNDQEYVELFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124775 SCANS=22339 60.307449 2517.0 70.065178 3175.0 77.419762 2624.0 86.06012 14955.0 98.052399 2401.0 104.274002 2527.0 128.049332 59573.0 130.065109 202014.0 132.079514 2858.0 133.052155 10225.0 133.509354 2713.0 144.044571 21012.0 146.060013 107193.0 156.044205 14599.0 157.075851 12687.0 158.045319 4121.0 158.060028 112363.0 173.070923 14976.0 186.054871 13125.0 187.123215 4091.0 199.050674 2744.0 201.06604 13320.0 214.155838 3156.0 215.118256 10505.0 231.086533 6221.0 231.11261 189204.0 243.112564 143353.0 271.1073 544042.0 284.139404 10087.0 316.818176 2928.0 398.595245 2976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124776 PEPMASS=404.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C21H20FN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=OETMNDQEYVELFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124776 SCANS=22340 50.460079 2090.0 73.547493 2547.0 75.007523 2260.0 76.142509 2332.0 77.811409 2753.0 80.811409 2675.0 82.387413 2979.0 92.366203 2660.0 130.065414 3147.0 135.884003 2837.0 136.189301 2336.0 158.693665 2566.0 243.114197 3130.0 271.110077 4935.0 295.95697 2807.0 316.865967 3198.0 386.125519 4283.0 404.137421 1103607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124777 PEPMASS=245.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[1-carbamoyl-2-(4-hydroxyphenyl)ethyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc(O)cc1)C(=N)O INCHI=InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14) INCHIAUX=RJNKBEQRBIJDNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124777 SCANS=22341 60.433781 2126.0 60.469311 2772.0 68.083023 2163.0 75.718498 2530.0 95.966087 2981.0 107.049149 19534.0 114.591293 2645.0 122.527359 2425.0 141.937454 2591.0 224.753265 2365.0 228.062759 4536.0 231.652512 2327.0 244.103485 2666.0 245.089264 3469590.0 255.480331 3574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124778 PEPMASS=221.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[1-carbamoyl-2-(4-hydroxyphenyl)ethyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc(O)cc1)C(=N)O INCHI=InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14) INCHIAUX=RJNKBEQRBIJDNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124778 SCANS=22342 56.797298 2873.0 58.029362 252422.0 59.013561 3763.0 70.029427 31905.0 71.024719 12620.0 73.040451 3960415.0 76.937187 2916.0 78.013977 3552.0 86.024582 117507.0 92.389023 2979.0 96.032547 3496.0 97.040718 728161.0 98.024727 33922.0 113.035744 189144.0 115.051323 3086923.0 119.050148 102871.0 136.223633 3166.0 159.041687 6772.0 162.056137 843332.0 176.072159 21416.0 179.082901 16431.0 196.73143 3450.0 209.419266 6885.0 221.093292 1514761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124779 PEPMASS=223.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[1-carbamoyl-2-(4-hydroxyphenyl)ethyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc(O)cc1)C(=N)O INCHI=InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14) INCHIAUX=RJNKBEQRBIJDNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124779 SCANS=22343 54.405731 1958.0 73.047096 4396.0 91.054237 140732.0 107.049683 3841.0 109.03405 2381.0 109.065277 2726.0 118.065193 9980.0 118.645401 3011.0 119.049049 187106.0 134.673462 2398.0 136.075607 1574656.0 148.950394 2416.0 176.981003 10110.0 178.086029 597216.0 181.096207 3770.0 206.080826 50663.0 209.011368 18839.0 223.063126 28669.0 225.042526 194397.0 227.021759 67414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124780 PEPMASS=267.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[1-carbamoyl-2-(4-hydroxyphenyl)ethyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(Cc1ccc(O)cc1)C(=N)O INCHI=InChI=1S/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14) INCHIAUX=RJNKBEQRBIJDNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124780 SCANS=22344 55.167839 2230.0 58.02951 3519.0 73.040443 151656.0 92.393089 3488.0 97.040833 39398.0 115.051308 117373.0 115.060364 4712.0 142.670715 2360.0 162.055908 29117.0 180.366379 2298.0 183.511276 2518.0 211.860321 2136.0 221.093262 299521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124781 PEPMASS=271.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroepiandrosterone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124781 SCANS=22345 53.03907 5643.0 55.054699 28984.0 57.070549 4322.0 67.00383 2936.0 67.054581 94456.0 69.070297 29071.0 71.049637 4474.0 73.695511 2487.0 79.054428 108365.0 79.05938 4388.0 81.070084 171780.0 83.049393 6431.0 83.085716 53024.0 84.959801 6532.0 85.065178 4721.0 91.054222 110765.0 92.365753 3069.0 93.069946 155515.0 95.048866 4388.0 95.08548 110216.0 97.064781 224170.0 97.101227 3653.0 97.925148 2579.0 105.069817 170614.0 107.085403 105781.0 109.047768 2833.0 109.064819 6562.0 109.101097 68836.0 111.080521 11236.0 115.054459 3159.0 117.069748 44945.0 119.085472 130017.0 121.101021 66067.0 121.110619 3419.0 123.080048 22034.0 123.116074 4237.0 128.0616 5871.0 129.069656 55653.0 130.078094 4284.0 131.085403 115095.0 133.101135 107669.0 135.116608 64390.0 137.095825 25995.0 141.069595 22754.0 142.07785 21584.0 143.065689 3273.0 143.08551 92095.0 144.093811 5724.0 145.10112 152868.0 145.114014 5902.0 147.079987 3928.0 147.116714 140702.0 149.096191 16677.0 149.132584 22153.0 151.112274 4038.0 154.078934 4796.0 155.085236 51081.0 156.09346 12003.0 157.101089 134158.0 159.116638 160182.0 161.095551 34492.0 161.132187 71832.0 163.111908 12359.0 167.085724 3451.0 168.093216 3980.0 169.101089 59550.0 171.116592 130622.0 173.132446 42445.0 175.112427 26047.0 175.148041 66485.0 177.12767 11096.0 181.102127 3504.0 182.107864 19860.0 183.116959 65374.0 184.125122 4809.0 185.132248 69598.0 187.111267 4568.0 187.148407 14705.0 189.127182 51685.0 195.117157 11658.0 196.12442 11144.0 197.132278 154469.0 198.140488 5339.0 199.148041 17867.0 201.163986 3784.0 203.143188 5531.0 210.141144 3606.0 211.147797 65514.0 212.156555 3589.0 213.163589 146385.0 215.14357 14056.0 215.166214 3256.0 223.148117 6703.0 224.156418 4608.0 225.163666 25506.0 227.17897 35528.0 229.195557 11345.0 238.171906 16163.0 243.210999 4813.0 247.232773 2868.0 253.194717 373119.0 256.181427 20997.0 271.206299 827496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124782 PEPMASS=289.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dehydroepiandrosterone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O INCHI=InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=FMGSKLZLMKYGDP-USOAJAOKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124782 SCANS=22346 54.155392 2328.0 55.054779 3048.0 67.054573 22068.0 67.422913 2223.0 69.070168 12932.0 71.049591 3888.0 72.044899 2708.0 79.054367 24737.0 81.070107 72372.0 82.380417 2931.0 83.049057 2919.0 83.085358 3109.0 84.959717 5161.0 90.97673 63839.0 91.05423 34780.0 93.069977 27957.0 95.085403 25414.0 97.064713 33236.0 99.044022 4334.0 103.411613 2250.0 104.26178 3041.0 105.069748 39178.0 107.085617 20780.0 109.101334 5521.0 110.945457 2271.0 117.069687 15140.0 119.08551 21153.0 121.101028 10985.0 129.069672 16027.0 131.085342 42734.0 133.101044 51865.0 135.116623 29478.0 136.178101 2763.0 137.096329 5367.0 142.077667 4970.0 143.085449 31360.0 145.100967 55644.0 147.116684 31820.0 151.112106 2750.0 155.085587 18390.0 156.093002 5343.0 157.101089 65912.0 158.963043 2997.0 159.116745 43425.0 161.096512 2675.0 161.133438 3573.0 163.111847 5024.0 169.100723 25483.0 171.116745 58559.0 173.132156 31766.0 175.147644 9067.0 182.108673 11069.0 183.117111 22853.0 185.132751 25595.0 187.147202 3576.0 197.132355 70120.0 198.139252 5883.0 199.146515 3209.0 201.162018 4164.0 209.042633 2405.0 211.146683 18940.0 213.16362 136553.0 220.934387 32804.0 225.16362 10683.0 229.157166 4908.0 231.17395 47060.0 253.19455 134239.0 271.20517 147223.0 288.917908 2631.0 289.080383 4732.0 289.179626 6518.0 289.214966 58914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124783 PEPMASS=412.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C20H18FN3O3/c1-12-7-8-13(9-16(12)21)23-18(25)11-24-17-6-4-3-5-14(17)15(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=NHIJPYLRSMZHBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124783 SCANS=22347 53.57325 2486.0 59.013321 3295.0 59.145821 2470.0 72.489777 2798.0 101.523293 2776.0 103.594856 2283.0 104.289627 3044.0 115.054779 5101.0 116.050873 24099.0 124.056671 34829.0 128.050674 72957.0 130.066086 96805.0 136.210205 3956.0 142.066132 10837.0 144.045425 192738.0 156.045654 10518.0 156.069275 19316.0 158.048309 92175.0 158.061432 66971.0 160.040115 11833.0 169.077026 21232.0 171.092621 74414.0 172.040634 13800.0 173.072113 16694.0 174.056168 4454.0 176.071091 27344.0 182.048828 3470.0 184.040314 16062.0 185.072128 96508.0 187.087372 10938.0 201.06691 80310.0 202.05069 16647.0 204.08548 3016.0 215.083618 4470.0 217.062576 12513.0 241.061569 24136.0 289.098541 4829.0 309.104523 20572.0 366.125916 504063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124784 PEPMASS=366.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C20H18FN3O3/c1-12-7-8-13(9-16(12)21)23-18(25)11-24-17-6-4-3-5-14(17)15(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=NHIJPYLRSMZHBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124784 SCANS=22348 58.02916 7896.0 59.013279 27878.0 72.045067 19039.0 73.955727 4092.0 86.492767 3372.0 87.92498 4589.0 91.393929 3432.0 92.050217 14632.0 92.377907 3870.0 93.034279 3508.0 103.919937 6501.0 104.050491 4852.0 104.098396 3591.0 106.030838 3521.0 115.055122 29830.0 116.050507 225953.0 118.065804 13793.0 120.917503 3064.0 124.056709 199797.0 124.066963 6827.0 128.050568 727513.0 130.066162 690034.0 130.075104 10531.0 131.037613 7093.0 132.045258 21270.0 141.045181 5026.0 142.029785 12465.0 142.066193 72973.0 143.061127 41453.0 144.045456 1706119.0 146.024002 7440.0 146.061462 24720.0 150.384232 3238.0 156.045853 80214.0 156.069122 122776.0 157.052841 6496.0 158.048248 530596.0 158.061264 461429.0 160.040329 267016.0 164.051498 42675.0 167.061707 37425.0 169.077087 124139.0 171.092804 472750.0 172.040405 159487.0 172.076523 13324.0 173.07196 366051.0 174.056046 52766.0 174.956253 7626.0 176.071579 114161.0 182.048828 31573.0 183.056412 4768.0 184.040527 94918.0 185.072037 356724.0 186.055832 7046.0 187.087646 57519.0 188.035309 4452.0 197.07164 21440.0 201.067032 546168.0 202.051025 157462.0 215.082581 124973.0 215.104965 6135.0 217.061798 240167.0 228.030304 7108.0 241.061966 234084.0 247.073364 6133.0 257.071503 3202.0 259.072662 15165.0 263.11908 4712.0 277.098389 4623.0 282.765839 3381.0 289.098358 194486.0 296.356537 3383.0 297.89679 4786.0 303.074127 3904.0 309.104523 294565.0 366.126038 1264006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124785 PEPMASS=390.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C20H18FN3O3/c1-12-7-8-13(9-16(12)21)23-18(25)11-24-17-6-4-3-5-14(17)15(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=NHIJPYLRSMZHBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124785 SCANS=22349 59.541061 2275.0 60.534599 2058.0 73.946747 4027.0 94.676498 2430.0 129.150284 2787.0 130.065506 8887.0 136.466431 2677.0 203.081924 3733.0 211.421783 2586.0 215.080185 5659.0 243.075546 3605.0 350.129761 3470.0 372.111938 16437.0 390.121735 1428514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124786 PEPMASS=368.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluoro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)c(F)c2)c2ccccc12 INCHI=InChI=1S/C20H18FN3O3/c1-12-7-8-13(9-16(12)21)23-18(25)11-24-17-6-4-3-5-14(17)15(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=NHIJPYLRSMZHBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124786 SCANS=22350 50.468578 2312.0 58.02914 37062.0 66.926208 2838.0 74.654907 2409.0 84.959824 2736.0 87.167557 2617.0 88.536926 2387.0 92.371429 2896.0 93.75058 2376.0 104.277153 3595.0 105.056778 3492.0 128.049286 61958.0 130.065018 161767.0 133.052032 20908.0 144.04422 5591.0 146.059998 65107.0 156.043518 4962.0 158.060104 90810.0 159.090744 5202.0 161.046799 2924.0 171.091309 4374.0 187.086029 16465.0 203.081253 225967.0 211.812134 2684.0 215.081192 166844.0 215.422806 2571.0 230.664642 2462.0 243.076065 435854.0 256.107513 4629.0 285.716949 2630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124787 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Hydroxyphenylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11) INCHIAUX=YBPAYPRLUDCSEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124787 SCANS=22351 51.023731 3610.0 51.57946 2766.0 53.039139 4663.0 53.939339 3373.0 58.02914 3640.0 70.941833 5446.0 73.968483 3665.0 77.038597 6517.0 79.054337 59246.0 92.049667 4346.0 92.900146 13437.0 95.049271 10947.0 106.041473 5286.0 106.065041 44348.0 106.763222 14693.0 107.048988 12064525.0 107.336227 13647.0 123.964958 3119.0 133.949844 6766.0 134.059769 295738.0 135.043442 31204.0 137.034439 3571.0 144.054169 3557.0 151.938477 6902.0 151.961456 5760.0 152.070282 1364164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124788 PEPMASS=174.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Hydroxyphenylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11) INCHIAUX=YBPAYPRLUDCSEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124788 SCANS=22352 53.939659 3217.0 70.888924 1843.0 72.081207 4627.0 80.193031 1827.0 93.001289 2046.0 118.677513 2653.0 132.080185 3121.0 174.05249 38096.0 174.12735 12695.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124789 PEPMASS=150.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Hydroxyphenylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C8H9NO2/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4,10H,5H2,(H2,9,11) INCHIAUX=YBPAYPRLUDCSEY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124789 SCANS=22353 57.923111 1973.0 73.983803 3149.0 83.214943 1985.0 106.042099 3931.0 107.049973 8301.0 108.021507 8282.0 123.046272 2736.0 150.042328 2575.0 150.056046 65268.0 158.043533 2322.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124790 PEPMASS=410.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16FN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ORYKUJWQQIAIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124790 SCANS=22354 60.25473 2416.0 77.907898 2744.0 82.383713 3287.0 102.92688 3239.0 105.52076 2876.0 118.065109 3110.0 124.055496 5509.0 130.064789 19770.0 135.883408 3268.0 145.075546 4694.0 148.075592 2728.0 150.036667 5803.0 157.075623 11532.0 158.060226 6873.0 159.066895 4243.0 162.03688 117600.0 164.05246 14337.0 169.075012 6681.0 172.086395 37638.0 174.037781 3909.0 175.032349 6969.0 184.086777 12714.0 185.093262 2845.0 189.047653 96777.0 190.031799 113019.0 193.042786 55990.0 198.066345 5810.0 202.042953 23284.0 205.479874 3039.0 206.190964 2634.0 211.074158 4359.0 212.081375 367003.0 213.088638 29802.0 216.058823 72141.0 217.042496 6053.0 228.057434 3409.0 230.011444 5892.0 230.037781 183126.0 237.076538 4679.0 238.083939 36819.0 244.053268 1024869.0 248.023956 2932.0 253.053589 6998.0 256.041809 4933.0 257.04834 76453.0 262.063354 31642.0 271.038269 9578.0 271.064026 506194.0 299.058899 1332819.0 365.422333 3023.0 387.034576 3434.0 410.107208 18298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124791 PEPMASS=408.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16FN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ORYKUJWQQIAIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124791 SCANS=22355 57.975151 59772.0 65.014023 67271.0 65.998154 36335.0 92.02523 39239.0 93.008957 5161.0 96.986427 3530.0 99.945396 2544.0 103.415871 3120.0 104.278328 2639.0 131.060593 3153.0 136.196732 3523.0 149.028412 39980.0 154.013016 14816.0 155.061554 395802.0 156.056488 6025.0 162.001862 56350.0 177.792267 2445.0 182.008179 144910.0 182.072083 22156.0 187.034592 22809.0 197.059158 30008.0 198.066864 6148.0 208.765228 8566.0 214.044586 5711.0 216.044464 5095.0 225.078186 264037.0 228.023911 10632.0 236.069519 3649.0 237.080063 2645.0 241.074036 5586.0 255.034439 111329.0 256.042297 147597.0 256.072327 5592.0 257.050262 146468.0 269.050446 9981.0 271.065765 34717.0 297.042297 21251.0 325.39975 2756.0 334.110931 53502.0 408.093262 231825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124792 PEPMASS=432.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(F)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16FN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=ORYKUJWQQIAIMG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124792 SCANS=22356 58.567001 2379.0 66.663902 2686.0 66.734108 2764.0 68.680443 2190.0 70.244904 2432.0 80.534523 2557.0 119.764687 2744.0 140.033508 2608.0 140.047943 2613.0 157.950821 2712.0 190.220139 2899.0 249.074142 4790.0 279.030151 50430.0 280.038666 13061.0 321.039124 3494.0 432.089142 2435834.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124793 PEPMASS=599.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yloxy]-2H-3,4,5,6-te trahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)ccc3c2=O)cc1 INCHI=InChI=1S/C30H30O13/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(43-25)42-21-10-11-22-24(12-21)38-13-23(26(22)35)19-6-8-20(36-5)9-7-19/h6-13,25,27-30H,14H2,1-5H3 INCHIAUX=FTCLAIAXKAGMBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124793 SCANS=22357 53.039028 14688.0 57.050209 3416.0 80.942619 3232.0 81.033684 118928.0 88.359291 3340.0 95.55011 3036.0 97.028389 62689.0 99.044373 5184.0 107.049011 61532.0 109.028343 392486.0 118.032089 4042.0 118.0411 93087.0 123.043556 4435.0 127.038803 156331.0 127.0494 5056.0 133.064575 15284.0 136.014893 6881.0 136.211868 3758.0 137.023239 38347.0 139.039093 18298.0 154.025803 48111.0 156.056931 13399.0 163.038971 16451.0 169.049515 68798.0 170.073578 13157.0 181.064774 21985.0 182.072311 16652.0 183.079346 4688.0 185.096069 3909.0 197.058884 38560.0 198.066711 32403.0 213.090622 234809.0 225.054306 20760.0 226.06192 125713.0 237.054276 195527.0 241.085892 6440.0 253.049118 159105.0 254.056946 289718.0 269.080292 2657832.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124794 PEPMASS=621.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3,4,5-triacetyloxy-6-[3-(4-methoxyphenyl)-4-oxochromen-7-yloxy]-2H-3,4,5,6-te trahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2coc3cc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)ccc3c2=O)cc1 INCHI=InChI=1S/C30H30O13/c1-15(31)37-14-25-27(39-16(2)32)28(40-17(3)33)29(41-18(4)34)30(43-25)42-21-10-11-22-24(12-21)38-13-23(26(22)35)19-6-8-20(36-5)9-7-19/h6-13,25,27-30H,14H2,1-5H3 INCHIAUX=FTCLAIAXKAGMBI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124794 SCANS=22358 68.733124 2881.0 81.033363 14806.0 81.940224 3062.0 97.028191 5969.0 109.028221 51563.0 127.038887 16985.0 169.048615 14209.0 191.03006 3391.0 211.060196 5655.0 224.113708 3238.0 233.04187 15509.0 251.051788 59953.0 269.081299 22758.0 291.062134 609264.0 293.063019 39888.0 332.087982 12350.0 353.08313 139091.0 561.135742 79864.0 621.156738 1088229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124795 PEPMASS=226.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-amino-3-indol-3-ylazoline-2,5-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(c2c[nH]c3ccccc23)C(O)=NC1=O INCHI=InChI=1S/C12H9N3O2/c13-10-9(11(16)15-12(10)17)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H,(H3,13,15,16,17) INCHIAUX=YNJWIMKSTXVCFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124795 SCANS=22359 53.889488 2055.0 54.114559 2488.0 61.59174 2535.0 64.389488 2338.0 66.513741 2072.0 68.834396 2313.0 69.008987 13354.0 74.067039 2517.0 82.413513 2790.0 87.924896 3983.0 108.985878 2381.0 109.125076 2153.0 115.565559 2087.0 116.050209 2434.0 122.894302 9298.0 128.050308 9266.0 136.910004 4137.0 141.912537 10079.0 146.060883 16100.0 153.045746 33052.0 154.05368 97204.0 155.061508 599847.0 156.045547 129609.0 165.045349 15180.0 166.048325 3991.0 174.056107 10883.0 181.041901 4088.0 182.072021 5204.0 183.056427 3227.0 199.050827 9660.0 226.062469 1232463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124796 PEPMASS=228.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-3-indol-3-ylazoline-2,5-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(c2c[nH]c3ccccc23)C(O)=NC1=O INCHI=InChI=1S/C12H9N3O2/c13-10-9(11(16)15-12(10)17)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H,(H3,13,15,16,17) INCHIAUX=YNJWIMKSTXVCFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124796 SCANS=22360 51.60091 2230.0 55.934978 25017.0 57.070492 2512.0 74.464256 2609.0 81.54953 2550.0 82.407494 2624.0 90.948013 10562.0 105.042763 2533.0 105.934769 5376.0 108.831146 2320.0 113.963463 3683.0 117.057617 8840.0 118.065353 88495.0 118.967529 2969.0 123.945679 3066.0 128.049988 2813.0 128.950867 5454.0 130.065292 55985.0 132.044266 5904.0 132.068268 10586.0 133.048691 4630.0 133.076187 4912.0 145.076263 177063.0 155.060547 473469.0 156.044891 4786.0 156.067337 13358.0 157.076279 225018.0 163.940598 15081.0 172.087082 353512.0 181.951187 5094.0 182.071548 20642.0 183.055496 187474.0 184.087265 5380.0 185.071213 44924.0 186.95639 13539.0 200.081772 47085.0 201.065247 11613.0 208.961105 5898.0 210.066238 5158.0 211.049301 9572.0 214.964371 2493.0 227.065125 4971.0 228.076767 1085491.0 228.23204 41271.0 229.057999 3761.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124797 PEPMASS=227.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-amino-3-indol-3-ylazoline-2,5-dione CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1=C(c2c[nH]c3ccccc23)C(O)=NC1=O INCHI=InChI=1S/C12H9N3O2/c13-10-9(11(16)15-12(10)17)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H,(H3,13,15,16,17) INCHIAUX=YNJWIMKSTXVCFY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124797 SCANS=22361 57.21476 2305.0 59.626331 2462.0 90.976936 4122.0 104.049507 11574.0 105.057983 9006.0 117.05748 39393.0 127.041641 5933.0 128.049377 3785.0 129.056885 4141.0 130.053024 10211.0 130.065369 12983.0 132.044617 263193.0 132.067825 21123.0 133.052109 22401.0 134.060379 3709.0 141.056625 4340.0 143.060501 4930.0 144.044113 5762.0 144.068253 3735.0 145.052216 2987.0 154.052643 77673.0 155.060699 118740.0 156.046173 3914.0 156.068436 138398.0 157.052353 34575.0 158.047882 9725.0 159.055328 16204.0 161.047333 52517.0 168.04483 89461.0 169.040131 8850.0 170.071625 24948.0 171.055756 9799.0 182.047729 268042.0 182.070282 12056.0 183.055908 12735.0 184.062851 13365.0 186.042435 3462.0 198.065216 8122.0 199.05014 2669.0 199.073669 18767.0 200.058441 60489.0 210.04277 56644.0 225.053787 2806.0 226.061325 157613.0 227.069153 1243783.0 228.053955 19682.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124798 PEPMASS=407.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-({N-[2-(ethoxycarbonyl)phenyl]carbamoyl}carbonylamino)benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(=O)OCC INCHI=InChI=1S/C20H20N2O6/c1-3-27-19(25)13-9-5-7-11-15(13)21-17(23)18(24)22-16-12-8-6-10-14(16)20(26)28-4-2/h5-12H,3-4H2,1-2H3,(H,21,23)(H,22,24) INCHIAUX=NSSFSSGVOUOLBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124798 SCANS=22362 57.51376 3187.0 82.395012 4158.0 124.301682 2743.0 160.11322 2973.0 188.067856 32541.0 214.04747 52757.0 217.993317 2692.0 361.078949 43546.0 379.089386 13581.0 379.212067 12500.0 385.434082 2752.0 407.120544 2363005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124799 PEPMASS=385.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-({N-[2-(ethoxycarbonyl)phenyl]carbamoyl}carbonylamino)benzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(=O)OCC INCHI=InChI=1S/C20H20N2O6/c1-3-27-19(25)13-9-5-7-11-15(13)21-17(23)18(24)22-16-12-8-6-10-14(16)20(26)28-4-2/h5-12H,3-4H2,1-2H3,(H,21,23)(H,22,24) INCHIAUX=NSSFSSGVOUOLBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124799 SCANS=22363 62.005692 2191.0 62.783611 2331.0 90.033943 40037.0 92.371323 2753.0 97.407204 3357.0 120.044434 19882.0 121.028152 2523.0 136.192612 3035.0 146.023514 849145.0 148.038712 25134.0 150.963638 2439.0 157.550339 2731.0 164.033859 29983.0 185.376755 2813.0 192.065308 45052.0 231.161484 2581.0 265.03537 4628.0 265.06012 262308.0 293.055054 310634.0 339.096954 46846.0 385.290863 16819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124800 PEPMASS=523.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haploperoside C CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 INCHIAUX=FCIZPHNZRNLUJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124800 SCANS=22364 54.19025 3514.0 62.936531 2899.0 91.556602 4062.0 92.363403 3866.0 98.178719 2930.0 117.924942 2795.0 125.173409 2956.0 130.002472 2726.0 147.974701 3207.0 192.877792 2966.0 210.338821 3616.0 215.031281 74526.0 296.586487 3180.0 331.099548 79213.0 377.079987 4557.0 523.141602 3586228.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124801 PEPMASS=545.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Haploperoside C CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 INCHIAUX=FCIZPHNZRNLUJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124801 SCANS=22365 52.861481 3346.0 62.23996 4304.0 76.488724 2752.0 84.409554 3050.0 97.824867 3734.0 97.831711 3174.0 104.026909 106679.0 104.284073 3480.0 120.022232 4076.0 148.016754 219410.0 163.0616 3856.0 176.011719 2152893.0 180.006317 24845.0 191.035263 2087521.0 200.280991 3395.0 219.085052 2888.0 230.609344 3565.0 307.105682 3609.0 317.504608 3740.0 337.191864 3122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124802 PEPMASS=501.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haploperoside C CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 INCHIAUX=FCIZPHNZRNLUJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124802 SCANS=22366 57.03389 28223.0 57.3116 2877.0 71.045128 6131.0 71.049423 148514.0 73.028488 4131.0 75.044167 4627.0 82.387573 3742.0 83.049179 24282.0 85.028519 173605.0 97.028412 3839.0 108.226723 3264.0 111.043694 15838.0 119.116432 2854.0 122.035751 6559.0 129.054367 41690.0 133.028244 364184.0 135.689087 2957.0 137.059616 73596.0 147.065094 2979.0 149.059189 34448.0 150.031601 5656.0 157.955475 3055.0 161.024109 5501.0 165.054611 66142.0 178.025818 193872.0 193.049332 3045000.0 209.484085 5032.0 261.074707 6862.0 355.101166 55608.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124803 PEPMASS=535.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Haploperoside C CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3 INCHIAUX=FCIZPHNZRNLUJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124803 SCANS=22367 76.289703 2641.0 92.373253 3136.0 104.281967 3167.0 118.65036 2963.0 136.208771 2728.0 148.016235 11226.0 176.011703 80249.0 176.028229 5300.0 191.035309 103530.0 340.399078 2793.0 554.834656 3090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124804 PEPMASS=447.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]ace tamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1 INCHI=InChI=1S/C24H24N4O5/c1-16(29)25-17-6-8-18(9-7-17)26-22(30)15-28-21-5-3-2-4-19(21)20(14-23(28)31)24(32)27-10-12-33-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,29)(H,26,30) INCHIAUX=NHYVXCRVHXDMKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124804 SCANS=22368 71.710968 2665.0 86.060997 47135.0 92.387863 2918.0 105.046043 12183.0 106.053513 12324.0 116.05069 3871.0 118.667763 2901.0 128.050568 134689.0 130.065979 38353.0 133.040741 204231.0 144.045517 52450.0 146.061371 14343.0 146.960922 29561.0 149.071991 86876.0 156.045425 45264.0 157.053223 68259.0 158.061127 53714.0 172.040451 46838.0 174.056335 28851.0 174.955933 39919.0 175.05127 512659.0 184.040298 254803.0 185.048096 16186.0 194.497574 2519.0 202.051361 3806.0 229.099075 15209.0 242.942902 19142.0 243.1129 3201.0 257.093323 189299.0 271.107971 32916.0 273.087738 4799.0 297.088074 104638.0 447.167969 709993.0 452.095703 2867.0 607.51239 2903.0 758.836487 2890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124805 PEPMASS=449.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]ace tamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1 INCHI=InChI=1S/C24H24N4O5/c1-16(29)25-17-6-8-18(9-7-17)26-22(30)15-28-21-5-3-2-4-19(21)20(14-23(28)31)24(32)27-10-12-33-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,29)(H,26,30) INCHIAUX=NHYVXCRVHXDMKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124805 SCANS=22369 56.0313 2800.0 56.049919 3956.0 59.19759 2777.0 63.81686 3007.0 69.40728 3224.0 70.029182 268920.0 70.06543 4837.0 72.044548 4076.0 80.085243 2991.0 86.060341 5425.0 88.076073 4058.0 98.059738 3570.0 100.075783 407719.0 105.057472 14870.0 114.055023 747397.0 128.049454 41224.0 129.060135 3030.0 129.069977 26750.0 130.06517 74163.0 133.0522 92638.0 138.552795 3473.0 146.060242 15082.0 154.065338 6297.0 155.060303 5577.0 156.044373 90739.0 156.08078 54300.0 157.05246 14075.0 158.059998 124800.0 161.047363 17098.0 168.081757 3986.0 169.075928 5019.0 171.091705 16125.0 182.083221 6573.0 183.091919 27235.0 184.039078 5955.0 186.054947 238023.0 189.40741 3698.0 195.091736 5231.0 197.107193 6532.0 199.086288 46807.0 215.118179 25673.0 225.10141 3916.0 227.117874 72820.0 243.112686 36537.0 248.427933 2986.0 259.107635 1036981.0 271.107513 1027662.0 282.124573 4484.0 282.478271 3398.0 299.102356 2205255.0 312.132812 29453.0 433.536743 3766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124806 PEPMASS=471.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]ace tamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1 INCHI=InChI=1S/C24H24N4O5/c1-16(29)25-17-6-8-18(9-7-17)26-22(30)15-28-21-5-3-2-4-19(21)20(14-23(28)31)24(32)27-10-12-33-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,29)(H,26,30) INCHIAUX=NHYVXCRVHXDMKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124806 SCANS=22370 54.192341 2805.0 83.878754 2728.0 114.055412 2835.0 136.197006 3047.0 159.905426 3248.0 162.990814 2882.0 173.068588 5848.0 259.108093 3654.0 271.159271 3053.0 299.101898 5235.0 321.083893 42018.0 453.153259 56251.0 471.163879 2336584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124807 PEPMASS=493.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[4-(acetylamino)phenyl]-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]ace tamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1 INCHI=InChI=1S/C24H24N4O5/c1-16(29)25-17-6-8-18(9-7-17)26-22(30)15-28-21-5-3-2-4-19(21)20(14-23(28)31)24(32)27-10-12-33-13-11-27/h2-9,14H,10-13,15H2,1H3,(H,25,29)(H,26,30) INCHIAUX=NHYVXCRVHXDMKU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124807 SCANS=22371 51.88591 2325.0 58.835411 2498.0 63.82159 2728.0 69.062401 2758.0 92.394058 3094.0 104.302277 3046.0 118.670357 3364.0 128.050629 6133.0 133.040817 14037.0 144.044724 4381.0 149.071472 2853.0 156.045578 3380.0 175.051376 23423.0 184.040344 13408.0 257.09375 14058.0 360.113434 2491.0 405.850891 2953.0 447.167236 53909.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124808 PEPMASS=734.469 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)-Erythromycin hydrate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21?,22-,23-,24+,25-,26-,28-,29+,30-,31-,32-,34+,35-,36+,37-/m0/s1 INCHIAUX=ULGZDMOVFRHVEP-WOXAMKFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124808 SCANS=22372 53.002739 17514.0 53.03915 7396.0 55.05471 124847.0 56.050011 17059.0 57.057781 38594.0 57.070389 4483.0 58.065578 39850.0 59.037079 4379.0 59.049591 197636.0 67.054787 8649.0 68.049843 5070.0 69.033737 7970.0 69.070213 7104.0 70.065559 60763.0 71.049393 18028.0 71.073303 21677.0 71.086029 7295.0 72.044434 4899.0 72.081146 1028895.0 73.052597 29355.0 73.065086 16618.0 74.060333 9909.0 79.054451 22780.0 81.070152 73088.0 82.394112 4741.0 83.049393 2831788.0 84.080971 93477.0 85.028793 15919.0 85.064911 18336.0 86.060364 7659.0 87.044243 340828.0 87.068039 8413.0 88.075851 203535.0 95.049049 17148.0 97.064957 34303.0 98.060043 20194.0 98.096458 727314.0 99.080292 30496.0 99.104347 16493.0 100.075546 52971.0 101.08416 5886.0 102.054764 14391.0 109.06485 18649.0 113.059608 104613.0 114.091278 47827.0 115.075287 61984.0 116.070572 594358.0 116.106941 595895.0 121.100563 5205.0 122.554176 3700.0 123.080338 136666.0 124.279839 3802.0 127.075333 145878.0 128.107056 10171.0 137.095947 9257.0 144.101318 50632.0 158.117554 2447153.0 159.100037 5241.0 176.128067 8249.0 183.750916 3879.0 233.153091 21139.0 316.209595 6893.0 325.201294 4933.0 342.226227 19220.0 345.961731 3815.0 365.237213 5802.0 383.242065 4667.0 408.273895 31877.0 464.29953 9163.0 482.310028 5115.0 500.319641 8459.0 522.343262 141392.0 540.352844 118596.0 558.362732 140769.0 576.373474 503843.0 698.438477 5943.0 716.448303 6749.0 734.463013 24292.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124809 PEPMASS=756.45 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)-Erythromycin hydrate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21?,22-,23-,24+,25-,26-,28-,29+,30-,31-,32-,34+,35-,36+,37-/m0/s1 INCHIAUX=ULGZDMOVFRHVEP-WOXAMKFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124809 SCANS=22373 55.05471 14407.0 57.05785 14439.0 58.065689 5323.0 59.049511 26017.0 70.065422 9103.0 71.013367 4762.0 72.081108 306982.0 73.052589 8411.0 81.07003 8433.0 83.010521 69913.0 83.049347 213163.0 84.080811 16719.0 87.044289 50899.0 88.075851 81380.0 92.374687 4119.0 98.0597 6012.0 98.096413 238109.0 100.075592 20083.0 108.054512 5316.0 113.059837 25737.0 114.091248 8482.0 116.070541 177462.0 116.106941 146559.0 120.078293 39050.0 125.020927 14334.0 135.041779 4010.0 137.057297 16417.0 138.089127 20972.0 155.069458 4134.0 158.117416 96236.0 165.08873 16416.0 177.088425 4845.0 195.098846 8564.0 207.135544 18897.0 217.119461 3891.0 223.094406 5903.0 235.130234 44597.0 239.089249 25683.0 247.166031 19814.0 253.140869 7969.0 265.176636 20783.0 275.16684 4299.0 279.120728 4672.0 291.156036 32570.0 293.172394 8182.0 297.028534 3612.0 297.130615 22107.0 303.193359 5091.0 309.166534 111268.0 327.178589 42917.0 337.163391 5834.0 338.731903 3766.0 351.1745 4704.0 355.17099 4115.0 361.236694 5628.0 365.194336 5315.0 369.188995 6999.0 383.204041 5724.0 392.239777 18397.0 404.278259 16400.0 405.225311 20282.0 410.247375 29153.0 422.286987 73476.0 423.233978 35059.0 441.245575 33491.0 466.276825 18895.0 484.288971 16505.0 580.345459 14458.0 598.355469 90576.0 738.438049 36010.0 756.449402 3247813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124810 PEPMASS=778.459 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(-)-Erythromycin hydrate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O INCHI=InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21?,22-,23-,24+,25-,26-,28-,29+,30-,31-,32-,34+,35-,36+,37-/m0/s1 INCHIAUX=ULGZDMOVFRHVEP-WOXAMKFWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124810 SCANS=22374 55.01849 3625.0 57.034149 21383.0 59.01339 16613.0 70.482979 3184.0 71.013573 6444.0 71.050049 6273.0 73.02932 7348.0 73.963501 3795.0 78.685928 3294.0 81.034447 8142.0 82.41172 4411.0 82.497131 3364.0 83.04995 4560.0 85.029404 344472.0 85.06588 26729.0 92.394562 4651.0 95.05088 4321.0 97.066277 3555.0 101.061157 7744.0 104.300613 3728.0 107.08667 4014.0 109.065987 6132.0 109.324547 3258.0 111.045273 21934.0 113.061691 3630.0 123.081757 32857.0 125.061119 4774.0 125.097527 4911.0 129.055603 34898.0 135.08194 15843.0 137.097214 5970.0 138.069534 4546.0 141.092117 7161.0 151.076965 6551.0 169.085999 5442.0 174.113785 129078.0 181.12439 3857.0 183.275528 3259.0 203.143967 5092.0 205.160187 37101.0 249.150009 250863.0 267.161224 25479.0 277.183075 6263.0 295.190857 22027.0 323.186249 87949.0 344.720917 3566.0 381.225769 11207.0 424.271057 21344.0 442.282104 21897.0 498.308167 60698.0 538.337219 7158.0 556.349792 15519.0 732.453247 15117.0 772.394775 3937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124811 PEPMASS=324.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1-(2H-benzo[3,4-d]1,3-dioxolen-5-ylcarbonyl)indole-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cn(C(=O)c2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C18H13NO5/c1-22-18(21)13-9-19(14-5-3-2-4-12(13)14)17(20)11-6-7-15-16(8-11)24-10-23-15/h2-9H,10H2,1H3 INCHIAUX=WCOVQVKDQGYLAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124811 SCANS=22375 51.023369 4796.0 52.185299 2750.0 52.482819 2453.0 52.636238 2526.0 53.00267 43138.0 55.01825 32713.0 55.871552 2760.0 65.038971 135045.0 67.018173 15442.0 68.997467 116713.0 69.033737 6004.0 71.013138 6326.0 95.012756 92624.0 109.028343 6495.0 121.028374 3768.0 125.023193 32945.0 130.06459 4709.0 137.023575 4954.0 139.038986 23988.0 149.023193 4316812.0 157.855591 2964.0 158.00737 4072.0 184.534225 2872.0 202.049332 10792.0 324.085754 139141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124812 PEPMASS=303.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4382-33-6 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m0/s1 INCHIAUX=VSJCDPYIMBSOKN-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124812 SCANS=22376 65.039383 24542.0 67.018509 10797.0 71.013527 9980.0 81.034142 2568.0 91.018837 55238.0 93.03418 5833.0 104.305252 2667.0 109.029457 217795.0 111.046066 2566.0 119.013802 13746.0 121.029243 14334.0 123.008774 29140.0 124.016113 10608.0 125.023468 2898.0 125.218338 2379.0 135.00882 116211.0 137.024338 75928.0 139.039886 56932.0 139.299835 2469.0 143.049957 9284.0 146.996307 4809.0 147.008759 101227.0 147.022003 3234.0 148.016312 10083.0 149.024307 3976.0 151.039932 11258.0 153.019302 92237.0 155.034714 3902.0 156.901093 2765.0 157.065353 9905.0 158.981857 2534.0 163.003754 89690.0 165.018814 21870.0 166.026321 5348.0 166.924316 3510.0 167.034607 31299.0 167.049667 8296.0 167.51918 2629.0 173.06012 3533.0 175.003586 170478.0 176.011398 28421.0 183.04422 3172.0 185.060852 26043.0 187.040054 3710.0 193.013916 26651.0 195.044159 6028.0 201.055405 10182.0 203.072357 2976.0 211.039429 15468.0 213.019943 25483.0 213.055588 16268.0 214.026764 13450.0 217.050339 14884.0 227.034943 2984.0 229.04982 11502.0 239.035385 14567.0 240.042908 3009.0 241.049911 29145.0 243.029953 2892.0 257.044006 5938.0 267.028931 4380.0 275.056244 3538.0 285.040375 426330.0 314.614075 2696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124813 PEPMASS=305.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4382-33-6 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m0/s1 INCHIAUX=VSJCDPYIMBSOKN-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124813 SCANS=22377 53.039131 11406.0 65.038811 20141.0 68.997437 33725.0 80.905647 2613.0 81.028526 5898.0 81.033653 113350.0 93.033348 13326.0 95.012787 3464.0 95.042549 6011.0 95.049179 119543.0 96.020477 13161.0 97.028381 17549.0 99.421257 2956.0 105.033302 27939.0 107.048737 13913.0 109.028267 33172.0 111.043968 41512.0 115.05368 6304.0 116.410553 2769.0 117.068558 2832.0 119.212753 2783.0 121.02832 29366.0 123.043907 63500.0 125.023163 38696.0 127.038757 15777.0 128.062119 15689.0 129.070053 36915.0 133.028046 19642.0 134.03595 86868.0 134.046738 4221.0 135.043991 16060.0 137.023209 1322383.0 139.038834 474567.0 139.052368 19330.0 141.070114 12467.0 145.064728 6463.0 147.080826 3285.0 149.023056 47177.0 151.038712 70870.0 153.018433 4261.0 157.06459 248216.0 157.978027 3268.0 165.019485 4632.0 167.033478 10811.0 167.049026 34235.0 169.064636 10847.0 171.043961 24756.0 173.059586 4083.0 177.018524 4427.0 179.033661 130757.0 184.051224 6486.0 185.059418 308160.0 187.101669 2912.0 189.054047 10539.0 195.028244 13505.0 197.059525 25901.0 199.038528 27788.0 209.881042 3575.0 213.030228 3192.0 213.054214 424739.0 231.064697 737715.0 241.048996 111497.0 245.043854 24789.0 258.051697 20027.0 259.05954 804646.0 263.905396 10697.0 269.042786 4063.0 287.054291 230555.0 305.064697 193890.0 308.954285 2806.0 323.768585 3037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124814 PEPMASS=327.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4382-33-6 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m0/s1 INCHIAUX=VSJCDPYIMBSOKN-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124814 SCANS=22378 57.781342 2387.0 60.979969 2362.0 73.959312 2462.0 98.9842 41552.0 106.074364 2077.0 118.664902 2285.0 120.564087 2751.0 174.992371 5369.0 327.046692 206642.0 345.057465 2999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124815 PEPMASS=607.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4382-33-6 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccc(O)cc2OC(c2cc(O)c(O)c(O)c2)C1O INCHI=InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m0/s1 INCHIAUX=VSJCDPYIMBSOKN-LSDHHAIUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124815 SCANS=22379 90.561287 2546.0 91.0187 6407.0 109.02935 40920.0 123.008888 3135.0 135.00882 26896.0 137.024918 19624.0 137.034637 2779.0 139.04007 11703.0 147.008453 19208.0 153.019302 19455.0 163.003647 16140.0 165.018616 4087.0 167.034912 6794.0 175.003479 40192.0 176.0121 5946.0 193.01326 4106.0 208.494141 8001.0 208.516083 5543.0 214.028168 3138.0 241.049744 6841.0 285.040314 155630.0 303.05014 20876.0 315.068329 2932.0 506.486511 3446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124816 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124816 SCANS=22380 52.892601 25611.0 56.05019 395821.0 62.398109 23890.0 68.434464 25443.0 78.997757 50045.0 84.045021 10638597.0 97.008209 198122.0 108.908661 30323.0 120.023872 38731.0 126.159203 28771.0 130.050079 943512.0 136.19783 32126.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124817 PEPMASS=152.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124817 SCANS=22381 51.472229 3358.0 77.428596 3256.0 92.900558 3835.0 96.044891 4650.0 96.309761 3245.0 124.087227 14634.0 136.192688 4796.0 152.03273 7453.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124818 PEPMASS=161.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MEGLUTOL CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124818 SCANS=22382 52.687469 26809.0 57.034069 6987230.0 59.013371 1731632.0 60.820518 24957.0 74.489601 26450.0 76.479393 25780.0 82.390213 24135.0 99.045097 5677697.0 101.024399 1899984.0 101.030403 29322.0 117.055763 39653.0 132.289444 28380.0 136.196579 26150.0 138.136734 25879.0 161.045609 1212486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124819 PEPMASS=185.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MEGLUTOL CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124819 SCANS=22383 57.550159 13615.0 92.998123 12245.0 114.956459 65314.0 115.964523 29563.0 116.972366 94075.0 118.632263 14311.0 132.966461 22085.0 156.974838 14385.0 157.944046 14061.0 160.417465 12715.0 174.984268 108572.0 184.968918 117201.0 185.042145 629926.0 202.518936 14349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124820 PEPMASS=469.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2, 10>.0<5,9>.0<14,19>]henicosane-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C31H48O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3 INCHIAUX=XXCPTCZYFSRIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124820 SCANS=22384 67.054611 86312.0 67.058113 3509.0 69.033928 6163.0 69.070282 100587.0 71.049454 3676.0 71.085762 4638.0 79.054581 60316.0 81.070183 258023.0 83.049217 3107.0 83.085876 64829.0 85.06485 4889.0 90.976669 7981.0 91.054321 53903.0 92.382027 3939.0 93.07 190579.0 95.085648 507503.0 97.064667 3863.0 97.101257 20400.0 99.080551 29020.0 105.061974 4549.0 105.069901 144839.0 107.085533 313858.0 109.101181 288660.0 110.408958 3322.0 110.926857 3305.0 111.116707 5824.0 113.095863 24684.0 117.070091 17322.0 119.085487 198489.0 119.095261 7447.0 121.101189 299801.0 123.081337 3128.0 123.116837 66467.0 125.096161 23388.0 127.111717 52034.0 129.070068 7378.0 129.987411 22138.0 131.085663 76932.0 133.101196 197186.0 135.116821 145881.0 137.132446 81737.0 143.085037 26585.0 145.101181 128128.0 147.080826 3371.0 147.116821 148844.0 149.132431 88039.0 151.147888 25898.0 153.127625 17087.0 155.085861 4671.0 157.101089 37430.0 159.116943 86080.0 160.332535 3747.0 161.132599 93357.0 163.147888 67600.0 165.127914 7773.0 169.101181 12720.0 171.116638 59469.0 173.132477 99851.0 174.139069 3971.0 175.148026 224513.0 175.165512 7317.0 177.163712 368446.0 179.107712 3409.0 183.11673 11963.0 185.132675 59317.0 187.14798 175456.0 189.16362 140438.0 191.179092 50836.0 191.193344 2991.0 193.158478 5040.0 193.194611 3786.0 195.175293 5405.0 197.13269 17626.0 197.972839 3332.0 199.148178 50404.0 201.163681 161610.0 203.179337 155639.0 205.829651 3739.0 207.174286 12663.0 211.148758 17503.0 213.163483 55816.0 213.18309 4578.0 215.143478 5210.0 215.179443 98362.0 215.201645 4482.0 215.62001 3307.0 217.195465 21842.0 219.137543 6162.0 219.17514 6568.0 221.189789 42148.0 225.165009 16617.0 226.951614 4084.0 227.180099 14700.0 229.157043 3959.0 229.195587 30759.0 233.15303 6723.0 233.188812 3911.0 235.170074 18328.0 239.179688 24173.0 241.194656 79745.0 241.221161 4607.0 243.21167 6517.0 245.152481 3879.0 247.169022 23401.0 249.185699 15204.0 253.195435 17415.0 255.209747 23532.0 261.185272 18375.0 261.218872 3891.0 265.962616 26095.0 267.211243 18069.0 269.224762 11017.0 272.025696 3452.0 273.183716 24605.0 275.199524 22957.0 281.226013 35103.0 283.242249 26723.0 295.243439 5852.0 297.25885 19419.0 301.216705 21445.0 307.241211 3301.0 311.270172 3215.0 313.214325 4498.0 316.82254 3623.0 321.258972 4299.0 327.233398 13085.0 329.245331 3725.0 341.248505 23841.0 343.265106 7340.0 357.280731 14438.0 381.280151 16897.0 391.335541 157491.0 409.346497 199882.0 419.33255 7100.0 437.342529 5166.0 451.356476 233863.0 469.245148 10487.0 469.368835 171031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124821 PEPMASS=451.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2, 10>.0<5,9>.0<14,19>]henicosane-5-carboxylate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C31H48O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3 INCHIAUX=XXCPTCZYFSRIGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124821 SCANS=22385 51.690941 2753.0 53.03912 7206.0 55.05471 32983.0 57.070358 27236.0 65.038933 4798.0 67.050697 5635.0 67.054657 123753.0 69.070267 154284.0 70.887703 2701.0 71.085831 7398.0 77.039124 4352.0 79.05452 81993.0 81.070183 292643.0 82.405403 3563.0 83.085823 53955.0 83.148567 3740.0 91.05439 88609.0 92.384293 3698.0 93.063499 6998.0 93.07003 187784.0 95.085648 489227.0 97.101097 20941.0 105.061836 7239.0 105.069893 203972.0 107.08551 319623.0 109.101227 225529.0 111.117126 5011.0 117.069733 29497.0 118.665863 3971.0 119.085541 244783.0 119.970177 3384.0 121.101158 240368.0 123.116821 68544.0 125.13205 4427.0 128.062073 3549.0 129.069839 20484.0 131.085526 98517.0 132.092651 3584.0 133.101181 225615.0 135.116791 101719.0 137.132401 82684.0 143.085495 56558.0 144.093246 4292.0 145.101105 139825.0 147.116714 150441.0 149.132355 57369.0 151.148132 16419.0 155.085297 7672.0 156.093765 4946.0 157.10112 60276.0 158.109009 3467.0 158.221848 3232.0 159.116699 90060.0 161.132217 78714.0 163.148209 63106.0 169.101517 30871.0 170.10791 3542.0 171.116821 81171.0 172.12468 3357.0 173.132217 85650.0 175.148102 139802.0 177.163635 165913.0 183.117172 36328.0 184.121979 3436.0 185.132385 72712.0 187.148117 129796.0 187.16748 4653.0 189.163681 211225.0 191.124084 4012.0 191.179352 45702.0 195.116699 5829.0 196.125687 3746.0 197.132385 37302.0 199.148163 70468.0 200.948685 3237.0 201.163666 87472.0 203.179276 146958.0 205.195114 6774.0 209.133301 3626.0 211.147415 25204.0 213.16333 57067.0 215.143417 4505.0 215.179398 95225.0 217.195251 34035.0 219.137543 3736.0 224.156815 4236.0 225.163818 27531.0 227.178879 28758.0 229.159973 3798.0 229.195023 28770.0 231.209335 3918.0 233.153488 6549.0 235.168793 6717.0 237.164078 4780.0 239.17952 48460.0 240.187485 4334.0 241.194824 82567.0 241.221054 5058.0 243.210327 17256.0 247.16925 7810.0 253.194641 36774.0 255.209396 28518.0 259.168304 5486.0 267.210297 36906.0 269.193634 4883.0 269.226746 17837.0 273.184753 19250.0 275.200073 5238.0 281.226013 40796.0 295.241333 24157.0 299.199188 5660.0 301.21579 13618.0 307.243134 6470.0 313.213989 11257.0 321.258453 3613.0 327.231384 18209.0 335.274353 4371.0 341.24707 19917.0 349.291565 4547.0 355.261993 14185.0 383.725433 3331.0 391.335602 285877.0 419.329315 15386.0 451.18512 53284.0 451.35675 301790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124822 PEPMASS=390.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H21N3O4/c26-20(23-16-6-2-1-3-7-16)15-25-19-9-5-4-8-17(19)18(14-21(25)27)22(28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,26) INCHIAUX=QXWMHIPWXLLFJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124822 SCANS=22386 66.754044 3393.0 68.050179 3453.0 72.194344 2565.0 73.966026 2957.0 82.413002 4092.0 83.611038 2874.0 86.061142 55107.0 92.050583 58045.0 104.304367 4297.0 115.055054 2451.0 116.050392 3970.0 128.050735 201619.0 130.016373 2357.0 130.06633 56470.0 133.50415 2531.0 140.818863 2592.0 142.066208 5474.0 144.045593 72291.0 146.061188 30526.0 156.045807 79079.0 156.081802 4756.0 157.053528 78555.0 158.024673 10948.0 158.061188 75628.0 172.040588 68119.0 174.056259 41569.0 176.035324 14926.0 183.032562 4505.0 183.092392 4109.0 184.040543 370638.0 185.047729 15675.0 188.036102 4757.0 202.051132 32649.0 208.249237 5794.0 208.271469 5648.0 212.034912 3676.0 228.105225 2970.0 229.098328 60229.0 243.113785 19055.0 245.092926 12419.0 257.093384 178778.0 271.109009 210088.0 273.087982 70914.0 297.088104 126804.0 390.14621 425487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124823 PEPMASS=392.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H21N3O4/c26-20(23-16-6-2-1-3-7-16)15-25-19-9-5-4-8-17(19)18(14-21(25)27)22(28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,26) INCHIAUX=QXWMHIPWXLLFJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124823 SCANS=22387 58.584141 2187.0 70.029167 50137.0 73.95179 3262.0 87.069328 2292.0 92.378822 2832.0 100.07576 55970.0 114.055054 127740.0 121.076347 4720.0 125.795258 2316.0 128.049515 4142.0 130.065109 16661.0 133.052216 13090.0 149.023972 2555.0 156.043915 12158.0 156.080353 10309.0 158.060257 20452.0 182.082458 3201.0 183.090912 3010.0 186.054779 31655.0 199.085846 5645.0 208.759125 12184.0 215.117111 3046.0 227.118347 11194.0 240.007584 2551.0 243.113235 6093.0 259.107574 141090.0 271.107452 137901.0 275.025421 2743.0 299.102295 330484.0 312.133179 3219.0 351.188141 14793.0 363.352356 2638.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124824 PEPMASS=436.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H21N3O4/c26-20(23-16-6-2-1-3-7-16)15-25-19-9-5-4-8-17(19)18(14-21(25)27)22(28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,26) INCHIAUX=QXWMHIPWXLLFJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124824 SCANS=22388 57.221699 2384.0 59.661888 1979.0 72.414383 2172.0 86.06131 13187.0 92.050537 2930.0 94.176773 2448.0 99.098297 2325.0 109.722427 2142.0 128.05069 20873.0 130.066635 4710.0 132.208191 2609.0 136.225342 3170.0 144.047028 2273.0 145.77182 2258.0 156.046127 5004.0 157.053909 3724.0 158.060989 9436.0 172.040863 4124.0 174.057098 3467.0 184.04068 37692.0 257.093018 20079.0 271.109436 5817.0 297.089325 10567.0 318.87616 2510.0 390.146332 105934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124825 PEPMASS=414.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]-N-phenylacetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H21N3O4/c26-20(23-16-6-2-1-3-7-16)15-25-19-9-5-4-8-17(19)18(14-21(25)27)22(28)24-10-12-29-13-11-24/h1-9,14H,10-13,15H2,(H,23,26) INCHIAUX=QXWMHIPWXLLFJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124825 SCANS=22389 54.39072 2510.0 72.858063 2296.0 73.952057 2746.0 104.283981 2808.0 109.272476 2356.0 114.054604 2405.0 118.654892 3446.0 132.870773 3156.0 136.204193 2658.0 146.467834 2595.0 157.970306 2931.0 171.892258 2676.0 271.105713 3022.0 414.142059 1017686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124826 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,3-butanedione CollisionEnergy:205060" [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C(C)=O INCHI=InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 INCHIAUX=QSJXEFYPDANLFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124826 SCANS=22390 52.502571 24655.0 60.753441 28639.0 62.952999 25909.0 71.165337 22912.0 73.944397 26628.0 76.473488 23975.0 79.084023 23595.0 80.388 27504.0 81.034348 716653.0 81.039421 26484.0 83.050049 2541424.0 92.362907 23289.0 96.781448 25758.0 101.060806 2200254.0 102.565758 24297.0 104.268738 23094.0 104.275772 32425.0 107.027969 27376.0 127.040352 49443.0 145.050613 550988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124827 PEPMASS=488.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H23Cl2NO5/c1-15-22(25(30)33-13-12-31-2)18-14-20(29)16-6-3-4-7-17(16)24(18)28(15)10-11-32-21-9-5-8-19(26)23(21)27/h3-9,14,29H,10-13H2,1-2H3 INCHIAUX=NSOYGTWILXAJPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124827 SCANS=22391 65.038971 2829.0 70.682297 2770.0 89.038567 4263.0 97.888237 3160.0 125.015038 71859.0 126.022812 4042.0 126.046349 4712.0 136.01889 2880.0 152.721115 2949.0 153.009613 19114.0 154.017761 78243.0 160.991333 18066.0 167.072952 44148.0 168.080185 11872.0 180.080185 13217.0 188.98616 41872.0 194.059555 12118.0 194.096176 31000.0 195.067322 69766.0 195.102264 24129.0 196.075226 49373.0 204.079697 3504.0 205.088058 6262.0 206.095657 5815.0 207.067276 43134.0 208.075287 167840.0 209.079132 3344.0 221.083237 10602.0 222.054977 40478.0 222.09111 158754.0 223.062408 700949.0 223.09819 83802.0 224.069946 71447.0 236.044312 2834.0 236.070114 123879.0 250.085739 1127169.0 251.09288 12142.0 364.292053 3325.0 409.89386 4734.0 412.049255 1535810.0 414.046997 16290.0 488.094269 22489.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124828 PEPMASS=510.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H23Cl2NO5/c1-15-22(25(30)33-13-12-31-2)18-14-20(29)16-6-3-4-7-17(16)24(18)28(15)10-11-32-21-9-5-8-19(26)23(21)27/h3-9,14,29H,10-13H2,1-2H3 INCHIAUX=NSOYGTWILXAJPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124828 SCANS=22392 69.40152 2766.0 75.837959 2609.0 82.156387 2994.0 92.378319 3401.0 109.01815 2703.0 201.854126 2742.0 223.061783 6093.0 224.388062 3024.0 250.085587 5505.0 264.658905 2884.0 406.061096 3181.0 414.045258 4538.0 415.053284 3848.0 416.041595 3932.0 464.104736 6765.0 488.283173 3112.0 510.083832 1918640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124829 PEPMASS=486.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H23Cl2NO5/c1-15-22(25(30)33-13-12-31-2)18-14-20(29)16-6-3-4-7-17(16)24(18)28(15)10-11-32-21-9-5-8-19(26)23(21)27/h3-9,14,29H,10-13H2,1-2H3 INCHIAUX=NSOYGTWILXAJPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124829 SCANS=22393 97.308647 2556.0 104.297157 2575.0 124.980049 5213.0 154.236588 2583.0 158.497391 3004.0 160.956696 426637.0 166.066757 3937.0 169.532455 3000.0 172.040359 5919.0 192.046219 5448.0 194.061157 134117.0 194.636703 2752.0 195.068741 48138.0 196.077454 5539.0 197.021027 2546.0 210.056412 4795.0 212.072311 15873.0 221.084305 4523.0 222.056747 25690.0 223.065277 11944.0 226.050064 3150.0 237.330246 2733.0 238.051392 37671.0 239.060165 11604.0 239.918991 2572.0 266.082886 14695.0 297.100525 264081.0 324.12384 54427.0 486.088715 99196.0 486.168701 3464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124830 PEPMASS=532.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 1-[2-(2,3-dichlorophenoxy)ethyl]-5-hydroxy-2-methylbenzo[g]indo le-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C25H23Cl2NO5/c1-15-22(25(30)33-13-12-31-2)18-14-20(29)16-6-3-4-7-17(16)24(18)28(15)10-11-32-21-9-5-8-19(26)23(21)27/h3-9,14,29H,10-13H2,1-2H3 INCHIAUX=NSOYGTWILXAJPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124830 SCANS=22394 61.98811 3185.0 67.743729 2875.0 121.121834 2832.0 126.971947 2474.0 141.834488 2838.0 160.956696 37055.0 170.291138 2893.0 194.061646 2749.0 210.00853 5959.0 238.051697 3529.0 297.100311 17775.0 486.088165 22012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124831 PEPMASS=407.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHEMBL4752698 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18+,19-/m1/s1 INCHIAUX=FIHJKUPKCHIPAT-AXFKQHSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124831 SCANS=22395 52.057079 2514.0 55.018372 2935.0 55.05479 15012.0 67.054573 14228.0 69.033897 14120.0 69.070343 5880.0 71.049568 15770.0 79.054626 23180.0 81.07029 31743.0 83.049553 6413.0 85.064903 3069.0 91.054253 30604.0 93.070007 79394.0 95.049477 29220.0 95.085609 17529.0 97.065292 3232.0 99.044197 6232.0 104.28112 3021.0 105.069977 84200.0 107.04866 4748.0 107.085426 64825.0 109.064682 14257.0 109.100937 6124.0 111.080612 3496.0 117.069801 17693.0 119.085907 31947.0 121.064957 20568.0 121.101303 25357.0 123.080757 10268.0 125.095993 4373.0 128.062286 5743.0 129.069534 4090.0 130.077591 18858.0 131.085815 10514.0 133.063705 4122.0 133.101242 17815.0 135.080826 3124.0 135.117416 28972.0 137.096176 2930.0 141.004288 4628.0 141.015793 71676.0 142.077988 2773.0 143.085754 13636.0 145.088074 4319.0 145.101273 117998.0 145.929443 3158.0 147.117294 4394.0 147.309357 2801.0 149.096207 5133.0 151.111603 5332.0 156.094009 3687.0 158.072784 3815.0 161.096191 6007.0 161.133118 12677.0 163.11174 185652.0 173.09613 10280.0 183.02562 3115.0 189.127579 5638.0 191.106354 2984.0 203.143127 5114.0 207.138641 18804.0 221.153412 27662.0 229.119568 6486.0 232.630447 2895.0 239.162094 4032.0 243.135529 73197.0 247.130295 5758.0 261.145874 653862.0 289.140564 101842.0 289.177307 3191.0 361.162384 49207.0 407.167206 91215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124832 PEPMASS=383.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SCHEMBL4752698 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 INCHI=InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18+,19-/m1/s1 INCHIAUX=FIHJKUPKCHIPAT-AXFKQHSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124832 SCANS=22396 56.018009 2385.0 57.034161 9793.0 71.013481 25655.0 73.029213 17110.0 76.884682 2133.0 82.407463 2554.0 85.029152 5436.0 92.388496 2510.0 97.065826 4167.0 99.008957 11409.0 104.299149 2615.0 109.487747 2206.0 115.003487 37490.0 117.019569 14373.0 123.081543 2972.0 125.061394 2302.0 136.744293 2260.0 151.078064 2371.0 207.919876 12073.0 259.168945 2549.0 285.563019 2411.0 321.170013 8922.0 347.152191 2813.0 365.160492 19244.0 383.171234 67034.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124833 PEPMASS=254.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[N-(2-nitrophenyl)carbamoyl]amino}propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5/c1-6(9(14)15)11-10(16)12-7-4-2-3-5-8(7)13(17)18/h2-6H,1H3,(H,14,15)(H2,11,12,16) INCHIAUX=XSCVYCGATHCQFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124833 SCANS=22397 50.015739 11158.0 51.023361 21909.0 52.018902 19789.0 53.276581 2601.0 56.049999 13760.0 61.910309 2433.0 63.023392 2748.0 65.038979 10884.0 66.034409 25626.0 70.029228 34180.0 72.937538 5292.0 76.018646 37828.0 78.034187 84695.0 79.55114 3353.0 80.013451 242446.0 82.394661 3354.0 88.039574 247884.0 90.055206 313651.0 91.041901 1567990.0 92.049583 84030.0 93.057457 15650.0 93.39254 3185.0 98.023216 2776.0 103.029167 158012.0 104.036858 16514.0 116.03405 2844.0 116.97187 6386.0 121.039749 2267751.0 122.047523 425740.0 138.626022 3332.0 139.050308 3572351.0 139.476257 4430.0 140.995972 4227.0 158.969711 3703.0 165.029922 6461.0 173.960968 2989.0 180.077438 3435.0 186.456268 2964.0 189.90332 3069.0 208.07193 6697.0 215.650986 2757.0 219.548874 2587.0 243.727966 2802.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124834 PEPMASS=252.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[N-(2-nitrophenyl)carbamoyl]amino}propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5/c1-6(9(14)15)11-10(16)12-7-4-2-3-5-8(7)13(17)18/h2-6H,1H3,(H,14,15)(H2,11,12,16) INCHIAUX=XSCVYCGATHCQFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124834 SCANS=22398 56.325439 2132.0 59.535591 2233.0 65.96627 1975.0 66.744408 2605.0 71.013588 98673.0 73.666496 2306.0 73.957031 3166.0 75.994499 2045.0 82.399292 2709.0 88.040314 124000.0 92.380722 2724.0 101.65062 2385.0 104.292343 2474.0 107.037788 31971.0 107.577393 3323.0 114.019836 676227.0 137.035858 399474.0 154.412155 2363.0 183.298294 2367.0 258.3638 2239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124835 PEPMASS=505.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-{[N-(2-nitrophenyl)carbamoyl]amino}propanoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5/c1-6(9(14)15)11-10(16)12-7-4-2-3-5-8(7)13(17)18/h2-6H,1H3,(H,14,15)(H2,11,12,16) INCHIAUX=XSCVYCGATHCQFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124835 SCANS=22399 51.247509 2544.0 59.109669 2451.0 71.013573 90742.0 71.017761 5203.0 73.192818 2792.0 73.953812 3130.0 73.958519 3151.0 75.476768 2784.0 75.572952 2441.0 82.403313 3166.0 88.040298 99688.0 92.382553 2607.0 107.037666 13748.0 114.019814 878701.0 121.194199 3012.0 136.214996 4256.0 137.035828 187765.0 145.193542 2989.0 213.886383 3212.0 225.288574 3179.0 252.063171 33044.0 329.594849 2838.0 335.577728 2862.0 385.137726 3082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124836 PEPMASS=276.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-{[N-(2-nitrophenyl)carbamoyl]amino}propanoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(N=C(O)Nc1ccccc1[N+](=O)[O-])C(=O)O INCHI=InChI=1S/C10H11N3O5/c1-6(9(14)15)11-10(16)12-7-4-2-3-5-8(7)13(17)18/h2-6H,1H3,(H,14,15)(H2,11,12,16) INCHIAUX=XSCVYCGATHCQFJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124836 SCANS=22400 55.93483 3049.0 58.96104 5219.0 63.488579 2097.0 64.478401 2008.0 70.685463 2352.0 72.937401 12955.0 73.136871 2021.0 75.32251 2224.0 79.424049 1987.0 88.276161 2425.0 90.948158 3387.0 99.987053 3538.0 112.036987 229120.0 136.197571 2172.0 151.979477 3231.0 180.888184 14792.0 197.890701 18608.0 208.882507 19352.0 211.982849 2869.0 215.900818 10897.0 226.89386 26852.0 252.873352 30307.0 252.978592 9631.0 275.88855 10929.0 276.059204 82287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124837 PEPMASS=376.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1OC INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-5-10(24-2)11(6-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JCEQIKSJQWUGLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124837 SCANS=22401 52.939911 2807.0 57.045109 4774.0 58.960861 12327.0 67.124153 3120.0 68.28669 3074.0 79.054512 6713.0 84.959908 4170.0 84.985687 7165.0 88.291969 3133.0 94.040733 5161.0 99.986656 3428.0 106.064949 12103.0 108.056343 10383.0 111.042664 3758.0 118.662453 3646.0 120.044327 7183.0 122.060226 5771.0 123.067352 3898.0 124.050926 15976.0 126.012222 3251.0 133.051102 6923.0 134.060013 50939.0 135.067719 93347.0 136.075333 19012.0 137.045624 60865.0 138.055267 5271.0 139.075516 5001.0 139.991333 28067.0 140.027298 3898.0 147.031281 5633.0 148.02565 5888.0 148.039154 170415.0 149.045853 68059.0 150.053619 102702.0 150.996017 21005.0 151.047455 7394.0 151.061493 226561.0 152.027206 5304.0 153.078217 3444.0 154.006882 5873.0 160.30481 2893.0 161.045639 14151.0 162.054291 136610.0 162.394455 2814.0 163.062347 408380.0 164.034088 3538.0 164.070145 13111.0 166.086288 33872.0 167.46315 2718.0 168.022186 43675.0 170.038071 6438.0 176.070297 20009.0 177.02327 5289.0 177.078247 45268.0 179.057068 11628.0 181.01767 815213.0 183.033478 12767.0 186.033371 7518.0 192.065918 11266.0 194.08017 3929.0 195.033371 1964808.0 196.037277 3850.0 205.35408 2841.0 213.043396 24660.0 222.044693 13305.0 223.028183 2659705.0 236.06044 14461.0 240.358902 2957.0 358.097229 4361.0 376.107178 55946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124838 PEPMASS=374.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1OC INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-5-10(24-2)11(6-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JCEQIKSJQWUGLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124838 SCANS=22402 53.362129 2294.0 54.360291 2308.0 54.401989 2434.0 57.97522 33938.0 60.385799 2470.0 65.9981 4057.0 66.311546 2262.0 66.75927 2893.0 73.759209 2622.0 73.971191 3133.0 79.0299 55630.0 92.024933 3637.0 104.309967 2898.0 106.041161 23963.0 120.476067 2496.0 122.036133 2860.0 125.017273 2440.0 130.892868 2629.0 134.023514 40582.0 135.030945 2429.0 137.005219 5395.0 138.013 35700.0 142.119751 2779.0 147.031342 23766.0 149.046906 439213.0 152.028809 19087.0 161.011887 12828.0 165.041733 14467.0 165.996613 2675.0 167.400665 2713.0 176.035004 21884.0 178.985443 3717.0 179.003387 144248.0 180.011246 666172.0 181.019119 283549.0 193.018982 20317.0 193.991684 42416.0 195.034805 79274.0 208.007111 14449.0 209.014999 23186.0 221.013962 53194.0 224.038666 54717.0 248.580124 3278.0 270.063416 45402.0 285.086365 5716.0 294.936279 2478.0 300.110931 36108.0 334.332794 3176.0 347.623352 2811.0 359.069489 3273.0 374.092834 312915.0 398.55658 2768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124839 PEPMASS=398.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)CSc2nc3c(O)ncnc3n2C)cc1OC INCHI=InChI=1S/C16H17N5O4S/c1-21-14-13(15(23)18-8-17-14)20-16(21)26-7-12(22)19-9-4-5-10(24-2)11(6-9)25-3/h4-6,8H,7H2,1-3H3,(H,19,22)(H,17,18,23) INCHIAUX=JCEQIKSJQWUGLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124839 SCANS=22403 52.199051 2617.0 79.380417 2908.0 83.332787 2931.0 104.293762 3066.0 141.273895 3003.0 157.986893 2637.0 173.042831 3634.0 178.560425 2907.0 204.007294 77002.0 205.015106 11520.0 213.037689 10139.0 245.009247 22167.0 274.686005 3147.0 382.056458 21718.0 383.06839 3762.0 385.074036 3697.0 398.088867 2650768.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124840 PEPMASS=426.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=GMBIVPHMCZJZKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124840 SCANS=22404 71.919327 2961.0 77.391296 3363.0 80.06633 2786.0 92.370193 3335.0 101.166733 2783.0 105.069908 11731.0 115.048233 3348.0 118.641586 4216.0 127.634407 3235.0 130.055466 4941.0 130.064819 36459.0 131.072739 6623.0 135.025635 3985.0 140.025864 6504.0 145.075943 14224.0 148.075577 5948.0 150.037201 16983.0 157.075912 22430.0 158.059616 26146.0 158.083221 5484.0 159.067688 14666.0 160.075729 3874.0 162.036896 234239.0 164.052505 24369.0 169.075317 14224.0 172.086548 62403.0 174.037277 12957.0 175.032394 30120.0 183.078812 3535.0 184.086792 24628.0 185.072845 4335.0 185.094696 15190.0 186.077911 4232.0 189.047684 193140.0 190.031799 232720.0 193.042923 90268.0 198.06601 18881.0 202.043289 48886.0 211.073685 16091.0 212.081482 682588.0 213.089874 66644.0 215.44046 2953.0 216.058578 142818.0 217.042542 18955.0 227.02774 3433.0 228.05835 5253.0 230.037888 354307.0 237.076218 16682.0 238.08432 65954.0 244.053345 2063094.0 253.053848 21002.0 256.039429 4204.0 257.04834 163354.0 262.063477 58903.0 271.064087 1101417.0 299.05896 2775470.0 395.215027 3125.0 426.077728 41770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124841 PEPMASS=424.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=GMBIVPHMCZJZKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124841 SCANS=22405 57.975121 163134.0 57.978401 6228.0 59.131168 2933.0 62.963009 2610.0 65.014023 158859.0 65.998032 89289.0 66.247566 2923.0 68.013496 10975.0 69.00914 3557.0 73.956146 4114.0 82.402031 3205.0 92.025223 88584.0 92.38195 3692.0 93.009079 6723.0 95.978493 11530.0 96.986366 17713.0 115.513611 2649.0 131.061417 15775.0 135.031158 5507.0 141.595734 2848.0 151.00708 15185.0 155.061478 950127.0 156.056458 17395.0 162.001816 158681.0 162.303619 2713.0 164.998611 131156.0 169.983566 52010.0 182.07222 49274.0 186.066971 7221.0 187.033478 77964.0 197.059387 85404.0 197.9785 444395.0 198.066925 34271.0 208.617371 12024.0 214.044876 24273.0 223.061615 5610.0 225.078079 622165.0 228.024002 31991.0 228.059387 11426.0 230.039749 6240.0 232.016098 17273.0 236.070053 16050.0 237.078522 12438.0 240.087952 4251.0 241.072693 26074.0 255.034561 288116.0 256.042297 371825.0 257.05014 417768.0 269.04953 40824.0 271.065643 99838.0 297.045227 68667.0 297.081726 3737.0 307.075439 13528.0 350.08136 187467.0 381.057343 3808.0 424.063751 679236.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124842 PEPMASS=448.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Cl)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16ClN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=GMBIVPHMCZJZKM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124842 SCANS=22406 53.031281 2960.0 65.061378 2994.0 82.382683 3250.0 85.115837 2332.0 92.357513 3448.0 118.631271 3524.0 180.852646 2948.0 244.052673 13242.0 249.07283 3329.0 279.030121 47775.0 280.03717 10270.0 299.058044 12085.0 313.072815 10171.0 321.04187 2769.0 326.748383 2959.0 367.276093 2814.0 447.550598 15717.0 448.05896 2018766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124843 PEPMASS=283.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-3-yl ac etate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CC(n2cc(C)c(O)nc2=O)OC1CO INCHI=InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18) INCHIAUX=IRFKBRPHBYCMQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124843 SCANS=22407 50.881222 2236.0 59.013439 109092.0 60.893841 2135.0 67.189903 2028.0 82.744499 2604.0 92.388893 3761.0 108.988853 4644.0 118.670158 2539.0 125.035141 3185.0 152.978149 4072.0 155.056091 2216.0 161.231537 2493.0 162.377701 2949.0 166.614609 2013.0 193.061768 11019.0 211.031219 2121.0 223.072464 114435.0 247.663498 2311.0 283.094574 16875.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124844 PEPMASS=307.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-3-yl ac etate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CC(n2cc(C)c(O)nc2=O)OC1CO INCHI=InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18) INCHIAUX=IRFKBRPHBYCMQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124844 SCANS=22408 58.007431 2533.0 69.033913 24394.0 83.010696 50329.0 84.04467 5891.0 84.916428 2928.0 99.044189 3498.0 104.485909 2529.0 121.026016 48252.0 146.046127 2722.0 149.032242 680464.0 167.042557 3539.0 181.047028 44283.0 190.05867 3241.0 216.989822 3945.0 247.068375 2895.0 274.162415 2564.0 289.132721 2734.0 307.089844 1979960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124845 PEPMASS=285.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-3-yl ac etate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CC(n2cc(C)c(O)nc2=O)OC1CO INCHI=InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18) INCHIAUX=IRFKBRPHBYCMQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124845 SCANS=22409 50.336029 2518.0 53.039291 2833.0 54.03455 4119.0 61.028889 8834.0 69.033958 1056585.0 73.951653 2583.0 81.033829 96629.0 82.029068 4550.0 83.87149 2838.0 84.044762 25793.0 86.662239 2665.0 99.044197 480826.0 106.184319 2887.0 109.039497 25375.0 110.023758 99317.0 112.874771 2371.0 114.359894 2372.0 127.050278 794913.0 152.556686 2787.0 159.065674 10214.0 210.091339 2798.0 210.110046 4107.0 225.087067 5248.0 236.681244 3324.0 238.044708 2686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124846 PEPMASS=329.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))oxolan-3-yl ac etate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CC(n2cc(C)c(O)nc2=O)OC1CO INCHI=InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18) INCHIAUX=IRFKBRPHBYCMQU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124846 SCANS=22410 59.013222 16854.0 74.770927 2641.0 74.895439 2240.0 75.06382 2463.0 78.128342 2432.0 90.933289 5361.0 92.390556 2807.0 93.760719 2005.0 117.843674 2118.0 176.320709 2211.0 206.285309 2256.0 223.072998 34016.0 260.226379 2334.0 283.093689 22457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124847 PEPMASS=461.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H22N4O3/c29-16-19-6-5-9-22(14-19)30-26(33)18-32-25-11-4-3-10-23(25)24(15-27(32)34)28(35)31-13-12-20-7-1-2-8-21(20)17-31/h1-11,14-15H,12-13,17-18H2,(H,30,33) INCHIAUX=PUDVSHCFXDYYCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124847 SCANS=22411 50.964581 2460.0 71.327812 2700.0 99.908981 2593.0 116.050728 40524.0 117.045937 160661.0 118.688843 2967.0 128.050568 111581.0 130.066376 54798.0 132.045029 4413.0 140.050751 3408.0 142.066147 42223.0 143.025452 3889.0 144.045578 90224.0 146.061096 16440.0 156.045746 21070.0 157.053375 27712.0 158.061234 143839.0 168.045609 26283.0 168.301529 2919.0 172.040726 31893.0 174.056595 10731.0 174.957718 2581.0 184.040665 87649.0 185.047684 3231.0 186.056198 102687.0 212.034653 4202.0 269.108704 6095.0 271.123596 3697.0 275.119324 11212.0 285.103149 3581.0 299.119324 3088.0 303.114258 85255.0 315.113373 11971.0 317.129669 36332.0 319.107697 4755.0 343.108887 40798.0 386.994843 2877.0 461.162537 582915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124848 PEPMASS=463.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H22N4O3/c29-16-19-6-5-9-22(14-19)30-26(33)18-32-25-11-4-3-10-23(25)24(15-27(32)34)28(35)31-13-12-20-7-1-2-8-21(20)17-31/h1-11,14-15H,12-13,17-18H2,(H,30,33) INCHIAUX=PUDVSHCFXDYYCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124848 SCANS=22412 59.323471 2918.0 90.857277 2858.0 91.054161 13521.0 103.054169 13037.0 104.307732 5135.0 105.057182 11998.0 105.069923 42240.0 115.05439 39570.0 117.058693 5495.0 117.069817 116381.0 118.065033 5434.0 119.085876 12438.0 124.886513 3199.0 128.049377 47710.0 129.069931 13253.0 130.06514 803197.0 131.072708 5438.0 132.08075 486992.0 133.052521 41852.0 142.064636 53405.0 143.073196 3697.0 144.044235 7632.0 144.080856 17324.0 146.06012 73754.0 146.096359 267415.0 156.044281 39736.0 157.051834 7637.0 158.060013 802599.0 160.075607 820481.0 161.046448 5951.0 169.075653 22959.0 172.076492 3674.0 185.071106 4556.0 186.054916 263916.0 199.049835 37560.0 212.05777 14392.0 213.065674 12805.0 213.864655 4673.0 232.112244 4798.0 241.089645 4363.0 244.111099 13314.0 246.126129 6286.0 256.100952 18767.0 257.106995 6515.0 259.123108 16466.0 261.139526 24934.0 269.10733 4536.0 271.121887 33039.0 273.138062 33009.0 274.118896 3258.0 287.116913 21784.0 289.133026 33679.0 305.128021 359355.0 317.127869 293253.0 345.122894 1912029.0 358.152008 23028.0 407.398132 3048.0 463.174255 15156.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124849 PEPMASS=485.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H22N4O3/c29-16-19-6-5-9-22(14-19)30-26(33)18-32-25-11-4-3-10-23(25)24(15-27(32)34)28(35)31-13-12-20-7-1-2-8-21(20)17-31/h1-11,14-15H,12-13,17-18H2,(H,30,33) INCHIAUX=PUDVSHCFXDYYCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124849 SCANS=22413 53.719669 2518.0 73.115303 2349.0 73.971733 3232.0 82.419861 2712.0 95.777298 2633.0 106.567001 3410.0 115.6968 2517.0 158.008972 2780.0 220.694855 2697.0 237.592941 2777.0 261.62439 2620.0 291.201874 2664.0 354.08432 123118.0 395.113037 4552.0 427.309906 3520.0 485.157776 642211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124850 PEPMASS=497.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-cyanophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H22N4O3/c29-16-19-6-5-9-22(14-19)30-26(33)18-32-25-11-4-3-10-23(25)24(15-27(32)34)28(35)31-13-12-20-7-1-2-8-21(20)17-31/h1-11,14-15H,12-13,17-18H2,(H,30,33) INCHIAUX=PUDVSHCFXDYYCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124850 SCANS=22414 56.317059 2311.0 91.295387 2606.0 92.895203 2666.0 97.329323 2750.0 116.050987 3789.0 117.045937 32553.0 128.050629 20302.0 130.066254 5824.0 135.376953 2593.0 142.066376 10310.0 144.045441 14118.0 158.061157 25237.0 161.491562 2629.0 168.046173 4400.0 172.0401 5773.0 184.039917 22302.0 186.056076 26285.0 213.354721 3065.0 303.114258 23630.0 343.113434 2757.0 346.113922 2878.0 356.41333 2573.0 370.280701 2915.0 402.61734 2791.0 405.138794 2737.0 461.162201 218459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124851 PEPMASS=364.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl](1-methyl-4-nitropyrazol -5-yl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1ncc([N+](=O)[O-])c1C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C14H15N5O7/c1-17-12(11(6-15-17)19(25)26)14(22)16-10(7-20)13(21)8-2-4-9(5-3-8)18(23)24/h2-6,10,13,20-21H,7H2,1H3,(H,16,22) INCHIAUX=RMYZXERTCMAOJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124851 SCANS=22415 52.457909 2778.0 56.852249 2410.0 61.987862 20629.0 66.761322 2679.0 67.694817 2990.0 78.034492 33964.0 84.00872 18220.0 87.15239 2290.0 88.501213 2751.0 91.018997 12094.0 99.019943 16045.0 104.314507 3632.0 108.021584 23343.0 119.01358 3532.0 121.029121 254340.0 122.024261 28644.0 124.039963 2726.0 126.030869 11698.0 137.024719 3773.0 138.019516 10587.0 148.039963 3399.0 150.019348 5316.0 151.026947 251666.0 152.034698 58626.0 166.014191 47993.0 176.035995 2534.0 179.046204 3775.0 207.04158 5202.0 210.222275 9964.0 237.051285 50260.0 259.661194 2331.0 364.089966 19972.0 389.511078 2589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124852 PEPMASS=400.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl](1-methyl-4-nitropyrazol -5-yl)carboxamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1ncc([N+](=O)[O-])c1C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C14H15N5O7/c1-17-12(11(6-15-17)19(25)26)14(22)16-10(7-20)13(21)8-2-4-9(5-3-8)18(23)24/h2-6,10,13,20-21H,7H2,1H3,(H,16,22) INCHIAUX=RMYZXERTCMAOJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124852 SCANS=22416 60.42207 1975.0 61.987999 2522.0 75.432266 2696.0 77.507561 2203.0 78.034737 9081.0 84.008949 3335.0 108.022118 3414.0 121.029556 63881.0 122.025108 10525.0 126.031181 3212.0 138.019592 2492.0 151.027344 70573.0 152.035309 33153.0 157.689285 2466.0 158.012665 2431.0 166.014496 10036.0 185.82782 2861.0 237.051346 54098.0 364.089508 68575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124853 PEPMASS=181.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-ethoxy-3-methoxybenzaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1c(C=O)cccc1OC INCHI=InChI=1S/C10H12O3/c1-3-13-10-8(7-11)5-4-6-9(10)12-2/h4-7H,3H2,1-2H3 INCHIAUX=DMPUNCUVRGJYGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124853 SCANS=22417 53.039291 3087.0 54.94735 2893.0 56.965351 35944.0 57.935299 10761.0 65.039093 873711.0 67.054657 5531.0 70.942368 15094.0 73.684647 2664.0 73.947594 3094.0 79.054489 45606.0 81.070213 44549.0 84.960083 5690.0 88.952507 5531.0 91.054489 43346.0 93.033737 703195.0 93.070236 20600.0 94.041397 27866.0 95.049339 3957.0 97.065086 6674.0 97.991547 3867.0 98.975258 10190.0 103.054413 14011.0 105.07003 5991.0 107.049301 44365.0 107.086143 2920.0 109.027992 2787.0 109.065018 54784.0 110.036377 493434.0 111.044182 1766893.0 111.968498 17402.0 113.047417 3179.0 116.972229 26372.0 116.986473 6118.0 121.065018 19085.0 121.101608 3472.0 122.036118 36130.0 123.043762 3881.0 125.059853 1434479.0 129.979004 4085.0 134.060257 78706.0 134.996078 4179.0 135.08078 13722.0 137.05983 601555.0 138.031281 29503.0 139.963318 3891.0 139.98822 10666.0 148.054138 3482.0 148.963028 3220.0 153.054749 1480935.0 163.075531 16056.0 171.60524 3229.0 181.087219 83953.0 181.122971 12017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124854 PEPMASS=428.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15F2N5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=SUNMLZFFYMQMGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124854 SCANS=22418 51.184071 3250.0 72.489777 3190.0 89.697067 3535.0 104.27533 3365.0 105.070061 4895.0 118.064796 15846.0 130.065033 46568.0 135.02655 3889.0 136.197342 3620.0 138.037491 3748.0 142.045731 3884.0 145.076599 25295.0 148.075439 15074.0 150.036697 13193.0 156.068222 3774.0 157.075836 27492.0 158.059494 28337.0 158.083893 6020.0 159.067383 17221.0 160.075882 5116.0 162.036926 275713.0 163.044571 5244.0 164.052856 31414.0 169.075989 16334.0 172.086426 71550.0 174.036835 12475.0 175.032196 39754.0 184.08725 29165.0 185.070404 7678.0 185.094269 18687.0 189.047775 230829.0 190.031693 277890.0 193.04277 126507.0 198.065689 23015.0 202.043076 53382.0 207.058273 5801.0 211.073624 13768.0 212.081451 852102.0 213.089203 75413.0 216.058502 164861.0 217.042587 23136.0 230.037766 445354.0 237.076736 24437.0 238.084412 76510.0 239.09169 14238.0 244.05336 2396022.0 246.067551 4378.0 253.053345 24693.0 256.039856 5161.0 257.016937 5888.0 257.048309 185147.0 262.06366 67848.0 271.064117 1277491.0 299.05899 3296843.0 395.138031 5049.0 428.098267 69473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124855 PEPMASS=426.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15F2N5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=SUNMLZFFYMQMGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124855 SCANS=22419 60.538971 2317.0 60.809311 2313.0 65.014053 56764.0 65.980453 3298.0 65.998123 37614.0 68.013733 3189.0 78.918694 11902.0 92.025337 40156.0 104.285461 3285.0 131.062027 3343.0 136.020447 35023.0 136.210968 4024.0 138.031509 2443.0 144.045654 3594.0 151.998123 5710.0 155.061478 387053.0 158.061584 5763.0 167.018082 22973.0 172.003052 20571.0 179.992355 50611.0 181.584259 3440.0 182.072815 13992.0 182.933136 2680.0 185.435165 2776.0 187.034042 15428.0 187.758102 2730.0 195.987274 4323.0 197.059586 28912.0 198.067703 14063.0 199.125351 3821.0 199.998688 108055.0 207.88121 2823.0 210.213028 4722.0 213.103485 2671.0 214.044495 4238.0 225.07814 292568.0 228.023575 4636.0 230.039597 3981.0 236.070984 11304.0 241.045868 2991.0 241.072006 20442.0 245.0065 4339.0 255.034729 85058.0 255.063339 4305.0 256.042511 190350.0 257.050171 168234.0 269.051819 22116.0 269.081451 3033.0 271.066101 28628.0 295.088135 3087.0 297.043976 41043.0 329.52536 3176.0 332.09314 25258.0 352.101898 36808.0 357.925751 15102.0 380.141388 42012.0 406.077911 87656.0 426.084198 162202.0 775.684753 2746.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124856 PEPMASS=450.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-difluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamid e CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(F)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15F2N5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=SUNMLZFFYMQMGE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124856 SCANS=22420 59.116989 2503.0 70.086151 2817.0 72.839622 2588.0 75.303413 2732.0 80.949829 2621.0 92.361443 3990.0 104.267319 3775.0 120.728333 2802.0 126.215874 2926.0 210.369812 2976.0 279.030243 70877.0 280.03833 14563.0 321.04187 3285.0 450.07962 2927323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124857 PEPMASS=357.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monoolein CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- INCHIAUX=RZRNAYUHWVFMIP-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124857 SCANS=22421 53.039261 40515.0 55.054932 900333.0 55.057789 52652.0 57.03421 185013.0 57.070572 673876.0 67.054916 1244659.0 68.842072 28690.0 69.070503 1337080.0 71.086166 366191.0 75.044724 54678.0 79.054749 781529.0 81.070427 1273887.0 83.086014 844627.0 85.101608 170000.0 86.035469 34736.0 91.054832 57560.0 93.070343 876986.0 95.085968 1102668.0 95.092819 41608.0 97.065292 441339.0 97.101517 520307.0 107.085823 637780.0 109.10141 593105.0 111.080856 164544.0 111.117111 196832.0 121.101349 1079849.0 123.117104 212075.0 123.193497 31532.0 129.091736 40199.0 135.116776 984686.0 137.13295 67896.0 139.111633 49284.0 149.132278 330770.0 150.11377 33321.0 151.148453 124876.0 163.148453 213964.0 165.163849 59944.0 177.162918 52102.0 191.179901 72812.0 205.194687 42025.0 210.076935 60477.0 242.5867 32493.0 247.241745 1478759.0 265.252228 1634171.0 283.263458 204978.0 339.289154 1179701.0 357.297028 237182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124858 PEPMASS=339.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Monoolein CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO INCHI=InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- INCHIAUX=RZRNAYUHWVFMIP-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124858 SCANS=22422 51.059269 8655.0 53.002991 19815.0 53.039261 19363.0 55.018539 11034.0 55.054939 803770.0 57.034199 422096.0 57.067379 13312.0 57.07058 340061.0 59.049789 10462.0 63.671909 7653.0 66.050339 9292.0 67.054893 553364.0 67.82962 7772.0 69.070534 1129607.0 70.474792 7998.0 71.049744 34993.0 71.086159 143161.0 79.054764 235536.0 81.07048 556964.0 83.049797 11094.0 83.086128 606749.0 85.065079 31371.0 85.101631 67834.0 91.05471 54071.0 93.070328 277819.0 95.085991 555079.0 97.065224 119309.0 97.10157 301085.0 99.080673 16809.0 107.085823 165767.0 109.101471 212149.0 111.080971 62068.0 111.117233 74182.0 117.215248 8562.0 121.101257 230754.0 123.117287 75057.0 125.096458 36466.0 135.116776 190363.0 137.132736 33170.0 139.111786 35865.0 149.132614 76337.0 151.14772 34753.0 153.126663 11642.0 157.992523 8827.0 163.147995 40963.0 165.164154 13449.0 167.142914 11125.0 177.164047 14429.0 191.179596 11540.0 220.098129 8609.0 247.241806 126993.0 265.252075 316387.0 266.961853 8863.0 339.289001 2454015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124859 PEPMASS=403.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-{(1E)-2-[4-(4-methylpiperazinyl)-3-nitrophenyl]vinyl}-5-nitropyrimidine-2,4- diol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCN(c2ccc(C=Cc3nc(O)nc(O)c3[N+](=O)[O-])cc2[N+](=O)[O-])CC1 INCHI=InChI=1S/C17H18N6O6/c1-20-6-8-21(9-7-20)13-5-3-11(10-14(13)22(26)27)2-4-12-15(23(28)29)16(24)19-17(25)18-12/h2-5,10H,6-9H2,1H3,(H2,18,19,24,25)/b4-2+ INCHIAUX=WKRPMJFFYWUCQE-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124859 SCANS=22423 56.050018 21808.0 57.057621 3507.0 58.065609 388102.0 66.969368 2423.0 70.065483 64652.0 72.080917 3488.0 82.404877 2970.0 85.076431 3757.0 86.060226 176728.0 93.751762 3645.0 100.075722 3498.0 119.060257 4110.0 129.074631 2952.0 131.060516 4976.0 135.123352 2747.0 138.80452 2756.0 143.060501 5436.0 144.146973 2401.0 145.039841 3121.0 145.075821 3917.0 147.055405 10100.0 149.473404 2604.0 155.059708 3720.0 157.076233 3270.0 158.071747 4595.0 159.054764 21210.0 167.06015 2914.0 170.071335 28716.0 171.055008 5370.0 173.071182 5602.0 182.071487 13519.0 183.07814 3434.0 184.086685 6199.0 186.06601 2991.0 196.086502 31944.0 198.066757 3434.0 198.103699 2791.0 200.081863 4727.0 202.098404 3744.0 208.088806 3739.0 212.081436 10527.0 214.097092 11227.0 215.069977 3015.0 216.11351 11566.0 223.097076 4423.0 225.11322 33643.0 227.128403 12579.0 237.07489 2912.0 237.113632 15535.0 239.128586 84624.0 239.154358 5030.0 240.076706 2848.0 250.114868 3287.0 253.071411 3275.0 255.124268 3124.0 265.072266 10764.0 273.133667 27433.0 279.086639 12396.0 280.083557 3978.0 280.119019 5162.0 308.112762 5852.0 322.12915 16662.0 323.122223 2894.0 354.109161 2853.0 369.131897 13851.0 403.135529 947003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124860 PEPMASS=401.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-{(1E)-2-[4-(4-methylpiperazinyl)-3-nitrophenyl]vinyl}-5-nitropyrimidine-2,4- diol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCN(c2ccc(C=Cc3nc(O)nc(O)c3[N+](=O)[O-])cc2[N+](=O)[O-])CC1 INCHI=InChI=1S/C17H18N6O6/c1-20-6-8-21(9-7-20)13-5-3-11(10-14(13)22(26)27)2-4-12-15(23(28)29)16(24)19-17(25)18-12/h2-5,10H,6-9H2,1H3,(H2,18,19,24,25)/b4-2+ INCHIAUX=WKRPMJFFYWUCQE-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124860 SCANS=22424 64.474533 2287.0 65.014267 2074.0 73.667023 2370.0 80.98455 2292.0 85.003998 5943.0 86.694504 2944.0 94.164177 2436.0 104.310081 3483.0 106.304764 2129.0 109.003937 4346.0 113.034737 2350.0 121.583183 2351.0 124.21566 2550.0 124.999092 4734.0 141.635773 2642.0 168.057022 10996.0 354.120544 13113.0 398.097931 3059.0 401.121216 572408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124861 PEPMASS=511.259 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1,2,3,4-tetrahydrobeta-car boline-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C32H34N2O4/c1-37-28-16-15-21(17-22(28)19-38-29-14-8-6-11-23(29)20-9-3-2-4-10-20)30-31-25(18-27(34-30)32(35)36)24-12-5-7-13-26(24)33-31/h5-8,11-17,20,27,30,33-34H,2-4,9-10,18-19H2,1H3,(H,35,36) INCHIAUX=BCGIWCUTZNLMGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124861 SCANS=22425 50.1474 4630.0 60.451611 4431.0 65.038811 19106.0 65.396057 4155.0 67.054443 18267.0 71.994431 4306.0 74.023987 52862.0 79.05442 32344.0 81.07 27233.0 91.054298 138378.0 93.069977 61012.0 95.042221 5303.0 95.04911 124222.0 103.053963 27382.0 105.069801 155065.0 106.040977 16585.0 106.065033 94213.0 107.049026 20049.0 107.085091 29658.0 109.064651 26688.0 115.054192 35628.0 117.057487 35203.0 117.069298 41641.0 118.065033 57045.0 119.04911 19005.0 120.056732 6493.0 120.080566 30303.0 121.064651 412305.0 123.079933 28938.0 124.052406 10273.0 129.069763 21395.0 130.065033 285123.0 131.073105 36791.0 132.080597 46152.0 133.064514 30326.0 133.075424 8370.0 134.060715 11983.0 134.072433 49182.0 134.096619 34820.0 135.080261 346154.0 136.075134 6564.0 138.067764 5444.0 142.065201 45164.0 143.072739 34027.0 144.080658 463515.0 145.051758 39577.0 145.064545 35843.0 146.059891 164875.0 146.096008 4691.0 147.067017 17048.0 147.079788 9901.0 148.075333 68197.0 149.083237 28795.0 154.064819 40156.0 156.080093 6366.0 159.068405 38044.0 159.091675 25381.0 160.075577 249752.0 161.046188 5137.0 161.083282 25931.0 162.091003 54112.0 167.072739 24607.0 168.080185 10223.0 169.075882 216252.0 170.060196 6525.0 171.091034 42854.0 174.055481 63828.0 174.073624 8124.0 174.091049 181752.0 176.06926 6188.0 180.08046 69233.0 187.111755 6437.0 188.070557 38472.0 189.127167 75081.0 191.072266 9694.0 192.064758 133449.0 192.07962 11068.0 198.09169 7402.0 202.077011 19076.0 203.086517 8143.0 204.080658 675202.0 205.088287 115034.0 206.077667 5973.0 206.097427 40894.0 207.08873 6844.0 208.539963 8979.0 208.559021 9678.0 215.081894 56334.0 216.080795 9093.0 217.088074 665883.0 218.095993 431404.0 219.104065 354021.0 220.075317 32058.0 220.111832 252905.0 220.135742 5403.0 221.119568 5285.0 228.080322 28101.0 229.087509 32269.0 230.096085 1087804.0 231.103882 2282803.0 232.075363 1273177.0 232.111755 439673.0 233.083176 144335.0 233.121689 49216.0 234.091888 80931.0 234.127258 1276361.0 235.099548 6909.0 236.107086 6204.0 241.088501 8129.0 242.09581 91699.0 243.10408 239280.0 244.111954 86950.0 245.081894 15015.0 246.091049 166863.0 246.118042 13361.0 247.098724 3393859.0 248.106522 682729.0 249.114487 105146.0 250.121414 10053.0 257.080322 6632.0 257.108154 30995.0 258.089966 20143.0 258.114929 17731.0 259.096985 39096.0 259.125122 37528.0 260.106415 231752.0 261.114624 64718.0 262.122192 3428222.0 263.129944 406074.0 264.137787 274016.0 265.110077 37684.0 272.104828 10164.0 273.108734 8274.0 274.122162 420098.0 275.117523 25793.0 276.126678 8365.0 287.117828 10773.0 288.099823 8785.0 289.132843 548084.0 290.142426 5621.0 291.148499 694571.0 306.111664 86191.0 307.171783 31942.0 309.18396 171019.0 324.195251 34281.0 335.138153 1406507.0 336.147491 10365.0 353.14743 54583.0 356.164795 24149.0 367.128113 7238.0 382.199066 26294.0 424.226074 329043.0 437.233917 198534.0 438.241699 726094.0 465.250946 6783.0 467.26767 21392.0 511.258209 1375472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124862 PEPMASS=509.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1,2,3,4-tetrahydrobeta-car boline-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C32H34N2O4/c1-37-28-16-15-21(17-22(28)19-38-29-14-8-6-11-23(29)20-9-3-2-4-10-20)30-31-25(18-27(34-30)32(35)36)24-12-5-7-13-26(24)33-31/h5-8,11-17,20,27,30,33-34H,2-4,9-10,18-19H2,1H3,(H,35,36) INCHIAUX=BCGIWCUTZNLMGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124862 SCANS=22426 65.16938 2695.0 68.208061 2573.0 72.008774 94661.0 73.480743 2486.0 76.725113 3298.0 92.05043 105821.0 92.379623 3381.0 106.458473 2532.0 116.05056 135379.0 116.059624 4582.0 133.065979 3807.0 141.046051 10393.0 144.045273 3148.0 146.961395 13398.0 156.069534 3402.0 167.061646 16705.0 169.077484 4306.0 173.097046 4314.0 174.95636 13271.0 175.112854 347668.0 197.06041 2749.0 231.068481 4790.0 233.108521 3071.0 243.107224 2526.0 244.112442 5749.0 246.092773 24110.0 248.107483 3008.0 257.085144 3016.0 258.092346 24546.0 261.107574 5056.0 261.140625 16427.0 262.122406 3500.0 272.10907 11946.0 273.104218 10410.0 275.118774 20932.0 289.133972 51886.0 304.913269 11825.0 306.101898 4615.0 369.43277 3205.0 380.188049 18479.0 404.975433 5112.0 436.229889 4431.0 437.225616 5633.0 448.231964 4736.0 463.241119 37891.0 465.255035 126701.0 481.162689 2665.0 509.24469 110962.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124863 PEPMASS=555.25 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{3-[(2-cyclohexylphenoxy)methyl]-4-methoxyphenyl}-1,2,3,4-tetrahydrobeta-car boline-3-carboxylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1 INCHI=InChI=1S/C32H34N2O4/c1-37-28-16-15-21(17-22(28)19-38-29-14-8-6-11-23(29)20-9-3-2-4-10-20)30-31-25(18-27(34-30)32(35)36)24-12-5-7-13-26(24)33-31/h5-8,11-17,20,27,30,33-34H,2-4,9-10,18-19H2,1H3,(H,35,36) INCHIAUX=BCGIWCUTZNLMGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124863 SCANS=22427 50.4785 2692.0 51.016842 2474.0 66.739777 3871.0 69.83017 2512.0 73.951302 3155.0 75.316902 2587.0 78.195923 2445.0 82.445122 2752.0 109.014343 2641.0 116.050797 12482.0 118.649673 3512.0 152.617401 2469.0 175.113144 6061.0 209.043747 3550.0 209.062759 4746.0 264.398987 2835.0 306.679749 2626.0 444.396667 2822.0 509.245667 11152.0 584.945801 2815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124864 PEPMASS=449.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Flavanomarein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 INCHIAUX=DGGOLFCPSUVVHX-RTHJTPBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124864 SCANS=22428 53.04631 2433.0 66.755028 2505.0 69.034149 2901.0 82.415207 2873.0 95.013657 22146.0 107.005547 4237.0 107.013748 119846.0 107.049713 4107.0 123.008614 140035.0 125.023956 5673.0 134.03743 46649.0 135.045044 1350117.0 145.029373 3928.0 149.995499 14156.0 151.003479 235065.0 161.024048 3020.0 169.014145 217700.0 205.474518 3259.0 210.313828 5370.0 213.056412 3737.0 241.050186 5939.0 268.037781 5320.0 269.045288 42275.0 287.055908 526946.0 313.055969 35870.0 431.098633 37537.0 449.108826 351868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124865 PEPMASS=473.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Flavanomarein CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 INCHIAUX=DGGOLFCPSUVVHX-RTHJTPBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124865 SCANS=22429 50.446941 2942.0 55.85804 2982.0 56.158001 3209.0 59.594509 2439.0 73.955238 2637.0 77.064301 3050.0 82.398827 2969.0 127.161003 3318.0 144.216492 2593.0 172.761536 2903.0 174.999878 131813.0 181.913666 2732.0 185.041641 49031.0 211.045074 3798.0 252.659851 3039.0 290.356384 2922.0 311.051483 110410.0 337.052368 225013.0 355.062653 89926.0 473.104462 1239265.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124866 PEPMASS=485.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Flavanomarein CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1 INCHIAUX=DGGOLFCPSUVVHX-RTHJTPBESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124866 SCANS=22430 66.507317 2362.0 72.089996 2344.0 78.395218 2479.0 87.037682 2296.0 87.967453 2426.0 104.296799 2607.0 107.013817 3326.0 107.084213 2846.0 123.008423 4099.0 134.312012 2434.0 135.044937 70821.0 151.003662 19183.0 168.774643 2352.0 169.014236 13785.0 225.734131 2803.0 287.055725 15519.0 297.472321 2578.0 320.497772 2584.0 335.530121 2608.0 421.765961 3013.0 434.200653 3060.0 449.109009 44307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124867 PEPMASS=214.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kainic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CNC(C(=O)O)C1CC(=O)O INCHI=InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 INCHIAUX=VLSMHEGGTFMBBZ-OOZYFLPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124867 SCANS=22431 53.03915 16097.0 53.064529 2478.0 55.054821 4484.0 55.934872 48777.0 56.965118 2456.0 57.0704 2686.0 60.044849 5125.0 66.642723 2556.0 67.054657 59364.0 68.049858 71468.0 70.029037 4305.0 70.065468 2757.0 71.04892 2499.0 74.023987 184431.0 75.328537 2563.0 79.054413 29044.0 80.049744 492401.0 81.064796 5186.0 81.070129 128524.0 82.02903 3379.0 82.065308 10254.0 82.385696 2892.0 84.044662 16633.0 85.028343 13582.0 85.064972 11266.0 88.039421 55858.0 91.054459 12737.0 93.069878 84262.0 94.02916 5720.0 94.065277 17452.0 95.049187 5412.0 95.085602 266796.0 96.044273 4152.0 96.080704 13728.0 97.064728 19044.0 99.080452 49821.0 105.069893 43170.0 107.072899 15365.0 107.085281 35838.0 108.043907 6205.0 108.080704 87487.0 109.064728 56838.0 109.088463 31691.0 110.096512 12140.0 112.039238 77946.0 118.834923 2770.0 121.064636 16574.0 122.096336 695153.0 123.08033 66577.0 124.111954 5533.0 126.054893 131924.0 132.080643 2958.0 133.064224 4673.0 136.185928 2649.0 138.055115 5062.0 138.091568 2801.0 139.075058 20247.0 140.10643 5944.0 141.000351 12853.0 141.091049 12717.0 150.091278 184431.0 151.074799 3866.0 152.106628 11073.0 154.086044 75261.0 158.026779 5672.0 166.0858 2714.0 168.101791 630482.0 168.924133 4086.0 178.086121 12923.0 183.911911 40605.0 185.927811 10430.0 186.112244 5780.0 186.935623 10739.0 196.096664 88195.0 201.923126 32954.0 203.938202 36690.0 213.922668 56684.0 214.107132 853154.0 219.933533 16107.0 231.933212 6009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124868 PEPMASS=212.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kainic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CNC(C(=O)O)C1CC(=O)O INCHI=InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1 INCHIAUX=VLSMHEGGTFMBBZ-OOZYFLPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124868 SCANS=22432 72.00869 26730.0 82.029503 39194.0 86.024529 28199.0 92.378487 2583.0 102.577454 2455.0 106.066093 16962.0 108.044693 2415.0 122.097 3561.0 132.080933 5291.0 150.09169 20698.0 168.102646 182695.0 194.081787 47489.0 210.283585 4824.0 210.302872 2733.0 212.092514 346652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124869 PEPMASS=515.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(5-formyl-2,4-dioxo(1,3-dihydropyrimidinyl))-2-[(4-methylphenylcarbonyloxy)m ethyl]oxolan-3-yl 4-methylbenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)OCC2OC(n3cc(C=O)c(O)nc3=O)CC2OC(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H24N2O8/c1-15-3-7-17(8-4-15)24(31)34-14-21-20(36-25(32)18-9-5-16(2)6-10-18)11-22(35-21)28-12-19(13-29)23(30)27-26(28)33/h3-10,12-13,20-22H,11,14H2,1-2H3,(H,27,30,33) INCHIAUX=BTXDTLDRUMNVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124869 SCANS=22433 53.03915 43954.0 56.965309 4614.0 67.974327 2784.0 81.033836 847405.0 82.403236 3175.0 96.135803 3072.0 100.990623 3677.0 106.442932 3182.0 119.049202 13003.0 126.970131 6060.0 136.216934 3778.0 144.98111 22003.0 159.041992 44913.0 163.011398 583696.0 167.997391 3473.0 204.038528 4072.0 210.936951 3340.0 239.067734 825269.0 249.612366 2817.0 257.080109 5168.0 280.093445 28579.0 335.007355 3971.0 375.120026 15977.0 393.038513 4383.0 429.877228 2800.0 436.042389 5417.0 515.051208 31023.0 533.060486 16668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124870 PEPMASS=491.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(5-formyl-2,4-dioxo(1,3-dihydropyrimidinyl))-2-[(4-methylphenylcarbonyloxy)m ethyl]oxolan-3-yl 4-methylbenzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)OCC2OC(n3cc(C=O)c(O)nc3=O)CC2OC(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H24N2O8/c1-15-3-7-17(8-4-15)24(31)34-14-21-20(36-25(32)18-9-5-16(2)6-10-18)11-22(35-21)28-12-19(13-29)23(30)27-26(28)33/h3-10,12-13,20-22H,11,14H2,1-2H3,(H,27,30,33) INCHIAUX=BTXDTLDRUMNVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124870 SCANS=22434 87.193062 2837.0 93.439621 2412.0 94.738007 2631.0 104.305397 2589.0 104.325203 2353.0 104.741226 2688.0 112.985497 2926.0 135.045166 146830.0 139.014587 17912.0 266.985718 5092.0 316.982574 22887.0 351.060394 4035.0 355.093079 68547.0 366.979309 47739.0 386.985291 31407.0 406.991821 3579.0 410.972137 3827.0 450.984436 2916.0 470.982056 3634.0 490.977173 11162.0 491.147125 45097.0 517.055359 3044.0 940.588684 3166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124871 PEPMASS=493.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(5-formyl-2,4-dioxo(1,3-dihydropyrimidinyl))-2-[(4-methylphenylcarbonyloxy)m ethyl]oxolan-3-yl 4-methylbenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)OCC2OC(n3cc(C=O)c(O)nc3=O)CC2OC(=O)c2ccc(C)cc2)cc1 INCHI=InChI=1S/C26H24N2O8/c1-15-3-7-17(8-4-15)24(31)34-14-21-20(36-25(32)18-9-5-16(2)6-10-18)11-22(35-21)28-12-19(13-29)23(30)27-26(28)33/h3-10,12-13,20-22H,11,14H2,1-2H3,(H,27,30,33) INCHIAUX=BTXDTLDRUMNVOG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124871 SCANS=22435 50.468201 2583.0 53.039108 26005.0 53.670361 2482.0 59.051651 3167.0 73.955673 3045.0 80.645042 2649.0 81.033836 587784.0 82.401199 4449.0 85.26339 2434.0 91.054916 2962.0 101.161041 2595.0 119.049454 23244.0 169.083267 2584.0 191.41568 2688.0 224.673401 2639.0 310.468414 2685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124872 PEPMASS=553.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxybenz o[3,4-b]benzo[d]furan-3-yl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1cc3oc4ccccc4c3cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H25ClN2O5/c1-18-23(24-14-21(38-2)12-13-27(24)35(18)32(37)19-8-10-20(33)11-9-19)16-31(36)34-26-17-29-25(15-30(26)39-3)22-6-4-5-7-28(22)40-29/h4-15,17H,16H2,1-3H3,(H,34,36) INCHIAUX=KIRBVEROVRMIQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124872 SCANS=22436 50.01561 47833.0 51.02346 149298.0 55.018532 13419.0 60.537251 4232.0 60.98452 5099.0 62.507671 3601.0 62.963619 4218.0 74.01564 6694.0 75.02317 59462.0 79.018143 53213.0 86.999817 377064.0 93.03373 6704.0 106.464638 3797.0 110.847816 3781.0 110.999413 44202.0 111.043861 17202.0 114.994476 49628.0 118.648483 4253.0 128.026001 3958.0 129.010071 135655.0 131.071991 3881.0 138.994537 7178438.0 139.997772 55318.0 159.067596 7684.0 174.09137 66618.0 182.060684 3774.0 195.973679 4253.0 198.053696 6874.0 199.062622 258140.0 207.627579 19504.0 207.649933 7296.0 214.086151 357562.0 218.417679 3660.0 235.099274 7054.0 256.098206 4763.0 262.086517 5836.0 268.054047 4332.0 270.067444 25142.0 274.77301 3683.0 290.838623 4694.0 312.078094 2392089.0 313.081238 52306.0 340.074799 33546.0 397.155945 6843.0 535.140259 36624.0 553.151306 112206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124873 PEPMASS=575.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxybenz o[3,4-b]benzo[d]furan-3-yl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1cc3oc4ccccc4c3cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H25ClN2O5/c1-18-23(24-14-21(38-2)12-13-27(24)35(18)32(37)19-8-10-20(33)11-9-19)16-31(36)34-26-17-29-25(15-30(26)39-3)22-6-4-5-7-28(22)40-29/h4-15,17H,16H2,1-3H3,(H,34,36) INCHIAUX=KIRBVEROVRMIQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124873 SCANS=22437 92.375397 3285.0 104.563042 2826.0 104.896423 2965.0 125.883789 2946.0 127.162743 3251.0 136.206528 3366.0 140.991592 6774.0 151.259018 2657.0 184.611374 3282.0 318.029297 4095.0 467.525146 2779.0 575.134094 1881620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124874 PEPMASS=551.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methylindol-3-yl}-N-(2-methoxybenz o[3,4-b]benzo[d]furan-3-yl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=Nc1cc3oc4ccccc4c3cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H25ClN2O5/c1-18-23(24-14-21(38-2)12-13-27(24)35(18)32(37)19-8-10-20(33)11-9-19)16-31(36)34-26-17-29-25(15-30(26)39-3)22-6-4-5-7-28(22)40-29/h4-15,17H,16H2,1-3H3,(H,34,36) INCHIAUX=KIRBVEROVRMIQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124874 SCANS=22438 94.203293 2683.0 108.990387 6079.0 111.000618 17357.0 148.95668 4614.0 154.99147 11784.0 155.038345 4244.0 157.053207 19173.0 158.061127 161714.0 160.041397 2764.0 184.040741 3027.0 197.048325 80439.0 198.056183 3819.0 204.990082 4787.0 212.072235 6086.0 220.984741 4275.0 224.034439 23303.0 239.022202 13776.0 242.986725 12234.0 244.984909 3001.0 254.037323 18062.0 254.986649 3394.0 255.04628 32653.0 259.315765 2937.0 266.985626 11843.0 267.044891 11544.0 268.054016 12384.0 269.061981 66081.0 270.069 5747.0 278.036865 3836.0 278.913391 4852.0 279.046936 23282.0 282.032898 122341.0 295.039459 10716.0 296.047638 13967.0 297.056335 82698.0 297.088928 2999.0 301.051422 3270.0 312.079559 93913.0 316.982788 3021.0 328.984406 11195.0 338.058411 5128.0 352.981293 4331.0 378.979218 5227.0 414.888824 3111.0 453.222839 2933.0 466.971924 3926.0 490.97757 3206.0 510.973572 5642.0 530.966736 20324.0 550.985413 85244.0 551.137634 387773.0 1091.369873 3160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124875 PEPMASS=424.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yloxy)-2H-3,4,5, 6-tetrahydropyran-3-yl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O INCHI=InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21) INCHIAUX=QCTHLCFVVACBSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124875 SCANS=22439 50.66143 2764.0 50.820518 2137.0 55.824959 2168.0 113.575974 2259.0 131.050293 19102.0 131.878204 2339.0 133.029343 6072.0 147.045593 3555.0 157.974335 3753.0 172.110825 2421.0 174.056091 10167.0 175.0401 1043643.0 216.06723 8879.0 219.046066 2521.0 244.624451 2544.0 250.599731 2644.0 300.088135 4147.0 413.417023 2758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124876 PEPMASS=402.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yloxy)-2H-3,4,5, 6-tetrahydropyran-3-yl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O INCHI=InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21) INCHIAUX=QCTHLCFVVACBSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124876 SCANS=22440 73.942673 2446.0 84.233978 2382.0 84.96125 2805.0 86.050987 3062.0 92.368156 2605.0 107.16983 2621.0 113.550423 2517.0 138.055222 9913.0 143.032318 3706.0 157.953934 2925.0 199.036713 747077.0 200.467361 2562.0 217.04808 16970.0 226.068619 354942.0 240.064316 15439.0 273.751556 3296.0 281.466492 2744.0 306.023376 3122.0 354.97641 3211.0 402.115814 534452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124877 PEPMASS=380.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yloxy)-2H-3,4,5, 6-tetrahydropyran-3-yl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O INCHI=InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21) INCHIAUX=QCTHLCFVVACBSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124877 SCANS=22441 50.875389 2399.0 53.039131 3714.0 55.018299 3604.0 56.050091 4560.0 58.006062 2630.0 60.04496 4539.0 64.525681 2194.0 69.033836 15035.0 70.065536 4353.0 72.70546 2332.0 73.81321 2249.0 73.94577 3379.0 79.054649 3074.0 80.049843 5202.0 81.033798 18647.0 82.065407 3229.0 83.01297 2876.0 84.039497 2932.0 84.044724 54764.0 90.177673 2150.0 92.19989 2673.0 96.044533 93225.0 97.028557 18659.0 98.060173 35655.0 99.04451 3400.0 105.069862 4578.0 109.028267 24355.0 118.235367 2783.0 126.055023 86839.0 127.039307 5063.0 130.023758 2659.0 138.055023 338700.0 144.065628 71151.0 162.103226 2923.0 168.065567 74950.0 168.081528 2692.0 177.038528 4043.0 177.054642 61823.0 186.076126 68092.0 204.086716 80706.0 210.943375 2958.0 294.585663 2498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124878 PEPMASS=414.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yloxy)-2H-3,4,5, 6-tetrahydropyran-3-yl]acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O INCHI=InChI=1S/C18H21NO8/c1-8-5-14(22)26-12-6-10(3-4-11(8)12)25-18-15(19-9(2)21)17(24)16(23)13(7-20)27-18/h3-6,13,15-18,20,23-24H,7H2,1-2H3,(H,19,21) INCHIAUX=QCTHLCFVVACBSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124878 SCANS=22442 51.940498 2480.0 55.159641 2283.0 73.953743 2255.0 82.400467 3844.0 84.534142 2648.0 101.747704 2599.0 104.285599 3277.0 131.050079 9870.0 133.028946 4226.0 147.044632 2865.0 159.349854 2266.0 175.03978 557349.0 183.024445 2564.0 192.661484 2349.0 193.249207 2353.0 209.040512 9604.0 211.017075 4131.0 332.202942 2691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124879 PEPMASS=484.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-{3-methyl-7-[(4-nitrophenyl)methyl]-2,6-dioxo(1,3,7-trihydropurin-8-yl)}p iperazinyl)-4-oxobutanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1nc(N1CCN(C(=O)CCC(=O)O)CC1)n2Cc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H23N7O7/c1-24-18-17(19(32)23-21(24)33)27(12-13-2-4-14(5-3-13)28(34)35)20(22-18)26-10-8-25(9-11-26)15(29)6-7-16(30)31/h2-5H,6-12H2,1H3,(H,30,31)(H,23,32,33) INCHIAUX=LERMHBXFXPARSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124879 SCANS=22443 67.029808 6835.0 71.013382 3966.0 71.049782 16120.0 72.045013 3539.0 82.029541 13933.0 82.41655 3050.0 92.394699 5211.0 98.02475 224650.0 98.061043 43843.0 99.002068 4186.0 99.00885 83885.0 107.037407 5063.0 116.035103 22287.0 122.023697 3976.0 124.040413 21324.0 136.040466 56534.0 142.051163 26760.0 149.046616 44060.0 158.002014 3658.0 162.056122 6148.0 163.049088 4276.0 163.063171 4475.0 165.041641 15062.0 167.056854 3604.0 177.029755 24022.0 178.050049 6743.0 179.045044 257643.0 180.052826 56680.0 180.238586 3184.0 190.036728 36526.0 191.043655 12568.0 192.052902 2469944.0 193.060242 4833.0 202.166565 3503.0 204.052643 122501.0 205.060547 165809.0 206.06842 115431.0 208.239914 4534.0 208.260086 14144.0 209.476837 2844.0 210.039642 12103.0 212.23082 3370.0 218.067993 17673.0 228.067108 3527.0 232.083847 6967.0 233.078781 28420.0 244.08371 4238.0 247.094986 70578.0 248.103317 28759.0 249.110367 16088.0 261.110901 5019.0 269.06778 13141.0 281.068237 18420.0 284.080322 5324.0 298.059174 7003.0 299.066986 14292.0 304.092682 88987.0 304.128601 6815.0 313.142487 4659.0 315.085449 24146.0 327.119781 5265.0 331.116058 7686.0 341.100555 20875.0 343.115601 14051.0 384.142639 668328.0 419.139221 3622.0 466.147949 172893.0 466.48175 3476.0 484.15863 961804.0 817.02301 3844.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124880 PEPMASS=486.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(4-{3-methyl-7-[(4-nitrophenyl)methyl]-2,6-dioxo(1,3,7-trihydropurin-8-yl)}p iperazinyl)-4-oxobutanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1nc(N1CCN(C(=O)CCC(=O)O)CC1)n2Cc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H23N7O7/c1-24-18-17(19(32)23-21(24)33)27(12-13-2-4-14(5-3-13)28(34)35)20(22-18)26-10-8-25(9-11-26)15(29)6-7-16(30)31/h2-5H,6-12H2,1H3,(H,30,31)(H,23,32,33) INCHIAUX=LERMHBXFXPARSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124880 SCANS=22444 55.015381 5789.0 55.018429 154709.0 55.054771 6733.0 56.049992 112686.0 57.03384 17239.0 57.057781 95558.0 58.06554 5594.0 58.079479 3646.0 66.296593 3666.0 66.301117 4076.0 67.042152 8559.0 68.037453 6688.0 68.049896 164230.0 69.045021 19753.0 69.057747 76304.0 70.065536 389475.0 70.858261 3645.0 71.060837 34142.0 71.073547 5500.0 72.69101 3912.0 73.028793 249233.0 78.046722 114719.0 80.049583 19392.0 81.057343 8610.0 82.040443 4591.0 82.052948 4742.0 82.065712 27667.0 82.404037 4254.0 83.048431 6787.0 83.060471 16173.0 83.073303 31578.0 84.068352 7763.0 86.071564 7305.0 92.38588 5376.0 94.040329 7949.0 94.065178 5390.0 95.060516 7857.0 95.072693 5297.0 96.044373 17100.0 96.055794 8101.0 96.080772 18598.0 97.063103 7107.0 98.060112 259813.0 101.023399 378804.0 106.041237 59427.0 106.065277 5278.0 108.055344 14437.0 109.051308 4695.0 109.063164 22104.0 109.076141 23795.0 110.059227 51428.0 110.083817 5687.0 111.067932 30367.0 121.075981 6819.0 122.036362 4587.0 122.060341 4543.0 122.070953 6587.0 123.066833 21249.0 124.039742 8919.0 124.050423 7963.0 124.075752 81895.0 125.046181 23314.0 125.072777 4803.0 125.082321 19413.0 126.044121 9239.0 126.054962 257070.0 133.051224 4122.0 134.058746 22593.0 135.066406 52144.0 135.077072 6321.0 136.039825 30572.0 136.050003 5939.0 136.074402 52082.0 137.057938 8376.0 137.082108 9086.0 138.053558 97623.0 138.089706 5752.0 139.061584 14560.0 141.053894 4952.0 144.065582 26210.0 147.066086 15565.0 149.081863 48030.0 151.061478 55609.0 151.09819 5539.0 152.06987 24372.0 153.040939 31793.0 156.063843 41465.0 157.076431 4692.0 157.091858 4453.0 161.082047 39510.0 162.053909 8831.0 162.077087 9463.0 162.089874 51118.0 163.061737 14726.0 163.098236 6504.0 164.069229 178421.0 164.093506 15021.0 165.055008 5644.0 165.077301 19666.0 166.049088 15200.0 166.084534 7733.0 167.056137 45229.0 168.063065 4346.0 170.080429 31068.0 175.049088 4047.0 176.057175 5887.0 176.093597 4925.0 177.064346 3858.0 177.077591 79614.0 177.094757 4900.0 177.101395 5720.0 178.085083 8908.0 178.108429 7382.0 179.056442 26762.0 179.093826 4982.0 179.325409 3726.0 180.048309 7453.0 180.064301 147396.0 181.059357 1411827.0 182.066269 273685.0 183.053223 3923.0 187.074509 3888.0 188.070038 4268.0 188.932175 4165.0 189.077606 7882.0 190.085861 167642.0 190.105072 6149.0 192.051239 28040.0 192.06633 17184.0 192.10054 4617.0 193.058411 17626.0 193.074554 8688.0 194.067078 1092801.0 195.074768 160780.0 195.093079 7634.0 202.109161 5699.0 204.077209 24963.0 205.05835 40422.0 205.095932 17066.0 206.065811 119388.0 207.075043 919305.0 208.082336 194284.0 208.103531 4944.0 209.090683 162225.0 210.061905 53676.0 212.610687 5306.0 216.125214 7442.0 217.072403 7066.0 218.066711 70502.0 219.075455 21223.0 220.082718 541394.0 221.090454 83361.0 222.098602 213029.0 222.123383 6361.0 223.105072 6292.0 227.064758 28535.0 231.074097 4033.0 232.084778 88343.0 233.053391 15482.0 233.09285 524393.0 234.062057 58087.0 234.098373 185685.0 235.068893 28193.0 235.094803 235855.0 236.077881 63632.0 239.89122 3703.0 247.093735 44420.0 248.079086 11989.0 248.101425 334189.0 249.082199 8358.0 249.109497 154279.0 250.117004 566222.0 251.125214 24380.0 259.093536 72859.0 260.075531 31211.0 260.102173 33172.0 261.082886 5845.0 262.09317 6542.0 267.098267 5093.0 273.109619 44895.0 276.096924 17378.0 276.131775 3715.0 277.107147 5502.0 285.07605 4850.0 285.110718 21031.0 287.124908 59942.0 288.134125 17052.0 289.107483 7204.0 303.120392 20050.0 304.090759 8939.0 304.127014 131014.0 304.164307 7017.0 317.108429 5400.0 332.122406 411410.0 333.130035 6199.0 349.125092 18805.0 350.132904 607475.0 386.15686 710045.0 440.168854 8639.0 468.162262 3287016.0 486.172852 2315578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124881 PEPMASS=530.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(4-{3-methyl-7-[(4-nitrophenyl)methyl]-2,6-dioxo(1,3,7-trihydropurin-8-yl)}p iperazinyl)-4-oxobutanoic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1nc(N1CCN(C(=O)CCC(=O)O)CC1)n2Cc1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C21H23N7O7/c1-24-18-17(19(32)23-21(24)33)27(12-13-2-4-14(5-3-13)28(34)35)20(22-18)26-10-8-25(9-11-26)15(29)6-7-16(30)31/h2-5H,6-12H2,1H3,(H,30,31)(H,23,32,33) INCHIAUX=LERMHBXFXPARSD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124881 SCANS=22445 52.352482 2504.0 52.417641 2212.0 115.364281 3138.0 118.67469 2681.0 123.544746 2471.0 164.05394 2751.0 192.052811 15797.0 369.578339 2650.0 484.157623 12391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124882 PEPMASS=525.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[(1Z)-2-(4-bromo-3-nitrophenyl)-1-azavinyl]amino}-2-amino-9-[3,4-dihydroxy- 5-(hydroxymethyl)oxolan-2-yl]hydropurin-6-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C17H17BrN8O7/c18-7-2-1-6(3-8(7)26(31)32)4-20-24-17-21-10-13(22-16(19)23-14(10)30)25(17)15-12(29)11(28)9(5-27)33-15/h1-4,9,11-12,15,27-29H,5H2,(H,21,24)(H3,19,22,23,30)/b20-4- INCHIAUX=RRWDASUNMJTBTI-YQLNASGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124882 SCANS=22446 53.014061 3621.0 55.018211 5087.0 55.029518 255633.0 57.033852 7614.0 68.024681 227196.0 69.008659 182577.0 69.033363 9259.0 70.040352 48497.0 71.01281 4506.0 73.028709 8011.0 74.096603 4217.0 76.734497 3928.0 85.028633 6068.0 92.377487 4500.0 95.035248 201005.0 96.019127 48338.0 96.043037 15920.0 97.050812 99789.0 98.058594 20265.0 104.049217 4098.0 104.286613 3746.0 108.043823 5162.0 111.030029 227436.0 121.038223 5583.0 122.046089 47768.0 123.029999 1825361.0 124.037758 241072.0 125.045937 6371.0 136.213379 4303.0 137.056885 892950.0 138.040894 425781.0 140.211777 4212.0 141.041763 5043.0 142.048416 1112922.0 148.025345 17818.0 149.03302 168879.0 150.040955 25555.0 165.051804 3265006.0 166.059555 3722453.0 167.043533 328985.0 167.068405 15721.0 168.051819 4399.0 183.087692 8927.0 185.956345 4679.0 214.957397 51297.0 228.960617 61465.0 268.093811 39790.0 379.000549 6939.0 393.004517 5482309.0 485.128723 5782.0 525.047974 23318.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124883 PEPMASS=523.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[(1Z)-2-(4-bromo-3-nitrophenyl)-1-azavinyl]amino}-2-amino-9-[3,4-dihydroxy- 5-(hydroxymethyl)oxolan-2-yl]hydropurin-6-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C17H17BrN8O7/c18-7-2-1-6(3-8(7)26(31)32)4-20-24-17-21-10-13(22-16(19)23-14(10)30)25(17)15-12(29)11(28)9(5-27)33-15/h1-4,9,11-12,15,27-29H,5H2,(H,21,24)(H3,19,22,23,30)/b20-4- INCHIAUX=RRWDASUNMJTBTI-YQLNASGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124883 SCANS=22447 54.91016 3112.0 57.802361 4020.0 60.679138 2935.0 65.013863 5546.0 65.891479 3026.0 65.998123 6253.0 66.009331 166419.0 68.013603 4264.0 68.024933 16769.0 69.008919 34161.0 78.009293 4319.0 78.918709 45222.0 79.012787 3641.0 79.017143 29583.0 80.025108 66366.0 82.040741 16482.0 92.383102 3889.0 93.020393 73402.0 94.004257 21837.0 95.036041 34625.0 96.020264 84848.0 106.028313 34151.0 107.01239 21204.0 107.036079 29817.0 108.020401 26501.0 109.051979 4294.0 110.036057 7605.0 118.015762 15548.0 119.036163 5855.0 120.031433 87783.0 121.015503 94443.0 121.039093 56101.0 122.023331 223673.0 122.046898 81720.0 123.020813 7864.0 123.031013 97389.0 126.031067 20490.0 131.369125 3288.0 133.015503 196405.0 134.047043 14761.0 135.030655 4634.0 136.026031 19451.0 137.046875 5004.0 138.041931 309198.0 141.041458 50101.0 144.031647 3984.0 146.010086 4671.0 146.046768 3433.0 148.026352 474156.0 149.033859 44255.0 150.041962 225397.0 152.057678 36814.0 157.982681 4600.0 162.042709 5923.0 163.03714 61290.0 163.050018 5239.0 164.044968 606104.0 164.057495 35159.0 165.052811 1197181.0 175.037338 23548.0 177.052841 49451.0 178.037216 4639.0 178.060669 21182.0 179.068527 25129.0 189.052628 16336.0 190.03717 4242.0 192.053207 18152.0 193.048584 14810.0 206.056732 5815.0 207.063385 147614.0 212.934692 3418.0 238.944901 11036.0 265.955902 4243.0 296.087128 92861.0 297.095398 143426.0 297.133362 5296.0 345.958557 5207.0 348.972046 4257.0 362.987701 3795.0 390.930389 3576.0 390.990906 508867.0 523.033264 1137444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124884 PEPMASS=639.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lambdamycin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O INCHI=InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 INCHIAUX=PONPPNYZKHNPKZ-RYBWXQSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124884 SCANS=22448 53.32782 3327.0 65.315224 3470.0 67.076874 3351.0 83.418419 2976.0 104.291641 3910.0 157.981613 4004.0 210.115601 3607.0 210.13443 5406.0 248.047211 13852.0 251.036102 4508.0 252.042374 36367.0 260.047485 6970.0 264.042542 19123.0 276.043213 32987.0 279.029541 12751.0 279.062866 3980.0 280.036438 24943.0 288.042847 60605.0 289.049744 48001.0 294.053131 148449.0 304.037567 301147.0 308.032471 6118.0 332.032532 1799077.0 333.039764 66267.0 357.040131 19201.0 364.022003 14987.0 639.172302 1300630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124885 PEPMASS=639.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lambdamycin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O INCHI=InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 INCHIAUX=PONPPNYZKHNPKZ-RYBWXQSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124885 SCANS=22449 54.940289 2936.0 66.652809 3162.0 66.748016 3246.0 118.664398 3224.0 128.188889 2851.0 186.269806 3460.0 209.840897 7162.0 237.019974 5629.0 248.046677 23066.0 251.036484 4394.0 252.042252 38102.0 260.047302 6327.0 264.043335 21178.0 266.057983 5490.0 276.042328 42623.0 279.029663 17804.0 279.06427 7075.0 280.036682 20625.0 288.041901 63204.0 289.049683 44922.0 294.052979 133649.0 304.037323 304840.0 308.030945 4676.0 331.605438 3066.0 332.032288 1844324.0 332.691101 3187.0 333.03952 76348.0 357.039154 7709.0 364.020782 7247.0 401.93161 3533.0 639.171936 1313321.0 640.174683 7388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124886 PEPMASS=663.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lambdamycin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O INCHI=InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 INCHIAUX=PONPPNYZKHNPKZ-RYBWXQSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124886 SCANS=22450 51.154049 2811.0 53.532452 2804.0 55.054699 2880.0 57.033871 11043.0 59.04958 6097.0 71.049294 3577.0 75.044357 17372.0 83.022507 2816.0 83.049393 17806.0 85.028618 31281.0 85.064941 7258.0 87.044228 92850.0 92.376083 4040.0 111.043617 12230.0 129.054398 5464.0 164.109879 3421.0 169.046936 89984.0 183.06221 24028.0 207.573257 3060.0 213.319916 4435.0 272.353394 3302.0 329.119843 556609.0 356.030457 15491.0 357.036133 35040.0 503.09436 125633.0 663.16748 713794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124887 PEPMASS=663.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lambdamycin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O INCHI=InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 INCHIAUX=PONPPNYZKHNPKZ-RYBWXQSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124887 SCANS=22451 52.624119 3819.0 55.054409 13723.0 57.033489 16572.0 59.049129 18672.0 71.012337 4727.0 71.048958 14013.0 73.028458 4521.0 75.043747 20373.0 83.049149 25598.0 84.100998 2979.0 85.028503 64574.0 85.064377 18815.0 87.044151 163325.0 89.131866 3038.0 99.043404 5600.0 106.894173 3990.0 111.043449 17175.0 116.60891 3352.0 118.676483 4783.0 136.236572 3556.0 140.882004 3535.0 169.04686 143852.0 183.062347 32244.0 203.275528 3669.0 324.50769 3439.0 329.11969 911120.0 356.029602 21297.0 357.036011 44697.0 503.093842 211210.0 663.167175 1275586.0 690.087524 3822.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124888 PEPMASS=379.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxy-5-oxo-6,7,8,13b-tetrahydroisoindolino[1,2-a]beta-carboline-7-car boxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26) INCHIAUX=NNRWDPOHSYYGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124888 SCANS=22452 60.467781 3330.0 91.054253 7369.0 92.37178 5256.0 103.053909 6199.0 115.053947 16797.0 117.057037 6147.0 117.069687 18611.0 118.064972 206995.0 130.065002 237068.0 136.206146 3747.0 142.064514 42216.0 143.072372 43185.0 144.044952 5291.0 144.080612 316221.0 146.059875 735696.0 148.03891 6753.0 149.046967 6464.0 158.060196 4816.0 160.075363 17393.0 162.054764 49935.0 163.062424 9037.0 164.07048 23588.0 165.053818 31456.0 169.076706 6318.0 170.059509 77415.0 174.054855 27944.0 176.070663 4527.0 177.041611 24816.0 185.071396 3812.0 188.070328 231385.0 188.089539 7760.0 190.049469 185089.0 191.056564 58552.0 192.065186 512145.0 193.049377 95575.0 194.080231 4707.0 206.080536 67111.0 208.060333 4269.0 208.995087 11997.0 213.588562 3847.0 216.06694 4304.0 218.079468 11411.0 222.075134 5119.0 232.059845 6641.0 232.097427 6368.0 243.090927 47660.0 244.098831 138968.0 244.127045 4576.0 245.106293 39690.0 247.084442 40517.0 250.070297 30333.0 258.078186 178124.0 259.08606 9055.0 260.094208 5934.0 261.101898 93109.0 262.08493 8578.0 271.085907 117268.0 272.093994 209681.0 273.102631 41060.0 274.074127 4787.0 275.080658 353108.0 276.061554 6859.0 276.091919 7401.0 286.073212 204122.0 286.106781 10493.0 287.080811 557488.0 288.088806 7415.0 289.096588 757880.0 290.10437 670188.0 291.08783 16476.0 298.072784 7841.0 299.081512 40481.0 300.088654 466577.0 301.096497 1439456.0 302.06723 70066.0 302.10437 265930.0 303.075623 294790.0 304.083374 5826.0 305.096375 15113.0 305.127655 421324.0 306.112244 19992.0 307.1073 22743.0 315.111176 9202.0 316.084076 7153.0 316.120544 8815.0 317.091278 891933.0 318.099091 228399.0 319.103149 14245.0 331.106689 66049.0 332.114807 59609.0 333.122589 3529876.0 335.13858 20132.0 335.396454 4977.0 343.514099 4419.0 361.117218 5999.0 364.104919 5766.0 378.605621 32149.0 379.128113 4473485.0 382.857941 4578.0 440.311523 4119.0 502.682892 4042.0 741.558289 3858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124889 PEPMASS=377.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxy-5-oxo-6,7,8,13b-tetrahydroisoindolino[1,2-a]beta-carboline-7-car boxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26) INCHIAUX=NNRWDPOHSYYGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124889 SCANS=22453 51.660019 3039.0 77.092308 3080.0 82.396301 4425.0 90.034286 5009.0 95.192627 3145.0 116.049797 20000.0 120.901443 3841.0 134.024429 36218.0 134.578766 3489.0 141.046097 4889.0 142.065643 20682.0 142.45668 3983.0 146.023758 4876.0 151.002914 7475.0 160.00325 6322.0 167.06131 92443.0 182.048462 38331.0 193.938812 4378.0 204.081039 5858.0 205.07663 18576.0 206.060883 4501.0 208.601334 18025.0 216.081024 19553.0 217.076538 3733.0 219.091934 38183.0 231.069641 8087.0 231.092667 21285.0 232.077133 93478.0 233.071854 263717.0 234.055176 7837.0 235.086639 14103.0 244.064148 14528.0 245.072189 5317.0 246.054443 6407.0 246.078781 35781.0 247.063339 19563.0 247.087631 300394.0 248.072083 79666.0 255.092804 4549.0 256.077087 6302.0 257.071655 41126.0 257.10257 4009.0 258.055054 3956.0 259.056793 6722.0 259.087555 195741.0 260.071899 249166.0 260.170441 3929.0 261.067139 222241.0 261.098999 14927.0 262.050903 5540.0 263.094208 5854.0 264.06665 16238.0 271.088959 6627.0 272.07077 7591.0 273.066833 29819.0 274.04361 4126.0 274.075043 99813.0 275.082489 874250.0 276.066498 207645.0 278.045471 7136.0 284.057831 4582.0 285.066376 74775.0 285.102844 16586.0 286.079224 11213.0 287.083832 5316.0 288.054382 95559.0 288.091461 8530.0 289.064301 10360.0 289.097443 58262.0 290.104218 31461.0 291.078583 15329.0 292.982269 5660.0 299.082611 286588.0 299.679993 3579.0 300.053101 40516.0 300.086792 4500.0 301.061707 461383.0 302.06958 212990.0 303.077423 5512487.0 303.439819 4279.0 305.093933 14339.0 305.129364 124727.0 307.072205 22842.0 315.113739 256053.0 317.092987 1111800.0 318.066193 12900.0 318.100555 365533.0 331.110291 5022.0 333.124695 2078671.0 335.066986 18653.0 359.103546 22383.0 362.090942 675168.0 365.114014 122054.0 377.11441 2618861.0 400.761841 4171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124890 PEPMASS=401.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dimethoxy-5-oxo-6,7,8,13b-tetrahydroisoindolino[1,2-a]beta-carboline-7-car boxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21 INCHI=InChI=1S/C21H18N2O5/c1-27-15-8-7-11-16(19(15)28-2)20(24)23-14(21(25)26)9-12-10-5-3-4-6-13(10)22-17(12)18(11)23/h3-8,14,18,22H,9H2,1-2H3,(H,25,26) INCHIAUX=NNRWDPOHSYYGEI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124890 SCANS=22454 52.336071 2377.0 73.946281 2575.0 78.675163 2592.0 104.27047 2609.0 106.38015 2607.0 226.764984 2714.0 308.436829 2355.0 311.079285 5921.0 312.099274 4444.0 330.111481 4839.0 342.096954 4566.0 357.1203 54622.0 401.110077 473299.0 419.1185 3931.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124891 PEPMASS=472.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-17-10-11-22(33-2)20(14-17)26-23(29)16-28-21-9-5-4-8-18(21)19(15-24(28)30)25(31)27-12-6-3-7-13-27/h4-5,8-11,14-15H,3,6-7,12-13,16H2,1-2H3,(H,26,29) INCHIAUX=XOFVTGWMHDATEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124891 SCANS=22455 51.942791 2952.0 65.498253 3671.0 77.460037 2967.0 109.439461 3375.0 112.076019 3936.0 210.185654 5533.0 257.130341 4929.0 269.130371 3750.0 297.123047 15735.0 319.105988 16562.0 324.107574 19209.0 333.119904 4968.0 424.123779 4850.0 442.134766 4012.0 454.1716 37867.0 457.159729 33931.0 469.521484 3885.0 472.184235 5507076.0 479.141418 6115.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124892 PEPMASS=450.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-17-10-11-22(33-2)20(14-17)26-23(29)16-28-21-9-5-4-8-18(21)19(15-24(28)30)25(31)27-12-6-3-7-13-27/h4-5,8-11,14-15H,3,6-7,12-13,16H2,1-2H3,(H,26,29) INCHIAUX=XOFVTGWMHDATEP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124892 SCANS=22456 58.187851 2541.0 63.856091 2420.0 66.271973 3942.0 69.070312 40826.0 74.922234 2555.0 84.081352 10948.0 86.120148 2503.0 98.096542 78742.0 104.291962 2605.0 112.075706 131047.0 128.050064 4440.0 130.065521 17597.0 136.215149 3362.0 138.054993 23051.0 139.059021 5737.0 153.078232 27989.0 154.082031 13375.0 156.044617 5683.0 158.060028 35851.0 167.868774 3140.0 169.075668 21135.0 186.055099 52710.0 225.138748 35296.0 241.133286 4756.0 257.128174 144508.0 258.131927 10890.0 269.128265 208784.0 270.132629 12266.0 297.123108 434748.0 298.125244 22692.0 310.153076 5766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124893 PEPMASS=283.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rhein CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O INCHI=InChI=1S/C15H8O6/c16-9-3-1-2-7-11(9)14(19)12-8(13(7)18)4-6(15(20)21)5-10(12)17/h1-5,16-17H,(H,20,21) INCHIAUX=FCDLCPWAQCPTKC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124893 SCANS=22457 51.161819 2566.0 67.716873 2421.0 89.815437 2722.0 108.988708 3445.0 136.198944 2918.0 139.054871 14365.0 155.050064 21737.0 157.954666 2662.0 165.035385 3121.0 167.050308 45108.0 171.045105 5784.0 175.039993 2996.0 182.037308 21281.0 183.045273 1359759.0 187.040222 44600.0 193.029404 6327.0 199.04007 89988.0 201.020004 28444.0 201.037628 3250.0 203.033585 3265.0 210.032776 23327.0 211.040268 557668.0 215.035141 161272.0 215.166061 3416.0 218.919647 17363.0 221.025482 4083.0 225.01918 11171.0 226.027817 3454.0 227.035233 192034.0 229.013351 8195.0 229.050735 174851.0 236.930527 6286.0 239.03511 444334.0 242.022095 75270.0 243.029999 355780.0 243.059402 5992.0 255.030151 228439.0 257.045654 209991.0 257.077026 4000.0 283.024994 337107.0 283.189819 4566.0 288.125793 3019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124894 PEPMASS=510.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=GUBBLKJZZMDZHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124894 SCANS=22458 52.790821 2503.0 61.830662 2516.0 66.606949 2804.0 66.761093 2652.0 74.462868 2522.0 75.04467 4365.0 80.963531 6249.0 87.759453 2451.0 104.31398 3104.0 118.790359 3318.0 133.984283 2442.0 140.006165 2573.0 158.793549 2775.0 166.066391 5712.0 167.050385 11292.0 168.046463 3880.0 170.001709 4017.0 170.996552 37194.0 172.040405 16863.0 182.0616 5342.0 184.040253 3107.0 184.076691 3609.0 192.045364 3972.0 193.376099 3080.0 194.06105 219846.0 195.06868 57366.0 196.07666 176625.0 198.055847 4214.0 208.613617 14999.0 210.055939 17437.0 212.071808 19618.0 221.04744 3432.0 222.056061 338501.0 223.064026 11137.0 224.070984 17607.0 226.051239 3044.0 238.051117 35010.0 239.058823 16968.0 240.066528 16149.0 266.082092 5149.0 283.086151 5362.0 296.09079 3051.0 297.100647 107856.0 298.108368 546361.0 413.989899 2919.0 493.138458 5889.0 510.143555 599669.0 521.187866 3070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124895 PEPMASS=512.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=GUBBLKJZZMDZHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124895 SCANS=22459 59.049419 3919.0 59.630428 3001.0 72.008957 2737.0 98.76284 2952.0 102.506416 2590.0 115.054039 6692.0 127.018883 4790.0 132.080826 4007.0 135.553909 2932.0 140.025574 3518.0 143.048691 10558.0 152.06073 2731.0 155.012894 12397.0 164.026306 13084.0 165.069977 25153.0 166.041351 34401.0 167.049774 27420.0 167.073044 22404.0 168.080612 6270.0 169.065231 3856.0 170.991257 7072.0 171.007965 197139.0 172.96666 2879.0 180.080139 3986.0 182.096054 44294.0 185.010956 619446.0 192.080139 5183.0 195.067795 2986.0 196.040466 3774.0 196.075562 55523.0 197.024139 12015.0 199.03952 44113.0 209.083252 5019.0 210.090927 232801.0 211.025803 5222.0 211.094131 16298.0 213.041595 28261.0 220.074661 47736.0 223.061569 51192.0 224.07016 174758.0 226.08728 2976.0 238.08551 115849.0 250.086823 5625.0 313.13089 3077.0 314.134308 3134.0 314.237152 3153.0 356.51944 3270.0 371.25061 3357.0 436.104736 791978.0 480.133514 6537.0 512.152832 13729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124896 PEPMASS=534.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=GUBBLKJZZMDZHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124896 SCANS=22460 50.21241 2800.0 51.349018 2932.0 63.013229 2810.0 66.745781 3098.0 67.570534 2826.0 70.753403 2829.0 82.402107 4239.0 87.400452 2772.0 90.069962 2707.0 112.246979 3153.0 208.582443 4412.0 208.601486 5272.0 404.169586 3292.0 418.049866 2979.0 423.696838 3545.0 476.107697 2663.0 522.299744 3732.0 534.139587 2091204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124897 PEPMASS=546.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methylb enzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H26ClN3O6/c1-16-24(26(32)36-13-12-35-2)20-15-23(31)18-6-3-4-7-19(18)25(20)29(16)11-5-10-28-22-9-8-17(30(33)34)14-21(22)27/h3-4,6-9,14-15,28,31H,5,10-13H2,1-2H3 INCHIAUX=GUBBLKJZZMDZHA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124897 SCANS=22461 72.391243 2571.0 92.917358 2398.0 131.086227 2422.0 152.105286 2743.0 194.062027 10730.0 196.077484 12922.0 210.44751 2647.0 222.055679 31999.0 238.562424 2944.0 239.334778 2735.0 297.101318 3250.0 298.108917 48367.0 306.874603 2860.0 339.707733 2658.0 439.770599 2705.0 510.143494 82841.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124898 PEPMASS=543.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BETAMETHASONE DIPROPIONATE CollisionEnergy:205060 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C INCHI=InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1 INCHIAUX=CIWBQSYVNNPZIQ-XYWKZLDCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124898 SCANS=22462 54.571381 3100.0 57.033932 5916.0 104.310318 3025.0 105.514732 3394.0 117.632278 2967.0 129.890671 3211.0 246.169632 3775.0 303.135345 20992.0 415.186737 12309.0 418.17276 13723.0 423.162933 3082.0 433.197937 2079844.0 451.207611 27460.0 469.174591 55375.0 474.221497 32231.0 507.234741 1017151.0 543.211426 645082.0 548.261169 13004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124899 PEPMASS=528.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1MJ3VH CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10?,14?,16-,17?,22?,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-JYZNYWJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124899 SCANS=22463 53.890869 2749.0 58.065571 20306.0 58.54887 2701.0 60.044922 20014.0 61.028782 2799.0 67.054352 5264.0 69.033928 38642.0 71.049294 16599.0 72.044777 44732.0 75.573311 2996.0 77.005791 2709.0 86.06028 115466.0 91.054047 5869.0 95.048889 18048.0 105.032898 4907.0 106.889732 2938.0 112.075523 5337.0 113.059723 40831.0 121.064636 46525.0 130.086273 94804.0 133.028061 6750.0 135.04393 58886.0 136.19812 3601.0 148.096527 18139.0 157.028336 11713.0 175.038544 3681.0 185.382462 3189.0 203.034729 5123.0 234.067688 4048.0 237.091019 6921.0 247.075195 19896.0 260.078369 3293.0 262.063477 3302.0 265.086639 4408.0 274.069031 3157.0 275.069763 15000.0 277.085205 4499.0 278.056915 15347.0 289.049835 6624.0 290.054871 8585.0 293.080719 36538.0 303.065369 29767.0 306.051788 635358.0 319.881744 3044.0 321.075317 926182.0 333.038513 6829.0 348.063599 4611.0 363.085815 250875.0 381.097626 2990.0 528.189026 5817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124900 PEPMASS=526.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1MJ3VH CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10?,14?,16-,17?,22?,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-JYZNYWJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124900 SCANS=22464 59.013359 3516.0 66.745918 3618.0 67.532227 3091.0 69.982529 2582.0 73.956551 2726.0 82.401627 3242.0 92.380028 3097.0 104.287956 2919.0 142.945129 2821.0 185.408752 3007.0 201.343674 3008.0 215.195847 3376.0 236.568802 2392.0 248.047913 3358.0 265.051208 6385.0 269.046661 5107.0 276.044525 12880.0 277.050751 4808.0 290.060333 3553.0 291.066711 10220.0 292.037048 28839.0 293.045654 94310.0 294.053558 24817.0 304.038177 16229.0 305.046631 3026.0 307.025146 3398.0 307.061646 4069.0 309.07663 3749.0 317.046356 5493.0 318.052551 31148.0 319.060394 20216.0 320.032349 45897.0 321.040466 238366.0 322.049408 13691.0 333.07486 3453.0 335.055878 94534.0 335.098572 5097.0 336.064911 48413.0 337.070984 22004.0 345.042389 3507.0 346.047058 18592.0 349.035889 18441.0 351.09079 3242.0 361.071991 43283.0 363.052765 16244.0 364.058777 11844.0 378.076019 4154.0 379.082458 366292.0 396.086029 5829.0 526.172363 12477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124901 PEPMASS=550.168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1MJ3VH CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10?,14?,16-,17?,22?,27-/m0/s1 INCHIAUX=STQGQHZAVUOBTE-JYZNYWJRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124901 SCANS=22465 58.065552 53838.0 60.044739 14856.0 61.028782 3570.0 67.054443 12977.0 68.049843 4752.0 69.033737 14067.0 71.049591 22543.0 72.044762 33921.0 82.394577 3452.0 84.080811 3358.0 86.060226 218896.0 92.374123 4316.0 95.049011 11914.0 113.059509 11800.0 130.086304 13866.0 152.068146 15700.0 170.078033 3910.0 312.038879 26508.0 342.049133 84202.0 343.057007 485638.0 345.073914 3848.0 359.050751 6391.0 360.059967 6230.0 385.067657 354589.0 403.078125 620890.0 418.779755 3495.0 421.088409 200257.0 550.167419 134002.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124902 PEPMASS=399.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-bromo(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-(4-methyl-2-oxochromen-7-yl) carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(N=C(O)c3cc4ncc(Br)cn4n3)ccc12 INCHI=InChI=1S/C17H11BrN4O3/c1-9-4-16(23)25-14-5-11(2-3-12(9)14)20-17(24)13-6-15-19-7-10(18)8-22(15)21-13/h2-8H,1H3,(H,20,24) INCHIAUX=YFRCIZKNEWNNHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124902 SCANS=22466 53.03894 7229.0 55.018211 16677.0 64.977386 3536.0 68.997223 19962.0 79.049744 4093.0 79.05442 79090.0 81.069893 19266.0 82.406097 3048.0 83.036659 99119.0 91.054283 57357.0 92.036942 24465.0 93.069962 33760.0 103.054008 203280.0 103.061867 7526.0 105.069733 215872.0 108.031609 30836.0 114.809799 2733.0 115.054024 107639.0 116.061562 21406.0 116.933243 30502.0 117.031937 46270.0 117.057198 3556.0 118.064857 41030.0 119.047897 16041.0 121.064552 123308.0 128.04921 79476.0 130.064926 467188.0 131.049026 33716.0 132.045059 10936.0 132.056396 6279.0 133.064743 33804.0 136.218491 3496.0 141.928391 4179.0 143.944458 11419.0 146.059845 245435.0 147.044052 3785.0 148.051498 14022.0 149.059418 29259.0 156.044312 21264.0 158.05986 38601.0 164.044983 17493.0 168.939178 4614.0 170.954926 3951.0 174.054611 120756.0 175.0625 49550.0 175.14267 3764.0 177.054276 460892.0 186.949463 17246.0 188.965393 398555.0 195.94989 7531.0 197.965775 407977.0 202.049469 1281922.0 202.968887 3570.0 213.960388 100355.0 222.960892 21386.0 223.944427 49695.0 241.955383 967077.0 276.101715 3177.0 378.044495 3271.0 380.998749 12437.0 399.00769 2920506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124903 PEPMASS=396.994 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(6-bromo(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-(4-methyl-2-oxochromen-7-yl) carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(N=C(O)c3cc4ncc(Br)cn4n3)ccc12 INCHI=InChI=1S/C17H11BrN4O3/c1-9-4-16(23)25-14-5-11(2-3-12(9)14)20-17(24)13-6-15-19-7-10(18)8-22(15)21-13/h2-8H,1H3,(H,20,24) INCHIAUX=YFRCIZKNEWNNHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124903 SCANS=22467 55.638439 2778.0 59.348179 2928.0 63.406811 2864.0 78.918694 2100907.0 82.422211 3487.0 90.933517 3364.0 92.40136 4140.0 136.103348 2597.0 150.002335 2556.0 183.268051 2714.0 192.92955 3745.0 195.951462 1158275.0 208.06105 3004.0 275.699646 2916.0 396.993835 876923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124904 PEPMASS=420.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-bromo(8-hydropyrazolo[1,5-a]pyrimidin-2-yl))-N-(4-methyl-2-oxochromen-7-yl) carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(N=C(O)c3cc4ncc(Br)cn4n3)ccc12 INCHI=InChI=1S/C17H11BrN4O3/c1-9-4-16(23)25-14-5-11(2-3-12(9)14)20-17(24)13-6-15-19-7-10(18)8-22(15)21-13/h2-8H,1H3,(H,20,24) INCHIAUX=YFRCIZKNEWNNHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124904 SCANS=22468 55.448639 2877.0 63.22205 1895.0 73.960129 3025.0 100.955017 2524.0 112.168381 2157.0 150.037811 2711.0 231.591415 2244.0 303.192322 7212.0 303.230347 3709.0 407.46817 2416.0 420.989929 39644.0 421.212372 5212.0 438.998138 3919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124905 PEPMASS=185.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4,5-Trimethoxyphenol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(O)cc(OC)c1OC INCHI=InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3 INCHIAUX=VTCDZPUMZAZMSB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124905 SCANS=22469 53.939548 2567.0 56.965229 10901.0 57.935181 3469.0 58.943081 11309.0 59.421162 2463.0 61.01115 5252.0 63.540699 2294.0 63.998199 10512.0 64.154793 2306.0 65.039047 19185.0 67.05455 18051.0 68.99762 28505.0 69.033302 3736.0 71.952423 3192.0 75.044342 13464.0 75.945534 4476.0 79.017464 26627.0 79.022461 4431.0 81.03363 5252.0 82.041588 35674.0 82.376038 3027.0 83.049316 10783.0 84.959953 49302.0 85.028358 4809.0 88.952652 20566.0 93.03334 10958.0 95.012863 101390.0 95.049049 24774.0 97.064621 4109.0 99.043999 15302.0 102.500809 4217.0 102.970428 5020.0 104.255127 3499.0 106.962677 2734.0 107.012466 19268.0 109.028214 21349.0 110.036232 494786.0 111.043983 117080.0 112.051903 3529.0 114.956284 27145.0 115.004501 5726.0 115.963913 11985.0 116.97168 43396.0 117.979507 10233.0 123.007637 10416.0 123.043839 32273.0 124.009789 25719.0 124.051643 11588.0 125.059723 1239008.0 127.03904 93356.0 132.502151 4834.0 132.966705 19447.0 133.015137 11202.0 133.974869 4047.0 134.036362 3445.0 135.043594 5689.0 138.03096 14508.0 139.038956 364712.0 140.046692 15848.0 141.016541 5208.0 141.05484 10169.0 142.060516 14431.0 143.99678 3730.0 145.005966 16475.0 145.508011 4050.0 146.498795 3508.0 148.961411 10026.0 153.054626 1351248.0 154.011505 36920.0 154.062408 592357.0 154.513046 12231.0 155.011139 3932.0 155.033875 80360.0 155.069977 24668.0 156.04184 14135.0 157.01062 33158.0 157.08461 3142.0 161.001862 2861.0 161.522949 3467.0 161.969666 6196.0 166.995392 9853.0 169.049667 11158.0 170.057205 101124.0 174.984863 4624.0 180.984207 10744.0 185.005829 18966.0 185.08078 584603.0 185.111969 16188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124906 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3,5-dihydroxybenzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3 INCHIAUX=RNVFYQUEEMZKLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124906 SCANS=22470 56.322788 2410.0 68.995003 2846.0 71.013527 3663.0 79.493607 1900.0 91.018799 3211.0 93.034286 11820.0 94.21875 1922.0 95.013977 2247.0 108.021599 14770.0 123.045471 18347.0 124.016457 14486.0 125.024529 14854.0 136.246002 3221.0 138.929398 11681.0 152.011139 8720.0 166.923981 2231.0 167.035034 189077.0 167.661041 2166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124907 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,5-dihydroxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3 INCHIAUX=RNVFYQUEEMZKLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124907 SCANS=22471 55.93491 2798.0 65.038986 3471.0 66.751534 2349.0 68.997543 20023.0 69.033882 3955.0 70.942093 2475.0 72.937424 10173.0 79.054543 32816.0 81.033829 17198.0 81.070236 4313.0 82.408943 3364.0 84.959572 2236.0 86.955887 15486.0 86.964233 8329.0 90.947647 2409.0 92.429337 1928.0 104.298843 2087.0 104.30793 2581.0 104.966187 2286.0 107.049049 36195.0 109.028107 2336.0 109.064636 8618.0 110.036263 78608.0 111.044029 21001.0 111.968193 3873.0 113.963608 20234.0 116.307701 2243.0 118.66806 2012.0 121.970863 3880.0 123.080269 10657.0 125.059822 31875.0 127.03891 55901.0 128.950119 4155.0 131.97406 3538.0 137.023346 232086.0 137.034119 8519.0 138.026398 8686.0 141.089691 2094.0 148.976379 2594.0 155.033585 42845.0 169.04921 17236.0 169.748459 2180.0 210.207321 2349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124908 PEPMASS=213.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 3,5-dihydroxybenzoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1cc(O)cc(O)c1 INCHI=InChI=1S/C8H8O4/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4,9-10H,1H3 INCHIAUX=RNVFYQUEEMZKLR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124908 SCANS=22472 66.41832 1921.0 66.48822 1916.0 66.759407 2295.0 70.298714 2163.0 95.57058 2009.0 104.312424 2526.0 107.043427 2235.0 107.262917 1885.0 118.678627 2580.0 118.924187 8813.0 136.240448 2512.0 145.660828 1965.0 167.035309 28858.0 168.989136 8664.0 207.611511 2300.0 209.827774 3019.0 213.016418 4214.0 296.501068 2305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124909 PEPMASS=432.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-chlorophenyl 1-(4-nitrophenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C24H18ClN3O3/c25-20-7-3-1-6-19(20)24(29)27-14-13-18-17-5-2-4-8-21(17)26-22(18)23(27)15-9-11-16(12-10-15)28(30)31/h1-12,23,26H,13-14H2 INCHIAUX=HSUUFCQWUDCHLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124909 SCANS=22473 65.038986 76290.0 66.042427 17303.0 67.018257 32116.0 67.054764 8075.0 68.997543 139941.0 69.001602 8196.0 69.033913 149867.0 69.037857 7329.0 70.000893 24046.0 70.037209 29223.0 71.013237 50879.0 71.049843 5544.0 73.028801 23874.0 75.023537 24700.0 77.039017 6033.0 79.017952 34714.0 79.054573 595042.0 80.021698 9196.0 80.052498 9085.0 80.057854 212471.0 81.03376 41044.0 81.070137 49187.0 82.037102 9084.0 82.073486 20359.0 83.012917 3990.0 83.049263 5579.0 86.999817 112555.0 89.038681 16425.0 90.042198 5155.0 91.054367 290136.0 92.057663 118221.0 93.033722 31898.0 94.041527 21089.0 95.012802 75597.0 95.049477 42672.0 96.016281 17316.0 96.052544 19458.0 97.02858 20439.0 103.054314 24219.0 104.057213 5885.0 104.280403 5906.0 105.033783 7313.0 105.044807 4990.0 105.070267 32340.0 106.073608 8605.0 107.012756 723678.0 107.04908 116421.0 108.016037 264656.0 108.052628 55377.0 109.028526 54226.0 109.06488 72832.0 110.031807 18030.0 110.06842 28503.0 110.999573 22174.0 111.007584 5853.0 111.044167 60983.0 112.047272 16825.0 113.023323 59025.0 114.026749 19708.0 115.054047 43949.0 116.057533 16867.0 117.069733 17972.0 118.036819 4918.0 119.049088 92860.0 120.052437 57002.0 121.028961 40267.0 121.038147 6320.0 121.064873 8589.0 122.031837 18696.0 123.007248 7975.0 123.043808 25157.0 124.046944 6388.0 125.014412 46760.0 125.024193 43882.0 126.02639 24122.0 129.009918 31591.0 130.064941 6943.0 131.049011 21873.0 132.052856 5871.0 133.02803 5150.0 133.064682 21733.0 134.067932 15458.0 135.044128 157183.0 135.055573 7418.0 136.047653 85556.0 137.023468 232780.0 137.034302 14660.0 137.059723 206737.0 138.026825 96423.0 138.063019 114710.0 138.994507 7161688.0 140.041916 6392.0 140.991394 16694.0 143.049698 6312.0 144.080734 375393.0 145.063965 4820.0 147.043854 75380.0 148.047424 55874.0 149.023376 79857.0 149.059296 22533.0 150.026566 45527.0 150.06337 17799.0 151.038528 26648.0 152.042191 7121.0 153.018127 98510.0 153.054581 179006.0 154.021683 42823.0 154.057709 103236.0 156.021957 4959.0 157.00531 5234.0 157.075806 17387.0 159.043564 4080.0 160.047684 5341.0 161.023666 28681.0 161.059692 44031.0 162.026627 20759.0 162.063065 40666.0 163.038422 2683043.0 163.04982 244457.0 164.041809 1826605.0 164.053177 136941.0 165.018387 98163.0 165.054611 89979.0 166.021606 67900.0 166.058121 60316.0 168.021088 113445.0 170.059433 7923.0 175.038101 6559.0 177.055634 4766.0 178.056305 6980.0 179.03418 31538.0 180.036835 22420.0 181.049438 113094.0 182.052826 74038.0 187.038345 22803.0 188.042053 30886.0 188.420349 4014.0 189.054581 124531.0 190.021271 4654.0 190.057877 135883.0 191.070038 33816.0 192.073563 21340.0 199.038849 6171.0 200.040573 4413.0 204.038696 4456.0 204.079208 18656.0 205.049149 55685.0 206.053177 65451.0 207.064941 96568.0 208.068283 94265.0 209.079071 5294.0 215.06926 5890.0 216.070648 3955.0 217.088623 45139.0 218.096649 68376.0 219.104248 8166.0 225.076447 6499.0 226.078186 4967.0 227.033035 42153.0 228.036728 60933.0 230.096863 87488.0 231.091766 26028.0 232.075348 71596.0 242.055466 5374.0 246.091522 77170.0 247.099014 117316.0 248.094421 5623.0 251.093689 35684.0 263.093658 102748.0 264.057129 45565.0 265.096649 45823.0 267.044281 220260.0 277.096863 409834.0 282.06778 306070.0 282.103638 9523.0 296.068909 16223.0 300.093201 6818.0 301.132568 5210.0 302.10556 6327.0 326.071625 23066.0 342.104401 14567.0 344.117523 20556.0 345.095612 10023.0 346.100159 47750.0 354.101624 6451.0 369.09436 6824.0 370.099274 119286.0 372.117889 33203.0 386.131897 13434.0 387.105103 4190.0 388.110382 96464.0 389.122345 5988.0 390.125824 71315.0 396.112946 17358.0 414.125824 529273.0 432.10788 1268129.0 450.146942 1163217.0 450.211395 22872.0 450.257355 19097.0 452.155151 5539.0 468.157654 812616.0 713.215149 4494.0 854.623718 4934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124910 PEPMASS=430.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-chlorophenyl 1-(4-nitrophenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C24H18ClN3O3/c25-20-7-3-1-6-19(20)24(29)27-14-13-18-17-5-2-4-8-21(17)26-22(18)23(27)15-9-11-16(12-10-15)28(30)31/h1-12,23,26H,13-14H2 INCHIAUX=HSUUFCQWUDCHLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124910 SCANS=22474 70.989197 2773.0 71.626167 2386.0 134.550781 2863.0 136.040436 5238.0 157.357803 2496.0 180.897202 2509.0 190.065933 2911.0 193.992004 3202.0 208.402695 7318.0 208.423874 4857.0 216.082123 36048.0 218.060822 16521.0 220.67453 2450.0 231.068451 22754.0 232.076935 103211.0 233.0849 23194.0 245.072067 2660.0 246.053986 3961.0 257.072174 4259.0 258.078033 5223.0 261.066986 296475.0 262.073334 14373.0 263.082672 562886.0 272.096313 5777.0 377.681824 2779.0 380.707306 2592.0 394.119263 21868.0 409.974762 3220.0 429.983307 20202.0 430.096222 331577.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124911 PEPMASS=449.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-chlorophenyl 1-(4-nitrophenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C24H18ClN3O3/c25-20-7-3-1-6-19(20)24(29)27-14-13-18-17-5-2-4-8-21(17)26-22(18)23(27)15-9-11-16(12-10-15)28(30)31/h1-12,23,26H,13-14H2 INCHIAUX=HSUUFCQWUDCHLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124911 SCANS=22475 50.950531 2479.0 51.023521 2642.0 53.039051 4977.0 55.018478 4393.0 59.76759 2536.0 65.038902 15785.0 67.018242 3284.0 68.997238 10483.0 69.033737 13360.0 79.049858 4289.0 79.054604 77987.0 81.033707 2811.0 81.069847 4777.0 82.394432 3064.0 91.054443 45940.0 95.012848 11831.0 97.028328 4544.0 104.284042 3466.0 107.012749 95944.0 107.049553 19778.0 109.028412 5671.0 109.064819 10860.0 111.044182 6230.0 115.054733 2742.0 119.049156 11486.0 119.839073 2780.0 121.028542 4488.0 125.023537 5882.0 135.044357 22997.0 137.023407 27071.0 137.059784 38561.0 140.347366 2587.0 147.044113 15015.0 149.022995 5829.0 149.059448 3163.0 153.018021 16603.0 153.055161 24748.0 161.024155 3452.0 161.059662 9992.0 163.038391 356823.0 163.050079 38532.0 165.018387 13093.0 167.732224 2590.0 181.049637 17836.0 185.397507 3408.0 187.038635 4302.0 189.054794 14020.0 205.049652 3197.0 207.064941 3686.0 210.363251 2572.0 227.034149 10606.0 385.059265 3029.0 387.103516 3083.0 413.122559 29629.0 431.134094 57119.0 449.143829 201526.0 467.154114 143815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124912 PEPMASS=476.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-chlorophenyl 1-(4-nitrophenyl)(1,2,3,4-tetrahydrobeta-carbolin-2-yl) ketone CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C24H18ClN3O3/c25-20-7-3-1-6-19(20)24(29)27-14-13-18-17-5-2-4-8-21(17)26-22(18)23(27)15-9-11-16(12-10-15)28(30)31/h1-12,23,26H,13-14H2 INCHIAUX=HSUUFCQWUDCHLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124912 SCANS=22476 61.988091 2841.0 70.445351 2240.0 73.270683 2762.0 73.753159 2324.0 86.478554 2370.0 92.390907 3252.0 92.397034 2903.0 115.507103 2370.0 134.815704 2917.0 146.960831 2765.0 208.38858 14569.0 232.076767 10434.0 244.701797 2468.0 261.065918 33822.0 263.082275 39095.0 281.057098 2944.0 370.875092 2640.0 430.09552 58317.0 455.976471 10700.0 475.976837 3840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124913 PEPMASS=334.948 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-1-(5-bromo-3-chloro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(Br)cc(Cl)c1O INCHI=InChI=1S/C15H10BrClO2/c16-11-8-12(15(19)13(17)9-11)14(18)7-6-10-4-2-1-3-5-10/h1-9,19H/b7-6+ INCHIAUX=XBCLKGQCOVFKAG-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124913 SCANS=22477 66.74781 4932.0 78.869598 18592.0 78.918633 7636286.0 78.965279 7043.0 89.002869 4544.0 98.964493 7745.0 101.039742 39310.0 117.034523 191476.0 119.049919 6376.0 132.72348 3600.0 145.029282 7523.0 147.045303 95632.0 150.919037 3858.0 163.05574 7539.0 165.070358 4592.0 168.929504 241998.0 171.045578 22809.0 175.055099 9168.0 178.988342 4050.0 191.050461 141738.0 204.906174 1152930.0 209.424179 6528.0 219.045624 83623.0 227.027039 254309.0 228.906754 15464.0 232.901123 94856.0 252.940689 3774.0 255.021973 79635.0 256.902222 5643.0 270.975922 18260.0 298.973755 34810.0 306.953186 1405209.0 332.93222 5427.0 334.519989 6924.0 334.948273 9279877.0 335.396851 6070.0 336.559845 5537.0 550.734802 4419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124914 PEPMASS=336.963 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(5-bromo-3-chloro-2-hydroxyphenyl)-3-phenylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1cc(Br)cc(Cl)c1O INCHI=InChI=1S/C15H10BrClO2/c16-11-8-12(15(19)13(17)9-11)14(18)7-6-10-4-2-1-3-5-10/h1-9,19H/b7-6+ INCHIAUX=XBCLKGQCOVFKAG-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124914 SCANS=22478 53.039108 4184.0 78.706757 2863.0 79.054703 28110.0 84.582947 2597.0 91.054588 15602.0 92.361656 3240.0 94.724854 2697.0 100.944504 2601.0 103.054352 303060.0 104.062134 6620.0 105.033386 11163.0 107.049294 20457.0 118.636436 3084.0 125.987152 20356.0 131.049377 309693.0 152.002289 6642.0 153.981689 18582.0 154.634216 3017.0 154.989182 12147.0 165.070007 3123.0 167.085648 3547.0 171.992386 103137.0 176.910294 201996.0 179.997482 19006.0 181.004944 26941.0 181.065277 6399.0 185.372513 3177.0 191.897156 16362.0 194.07283 5118.0 195.081833 28867.0 204.905136 10685.0 205.064804 68782.0 206.922897 3282.0 212.038742 31872.0 215.025253 14706.0 222.067413 4184.0 223.075455 297951.0 230.049423 4272.0 232.90007 1101105.0 239.025558 16700.0 240.033661 39795.0 241.040756 10269.0 243.020706 117376.0 257.036346 144732.0 258.044128 255264.0 258.914154 22441.0 289.106567 2746.0 318.950806 14460.0 321.939819 31816.0 336.962585 1214353.0 337.235565 6229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124915 PEPMASS=454.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromophenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=LUUQBOAIGHFHJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124915 SCANS=22479 73.960968 4237.0 78.918663 278128.0 80.916458 4948.0 87.248993 3127.0 102.412643 3103.0 116.050499 15820.0 128.050659 672255.0 130.066223 24041.0 131.038406 22361.0 131.048126 3395.0 136.224808 3905.0 142.066345 52826.0 144.045563 115259.0 144.081268 3942.0 146.061325 61131.0 155.037643 14823.0 156.045746 132190.0 156.081696 5049.0 157.053497 287845.0 158.024887 14188.0 158.061356 16691.0 158.098221 3073.0 159.032608 7288.0 169.961243 144786.0 170.061752 3507.0 172.040558 166014.0 172.076263 5541.0 174.056366 68122.0 176.035309 17637.0 183.032562 6868.0 184.040527 774539.0 185.048721 21711.0 186.092102 5341.0 196.064438 19167.0 197.072037 4114.0 199.088425 17013.0 201.103699 11309.0 202.04953 4741.0 212.035553 6335.0 213.140167 4115.0 214.124283 20734.0 215.082687 18515.0 215.119034 54088.0 225.103714 40933.0 227.119339 6416.0 229.134933 80043.0 231.114532 7396.0 241.097961 12132.0 243.113953 662676.0 254.070496 3411.0 255.07933 5217.0 255.110123 3994.0 257.129944 154905.0 259.109161 85970.0 283.108917 217426.0 355.013367 3832.0 454.077698 1775381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124916 PEPMASS=456.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromophenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=LUUQBOAIGHFHJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124916 SCANS=22480 50.487461 2864.0 53.138161 2594.0 64.09832 2974.0 70.065643 6458.0 70.350639 2861.0 72.044731 127792.0 72.081123 14319.0 84.080704 11068.0 86.096657 110825.0 88.860641 2750.0 92.363358 2658.0 98.059952 3407.0 100.075729 364707.0 102.140617 3554.0 105.057098 6350.0 107.120644 3373.0 108.301483 3237.0 128.049469 10841.0 130.065155 96146.0 132.044266 4826.0 133.052109 48148.0 143.072662 20556.0 146.059799 14120.0 155.060333 81835.0 156.043945 20460.0 156.067535 3949.0 157.051849 23669.0 158.059906 108225.0 158.096451 102431.0 160.075287 3608.0 161.047043 11991.0 169.077118 3624.0 183.091797 12702.0 184.09938 133609.0 185.107422 14430.0 186.055069 38365.0 186.09137 4137.0 201.065933 4291.0 201.101959 18844.0 207.16066 2878.0 209.107376 2912.0 213.138214 13511.0 216.089294 97852.0 227.081665 30276.0 229.096848 6979.0 229.132935 27517.0 245.12825 341577.0 257.128113 388648.0 283.105194 5835.0 285.123047 1006706.0 298.154968 15531.0 456.061737 16765.0 456.190247 120168.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124917 PEPMASS=478.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromophenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=LUUQBOAIGHFHJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124917 SCANS=22481 56.965309 3836.0 60.78553 2604.0 64.828522 2816.0 76.990097 2743.0 83.721001 2537.0 102.999687 2628.0 118.651993 3382.0 120.785439 2639.0 126.347137 2639.0 209.848999 4063.0 243.6772 2993.0 257.128357 4981.0 406.997742 19801.0 477.56604 15188.0 478.073212 2353877.0 480.791962 2917.0 486.571564 15704.0 498.077576 4736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124918 PEPMASS=500.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromophenyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C22H22BrN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=LUUQBOAIGHFHJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124918 SCANS=22482 50.747791 2092.0 55.44173 2475.0 56.63554 2618.0 59.080029 2674.0 66.412178 2236.0 71.359001 2426.0 78.918709 4362.0 116.693764 2829.0 125.109283 2714.0 128.050629 9823.0 137.634476 2669.0 141.662964 2478.0 157.052841 2710.0 172.039871 3205.0 184.040634 14582.0 185.413528 3182.0 243.114349 5941.0 375.679718 3247.0 454.075684 35829.0 470.529999 2669.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124919 PEPMASS=481.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=FPDXMWHJGOCDQJ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124919 SCANS=22483 55.461578 2588.0 75.869133 2410.0 79.957062 19369.0 93.809387 2752.0 219.643173 2685.0 227.330246 3107.0 277.184418 22567.0 315.484955 2648.0 345.169983 3865.0 368.080261 2783.0 480.976593 2860.0 481.314758 12306.0 500.273529 2737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124920 PEPMASS=419.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=FPDXMWHJGOCDQJ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124920 SCANS=22484 53.038891 7121.0 55.05471 41020.0 59.049419 5328.0 67.054611 63694.0 69.070137 28005.0 79.054482 59996.0 81.070107 123265.0 83.048782 15538.0 83.0858 21213.0 85.064552 20849.0 91.054337 71612.0 92.371834 4557.0 93.069969 111214.0 95.085571 158825.0 101.059647 81868.0 103.054176 4316.0 105.069862 175336.0 107.085442 139501.0 108.633217 2919.0 109.06414 12481.0 109.093536 2915.0 109.101097 66439.0 111.079826 3923.0 113.096237 4786.0 117.069748 31156.0 118.650612 3134.0 119.076874 5844.0 119.08551 139875.0 121.101181 48457.0 123.080254 26881.0 123.116173 7182.0 128.061569 5331.0 129.069229 16360.0 129.091232 22686.0 130.064957 27071.0 131.060303 5397.0 131.085449 79503.0 133.076599 21140.0 133.101135 134047.0 135.079544 4432.0 135.116684 31400.0 137.095428 5285.0 139.012054 40254.0 142.076736 4363.0 143.085403 50884.0 144.092804 5901.0 145.101105 121365.0 147.104202 4770.0 147.116608 101054.0 149.095856 6820.0 149.132187 16339.0 151.111496 3547.0 155.084793 12962.0 156.067749 4776.0 156.092743 3870.0 157.076035 289053.0 157.100082 97774.0 157.961533 3405.0 158.079285 13552.0 159.116684 112629.0 161.132233 50154.0 163.110748 7577.0 165.008667 4221.0 167.006912 66171.0 169.100601 30950.0 169.120956 6987.0 171.043106 16140.0 171.116623 86072.0 172.122833 5708.0 173.094849 4201.0 173.13269 37681.0 175.111176 19340.0 175.147354 17991.0 181.100418 4341.0 183.0914 28681.0 183.116699 38067.0 185.070755 200839.0 185.090546 7058.0 185.132324 58005.0 186.074326 6097.0 187.110992 13707.0 187.147171 18794.0 189.126007 12833.0 189.162704 6774.0 196.124527 5884.0 197.131393 16962.0 198.079224 3522.0 198.14032 4113.0 199.148193 61897.0 201.163773 27991.0 208.258392 12687.0 209.131851 33607.0 211.085953 48908.0 211.1474 33505.0 213.163452 110225.0 215.178421 16178.0 221.15387 5423.0 223.148132 10524.0 225.162567 19114.0 227.143188 26573.0 227.178284 36952.0 229.158096 16059.0 231.173492 5340.0 235.169479 4159.0 237.162964 5917.0 239.178818 21846.0 241.158417 6124.0 241.194275 21031.0 243.174774 3867.0 245.190521 5931.0 251.178513 3399.0 253.193069 5215.0 255.174881 4286.0 269.05365 22922.0 273.183014 11964.0 275.201202 7137.0 287.198883 4427.0 289.21521 5612.0 295.204773 4808.0 295.240479 11522.0 307.081421 5881.0 309.256805 6766.0 311.063232 27392.0 319.240784 52830.0 323.093292 12192.0 324.097382 34195.0 325.091278 819862.0 337.252228 108215.0 341.244751 5587.0 355.262146 50283.0 361.232117 3611.0 383.293732 782035.0 401.304016 135005.0 401.363739 4728.0 419.133209 244999.0 419.313477 27559.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124921 PEPMASS=459.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=FPDXMWHJGOCDQJ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124921 SCANS=22485 65.038857 84721.0 68.964127 58823.0 72.807693 57632.0 77.009277 62247.0 79.054367 61206.0 91.054321 8762524.0 92.0495 624324.0 92.373138 68915.0 93.057381 1348275.0 94.368782 53104.0 102.046211 287637.0 103.0541 247077.0 107.049057 1066087.0 107.057037 76448.0 107.060638 123713.0 108.067749 69090.0 108.080399 96038.0 109.076233 87111.0 115.053902 338540.0 116.049622 245602.0 117.057159 391674.0 117.069687 354425.0 118.644302 62303.0 119.060417 1216686.0 119.085403 1048372.0 123.998497 67503.0 125.015099 2831002.0 125.025482 99819.0 128.061996 299359.0 129.044189 91494.0 129.069595 673537.0 130.065094 2942845.0 130.076157 137889.0 131.048935 1355517.0 131.060211 489876.0 132.05687 215335.0 132.068024 746533.0 132.080505 792149.0 133.075882 10345437.0 137.015091 2872970.0 139.029892 56753.0 140.049011 107390.0 142.052734 79257.0 142.065247 79092.0 143.04866 293450.0 143.060532 77356.0 145.064484 2190598.0 145.075836 327176.0 147.080215 1465946.0 149.014618 432127.0 149.107208 25614784.0 151.030869 289747.0 154.704651 63360.0 155.060562 92422.0 156.068268 620731.0 157.075958 42704468.0 157.965973 53595.0 158.083572 586130.0 159.055588 128103.0 159.091553 769707.0 160.074265 184237.0 163.030334 230274.0 165.010025 13967625.0 166.065063 266847.0 167.073212 74479.0 169.076981 69960.0 170.083664 326628.0 171.04364 4067485.0 171.059235 148242.0 171.079544 276257.0 172.099762 79105.0 173.059937 69401.0 174.078873 236710.0 175.086411 336442.0 177.065109 118731.0 182.083572 235159.0 183.091522 5561515.0 184.064178 71628.0 184.423019 78751.0 185.070724 74674920.0 187.086212 67223.0 194.060455 88295.0 197.070831 117229.0 198.078491 1105179.0 199.075272 256178.0 208.088287 362091.0 209.107468 81978.0 211.086258 7885558.0 219.0914 90721.0 232.086304 89028.0 237.100769 401537.0 241.04039 119283.0 243.057236 523472.0 245.106812 281612.0 246.114761 78498.0 255.067291 1067552.0 258.103149 100567.0 259.122253 89740.0 261.103333 97916.0 266.068878 61865.0 267.056366 2419592.0 269.074677 280923.0 270.117523 201776.0 273.101685 71536.0 279.069183 98694.0 279.114227 72220.0 281.083496 1611056.0 287.115845 581705.0 288.124756 604356.0 291.059814 124993.0 295.098907 295401.0 297.079163 1073528.0 305.083344 1819912.0 306.067047 91582.0 308.073273 131622.0 309.067322 2004523.0 309.104675 103621.0 311.082825 5127796.0 321.560211 78717.0 321.601654 254067.0 322.087738 215320.0 323.093872 238048848.0 324.096375 137033.0 324.598419 231817.0 325.110504 277269.0 353.140961 96886.0 365.14151 374976.0 399.125275 356765.0 417.07132 94900.0 417.135864 3674837.0 459.182587 21092866.0 459.300018 5040776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124922 PEPMASS=471.288 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethylt etracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)pentanoate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C INCHI=InChI=1S/C26H44O5/c1-5-31-23(30)9-6-15(2)18-7-8-19-24-20(14-22(29)26(18,19)4)25(3)11-10-17(27)12-16(25)13-21(24)28/h15-22,24,27-29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 INCHIAUX=FPDXMWHJGOCDQJ-HZAMXZRMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124922 SCANS=22486 58.12785 2668.0 118.658653 3107.0 136.213516 3269.0 172.210846 2430.0 173.296143 2589.0 213.167786 2254.0 303.237366 9545.0 366.978058 3599.0 470.985016 3933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124923 PEPMASS=434.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroq uinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H21N3O6/c27-21(24-15-5-6-19-20(11-15)32-14-31-19)13-26-18-4-2-1-3-16(18)17(12-22(26)28)23(29)25-7-9-30-10-8-25/h1-6,11-12H,7-10,13-14H2,(H,24,27) INCHIAUX=VAZGDIFLGOKYTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124923 SCANS=22487 64.168877 2813.0 65.928421 2676.0 65.998177 3766.0 66.753952 3017.0 68.050591 3507.0 69.696533 3320.0 86.061058 103915.0 95.01368 5695.0 104.301376 4652.0 107.037659 3757.0 108.045517 14311.0 115.054337 2903.0 116.050629 4814.0 118.673752 2739.0 128.050659 245951.0 130.049881 3171.0 130.066254 71820.0 132.045456 3248.0 134.024719 22696.0 136.040436 16310.0 142.066528 13359.0 144.045532 77122.0 146.061325 37480.0 156.045563 68845.0 156.082321 7009.0 157.053391 136025.0 158.02504 15382.0 158.061081 119956.0 169.078369 3483.0 172.04039 101571.0 174.056076 58533.0 176.03537 13860.0 181.076431 3770.0 183.033066 4340.0 183.09201 5439.0 184.040436 533763.0 185.048111 25108.0 188.035919 5301.0 200.035019 3095.0 202.051056 43814.0 208.214966 12021.0 229.098206 62921.0 243.113281 20734.0 245.093689 15105.0 257.093262 337329.0 271.108826 183900.0 271.14151 6079.0 273.088104 71555.0 297.087952 158885.0 434.135773 882101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124924 PEPMASS=480.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroq uinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H21N3O6/c27-21(24-15-5-6-19-20(11-15)32-14-31-19)13-26-18-4-2-1-3-16(18)17(12-22(26)28)23(29)25-7-9-30-10-8-25/h1-6,11-12H,7-10,13-14H2,(H,24,27) INCHIAUX=VAZGDIFLGOKYTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124924 SCANS=22488 68.750587 2328.0 73.961342 3058.0 86.061111 3000.0 86.272522 2361.0 90.135178 2897.0 92.386078 2379.0 104.297997 2894.0 121.064598 2366.0 128.051163 10822.0 144.045929 2747.0 156.045181 3527.0 157.052979 4108.0 158.062012 4016.0 184.040497 24667.0 215.488571 2460.0 257.094086 13705.0 297.087555 5110.0 300.256134 2677.0 434.135864 63926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124925 PEPMASS=436.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroq uinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H21N3O6/c27-21(24-15-5-6-19-20(11-15)32-14-31-19)13-26-18-4-2-1-3-16(18)17(12-22(26)28)23(29)25-7-9-30-10-8-25/h1-6,11-12H,7-10,13-14H2,(H,24,27) INCHIAUX=VAZGDIFLGOKYTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124925 SCANS=22489 68.049828 292709.0 69.045052 256617.0 70.065491 16675790.0 72.081123 4589418.0 72.084717 88272.0 74.503838 17023.0 80.04953 169956.0 81.045097 128067.0 82.052757 2392045.0 82.398087 22530.0 83.060631 504463.0 84.081009 312375.0 85.076309 361483.0 91.629738 21644.0 95.06041 40727.0 96.068314 641902.0 96.829453 23955.0 97.076073 67240176.0 97.323792 31825.0 98.083817 7813452.0 99.091652 727042.0 100.075478 77506.0 108.08062 80351.0 110.083702 24538.0 111.091629 574376.0 112.099693 189185.0 114.054893 116783.0 117.069649 23785.0 119.048141 19906.0 120.08049 392502.0 130.074249 27019.0 131.049164 20601.0 133.064255 160388.0 134.095993 34134.0 145.064133 169638.0 146.059982 80444.0 147.04364 404707.0 148.051071 25772.0 148.075439 30009.0 149.059814 22149.0 156.045029 20144.0 159.080093 33651.0 161.059952 159777.0 161.095917 28829.0 163.074585 23499.0 164.093948 26723.0 171.04425 28890.0 172.075439 88405.0 173.058945 26404.0 175.039261 41295.0 175.075211 895735.0 176.046494 91011.0 184.076767 30404.0 186.030991 168589.0 186.054276 119416.0 186.091415 111138.0 187.038055 18478.0 187.06189 24671.0 188.070679 125807.0 189.053467 29629.0 189.090958 276175.0 191.070221 29885.0 191.117676 102844.0 200.070114 72578.0 200.107407 24649.0 201.056732 41474.0 201.076981 44211.0 202.04837 29670.0 202.084869 134175.0 203.070419 498105.0 204.077972 109991.0 212.07077 34723.0 214.05159 22909.0 214.085419 35806.0 215.070618 80393.0 216.064362 107343.0 216.101669 1122638.0 217.085861 271672.0 227.070206 87875.0 227.118393 25912.0 228.064865 102226.0 228.101471 21867.0 229.071518 331224.0 230.080765 342367.0 230.117432 306109.0 231.104111 25396.0 231.133835 20724.0 242.080841 112271.0 244.096344 1422088.0 246.11203 109675.0 255.112732 24222.0 256.096375 486597.0 256.127136 29032.0 257.09137 116338.0 258.11203 2265898.0 259.107086 236647.0 270.112762 184079.0 271.107727 539265.0 272.117981 101841.0 273.123535 81125.0 273.159149 183730.0 283.142639 28316.0 285.122803 29725.0 286.130737 668631.0 299.101868 579573.0 299.138611 115816.0 301.154053 19722040.0 347.892334 27709.0 355.343231 21301.0 420.576294 22629.0 436.222168 47381092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124926 PEPMASS=458.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroq uinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C23H21N3O6/c27-21(24-15-5-6-19-20(11-15)32-14-31-19)13-26-18-4-2-1-3-16(18)17(12-22(26)28)23(29)25-7-9-30-10-8-25/h1-6,11-12H,7-10,13-14H2,(H,24,27) INCHIAUX=VAZGDIFLGOKYTF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124926 SCANS=22490 92.384178 3200.0 114.054733 4359.0 117.194313 3317.0 130.423096 3217.0 151.656448 3483.0 157.985062 3712.0 184.728897 2997.0 254.126038 41989.0 259.107849 5707.0 271.108398 12701.0 418.141113 7063.0 422.110138 4044.0 440.120605 5595.0 458.131042 3086727.0 458.204285 3463021.0 480.110809 12436.0 498.125519 5884.0 499.155701 12464.0 721.858582 3877.0 749.66687 3294.0 834.105774 3361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124927 PEPMASS=382.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-bromo-7-[(2-chlorophenyl)methyl]-1,3-dimethyl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O INCHI=InChI=1S/C14H12BrClN4O2/c1-18-11-10(12(21)19(2)14(18)22)20(13(15)17-11)7-8-5-3-4-6-9(8)16/h3-6H,7H2,1-2H3 INCHIAUX=DMELHQBZQKVISN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124927 SCANS=22491 59.85289 2702.0 59.856689 2913.0 60.371239 2802.0 81.044998 2983.0 89.032837 5431.0 89.038589 73282.0 90.046387 12102.0 98.999367 25733.0 105.996422 2868.0 109.03952 3632.0 118.064957 18283.0 119.06855 14418.0 125.015137 3952532.0 153.052551 2839.0 166.041351 39820.0 177.477631 2957.0 186.091827 25443.0 187.094406 45855.0 212.081024 20269.0 213.960709 6773.0 269.102753 82405.0 288.992554 25655.0 304.071106 28496.0 382.989624 1039751.0 405.388 3193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124928 PEPMASS=410.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(Cl)ccc2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-11-15(23)9-8-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=PKRZPYMWLRNGDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124928 SCANS=22492 59.01334 5949.0 73.956482 3014.0 81.634956 3982.0 92.050591 9843.0 92.378532 3346.0 100.076736 5150.0 103.444489 2904.0 115.055183 12619.0 115.560226 2837.0 116.05043 88785.0 128.050476 379128.0 130.066086 357946.0 130.082108 4028.0 132.045227 17893.0 140.027145 66031.0 142.029831 3597.0 142.065781 14778.0 143.060837 6656.0 144.045349 342474.0 144.081436 13234.0 146.06105 11204.0 156.045654 21447.0 156.068726 25186.0 157.053299 5405.0 157.077286 29508.0 158.048126 130413.0 158.061172 241431.0 160.040176 87472.0 167.061996 4136.0 169.076691 3635.0 172.040176 74666.0 174.05658 24915.0 176.071655 68455.0 182.047333 10176.0 183.058395 3658.0 183.093643 4513.0 184.040207 52497.0 191.577805 3024.0 195.09256 12059.0 197.108505 39261.0 199.123901 137147.0 201.102982 67600.0 202.050629 32531.0 209.900986 5125.0 213.103287 114340.0 215.119171 21214.0 225.102539 3569.0 229.098022 174607.0 231.114792 9034.0 232.999573 3443.0 243.113068 59247.0 245.09285 67214.0 256.7724 3368.0 269.09256 49005.0 275.103668 81952.0 287.105347 6157.0 305.987915 4641.0 325.074707 259241.0 410.127472 794206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124929 PEPMASS=456.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(Cl)ccc2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-11-15(23)9-8-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=PKRZPYMWLRNGDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124929 SCANS=22493 50.367641 2141.0 54.068871 2306.0 66.742989 2640.0 82.396423 2991.0 86.992432 2170.0 92.377548 2727.0 104.287354 3606.0 105.854828 2418.0 116.050591 14884.0 128.050446 63569.0 130.066193 63899.0 140.027527 16528.0 144.045242 56856.0 156.068573 2827.0 157.077057 3137.0 158.048462 28521.0 158.061447 57018.0 160.0401 3878.0 160.126633 2816.0 172.040619 12958.0 174.056488 4885.0 176.055542 3819.0 176.070938 19548.0 183.092651 2599.0 184.040649 11344.0 197.108871 6089.0 199.124664 31062.0 201.104538 3757.0 202.051239 3675.0 209.10231 5515.0 209.122513 2617.0 213.103897 34736.0 229.098373 35594.0 236.958588 2564.0 245.097107 2528.0 275.103912 3169.0 303.240387 4410.0 325.075043 15184.0 410.127594 285007.0 417.122101 2589.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124930 PEPMASS=412.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(Cl)ccc2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-11-15(23)9-8-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=PKRZPYMWLRNGDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124930 SCANS=22494 70.065582 4582.0 86.059898 11536.0 92.366417 2678.0 101.216751 3020.0 118.640739 3120.0 127.035133 42516.0 128.049469 51401.0 130.065063 217271.0 133.05191 10964.0 144.033539 7251.0 144.044296 28740.0 146.046646 4450.0 146.060059 135171.0 156.044174 10725.0 157.075836 15615.0 158.059891 168196.0 162.043182 15154.0 173.071594 20123.0 181.315216 2894.0 186.054794 23706.0 187.049927 123260.0 187.069 4449.0 187.122543 3111.0 188.053406 4068.0 201.06604 21945.0 215.117477 19866.0 231.112473 290907.0 234.041702 2641.0 243.112488 305736.0 248.07016 6105.0 250.039093 3405.0 271.107239 661129.0 273.062469 5303.0 273.091125 9997.0 284.139282 16657.0 289.085144 11810.0 291.074493 4652.0 309.085846 50665.0 310.088623 2935.0 311.081573 11696.0 313.076935 10134.0 315.799713 3127.0 319.095642 13683.0 337.107178 6243.0 362.688263 2778.0 470.093353 11367.0 486.108887 11391.0 488.1026 24842.0 511.121094 4141.0 548.536316 2705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124931 PEPMASS=434.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(5-chloro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(Cl)ccc2C)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-11-15(23)9-8-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=PKRZPYMWLRNGDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124931 SCANS=22495 57.75248 2408.0 91.054337 32562.0 127.035362 20408.0 187.049957 54689.0 188.053436 4327.0 203.035767 2419.0 248.073975 2803.0 309.085663 28519.0 309.147552 2732.0 313.075073 3040.0 323.290009 2753.0 361.305328 2533.0 434.123322 847378.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124932 PEPMASS=413.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=12-Deoxyphorbol-13-acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C INCHI=InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 INCHIAUX=BOJKFRKNLSCGHY-HXGSDTCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124932 SCANS=22496 53.03931 2991.0 55.054909 5762.0 56.811859 2674.0 67.054626 10527.0 69.033867 10833.0 69.070183 3494.0 79.054672 12171.0 81.070213 6013.0 83.010803 6578.0 91.054443 17141.0 93.070099 5390.0 95.085617 3430.0 105.069901 23213.0 107.085747 10461.0 109.065071 6007.0 109.101578 2427.0 117.070038 13719.0 118.264023 2591.0 118.642143 3084.0 119.085617 15375.0 121.065079 4482.0 121.101608 12518.0 128.061691 3949.0 129.070221 11441.0 131.086029 15918.0 133.101776 15528.0 135.080856 3797.0 142.078339 9710.0 143.085648 20377.0 145.065002 16253.0 145.101608 10381.0 147.080597 14488.0 155.086197 16469.0 156.093384 5529.0 157.101868 10460.0 159.080917 14727.0 159.116241 3330.0 165.070312 3036.0 167.08548 6363.0 168.093094 3178.0 169.101624 10668.0 171.08107 4402.0 171.116928 3102.0 173.096573 5778.0 175.075958 4572.0 179.085953 13266.0 180.093933 3640.0 181.101868 14331.0 182.110062 4666.0 183.080887 4736.0 183.117538 10790.0 185.096588 5280.0 189.127716 3625.0 192.093399 5527.0 193.101074 4877.0 194.108429 3860.0 195.079453 4706.0 195.116776 5717.0 196.089005 3363.0 197.096939 4745.0 197.133163 5092.0 201.127884 4686.0 205.10083 4093.0 207.116165 12234.0 209.095612 15908.0 210.103775 5243.0 211.111023 5317.0 212.174744 4852.0 217.122925 3151.0 219.11673 5637.0 219.137009 27713.0 221.132782 3642.0 223.112289 6439.0 225.126282 4694.0 234.140182 3196.0 235.111237 3200.0 237.126923 3523.0 247.111511 5275.0 277.160034 5849.0 285.184998 4108.0 295.169678 18263.0 313.180542 18209.0 317.152496 11762.0 324.770691 3586.0 335.161438 62129.0 353.172119 1721498.0 371.181488 4986.0 394.201782 2961.0 413.193146 635555.0 431.199554 2596.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124933 PEPMASS=435.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=12-Deoxyphorbol-13-acetate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C INCHI=InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 INCHIAUX=BOJKFRKNLSCGHY-HXGSDTCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124933 SCANS=22497 50.823521 2299.0 53.031811 2079.0 59.013329 19770.0 71.109428 2771.0 104.28524 3997.0 123.534981 2401.0 146.818619 2419.0 146.961136 4957.0 157.191345 2244.0 175.30658 2631.0 186.531219 2275.0 206.171204 2390.0 274.694092 2396.0 288.218506 2876.0 325.551056 2656.0 375.135132 2680.0 389.197754 5635.0 418.895782 2879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124934 PEPMASS=373.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=12-Deoxyphorbol-13-acetate CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C INCHI=InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 INCHIAUX=BOJKFRKNLSCGHY-HXGSDTCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124934 SCANS=22498 55.054741 3540.0 65.241623 2210.0 67.054527 3800.0 69.033829 5240.0 69.070267 5675.0 79.054733 3629.0 82.069923 2383.0 91.054703 3681.0 92.368843 3698.0 105.069878 15050.0 118.031036 2315.0 119.085426 3762.0 129.069977 3331.0 131.085007 4542.0 141.070602 3366.0 143.085968 11313.0 145.064896 10493.0 145.101364 2652.0 153.070068 3605.0 155.085892 19064.0 156.093338 4393.0 157.101593 9581.0 159.0802 3662.0 161.060226 3239.0 165.069901 11264.0 166.077774 3973.0 167.085358 8454.0 168.093704 3778.0 169.101669 9078.0 170.109619 3111.0 171.080811 3080.0 171.116562 4658.0 173.095764 3743.0 179.085953 13928.0 180.094009 4659.0 181.06662 2762.0 181.101089 16203.0 182.072647 2962.0 182.108749 3969.0 183.080353 3341.0 183.116928 11281.0 185.095703 3956.0 185.133286 4516.0 191.086914 2685.0 192.093521 12913.0 193.101303 14375.0 194.109314 3653.0 195.080246 13574.0 195.116455 11278.0 196.088806 11446.0 197.096375 10298.0 197.13266 9991.0 199.111938 3043.0 205.100372 4796.0 206.10907 3677.0 207.115906 18396.0 208.088593 3234.0 209.096619 14633.0 209.131973 12905.0 210.103439 10073.0 211.111572 11173.0 213.127625 3070.0 219.117889 11182.0 220.088669 2994.0 221.095215 5275.0 222.103943 3502.0 223.111542 11167.0 225.091064 5354.0 225.127411 15400.0 234.138947 4370.0 235.111725 5493.0 237.127014 4232.0 237.163528 4111.0 239.107544 4100.0 239.179871 5371.0 247.112091 11557.0 249.163544 4443.0 253.12175 2649.0 255.174469 2862.0 265.158417 13345.0 267.173981 33862.0 277.158844 14954.0 285.184448 5159.0 295.169006 199971.0 296.728149 2412.0 313.179138 15406.0 332.152618 2856.0 373.149719 10660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124935 PEPMASS=425.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=12-Deoxyphorbol-13-acetate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C INCHI=InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 INCHIAUX=BOJKFRKNLSCGHY-HXGSDTCMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124935 SCANS=22499 66.741341 2865.0 68.556267 2514.0 87.742027 2089.0 118.653381 3255.0 135.264557 2064.0 327.314026 2656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124936 PEPMASS=478.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}benzo[g]in dole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27N3O6/c1-17-24(26(31)35-15-14-34-2)22-16-23(30)20-6-3-4-7-21(20)25(22)28(17)13-5-12-27-18-8-10-19(11-9-18)29(32)33/h3-4,6-11,16,27,30H,5,12-15H2,1-2H3 INCHIAUX=VOFUHMOURAXHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124936 SCANS=22500 73.525337 3171.0 82.398903 4269.0 92.378822 3682.0 93.057266 4798.0 115.054108 14230.0 115.830292 2904.0 118.06514 7535.0 121.05201 13413.0 130.06517 23013.0 132.080521 58628.0 133.088623 112745.0 137.047089 181983.0 143.0495 13638.0 151.050156 1328282.0 162.077988 6301.0 163.062286 12056.0 165.069702 28844.0 165.080994 11255.0 167.072876 25807.0 168.080383 3926.0 177.065567 21344.0 179.081528 122792.0 181.064301 12952.0 181.088303 6018.0 182.096191 87849.0 191.072952 3816.0 192.079971 15439.0 193.08844 4293.0 196.075806 69915.0 198.091599 12758.0 208.075714 3387.0 209.082855 17440.0 210.091156 762824.0 211.094986 29119.0 220.075378 127960.0 222.055252 4647.0 223.063263 36923.0 224.070389 636096.0 226.085587 13801.0 236.070511 5792.0 238.085953 640177.0 250.086502 3745.0 254.08136 6263.0 313.128967 5372.0 314.13443 14028.0 376.163391 3477.0 402.144409 2099963.0 420.153137 51265.0 432.202759 7332.0 437.192322 54558.0 446.171051 44660.0 462.205078 5468.0 478.05777 344895.0 478.192291 26726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124937 PEPMASS=522.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}benzo[g]in dole-3-carboxylate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27N3O6/c1-17-24(26(31)35-15-14-34-2)22-16-23(30)20-6-3-4-7-21(20)25(22)28(17)13-5-12-27-18-8-10-19(11-9-18)29(32)33/h3-4,6-11,16,27,30H,5,12-15H2,1-2H3 INCHIAUX=VOFUHMOURAXHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124937 SCANS=22501 52.239521 3209.0 54.584259 2994.0 137.035706 11853.0 140.754059 2611.0 172.039749 4382.0 181.053192 3678.0 182.06192 3642.0 194.061127 106731.0 195.069138 38136.0 196.076813 66033.0 210.056641 11181.0 212.071899 9849.0 222.056183 149599.0 223.063538 4020.0 224.072464 11185.0 238.050705 26536.0 239.059265 19843.0 240.066437 13442.0 266.080933 15494.0 283.084106 3444.0 297.1008 101572.0 298.108276 265280.0 454.063354 3294.0 476.182709 432642.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124938 PEPMASS=476.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}benzo[g]in dole-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27N3O6/c1-17-24(26(31)35-15-14-34-2)22-16-23(30)20-6-3-4-7-21(20)25(22)28(17)13-5-12-27-18-8-10-19(11-9-18)29(32)33/h3-4,6-11,16,27,30H,5,12-15H2,1-2H3 INCHIAUX=VOFUHMOURAXHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124938 SCANS=22502 58.883389 3423.0 64.738762 3184.0 75.044632 16718.0 82.419006 4169.0 107.037201 18056.0 126.034332 5406.0 131.975372 4117.0 136.039825 31542.0 137.035309 155139.0 138.019257 29208.0 141.034225 15461.0 154.03006 14660.0 163.051132 43427.0 166.065933 69715.0 167.049957 58262.0 168.045425 27919.0 168.081528 4144.0 172.039948 110454.0 181.052872 39777.0 182.060944 63420.0 183.032257 4046.0 184.040131 43033.0 184.076935 35995.0 185.433807 4677.0 192.045425 69533.0 194.060837 1736612.0 195.068634 559298.0 196.076416 864881.0 197.048477 6726.0 198.055603 29052.0 207.069214 5006.0 208.076477 36253.0 208.723145 11604.0 209.048584 16758.0 210.05571 147015.0 211.063812 30994.0 212.036621 4529.0 212.071548 152931.0 220.076736 6946.0 221.047897 42629.0 222.055847 1737879.0 223.063583 151479.0 224.071564 101730.0 226.050842 45402.0 235.086044 4841.0 236.071716 19853.0 238.050797 359352.0 239.058273 187430.0 240.066757 107156.0 244.787521 3581.0 247.064529 3994.0 248.071106 5498.0 252.065765 5056.0 266.082306 122290.0 266.112213 6627.0 271.048798 5749.0 282.077179 24784.0 283.084442 54703.0 296.093323 38777.0 297.100403 1672708.0 298.108246 2588371.0 310.107513 18769.0 347.321899 3887.0 382.117981 3856.0 400.131012 61564.0 459.179749 92150.0 461.159851 5755.0 464.87088 3743.0 475.452789 4463.0 476.182861 3196836.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124939 PEPMASS=500.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 5-hydroxy-2-methyl-1-{3-[(4-nitrophenyl)amino]propyl}benzo[g]in dole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12 INCHI=InChI=1S/C26H27N3O6/c1-17-24(26(31)35-15-14-34-2)22-16-23(30)20-6-3-4-7-21(20)25(22)28(17)13-5-12-27-18-8-10-19(11-9-18)29(32)33/h3-4,6-11,16,27,30H,5,12-15H2,1-2H3 INCHIAUX=VOFUHMOURAXHRI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124939 SCANS=22503 55.133011 2875.0 56.96524 5636.0 59.444279 2592.0 62.841148 2582.0 92.38443 3606.0 98.15641 2915.0 98.975273 5851.0 108.66922 2870.0 119.086182 3456.0 143.001938 4906.0 170.837479 3472.0 184.029831 2981.0 212.616531 3828.0 472.173004 2801.0 500.17868 2916012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124940 PEPMASS=288.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tetrahydropapaveroline CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O INCHI=InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 INCHIAUX=ABXZOXDTHTTZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124940 SCANS=22504 51.023521 4597.0 52.138241 3201.0 52.5732 3091.0 55.018341 17823.0 55.437691 3477.0 59.880211 3454.0 65.038872 6449.0 67.054749 32346.0 77.03875 23958.0 79.05471 5394.0 89.039146 4272.0 91.054291 136781.0 92.367126 3272.0 95.049103 46353.0 103.054161 19583.0 104.274384 4562.0 105.033363 69306.0 105.069649 54725.0 107.048889 22647.0 109.064636 6951.0 111.04422 4412.0 115.054092 656373.0 116.061836 15135.0 117.069832 14386.0 119.049179 62329.0 123.0439 4558772.0 124.482231 3984.0 131.048996 51962.0 133.064621 101367.0 135.043884 21570.0 137.059616 211293.0 143.049057 1782478.0 144.056305 29738.0 146.059082 7532.0 147.043976 32425.0 148.051376 5826.0 149.0466 20935.0 149.059525 63215.0 152.070053 18193.0 155.085144 4789.0 160.052307 6080.0 161.05957 1352354.0 162.067337 68475.0 164.070419 4118654.0 165.069717 5042.0 167.084946 6105.0 169.065659 5021.0 178.076645 28159.0 179.085388 157128.0 181.066498 3321.0 182.071579 5221.0 183.080292 6405.0 189.06929 20384.0 195.080154 5493.0 197.05925 20770.0 197.095581 19283.0 207.080185 179406.0 210.067032 51787.0 211.07457 13586.0 213.053116 6236.0 213.089905 6562.0 215.066605 3809.0 217.06395 5504.0 221.057312 5145.0 223.075394 5049.0 225.052246 7009.0 225.09082 139317.0 235.074982 90120.0 238.061356 16796.0 239.070175 4464.0 242.05751 36500.0 251.069763 5796.0 253.085052 109349.0 256.072754 58562.0 271.095917 881716.0 288.122528 3845464.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124941 PEPMASS=286.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tetrahydropapaveroline CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O INCHI=InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 INCHIAUX=ABXZOXDTHTTZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124941 SCANS=22505 76.969643 3020.0 85.859238 3307.0 89.473892 2871.0 92.370644 4298.0 122.037209 55874.0 122.378288 3285.0 123.045097 60986.0 124.016693 22669.0 134.025146 6663.0 135.045135 288233.0 137.024338 47230.0 144.045914 5504.0 147.032578 158494.0 153.018478 3402.0 154.027222 46644.0 160.040634 33020.0 161.048309 13350.0 162.056091 5404254.0 179.021744 22848.0 181.896881 21207.0 183.91391 27024.0 190.155762 3059.0 213.666489 3655.0 213.924835 3357.0 257.913574 5431.0 286.108643 1247417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124942 PEPMASS=332.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Tetrahydropapaveroline CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O INCHI=InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2 INCHIAUX=ABXZOXDTHTTZJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124942 SCANS=22506 56.926159 1968.0 66.741302 2566.0 68.13546 2040.0 82.39975 3163.0 92.374222 2040.0 104.283478 2298.0 140.214218 2283.0 162.056244 39208.0 217.081406 2609.0 286.107544 24657.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124943 PEPMASS=254.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-1-(4-nitrophenyl)-3-phenylprop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1 INCHI=InChI=1S/C15H11NO3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-11H/b11-6+ INCHIAUX=QLXBMZAOTHBHSM-IZZDOVSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124943 SCANS=22507 61.62981 2695.0 66.54171 2791.0 75.146927 2716.0 76.030869 3772.0 76.497543 2745.0 78.04673 19687.0 79.05455 51432.0 81.033867 4062.0 91.054207 4513.0 92.025841 469728.0 98.984444 4582.0 102.04644 145058.0 103.054253 368904.0 104.025833 6349.0 105.033524 31363.0 106.041542 5320.0 107.049133 35554.0 107.585693 3307.0 118.041344 60962.0 120.020638 250305.0 130.041382 325298.0 131.04924 467493.0 133.028046 5758.0 136.015625 240775.0 146.036346 17747.0 148.038773 11049.0 150.018646 461161.0 152.061554 6095.0 153.069794 43836.0 154.078018 2703.0 162.030655 6098.0 165.054199 5921.0 165.069901 143337.0 166.077393 4539.0 167.085281 67824.0 168.093826 4679.0 176.034393 86892.0 177.070374 5717.0 178.077713 111408.0 179.08551 341509.0 180.094345 36794.0 181.064835 23339.0 189.069763 32243.0 190.077682 12739.0 191.085571 23216.0 193.064468 22108.0 195.080963 31554.0 196.088928 3964.0 206.073441 21202.0 207.080505 255464.0 208.088226 277880.0 222.067108 30892.0 223.075104 6609.0 224.083206 4531.0 236.070312 69711.0 237.07872 47703.0 239.070267 38561.0 240.077896 103145.0 254.081055 1581416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124944 PEPMASS=273.221 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EPIANDROSTERONE CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124944 SCANS=22508 53.038849 4884.0 53.988949 2541.0 55.054642 26029.0 56.78167 2695.0 67.050697 4957.0 67.054543 97740.0 69.070282 23220.0 71.049454 3995.0 79.05442 103463.0 81.070053 174515.0 82.221642 3616.0 82.386963 2895.0 83.085678 34406.0 84.959297 4967.0 85.065437 3457.0 91.054237 106566.0 92.364731 2798.0 93.069878 163174.0 95.049026 4403.0 95.085503 111194.0 96.770897 2735.0 97.064812 18839.0 104.271744 2705.0 105.069763 190900.0 107.085342 195173.0 107.382957 2684.0 108.59523 2621.0 109.064331 9934.0 109.101044 62351.0 111.080193 5939.0 117.069473 40017.0 119.085358 126992.0 121.100967 68041.0 123.080269 18475.0 123.116432 17064.0 125.095596 3887.0 129.069351 14636.0 130.078369 4181.0 131.085388 83845.0 133.101105 91872.0 135.116669 78550.0 137.095856 12647.0 143.085449 38523.0 144.092667 3856.0 145.101013 160701.0 147.116638 224531.0 149.132431 34580.0 151.111572 5688.0 157.101105 38331.0 159.116608 163600.0 161.132263 186249.0 163.110901 18000.0 163.14769 10942.0 165.127457 3089.0 171.116684 30968.0 173.132233 111096.0 173.149307 3598.0 175.147446 35946.0 177.12677 6097.0 185.132263 62151.0 186.139328 2941.0 187.148239 31229.0 189.163406 9883.0 191.142654 5638.0 197.132141 4206.0 199.147797 118741.0 200.155182 5014.0 201.164322 19169.0 203.181564 2388.0 213.163284 39276.0 215.179306 33037.0 217.159317 3888.0 227.178955 11703.0 238.449081 4024.0 255.210159 479259.0 266.927795 3047.0 273.165802 14560.0 273.220642 480431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124945 PEPMASS=291.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EPIANDROSTERONE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O INCHI=InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1 INCHIAUX=QGXBDMJGAMFCBF-LUJOEAJASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124945 SCANS=22509 67.054604 26940.0 69.070236 10446.0 71.049377 4521.0 73.943733 2485.0 79.054482 38981.0 81.070068 56362.0 83.085617 9316.0 91.054222 31315.0 93.069908 52274.0 95.085442 34880.0 97.064453 2454.0 105.069809 47003.0 107.078117 3314.0 107.085457 53396.0 109.101196 17397.0 117.069649 12066.0 118.636681 3108.0 119.085411 40746.0 121.100937 38892.0 123.080727 2679.0 123.116943 4090.0 131.085602 28689.0 133.101242 53407.0 135.116623 70633.0 136.191086 2674.0 143.085938 16618.0 143.796646 3000.0 145.101242 43429.0 147.11673 52872.0 149.131958 5637.0 157.100937 13965.0 159.116821 49019.0 161.132324 30742.0 171.116699 9916.0 173.132019 37745.0 175.148071 16023.0 185.132645 19356.0 187.147232 11449.0 191.377487 2771.0 199.129166 3675.0 199.147964 57185.0 201.164185 2583.0 203.063904 2185.0 213.16333 20251.0 215.178329 26164.0 217.156967 3911.0 227.179199 2892.0 255.210266 201779.0 273.220886 183645.0 291.157074 6790.0 291.192871 95510.0 291.229858 16341.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124946 PEPMASS=211.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Nitro-DL-phenylalanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O INCHI=InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13) INCHIAUX=GTVVZTAFGPQSPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124946 SCANS=22510 65.038963 99390.0 66.047112 3201.0 67.054947 3491.0 78.046509 3031.0 78.730888 2723.0 80.049713 11311.0 82.396133 2732.0 84.959763 3208.0 90.046608 4401.0 91.048264 5655.0 91.054321 91922.0 92.049553 421759.0 92.061974 67266.0 93.057167 5840.0 94.041451 6905.0 94.065079 17382.0 95.04882 3978.0 104.049553 6495.0 106.065117 48402.0 107.072739 41913.0 108.044243 5345.0 108.056969 4459.0 110.059967 14991.0 117.057167 348317.0 118.064957 253893.0 118.074539 6844.0 119.060913 42841.0 119.072838 854048.0 120.044273 336390.0 121.028091 3929.0 121.051788 6814.0 122.035957 4084.0 122.060097 3332.0 130.040939 14094.0 131.060104 23888.0 132.044556 10459.0 134.023499 18442.0 134.059952 87820.0 135.067673 19489.0 136.075012 5598.0 138.05481 31414.0 140.149261 2868.0 147.054672 6947.0 148.039459 12172.0 148.062943 103215.0 151.062607 1086966.0 152.034256 7051.0 165.06572 5684333.0 186.505081 2961.0 194.044479 42255.0 211.070938 369271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124947 PEPMASS=209.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Nitro-DL-phenylalanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O INCHI=InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13) INCHIAUX=GTVVZTAFGPQSPC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124947 SCANS=22511 50.511299 2714.0 52.899349 2105.0 72.00869 53876.0 73.650146 2416.0 77.103256 2005.0 81.325188 1849.0 82.412514 2685.0 86.558037 1984.0 87.924843 3225.0 92.392052 2843.0 103.919983 4516.0 104.920227 3981.0 104.927811 2807.0 117.034409 20940.0 119.787117 2262.0 120.045387 2399.0 121.029541 29900.0 123.044243 2309.0 123.945511 2483.0 133.029373 8522.0 134.830612 2231.0 136.040207 129041.0 145.040558 10958.0 148.040329 278879.0 154.21759 1984.0 163.051636 15954.0 165.066452 25515.0 166.050369 2065.0 192.030258 226162.0 209.056793 49999.0 273.618134 2323.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124948 PEPMASS=465.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rhapontin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O INCHI=InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 INCHIAUX=GKAJCVFOJGXVIA-DXKBKAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124948 SCANS=22512 62.05109 2252.0 68.28714 2581.0 73.963562 3188.0 82.408829 3813.0 105.119827 2722.0 118.671112 3536.0 142.748276 2419.0 166.222427 2775.0 172.052689 11533.0 180.057648 10160.0 185.060608 14960.0 197.060547 13425.0 199.039474 16672.0 204.042755 10628.0 213.056091 18358.0 214.063782 4658.0 224.048096 60644.0 225.055222 14702.0 241.050568 839220.0 242.058533 86749.0 257.081879 705280.0 313.596283 3144.0 419.132568 10967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124949 PEPMASS=419.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rhapontin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O INCHI=InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 INCHIAUX=GKAJCVFOJGXVIA-DXKBKAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124949 SCANS=22513 51.279701 2914.0 59.48859 3023.0 66.756538 3422.0 71.013443 20981.0 73.02916 4395.0 78.802948 3098.0 85.029091 4267.0 87.221947 2981.0 101.024399 5658.0 108.021408 5168.0 113.024101 4290.0 118.675819 4235.0 129.03772 3262.0 135.288498 3001.0 159.045578 6483.0 161.045486 6240.0 163.019699 3218.0 171.044861 5876.0 172.052826 126279.0 173.06105 15595.0 175.0392 3459.0 180.058411 32686.0 183.045151 7293.0 185.060471 70024.0 187.040405 5421.0 195.046112 4374.0 196.053406 22450.0 197.060623 104680.0 198.068237 14621.0 199.040207 91737.0 200.047852 14510.0 204.042801 79748.0 212.046524 6295.0 213.055695 119396.0 214.063416 33327.0 215.071945 4186.0 223.040482 21104.0 224.047806 168129.0 224.072693 6918.0 225.055817 81045.0 227.03447 4191.0 240.042969 5587.0 241.050552 2613670.0 242.035568 5558.0 242.058167 239110.0 257.081848 2158624.0 275.094086 7019.0 419.13559 14200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124950 PEPMASS=443.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rhapontin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O INCHI=InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 INCHIAUX=GKAJCVFOJGXVIA-DXKBKAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124950 SCANS=22514 74.242233 2578.0 92.204712 2697.0 104.280502 2358.0 206.378769 2839.0 215.257538 2854.0 227.008957 2495.0 281.076782 3201.0 302.773621 3066.0 362.530823 2917.0 443.130493 1223414.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124951 PEPMASS=421.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=rhapontin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O INCHI=InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1 INCHIAUX=GKAJCVFOJGXVIA-DXKBKAGUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124951 SCANS=22515 55.018421 5960.0 57.034039 10850.0 59.405338 2183.0 61.028931 4413.0 62.75293 2423.0 68.997742 2746.0 69.033852 18027.0 81.033691 13487.0 83.012947 4629.0 85.028549 56943.0 91.054466 6094.0 95.049454 4075.0 97.028603 20909.0 103.038963 9789.0 103.054413 2589.0 104.419342 2719.0 107.048988 32859.0 109.028214 4124.0 115.118309 2641.0 119.049423 3302.0 120.231339 3014.0 121.065041 15208.0 123.044228 12974.0 127.039078 4156.0 128.062378 3264.0 129.069977 11335.0 131.049316 24912.0 133.02858 3417.0 134.03653 6475.0 135.043671 24957.0 137.059708 43327.0 141.069595 3319.0 145.050034 4639.0 147.044403 5146.0 149.059891 16379.0 150.068008 5361.0 152.061996 3568.0 153.069641 18951.0 157.064743 10609.0 159.044006 6028.0 161.059509 3955.0 165.070099 12366.0 167.085968 19115.0 169.06488 10676.0 170.068588 5570.0 171.080673 14392.0 173.059494 4084.0 174.063141 2873.0 175.075348 3656.0 181.064682 45646.0 185.059692 3700.0 187.075531 5542.0 195.080414 19470.0 197.059631 27821.0 198.062851 40090.0 199.075516 55221.0 209.060532 5460.0 210.068115 5245.0 211.075821 11093.0 213.053848 2867.0 215.070343 10636.0 216.073013 8871.0 222.067871 2810.0 223.073914 20562.0 225.054535 5671.0 226.059357 13844.0 227.069641 18167.0 228.077499 3012.0 235.074234 3312.0 239.069336 9898.0 241.08725 3345.0 251.070602 12383.0 255.101929 3246.0 256.073517 4517.0 258.087952 33961.0 259.095276 236241.0 263.070251 5328.0 269.079102 4612.0 271.096069 101902.0 283.096436 46561.0 295.096375 9850.0 301.107056 43969.0 307.097839 3246.0 325.107086 34945.0 337.10672 3465.0 349.106293 6188.0 367.11853 9777.0 376.100677 2851.0 385.12735 12848.0 421.14856 8899.0 421.203247 6427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124952 PEPMASS=440.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3-methoxyphenyl)-5-phenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidi no[1,5-b]beta-carbolin-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccccc4)N3C2=S)c1 INCHI=InChI=1S/C26H21N3O2S/c1-31-18-11-7-10-17(14-18)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)32)16-8-3-2-4-9-16/h2-14,22,24,27H,15H2,1H3 INCHIAUX=UCKCPSODOHUIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124952 SCANS=22516 62.060501 12349.0 64.673691 3213.0 67.054703 3711.0 68.474831 2897.0 81.070351 4512.0 91.054337 222805.0 92.376999 3680.0 97.199837 3134.0 102.091217 19512.0 104.049393 13269.0 104.284172 3613.0 108.056923 5358.0 115.054153 64691.0 118.064842 14400.0 118.652527 4337.0 122.059822 4971.0 123.067719 16378.0 130.064896 107106.0 134.059601 13746.0 143.072754 4534.0 144.08049 68534.0 145.550934 3311.0 150.054749 12037.0 154.064392 4718.0 156.068253 37610.0 157.970169 3174.0 162.039734 3457.0 162.054596 28602.0 163.063171 4647.0 166.032059 77968.0 169.075897 261723.0 178.077667 7381.0 179.085297 26841.0 193.042892 19973.0 199.032608 5416.0 200.039963 33042.0 202.072632 3354.0 203.085831 5299.0 204.08049 195137.0 205.088394 31890.0 206.096298 203205.0 215.085175 4309.0 217.088531 68172.0 218.096298 2985352.0 219.103912 553231.0 220.11174 211530.0 221.037262 14614.0 223.053497 30616.0 227.026718 13073.0 230.09613 218510.0 231.104568 3849.0 232.112747 51432.0 245.106918 15450.0 247.122635 63585.0 255.556473 3505.0 256.099335 4886.0 257.106415 3491.0 258.091003 156754.0 283.261963 35544.0 289.077637 5671.0 291.094818 16973.0 311.085144 14163.0 340.32074 7540.0 348.081665 4946.0 349.08551 23944.0 362.09491 127920.0 381.158783 5329.0 412.146179 5179.0 440.141968 1905534.0 440.406738 77924.0 676.79248 3296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124953 PEPMASS=438.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3-methoxyphenyl)-5-phenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidi no[1,5-b]beta-carbolin-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccccc4)N3C2=S)c1 INCHI=InChI=1S/C26H21N3O2S/c1-31-18-11-7-10-17(14-18)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)32)16-8-3-2-4-9-16/h2-14,22,24,27H,15H2,1H3 INCHIAUX=UCKCPSODOHUIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124953 SCANS=22517 50.687931 2539.0 57.97522 474798.0 73.96254 2926.0 118.668533 3187.0 146.024597 5202.0 162.001938 2616.0 177.024826 3437.0 188.33078 2826.0 205.007629 33015.0 216.081909 85117.0 218.097672 78173.0 220.031296 317282.0 221.066376 2490.0 257.46347 2556.0 289.080688 3501.0 383.353943 2528.0 417.977539 3240.0 438.128204 233549.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124954 PEPMASS=474.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3-methoxyphenyl)-5-phenyl-3-thioxo-4,5,11,11a-tetrahydro-11aH-1,3-diazolidi no[1,5-b]beta-carbolin-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N2C(=O)C3Cc4c([nH]c5ccccc45)C(c4ccccc4)N3C2=S)c1 INCHI=InChI=1S/C26H21N3O2S/c1-31-18-11-7-10-17(14-18)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)32)16-8-3-2-4-9-16/h2-14,22,24,27H,15H2,1H3 INCHIAUX=UCKCPSODOHUIHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124954 SCANS=22518 57.97506 3361.0 61.359909 2151.0 63.317081 2170.0 70.176247 2343.0 87.192093 2352.0 98.929123 2614.0 123.371147 2490.0 140.967606 2487.0 220.031311 3994.0 438.125763 18042.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124955 PEPMASS=457.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=EGCG CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 INCHIAUX=WMBWREPUVVBILR-WIYYLYMNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124955 SCANS=22519 57.0341 37416.0 67.018341 4114.0 69.034241 17598.0 73.950577 2922.0 81.034286 5017.0 83.013779 2774.0 89.679787 2423.0 92.375992 4046.0 94.819504 2552.0 95.013847 11451.0 97.029404 16768.0 104.281853 2988.0 105.034622 12059.0 107.013947 12616.0 109.029533 13958.0 121.218803 2555.0 123.008797 11019.0 124.016861 4895.0 125.024513 830397.0 131.916641 2733.0 137.024384 22394.0 139.040253 11430.0 146.961288 3392.0 149.025269 4229.0 161.024643 47720.0 165.019287 12078.0 167.035294 14307.0 169.014435 868729.0 177.055634 10225.0 193.013855 21196.0 215.176498 2846.0 219.065781 4626.0 232.144333 2744.0 269.045593 10249.0 287.055969 6438.0 305.067047 65288.0 324.097137 2982.0 331.046173 21546.0 343.855164 2843.0 457.075775 13383.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124956 PEPMASS=459.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=EGCG CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 INCHIAUX=WMBWREPUVVBILR-WIYYLYMNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124956 SCANS=22520 53.002651 10831.0 58.871738 2666.0 65.039017 15783.0 67.054787 3582.0 68.99749 4824.0 72.181801 2480.0 78.495697 2737.0 79.018158 10359.0 83.049232 3999.0 93.033798 6038.0 107.012604 3418.0 107.049477 3056.0 111.044167 24204.0 121.028038 21904.0 122.034523 3253.0 123.044151 40076.0 127.038643 3491.0 135.04364 6421.0 139.039062 1258120.0 143.03392 19875.0 149.059906 5211.0 151.039062 100046.0 151.052811 4213.0 153.018112 192135.0 153.029404 13338.0 159.043808 3555.0 163.0392 51789.0 177.054764 3570.0 180.500931 2795.0 181.049759 21570.0 205.049545 17964.0 205.61615 2961.0 271.059509 3201.0 289.069702 60293.0 307.082214 17744.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124957 PEPMASS=579.317 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(5,9,16-triacetyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec- 14-yl)pentanoic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)O)CCC12 INCHI=InChI=1S/C30H46O8/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32/h16,20-26,28H,7-15H2,1-6H3,(H,34,35) INCHIAUX=QZUORFHTBYGMJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124957 SCANS=22521 57.975269 56400.0 59.013451 113236.0 60.122318 2890.0 69.034157 3340.0 73.967041 2893.0 78.918854 3708.0 80.916649 31161.0 157.973648 3265.0 168.062698 2735.0 208.002426 13874.0 253.910034 56446.0 281.905334 19449.0 294.913086 4868.0 341.996857 3486.0 343.264893 6689.0 345.279999 5751.0 363.2901 23320.0 385.968018 3350.0 389.270996 51844.0 407.280365 50695.0 431.277832 15010.0 449.291229 95242.0 491.301636 126010.0 493.721771 3039.0 510.923096 56665.0 533.312439 426214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124958 PEPMASS=533.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(5,9,16-triacetyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec- 14-yl)pentanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)O)CCC12 INCHI=InChI=1S/C30H46O8/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32/h16,20-26,28H,7-15H2,1-6H3,(H,34,35) INCHIAUX=QZUORFHTBYGMJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124958 SCANS=22522 73.963242 3555.0 76.751137 3068.0 92.39135 5393.0 95.05011 12170.0 104.298973 4719.0 136.228394 3399.0 249.185654 6906.0 251.202042 26772.0 266.988953 4379.0 289.217834 43957.0 290.983765 3560.0 323.238037 5898.0 325.254913 18841.0 327.269684 21699.0 341.249054 16789.0 343.26416 154155.0 345.279816 85238.0 353.247528 30874.0 363.290649 338241.0 363.95813 3471.0 371.259308 63617.0 387.253937 20763.0 389.269958 648480.0 405.261902 4276.0 407.280334 681781.0 413.271698 4144.0 431.280701 222261.0 447.273651 5636.0 449.291107 1640648.0 473.291168 4249.0 491.301819 2237702.0 495.953522 3629.0 530.518311 3754.0 533.312439 3438807.0 551.323364 5489.0 893.292786 4064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124959 PEPMASS=557.308 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(5,9,16-triacetyloxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec- 14-yl)pentanoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)O)CCC12 INCHI=InChI=1S/C30H46O8/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32/h16,20-26,28H,7-15H2,1-6H3,(H,34,35) INCHIAUX=QZUORFHTBYGMJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124959 SCANS=22523 54.369011 2421.0 56.93742 2596.0 59.554119 2978.0 65.787804 2660.0 70.284752 2713.0 79.054817 2958.0 80.628479 2610.0 83.010757 5575.0 95.085648 3924.0 104.289124 4612.0 105.070297 4450.0 118.661377 3387.0 119.085617 4691.0 131.085434 3638.0 143.592636 2824.0 145.101349 5154.0 159.117386 4621.0 184.143524 3195.0 199.146591 3848.0 206.514999 2778.0 212.184509 3550.0 222.240875 3190.0 260.572968 3114.0 355.264648 4751.0 358.931244 3033.0 369.265259 3432.0 377.240997 16678.0 437.266266 53829.0 497.287201 175440.0 554.529236 2986.0 557.308289 2057775.0 574.96283 3366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124960 PEPMASS=607.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=diosmin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124960 SCANS=22524 51.81144 2910.0 62.01585 3336.0 63.023258 5508.0 65.002502 3291.0 73.959541 3429.0 83.012993 4383.0 92.391052 3364.0 107.013634 8308.0 133.029449 4198.0 134.036758 15698.0 150.062897 3140.0 151.003006 27725.0 183.046127 4144.0 183.710831 3675.0 184.052994 3358.0 211.039963 12569.0 212.047318 3430.0 227.03476 19453.0 239.035583 6052.0 255.029022 45088.0 256.037079 96044.0 283.024017 22001.0 284.032318 3386520.0 297.040405 17602.0 299.055695 2140835.0 341.06485 4747.0 556.209839 3843.0 607.167786 186410.0 611.14624 4722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124961 PEPMASS=609.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=diosmin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124961 SCANS=22525 52.020241 3628.0 55.05471 3716.0 57.033859 32862.0 60.00523 3800.0 70.178329 3482.0 71.049423 213345.0 75.044037 5081.0 76.850807 3762.0 85.028526 237481.0 87.043556 5204.0 92.816849 3762.0 107.752274 4141.0 111.043869 6674.0 124.916344 3353.0 129.054474 51474.0 136.218536 4709.0 147.064133 4987.0 147.768845 3529.0 149.058792 7561.0 153.017899 30298.0 171.028992 13753.0 175.038376 15200.0 209.140366 9149.0 229.049423 4526.0 258.051666 582679.0 264.858551 4674.0 286.046509 3017617.0 299.719818 4389.0 300.066132 5464.0 301.069916 5392743.0 425.612 4091.0 463.122253 1267359.0 522.555176 3674.0 609.178833 24457.0 609.273926 11446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124962 PEPMASS=631.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=diosmin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124962 SCANS=22526 65.763878 2844.0 88.770683 2803.0 101.824417 3103.0 118.66774 3412.0 164.054153 3355.0 174.036987 3821.0 185.420639 3146.0 323.052643 19713.0 331.099976 37269.0 485.111694 4408.0 631.162292 1933963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124963 PEPMASS=1215.34 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=diosmin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124963 SCANS=22527 90.364807 5577.0 112.268013 6037.0 129.095261 7152.0 136.221893 7042.0 174.55986 5875.0 249.298798 7419.0 255.030533 14334.0 256.037354 38806.0 267.029083 7103.0 284.032623 1545381.0 297.040741 7695.0 299.055939 626336.0 607.16687 516653.0 1184.362427 7284.0 1253.474487 7364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124964 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1COc1ccccc1 INCHI=InChI=1S/C17H16O4/c1-20-16-9-7-13(8-10-17(18)19)11-14(16)12-21-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,18,19)/b10-8+ INCHIAUX=PJOWRUHHQOQDQD-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124964 SCANS=22528 53.039188 13040.0 55.01841 12346.0 60.374611 2357.0 68.997551 6087.0 79.054573 67153.0 87.738258 2655.0 91.054413 69555.0 92.407494 2316.0 93.069763 3146.0 95.04879 4853.0 96.68869 2213.0 103.054176 27278.0 104.284561 2384.0 104.306923 3054.0 105.069939 148268.0 107.049156 500013.0 115.054268 240158.0 116.06221 5815.0 117.069771 61063.0 119.04908 9374.0 119.085564 14021.0 121.064903 3539.0 131.048996 3090.0 132.056839 9573.0 133.064697 60956.0 143.049118 135291.0 143.061829 4431.0 145.064743 91963.0 147.080246 14236.0 149.059708 16060.0 150.311264 2558.0 161.059677 269409.0 163.074905 3529.0 173.059814 29663.0 189.065414 4030.0 191.07016 594853.0 210.680817 5194.0 243.103348 3201.0 267.048706 2876.0 267.101105 10245.0 285.179321 4981.0 285.289673 3458.0 303.877197 2843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124965 PEPMASS=267.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1COc1ccccc1 INCHI=InChI=1S/C17H16O4/c1-20-16-9-7-13(8-10-17(18)19)11-14(16)12-21-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,18,19)/b10-8+ INCHIAUX=PJOWRUHHQOQDQD-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124965 SCANS=22529 51.023399 2432.0 53.039162 48372.0 55.480148 2273.0 56.96513 3367.0 66.751457 2913.0 69.371338 2329.0 79.054588 110375.0 80.276871 2312.0 90.721497 2333.0 91.054321 26172.0 92.389664 2531.0 95.04937 22102.0 103.054108 4414.0 103.62365 2684.0 107.049171 555034.0 113.567169 2638.0 115.054268 243420.0 116.062233 13964.0 117.069901 109878.0 118.077538 10241.0 119.049187 4278.0 128.062607 3317.0 131.049042 30420.0 133.064774 2868.0 135.406113 2379.0 143.049164 381005.0 144.057053 18097.0 145.064697 129727.0 146.072235 28620.0 155.047867 2482.0 159.044815 4110.0 161.059799 46610.0 164.049057 10210.0 164.113846 2604.0 171.055618 44767.0 173.059708 331848.0 174.067413 4589.0 174.902435 3300.0 176.047272 4992.0 191.070175 302656.0 192.911667 14592.0 210.920807 5395.0 214.086426 5955.0 220.906097 17708.0 235.071823 3513.0 244.076309 4501.0 255.583832 3726.0 267.101837 50535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124966 PEPMASS=283.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)O)cc1COc1ccccc1 INCHI=InChI=1S/C17H16O4/c1-20-16-9-7-13(8-10-17(18)19)11-14(16)12-21-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,18,19)/b10-8+ INCHIAUX=PJOWRUHHQOQDQD-CSKARUKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124966 SCANS=22530 51.83918 2133.0 54.431679 1997.0 55.184261 2088.0 61.327278 2231.0 63.980549 1990.0 67.486687 1969.0 68.995453 9356.0 90.986801 2397.0 93.034409 212388.0 104.335457 2886.0 108.98912 2924.0 112.985687 2553.0 114.402733 2483.0 121.029373 14849.0 146.960968 5141.0 147.04541 2712.0 149.097366 12965.0 152.978607 3124.0 154.992828 2432.0 193.066559 3860.0 202.712219 2260.0 206.073105 2772.0 207.082153 14834.0 216.98941 12052.0 223.076233 10242.0 239.106613 4700.0 239.20105 3356.0 242.987701 2732.0 251.071182 28749.0 254.987076 8767.0 264.978943 2454.0 273.996796 2615.0 282.977997 39605.0 283.098022 42860.0 283.134338 23323.0 283.190521 18409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124967 PEPMASS=519.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl}-3-(3,4,5-trimet hoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC INCHI=InChI=1S/C30H30O8/c1-33-25-15-19(16-26(34-2)29(25)37-5)7-13-23(31)21-9-11-22(12-10-21)24(32)14-8-20-17-27(35-3)30(38-6)28(18-20)36-4/h7-18H,1-6H3/b13-7+,14-8+ INCHIAUX=JGABKNAYCZRLJE-FNCQTZNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124967 SCANS=22531 51.023499 4811.0 53.03907 44932.0 55.018051 4528.0 59.476871 3306.0 65.038857 17691.0 75.044258 4231.0 77.038818 22459.0 78.046677 5400.0 79.054413 14379.0 81.033783 4164.0 91.054283 99613.0 92.362007 4853.0 93.033592 4983.0 94.041801 3236.0 95.049149 23477.0 99.044296 48564.0 102.046463 13587.0 103.053886 17499.0 104.061447 3331.0 105.033447 249586.0 105.069649 8630.0 106.041412 4459.0 107.04924 31892.0 111.043739 6801.0 115.054153 15368.0 117.069527 5489.0 118.040932 17039.0 119.049049 104145.0 121.028137 5008.0 121.064743 14756.0 123.044113 13402.0 124.051773 5267.0 125.059174 3721.0 129.032852 5846.0 130.04126 38852.0 130.050766 4292.0 131.049149 28072.0 132.056732 15093.0 133.028458 136831.0 133.03923 8355.0 133.064621 28379.0 134.035629 7903.0 135.043777 56532.0 136.015381 18878.0 136.051407 4381.0 137.059708 6558.0 138.067551 14848.0 139.038773 26108.0 141.069672 7070.0 143.049149 24884.0 145.027832 8146.0 145.06485 6247.0 146.036728 6104.0 147.04393 189273.0 147.057205 6341.0 148.051895 30210.0 149.022903 4740.0 149.059418 28479.0 150.067322 12460.0 151.039276 7378.0 151.075363 12564.0 152.046585 27794.0 152.061096 12012.0 153.054596 64654.0 153.068878 8827.0 154.062317 102008.0 155.048874 13569.0 155.084824 4896.0 157.027847 63007.0 157.039703 7620.0 159.044159 20239.0 160.051392 26118.0 161.059052 52261.0 162.032135 4422.0 162.06749 123553.0 163.038834 204813.0 163.074478 30048.0 164.046494 6722.0 165.055038 8323.0 165.069351 55174.0 166.061554 14510.0 166.077515 13102.0 167.070023 27430.0 167.084991 11589.0 168.0578 4040.0 168.060379 4858.0 168.077652 57900.0 169.068588 4770.0 169.085754 69322.0 174.031509 7903.0 174.565018 3964.0 175.038818 189771.0 176.046692 28036.0 177.054382 54676.0 177.070038 12367.0 178.062317 146338.0 178.077789 26348.0 179.069717 7635.0 179.085815 14554.0 181.048981 4154.0 181.064896 19178.0 181.085754 28816.0 182.07251 4540.0 183.04364 33248.0 183.080704 18454.0 188.046356 15494.0 189.054108 15814.0 189.071274 4106.0 190.062225 295003.0 191.033539 164768.0 191.067169 29242.0 191.086487 5127.0 192.041977 17284.0 193.064865 26817.0 193.085266 139198.0 193.104568 7580.0 194.071747 27863.0 195.06311 7962.0 195.067581 7731.0 195.081345 44836.0 196.051041 5810.0 197.060303 7723.0 198.067917 3729.0 205.048798 15195.0 205.065689 17927.0 206.056519 106850.0 207.043381 6022.0 207.062393 40881.0 207.083572 7458.0 208.088333 7981.0 209.059982 17902.0 209.095688 5969.0 210.066544 5351.0 211.075211 35712.0 211.621979 4813.0 219.080002 7895.0 221.05954 26329.0 221.08046 458070.0 222.068222 14459.0 223.074829 52691.0 225.053513 5345.0 225.091141 17920.0 228.041763 4137.0 233.059021 13899.0 234.066254 4777.0 235.040131 4392.0 235.074646 23268.0 236.045853 4622.0 236.085007 13478.0 237.055313 5524.0 237.090836 26149.0 238.06485 4284.0 238.098358 23041.0 239.06958 42282.0 243.064499 4646.0 247.075226 14380.0 249.055054 5886.0 249.090942 5947.0 250.062836 14062.0 251.069473 53328.0 253.050217 4971.0 253.085068 19600.0 253.451096 3505.0 254.057632 22786.0 254.092148 7871.0 256.071655 6303.0 261.054749 4247.0 261.089661 7060.0 263.071655 6395.0 264.077576 23470.0 265.056305 4848.0 265.084839 26875.0 266.059967 6288.0 266.093689 19332.0 267.066254 36017.0 267.09552 5032.0 268.073303 23789.0 269.115417 3814.0 270.086945 4767.0 271.060516 7855.0 275.069763 8244.0 277.085632 15869.0 278.058502 3707.0 278.09314 6069.0 279.065491 14382.0 281.080719 34160.0 282.052307 45934.0 282.08905 19463.0 283.093933 5678.0 284.068115 8448.0 286.082977 163882.0 290.057098 7225.0 293.080109 18585.0 295.060455 15147.0 295.096802 5189.0 296.066345 24590.0 297.112427 7848.0 298.04715 6378.0 298.082581 128710.0 303.064331 4434.0 305.080536 43314.0 307.100189 4314.0 308.105591 4318.0 309.075195 20634.0 309.11261 31716.0 314.077606 355612.0 319.097198 8171.0 320.102539 6142.0 321.077087 7259.0 325.106659 141478.0 328.094391 4324.0 329.104523 19267.0 335.09314 6250.0 336.099396 14129.0 337.110687 4821.0 341.075378 3720.0 341.11853 7016.0 343.117035 342385.0 351.122253 234288.0 353.117645 4950.0 355.13324 6210.0 357.10968 6664.0 359.127777 5014.0 365.132812 5830.0 369.109039 13966.0 381.110138 4247.0 383.126953 17825.0 385.106384 14725.0 387.121338 7729.0 393.110321 4287.0 397.103455 14971.0 399.126801 5179.0 403.117584 5913.0 411.122986 15475.0 415.115845 23953.0 427.114441 6594.0 429.132324 25513.0 439.113922 12837.0 441.13559 6885.0 443.102264 24039.0 455.14743 7672.0 457.126129 40928.0 458.141144 7760.0 471.138184 4289.0 473.158234 19724.0 477.189484 23582.0 487.172607 20586.0 488.181519 8326.0 501.190826 39959.0 504.175232 16977.0 519.200806 1781708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124968 PEPMASS=541.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-{4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl}-3-(3,4,5-trimet hoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC INCHI=InChI=1S/C30H30O8/c1-33-25-15-19(16-26(34-2)29(25)37-5)7-13-23(31)21-9-11-22(12-10-21)24(32)14-8-20-17-27(35-3)30(38-6)28(18-20)36-4/h7-18H,1-6H3/b13-7+,14-8+ INCHIAUX=JGABKNAYCZRLJE-FNCQTZNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124968 SCANS=22532 72.840012 3012.0 73.937073 2438.0 83.312103 2733.0 92.019608 3275.0 104.265266 3322.0 130.046738 2601.0 137.438507 2888.0 162.82785 2666.0 233.481537 2993.0 369.234222 2951.0 399.214478 3035.0 526.159729 3782.0 541.182617 499083.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124969 PEPMASS=563.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-{4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl}-3-(3,4,5-trimet hoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC INCHI=InChI=1S/C30H30O8/c1-33-25-15-19(16-26(34-2)29(25)37-5)7-13-23(31)21-9-11-22(12-10-21)24(32)14-8-20-17-27(35-3)30(38-6)28(18-20)36-4/h7-18H,1-6H3/b13-7+,14-8+ INCHIAUX=JGABKNAYCZRLJE-FNCQTZNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124969 SCANS=22533 76.759178 2612.0 82.401154 3360.0 104.285492 2438.0 112.985329 4361.0 180.311508 3049.0 208.292831 7915.0 292.320984 2664.0 334.60498 2861.0 396.831451 3082.0 445.746674 2755.0 562.977966 2812.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124970 PEPMASS=553.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-{4-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl}-3-(3,4,5-trimet hoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC INCHI=InChI=1S/C30H30O8/c1-33-25-15-19(16-26(34-2)29(25)37-5)7-13-23(31)21-9-11-22(12-10-21)24(32)14-8-20-17-27(35-3)30(38-6)28(18-20)36-4/h7-18H,1-6H3/b13-7+,14-8+ INCHIAUX=JGABKNAYCZRLJE-FNCQTZNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124970 SCANS=22534 79.637573 2915.0 99.101501 2587.0 101.979118 2920.0 266.985382 3426.0 304.346466 2655.0 309.134735 2698.0 408.478088 3205.0 428.977692 3389.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124971 PEPMASS=737.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-({5-[(2-carboxyphenylcarbonyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(1-methy lvinyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl}oxycarbonyl)ben zoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)c3ccccc3C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)c6ccccc6C(=O)O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C46H58O8/c1-27(2)28-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50/h8-15,28,33-37H,1,16-26H2,2-7H3,(H,47,48)(H,49,50) INCHIAUX=MONAOJUXJOXWQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124971 SCANS=22535 63.57254 3708.0 73.899788 3539.0 75.02388 24419.0 76.905724 3524.0 79.377403 3180.0 90.933693 4892.0 93.034531 19144.0 105.92067 4877.0 119.050079 16513.0 121.029503 375865.0 134.037384 215001.0 134.046829 4669.0 147.008759 22045.0 148.016647 3801.0 149.024307 18088.0 165.01947 103304.0 166.964584 4295.0 210.953995 5484.0 407.336609 3347.0 409.346161 7194.0 421.348175 6906.0 437.339661 4337.0 571.382324 7700.0 587.369873 4551.0 589.39032 15933.0 737.407288 987985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124972 PEPMASS=761.402 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-({5-[(2-carboxyphenylcarbonyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(1-methy lvinyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl}oxycarbonyl)ben zoic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)c3ccccc3C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)c6ccccc6C(=O)O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C46H58O8/c1-27(2)28-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(28)46)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50/h8-15,28,33-37H,1,16-26H2,2-7H3,(H,47,48)(H,49,50) INCHIAUX=MONAOJUXJOXWQB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124972 SCANS=22536 55.054779 4276.0 65.959991 3257.0 67.054718 12600.0 69.070107 5891.0 73.222389 3465.0 73.953049 3999.0 79.054428 16085.0 81.070259 48847.0 82.399307 3757.0 91.054291 7906.0 93.069893 21914.0 95.085663 63769.0 104.286903 5829.0 105.070229 27401.0 107.085617 29099.0 109.101181 21870.0 119.08548 18297.0 121.101181 16515.0 123.116463 5972.0 133.101166 15138.0 135.116318 7092.0 137.132233 7020.0 145.100754 5430.0 147.116898 7355.0 149.022995 16662.0 157.995102 3852.0 159.11644 5683.0 171.005142 13081.0 189.015793 637594.0 212.487045 5328.0 230.04274 13811.0 253.040604 3982.0 281.497772 3700.0 411.131836 3760.0 595.375671 1393526.0 636.402344 106786.0 737.287598 4011.0 761.400146 81528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124973 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124973 SCANS=22537 57.034031 5580.0 59.013279 27440.0 67.01844 18026.0 68.237457 2690.0 68.434036 2784.0 69.033997 4631.0 71.013458 38204.0 72.6819 2604.0 73.029068 14008.0 73.954071 5032.0 81.034241 19044.0 82.396652 3116.0 83.049828 13969.0 85.029228 441373.0 87.008476 96271.0 92.379387 4452.0 93.034401 170946.0 94.775169 3013.0 99.045181 24693.0 101.024048 4397.0 108.021812 2993.0 109.029266 38914.0 111.036812 4356.0 111.045128 60601.0 112.095497 2696.0 113.024269 3930.0 125.024696 3410.0 127.040024 126461.0 133.029526 39703.0 135.045105 61497.0 136.208282 3850.0 137.02446 11497.0 145.385834 3162.0 153.019547 4617.0 155.034515 12285.0 161.024353 99309.0 166.042313 3169.0 171.03006 36806.0 173.045593 67226.0 179.034943 42229.0 191.056076 4779453.0 216.922592 6093.0 270.617218 3440.0 281.054749 3397.0 353.087524 80998.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124974 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124974 SCANS=22538 52.39777 2721.0 52.437241 2617.0 54.796349 2994.0 57.03413 7347.0 58.371819 3064.0 59.013279 38586.0 60.545811 3355.0 60.992641 4164.0 67.018478 22582.0 69.03421 14144.0 71.01342 56970.0 72.992577 4828.0 73.029137 26531.0 81.034393 20454.0 83.013611 4349.0 83.050072 22830.0 85.029266 703026.0 87.003838 4683.0 87.008537 140544.0 93.034409 241846.0 95.013947 5711.0 97.028816 3373.0 99.008858 5819.0 99.044861 22820.0 101.02388 5193.0 109.029297 56798.0 111.045013 93973.0 113.024094 12446.0 118.670303 3371.0 125.024742 6261.0 127.039909 189823.0 129.018784 2878.0 133.029282 53961.0 134.036758 3414.0 135.033768 4213.0 135.044876 111184.0 137.024109 19631.0 143.034576 5594.0 153.01886 11571.0 155.034897 16946.0 161.00946 6268.0 161.024139 146846.0 171.029633 61951.0 173.045303 101509.0 179.034775 63085.0 190.375259 3724.0 191.055847 7266126.0 216.921951 6326.0 284.909271 4613.0 344.675598 3522.0 353.087341 146437.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124975 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124975 SCANS=22539 58.901211 2299.0 65.038544 2881.0 67.054558 3766.0 78.169273 2535.0 79.054367 13976.0 83.049454 12852.0 85.028618 3005.0 89.038681 82515.0 103.197884 2835.0 107.049217 32285.0 111.044296 4777.0 117.023987 4524.0 117.033417 118135.0 117.042511 4835.0 124.997307 2354.0 135.044006 310383.0 139.039017 2961.0 145.028351 194351.0 150.867828 2630.0 157.986038 2970.0 163.038895 1162868.0 167.988419 2571.0 209.060013 6868.0 220.65239 2405.0 250.630219 3260.0 364.557373 2958.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124976 PEPMASS=377.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124976 SCANS=22540 54.01173 2259.0 72.656822 2288.0 78.242897 2186.0 81.948578 2690.0 95.852364 2166.0 145.029114 2635.0 147.820557 2580.0 163.038696 16945.0 163.871124 2504.0 185.0215 10298.0 197.041122 10940.0 209.332031 9873.0 215.05191 32473.0 309.221344 2535.0 331.079437 2711.0 359.072754 14575.0 377.08371 794711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124977 PEPMASS=355.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124977 SCANS=22541 52.451698 2326.0 53.0392 2444.0 60.53706 2807.0 73.742706 2299.0 79.054451 11681.0 81.894493 2342.0 83.049339 5435.0 89.038727 69676.0 107.049133 26895.0 110.449806 2185.0 111.044357 2852.0 117.024094 3681.0 117.033409 99745.0 129.223343 2475.0 133.500778 2793.0 135.043976 254637.0 145.028351 174331.0 145.038406 5138.0 150.99472 2695.0 155.717346 2452.0 163.038849 1053111.0 174.00087 2469.0 185.385529 2239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124978 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124978 SCANS=22542 59.013351 3115.0 85.029381 54598.0 87.008507 10397.0 93.0345 23713.0 99.495827 2530.0 102.9487 11590.0 103.920357 4240.0 111.045227 5503.0 127.039871 12130.0 133.028778 4060.0 135.044937 12532.0 146.938156 9691.0 149.873535 2322.0 158.21051 2358.0 161.024277 14825.0 171.029846 3307.0 173.044968 10377.0 179.035065 5653.0 190.927399 4866.0 191.056122 910739.0 353.08783 21552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124979 PEPMASS=317.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gossypetin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H INCHIAUX=YRRAGUMVDQQZIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124979 SCANS=22543 53.513821 3073.0 59.40873 2641.0 63.063881 2679.0 65.0028 33363.0 67.018593 15940.0 68.997787 6396.0 73.592293 3003.0 83.013649 17826.0 93.034393 42669.0 95.013786 89802.0 96.993187 21153.0 99.00869 15874.0 104.284111 3078.0 108.021347 5836.0 108.99321 3304.0 109.029488 53838.0 110.000923 52506.0 111.008774 391707.0 112.985649 424209.0 117.034248 3060.0 118.303596 2840.0 118.54155 2832.0 120.993446 4393.0 121.029472 149190.0 123.008827 101200.0 123.045227 58088.0 124.016579 13512.0 124.987831 23451.0 125.024628 4799.0 125.995918 4669.0 131.05011 3989.0 133.030014 5390.0 135.008591 3552.0 135.045364 4425.0 136.016983 6535.0 136.988113 92705.0 137.024628 6529.0 137.995468 24415.0 139.003769 936420.0 139.03978 97263.0 140.011765 13909.0 141.019547 21913.0 141.990784 11112.0 143.050461 3924.0 145.02977 10835.0 145.066162 3837.0 146.037903 3897.0 147.009354 4384.0 147.044876 20433.0 148.016922 3961.0 149.024384 158162.0 149.037872 5364.0 151.004059 27197.0 151.040054 102941.0 152.011719 38601.0 153.020889 3700.0 155.050171 6215.0 156.0065 4700.0 157.029968 3461.0 159.044724 27090.0 161.024887 21260.0 161.060822 3076.0 163.003769 6170.0 163.038925 5045.0 164.011459 13274.0 164.982956 53428.0 165.990906 133765.0 166.998734 520910.0 168.006577 17966.0 169.502701 3208.0 170.037537 5444.0 171.045563 37880.0 173.024796 5982.0 173.060715 15599.0 174.031967 20662.0 175.040222 48519.0 177.019485 17300.0 177.055847 4583.0 178.99884 23626.0 180.006714 14111.0 180.972961 48581.0 182.037552 3619.0 183.044968 32756.0 185.008865 6628.0 185.025818 5118.0 185.061737 4151.0 187.040619 11989.0 189.01973 12571.0 189.055801 16144.0 191.035172 5994.0 193.052414 3334.0 193.986145 18674.0 194.9935 143266.0 198.03244 3702.0 199.019165 6750.0 199.040161 163662.0 201.01947 18402.0 201.055878 20655.0 203.035187 45202.0 206.994705 5204.0 208.001572 62180.0 211.040298 12651.0 213.020279 12489.0 215.035522 14831.0 217.014313 3253.0 217.050385 25121.0 219.030807 7061.0 226.027618 3570.0 227.035385 89292.0 228.042221 4243.0 229.050034 5802.0 230.021149 11206.0 231.029419 44426.0 243.029907 65059.0 245.045898 60573.0 248.960861 14728.0 255.029388 23838.0 256.037018 3534.0 261.040039 3764.0 271.024933 88345.0 273.041107 23920.0 275.671692 3518.0 281.006683 4939.0 288.883972 17002.0 289.034393 6692.0 299.019836 99179.0 317.030273 2059790.0 434.534027 2902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124980 PEPMASS=319.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gossypetin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H INCHIAUX=YRRAGUMVDQQZIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124980 SCANS=22544 55.01828 42523.0 56.965141 2786.0 61.01096 3165.0 65.038971 20771.0 67.054657 12602.0 68.997437 77701.0 71.0131 14208.0 72.846161 3038.0 80.46611 2599.0 81.033783 16005.0 84.959801 38038.0 85.028419 10861.0 92.365677 3475.0 93.03334 22082.0 95.01297 11074.0 95.049049 35668.0 97.028549 5920.0 99.007637 6288.0 102.9702 3848.0 104.918617 2685.0 105.033089 4261.0 107.013077 4283.0 107.049057 17970.0 109.028397 12590.0 111.044037 5922.0 113.023109 16644.0 115.053963 16234.0 119.049026 4475.0 121.028214 70251.0 123.00724 24007.0 123.043968 64967.0 125.023148 37129.0 127.001869 11395.0 127.03849 4763.0 131.049057 5917.0 133.028641 6112.0 133.064697 10576.0 135.043945 12440.0 137.023285 275299.0 137.033813 13371.0 139.002655 23232.0 141.018158 11079.0 142.025742 11248.0 142.611145 2909.0 143.049164 17836.0 147.04393 45913.0 149.023376 22059.0 149.05925 5205.0 150.030228 3734.0 151.002762 5313.0 151.038666 4571.0 153.018158 74382.0 155.049683 3874.0 157.028641 5748.0 159.044266 4321.0 161.059662 21130.0 162.973465 4752.0 163.002731 4155.0 163.038681 13132.0 166.997818 4071.0 168.005478 3675.0 169.013 641078.0 171.028412 15298.0 171.043579 89017.0 175.038895 52414.0 179.03392 3294.0 180.983749 16134.0 181.013016 101466.0 182.021011 11244.0 185.007751 34947.0 187.0392 4848.0 189.054382 41511.0 191.396317 2939.0 193.049454 6993.0 195.028458 17339.0 199.038757 116734.0 203.032898 30058.0 207.028687 5063.0 207.065048 4618.0 209.008514 3491.0 210.014191 3540.0 211.022629 4961.0 216.041458 3168.0 217.049286 119071.0 219.028442 4532.0 221.043427 12949.0 223.022934 11206.0 227.033844 45725.0 231.027374 4344.0 235.059998 13802.0 240.986832 5235.0 244.035721 15120.0 245.044006 264369.0 249.038071 2966.0 255.027893 17115.0 258.938416 4188.0 262.046631 3901.0 263.054443 33585.0 272.030579 2941.0 273.038879 167226.0 273.072205 5936.0 290.041931 40857.0 291.049408 2952.0 295.953491 4312.0 301.033295 68344.0 319.044281 2410451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124981 PEPMASS=635.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gossypetin CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12 INCHI=InChI=1S/C15H10O8/c16-6-2-1-5(3-7(6)17)14-13(22)12(21)10-8(18)4-9(19)11(20)15(10)23-14/h1-4,16-20,22H INCHIAUX=YRRAGUMVDQQZIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124981 SCANS=22545 50.18718 2658.0 57.2682 2512.0 57.802399 2899.0 59.253288 2790.0 60.53241 3261.0 65.00322 2761.0 72.763611 2806.0 73.946342 3453.0 79.709824 2898.0 95.013649 3634.0 104.273369 3385.0 111.008537 30816.0 121.029793 6328.0 123.008904 6439.0 136.988297 4864.0 139.003311 67229.0 139.039841 4834.0 149.024536 6927.0 157.95903 3185.0 164.982666 3043.0 165.990799 5035.0 166.998581 34597.0 194.993118 6054.0 199.040604 11452.0 208.000717 5526.0 208.317017 13777.0 227.035675 3520.0 243.031311 3270.0 271.027435 3968.0 303.435852 4529.0 317.029785 212508.0 435.141327 3101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124982 PEPMASS=410.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-chlorophenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=RAKLCYFSECOGHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124982 SCANS=22546 63.116821 2493.0 63.532688 2150.0 92.399643 3032.0 112.852837 2776.0 126.011719 48845.0 128.050659 137575.0 130.065964 2691.0 131.036743 2707.0 142.06601 14150.0 142.264923 2657.0 144.045486 22598.0 146.06134 12217.0 156.045746 23885.0 157.053513 62471.0 158.061752 3791.0 172.040482 30737.0 174.056412 12977.0 176.035568 3385.0 184.040405 167626.0 185.047668 2391.0 199.088333 2569.0 201.102966 3401.0 215.081787 3168.0 215.119247 11197.0 223.438263 2530.0 225.103958 9866.0 225.696747 2507.0 229.135391 21109.0 243.114075 141643.0 243.142014 5637.0 257.13031 29816.0 259.109161 18046.0 283.108795 45005.0 410.127991 356004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124983 PEPMASS=412.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-chlorophenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=RAKLCYFSECOGHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124983 SCANS=22547 60.43491 2675.0 69.531464 2263.0 72.044746 44446.0 72.080704 5590.0 85.781998 2516.0 86.096626 46833.0 89.510567 2471.0 91.029449 2355.0 100.075638 161392.0 104.295677 2647.0 105.057587 3641.0 128.049255 3568.0 130.06517 40919.0 133.052338 19344.0 141.867584 2791.0 143.073013 9740.0 146.059738 5379.0 149.706528 3296.0 155.060318 35735.0 156.044205 6191.0 157.052078 4852.0 158.059952 47556.0 158.096359 44515.0 183.091385 3732.0 184.099411 51279.0 185.106552 4207.0 186.054581 16163.0 201.066635 3310.0 201.101654 12311.0 213.137314 5118.0 216.088242 35020.0 227.082397 8518.0 229.133209 5760.0 245.128082 138228.0 257.12793 154845.0 257.723389 3049.0 285.122833 427321.0 298.155182 3399.0 412.108582 4175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124984 PEPMASS=434.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-chlorophenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=RAKLCYFSECOGHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124984 SCANS=22548 53.468979 3111.0 58.565861 2245.0 80.373802 2516.0 92.732788 2721.0 137.492325 2719.0 142.245926 2774.0 210.72908 4520.0 359.642487 2693.0 363.051636 10311.0 416.115814 2801.0 434.123322 1816010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124985 PEPMASS=456.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-chlorophenyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=RAKLCYFSECOGHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124985 SCANS=22549 63.452911 2252.0 73.963699 3390.0 78.777779 2205.0 91.940712 2345.0 92.38929 2587.0 118.673378 2420.0 119.866753 2512.0 128.050873 15071.0 138.694183 2515.0 184.040817 10855.0 209.05307 2708.0 209.071655 6402.0 229.927155 2409.0 243.11467 10929.0 318.357697 2455.0 351.992279 2312.0 410.127991 33009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124986 PEPMASS=424.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H22ClN3O3/c24-18-9-3-4-10-19(18)25-21(28)15-27-20-11-5-2-8-16(20)17(14-22(27)29)23(30)26-12-6-1-7-13-26/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,25,28) INCHIAUX=URIDSVQRACSIAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124986 SCANS=22550 50.475731 2789.0 56.049938 3805.0 60.546902 2839.0 62.17815 3472.0 67.05471 4048.0 69.070267 169052.0 70.065483 12587.0 73.019493 3865.0 82.06543 4569.0 84.081047 54006.0 98.096497 279064.0 106.06517 12984.0 112.075661 486065.0 128.049133 40207.0 130.065094 70234.0 133.051819 13896.0 136.22963 3873.0 144.080948 5911.0 146.060516 14348.0 156.044098 27675.0 156.080383 3917.0 157.075394 5324.0 158.060028 147192.0 169.075912 69088.0 180.08046 4831.0 183.09169 6161.0 185.070618 5551.0 186.054932 179581.0 196.112671 3563.0 198.127075 4563.0 208.112534 6791.0 210.116638 3262.0 213.065506 29131.0 213.139236 7081.0 225.138519 106775.0 226.109787 5236.0 241.133194 51738.0 245.056641 3465.0 246.050537 4845.0 257.128082 505306.0 269.128082 614783.0 273.060364 5423.0 274.933289 3181.0 297.122894 1493251.0 301.055542 22220.0 310.154724 22307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124987 PEPMASS=446.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chlorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C23H22ClN3O3/c24-18-9-3-4-10-19(18)25-21(28)15-27-20-11-5-2-8-16(20)17(14-22(27)29)23(30)26-12-6-1-7-13-26/h2-5,8-11,14H,1,6-7,12-13,15H2,(H,25,28) INCHIAUX=URIDSVQRACSIAQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124987 SCANS=22551 51.180771 3269.0 69.824928 3025.0 72.294357 2697.0 78.394096 3118.0 92.394791 3395.0 92.400612 3622.0 138.010315 18062.0 158.060181 3515.0 186.053635 4337.0 206.036148 22652.0 210.710983 4451.0 220.710938 4632.0 257.130005 4504.0 297.121124 6796.0 317.125 3542.0 333.114288 5391.0 363.051117 7360.0 425.578674 15585.0 426.075317 13355.0 428.112946 5966.0 446.12384 5072976.0 464.13681 7297.0 469.318268 3290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124988 PEPMASS=503.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hypericin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 INCHI=InChI=1S/C30H16O8/c1-7-3-9(31)19-23-15(7)16-8(2)4-10(32)20-24(16)28-26-18(12(34)6-14(36)22(26)30(20)38)17-11(33)5-13(35)21(29(19)37)25(17)27(23)28/h3-6,31-36H,1-2H3 INCHIAUX=BTXNYTINYBABQR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124988 SCANS=22552 59.89447 2658.0 75.5401 2504.0 77.992332 2541.0 82.404419 2916.0 83.14267 2746.0 87.743317 2798.0 136.220581 3349.0 183.110428 2452.0 184.35463 2630.0 208.511108 4540.0 405.022217 4963.0 405.076416 62660.0 413.083069 6344.0 419.090302 5732.0 431.093567 48000.0 433.071594 60525.0 434.082062 3884.0 443.055206 10741.0 444.063019 17655.0 447.090698 3990.0 458.078979 22804.0 459.088531 61328.0 461.068237 28395.0 487.04718 35556.0 503.077423 1157379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124989 PEPMASS=348.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-2-benzyl-2-hydroisoquinoline-1,3,4-trione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=O)N(Cc1ccccc1)C(=O)C2=O INCHI=InChI=1S/C18H15NO5/c1-23-14-8-12-13(9-15(14)24-2)17(21)19(18(22)16(12)20)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3 INCHIAUX=MHEUQZFWTAJJSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124989 SCANS=22553 53.02697 2017.0 65.150513 2421.0 69.518639 2140.0 76.503548 2777.0 81.331093 2180.0 121.264557 2337.0 200.114563 2652.0 225.042648 3736.0 307.0495 2609.0 348.083862 261965.0 349.5336 2523.0 366.095001 3277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124990 PEPMASS=326.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,7-dimethoxy-2-benzyl-2-hydroisoquinoline-1,3,4-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C(=O)N(Cc1ccccc1)C(=O)C2=O INCHI=InChI=1S/C18H15NO5/c1-23-14-8-12-13(9-15(14)24-2)17(21)19(18(22)16(12)20)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3 INCHIAUX=MHEUQZFWTAJJSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124990 SCANS=22554 50.828091 2250.0 58.667542 2595.0 63.023781 3471.0 65.038963 91830.0 75.676727 3050.0 91.054352 3454540.0 95.456009 3180.0 117.419342 2550.0 140.409836 2888.0 149.023026 5779.0 154.026047 16908.0 165.054413 3632.0 186.519531 3001.0 193.049088 14485.0 204.972305 2850.0 205.036392 25727.0 220.06015 461156.0 248.054794 122592.0 266.064636 19963.0 270.926575 2758.0 298.106628 4240.0 326.101593 420870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124991 PEPMASS=609.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Neohesperidin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-QGFYHPQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124991 SCANS=22555 57.034 5516.0 59.01334 5801.0 59.108829 3371.0 59.232861 3550.0 63.02383 5284.0 65.002869 87618.0 66.754784 3820.0 71.013847 4884.0 74.276894 3464.0 80.026833 4902.0 83.013733 79659.0 95.013817 7351.0 98.103081 3558.0 104.305946 5885.0 107.013832 171751.0 108.021751 61811.0 111.008438 4363.0 123.008751 28645.0 124.016129 28387.0 125.024384 135174.0 132.021561 4034.0 133.029266 13243.0 134.037277 265703.0 135.04509 69230.0 136.016418 80128.0 137.023483 4159.0 147.699112 3364.0 149.06044 52178.0 150.033401 4672.0 151.003525 588131.0 152.011429 20822.0 153.020081 4151.0 155.050659 5163.0 158.037247 65170.0 160.016464 21130.0 161.024002 6834.0 164.011398 197142.0 165.019638 18055.0 169.013657 6582.0 171.045303 8407.0 172.052383 7495.0 173.0242 18308.0 173.060471 27865.0 174.032013 187569.0 175.003616 8044.0 175.039719 31536.0 176.047501 8972.0 177.019241 41185.0 185.024124 27064.0 187.039825 46241.0 188.047195 25419.0 191.071625 33546.0 193.014267 3729.0 196.001144 544944.0 197.060425 5716.0 198.032394 23990.0 199.039963 232643.0 200.012192 29732.0 200.047897 93326.0 201.019226 193697.0 202.026672 54585.0 203.032562 4283.0 211.040237 7013.0 213.055801 42349.0 214.026917 6346.0 214.06369 59446.0 215.034836 121593.0 215.070419 28603.0 216.042923 36936.0 217.049911 45026.0 218.057541 8551.0 224.04776 24316.0 225.05545 16475.0 227.034378 65347.0 229.050354 8484.0 230.057999 18210.0 233.08168 21769.0 239.034134 16973.0 239.071991 5871.0 240.042297 51341.0 241.050415 107997.0 242.05835 268798.0 243.031326 5587.0 244.038116 8037.0 257.045593 33468.0 257.082062 70989.0 258.052917 71298.0 259.061127 4915.0 267.030334 8148.0 268.036865 49986.0 269.04538 5367.0 283.059296 40580.0 284.034271 27028.0 285.039124 106793.0 286.047791 226718.0 299.05603 16908.0 300.059479 5162.0 301.071472 899603.0 311.023895 5269.0 325.073517 26312.0 329.031403 4458.0 343.081573 62433.0 353.719788 4035.0 403.103363 38368.0 427.488678 3604.0 445.113617 5869.0 447.13092 6813.0 473.070496 5051.0 489.138336 56996.0 573.962219 3846.0 609.182495 2639047.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124992 PEPMASS=611.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Neohesperidin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-QGFYHPQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124992 SCANS=22556 57.034 31424.0 67.018349 6207.0 69.033974 23831.0 71.0495 141577.0 73.028763 5991.0 75.044533 5001.0 81.033577 3181.0 83.0495 5335.0 85.028618 190221.0 87.044167 2819.0 92.380508 3197.0 111.043961 4519.0 114.775146 3402.0 117.033478 5772.0 121.028717 5842.0 123.044151 4721.0 125.022972 4269.0 127.038628 5099.0 129.054428 31724.0 135.044022 19104.0 137.059372 5824.0 145.02829 12624.0 147.06517 5437.0 149.05925 14089.0 151.039185 5531.0 151.075836 6162.0 153.018204 179577.0 163.038788 30001.0 165.01825 34118.0 171.028824 50191.0 175.038864 3435.0 177.018631 16127.0 177.05455 135040.0 179.033783 23336.0 183.028625 18757.0 191.033142 30443.0 193.089981 3104.0 195.028595 114018.0 201.05452 3577.0 203.033875 6617.0 207.029205 4703.0 217.049271 7067.0 219.028305 37816.0 231.028915 11417.0 237.039978 3204.0 245.044327 14683.0 257.880646 3370.0 258.051453 4436.0 261.039124 7121.0 263.054504 23473.0 281.066467 12531.0 286.046234 12596.0 287.050354 16303.0 288.052612 14583.0 301.070648 17950.0 302.07431 17272.0 302.197968 3248.0 303.085571 268364.0 315.086731 12409.0 327.08609 13670.0 345.096375 43944.0 369.096252 34767.0 395.111023 6068.0 399.109406 3692.0 411.108093 4513.0 413.124359 24857.0 429.118622 6323.0 431.134491 5400.0 447.127777 21108.0 449.140686 12826.0 465.135437 11633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124993 PEPMASS=633.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Neohesperidin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-QGFYHPQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124993 SCANS=22557 57.254318 2875.0 65.535004 2878.0 118.663811 3201.0 136.221863 4349.0 183.517258 3723.0 200.069855 2860.0 209.264481 8734.0 250.568649 2710.0 311.476898 2874.0 331.099854 66536.0 341.983032 2886.0 432.713867 3264.0 487.121948 17040.0 521.709045 3264.0 633.178223 1026916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124994 PEPMASS=645.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Neohesperidin CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27?,28+/m0/s1 INCHIAUX=ARGKVCXINMKCAZ-QGFYHPQASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124994 SCANS=22558 51.138931 2393.0 51.61924 2876.0 58.411739 2841.0 100.575783 2712.0 134.038086 3015.0 135.045547 2757.0 136.235214 3313.0 146.96138 5521.0 147.372574 2852.0 151.003876 13861.0 164.01088 3817.0 170.555222 3485.0 174.956696 3442.0 196.001266 15172.0 201.020935 4777.0 214.062866 4125.0 242.05806 6247.0 286.049225 4546.0 301.071838 22583.0 303.444855 4134.0 304.916321 4249.0 609.182373 166873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124995 PEPMASS=601.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-bromophenyl)phenylmethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-me thylindol-3-yl}acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37) INCHIAUX=SBWLIWHTLHBWQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124995 SCANS=22559 86.999489 17758.0 98.321457 4403.0 118.682762 5294.0 138.994339 203576.0 139.006226 9264.0 139.054993 6322.0 139.99794 8212.0 165.069778 1700699.0 166.077499 6785655.0 244.99559 7731684.0 246.992065 6711.0 312.076752 6349.0 601.084839 27785.0 814.112854 4130.0 823.985779 4594.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124996 PEPMASS=645.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(4-bromophenyl)phenylmethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-me thylindol-3-yl}acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37) INCHIAUX=SBWLIWHTLHBWQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124996 SCANS=22560 92.405563 4544.0 97.518387 3222.0 100.049156 3197.0 102.035027 25570.0 107.916763 3623.0 110.919189 5036.0 111.000717 42920.0 112.563568 3393.0 120.442902 3179.0 144.045197 19258.0 150.877487 3347.0 153.011551 18324.0 154.99054 48179.0 157.053009 56144.0 158.06076 578979.0 173.047699 4006.0 246.05513 7283.0 253.033478 4616.0 254.037476 67701.0 255.045151 188373.0 261.079926 14881.0 267.042969 4762.0 268.052734 52761.0 269.027496 10030.0 269.060791 192398.0 270.069305 25548.0 279.044342 7404.0 281.02475 4453.0 282.032562 418850.0 283.037079 4684.0 285.986267 92622.0 295.039612 13387.0 296.04895 86481.0 297.055786 438881.0 301.049988 5946.0 312.079437 295590.0 329.047943 13735.0 455.884888 3717.0 461.086853 52369.0 514.940918 4087.0 568.719666 3834.0 571.083618 4668.0 580.972107 14243.0 597.06543 12293.0 599.07428 1483830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124997 PEPMASS=623.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(4-bromophenyl)phenylmethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-me thylindol-3-yl}acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37) INCHIAUX=SBWLIWHTLHBWQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124997 SCANS=22561 92.394913 3871.0 137.431534 3727.0 138.993652 9309.0 140.991592 4084.0 165.069839 32777.0 166.077347 110038.0 166.871277 3583.0 167.081039 24409.0 228.432404 3729.0 237.584946 3914.0 244.995102 28880.0 246.993774 53174.0 247.99646 5489.0 537.007202 4072.0 623.069702 8446025.0 664.089539 4596.0 999.105347 6456.0 1200.89563 3840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124998 PEPMASS=599.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(4-bromophenyl)phenylmethyl]-2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-me thylindol-3-yl}acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(c1)c(CC(O)=NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 INCHI=InChI=1S/C32H26BrClN2O3/c1-20-27(19-30(37)35-31(21-6-4-3-5-7-21)22-8-12-24(33)13-9-22)28-18-26(39-2)16-17-29(28)36(20)32(38)23-10-14-25(34)15-11-23/h3-18,31H,19H2,1-2H3,(H,35,37) INCHIAUX=SBWLIWHTLHBWQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124998 SCANS=22562 90.132729 4212.0 92.403214 6564.0 95.937317 4125.0 102.03479 180953.0 102.042511 6893.0 111.000557 164014.0 118.689903 4809.0 131.03714 5348.0 142.02977 5327.0 142.065506 5481.0 144.045364 85410.0 145.052734 4610.0 146.02446 31233.0 153.011307 86590.0 154.976822 8698.0 154.990402 138080.0 157.053146 303822.0 158.060959 3217140.0 172.039963 16925.0 172.07666 30757.0 184.040009 18820.0 185.048065 25106.0 186.056564 18595.0 188.07103 5924.0 205.073959 8102.0 218.062561 6617.0 219.068771 5619.0 221.438232 5275.0 222.057114 4663.0 232.075821 9583.0 233.084885 5804.0 234.055649 6578.0 244.997086 7257.0 246.018555 4165.0 246.027206 5202.0 246.055038 67983.0 250.04921 10064.0 253.029373 53762.0 254.037582 367299.0 255.045486 867161.0 257.024933 17772.0 257.992401 6882.0 260.071167 29712.0 261.079498 88982.0 262.049866 5943.0 264.065796 22846.0 265.02887 17451.0 265.074768 9836.0 266.038177 25483.0 267.045135 9193.0 268.021454 11161.0 268.053192 271798.0 269.026611 97132.0 269.060791 1011166.0 270.068909 255610.0 271.038879 8291.0 272.048676 54669.0 276.104553 8224.0 278.038361 23464.0 279.046387 65363.0 280.016876 7663.0 281.023926 66152.0 282.032501 2166485.0 283.039917 26013.0 284.048401 25978.0 284.085175 36022.0 285.987 492475.0 294.034485 14103.0 294.068146 7909.0 295.040802 71262.0 296.048279 449523.0 297.055847 1734458.0 301.051514 68404.0 303.25943 5730.0 310.063538 10510.0 312.079498 2721591.0 329.045837 82804.0 353.069611 6524.0 354.077667 8830.0 356.070831 8519.0 397.99176 7387.0 563.097839 23522.0 571.078857 54991.0 581.060669 6369.0 584.051331 67793.0 597.059448 107529.0 599.074036 4328684.0 1207.631714 5032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010124999 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208435 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OCC2OC(OC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)44-28-24(38)22(36)19(33)16(43-28)8-40-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19+,21+,22+,23+,24-,27-,28?/m0/s1 INCHIAUX=LVAKTTFHRFASRZ-QDPRHGNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010124999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010124999 SCANS=22563 63.023449 7636.0 65.002777 18054.0 73.135071 3248.0 75.537003 3431.0 75.878349 4247.0 82.407661 5099.0 83.013351 4359.0 104.29985 3975.0 107.013901 24681.0 108.021843 6906.0 118.671654 4750.0 124.01738 3977.0 135.008636 6348.0 143.050049 5840.0 145.02951 6393.0 148.016937 7797.0 151.00351 71694.0 153.018814 3671.0 157.029205 4995.0 157.985565 3712.0 161.149216 4103.0 163.003693 20675.0 164.011734 4124.0 167.049957 4030.0 171.045135 7323.0 175.038803 5720.0 183.045029 29625.0 185.023849 6913.0 187.040558 17623.0 189.018753 5492.0 199.039886 107878.0 201.019241 13887.0 203.035034 13996.0 211.040375 16020.0 213.019089 3656.0 215.034592 40047.0 226.02652 20126.0 227.034882 133226.0 228.04248 4774.0 229.012589 4143.0 242.021301 71506.0 243.029678 700781.0 244.03772 47877.0 254.02243 36145.0 255.029846 509961.0 256.038513 8711.0 257.045349 87794.0 259.060852 9112.0 270.016663 100092.0 271.024719 1319328.0 272.03244 74363.0 285.039795 145770.0 286.047943 20187.0 287.05545 23718.0 299.019531 1059405.0 300.027313 760446.0 313.036957 5692.0 314.04303 205206.0 315.050964 1140458.0 378.944061 4407.0 544.868896 3992.0 623.161987 2118733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125000 PEPMASS=625.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208435 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OCC2OC(OC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)44-28-24(38)22(36)19(33)16(43-28)8-40-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19+,21+,22+,23+,24-,27-,28?/m0/s1 INCHIAUX=LVAKTTFHRFASRZ-QDPRHGNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125000 SCANS=22564 53.039089 6873.0 55.018341 8838.0 55.054699 5548.0 57.033981 92693.0 59.049641 5744.0 61.028801 33262.0 69.033813 62058.0 71.013077 5889.0 71.049492 562121.0 73.028763 21512.0 75.044289 26596.0 81.033707 27519.0 83.049362 34248.0 85.028587 751752.0 87.044121 15220.0 92.025726 21210.0 92.378418 4109.0 93.03347 26840.0 97.028351 60836.0 99.04409 6111.0 99.246269 3277.0 109.02845 21644.0 111.007462 4183.0 111.044113 14756.0 120.708527 3545.0 121.028183 21688.0 126.031021 15756.0 127.039017 30500.0 129.054459 146500.0 129.235001 4286.0 137.023514 6268.0 139.038391 40733.0 145.049637 33215.0 147.065323 35962.0 151.038712 31035.0 153.018082 231914.0 163.038437 4253.0 165.018097 30590.0 177.054337 6918.0 183.0289 6987.0 201.054337 22261.0 203.033173 7997.0 209.364151 12973.0 216.815247 3652.0 217.048691 16766.0 218.057648 6871.0 228.04155 41692.0 229.049072 101663.0 231.026581 4273.0 239.031784 4182.0 243.063766 5295.0 245.043991 28049.0 246.05162 60992.0 257.043976 131240.0 260.031372 13365.0 261.075317 17926.0 271.059326 8596.0 273.038788 68775.0 274.046692 194826.0 284.030975 18443.0 285.038696 231827.0 288.062714 14780.0 302.041565 714816.0 316.053589 4477.0 317.065002 3711228.0 329.062958 4087.0 359.072327 3753.0 479.117493 22676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125001 PEPMASS=647.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208435 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OCC2OC(OC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)44-28-24(38)22(36)19(33)16(43-28)8-40-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19+,21+,22+,23+,24-,27-,28?/m0/s1 INCHIAUX=LVAKTTFHRFASRZ-QDPRHGNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125001 SCANS=22565 57.033981 4263.0 62.052151 2848.0 71.049667 23465.0 75.04464 3964.0 85.028587 29162.0 92.380402 3315.0 159.319565 2975.0 331.099609 132412.0 331.142731 6116.0 338.038422 53154.0 339.049347 13848.0 418.53717 4538.0 501.09967 16015.0 647.157593 2567679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125002 PEPMASS=659.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208435 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OCC2OC(OC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O INCHI=InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)44-28-24(38)22(36)19(33)16(43-28)8-40-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16-,18-,19+,21+,22+,23+,24-,27-,28?/m0/s1 INCHIAUX=LVAKTTFHRFASRZ-QDPRHGNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125002 SCANS=22566 51.669941 2654.0 54.471069 2915.0 62.631699 2674.0 63.960621 2872.0 77.809174 3302.0 81.386841 2635.0 88.097343 3664.0 88.401573 2837.0 111.391899 3515.0 130.714279 2812.0 192.525253 2803.0 228.390396 3710.0 243.030106 10436.0 263.768463 2842.0 271.024689 13926.0 299.019531 17974.0 300.026611 13537.0 314.042236 4162.0 315.050079 10757.0 373.23349 2942.0 418.851196 2907.0 623.161133 49973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125003 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-ISOLEUCINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=AGPKZVBTJJNPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125003 SCANS=22567 58.591011 15810.0 61.845951 17116.0 66.729424 20517.0 69.070351 783473.0 73.938004 29520.0 86.096741 4545255.0 90.903908 77378.0 92.358261 21404.0 99.002769 28483.0 99.834793 20099.0 122.019463 93521.0 132.046967 20190.0 132.10202 75163.0 173.061157 21891.0 213.839172 20770.0 252.621063 20574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125004 PEPMASS=408.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20ClN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=SFZFYNRNHREGAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125004 SCANS=22568 60.545818 3668.0 61.116859 2725.0 74.407623 2652.0 102.321777 2661.0 104.298866 2993.0 110.041397 23150.0 111.044968 4364.0 126.011787 73022.0 126.02137 3963.0 128.050827 322621.0 129.054184 49170.0 130.057632 11882.0 136.228012 2697.0 142.066147 20143.0 144.045975 32772.0 146.061569 23732.0 156.045639 50489.0 157.05365 128040.0 158.057709 23497.0 159.059967 5041.0 167.061935 3911.0 169.077286 5927.0 172.040848 69790.0 173.044586 13676.0 174.056946 22477.0 175.060516 4482.0 176.0354 5153.0 183.09285 19992.0 184.040817 276285.0 185.044678 58748.0 186.047043 30923.0 197.109604 3781.0 211.125336 14217.0 212.035217 3550.0 212.109573 3514.0 213.103653 26551.0 223.088791 13097.0 225.104202 4317.0 227.119614 37133.0 227.143494 4248.0 228.123581 3169.0 241.098846 207186.0 242.138977 13258.0 243.141159 5898.0 255.114258 50070.0 256.11795 42566.0 257.093658 37254.0 257.121033 40511.0 270.134613 6483.0 271.137512 15023.0 273.118561 3820.0 281.094116 68626.0 296.112335 17074.0 297.117737 23958.0 408.112854 512737.0 408.165283 258857.0 813.47345 2722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125005 PEPMASS=410.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20ClN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=SFZFYNRNHREGAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125005 SCANS=22569 70.065666 19866.0 82.065407 20558.0 82.406548 2653.0 83.59079 2740.0 84.081078 176879.0 96.044479 20080.0 98.06015 226307.0 98.096451 5463.0 112.075706 6629.0 114.055077 4254.0 128.049408 18655.0 130.064987 28979.0 133.051971 5275.0 136.748901 2935.0 144.862381 3733.0 146.060089 5292.0 156.044266 16483.0 156.080719 4220.0 158.060181 67472.0 160.075333 15306.0 169.075729 32317.0 183.091461 3803.0 184.112778 2808.0 185.071564 4658.0 186.055023 142700.0 187.058487 2873.0 188.072739 3380.0 194.096893 2976.0 196.098251 3306.0 199.123291 4729.0 211.122833 50123.0 213.065826 30302.0 227.117279 29692.0 243.112762 307611.0 253.937454 3078.0 255.112671 586593.0 258.132294 11332.0 259.107178 5153.0 259.134857 3937.0 269.128174 5358.0 270.131287 16341.0 271.134918 22599.0 283.107574 848403.0 296.139709 21591.0 296.173492 3145.0 298.126495 17862.0 299.097931 6325.0 299.132172 36443.0 567.845703 2880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125006 PEPMASS=432.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20ClN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=SFZFYNRNHREGAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125006 SCANS=22570 66.737663 2515.0 69.07058 2657.0 70.269653 2505.0 82.393929 2675.0 94.574387 2770.0 114.170937 2449.0 115.5364 2649.0 139.045761 2582.0 233.002579 3052.0 297.33847 2664.0 319.10434 2653.0 359.863739 2915.0 414.094788 4235.0 432.107666 2213997.0 432.15921 106167.0 473.135559 6195.0 772.245667 3164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125007 PEPMASS=454.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chlorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20ClN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=SFZFYNRNHREGAY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125007 SCANS=22571 66.924599 2616.0 69.476723 2136.0 72.054497 2353.0 82.404892 3138.0 92.382538 2962.0 107.076439 2290.0 112.986031 3612.0 118.660149 2535.0 128.05072 5748.0 138.588699 2339.0 184.041016 10396.0 240.652008 2578.0 241.099579 3343.0 257.094391 5805.0 339.951385 2460.0 408.108337 24808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125008 PEPMASS=411.987 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(Br)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11BrFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-9-3-2-7(15)4-8(9)16/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=ONULIJKIOVFEGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125008 SCANS=22572 66.745277 3947.0 73.955757 3498.0 77.721901 2987.0 82.40126 4138.0 84.985741 13387.0 106.040253 5514.0 107.023537 4622.0 108.055573 5860.0 108.063957 3174.0 110.034477 4414.0 112.944427 3146.0 122.039719 12296.0 123.04789 26542.0 124.050339 5168.0 126.636963 3195.0 133.050735 5016.0 134.034378 4875.0 137.045639 70053.0 139.991211 34373.0 149.045624 102718.0 150.053558 111506.0 150.996307 27032.0 151.043793 35330.0 151.061325 273748.0 152.027496 13453.0 153.022568 14447.0 154.006805 6396.0 157.975357 4170.0 161.045624 15731.0 162.053391 67921.0 163.061234 104006.0 168.022385 62628.0 170.038376 16100.0 177.022476 7459.0 179.055649 4799.0 181.017639 1057250.0 182.024994 18017.0 183.033478 13505.0 186.03331 7418.0 195.03334 2954272.0 201.965988 68731.0 212.958832 3970.0 213.043686 33131.0 222.043961 20053.0 223.028122 3196362.0 223.890427 3360.0 236.060349 37627.0 354.248749 3245.0 393.977905 7996.0 411.986481 200364.0 475.159576 3285.0 578.796509 3597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125009 PEPMASS=409.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(Br)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11BrFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-9-3-2-7(15)4-8(9)16/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=ONULIJKIOVFEGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125009 SCANS=22573 57.9753 32854.0 59.86433 2706.0 63.872391 2379.0 65.014214 3258.0 65.998299 3008.0 66.75132 2918.0 78.918663 174821.0 78.94471 2424.0 79.029846 24345.0 85.953499 3216.0 92.025208 4966.0 106.041328 5625.0 122.036247 12439.0 122.990173 4755.0 134.023361 21544.0 135.031082 3956.0 137.046692 5535.0 138.013062 88578.0 147.031662 15391.0 149.046722 138626.0 152.028793 10499.0 160.038895 4173.0 164.034073 19602.0 164.057297 3364.0 165.041702 121810.0 165.05722 5965.0 165.996002 4495.0 171.138626 2758.0 179.003052 113480.0 180.010971 425633.0 181.018738 472145.0 193.018509 25701.0 195.03421 41653.0 195.939362 25444.0 204.912399 3574.0 215.491364 2616.0 221.013672 29532.0 226.939285 4354.0 259.919739 23634.0 268.0849 3240.0 300.959839 25107.0 315.982849 27194.0 327.985016 5908.0 330.000214 36600.0 335.990692 52582.0 346.9599 3778.0 389.966736 330503.0 409.972565 53287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125010 PEPMASS=433.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(O)=Nc2ccc(Br)cc2F)nc2c(O)ncnc21 INCHI=InChI=1S/C14H11BrFN5O2S/c1-21-12-11(13(23)18-6-17-12)20-14(21)24-5-10(22)19-9-3-2-7(15)4-8(9)16/h2-4,6H,5H2,1H3,(H,19,22)(H,17,18,23) INCHIAUX=ONULIJKIOVFEGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125010 SCANS=22574 51.769661 2262.0 92.386993 2855.0 109.044907 2844.0 151.061844 3875.0 152.768417 2596.0 181.017746 5120.0 195.033417 15746.0 204.007233 23953.0 224.378098 2593.0 234.021347 2781.0 433.45993 24346.0 433.968384 1881357.0 434.456482 5080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125011 PEPMASS=410.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20FN3O4/c23-17-6-2-3-7-18(17)24-20(27)14-26-19-8-4-1-5-15(19)16(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=QCRBEAAJCUATDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125011 SCANS=22575 66.745689 3329.0 70.029198 59841.0 88.11953 2523.0 98.059822 4214.0 100.075737 132325.0 103.079407 2546.0 105.056992 3589.0 109.370682 2704.0 114.054993 208905.0 126.922897 2833.0 128.04895 5235.0 130.065247 24701.0 133.052048 24610.0 149.513641 2667.0 156.044174 27129.0 156.080856 18507.0 157.051971 3927.0 157.972687 3068.0 158.060104 41764.0 171.091675 3208.0 179.074387 2952.0 182.08313 3436.0 183.090775 5911.0 186.054779 81022.0 199.086609 20108.0 215.115692 6213.0 227.117859 26761.0 243.112976 17243.0 259.107513 350791.0 271.107483 500492.0 289.116272 5797.0 299.102295 767201.0 312.132996 22420.0 364.062134 2582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125012 PEPMASS=432.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20FN3O4/c23-17-6-2-3-7-18(17)24-20(27)14-26-19-8-4-1-5-15(19)16(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=QCRBEAAJCUATDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125012 SCANS=22576 60.895 2562.0 64.498421 3108.0 67.203468 2765.0 70.029007 4548.0 84.954903 2601.0 100.075737 19802.0 114.054657 20968.0 136.209457 2670.0 157.977097 3484.0 158.059479 2870.0 160.557663 2508.0 186.054672 6285.0 220.025391 3143.0 234.043503 19296.0 250.037216 3474.0 252.053101 5356.0 259.107758 40360.0 260.111694 2875.0 269.441681 2587.0 271.107666 64926.0 272.109985 14139.0 272.291168 2708.0 299.099915 3633.0 301.085938 11353.0 315.945068 2854.0 319.09671 5167.0 320.096405 2967.0 333.074432 2810.0 347.088348 14207.0 351.082733 3363.0 374.148529 9485.0 411.132538 75354.0 411.634766 76645.0 412.137146 5827.0 414.123901 5633.0 420.138275 49991.0 420.639648 41155.0 421.141571 12633.0 431.64566 24311.0 432.132812 2465100.0 473.157288 14252.0 724.183044 3072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125013 PEPMASS=408.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20FN3O4/c23-17-6-2-3-7-18(17)24-20(27)14-26-19-8-4-1-5-15(19)16(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=QCRBEAAJCUATDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125013 SCANS=22577 59.013371 3310.0 71.013519 3879.0 82.41217 3519.0 86.061157 39982.0 92.050751 23843.0 110.033203 3592.0 110.04126 86510.0 116.050659 12009.0 128.050781 175741.0 130.066345 65204.0 132.081787 2785.0 142.066025 28444.0 144.045761 119962.0 146.061157 63457.0 156.04567 65223.0 156.082458 27247.0 157.040421 4134.0 157.053421 73457.0 157.993881 3085.0 158.024536 6117.0 158.06131 141013.0 160.076004 5308.0 167.06131 2835.0 168.04483 15254.0 172.040619 67454.0 174.056335 33628.0 176.006714 2592.0 176.03479 3986.0 176.070831 4435.0 183.032043 4506.0 184.040558 325879.0 185.04776 12832.0 186.055893 11736.0 188.034348 4116.0 199.087692 3077.0 202.05159 25754.0 211.24115 3695.0 215.082031 11220.0 229.098572 42772.0 243.113495 12721.0 245.091965 6518.0 247.087906 5485.0 257.093201 167415.0 271.109161 201465.0 273.061798 3606.0 273.089111 53188.0 279.113403 5713.0 297.088745 118373.0 305.092346 3293.0 315.098358 4917.0 317.934662 3021.0 360.132172 10918.0 388.131073 87808.0 408.137787 707217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125014 PEPMASS=444.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-fluorophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCOCC1 INCHI=InChI=1S/C22H20FN3O4/c23-17-6-2-3-7-18(17)24-20(27)14-26-19-8-4-1-5-15(19)16(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=QCRBEAAJCUATDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125014 SCANS=22578 51.63813 2262.0 78.477791 2306.0 79.995552 2370.0 104.305649 2876.0 137.657669 2279.0 138.551636 2146.0 163.965591 2326.0 183.913284 4243.0 184.04039 3846.0 184.325058 2257.0 229.062851 2447.0 251.304291 2350.0 347.882355 3577.0 408.143799 13573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125015 PEPMASS=454.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C27H22FN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=KPZCEJNDSZJQTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125015 SCANS=22579 55.169231 2767.0 73.051033 2570.0 75.285912 2610.0 83.82579 2534.0 92.393547 3877.0 102.320229 2498.0 110.041077 43123.0 112.985313 3435.0 115.055092 3645.0 116.041992 3325.0 116.050613 43006.0 126.599083 2531.0 128.050674 105725.0 128.061356 4548.0 130.066238 48796.0 132.045746 4806.0 132.081375 3577.0 140.050522 4288.0 142.06633 54015.0 142.303314 2754.0 144.045486 99424.0 146.061188 17120.0 155.039429 2531.0 156.045685 25183.0 157.053238 26227.0 158.061249 168553.0 158.076096 6139.0 167.062408 3346.0 168.045731 31020.0 169.077927 3682.0 172.040375 33286.0 174.055832 10587.0 176.034973 4404.0 184.040543 109913.0 185.047409 2700.0 186.056229 187444.0 208.107788 13550.0 208.130356 5144.0 212.035004 6125.0 215.515762 3267.0 269.109528 10859.0 271.123688 11655.0 275.120056 17699.0 285.102448 3729.0 299.121033 5311.0 303.114166 88389.0 315.113281 5634.0 317.130005 103224.0 319.10968 22713.0 343.109314 60495.0 411.146515 3217.0 454.157715 383357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125016 PEPMASS=456.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C27H22FN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=KPZCEJNDSZJQTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125016 SCANS=22580 62.322701 2663.0 82.323357 3282.0 105.069893 15782.0 115.054077 12751.0 117.05687 3865.0 117.069771 31421.0 128.049469 14832.0 130.065079 228740.0 130.07608 7291.0 132.080719 306880.0 133.000778 3164.0 133.051941 11627.0 135.856964 2576.0 142.065338 16383.0 146.060272 31115.0 146.096481 83035.0 156.04451 11236.0 158.060013 261148.0 160.075562 244225.0 161.046356 2984.0 169.076797 4719.0 186.054749 84170.0 199.049988 11660.0 207.309982 3034.0 212.056931 2946.0 246.127274 2802.0 256.103607 3569.0 261.139374 5683.0 271.122559 11000.0 273.138123 13091.0 289.132843 21347.0 305.127991 112147.0 308.733307 2896.0 317.127869 90942.0 345.122894 559133.0 373.582489 3109.0 436.564148 3226.0 448.848114 2913.0 456.168335 4220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125017 PEPMASS=500.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C27H22FN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=KPZCEJNDSZJQTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125017 SCANS=22581 73.963928 3015.0 104.438347 2890.0 130.321274 2243.0 136.226776 3561.0 158.061157 11436.0 184.040298 3952.0 186.056427 3455.0 303.114136 2854.0 454.158295 31583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125018 PEPMASS=478.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C27H22FN3O3/c28-20-9-11-21(12-10-20)29-25(32)17-31-24-8-4-3-7-22(24)23(15-26(31)33)27(34)30-14-13-18-5-1-2-6-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=KPZCEJNDSZJQTD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125018 SCANS=22582 58.965519 2409.0 84.32869 2801.0 106.017418 2487.0 163.720795 2709.0 209.947311 4413.0 347.079224 93754.0 478.153168 1230855.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125019 PEPMASS=183.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Methyl 2,4,6-trihydroxybenzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(O)cc(O)cc1O INCHI=InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3 INCHIAUX=AQDIJIAUYXOCGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125019 SCANS=22583 59.330372 2085.0 63.02367 100926.0 65.002907 30220.0 68.06459 2033.0 68.995499 325257.0 83.013763 50491.0 85.510429 2307.0 92.401176 2379.0 107.013908 100558.0 112.985657 439545.0 150.182114 2249.0 151.003632 147685.0 154.950607 2497.0 169.014084 68541.0 182.989197 9089.0 183.029587 3768.0 185.450043 2514.0 209.219589 2260.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125020 PEPMASS=185.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Methyl 2,4,6-trihydroxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1c(O)cc(O)cc1O INCHI=InChI=1S/C8H8O5/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3,9-11H,1H3 INCHIAUX=AQDIJIAUYXOCGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125020 SCANS=22584 53.38913 2205.0 55.00037 2662.0 58.94326 4137.0 65.085114 1884.0 66.747124 3395.0 67.018257 187160.0 68.99752 34333.0 69.03389 14833.0 69.517853 2737.0 72.106956 2532.0 73.236237 2353.0 74.937897 10393.0 75.945763 2804.0 79.018356 3824.0 81.033791 19626.0 83.013107 5043.0 84.959923 150857.0 92.387299 2351.0 97.02861 17110.0 98.961227 4940.0 101.949944 16245.0 102.970398 23871.0 104.293404 2855.0 111.007347 5781.0 113.963448 2682.0 114.956284 61699.0 115.96418 37414.0 116.971893 86039.0 117.979591 18612.0 119.960327 10022.0 120.980331 2787.0 125.023308 26905.0 125.986397 10048.0 127.014389 2605.0 127.039177 14317.0 129.018356 12472.0 132.966766 42590.0 133.974518 11857.0 135.006805 3468.0 136.221466 3315.0 137.970718 3841.0 139.988678 4528.0 143.99678 17459.0 148.961868 10511.0 153.018219 1420061.0 155.982529 3108.0 156.990936 3039.0 161.97023 20055.0 162.007187 9819.0 171.028732 1186796.0 185.044312 129856.0 185.115662 5518.0 185.514038 2828.0 186.623184 2843.0 238.073013 2863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125021 PEPMASS=273.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Manool CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(O)CCC1C(=C)CCC2C(C)(C)CCCC12C INCHI=InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m0/s1 INCHIAUX=CECREIRZLPLYDM-QGZVKYPTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125021 SCANS=22585 55.05471 43493.0 57.070332 19334.0 59.95533 2613.0 60.142509 2703.0 67.054573 78584.0 68.583878 2473.0 69.070229 203342.0 79.054443 44360.0 81.070107 194142.0 82.402283 2698.0 83.08567 42748.0 91.054222 28648.0 93.063332 4704.0 93.069962 133240.0 94.750671 2336.0 95.085602 200639.0 97.100998 21850.0 105.069862 50423.0 107.085426 199505.0 109.101112 123843.0 111.116966 18416.0 119.085312 50511.0 121.101059 115882.0 123.11676 42711.0 133.100998 38680.0 135.116714 73669.0 136.221466 2575.0 137.132416 15586.0 147.116699 36255.0 149.132401 145287.0 151.147491 3050.0 161.131973 26828.0 163.147949 326089.0 165.163696 2851.0 175.147964 25023.0 177.163254 39263.0 189.163452 23647.0 191.178894 38819.0 203.179459 35967.0 217.194794 35573.0 231.21051 4036.0 264.940674 2797.0 273.167877 39321.0 273.25708 274887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125022 PEPMASS=502.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 INCHIAUX=XUCIJNAGGSZNQT-SWRVSKMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125022 SCANS=22586 55.48735 2277.0 57.03421 3454.0 58.00552 10943.0 58.817982 2331.0 59.013329 63979.0 66.756973 2838.0 69.034027 10580.0 71.013451 154088.0 72.992798 18002.0 73.028961 19288.0 82.415802 2717.0 83.013557 14530.0 85.029221 39586.0 87.008461 10317.0 89.0242 79859.0 95.013496 6002.0 97.029297 13041.0 99.008583 5989.0 101.024307 74932.0 104.307533 2945.0 111.008537 2866.0 113.024338 42554.0 118.682793 2990.0 119.034637 43437.0 125.024208 45968.0 131.037079 5040.0 136.237274 3754.0 143.034943 15265.0 149.045578 4165.0 161.045868 25324.0 174.795258 2481.0 179.055801 36166.0 211.429291 4906.0 221.06662 27392.0 245.593536 2474.0 263.076355 19927.0 299.434479 3041.0 323.098419 230735.0 421.487396 2931.0 456.1521 57771.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125023 PEPMASS=480.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 INCHIAUX=XUCIJNAGGSZNQT-SWRVSKMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125023 SCANS=22587 53.595249 2671.0 61.028851 3324.0 69.033943 6319.0 76.162247 2662.0 85.028587 22309.0 88.446037 3107.0 97.028236 5544.0 104.296448 2795.0 185.041534 3543.0 203.052414 4536.0 210.555679 3729.0 279.598114 3329.0 301.088287 3812.0 329.084015 7238.0 347.094238 56131.0 363.090912 4186.0 374.105927 21438.0 480.146637 3724441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125024 PEPMASS=456.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 INCHIAUX=XUCIJNAGGSZNQT-SWRVSKMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125024 SCANS=22588 55.018372 6256.0 57.034012 12659.0 58.005562 47979.0 59.009811 6534.0 59.013309 252756.0 69.034157 42480.0 71.013428 593860.0 72.992653 65305.0 73.029053 81568.0 75.008263 3703.0 81.034126 14982.0 83.013557 42486.0 85.029152 181198.0 85.03511 6265.0 87.008377 52841.0 89.024101 361830.0 95.01358 49187.0 97.029266 56869.0 99.008476 37308.0 101.024193 327184.0 104.307793 4447.0 111.008347 20285.0 113.024147 189660.0 119.034622 199538.0 121.029297 3465.0 125.023972 169691.0 131.035828 55160.0 139.039444 5512.0 143.034409 70048.0 149.044968 22134.0 159.029114 4208.0 160.271759 3275.0 161.045181 137186.0 163.779083 3295.0 167.034897 3726.0 171.345718 3446.0 175.039673 3703.0 179.055801 139119.0 188.056656 17622.0 189.056122 3783.0 197.823059 3019.0 203.055466 3615.0 208.13089 17950.0 221.066269 142092.0 233.067245 6570.0 235.370712 3069.0 245.066254 27305.0 263.07724 80426.0 323.098175 331053.0 452.341644 3263.0 456.149048 22923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125025 PEPMASS=475.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=amygdalin CollisionEnergy:205060 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1 INCHI=InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 INCHIAUX=XUCIJNAGGSZNQT-SWRVSKMJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125025 SCANS=22589 69.033852 50078.0 71.049316 4061.0 73.02845 11309.0 75.657387 2533.0 81.033684 19332.0 85.028557 280967.0 87.044083 3657.0 91.039169 17997.0 93.146347 2879.0 97.028442 74770.0 99.043732 14257.0 103.038643 2700.0 107.048973 3597.0 109.028297 23492.0 118.667221 3037.0 127.038803 69130.0 145.049377 152873.0 158.059021 3473.0 163.05986 65429.0 163.074509 4843.0 185.418808 3228.0 253.760468 3184.0 264.505157 2501.0 287.114136 2978.0 296.111115 5481.0 312.99765 2624.0 325.111115 17465.0 444.263977 3510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125026 PEPMASS=545.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gossypolone CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C2=C(C)C(=O)c3c(c(C=O)c(O)c(O)c3C(C)C)C2=O)C(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O INCHI=InChI=1S/C30H26O10/c1-9(2)15-21-19(13(7-31)25(35)29(15)39)27(37)17(11(5)23(21)33)18-12(6)24(34)22-16(10(3)4)30(40)26(36)14(8-32)20(22)28(18)38/h7-10,35-36,39-40H,1-6H3 INCHIAUX=YSPBCFMMSKAENM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125026 SCANS=22590 60.37645 2956.0 61.39793 3553.0 65.053093 3165.0 78.313393 2874.0 82.399872 3223.0 83.555557 3512.0 102.907066 2997.0 125.581879 3027.0 126.740593 3363.0 149.060425 3754.0 151.076355 19471.0 172.538651 3204.0 173.059509 3011.0 174.031937 16205.0 177.053162 4567.0 179.071381 21828.0 187.040131 4464.0 188.047302 7217.0 201.055756 12858.0 202.0271 16926.0 203.034836 83308.0 204.043137 6411.0 208.959122 13971.0 212.047729 3628.0 215.03479 25842.0 215.071564 6437.0 217.014496 2901.0 225.056778 5404.0 227.071259 12744.0 228.043304 23814.0 229.0504 100317.0 229.087296 3193.0 230.022018 40001.0 230.057999 21471.0 231.066422 11938.0 241.048477 5718.0 243.029404 5518.0 243.066574 57163.0 244.073456 16053.0 245.081985 83409.0 250.062073 4163.0 257.045654 40950.0 258.053314 18916.0 269.078796 3869.0 271.061371 22491.0 272.068481 27718.0 273.076996 59225.0 279.066132 3602.0 293.079651 3531.0 321.078186 5147.0 341.081116 12771.0 343.059052 5502.0 343.099213 6010.0 344.030701 3772.0 355.057404 3669.0 356.069946 6330.0 357.077271 14405.0 358.046783 4440.0 359.05365 4429.0 368.066742 5184.0 369.075562 21859.0 371.052551 7439.0 371.097961 11692.0 372.063568 13189.0 373.027954 4232.0 373.109009 5924.0 385.068115 22968.0 385.115356 12742.0 386.08255 4768.0 387.088501 26594.0 395.047668 4626.0 396.060181 7243.0 397.069641 15526.0 397.115906 13559.0 398.040466 15957.0 399.08963 14984.0 400.051666 5786.0 400.100159 7256.0 401.110229 9378.0 411.086029 5010.0 413.066193 39868.0 413.112091 16851.0 414.073853 18687.0 415.076385 39456.0 417.098602 5543.0 423.089447 14646.0 425.054535 4795.0 425.10968 4926.0 426.073578 6080.0 427.08432 17878.0 428.0896 16534.0 429.098389 17064.0 431.077393 6838.0 438.112335 5301.0 439.118713 16894.0 440.089966 4039.0 441.105804 79695.0 443.11319 20959.0 451.086456 3539.0 453.09137 9008.0 455.06604 7916.0 455.114594 16634.0 456.083618 3825.0 457.127228 18650.0 459.073853 13699.0 467.112427 6448.0 469.101135 30003.0 471.142853 21199.0 473.158539 10881.0 483.122467 5674.0 484.079468 4939.0 497.087738 12896.0 499.140717 49498.0 501.157959 42272.0 502.091614 6687.0 515.099243 4975.0 517.150818 43433.0 527.134827 368100.0 530.117432 4830.0 545.145691 2121010.0 546.14978 4587.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125027 PEPMASS=547.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gossypolone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C2=C(C)C(=O)c3c(c(C=O)c(O)c(O)c3C(C)C)C2=O)C(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O INCHI=InChI=1S/C30H26O10/c1-9(2)15-21-19(13(7-31)25(35)29(15)39)27(37)17(11(5)23(21)33)18-12(6)24(34)22-16(10(3)4)30(40)26(36)14(8-32)20(22)28(18)38/h7-10,35-36,39-40H,1-6H3 INCHIAUX=YSPBCFMMSKAENM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125027 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125027 SCANS=22591 53.524731 2971.0 66.551666 2817.0 73.651337 2499.0 74.651627 2540.0 82.195961 3238.0 82.391571 3273.0 83.047897 2923.0 104.274757 3134.0 118.645943 3388.0 145.064651 4145.0 199.076431 3320.0 201.055099 4896.0 217.049194 12758.0 227.070099 5966.0 229.0495 14257.0 230.057343 6435.0 255.064896 11183.0 258.05188 5302.0 259.05899 3942.0 267.066193 3858.0 273.075531 4726.0 297.075409 3218.0 313.12384 2922.0 351.102478 4549.0 354.090424 4251.0 355.09671 4649.0 360.625092 3043.0 369.114441 4438.0 379.096741 13340.0 382.083374 6090.0 385.108704 4397.0 386.074677 3355.0 394.12204 4465.0 397.107422 12169.0 401.063202 3374.0 407.090637 13456.0 408.099609 4329.0 410.079224 12365.0 411.085785 12140.0 413.101532 3753.0 415.119232 3628.0 421.060974 3820.0 422.11554 4426.0 423.123474 4442.0 425.102631 39254.0 428.090027 5095.0 429.09729 4210.0 435.08551 19042.0 438.070862 9826.0 439.076538 10926.0 443.114807 11955.0 449.106445 3847.0 450.110809 5304.0 451.117249 5968.0 453.098206 47697.0 456.090271 3509.0 463.082092 4519.0 467.112549 12323.0 468.119598 6592.0 469.128418 12177.0 471.108917 40334.0 479.109802 3734.0 481.090118 31003.0 484.07901 4994.0 493.119476 3538.0 495.106262 4086.0 496.112335 4604.0 497.122131 13943.0 499.10199 73865.0 501.159454 9664.0 511.137085 56060.0 513.118835 5651.0 514.125244 33519.0 529.148743 808586.0 547.157959 29165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125028 PEPMASS=225.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Phenylcinnamic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(=Cc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+ INCHIAUX=BIDDLDNGQCUOJQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125028 SCANS=22592 56.965099 3953.0 61.581032 2573.0 66.356789 2488.0 72.995453 2509.0 101.949837 87786.0 103.054138 2699.0 104.275772 2844.0 104.799782 2275.0 119.96048 42490.0 124.967972 3259.0 137.970993 24852.0 142.976349 5819.0 155.98291 2690.0 156.080521 2866.0 156.975708 5688.0 160.986862 46582.0 166.065262 48366.0 167.072952 10566.0 177.070084 16804.0 178.077713 677109.0 178.9561 5413.0 178.997375 12313.0 179.085495 1987862.0 182.083664 14163.0 183.09169 46469.0 184.001907 4735.0 196.361938 2281.0 197.095871 32015.0 201.972855 4755.0 202.013428 3306.0 207.080292 252299.0 220.111969 93059.0 225.090897 45112.0 225.13829 75519.0 225.194321 4646.0 300.562683 2582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125029 PEPMASS=223.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-Phenylcinnamic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(=Cc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+ INCHIAUX=BIDDLDNGQCUOJQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125029 SCANS=22593 51.74205 2022.0 64.338783 2180.0 68.041397 2384.0 69.017052 1881.0 82.398262 3022.0 92.380577 3988.0 101.039543 24787.0 107.76944 2090.0 165.436768 1996.0 179.086639 328911.0 185.396255 2191.0 195.081863 2638.0 210.2155 3309.0 223.076462 145620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125030 PEPMASS=207.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-Phenylcinnamic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(=Cc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+ INCHIAUX=BIDDLDNGQCUOJQ-SDNWHVSQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125030 SCANS=22594 61.82019 2572.0 68.157753 2421.0 82.390587 3877.0 92.369324 3254.0 104.276863 3217.0 115.963997 15461.0 153.069809 5763.0 169.065704 3249.0 176.061371 17680.0 177.069916 61809.0 178.077667 2344243.0 179.085403 2178098.0 197.096039 43498.0 205.076904 3775.0 207.07991 50096.0 220.042511 2656.0 220.111923 127070.0 220.136185 5148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125031 PEPMASS=261.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=IPTG CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)SC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 INCHIAUX=BPHPUYQFMNQIOC-NXRLNHOXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125031 SCANS=22595 54.147671 2474.0 59.42308 2812.0 79.125008 3204.0 81.596893 2696.0 84.959633 3371.0 92.387497 3758.0 103.411629 2711.0 123.135963 2818.0 175.692551 3018.0 175.743576 3097.0 206.952148 3092.0 222.970505 3082.0 237.909058 4618.0 261.076721 5279810.0 272.70694 3601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125032 PEPMASS=283.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=IPTG CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)SC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 INCHIAUX=BPHPUYQFMNQIOC-NXRLNHOXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125032 SCANS=22596 59.013378 8547.0 70.395859 2181.0 71.013451 23370.0 72.992577 2535.0 75.027107 18409.0 83.013763 2910.0 85.02919 10227.0 86.597893 2007.0 87.008476 2523.0 89.912453 2170.0 101.024147 26095.0 113.024551 9905.0 161.045258 42267.0 213.657196 3097.0 237.053192 3447.0 237.080032 93470.0 283.086243 5007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125033 PEPMASS=221.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=IPTG CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)SC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 INCHIAUX=BPHPUYQFMNQIOC-NXRLNHOXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125033 SCANS=22597 53.039082 5534.0 55.018398 35647.0 55.054821 64425.0 57.033901 18504.0 58.99559 35137.0 59.794819 1922.0 59.96682 4868.0 61.008579 1880.0 61.011181 29289.0 61.02877 2781.0 69.033928 36066.0 71.013168 2864.0 71.049492 5308.0 73.011078 25899.0 73.028816 17565.0 75.026588 2594.0 77.005966 58083.0 77.04216 2323.0 81.033897 28007.0 83.013008 8232.0 83.049294 3380.0 85.011047 30980.0 85.02874 50320.0 86.990097 7931.0 87.026527 15261.0 89.005859 46616.0 89.042229 243167.0 92.381447 2490.0 97.010643 16239.0 97.028603 90116.0 99.044182 38903.0 101.005722 28619.0 101.023033 9389.0 103.02108 3413.0 103.038651 2239.0 103.057388 11849.0 107.015221 2402.0 109.02832 2873.0 111.043716 9899.0 113.005569 9520.0 115.021317 23499.0 115.039139 15819.0 117.000557 4480.0 119.052223 13515.0 125.005547 4697.0 125.2798 2403.0 127.039253 76864.0 131.0159 3723.0 131.052719 17439.0 143.016235 34537.0 143.05278 2861.0 145.049362 10455.0 161.026749 51918.0 161.692657 2322.0 183.316254 2106.0 185.063034 2467.0 197.973282 3405.0 203.073807 36539.0 221.085938 15573.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125034 PEPMASS=237.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=IPTG CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)SC1OC(CO)C(O)C(O)C1O INCHI=InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 INCHIAUX=BPHPUYQFMNQIOC-NXRLNHOXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125034 SCANS=22598 50.476311 1745.0 58.00552 3293.0 58.42931 2346.0 59.01321 13509.0 60.492008 2231.0 69.275688 2142.0 71.013474 30239.0 72.992683 2334.0 73.029289 4869.0 73.968826 2286.0 75.027168 37001.0 85.029289 14836.0 87.008492 2288.0 91.22715 2086.0 95.01355 3004.0 96.004066 2286.0 101.02446 43487.0 103.920311 9633.0 104.306221 3273.0 113.0243 20948.0 147.941452 2741.0 158.001724 2517.0 161.045731 40588.0 172.568695 2289.0 178.243439 2156.0 237.079742 10670.0 283.014618 2434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125035 PEPMASS=436.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(C)ccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)18-13-22(28)26(20-8-6-5-7-17(18)20)14-21(27)25-19-12-15(2)9-10-16(19)3/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=FSJCNGLCLCELJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125035 SCANS=22599 71.81295 2214.0 93.533501 2463.0 102.181023 2569.0 128.050903 12314.0 130.066147 15654.0 144.045197 14559.0 158.04805 8256.0 158.061584 14123.0 160.041397 3007.0 172.04126 2832.0 199.124069 3910.0 213.103043 9298.0 229.098892 2948.0 305.129089 11510.0 390.181946 60749.0 425.923248 2637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125036 PEPMASS=414.179 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(C)ccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)18-13-22(28)26(20-8-6-5-7-17(18)20)14-21(27)25-19-12-15(2)9-10-16(19)3/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=FSJCNGLCLCELJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125036 SCANS=22600 78.260551 2737.0 92.374931 2834.0 104.282799 3108.0 120.317596 2568.0 123.588013 2725.0 144.271011 2837.0 220.245804 2431.0 293.087769 3739.0 307.102783 2874.0 396.167419 12514.0 414.178314 2335441.0 432.191864 3590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125037 PEPMASS=390.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(C)ccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)18-13-22(28)26(20-8-6-5-7-17(18)20)14-21(27)25-19-12-15(2)9-10-16(19)3/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=FSJCNGLCLCELJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125037 SCANS=22601 52.854801 2328.0 59.013321 2906.0 60.541889 2563.0 90.580688 2172.0 92.050217 3909.0 100.076599 4592.0 115.055183 10244.0 116.050613 39059.0 120.081757 17388.0 128.050537 200814.0 130.066208 177796.0 132.045395 12027.0 136.223068 2587.0 142.065536 9342.0 143.061111 3411.0 144.04541 191759.0 144.081116 3088.0 146.061127 5768.0 156.045654 10914.0 156.069199 14278.0 157.053192 3344.0 157.077057 14709.0 158.048187 59003.0 158.061279 118849.0 160.040359 57128.0 160.076767 4199.0 172.040329 37539.0 174.05571 15110.0 176.071869 34943.0 182.047516 3272.0 184.039993 35507.0 195.092316 2850.0 197.108582 20615.0 199.124191 77232.0 201.103027 51765.0 202.051361 5500.0 213.103012 66277.0 215.11911 13172.0 229.098114 77953.0 243.114197 47677.0 245.093277 60195.0 259.124084 2812.0 269.093781 20771.0 275.103333 55034.0 305.129272 145008.0 305.168427 5388.0 315.364746 2733.0 376.133148 2873.0 390.182495 147185.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125038 PEPMASS=392.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cc(C)ccc2C)c2ccccc12 INCHI=InChI=1S/C23H25N3O3/c1-4-11-24-23(29)18-13-22(28)26(20-8-6-5-7-17(18)20)14-21(27)25-19-12-15(2)9-10-16(19)3/h5-10,12-13H,4,11,14H2,1-3H3,(H,24,29)(H,25,27) INCHIAUX=FSJCNGLCLCELJX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125038 SCANS=22602 66.743187 3178.0 68.172173 2885.0 70.065689 4718.0 86.059952 11463.0 112.311867 2598.0 128.049393 52597.0 129.459122 2846.0 130.065155 182317.0 133.052155 12088.0 144.044235 13100.0 146.060013 86128.0 151.803619 2349.0 155.06105 2464.0 156.04451 11036.0 157.07605 10708.0 158.059967 91109.0 173.070969 11562.0 174.055084 3415.0 186.054672 12096.0 201.065689 13961.0 215.117905 12918.0 231.112671 162191.0 243.112762 119040.0 271.10733 443955.0 284.139252 5519.0 331.423157 2406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125039 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125039 SCANS=22603 51.26096 3283.0 61.493721 3474.0 73.029007 4556.0 73.96801 3339.0 92.397179 4697.0 146.511475 3223.0 151.260925 3781.0 334.982178 4159.0 363.269897 4746.0 374.131104 3874.0 377.287598 13612.0 379.300598 22861.0 391.299988 18913.0 393.315125 6830.0 407.30014 6122.0 409.311218 60714.0 421.312378 8278.0 430.394104 4508.0 439.314026 4052.0 487.342957 9532824.0 488.353546 4058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125040 PEPMASS=511.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125040 SCANS=22604 54.125061 2625.0 55.359779 2675.0 92.379692 3198.0 118.6576 3685.0 158.828506 2807.0 177.142502 2744.0 183.754105 2398.0 222.224274 2651.0 511.338593 560948.0 529.349609 4368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125041 PEPMASS=533.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125041 SCANS=22605 50.100761 2335.0 66.752327 3549.0 67.431473 2489.0 104.300972 2782.0 196.954697 2617.0 300.509399 3074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125042 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125042 SCANS=22606 55.054611 10334.0 55.17205 2843.0 56.965431 3131.0 57.07024 4456.0 61.713902 2391.0 67.054482 13321.0 69.070236 12837.0 79.054428 11965.0 81.070099 35278.0 83.085564 5475.0 91.054604 18146.0 93.069969 32625.0 95.085518 57734.0 104.364037 2351.0 105.06987 41295.0 107.085342 52506.0 109.101227 39824.0 111.079803 2950.0 117.07003 10757.0 119.085457 68921.0 119.094887 3742.0 121.101158 37168.0 123.11644 5354.0 125.095848 4844.0 128.380676 2457.0 129.069931 4163.0 131.085342 23003.0 133.100861 39103.0 135.116699 16165.0 143.085052 5830.0 144.092804 2558.0 145.101013 44874.0 147.116837 26332.0 149.132278 11554.0 157.101013 13365.0 159.116928 40269.0 161.131866 27020.0 163.147522 11129.0 171.115891 4897.0 172.124619 3894.0 173.132339 23237.0 175.148209 19110.0 177.163528 6305.0 187.147934 27956.0 189.16333 26119.0 191.14238 5964.0 191.178619 5785.0 197.133163 3656.0 199.148254 5376.0 201.163513 33679.0 203.17897 17380.0 205.158325 33157.0 213.1633 6105.0 215.178436 10722.0 219.174133 22156.0 235.167953 3801.0 247.169556 20748.0 261.184235 5480.0 272.789825 3014.0 389.319489 4015.0 404.218597 10069.0 407.330414 28743.0 423.322601 3757.0 425.338562 15151.0 435.323029 25500.0 453.335083 40272.0 471.345398 29390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125043 PEPMASS=975.693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-UYDOISQJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125043 SCANS=22607 81.587341 4148.0 82.42012 4222.0 113.475166 4562.0 209.975983 5767.0 241.828293 3871.0 305.834442 5011.0 487.34259 1205330.0 488.339233 5133.0 603.905823 4114.0 743.893677 4912.0 959.115295 4223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125044 PEPMASS=301.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HEMATOXYLIN CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2 INCHI=InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1 INCHIAUX=WZUVPPKBWHMQCE-CJNGLKHVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125044 SCANS=22608 59.047081 2465.0 72.757591 2427.0 81.034317 3450.0 82.399918 3322.0 92.377419 2439.0 93.034477 4689.0 95.013733 4825.0 107.050194 4902.0 108.021599 9837.0 109.029556 71053.0 117.034317 2968.0 121.029694 21146.0 123.008926 44051.0 123.045013 46544.0 124.01638 12945.0 125.024529 48396.0 133.029129 3674.0 135.04509 44920.0 136.016464 9067.0 136.932571 10876.0 137.024445 164912.0 145.029526 5094.0 147.045242 13359.0 149.024918 4689.0 151.040085 75902.0 153.802292 2538.0 159.045105 16058.0 160.017288 3336.0 161.024612 44604.0 162.03241 23533.0 163.040298 49070.0 164.011642 91108.0 164.927399 15575.0 165.018997 5622.0 165.056381 18690.0 175.040985 18479.0 177.019608 4682.0 178.026886 11656.0 178.906769 2389.0 179.035233 199483.0 191.03537 3118.0 197.061218 2850.0 199.041107 3201.0 209.061096 3180.0 211.040512 4813.0 213.057068 3056.0 214.914352 18170.0 215.036743 3430.0 215.343552 3054.0 227.072922 5820.0 232.924454 22606.0 237.055313 9506.0 239.034592 4972.0 240.04393 15195.0 241.05101 25997.0 243.030212 34550.0 244.037094 14532.0 254.058701 3141.0 254.90686 13460.0 255.065582 17757.0 257.04599 48446.0 258.053467 4483.0 259.062134 5447.0 265.05072 16192.0 268.037933 3630.0 283.060944 39004.0 301.07196 866409.0 417.156433 2493.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125045 PEPMASS=603.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HEMATOXYLIN CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2 INCHI=InChI=1S/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16+/m1/s1 INCHIAUX=WZUVPPKBWHMQCE-CJNGLKHVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125045 SCANS=22609 55.53809 3164.0 67.834084 2544.0 92.380447 4105.0 93.29348 2444.0 100.498993 3345.0 104.286789 3172.0 106.280922 3070.0 134.738098 2622.0 136.215714 3202.0 137.024551 6555.0 179.03476 5982.0 301.072021 52653.0 314.517242 3808.0 459.83197 2651.0 621.366333 3606.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125046 PEPMASS=450.969 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(6-bromo-2-oxochromen-3-yl)carbonylamino]-2-(3-chlorophenoxy)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)COc1cccc(Cl)c1 INCHI=InChI=1S/C18H12BrClN2O5/c19-11-4-5-15-10(6-11)7-14(18(25)27-15)17(24)22-21-16(23)9-26-13-3-1-2-12(20)8-13/h1-8H,9H2,(H,21,23)(H,22,24) INCHIAUX=RTSVFGMPHZFONZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125046 SCANS=22610 66.736298 3472.0 69.144249 3586.0 75.023132 37563.0 76.031197 24346.0 79.017906 6792.0 81.033234 6320.0 86.999847 41417.0 95.049316 4371.0 100.030479 15498.0 104.277908 4164.0 105.033081 3689.0 110.999107 3594.0 113.015198 89032.0 114.626747 3539.0 118.040573 15451.0 129.009995 17769.0 139.005646 18093.0 141.009995 144610.0 154.948532 12461.0 158.048553 3617.0 166.005753 3573.0 166.94899 465267.0 166.989319 7761.0 178.948364 6414.0 192.964157 8017.0 194.944748 3424.0 196.959991 6033.0 206.954742 56393.0 208.958633 20763.0 209.953857 13076.0 222.93869 408369.0 236.954254 24923.0 240.947067 4722.0 249.948837 15105.0 250.933151 155118.0 263.964722 6930.0 264.960175 72896.0 267.807037 3929.0 267.960938 4818.0 268.944 5826925.0 270.947845 15125.0 282.970673 156480.0 294.970856 1368070.0 305.962799 34937.0 322.965271 29087.0 432.958527 77454.0 450.968445 379362.0 574.825684 3511.0 594.175171 3502.0 900.285645 3961.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125047 PEPMASS=448.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(6-bromo-2-oxochromen-3-yl)carbonylamino]-2-(3-chlorophenoxy)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)COc1cccc(Cl)c1 INCHI=InChI=1S/C18H12BrClN2O5/c19-11-4-5-15-10(6-11)7-14(18(25)27-15)17(24)22-21-16(23)9-26-13-3-1-2-12(20)8-13/h1-8H,9H2,(H,21,23)(H,22,24) INCHIAUX=RTSVFGMPHZFONZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125047 SCANS=22611 66.751221 3037.0 75.008499 24716.0 78.918678 972454.0 92.386459 3633.0 104.296997 3939.0 105.371834 3302.0 110.9646 3107.0 117.034554 4669.0 118.667702 3137.0 126.011574 7410.0 126.995613 2117683.0 146.02478 4529.0 154.005829 3769.0 164.998489 37046.0 166.990662 19688.0 181.016312 4653.0 194.944977 600958.0 196.960526 69260.0 220.95961 4731.0 222.939972 240909.0 225.007492 18294.0 236.966476 7005.0 238.935364 31580.0 262.944855 3024.0 264.950989 26965.0 271.692444 3741.0 278.985291 3890.0 280.956818 424838.0 292.955292 6419.0 320.951263 78784.0 448.954773 1185992.0 745.635803 4006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125048 PEPMASS=472.951 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(6-bromo-2-oxochromen-3-yl)carbonylamino]-2-(3-chlorophenoxy)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2cc1C(O)=NN=C(O)COc1cccc(Cl)c1 INCHI=InChI=1S/C18H12BrClN2O5/c19-11-4-5-15-10(6-11)7-14(18(25)27-15)17(24)22-21-16(23)9-26-13-3-1-2-12(20)8-13/h1-8H,9H2,(H,21,23)(H,22,24) INCHIAUX=RTSVFGMPHZFONZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125048 SCANS=22612 73.944656 2505.0 74.579773 2567.0 88.696442 2597.0 104.276543 3570.0 120.878502 4634.0 136.197296 2873.0 141.010132 5810.0 143.007385 3823.0 149.539886 2334.0 154.164154 2821.0 168.946579 4607.0 210.957764 5473.0 227.330399 2819.0 237.42984 2474.0 266.958191 12684.0 268.943848 4757.0 270.942261 31746.0 286.943665 5853.0 290.927551 14767.0 302.938446 9634.0 356.922211 6226.0 434.95163 3991.0 454.972076 2874.0 472.441132 16927.0 472.950012 620947.0 473.43869 3055.0 508.923157 3954.0 510.919403 3806.0 527.933838 2962.0 537.715942 2557.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125049 PEPMASS=433.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-{(1E)-2-[(3,5-dihydroxyphenyl)carbonylamino]-2-azavinyl}phenyl)-1 -azavinyl](3,5-dihydroxyphenyl)carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1ccc(C=NN=C(O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1 INCHI=InChI=1S/C22H18N4O6/c27-17-5-15(6-18(28)9-17)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)16-7-19(29)10-20(30)8-16/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11+,24-12+ INCHIAUX=GNITWRJZRGPYKV-ASIDMNOUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125049 SCANS=22613 57.034241 4436.0 65.00293 5926.0 65.039383 70740.0 67.018669 52658.0 68.997963 2904.0 69.179382 3108.0 71.013657 11838.0 73.971001 2972.0 76.156723 2664.0 80.026497 15670.0 81.034439 3502.0 83.013763 6166.0 90.034927 292494.0 92.014343 21045.0 95.013931 18738.0 104.3125 4419.0 105.022057 3272.0 107.014038 6081.0 108.021828 113783.0 108.045578 14372.0 109.017662 26078.0 109.029579 629759.0 110.024857 120050.0 111.008743 11295.0 116.050819 48368.0 123.008636 3773.0 123.032761 19380.0 124.016487 47318.0 125.024643 6884.0 127.030144 3250.0 133.0401 3416.0 133.39296 3167.0 134.024811 457234.0 140.050629 43667.0 142.029999 13004.0 151.027267 27737.0 152.035416 484718.0 156.082016 14034.0 166.065964 18475.0 177.030594 17672.0 180.082748 4019.0 182.061554 26878.0 208.304932 17302.0 210.05661 34246.0 219.05574 5082.0 222.056198 5446.0 224.071854 38658.0 226.087112 4261.0 235.051193 6367.0 236.037384 4366.0 250.049911 4986.0 252.066742 126791.0 254.081848 6771.0 263.046112 58008.0 264.05423 39783.0 267.079224 9910.0 268.083801 6628.0 269.093964 3683.0 280.072937 163966.0 307.098267 10729.0 321.113525 13117.0 335.093903 25973.0 344.094757 4918.0 349.108276 93905.0 363.098999 12424.0 377.113556 133049.0 388.083069 69882.0 405.109253 137041.0 416.089081 259303.0 433.115631 741429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125050 PEPMASS=435.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-{(1E)-2-[(3,5-dihydroxyphenyl)carbonylamino]-2-azavinyl}phenyl)-1 -azavinyl](3,5-dihydroxyphenyl)carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1ccc(C=NN=C(O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1 INCHI=InChI=1S/C22H18N4O6/c27-17-5-15(6-18(28)9-17)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)16-7-19(29)10-20(30)8-16/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11+,24-12+ INCHIAUX=GNITWRJZRGPYKV-ASIDMNOUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125050 SCANS=22614 50.01545 3642.0 51.02338 37852.0 53.039028 19572.0 55.01823 5632.0 62.765621 2963.0 63.02335 3565.0 65.038849 39399.0 66.046593 3661.0 67.018509 3441.0 68.013458 2918.0 68.997421 28915.0 71.012756 5091.0 71.370773 2920.0 75.023239 6661.0 78.034073 105324.0 79.018066 14411.0 81.033707 301403.0 89.038841 5814.0 92.049713 13624.0 93.033379 5753.0 102.033798 22797.0 104.0495 14755.0 106.028542 16414.0 108.020607 6573.0 109.028343 15076.0 111.007973 3625.0 111.043953 294972.0 116.049522 20855.0 118.658379 3868.0 119.011513 3091.0 120.044083 32441.0 121.039146 4797.0 127.038834 636873.0 129.044571 543845.0 130.039902 91929.0 131.059952 4716.0 135.031509 14196.0 136.015381 13998.0 136.039215 269691.0 137.023239 2488250.0 141.982162 2947.0 146.070953 39281.0 150.05455 4029.0 151.050156 15840.0 153.041931 102120.0 154.049942 53517.0 155.03392 3739.0 172.049942 6713.0 179.04512 7399.0 184.339691 3242.0 257.093994 3590.0 264.07547 5492.0 282.08667 234989.0 285.82608 3865.0 315.057983 4687.0 407.761688 2951.0 417.118225 5740.0 435.128906 1377197.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125051 PEPMASS=479.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-{(1E)-2-[(3,5-dihydroxyphenyl)carbonylamino]-2-azavinyl}phenyl)-1 -azavinyl](3,5-dihydroxyphenyl)carboxamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1ccc(C=NN=C(O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1 INCHI=InChI=1S/C22H18N4O6/c27-17-5-15(6-18(28)9-17)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)16-7-19(29)10-20(30)8-16/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11+,24-12+ INCHIAUX=GNITWRJZRGPYKV-ASIDMNOUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125051 SCANS=22615 50.34832 2328.0 57.210281 2601.0 65.039413 5038.0 66.990356 2675.0 67.018837 2714.0 82.416862 3494.0 88.906967 2895.0 90.034782 34942.0 108.021683 5892.0 109.016434 3609.0 109.029472 61203.0 110.024727 13093.0 112.575249 2696.0 114.690376 2534.0 116.050163 3635.0 134.02478 59737.0 142.69278 2518.0 152.035385 36779.0 158.006653 2854.0 165.729355 2599.0 224.072311 3225.0 252.066483 11135.0 263.047943 2887.0 280.072449 16678.0 349.107727 3482.0 377.112091 3602.0 388.082001 3272.0 405.110779 15059.0 416.088715 22599.0 433.115875 196870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125052 PEPMASS=457.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(4-{(1E)-2-[(3,5-dihydroxyphenyl)carbonylamino]-2-azavinyl}phenyl)-1 -azavinyl](3,5-dihydroxyphenyl)carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1ccc(C=NN=C(O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1 INCHI=InChI=1S/C22H18N4O6/c27-17-5-15(6-18(28)9-17)21(31)25-23-11-13-1-2-14(4-3-13)12-24-26-22(32)16-7-19(29)10-20(30)8-16/h1-12,27-30H,(H,25,31)(H,26,32)/b23-11+,24-12+ INCHIAUX=GNITWRJZRGPYKV-ASIDMNOUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125052 SCANS=22616 51.49815 2324.0 56.589619 2418.0 68.089699 2674.0 82.39566 3033.0 92.376259 3377.0 137.02301 4147.0 169.00351 2979.0 211.374237 2863.0 333.200012 2664.0 352.032501 2341.0 409.862579 2532.0 457.111237 276545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125053 PEPMASS=285.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208593 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCc3occc3C1CCC13CC(=O)C(CCC12)C3 INCHI=InChI=1S/C19H24O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h6,9,12,14,17H,2-5,7-8,10-11H2,1H3/t12?,14-,17+,18-,19+/m1/s1 INCHIAUX=DDWYTNONBBOFFA-XCXYRMJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125053 SCANS=22617 51.023659 3711.0 53.039211 14112.0 55.01825 26871.0 55.054749 7090.0 57.070171 4573.0 59.049568 24929.0 61.39632 3116.0 65.038834 31907.0 67.054604 115899.0 69.033791 5301.0 69.070267 20540.0 71.049583 34322.0 77.038887 3416.0 79.054451 207851.0 81.028664 6579.0 81.033707 163686.0 81.070107 143059.0 83.049423 13946.0 85.064903 3682.0 91.054321 451253.0 92.061836 2940.0 93.069946 255768.0 95.049156 222302.0 95.056007 7804.0 95.085564 94160.0 97.064743 21681.0 97.101013 3596.0 103.054001 32466.0 104.318611 3328.0 105.069817 410997.0 106.041443 7109.0 107.049103 35187.0 107.085457 1919388.0 109.064697 223080.0 109.101181 89207.0 111.080544 11533.0 115.054352 18468.0 117.069687 95481.0 119.049179 54168.0 119.059151 8490.0 119.085449 165448.0 121.064651 184969.0 121.074463 8092.0 121.100983 29727.0 123.080299 237995.0 123.116592 33605.0 124.052818 6770.0 125.096024 51818.0 128.061737 22019.0 129.069672 91197.0 131.049057 56640.0 131.08551 94819.0 132.056488 7243.0 133.064713 760059.0 133.100998 229375.0 135.080307 169130.0 135.116608 6489.0 136.657654 3287.0 137.096054 33284.0 141.069901 18627.0 142.077515 4783.0 143.085556 62409.0 145.064667 66054.0 145.101135 73621.0 146.068176 4489.0 147.080322 2180095.0 149.095978 24611.0 149.132706 5390.0 151.111542 262511.0 153.069855 4147.0 154.07782 6059.0 155.085388 36518.0 157.064606 16139.0 157.100967 43384.0 159.08075 41805.0 159.116486 39476.0 161.095932 63817.0 161.132584 5230.0 163.111649 17132.0 166.077469 4824.0 167.085052 15330.0 168.09227 4307.0 169.100998 43869.0 171.080276 25716.0 171.116821 20354.0 173.096466 47332.0 173.132034 23909.0 175.111343 19758.0 177.127548 6655.0 179.085693 12139.0 180.092773 5417.0 181.101135 36364.0 182.108475 7769.0 183.07988 13814.0 183.116608 34046.0 185.096024 17263.0 185.132156 33792.0 187.111618 14105.0 189.126801 20908.0 191.14238 42772.0 193.101334 14563.0 195.11702 28959.0 197.095703 33138.0 197.131744 26896.0 199.111908 16348.0 199.147919 16542.0 201.126846 21681.0 203.142715 77247.0 205.102539 4171.0 207.116516 14712.0 208.124725 3659.0 209.131668 6572.0 211.111801 16958.0 211.150909 4283.0 215.14299 12665.0 221.131897 13461.0 223.147903 38930.0 225.127243 12779.0 225.163879 46166.0 227.142624 7309.0 229.158524 18788.0 237.127289 6541.0 239.142807 34353.0 239.178314 28819.0 241.157928 51948.0 243.174683 33753.0 249.164017 35160.0 252.151016 23071.0 257.156525 4299.0 257.188812 7746.0 267.173645 307894.0 285.184265 1172073.0 285.333313 17381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125054 PEPMASS=599.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 5-{N-[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-4-methyl-2-[(3,4,5-t rimethoxyphenyl)carbonylamino]thiophene-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(N=C(O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C INCHI=InChI=1S/C26H24ClF3N2O7S/c1-6-39-25(35)19-12(2)21(23(34)31-16-11-14(26(28,29)30)7-8-15(16)27)40-24(19)32-22(33)13-9-17(36-3)20(38-5)18(10-13)37-4/h7-11H,6H2,1-5H3,(H,31,34)(H,32,33) INCHIAUX=HAOMMBCKOHUZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125054 SCANS=22618 60.54483 2762.0 60.59243 2959.0 65.998077 26161.0 70.995956 22601.0 74.734009 2872.0 81.034416 3033.0 82.410454 3748.0 101.510437 2786.0 106.832817 2728.0 110.007027 90870.0 111.014526 16616.0 112.040337 25177.0 136.004211 3364.0 136.228485 2970.0 136.994186 5117.0 137.024048 4448.0 138.002045 205200.0 138.015213 16942.0 152.988846 21887.0 153.996582 3569.0 158.022369 49739.0 183.036194 87489.0 193.998917 119254.0 230.997772 6490.0 232.007568 3746.0 249.951981 2974.0 274.018188 3265.0 295.014557 4205.0 307.987 16963.0 323.011017 102278.0 335.065582 5002.0 348.054413 11147.0 358.987854 34535.0 371.0401 3721.0 378.101532 53125.0 404.020416 10039.0 563.111633 15628.0 584.065186 11538.0 599.087585 502018.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125055 PEPMASS=601.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 5-{N-[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}-4-methyl-2-[(3,4,5-t rimethoxyphenyl)carbonylamino]thiophene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(N=C(O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C INCHI=InChI=1S/C26H24ClF3N2O7S/c1-6-39-25(35)19-12(2)21(23(34)31-16-11-14(26(28,29)30)7-8-15(16)27)40-24(19)32-22(33)13-9-17(36-3)20(38-5)18(10-13)37-4/h7-11H,6H2,1-5H3,(H,31,34)(H,32,33) INCHIAUX=HAOMMBCKOHUZDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125055 SCANS=22619 51.02338 5150.0 53.036629 3816.0 53.039188 79570.0 55.05471 6601.0 56.97662 3473.0 65.039146 37042.0 66.046783 15319.0 67.054573 19108.0 68.997269 4729.0 69.03389 8529.0 75.044418 13529.0 78.046593 8287.0 79.054604 187698.0 81.028923 5867.0 81.033836 121355.0 81.064934 4829.0 81.070198 91085.0 83.049377 6980.0 85.028549 6300.0 91.054451 13589.0 92.025787 7336.0 93.033463 15612.0 94.041458 30520.0 95.037643 3270.0 95.049309 35197.0 96.057121 88314.0 99.044022 5543.0 104.292839 4165.0 105.033257 4197.0 105.044609 3942.0 106.041382 5264.0 107.012863 5889.0 107.049103 6922.0 108.056831 27376.0 109.028236 26903.0 109.05648 5412.0 109.064919 138807.0 111.04364 4277.0 111.08062 43035.0 112.292412 3509.0 113.0233 23063.0 113.059898 32035.0 121.028587 27875.0 122.026703 6608.0 122.036179 127006.0 123.043503 10149.0 124.051979 197429.0 128.046631 47087.0 137.023453 60329.0 137.266907 3762.0 137.863678 4267.0 139.075455 329822.0 141.018158 48960.0 143.070496 8222.0 151.039032 60511.0 152.04686 440924.0 156.041824 84126.0 171.064484 4961.0 180.041183 3808.0 181.050354 5501.0 184.036728 38857.0 185.080872 19258.0 195.065308 3002991.0 202.286575 3428.0 204.815323 3783.0 288.065521 3769.0 327.018036 3653.0 353.040161 3940.0 360.054779 15880.0 406.095062 539207.0 407.099243 7713.0 555.061584 30593.0 601.101624 334325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125056 PEPMASS=359.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-Bromoguanosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(Br)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2?,4?,5?,8-/m1/s1 INCHIAUX=ASUCSHXLTWZYBA-RMAPPFHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125056 SCANS=22620 56.204079 2422.0 73.961067 2773.0 76.109367 2811.0 78.009361 16696.0 78.01416 2793.0 78.91864 154662.0 78.923828 5508.0 85.249062 2464.0 86.026489 2382.0 105.020691 4652.0 106.004517 10250.0 148.014221 2812.0 149.033783 2654.0 157.993912 2954.0 184.947052 75467.0 185.930984 181474.0 196.521759 2790.0 203.941422 172827.0 210.926224 585894.0 215.263199 2987.0 227.95282 853319.0 228.935959 10757.0 256.115631 2760.0 359.995239 391005.0 363.964935 2571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125057 PEPMASS=362.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Bromoguanosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(Br)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2?,4?,5?,8-/m1/s1 INCHIAUX=ASUCSHXLTWZYBA-RMAPPFHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125057 SCANS=22621 55.018291 21053.0 55.56715 2469.0 57.033958 37068.0 61.028709 5070.0 62.134071 2379.0 66.740089 3921.0 69.033867 20706.0 71.012878 10576.0 73.028671 20732.0 73.951523 2717.0 82.398163 2449.0 85.028557 20791.0 103.039078 3772.0 115.039108 6064.0 133.049652 11926.0 151.048843 40301.0 164.055878 3573.0 170.919083 4656.0 171.693848 2927.0 184.944839 11824.0 186.961151 20123.0 187.944824 56993.0 205.955521 31927.0 211.95639 5882.0 212.916794 2972.0 212.940186 141699.0 229.966827 1436120.0 230.950745 413743.0 230.977509 4133.0 271.977753 6286.0 295.978027 14777.0 338.910675 12611.0 344.000244 3369.0 362.008667 122741.0 379.906769 4033.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125058 PEPMASS=383.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-Bromoguanosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(Br)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2?,4?,5?,8-/m1/s1 INCHIAUX=ASUCSHXLTWZYBA-RMAPPFHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125058 SCANS=22622 66.738022 2754.0 69.002838 2251.0 82.393494 2901.0 104.280746 3431.0 112.640869 2757.0 207.186172 2522.0 251.9487 1117312.0 305.934326 3476.0 383.991089 50711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125059 PEPMASS=720.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-Bromoguanosine CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(Br)n(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)/t2?,4?,5?,8-/m1/s1 INCHIAUX=ASUCSHXLTWZYBA-RMAPPFHFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125059 SCANS=22623 116.635307 3404.0 157.997314 2986.0 184.947342 13502.0 185.930527 23598.0 186.489639 3300.0 197.61058 3484.0 203.940811 30234.0 210.926117 108378.0 210.947723 5173.0 227.952805 308466.0 359.995117 241890.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125060 PEPMASS=442.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VCCINQJOLWJOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125060 SCANS=22624 68.816208 2464.0 101.094833 2683.0 104.286293 3277.0 116.050148 24259.0 117.92244 2640.0 126.011223 38224.0 128.050522 100566.0 130.066025 86412.0 142.066574 4640.0 144.045364 100081.0 144.082352 3307.0 156.045715 3855.0 156.069061 3861.0 157.077255 12604.0 158.048157 42758.0 158.061295 92945.0 160.040039 11896.0 172.040802 19655.0 174.056259 5877.0 176.071899 22322.0 182.047256 3402.0 183.092941 3853.0 184.040436 24037.0 185.403351 3016.0 197.108917 12431.0 199.12413 43637.0 201.104126 2983.0 202.051453 20667.0 213.103378 58553.0 215.120224 6320.0 229.098022 62938.0 245.09259 10211.0 269.092651 20685.0 272.450745 2692.0 275.105286 4908.0 311.058868 38160.0 358.913544 2754.0 396.111877 548964.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125061 PEPMASS=396.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VCCINQJOLWJOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125061 SCANS=22625 54.774658 3112.0 59.013351 23556.0 60.52253 3704.0 62.466999 4019.0 65.343758 3018.0 72.87635 2773.0 80.050194 7127.0 86.060806 16836.0 92.05027 29814.0 100.076691 31157.0 104.283157 3858.0 115.055161 42125.0 116.05043 216309.0 126.011482 258281.0 128.050476 927692.0 130.066101 805935.0 131.037521 6629.0 132.04541 22222.0 141.298248 3902.0 142.029694 15073.0 142.065903 54296.0 143.061523 24000.0 144.045364 910724.0 144.080338 30979.0 146.024445 11980.0 146.060837 32242.0 147.04483 4636.0 156.045319 105484.0 156.068573 60311.0 157.054031 23460.0 157.07692 77669.0 158.048203 288108.0 158.061203 663296.0 160.040298 198237.0 160.076126 7649.0 166.00621 4007.0 167.060822 16376.0 168.022186 7782.0 169.077301 13501.0 172.040359 196661.0 174.055969 72453.0 176.071777 166087.0 182.048691 34525.0 183.056091 6385.0 183.092331 27644.0 184.040329 162414.0 189.042816 4846.0 191.94635 5138.0 195.09198 22732.0 197.1082 103922.0 199.124039 349019.0 201.103271 197891.0 202.050964 124550.0 212.571014 3489.0 213.103287 272700.0 214.087036 5530.0 215.118484 42618.0 217.179428 3073.0 225.102676 12809.0 227.083649 4046.0 228.029755 5854.0 228.090317 3480.0 229.09816 499679.0 231.113876 18350.0 243.113617 148459.0 245.093002 166277.0 269.093201 233295.0 275.103729 189045.0 287.102539 7760.0 311.059265 866021.0 355.051178 6417.0 396.111877 1618946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125062 PEPMASS=398.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VCCINQJOLWJOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125062 SCANS=22626 52.463779 2282.0 60.020279 2355.0 61.476002 2947.0 65.712807 2295.0 70.065247 4603.0 73.943207 3098.0 82.387993 3596.0 86.059822 12715.0 87.69413 2224.0 92.366348 2589.0 123.259911 2355.0 128.04924 57146.0 130.064972 206428.0 133.051575 13485.0 138.19635 2678.0 144.043976 19464.0 146.059921 106152.0 156.043411 9970.0 157.075806 12020.0 158.059784 104876.0 167.391541 2364.0 169.885788 3227.0 173.070541 19222.0 185.372055 3096.0 186.054382 11424.0 187.123627 2988.0 199.048706 3356.0 201.065399 14774.0 215.117554 13740.0 231.112366 207560.0 241.915375 2474.0 243.112427 138087.0 252.526108 2673.0 261.853058 2889.0 271.106964 524075.0 284.13916 4077.0 296.746643 3173.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125063 PEPMASS=420.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-chlorophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12 INCHI=InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=VCCINQJOLWJOGC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125063 SCANS=22627 55.858952 2663.0 60.964611 2311.0 66.734131 3538.0 67.093781 2432.0 89.074074 2825.0 92.363251 3017.0 104.270988 3134.0 118.639328 2650.0 172.172897 2844.0 222.524689 2606.0 238.682281 3469.0 241.1064 2464.0 346.317688 2688.0 402.093414 2744.0 420.107513 492497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125064 PEPMASS=330.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ungerine nitrate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C=C2CCN(C)C2C2c3cc4c(cc3C(=O)OC12)OCO4 INCHI=InChI=1S/C18H19NO5/c1-19-4-3-9-5-14(21-2)17-15(16(9)19)10-6-12-13(23-8-22-12)7-11(10)18(20)24-17/h5-7,14-17H,3-4,8H2,1-2H3/t14-,15?,16+,17-/m1/s1 INCHIAUX=DITOENWBJBNZSL-KFIMKLJYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125064 SCANS=22628 52.321522 2195.0 55.01823 2599.0 55.572849 3208.0 56.049839 3069.0 58.06567 5306.0 68.049759 5194.0 70.065643 3452.0 74.060211 15466.0 79.05452 3504.0 80.04953 6142.0 82.065323 37718.0 83.073158 13100.0 91.054024 4265.0 94.065147 194838.0 95.07296 15049.0 96.044548 3306.0 96.080811 126649.0 97.088699 7094.0 104.288269 3376.0 106.064911 6616.0 108.080612 45026.0 109.088364 11815.0 110.059883 23509.0 115.054161 13715.0 120.080643 21624.0 121.088417 3163.0 122.05954 5145.0 124.075783 20470.0 125.083519 57196.0 126.091133 12128.0 131.049072 18689.0 133.028168 17841.0 135.043884 39774.0 136.07576 56562.0 139.099197 11649.0 140.10675 87001.0 141.069702 16936.0 143.048737 17485.0 147.043793 24671.0 149.023132 21313.0 150.09137 12488.0 151.098801 3176.0 152.062042 12241.0 153.069809 151884.0 153.083893 5476.0 155.085205 28846.0 159.044281 21100.0 161.023621 22009.0 161.059158 6062.0 163.038528 14473.0 165.069824 41534.0 167.085281 21338.0 168.057404 4282.0 169.064896 31733.0 171.080597 4472.0 173.059311 7131.0 175.038757 61168.0 177.017883 58849.0 179.033676 48905.0 180.056885 5705.0 181.064575 291789.0 183.080002 42306.0 185.059555 14627.0 187.038605 14851.0 188.048386 2873.0 189.019196 3639.0 189.053665 20234.0 191.033569 143916.0 193.064392 36781.0 193.082413 4425.0 194.09613 82473.0 195.08049 27476.0 195.101166 3488.0 196.052032 4223.0 196.112381 12386.0 197.06012 27059.0 199.074631 23025.0 201.054718 5067.0 203.033035 22877.0 204.080597 6980.0 206.096069 18349.0 207.06665 5020.0 209.059601 139752.0 210.067261 18591.0 211.075073 122812.0 212.107285 5454.0 213.05484 15154.0 213.091827 4682.0 215.069916 4309.0 217.049438 46474.0 220.074875 23204.0 221.059402 19847.0 221.081528 4131.0 222.069107 5183.0 222.090912 132387.0 223.076523 24523.0 223.096863 5191.0 224.04567 13029.0 224.106537 5931.0 225.054733 23373.0 225.09227 6036.0 226.061356 14123.0 226.086075 9824.0 227.070053 57720.0 229.051331 4853.0 232.07518 6656.0 234.091629 32499.0 237.05368 34847.0 237.078873 11739.0 238.062393 17849.0 238.086182 6680.0 239.069916 122433.0 240.069778 2702.0 240.101746 12577.0 241.050537 8199.0 241.083496 15533.0 241.109833 4466.0 242.079758 3789.0 242.11702 5912.0 248.070969 11819.0 249.054108 16203.0 250.08609 50146.0 251.069443 66371.0 251.095718 6842.0 252.101608 57882.0 253.108826 4461.0 254.056061 30540.0 254.082855 13508.0 254.115341 23646.0 255.063492 51914.0 255.088058 6565.0 256.09549 4504.0 257.0802 4230.0 260.071106 3381.0 262.085693 163555.0 264.065063 86647.0 265.073059 95442.0 266.081085 6586.0 267.064423 13796.0 268.096283 13501.0 269.079041 55993.0 269.107422 5353.0 270.111267 35701.0 278.080688 6868.0 279.08963 3874.0 280.09613 104150.0 281.080017 17403.0 287.088623 6868.0 298.10672 286531.0 299.113586 3188.0 312.12149 5569.0 312.196014 12427.0 330.132935 2309602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125065 PEPMASS=430.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-{4-[(6-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-3-methyl-5-oxo (1,2-diazolinyl)}-4-methyl-1,3-thiazole-5-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N2N=C(C)C(=Cc3cc4c(cc3OC)OCO4)C2=O)nc1C INCHI=InChI=1S/C20H19N3O6S/c1-5-27-19(25)17-11(3)21-20(30-17)23-18(24)13(10(2)22-23)6-12-7-15-16(29-9-28-15)8-14(12)26-4/h6-8H,5,9H2,1-4H3/b13-6+ INCHIAUX=AGGSPYHTWXCJLF-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125065 SCANS=22629 61.752682 2994.0 66.451668 2361.0 73.044197 2124.0 80.042587 2616.0 80.948143 2685.0 85.797211 2568.0 96.044258 13331.0 101.029778 3863.0 104.274246 2826.0 117.079712 2565.0 144.034912 4575.0 157.006653 2726.0 161.023056 4124.0 162.03067 36750.0 164.962097 2685.0 165.822418 2849.0 172.029877 20211.0 183.022141 26713.0 183.596893 3221.0 185.00058 27944.0 188.046722 18200.0 189.017273 34952.0 203.034149 4534.0 208.999969 5880.0 213.032135 4506.0 216.041306 14104.0 218.080246 3370.0 220.036697 3551.0 230.044617 5874.0 250.026978 5262.0 252.042877 60217.0 271.056824 3074.0 280.072479 2775.0 318.028931 3928.0 341.046661 5641.0 342.053467 5818.0 346.025055 16296.0 359.054321 5444.0 370.05069 41425.0 371.029449 2994.0 374.061646 3433.0 386.043365 29065.0 387.0495 3828.0 398.081268 5624.0 402.074341 78256.0 430.10553 412351.0 584.280701 2678.0 837.703796 3043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125066 PEPMASS=452.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-{4-[(6-methoxy(2H-benzo[d]1,3-dioxolan-5-yl))methylene]-3-methyl-5-oxo (1,2-diazolinyl)}-4-methyl-1,3-thiazole-5-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N2N=C(C)C(=Cc3cc4c(cc3OC)OCO4)C2=O)nc1C INCHI=InChI=1S/C20H19N3O6S/c1-5-27-19(25)17-11(3)21-20(30-17)23-18(24)13(10(2)22-23)6-12-7-15-16(29-9-28-15)8-14(12)26-4/h6-8H,5,9H2,1-4H3/b13-6+ INCHIAUX=AGGSPYHTWXCJLF-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125066 SCANS=22630 78.411301 2756.0 80.931503 2788.0 85.983124 2560.0 104.280746 2751.0 118.64653 3118.0 133.065552 3334.0 136.1996 3633.0 212.139053 3220.0 351.234741 10965.0 377.787598 3143.0 422.075806 19109.0 424.055664 30461.0 437.062836 10521.0 438.077118 2833.0 452.087677 2450683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125067 PEPMASS=223.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dillapiole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1cc2c(c(OC)c1OC)OCO2 INCHI=InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3 INCHIAUX=LIKYNOPXHGPMIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125067 SCANS=22631 53.039131 11070.0 55.018471 3271.0 56.965511 3290.0 57.034039 3857.0 57.42815 2346.0 66.046783 10753.0 67.054626 13286.0 68.997589 5835.0 72.522873 2624.0 75.04454 2750.0 78.046783 2910.0 79.054527 98856.0 80.582428 2582.0 81.033852 4954.0 81.070107 16296.0 84.959389 2954.0 91.05439 41234.0 93.033691 22075.0 93.07 4866.0 95.04924 13981.0 103.054199 62055.0 104.061813 16740.0 105.033569 15350.0 105.069878 82702.0 106.041367 16481.0 107.049133 77475.0 109.028397 16333.0 109.064911 30573.0 115.05394 24881.0 118.04126 67475.0 119.049408 25647.0 120.056847 17103.0 121.028374 4174.0 121.064957 22668.0 122.072906 4561.0 123.043297 4691.0 130.041611 3836.0 131.049179 36318.0 132.056961 48223.0 133.028336 3137.0 133.06485 224231.0 134.072403 20156.0 135.044037 160036.0 135.055725 3682.0 135.080231 36117.0 137.023407 18455.0 137.059753 48875.0 139.038788 6234.0 139.555756 2771.0 140.959854 2780.0 145.064987 3441.0 146.036453 22670.0 147.044037 58832.0 148.052063 6661.0 149.023926 3431.0 149.059814 46804.0 150.067505 85431.0 151.038925 13294.0 151.07486 11651.0 152.046005 5916.0 153.054413 3582.0 158.969727 26617.0 159.044571 4043.0 160.051773 59754.0 161.059662 50653.0 162.067368 66781.0 163.038925 471006.0 163.072586 11185.0 165.038895 3624.0 165.054916 96273.0 165.090912 162665.0 167.033813 110417.0 167.070114 5697.0 173.060165 3590.0 174.985123 24269.0 175.039169 43291.0 176.046631 22756.0 176.980606 474505.0 177.054611 118491.0 178.061966 45372.0 179.033981 33256.0 179.070679 5252.0 180.041611 159854.0 180.078339 3903.0 181.049591 61880.0 181.986282 19696.0 182.057388 139455.0 189.054199 16270.0 191.070129 24823.0 192.077072 5519.0 193.04953 228584.0 193.085403 80588.0 194.991241 88470.0 195.065125 198428.0 199.99646 268004.0 207.064728 27535.0 208.072983 1753308.0 216.65448 2434.0 223.013016 11209.0 223.096329 1019141.0 225.042679 28491.0 227.022339 5481.0 230.889114 3721.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125068 PEPMASS=222.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Dillapiole CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1cc2c(c(OC)c1OC)OCO2 INCHI=InChI=1S/C12H14O4/c1-4-5-8-6-9-11(16-7-15-9)12(14-3)10(8)13-2/h4,6H,1,5,7H2,2-3H3 INCHIAUX=LIKYNOPXHGPMIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125068 SCANS=22632 52.30611 2528.0 54.897732 2117.0 56.965069 4175.0 65.294937 2252.0 68.997223 8599.0 74.98027 2146.0 79.054169 3369.0 81.069946 3775.0 91.054153 13886.0 93.033333 10777.0 93.069893 13470.0 97.83268 2048.0 103.054123 21130.0 105.069771 2690.0 106.041367 25234.0 107.048897 4771.0 107.549347 2124.0 117.033707 3285.0 118.651451 2304.0 119.048782 9144.0 121.055496 3261.0 121.064789 79546.0 123.925743 1977.0 131.048874 13349.0 133.064835 24995.0 134.036224 4975.0 136.189697 2267.0 147.043427 9407.0 149.059753 118388.0 153.98024 3653.0 159.043274 3224.0 161.059464 20322.0 162.030472 3246.0 175.038879 19382.0 177.054565 162091.0 179.069916 14255.0 191.07019 16413.0 207.065186 94794.0 215.249725 2513.0 222.088562 163147.0 268.652527 2330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125069 PEPMASS=411.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl furan-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)cc(C)c1Cl INCHI=InChI=1S/C22H15ClO6/c1-12-8-15(9-13(2)20(12)23)28-19-11-27-18-10-14(5-6-16(18)21(19)24)29-22(25)17-4-3-7-26-17/h3-11H,1-2H3 INCHIAUX=ROIGAWCTYPESBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125069 SCANS=22633 53.00275 4671.0 65.868477 2578.0 82.398193 3959.0 83.012909 23750.0 92.378189 3358.0 95.012871 2344255.0 118.658463 2593.0 124.321533 2854.0 130.040085 2781.0 133.040085 2705.0 139.031418 3359.0 183.410019 2593.0 317.059113 6016.0 411.062378 1149528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125070 PEPMASS=433.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(4-chloro-3,5-dimethylphenoxy)-4-oxochromen-7-yl furan-2-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)cc(C)c1Cl INCHI=InChI=1S/C22H15ClO6/c1-12-8-15(9-13(2)20(12)23)28-19-11-27-18-10-14(5-6-16(18)21(19)24)29-22(25)17-4-3-7-26-17/h3-11H,1-2H3 INCHIAUX=ROIGAWCTYPESBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125070 SCANS=22634 66.740837 2896.0 78.454727 2150.0 83.093353 2449.0 91.710213 2410.0 92.376694 2796.0 104.286163 3192.0 113.80497 2484.0 113.908623 2721.0 119.085373 5726.0 136.611359 2687.0 196.98703 3304.0 210.988617 2203.0 220.65686 2335.0 433.044586 306326.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125071 PEPMASS=294.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-phenylisoxazol-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1ON=C(c2ccccc2)C1=Cc1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H11NO4/c19-17-13(16(18-22-17)12-4-2-1-3-5-12)8-11-6-7-14-15(9-11)21-10-20-14/h1-9H,10H2/b13-8- INCHIAUX=HXPYADVNHOGEER-JYRVWZFOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125071 SCANS=22635 50.015499 38390.0 51.023651 23386.0 53.00288 7380.0 53.0392 8594.0 53.505421 4394.0 55.01833 26591.0 68.99749 15709.0 76.788658 4122.0 77.038643 146647.0 77.043388 6675.0 81.033722 158582.0 82.400658 4917.0 95.049187 469820.0 104.025063 5146.0 104.748863 4382.0 104.756416 17273.0 105.033447 22348230.0 105.312431 8542.0 118.064842 18756.0 123.04406 32017.0 133.028198 71426.0 150.091339 6610.0 153.070679 5013.0 159.112381 4827.0 161.023117 209277.0 169.666138 4852.0 181.06395 21314.0 188.033615 32936.0 191.073151 5376.0 192.080429 18957.0 206.044373 288426.0 208.075684 8519.0 209.060532 28955.0 211.074936 28230.0 220.07489 24219.0 234.039413 103139.0 236.070389 69282.0 239.069931 90952.0 248.070801 62937.0 264.064301 10154.0 266.080841 112321.0 294.07547 7459413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125072 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125072 SCANS=22636 50.751789 2254.0 53.038841 2568.0 55.054729 41855.0 56.704731 2655.0 57.07029 17938.0 65.404297 2602.0 67.054604 53848.0 69.066391 4876.0 69.070236 80709.0 71.085999 4450.0 79.05442 46932.0 81.064751 4828.0 81.070053 119064.0 82.398888 3109.0 83.085701 37767.0 91.054237 36158.0 93.069923 115822.0 93.615868 2928.0 95.085533 251916.0 97.100998 18976.0 101.924843 3027.0 104.285522 3899.0 105.06974 118816.0 107.085381 192563.0 109.101067 129819.0 111.080688 2955.0 118.652786 2540.0 119.085411 189514.0 121.101067 136803.0 123.116837 53626.0 125.095268 3231.0 130.31926 2962.0 131.085632 19483.0 133.100952 155704.0 133.11203 6129.0 135.116669 91589.0 136.209396 3785.0 137.132401 23891.0 139.798965 2894.0 145.101257 21528.0 146.108566 3411.0 147.116653 149415.0 149.132309 69922.0 153.090698 20860.0 157.970108 4452.0 159.116714 23034.0 161.132187 89485.0 163.147751 53264.0 165.127045 2971.0 167.106339 5362.0 171.886444 2883.0 173.132111 19918.0 174.141388 3444.0 175.148026 45243.0 177.163193 24853.0 187.148163 14566.0 189.163467 192714.0 191.179047 249874.0 199.148804 3962.0 201.163528 43801.0 203.179138 302731.0 205.194763 67682.0 207.13559 3071.0 207.174179 3490.0 213.163559 4841.0 215.179367 18988.0 217.194122 51434.0 221.153015 3397.0 221.189178 14425.0 229.194214 4810.0 231.173523 5094.0 231.21022 16226.0 235.168427 24084.0 241.194504 4707.0 243.209976 4295.0 245.225647 17592.0 247.168884 20145.0 249.184143 74928.0 257.225861 3924.0 261.184387 16934.0 266.965698 2710.0 269.224274 3404.0 275.201599 3474.0 393.350494 33086.0 439.356049 195882.0 459.284668 3052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125073 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125073 SCANS=22637 55.05471 43099.0 57.070351 17053.0 57.595188 2759.0 67.054558 72759.0 69.070183 86290.0 71.08593 4182.0 79.054321 49306.0 81.070068 146769.0 83.085678 43507.0 91.054283 46981.0 93.069878 138916.0 95.085487 274080.0 97.101173 29870.0 105.069763 133583.0 107.08535 234013.0 109.101021 187259.0 111.11618 4183.0 119.085373 251633.0 121.101021 178532.0 123.116653 63145.0 131.085297 21184.0 133.101028 200383.0 135.116608 116231.0 137.059509 3823.0 137.132431 24464.0 139.074829 6283.0 142.681793 2958.0 143.085938 3996.0 145.100662 32966.0 147.103455 5987.0 147.116623 183053.0 149.132385 73679.0 150.991394 2976.0 153.0905 19014.0 157.100586 5201.0 159.11673 23414.0 160.124451 4846.0 161.132248 102951.0 163.147781 61122.0 165.089752 4073.0 167.105865 16778.0 170.832199 3160.0 171.116058 4617.0 173.131958 20530.0 175.147659 60288.0 177.163818 31333.0 179.107162 3950.0 187.14772 20720.0 189.163452 226818.0 191.179108 319168.0 201.163391 62631.0 203.179184 393388.0 205.194672 85619.0 207.137512 5127.0 207.174179 5692.0 213.163162 4920.0 215.179321 28002.0 217.158585 3888.0 217.194839 60346.0 221.152161 3716.0 221.188889 20820.0 226.412872 3424.0 229.194244 4875.0 231.174011 15623.0 231.210693 24269.0 235.168777 37773.0 243.212219 4414.0 245.225525 16205.0 247.168289 26229.0 249.184601 102344.0 249.213562 4911.0 257.225006 3933.0 261.18454 7296.0 393.349792 42638.0 439.35611 250885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125074 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125074 SCANS=22638 50.123569 2234.0 51.347252 2116.0 58.933929 2312.0 71.641701 2430.0 82.408234 3082.0 160.388321 2423.0 245.317688 2703.0 258.55957 2827.0 272.208466 2774.0 355.245972 2708.0 457.35965 172320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125075 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125075 SCANS=22639 73.969543 2849.0 75.413116 2815.0 88.447937 2349.0 92.397797 2912.0 103.055161 2771.0 108.044647 2453.0 112.985939 9891.0 115.621002 2592.0 136.236557 3216.0 150.426727 2480.0 179.315704 2431.0 219.50264 2463.0 407.332703 15030.0 455.353424 973860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125076 PEPMASS=457.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125076 SCANS=22640 58.233101 2454.0 64.076378 2370.0 67.054443 5313.0 69.070007 9112.0 75.864182 2704.0 79.054283 3885.0 81.070091 21418.0 83.085228 2959.0 91.053833 4234.0 92.37825 4665.0 93.069733 12717.0 95.085403 38309.0 105.069656 12681.0 107.085503 23919.0 109.101257 24094.0 112.269142 2580.0 118.65519 2614.0 119.085716 20241.0 121.101097 18868.0 123.116318 3771.0 126.834633 2547.0 126.962334 2527.0 129.511505 2256.0 133.101105 12828.0 135.116394 12658.0 136.216125 2668.0 147.116669 5484.0 149.132263 9548.0 161.131927 5148.0 163.147629 16637.0 175.147659 10113.0 177.162979 10758.0 189.163086 18360.0 191.179016 14266.0 203.179337 20763.0 221.189087 4986.0 231.209793 3003.0 284.015839 3241.0 393.352997 3066.0 411.361237 56639.0 439.356659 19131.0 457.363251 3950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125077 PEPMASS=501.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=OLEANOLIC ACID CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 INCHIAUX=MIJYXULNPSFWEK-GTOFXWBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125077 SCANS=22641 59.0009 2591.0 73.53215 3210.0 79.432198 2545.0 84.357819 2703.0 94.245354 3186.0 118.670151 2908.0 137.575516 2308.0 157.991913 2618.0 190.891449 2943.0 369.854309 2757.0 455.355591 35829.0 455.787018 2767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125078 PEPMASS=588.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methy l-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H29BrClNO6/c1-4-36-23-14-18(11-20(29)27(23)33)25-24(28(34)37-10-9-35-3)15(2)31-21-12-17(13-22(32)26(21)25)16-5-7-19(30)8-6-16/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3 INCHIAUX=SEDHYIFVHXUKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125078 SCANS=22642 82.803497 3675.0 104.298813 3860.0 106.029633 6154.0 111.000107 3936.0 118.670853 3752.0 144.044998 20147.0 146.024628 22763.0 149.047363 36506.0 158.060699 30122.0 160.040588 5302.0 174.019333 7801.0 181.037354 35980.0 185.931717 423023.0 186.939514 221273.0 188.035614 8569.0 188.628662 3639.0 201.927475 7747.0 208.097687 78080.0 214.971207 69714.0 226.054153 3745.0 231.009048 4869.0 238.051514 15596.0 240.05838 6400.0 242.072784 3939.0 252.058533 18857.0 254.037567 140804.0 258.031342 5464.0 259.040802 18805.0 260.092163 165521.0 268.052795 115372.0 270.068878 109779.0 270.099854 6989.0 272.047394 23698.0 284.048309 17211.0 296.047882 22786.0 298.027802 35762.0 298.06076 4086.0 330.088043 3383.0 332.085663 8508.0 346.06369 6960.0 347.071655 5951.0 357.077026 53121.0 361.049652 4320.0 372.100372 173178.0 374.05661 14639.0 375.066772 23448.0 376.074036 8441.0 402.052673 7961.0 403.054962 10882.0 404.070648 12628.0 442.298218 3574.0 442.36438 5065.0 453.986298 35626.0 455.999268 41593.0 465.987488 6119.0 467.963013 35500.0 481.979889 15761.0 512.025696 6744.0 544.019043 7420.0 559.042419 6040.0 588.079346 3239266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125079 PEPMASS=590.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methy l-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H29BrClNO6/c1-4-36-23-14-18(11-20(29)27(23)33)25-24(28(34)37-10-9-35-3)15(2)31-21-12-17(13-22(32)26(21)25)16-5-7-19(30)8-6-16/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3 INCHIAUX=SEDHYIFVHXUKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125079 SCANS=22643 122.060028 44338.0 132.043823 3890.0 132.080627 12431.0 134.060349 3451.0 150.05484 274981.0 158.060928 6387.0 160.038803 32982.0 164.069534 5442.0 176.071014 23125.0 178.049728 928369.0 186.054977 6425.0 192.064682 23159.0 204.065109 83658.0 205.36087 3284.0 212.070923 6110.0 220.991425 3214.0 240.066193 28622.0 241.07193 4406.0 267.052002 4834.0 268.059448 36409.0 270.067261 37458.0 281.03125 3494.0 298.062531 72795.0 316.072998 1317837.0 319.989349 4056.0 330.088287 16903.0 350.092468 12886.0 352.394684 4210.0 359.423645 3432.0 374.114868 1311332.0 377.081238 7525.0 378.08783 21616.0 391.059021 4328.0 406.082916 44761.0 418.118286 4221.0 440.00354 4943.0 455.996887 17359.0 467.99881 17467.0 469.976501 3529.0 483.992096 4480.0 485.000549 20055.0 486.009644 6516.0 496.510803 4444.0 514.041016 217639.0 522.148743 25145.0 590.07312 13921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125080 PEPMASS=612.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methy l-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H29BrClNO6/c1-4-36-23-14-18(11-20(29)27(23)33)25-24(28(34)37-10-9-35-3)15(2)31-21-12-17(13-22(32)26(21)25)16-5-7-19(30)8-6-16/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3 INCHIAUX=SEDHYIFVHXUKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125080 SCANS=22644 92.381958 3777.0 94.78537 2921.0 120.878647 4013.0 155.306961 3289.0 308.059235 3306.0 346.718445 3415.0 351.940277 3000.0 352.941315 3597.0 374.114319 3458.0 406.080139 3331.0 516.04071 6186.0 517.039551 4074.0 574.037598 6496.0 612.075012 2317593.0 653.101501 16841.0 1075.276245 4107.0 1234.664062 3259.0 1264.354736 3498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125081 PEPMASS=634.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-methoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methy l-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1cc(C2C(C(=O)OCCOC)=C(C)NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(Br)c1O INCHI=InChI=1S/C28H29BrClNO6/c1-4-36-23-14-18(11-20(29)27(23)33)25-24(28(34)37-10-9-35-3)15(2)31-21-12-17(13-22(32)26(21)25)16-5-7-19(30)8-6-16/h5-8,11,14,17,25,31,33H,4,9-10,12-13H2,1-3H3 INCHIAUX=SEDHYIFVHXUKLC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125081 SCANS=22645 92.394371 3647.0 104.30307 3943.0 105.834419 2580.0 176.324814 2730.0 185.932098 6386.0 208.164322 2980.0 430.562622 2861.0 477.866089 3462.0 565.39856 4085.0 588.077759 54360.0 840.015442 3308.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125082 PEPMASS=277.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-formyl-2,6-dimethoxyphenyl furan-2-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1ccco1 INCHI=InChI=1S/C14H12O6/c1-17-11-6-9(8-15)7-12(18-2)13(11)20-14(16)10-4-3-5-19-10/h3-8H,1-2H3 INCHIAUX=KUUWHOQKHVMZDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125082 SCANS=22646 55.26796 2480.0 58.778801 2539.0 64.869499 2355.0 66.307022 2592.0 83.013206 16852.0 84.959969 18990.0 90.933357 2381.0 95.012932 2959511.0 95.253067 3543.0 97.750687 2525.0 113.023293 4813.0 157.992981 2487.0 181.050278 3318.0 209.044159 4243.0 230.956055 3067.0 249.076416 15276.0 277.069824 28084.0 277.140808 5745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125083 PEPMASS=299.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-formyl-2,6-dimethoxyphenyl furan-2-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=O)cc(OC)c1OC(=O)c1ccco1 INCHI=InChI=1S/C14H12O6/c1-17-11-6-9(8-15)7-12(18-2)13(11)20-14(16)10-4-3-5-19-10/h3-8H,1-2H3 INCHIAUX=KUUWHOQKHVMZDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125083 SCANS=22647 50.47567 1822.0 84.960052 4371.0 95.012993 11751.0 158.006317 2597.0 176.04512 3136.0 204.039536 4160.0 247.867996 2415.0 271.057404 32509.0 299.053345 23789.0 299.110291 2963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125084 PEPMASS=406.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(C)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C25H21NO3/c1-3-28-20-14-12-19(13-15-20)24(27)21(16-18-10-8-17(2)9-11-18)25-26-22-6-4-5-7-23(22)29-25/h4-16H,3H2,1-2H3/b21-16- INCHIAUX=BBPBSGWBOORDDN-PGMHBOJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125084 SCANS=22648 61.44899 2525.0 70.737 2600.0 73.732597 2579.0 78.804283 2646.0 82.3927 3256.0 83.492393 2813.0 92.371407 3023.0 104.277771 4236.0 136.200043 2603.0 196.098495 2703.0 228.219604 2703.0 406.141083 1629902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125085 PEPMASS=384.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(C)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C25H21NO3/c1-3-28-20-14-12-19(13-15-20)24(27)21(16-18-10-8-17(2)9-11-18)25-26-22-6-4-5-7-23(22)29-25/h4-16H,3H2,1-2H3/b21-16- INCHIAUX=BBPBSGWBOORDDN-PGMHBOJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125085 SCANS=22649 65.039124 63971.0 65.283028 2935.0 73.944183 3182.0 77.644669 3016.0 93.033798 24233.0 101.411888 3091.0 104.270912 5082.0 111.044312 36147.0 115.054428 37867.0 116.062187 5026.0 119.050133 4214.0 121.028557 31017.0 132.056824 37585.0 136.196381 3192.0 142.065048 5793.0 149.059708 17211.0 152.063065 3607.0 154.078339 3633.0 155.085358 4111.0 166.064514 5052.0 169.10141 13177.0 178.078262 16735.0 179.069885 4648.0 179.085571 128406.0 179.623978 3195.0 181.064713 15055.0 182.072678 129456.0 190.065308 19490.0 191.073135 100192.0 192.094299 3189.0 195.080322 5897.0 196.088562 34722.0 197.096268 185336.0 204.08168 23360.0 205.090103 20780.0 206.09639 71834.0 207.091705 14255.0 208.075867 3266.0 210.104263 14390.0 212.070038 7401.0 219.068161 35096.0 225.127426 154518.0 233.083008 44530.0 234.0914 2782042.0 235.061813 3826.0 236.070999 11679.0 240.101852 5348.0 246.431198 3199.0 252.101959 320894.0 262.085938 81909.0 262.114746 4226.0 264.065796 29648.0 280.09668 1039987.0 292.096191 14981.0 357.068542 3451.0 368.590454 3895.0 384.159027 791223.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125086 PEPMASS=346.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Amino-6-chloropurine-9-riboside CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc2c(ncn2C2OC(CO)C(O)C2O)c(Cl)[nH]1 INCHI=InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 INCHIAUX=TXWHPSZYRUHEGT-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125086 SCANS=22650 52.548309 2636.0 54.89101 2261.0 60.552189 2870.0 65.928642 2623.0 66.009178 16929.0 74.655441 2372.0 75.286209 2676.0 80.339127 2341.0 92.39592 2888.0 105.020462 6460.0 107.036499 3038.0 118.158478 2699.0 131.896545 2433.0 132.031281 513688.0 136.237915 3620.0 168.00798 2420966.0 208.828644 10188.0 280.896729 3333.0 300.048401 21993.0 346.054871 3533.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125087 PEPMASS=302.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-6-chloropurine-9-riboside CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc2c(ncn2C2OC(CO)C(O)C2O)c(Cl)[nH]1 INCHI=InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 INCHIAUX=TXWHPSZYRUHEGT-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125087 SCANS=22651 55.018379 11514.0 55.93483 5907.0 57.03397 21582.0 61.0112 3614.0 62.018909 55216.0 66.751801 2585.0 69.033791 14739.0 71.01313 4240.0 71.929619 5760.0 72.888 2385.0 72.937508 5357.0 73.028648 12024.0 73.748253 2343.0 74.03653 2416.0 85.028549 11042.0 90.947701 4851.0 92.391747 3262.0 93.173737 2639.0 95.765823 3050.0 97.028267 4693.0 102.090874 3076.0 104.297363 3191.0 107.035049 12447.0 116.909317 2527.0 118.670914 3456.0 118.924873 2690.0 122.41674 3086.0 131.745819 2415.0 133.049332 5261.0 134.046082 464583.0 150.951279 3573.0 170.022781 2510549.0 178.946518 3249.0 182.02301 11688.0 208.22052 2484.0 215.362259 2919.0 223.943436 72811.0 241.954468 5719.0 248.033157 4209.0 258.302948 3423.0 266.042816 10045.0 284.054626 4694.0 302.064728 47073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125088 PEPMASS=336.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Amino-6-chloropurine-9-riboside CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc2c(ncn2C2OC(CO)C(O)C2O)c(Cl)[nH]1 INCHI=InChI=1S/C10H12ClN5O4/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5-,6-,9-/m1/s1 INCHIAUX=TXWHPSZYRUHEGT-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125088 SCANS=22652 54.792439 1967.0 87.279793 2428.0 104.312828 2528.0 123.62661 2746.0 132.031387 4601.0 136.988373 2191.0 168.008331 45743.0 181.898483 3626.0 203.162354 2204.0 226.876617 2874.0 243.880219 36044.0 261.890503 66514.0 279.902649 4741.0 289.885803 12926.0 307.895569 12674.0 336.026947 16595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125089 PEPMASS=454.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl] acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O5/c1-31-20-7-6-15(12-18(20)24)25-21(28)14-27-19-5-3-2-4-16(19)17(13-22(27)29)23(30)26-8-10-32-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,28) INCHIAUX=QCXXMJWBQXJHIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125089 SCANS=22653 61.547798 2923.0 71.316933 2616.0 86.061028 34089.0 116.050507 6531.0 128.050674 170947.0 130.066376 48616.0 132.009323 15440.0 140.998825 57226.0 142.066437 3863.0 144.045624 84860.0 146.061295 38346.0 150.065826 2516.0 156.023376 3750.0 156.045715 57479.0 156.081772 5541.0 157.053513 73064.0 158.024979 5746.0 158.061356 69388.0 161.598267 2890.0 167.985992 363870.0 172.04071 57282.0 174.056549 24522.0 176.036346 13014.0 183.032883 10671.0 183.092087 3326.0 184.040543 289529.0 185.048187 13362.0 188.035599 3442.0 200.03479 5607.0 202.050735 22553.0 228.103607 3554.0 229.098343 41539.0 243.114777 5533.0 245.091904 4075.0 257.093384 167179.0 271.109131 157551.0 273.087677 46477.0 297.088257 80759.0 297.122986 4992.0 326.425903 3482.0 393.910736 3464.0 439.095093 41638.0 454.118103 577709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125090 PEPMASS=456.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl] acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O5/c1-31-20-7-6-15(12-18(20)24)25-21(28)14-27-19-5-3-2-4-16(19)17(13-22(27)29)23(30)26-8-10-32-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,28) INCHIAUX=QCXXMJWBQXJHIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125090 SCANS=22654 70.029167 70707.0 84.141823 2595.0 86.060364 2607.0 86.552109 2533.0 90.975166 2825.0 92.371277 3340.0 100.068169 3309.0 100.075661 99804.0 104.279373 2824.0 114.054916 183448.0 121.426964 3245.0 128.049484 6295.0 129.069229 2858.0 130.065613 19088.0 132.044357 31494.0 133.052353 20507.0 144.535736 2820.0 156.044754 27865.0 156.080566 16535.0 158.059814 40688.0 161.046402 3100.0 183.092438 4095.0 183.995697 2737.0 186.054886 52292.0 195.091309 2732.0 199.08606 14169.0 215.118286 5786.0 227.117722 16654.0 243.112518 11501.0 255.113235 2885.0 259.107361 220449.0 271.10733 229232.0 299.102112 630355.0 312.132965 5277.0 319.104248 2787.0 369.043671 10622.0 436.127808 9982.0 438.122711 29978.0 445.125854 5385.0 456.128296 45114.0 459.999786 2866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125091 PEPMASS=500.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl] acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O5/c1-31-20-7-6-15(12-18(20)24)25-21(28)14-27-19-5-3-2-4-16(19)17(13-22(27)29)23(30)26-8-10-32-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,28) INCHIAUX=QCXXMJWBQXJHIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125091 SCANS=22655 60.54826 2864.0 66.75309 2913.0 82.412323 3261.0 86.945923 2296.0 101.467697 2529.0 118.672432 2593.0 128.050888 10636.0 140.999023 3176.0 152.557129 2650.0 156.0457 2913.0 157.05394 4372.0 158.062103 2698.0 167.986115 29565.0 172.040756 4380.0 184.041061 16206.0 186.14682 2503.0 208.03418 10744.0 257.094971 14781.0 271.109436 3521.0 303.221863 2526.0 454.118134 76343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125092 PEPMASS=478.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl] acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O5/c1-31-20-7-6-15(12-18(20)24)25-21(28)14-27-19-5-3-2-4-16(19)17(13-22(27)29)23(30)26-8-10-32-11-9-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,28) INCHIAUX=QCXXMJWBQXJHIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125092 SCANS=22656 53.98695 2673.0 56.000568 2596.0 56.965271 21415.0 71.306 2914.0 104.282112 2944.0 105.072128 2662.0 129.532059 2662.0 157.965988 2910.0 176.001678 5476.0 194.012115 21566.0 204.033493 5126.0 216.033218 12515.0 234.043335 47500.0 248.0224 3607.0 252.05423 16339.0 285.091248 18344.0 299.068939 3274.0 301.084686 24199.0 303.101898 10525.0 317.081421 11441.0 335.092407 6264.0 349.048553 3507.0 357.07843 2697.0 450.113495 39867.0 460.1073 4009.0 468.121094 22491.0 473.13147 3807.0 474.305634 3111.0 478.113373 1273175.0 496.122894 5825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125093 PEPMASS=169.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gallic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125093 SCANS=22657 56.597191 2541.0 65.002663 2986.0 67.018509 66665.0 67.326797 2682.0 68.997833 15788.0 69.034187 426919.0 71.013344 4380.0 79.018517 62459.0 80.026367 13563.0 81.034348 71335.0 82.406883 2784.0 83.013557 33002.0 85.029167 12644.0 95.013687 137603.0 97.029373 330798.0 107.013733 40416.0 108.021584 12971.0 123.008728 57055.0 124.016563 113529.0 124.660583 4156.0 124.926323 5044.0 125.024391 6675085.0 125.388237 4185.0 155.270081 2911.0 169.014359 2603343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125094 PEPMASS=169.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gallic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125094 SCANS=22658 50.46682 2331.0 67.018539 10239.0 69.034172 74362.0 71.68737 1983.0 73.952164 2168.0 79.018669 4455.0 81.034218 8205.0 82.394493 2240.0 82.400299 2081.0 83.013634 3792.0 95.013748 22417.0 97.02951 50557.0 107.013977 8856.0 112.447243 2292.0 123.008797 12267.0 124.016602 22522.0 125.024437 1051148.0 169.01445 312488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125095 PEPMASS=171.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gallic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125095 SCANS=22659 50.5187 1934.0 55.054649 18215.0 55.934978 14998.0 58.22271 2099.0 66.73658 2826.0 68.904892 2325.0 69.03376 3819.0 72.044739 112140.0 72.091164 2187.0 72.910622 2314.0 72.937599 2329.0 79.017776 2376.0 79.227654 2244.0 80.002617 2000.0 81.03373 62803.0 82.387978 2062.0 83.08577 28220.0 85.101334 2032.0 88.907852 3232.0 88.952637 15212.0 88.968529 3468.0 89.071098 89734.0 92.367523 2183.0 96.020493 12212.0 97.028229 3254.0 107.012627 74291.0 109.028389 136799.0 125.023277 73062.0 127.038918 128853.0 128.950394 30351.0 135.00737 10173.0 141.970291 3595.0 146.961487 15835.0 147.94516 8243.0 153.018158 119114.0 171.028473 63690.0 171.099167 13033.0 171.133072 3596.0 171.149048 101493.0 243.540451 2382.0 265.239044 2209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125096 PEPMASS=153.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gallic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125096 SCANS=22660 55.069439 2181.0 69.03373 5076.0 69.070213 3662.0 70.942238 20681.0 78.997231 2397.0 79.018112 66673.0 79.054176 2166.0 82.39624 2071.0 87.007309 3056.0 88.95224 10347.0 95.085373 7415.0 97.007446 15496.0 97.028351 16826.0 97.064812 12386.0 104.283783 2562.0 107.012733 26982.0 109.101067 3658.0 111.968369 20342.0 125.001968 4113.0 125.023216 38092.0 129.978638 8870.0 141.969452 2270.0 143.022202 3419.0 143.033813 61833.0 151.825607 1935.0 153.017929 232375.0 153.029617 22698.0 153.127182 13421.0 175.805832 1950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125097 PEPMASS=339.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gallic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c(O)c(O)c1 INCHI=InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) INCHIAUX=LNTHITQWFMADLM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125097 SCANS=22661 60.48576 1995.0 104.291069 2407.0 125.024261 25527.0 156.362595 2448.0 157.700134 2336.0 169.014099 23486.0 172.93103 2130.0 250.226227 2204.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125098 PEPMASS=308.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-5,7-dimethyl-2-(trichloromethyl)chroman-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c2c(c1)OC(N)(C(Cl)(Cl)Cl)CC2=O INCHI=InChI=1S/C12H12Cl3NO2/c1-6-3-7(2)10-8(17)5-11(16,12(13,14)15)18-9(10)4-6/h3-4H,5,16H2,1-2H3 INCHIAUX=SUXXSHIJUBVHBQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125098 SCANS=22662 53.039051 28713.0 54.315262 2542.0 60.04924 2662.0 60.83427 2445.0 66.754646 2773.0 90.329582 3111.0 91.054329 94931.0 92.105011 2745.0 93.069977 113039.0 95.049133 12018.0 113.974113 57398.0 121.06472 112858.0 121.074532 3251.0 121.955559 20601.0 122.939857 30044.0 130.921509 6684.0 139.075653 5192.0 149.059616 3414795.0 149.950668 108617.0 150.958771 4664.0 157.932434 332225.0 185.927277 378270.0 193.989838 2997.0 227.003082 3805.0 255.020844 4182.0 290.973999 3954.0 308.000061 399516.0 543.889954 3425.0 608.144226 3296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125099 PEPMASS=649.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-iodo-2,4-dioxo(1,3-dihydropyrimidinyl))-4-(4-methylphenylcarbonyloxy)-5-[ (4-methylphenylcarbonyloxy)methyl]oxolan-3-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(C)cc2)OC1n1cc(I)c(O)nc1=O INCHI=InChI=1S/C27H25IN2O9/c1-14-4-8-17(9-5-14)25(33)36-13-20-21(39-26(34)18-10-6-15(2)7-11-18)22(37-16(3)31)24(38-20)30-12-19(28)23(32)29-27(30)35/h4-12,20-22,24H,13H2,1-3H3,(H,29,32,35) INCHIAUX=NRUPRHFQGBCWJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125099 SCANS=22663 52.834648 3108.0 53.03904 3586.0 55.018349 5134.0 65.039009 103139.0 67.054604 44485.0 69.03392 28915.0 73.944527 4442.0 85.546783 3074.0 91.054382 297115.0 93.070007 6050.0 95.049133 16390.0 97.028519 552774.0 104.271942 3379.0 109.06472 52626.0 117.867661 3439.0 119.049217 2407557.0 139.039047 266119.0 164.733551 3309.0 215.070145 252225.0 241.722107 3251.0 254.94754 3492.0 316.941528 4936.0 411.143585 130893.0 515.971558 4095.0 522.967529 3429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125100 PEPMASS=671.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(5-iodo-2,4-dioxo(1,3-dihydropyrimidinyl))-4-(4-methylphenylcarbonyloxy)-5-[ (4-methylphenylcarbonyloxy)methyl]oxolan-3-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(C)cc2)OC1n1cc(I)c(O)nc1=O INCHI=InChI=1S/C27H25IN2O9/c1-14-4-8-17(9-5-14)25(33)36-13-20-21(39-26(34)18-10-6-15(2)7-11-18)22(37-16(3)31)24(38-20)30-12-19(28)23(32)29-27(30)35/h4-12,20-22,24H,13H2,1-3H3,(H,29,32,35) INCHIAUX=NRUPRHFQGBCWJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125100 SCANS=22664 57.247341 3162.0 57.348431 2927.0 59.937649 3141.0 64.977676 7823.0 65.038986 47699.0 67.054733 11953.0 69.033897 34461.0 91.054352 134947.0 95.048767 4889.0 97.028473 475111.0 109.064743 18679.0 119.049149 1098002.0 137.060791 3784.0 139.039001 111719.0 154.960846 3508.0 213.027664 4734.0 215.070068 94280.0 255.062927 3791.0 260.912598 163828.0 273.936432 23745.0 297.072845 138677.0 301.938965 3734.0 316.942719 12390.0 338.923798 14976.0 349.079102 5951.0 411.14444 53362.0 433.124969 621122.0 474.147736 4832.0 474.976257 27546.0 534.995544 18474.0 589.04364 18900.0 611.027893 62433.0 671.049133 769736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125101 PEPMASS=647.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(5-iodo-2,4-dioxo(1,3-dihydropyrimidinyl))-4-(4-methylphenylcarbonyloxy)-5-[ (4-methylphenylcarbonyloxy)methyl]oxolan-3-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(C)cc2)OC1n1cc(I)c(O)nc1=O INCHI=InChI=1S/C27H25IN2O9/c1-14-4-8-17(9-5-14)25(33)36-13-20-21(39-26(34)18-10-6-15(2)7-11-18)22(37-16(3)31)24(38-20)30-12-19(28)23(32)29-27(30)35/h4-12,20-22,24H,13H2,1-3H3,(H,29,32,35) INCHIAUX=NRUPRHFQGBCWJJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125101 SCANS=22665 55.50016 2925.0 59.013439 868561.0 60.631069 3464.0 66.746048 4335.0 92.379204 4540.0 102.956558 22093.0 105.865646 3443.0 112.98558 12573.0 123.231453 2932.0 126.669678 2863.0 126.904961 39825.0 135.045074 70666.0 145.119186 2990.0 145.412613 3132.0 153.298904 2832.0 196.643814 2915.0 223.661331 2661.0 223.924332 3202.0 236.916229 50368.0 238.931686 11391.0 281.577637 2869.0 306.920624 13410.0 450.977539 3790.0 587.035339 26927.0 673.90155 3350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125102 PEPMASS=219.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Zerumbone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CCC(C)(C)C=CC(=O)C(C)=CCC1 INCHI=InChI=1S/C15H22O/c1-12-6-5-7-13(2)14(16)9-11-15(3,4)10-8-12/h7-9,11H,5-6,10H2,1-4H3/b11-9+,12-8+,13-7+ INCHIAUX=GIHNTRQPEMKFKO-SKTNYSRSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125102 SCANS=22666 53.039169 11323.0 55.018421 3155.0 55.054691 44623.0 56.094181 2728.0 56.965359 10625.0 57.034061 13573.0 57.070431 48043.0 59.04958 32484.0 65.039177 12529.0 67.054611 207999.0 69.033897 61448.0 69.070236 233493.0 69.944748 2452.0 71.049568 20894.0 73.955948 3645.0 79.049133 3058.0 79.054466 115944.0 81.070129 543472.0 83.049294 40302.0 83.085709 54322.0 85.064713 10635.0 89.541763 2717.0 91.054329 92753.0 92.384338 3025.0 93.069962 198169.0 95.049217 57996.0 95.085579 320265.0 97.064796 52708.0 97.101357 19117.0 103.054413 3595.0 104.287354 2761.0 105.069817 162578.0 107.049377 6747.0 107.085426 233043.0 109.057617 2647.0 109.064743 244357.0 109.10112 282994.0 111.080276 37361.0 111.116882 26502.0 111.124817 2761.0 117.069672 26692.0 119.085487 137828.0 121.06469 148462.0 121.074562 5729.0 121.101112 183762.0 122.072647 3129.0 123.08033 91453.0 123.116699 309438.0 125.096031 84904.0 129.069504 5736.0 130.07782 12201.0 131.085571 54713.0 131.095566 4028.0 133.101074 101464.0 135.080383 146928.0 135.116714 107454.0 136.216888 4015.0 137.095963 44054.0 139.111404 3842.0 143.085159 4711.0 144.093491 18437.0 145.101059 113864.0 145.113785 4732.0 146.082214 3012.0 146.108795 3251.0 147.116882 69962.0 148.088959 2892.0 149.095978 322712.0 149.131973 28118.0 150.104233 4568.0 151.111679 242166.0 157.101288 4630.0 157.313171 2878.0 157.982483 3604.0 159.116806 111613.0 161.096512 12475.0 161.132217 86289.0 161.146301 4790.0 162.103882 3475.0 163.111618 169360.0 163.14798 18378.0 172.952881 4203.0 173.083832 19371.0 173.131714 29887.0 175.148163 19116.0 175.586197 5374.0 176.120087 12579.0 177.127121 68598.0 177.163681 15951.0 184.590775 16849.0 186.14122 3766.0 187.095154 3231.0 191.14238 26839.0 191.179276 35544.0 196.099167 5771.0 201.16362 108657.0 219.174057 896379.0 226.102676 3054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125103 PEPMASS=452.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=MJOFGXPNQSLLCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125103 SCANS=22667 59.832932 2655.0 62.715389 2627.0 66.749184 3239.0 73.850571 3156.0 73.959023 2950.0 74.400711 2820.0 78.918793 240266.0 89.92057 3107.0 92.385933 3060.0 111.621117 2913.0 116.051353 2888.0 118.666878 3127.0 118.817917 3049.0 128.050674 490985.0 130.065979 4111.0 131.037735 6140.0 138.00975 2875.0 142.066452 29480.0 144.045609 81751.0 146.061401 58594.0 156.045654 100659.0 157.053436 165107.0 158.024765 12087.0 158.062225 4177.0 167.061615 18874.0 169.077957 21553.0 169.961273 91135.0 172.040527 126590.0 174.056061 32594.0 176.035538 14447.0 181.077011 4316.0 183.032028 10337.0 183.093185 24406.0 184.040482 433654.0 185.048233 17223.0 185.072495 4754.0 195.054626 4599.0 195.092316 6526.0 209.108536 4436.0 211.124237 12662.0 212.035049 4105.0 212.10881 5767.0 213.103439 72365.0 223.087677 31887.0 225.103195 6925.0 227.119476 41814.0 229.097122 4525.0 241.098511 393001.0 255.114304 124874.0 257.093231 89193.0 273.124512 5139.0 281.058563 3199.0 281.093262 130182.0 452.062103 1015682.0 457.963379 3075.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125104 PEPMASS=454.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=MJOFGXPNQSLLCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125104 SCANS=22668 55.05476 39967.0 56.342899 2662.0 56.965111 2449.0 70.065651 25799.0 72.081223 3551.0 82.065231 11535.0 84.075157 3001.0 84.081039 177995.0 96.044167 17118.0 98.060127 290070.0 109.032867 2765.0 128.049271 22168.0 130.065125 41080.0 133.052002 12145.0 146.05928 5577.0 156.044724 22914.0 156.080948 4479.0 158.060135 69825.0 160.075394 10987.0 169.075958 41919.0 183.092133 4429.0 185.070404 6479.0 186.054871 124263.0 188.07164 4054.0 199.122467 10909.0 211.12291 37692.0 213.066284 11403.0 227.117584 16224.0 243.11261 269685.0 255.112656 318828.0 283.107452 708057.0 296.14035 6380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125105 PEPMASS=476.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=MJOFGXPNQSLLCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125105 SCANS=22669 76.705544 2588.0 92.368393 3543.0 101.421753 2668.0 106.519287 3022.0 116.236526 3075.0 124.155777 2551.0 140.035126 2532.0 146.061218 2634.0 156.510056 2709.0 166.788803 2663.0 218.097061 2745.0 226.801636 2760.0 476.057831 1526899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125106 PEPMASS=498.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12)N1CCCC1 INCHI=InChI=1S/C22H20BrN3O3/c23-15-6-5-7-16(12-15)24-20(27)14-26-19-9-2-1-8-17(19)18(13-21(26)28)22(29)25-10-3-4-11-25/h1-2,5-9,12-13H,3-4,10-11,14H2,(H,24,27) INCHIAUX=MJOFGXPNQSLLCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125106 SCANS=22670 53.531639 2747.0 67.505737 2407.0 73.957863 2587.0 89.55806 2668.0 92.385498 3029.0 128.050735 4128.0 184.040771 5171.0 215.446884 3013.0 241.098969 4061.0 343.339508 3029.0 452.060455 21740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125107 PEPMASS=577.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1327126 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2ccccc2-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)41-14-5-3-2-4-10(14)15-7-13(31)17-11(29)6-12(30)18(25(17)39-15)26-23(36)22(35)20(33)16(8-28)40-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27?/m0/s1 INCHIAUX=TWEOMCKJOCRJRY-MEZLEOFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125107 SCANS=22671 58.005531 6111.0 59.013481 39876.0 60.26873 2866.0 71.013634 31556.0 72.992706 17420.0 73.968384 4109.0 77.039589 3571.0 85.029518 25301.0 91.059433 2884.0 92.397034 3314.0 101.024193 4638.0 117.034622 206722.0 119.050819 3470.0 121.02964 3391.0 131.01384 31545.0 136.234467 4379.0 145.029663 3667.0 146.960037 5390.0 159.045593 4876.0 161.024704 25838.0 161.175888 3410.0 163.003159 7389.0 163.040131 27821.0 173.024384 126351.0 174.956238 5373.0 175.003723 213718.0 175.039871 4705.0 177.017868 3362.0 177.419724 3342.0 191.034348 4013.0 193.01384 3957.0 193.065521 6211.0 203.034332 4749.0 221.061005 14818.0 237.054901 10708.0 239.070633 7694.0 239.70575 3267.0 249.056061 24469.0 251.036652 5971.0 253.049927 5330.0 265.051331 24620.0 268.038452 3559.0 269.045441 38550.0 281.046722 41712.0 282.052887 19432.0 283.02832 6630.0 283.061493 150930.0 293.045776 1454792.0 295.059479 25529.0 297.039734 3429.0 304.914185 13437.0 311.056061 97042.0 314.042603 16374.0 323.056488 19188.0 335.057098 13722.0 341.06604 14341.0 413.088074 933159.0 457.114746 77975.0 577.157104 635410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125108 PEPMASS=579.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1327126 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2ccccc2-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)41-14-5-3-2-4-10(14)15-7-13(31)17-11(29)6-12(30)18(25(17)39-15)26-23(36)22(35)20(33)16(8-28)40-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27?/m0/s1 INCHIAUX=TWEOMCKJOCRJRY-MEZLEOFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125108 SCANS=22672 50.07967 3379.0 57.033932 6080.0 68.997162 4000.0 69.033829 4212.0 71.049217 17857.0 71.430206 3309.0 79.017937 16555.0 85.028641 49160.0 85.596428 3709.0 109.028107 5344.0 111.280548 3326.0 119.048943 20298.0 121.028427 150263.0 145.028351 13828.0 163.038818 15075.0 165.017609 20465.0 167.034546 4975.0 171.028824 8156.0 175.038956 4099.0 177.01825 4444.0 183.028122 17644.0 187.039291 5635.0 191.033585 4984.0 193.65004 3366.0 195.028427 6549.0 199.03833 4177.0 205.049561 6113.0 213.05394 23025.0 217.048935 48200.0 219.027679 4522.0 222.664658 3818.0 227.069626 5339.0 233.042923 8100.0 235.0578 4490.0 239.069519 4461.0 241.049377 6512.0 243.02681 6836.0 243.064651 27552.0 253.870438 3343.0 255.064194 37225.0 256.073395 48970.0 259.059875 24527.0 261.039825 32441.0 267.064392 6853.0 270.052002 6812.0 271.059692 88988.0 281.080109 5807.0 283.059753 752200.0 284.067505 435016.0 285.075897 39989.0 289.071075 4737.0 294.050537 3679.0 295.059784 160452.0 295.097107 5271.0 297.075348 212867.0 299.054443 5316.0 305.077148 4599.0 307.060394 7626.0 308.066956 41822.0 309.075012 71846.0 311.05426 15757.0 311.091614 5455.0 313.070099 931202.0 316.060455 24524.0 321.075562 7658.0 322.080292 3526.0 323.053833 25883.0 323.091278 217186.0 325.070312 60102.0 327.085754 21396.0 336.063202 3993.0 337.070129 172996.0 341.062317 4111.0 343.080688 29132.0 349.069458 13550.0 351.087158 35510.0 355.082092 13765.0 356.785522 4690.0 367.080688 51242.0 369.094116 4286.0 379.080109 37013.0 397.091492 80593.0 406.243408 4002.0 415.038116 4964.0 415.101654 161124.0 433.112427 1203031.0 459.128174 4824.0 579.169922 340706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125109 PEPMASS=601.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1327126 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2ccccc2-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)41-14-5-3-2-4-10(14)15-7-13(31)17-11(29)6-12(30)18(25(17)39-15)26-23(36)22(35)20(33)16(8-28)40-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27?/m0/s1 INCHIAUX=TWEOMCKJOCRJRY-MEZLEOFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125109 SCANS=22673 57.375721 2643.0 66.834053 2507.0 73.95134 2608.0 78.914093 2795.0 79.01165 2985.0 79.265961 2446.0 85.255997 2688.0 92.372849 3073.0 152.473984 2932.0 177.123764 2796.0 185.394913 3578.0 253.721191 3522.0 386.158508 3112.0 455.093109 24720.0 480.868134 3491.0 481.111053 10645.0 601.152527 466817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125110 PEPMASS=613.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1327126 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(Oc2ccccc2-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-9-19(32)21(34)24(37)27(38-9)41-14-5-3-2-4-10(14)15-7-13(31)17-11(29)6-12(30)18(25(17)39-15)26-23(36)22(35)20(33)16(8-28)40-26/h2-7,9,16,19-24,26-30,32-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,24+,26-,27?/m0/s1 INCHIAUX=TWEOMCKJOCRJRY-MEZLEOFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125110 SCANS=22674 61.642681 2574.0 73.240532 3182.0 82.416924 3163.0 84.842773 2732.0 104.799957 2480.0 117.624611 3072.0 213.306656 3715.0 220.680389 2914.0 233.979721 3211.0 241.335815 2633.0 293.045471 49189.0 307.196808 2675.0 331.617584 2802.0 413.088409 13463.0 441.158325 3237.0 577.061157 4921.0 577.156067 54208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125111 PEPMASS=297.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3cc(OC)ccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=PFMGWOVPHHEHAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125111 SCANS=22675 51.722858 2160.0 65.002907 11785.0 66.013863 2274.0 68.997864 10823.0 69.034393 4955.0 73.953758 3157.0 77.039467 2851.0 79.018593 15490.0 81.034393 11161.0 83.013687 18911.0 92.377167 2320.0 93.034523 9753.0 95.05014 5207.0 97.029358 25556.0 105.03463 2244.0 107.013878 11280.0 109.029533 3960.0 119.050377 2720.0 121.029488 30030.0 123.008919 5053.0 125.024277 46298.0 137.024246 20090.0 138.965225 2530.0 140.9104 2336.0 141.070786 5527.0 145.065948 20412.0 147.04512 9487.0 148.991333 2103.0 149.010483 2476.0 149.023972 9634.0 150.031647 3944.0 155.086945 3022.0 157.064667 2313.0 161.025604 2572.0 163.002914 4678.0 164.011444 3433.0 165.019623 26072.0 166.420151 2153.0 166.924316 3871.0 169.065811 14680.0 171.045166 43975.0 181.102859 3961.0 182.073975 3258.0 182.955109 3922.0 183.012299 39476.0 183.08136 31430.0 187.077988 3003.0 191.034271 5770.0 193.013916 12206.0 197.097534 9112.0 199.0755 4984.0 207.080887 2636.0 209.060669 4509.0 210.069092 11753.0 211.076523 12883.0 216.008423 4062.0 219.028564 8647.0 220.520737 2727.0 225.092651 23148.0 227.071365 23911.0 241.086472 3540.0 251.071381 4972.0 253.050812 4944.0 253.087051 2812.0 255.066345 5180.0 269.082642 30909.0 297.076752 506060.0 297.151825 55631.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125112 PEPMASS=299.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3',7-Dimethoxy-3-hydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(-c2oc3cc(OC)ccc3c(=O)c2O)c1 INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-4-10(8-11)17-16(19)15(18)13-7-6-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3 INCHIAUX=PFMGWOVPHHEHAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125112 SCANS=22676 55.01899 2376.0 57.030899 6232.0 57.033981 108829.0 68.997948 14146.0 79.021843 3641.0 81.033821 42290.0 83.013397 4024.0 85.028679 326855.0 91.055 3113.0 97.028847 9980.0 101.003593 5831.0 101.95005 13081.0 103.054543 15373.0 107.013206 15680.0 109.028481 48672.0 109.03624 2481.0 111.008057 17560.0 111.044594 2704.0 119.960381 4673.0 121.02861 35391.0 125.023422 53898.0 125.640671 2374.0 127.039062 5617.0 131.049377 29510.0 135.007523 3251.0 139.038956 9312.0 147.725021 2518.0 149.023026 29227.0 153.018311 42262.0 167.033676 14494.0 171.028839 61631.0 176.980576 2948.0 177.018265 41569.0 195.028809 794720.0 197.973709 6075.0 236.983231 11266.0 238.980408 13313.0 257.081482 5444.0 257.976776 2900.0 299.09021 678845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125113 PEPMASS=577.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rhoifolin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23?,24+,25+,26-,27+/m0/s1 INCHIAUX=RPMNUQRUHXIGHK-SMRHRDDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125113 SCANS=22677 51.568001 2768.0 55.73465 3174.0 59.762409 3305.0 63.023529 48959.0 63.337311 3566.0 65.002907 21436.0 68.5728 3457.0 71.013496 3301.0 83.013634 7536.0 93.034317 4655.0 105.034683 4337.0 107.01384 62415.0 117.034416 89511.0 118.669891 4186.0 146.961029 12437.0 148.0159 5322.0 149.024429 35901.0 149.996246 5031.0 151.003998 50995.0 157.065781 4443.0 159.045105 36449.0 161.024948 24679.0 167.050644 4182.0 169.065842 13327.0 171.044907 17962.0 172.054031 4104.0 174.956604 5548.0 181.066101 7342.0 183.045181 28360.0 184.052368 3989.0 187.121048 3466.0 191.803741 3415.0 195.044846 12160.0 196.052902 13347.0 197.060394 18269.0 199.040466 5679.0 200.049271 5147.0 201.05571 20532.0 211.039307 25728.0 212.048584 4316.0 213.056107 3957.0 224.048096 12709.0 225.055573 58732.0 227.036209 23465.0 236.725464 3501.0 239.035141 49173.0 240.042648 61433.0 259.377075 3503.0 267.03009 29695.0 268.037781 909339.0 269.045593 2472786.0 304.915466 6930.0 311.053284 5769.0 371.079437 3914.0 413.086487 13125.0 577.156738 1825885.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125114 PEPMASS=579.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Rhoifolin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23?,24+,25+,26-,27+/m0/s1 INCHIAUX=RPMNUQRUHXIGHK-SMRHRDDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125114 SCANS=22678 50.090229 3437.0 57.03405 7317.0 60.73138 3582.0 63.011921 3649.0 67.018227 44442.0 68.997513 21457.0 71.049522 50136.0 73.028603 8043.0 75.044403 4672.0 77.547546 3766.0 83.049263 3436.0 85.02314 4271.0 85.028572 87194.0 91.054176 27532.0 97.028343 4256.0 111.04335 4521.0 119.039803 6778.0 119.049141 161866.0 121.028221 54715.0 129.018082 15247.0 129.055252 14359.0 138.765884 3667.0 145.028519 51799.0 153.018188 400154.0 163.039444 40372.0 171.02887 73113.0 187.037674 6281.0 203.070953 14688.0 225.054062 30387.0 229.04808 25675.0 243.064407 28082.0 244.308304 3445.0 247.060196 7475.0 270.051025 4034.0 271.059753 7598009.0 417.397858 4148.0 433.113556 56504.0 579.169006 17523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125115 PEPMASS=623.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Rhoifolin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23?,24+,25+,26-,27+/m0/s1 INCHIAUX=RPMNUQRUHXIGHK-SMRHRDDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125115 SCANS=22679 60.85717 2502.0 64.823036 2560.0 104.300652 3987.0 164.736252 2665.0 268.037506 10755.0 269.045959 33177.0 330.327209 2997.0 368.646545 3061.0 577.156189 33323.0 604.34314 3767.0 623.160339 4009.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125116 PEPMASS=346.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-Nitrophenyl-alpha-galactopyranoside CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2 INCHIAUX=IFBHRQDFSNCLOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125116 SCANS=22680 59.013351 3361.0 68.997688 12448.0 72.992577 2715.0 82.396309 2701.0 87.008659 10566.0 101.024483 10716.0 104.282417 3126.0 108.02179 91337.0 115.972252 2553.0 116.929764 2216.0 118.649986 2539.0 119.035378 3778.0 121.0298 38483.0 122.025124 20222.0 138.019897 1368201.0 145.162796 2841.0 145.567673 2512.0 151.027786 52628.0 152.035294 5240.0 157.964417 2762.0 160.041031 39378.0 162.048447 2543.0 166.014603 2608.0 180.030487 79864.0 180.047501 3897.0 188.97905 2380.0 204.030777 11701.0 215.129211 2770.0 220.628143 2705.0 222.042236 14255.0 278.384644 3038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125117 PEPMASS=336.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-Nitrophenyl-alpha-galactopyranoside CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1 INCHI=InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2 INCHIAUX=IFBHRQDFSNCLOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125117 SCANS=22681 66.257492 2117.0 77.804764 3021.0 82.397789 2370.0 97.18354 2130.0 97.222687 2754.0 108.021889 9475.0 112.31842 2415.0 124.025162 2332.0 136.210831 2427.0 138.019852 310611.0 157.969849 2461.0 178.138657 2294.0 181.898193 4539.0 226.800095 2395.0 238.899277 2303.0 243.880264 40162.0 250.069321 2448.0 261.890717 77541.0 261.919922 4149.0 279.902374 2634.0 289.887299 10100.0 295.946472 2596.0 307.89743 9856.0 322.099213 2407.0 336.049164 3246.0 396.52124 2602.0 542.391479 2259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125118 PEPMASS=301.082 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,4S,5S,3R)-2,5-bis(3-pyridylcarbonyloxymethyl)-2-hydroxy-4-(3-pyridylcarbon yloxy)oxolan-3-yl pyridine-3-carboxylate CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(OCC1OC(O)(COC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1 INCHI=InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m0/s1 INCHIAUX=FUWFSXZKBMCSKF-INVAMZEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125118 SCANS=22682 50.015678 21122.0 51.02359 22799.0 55.018509 5114.0 68.049873 7331.0 69.034103 4211.0 73.947166 4285.0 78.034126 1798945.0 79.037453 46127.0 79.042198 8189.0 80.049744 345745.0 81.033813 52093.0 81.053223 5506.0 82.392433 5273.0 84.959961 4515.0 85.430923 3609.0 92.371193 6619.0 96.044449 623416.0 97.028816 14846.0 97.047668 15994.0 104.280357 3651.0 106.028717 5860056.0 107.025818 8054.0 107.03199 172758.0 109.019981 5063.0 109.028267 155695.0 110.031799 5405.0 111.031029 35918.0 113.946251 4125.0 119.060364 94097.0 124.039284 6792314.0 125.042824 191637.0 140.034058 18321.0 157.076828 4797.0 164.034012 20873.0 176.73671 4463.0 178.049301 3905.0 185.070557 20391.0 202.050095 41982.0 208.998917 6340.0 229.060425 141661.0 230.063416 6450.0 230.562439 4716.0 232.06012 355853.0 233.063126 17649.0 239.566223 7613.0 250.070847 34651.0 292.074646 7694.0 301.08139 2503370.0 301.582886 474122.0 321.595428 7485.0 335.68512 3610.0 337.080933 115860.0 338.083252 8299.0 355.09201 126795.0 356.093994 8587.0 373.101288 6785.0 478.046661 6955.0 478.124115 184828.0 479.125458 28378.0 496.134125 85368.0 497.139832 5611.0 573.248657 4201.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125119 PEPMASS=160.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=indole-3-acetaldehyde CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=CCc1c[nH]c2ccccc12 INCHI=InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2 INCHIAUX=WHOOUMGHGSPMGR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125119 SCANS=22683 52.668892 12371.0 57.12077 9280.0 59.69529 11506.0 79.347839 12182.0 91.054779 210211.0 105.070351 132605.0 115.054703 225360.0 117.057693 1001497.0 118.065552 8062304.0 130.065353 1027923.0 131.073303 794414.0 132.081039 2866064.0 133.064651 11084.0 142.065689 91370.0 145.052261 53074.0 159.062851 11063.0 160.075836 1576337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125120 PEPMASS=147.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citramalic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CC(=O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=XFTRTWQBIOMVPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125120 SCANS=22684 54.650959 21605.0 57.0341 623583.0 58.07645 20460.0 59.0135 181913.0 61.987701 18842.0 66.339653 19023.0 66.744118 22532.0 73.954498 24590.0 85.029343 1581400.0 87.008636 2807496.0 87.92527 19410.0 101.024384 23471.0 103.039963 222511.0 104.287781 23577.0 129.019333 308209.0 147.029922 735649.0 157.973038 22332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125121 PEPMASS=171.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Citramalic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CC(=O)O)C(=O)O INCHI=InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=XFTRTWQBIOMVPK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125121 SCANS=22685 51.239281 4398.0 55.055031 18491.0 58.957451 4185.0 61.05024 4654.0 72.045174 100096.0 83.086357 21029.0 89.071716 69617.0 95.257057 5069.0 118.637871 4232.0 125.021217 7930.0 136.19136 4692.0 171.013931 8956.0 171.027115 98766.0 171.099945 8379.0 171.149506 74929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125122 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-leucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125122 SCANS=22686 51.903461 19059.0 67.373238 24004.0 71.513786 18404.0 86.096657 2871897.0 90.903587 39717.0 98.231689 18559.0 104.29673 24075.0 129.362808 23234.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125123 PEPMASS=452.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{[(1E)-2-(3-nitrophenyl)-1-azavinyl]amino}-7-[(2-chlorophenyl)methyl]-3-meth yl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2Cc1ccccc1Cl INCHI=InChI=1S/C20H16ClN7O4/c1-26-17-16(18(29)24-20(26)30)27(11-13-6-2-3-8-15(13)21)19(23-17)25-22-10-12-5-4-7-14(9-12)28(31)32/h2-10H,11H2,1H3,(H,23,25)(H,24,29,30)/b22-10+ INCHIAUX=FYRSTPUEMWTCGV-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125123 SCANS=22687 66.009308 57893.0 79.017357 11869.0 90.594383 2814.0 90.601273 2474.0 92.3862 2879.0 93.020592 131284.0 94.004593 28233.0 107.036377 43064.0 118.030243 20422.0 121.015663 290458.0 122.023499 140893.0 136.038879 30486.0 136.752808 2647.0 142.041443 16344.0 148.002945 15454.0 151.025757 3625.0 161.035934 11479.0 162.03067 12640.0 162.043777 4521.0 164.021408 44555.0 178.036514 6480.0 179.044891 168734.0 187.026352 11487.0 189.040466 2948.0 192.052414 2881.0 205.048004 97060.0 209.350739 2924.0 246.044296 5950.0 255.05162 31895.0 256.047974 6266.0 267.076508 12838.0 268.034851 34199.0 268.085114 11742.0 274.025391 3428.0 279.064575 3363.0 282.063812 10174.0 283.059113 41052.0 284.069031 3938.0 298.057831 56451.0 299.062317 2867.0 300.061279 4185.0 303.23172 3615.0 304.060303 3704.0 311.04126 13432.0 313.068237 4021.0 326.064331 219303.0 327.072296 211097.0 373.105682 2932.0 452.088135 381582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125124 PEPMASS=454.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{[(1E)-2-(3-nitrophenyl)-1-azavinyl]amino}-7-[(2-chlorophenyl)methyl]-3-meth yl-1,3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2Cc1ccccc1Cl INCHI=InChI=1S/C20H16ClN7O4/c1-26-17-16(18(29)24-20(26)30)27(11-13-6-2-3-8-15(13)21)19(23-17)25-22-10-12-5-4-7-14(9-12)28(31)32/h2-10H,11H2,1H3,(H,23,25)(H,24,29,30)/b22-10+ INCHIAUX=FYRSTPUEMWTCGV-LSHDLFTRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125124 SCANS=22688 57.045231 17806.0 63.023411 5690.0 64.247261 3570.0 66.027924 3086.0 68.036972 3643.0 69.414848 2931.0 82.040169 16466.0 82.399811 3316.0 89.038658 81061.0 90.046501 11917.0 90.203629 3061.0 92.14106 2798.0 92.380463 4158.0 93.707787 2997.0 98.999557 35508.0 109.042877 5929.0 109.050888 101328.0 110.058533 5347.0 117.0569 7208.0 125.015297 3609991.0 131.060593 6063.0 135.043686 13230.0 137.046661 25341.0 138.029831 17856.0 138.053757 6144.0 151.050537 47358.0 155.055511 6034.0 157.076263 4614.0 157.978195 3329.0 158.070908 24005.0 162.966263 3276.0 163.049911 5865.0 165.021866 3524.0 166.041534 25141.0 171.079697 3990.0 176.061401 3613.0 179.854202 3265.0 180.051483 138923.0 181.059311 6805.0 186.066299 16250.0 192.032425 3661.0 194.067719 3649.0 197.081955 5674.0 199.09758 105174.0 212.068741 11529.0 224.092224 3520.0 225.076996 22247.0 226.108398 5201.0 227.092697 95372.0 229.071411 6429.0 233.059921 26686.0 261.053986 7811.0 268.083221 41377.0 269.090942 35675.0 270.098267 399423.0 275.057526 13192.0 288.064209 3805.0 290.043945 3249.0 304.059265 998903.0 305.0672 80662.0 329.087402 4203.0 454.102112 600019.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125125 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 3,4-dimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3 INCHIAUX=BIGQPYZPEWAPBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125125 SCANS=22689 53.039089 41128.0 55.01852 3168.0 56.965351 3544.0 64.04895 2507.0 65.039017 6125.0 66.046883 5275.0 67.054657 16765.0 77.039108 4584.0 78.046783 11992.0 79.054527 58328.0 80.061958 3264.0 81.033867 3566.0 81.070084 16122.0 84.9599 4913.0 85.065399 2243.0 89.53009 2428.0 91.05442 61550.0 91.078697 2615.0 92.025513 2613.0 92.062187 15114.0 92.32753 2612.0 93.069992 6196.0 94.041313 24285.0 95.049232 148103.0 96.057083 3948.0 98.536713 2450.0 105.033508 5514.0 105.044777 3610.0 106.041573 3681.0 107.049202 28041.0 108.056923 46413.0 109.028717 38359.0 109.064796 60530.0 110.072472 38564.0 112.968132 2822.0 118.665581 2592.0 120.358521 2567.0 121.028397 17791.0 121.06459 64511.0 122.036186 80550.0 122.07251 183561.0 123.043938 332880.0 123.08004 30894.0 126.03125 16870.0 137.023346 15259.0 137.060211 10670.0 138.067459 1370482.0 139.034836 3671.0 141.054642 3123.0 150.031128 10585.0 153.090836 280628.0 155.070068 26053.0 157.607773 3134.0 159.573074 2823.0 165.054504 1174378.0 167.033508 3246.0 168.042068 17379.0 182.057083 9119.0 197.080627 301763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125126 PEPMASS=460.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methyli ndole-3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C22H24ClN3O6/c1-14-21(22(28)32-11-10-31-2)17-13-16(27)5-7-20(17)25(14)9-3-8-24-19-6-4-15(26(29)30)12-18(19)23/h4-7,12-13,24,27H,3,8-11H2,1-2H3 INCHIAUX=QROUXKTXCYBOMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125126 SCANS=22690 75.044662 14951.0 78.034607 5465.0 82.415863 3343.0 91.018639 14222.0 104.051132 5077.0 104.305313 4804.0 105.021851 14359.0 106.029846 4087.0 116.050293 14691.0 117.03437 5914.0 118.030144 26944.0 128.035065 34910.0 131.037323 13413.0 132.045853 5939.0 134.024796 16695.0 135.020004 36612.0 136.040375 6316.0 137.035416 22100.0 140.998337 4196.0 142.030762 3149.0 144.045441 127980.0 145.053085 100548.0 146.061081 341241.0 147.019852 115581.0 148.04007 20275.0 155.985596 49390.0 158.005707 3775.0 158.061279 5037.0 159.031906 4633.0 159.680878 4063.0 160.040298 91993.0 161.048676 6771.0 162.056152 21521.0 163.051834 24567.0 165.029846 7681.0 170.001572 21815.0 170.996628 313733.0 171.032608 22718.0 172.04039 1904976.0 174.055527 50604.0 176.034912 6626.0 177.030823 4030.0 184.004349 3950.0 185.011566 5562.0 186.055618 6479.0 188.034561 60024.0 189.043137 116383.0 190.050995 107755.0 191.010086 12694.0 194.997391 25268.0 197.012222 34867.0 203.009476 22884.0 204.029785 13550.0 208.55899 7175.0 208.579208 4281.0 216.065887 33204.0 220.67804 3417.0 221.033051 8129.0 227.046539 5693.0 233.069366 13044.0 238.985245 17688.0 247.085205 259628.0 248.09288 2506771.0 249.051331 79683.0 257.093567 5879.0 284.993073 7790.0 285.028625 228077.0 381.536469 3624.0 414.085938 125022.0 460.128296 2967245.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125127 PEPMASS=462.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methyli ndole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C22H24ClN3O6/c1-14-21(22(28)32-11-10-31-2)17-13-16(27)5-7-20(17)25(14)9-3-8-24-19-6-4-15(26(29)30)12-18(19)23/h4-7,12-13,24,27H,3,8-11H2,1-2H3 INCHIAUX=QROUXKTXCYBOMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125127 SCANS=22691 53.615891 2669.0 57.6945 2893.0 62.22464 2440.0 63.98571 2474.0 71.286743 3316.0 73.959267 3539.0 75.622353 3045.0 90.835747 2674.0 91.054817 3096.0 98.068138 2891.0 104.293213 3713.0 109.04467 34267.0 110.047447 5141.0 115.054039 20136.0 117.057053 14181.0 118.064888 4387.0 120.043983 3695.0 127.018623 9287.0 130.064957 44467.0 131.069183 3572.0 132.080734 63876.0 133.064453 5778.0 139.018555 4304.0 140.02565 5433.0 142.065323 4497.0 143.072861 3364.0 146.059387 26043.0 155.012924 20555.0 159.066833 14110.0 160.075439 583810.0 166.04187 34506.0 167.049591 30346.0 168.021317 2998.0 171.007874 267604.0 173.046677 15862.0 174.054733 397943.0 176.070175 3301.0 185.010941 1016082.0 186.054047 2934.0 187.062057 17142.0 188.070221 141778.0 199.039352 56028.0 200.070831 27616.0 213.041855 54156.0 214.085678 4655.0 215.537918 3116.0 356.562592 15528.0 357.060577 6319.0 386.089233 1355917.0 404.1008 5395.0 430.113708 12313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125128 PEPMASS=484.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-methoxyethyl 1-{3-[(2-chloro-4-nitrophenyl)amino]propyl}-5-hydroxy-2-methyli ndole-3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12 INCHI=InChI=1S/C22H24ClN3O6/c1-14-21(22(28)32-11-10-31-2)17-13-16(27)5-7-20(17)25(14)9-3-8-24-19-6-4-15(26(29)30)12-18(19)23/h4-7,12-13,24,27H,3,8-11H2,1-2H3 INCHIAUX=QROUXKTXCYBOMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125128 SCANS=22692 67.607491 2802.0 70.365784 2943.0 70.980713 3177.0 73.952873 3210.0 76.156479 3615.0 104.289268 4197.0 104.871887 3103.0 109.044533 20135.0 118.656616 3658.0 133.016586 3272.0 151.027481 3249.0 160.075546 28386.0 171.007294 4226.0 171.606339 2998.0 173.003876 4691.0 174.054718 17247.0 175.058289 3350.0 185.011475 13089.0 187.007812 18962.0 187.953644 3770.0 188.069992 11146.0 209.059891 9263.0 209.677582 3038.0 253.485382 3020.0 288.069611 14178.0 305.576477 3134.0 306.08316 5732.0 341.056122 4760.0 350.064331 4159.0 378.081238 3553.0 378.585358 20415.0 379.082245 37451.0 379.582977 5451.0 387.091431 4201.0 388.086761 18121.0 484.123718 3479097.0 486.905304 3528.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125129 PEPMASS=562.925 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(1Z)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-2-azavinyl]-4,6-dibr omophenyl 3-fluorobenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1c(Br)cc(Br)cc1C=NN=C(O)c1ccc2c(c1)OCO2)c1cccc(F)c1 INCHI=InChI=1S/C22H13Br2FN2O5/c23-15-6-14(10-26-27-21(28)12-4-5-18-19(8-12)31-11-30-18)20(17(24)9-15)32-22(29)13-2-1-3-16(25)7-13/h1-10H,11H2,(H,27,28)/b26-10- INCHIAUX=XZPHCPOTGWXJFQ-KALUYTGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125129 SCANS=22693 78.079407 4275.0 79.018097 104834.0 79.053688 3087.0 82.39579 4011.0 86.730637 3619.0 95.012833 23902.0 95.029182 74846.0 99.024147 54158.0 104.281471 4886.0 104.797768 3726.0 113.039642 190172.0 116.026619 4439.0 123.024063 5866875.0 125.022926 7020.0 132.096069 3712.0 136.055969 4719.0 139.039047 4210.0 141.034637 94239.0 148.039047 120522.0 149.0233 1680626.0 196.947052 18004.0 220.858383 5083.0 222.006592 17538.0 240.017426 64382.0 258.028809 20064.0 263.035828 4590.0 275.865112 46235.0 285.065826 16961.0 323.342072 4372.0 357.448334 3916.0 367.697144 4088.0 422.89621 23243.0 464.611237 4263.0 498.863037 47994.0 516.871643 46712.0 521.877197 19392.0 539.885437 7457.0 562.924561 112791.0 661.783569 4886.0 831.445557 4454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125130 PEPMASS=584.907 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(1Z)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-2-azavinyl]-4,6-dibr omophenyl 3-fluorobenzoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1c(Br)cc(Br)cc1C=NN=C(O)c1ccc2c(c1)OCO2)c1cccc(F)c1 INCHI=InChI=1S/C22H13Br2FN2O5/c23-15-6-14(10-26-27-21(28)12-4-5-18-19(8-12)31-11-30-18)20(17(24)9-15)32-22(29)13-2-1-3-16(25)7-13/h1-10H,11H2,(H,27,28)/b26-10- INCHIAUX=XZPHCPOTGWXJFQ-KALUYTGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125130 SCANS=22694 82.398438 3074.0 87.908142 2899.0 91.947838 3057.0 104.287933 3460.0 123.023949 94174.0 123.033897 6354.0 148.039185 199978.0 149.023209 27770.0 163.731903 2885.0 167.725586 3008.0 170.021057 22886.0 195.939087 3216.0 196.946381 28100.0 202.276733 2951.0 220.860626 3477.0 237.063583 3492.0 275.864716 42065.0 422.893097 9368.0 444.877563 24323.0 461.881927 5394.0 505.989197 30375.0 584.906372 1403036.0 625.932495 7207.0 797.006714 3199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125131 PEPMASS=560.91 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(1Z)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-2-azavinyl]-4,6-dibr omophenyl 3-fluorobenzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1c(Br)cc(Br)cc1C=NN=C(O)c1ccc2c(c1)OCO2)c1cccc(F)c1 INCHI=InChI=1S/C22H13Br2FN2O5/c23-15-6-14(10-26-27-21(28)12-4-5-18-19(8-12)31-11-30-18)20(17(24)9-15)32-22(29)13-2-1-3-16(25)7-13/h1-10H,11H2,(H,27,28)/b26-10- INCHIAUX=XZPHCPOTGWXJFQ-KALUYTGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125131 SCANS=22695 78.918716 420532.0 82.418587 3449.0 91.018784 26012.0 93.034538 63256.0 95.030228 218940.0 104.297783 2928.0 108.021683 11966.0 109.029503 32646.0 118.029831 17349.0 121.029373 23140.0 121.891457 3016.0 137.024246 12961.0 137.925919 2731.0 138.035812 6864.0 139.02005 269507.0 162.019409 5375.0 164.035477 6155.0 165.019257 128549.0 168.929962 4987.0 203.338058 3076.0 213.035156 5686.0 215.051651 3115.0 238.030548 3954.0 240.046371 3810.0 248.854736 27212.0 258.056976 4767.0 273.851288 102386.0 276.850098 31222.0 286.052185 350461.0 288.850586 132149.0 314.791046 3066.0 382.873108 4728.0 383.88028 85968.0 394.883881 5001.0 409.880341 26112.0 470.613342 3278.0 560.910278 463598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125132 PEPMASS=596.887 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(1Z)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-ylcarbonylamino)-2-azavinyl]-4,6-dibr omophenyl 3-fluorobenzoate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1c(Br)cc(Br)cc1C=NN=C(O)c1ccc2c(c1)OCO2)c1cccc(F)c1 INCHI=InChI=1S/C22H13Br2FN2O5/c23-15-6-14(10-26-27-21(28)12-4-5-18-19(8-12)31-11-30-18)20(17(24)9-15)32-22(29)13-2-1-3-16(25)7-13/h1-10H,11H2,(H,27,28)/b26-10- INCHIAUX=XZPHCPOTGWXJFQ-KALUYTGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125132 SCANS=22696 93.034264 5821.0 95.030197 46087.0 95.379219 2673.0 95.80526 3150.0 105.718239 3121.0 109.029549 5551.0 118.029663 2962.0 121.029961 3390.0 128.414001 2682.0 139.019806 68273.0 165.018799 39577.0 248.857635 5521.0 273.851135 25571.0 276.851562 3798.0 286.05188 71348.0 288.850494 26053.0 303.573547 3210.0 383.879181 13238.0 510.003479 2993.0 560.910583 178131.0 1099.77417 3680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125133 PEPMASS=386.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 2-(2,4-dichlorophenoxy)acetate, i odide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COC(=O)COc1ccc(Cl)cc1Cl)CCC2 INCHI=InChI=1S/C19H26Cl2NO3/c1-22-9-3-2-6-17(22)14(5-4-10-22)12-25-19(23)13-24-18-8-7-15(20)11-16(18)21/h7-8,11,14,17H,2-6,9-10,12-13H2,1H3/q+1 INCHIAUX=AKHPLUPJRABLGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125133 SCANS=22697 50.63179 2558.0 56.984982 3028.0 58.065571 29726.0 67.054703 4081.0 70.065453 24241.0 81.070053 11731.0 81.188728 2712.0 84.08107 21261.0 84.959976 3364.0 93.069832 6257.0 96.080757 18922.0 97.088608 4061.0 98.096573 312407.0 99.104431 6297.0 108.080544 5045.0 109.088638 4688.0 110.096512 263875.0 112.111809 6079.0 122.096359 5063.0 123.10421 3826.0 124.112267 11398.0 136.112228 6436.0 138.127899 6386.0 143.092087 2807.0 150.127884 62121.0 152.143372 188543.0 157.947708 3287.0 165.151566 3178.0 166.159088 947222.0 170.118027 3063.0 182.154007 1396603.0 184.168945 19911.0 196.132645 7252.0 210.148834 98613.0 210.170303 4782.0 216.911163 2936.0 224.166061 3697.0 257.162872 7070.0 346.428589 3177.0 386.128265 1621295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125134 PEPMASS=224.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl (2S)-2-(hydroxymethyl)pyrrolidinecarboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)OC(=O)N1CCCC1CO INCHI=InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1 INCHIAUX=BFFLLBPMZCIGRM-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125134 SCANS=22698 57.617329 2147.0 67.431686 2359.0 67.935211 2277.0 80.793694 2383.0 83.897087 2304.0 84.937973 5008.0 96.937973 8443.0 102.948227 26533.0 114.948219 8459.0 118.943527 2267.0 119.951393 2627.0 124.073433 232774.0 125.279007 2362.0 125.964218 2819.0 132.95874 10203.0 137.963898 9989.0 153.959656 4748.0 155.974731 47511.0 156.983124 2814.0 168.063217 235196.0 177.956451 22884.0 178.040253 2497.0 200.134155 2369.0 200.972595 53253.0 224.1259 183063.0 226.045044 8531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125135 PEPMASS=153.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hydroxytyrosol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 INCHIAUX=JUUBCHWRXWPFFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125135 SCANS=22699 55.379169 2892.0 58.991161 5645.0 64.998466 38112.0 67.018623 23886.0 68.995216 25595.0 69.033867 18030.0 71.013741 4690.0 77.038673 3548.0 80.026459 27127.0 81.034241 94441.0 93.034317 172753.0 95.013618 73580.0 95.050003 385263.0 105.034477 66894.0 108.021446 68337.0 108.988403 64157.0 109.029556 7028.0 111.008293 4070.0 112.985489 14822.0 121.029343 161613.0 122.037148 243320.0 122.691223 8033.0 122.949997 30932.0 123.044922 16062937.0 123.134972 15804.0 123.146553 15342.0 123.400124 6947.0 124.016403 62838.0 135.04454 6311.0 136.016342 19984.0 137.023972 148351.0 153.05542 2448581.0 154.027023 100160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125136 PEPMASS=137.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hydroxytyrosol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 INCHIAUX=JUUBCHWRXWPFFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125136 SCANS=22700 50.97271 4137.0 51.476639 11261.0 56.965199 713413.0 58.987751 117386.0 59.977741 12172.0 60.48138 84837.0 61.011139 71701.0 62.018791 13025.0 62.990261 99851.0 63.998039 191134.0 65.038963 7584.0 67.993118 482244.0 68.982552 36582.0 69.486656 242080.0 69.490692 9982.0 70.92218 5874.0 72.582947 5928.0 74.975563 117711.0 76.998497 4787318.0 77.50042 84795.0 77.988167 67416.0 78.000816 28099.0 78.013786 22758.0 78.491982 317582.0 79.021393 616926.0 79.501472 10571.0 81.069962 25888.0 82.467484 31606.0 82.970818 56137.0 86.003677 10202468.0 86.505379 170230.0 87.005638 65312.0 87.497047 72541.0 88.506279 119440.0 89.978897 55482.0 90.48278 654745.0 90.985107 10647.0 91.054161 293651.0 91.472481 9494.0 91.976089 97427.0 92.986221 7210.0 93.010933 6298.0 95.008827 1182520.0 95.085709 28469.0 95.510384 27081.0 97.511383 212208.0 97.994469 582368.0 98.021637 24299.0 98.496078 24440.0 98.984192 202665.0 99.488136 9975708.0 99.989372 288830.0 100.019272 12355.0 100.477409 9109.0 100.489754 11598.0 100.981407 122454.0 104.270813 8216.0 106.516479 12130.0 106.999878 7674632.0 107.501244 308589.0 107.989601 266820.0 108.001038 15825.0 108.202507 8607.0 108.493332 19484274.0 108.786034 7180.0 108.994629 685270.0 109.0644 7476.0 109.495697 72752.0 109.985809 38584.0 110.99601 384562.0 111.497032 11759.0 113.50386 11813.0 115.501488 27977.0 116.005081 8920083.0 116.50634 386201.0 117.007584 22540.0 117.498596 962002.0 118.000069 27766.0 118.507828 368609.0 118.947029 9843.0 119.009102 20895.0 119.04882 109727.0 120.001358 617358.0 120.502541 29048.0 120.511742 45289.0 121.01519 10678.0 122.508797 25963.0 125.010391 80783.0 127.015953 7807.0 127.513046 298258.0 128.01384 10045.0 128.023514 59308.0 129.006744 9585.0 129.517151 84744.0 130.020187 20536.0 131.509705 8210.0 134.919418 10959.0 134.978592 57883.0 137.029221 60561.0 137.059296 123126.0 152.988998 34248.0 197.968719 20496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125137 PEPMASS=184.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=m-Fluoro-DL-phenylalanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cccc(F)c1)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=VWHRYODZTDMVSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125137 SCANS=22701 51.023399 3392.0 56.94257 4658.0 61.308479 3181.0 65.03904 3572.0 72.937561 20723.0 74.024094 5740.0 75.023453 2862.0 77.038841 11206.0 82.39135 3341.0 88.191467 2773.0 90.488907 3065.0 90.948036 4547.0 91.054359 522515.0 92.36557 4055.0 97.044937 51061.0 101.521744 2877.0 104.274101 2766.0 109.04467 41794.0 111.060364 69422.0 113.963402 4271.0 114.965332 3671.0 117.057297 75300.0 118.065079 1955420.0 121.044739 275183.0 125.039749 85623.0 129.044647 13838.0 138.07132 9220576.0 138.260468 3459.0 138.489731 3713.0 138.49971 3143.0 149.03949 35582.0 157.951935 4366.0 160.971146 3307.0 167.049988 18428.0 184.07663 386790.0 194.160538 3424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125138 PEPMASS=182.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=m-Fluoro-DL-phenylalanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1cccc(F)c1)C(=O)O INCHI=InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13) INCHIAUX=VWHRYODZTDMVSS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125138 SCANS=22702 70.204178 1893.0 72.00882 167188.0 73.96476 2553.0 86.358788 2012.0 92.391121 3421.0 95.030777 2834.0 101.039673 118243.0 103.920273 9582.0 106.923607 8973.0 109.045891 78048.0 121.04586 425122.0 125.942123 3485.0 136.056625 3960.0 136.228775 2352.0 137.040848 14043.0 137.928802 2048.0 163.456131 2265.0 165.035614 411400.0 181.897232 12188.0 181.914627 2333.0 182.062164 231008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125139 PEPMASS=593.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Saponarin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125139 SCANS=22703 55.13361 2904.0 67.771721 3109.0 77.039581 3630.0 79.018898 2775.0 82.374107 2802.0 82.408157 3468.0 92.387413 2832.0 93.034607 5863.0 94.348427 3216.0 117.034592 45527.0 121.029556 6573.0 135.044785 3205.0 136.224319 3538.0 148.413101 3178.0 149.024475 13250.0 149.622253 3163.0 159.045563 6524.0 161.02507 22290.0 163.040283 14169.0 175.003555 6032.0 177.019272 22584.0 178.998367 33485.0 179.194031 3587.0 180.12767 3134.0 183.043854 3178.0 191.034836 7349.0 201.226837 3401.0 203.035156 3728.0 210.868378 4833.0 215.072906 3398.0 225.055832 12568.0 227.035599 5817.0 239.07106 7484.0 253.048676 4061.0 268.037781 33041.0 269.045197 73783.0 281.046051 66278.0 282.053345 157753.0 283.061127 300942.0 293.045319 21234.0 295.025604 71786.0 295.061584 14053.0 297.040375 375079.0 309.039856 16939.0 310.049225 6309.0 311.056213 180896.0 314.043335 6394.0 323.055939 23402.0 341.065704 16763.0 431.098022 43697.0 473.108582 13617.0 570.438904 3307.0 593.151428 971051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125140 PEPMASS=595.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Saponarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125140 SCANS=22704 51.6432 4003.0 53.038929 4790.0 55.018211 5660.0 57.033699 16794.0 61.028629 15904.0 68.997421 7366.0 69.033783 38756.0 73.954277 3952.0 81.033447 24061.0 81.650284 4049.0 85.028618 75021.0 91.053917 6113.0 97.02816 30588.0 109.028572 26550.0 119.049431 49485.0 121.019478 5362.0 121.028442 120304.0 127.037529 4188.0 128.77037 3811.0 140.190231 3763.0 141.017944 15052.0 142.130661 3486.0 145.028534 44719.0 147.043716 4835.0 149.022888 15324.0 151.566238 3663.0 157.978592 4686.0 163.038864 52292.0 165.018097 151974.0 167.033661 53022.0 177.018143 21667.0 179.033432 4438.0 181.048508 7708.0 183.028732 94880.0 183.371277 3877.0 187.039474 29641.0 189.017899 4680.0 191.033264 16445.0 195.028442 44682.0 203.034149 4800.0 205.049515 21477.0 207.028534 7777.0 215.033081 16804.0 229.047852 27052.0 233.04393 26192.0 239.069931 23861.0 242.058105 4940.0 243.028275 20796.0 255.064301 6147.0 256.071838 5420.0 261.038727 21236.0 267.06488 209208.0 269.044739 7290.0 270.051971 77842.0 271.027435 4299.0 271.059937 132102.0 277.084198 6561.0 279.064056 33694.0 280.072693 4147.0 281.045929 8750.0 281.080078 208339.0 283.059753 1743377.0 284.067474 183225.0 285.076843 17526.0 291.066498 5050.0 293.081055 21964.0 294.052002 18274.0 295.059814 236797.0 295.096558 62911.0 297.039429 15634.0 297.075684 60384.0 305.080383 75997.0 307.060394 42096.0 308.0672 49646.0 309.04007 33521.0 309.075043 530833.0 311.056152 4786.0 313.070038 1210431.0 320.063812 5701.0 321.075226 72186.0 323.054504 14723.0 323.090942 284748.0 325.070801 16146.0 333.075195 88906.0 335.055908 6886.0 337.070038 497586.0 349.070129 168559.0 351.085632 18561.0 354.986328 4008.0 361.069885 125277.0 367.080658 510893.0 379.080688 271974.0 397.091431 373398.0 415.101807 727351.0 433.112518 215041.0 475.125244 49227.0 499.124512 26535.0 529.13385 22912.0 559.144653 8968.0 577.153381 56582.0 595.170837 15701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125141 PEPMASS=617.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Saponarin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12 INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125141 SCANS=22705 56.271641 2897.0 66.999687 3063.0 70.91259 2885.0 82.399887 3049.0 89.224083 2881.0 104.285004 3729.0 154.904099 3626.0 187.916321 3400.0 305.041412 27121.0 335.050873 5483.0 365.062408 5571.0 419.077026 3414.0 437.083344 76681.0 455.094391 401109.0 497.103394 17430.0 527.116943 12258.0 582.590393 3739.0 599.13739 36717.0 617.147156 1694448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125142 PEPMASS=470.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Br)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16BrN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=QJDFVSQDJWSMQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125142 SCANS=22706 61.558361 3484.0 89.753647 3947.0 104.267517 4477.0 105.05777 3516.0 105.069344 6596.0 105.528267 3682.0 118.06572 3664.0 118.812828 3014.0 130.06488 35291.0 131.072739 5604.0 135.025772 5686.0 136.189774 3599.0 145.076126 22483.0 148.075668 13226.0 150.037186 13880.0 157.075821 20480.0 158.059708 20887.0 158.084259 5544.0 159.067963 16679.0 162.037079 226147.0 164.052368 34557.0 169.075897 14297.0 170.191162 3471.0 171.055237 3661.0 172.086533 68431.0 174.037155 5874.0 175.032333 28881.0 181.725739 3525.0 184.086533 21188.0 185.070923 4454.0 185.093811 12132.0 189.047852 207284.0 190.03183 239029.0 193.042755 107227.0 194.967545 4703.0 198.065979 19812.0 202.042633 47336.0 207.059021 13101.0 211.072815 13350.0 212.081619 649434.0 213.089264 52530.0 216.058548 123066.0 217.04306 16650.0 230.038025 334648.0 237.076859 17982.0 238.084427 71183.0 239.092606 6021.0 244.053558 1870566.0 253.05336 22627.0 256.039673 4501.0 257.048553 140778.0 262.06424 48455.0 271.064301 911194.0 299.059265 2593434.0 315.41507 3503.0 470.028564 29148.0 470.092682 4114.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125143 PEPMASS=468.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Br)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16BrN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=QJDFVSQDJWSMQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125143 SCANS=22707 53.525311 2561.0 57.975121 107054.0 64.981728 2576.0 65.014053 98799.0 65.998062 58136.0 68.013657 5868.0 78.913383 6050.0 78.918579 163761.0 92.025261 44811.0 92.385834 3206.0 93.00898 3683.0 95.978592 6541.0 96.986427 11685.0 103.008842 2878.0 122.214104 2904.0 131.060959 4422.0 134.006973 3283.0 142.260437 2811.0 155.061493 560430.0 156.056641 19242.0 162.002014 55134.0 177.996323 4544.0 182.07222 32385.0 187.033539 58579.0 194.956406 5090.0 197.059494 42347.0 198.067047 16298.0 208.94841 59051.0 213.933365 19900.0 214.044006 20675.0 223.063553 3777.0 225.078217 324015.0 228.023361 18449.0 228.061768 3852.0 230.038879 5113.0 236.06955 12006.0 237.079468 2994.0 240.090256 3543.0 241.073013 16647.0 241.92807 256790.0 255.0345 173298.0 256.042511 203944.0 257.050171 266730.0 269.051086 18998.0 271.066162 55971.0 275.965271 6680.0 297.04599 40139.0 324.13147 3090.0 394.031067 95513.0 461.944702 3431.0 468.013306 315692.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125144 PEPMASS=492.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3cccc(Br)c3)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H16BrN5O2S/c1-12-5-7-15(8-6-12)26-18-17(19(28)23-11-22-18)25-20(26)29-10-16(27)24-14-4-2-3-13(21)9-14/h2-9,11H,10H2,1H3,(H,24,27)(H,22,23,28) INCHIAUX=QJDFVSQDJWSMQF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125144 SCANS=22708 54.451851 2422.0 56.965191 6066.0 62.125851 2514.0 62.870689 2730.0 118.177063 2703.0 134.486267 3061.0 212.08168 10591.0 213.08667 3234.0 244.054016 12707.0 245.055466 5582.0 271.065491 11889.0 273.061127 4058.0 279.031097 47717.0 280.039032 6806.0 333.031586 5799.0 491.500824 101700.0 492.008972 2031297.0 492.498474 13455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125145 PEPMASS=235.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC=CC(=O)O)cc1OC INCHI=InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)/b5-3+,6-4+ INCHIAUX=JRKSVIUQRJEQDF-GGWOSOGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125145 SCANS=22709 56.965019 2948.0 57.352039 2163.0 58.960892 37593.0 73.957527 2192.0 76.203117 2513.0 80.062424 2989.0 81.070236 2097.0 84.959923 3335.0 91.054329 14442.0 92.92749 2534.0 99.986847 10658.0 103.054207 2980.0 107.049202 33520.0 108.057007 17836.0 115.054176 14820.0 117.069893 2972.0 117.997307 4187.0 119.742996 2370.0 124.051666 4585.0 128.061966 21841.0 129.069611 5202.0 131.049164 10692.0 132.057404 3904.0 132.606003 2273.0 135.043961 10554.0 136.051987 10056.0 136.213379 2431.0 139.075439 24656.0 143.048767 18653.0 144.05751 10574.0 145.064621 24611.0 146.073151 2594.0 151.075333 569854.0 151.6521 2565.0 155.048645 3719.0 156.055984 2773.0 158.072723 60026.0 159.044312 19073.0 159.08107 3146.0 160.051865 15475.0 165.053726 4026.0 167.070221 10435.0 171.044067 2654.0 173.059631 28561.0 174.067322 39826.0 175.075317 31221.0 185.059448 3473.0 186.067429 30383.0 188.96785 4224.0 189.090775 18053.0 193.585953 2753.0 201.054199 13975.0 202.061951 15580.0 211.983444 3731.0 217.085815 224873.0 224.801727 2492.0 235.098114 23174.0 235.128815 25202.0 235.169418 9461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125146 PEPMASS=217.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC=CC(=O)O)cc1OC INCHI=InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)/b5-3+,6-4+ INCHIAUX=JRKSVIUQRJEQDF-GGWOSOGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125146 SCANS=22710 53.03904 4108.0 54.625431 2487.0 55.01825 11598.0 55.934971 24239.0 63.02388 2616.0 66.32151 2147.0 66.522743 2422.0 66.742928 2893.0 72.937431 10539.0 81.033638 24361.0 90.107117 2955.0 90.947746 5896.0 91.054253 11384.0 103.054337 22466.0 104.061684 2748.0 105.069893 3682.0 107.049492 3333.0 113.963318 2893.0 115.054153 75960.0 116.061981 13385.0 117.069862 22328.0 118.040916 2907.0 118.649803 3379.0 124.33358 2658.0 127.053757 2983.0 128.062012 130225.0 128.950455 15386.0 129.069778 75104.0 130.077988 3737.0 131.049026 60407.0 132.056885 20649.0 133.064484 4222.0 136.05246 2790.0 142.04126 21642.0 143.049042 130281.0 144.056793 47068.0 145.064758 152151.0 146.072784 39061.0 146.96109 14341.0 147.043869 4609.0 147.079865 3324.0 148.05159 5147.0 151.075211 36633.0 155.048676 39609.0 155.060455 7958.0 156.056931 30411.0 157.064713 24122.0 158.072495 385411.0 159.043945 121325.0 159.080139 17197.0 160.051605 54009.0 161.05983 20258.0 171.043869 29952.0 173.059708 216996.0 174.067444 340192.0 175.075195 77493.0 184.051727 3928.0 185.059143 51039.0 185.073914 2927.0 186.067322 251313.0 187.038528 27296.0 188.046783 28819.0 189.090912 153514.0 201.054428 92440.0 202.062332 158813.0 217.085754 1797110.0 255.117859 2944.0 438.760101 2912.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125147 PEPMASS=233.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC=CC(=O)O)cc1OC INCHI=InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)/b5-3+,6-4+ INCHIAUX=JRKSVIUQRJEQDF-GGWOSOGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125147 SCANS=22711 57.9268 2153.0 62.494541 2157.0 66.676727 1952.0 68.995354 10933.0 98.064934 2823.0 104.287804 2071.0 112.98568 13017.0 116.99662 2507.0 123.008476 15873.0 136.932175 11106.0 141.390335 2270.0 158.037521 16091.0 159.044617 4461.0 164.92662 8987.0 173.060944 26232.0 175.075912 12831.0 231.795517 2167.0 232.983963 10103.0 233.082748 26862.0 233.153748 18220.0 257.28656 1970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125148 PEPMASS=467.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E,4E)-5-(3,4-dimethoxyphenyl)penta-2,4-dienoic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC=CC(=O)O)cc1OC INCHI=InChI=1S/C13H14O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h3-9H,1-2H3,(H,14,15)/b5-3+,6-4+ INCHIAUX=JRKSVIUQRJEQDF-GGWOSOGESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125148 SCANS=22712 53.248909 2313.0 59.06353 2137.0 59.06736 2122.0 60.542561 2841.0 104.293488 2662.0 121.029694 4696.0 253.366119 2638.0 319.096985 3244.0 334.122345 3714.0 349.144012 3298.0 364.166656 27004.0 379.195984 5438.0 389.949463 2402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125149 PEPMASS=304.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-BROMO-2'-DEOXYURIDINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(Br)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 INCHIAUX=WOVKYSAHUYNSMH-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125149 SCANS=22713 54.279579 2380.0 61.433922 2579.0 65.998177 29906.0 72.832069 3048.0 78.918633 1013238.0 104.309608 4414.0 118.966476 86844.0 133.300797 2858.0 146.961288 277056.0 152.035858 11587.0 171.940353 75236.0 174.956161 285956.0 182.046524 14502.0 185.955536 3749.0 188.930511 209712.0 192.934464 3471.0 209.935822 4836.0 213.950806 13216.0 214.946289 184656.0 261.97226 34198.0 276.917542 3903.0 304.977783 1627795.0 329.873535 2861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125150 PEPMASS=350.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-BROMO-2'-DEOXYURIDINE CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(Br)cn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1 INCHIAUX=WOVKYSAHUYNSMH-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125150 SCANS=22714 57.65107 2067.0 66.756371 2097.0 118.677452 2599.0 134.255051 2245.0 214.927567 10077.0 304.978088 8101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125151 PEPMASS=303.123 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{2-[2-(3-{1-[2-(4-carboxyphenoxy)ethyl]benzimidazol-2-yl}propyl)benzimidazol yl]ethoxy}benzoic acid, acetic acid, acetic acid CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(OCCn2c(CCCc3nc4ccccc4n3CCOc3ccc(C(=O)O)cc3)nc3ccccc32)cc1 INCHI=InChI=1S/C35H32N4O6/c40-34(41)24-12-16-26(17-13-24)44-22-20-38-30-8-3-1-6-28(30)36-32(38)10-5-11-33-37-29-7-2-4-9-31(29)39(33)21-23-45-27-18-14-25(15-19-27)35(42)43/h1-4,6-9,12-19H,5,10-11,20-23H2,(H,40,41)(H,42,43) INCHIAUX=WFSGHZDAMUCKHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125151 SCANS=22715 51.37608 2774.0 53.039131 12355.0 58.788342 2794.0 63.18486 2887.0 65.03894 100386.0 68.336388 2979.0 68.997543 6827.0 69.033897 4018.0 70.13517 2968.0 71.013046 13534.0 73.711937 3325.0 79.01799 3650.0 79.054337 4935.0 81.033653 3949.0 81.070084 31931.0 82.394096 3404.0 84.959747 15437.0 91.054291 79618.0 92.025948 13359.0 92.049469 11667.0 93.033684 5323.0 93.069969 45711.0 95.049393 14983.0 97.002663 2915.0 97.02832 3204.0 103.054153 38986.0 105.044899 4319.0 109.02832 6519.0 109.064796 16523.0 111.043983 16671.0 117.056778 4461.0 118.065002 87982.0 119.049316 22112.0 119.060242 137425.0 119.069252 4807.0 120.020554 5423.0 121.028358 1224623.0 121.064438 39269.0 122.031898 38195.0 122.068314 2930.0 123.057159 3533.0 123.593117 3145.0 130.064697 3465.0 131.060364 30231.0 132.068069 366912.0 133.076172 48387.0 137.059784 34871.0 144.068176 13859.0 145.075867 286470.0 146.059875 261133.0 146.081345 17393.0 146.561432 38430.0 147.044052 21811.0 147.537476 2754.0 149.034241 3456.0 151.07576 5433.0 152.084076 5366.0 156.067886 41172.0 157.075867 154644.0 158.083557 102681.0 159.091553 341220.0 160.098328 40106.0 161.070755 474318.0 162.073761 19855.0 165.054611 21507.0 165.091461 138218.0 165.592758 6968.0 169.076019 50378.0 170.082916 14311.0 171.091492 1470070.0 172.09671 108900.0 173.107056 228669.0 174.096207 5732.0 174.110931 5461.0 185.106827 4632.0 187.085693 4624.0 189.102219 19554.0 190.073334 21991.0 197.107315 20017.0 207.091187 13021.0 212.116882 13436.0 219.090851 5282.0 221.107315 3651.0 225.101837 42801.0 225.603821 4329.0 234.106506 45132.0 234.609283 4194.0 235.121704 3711.0 251.116272 3795.0 279.112152 6644.0 285.113129 6674.0 294.117523 3195663.0 294.618958 644542.0 295.426788 4453.0 297.122406 73223.0 298.125854 4198.0 303.624268 18319.0 309.12262 473574.0 310.125488 51470.0 329.174988 22527.0 330.177887 3467.0 351.126312 3289.0 467.206238 110716.0 468.208252 6916.0 483.697266 3055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125152 PEPMASS=605.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-{2-[2-(3-{1-[2-(4-carboxyphenoxy)ethyl]benzimidazol-2-yl}propyl)benzimidazol yl]ethoxy}benzoic acid, acetic acid, acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(OCCn2c(CCCc3nc4ccccc4n3CCOc3ccc(C(=O)O)cc3)nc3ccccc32)cc1 INCHI=InChI=1S/C35H32N4O6/c40-34(41)24-12-16-26(17-13-24)44-22-20-38-30-8-3-1-6-28(30)36-32(38)10-5-11-33-37-29-7-2-4-9-31(29)39(33)21-23-45-27-18-14-25(15-19-27)35(42)43/h1-4,6-9,12-19H,5,10-11,20-23H2,(H,40,41)(H,42,43) INCHIAUX=WFSGHZDAMUCKHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125152 SCANS=22716 53.039021 8144.0 65.039101 3860.0 81.070129 27345.0 82.153229 3202.0 91.054283 60879.0 92.048866 5226.0 92.374947 4698.0 93.069992 63383.0 103.054169 27348.0 109.064507 23358.0 118.065102 127479.0 119.048798 15920.0 121.028069 4960.0 121.064758 73900.0 131.06015 21744.0 132.06813 458978.0 133.075302 34692.0 137.059708 69320.0 143.059677 5197.0 144.068146 70324.0 145.075912 413483.0 146.083771 4774.0 147.043762 14836.0 156.067886 29900.0 157.075912 225984.0 157.090576 8356.0 159.091553 87007.0 160.099167 69615.0 161.070358 4203.0 165.054504 49864.0 169.076065 31781.0 171.091553 3275225.0 172.099289 254825.0 172.116714 5388.0 173.106949 110307.0 180.703674 3625.0 204.089645 3741.0 256.159668 4010.0 297.088745 4040.0 297.122559 175900.0 309.122681 1465726.0 338.674316 3501.0 605.238586 2527987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125153 PEPMASS=603.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-{2-[2-(3-{1-[2-(4-carboxyphenoxy)ethyl]benzimidazol-2-yl}propyl)benzimidazol yl]ethoxy}benzoic acid, acetic acid, acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(OCCn2c(CCCc3nc4ccccc4n3CCOc3ccc(C(=O)O)cc3)nc3ccccc32)cc1 INCHI=InChI=1S/C35H32N4O6/c40-34(41)24-12-16-26(17-13-24)44-22-20-38-30-8-3-1-6-28(30)36-32(38)10-5-11-33-37-29-7-2-4-9-31(29)39(33)21-23-45-27-18-14-25(15-19-27)35(42)43/h1-4,6-9,12-19H,5,10-11,20-23H2,(H,40,41)(H,42,43) INCHIAUX=WFSGHZDAMUCKHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125153 SCANS=22717 50.470661 2941.0 56.670021 2544.0 65.039146 3196.0 70.825859 2740.0 82.404678 3537.0 93.034462 607571.0 118.666946 2973.0 131.061478 57678.0 136.223053 2826.0 137.024384 361291.0 150.457474 3487.0 465.191528 72300.0 603.225342 78931.0 626.163513 3251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125154 PEPMASS=375.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4S,1R,5R)-4-[6-methyl-4-(trifluoromethyl)(5,6,7,8-tetrahydroquinazolin-2-ylth io)]-7,8-dioxabicyclo[3.2.1]octan-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCc2nc(SC3CC(=O)C4OCC3O4)nc(C(F)(F)F)c2C1 INCHI=InChI=1S/C16H17F3N2O3S/c1-7-2-3-9-8(4-7)13(16(17,18)19)21-15(20-9)25-12-5-10(22)14-23-6-11(12)24-14/h7,11-12,14H,2-6H2,1H3/t7?,11-,12+,14-/m1/s1 INCHIAUX=HNXFHWAPCAKKHP-BMVWJMLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125154 SCANS=22718 52.92738 3032.0 53.00264 3956.0 53.039139 13737.0 55.018559 4092.0 67.601143 3035.0 69.033821 41026.0 71.049599 220271.0 79.054558 13394.0 81.028816 5543.0 81.033836 103653.0 82.402161 4531.0 83.049408 5748.0 85.010841 6150.0 91.054588 3954.0 91.885094 3223.0 92.380943 5036.0 93.07016 24989.0 97.028557 480258.0 98.021179 7381.0 99.044197 78519.0 104.287819 3569.0 109.028259 18039.0 109.044907 7223.0 119.072853 3822.0 120.080704 4246.0 123.060944 3937.0 126.188797 3194.0 127.038597 12708.0 129.038422 7251.0 130.065445 5109.0 131.073181 5556.0 133.0448 16063.0 136.055832 3503.0 140.086349 3182.0 143.066208 4125.0 145.076401 5047.0 146.083649 4338.0 148.036865 13516.0 148.056259 4370.0 150.071411 52162.0 151.079041 49394.0 152.086243 3858.0 153.050934 20333.0 156.061401 6802.0 162.037643 12325.0 162.052078 5303.0 167.007172 4606.0 168.029083 3239.0 170.077438 56521.0 171.085648 57823.0 173.032013 22556.0 173.05719 52995.0 175.067505 4317.0 178.055771 4757.0 179.064484 6394.0 180.049576 16143.0 182.043228 17700.0 187.013397 17597.0 189.048218 36596.0 190.083588 30328.0 192.028091 13795.0 195.073578 27895.0 196.080124 5496.0 200.055725 5404.0 201.029129 17622.0 201.062958 13469.0 202.04953 59223.0 207.019409 13626.0 209.054382 101059.0 211.741928 4098.0 212.033661 17154.0 213.083237 11514.0 214.036438 7886.0 216.062698 4157.0 216.086716 4615.0 217.095108 27675.0 229.060669 320157.0 233.034973 6957.0 233.089203 67293.0 238.188812 3410.0 247.070938 38341.0 248.058517 6556.0 248.112366 3133.0 249.066742 5813628.0 253.09584 3544.0 255.110413 13667.0 259.074615 3171.0 261.066437 10754.0 267.111176 40547.0 268.117584 21955.0 269.035736 5935.0 275.082703 12499.0 283.104858 11374.0 287.082458 13891.0 290.091064 3429.0 295.104584 3210.0 299.082306 18231.0 301.098114 69402.0 311.082581 15910.0 329.092316 23412.0 332.028564 3141.0 347.103699 6556.0 357.086761 39191.0 375.098297 754823.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125155 PEPMASS=428.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C20H14BrNO5/c1-25-19(23)16-14(10-6-2-4-8-12(10)21)15-17(27-18(16)22)11-7-3-5-9-13(11)26-20(15)24/h2-9,14H,22H2,1H3 INCHIAUX=WYXPMGPPRCNIHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125155 SCANS=22719 51.02346 6255.0 52.884949 3283.0 53.039021 6941.0 55.01828 3113.0 58.029072 3025.0 65.03894 7303.0 66.752777 3447.0 77.039192 3978.0 81.971779 3188.0 89.038696 50319.0 91.054611 4513.0 92.013351 14349.0 92.391991 3403.0 93.033478 3211.0 95.049133 15018.0 100.039261 46076.0 105.033379 12376.0 110.349876 3656.0 111.043938 3370.0 115.0541 3626.0 117.033607 32487.0 118.6754 3455.0 120.008133 16522.0 121.028343 688795.0 126.417557 3356.0 127.04245 3644.0 128.049103 42990.0 130.949066 15180.0 135.043747 3694.0 140.049301 217772.0 143.073761 3634.0 152.04924 63089.0 152.998703 3510.0 155.035889 6711.0 156.044189 40829.0 157.027985 6023.0 163.038742 73188.0 165.069504 6734.0 168.044205 214836.0 172.038651 4343.0 182.943527 283881.0 184.038925 77175.0 191.033234 53185.0 194.072372 14494.0 196.039108 37037.0 205.063217 3746.0 207.028961 15185.0 207.974792 6552.0 212.033981 457998.0 213.0186 3937.0 214.048874 6849.0 221.059448 96530.0 222.067337 14542.0 232.959457 3895.0 233.954681 34216.0 234.937592 5509.0 240.028778 2465747.0 249.054214 978771.0 250.06192 234133.0 252.948029 26873.0 258.039246 200678.0 261.053558 19371.0 262.062042 41633.0 265.981628 3378.0 272.054901 2048188.0 273.053772 5422.0 275.964874 13886.0 280.036285 19740.0 281.05484 47266.0 288.063446 23040.0 289.076935 3908.0 298.049103 4728.0 299.056244 4861.0 303.214569 14698.0 316.059662 206524.0 317.066895 23732.0 328.981598 25529.0 377.625275 3584.0 395.985809 513181.0 428.011993 147073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125156 PEPMASS=449.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C20H14BrNO5/c1-25-19(23)16-14(10-6-2-4-8-12(10)21)15-17(27-18(16)22)11-7-3-5-9-13(11)26-20(15)24/h2-9,14H,22H2,1H3 INCHIAUX=WYXPMGPPRCNIHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125156 SCANS=22720 54.87225 2367.0 63.590759 2267.0 66.750313 2515.0 69.56794 2798.0 109.241493 2862.0 118.3675 2327.0 118.668411 3223.0 118.84494 2730.0 200.262344 3520.0 207.446671 2843.0 230.490677 2602.0 249.054169 14217.0 275.27356 3236.0 282.370789 2682.0 339.050232 12748.0 350.961395 3226.0 417.967957 662301.0 449.994141 408107.0 458.995331 25004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125157 PEPMASS=425.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="methyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C20H14BrNO5/c1-25-19(23)16-14(10-6-2-4-8-12(10)21)15-17(27-18(16)22)11-7-3-5-9-13(11)26-20(15)24/h2-9,14H,22H2,1H3 INCHIAUX=WYXPMGPPRCNIHJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125157 SCANS=22721 65.998138 328269.0 66.155724 2369.0 80.916786 4087.0 82.417389 2419.0 95.937973 2608.0 98.024742 421464.0 104.307907 2972.0 117.034607 14043.0 118.671661 3276.0 129.375992 2239.0 158.006027 2549.0 161.024567 94544.0 207.826141 8935.0 207.848907 4358.0 345.281097 2496.0 546.649048 2638.0 735.045349 2617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125158 PEPMASS=195.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1OC(=O)C2=CCCCC21 INCHI=InChI=1S/C12H18O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h6,8-9,11H,3-5,7H2,1-2H3 INCHIAUX=CTMNHOOSFSITGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125158 SCANS=22722 53.0392 21341.0 55.054699 3094.0 56.965118 3024.0 57.034031 4485.0 57.070301 4336.0 59.04969 4614.0 59.50618 2235.0 60.53828 2441.0 65.039047 10792.0 67.054626 110440.0 69.034058 2352.0 69.070236 30859.0 79.054497 633191.0 81.070107 243310.0 83.049217 29012.0 83.085602 10762.0 84.959831 3158.0 91.054451 26168.0 92.377083 3557.0 93.033562 13454.0 93.063202 4896.0 93.069962 170662.0 95.049202 411801.0 95.085487 17294.0 97.064819 178215.0 105.069656 13226.0 107.049057 31497.0 107.077637 5057.0 107.085411 102448.0 109.101067 2407.0 111.044037 85088.0 111.080467 4392.0 117.06974 21503.0 117.182777 2354.0 119.085037 18872.0 121.028374 73827.0 121.064743 3479.0 121.101067 38677.0 123.080276 30007.0 125.059677 251972.0 131.085251 5438.0 133.101044 14513.0 135.080276 12594.0 135.116821 47598.0 136.210266 2974.0 138.066071 4371.0 139.038666 11587.0 139.075043 10813.0 143.07016 4846.0 149.059662 105535.0 149.13237 363591.0 159.116898 37661.0 167.07016 279212.0 177.127197 179786.0 195.104477 19956.0 195.137482 138301.0 333.438934 2426.0 404.239685 2716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125159 PEPMASS=177.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2-methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3h)-one CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC1OC(=O)C2=CCCCC21 INCHI=InChI=1S/C12H18O2/c1-8(2)7-11-9-5-3-4-6-10(9)12(13)14-11/h6,8-9,11H,3-5,7H2,1-2H3 INCHIAUX=CTMNHOOSFSITGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125159 SCANS=22723 52.300041 2250.0 53.039101 11605.0 53.995041 2080.0 55.018162 3239.0 55.054668 13401.0 57.033829 18531.0 59.049549 21538.0 65.128883 2062.0 67.054619 53711.0 69.033737 4036.0 69.070221 34969.0 72.936829 2071.0 79.054466 115669.0 81.070137 82187.0 83.04924 16303.0 83.085732 2634.0 91.054298 89523.0 93.069962 221363.0 94.899963 10282.0 95.049271 5460.0 95.085602 24478.0 97.064659 2451.0 105.069946 37840.0 107.049217 16109.0 107.085426 137439.0 107.093826 4586.0 109.064491 9053.0 109.100182 2757.0 111.080322 3975.0 117.060806 2272.0 117.069878 59596.0 118.655273 2646.0 119.085579 45241.0 121.064613 11808.0 121.101067 42569.0 123.080101 9725.0 129.07016 4001.0 130.077393 2913.0 131.08548 32609.0 133.100983 32449.0 135.080414 23610.0 135.116653 75831.0 135.926193 5131.0 144.093277 5610.0 149.011856 3035.0 149.095917 4061.0 149.132355 121425.0 153.936661 12986.0 159.116714 92633.0 177.127182 285594.0 213.064316 2488.0 220.77095 2731.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125160 PEPMASS=337.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2-chlorophenyl)methyl 3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OCc2ccccc2Cl)cc(OC)c1OC INCHI=InChI=1S/C17H17ClO5/c1-20-14-8-12(9-15(21-2)16(14)22-3)17(19)23-10-11-6-4-5-7-13(11)18/h4-9H,10H2,1-3H3 INCHIAUX=QGXOXYVBMZXFJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125160 SCANS=22724 53.039268 3342.0 55.781929 2484.0 57.52084 2437.0 79.054482 5618.0 80.94809 5252.0 89.038696 67456.0 90.046402 6332.0 91.054291 5872.0 98.999512 26711.0 109.064636 2847.0 125.015282 2378845.0 138.067719 4879.0 139.075424 4712.0 139.100769 2463.0 151.039032 3636.0 152.046555 5096.0 153.09082 2771.0 162.030945 3154.0 163.038818 4287.0 165.054459 15094.0 166.041702 28465.0 166.063492 4109.0 177.373398 2929.0 179.070145 5239.0 180.041367 5853.0 181.013992 5208.0 181.085587 9571.0 192.041504 16751.0 195.030731 3161.0 195.065262 97140.0 196.035645 3426.0 196.069809 5178.0 199.05957 2629.0 200.346909 2687.0 210.051819 48224.0 211.076111 4595.0 220.639404 2433.0 225.075562 117271.0 265.07489 2328.0 277.0625 2813.0 278.070404 33995.0 293.093445 3266.0 337.080139 3492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125161 PEPMASS=247.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(3,4-dihydroxyphenyl)methylene]-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2ccc(O)c(O)c2)C(O)=N1 INCHI=InChI=1S/C11H8N2O5/c14-7-2-1-5(4-8(7)15)3-6-9(16)12-11(18)13-10(6)17/h1-4,14-15H,(H2,12,13,16,17,18) INCHIAUX=PJCLRLDOILEINS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125161 SCANS=22725 50.165329 2252.0 56.114189 2375.0 72.008781 5475.0 76.291763 2878.0 92.05043 5078.0 93.034393 3906.0 100.040756 2891.0 104.301033 2925.0 112.985031 2796.0 116.05072 21106.0 116.928261 29075.0 117.034271 10179.0 127.014397 3283.0 132.045135 16196.0 133.029388 156791.0 136.040497 29927.0 136.228622 3749.0 139.015747 3024.0 142.065536 10184.0 156.069031 3130.0 159.032639 11898.0 160.018188 3510.0 160.040344 315395.0 161.024353 903680.0 172.886307 4366.0 185.108658 17606.0 187.003922 4409.0 200.880585 8660.0 204.030121 33906.0 219.04213 22127.0 229.098358 18055.0 247.035995 1000070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125162 PEPMASS=448.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-18-12-17(13-19(14-18)33-2)26-23(29)16-28-22-9-5-4-8-20(22)21(15-24(28)30)25(31)27-10-6-3-7-11-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,26,29) INCHIAUX=LVURFSPFXZXXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125162 SCANS=22726 61.987869 3358.0 66.555527 3176.0 73.973717 2834.0 76.775398 3753.0 77.748123 2715.0 94.029167 3911.0 99.768013 2928.0 116.050133 4254.0 118.685158 4090.0 128.050552 534144.0 130.066406 3656.0 131.037399 6311.0 135.746506 2749.0 137.048157 94906.0 142.065887 17091.0 144.045547 60615.0 146.061096 56098.0 152.071732 56297.0 156.045395 108637.0 157.053329 183762.0 158.024887 14207.0 158.060867 5323.0 167.061218 3744.0 172.040466 129159.0 174.055725 33364.0 176.035385 24996.0 183.032013 5352.0 184.040359 440241.0 185.04805 15714.0 202.050629 16900.0 209.109177 3909.0 211.123367 3152.0 212.106445 3637.0 225.139603 15410.0 226.123642 15630.0 227.118896 81443.0 237.102966 39087.0 239.119583 10514.0 241.134552 63830.0 243.113342 18373.0 255.113892 368068.0 269.129395 216254.0 271.108826 117724.0 295.108093 160559.0 314.842346 2796.0 335.248108 2963.0 448.187592 861897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125163 PEPMASS=472.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-18-12-17(13-19(14-18)33-2)26-23(29)16-28-22-9-5-4-8-20(22)21(15-24(28)30)25(31)27-10-6-3-7-11-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,26,29) INCHIAUX=LVURFSPFXZXXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125163 SCANS=22727 69.070183 4251.0 70.128036 2670.0 73.955902 3841.0 82.402557 2936.0 92.384323 3584.0 98.095993 2768.0 104.287643 3370.0 112.075737 7319.0 125.297623 3104.0 158.059967 4221.0 185.404495 3194.0 192.675507 3479.0 257.127686 5213.0 263.010162 6856.0 269.128052 11410.0 278.316589 3363.0 296.438934 3966.0 297.122253 12979.0 300.534821 2962.0 319.103821 6250.0 333.117706 4053.0 389.110382 5449.0 454.17099 28608.0 457.160583 3901.0 472.183868 4769112.0 490.199982 3522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125164 PEPMASS=494.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-18-12-17(13-19(14-18)33-2)26-23(29)16-28-22-9-5-4-8-20(22)21(15-24(28)30)25(31)27-10-6-3-7-11-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,26,29) INCHIAUX=LVURFSPFXZXXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125164 SCANS=22728 59.441719 2920.0 92.396263 2871.0 125.238701 2613.0 128.050613 88544.0 137.047928 10754.0 144.045258 4947.0 146.060699 4399.0 152.071579 5659.0 156.045853 10514.0 157.053207 28782.0 172.040268 22972.0 174.056488 4562.0 184.04039 74899.0 185.047363 3407.0 227.118484 4037.0 241.134293 14110.0 255.113358 51560.0 267.859558 2504.0 269.128296 4763.0 295.107574 16386.0 448.187439 185987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125165 PEPMASS=450.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C25H27N3O5/c1-32-18-12-17(13-19(14-18)33-2)26-23(29)16-28-22-9-5-4-8-20(22)21(15-24(28)30)25(31)27-10-6-3-7-11-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,26,29) INCHIAUX=LVURFSPFXZXXLB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125165 SCANS=22729 60.071709 3097.0 67.054832 3675.0 69.070259 129953.0 70.065193 6339.0 70.721947 2587.0 76.062553 2723.0 77.42318 2612.0 78.222427 2778.0 82.065376 12201.0 84.081032 73381.0 96.08062 3486.0 98.09642 239208.0 98.195808 2986.0 104.181503 3196.0 104.286957 4043.0 110.059837 13441.0 112.075623 388339.0 128.049332 26807.0 130.065063 83371.0 133.052383 3787.0 143.07196 3752.0 146.059586 6394.0 154.086166 42623.0 156.044525 24250.0 158.059906 126991.0 160.075226 3625.0 169.075668 54656.0 185.070923 13865.0 186.05481 172743.0 208.11171 5291.0 209.001358 6083.0 213.065628 24815.0 213.138214 11272.0 225.138367 90406.0 239.118973 3223.0 241.132919 77697.0 257.128052 455842.0 263.011047 4578.0 269.12796 657271.0 279.228302 2882.0 287.139008 4757.0 293.992981 3101.0 294.133026 2664.0 297.122833 1490299.0 303.198914 3942.0 310.154938 34169.0 450.0224 19972.0 450.087402 4007.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125166 PEPMASS=332.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-1,3-dimethyl-6-(morpholin-4-ylcarbonyl)-1,3-dihydropyrimidine-2,4-dion e CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(C(=O)N2CCOCC2)c(Br)c(=O)n(C)c1=O INCHI=InChI=1S/C11H14BrN3O4/c1-13-8(7(12)9(16)14(2)11(13)18)10(17)15-3-5-19-6-4-15/h3-6H2,1-2H3 INCHIAUX=GYKBHCOCFKWABC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125166 SCANS=22730 50.318821 2722.0 54.034458 4458.0 55.042068 3192.0 55.15604 2888.0 56.01358 15152.0 56.049938 5492.0 58.065632 10590.0 60.044811 4630.0 63.590931 2782.0 68.04982 5919.0 70.029137 419569.0 70.065483 11742.0 72.044609 14394.0 80.049507 4170.0 82.028976 13106.0 84.044411 3572.0 84.960091 5781.0 86.060219 71808.0 88.039726 3118.0 88.094963 2654.0 94.065468 3151.0 96.068176 14993.0 97.527931 2726.0 100.075821 6465.0 104.281487 3865.0 104.933418 10418.0 105.091812 2746.0 106.912727 30633.0 109.052803 3672.0 114.054977 429529.0 119.944443 26063.0 121.07663 3142.0 124.063606 6865.0 131.944473 25962.0 133.959961 36476.0 139.086868 5879.0 145.95932 6780.0 147.939285 14990.0 152.095657 5080.0 153.065659 12987.0 159.939255 1473713.0 159.975143 30088.0 161.954788 67645.0 167.081711 4097.0 168.089294 3827.0 174.986282 3406.0 177.950623 3086.0 183.69072 2934.0 185.978714 4543.0 187.934158 20123.0 189.950027 15260.0 195.077316 24452.0 202.980957 19637.0 215.965317 6864.0 216.997055 3578.0 218.869278 5043.0 218.976212 146542.0 230.977066 5887.0 232.991257 4506.0 244.955368 204873.0 247.007523 12594.0 262.966553 12586.0 275.001953 114808.0 332.02359 1758094.0 351.849182 3694.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125167 PEPMASS=347.155 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-ethylthio-2-azabut-1-enyl)-2-[8-((1E)-4-ethylthio-2-azabut-1-enyl)-1 ,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-(methylethyl) naphthalene-1,6,7-triol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCSCC)c4c3O)c(O)c12 INCHI=InChI=1S/C38H48N2O6S2/c1-9-47-13-11-39-17-25-31-23(27(19(3)4)37(45)33(25)41)15-21(7)29(35(31)43)30-22(8)16-24-28(20(5)6)38(46)34(42)26(32(24)36(30)44)18-40-12-14-48-10-2/h15-20,41-46H,9-14H2,1-8H3/b39-17+,40-18+ INCHIAUX=PCTRBFMNEKBJIN-KHYZFUKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125167 SCANS=22731 55.054771 3747.0 61.01112 131605.0 87.357773 2603.0 89.04213 383261.0 90.045349 4703.0 92.382317 3216.0 103.351784 2202.0 106.068451 11682.0 118.660927 2534.0 148.726456 2497.0 161.596024 2476.0 220.653564 2572.0 242.094559 4151.0 294.623993 38366.0 295.124176 4139.0 296.086975 2362.0 347.152618 43498.0 347.217651 4456.0 347.654633 9112.0 425.134216 11460.0 433.583649 2974.0 435.120483 3044.0 437.177368 3609.0 440.122772 3328.0 453.132538 19143.0 465.167145 4253.0 468.156647 40247.0 469.159058 9622.0 483.179596 151133.0 484.185547 19312.0 498.187317 2942.0 499.198242 2960.0 500.205536 31137.0 545.010498 2771.0 588.239075 28066.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125168 PEPMASS=693.303 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-ethylthio-2-azabut-1-enyl)-2-[8-((1E)-4-ethylthio-2-azabut-1-enyl)-1 ,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-(methylethyl) naphthalene-1,6,7-triol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCSCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCSCC)c4c3O)c(O)c12 INCHI=InChI=1S/C38H48N2O6S2/c1-9-47-13-11-39-17-25-31-23(27(19(3)4)37(45)33(25)41)15-21(7)29(35(31)43)30-22(8)16-24-28(20(5)6)38(46)34(42)26(32(24)36(30)44)18-40-12-14-48-10-2/h15-20,41-46H,9-14H2,1-8H3/b39-17+,40-18+ INCHIAUX=PCTRBFMNEKBJIN-KHYZFUKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125168 SCANS=22732 55.054741 15213.0 59.812031 3436.0 61.01112 354532.0 63.006851 4278.0 72.673447 3332.0 89.042137 917165.0 91.03817 5588.0 97.014099 3519.0 106.068481 75519.0 201.580887 3759.0 209.380646 5737.0 209.400238 4188.0 214.062088 4652.0 227.070663 12707.0 241.085587 4383.0 323.143921 4764.0 335.813751 4126.0 351.139069 7540.0 354.127167 5066.0 369.151794 7223.0 379.13443 21046.0 394.156281 16853.0 397.143463 20507.0 399.120117 3955.0 407.130127 27580.0 411.120605 30555.0 412.167694 23410.0 421.143768 5319.0 422.154633 16414.0 423.162445 4139.0 425.044769 4284.0 425.140106 105634.0 426.150085 6763.0 427.11731 8338.0 435.121216 27963.0 437.178558 38500.0 439.161835 10944.0 440.117096 41669.0 441.170166 17092.0 450.144623 17567.0 453.132599 242408.0 455.142242 3940.0 465.168762 60940.0 467.150757 18733.0 468.156464 360700.0 483.179779 1299516.0 485.196136 18449.0 588.240906 763091.0 693.289246 14498.0 693.425598 8001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125169 PEPMASS=550.992 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{4-bromo-1-[(4-bromophenyl)methy l]pyrazol-3-yl}carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNC(=O)c2nn(Cc3ccc(Br)cc3)cc2Br)cc(OC)c1OC INCHI=InChI=1S/C21H20Br2N4O4/c1-29-17-8-14(9-18(30-2)20(17)31-3)10-24-25-21(28)19-16(23)12-27(26-19)11-13-4-6-15(22)7-5-13/h4-10,12H,11H2,1-3H3,(H,25,28)/b24-10+ INCHIAUX=HPDOFXMUGUXUKY-YSURURNPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125169 SCANS=22733 78.046722 4365.0 79.054626 56662.0 81.033752 56946.0 81.070137 28856.0 82.398438 3928.0 89.038696 158134.0 90.046516 263576.0 91.054512 5050.0 94.041344 7761.0 95.048958 16306.0 96.057137 32625.0 104.049377 4103.0 104.285263 3620.0 108.056602 16526.0 109.028137 20606.0 109.064888 42218.0 111.080292 7442.0 113.022942 5719.0 113.059532 7708.0 113.683662 3875.0 121.028671 9136.0 122.036453 47968.0 124.051727 66842.0 128.046677 16323.0 136.039688 6470.0 137.023026 25049.0 139.075333 85895.0 141.018295 18245.0 148.039276 21740.0 150.054489 6912.0 151.038086 34773.0 152.04657 158421.0 155.060654 19300.0 156.042358 27382.0 157.971558 4425.0 161.045532 4149.0 168.399796 7329.0 168.9646 8435099.0 169.53273 6532.0 178.05014 31276.0 179.057648 5119.0 181.085724 5897.0 183.05513 225677.0 193.07341 17777.0 194.081039 212100.0 195.952118 4479.0 209.991409 15484.0 233.97876 7344.0 237.087341 29291.0 250.652359 4648.0 260.965302 9429.0 261.973236 229528.0 314.912354 7048.0 323.887878 19276.0 339.883148 8161.0 340.891205 326976.0 347.027344 6653.0 354.917725 16324.0 357.917938 189157.0 358.901825 616009.0 379.065247 5595.0 382.027649 5515.0 382.916748 4430.0 395.035187 14684.0 468.66748 4325.0 492.979858 6411.0 521.985168 4335.0 532.981445 83999.0 547.680237 4965.0 550.991882 2673930.0 578.559998 4281.0 727.580444 4160.0 846.005859 4444.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125170 PEPMASS=572.974 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{4-bromo-1-[(4-bromophenyl)methy l]pyrazol-3-yl}carboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNC(=O)c2nn(Cc3ccc(Br)cc3)cc2Br)cc(OC)c1OC INCHI=InChI=1S/C21H20Br2N4O4/c1-29-17-8-14(9-18(30-2)20(17)31-3)10-24-25-21(28)19-16(23)12-27(26-19)11-13-4-6-15(22)7-5-13/h4-10,12H,11H2,1-3H3,(H,25,28)/b24-10+ INCHIAUX=HPDOFXMUGUXUKY-YSURURNPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125170 SCANS=22734 79.601273 2664.0 82.391098 2853.0 98.323723 3000.0 103.862061 3337.0 104.274429 3041.0 131.987015 3004.0 153.950394 2951.0 168.964539 19813.0 170.962433 32566.0 175.785233 2725.0 186.509872 3202.0 270.878021 2895.0 283.956818 2769.0 572.973816 2173764.0 590.98468 54411.0 614.000427 131902.0 615.006409 4208.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125171 PEPMASS=548.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(3,4,5-trimethoxyphenyl)-1-azavinyl]{4-bromo-1-[(4-bromophenyl)methy l]pyrazol-3-yl}carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=NNC(=O)c2nn(Cc3ccc(Br)cc3)cc2Br)cc(OC)c1OC INCHI=InChI=1S/C21H20Br2N4O4/c1-29-17-8-14(9-18(30-2)20(17)31-3)10-24-25-21(28)19-16(23)12-27(26-19)11-13-4-6-15(22)7-5-13/h4-10,12H,11H2,1-3H3,(H,25,28)/b24-10+ INCHIAUX=HPDOFXMUGUXUKY-YSURURNPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125171 SCANS=22735 78.918633 1319964.0 82.408234 3628.0 104.297943 3165.0 104.921799 13127.0 106.349579 2878.0 116.25145 2999.0 119.807266 2532.0 120.009048 12069.0 136.226624 3187.0 144.940384 32050.0 148.003845 113269.0 162.020004 5448.0 163.027237 130199.0 163.042526 4700.0 178.050934 24510.0 179.684845 3408.0 187.94606 30430.0 232.972549 7018.0 285.887421 11141.0 312.89801 140570.0 322.637787 3167.0 353.887024 5169.0 533.954895 72160.0 548.978455 782002.0 760.954346 3192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125172 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RUTIN CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125172 SCANS=22736 61.264339 2649.0 63.316319 2688.0 83.233147 2696.0 104.313942 3006.0 107.013382 6010.0 121.029541 5076.0 142.750443 2925.0 151.003265 34299.0 163.002991 7111.0 178.998337 14172.0 211.040268 3484.0 227.035172 11739.0 243.029312 44591.0 255.029633 109396.0 255.060257 3794.0 271.024323 248600.0 273.040619 4156.0 283.026215 4812.0 290.265381 3103.0 299.021149 3137.0 300.027008 130732.0 300.14682 3626.0 301.035553 43951.0 319.219727 3036.0 335.21817 2859.0 359.080963 3161.0 405.768646 3333.0 416.050964 3221.0 609.145996 296723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125173 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RUTIN CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125173 SCANS=22737 57.033829 21250.0 61.028721 3818.0 69.033768 6649.0 71.049461 110319.0 81.033417 4146.0 82.408401 2838.0 83.049057 4181.0 85.028519 148640.0 97.028069 11285.0 98.625282 3242.0 99.043739 3208.0 102.061653 2801.0 109.028427 4098.0 110.080116 2931.0 111.007767 6841.0 121.028168 4124.0 127.039177 3330.0 129.054169 30772.0 137.02301 30073.0 145.049713 4505.0 147.064804 7133.0 151.236908 3036.0 153.018372 25995.0 165.018158 16580.0 173.058807 2755.0 180.920868 3570.0 183.028671 5364.0 201.054001 12273.0 201.86554 2748.0 210.163788 5696.0 220.66803 3240.0 229.049698 42003.0 247.059097 5559.0 249.362854 2885.0 257.043427 30765.0 274.046478 4451.0 285.038208 18153.0 303.049042 845147.0 310.221252 3338.0 449.161835 3364.0 465.099182 6328.0 520.944519 3275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125174 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RUTIN CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125174 SCANS=22738 53.155029 3016.0 57.033821 3479.0 71.0495 21547.0 73.631218 3582.0 75.587967 3118.0 78.621002 3731.0 79.50341 3308.0 85.028397 26101.0 115.26123 3769.0 122.44384 3129.0 157.988495 3714.0 209.828766 5016.0 209.848724 6049.0 210.585632 3170.0 271.500549 3225.0 323.021912 3901.0 324.022949 32391.0 325.031708 14281.0 331.099274 115452.0 441.13089 3614.0 448.741943 3645.0 487.08194 3741.0 510.133789 3766.0 629.033997 3749.0 633.141479 2256523.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125175 PEPMASS=544.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MLS002702107 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10?,13?,15-,17?,22?,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-SNFLSGHGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125175 SCANS=22739 56.21352 2777.0 58.06562 52389.0 60.044861 41458.0 63.089569 2745.0 67.054626 13556.0 68.049919 11699.0 69.033852 73406.0 70.399963 2943.0 71.049637 19117.0 72.044739 122099.0 73.947212 2784.0 84.081123 13020.0 86.060219 262370.0 87.167107 2770.0 88.184433 2887.0 91.054642 3003.0 95.049202 22085.0 105.03392 4279.0 111.71434 3704.0 112.075706 25983.0 113.059662 48213.0 121.064484 30095.0 130.086212 208738.0 131.049255 7345.0 135.0439 40679.0 145.028412 19053.0 148.096725 35727.0 171.672226 2781.0 217.050095 6101.0 222.881973 3111.0 247.07547 18676.0 259.073883 6676.0 261.055328 3960.0 262.063324 3648.0 275.070343 17447.0 277.086365 4007.0 278.057434 6370.0 287.069946 33567.0 289.047729 3027.0 290.057465 25702.0 293.080872 17912.0 300.043427 2916.0 302.055908 4913.0 303.065552 12733.0 305.080658 13482.0 306.051727 168757.0 306.091949 5815.0 307.059113 6258.0 308.065674 3243.0 315.065765 14275.0 318.052704 10735.0 319.057953 4038.0 321.075165 259026.0 323.095886 4251.0 329.043549 12208.0 333.074921 30334.0 336.062012 6959.0 337.070831 4308.0 346.0466 359475.0 361.070129 186407.0 379.080383 259040.0 397.090973 134193.0 544.180176 4696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125176 PEPMASS=542.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MLS002702107 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10?,13?,15-,17?,22?,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-SNFLSGHGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125176 SCANS=22740 60.53598 2925.0 75.008492 13928.0 78.486237 2558.0 85.256393 2636.0 92.37513 3217.0 104.282143 2786.0 106.683022 2517.0 181.438126 2711.0 248.047913 4373.0 249.056122 3649.0 261.05545 4492.0 263.037384 3424.0 264.040802 4709.0 265.050049 11366.0 266.059052 28730.0 268.038025 5275.0 273.05484 3780.0 276.042938 36499.0 277.051636 21711.0 278.058319 10993.0 279.029144 6122.0 281.081238 5414.0 289.050354 12857.0 290.059143 3982.0 291.031921 3751.0 291.067139 16517.0 292.037537 46742.0 293.045471 107774.0 294.053711 85673.0 295.061554 10895.0 304.038635 26773.0 305.045044 62040.0 306.053894 46607.0 307.023865 18425.0 307.062103 17131.0 308.032257 23890.0 308.066772 3616.0 309.039948 5153.0 309.076538 48078.0 313.707245 3138.0 318.05426 11277.0 319.06189 17938.0 320.031677 56485.0 321.039886 129105.0 321.077637 17591.0 322.048157 36923.0 323.056641 14500.0 332.031525 4033.0 333.040924 29021.0 333.080597 4925.0 334.048004 37737.0 335.056274 64716.0 336.02356 24902.0 336.063782 13626.0 337.07312 30101.0 347.058105 11028.0 348.06662 3826.0 349.031921 7167.0 349.072876 71862.0 350.044952 11523.0 351.049591 20374.0 352.059692 5051.0 359.057861 3838.0 362.04361 6914.0 363.049835 6614.0 365.06662 116547.0 366.075745 11716.0 367.08197 4852.0 377.066437 112680.0 379.045074 5164.0 395.076996 209768.0 412.080139 11578.0 540.750732 3011.0 542.169189 5717.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125177 PEPMASS=566.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=MLS002702107 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(O)C(C)O1 INCHI=InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10?,13?,15-,17?,22?,27-/m0/s1 INCHIAUX=AOJJSUZBOXZQNB-SNFLSGHGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125177 SCANS=22741 58.06562 23712.0 60.044781 5256.0 67.05442 3121.0 69.033821 3411.0 71.049347 5433.0 72.044739 14911.0 84.081139 2709.0 86.060204 87501.0 92.372322 3379.0 115.989189 2845.0 133.285492 2598.0 152.067947 11961.0 163.937073 3048.0 166.119934 2490.0 170.078781 3330.0 225.055893 3222.0 333.525696 2938.0 389.39386 3213.0 419.072845 274775.0 423.740967 2964.0 437.019501 4489.0 437.084076 85259.0 460.098755 3732.0 566.16272 51006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125178 PEPMASS=198.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-selenomethionine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[Se]CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=RJFAYQIBOAGBLC-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125178 SCANS=22742 53.039349 73762.0 56.05024 4979014.0 57.034142 30045.0 66.73011 21376.0 69.034439 24652.0 74.02433 379865.0 74.060753 374971.0 75.804764 16598.0 82.383003 26204.0 82.877678 16731.0 82.939911 96462.0 84.044983 170335.0 84.262817 19415.0 85.028976 217272.0 92.924217 88524.0 94.940063 95186.0 102.055473 926913.0 106.939758 121018.0 108.95549 3880564.0 122.970917 81574.0 123.950974 36075.0 132.955231 85649.0 134.970886 1012178.0 138.965912 27281.0 151.997314 1755382.0 152.945221 28218.0 152.981186 101773.0 161.645416 18537.0 169.719864 18352.0 174.98558 151349.0 180.976196 3417130.0 198.002701 540514.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125179 PEPMASS=195.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-selenomethionine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[Se]CCC(N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=RJFAYQIBOAGBLC-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125179 SCANS=22743 79.916763 15705.0 92.378418 2365.0 94.940521 597276.0 108.380669 2360.0 128.035202 11685.0 135.120941 2105.0 151.728333 2254.0 181.897919 2577.0 198.750381 2026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125180 PEPMASS=394.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-fluorophenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DBKODOPPXHNFTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125180 SCANS=22744 54.600899 2358.0 63.569099 2680.0 66.745537 3541.0 110.041008 91022.0 118.658157 2986.0 119.20723 2387.0 124.021347 3087.0 128.050385 289371.0 130.066086 13526.0 131.037445 10524.0 140.898209 2787.0 142.065903 18043.0 144.045135 62381.0 146.060699 29349.0 149.656631 2888.0 155.037537 13193.0 156.045181 80952.0 157.039017 4001.0 157.052917 112436.0 158.024979 14125.0 158.061005 5739.0 159.030563 2812.0 172.039993 70493.0 174.055466 30551.0 176.034897 21747.0 183.032761 5436.0 184.039993 346638.0 185.048035 12431.0 186.091644 3677.0 189.931335 2717.0 196.063019 8271.0 199.085922 2822.0 201.103012 3890.0 202.050613 5196.0 212.033752 2753.0 214.124161 3943.0 215.082306 12905.0 215.118958 35978.0 225.103119 17517.0 229.134567 26340.0 231.114334 6058.0 243.113678 251745.0 257.097717 5112.0 257.129395 134817.0 259.108521 82384.0 275.140076 2844.0 283.108673 117447.0 321.087921 2984.0 323.120605 4347.0 394.157043 532192.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125181 PEPMASS=418.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-fluorophenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DBKODOPPXHNFTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125181 SCANS=22745 57.695999 2838.0 66.737122 2595.0 69.919037 2401.0 123.835251 2366.0 180.992126 2955.0 271.272186 2461.0 309.28009 2802.0 311.972534 2722.0 319.039795 3026.0 347.080811 5800.0 381.940247 2639.0 400.144623 3195.0 418.15329 1153687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125182 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-fluorophenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DBKODOPPXHNFTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125182 SCANS=22746 50.71043 2373.0 56.11974 2280.0 66.280899 2468.0 70.065407 4018.0 72.044739 44050.0 72.081299 4946.0 85.35936 2358.0 86.096703 38536.0 95.548973 2335.0 100.075722 130411.0 125.435837 2717.0 128.049393 3094.0 130.065186 30426.0 133.052292 11631.0 136.188171 2769.0 143.072815 4240.0 146.060089 4842.0 155.06015 25220.0 156.044846 5896.0 158.06015 29788.0 158.096344 34451.0 172.707932 2404.0 183.091278 3098.0 184.099258 55855.0 185.105652 3195.0 186.055511 15470.0 201.06665 3670.0 201.102921 5633.0 205.651642 2684.0 208.585388 7222.0 208.605118 3493.0 213.139191 5206.0 216.089294 30448.0 227.082581 5720.0 229.134048 5506.0 245.12822 123420.0 257.128052 136278.0 281.749054 2653.0 285.123047 370444.0 298.15387 3659.0 396.172638 3715.0 410.213562 2779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125183 PEPMASS=440.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-fluorophenyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-25(4-2)22(29)18-13-21(28)26(19-8-6-5-7-17(18)19)14-20(27)24-16-11-9-15(23)10-12-16/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DBKODOPPXHNFTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125183 SCANS=22747 66.752518 4182.0 67.885536 2144.0 68.109238 2617.0 82.407753 2529.0 97.711563 2737.0 104.300217 3321.0 110.041107 4426.0 128.050018 19920.0 136.222 2863.0 144.045105 4280.0 157.053299 13325.0 157.989166 2290.0 170.945435 2350.0 184.040619 31264.0 195.412079 2438.0 211.005432 4827.0 235.92627 3977.0 243.113297 19118.0 283.110046 4827.0 394.157318 79006.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125184 PEPMASS=312.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=domoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CC=CC(C)C(=O)O)C1CNC(C(=O)O)C1CC(=O)O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125184 SCANS=22748 55.054729 15379.0 55.47506 2523.0 56.04995 13478.0 57.03392 11151.0 60.044788 12048.0 62.491428 2826.0 63.033451 2532.0 67.054733 74693.0 68.049911 38395.0 69.033974 10804.0 71.049637 20099.0 71.495163 3332.0 74.024048 218653.0 79.05471 20326.0 80.04982 355407.0 81.034119 3056.0 81.070038 17892.0 82.065308 15418.0 82.386093 3222.0 82.986382 3438.0 84.044807 24914.0 85.028923 22656.0 85.033997 3077.0 85.064949 24772.0 87.044083 6283.0 88.039627 75518.0 91.054329 51084.0 93.070068 77622.0 94.065331 54652.0 95.048927 5931.0 95.085693 228010.0 96.044243 11772.0 96.081238 3176.0 97.028542 18624.0 97.064827 5169.0 98.060173 3852.0 99.044296 4293.0 105.069946 96715.0 106.057457 2835.0 106.065193 67503.0 107.049438 6921.0 107.085564 23915.0 108.044518 22380.0 108.080727 18534.0 109.064568 13077.0 109.1008 6347.0 110.06002 11972.0 111.080727 6036.0 112.039436 14266.0 114.054733 18407.0 117.070061 31353.0 118.064957 4725.0 118.641533 3089.0 119.085617 143606.0 120.080322 12398.0 121.065224 21591.0 121.100349 4736.0 123.080063 12984.0 124.039543 6083.0 124.075691 12698.0 126.055061 74768.0 128.062286 3357.0 129.069778 25575.0 130.077942 3736.0 131.074905 5261.0 131.085556 53510.0 132.080673 40637.0 133.064865 33187.0 133.089584 6787.0 133.101196 163589.0 134.06012 10861.0 134.096466 12276.0 135.080002 3055.0 137.096069 6837.0 138.055313 21220.0 138.0914 3707.0 139.075058 3111.0 141.091141 5574.0 142.077545 16133.0 143.085373 33056.0 144.080872 11621.0 144.093185 4355.0 145.064896 6561.0 145.088745 3856.0 145.101196 76243.0 146.072861 6787.0 146.09642 45752.0 147.068253 3480.0 147.080688 24000.0 147.11673 43195.0 148.074753 4308.0 148.11171 3871.0 152.070618 90844.0 153.079147 5499.0 154.048508 3151.0 157.064789 4751.0 157.100983 55696.0 158.095169 4149.0 159.080368 12315.0 159.103897 3623.0 159.116669 12592.0 160.075455 24785.0 160.088287 3365.0 160.112076 27631.0 161.096222 197860.0 161.120346 6404.0 163.075378 18868.0 164.070587 4250.0 164.106995 3773.0 165.09166 6087.0 166.086334 3924.0 172.059982 5653.0 173.096252 30175.0 174.091064 28420.0 174.128174 61585.0 175.097122 3216.0 175.112045 48823.0 176.14386 3606.0 176.330368 3275.0 177.091248 19990.0 178.086136 13266.0 179.106827 3539.0 184.111801 11004.0 185.096283 22582.0 188.106842 13879.0 189.090652 6238.0 191.106659 34848.0 192.101471 22944.0 192.137115 2712.0 193.122665 47385.0 198.076019 25688.0 202.122375 80385.0 203.071426 3661.0 203.106781 43608.0 204.138306 4701.0 206.08136 3441.0 206.118103 4801.0 207.102081 3606.0 212.106354 3268.0 213.091797 3662.0 220.096741 6189.0 220.133255 80218.0 221.117477 4826.0 230.117233 26796.0 231.101715 6193.0 248.099899 5990.0 248.127914 132695.0 248.156906 4627.0 260.931793 4101.0 266.13855 442580.0 276.122711 13233.0 288.926208 3280.0 294.13327 84938.0 312.143799 1152915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125185 PEPMASS=310.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=domoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CC=CC(C)C(=O)O)C1CNC(C(=O)O)C1CC(=O)O INCHI=InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1 INCHIAUX=VZFRNCSOCOPNDB-AOKDLOFSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125185 SCANS=22749 50.698479 2135.0 69.209534 2060.0 72.008797 25072.0 74.024529 11606.0 82.029556 40840.0 86.024567 19604.0 88.510452 2532.0 105.860313 2366.0 108.045479 4722.0 112.227127 2195.0 118.870712 2417.0 121.102371 8971.0 146.961792 2712.0 157.971466 2202.0 160.113297 14877.0 174.955841 5596.0 176.145538 2657.0 204.140076 11518.0 222.149918 104629.0 248.129684 35282.0 266.139862 409493.0 310.129517 80932.0 325.550934 2504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125186 PEPMASS=352.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-4-oxo-4-phenyl-2-{[4-(trifluoromethoxy)phenyl]amino}but-2-enoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(=CC(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C17H12F3NO4/c18-17(19,20)25-13-8-6-12(7-9-13)21-14(16(23)24)10-15(22)11-4-2-1-3-5-11/h1-10,21H,(H,23,24)/b14-10- INCHIAUX=QNUXHSJOVXHJJR-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125186 SCANS=22750 50.015709 5623.0 51.023399 25781.0 53.039108 172887.0 55.018379 3133.0 68.994766 3695.0 75.135094 3173.0 77.03907 19737.0 79.253357 2834.0 81.033897 23700.0 83.391617 2893.0 84.424606 2827.0 91.054428 3115.0 95.049278 81040.0 103.054268 359769.0 105.033546 2565742.0 134.040237 13994.0 144.080475 3286.0 165.070587 6504.0 171.313644 2991.0 173.020737 5687.0 173.864075 2861.0 176.031677 261520.0 191.072739 39506.0 200.031921 36160.0 202.065491 4599.0 204.026993 42037.0 209.083389 21658.0 218.042542 30631.0 219.068222 17008.0 220.076614 6317.0 222.036575 14177.0 228.02655 81231.0 230.043411 3467.0 246.036987 223908.0 275.822876 3216.0 278.078003 11885.0 288.062683 98204.0 306.073334 275779.0 334.068115 371423.0 352.078735 980968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125187 PEPMASS=350.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-4-oxo-4-phenyl-2-{[4-(trifluoromethoxy)phenyl]amino}but-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(=CC(=O)c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 INCHI=InChI=1S/C17H12F3NO4/c18-17(19,20)25-13-8-6-12(7-9-13)21-14(16(23)24)10-15(22)11-4-2-1-3-5-11/h1-10,21H,(H,23,24)/b14-10- INCHIAUX=QNUXHSJOVXHJJR-UVTDQMKNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125187 SCANS=22751 65.120216 2090.0 66.755547 2508.0 68.672401 2136.0 68.995537 2739.0 73.968239 2624.0 82.416397 2600.0 84.99054 389670.0 92.399384 2647.0 102.568916 2455.0 103.166878 2222.0 107.038162 14231.0 110.041443 28406.0 118.030487 4736.0 119.050568 9813.0 129.035843 3206.0 131.037521 5367.0 136.237076 2346.0 144.046509 3957.0 146.961563 5530.0 160.04068 21442.0 176.033218 24323.0 209.284332 5548.0 210.070343 2514.0 236.072067 70451.0 237.079773 141305.0 292.459198 2771.0 306.074829 428945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125188 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-DIHYDROXYBENZOIC ACID CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125188 SCANS=22752 54.22863 19038.0 57.67445 19159.0 63.603619 18145.0 64.810097 17452.0 65.039421 34701.0 65.812553 18123.0 67.018494 18615.0 67.444 19604.0 73.254028 18938.0 78.25248 20897.0 79.774857 18595.0 81.034538 264620.0 90.233917 17317.0 91.018944 209882.0 92.370934 20765.0 104.107643 19554.0 108.021896 1101152.0 109.029587 17222956.0 118.642487 19213.0 153.019516 2723472.0 166.12236 21988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125189 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-DIHYDROXYBENZOIC ACID CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125189 SCANS=22753 50.937778 2311.0 51.940769 26615.0 55.93499 3728.0 63.87114 1893.0 65.039268 931672.0 66.694473 2367.0 67.054703 4032.0 67.935577 23520.0 69.033943 3358.0 71.013298 5310.0 72.91375 2750.0 72.937637 10166.0 73.076874 2780.0 81.034042 86633.0 81.070587 3474.0 83.049599 4278.0 83.930382 2461.0 85.945969 5670.0 90.94799 15511.0 93.033958 353628.0 100.031616 2377.0 102.94838 3000.0 104.261147 2758.0 109.028641 105092.0 110.036423 3162.0 111.04435 1498473.0 117.935471 10096.0 118.629211 3185.0 118.942909 18089.0 119.951134 10306.0 125.019417 9485.0 126.961456 2862.0 127.039192 4640.0 131.763885 2380.0 131.951004 3201.0 136.953613 4643.0 137.023346 294154.0 137.034164 22339.0 138.184937 2658.0 140.95076 5792.0 147.820465 2285.0 149.961182 6041.0 154.956741 9842.0 155.033722 146667.0 155.1539 12481.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125190 PEPMASS=466.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-19-8-7-9-20(2)28(19)30-26(33)18-32-25-13-6-5-12-23(25)24(16-27(32)34)29(35)31-15-14-21-10-3-4-11-22(21)17-31/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,33) INCHIAUX=XUHLSWWHVWMZTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125190 SCANS=22754 53.292519 2672.0 55.474369 3006.0 57.443588 2771.0 60.060879 2742.0 66.66626 2807.0 73.940582 3055.0 74.259216 2911.0 91.054283 4808.0 94.05188 2878.0 95.449028 2608.0 99.838348 3084.0 105.069931 31694.0 115.054169 16348.0 117.057159 3248.0 117.060371 3887.0 117.06974 64283.0 128.050049 23499.0 129.070221 5502.0 130.065125 427227.0 132.080765 372998.0 133.052597 25699.0 142.065109 25310.0 144.080368 5021.0 146.060043 50875.0 146.096375 150717.0 156.044312 21844.0 158.060013 471118.0 160.075607 443023.0 169.075851 6992.0 172.076767 3409.0 174.571457 3217.0 185.070541 3914.0 186.054749 164425.0 199.050461 20791.0 212.058014 4469.0 213.06636 5159.0 214.047958 3247.0 230.09639 3228.0 244.112198 5636.0 246.12677 10814.0 256.099304 14292.0 257.109497 4339.0 259.122192 11496.0 261.13858 6062.0 271.122894 18262.0 271.948303 2962.0 273.137939 19190.0 287.118103 14728.0 289.132996 47512.0 305.12793 246840.0 317.128082 183972.0 335.549072 2876.0 345.122925 1116174.0 358.155487 11668.0 397.242432 3688.0 466.210999 6484.0 484.539642 3016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125191 PEPMASS=488.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-19-8-7-9-20(2)28(19)30-26(33)18-32-25-13-6-5-12-23(25)24(16-27(32)34)29(35)31-15-14-21-10-3-4-11-22(21)17-31/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,33) INCHIAUX=XUHLSWWHVWMZTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125191 SCANS=22755 58.0317 2688.0 65.707657 2583.0 74.039818 2407.0 84.959976 5504.0 92.362846 2912.0 196.036438 2616.0 258.799316 3001.0 266.044128 3127.0 357.120239 112277.0 398.931671 3055.0 465.030762 3494.0 488.194061 2426563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125192 PEPMASS=464.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-19-8-7-9-20(2)28(19)30-26(33)18-32-25-13-6-5-12-23(25)24(16-27(32)34)29(35)31-15-14-21-10-3-4-11-22(21)17-31/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,33) INCHIAUX=XUHLSWWHVWMZTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125192 SCANS=22756 61.987679 3438.0 63.701271 2609.0 67.130142 2465.0 92.382652 2593.0 114.269417 2830.0 115.055023 4787.0 116.0504 44753.0 120.081459 5571.0 128.050568 143715.0 130.066254 79069.0 131.037674 4591.0 132.045563 9994.0 132.081223 4515.0 140.050659 5840.0 142.054749 5079.0 142.066238 82902.0 144.045547 75911.0 146.061646 22492.0 156.045715 34012.0 157.053406 37136.0 158.061172 249480.0 167.061829 6018.0 168.045486 42457.0 169.077164 3962.0 172.040665 42841.0 174.056458 18811.0 176.034729 6260.0 184.040482 146398.0 185.047592 3186.0 186.056198 323402.0 191.948303 4101.0 209.599686 4675.0 269.107056 10433.0 271.124359 16273.0 273.143555 2874.0 275.119049 35659.0 285.102692 10773.0 287.12088 4181.0 289.134918 5050.0 291.114136 4948.0 299.119293 10068.0 301.100098 3976.0 303.113861 71890.0 315.114777 13877.0 317.129639 220499.0 319.108795 67572.0 343.109009 11287.0 464.19809 447021.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125193 PEPMASS=510.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,6-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-19-8-7-9-20(2)28(19)30-26(33)18-32-25-13-6-5-12-23(25)24(16-27(32)34)29(35)31-15-14-21-10-3-4-11-22(21)17-31/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,33) INCHIAUX=XUHLSWWHVWMZTM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125193 SCANS=22757 54.887959 2502.0 56.18988 2130.0 60.461651 2502.0 67.315483 2202.0 73.958511 2491.0 87.040123 2805.0 92.383347 2937.0 104.287163 2811.0 128.050247 5444.0 130.066391 2999.0 144.045197 4210.0 158.06131 6204.0 165.850861 2403.0 184.040634 5592.0 186.056656 5632.0 208.581665 8485.0 303.220154 3149.0 317.131409 3518.0 352.974365 2892.0 437.092468 2477.0 464.195526 35399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125194 PEPMASS=201.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(2-methylpropanoylamino)acetylamino]acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(O)=NCC(O)=NCC(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13) INCHIAUX=HZXKIWTUQWWSDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125194 SCANS=22758 58.029411 29788.0 60.029499 3025.0 60.31179 2556.0 69.91198 2619.0 70.029747 6187.0 74.024597 1160092.0 82.066093 5671.0 85.040787 14293.0 86.06105 111712.0 87.056343 2042216.0 88.988091 5360.0 98.061203 179885.0 99.92601 3811.0 100.076889 42851.0 110.970047 13928.0 113.035912 3133.0 114.055656 2763.0 118.681503 3286.0 124.064499 4958.0 126.056107 332160.0 131.04631 15809.0 139.087601 23761.0 157.098297 745832.0 172.884857 4633.0 183.077713 3277.0 201.088226 850691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125195 PEPMASS=225.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(2-methylpropanoylamino)acetylamino]acetic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(O)=NCC(O)=NCC(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13) INCHIAUX=HZXKIWTUQWWSDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125195 SCANS=22759 50.46772 2035.0 56.965271 3640.0 63.703209 2278.0 79.061234 2307.0 92.378883 2269.0 98.021439 84857.0 104.291168 2507.0 105.033653 2625.0 115.816933 2160.0 138.217102 2404.0 150.052536 3116.0 155.041992 2197.0 156.975159 3760.0 163.08316 3441.0 166.065216 20699.0 167.072906 5302.0 168.063248 26725.0 169.089111 3213.0 176.059906 2947.0 178.956726 2997.0 182.084229 4533.0 183.091248 13956.0 201.974258 3914.0 202.038834 4635.0 207.034607 3288.0 207.074524 10663.0 209.011429 11554.0 211.009659 9910.0 220.047852 2904.0 225.04715 105768.0 225.084595 1197297.0 227.021179 24069.0 227.041748 121830.0 229.003357 6834.0 229.021317 39710.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125196 PEPMASS=203.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[2-(2-methylpropanoylamino)acetylamino]acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(O)=NCC(O)=NCC(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13) INCHIAUX=HZXKIWTUQWWSDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125196 SCANS=22760 53.002769 25749.0 53.005249 2342.0 53.998192 2269.0 55.054852 30200.0 59.748699 2243.0 63.296169 2220.0 71.04303 3204.0 71.049622 293888.0 72.081253 1079718.0 76.039703 231818.0 84.959671 4333.0 87.055496 22189.0 88.039879 10148.0 100.075859 336479.0 104.28624 2909.0 104.295013 2957.0 115.050346 14146.0 116.034309 5924.0 118.086403 11698.0 128.07074 1288955.0 133.050079 5223.0 133.061005 108232.0 133.072571 3844.0 133.874313 2143.0 182.98999 3452.0 185.091843 24364.0 201.659683 3005.0 203.037369 4359.0 203.103165 4560.0 210.922531 3371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125197 PEPMASS=403.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-[2-(2-methylpropanoylamino)acetylamino]acetic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C(O)=NCC(O)=NCC(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(2)8(14)10-3-6(11)9-4-7(12)13/h5H,3-4H2,1-2H3,(H,9,11)(H,10,14)(H,12,13) INCHIAUX=HZXKIWTUQWWSDX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125197 SCANS=22761 52.278851 2388.0 62.123421 1939.0 71.860481 2196.0 74.024567 31326.0 76.417381 2352.0 82.420677 2361.0 87.056374 65265.0 98.061493 3406.0 103.716949 2478.0 104.311028 3896.0 116.928574 3442.0 126.05619 11318.0 157.09848 17666.0 186.674713 2320.0 195.646713 2459.0 195.858765 2268.0 201.088379 107335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125198 PEPMASS=438.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccccc2Cl)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H24ClN3O3/c25-20-10-4-2-8-17(20)15-26-22(29)16-28-21-11-5-3-9-18(21)19(14-23(28)30)24(31)27-12-6-1-7-13-27/h2-5,8-11,14H,1,6-7,12-13,15-16H2,(H,26,29) INCHIAUX=IESHIHPXXZTGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125198 SCANS=22762 51.80378 2543.0 64.773361 2543.0 69.070374 106450.0 70.065483 4143.0 73.948013 2672.0 84.075996 2824.0 84.081146 53784.0 98.096581 214779.0 106.064987 3929.0 108.723183 2842.0 110.059891 11115.0 112.075783 350909.0 122.487556 3104.0 128.049652 26537.0 128.697296 2737.0 130.06517 56294.0 133.051819 6547.0 144.08078 3833.0 146.060715 6428.0 156.044449 19733.0 157.051819 3786.0 158.060211 110132.0 160.076004 3529.0 169.076035 45065.0 170.717133 2797.0 180.081223 4204.0 183.091949 3890.0 185.070633 6095.0 186.055084 151054.0 188.847595 4280.0 190.936478 3151.0 197.342392 3372.0 208.1129 5158.0 213.065262 21411.0 213.137802 3918.0 225.138489 85368.0 237.485626 3074.0 239.119278 3223.0 241.133347 56926.0 255.114349 4598.0 257.128357 438147.0 269.128296 584820.0 283.106628 11442.0 297.123199 1221950.0 310.156006 15810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125199 PEPMASS=460.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccccc2Cl)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H24ClN3O3/c25-20-10-4-2-8-17(20)15-26-22(29)16-28-21-11-5-3-9-18(21)19(14-23(28)30)24(31)27-12-6-1-7-13-27/h2-5,8-11,14H,1,6-7,12-13,15-16H2,(H,26,29) INCHIAUX=IESHIHPXXZTGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125199 SCANS=22763 54.4445 2660.0 60.929749 2687.0 64.69342 2972.0 67.633926 2930.0 70.029182 79371.0 73.947128 3862.0 100.075783 95227.0 104.284073 2967.0 105.553711 3029.0 114.055077 211348.0 125.015167 28587.0 128.049438 7261.0 129.069992 6568.0 130.064896 30891.0 133.052246 28286.0 156.04451 28869.0 156.080673 16024.0 158.060257 40900.0 161.046921 4190.0 183.091873 4113.0 186.055298 50131.0 199.085938 7357.0 227.118149 20438.0 243.11293 7927.0 259.107727 247594.0 271.107544 211959.0 299.102356 576076.0 312.133026 4073.0 377.066772 19986.0 457.595947 6381.0 460.13974 5946662.0 462.707825 4409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125200 PEPMASS=482.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[(2-chlorophenyl)methyl]-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccccc2Cl)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H24ClN3O3/c25-20-10-4-2-8-17(20)15-26-22(29)16-28-21-11-5-3-9-18(21)19(14-23(28)30)24(31)27-12-6-1-7-13-27/h2-5,8-11,14H,1,6-7,12-13,15-16H2,(H,26,29) INCHIAUX=IESHIHPXXZTGIU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125200 SCANS=22764 56.7458 2568.0 69.027527 2528.0 82.409447 3378.0 101.021294 3214.0 104.298149 3113.0 136.22435 2852.0 157.978409 2551.0 436.141907 3530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125201 PEPMASS=488.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(Br)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15BrFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=VBTFCVBCINACBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125201 SCANS=22765 96.618362 3203.0 105.069443 6913.0 118.06472 4489.0 130.064804 36947.0 135.026276 4558.0 144.086349 3250.0 145.07576 16696.0 148.021088 3349.0 148.075256 7310.0 150.037201 13116.0 157.075363 19953.0 158.059525 21229.0 158.082901 4020.0 159.067627 17422.0 162.036835 201818.0 164.052048 17101.0 169.075653 13523.0 172.08667 53581.0 174.035828 5066.0 175.032257 23039.0 184.086487 19467.0 185.071182 12665.0 185.094437 12831.0 189.047562 168221.0 190.031662 196239.0 193.042633 100477.0 198.065826 7669.0 202.042664 37085.0 207.056747 4814.0 211.072861 6993.0 212.081375 583069.0 213.089249 39096.0 216.058411 102295.0 217.04274 16172.0 230.03775 283634.0 237.077164 7708.0 238.084061 52961.0 239.091278 4521.0 244.053268 1605820.0 253.053741 22041.0 256.041138 4989.0 257.048248 113648.0 262.06369 36574.0 271.063934 782479.0 299.058899 2164005.0 389.788483 4057.0 488.013763 28703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125202 PEPMASS=486.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(Br)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15BrFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=VBTFCVBCINACBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125202 SCANS=22766 68.013847 3806.0 73.952957 3190.0 78.918533 179834.0 82.400436 2723.0 88.258537 2885.0 92.025253 50344.0 92.376869 3734.0 93.009041 5782.0 96.986412 11309.0 104.288979 3059.0 128.049927 4278.0 131.0616 7411.0 143.195541 2744.0 143.50589 3324.0 155.06134 596264.0 156.056412 6701.0 157.971527 3568.0 158.061066 3270.0 179.992325 23511.0 182.072769 23936.0 187.033401 60815.0 195.921631 3912.0 195.940277 75889.0 197.05899 36262.0 198.066895 19330.0 211.206573 4361.0 211.915726 4901.0 213.077942 5623.0 214.043701 21144.0 225.078003 355475.0 226.938278 41209.0 228.023315 14528.0 230.038895 5350.0 231.923386 23385.0 236.070312 26162.0 237.077866 7307.0 239.912155 18309.0 241.072556 64086.0 255.034668 143723.0 255.907181 11335.0 256.042236 256265.0 257.05011 408428.0 259.918304 196264.0 264.066284 4051.0 269.049866 47581.0 271.065399 60248.0 283.361877 3109.0 297.044556 79346.0 297.406372 3443.0 300.960724 4763.0 304.924561 4372.0 392.015137 69784.0 412.021637 101918.0 440.061859 16169.0 465.99762 248326.0 486.00415 311693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125203 PEPMASS=510.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromo-2-fluorophenyl)-2-[9-(4-methylphenyl)-6-oxohydropurin-8-ylthio]acet amide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(-n2c(SCC(O)=Nc3ccc(Br)cc3F)nc3c(O)ncnc32)cc1 INCHI=InChI=1S/C20H15BrFN5O2S/c1-11-2-5-13(6-3-11)27-18-17(19(29)24-10-23-18)26-20(27)30-9-16(28)25-15-7-4-12(21)8-14(15)22/h2-8,10H,9H2,1H3,(H,25,28)(H,23,24,29) INCHIAUX=VBTFCVBCINACBK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125203 SCANS=22767 73.947212 3392.0 80.50029 2789.0 92.371323 2894.0 114.702072 2873.0 114.92157 2994.0 212.080048 5416.0 230.03981 3060.0 244.054794 21293.0 245.056717 6925.0 257.049316 3356.0 271.064514 16309.0 272.066833 4747.0 279.03006 94372.0 280.03833 23663.0 283.050934 4511.0 301.062958 5501.0 321.042877 5464.0 333.03479 4178.0 347.047668 5676.0 351.043854 6580.0 373.027435 3943.0 445.050507 4131.0 446.053009 3735.0 482.036713 13041.0 509.491425 75173.0 509.999176 2728003.0 510.488342 19689.0 920.688477 3441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125204 PEPMASS=289.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="phenyl 3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C16H16O5/c1-18-13-9-11(10-14(19-2)15(13)20-3)16(17)21-12-7-5-4-6-8-12/h4-10H,1-3H3 INCHIAUX=WJAOHEPEBANKEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125204 SCANS=22768 51.023491 3156.0 53.002739 3391.0 53.039059 31878.0 55.018391 12673.0 56.96526 5741.0 65.038948 105863.0 66.046913 5748.0 66.324821 2812.0 66.751343 3563.0 68.997452 13220.0 69.033997 5928.0 73.484367 2908.0 75.044357 3041.0 77.03894 2836.0 78.046677 2760.0 79.05452 108814.0 81.033707 70735.0 81.070122 50134.0 83.049301 3119.0 84.003647 2653.0 84.959862 18717.0 90.976768 64837.0 91.054558 4899.0 92.026009 3369.0 92.388252 3666.0 93.033447 26827.0 94.041313 13481.0 95.049171 21561.0 96.0569 52750.0 97.028214 2888.0 98.036018 12166.0 104.037758 2897.0 107.085648 5272.0 108.056641 21002.0 109.028328 21128.0 109.064743 71871.0 111.044281 25174.0 111.080254 21418.0 113.023163 12134.0 113.059349 19592.0 121.028381 1884718.0 121.65255 3050.0 122.036186 61934.0 123.044113 3260.0 124.051811 104515.0 124.061523 4780.0 125.060013 4598.0 128.046585 21119.0 135.080261 3764.0 137.023209 26394.0 139.075302 155637.0 141.01825 24049.0 143.069733 3778.0 151.03804 26617.0 152.0466 213647.0 156.04158 39943.0 157.13298 3026.0 184.036301 17314.0 185.080551 15863.0 195.065048 1564082.0 220.934021 33950.0 236.088425 4095.0 242.906647 3680.0 289.106354 170301.0 292.817383 3419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125205 PEPMASS=287.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="phenyl 3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2ccccc2)cc(OC)c1OC INCHI=InChI=1S/C16H16O5/c1-18-13-9-11(10-14(19-2)15(13)20-3)16(17)21-12-7-5-4-6-8-12/h4-10H,1-3H3 INCHIAUX=WJAOHEPEBANKEO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125205 SCANS=22769 51.1936 2222.0 63.532799 2084.0 73.966713 2931.0 82.413803 2697.0 89.744682 2538.0 92.395081 2529.0 92.995728 2302.0 103.019402 2319.0 104.305603 3744.0 107.806587 2507.0 108.990013 19777.0 118.67646 3285.0 124.172157 2176.0 135.475464 2252.0 141.182861 2560.0 142.991989 2718.0 154.99234 9524.0 155.050446 2552.0 183.043808 4255.0 184.052612 116434.0 185.06041 30603.0 192.989532 10238.0 198.032623 4833.0 212.047562 12393.0 213.020294 2711.0 213.054947 4367.0 214.027191 17572.0 215.679382 2934.0 216.989273 11459.0 220.984741 5382.0 225.055588 5087.0 227.034866 9677.0 228.040878 4619.0 229.050552 30299.0 239.034302 4267.0 241.050064 2895.0 242.021606 5218.0 242.985916 4941.0 243.066208 14843.0 253.049286 4230.0 256.037018 3184.0 257.013641 3841.0 257.04541 245699.0 266.986359 29518.0 271.061554 26410.0 272.068604 60809.0 286.972351 34933.0 287.092316 355691.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125206 PEPMASS=641.406 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-({5-[(3-carboxypropanoyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(1-methylviny l)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl}oxycarbonyl)propanoi c acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)CCC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42) INCHIAUX=KVBSNHACBJJCBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125206 SCANS=22770 55.018379 64468.0 66.760513 3706.0 71.013512 102983.0 73.974136 3894.0 82.41861 3523.0 92.401787 3973.0 98.93988 5158.0 99.008781 2676963.0 104.31636 3844.0 118.68232 4246.0 136.245117 4916.0 201.519211 3410.0 208.597153 13399.0 257.93634 3465.0 268.771332 3411.0 541.390076 203698.0 598.40741 4055.0 641.406677 83497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125207 PEPMASS=687.411 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-({5-[(3-carboxypropanoyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(1-methylviny l)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl}oxycarbonyl)propanoi c acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)CCC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42) INCHIAUX=KVBSNHACBJJCBD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125207 SCANS=22771 55.018459 14565.0 56.523701 2722.0 58.688709 2603.0 66.755508 2828.0 71.013512 16987.0 83.728958 3127.0 92.395607 2940.0 95.778572 2713.0 99.008774 438233.0 104.305344 3808.0 118.676552 3024.0 135.221252 2959.0 148.956955 3608.0 163.247086 3420.0 210.105621 4005.0 210.126114 3849.0 221.372437 3082.0 520.562195 3136.0 541.390381 66907.0 641.403503 67287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125208 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vanillylmandelic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125208 SCANS=22772 68.419632 2914.0 82.418007 3376.0 93.034348 3871.0 108.021759 6853.0 109.028999 3747.0 116.372711 2753.0 117.535347 2855.0 121.029167 6849.0 135.046371 2600.0 136.016495 85534.0 136.604691 5282.0 136.615189 2607.0 137.024277 6589554.0 137.446732 6688.0 151.039444 48700.0 153.055191 58235.0 161.769821 3078.0 165.481659 3425.0 197.04541 1656176.0 212.638596 5239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125209 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillylmandelic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125209 SCANS=22773 51.940338 2218.0 55.934662 15370.0 56.942631 139252.0 60.181221 2194.0 60.958111 2790.0 65.03891 4921.0 65.340401 2310.0 72.937393 265563.0 74.952888 7720.0 78.479874 2076.0 82.414192 2262.0 84.93766 3200.0 84.959633 3444.0 88.931999 16684.0 88.952583 2535.0 89.939873 9910.0 90.947723 126825.0 93.033623 3033.0 96.937523 4637.0 99.948013 11593.0 101.579742 2293.0 102.948151 9742.0 104.30545 2093.0 105.033447 4507.0 105.800911 2063.0 106.942413 14536.0 107.950394 11178.0 108.958313 16511.0 111.044273 3810.0 111.59201 2292.0 112.955406 4511.0 113.049713 2412.0 113.963516 269489.0 114.948067 3355.0 117.95726 3609.0 118.942719 11836.0 124.953056 10629.0 125.059464 3654.0 125.96077 14060.0 127.064598 2443.0 130.966141 30528.0 131.973999 99507.0 132.95845 10895.0 136.952927 9121.0 139.076019 2734.0 141.958191 77435.0 148.976624 39284.0 150.955688 3601.0 151.028091 14400.0 154.989822 5076.0 155.059998 8960.0 155.40683 2181.0 155.974518 14718.0 159.968735 79888.0 177.955978 10316.0 178.023987 2248.0 182.984787 5303.0 183.053864 4743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125210 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vanillylmandelic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=CGQCWMIAEPEHNQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125210 SCANS=22774 56.465248 2391.0 66.756889 2209.0 92.400047 2591.0 105.377892 2348.0 136.016693 3058.0 137.024521 25129.0 153.055649 4427.0 188.684769 2471.0 197.045074 28539.0 210.630463 3218.0 220.696304 2325.0 220.976517 2962.0 222.993286 3657.0 278.980988 3914.0 280.996063 5437.0 327.003723 24207.0 340.231079 2907.0 348.985687 3188.0 418.723206 2618.0 599.504089 2394.0 724.981812 2763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125211 PEPMASS=494.233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-c arboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCc3ccccc3)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C32H31NO4/c1-3-9-23-14-16-25(17-15-23)36-19-18-33-22(2)30(32(35)37-21-24-10-5-4-6-11-24)28-20-29(34)26-12-7-8-13-27(26)31(28)33/h4-8,10-17,20,34H,3,9,18-19,21H2,1-2H3 INCHIAUX=LHDWINJHLVHLPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125211 SCANS=22775 50.40815 3621.0 65.039017 126689.0 79.054207 5610.0 91.054337 2432330.0 92.057533 9535.0 93.069901 34925.0 103.054153 6368.0 105.033363 8511.0 105.069656 41399.0 107.049026 26129.0 115.053879 7463.0 117.069977 7294.0 118.685143 4409.0 119.049049 5190.0 121.064781 59572.0 133.064651 87838.0 141.497025 3988.0 149.095856 9194.0 153.070099 17259.0 154.06488 7428.0 155.085098 16728.0 162.102844 9807.0 163.111694 9403.0 165.069458 32944.0 167.072571 105525.0 167.085938 9473.0 168.080338 68554.0 169.088638 28636.0 170.095749 5456.0 175.111816 4213.0 178.078476 6801.0 179.085098 45754.0 180.080719 70528.0 181.063416 9567.0 181.088455 171618.0 182.096252 347927.0 183.067276 19509.0 183.099579 18747.0 184.075012 6237.0 191.072708 17445.0 192.080887 37543.0 193.087341 9192.0 194.059479 10133.0 194.096176 99413.0 195.066483 34224.0 195.103241 72603.0 196.076202 353809.0 196.111816 862272.0 197.083252 592934.0 198.090698 28216.0 198.954956 4435.0 199.062317 19403.0 204.080078 4593.0 205.087921 9252.0 206.09613 26800.0 207.066986 69951.0 207.103638 23302.0 208.07547 299232.0 208.110153 10983.0 208.288208 12011.0 209.083282 727166.0 209.299133 4735.0 210.09111 5554825.0 211.095322 43318.0 212.069382 6194.0 220.075623 7450.0 221.082718 56613.0 222.053955 21586.0 222.090988 422237.0 223.063629 62601.0 223.098709 854535.0 224.106598 862369.0 225.078247 9407.0 225.114075 9647.0 226.08609 52487.0 236.070358 217672.0 236.100845 11110.0 236.106491 9602.0 237.112595 5317.0 238.085846 6841.0 238.122452 15561.0 239.091614 5542.0 240.065109 79514.0 240.093536 4869.0 240.100525 4138.0 241.072845 90453.0 249.076096 6496.0 250.085739 198724.0 252.065506 5093.0 253.072601 5178.0 254.080597 840638.0 262.085754 5639.0 266.081085 36829.0 267.087677 99943.0 268.09552 133460.0 269.120422 4703.0 270.12677 18254.0 271.100555 6980.0 272.105591 33764.0 282.112183 5801.0 286.122772 87103.0 286.158203 7511.0 287.129761 242764.0 288.134094 14566.0 299.128815 10430.0 300.135834 9167.0 313.146362 7782.0 314.116211 8181.0 314.152863 123948.0 328.167603 9469.0 331.118164 9722.0 340.134857 4888.0 358.180969 116532.0 359.187012 2110949.0 372.194885 146875.0 386.17337 46851.0 398.176392 5485.0 403.177032 835200.0 416.18338 19538.0 432.233765 5157.0 450.242004 4006291.0 476.220917 117240.0 494.229004 284727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125212 PEPMASS=493.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=phenylmethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-c arboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCc3ccccc3)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C32H31NO4/c1-3-9-23-14-16-25(17-15-23)36-19-18-33-22(2)30(32(35)37-21-24-10-5-4-6-11-24)28-20-29(34)26-12-7-8-13-27(26)31(28)33/h4-8,10-17,20,34H,3,9,18-19,21H2,1-2H3 INCHIAUX=LHDWINJHLVHLPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125212 SCANS=22776 71.800034 2831.0 84.980057 2962.0 87.950653 2601.0 88.021446 2802.0 91.054337 185276.0 92.057838 5116.0 92.39711 3722.0 96.30278 2475.0 105.033119 4683.0 105.070007 28915.0 107.048897 15051.0 115.053864 4670.0 118.681313 3572.0 119.048683 3294.0 121.063881 4305.0 131.085999 3152.0 133.065033 41843.0 143.049316 5029.0 149.095779 32286.0 153.069107 2736.0 153.397003 3238.0 158.432251 2837.0 161.095886 3932.0 165.069962 14884.0 167.072449 24628.0 169.204041 2947.0 170.802765 3248.0 173.095459 7027.0 175.111679 22691.0 180.082031 10849.0 181.064621 5997.0 181.088913 5174.0 182.096375 97015.0 183.066803 5087.0 184.075089 4018.0 185.083466 6514.0 192.080063 6347.0 194.096039 13720.0 196.075287 41379.0 196.111526 19755.0 197.083023 3895.0 197.116226 4290.0 198.090698 11769.0 204.082199 3600.0 207.067657 68766.0 207.087296 4702.0 208.075562 37827.0 209.083679 48182.0 210.091141 317030.0 211.094833 11478.0 220.075348 11947.0 221.083191 70862.0 222.091217 208161.0 223.06192 10426.0 223.098465 39355.0 224.106705 23223.0 225.110947 11617.0 236.071075 13935.0 238.085342 14193.0 248.070312 20410.0 250.086426 4978.0 252.065033 13910.0 254.079575 6554.0 266.080658 83444.0 267.088257 25753.0 268.093597 3491.0 269.095673 3075.0 288.919281 3417.0 300.102173 6381.0 312.138824 3816.0 314.117493 3528.0 328.134705 5485.0 330.148529 40144.0 344.128571 6481.0 358.179352 382820.0 361.844482 2974.0 384.159973 32192.0 401.161316 3616.0 402.166748 38798.0 449.229858 36170.0 493.224213 663623.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125213 PEPMASS=492.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=phenylmethyl 5-hydroxy-2-methyl-1-[2-(4-propylphenoxy)ethyl]benzo[g]indole-3-c arboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCc1ccc(OCCn2c(C)c(C(=O)OCc3ccccc3)c3cc(O)c4ccccc4c32)cc1 INCHI=InChI=1S/C32H31NO4/c1-3-9-23-14-16-25(17-15-23)36-19-18-33-22(2)30(32(35)37-21-24-10-5-4-6-11-24)28-20-29(34)26-12-7-8-13-27(26)31(28)33/h4-8,10-17,20,34H,3,9,18-19,21H2,1-2H3 INCHIAUX=LHDWINJHLVHLPL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125213 SCANS=22777 77.133827 2265.0 82.443047 2313.0 84.990494 20696.0 112.985542 4072.0 135.081543 26107.0 152.977982 3476.0 172.040634 3297.0 182.061264 2918.0 194.04216 4888.0 194.061142 101996.0 208.076065 10571.0 210.055496 3747.0 212.07196 10774.0 220.9646 2732.0 223.064423 3436.0 234.824463 2867.0 238.050903 43479.0 285.115417 64929.0 287.972504 3506.0 329.105743 59242.0 448.228699 16463.0 491.97229 3075.0 492.218079 81998.0 543.5495 2490.0 607.045471 2769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125214 PEPMASS=609.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1378766 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C27H30O16/c28-6-16-20(34)22(36)24(38)26(42-16)10-1-8(2-13(32)19(10)33)14-5-12(31)18-11(30)3-9(4-15(18)41-14)40-27-25(39)23(37)21(35)17(7-29)43-27/h1-5,16-17,20-30,32-39H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=JQFRAIFJNILXER-AZURIGLZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125214 SCANS=22778 55.377651 3464.0 63.02351 5096.0 65.002808 5564.0 75.244637 3280.0 82.015533 3445.0 82.404343 4474.0 83.013329 5064.0 107.013512 20547.0 121.029587 4280.0 131.950607 3578.0 133.029007 77178.0 149.023941 32466.0 151.003342 88411.0 157.974716 3629.0 171.044586 4728.0 175.039459 52071.0 185.060272 4240.0 189.05574 4623.0 199.039719 42775.0 201.019257 13236.0 211.039261 6508.0 213.055389 5401.0 215.034912 6931.0 217.050415 35036.0 223.040085 3833.0 225.645432 3129.0 227.034241 4261.0 239.03479 4372.0 241.050217 24126.0 243.029053 16127.0 252.962494 3806.0 255.029663 201707.0 256.009277 5194.0 256.037415 55464.0 257.045044 14312.0 267.030884 4578.0 283.024872 86938.0 284.032471 1142690.0 285.040283 2379117.0 297.040558 5936.0 313.034668 4418.0 327.050812 7857.0 447.093384 2212718.0 609.146606 340626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125215 PEPMASS=611.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1378766 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C27H30O16/c28-6-16-20(34)22(36)24(38)26(42-16)10-1-8(2-13(32)19(10)33)14-5-12(31)18-11(30)3-9(4-15(18)41-14)40-27-25(39)23(37)21(35)17(7-29)43-27/h1-5,16-17,20-30,32-39H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=JQFRAIFJNILXER-AZURIGLZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125215 SCANS=22779 51.146542 3499.0 55.06955 3546.0 67.017952 20385.0 68.997223 7304.0 69.033539 13569.0 81.033783 4241.0 82.393013 4475.0 85.028427 17562.0 87.043854 3930.0 117.033379 4459.0 118.88208 3116.0 124.774338 3565.0 135.043961 51326.0 137.022812 15383.0 141.829422 3592.0 146.936996 3340.0 152.274673 4822.0 153.018143 176566.0 161.02269 19312.0 171.028427 18485.0 171.765091 3919.0 179.033615 7189.0 203.032547 3596.0 241.048004 19163.0 263.054596 5147.0 269.044281 21715.0 286.046143 14497.0 287.054596 5763656.0 288.317505 4569.0 449.107147 2357233.0 611.158508 130165.0 615.032349 3880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125216 PEPMASS=633.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1378766 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C27H30O16/c28-6-16-20(34)22(36)24(38)26(42-16)10-1-8(2-13(32)19(10)33)14-5-12(31)18-11(30)3-9(4-15(18)41-14)40-27-25(39)23(37)21(35)17(7-29)43-27/h1-5,16-17,20-30,32-39H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=JQFRAIFJNILXER-AZURIGLZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125216 SCANS=22780 50.946419 2472.0 51.51276 2700.0 60.532879 3636.0 66.737579 3187.0 79.928543 2551.0 104.281067 3518.0 135.419678 2929.0 136.19722 3062.0 283.135864 2774.0 322.112152 2728.0 368.209717 3377.0 415.116943 2849.0 471.091888 33594.0 633.142029 456434.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125217 PEPMASS=645.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1378766 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cc(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12 INCHI=InChI=1S/C27H30O16/c28-6-16-20(34)22(36)24(38)26(42-16)10-1-8(2-13(32)19(10)33)14-5-12(31)18-11(30)3-9(4-15(18)41-14)40-27-25(39)23(37)21(35)17(7-29)43-27/h1-5,16-17,20-30,32-39H,6-7H2/t16-,17-,20-,21-,22+,23+,24-,25-,26+,27-/m1/s1 INCHIAUX=JQFRAIFJNILXER-AZURIGLZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125217 SCANS=22781 58.53595 3170.0 73.954247 2764.0 102.328506 2814.0 136.219742 3416.0 146.961441 6122.0 151.042618 3019.0 159.377991 3001.0 165.325745 2983.0 174.95639 4922.0 227.093765 3151.0 255.03273 4782.0 283.02597 3291.0 284.032471 78243.0 284.066864 3834.0 285.040466 216168.0 304.913452 5708.0 334.732727 3035.0 447.093597 138200.0 526.333679 3230.0 609.146484 94053.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125218 PEPMASS=167.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,3-dimethoxybenzaldehyde CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C=O)c1OC INCHI=InChI=1S/C9H10O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-6H,1-2H3 INCHIAUX=JIVGSHFYXPRRSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125218 SCANS=22782 55.957512 3503.0 56.965229 84124.0 63.10421 3263.0 65.038933 32112.0 66.746933 2895.0 67.054337 7299.0 68.026047 4025.0 71.952187 128211.0 75.527733 3362.0 78.0467 16747.0 79.05452 119069.0 80.369186 2917.0 81.0336 16819.0 81.070122 122310.0 84.758133 6224.0 84.959953 7755452.0 85.162422 3904.0 91.054314 87607.0 92.025864 6653.0 92.381538 3291.0 93.033653 70606.0 94.041397 117186.0 95.049217 54013.0 96.057137 96689.0 99.003502 11996.0 102.948036 19793.0 102.970261 1247481.0 105.033684 4782.0 105.044678 4813.0 106.040947 6148.0 107.049141 61616.0 108.056953 239269.0 109.028427 55091.0 109.064774 205308.0 111.043823 7456.0 120.980827 322433.0 122.036293 79387.0 123.04406 18168.0 124.051903 822781.0 125.059593 43110.0 125.963989 14406.0 125.986214 399881.0 129.155533 3718.0 134.036301 5338.0 135.055527 5029.0 137.059708 1167571.0 138.067734 4455.0 138.991394 23007.0 139.075317 2010569.0 142.966858 3976.0 143.967422 16552.0 143.99675 388336.0 145.016907 5940.0 149.060577 4417.0 151.038666 3987.0 152.046753 121876.0 162.007248 29036.0 163.027298 12409.0 165.054321 3476.0 167.013275 56836.0 167.027786 8469.0 167.07016 422598.0 185.024002 3482.0 231.796204 3206.0 240.165283 3934.0 263.401642 3279.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125219 PEPMASS=181.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-chlorophenyl)prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1cccc(Cl)c1 INCHI=InChI=1S/C9H7ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+ INCHIAUX=FFKGOJWPSXRALK-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125219 SCANS=22783 59.611549 2189.0 66.761757 2382.0 68.995468 30910.0 79.961243 1952.0 83.079163 1882.0 84.990501 2042.0 86.985962 10603.0 92.919678 2193.0 92.993622 94611.0 99.707123 2707.0 104.314796 2429.0 108.483887 2218.0 108.990173 3168.0 112.985519 116726.0 130.992767 3435.0 136.909348 4593.0 136.983551 141071.0 137.01619 45373.0 153.011215 11141.0 180.973083 30338.0 180.989471 44811.0 181.00618 144478.0 185.476028 2269.0 202.337143 2132.0 209.211884 3060.0 209.229919 3071.0 214.348557 2344.0 217.003983 2876.0 238.001526 2502.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125220 PEPMASS=406.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C23H22FN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=KTARKVZSUAEWRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125220 SCANS=22784 61.498291 2523.0 65.852318 3042.0 74.793259 2935.0 78.919006 2872.0 90.007393 2862.0 92.387062 3655.0 110.041229 127758.0 116.092247 3239.0 126.526451 2860.0 128.050766 600900.0 130.066391 3883.0 131.037308 4492.0 132.045639 2803.0 137.339752 2735.0 142.066147 24049.0 144.045654 72370.0 146.061386 58239.0 156.045776 100538.0 157.053619 182213.0 158.025177 13555.0 158.061813 5258.0 167.061371 2999.0 172.040741 132819.0 174.056625 36556.0 176.035767 20659.0 183.033081 12725.0 184.040802 493121.0 185.048874 19064.0 202.051559 13681.0 209.109131 3186.0 212.036667 4567.0 225.140289 11692.0 226.124268 16604.0 227.119675 70564.0 237.104446 41254.0 237.601318 3033.0 241.135345 68233.0 243.113815 12821.0 255.11441 472772.0 269.130188 140527.0 271.109436 86022.0 287.140961 4211.0 295.1091 184185.0 394.333405 2979.0 406.15802 870779.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125221 PEPMASS=408.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C23H22FN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=KTARKVZSUAEWRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125221 SCANS=22785 55.157631 2204.0 66.738121 2344.0 69.066521 3185.0 69.070297 53402.0 70.599586 2191.0 82.193024 2365.0 82.644798 2276.0 84.081123 18928.0 94.282822 2595.0 98.096558 94880.0 112.075768 155075.0 128.049545 13131.0 130.065125 25839.0 156.043732 9207.0 158.060333 49085.0 169.076187 22934.0 174.639786 2351.0 185.071289 5731.0 186.055099 58980.0 198.128967 2867.0 213.065536 10796.0 224.6241 2593.0 225.138275 34435.0 237.700989 2451.0 239.544876 3043.0 241.133774 17981.0 257.128479 165206.0 257.158905 6189.0 269.128174 202613.0 278.362366 2709.0 297.123108 498800.0 310.155457 5584.0 408.112946 3180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125222 PEPMASS=430.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C23H22FN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=KTARKVZSUAEWRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125222 SCANS=22786 57.704151 2642.0 63.9259 2541.0 73.986267 2284.0 74.672508 3298.0 82.396851 3405.0 92.375816 3487.0 104.282738 3068.0 337.572571 2952.0 347.080048 5583.0 430.153412 1576903.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125223 PEPMASS=452.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C23H22FN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=KTARKVZSUAEWRU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125223 SCANS=22787 58.903721 2733.0 73.685982 2251.0 82.407997 2900.0 110.040916 3956.0 124.056473 5626.0 128.050781 28863.0 136.488327 2581.0 157.053589 13542.0 157.990311 2919.0 172.040512 3791.0 184.040482 28937.0 208.340439 4516.0 208.359436 5719.0 241.135315 3794.0 255.11525 25446.0 255.142029 2567.0 295.108795 5921.0 347.70697 2595.0 406.15799 75171.0 452.164337 5307.0 474.428802 2807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125224 PEPMASS=387.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14, 19>.0<19,21>]docosane CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C12CCCCC1CC1C3CC4OC45CC(O)CCC5(C)C3CCC12C INCHI=InChI=1S/C25H38O3/c1-15(26)24-9-5-4-6-16(24)12-20-18-13-21-25(28-21)14-17(27)7-10-23(25,3)19(18)8-11-22(20,24)2/h16-21,27H,4-14H2,1-3H3 INCHIAUX=ZNSPUNVBZGKQFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125224 SCANS=22788 51.605 2388.0 52.559391 2945.0 53.039009 2979.0 54.129269 2683.0 55.054729 22374.0 65.039192 3377.0 67.054718 90974.0 69.070374 25004.0 71.049492 3043.0 72.634163 3262.0 79.054573 61294.0 81.070183 121884.0 83.085823 20854.0 91.054413 73402.0 93.063568 4926.0 93.070061 112667.0 95.085693 81689.0 97.06501 4247.0 97.101044 3220.0 105.069939 159347.0 107.085487 99272.0 107.0979 3593.0 109.065033 7169.0 109.101196 70993.0 117.070061 29117.0 119.085533 105149.0 121.06469 3496.0 121.101189 47449.0 123.080612 5515.0 123.11692 7028.0 124.551826 2696.0 125.096062 12276.0 129.060059 2747.0 129.070175 16062.0 129.628708 2601.0 131.08551 91056.0 133.101227 124393.0 135.080765 6408.0 135.116776 116424.0 135.473907 2865.0 137.095825 6314.0 138.022186 3254.0 139.111465 3760.0 141.069305 3449.0 142.077637 4913.0 143.085709 58171.0 144.093857 4600.0 145.101181 106824.0 147.081345 3255.0 147.116791 176337.0 147.130096 6839.0 149.096024 13923.0 149.13237 75460.0 151.011185 2932.0 151.098984 2781.0 151.111816 77601.0 155.08551 16075.0 157.101181 89911.0 158.108612 11300.0 159.116837 178370.0 161.096252 6268.0 161.132339 104614.0 163.11203 19209.0 163.148422 15914.0 165.127991 17954.0 169.100891 17517.0 171.116852 54282.0 173.132477 145573.0 175.111542 37859.0 175.147919 77774.0 177.127167 32303.0 181.101791 3762.0 183.116241 29432.0 184.124527 4478.0 185.132385 78048.0 187.11409 2676.0 187.148239 61102.0 189.12738 35127.0 189.163803 11700.0 191.142975 36694.0 195.117096 14211.0 197.132507 36148.0 199.147995 87006.0 201.163849 49131.0 203.143524 35051.0 205.158142 5480.0 209.132324 18188.0 211.147446 28957.0 213.16362 51166.0 215.142639 5102.0 215.179672 18604.0 217.158691 18040.0 221.132355 4676.0 221.154236 11467.0 223.147919 21074.0 225.163559 29763.0 227.155411 3240.0 227.179733 28379.0 229.157898 3502.0 231.174652 11722.0 237.163467 16526.0 239.180206 5055.0 241.157425 2959.0 245.189697 5790.0 249.165253 3899.0 251.179932 16556.0 253.196564 11388.0 263.177795 5820.0 265.195892 4855.0 267.210724 5931.0 273.311249 3196.0 277.193756 6008.0 279.211456 4086.0 284.89035 3250.0 291.211273 5154.0 292.21817 4341.0 293.224365 5410.0 307.241608 38551.0 309.220001 5039.0 309.257019 55138.0 311.236816 5780.0 318.235107 3978.0 323.273468 13753.0 325.25293 32374.0 327.2677 15779.0 333.257599 66775.0 341.284973 10820.0 343.264374 5561.0 351.267975 258213.0 354.872742 3217.0 369.278473 528601.0 387.289093 519580.0 394.174225 3149.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125225 PEPMASS=369.279 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-17-hydroxy-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14, 19>.0<19,21>]docosane CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C12CCCCC1CC1C3CC4OC45CC(O)CCC5(C)C3CCC12C INCHI=InChI=1S/C25H38O3/c1-15(26)24-9-5-4-6-16(24)12-20-18-13-21-25(28-21)14-17(27)7-10-23(25,3)19(18)8-11-22(20,24)2/h16-21,27H,4-14H2,1-3H3 INCHIAUX=ZNSPUNVBZGKQFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125225 SCANS=22789 53.039021 6233.0 53.100761 3108.0 55.054722 18513.0 57.070251 3603.0 58.83041 3154.0 65.375587 3169.0 67.054649 135289.0 69.070213 36983.0 71.049553 5328.0 73.06485 3376.0 79.054573 90888.0 81.070183 201810.0 81.075569 6638.0 83.0494 15312.0 83.085831 29171.0 85.065102 7134.0 91.048363 5746.0 91.054398 122118.0 92.366341 3311.0 93.069992 169722.0 93.076637 6658.0 95.078743 5303.0 95.08564 125615.0 95.433746 3270.0 97.064621 4443.0 97.100967 3651.0 105.069893 241147.0 107.085533 144983.0 107.092918 3658.0 109.064583 16816.0 109.101143 98184.0 110.567368 2948.0 117.069908 51554.0 119.085533 167672.0 121.064369 5749.0 121.101112 68585.0 123.079971 14884.0 123.116653 16947.0 125.096008 19020.0 128.06218 4415.0 129.069672 32675.0 130.078247 5148.0 131.07402 3550.0 131.085434 125914.0 133.101089 189586.0 135.080185 16643.0 135.116745 170130.0 135.128448 5441.0 137.095795 23807.0 137.132858 3760.0 139.111679 4965.0 141.069702 5933.0 142.077682 18136.0 143.08548 82036.0 144.093262 16121.0 145.101166 154874.0 147.08078 3792.0 147.11676 227200.0 149.095734 18690.0 149.132568 115506.0 151.111679 146587.0 155.085419 36347.0 156.093445 13846.0 157.101196 170273.0 158.1091 13736.0 159.116745 241930.0 161.096664 5451.0 161.132339 136121.0 163.111877 20324.0 163.148483 21955.0 165.127106 25536.0 167.085083 6043.0 168.09288 4739.0 169.101089 40476.0 170.10907 5083.0 171.116486 77503.0 173.095734 5832.0 173.132523 195528.0 173.149567 7293.0 175.111435 40439.0 175.148056 98068.0 177.127472 48991.0 177.164612 3188.0 179.143311 6488.0 181.100677 15606.0 182.108597 5036.0 183.116959 51081.0 184.123398 6197.0 185.132309 123480.0 187.148117 86305.0 189.127457 48277.0 189.163513 13381.0 191.143066 42031.0 195.116669 20381.0 196.124573 7287.0 197.132782 57604.0 199.147827 99023.0 201.127701 4565.0 201.163162 49170.0 203.143295 52871.0 203.17775 3810.0 205.158798 12253.0 208.124298 5236.0 209.132263 31229.0 211.148224 44351.0 212.156097 3935.0 213.128067 3967.0 213.163559 65327.0 215.14299 14256.0 215.179291 15521.0 217.159348 26576.0 219.175522 3521.0 221.13179 5338.0 221.153702 18123.0 223.147659 51927.0 225.163269 52542.0 227.140915 4485.0 227.178574 51038.0 229.158798 11059.0 231.17424 17209.0 237.16362 18513.0 239.178314 6157.0 241.15889 6145.0 241.193436 4642.0 243.174622 5922.0 245.190109 15533.0 249.16185 3670.0 251.179977 22118.0 253.193954 6089.0 255.173981 12060.0 257.188904 3989.0 263.178009 4223.0 265.193237 12683.0 267.211273 3521.0 269.188019 6179.0 277.194489 5260.0 279.210907 16109.0 291.210907 13778.0 293.225922 20706.0 295.205475 4033.0 297.21994 4230.0 307.241425 44124.0 309.219452 6790.0 309.256805 75253.0 311.234894 7381.0 323.272949 12780.0 325.251862 47314.0 327.26825 27365.0 333.257355 117128.0 351.267731 461338.0 369.278259 1036256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125226 PEPMASS=438.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ac etamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O4/c1-31-20-9-8-15(12-18(20)24)25-21(28)14-27-19-7-3-2-6-16(19)17(13-22(27)29)23(30)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,25,28) INCHIAUX=PVGPPKLRMJFGPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125226 SCANS=22790 50.99815 2955.0 52.941879 2429.0 53.140701 2874.0 53.641109 2398.0 53.795589 3101.0 58.234039 3401.0 73.973572 3481.0 76.158478 3323.0 79.843147 3456.0 107.230164 3931.0 116.049767 4436.0 118.684311 3472.0 123.543327 2686.0 128.050369 461199.0 131.037399 11852.0 132.008789 47901.0 136.249298 3646.0 140.998428 119226.0 142.065842 26852.0 144.045074 72450.0 146.061188 46385.0 156.021896 20110.0 156.045212 88167.0 157.052917 152032.0 158.023758 20876.0 167.061066 13044.0 167.985474 895105.0 169.076706 18049.0 172.040054 124456.0 174.055145 29837.0 176.035004 20994.0 183.031845 13794.0 183.091904 30249.0 184.040024 417228.0 185.047928 18200.0 193.312286 2881.0 195.055893 12801.0 195.092712 3567.0 197.107727 4442.0 202.050568 4649.0 211.124222 17413.0 212.035065 4928.0 212.107315 12062.0 213.102905 89157.0 223.086639 23202.0 225.103683 3560.0 226.088928 4724.0 227.118881 40084.0 229.097702 15829.0 241.098022 446670.0 255.113632 184948.0 257.093018 123800.0 273.124023 5606.0 281.092957 143705.0 353.283051 3249.0 423.099335 129310.0 423.163696 4404.0 438.122437 1072335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125227 PEPMASS=440.137 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ac etamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O4/c1-31-20-9-8-15(12-18(20)24)25-21(28)14-27-19-7-3-2-6-16(19)17(13-22(27)29)23(30)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,25,28) INCHIAUX=PVGPPKLRMJFGPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125227 SCANS=22791 54.193779 2646.0 55.054741 20166.0 70.065781 4276.0 73.312157 2874.0 84.075607 5356.0 84.081062 104421.0 92.38295 3877.0 95.082077 2458.0 98.060158 175244.0 120.696762 2461.0 128.049377 15090.0 130.065109 19271.0 133.052383 3144.0 146.059418 2943.0 156.04483 11994.0 156.082245 3385.0 158.060074 36712.0 169.076538 16494.0 186.054886 74098.0 189.412186 2623.0 194.096939 3139.0 199.124146 4480.0 209.10614 2957.0 211.122559 20580.0 213.065781 11313.0 226.068298 2440.0 227.117706 15759.0 243.112686 165232.0 255.112686 183558.0 283.107574 441993.0 296.138611 5145.0 362.560638 2916.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125228 PEPMASS=462.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ac etamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O4/c1-31-20-9-8-15(12-18(20)24)25-21(28)14-27-19-7-3-2-6-16(19)17(13-22(27)29)23(30)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,25,28) INCHIAUX=PVGPPKLRMJFGPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125228 SCANS=22792 55.65313 3030.0 104.297394 2939.0 152.072906 2517.0 181.848495 2657.0 210.493759 3630.0 406.6763 2591.0 444.108612 5751.0 462.118774 1668675.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125229 PEPMASS=484.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-chloro-4-methoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]ac etamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc1Cl INCHI=InChI=1S/C23H22ClN3O4/c1-31-20-9-8-15(12-18(20)24)25-21(28)14-27-19-7-3-2-6-16(19)17(13-22(27)29)23(30)26-10-4-5-11-26/h2-3,6-9,12-13H,4-5,10-11,14H2,1H3,(H,25,28) INCHIAUX=PVGPPKLRMJFGPD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125229 SCANS=22793 55.171501 2541.0 73.970139 2946.0 84.897667 2517.0 128.051147 3588.0 167.98558 12188.0 184.040222 4324.0 210.179504 5283.0 241.098114 3731.0 344.339996 2285.0 438.121582 19950.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125230 PEPMASS=422.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2C)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)17-13-21(27)25(19-11-7-5-9-16(17)19)14-20(26)24-18-10-6-4-8-15(18)2/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=UMLFMMPXTFFHMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125230 SCANS=22794 72.554428 2453.0 83.886032 2574.0 102.852783 2370.0 106.066422 4517.0 112.041618 2407.0 115.055527 3202.0 116.050751 11531.0 128.050659 59428.0 130.056488 4279.0 130.06636 59703.0 144.045685 43626.0 146.991333 2376.0 156.06958 3939.0 157.077209 4686.0 158.048416 29603.0 158.061508 52812.0 160.040817 12716.0 172.041107 9897.0 176.071869 18593.0 180.412308 2236.0 184.040344 5401.0 197.108414 4878.0 199.123932 25915.0 201.102982 4361.0 202.051239 3688.0 211.973251 2733.0 213.103455 39451.0 229.097549 23910.0 243.113434 3621.0 245.092957 5261.0 269.093781 2773.0 275.103851 6104.0 291.114594 36568.0 373.523438 2508.0 376.16687 293504.0 382.395721 2989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125231 PEPMASS=376.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2C)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)17-13-21(27)25(19-11-7-5-9-16(17)19)14-20(26)24-18-10-6-4-8-15(18)2/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=UMLFMMPXTFFHMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125231 SCANS=22795 51.086479 2762.0 59.013302 14901.0 67.891899 3025.0 78.992447 3207.0 80.050377 4828.0 86.060997 4714.0 92.050453 25477.0 95.813202 3007.0 100.076683 16546.0 106.06601 54101.0 115.054993 23883.0 116.050331 148286.0 116.941299 2723.0 118.029022 3819.0 128.050369 668123.0 130.065964 539632.0 132.045319 36673.0 142.029617 4469.0 142.06601 28459.0 143.06131 7035.0 144.045212 451529.0 144.081345 19338.0 146.024536 12254.0 146.060776 25103.0 156.045563 31358.0 156.068665 45996.0 157.053391 16590.0 157.076889 47847.0 158.048157 195027.0 158.061218 404820.0 160.040192 207932.0 160.076157 3700.0 167.061142 6004.0 169.076797 7077.0 172.040176 128077.0 172.057159 4424.0 174.055893 49705.0 176.071396 112687.0 182.048691 15930.0 183.054947 3749.0 183.093048 16385.0 183.913162 3559.0 184.04007 79204.0 195.093018 17127.0 197.108231 62733.0 199.123825 282391.0 200.108078 3845.0 201.103119 164701.0 202.051102 48732.0 210.405533 5504.0 210.425659 3850.0 213.10318 210851.0 215.118561 49341.0 225.104111 4170.0 229.097992 279210.0 231.113647 14412.0 243.113846 134882.0 245.092972 167802.0 269.092682 77256.0 275.069641 6026.0 275.103729 176258.0 275.193604 3231.0 287.102081 4587.0 291.114044 654635.0 335.105835 5354.0 375.124573 2896.0 376.166809 679804.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125232 PEPMASS=400.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2C)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)17-13-21(27)25(19-11-7-5-9-16(17)19)14-20(26)24-18-10-6-4-8-15(18)2/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=UMLFMMPXTFFHMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125232 SCANS=22796 55.972408 2394.0 67.554024 2493.0 82.152458 2564.0 82.387321 2928.0 103.188362 2207.0 104.270523 3377.0 107.850601 2478.0 110.132759 2840.0 118.640244 2951.0 126.987984 2429.0 130.054016 2734.0 130.064713 3965.0 152.128281 3076.0 156.197388 2997.0 158.05896 3007.0 243.114548 3982.0 293.087463 3448.0 311.619507 3078.0 382.152985 14976.0 388.943146 2882.0 400.162598 2444811.0 418.174316 4303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125233 PEPMASS=378.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2ccccc2C)c2ccccc12 INCHI=InChI=1S/C22H23N3O3/c1-3-12-23-22(28)17-13-21(27)25(19-11-7-5-9-16(17)19)14-20(26)24-18-10-6-4-8-15(18)2/h4-11,13H,3,12,14H2,1-2H3,(H,23,28)(H,24,26) INCHIAUX=UMLFMMPXTFFHMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125233 SCANS=22797 65.497322 2653.0 69.975479 2777.0 70.065407 3983.0 78.308746 2228.0 86.060112 10968.0 118.990143 2889.0 128.049332 72592.0 130.065063 237344.0 133.052002 12437.0 142.261398 2712.0 144.044388 24722.0 146.059967 112339.0 155.060287 3139.0 156.043991 14069.0 157.075897 13759.0 158.05983 117955.0 162.628693 2203.0 173.070847 17737.0 174.054825 3145.0 186.054962 15117.0 201.065857 20995.0 208.267105 2848.0 215.117554 11649.0 231.112366 205162.0 243.112473 166072.0 260.891846 3127.0 271.107178 567955.0 284.138794 10510.0 378.154388 9637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125234 PEPMASS=487.343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22?,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-XLDSUCGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125234 SCANS=22798 81.976784 2865.0 82.391937 2686.0 86.882019 2729.0 118.651337 3343.0 196.297791 2767.0 205.559204 3178.0 214.301392 2920.0 218.587509 3593.0 220.631073 2936.0 227.6483 3346.0 315.900726 3105.0 409.310547 15905.0 421.311615 3601.0 487.342957 2648073.0 620.044922 2954.0 683.590515 3466.0 705.45105 3272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125235 PEPMASS=511.339 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22?,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-XLDSUCGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125235 SCANS=22799 57.070141 2475.0 66.499832 2710.0 66.735367 3183.0 70.165848 2886.0 84.081032 6337.0 92.367958 3161.0 102.090607 2638.0 116.106773 11282.0 136.197968 2740.0 153.226791 2759.0 185.657669 2452.0 283.265106 3077.0 290.039734 3462.0 467.348541 4676.0 511.339417 1342281.0 529.347168 3758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125236 PEPMASS=533.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22?,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-XLDSUCGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125236 SCANS=22800 53.780731 2570.0 56.303539 2260.0 65.625168 2387.0 73.947029 2596.0 85.365181 2975.0 93.307121 2440.0 157.955597 3253.0 188.364655 2615.0 220.014511 3220.0 266.798126 2929.0 487.34317 179803.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125237 PEPMASS=471.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22?,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-XLDSUCGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125237 SCANS=22801 52.658791 2841.0 55.054619 14175.0 57.070412 2579.0 58.633221 2663.0 66.736382 2426.0 67.054543 16309.0 69.070122 18195.0 79.054337 13934.0 81.070122 43636.0 83.085533 5712.0 91.054207 13690.0 93.064346 2738.0 93.070122 39334.0 95.085632 71696.0 97.100533 3781.0 98.165947 2551.0 104.277817 3233.0 105.069946 46746.0 105.170464 2471.0 107.08548 61979.0 109.101082 33129.0 117.069397 11403.0 119.08551 70713.0 121.101112 42837.0 123.116501 5932.0 125.095772 6434.0 131.085648 31552.0 133.101486 53177.0 135.080383 2765.0 135.117188 23059.0 143.085083 10547.0 145.101273 51727.0 147.116898 24550.0 149.133408 7465.0 153.091064 3113.0 155.085419 2910.0 157.100174 14460.0 159.116928 45465.0 161.132309 22173.0 163.147964 11132.0 171.115707 11641.0 173.132385 29875.0 175.147842 28797.0 177.163406 10949.0 185.132477 5356.0 187.148026 31046.0 189.163849 30758.0 191.142059 12003.0 191.178696 10254.0 199.147751 17415.0 201.163452 38182.0 203.1436 4863.0 203.179245 19979.0 205.158951 36822.0 205.193329 2989.0 211.147339 3707.0 211.898438 2888.0 213.163055 14556.0 215.179092 11734.0 219.173874 19484.0 221.153244 3668.0 223.169785 3049.0 229.193787 4292.0 237.185349 3990.0 247.168503 25602.0 261.183228 12132.0 275.200043 4288.0 327.230133 4338.0 389.320435 4241.0 407.329468 38404.0 423.32489 4823.0 425.342529 21663.0 435.32663 25010.0 453.334747 48200.0 471.348785 33942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125238 PEPMASS=975.693 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Asiatic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22?,23+,24+,26+,27+,28-,29-,30+/m1/s1 INCHIAUX=JXSVIVRDWWRQRT-XLDSUCGTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125238 SCANS=22802 71.040176 4400.0 79.816109 4607.0 82.393402 5260.0 86.384987 5220.0 92.370483 3906.0 104.35939 3735.0 132.0504 4372.0 185.376862 4365.0 209.649246 4133.0 221.719986 5104.0 277.11853 5028.0 303.408997 5781.0 487.343109 1544175.0 496.619415 4654.0 546.685486 5157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125239 PEPMASS=325.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-1-[2-(4-methylphenoxy)ethyl]-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2cc(Br)c(O)nc2=O)cc1 INCHI=InChI=1S/C13H13BrN2O3/c1-9-2-4-10(5-3-9)19-7-6-16-8-11(14)12(17)15-13(16)18/h2-5,8H,6-7H2,1H3,(H,15,17,18) INCHIAUX=KJXSGARQJQEYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125239 SCANS=22803 53.002628 5488.0 53.039211 4296.0 55.018181 4059.0 56.049999 10256.0 57.03397 3163.0 58.669868 2753.0 65.03891 49403.0 66.034187 13474.0 67.018021 5804.0 67.041946 51670.0 67.054573 18669.0 68.049843 4828.0 70.931168 3363.0 77.629669 2659.0 79.05442 57739.0 81.095016 2558.0 82.409637 3481.0 84.044403 6319.0 84.582573 2751.0 86.023666 5740.0 90.024719 2597.0 91.054291 300768.0 92.933533 37867.0 94.028763 36661.0 95.036438 29124.0 95.048912 4537.0 96.04422 6221.0 104.933487 26061.0 105.069931 79805.0 105.928169 3408.0 106.040558 2669.0 107.049057 26076.0 107.085442 177259.0 108.056938 13877.0 109.064697 34808.0 114.20575 3077.0 115.054092 89777.0 117.069687 46214.0 117.928467 25954.0 118.675034 3067.0 118.94899 48742.0 119.060226 18546.0 119.943901 6655.0 120.056458 5349.0 129.135284 2628.0 131.944122 3660.0 133.064346 4283.0 135.080276 95540.0 139.050583 26203.0 145.959885 132820.0 146.944153 43077.0 147.939102 14523.0 164.19664 2923.0 173.919571 60182.0 173.954742 1298126.0 189.936203 30259.0 190.944809 93097.0 214.571503 3339.0 216.960449 2546454.0 289.101288 2862.0 325.017517 384154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125240 PEPMASS=323.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-bromo-1-[2-(4-methylphenoxy)ethyl]-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCn2cc(Br)c(O)nc2=O)cc1 INCHI=InChI=1S/C13H13BrN2O3/c1-9-2-4-10(5-3-9)19-7-6-16-8-11(14)12(17)15-13(16)18/h2-5,8H,6-7H2,1H3,(H,15,17,18) INCHIAUX=KJXSGARQJQEYOT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125240 SCANS=22804 65.617592 2236.0 69.280243 1952.0 92.398087 2082.0 92.995857 8373.0 107.050262 209762.0 192.988922 22093.0 214.946198 10774.0 216.990234 3385.0 258.980438 10155.0 270.306183 2610.0 282.982788 3542.0 302.98996 2794.0 323.002594 5375.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125241 PEPMASS=393.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=LZSKSTYJGTWFCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125241 SCANS=22805 60.53133 2773.0 64.957764 3488.0 80.528091 3075.0 84.985451 7455.0 96.278831 3377.0 104.049477 12194.0 105.057358 32672.0 107.02388 4940.0 108.055687 4639.0 123.067429 4200.0 124.051064 4134.0 133.052109 69246.0 137.045792 44096.0 139.991562 13488.0 149.045486 54547.0 150.053345 73273.0 150.996704 26303.0 151.061371 179318.0 152.027283 6567.0 153.022812 4884.0 154.006409 3418.0 161.045868 11924.0 162.053711 37122.0 163.061264 84395.0 167.784988 3055.0 168.022217 43497.0 170.038788 3489.0 170.966965 3099.0 177.022018 4464.0 179.056366 5969.0 181.0177 755836.0 181.959656 3645.0 182.024689 3759.0 183.033737 12420.0 183.975418 22699.0 186.033005 4085.0 194.333481 3578.0 195.033417 2303142.0 213.043655 23172.0 222.045135 15159.0 222.386917 3386.0 223.028214 2604954.0 236.059082 23385.0 276.00528 3189.0 284.512085 3153.0 375.985626 14612.0 393.995819 140579.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125242 PEPMASS=391.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=LZSKSTYJGTWFCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125242 SCANS=22806 57.975159 29084.0 66.751472 3284.0 76.802406 3003.0 78.918556 109710.0 79.029778 29198.0 100.389328 2794.0 106.040756 15226.0 106.77401 3246.0 107.024879 2876.0 118.040283 3959.0 122.0354 10284.0 125.017532 5109.0 134.022964 16581.0 137.004547 5867.0 137.046524 4673.0 138.012772 49841.0 147.031342 6087.0 149.046524 276664.0 152.028519 46958.0 160.039383 4088.0 162.001892 34908.0 162.054398 3941.0 164.057297 3373.0 165.025528 2645.0 165.041504 17367.0 165.995422 3778.0 173.11145 2613.0 179.003036 85499.0 180.010834 576729.0 181.018661 562686.0 184.602386 2652.0 186.460632 2686.0 193.0186 55615.0 194.95578 11867.0 195.034271 121254.0 208.947968 51566.0 213.931732 22895.0 221.013626 63401.0 230.945953 2619.0 241.927826 95186.0 274.993866 16613.0 302.975983 13890.0 317.999329 154484.0 348.975189 5597.0 391.982269 429532.0 479.959381 3061.0 517.122009 2730.0 631.685547 2978.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125243 PEPMASS=415.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(O)ncnc21 INCHI=InChI=1S/C14H12BrN5O2S/c1-20-12-11(13(22)17-7-16-12)19-14(20)23-6-10(21)18-9-4-2-8(15)3-5-9/h2-5,7H,6H2,1H3,(H,18,21)(H,16,17,22) INCHIAUX=LZSKSTYJGTWFCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125243 SCANS=22807 63.43634 2341.0 73.376411 2331.0 73.941467 2832.0 79.97271 2582.0 80.513588 2491.0 82.415871 2515.0 92.364906 3706.0 97.928467 2461.0 104.268494 3513.0 181.017197 4105.0 182.776642 2924.0 195.03302 13484.0 197.031464 3541.0 204.007797 29860.0 245.010193 3795.0 257.001038 3465.0 301.172333 2862.0 415.47049 29825.0 415.977905 1478135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125244 PEPMASS=450.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]aceta mide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1OC INCHI=InChI=1S/C24H25N3O6/c1-31-20-8-7-16(13-21(20)32-2)25-22(28)15-27-19-6-4-3-5-17(19)18(14-23(27)29)24(30)26-9-11-33-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,28) INCHIAUX=WLLZCSGOEJWZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125244 SCANS=22808 67.489563 2263.0 81.805496 2442.0 84.045227 2626.0 86.060966 10555.0 92.407021 2920.0 95.658783 2683.0 104.322884 3060.0 122.024788 5293.0 128.050751 48644.0 130.066116 16128.0 137.048492 4434.0 141.553726 2510.0 144.045349 21543.0 146.060913 6135.0 149.012039 44083.0 156.045639 17046.0 157.05307 22302.0 158.022842 3439.0 158.061127 23217.0 164.034973 14238.0 172.040192 17241.0 174.055847 11708.0 184.040604 93123.0 198.400513 2850.0 202.050705 10899.0 220.710571 2800.0 223.095108 2519.0 229.09845 17121.0 257.093018 52634.0 271.10907 67775.0 273.087585 17780.0 297.088501 30784.0 384.103516 2681.0 418.07193 2809.0 450.167145 96316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125245 PEPMASS=496.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]aceta mide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1OC INCHI=InChI=1S/C24H25N3O6/c1-31-20-8-7-16(13-21(20)32-2)25-22(28)15-27-19-6-4-3-5-17(19)18(14-23(27)29)24(30)26-9-11-33-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,28) INCHIAUX=WLLZCSGOEJWZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125245 SCANS=22809 81.947548 2417.0 86.061493 2953.0 102.569672 2410.0 103.288193 2517.0 103.920601 3935.0 104.326317 2854.0 128.050308 20458.0 137.049637 2701.0 144.046082 4022.0 149.012054 11032.0 157.053055 5741.0 158.061996 10064.0 164.035706 3282.0 172.04129 4872.0 184.04068 35688.0 248.822052 2648.0 257.093506 18642.0 271.109497 4598.0 273.087891 2956.0 291.883484 3697.0 297.088867 4781.0 450.167542 77950.0 450.232544 4339.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125246 PEPMASS=474.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]aceta mide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1OC INCHI=InChI=1S/C24H25N3O6/c1-31-20-8-7-16(13-21(20)32-2)25-22(28)15-27-19-6-4-3-5-17(19)18(14-23(27)29)24(30)26-9-11-33-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,28) INCHIAUX=WLLZCSGOEJWZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125246 SCANS=22810 56.81131 2793.0 114.055061 4912.0 115.963043 2866.0 123.963913 2957.0 129.934784 2909.0 271.108185 3869.0 323.178314 3065.0 456.15509 6655.0 474.163177 2203067.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125247 PEPMASS=452.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,4-dimethoxyphenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]aceta mide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1OC INCHI=InChI=1S/C24H25N3O6/c1-31-20-8-7-16(13-21(20)32-2)25-22(28)15-27-19-6-4-3-5-17(19)18(14-23(27)29)24(30)26-9-11-33-12-10-26/h3-8,13-14H,9-12,15H2,1-2H3,(H,25,28) INCHIAUX=WLLZCSGOEJWZGW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125247 SCANS=22811 51.55278 2566.0 61.7938 2436.0 70.02906 70106.0 79.958328 2753.0 89.471008 2541.0 92.411987 3801.0 100.075653 105560.0 110.059937 4041.0 111.118263 2725.0 114.054932 208696.0 121.635887 3080.0 128.049347 12261.0 129.06929 3349.0 130.065155 19839.0 132.120041 3001.0 133.052292 20712.0 138.054626 33045.0 139.058029 13680.0 146.060226 3162.0 147.527466 2731.0 153.078232 53543.0 154.081436 28042.0 156.044159 22906.0 156.080811 16596.0 158.059982 34338.0 182.753876 2992.0 183.091904 3744.0 186.054871 59579.0 195.091492 3017.0 199.086838 13857.0 215.117218 4624.0 227.116669 19791.0 243.111893 6263.0 259.107452 267394.0 260.111084 15324.0 267.57077 2834.0 271.107239 274464.0 272.111237 21436.0 299.102081 610310.0 300.104736 25512.0 312.133179 4293.0 329.687775 2944.0 338.431061 2686.0 356.652191 2701.0 452.184357 3683.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125248 PEPMASS=447.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1454040 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6+/t14-,16-,18+,19-,21-/m1/s1 INCHIAUX=SYRURBPRFQUYQS-DDTAXGBBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125248 SCANS=22812 66.752289 3042.0 73.962753 3464.0 87.944237 3127.0 92.39167 3779.0 95.013344 12146.0 107.013817 17264.0 107.049988 3791.0 109.029381 6288.0 121.029373 12871.0 123.008827 100661.0 125.024651 4619.0 133.02951 360917.0 134.037186 3378.0 135.045151 386814.0 146.961288 24980.0 147.009537 2955.0 149.024353 85143.0 149.99588 23110.0 151.003738 61989.0 161.023956 26763.0 163.003708 20011.0 167.050873 4249.0 169.014114 35885.0 170.320007 3852.0 173.061264 3270.0 174.955704 36632.0 175.002853 14859.0 175.998199 3214.0 176.011993 54362.0 177.018814 4357.0 183.045654 3452.0 185.060547 20984.0 187.040649 4321.0 195.045349 11528.0 199.039749 6375.0 200.047333 6299.0 201.056 30123.0 209.42247 4613.0 211.040253 44006.0 212.047012 4052.0 213.055725 31128.0 214.026672 6701.0 215.034653 4184.0 223.038956 4851.0 224.047043 4034.0 226.02771 3845.0 227.034607 28779.0 228.042587 14819.0 229.050018 49726.0 239.034821 62668.0 240.042389 17837.0 241.051285 22484.0 242.022049 18859.0 242.942505 15972.0 255.030258 18895.0 256.037689 32655.0 257.04541 84954.0 267.03067 21394.0 268.036804 10929.0 284.032501 106697.0 285.040405 2470984.0 327.053253 5152.0 447.093262 444201.0 465.10437 5466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125249 PEPMASS=449.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1454040 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6+/t14-,16-,18+,19-,21-/m1/s1 INCHIAUX=SYRURBPRFQUYQS-DDTAXGBBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125249 SCANS=22813 53.039089 6021.0 55.01836 6476.0 65.038933 14512.0 66.048248 3434.0 68.496078 3059.0 68.997383 4340.0 69.033859 12764.0 73.955048 3596.0 79.017937 21741.0 79.054497 7226.0 81.033669 6507.0 85.028503 19758.0 89.039101 5767.0 93.03331 18095.0 95.012688 7665.0 95.049309 4207.0 97.028542 21933.0 100.144669 3127.0 105.033546 135680.0 107.012703 22568.0 107.048943 30729.0 109.028214 16214.0 112.015091 3686.0 115.05439 5768.0 121.028389 3962.0 123.007637 116635.0 123.044212 3253.0 125.023193 46132.0 128.061981 5983.0 129.069916 65060.0 133.028625 17645.0 134.035706 5733.0 135.044159 32798.0 137.023499 23610.0 139.05426 33081.0 141.069885 23130.0 145.063583 3385.0 149.023209 23377.0 150.030563 5003.0 151.002411 21506.0 151.039185 5191.0 152.008957 3658.0 153.018188 892996.0 157.064774 96121.0 161.023254 481296.0 161.057449 4694.0 163.039032 15220.0 165.017975 13389.0 167.048523 59421.0 169.013153 27446.0 169.064926 11576.0 171.043915 13794.0 175.07515 7570.0 179.034592 9938.0 185.059631 240118.0 189.05481 22773.0 191.034042 17921.0 195.04393 40840.0 197.05896 22203.0 200.694931 3104.0 203.069672 33716.0 205.013733 4262.0 209.044495 4496.0 213.054474 213982.0 216.040741 13516.0 217.049362 64440.0 223.039017 20341.0 225.054443 4828.0 229.049805 3961.0 231.064926 358577.0 241.049255 444045.0 258.052734 3644.0 259.059601 69247.0 269.044006 148145.0 287.054718 2982060.0 376.765442 3315.0 410.390442 3230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125250 PEPMASS=895.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1454040 CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C(=Cc2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O INCHI=InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6+/t14-,16-,18+,19-,21-/m1/s1 INCHIAUX=SYRURBPRFQUYQS-DDTAXGBBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125250 SCANS=22814 67.29335 3755.0 70.78405 3715.0 92.389648 4759.0 104.300346 5295.0 109.719643 3467.0 114.671654 4114.0 117.130577 3206.0 123.00853 28390.0 133.029495 78936.0 135.045074 83890.0 136.230301 4315.0 146.009766 3418.0 149.024521 15424.0 151.003235 15081.0 160.179153 3536.0 169.013931 7307.0 175.255737 3541.0 176.012222 8624.0 191.107986 3514.0 201.055191 5076.0 211.039856 5922.0 213.056122 4223.0 227.033722 5783.0 229.050613 5817.0 239.035019 8258.0 257.04541 14395.0 284.03186 14426.0 285.040192 395910.0 447.093262 312463.0 465.105072 6266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125251 PEPMASS=172.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminobenzenesulfonic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125251 SCANS=22815 55.297699 16937.0 64.608032 21434.0 73.952118 23857.0 76.830719 20113.0 79.957222 5020730.0 102.189819 21944.0 107.037354 36310.0 108.045532 994239.0 108.054123 35509.0 109.989357 20023.0 112.521843 20451.0 157.976974 22245.0 166.198685 20803.0 172.007401 12266379.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125252 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Amino-5-hydroxybenzoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)cc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) INCHIAUX=QPEJHSFTZVMSJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125252 SCANS=22816 54.674301 16180.0 55.935059 84894.0 60.5233 18276.0 65.039284 847108.0 67.042557 18055.0 67.05497 17431.0 68.013687 214092.0 70.659012 17414.0 71.929604 23001.0 72.937729 33660.0 80.05011 189873.0 81.03405 467310.0 82.065689 180631.0 82.378708 23219.0 89.94017 20229.0 92.050034 881390.0 92.355324 22208.0 93.033997 444408.0 93.057777 20495.0 108.044724 465034.0 109.028992 34652.0 109.052528 105382.0 110.060387 1540860.0 111.044403 508538.0 125.960747 20775.0 126.044533 18547.0 126.055038 589452.0 135.945435 81917.0 136.039368 1292022.0 136.175964 21008.0 137.023483 187665.0 153.955307 42076.0 154.049896 8250853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125253 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Amino-5-hydroxybenzoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)cc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) INCHIAUX=QPEJHSFTZVMSJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125253 SCANS=22817 60.994789 2129.0 63.958691 2090.0 66.0345 3333.0 71.114418 1812.0 77.635422 1967.0 79.777107 2400.0 83.393219 2066.0 87.24308 1942.0 108.045639 205222.0 152.035645 61886.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125254 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3695-24-7 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)C(=O)O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=PXMUSCHKJYFZFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125254 SCANS=22818 50.55159 2467.0 56.781052 2435.0 65.795967 2666.0 66.749313 2963.0 81.034393 4136.0 92.390106 2618.0 93.034561 12757.0 96.500343 2582.0 108.021729 11672.0 109.029579 17350.0 110.999313 2822.0 111.939003 2747.0 121.02919 6309.0 123.008438 2759.0 124.016251 4772.0 125.024986 4176.0 128.763489 2497.0 136.0168 1040544.0 136.225067 2596.0 137.024597 3106188.0 138.031677 3447.0 150.911194 3008.0 151.040253 1393367.0 152.011383 12758.0 153.055801 233629.0 178.948151 2770.0 197.04567 446883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125255 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3695-24-7 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)C(=O)O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=PXMUSCHKJYFZFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125255 SCANS=22819 60.319962 2401.0 65.039017 626155.0 67.054588 3440.0 70.942062 12932.0 79.054428 10396.0 84.960037 20461.0 85.028587 67142.0 88.952209 2664.0 92.386276 2658.0 93.03363 399547.0 95.049187 3679.0 97.064949 25375.0 102.969597 3110.0 104.295029 3255.0 104.964256 5611.0 106.980164 3974.0 107.048683 3449.0 110.036179 81905.0 111.044037 684657.0 111.968224 6099.0 118.665314 2435.0 121.028358 452012.0 123.043716 3206.0 125.059639 505810.0 125.60421 2380.0 134.059662 5574.0 134.974655 5093.0 138.031342 20025.0 139.039062 24277.0 149.023254 483262.0 153.054489 303920.0 181.049347 440677.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125256 PEPMASS=221.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3695-24-7 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(O)C(=O)O)cc1O INCHI=InChI=1S/C9H10O5/c1-14-7-3-2-5(4-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13) INCHIAUX=PXMUSCHKJYFZFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125256 SCANS=22820 53.74012 2042.0 58.627998 2163.0 73.047203 30951.0 90.976891 2873.0 91.057541 54460.0 104.293694 2257.0 118.662422 2243.0 175.036331 25519.0 203.031387 43563.0 212.340042 2234.0 221.085007 4319.0 224.849686 2339.0 239.094772 36227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125257 PEPMASS=437.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{(1E)-2-[2-hydroxy-5-(naphthyldiazenyl)phenyl]-1-azavinyl}-2H-benzo[3,4-d]1, 3-dioxolan-5-ylcarboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1cc(N=Nc2cccc3ccccc23)ccc1O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C25H18N4O4/c30-22-10-9-19(27-28-21-7-3-5-16-4-1-2-6-20(16)21)12-18(22)14-26-29-25(31)17-8-11-23-24(13-17)33-15-32-23/h1-14,30H,15H2,(H,29,31)/b26-14+,28-27+ INCHIAUX=UGQHQCGBYGSANT-CULPDNDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125257 SCANS=22821 52.48214 2126.0 58.801449 2115.0 63.629391 2628.0 65.998161 10720.0 66.143631 2430.0 73.961227 2219.0 75.074013 2413.0 120.00853 3727.0 142.992752 3797.0 164.035202 14779.0 164.927856 2655.0 215.533325 3198.0 232.914566 3197.0 243.991684 2226.0 244.11058 2564.0 260.09549 2903.0 271.099457 12516.0 272.082825 25617.0 274.098877 13009.0 299.983337 3247.0 436.972626 26037.0 437.125336 179456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125258 PEPMASS=458.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqu inolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C24H25N3O5/c1-3-26(4-2)24(30)18-14-23(29)27(19-8-6-5-7-17(18)19)15-22(28)25-16-9-10-20-21(13-16)32-12-11-31-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,28) INCHIAUX=NKJLSSFMOVZLIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125258 SCANS=22822 66.74054 3171.0 74.222359 2798.0 89.437271 3099.0 92.376358 4001.0 100.075493 3290.0 117.591209 2642.0 176.166138 2913.0 223.672226 3154.0 245.128006 5163.0 246.617538 3212.0 440.156433 21915.0 458.16806 2989828.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125259 PEPMASS=436.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqu inolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C24H25N3O5/c1-3-26(4-2)24(30)18-14-23(29)27(19-8-6-5-7-17(18)19)15-22(28)25-16-9-10-20-21(13-16)32-12-11-31-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,28) INCHIAUX=NKJLSSFMOVZLIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125259 SCANS=22823 53.467628 3054.0 53.47049 2745.0 56.049992 11441.0 57.220699 2513.0 58.065609 4599.0 70.065613 21061.0 72.044701 56926.0 72.081032 12598.0 78.094772 2441.0 82.399002 3945.0 86.09671 60875.0 97.076057 71226.0 98.083763 11444.0 100.075661 206542.0 110.007378 2428.0 128.049591 4115.0 130.065109 37961.0 133.052216 28685.0 151.062637 14484.0 152.066681 4020.0 155.060257 39546.0 156.043732 13467.0 157.052185 10123.0 158.059937 55396.0 158.096375 14763.0 161.047089 3428.0 183.090408 9133.0 184.099426 73420.0 185.106689 12655.0 186.055908 19012.0 191.265335 2650.0 201.102142 10296.0 207.645309 2819.0 213.138077 10104.0 216.088776 50840.0 227.081497 15467.0 227.562164 2994.0 229.096817 5023.0 229.132919 4516.0 245.128143 207003.0 257.128052 218286.0 285.122925 577874.0 286.126678 5027.0 298.154602 10846.0 301.154297 34103.0 362.485779 2617.0 436.222717 50592.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125260 PEPMASS=434.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqu inolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C24H25N3O5/c1-3-26(4-2)24(30)18-14-23(29)27(19-8-6-5-7-17(18)19)15-22(28)25-16-9-10-20-21(13-16)32-12-11-31-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,28) INCHIAUX=NKJLSSFMOVZLIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125260 SCANS=22824 60.546459 2329.0 82.411697 2633.0 103.920219 3163.0 105.182892 2234.0 107.058571 2900.0 121.017441 2264.0 122.025032 13438.0 128.050613 80899.0 130.066299 3007.0 133.162292 2435.0 144.045715 18584.0 146.061508 13542.0 149.011978 9819.0 156.045853 21449.0 157.05365 28941.0 158.025375 8698.0 172.04071 17365.0 174.056274 5989.0 178.751282 2795.0 184.040497 100322.0 215.119659 11097.0 229.133804 9760.0 238.422562 2718.0 243.113861 67354.0 257.099457 4731.0 257.129608 50262.0 259.109558 33786.0 267.015167 2869.0 283.109863 28516.0 292.547852 2730.0 297.902985 5001.0 434.173157 129547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125261 PEPMASS=480.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqu inolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12 INCHI=InChI=1S/C24H25N3O5/c1-3-26(4-2)24(30)18-14-23(29)27(19-8-6-5-7-17(18)19)15-22(28)25-16-9-10-20-21(13-16)32-12-11-31-20/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,25,28) INCHIAUX=NKJLSSFMOVZLIK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125261 SCANS=22825 72.807327 2562.0 85.974922 2467.0 133.374039 2450.0 136.229889 2636.0 186.158035 2528.0 201.683258 2617.0 221.65213 2563.0 434.172943 3049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125262 PEPMASS=486.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=HTVPFVSNIFRBPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125262 SCANS=22826 60.67828 2099.0 62.954639 2257.0 78.918617 25259.0 104.292679 3199.0 107.051064 3079.0 109.845833 2777.0 116.050247 10623.0 128.050476 36537.0 130.065842 36599.0 142.067429 2345.0 142.509842 2609.0 144.045486 45897.0 146.960953 3108.0 156.046143 2749.0 158.04837 19027.0 158.061356 32641.0 169.961044 10739.0 174.05658 3497.0 176.071548 10317.0 184.040421 12313.0 197.108994 3609.0 199.123993 13609.0 201.10289 3542.0 202.051773 5902.0 213.102585 19111.0 229.098236 28059.0 230.124222 2890.0 262.843292 2947.0 269.093079 10745.0 347.540344 2855.0 355.010345 13632.0 440.061523 187984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125263 PEPMASS=440.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=HTVPFVSNIFRBPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125263 SCANS=22827 58.367859 2673.0 59.013371 13810.0 59.53458 2347.0 59.70805 2410.0 62.006371 2864.0 78.918587 176900.0 82.403763 3010.0 82.409813 3264.0 86.060753 3764.0 92.050247 12152.0 100.076477 12901.0 115.055412 16062.0 116.050392 92505.0 119.030403 3093.0 128.050568 329182.0 130.066223 318007.0 132.045517 5251.0 142.029678 5597.0 142.066345 20224.0 143.061722 4210.0 144.045395 355536.0 144.081665 6939.0 146.060669 12725.0 156.045425 42254.0 156.069229 19790.0 157.053467 11127.0 157.076431 27725.0 158.048157 103187.0 158.061111 231222.0 160.040192 70649.0 167.061127 4423.0 169.077042 5680.0 169.961319 46803.0 171.115585 3648.0 172.040207 60188.0 174.055801 22070.0 176.071716 46606.0 182.048218 13623.0 183.056274 3040.0 183.092682 5730.0 184.040176 66507.0 195.093491 6991.0 197.108566 39349.0 199.123962 141340.0 201.103027 73777.0 202.050659 52544.0 211.972946 3448.0 213.103149 97791.0 215.119339 17509.0 229.098038 192864.0 231.113785 4646.0 235.925507 5471.0 243.113632 64978.0 245.093079 62874.0 269.092926 89754.0 275.10379 82826.0 287.103516 4036.0 305.204681 3161.0 305.306366 2641.0 355.008423 334617.0 398.997559 3919.0 440.061249 698072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125264 PEPMASS=442.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=HTVPFVSNIFRBPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125264 SCANS=22828 58.189381 3074.0 65.187538 2743.0 66.271492 2728.0 66.732857 2819.0 70.065269 3165.0 72.08075 3006.0 73.943367 3038.0 74.199387 2369.0 76.213287 2520.0 79.164146 2840.0 86.060097 19046.0 92.363136 3415.0 108.081642 2548.0 124.418869 2690.0 128.049194 103284.0 128.059509 4445.0 130.064911 306481.0 133.051865 23377.0 144.044037 34829.0 145.074768 2832.0 146.059814 142752.0 156.044525 21677.0 157.075806 14386.0 158.059723 149260.0 173.070847 25779.0 174.053223 5210.0 186.054367 16579.0 187.122391 3910.0 191.033066 2923.0 199.049866 5079.0 201.065475 15208.0 215.118423 20772.0 231.112289 281699.0 243.112183 204647.0 271.106934 743184.0 284.138062 11304.0 405.264526 3126.0 438.919556 2929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125265 PEPMASS=464.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-11-23-21(28)17-12-20(27)25(18-6-4-3-5-16(17)18)13-19(26)24-15-9-7-14(22)8-10-15/h3-10,12H,2,11,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=HTVPFVSNIFRBPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125265 SCANS=22829 59.233841 2219.0 75.425583 2776.0 82.385681 3129.0 83.757042 2422.0 85.064194 2509.0 92.362534 3810.0 132.513 2692.0 170.271408 2813.0 185.361404 2849.0 355.872467 2493.0 362.143311 2971.0 464.056854 441519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125266 PEPMASS=236.917 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Iodouracil CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncc(I)c(O)n1 INCHI=InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) INCHIAUX=KSNXJLQDQOIRIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125266 SCANS=22830 51.929131 2129.0 55.894112 2703.0 65.998093 14800.0 66.424461 2466.0 73.978691 3638.0 82.016808 14188.0 87.925018 2898.0 97.004143 5340.0 98.012001 3234.0 103.647629 2703.0 103.919907 10529.0 104.337486 2497.0 113.976021 2655.0 126.007118 10431.0 126.904831 431909.0 138.455338 2654.0 166.899643 26216.0 193.909561 5367.0 235.965317 3254.0 236.916626 4713199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125267 PEPMASS=238.931 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Iodouracil CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncc(I)c(O)n1 INCHI=InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) INCHIAUX=KSNXJLQDQOIRIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125267 SCANS=22831 51.054729 2068.0 66.021469 3413.0 66.755951 2298.0 68.013397 4290.0 69.021187 5746.0 70.029259 2901.0 71.108902 3067.0 72.99852 2321.0 73.047081 9096.0 80.037079 3008.0 84.031914 4300.0 84.959824 15500.0 87.031609 3850.0 91.057373 13234.0 92.393517 3309.0 99.018883 136060.0 100.026756 5619.0 112.026604 3475.0 115.277451 2210.0 127.013718 64229.0 129.029663 3617.0 142.01619 2444.0 148.359009 2609.0 165.914673 171108.0 167.92955 24430.0 168.913651 3057.0 192.925278 3733.0 193.909393 45758.0 195.925125 141179.0 220.920303 84880.0 221.085266 4124.0 221.904419 389000.0 238.930817 1342255.0 239.094299 21016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125268 PEPMASS=474.841 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Iodouracil CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncc(I)c(O)n1 INCHI=InChI=1S/C4H3IN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9) INCHIAUX=KSNXJLQDQOIRIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125268 SCANS=22832 50.068161 2275.0 59.444061 2352.0 82.426392 2668.0 101.746964 2262.0 104.325394 3204.0 158.029419 4268.0 182.797348 2755.0 236.916733 12735.0 243.26358 2644.0 263.74707 2663.0 347.649475 2754.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125269 PEPMASS=551.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(prop-2-ynyloxycarbonyl)pentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C35H50O5/c1-10-19-39-29(38)32(6)16-15-31(5)17-18-34(8)23(24(31)21-32)20-25(37)28-33(7)13-12-27(40-22(2)36)30(3,4)26(33)11-14-35(28,34)9/h1,20,24,26-28H,11-19,21H2,2-9H3 INCHIAUX=FLGGZSYODYRWKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125269 SCANS=22833 79.054573 43718.0 81.070107 125886.0 83.049362 53404.0 83.085617 20611.0 90.976624 3551.0 91.054466 43493.0 93.070007 118828.0 95.049561 11785.0 95.078712 7910.0 95.085617 232954.0 97.06469 13626.0 97.101517 4463.0 105.069817 113267.0 107.085487 228035.0 109.064568 21015.0 109.101227 102715.0 111.080116 8173.0 117.069504 12359.0 118.637299 4222.0 119.085487 204251.0 121.065102 25581.0 121.101143 259281.0 123.080368 30572.0 123.116737 54525.0 125.096001 7224.0 128.242264 3116.0 131.085434 38975.0 133.100967 144152.0 135.080063 64261.0 135.116745 179105.0 136.18335 4120.0 137.096207 16891.0 137.132523 16013.0 139.111771 14331.0 143.085495 15982.0 145.101181 52474.0 147.08046 14894.0 147.116516 87538.0 149.095993 261814.0 149.132324 39215.0 151.112152 4688.0 155.086395 3933.0 157.101089 50830.0 157.942398 4724.0 159.080566 4523.0 159.116272 56018.0 161.096024 30903.0 161.132416 72785.0 163.111679 20429.0 163.147903 19477.0 169.100983 7918.0 171.116852 35032.0 173.096878 12822.0 173.132019 95585.0 175.1129 24634.0 175.148056 112189.0 177.127838 7252.0 177.163513 25951.0 183.11705 12676.0 185.132843 25038.0 187.112198 7273.0 187.148209 41589.0 189.130264 11133.0 189.163513 185381.0 191.179703 15098.0 195.117065 3805.0 197.132111 32054.0 199.148071 60187.0 201.128372 6919.0 201.163727 20986.0 208.846039 3153.0 211.147659 8197.0 213.163132 28974.0 215.142792 55867.0 215.180481 5384.0 217.158249 43991.0 225.163452 4787.0 227.179077 26623.0 229.158508 3882.0 229.194656 8014.0 231.173767 4856.0 239.17952 4017.0 243.210892 8071.0 245.190689 6557.0 253.194061 29032.0 257.18927 17800.0 267.211456 7521.0 271.204285 30885.0 273.184753 6429.0 277.179108 7026.0 298.347229 13281.0 299.352814 11797.0 301.180756 4926.0 355.22757 26927.0 389.319763 6670.0 407.331085 15530.0 422.192261 3345.0 467.354095 6839.0 473.340485 7122.0 491.354614 27033.0 551.372498 2019828.0 551.629944 137614.0 573.304626 3200.0 662.356384 4090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125270 PEPMASS=1101.74 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-12-oxo-17-(prop-2-ynyloxycarbonyl)pentacyclo[12.8 .0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CCOC(=O)C1(C)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C35H50O5/c1-10-19-39-29(38)32(6)16-15-31(5)17-18-34(8)23(24(31)21-32)20-25(37)28-33(7)13-12-27(40-22(2)36)30(3,4)26(33)11-14-35(28,34)9/h1,20,24,26-28H,11-19,21H2,2-9H3 INCHIAUX=FLGGZSYODYRWKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125270 SCANS=22834 79.054573 116499.0 79.088272 5846.0 81.070099 319931.0 82.391037 7047.0 83.049294 117517.0 83.085632 46052.0 90.976723 15112.0 91.054337 136385.0 93.069939 282637.0 95.049103 49910.0 95.08564 542472.0 97.064728 36870.0 97.101318 12563.0 105.069817 276914.0 107.048889 25011.0 107.08548 569955.0 109.064819 60984.0 109.093262 10505.0 109.101151 213765.0 111.080467 40116.0 115.054031 6631.0 117.069611 25880.0 119.085457 525634.0 121.06472 53195.0 121.101097 589079.0 123.08049 80355.0 123.116783 119987.0 125.095787 12542.0 129.070068 10441.0 131.085358 86847.0 133.101151 380790.0 135.080444 126375.0 135.116669 434130.0 136.197952 6319.0 137.095993 26946.0 137.132401 36198.0 139.111847 26129.0 143.085831 45302.0 145.101166 147535.0 146.107819 8402.0 147.080811 14603.0 147.116653 227133.0 149.096039 650339.0 149.132492 71964.0 151.11142 13823.0 153.128021 7096.0 155.086075 9408.0 157.100739 93727.0 158.108627 10602.0 159.080872 10210.0 159.11676 147180.0 161.0961 66732.0 161.132401 180417.0 163.112015 46928.0 163.147278 44727.0 165.127365 11064.0 169.100739 36589.0 171.116577 94337.0 173.096573 14539.0 173.132401 218929.0 175.111893 67912.0 175.147964 259358.0 177.127716 11849.0 177.163498 61927.0 183.116806 44484.0 184.123718 10639.0 185.131958 51377.0 187.112808 14473.0 187.147934 100291.0 189.127106 31253.0 189.163651 498661.0 191.143158 13926.0 191.180145 24031.0 197.132431 73359.0 198.140015 7882.0 199.147919 128029.0 201.126907 12206.0 201.162674 48832.0 203.142609 27676.0 209.132874 12344.0 211.147614 46991.0 213.163284 65189.0 215.143234 113507.0 215.179611 25519.0 217.159012 84719.0 223.148331 7754.0 225.163559 12254.0 227.179626 50459.0 229.159363 28863.0 229.195328 25614.0 231.173523 11331.0 239.178543 12036.0 241.195099 8788.0 243.173981 10069.0 243.210022 31790.0 245.189331 12577.0 253.194244 74328.0 257.188538 22998.0 267.211914 12213.0 271.204742 92720.0 273.187347 9702.0 277.179291 30173.0 285.219299 9354.0 299.164825 9576.0 301.179108 11490.0 303.229187 14026.0 355.22821 48287.0 389.321198 6985.0 407.330109 25035.0 473.3461 8208.0 491.350677 53879.0 551.372742 5874935.0 552.373718 10842.0 753.014221 6579.0 966.001038 7475.0 1101.730957 7527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125271 PEPMASS=455.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxy-5-{[3-(trifluoromethyl)phenyl]diazenyl}phenyl)-1-azavinyl ]-2H-benzo[3,4-d]1,3-dioxolan-5-ylcarboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1cc(N=Nc2cccc(C(F)(F)F)c2)ccc1O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H15F3N4O4/c23-22(24,25)15-2-1-3-16(10-15)27-28-17-5-6-18(30)14(8-17)11-26-29-21(31)13-4-7-19-20(9-13)33-12-32-19/h1-11,30H,12H2,(H,29,31)/b26-11+,28-27+ INCHIAUX=QRPGMZNKQGFVPB-XOWVAOBQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125271 SCANS=22835 60.545818 2352.0 62.5429 2449.0 63.477921 2715.0 64.524567 2339.0 65.998093 65933.0 68.013779 3076.0 70.176514 2578.0 78.067818 2557.0 82.410553 2833.0 91.018349 4981.0 93.034248 6316.0 95.014267 2373.0 104.298866 3875.0 108.021202 3241.0 112.985443 6168.0 115.029709 3110.0 116.014023 4474.0 117.150223 2701.0 118.029663 5306.0 119.02536 9697.0 120.008652 34523.0 121.029091 21508.0 122.024338 3863.0 132.032501 9632.0 133.016525 29245.0 145.026749 5567.0 147.019623 4060.0 157.990845 2970.0 164.034821 55253.0 213.681366 3564.0 229.046661 12337.0 236.035004 3752.0 237.028473 3177.0 237.053665 4347.0 249.053177 14639.0 258.938629 2895.0 261.03363 3360.0 262.048981 16056.0 265.059082 24874.0 277.058197 3132.0 278.06665 43645.0 287.054932 5231.0 289.070312 100063.0 289.105835 4962.0 290.017853 5105.0 290.054688 143559.0 292.07019 64525.0 310.057037 77962.0 407.079956 3983.0 427.088501 4362.0 436.078613 20180.0 437.085968 12286.0 455.097168 879997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125272 PEPMASS=457.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[(1E)-2-(2-hydroxy-5-{[3-(trifluoromethyl)phenyl]diazenyl}phenyl)-1-azavinyl ]-2H-benzo[3,4-d]1,3-dioxolan-5-ylcarboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=NN=Cc1cc(N=Nc2cccc(C(F)(F)F)c2)ccc1O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C22H15F3N4O4/c23-22(24,25)15-2-1-3-16(10-15)27-28-17-5-6-18(30)14(8-17)11-26-29-21(31)13-4-7-19-20(9-13)33-12-32-19/h1-11,30H,12H2,(H,29,31)/b26-11+,28-27+ INCHIAUX=QRPGMZNKQGFVPB-XOWVAOBQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125272 SCANS=22836 51.02338 6535.0 52.018669 3139.0 53.002659 49945.0 55.018261 50726.0 63.8633 2959.0 64.977753 3871.0 65.038933 173895.0 67.01815 18145.0 68.997459 111750.0 69.033897 3492.0 71.012749 6314.0 71.029251 4143.0 86.884117 2789.0 91.041542 3270.0 91.788803 3000.0 93.033707 4023.0 95.012733 102030.0 99.023781 3260.0 101.019691 30613.0 107.012123 3673.0 109.027489 4279.0 111.043663 3646.0 118.645409 3867.0 120.044327 6217.0 121.0261 5923.0 123.043747 3632.0 125.022781 28425.0 129.052521 2778.0 134.047745 4096.0 137.023178 4745.0 139.038864 17102.0 143.030991 3151.0 145.025848 120128.0 148.038925 45785.0 149.023163 2908449.0 150.395599 2670.0 151.026505 25027.0 160.834915 3125.0 163.035919 5715.0 168.066971 23092.0 173.031845 62489.0 186.054611 2945.0 196.062912 7460.0 197.050583 5676.0 210.865616 4092.0 215.488678 4222.0 217.05748 20143.0 236.053955 3634.0 237.062988 50964.0 245.052856 6084.0 265.058044 61073.0 275.935883 2961.0 283.071198 3273.0 291.084747 75609.0 292.067261 47155.0 297.07428 29912.0 439.100708 120497.0 457.110809 825729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125273 PEPMASS=553.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-.alpha.-Tocopherol Succinate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 INCHI=InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 INCHIAUX=IELOKBJPULMYRW-NJQVLOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125273 SCANS=22837 70.488693 2921.0 92.357529 3959.0 92.519211 3103.0 117.810089 3283.0 123.004936 5677.0 160.189072 2891.0 209.621368 4177.0 263.196075 3981.0 313.180206 139793.0 437.390747 3198.0 453.36969 41794.0 553.386353 962432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125274 PEPMASS=575.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-.alpha.-Tocopherol Succinate CollisionEnergy:205060 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 INCHI=InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 INCHIAUX=IELOKBJPULMYRW-NJQVLOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125274 SCANS=22838 57.575581 2895.0 57.90308 2655.0 77.969307 3369.0 97.478271 2913.0 130.825134 2986.0 144.987183 24810.0 157.938095 3654.0 180.947464 2916.0 181.059647 14490.0 195.039291 3892.0 196.046631 23374.0 209.054703 790421.0 227.065125 15436.0 235.069611 7581.0 250.079987 7065.0 259.960815 3048.0 371.607178 3306.0 460.32428 15817.0 475.351776 1528007.0 493.362427 23396.0 516.378296 89158.0 575.366699 427024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125275 PEPMASS=531.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-.alpha.-Tocopherol Succinate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 INCHI=InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 INCHIAUX=IELOKBJPULMYRW-NJQVLOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125275 SCANS=22839 55.018341 5120.0 55.054699 51073.0 57.070301 59165.0 63.306431 2399.0 67.054626 19486.0 69.070229 97919.0 71.085892 36559.0 73.028664 10582.0 75.155457 2397.0 77.577942 2592.0 79.054398 3910.0 79.935333 2901.0 81.070007 16906.0 83.085808 56865.0 85.101311 20762.0 91.053902 9619.0 92.808273 2923.0 95.08532 4317.0 97.10125 42651.0 101.023201 18725.0 105.000603 11764.0 105.069778 3907.0 109.101227 30478.0 111.116623 24090.0 119.085487 40501.0 121.064873 6775.0 121.100731 6581.0 122.071747 4189.0 125.132088 13198.0 133.1008 3351.0 135.080536 21819.0 136.088547 13725.0 137.09613 98132.0 138.099609 4012.0 139.148483 3991.0 147.08017 26041.0 149.096069 135241.0 153.09082 48769.0 163.11235 4231.0 164.083038 21875.0 165.090958 763372.0 166.094284 39192.0 175.110962 4999.0 189.127716 6599.0 205.122391 4036.0 236.045319 2935.0 247.095306 3578.0 249.111404 11261.0 265.106689 290983.0 290.206573 3036.0 374.851837 3552.0 430.380005 12103.0 431.385254 166833.0 513.39624 24499.0 531.402649 11806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125276 PEPMASS=1059.79 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-.alpha.-Tocopherol Succinate CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2 INCHI=InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1 INCHIAUX=IELOKBJPULMYRW-NJQVLOCASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125276 SCANS=22840 99.008751 229640.0 104.275909 6465.0 118.643341 5779.0 126.953323 4870.0 135.081299 33516.0 138.923386 4706.0 163.076569 1373436.0 210.956009 5187.0 263.54364 5084.0 310.525024 5273.0 414.351257 25061.0 429.374023 1207789.0 601.591675 5624.0 623.658386 5263.0 697.985657 5380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125277 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Retinoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125277 SCANS=22841 53.002739 3210.0 53.039131 12579.0 53.06966 3260.0 55.054771 59748.0 56.965481 3022.0 57.07032 59463.0 59.049679 3226.0 65.039078 6814.0 67.054626 170101.0 67.092453 3334.0 69.033913 29504.0 69.070297 230960.0 71.049423 17162.0 71.085732 4261.0 79.049744 5614.0 79.054527 92357.0 81.070183 437798.0 83.049232 7477.0 83.085808 59997.0 85.065086 12896.0 87.044296 5013.0 88.945198 2845.0 91.054367 121632.0 93.070007 137639.0 95.049072 12484.0 95.085617 257876.0 97.064941 11092.0 97.101196 25794.0 103.054817 5789.0 105.069923 363649.0 107.049118 6933.0 107.085533 169608.0 109.064796 27907.0 109.101219 227123.0 110.358627 3384.0 111.043938 14928.0 111.080353 4876.0 111.116463 15753.0 111.523277 2861.0 113.059776 13205.0 113.789482 3049.0 115.05423 15152.0 115.134743 2991.0 116.061348 4638.0 117.069832 76268.0 118.077408 3809.0 119.085564 290286.0 121.064903 61550.0 121.101273 112803.0 122.072571 3423.0 123.080238 13577.0 123.116821 489542.0 125.059593 17404.0 125.132362 3672.0 127.075333 16982.0 128.061707 15678.0 129.069901 46199.0 130.077835 29655.0 131.048935 3650.0 131.085556 288526.0 132.093063 16863.0 133.064606 15982.0 133.101242 232418.0 134.108612 4758.0 135.080383 51450.0 135.116638 27985.0 137.059341 4918.0 137.095825 4019.0 137.132355 3323.0 139.074966 5360.0 141.07019 11755.0 142.077835 39034.0 143.085526 102560.0 144.093353 69354.0 145.064926 19745.0 145.101196 336915.0 146.07283 29532.0 146.109314 32049.0 147.081116 23713.0 147.116821 91008.0 149.059219 3884.0 149.096237 25254.0 149.132126 21883.0 151.075165 5243.0 151.112152 4683.0 153.089706 4387.0 155.085464 26141.0 156.093002 44755.0 157.101166 182011.0 158.072235 28002.0 158.10849 24948.0 159.080719 89360.0 159.116867 370191.0 160.124466 14224.0 161.096054 191075.0 161.132339 151450.0 163.075256 13317.0 163.112152 15774.0 163.148026 6806.0 165.068787 5349.0 166.078232 3392.0 169.100708 21626.0 170.071915 4093.0 170.109039 21353.0 171.080475 57867.0 171.116547 110055.0 172.088135 45221.0 172.123459 18102.0 173.095886 67584.0 173.132294 101898.0 174.138718 4350.0 175.11142 36444.0 175.148087 86751.0 176.155167 6333.0 177.090836 113329.0 177.127045 5553.0 177.163727 28348.0 179.086395 5709.0 179.106445 81263.0 179.123291 3374.0 180.091919 4860.0 181.100494 4312.0 182.108093 4011.0 183.080536 4562.0 183.116852 13455.0 184.088074 19537.0 184.12265 5171.0 185.096191 119159.0 185.132095 77363.0 186.104004 5718.0 186.137756 17415.0 187.111603 93914.0 187.14801 141217.0 189.127014 16118.0 191.106461 69800.0 193.122345 13367.0 194.108643 4830.0 195.117447 12364.0 197.096329 5659.0 197.132248 7563.0 198.103439 18504.0 198.136246 3657.0 199.111954 56589.0 199.14772 86370.0 201.131317 26315.0 201.163773 219737.0 202.171417 43817.0 203.106567 18908.0 203.178436 4389.0 205.122192 249594.0 207.137817 7339.0 209.131943 7631.0 211.148117 5163.0 212.118835 12348.0 212.685562 3895.0 213.127548 40430.0 213.163651 34655.0 215.143387 4266.0 215.179642 14075.0 217.12175 44377.0 219.13765 30356.0 223.148224 3983.0 225.162735 4600.0 227.142838 46005.0 227.180099 5520.0 231.137009 32005.0 241.158768 45787.0 241.195389 27200.0 245.153442 81240.0 255.174789 15848.0 255.210449 143807.0 256.215668 5958.0 257.225098 4157.0 259.169464 3042.0 265.195068 22721.0 283.2052 194800.0 286.187683 7126.0 301.215637 900428.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125278 PEPMASS=300.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Retinoic acid CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125278 SCANS=22842 55.054932 3627.0 67.054741 3458.0 69.07045 19347.0 72.773979 2274.0 79.054367 7386.0 81.070297 9597.0 86.680527 2707.0 91.054619 4424.0 93.070084 12190.0 95.085968 12212.0 105.069939 25515.0 107.085693 26855.0 109.092209 2431.0 109.101044 4615.0 111.044121 9883.0 117.069977 2730.0 119.085258 22607.0 120.093933 2961.0 121.101143 10860.0 129.070267 3611.0 131.085693 17811.0 132.092377 2354.0 133.10112 23257.0 135.080627 14839.0 136.084229 10779.0 142.07782 3924.0 143.08577 19777.0 144.09314 4408.0 145.101227 27915.0 147.117249 5237.0 149.060287 2976.0 155.085876 4345.0 156.093369 4598.0 157.101288 32686.0 158.108444 4233.0 159.117096 21741.0 160.123642 3701.0 161.132874 24668.0 162.135864 3533.0 163.075684 3548.0 164.083511 5239.0 169.100845 4046.0 170.108505 3949.0 171.116638 23657.0 173.132141 16768.0 175.148865 5014.0 176.083176 2712.0 176.155045 5078.0 177.164093 2952.0 182.109894 2532.0 183.117157 5338.0 184.123535 3470.0 185.132828 22243.0 187.147064 3060.0 189.09169 3701.0 197.096039 4858.0 197.132767 9688.0 198.136093 2947.0 199.148224 11809.0 201.164062 10043.0 206.266846 2222.0 211.112885 8785.0 215.105133 7332.0 229.122086 11149.0 230.129562 10477.0 231.137756 8811.0 243.138474 5199.0 244.145065 5493.0 255.210068 21686.0 257.153717 4380.0 282.194397 5074.0 285.184113 23781.0 300.205902 86102.0 458.294983 2469.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125279 PEPMASS=300.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Retinoic acid CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125279 SCANS=22843 51.093811 3508.0 53.039322 3616.0 55.054939 15973.0 57.07066 3722.0 65.039627 2939.0 67.055023 24302.0 69.07058 50136.0 79.054878 37698.0 81.070374 43038.0 83.08567 5171.0 91.054771 51884.0 92.062798 4751.0 93.070412 54156.0 94.077812 5526.0 95.086067 37579.0 104.304672 3334.0 105.070267 112321.0 107.085953 88499.0 109.10128 20527.0 111.044518 31513.0 117.070007 32515.0 118.078033 4099.0 119.085823 83624.0 120.093048 14074.0 121.101547 29501.0 122.108978 3946.0 123.116966 11999.0 128.062164 15147.0 129.070251 27505.0 130.077728 6025.0 131.08577 63606.0 132.093857 4478.0 133.101364 61059.0 135.080276 4496.0 135.117386 4264.0 137.132812 7215.0 141.070374 3599.0 142.077789 27537.0 143.085648 79474.0 144.093033 17171.0 145.101166 89349.0 146.108917 5610.0 147.117371 30182.0 149.05928 6521.0 149.131943 5101.0 151.075302 6895.0 155.085541 24266.0 156.093414 39676.0 157.101273 98407.0 158.108429 20048.0 159.116821 53874.0 160.123993 12384.0 161.132645 60024.0 163.075684 23551.0 164.08342 43941.0 168.093842 7013.0 169.10112 35034.0 170.108627 21654.0 171.081116 4385.0 171.116913 72434.0 172.124222 3575.0 173.132599 35923.0 175.147552 24385.0 176.08287 16383.0 176.156082 25176.0 177.163651 18832.0 182.10817 13174.0 183.117096 39666.0 184.124374 4911.0 185.096146 4187.0 185.132217 69611.0 186.140442 5221.0 187.147476 11097.0 189.091278 12680.0 196.121994 3417.0 197.095947 13142.0 197.131729 26314.0 199.147644 28842.0 201.091141 5529.0 201.163345 19216.0 203.106003 13145.0 204.113861 5228.0 211.112564 25415.0 211.147293 7237.0 213.125946 3718.0 213.164795 5978.0 214.171036 11866.0 215.106339 19926.0 215.177277 3386.0 216.115082 5593.0 218.12999 17104.0 225.164352 7329.0 229.12178 28426.0 230.12973 26648.0 231.137711 18425.0 239.179276 6206.0 241.195602 5582.0 243.137329 15911.0 244.144394 15466.0 255.210831 73484.0 257.152985 16263.0 267.173431 5986.0 282.194153 3715.0 285.184692 86998.0 300.207855 138082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125280 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Retinoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125280 SCANS=22844 53.039211 6625.0 53.429001 6324.0 55.05492 50648.0 57.070721 41901.0 65.44812 4411.0 66.759659 4299.0 67.054916 107898.0 69.034019 19088.0 69.070534 137097.0 70.51165 4629.0 79.054832 58838.0 81.070503 249279.0 82.422363 5866.0 83.049889 6652.0 83.086029 36944.0 87.044662 5439.0 91.054741 81522.0 93.070381 88977.0 95.049461 5033.0 95.079628 6972.0 95.086037 159768.0 97.064621 5322.0 97.1017 9875.0 104.312943 7565.0 105.070267 207877.0 106.073349 4536.0 107.08596 105642.0 109.065247 18389.0 109.101547 126170.0 111.044678 11595.0 111.117027 6921.0 117.07016 37762.0 118.687233 5662.0 119.085854 173701.0 120.090622 4284.0 121.065079 39402.0 121.10144 65831.0 123.117073 310108.0 125.059883 6421.0 127.075706 5379.0 128.061722 7334.0 129.070068 28317.0 130.078064 10087.0 131.085587 186430.0 132.091949 4503.0 133.064407 6489.0 133.101196 135510.0 133.111893 7830.0 135.080627 27798.0 135.116959 24662.0 139.075211 8029.0 142.077667 11392.0 143.085632 59450.0 144.093323 34167.0 145.064743 8910.0 145.101303 212054.0 146.072296 10878.0 146.108154 27106.0 147.080475 10394.0 147.11705 71575.0 149.096558 9861.0 155.085068 9704.0 156.093597 34766.0 157.101334 108791.0 158.0103 5660.0 158.072952 18776.0 158.106659 21386.0 159.080795 43563.0 159.116745 245810.0 160.088043 5527.0 160.120499 8169.0 161.096207 125928.0 161.132462 86585.0 166.076035 5687.0 169.101334 8055.0 170.106918 9653.0 171.08017 34948.0 171.116867 70314.0 172.061432 4926.0 172.088043 22259.0 172.121902 6985.0 173.095779 34440.0 173.132568 53326.0 174.137573 4860.0 175.092041 4686.0 175.111862 24808.0 175.147903 51682.0 177.090988 67263.0 177.163071 18128.0 179.106522 60316.0 183.116135 4868.0 184.088196 6115.0 185.096512 64956.0 185.112671 6423.0 185.131577 40966.0 186.137375 6662.0 187.11174 57964.0 187.148163 63678.0 191.105881 47930.0 194.107849 5234.0 198.103836 8379.0 199.111877 26328.0 199.147079 42196.0 200.152161 5206.0 201.128784 10113.0 201.163437 131214.0 202.170959 25101.0 203.106964 8013.0 205.122238 143420.0 213.127426 27726.0 213.164185 20371.0 217.122101 24249.0 219.137558 9340.0 227.142349 19250.0 231.13623 7777.0 241.158249 18715.0 241.19577 21079.0 245.153107 43965.0 255.177658 8262.0 255.210144 82157.0 256.213104 8537.0 265.196411 5932.0 283.2052 120912.0 286.189087 20315.0 301.215698 561340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125281 PEPMASS=301.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Retinoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O INCHI=InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125281 SCANS=22845 52.03228 2061.0 67.054703 4792.0 69.070198 10729.0 72.523399 2261.0 77.092323 2265.0 79.054466 3113.0 81.070061 21154.0 82.403954 2905.0 91.054611 2769.0 93.069946 2305.0 95.085602 13510.0 101.643463 2189.0 104.287552 2066.0 104.295303 2211.0 105.069801 17018.0 107.085411 5177.0 109.100998 11126.0 117.070267 2435.0 119.08551 12279.0 120.370087 2021.0 121.100807 4183.0 123.116928 32952.0 131.085663 12877.0 133.100998 12265.0 143.085922 2894.0 145.101318 17030.0 147.116653 9917.0 157.101425 4339.0 159.080688 2825.0 159.116287 20441.0 161.096237 12213.0 171.115601 4097.0 173.131973 4481.0 175.148071 2948.0 177.090088 3019.0 185.130463 2789.0 187.110886 2236.0 187.147812 4206.0 191.106476 2951.0 201.163574 11303.0 205.122025 10251.0 245.151611 3143.0 255.210709 4788.0 283.206421 9942.0 300.884521 5274.0 300.925659 1998.0 301.138855 12891.0 301.215973 48174.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125282 PEPMASS=447.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=50-04-4 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125282 SCANS=22846 64.220703 2664.0 101.024696 4046.0 104.286774 3654.0 118.966316 5749.0 135.081146 3092.0 137.060501 21999.0 146.961258 124660.0 153.56749 2511.0 159.380096 2702.0 161.357391 2534.0 174.956161 167418.0 229.246658 2827.0 242.943481 90356.0 243.139145 4615.0 269.156586 4468.0 283.171417 3427.0 299.164246 4639.0 301.179749 4865.0 310.931519 14859.0 311.12851 20587.0 311.166565 14688.0 325.146851 3259.0 326.152252 3134.0 327.161194 25730.0 329.175781 52150.0 341.175415 95267.0 371.186401 31233.0 396.39212 2655.0 401.195801 49990.0 447.196777 3418.0 535.067932 2893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125283 PEPMASS=403.212 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=50-04-4 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125283 SCANS=22847 53.03907 5116.0 53.373211 3077.0 55.018349 22823.0 55.054798 14782.0 61.028759 18084.0 63.46183 3013.0 63.918331 3305.0 67.054604 42149.0 69.033707 27958.0 69.070267 27526.0 71.049507 6127.0 79.054497 83203.0 81.033829 18462.0 81.070061 101562.0 83.049301 104029.0 91.054283 93784.0 93.069923 196914.0 95.049294 28443.0 95.085541 54185.0 97.064819 135293.0 99.044182 4782.0 101.023361 37461.0 103.053726 5464.0 104.2668 3732.0 105.069847 319809.0 107.049187 36603.0 107.085442 200189.0 109.064613 39561.0 109.101097 13359.0 111.080467 7881.0 115.05426 14619.0 117.069733 72349.0 117.07827 5233.0 118.628761 5044.0 119.048813 4039.0 119.085518 141921.0 121.064728 391791.0 121.101112 91485.0 122.918297 2877.0 123.043587 5490.0 123.080421 66563.0 125.06076 3287.0 128.061859 15938.0 129.069748 31387.0 130.077682 17599.0 131.085495 71336.0 131.147812 3419.0 133.064789 36633.0 133.100952 58943.0 135.080368 102104.0 135.11673 72577.0 137.060532 3810.0 137.09642 16501.0 139.075256 39205.0 141.069717 14718.0 142.077805 13799.0 143.08551 88276.0 145.064682 22390.0 145.101105 207325.0 145.114029 6886.0 147.080429 104912.0 147.117096 23493.0 148.088028 52885.0 149.060013 3846.0 149.095901 37839.0 151.074936 13482.0 153.069412 4796.0 153.090515 7029.0 154.078476 3892.0 155.08551 47014.0 156.092606 3955.0 157.065109 5157.0 157.100998 54268.0 159.080307 62611.0 159.116348 26205.0 161.060135 6491.0 161.095901 79533.0 162.10405 5499.0 163.076523 23675.0 163.111649 1127139.0 165.070145 7099.0 165.091217 6528.0 166.078156 4396.0 167.085938 22555.0 168.092804 5565.0 168.805359 3481.0 169.101288 49507.0 170.11026 3221.0 171.080292 34306.0 171.115982 29799.0 173.095947 50703.0 173.132889 14496.0 175.111526 35297.0 177.090805 16709.0 179.069458 7844.0 179.085037 13297.0 179.104553 4161.0 180.093567 5166.0 181.085327 5039.0 181.101395 52663.0 182.109222 7677.0 183.079926 14261.0 183.11647 61106.0 185.096008 43993.0 185.132172 21156.0 187.074142 4033.0 187.111328 30071.0 189.090912 34076.0 189.127136 18098.0 191.106796 5156.0 192.092484 5649.0 193.100739 23101.0 194.108704 6734.0 195.081757 4790.0 195.11647 53530.0 196.124634 5039.0 197.095932 20385.0 197.132248 48385.0 199.111481 44684.0 199.147827 15371.0 201.092209 4213.0 201.127319 17214.0 203.106888 5834.0 205.101639 6361.0 205.121338 3861.0 206.108429 13463.0 207.117538 37182.0 208.124191 5637.0 209.095718 21876.0 209.132721 33434.0 210.10405 4950.0 211.112045 24487.0 211.14827 21796.0 213.127579 27110.0 215.106201 4385.0 215.142242 7035.0 217.122208 6308.0 218.108902 4800.0 219.116623 7867.0 221.133286 31986.0 223.112534 28982.0 223.148361 28115.0 224.119583 7269.0 225.126923 44105.0 225.164139 7882.0 226.134125 6177.0 227.106689 4044.0 227.143051 19884.0 229.122116 7531.0 231.115982 6508.0 232.125427 4704.0 233.130386 5378.0 235.147003 5925.0 236.119766 3956.0 237.127747 22801.0 237.162949 18331.0 238.136536 6801.0 239.142609 54698.0 240.15062 3977.0 241.121613 13566.0 241.158142 52195.0 242.166458 13524.0 243.137772 27629.0 243.169128 4615.0 247.147537 14893.0 249.127426 7671.0 250.134476 4213.0 251.143204 15332.0 253.158173 16192.0 255.138092 17794.0 255.17421 21890.0 256.181732 7627.0 257.152435 19528.0 258.160736 60997.0 261.164337 5305.0 263.141144 4198.0 265.158325 62470.0 267.140076 11327.0 267.174683 27861.0 269.153076 28937.0 269.186523 4157.0 279.17392 22206.0 281.153412 13159.0 283.168854 59304.0 284.176575 24505.0 285.151428 8776.0 285.184631 26009.0 289.158905 15005.0 295.169037 16281.0 297.18512 21372.0 299.164612 34164.0 301.179016 36858.0 307.168884 70220.0 313.179016 42040.0 315.192566 5893.0 325.178925 127080.0 325.219452 6013.0 331.19278 4654.0 341.1745 17682.0 343.189941 449645.0 357.2052 4089.0 361.200195 172735.0 367.188873 12951.0 376.42392 3813.0 385.199951 113738.0 403.210907 2203584.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125284 PEPMASS=385.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=50-04-4 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125284 SCANS=22848 50.88641 2635.0 51.86459 2511.0 55.054668 3675.0 62.651131 2219.0 66.036423 2197.0 66.14325 2081.0 67.054581 5416.0 69.033836 3172.0 73.948143 2313.0 79.054588 4986.0 81.070053 5981.0 83.04969 3099.0 91.054298 16363.0 93.069946 10729.0 95.085663 4463.0 97.064774 13268.0 103.632042 2243.0 104.776627 2224.0 105.07003 25581.0 107.048912 4257.0 107.08548 10412.0 109.064484 3918.0 115.053596 2560.0 117.06987 11115.0 118.642967 3020.0 119.085648 17857.0 121.064697 50494.0 123.080254 5164.0 125.894012 2731.0 131.085327 15891.0 133.064804 21689.0 133.100586 17506.0 135.080566 27187.0 137.095581 3105.0 141.069809 3816.0 143.085617 17323.0 145.064987 10516.0 145.100861 14712.0 147.080261 31568.0 149.096481 3876.0 151.751419 2200.0 155.08606 5675.0 157.100861 5314.0 159.080444 26869.0 161.095886 23889.0 163.075302 2498.0 163.111511 11048.0 167.085846 2654.0 169.100754 9262.0 171.080475 5368.0 171.116653 3648.0 173.096024 14749.0 175.111511 4678.0 181.100464 4124.0 183.117386 4703.0 185.096207 12519.0 187.076126 2869.0 187.111633 14339.0 189.0914 16898.0 193.100693 4934.0 195.116592 4216.0 197.096542 5205.0 197.132675 4599.0 199.111145 10517.0 201.12709 3402.0 205.101868 2824.0 207.11731 3034.0 209.095459 2895.0 209.132828 3310.0 211.111053 4112.0 213.127701 4062.0 223.110992 15354.0 223.148117 4577.0 225.127869 5092.0 239.142349 3860.0 241.121979 12892.0 243.137299 3134.0 265.121857 2884.0 265.158661 10700.0 267.139099 4308.0 271.16983 2566.0 279.172363 3061.0 283.133118 9788.0 283.167847 9249.0 284.175018 6845.0 285.14856 3743.0 297.183807 9647.0 307.168488 35539.0 313.179016 20365.0 325.179352 83054.0 343.142456 5038.0 343.190277 144704.0 385.2005 146842.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125285 PEPMASS=437.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=50-04-4 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C INCHI=InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 INCHIAUX=ITRJWOMZKQRYTA-RFZYENFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125285 SCANS=22849 54.86269 2383.0 82.395813 3041.0 91.280357 2340.0 92.373718 3781.0 96.742142 2600.0 98.694054 2793.0 104.280731 3571.0 118.645554 2242.0 136.199905 3151.0 136.932541 3019.0 164.927078 5604.0 205.384262 2924.0 211.290833 3690.0 230.861572 2563.0 254.909424 3017.0 261.888245 2798.0 303.428589 2971.0 437.171295 4704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125286 PEPMASS=213.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=22754-37-6 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1cc(O)nc(O)n1 INCHI=InChI=1S/C9H12N2O4/c1-2-3-4-15-8(13)6-5-7(12)11-9(14)10-6/h5H,2-4H2,1H3,(H2,10,11,12,14) INCHIAUX=AKSYFXKHZGSZNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125286 SCANS=22850 53.00296 2318.0 57.0704 95353.0 58.29269 2159.0 59.178612 2165.0 61.036469 2551.0 61.040089 76533.0 68.013527 361122.0 68.99733 11560.0 69.008713 19414.0 69.992683 4032.0 70.065453 3313.0 71.559868 2332.0 82.412117 2604.0 86.023941 132407.0 88.075783 27674.0 92.393318 3703.0 97.959976 2531.0 100.598122 2583.0 104.304283 2751.0 106.290573 2847.0 111.018929 455412.0 126.61763 2415.0 146.464523 3000.0 148.943329 2994.0 150.942291 2338.0 157.024429 1853208.0 213.086914 234119.0 213.105576 2907.0 213.160172 10023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125287 PEPMASS=211.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=22754-37-6 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCOC(=O)c1cc(O)nc(O)n1 INCHI=InChI=1S/C9H12N2O4/c1-2-3-4-15-8(13)6-5-7(12)11-9(14)10-6/h5H,2-4H2,1H3,(H2,10,11,12,14) INCHIAUX=AKSYFXKHZGSZNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125287 SCANS=22851 65.145462 2116.0 65.998131 35827.0 92.41201 2783.0 101.44017 2478.0 104.328407 2737.0 111.019989 256262.0 155.009903 42540.0 168.066956 23512.0 190.995453 2417.0 211.072449 247072.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125288 PEPMASS=417.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-((6R)-14-acetyloxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0<2,7>.0<4,6>.0<11,16 >]octadec-16-en-6-yl)(1S)ethyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC32C(C)OC(C)=O)C1 INCHI=InChI=1S/C25H36O5/c1-14(28-15(2)26)25-22(30-25)13-21-19-7-6-17-12-18(29-16(3)27)8-10-23(17,4)20(19)9-11-24(21,25)5/h6,14,18-22H,7-13H2,1-5H3/t14-,18?,19?,20?,21?,22?,23?,24?,25?/m0/s1 INCHIAUX=BYOXXAISBYDIEU-PTITUVKTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125288 SCANS=22852 50.534 2626.0 52.682419 2530.0 53.039009 5125.0 55.054562 14242.0 65.039162 2543.0 67.054703 61160.0 69.070343 23045.0 73.95031 2549.0 79.054497 60222.0 81.070122 175487.0 81.075531 6103.0 83.085747 3899.0 91.054283 116273.0 93.069923 87262.0 95.085564 54348.0 105.069801 134137.0 107.085533 79150.0 109.101051 40283.0 111.080063 5187.0 115.054176 3355.0 117.069687 65422.0 119.085411 146720.0 121.101067 43891.0 123.117188 3145.0 128.061722 14170.0 129.06958 46694.0 130.07663 3576.0 131.085403 91362.0 133.101013 114729.0 135.079742 4269.0 135.11673 31729.0 137.095612 15029.0 141.06958 17584.0 141.656342 2779.0 142.077652 36407.0 143.085449 61180.0 144.09343 4733.0 145.101089 102385.0 147.116699 114077.0 149.131943 25038.0 149.143753 2705.0 151.112152 3334.0 155.085403 44662.0 156.092865 12711.0 157.101044 179619.0 158.1091 3451.0 159.116699 102626.0 161.132858 22262.0 163.111023 4563.0 167.084641 4882.0 168.093872 5242.0 169.101013 31225.0 171.116867 52146.0 173.132202 38985.0 175.147873 11483.0 179.084686 3566.0 181.100525 16386.0 182.109055 4378.0 183.101242 3235.0 183.116959 45654.0 185.132278 45645.0 187.111572 4529.0 187.147415 13159.0 191.142807 3234.0 194.109512 6640.0 195.097565 3326.0 195.115601 27702.0 197.131332 25418.0 199.148193 20873.0 207.117157 4599.0 209.13179 28433.0 211.147446 24349.0 212.155212 5932.0 213.164001 37962.0 221.132126 4267.0 222.138657 3531.0 223.147751 23147.0 225.163422 16821.0 235.146667 4279.0 236.155258 3433.0 237.162338 18914.0 239.177673 3830.0 249.164413 5229.0 251.17868 6469.0 253.166 5397.0 253.194656 115545.0 264.186157 4335.0 269.225372 18654.0 279.210266 306750.0 297.220673 172267.0 313.217285 23665.0 339.230988 38908.0 357.241516 45636.0 375.251923 5474.0 379.285065 2991.0 417.259308 14633.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125289 PEPMASS=439.245 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-((6R)-14-acetyloxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0<2,7>.0<4,6>.0<11,16 >]octadec-16-en-6-yl)(1S)ethyl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC32C(C)OC(C)=O)C1 INCHI=InChI=1S/C25H36O5/c1-14(28-15(2)26)25-22(30-25)13-21-19-7-6-17-12-18(29-16(3)27)8-10-23(17,4)20(19)9-11-24(21,25)5/h6,14,18-22H,7-13H2,1-5H3/t14-,18?,19?,20?,21?,22?,23?,24?,25?/m0/s1 INCHIAUX=BYOXXAISBYDIEU-PTITUVKTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125289 SCANS=22853 51.527828 2226.0 81.070061 2809.0 91.054573 3502.0 105.069801 3134.0 112.586617 2659.0 119.085327 10106.0 121.452332 2552.0 143.085358 5322.0 145.101044 5968.0 147.116714 15708.0 159.11731 9416.0 171.116409 3101.0 214.296036 2944.0 229.568329 2349.0 379.224243 32892.0 398.266357 3229.0 439.245026 430864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125290 PEPMASS=251.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Citrinin///(-)-citrinin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125290 SCANS=22854 57.033859 6478.0 67.054787 6159.0 68.997452 6025.0 75.533684 2604.0 79.054359 14054.0 83.012917 7070.0 91.054283 48098.0 93.069862 16116.0 95.049217 2863.0 95.079193 4165.0 95.085541 58355.0 98.984207 28265.0 103.054367 3855.0 105.069839 25926.0 107.012939 15424.0 107.049133 33878.0 107.085426 36190.0 109.064537 6065.0 109.101097 15264.0 115.053932 6253.0 116.061569 11767.0 117.069527 19865.0 118.64257 3650.0 119.048988 5156.0 119.085457 144918.0 121.064857 18291.0 121.101013 6998.0 123.080299 59417.0 126.536842 4154.0 127.780037 2861.0 128.061676 4430.0 129.069733 12407.0 131.085419 80699.0 131.87941 3299.0 133.065491 5580.0 134.072495 4576.0 135.044159 13102.0 135.080231 64318.0 137.096008 101321.0 141.069839 12512.0 143.086166 3216.0 144.056625 6582.0 145.064316 12988.0 147.044342 5624.0 147.080368 256078.0 149.022995 3658.0 149.059906 22925.0 149.095886 30863.0 159.080276 62128.0 162.067352 5326.0 163.039642 20528.0 163.075302 43016.0 165.090958 23194.0 169.064407 37021.0 173.059555 5197.0 175.038651 31771.0 176.046249 3536.0 177.017975 12820.0 177.055115 31624.0 177.069199 3184.0 177.074738 3249.0 177.090805 45278.0 181.049881 17136.0 181.085312 5463.0 185.059921 6524.0 187.075043 72813.0 189.053986 24677.0 190.062454 26323.0 191.033844 16320.0 191.070099 188213.0 195.02861 69553.0 203.033661 101579.0 203.067902 28535.0 203.935776 3030.0 204.041061 33429.0 205.049698 44928.0 205.085709 579678.0 209.04509 6947.0 209.080551 251589.0 215.069946 193081.0 217.048615 4598.0 218.056915 101711.0 222.051712 5866.0 231.061996 5021.0 233.080521 2399623.0 236.068161 23774.0 249.074188 4743.0 251.091034 3508133.0 266.779327 3298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125291 PEPMASS=273.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Citrinin///(-)-citrinin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125291 SCANS=22855 52.862621 2019.0 68.311249 1979.0 84.960342 2523.0 99.043808 2912.0 125.720322 2799.0 255.062363 20648.0 273.072754 560654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125292 PEPMASS=249.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citrinin///(-)-citrinin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C2C(=COC(C)C2C)C(O)=C(C(=O)O)C1=O INCHI=InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1 INCHIAUX=CQIUKKVOEOPUDV-IYSWYEEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125292 SCANS=22856 58.991039 33526.0 60.986698 29131.0 68.995453 130198.0 73.962677 2122.0 75.455902 2092.0 92.390739 2774.0 104.29805 2928.0 105.034416 2575.0 112.985641 445327.0 119.582581 2205.0 135.081696 2896.0 135.2901 2392.0 136.227982 3002.0 151.006302 3532.0 152.977921 23429.0 154.973709 193192.0 161.097198 16266.0 175.039856 16946.0 177.091843 30524.0 196.968048 4860.0 205.086929 50596.0 231.065323 3159.0 248.961136 4689.0 249.076584 82461.0 368.638489 2626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125293 PEPMASS=655.372 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5[N+](=O)[O-])CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)40(44)45/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=JRDGRUGBUPIOBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125293 SCANS=22857 55.054482 3396.0 67.05452 7269.0 68.234444 3483.0 69.07019 14967.0 69.529877 3135.0 76.907112 3603.0 79.05426 5528.0 81.070099 28920.0 83.010468 4458.0 90.337212 3329.0 91.054321 12078.0 93.070023 23189.0 95.085701 43078.0 105.070038 20792.0 107.085663 39356.0 109.101013 17979.0 116.1912 3344.0 119.085762 30042.0 121.064796 6516.0 121.101196 37471.0 123.116837 13079.0 131.085571 5258.0 133.101028 18951.0 135.116501 17252.0 135.9543 3198.0 145.101074 14570.0 147.11673 13991.0 149.095657 5465.0 149.132126 6367.0 157.100784 7287.0 159.118362 4634.0 161.09584 4463.0 173.132645 16610.0 175.147751 14321.0 185.132889 4103.0 189.12854 4278.0 189.164047 20628.0 199.148163 5746.0 217.157867 6103.0 289.509766 3551.0 322.058777 3169.0 595.347717 40740.0 655.371094 2725304.0 659.731384 3416.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125294 PEPMASS=633.39 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[N-(2-nitrophenyl)carbamoyl]-12-oxopentacyclo[ 12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccccc5[N+](=O)[O-])CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H52N2O6/c1-23(41)46-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(42)21-24-25-22-35(5,18-17-34(25,4)19-20-37(24,38)7)32(43)39-26-11-9-10-12-27(26)40(44)45/h9-12,21,25,29-31H,13-20,22H2,1-8H3,(H,39,43) INCHIAUX=JRDGRUGBUPIOBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125294 SCANS=22858 91.054253 120036.0 92.366753 4685.0 93.069962 231485.0 93.076653 8534.0 95.049149 29007.0 95.085579 487618.0 97.065033 39476.0 97.10096 23009.0 103.053886 8740.0 105.069817 292307.0 107.049179 10141.0 107.08548 432576.0 109.064903 37757.0 109.101097 245878.0 110.669838 4938.0 111.080269 20870.0 117.069481 29538.0 119.085457 607493.0 121.039368 25906.0 121.064537 36828.0 121.101112 435079.0 123.080307 55590.0 123.116676 114363.0 125.095901 6358.0 128.061707 4941.0 129.069687 10023.0 131.085434 80814.0 133.064301 8149.0 133.101028 427805.0 135.080444 102524.0 135.116669 311434.0 135.128616 7615.0 137.096039 24606.0 137.132401 41636.0 139.05011 42138.0 139.111481 25525.0 142.077698 5503.0 143.085526 42934.0 144.093155 5691.0 145.088593 7144.0 145.101028 140579.0 146.109146 7605.0 147.080612 35484.0 147.116653 262167.0 149.096008 280335.0 149.132462 78905.0 150.163879 4575.0 151.111588 10252.0 155.08461 7031.0 156.093246 8928.0 157.100998 107800.0 158.108871 7485.0 159.080368 24894.0 159.116653 152944.0 160.124237 5552.0 161.096237 88886.0 161.132294 188497.0 163.111557 38725.0 163.147934 35756.0 165.127213 6335.0 169.101028 34103.0 171.116669 78496.0 172.124252 5864.0 173.096985 44180.0 173.132339 206618.0 175.111954 86183.0 175.147995 327631.0 177.127213 9957.0 177.163742 83568.0 183.116852 34844.0 184.124451 6941.0 185.132263 46297.0 187.111511 23305.0 187.147827 90100.0 189.127136 39030.0 189.163559 736791.0 191.141769 17699.0 191.178848 30846.0 195.117615 6838.0 197.132385 56563.0 199.111847 7171.0 199.147919 122528.0 201.126984 25918.0 201.163269 54710.0 203.1427 21189.0 209.131577 9860.0 211.148148 39650.0 213.163788 45955.0 215.142975 93742.0 215.179962 24474.0 217.158417 172706.0 219.174866 7534.0 223.147827 5946.0 224.156662 4968.0 225.163559 24141.0 227.179474 35033.0 229.158722 26127.0 229.194565 16177.0 231.174026 21393.0 235.168228 14028.0 237.164536 7723.0 238.170547 5887.0 239.179184 22360.0 241.194153 16860.0 243.174545 10063.0 243.210175 32112.0 245.19017 21663.0 253.194763 64411.0 255.210602 6285.0 257.189697 19291.0 259.204224 5759.0 265.194672 7427.0 265.716125 3854.0 267.210419 24726.0 269.225311 5444.0 271.205627 93295.0 277.17926 32909.0 283.205017 9875.0 285.220917 19199.0 293.226349 8272.0 355.201111 29985.0 389.319214 34675.0 398.803833 4365.0 407.330292 86544.0 437.242767 17188.0 467.351868 143315.0 531.402039 4306.0 555.354492 8278.0 573.369751 64026.0 633.147095 253185.0 633.38916 4934185.0 819.980103 4799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125295 PEPMASS=855.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{6-[(2S)-5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochroman-7-yloxy]-3,4,5-triacet yloxy-2H-3,4,5,6-tetrahydropyran-2-yl}methyl (2E)-3-(4-acetyloxyphenyl)prop-2- enoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1ccc(C=CC(=O)OCC2OC(Oc3cc(OC(C)=O)c4c(c3)OC(c3ccc(OC(C)=O)cc3)CC4=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C42H40O18/c1-21(43)52-29-12-7-27(8-13-29)9-16-37(50)51-20-36-39(55-24(4)46)40(56-25(5)47)41(57-26(6)48)42(60-36)58-31-17-34(54-23(3)45)38-32(49)19-33(59-35(38)18-31)28-10-14-30(15-11-28)53-22(2)44/h7-18,33,36,39-42H,19-20H2,1-6H3/b16-9+/t33-,36?,39?,40?,41?,42?/m0/s1 INCHIAUX=LYRXDBJAJWNPBZ-MEJPHYOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125295 SCANS=22859 74.333344 4425.0 81.033623 24910.0 91.053993 40442.0 99.043854 4891.0 104.10067 4162.0 109.028183 31400.0 119.049004 97588.0 127.038643 9187.0 147.043869 839168.0 189.054489 15853.0 191.033447 5664.0 199.075577 4545.0 209.041473 4774.0 229.046829 29834.0 261.0383 5806.0 273.076843 6114.0 315.084625 6324.0 337.070618 4899.0 357.645905 4215.0 379.077942 451527.0 397.088715 49770.0 439.098602 39429.0 483.019684 4017.0 499.119904 142454.0 693.14563 4925.0 698.120605 4078.0 795.183655 9276.0 813.197754 15665.0 855.209229 1068295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125296 PEPMASS=833.229 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{6-[(2S)-5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxochroman-7-yloxy]-3,4,5-triacet yloxy-2H-3,4,5,6-tetrahydropyran-2-yl}methyl (2E)-3-(4-acetyloxyphenyl)prop-2- enoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1ccc(C=CC(=O)OCC2OC(Oc3cc(OC(C)=O)c4c(c3)OC(c3ccc(OC(C)=O)cc3)CC4=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 INCHI=InChI=1S/C42H40O18/c1-21(43)52-29-12-7-27(8-13-29)9-16-37(50)51-20-36-39(55-24(4)46)40(56-25(5)47)41(57-26(6)48)42(60-36)58-31-17-34(54-23(3)45)38-32(49)19-33(59-35(38)18-31)28-10-14-30(15-11-28)53-22(2)44/h7-18,33,36,39-42H,19-20H2,1-6H3/b16-9+/t33-,36?,39?,40?,41?,42?/m0/s1 INCHIAUX=LYRXDBJAJWNPBZ-MEJPHYOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125296 SCANS=22860 64.652733 4141.0 65.039062 17692.0 81.033684 46577.0 85.028427 9698.0 91.054237 165069.0 97.028313 3966.0 100.924927 4976.0 104.284157 4988.0 109.028397 83012.0 119.049026 597824.0 127.038788 108752.0 147.043869 4411712.0 153.018051 94774.0 169.049072 35330.0 171.028259 19076.0 189.054321 1589653.0 273.075439 80450.0 282.030212 4978.0 315.084747 92551.0 331.20224 4246.0 357.099823 4636.0 405.097351 5997.0 477.138672 53298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125297 PEPMASS=225.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Genipin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(O)C2C(CO)=CCC12 INCHI=InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 INCHIAUX=AZKVWQKMDGGDSV-BCMRRPTOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125297 SCANS=22861 51.93111 2081.0 54.208271 2198.0 56.339321 2717.0 59.150211 2512.0 67.01841 4511.0 68.997864 362826.0 69.119217 1988.0 71.013077 2012.0 82.392052 2215.0 85.029343 4810.0 91.055206 2413.0 93.034142 3588.0 95.049652 2798.0 96.674538 2249.0 101.024391 444955.0 102.459137 1982.0 103.055458 4079.0 105.034393 30182.0 108.836861 2327.0 111.045174 10252.0 112.985367 3545.0 117.035347 2957.0 119.04982 24232.0 123.045197 161400.0 127.039772 11715.0 131.050217 2195.0 131.632721 2488.0 136.196625 2852.0 147.045181 87924.0 155.808182 3298.0 175.040161 4603.0 180.685837 2230.0 207.06633 54723.0 208.330917 2276.0 244.174271 2645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125298 PEPMASS=249.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Genipin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(O)C2C(CO)=CCC12 INCHI=InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 INCHIAUX=AZKVWQKMDGGDSV-BCMRRPTOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125298 SCANS=22862 53.666161 2028.0 56.96529 23829.0 58.96085 13544.0 66.72744 2405.0 69.087967 2376.0 70.980797 28638.0 75.69165 2298.0 82.377617 2322.0 82.613297 2193.0 84.959824 4851.0 88.99099 5400.0 92.356522 2766.0 123.603477 2315.0 136.176987 2420.0 136.974182 8182.0 147.041367 17496.0 154.984787 16724.0 155.000198 4620.0 172.996307 2704.0 173.012344 5307.0 185.012177 13230.0 188.972961 2939.0 190.114777 2181.0 203.021927 39367.0 203.041153 2392.0 205.893433 2663.0 217.047089 79815.0 231.062317 15260.0 249.073151 1279715.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125299 PEPMASS=209.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Genipin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1=COC(O)C2C(CO)=CCC12 INCHI=InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2,5,7,9,11-12,14H,3-4H2,1H3/t7-,9-,11-/m1/s1 INCHIAUX=AZKVWQKMDGGDSV-BCMRRPTOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125299 SCANS=22863 51.02346 5760.0 52.537479 2564.0 53.03907 97431.0 55.01833 27809.0 56.965229 11630.0 59.262112 2712.0 61.011169 10649.0 65.038963 3830.0 67.05442 3261.0 68.997581 10064.0 71.013123 66890.0 71.929619 12871.0 72.937553 13883.0 73.02874 5234.0 77.038971 5455.0 78.046677 3077.0 79.021553 29706.0 79.054497 200648.0 81.033691 72451.0 81.03875 4071.0 81.070107 143736.0 83.012863 4751.0 84.959999 3283.0 89.940231 3382.0 90.94783 17372.0 91.047661 4428.0 91.054337 411570.0 93.069946 541017.0 95.049217 47026.0 98.056427 2442.0 99.007721 19561.0 102.046288 4297.0 103.054153 314543.0 103.427437 2452.0 103.901428 2552.0 105.033234 4544.0 105.044632 15572.0 105.069794 94888.0 107.049103 71268.0 109.028511 3614.0 109.065086 24386.0 116.909081 18706.0 117.070374 3170.0 119.049263 30426.0 120.056664 3647.0 121.064758 1188851.0 131.049042 147096.0 131.060013 6534.0 132.056717 4847.0 133.064606 14454.0 134.036118 4893.0 134.919601 63897.0 134.977814 3354.0 135.044464 3693.0 135.080276 16691.0 139.038895 4501.0 147.043976 11145.0 148.052429 8704.0 149.059677 928800.0 149.942627 2868.0 152.930542 31312.0 158.035889 4982.0 158.916367 2671.0 159.043976 106203.0 163.075424 40640.0 165.055008 3007.0 167.070251 91148.0 167.953873 41191.0 168.92572 4665.0 174.984375 3561.0 175.983521 4035.0 177.054535 415913.0 179.070679 3350.0 181.085953 13714.0 185.927444 43679.0 185.964523 93584.0 186.935104 9985.0 191.070114 143995.0 195.064713 21289.0 203.938217 129960.0 208.942963 17124.0 208.981964 3331.0 209.080551 191575.0 209.114685 8205.0 226.954117 39321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125300 PEPMASS=175.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gramine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 INCHIAUX=OCDGBSUVYYVKQZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125300 SCANS=22864 55.934952 2749.0 61.011299 5113.0 70.06546 3006.0 71.929482 3733.0 72.937477 3132.0 76.919083 2352.0 84.783836 2521.0 84.959953 3356.0 88.021797 12403.0 90.947968 3232.0 98.984322 12498.0 103.054192 2151.0 130.065292 941763.0 174.985641 25893.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125301 PEPMASS=593.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kaempferol-7-neohesperidoside CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27?/m0/s1 INCHIAUX=ZEJXENDZTYVXDP-UFJJLZRISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125301 SCANS=22865 58.827629 3251.0 62.302071 3103.0 63.02359 77567.0 64.654877 3117.0 65.002869 53921.0 65.13504 3037.0 83.01368 74305.0 91.908752 3368.0 93.034332 29771.0 95.013924 14432.0 107.005623 6719.0 107.01387 180303.0 107.568428 3548.0 108.021362 13435.0 109.029251 8293.0 117.034653 3884.0 119.013382 3656.0 121.029709 4247.0 123.008873 4803.0 123.045158 4712.0 131.314667 3502.0 132.021973 30950.0 135.008362 14441.0 137.024384 8335.0 143.050446 14862.0 145.029419 12867.0 149.995651 14263.0 151.003784 301771.0 154.042648 18439.0 155.050369 6263.0 157.066116 6103.0 159.045242 15351.0 163.00325 40881.0 164.011749 43302.0 165.019943 5457.0 167.050537 7849.0 168.059189 3464.0 169.014618 52294.0 169.066498 29280.0 171.045685 24782.0 173.024734 7516.0 173.060898 4736.0 183.0457 3550.0 184.052979 6021.0 185.061127 55046.0 187.040192 29073.0 192.006683 5877.0 195.044556 5445.0 197.061508 5244.0 199.040573 13746.0 201.055237 7580.0 211.040344 26553.0 212.048828 6005.0 213.055984 29410.0 214.027374 19880.0 215.034241 8074.0 227.035522 59795.0 228.044418 5418.0 229.051025 60285.0 239.034851 38199.0 240.042862 17490.0 241.050812 21837.0 243.030273 17771.0 255.030701 42326.0 256.037415 4734.0 257.045563 59522.0 268.040649 5249.0 283.02478 19145.0 284.032867 272834.0 285.040771 3165289.0 327.05127 51922.0 387.071991 17368.0 429.083527 19613.0 447.093262 4358.0 459.117828 6461.0 473.107483 26907.0 593.1521 967726.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125302 PEPMASS=595.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Kaempferol-7-neohesperidoside CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27?/m0/s1 INCHIAUX=ZEJXENDZTYVXDP-UFJJLZRISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125302 SCANS=22866 57.033772 15509.0 68.997337 24884.0 69.033691 14247.0 71.049492 96744.0 73.028664 5899.0 75.04409 7675.0 79.054314 3531.0 81.033127 4089.0 83.048973 5349.0 85.028542 150499.0 87.044098 3183.0 87.821838 2820.0 92.367897 3632.0 97.028229 4625.0 105.033691 7578.0 107.048943 13584.0 109.028152 4248.0 111.007721 37697.0 111.043571 6610.0 121.02832 157745.0 127.038582 18909.0 129.054413 43227.0 133.027863 27432.0 134.395966 3317.0 137.023071 44985.0 145.064346 7626.0 147.043823 29278.0 147.065033 19680.0 153.018036 176132.0 157.064392 19652.0 160.14917 3280.0 165.017944 102454.0 168.000366 3307.0 171.043732 13562.0 176.459366 3526.0 183.028824 40958.0 185.059174 21509.0 189.054184 7954.0 197.060486 3989.0 201.05397 4437.0 203.069611 6465.0 213.054062 64518.0 219.387161 3648.0 231.064758 34999.0 241.048767 43730.0 258.051605 56522.0 259.059235 21379.0 269.040894 8780.0 287.054474 3069629.0 299.052612 3419.0 310.7164 3368.0 329.065338 5086.0 449.106995 47354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125303 PEPMASS=639.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Kaempferol-7-neohesperidoside CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27?/m0/s1 INCHIAUX=ZEJXENDZTYVXDP-UFJJLZRISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125303 SCANS=22867 63.023682 5829.0 78.115089 3347.0 82.410263 3778.0 83.013489 3382.0 92.391563 4074.0 107.01387 14374.0 118.712593 3283.0 146.961792 4783.0 151.003525 30573.0 151.15976 3079.0 154.22963 3237.0 163.002365 3319.0 164.210327 3074.0 220.662125 3863.0 255.030777 4868.0 257.0466 5524.0 284.032654 27669.0 285.04068 291690.0 401.324677 3181.0 593.152161 205431.0 621.119385 5346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125304 PEPMASS=617.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Kaempferol-7-neohesperidoside CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27?/m0/s1 INCHIAUX=ZEJXENDZTYVXDP-UFJJLZRISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125304 SCANS=22868 56.720169 2741.0 65.345207 2599.0 81.302299 3191.0 92.369164 2983.0 106.973511 3502.0 227.424545 2905.0 233.05452 3010.0 309.037323 20586.0 327.016754 5654.0 331.098969 55857.0 345.026611 40290.0 363.036774 6721.0 471.09079 5348.0 617.146484 671990.0 635.124268 16217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125305 PEPMASS=440.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2C)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-9-8-15(23)11-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=LVJGYLACSJJZRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125305 SCANS=22869 66.740883 2797.0 82.399384 2820.0 92.37738 2601.0 100.538902 3056.0 107.251717 2787.0 108.735924 2688.0 116.050232 18541.0 118.650269 2885.0 124.056801 12327.0 128.050339 77011.0 128.060211 4521.0 130.065994 75419.0 130.07637 3071.0 132.045837 3354.0 140.076309 2903.0 142.065964 5555.0 143.061768 2815.0 144.045197 61738.0 144.082596 2646.0 153.770401 2741.0 156.044998 3026.0 156.069305 6075.0 157.077484 5662.0 158.048309 30290.0 158.061493 67283.0 160.040741 13544.0 172.040649 16857.0 174.057007 3326.0 176.071487 23172.0 183.094101 3390.0 184.040619 11280.0 197.108795 11028.0 199.123688 48427.0 201.104218 12612.0 202.051285 3155.0 208.896378 3201.0 208.916336 5726.0 213.102814 47188.0 215.119232 4484.0 224.436386 3264.0 229.097717 45180.0 235.925888 4937.0 243.113876 4274.0 245.093002 5155.0 269.093475 4800.0 275.103699 11451.0 309.103668 29599.0 394.156891 368425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125306 PEPMASS=394.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2C)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-9-8-15(23)11-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=LVJGYLACSJJZRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125306 SCANS=22870 59.013409 13464.0 60.53257 3408.0 92.050262 14954.0 92.372513 3565.0 100.076912 4458.0 115.055611 19896.0 116.050583 97623.0 118.644707 3017.0 124.056671 51048.0 124.795692 2770.0 128.050537 430721.0 130.066193 412843.0 130.075424 6113.0 132.045425 23562.0 136.197495 3751.0 142.065857 18534.0 143.061691 5213.0 144.045395 363508.0 144.081879 17693.0 146.061172 14814.0 150.035202 3588.0 156.045685 20613.0 156.068726 33404.0 157.053528 12011.0 157.076859 32070.0 157.955368 3152.0 158.048172 149379.0 158.061157 297202.0 160.040237 119808.0 160.05542 3733.0 167.060593 5013.0 169.076477 3749.0 172.040451 93099.0 172.057144 3466.0 174.055954 31131.0 176.071701 72621.0 182.048798 11716.0 183.056229 3609.0 183.092148 11020.0 184.040039 58103.0 195.092606 6062.0 197.1082 44055.0 199.124039 178079.0 199.145065 6578.0 201.103439 106662.0 202.05127 34015.0 213.103409 130786.0 215.118958 24165.0 225.103653 3709.0 229.098022 196760.0 231.113358 4796.0 243.113434 87568.0 243.141968 4027.0 245.092728 101278.0 269.092651 62110.0 275.10379 110027.0 275.135681 5413.0 298.515015 3124.0 309.104279 328774.0 328.92804 3176.0 394.156921 598554.0 410.585724 3052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125307 PEPMASS=396.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2C)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-9-8-15(23)11-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=LVJGYLACSJJZRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125307 SCANS=22871 60.527519 2521.0 76.511909 2384.0 86.06012 17547.0 128.049362 61875.0 130.065079 191844.0 133.053055 8891.0 133.540894 2472.0 144.044312 19196.0 146.059952 96657.0 146.072388 4617.0 156.044388 10136.0 157.075623 13413.0 158.059937 110466.0 168.022247 2947.0 171.055817 3284.0 173.070557 17894.0 174.05423 3017.0 186.034409 5831.0 186.054993 12630.0 187.123108 3641.0 196.018173 3667.0 199.051147 3403.0 201.066071 14248.0 213.103348 2795.0 215.118454 15392.0 215.990616 2965.0 231.112564 197949.0 243.08432 5535.0 243.112488 135979.0 261.380035 2756.0 269.01474 3329.0 271.10733 474625.0 284.139465 13580.0 348.317383 2444.0 396.032501 2626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125308 PEPMASS=418.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluoro-2-methylphenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2C)c2ccccc12 INCHI=InChI=1S/C22H22FN3O3/c1-3-10-24-22(29)17-12-21(28)26(19-7-5-4-6-16(17)19)13-20(27)25-18-9-8-15(23)11-14(18)2/h4-9,11-12H,3,10,13H2,1-2H3,(H,24,29)(H,25,27) INCHIAUX=LVJGYLACSJJZRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125308 SCANS=22872 56.96455 2705.0 103.008583 2488.0 132.15657 2400.0 157.950272 3197.0 160.564438 2786.0 175.427963 2780.0 201.724472 2456.0 203.023331 2315.0 241.338318 2454.0 243.112991 2886.0 266.115295 2559.0 286.334534 2554.0 400.14325 3645.0 409.804108 2773.0 418.152954 1182230.0 426.265778 3122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125309 PEPMASS=455.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dichlorophenyl)-2-(purin-6-ylthiomethyl)-3-hydroquinazolin-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc(CSc2ncnc3[nH]cnc23)n1-c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C20H12Cl2N6OS/c21-13-6-5-11(7-14(13)22)28-16(27-15-4-2-1-3-12(15)20(28)29)8-30-19-17-18(24-9-23-17)25-10-26-19/h1-7,9-10H,8H2,(H,23,24,25,26) INCHIAUX=QBVSZUQSCUIFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125309 SCANS=22873 58.75309 3000.0 65.038963 7139.0 66.370972 3487.0 67.029747 4369.0 79.029343 14310.0 79.110992 3210.0 81.032448 3605.0 82.384087 3106.0 83.990158 4293.0 84.984123 8441.0 90.033607 11558.0 92.049553 71396.0 94.040039 62945.0 104.049301 21743.0 106.039848 36459.0 107.047867 3826.0 111.001053 148784.0 119.035759 15851.0 120.044289 292869.0 121.050774 1389589.0 123.019623 3237.0 124.050461 105473.0 125.004204 4836.0 130.029022 35484.0 132.044357 22172.0 133.050903 21948.0 134.047852 6273.0 134.058533 87510.0 137.046295 8226.0 138.012024 25909.0 147.05571 6440.0 148.021423 14121.0 152.01651 38803.0 152.031952 53028.0 153.022858 34684.0 158.005844 20150.0 161.044861 5844.0 162.000641 21244.0 163.007965 4848.0 165.022827 1667801.0 171.971298 51426.0 172.966537 7935.0 176.016205 27545.0 185.987106 3919.0 199.966171 418505.0 203.027237 37674.0 205.076691 4447.0 226.029037 18309.0 228.021774 26379.0 233.070435 189198.0 234.075729 3867.0 238.072281 18600.0 239.036652 20554.0 241.030411 4302.0 248.987717 3999.0 250.070419 5173.0 251.080872 4048.0 251.816238 3709.0 254.023254 63872.0 260.997894 4922.0 261.090149 3710.0 262.071381 4524.0 262.987244 12181.0 263.014557 14765.0 266.048706 6878.0 267.031586 108162.0 268.039062 159671.0 269.046875 6828.0 275.051392 3512.0 275.99585 349607.0 277.005341 15545.0 277.08197 47468.0 284.017548 8396.0 286.003082 15409.0 287.014282 4274.0 288.99234 221142.0 289.393097 3583.0 291.008087 661482.0 294.043732 129593.0 300.991852 50772.0 302.000092 511873.0 303.008209 251538.0 304.015564 15149.0 310.019135 5800.0 320.961975 29985.0 345.994568 29675.0 350.091156 20143.0 351.096558 27314.0 352.107697 16887.0 378.029449 15391.0 379.012268 7579.0 385.059052 72938.0 386.067078 208245.0 387.074402 4365.0 393.0401 6364.0 421.035278 132223.0 422.043365 155285.0 455.023438 3279250.0 478.865021 3429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125310 PEPMASS=453.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dichlorophenyl)-2-(purin-6-ylthiomethyl)-3-hydroquinazolin-4-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c2ccccc2nc(CSc2ncnc3[nH]cnc23)n1-c1ccc(Cl)c(Cl)c1 INCHI=InChI=1S/C20H12Cl2N6OS/c21-13-6-5-11(7-14(13)22)28-16(27-15-4-2-1-3-12(15)20(28)29)8-30-19-17-18(24-9-23-17)25-10-26-19/h1-7,9-10H,8H2,(H,23,24,25,26) INCHIAUX=QBVSZUQSCUIFPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125310 SCANS=22874 73.32859 2912.0 73.954117 3591.0 92.025124 5388.0 92.38073 3800.0 102.03495 12510.0 104.284019 2654.0 112.98568 159314.0 117.020714 69513.0 122.989891 27322.0 126.543053 3047.0 130.0289 2937.0 132.044693 4279.0 134.124771 3131.0 150.000732 746661.0 151.008469 60514.0 157.039444 44355.0 158.04657 3343.0 159.01767 3568.0 159.031509 16211.0 159.972672 30321.0 163.008575 152188.0 177.012741 11326.0 180.972794 33010.0 208.320084 12382.0 222.054718 22975.0 236.058228 20110.0 247.076035 4171.0 248.056885 4385.0 248.081833 15484.0 248.960495 58385.0 249.066284 46724.0 259.049286 35115.0 260.058136 23625.0 275.069153 43597.0 276.07666 1322362.0 288.811066 3266.0 292.029572 77535.0 300.994049 11926.0 316.9487 5161.0 419.02243 6274.0 453.010437 730590.0 589.224182 3030.0 651.237671 3044.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125311 PEPMASS=355.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-1-{[2-(4-methylphenoxy)ethoxy]methyl}-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCOCn2cc(Br)c(O)nc2=O)cc1 INCHI=InChI=1S/C14H15BrN2O4/c1-10-2-4-11(5-3-10)21-7-6-20-9-17-8-12(15)13(18)16-14(17)19/h2-5,8H,6-7,9H2,1H3,(H,16,18,19) INCHIAUX=RJAHLSXSRQXGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125311 SCANS=22875 53.039299 3906.0 65.039047 16946.0 67.054619 4992.0 68.688843 2603.0 79.054352 19383.0 81.597549 2508.0 91.054207 108252.0 92.381973 3293.0 93.069992 35368.0 104.287338 3340.0 105.069832 49666.0 106.941818 2533.0 107.049332 4152.0 107.085403 141041.0 109.064552 13802.0 112.269287 2607.0 115.054298 28209.0 117.06971 46953.0 117.928581 2686.0 118.661682 2815.0 119.085381 393787.0 120.056831 5186.0 121.064613 331375.0 122.072533 10275.0 129.069855 4745.0 131.943924 3576.0 135.080246 388639.0 147.080231 890655.0 147.939117 17635.0 150.690338 2779.0 159.938858 27014.0 165.090759 571610.0 172.933945 4322.0 173.918442 56697.0 190.944702 267725.0 211.411499 4093.0 218.867477 12044.0 255.038986 2491.0 265.02301 2708.0 355.029785 4306.0 596.130005 2907.0 697.677063 3035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125312 PEPMASS=353.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-bromo-1-{[2-(4-methylphenoxy)ethoxy]methyl}-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(OCCOCn2cc(Br)c(O)nc2=O)cc1 INCHI=InChI=1S/C14H15BrN2O4/c1-10-2-4-11(5-3-10)21-7-6-20-9-17-8-12(15)13(18)16-14(17)19/h2-5,8H,6-7,9H2,1H3,(H,16,18,19) INCHIAUX=RJAHLSXSRQXGGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125312 SCANS=22876 55.857849 2219.0 78.918556 14012.0 89.06852 2126.0 92.404549 2338.0 101.077919 2145.0 102.948578 14457.0 103.068779 2117.0 103.920433 3935.0 107.050179 10449.0 120.962662 2503.0 146.938644 8961.0 146.961945 3051.0 148.956818 12854.0 188.931824 2203.0 190.929108 4448.0 216.943176 2642.0 223.737152 2382.0 283.898346 2643.0 304.197327 2424.0 353.014404 270650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125313 PEPMASS=149.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=TNP00191 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1ccc(O)c(C#N)c1=O INCHI=InChI=1S/C7H6N2O2/c1-9-3-2-6(10)5(4-8)7(9)11/h2-3,10H,1H3 INCHIAUX=JOTXKBDAQVLFAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125313 SCANS=22877 60.295109 2831.0 62.629539 3450.0 65.857582 11084.0 65.998131 7619768.0 66.135063 3022.0 66.138893 10562.0 72.277786 3584.0 89.085716 2714.0 104.282951 3542.0 105.045372 22353.0 134.012177 3413.0 149.035385 2551148.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125314 PEPMASS=151.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TNP00191 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1ccc(O)c(C#N)c1=O INCHI=InChI=1S/C7H6N2O2/c1-9-3-2-6(10)5(4-8)7(9)11/h2-3,10H,1H3 INCHIAUX=JOTXKBDAQVLFAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125314 SCANS=22878 53.03936 2592.0 54.034389 2088.0 55.934898 3016.0 56.05014 12349.0 56.96529 11021.0 58.568851 2557.0 61.011131 42777.0 62.0187 3796.0 68.013512 140608.0 68.017639 5373.0 68.049896 18917.0 70.029213 34229.0 70.95829 13632.0 71.929672 10413.0 72.937447 30937.0 73.047043 39081.0 78.034271 6208.0 79.0215 4712.0 80.049744 6245.0 81.044884 3593.0 82.028999 67198.0 83.060623 4361.0 84.044647 698284.0 87.659714 2681.0 87.906647 10182.0 88.968269 2657.0 90.947983 16928.0 91.057533 69561.0 92.357536 2503.0 93.008186 2843.0 95.060577 12911.0 96.008034 12057.0 96.044167 25766.0 105.045677 3713.0 108.044273 51770.0 108.958603 3367.0 110.023323 4240.0 120.94059 10578.0 123.055458 29885.0 124.039307 56416.0 126.054466 19868.0 128.020538 3514.0 133.039474 10657.0 136.02684 16188.0 137.034836 2852.0 138.95134 10521.0 150.951889 19293.0 151.050232 4602194.0 162.77449 2559.0 168.962082 4433.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125315 PEPMASS=173.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TNP00191 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1ccc(O)c(C#N)c1=O INCHI=InChI=1S/C7H6N2O2/c1-9-3-2-6(10)5(4-8)7(9)11/h2-3,10H,1H3 INCHIAUX=JOTXKBDAQVLFAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125315 SCANS=22879 51.94059 3164.0 56.005699 1889.0 56.96537 11291.0 60.663521 1800.0 61.011162 3593.0 63.99828 21794.0 66.732887 2749.0 66.736847 1927.0 72.937531 8372.0 79.021568 152064.0 90.94799 4629.0 92.36541 2209.0 104.007523 4705.0 105.397942 2078.0 113.012779 44527.0 122.01815 114026.0 122.519707 7377.0 131.023087 16313.0 134.009689 4019.0 135.502792 12582.0 136.185028 2228.0 140.001877 3984.0 143.014969 18563.0 143.720657 2199.0 144.508087 12542.0 147.703232 2109.0 149.961365 7666.0 152.019577 17675.0 158.01236 4419.0 165.661163 2129.0 167.971619 3242.0 173.031693 11587.0 173.078445 52250.0 174.500214 2475.0 176.023239 4639.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125316 PEPMASS=367.214 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-cyclohex-1-enyl-2-azabut-1-enyl)-2-[8-((1E)-4-cyclohex-1-enyl-2-azab ut-1-enyl)-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-( methylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCC3=CCCCC3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCC3=CCCCC3)c2c1O INCHI=InChI=1S/C46H56N2O6/c1-25(2)35-31-21-27(5)37(43(51)39(31)33(41(49)45(35)53)23-47-19-17-29-13-9-7-10-14-29)38-28(6)22-32-36(26(3)4)46(54)42(50)34(40(32)44(38)52)24-48-20-18-30-15-11-8-12-16-30/h13,15,21-26,49-54H,7-12,14,16-20H2,1-6H3/b47-23+,48-24+ INCHIAUX=WHTFMDSWOMRPEZ-AXITZHBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125316 SCANS=22880 53.46254 2344.0 55.054562 5809.0 62.98214 2493.0 65.038818 4615.0 67.05455 214473.0 68.057823 4626.0 68.388023 2224.0 69.069847 11047.0 79.015892 2665.0 79.054268 5285.0 80.309471 2658.0 81.069977 38364.0 82.41848 2609.0 83.08564 3851.0 84.335953 2834.0 95.084923 3417.0 103.569809 2405.0 107.08567 3841.0 109.100998 45807.0 109.108856 4169.0 129.987137 4308.0 185.44754 2968.0 192.771301 2435.0 214.061905 5384.0 219.090027 3134.0 227.070267 11788.0 233.603622 3470.0 234.582748 11397.0 242.09346 15842.0 249.095078 19982.0 256.605865 36237.0 271.119568 30611.0 271.621277 2581.0 304.654144 2736.0 319.166229 97335.0 319.666901 20433.0 331.674866 3224.0 337.352966 2604.0 367.213257 470152.0 367.371277 15787.0 367.715179 112340.0 393.248962 3077.0 441.166992 2745.0 453.134369 9877.0 465.168915 6010.0 468.153687 32253.0 469.160309 3685.0 470.178558 3293.0 483.178772 118093.0 483.258301 4246.0 484.181274 20264.0 500.208008 13120.0 512.201477 4027.0 542.058105 2766.0 683.999756 2892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125317 PEPMASS=733.421 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-cyclohex-1-enyl-2-azabut-1-enyl)-2-[8-((1E)-4-cyclohex-1-enyl-2-azab ut-1-enyl)-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-( methylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCC3=CCCCC3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCC3=CCCCC3)c2c1O INCHI=InChI=1S/C46H56N2O6/c1-25(2)35-31-21-27(5)37(43(51)39(31)33(41(49)45(35)53)23-47-19-17-29-13-9-7-10-14-29)38-28(6)22-32-36(26(3)4)46(54)42(50)34(40(32)44(38)52)24-48-20-18-30-15-11-8-12-16-30/h13,15,21-26,49-54H,7-12,14,16-20H2,1-6H3/b47-23+,48-24+ INCHIAUX=WHTFMDSWOMRPEZ-AXITZHBMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125317 SCANS=22881 53.757549 3960.0 55.05484 4429.0 65.039093 5449.0 67.054588 147506.0 79.054527 6585.0 81.070061 31007.0 84.715828 3151.0 88.301247 3230.0 92.408249 3817.0 109.100891 41069.0 120.301086 3316.0 124.112091 7392.0 126.127777 28285.0 129.987335 5538.0 157.100388 3742.0 173.26239 3426.0 200.280685 3576.0 214.059708 4444.0 227.071121 13370.0 241.083801 3997.0 243.100555 19529.0 243.507446 3657.0 246.841263 3377.0 270.112518 4028.0 354.126404 4417.0 397.147003 5412.0 407.131561 7584.0 411.123291 13887.0 412.167419 7425.0 422.153229 3871.0 425.139069 42548.0 427.111572 4699.0 435.120483 7469.0 437.171783 18917.0 440.126038 27705.0 441.174194 7194.0 442.17218 6530.0 450.150177 5734.0 453.130859 107855.0 455.14621 6926.0 457.202209 4412.0 465.168274 32140.0 467.1492 19223.0 468.155457 213252.0 468.230042 6834.0 470.17038 27333.0 483.179169 530285.0 485.19516 68260.0 500.204437 17311.0 512.20459 41044.0 514.219788 6500.0 579.272095 26756.0 607.287231 5199.0 608.299255 843990.0 664.949158 3402.0 733.411072 43976.0 733.54657 5199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125318 PEPMASS=406.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carb oxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1 INCHI=InChI=1S/C16H12Cl2F3N3O2/c17-9-4-3-8(6-10(9)18)11-7-13(16(19,20)21)23-15(22-11)24-5-1-2-12(24)14(25)26/h3-4,6-7,12H,1-2,5H2,(H,25,26) INCHIAUX=ZLTJKENLHFHCGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125318 SCANS=22882 53.03886 18469.0 58.295818 2442.0 68.049919 26890.0 69.057503 5099.0 82.402893 3379.0 90.768753 2605.0 93.044693 34316.0 96.044373 57564.0 104.290154 3302.0 169.057037 20485.0 170.9758 11734.0 171.970749 5135.0 194.052505 3255.0 195.971161 6141.0 200.966385 3406.0 208.044632 7575.0 213.014664 32143.0 213.981491 19576.0 238.96315 10997.0 241.992065 2730.0 245.967712 6392.0 248.070435 4178.0 248.997879 15036.0 256.000397 17188.0 262.005676 4043.0 270.96228 4014.0 285.045197 6619.0 290.967743 36359.0 292.985596 17329.0 296.031799 15997.0 298.034607 6710.0 305.053375 5977.0 305.999084 6865.0 307.027924 3374.0 307.995636 27381.0 308.97937 243728.0 310.995636 6402.0 316.44809 3531.0 319.993927 78996.0 324.049744 44536.0 324.99469 5146.0 325.058014 11205.0 329.993896 30525.0 330.999908 56359.0 331.995148 14443.0 333.017181 23654.0 334.014038 3411.0 337.039886 3183.0 339.01181 5579.0 340.020294 98306.0 342.999908 34425.0 343.99585 37812.0 345.003296 36746.0 358.010468 100527.0 360.026794 2506144.0 406.032135 577015.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125319 PEPMASS=404.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carb oxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1 INCHI=InChI=1S/C16H12Cl2F3N3O2/c17-9-4-3-8(6-10(9)18)11-7-13(16(19,20)21)23-15(22-11)24-5-1-2-12(24)14(25)26/h3-4,6-7,12H,1-2,5H2,(H,25,26) INCHIAUX=ZLTJKENLHFHCGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125319 SCANS=22883 68.995308 21898.0 69.871986 2248.0 92.39447 3262.0 101.421608 2501.0 104.304947 2520.0 120.006317 9921.0 136.232117 3204.0 220.968567 10687.0 250.958954 5359.0 290.026611 5160.0 290.97052 10575.0 291.982483 4071.0 292.962952 36642.0 300.006378 2816.0 304.986847 4278.0 306.966675 23781.0 308.98114 40731.0 311.992767 3660.0 320.015686 3273.0 331.999512 3381.0 340.022156 190621.0 358.015381 2839.0 360.028809 139601.0 404.019562 37456.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125320 PEPMASS=450.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-[4-(3,4-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-2-carb oxylic acid CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1 INCHI=InChI=1S/C16H12Cl2F3N3O2/c17-9-4-3-8(6-10(9)18)11-7-13(16(19,20)21)23-15(22-11)24-5-1-2-12(24)14(25)26/h3-4,6-7,12H,1-2,5H2,(H,25,26) INCHIAUX=ZLTJKENLHFHCGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125320 SCANS=22884 50.58115 2248.0 65.825394 2015.0 73.962486 2598.0 92.387543 3495.0 98.484489 2430.0 109.456833 2522.0 129.064468 2633.0 133.232361 2724.0 154.243484 2822.0 157.988617 3850.0 166.043015 2488.0 168.235565 2183.0 381.308105 2314.0 381.857178 2860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125321 PEPMASS=468.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=NHZVGDFKDVIRCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125321 SCANS=22885 68.050293 6902.0 73.965919 3970.0 78.918678 212078.0 84.045341 5108.0 86.061028 140640.0 92.393761 4826.0 93.477692 3190.0 116.05069 17585.0 118.67469 3147.0 128.05072 418899.0 130.066406 123422.0 130.074478 3047.0 131.038605 4032.0 132.045883 3704.0 142.066284 17735.0 143.567856 3279.0 144.045547 166149.0 146.061401 62195.0 156.04567 136791.0 156.082657 22039.0 157.053467 233493.0 158.025101 17123.0 158.061188 214106.0 167.061432 6034.0 169.96109 102790.0 170.060867 4069.0 172.040558 188656.0 174.056213 105807.0 176.035675 15427.0 181.077988 5358.0 183.03302 7719.0 183.092529 14659.0 184.040497 866280.0 185.048096 55825.0 188.036072 15502.0 199.087845 4370.0 200.037598 8920.0 202.051346 41180.0 208.333954 14761.0 209.071655 4026.0 210.75769 3228.0 212.035751 4597.0 228.103821 13420.0 229.098465 79089.0 234.182343 3401.0 242.08255 4898.0 243.114395 30475.0 245.093369 6862.0 257.093384 645026.0 271.108795 246730.0 273.088287 74717.0 297.088074 309602.0 364.442535 3559.0 468.056671 2236926.0 470.3927 3582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125322 PEPMASS=470.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=NHZVGDFKDVIRCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125322 SCANS=22886 51.662189 2528.0 56.35014 2437.0 70.029083 65215.0 91.905701 2623.0 98.059517 3036.0 100.075684 75801.0 105.057243 4160.0 114.054878 156345.0 128.049545 5677.0 130.065033 20078.0 133.052216 19966.0 136.211105 2844.0 146.060623 3994.0 151.77861 2409.0 156.044601 14007.0 156.080856 3781.0 158.060089 27372.0 171.090942 2875.0 186.054642 38547.0 199.087128 5797.0 200.031036 2677.0 201.345337 3190.0 215.117752 3062.0 227.118179 12012.0 243.112518 10370.0 259.107422 183849.0 271.107361 139975.0 299.102173 362444.0 312.131866 3394.0 428.568817 2611.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125323 PEPMASS=514.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=NHZVGDFKDVIRCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125323 SCANS=22887 78.918694 3462.0 87.324913 2561.0 97.896378 2481.0 100.070847 2557.0 115.556183 2333.0 128.050308 6368.0 144.046112 3173.0 156.044708 3248.0 171.552704 2726.0 184.040787 15094.0 185.418304 2577.0 208.098831 13958.0 257.092926 16313.0 308.167633 2584.0 468.056671 50157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125324 PEPMASS=492.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[4-(morpholin-4-ylcarbonyl)-2-oxohydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C22H20BrN3O4/c23-15-5-7-16(8-6-15)24-20(27)14-26-19-4-2-1-3-17(19)18(13-21(26)28)22(29)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,27) INCHIAUX=NHZVGDFKDVIRCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125324 SCANS=22888 66.747467 3069.0 70.980247 2616.0 73.51812 2558.0 73.958138 4587.0 74.907806 2750.0 89.165298 2317.0 89.887238 2757.0 92.381767 2912.0 104.295197 2726.0 109.53804 2616.0 114.054916 3874.0 118.663559 2561.0 150.014832 3075.0 165.727417 2811.0 259.107666 3620.0 450.691284 2617.0 491.544342 3681.0 492.052094 672628.0 500.546234 3373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125325 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GLUTARIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)O INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125325 SCANS=22889 59.013439 27988.0 69.034363 418512.0 70.921989 13302.0 87.045113 3040162.0 104.276039 18693.0 109.148972 18127.0 113.024658 265235.0 131.035095 395117.0 141.320587 12129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125326 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GLUTARIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)O INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125326 SCANS=22890 56.71809 12615.0 69.034302 339816.0 87.045082 2349954.0 92.160583 13797.0 113.024628 159208.0 118.664124 13722.0 131.035019 222679.0 136.233841 14108.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125327 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GLUTARIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)O INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125327 SCANS=22891 59.013538 9101.0 62.05468 6853.0 66.742882 5794.0 69.034233 136450.0 72.765297 4850.0 73.163902 4974.0 73.954193 5427.0 87.045067 1056678.0 104.284622 6040.0 113.024712 66785.0 118.653809 6462.0 131.035263 97858.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125328 PEPMASS=115.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GLUTARIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)O INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125328 SCANS=22892 55.018719 4273.0 55.935131 2886.0 56.965462 29129.0 57.935471 12387.0 67.510513 9626.0 69.034157 3283.0 69.07048 2150.0 70.186897 2012.0 72.937721 10639.0 73.930397 17093.0 73.938263 7928.0 76.515762 2371.0 86.539673 2053.0 87.044594 165728.0 90.015953 1734.0 90.773277 2273.0 91.948631 1996.0 97.064934 2600.0 114.13372 2077.0 115.095177 2719.0 219.671677 2181.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125329 PEPMASS=115.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GLUTARIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)O INCHI=InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) INCHIAUX=JFCQEDHGNNZCLN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125329 SCANS=22893 51.077141 2024.0 55.018421 8585.0 55.055031 1899.0 56.965359 36494.0 57.93541 4765.0 59.049728 2384.0 67.510269 4184.0 68.399559 2057.0 69.034264 2423.0 69.070221 12365.0 72.937462 9574.0 73.93013 4501.0 73.938118 10102.0 74.046799 7524.0 75.332336 1997.0 86.686951 2035.0 87.044388 217085.0 88.25972 1861.0 90.015007 2314.0 91.057472 4205.0 91.948387 2430.0 92.056503 3721.0 97.06488 8831.0 99.020493 3355.0 115.074783 2393.0 115.094963 11777.0 214.035583 2211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125330 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125330 SCANS=22894 53.039028 5536.0 55.05471 50317.0 57.070339 20454.0 63.514709 3108.0 67.054619 84691.0 69.070267 89811.0 71.0858 4782.0 73.942146 3559.0 79.03315 2768.0 79.054527 43861.0 80.076897 2736.0 81.070137 182260.0 83.085838 42777.0 84.198723 2889.0 91.054337 39755.0 92.360451 4112.0 93.07 132639.0 95.085617 325260.0 97.101303 22269.0 105.069893 115540.0 107.085533 227336.0 109.101227 172422.0 111.116501 3551.0 112.833443 2831.0 117.069832 5148.0 119.085487 214770.0 119.095238 6894.0 121.101158 186528.0 123.116837 76071.0 131.085388 22148.0 133.101181 168076.0 135.116714 113147.0 137.132477 40194.0 143.085419 6267.0 145.101303 39717.0 147.11673 139361.0 149.132523 80291.0 151.148132 3671.0 153.09166 23722.0 157.101074 11628.0 159.116547 38176.0 161.132431 73584.0 161.146622 5478.0 163.148178 56086.0 165.091339 3753.0 167.10643 15733.0 171.11702 4045.0 173.132034 29696.0 175.147888 49005.0 177.090439 4267.0 177.163712 41739.0 179.424561 2797.0 187.147629 17500.0 189.163651 127751.0 191.179245 335155.0 193.123871 3581.0 199.147095 3015.0 201.164124 39050.0 203.179352 263091.0 205.194992 109769.0 205.216705 4200.0 207.17572 3484.0 213.163574 5590.0 215.179306 53576.0 217.194717 39356.0 221.190277 6494.0 227.179337 5587.0 229.195694 6073.0 231.173523 10428.0 231.210678 20986.0 233.154099 3191.0 235.16864 21932.0 241.196014 5433.0 243.210205 14889.0 245.225235 13912.0 247.169205 40355.0 249.184616 87278.0 255.209579 5313.0 257.225616 5236.0 261.183685 51532.0 263.200714 3955.0 273.184204 4254.0 289.215424 12318.0 301.21637 10497.0 315.23114 5257.0 329.247162 3918.0 393.350983 53778.0 439.161957 3334.0 439.356567 207851.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125331 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125331 SCANS=22895 53.03899 3531.0 55.054642 38584.0 57.07016 16490.0 67.051064 3969.0 67.05452 60158.0 69.070152 81000.0 77.342667 2694.0 79.05439 47015.0 79.288673 2944.0 81.064697 5823.0 81.070053 162036.0 83.085716 38367.0 91.054283 40767.0 93.069893 137338.0 95.085487 305571.0 97.101173 20226.0 105.061707 3358.0 105.06974 111796.0 107.08535 221074.0 109.092796 6055.0 109.101044 155096.0 111.080254 4719.0 111.116447 3768.0 117.069107 3385.0 119.085403 203476.0 121.101067 176544.0 123.116592 55307.0 131.085541 19957.0 133.101044 154817.0 135.116669 100596.0 136.198486 3752.0 137.132172 30559.0 139.073807 3335.0 143.084351 4315.0 145.100769 29661.0 147.103531 5965.0 147.116531 138703.0 149.132278 72094.0 153.091019 24534.0 157.100876 5603.0 159.116302 35443.0 160.124634 4128.0 161.132324 74135.0 163.14772 60126.0 165.092163 3859.0 167.106216 15298.0 171.116653 3702.0 173.132202 17469.0 175.14772 50026.0 175.337692 2753.0 177.091293 2805.0 177.163437 45282.0 179.179337 3643.0 181.122116 3129.0 185.13208 3655.0 187.147125 12126.0 189.163376 135608.0 191.179077 307261.0 201.163193 30587.0 203.179077 258080.0 205.194809 86984.0 213.163193 6088.0 215.178131 28994.0 217.194672 37510.0 221.189728 11954.0 223.168274 3508.0 227.179001 4067.0 229.194443 4062.0 231.173569 4999.0 231.209808 13324.0 235.168701 22465.0 243.210281 5121.0 245.224884 12374.0 247.168442 26922.0 249.18457 80622.0 257.223846 3604.0 261.184998 32538.0 269.225372 5154.0 275.19696 3291.0 289.214935 4849.0 297.259674 4426.0 301.216522 3391.0 315.232025 4908.0 393.351013 60802.0 439.355713 178940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125332 PEPMASS=457.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125332 SCANS=22896 53.03883 2415.0 55.054699 9998.0 57.0704 3707.0 65.830093 2436.0 67.054688 23265.0 69.070229 20599.0 69.324638 2326.0 73.939438 3078.0 79.054482 17461.0 81.070091 58415.0 83.085564 6251.0 91.054283 10193.0 92.362244 4412.0 93.069893 47636.0 95.085617 123595.0 105.069801 22427.0 107.085426 92667.0 109.101143 55988.0 118.637749 2476.0 119.085457 41612.0 121.101219 65931.0 123.116669 17525.0 131.08429 2815.0 133.101074 30738.0 135.116669 39789.0 137.132553 2666.0 145.100983 4161.0 147.116516 24048.0 149.132385 22544.0 159.116531 5729.0 161.13208 24393.0 163.147949 54882.0 165.028275 2733.0 175.148193 14450.0 177.163376 11261.0 185.653961 2831.0 187.147766 6436.0 189.164185 36258.0 191.179382 23939.0 203.179062 31978.0 205.194885 12539.0 207.174667 5249.0 217.193451 4395.0 221.189819 4426.0 224.836212 2634.0 229.192902 3868.0 231.210739 14016.0 297.256256 9969.0 315.269562 4995.0 341.282135 3461.0 393.348755 15377.0 411.361237 237341.0 439.354553 13009.0 457.292206 5626.0 457.361908 13333.0 467.188202 2712.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125333 PEPMASS=457.368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125333 SCANS=22897 55.05476 10630.0 57.058739 2407.0 57.070709 3985.0 61.007751 2346.0 66.733307 3026.0 67.054604 27275.0 69.07029 24697.0 79.054573 16497.0 81.070091 71012.0 83.085472 17118.0 91.054367 10189.0 93.07 64835.0 95.08551 135336.0 97.064789 3184.0 97.101334 3942.0 105.069832 37087.0 107.085327 109880.0 109.101067 53431.0 111.08033 4081.0 119.085312 55543.0 121.100929 75591.0 123.116867 20631.0 133.101059 43389.0 135.11647 52943.0 137.132248 3720.0 145.100739 11705.0 147.116425 32973.0 149.132401 39212.0 159.116806 5230.0 161.131882 31379.0 163.148026 56333.0 165.126846 2831.0 173.131897 4603.0 175.147537 20352.0 177.163177 18231.0 179.142303 4276.0 187.14801 10914.0 189.163513 39544.0 191.178833 35116.0 201.163437 6507.0 201.273071 2484.0 203.179169 42977.0 205.042282 3340.0 205.194794 11027.0 207.174423 5923.0 217.193802 5451.0 221.190109 10805.0 231.21019 14811.0 247.168182 4848.0 249.184525 3896.0 260.637695 2903.0 297.257751 15404.0 315.269714 3917.0 393.351257 14722.0 411.361145 278594.0 439.355438 25643.0 457.295074 4486.0 457.365997 22336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125334 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125334 SCANS=22898 104.28685 2560.0 118.657433 3187.0 160.272217 2754.0 160.960999 3106.0 165.343201 2681.0 455.353546 638754.0 467.449524 2599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125335 PEPMASS=455.353 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125335 SCANS=22899 50.924709 2572.0 100.725449 2699.0 105.035629 2500.0 112.985474 5886.0 118.658463 3750.0 136.217438 2845.0 157.973373 2786.0 232.519531 2535.0 329.549316 2607.0 329.599426 2545.0 330.886932 2417.0 349.571075 2367.0 351.607544 2662.0 407.329834 3013.0 455.35321 767767.0 463.43158 2654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125336 PEPMASS=501.359 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ursolic acid CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125336 SCANS=22900 51.24472 2553.0 54.26038 2192.0 66.750023 2900.0 66.895447 2032.0 80.541801 2527.0 88.681374 2180.0 92.384102 3066.0 92.778702 2354.0 180.682678 2833.0 213.58168 2771.0 220.66655 2466.0 237.764954 2447.0 238.662781 2571.0 244.355835 2424.0 254.892441 2779.0 262.703461 2433.0 302.635529 2563.0 455.353821 11535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125337 PEPMASS=136.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-hydro-3H-1,2,3-triazolo[5,4-d]pyrimidin-7-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]nnc12 INCHI=InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10) INCHIAUX=OEEYCNOOAHGFHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125337 SCANS=22901 54.87738 2418.0 62.984661 2880.0 64.006348 6259.0 65.014137 2847160.0 65.998207 17684.0 66.009239 3224.0 68.025017 16751.0 71.02475 2961.0 72.712372 2456.0 73.955551 2587.0 80.025101 2540.0 81.009003 14939.0 107.012482 22406.0 108.020172 30774.0 126.030243 10507.0 135.89473 10292.0 136.026306 2388506.0 136.890991 4366.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125338 PEPMASS=138.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-hydro-3H-1,2,3-triazolo[5,4-d]pyrimidin-7-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]nnc12 INCHI=InChI=1S/C4H3N5O/c10-4-2-3(5-1-6-4)8-9-7-2/h1H,(H2,5,6,7,8,9,10) INCHIAUX=OEEYCNOOAHGFHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125338 SCANS=22902 55.029572 38532.0 56.96529 49298.0 58.988209 4716.0 61.0112 9650.0 62.018959 32721.0 62.990261 5768.0 63.998089 11001.0 65.173447 2412.0 65.994003 2854.0 67.02948 319879.0 67.993233 22671.0 68.982857 2783.0 68.991371 12390.0 69.486656 20107.0 70.48465 8550.0 70.958237 2806.0 73.950974 2521.0 74.975723 10168.0 76.99855 220340.0 77.499901 13822.0 77.99646 107994.0 78.001297 5621.0 78.013397 2748.0 78.492188 11300.0 79.021423 37484.0 79.490112 3226.0 81.017181 13040.0 82.04023 29515.0 83.024246 11516.0 85.501717 2691.0 86.003769 463616.0 86.505302 30924.0 87.001556 196340.0 87.502777 5125.0 88.506577 9370.0 89.50457 2587.0 90.483353 12898.0 90.947701 4498.0 91.480713 31895.0 95.008904 122185.0 95.015663 4861.0 95.510063 4400.0 96.006577 49343.0 97.511917 22152.0 97.994743 12945.0 98.021713 3709.0 98.495728 4180.0 98.509338 13236.0 98.985313 4658.0 98.992653 22406.0 99.011467 11755.0 99.488243 220433.0 99.989464 37650.0 100.486 343762.0 100.5047 20587.0 100.987312 12687.0 106.516327 3883.0 106.999893 141356.0 107.027008 15932.0 107.501122 36198.0 107.98996 9650.0 107.997612 260861.0 108.02433 5844.0 108.493408 513731.0 108.986977 10399.0 108.994728 85997.0 109.49128 834040.0 109.992317 25154.0 110.034851 64165.0 110.996368 16069.0 111.986023 4102.0 111.993973 32621.0 114.986382 2989.0 115.99559 4502.0 116.005203 267851.0 116.506447 59745.0 117.002968 475332.0 117.350571 3073.0 117.498138 75777.0 118.00045 15450.0 118.496628 122247.0 118.507568 10437.0 119.506058 25141.0 120.001373 38760.0 120.502808 4906.0 120.999237 55099.0 121.500809 4877.0 121.509598 4837.0 125.010834 19303.0 125.512169 3412.0 126.008133 30389.0 127.513321 22955.0 128.013824 3490.0 128.023422 6041.0 128.510895 38348.0 129.021378 11267.0 129.516861 15242.0 130.005142 4447.0 130.50589 3874.0 130.515198 32771.0 134.919495 18975.0 137.028442 10717.0 138.027664 15367.0 138.040955 435939.0 138.529755 2717.0 149.534317 3267.0 152.930069 4405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125339 PEPMASS=555.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(3-{[2-(2,4-dichlorophenoxy)acetyloxy]methyl}-4-methoxyphenyl)-1,2,3,4-tetra hydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COC(=O)COc1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O6/c1-36-23-8-6-15(10-16(23)13-38-25(33)14-37-24-9-7-17(29)11-20(24)30)26-27-19(12-22(32-26)28(34)35)18-4-2-3-5-21(18)31-27/h2-11,22,26,31-32H,12-14H2,1H3,(H,34,35) INCHIAUX=NTIRYLIJAGGLLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125339 SCANS=22903 66.580566 3068.0 70.560318 3011.0 73.942657 3866.0 74.023857 5797.0 76.456383 3669.0 79.054062 4462.0 90.959801 2963.0 91.054329 16876.0 92.363487 4179.0 95.048973 19145.0 103.05452 4318.0 104.273148 3306.0 106.064957 17250.0 115.054108 13593.0 117.057167 8389.0 117.069412 4808.0 117.07869 3485.0 118.06501 20835.0 119.049202 3784.0 121.064423 4674.0 129.070419 4114.0 130.064957 77522.0 131.072586 5476.0 132.080536 6254.0 133.064621 4637.0 134.07254 18253.0 135.080414 6072.0 136.075958 5230.0 142.065277 13464.0 144.080841 65042.0 145.05159 15199.0 145.064545 4703.0 146.060226 33121.0 148.075439 17312.0 154.065033 5224.0 155.072403 5001.0 157.945114 4442.0 159.091599 5833.0 160.075607 45866.0 162.09111 4054.0 164.070099 4812.0 167.072449 5031.0 169.060822 6572.0 169.075851 102246.0 174.054504 13308.0 174.073608 2904.0 174.091019 29121.0 180.080612 8281.0 188.070221 8349.0 192.065125 22716.0 202.077255 3389.0 204.080734 263880.0 205.087601 19116.0 215.082611 5361.0 216.081482 4626.0 217.088303 413154.0 218.096176 271279.0 219.104202 81822.0 220.112335 5733.0 228.079514 6054.0 229.088303 17773.0 230.096207 445779.0 231.103943 489587.0 232.075302 373579.0 232.111603 136925.0 233.083725 26861.0 233.119705 4916.0 234.092941 4941.0 234.100952 5072.0 234.127304 56232.0 242.096832 24987.0 243.104095 54609.0 244.112198 19958.0 246.090927 97312.0 247.098785 571721.0 248.106934 79015.0 250.084946 6098.0 250.121841 4480.0 257.108185 5427.0 259.097656 6211.0 260.106049 60886.0 260.131653 4799.0 261.114868 26561.0 262.122345 1059144.0 263.092224 4731.0 263.127625 13574.0 264.101349 48428.0 274.122467 92609.0 278.117004 74691.0 289.133331 80646.0 290.116547 6244.0 291.148651 155196.0 306.111786 7411.0 335.138367 479363.0 353.033478 5195.0 353.14859 13799.0 368.043091 15701.0 426.050201 13591.0 468.074951 20043.0 481.085083 31865.0 482.091492 172984.0 555.108521 129227.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125340 PEPMASS=553.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(3-{[2-(2,4-dichlorophenoxy)acetyloxy]methyl}-4-methoxyphenyl)-1,2,3,4-tetra hydrobeta-carboline-3-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COC(=O)COc1ccc(Cl)cc1Cl INCHI=InChI=1S/C28H24Cl2N2O6/c1-36-23-8-6-15(10-16(23)13-38-25(33)14-37-24-9-7-17(29)11-20(24)30)26-27-19(12-22(32-26)28(34)35)18-4-2-3-5-21(18)31-27/h2-11,22,26,31-32H,12-14H2,1H3,(H,34,35) INCHIAUX=NTIRYLIJAGGLLT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125340 SCANS=22904 72.008873 32626.0 73.950592 3266.0 73.954964 3041.0 92.050529 3789.0 102.443069 2673.0 116.050636 213113.0 124.980087 36119.0 160.956757 1015435.0 200.951752 46518.0 208.875305 6900.0 218.961975 44249.0 246.091415 3483.0 273.102631 3860.0 289.134491 3422.0 307.144104 4797.0 351.134399 4763.0 391.129883 4475.0 424.035583 15238.0 429.157684 3007.0 533.02179 3094.0 553.092834 29419.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125341 PEPMASS=357.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(diphenylmethyl)-5-bromo-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(Br)cn1C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C17H13BrN2O2/c18-14-11-20(17(22)19-16(14)21)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H,(H,19,21,22) INCHIAUX=LQZKEZYPIVMPOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125341 SCANS=22905 65.262604 2836.0 66.748093 3881.0 90.24897 2717.0 115.053917 2929.0 123.274368 2539.0 128.06131 6468.0 141.069778 12499.0 152.061844 431308.0 165.069641 457292.0 166.077515 168658.0 166.093643 3887.0 167.085312 2994711.0 169.064056 21284.0 303.373688 2753.0 337.316376 2708.0 357.074402 21424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125342 PEPMASS=355.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-(diphenylmethyl)-5-bromo-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(Br)cn1C(c1ccccc1)c1ccccc1 INCHI=InChI=1S/C17H13BrN2O2/c18-14-11-20(17(22)19-16(14)21)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11,15H,(H,19,21,22) INCHIAUX=LQZKEZYPIVMPOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125342 SCANS=22906 65.041634 2138.0 66.754799 2041.0 67.242363 2214.0 68.995468 5412.0 75.309929 2226.0 78.918503 14058.0 83.419052 2623.0 84.950974 2340.0 108.693176 2190.0 118.678833 2394.0 149.840134 2403.0 158.088806 2508.0 244.154388 2404.0 266.987518 5557.0 355.016022 87403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125343 PEPMASS=366.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(2,5-diphenyl(1,3-oxazol-4-yl))-5-chloro-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(Cl)cn1-c1nc(-c2ccccc2)oc1-c1ccccc1 INCHI=InChI=1S/C19H12ClN3O3/c20-14-11-23(19(25)22-17(14)24)16-15(12-7-3-1-4-8-12)26-18(21-16)13-9-5-2-6-10-13/h1-11H,(H,22,24,25) INCHIAUX=BYDUFWXHOLLNJZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125343 SCANS=22907 50.015881 5206.0 51.02354 13689.0 53.039131 104586.0 63.915359 2748.0 66.739189 2642.0 70.10614 2889.0 73.947906 2801.0 77.03907 16820.0 81.033913 11854.0 82.395821 3311.0 88.978912 6082.0 91.054329 11316.0 95.049347 49022.0 102.04644 47344.0 102.958153 134286.0 104.049683 6063.0 104.276863 4239.0 105.033531 1423099.0 116.049789 12155.0 117.057648 6059.0 118.434921 3473.0 121.877312 3011.0 128.049408 50647.0 129.03363 6893.0 131.049286 4657.0 131.313019 3158.0 132.04422 29943.0 134.06015 5699.0 137.015259 449390.0 144.044617 16099.0 146.059967 210437.0 146.995316 57107.0 149.015366 14302.0 149.689407 3258.0 150.011963 3584.0 150.979355 3302.0 156.044312 34368.0 162.05481 28713.0 164.026169 209248.0 165.010193 291911.0 178.041809 18530.0 184.038605 4408.0 185.047104 4041.0 192.020981 1262376.0 212.837891 3545.0 220.015854 147694.0 233.940643 2894.0 235.026672 466963.0 263.021393 92744.0 263.051453 5779.0 281.032043 769238.0 304.04776 54664.0 366.063507 393488.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125344 PEPMASS=628.322 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=actinomycin D CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2oc3c(C)ccc(C(O)=NC4C(O)=NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(O)=NC2C(O)=NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O INCHI=InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79) INCHIAUX=RJURFGZVJUQBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125344 SCANS=22908 87.099831 7619.0 98.059624 28062.0 98.096367 32045.0 100.039307 270364.0 100.075363 9419.0 101.042938 3715.0 108.080513 4185.0 110.09671 4784.0 112.111671 17964.0 113.071274 3652.0 114.055351 4472.0 114.091293 125485.0 124.112022 98576.0 125.107407 5330.0 126.054787 6634.0 126.091209 26549.0 132.101791 615214.0 133.10498 9296.0 139.086227 17766.0 139.723495 3336.0 141.102402 5987.0 142.085953 38145.0 142.12233 23513.0 151.123947 4595.0 153.101944 19308.0 154.086456 36386.0 157.133194 17905.0 167.116745 5858.0 169.09697 118260.0 169.133026 61750.0 170.117554 7152.0 180.592606 3637.0 183.111633 5821.0 185.128357 41492.0 187.10759 111548.0 188.110168 3955.0 195.112457 5112.0 197.128326 70079.0 198.129333 4182.0 203.138779 520816.0 204.142151 21331.0 212.003174 4485.0 213.124405 4814.0 267.076508 17980.0 268.165436 91707.0 282.180603 121841.0 283.182129 5533.0 286.17569 14901.0 293.054779 59477.0 294.089386 4312.0 295.070831 5592.0 300.191162 1037997.0 301.194885 63715.0 305.084167 4303.0 309.07309 18339.0 310.081482 18103.0 311.064453 4350.0 313.080719 4637.0 320.101807 32998.0 322.082397 61483.0 328.093658 7520.0 329.076355 9099.0 332.101074 7161.0 333.074127 16886.0 334.081482 15970.0 335.089874 4844.0 336.098114 8004.0 338.206116 5237.0 339.085602 6568.0 340.091461 9681.0 348.097198 370229.0 349.103394 50968.0 350.111542 35953.0 351.105988 5248.0 352.093445 4224.0 357.096222 26019.0 358.104309 19529.0 360.13385 16756.0 362.109131 4910.0 366.107788 245133.0 367.111145 16113.0 371.113586 28927.0 371.225037 8033.0 372.120575 103290.0 373.122437 8294.0 376.094666 19591.0 377.123016 6880.0 378.108643 6021.0 381.250153 35648.0 382.250183 4067.0 385.12793 9472.0 386.135742 18725.0 387.145233 125457.0 388.147095 5385.0 393.114716 7913.0 394.102814 645939.0 395.105225 51082.0 399.259369 185151.0 400.259583 21203.0 401.156158 6006.0 403.137421 26792.0 404.113495 24654.0 405.115784 27581.0 421.149109 8554.0 429.197449 44192.0 429.694916 5165.0 431.134125 125362.0 432.141235 8760.0 447.163147 6378.0 449.145294 23832.0 459.129242 316643.0 460.132629 28752.0 464.723663 6182.0 468.279236 20617.0 477.142761 31156.0 478.7276 16925.0 513.242981 16857.0 516.261597 4502.0 522.24353 30551.0 522.744141 6206.0 527.257446 4644.0 530.187927 30701.0 530.270325 13580.0 548.771118 4976.0 557.781799 6015.0 558.197571 192979.0 558.279968 7393.0 559.201538 21714.0 562.769958 6405.0 564.789978 64110.0 565.288513 19776.0 565.79071 4593.0 571.776917 18499.0 576.207397 7320.0 578.78656 77903.0 579.287292 32095.0 579.791321 8285.0 614.318298 32450.0 614.824219 5397.0 617.97113 4148.0 628.319153 17217.0 628.820618 6803.0 654.897034 4341.0 657.264221 46939.0 658.269531 7219.0 675.272766 7165.0 744.295898 8766.0 829.385132 33785.0 830.372437 5942.0 843.360352 4928.0 857.381226 212162.0 858.386658 45133.0 928.453369 34569.0 956.450684 101401.0 957.448547 23035.0 1158.561279 13997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125345 PEPMASS=1255.64 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=actinomycin D CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2oc3c(C)ccc(C(O)=NC4C(O)=NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(O)=NC2C(O)=NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O INCHI=InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79) INCHIAUX=RJURFGZVJUQBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125345 SCANS=22909 91.136261 7894.0 96.080673 10779.0 98.060097 28000.0 98.096321 32427.0 100.039268 332692.0 104.268753 8194.0 106.416496 8312.0 110.096367 17882.0 112.11174 48472.0 114.091278 136338.0 124.112022 190192.0 125.1073 12531.0 126.091179 54504.0 132.101776 630489.0 139.086441 33849.0 142.086182 33261.0 142.12207 32123.0 151.085678 9208.0 153.10202 43082.0 154.085938 46911.0 157.132584 11758.0 161.699036 8510.0 169.096954 47584.0 169.133072 19262.0 183.471069 7586.0 185.128082 18662.0 187.107941 30384.0 195.113327 29320.0 197.128067 16444.0 203.138977 365349.0 209.812973 7513.0 213.122406 9402.0 267.075623 57876.0 268.1651 58222.0 278.094482 14011.0 282.180908 190382.0 285.087433 40332.0 293.055023 212838.0 293.088593 13004.0 294.088196 12847.0 295.070374 12731.0 300.191162 673647.0 304.108673 10858.0 305.080475 46174.0 309.07428 19622.0 310.082184 44745.0 311.067291 38587.0 320.102386 210282.0 322.080719 80018.0 322.119049 11533.0 329.075745 71559.0 329.115906 9285.0 332.10199 35844.0 333.071472 59910.0 334.081909 57454.0 334.120117 8405.0 335.090698 35782.0 336.098663 33014.0 337.111023 11955.0 338.078461 14127.0 339.086975 14551.0 340.093292 53945.0 345.107452 12112.0 348.097168 1342162.0 349.10968 59974.0 350.11319 117329.0 351.092987 9417.0 352.091827 11288.0 353.103943 12061.0 354.109711 8550.0 357.095795 85172.0 358.105133 43218.0 359.107758 26288.0 359.149963 40453.0 360.130676 49326.0 366.107788 610518.0 370.115997 12811.0 371.11438 107731.0 372.12149 310329.0 376.099304 55910.0 377.123871 10863.0 378.108185 12146.0 381.253723 10049.0 385.129852 40592.0 386.13913 59386.0 387.145386 274165.0 393.117828 11301.0 394.102753 1513418.0 399.259827 372070.0 401.160217 32438.0 403.138519 67769.0 404.112274 37199.0 405.117676 30580.0 429.154938 11039.0 431.134583 169552.0 432.147247 11381.0 447.16922 32038.0 449.145538 18968.0 459.129242 527589.0 465.17746 15605.0 477.141937 37134.0 530.201782 42097.0 558.197998 353428.0 576.213196 31769.0 655.246948 13032.0 657.266052 68988.0 675.276001 13865.0 744.306702 11055.0 758.305725 18231.0 774.347046 9878.0 829.388245 41388.0 857.382385 1474032.0 875.389893 44788.0 928.448303 101549.0 956.450928 658356.0 974.463074 38873.0 1023.984863 8641.0 1124.544067 12779.0 1142.575073 19771.0 1156.571533 10783.0 1227.636597 127511.0 1255.633545 934050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125346 PEPMASS=1253.62 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=actinomycin D CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2oc3c(C)ccc(C(O)=NC4C(O)=NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(O)=NC2C(O)=NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O INCHI=InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79) INCHIAUX=RJURFGZVJUQBHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125346 SCANS=22910 100.040268 7582.0 104.289597 8881.0 124.028107 10395.0 126.056343 7419.0 130.08728 62402.0 139.051224 45311.0 149.576172 6009.0 164.072128 10648.0 167.046555 28337.0 167.082748 14671.0 168.090302 11380.0 181.097229 14730.0 183.11438 9073.0 193.09903 7160.0 195.077438 29023.0 195.113678 75928.0 209.872055 14439.0 237.067169 16684.0 239.082275 40101.0 250.075043 9632.0 254.664322 6405.0 264.078339 11661.0 278.06781 7101.0 279.113068 13439.0 280.166565 75989.0 292.108459 13913.0 293.081848 10806.0 294.089081 10054.0 304.074677 10961.0 304.111816 11133.0 305.088501 7315.0 306.091003 9321.0 318.083984 11096.0 319.087433 7758.0 320.103973 85482.0 321.111664 69643.0 322.118835 38163.0 332.102448 11357.0 332.160553 13434.0 334.120392 27280.0 335.129059 10946.0 336.095367 10844.0 337.093445 10003.0 345.100647 15871.0 346.107697 39227.0 347.114594 166880.0 348.136383 12762.0 352.093689 31087.0 358.116364 6969.0 361.226318 9478.0 364.117523 13434.0 365.124725 33361.0 370.111206 9137.0 375.107269 9214.0 375.166962 14048.0 379.235138 11367.0 385.127655 14962.0 387.145386 53672.0 403.140137 9790.0 404.145264 11862.0 405.15744 35674.0 423.224213 66915.0 431.133484 8735.0 465.878632 8408.0 486.216248 8186.0 488.194 13780.0 506.261047 130015.0 572.25415 42140.0 612.994995 8885.0 698.292236 114135.0 746.353638 322264.0 785.40625 8548.0 811.371765 7598.0 812.360413 28319.0 828.38269 99715.0 829.389709 638355.0 1122.514648 93948.0 1124.543579 8287.0 1140.550781 11475.0 1210.584229 27873.0 1224.586426 67718.0 1236.591309 10710.0 1253.62085 805494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125347 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(O)cc2c1C(=O)O INCHI=InChI=1S/C10H9NO3/c1-5-9(10(13)14)7-4-6(12)2-3-8(7)11-5/h2-4,11-12H,1H3,(H,13,14) INCHIAUX=FHSZQYNWIIHBAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125347 SCANS=22911 61.011108 53991.0 62.018909 3115.0 70.958321 10446.0 71.929939 3634.0 72.937317 6172.0 79.054497 33955.0 79.067711 2480.0 80.044449 2849.0 80.049744 3641.0 88.228104 2582.0 91.05439 13742.0 93.070229 16005.0 103.054138 62780.0 104.319206 3432.0 106.064911 39651.0 107.049103 11000.0 117.057114 4583.0 118.065041 49788.0 119.049149 4490.0 120.080727 554062.0 120.940117 10974.0 121.064613 25100.0 130.064957 52477.0 131.049362 35129.0 131.072723 23808.0 133.052155 857934.0 134.059982 28888.0 146.059982 270832.0 146.073334 5081.0 147.067581 42704.0 148.075623 3036117.0 148.544006 3605.0 150.055557 3395.0 150.950958 69384.0 153.084946 3606.0 158.071259 20633.0 161.046539 3226.0 168.961395 14895.0 174.054886 1634544.0 183.644165 2698.0 192.065277 782005.0 193.19809 3080.0 290.011169 2538.0 361.767303 2850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125348 PEPMASS=190.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(O)cc2c1C(=O)O INCHI=InChI=1S/C10H9NO3/c1-5-9(10(13)14)7-4-6(12)2-3-8(7)11-5/h2-4,11-12H,1H3,(H,13,14) INCHIAUX=FHSZQYNWIIHBAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125348 SCANS=22912 53.40062 2176.0 55.8363 2015.0 60.68158 2334.0 69.295776 2219.0 80.092819 2158.0 82.423508 2135.0 87.432457 2207.0 90.948914 2044.0 92.404633 2732.0 98.682533 2544.0 100.98867 2069.0 101.951973 12417.0 102.923523 9740.0 103.042801 3639.0 118.066406 62623.0 131.037827 429958.0 136.255859 3314.0 143.865234 10671.0 145.053452 128174.0 145.89949 2706.0 145.941345 5136.0 146.061325 1360764.0 159.860352 12255.0 160.041183 3216.0 161.893936 3989.0 185.45636 2753.0 190.051193 199686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125349 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1[nH]c2ccc(O)cc2c1C(=O)O INCHI=InChI=1S/C10H9NO3/c1-5-9(10(13)14)7-4-6(12)2-3-8(7)11-5/h2-4,11-12H,1H3,(H,13,14) INCHIAUX=FHSZQYNWIIHBAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125349 SCANS=22913 60.416771 2271.0 62.293362 2266.0 67.403343 1961.0 71.731453 2174.0 72.081108 12507.0 74.798401 2126.0 89.939934 2752.0 91.054337 18885.0 105.267502 1916.0 109.423973 2357.0 117.05719 11307.0 118.06517 56310.0 119.049202 12242.0 128.04924 2963.0 129.139252 3328.0 130.966171 4849.0 132.08078 3994.0 132.656906 2358.0 143.187073 2318.0 146.059998 222880.0 148.97702 14106.0 158.038803 2992.0 174.054962 1084043.0 174.128357 18554.0 186.275513 2408.0 228.053162 2340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125350 PEPMASS=601.928 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclosporin A CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125350 SCANS=22914 83.085983 34353.0 84.081017 118563.0 86.060219 38536.0 86.09671 825762.0 91.054382 21310.0 94.065308 10272.0 95.08564 9646.0 96.080963 76086.0 97.101349 20135.0 98.096771 48334.0 99.091957 21476.0 100.039413 1209286.0 100.075844 131753.0 100.112167 4484498.0 101.042664 10834.0 101.083427 6724.0 101.115356 93268.0 102.091476 6227.0 107.085564 163091.0 108.080841 24341.0 108.088547 5263.0 109.088448 35840.0 109.101196 114721.0 110.060257 7444.0 110.096649 35283.0 111.067963 9399.0 111.091667 5957.0 112.075668 8309.0 112.112129 20926.0 113.070877 7947.0 114.054413 6160.0 114.091408 438872.0 115.086563 72833.0 115.094833 9683.0 122.096512 6760.0 123.104103 21220.0 124.075996 8916.0 124.111717 7631.0 125.071678 6848.0 125.0961 209698.0 126.054977 51020.0 126.127937 20623.0 127.086723 48849.0 128.10701 1268754.0 129.101501 11005.0 129.110779 35654.0 135.080292 18717.0 136.112045 161001.0 138.054596 47495.0 138.127823 307145.0 139.062744 6559.0 139.086548 27815.0 139.097824 5257.0 140.070847 52972.0 140.130554 4909.0 140.143341 9154.0 141.102203 8928.0 142.086334 242947.0 143.081375 81720.0 144.101974 6221.0 146.117569 11145.0 150.128479 5535.0 152.070602 30035.0 152.107452 6378.0 153.102463 25037.0 153.138 6054.0 154.086121 30442.0 154.123077 28613.0 155.118774 9281.0 155.153671 9534.0 156.102051 657106.0 156.138367 1871604.0 156.618225 4973.0 157.096924 381986.0 157.142685 59014.0 158.100632 8413.0 166.12265 308835.0 166.158279 6312.0 167.094223 26506.0 167.127014 7023.0 168.101624 65562.0 169.106247 5459.0 169.133606 46262.0 170.117889 69892.0 171.149185 435187.0 172.151077 15969.0 181.10997 8549.0 181.134323 6556.0 181.170441 5903.0 182.117569 205911.0 183.120621 7894.0 183.148834 6601.0 184.133362 123994.0 185.093658 8006.0 185.128479 26610.0 185.164368 9956.0 185.380005 4976.0 189.218079 5590.0 193.134308 8153.0 194.117462 229745.0 195.12088 6239.0 199.10881 25199.0 199.144165 828156.0 199.17981 41530.0 200.146805 32311.0 206.907104 4591.0 207.801956 26728.0 209.164764 42511.0 210.148773 179555.0 212.128143 424567.0 213.128235 21406.0 213.158676 9242.0 223.180527 20181.0 224.164444 722513.0 225.167908 38348.0 226.179993 31098.0 227.139221 9576.0 227.175262 60684.0 237.194244 6923.0 239.175323 21896.0 241.190857 593998.0 242.194534 31175.0 243.206726 7581.0 251.174728 27855.0 252.180283 4435.0 252.20694 40039.0 253.153168 44186.0 255.206665 85387.0 256.164764 8536.0 265.192657 6920.0 265.22699 7664.0 267.170074 21112.0 269.18576 457505.0 270.181122 257069.0 271.18396 8574.0 283.202301 6268.0 284.162109 9986.0 284.196686 287277.0 285.199249 11859.0 297.217072 36867.0 298.212097 272947.0 301.223175 4891.0 312.228088 33140.0 322.211792 11765.0 323.232574 106653.0 326.243408 49864.0 338.207703 7047.0 340.221527 62091.0 340.26123 29810.0 341.218628 21270.0 347.248688 74804.0 347.747528 56953.0 350.21048 6534.0 352.243683 4998.0 354.275024 95441.0 364.258728 19467.0 368.29007 105750.0 375.481049 4988.0 382.767059 6915.0 383.265533 88457.0 392.292725 10943.0 397.28064 282033.0 398.283295 20962.0 403.790955 21626.0 410.297791 7725.0 411.295776 178573.0 411.798706 23892.0 425.311829 284833.0 426.314026 26707.0 435.295502 23529.0 439.32666 25563.0 449.312683 11416.0 452.319214 5267.0 453.822937 23961.0 454.306152 9721.0 467.320435 8080.0 467.838898 152316.0 468.326843 25890.0 481.836487 260547.0 482.333618 69194.0 486.825653 18680.0 496.346893 29227.0 503.354828 11475.0 510.364685 246966.0 511.36377 20185.0 524.380554 138092.0 525.38031 9501.0 538.390564 60593.0 539.391724 8783.0 545.385193 274548.0 545.801392 7642.0 545.886841 118285.0 548.379822 24907.0 550.375427 29017.0 552.408508 23555.0 562.393555 21937.0 566.388672 10289.0 567.38623 75194.0 568.38208 5066.0 580.40686 9580.0 581.403076 48601.0 598.426147 18460.0 601.928589 71968.0 602.423828 25168.0 609.432373 21497.0 623.450562 70252.0 637.46521 116600.0 638.462708 9839.0 675.47937 66464.0 676.483521 11117.0 679.474182 6385.0 680.476013 7005.0 693.490234 87557.0 694.487305 103854.0 695.486572 9991.0 708.502197 24210.0 711.506287 7349.0 736.535522 70340.0 737.53241 10325.0 750.544312 37084.0 779.538025 37716.0 788.557251 23691.0 802.577698 12015.0 806.576965 14697.0 807.573181 46305.0 808.574707 6422.0 817.550659 8025.0 821.588318 107611.0 822.578125 24956.0 835.565369 91561.0 836.563904 22784.0 845.542053 10082.0 863.631531 33851.0 866.598511 19518.0 878.629272 7479.0 901.645325 7224.0 906.640259 107874.0 907.627075 24947.0 915.651062 8102.0 919.653442 23797.0 920.658936 7015.0 933.672607 9074.0 934.670959 141336.0 935.659424 22962.0 944.653931 7982.0 948.636169 10585.0 1019.695374 5993.0 1028.737915 12133.0 1089.754883 6012.0 1164.230835 5284.0 1232.836304 5259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125351 PEPMASS=1224.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclosporin A CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125351 SCANS=22915 86.096443 77895.0 92.375763 14043.0 95.034103 13634.0 96.080772 13781.0 97.075722 15773.0 98.096367 27562.0 100.039124 79663.0 100.112122 806706.0 108.04158 15111.0 109.049583 16369.0 112.036812 149087.0 114.091393 23624.0 118.650047 15181.0 120.041786 48175.0 121.037148 12296.0 122.021149 62776.0 122.057541 58012.0 122.094414 51116.0 123.052422 47044.0 123.091743 160986.0 124.076591 14381.0 124.112251 12041.0 125.068558 57662.0 126.055267 16266.0 128.106949 246365.0 135.052612 25285.0 137.068542 162892.0 138.127609 13789.0 139.084686 70475.0 139.123276 26833.0 140.032639 12753.0 140.06929 88931.0 142.085434 12399.0 148.073975 15646.0 149.068481 85691.0 150.052612 21098.0 150.089584 51470.0 151.047836 12202.0 151.084167 84975.0 152.069809 63714.0 153.138443 29927.0 155.119171 13414.0 156.101257 112238.0 157.097137 49029.0 162.08815 14626.0 163.084076 28443.0 164.068085 24435.0 164.104523 51531.0 165.064316 40209.0 165.100403 28768.0 166.084381 25851.0 166.145508 20599.0 166.159576 26670.0 167.094376 13924.0 167.116577 26738.0 168.100098 123951.0 171.149017 77674.0 177.100204 104475.0 178.083847 88797.0 179.078918 171856.0 179.115402 80066.0 181.131516 88440.0 182.117508 104484.0 182.152359 19332.0 183.074112 30677.0 189.099319 23399.0 190.083755 21823.0 191.079071 256063.0 191.115173 29015.0 192.135864 18500.0 193.058151 65560.0 193.095169 79781.0 193.131226 218207.0 195.146942 29361.0 196.105392 73711.0 196.171951 11862.0 197.089737 370833.0 199.144135 135805.0 203.115692 17179.0 204.09938 15392.0 205.094788 16336.0 205.129486 23920.0 206.089569 51778.0 206.151672 63570.0 207.073471 47473.0 207.110626 92642.0 207.146835 62967.0 208.105225 71042.0 209.05188 11567.0 209.127716 29205.0 209.165192 24516.0 209.201797 27033.0 210.121262 121855.0 210.148926 203936.0 210.184006 13802.0 213.654449 13357.0 218.126328 30113.0 219.110275 135118.0 219.134445 60975.0 220.105637 83091.0 220.142227 107107.0 220.166504 47895.0 221.126068 424823.0 221.161713 124854.0 222.084854 18757.0 222.121155 82819.0 223.069031 58266.0 223.179245 16535.0 224.163986 127751.0 231.11113 20796.0 231.147278 52546.0 232.105988 23914.0 232.130783 26270.0 233.125595 246738.0 235.141678 135641.0 235.178757 19409.0 236.137085 119593.0 237.084564 19548.0 237.160019 21904.0 238.1521 209324.0 239.13739 105803.0 240.10733 19420.0 246.147293 18352.0 247.1427 21620.0 248.100372 20366.0 248.137024 49581.0 248.171967 15450.0 249.124481 24168.0 249.157898 116092.0 249.190414 34924.0 250.118179 84602.0 250.152191 113068.0 252.168213 149720.0 258.156891 25363.0 259.142181 21703.0 260.136627 29178.0 261.157776 47542.0 262.115448 75976.0 262.152313 84762.0 263.172546 148525.0 264.132874 58843.0 264.167725 734647.0 265.125549 26547.0 266.184174 29588.0 267.167664 56043.0 268.127075 74443.0 273.15802 87583.0 274.152802 69379.0 274.189087 136310.0 275.172485 54336.0 276.131836 79848.0 276.167389 52520.0 277.155182 20463.0 277.187592 129460.0 278.147858 87041.0 278.183899 348883.0 279.140533 81810.0 280.201294 64422.0 281.157898 76393.0 284.197174 15400.0 288.132904 17142.0 288.169495 66954.0 290.147675 97066.0 290.184387 77217.0 292.162781 218395.0 292.198639 1487053.0 293.159973 54542.0 294.18045 15194.0 294.215485 29532.0 302.183929 299171.0 302.222504 14288.0 304.162964 125060.0 304.197815 22310.0 305.158203 84431.0 305.194916 232356.0 307.17453 60813.0 308.229828 151250.0 310.173615 299931.0 315.177582 14841.0 316.163116 25414.0 318.178314 613025.0 319.172363 53426.0 320.157471 43703.0 320.194336 287669.0 320.2323 117087.0 321.153687 15752.0 321.189636 132077.0 323.204681 947285.0 324.189728 95070.0 325.200165 13728.0 330.17691 24624.0 330.215485 23735.0 331.174225 45211.0 332.15799 51191.0 332.194672 65396.0 333.151703 34220.0 333.189453 253509.0 333.22879 20936.0 334.209808 73087.0 335.166504 36773.0 335.204865 152661.0 336.16095 15816.0 337.221741 64704.0 338.205414 123410.0 344.239685 12640.0 345.187195 20224.0 346.210083 387997.0 346.255768 14997.0 347.167236 35257.0 347.206177 230042.0 348.185028 25258.0 348.22525 51101.0 348.263245 66088.0 349.182434 62497.0 349.221802 480864.0 350.172485 61494.0 351.19455 24365.0 351.237061 287414.0 359.204315 87712.0 360.226196 268755.0 361.179688 25835.0 361.225616 96221.0 362.197235 12746.0 362.235107 35551.0 362.244568 30535.0 362.282257 121263.0 363.197113 76314.0 363.239227 342886.0 364.188812 55063.0 365.256836 12454.0 373.172363 19283.0 373.220856 290695.0 375.198303 77334.0 375.237427 63963.0 375.278534 45570.0 376.258545 15605.0 377.252747 3487479.0 378.207184 47371.0 379.268066 166168.0 381.211548 12417.0 387.23764 334533.0 388.263489 84564.0 389.209686 207366.0 389.262207 40663.0 390.272766 48699.0 391.269867 850930.0 392.225128 81882.0 393.28891 16821.0 394.242828 92628.0 399.237427 25984.0 401.25528 30671.0 403.230347 806432.0 404.22467 86234.0 405.245056 106061.0 406.241516 79568.0 407.262146 14362.0 409.240265 26969.0 413.259979 15997.0 415.227295 26977.0 417.243073 271041.0 418.242065 138000.0 419.253113 225360.0 419.299042 768568.0 420.257996 105075.0 421.315308 64963.0 422.271729 65665.0 423.258789 178428.0 430.278717 14081.0 431.259979 84653.0 432.258636 279401.0 433.248901 25821.0 433.315155 185359.0 434.281342 86620.0 436.288452 380606.0 437.274567 48268.0 441.284912 13401.0 444.256134 16890.0 445.279816 254081.0 446.26355 327630.0 447.295715 236742.0 448.291168 1232122.0 449.239929 25964.0 450.30481 640234.0 457.272461 19908.0 458.273682 172012.0 459.297455 116126.0 460.288818 127822.0 461.307953 146537.0 462.313049 297135.0 463.257477 56063.0 464.321503 146546.0 465.301453 20502.0 470.273407 14610.0 471.289429 24171.0 471.333954 17667.0 472.291229 93084.0 474.271637 119250.0 474.344116 19148.0 475.271362 17080.0 476.327362 385052.0 477.279724 71740.0 484.284424 17872.0 486.302643 309040.0 487.328033 107627.0 488.324493 101763.0 489.2724 85554.0 490.33728 2461616.0 491.294128 28062.0 492.351929 57304.0 498.306824 17795.0 500.31723 71676.0 502.305481 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603.384583 216486.0 604.37915 86653.0 605.371948 18213.0 607.373535 133527.0 613.391357 55479.0 615.382812 268022.0 616.377319 26398.0 617.425537 141480.0 618.394409 67769.0 620.410706 315878.0 621.396606 146598.0 627.409119 18579.0 628.400024 18705.0 629.204285 14015.0 629.403503 91801.0 630.3927 75202.0 631.362122 54985.0 631.471741 126345.0 632.407104 22984.0 633.364685 52882.0 641.411865 14406.0 643.414795 90076.0 644.408936 241070.0 645.421753 21152.0 646.425842 1472183.0 648.434509 76944.0 655.418579 22961.0 656.412109 63617.0 657.430054 144198.0 658.419617 77368.0 659.442383 18275.0 660.440918 250670.0 669.460815 27083.0 670.425964 230681.0 671.43512 128552.0 672.405151 290125.0 673.401733 14958.0 674.434937 119017.0 676.469299 124150.0 683.485413 18157.0 684.44104 110080.0 686.434448 195547.0 687.417419 18877.0 688.472534 314077.0 690.49585 17410.0 692.431152 126006.0 697.458435 50807.0 698.441956 29072.0 700.460754 25994.0 701.436401 66984.0 702.505615 92675.0 703.448425 25936.0 705.465515 252959.0 714.450134 152496.0 715.444885 194513.0 716.466858 123647.0 717.461548 139945.0 726.471985 22092.0 728.469421 103445.0 729.468872 77702.0 730.493164 79092.0 731.475159 299412.0 740.490234 29059.0 741.471802 25071.0 742.480957 108803.0 743.47467 29299.0 744.539124 22874.0 745.49115 51650.0 747.513306 117140.0 755.476746 69033.0 756.494324 63447.0 757.479187 92216.0 759.50946 83542.0 768.504028 95145.0 771.508179 52182.0 773.526062 254642.0 782.533142 19576.0 784.524109 72613.0 785.515015 24037.0 787.540894 493272.0 799.518433 112685.0 800.495239 28052.0 801.536011 51367.0 802.519592 50848.0 813.529114 55110.0 815.572876 294550.0 827.530151 23621.0 828.518799 24177.0 830.548523 23905.0 832.564758 154566.0 839.5401 26377.0 842.541199 57610.0 843.567993 14995.0 844.55603 20066.0 855.571655 26107.0 858.574097 138722.0 871.534973 15293.0 872.580322 16890.0 884.557312 62052.0 886.607483 180712.0 895.60083 17707.0 896.585815 54539.0 900.623474 28871.0 912.582764 20943.0 913.582397 15705.0 914.62146 16104.0 924.60968 18252.0 926.614746 25310.0 927.59845 18327.0 928.63562 21574.0 940.611206 16322.0 941.607422 17020.0 957.643738 24492.0 969.629822 20511.0 998.642212 65075.0 1013.706665 52263.0 1026.653687 25508.0 1084.73877 149144.0 1112.742676 278635.0 1196.796875 18288.0 1206.819702 121127.0 1209.813477 54649.0 1213.858765 46926.0 1224.8302 43251208.0 1235.934082 51246.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125352 PEPMASS=1200.83 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cyclosporin A CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125352 SCANS=22916 84.008659 34667.0 84.045197 10556.0 87.056259 50224.0 88.040047 34192.0 97.040688 73950.0 97.065727 6358.0 98.024696 10216.0 99.056328 8597.0 99.925598 15035.0 101.07206 187050.0 110.024467 9158.0 111.056252 28453.0 112.027641 26110.0 112.039917 8372.0 112.076508 9884.0 113.03553 12241.0 113.071991 62805.0 115.08757 150317.0 118.284073 6578.0 118.655891 6498.0 124.039902 32017.0 125.035599 44952.0 125.071602 14117.0 126.043282 9934.0 126.091949 25149.0 127.051033 44179.0 127.08754 14910.0 128.107437 8186.0 129.103256 65993.0 130.087219 10571.0 139.051025 39123.0 141.066742 48815.0 143.118774 214859.0 144.102753 66023.0 152.071152 14657.0 153.067337 12367.0 153.103531 8673.0 154.074844 24609.0 154.08757 11787.0 155.082352 179287.0 157.134293 99718.0 166.087509 13042.0 167.082642 45478.0 167.118317 8709.0 169.09819 30768.0 169.134293 8402.0 172.108887 76127.0 179.118744 10275.0 180.103348 12202.0 181.098114 43734.0 182.104706 47915.0 183.114334 14541.0 186.124542 118794.0 194.881195 7119.0 197.129333 211055.0 197.164703 13378.0 207.149963 28160.0 208.108826 6803.0 208.134125 8483.0 209.092514 39259.0 210.149414 11716.0 213.433136 6820.0 214.156326 14929.0 222.152481 6271.0 223.144424 9673.0 224.166306 7685.0 225.160797 30443.0 228.171738 15214.0 240.170792 9808.0 242.186676 9049.0 256.202362 62817.0 268.166229 11810.0 282.182526 59864.0 284.234283 11095.0 299.208313 14829.0 310.213043 25457.0 508.351593 13320.0 614.303894 7198.0 664.436096 32558.0 737.53186 7467.0 893.619995 348586.0 932.66095 100655.0 963.704712 15554.0 1061.697388 15754.0 1088.745728 3531965.0 1200.832397 110282.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125353 PEPMASS=1246.84 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cyclosporin A CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CCC(C)C(O)C1C(O)=NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(O)=NC(C(C)C)C(=O)N(C)C(CC(C)C)C(O)=NC(C)C(O)=NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C INCHI=InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1 INCHIAUX=PMATZTZNYRCHOR-CGLBZJNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125353 SCANS=22917 92.382896 7756.0 97.04129 6074.0 101.071823 29756.0 104.289833 7453.0 115.088013 13583.0 115.921349 11484.0 129.103287 8156.0 143.119537 30341.0 144.103851 6920.0 155.082947 28405.0 157.134033 10280.0 172.109955 6038.0 186.124756 8441.0 197.129089 28649.0 257.702789 5480.0 282.180389 5544.0 304.418396 5504.0 308.763977 6187.0 387.10968 5799.0 557.525085 5954.0 702.5354 6343.0 893.624451 24590.0 1088.746094 620187.0 1200.833618 14169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125354 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Nebularin (E) CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3cncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 INCHIAUX=MRWXACSTFXYYMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125354 SCANS=22918 55.01833 15336.0 57.033989 41739.0 57.090889 2805.0 61.028912 5706.0 67.029518 4133.0 68.445488 2648.0 69.033867 18741.0 71.013077 12040.0 73.028793 18571.0 74.096573 2924.0 85.028687 19163.0 92.033447 3239.0 94.04007 33588.0 97.02858 4345.0 98.98423 17581.0 103.672508 2734.0 115.038719 6164.0 121.050957 5289744.0 133.04953 16418.0 212.070618 3623.0 234.950623 10328.0 253.093018 150312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125355 PEPMASS=297.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Nebularin (E) CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3cncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 INCHIAUX=MRWXACSTFXYYMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125355 SCANS=22919 50.941441 2475.0 52.16861 2842.0 61.555561 3276.0 66.982773 2591.0 69.259323 2620.0 87.405052 3425.0 92.025513 6120.0 92.375168 3863.0 108.341019 2784.0 119.036423 6037104.0 247.350662 2948.0 251.078766 102589.0 251.10704 5449.0 251.179321 3000.0 297.084595 17355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125356 PEPMASS=287.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Nebularin (E) CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3cncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2 INCHIAUX=MRWXACSTFXYYMV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125356 SCANS=22920 53.18539 1903.0 53.972939 2256.0 55.457211 2193.0 57.116829 1886.0 71.975456 2167.0 82.39341 2733.0 90.258377 2077.0 104.280357 2175.0 119.036568 23133.0 185.390671 2117.0 212.946426 2480.0 230.923691 4101.0 258.916534 2273.0 269.633026 2141.0 287.055206 3953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125357 PEPMASS=269.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=equilin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O INCHI=InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 INCHIAUX=WKRLQDKEXYKHJB-HFTRVMKXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125357 SCANS=22921 55.018311 5848.0 55.054668 4587.0 67.05455 40012.0 69.070396 22859.0 69.716316 2811.0 71.049438 34279.0 75.275101 2873.0 79.054482 48652.0 81.070137 24423.0 85.065018 3018.0 91.048828 3315.0 91.054337 22508.0 93.069901 20978.0 95.085747 23771.0 97.064796 27949.0 103.054367 5107.0 105.069809 60899.0 107.049004 45240.0 107.085587 15289.0 109.10144 3646.0 111.828796 2992.0 115.054367 5205.0 117.069672 5171.0 119.049347 3916.0 119.085854 10367.0 121.064461 20597.0 123.080437 14522.0 128.061371 3219.0 129.069397 12391.0 131.049057 82050.0 131.085312 11880.0 133.064728 358057.0 135.079987 2512.0 136.197815 3268.0 137.096146 11246.0 141.070251 23162.0 143.085388 6187.0 144.056778 7079.0 144.223251 3346.0 145.064713 71467.0 147.080673 6680.0 152.062225 3590.0 153.069672 40738.0 155.085907 36144.0 157.064743 706127.0 159.079758 29666.0 165.069855 71614.0 166.077484 26463.0 167.085434 52954.0 168.093414 13133.0 169.064758 86884.0 169.10083 12308.0 170.073288 32033.0 171.080292 42289.0 173.059464 13668.0 173.096268 6574.0 177.069778 30565.0 178.077698 37759.0 179.08548 19282.0 181.046982 5370.0 181.064697 142110.0 181.101349 78320.0 182.072479 174882.0 183.080414 272628.0 183.116165 24022.0 184.08783 13019.0 185.0961 26608.0 185.386597 3505.0 190.077194 5741.0 191.085419 44698.0 193.101288 137038.0 194.072525 99804.0 194.106827 3504.0 195.080322 249720.0 196.088226 241741.0 197.095154 38081.0 198.104477 4965.0 199.111786 27728.0 205.103149 5111.0 207.080139 20894.0 208.087708 31770.0 209.096024 381264.0 210.103271 33041.0 211.111603 853374.0 212.119247 27060.0 213.091095 5562.0 221.095718 43276.0 222.103775 72300.0 223.111633 43905.0 225.127106 15759.0 233.132202 6339.0 234.104019 4151.0 236.119965 43118.0 249.127609 12783.0 251.142731 744825.0 269.153259 1467919.0 284.945251 2838.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125358 PEPMASS=251.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=equilin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O INCHI=InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1 INCHIAUX=WKRLQDKEXYKHJB-HFTRVMKXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125358 SCANS=22922 50.907169 2029.0 55.05481 3192.0 64.70005 2237.0 67.05468 3359.0 69.07016 15419.0 79.054482 2939.0 81.069931 4687.0 82.391083 2209.0 84.960091 2698.0 91.054108 3829.0 93.070343 2543.0 98.984734 18078.0 104.280609 2356.0 105.069633 5571.0 107.049118 5598.0 107.085449 4131.0 133.065308 4532.0 141.371124 2544.0 145.064453 4984.0 153.069809 10969.0 155.085114 3331.0 157.064804 149897.0 165.069611 14393.0 166.077835 13387.0 167.085373 37793.0 171.080505 9969.0 177.070328 18272.0 179.085083 4811.0 180.092834 2731.0 181.064789 48724.0 181.101425 35047.0 182.073029 19867.0 183.080292 45406.0 191.085098 35214.0 193.10051 3852.0 194.072556 99878.0 195.080383 180213.0 196.08812 55353.0 197.096298 19199.0 205.101151 11366.0 206.110992 2687.0 207.080811 41905.0 208.088242 37684.0 209.096039 228559.0 209.94429 3869.0 210.103241 36335.0 221.095993 76711.0 221.133392 3433.0 222.103836 151007.0 223.111328 48642.0 223.149811 3908.0 226.264847 3264.0 227.953751 2896.0 233.131638 4926.0 234.103485 5492.0 235.111191 9398.0 236.119415 57136.0 249.127167 23476.0 251.142776 1079933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125359 PEPMASS=390.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-acetyl-2-methoxyphenyl 2-(1,3-dioxobenzo[c]azolin-2-yl)propanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C20H17NO6/c1-11(21-18(23)14-6-4-5-7-15(14)19(21)24)20(25)27-16-9-8-13(12(2)22)10-17(16)26-3/h4-11H,1-3H3 INCHIAUX=ZBTNOACUEZNVOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125359 SCANS=22923 54.600079 2151.0 64.561127 2374.0 92.375839 3929.0 104.282593 2793.0 128.160629 2308.0 131.653656 2138.0 139.600067 2287.0 177.678665 2855.0 213.426941 2876.0 216.645294 3134.0 289.039185 2451.0 390.094147 869830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125360 PEPMASS=368.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-acetyl-2-methoxyphenyl 2-(1,3-dioxobenzo[c]azolin-2-yl)propanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(C)=O)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O INCHI=InChI=1S/C20H17NO6/c1-11(21-18(23)14-6-4-5-7-15(14)19(21)24)20(25)27-16-9-8-13(12(2)22)10-17(16)26-3/h4-11H,1-3H3 INCHIAUX=ZBTNOACUEZNVOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125360 SCANS=22924 52.855598 2583.0 52.891109 2316.0 56.626759 2647.0 75.449333 2805.0 82.401741 3518.0 85.513351 3175.0 91.054192 5277.0 91.143997 3111.0 103.053932 10125.0 104.288422 2700.0 105.032967 3505.0 122.106194 3315.0 129.033356 148748.0 130.028641 169750.0 130.03978 5740.0 133.028442 28208.0 146.059723 11904.0 147.043915 690143.0 148.038757 20218.0 157.978851 3479.0 161.180771 3065.0 167.070511 14970.0 174.054855 1945707.0 188.068863 3689.0 196.036743 2764.0 202.051178 3455.0 211.22374 3145.0 236.907639 2444.0 240.935287 3146.0 252.68541 2368.0 261.77832 2780.0 368.118347 3141.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125361 PEPMASS=384.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-hydroxy-8-[(3-methylpiperidyl)methyl]-4-phenylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)C1 INCHI=InChI=1S/C22H22ClNO3/c1-14-6-5-9-24(12-14)13-18-21(26)19(23)10-17-16(11-20(25)27-22(17)18)15-7-3-2-4-8-15/h2-4,7-8,10-11,14,26H,5-6,9,12-13H2,1H3 INCHIAUX=PQSVFDYNLVQGFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125361 SCANS=22925 55.01836 45337.0 55.054771 12418.0 55.618271 3189.0 56.050091 17523.0 76.684761 2739.0 79.930313 2636.0 92.681183 3158.0 95.081711 2991.0 98.096474 77811.0 99.007233 3441.0 100.112099 719702.0 104.270668 3732.0 105.033478 39378.0 106.617058 3830.0 136.194687 4221.0 141.070053 6749.0 153.070648 4007.0 160.169067 2970.0 165.069733 195495.0 166.077408 75331.0 167.049347 3877.0 168.056549 5109.0 175.03035 6505.0 176.061508 5032.0 178.078156 3738.0 181.064682 16498.0 182.983841 3280.0 193.064392 134768.0 194.072464 206470.0 200.994781 13573.0 201.046722 22632.0 203.025543 19883.0 205.064651 4385.0 207.043167 4646.0 211.031616 3972.0 215.02533 6151.0 217.368744 3020.0 221.059891 46199.0 222.067032 50973.0 229.041443 166275.0 231.020416 635719.0 239.025528 42716.0 243.018692 3929.0 249.054672 13130.0 250.060013 4224.0 257.035919 567127.0 270.00473 3009.0 277.993378 3700.0 285.030762 1421048.0 326.056885 7504.0 384.135223 2105869.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125362 PEPMASS=382.122 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-chloro-7-hydroxy-8-[(3-methylpiperidyl)methyl]-4-phenylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)C1 INCHI=InChI=1S/C22H22ClNO3/c1-14-6-5-9-24(12-14)13-18-21(26)19(23)10-17-16(11-20(25)27-22(17)18)15-7-3-2-4-8-15/h2-4,7-8,10-11,14,26H,5-6,9,12-13H2,1H3 INCHIAUX=PQSVFDYNLVQGFA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125362 SCANS=22926 57.86142 2363.0 65.773697 2406.0 81.643112 2294.0 92.375229 3071.0 104.284027 2925.0 130.974609 2239.0 154.299484 2318.0 154.773697 2442.0 175.635193 2616.0 177.129288 2410.0 249.055771 168692.0 255.0224 13304.0 277.680389 2474.0 283.988525 3457.0 284.024475 113819.0 285.032959 19113.0 316.01416 267259.0 357.893585 2673.0 382.121521 860494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125363 PEPMASS=167.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanylglycol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)CO)ccc1O INCHI=InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3 INCHIAUX=FBWPWWWZWKPJFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125363 SCANS=22927 51.023701 45810.0 51.128922 11818.0 53.039341 518176.0 55.0186 16342.0 62.511631 10693.0 65.039337 66557.0 65.496231 11528.0 66.723053 13365.0 68.997917 18175.0 77.039268 23648.0 78.047188 15771.0 79.054932 3805199.0 81.034142 51421.0 83.314529 13593.0 84.930641 15353.0 84.960197 43255.0 87.561409 11447.0 89.039223 24013.0 91.054848 222420.0 93.034233 23234.0 93.070282 18037.0 95.049782 252028.0 105.045067 49001.0 106.042023 22779.0 107.049599 3133504.0 109.028847 17197.0 111.044746 85185.0 121.065063 1009372.0 123.044243 21151.0 124.052032 100911.0 125.060127 116728.0 134.036331 82814.0 135.044189 1792530.0 137.059998 97371.0 149.023041 18942.0 149.059769 576559.0 153.054916 14047.0 157.929459 11421.0 164.428757 11984.0 165.00621 11202.0 167.055344 19524.0 167.070435 244610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125364 PEPMASS=207.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanylglycol CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)CO)ccc1O INCHI=InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3 INCHIAUX=FBWPWWWZWKPJFL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125364 SCANS=22928 52.280788 7042.0 68.344482 6776.0 77.25898 8282.0 126.462784 7334.0 207.062927 105573.0 222.149902 7835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125365 PEPMASS=363.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-5-oxo-4H-6,7,8-trihydr ochromene-3-carbonitrile CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc2c1OCO2 INCHI=InChI=1S/C18H16N2O5/c1-22-13-5-9(6-14-17(13)24-8-23-14)15-10(7-19)18(20)25-12-4-2-3-11(21)16(12)15/h5-6,15H,2-4,8,20H2,1H3 INCHIAUX=VUVRJTZUWRRVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125365 SCANS=22929 60.916531 2169.0 65.622414 1963.0 85.932617 2326.0 135.471863 2282.0 136.107056 2082.0 158.963043 2487.0 161.57431 2339.0 167.268585 2310.0 206.984589 2330.0 363.094574 251070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125366 PEPMASS=339.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-5-oxo-4H-6,7,8-trihydr ochromene-3-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc2c1OCO2 INCHI=InChI=1S/C18H16N2O5/c1-22-13-5-9(6-14-17(13)24-8-23-14)15-10(7-19)18(20)25-12-4-2-3-11(21)16(12)15/h5-6,15H,2-4,8,20H2,1H3 INCHIAUX=VUVRJTZUWRRVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125366 SCANS=22930 51.195129 2240.0 58.042992 2116.0 65.014137 708489.0 66.759819 2173.0 70.414993 2223.0 82.420097 3491.0 124.078743 2306.0 170.068787 2510.0 206.820969 2327.0 209.147202 3334.0 209.165833 4510.0 288.129761 2986.0 324.92804 2859.0 339.090027 5708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125367 PEPMASS=341.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-4-(7-methoxy(2H-benzo[3,4-d]1,3-dioxolan-5-yl))-5-oxo-4H-6,7,8-trihydr ochromene-3-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc2c1OCO2 INCHI=InChI=1S/C18H16N2O5/c1-22-13-5-9(6-14-17(13)24-8-23-14)15-10(7-19)18(20)25-12-4-2-3-11(21)16(12)15/h5-6,15H,2-4,8,20H2,1H3 INCHIAUX=VUVRJTZUWRRVRL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125367 SCANS=22931 55.01828 17936.0 59.614391 2387.0 60.315498 2509.0 65.039032 2619.0 68.016441 2320.0 75.630562 2719.0 84.959663 5723.0 91.054413 5626.0 92.049309 13125.0 92.382301 2739.0 95.049316 5204.0 104.049217 16059.0 116.049271 17367.0 119.060272 55365.0 120.044167 48582.0 130.028854 19612.0 133.039612 31260.0 133.075897 4967.0 134.059845 10514.0 144.044281 31247.0 146.060181 6411.0 147.05513 409065.0 151.039383 12641.0 153.054382 2934.0 161.034485 14991.0 161.071136 22932.0 162.054871 3600.0 171.055283 4966.0 172.039139 4046.0 178.06485 2730.0 184.074875 2350.0 187.767197 2819.0 189.065674 1420653.0 199.073685 3898.0 212.070328 6205.0 214.035141 3152.0 215.07103 5459.0 217.073517 5788.0 229.060593 11986.0 238.069061 3547.0 240.058609 2604.0 242.065277 4208.0 244.061874 3146.0 250.07103 4035.0 255.031754 2817.0 256.096497 6175.0 264.064697 11585.0 270.058289 3470.0 275.090454 6151.0 278.074646 2538.0 279.078247 2512.0 283.811859 2877.0 284.076843 3953.0 285.081909 21590.0 286.070831 20329.0 286.104095 4471.0 296.082458 2811.0 297.09201 2980.0 299.078705 23917.0 301.095062 16763.0 308.076965 3736.0 309.089813 5550.0 310.089569 44024.0 313.075409 10244.0 314.101654 95608.0 323.101105 8476.0 324.085907 10642.0 326.084076 9842.0 341.11264 254166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125368 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PHENYL ACETATE CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1ccccc1 INCHI=InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3 INCHIAUX=IPBVNPXQWQGGJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125368 SCANS=22932 59.013401 64056.0 95.050262 56034.0 99.045288 25824.0 109.066193 16755.0 118.639511 14413.0 125.060432 19629.0 125.993347 14977.0 127.076439 3746980.0 129.091827 18483.0 139.037323 23978.0 163.038361 17131.0 165.053116 31504.0 167.069 903199.0 169.085205 178301.0 176.895691 17221.0 177.053299 18553.0 181.048813 20053.0 183.064209 110926.0 194.906113 52352.0 195.064011 5358475.0 206.697815 13561.0 210.815048 22355.0 211.059143 173473.0 213.074127 31529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125369 PEPMASS=412.857 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6,8-dibromo-2-(4-chlorophenyl)chromen-4-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccc(Cl)cc2)oc2c(Br)cc(Br)cc12 INCHI=InChI=1S/C15H7Br2ClO2/c16-9-5-11-13(19)7-14(20-15(11)12(17)6-9)8-1-3-10(18)4-2-8/h1-7H INCHIAUX=VUVSGSUJUMSUHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125369 SCANS=22933 73.961037 4102.0 79.017677 5547.0 102.046089 14389.0 104.302658 3263.0 119.012573 18593.0 128.932892 5214.0 129.941071 4833.0 136.007401 65035.0 137.015106 67984.0 138.994522 31716.0 162.994568 52123.0 169.935944 77681.0 171.950912 12565.0 197.930634 100799.0 198.939407 25692.0 199.030792 29307.0 214.925491 30918.0 215.941406 651278.0 220.859253 11231.0 227.024231 4069.0 242.981461 11541.0 248.854965 12994.0 250.870407 11360.0 255.020554 70144.0 260.864441 28233.0 263.935455 3200.0 276.848724 74976.0 289.948883 4056.0 294.85968 17396.0 298.969604 441641.0 305.943451 726310.0 332.930603 447632.0 333.938385 240870.0 365.927979 68003.0 412.856598 2928722.0 421.166565 3604.0 817.990417 3399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125370 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125370 SCANS=22934 58.029461 322444.0 59.013531 1046432.0 74.024521 34077.0 82.03006 17790.0 84.045387 70279.0 84.735977 15288.0 87.183853 16471.0 92.370163 17546.0 93.425056 16702.0 98.024712 21283.0 98.061211 65316.0 100.040421 75549.0 100.076859 631618.0 102.056213 2844565.0 102.126022 16872.0 104.278572 24484.0 111.984863 15919.0 118.086884 15144.0 118.647232 19484.0 126.056267 194018.0 128.035446 2415501.0 129.279388 17421.0 130.122543 14327.0 144.06665 658240.0 146.045914 230218.0 149.091263 15841.0 170.046112 570120.0 188.056564 785797.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125371 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125371 SCANS=22935 58.0294 228536.0 59.01342 734597.0 74.024437 19976.0 82.029823 13382.0 84.045113 81396.0 85.029251 10387.0 88.372437 11224.0 88.861053 10575.0 88.97718 10695.0 98.02478 22707.0 98.061157 25317.0 100.040298 49927.0 100.076881 434870.0 102.056168 1790222.0 104.288879 16771.0 118.656151 11881.0 126.05603 88927.0 128.035477 1579042.0 136.212173 13024.0 144.066864 429457.0 146.046158 163604.0 170.046127 336206.0 188.056702 557817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125372 PEPMASS=212.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125372 SCANS=22936 52.617359 3263.0 53.93977 6262.0 56.965389 5620.0 58.960812 4232.0 65.289993 3279.0 73.941589 3884.0 118.637787 4033.0 128.964233 3375.0 132.666245 4193.0 141.496643 4192.0 143.319763 3767.0 157.946335 4367.0 164.001877 5287.0 166.016937 3798.0 182.012497 4259.0 194.041229 4160.0 211.927475 7041.0 211.970398 4405.0 212.052963 401672.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125373 PEPMASS=190.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125373 SCANS=22937 53.343159 4323.0 56.050259 48601.0 60.530159 5612.0 60.824379 4872.0 64.075172 4264.0 69.082207 4984.0 77.539574 5679.0 82.511131 5649.0 84.045036 1901803.0 85.029121 21174.0 92.366531 4891.0 102.055428 470170.0 126.055313 6091.0 127.161758 4648.0 130.050079 1816799.0 132.64212 4163.0 136.197495 5603.0 144.065903 55310.0 148.06041 241264.0 152.130875 4715.0 167.94458 4318.0 172.06041 48962.0 190.071609 18122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125374 PEPMASS=496.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-22-13-21(14-23(15-22)37-2)30-27(33)18-32-26-10-6-5-9-24(26)25(16-28(32)34)29(35)31-12-11-19-7-3-4-8-20(19)17-31/h3-10,13-16H,11-12,17-18H2,1-2H3,(H,30,33) INCHIAUX=GBOAMMYQACWYNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125374 SCANS=22938 52.73457 2566.0 54.816269 2891.0 66.750923 2668.0 98.074257 3178.0 104.226952 2640.0 112.340088 2478.0 115.055588 5674.0 116.050774 50083.0 128.050858 123334.0 130.066635 54525.0 131.049362 2811.0 132.045059 5501.0 132.081497 3830.0 137.048477 39646.0 138.007309 2886.0 142.066528 60487.0 144.045853 99587.0 146.061401 21801.0 146.509583 2874.0 152.071518 23908.0 156.045547 34234.0 157.053177 29350.0 158.025543 3755.0 158.061325 204694.0 164.036499 3898.0 167.062073 3956.0 168.045929 35143.0 172.040833 41725.0 174.056976 10093.0 183.031342 2750.0 184.040848 124677.0 184.081039 2674.0 185.048553 4497.0 186.056259 245777.0 212.036362 3796.0 225.368423 2901.0 269.109406 15548.0 271.123627 4457.0 274.12326 3748.0 275.118591 20119.0 276.126923 2853.0 285.104279 5593.0 287.293549 2793.0 293.835297 2641.0 299.117554 10594.0 303.114258 84376.0 315.114471 10558.0 317.129669 124216.0 319.109039 30530.0 343.10907 72777.0 389.451965 2848.0 496.188416 423826.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125375 PEPMASS=542.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-22-13-21(14-23(15-22)37-2)30-27(33)18-32-26-10-6-5-9-24(26)25(16-28(32)34)29(35)31-12-11-19-7-3-4-8-20(19)17-31/h3-10,13-16H,11-12,17-18H2,1-2H3,(H,30,33) INCHIAUX=GBOAMMYQACWYNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125375 SCANS=22939 50.252831 2806.0 54.01936 2331.0 59.622719 2260.0 81.258461 3358.0 81.610733 2757.0 92.392738 4110.0 104.304321 3606.0 109.469017 2702.0 114.81913 3064.0 115.894897 3185.0 116.050522 12335.0 122.350479 2362.0 128.050354 29320.0 130.066254 10693.0 142.066605 10118.0 144.045807 15337.0 146.061111 3157.0 156.046295 3633.0 157.052826 3140.0 158.06076 44815.0 172.040756 6416.0 184.039642 19715.0 186.055847 37721.0 192.488434 2860.0 194.838257 2749.0 303.114227 15898.0 315.114227 3362.0 317.129608 10014.0 343.107727 5108.0 496.188843 153033.0 496.270203 6174.0 541.322571 2910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125376 PEPMASS=520.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-22-13-21(14-23(15-22)37-2)30-27(33)18-32-26-10-6-5-9-24(26)25(16-28(32)34)29(35)31-12-11-19-7-3-4-8-20(19)17-31/h3-10,13-16H,11-12,17-18H2,1-2H3,(H,30,33) INCHIAUX=GBOAMMYQACWYNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125376 SCANS=22940 51.807152 2778.0 83.784798 2545.0 92.372993 2597.0 118.649483 3376.0 119.388229 2712.0 209.671967 4378.0 378.73642 2931.0 389.109985 35711.0 502.170898 13441.0 520.184082 1408719.0 546.363342 2999.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125377 PEPMASS=498.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-22-13-21(14-23(15-22)37-2)30-27(33)18-32-26-10-6-5-9-24(26)25(16-28(32)34)29(35)31-12-11-19-7-3-4-8-20(19)17-31/h3-10,13-16H,11-12,17-18H2,1-2H3,(H,30,33) INCHIAUX=GBOAMMYQACWYNB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125377 SCANS=22941 50.55051 2346.0 57.24165 2796.0 82.399002 2980.0 105.069817 16834.0 115.054321 5211.0 117.057266 4030.0 117.069771 19640.0 118.658302 2997.0 128.049561 11150.0 130.065186 157176.0 132.080811 419534.0 133.051895 4736.0 140.620361 2975.0 142.065247 13682.0 144.080765 4133.0 146.060715 30927.0 146.096436 49153.0 154.086166 18473.0 156.043976 6359.0 157.97403 3097.0 158.060104 199621.0 160.060867 5326.0 160.075684 142187.0 169.075378 3040.0 186.054886 78190.0 199.04953 4468.0 209.948364 4204.0 209.969391 5005.0 220.652542 2824.0 244.112732 3067.0 246.126602 3504.0 256.098236 4944.0 271.123718 5518.0 289.133759 29102.0 305.090912 4279.0 305.128143 74784.0 317.128418 79741.0 345.123108 366721.0 416.563538 3505.0 498.203217 5895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125378 PEPMASS=420.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-2-methylphenyl)ac etamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21 INCHI=InChI=1S/C21H20ClN3O3/c1-13-16(22)8-6-9-17(13)23-19(26)12-25-18-10-5-4-7-14(18)15(11-20(25)27)21(28)24(2)3/h4-11H,12H2,1-3H3,(H,23,26) INCHIAUX=QDZKYUKQCBVJMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125378 SCANS=22942 56.96529 3002.0 72.044724 4826.0 92.361702 2698.0 118.632591 3100.0 135.751968 2651.0 136.730316 2582.0 198.40799 3146.0 208.783218 7698.0 217.09726 5263.0 229.097214 3724.0 257.092255 4498.0 275.430786 3022.0 293.085358 4753.0 402.096527 6312.0 417.88858 3912.0 420.107971 3228851.0 442.098114 3442.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125379 PEPMASS=396.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-2-methylphenyl)ac etamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21 INCHI=InChI=1S/C21H20ClN3O3/c1-13-16(22)8-6-9-17(13)23-19(26)12-25-18-10-5-4-7-14(18)15(11-20(25)27)21(28)24(2)3/h4-11H,12H2,1-3H3,(H,23,26) INCHIAUX=QDZKYUKQCBVJMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125379 SCANS=22943 61.98785 6026.0 73.955208 2735.0 118.661957 3225.0 128.050537 195478.0 131.038757 3055.0 140.027298 25496.0 142.066116 23585.0 144.045685 21645.0 146.061203 22951.0 156.045258 32721.0 157.053299 73768.0 157.972488 2543.0 158.024551 10869.0 172.040436 47426.0 174.055862 16227.0 176.035568 15800.0 183.032486 4189.0 184.040436 198304.0 185.047913 11152.0 185.107498 2774.0 187.087982 34954.0 191.946396 2747.0 194.728271 2485.0 197.070602 4079.0 198.435196 2613.0 201.103439 22155.0 203.083054 2838.0 207.113663 2702.0 208.313934 2696.0 215.082718 145900.0 222.324127 2388.0 229.098236 59655.0 231.077286 63692.0 233.797958 2714.0 255.077545 33754.0 266.964569 2791.0 279.66098 2649.0 341.319214 2722.0 396.11203 405938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125380 PEPMASS=398.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-2-methylphenyl)ac etamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21 INCHI=InChI=1S/C21H20ClN3O3/c1-13-16(22)8-6-9-17(13)23-19(26)12-25-18-10-5-4-7-14(18)15(11-20(25)27)21(28)24(2)3/h4-11H,12H2,1-3H3,(H,23,26) INCHIAUX=QDZKYUKQCBVJMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125380 SCANS=22944 56.965149 2894.0 58.06562 200127.0 58.068981 6411.0 72.044777 682879.0 73.946503 3139.0 82.829018 2680.0 101.949989 20521.0 105.057114 14578.0 118.064407 21896.0 119.960388 5370.0 123.838158 2566.0 124.554642 2778.0 126.287827 2946.0 128.049561 18670.0 129.672745 3243.0 130.06517 24657.0 132.043884 3099.0 132.080673 5345.0 133.052139 90917.0 144.080719 41387.0 146.06015 14765.0 154.37384 3233.0 155.059723 6404.0 156.044479 43138.0 157.052017 11721.0 158.060059 40071.0 161.047592 15847.0 163.0755 6357.0 166.06366 4559.0 168.080093 5588.0 169.076355 17979.0 170.083664 55116.0 171.092056 4512.0 173.107101 49098.0 181.085754 80094.0 185.107269 35240.0 185.253662 2695.0 186.055054 46971.0 191.070007 44783.0 199.086761 3486.0 201.102341 61727.0 202.073395 20089.0 217.097061 638199.0 229.096985 615227.0 257.091827 1320010.0 270.123291 26715.0 328.032867 4366.0 333.892792 2984.0 354.071594 4606.0 398.075134 143881.0 421.44928 3240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125381 PEPMASS=432.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-dimethylcarbamoyl)-2-oxohydroquinolyl]-N-(3-chloro-2-methylphenyl)ac etamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(Cl)cccc1N=C(O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21 INCHI=InChI=1S/C21H20ClN3O3/c1-13-16(22)8-6-9-17(13)23-19(26)12-25-18-10-5-4-7-14(18)15(11-20(25)27)21(28)24(2)3/h4-11H,12H2,1-3H3,(H,23,26) INCHIAUX=QDZKYUKQCBVJMP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125381 SCANS=22945 71.377777 2590.0 81.697777 2379.0 128.050064 5877.0 184.0401 4719.0 396.111542 30425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125382 PEPMASS=242.945 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-bromo-6-fluorochromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(Br)coc2ccc(F)cc12 INCHI=InChI=1S/C9H4BrFO2/c10-7-4-13-8-2-1-5(11)3-6(8)9(7)12/h1-4H INCHIAUX=KASZNDJKYQAXNZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125382 SCANS=22946 51.023331 10669.0 57.013901 11323.0 65.720833 2480.0 71.029251 11818.0 73.947487 3548.0 74.440964 2582.0 75.02282 4030.0 79.018097 2346.0 82.393677 2639.0 84.036842 12231.0 102.309486 2565.0 104.27774 3674.0 107.029182 66218.0 108.036819 5353.0 113.039932 4295.0 120.036423 2731.0 123.023743 25243.0 123.034218 8480.0 135.02356 30213.0 136.031769 134309.0 151.01825 23382.0 152.991837 2615.0 156.021255 13886.0 163.004028 3976.0 163.018738 78685.0 164.026505 204085.0 169.028839 31877.0 179.013443 5268.0 186.955048 56842.0 192.438766 2710.0 193.09404 2572.0 224.934647 5890.0 242.944656 3685000.0 259.605042 2739.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125383 PEPMASS=168.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quinolinic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1C(=O)O INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125383 SCANS=22947 56.965569 26024.0 58.385071 13681.0 68.050194 214481.0 78.034462 1045425.0 80.050056 482747.0 82.38195 19152.0 84.044853 19048.0 93.727074 14685.0 96.044907 4522753.0 109.016472 16712.0 109.253662 15579.0 112.039589 297023.0 122.023849 197451.0 124.039528 5909623.0 124.213051 14915.0 131.581802 16241.0 140.03421 436870.0 140.045471 27060.0 150.0186 3630107.0 152.719254 13856.0 156.514679 15604.0 158.013031 23180.0 168.029236 122758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125384 PEPMASS=150.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quinolinic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1C(=O)O INCHI=InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12) INCHIAUX=GJAWHXHKYYXBSV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125384 SCANS=22948 51.063591 6242.0 52.019001 13429.0 55.84581 7324.0 55.935169 44705.0 56.050129 15097.0 64.085876 6664.0 66.034592 11836.0 66.736267 7828.0 67.018806 23517.0 68.050262 160047.0 71.930061 9760.0 75.732101 6466.0 78.0345 480431.0 82.33931 7471.0 84.045197 28109.0 89.940727 8051.0 90.903687 13944.0 90.947861 7777.0 92.367653 8147.0 94.030022 11282.0 96.04496 3435952.0 97.007843 8055.0 99.003723 44679.0 105.935371 27995.0 109.016411 12410.0 110.02771 7551.0 112.039642 401017.0 122.023033 62859.0 122.034126 13920.0 123.945976 9578.0 124.039574 1491803.0 136.192062 7617.0 136.202667 8449.0 140.034332 364679.0 149.979019 13484.0 150.018677 708869.0 157.04213 6615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125385 PEPMASS=411.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2074-56-8 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1ccc2c(c1)oc(=O)c1c3cc(OC(C)=O)c(OC(C)=O)cc3oc21 INCHI=InChI=1S/C21H14O9/c1-9(22)26-12-4-5-13-15(6-12)30-21(25)19-14-7-17(27-10(2)23)18(28-11(3)24)8-16(14)29-20(13)19/h4-8H,1-3H3 INCHIAUX=XZTLRBKHOHDMTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125385 SCANS=22949 50.388729 3100.0 59.61895 2784.0 66.74337 2891.0 71.586128 3190.0 80.422157 3037.0 120.316254 3073.0 157.064438 16903.0 173.059647 5601.0 185.041946 2898.0 185.058456 27923.0 195.04361 12791.0 201.054443 7329.0 213.054367 149496.0 223.038422 14503.0 229.049286 194433.0 239.033508 311255.0 241.04924 90635.0 246.976471 3109.0 257.012268 7584.0 257.044037 576715.0 267.028412 1090453.0 284.031799 4174.0 285.03894 2159979.0 327.049347 418104.0 369.059937 1343202.0 411.070465 515554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125386 PEPMASS=433.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2074-56-8 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)Oc1ccc2c(c1)oc(=O)c1c3cc(OC(C)=O)c(OC(C)=O)cc3oc21 INCHI=InChI=1S/C21H14O9/c1-9(22)26-12-4-5-13-15(6-12)30-21(25)19-14-7-17(27-10(2)23)18(28-11(3)24)8-16(14)29-20(13)19/h4-8H,1-3H3 INCHIAUX=XZTLRBKHOHDMTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125386 SCANS=22950 55.588741 2310.0 59.172581 2123.0 74.864738 2838.0 81.081284 2148.0 85.990547 2637.0 118.651733 2596.0 123.101868 2420.0 136.20517 2860.0 136.369827 2649.0 152.230057 2632.0 178.648254 2631.0 268.944153 28476.0 305.962189 5706.0 432.957214 5622.0 433.052643 186993.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125387 PEPMASS=549.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PDBU CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC INCHI=InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 INCHIAUX=BQJRUJTZSGYBEZ-YVQNUNKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125387 SCANS=22951 52.102909 2805.0 57.900051 2291.0 59.210041 2504.0 64.782692 2264.0 69.147682 2491.0 82.395844 2962.0 82.548698 2634.0 87.044861 32320.0 92.552696 2781.0 106.067932 2528.0 109.873817 2901.0 117.837837 2696.0 208.320801 13974.0 210.648575 2491.0 220.628784 3082.0 396.629089 2825.0 503.265228 4338.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125388 PEPMASS=527.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=PDBU CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC INCHI=InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 INCHIAUX=BQJRUJTZSGYBEZ-YVQNUNKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125388 SCANS=22952 53.039341 2705.0 69.033981 5959.0 71.049744 3645.0 83.049553 10947.0 91.054451 4094.0 96.037483 3038.0 105.069847 5227.0 107.085777 2836.0 110.429962 2537.0 111.041191 3156.0 112.274597 2653.0 119.085182 4537.0 119.737251 2692.0 129.998367 2978.0 131.086304 2944.0 143.085068 3706.0 144.213638 2671.0 145.064636 4231.0 147.080322 3315.0 155.429855 2575.0 159.080093 3943.0 165.070358 3442.0 167.084961 3291.0 171.080902 3442.0 179.085098 3742.0 184.443405 2737.0 185.096008 4200.0 185.38385 2861.0 193.101974 4188.0 196.088287 3933.0 199.110229 3730.0 207.117767 3860.0 208.088394 2646.0 209.09581 6276.0 209.694122 2723.0 211.111588 4519.0 223.111481 12264.0 235.111206 4868.0 252.462402 2799.0 265.157837 5075.0 267.136383 3005.0 293.153809 11877.0 311.163208 27746.0 318.121399 11257.0 329.174835 16235.0 333.146545 29597.0 351.155914 141987.0 369.165649 12960.0 434.771179 3277.0 439.208679 374201.0 527.261047 79262.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125389 PEPMASS=487.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=PDBU CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC INCHI=InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 INCHIAUX=BQJRUJTZSGYBEZ-YVQNUNKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125389 SCANS=22953 55.462349 2421.0 56.90926 2329.0 61.537361 2489.0 69.033951 4015.0 79.054489 5667.0 85.521088 2265.0 91.054077 11064.0 92.36821 4529.0 104.271637 2227.0 105.070007 10386.0 107.085327 16981.0 108.793648 2477.0 115.053932 2916.0 117.069794 9812.0 128.062332 2857.0 135.080139 5390.0 147.081711 2809.0 161.095734 2881.0 167.085892 3327.0 171.081238 3290.0 179.084686 4560.0 180.092834 4328.0 181.100143 4784.0 182.933212 2506.0 192.092621 4523.0 193.099945 10177.0 194.107925 3080.0 195.11702 3583.0 197.096024 2499.0 199.111115 11594.0 205.100983 2805.0 207.116318 2790.0 209.095383 3016.0 210.104538 3988.0 217.100616 5538.0 221.095932 3162.0 223.111755 3999.0 225.126144 3450.0 227.106308 2879.0 235.111053 4114.0 236.119049 3377.0 237.127411 4434.0 238.098755 2828.0 249.125244 3600.0 250.136993 3955.0 260.116791 3079.0 262.138641 3102.0 265.158142 5591.0 293.154602 25919.0 311.163605 172513.0 329.174652 20545.0 430.16452 2532.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125390 PEPMASS=539.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PDBU CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC INCHI=InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1 INCHIAUX=BQJRUJTZSGYBEZ-YVQNUNKESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125390 SCANS=22954 50.82563 2655.0 51.049561 2481.0 57.270828 2268.0 57.809399 2439.0 59.970928 2681.0 64.577118 2190.0 66.226097 2166.0 68.465981 2722.0 73.9487 2821.0 82.391312 2704.0 85.107147 2688.0 93.849602 2927.0 104.282318 3753.0 207.764465 16093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125391 PEPMASS=691.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Haploperozide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O INCHI=InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 INCHIAUX=LLQBCHODNVGKSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125391 SCANS=22955 51.078671 3355.0 52.055248 4066.0 59.013142 15050.0 71.013443 18144.0 89.02372 4479.0 101.02433 21508.0 103.040154 4223.0 104.026817 187941.0 126.871719 3472.0 132.376358 3422.0 148.016647 359400.0 163.061417 40547.0 175.843048 4540.0 176.011566 4032336.0 177.017929 22096.0 180.00647 43330.0 191.035095 2909618.0 198.032211 5647.0 205.07103 37924.0 220.651489 5698.0 233.044678 19470.0 278.054321 4121.0 337.091797 4697.0 499.14328 8843.0 645.203918 583096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125392 PEPMASS=669.2 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haploperozide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O INCHI=InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 INCHIAUX=LLQBCHODNVGKSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125392 SCANS=22956 57.033909 6272.0 66.727669 3636.0 71.049438 50760.0 72.313759 3745.0 85.028503 46777.0 95.010902 3667.0 113.02037 4665.0 153.051941 4710.0 169.046783 13515.0 185.041718 27188.0 187.056992 19401.0 215.031204 191509.0 243.083679 7301.0 257.041656 17201.0 287.05307 15216.0 323.851868 3478.0 331.098328 42992.0 377.08429 32103.0 477.157043 208758.0 477.235565 7957.0 523.138672 35395.0 669.198853 4812043.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125393 PEPMASS=647.218 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Haploperozide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O INCHI=InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 INCHIAUX=LLQBCHODNVGKSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125393 SCANS=22957 51.39785 3470.0 53.03894 5800.0 53.517971 3411.0 55.054661 20631.0 55.132389 3857.0 57.033939 71490.0 59.04948 4543.0 61.02879 5395.0 69.033791 20286.0 70.114616 4017.0 71.012787 4443.0 71.049423 456963.0 73.028648 25147.0 75.044273 27971.0 82.358231 3478.0 83.049278 132273.0 85.028526 556007.0 87.043877 8884.0 89.038673 6163.0 97.02845 18309.0 99.044128 7339.0 100.632629 4191.0 105.033234 5321.0 111.043907 101741.0 114.914886 3541.0 117.032883 6808.0 122.036057 20234.0 127.038406 7299.0 129.054382 202222.0 133.028229 725014.0 134.036438 4416.0 137.059525 149976.0 137.070389 7332.0 147.064606 41871.0 148.556763 3540.0 149.059372 83118.0 150.030548 19425.0 153.054504 5094.0 161.022873 14634.0 165.054443 122316.0 171.065765 4413.0 178.025818 344277.0 192.357422 4313.0 193.049286 6100725.0 208.45993 10807.0 220.611465 4012.0 235.873535 3346.0 239.091217 24574.0 275.113617 8360.0 355.100616 81212.0 403.94278 3813.0 470.762054 4168.0 536.291504 4056.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125394 PEPMASS=645.204 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Haploperozide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O INCHI=InChI=1S/C28H38O17/c1-9-17(30)20(33)23(36)26(40-9)39-8-15-19(32)22(35)25(45-27-24(37)21(34)18(31)10(2)41-27)28(44-15)43-14-7-12-11(6-13(14)38-3)4-5-16(29)42-12/h4-7,9-10,15,17-28,30-37H,8H2,1-3H3 INCHIAUX=LLQBCHODNVGKSF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125394 SCANS=22958 59.013279 15098.0 70.001747 3272.0 71.013367 8504.0 80.609177 3825.0 82.393677 3243.0 87.008453 4195.0 89.02404 6988.0 92.368767 3344.0 101.024513 14502.0 103.040077 4351.0 104.026741 217763.0 119.034477 4407.0 120.021622 16061.0 123.008774 6614.0 143.034561 3795.0 146.961182 15684.0 148.016571 364344.0 148.346817 3575.0 163.060928 22722.0 172.297607 3524.0 174.955902 24070.0 175.421021 4213.0 176.011612 3311473.0 177.019302 27568.0 180.006424 41348.0 185.744202 3644.0 191.035187 2672185.0 198.032303 6260.0 205.07196 26103.0 233.046738 3634.0 262.96106 4669.0 275.053375 4269.0 304.914734 18613.0 345.191071 3613.0 434.316681 3731.0 445.513611 4129.0 645.204651 117635.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125395 PEPMASS=205.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-[2-(3-Pyridinyl)-1-piperidinyl]ethanone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)N1CCCCC1c1cccnc1 INCHI=InChI=1S/C12H16N2O/c1-10(15)14-8-3-2-6-12(14)11-5-4-7-13-9-11/h4-5,7,9,12H,2-3,6,8H2,1H3 INCHIAUX=DOBAEHHTUBAASS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125395 SCANS=22959 55.93475 17762.0 56.049969 4944.0 70.065407 5143.0 72.937317 2783.0 80.049713 248871.0 80.891769 2292.0 82.065369 2867.0 84.08094 176625.0 90.947723 4393.0 92.049568 12302.0 94.065277 4802.0 95.491058 2364.0 105.934914 3217.0 108.044487 2980.0 108.080978 3915.0 118.065117 14165.0 120.080688 651294.0 122.059853 31644.0 126.09124 16930.0 128.950714 3602.0 131.072891 10166.0 133.075882 4021.0 134.096222 25502.0 136.075531 10485.0 144.080566 9992.0 146.096252 107698.0 146.961044 3547.0 149.023361 5687.0 159.091537 9765.0 160.076004 3773.0 161.094025 2739.0 161.106995 118593.0 162.114304 20622.0 163.122757 290850.0 163.940338 12444.0 164.1064 5669.0 172.100296 9118.0 176.105927 19603.0 181.950134 3972.0 186.956253 4002.0 187.122818 195769.0 188.107422 5851.0 198.559235 2587.0 205.133316 1422753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125396 PEPMASS=164.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-3-phenylpropanoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13) INCHIAUX=VHVGNTVUSQUXPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125396 SCANS=22960 51.023491 4696.0 55.685009 2758.0 55.934891 80760.0 55.93795 3718.0 56.942822 4580.0 59.93066 11366.0 60.938511 20093.0 65.039009 14956.0 71.929604 11592.0 72.937439 38214.0 73.982162 2627.0 74.953087 4033.0 76.933487 4511.0 77.941063 16425.0 88.932587 3383.0 89.038383 3039.0 89.940331 4224.0 90.046494 3091.0 90.947807 49683.0 91.054367 3234556.0 93.069946 47100.0 94.943733 5476.0 95.951157 2984.0 100.956848 11954.0 103.054169 589778.0 104.326263 2802.0 104.951653 4799.0 105.934563 18722.0 107.9505 5070.0 108.957809 3430.0 116.951897 34781.0 117.057266 57144.0 117.959328 24198.0 118.065071 4114568.0 118.697243 3123.0 118.9422 20145.0 118.967346 106064.0 119.048973 6713.0 119.072868 19096.0 119.974716 11388.0 120.080719 956791.0 123.945198 17381.0 125.960571 4334.0 134.961761 28785.0 135.945267 12820.0 135.970169 5601.0 136.075577 19269.0 136.952927 12316.0 147.045563 2958.0 150.957062 15785.0 153.955933 4304.0 159.091583 4699.0 160.112 3278.0 163.939957 6571.0 163.964691 4723.0 164.07045 322920.0 181.950424 5499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125397 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-3-phenylpropanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13) INCHIAUX=VHVGNTVUSQUXPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125397 SCANS=22961 51.023479 2670.0 53.03944 3014.0 53.641571 2528.0 55.934891 26094.0 55.945869 25929.0 60.55975 2751.0 65.039101 6290.0 72.937538 5328.0 90.947762 15940.0 91.054337 2227544.0 92.425163 2970.0 93.069717 28873.0 96.971748 15975.0 99.935242 5317.0 102.30349 3075.0 103.054153 623340.0 105.934547 10524.0 112.966507 49830.0 117.056892 23743.0 117.783569 3332.0 117.945427 25048.0 118.065041 2960649.0 119.049133 11439.0 119.072891 4833.0 120.080711 1506109.0 123.945511 11137.0 130.268127 2639.0 130.977478 6214.0 135.945511 5462.0 135.955902 9494.0 136.075516 23924.0 136.95285 3379.0 139.073898 2806.0 140.950714 4268.0 140.961578 16161.0 150.943634 2659.0 158.972794 17944.0 163.940125 20353.0 164.07045 645519.0 166.793091 2832.0 173.227509 2900.0 181.951126 10362.0 182.081024 11492.0 182.190369 14384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125398 PEPMASS=180.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-3-hydroxy-3-phenylpropanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(=O)O)C(O)c1ccccc1 INCHI=InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13) INCHIAUX=VHVGNTVUSQUXPS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125398 SCANS=22962 66.780067 2068.0 67.801147 2244.0 72.008827 432313.0 73.991837 3014.0 74.024513 506133.0 87.925087 18384.0 103.920311 39317.0 104.927719 16267.0 118.066078 11888.0 119.914391 2975.0 123.946327 15314.0 180.066513 163794.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125399 PEPMASS=131.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125399 SCANS=22963 51.023682 14180.0 53.03928 194652.0 58.576012 15721.0 63.431999 13954.0 71.929962 79981.0 76.854988 15512.0 77.039261 13186.0 89.940231 84701.0 92.375473 16354.0 95.049553 65012.0 102.046928 64384.0 103.054672 6611821.0 104.280937 14439.0 107.950607 75379.0 125.96106 30228.0 130.966415 27945.0 131.049255 1535668.0 148.976974 67973.0 174.235291 16600.0 193.676193 14261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125400 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125400 SCANS=22964 53.039169 9792.0 66.741463 5590.0 68.93721 4655.0 73.950821 5151.0 79.054619 11351.0 79.411186 6392.0 102.046677 7659.0 103.054604 788737.0 104.284477 8836.0 118.650543 6258.0 121.028587 21067.0 131.04921 956209.0 149.022934 34620.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125401 PEPMASS=131.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125401 SCANS=22965 51.023548 2391.0 53.039108 52419.0 71.929741 112103.0 72.937553 36927.0 73.944351 2821.0 77.038918 2429.0 81.033669 5688.0 89.940079 86202.0 90.947998 12136.0 95.049103 18386.0 97.007607 5094.0 102.046478 12301.0 103.054283 1603012.0 105.044952 5582.0 107.950493 88838.0 113.963478 3255.0 125.961067 103959.0 130.966431 35192.0 131.049255 350394.0 136.589508 2755.0 138.444229 2886.0 144.08078 9778.0 148.977203 81218.0 148.990707 3467.0 171.991791 2751.0 226.493958 2486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125402 PEPMASS=149.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125402 SCANS=22966 53.039181 4468.0 56.960159 1994.0 65.039093 4969.0 79.054718 3238.0 103.054314 354719.0 104.272774 2097.0 105.571808 2205.0 107.049332 2773.0 111.841476 2135.0 121.028374 10785.0 131.049332 407773.0 137.824707 2176.0 149.023148 29304.0 149.060455 4126.0 157.953583 2395.0 169.034576 8486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125403 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125403 SCANS=22967 58.462421 2054.0 61.988049 13013.0 73.968079 2000.0 75.774353 1907.0 87.925522 4055.0 90.971382 3166.0 102.949387 2095.0 106.820122 1905.0 118.966377 12301.0 119.05011 8776.0 125.341377 1737.0 136.241119 2063.0 147.0457 9399.0 212.114944 3430.0 261.114349 2017.0 286.805389 2003.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125404 PEPMASS=147.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CINNAMIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccccc1 INCHI=InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125404 SCANS=22968 61.184341 2096.0 61.988098 73357.0 72.613724 1738.0 81.265457 1875.0 87.925537 14765.0 90.971474 12486.0 92.37542 1873.0 102.949043 4700.0 103.920197 2420.0 104.283524 2604.0 118.650963 1896.0 118.966347 48477.0 119.050011 2757.0 121.237457 1858.0 123.946823 3552.0 147.045486 12494.0 279.206757 2119.0 280.437134 2175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125405 PEPMASS=417.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sarsasapogenin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 INCHIAUX=GMBQZIIUCVWOCD-WWASVFFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125405 SCANS=22969 55.054691 2852.0 66.49398 2807.0 66.747421 2085.0 67.054619 10069.0 68.837723 2776.0 69.070267 40099.0 79.054413 10674.0 81.07003 21240.0 82.404709 2484.0 83.085869 2747.0 83.838127 2669.0 91.054337 9771.0 93.069923 16601.0 95.085487 25964.0 105.069687 18921.0 107.085747 22788.0 109.101028 14721.0 117.070213 2632.0 119.085457 14750.0 120.583939 2720.0 121.101448 17791.0 123.116287 3952.0 125.095963 3878.0 131.085663 5920.0 133.101013 15825.0 135.116577 17890.0 144.092484 2862.0 145.100983 21994.0 147.116791 64026.0 149.132553 3235.0 159.116867 43144.0 161.132599 44939.0 169.122452 2772.0 173.132172 34575.0 187.148163 2711.0 199.147858 4373.0 213.165176 7750.0 251.723297 2880.0 255.210388 73233.0 255.972168 2976.0 273.220764 194841.0 285.258606 5282.0 417.335815 105069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125406 PEPMASS=399.326 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sarsasapogenin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17-,18+,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1 INCHIAUX=GMBQZIIUCVWOCD-WWASVFFGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125406 SCANS=22970 55.05468 21001.0 57.033909 4719.0 66.554916 2424.0 67.054619 36913.0 69.03392 2798.0 69.070213 218077.0 73.065102 37797.0 79.054497 25833.0 81.070068 73212.0 82.481117 2871.0 83.085747 24890.0 85.064362 3430.0 91.054337 17878.0 93.069977 37561.0 95.085564 57178.0 97.064919 25288.0 99.080383 2860.0 105.069733 50354.0 107.085411 50358.0 109.064453 6133.0 109.101097 38709.0 115.07518 26015.0 117.069603 6162.0 119.08535 37669.0 121.064217 3656.0 121.101143 60222.0 121.938957 2734.0 123.08036 2826.0 123.116447 6000.0 125.095482 16824.0 127.111183 5175.0 127.687286 2848.0 131.08551 16962.0 133.101028 21599.0 135.116714 35885.0 145.101074 52559.0 147.116638 55868.0 149.132706 23538.0 157.100632 4390.0 159.116577 36532.0 161.132233 68545.0 163.147888 4759.0 171.11763 2827.0 173.132065 32603.0 175.147995 15817.0 181.122253 5037.0 185.132172 5531.0 187.148209 4591.0 189.16301 3679.0 199.147736 4748.0 201.508148 2864.0 203.180099 4170.0 215.178162 3663.0 217.19455 15455.0 253.194656 2801.0 255.21019 228562.0 273.22229 3425.0 285.257172 86907.0 381.313843 48769.0 399.250946 14239.0 399.324554 164300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125407 PEPMASS=456.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinol yl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H23N3O5/c28-22(25-16-8-9-20-21(12-16)32-15-31-20)14-27-19-7-3-2-6-17(19)18(13-23(27)29)24(30)26-10-4-1-5-11-26/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2,(H,25,28) INCHIAUX=JPNGWVWWSSAPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125407 SCANS=22971 65.310631 3016.0 92.365021 3627.0 146.684128 3325.0 186.056381 3493.0 212.63063 3375.0 259.108368 4403.0 270.291016 3120.0 271.10849 12736.0 321.081207 3849.0 357.385773 3369.0 371.135254 11463.0 456.186676 4068781.0 463.153259 4515.0 474.198608 4775.0 496.182922 4137.0 497.211121 6575.0 770.136658 3221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125408 PEPMASS=434.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinol yl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H23N3O5/c28-22(25-16-8-9-20-21(12-16)32-15-31-20)14-27-19-7-3-2-6-17(19)18(13-23(27)29)24(30)26-10-4-1-5-11-26/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2,(H,25,28) INCHIAUX=JPNGWVWWSSAPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125408 SCANS=22972 66.119553 2840.0 66.737694 3203.0 69.07019 29420.0 70.029137 124502.0 70.065498 5674.0 82.391953 3108.0 84.044563 7519.0 84.080994 17408.0 86.06044 23648.0 92.370888 3595.0 98.060089 44975.0 98.096458 95542.0 100.075783 314993.0 105.05722 5801.0 112.039459 5090.0 112.075783 122605.0 113.290199 3372.0 114.055023 434426.0 118.644592 3684.0 120.886452 3064.0 128.049469 20702.0 129.069931 12325.0 130.065201 89570.0 132.561127 3622.0 133.052231 50501.0 142.065247 4399.0 143.073044 4351.0 144.044205 19441.0 144.080765 4871.0 146.060074 6026.0 155.060486 5740.0 156.044647 62399.0 156.080978 47409.0 157.051453 11354.0 158.060104 149347.0 160.075546 4818.0 161.047073 5610.0 168.08075 3666.0 169.075684 23596.0 171.091278 3602.0 182.083923 7109.0 183.091614 20674.0 184.03923 4072.0 185.071533 3537.0 186.055008 302961.0 197.10849 5560.0 199.085785 34750.0 213.065857 14229.0 213.101166 4148.0 215.117462 22829.0 225.102524 3902.0 225.138733 47615.0 227.081284 5951.0 227.093033 3986.0 227.117691 71855.0 241.134033 12763.0 243.113007 66410.0 257.128387 215710.0 259.107635 893911.0 269.128204 441842.0 269.176514 5057.0 271.107513 1577399.0 276.335846 3867.0 282.122223 5310.0 297.123138 652191.0 299.102386 2323641.0 310.156647 22171.0 312.134369 68120.0 351.693054 3941.0 400.68399 3581.0 434.147827 49489.0 730.15686 3853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125409 PEPMASS=432.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinol yl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H23N3O5/c28-22(25-16-8-9-20-21(12-16)32-15-31-20)14-27-19-7-3-2-6-17(19)18(13-23(27)29)24(30)26-10-4-1-5-11-26/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2,(H,25,28) INCHIAUX=JPNGWVWWSSAPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125409 SCANS=22973 63.300659 3427.0 66.034851 3584.0 66.748894 3884.0 68.050194 3929.0 70.02951 7030.0 78.013367 3141.0 86.024612 6368.0 86.061081 326699.0 91.39772 3598.0 92.384872 4948.0 95.013924 6454.0 100.521072 3121.0 102.035004 4180.0 104.291237 3074.0 107.03772 3862.0 115.055382 6303.0 116.050873 35260.0 118.663597 3879.0 128.050797 1143062.0 130.0513 6327.0 130.054428 7367.0 130.066376 215446.0 131.037796 7365.0 132.045319 7479.0 134.024582 16099.0 134.097351 21801.0 136.040527 20345.0 142.066116 44071.0 144.045624 216055.0 146.061386 121251.0 150.146469 3112.0 156.045761 315859.0 156.082092 37950.0 157.053482 561615.0 158.025101 93638.0 158.06131 403915.0 167.061951 14644.0 169.077469 4717.0 172.040649 414632.0 174.056274 217379.0 176.035599 92755.0 179.061127 3759.0 181.077042 4531.0 183.033096 17441.0 183.092667 21332.0 184.040588 2074476.0 185.048477 124249.0 188.036041 6907.0 197.071686 4695.0 197.108063 4504.0 199.088013 6443.0 200.035797 17451.0 202.0513 173225.0 212.035202 4152.0 213.103912 6064.0 225.139877 14290.0 226.124435 7382.0 227.119675 44464.0 228.103195 16035.0 229.098373 276098.0 237.103104 26486.0 239.120712 4742.0 241.103455 6727.0 241.134933 73325.0 243.114273 92800.0 245.093399 58974.0 255.083237 7184.0 255.114182 355982.0 257.093445 543206.0 269.129547 89008.0 271.109131 874405.0 273.088348 361278.0 295.108978 138188.0 297.088348 74558.0 313.120911 4317.0 315.100067 6381.0 404.197479 5573.0 432.201416 1620853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125410 PEPMASS=478.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinol yl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C24H23N3O5/c28-22(25-16-8-9-20-21(12-16)32-15-31-20)14-27-19-7-3-2-6-17(19)18(13-23(27)29)24(30)26-10-4-1-5-11-26/h2-3,6-9,12-13H,1,4-5,10-11,14-15H2,(H,25,28) INCHIAUX=JPNGWVWWSSAPMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125410 SCANS=22974 73.960297 4035.0 75.27076 2594.0 78.138763 2476.0 86.060921 13914.0 128.050735 44881.0 130.065781 3784.0 144.045578 4259.0 146.060806 3419.0 156.046112 5375.0 157.053436 21902.0 158.061066 14603.0 172.040482 14644.0 174.056931 4905.0 184.040512 70051.0 241.13591 3669.0 255.114304 19167.0 257.093292 11313.0 269.130676 2612.0 271.109497 12323.0 273.086426 2770.0 295.107971 9800.0 432.153351 18453.0 432.19223 99949.0 462.052673 2685.0 494.072845 2793.0 499.300537 2691.0 646.004517 2939.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125411 PEPMASS=470.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-8-5-9-21(14-20)29-25(32)17-31-24-11-4-3-10-22(24)23(15-26(31)33)27(34)30-13-12-18-6-1-2-7-19(18)16-30/h1-11,14-15H,12-13,16-17H2,(H,29,32) INCHIAUX=GCCDWTBLYKNDPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125411 SCANS=22975 61.98777 3569.0 62.731251 2620.0 116.050613 20631.0 118.652451 3162.0 121.561836 2777.0 126.011703 26298.0 128.05069 59745.0 129.976028 3867.0 130.066284 23423.0 142.066132 22338.0 144.045609 53821.0 146.061172 4884.0 154.187683 2638.0 156.045532 12208.0 157.053131 14685.0 157.968216 2797.0 158.047241 3870.0 158.06131 81903.0 168.045471 13575.0 172.040451 15282.0 174.056458 3387.0 184.040512 50804.0 186.056122 69841.0 208.810501 10884.0 212.03299 2523.0 269.108276 2862.0 275.120361 6205.0 285.104889 2586.0 303.114319 47104.0 308.878052 2898.0 315.11319 3666.0 317.129669 29601.0 319.108734 5184.0 343.107391 26339.0 470.127991 306055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125412 PEPMASS=472.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-8-5-9-21(14-20)29-25(32)17-31-24-11-4-3-10-22(24)23(15-26(31)33)27(34)30-13-12-18-6-1-2-7-19(18)16-30/h1-11,14-15H,12-13,16-17H2,(H,29,32) INCHIAUX=GCCDWTBLYKNDPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125412 SCANS=22976 55.738819 2583.0 82.61834 2957.0 92.36853 3129.0 105.069557 14307.0 115.05426 6691.0 117.057007 4137.0 117.069687 35947.0 120.507767 2557.0 128.049362 17360.0 130.065125 243128.0 132.080734 320353.0 133.052185 18007.0 142.065002 15533.0 144.0802 3219.0 146.060135 31036.0 146.096298 68039.0 156.043854 9225.0 158.060013 267056.0 160.075638 236641.0 161.046722 3201.0 169.076324 4578.0 185.380371 3342.0 186.054916 90946.0 199.0495 5530.0 244.112518 3782.0 256.100006 4258.0 259.122192 3800.0 261.137238 3371.0 271.121582 10504.0 273.139282 3911.0 287.115662 4524.0 289.132355 20230.0 305.127808 109225.0 317.128387 100709.0 345.122925 598789.0 463.781189 2732.0 472.141724 5073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125413 PEPMASS=494.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-8-5-9-21(14-20)29-25(32)17-31-24-11-4-3-10-22(24)23(15-26(31)33)27(34)30-13-12-18-6-1-2-7-19(18)16-30/h1-11,14-15H,12-13,16-17H2,(H,29,32) INCHIAUX=GCCDWTBLYKNDPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125413 SCANS=22977 77.914368 2871.0 78.981979 2276.0 92.362984 2952.0 92.369293 3066.0 100.959259 2918.0 239.164276 2758.0 292.313599 2658.0 363.049896 121726.0 494.123322 963601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125414 PEPMASS=516.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-chlorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2cccc(Cl)c2)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22ClN3O3/c28-20-8-5-9-21(14-20)29-25(32)17-31-24-11-4-3-10-22(24)23(15-26(31)33)27(34)30-13-12-18-6-1-2-7-19(18)16-30/h1-11,14-15H,12-13,16-17H2,(H,29,32) INCHIAUX=GCCDWTBLYKNDPV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125414 SCANS=22978 68.422707 2904.0 80.295082 2455.0 92.3647 2870.0 96.315178 2602.0 117.337624 2501.0 128.051636 2922.0 136.189407 2536.0 142.345825 3037.0 158.061493 3160.0 165.18634 2897.0 300.5513 2262.0 310.051239 2760.0 470.12616 25607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125415 PEPMASS=388.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-((2E)-3-phenylprop-2-enoylamino)-5-(ethoxycarbonyl)-4-methylthiophene- 3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)C=Cc2ccccc2)c(C(=O)OCC)c1C INCHI=InChI=1S/C20H21NO5S/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)27-18(16)21-15(22)12-11-14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,21,22)/b12-11+ INCHIAUX=IDMMHVLXKOFIIR-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125415 SCANS=22979 51.023659 5761.0 52.36813 2286.0 53.039082 26810.0 61.75943 2613.0 62.389519 2372.0 77.038742 3826.0 90.101608 2684.0 93.943817 2690.0 95.049278 12571.0 102.046204 5437.0 103.054153 952979.0 104.057739 3139.0 131.049057 1647026.0 132.052521 6561.0 136.272507 2772.0 144.081329 13755.0 148.360901 2417.0 151.164825 2542.0 157.961563 2435.0 164.561966 2824.0 184.006073 11865.0 212.037399 20180.0 258.078552 15330.0 342.078888 96412.0 350.810242 2899.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125416 PEPMASS=410.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 2-((2E)-3-phenylprop-2-enoylamino)-5-(ethoxycarbonyl)-4-methylthiophene- 3-carboxylate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)C=Cc2ccccc2)c(C(=O)OCC)c1C INCHI=InChI=1S/C20H21NO5S/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)27-18(16)21-15(22)12-11-14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,21,22)/b12-11+ INCHIAUX=IDMMHVLXKOFIIR-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125416 SCANS=22980 51.650391 2277.0 82.38578 2804.0 104.267029 3398.0 106.35495 2615.0 218.380112 2286.0 277.756226 2308.0 410.10257 131358.0 428.112579 33615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125417 PEPMASS=386.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ethyl 2-((2E)-3-phenylprop-2-enoylamino)-5-(ethoxycarbonyl)-4-methylthiophene- 3-carboxylate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1sc(N=C(O)C=Cc2ccccc2)c(C(=O)OCC)c1C INCHI=InChI=1S/C20H21NO5S/c1-4-25-19(23)16-13(3)17(20(24)26-5-2)27-18(16)21-15(22)12-11-14-9-7-6-8-10-14/h6-12H,4-5H2,1-3H3,(H,21,22)/b12-11+ INCHIAUX=IDMMHVLXKOFIIR-VAWYXSNFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125417 SCANS=22981 62.581909 2319.0 82.403458 2404.0 82.996071 3732.0 92.383873 2834.0 96.421143 2288.0 103.503349 2293.0 104.292953 2764.0 110.007271 17223.0 111.01564 2457.0 112.985802 4754.0 113.988831 4019.0 118.663513 3144.0 138.002075 25200.0 147.044327 3140.0 152.988983 44250.0 158.385956 2422.0 183.036118 3497.0 194.028107 3488.0 197.088943 2171.0 210.023315 14880.0 268.044312 3142.0 314.085175 9682.0 377.29834 3010.0 386.106903 146645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125418 PEPMASS=321.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-Thymidylic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)nc1O INCHI=InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 INCHIAUX=GYOZYWVXFNDGLU-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125418 SCANS=22982 62.102901 18723.0 66.740051 16278.0 73.952103 22349.0 78.138817 15758.0 78.958847 9334960.0 79.116997 14431.0 81.621803 15083.0 92.375153 23780.0 96.969597 1704043.0 101.41349 16609.0 104.284828 22453.0 125.035797 2544313.0 136.206985 20307.0 150.98053 93332.0 176.995926 568578.0 195.006531 2305920.0 211.85582 16306.0 213.005646 20590.0 278.043213 24394.0 298.138275 18102.0 321.049347 3802630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125419 PEPMASS=229.6 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=minocycline///MinocyclineHCl///minocycline(1-)///minocycline hydrochloride///Minocycline///minocycline zwitterion CollisionEnergy:205060 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(=N)O)C(=O)C3(O)C(O)=C1C2=O INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125419 SCANS=22983 53.002541 3578.0 55.018181 3548.0 58.065559 45580.0 66.770103 2587.0 68.433411 3018.0 68.993683 4349.0 68.997459 81853.0 70.065277 6031.0 71.01281 3094.0 71.073189 22121.0 72.044724 68514.0 73.974052 3602.0 74.060081 3761.0 81.057167 6253.0 82.065353 13635.0 84.044403 14468.0 84.08094 202491.0 86.060051 12555.0 92.406059 3838.0 94.065247 5761.0 96.08033 4457.0 98.053322 5177.0 98.060051 110822.0 100.556877 4875.0 101.340393 2581.0 107.564484 13709.0 108.553917 2813.0 109.307114 3022.0 118.052132 3445.0 119.565117 4967.0 121.561958 4648.0 125.023712 3072.0 126.05545 35148.0 127.058403 3659.0 127.562149 11876.0 128.047806 11775.0 128.570221 6503.0 129.055634 11617.0 132.050156 5512.0 133.562027 5890.0 134.048111 4102.0 135.056198 9739.0 135.067352 13752.0 135.559631 40532.0 136.064331 3263.0 136.075226 20738.0 136.567673 116454.0 137.069565 5504.0 137.083527 12012.0 138.031036 4184.0 140.047943 12463.0 141.055679 13714.0 141.559174 11495.0 142.044983 5166.0 142.567307 16965.0 142.579453 20126.0 143.053085 15902.0 143.557556 10485.0 144.564743 3431.0 146.04837 4288.0 147.559464 4284.0 147.571136 14936.0 148.567612 5416.0 149.052902 13832.0 149.065445 17061.0 149.557327 12583.0 150.054749 5987.0 150.09079 12654.0 150.56456 30776.0 150.577103 16040.0 151.080124 15029.0 154.047363 15270.0 155.053177 12250.0 155.064941 13629.0 155.568542 11653.0 156.04277 4857.0 156.072601 11394.0 156.565384 12371.0 156.57692 177251.0 157.078339 19798.0 157.566513 4293.0 158.069916 23896.0 158.088394 5567.0 160.057907 4684.0 160.07518 5583.0 162.055054 4719.0 162.072159 6407.0 162.564163 5600.0 162.576965 51148.0 163.049469 3900.0 163.062881 17576.0 163.080185 11615.0 163.584229 15676.0 164.070663 14798.0 164.088196 73848.0 164.573883 19076.0 164.589584 10959.0 165.078125 81477.0 165.582138 206250.0 166.025848 4332.0 166.084244 22838.0 167.034073 4616.0 167.566528 4008.0 168.042252 3355.0 168.545502 4833.0 168.577316 3920.0 169.049622 12708.0 169.062866 17725.0 170.087952 5829.0 170.561554 23423.0 170.573929 8324.0 172.086105 5204.0 172.589325 6947.0 173.093781 28016.0 174.054169 17413.0 175.061813 10835.0 175.535767 6362.0 175.552063 3081.0 176.070679 15140.0 176.559341 5469.0 176.574524 118577.0 177.047943 10026.0 177.076996 21272.0 177.582779 10703.0 179.580246 6634.0 182.555893 13666.0 183.047852 17804.0 183.062836 5622.0 184.086334 58774.0 184.559326 11092.0 184.586914 4912.0 185.449493 3287.0 185.579239 7180.0 186.053299 6231.0 187.062836 5229.0 188.070389 57332.0 189.077408 40281.0 190.067337 13361.0 190.085724 16802.0 190.572113 73613.0 191.072983 13909.0 196.059479 4353.0 197.058319 6603.0 198.083389 37723.0 198.557281 3417.0 198.585129 3825.0 199.576859 37783.0 200.077774 5179.0 201.041763 19924.0 201.07785 30713.0 202.047974 13231.0 202.085114 21881.0 203.05719 3804.0 203.093674 13843.0 204.064392 7048.0 204.100845 14916.0 204.569855 27850.0 205.069168 3115.0 205.558899 3298.0 206.061966 4419.0 207.088425 32855.0 207.589905 5290.0 212.080673 6109.0 213.574432 474906.0 214.052139 6259.0 214.075653 61045.0 215.056732 44471.0 216.064819 56965.0 216.099152 4051.0 217.072342 6737.0 218.0802 15927.0 220.09523 3058.0 221.086136 2723777.0 221.587631 403530.0 222.579453 70372.0 223.080429 6845.0 227.057724 4933.0 227.093475 10636.0 228.063675 3407.0 229.072952 22369.0 229.107483 4713.0 229.234726 4987.0 230.091614 471027.0 230.592926 71344.0 232.09581 5399.0 233.066711 5194.0 235.082489 4195.0 239.09346 6127.0 240.06395 4807.0 240.10022 4164.0 241.072433 4973.0 241.1082 3712.0 242.078094 4021.0 242.117142 12961.0 243.08754 4928.0 244.095734 25587.0 244.129028 4741.0 245.103317 4823.0 251.09343 3759.0 254.078232 5060.0 255.052094 15207.0 255.088165 22951.0 256.095673 6601.0 257.071075 8729.0 257.103424 28401.0 258.078461 3873.0 258.108978 20854.0 259.120331 3408.0 260.126984 3861.0 267.087708 10607.0 268.0961 5533.0 269.067963 2965.0 269.103241 6562.0 270.074463 14054.0 270.111206 12292.0 271.081757 6522.0 272.126923 19107.0 273.064331 11171.0 273.098846 75280.0 274.105743 13720.0 281.103424 12082.0 283.083435 18318.0 284.126495 5734.0 285.099091 63761.0 285.132416 6370.0 286.10498 19765.0 288.122559 41638.0 297.098572 12393.0 298.104706 10989.0 299.11087 4239.0 300.122681 55679.0 301.124451 4282.0 308.090149 5435.0 309.098785 16795.0 311.077087 5547.0 312.119751 4957.0 322.072449 4824.0 324.123566 5550.0 325.056671 67542.0 325.094635 15839.0 326.099152 5569.0 327.107819 5121.0 336.085663 3707.0 337.092682 12644.0 339.072327 4675.0 341.122009 4167.0 353.087067 7005.0 356.111877 7161.0 367.070251 3507.0 398.118896 4468.0 441.163513 3449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125420 PEPMASS=458.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=minocycline///MinocyclineHCl///minocycline(1-)///minocycline hydrochloride///Minocycline///minocycline zwitterion CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(=N)O)C(=O)C3(O)C(O)=C1C2=O INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125420 SCANS=22984 58.003929 2184.0 58.06554 23232.0 84.080803 12971.0 98.060013 56797.0 104.31353 3421.0 110.720734 2321.0 126.054573 13612.0 154.049713 6398.0 164.07074 3262.0 165.078476 3304.0 167.033478 2803.0 167.22554 2754.0 184.031387 2913.0 187.062668 12066.0 188.069672 5916.0 189.077942 14993.0 202.049866 11305.0 202.085663 4207.0 215.057281 77247.0 216.065231 4390.0 216.10199 3596.0 217.072983 15112.0 226.086411 3132.0 227.093903 8776.0 229.072128 2704.0 230.080795 22907.0 233.067719 12309.0 238.08699 3345.0 239.093445 4179.0 255.089615 4226.0 257.104004 4513.0 267.08844 16169.0 268.060486 5976.0 269.068848 5572.0 270.113251 5193.0 272.127045 12168.0 279.087891 5922.0 283.083405 162792.0 285.101135 4045.0 288.124542 3804.0 291.089508 4972.0 294.110016 2904.0 297.101318 3070.0 298.106781 14594.0 300.122772 5899.0 307.082886 5384.0 309.098938 11472.0 322.069824 4825.0 324.123444 5847.0 325.092102 5978.0 335.078674 5401.0 337.093903 92565.0 350.104828 3321.0 352.116394 31612.0 353.088013 11421.0 363.071289 3651.0 365.089905 11262.0 367.16629 4483.0 368.112976 3545.0 441.164642 562317.0 458.191071 56145.0 459.175262 25396.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125421 PEPMASS=456.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=minocycline///MinocyclineHCl///minocycline(1-)///minocycline hydrochloride///Minocycline///minocycline zwitterion CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(=N)O)C(=O)C3(O)C(O)=C1C2=O INCHI=InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27,29-30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 INCHIAUX=DYKFCLLONBREIL-KVUCHLLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125421 SCANS=22985 51.017052 2780.0 60.55563 2173.0 65.129204 2405.0 71.950272 2379.0 82.425652 3002.0 84.008873 2895.0 89.680328 2416.0 125.440292 3184.0 137.722916 2287.0 163.002853 3880.0 180.030228 5484.0 195.821045 2820.0 253.074097 9849.0 264.279388 2389.0 268.098145 5140.0 271.084961 5337.0 286.107941 57788.0 336.092346 2746.0 371.161102 37019.0 372.049316 2927.0 378.150665 2490.0 394.091309 5013.0 413.170807 34202.0 439.150299 10309.0 456.176666 15770.0 457.160645 2698.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125422 PEPMASS=444.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-phenylethyl)-4-[(3,4,5-trimethoxyphenyl)methylene]-2-hydroisoquinoline-1, 3-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)N(CCc3ccccc3)C(=O)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-23-16-19(17-24(32-2)25(23)33-3)15-22-20-11-7-8-12-21(20)26(29)28(27(22)30)14-13-18-9-5-4-6-10-18/h4-12,15-17H,13-14H2,1-3H3/b22-15- INCHIAUX=BCUPZIFKDUDMJL-JCMHNJIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125422 SCANS=22986 51.02359 4836.0 53.03904 42768.0 54.80909 2622.0 59.422169 3040.0 65.870247 2487.0 72.728867 2656.0 77.039253 3538.0 79.054527 179228.0 91.054398 15414.0 95.049232 14700.0 103.054153 133198.0 104.303261 4079.0 105.069878 1369435.0 115.05381 11314.0 117.069527 4884.0 119.085609 5756.0 131.530304 2825.0 140.488388 3179.0 152.047302 3762.0 165.069168 6153.0 166.062897 5290.0 166.077072 4477.0 167.070114 11752.0 167.084808 6042.0 177.068649 3668.0 178.077667 15539.0 179.084869 5041.0 181.065079 20011.0 184.095428 3409.0 193.065384 5547.0 194.072815 17180.0 194.297882 2928.0 195.064682 12040.0 195.081848 6062.0 205.064911 17763.0 206.073425 15190.0 207.043655 3559.0 207.081497 4903.0 208.053146 3460.0 208.088165 15720.0 209.059845 31716.0 209.09523 5736.0 211.03717 4121.0 211.075928 13555.0 215.514603 2877.0 220.051834 13834.0 220.075317 3636.0 221.059601 16007.0 222.067398 13498.0 223.075974 21870.0 224.083755 13364.0 233.059921 11589.0 234.068329 25675.0 235.039047 11131.0 235.075012 5261.0 236.046631 6559.0 236.083084 4831.0 237.05484 39559.0 237.09024 14795.0 238.097855 11543.0 239.070312 36768.0 247.039322 4093.0 248.047119 12718.0 249.053192 21472.0 250.062012 28954.0 251.070328 36322.0 252.078995 14683.0 253.083832 3554.0 254.094284 4656.0 260.042084 3097.0 261.053467 21776.0 262.061798 19286.0 263.034515 3733.0 264.040527 13419.0 264.068848 6785.0 265.016266 5700.0 265.049194 174907.0 265.078552 9359.0 266.093994 20496.0 267.064758 41609.0 267.096832 6426.0 271.133606 13457.0 276.100342 5069.0 277.049683 6782.0 278.053558 5851.0 279.064606 118305.0 279.096893 5284.0 280.072571 16337.0 282.089417 26191.0 290.056549 60910.0 291.030731 20527.0 292.060547 5531.0 293.043549 269746.0 294.076202 16922.0 297.111542 94414.0 307.058319 3733.0 308.065857 97630.0 309.070831 21098.0 322.10495 5536.0 323.090912 739994.0 324.085907 4177.0 340.117004 17579.0 416.186981 4409.0 444.179962 878769.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125423 PEPMASS=466.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(2-phenylethyl)-4-[(3,4,5-trimethoxyphenyl)methylene]-2-hydroisoquinoline-1, 3-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C2C(=O)N(CCc3ccccc3)C(=O)c3ccccc32)cc(OC)c1OC INCHI=InChI=1S/C27H25NO5/c1-31-23-16-19(17-24(32-2)25(23)33-3)15-22-20-11-7-8-12-21(20)26(29)28(27(22)30)14-13-18-9-5-4-6-10-18/h4-12,15-17H,13-14H2,1-3H3/b22-15- INCHIAUX=BCUPZIFKDUDMJL-JCMHNJIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125423 SCANS=22987 54.580662 2405.0 82.13649 2823.0 82.414528 2887.0 92.395309 2579.0 124.499092 2522.0 158.005722 2696.0 181.009354 2316.0 245.778275 2513.0 321.140442 2455.0 396.342285 2777.0 408.698944 2486.0 409.696655 2428.0 466.162201 366545.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125424 PEPMASS=313.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=e-64c CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCN=C(O)C(CC(C)C)N=C(O)C1OC1C(=O)O INCHI=InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=SCMSYZJDIQPSDI-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125424 SCANS=22988 52.388142 2117.0 55.2495 2403.0 58.02935 3395.0 64.649643 2295.0 66.744789 2272.0 72.008789 4297.0 72.081734 1969.0 74.024643 3923.0 75.067078 1947.0 82.065933 4792.0 85.016869 22760.0 85.065804 45324.0 87.002968 3509.0 87.008614 54593.0 92.38105 3447.0 97.065857 5103.0 99.081161 4423.0 106.993469 2163.0 112.112846 4512.0 114.092484 62091.0 126.092949 2746.0 128.108047 34819.0 129.092285 5497.0 136.215164 2413.0 138.092651 2769.0 140.108139 21268.0 166.160217 10052.0 168.090637 5436.0 181.098343 2740.0 182.154861 10230.0 184.170776 260976.0 196.170654 64924.0 198.957657 2350.0 199.181763 3326.0 211.18103 3389.0 213.197754 23569.0 216.160309 11256.0 221.13031 5103.0 225.160599 14010.0 225.197586 90019.0 232.063141 2270.0 241.192215 51198.0 251.176117 23250.0 269.187836 52756.0 276.888855 3060.0 285.181885 10857.0 313.177002 72144.0 452.591705 2463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125425 PEPMASS=315.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=e-64c CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCN=C(O)C(CC(C)C)N=C(O)C1OC1C(=O)O INCHI=InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=SCMSYZJDIQPSDI-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125425 SCANS=22989 53.00264 3643.0 55.018341 15053.0 55.940491 2892.0 57.033932 12003.0 57.07024 4166.0 60.044941 2789.0 67.05452 2782.0 68.049896 3111.0 68.997437 24087.0 69.070229 256570.0 70.028976 16169.0 71.0131 122773.0 71.016357 2701.0 71.085869 194080.0 72.044777 3370.0 76.498169 2305.0 84.019974 2368.0 84.044548 5590.0 84.081017 16024.0 86.023888 17033.0 86.096619 227212.0 87.007736 15167.0 88.03933 34944.0 88.112244 847708.0 89.023422 84813.0 101.023293 21843.0 104.034058 12819.0 112.075706 4676.0 115.001556 3036.0 122.023453 4907.0 123.013847 2729.0 126.09137 4080.0 131.258881 2173.0 132.028992 98668.0 140.033539 8795.0 142.123291 3533.0 144.029007 63587.0 156.102173 13591.0 156.174957 14603.0 158.045059 17240.0 162.039429 3739.0 172.096695 13660.0 200.091476 250597.0 201.197372 3815.0 209.616562 5166.0 211.180618 3049.0 218.101532 27050.0 228.086456 15982.0 241.191467 3410.0 315.190887 473887.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125426 PEPMASS=337.173 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=e-64c CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCN=C(O)C(CC(C)C)N=C(O)C1OC1C(=O)O INCHI=InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=SCMSYZJDIQPSDI-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125426 SCANS=22990 50.984619 2297.0 82.393333 2388.0 89.703918 2206.0 104.280609 2259.0 106.207611 2394.0 129.228439 2130.0 223.177811 173155.0 233.161606 2445.0 237.173935 2270.0 241.192032 2933.0 263.172211 10020.0 309.178375 9080.0 337.172791 276455.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125427 PEPMASS=359.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=e-64c CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CCN=C(O)C(CC(C)C)N=C(O)C1OC1C(=O)O INCHI=InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1 INCHIAUX=SCMSYZJDIQPSDI-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125427 SCANS=22991 55.778191 2428.0 92.373642 2747.0 95.11409 2127.0 97.594292 2546.0 118.652122 2642.0 126.121323 1979.0 159.972076 2211.0 170.914658 2413.0 201.036362 2772.0 220.632278 2595.0 251.815781 2770.0 341.418243 2665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125428 PEPMASS=768.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125428 SCANS=22992 100.265694 3858.0 181.507095 3266.0 210.822601 3700.0 303.410278 5031.0 331.636902 3429.0 713.685242 4643.0 768.282959 3390607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125429 PEPMASS=768.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125429 SCANS=22993 55.117489 3205.0 63.852268 3228.0 82.403427 4070.0 83.717461 3215.0 105.840187 3588.0 118.310928 3301.0 136.219482 3756.0 218.102982 3742.0 458.34671 4006.0 768.282898 3103843.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125430 PEPMASS=746.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125430 SCANS=22994 53.039082 49514.0 61.162331 3638.0 61.99543 3940.0 64.673241 3518.0 66.743843 3778.0 80.049667 29003.0 81.033836 7444.0 91.054283 16320.0 92.049667 22540.0 93.160439 4664.0 95.049393 26526.0 104.285858 5314.0 105.033524 557842.0 107.06041 246909.0 109.067863 5474.0 109.076042 151485.0 109.089256 4454.0 118.004059 4955.0 118.190971 4114.0 125.070793 65879.0 126.072823 3902.0 128.061295 3807.0 131.049026 8014.0 135.055267 517052.0 141.070099 18014.0 147.043884 17921.0 147.055527 27111.0 152.062027 552641.0 153.719498 4156.0 159.114777 4187.0 161.2966 4245.0 162.919113 4227.0 165.069885 622454.0 166.077728 217886.0 167.085541 3650924.0 169.064224 19138.0 169.077774 8429.0 181.032043 4165.0 195.091644 41020.0 196.076935 4286.0 197.070999 103764.0 197.107025 5302.0 222.078293 7646.0 223.086899 53678.0 225.090149 16144.0 234.055313 4325.0 239.083282 5222.0 247.122757 17629.0 251.080444 6351.0 256.110443 14900.0 263.040955 5287.0 273.139282 17817.0 275.117462 301398.0 282.113922 6626.0 284.105682 4160.0 301.132904 9421.0 311.117493 7539.0 313.097015 7170.0 329.12793 292618.0 340.14325 5707.0 358.154419 1121535.0 367.923798 4957.0 430.190765 68701.0 433.154633 64485.0 523.200562 160424.0 552.227478 594581.0 624.264221 40385.0 746.29541 30640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125431 PEPMASS=790.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125431 SCANS=22995 61.987881 6164.0 66.747177 6419.0 72.792686 3495.0 73.957474 3655.0 82.406868 4528.0 127.262123 3323.0 133.040848 87207.0 154.626648 3857.0 159.02002 39052.0 165.071075 105949.0 167.086746 787530.0 194.097549 13958.0 222.093002 5389.0 248.072296 19010.0 295.342346 3988.0 303.448578 7590.0 313.135498 6841.0 339.113739 4798.0 382.119446 29717.0 408.098846 307146.0 422.633606 3572.0 550.214783 15439.0 576.193237 562687.0 744.288208 302316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125432 PEPMASS=746.301 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125432 SCANS=22996 53.039059 54537.0 65.039009 4865.0 77.038788 7129.0 80.049637 29776.0 86.39019 3900.0 91.054237 21442.0 92.049461 25453.0 92.385201 7355.0 95.049004 10140.0 105.03347 799799.0 107.060318 339823.0 109.075974 204057.0 109.08252 4893.0 119.048943 9264.0 125.070778 57855.0 131.049362 19004.0 135.055191 657445.0 141.069946 19426.0 146.061188 4272.0 147.043564 29355.0 147.055313 39006.0 148.087418 33403.0 152.061935 787759.0 161.071518 13361.0 165.069824 879336.0 166.077606 299232.0 166.09404 5623.0 167.085419 5030560.0 167.644974 4389.0 169.061432 30266.0 169.076538 22087.0 179.05925 5525.0 195.091797 67667.0 196.0755 6108.0 197.070724 141152.0 197.10759 4490.0 223.086212 73025.0 225.090179 6681.0 234.055405 19504.0 239.082382 5138.0 241.097931 5802.0 247.122772 8762.0 251.081314 17605.0 256.111237 22997.0 258.113983 8725.0 268.106476 4250.0 273.138489 23587.0 275.117432 404298.0 276.694977 4654.0 282.117096 5248.0 283.121033 15658.0 301.133453 25968.0 311.119598 6450.0 329.127686 416960.0 355.145355 9261.0 358.154358 1641140.0 388.762878 4732.0 417.160217 8375.0 430.190613 97116.0 433.154633 89559.0 523.201355 231753.0 552.2276 785953.0 583.257996 5589.0 624.265686 41319.0 638.233215 4329.0 709.305298 4612.0 746.299377 6362.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125433 PEPMASS=790.292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125433 SCANS=22997 57.41494 3048.0 100.132057 3237.0 112.985352 6310.0 133.040848 44044.0 159.020569 5717.0 165.071121 55995.0 167.086716 329715.0 179.076431 3460.0 214.196243 3556.0 248.070435 4802.0 382.118744 6716.0 384.508118 3137.0 408.099243 106740.0 408.155212 5196.0 576.193848 191976.0 744.289185 94942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125434 PEPMASS=744.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125434 SCANS=22998 53.184872 3869.0 60.11179 3674.0 60.5434 4343.0 68.830276 3517.0 104.293114 4151.0 133.040756 144622.0 159.020401 47522.0 165.055023 9097.0 165.071106 312968.0 167.086761 1533970.0 174.723969 3892.0 194.097946 20855.0 220.076843 3921.0 248.072052 24524.0 272.108246 5767.0 296.108673 7005.0 302.056549 4054.0 313.134766 5623.0 337.098206 6211.0 339.113068 16311.0 356.141083 15630.0 382.119751 147234.0 408.09906 1115204.0 550.21582 53245.0 576.193054 935904.0 744.287109 258055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125435 PEPMASS=744.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-{N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl]carbamoyl}-5-(2,2-diphenylac etylamino)phenyl)-2,2-diphenylacetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N=C(O)C(c3ccccc3)c3ccccc3)cc(N=C(O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1 INCHI=InChI=1S/C50H39N3O4/c54-45(36-16-6-1-7-17-36)31-28-35-26-29-42(30-27-35)51-48(55)41-32-43(52-49(56)46(37-18-8-2-9-19-37)38-20-10-3-11-21-38)34-44(33-41)53-50(57)47(39-22-12-4-13-23-39)40-24-14-5-15-25-40/h1-34,46-47H,(H,51,55)(H,52,56)(H,53,57)/b31-28+ INCHIAUX=MBRSOBQUDHHCPM-CCFHIKDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125435 SCANS=22999 56.62545 3364.0 60.906281 3588.0 73.97229 4492.0 75.449371 4011.0 95.782562 4085.0 104.311722 4889.0 105.850868 3614.0 120.106102 3720.0 133.040741 141322.0 136.236664 3574.0 159.020294 49157.0 165.071091 279901.0 167.086777 1560113.0 194.097641 15769.0 220.076569 5661.0 222.092819 8459.0 248.071854 22590.0 290.034424 3602.0 296.107544 6543.0 312.103271 4954.0 313.135895 4205.0 339.115143 19059.0 349.347351 3459.0 356.140106 13095.0 365.097534 4279.0 382.119934 121965.0 382.170898 7355.0 408.099121 883076.0 480.75119 3730.0 550.213257 52307.0 576.193604 748773.0 744.288208 222994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125436 PEPMASS=128.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125436 SCANS=23000 53.68626 11507.0 54.118969 10945.0 82.029617 80595.0 128.035522 1564373.0 128.096527 13122.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125437 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125437 SCANS=23001 56.050179 156274.0 78.997688 51084.0 82.388527 15686.0 84.045013 3740755.0 84.081337 612705.0 88.953056 15856.0 97.008049 233063.0 112.513763 9913.0 120.023903 48284.0 130.050034 305775.0 130.086304 119542.0 141.252853 11235.0 144.077637 12200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125438 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125438 SCANS=23002 58.0294 228536.0 59.01342 734597.0 74.024437 19976.0 82.029823 13382.0 84.045113 81396.0 85.029251 10387.0 88.372437 11224.0 88.861053 10575.0 88.97718 10695.0 98.02478 22707.0 98.061157 25317.0 100.040298 49927.0 100.076881 434870.0 102.056168 1790222.0 104.288879 16771.0 118.656151 11881.0 126.05603 88927.0 128.035477 1579042.0 136.212173 13024.0 144.066864 429457.0 146.046158 163604.0 170.046127 336206.0 188.056702 557817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125439 PEPMASS=369.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1OC INCHI=InChI=1S/C18H14N2O7/c1-25-14-7-6-10(9-15(14)26-2)16-12(18(22)27-19-16)8-11-4-3-5-13(17(11)21)20(23)24/h3-9,21H,1-2H3/b12-8- INCHIAUX=AHKXUFFQFOXIMN-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125439 SCANS=23003 65.998154 14286.0 66.751907 4020.0 67.018387 3424.0 68.995148 4231.0 69.034264 3973.0 78.034668 3151.0 82.406227 3074.0 90.034782 6984.0 95.013344 6714.0 102.03508 31223.0 103.030029 12273.0 104.013474 3376.0 104.02681 7223.0 104.297707 3276.0 106.029907 3396.0 107.013657 13967.0 108.021027 3464.0 108.990982 12090.0 111.008522 3687.0 118.029922 285720.0 118.664009 3836.0 118.673653 3750.0 118.99263 105321.0 123.008926 12738.0 129.021896 13027.0 130.030762 5644.0 132.021561 19051.0 133.016907 62427.0 136.932205 6663.0 138.031525 3855.0 142.992859 5492.0 146.024826 384276.0 146.961121 3901.0 147.020767 5080.0 147.032715 3885.0 148.040451 109420.0 160.027161 3906.0 161.034454 3069.0 162.019714 162081.0 164.92746 13922.0 168.989334 6268.0 170.987244 4403.0 176.022766 3851474.0 177.030563 37290.0 178.014999 6389.0 190.01442 43046.0 192.9897 11985.0 203.009888 12533.0 205.024826 33996.0 206.01181 3900.0 216.925247 3158.0 216.990906 13032.0 220.03894 4722.0 236.03653 3200.0 240.029816 11561.0 248.03862 3709.0 251.058533 5075.0 252.030121 4335.0 254.985199 5042.0 264.031982 5180.0 265.038055 3551.0 267.043304 4039.0 268.025085 12935.0 279.05069 4317.0 281.062897 4079.0 282.98291 13067.0 283.038116 17045.0 294.030853 5075.0 296.01947 14180.0 297.052216 15602.0 304.984894 10118.0 309.052856 7474.0 311.03064 40541.0 322.025116 4105.0 325.046295 39738.0 326.055542 4993.0 328.982544 7172.0 337.048126 14172.0 339.02597 52186.0 341.077759 320579.0 348.977509 6146.0 353.042145 18430.0 354.048889 90047.0 368.979248 182687.0 369.072754 2419666.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125440 PEPMASS=371.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(3,4-dimethoxyphenyl)-4-[(2-hydroxy-3-nitrophenyl)methylene]isoxazol-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1OC INCHI=InChI=1S/C18H14N2O7/c1-25-14-7-6-10(9-15(14)26-2)16-12(18(22)27-19-16)8-11-4-3-5-13(17(11)21)20(23)24/h3-9,21H,1-2H3/b12-8- INCHIAUX=AHKXUFFQFOXIMN-WQLSENKSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125440 SCANS=23004 53.039059 61074.0 55.018299 6284.0 55.16106 2874.0 60.301231 2649.0 60.305439 2256.0 60.415749 2202.0 65.038857 11731.0 66.046738 33859.0 68.997437 9609.0 69.033783 5573.0 77.038918 3774.0 77.237091 2242.0 79.054466 98113.0 81.033463 4988.0 81.07016 17945.0 82.041489 3876.0 86.096588 18335.0 91.054207 4602.0 92.025627 3233.0 92.379669 2502.0 94.041351 63330.0 95.049026 11569.0 98.035957 11712.0 104.291443 2883.0 105.033417 6400.0 105.044533 4610.0 107.012268 3626.0 107.048668 4804.0 109.027977 24074.0 109.064819 47979.0 111.007401 5886.0 112.112038 3135.0 114.127434 15156.0 121.028221 10589.0 122.036079 77992.0 126.031036 33822.0 141.054291 5916.0 154.026321 5062.0 155.070206 53009.0 165.054443 1380943.0 166.058075 3626.0 222.548584 2631.0 241.033478 10196.0 243.050751 10932.0 244.633011 2641.0 270.061218 23761.0 283.531128 2588.0 298.0914 37714.0 353.07782 2986.0 371.180786 44070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125441 PEPMASS=328.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl (2E)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(C#N)C(=O)OC(C)C)c(OC)c1OC INCHI=InChI=1S/C16H19NO5/c1-10(2)22-16(18)12(9-17)8-11-6-7-13(19-3)15(21-5)14(11)20-4/h6-8,10H,1-5H3/b12-8+ INCHIAUX=ZFPMABVFFHSNSY-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125441 SCANS=23005 61.434071 2159.0 62.981998 2554.0 66.740356 2054.0 87.29763 2083.0 92.375763 2279.0 98.983902 2912.0 104.281273 2645.0 118.65609 2766.0 138.298752 2136.0 166.710922 2795.0 183.556198 2138.0 197.021484 2157.0 239.196503 2604.0 286.06778 55575.0 328.114716 185961.0 334.166046 2450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125442 PEPMASS=306.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl (2E)-2-cyano-3-(2,3,4-trimethoxyphenyl)prop-2-enoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C(C#N)C(=O)OC(C)C)c(OC)c1OC INCHI=InChI=1S/C16H19NO5/c1-10(2)22-16(18)12(9-17)8-11-6-7-13(19-3)15(21-5)14(11)20-4/h6-8,10H,1-5H3/b12-8+ INCHIAUX=ZFPMABVFFHSNSY-XYOKQWHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125442 SCANS=23006 60.244499 2412.0 63.77795 2396.0 68.997322 10685.0 69.335983 2634.0 73.950333 3232.0 82.005539 2787.0 89.210617 2604.0 92.371674 2809.0 104.04937 6070.0 104.28154 3289.0 106.041267 10421.0 107.966629 4440.0 115.053886 3568.0 116.049347 23566.0 118.064392 3067.0 120.044617 6258.0 129.057419 4881.0 130.06456 6146.0 132.044342 40092.0 133.027924 10827.0 133.052246 3734.0 134.035904 57890.0 134.060455 6346.0 143.036514 4527.0 144.04422 51068.0 145.052277 2944.0 146.05986 18118.0 147.043579 16944.0 147.067017 22535.0 148.051361 3346.0 149.05986 4281.0 151.075424 3558.0 156.043747 3045.0 157.051895 4428.0 158.023346 9483.0 158.060059 16180.0 159.031677 3480.0 159.067444 3414.0 160.038559 46655.0 161.02301 4749.0 161.044708 3640.0 162.030945 15160.0 162.05397 25905.0 163.023727 2790.0 163.038818 10913.0 163.074875 2613.0 165.054504 15066.0 167.071198 2833.0 172.039032 23830.0 173.046661 4588.0 174.016281 3174.0 174.05452 28359.0 175.038986 19357.0 175.061798 14641.0 176.046249 14827.0 176.070648 9665.0 177.056442 3066.0 178.062057 5561.0 185.04689 3526.0 186.054764 10360.0 187.062256 15447.0 188.033798 265965.0 189.076523 4820.0 190.049561 191783.0 191.033905 4785.0 191.070862 6334.0 198.016006 3911.0 200.034805 21563.0 202.04953 149919.0 203.05751 41474.0 204.064896 11884.0 205.072327 35766.0 215.057449 40100.0 216.028778 621373.0 218.043961 2902.0 218.080734 5567.0 219.065292 38233.0 220.095901 22041.0 221.080719 6125.0 227.968903 3180.0 230.043869 34699.0 231.052185 517256.0 232.058029 6267.0 233.06485 24524.0 234.039764 12520.0 246.075516 1079676.0 249.061996 22931.0 264.085938 618370.0 271.511078 2708.0 306.129578 14506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125443 PEPMASS=283.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125443 SCANS=23007 62.18713 16733.0 63.794731 16770.0 73.951286 18274.0 92.373421 21943.0 97.407997 18203.0 108.020393 1740395.0 126.031036 105273.0 151.026306 16377330.0 151.471725 17597.0 190.477158 16305.0 283.068695 3948289.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125444 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125444 SCANS=23008 55.01862 103590.0 57.03426 189216.0 59.05006 14842.0 61.02911 32461.0 67.302078 5776.0 69.034218 107731.0 71.013512 58174.0 73.029114 124593.0 82.394699 6374.0 85.0289 111512.0 87.044647 11354.0 92.370331 8359.0 97.028801 45178.0 110.03537 145255.0 115.039391 76447.0 128.045609 15751.0 133.04953 195367.0 136.014206 243673.0 136.18602 8613.0 153.040756 1856449.0 154.02475 225849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125445 PEPMASS=283.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125445 SCANS=23009 52.72356 2551.0 57.478939 2433.0 65.998207 3486.0 83.031898 3061.0 96.742119 3337.0 108.020393 571727.0 111.754433 3354.0 117.451523 2709.0 126.031143 25568.0 133.01535 5521.0 136.204941 3217.0 150.896576 5105.0 151.026215 4598349.0 165.041061 4749.0 208.479523 2837.0 218.91951 12444.0 236.931198 3992.0 283.068756 1001435.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125446 PEPMASS=283.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125446 SCANS=23010 54.76289 5560.0 61.45433 4632.0 61.674358 4623.0 63.76828 4962.0 81.542473 5272.0 86.083771 5766.0 92.375832 5714.0 108.020477 539628.0 119.486298 4852.0 126.012016 5468.0 126.030907 30089.0 133.015488 10301.0 151.02623 4745056.0 210.878326 7689.0 283.068604 1032982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125447 PEPMASS=307.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125447 SCANS=23011 53.690369 3552.0 55.0186 18575.0 57.034229 19469.0 58.572182 3576.0 66.725883 3634.0 69.034142 7430.0 69.838493 3246.0 71.078133 3125.0 73.02916 8173.0 73.937134 5751.0 82.082397 3495.0 85.02887 7923.0 85.103043 3644.0 175.022705 1022098.0 192.220779 3743.0 307.064545 892280.0 316.224579 3756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125448 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125448 SCANS=23012 54.941559 2141.0 55.0182 11694.0 57.03397 17660.0 59.049469 2780.0 64.469147 2485.0 69.033737 5494.0 71.013008 3775.0 73.028717 11430.0 82.385429 3598.0 85.028419 10551.0 92.364288 2607.0 97.027931 3946.0 104.265244 2523.0 110.034927 22332.0 115.038322 3610.0 128.045029 2909.0 133.049622 23571.0 136.014053 20723.0 136.189362 2111.0 153.040588 211791.0 154.024658 30216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125449 PEPMASS=307.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)nc(O)nc32)C(O)C1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125449 SCANS=23013 57.034012 3029.0 57.221069 2307.0 58.96067 2324.0 61.01096 3360.0 69.037827 2232.0 149.920593 2412.0 175.022675 192034.0 255.634949 2083.0 284.405396 2442.0 306.870667 2322.0 307.064453 150325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125450 PEPMASS=434.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-chlorophenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DUNAUAIIHKOMFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125450 SCANS=23014 70.574463 2984.0 72.040367 2555.0 84.081398 4321.0 88.262779 2504.0 92.38736 2738.0 98.096336 4753.0 99.787903 3173.0 100.075447 6453.0 101.603859 3473.0 103.054268 3313.0 105.069977 60487.0 118.660728 3542.0 130.06485 3098.0 136.225067 2578.0 158.059723 5369.0 184.100266 5027.0 186.053955 5609.0 216.032425 4556.0 225.137436 3229.0 234.043091 17244.0 237.589264 4929.0 245.127075 11566.0 249.096802 3310.0 252.052826 4198.0 257.128204 32536.0 269.126801 17761.0 285.121674 3959.0 287.105408 4745.0 288.752319 3026.0 299.105621 10285.0 304.003021 3062.0 313.117554 11157.0 315.101105 5214.0 317.115906 4184.0 331.095367 3979.0 333.105896 4586.0 363.04953 6429.0 373.178955 3033.0 416.109283 2794.0 434.122925 2885886.0 434.650665 38188.0 443.156128 19763.0 443.657654 3377.0 454.660767 17780.0 475.151276 5880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125451 PEPMASS=412.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-chlorophenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DUNAUAIIHKOMFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125451 SCANS=23015 56.275242 2361.0 58.065689 3640.0 70.065498 5222.0 72.040443 4627.0 72.044777 97757.0 72.081161 10716.0 73.958633 3054.0 76.141006 2631.0 78.145851 2396.0 86.091248 4975.0 86.09668 94672.0 89.589043 2678.0 92.386269 2448.0 100.075706 342982.0 105.057243 4604.0 128.049393 10360.0 130.064941 70030.0 130.631454 2623.0 130.956787 2628.0 133.052109 53579.0 143.072861 4811.0 146.060013 10640.0 155.060333 75422.0 156.043961 23485.0 157.052353 22673.0 157.075531 3936.0 158.060013 87830.0 158.09642 83491.0 161.047211 11031.0 174.054962 5200.0 183.091782 14071.0 184.099548 117767.0 185.107635 16476.0 186.054504 32280.0 199.050507 2803.0 201.101807 21949.0 208.445221 7416.0 213.138184 15414.0 216.089172 77108.0 227.080551 25948.0 228.08876 4129.0 229.132706 19699.0 245.128235 333501.0 257.128143 347469.0 268.000122 2776.0 285.123047 1011367.0 298.15567 17680.0 303.224548 3517.0 412.104034 5542.0 412.162567 129952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125452 PEPMASS=410.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(2-chlorophenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccccc2Cl)c2ccccc12 INCHI=InChI=1S/C22H22ClN3O3/c1-3-25(4-2)22(29)16-13-21(28)26(19-12-8-5-9-15(16)19)14-20(27)24-18-11-7-6-10-17(18)23/h5-13H,3-4,14H2,1-2H3,(H,24,27) INCHIAUX=DUNAUAIIHKOMFG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125452 SCANS=23016 57.40403 2204.0 57.825191 2672.0 59.590641 2097.0 63.674278 2031.0 87.699303 2483.0 104.310593 2999.0 126.011391 25983.0 126.149467 2416.0 128.050461 70830.0 131.037323 2824.0 142.065842 3470.0 144.045868 5214.0 146.061127 4260.0 156.045227 10707.0 157.053513 29775.0 158.009079 2867.0 172.040237 19146.0 174.055527 4819.0 184.040237 91686.0 185.048203 4117.0 213.606628 2686.0 215.118973 4543.0 220.65004 2551.0 229.134766 5563.0 243.113815 70249.0 257.129242 17439.0 259.1091 4767.0 283.108521 24559.0 374.260986 2649.0 410.127808 199996.0 468.027924 2366.0 707.548096 2900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125453 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-alanine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9) INCHIAUX=KTHDTJVBEPMMGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125453 SCANS=23017 58.029442 12241.0 61.98798 49532.0 67.447571 2631.0 86.061096 11572.0 88.040337 3302030.0 99.925613 14024.0 116.929077 2690.0 130.050903 224796.0 132.258881 2344.0 142.803223 2494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125454 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-alanine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9) INCHIAUX=KTHDTJVBEPMMGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125454 SCANS=23018 54.205559 1885.0 55.934761 2028.0 66.470917 2085.0 68.147652 2088.0 71.929604 8078.0 72.937302 8975.0 73.949661 2163.0 74.849083 2048.0 78.997398 2345.0 80.993294 8517.0 86.060181 37041.0 90.055107 519228.0 90.903343 52025.0 90.940613 2566.0 97.007423 7515.0 99.00338 38281.0 103.88665 2311.0 107.949852 2437.0 108.913628 4929.0 114.055023 2986.0 116.899399 2157.0 122.019112 56713.0 124.667084 2062.0 125.961372 2756.0 131.929871 4017.0 132.066055 2565.0 136.204758 2414.0 149.940781 3647.0 150.014023 4574.0 157.962341 2132.0 176.578735 1989.0 184.167816 2354.0 263.897003 1882.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125455 PEPMASS=154.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-alanine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9) INCHIAUX=KTHDTJVBEPMMGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125455 SCANS=23019 55.934872 129468.0 59.315701 2039.0 61.58049 2302.0 61.647491 1936.0 68.942963 26790.0 71.929573 16158.0 71.940437 24542.0 72.937439 74386.0 87.859077 2224.0 89.940071 30245.0 89.950897 2388.0 90.947807 53135.0 92.36676 3200.0 104.276016 2968.0 105.934769 15858.0 107.950447 38606.0 108.958107 4507.0 109.316261 2259.0 111.846619 1900.0 112.967003 9449.0 117.934959 2351.0 117.946068 2529.0 118.943336 9656.0 123.945602 9014.0 125.9608 48223.0 130.965591 2016.0 134.420227 2182.0 135.945328 111044.0 153.955765 73555.0 154.047241 38443.0 158.96138 3472.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125456 PEPMASS=381.193 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[(3-(2-furyl)-1-methylpropyl)amino]methylene}-7-(8-{[(3-(2-furyl)-1-methylp ropyl)amino]methylene}-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphthyl ))-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC(C)CCc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNC(C)CCc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C46H52N2O8/c1-23(2)35-31-19-25(5)37(43(51)39(31)33(41(49)45(35)53)21-47-27(7)13-15-29-11-9-17-55-29)38-26(6)20-32-36(24(3)4)46(54)42(50)34(40(32)44(38)52)22-48-28(8)14-16-30-12-10-18-56-30/h9-12,17-24,27-28,47-48,51-54H,13-16H2,1-8H3/b33-21-,34-22- INCHIAUX=GPYZWDWHQBGWAN-YWQXDYITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125456 SCANS=23020 53.03904 78534.0 55.054649 24788.0 63.514191 2677.0 67.054581 59142.0 70.451393 2974.0 73.95034 2979.0 79.054352 5764.0 80.049568 4746.0 81.033691 1128719.0 81.070023 14361.0 82.036957 24459.0 84.044777 4087.0 91.054153 5817.0 92.376968 3500.0 93.069939 31580.0 95.049187 11002.0 95.085457 106798.0 105.070312 5512.0 110.095871 3295.0 122.096413 4064.0 123.080139 84392.0 138.090897 15443.0 140.106644 48769.0 157.973999 3120.0 183.922684 2963.0 185.096115 3548.0 189.054443 4532.0 199.075104 11308.0 201.797989 2818.0 213.090469 5603.0 214.061417 43317.0 227.070129 45247.0 228.076035 3202.0 235.583374 3819.0 241.087158 4117.0 241.603348 3856.0 242.092926 24025.0 243.097595 25425.0 250.606186 16263.0 258.112061 6863.0 259.118896 21398.0 260.128906 3499.0 311.641754 14617.0 312.65271 6606.0 320.155762 11536.0 372.189911 5595.0 372.678864 3994.0 381.192535 1734268.0 381.694061 410528.0 407.125092 4495.0 413.130951 3448.0 425.136566 16931.0 429.156708 3624.0 437.171783 13200.0 440.122162 12137.0 441.12616 13675.0 441.180908 4402.0 450.146179 3644.0 453.131653 55328.0 454.139313 6651.0 458.164062 13044.0 465.167114 21602.0 467.149536 13883.0 468.155243 120104.0 469.157806 14578.0 470.165833 5999.0 473.193756 23689.0 482.167572 3020.0 483.178802 346516.0 484.183136 49243.0 485.192505 18082.0 500.205994 41775.0 612.300659 4515.0 622.278687 23616.0 624.286316 5275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125457 PEPMASS=761.38 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[(3-(2-furyl)-1-methylpropyl)amino]methylene}-7-(8-{[(3-(2-furyl)-1-methylp ropyl)amino]methylene}-1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphthyl ))-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNC(C)CCc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNC(C)CCc1ccco1)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C46H52N2O8/c1-23(2)35-31-19-25(5)37(43(51)39(31)33(41(49)45(35)53)21-47-27(7)13-15-29-11-9-17-55-29)38-26(6)20-32-36(24(3)4)46(54)42(50)34(40(32)44(38)52)22-48-28(8)14-16-30-12-10-18-56-30/h9-12,17-24,27-28,47-48,51-54H,13-16H2,1-8H3/b33-21-,34-22- INCHIAUX=GPYZWDWHQBGWAN-YWQXDYITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125457 SCANS=23021 53.039009 46147.0 55.01812 3548.0 55.054661 19288.0 67.05452 26652.0 80.049538 14151.0 80.947937 21591.0 81.033699 599404.0 81.069893 6543.0 84.044296 6980.0 85.321098 3541.0 90.976631 32377.0 90.996834 3548.0 93.010162 4015.0 93.069847 15350.0 94.065552 3663.0 95.049141 8451.0 95.085663 57987.0 104.275963 4870.0 105.069603 4763.0 110.096207 4591.0 122.095886 6561.0 123.071114 5211.0 123.080368 109859.0 138.091583 13103.0 140.106827 453098.0 157.102234 5511.0 157.960342 4769.0 161.05899 4652.0 167.025009 3280.0 185.095749 5437.0 189.054565 31211.0 213.090591 8993.0 214.061783 28782.0 215.070465 4042.0 216.065643 5097.0 216.92421 5731.0 225.093216 4257.0 226.952057 8368.0 227.069901 42121.0 228.077713 5518.0 231.101822 6608.0 241.084641 5716.0 242.094955 4780.0 243.103165 34624.0 258.112061 23285.0 263.011353 4087.0 330.94574 4971.0 332.148926 4021.0 333.191956 3781.0 352.897003 15506.0 379.13327 6132.0 380.182556 7187.0 385.14035 5265.0 394.157684 5300.0 397.144745 21936.0 407.127289 18482.0 410.114227 4622.0 411.122711 21123.0 412.166565 19030.0 413.136658 4755.0 423.157501 6171.0 425.141663 68029.0 426.103302 4829.0 426.147644 4130.0 427.114838 8291.0 429.148834 4696.0 431.146179 5172.0 435.124176 20029.0 437.174316 20108.0 439.108124 6334.0 439.158081 16410.0 440.11554 36544.0 441.131165 20981.0 443.14798 5658.0 449.136871 5353.0 450.145233 8738.0 453.132507 162008.0 454.136993 6431.0 455.147858 5359.0 457.202698 6111.0 458.164581 8576.0 465.168121 31854.0 467.14801 73552.0 468.155701 234994.0 469.164001 4876.0 470.167908 15649.0 473.19693 15743.0 482.171509 7359.0 483.179291 522018.0 485.189056 14367.0 500.205841 84519.0 622.278442 985809.0 761.375366 19906.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125458 PEPMASS=227.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-hydroxypropyl)-N'-(3-hydroxypropyl)ethane-1,2-diamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCCO)C(=O)NCCCO INCHI=InChI=1S/C8H16N2O4/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14) INCHIAUX=JPCJYZZUEISJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125458 SCANS=23022 56.976688 1745.0 66.41375 1999.0 66.742592 2497.0 78.332024 2403.0 92.376534 2486.0 118.657494 2240.0 168.657349 2183.0 181.035797 2021.0 184.098892 2715.0 185.927673 3934.0 203.938141 17637.0 208.944229 4088.0 226.953354 8755.0 227.099823 557074.0 229.001221 11032.0 244.669266 2521.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125459 PEPMASS=205.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-hydroxypropyl)-N'-(3-hydroxypropyl)ethane-1,2-diamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCCO)C(=O)NCCCO INCHI=InChI=1S/C8H16N2O4/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14) INCHIAUX=JPCJYZZUEISJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125459 SCANS=23023 53.002739 4134.0 54.42115 2907.0 55.381649 2585.0 55.934799 28771.0 56.01355 76287.0 58.029369 6175.0 58.06559 1891897.0 59.049568 549833.0 72.937317 4607.0 74.023956 239219.0 74.952812 2838.0 75.445892 2660.0 76.075943 88949.0 80.109894 2501.0 84.044579 127027.0 86.060188 448815.0 87.04409 3674.0 90.947937 5577.0 102.054878 119731.0 105.935013 4785.0 113.034531 5499.0 118.943283 3023.0 128.951096 13358.0 130.050064 29188.0 135.699081 2467.0 135.944778 3947.0 137.683029 2718.0 141.065674 99392.0 142.761581 3088.0 149.023315 14249.0 159.076263 85288.0 163.940506 18970.0 169.096893 192110.0 181.951263 11398.0 185.128983 2518.0 186.956314 3125.0 187.107468 1877948.0 205.118103 174112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125460 PEPMASS=249.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-hydroxypropyl)-N'-(3-hydroxypropyl)ethane-1,2-diamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCCO)C(=O)NCCCO INCHI=InChI=1S/C8H16N2O4/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14) INCHIAUX=JPCJYZZUEISJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125460 SCANS=23024 53.69566 2077.0 58.991039 4615.0 68.995453 23358.0 80.343521 1842.0 80.524147 1913.0 86.534843 1880.0 102.056168 8243.0 104.295319 2651.0 112.985497 85338.0 113.705193 2182.0 114.259178 1968.0 118.66713 2898.0 128.393814 2003.0 146.370087 2603.0 148.028198 1920.0 152.978424 4613.0 154.973526 32701.0 203.104248 14656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125461 PEPMASS=203.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-hydroxypropyl)-N'-(3-hydroxypropyl)ethane-1,2-diamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(NCCCO)C(=O)NCCCO INCHI=InChI=1S/C8H16N2O4/c11-5-1-3-9-7(13)8(14)10-4-2-6-12/h11-12H,1-6H2,(H,9,13)(H,10,14) INCHIAUX=JPCJYZZUEISJGO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125461 SCANS=23025 50.016239 1975.0 63.463661 1913.0 72.04512 21306.0 74.060783 26313.0 82.408493 1918.0 96.886223 1860.0 101.721733 1943.0 102.055923 47531.0 104.29863 2477.0 113.828537 2170.0 203.103882 51091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125462 PEPMASS=262.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl (2Z)-3-(3,4-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1 INCHI=InChI=1S/C14H15NO4/c1-4-19-14(16)11(9-15)7-10-5-6-12(17-2)13(8-10)18-3/h5-8H,4H2,1-3H3/b11-7- INCHIAUX=PRSFEPRXXOXYKF-XFFZJAGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125462 SCANS=23026 51.971352 2347.0 56.965061 2375.0 59.887661 2110.0 64.855347 3095.0 68.252739 2450.0 68.887337 2034.0 91.054237 5391.0 103.054047 21177.0 105.069794 4472.0 115.054291 14559.0 116.04895 7258.0 117.057114 15289.0 118.04158 3859.0 119.049141 4050.0 124.051933 3556.0 128.049438 17033.0 130.028519 12943.0 130.065048 14754.0 131.049133 11685.0 131.668381 2539.0 132.044266 3313.0 133.064209 9956.0 139.075424 11179.0 143.036301 14164.0 144.044586 23227.0 145.052338 46263.0 145.064804 4215.0 146.035828 12557.0 146.060165 11800.0 147.043884 4150.0 148.051743 12807.0 151.074921 3684.0 156.044098 12182.0 157.052124 43130.0 158.02356 17709.0 158.059387 30508.0 160.039307 12293.0 161.059448 35435.0 163.059036 8314.0 163.074982 11186.0 166.085815 12479.0 171.031479 3628.0 172.039276 25887.0 173.046616 166786.0 173.06369 5773.0 174.054276 2771.0 175.061966 9837.0 176.033859 13420.0 185.04686 65483.0 186.054489 11970.0 188.070175 291736.0 189.054916 21471.0 189.072784 4148.0 190.049179 3706.0 190.083054 2886.0 191.052704 5256.0 191.070877 13758.0 200.034485 2733.0 201.041672 90202.0 206.080688 15340.0 216.065079 503876.0 219.049423 39257.0 234.075485 356212.0 262.104889 141529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125463 PEPMASS=261.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl (2Z)-3-(3,4-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1 INCHI=InChI=1S/C14H15NO4/c1-4-19-14(16)11(9-15)7-10-5-6-12(17-2)13(8-10)18-3/h5-8H,4H2,1-3H3/b11-7- INCHIAUX=PRSFEPRXXOXYKF-XFFZJAGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125463 SCANS=23027 72.400757 2218.0 79.496681 2812.0 81.612694 2419.0 84.959671 5123.0 89.038528 10631.0 91.054466 8677.0 97.598686 2632.0 103.054039 17859.0 116.049347 80129.0 117.033478 13036.0 117.069733 2408.0 118.06498 24324.0 119.048668 12023.0 123.043991 4351.0 128.048843 9133.0 130.028595 4182.0 134.059753 14319.0 135.043777 10442.0 138.066055 2967.0 139.075821 3439.0 144.044128 164745.0 145.028397 21341.0 145.051666 10385.0 145.064072 4025.0 146.059784 54341.0 147.043732 10837.0 156.04393 3429.0 158.023376 26707.0 158.059906 3343.0 160.038666 2605.0 160.075424 3929.0 161.023193 3597.0 162.054733 98878.0 163.038712 18042.0 170.02272 12937.0 172.038986 354530.0 173.04689 10782.0 174.054871 49291.0 184.075958 4085.0 185.046555 5407.0 185.432587 2760.0 186.018799 18658.0 186.054688 10292.0 187.062332 17415.0 188.034088 12122.0 188.070404 26293.0 189.077866 36777.0 190.049423 127727.0 191.03302 15552.0 200.033722 23186.0 200.069687 9045.0 201.042084 3304.0 202.050613 8677.0 212.071426 3015.0 216.064987 46340.0 218.044403 135828.0 218.080643 4659.0 230.080841 19522.0 232.060486 9609.0 233.06781 247943.0 246.075851 42534.0 261.09903 874667.0 269.375824 2393.0 343.031708 2685.0 429.837708 2582.0 517.159058 2868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125464 PEPMASS=169.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,6-Dimethoxy-4-methylphenol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C)cc(OC)c1O INCHI=InChI=1S/C9H12O3/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5,10H,1-3H3 INCHIAUX=ZFBNNSOJNZBLLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125464 SCANS=23028 53.039009 18845.0 55.018261 14951.0 65.03894 64846.0 67.054543 33331.0 68.997543 2964.0 69.033943 9250.0 79.05442 127000.0 81.033684 3309.0 81.070084 398162.0 83.318542 2130.0 83.466621 2387.0 84.9599 4024.0 86.955887 31351.0 86.963966 12885.0 91.054268 279559.0 94.041321 131090.0 94.518608 2392.0 95.049149 26610.0 105.033188 3963.0 106.041054 3946.0 107.049004 171606.0 109.064667 1088305.0 111.044243 5278.0 113.963417 5570.0 119.060287 29356.0 123.080429 4521.0 124.051826 9603.0 126.06311 3293.0 137.059509 850642.0 154.05835 5361.0 156.545013 2257.0 169.049911 5309.0 169.085571 119254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125465 PEPMASS=271.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Estrone-d4 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 INCHIAUX=DNXHEGUUPJUMQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125465 SCANS=23029 55.01836 3691.0 55.054588 3645.0 55.624668 3431.0 67.054626 19591.0 68.698174 2404.0 69.070099 5317.0 71.049393 26190.0 73.94812 3157.0 79.054413 30055.0 81.070038 75783.0 84.959892 9616.0 85.065193 12186.0 91.054398 18373.0 92.369652 3505.0 93.069939 35950.0 95.085579 17821.0 105.069862 50430.0 107.048988 29957.0 107.085533 38063.0 109.10096 11126.0 111.080772 4401.0 115.054337 5940.0 115.644043 2415.0 117.069763 12433.0 121.064461 16452.0 121.10154 5035.0 129.069595 4941.0 131.049164 13571.0 131.085312 39114.0 133.064728 508171.0 141.069519 21396.0 143.086594 2852.0 144.057098 25776.0 145.064713 64543.0 145.101242 2868.0 147.080414 17390.0 153.069458 5072.0 155.086151 3755.0 157.049622 6218.0 157.064697 417544.0 159.080322 419129.0 165.069977 10067.0 167.08551 11160.0 169.076996 4620.0 169.100922 4397.0 171.080368 28153.0 172.088623 3649.0 172.877594 2848.0 173.095551 21222.0 179.085236 31702.0 181.064621 4523.0 182.072739 15278.0 183.08049 57276.0 184.088303 5107.0 185.096207 33107.0 196.087814 4771.0 197.075394 5992.0 197.095886 150772.0 198.103928 43030.0 201.127182 46742.0 209.097168 7851.0 211.111298 46830.0 212.119324 4940.0 213.127213 65364.0 224.118851 3538.0 225.127411 3948.0 238.135849 4862.0 253.158371 373515.0 271.116119 8587.0 271.168671 312230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125466 PEPMASS=253.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Estrone-d4 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O INCHI=InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3 INCHIAUX=DNXHEGUUPJUMQT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125466 SCANS=23030 55.054729 3276.0 66.731117 2490.0 67.054527 19324.0 69.070221 3569.0 78.13855 2192.0 79.054413 18537.0 81.070107 48030.0 81.738167 2534.0 91.054298 9517.0 93.069977 27769.0 95.085518 20077.0 98.98407 16166.0 104.265953 2605.0 105.069771 12467.0 105.369766 2365.0 107.049103 14176.0 107.085403 25142.0 109.101059 5580.0 117.069458 4199.0 121.064407 15248.0 121.100662 5386.0 131.085297 5715.0 133.064743 48440.0 137.369476 2242.0 143.085983 2417.0 144.056351 3033.0 145.064682 42319.0 145.101669 3523.0 147.080444 2613.0 155.085464 2720.0 157.064713 332971.0 157.946884 2849.0 159.08049 90591.0 159.116699 2641.0 165.069519 9701.0 167.084915 9177.0 171.080139 14622.0 173.095749 5128.0 179.085327 30878.0 181.065063 8907.0 182.072495 14063.0 183.080154 45508.0 184.087799 4532.0 185.096313 17552.0 191.69162 2300.0 196.088058 3158.0 197.095932 142807.0 198.10379 74577.0 209.095795 13425.0 210.104263 2529.0 211.111389 45479.0 212.120132 5230.0 225.127045 14078.0 238.133041 3379.0 253.158325 541369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125467 PEPMASS=429.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Amorphigenine Hydrochloride CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)(Cl)CO)O4 INCHI=InChI=1S/C23H23ClO7/c1-23(24,10-25)19-7-13-14(30-19)5-4-11-21(26)20-12-6-16(27-2)17(28-3)8-15(12)29-9-18(20)31-22(11)13/h4-6,8,18-20,25H,7,9-10H2,1-3H3 INCHIAUX=AQQDFSBZRFNIRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125467 SCANS=23031 53.039001 16989.0 55.018318 7293.0 65.038986 4150.0 66.046654 4873.0 68.198059 3044.0 68.933907 3029.0 71.49469 3007.0 77.038933 3474.0 78.04631 3580.0 79.054398 46836.0 80.086403 3026.0 81.070053 5583.0 88.376022 3287.0 91.054153 31638.0 93.06945 4476.0 94.041039 15931.0 95.013107 3224.0 95.049133 12160.0 96.056664 5616.0 101.259247 2845.0 103.053947 16822.0 103.489906 2625.0 105.033363 11474.0 105.069557 7259.0 107.049057 49722.0 108.056824 37042.0 109.028687 5201.0 109.057343 2594.0 109.064743 26794.0 111.008179 3219.0 115.054077 23039.0 115.741096 2877.0 117.069702 25033.0 118.041 7153.0 119.049042 4533.0 120.020203 5428.0 121.064453 43946.0 122.036613 7352.0 124.051697 81154.0 125.059311 14773.0 126.030746 7375.0 128.061127 6025.0 129.069641 11308.0 131.04863 7303.0 131.085236 13644.0 133.027542 3957.0 133.064529 49082.0 134.071716 3931.0 135.043793 35227.0 135.080307 5047.0 136.05188 28462.0 136.184952 3734.0 137.058868 5730.0 139.075104 150432.0 141.033463 4644.0 141.069641 14176.0 141.165344 3310.0 144.056442 5965.0 145.064545 26803.0 146.072174 4720.0 147.043625 22951.0 148.051331 33313.0 149.059723 23787.0 150.067444 11709.0 151.075073 134213.0 152.046585 4466.0 153.053772 3639.0 153.069183 13806.0 154.077301 5128.0 154.639435 3296.0 155.070023 12674.0 155.085251 28795.0 157.064392 5227.0 159.044113 6877.0 159.080353 27325.0 160.050201 2928.0 161.024689 3548.0 161.059525 48703.0 162.067169 51894.0 163.038406 13520.0 163.074753 3078.0 165.054321 5608.0 165.068512 17134.0 165.090698 34090.0 167.070145 98414.0 168.056778 4717.0 169.064743 44099.0 169.126144 3636.0 170.072144 26854.0 173.060059 34048.0 174.066986 35451.0 175.038788 11097.0 176.046906 24370.0 177.054367 164848.0 178.062317 18100.0 179.069962 90969.0 181.04866 4371.0 181.064941 4829.0 183.080826 29282.0 184.088257 5161.0 185.058929 3417.0 185.373215 2966.0 187.074905 21870.0 189.054657 3199.0 190.24498 3199.0 191.069916 310396.0 192.077713 361241.0 193.084717 36043.0 194.072174 11486.0 197.059647 19058.0 198.0672 247057.0 199.074875 4549.0 201.054276 61593.0 202.061829 5550.0 205.045288 5673.0 206.994537 2832.0 207.019348 3209.0 211.074951 112211.0 212.082535 22756.0 219.064285 6955.0 220.072678 5364.0 223.051422 58573.0 226.061005 6580.0 229.041565 21036.0 237.03093 62985.0 239.071426 4703.0 247.051422 331371.0 275.046265 46156.0 309.074432 5204.0 321.111847 3561.0 337.104797 3066.0 401.114075 88819.0 411.100342 6589.0 429.108917 1043626.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125468 PEPMASS=165.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lumazine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nccnc2n1 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125468 SCANS=23032 67.029808 169937.0 70.941116 11091.0 85.040253 507255.0 93.008904 356933.0 93.919098 12242.0 94.04052 714345.0 95.024239 19236.0 96.056122 438383.0 96.062698 22910.0 99.346397 12012.0 104.266411 11981.0 111.019402 26877.0 112.050873 734535.0 113.034897 89835.0 119.035553 15003.0 120.019814 60792.0 122.035454 85712.0 129.0298 59884.0 137.046173 17044.0 138.029877 2487923.0 140.045441 115047.0 147.030319 69792.0 148.014389 77477.0 165.040787 4965650.0 166.024719 1797754.0 172.001602 12354.0 183.105927 11820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125469 PEPMASS=163.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lumazine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nccnc2n1 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125469 SCANS=23033 57.791851 9034.0 60.552509 9861.0 92.025368 60485.0 92.373207 10759.0 99.13015 10068.0 118.652527 10526.0 119.036003 19464.0 120.020607 859231.0 121.623619 8834.0 156.271011 9035.0 163.026489 4510257.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125470 PEPMASS=165.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lumazine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nccnc2n1 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125470 SCANS=23034 56.96553 4886.0 58.846088 4927.0 66.53997 4179.0 66.731056 4906.0 67.029663 61273.0 69.009071 5704.0 79.709229 4475.0 85.040199 230409.0 93.008743 140234.0 94.040459 284866.0 96.056068 161226.0 112.050819 268729.0 113.034767 29161.0 120.019234 16597.0 122.034897 30050.0 129.02948 19514.0 136.175781 5075.0 138.029755 944667.0 140.045303 33907.0 147.029968 24330.0 148.013885 8994.0 152.744781 4535.0 165.040665 1862162.0 166.024567 644078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125471 PEPMASS=163.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Lumazine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nccnc2n1 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125471 SCANS=23035 50.619438 3590.0 60.69239 3889.0 66.094749 3594.0 66.73764 4393.0 90.277786 4050.0 92.02523 14915.0 92.3731 3885.0 98.420761 3835.0 104.198334 4289.0 104.279907 4422.0 107.273178 4052.0 118.646393 7037.0 119.036697 6349.0 120.020348 334911.0 124.519951 3455.0 131.853943 3927.0 133.79184 3488.0 142.73526 3857.0 162.893265 20177.0 163.02623 1777973.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125472 PEPMASS=187.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Lumazine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nccnc2n1 INCHI=InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12) INCHIAUX=UYEUUXMDVNYCAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125472 SCANS=23036 55.935188 89071.0 58.827492 4121.0 60.580608 4196.0 72.93779 19134.0 73.941017 4709.0 74.953552 8125.0 81.087593 4637.0 83.086182 25984.0 88.022133 60301.0 89.759811 4335.0 90.948196 33790.0 104.274193 4361.0 105.935204 18988.0 108.016068 4517.0 109.955902 4557.0 113.964058 5616.0 116.952042 17217.0 117.959892 8989.0 118.942596 9354.0 118.967659 48335.0 123.945847 17406.0 128.950943 8664.0 134.962143 10090.0 135.944946 9242.0 136.19397 5855.0 146.961563 10220.0 153.956284 4783.0 163.94072 34511.0 163.964417 6602.0 176.980789 9872.0 181.950943 25548.0 186.966476 9638.0 187.021835 18436.0 187.126419 21147.0 192.426361 4808.0 202.557571 4579.0 207.299072 4942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125473 PEPMASS=480.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroquinolyl]-N-(2,4,6-tr imethylphenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C30H29N3O3/c1-19-14-20(2)29(21(3)15-19)31-27(34)18-33-26-11-7-6-10-24(26)25(16-28(33)35)30(36)32-13-12-22-8-4-5-9-23(22)17-32/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,31,34) INCHIAUX=QYWNROZRLQDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125473 SCANS=23037 52.76313 2507.0 54.24099 2364.0 59.882999 2540.0 92.372528 3540.0 94.332809 2966.0 105.069809 6513.0 115.054268 11986.0 117.070183 27016.0 128.049347 5191.0 129.07016 3148.0 130.06514 212894.0 132.080826 159500.0 133.052628 10985.0 136.200333 3890.0 142.065247 12171.0 144.080704 3748.0 146.060211 23176.0 146.096436 76581.0 155.060287 3169.0 156.044067 10636.0 158.060043 258423.0 160.075668 207171.0 161.047333 3596.0 169.076477 4526.0 186.055054 77083.0 186.072906 4083.0 199.049316 3472.0 244.112106 3183.0 246.12706 2827.0 256.100861 2793.0 258.115906 3777.0 261.138702 3481.0 271.123016 10363.0 273.138519 6409.0 287.117584 3109.0 289.132294 23076.0 305.127869 115006.0 317.128113 85888.0 345.123047 537427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125474 PEPMASS=502.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroquinolyl]-N-(2,4,6-tr imethylphenyl)acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C30H29N3O3/c1-19-14-20(2)29(21(3)15-19)31-27(34)18-33-26-11-7-6-10-24(26)25(16-28(33)35)30(36)32-13-12-22-8-4-5-9-23(22)17-32/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,31,34) INCHIAUX=QYWNROZRLQDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125474 SCANS=23038 92.38253 3202.0 94.800217 2555.0 117.011703 2581.0 124.18174 2648.0 127.473587 3052.0 160.075653 2842.0 206.345306 3008.0 209.782822 4623.0 209.802521 3563.0 313.829254 2920.0 371.136169 90059.0 502.209564 2054301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125475 PEPMASS=478.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroquinolyl]-N-(2,4,6-tr imethylphenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C30H29N3O3/c1-19-14-20(2)29(21(3)15-19)31-27(34)18-33-26-11-7-6-10-24(26)25(16-28(33)35)30(36)32-13-12-22-8-4-5-9-23(22)17-32/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,31,34) INCHIAUX=QYWNROZRLQDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125475 SCANS=23039 51.289219 2276.0 56.947269 2451.0 58.659859 2785.0 81.751984 2547.0 107.257133 2348.0 115.055878 2776.0 116.050888 18543.0 128.050583 59459.0 130.066452 30872.0 142.066605 31976.0 144.045746 34939.0 146.061539 5965.0 156.045731 11491.0 157.053253 5488.0 158.061356 102318.0 158.07579 4286.0 168.045227 17088.0 172.040909 16784.0 174.056152 4141.0 176.035309 3448.0 184.040619 49930.0 186.056305 156406.0 194.579056 2341.0 269.109497 5144.0 271.125458 3195.0 275.120575 15358.0 301.098785 2956.0 303.114655 35615.0 317.130127 103370.0 319.109589 27620.0 343.110168 3990.0 478.213989 189446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125476 PEPMASS=524.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroquinolyl]-N-(2,4,6-tr imethylphenyl)acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c(C)c1 INCHI=InChI=1S/C30H29N3O3/c1-19-14-20(2)29(21(3)15-19)31-27(34)18-33-26-11-7-6-10-24(26)25(16-28(33)35)30(36)32-13-12-22-8-4-5-9-23(22)17-32/h4-11,14-16H,12-13,17-18H2,1-3H3,(H,31,34) INCHIAUX=QYWNROZRLQDJQQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125476 SCANS=23040 71.403374 2691.0 86.712067 2624.0 104.292503 3263.0 107.721382 2663.0 128.050735 5255.0 144.04567 2835.0 158.061447 13119.0 186.056702 10506.0 209.837662 4556.0 303.115173 4708.0 317.130798 3426.0 400.210846 2662.0 478.212158 34363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125477 PEPMASS=651.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHEMBL12751296 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O INCHI=InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23?,27-,36-,37+,38-/m1/s1 INCHIAUX=GEZHEQNLKAOMCA-UOONSFDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125477 SCANS=23041 56.387371 2822.0 66.733978 3728.0 82.389236 4415.0 96.141586 3157.0 105.011436 3708.0 173.992233 5875.0 207.541855 21311.0 276.406586 3837.0 295.021027 4861.0 305.009613 3904.0 306.012726 11431.0 307.021027 12562.0 331.019531 7378.0 358.046722 23158.0 359.053162 4332.0 361.069397 7373.0 399.080505 4476.0 400.092224 14798.0 401.098175 29148.0 414.108948 12757.0 415.113464 23366.0 429.129639 6545.0 451.21817 3452.0 469.166107 4139.0 483.177734 153361.0 484.186035 120570.0 485.194794 37220.0 501.191711 3722.0 517.183594 18571.0 524.205811 5600.0 552.246887 13712.0 553.256287 25972.0 582.220093 15889.0 583.229309 66860.0 588.826416 3048.0 623.302002 5291.0 651.292175 1642935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125478 PEPMASS=629.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SCHEMBL12751296 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O INCHI=InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23?,27-,36-,37+,38-/m1/s1 INCHIAUX=GEZHEQNLKAOMCA-UOONSFDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125478 SCANS=23042 50.703651 3343.0 53.039181 16596.0 54.90501 3091.0 55.05492 4534.0 60.52919 2845.0 67.054626 27227.0 69.070267 73350.0 78.2239 3130.0 79.054657 16003.0 81.070221 47043.0 82.493988 3483.0 91.054176 20814.0 93.070183 38160.0 95.085503 7245.0 99.044197 14000.0 104.270073 3118.0 105.033546 5480.0 105.069679 12163.0 107.049438 3758.0 107.085564 44761.0 109.028633 38402.0 109.101059 29925.0 117.069778 5552.0 119.085716 11761.0 121.065002 7787.0 121.100693 4443.0 123.11673 18814.0 128.061356 3709.0 129.06987 36148.0 131.048965 2965.0 131.085632 5595.0 133.100662 5374.0 135.116684 28808.0 141.07016 3891.0 142.077347 3112.0 143.085953 6821.0 145.064911 16805.0 147.080338 19579.0 151.039062 24584.0 153.018539 4543.0 154.077545 3184.0 155.085754 7118.0 157.064697 22920.0 157.101791 4028.0 159.080078 4769.0 165.018051 4788.0 165.055267 4379.0 165.06955 5016.0 166.077515 6545.0 167.085434 11675.0 169.064102 3921.0 171.080002 4653.0 173.060303 6196.0 177.018143 16156.0 181.064163 3376.0 181.100891 24909.0 183.115005 4016.0 185.059555 30283.0 185.095749 20903.0 187.075378 16700.0 189.053757 4817.0 189.091461 3259.0 191.03331 4873.0 191.069962 17071.0 193.10289 5172.0 195.028412 40823.0 197.060623 3715.0 199.076416 7141.0 199.112671 4058.0 209.096756 27771.0 211.076538 4952.0 211.111404 16993.0 213.054749 36596.0 213.090485 44242.0 215.034561 4906.0 217.049286 4860.0 219.064438 4433.0 225.091354 5476.0 227.106384 21632.0 229.048981 5865.0 229.122269 37206.0 231.064392 6147.0 237.091248 16270.0 243.064896 16280.0 251.071594 5491.0 253.085754 31239.0 255.02803 4586.0 255.100937 34037.0 266.93454 4473.0 269.04538 6506.0 273.038391 3637.0 273.147858 15787.0 279.101288 3636.0 281.045868 3333.0 283.059357 3907.0 284.030853 14085.0 285.039429 48338.0 291.06427 3534.0 293.079712 3574.0 295.059784 13196.0 297.038879 14561.0 297.07309 7219.0 299.127625 31636.0 307.06131 6933.0 309.075806 7472.0 311.053497 18684.0 317.136414 4326.0 319.058624 4976.0 321.074707 23021.0 323.054291 20582.0 323.092163 5123.0 325.070129 15705.0 335.051758 6105.0 335.091858 6907.0 337.068848 46919.0 339.083862 6499.0 345.114197 5082.0 351.086945 6344.0 353.062775 5454.0 355.191193 4156.0 365.063721 15898.0 375.124176 5726.0 379.117126 45586.0 387.121979 5379.0 391.11676 70993.0 406.139984 4186.0 419.218475 4254.0 443.18454 5853.0 447.179596 41168.0 462.202026 12434.0 463.209839 7508.0 474.20224 4978.0 475.206329 4567.0 486.030823 4035.0 487.174683 114002.0 493.187286 4253.0 505.185791 5256.0 509.234924 25679.0 511.247162 4140.0 517.26001 3595.0 527.242004 115787.0 530.263733 7316.0 543.236023 3733.0 545.252258 148616.0 555.230652 4779.0 561.246033 19027.0 573.247986 174402.0 583.299988 6856.0 601.314209 42919.0 629.312622 36391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125479 PEPMASS=627.296 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SCHEMBL12751296 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O INCHI=InChI=1S/C38H44O8/c1-20(2)10-9-15-36(8)16-14-24-29(39)28-30(40)26-18-23-19-27-35(6,7)46-37(33(23)41,17-13-22(5)34(42)43)38(26,27)45-32(28)25(31(24)44-36)12-11-21(3)4/h10-11,13-14,16,18,23,27,39H,9,12,15,17,19H2,1-8H3,(H,42,43)/b22-13-/t23?,27-,36-,37+,38-/m1/s1 INCHIAUX=GEZHEQNLKAOMCA-UOONSFDBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125479 SCANS=23043 60.535999 2664.0 92.371292 3585.0 136.201767 3062.0 137.617172 2675.0 185.385361 2887.0 240.717514 2684.0 257.119843 4159.0 353.171661 4910.0 410.681824 2888.0 464.645294 3163.0 539.318176 51742.0 583.306824 70648.0 659.459351 3131.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125480 PEPMASS=273.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-chloro-2-(4-methylphenyl)chroman-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C2CC(=O)c3cccc(Cl)c3O2)cc1 INCHI=InChI=1S/C16H13ClO2/c1-10-5-7-11(8-6-10)15-9-14(18)12-3-2-4-13(17)16(12)19-15/h2-8,15H,9H2,1H3 INCHIAUX=WVHGFNNGQXYDIJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125480 SCANS=23044 72.98423 6060.0 73.328644 2695.0 78.671539 2523.0 82.389427 2783.0 91.054176 51008.0 92.368752 4975.0 93.069839 34813.0 98.99955 247087.0 104.275887 3330.0 105.069633 11049.0 113.986198 10717.0 115.054108 122563.0 115.132042 2433.0 116.061546 4255.0 117.069717 286525.0 119.048683 4368.0 119.085197 4366.0 121.064682 19621.0 125.014664 14009.0 126.994362 37650.0 129.010132 19827.0 140.025681 3623.0 145.06459 267626.0 153.009933 15017.0 154.989197 1437529.0 155.974243 2794.0 165.069397 5237.0 166.077713 11433.0 172.999084 3243.0 181.004715 101407.0 181.063614 3290.0 182.070938 3119.0 183.498367 2737.0 189.196915 2821.0 190.07605 3811.0 191.086578 9508.0 192.092896 74511.0 194.071732 10613.0 195.080139 20160.0 205.06427 14137.0 209.095581 12704.0 209.62323 6496.0 217.040558 4930.0 219.079956 14054.0 220.087479 16130.0 223.075195 50321.0 227.06131 25434.0 237.090424 53803.0 238.098236 25860.0 238.448715 3311.0 243.020554 17596.0 250.147308 2992.0 255.056473 36290.0 258.043549 217005.0 273.067108 1078757.0 273.165344 14449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125481 PEPMASS=165.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-acetyl-2H-benzo[d]1,3-dioxolene CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C9H8O3/c1-6(10)7-2-3-8-9(4-7)12-5-11-8/h2-4H,5H2,1H3 INCHIAUX=BMHMKWXYXFBWMI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125481 SCANS=23045 79.034393 1910.0 80.486732 1887.0 82.057632 2434.0 82.28669 1859.0 82.419273 2758.0 87.342278 2011.0 89.252098 2142.0 92.404152 2079.0 97.051773 2101.0 98.275581 1776.0 104.312973 2217.0 121.028191 4786.0 123.044121 4818.0 165.05455 470506.0 185.452866 2101.0 195.178528 1945.0 202.57016 1913.0 210.365082 2460.0 317.634857 2165.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125482 PEPMASS=486.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=LCRCRUSFQCUYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125482 SCANS=23046 73.950737 4251.0 78.918663 46117.0 82.395287 3222.0 92.374069 2668.0 99.801918 2577.0 103.66835 2468.0 104.280724 2667.0 108.654518 2423.0 116.05043 10942.0 128.050568 57305.0 130.065887 53795.0 144.045563 41753.0 155.594376 2616.0 156.045807 2608.0 158.048523 22289.0 158.061523 41437.0 160.040436 3258.0 169.961655 5158.0 172.040451 5069.0 176.072464 12221.0 184.041122 13580.0 184.640503 2699.0 197.108948 4813.0 199.12413 23874.0 202.050247 9622.0 209.934128 5689.0 213.102768 25146.0 229.098969 27197.0 269.094452 5522.0 355.008789 14450.0 392.955078 2927.0 440.061737 254068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125483 PEPMASS=440.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=LCRCRUSFQCUYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125483 SCANS=23047 55.346981 3125.0 59.01342 19204.0 60.896259 3150.0 66.537216 2812.0 73.957451 3076.0 78.918716 410206.0 80.050537 4495.0 92.050682 12841.0 100.076736 17887.0 102.403107 3089.0 104.292503 3206.0 115.055229 20397.0 116.050568 169103.0 122.392487 3378.0 124.906532 2976.0 128.050552 620027.0 130.066147 580745.0 132.045547 22867.0 134.714447 3349.0 142.029526 4072.0 142.066391 32630.0 143.061111 14918.0 144.04538 544409.0 144.081223 26125.0 146.061005 23359.0 156.045578 71077.0 156.068604 40985.0 157.053802 6948.0 157.07692 41779.0 158.048203 183542.0 158.061188 422849.0 160.040421 98012.0 160.077301 4113.0 167.061386 7250.0 169.076569 13768.0 169.960815 95010.0 171.092529 3330.0 172.040329 133181.0 174.05603 52022.0 176.071426 100218.0 182.048569 21621.0 183.057587 3943.0 183.092224 12662.0 184.040482 139730.0 189.041962 4189.0 195.09201 19914.0 197.108185 65289.0 199.124069 247916.0 200.108597 4919.0 201.103256 127609.0 202.050873 109120.0 213.10321 169678.0 214.084885 4357.0 215.118927 40644.0 219.825241 3288.0 225.103546 4235.0 228.030594 7467.0 229.097992 271509.0 231.113419 7618.0 235.926147 5343.0 243.11377 111920.0 243.141907 4466.0 245.092819 107367.0 245.120285 4875.0 269.093231 133971.0 275.104095 110717.0 275.135162 3360.0 287.103607 5560.0 355.008667 442705.0 399.00351 4739.0 440.061401 1199722.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125484 PEPMASS=442.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=LCRCRUSFQCUYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125484 SCANS=23048 71.807503 2656.0 72.081238 2826.0 86.06031 12641.0 91.847427 2687.0 121.241257 2422.0 128.049484 71227.0 130.065125 262289.0 133.052277 15513.0 136.195343 3652.0 140.847046 2636.0 144.044418 21468.0 146.059998 112628.0 146.072403 5618.0 156.044022 11257.0 157.076218 11047.0 158.060028 115342.0 173.07045 21396.0 186.05455 10966.0 199.049515 5844.0 201.066208 18747.0 215.118195 14532.0 223.330887 2644.0 231.112518 229934.0 243.112534 164589.0 261.239471 3091.0 271.107269 547547.0 284.138397 9605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125485 PEPMASS=464.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(3-bromophenyl)-2-[2-oxo-4-(N-propylcarbamoyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCN=C(O)c1cc(=O)n(CC(O)=Nc2cccc(Br)c2)c2ccccc12 INCHI=InChI=1S/C21H20BrN3O3/c1-2-10-23-21(28)17-12-20(27)25(18-9-4-3-8-16(17)18)13-19(26)24-15-7-5-6-14(22)11-15/h3-9,11-12H,2,10,13H2,1H3,(H,23,28)(H,24,26) INCHIAUX=LCRCRUSFQCUYRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125485 SCANS=23049 76.160263 2368.0 77.567757 2333.0 91.054428 25648.0 104.269417 3340.0 130.108551 2231.0 136.19223 2534.0 210.351852 3839.0 353.511902 2470.0 428.019135 2501.0 451.971619 2449.0 463.549011 2705.0 464.057587 242667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125486 PEPMASS=339.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-chlorophenylthio 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Sc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C16H15ClO4S/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-6-4-11(17)5-7-12/h4-9H,1-3H3 INCHIAUX=PGZZJKIGLNOHBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125486 SCANS=23050 53.039101 20891.0 56.583111 2608.0 65.038948 10766.0 79.054527 54967.0 81.03373 28963.0 81.070183 26980.0 82.944771 3481.0 91.05468 2395.0 92.387749 2998.0 93.03347 4791.0 94.041573 5959.0 95.049057 12549.0 96.057114 27063.0 98.999641 11454.0 101.646744 2843.0 106.279503 2517.0 107.049057 3935.0 108.002777 108648.0 108.05687 13638.0 109.028427 6062.0 109.064682 44193.0 111.043953 5813.0 111.080406 14009.0 113.023354 3189.0 113.060066 5969.0 121.028976 3380.0 122.036163 37340.0 123.044228 3890.0 124.051857 66986.0 128.046692 16059.0 137.023529 14795.0 139.075317 95218.0 140.870224 2651.0 141.018341 10741.0 142.97171 1154108.0 143.070541 3350.0 151.039093 16370.0 152.046692 138840.0 153.054672 30923.0 156.04187 23732.0 160.981628 3126.0 168.078079 88591.0 170.966583 133395.0 183.997971 19084.0 184.036072 9952.0 195.06517 842761.0 199.042725 20024.0 311.049957 16982.0 339.045197 72091.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125487 PEPMASS=186.0 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-chlorophenylthio 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M-H+Cl]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Sc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C16H15ClO4S/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-6-4-11(17)5-7-12/h4-9H,1-3H3 INCHIAUX=PGZZJKIGLNOHBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125487 SCANS=23051 52.849579 2084.0 62.544941 2003.0 67.489067 1879.0 68.995529 13505.0 78.412468 2227.0 82.411003 2740.0 104.117493 1918.0 104.300941 2285.0 112.98616 17468.0 117.929024 8913.0 121.409714 2548.0 185.420731 2308.0 237.860367 2148.0 256.88855 2087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125488 PEPMASS=337.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-chlorophenylthio 3,4,5-trimethoxyphenyl ketone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Sc2ccc(Cl)cc2)cc(OC)c1OC INCHI=InChI=1S/C16H15ClO4S/c1-19-13-8-10(9-14(20-2)15(13)21-3)16(18)22-12-6-4-11(17)5-7-12/h4-9H,1-3H3 INCHIAUX=PGZZJKIGLNOHBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125488 SCANS=23052 70.050926 2191.0 92.390137 2414.0 92.995201 4510.0 104.296494 2725.0 108.990387 3764.0 120.74099 2104.0 141.51947 2346.0 152.904251 2092.0 154.991364 3220.0 157.993118 2373.0 172.88443 2898.0 183.186066 2372.0 200.881363 4186.0 204.987976 2953.0 240.987595 2297.0 247.970169 31905.0 262.993896 4404.0 263.965332 4393.0 266.989349 5177.0 275.964691 4898.0 276.973328 11768.0 285.302948 2365.0 290.953979 2534.0 301.072388 2801.0 305.975708 5121.0 306.984711 2602.0 316.983002 5335.0 322.008179 4501.0 324.235718 2514.0 336.976562 19967.0 337.031097 65266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125489 PEPMASS=303.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Methoxy-.alpha.-naphthoflavone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1 INCHI=InChI=1S/C20H14O3/c1-22-18-9-5-4-8-16(18)19-12-17(21)15-11-10-13-6-2-3-7-14(13)20(15)23-19/h2-12H,1H3 INCHIAUX=ZPCVGYBSUXVZLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125489 SCANS=23053 65.457123 2622.0 66.046822 2875.0 82.379707 2954.0 88.021652 3463.0 89.038437 8796.0 90.046677 47672.0 92.659912 2903.0 103.05426 3974.0 105.069977 43725.0 114.047401 3704.0 115.054222 49215.0 118.041389 129234.0 121.028374 3666.0 123.092461 2824.0 128.062469 3341.0 129.895279 2621.0 130.042282 3762.0 131.04895 6816.0 132.057312 4949.0 136.178101 3165.0 141.069977 11991.0 142.041565 110589.0 143.049072 36129.0 145.028214 3695.0 159.04422 4405.0 159.06572 4869.0 168.057297 4014.0 170.036224 251740.0 171.044067 148983.0 187.042267 3156.0 188.04686 1650426.0 189.054596 17152.0 204.095108 3474.0 215.223557 3240.0 231.080795 6812.0 232.088257 6670.0 260.08313 199602.0 271.075012 137470.0 271.100586 3200.0 275.106812 15121.0 287.070038 186540.0 288.07782 643032.0 303.101166 2426578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125490 PEPMASS=325.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-Methoxy-.alpha.-naphthoflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1 INCHI=InChI=1S/C20H14O3/c1-22-18-9-5-4-8-16(18)19-12-17(21)15-11-10-13-6-2-3-7-14(13)20(15)23-19/h2-12H,1H3 INCHIAUX=ZPCVGYBSUXVZLD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125490 SCANS=23054 50.157829 1893.0 82.383102 2192.0 93.49379 2120.0 121.064407 3055.0 123.679893 2221.0 137.14119 2404.0 152.061325 2463.0 216.50296 2222.0 325.083252 149281.0 325.134644 4524.0 325.177704 3828.0 343.093964 4703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125491 PEPMASS=429.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14,19>.0<19,21 >]docos-17-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C3CCC4(C)C(CC5CCCCC54C(C)=O)C3CC3OC32C1 INCHI=InChI=1S/C27H40O4/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23-27(31-23)15-19(30-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-23H,5-15H2,1-4H3 INCHIAUX=UOCUEIOMIAYZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125491 SCANS=23055 54.10894 2852.0 55.054729 14332.0 55.614731 2840.0 56.32465 2565.0 63.080971 2502.0 67.050911 3087.0 67.054657 72396.0 69.070007 14999.0 73.948257 4369.0 79.054581 47114.0 81.06498 3900.0 81.070183 104762.0 83.08548 16852.0 85.064857 3323.0 86.715431 2777.0 91.054466 58340.0 92.371552 3425.0 93.063797 3378.0 93.070038 90329.0 95.085617 75280.0 105.069908 146442.0 105.420929 2970.0 107.085541 75805.0 109.064636 3424.0 109.101212 39257.0 115.905006 3073.0 117.069901 22428.0 119.085533 86575.0 121.101143 36746.0 123.079536 5135.0 123.116058 5829.0 125.095619 4649.0 127.939018 3035.0 128.062012 3838.0 129.069656 18398.0 131.075653 3023.0 131.085663 58328.0 133.101303 77961.0 135.080566 6407.0 135.11673 79554.0 141.069122 3176.0 142.07753 5076.0 143.085419 38367.0 144.093369 3255.0 145.101166 80719.0 147.104202 5359.0 147.116806 140730.0 149.095398 7056.0 149.132355 60563.0 151.111954 28741.0 155.084854 6858.0 156.093964 3010.0 157.101089 70772.0 158.108719 5787.0 159.116714 144777.0 161.09581 4731.0 161.132538 76648.0 163.110733 13963.0 163.147568 13692.0 165.12674 15497.0 169.100739 17658.0 171.116776 32046.0 173.116638 5141.0 173.132523 123297.0 175.111115 15336.0 175.147873 46260.0 175.373169 3506.0 177.127197 23416.0 183.116531 22887.0 185.132431 49532.0 187.147934 40077.0 189.127548 20190.0 189.16275 5941.0 191.143066 24023.0 195.116104 6579.0 197.132172 24398.0 199.148087 52621.0 201.164062 31905.0 203.142334 19662.0 209.131256 4913.0 211.147781 21569.0 213.163712 37975.0 215.141937 3368.0 215.180679 6711.0 217.157593 5748.0 223.146942 17060.0 225.164154 21149.0 227.178467 17323.0 229.157364 4374.0 235.148117 5023.0 237.16304 5937.0 239.177734 5742.0 241.194687 4173.0 251.179047 10280.0 253.193542 4593.0 265.193085 4870.0 279.20871 3765.0 291.210022 4913.0 293.225677 10255.0 307.241974 30809.0 309.222321 4891.0 309.257507 48862.0 323.272919 18250.0 325.25235 10435.0 327.266937 3829.0 333.256836 61869.0 351.267883 221290.0 369.278564 168138.0 385.272095 18548.0 393.276489 18040.0 411.28833 61766.0 429.30191 494361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125492 PEPMASS=411.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-acetyl-10,14-dimethyl-20-oxahexacyclo[11.9.0.0<2,10>.0<4,9>.0<14,19>.0<19,21 >]docos-17-yl acetate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C3CCC4(C)C(CC5CCCCC54C(C)=O)C3CC3OC32C1 INCHI=InChI=1S/C27H40O4/c1-16(28)26-10-6-5-7-18(26)13-22-20-14-23-27(31-23)15-19(30-17(2)29)8-11-25(27,4)21(20)9-12-24(22,26)3/h18-23H,5-15H2,1-4H3 INCHIAUX=UOCUEIOMIAYZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125492 SCANS=23056 51.640881 2719.0 53.039089 3517.0 55.054771 15518.0 57.070702 2818.0 67.054604 61770.0 69.070221 13105.0 79.054459 52077.0 81.07016 106332.0 81.075546 3787.0 81.088173 2631.0 83.08593 14257.0 91.054413 63045.0 93.070007 93294.0 95.049217 4822.0 95.085564 56503.0 97.065086 6791.0 99.08062 3514.0 100.625511 3132.0 105.069923 110926.0 107.04953 2697.0 107.077362 2946.0 107.08548 80323.0 109.06488 14743.0 109.101013 27962.0 117.069649 38205.0 119.076691 3425.0 119.085571 90010.0 121.101028 35603.0 123.116592 5194.0 125.095993 10301.0 128.062805 6141.0 129.069687 19032.0 131.085373 71654.0 133.101135 90878.0 135.116684 71857.0 137.095779 6227.0 141.070023 3843.0 142.077881 12134.0 143.085281 50772.0 144.093719 4260.0 145.101227 87195.0 147.116669 147708.0 149.0961 17474.0 149.132446 101043.0 151.111633 48369.0 153.127777 3647.0 155.085114 16448.0 157.101212 50782.0 158.109238 11315.0 159.116806 114147.0 161.095627 3682.0 161.132355 76116.0 163.111588 18564.0 163.148148 12225.0 165.127487 12139.0 167.0858 3290.0 169.100937 23909.0 171.116638 32747.0 173.132355 108377.0 175.111801 6751.0 175.148087 74761.0 177.127548 20422.0 181.10022 4787.0 183.117157 23281.0 185.132584 65217.0 187.148102 39582.0 189.127151 38557.0 189.163666 4674.0 191.143021 19647.0 195.116928 13480.0 197.13205 31434.0 199.147705 49229.0 201.163788 19086.0 203.143875 20217.0 205.702057 3081.0 209.133606 13389.0 210.138748 3380.0 211.148956 22712.0 211.168839 2696.0 212.156967 3354.0 213.163315 33168.0 215.179916 6482.0 217.157806 6701.0 220.61528 2991.0 221.131775 3146.0 223.148224 27461.0 225.163437 19649.0 227.179947 20834.0 235.149292 5127.0 237.164291 13294.0 239.180099 6040.0 240.183868 2891.0 251.178284 12931.0 265.194946 5932.0 279.209991 6484.0 291.211334 3960.0 293.192871 3150.0 293.224609 20189.0 307.242706 29993.0 308.251465 2976.0 309.22168 8352.0 309.254364 25901.0 333.25708 76499.0 351.267761 301706.0 367.26297 3534.0 369.278259 214134.0 370.283112 19580.0 393.277191 36482.0 410.305359 32465.0 411.289093 187825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125493 PEPMASS=271.013 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)7-3-2-6(13(16)17)4-8(7)11/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=AYAQJPNOVZPGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125493 SCANS=23057 74.870911 2310.0 77.077263 2438.0 81.993118 2668.0 82.404793 2736.0 83.113983 2086.0 91.472198 2064.0 92.386269 2069.0 98.996109 4871.0 104.732552 2138.0 114.019493 119350.0 124.080528 1952.0 147.019501 18662.0 155.98555 99264.0 155.999466 4190.0 157.910004 1986.0 173.995758 2655.0 194.996124 16258.0 199.975143 21383.0 203.009766 16934.0 235.035583 3030.0 238.986221 27281.0 270.978485 2820.0 271.011658 14706.0 271.119507 2538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125494 PEPMASS=273.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=methyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)7-3-2-6(13(16)17)4-8(7)11/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=AYAQJPNOVZPGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125494 SCANS=23058 66.740547 2406.0 84.959808 4616.0 92.371628 2892.0 109.991699 4315.0 125.986641 445291.0 137.986984 8782.0 153.981415 193354.0 169.976395 277825.0 179.051758 2442.0 183.00853 5387.0 183.979462 995918.0 194.988358 3720.0 197.010635 12551.0 201.989761 21465.0 213.005859 303786.0 216.61705 2427.0 223.542587 2633.0 227.021484 12224.0 230.993469 3325.0 231.015884 26532.0 241.000717 154727.0 255.016449 17883.0 260.628204 2398.0 273.027985 20977.0 273.057709 3623.0 273.109192 2413.0 273.166534 14702.0 286.257477 2401.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125495 PEPMASS=317.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=methyl 2-[(2-chloro-4-nitrophenyl)carbonylamino]acetate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CN=C(O)c1ccc([N+](=O)[O-])cc1Cl INCHI=InChI=1S/C10H9ClN2O5/c1-18-9(14)5-12-10(15)7-3-2-6(13(16)17)4-8(7)11/h2-4H,5H2,1H3,(H,12,15) INCHIAUX=AYAQJPNOVZPGJO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125495 SCANS=23059 50.131969 1882.0 68.995216 2994.0 73.959137 3628.0 104.061081 2652.0 112.985603 201303.0 114.019867 4272.0 116.168472 2555.0 118.663673 2392.0 136.910751 2474.0 165.935638 2305.0 180.972946 27261.0 188.503693 2242.0 247.357224 2317.0 248.960022 5084.0 271.013733 11118.0 294.714691 2066.0 403.774719 2741.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125496 PEPMASS=321.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxam ide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NNC2OC(CO)C(O)C2O)c1 INCHI=InChI=1S/C13H18N2O6/c1-20-8-4-2-3-7(5-8)12(19)14-15-13-11(18)10(17)9(6-16)21-13/h2-5,9-11,13,15-18H,6H2,1H3,(H,14,19) INCHIAUX=IICZVACQCLOELP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125496 SCANS=23060 53.29908 2356.0 54.970612 2284.0 56.513962 2621.0 79.021446 3103.0 79.251534 2584.0 80.010803 4089.0 80.03315 2307.0 84.960083 3502.0 103.795067 2595.0 113.02092 18401.0 121.120781 2502.0 166.705658 2567.0 170.042694 3032.0 174.052597 56293.0 189.063751 2369.0 198.130295 2478.0 231.073898 56973.0 254.936691 2742.0 260.933563 10273.0 310.914459 3015.0 321.10556 1905760.0 338.911041 10699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125497 PEPMASS=299.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxam ide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NNC2OC(CO)C(O)C2O)c1 INCHI=InChI=1S/C13H18N2O6/c1-20-8-4-2-3-7(5-8)12(19)14-15-13-11(18)10(17)9(6-16)21-13/h2-5,9-11,13,15-18H,6H2,1H3,(H,14,19) INCHIAUX=IICZVACQCLOELP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125497 SCANS=23061 53.039162 17200.0 55.018372 16910.0 56.402908 2634.0 57.03405 44891.0 58.02932 13638.0 59.02449 44292.0 60.044689 3952.0 61.011089 2586.0 61.028889 16858.0 66.409187 3017.0 66.733856 3629.0 68.026047 5658.0 69.033958 20587.0 69.044998 5207.0 69.730087 3021.0 71.013206 14665.0 73.02877 49556.0 74.060257 15165.0 79.01722 2833.0 79.021812 4565.0 79.054527 3125.0 81.07016 2938.0 84.044594 9814.0 85.028603 31572.0 87.044533 3397.0 88.039597 4266.0 92.025803 4417.0 92.364258 4027.0 94.041473 63833.0 95.049339 3854.0 97.028412 13202.0 98.004028 2492.0 101.003242 4980.0 101.023338 4498.0 102.054863 13409.0 107.048843 3669.0 109.064873 498635.0 112.039284 3890.0 115.038933 13018.0 122.059692 9789.0 125.059708 37960.0 130.050217 4259.0 133.049515 14374.0 134.059906 20311.0 135.044144 339807.0 135.054886 16460.0 136.18895 2882.0 149.05806 4398.0 149.071014 77376.0 152.070663 342064.0 167.081573 671022.0 209.092087 98069.0 236.983383 12464.0 238.98024 11301.0 281.113495 3093.0 298.985748 2901.0 299.060944 13639.0 301.06189 3817.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125498 PEPMASS=297.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino}(3-methoxyphenyl)carboxam ide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C(O)=NNC2OC(CO)C(O)C2O)c1 INCHI=InChI=1S/C13H18N2O6/c1-20-8-4-2-3-7(5-8)12(19)14-15-13-11(18)10(17)9(6-16)21-13/h2-5,9-11,13,15-18H,6H2,1H3,(H,14,19) INCHIAUX=IICZVACQCLOELP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125498 SCANS=23062 50.929729 1895.0 51.741821 1955.0 56.762039 2274.0 57.761261 2185.0 60.539459 3084.0 62.113361 2075.0 70.155197 2255.0 82.402046 2857.0 86.025223 2425.0 87.282623 2006.0 87.982162 2116.0 89.023743 2607.0 92.795593 2399.0 97.105324 2201.0 102.034912 3596.0 119.036423 35067.0 138.929306 2435.0 150.056229 239514.0 205.061462 2194.0 207.077133 3574.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125499 PEPMASS=496.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccc3c(c2)OCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-15-19-9-10-25-26(13-19)37-18-36-25)17-32-24-8-4-3-7-22(24)23(14-28(32)34)29(35)31-12-11-20-5-1-2-6-21(20)16-31/h1-10,13-14H,11-12,15-18H2,(H,30,33) INCHIAUX=PDLLYBKMZJQZOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125499 SCANS=23063 53.03886 3748.0 60.968491 3107.0 63.03743 2769.0 65.853027 2779.0 66.739212 4024.0 73.802078 2884.0 74.425507 3254.0 77.038971 4068.0 79.054321 13379.0 79.376244 2873.0 79.902786 2849.0 91.054192 4994.0 100.841171 3098.0 105.069733 19257.0 115.054123 22740.0 117.06971 50930.0 119.085388 3666.0 128.049103 19438.0 129.069809 3890.0 130.065063 375616.0 131.866714 2861.0 132.080719 230951.0 133.05191 22392.0 135.04393 262938.0 142.064713 26026.0 144.080582 3815.0 146.060425 25053.0 146.096298 154834.0 156.043991 16891.0 157.053329 3927.0 158.059937 440114.0 160.075562 420729.0 161.048141 3967.0 169.075821 11855.0 185.070984 5387.0 186.05481 154637.0 199.049774 18068.0 212.057693 5904.0 213.065475 4132.0 244.113327 3533.0 256.098694 4770.0 258.115387 3198.0 259.122406 6569.0 261.137695 12934.0 271.122131 16808.0 273.138336 20020.0 287.117218 14024.0 289.132568 23402.0 305.127777 256530.0 317.12793 173542.0 345.122772 1132726.0 358.154999 6760.0 491.977112 3956.0 496.180695 3914.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125500 PEPMASS=518.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccc3c(c2)OCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-15-19-9-10-25-26(13-19)37-18-36-25)17-32-24-8-4-3-7-22(24)23(14-28(32)34)29(35)31-12-11-20-5-1-2-6-21(20)16-31/h1-10,13-14H,11-12,15-18H2,(H,30,33) INCHIAUX=PDLLYBKMZJQZOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125500 SCANS=23064 58.051861 3227.0 73.943916 2730.0 83.165916 2593.0 104.27478 3907.0 108.122253 2725.0 118.639053 3305.0 135.043839 53904.0 156.928162 3019.0 162.521759 2992.0 210.009186 3747.0 268.690277 3162.0 298.057098 3269.0 362.880493 3302.0 371.53894 2955.0 387.09494 71731.0 518.167908 2435417.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125501 PEPMASS=540.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccc3c(c2)OCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-15-19-9-10-25-26(13-19)37-18-36-25)17-32-24-8-4-3-7-22(24)23(14-28(32)34)29(35)31-12-11-20-5-1-2-6-21(20)16-31/h1-10,13-14H,11-12,15-18H2,(H,30,33) INCHIAUX=PDLLYBKMZJQZOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125501 SCANS=23065 73.947906 2963.0 88.5578 2747.0 118.668068 2576.0 128.050598 11837.0 130.066391 4962.0 142.06604 3803.0 158.06134 20374.0 168.675171 2567.0 184.039719 14383.0 186.055908 20586.0 211.024399 3739.0 216.303391 2720.0 236.8172 2567.0 275.118378 2638.0 317.129272 25992.0 319.108795 4303.0 494.172699 79261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125502 PEPMASS=530.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroiso quinolylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=NCc2ccc3c(c2)OCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-15-19-9-10-25-26(13-19)37-18-36-25)17-32-24-8-4-3-7-22(24)23(14-28(32)34)29(35)31-12-11-20-5-1-2-6-21(20)16-31/h1-10,13-14H,11-12,15-18H2,(H,30,33) INCHIAUX=PDLLYBKMZJQZOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125502 SCANS=23066 54.118729 2551.0 60.931721 2592.0 73.858307 2296.0 73.95285 2599.0 78.285889 2659.0 92.372467 2776.0 99.901016 2763.0 101.138687 2503.0 104.287048 2872.0 154.572556 3172.0 162.842896 2715.0 407.414246 2779.0 511.186249 3193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125503 PEPMASS=265.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125503 SCANS=23067 55.629082 11933.0 82.496681 10618.0 110.619629 11460.0 119.722794 14851.0 130.593063 14150.0 139.036346 73513.0 149.032257 685651.0 169.635513 12146.0 265.079376 1913135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125504 PEPMASS=241.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125504 SCANS=23068 104.305389 13347.0 115.472076 9524.0 118.673203 9249.0 125.035477 57386.0 151.051392 192848.0 230.138428 10140.0 241.083099 1110219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125505 PEPMASS=265.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125505 SCANS=23069 54.21233 9006.0 73.946632 9725.0 104.276169 12413.0 104.768471 9212.0 119.823837 10254.0 119.992233 8276.0 136.19397 9117.0 139.036484 44737.0 149.032166 507238.0 157.956757 11178.0 203.438553 10650.0 242.007095 10168.0 265.079376 1257399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125506 PEPMASS=241.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125506 SCANS=23070 52.646351 1988.0 55.227852 1974.0 56.713249 2610.0 58.38839 2030.0 69.72184 1941.0 104.953621 3217.0 125.03595 16294.0 150.915543 18731.0 151.051025 31695.0 152.373322 2064.0 154.94754 12149.0 162.893753 4240.0 166.909882 2507.0 168.925934 4436.0 172.940216 7827.0 172.958084 8902.0 182.901779 2906.0 183.913605 3274.0 184.912445 4891.0 194.905487 3046.0 198.076538 3363.0 209.656387 4890.0 209.676453 3395.0 212.916 7346.0 240.870392 17234.0 241.083038 205857.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125507 PEPMASS=241.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125507 SCANS=23071 56.851089 8232.0 59.132549 7184.0 68.160698 7299.0 89.297981 6735.0 91.82785 8030.0 94.32518 7418.0 122.313408 7629.0 125.035553 46844.0 150.772034 7910.0 151.051239 131683.0 211.009705 9914.0 241.083344 797622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125508 PEPMASS=287.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125508 SCANS=23072 65.834793 2390.0 82.424713 2599.0 91.622849 1903.0 104.319099 2249.0 136.254044 2850.0 151.050934 3020.0 156.95607 2715.0 169.495422 2035.0 177.818863 2371.0 193.879089 2679.0 208.591858 10447.0 230.923294 5068.0 241.082947 294922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125509 PEPMASS=265.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125509 SCANS=23073 61.011349 2417.0 66.747948 2282.0 79.021347 2163.0 118.661507 3138.0 136.218674 2357.0 139.036407 3881.0 139.35994 2409.0 149.032104 53009.0 157.982178 2982.0 265.079285 114336.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125510 PEPMASS=277.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125510 SCANS=23074 50.527592 2321.0 61.27853 2200.0 67.104408 2307.0 71.366966 2328.0 75.928757 2592.0 78.223083 2392.0 79.802368 2239.0 80.32972 2709.0 82.405083 3031.0 90.738876 2862.0 104.295647 2797.0 106.734657 3335.0 118.661629 2835.0 125.036377 18675.0 158.370148 2378.0 277.059875 5648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125511 PEPMASS=277.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125511 SCANS=23075 69.203201 2043.0 73.614937 2028.0 73.95118 2433.0 74.49472 2124.0 92.376328 2561.0 93.287033 2173.0 101.339951 1959.0 118.652252 2451.0 122.842682 2072.0 125.035561 13404.0 136.203644 2082.0 145.816422 2073.0 277.058868 4120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125512 PEPMASS=379.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-acetyloxy-14-ethynyl-17-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadeca-2(7),3,5-trien-14-yl acetate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(OC(C)=O)CCC2C3CCc4cc(OC(C)=O)ccc4C3C(O)CC21C INCHI=InChI=1S/C24H28O5/c1-5-24(29-15(3)26)11-10-20-19-8-6-16-12-17(28-14(2)25)7-9-18(16)22(19)21(27)13-23(20,24)4/h1,7,9,12,19-22,27H,6,8,10-11,13H2,2-4H3 INCHIAUX=KOKWAOHITJLJCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125512 SCANS=23076 51.787922 2412.0 53.039082 3312.0 55.018261 4924.0 55.054729 5449.0 67.054626 32533.0 68.120407 2846.0 69.070099 4901.0 73.963966 3039.0 79.054573 34092.0 81.070107 50717.0 83.049179 3250.0 85.064598 2740.0 91.054443 76503.0 92.391068 4031.0 93.070084 29836.0 95.049133 4675.0 95.085709 88186.0 97.064857 20675.0 103.054314 12690.0 104.301483 4163.0 105.062103 4832.0 105.069931 131406.0 107.049179 42192.0 107.085426 38131.0 107.451508 3056.0 109.064774 11731.0 109.101021 21277.0 111.080589 3682.0 115.054321 38284.0 116.061836 15231.0 117.069847 68517.0 119.085632 26229.0 121.065132 43024.0 121.100861 12256.0 123.080391 103994.0 128.062454 7455.0 129.069519 6017.0 130.076965 2881.0 131.048965 12924.0 131.085464 88243.0 133.064789 310763.0 133.101181 27765.0 133.378159 3542.0 135.080505 27520.0 135.117157 2789.0 141.069641 5340.0 143.085083 6647.0 144.056946 13840.0 145.064911 55269.0 145.100723 25476.0 147.080368 67112.0 149.059647 3847.0 149.096222 39240.0 151.111511 5574.0 153.069824 12935.0 155.085205 11337.0 157.064774 190545.0 157.101196 12290.0 159.080475 258846.0 161.096176 5089.0 162.071884 4072.0 165.069733 15067.0 165.090683 14771.0 167.085373 6703.0 169.100754 4481.0 170.096298 4088.0 171.080551 47387.0 173.096008 83486.0 174.975662 18043.0 175.075287 14644.0 179.084961 12847.0 181.064026 16017.0 181.101501 4912.0 182.071487 4010.0 183.080429 79093.0 185.096024 88777.0 187.0755 4283.0 187.111008 5771.0 190.066116 36881.0 191.033203 22497.0 191.085358 12274.0 193.101257 13831.0 194.073044 21556.0 195.080887 29905.0 196.088394 5660.0 197.096085 48732.0 198.103775 12751.0 199.075272 13690.0 199.111801 19352.0 201.090546 24093.0 202.07692 4213.0 203.086761 3874.0 206.072617 6364.0 207.080429 48293.0 208.087982 16236.0 209.09613 74618.0 210.103073 3906.0 210.68782 6018.0 211.111694 51677.0 212.119598 4925.0 213.091339 5623.0 213.126678 6525.0 215.106644 16939.0 217.102158 5536.0 219.080307 14713.0 220.088211 26969.0 221.096054 68192.0 222.104172 6043.0 223.111023 20931.0 225.091125 6802.0 225.127304 19735.0 227.105804 11058.0 232.086426 4121.0 233.096085 31127.0 234.103088 35145.0 235.112 57927.0 236.119675 6263.0 237.127396 25883.0 239.106064 6515.0 239.143616 3171.0 247.111633 23987.0 248.119843 36010.0 249.126953 75876.0 251.106079 6463.0 251.141693 20752.0 253.158264 3631.0 259.149078 3722.0 261.127228 4292.0 262.134796 25282.0 265.121704 4387.0 267.137665 13431.0 267.173309 28422.0 275.143036 3968.0 277.158508 439024.0 278.162262 5214.0 279.138153 5200.0 280.145386 76484.0 291.138397 19729.0 295.168823 192598.0 309.185425 4794.0 319.169189 105291.0 337.179443 398497.0 361.088043 14016.0 379.189911 264779.0 389.408936 3337.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125513 PEPMASS=414.227 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-acetyloxy-14-ethynyl-17-hydroxy-15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]he ptadeca-2(7),3,5-trien-14-yl acetate CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(OC(C)=O)CCC2C3CCc4cc(OC(C)=O)ccc4C3C(O)CC21C INCHI=InChI=1S/C24H28O5/c1-5-24(29-15(3)26)11-10-20-19-8-6-16-12-17(28-14(2)25)7-9-18(16)22(19)21(27)13-23(20,24)4/h1,7,9,12,19-22,27H,6,8,10-11,13H2,2-4H3 INCHIAUX=KOKWAOHITJLJCF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125513 SCANS=23077 61.1161 2679.0 67.054741 4903.0 69.070396 3017.0 73.969147 3805.0 74.034668 2856.0 79.05468 17321.0 81.070129 39166.0 91.054291 37369.0 91.626801 2560.0 93.069969 29084.0 95.085663 26722.0 103.054497 3575.0 105.069817 77810.0 107.049171 25473.0 107.085541 27666.0 115.054779 3928.0 117.069893 25756.0 118.681503 3582.0 119.085213 21147.0 121.064919 24426.0 121.101486 13336.0 123.080421 21657.0 129.070023 4250.0 131.08548 61296.0 131.98262 2931.0 133.064713 121717.0 133.101166 18798.0 134.27623 2622.0 135.080017 3248.0 143.084549 4088.0 145.064835 38312.0 145.100754 27306.0 146.67157 2826.0 147.043671 4164.0 147.080475 64238.0 149.096481 22061.0 152.063629 2790.0 155.085144 3252.0 157.064743 109865.0 159.080215 79290.0 161.096756 3852.0 165.06958 5341.0 169.101425 6431.0 171.080688 23964.0 173.096024 17102.0 175.074951 2969.0 179.085968 3339.0 181.065567 10586.0 183.080612 37293.0 185.0961 31146.0 194.072815 4853.0 195.080658 17501.0 197.095428 20946.0 198.103317 5346.0 199.074188 3287.0 199.111435 3180.0 201.0905 3684.0 207.080414 34852.0 209.096069 39435.0 211.111633 71020.0 219.144882 3066.0 220.088394 12693.0 221.095734 39184.0 222.103088 10891.0 223.11203 16971.0 225.126907 4647.0 233.096512 6087.0 234.103928 23095.0 235.11142 43061.0 236.118332 4604.0 237.127045 3454.0 247.112 15772.0 248.119186 23697.0 249.127014 58020.0 251.143295 17796.0 262.10849 3312.0 262.134155 24908.0 267.140045 3317.0 267.173553 6164.0 277.158417 432939.0 291.139252 4295.0 295.169403 58041.0 300.480804 3156.0 319.168854 325082.0 329.151245 3022.0 337.179443 91394.0 354.205109 22604.0 379.19165 30754.0 414.224121 4148.0 414.277679 4354.0 433.637512 3064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125514 PEPMASS=456.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22FN3O3/c28-22-10-4-5-11-23(22)29-25(32)17-31-24-12-6-3-9-20(24)21(15-26(31)33)27(34)30-14-13-18-7-1-2-8-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=XQZNLCQJJWOYAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125514 SCANS=23078 60.933609 2952.0 65.467369 2796.0 91.054497 3821.0 92.371437 4379.0 105.069717 31420.0 115.05426 26886.0 117.057381 10905.0 117.06974 63244.0 118.596451 2774.0 128.049377 29150.0 129.069641 11827.0 130.06517 485101.0 131.477661 3068.0 132.080811 556166.0 133.052124 31575.0 142.064865 28306.0 144.080994 11642.0 146.06012 62315.0 146.09642 165257.0 154.64061 3318.0 156.04454 25968.0 158.060043 546941.0 160.075653 501099.0 161.047272 5208.0 169.075562 6391.0 174.056229 3454.0 185.07103 6755.0 186.054993 179129.0 199.049957 20161.0 212.057495 5647.0 213.065598 4394.0 232.112335 3333.0 236.286209 3007.0 246.126129 5111.0 256.100861 7310.0 259.122894 14520.0 261.137939 12117.0 271.122406 19253.0 273.13916 14363.0 287.118225 17489.0 289.133484 45058.0 305.128113 214687.0 317.128082 186829.0 338.741364 3533.0 345.123016 1227881.0 358.153748 10758.0 401.159302 3093.0 456.170532 7054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125515 PEPMASS=478.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22FN3O3/c28-22-10-4-5-11-23(22)29-25(32)17-31-24-12-6-3-9-20(24)21(15-26(31)33)27(34)30-14-13-18-7-1-2-8-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=XQZNLCQJJWOYAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125515 SCANS=23079 51.247669 2841.0 58.610569 3175.0 62.947319 2512.0 81.328743 2510.0 88.985947 2460.0 103.584557 2561.0 104.275681 3129.0 149.023712 4859.0 160.075623 3403.0 347.030579 6406.0 347.07962 188375.0 407.607239 3534.0 409.581451 2992.0 460.140839 11534.0 478.153229 2655102.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125516 PEPMASS=454.157 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-fluorophenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccccc2F)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C27H22FN3O3/c28-22-10-4-5-11-23(22)29-25(32)17-31-24-12-6-3-9-20(24)21(15-26(31)33)27(34)30-14-13-18-7-1-2-8-19(18)16-30/h1-12,15H,13-14,16-17H2,(H,29,32) INCHIAUX=XQZNLCQJJWOYAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125516 SCANS=23080 51.964352 2304.0 58.596939 2424.0 73.164009 2243.0 80.565041 2551.0 100.813606 2737.0 110.04097 25147.0 112.98597 2402.0 116.050529 13452.0 118.660721 3686.0 127.548607 2276.0 128.050507 33201.0 130.065781 15993.0 136.213715 2979.0 137.99614 3065.0 142.066025 13002.0 144.045303 27795.0 146.060684 4309.0 151.545502 2184.0 156.045395 3423.0 158.061172 44547.0 168.045334 3537.0 170.0616 2805.0 172.040802 5622.0 174.056 3470.0 184.040237 28608.0 186.055969 40431.0 247.087662 3013.0 275.118408 4280.0 303.112061 17715.0 317.129791 24731.0 319.109406 5144.0 343.10907 16382.0 352.992401 2911.0 434.151947 15748.0 454.157593 129075.0 454.229736 5667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125517 PEPMASS=331.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056290 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C INCHI=InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1 INCHIAUX=XVULBTBTFGYVRC-GRLGQGAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125517 SCANS=23081 56.96516 3271.0 62.55904 2184.0 62.57436 2290.0 67.054626 2568.0 68.741852 2570.0 73.953903 2559.0 75.279167 2473.0 76.09259 2246.0 92.37516 2409.0 98.983902 5574.0 104.28656 2675.0 139.97435 2704.0 331.259949 1022134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125518 PEPMASS=331.261 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST056290 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C INCHI=InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1 INCHIAUX=XVULBTBTFGYVRC-GRLGQGAKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125518 SCANS=23082 56.379108 2145.0 56.965199 22772.0 66.739113 2186.0 66.749496 2726.0 67.64566 2432.0 69.070099 4448.0 71.245911 2308.0 76.85186 2454.0 81.070038 10393.0 92.376038 2377.0 93.069588 4237.0 95.085617 4478.0 98.984062 16560.0 104.280403 3204.0 137.852509 2359.0 162.830765 2908.0 188.611053 2724.0 331.26004 1757615.0 347.224915 11280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125519 PEPMASS=725.331 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[2-((2Z)-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en oylamino)ethyl]-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en amide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COc1ccc(C(=O)NC(=Cc2ccccc2)C(O)=NCCN=C(O)C(=Cc2ccccc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 INCHI=InChI=1S/C42H46N4O6/c1-29(2)27-51-35-19-15-33(16-20-35)39(47)45-37(25-31-11-7-5-8-12-31)41(49)43-23-24-44-42(50)38(26-32-13-9-6-10-14-32)46-40(48)34-17-21-36(22-18-34)52-28-30(3)4/h5-22,25-26,29-30H,23-24,27-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-25-,38-26+ INCHIAUX=MCCOCPLSPAXBKR-XLBWEEIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125519 SCANS=23083 53.657681 3099.0 65.038879 13834.0 86.057487 3933.0 92.383911 4623.0 100.844177 3499.0 101.221512 3531.0 105.069557 4176.0 121.028381 715717.0 146.059525 5410.0 162.05513 3816.0 163.086151 24785.0 177.091019 98580.0 187.0867 4501.0 189.101974 4958.0 197.067841 32324.0 207.855286 17782.0 211.084763 5766.0 219.149277 8510.0 238.024658 4107.0 263.118164 4832.0 274.122986 3732.0 291.11319 14977.0 322.142639 5699.0 347.175842 7404.0 404.19455 40951.0 430.173065 4110.0 494.504364 3891.0 547.229187 22096.0 584.888733 3607.0 666.994812 3517.0 707.319519 15619.0 725.330383 3400925.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125520 PEPMASS=703.349 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-N-[2-((2Z)-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en oylamino)ethyl]-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en amide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COc1ccc(C(=O)NC(=Cc2ccccc2)C(O)=NCCN=C(O)C(=Cc2ccccc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 INCHI=InChI=1S/C42H46N4O6/c1-29(2)27-51-35-19-15-33(16-20-35)39(47)45-37(25-31-11-7-5-8-12-31)41(49)43-23-24-44-42(50)38(26-32-13-9-6-10-14-32)46-40(48)34-17-21-36(22-18-34)52-28-30(3)4/h5-22,25-26,29-30H,23-24,27-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-25-,38-26+ INCHIAUX=MCCOCPLSPAXBKR-XLBWEEIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125520 SCANS=23084 54.170189 4018.0 55.01828 4090.0 57.070278 41086.0 61.076481 349292.0 65.039017 65880.0 66.055687 3185.0 68.997566 5476.0 71.012947 6001.0 71.060608 22575.0 72.044662 4409.0 90.976837 46872.0 111.044197 21489.0 116.049583 8793.0 118.064987 30633.0 120.044182 8369.0 121.028442 3863089.0 158.964081 4390.0 162.055069 97507.0 164.069901 4222.0 165.894272 4537.0 177.090912 872151.0 188.118469 76260.0 189.102341 56155.0 190.049805 34777.0 194.116272 4668.0 220.075058 4330.0 226.951157 28628.0 248.070831 5944.0 255.474365 3884.0 265.066803 4899.0 265.097015 81944.0 266.080658 93364.0 316.141388 4872.0 321.159729 29793.0 322.14328 1023852.0 347.174042 4616.0 362.926819 5111.0 364.201294 283401.0 365.185425 21151.0 382.212158 389198.0 418.949158 3614.0 509.254242 15300.0 535.057678 5072.0 558.576416 3970.0 710.335754 4461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125521 PEPMASS=701.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[2-((2Z)-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en oylamino)ethyl]-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en amide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COc1ccc(C(=O)NC(=Cc2ccccc2)C(O)=NCCN=C(O)C(=Cc2ccccc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 INCHI=InChI=1S/C42H46N4O6/c1-29(2)27-51-35-19-15-33(16-20-35)39(47)45-37(25-31-11-7-5-8-12-31)41(49)43-23-24-44-42(50)38(26-32-13-9-6-10-14-32)46-40(48)34-17-21-36(22-18-34)52-28-30(3)4/h5-22,25-26,29-30H,23-24,27-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-25-,38-26+ INCHIAUX=MCCOCPLSPAXBKR-XLBWEEIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125521 SCANS=23085 63.454071 3285.0 85.040558 43879.0 93.034813 22900.0 101.039917 19497.0 108.021637 5410.0 111.383842 3155.0 112.985313 6712.0 116.050529 100488.0 116.059151 5995.0 118.029938 228229.0 118.676491 3472.0 146.025009 138776.0 148.039993 29065.0 159.032608 5712.0 160.040894 19423.0 162.057159 4514.0 180.659744 3603.0 182.073608 13776.0 193.086731 6135.0 209.061264 390026.0 210.068878 120885.0 214.063263 3526.0 216.10379 7288.0 221.061172 7510.0 230.094162 33806.0 235.145752 33462.0 236.072128 24946.0 261.06778 18140.0 262.075073 233328.0 263.082764 3716.0 267.139069 100082.0 275.083405 58168.0 276.091858 19101.0 289.752014 3251.0 294.148468 4343.0 310.762543 3489.0 319.145569 156600.0 332.154358 4083.0 363.170837 5296.0 380.198334 691982.0 406.177338 48945.0 411.229736 3817.0 508.226593 14999.0 683.324951 373537.0 701.335205 376704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125522 PEPMASS=737.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-N-[2-((2Z)-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en oylamino)ethyl]-2-{[4-(2-methylpropoxy)phenyl]carbonylamino}-3-phenylprop-2-en amide CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)COc1ccc(C(=O)NC(=Cc2ccccc2)C(O)=NCCN=C(O)C(=Cc2ccccc2)NC(=O)c2ccc(OCC(C)C)cc2)cc1 INCHI=InChI=1S/C42H46N4O6/c1-29(2)27-51-35-19-15-33(16-20-35)39(47)45-37(25-31-11-7-5-8-12-31)41(49)43-23-24-44-42(50)38(26-32-13-9-6-10-14-32)46-40(48)34-17-21-36(22-18-34)52-28-30(3)4/h5-22,25-26,29-30H,23-24,27-28H2,1-4H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/b37-25-,38-26+ INCHIAUX=MCCOCPLSPAXBKR-XLBWEEIWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125522 SCANS=23086 90.933212 4816.0 92.391418 3926.0 96.326317 2806.0 100.653419 3188.0 104.302063 3303.0 108.576622 3291.0 112.985649 5450.0 118.030128 7595.0 118.67321 3146.0 142.054688 3084.0 146.024384 9475.0 209.060394 25477.0 210.070816 3650.0 230.09375 4218.0 258.201813 3039.0 262.074463 30067.0 267.139008 4388.0 272.759705 2789.0 301.875946 3631.0 319.145447 6649.0 380.201019 27446.0 390.126007 2995.0 602.223511 4075.0 683.322937 17327.0 701.337219 62625.0 736.661377 3372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125523 PEPMASS=470.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquino lyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H25N3O5/c29-23(26-17-8-9-21-22(14-17)33-13-12-32-21)16-28-20-7-3-2-6-18(20)19(15-24(28)30)25(31)27-10-4-1-5-11-27/h2-3,6-9,14-15H,1,4-5,10-13,16H2,(H,26,29) INCHIAUX=UZWWSNLZJSVJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125523 SCANS=23087 82.397659 2776.0 92.376343 3343.0 104.284813 3714.0 111.899818 2307.0 136.211105 2752.0 157.972824 3170.0 170.673828 2696.0 185.400406 3038.0 390.081879 3129.0 452.160248 3973.0 470.168274 1470239.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125524 PEPMASS=448.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquino lyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H25N3O5/c29-23(26-17-8-9-21-22(14-17)33-13-12-32-21)16-28-20-7-3-2-6-18(20)19(15-24(28)30)25(31)27-10-4-1-5-11-27/h2-3,6-9,14-15H,1,4-5,10-13,16H2,(H,26,29) INCHIAUX=UZWWSNLZJSVJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125524 SCANS=23088 69.070251 51829.0 73.904343 2148.0 74.171143 2868.0 84.080994 23704.0 88.18177 2605.0 95.036171 3204.0 98.096481 114731.0 104.283768 3266.0 106.064041 3388.0 112.075638 168262.0 116.105949 2653.0 118.65345 3012.0 119.08551 4017.0 125.396584 2967.0 128.04921 14147.0 128.455963 2716.0 130.06517 27132.0 151.062973 13513.0 156.044067 11511.0 157.052704 2764.0 158.059738 50117.0 162.382111 2476.0 169.075623 29198.0 185.070343 4083.0 186.054932 78627.0 194.833405 2803.0 198.47525 2798.0 208.112564 3003.0 209.990204 3154.0 213.066559 6617.0 225.138489 45742.0 241.133331 13904.0 257.127991 222744.0 269.128021 317937.0 270.131775 5344.0 295.30838 3412.0 297.122833 661803.0 298.125702 5215.0 310.153961 5687.0 358.928406 2985.0 422.070129 2728.0 458.740753 2921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125525 PEPMASS=446.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquino lyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H25N3O5/c29-23(26-17-8-9-21-22(14-17)33-13-12-32-21)16-28-20-7-3-2-6-18(20)19(15-24(28)30)25(31)27-10-4-1-5-11-27/h2-3,6-9,14-15H,1,4-5,10-13,16H2,(H,26,29) INCHIAUX=UZWWSNLZJSVJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125525 SCANS=23089 73.966057 2925.0 78.082932 2684.0 83.375198 2458.0 104.303139 3504.0 122.024353 22428.0 128.050583 139506.0 128.061386 4566.0 142.066391 5340.0 144.045639 12274.0 146.061218 10383.0 149.011826 10024.0 156.045731 18667.0 157.053345 49146.0 157.995331 2587.0 172.040359 34069.0 174.056198 3020.0 174.956238 3651.0 176.035294 4777.0 184.040375 120138.0 184.05864 5307.0 185.048508 6253.0 225.140198 5233.0 227.119614 13414.0 237.103287 11404.0 241.135025 32415.0 255.114151 114348.0 269.129242 35046.0 271.108826 23752.0 295.108459 42360.0 446.172394 277422.0 457.529358 3043.0 535.476562 2821.0 621.530884 2801.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125526 PEPMASS=492.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquino lyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCCCC1 INCHI=InChI=1S/C25H25N3O5/c29-23(26-17-8-9-21-22(14-17)33-13-12-32-21)16-28-20-7-3-2-6-18(20)19(15-24(28)30)25(31)27-10-4-1-5-11-27/h2-3,6-9,14-15H,1,4-5,10-13,16H2,(H,26,29) INCHIAUX=UZWWSNLZJSVJAR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125526 SCANS=23090 50.40477 2076.0 55.053909 2770.0 58.099949 2173.0 60.53944 2582.0 62.878071 2481.0 114.625648 2432.0 121.03437 2509.0 128.050018 3382.0 203.279404 2422.0 280.142548 2569.0 301.46701 2807.0 446.172546 6001.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125527 PEPMASS=174.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[N-(carboxymethyl)carbamoyl]prop-2-enoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(O)=NCC(=O)O INCHI=InChI=1S/C6H7NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2-1- INCHIAUX=JKCBZBFTTXFZGH-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125527 SCANS=23091 53.002701 24122.0 53.939732 2979.0 55.018452 6588.0 55.934952 4297.0 56.935478 2828.0 61.229061 2603.0 68.997887 4383.0 69.184593 2946.0 71.013191 172314.0 72.081047 4719.0 72.937553 6008.0 76.039688 408028.0 82.005211 5108.0 82.029053 193492.0 82.393898 2725.0 90.947861 3280.0 92.368202 2579.0 99.00779 1652339.0 105.935349 2702.0 110.023727 3520993.0 113.963791 3789.0 117.018311 28145.0 128.0345 39986.0 129.953476 2741.0 138.01857 38047.0 156.029114 239414.0 174.039825 40278.0 174.128159 13452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125528 PEPMASS=172.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[N-(carboxymethyl)carbamoyl]prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(O)=NCC(=O)O INCHI=InChI=1S/C6H7NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2-1- INCHIAUX=JKCBZBFTTXFZGH-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125528 SCANS=23092 57.034019 12656.0 60.543362 2341.0 62.828499 2301.0 66.091751 2219.0 68.997749 15393.0 70.029419 10264.0 71.013573 4348.0 74.024513 307181.0 82.029694 124806.0 82.035263 3955.0 84.045319 264897.0 85.029243 3222.0 86.638763 2393.0 96.009109 30286.0 98.024673 19971.0 99.925774 11092.0 100.040459 55847.0 101.172058 2568.0 107.126549 2106.0 109.016968 3653.0 110.024719 153597.0 112.003807 3895.0 124.521606 2267.0 126.019112 2741.0 127.02726 4881.0 128.035233 23768.0 128.87764 3048.0 136.219055 2645.0 142.217606 2526.0 150.94838 2202.0 154.014542 248142.0 157.98349 2226.0 159.017273 24804.0 171.253342 2340.0 171.909927 2672.0 172.024826 3901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125529 PEPMASS=196.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[N-(carboxymethyl)carbamoyl]prop-2-enoic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(O)=NCC(=O)O INCHI=InChI=1S/C6H7NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2-1- INCHIAUX=JKCBZBFTTXFZGH-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125529 SCANS=23093 51.940479 5176.0 55.152618 2419.0 55.859631 2158.0 55.934891 22585.0 56.828259 1905.0 56.96529 17310.0 61.0112 31394.0 62.019001 3554.0 67.935226 2577.0 71.92981 9652.0 72.937553 27624.0 79.021408 17927.0 83.929939 7948.0 87.906761 4742.0 90.947853 34190.0 98.021294 75676.0 98.028122 2937.0 101.950302 4187.0 102.948486 3467.0 104.281693 2187.0 105.917412 3680.0 105.934471 2061.0 106.925056 3838.0 108.958267 8381.0 117.935143 2312.0 118.924843 17425.0 118.943207 9636.0 119.950706 4118.0 120.989723 12004.0 121.564934 2265.0 124.935783 10311.0 128.98613 2375.0 131.951126 4562.0 133.017578 2436.0 133.959213 10235.0 136.935379 13520.0 137.970795 2870.0 140.950928 3137.0 143.974716 2533.0 146.99614 4918.0 147.263504 2335.0 149.961655 4865.0 172.977524 9872.0 190.986237 4050.0 196.022079 79764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125530 PEPMASS=345.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2Z)-3-[N-(carboxymethyl)carbamoyl]prop-2-enoic acid CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(O)=NCC(=O)O INCHI=InChI=1S/C6H7NO5/c8-4(1-2-5(9)10)7-3-6(11)12/h1-2H,3H2,(H,7,8)(H,9,10)(H,11,12)/b2-1- INCHIAUX=JKCBZBFTTXFZGH-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125530 SCANS=23094 60.101189 2204.0 66.748657 2598.0 74.024612 12534.0 84.045212 8746.0 101.187103 2490.0 110.024651 4883.0 118.661186 2555.0 136.225494 2319.0 154.001541 2571.0 154.014206 25066.0 172.025726 22861.0 173.075531 2235.0 193.885208 3373.0 287.560883 2772.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125531 PEPMASS=451.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=celastrol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C INCHI=InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 INCHIAUX=KQJSQWZMSAGSHN-JJWQIEBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125531 SCANS=23095 54.593441 2759.0 59.870159 2775.0 67.054573 5114.0 81.069748 13833.0 91.054199 3829.0 92.383141 3761.0 93.069504 3463.0 95.085503 69343.0 97.605164 2803.0 99.996521 2525.0 104.293404 3118.0 105.06971 6697.0 107.085159 11398.0 109.100998 12307.0 117.069603 4185.0 119.085533 4290.0 121.100937 11975.0 123.11702 2832.0 133.100845 4539.0 135.116287 5152.0 143.08551 2832.0 145.100677 29907.0 147.116913 6964.0 149.132355 11644.0 153.070129 9849.0 154.077438 5553.0 155.085449 39404.0 158.072845 31550.0 159.116898 2964.0 165.069656 2932.0 168.058655 2901.0 169.101013 16988.0 173.095642 20816.0 174.066528 2929.0 183.079956 19852.0 185.059753 10931.0 186.067169 33682.0 187.110855 3799.0 191.179001 24254.0 195.116608 6386.0 197.095474 22296.0 199.075317 11085.0 200.082825 117916.0 201.090744 2161029.0 203.178635 4841.0 213.090729 4347.0 215.106339 206418.0 217.19548 4624.0 223.111191 12838.0 227.106476 5106.0 237.183304 3912.0 241.121826 39756.0 243.137207 27019.0 255.135925 3869.0 257.153076 65807.0 269.153107 3290.0 405.27832 54102.0 433.274231 3807.0 451.282776 68171.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125532 PEPMASS=449.27 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=celastrol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C INCHI=InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 INCHIAUX=KQJSQWZMSAGSHN-JJWQIEBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125532 SCANS=23096 50.56723 2432.0 64.385246 2425.0 75.084503 2468.0 77.544296 2710.0 79.977051 2028.0 92.569702 2279.0 102.170097 2589.0 104.306137 3118.0 114.503777 2561.0 125.890282 2439.0 182.090652 2469.0 200.083435 24325.0 201.091644 4930.0 201.315887 2877.0 208.456055 10537.0 211.076462 3246.0 215.070145 2546.0 225.092056 16382.0 232.073608 33472.0 238.100403 5173.0 251.107681 12542.0 252.114029 5160.0 253.123306 49496.0 265.123413 21090.0 321.185425 2652.0 347.201538 38366.0 361.217865 50724.0 375.232941 42390.0 389.248291 9716.0 390.256775 10181.0 405.280884 19826.0 449.269745 185157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125533 PEPMASS=898.329 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=paclitaxel CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-VAZQATRQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125533 SCANS=23097 69.034233 15439.0 73.96579 4962.0 74.413834 4210.0 77.03952 3625.0 77.650703 3604.0 79.513733 3637.0 79.770844 4484.0 83.049652 4465.0 85.029213 18871.0 92.395432 4487.0 93.034607 26439.0 95.013611 6196.0 95.050034 4981.0 97.029663 23727.0 100.84465 3614.0 108.022003 4454.0 109.029053 5686.0 111.045197 6345.0 121.029663 1503340.0 123.045059 5825.0 123.081757 6966.0 124.016693 8559.0 135.081299 6592.0 149.060776 4340.0 151.076492 6825.0 157.997101 5023.0 161.061142 6444.0 165.092773 36635.0 175.077179 4561.0 181.087311 6210.0 189.056137 4108.0 191.072601 15199.0 203.073059 4268.0 215.108002 9175.0 229.124283 17044.0 313.145782 4430.0 319.155243 315018.0 331.156525 5909.0 361.167969 21016.0 373.165924 69255.0 403.175873 34060.0 465.193787 4878.0 525.213318 285904.0 792.308838 7495.0 825.573792 4539.0 890.364807 4714.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125534 PEPMASS=876.32 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=paclitaxel CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-VAZQATRQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125534 SCANS=23098 65.038857 10034.0 67.054588 50827.0 69.033821 31791.0 69.07019 6237.0 69.469292 4737.0 77.038872 29969.0 79.054527 131035.0 79.059471 8858.0 81.033661 48512.0 81.070068 47153.0 82.392082 4933.0 83.049393 17959.0 91.054367 200494.0 93.069969 137478.0 95.049187 127298.0 95.08567 58497.0 97.065086 6561.0 99.043831 5220.0 103.054192 39683.0 104.277077 5795.0 105.033501 1208025.0 105.069893 262723.0 106.528427 5417.0 107.049637 34752.0 107.085419 66804.0 109.064819 54941.0 109.101143 9935.0 111.043999 7798.0 115.054291 27417.0 116.06221 8840.0 117.069847 44982.0 118.064941 20808.0 119.049011 10867.0 119.085533 134427.0 121.064743 94056.0 121.101143 72807.0 123.043869 7955.0 123.080307 67405.0 126.03109 8405.0 128.061951 40616.0 129.069794 60720.0 130.077515 8117.0 131.049088 7513.0 131.085617 54679.0 133.064941 92459.0 133.101089 93164.0 135.043884 9404.0 135.080414 51336.0 137.060272 10924.0 137.096283 21770.0 141.070236 33409.0 142.077576 42843.0 143.085526 93597.0 144.041931 51347.0 144.093597 9339.0 145.06459 38052.0 145.101517 56601.0 147.043686 7751.0 147.080139 50234.0 147.117096 7303.0 149.059631 35154.0 149.09584 44726.0 149.753174 5215.0 151.075256 25295.0 153.069763 26718.0 154.077835 29923.0 155.085815 55631.0 156.093201 47477.0 157.065277 8172.0 157.101074 72200.0 158.072662 10374.0 159.080688 57296.0 159.117218 25057.0 161.059769 18671.0 161.096039 40692.0 163.075378 8085.0 165.069336 62910.0 166.077621 31993.0 167.071014 8427.0 167.085495 64815.0 168.093842 38983.0 169.064011 7053.0 169.100983 80783.0 170.109482 22187.0 171.080368 25707.0 171.116592 33575.0 172.088303 12053.0 173.059952 7311.0 173.095917 36585.0 173.132324 5285.0 175.07547 30620.0 177.054535 7449.0 177.091461 10910.0 178.077759 27050.0 179.085205 90629.0 180.09317 43045.0 181.064346 10837.0 181.100998 75863.0 182.07312 21848.0 182.109848 23865.0 183.080811 29916.0 183.116913 50079.0 184.087784 9773.0 185.096375 39440.0 185.132996 20593.0 187.075378 10636.0 187.111816 9662.0 189.091827 6420.0 191.085846 27441.0 192.09314 25543.0 193.101578 64632.0 194.108612 43431.0 195.080872 34071.0 195.116776 62356.0 196.087585 23071.0 196.123459 10026.0 197.096756 57369.0 197.132156 23758.0 198.104813 7598.0 199.075226 5989.0 199.112289 31817.0 201.088547 8457.0 201.127182 6006.0 205.101639 53499.0 206.108917 65370.0 207.0811 9097.0 207.116287 42135.0 208.088348 18092.0 208.124786 21436.0 209.097275 48344.0 209.132538 43519.0 210.10408 29125.0 210.140549 8116.0 210.189545 9816.0 211.11203 30656.0 211.14827 21310.0 212.119949 10382.0 213.092743 8624.0 213.126984 21266.0 215.106522 9182.0 220.124161 38330.0 221.096359 10151.0 221.132965 30880.0 222.102737 39741.0 223.111176 52680.0 223.147659 6599.0 224.119995 21084.0 225.091232 21121.0 225.127472 22419.0 227.105881 8023.0 227.143509 10871.0 228.452255 5033.0 230.110672 7921.0 233.096359 31182.0 234.102463 9635.0 235.110977 8946.0 235.148575 29235.0 236.119125 7451.0 237.094284 4682.0 237.126389 42874.0 239.106979 10555.0 239.14328 32718.0 241.122208 6247.0 247.111908 8112.0 248.121246 10542.0 249.127686 21741.0 251.106033 9244.0 251.143326 6059.0 253.126465 5715.0 253.159454 18666.0 255.137009 19168.0 262.083984 33941.0 263.143219 21537.0 267.137421 24890.0 269.11911 6526.0 276.715393 5468.0 279.138245 7936.0 281.153198 34914.0 290.07666 50061.0 291.137207 18386.0 308.088898 3179619.0 309.147156 42217.0 327.159241 53813.0 345.169586 10268.0 349.139984 31342.0 350.099823 11042.0 351.16098 5602.0 365.17215 12065.0 405.382111 5453.0 409.161804 106524.0 411.178528 29234.0 425.192963 20681.0 427.170776 10170.0 469.183258 96427.0 471.179443 42949.0 487.205658 8595.0 503.204102 29121.0 509.216095 80489.0 513.190613 9030.0 531.198547 1316863.0 533.21228 28095.0 547.229248 117470.0 549.210876 31123.0 554.220703 4998.0 591.219543 1050340.0 609.231079 9610.0 632.247437 6070.0 694.258972 66225.0 816.299133 136594.0 876.319763 541023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125535 PEPMASS=854.338 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=paclitaxel CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-VAZQATRQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125535 SCANS=23099 61.851021 3920.0 65.038933 9118.0 66.688042 5343.0 67.054619 21271.0 69.034027 23403.0 69.070396 4943.0 77.039032 22179.0 79.054588 95525.0 80.210907 4117.0 81.033836 24479.0 81.070282 20453.0 85.028488 5589.0 91.054413 229782.0 91.060837 8054.0 92.366943 4200.0 93.070099 74256.0 95.049347 90430.0 95.055527 8374.0 95.085564 31843.0 101.234016 3781.0 103.054268 23098.0 104.280121 3631.0 105.033569 1901182.0 105.069847 152996.0 106.065109 7830.0 106.10273 4455.0 107.049057 20177.0 107.08564 40621.0 109.064796 30193.0 109.101387 4647.0 111.043839 6688.0 115.054237 9077.0 116.062263 6737.0 117.069946 19817.0 118.065437 89421.0 119.049347 54820.0 119.085548 64629.0 120.042953 4438.0 121.064583 77215.0 121.101547 33972.0 122.060097 409578.0 123.044411 6147.0 123.080299 31974.0 128.062149 16697.0 129.070053 25449.0 131.049301 4375.0 131.085754 43416.0 133.064774 79408.0 133.101349 76548.0 135.043976 7357.0 135.080551 31573.0 136.075806 6972.0 137.059769 7315.0 137.096268 4909.0 139.075485 5179.0 141.070206 10055.0 142.07753 16517.0 143.085175 42493.0 145.065109 25649.0 145.101379 32685.0 147.044586 7287.0 147.080276 32199.0 149.059753 35414.0 149.095963 37140.0 151.075272 19357.0 151.111877 7957.0 153.580109 4797.0 154.076767 7967.0 155.0858 33109.0 156.094086 9277.0 157.064545 6659.0 157.101822 37002.0 157.114395 4576.0 159.080597 52431.0 159.116837 10701.0 161.059845 18199.0 161.095932 48473.0 163.074905 7784.0 165.070221 25651.0 166.077728 8318.0 167.071274 7953.0 167.085724 25874.0 168.093735 20294.0 169.101273 40046.0 170.109573 5815.0 171.080551 24611.0 171.117233 18615.0 173.060806 5305.0 173.095932 25480.0 173.132843 4588.0 175.075806 8099.0 175.111725 4551.0 177.054916 21061.0 177.091171 24022.0 178.07753 9945.0 179.085739 50286.0 180.093094 22473.0 181.064621 5908.0 181.100845 32357.0 181.150253 4322.0 182.109421 10289.0 183.080856 18331.0 183.116913 29159.0 185.096298 23485.0 187.07576 5106.0 187.111862 17972.0 189.090317 5241.0 191.085693 6756.0 192.09317 9591.0 193.101837 36597.0 194.109421 29194.0 195.08165 18752.0 195.117203 37562.0 196.089066 15135.0 196.12468 5450.0 197.096283 27582.0 197.132584 21379.0 199.112961 6462.0 201.09201 5273.0 202.078461 5861.0 205.101242 27048.0 206.10939 41402.0 207.08107 6966.0 207.11734 25097.0 207.90239 25627.0 208.124176 4342.0 209.09668 36324.0 209.133209 22260.0 210.106201 7122.0 211.111664 21608.0 211.147705 9652.0 213.127838 10466.0 215.085449 5756.0 217.100418 6604.0 219.080444 8948.0 219.11734 9088.0 220.125549 27211.0 221.096848 8760.0 221.132156 29740.0 222.104385 19180.0 223.112717 41553.0 223.147812 6118.0 224.11937 7715.0 225.0914 8938.0 225.127319 18255.0 227.106659 6926.0 227.141769 7767.0 230.108871 8820.0 233.096329 23608.0 234.104828 5896.0 235.111496 8154.0 235.147049 18069.0 237.126892 33256.0 239.107239 9942.0 239.143677 33401.0 240.101562 239347.0 245.13208 17208.0 247.11142 8872.0 248.12001 18174.0 249.127274 25356.0 251.106384 9560.0 251.142792 9285.0 253.123917 6598.0 253.159195 27342.0 255.138107 5874.0 261.126099 6432.0 263.143036 68638.0 265.122803 10068.0 266.128845 5846.0 267.138153 29848.0 268.096405 55033.0 269.081268 8592.0 269.11734 5209.0 269.153961 6822.0 271.16925 6885.0 279.137787 8342.0 281.153503 68124.0 283.13208 5313.0 285.147491 16095.0 286.107086 291077.0 291.137085 42885.0 297.148682 8727.0 299.16394 23978.0 303.403534 7229.0 309.148499 116811.0 327.1586 125138.0 345.169281 25490.0 369.169067 18850.0 387.180634 35503.0 431.183105 6994.0 439.196594 8441.0 449.195221 8375.0 509.216766 86293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125536 PEPMASS=888.3 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=paclitaxel CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-VAZQATRQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125536 SCANS=23100 65.697578 3425.0 72.992897 5387.0 92.387863 5420.0 93.034317 6100.0 97.029663 5116.0 111.044838 6056.0 114.145607 3353.0 119.05069 6805.0 121.029678 527863.0 124.016098 4509.0 165.092331 8401.0 185.412582 3999.0 215.107132 4556.0 233.116974 5567.0 242.119431 3489.0 284.093048 20776.0 313.14917 5221.0 319.115326 4195.0 319.155701 115149.0 331.155518 5471.0 361.166077 7425.0 373.166412 38543.0 403.176483 9002.0 482.261963 3929.0 510.392273 4069.0 525.213379 119357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125537 PEPMASS=852.324 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=paclitaxel CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(N=C(O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C INCHI=InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1 INCHIAUX=RCINICONZNJXQF-VAZQATRQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125537 SCANS=23101 59.013371 8469.0 64.441383 3327.0 66.749382 4142.0 69.03418 5740.0 71.013512 8771.0 72.992722 6493.0 85.029243 18443.0 92.3862 4763.0 93.03434 18370.0 97.029411 17023.0 104.294693 4421.0 111.045097 6172.0 115.463478 3631.0 119.050423 8141.0 121.029556 981762.0 157.98114 3944.0 165.092087 32268.0 165.618256 3435.0 175.077103 5186.0 185.407364 3899.0 191.071609 5586.0 205.123367 4784.0 210.093948 4080.0 215.108826 5722.0 229.123306 7908.0 238.086151 8022.0 247.131027 3653.0 266.082306 8439.0 284.092957 35960.0 298.783447 3709.0 313.146423 6723.0 319.155334 211883.0 343.155792 14305.0 355.157135 6762.0 361.165588 14286.0 373.166229 33096.0 403.174286 11470.0 525.213745 91233.0 730.769348 4151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125538 PEPMASS=392.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=DYHBCIUQRGLWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125538 SCANS=23102 56.025291 2223.0 66.746857 2896.0 95.123001 2369.0 104.290733 2734.0 110.04129 35412.0 128.05069 166792.0 142.066437 10074.0 144.045395 26824.0 146.061081 17808.0 156.045593 27276.0 157.053299 61545.0 158.024414 4183.0 167.061279 3061.0 169.077591 6089.0 172.040466 41621.0 174.056137 9698.0 176.035782 3073.0 183.092789 4960.0 184.040314 147304.0 185.048737 2870.0 195.055618 3408.0 211.124222 3979.0 212.106827 3876.0 213.103241 26894.0 223.087265 5555.0 227.119324 13345.0 241.098312 144625.0 255.113815 47267.0 257.093781 41566.0 265.680725 2561.0 281.093506 57649.0 392.141937 249012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125539 PEPMASS=394.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=DYHBCIUQRGLWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125539 SCANS=23103 55.054829 11666.0 58.43047 2045.0 66.762123 2197.0 70.065392 10983.0 72.747566 2076.0 84.081078 57311.0 96.044724 4924.0 96.5093 2642.0 98.060127 88873.0 109.26783 3040.0 116.725983 2172.0 125.855522 2676.0 128.0495 5193.0 130.064835 12707.0 156.044388 9598.0 158.060181 21865.0 160.076828 3134.0 169.075882 13550.0 185.072083 4031.0 186.054916 40480.0 211.122498 14702.0 227.11792 5080.0 243.112808 82640.0 255.089981 2868.0 255.112549 122763.0 283.107422 251275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125540 PEPMASS=416.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=DYHBCIUQRGLWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125540 SCANS=23104 66.735229 2872.0 73.700844 2160.0 78.216553 2328.0 89.087067 2387.0 92.369888 2735.0 113.87355 2971.0 159.415039 2198.0 356.079895 2544.0 416.137817 793645.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125541 PEPMASS=438.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-fluorophenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(F)cc1 INCHI=InChI=1S/C22H20FN3O3/c23-15-7-9-16(10-8-15)24-20(27)14-26-19-6-2-1-5-17(19)18(13-21(26)28)22(29)25-11-3-4-12-25/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27) INCHIAUX=DYHBCIUQRGLWPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125541 SCANS=23105 110.041351 4835.0 118.666634 2252.0 128.051208 18509.0 135.054596 2385.0 146.16452 2341.0 156.045578 3621.0 157.053787 8976.0 160.581619 2419.0 168.582657 2635.0 172.040863 4404.0 184.040497 23357.0 241.098312 16931.0 267.016602 2459.0 281.092407 8539.0 374.235992 2425.0 392.141907 70121.0 434.147278 2607.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125542 PEPMASS=324.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aristolochic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 INCHI=InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) INCHIAUX=BBFQZRXNYIEMAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125542 SCANS=23106 53.00264 3590.0 53.864422 2817.0 55.018291 99778.0 55.02113 5894.0 63.678711 2726.0 66.742554 3775.0 68.997467 111360.0 78.046509 5357.0 90.046257 5406.0 91.053703 3992.0 92.02565 3195.0 102.046303 36323.0 103.04187 3339.0 103.05381 12452.0 113.038147 19553.0 115.041389 4539.0 115.044724 3532.0 115.0541 55106.0 117.057091 7353.0 118.041077 4457.0 118.649918 3624.0 126.046158 80597.0 127.041344 36097.0 127.052589 5586.0 128.062057 14016.0 128.472473 3437.0 129.033676 3873.0 129.05687 7824.0 129.069183 3959.0 130.040634 16926.0 131.037598 3958.0 131.048904 13334.0 131.453094 3485.0 136.211273 3652.0 137.038696 15183.0 139.042664 11131.0 139.054077 282705.0 140.049408 134537.0 141.057098 26419.0 141.069778 30259.0 142.040771 6029.0 143.048981 16872.0 145.064743 7875.0 149.059753 7373.0 151.041458 260840.0 152.061829 18781.0 153.057083 309787.0 154.028763 7007.0 154.041107 108523.0 154.064377 13530.0 155.036301 24138.0 155.048889 16597.0 155.061005 7361.0 156.044052 8370.0 157.051987 31432.0 157.063583 8962.0 158.035995 17355.0 164.049255 584431.0 165.057404 19248.0 166.064911 225417.0 167.035843 19503.0 167.049438 27497.0 167.072876 24689.0 168.043701 16452.0 168.079803 5051.0 169.051712 64500.0 169.065002 56442.0 170.035736 11778.0 170.059952 31274.0 171.043915 22948.0 179.03624 308318.0 180.043381 52403.0 181.051743 110040.0 182.035965 120042.0 182.059631 83288.0 183.029617 38305.0 183.046921 6234.0 183.067154 4369.0 184.038223 27375.0 184.07518 43179.0 185.04631 17212.0 185.062164 9149.0 186.030945 7541.0 192.043213 146241.0 193.052063 18670.0 194.059799 264364.0 195.029358 4720.0 196.037842 13609.0 196.075226 39922.0 197.047043 22807.0 198.054276 14305.0 207.031036 133645.0 208.037613 28463.0 209.046295 126456.0 209.067078 4504.0 210.030823 30256.0 210.05455 32105.0 211.025467 54685.0 213.041122 28482.0 220.038956 54512.0 221.046509 4701.0 222.054535 143961.0 224.048477 6728.0 224.070984 16830.0 225.056107 11823.0 227.057388 25400.0 235.025726 33485.0 236.033752 15716.0 237.041611 2183642.0 238.04924 4522.0 239.033081 7645.0 240.039734 5362.0 240.065872 11488.0 241.038284 3953.0 250.049576 60188.0 251.033752 40300.0 252.065384 17815.0 253.036575 3813.0 254.056168 29996.0 255.051865 21572.0 264.027405 36445.0 265.036438 2230623.0 279.028046 63969.0 280.059845 771082.0 282.046936 4944.0 294.052094 6996.0 307.048523 11761.0 309.02536 5600.0 324.04953 3456711.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125543 PEPMASS=364.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aristolochic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3 INCHI=InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20) INCHIAUX=BBFQZRXNYIEMAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125543 SCANS=23107 56.639011 1937.0 57.84288 2017.0 60.137501 2185.0 61.233662 2366.0 78.622719 2429.0 80.878822 2443.0 81.028877 2398.0 82.397263 3018.0 92.374237 3019.0 92.380402 2791.0 93.360497 2230.0 104.287483 2683.0 116.673691 2219.0 136.207153 2408.0 157.967163 3107.0 318.049042 17435.0 364.041901 208211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125544 PEPMASS=283.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208594 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12C=Cc3occc3C1CCC13CC(=O)C(CCC12)C3 INCHI=InChI=1S/C19H22O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h5-7,9,12,14,17H,2-4,8,10-11H2,1H3/t12?,14-,17+,18-,19+/m1/s1 INCHIAUX=ZUHATORLUREVSD-XCXYRMJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125544 SCANS=23108 53.039169 4972.0 55.054661 15939.0 57.07029 4120.0 60.12162 2905.0 67.054573 23828.0 67.76519 2400.0 69.070236 12357.0 71.049339 13254.0 73.979652 2609.0 76.237968 2361.0 79.054314 19562.0 81.07016 41697.0 82.110558 2328.0 83.049217 10266.0 83.08567 4078.0 85.064919 4837.0 91.054024 19857.0 93.069923 48593.0 95.049118 3409.0 95.085533 70297.0 97.064888 4987.0 97.10112 4869.0 99.08017 2976.0 103.053993 5327.0 105.069778 16154.0 107.085732 19633.0 107.694427 2470.0 109.064796 2776.0 109.101021 13680.0 113.095963 12328.0 115.054153 11057.0 117.069801 26282.0 118.583527 2525.0 119.08577 19461.0 121.064262 3839.0 121.101212 26128.0 128.061707 12848.0 128.996918 2517.0 129.069809 37237.0 131.049072 1440267.0 133.064697 17220.0 133.100555 4290.0 139.112198 3243.0 141.069672 9796.0 143.085205 22561.0 145.064636 326565.0 146.069885 3401.0 147.043518 9486.0 147.080292 13990.0 147.117142 9651.0 151.110397 4879.0 153.993317 2473.0 155.085724 9683.0 157.064636 114165.0 159.08049 18182.0 165.069443 2792.0 165.127365 5196.0 167.086273 5596.0 169.065582 17869.0 169.101196 2907.0 171.080124 80714.0 173.095795 10307.0 181.064575 22590.0 181.100983 5617.0 183.080414 24515.0 185.095718 23873.0 195.079727 48090.0 197.095856 15861.0 199.111038 6150.0 209.096115 26867.0 211.111145 5176.0 213.126846 5388.0 221.096313 5078.0 223.111267 23867.0 225.127121 5504.0 237.127426 16662.0 239.142563 12520.0 265.158234 177277.0 283.168701 162825.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125545 PEPMASS=265.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208594 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12C=Cc3occc3C1CCC13CC(=O)C(CCC12)C3 INCHI=InChI=1S/C19H22O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h5-7,9,12,14,17H,2-4,8,10-11H2,1H3/t12?,14-,17+,18-,19+/m1/s1 INCHIAUX=ZUHATORLUREVSD-XCXYRMJOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125545 SCANS=23109 53.03907 2771.0 55.05476 16886.0 57.070309 3448.0 58.350441 2250.0 67.054611 36421.0 69.070183 13591.0 79.05442 5225.0 80.699783 2362.0 81.070129 52512.0 91.054611 2565.0 93.069839 11471.0 95.085564 91977.0 105.06971 3003.0 107.085632 4123.0 109.101044 26304.0 111.011627 2462.0 117.069641 11820.0 119.085281 5121.0 121.10128 4442.0 128.061768 9739.0 129.069901 46173.0 131.049118 82114.0 131.059753 4256.0 141.069794 15016.0 143.085892 23168.0 145.064865 19271.0 147.116806 8922.0 152.061722 3639.0 153.06929 4150.0 155.049057 5448.0 155.085541 15776.0 157.064682 141864.0 165.069839 11390.0 166.077713 9963.0 167.085373 38809.0 168.056427 8735.0 169.064758 48874.0 171.080215 97375.0 179.084793 5472.0 181.064514 113183.0 181.100967 39468.0 183.080261 56907.0 185.09639 21194.0 191.084885 2936.0 193.101318 3412.0 194.072739 15689.0 195.080246 149571.0 195.115479 9695.0 196.087479 3970.0 197.095963 14244.0 207.080536 16837.0 208.088303 17982.0 209.095917 125005.0 210.104233 4899.0 221.095276 31913.0 222.103226 17261.0 223.111496 67201.0 235.11084 12925.0 236.11911 20178.0 237.126953 33432.0 250.13475 17529.0 265.158264 526269.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125546 PEPMASS=151.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homovanillyl alcohol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCO)ccc1O INCHI=InChI=1S/C9H12O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,10-11H,4-5H2,1H3 INCHIAUX=XHUBSJRBOQIZNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125546 SCANS=23110 53.039108 10883.0 54.179729 2184.0 65.039032 23719.0 67.054619 3214.0 68.952469 8996.0 68.982582 2947.0 79.054482 13831.0 80.062363 5627.0 81.069847 2743.0 82.014076 4395.0 82.405602 2807.0 86.99295 13459.0 91.054352 998291.0 93.070053 4029.0 95.049187 105446.0 95.085258 3047.0 100.02446 33123.0 103.053978 4012.0 104.292847 2847.0 105.003433 16778.0 105.07003 9854.0 107.47554 7391.0 108.056908 13271.0 109.064743 3159.0 115.20005 2286.0 116.481392 2896.0 118.035004 11658.0 119.049072 631586.0 123.043602 2950.0 123.08062 13672.0 128.019257 41242.0 136.051788 107297.0 137.059647 61954.0 146.030106 4208.0 146.969116 2901.0 151.075211 638976.0 151.130692 10747.0 160.075821 3745.0 239.087631 2155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125547 PEPMASS=341.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-iodo-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Nc2c(I)cccc2C2C=CCC12 INCHI=InChI=1S/C13H12INO2/c14-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)15-11(8)10/h1-3,5-7,9,12,15H,4H2,(H,16,17) INCHIAUX=CNQHYGCDWZHJEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125547 SCANS=23111 52.031269 4389.0 53.039082 3336.0 57.418259 3170.0 64.567009 2791.0 66.739197 2753.0 76.557137 3581.0 81.03373 5260.0 82.395119 3033.0 94.041351 115148.0 95.049088 3802.0 103.041588 6723.0 104.049316 3253.0 104.2761 3196.0 104.283386 2886.0 105.03334 4921.0 129.069748 3151.0 130.064941 86521.0 135.044067 3114.0 137.18782 2585.0 143.07283 19933.0 143.084732 7800.0 144.044464 6709.0 144.08078 20138.0 145.088852 21761.0 152.06279 2790.0 153.069885 4713.0 154.06488 115179.0 155.072632 11957.0 156.08049 15110.0 157.088654 10753.0 158.059402 4833.0 159.104355 10997.0 167.073242 13846.0 168.080597 552786.0 168.518906 2648.0 169.064453 4555.0 169.088425 354790.0 170.096191 460411.0 171.104187 4123.0 172.075317 106213.0 173.083466 54899.0 184.075562 130422.0 187.099442 11898.0 196.073318 3846.0 197.082458 3737.0 201.077866 12303.0 215.093811 128200.0 215.11731 4964.0 225.10257 3901.0 229.94574 807046.0 230.940781 13405.0 255.961502 51026.0 257.941071 15235.0 271.956879 5150.0 275.951141 276346.0 293.9776 19064.0 295.992493 988675.0 297.109894 3140.0 299.950043 4500.0 304.86615 2739.0 312.887115 2875.0 314.003204 83364.0 323.988403 11633.0 341.997955 566351.0 342.171356 6967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125548 PEPMASS=339.984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-iodo-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Nc2c(I)cccc2C2C=CCC12 INCHI=InChI=1S/C13H12INO2/c14-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)15-11(8)10/h1-3,5-7,9,12,15H,4H2,(H,16,17) INCHIAUX=CNQHYGCDWZHJEN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125548 SCANS=23112 57.252579 2457.0 73.958557 3119.0 75.740143 2563.0 82.40554 3490.0 84.535683 2288.0 92.387123 3244.0 93.15741 2389.0 94.493446 2686.0 117.342842 2427.0 126.904991 1091025.0 181.112259 2578.0 209.140381 4304.0 237.902008 3151.0 276.507965 2506.0 295.994507 2755.0 321.693176 2718.0 339.983765 337972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125549 PEPMASS=284.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2-oxo-3-hydrobenzoxazol-3-yl)-7,8-dioxabicyclo[3.2.1]octan-2-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(n2c(=O)oc3ccccc32)C2COC1O2 INCHI=InChI=1S/C13H11NO5/c15-9-5-8(11-6-17-12(9)18-11)14-7-3-1-2-4-10(7)19-13(14)16/h1-4,8,11-12H,5-6H2 INCHIAUX=SDNPWXVGSFCVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125549 SCANS=23113 51.269161 1909.0 53.82489 2019.0 75.416168 2297.0 82.391762 2993.0 84.959808 5133.0 87.167297 2370.0 105.697113 2511.0 149.02153 2428.0 153.977646 2095.0 260.932648 10207.0 284.052551 378384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125550 PEPMASS=262.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2-oxo-3-hydrobenzoxazol-3-yl)-7,8-dioxabicyclo[3.2.1]octan-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(n2c(=O)oc3ccccc32)C2COC1O2 INCHI=InChI=1S/C13H11NO5/c15-9-5-8(11-6-17-12(9)18-11)14-7-3-1-2-4-10(7)19-13(14)16/h1-4,8,11-12H,5-6H2 INCHIAUX=SDNPWXVGSFCVMZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125550 SCANS=23114 53.039162 2241.0 64.31192 1975.0 66.776863 2331.0 69.033737 4330.0 69.809631 2039.0 70.065918 2294.0 70.890244 2660.0 71.80619 2157.0 80.04969 4821.0 81.033684 9866.0 82.390846 2656.0 84.66684 2371.0 84.959763 10740.0 91.033524 2101.0 95.085716 3774.0 97.028481 308243.0 99.044273 4800.0 104.274529 2510.0 108.044312 14401.0 121.064743 18711.0 127.03904 26369.0 135.080185 10817.0 136.039307 646102.0 149.095673 2393.0 178.414444 2361.0 220.627548 2784.0 262.070526 45153.0 262.216431 24819.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125551 PEPMASS=113.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=sorbic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)O INCHI=InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ INCHIAUX=WSWCOQWTEOXDQX-MQQKCMAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125551 SCANS=23115 55.01857 11506.0 57.03429 245316.0 65.039322 232248.0 66.749336 10673.0 67.054962 1910898.0 69.03418 69140.0 71.049843 189048.0 71.940933 24801.0 80.174812 9787.0 82.407379 9789.0 85.065376 53569.0 94.883728 11355.0 95.049713 996688.0 104.298363 12355.0 113.059937 161703.0 126.34063 8922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125552 PEPMASS=95.0491 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=sorbic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC=CC=CC(=O)O INCHI=InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ INCHIAUX=WSWCOQWTEOXDQX-MQQKCMAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125552 SCANS=23116 53.003029 27882.0 53.998322 3574.0 55.018608 24715.0 57.614208 2375.0 58.391159 2442.0 65.039284 550622.0 67.054939 1550056.0 69.183937 3644.0 72.028717 3416.0 80.332359 2992.0 82.401199 3414.0 95.049622 112281.0 95.060707 3368.0 95.068489 5327.0 95.086212 16566.0 185.401291 3332.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125553 PEPMASS=641.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(3-bromophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2cccc(Br)c2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25BrN2O4/c38-24-14-9-13-23(21-24)30(31-35(42)28-19-10-18-26(33(28)39-36(31)43)22-11-3-1-4-12-22)32-34(41)27-17-7-8-20-29(27)40(37(32)44)25-15-5-2-6-16-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=DFWXIEXTXIJSGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125553 SCANS=23117 89.038643 9519.0 92.049561 5230.0 92.942673 3960.0 116.049347 37532.0 144.044205 20339.0 162.054855 405438.0 165.070389 4700.0 167.07225 29871.0 168.080933 88961.0 170.096481 19562.0 195.067917 5770.0 196.075729 1196087.0 204.080963 6094.0 208.959824 16001.0 210.09137 47702.0 219.069565 5597.0 219.769714 4178.0 220.077774 8744.0 237.077942 7558.0 238.08609 10734025.0 248.070557 39542.0 280.112061 4510.0 283.144592 4616.0 296.106659 34184.0 308.441376 4001.0 324.101532 356108.0 325.108276 59091.0 336.038147 8863.0 358.021423 14811.0 404.027405 189206.0 641.107178 330431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125554 PEPMASS=663.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-[(3-bromophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2cccc(Br)c2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25BrN2O4/c38-24-14-9-13-23(21-24)30(31-35(42)28-19-10-18-26(33(28)39-36(31)43)22-11-3-1-4-12-22)32-34(41)27-17-7-8-20-29(27)40(37(32)44)25-15-5-2-6-16-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=DFWXIEXTXIJSGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125554 SCANS=23118 57.741581 2762.0 59.49295 2654.0 63.244598 2903.0 69.57383 3116.0 92.385063 3985.0 97.758797 3040.0 136.215561 4148.0 150.260895 2971.0 151.913345 3984.0 170.499084 2885.0 260.068085 963651.0 262.258423 3545.0 278.077057 5388.0 291.934967 3338.0 301.094391 40829.0 301.416504 3344.0 332.417084 3160.0 359.826447 3029.0 377.868927 3856.0 426.009521 40394.0 487.83139 3173.0 663.076172 22709.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125555 PEPMASS=639.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-[(3-bromophenyl)(4-hydroxy-2-oxo-8-phenyl(3-hydroquinolyl))methyl]-4-hydroxy -1-phenylhydroquinolin-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(C(c2cccc(Br)c2)c2c(O)nc3c(-c4ccccc4)cccc3c2O)c(O)c2ccccc2n1-c1ccccc1 INCHI=InChI=1S/C37H25BrN2O4/c38-24-14-9-13-23(21-24)30(31-35(42)28-19-10-18-26(33(28)39-36(31)43)22-11-3-1-4-12-22)32-34(41)27-17-7-8-20-29(27)40(37(32)44)25-15-5-2-6-16-25/h1-21,30,41H,(H2,39,42,43) INCHIAUX=DFWXIEXTXIJSGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125555 SCANS=23119 53.15316 2825.0 65.998177 4490.0 92.393806 4146.0 93.034561 61012.0 116.050613 103260.0 117.03437 4951.0 142.029755 57969.0 160.040436 102427.0 167.767944 3090.0 192.08194 65283.0 208.076584 4946.0 236.071793 1748640.0 475.396759 3476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125556 PEPMASS=408.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl 3-nitrobenzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 INCHI=InChI=1S/C22H14ClNO5/c23-18-5-1-3-15(13-18)7-12-21(25)16-8-10-20(11-9-16)29-22(26)17-4-2-6-19(14-17)24(27)28/h1-14H/b12-7+ INCHIAUX=JBRIHHBXRSZNKM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125556 SCANS=23120 50.015678 4933.0 51.02338 4560.0 52.031288 13054.0 53.03904 6761.0 55.01836 12886.0 59.005291 2699.0 62.561291 2762.0 63.023399 2955.0 75.023239 13540.0 76.031128 24524.0 79.017967 15706.0 81.033737 65126.0 91.017868 3163.0 92.02581 61076.0 104.025833 13665.0 106.732147 2687.0 107.012947 12626.0 120.0205 16049.0 135.159073 3122.0 136.015533 1011906.0 137.015182 85946.0 150.018539 1564093.0 154.024658 2790.0 165.010071 121513.0 168.029465 6310.0 202.915207 3364.0 251.427307 2889.0 259.634949 2781.0 270.039093 12758.0 296.054657 65124.0 368.131348 2795.0 371.858795 2827.0 401.798279 2939.0 408.062897 807307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125557 PEPMASS=408.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl 3-nitrobenzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 INCHI=InChI=1S/C22H14ClNO5/c23-18-5-1-3-15(13-18)7-12-21(25)16-8-10-20(11-9-16)29-22(26)17-4-2-6-19(14-17)24(27)28/h1-14H/b12-7+ INCHIAUX=JBRIHHBXRSZNKM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125557 SCANS=23121 51.023472 3185.0 52.03146 5198.0 53.039139 4670.0 55.018391 10231.0 75.023407 4775.0 76.031113 20935.0 79.018227 13685.0 81.033813 54962.0 82.483528 2999.0 92.025749 40222.0 102.046463 17211.0 104.025757 6250.0 104.283661 3372.0 107.012733 5384.0 120.020943 5270.0 125.246811 2731.0 136.015671 777586.0 137.015305 59949.0 140.033173 3238.0 150.018707 1201240.0 164.9953 5481.0 165.010208 93650.0 168.028915 11153.0 270.039215 3472.0 282.074249 2940.0 296.055511 44913.0 327.034851 2911.0 408.062897 591347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125558 PEPMASS=406.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl 3-nitrobenzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 INCHI=InChI=1S/C22H14ClNO5/c23-18-5-1-3-15(13-18)7-12-21(25)16-8-10-20(11-9-16)29-22(26)17-4-2-6-19(14-17)24(27)28/h1-14H/b12-7+ INCHIAUX=JBRIHHBXRSZNKM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125558 SCANS=23122 103.291908 2207.0 107.271263 2489.0 122.024353 20756.0 132.33728 2392.0 161.635071 2231.0 166.014328 5702.0 182.03717 4384.0 196.486908 2333.0 198.031754 4722.0 211.039734 5693.0 221.060898 14281.0 230.617783 2448.0 237.018677 3529.0 240.030411 3459.0 247.040375 2840.0 303.234985 3300.0 328.073761 14664.0 331.053253 70130.0 347.047607 6039.0 359.047333 33998.0 375.04184 26531.0 406.048431 465845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125559 PEPMASS=406.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl 3-nitrobenzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(Cl)c1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 INCHI=InChI=1S/C22H14ClNO5/c23-18-5-1-3-15(13-18)7-12-21(25)16-8-10-20(11-9-16)29-22(26)17-4-2-6-19(14-17)24(27)28/h1-14H/b12-7+ INCHIAUX=JBRIHHBXRSZNKM-KPKJPENVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125559 SCANS=23123 63.13327 2115.0 65.936302 2234.0 67.642532 2043.0 72.804237 2276.0 77.687691 2068.0 92.380074 2413.0 122.024963 5023.0 157.973984 2654.0 205.908981 2692.0 211.039688 2692.0 235.797668 2486.0 236.833115 2725.0 242.076279 2760.0 316.692993 2413.0 331.053253 25381.0 359.048126 12222.0 375.043579 5184.0 405.988129 5469.0 406.048706 167424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125560 PEPMASS=144.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-NAPHTHYLAMINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cccc2ccccc12 INCHI=InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 INCHIAUX=RUFPHBVGCFYCNW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125560 SCANS=23124 53.03923 9403.0 53.273331 8607.0 53.413319 8236.0 66.533447 9494.0 81.974953 9027.0 92.383881 13923.0 99.724663 8977.0 103.054543 447974.0 104.288872 11766.0 115.054619 20300.0 117.070129 427631.0 118.662148 9229.0 127.053772 77391.0 128.062271 43637.0 131.04953 13369.0 138.396484 11572.0 143.072937 556023.0 143.608475 9215.0 144.080734 4268220.0 145.064728 326177.0 155.060226 298222.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125561 PEPMASS=136.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125561 SCANS=23125 62.719601 5376.0 67.029694 6828.0 94.040421 153320.0 109.011276 8061.0 109.051453 15000.0 109.498688 7303.0 112.050858 24453.0 119.035393 332638.0 121.087349 10013.0 122.554626 6178.0 136.022247 141328.0 136.061829 4739170.0 136.112198 40310.0 136.960266 5672.0 137.045868 246659.0 139.683853 6031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125562 PEPMASS=134.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125562 SCANS=23126 65.01403 8960.0 68.025017 3680.0 92.025398 89313.0 92.396042 2834.0 107.036392 343912.0 108.602341 3136.0 134.047287 937489.0 134.865601 4180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125563 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxyphenylacetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cccc(O)c1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125563 SCANS=23127 56.88348 10225.0 65.039421 67075.0 66.209778 9757.0 75.871887 8707.0 79.055168 13316.0 93.034531 106491.0 104.282738 10434.0 106.99334 13465.0 107.05027 370872.0 107.058739 11769.0 109.029282 9047.0 121.02948 146808.0 136.016312 12892.0 151.0401 11936.0 167.975357 8999.0 168.774338 10466.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125564 PEPMASS=374.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,3S,13R,14R)-3-(phenylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0<2,14>. 0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)c1ccccc1 INCHI=InChI=1S/C23H19NO4/c25-21(14-7-2-1-3-8-14)20-19-17-12-27-23(28-17)22(26)18(19)16-11-10-13-6-4-5-9-15(13)24(16)20/h1-11,16-20,23H,12H2/t16-,17?,18+,19+,20+,23?/m1/s1 INCHIAUX=QDRYBDPHWJYSCP-OBGJOFEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125564 SCANS=23128 53.547409 2280.0 68.931259 2681.0 82.394188 3707.0 95.573357 2137.0 96.528557 2172.0 97.491913 2730.0 105.033478 13199.0 118.883339 2940.0 136.207169 3408.0 145.064743 13360.0 168.080536 26851.0 168.856964 2565.0 172.075562 3880.0 180.081039 4470.0 196.075668 314622.0 224.070435 550324.0 254.080887 315632.0 279.103363 3206.0 374.138092 40273.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125565 PEPMASS=373.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2S,3S,13R,14R)-3-(phenylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0<2,14>. 0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)c1ccccc1 INCHI=InChI=1S/C23H19NO4/c25-21(14-7-2-1-3-8-14)20-19-17-12-27-23(28-17)22(26)18(19)16-11-10-13-6-4-5-9-15(13)24(16)20/h1-11,16-20,23H,12H2/t16-,17?,18+,19+,20+,23?/m1/s1 INCHIAUX=QDRYBDPHWJYSCP-OBGJOFEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125565 SCANS=23129 61.710899 2229.0 82.386543 2240.0 89.666611 2257.0 90.97683 5333.0 103.054817 2319.0 105.033524 18550.0 106.03656 4761.0 146.500244 2459.0 157.064606 42966.0 158.068161 44255.0 168.0793 3436.0 169.084961 2901.0 170.060455 4328.0 171.0634 2585.0 196.075592 13076.0 197.079285 5697.0 224.07019 26933.0 225.074173 23278.0 254.079788 2777.0 301.067047 2631.0 327.119934 5662.0 373.125122 82502.0 592.61499 2821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125566 PEPMASS=444.153 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqui nolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-3-25(4-2)23(29)17-12-22(28)26(18-8-6-5-7-16(17)18)13-21(27)24-15-9-10-19-20(11-15)31-14-30-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,27) INCHIAUX=ZFHGCDKLDQMIKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125566 SCANS=23130 53.092838 2276.0 55.799438 2419.0 68.644211 2536.0 73.958672 2422.0 92.3853 2773.0 104.294533 2728.0 118.664192 3457.0 123.086731 2495.0 136.221558 2521.0 157.937653 2457.0 199.010971 2418.0 213.158386 2539.0 239.067719 2670.0 444.152466 1400095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125567 PEPMASS=422.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqui nolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-3-25(4-2)23(29)17-12-22(28)26(18-8-6-5-7-16(17)18)13-21(27)24-15-9-10-19-20(11-15)31-14-30-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,27) INCHIAUX=ZFHGCDKLDQMIKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125567 SCANS=23131 64.532677 2309.0 66.745232 2985.0 72.040451 3467.0 72.044807 68199.0 86.091171 4068.0 86.096642 68979.0 92.379097 3010.0 100.075783 207961.0 104.289017 3248.0 118.658882 2914.0 128.049789 5483.0 130.065125 44955.0 132.043869 3128.0 133.052078 33212.0 133.623611 2493.0 136.207672 2988.0 137.047836 3166.0 146.059677 4758.0 155.060318 35579.0 156.044662 12601.0 157.051773 13975.0 158.060089 51695.0 158.096268 12634.0 161.047348 4535.0 174.092209 3145.0 183.092514 3401.0 184.099487 83921.0 185.106308 11482.0 186.054703 18982.0 201.102539 13778.0 210.286682 3192.0 210.589844 2677.0 213.138824 5379.0 216.089508 51594.0 227.081741 10538.0 228.08905 2901.0 229.09697 4109.0 229.133133 6028.0 245.128342 194461.0 251.002792 2697.0 257.128235 193389.0 258.131989 2968.0 285.123169 550918.0 286.127838 3355.0 298.155609 9846.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125568 PEPMASS=420.156 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqui nolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-3-25(4-2)23(29)17-12-22(28)26(18-8-6-5-7-16(17)18)13-21(27)24-15-9-10-19-20(11-15)31-14-30-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,27) INCHIAUX=ZFHGCDKLDQMIKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125568 SCANS=23132 53.80854 2316.0 65.998131 3469.0 68.001213 2395.0 71.692543 2442.0 95.013588 6221.0 107.037407 3914.0 108.045677 3496.0 114.497482 2863.0 116.050453 4697.0 118.56015 2659.0 128.050522 315563.0 130.066132 12364.0 131.037582 5539.0 131.386169 2476.0 134.024582 21025.0 136.040176 17413.0 142.066406 15642.0 144.04538 63258.0 144.081726 3586.0 146.061005 26603.0 155.037781 5785.0 156.04567 72796.0 157.053177 106491.0 158.006851 2848.0 158.024612 11550.0 158.061844 3681.0 172.040405 73326.0 174.055573 27961.0 176.035431 12289.0 183.032608 5357.0 184.040222 335145.0 185.04776 4254.0 185.439636 2985.0 196.064667 9741.0 214.125046 4473.0 215.082428 11725.0 215.11882 27027.0 225.103226 15480.0 229.13443 25233.0 231.11377 5936.0 243.113617 260910.0 257.104553 3140.0 257.129608 88753.0 259.10849 60087.0 283.108704 83137.0 323.171326 3523.0 420.156433 311253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125569 PEPMASS=466.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[4-(N,N-diethylcarbamoyl)-2-oxohydroqui nolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCO3)c2ccccc12 INCHI=InChI=1S/C23H23N3O5/c1-3-25(4-2)23(29)17-12-22(28)26(18-8-6-5-7-16(17)18)13-21(27)24-15-9-10-19-20(11-15)31-14-30-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,27) INCHIAUX=ZFHGCDKLDQMIKO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125569 SCANS=23133 54.583031 2175.0 71.315323 2515.0 71.720047 2333.0 82.418152 2601.0 92.399048 4230.0 104.308861 3937.0 128.050308 14141.0 157.053543 3726.0 172.040054 2606.0 173.518738 2573.0 177.152222 2517.0 184.040115 16205.0 225.147659 2588.0 228.060104 2465.0 243.113525 16231.0 283.107117 3423.0 420.157227 49134.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125570 PEPMASS=488.897 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4,5-dibromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c(O)ccc12 INCHI=InChI=1S/C20H10Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,23H,(H,25,26) INCHIAUX=YVPBVWICNJPHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125570 SCANS=23134 80.625847 3672.0 83.8666 2848.0 89.078003 3359.0 118.879982 8033.0 120.878067 7702.0 140.662109 3104.0 167.072891 14752.0 189.069946 6170.0 202.077438 13082.0 211.353638 3458.0 218.072342 22885.0 219.079239 4501.0 224.081314 86420.0 225.085297 6101.0 231.07988 23403.0 246.067154 57587.0 247.074585 14997.0 252.111176 7440.0 257.058044 12584.0 258.067657 44153.0 259.075073 49455.0 274.06131 17587.0 275.06897 8241.0 285.054382 18171.0 286.061798 4784.0 287.069305 18756.0 302.057617 6150.0 305.951874 4299.0 308.991455 19658.0 320.989838 129280.0 322.967285 5204.0 324.985718 36708.0 325.993713 4670.0 331.061707 7021.0 332.670898 3642.0 335.978516 34381.0 336.985199 587368.0 337.993378 45404.0 338.961243 4018.0 346.96875 19433.0 348.985687 46159.0 352.980499 172279.0 353.9888 18291.0 362.964325 42473.0 363.972443 133648.0 364.980103 474592.0 380.973877 44138.0 381.982788 379034.0 384.870392 12833.0 391.969635 6509.0 392.976471 15460.0 408.970093 77413.0 409.978271 6504.0 426.894867 32033.0 442.890442 78684.0 444.906311 298362.0 470.885254 51373.0 471.893768 14206.0 488.50116 31037.0 488.896088 5340400.0 490.894348 4758.0 546.854553 4013.0 564.863586 5538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125571 PEPMASS=486.882 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4,5-dibromo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c(O)ccc12 INCHI=InChI=1S/C20H10Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,23H,(H,25,26) INCHIAUX=YVPBVWICNJPHCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125571 SCANS=23135 69.661301 2877.0 78.91864 1370887.0 92.384033 3058.0 93.056259 2676.0 103.334953 3065.0 104.293343 3568.0 121.460083 3162.0 199.055527 2796.0 220.643051 3320.0 227.049759 5047.0 242.213287 3559.0 243.046112 3691.0 245.060898 4958.0 255.0448 7211.0 256.053131 3491.0 258.032257 4123.0 259.039795 5196.0 266.984528 4891.0 271.041626 3445.0 283.039459 14348.0 285.053864 4935.0 292.960266 4231.0 296.956604 4778.0 305.968231 6802.0 309.962341 6034.0 321.963684 3620.0 333.963593 110242.0 334.971619 16144.0 336.951263 15466.0 337.958069 56148.0 340.946136 6522.0 348.950165 31762.0 349.958221 28427.0 352.982178 54842.0 360.950531 138450.0 361.958313 6364.0 362.966309 317810.0 377.954224 4724.0 382.976562 4035.0 440.87915 4847.0 441.884674 128583.0 442.892365 297328.0 469.182678 3089.0 486.882416 735273.0 588.61322 3612.0 800.133972 3441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125572 PEPMASS=661.396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phorbol 12-myristate 13-acetate CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-RGYGYFBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125572 SCANS=23136 56.158909 2851.0 56.340321 2978.0 57.425549 2565.0 59.013371 44078.0 59.03159 2493.0 65.632149 2590.0 66.758583 2780.0 88.4842 2965.0 92.398613 4429.0 120.599533 3238.0 187.450241 2917.0 216.457672 3213.0 220.680145 3036.0 227.201843 48780.0 369.169189 4877.0 451.545807 3143.0 465.171356 3285.0 557.673523 3357.0 615.389709 6914.0 685.137451 3176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125573 PEPMASS=639.387 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phorbol 12-myristate 13-acetate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-RGYGYFBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125573 SCANS=23137 55.017879 3873.0 55.05434 5677.0 61.120232 3625.0 62.181969 3165.0 62.768791 3831.0 66.743797 3305.0 67.054222 8531.0 67.310501 3494.0 69.033783 47965.0 72.854103 3605.0 76.22419 3511.0 79.05381 21315.0 81.027847 3755.0 81.069397 15187.0 83.0494 36003.0 87.222893 4163.0 91.054321 27103.0 92.377777 6078.0 93.069412 18875.0 95.048592 6234.0 95.084846 18874.0 105.069656 42597.0 105.650543 3979.0 105.975052 3774.0 107.084808 19278.0 109.027473 7229.0 109.064087 8467.0 109.100304 3902.0 115.054024 6082.0 117.069107 20018.0 118.655434 3810.0 119.085609 27478.0 121.063843 17239.0 121.099876 14950.0 128.061615 8835.0 129.068893 24292.0 130.076691 4419.0 131.085388 27183.0 133.063828 7078.0 133.100662 12619.0 135.07959 16545.0 137.095337 5885.0 139.117081 4069.0 141.069 14319.0 142.076874 19090.0 143.085373 35097.0 144.092316 5775.0 145.06395 21570.0 145.100952 26660.0 147.079529 22214.0 153.069214 6611.0 154.077225 5424.0 155.085495 31044.0 156.092316 15981.0 157.064117 7877.0 157.100357 23994.0 158.107986 4528.0 159.080307 35074.0 159.11557 19017.0 161.059296 5323.0 161.095322 21196.0 163.073959 5963.0 165.069031 25444.0 166.076904 16504.0 167.084915 25270.0 168.092834 5740.0 169.06369 5225.0 169.10144 28290.0 170.108582 4075.0 171.080139 43839.0 171.115662 22012.0 172.087296 15741.0 173.096207 29733.0 175.074051 7128.0 175.111771 4550.0 177.089035 4195.0 178.076736 7700.0 179.085678 27646.0 180.092606 18903.0 181.063461 7769.0 181.100983 43155.0 182.108109 5494.0 183.079651 8345.0 183.11615 16253.0 184.088333 6814.0 185.095673 46730.0 185.127426 4389.0 186.102783 19815.0 187.07428 7225.0 187.11084 23079.0 187.669418 3782.0 189.089127 4315.0 191.084976 7920.0 192.091965 25384.0 193.10112 43058.0 194.106598 8400.0 195.079681 21472.0 195.116135 33347.0 196.086884 22497.0 197.096222 29642.0 197.13092 6763.0 198.102554 6259.0 199.074493 6582.0 199.110916 44239.0 200.11795 6865.0 201.09021 5618.0 203.085632 5018.0 203.105072 7495.0 204.093063 5263.0 205.100174 15507.0 206.108215 6099.0 207.115753 24787.0 208.087189 24322.0 208.123596 7250.0 209.095718 56825.0 210.102097 17523.0 211.11145 43122.0 212.082367 5564.0 213.089905 4649.0 213.126556 14503.0 215.10614 4372.0 217.100403 22645.0 217.121429 6251.0 218.107544 7125.0 219.079956 4667.0 219.117035 7623.0 220.089096 4680.0 220.122849 4124.0 221.094696 18949.0 221.131577 6453.0 222.103394 7499.0 223.111343 50076.0 223.147751 6621.0 224.117783 16126.0 225.090012 4888.0 225.126526 15101.0 227.105865 8959.0 232.122986 17462.0 233.094284 7354.0 233.130875 4144.0 234.104584 4599.0 235.110733 49312.0 236.117966 23315.0 237.125458 15017.0 237.164398 4834.0 238.09697 5625.0 239.105743 6314.0 239.141937 4007.0 241.12149 7079.0 245.09462 8992.0 247.149384 4723.0 249.126083 13752.0 250.133224 16046.0 251.106598 6251.0 251.141937 15330.0 251.195465 5596.0 253.121582 5123.0 260.119293 7742.0 263.106232 24219.0 265.15683 19804.0 267.136627 16864.0 267.168091 4388.0 275.141296 8750.0 278.127075 5502.0 283.168579 26699.0 293.153076 75350.0 293.189362 5129.0 293.207977 16534.0 300.110748 6995.0 311.163361 163088.0 315.13501 41896.0 317.114319 7923.0 318.121765 92413.0 329.173889 69858.0 333.145569 375948.0 334.986359 4082.0 335.164581 4358.0 351.155884 2014917.0 369.166229 98865.0 389.194275 8754.0 392.182068 37277.0 411.17688 1953298.0 452.204559 5005.0 549.140259 3899.0 579.26416 7654.0 579.364502 199043.0 639.38562 618146.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125574 PEPMASS=599.394 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phorbol 12-myristate 13-acetate CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-RGYGYFBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125574 SCANS=23138 53.02047 2738.0 58.065651 3221.0 69.033913 4260.0 73.684883 2657.0 76.667923 2576.0 79.054352 5231.0 89.071327 2794.0 91.054153 6562.0 92.381866 4055.0 93.070007 3016.0 105.069679 5998.0 107.08519 3440.0 117.069656 3001.0 129.04895 2833.0 135.080383 4315.0 142.076813 3585.0 143.085724 2833.0 153.069595 3620.0 155.08461 4820.0 159.079697 4735.0 166.076828 3191.0 169.101074 4983.0 179.085327 10633.0 181.100143 5273.0 183.116211 4085.0 192.092773 3688.0 193.10054 14037.0 195.116684 11670.0 197.131149 3455.0 199.110901 5786.0 205.100739 5680.0 207.116333 6304.0 208.088089 3093.0 209.09436 4429.0 210.103775 3129.0 211.111145 6739.0 215.665939 3432.0 217.101089 5725.0 221.094574 3725.0 222.102158 4406.0 223.111328 13451.0 235.110229 13088.0 235.14534 3381.0 239.139542 3519.0 250.136459 3829.0 265.122375 5964.0 265.157227 11692.0 293.152222 32228.0 311.163574 138317.0 311.204132 6556.0 317.232544 2873.0 329.174805 37554.0 416.831604 2974.0 599.353149 3262.0 599.628662 11129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125575 PEPMASS=651.367 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Phorbol 12-myristate 13-acetate CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O INCHI=InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30-,32-,34-,35-,36-/m1/s1 INCHIAUX=PHEDXBVPIONUQT-RGYGYFBISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125575 SCANS=23139 73.972061 3195.0 82.418373 2674.0 92.291939 2671.0 112.145309 2891.0 112.187782 3236.0 118.684357 3955.0 136.242477 4414.0 180.572632 2945.0 191.904465 2647.0 352.192902 3571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125576 PEPMASS=382.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)cc2Cl)c2ccccc12 INCHI=InChI=1S/C20H18ClN3O3/c1-12-7-8-16(15(21)9-12)23-18(25)11-24-17-6-4-3-5-13(17)14(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=RFILOXFULBNPOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125576 SCANS=23140 53.2836 2576.0 57.840439 2461.0 58.938931 2668.0 59.013451 3478.0 62.166531 2203.0 72.223801 2562.0 76.369003 2604.0 83.885338 2836.0 90.155342 2394.0 104.049767 2826.0 104.284798 3484.0 114.288277 2354.0 115.055054 3194.0 116.050507 37362.0 118.065468 2189.0 128.050461 130485.0 130.066116 118796.0 132.045166 3194.0 140.026901 18199.0 142.06543 9288.0 143.061172 5170.0 144.045258 177782.0 146.061096 4590.0 156.045563 15223.0 156.068314 18231.0 158.048203 89972.0 158.061264 81661.0 160.04007 50022.0 167.061523 5314.0 169.077072 26813.0 171.092621 75522.0 172.039825 25677.0 173.071915 63141.0 174.055801 10832.0 176.071594 22209.0 184.040283 16878.0 185.071869 58299.0 185.844269 2621.0 187.08754 10603.0 201.066666 75077.0 202.050293 22399.0 215.081497 23014.0 217.061676 41858.0 220.63562 2589.0 241.061676 28432.0 257.714142 2588.0 325.076569 3123.0 327.305847 2525.0 343.485718 2919.0 382.096405 183294.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125577 PEPMASS=406.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)cc2Cl)c2ccccc12 INCHI=InChI=1S/C20H18ClN3O3/c1-12-7-8-16(15(21)9-12)23-18(25)11-24-17-6-4-3-5-13(17)14(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=RFILOXFULBNPOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125577 SCANS=23141 83.311989 2426.0 116.748283 2643.0 118.653992 3470.0 135.315826 2907.0 136.207565 2626.0 157.965652 2764.0 263.216522 2772.0 286.604767 2519.0 388.084625 6061.0 406.092773 1031506.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125578 PEPMASS=428.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)cc2Cl)c2ccccc12 INCHI=InChI=1S/C20H18ClN3O3/c1-12-7-8-16(15(21)9-12)23-18(25)11-24-17-6-4-3-5-13(17)14(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=RFILOXFULBNPOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125578 SCANS=23142 51.48951 2539.0 52.87711 2309.0 65.945633 2226.0 88.152496 2668.0 92.376297 3433.0 92.382591 2122.0 101.049026 2202.0 103.920013 3680.0 104.289864 2418.0 116.050507 5219.0 118.655769 2336.0 128.050705 23159.0 130.066559 29088.0 136.208298 2549.0 144.045395 35533.0 156.069473 3707.0 158.048569 24171.0 158.061386 11170.0 160.04007 4592.0 169.077011 3700.0 171.092789 22898.0 172.040634 5480.0 173.071884 9476.0 184.040817 3207.0 185.071899 24719.0 201.067749 13413.0 241.062485 3293.0 291.884369 13683.0 382.096527 132595.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125579 PEPMASS=384.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-chloro-4-methylphenyl)-2-[4-(N-methylcarbamoyl)-2-oxohydroquinolyl]acetam ide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN=C(O)c1cc(=O)n(CC(O)=Nc2ccc(C)cc2Cl)c2ccccc12 INCHI=InChI=1S/C20H18ClN3O3/c1-12-7-8-16(15(21)9-12)23-18(25)11-24-17-6-4-3-5-13(17)14(10-19(24)26)20(27)22-2/h3-10H,11H2,1-2H3,(H,22,27)(H,23,25) INCHIAUX=RFILOXFULBNPOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125579 SCANS=23143 58.029289 33135.0 88.047081 2491.0 94.125977 2322.0 99.418472 2388.0 128.049545 48730.0 130.065231 120844.0 133.052414 15721.0 144.04454 13530.0 146.060196 51985.0 150.224808 2549.0 158.060074 65923.0 159.092499 5272.0 168.26828 2976.0 184.799347 2602.0 187.086777 10701.0 203.081512 146605.0 215.081329 122611.0 215.103821 5072.0 243.07637 349525.0 256.109314 10824.0 288.096222 2716.0 404.272186 2707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125580 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125580 SCANS=23144 50.066502 9262.0 59.88583 9252.0 60.5308 11416.0 66.034538 292046.0 92.049957 9885.0 94.029739 870418.0 104.271111 10388.0 108.045387 70710.0 109.012466 10472.0 111.008881 13051.0 111.019859 39483.0 112.040413 12203.0 118.639359 11937.0 136.040405 196774.0 137.035187 41199.0 157.953583 10816.0 184.061523 1064465.0 209.314758 16409.0 214.294388 12370.0 227.067322 505585.0 247.225708 10529.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125581 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125581 SCANS=23145 66.0345 116143.0 76.116257 5026.0 82.331734 5292.0 82.392517 5307.0 94.029602 343981.0 100.168381 4355.0 108.045097 26328.0 110.862267 5217.0 111.019691 7074.0 112.039291 6138.0 113.045967 4632.0 132.787323 4416.0 136.040039 91688.0 137.03508 10909.0 159.030518 6618.0 163.667038 5437.0 184.061279 456724.0 210.238281 11693.0 227.06694 242399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125582 PEPMASS=273.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125582 SCANS=23146 53.28862 2355.0 59.89378 2031.0 66.0345 3305.0 68.013641 11597.0 70.029442 3261.0 81.021492 3557.0 82.029694 3486.0 83.013206 2639.0 94.029572 15693.0 95.024857 2870.0 96.009003 4260.0 97.016457 3703.0 98.024696 18480.0 104.290268 2625.0 108.009277 24908.0 109.017082 2337.0 110.024559 38748.0 112.04026 3873.0 117.460663 2145.0 124.003357 2639.0 125.011841 68452.0 125.035004 2220.0 126.007027 88691.0 126.017593 3717.0 137.035583 2415.0 140.035187 70073.0 141.030502 106791.0 157.97908 3088.0 161.687469 2411.0 161.771622 2374.0 168.030014 3667.0 183.040909 222762.0 184.061081 15249.0 188.478012 2478.0 226.877792 3683.0 227.067261 96249.0 228.891708 3599.0 230.066589 2926.0 273.072815 243873.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125583 PEPMASS=251.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125583 SCANS=23147 54.00481 3594.0 84.844368 3637.0 98.984848 19240.0 118.632294 4101.0 135.016571 380954.0 139.036987 44328.0 153.028458 4285.0 196.987076 4809.0 250.993988 11807.0 251.063644 369505.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125584 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125584 SCANS=23148 53.909409 2012.0 60.184608 1917.0 66.034576 32253.0 66.747292 2867.0 92.383888 3564.0 94.029587 71705.0 95.055817 2255.0 96.046837 2052.0 102.988968 2671.0 108.045387 3551.0 111.647278 2100.0 130.983673 12191.0 136.040359 15232.0 137.035034 1960.0 152.917297 4396.0 158.978485 11466.0 180.912292 9643.0 184.061142 85054.0 227.067535 45344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125585 PEPMASS=263.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125585 SCANS=23149 55.228802 1870.0 70.800438 1862.0 71.993492 2153.0 82.393562 2057.0 104.278702 2374.0 111.020012 31332.0 121.514771 2334.0 169.547165 2368.0 243.570099 2285.0 263.044189 5154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125586 PEPMASS=251.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CC(O)C(CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125586 SCANS=23150 59.6222 1919.0 60.90263 2174.0 62.376659 2002.0 70.956879 2081.0 76.928131 2670.0 79.021347 2770.0 92.375 3078.0 98.98394 22286.0 104.279617 2326.0 114.354202 2225.0 118.652802 2251.0 135.016373 121892.0 136.203278 2976.0 139.036362 11669.0 149.046188 2299.0 150.425278 2447.0 184.024246 2119.0 190.922791 4194.0 251.063354 124932.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125587 PEPMASS=151.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)-Myrtenal CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CC=C(C=O)C1C2 INCHI=InChI=1S/C10H14O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m0/s1 INCHIAUX=KMRMUZKLFIEVAO-IUCAKERBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125587 SCANS=23151 50.42498 2381.0 53.002781 10725.0 53.039059 30620.0 55.018391 10648.0 55.054699 78076.0 56.96537 13426.0 57.033981 18725.0 57.07037 85697.0 59.04961 217899.0 63.419621 2971.0 64.025337 2314.0 65.038979 33276.0 67.054626 420038.0 68.952438 21956.0 68.98262 6616.0 69.033859 28258.0 69.070267 235068.0 71.049583 13372.0 73.78566 2767.0 73.939781 2802.0 79.054527 308076.0 81.033867 15682.0 81.070152 1834580.0 82.014122 12205.0 83.049316 66595.0 83.085854 12666.0 86.992851 20124.0 91.054359 260783.0 93.069977 296048.0 94.041603 3239.0 94.077759 11390.0 95.049232 95464.0 95.085609 319129.0 97.064957 4925.0 100.024353 32939.0 103.054291 22589.0 103.169029 2915.0 104.266823 2799.0 105.003197 20900.0 105.069901 510735.0 107.048378 8759.0 107.085503 161799.0 107.475563 5428.0 108.032944 5087.0 108.056839 4296.0 108.093483 10436.0 109.064819 305321.0 109.101189 126747.0 111.399307 3494.0 115.05423 3676.0 116.48114 12045.0 117.038528 11090.0 117.069458 5860.0 118.034607 10650.0 118.077507 6238.0 119.061287 2853.0 121.101379 29428.0 123.080383 59571.0 123.116798 432235.0 127.075523 6075.0 128.01915 47142.0 128.06691 10537.0 131.08548 27155.0 133.064819 68027.0 133.075989 4167.0 133.101181 186283.0 136.088333 3615.0 146.03006 5074.0 151.037689 15747.0 151.075272 109021.0 151.111755 847938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125588 PEPMASS=117.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=succinic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCC(=O)O INCHI=InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) INCHIAUX=KDYFGRWQOYBRFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125588 SCANS=23152 60.993469 11889.0 73.029297 3263564.0 92.397781 15851.0 94.101784 11803.0 99.008888 312917.0 99.925873 257747.0 104.306534 13620.0 116.928619 973649.0 117.01944 505664.0 158.002106 17354.0 212.077423 16213.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125589 PEPMASS=198.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guaiazulene CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(C)C)cc2c(C)ccc1-2 INCHI=InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 INCHIAUX=FWKQNCXZGNBPFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125589 SCANS=23153 56.416519 2139.0 66.731033 2787.0 91.054237 4153.0 100.076683 2446.0 103.220444 2547.0 115.054581 2911.0 128.0625 4447.0 129.070023 4879.0 141.069733 33432.0 142.078049 39132.0 143.085419 27477.0 152.061935 5395.0 153.069901 88250.0 155.08551 262069.0 157.100464 2531.0 167.085342 28105.0 168.093399 359987.0 181.101166 3489.0 182.108353 5111.0 183.116913 1708473.0 197.132904 41005.0 198.140366 989702.0 210.483841 3921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125590 PEPMASS=434.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C24H25N3O5/c1-31-17-11-16(12-18(13-17)32-2)25-22(28)15-27-21-8-4-3-7-19(21)20(14-23(27)29)24(30)26-9-5-6-10-26/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3,(H,25,28) INCHIAUX=FBRNSVONRJRESR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125590 SCANS=23154 52.885399 2643.0 66.749496 3424.0 72.00148 3026.0 78.178596 2883.0 82.40667 3163.0 87.924828 3658.0 92.387466 3690.0 93.969002 2729.0 97.503792 3000.0 103.920143 4321.0 104.297401 3293.0 116.050339 4357.0 128.050598 566295.0 130.065903 3016.0 131.037323 5380.0 137.048172 101812.0 142.065948 41729.0 144.045609 69792.0 146.061234 61056.0 152.071884 74020.0 156.0457 108697.0 157.05336 215476.0 157.076538 6224.0 158.024429 26816.0 158.060852 4525.0 167.061905 21580.0 169.077438 28462.0 172.040497 149620.0 174.056046 42577.0 176.035172 37924.0 181.077133 4437.0 183.03273 5568.0 183.092728 39213.0 184.040497 541039.0 185.048172 22354.0 195.056442 11438.0 195.093765 12252.0 196.063354 4873.0 197.109787 4980.0 202.050247 10272.0 209.108734 4010.0 211.124573 29118.0 212.109222 6880.0 213.103455 133266.0 223.087357 26850.0 225.103592 4887.0 226.08754 3044.0 227.119217 75171.0 229.099136 22153.0 233.944443 2980.0 241.09845 476846.0 255.114105 288428.0 257.093445 213937.0 273.125488 12215.0 281.093414 230235.0 297.901947 5019.0 317.164612 3037.0 434.17218 1084093.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125591 PEPMASS=458.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C24H25N3O5/c1-31-17-11-16(12-18(13-17)32-2)25-22(28)15-27-21-8-4-3-7-19(21)20(14-23(27)29)24(30)26-9-5-6-10-26/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3,(H,25,28) INCHIAUX=FBRNSVONRJRESR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125591 SCANS=23155 52.701939 2763.0 57.003109 2529.0 66.285042 2739.0 67.586258 2617.0 92.368111 2600.0 136.225571 3251.0 157.957886 2816.0 231.614655 2668.0 304.512665 2465.0 305.088257 4151.0 432.711426 2908.0 440.158173 6046.0 458.168396 1184580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125592 PEPMASS=436.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C24H25N3O5/c1-31-17-11-16(12-18(13-17)32-2)25-22(28)15-27-21-8-4-3-7-19(21)20(14-23(27)29)24(30)26-9-5-6-10-26/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3,(H,25,28) INCHIAUX=FBRNSVONRJRESR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125592 SCANS=23156 53.86763 2216.0 55.054691 22762.0 61.233021 2697.0 70.065651 29951.0 75.09758 2649.0 82.065491 32069.0 84.081078 110951.0 96.04483 18291.0 98.060127 151920.0 128.04924 15859.0 130.065475 25884.0 133.0522 4964.0 136.075592 15399.0 143.006332 3913.0 146.059814 25436.0 154.086548 22420.0 156.043884 11291.0 158.06012 87394.0 160.075867 27080.0 166.086304 37605.0 169.075424 17242.0 169.390747 2710.0 177.078781 5368.0 186.036148 3862.0 186.055008 104438.0 188.070786 6549.0 190.086411 4664.0 199.122421 5066.0 202.0867 4404.0 203.093216 5034.0 206.117157 6131.0 211.123398 23766.0 213.066254 5747.0 216.101654 12132.0 218.118027 21629.0 227.117416 38241.0 243.1129 158605.0 255.112686 284678.0 283.107544 594439.0 296.140106 4941.0 436.187469 17361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125593 PEPMASS=480.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3,5-dimethoxyphenyl)-2-[2-oxo-4-(pyrrolidinylcarbonyl)hydroquinolyl]acetami de CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(N=C(O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc(OC)c1 INCHI=InChI=1S/C24H25N3O5/c1-31-17-11-16(12-18(13-17)32-2)25-22(28)15-27-21-8-4-3-7-19(21)20(14-23(27)29)24(30)26-9-5-6-10-26/h3-4,7-8,11-14H,5-6,9-10,15H2,1-2H3,(H,25,28) INCHIAUX=FBRNSVONRJRESR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125593 SCANS=23157 55.11552 2322.0 66.750008 4081.0 73.028229 2337.0 83.789551 2550.0 92.388329 2680.0 104.29538 2752.0 118.662231 3020.0 128.050522 56422.0 137.04837 12749.0 141.697067 2644.0 142.066849 2807.0 144.046249 3368.0 152.072037 6035.0 155.213425 2480.0 156.045898 11854.0 157.053604 18888.0 172.040894 10209.0 174.05661 2571.0 184.040527 64355.0 209.91037 3270.0 213.104538 11430.0 223.087585 2823.0 227.119415 6143.0 241.098206 42141.0 255.113998 4536.0 257.094055 5463.0 281.092926 13359.0 315.696686 2652.0 354.617126 2736.0 434.172302 157073.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125594 PEPMASS=451.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[4-chloro-5-methyl-2-(methylethyl)phenoxy]methyl}-4-methoxyphenyl)- 1-(2-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2O)cc1COc1cc(C)c(Cl)cc1C(C)C INCHI=InChI=1S/C27H27ClO4/c1-17(2)22-15-23(28)18(3)13-27(22)32-16-20-14-19(10-12-26(20)31-4)9-11-25(30)21-7-5-6-8-24(21)29/h5-15,17,29H,16H2,1-4H3/b11-9+ INCHIAUX=AXTDJIUHCKYHJA-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125594 SCANS=23158 55.01849 4039.0 60.24601 2454.0 65.039017 4378.0 66.746857 2461.0 91.054466 4536.0 92.381073 3318.0 107.048973 20373.0 115.054268 3691.0 119.085373 5092.0 121.028198 68960.0 121.063606 2290.0 131.049225 2592.0 145.064789 5013.0 147.043686 24936.0 147.080017 6097.0 155.02562 3006.0 157.041153 5336.0 165.070312 6123.0 166.077805 5921.0 173.05899 3070.0 178.077393 11975.0 179.085709 12479.0 181.064499 10136.0 184.830307 2987.0 189.069366 4298.0 190.075821 8014.0 191.08493 14844.0 194.072952 13005.0 195.079788 6078.0 197.073669 4074.0 205.064026 5049.0 206.072769 10351.0 207.079849 24106.0 208.089066 2513.0 209.095367 5448.0 210.276321 2929.0 211.076233 3706.0 212.083115 3088.0 218.072296 18213.0 219.079758 47471.0 221.094849 5229.0 223.075989 3677.0 224.082336 11053.0 225.091324 10888.0 234.067001 17457.0 235.075546 10937.0 237.09137 23793.0 239.106491 15133.0 249.090729 49590.0 255.100601 8736.0 267.10083 227988.0 354.555939 2598.0 451.164856 9439.0 474.53302 2563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125595 PEPMASS=449.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(3-{[4-chloro-5-methyl-2-(methylethyl)phenoxy]methyl}-4-methoxyphenyl)- 1-(2-hydroxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccccc2O)cc1COc1cc(C)c(Cl)cc1C(C)C INCHI=InChI=1S/C27H27ClO4/c1-17(2)22-15-23(28)18(3)13-27(22)32-16-20-14-19(10-12-26(20)31-4)9-11-25(30)21-7-5-6-8-24(21)29/h5-15,17,29H,16H2,1-4H3/b11-9+ INCHIAUX=AXTDJIUHCKYHJA-PKNBQFBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125595 SCANS=23159 53.977348 2565.0 92.401543 3493.0 92.996094 3025.0 93.034447 37509.0 96.611992 2536.0 104.313461 3210.0 108.021332 12603.0 112.80027 2623.0 113.412651 2599.0 113.421227 3301.0 117.034813 4014.0 119.050507 9956.0 119.980766 2358.0 121.029762 3037.0 131.050003 6313.0 145.029724 20213.0 148.052628 10477.0 159.04512 3505.0 165.162186 2396.0 183.058167 303462.0 205.065552 6512.0 207.081619 78633.0 209.09726 87448.0 216.989639 3542.0 219.081024 20179.0 235.07608 24733.0 236.084579 4326.0 237.092087 321225.0 245.441605 2661.0 247.077713 5773.0 248.39946 3019.0 250.063599 5177.0 251.072403 4787.0 264.078735 6098.0 265.086945 260584.0 266.095001 21785.0 266.984924 6386.0 298.085083 31549.0 340.975403 2695.0 383.088959 3101.0 399.117523 28779.0 417.126465 104655.0 417.185852 3489.0 428.97699 5711.0 448.977234 20993.0 449.152557 470118.0 454.794495 2742.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125596 PEPMASS=164.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125596 SCANS=23160 55.93507 76237.0 60.93866 13139.0 63.507359 9855.0 69.04538 51821.0 76.933434 12084.0 90.947983 11614.0 92.02491 101281.0 94.04052 101247.0 94.697937 10237.0 95.024498 13511.0 96.056084 264806.0 97.565498 9375.0 99.917778 9345.0 104.256653 12454.0 106.208672 11635.0 106.466301 11222.0 110.034866 85572.0 112.050659 66103.0 116.951958 48114.0 117.959686 46439.0 118.967468 100614.0 119.035408 628334.0 121.051079 874463.0 122.035316 15468.0 122.060211 74638.0 134.96196 23255.0 136.062256 19928.0 136.169479 14786.0 137.045807 1138905.0 146.046692 16896.0 146.059494 20785.0 147.029617 84243.0 164.056671 4824135.0 165.040695 1606693.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125597 PEPMASS=162.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125597 SCANS=23161 62.596481 2964.0 65.014091 7270.0 65.70842 2856.0 66.72876 3746.0 67.0299 6092.0 80.651138 2938.0 82.380913 3866.0 86.051117 3215.0 92.025223 78542.0 94.041023 11270.0 101.961792 4078.0 103.920258 4806.0 104.264481 3376.0 104.928322 5055.0 118.635323 3162.0 119.036133 1223181.0 120.020142 82887.0 122.794579 3233.0 122.894058 3467.0 125.872566 4131.0 135.03125 6835.0 144.031174 31263.0 157.862961 22229.0 160.841827 7048.0 161.893417 19385.0 162.041916 1078019.0 162.838745 57137.0 162.893188 6371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125598 PEPMASS=624.973 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[3-((1E)-3-{3-[(4-bromophenyl)carbonylamino]phenyl}-3-oxoprop-1-enyl)phenyl] (4-bromophenyl)carboxamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1cccc(NC(=O)c2ccc(Br)cc2)c1 INCHI=InChI=1S/C29H20Br2N2O3/c30-23-12-8-20(9-13-23)28(35)32-25-5-1-3-19(17-25)7-16-27(34)22-4-2-6-26(18-22)33-29(36)21-10-14-24(31)15-11-21/h1-18H,(H,32,35)(H,33,36)/b16-7+ INCHIAUX=IGZRHKBMHOWIHZ-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125598 SCANS=23162 90.976501 16441.0 102.322762 3577.0 108.59169 3262.0 182.943298 8181.0 184.941589 49918.0 185.945755 6392.0 352.529938 3866.0 360.653778 4353.0 406.044952 14849.0 574.677734 3702.0 624.972351 6788852.0 831.335083 4175.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125599 PEPMASS=646.982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-((1E)-3-{3-[(4-bromophenyl)carbonylamino]phenyl}-3-oxoprop-1-enyl)phenyl] (4-bromophenyl)carboxamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1cccc(NC(=O)c2ccc(Br)cc2)c1 INCHI=InChI=1S/C29H20Br2N2O3/c30-23-12-8-20(9-13-23)28(35)32-25-5-1-3-19(17-25)7-16-27(34)22-4-2-6-26(18-22)33-29(36)21-10-14-24(31)15-11-21/h1-18H,(H,32,35)(H,33,36)/b16-7+ INCHIAUX=IGZRHKBMHOWIHZ-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125599 SCANS=23163 92.05014 6313.0 92.393593 4206.0 102.956772 69347.0 104.307472 3634.0 112.985703 34216.0 144.045959 4214.0 170.026871 3639.0 198.939545 6451.0 218.062073 14735.0 233.073151 23438.0 235.088333 11259.0 238.931519 23218.0 245.076035 3567.0 246.056244 16049.0 248.95961 7398.0 261.067413 69435.0 263.086243 3108.0 268.826904 2895.0 288.054382 5105.0 289.061798 49610.0 297.987335 15373.0 306.920502 32637.0 325.982269 31315.0 372.003784 4360.0 374.906464 7925.0 402.013428 180688.0 417.025696 21571.0 442.99057 4078.0 445.019653 255079.0 453.946259 4747.0 600.977661 2309850.0 637.724182 3509.0 891.110718 3336.0 1136.806396 3727.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125600 PEPMASS=600.977 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-[3-((1E)-3-{3-[(4-bromophenyl)carbonylamino]phenyl}-3-oxoprop-1-enyl)phenyl] (4-bromophenyl)carboxamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1cccc(NC(=O)c2ccc(Br)cc2)c1 INCHI=InChI=1S/C29H20Br2N2O3/c30-23-12-8-20(9-13-23)28(35)32-25-5-1-3-19(17-25)7-16-27(34)22-4-2-6-26(18-22)33-29(36)21-10-14-24(31)15-11-21/h1-18H,(H,32,35)(H,33,36)/b16-7+ INCHIAUX=IGZRHKBMHOWIHZ-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125600 SCANS=23164 86.275879 3123.0 90.933601 26360.0 92.050209 21313.0 92.400337 3754.0 104.304817 4306.0 112.985046 4306.0 118.029823 7022.0 142.029388 4011.0 144.045059 8889.0 146.923416 5167.0 159.699493 3737.0 170.024384 9030.0 198.940536 28667.0 203.974869 3476.0 218.061172 44735.0 220.078232 4153.0 233.072159 58503.0 235.087906 22596.0 244.06395 4027.0 245.071976 7268.0 246.055954 40888.0 259.051605 8529.0 261.066925 167651.0 261.098236 5785.0 264.065643 4410.0 271.971954 15033.0 274.037415 3741.0 283.971161 8851.0 287.044861 4704.0 288.054932 14837.0 289.061859 107039.0 297.985504 31582.0 325.981628 56337.0 328.903503 8520.0 365.094269 15922.0 372.00473 4173.0 374.016357 8814.0 400.000183 4680.0 401.028992 7922.0 401.952942 7707.0 402.013489 294293.0 417.024872 34005.0 445.019531 339248.0 453.946198 7794.0 481.938263 5128.0 600.977722 5646538.0 628.482361 4339.0 784.428162 4194.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125601 PEPMASS=602.991 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-[3-((1E)-3-{3-[(4-bromophenyl)carbonylamino]phenyl}-3-oxoprop-1-enyl)phenyl] (4-bromophenyl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1cccc(NC(=O)c2ccc(Br)cc2)c1 INCHI=InChI=1S/C29H20Br2N2O3/c30-23-12-8-20(9-13-23)28(35)32-25-5-1-3-19(17-25)7-16-27(34)22-4-2-6-26(18-22)33-29(36)21-10-14-24(31)15-11-21/h1-18H,(H,32,35)(H,33,36)/b16-7+ INCHIAUX=IGZRHKBMHOWIHZ-FRKPEAEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125601 SCANS=23165 93.855583 3483.0 94.041428 31280.0 104.281677 3628.0 106.91188 3799.0 112.014771 7644.0 120.04406 5396.0 130.065079 4172.0 130.948959 147256.0 139.325943 3295.0 154.948883 23668.0 158.943665 18561.0 167.085861 4297.0 172.037888 4051.0 172.959351 78495.0 177.068909 20492.0 182.943466 4018421.0 193.088409 59599.0 194.095764 28128.0 194.934509 6328.0 200.954178 8186.0 203.072403 19993.0 204.080475 87773.0 219.091431 22343.0 220.09845 44041.0 222.091003 52087.0 230.0849 4202.0 247.086502 7495.0 262.921967 7063.0 301.168457 3489.0 301.979889 29472.0 309.983307 14321.0 323.116699 4435.0 330.910492 7547.0 398.895935 6395.0 403.043213 1632839.0 574.659912 3846.0 584.980225 278031.0 602.98999 76451.0 1183.880859 4063.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125602 PEPMASS=378.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-Iodo-5'-deoxyadenosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1OC(CI)C(O)C1O INCHI=InChI=1S/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 INCHIAUX=FUWWLIOFNXNKQR-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125602 SCANS=23166 56.781239 3020.0 57.033932 12914.0 74.471802 3133.0 74.533249 2578.0 80.500938 2725.0 92.024017 3287.0 94.0401 40442.0 109.049873 2810.0 119.035027 70316.0 135.652069 3453.0 136.061737 5423265.0 136.183197 3078.0 136.4729 4534.0 137.045578 44107.0 154.935059 37128.0 168.445206 3154.0 295.006042 3091.0 347.00766 2903.0 378.005157 386637.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125603 PEPMASS=421.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-Iodo-5'-deoxyadenosine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1OC(CI)C(O)C1O INCHI=InChI=1S/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 INCHIAUX=FUWWLIOFNXNKQR-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125603 SCANS=23167 73.952942 2613.0 75.5298 2539.0 76.421227 2176.0 82.397293 2894.0 126.905167 371310.0 152.737427 2763.0 193.066101 2433.0 304.854889 3585.0 318.832886 2420.0 324.739716 2420.0 371.834137 3422.0 401.889282 2400.0 413.622101 2515.0 438.575989 2405.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125604 PEPMASS=411.968 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-Iodo-5'-deoxyadenosine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2C1OC(CI)C(O)C1O INCHI=InChI=1S/C10H12IN5O3/c11-1-4-6(17)7(18)10(19-4)16-3-15-5-8(12)13-2-14-9(5)16/h2-4,6-7,10,17-18H,1H2,(H2,12,13,14)/t4-,6-,7-,10-/m1/s1 INCHIAUX=FUWWLIOFNXNKQR-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125604 SCANS=23168 55.014771 2974.0 70.816757 2136.0 71.509064 2029.0 73.229553 2182.0 113.276741 2408.0 126.904984 79309.0 130.837814 2195.0 136.203857 2540.0 212.03511 2239.0 282.252808 2535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125605 PEPMASS=378.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 1-(2-furylmethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)OC(C)(C)C)c2cc(O)c3ccccc3c2n1Cc1ccco1 INCHI=InChI=1S/C23H23NO4/c1-14-20(22(26)28-23(2,3)4)18-12-19(25)16-9-5-6-10-17(16)21(18)24(14)13-15-8-7-11-27-15/h5-12,25H,13H2,1-4H3 INCHIAUX=ZWLHYFIRVQUQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125605 SCANS=23169 51.023441 11191.0 53.002739 3905.0 53.03616 4830.0 53.039082 124750.0 53.04179 5382.0 57.07037 363547.0 81.033768 3364060.0 82.037018 148138.0 82.40419 3009.0 132.265488 3325.0 136.217209 3141.0 196.075653 52700.0 197.083176 148968.0 198.091263 14724.0 210.056549 2801.0 210.090805 43076.0 212.069443 4024.0 222.05455 4505.0 223.058929 15599.0 236.069946 33804.0 240.065781 19677.0 241.070999 35688.0 254.081009 113429.0 276.101746 3732.0 277.109467 12224.0 278.117126 330436.0 304.095001 3545.0 313.997162 3336.0 321.097565 60994.0 322.103973 387005.0 332.00238 2978.0 350.730713 3321.0 378.115784 10746.0 378.163635 67994.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125606 PEPMASS=377.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tert-butyl 1-(2-furylmethyl)-5-hydroxy-2-methylbenzo[g]indole-3-carboxylate CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c(C(=O)OC(C)(C)C)c2cc(O)c3ccccc3c2n1Cc1ccco1 INCHI=InChI=1S/C23H23NO4/c1-14-20(22(26)28-23(2,3)4)18-12-19(25)16-9-5-6-10-17(16)21(18)24(14)13-15-8-7-11-27-15/h5-12,25H,13H2,1-4H3 INCHIAUX=ZWLHYFIRVQUQIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125606 SCANS=23170 53.039051 106523.0 53.041759 4956.0 57.07048 13736.0 58.457218 3157.0 58.780701 3374.0 81.03376 3415962.0 82.036942 88999.0 82.041634 12404.0 85.333931 2972.0 184.074127 3302.0 196.075912 19985.0 210.009125 4121.0 222.054565 65289.0 223.062988 3383.0 239.057541 7094.0 240.065109 149028.0 262.087036 4819.0 276.101898 12300.0 277.10675 24983.0 320.091705 50695.0 321.098969 1398975.0 331.078735 5586.0 377.081543 68741.0 377.160767 405296.0 418.112732 3576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125607 PEPMASS=195.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1,9-Dimethyluric acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc2c(nc(O)n2C)c1=O INCHI=InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) INCHIAUX=UARKDOLETOEBCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125607 SCANS=23171 54.056789 2320.0 59.69046 2283.0 63.958698 2423.0 67.99958 2344.0 70.187523 2434.0 79.017174 2633.0 81.009216 11386.0 83.025253 2371.0 84.250801 2296.0 85.646172 2280.0 123.007202 12325.0 124.051582 3025.0 135.031372 3706.0 136.038803 47457.0 137.022949 677216.0 138.030655 93301.0 139.216599 2642.0 142.437317 2821.0 150.915085 2845.0 151.0625 22576.0 152.046555 56121.0 180.029099 4614.0 195.052231 3309261.0 209.822174 5069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125608 PEPMASS=197.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,9-Dimethyluric acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(O)nc2c(nc(O)n2C)c1=O INCHI=InChI=1S/C7H8N4O3/c1-10-4-3(8-6(10)13)5(12)11(2)7(14)9-4/h1-2H3,(H,8,13)(H,9,14) INCHIAUX=UARKDOLETOEBCU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125608 SCANS=23172 52.56509 2454.0 55.029591 26267.0 55.93502 17262.0 56.93539 2885.0 56.942699 18911.0 57.045212 44597.0 58.02914 32136.0 61.01115 71102.0 61.952999 2633.0 62.01458 4261.0 62.018719 2652.0 67.029518 14612.0 70.95826 14848.0 71.929771 31556.0 72.937523 63047.0 73.930252 2647.0 73.937866 2970.0 73.945213 3644.0 77.005653 3505.0 79.021561 96018.0 82.224564 2659.0 82.373291 2345.0 83.024384 15727.0 84.055878 74823.0 84.959892 3126.0 85.040161 20905.0 87.906616 3787.0 88.931953 2234.0 88.96817 4189.0 89.94014 44480.0 90.947746 62574.0 91.948311 3798.0 104.041931 2414.0 104.254318 2966.0 104.358612 2745.0 104.816093 2461.0 105.917053 3951.0 107.95034 31385.0 108.958572 18697.0 110.035057 13563.0 112.050598 78449.0 113.034523 44721.0 114.342056 2643.0 118.924896 10873.0 118.942619 14304.0 119.925201 3421.0 122.035294 3193.0 123.018913 4718.0 123.669777 2501.0 125.960938 31130.0 128.045486 33620.0 134.956314 28918.0 136.169281 4613.0 136.935699 5193.0 136.953293 18309.0 137.936295 3671.0 138.029892 30430.0 138.94989 2649.0 139.037552 2716.0 140.045532 636172.0 141.077332 20261.0 142.060989 21814.0 150.951202 65908.0 152.045364 3083.0 152.966782 34537.0 154.061264 13205.0 157.011444 4854.0 158.055939 5622.0 164.979218 2653.0 166.025009 15319.0 168.961838 34485.0 169.072128 343323.0 169.93309 4718.0 174.98613 6521.0 178.945526 45639.0 182.043564 16542.0 184.035675 5955.0 185.964661 5820.0 196.95697 54302.0 197.067047 1357864.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125609 PEPMASS=261.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Fluorouridine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)c(F)cn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C9H11FN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1 INCHIAUX=FHIDNBAQOFJWCA-UAKXSSHOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125609 SCANS=23173 52.01878 3515.0 53.002689 17930.0 62.00428 4028.0 64.018929 30368.0 65.998199 173095.0 70.029579 127105.0 70.033951 3567.0 71.01355 5564.0 73.009354 15546.0 73.953934 2757.0 74.403816 2386.0 80.014153 62172.0 80.998177 24534.0 82.029877 13923.0 82.399437 3815.0 84.025436 272846.0 90.55867 2573.0 92.380379 2418.0 95.025223 39338.0 96.009293 10737.0 99.012688 6182.0 100.020508 11415.0 101.004692 37984.0 104.287949 2581.0 108.009277 498267.0 108.045776 3482.0 109.040337 2553.0 110.025093 40255.0 113.015709 3905.0 122.024597 3515.0 123.020111 4567.0 124.004204 3585.0 126.019882 68444.0 126.035873 9828.0 127.03141 4282.0 128.015488 233186.0 129.010773 512339.0 137.036087 5191.0 151.014572 16301.0 159.310654 2906.0 171.021347 516141.0 181.025497 3903.0 214.926666 37650.0 218.046982 48880.0 261.05307 912267.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125610 PEPMASS=327.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aspergillin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3 INCHI=InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 INCHIAUX=FIVPIPIDMRVLAY-RBJBARPLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125610 SCANS=23174 56.050018 302794.0 57.262272 2373.0 70.065697 2432.0 72.044769 13374.0 82.028923 4815.0 83.060707 25905.0 89.60257 2463.0 91.054512 25828.0 92.364273 3398.0 98.984337 65096.0 106.065666 4796.0 107.049118 49614.0 108.359718 2825.0 111.055382 288641.0 113.071037 3184.0 115.054283 5608.0 116.0495 4724.0 118.638809 2996.0 119.049332 37648.0 120.044907 5153.0 120.081207 2801.0 120.181343 2436.0 123.055809 2782.0 127.050293 6199.0 131.049301 4945.0 132.080948 14972.0 133.064926 14416.0 134.060196 39975.0 136.076309 3846.0 136.193619 3349.0 140.058029 3664.0 142.065002 32263.0 144.044754 29713.0 145.064957 5333.0 146.060394 14011.0 148.076035 14167.0 149.084457 3951.0 151.049866 3169.0 158.059402 2914.0 159.067688 9602.0 160.075546 47168.0 162.055283 20136.0 169.062241 3614.0 170.06015 12549.0 172.075348 5820.0 174.090652 5405.0 174.992401 9869.0 186.055313 3671.0 188.070297 3716.0 189.102371 39250.0 197.22316 2648.0 199.0672 3114.0 199.086777 26354.0 200.071716 17255.0 201.102829 5585.0 210.757263 2914.0 217.097107 79562.0 218.081024 3270.0 227.081528 192922.0 227.210709 2738.0 245.061325 2862.0 245.09198 352341.0 263.1026 464649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125611 PEPMASS=325.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Aspergillin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3 INCHI=InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1 INCHIAUX=FIVPIPIDMRVLAY-RBJBARPLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125611 SCANS=23175 56.84798 2175.0 59.707081 2041.0 66.74144 3290.0 116.05098 3682.0 132.045715 10024.0 136.205368 3901.0 153.448853 2332.0 168.045792 2464.0 173.071762 2591.0 208.247375 13327.0 210.904968 13499.0 213.066513 2804.0 214.492218 2328.0 215.082153 3529.0 217.061813 13646.0 227.045898 3170.0 238.898392 4764.0 241.061295 2778.0 241.460815 2464.0 243.077835 8303.0 249.17514 2788.0 256.910309 4824.0 260.081329 2664.0 261.087036 22775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125612 PEPMASS=212.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=STK857491 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCc1nnc(O)nc1O INCHI=InChI=1S/C8H11N3O4/c1-2-15-6(12)4-3-5-7(13)9-8(14)11-10-5/h2-4H2,1H3,(H2,9,11,13,14) INCHIAUX=ZOQNOENAESEUEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125612 SCANS=23176 52.318089 2050.0 60.830669 1975.0 69.034279 8396.0 87.044983 52740.0 95.013657 12661.0 97.040413 9221.0 102.244057 2240.0 113.024437 2074.0 123.020119 481927.0 138.030975 14303.0 141.055496 22042.0 155.096054 2059.0 166.026016 257793.0 181.898346 2982.0 211.347122 2857.0 212.067947 433453.0 218.751083 2151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125613 PEPMASS=214.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=STK857491 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)CCc1nnc(O)nc1O INCHI=InChI=1S/C8H11N3O4/c1-2-15-6(12)4-3-5-7(13)9-8(14)11-10-5/h2-4H2,1H3,(H2,9,11,13,14) INCHIAUX=ZOQNOENAESEUEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125613 SCANS=23177 53.002491 2955.0 53.03907 4260.0 56.049999 4267.0 56.965321 5475.0 69.045128 595636.0 73.959373 2854.0 82.404839 2552.0 87.054718 2882.0 90.903267 23321.0 95.024063 2956.0 97.039703 114017.0 104.292259 2424.0 110.07151 3709.0 112.050423 26753.0 113.033951 2917.0 115.050194 42896.0 118.977997 2994.0 131.92955 21544.0 140.04541 2296190.0 141.000626 3191.0 149.940002 36986.0 158.027298 4594.0 168.040314 1468337.0 172.955704 4718.0 199.343781 2819.0 212.50499 2958.0 214.012543 10933.0 214.082474 4687.0 232.023148 10482.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125614 PEPMASS=171.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Mevalonate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CCO)CC(=O)O INCHI=InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=KJTLQQUUPVSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125614 SCANS=23178 50.522282 8252.0 62.287621 8952.0 72.045036 82774.0 83.086082 20534.0 84.516571 10030.0 89.071373 83956.0 92.354286 10544.0 97.008163 13080.0 109.062958 21988.0 171.062912 402555.0 171.149521 63543.0 175.355042 9476.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125615 PEPMASS=133.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-methoxy-3-methylbenzaldehyde CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=O)cc1C INCHI=InChI=1S/C9H10O2/c1-7-5-8(6-10)3-4-9(7)11-2/h3-6H,1-2H3 INCHIAUX=MYLBIQHZWFWSMH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125615 SCANS=23179 50.315479 1710.0 51.384201 1952.0 51.853489 2094.0 53.039009 14956.0 55.018398 9823.0 65.039108 11551.0 67.522842 1713.0 70.018883 1840.0 79.05452 61140.0 79.05928 3230.0 91.054337 3322.0 95.049538 4753.0 99.125633 2393.0 103.054138 51157.0 105.069862 215658.0 111.043839 2576.0 117.22747 2019.0 118.67701 2443.0 132.052948 2472.0 133.064941 42983.0 133.084091 2204.0 146.575394 2287.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125616 PEPMASS=480.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(6-ethyl-2-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl )hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C30H29N3O3/c1-3-21-12-8-9-20(2)29(21)31-27(34)19-33-26-14-7-6-13-24(26)25(17-28(33)35)30(36)32-16-15-22-10-4-5-11-23(22)18-32/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=USBNGWDZCBSOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125616 SCANS=23180 51.92152 2855.0 57.070351 6571.0 72.127892 3235.0 73.050636 3314.0 74.013931 3060.0 79.740128 2879.0 82.411263 3002.0 91.054626 3594.0 105.07 21778.0 111.238838 3320.0 115.054298 21222.0 117.058197 5191.0 117.069977 72037.0 119.086166 4904.0 128.049362 30542.0 128.486816 2952.0 129.070312 7147.0 130.065262 480111.0 131.072968 2753.0 132.080902 454245.0 133.05246 29670.0 142.065292 27655.0 144.081284 11772.0 146.060287 61390.0 146.096573 156689.0 150.472977 3553.0 156.045029 31118.0 157.052429 5215.0 158.060211 584465.0 160.075821 493372.0 169.076233 12182.0 172.075806 3326.0 179.519257 3529.0 186.055054 206267.0 188.069672 3814.0 199.050186 20228.0 210.616501 5504.0 212.057907 6760.0 213.066193 4182.0 231.103699 3521.0 232.111755 5406.0 244.112869 5677.0 246.12796 3925.0 256.099609 14191.0 258.115753 5083.0 259.124115 5479.0 261.138275 12167.0 271.123749 18650.0 273.138062 22270.0 275.123413 3300.0 287.117004 14798.0 289.133789 58400.0 305.128296 266121.0 317.128418 254210.0 317.171082 6985.0 338.283356 3183.0 345.123322 1305500.0 358.155365 13731.0 480.236206 4293.0 480.686096 13741.0 499.024414 3158.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125617 PEPMASS=478.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(6-ethyl-2-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl )hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C30H29N3O3/c1-3-21-12-8-9-20(2)29(21)31-27(34)19-33-26-14-7-6-13-24(26)25(17-28(33)35)30(36)32-16-15-22-10-4-5-11-23(22)18-32/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=USBNGWDZCBSOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125617 SCANS=23181 54.946461 2770.0 65.177658 2616.0 73.96611 3115.0 99.655434 2609.0 116.050758 52888.0 116.059433 4825.0 128.040192 5646.0 128.050583 150853.0 128.06134 5645.0 130.066254 77594.0 132.045609 5421.0 134.097412 5032.0 140.051376 4746.0 142.066162 89751.0 144.045609 72565.0 146.061142 16019.0 151.905853 2774.0 156.045135 34926.0 157.053223 32459.0 158.02475 6034.0 158.061111 230218.0 167.061584 3974.0 168.045288 38842.0 172.040543 46635.0 174.055786 11124.0 176.035339 5344.0 184.040253 131075.0 186.056 282055.0 233.432907 2739.0 269.10965 13119.0 271.124878 16384.0 273.141266 4031.0 275.118835 33491.0 285.104218 4783.0 287.120026 3447.0 291.114685 4807.0 299.117462 10748.0 301.097778 3798.0 303.113861 62178.0 307.553528 2958.0 315.11496 11279.0 317.12973 182313.0 319.108673 57415.0 343.112091 4196.0 478.213928 460947.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125618 PEPMASS=502.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(6-ethyl-2-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl )hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C30H29N3O3/c1-3-21-12-8-9-20(2)29(21)31-27(34)19-33-26-14-7-6-13-24(26)25(17-28(33)35)30(36)32-16-15-22-10-4-5-11-23(22)18-32/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=USBNGWDZCBSOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125618 SCANS=23182 62.69595 2709.0 66.747833 3127.0 70.294746 2514.0 74.097008 3232.0 104.293053 2862.0 303.184692 4988.0 315.133911 5427.0 371.136353 67195.0 373.13739 4683.0 502.210022 1691452.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125619 PEPMASS=524.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(6-ethyl-2-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl )hydroquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1cccc(C)c1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C30H29N3O3/c1-3-21-12-8-9-20(2)29(21)31-27(34)19-33-26-14-7-6-13-24(26)25(17-28(33)35)30(36)32-16-15-22-10-4-5-11-23(22)18-32/h4-14,17H,3,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=USBNGWDZCBSOIE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125619 SCANS=23183 51.336868 2122.0 61.223759 2346.0 64.40731 2426.0 66.304428 3219.0 78.654137 2393.0 79.539299 2631.0 97.167099 2615.0 118.670258 2860.0 144.621262 3037.0 151.958313 2383.0 203.478882 2454.0 257.194427 2802.0 382.194305 2704.0 414.457581 3303.0 455.93866 2981.0 478.212982 13403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125620 PEPMASS=341.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dichlorophenyl)-1-(1-hydroxy(2-naphthyl))prop-2-en-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1O INCHI=InChI=1S/C19H12Cl2O2/c20-16-9-5-12(11-17(16)21)6-10-18(22)15-8-7-13-3-1-2-4-14(13)19(15)23/h1-11,23H/b10-6+ INCHIAUX=PVJIQEOVQSCJKX-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125620 SCANS=23184 51.622921 2405.0 52.83709 2408.0 67.706131 2281.0 92.387413 3902.0 92.995499 3128.0 115.920891 2649.0 141.034851 2600.0 143.050369 126388.0 144.962082 11686.0 157.984879 2461.0 167.049927 32114.0 168.961731 35351.0 171.045593 3469.0 184.956711 46031.0 195.045776 37055.0 197.965027 2583.0 204.903214 3724.0 241.066193 9885.0 254.98613 13318.0 269.060944 65804.0 272.893036 2812.0 277.042755 3525.0 305.037598 12038.0 313.01947 107042.0 320.979706 13576.0 321.99649 12890.0 323.00473 12208.0 324.01355 3571.0 338.998962 13336.0 341.014709 822883.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125621 PEPMASS=343.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3,4-dichlorophenyl)-1-(1-hydroxy(2-naphthyl))prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1O INCHI=InChI=1S/C19H12Cl2O2/c20-16-9-5-12(11-17(16)21)6-10-18(22)15-8-7-13-3-1-2-4-14(13)19(15)23/h1-11,23H/b10-6+ INCHIAUX=PVJIQEOVQSCJKX-UXBLZVDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125621 SCANS=23185 53.440701 2401.0 66.743813 2394.0 66.934151 2376.0 68.113701 2336.0 80.916786 2382.0 80.948036 5427.0 92.377228 3307.0 103.92852 2169.0 115.054283 131806.0 115.781082 2372.0 130.041153 10880.0 136.007355 95336.0 136.01857 4407.0 140.32016 2316.0 141.070297 3741.0 143.049072 127161.0 158.976395 26204.0 163.005783 3164.0 164.381577 2915.0 169.065369 2594.0 170.976257 202571.0 171.044006 218856.0 189.054352 41763.0 197.060196 4333.0 198.9711 161896.0 212.001907 3296.0 226.076828 11531.0 227.085861 12673.0 255.080139 26411.0 262.054169 133519.0 289.040863 76239.0 290.048981 101210.0 297.023895 3650.0 303.205322 8939.0 325.0177 176504.0 343.028442 393425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125622 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=T9EAH8NHTC CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 INCHIAUX=CGQCWMIAEPEHNQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125622 SCANS=23186 53.2071 6056.0 65.039284 587385.0 67.054909 26967.0 70.942436 10387.0 71.396584 5965.0 77.039284 39425.0 82.042053 27015.0 85.028816 12534.0 93.034012 649193.0 97.065239 157749.0 104.271118 6944.0 105.03389 128934.0 110.036461 95405.0 111.044403 727866.0 121.028709 178582.0 125.059883 691972.0 138.031204 41077.0 139.039078 10078.0 149.023376 1741007.0 153.054611 786996.0 167.033417 11308.0 181.049454 839967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125623 PEPMASS=115.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fumaric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=CC(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125623 SCANS=23187 51.044189 10001.0 53.696671 10217.0 71.013542 324275.0 90.206444 9004.0 96.580299 9162.0 97.931633 11844.0 114.934174 53096.0 115.003677 15428.0 120.424477 10503.0 122.059464 10335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125624 PEPMASS=520.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-21-11-12-26(37-2)24(15-21)30-27(33)18-32-25-10-6-5-9-22(25)23(16-28(32)34)29(35)31-14-13-19-7-3-4-8-20(19)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=XOTRRLNXJZCCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125624 SCANS=23188 57.965839 2967.0 109.519653 3005.0 136.255371 3277.0 182.499481 3233.0 207.907166 4059.0 464.345184 3335.0 502.174683 23735.0 505.163513 25116.0 520.184204 2441144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125625 PEPMASS=498.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hy droquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C29H27N3O5/c1-36-21-11-12-26(37-2)24(15-21)30-27(33)18-32-25-10-6-5-9-22(25)23(16-28(32)34)29(35)31-14-13-19-7-3-4-8-20(19)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=XOTRRLNXJZCCBC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125625 SCANS=23189 55.179062 2579.0 60.042301 2091.0 60.43343 2367.0 66.764648 2953.0 66.930603 2313.0 67.688904 2645.0 101.779472 2744.0 104.322067 2577.0 115.05397 2622.0 117.070213 6079.0 118.694237 3785.0 130.065033 55340.0 132.080597 24339.0 138.055084 16201.0 139.05899 5036.0 146.060059 4795.0 146.096191 23230.0 153.0784 16421.0 154.082336 4377.0 158.06015 65796.0 160.075562 58387.0 186.054764 20583.0 195.357712 2982.0 221.329422 3630.0 289.134796 4170.0 293.22525 2553.0 305.127472 30115.0 317.127716 25727.0 340.614136 2578.0 345.123047 155648.0 346.126251 12370.0 473.710846 2987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125626 PEPMASS=195.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Allyl-2,6-dimethoxyphenol CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1cc(OC)c(O)c(OC)c1 INCHI=InChI=1S/C11H14O3/c1-4-5-8-6-9(13-2)11(12)10(7-8)14-3/h4,6-7,12H,1,5H2,2-3H3 INCHIAUX=FWMPKHMKIJDEMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125626 SCANS=23190 50.829121 2648.0 53.002682 11871.0 53.039082 22178.0 55.01828 19680.0 56.965191 42997.0 57.033951 6784.0 65.038971 117119.0 65.04277 4902.0 66.72921 2718.0 67.054649 11829.0 70.208717 2394.0 70.98069 3147.0 71.049553 2397.0 71.952301 6414.0 79.021477 15461.0 79.054451 157115.0 81.033577 15521.0 81.070084 2726.0 83.049454 6447.0 85.495407 2679.0 89.784317 2948.0 91.054291 119927.0 92.062378 12367.0 92.355888 2811.0 93.033546 163202.0 93.070168 6588.0 94.041161 6407.0 95.04911 30318.0 97.007538 3386.0 102.046303 2824.0 103.054153 611132.0 105.033257 4237.0 105.044884 3546.0 105.069809 216278.0 106.041229 4959.0 107.049057 636009.0 107.085297 6429.0 109.028183 29228.0 109.064407 5178.0 110.03624 5081.0 111.043961 127593.0 115.054153 85074.0 116.061943 3824.0 117.069946 28681.0 117.167198 2822.0 119.049393 12023.0 120.056961 66276.0 121.028343 3720.0 121.064598 36804.0 122.035896 4191.0 123.0438 4935.0 124.051964 64502.0 125.059982 21181.0 131.048996 93012.0 132.056396 5329.0 133.064285 19745.0 135.043991 12439.0 135.080368 350048.0 136.182693 3144.0 139.03894 895762.0 140.509872 2689.0 145.064407 14887.0 145.076401 13743.0 147.0439 6275.0 148.051682 19832.0 149.059479 5199.0 153.054993 3975.0 154.062378 2549466.0 157.010788 20136.0 160.039398 4191.0 163.075241 882257.0 165.053894 4592.0 166.996048 3469.0 167.070053 90396.0 180.077713 24083.0 185.005814 14011.0 194.990829 6249.0 195.066254 12744.0 195.101471 306392.0 200.44455 3050.0 209.080948 6701.0 210.688431 4542.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125627 PEPMASS=440.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-3-5-9-13(11)22)16-18(28-19(17)23)12-8-4-6-10-14(12)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=VYDLOZBTNDMRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125627 SCANS=23191 65.998108 940127.0 66.759048 2843.0 80.916473 4922.0 84.008652 5447.0 112.040337 882090.0 117.034569 40481.0 118.677521 2428.0 120.795677 2875.0 127.722931 2562.0 161.024338 318777.0 172.31752 3151.0 208.807098 5935.0 221.169189 2781.0 235.926697 9419.0 301.931396 3072.0 393.970642 4982.0 440.010986 3307.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125628 PEPMASS=442.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-3-5-9-13(11)22)16-18(28-19(17)23)12-8-4-6-10-14(12)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=VYDLOZBTNDMRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125628 SCANS=23192 66.744087 3088.0 68.013557 5761.0 68.997673 4342.0 84.944817 2668.0 86.023949 39517.0 87.111252 2685.0 88.211983 2617.0 91.054718 2792.0 96.06958 2500.0 106.532509 2811.0 114.054657 20689.0 121.028481 81112.0 129.057541 23604.0 140.050171 3201.0 142.849548 3238.0 155.036545 4860.0 163.039078 115792.0 168.044922 10549.0 182.943878 49352.0 191.034134 5956.0 194.072769 3414.0 205.95874 3058.0 207.028503 4013.0 207.97583 12770.0 212.034348 15917.0 214.049545 6682.0 221.059967 62232.0 222.067261 17084.0 233.955292 19126.0 234.939468 3125.0 240.029068 141213.0 249.054565 1321279.0 250.062378 417286.0 252.948257 4031.0 258.038971 6431.0 275.964935 6739.0 279.358429 2923.0 280.038574 5165.0 286.036102 2804.0 286.07074 71269.0 288.065002 4675.0 298.048431 3912.0 316.059784 39353.0 328.980804 50655.0 347.603516 3589.0 395.98642 526724.0 442.028503 115024.0 508.895294 3412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125629 PEPMASS=464.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 2-amino-4-(2-bromophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br INCHI=InChI=1S/C21H16BrNO5/c1-2-26-20(24)17-15(11-7-3-5-9-13(11)22)16-18(28-19(17)23)12-8-4-6-10-14(12)27-21(16)25/h3-10,15H,2,23H2,1H3 INCHIAUX=VYDLOZBTNDMRLA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125629 SCANS=23193 50.053181 2712.0 66.750381 3615.0 83.891212 2546.0 105.115669 2588.0 111.966393 2609.0 136.036987 21631.0 146.340775 2634.0 172.87793 2304.0 236.306366 2612.0 249.052994 23130.0 253.051834 3040.0 350.964478 17393.0 464.01059 198191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125630 PEPMASS=706.401 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=fumonisin b2 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125630 SCANS=23194 53.002628 10346.0 53.039101 25663.0 55.05471 242617.0 55.25037 3777.0 56.047009 8366.0 56.04995 171765.0 57.033989 87849.0 57.070339 216606.0 58.06559 90710.0 64.807449 3904.0 65.038986 19180.0 66.736099 5183.0 67.054619 463134.0 69.070259 807614.0 70.065491 606643.0 71.013107 28890.0 71.049507 17470.0 71.085899 26326.0 72.081093 28746.0 74.060371 551604.0 77.451103 3884.0 79.05452 242942.0 81.070137 774853.0 82.065308 89074.0 82.39109 4394.0 83.049316 6730.0 83.073448 29986.0 83.080353 8674.0 83.085716 167165.0 84.081093 71010.0 85.028633 152097.0 85.064888 34429.0 85.101418 114770.0 89.165581 4337.0 91.054352 74812.0 92.369904 4222.0 93.063339 9629.0 93.070007 269006.0 94.065231 43402.0 95.013031 10112.0 95.049187 6120.0 95.085587 629800.0 96.080757 96096.0 97.065086 4262.0 97.088913 8221.0 97.101181 80797.0 98.096512 23816.0 99.007607 45516.0 100.075928 21973.0 104.278122 4572.0 105.069839 87560.0 107.08548 189683.0 108.080658 9316.0 109.101173 280921.0 110.096519 50123.0 111.080193 5811.0 111.11676 32906.0 113.02327 326446.0 119.085472 63594.0 121.101196 99902.0 122.09655 7974.0 123.116676 60859.0 124.112282 17174.0 127.11203 5383.0 133.101379 46775.0 135.116684 62539.0 136.111969 7737.0 136.201904 5662.0 137.13266 19197.0 138.127716 24718.0 141.018021 38867.0 147.116943 30994.0 149.132492 40437.0 150.12796 8186.0 150.430862 4564.0 151.148361 6426.0 152.143692 9691.0 159.028717 339772.0 161.132553 17899.0 163.148483 8682.0 164.143631 5417.0 165.163971 7030.0 166.159332 6384.0 175.148087 5221.0 176.765717 4498.0 191.17955 5169.0 192.174225 5834.0 194.190933 22801.0 201.942871 4201.0 203.178726 4399.0 206.19133 6042.0 208.205658 36234.0 220.205429 29188.0 222.221756 8357.0 234.221725 6083.0 236.239105 4107.0 238.217041 33113.0 252.231888 6155.0 301.286865 13981.0 318.314941 206004.0 319.299988 22020.0 336.325562 307746.0 337.308228 29038.0 354.336456 186416.0 372.347382 45899.0 494.349487 28493.0 512.357971 173318.0 515.031738 5570.0 530.36853 272311.0 548.38269 30852.0 670.379272 118906.0 688.389465 568767.0 706.399902 2741193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125631 PEPMASS=704.386 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fumonisin b2 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O INCHI=InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1 INCHIAUX=UXDPXZQHTDAXOZ-STOIETHLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125631 SCANS=23195 59.013538 6565.0 69.034241 641467.0 71.013527 112551.0 81.888763 3335.0 85.029419 26861.0 87.044983 19066.0 109.283882 3528.0 112.415741 3166.0 113.024559 197798.0 115.003593 14404.0 122.120697 2985.0 131.034897 6199.0 133.664047 3743.0 136.214584 5390.0 153.541824 3765.0 154.356476 3624.0 157.014389 670874.0 157.946564 3480.0 175.024567 5990.0 546.365356 352811.0 554.781494 3447.0 686.379456 34120.0 704.387695 330667.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125632 PEPMASS=220.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-chloro-7-methyl-4-oxochromene-3-carbonitrile CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2occ(C#N)c(=O)c2cc1Cl INCHI=InChI=1S/C11H6ClNO2/c1-6-2-10-8(3-9(6)12)11(14)7(4-13)5-15-10/h2-3,5H,1H3 INCHIAUX=QJYOVWJKXADAIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125632 SCANS=23196 50.473289 2539.0 52.018681 172710.0 53.039009 14954.0 53.30809 2496.0 55.934921 9757.0 57.93515 3018.0 64.863663 3022.0 65.038918 26299.0 66.75428 2625.0 67.018227 3333.0 89.038696 38155.0 92.389107 2788.0 92.395203 3086.0 95.049454 2807.0 95.593582 2608.0 98.999352 12612.0 102.046143 3862.0 113.015213 54401.0 116.971626 12873.0 125.015182 269917.0 128.002457 10184.0 128.049362 42627.0 129.057114 5776.0 134.035843 3003.0 137.015167 15422.0 139.987762 9194.0 140.049103 14082.0 141.010071 46168.0 141.057327 12546.0 143.026031 6415.0 146.059647 4700.0 153.021088 18847.0 156.044235 24354.0 157.052536 20460.0 164.026031 130631.0 164.041977 4415.0 165.009491 2837.0 165.103806 2447.0 166.989532 11604.0 167.987717 2840.0 169.004898 609969.0 175.995316 6316.0 183.553909 2655.0 184.039108 89812.0 185.046997 167187.0 186.006317 5684.0 187.014511 4267.0 192.020538 49553.0 219.007675 24277.0 220.015747 2916852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125633 PEPMASS=366.134 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lavendustin b CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O INCHI=InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27) INCHIAUX=RTYOLBQXFXYMKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125633 SCANS=23197 51.02346 6734.0 52.284519 2605.0 53.039021 32161.0 57.16066 2527.0 77.038849 5934.0 79.054466 158321.0 82.392799 2671.0 95.04911 18758.0 104.276863 2623.0 105.044273 4002.0 105.315018 3318.0 107.04908 3478037.0 108.043709 4734.0 119.0495 3906.0 135.031219 4551.0 136.039337 77359.0 136.050629 5310.0 136.206512 3914.0 148.038773 10309.0 153.041824 51255.0 154.049698 273027.0 166.049683 169255.0 166.065979 3895.0 213.090439 21023.0 240.064957 12627.0 241.073349 5964.0 242.080414 52192.0 258.075623 15966.0 259.082642 32958.0 260.091278 780782.0 272.091431 3456.0 318.897583 2996.0 338.437714 3000.0 340.428864 3131.0 348.120483 3668.0 365.829468 3346.0 366.132904 266377.0 473.206421 18898.0 542.145752 3138.0 626.246704 11129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125634 PEPMASS=364.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lavendustin b CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O INCHI=InChI=1S/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27) INCHIAUX=RTYOLBQXFXYMKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125634 SCANS=23198 67.097076 2741.0 82.744423 2156.0 85.742661 2265.0 105.736671 2639.0 106.668243 2425.0 108.045357 120151.0 139.533829 2936.0 147.90036 2615.0 151.02803 2399.0 152.035187 303680.0 157.994003 2434.0 258.076965 82526.0 353.402405 2492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125635 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125635 SCANS=23199 53.039299 3374.0 56.21851 2383.0 56.96537 4248.0 65.039032 832146.0 67.054581 16708.0 69.07016 2474.0 71.049423 2464.0 72.937469 3895.0 79.054466 5785.0 81.033577 12871.0 81.069923 9258.0 84.959923 10935.0 85.028358 3543.0 85.963387 3471.0 86.955963 46915.0 86.964272 30604.0 88.952766 2786.0 93.03363 535190.0 95.049026 16986.0 97.064552 4876.0 99.044212 3180.0 101.499657 2247.0 103.016457 2288.0 104.966133 13192.0 104.974152 3220.0 107.048668 5471.0 108.020653 5287.0 109.028091 14223.0 109.064697 2430.0 110.036247 164842.0 111.044083 1305334.0 111.272049 2240.0 113.963333 4585.0 120.335182 2468.0 123.043991 12820.0 124.051979 4195.0 125.059723 458500.0 131.973709 4551.0 134.060013 35585.0 151.038925 279064.0 151.050171 13240.0 154.02597 4429.0 159.006393 11393.0 169.049576 152470.0 267.401978 2789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125636 PEPMASS=151.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125636 SCANS=23200 53.039101 36351.0 55.018372 32692.0 57.033932 5134.0 65.039062 94467.0 65.461777 2367.0 67.018127 2054.0 67.054718 90334.0 68.943428 2342.0 68.952469 33566.0 68.982521 18627.0 68.99765 4621.0 71.013138 12859.0 77.03891 9465.0 79.018204 19227.0 80.025993 10405.0 80.954422 2331.0 81.033546 3007.0 82.014153 17187.0 84.020844 9719.0 85.028709 17264.0 86.992844 27938.0 92.363777 3458.0 93.033623 3051.0 95.012787 12354.0 95.049332 36553.0 98.470741 8943.0 100.024384 52767.0 105.003304 36613.0 105.070053 3004.0 107.476028 27998.0 108.012329 4239.0 108.020638 123986.0 109.028412 10109.0 110.008812 4428.0 111.04409 4880.0 112.01561 20054.0 116.48114 16344.0 118.034927 13126.0 118.984032 4464.0 121.040039 3159.0 123.043861 3328.0 123.195061 2647.0 127.039513 4437.0 127.990067 2227.0 128.019241 64823.0 129.938446 2037.0 136.015503 22195.0 141.054733 42163.0 146.029694 14394.0 151.038879 635108.0 151.050751 120850.0 154.026367 20170.0 154.906967 2584.0 157.949875 3353.0 167.124069 2636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125637 PEPMASS=169.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125637 SCANS=23201 53.039089 3830.0 54.683441 2911.0 55.01836 3448.0 65.039032 837801.0 67.054626 14763.0 81.033813 12283.0 81.070053 12122.0 82.411247 3677.0 84.945297 3069.0 85.028931 3399.0 92.391479 2780.0 93.03363 363275.0 95.049316 15368.0 97.064903 3520.0 99.043907 3326.0 104.300041 2860.0 106.848923 2967.0 108.020638 5468.0 109.028419 18467.0 109.065041 13444.0 110.036217 130988.0 111.044113 976537.0 113.963158 3973.0 123.04406 11426.0 123.08046 4524.0 124.052094 4765.0 125.059753 369908.0 127.075577 3310.0 134.060196 93857.0 135.062195 2980.0 139.73912 3412.0 151.038986 208867.0 151.050049 14370.0 169.04953 112123.0 169.086029 3656.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125638 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125638 SCANS=23202 56.226768 2405.0 65.002861 2670.0 73.962883 2465.0 76.3134 2216.0 80.026428 17030.0 91.018929 22298.0 95.013763 5530.0 104.298019 3306.0 108.021721 560547.0 110.934227 2742.0 111.008636 3586.0 121.617218 2602.0 123.008614 15491.0 123.045143 139524.0 124.016472 8750.0 138.929611 15277.0 152.011505 905984.0 153.896774 2584.0 157.989975 2206.0 167.035034 179806.0 183.899048 2314.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125639 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125639 SCANS=23203 51.232391 2178.0 61.14938 2151.0 65.874397 1953.0 66.759079 2250.0 67.965446 2205.0 68.950562 2246.0 82.419037 2121.0 91.018852 8328.0 92.400146 2290.0 95.01413 2689.0 104.31118 2713.0 108.021767 150669.0 110.935677 2459.0 123.009003 3129.0 123.045158 58680.0 136.242599 2541.0 138.929062 9364.0 152.011505 304853.0 164.866241 2083.0 166.995895 2885.0 167.034897 71189.0 179.613739 1979.0 186.523544 2052.0 220.0 2737.0 272.608307 2459.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125640 PEPMASS=378.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-[(cyclohexylethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C1CCCCC1 INCHI=InChI=1S/C24H27NO3/c1-2-25(18-11-7-4-8-12-18)16-21-22(26)14-13-19-20(15-23(27)28-24(19)21)17-9-5-3-6-10-17/h3,5-6,9-10,13-15,18,26H,2,4,7-8,11-12,16H2,1H3 INCHIAUX=QKFSABWPXDOIEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125640 SCANS=23204 55.018391 20944.0 55.054821 44892.0 66.739464 3309.0 69.051117 2602.0 82.396027 3027.0 83.013237 3131.0 83.085838 101362.0 91.919197 3033.0 105.033867 20436.0 113.679062 3213.0 126.127907 22267.0 128.143494 259622.0 141.070023 6660.0 152.062286 35046.0 153.069901 4297.0 165.070068 31845.0 166.077667 10641.0 167.034409 4594.0 167.085678 110728.0 169.064972 65779.0 177.069748 24955.0 178.077164 6183.0 179.086029 6172.0 181.064804 18028.0 187.075684 3669.0 194.072723 5148.0 195.080734 143154.0 197.05983 286669.0 205.065079 24486.0 207.080109 3233.0 209.058716 5057.0 223.075409 297594.0 233.059998 2778.0 251.070221 1174668.0 289.30127 3033.0 296.127533 29772.0 370.974884 2875.0 378.206055 1139343.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125641 PEPMASS=193.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sinapyl alcohol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CCO)cc(OC)c1O INCHI=InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ INCHIAUX=LZFOPEXOUVTGJS-ONEGZZNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125641 SCANS=23205 51.023571 4869.0 53.03915 19730.0 55.018372 34501.0 56.96529 4910.0 61.011169 5907.0 62.01088 2892.0 62.014561 2906.0 62.091019 2377.0 65.038971 13061.0 66.046913 18132.0 72.087151 2631.0 72.937462 2987.0 72.995148 2581.0 77.038933 4736.0 79.02153 12899.0 79.054543 224493.0 81.033752 3392.0 84.959869 15867.0 86.003792 4156.0 89.039223 5175.0 90.046654 6367.0 91.054367 153252.0 92.025871 5171.0 92.367142 3086.0 95.049339 11281.0 97.007668 12235.0 102.046249 10793.0 103.05423 310174.0 104.06205 15181.0 105.069923 1847498.0 107.0494 3334.0 110.385513 3011.0 115.054237 432044.0 118.041283 242367.0 118.05117 4790.0 119.0495 3842.0 125.002327 5384.0 130.040848 6355.0 131.049301 73809.0 132.057129 30775.0 133.06485 1473734.0 143.048874 24018.0 143.060638 75274.0 145.060974 5347.0 146.036407 4171.0 146.974457 5471.0 147.024063 4077.0 147.045197 3870.0 148.432724 2787.0 149.06041 3491.0 151.951767 3877.0 152.990692 3114.0 154.06604 22691.0 160.052246 3909.0 161.059769 1876420.0 165.033508 5620.0 178.062271 6057.0 193.085968 297910.0 193.130081 12077.0 193.159119 3200.0 197.220108 2729.0 200.558182 2795.0 212.708939 2997.0 212.745392 3377.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125642 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ETHYLMALONIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C(=O)O INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125642 SCANS=23206 54.393181 6256.0 59.933849 6495.0 64.781151 8034.0 66.98909 6438.0 82.382477 8619.0 83.244133 6500.0 83.374802 7594.0 87.045097 450735.0 92.360802 8938.0 92.775093 7481.0 104.267326 11107.0 115.251312 9315.0 129.885437 7261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125643 PEPMASS=115.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ETHYLMALONIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C(=O)O INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125643 SCANS=23207 55.934959 2550.0 56.96545 23713.0 57.935421 11572.0 59.049721 3212.0 60.51812 2027.0 67.510536 7913.0 69.033707 2089.0 69.070587 2094.0 72.937927 7118.0 73.930367 13613.0 73.938019 4757.0 82.01799 3526.0 84.732033 1838.0 90.948151 3055.0 91.023071 2741.0 104.252472 2467.0 118.61937 2793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125644 PEPMASS=223.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Apiole CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1cc(OC)c2c(c1OC)OCO2 INCHI=InChI=1S/C12H14O4/c1-4-5-8-6-9(13-2)11-12(10(8)14-3)16-7-15-11/h4,6H,1,5,7H2,2-3H3 INCHIAUX=QQRSPHJOOXUALR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125644 SCANS=23208 52.4128 2249.0 53.039059 6083.0 55.018608 4015.0 55.05497 3178.0 56.965359 3178.0 57.033909 2825.0 59.483662 2410.0 60.898281 2614.0 64.462067 2586.0 65.039017 5637.0 68.997551 2793.0 79.05452 51873.0 81.033737 23413.0 81.07032 2912.0 81.287697 2815.0 83.049454 5249.0 91.054428 21131.0 92.358704 2492.0 93.033607 3749.0 95.049171 5024.0 95.085213 3098.0 102.941681 2736.0 103.054169 50115.0 105.069839 87969.0 107.049309 27168.0 109.028427 62200.0 109.064613 21869.0 115.054367 11233.0 117.068977 3265.0 118.041107 18108.0 119.048737 3857.0 120.056976 13645.0 121.064827 5491.0 122.072906 3392.0 124.051773 5113.0 127.039337 5222.0 131.049286 4091.0 132.056976 3953.0 133.06485 65668.0 134.071869 6029.0 135.044052 30093.0 135.080383 51166.0 137.02356 18273.0 137.059662 46373.0 139.038635 2910.0 140.959183 3096.0 147.04425 13787.0 147.08017 2904.0 148.050995 3489.0 149.024521 3383.0 149.059204 5963.0 150.06752 57042.0 151.039276 2496.0 151.074951 3607.0 154.52124 2930.0 157.933777 2997.0 158.970123 33197.0 161.059387 14507.0 161.602707 2397.0 162.067078 15969.0 163.038696 33880.0 163.075439 10707.0 165.05484 27381.0 165.090942 156753.0 165.284195 2355.0 167.033859 393129.0 174.985336 25582.0 176.98056 476266.0 177.054291 12199.0 178.061722 11812.0 180.041519 51876.0 181.048538 3219.0 181.985718 16077.0 182.057358 518925.0 191.070526 3245.0 193.049911 50452.0 193.085754 98661.0 194.991089 97344.0 195.06514 113429.0 195.098694 21781.0 199.99649 311812.0 208.072769 84741.0 223.011307 12701.0 223.096207 333053.0 225.043015 34171.0 227.021347 4897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125645 PEPMASS=488.889 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-bromo-3-(4-bromophenyl)-6-chloro-4-phenylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(Br)cc(Cl)cc2c(-c2ccccc2)c1-c1ccc(Br)cc1 INCHI=InChI=1S/C21H11Br2ClO2/c22-14-8-6-13(7-9-14)19-18(12-4-2-1-3-5-12)16-10-15(24)11-17(23)20(16)26-21(19)25/h1-11H INCHIAUX=ALVHIGDNXPAMOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125645 SCANS=23209 69.728706 2823.0 105.033028 4410.0 165.069855 13340.0 239.085602 101145.0 240.092804 62138.0 250.07692 8935.0 251.084518 7966.0 252.093246 260142.0 267.080475 27902.0 268.088013 810767.0 273.046631 26275.0 275.062256 134618.0 276.033569 21612.0 286.054169 1486589.0 287.061737 8646.0 294.067383 4594.0 295.074799 32821.0 296.082336 30067.0 301.04129 23374.0 302.048981 797811.0 303.056458 62764.0 305.037476 15616.0 319.011475 53575.0 329.035187 20749.0 330.003387 51216.0 330.043488 392951.0 331.012329 7245.0 331.051361 122669.0 331.923279 6875.0 333.030273 21896.0 345.998016 193574.0 346.044006 6514.0 347.004974 50256.0 352.972198 88859.0 353.980042 5459.0 363.964417 7032.0 364.972656 6025.0 365.973236 8680.0 366.951447 374488.0 373.993073 134618.0 374.999908 34049.0 379.960571 60719.0 380.967133 312265.0 381.975159 722006.0 382.945099 13445.0 392.967529 157931.0 393.025024 5188.0 407.954559 6738.0 408.962097 1310754.0 409.96759 37758.0 418.00946 3963.0 425.921722 4695.0 487.87735 18365.0 488.888367 4077150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125646 PEPMASS=488.889 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=8-bromo-3-(4-bromophenyl)-6-chloro-4-phenylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(Br)cc(Cl)cc2c(-c2ccccc2)c1-c1ccc(Br)cc1 INCHI=InChI=1S/C21H11Br2ClO2/c22-14-8-6-13(7-9-14)19-18(12-4-2-1-3-5-12)16-10-15(24)11-17(23)20(16)26-21(19)25/h1-11H INCHIAUX=ALVHIGDNXPAMOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125646 SCANS=23210 69.8685 3404.0 80.947968 26183.0 84.154221 3239.0 90.976601 33994.0 112.140488 2930.0 118.648247 3142.0 136.209763 3233.0 216.921997 18751.0 226.9505 13387.0 239.084595 30497.0 240.092529 17423.0 250.076553 3981.0 252.092682 84095.0 266.955475 4108.0 267.080597 5765.0 268.087585 246286.0 273.046143 4386.0 275.061554 36771.0 286.053558 421903.0 295.074493 5349.0 296.08371 3754.0 301.040955 4523.0 302.048248 233974.0 303.056519 17279.0 305.035309 5019.0 319.011261 13616.0 329.036163 5542.0 330.001526 17646.0 330.042633 111887.0 331.050873 33807.0 345.99826 55189.0 347.008148 6335.0 352.972534 21134.0 353.981476 3771.0 363.963104 3702.0 364.970367 4943.0 366.950531 112026.0 373.992035 34315.0 375.000641 7149.0 379.956726 22119.0 380.494171 2996.0 380.966187 101419.0 381.018494 5114.0 381.974457 231267.0 392.9664 48608.0 408.961365 420630.0 409.962219 5331.0 457.664581 2967.0 487.876495 4138.0 488.887512 1216645.0 494.39856 3749.0 665.611389 3215.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125647 PEPMASS=486.874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=8-bromo-3-(4-bromophenyl)-6-chloro-4-phenylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(Br)cc(Cl)cc2c(-c2ccccc2)c1-c1ccc(Br)cc1 INCHI=InChI=1S/C21H11Br2ClO2/c22-14-8-6-13(7-9-14)19-18(12-4-2-1-3-5-12)16-10-15(24)11-17(23)20(16)26-21(19)25/h1-11H INCHIAUX=ALVHIGDNXPAMOO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125647 SCANS=23211 78.918694 278221.0 80.916649 4897.0 87.595932 2550.0 92.384201 3954.0 103.384407 2545.0 104.290527 2155.0 116.70076 2335.0 120.427254 2744.0 405.784943 2619.0 458.879944 129284.0 486.874268 70044.0 500.151703 2745.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125648 PEPMASS=295.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=arbutin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125648 SCANS=23212 54.829361 2284.0 55.674721 2332.0 96.555496 2238.0 104.287163 3796.0 105.000023 2286.0 136.211166 2876.0 240.176712 2489.0 294.917877 14760.0 295.078217 1483643.0 312.927795 2467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125649 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=arbutin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125649 SCANS=23213 57.820518 1966.0 61.11026 2414.0 71.013557 31759.0 73.029266 5390.0 73.959343 3555.0 76.712921 2346.0 79.322952 2582.0 85.02932 26128.0 92.385536 2895.0 95.013687 14346.0 97.029007 2329.0 99.008873 3046.0 101.024139 22185.0 108.021721 335233.0 109.029572 19403.0 112.985626 41757.0 113.024567 14358.0 121.029709 2564.0 123.008797 9759.0 133.02948 2529.0 143.034592 2741.0 151.040237 17235.0 159.029755 4505.0 161.045639 94145.0 163.03952 2659.0 179.315063 2172.0 180.973114 3827.0 271.082214 71417.0 330.094818 2895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125650 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=arbutin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-RMPHRYRLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125650 SCANS=23214 59.013531 2876.0 66.749672 2567.0 68.997704 2425.0 71.013496 81414.0 73.029152 20421.0 76.357063 2106.0 83.013657 3379.0 85.029297 51282.0 89.024498 4258.0 92.385986 2658.0 95.013733 33457.0 99.008743 12882.0 101.024437 40700.0 107.050102 2794.0 108.021767 1087052.0 109.02948 39766.0 113.024651 34868.0 118.666199 2809.0 121.029518 11405.0 123.008797 23425.0 123.045563 10877.0 133.029221 8794.0 136.218277 2630.0 140.131195 2708.0 151.040131 43725.0 156.954803 3072.0 157.989655 2563.0 159.030487 9344.0 161.045563 65249.0 163.040131 14005.0 202.96257 2788.0 211.279984 2950.0 271.08313 14901.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125651 PEPMASS=227.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-oxohydropurin-8-ylthio)acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CSc1nc2c(O)ncnc2[nH]1 INCHI=InChI=1S/C7H6N4O3S/c12-3(13)1-15-7-10-4-5(11-7)8-2-9-6(4)14/h2H,1H2,(H,12,13)(H2,8,9,10,11,14) INCHIAUX=AVYNRDYUSMADRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125651 SCANS=23215 57.04512 37866.0 67.029457 6781.0 80.557297 2743.0 83.990494 7089.0 84.985764 31033.0 94.039871 26314.0 99.001137 16887.0 104.307022 3391.0 109.050301 4355.0 110.034714 31883.0 112.050407 5701.0 118.679802 3423.0 119.0355 3369.0 126.011833 107151.0 137.045624 741284.0 138.011887 13523.0 139.991089 70671.0 140.999039 4229.0 147.030167 11930.0 153.022736 142951.0 153.037994 8818.0 154.006744 91580.0 156.022415 12542.0 159.010071 21979.0 163.00766 11373.0 167.001968 339544.0 168.00972 352553.0 169.017715 16994.0 172.017288 11870.0 181.017532 3918867.0 182.00058 3842.0 185.92749 5559.0 199.027542 33603.0 202.73938 3301.0 203.937988 16675.0 209.01236 1785509.0 213.007629 3432.0 218.858902 2865.0 227.02272 1631364.0 229.000076 39210.0 229.040085 3801.0 247.011017 4967.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125652 PEPMASS=225.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(6-oxohydropurin-8-ylthio)acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CSc1nc2c(O)ncnc2[nH]1 INCHI=InChI=1S/C7H6N4O3S/c12-3(13)1-15-7-10-4-5(11-7)8-2-9-6(4)14/h2H,1H2,(H,12,13)(H2,8,9,10,11,14) INCHIAUX=AVYNRDYUSMADRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125652 SCANS=23216 54.693821 3091.0 56.919811 2974.0 57.97496 43962.0 61.98798 3963.0 65.01403 111735.0 65.998093 29676.0 68.025101 4771.0 82.41655 3095.0 86.640106 2700.0 92.0252 76640.0 93.009079 11970.0 103.920639 4891.0 104.927994 13055.0 107.012367 4565.0 108.020416 15345.0 121.015121 4487.0 122.989563 144632.0 134.023102 10990.0 135.031158 628941.0 138.001587 5591.0 138.012955 85980.0 138.983978 19803.0 147.031067 2952.0 151.025528 11565.0 165.995468 2234973.0 167.002838 13878.0 181.018997 1793787.0 206.997879 5302.0 211.785156 4603.0 225.008591 202367.0 242.65419 2706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125653 PEPMASS=249.005 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(6-oxohydropurin-8-ylthio)acetic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CSc1nc2c(O)ncnc2[nH]1 INCHI=InChI=1S/C7H6N4O3S/c12-3(13)1-15-7-10-4-5(11-7)8-2-9-6(4)14/h2H,1H2,(H,12,13)(H2,8,9,10,11,14) INCHIAUX=AVYNRDYUSMADRZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125653 SCANS=23217 53.133961 2042.0 55.934811 2773.0 66.0121 2410.0 72.937279 3322.0 77.619186 2174.0 84.959824 17504.0 98.842667 2128.0 116.99929 2045.0 118.680328 2403.0 145.947037 2214.0 164.704102 2245.0 174.899231 2388.0 185.634918 2472.0 192.90979 5114.0 248.899185 4147.0 249.004745 161343.0 250.845444 2138.0 266.911682 2773.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125654 PEPMASS=387.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-((2E)-3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)prop-2-enoyl)phenyl 4-methylbenzoa te CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1 INCHI=InChI=1S/C24H18O5/c1-16-2-6-19(7-3-16)24(26)29-20-10-8-18(9-11-20)21(25)12-4-17-5-13-22-23(14-17)28-15-27-22/h2-14H,15H2,1H3/b12-4+ INCHIAUX=OUKGNBVQMXQZJO-UUILKARUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125654 SCANS=23218 56.965271 214874.0 59.049881 5902.0 63.20974 2875.0 70.98082 65028.0 71.952316 14953.0 74.975639 4540.0 84.959778 4323.0 87.262962 3102.0 88.991188 26574.0 92.370049 3613.0 98.984306 15229.0 107.001579 4914.0 121.065163 3462.0 136.052078 16971.0 138.03772 3082.0 157.423553 3378.0 161.06044 23732.0 165.054413 6127.0 172.028992 4339.0 179.001617 13550.0 179.541122 4729.0 180.008957 13140.0 184.004089 5766.0 193.017242 4315.0 193.065369 4970.0 197.012009 18505.0 198.01976 27420.0 203.001404 6404.0 204.009659 7912.0 205.017578 7453.0 208.004227 14474.0 209.012329 24274.0 210.01976 7000.0 211.027405 17295.0 211.075684 15800.0 215.020081 3633.0 216.030563 4793.0 221.012299 29387.0 221.033569 3334.0 221.059494 21400.0 222.019943 37357.0 223.026703 21653.0 226.015289 6026.0 227.023148 39560.0 233.01236 3959.0 234.020966 6646.0 235.026657 12613.0 235.074844 15728.0 236.083191 7769.0 237.006454 4144.0 237.090302 6020.0 239.022766 21574.0 239.069412 60166.0 240.030258 15634.0 240.070847 3568.0 241.038025 14364.0 245.033066 6064.0 249.054199 25007.0 251.024094 22602.0 251.070648 36980.0 252.039169 20868.0 252.070831 4858.0 253.085739 36807.0 254.093491 5482.0 264.076813 16843.0 265.03714 5402.0 265.085236 29325.0 266.055725 5358.0 266.088379 5575.0 267.064819 1781259.0 268.068176 139579.0 281.080444 234092.0 282.088104 660041.0 283.092377 55154.0 284.033264 4721.0 295.028839 13740.0 296.034241 3820.0 297.111664 3239239.0 298.114929 292196.0 298.153534 8358.0 300.030853 4144.0 303.056152 4847.0 309.042877 15054.0 310.013763 7334.0 310.051727 4713.0 311.022369 10996.0 311.059235 7544.0 312.029663 22850.0 313.038086 22186.0 314.045502 14866.0 315.052063 27888.0 322.012878 7724.0 323.021606 5117.0 324.028046 30802.0 325.037201 41487.0 326.044586 31830.0 327.053497 44328.0 328.060577 3878.0 329.03006 12824.0 329.069702 7093.0 331.048553 12614.0 333.062744 15636.0 336.028656 7283.0 337.037262 19892.0 339.053223 17140.0 340.022766 34098.0 340.058472 5626.0 340.600983 3740.0 341.031036 21956.0 341.070129 11348.0 342.037323 28416.0 343.005981 5601.0 343.048431 83232.0 344.054443 13778.0 345.064789 20315.0 348.111664 54672.0 348.612396 13647.0 354.039948 20307.0 355.046509 44893.0 356.055664 15531.0 357.022675 7067.0 357.064514 23539.0 357.116547 76497.0 357.617371 17933.0 358.029297 30472.0 358.072235 18588.0 359.037628 4966.0 359.080017 15475.0 361.059601 12922.0 366.121368 6751.0 368.626038 22722.0 369.063446 4324.0 370.071716 12844.0 372.050018 15020.0 373.056732 72842.0 373.099487 4430.0 374.063049 6057.0 385.095398 374038.0 386.099213 33790.0 387.111145 61008.0 389.092865 4103.0 391.068878 25956.0 396.068817 5115.0 399.110291 14644.0 403.105621 524459.0 404.108887 57972.0 417.121643 88348.0 418.124695 7529.0 421.114899 42852.0 426.121582 62652.0 427.128815 6093.0 435.132233 15281.0 445.150848 4872.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125655 PEPMASS=121.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-hydroxybenzaldehyde CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=Cc1cccc(O)c1 INCHI=InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H INCHIAUX=IAVREABSGIHHMO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125655 SCANS=23219 50.172298 8349.0 65.039436 51733.0 91.018417 19310.0 93.034523 647552.0 95.013657 21719.0 102.021652 10213.0 108.021713 91790.0 121.029556 6087305.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125656 PEPMASS=357.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[e]1,4-dioxin-6-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCCO3)c(OC)c1OC INCHI=InChI=1S/C20H20O6/c1-22-17-9-5-13(19(23-2)20(17)24-3)4-7-15(21)14-6-8-16-18(12-14)26-11-10-25-16/h4-9,12H,10-11H2,1-3H3/b7-4+ INCHIAUX=RKFPERKYILZGEX-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125656 SCANS=23220 51.02359 4613.0 52.973 2723.0 53.03923 6612.0 54.065781 3006.0 55.01841 11920.0 61.428822 2923.0 62.562851 3076.0 68.997643 22259.0 69.001297 3119.0 69.033981 13982.0 73.939636 3644.0 79.054588 47552.0 89.038857 13244.0 90.976852 4518.0 91.054466 32915.0 93.07019 28913.0 95.012749 13512.0 103.054611 20356.0 105.03376 15034.0 105.07 16737.0 107.012871 104232.0 107.049294 28396.0 113.023537 12230.0 115.054329 5778.0 117.033653 3158.0 118.041344 3600.0 119.049156 6313.0 121.064613 49429.0 123.044189 14149.0 125.02346 4298.0 131.049316 14685.0 133.028381 13977.0 133.064682 17715.0 134.037506 2843.0 135.043732 29514.0 139.038742 3053.0 147.044037 18462.0 149.05983 981436.0 150.068039 4461.0 151.039047 4205.0 152.047272 4450.0 153.054626 50827.0 160.05191 4258.0 161.059769 103386.0 162.067047 22072.0 163.038788 1397324.0 165.056503 3241.0 165.08963 3509.0 167.070251 5479.0 175.039841 11145.0 177.054916 49249.0 178.062546 51285.0 189.054657 391518.0 190.062515 34588.0 191.03389 307084.0 193.085693 18600.0 195.065308 94987.0 205.049683 19848.0 206.057388 140082.0 221.0811 158690.0 223.074875 3891.0 239.069244 4649.0 266.124603 3335.0 299.088837 4056.0 315.122314 781985.0 357.133057 324719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125657 PEPMASS=357.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[e]1,4-dioxin-6-yl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-o ne CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2ccc3c(c2)OCCO3)c(OC)c1OC INCHI=InChI=1S/C20H20O6/c1-22-17-9-5-13(19(23-2)20(17)24-3)4-7-15(21)14-6-8-16-18(12-14)26-11-10-25-16/h4-9,12H,10-11H2,1-3H3/b7-4+ INCHIAUX=RKFPERKYILZGEX-QPJJXVBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125657 SCANS=23221 50.551369 2723.0 53.039001 12198.0 55.01828 15117.0 56.93401 3260.0 61.919788 2830.0 65.039207 3922.0 65.566551 2501.0 66.917191 2756.0 67.018211 4516.0 68.997543 23476.0 69.033836 15502.0 79.05442 48347.0 89.038269 10342.0 91.054466 33586.0 92.363701 3061.0 93.069817 24673.0 95.012741 7072.0 95.049309 4312.0 103.054176 20529.0 104.269043 2986.0 105.033386 15270.0 105.069794 16620.0 107.012703 110725.0 107.049141 25594.0 113.023201 10408.0 115.054039 3135.0 117.03289 4229.0 118.040604 2862.0 119.049301 6512.0 121.064796 44456.0 123.0438 19441.0 128.404694 2810.0 131.049515 13381.0 133.028778 10934.0 133.064514 17279.0 134.036957 3877.0 135.033386 3776.0 135.043579 30877.0 137.217621 2873.0 139.074982 4565.0 147.043762 18288.0 148.050613 3894.0 149.059692 1010782.0 150.0672 4656.0 151.038879 3325.0 152.047028 4068.0 153.054214 47844.0 161.059586 117473.0 162.06752 16437.0 163.038681 1438082.0 167.069641 5191.0 173.098267 2994.0 175.03923 13240.0 176.046799 5250.0 177.054565 48158.0 178.062241 36721.0 184.378967 2802.0 189.054489 409841.0 190.062653 30619.0 191.033768 315617.0 191.049026 4398.0 191.065308 6297.0 193.085724 21667.0 195.064987 102624.0 205.048813 17451.0 206.057312 132639.0 211.077347 3680.0 221.080673 163069.0 223.075974 4916.0 255.066071 3108.0 267.063904 3408.0 269.07901 4189.0 281.081146 6425.0 293.07962 3750.0 296.069305 5170.0 299.091156 2864.0 309.075256 4035.0 311.090179 5003.0 315.122009 824511.0 357.132568 358512.0 357.185699 5668.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125658 PEPMASS=486.943 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-4-oxo-2-thioxo(1,3-thiazolid in-3-yl)]-3-phenylpropanoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)C(=C2C(O)=Nc3ccc(Br)cc32)SC1=S INCHI=InChI=1S/C20H13BrN2O4S2/c21-11-6-7-13-12(9-11)15(17(24)22-13)16-18(25)23(20(28)29-16)14(19(26)27)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,22,24)(H,26,27)/b16-15- INCHIAUX=IQVADJFHSOSTEW-NXVVXOECSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125658 SCANS=23222 68.99556 2894.0 78.918709 494158.0 90.901962 2892.0 96.762367 2638.0 100.433678 2831.0 103.676071 2443.0 126.827438 2807.0 130.950348 5147.0 157.64653 3098.0 162.038223 4397.0 170.147903 2845.0 178.999222 4196.0 194.011215 3937.0 209.955948 325312.0 219.940216 158987.0 221.956833 31850.0 222.005188 3799.0 223.917603 29448.0 235.726517 3095.0 246.951248 4615.0 247.935394 43680.0 251.912399 260485.0 252.919739 23685.0 253.927643 35982.0 259.959747 3845.0 264.92099 4697.0 266.986603 17962.0 267.600922 3011.0 278.502594 2832.0 279.907227 88245.0 281.923431 44267.0 287.955811 21976.0 290.923004 4208.0 291.930786 49848.0 292.914948 25116.0 308.892273 12312.0 316.983032 15517.0 338.890137 16368.0 349.000122 4281.0 351.897705 85287.0 367.009674 10809.0 380.98114 3669.0 382.984924 32939.0 383.969513 29344.0 399.946442 23087.0 414.961304 3254.0 442.952637 189765.0 461.963837 3506.0 466.976715 6508.0 486.937592 96681.0 788.253845 3285.0 1000.434998 3221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125659 PEPMASS=488.957 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-4-oxo-2-thioxo(1,3-thiazolid in-3-yl)]-3-phenylpropanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(Cc1ccccc1)N1C(=O)C(=C2C(O)=Nc3ccc(Br)cc32)SC1=S INCHI=InChI=1S/C20H13BrN2O4S2/c21-11-6-7-13-12(9-11)15(17(24)22-13)16-18(25)23(20(28)29-16)14(19(26)27)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,22,24)(H,26,27)/b16-15- INCHIAUX=IQVADJFHSOSTEW-NXVVXOECSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125659 SCANS=23223 69.315369 2897.0 79.054543 29690.0 82.532738 2646.0 91.054367 3079.0 103.054314 211784.0 107.048981 43769.0 118.654449 2843.0 128.049698 27487.0 130.065399 13746.0 131.049026 37074.0 146.059982 51754.0 147.013702 13346.0 147.118423 2541.0 150.49408 2443.0 153.810913 2798.0 162.037033 37573.0 175.008347 60519.0 181.958694 3009.0 222.362854 2761.0 225.932037 110701.0 253.926834 496069.0 270.03299 3159.0 281.920807 15144.0 330.078369 2712.0 339.56778 3131.0 340.903503 22203.0 436.978668 2781.0 442.895386 3055.0 442.951324 129831.0 470.94696 52733.0 488.956726 231976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125660 PEPMASS=394.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BRUCINE CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 INCHI=InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 INCHIAUX=RRKTZKIUPZVBMF-IBTVXLQLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125660 SCANS=23224 56.049728 4375.0 58.06551 4011.0 59.905022 3611.0 67.038193 2858.0 67.054489 3220.0 68.049629 6247.0 69.891533 3042.0 70.065308 6610.0 79.054153 6889.0 80.049469 13718.0 81.069939 4245.0 82.065483 41119.0 84.080322 3344.0 91.054077 4528.0 92.049301 4911.0 93.056877 12126.0 93.069702 6595.0 94.065132 34086.0 95.07238 4265.0 96.08075 5469.0 97.088226 5408.0 98.059593 3007.0 104.314598 4664.0 105.056999 3990.0 105.069809 4499.0 106.065147 30140.0 107.049049 4963.0 107.072922 224219.0 108.080688 70991.0 109.088158 13238.0 110.05986 12607.0 110.096352 5596.0 112.074966 4754.0 119.072746 18155.0 120.08075 244238.0 121.063957 3137.0 121.088417 41905.0 122.05941 19569.0 122.088669 3295.0 122.096573 50296.0 124.075394 4020.0 125.047241 5081.0 127.505653 2980.0 132.080627 19807.0 132.677902 3311.0 133.064133 6602.0 133.087967 6678.0 134.060272 4760.0 134.087616 2940.0 134.096466 47529.0 135.103699 4767.0 136.075668 83825.0 136.248276 3871.0 138.080765 4594.0 138.0914 79568.0 144.080246 4262.0 146.060287 6541.0 146.096054 3978.0 147.067596 4027.0 148.075409 5792.0 153.077652 4317.0 158.096054 3773.0 160.075516 28093.0 161.08345 31565.0 162.091202 60472.0 163.098419 4906.0 172.074814 5490.0 174.090881 6378.0 176.070877 5620.0 177.078171 3065.0 186.089935 7245.0 188.070694 30503.0 189.077454 15792.0 190.085968 47995.0 191.093353 13930.0 196.074554 6148.0 197.083374 6585.0 198.091278 6605.0 202.086166 55957.0 203.09407 90094.0 204.101837 41017.0 205.107681 5230.0 212.06987 7306.0 213.078842 3757.0 214.085922 13588.0 215.092255 4076.0 216.102097 5909.0 222.088181 4176.0 226.085281 14200.0 227.092865 13396.0 228.064682 16650.0 228.101761 24869.0 230.077881 4417.0 230.116379 13950.0 232.094727 11696.0 235.083344 14396.0 236.106094 5060.0 238.086197 7447.0 240.101501 19517.0 241.111694 6185.0 242.080658 46354.0 242.110992 4201.0 243.088821 23471.0 244.097 22835.0 250.086334 5590.0 251.091797 4672.0 252.100937 5887.0 253.107605 4753.0 254.079803 5663.0 254.116547 6596.0 255.087601 14459.0 256.095886 62010.0 257.103882 53718.0 258.112549 56033.0 264.10083 18113.0 265.108612 4168.0 266.082245 5393.0 266.116669 11918.0 267.088928 4189.0 268.09668 4632.0 269.104065 15101.0 270.11203 6000.0 272.126923 3750.0 276.101807 5546.0 278.082916 5643.0 278.115845 12129.0 280.096588 48102.0 280.128418 8095.0 281.10257 16606.0 281.13446 4608.0 282.111755 20950.0 290.117249 5788.0 292.096375 25032.0 292.131958 13595.0 293.100006 23302.0 294.111267 28150.0 294.147125 11938.0 295.083038 4291.0 295.116241 5278.0 296.126953 5292.0 304.12854 4491.0 306.111023 23672.0 308.091339 6545.0 308.128265 18809.0 309.159973 19827.0 310.106293 4138.0 318.110321 6820.0 320.127686 13959.0 321.125397 18451.0 322.143616 12604.0 324.121704 5968.0 325.131805 14456.0 332.126312 5696.0 333.161682 4732.0 334.104492 5306.0 334.14386 6989.0 335.136658 5080.0 335.175385 15112.0 336.118866 24828.0 337.156189 30366.0 339.146423 15746.0 346.145996 4126.0 347.140167 3670.0 348.121521 5016.0 349.15509 17752.0 351.174866 59450.0 352.149902 5469.0 361.151123 14368.0 363.169983 6716.0 365.149506 19742.0 366.156311 20183.0 379.164642 972335.0 393.180084 52456.0 394.18811 2843859.0 539.177917 3329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125661 PEPMASS=395.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BRUCINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43 INCHI=InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1 INCHIAUX=RRKTZKIUPZVBMF-IBTVXLQLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125661 SCANS=23225 53.038879 3155.0 53.2472 2706.0 55.01833 3207.0 56.04982 16910.0 58.348492 3223.0 67.054443 3274.0 68.049713 11504.0 69.033592 3787.0 70.065353 6651.0 74.584633 3091.0 79.054298 12054.0 80.049377 14234.0 81.069923 5649.0 91.053932 5028.0 93.057167 20334.0 93.070053 5245.0 94.065048 14354.0 95.049004 11618.0 96.08062 6865.0 106.064903 25754.0 108.080711 38662.0 120.081017 2832.0 122.059921 35705.0 124.075546 25674.0 144.079681 3545.0 148.07489 6003.0 178.086487 24206.0 184.075287 3959.0 185.083221 19624.0 190.086182 15154.0 192.065186 16091.0 197.084229 6095.0 201.078018 5022.0 204.102066 11905.0 212.070358 7210.0 213.078125 149657.0 214.049408 5686.0 214.086456 4983.0 216.101196 73028.0 226.085312 4508.0 227.093979 18306.0 228.065231 4225.0 228.101273 18257.0 229.072998 166796.0 234.092316 3651.0 236.072174 5772.0 239.094681 3838.0 240.064316 3466.0 240.100952 3688.0 242.079895 4000.0 243.087738 15597.0 244.09639 399698.0 245.105316 4256.0 246.112289 4460.0 249.114288 4300.0 251.093872 60536.0 252.064835 13715.0 252.099579 3511.0 254.082748 5456.0 254.116638 48982.0 256.096008 29511.0 258.112183 14494.0 260.09137 6819.0 262.086639 14673.0 263.093781 98514.0 263.125092 4720.0 264.101532 5017.0 265.072876 5753.0 265.108063 4139.0 266.115387 3812.0 267.088806 92057.0 270.11145 5677.0 272.091248 6905.0 276.101501 4214.0 277.111572 3838.0 278.118164 22328.0 279.088226 5665.0 280.097748 58274.0 280.132141 11814.0 281.10379 7360.0 282.111938 121656.0 282.143127 4174.0 291.125 19604.0 292.097504 5424.0 292.132996 3167.0 293.101349 3203.0 294.112762 35924.0 294.146912 5668.0 295.116882 4013.0 296.12796 6254.0 298.108032 5384.0 301.108948 17341.0 306.112793 32822.0 307.119415 15591.0 308.126282 7297.0 316.097168 4299.0 317.103149 14168.0 319.121216 14867.0 320.124542 4773.0 321.134735 51517.0 322.142975 64843.0 323.13855 4883.0 324.12204 302915.0 326.135803 5702.0 332.12674 31404.0 334.131592 5428.0 335.11203 3881.0 336.144928 5498.0 338.136841 5567.0 349.154144 17948.0 350.137512 96544.0 352.146057 24591.0 367.164795 122603.0 367.213196 6060.0 379.16391 36177.0 380.168274 3651.0 395.196014 2493923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125662 PEPMASS=279.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethinyl estradiol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C INCHI=InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1 INCHIAUX=BFPYWIDHMRZLRN-SLHNCBLASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125662 SCANS=23226 52.930161 2378.0 53.039082 9548.0 53.09079 2747.0 55.018139 2494.0 55.054649 12089.0 67.054718 26143.0 69.070374 3077.0 71.826691 2899.0 76.718567 2289.0 79.054558 33134.0 80.948013 5483.0 81.070213 40758.0 91.054359 116608.0 93.070007 51555.0 95.085541 40722.0 103.054291 10304.0 105.069893 176288.0 107.049019 32514.0 107.085457 42973.0 109.101181 13410.0 115.054176 3712.0 117.069893 17794.0 119.085548 92034.0 119.095123 3047.0 121.064934 24261.0 121.100929 5209.0 128.061707 3141.0 129.069824 5513.0 131.049103 12545.0 131.085541 43391.0 133.064758 606132.0 133.101028 158563.0 135.117203 18096.0 141.069962 16757.0 144.056656 32415.0 145.06456 43025.0 145.100677 11204.0 147.080444 65587.0 147.116989 31772.0 149.023193 13150.0 153.069443 4170.0 155.060242 3317.0 155.085953 4168.0 157.064743 147739.0 157.100693 3546.0 159.080368 571048.0 161.096832 2680.0 165.069717 9714.0 167.084595 4581.0 169.076401 4567.0 171.0802 23554.0 171.117447 4014.0 173.095871 12822.0 177.069077 2819.0 179.08551 3407.0 180.991791 3023.0 181.064957 5820.0 182.072342 5114.0 183.080338 41594.0 185.096085 49100.0 192.946884 2744.0 194.072815 11069.0 195.079544 19215.0 196.08786 10254.0 197.09584 30292.0 199.111557 10972.0 200.569916 2955.0 208.088058 6143.0 209.096024 52574.0 210.102966 2839.0 211.111862 19246.0 221.094986 3607.0 222.104218 3432.0 223.111694 38650.0 235.111954 4546.0 236.119797 5216.0 237.127426 15786.0 251.143188 25560.0 264.151459 3231.0 279.174133 436107.0 310.043823 2933.0 313.779755 2588.0 331.092712 2935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125663 PEPMASS=329.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Thymoquinone CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)C(C(C)C)=CC1=O INCHI=InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3 INCHIAUX=KEQHJBNSCLWCAE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125663 SCANS=23227 55.05434 8738.0 60.930328 2778.0 67.01815 3653.0 67.054581 33311.0 69.033737 11456.0 69.070168 24612.0 71.049301 2523.0 73.953918 2681.0 76.163292 2710.0 79.054314 24146.0 81.069801 15913.0 82.400146 4258.0 83.048988 12347.0 83.085548 3271.0 91.054222 32897.0 92.379494 2903.0 93.069633 13994.0 95.048752 11315.0 95.085472 42298.0 97.064667 5913.0 98.9841 46411.0 104.288612 2973.0 105.069862 19856.0 107.048981 12567.0 107.085541 19225.0 109.064377 14968.0 109.101173 23616.0 111.080566 2694.0 115.054947 2636.0 117.069504 10806.0 119.085274 31464.0 121.064468 14637.0 122.071953 5186.0 123.043831 24827.0 123.08033 9779.0 125.05986 3173.0 126.296227 2700.0 128.062012 5059.0 129.069595 4702.0 129.746155 2493.0 131.084747 10543.0 133.065033 5642.0 133.101135 3882.0 135.043228 3231.0 135.079895 14250.0 137.059677 71664.0 137.095551 27755.0 141.069427 3432.0 142.077606 5975.0 143.085281 16004.0 144.093185 5972.0 145.064331 6094.0 145.101059 5366.0 147.080597 22123.0 147.116318 6165.0 149.059448 5260.0 153.070435 3180.0 155.0849 9060.0 156.092606 10228.0 157.10112 18472.0 158.072052 4097.0 159.080338 12939.0 159.115936 4790.0 161.059448 11631.0 161.095001 10315.0 161.131042 3155.0 163.038773 38492.0 163.075195 37595.0 164.082947 12561.0 165.070251 4064.0 165.073242 4721.0 165.090714 73599.0 165.105789 5143.0 166.077667 3524.0 167.084717 4891.0 169.065018 5190.0 169.100037 2948.0 170.108826 3477.0 171.079865 11329.0 171.115768 10678.0 172.087387 3947.0 173.095734 9652.0 174.067734 5719.0 174.991531 2639.0 175.074585 15062.0 175.111511 21922.0 179.085236 6248.0 180.092117 4763.0 181.1008 4804.0 183.079971 3314.0 184.08667 3742.0 185.060181 2946.0 185.095627 5517.0 185.132233 3590.0 187.07402 3243.0 187.111191 11785.0 188.083267 3590.0 189.090103 15660.0 189.12677 4522.0 191.069672 17291.0 193.100815 3516.0 195.080856 4657.0 195.11557 10003.0 197.058594 5466.0 197.095139 13658.0 198.067078 2893.0 198.103516 3865.0 199.074997 22587.0 199.110764 11003.0 201.09198 8575.0 203.069687 10683.0 203.105408 25215.0 205.084641 6349.0 207.116394 5163.0 208.087219 4099.0 209.096756 4716.0 210.103912 5485.0 211.074677 12577.0 211.111618 5337.0 212.081757 9882.0 213.089981 6051.0 213.126526 9790.0 213.28331 2651.0 215.105026 3271.0 215.141922 2683.0 217.08432 6340.0 217.121658 12537.0 223.110535 11924.0 225.089951 23802.0 225.12706 11766.0 226.097565 14956.0 227.107162 20243.0 231.100601 12696.0 231.137497 22686.0 239.105743 15859.0 240.11319 29004.0 241.122498 33866.0 241.157684 11524.0 245.116791 17170.0 249.110718 12782.0 253.121719 45847.0 255.174149 11264.0 259.132874 33678.0 265.157745 5627.0 267.100372 6051.0 268.144196 26759.0 269.11615 40235.0 269.152008 23137.0 273.182312 3980.0 281.115204 12039.0 283.135101 6214.0 283.168427 120088.0 287.126801 36750.0 293.151123 5456.0 296.13855 13931.0 301.176666 3799.0 311.126648 3463.0 311.163116 50828.0 324.960052 3178.0 329.174164 103140.0 329.221008 5946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125664 PEPMASS=265.253 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=oleic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCC=CCCCCCCCC(=O)O INCHI=InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- INCHIAUX=ZQPPMHVWECSIRJ-KTKRTIGZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125664 SCANS=23228 53.002911 32141.0 53.0392 59873.0 55.054939 533125.0 57.034149 36554.0 57.070549 328301.0 65.039192 14452.0 67.054893 891859.0 69.070534 1351237.0 71.049843 53319.0 71.086159 179039.0 74.097832 6249.0 75.419319 7685.0 79.05481 473342.0 81.070473 906580.0 82.402901 8666.0 82.472473 7263.0 83.049667 16397.0 83.08609 756837.0 85.065483 51252.0 85.101646 67417.0 91.054718 54721.0 93.070343 553209.0 95.085968 828244.0 97.065239 221807.0 97.101593 417654.0 97.108917 11110.0 99.080727 37094.0 104.972618 6876.0 107.085831 372614.0 109.101486 349093.0 111.080757 135063.0 111.117104 172779.0 121.101341 658350.0 123.116966 139844.0 124.566879 8477.0 125.096039 34327.0 125.132553 30447.0 135.116821 463951.0 137.132309 73555.0 139.112015 26207.0 143.143539 11352.0 143.798691 7139.0 149.132324 200665.0 151.14801 88710.0 153.12738 31894.0 155.14296 14827.0 163.148071 90359.0 165.1642 76797.0 177.163437 39047.0 191.179489 34134.0 205.194733 14726.0 247.241714 650533.0 265.252197 2262775.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125665 PEPMASS=529.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hypocrellin B CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(C(C)=O)C2=C(C)Cc3c(OC)c(=O)c(O)c4cc(OC)c5c(OC)cc(O)c6c(c2c3c4c56)C1=O INCHI=InChI=1S/C30H24O9/c1-10-7-13-20-19-12(26(33)28(35)29(13)38-5)8-15(36-3)22-16(37-4)9-14(32)21(24(19)22)25-23(20)17(10)18(11(2)31)30(39-6)27(25)34/h8-9,32H,7H2,1-6H3,(H,33,35) INCHIAUX=KPGRZWCQXQUGHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125665 SCANS=23229 63.238789 2927.0 77.7407 3056.0 143.811203 3067.0 212.004166 5645.0 340.072357 5300.0 341.081696 4508.0 343.05896 3288.0 355.059113 3849.0 355.101685 3561.0 356.067627 13911.0 357.077148 5065.0 367.059082 6753.0 368.066956 13588.0 369.077087 16354.0 370.083954 5634.0 371.050781 5260.0 372.060425 4827.0 379.059265 5224.0 380.06488 7006.0 381.075928 13419.0 382.088104 5255.0 383.045563 4445.0 383.093079 16901.0 384.105103 3467.0 385.070801 53756.0 386.079132 20183.0 392.066711 5759.0 393.077179 6081.0 394.085327 4563.0 395.050446 4323.0 396.059448 33489.0 397.067871 41806.0 398.082245 5702.0 399.042511 4423.0 399.093201 4924.0 400.092468 13398.0 401.104156 3785.0 407.054932 13085.0 408.060974 7017.0 409.07193 4588.0 410.07959 12936.0 411.086731 38480.0 412.098633 21436.0 413.056274 36289.0 414.06842 24408.0 415.079193 39630.0 417.057098 5014.0 421.067749 19556.0 422.079224 11056.0 423.089905 6522.0 424.054657 27997.0 425.058929 38724.0 427.082306 14891.0 428.088135 200303.0 429.096008 152845.0 431.074554 13403.0 435.089813 3302.0 438.069397 4358.0 439.080322 80055.0 440.087341 17674.0 441.053833 34651.0 442.066803 4736.0 443.121063 40584.0 449.064667 6072.0 450.077698 3948.0 451.080505 6371.0 453.098083 28254.0 454.104828 11760.0 455.075989 14355.0 456.082642 36659.0 457.091187 93553.0 458.09436 4007.0 465.091064 3823.0 468.084869 11649.0 471.106171 62588.0 481.092194 14459.0 482.100128 6944.0 483.105652 11702.0 484.077332 14760.0 486.12912 17386.0 487.137543 119842.0 497.119812 6241.0 514.118469 5252.0 529.148621 1124304.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125666 PEPMASS=551.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hypocrellin B CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(C(C)=O)C2=C(C)Cc3c(OC)c(=O)c(O)c4cc(OC)c5c(OC)cc(O)c6c(c2c3c4c56)C1=O INCHI=InChI=1S/C30H24O9/c1-10-7-13-20-19-12(26(33)28(35)29(13)38-5)8-15(36-3)22-16(37-4)9-14(32)21(24(19)22)25-23(20)17(10)18(11(2)31)30(39-6)27(25)34/h8-9,32H,7H2,1-6H3,(H,33,35) INCHIAUX=KPGRZWCQXQUGHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125666 SCANS=23230 50.126339 2560.0 66.764198 2670.0 84.009293 2524.0 109.614708 2659.0 118.691093 3142.0 136.253799 2819.0 489.688141 2739.0 536.101379 9798.0 551.130554 608571.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125667 PEPMASS=527.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hypocrellin B CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1=C(C(C)=O)C2=C(C)Cc3c(OC)c(=O)c(O)c4cc(OC)c5c(OC)cc(O)c6c(c2c3c4c56)C1=O INCHI=InChI=1S/C30H24O9/c1-10-7-13-20-19-12(26(33)28(35)29(13)38-5)8-15(36-3)22-16(37-4)9-14(32)21(24(19)22)25-23(20)17(10)18(11(2)31)30(39-6)27(25)34/h8-9,32H,7H2,1-6H3,(H,33,35) INCHIAUX=KPGRZWCQXQUGHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125667 SCANS=23231 50.01741 2450.0 52.660912 2636.0 53.915058 2312.0 84.593407 2455.0 92.403343 3388.0 99.219269 2278.0 104.314453 3895.0 136.248474 4391.0 140.951538 3425.0 158.018188 3386.0 205.411118 2722.0 355.059326 3263.0 383.057678 26610.0 386.4487 2763.0 394.046753 4535.0 395.055267 5664.0 397.070282 4491.0 398.080872 12879.0 407.055817 4588.0 408.061676 4388.0 409.070801 14657.0 410.065491 2419.0 411.051361 32116.0 422.044067 4247.0 423.05014 17894.0 425.066589 14864.0 426.074554 27348.0 435.051331 4098.0 437.066284 38891.0 439.044922 25356.0 451.046387 5993.0 453.05899 5931.0 454.067657 23235.0 465.060181 3381.0 467.037842 3724.0 469.092773 20711.0 481.092194 3941.0 482.061676 4231.0 495.108002 6319.0 497.085358 12153.0 498.131531 3689.0 512.113647 30560.0 527.134338 399163.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125668 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125668 SCANS=23232 65.014297 19228.0 68.023804 8407.0 83.826622 9337.0 92.025391 499814.0 108.020508 263555.0 126.03083 215248.0 134.023575 12596.0 135.031311 8725417.0 149.047165 46980.0 210.998901 14225.0 267.073669 3847387.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125669 PEPMASS=291.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125669 SCANS=23233 51.717239 7548.0 58.720379 7372.0 60.25576 7357.0 63.69828 6789.0 75.041138 7480.0 76.071602 6721.0 77.716949 7683.0 84.462929 7600.0 103.517868 7626.0 159.027664 3979556.0 172.05365 8528.0 291.069458 1044761.0 314.818817 9719.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125670 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125670 SCANS=23234 55.464371 3677.0 59.754669 3434.0 92.025414 173339.0 92.03199 7112.0 92.376633 4056.0 93.455437 3576.0 108.0205 96016.0 126.031143 62808.0 135.031403 3316312.0 149.047272 19640.0 156.787994 3975.0 177.042007 5441.0 191.017868 3536.0 223.380264 3875.0 267.073944 1452979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125671 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125671 SCANS=23235 61.253269 6000.0 65.01416 8697.0 76.949303 6041.0 86.570343 5446.0 92.018738 11840.0 92.025284 339822.0 105.062637 6212.0 106.010384 5644.0 108.020302 151380.0 126.0308 141662.0 129.433792 7441.0 129.479019 5868.0 133.015762 11768.0 134.023224 9229.0 134.046722 28811.0 135.031097 5284633.0 149.046417 28795.0 150.042252 31571.0 151.045135 28032.0 167.019836 7358.0 169.794739 6975.0 177.041168 9075.0 260.235229 7272.0 267.073029 2454942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125672 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125672 SCANS=23236 52.07571 3217.0 55.018459 3922.0 57.034019 12156.0 61.029041 2529.0 62.44511 3190.0 66.148499 2905.0 69.070351 3817.0 73.028831 3589.0 74.868088 2894.0 75.606941 2909.0 85.028877 5046.0 94.040337 15388.0 101.647034 2885.0 104.272057 3193.0 110.035362 25669.0 119.035423 19983.0 137.045792 1530933.0 215.595505 3335.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125673 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125673 SCANS=23237 55.01849 2310.0 57.033981 5191.0 73.028572 2350.0 73.944641 2009.0 85.028542 3751.0 94.040199 9436.0 110.034897 15514.0 119.035301 12151.0 133.049347 2705.0 137.046066 1334990.0 155.910019 2285.0 214.91893 2632.0 232.928192 29066.0 250.938751 12020.0 255.944443 4687.0 269.056641 9014.0 269.102325 8660.0 269.135376 49998.0 269.209045 12865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125674 PEPMASS=861.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sennoside B CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O INCHI=InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 INCHIAUX=IPQVTOJGNYVQEO-AIFLABODSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125674 SCANS=23238 61.826221 4060.0 62.592831 3637.0 158.036942 6008.0 167.0504 88774.0 172.052475 7037.0 174.032791 36037.0 175.039352 4353.0 183.044754 8361.0 187.040192 31734.0 195.045349 153118.0 196.052917 36253.0 199.041428 8353.0 200.047501 34136.0 204.042969 34148.0 208.053329 9455.0 209.060593 36858.0 211.039856 32567.0 212.048019 19301.0 213.054413 7924.0 216.042969 9623.0 217.012787 5987.0 220.691376 4207.0 223.040314 50301.0 224.048065 341759.0 225.032806 7878.0 225.055878 143798.0 227.035233 908829.0 232.265793 4819.0 237.055984 7644.0 239.036865 15532.0 240.043243 76896.0 249.056305 9727.0 253.05043 19917.0 255.030151 42763.0 268.037689 27113.0 269.045502 41936.0 281.046326 15474.0 334.719299 4567.0 336.087067 4506.0 346.532135 4124.0 373.085114 5208.0 374.099274 7191.0 378.09845 5009.0 389.088165 197645.0 391.098358 22253.0 401.082245 61912.0 402.091919 6101.0 403.098694 7719.0 406.082916 5792.0 414.092194 5995.0 417.079834 35506.0 418.088501 39202.0 419.092651 217459.0 429.078278 43039.0 430.085266 89610.0 431.092804 82121.0 445.072174 25149.0 446.079773 38495.0 447.086548 94829.0 448.094177 65826.0 449.103668 41547.0 461.106049 7783.0 466.292847 4547.0 520.217041 4433.0 536.07312 6070.0 537.082886 57123.0 654.130005 6248.0 655.148254 28393.0 681.118347 5904.0 698.126953 57782.0 699.13678 376141.0 773.20636 4966.0 817.201477 70205.0 861.189636 514014.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125675 PEPMASS=190.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125675 SCANS=23239 61.806839 7912.0 96.916786 10912.0 108.398277 10129.0 142.090378 9821.0 146.024994 107523.0 147.032791 243874.0 149.83754 10935.0 160.040726 14563.0 161.623871 9353.0 163.028458 8979.0 174.01944 52847.0 175.027756 3547234.0 190.051224 1922471.0 190.066971 30188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125676 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125676 SCANS=23240 53.078911 5719.0 60.833591 6261.0 66.728157 7109.0 98.415337 6429.0 108.044411 11443.0 111.884773 6602.0 120.044617 82309.0 121.052513 448594.0 136.039124 13714.0 148.038971 8184.0 149.047226 2264174.0 160.039413 294489.0 163.062454 14207.0 164.070587 508643.0 175.026627 92304.0 176.034317 13206.0 177.042114 3752472.0 177.958206 7033.0 182.12851 6503.0 189.617264 6326.0 192.065491 2802544.0 193.037369 52198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125677 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125677 SCANS=23241 61.010979 14769.0 64.725731 2310.0 72.937447 4822.0 75.42128 2108.0 90.003853 2240.0 90.947601 2271.0 91.054337 9561.0 118.06498 39244.0 119.049118 41637.0 123.96463 4477.0 128.049408 2543.0 134.510101 2583.0 136.229324 2675.0 146.060013 1469341.0 147.063507 26531.0 150.950836 9392.0 168.961044 4050.0 192.065292 98752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125678 PEPMASS=192.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125678 SCANS=23242 51.812481 2217.0 54.837479 2328.0 61.011051 151566.0 61.625771 2599.0 62.018921 12848.0 63.026791 2594.0 70.958183 33095.0 71.929657 17470.0 72.086983 2263.0 72.93737 28386.0 79.021507 4694.0 88.968407 9885.0 90.947647 17438.0 91.054382 4299.0 104.30555 2637.0 105.917473 3270.0 117.917023 2970.0 118.06501 36021.0 119.049019 49000.0 120.940277 26926.0 128.049179 2457.0 129.987274 3078.0 135.92778 9744.0 136.186157 2443.0 138.950775 12866.0 146.059937 2736359.0 147.063675 14710.0 150.950897 158807.0 153.937958 5347.0 168.961502 70911.0 186.93602 4315.0 188.9151 3066.0 191.97821 3108.0 192.065186 181847.0 250.778229 2454.0 286.934631 2488.0 328.820099 2933.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125679 PEPMASS=190.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125679 SCANS=23243 55.323669 2438.0 59.686852 2000.0 66.747688 2096.0 66.751907 1879.0 82.226929 2067.0 87.421913 1987.0 92.385269 2782.0 94.029541 3206.0 101.952026 16783.0 102.922943 10645.0 106.029877 2333.0 118.030144 36430.0 118.66214 2229.0 131.037766 4403.0 132.04567 12595.0 133.029449 8837.0 134.024887 10224.0 143.251877 2144.0 144.04567 261994.0 145.053604 26730.0 145.941833 8902.0 146.025345 36065.0 146.061295 117526.0 148.040665 4648.0 160.040482 63954.0 162.020065 53366.0 166.605331 2204.0 181.654877 2494.0 185.109543 2201.0 190.014862 51106.0 190.051346 4386.0 209.872238 4025.0 210.538513 2556.0 211.708847 2593.0 293.888763 2182.0 376.907867 2125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125680 PEPMASS=190.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125680 SCANS=23244 55.905048 1934.0 62.00565 2051.0 66.162552 2398.0 67.032417 2001.0 92.394501 3079.0 99.926003 3339.0 101.951813 9045.0 102.923607 4180.0 102.948677 2378.0 112.249588 2017.0 118.029556 13564.0 130.642639 2033.0 132.046082 4640.0 143.865524 4413.0 144.04541 148552.0 145.053467 8204.0 145.899811 3687.0 145.941666 4838.0 146.024628 12341.0 146.061081 42365.0 146.937607 2233.0 156.641937 2210.0 159.86026 8601.0 160.040344 31304.0 162.019638 13581.0 190.015167 16757.0 194.125946 2123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125681 PEPMASS=191.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxyindole-3-acetic acid CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) INCHIAUX=DUUGKQCEGZLZNO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125681 SCANS=23245 51.960312 1857.0 55.934971 2164.0 56.965389 2651.0 57.156151 2210.0 72.937599 14220.0 90.903198 4008.0 90.947983 2912.0 104.304291 2776.0 105.963203 3321.0 113.963654 24398.0 122.968941 5109.0 128.951019 2929.0 131.974045 10550.0 135.06311 2652.0 141.95871 3657.0 145.467789 9531.0 146.059998 889434.0 148.97641 3276.0 149.941177 2733.0 149.955627 4311.0 156.976028 4034.0 158.96077 3854.0 159.969727 3729.0 163.059479 2318.0 191.057419 109892.0 200.692902 2549.0 340.887634 2359.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125682 PEPMASS=488.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C29H27N3O3/c1-19-11-12-20(2)25(15-19)30-27(33)18-32-26-10-6-5-9-23(26)24(16-28(32)34)29(35)31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=KCMNKDJEVZSQSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125682 SCANS=23246 53.587479 3293.0 60.9548 2894.0 63.949341 3078.0 92.381889 3005.0 96.829582 2903.0 104.29567 2672.0 139.865112 2758.0 202.613388 2891.0 211.600571 3028.0 355.482819 2791.0 357.120209 99396.0 357.170624 3874.0 378.317474 3242.0 395.974854 3133.0 470.18222 3977.0 488.194031 2784303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125683 PEPMASS=466.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C29H27N3O3/c1-19-11-12-20(2)25(15-19)30-27(33)18-32-26-10-6-5-9-23(26)24(16-28(32)34)29(35)31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=KCMNKDJEVZSQSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125683 SCANS=23247 61.198879 2861.0 68.378792 2731.0 69.183723 2475.0 70.428223 2687.0 74.934799 2990.0 82.39463 2877.0 86.256317 2774.0 91.054222 3104.0 105.069733 19386.0 111.316399 2519.0 115.054024 13290.0 117.057129 4461.0 117.069687 34071.0 128.049301 11631.0 130.065094 211434.0 132.080719 460083.0 133.052094 11813.0 142.064667 12084.0 144.080933 3270.0 146.060287 38079.0 146.09639 68360.0 156.044235 5555.0 158.059906 300917.0 160.075531 209311.0 160.090973 4886.0 169.075882 5830.0 176.854065 2620.0 186.054916 104530.0 199.049667 5911.0 209.783463 4063.0 232.112549 4221.0 244.111008 5674.0 246.127945 2891.0 259.12265 4567.0 271.122162 10063.0 273.138855 5349.0 289.134308 31150.0 305.127777 104004.0 317.127838 110543.0 345.122833 565641.0 358.155457 3911.0 466.213867 13059.0 480.684662 3217.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125684 PEPMASS=464.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,5-dimethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hyd roquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C)c(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C29H27N3O3/c1-19-11-12-20(2)25(15-19)30-27(33)18-32-26-10-6-5-9-23(26)24(16-28(32)34)29(35)31-14-13-21-7-3-4-8-22(21)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=KCMNKDJEVZSQSP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125684 SCANS=23248 61.987919 3179.0 70.903374 2522.0 73.958138 3071.0 80.119232 2492.0 81.895103 2721.0 85.185921 2689.0 104.290802 3170.0 116.050217 14669.0 118.100212 2906.0 120.081467 3294.0 120.474068 2857.0 128.051041 32466.0 130.066238 22772.0 132.04509 3413.0 142.066376 20796.0 144.045563 19432.0 157.053558 9840.0 158.026001 3424.0 158.061279 55113.0 168.045609 5463.0 172.040558 11633.0 172.862335 2830.0 184.040558 34398.0 186.056427 142922.0 241.507172 2623.0 258.352539 2875.0 267.527802 2935.0 269.108124 2880.0 275.12027 16912.0 299.121521 3731.0 303.114349 30743.0 305.130707 3089.0 315.115631 3758.0 317.13031 106075.0 319.110046 26797.0 343.108734 23388.0 354.371185 2651.0 464.198792 199649.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125685 PEPMASS=107.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxybenzyl alcohol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCc1cccc(O)c1 INCHI=InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 INCHIAUX=OKVJCVWFVRATSG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125685 SCANS=23249 50.015789 12499.0 51.023682 53517.0 53.002831 8143.0 53.039322 701540.0 54.5191 8145.0 55.018559 144369.0 58.888908 7560.0 61.134201 8729.0 77.039322 46171.0 79.054878 1431487.0 81.034157 80012.0 87.82283 7236.0 95.049637 497311.0 97.008469 10557.0 105.045273 146277.0 107.049599 4195729.0 114.662483 8148.0 146.718933 7486.0 156.12059 8856.0 176.769775 7477.0 212.074203 8470.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125686 PEPMASS=351.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-1-(2-methylphenyl)-1,3-dihydropy rimidine-2,4,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccccc1N1C(=O)N=C(O)C(=Cc2ccc3c(c2)OCO3)C1=O INCHI=InChI=1S/C19H14N2O5/c1-11-4-2-3-5-14(11)21-18(23)13(17(22)20-19(21)24)8-12-6-7-15-16(9-12)26-10-25-15/h2-9H,10H2,1H3,(H,20,22,24)/b13-8+ INCHIAUX=YBKMZHQHBYBMJF-MDWZMJQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125686 SCANS=23250 56.96521 2861.0 58.55233 2188.0 65.038948 15621.0 66.745903 2853.0 89.038872 39127.0 91.049118 2959.0 91.054459 47343.0 92.049377 11464.0 92.381119 3244.0 93.033638 6020.0 104.049179 5226.0 106.064842 14777.0 111.044022 16910.0 114.033737 19715.0 116.049538 24538.0 117.033546 39764.0 118.064919 16291.0 118.663597 3650.0 123.044022 16252.0 130.029114 9922.0 130.06488 13458.0 132.044128 11254.0 133.02861 30246.0 134.060104 57703.0 135.044067 35335.0 142.028702 30485.0 144.044708 48039.0 145.028488 52719.0 147.0439 16346.0 148.039429 4042.0 149.023575 10447.0 149.046646 3856.0 150.054871 11812.0 151.038956 28138.0 152.48436 2619.0 158.023499 18394.0 158.059845 5511.0 159.031525 20960.0 160.039688 19794.0 161.023254 31521.0 163.0392 28922.0 170.023605 70484.0 172.039215 65781.0 175.022385 4738.0 175.039139 124199.0 175.056168 6145.0 176.034286 178890.0 186.018753 18534.0 188.03389 35659.0 189.017288 21648.0 190.049301 12299.0 194.09642 11281.0 200.034409 28049.0 204.081741 24433.0 206.096786 11346.0 207.028244 19704.0 211.051407 5959.0 218.044983 40758.0 219.029739 23465.0 222.091736 24665.0 226.038345 5400.0 232.075485 37322.0 234.091751 19236.0 240.101547 14097.0 244.024185 60805.0 248.071548 3365.0 250.086105 86069.0 260.070282 5589.0 262.08606 18667.0 278.081604 29467.0 290.081299 22335.0 302.069855 3460.0 308.091125 90914.0 351.097351 615776.0 370.425293 2862.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125687 PEPMASS=368.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cefaclor CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(C(O)=NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1 INCHI=InChI=1S/C15H14ClN3O4S/c16-8-6-24-14-10(13(21)19(14)11(8)15(22)23)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9-10,14H,6,17H2,(H,18,20)(H,22,23)/t9-,10-,14-/m1/s1 INCHIAUX=QYIYFLOTGYLRGG-GPCCPHFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125687 SCANS=23251 50.203159 2226.0 50.386219 2085.0 74.006279 2707.0 79.054512 61182.0 91.054413 102902.0 92.353027 3291.0 104.293327 2545.0 106.06517 484549.0 114.00106 2708.0 117.057167 9321.0 118.041199 13665.0 118.065132 221617.0 119.049423 21452.0 125.017464 2602.0 130.065491 15836.0 131.967102 39818.0 145.075867 20294.0 145.982635 17019.0 146.060272 80264.0 146.713181 2384.0 155.061661 2761.0 156.068085 4701.0 157.076065 148779.0 158.978928 2961.0 173.071152 10697.0 174.055069 276768.0 177.047958 24328.0 177.972366 12865.0 180.838928 2459.0 191.081055 3981.0 204.984711 2929.0 205.043015 3237.0 245.609482 2880.0 292.090515 2386.0 295.030365 3831.0 307.029602 29114.0 323.024292 27971.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125688 PEPMASS=420.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-5-methoxy-3-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2- d]pyrazole-5-carbonitrile CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C21H17N5O5/c1-11-17-18(12-8-15(26(28)29)19(27)16(9-12)30-2)14(10-22)20(23)31-21(17)25(24-11)13-6-4-3-5-7-13/h3-9,18,27H,23H2,1-2H3 INCHIAUX=BLRIMLPHWMZFCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125688 SCANS=23252 53.039082 21277.0 56.84798 2288.0 65.038834 6587.0 66.746399 3418.0 79.736443 2457.0 87.759407 2660.0 91.04129 3421.0 92.049423 16243.0 92.383713 3256.0 93.033051 3304.0 93.057266 33829.0 94.06498 4676.0 95.049004 7238.0 104.048958 24686.0 106.065239 9389.0 109.052696 2838.0 114.034142 4062.0 116.049141 6097.0 117.057198 5116.0 118.064774 41585.0 118.440567 3088.0 119.036324 12554.0 120.044006 14499.0 128.049408 6677.0 130.052948 5663.0 130.064499 11040.0 131.059738 5533.0 132.044113 14927.0 133.075851 10591.0 134.060242 3338.0 141.044434 7054.0 142.052704 5606.0 143.059769 5306.0 144.04393 5425.0 145.039612 4220.0 145.076294 3628.0 146.059784 6112.0 148.038925 5563.0 150.054703 3757.0 155.059555 4306.0 156.044189 19732.0 158.046722 3332.0 158.059601 12202.0 159.054871 13138.0 160.039032 21447.0 162.054916 3947.0 167.072662 4945.0 169.039505 34736.0 171.055008 21797.0 172.03891 4893.0 173.059296 4748.0 174.041367 6394.0 174.055817 5064.0 175.074188 6311.0 179.059189 5424.0 180.080673 6514.0 184.038803 12911.0 185.034714 4042.0 185.070633 69391.0 186.053772 44125.0 187.06427 4451.0 188.070038 4955.0 192.066711 3990.0 193.075806 17201.0 194.083038 13315.0 197.034225 16145.0 199.049759 19497.0 200.058105 3607.0 200.081268 6431.0 201.065475 12046.0 204.065109 17977.0 206.081802 4778.0 207.092545 5114.0 214.048904 46495.0 215.042725 11292.0 216.029297 5155.0 216.05069 4159.0 217.05928 6564.0 219.091446 5777.0 220.087372 5098.0 221.070282 17832.0 221.108154 5829.0 222.055481 3959.0 222.077957 12683.0 223.085831 5081.0 224.070419 4675.0 225.102005 3954.0 226.071594 4323.0 227.044281 11480.0 228.05278 18377.0 230.044357 16758.0 231.039459 4047.0 232.047501 5197.0 232.079147 3914.0 234.102295 4784.0 235.087418 30552.0 236.06926 22847.0 237.102921 9825.0 239.081116 3389.0 241.097672 3112.0 244.047073 33298.0 245.054031 5300.0 246.065628 6428.0 247.085419 14040.0 248.042114 16724.0 248.081833 6898.0 249.047699 5797.0 249.068832 3622.0 249.101639 25806.0 250.071548 9362.0 251.089325 13171.0 253.096375 28545.0 260.073151 5204.0 261.049194 4266.0 261.1008 5051.0 262.096527 76658.0 263.080414 55859.0 263.106232 21441.0 264.088379 11415.0 265.09549 13807.0 266.080902 5139.0 267.076202 3961.0 274.097839 6940.0 275.080078 42205.0 276.075684 75985.0 277.096588 53793.0 278.104065 12563.0 279.112305 16606.0 290.091766 145494.0 291.075958 16606.0 291.106171 5359.0 292.08075 20969.0 292.113342 38228.0 293.078491 29460.0 303.076569 4585.0 304.070801 4617.0 305.090271 15992.0 306.09845 12917.0 307.10614 49178.0 308.108032 6173.0 309.083984 4761.0 319.092773 4430.0 320.102814 44243.0 321.085754 12012.0 323.1008 22489.0 337.104462 144647.0 338.088379 3723.0 354.0578 7517.0 354.10733 240191.0 420.128876 1268483.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125689 PEPMASS=418.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-amino-4-(4-hydroxy-5-methoxy-3-nitrophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2- d]pyrazole-5-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc([N+](=O)[O-])c1O INCHI=InChI=1S/C21H17N5O5/c1-11-17-18(12-8-15(26(28)29)19(27)16(9-12)30-2)14(10-22)20(23)31-21(17)25(24-11)13-6-4-3-5-7-13/h3-9,18,27H,23H2,1-2H3 INCHIAUX=BLRIMLPHWMZFCV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125689 SCANS=23253 57.466492 2312.0 65.014221 16901.0 82.417084 3571.0 92.400681 2939.0 97.252838 2537.0 158.004349 2272.0 204.019958 2733.0 247.087296 2843.0 249.077301 2874.0 291.078308 13752.0 328.107483 9921.0 337.070557 4833.0 338.077972 9898.0 352.093994 50392.0 418.116364 29568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125690 PEPMASS=413.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-epi-Sclerotiorin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1 INCHI=InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21-/m0/s1 INCHIAUX=SWJLTKXURNHVHE-SGAXEVNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125690 SCANS=23254 63.01403 2303.0 63.544868 2331.0 67.054512 4437.0 73.9524 3287.0 92.374771 2969.0 94.2966 2674.0 158.121902 2993.0 163.038467 15104.0 169.10202 2516.0 181.004562 12599.0 191.032898 4169.0 208.906738 11847.0 252.628418 2802.0 259.05365 3525.0 303.112579 4643.0 313.142334 13031.0 353.090881 10835.0 355.153687 5876.0 413.111511 985955.0 431.119965 12321.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125691 PEPMASS=391.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-epi-Sclerotiorin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1 INCHI=InChI=1S/C21H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-26-15)19(24)21(5,27-14(4)23)20(25)18(16)22/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,21-/m0/s1 INCHIAUX=SWJLTKXURNHVHE-SGAXEVNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125691 SCANS=23255 55.018219 2967.0 55.054379 13897.0 57.069969 5870.0 64.601387 2968.0 65.038567 3165.0 67.054527 152546.0 69.070122 13216.0 78.890388 2716.0 79.054153 14454.0 81.070023 42429.0 83.085571 6592.0 91.054092 15723.0 93.069633 17776.0 95.085182 5389.0 102.994102 14026.0 105.069847 20539.0 106.508781 2843.0 107.085228 45915.0 109.092812 4213.0 109.101013 85004.0 115.053726 12819.0 118.041161 5925.0 119.085419 23468.0 121.1008 12469.0 122.10894 4834.0 123.116608 3634.0 125.014839 13385.0 128.061737 4736.0 129.069641 4389.0 131.085495 4416.0 133.064362 3987.0 133.100784 17029.0 134.108505 3227.0 135.116211 18389.0 141.01001 2785.0 141.06958 14435.0 142.077393 6640.0 143.084824 6521.0 146.035889 54325.0 149.022858 21421.0 152.061951 3104.0 153.00972 5295.0 153.069656 13001.0 154.077347 6865.0 155.025711 7250.0 155.085007 36432.0 156.092941 15110.0 164.878113 2947.0 165.069382 15789.0 166.077011 10957.0 166.989029 5766.0 167.084961 20067.0 168.092285 5112.0 169.063904 23897.0 169.100433 5140.0 170.07254 6186.0 173.022614 6140.0 173.056534 3619.0 173.09523 3602.0 177.045761 6544.0 179.024734 6170.0 179.084518 13283.0 180.093002 4295.0 181.004684 350648.0 181.100052 5036.0 182.072601 3187.0 182.108521 6310.0 183.020416 11127.0 183.080063 38216.0 183.116531 14255.0 183.991974 13136.0 184.088425 30257.0 185.095551 14518.0 191.03154 13735.0 191.062683 6157.0 192.091888 4348.0 193.100647 19994.0 194.013504 5333.0 194.107162 4803.0 195.019745 7162.0 195.079941 36300.0 195.116318 3089.0 196.08754 17944.0 197.000137 22757.0 197.058853 35192.0 197.095245 16466.0 197.1315 4597.0 198.066925 15460.0 198.104172 3364.0 199.014664 25430.0 199.075348 12347.0 201.046829 3484.0 201.089493 3200.0 203.062347 16905.0 205.041626 24907.0 206.109512 4785.0 207.02037 86802.0 207.116821 17879.0 208.97818 5035.0 208.999496 102442.0 209.096085 7288.0 210.008118 5657.0 210.103439 15592.0 211.075119 40245.0 211.111053 34162.0 212.082626 29495.0 213.090469 11360.0 215.025192 5058.0 215.066162 3738.0 217.043594 4480.0 219.020355 6062.0 219.056229 19063.0 221.035858 15033.0 221.094803 5997.0 221.131241 5586.0 222.141434 3255.0 223.074661 5797.0 224.021622 3612.0 224.082443 6025.0 224.11937 5239.0 225.0914 6158.0 225.126846 15102.0 227.067841 3670.0 229.041748 16780.0 229.079712 5056.0 231.01976 6869.0 231.05661 24748.0 232.027634 17144.0 233.036041 29467.0 233.072556 3697.0 234.04364 12087.0 235.014725 35615.0 235.110504 3809.0 238.096771 5599.0 239.06868 3696.0 239.10585 14980.0 239.142578 19767.0 241.039459 3231.0 241.084503 12504.0 243.056473 4023.0 244.02858 5292.0 245.034485 13206.0 245.068665 2741.0 247.051041 55785.0 249.02948 20544.0 253.122208 5606.0 257.07785 3621.0 259.0513 260841.0 262.038177 24210.0 267.136139 6040.0 269.0802 11911.0 271.132812 12712.0 273.0672 20802.0 274.073059 5683.0 275.046875 28772.0 275.120026 12177.0 277.061951 74546.0 285.107086 3711.0 287.046326 26355.0 289.177094 3559.0 289.218048 3081.0 291.077454 11409.0 303.113708 785368.0 306.100922 53871.0 307.107269 10292.0 313.142426 11901.0 326.888641 2851.0 331.108551 78082.0 349.119019 656298.0 391.12973 224625.0 391.2258 9410.0 392.86676 3261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125692 PEPMASS=242.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Deazauridine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2 INCHIAUX=CBOKZNLSFMZJJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125692 SCANS=23256 59.013409 15697.0 65.998207 29140.0 66.034683 232616.0 67.018692 46503.0 68.013847 28207.0 68.998062 62160.0 69.034431 2784.0 71.01371 17088.0 72.992897 3811.0 73.956543 2962.0 78.034523 3467.0 80.050522 314670.0 81.02195 3545.0 82.029663 44628.0 83.01387 5631.0 86.02475 11185.0 90.034851 28763.0 92.379662 2993.0 94.029663 31727.0 95.013832 19670.0 96.045464 19250.0 99.009041 6109.0 101.02446 15837.0 101.957977 3788.0 104.295181 2979.0 108.045418 20211.0 109.017097 18848.0 110.024872 4796485.0 112.040283 11165.0 120.0457 24854.0 122.024986 17365.0 124.040466 706225.0 125.024193 3143.0 132.045761 21914.0 134.024948 128744.0 134.062057 3254.0 136.040726 13735.0 146.02507 3922.0 147.032715 15529.0 148.040649 54553.0 152.0354 287106.0 157.983246 2873.0 162.020523 4233.0 164.03537 4040.0 166.050842 5454.0 176.035294 102607.0 178.05072 6882.0 182.046997 5219.0 185.406891 3395.0 194.045868 24340.0 205.258255 4165.0 206.046661 22584.0 224.056625 50039.0 242.067322 2143311.0 248.029404 2981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125693 PEPMASS=266.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Deazauridine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2 INCHIAUX=CBOKZNLSFMZJJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125693 SCANS=23257 64.493103 2313.0 65.055679 2032.0 66.232147 2103.0 67.825813 2450.0 73.954079 2135.0 79.021172 3745.0 104.141296 2224.0 104.289543 2172.0 128.460312 2158.0 134.020737 11121.0 136.214249 2642.0 151.386383 1983.0 160.951019 10790.0 172.653671 2264.0 215.21875 2198.0 241.810089 2680.0 266.063019 768089.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125694 PEPMASS=244.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Deazauridine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C10H13NO6/c12-4-6-8(15)9(16)10(17-6)11-2-1-5(13)3-7(11)14/h1-3,6,8-10,12-13,15-16H,4H2 INCHIAUX=CBOKZNLSFMZJJA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125694 SCANS=23258 55.018291 24130.0 57.03389 47478.0 59.049492 3797.0 61.010872 5383.0 61.028782 11713.0 69.033707 31442.0 71.012993 14984.0 73.02858 24816.0 78.347107 2412.0 79.021423 11736.0 82.396523 2411.0 84.95977 43895.0 85.028473 29155.0 85.963226 9152.0 87.044434 4507.0 87.955627 12827.0 92.375214 3457.0 97.028313 4342.0 102.970139 4368.0 102.98436 2360.0 103.038597 2591.0 111.117073 2166.0 112.039131 2261906.0 115.038467 11927.0 118.647621 2425.0 127.589302 2349.0 130.000626 2818.0 130.077942 2392.0 132.92421 16308.0 133.04924 24616.0 150.934647 3839.0 165.958405 10349.0 180.983902 9337.0 181.986877 9915.0 182.979828 4337.0 183.966431 21677.0 183.983231 10930.0 238.496078 2565.0 244.080246 24701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125695 PEPMASS=466.213 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-ethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-2-20-9-5-7-13-25(20)30-27(33)19-32-26-14-8-6-12-23(26)24(17-28(32)34)29(35)31-16-15-21-10-3-4-11-22(21)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=GSAQMCFIOIUNEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125695 SCANS=23259 51.792648 2370.0 60.526932 2636.0 74.511757 2708.0 86.631409 2912.0 92.360161 3942.0 93.131058 2834.0 105.069656 12270.0 115.054291 6268.0 117.056923 2831.0 117.069847 27595.0 119.085533 2955.0 127.342781 2642.0 128.049423 13765.0 129.069473 3829.0 130.053513 3059.0 130.065125 200632.0 132.08075 286385.0 133.052109 14425.0 140.262985 3076.0 142.064758 13790.0 146.059814 26603.0 146.09642 60139.0 156.044449 6635.0 158.060028 249920.0 160.075653 218254.0 161.047073 4130.0 169.076019 4977.0 186.054764 82043.0 199.049759 5339.0 256.098877 4273.0 261.137878 3473.0 271.12439 4385.0 273.139008 6647.0 287.117859 3301.0 289.133087 25613.0 305.127899 100778.0 317.127686 100929.0 317.167053 5040.0 345.122833 533426.0 358.152924 5501.0 452.218994 2737.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125696 PEPMASS=488.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-ethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-2-20-9-5-7-13-25(20)30-27(33)19-32-26-14-8-6-12-23(26)24(17-28(32)34)29(35)31-16-15-21-10-3-4-11-22(21)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=GSAQMCFIOIUNEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125696 SCANS=23260 73.944328 2976.0 82.38781 3535.0 87.859947 2860.0 92.365097 4304.0 111.391144 2924.0 122.326462 3105.0 185.378403 3931.0 224.764999 2930.0 237.806992 2439.0 254.829163 3273.0 357.120422 115453.0 424.181854 2892.0 470.181824 3868.0 488.194153 2639153.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125697 PEPMASS=464.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2-ethylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqui nolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccccc1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O3/c1-2-20-9-5-7-13-25(20)30-27(33)19-32-26-14-8-6-12-23(26)24(17-28(32)34)29(35)31-16-15-21-10-3-4-11-22(21)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=GSAQMCFIOIUNEM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125697 SCANS=23261 58.241131 2245.0 61.987999 3371.0 62.828461 2575.0 67.073647 2209.0 92.377823 3234.0 101.354263 2627.0 115.055054 3109.0 116.050438 24862.0 119.703209 2442.0 120.081329 2870.0 128.050446 62422.0 130.065857 33762.0 139.360977 2496.0 142.065964 29730.0 144.045425 40172.0 146.061295 5700.0 156.045486 10470.0 157.053116 14760.0 158.06102 101614.0 168.045334 18133.0 172.04071 21564.0 174.055511 5948.0 184.040283 57293.0 186.055878 93006.0 191.945312 2915.0 269.108856 3524.0 275.119019 12085.0 303.113831 32438.0 315.115112 5174.0 317.129364 53229.0 319.110199 13848.0 343.1073 15072.0 414.586456 3090.0 464.197998 155340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125698 PEPMASS=466.177 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroq uinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H25N3O4/c1-35-22-10-6-9-21(15-22)29-26(32)18-31-25-12-5-4-11-23(25)24(16-27(31)33)28(34)30-14-13-19-7-2-3-8-20(19)17-30/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,32) INCHIAUX=IFJOEEYQNQPPHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125698 SCANS=23262 55.131039 2633.0 61.82122 2529.0 63.595879 2589.0 88.224792 2992.0 92.378937 3171.0 104.290367 3887.0 107.03759 37394.0 115.055351 10006.0 116.050591 62890.0 122.061333 42122.0 128.050613 141217.0 130.066208 74686.0 131.037308 3649.0 132.045303 13914.0 142.06633 73557.0 144.045425 102447.0 146.061157 23922.0 156.045685 36371.0 157.053772 39948.0 158.024551 3789.0 158.061188 205244.0 167.062042 6000.0 168.045547 44292.0 172.040237 43278.0 174.056641 12419.0 176.035858 11356.0 183.035507 3925.0 184.040482 146877.0 185.400223 3086.0 186.056168 306292.0 200.071655 3687.0 207.980347 6276.0 212.034866 11630.0 262.643463 2853.0 269.108704 15865.0 271.124298 13388.0 275.120148 32221.0 285.101807 3940.0 287.119598 5859.0 289.134216 6173.0 291.113312 2962.0 299.118011 11470.0 301.0979 4251.0 303.114227 109939.0 315.112488 12780.0 317.129578 180344.0 319.108398 46517.0 343.108765 100201.0 426.138062 2786.0 466.177399 550924.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125699 PEPMASS=490.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroq uinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H25N3O4/c1-35-22-10-6-9-21(15-22)29-26(32)18-31-25-12-5-4-11-23(25)24(16-27(31)33)28(34)30-14-13-19-7-2-3-8-20(19)17-30/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,32) INCHIAUX=IFJOEEYQNQPPHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125699 SCANS=23263 66.736717 3654.0 66.740593 2821.0 71.91011 2764.0 78.727791 2627.0 83.957573 2778.0 103.735237 2464.0 106.285309 2531.0 124.526207 2894.0 283.983368 2873.0 359.099823 94984.0 367.110382 3118.0 472.161652 14992.0 490.173126 2239275.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125700 PEPMASS=512.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroq uinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H25N3O4/c1-35-22-10-6-9-21(15-22)29-26(32)18-31-25-12-5-4-11-23(25)24(16-27(31)33)28(34)30-14-13-19-7-2-3-8-20(19)17-30/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,32) INCHIAUX=IFJOEEYQNQPPHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125700 SCANS=23264 60.39386 3025.0 61.212509 2648.0 73.703789 2303.0 85.398529 2430.0 104.294403 3214.0 110.347191 3125.0 128.05069 4293.0 133.976242 2968.0 142.067581 3791.0 144.045197 4782.0 158.061325 17264.0 184.040176 3890.0 186.056229 9144.0 303.115173 3320.0 317.128876 2549.0 332.051849 2874.0 333.909393 2759.0 353.788879 3369.0 356.825989 2825.0 466.177582 61082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125701 PEPMASS=468.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(3-methoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroq uinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N=C(O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1 INCHI=InChI=1S/C28H25N3O4/c1-35-22-10-6-9-21(15-22)29-26(32)18-31-25-12-5-4-11-23(25)24(16-27(31)33)28(34)30-14-13-19-7-2-3-8-20(19)17-30/h2-12,15-16H,13-14,17-18H2,1H3,(H,29,32) INCHIAUX=IFJOEEYQNQPPHO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125701 SCANS=23265 71.486237 2629.0 76.34388 2824.0 82.393082 2796.0 91.05423 2840.0 105.069992 18117.0 112.811028 2640.0 115.054001 9304.0 116.218536 3008.0 117.057121 5626.0 117.069794 27411.0 128.049255 6522.0 130.053574 3540.0 130.065063 174304.0 132.080734 486561.0 133.051941 11421.0 140.3564 2553.0 142.064987 12052.0 146.059952 43702.0 146.096176 52164.0 156.043823 4812.0 158.060028 243430.0 160.075623 166290.0 169.075897 3700.0 186.05484 84397.0 199.05011 4586.0 271.122772 4277.0 273.137848 6656.0 287.117981 3727.0 289.13324 22561.0 305.127869 88406.0 317.127655 99234.0 345.122925 449700.0 358.153412 3461.0 468.185669 5866.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125702 PEPMASS=329.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(4-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2cc(OC)c(OC)cc2OC)cc1 INCHI=InChI=1S/C19H20O5/c1-21-15-8-5-13(6-9-15)16(20)10-7-14-11-18(23-3)19(24-4)12-17(14)22-2/h5-12H,1-4H3/b10-7+ INCHIAUX=XWQOUAAFTLPOSW-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125702 SCANS=23266 50.01585 3267.0 51.023491 16198.0 52.679482 2913.0 53.036201 5441.0 53.039089 167839.0 55.018318 5068.0 60.222229 2756.0 64.496101 2477.0 67.301949 2853.0 68.997643 3289.0 77.038963 13980.0 79.054527 151162.0 81.033783 18277.0 91.054527 6116.0 92.025757 50269.0 95.042763 3324.0 95.04921 91071.0 98.984222 214713.0 105.033363 27941.0 105.044746 21314.0 107.049301 40461.0 120.02066 12592.0 121.064629 29322.0 121.119713 2728.0 130.041458 3391.0 131.049042 12925.0 133.064972 3679.0 134.23291 3436.0 135.044037 3707561.0 138.031189 18021.0 145.065277 8972.0 146.036179 16535.0 147.043777 15245.0 148.051941 3387.0 149.023758 5188.0 149.059341 4349.0 160.052185 3307.0 161.059708 80016.0 162.066895 6985.0 163.038849 18293.0 163.07486 4718.0 169.085678 3326.0 171.725998 2843.0 174.991486 23515.0 175.039017 4949.0 176.046478 5222.0 176.98941 5697.0 178.062454 14667.0 179.068573 3146.0 181.08519 6752.0 190.061447 21207.0 191.033661 22680.0 193.08551 15699.0 195.064529 6876.0 206.0569 24223.0 207.080215 5667.0 221.059265 5392.0 221.080399 106185.0 225.090958 4232.0 235.075302 6899.0 237.090561 6744.0 238.061569 10824.0 249.090668 5458.0 252.115601 3765.0 253.085419 18001.0 265.085175 15058.0 272.783264 2881.0 279.101746 3393.0 280.109283 18052.0 281.079926 7126.0 283.097137 4158.0 283.130249 5457.0 287.126801 20983.0 296.105469 3829.0 297.112366 3171.0 299.090851 11909.0 311.127075 460227.0 314.113983 12372.0 329.137665 795259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125703 PEPMASS=351.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(4-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2cc(OC)c(OC)cc2OC)cc1 INCHI=InChI=1S/C19H20O5/c1-21-15-8-5-13(6-9-15)16(20)10-7-14-11-18(23-3)19(24-4)12-17(14)22-2/h5-12H,1-4H3/b10-7+ INCHIAUX=XWQOUAAFTLPOSW-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125703 SCANS=23267 66.735641 3156.0 67.672272 2358.0 82.388832 3067.0 90.007683 2208.0 90.976913 3521.0 98.446404 2380.0 117.433273 2410.0 157.954559 3030.0 165.05426 3405.0 296.068085 4068.0 311.088928 9100.0 336.092987 2620.0 351.120178 352541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125704 PEPMASS=195.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Hexylresorcinol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCc1ccc(O)cc1O INCHI=InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3 INCHIAUX=WFJIVOKAWHGMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125704 SCANS=23268 53.002609 14828.0 55.164841 2135.0 56.965221 3415.0 57.070301 103551.0 65.038963 3919.0 67.054512 2149.0 71.940132 2875.0 71.952232 16437.0 73.960197 3420.0 78.123894 2325.0 84.95993 9296.0 85.101311 96307.0 93.606796 2392.0 95.049057 16567.0 104.294563 3047.0 111.0439 272837.0 123.0439 14711.0 124.047394 20267.0 138.065445 3305.0 147.315628 2309.0 149.059906 3287.0 149.13179 2466.0 166.306549 2153.0 167.070511 10603.0 195.13765 225515.0 209.382675 2313.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125705 PEPMASS=193.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Hexylresorcinol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCc1ccc(O)cc1O INCHI=InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3 INCHIAUX=WFJIVOKAWHGMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125705 SCANS=23269 55.056702 1873.0 61.659142 1875.0 68.784752 2117.0 80.929939 2408.0 83.703033 1917.0 89.925377 9613.0 90.93338 32581.0 92.403381 2890.0 96.762459 2367.0 101.791107 1891.0 108.021217 7268.0 109.029533 2434.0 121.029633 20670.0 122.036667 11562.0 126.780991 2045.0 128.99675 2686.0 129.276123 2351.0 149.13356 15909.0 151.11293 19897.0 192.989273 27504.0 193.123245 423983.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125706 PEPMASS=194.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Hexylresorcinol CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCc1ccc(O)cc1O INCHI=InChI=1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3 INCHIAUX=WFJIVOKAWHGMBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125706 SCANS=23270 56.96529 3315.0 62.430611 2152.0 67.054489 2855.0 79.511253 1877.0 80.153847 1823.0 92.387039 2529.0 95.04911 10981.0 104.293472 2799.0 105.033363 54275.0 110.016006 2066.0 118.66848 2291.0 123.043831 601843.0 123.411926 2627.0 124.047234 2622.0 125.023903 2357.0 135.044708 3004.0 165.366119 2052.0 185.419083 2935.0 194.13028 9516.0 194.153214 3389.0 287.911926 2484.0 340.017303 2882.0 397.133484 2054.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125707 PEPMASS=369.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEMBL1873725 CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 INCHI=InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15?/m0/s1 INCHIAUX=RJWJHRPNHPHBRN-KNZMTWEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125707 SCANS=23271 55.321991 2722.0 57.756618 2838.0 62.54641 2415.0 63.718201 2518.0 66.308746 2929.0 66.969543 3330.0 73.955269 2548.0 82.398659 3146.0 90.862267 2780.0 92.38063 2852.0 128.369476 2324.0 136.210907 3087.0 140.952362 2394.0 146.890442 2603.0 151.676331 2430.0 162.301025 2752.0 185.041321 3300.0 203.052444 43869.0 213.173141 3066.0 277.696838 2949.0 369.115051 3224095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125708 PEPMASS=391.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1873725 CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 INCHI=InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15?/m0/s1 INCHIAUX=RJWJHRPNHPHBRN-KNZMTWEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125708 SCANS=23272 59.01329 2770.0 71.013618 4657.0 81.034264 3089.0 89.024292 5597.0 99.044777 4679.0 104.306236 3078.0 118.680779 2302.0 121.029213 9649.0 122.1987 2392.0 135.045074 2751.0 137.059982 4989.0 139.039673 15201.0 165.056 20074.0 183.066116 86383.0 208.936203 8246.0 264.187988 2540.0 345.116943 3578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125709 PEPMASS=381.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1873725 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 INCHI=InChI=1S/C15H22O9/c16-4-6-3-8(18)7-1-2-22-14(10(6)7)24-15-13(21)12(20)11(19)9(5-17)23-15/h1-3,7-21H,4-5H2/t7-,8+,9+,10+,11+,12-,13+,14-,15?/m0/s1 INCHIAUX=RJWJHRPNHPHBRN-KNZMTWEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125709 SCANS=23273 58.018761 2072.0 62.981739 2146.0 66.752403 2699.0 66.809143 2133.0 67.003471 2134.0 104.30056 2577.0 111.711166 2439.0 136.228989 2416.0 137.1091 2208.0 158.000336 2340.0 191.721939 2236.0 253.750275 2267.0 333.103973 2563.0 418.94989 3012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125710 PEPMASS=502.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(methylethyl)phenyl]-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl) hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C30H29N3O3/c1-20(2)21-11-13-24(14-12-21)31-28(34)19-33-27-10-6-5-9-25(27)26(17-29(33)35)30(36)32-16-15-22-7-3-4-8-23(22)18-32/h3-14,17,20H,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=CNYRVOURKYIGPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125710 SCANS=23274 61.986671 2809.0 72.421432 2679.0 75.883812 3058.0 81.511574 2695.0 92.363029 4070.0 104.269127 3933.0 118.359177 2747.0 181.624619 3145.0 195.194565 3350.0 309.739197 3335.0 371.135742 67981.0 484.195862 6197.0 502.209381 2473406.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125711 PEPMASS=480.228 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(methylethyl)phenyl]-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl) hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C30H29N3O3/c1-20(2)21-11-13-24(14-12-21)31-28(34)19-33-27-10-6-5-9-25(27)26(17-29(33)35)30(36)32-16-15-22-7-3-4-8-23(22)18-32/h3-14,17,20H,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=CNYRVOURKYIGPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125711 SCANS=23275 63.90921 2649.0 99.480751 3015.0 105.069847 14902.0 107.845833 2471.0 115.054169 4171.0 117.056572 3617.0 117.069809 26634.0 118.641449 3271.0 128.04924 5947.0 128.774109 2821.0 129.069794 4521.0 130.065063 171572.0 132.080719 266491.0 133.052307 5397.0 142.064941 3562.0 146.060135 33516.0 146.096344 60160.0 156.044769 4090.0 158.059952 233125.0 160.075607 183331.0 163.855896 2679.0 186.054733 84522.0 199.050385 6402.0 210.022659 4598.0 212.056824 3226.0 219.528336 2982.0 232.110764 2735.0 244.112595 3682.0 256.100067 3672.0 259.122467 4334.0 261.138367 5266.0 271.121216 3822.0 273.138062 5738.0 287.118469 4680.0 289.132202 24621.0 305.127655 87529.0 317.127747 85865.0 343.108246 13100.0 345.122803 453639.0 480.227722 4501.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125712 PEPMASS=478.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(methylethyl)phenyl]-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl) hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C30H29N3O3/c1-20(2)21-11-13-24(14-12-21)31-28(34)19-33-27-10-6-5-9-25(27)26(17-29(33)35)30(36)32-16-15-22-7-3-4-8-23(22)18-32/h3-14,17,20H,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=CNYRVOURKYIGPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125712 SCANS=23276 53.282261 2726.0 56.212471 2455.0 57.318779 2676.0 58.98299 2333.0 59.6847 2979.0 60.281319 2579.0 68.010033 2534.0 73.880569 2610.0 73.950951 3566.0 74.10498 2680.0 76.346542 2709.0 82.394821 3629.0 88.318512 2679.0 104.278809 2952.0 104.286217 3654.0 115.05545 2880.0 116.05072 35539.0 128.040451 5053.0 128.050583 91732.0 130.066086 42171.0 134.09697 19248.0 136.210037 2941.0 138.265732 2804.0 140.049683 3501.0 142.066208 41405.0 142.48259 2714.0 144.045364 67203.0 146.060608 5055.0 156.045441 19446.0 157.053574 23736.0 158.061005 139967.0 167.06218 3753.0 168.045517 27457.0 172.040512 29174.0 176.03392 4124.0 184.040283 85839.0 184.519455 2854.0 186.055908 158365.0 210.877167 2716.0 210.896439 2881.0 269.108337 11095.0 271.124542 4662.0 275.117798 18374.0 292.718323 3343.0 299.118896 4307.0 301.101898 2867.0 303.113678 72037.0 315.112915 6443.0 317.128937 89724.0 319.108093 23938.0 343.107788 53722.0 393.980499 4485.0 396.250366 2785.0 399.540588 2684.0 478.213379 327069.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125713 PEPMASS=524.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(methylethyl)phenyl]-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl) hydroquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)c1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C30H29N3O3/c1-20(2)21-11-13-24(14-12-21)31-28(34)19-33-27-10-6-5-9-25(27)26(17-29(33)35)30(36)32-16-15-22-7-3-4-8-23(22)18-32/h3-14,17,20H,15-16,18-19H2,1-2H3,(H,31,34) INCHIAUX=CNYRVOURKYIGPI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125713 SCANS=23277 64.561081 2802.0 67.37439 2504.0 82.398659 3644.0 92.378807 2406.0 116.050667 2859.0 128.050552 4523.0 158.061478 12667.0 171.458923 2714.0 184.041168 3619.0 186.056427 10834.0 187.443085 2781.0 303.117401 7716.0 373.81662 2654.0 478.212982 66495.0 488.986694 2975.0 503.825378 2736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125714 PEPMASS=365.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(acetyloxymethyl)-7-(butanoylamino)-6-oxo-2H,7H,7aH-azetidino[2,1-b]1,3-thia zine-4-carboxylic acid CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(O)=NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12 INCHI=InChI=1S/C14H18N2O6S/c1-3-4-9(18)15-10-12(19)16-11(14(20)21)8(5-22-7(2)17)6-23-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21) INCHIAUX=DJLOKMQBWZXCBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125714 SCANS=23278 56.150341 2093.0 60.571758 2256.0 75.094116 2994.0 82.408974 2920.0 90.031837 16566.0 90.089272 2617.0 92.390968 2578.0 108.068153 4957.0 124.022057 2574.0 133.073563 11537.0 141.047958 4624.0 150.052582 53075.0 157.999359 2397.0 177.993774 36917.0 179.002548 22643.0 192.008926 67577.0 194.025009 44156.0 209.711182 9621.0 217.076797 14925.0 235.014359 4684.0 261.066803 200067.0 279.077972 5232.0 297.342651 2326.0 305.056549 209052.0 365.077881 76349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125715 PEPMASS=341.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(acetyloxymethyl)-7-(butanoylamino)-6-oxo-2H,7H,7aH-azetidino[2,1-b]1,3-thia zine-4-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(O)=NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12 INCHI=InChI=1S/C14H18N2O6S/c1-3-4-9(18)15-10-12(19)16-11(14(20)21)8(5-22-7(2)17)6-23-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21) INCHIAUX=DJLOKMQBWZXCBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125715 SCANS=23279 59.01342 71285.0 74.006798 5518.0 84.094353 2534.0 86.060913 4677.0 90.03492 2263.0 98.006844 4551.0 98.061127 17966.0 105.045303 2408.0 110.006729 2807.0 116.254097 2311.0 118.671677 2836.0 120.78743 2390.0 124.022926 4203.0 126.039162 4926.0 126.056023 188826.0 133.041031 4578.0 136.027664 2875.0 136.231735 2801.0 140.017334 2728.0 144.048553 3112.0 144.574448 2302.0 150.001892 9424.0 151.050995 4730.0 156.01239 5257.0 159.140152 2210.0 167.02829 12086.0 170.027847 12780.0 203.082947 4050.0 237.070312 14675.0 276.416901 2771.0 341.129364 2780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125716 PEPMASS=683.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(acetyloxymethyl)-7-(butanoylamino)-6-oxo-2H,7H,7aH-azetidino[2,1-b]1,3-thia zine-4-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(O)=NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12 INCHI=InChI=1S/C14H18N2O6S/c1-3-4-9(18)15-10-12(19)16-11(14(20)21)8(5-22-7(2)17)6-23-13(10)16/h10,13H,3-6H2,1-2H3,(H,15,18)(H,20,21) INCHIAUX=DJLOKMQBWZXCBH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125716 SCANS=23280 51.532051 2934.0 56.98011 5608.0 59.013371 127386.0 73.973549 3267.0 74.006523 4464.0 74.990723 3812.0 76.842133 3551.0 86.061089 15959.0 95.936607 2827.0 96.735474 3202.0 98.007072 6385.0 98.06105 30000.0 98.087997 2895.0 104.038132 19277.0 104.310158 3102.0 105.04599 4250.0 107.061707 5626.0 107.214523 2944.0 110.007011 6754.0 122.007446 3854.0 124.022827 6126.0 126.038811 16870.0 126.056023 580172.0 133.040649 12781.0 136.027634 28957.0 138.002106 4492.0 139.033432 16521.0 140.017929 5455.0 144.049637 4299.0 150.001785 22338.0 151.050858 25037.0 153.0672 12455.0 153.996765 4360.0 156.012619 27368.0 163.051727 4959.0 165.066391 7130.0 167.02832 38479.0 170.028 43016.0 191.081223 3985.0 193.080338 5310.0 203.082718 46362.0 209.075684 3722.0 237.070221 68497.0 246.319977 3108.0 247.072403 5775.0 281.060547 55280.0 297.092987 5825.0 452.837555 3801.0 703.188782 3813.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125717 PEPMASS=286.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)CS2)cc(OC)c1O INCHI=InChI=1S/C12H15NO5S/c1-17-8-3-6(4-9(18-2)10(8)14)11-13-7(5-19-11)12(15)16/h3-4,7,11,13-14H,5H2,1-2H3,(H,15,16) INCHIAUX=RZIREYLLBTUPAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125717 SCANS=23281 51.77409 2413.0 53.038971 5687.0 58.32917 2336.0 58.995411 176169.0 59.62838 2612.0 61.461529 2615.0 70.029228 27099.0 74.533653 2578.0 76.02169 12884.0 78.046333 5079.0 78.731339 2456.0 79.054398 3568.0 86.006042 182389.0 86.98999 61871.0 88.039413 139262.0 95.049171 72002.0 104.297981 2902.0 105.000252 15583.0 121.052071 19444.0 123.034088 5196.0 123.043839 117236.0 123.053947 4094.0 124.051781 3546.0 125.023048 3403.0 132.011215 180887.0 132.043991 13495.0 134.060257 4913.0 136.040359 2797.0 137.059464 3139.0 138.030884 5352.0 138.054611 11988.0 138.06636 4735.0 139.703979 2690.0 140.04657 268035.0 149.046844 4751.0 150.054474 4142.0 152.046982 3042.0 153.041595 6386.0 153.054428 75189.0 155.069962 84207.0 155.083954 3219.0 162.014557 2883.0 162.054565 6025.0 166.049561 17359.0 167.057495 12993.0 167.070175 177822.0 168.153915 2952.0 178.031601 5538.0 178.049484 161511.0 179.056976 4877.0 182.080978 209809.0 184.018173 3256.0 190.007751 4572.0 193.073059 161168.0 194.080734 4730.0 197.026276 13427.0 199.041962 65598.0 206.081024 10696.0 208.019836 3015.0 208.042206 4630.0 223.041748 16377.0 238.456375 2846.0 240.068146 45958.0 262.92511 3279.0 286.073669 886059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125718 PEPMASS=284.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2NC(C(=O)O)CS2)cc(OC)c1O INCHI=InChI=1S/C12H15NO5S/c1-17-8-3-6(4-9(18-2)10(8)14)11-13-7(5-19-11)12(15)16/h3-4,7,11,13-14H,5H2,1-2H3,(H,15,16) INCHIAUX=RZIREYLLBTUPAS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125718 SCANS=23282 52.402111 1943.0 76.34568 2625.0 82.069748 2156.0 82.421318 2125.0 85.030647 2195.0 100.60862 1898.0 136.251846 2604.0 148.040695 10496.0 149.02533 2793.0 176.035507 26848.0 191.058563 17938.0 206.082367 35327.0 222.564896 2464.0 260.079071 2272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125719 PEPMASS=453.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3,4-dimethoxyphenyl)-4-oxochromen-3-yl 3-phenylpropanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)CCc2ccccc2)cc1OC INCHI=InChI=1S/C26H22O6/c1-29-21-14-13-18(16-22(21)30-2)25-26(24(28)19-10-6-7-11-20(19)31-25)32-23(27)15-12-17-8-4-3-5-9-17/h3-11,13-14,16H,12,15H2,1-2H3 INCHIAUX=ICNUIDJTBVHFQK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125719 SCANS=23283 52.678501 2710.0 54.480061 2800.0 54.954182 2387.0 66.858276 2653.0 73.94191 2616.0 92.364052 3729.0 96.440933 2830.0 104.270401 3396.0 140.963379 2489.0 213.475449 2960.0 220.615112 2915.0 320.066956 3583.0 321.073181 98370.0 453.130219 1764511.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125720 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,2'-DIHYDROXYFLAVONE CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11-13(18)8-15(19-14(11)7-9)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=NUGPQONICGTVNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125720 SCANS=23284 52.086151 2200.0 56.232182 2162.0 57.800369 2253.0 69.570976 2085.0 71.954079 2402.0 73.139343 2742.0 73.29277 2580.0 82.40831 3492.0 91.01886 53227.0 92.390427 3152.0 96.959702 2646.0 117.034721 14307.0 132.021729 17160.0 133.029541 75790.0 135.008698 54571.0 143.049606 2784.0 153.019775 19897.0 160.016541 2759.0 167.050552 4477.0 169.06601 24924.0 180.05809 28811.0 181.065918 16875.0 182.037567 4264.0 183.045166 10741.0 183.412216 2428.0 185.060471 3444.0 195.045975 17237.0 196.053116 44991.0 197.060867 48866.0 207.045883 4508.0 208.053223 86073.0 208.182434 2867.0 209.061111 100951.0 210.031845 5135.0 211.040421 11534.0 211.371933 4048.0 216.92218 12818.0 220.670227 2319.0 223.039703 50698.0 224.048187 135015.0 225.055954 58803.0 225.245239 2461.0 226.028351 3198.0 234.932251 3774.0 251.035278 3208.0 252.043243 32186.0 253.050934 2086303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125721 PEPMASS=277.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,2'-DIHYDROXYFLAVONE CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11-13(18)8-15(19-14(11)7-9)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=NUGPQONICGTVNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125721 SCANS=23285 63.473358 1859.0 66.124062 2505.0 68.554047 1817.0 71.653793 2035.0 82.388893 2276.0 84.960083 4119.0 125.968323 2100.0 136.196274 3083.0 144.441757 2358.0 180.888824 2377.0 230.157028 2219.0 277.047058 211090.0 294.53656 2747.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125722 PEPMASS=255.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7,2'-DIHYDROXYFLAVONE CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2O)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O4/c16-9-5-6-11-13(18)8-15(19-14(11)7-9)10-3-1-2-4-12(10)17/h1-8,16-17H INCHIAUX=NUGPQONICGTVNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125722 SCANS=23286 51.43066 2358.0 55.018429 5730.0 55.934799 4378.0 65.039108 4464.0 68.997711 4009.0 73.945618 2430.0 81.033577 2981.0 82.389763 2503.0 84.960609 2687.0 91.054489 52470.0 105.033363 5357.0 118.572647 2322.0 119.049316 23081.0 121.027901 10138.0 128.06218 15740.0 129.069778 22696.0 131.048935 4821.0 131.085098 4048.0 133.028229 11921.0 134.03595 3074.0 137.023422 165318.0 143.085251 13802.0 145.028549 32680.0 149.023132 11220.0 152.06163 9826.0 153.070007 54681.0 157.064972 33991.0 165.069153 2902.0 169.064697 5503.0 171.080429 31779.0 181.064804 81404.0 182.073395 2617.0 184.0513 9657.0 185.060059 5584.0 197.059525 4012.0 198.06691 4060.0 199.075439 285015.0 209.058929 11381.0 211.074677 4763.0 213.921753 4115.0 226.062836 3650.0 227.070236 103893.0 231.931107 2828.0 237.054321 46953.0 255.065033 1185923.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125723 PEPMASS=290.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C14H15N3O4/c1-21-11-4-2-9(3-5-11)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LMLSSYWZBJKKEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125723 SCANS=23287 52.505081 2166.0 53.039051 24356.0 68.02623 5093.0 69.477531 2201.0 79.018173 3697.0 79.054703 2600.0 81.033684 2622.0 82.391083 4453.0 83.060654 15655.0 84.959953 3993.0 92.025864 13717.0 92.368599 2716.0 93.044708 9716.0 95.049347 4408.0 95.060219 5543.0 101.064583 2766.0 104.274757 3022.0 110.071251 271227.0 125.059303 20029.0 135.044006 1257051.0 138.066116 20310.0 138.401993 2570.0 171.314941 2461.0 244.107468 96969.0 272.102692 23397.0 290.113098 205278.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125724 PEPMASS=288.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C14H15N3O4/c1-21-11-4-2-9(3-5-11)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LMLSSYWZBJKKEA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125724 SCANS=23288 67.029747 3702.0 81.045639 47133.0 92.39566 2478.0 93.045631 15789.0 95.094254 2261.0 95.805656 2025.0 104.306099 3364.0 136.236618 2078.0 150.05571 26148.0 151.039276 2596.0 172.443283 2312.0 175.027832 8747.0 190.052673 3415.0 244.109421 17094.0 265.693573 2387.0 270.089783 4841.0 288.065765 3903.0 288.099274 82522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125725 PEPMASS=482.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methoxy-5-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbon yl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O4/c1-19-11-12-26(36-2)24(15-19)30-27(33)18-32-25-10-6-5-9-22(25)23(16-28(32)34)29(35)31-14-13-20-7-3-4-8-21(20)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=BIVJGGILAZXCBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125725 SCANS=23289 57.936642 2770.0 65.923737 2498.0 71.597359 2778.0 73.942741 3098.0 83.285393 3254.0 87.130814 2670.0 91.05442 4469.0 105.069878 3921.0 107.07251 4363.0 115.054153 6173.0 117.069878 44629.0 118.064934 5445.0 118.34269 2689.0 119.072899 3533.0 120.08078 4214.0 128.049362 20032.0 130.064941 124583.0 132.080872 23018.0 133.052048 4054.0 134.059738 6217.0 135.068008 21337.0 135.078949 4475.0 136.194916 3009.0 142.064987 24427.0 146.060028 84446.0 146.096268 38801.0 147.067719 15668.0 150.091385 24573.0 150.10376 3749.0 152.470474 2836.0 156.043991 12864.0 158.059982 210039.0 160.075607 537075.0 163.0625 14953.0 172.075714 3950.0 178.086868 3418.0 186.05481 114539.0 199.050049 4182.0 208.922974 3541.0 214.049484 3847.0 252.180756 3124.0 259.123108 5702.0 261.141052 3723.0 269.105194 3033.0 271.121643 2661.0 287.118439 17494.0 289.133667 3581.0 302.344574 2641.0 305.127899 164299.0 317.127502 25384.0 345.122864 766897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125726 PEPMASS=504.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2-methoxy-5-methylphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbon yl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C)cc1N=C(O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21 INCHI=InChI=1S/C29H27N3O4/c1-19-11-12-26(36-2)24(15-19)30-27(33)18-32-25-10-6-5-9-22(25)23(16-28(32)34)29(35)31-14-13-20-7-3-4-8-21(20)17-31/h3-12,15-16H,13-14,17-18H2,1-2H3,(H,30,33) INCHIAUX=BIVJGGILAZXCBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125726 SCANS=23290 50.20908 2670.0 52.430481 2333.0 56.287251 3053.0 60.16898 2374.0 92.366837 2585.0 108.767357 2736.0 126.152 2380.0 136.194672 2543.0 143.038055 2508.0 145.949326 2572.0 157.951309 3016.0 254.729492 2592.0 446.188934 2839.0 504.188599 750972.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125727 PEPMASS=153.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Mevalonic acid lactone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CCOC(=O)C1 INCHI=InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 INCHIAUX=JYVXNLLUYHCIIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125727 SCANS=23291 50.38023 9876.0 51.467831 7754.0 61.739201 6853.0 76.872864 7194.0 78.545357 7670.0 83.582939 7346.0 92.35968 10751.0 97.008087 29304.0 130.941483 7251.0 153.052429 133660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125728 PEPMASS=131.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Mevalonic acid lactone CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CCOC(=O)C1 INCHI=InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 INCHIAUX=JYVXNLLUYHCIIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125728 SCANS=23292 53.002941 7730.0 56.965549 8001.0 59.049919 7223.0 64.166786 6570.0 67.055077 13381.0 69.07061 306993.0 71.049843 186292.0 71.930023 238912.0 72.937828 81425.0 84.960472 46775.0 85.029114 8422.0 89.060211 39402.0 89.940514 161235.0 90.150703 6890.0 90.948212 27906.0 92.358788 7703.0 95.049858 6079.0 100.78154 6212.0 103.039429 6390.0 107.950882 153565.0 113.060013 53773.0 125.96122 129238.0 127.01017 6980.0 130.966446 46356.0 131.070267 34529.0 148.976959 102706.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125729 PEPMASS=195.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(-)-6beta-Hydroxymethyl-7alpha-hydroxy-cis-2-oxabicyclo[3.3.0]octan-3-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC2C(CC(O)C2CO)O1 INCHI=InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1 INCHIAUX=VYTZWRCSPHQSFX-GBNDHIKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125729 SCANS=23293 61.010971 12952.0 62.018661 2099.0 70.941963 4949.0 78.996834 2451.0 79.021294 11877.0 82.38768 2195.0 82.821808 2024.0 84.558517 1965.0 84.959793 9114.0 86.096413 2121.0 88.952049 3706.0 97.007874 8695.0 98.974777 3449.0 106.99205 3791.0 107.124184 2065.0 108.059258 2133.0 116.986008 2274.0 123.964737 2472.0 125.002327 10314.0 134.957352 3029.0 136.187775 2178.0 138.066589 3686.0 139.000275 4887.0 141.016006 3278.0 148.955597 3461.0 157.010941 33850.0 166.99472 17944.0 171.855667 2456.0 176.950638 4259.0 185.005676 29454.0 194.96051 4110.0 194.989395 17962.0 195.062622 652890.0 213.000916 4504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125730 PEPMASS=217.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(-)-6beta-Hydroxymethyl-7alpha-hydroxy-cis-2-oxabicyclo[3.3.0]octan-3-one CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC2C(CC(O)C2CO)O1 INCHI=InChI=1S/C8H12O4/c9-3-5-4-1-8(11)12-7(4)2-6(5)10/h4-7,9-10H,1-3H2/t4-,5-,6-,7+/m1/s1 INCHIAUX=VYTZWRCSPHQSFX-GBNDHIKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125730 SCANS=23294 59.427879 1860.0 92.376633 2519.0 98.422699 2163.0 104.282806 3101.0 114.975456 1981.0 126.730873 1974.0 182.403351 2212.0 216.922607 10861.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125731 PEPMASS=654.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="17-[N-(3,4-dichlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentac yclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccc(Cl)c(Cl)c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H51Cl2NO4/c1-22(42)45-30-12-13-36(6)29(33(30,2)3)11-14-38(8)31(36)28(43)20-24-25-21-35(5,16-15-34(25,4)17-18-37(24,38)7)32(44)41-23-9-10-26(39)27(40)19-23/h9-10,19-20,25,29-31H,11-18,21H2,1-8H3,(H,41,44) INCHIAUX=PLKPXXCSANEZSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125731 SCANS=23295 59.01342 23303.0 62.58009 2988.0 82.412781 5006.0 92.393959 3171.0 102.5121 3100.0 121.830803 3494.0 123.995567 40712.0 143.516708 3341.0 159.972443 1643381.0 184.050644 3191.0 391.301514 3568.0 405.314453 5902.0 415.762726 4138.0 465.3367 24883.0 555.584778 3802.0 594.289307 39322.0 654.312927 1351235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125732 PEPMASS=656.327 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="17-[N-(3,4-dichlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentac yclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccc(Cl)c(Cl)c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H51Cl2NO4/c1-22(42)45-30-12-13-36(6)29(33(30,2)3)11-14-38(8)31(36)28(43)20-24-25-21-35(5,16-15-34(25,4)17-18-37(24,38)7)32(44)41-23-9-10-26(39)27(40)19-23/h9-10,19-20,25,29-31H,11-18,21H2,1-8H3,(H,41,44) INCHIAUX=PLKPXXCSANEZSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125732 SCANS=23296 53.038921 8672.0 55.05476 49192.0 57.070351 23122.0 64.00386 3553.0 65.039062 15581.0 67.054626 120239.0 69.03389 26472.0 69.070297 85150.0 78.123772 3575.0 78.2714 3376.0 79.054497 85722.0 81.070129 307093.0 83.049347 95806.0 83.085938 40091.0 85.06514 5576.0 91.054298 107376.0 93.07 212008.0 95.049217 30292.0 95.085602 378420.0 95.111183 4230.0 97.064934 18444.0 97.101219 24093.0 102.496437 3987.0 103.054176 5571.0 105.069893 223658.0 107.049141 8130.0 107.085503 321469.0 109.064331 26842.0 109.101173 159184.0 111.080429 18908.0 115.054466 4555.0 117.07003 21289.0 119.085533 410466.0 121.064781 35819.0 121.101143 264046.0 123.080231 30236.0 123.116676 117090.0 125.096123 4861.0 129.069595 7025.0 130.078079 5614.0 131.085587 72967.0 133.101105 290182.0 135.080383 82221.0 135.11673 160753.0 137.095963 9120.0 137.132126 37377.0 139.111694 8471.0 143.085556 37356.0 145.101151 98215.0 147.080368 24314.0 147.116745 151100.0 149.096085 161123.0 149.132523 30765.0 151.112122 5124.0 155.085388 4509.0 156.093857 4232.0 157.100983 64107.0 158.109161 8107.0 159.080627 9217.0 159.116699 74593.0 159.971786 20051.0 161.096313 42359.0 161.131943 66750.0 161.987106 4026.0 163.112167 21525.0 163.147797 9151.0 165.125732 4639.0 169.100723 14907.0 170.10965 4967.0 171.11705 44765.0 173.096405 20952.0 173.132431 107514.0 175.112167 33967.0 175.148148 180818.0 177.164047 26020.0 182.108292 4377.0 183.116791 20468.0 185.132751 21586.0 187.112122 8992.0 187.147858 38747.0 187.966522 16832.0 189.127182 15671.0 189.163605 278346.0 191.179749 23816.0 196.126709 6090.0 197.132263 26752.0 199.112152 7874.0 199.147736 57940.0 201.127838 6851.0 201.163544 19246.0 203.143967 7213.0 209.131912 8018.0 211.148575 21203.0 213.164444 18999.0 215.14325 31590.0 215.179428 6832.0 217.158295 111245.0 223.148376 4578.0 225.16394 5110.0 227.178513 8206.0 229.15892 8556.0 230.012512 7754.0 239.178925 5420.0 241.193344 4539.0 253.195297 15843.0 257.189606 5947.0 265.196411 3970.0 271.206635 7746.0 284.061157 4262.0 359.325745 3919.0 378.138367 70490.0 389.319794 30106.0 396.150421 5156.0 407.329132 56344.0 460.181122 14907.0 467.351166 65146.0 578.292969 8493.0 596.308044 25977.0 656.325867 1804300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125733 PEPMASS=690.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="17-[N-(3,4-dichlorophenyl)carbamoyl]-1,2,6,6,10,17,20-heptamethyl-12-oxopentac yclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(O)=Nc5ccc(Cl)c(Cl)c5)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C38H51Cl2NO4/c1-22(42)45-30-12-13-36(6)29(33(30,2)3)11-14-38(8)31(36)28(43)20-24-25-21-35(5,16-15-34(25,4)17-18-37(24,38)7)32(44)41-23-9-10-26(39)27(40)19-23/h9-10,19-20,25,29-31H,11-18,21H2,1-8H3,(H,41,44) INCHIAUX=PLKPXXCSANEZSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125733 SCANS=23297 56.49456 2560.0 83.216171 3395.0 104.291924 4417.0 112.985458 5135.0 117.79631 2949.0 123.996147 4348.0 134.067795 3291.0 159.972733 174640.0 210.733475 3705.0 215.43074 3086.0 217.100723 2886.0 282.897827 4183.0 369.601959 3321.0 425.910095 3165.0 466.373016 3583.0 654.313171 193861.0 716.011719 2979.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125734 PEPMASS=479.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gossypin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 INCHIAUX=SJRXVLUZMMDCNG-KKPQBLLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125734 SCANS=23298 65.002747 10737.0 68.99781 5088.0 83.013481 3372.0 93.034149 4946.0 95.014061 24831.0 96.992813 3826.0 109.029327 17007.0 110.001053 31120.0 111.000801 5524.0 111.008789 97081.0 118.655777 3835.0 121.029533 49503.0 123.008759 34222.0 123.044899 12594.0 129.941238 2605.0 136.987671 35994.0 137.995468 7239.0 139.003662 291455.0 139.039764 20029.0 140.011276 4510.0 141.019318 6487.0 141.991135 4046.0 149.024292 43086.0 151.003235 17816.0 151.040146 27968.0 152.011902 12138.0 159.044556 3977.0 161.024521 6227.0 163.00238 3132.0 164.982834 25503.0 165.990906 76531.0 166.998718 238020.0 171.044891 4984.0 173.024628 11995.0 173.060684 3817.0 174.03244 4336.0 175.040283 17977.0 177.01976 6963.0 178.998535 19228.0 180.007248 3331.0 183.044708 11543.0 184.2444 3174.0 185.009705 4461.0 185.115036 3106.0 187.040375 3676.0 189.020279 9916.0 191.033936 3044.0 193.986008 12705.0 194.993576 91498.0 199.040527 64816.0 201.018829 5095.0 201.056488 4957.0 203.03537 13342.0 206.992935 3472.0 208.001785 25889.0 212.439087 3041.0 215.035126 6824.0 217.050476 6621.0 218.022415 4629.0 219.029938 4055.0 222.016525 13797.0 226.028305 2733.0 227.034973 36998.0 229.050446 4895.0 230.022507 4096.0 231.029678 20744.0 232.037704 13744.0 243.029526 45495.0 244.037094 3785.0 245.008713 11744.0 245.045456 37783.0 255.03035 17170.0 259.025238 4392.0 261.040131 3826.0 271.025024 82548.0 273.0401 6248.0 287.020386 16163.0 299.019623 31816.0 316.022217 50892.0 317.030396 1192063.0 479.083496 145538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125735 PEPMASS=479.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Gossypin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 INCHIAUX=SJRXVLUZMMDCNG-KKPQBLLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125735 SCANS=23299 65.002808 6642.0 66.74575 3160.0 79.511414 2737.0 93.035316 3338.0 95.01368 13370.0 96.993362 2696.0 108.022163 3236.0 109.029427 6356.0 110.000702 13570.0 111.008759 56001.0 121.029671 28630.0 123.008743 24112.0 123.045113 5687.0 124.987953 3236.0 126.98848 2453.0 127.843361 2708.0 136.213425 2827.0 136.988113 15861.0 137.995636 6314.0 139.003693 160711.0 139.040054 13932.0 147.045547 3210.0 149.024582 21781.0 151.00383 5731.0 151.040146 17425.0 152.0121 3913.0 159.044647 4208.0 164.982758 13897.0 165.991119 43523.0 166.998703 135208.0 168.340515 2967.0 171.044998 4072.0 173.02478 12003.0 175.040283 4968.0 178.998962 13093.0 183.045181 5534.0 187.039581 3541.0 189.019684 4828.0 193.985657 4878.0 194.993378 48418.0 199.040359 30330.0 201.056046 3610.0 203.035202 12327.0 208.001709 6678.0 211.039612 3433.0 217.049423 4339.0 222.018311 4001.0 227.035416 25145.0 231.029709 13927.0 232.036346 4166.0 243.030945 24940.0 245.045441 21430.0 255.028412 5170.0 271.025238 39410.0 273.040161 3025.0 287.020294 6383.0 299.019867 21496.0 316.022308 35412.0 317.030396 699436.0 349.3172 2594.0 479.083282 95035.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125736 PEPMASS=481.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gossypin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 INCHIAUX=SJRXVLUZMMDCNG-KKPQBLLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125736 SCANS=23300 55.018311 6533.0 65.039139 4472.0 66.719994 2363.0 68.997421 21111.0 69.033752 10553.0 77.419792 2783.0 81.03331 3142.0 82.391861 3559.0 84.537971 2814.0 85.028549 12741.0 89.512947 2928.0 92.372437 3595.0 93.0336 6989.0 95.049049 4846.0 97.028511 4069.0 104.276314 2529.0 107.049232 4037.0 111.04422 3685.0 121.028389 31776.0 123.044243 20764.0 125.023239 13028.0 131.580566 2728.0 135.044327 3694.0 137.023315 101139.0 139.002563 4005.0 142.025757 3563.0 147.043411 16617.0 149.023193 13828.0 153.018082 27201.0 163.039032 4346.0 168.202332 3127.0 169.013123 221990.0 171.028214 6804.0 171.043625 13760.0 171.649063 3446.0 175.038605 16107.0 181.01265 50815.0 182.020538 3661.0 185.007751 16769.0 189.054413 13397.0 195.027115 3369.0 199.03891 41895.0 203.033035 15685.0 210.31662 5572.0 211.022064 3509.0 217.048996 39970.0 227.033737 20970.0 234.054779 2950.0 235.060242 4419.0 244.038528 3741.0 245.016388 5018.0 245.044022 114337.0 255.028687 5282.0 263.055359 28680.0 273.039185 106564.0 290.042023 27858.0 291.050171 4307.0 301.034363 51881.0 319.04422 1859079.0 481.096588 391372.0 481.260468 15166.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125737 PEPMASS=481.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Gossypin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12 INCHI=InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1 INCHIAUX=SJRXVLUZMMDCNG-KKPQBLLMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125737 SCANS=23301 50.33625 2667.0 55.018211 5867.0 65.039047 3955.0 68.997353 10133.0 69.033501 3130.0 72.046837 2366.0 79.05468 2858.0 85.028473 3065.0 87.260712 2438.0 93.033463 5630.0 117.619843 3214.0 118.651253 2675.0 119.916992 2601.0 121.027992 15663.0 123.043457 6625.0 125.023323 3643.0 137.023575 53896.0 137.034714 4026.0 139.003571 2620.0 147.043442 5383.0 149.023102 4931.0 153.018082 16885.0 153.97464 2825.0 169.013077 99013.0 171.043991 5183.0 175.039322 9768.0 181.013107 27066.0 182.811935 2931.0 185.007812 5384.0 188.869171 2670.0 189.05249 4534.0 199.038605 17034.0 203.033096 4847.0 217.049118 17740.0 227.031784 3092.0 245.044174 56020.0 248.318115 2818.0 255.027786 4594.0 263.053833 6612.0 273.038971 61062.0 290.04126 11023.0 301.034454 23586.0 319.04425 966783.0 347.766724 2752.0 481.096893 199023.0 481.261993 6448.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125738 PEPMASS=195.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(=O)O)ccc1O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125738 SCANS=23302 59.013439 39266.0 92.928848 9431.0 104.318108 2359.0 108.021828 4296.0 109.029297 2691.0 119.050049 42648.0 121.029404 131504.0 123.04493 11611.0 124.016403 9625.0 130.992157 24209.0 135.045029 103724.0 136.052841 362959.0 137.023926 8947.0 150.031433 3187.0 151.03978 15373.0 151.076019 11995.0 159.855362 2260.0 176.89444 4380.0 177.055862 4235.0 184.204437 2318.0 194.905945 16897.0 195.065918 287494.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125739 PEPMASS=241.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Untitled CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(=O)O)ccc1O INCHI=InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13) INCHIAUX=BOLQJTPHPSDZHR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125739 SCANS=23303 63.065071 1818.0 82.419327 2847.0 118.682137 2374.0 121.030197 2216.0 135.766937 2374.0 184.913528 3256.0 195.066162 10734.0 196.984726 2995.0 240.870224 4512.0 391.84729 2561.0 451.775421 2151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125740 PEPMASS=96.0444 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-HYDROXYPYRIDINE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccccn1 INCHI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) INCHIAUX=UBQKCCHYAOITMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125740 SCANS=23304 50.2556 6284.0 51.02375 14839.0 57.373661 6786.0 71.07653 7181.0 72.114067 7454.0 72.639832 8588.0 75.197838 7802.0 76.11615 7683.0 78.034508 272475.0 78.039299 15300.0 86.727798 8176.0 96.044968 6527809.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125741 PEPMASS=343.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,6-dichlorophenyl)-1-(1-hydroxy(2-naphthyl))prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1c(Cl)cccc1Cl)c1ccc2ccccc2c1O INCHI=InChI=1S/C19H12Cl2O2/c20-16-6-3-7-17(21)14(16)10-11-18(22)15-9-8-12-4-1-2-5-13(12)19(15)23/h1-11,23H/b11-10+ INCHIAUX=CEHKSVMKXCKXAY-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125741 SCANS=23305 68.248993 2267.0 75.022919 4102.0 80.947762 4307.0 89.010918 2376.0 95.067337 2900.0 96.596336 2400.0 115.044853 3999.0 115.054131 109355.0 130.041061 3797.0 136.007339 113089.0 141.069458 3668.0 143.049026 110192.0 158.976196 49880.0 163.005844 11723.0 169.064407 4915.0 170.976059 395825.0 171.043762 263440.0 174.971176 3748.0 184.051682 14671.0 189.054459 25444.0 197.059158 4584.0 198.970886 168345.0 212.00322 11390.0 226.077194 22875.0 227.084778 10873.0 254.071808 5983.0 255.079178 29692.0 262.05423 54588.0 265.04248 3589.0 289.040863 321735.0 290.04892 74494.0 315.03302 5543.0 325.017395 125973.0 343.027954 473766.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125742 PEPMASS=341.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,6-dichlorophenyl)-1-(1-hydroxy(2-naphthyl))prop-2-en-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1c(Cl)cccc1Cl)c1ccc2ccccc2c1O INCHI=InChI=1S/C19H12Cl2O2/c20-16-6-3-7-17(21)14(16)10-11-18(22)15-9-8-12-4-1-2-5-13(12)19(15)23/h1-11,23H/b11-10+ INCHIAUX=CEHKSVMKXCKXAY-ZHACJKMWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125742 SCANS=23306 51.52351 2325.0 52.131851 2237.0 63.911831 2074.0 91.653687 2293.0 92.995758 3696.0 116.92868 2971.0 117.281273 2330.0 118.673477 2218.0 125.537537 2245.0 127.993607 2151.0 136.117828 2548.0 154.926712 3651.0 176.610001 2308.0 192.989151 3266.0 204.903931 3379.0 204.989609 4226.0 254.986542 18502.0 320.977509 13148.0 341.017914 80584.0 494.105957 2254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125743 PEPMASS=481.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(5R)-5-(methoxycarbonyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0<2 ,7>.0<11,15>]heptadeca-9,11-dien-14-yl]pentanoate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CC=C2C3=CCC4CC(OC(=O)OC)CCC4(C)C3CC(=O)C21C INCHI=InChI=1S/C27H38O6/c1-16(6-11-24(29)31-4)20-9-10-21-19-8-7-17-14-18(33-25(30)32-5)12-13-26(17,2)22(19)15-23(28)27(20,21)3/h8,10,16-18,20,22H,6-7,9,11-15H2,1-5H3 INCHIAUX=MKXPYGLVNSLDFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125743 SCANS=23307 52.066029 2977.0 53.3451 2536.0 54.529228 2575.0 63.68256 2423.0 64.977722 3522.0 75.005981 2599.0 75.118607 2360.0 75.66687 2219.0 90.657967 2610.0 90.976936 4489.0 92.367416 4070.0 101.375679 2891.0 104.274872 3368.0 118.643547 2568.0 136.200775 3251.0 220.611542 2793.0 351.192566 12920.0 405.239532 548455.0 481.25528 427277.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125744 PEPMASS=459.274 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 4-[(5R)-5-(methoxycarbonyloxy)-2,15-dimethyl-16-oxotetracyclo[8.7.0.0<2 ,7>.0<11,15>]heptadeca-9,11-dien-14-yl]pentanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCC(C)C1CC=C2C3=CCC4CC(OC(=O)OC)CCC4(C)C3CC(=O)C21C INCHI=InChI=1S/C27H38O6/c1-16(6-11-24(29)31-4)20-9-10-21-19-8-7-17-14-18(33-25(30)32-5)12-13-26(17,2)22(19)15-23(28)27(20,21)3/h8,10,16-18,20,22H,6-7,9,11-15H2,1-5H3 INCHIAUX=MKXPYGLVNSLDFW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125744 SCANS=23308 55.05479 22613.0 67.054703 30171.0 69.070259 4220.0 71.884644 2592.0 77.023666 15862.0 78.005417 3176.0 79.054573 18493.0 81.070107 37160.0 83.049599 11096.0 83.085777 3620.0 84.081207 3874.0 85.064972 12236.0 90.976837 3293.0 91.054237 22357.0 92.366074 3509.0 93.069962 43677.0 95.085838 38982.0 98.096573 15851.0 103.413017 2421.0 105.069946 43887.0 107.085602 29806.0 109.064697 3785.0 109.101349 14767.0 111.080887 3729.0 117.070091 6107.0 119.085403 25308.0 121.064873 10151.0 121.101196 17575.0 123.080643 6380.0 123.1166 3272.0 125.09623 5930.0 128.061676 2928.0 129.070236 10016.0 131.085587 21479.0 133.064697 3198.0 133.101334 15842.0 135.080353 20528.0 141.070236 3354.0 142.078033 5412.0 143.085449 26079.0 144.093994 4107.0 145.065201 5053.0 145.101028 32735.0 147.080505 14642.0 147.117554 5501.0 149.096268 3500.0 153.06929 3323.0 154.077408 3262.0 155.085663 29302.0 157.015335 2842.0 157.10083 31062.0 157.951889 3458.0 159.080566 19607.0 159.116714 26717.0 161.095993 10697.0 161.132278 5734.0 163.112106 10624.0 167.086044 4674.0 167.625504 2900.0 168.093781 3261.0 169.101318 39116.0 171.080475 11134.0 171.117264 13503.0 173.096909 11049.0 181.10141 16512.0 182.108887 11082.0 183.08049 3851.0 183.116455 26799.0 185.095734 20425.0 185.132248 13670.0 187.111786 13265.0 187.147217 2821.0 193.101089 11153.0 195.117004 22825.0 196.125992 3066.0 197.096664 5269.0 197.132263 28414.0 199.112396 12420.0 199.148361 10934.0 201.127991 4911.0 207.116302 11862.0 208.125504 2952.0 209.095871 4281.0 209.132553 19609.0 211.112152 5140.0 211.147934 26524.0 213.126984 21996.0 215.14296 6277.0 219.115509 10045.0 221.131973 4512.0 223.110809 3718.0 223.148132 12313.0 224.119385 4891.0 225.127243 36120.0 229.15889 16015.0 235.147842 10626.0 236.119034 4096.0 237.126389 3231.0 237.164169 6604.0 239.142502 6476.0 241.159332 4213.0 243.137711 26917.0 249.163773 15744.0 251.144333 9244.0 251.180008 4074.0 253.15831 5467.0 261.164368 6059.0 263.17981 5521.0 267.17572 4300.0 269.153992 4055.0 269.18927 3203.0 291.173859 3997.0 295.167664 4090.0 297.18573 5141.0 305.226562 15272.0 307.241913 18403.0 309.184937 13354.0 309.223846 3198.0 323.237152 13514.0 333.220459 28069.0 351.231445 308957.0 383.257568 140716.0 427.247498 140158.0 428.016388 3104.0 459.263428 51704.0 459.328644 16701.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125745 PEPMASS=260.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(4-nitrophenyl)methylene]-1,3-dihydropyrimidine-2,4,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2ccc([N+](=O)[O-])cc2)C(O)=N1 INCHI=InChI=1S/C11H7N3O5/c15-9-8(10(16)13-11(17)12-9)5-6-1-3-7(4-2-6)14(18)19/h1-5H,(H2,12,13,15,16,17) INCHIAUX=FGFXOLJQAAPECN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125745 SCANS=23309 58.583721 2005.0 61.987961 14486.0 77.508591 2492.0 88.213089 2078.0 89.03524 2204.0 99.925667 4596.0 130.57692 2259.0 161.036163 2637.0 191.94574 9344.0 217.025085 131133.0 260.031006 99929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125746 PEPMASS=443.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CCG-208331 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(=N)O)=C(O)C1N(C)C INCHI=InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/t13-,15?,18+,20?/m1/s1 INCHIAUX=DRKMHDAKULCOKQ-JQZQSUBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125746 SCANS=23310 55.018398 6483.0 56.049999 4941.0 56.819679 2811.0 58.06559 153769.0 70.065491 10716.0 72.044724 15736.0 74.060371 4480.0 74.065361 2876.0 77.779037 2634.0 82.065247 4591.0 82.400429 2719.0 83.012962 11648.0 84.044632 18978.0 86.060509 3508.0 94.065178 5288.0 98.053093 6115.0 98.060043 156939.0 105.412659 3344.0 110.05999 6931.0 124.038887 2940.0 125.022636 3063.0 126.054863 47570.0 140.425217 2912.0 145.065872 5323.0 152.071289 21170.0 152.082382 3106.0 153.018066 35061.0 154.049866 69503.0 170.020706 6228.0 170.044312 4075.0 172.060364 14042.0 173.059631 41962.0 180.066055 15003.0 181.06366 4296.0 182.044846 3761.0 183.080444 6542.0 185.059372 3704.0 195.07959 4371.0 197.05986 4206.0 199.075333 18212.0 201.054321 29104.0 207.081009 6765.0 209.059158 5055.0 211.074951 47195.0 213.054352 16501.0 219.081528 4937.0 223.07547 22131.0 225.053909 6717.0 225.090149 4152.0 227.070236 47552.0 229.049179 325231.0 233.060654 5927.0 235.076202 22926.0 237.054504 23070.0 237.089859 10881.0 239.069824 142340.0 243.064621 5887.0 247.074692 5380.0 249.054993 7064.0 250.062363 11435.0 251.069901 50397.0 253.049728 15823.0 253.084793 6036.0 255.064743 96152.0 261.052856 3945.0 263.068878 52128.0 265.049103 12664.0 265.085571 24211.0 266.055878 4600.0 267.064636 59848.0 271.059845 34850.0 277.049011 20104.0 278.056396 4662.0 279.064362 107466.0 281.047394 4693.0 281.080841 16695.0 283.060028 11784.0 289.048096 5411.0 291.062744 31046.0 293.044891 5396.0 293.078888 9488.0 294.111267 4165.0 295.05954 54268.0 305.044556 13868.0 306.050476 4914.0 306.111633 14160.0 307.059875 50017.0 309.073517 24091.0 318.072296 3550.0 318.111481 5020.0 319.059418 13618.0 334.105225 16534.0 335.054596 19107.0 337.068665 30275.0 344.091309 3666.0 347.054321 13584.0 362.098846 3101.0 363.050537 11683.0 380.11264 5772.0 390.096558 18426.0 408.10733 17718.0 426.11734 1309762.0 443.144623 95004.0 444.128876 91623.0 461.324677 3193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125747 PEPMASS=441.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CCG-208331 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(=N)O)=C(O)C1N(C)C INCHI=InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/t13-,15?,18+,20?/m1/s1 INCHIAUX=DRKMHDAKULCOKQ-JQZQSUBTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125747 SCANS=23311 77.683037 2320.0 80.026627 5060.0 93.034264 12632.0 108.704277 2637.0 118.680733 2639.0 125.024147 9286.0 135.387955 2595.0 146.961075 40772.0 150.055939 3187.0 159.01651 2440.0 168.066483 104777.0 174.956177 39069.0 201.05574 5822.0 210.068634 16772.0 215.034897 6057.0 227.035126 3266.0 227.070892 21269.0 229.049927 49971.0 235.075989 4200.0 241.051285 9319.0 246.016617 10337.0 263.072235 10189.0 298.107727 28401.0 304.913635 36875.0 424.103943 195391.0 441.125244 4667.0 442.114532 57441.0 722.635803 2935.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125748 PEPMASS=344.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-(2,6-dichlorophenyl)acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C12H10Cl2N4O2S/c13-6-2-1-3-7(14)11(6)17-10(20)5-21-12-16-8(15)4-9(19)18-12/h1-4H,5H2,(H,17,20)(H3,15,16,18,19) INCHIAUX=GSYITGQTIYOFGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125748 SCANS=23312 63.837219 2363.0 65.835793 2387.0 67.867531 2417.0 68.013443 38992.0 71.990517 5187.0 73.076477 2401.0 73.950073 2160.0 83.990334 10849.0 92.726929 2272.0 97.039642 229591.0 110.03466 2500.0 117.011513 69224.0 126.995934 528049.0 138.995865 98633.0 144.022247 15374.0 148.977341 2898.0 156.022385 401396.0 173.986603 4613.0 184.017303 747298.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125749 PEPMASS=342.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(6-amino-4-hydroxypyrimidin-2-ylthio)-N-(2,6-dichlorophenyl)acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)nc(SCC(O)=Nc2c(Cl)cccc2Cl)n1 INCHI=InChI=1S/C12H10Cl2N4O2S/c13-6-2-1-3-7(14)11(6)17-10(20)5-21-12-16-8(15)4-9(19)18-12/h1-4H,5H2,(H,17,20)(H3,15,16,18,19) INCHIAUX=GSYITGQTIYOFGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125749 SCANS=23313 57.975109 53862.0 57.977871 2941.0 58.92168 2203.0 65.998047 173399.0 66.009377 10994.0 66.739662 2467.0 72.974968 45955.0 73.435417 2210.0 74.252853 2110.0 82.170464 2337.0 83.024612 2880.0 90.592552 2164.0 90.827171 2160.0 104.28434 2724.0 108.020309 35325.0 110.035858 9285.0 111.744453 2641.0 111.884018 2072.0 114.001938 4172.0 114.996986 132173.0 115.005867 4952.0 121.907249 2437.0 125.046997 14414.0 136.204666 2460.0 142.007889 16626.0 144.469452 2571.0 149.853409 2848.0 159.972504 113425.0 166.01738 16339.0 176.934006 10954.0 182.002899 162268.0 183.493423 2486.0 206.89856 4958.0 226.581192 2383.0 269.000122 116699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125750 PEPMASS=303.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(3S)-3-(adamantanylcarbonyl)-7,9-dioxatricyclo[4.2.1.0<2,4>]nonan-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2OCC(O2)C2C1C2C(=O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C18H22O4/c19-15-13-12(11-7-21-17(15)22-11)14(13)16(20)18-4-8-1-9(5-18)3-10(2-8)6-18/h8-14,17H,1-7H2/t8?,9?,10?,11?,12?,13?,14-,17?,18?/m0/s1 INCHIAUX=CLDOBSIZFBVYSI-MDPAQPQSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125750 SCANS=23314 57.033852 17384.0 67.05468 11155.0 79.054329 22086.0 81.070023 3909.0 82.392242 2314.0 84.959709 17321.0 88.02179 4959.0 92.105911 2302.0 93.069817 30863.0 104.288597 2497.0 105.069923 2564.0 107.085388 29840.0 115.055077 2274.0 119.085716 2286.0 135.116653 1168175.0 159.06459 3762.0 189.125916 2304.0 205.121841 40993.0 212.191528 2296.0 215.142731 4448.0 256.882721 3923.0 257.153748 14599.0 285.14856 3934.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125751 PEPMASS=294.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-{[(3,4-dimethylphenyl)amino]methylene}benzo[b]pyran-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(NC=C2C(=O)Oc3ccccc3C2=O)cc1C INCHI=InChI=1S/C18H15NO3/c1-11-7-8-13(9-12(11)2)19-10-15-17(20)14-5-3-4-6-16(14)22-18(15)21/h3-10,19H,1-2H3/b15-10- INCHIAUX=JPAQYNJVHMPLNH-GDNBJRDFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125751 SCANS=23315 53.53767 2198.0 79.792961 2186.0 84.959084 2465.0 102.882721 2374.0 103.893211 2550.0 105.069519 4833.0 121.028267 248934.0 132.080215 23905.0 136.206131 2769.0 144.080383 13569.0 157.142776 2914.0 159.06752 10277.0 160.075714 2765.0 161.077911 4591.0 163.038574 12912.0 172.075485 9400.0 174.091232 368594.0 186.067001 3283.0 191.033646 100592.0 200.070267 14532.0 218.080887 135073.0 276.101685 16331.0 277.08548 11389.0 294.111847 696485.0 473.597809 2250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125752 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125752 SCANS=23316 66.034554 193143.0 66.038193 9533.0 68.013962 50375.0 71.013657 15248.0 73.028381 5862.0 78.366058 5516.0 81.021606 8674.0 82.029694 297610.0 83.013809 7497.0 83.06234 6494.0 84.045288 12100.0 84.591881 6811.0 94.02993 30563.0 96.045464 23965.0 108.045578 32554.0 110.024834 1374402.0 111.019989 105957.0 117.019142 7215.0 118.966423 24302.0 119.059097 6718.0 122.024818 122762.0 124.040466 40057.0 132.030243 6785.0 138.019531 7900.0 140.035324 111942.0 146.961487 117250.0 152.035416 232381.0 153.030792 98403.0 174.956253 143728.0 182.045181 25562.0 200.056808 567532.0 201.599976 6780.0 242.87233 6997.0 243.062439 475934.0 452.68042 5992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125753 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125753 SCANS=23317 66.034691 189871.0 68.014038 47434.0 71.013832 29067.0 74.550873 5551.0 81.021988 6258.0 82.029839 303743.0 83.014061 11995.0 86.890312 4935.0 94.029694 38165.0 95.014191 7618.0 96.045647 21435.0 104.304543 6864.0 108.0457 34101.0 110.024872 1112699.0 110.670319 5223.0 111.020058 78075.0 117.019447 11688.0 118.673988 4956.0 118.966591 7783.0 121.386131 5238.0 121.638817 5719.0 122.024803 104204.0 124.040459 36388.0 136.230743 6544.0 137.163727 5320.0 140.03537 111627.0 146.961563 26585.0 152.03537 187761.0 153.030777 117770.0 174.956314 35884.0 177.430191 4739.0 182.045547 6642.0 185.419739 4947.0 192.720276 5114.0 200.05661 572824.0 204.129883 5298.0 243.062378 521211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125754 PEPMASS=279.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125754 SCANS=23318 50.104111 1824.0 66.034554 4809.0 66.748573 2541.0 82.029617 2891.0 82.407784 2136.0 107.072273 2302.0 110.024712 32574.0 111.020157 46033.0 117.01931 8618.0 118.656471 2461.0 121.697273 2196.0 128.035278 4750.0 152.035049 5175.0 200.056839 11881.0 211.041901 4774.0 214.927322 13482.0 215.35701 2364.0 232.937347 4893.0 243.062469 109029.0 272.078064 2273.0 279.038208 14277.0 285.3974 2425.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125755 PEPMASS=279.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1OC(CO)C(O)C1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125755 SCANS=23319 56.942661 2867.0 73.965103 2622.0 87.925278 3595.0 103.920464 3725.0 110.024719 17323.0 111.020126 18022.0 191.311264 2487.0 212.879684 2588.0 243.062149 57414.0 279.039124 9353.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125756 PEPMASS=341.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H,3H-benzo[e]1,4-dioxin-6-yl)-3-(7-methoxy(2H-benzo[3,4-d]1,3-dioxole n-5-yl))prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)cc2c1OCO2 INCHI=InChI=1S/C19H16O6/c1-21-17-8-12(9-18-19(17)25-11-24-18)2-4-14(20)13-3-5-15-16(10-13)23-7-6-22-15/h2-5,8-10H,6-7,11H2,1H3/b4-2+ INCHIAUX=IVQHJVPBXTXCBJ-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125756 SCANS=23320 50.23687 2605.0 53.002911 2855.0 53.03915 5237.0 55.01836 3115.0 60.835972 2632.0 65.03904 26514.0 68.997414 4635.0 69.033997 5006.0 69.760681 3241.0 73.946609 3060.0 77.038811 32115.0 79.054497 15945.0 84.227524 3075.0 89.038696 24228.0 91.054413 480204.0 91.249321 2850.0 95.012993 5609.0 95.049263 14690.0 103.05439 6626.0 104.025558 5152.0 105.033447 25502.0 105.069427 4652.0 107.012741 39925.0 108.020699 3182.0 113.023376 3491.0 115.550728 3134.0 117.033539 12582.0 119.04921 830466.0 121.064934 14093.0 122.03698 4089.0 123.04351 4439.0 129.033157 11465.0 132.020615 61491.0 133.028214 45681.0 134.036469 3825.0 135.04451 7058.0 136.014999 4191.0 145.028534 25481.0 147.044067 830420.0 149.059708 104421.0 150.031952 5360.0 153.054688 28842.0 157.039795 37351.0 160.000275 6529.0 160.015442 167794.0 161.02301 5942.0 161.059601 37966.0 162.031082 104915.0 163.038651 439194.0 165.054504 4628.0 175.038971 955061.0 177.054581 167927.0 178.025558 3678.0 179.033646 5904.0 189.054565 237650.0 190.025986 117458.0 193.049484 45309.0 205.049515 913295.0 208.408127 7268.0 208.427872 3780.0 299.09079 60479.0 313.106873 11727.0 323.089447 5227.0 341.101471 2092629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125757 PEPMASS=153.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-METHOXYBENZOIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) INCHIAUX=ZEYHEAKUIGZSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125757 SCANS=23321 51.023239 9329.0 53.039059 99586.0 53.041771 4589.0 55.01844 5629.0 55.93491 3224.0 56.965069 21999.0 57.03405 2483.0 65.03904 15076.0 66.046806 10492.0 68.0261 4550.0 70.942123 91930.0 70.958214 35079.0 74.931229 3335.0 77.038963 11259.0 79.017403 2915.0 79.021927 2636.0 79.05452 84142.0 81.03376 20784.0 81.070129 54591.0 88.952637 33659.0 88.968521 14758.0 90.947067 2829.0 91.054291 42549.0 92.025841 13581.0 93.037148 2520.0 93.069717 3564.0 94.041397 952897.0 95.049217 62766.0 95.055634 4929.0 105.044792 18424.0 107.049103 40355.0 107.085091 4833.0 109.064789 2188646.0 111.043762 9966.0 111.968323 80009.0 111.983704 2958.0 123.008652 3696.0 125.059883 41721.0 129.978806 38806.0 130.017014 4482.0 135.044037 1329790.0 152.993988 4396.0 153.05455 550857.0 260.814514 2828.0 272.572235 2853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125758 PEPMASS=135.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-METHOXYBENZOIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) INCHIAUX=ZEYHEAKUIGZSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125758 SCANS=23322 51.023472 3847.0 53.03907 132174.0 55.018349 11330.0 55.05468 3670.0 56.96526 50045.0 68.026093 18303.0 72.937439 4613.0 77.038986 3988.0 77.306862 2292.0 79.017647 3237.0 79.022011 4045.0 79.054413 34902.0 81.03376 12176.0 82.889908 1903.0 92.02578 74128.0 95.049103 34644.0 101.361282 2065.0 105.044937 13181.0 107.048866 3871.0 111.044189 3596.0 122.78978 2165.0 125.059647 76792.0 125.069366 3707.0 129.259796 2505.0 134.978821 9493.0 135.044113 489764.0 135.055161 54589.0 152.989258 10196.0 157.925613 2566.0 167.991608 1981.0 199.843277 2058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125759 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-METHOXYBENZOIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)O)cc1 INCHI=InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10) INCHIAUX=ZEYHEAKUIGZSGI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125759 SCANS=23323 50.108681 1791.0 52.27737 2216.0 60.284481 1803.0 63.002762 12565.0 76.750267 1927.0 82.383072 2111.0 93.034378 11810.0 104.269913 2484.0 106.993248 25921.0 107.049896 3028.0 108.021271 3012.0 108.476639 1758.0 118.634453 1849.0 122.959641 3327.0 136.016876 2438.0 136.18486 2492.0 151.0401 30338.0 164.384689 2311.0 262.128723 2176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125760 PEPMASS=300.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ellagic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125760 SCANS=23324 55.749779 2251.0 78.008423 2276.0 79.698463 2321.0 117.034569 4073.0 129.034332 4026.0 136.931641 3722.0 145.029205 23888.0 147.045425 3531.0 157.029312 13803.0 163.039352 8886.0 164.927124 11246.0 173.024063 29776.0 184.606705 2141.0 185.023911 46317.0 189.019211 9381.0 200.011642 3515.0 201.018677 36492.0 214.913788 5430.0 215.285828 3922.0 217.014847 9314.0 226.998657 11038.0 228.005508 2820.0 229.01384 65079.0 232.924362 9833.0 244.002731 2331.0 245.009674 22646.0 254.908218 5024.0 257.009094 25903.0 273.005035 3277.0 283.996002 64851.0 299.990967 65303.0 300.998718 642032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125761 PEPMASS=300.999 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ellagic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125761 SCANS=23325 51.512829 2365.0 56.803291 2383.0 61.894501 1991.0 62.289059 2028.0 66.746567 2993.0 79.938744 2162.0 82.402962 2534.0 86.594276 2276.0 108.654953 2927.0 117.034912 4043.0 118.749046 2304.0 119.246872 2433.0 125.238419 2435.0 129.034683 4365.0 136.931931 13872.0 137.400986 2447.0 145.028656 23640.0 147.044708 2780.0 157.029404 15099.0 161.02478 3856.0 163.039246 5510.0 164.927414 17659.0 173.024078 35362.0 185.023956 50888.0 189.019424 9332.0 200.009872 3432.0 201.019333 48385.0 207.291397 2750.0 213.018372 3196.0 214.91394 35353.0 217.014343 12010.0 226.998154 13770.0 228.008682 2957.0 229.013718 66690.0 232.924286 19493.0 244.001144 4835.0 245.008698 34341.0 254.906906 16251.0 254.992279 3341.0 257.00827 26745.0 273.003326 3539.0 283.995941 77167.0 299.990479 62934.0 300.998749 771251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125762 PEPMASS=303.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ellagic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 INCHI=InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H INCHIAUX=AFSDNFLWKVMVRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125762 SCANS=23326 59.450359 2493.0 84.959557 2949.0 111.00798 2497.0 121.028793 2632.0 137.023041 10045.0 145.028732 3653.0 147.044159 3474.0 153.018112 13738.0 157.027924 3165.0 159.065125 4415.0 163.038666 2579.0 164.669327 2340.0 165.017838 3952.0 173.023163 13312.0 175.039322 2649.0 185.023834 5148.0 191.033585 5184.0 201.018234 47105.0 201.052841 7546.0 203.032913 3509.0 212.212814 2878.0 213.017548 8660.0 219.027939 5697.0 229.012985 42424.0 229.048798 17238.0 231.027588 9520.0 241.012405 3616.0 247.023254 48594.0 251.875031 2936.0 256.976593 3911.0 257.007538 107761.0 257.040405 7943.0 259.022797 11134.0 275.017731 73791.0 285.002747 48444.0 285.037628 4411.0 303.012482 317590.0 303.049194 86929.0 303.176025 5151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125763 PEPMASS=231.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3,4-tetrahydrobeta-carboline-3-carbohydrazide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NN=C(O)C1Cc2c([nH]c3ccccc23)CN1 INCHI=InChI=1S/C12H14N4O/c13-16-12(17)10-5-8-7-3-1-2-4-9(7)15-11(8)6-14-10/h1-4,10,14-15H,5-6,13H2,(H,16,17) INCHIAUX=VGJQXDJSNRWOAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125763 SCANS=23327 60.056068 3726.0 67.52961 2401.0 70.040298 89575.0 79.247238 2525.0 82.411453 2742.0 85.03981 2832.0 88.050697 535966.0 89.976624 2741.0 92.39077 4087.0 95.295502 2811.0 97.039871 11067.0 100.050491 2844.0 103.054062 5702.0 105.466377 2401.0 108.963173 2297.0 109.44857 2322.0 115.054222 11077.0 116.674118 2473.0 117.069656 12707.0 118.064827 12213.0 128.049133 3949.0 129.069763 10282.0 130.064835 46603.0 131.07251 4773.0 132.080719 45445.0 134.562805 2936.0 142.065125 19807.0 143.060104 16440.0 143.072845 19808.0 144.080673 2588659.0 145.075653 6222.0 154.051773 5421.0 154.064896 100341.0 155.072464 6262.0 156.067749 12537.0 156.080643 62889.0 157.075058 3961.0 157.088409 5520.0 159.091507 97785.0 160.073502 4646.0 160.087585 24086.0 169.075821 220798.0 170.059845 125532.0 170.084015 3347.0 171.0914 204284.0 172.086365 31170.0 182.059784 29918.0 183.064056 3052.0 184.075439 51549.0 186.102448 21403.0 197.070831 45165.0 199.087402 11868.0 202.097198 58651.0 212.398849 3524.0 214.097153 385032.0 231.082306 3865.0 231.123749 114868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125764 PEPMASS=253.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,3,4-tetrahydrobeta-carboline-3-carbohydrazide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NN=C(O)C1Cc2c([nH]c3ccccc23)CN1 INCHI=InChI=1S/C12H14N4O/c13-16-12(17)10-5-8-7-3-1-2-4-9(7)15-11(8)6-14-10/h1-4,10,14-15H,5-6,13H2,(H,16,17) INCHIAUX=VGJQXDJSNRWOAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125764 SCANS=23328 50.27705 2129.0 56.571819 2466.0 67.04615 2064.0 82.4076 2637.0 92.386276 2169.0 98.984093 13335.0 136.228226 2283.0 161.810318 2177.0 171.63385 2342.0 197.892136 2266.0 226.983551 11582.0 253.022034 10481.0 253.105743 100268.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125765 PEPMASS=345.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=menadione CollisionEnergy:205060 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)c2ccccc2C1=O INCHI=InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 INCHIAUX=MJVAVZPDRWSRRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125765 SCANS=23329 53.03904 10795.0 82.402657 2789.0 91.054367 20331.0 95.049149 4243.0 103.054047 13167.0 105.03344 192555.0 115.054337 34051.0 117.069794 71992.0 118.663162 2520.0 121.028313 13790.0 128.062088 15582.0 129.069717 22490.0 131.049057 10975.0 133.02832 106994.0 135.044128 2706.0 139.844528 2672.0 141.069778 24855.0 143.048965 11844.0 143.085449 6481.0 145.064682 308410.0 147.043884 30359.0 149.023132 55593.0 152.062271 10830.0 153.069885 25277.0 154.077698 11313.0 155.048798 6624.0 155.086136 2771.0 157.065216 26280.0 158.072037 2654.0 159.044098 4178.0 165.069748 10226.0 166.07579 2784.0 169.101578 19442.0 171.043884 4191.0 171.080383 10713.0 173.059677 154457.0 174.067078 11087.0 178.077026 25276.0 179.085495 51537.0 181.064468 42745.0 182.072266 15281.0 197.096008 73251.0 199.07579 5069.0 205.599548 2784.0 215.085129 16920.0 227.084564 6404.0 228.092834 87746.0 229.100037 18400.0 231.080261 11455.0 233.030899 3350.0 239.085129 83197.0 240.092773 57727.0 241.099258 6321.0 242.072083 3229.0 243.07988 4899.0 243.116547 25710.0 245.094788 4732.0 250.075195 3606.0 252.09288 119348.0 253.10083 127551.0 254.108673 14071.0 255.079819 86601.0 255.115417 16537.0 256.08783 101084.0 257.096039 17018.0 259.075409 5230.0 261.088745 3298.0 263.085449 5050.0 265.099701 29685.0 266.072296 3150.0 267.080322 25410.0 268.087769 55467.0 269.095093 5413.0 270.066589 4892.0 271.077423 5265.0 271.110596 49644.0 273.126282 4187.0 280.087128 11814.0 281.095764 154290.0 282.102783 24110.0 283.074615 54654.0 283.111115 23247.0 284.08255 204443.0 285.089874 19760.0 292.085846 4677.0 294.065247 4719.0 295.076904 3366.0 297.090668 14792.0 298.09787 4402.0 299.106018 145371.0 299.144592 4755.0 309.089844 59749.0 310.098114 14087.0 311.070038 23660.0 312.077271 152476.0 317.117218 26826.0 327.100952 484326.0 338.036377 3194.0 345.111267 371513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125766 PEPMASS=343.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=menadione CollisionEnergy:205060 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=CC(=O)c2ccccc2C1=O INCHI=InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 INCHIAUX=MJVAVZPDRWSRRC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125766 SCANS=23330 57.307751 2248.0 58.336109 1893.0 58.90134 2182.0 60.545811 2417.0 67.160698 2781.0 73.376129 2219.0 73.963783 2251.0 77.253899 2043.0 92.391647 3081.0 103.317009 2143.0 104.298508 2738.0 115.055862 4325.0 135.280548 2371.0 142.022064 2464.0 143.050262 5030.0 145.029205 8812.0 169.028946 2674.0 171.044785 12596.0 283.077881 8321.0 310.06369 32379.0 311.070679 21124.0 313.050598 25240.0 325.087708 10061.0 326.058441 13495.0 327.065796 77074.0 327.110107 3137.0 328.073364 121635.0 343.097076 65705.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125767 PEPMASS=291.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-methoxy-6-methyl-5-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyran-3,4-diol CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1OC(C)C(OCc2ccccc2)C(O)C1O INCHI=InChI=1S/C14H20O5/c1-9-13(11(15)12(16)14(17-2)19-9)18-8-10-6-4-3-5-7-10/h3-7,9,11-16H,8H2,1-2H3 INCHIAUX=UKHJYNJLXQXFTI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125767 SCANS=23331 51.359879 1957.0 71.49498 2146.0 111.031288 3951.0 291.120026 75412.0 296.535095 2182.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125768 PEPMASS=420.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-[(5-methyl(2-furyl))carbonyl]-1-benz yl-3-pyrrolin-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccccc2)ccc1O INCHI=InChI=1S/C24H21NO6/c1-14-8-11-18(31-14)22(27)20-21(16-9-10-17(26)19(12-16)30-2)25(24(29)23(20)28)13-15-6-4-3-5-7-15/h3-12,21,26,28H,13H2,1-2H3 INCHIAUX=VVHYQFXVNNVWTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125768 SCANS=23332 51.02388 3126.0 53.03907 18958.0 65.039032 61947.0 65.438637 3501.0 66.515427 3072.0 89.038643 6894.0 91.054413 2498245.0 106.065079 28433.0 109.02845 1684173.0 110.21521 3601.0 117.033493 24628.0 123.141273 2672.0 132.04454 5228.0 133.028458 56455.0 137.059631 47201.0 143.048584 6066.0 145.028442 78309.0 149.059372 4953.0 151.038803 6377.0 161.022461 3720.0 164.070541 40950.0 165.069901 3594.0 173.023056 5454.0 174.067963 29383.0 177.05452 110439.0 179.086334 3142.0 186.05484 6129.0 187.210175 3198.0 202.062302 236174.0 205.049545 63374.0 214.049652 12901.0 217.085831 970044.0 221.044571 19507.0 222.629669 3694.0 225.053177 6349.0 225.090668 23748.0 232.060226 87385.0 260.054932 15034.0 268.095306 15280.0 285.075439 1088327.0 294.112457 4352.0 296.091736 34907.0 310.106995 22238.0 313.070892 53988.0 331.049286 4531.0 332.049652 5124.0 338.101654 584638.0 349.057098 3465.0 356.110992 33960.0 374.060089 6015.0 377.922424 3081.0 420.141693 19479.0 428.148102 3010.0 440.493317 3299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125769 PEPMASS=235.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Dideoxyuridine CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CCC(CO)O1 INCHI=InChI=1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6?,8-/m1/s1 INCHIAUX=BTOTXLJHDSNXMW-QFSRMBNQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125769 SCANS=23333 53.939461 2866.0 54.92186 1944.0 58.96093 18931.0 61.01107 32495.0 63.9916 2154.0 73.947861 2449.0 79.021461 34211.0 82.394478 3133.0 99.98661 4385.0 123.04158 52707.0 135.016418 285607.0 156.97406 9641.0 174.98497 69227.0 181.916122 3563.0 188.705399 2376.0 211.927353 10007.0 214.315033 2545.0 216.977448 12695.0 234.951187 156627.0 234.987915 139971.0 235.068604 194878.0 235.169785 8429.0 252.961609 9004.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125770 PEPMASS=211.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-Dideoxyuridine CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1CCC(CO)O1 INCHI=InChI=1S/C9H12N2O4/c12-5-6-1-2-8(15-6)11-4-3-7(13)10-9(11)14/h3-4,6,8,12H,1-2,5H2,(H,10,13,14)/t6?,8-/m1/s1 INCHIAUX=BTOTXLJHDSNXMW-QFSRMBNQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125770 SCANS=23334 52.99461 2005.0 53.429279 1842.0 68.995468 1862.0 75.09346 1883.0 75.215408 1823.0 85.764229 2110.0 108.045639 2166.0 122.970131 8893.0 136.226303 2283.0 138.964966 12802.0 139.656006 2386.0 140.574707 2090.0 144.877472 2207.0 146.692169 1868.0 154.960022 11253.0 166.959778 4616.0 168.066315 3235.0 182.954742 15535.0 210.90564 2704.0 210.949692 5175.0 215.298126 2164.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125771 PEPMASS=126.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-thiouracil CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccnc(S)n1 INCHI=InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) INCHIAUX=ZEMGGZBWXRYJHK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125771 SCANS=23335 56.554989 2200.0 57.944149 2721.0 57.975262 1539446.0 82.989616 2927.0 84.864799 2385.0 104.290741 2221.0 116.255379 2098.0 116.966797 2133.0 126.905113 4199.0 126.997383 257764.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125772 PEPMASS=423.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(tert-butyl)-2-bromophenyl 3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2Br)cc(OC)c1OC INCHI=InChI=1S/C20H23BrO5/c1-20(2,3)13-7-8-15(14(21)11-13)26-19(22)12-9-16(23-4)18(25-6)17(10-12)24-5/h7-11H,1-6H3 INCHIAUX=PIRYAOHTGGGBRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125772 SCANS=23336 50.838772 2941.0 53.039051 65888.0 55.01828 4901.0 55.054741 4305.0 55.977669 2650.0 57.070431 16389.0 60.38142 2593.0 60.805679 3001.0 61.73991 2595.0 64.442017 2714.0 64.679192 2863.0 65.038872 28526.0 66.046768 5621.0 67.05442 12708.0 68.997467 3762.0 69.033813 5324.0 75.044144 7315.0 77.038963 4263.0 78.046547 4746.0 79.054466 141898.0 81.033653 114206.0 81.070068 80846.0 82.041389 3763.0 82.945023 7183.0 83.049309 4955.0 90.97686 5930.0 91.05442 26589.0 92.026001 5402.0 93.033722 6792.0 94.041397 24681.0 95.049217 29818.0 96.056976 72517.0 105.069641 41484.0 107.01268 3464.0 107.049187 15950.0 108.057022 24914.0 109.028473 22381.0 109.064659 89135.0 111.043617 3524.0 111.080223 34583.0 113.023216 19468.0 113.059349 21385.0 119.085327 17409.0 120.093277 31613.0 121.028397 17346.0 122.036201 91342.0 123.043793 12989.0 124.041443 3217.0 124.051826 153645.0 128.046677 24839.0 133.064636 13607.0 137.023102 41140.0 139.075195 239350.0 141.017868 36409.0 143.070648 4457.0 148.087845 12041.0 151.038773 43325.0 152.046585 353758.0 156.041351 62495.0 156.96434 3838.0 167.069855 3517.0 180.04071 3722.0 184.037003 25965.0 185.080368 21766.0 195.064972 2575026.0 198.938278 13799.0 198.974075 21751.0 199.010696 5667.0 216.984695 4533.0 255.000931 581031.0 415.082184 3932.0 423.078674 115987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125773 PEPMASS=474.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromo-2-fluorophenyl)acet amide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21BrFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=FLGRUVCAARKLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125773 SCANS=23337 54.702961 2862.0 65.025169 2995.0 72.044746 140589.0 72.081093 12151.0 73.949539 3133.0 80.378128 3318.0 86.096642 125286.0 92.371407 4977.0 95.012413 3747.0 100.075706 430599.0 105.057243 3660.0 126.461517 3016.0 128.049591 12545.0 130.065155 93365.0 132.044739 3868.0 133.052078 53321.0 143.07312 12387.0 144.080063 3209.0 146.06015 13632.0 155.060272 71432.0 156.044907 24662.0 156.067551 3908.0 156.080963 3609.0 157.052658 26801.0 158.060013 115360.0 158.096146 57180.0 161.047058 12151.0 169.076965 3531.0 174.055161 5581.0 183.091507 15470.0 184.099396 144040.0 185.106613 21865.0 186.054779 35917.0 199.049637 6033.0 201.065231 4956.0 201.101166 26145.0 213.138458 14178.0 216.089111 88967.0 227.080917 39080.0 228.088455 6377.0 229.096329 10947.0 229.133041 19059.0 245.128113 347528.0 257.095459 4909.0 257.12796 373640.0 285.122986 1138912.0 298.154694 18600.0 362.388519 2886.0 389.146667 25169.0 441.405182 2889.0 459.995392 2978.0 474.057343 15368.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125774 PEPMASS=472.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromo-2-fluorophenyl)acet amide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21BrFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=FLGRUVCAARKLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125774 SCANS=23338 56.40398 2639.0 62.87923 3085.0 76.024719 3088.0 78.918648 689563.0 82.421791 3371.0 92.401077 2992.0 100.981087 2621.0 109.15696 2620.0 111.857224 2646.0 128.050552 190042.0 130.066559 11547.0 131.03746 5393.0 142.066666 5288.0 144.045517 71005.0 144.082718 4199.0 146.061249 28984.0 155.038437 3795.0 156.045532 49222.0 157.053345 63376.0 157.067123 3417.0 158.061264 3262.0 169.041382 4186.0 172.040405 52982.0 174.05629 19936.0 183.032562 3794.0 184.040405 187166.0 187.95166 61014.0 196.063797 4714.0 200.036514 3633.0 208.542755 12382.0 215.082794 15407.0 215.119278 6454.0 225.103195 4355.0 229.134888 12739.0 241.099609 5364.0 243.113876 214341.0 257.129517 29400.0 259.108795 12449.0 268.110168 16102.0 283.108429 31713.0 320.6875 2763.0 324.996979 4531.0 345.045898 3232.0 375.126129 3416.0 396.03653 4373.0 424.067413 35470.0 452.061707 526298.0 472.067902 507728.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125775 PEPMASS=496.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[4-(N,N-diethylcarbamoyl)-2-oxohydroquinolyl]-N-(4-bromo-2-fluorophenyl)acet amide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cc(=O)n(CC(O)=Nc2ccc(Br)cc2F)c2ccccc12 INCHI=InChI=1S/C22H21BrFN3O3/c1-3-26(4-2)22(30)16-12-21(29)27(19-8-6-5-7-15(16)19)13-20(28)25-18-10-9-14(23)11-17(18)24/h5-12H,3-4,13H2,1-2H3,(H,25,28) INCHIAUX=FLGRUVCAARKLFX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125775 SCANS=23339 58.31974 2296.0 67.136757 2407.0 68.197479 2283.0 68.230766 2657.0 71.179604 2439.0 72.133537 2330.0 77.521629 2689.0 80.170097 2397.0 133.409882 2598.0 234.947769 3146.0 255.178879 2671.0 389.148682 3655.0 424.98938 4399.0 448.534332 2712.0 496.063721 861096.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125776 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-DL-tryptophan CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125776 SCANS=23340 50.71907 5243.0 57.1548 6006.0 67.95842 5306.0 73.941711 7010.0 74.024452 11249.0 94.090439 6877.0 94.416321 5857.0 103.055458 9111.0 105.070213 9167.0 106.065598 75733.0 107.04895 7211.0 115.054512 70487.0 117.057602 26329.0 120.081017 8926.0 130.065552 47113.0 130.63443 6558.0 131.049606 36865.0 132.081085 91622.0 133.052612 14558.0 133.064682 10711.0 134.060226 931714.0 142.065659 8349.0 142.353714 5884.0 144.05452 8401.0 144.693588 6883.0 146.060211 75538.0 148.075745 103635.0 158.06015 232463.0 159.067993 143758.0 160.040985 9570.0 160.075729 328488.0 162.055038 1409625.0 175.086716 103366.0 185.369324 6227.0 186.055038 160378.0 204.065674 1755695.0 210.556427 5894.0 221.092697 49424.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125777 PEPMASS=219.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-DL-tryptophan CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125777 SCANS=23341 61.067471 2162.0 63.659679 2426.0 65.395401 2314.0 72.009064 46407.0 72.183708 2349.0 74.024658 190767.0 82.399979 2187.0 92.378777 3731.0 104.050682 3953.0 104.285118 3169.0 113.488663 2163.0 118.965912 3344.0 124.04052 2726.0 128.622772 2527.0 130.06601 2829.0 131.038223 20390.0 132.033997 5014.0 132.04567 371905.0 144.045685 552670.0 146.061935 3744.0 146.961456 4411.0 154.947937 16770.0 157.053864 17177.0 158.06131 77227.0 160.041733 2472.0 172.941666 4941.0 172.958145 9249.0 173.071991 4205.0 175.088242 19540.0 202.050919 11516.0 219.07782 439268.0 233.348724 2533.0 237.087982 10123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125778 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125778 SCANS=23342 55.018661 10929.0 57.034241 16079.0 66.813873 7614.0 69.034058 13832.0 73.029137 9223.0 85.028503 12404.0 99.172073 6880.0 104.219963 7522.0 109.051132 17565.0 110.03524 115763.0 117.595734 6797.0 128.045486 51349.0 134.046539 12324.0 135.030182 241756.0 139.050751 7025.0 152.056732 5435811.0 153.040634 394461.0 179.581619 7426.0 200.145493 7489.0 225.423904 7874.0 284.098358 15454.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125779 PEPMASS=282.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125779 SCANS=23343 51.992329 4311.0 55.156811 3890.0 66.00943 16305.0 66.740936 4058.0 70.692039 3849.0 75.802681 3622.0 82.040932 46988.0 82.392792 4455.0 92.374969 3521.0 102.118683 4008.0 107.036331 149185.0 108.020393 259972.0 118.652199 4417.0 126.030983 248277.0 133.015747 1099677.0 144.555191 4130.0 150.042267 2565835.0 151.026062 23220.0 164.058533 5319.0 282.084534 974835.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125780 PEPMASS=255.174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ST013886 CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCC3c4ccc(O)cc4CCC3C1CCC2O INCHI=InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3 INCHIAUX=VOXZDWNPVJITMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125780 SCANS=23344 55.054821 14396.0 56.965279 2731.0 65.039177 3177.0 66.825363 2286.0 67.054588 135503.0 69.070297 33703.0 71.491913 2227.0 73.569702 2442.0 73.939713 2568.0 79.054581 12357.0 81.070107 62658.0 84.642807 2558.0 84.959686 4525.0 91.054131 24269.0 93.070099 17024.0 95.07856 4671.0 95.085571 138920.0 98.984543 2887.0 103.054443 3138.0 104.270203 2699.0 105.069946 46344.0 107.048897 41117.0 107.085564 4191.0 109.101173 134838.0 111.116798 4127.0 115.054123 13305.0 117.069748 13519.0 118.635162 3078.0 119.085793 2778.0 121.064697 17125.0 123.116737 10683.0 129.069748 6199.0 131.049088 29073.0 131.085541 95343.0 133.064758 710562.0 135.018753 2806.0 135.116562 16590.0 136.185333 3265.0 141.069824 49809.0 144.056885 88792.0 145.064697 131982.0 147.079926 37853.0 157.064667 15423.0 159.080414 1931416.0 161.095734 12334.0 169.076096 28473.0 173.096069 44297.0 185.095901 12743.0 199.111267 19009.0 213.129059 2677.0 255.173996 800222.0 260.917603 2531.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125781 PEPMASS=518.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquino lylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-21-9-10-25-26(15-21)37-14-13-36-25)18-32-24-8-4-3-7-22(24)23(16-28(32)34)29(35)31-12-11-19-5-1-2-6-20(19)17-31/h1-10,15-16H,11-14,17-18H2,(H,30,33) INCHIAUX=NMCMVEXMLSARCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125781 SCANS=23345 63.431549 2575.0 66.738731 2742.0 69.774643 2932.0 78.150642 2736.0 131.670135 2406.0 131.876602 2488.0 168.85704 2711.0 175.238937 3039.0 343.831573 2842.0 429.364075 3260.0 443.095764 2875.0 478.178589 3292.0 480.0289 3142.0 500.15683 4098.0 518.168274 1455837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125782 PEPMASS=496.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquino lylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-21-9-10-25-26(15-21)37-14-13-36-25)18-32-24-8-4-3-7-22(24)23(16-28(32)34)29(35)31-12-11-19-5-1-2-6-20(19)17-31/h1-10,15-16H,11-14,17-18H2,(H,30,33) INCHIAUX=NMCMVEXMLSARCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125782 SCANS=23346 56.807899 2841.0 79.423401 2539.0 82.390381 3302.0 105.070061 3603.0 115.054039 4964.0 117.069908 17287.0 121.062622 2462.0 121.827942 2848.0 128.04982 3152.0 130.06517 115747.0 132.080811 47328.0 133.051743 3807.0 142.065399 4069.0 144.079971 2795.0 146.059723 5221.0 146.096512 37856.0 151.063126 9154.0 158.060104 122095.0 160.075638 116401.0 170.786835 3072.0 186.054901 49590.0 191.529617 2601.0 199.049988 5701.0 202.574921 2524.0 265.280579 2946.0 271.122314 5390.0 273.138428 3725.0 286.443451 2714.0 289.132446 3755.0 305.127899 68008.0 314.246185 2997.0 317.128174 53891.0 345.123169 312541.0 346.124939 4440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125783 PEPMASS=494.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquino lylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-21-9-10-25-26(15-21)37-14-13-36-25)18-32-24-8-4-3-7-22(24)23(16-28(32)34)29(35)31-12-11-19-5-1-2-6-20(19)17-31/h1-10,15-16H,11-14,17-18H2,(H,30,33) INCHIAUX=NMCMVEXMLSARCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125783 SCANS=23347 60.54134 2874.0 73.958229 3125.0 92.384628 3292.0 116.050659 13028.0 122.024643 11311.0 126.568741 2715.0 128.050827 34188.0 130.066177 15810.0 142.066055 17021.0 144.045486 28322.0 149.011948 2556.0 156.045471 10978.0 157.053238 10142.0 158.061111 50283.0 168.04541 10438.0 172.040314 6126.0 183.173447 2757.0 184.040192 30177.0 186.056091 89967.0 193.205994 2840.0 230.241699 2664.0 249.449921 2597.0 257.620514 2415.0 275.120056 12939.0 303.114532 27001.0 317.130066 80175.0 319.109924 17778.0 343.109222 25623.0 494.172485 208087.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125784 PEPMASS=540.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquino lylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(c1cc(=O)n(CC(O)=Nc2ccc3c(c2)OCCO3)c2ccccc12)N1CCc2ccccc2C1 INCHI=InChI=1S/C29H25N3O5/c33-27(30-21-9-10-25-26(15-21)37-14-13-36-25)18-32-24-8-4-3-7-22(24)23(16-28(32)34)29(35)31-12-11-19-5-1-2-6-20(19)17-31/h1-10,15-16H,11-14,17-18H2,(H,30,33) INCHIAUX=NMCMVEXMLSARCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125784 SCANS=23348 50.122421 2377.0 80.70388 2376.0 87.181 3038.0 87.246902 2487.0 97.960159 2693.0 99.490021 2533.0 139.047363 2485.0 144.046249 3154.0 158.061462 13271.0 160.380981 2852.0 185.414276 3062.0 186.056015 3884.0 195.550186 2711.0 212.94072 2521.0 215.43811 2418.0 247.330887 2764.0 303.115753 3947.0 306.183105 3244.0 328.960846 2650.0 372.864044 2902.0 494.172546 43845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125785 PEPMASS=466.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C23H22BrN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=OKPNFQBZCFTNGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125785 SCANS=23349 60.550339 3208.0 61.987862 31641.0 73.204552 2706.0 73.966713 2801.0 78.918648 129749.0 84.684937 2802.0 123.770943 3011.0 128.050644 286390.0 131.037567 4071.0 142.066208 12300.0 144.045364 48729.0 146.061356 27254.0 156.045792 63049.0 157.038925 3533.0 157.053253 93106.0 158.024811 5552.0 158.061081 3836.0 169.961227 58458.0 172.040436 78336.0 174.055801 15680.0 176.036423 9835.0 180.6241 3376.0 183.03183 4433.0 184.040405 252541.0 185.047836 12374.0 202.05069 4733.0 209.908432 5259.0 216.480225 3036.0 225.139343 3578.0 226.124222 3621.0 227.118988 40880.0 237.103882 20665.0 241.135269 32166.0 243.114151 15595.0 255.113998 269306.0 269.129395 88087.0 271.108978 43336.0 295.108734 98096.0 336.086548 2703.0 428.118011 25470.0 430.118469 21997.0 466.077087 757508.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125786 PEPMASS=468.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C23H22BrN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=OKPNFQBZCFTNGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125786 SCANS=23350 69.070328 20989.0 82.397507 2738.0 84.080872 5518.0 98.096451 58356.0 104.286201 3736.0 112.075577 68034.0 128.049988 4000.0 130.065186 11872.0 130.895554 2731.0 156.044907 2879.0 158.059738 20960.0 169.076233 9556.0 186.054688 38944.0 208.302475 10418.0 208.324112 3484.0 213.065277 4277.0 225.138367 24008.0 231.527573 3080.0 241.133804 11833.0 257.128174 130247.0 269.128113 205905.0 297.122833 316044.0 310.155121 5067.0 377.182159 2519.0 468.084625 29467.0 468.587189 3080.0 477.093414 3234.0 488.593933 3109.0 574.069336 2929.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125787 PEPMASS=490.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C23H22BrN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=OKPNFQBZCFTNGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125787 SCANS=23351 56.965221 4743.0 67.059273 2462.0 81.779358 2640.0 92.375458 3385.0 104.286079 4237.0 111.086739 2826.0 112.075508 3856.0 130.464722 2723.0 136.207504 3291.0 234.043839 4749.0 257.128845 10968.0 297.994812 2608.0 329.040344 3078.0 355.988373 2726.0 394.866547 2511.0 458.10672 2675.0 469.084412 16549.0 469.583984 15230.0 470.083038 10585.0 474.028168 2610.0 478.092163 10550.0 478.588135 11203.0 479.094513 3866.0 489.598175 4856.0 490.072662 673960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125788 PEPMASS=512.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-(4-bromophenyl)-2-[2-oxo-4-(piperidylcarbonyl)hydroquinolyl]acetamide CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1 INCHI=InChI=1S/C23H22BrN3O3/c24-16-8-10-17(11-9-16)25-21(28)15-27-20-7-3-2-6-18(20)19(14-22(27)29)23(30)26-12-4-1-5-13-26/h2-3,6-11,14H,1,4-5,12-13,15H2,(H,25,28) INCHIAUX=OKPNFQBZCFTNGM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125788 SCANS=23352 51.50922 2357.0 53.50375 2598.0 78.91893 3114.0 118.67527 3874.0 128.050659 9861.0 132.889755 2412.0 157.998108 3052.0 184.040848 4988.0 194.303223 2747.0 255.113983 5160.0 448.037659 2700.0 466.076874 31015.0 517.287537 2429.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125789 PEPMASS=168.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CARBAZOLE CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ccc2c(c1)[nH]c1ccccc12 INCHI=InChI=1S/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H INCHIAUX=UJOBWOGCFQCDNV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125789 SCANS=23353 55.934761 3198.0 56.965179 5506.0 57.388168 2469.0 65.935699 2324.0 67.935028 2985.0 71.952072 5478.0 73.588112 2208.0 78.863647 2537.0 81.999893 2463.0 84.959892 317911.0 85.963226 74279.0 88.968353 3622.0 92.357262 3135.0 102.970123 45871.0 103.973534 10623.0 113.963013 2493.0 120.980743 11323.0 122.969032 4125.0 125.986107 14703.0 126.955566 12431.0 128.950485 5875.0 140.951447 3478.0 142.220795 2235.0 143.996841 6205.0 144.96579 17761.0 145.000473 5519.0 146.961395 2695.0 162.692871 2533.0 167.072922 316176.0 167.520477 2998.0 168.080719 3682049.0 211.832535 3473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125790 PEPMASS=199.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SYRINGIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)cc(OC)c1O INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125790 SCANS=23354 51.023411 10656.0 53.00275 3055.0 53.039101 129783.0 55.018318 23599.0 55.054619 3069.0 56.96526 51938.0 57.168251 2418.0 61.011051 12246.0 65.038963 83932.0 67.054642 72331.0 68.99733 2902.0 69.033974 3480.0 72.044792 12691.0 74.096733 77012.0 74.975441 3087.0 77.003548 2711.0 77.038887 4921.0 79.021553 76025.0 80.514351 2303.0 81.033791 24754.0 82.041634 9955.0 83.085777 4923.0 84.95974 25667.0 85.028526 10029.0 86.003922 3816.0 92.025864 2863.0 93.033669 23854.0 95.049232 444891.0 97.007751 4905.0 97.028473 32790.0 97.06472 3661.0 100.075691 19897.0 102.970123 4242.0 104.050949 2528.0 105.045197 18481.0 107.013657 2671.0 108.020264 5420.0 109.028954 4907.0 109.064903 3006.0 110.036324 39256.0 111.043907 27439.0 120.020767 12542.0 121.028481 49743.0 123.044006 231675.0 125.003242 8458.0 125.023354 293334.0 125.241577 2978.0 129.497986 3142.0 134.978455 34200.0 137.022812 6035.0 138.031067 11028.0 139.039154 14626.0 140.046844 2030935.0 142.076889 3048.0 145.024719 4906.0 146.517838 3103.0 148.015625 2432.0 149.023376 9944.0 152.949936 2983.0 152.989441 42093.0 154.029846 14057.0 155.07019 365807.0 159.006409 20334.0 166.02626 17163.0 167.033646 33022.0 170.962021 2659.0 170.998276 6295.0 173.080734 28458.0 174.985565 4238.0 175.984451 11513.0 180.983337 4425.0 181.049637 155241.0 184.035904 4512.0 199.05957 56686.0 199.180695 24768.0 204.749374 2647.0 214.01503 20296.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125791 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SYRINGIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)cc(OC)c1O INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125791 SCANS=23355 65.002907 21728.0 67.018669 4828.0 68.99791 2752.0 81.034309 2991.0 89.003387 43333.0 91.018837 20041.0 92.997917 2864.0 95.013924 170672.0 97.029602 24522.0 104.275597 2839.0 106.006203 35102.0 111.00898 15132.0 112.988136 3239.0 120.993423 2884.0 121.029648 294132.0 123.008942 866494.0 127.004044 4835.0 136.017242 3401.0 136.988205 14303.0 137.024246 11097.0 137.995987 2964.0 138.032364 158361.0 139.003998 19524.0 147.103836 2059.0 150.915237 2647.0 153.019394 4028.0 153.055878 196418.0 154.02681 4408.0 166.998749 572231.0 169.014069 13334.0 181.01445 17318.0 182.022278 843085.0 197.0457 388396.0 210.512909 4703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125792 PEPMASS=181.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=SYRINGIC ACID CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)cc(OC)c1O INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125792 SCANS=23356 51.90073 2389.0 53.002739 2598.0 53.039131 24650.0 54.046719 2701.0 55.01828 13533.0 56.965271 241999.0 57.033821 3324.0 61.01099 3785.0 62.010132 2448.0 62.014259 2646.0 65.039017 246036.0 67.054642 100744.0 68.997581 6221.0 69.033867 32127.0 69.07029 3023.0 70.942123 5760.0 71.952148 37392.0 72.937401 2756.0 74.975937 3193.0 75.594017 2341.0 77.038887 3140.0 79.021744 5182.0 79.054649 13527.0 80.618912 2752.0 81.017326 3500.0 81.033653 12776.0 82.005211 4340.0 82.041603 113840.0 82.386864 2944.0 84.959938 1384846.0 85.02861 136486.0 85.034523 4716.0 88.952278 3159.0 90.947678 3207.0 92.025642 4303.0 92.365402 3354.0 93.033539 41349.0 94.017487 5057.0 95.00666 3168.0 95.013077 3860.0 95.049423 21131.0 97.028267 10897.0 97.064842 57597.0 97.991318 32659.0 98.002243 3161.0 99.044533 2999.0 101.023079 3563.0 102.970238 178991.0 103.023392 2536.0 105.045547 2854.0 106.640373 2611.0 107.006889 6208.0 107.510727 11828.0 108.013603 3213.0 108.020737 65437.0 109.004631 16569.0 110.036209 101405.0 111.044083 32423.0 111.968307 5573.0 114.031128 10323.0 115.004936 2679.0 116.001892 17077.0 116.012039 9510.0 116.516502 32340.0 116.971573 4739.0 118.009598 3810.0 120.020554 10825.0 120.980766 34812.0 121.00386 3104.0 121.028633 53643.0 121.038597 4925.0 122.940697 3760.0 123.007561 41333.0 124.028358 3907.0 125.059853 46228.0 125.521461 12058.0 125.986038 13996.0 127.00296 3308.0 128.024399 3610.0 130.009964 13373.0 134.97879 26444.0 135.536011 5308.0 137.022964 6143.0 138.031021 66151.0 139.962799 3430.0 142.014038 2988.0 142.026108 69809.0 143.997284 3989.0 146.022888 31961.0 147.950531 2918.0 152.950851 5734.0 152.989304 20479.0 157.011078 11516.0 157.049576 3218.0 157.974426 2814.0 158.013931 10911.0 158.032623 2927.0 159.613403 2736.0 162.973557 100465.0 166.025925 9896.0 170.020691 4385.0 171.065308 35831.0 174.984512 3851.0 175.984802 4899.0 180.984238 262889.0 181.049484 869908.0 182.052979 22014.0 185.367859 3022.0 198.994919 27598.0 203.999878 16045.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125793 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SYRINGIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)cc(OC)c1O INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125793 SCANS=23357 56.33094 2026.0 60.158989 2123.0 63.28854 2015.0 91.018898 1921.0 95.013878 26965.0 97.029312 3375.0 121.029739 20201.0 123.008919 150243.0 136.20195 2455.0 138.032486 17450.0 139.004608 2306.0 153.056015 10277.0 157.959854 3072.0 166.998734 93634.0 182.022232 107982.0 182.040497 3891.0 197.045746 31499.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125794 PEPMASS=310.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 INCHI=InChI=1S/C15H9Cl3O/c16-12-5-2-11(3-6-12)15(19)8-4-10-1-7-13(17)9-14(10)18/h1-9H/b8-4+ INCHIAUX=GSQGUMFXFLWUJU-XBXARRHUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125794 SCANS=23358 51.02129 2304.0 51.023651 14188.0 75.023277 3657.0 83.898567 2858.0 84.77375 2573.0 86.999901 32381.0 92.371628 2776.0 104.275703 2966.0 113.015213 3097.0 126.96817 2682.0 129.010162 11661.0 130.042145 4706.0 130.05722 2735.0 135.995804 2670.0 136.007599 140148.0 137.015213 27600.0 138.99472 424968.0 139.005539 27269.0 146.976532 13053.0 153.008286 2805.0 158.976395 5049.0 163.005997 2669.0 165.0103 28769.0 170.97644 671562.0 174.97113 39080.0 182.976517 4839.0 185.383392 2834.0 198.971359 576026.0 209.826126 3818.0 209.845398 5013.0 212.002853 6403.0 212.038849 16815.0 213.045685 3938.0 223.031006 3322.0 240.034164 3355.0 241.040359 25158.0 250.811356 2322.0 260.985718 2964.0 275.002411 83793.0 276.008942 18624.0 292.967712 20251.0 295.956238 3176.0 310.978882 883684.0 311.217133 19006.0 311.254364 66157.0 311.292572 4707.0 471.107147 2681.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125795 PEPMASS=217.102 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Tschimganidin CollisionEnergy:205060 [M+2Na]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OC2CC(C)=CCCC(C)=CC(O)C2C(C)C)ccc1O INCHI=InChI=1S/C23H32O5/c1-14(2)22-19(25)11-15(3)7-6-8-16(4)12-21(22)28-23(26)17-9-10-18(24)20(13-17)27-5/h8-11,13-14,19,21-22,24-25H,6-7,12H2,1-5H3/b15-11+,16-8?/t19-,21+,22-/m1/s1 INCHIAUX=OLJDCWYDXLXFJK-YKAHSWEGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125795 SCANS=23359 66.304489 1924.0 80.266243 2368.0 92.377541 3325.0 104.285988 2600.0 126.375427 2134.0 162.02626 2378.0 168.953735 2227.0 217.104492 723052.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125796 PEPMASS=209.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125796 SCANS=23360 53.039131 5744.0 56.965229 6427.0 61.011211 14301.0 68.168327 2725.0 71.013046 6483.0 72.93766 4134.0 74.02401 305176.0 74.621078 2609.0 84.960022 10861.0 88.039467 28511.0 91.054413 39734.0 92.049507 16182.0 94.065262 1080528.0 99.000488 5406.0 99.00769 150867.0 102.74688 2629.0 104.049431 98842.0 104.269073 2958.0 116.034653 4948.0 117.056923 12996.0 118.065086 470071.0 120.044403 431916.0 120.058243 2991.0 122.06031 6261.0 128.049255 6547.0 131.002304 3284.0 132.044418 183986.0 134.919662 5157.0 136.075729 367200.0 146.060074 888839.0 149.011627 9683.0 150.054977 183036.0 150.951111 17868.0 163.086517 85655.0 164.070694 51489.0 167.917908 4624.0 167.953644 4361.0 168.925812 3257.0 168.96196 4320.0 172.094711 2952.0 174.054962 335491.0 185.927582 31975.0 185.946548 5512.0 186.935333 5493.0 192.065399 584198.0 203.918167 4313.0 203.93837 96256.0 208.943619 15796.0 209.092331 55727.0 226.954025 28446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125797 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15) INCHIAUX=YGPSJZOEDVAXAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125797 SCANS=23361 63.606178 2118.0 75.002769 2180.0 92.380966 2275.0 104.283798 1930.0 108.660393 1970.0 118.066673 4676.0 118.993652 14968.0 123.757149 1996.0 128.050674 10891.0 131.038086 9269.0 144.045654 70655.0 146.061401 26085.0 162.982986 12175.0 172.039825 4001.0 190.051483 37201.0 250.766586 2021.0 353.696564 1983.0 395.175293 2071.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125798 PEPMASS=215.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-chloro-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C2CC3C(OC(=O)C31)C2Cl INCHI=InChI=1S/C9H9ClO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12) INCHIAUX=ZCJNJGNVUGMXST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125798 SCANS=23362 53.746601 1913.0 77.786278 2068.0 79.04068 1950.0 79.988541 1939.0 92.374184 2392.0 122.894402 3456.0 136.203842 2464.0 144.009308 4720.0 157.863022 10219.0 215.010468 48287.0 215.090881 2690.0 219.539963 2058.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125799 PEPMASS=431.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="9-chloro-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic acid CollisionEnergy:205060" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C2CC3C(OC(=O)C31)C2Cl INCHI=InChI=1S/C9H9ClO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12) INCHIAUX=ZCJNJGNVUGMXST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125799 SCANS=23363 71.763344 2350.0 80.037613 2452.0 92.376259 2769.0 104.283272 2306.0 104.716057 2564.0 118.649857 2830.0 146.672363 2498.0 215.012115 85384.0 218.581482 2709.0 408.158508 2365.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125800 PEPMASS=217.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="9-chloro-4-oxo-5-oxatricyclo[4.2.1.0<3,7>]nonane-2-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1C2CC3C(OC(=O)C31)C2Cl INCHI=InChI=1S/C9H9ClO4/c10-6-2-1-3-5(4(2)8(11)12)9(13)14-7(3)6/h2-7H,1H2,(H,11,12) INCHIAUX=ZCJNJGNVUGMXST-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125800 SCANS=23364 55.93486 31518.0 65.039017 9114.0 71.929626 3064.0 72.937553 12067.0 79.054611 3931.0 90.947868 10994.0 91.054359 488454.0 102.947693 2733.0 104.275703 2684.0 109.064491 2893.0 113.963737 4049.0 118.643669 2562.0 127.030823 102041.0 128.950897 20910.0 146.961182 11496.0 157.966217 2261.0 164.380692 2084.0 175.977203 3338.0 211.577972 2776.0 217.026031 243198.0 217.105225 8414.0 235.037094 2240.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125801 PEPMASS=244.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[(2,4,5-trimethoxyphenyl)methylene]methane-1,1-dicarbonitrile CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(OC)cc1C=C(C#N)C#N INCHI=InChI=1S/C13H12N2O3/c1-16-11-6-13(18-3)12(17-2)5-10(11)4-9(7-14)8-15/h4-6H,1-3H3 INCHIAUX=FKXBJORZHOGQRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125801 SCANS=23365 50.243359 2338.0 56.965279 19867.0 57.070461 5955.0 62.060551 4934.0 68.99762 2773.0 71.122322 2287.0 74.303612 2435.0 82.397751 2330.0 89.038986 3023.0 91.054581 4821.0 92.376747 3613.0 104.049088 3203.0 104.284363 2961.0 113.256203 2537.0 114.033997 3702.0 116.049606 23965.0 117.021072 3022.0 118.065323 5814.0 123.044228 4614.0 127.0168 3777.0 128.03714 9934.0 128.049332 12921.0 130.052719 20278.0 131.036423 3533.0 131.060394 2925.0 132.0448 11180.0 133.039642 3423.0 136.021698 9938.0 136.184525 2490.0 137.960922 2468.0 140.018234 3730.0 141.044632 32405.0 142.052704 17456.0 143.060059 19948.0 144.043655 6012.0 145.010513 6382.0 145.075958 3399.0 146.060059 35523.0 147.043182 3279.0 152.522308 28481.0 154.015457 48955.0 155.060959 2773.0 157.970047 2924.0 158.047455 327895.0 159.031479 10092.0 159.055298 19452.0 160.039841 29266.0 161.527176 125835.0 162.042404 2701.0 163.02034 19683.0 164.029556 12019.0 165.524002 10817.0 169.039154 50353.0 170.532578 51950.0 171.055191 104276.0 171.541412 20798.0 172.039536 5175.0 173.034348 29433.0 173.070877 193937.0 174.055161 15893.0 178.043747 41644.0 179.538528 2834.0 180.546844 60962.0 182.040558 5992.0 183.050888 11360.0 184.024902 2590.0 184.543472 2873.0 186.042282 88821.0 187.050095 19000.0 189.552139 84862.0 192.054718 25413.0 198.042084 57005.0 198.558014 15475.0 199.048813 3194.0 201.065765 666993.0 202.051636 3947.0 203.563446 3571.0 212.567856 4467.0 214.036575 24293.0 229.060654 544967.0 230.068176 12671.0 244.084137 810882.0 244.263535 46211.0 275.768188 2545.0 308.459015 2793.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125802 PEPMASS=339.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-(2H-benzo[3,4-d]1,3-dioxolan-5-ylmethylene)-3-(3-nitrophenyl)isoxazol-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1ON=C(c2cccc([N+](=O)[O-])c2)C1=Cc1ccc2c(c1)OCO2 INCHI=InChI=1S/C17H10N2O6/c20-17-13(6-10-4-5-14-15(7-10)24-9-23-14)16(18-25-17)11-2-1-3-12(8-11)19(21)22/h1-8H,9H2/b13-6- INCHIAUX=CUSVTLLDOCQKAB-MLPAPPSSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125802 SCANS=23366 53.039131 4013.0 63.023281 4159.0 65.038803 9879.0 68.997261 6194.0 76.974983 2429.0 77.03904 18810.0 81.033684 2982.0 89.038658 80165.0 91.041687 5436.0 91.054237 26860.0 92.025787 3600.0 104.049881 4663.0 104.286003 3604.0 105.033386 60607.0 111.044083 5121.0 117.033257 37310.0 133.02829 59446.0 135.031403 163041.0 135.043625 10944.0 136.015228 50970.0 147.043823 31753.0 148.039017 35149.0 149.023392 6238.0 149.034454 141770.0 150.004837 4026.0 150.018417 101265.0 150.030838 4401.0 152.062378 13630.0 153.042297 3193.0 160.01506 2663.0 161.023224 16218.0 163.03833 3491.0 165.070114 9822.0 167.044815 16205.0 167.072632 11649.0 168.055893 4551.0 174.018539 13249.0 178.064682 20716.0 179.073059 17838.0 180.08107 3034.0 190.064911 27395.0 191.033875 6070.0 191.073044 55513.0 192.056396 2642.0 192.080521 15363.0 193.088577 3217.0 194.059601 11753.0 202.063812 2491.0 204.078857 3426.0 206.059387 19267.0 207.067825 22439.0 208.075455 5233.0 210.054993 6224.0 211.062439 10364.0 219.067291 5280.0 220.075211 12093.0 222.055511 4760.0 223.062088 4303.0 224.069199 3447.0 234.053696 4242.0 235.062347 15232.0 236.069733 5121.0 239.057343 16609.0 240.041779 10123.0 248.070221 16324.0 249.052536 3072.0 251.056702 5628.0 254.043625 11096.0 257.067505 4584.0 262.048889 3939.0 264.065033 27644.0 266.044861 3348.0 267.052032 29173.0 281.055695 25238.0 292.059937 26352.0 295.047119 4902.0 309.050079 37964.0 325.057495 29477.0 339.060333 777576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125803 PEPMASS=223.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-(3-methyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1ncn2CC(=O)O INCHI=InChI=1S/C8H8N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,13,14)(H,10,15,16) INCHIAUX=AGASXISVTOCAIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125803 SCANS=23367 51.80619 2218.0 73.961037 2755.0 82.409248 2505.0 95.025093 10459.0 97.004356 3237.0 108.056763 42025.0 122.036163 1743656.0 123.007446 3130.0 126.030678 2904.0 136.051819 43666.0 136.225021 3101.0 138.031067 31001.0 140.046509 2885.0 154.02594 341156.0 156.041519 5828.0 164.036682 2992.0 165.041901 371025.0 179.057632 332365.0 181.037384 10733.0 218.806732 2139.0 223.04747 230612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125804 PEPMASS=225.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-(3-methyl-2,6-dioxo-1,3,7-trihydropurin-7-yl)acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)nc(O)c2c1ncn2CC(=O)O INCHI=InChI=1S/C8H8N4O4/c1-11-6-5(7(15)10-8(11)16)12(3-9-6)2-4(13)14/h3H,2H2,1H3,(H,13,14)(H,10,15,16) INCHIAUX=AGASXISVTOCAIF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125804 SCANS=23368 54.034069 5556.0 54.084049 2846.0 56.04966 2830.0 58.02879 10443.0 68.380524 2549.0 69.044533 3847.0 79.029053 3543.0 81.045052 236034.0 82.412247 2731.0 83.060173 10285.0 86.023903 32252.0 92.7313 2887.0 96.05571 20218.0 108.048553 2633.0 108.055649 53494.0 109.039726 240113.0 110.070709 6184.0 114.374603 2876.0 120.019569 23965.0 124.050598 261111.0 127.050247 141457.0 135.06665 32040.0 136.050705 91305.0 137.328873 2781.0 138.066315 28459.0 139.0103 2624.0 142.061203 174644.0 154.061066 165974.0 156.076813 12048.0 156.975784 3356.0 161.045197 24717.0 166.065674 18844.0 167.056427 347766.0 179.056381 272137.0 181.985428 2682.0 182.039001 3621.0 182.056183 69017.0 182.083755 3109.0 183.091904 9857.0 195.139267 3381.0 197.067032 1076018.0 200.066605 96008.0 207.051498 56616.0 209.010757 10244.0 211.008118 4689.0 211.784775 4200.0 225.043121 79283.0 225.062302 1213154.0 225.137589 26064.0 227.021271 25965.0 227.041962 120714.0 228.99971 4543.0 229.020706 49151.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125805 PEPMASS=335.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=penicillin g CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)SC2C(N=C(O)Cc3ccccc3)C(=O)N2C1C(=O)O INCHI=InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 INCHIAUX=JGSARLDLIJGVTE-MBNYWOFBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125805 SCANS=23369 53.039131 7981.0 55.054741 36712.0 56.04995 23279.0 57.0452 21748.0 58.995399 45075.0 59.049622 35871.0 59.96693 3391.0 62.00639 15089.0 65.039032 26048.0 67.054581 5916.0 68.049683 5784.0 69.04512 64746.0 70.029083 33587.0 70.065529 1559881.0 70.979607 3036.0 71.049431 21948.0 71.073257 51139.0 72.081146 198902.0 72.085693 7079.0 73.065292 6180.0 74.006233 201389.0 74.09668 3629.0 75.026382 12043.0 76.022003 16292.0 77.755722 3228.0 79.029556 3642.0 80.050217 3681.0 81.033524 3733.0 81.045021 21865.0 81.057373 6445.0 82.029297 5735.0 82.065323 34754.0 83.049217 31459.0 83.060333 5183.0 84.080948 4978.0 84.338638 2954.0 85.010834 26756.0 87.026497 534573.0 88.075821 6222.0 89.016983 33960.0 89.042572 11109.0 91.054382 1967260.0 94.06514 54629.0 95.072952 44302.0 97.039673 21341.0 98.023438 25482.0 98.060028 32740.0 99.026192 17218.0 99.044006 17109.0 99.055328 7934.0 101.059792 8011.0 102.000847 22792.0 102.037407 35107.0 103.054199 31822.0 105.036858 8057.0 108.07856 3541.0 109.076019 23851.0 110.05999 7122.0 111.026283 24427.0 111.09169 5221.0 114.037193 239845.0 115.021111 40378.0 115.054077 7027.0 116.052231 17966.0 116.070587 673666.0 117.011612 6583.0 117.057358 4158.0 118.065277 11473.0 120.080978 4276.0 123.067917 3652.0 123.852966 3268.0 125.024933 5921.0 125.0345 90489.0 126.037216 78921.0 128.052658 76417.0 129.036713 17418.0 130.065063 117441.0 131.049255 41780.0 131.0728 4730.0 132.08107 5082.0 133.032043 12264.0 134.018417 169701.0 137.071014 37985.0 138.054764 4904.0 138.078735 4935.0 139.086472 37142.0 142.031982 16689.0 142.064835 4018.0 143.04454 18676.0 143.063705 291374.0 144.047943 13037.0 145.078659 3876.0 146.059891 20904.0 147.026031 45183.0 148.075394 4877.0 153.048462 3043.0 154.031906 17743.0 155.063644 3796.0 155.081772 12340.0 156.047913 37600.0 157.075928 22093.0 158.059662 33208.0 159.067917 31675.0 159.091492 17746.0 160.042572 294615.0 162.036224 4883.0 163.020325 5643.0 164.053375 4417.0 165.065231 6679.0 170.02739 4940.0 171.058533 142085.0 172.042587 50393.0 173.029327 15592.0 174.037216 48816.0 175.020325 4311.0 176.070557 160345.0 176.087936 5695.0 185.07074 17074.0 189.068909 80384.0 191.581818 3625.0 192.048126 16614.0 199.05336 19226.0 202.032623 5687.0 203.081314 231156.0 203.102951 7597.0 211.123627 4538.0 217.064011 2558634.0 218.026993 15212.0 220.042496 1799605.0 239.117447 4998.0 256.078064 24364.0 266.873535 3702.0 271.089813 31536.0 272.073425 12428.0 289.100525 30761.0 290.293976 3374.0 300.068756 27797.0 301.117004 16765.0 307.108368 23119.0 317.094818 319649.0 318.079346 24902.0 335.105194 591084.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125806 PEPMASS=367.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(2,4-dichlorophenyl)-4-phenylchromen-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccccc2c(-c2ccccc2)c1-c1ccc(Cl)cc1Cl INCHI=InChI=1S/C21H12Cl2O2/c22-14-10-11-15(17(23)12-14)20-19(13-6-2-1-3-7-13)16-8-4-5-9-18(16)25-21(20)24/h1-12H INCHIAUX=VDYVENFAJIUXMK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125806 SCANS=23370 52.416481 2014.0 55.263828 2089.0 56.965309 3960.0 58.815121 2269.0 68.157097 2226.0 69.070122 3591.0 73.946823 2821.0 74.931122 5479.0 81.06958 2346.0 92.375 2640.0 97.101173 2180.0 104.27906 2578.0 131.051071 2283.0 157.963242 2575.0 165.069656 3894.0 277.049713 3724.0 300.513947 2541.0 322.30896 11776.0 345.05127 2640.0 367.033691 124736.0 367.369873 27123.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125807 PEPMASS=363.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c(C(O)=Nc2cccc(Cl)c2Cl)c(O)c2ccccc21 INCHI=InChI=1S/C17H12Cl2N2O3/c1-21-12-8-3-2-5-9(12)15(22)13(17(21)24)16(23)20-11-7-4-6-10(18)14(11)19/h2-8,22H,1H3,(H,20,23) INCHIAUX=OMYDVHQPECXRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125807 SCANS=23371 53.039101 5858.0 53.633148 2333.0 76.532066 3313.0 79.054443 4669.0 82.404091 3648.0 88.898819 3129.0 90.976807 51721.0 106.06517 241973.0 111.044281 3320.0 130.115082 3667.0 134.060059 706612.0 158.060165 5825.0 158.963974 22951.0 161.987579 31674.0 202.049744 137404.0 220.06041 1307135.0 226.951111 13014.0 275.721771 3104.0 345.020966 3776.0 363.029297 47716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125808 PEPMASS=361.015 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(4-hydroxy-1-methyl-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c(=O)c(C(O)=Nc2cccc(Cl)c2Cl)c(O)c2ccccc21 INCHI=InChI=1S/C17H12Cl2N2O3/c1-21-12-8-3-2-5-9(12)15(22)13(17(21)24)16(23)20-11-7-4-6-10(18)14(11)19/h2-8,22H,1H3,(H,20,23) INCHIAUX=OMYDVHQPECXRJP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125808 SCANS=23372 59.708961 2432.0 68.99511 3525.0 88.216454 2237.0 136.235352 2291.0 159.03273 3611.0 159.972763 252287.0 174.056229 92181.0 178.727661 2751.0 178.994843 2944.0 199.427292 2550.0 242.41983 2214.0 325.039948 15291.0 340.984039 2545.0 361.016479 210949.0 361.489471 2554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125809 PEPMASS=307.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[5-(2-chlorophenyl)-1,2,3,4-tetraazolyl]-7,8-dioxabicyclo[3.2.1]octan-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(n2nnnc2-c2ccccc2Cl)C2COC1O2 INCHI=InChI=1S/C13H11ClN4O3/c14-8-4-2-1-3-7(8)12-15-16-17-18(12)9-5-10(19)13-20-6-11(9)21-13/h1-4,9,11,13H,5-6H2 INCHIAUX=ZILWLYWWNDPPOD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125809 SCANS=23373 53.00267 22093.0 53.03894 9737.0 53.99818 3949.0 60.88443 2292.0 69.033867 106737.0 71.049477 690651.0 73.97464 2792.0 77.773392 2839.0 81.033798 10611.0 82.541908 2614.0 97.022568 6291.0 97.028412 413626.0 99.044052 476223.0 104.767326 2481.0 118.052383 3609.0 127.038696 48706.0 136.252167 3599.0 138.010284 66719.0 149.212311 2504.0 153.021362 2869.0 161.446243 2565.0 174.524918 2843.0 181.027191 85852.0 199.322678 2469.0 200.668549 2471.0 210.915222 3126.0 307.058624 1053878.0 320.117584 2616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125810 PEPMASS=532.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(acetylamino)-2-({3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-( hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)](2H-3,4,5,6-tetrahydropyran -2-yl)}amino)phenyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(N=C(C)O)c(NC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1 INCHI=InChI=1S/C22H33N3O12/c1-8(28)23-10-3-4-11(24-9(2)29)12(5-10)25-21-18(33)17(32)20(14(7-27)35-21)37-22-19(34)16(31)15(30)13(6-26)36-22/h3-5,13-22,25-27,30-34H,6-7H2,1-2H3,(H,23,28)(H,24,29) INCHIAUX=OOLYNDFUXLUWHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125810 SCANS=23374 61.02869 11610.0 69.033653 3310.0 73.028648 2804.0 74.708611 2536.0 80.049789 3243.0 80.195549 2384.0 85.028488 17907.0 85.971863 3101.0 96.044456 2756.0 97.028412 6315.0 107.060318 158840.0 108.044289 4380.0 124.086899 19838.0 125.07103 6317.0 131.060699 22792.0 134.070816 3373.0 143.229736 2758.0 148.086655 44146.0 149.070877 82021.0 161.430359 2830.0 166.097336 328489.0 172.085907 4493.0 176.081253 11992.0 185.378479 3237.0 189.090256 3682.0 190.078873 5235.0 190.09726 99006.0 208.107727 313447.0 214.096985 24156.0 223.03833 3320.0 226.0979 3055.0 228.112274 3710.0 232.107086 22547.0 244.108551 13977.0 250.117767 29259.0 256.107147 5374.0 274.118286 10862.0 275.878693 3187.0 286.118225 14599.0 296.06781 3255.0 311.302032 3139.0 316.126801 3331.0 334.138916 13883.0 403.757965 2785.0 435.776184 3222.0 461.938477 3340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125811 PEPMASS=576.205 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(acetylamino)-2-({3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-( hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)](2H-3,4,5,6-tetrahydropyran -2-yl)}amino)phenyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(N=C(C)O)c(NC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1 INCHI=InChI=1S/C22H33N3O12/c1-8(28)23-10-3-4-11(24-9(2)29)12(5-10)25-21-18(33)17(32)20(14(7-27)35-21)37-22-19(34)16(31)15(30)13(6-26)36-22/h3-5,13-22,25-27,30-34H,6-7H2,1-2H3,(H,23,28)(H,24,29) INCHIAUX=OOLYNDFUXLUWHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125811 SCANS=23375 52.64872 2293.0 53.213058 2583.0 59.01347 21593.0 71.013763 15858.0 82.405823 2934.0 87.18071 2768.0 89.024551 15325.0 92.388443 4548.0 101.024551 3445.0 104.294029 3288.0 108.848793 2738.0 110.379822 2809.0 113.024399 4084.0 118.667633 3857.0 119.035202 3513.0 120.813408 2432.0 146.072403 5821.0 161.046387 5204.0 164.083496 4992.0 174.067398 102229.0 179.056351 58577.0 186.067856 11182.0 188.083023 46379.0 200.081863 2903.0 202.099518 24641.0 207.603409 7893.0 207.625458 5098.0 212.085281 3196.0 230.093887 16885.0 248.103745 48908.0 272.105347 5642.0 290.115143 67977.0 314.11499 4599.0 327.135864 3251.0 332.124268 20102.0 350.137299 12004.0 434.746033 3006.0 438.298798 3116.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125812 PEPMASS=554.196 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[4-(acetylamino)-2-({3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-( hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)](2H-3,4,5,6-tetrahydropyran -2-yl)}amino)phenyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(N=C(C)O)c(NC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1 INCHI=InChI=1S/C22H33N3O12/c1-8(28)23-10-3-4-11(24-9(2)29)12(5-10)25-21-18(33)17(32)20(14(7-27)35-21)37-22-19(34)16(31)15(30)13(6-26)36-22/h3-5,13-22,25-27,30-34H,6-7H2,1-2H3,(H,23,28)(H,24,29) INCHIAUX=OOLYNDFUXLUWHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125812 SCANS=23376 52.91074 2688.0 55.943939 2652.0 69.047653 3061.0 70.673653 2920.0 107.41404 2711.0 119.389091 3101.0 143.031784 3380.0 185.042633 4621.0 203.052124 5750.0 210.106277 4405.0 230.08963 16463.0 242.088806 10835.0 245.063202 58746.0 272.100189 170939.0 305.08374 159127.0 314.80719 3075.0 408.966766 2598.0 536.779175 3118.0 554.19519 981703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125813 PEPMASS=530.199 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-(acetylamino)-2-({3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-( hydroxymethyl)(2H-3,4,5,6-tetrahydropyran-2-yloxy)](2H-3,4,5,6-tetrahydropyran -2-yl)}amino)phenyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=Nc1ccc(N=C(C)O)c(NC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1 INCHI=InChI=1S/C22H33N3O12/c1-8(28)23-10-3-4-11(24-9(2)29)12(5-10)25-21-18(33)17(32)20(14(7-27)35-21)37-22-19(34)16(31)15(30)13(6-26)36-22/h3-5,13-22,25-27,30-34H,6-7H2,1-2H3,(H,23,28)(H,24,29) INCHIAUX=OOLYNDFUXLUWHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125813 SCANS=23377 59.013401 41259.0 66.752777 2721.0 71.013527 31701.0 73.154312 2739.0 83.013802 3054.0 83.553833 2891.0 85.029358 5326.0 89.024399 35859.0 101.024582 16218.0 110.836777 2552.0 113.02449 6628.0 119.03495 6134.0 132.056793 13646.0 143.223495 2716.0 146.072952 22473.0 160.087128 3847.0 161.045883 4656.0 161.071579 2908.0 162.067245 11399.0 163.07547 3548.0 164.083313 11776.0 166.187973 2703.0 174.067612 177334.0 179.056473 36819.0 186.067535 18606.0 188.083282 81720.0 190.062958 3237.0 200.083237 10058.0 202.099319 36255.0 216.078583 3982.0 218.624069 2940.0 220.108673 4667.0 221.065964 3165.0 226.098618 3068.0 230.094543 22533.0 248.104385 65467.0 254.093979 4509.0 272.104065 15281.0 290.114685 92278.0 302.11557 6206.0 314.114105 12493.0 332.126129 13044.0 350.135498 2897.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125814 PEPMASS=299.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cafestol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12CCc3occc3C1CCC13CC(CCC12)C(O)(CO)C3 INCHI=InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 INCHIAUX=DNJVYWXIDISQRD-HWUKTEKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125814 SCANS=23378 53.039021 16567.0 53.8867 2650.0 55.018211 13186.0 55.054642 13714.0 57.03381 12857.0 62.981979 2616.0 65.038933 4703.0 67.054573 96242.0 68.079132 2477.0 69.033737 4965.0 69.070198 20280.0 71.049454 6172.0 79.054459 115916.0 81.033707 376425.0 81.070107 177257.0 82.396439 2790.0 83.049316 10663.0 91.054291 191175.0 92.371834 3492.0 93.069923 152872.0 95.049179 149269.0 95.085548 108932.0 97.064659 5293.0 103.05381 4941.0 103.879173 2639.0 105.069801 293928.0 107.048973 20548.0 107.085449 128531.0 109.064758 43862.0 109.101097 34776.0 111.079781 4081.0 115.05439 5028.0 116.061577 4176.0 117.06987 60287.0 118.64566 2776.0 119.085472 156621.0 121.064728 100861.0 121.101059 61484.0 123.080544 38545.0 123.116737 3628.0 128.062241 5447.0 128.185516 2835.0 129.069534 41199.0 131.048782 16026.0 131.085495 108962.0 132.05603 5210.0 133.064713 106929.0 133.101273 45576.0 135.080215 62558.0 135.116684 14089.0 137.095825 3400.0 137.132172 13582.0 141.069138 22184.0 142.078323 5354.0 143.08551 51886.0 145.064651 11721.0 145.101074 82350.0 147.080292 159434.0 147.116592 202409.0 149.095978 71683.0 149.108353 5344.0 153.018265 13546.0 155.085541 30843.0 156.093109 5361.0 157.064667 4085.0 157.10112 58428.0 159.080734 20566.0 159.11673 39697.0 161.096024 21772.0 161.131943 6534.0 163.111313 5425.0 165.07016 3793.0 165.127228 50529.0 167.085571 18258.0 168.092987 4249.0 169.100739 37045.0 171.080032 6429.0 171.11644 40940.0 173.096085 32192.0 173.13237 11990.0 175.111557 13139.0 179.084473 6412.0 181.100861 30378.0 182.107651 3209.0 183.080078 4505.0 183.116241 38053.0 185.096649 4667.0 185.132446 17030.0 187.111496 16498.0 187.147705 57783.0 189.126343 3337.0 193.100662 17509.0 195.116791 17650.0 197.132523 28546.0 199.111755 5061.0 199.148224 38916.0 201.127274 11084.0 205.158676 10912.0 207.116348 13809.0 209.132233 12705.0 211.110168 3765.0 211.147552 6935.0 213.128616 3481.0 215.143967 5366.0 217.158295 28680.0 221.132706 24702.0 223.148422 12412.0 225.126328 10655.0 225.162979 20690.0 235.147812 10117.0 237.163986 6705.0 239.143356 14433.0 239.178513 3169.0 243.173477 10636.0 253.158447 14136.0 253.194672 29431.0 255.174713 4282.0 263.179657 36592.0 267.065735 4088.0 271.205078 4541.0 281.18924 204674.0 283.057739 5369.0 284.067078 3461.0 299.093018 63325.0 299.199829 1241155.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125815 PEPMASS=321.242 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=aphidicolin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO INCHI=InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1 INCHIAUX=NOFOAYPPHIUXJR-APNQCZIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125815 SCANS=23379 52.018082 2222.0 53.039131 2634.0 55.054691 23114.0 57.070259 3393.0 66.741364 2417.0 67.05452 57561.0 69.070137 18192.0 71.049339 3206.0 79.054451 43654.0 81.070061 124277.0 81.075333 5099.0 81.697502 2309.0 83.085808 14459.0 85.065117 12949.0 91.054192 58700.0 93.069862 85038.0 93.076309 3903.0 95.085533 104708.0 95.091919 4691.0 97.064529 4164.0 97.101158 11471.0 99.080276 3866.0 105.061897 3759.0 105.069794 97948.0 105.077293 5404.0 107.085373 76772.0 109.100998 58205.0 109.108261 3451.0 110.399834 2328.0 111.11702 2997.0 114.8685 2554.0 117.069794 42419.0 119.085373 59987.0 121.101219 41324.0 123.080597 4913.0 123.116997 15970.0 125.096474 3302.0 128.062256 3168.0 129.069534 25604.0 131.085449 78684.0 133.100815 44498.0 133.110367 3028.0 135.116516 27229.0 137.096588 4119.0 139.094757 2621.0 141.069748 2957.0 142.077911 4446.0 143.085358 36353.0 145.101028 64222.0 147.08046 3496.0 147.116516 35059.0 149.132355 13196.0 155.084976 19039.0 156.093872 2649.0 157.100845 45588.0 159.116547 38817.0 161.095551 2692.0 161.131897 34670.0 163.111664 2991.0 169.101166 20595.0 171.116394 29769.0 173.132431 24297.0 175.112076 4292.0 175.14798 13886.0 183.116974 22153.0 185.132385 28188.0 187.148148 20899.0 189.127319 10423.0 191.142914 3881.0 197.132812 17315.0 199.148209 15960.0 201.163513 5801.0 203.143723 5406.0 205.160049 2857.0 211.148392 23571.0 213.163971 5109.0 215.179642 12813.0 225.162796 11992.0 227.179688 17325.0 228.040909 2729.0 229.158386 9117.0 234.416809 2582.0 239.178558 12821.0 243.173737 4022.0 255.20993 14358.0 257.194 6264.0 257.225983 26015.0 267.210052 119850.0 273.22171 11270.0 285.220612 236137.0 303.231232 87637.0 321.129639 3972.0 321.168854 24469.0 321.240662 93736.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125816 PEPMASS=361.235 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=aphidicolin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO INCHI=InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1 INCHIAUX=NOFOAYPPHIUXJR-APNQCZIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125816 SCANS=23380 56.96526 4698.0 58.734879 2413.0 62.846989 2229.0 63.59285 2343.0 77.180183 2288.0 79.590446 2207.0 90.490753 2519.0 92.379333 2573.0 94.144363 2617.0 118.656883 2191.0 130.069962 2317.0 148.525543 2166.0 179.542618 2491.0 244.785538 2904.0 268.270355 2781.0 340.213318 3692.0 340.716278 3908.0 361.234009 1287215.0 379.244141 16992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125817 PEPMASS=383.244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=aphidicolin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO INCHI=InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1 INCHIAUX=NOFOAYPPHIUXJR-APNQCZIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125817 SCANS=23381 63.111691 2666.0 66.947578 2209.0 92.397903 2719.0 104.904427 2349.0 121.881508 2171.0 159.972427 2524.0 352.303284 2583.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125818 PEPMASS=400.178 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-{[(5-aminonaphthyl)amino]methylene}-7-(8-{[(5-aminonaphthyl)amino]methylene} -1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphthyl))-3,8-dihydroxy-6-met hyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1cccc4c(N)cccc14)C(=O)C(O)=C3C(C)C)C(=CNc1cccc3c(N)cccc13)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C50H46N4O6/c1-23(2)39-31-19-25(5)41(47(57)43(31)33(45(55)49(39)59)21-53-37-17-9-11-27-29(37)13-7-15-35(27)51)42-26(6)20-32-40(24(3)4)50(60)46(56)34(44(32)48(42)58)22-54-38-18-10-12-28-30(38)14-8-16-36(28)52/h7-24,53-54,57-60H,51-52H2,1-6H3/b33-21-,34-22- INCHIAUX=KSGDKJTVCJWQNJ-YWQXDYITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125818 SCANS=23382 57.61105 2817.0 58.133202 2296.0 58.422722 2524.0 64.754494 2363.0 104.268227 3021.0 104.478859 2195.0 115.053749 18458.0 118.065453 8660.0 130.06517 6018.0 137.371384 2483.0 141.058212 3017.0 141.515289 2335.0 142.065552 3918.0 143.072952 46175.0 146.059418 3143.0 157.076248 15357.0 158.083954 349105.0 159.09169 81359.0 169.076065 416536.0 170.080261 20973.0 171.092148 2645.0 200.344879 2378.0 209.676376 5424.0 228.078339 16947.0 243.101471 41320.0 316.914001 2772.0 321.135895 3942.0 354.127045 2561.0 367.141785 4126.0 375.131836 2643.0 384.157104 4601.0 391.660248 3671.0 399.17157 16652.0 399.667755 3425.0 400.178009 600457.0 400.679901 151539.0 457.200653 3140.0 483.177643 3972.0 501.716919 3032.0 631.27832 20338.0 641.266541 5036.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125819 PEPMASS=797.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="1-{[(5-aminonaphthyl)amino]methylene}-7-(8-{[(5-aminonaphthyl)amino]methylene} -1,6-dihydroxy-3-methyl-5-(methylethyl)-7-oxo(2-naphthyl))-3,8-dihydroxy-6-met hyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNc1cccc4c(N)cccc14)C(=O)C(O)=C3C(C)C)C(=CNc1cccc3c(N)cccc13)C(=O)C(O)=C2C(C)C INCHI=InChI=1S/C50H46N4O6/c1-23(2)39-31-19-25(5)41(47(57)43(31)33(45(55)49(39)59)21-53-37-17-9-11-27-29(37)13-7-15-35(27)51)42-26(6)20-32-40(24(3)4)50(60)46(56)34(44(32)48(42)58)22-54-38-18-10-12-28-30(38)14-8-16-36(28)52/h7-24,53-54,57-60H,51-52H2,1-6H3/b33-21-,34-22- INCHIAUX=KSGDKJTVCJWQNJ-YWQXDYITSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125819 SCANS=23383 86.455391 3343.0 92.375023 4882.0 97.026619 3011.0 104.282738 4247.0 112.985283 4447.0 156.069534 4984.0 157.077225 144298.0 266.960388 3976.0 364.101135 3467.0 423.124512 4470.0 481.167267 6642.0 639.252136 79972.0 788.064392 4348.0 797.335876 38209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125820 PEPMASS=368.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-hydroxy-2-(4-methoxyphenyl)-5-(morpholin-4-ylmethyl)chromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2cc(=O)c3c(CN4CCOCC4)c(O)ccc3o2)cc1 INCHI=InChI=1S/C21H21NO5/c1-25-15-4-2-14(3-5-15)20-12-18(24)21-16(13-22-8-10-26-11-9-22)17(23)6-7-19(21)27-20/h2-7,12,23H,8-11,13H2,1H3 INCHIAUX=JEVRLDVQDNFCRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125820 SCANS=23384 65.038933 26556.0 70.065521 59638.0 70.069504 4705.0 70.230247 2718.0 73.947762 3180.0 77.001419 2801.0 82.39299 3795.0 86.060257 2658.0 88.075897 437472.0 92.371368 3187.0 93.033653 19008.0 101.858719 3189.0 104.27861 3213.0 111.271049 2765.0 115.865097 2758.0 121.018372 6365.0 121.028374 187975.0 129.250351 2799.0 135.043991 24825.0 135.054459 3085.0 149.023285 96414.0 150.609222 3047.0 151.88533 2942.0 154.456314 2777.0 167.033875 308277.0 197.097458 4152.0 225.091949 3651.0 231.606201 3397.0 235.07489 6202.0 238.062164 231453.0 253.085815 63987.0 266.057007 307844.0 279.064087 20484.0 281.080444 2280556.0 283.094818 4949.0 368.148651 1629038.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125821 PEPMASS=263.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-6-[(3-hydroxypropyl)amino]-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCCNc1nc(O)nc(O)c1Br INCHI=InChI=1S/C7H10BrN3O3/c8-4-5(9-2-1-3-12)10-7(14)11-6(4)13/h12H,1-3H2,(H3,9,10,11,13,14) INCHIAUX=NBYMRXQPRVVEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125821 SCANS=23385 54.8978 2854.0 56.049992 5121.0 58.065651 27905.0 59.049679 2929.0 66.760979 2328.0 68.050247 3355.0 73.040047 127927.0 84.044838 14971.0 95.060364 11592.0 96.038361 2289.0 96.044647 3635.0 96.06839 73484.0 107.036613 3557.0 111.031548 2540.0 119.944359 28792.0 122.047523 3251.0 123.055458 4424.0 124.063019 36482.0 125.071503 3434.0 131.945297 4077.0 132.210373 2516.0 133.961273 3407.0 141.053375 23838.0 144.939728 2445.0 145.923843 39438.0 147.939285 9709.0 152.045654 20001.0 162.950165 52156.0 166.061966 5877.0 167.06897 41447.0 174.950241 12497.0 174.986298 31836.0 185.954926 78117.0 188.92955 11937.0 202.98175 47587.0 203.965393 10048.0 205.955948 35383.0 212.419205 2849.0 217.956055 548017.0 227.975571 5430.0 228.960815 3904.0 245.987259 354727.0 263.997742 1063283.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125822 PEPMASS=261.983 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-bromo-6-[(3-hydroxypropyl)amino]-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCCNc1nc(O)nc(O)c1Br INCHI=InChI=1S/C7H10BrN3O3/c8-4-5(9-2-1-3-12)10-7(14)11-6(4)13/h12H,1-3H2,(H3,9,10,11,13,14) INCHIAUX=NBYMRXQPRVVEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125822 SCANS=23386 66.597832 2352.0 68.786179 2214.0 69.715317 2031.0 76.136101 2669.0 78.918694 698256.0 92.398102 3008.0 99.925842 57432.0 116.92852 2926.0 117.929832 444306.0 127.303329 2524.0 130.136017 2858.0 133.023102 2594.0 160.93573 63833.0 203.941467 88050.0 205.861282 25653.0 218.977753 71574.0 261.983429 1041948.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125823 PEPMASS=285.98 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-bromo-6-[(3-hydroxypropyl)amino]-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCCNc1nc(O)nc(O)c1Br INCHI=InChI=1S/C7H10BrN3O3/c8-4-5(9-2-1-3-12)10-7(14)11-6(4)13/h12H,1-3H2,(H3,9,10,11,13,14) INCHIAUX=NBYMRXQPRVVEQY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125823 SCANS=23387 50.17942 2045.0 56.49884 2169.0 69.547256 1972.0 72.131851 1960.0 105.55349 2114.0 108.004868 2614.0 137.93158 2259.0 163.337601 2114.0 238.771698 2275.0 285.979523 67342.0 291.375153 2254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125824 PEPMASS=273.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Methoxyuridine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cn(C2OC(CO)C(O)C2O)c(=O)nc1O INCHI=InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17) INCHIAUX=ZXIATBNUWJBBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125824 SCANS=23388 57.034142 4866.0 64.003159 2305.0 65.998222 5719.0 68.013931 32586.0 68.117104 2978.0 68.998001 2344.0 70.029633 12207.0 70.360611 2184.0 71.013603 2998.0 78.468002 2775.0 81.021843 15155.0 82.029823 16072.0 82.4105 2217.0 83.012772 2724.0 84.009079 2907.0 84.045288 3233.0 94.030022 3807.0 95.025017 9253.0 96.009338 11894.0 96.045174 5272.0 97.004738 3241.0 97.016922 12389.0 98.000389 3250.0 98.024803 42620.0 108.009277 60348.0 109.016899 5741.0 110.024857 84609.0 111.008171 2338.0 112.040733 12346.0 114.182137 2916.0 118.669998 2518.0 124.003403 3044.0 125.011887 163900.0 126.007202 190719.0 126.017662 6993.0 133.072464 2383.0 137.036301 4343.0 139.050903 3002.0 140.0354 154736.0 141.030685 222810.0 151.01445 8987.0 168.016464 4224.0 168.030396 12511.0 183.041229 473743.0 193.62001 2316.0 213.050568 2776.0 226.878342 3842.0 227.067963 3585.0 230.067352 4869.0 273.07309 543624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125825 PEPMASS=297.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxyuridine CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cn(C2OC(CO)C(O)C2O)c(=O)nc1O INCHI=InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17) INCHIAUX=ZXIATBNUWJBBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125825 SCANS=23389 60.53616 2582.0 61.01107 80149.0 61.809608 2294.0 63.006962 3036.0 73.042824 4060.0 73.047096 62392.0 79.016647 3000.0 79.021553 88342.0 91.057442 86934.0 104.283287 3388.0 113.397377 2558.0 121.573959 2813.0 152.987167 2134.0 155.030975 5859.0 165.027069 102367.0 174.984497 10219.0 176.980637 56467.0 180.365402 2527.0 209.012085 3463.0 218.973953 22078.0 223.026367 8752.0 225.04306 38715.0 227.021378 12375.0 229.001785 3366.0 234.987946 13880.0 236.983704 341031.0 265.018585 2676.0 266.998718 157977.0 281.050812 23425.0 282.99408 3483.0 283.029633 104392.0 296.915039 3968.0 296.950836 15518.0 296.986603 65100.0 297.069092 78650.0 299.061279 264065.0 314.88208 4441.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125826 PEPMASS=319.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Methoxyuridine CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cn(C2OC(CO)C(O)C2O)c(=O)nc1O INCHI=InChI=1S/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17) INCHIAUX=ZXIATBNUWJBBGT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125826 SCANS=23390 56.67561 2123.0 57.471989 1762.0 58.169762 1962.0 92.387154 3000.0 104.298447 2069.0 121.836899 2090.0 183.042633 2909.0 273.072815 24175.0 290.889465 3825.0 318.88501 3465.0 510.52832 2380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125827 PEPMASS=146.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2S)indoline-2-carboxylic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Cc2ccccc2N1 INCHI=InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1 INCHIAUX=QNRXNRGSOJZINA-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125827 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125827 SCANS=23391 55.437019 2019.0 64.612259 2302.0 73.961273 2293.0 82.411011 2465.0 91.054367 76771.0 100.044167 2145.0 104.297493 3019.0 117.057343 23332.0 118.065109 824749.0 122.019272 4602.0 123.022888 4434.0 146.059967 176256.0 157.991867 2375.0 205.692078 2184.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125828 PEPMASS=469.188 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-dibenzo[b,d]furan-2-yloxy-2-azabut-1-enyl)-2-[8-((1E)-4-dibenzo[b,d] furan-2-yloxy-2-azabut-1-enyl)-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-nap hthyl)]-3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCOc3ccc4oc5ccccc5c4c3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCOc3ccc4oc5ccccc5c4c3)c2c1O INCHI=InChI=1S/C58H52N2O10/c1-29(2)47-39-23-31(5)49(55(63)51(39)41(53(61)57(47)65)27-59-19-21-67-33-15-17-45-37(25-33)35-11-7-9-13-43(35)69-45)50-32(6)24-40-48(30(3)4)58(66)54(62)42(52(40)56(50)64)28-60-20-22-68-34-16-18-46-38(26-34)36-12-8-10-14-44(36)70-46/h7-18,23-30,61-66H,19-22H2,1-6H3/b59-27+,60-28+ INCHIAUX=UTABOWVIAJLYLZ-LUADJDLJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125828 SCANS=23392 68.684914 3751.0 70.017143 3019.0 74.129646 2957.0 78.235184 2993.0 87.171379 2939.0 110.941719 3029.0 111.587837 2827.0 115.05484 4072.0 128.061783 4884.0 129.06955 3055.0 129.986969 3703.0 136.115829 3031.0 139.054291 13548.0 141.069855 4044.0 153.069824 12448.0 155.048737 16956.0 155.085571 26290.0 156.057007 3717.0 157.064957 5670.0 161.057877 3422.0 165.069565 57449.0 168.056686 56801.0 169.064545 4435.0 171.043976 3464.0 179.117615 2717.0 181.064621 13286.0 183.044098 47283.0 183.080353 140136.0 184.051804 339525.0 184.081894 8902.0 185.059067 57953.0 186.065247 2810.0 189.055557 4686.0 193.064835 16312.0 194.55838 2986.0 195.055862 5566.0 196.088486 7203.0 198.0672 6121.0 199.075073 17367.0 202.573395 4480.0 204.06842 4478.0 206.064575 3922.0 209.058929 3273.0 210.086578 11093.0 210.586639 3084.0 211.075089 102822.0 211.095688 5168.0 211.576797 23955.0 212.080933 4147.0 212.568619 6277.0 213.072174 4997.0 214.062943 49647.0 214.084427 5649.0 215.067688 4719.0 218.567932 4388.0 219.071259 4236.0 219.092804 5991.0 220.081314 10959.0 224.083908 4248.0 225.071884 6978.0 225.576309 19987.0 226.062149 3495.0 226.56514 4173.0 227.069702 80314.0 227.093246 5651.0 227.573074 13094.0 228.077316 9919.0 228.101593 149293.0 228.593292 5803.0 229.106781 4172.0 231.101746 5003.0 232.615433 3646.0 233.087753 7071.0 234.077896 17672.0 234.57991 28440.0 235.082123 5088.0 241.083542 4965.0 242.092728 32998.0 242.59166 19759.0 243.100769 32703.0 246.611282 4413.0 247.601227 15252.0 248.105972 14354.0 249.599731 4896.0 250.607803 4234.0 254.610123 5203.0 255.596405 6575.0 255.620346 5133.0 256.101196 24235.0 256.6073 6544.0 257.108673 4787.0 263.615143 3930.0 268.132843 15544.0 269.140961 5158.0 277.135803 3474.0 284.127594 6698.0 355.640503 89688.0 356.142029 29817.0 379.135559 5896.0 397.145142 7234.0 411.122528 12963.0 422.151093 4109.0 425.14151 26926.0 426.144257 16214.0 430.135498 3285.0 435.122986 4275.0 437.174622 12733.0 439.1521 23390.0 440.124664 5349.0 441.170807 18531.0 450.142548 4937.0 453.130981 51182.0 454.139008 14741.0 458.169037 5098.0 461.679169 6735.0 465.167969 17524.0 467.147064 52273.0 468.154327 85479.0 469.188049 1760105.0 469.387543 78773.0 469.689606 627477.0 473.194275 18613.0 483.179077 149804.0 484.178833 24479.0 500.20929 14104.0 510.231354 30747.0 648.752747 3407.0 700.287659 4745.0 710.275635 111606.0 711.272278 23066.0 869.705261 3430.0 893.208435 3486.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125829 PEPMASS=112.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc[nH]1 INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125829 SCANS=23393 53.00301 11991.0 53.331249 6358.0 56.050171 66327.0 66.03466 7849.0 67.042374 9724.0 68.050247 2800086.0 70.94278 56230.0 82.38092 6820.0 85.780487 6921.0 88.952843 13269.0 94.029343 1678901.0 106.185272 6995.0 112.039703 378659.0 112.04863 16263.0 117.959343 5963.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125830 PEPMASS=110.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc[nH]1 INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125830 SCANS=23394 66.034607 1914755.0 66.735291 3997.0 73.945213 6934.0 73.950127 3950.0 81.021919 14511.0 92.368294 5478.0 104.275017 4569.0 110.024696 127514.0 118.64241 4303.0 124.517174 3629.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125831 PEPMASS=238.97 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C=CC(=O)O INCHI=InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+ INCHIAUX=QABZTGNRWBRJBO-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125831 SCANS=23395 53.965721 2125.0 55.01825 3926.0 59.496929 2312.0 59.884548 2440.0 63.011501 2152.0 65.038841 4795.0 71.488701 2197.0 78.046463 12380.0 89.038673 19939.0 92.387741 3056.0 103.054092 16502.0 104.061943 92944.0 115.053749 4119.0 116.062477 4896.0 117.033257 4170.0 128.08902 2277.0 131.048965 382795.0 132.056778 226227.0 132.065781 3730.0 136.226135 2554.0 145.027985 3464.0 145.039474 8725.0 160.051575 109143.0 182.979614 5432.0 192.040527 14202.0 195.951477 1016945.0 210.976349 3197.0 223.946259 452192.0 235.323318 3050.0 238.969635 1068753.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125832 PEPMASS=256.981 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C=CC(=O)O INCHI=InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+ INCHIAUX=QABZTGNRWBRJBO-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125832 SCANS=23396 54.998852 2833.0 59.572861 2320.0 72.080963 30802.0 78.046501 16409.0 89.038551 3681.0 91.054237 5707.0 91.617722 2279.0 92.592216 3049.0 93.747704 2565.0 103.054024 10677.0 104.053886 3250.0 104.061836 84790.0 108.002068 2397.0 108.056534 11284.0 115.053917 5185.0 116.061829 4415.0 119.048988 5558.0 131.04892 242141.0 132.056686 193309.0 134.072403 6100.0 145.02803 2662.0 145.039154 2922.0 160.051437 84238.0 171.950531 2924.0 184.959259 41922.0 186.090897 105339.0 192.041122 4868.0 195.951447 656403.0 197.966339 8862.0 212.98996 4504.0 214.970001 30149.0 223.946182 410410.0 238.969559 1071094.0 256.979553 5262.0 257.163727 14199.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125833 PEPMASS=254.966 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(Br)cc1C=CC(=O)O INCHI=InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+ INCHIAUX=QABZTGNRWBRJBO-GORDUTHDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125833 SCANS=23397 57.292969 2392.0 73.969788 2542.0 78.918549 1014595.0 92.995628 18572.0 118.677193 2888.0 136.23616 2484.0 186.928696 2658.0 194.944977 124079.0 196.960083 9081.0 199.639175 2261.0 210.975861 19052.0 222.939957 116105.0 238.934372 2514.0 240.948929 3610.0 247.301895 2425.0 254.963806 127376.0 266.928802 9654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125834 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homogentisic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cc(O)ccc1O INCHI=InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=IGMNYECMUMZDDF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125834 SCANS=23398 59.013309 8020.0 65.039177 7256.0 66.73542 7046.0 67.01828 7863.0 68.434143 5697.0 68.907028 5385.0 68.99791 58923.0 70.558968 5975.0 71.013443 65391.0 71.049767 9032.0 81.034187 36700.0 82.390533 6608.0 83.014214 16206.0 83.050072 66778.0 85.029289 116834.0 93.034431 75442.0 95.013779 37678.0 95.049858 6092.0 96.993187 10249.0 97.029747 23034.0 98.983139 6009.0 99.04512 199338.0 108.021698 628855.0 108.045189 29569.0 109.029503 622824.0 109.048279 51557.0 111.008781 9615.0 113.024307 47343.0 116.112801 6325.0 122.037407 1820734.0 123.045258 1154288.0 125.024673 22503.0 127.040009 61809.0 136.18895 6186.0 137.024429 458016.0 138.929199 10529.0 139.059647 37735.0 140.011658 8571.0 162.624939 6625.0 167.035049 72256.0 167.052399 14163.0 181.014221 10324.0 185.371597 6032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125835 PEPMASS=409.188 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(1E)-4-(3-methoxyphenoxy)-2-azabut-1-enyl]-2-{8-[(1E)-4-(3-methoxyphenoxy)- 2-azabut-1-enyl]-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)}-3-meth yl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(OCCN=Cc2c(O)c(O)c(C(C)C)c3cc(C)c(-c4c(C)cc5c(C(C)C)c(O)c(O)c(C=NCCOc6cccc(OC)c6)c5c4O)c(O)c23)c1 INCHI=InChI=1S/C48H52N2O10/c1-25(2)37-33-19-27(5)39(45(53)41(33)35(43(51)47(37)55)23-49-15-17-59-31-13-9-11-29(21-31)57-7)40-28(6)20-34-38(26(3)4)48(56)44(52)36(42(34)46(40)54)24-50-16-18-60-32-14-10-12-30(22-32)58-8/h9-14,19-26,51-56H,15-18H2,1-8H3/b49-23+,50-24+ INCHIAUX=OXZNUMNMEFCFMO-BPXPPRBQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125835 SCANS=23399 65.038933 6030.0 71.263893 2763.0 74.918823 2574.0 91.054283 25229.0 93.070099 4060.0 103.054077 10767.0 108.056847 13058.0 110.03624 15699.0 111.043793 10847.0 118.040466 4832.0 118.662651 3694.0 118.72509 2665.0 119.048927 6261.0 121.064636 3459.0 123.080177 26060.0 124.05175 15640.0 125.059624 243507.0 133.064636 5430.0 136.051971 10400.0 151.075272 66248.0 168.101807 60805.0 189.054169 4214.0 199.075241 12308.0 210.085129 3793.0 211.579147 11920.0 214.062317 45882.0 219.072357 3234.0 224.083664 4829.0 225.579636 3575.0 227.069931 59584.0 228.076721 4143.0 233.089035 2911.0 234.077515 4472.0 234.576385 18529.0 239.586548 4148.0 240.612625 3771.0 241.083771 4772.0 242.093124 24619.0 242.593201 3410.0 243.100403 18298.0 248.10675 4753.0 248.590317 5412.0 254.609833 4906.0 255.59996 12324.0 256.101379 41842.0 257.102692 4692.0 263.613861 15562.0 268.131531 3404.0 277.138153 4714.0 284.127655 19032.0 285.135101 13118.0 325.640076 45653.0 326.139038 4969.0 347.161133 15011.0 401.67804 3267.0 409.187683 1003631.0 409.689301 173315.0 411.120941 4386.0 423.158783 4111.0 425.135834 13686.0 426.14682 3064.0 430.139282 4430.0 437.171692 4498.0 439.155518 2917.0 441.170197 12737.0 449.131165 3171.0 453.131348 31670.0 458.174072 3410.0 465.172943 11559.0 467.150635 4827.0 468.156616 41728.0 469.164398 4817.0 473.195221 13947.0 483.180023 80138.0 484.184967 13598.0 510.220764 3110.0 510.877411 2810.0 526.220764 6073.0 607.036682 2874.0 617.530762 3343.0 640.289673 4232.0 650.275391 56870.0 651.275635 5922.0 756.297668 3741.0 839.748474 2850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125836 PEPMASS=417.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(2,5-dimethoxyphenyl)pr op-2-en-1-one CollisionEnergy:205060" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)C=Cc2cc(OC)c3c(c2OC)OCO3)c1 INCHI=InChI=1S/C20H20O7/c1-22-13-6-8-16(23-2)14(10-13)15(21)7-5-12-9-17(24-3)19-20(18(12)25-4)27-11-26-19/h5-10H,11H2,1-4H3/b7-5+ INCHIAUX=TWCIUIDYHNZCAW-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125836 SCANS=23400 65.039062 26770.0 66.158333 3499.0 66.622726 3276.0 68.997337 23740.0 70.980827 16493.0 71.952522 4274.0 82.394157 3441.0 84.959877 17621.0 93.414307 2980.0 95.012703 19267.0 119.085953 3427.0 120.089203 3430.0 135.043976 119409.0 149.023346 930916.0 150.026474 30343.0 152.144012 3355.0 167.001236 4180.0 168.056503 4959.0 175.039093 13963.0 177.055008 3851.0 181.015305 12574.0 191.001404 3603.0 192.980515 13758.0 195.012482 18208.0 196.051819 6849.0 202.522934 5395.0 204.017242 4886.0 205.98877 7681.0 206.995605 5305.0 209.010788 5662.0 210.991989 26294.0 211.027252 4407.0 212.045746 16297.0 217.52977 15458.0 220.035126 5078.0 221.01297 5288.0 222.990509 7143.0 223.999603 39389.0 224.04631 4599.0 225.00618 21387.0 225.053299 5799.0 226.062546 13344.0 237.006775 7785.0 238.01384 14290.0 239.022385 18431.0 240.037552 4461.0 241.001465 15119.0 241.050034 4580.0 242.009644 7082.0 243.453003 3735.0 245.029312 5930.0 250.017899 3958.0 251.024429 4491.0 251.994125 7248.0 252.039536 11776.0 253.001541 27683.0 253.048782 18746.0 254.007721 12998.0 254.056992 43500.0 255.063705 6511.0 257.033478 5647.0 259.024231 7287.0 267.017029 38837.0 267.063416 6195.0 268.028687 16196.0 268.071777 4256.0 269.042938 6229.0 275.022949 4599.0 281.011353 19638.0 281.04364 12958.0 282.019562 5462.0 282.051544 62905.0 283.028961 11568.0 283.059143 15150.0 285.029572 13732.0 286.011688 5029.0 287.0224 4714.0 293.010834 4092.0 295.059357 19919.0 296.067169 6486.0 297.037872 16396.0 297.07486 51470.0 298.045197 15135.0 299.021667 36185.0 300.027954 5426.0 301.03653 6654.0 302.012329 6411.0 309.034973 6218.0 310.046875 134348.0 311.018219 23940.0 311.056183 22824.0 313.036346 5231.0 315.015991 13075.0 315.085968 15006.0 317.032806 7869.0 323.056274 5865.0 325.070099 1310669.0 326.073181 108864.0 327.016205 12849.0 329.031555 13540.0 331.04776 11678.0 337.001465 18045.0 339.015594 7911.0 339.086914 4441.0 341.03125 20847.0 341.068634 14666.0 343.010529 15791.0 343.050842 4895.0 344.02066 17389.0 345.025818 10957.0 346.039703 4341.0 351.014038 5043.0 354.006226 5841.0 355.011719 269907.0 356.017029 15182.0 357.026276 28605.0 357.999268 4551.0 359.043213 27907.0 361.048889 3496.0 361.547119 3675.0 368.557831 409693.0 369.063263 58884.0 370.039764 5128.0 371.044312 13895.0 372.012085 27936.0 373.022247 220812.0 374.026886 21260.0 375.034912 4579.0 376.069733 2129719.0 376.57132 417912.0 377.563293 176238.0 378.017548 4694.0 378.069641 26941.0 381.022064 4767.0 385.07486 401385.0 385.577454 87314.0 387.039398 83433.0 388.003418 7952.0 389.017395 9261.0 389.07016 45218.0 390.023315 7795.0 391.030884 7464.0 396.037384 5023.0 396.583038 235903.0 397.029907 5850.0 397.085114 42554.0 398.588318 4325.0 399.036926 10768.0 401.01532 17593.0 403.032898 31603.0 405.049561 27565.0 406.018158 7586.0 406.095367 13713.0 410.054474 5179.0 413.05423 32797.0 415.032135 18007.0 416.041595 6170.0 417.041962 39237.0 417.278473 15960.0 419.02063 5029.0 419.068237 5546.0 421.041748 6623.0 431.063141 32046.0 433.042938 3689.0 435.057251 13005.0 445.077484 4299.0 450.900787 3936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125837 PEPMASS=504.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-ethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C29H27N3O4/c1-2-36-23-13-11-22(12-14-23)30-27(33)19-32-26-10-6-5-9-24(26)25(17-28(32)34)29(35)31-16-15-20-7-3-4-8-21(20)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=DVMYVXIULKQQBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125837 SCANS=23401 50.92968 3097.0 56.72266 2347.0 56.944889 2411.0 66.739571 3501.0 70.314423 2855.0 73.950592 2508.0 94.717934 3283.0 130.06427 3016.0 191.678925 2796.0 465.399017 3595.0 486.176208 4692.0 504.188995 1601437.0 522.775757 3037.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125838 PEPMASS=482.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(4-ethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C29H27N3O4/c1-2-36-23-13-11-22(12-14-23)30-27(33)19-32-26-10-6-5-9-24(26)25(17-28(32)34)29(35)31-16-15-20-7-3-4-8-21(20)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=DVMYVXIULKQQBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125838 SCANS=23402 51.677059 2638.0 57.681801 2265.0 92.372337 3443.0 105.070183 3903.0 115.05442 4221.0 117.069557 19362.0 118.649399 2839.0 128.049255 6535.0 130.065094 132428.0 132.080948 40094.0 133.052032 3553.0 142.065277 11177.0 144.043015 2697.0 146.05983 6482.0 146.09639 42058.0 146.336288 2701.0 156.044174 3694.0 158.045364 5228.0 158.060059 147019.0 160.075638 136128.0 160.090851 4367.0 186.055161 53912.0 199.052063 3564.0 259.122528 3726.0 271.123505 5698.0 273.139832 3559.0 289.133484 6100.0 299.115448 2924.0 305.127594 74943.0 317.128204 62666.0 345.122955 391805.0 378.57959 2770.0 482.108917 4310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125839 PEPMASS=480.193 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-ethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C29H27N3O4/c1-2-36-23-13-11-22(12-14-23)30-27(33)19-32-26-10-6-5-9-24(26)25(17-28(32)34)29(35)31-16-15-20-7-3-4-8-21(20)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=DVMYVXIULKQQBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125839 SCANS=23403 56.823441 2779.0 78.034752 4344.0 92.378899 2780.0 101.671417 2404.0 104.286247 3730.0 106.029762 5166.0 107.037697 18878.0 116.050591 32892.0 118.653374 2956.0 128.050537 69748.0 130.066132 34477.0 134.024841 77428.0 142.066315 35444.0 144.045395 51266.0 146.061401 10759.0 155.498764 2429.0 156.044662 19513.0 157.053101 15361.0 158.06102 133752.0 168.045502 17487.0 172.040131 20429.0 174.055435 3803.0 176.034225 3217.0 184.040115 61960.0 186.055801 155577.0 209.739777 4230.0 222.442383 2754.0 275.117676 17394.0 299.118744 5350.0 303.112915 51319.0 315.111603 4517.0 317.129913 108787.0 319.108215 25892.0 343.108917 49322.0 451.153595 11766.0 480.193085 219956.0 498.305328 3474.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125840 PEPMASS=526.198 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(4-ethoxyphenyl)-2-[2-oxo-4-(2-1,2,3,4-tetrahydroisoquinolylcarbonyl)hydroqu inolyl]acetamide CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1 INCHI=InChI=1S/C29H27N3O4/c1-2-36-23-13-11-22(12-14-23)30-27(33)19-32-26-10-6-5-9-24(26)25(17-28(32)34)29(35)31-16-15-20-7-3-4-8-21(20)18-31/h3-14,17H,2,15-16,18-19H2,1H3,(H,30,33) INCHIAUX=DVMYVXIULKQQBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125840 SCANS=23404 52.470409 2484.0 64.280144 2662.0 107.037399 3409.0 128.050766 14134.0 130.065964 3720.0 134.024841 12536.0 142.066483 5884.0 144.045639 10538.0 154.396973 2546.0 156.046188 2626.0 158.060989 18942.0 172.040359 3757.0 184.040375 10632.0 186.056137 12692.0 204.683868 2689.0 209.662186 4139.0 274.311401 2651.0 303.114716 6012.0 317.131683 3848.0 343.107483 4461.0 394.389374 3054.0 480.193817 74388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125841 PEPMASS=637.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1L1X1Z CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O INCHI=InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1 INCHIAUX=PGBHMTALBVVCIT-HDNPHQKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125841 SCANS=23405 53.002819 5796.0 53.038971 3793.0 55.054779 61735.0 57.0704 616356.0 65.039017 95224.0 69.070267 13488.0 78.782257 3402.0 79.054398 15639.0 81.033829 15482.0 83.049454 966416.0 83.086014 3882.0 86.24398 3967.0 91.054413 160405.0 93.069794 5158.0 98.984261 87802.0 104.062073 8692.0 104.27536 4835.0 105.069946 96824.0 107.049667 6396.0 107.085533 14182.0 111.989326 4231.0 115.054314 56309.0 117.069809 48407.0 119.08548 88988.0 121.10096 6261.0 128.061798 13685.0 129.069839 48031.0 131.08551 39264.0 132.092941 46212.0 133.005585 5825.0 133.101166 31790.0 141.057434 5233.0 141.069839 143261.0 145.064941 6376.0 145.100952 8256.0 146.108902 4895.0 147.080688 31784.0 147.116821 558556.0 151.015518 124473.0 157.065781 3663.0 159.08049 88143.0 159.116806 5775.0 161.132935 22190.0 162.101364 3954.0 163.015442 79073.0 165.329651 3482.0 167.459061 3479.0 169.07576 52460.0 175.015564 155815.0 181.025909 23922.0 187.015915 22369.0 209.036118 4662.0 211.052124 8479.0 219.175354 3607.0 221.036713 20652.0 227.046478 103974.0 236.971512 6137.0 239.046692 64623.0 254.981995 15575.0 257.058289 4765.0 260.99115 28308.0 337.023346 340041.0 393.086182 52310.0 413.055359 14055.0 469.122833 12497.0 525.107239 3749.0 525.180481 222126.0 581.242493 1520605.0 622.277222 15779.0 637.304993 873487.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125842 PEPMASS=659.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1L1X1Z CollisionEnergy:205060 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O INCHI=InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1 INCHIAUX=PGBHMTALBVVCIT-HDNPHQKMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125842 SCANS=23406 81.848503 2899.0 91.763847 2695.0 95.850479 2824.0 102.014748 3122.0 116.000252 3656.0 235.867142 3568.0 315.156128 3426.0 391.484375 3195.0 571.04364 3098.0 659.28717 1048142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125843 PEPMASS=295.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Arbutin, 98+% CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8?,9-,10-,11?,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-SEIUWDOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125843 SCANS=23407 61.011108 162967.0 66.734123 3530.0 68.19149 2245.0 79.021507 112118.0 104.275543 2936.0 136.195053 2849.0 156.974289 24865.0 158.990952 2791.0 174.984955 183088.0 177.337097 2373.0 206.117264 3021.0 216.97757 101655.0 221.845291 2999.0 234.951447 18446.0 234.988129 698620.0 258.004303 2575.0 276.946014 3115.0 276.97937 3078.0 294.915894 9270.0 294.954529 132970.0 294.991913 210582.0 295.078522 916417.0 321.550049 2497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125844 PEPMASS=317.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Arbutin, 98+% CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8?,9-,10-,11?,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-SEIUWDOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125844 SCANS=23408 70.460388 2204.0 71.013489 30308.0 73.029167 2983.0 76.241417 2204.0 85.029373 22048.0 86.800583 2118.0 95.013733 4025.0 99.009354 3431.0 101.0243 16331.0 108.021584 257568.0 109.029694 15953.0 112.985497 186749.0 113.024643 11365.0 121.02948 4424.0 123.008957 11584.0 123.045219 2632.0 139.826553 2334.0 151.040283 9859.0 159.030365 4303.0 161.045319 82310.0 161.059998 4977.0 163.040131 3642.0 180.912445 9272.0 180.973724 18763.0 182.325958 2239.0 248.902328 4409.0 248.960541 3452.0 271.082184 96656.0 288.883759 11726.0 316.876129 2811.0 317.09137 2397.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125845 PEPMASS=271.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Arbutin, 98+% CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O INCHI=InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8?,9-,10-,11?,12-/m1/s1 INCHIAUX=BJRNKVDFDLYUGJ-SEIUWDOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125845 SCANS=23409 50.476501 2361.0 57.591911 2134.0 65.829376 2011.0 71.013474 32589.0 73.028877 3817.0 83.013489 2795.0 83.091087 1974.0 85.029427 18329.0 89.023941 2561.0 95.013588 12355.0 99.008781 3674.0 101.024223 17799.0 108.021507 469669.0 109.029228 14315.0 113.024437 16717.0 121.029533 3474.0 123.008461 9580.0 123.045067 3902.0 133.029327 3492.0 136.205856 2660.0 151.039597 20008.0 156.955032 2679.0 159.029572 2777.0 161.045074 27160.0 163.039536 2994.0 210.200455 3412.0 231.153397 2328.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125846 PEPMASS=407.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Catalpol CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O INCHI=InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 INCHIAUX=LHDWRKICQLTVDL-PZYDOOQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125846 SCANS=23410 51.102921 2619.0 59.013569 2374.0 66.401314 2525.0 69.736794 2500.0 71.013672 15330.0 73.97612 2563.0 81.034348 3024.0 82.42469 2310.0 83.013603 2886.0 83.168579 2546.0 85.029427 37593.0 88.899483 2396.0 89.024269 4803.0 92.407051 3301.0 93.034523 10080.0 97.029617 54076.0 101.024696 4893.0 104.32003 2799.0 107.050377 11507.0 109.029472 10692.0 113.024643 5785.0 118.69339 2831.0 119.035103 3381.0 121.030052 5200.0 123.045189 18778.0 125.024338 24468.0 125.060944 4850.0 127.040199 26808.0 135.045471 14656.0 137.024536 23805.0 137.060883 2174.0 151.040054 25251.0 161.045502 3243.0 163.040512 15433.0 169.050873 75256.0 169.410309 2613.0 174.887787 2554.0 181.050934 42529.0 193.051147 4374.0 199.061279 136090.0 208.990311 11404.0 274.894745 16646.0 292.906067 3664.0 310.914673 4074.0 342.421997 2684.0 361.114532 15654.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125847 PEPMASS=385.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Catalpol CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O INCHI=InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 INCHIAUX=LHDWRKICQLTVDL-PZYDOOQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125847 SCANS=23411 58.35519 2468.0 80.995323 2630.0 92.39772 3150.0 104.312889 2419.0 126.174461 2551.0 134.471985 2541.0 151.935318 3164.0 203.052505 4860.0 229.116364 2713.0 230.309845 2413.0 248.784531 2317.0 281.870575 2692.0 341.095184 2526.0 385.110077 942655.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125848 PEPMASS=397.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Catalpol CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O INCHI=InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 INCHIAUX=LHDWRKICQLTVDL-PZYDOOQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125848 SCANS=23412 54.71582 2231.0 80.91291 2493.0 108.550056 2446.0 108.927696 2251.0 209.088074 7833.0 209.110336 3622.0 285.848755 2329.0 397.091492 5544.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125849 PEPMASS=303.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Abietic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1 INCHI=InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16?,17?,19-,20?/m1/s1 INCHIAUX=RSWGJHLUYNHPMX-SAOIUIGASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125849 SCANS=23413 50.108822 2524.0 50.393841 2677.0 53.03907 13125.0 55.05468 17750.0 57.07019 22447.0 59.049541 3080.0 67.054558 77430.0 69.070198 61745.0 75.553558 2740.0 79.054466 105736.0 81.070084 240062.0 83.085808 9537.0 84.9599 3769.0 88.021492 10815.0 91.05423 54810.0 93.069893 298199.0 95.085487 102133.0 104.279442 3246.0 105.069763 54604.0 107.085358 210986.0 109.101051 184469.0 111.116463 5187.0 116.052773 2990.0 119.085571 29720.0 121.101013 293418.0 123.116638 554581.0 125.095734 4569.0 131.084946 19180.0 133.089691 3413.0 133.100861 64159.0 133.204239 2485.0 135.116684 198028.0 136.202103 2680.0 137.132248 48829.0 139.111603 64469.0 143.085999 3744.0 145.100677 36557.0 147.116486 45153.0 149.096695 3953.0 149.132324 206018.0 151.111633 3967.0 159.116852 34570.0 161.131989 20621.0 163.147781 10254.0 167.10672 36687.0 173.132187 32418.0 175.147659 18514.0 179.105835 20518.0 182.707443 2432.0 187.147644 16410.0 193.122055 15700.0 201.16362 54116.0 205.122314 2439.0 215.178329 9853.0 219.13765 11491.0 220.775208 2485.0 227.179214 3829.0 229.15741 2706.0 247.16864 11341.0 257.225769 176001.0 267.210449 10712.0 285.220673 51703.0 303.066589 3088.0 303.230682 250685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125850 PEPMASS=155.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=patulin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C=C2C(=CCOC2O)O1 INCHI=InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 INCHIAUX=ZRWPUFFVAOMMNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125850 SCANS=23414 51.02343 10291.0 51.940529 17203.0 52.733559 1961.0 53.002571 3009.0 53.03907 323754.0 53.47776 2067.0 55.018299 27202.0 55.054779 5632.0 55.140781 2153.0 57.033951 47578.0 65.039047 29255.0 66.740646 2640.0 67.018387 3687.0 67.054543 12500.0 67.935249 16884.0 68.997223 2062.0 71.013184 9188.0 71.049507 526431.0 72.937233 3536.0 73.076187 2807.0 81.033737 572571.0 83.012939 62134.0 83.049423 5392.0 83.92984 2787.0 85.02845 15083.0 85.945824 3199.0 86.310623 2643.0 90.744759 2321.0 99.044037 267023.0 104.282639 2501.0 109.028374 224201.0 111.007584 14966.0 117.738243 2360.0 117.935349 3075.0 118.942841 11991.0 119.950813 3907.0 127.038834 88240.0 136.206024 2661.0 137.023285 16865.0 140.950821 3889.0 149.9617 4235.0 154.907211 8943.0 155.012238 2897.0 155.033722 103929.0 172.951202 2943.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125851 PEPMASS=137.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=patulin CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C=C2C(=CCOC2O)O1 INCHI=InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 INCHIAUX=ZRWPUFFVAOMMNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125851 SCANS=23415 53.039089 35339.0 55.018291 9970.0 55.54517 1948.0 56.965061 2391.0 65.03894 3267.0 81.033737 37271.0 109.027992 8395.0 109.308502 1914.0 118.657791 1949.0 137.023849 13194.0 156.382645 1870.0 169.767075 2026.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125852 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=patulin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C=C2C(=CCOC2O)O1 INCHI=InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2 INCHIAUX=ZRWPUFFVAOMMNM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125852 SCANS=23416 55.842331 1667.0 57.115059 1902.0 58.990929 7953.0 61.678661 2116.0 64.054901 1971.0 64.998466 28374.0 68.99527 28867.0 69.034081 3555.0 73.96376 2710.0 79.018646 3189.0 81.034309 29966.0 83.013733 4692.0 92.38903 2151.0 105.058983 2304.0 108.988617 58325.0 109.029289 21991.0 112.985733 18722.0 152.978439 8152.0 153.018646 3962.0 242.159119 2065.0 279.081451 1989.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125853 PEPMASS=1227.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitonin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,56+/m0/s1 INCHIAUX=UVYVLBIGDKGWPX-OEAVOSDUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125853 SCANS=23417 85.029297 573722.0 87.008553 146909.0 89.024353 55498.0 95.01368 231729.0 97.029419 114085.0 99.008636 90133.0 101.024384 353539.0 109.029793 7104.0 111.009033 15430.0 113.024452 498206.0 119.035187 6936.0 124.01757 7735.0 125.024223 87740.0 126.126297 7306.0 131.035233 28197.0 136.211578 8276.0 137.024231 8387.0 143.035065 53850.0 161.045731 77163.0 241.979401 7994.0 289.275055 6847.0 373.420715 6816.0 445.294037 12724.0 471.309601 10418.0 609.363708 90919.0 705.38855 12477.0 717.388367 17387.0 771.420288 31080.0 903.460632 605378.0 933.475037 9478.0 1047.5 29220.0 1065.505859 91696.0 1077.505493 9585.0 1095.522949 783928.0 1227.565063 5140940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125854 PEPMASS=1273.57 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Digitonin CollisionEnergy:205060 [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,56+/m0/s1 INCHIAUX=UVYVLBIGDKGWPX-OEAVOSDUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125854 SCANS=23418 89.02449 14761.0 95.013733 120443.0 97.029663 49735.0 99.00885 49734.0 101.024483 184667.0 106.630043 6667.0 108.163101 7574.0 113.02446 244329.0 125.024544 45413.0 131.035538 8153.0 143.035553 13481.0 161.045685 53773.0 205.060928 7085.0 221.065506 6421.0 609.373596 28256.0 875.601501 7055.0 903.461914 139058.0 1065.520874 28198.0 1095.523438 215564.0 1227.565186 3530091.0 1273.537476 8251.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125855 PEPMASS=1251.56 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Digitonin CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C INCHI=InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19?,20-,21-,22+,23-,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,44-,45+,46-,47-,48+,49-,50+,51-,52-,53-,54+,55-,56+/m0/s1 INCHIAUX=UVYVLBIGDKGWPX-OEAVOSDUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125855 SCANS=23419 95.009567 15518.0 97.027397 13984.0 104.275902 8869.0 113.020073 16903.0 116.765907 8127.0 133.552338 8106.0 134.058929 7751.0 143.031326 7851.0 154.646408 9528.0 155.030823 14507.0 167.03038 47992.0 169.046692 15329.0 173.041153 50585.0 185.041626 198374.0 189.762817 7696.0 203.052246 326837.0 237.025482 10598.0 245.062119 14795.0 259.077087 11268.0 289.086792 15524.0 301.088257 20896.0 305.082306 58783.0 317.084534 70507.0 319.101868 10826.0 329.082458 44838.0 331.098969 32015.0 335.094391 36293.0 347.094391 458580.0 365.10379 110236.0 377.104126 77649.0 391.119385 17912.0 407.114532 56429.0 419.111572 15099.0 431.112152 12526.0 437.126251 134886.0 449.127777 11607.0 451.132721 8923.0 467.135986 21273.0 471.305542 9608.0 479.137238 277932.0 491.136139 60835.0 497.147034 85583.0 504.114868 9235.0 509.148071 267615.0 527.157959 16908.0 539.156128 34043.0 569.172852 17162.0 591.313293 42772.0 599.177612 37661.0 611.170349 15072.0 629.190552 13108.0 633.359985 2015021.0 634.371399 11265.0 635.267334 9042.0 635.769714 11104.0 636.267578 18676.0 636.769897 11641.0 641.185486 204309.0 659.204895 15172.0 671.200928 50867.0 701.209656 21796.0 761.226501 39194.0 795.413574 1010571.0 803.241089 45286.0 885.407715 18586.0 927.454956 1044129.0 928.445801 14113.0 957.459229 114069.0 1089.507324 154039.0 1119.517822 155967.0 1240.22168 9530.0 1251.561035 19070630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125856 PEPMASS=301.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gamma-Linolenic acid CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCC=CCC=CCC=CCCCCC(=O)O INCHI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- INCHIAUX=VZCCETWTMQHEPK-QNEBEIHSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125856 SCANS=23420 53.039211 6625.0 53.429001 6324.0 55.05492 50648.0 57.070721 41901.0 65.44812 4411.0 66.759659 4299.0 67.054916 107898.0 69.034019 19088.0 69.070534 137097.0 70.51165 4629.0 79.054832 58838.0 81.070503 249279.0 82.422363 5866.0 83.049889 6652.0 83.086029 36944.0 87.044662 5439.0 91.054741 81522.0 93.070381 88977.0 95.049461 5033.0 95.079628 6972.0 95.086037 159768.0 97.064621 5322.0 97.1017 9875.0 104.312943 7565.0 105.070267 207877.0 106.073349 4536.0 107.08596 105642.0 109.065247 18389.0 109.101547 126170.0 111.044678 11595.0 111.117027 6921.0 117.07016 37762.0 118.687233 5662.0 119.085854 173701.0 120.090622 4284.0 121.065079 39402.0 121.10144 65831.0 123.117073 310108.0 125.059883 6421.0 127.075706 5379.0 128.061722 7334.0 129.070068 28317.0 130.078064 10087.0 131.085587 186430.0 132.091949 4503.0 133.064407 6489.0 133.101196 135510.0 133.111893 7830.0 135.080627 27798.0 135.116959 24662.0 139.075211 8029.0 142.077667 11392.0 143.085632 59450.0 144.093323 34167.0 145.064743 8910.0 145.101303 212054.0 146.072296 10878.0 146.108154 27106.0 147.080475 10394.0 147.11705 71575.0 149.096558 9861.0 155.085068 9704.0 156.093597 34766.0 157.101334 108791.0 158.0103 5660.0 158.072952 18776.0 158.106659 21386.0 159.080795 43563.0 159.116745 245810.0 160.088043 5527.0 160.120499 8169.0 161.096207 125928.0 161.132462 86585.0 166.076035 5687.0 169.101334 8055.0 170.106918 9653.0 171.08017 34948.0 171.116867 70314.0 172.061432 4926.0 172.088043 22259.0 172.121902 6985.0 173.095779 34440.0 173.132568 53326.0 174.137573 4860.0 175.092041 4686.0 175.111862 24808.0 175.147903 51682.0 177.090988 67263.0 177.163071 18128.0 179.106522 60316.0 183.116135 4868.0 184.088196 6115.0 185.096512 64956.0 185.112671 6423.0 185.131577 40966.0 186.137375 6662.0 187.11174 57964.0 187.148163 63678.0 191.105881 47930.0 194.107849 5234.0 198.103836 8379.0 199.111877 26328.0 199.147079 42196.0 200.152161 5206.0 201.128784 10113.0 201.163437 131214.0 202.170959 25101.0 203.106964 8013.0 205.122238 143420.0 213.127426 27726.0 213.164185 20371.0 217.122101 24249.0 219.137558 9340.0 227.142349 19250.0 231.13623 7777.0 241.158249 18715.0 241.19577 21079.0 245.153107 43965.0 255.177658 8262.0 255.210144 82157.0 256.213104 8537.0 265.196411 5932.0 283.2052 120912.0 286.189087 20315.0 301.215698 561340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125857 PEPMASS=347.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 3-{4-[(1E)-2-cyano-2-(ethoxycarbonyl)vinyl]phenyl}(2Z)-2-cyanoprop-2-eno ate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C(C#N)=Cc1ccc(C=C(C#N)C(=O)OCC)cc1 INCHI=InChI=1S/C18H16N2O4/c1-3-23-17(21)15(11-19)9-13-5-7-14(8-6-13)10-16(12-20)18(22)24-4-2/h5-10H,3-4H2,1-2H3/b15-9-,16-10+ INCHIAUX=TUUWXQUTXGOUAI-CKOAPEAFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125857 SCANS=23421 50.15097 2346.0 56.47562 2087.0 80.947853 4810.0 128.559113 2183.0 209.416107 7938.0 347.099518 299477.0 347.218567 205473.0 366.593719 2902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125858 PEPMASS=433.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yl 3,4-dimethoxybenzoa te CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)cc1 INCHI=InChI=1S/C25H20O7/c1-28-17-7-4-15(5-8-17)12-23-24(26)19-10-9-18(14-21(19)32-23)31-25(27)16-6-11-20(29-2)22(13-16)30-3/h4-14H,1-3H3/b23-12- INCHIAUX=CUTHBVZLMDAFNG-FMCGGJTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125858 SCANS=23422 53.03651 3799.0 53.039089 48889.0 55.018242 4551.0 65.038933 15008.0 66.046791 35652.0 66.735123 2860.0 67.054329 2705.0 68.997322 11292.0 69.033813 10487.0 77.038887 11473.0 79.054527 109979.0 79.54422 2614.0 81.033836 6701.0 81.070038 30554.0 82.041283 5546.0 91.054352 4564.0 92.025513 4365.0 92.367813 3448.0 94.041428 69990.0 95.049171 22092.0 97.027763 4488.0 98.036263 14347.0 104.274651 3525.0 105.03373 6558.0 107.012306 3405.0 107.049026 12223.0 109.028603 26056.0 109.064781 65242.0 111.007607 12011.0 119.618401 2976.0 121.028587 16140.0 122.036133 93587.0 126.031052 45630.0 130.454636 3060.0 134.802536 2538.0 136.195755 3102.0 137.023315 4297.0 137.059357 3887.0 141.054428 10449.0 154.026291 12533.0 155.056824 3995.0 155.070236 87750.0 165.054611 2111537.0 166.988541 2733.0 268.707581 2981.0 337.922699 3563.0 433.127258 91981.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125859 PEPMASS=183.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-Dihydroxymandelic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) INCHIAUX=RGHMISIYKIHAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125859 SCANS=23423 60.702389 5568.0 62.556412 5404.0 97.029907 5523.0 104.275299 6449.0 108.022232 6377.0 109.028816 8200.0 110.551086 5260.0 114.644043 5450.0 118.642448 7033.0 121.029716 10212.0 131.602432 6902.0 136.016861 21660.0 137.024445 2575750.0 139.040146 24466.0 165.019577 11359.0 167.989349 5852.0 183.02977 277581.0 201.649109 5426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125860 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-Dihydroxymandelic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) INCHIAUX=RGHMISIYKIHAJW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125860 SCANS=23424 62.752819 1955.0 63.71048 2216.0 65.039322 280757.0 67.37854 2407.0 71.013512 14536.0 77.039307 2592.0 77.162453 2247.0 79.302162 2114.0 83.049782 35198.0 84.960297 11446.0 89.880707 2157.0 92.358803 2560.0 93.034073 223826.0 97.028748 2442.0 103.892532 2249.0 104.263199 2465.0 105.033783 5099.0 110.404266 2082.0 111.044479 859642.0 121.028664 63478.0 125.024307 5019.0 139.039078 338716.0 143.968323 3576.0 149.009766 5319.0 149.023438 179946.0 167.033981 233374.0 167.079254 12860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125861 PEPMASS=183.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl vanillate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)c1ccc(O)c(OC)c1 INCHI=InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 INCHIAUX=BVWTXUYLKBHMOX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125861 SCANS=23425 53.03928 98553.0 55.01862 8171.0 56.942909 78649.0 60.528069 5983.0 61.175892 5756.0 65.03936 7194.0 67.054817 9168.0 69.27919 5427.0 71.150146 5509.0 72.937737 197660.0 73.940208 5856.0 79.054832 484466.0 81.03392 7253.0 88.932533 9199.0 89.940308 8335.0 90.495354 5753.0 90.948128 67338.0 92.359329 5428.0 95.049683 61424.0 98.984528 92672.0 99.146599 6715.0 99.948677 5129.0 105.033707 8903.0 105.044823 8524.0 107.049492 660176.0 108.021149 9653.0 109.028664 118605.0 113.963943 222972.0 118.94339 6964.0 123.044052 23498.0 124.052002 917548.0 125.059639 32859.0 127.015793 11957.0 130.966446 23369.0 131.974274 76142.0 139.074936 38980.0 141.054199 13043.0 141.95874 42364.0 148.976852 30408.0 151.038864 1174764.0 154.026047 11206.0 155.973892 5944.0 159.969452 54384.0 177.955933 7796.0 183.064957 241047.0 221.394318 5467.0 277.812958 6319.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125862 PEPMASS=89.0244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glyceraldehyde CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=CC(O)CO INCHI=InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 INCHIAUX=MNQZXJOMYWMBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125862 SCANS=23426 60.99255 14771.0 63.549141 3739.0 66.738747 4445.0 68.844414 3649.0 69.452438 3766.0 69.791183 4189.0 71.013512 26287.0 73.059929 3764.0 87.008667 17697.0 88.988091 7410.0 89.024292 634039.0 89.956367 3868.0 157.962189 4451.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125863 PEPMASS=291.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-fluorophenyl)methyl 3,5-dimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)cc(C(=O)OCc2ccc(F)cc2)c1 INCHI=InChI=1S/C16H15FO4/c1-19-14-7-12(8-15(9-14)20-2)16(18)21-10-11-3-5-13(17)6-4-11/h3-9H,10H2,1-2H3 INCHIAUX=PRJZKOMCGQHMEC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125863 SCANS=23427 57.014061 3235.0 57.790619 2339.0 59.0298 3363.0 62.824108 2390.0 63.10799 2542.0 79.054466 5177.0 82.400047 2702.0 83.029449 51162.0 91.054649 4546.0 93.069717 2690.0 104.285156 2686.0 105.069862 2524.0 107.049477 2457.0 107.086143 3377.0 109.044907 2873377.0 110.048332 4278.0 120.080803 4725.0 125.646767 2333.0 134.096741 4007.0 150.071976 4203.0 151.07605 22976.0 154.102325 3181.0 165.054657 12846.0 195.065262 35657.0 210.044052 3511.0 233.153046 18210.0 238.553406 2521.0 247.558853 10846.0 249.184738 45659.0 256.56485 11429.0 259.067474 4349.0 270.570892 2603.0 274.4263 2450.0 291.103363 27952.0 291.194122 30380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125864 PEPMASS=418.141 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-methylphenyl)-3-(4-prop-2-enyloxyphenyl)prop-2-en- 1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C26H21NO3/c1-3-16-29-21-14-10-19(11-15-21)17-22(25(28)20-12-8-18(2)9-13-20)26-27-23-6-4-5-7-24(23)30-26/h3-15,17H,1,16H2,2H3/b22-17+ INCHIAUX=UVASKESEGAJDKK-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125864 SCANS=23428 56.407822 2366.0 66.736938 2555.0 72.664948 2255.0 92.367683 3300.0 126.400673 2266.0 138.514481 3108.0 152.788177 2643.0 166.377762 2423.0 376.10141 2473.0 377.101288 31056.0 418.140533 775136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125865 PEPMASS=396.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2Z)-2-benzoxazol-2-yl-1-(4-methylphenyl)-3-(4-prop-2-enyloxyphenyl)prop-2-en- 1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCOc1ccc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C26H21NO3/c1-3-16-29-21-14-10-19(11-15-21)17-22(25(28)20-12-8-18(2)9-13-20)26-27-23-6-4-5-7-24(23)30-26/h3-15,17H,1,16H2,2H3/b22-17+ INCHIAUX=UVASKESEGAJDKK-OQKWZONESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125865 SCANS=23429 55.148899 2587.0 56.098122 2641.0 65.038811 19461.0 66.730377 2626.0 67.054451 12176.0 67.833481 2690.0 79.054451 4285.0 91.054352 38416.0 95.04882 2568.0 104.266876 2932.0 105.032578 2761.0 105.069862 31514.0 109.064583 4147.0 115.053513 3290.0 117.069763 11466.0 119.049217 159609.0 119.059082 11065.0 120.04348 3003.0 129.069595 12899.0 131.085434 4018.0 136.186157 2872.0 143.085266 3870.0 145.064774 3165.0 146.059677 2800.0 153.069946 11291.0 155.085358 14618.0 157.065582 3603.0 159.031998 5785.0 160.039383 5100.0 165.069702 5865.0 167.085602 23559.0 168.093124 14864.0 178.077103 3547.0 179.086182 25070.0 180.092682 11466.0 181.064682 34292.0 181.100922 16053.0 182.073914 4420.0 191.087006 2855.0 193.101624 4192.0 194.108719 12328.0 195.08049 39512.0 195.115555 3277.0 196.088272 72138.0 197.095886 37224.0 203.083466 4299.0 204.093094 15364.0 207.066833 36695.0 208.075089 13670.0 208.090942 4897.0 209.082352 18654.0 210.090759 18906.0 222.102829 3045.0 233.082932 12337.0 234.091324 26197.0 235.062134 54784.0 236.069748 115598.0 237.12706 190523.0 248.105789 5486.0 254.080643 21719.0 257.084778 3130.0 261.078735 21689.0 262.054688 4385.0 262.085815 29924.0 263.058014 9639.0 264.065094 10473.0 276.101532 18069.0 280.095764 3727.0 282.077667 4253.0 298.121338 10808.0 304.096466 16511.0 310.121948 10029.0 312.101532 4999.0 322.106628 4631.0 326.117737 38184.0 327.126129 3282.0 338.113495 3638.0 354.112335 28836.0 355.116669 24881.0 396.158844 572244.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125866 PEPMASS=407.209 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(1E)-4-(2,6-dimethylphenoxy)-2-azabut-1-enyl]-2-{8-[(1E)-4-(2,6-dimethylphe noxy)-2-azabut-1-enyl]-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)}- 3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cccc(C)c1OCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCOc5c(C)cccc5C)c4c3O)c(O)c12 INCHI=InChI=1S/C50H56N2O8/c1-25(2)37-33-21-31(9)39(45(55)41(33)35(43(53)47(37)57)23-51-17-19-59-49-27(5)13-11-14-28(49)6)40-32(10)22-34-38(26(3)4)48(58)44(54)36(42(34)46(40)56)24-52-18-20-60-50-29(7)15-12-16-30(50)8/h11-16,21-26,53-58H,17-20H2,1-10H3/b51-23+,52-24+ INCHIAUX=OSKINZBGTYCDRU-JADLMOLYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125866 SCANS=23430 74.419312 2633.0 79.054497 5008.0 91.054161 3624.0 92.376198 2842.0 104.29821 2509.0 105.069923 34445.0 107.048843 4785.0 121.064827 16054.0 121.101044 13183.0 122.072342 18312.0 123.080757 9443.0 133.064362 20229.0 149.096008 32698.0 166.122543 83358.0 167.125763 4370.0 181.453323 2956.0 183.553909 2609.0 185.057846 2516.0 197.07782 9438.0 199.074982 5289.0 202.070023 3086.0 204.066605 5024.0 211.075195 11353.0 214.06218 33550.0 218.06604 4050.0 219.092545 3213.0 220.060059 4166.0 220.08049 12768.0 220.484146 2743.0 220.562866 2973.0 224.084091 4931.0 225.072083 4874.0 225.575485 6016.0 226.061066 4699.0 226.566605 12104.0 227.070038 31352.0 227.573929 6213.0 227.601837 3031.0 228.076828 4469.0 228.593735 13401.0 232.613846 8830.0 233.087158 3521.0 233.604187 18145.0 234.077499 27346.0 234.581665 15739.0 235.085098 3269.0 235.581833 3798.0 236.088409 14088.0 240.592178 3654.0 241.098877 5664.0 241.602661 18962.0 242.093369 21286.0 242.589569 31495.0 243.09668 16162.0 246.614502 4671.0 247.602097 47686.0 248.103577 30706.0 249.095108 5668.0 249.597839 3656.0 250.60759 4728.0 252.103851 3036.0 254.117462 4598.0 254.609955 4788.0 255.109406 11335.0 255.622192 29454.0 256.101135 10454.0 256.606689 16806.0 257.108002 12727.0 261.125336 5125.0 263.122192 10839.0 263.615326 3297.0 268.132477 21766.0 269.141846 28749.0 277.138123 10184.0 284.127045 3041.0 324.651031 101676.0 325.153198 12829.0 338.173157 6217.0 346.173645 10475.0 407.208466 948646.0 407.710083 223364.0 411.122528 5216.0 424.137421 3344.0 425.136597 13006.0 439.156128 6220.0 440.156403 3631.0 441.177032 3950.0 446.239838 3325.0 453.133789 17718.0 454.138214 5043.0 465.171631 4534.0 467.147064 42375.0 468.151337 33226.0 469.166351 11228.0 483.17926 91179.0 484.182129 12756.0 494.190155 3268.0 500.208984 5483.0 510.229614 22152.0 528.240479 4171.0 648.295349 73483.0 649.298279 11566.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125867 PEPMASS=172.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Cyanocoumarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2ccccc2oc1=O INCHI=InChI=1S/C10H5NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H INCHIAUX=QKJALQPLNMEDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125867 SCANS=23431 51.023441 5164.0 53.039059 12773.0 63.673248 2399.0 71.929626 97050.0 71.951813 2507.0 72.04464 5464.0 72.93737 47138.0 73.04805 4399.0 77.038849 14813.0 84.959953 3053.0 89.038628 27975.0 89.070847 9801.0 89.906311 13764.0 89.939957 233578.0 90.074493 3364.0 90.947853 13145.0 91.054291 6006.0 95.049057 10329.0 97.007423 3835.0 107.950348 227032.0 112.955757 10211.0 113.963333 6174.0 116.049438 213812.0 118.666733 2872.0 119.049278 5267.0 120.672829 2579.0 125.960876 188116.0 128.049332 410642.0 129.045151 20466.0 130.966248 312452.0 132.512497 26753.0 134.061539 2390.0 136.216492 2523.0 138.514526 2870.0 141.517868 10434.0 143.03598 4107.0 144.043167 56944.0 146.059998 80375.0 148.976837 574389.0 160.525513 4517.0 161.189789 2510.0 171.993561 81241.0 172.039062 1338134.0 172.152512 13536.0 190.049973 13425.0 213.065735 3975.0 318.205963 2540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125868 PEPMASS=171.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Cyanocoumarin CollisionEnergy:205060 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#Cc1cc2ccccc2oc1=O INCHI=InChI=1S/C10H5NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H INCHIAUX=QKJALQPLNMEDAV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125868 SCANS=23432 52.885689 2089.0 55.054691 20712.0 55.44355 2361.0 55.934681 4328.0 56.964901 2034.0 72.044708 149981.0 72.049271 5279.0 72.937462 16802.0 78.917809 2315.0 78.997162 12495.0 83.08567 42604.0 88.908043 4240.0 88.952682 94816.0 88.968224 2235.0 89.07106 125919.0 90.94783 3795.0 91.041687 13787.0 92.394592 2898.0 97.007492 51417.0 106.963013 12330.0 113.963478 10818.0 115.041481 57087.0 115.912621 2162.0 120.023239 23180.0 124.973053 2826.0 127.04052 3020.0 127.50219 2765.0 128.950577 10035.0 129.934311 4693.0 129.952286 13487.0 130.007507 20416.0 130.96611 3462.0 131.973526 8392.0 133.052139 3550.0 136.507812 36003.0 143.036423 342766.0 145.512711 16386.0 146.961075 10706.0 147.944672 9935.0 147.964157 4370.0 147.989319 3249.0 148.017868 40592.0 158.961609 2563.0 171.031387 59397.0 171.048569 3382.0 171.054916 3652.0 171.099594 21908.0 171.148972 129078.0 185.429993 2638.0 216.511612 2769.0 309.128815 2252.0 341.153809 2360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125869 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homovanillic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125869 SCANS=23433 51.08252 2210.0 55.98996 2281.0 60.336788 2119.0 66.738548 2007.0 68.995407 194157.0 73.949097 3052.0 82.393112 3202.0 84.991058 3098.0 86.986237 134774.0 92.993736 65066.0 93.034767 2875.0 95.050568 3627.0 107.050697 5126.0 111.341782 2088.0 111.368134 2015.0 112.985626 275134.0 115.339996 2200.0 118.645691 2156.0 121.029518 33598.0 122.037354 59608.0 123.008476 2133.0 123.045418 15122.0 124.016296 15206.0 133.206039 2176.0 136.016556 19565.0 136.053162 10703.0 136.200775 2822.0 136.983688 85856.0 136.995422 3831.0 137.024338 26712.0 137.060791 214632.0 152.918427 3383.0 154.027252 28569.0 157.959625 2518.0 168.0439 3703.0 180.973907 14782.0 181.050735 41852.0 358.482971 2335.0 375.029785 2427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125870 PEPMASS=267.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=stearic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCCCC(=O)O INCHI=InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) INCHIAUX=QIQXTHQIDYTFRH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125870 SCANS=23434 50.42664 4222.0 53.002861 44333.0 53.0392 9799.0 55.05484 200203.0 55.091469 5014.0 57.070499 1621734.0 65.038857 5951.0 67.054771 672184.0 69.070389 364112.0 71.049782 9868.0 71.086037 1101130.0 79.054573 29857.0 81.070297 742740.0 82.573936 4828.0 83.085907 364119.0 85.065132 34515.0 85.101547 536982.0 93.070099 30389.0 95.085808 1015624.0 97.10141 305432.0 98.983994 5501.0 99.080482 18838.0 99.116943 23903.0 104.263863 4494.0 107.08506 4369.0 109.101372 390608.0 111.117012 102968.0 123.117012 171417.0 125.132347 17434.0 136.18309 5328.0 137.132599 62209.0 151.148468 21972.0 186.004532 8613.0 249.259369 8974.0 267.267914 58398.0 418.848511 4438.0 485.201843 5856.0 563.184082 4921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125871 PEPMASS=197.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DHZBEENLJMYSHQ-UHFFFAOYSA-N CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC12C(=O)OC(=O)C1(C)C1CCC2O1 INCHI=InChI=1S/C10H12O4/c1-9-5-3-4-6(13-5)10(9,2)8(12)14-7(9)11/h5-6H,3-4H2,1-2H3 INCHIAUX=DHZBEENLJMYSHQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125871 SCANS=23435 53.039139 5877.0 53.215172 2424.0 54.59671 2551.0 55.018311 5743.0 55.054649 25911.0 55.154701 2547.0 55.934959 4714.0 56.965221 19617.0 57.033951 17214.0 59.049622 3001.0 60.958012 3813.0 61.011181 14208.0 65.039017 17952.0 67.054604 186347.0 69.033821 42850.0 69.070374 5095.0 70.95816 2895.0 70.980766 3990.0 71.049553 5599.0 71.93 3319.0 72.937279 12696.0 77.445824 2301.0 79.021469 15354.0 79.054543 79130.0 81.070107 172599.0 83.049309 44051.0 83.086067 4488.0 85.028618 16972.0 85.065079 11795.0 89.940536 3261.0 90.948051 5517.0 91.054298 76339.0 93.069847 55409.0 95.049316 60726.0 95.085587 1460689.0 97.064972 15090.0 97.101257 10211.0 99.044121 5682.0 99.080437 10383.0 103.054329 5412.0 104.271263 3105.0 105.069817 147309.0 107.049263 4847.0 107.085457 545929.0 108.056793 24813.0 109.064613 81340.0 111.043877 10619.0 113.059517 11045.0 113.096512 2491.0 118.924767 2794.0 119.060341 4367.0 121.06485 4362.0 123.044769 22068.0 123.080353 827122.0 124.05217 3263.0 125.059601 31692.0 125.096024 47709.0 125.961227 3009.0 127.038582 2990.0 127.075333 3702.0 133.06488 36068.0 137.059769 12036.0 137.390472 2616.0 141.054382 10975.0 141.091156 73528.0 150.951385 5958.0 151.075317 245455.0 153.043793 5230.0 154.037781 11520.0 162.04837 5193.0 163.042526 11271.0 164.550964 3642.0 165.545135 4602.0 168.961945 3580.0 169.085876 112817.0 170.49826 2942.0 173.017731 2597.0 179.069885 62154.0 182.981476 2911.0 197.080688 185599.0 215.091324 4519.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125872 PEPMASS=135.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CARVEOL CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CC=C(C)C(O)C1 INCHI=InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9-11H,1,5-6H2,2-3H3 INCHIAUX=BAVONGHXFVOKBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125872 SCANS=23436 52.317581 2166.0 53.039181 15592.0 55.05471 14898.0 56.965229 8909.0 65.038986 10925.0 67.054649 10849.0 69.070312 13475.0 73.936653 2080.0 75.062737 1973.0 79.054626 43250.0 81.069969 3607.0 91.054398 91171.0 92.354713 3062.0 93.070038 193847.0 95.007858 2186.0 95.049454 3225.0 104.258453 2787.0 105.069847 41370.0 106.041229 3662.0 107.085564 550578.0 109.065033 9311.0 118.620064 2043.0 119.060364 3969.0 119.085869 2417.0 135.080811 4617.0 135.116852 54460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125873 PEPMASS=313.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2Z)-2-(4-chlorophenyl)-3-(6-methoxy(2H-benzo[d]1,3-dioxolen-5-yl))prop-2-enen itrile CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc2c(cc1C=C(C#N)c1ccc(Cl)cc1)OCO2 INCHI=InChI=1S/C17H12ClNO3/c1-20-15-8-17-16(21-10-22-17)7-12(15)6-13(9-19)11-2-4-14(18)5-3-11/h2-8H,10H2,1H3/b13-6+ INCHIAUX=OCXFBOPXNCBVFS-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125873 SCANS=23437 57.07032 3594.0 60.081268 5653.0 66.046791 5103.0 73.983223 3262.0 84.959999 19108.0 91.05452 32102.0 104.334717 2728.0 121.028503 85654.0 122.036133 6046.0 125.015244 3605.0 133.028412 41495.0 135.04361 3533.0 138.99411 3266.0 141.058014 3333.0 149.023849 32687.0 150.031311 73292.0 163.018372 3189.0 163.038757 20302.0 174.90004 4525.0 177.057419 242144.0 186.023483 4175.0 192.910416 15179.0 194.060532 4307.0 205.052383 47817.0 210.922043 2543.0 212.026138 65415.0 212.752487 2582.0 215.026749 3867.0 220.07486 3655.0 233.046783 11141.0 240.021011 609635.0 243.020737 2916.0 247.060638 3834.0 248.902161 5057.0 254.036255 4607.0 261.079163 3543.0 262.049683 15215.0 262.083008 2924.0 263.057861 118016.0 266.911743 5246.0 268.01593 956980.0 271.917206 3686.0 285.029816 4250.0 298.026276 56623.0 309.040833 10167.0 310.769318 2812.0 312.042664 10131.0 313.049805 1140484.0 313.233521 25235.0 313.365906 28024.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125874 PEPMASS=248.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl (2E)-3-(3,5-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(C#N)=Cc1cc(OC)cc(OC)c1 INCHI=InChI=1S/C13H13NO4/c1-16-11-5-9(6-12(7-11)17-2)4-10(8-14)13(15)18-3/h4-7H,1-3H3/b10-4+ INCHIAUX=ZKHOXTODPQHRSK-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125874 SCANS=23438 56.449261 1973.0 61.226898 2377.0 75.502876 2294.0 84.958977 2286.0 91.053978 2373.0 103.05407 2732.0 104.287666 2480.0 116.048607 2843.0 117.057129 12117.0 119.049057 2976.0 124.475693 2403.0 128.04924 11534.0 130.065109 13552.0 132.056793 2670.0 133.064468 13241.0 143.036652 2657.0 144.044189 11424.0 145.052261 29072.0 147.043488 3746.0 156.043854 4295.0 157.051895 4670.0 158.023621 3482.0 158.05986 17867.0 160.07547 25712.0 161.059525 30703.0 170.059509 4723.0 170.86261 2562.0 171.02977 2883.0 173.046844 168489.0 174.052841 4719.0 181.085327 3664.0 185.047287 3331.0 186.055481 8804.0 187.059296 11526.0 188.070221 135442.0 189.054123 17672.0 189.073196 4722.0 190.08049 3260.0 198.054703 3838.0 201.041351 55805.0 216.065201 495374.0 217.069305 3405.0 220.066193 2671.0 234.075729 98185.0 248.090851 220513.0 267.558014 2439.0 271.681732 2662.0 271.713654 2558.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125875 PEPMASS=247.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl (2E)-3-(3,5-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C(C#N)=Cc1cc(OC)cc(OC)c1 INCHI=InChI=1S/C13H13NO4/c1-16-11-5-9(6-12(7-11)17-2)4-10(8-14)13(15)18-3/h4-7H,1-3H3/b10-4+ INCHIAUX=ZKHOXTODPQHRSK-ONNFQVAWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125875 SCANS=23439 73.685989 2356.0 73.956711 2613.0 82.401573 2212.0 92.380432 3044.0 102.045776 4067.0 103.053871 9952.0 104.288628 2466.0 110.508636 2496.0 111.055168 12090.0 116.049431 4497.0 117.033371 3295.0 117.057518 2926.0 119.048424 2262.0 127.041748 5054.0 128.049805 4112.0 129.057175 5103.0 130.065033 19206.0 131.048737 10727.0 132.056793 9988.0 137.059509 15864.0 143.036316 4712.0 144.044434 4675.0 145.05191 15118.0 146.059387 8555.0 148.05188 2884.0 151.075531 4130.0 156.044006 4915.0 157.051437 20374.0 158.059753 71714.0 159.043442 4007.0 159.067581 12032.0 160.075485 28706.0 161.046051 3676.0 161.05954 37144.0 172.038925 17140.0 173.047028 16974.0 174.055115 5265.0 176.070511 5614.0 181.085709 2600.0 185.414032 2618.0 186.054733 133389.0 187.062439 9798.0 188.046555 9862.0 188.070282 67344.0 189.054398 26988.0 189.078018 52595.0 200.031586 2970.0 201.041855 9885.0 202.050217 4828.0 204.065216 9232.0 212.652054 2749.0 214.048996 3967.0 216.06517 45375.0 217.07254 4996.0 219.065308 26345.0 220.657394 2301.0 231.052734 4078.0 232.06012 10788.0 246.075226 12687.0 247.083191 291680.0 247.107681 23595.0 313.303375 2223.0 391.899353 2442.0 424.899597 2716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125876 PEPMASS=485.399 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0< 8,13>]tetracos-10-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C5OCC4(CCC5(C)C)CCC23C)C1(C)C INCHI=InChI=1S/C32H52O3/c1-20(33)35-24-12-13-29(6)22(28(24,4)5)11-14-31(8)23(29)10-9-21-25-26-27(2,3)15-17-32(25,19-34-26)18-16-30(21,31)7/h21-26H,9-19H2,1-8H3 INCHIAUX=XFGCWXJSPYRAAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125876 SCANS=23440 50.46769 2248.0 54.869549 2992.0 55.054829 13343.0 61.603741 2358.0 66.758408 2435.0 67.054558 24616.0 69.070137 26072.0 74.342796 2383.0 79.054527 13655.0 81.070183 49263.0 82.400864 2744.0 83.085571 11467.0 91.054443 5673.0 93.06987 39824.0 93.901894 2675.0 95.085609 93326.0 97.101097 5586.0 105.069923 33260.0 107.085503 62283.0 109.101158 60250.0 119.085342 47243.0 121.101143 63608.0 123.116562 18375.0 131.0858 3900.0 133.101196 22421.0 135.116653 38010.0 137.132187 5192.0 145.100952 11504.0 147.116776 27253.0 149.132339 16296.0 153.625061 2868.0 159.116943 15044.0 161.132523 15988.0 163.148102 18165.0 175.148239 17553.0 177.163635 14366.0 187.148285 13995.0 189.164001 14685.0 191.179047 124144.0 201.164047 6223.0 203.179123 19791.0 205.194672 12440.0 208.758575 5426.0 215.179764 10921.0 217.194672 51342.0 235.205399 29374.0 407.366852 20916.0 425.376068 25575.0 470.307495 2797.0 485.313934 13354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125877 PEPMASS=467.388 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.0<1,18>.0<4,17>.0<5,14>.0< 8,13>]tetracos-10-yl acetate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C5OCC4(CCC5(C)C)CCC23C)C1(C)C INCHI=InChI=1S/C32H52O3/c1-20(33)35-24-12-13-29(6)22(28(24,4)5)11-14-31(8)23(29)10-9-21-25-26-27(2,3)15-17-32(25,19-34-26)18-16-30(21,31)7/h21-26H,9-19H2,1-8H3 INCHIAUX=XFGCWXJSPYRAAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125877 SCANS=23441 53.039001 4748.0 55.054741 27448.0 57.07019 12501.0 64.214493 2382.0 67.054604 63123.0 67.923897 2521.0 69.066429 4182.0 69.070229 75968.0 71.180992 2610.0 73.95768 2865.0 77.62471 2646.0 79.050583 2353.0 79.054443 37717.0 81.064941 4418.0 81.070107 138549.0 83.08596 22976.0 91.054237 40065.0 93.070007 101283.0 95.085579 181971.0 97.100853 17515.0 105.061859 4632.0 105.069847 120612.0 107.085419 154778.0 109.101173 106395.0 111.116898 2980.0 117.069313 12057.0 119.085388 126291.0 121.101082 106709.0 123.11676 54596.0 131.085571 36915.0 133.101196 72118.0 135.116806 77551.0 137.13179 20543.0 143.086075 4798.0 145.100998 56035.0 147.116669 67267.0 149.119049 2987.0 149.132217 70212.0 151.147995 3481.0 157.102066 3923.0 159.11673 49028.0 161.132278 61693.0 163.147827 54164.0 165.657639 3192.0 173.132187 21531.0 175.148056 59656.0 177.163376 50781.0 185.132095 5213.0 187.147934 131265.0 189.163376 61030.0 191.179108 63558.0 199.148422 3745.0 201.163452 41876.0 203.179718 56001.0 205.19516 4784.0 213.163055 6427.0 215.179337 45754.0 217.172424 4805.0 217.194824 85908.0 219.208923 4654.0 227.178665 12199.0 229.193344 12453.0 231.209763 16955.0 241.194778 3817.0 243.210159 11049.0 245.224777 12303.0 257.22699 25198.0 259.241547 10041.0 269.225616 3923.0 271.240662 3280.0 283.240967 12156.0 297.255798 2942.0 337.287384 3860.0 351.30484 4332.0 407.366577 223548.0 467.085205 15135.0 467.319214 5849.0 467.387451 44352.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125878 PEPMASS=349.216 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bexarotene CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125878 SCANS=23442 55.054722 24971.0 55.05722 3211.0 57.07029 4784.0 67.054581 2469.0 69.070236 167268.0 83.085457 6227.0 84.23822 2331.0 91.054192 25035.0 103.054192 46479.0 105.069878 22709.0 111.116943 26012.0 115.054047 16928.0 117.069542 9734.0 119.048958 19355.0 119.08548 4363.0 128.061783 16819.0 129.069763 80591.0 135.044113 27237.0 136.015106 6126.0 142.077438 12577.0 143.085266 35867.0 143.541412 2660.0 145.100464 10800.0 147.043961 236700.0 149.059769 9820.0 156.093277 4265.0 157.101059 63880.0 169.100906 3548.0 171.116623 26788.0 178.077377 11631.0 179.085266 10246.0 183.116669 19185.0 188.070511 11277.0 191.086121 11418.0 192.093262 44251.0 193.099976 10983.0 197.132065 37236.0 205.101044 15823.0 206.108505 12232.0 207.116745 16052.0 211.147568 4847.0 212.155884 38658.0 219.117157 5064.0 220.123581 2779.0 227.179245 65815.0 229.15889 5080.0 233.096558 4090.0 235.146805 2885.0 236.082779 5487.0 237.090836 3190.0 247.110916 3581.0 251.106537 85325.0 261.128174 6310.0 265.121979 45361.0 279.137634 117532.0 291.137939 5657.0 293.15271 29587.0 305.153839 5518.0 319.169098 5779.0 320.176819 6294.0 331.205933 24126.0 334.190491 5702.0 349.216248 719432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125879 PEPMASS=347.202 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Bexarotene CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125879 SCANS=23443 73.95475 2818.0 104.664162 2990.0 108.998253 2552.0 111.944443 2250.0 185.401703 2710.0 196.590103 2366.0 231.217133 2389.0 254.831055 2377.0 257.153503 5414.0 270.83075 2337.0 303.176117 6247.0 303.211395 90641.0 305.191467 61494.0 317.189484 4794.0 319.206177 12452.0 335.202606 13077.0 347.201782 1092976.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125880 PEPMASS=331.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bexarotene CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C INCHI=InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26) INCHIAUX=NAVMQTYZDKMPEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125880 SCANS=23444 53.881618 2165.0 55.054581 13007.0 55.351158 2243.0 57.070271 22542.0 69.070236 111043.0 78.046402 4304.0 83.08564 4587.0 98.984016 4648.0 102.04612 4669.0 104.26963 3445.0 111.116539 14206.0 115.896408 2566.0 118.631866 3012.0 123.20446 2442.0 134.036163 37599.0 178.076996 4789.0 185.133575 3618.0 187.147034 2591.0 191.087265 2712.0 192.092819 26787.0 193.100845 5713.0 202.077454 3061.0 203.085205 18235.0 204.09285 10553.0 205.101471 23050.0 211.147278 3742.0 216.093231 4707.0 217.100906 50405.0 218.108749 24016.0 219.116531 19211.0 220.087234 5036.0 221.096985 3031.0 230.108734 4422.0 231.11676 41419.0 232.12439 9619.0 233.095764 10275.0 233.132858 27727.0 243.119858 2418.0 244.124634 9840.0 245.131836 19976.0 246.101059 3386.0 247.112427 3767.0 247.147751 5918.0 258.139435 5469.0 259.147736 20738.0 261.12796 32197.0 264.113708 18456.0 266.923981 2752.0 273.13092 4338.0 273.163269 41700.0 278.130646 17770.0 287.141785 3274.0 288.186157 3866.0 301.157776 2522.0 320.13269 2919.0 320.176422 157467.0 331.205261 926316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125881 PEPMASS=255.232 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=palmitoleic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC=CCCCCCCCC(=O)O INCHI=InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- INCHIAUX=SECPZKHBENQXJG-FPLPWBNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125881 SCANS=23445 55.01823 3759.0 55.054771 95501.0 55.806671 2759.0 56.924 2549.0 57.033951 4297.0 57.0704 149134.0 59.04961 4715.0 67.054703 50061.0 69.07032 177238.0 71.049522 6395.0 71.08596 86240.0 73.065468 3146.0 75.026573 2916.0 79.054527 33503.0 81.070229 94081.0 83.049309 14074.0 83.085861 144772.0 85.064972 13076.0 85.101418 43861.0 91.054733 3397.0 93.070129 55091.0 95.085693 79767.0 97.064911 44385.0 97.101418 77671.0 99.081177 4708.0 107.08564 55779.0 109.101402 42406.0 111.080589 26047.0 111.116913 22844.0 115.076019 10533.0 115.112389 2996.0 115.964684 3584.0 121.101334 52467.0 123.116982 26120.0 125.096123 27320.0 125.132973 3931.0 129.091568 5760.0 135.116928 57329.0 137.132538 7475.0 139.11145 24238.0 143.106476 10798.0 149.132721 50711.0 151.858154 3309.0 153.127701 21840.0 157.121384 3514.0 158.983032 6544.0 163.148666 38313.0 164.984985 4773.0 166.985229 6987.0 167.14267 21619.0 171.13826 5162.0 171.173798 3282.0 174.597015 3228.0 175.98468 4035.0 177.163818 7283.0 181.159195 6595.0 185.154251 3665.0 188.001526 12874.0 190.000854 35435.0 212.148849 4147.0 219.210938 97808.0 231.026566 4268.0 237.221405 61675.0 255.232132 18970.0 421.419891 2835.0 532.61615 3610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125882 PEPMASS=189.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycyl-L-leucine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)CN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125882 SCANS=23446 52.770359 2144.0 58.960831 2738.0 62.463039 2345.0 63.317848 1842.0 66.668739 2271.0 66.728012 2697.0 69.740143 1962.0 70.298019 1988.0 81.609871 2078.0 82.378548 2381.0 84.960022 4714.0 86.096626 866201.0 90.017082 2836.0 92.949516 3283.0 104.12645 2053.0 104.264702 2331.0 109.271797 2019.0 130.464294 2412.0 132.101868 322648.0 136.179749 3473.0 143.117935 194325.0 155.126572 2421.0 161.003036 2908.0 166.007782 2288.0 171.11235 4128.0 182.396103 2394.0 189.123306 27017.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125883 PEPMASS=187.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glycyl-L-leucine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)CN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-5(2)3-6(8(12)13)10-7(11)4-9/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1 INCHIAUX=DKEXFJVMVGETOO-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125883 SCANS=23447 61.49411 1979.0 66.740433 2562.0 73.040482 50090.0 76.465401 2368.0 104.280777 2988.0 118.647743 2351.0 118.942436 2402.0 129.986084 2056.0 130.087585 123535.0 143.119263 59694.0 156.955292 2129.0 187.109161 104325.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125884 PEPMASS=89.0244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Lactic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(=O)O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=JVTAAEKCZFNVCJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125884 SCANS=23448 60.992661 17463.0 66.745789 3034.0 67.486649 3038.0 71.013474 19231.0 76.127739 3365.0 87.00869 16157.0 88.987823 7600.0 89.024307 515331.0 90.32663 3520.0 104.292519 5688.0 157.97995 3749.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125885 PEPMASS=532.182 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(4-amino-6-morpholin-4-yl(1,3,5-triazin-2-yl))methoxy]-1,3-dimethyl-7-[(4-m ethylphenyl)methyl]-1,3,7-trihydropurine-2,6-dione CollisionEnergy:205060" [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(Cn2c(OCc3nc(N4CCOCC4)[nH]c(=N)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1 INCHI=InChI=1S/C23H27N9O4/c1-14-4-6-15(7-5-14)12-32-17-18(29(2)23(34)30(3)19(17)33)27-22(32)36-13-16-25-20(24)28-21(26-16)31-8-10-35-11-9-31/h4-7H,8-13H2,1-3H3,(H2,24,25,26,28) INCHIAUX=IFMCHYUDLRXNAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125885 SCANS=23449 50.488029 2832.0 51.790211 2292.0 54.247501 2612.0 66.098663 2582.0 73.967461 3193.0 78.037689 2662.0 82.416481 3632.0 103.650307 2549.0 105.070053 23153.0 113.071167 5173.0 157.385208 2717.0 219.111282 15102.0 226.075333 42225.0 247.129608 39101.0 248.058075 5256.0 305.100952 10848.0 306.107788 43224.0 307.115662 53167.0 332.146057 14074.0 394.135284 9836.0 427.113678 85962.0 428.12439 3300.0 451.218475 60509.0 473.201111 17792.0 532.184448 1006380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125886 PEPMASS=351.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',4,4',6'-Tetramethoxychalcone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=CC(=O)c2c(OC)cc(OC)cc2OC)cc1 INCHI=InChI=1S/C19H20O5/c1-21-14-8-5-13(6-9-14)7-10-16(20)19-17(23-3)11-15(22-2)12-18(19)24-4/h5-12H,1-4H3/b10-7+ INCHIAUX=JQNMAEHFTQBROH-JXMROGBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125886 SCANS=23450 54.54488 2511.0 56.96521 2606.0 62.262779 2394.0 64.105148 2317.0 68.649338 2246.0 77.46804 2229.0 81.439827 2155.0 86.738869 2594.0 96.475548 2562.0 125.344566 2319.0 145.841446 2121.0 161.595734 2152.0 207.456345 13554.0 222.213562 2373.0 243.923218 2691.0 263.160034 3611.0 328.027435 3210.0 350.986969 11195.0 351.119781 620601.0 351.214569 18646.0 369.124939 2949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125887 PEPMASS=309.149 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-[4-(tert-butyl)phenyl]-3-hydroxy-7-methylchromen-4-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(=O)c(O)c(-c3ccc(C(C)(C)C)cc3)oc2c1 INCHI=InChI=1S/C20H20O3/c1-12-5-10-15-16(11-12)23-19(18(22)17(15)21)13-6-8-14(9-7-13)20(2,3)4/h5-11,22H,1-4H3 INCHIAUX=MERJIIYFQYECPY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125887 SCANS=23451 51.614891 2371.0 53.25576 2246.0 57.0704 213013.0 57.687031 2703.0 58.960999 10143.0 89.747009 2192.0 90.699493 3227.0 105.033478 20819.0 108.232773 2658.0 119.04911 15842.0 119.41642 2596.0 135.044174 14595.0 136.974335 4603.0 147.044022 10577.0 154.985001 14597.0 172.996078 3233.0 179.085281 4637.0 186.263748 2708.0 214.989807 2619.0 253.08577 549516.0 267.192719 2728.0 279.101501 38181.0 281.221069 2758.0 293.115265 29298.0 294.124756 20436.0 309.148193 788558.0 309.202789 67630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125888 PEPMASS=365.162 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(1E)-2-(2-hydroxy-5-methylphenyl)-2-azavinyl]-2-{8-[(1E)-2-(2-hydroxy-5-met hylphenyl)-2-azavinyl]-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)}- 3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(O)c(N=Cc2c(O)c(O)c(C(C)C)c3cc(C)c(-c4c(C)cc5c(C(C)C)c(O)c(O)c(C=Nc6cc(C)ccc6O)c5c4O)c(O)c23)c1 INCHI=InChI=1S/C44H44N2O8/c1-19(2)33-25-15-23(7)35(41(51)37(25)27(39(49)43(33)53)17-45-29-13-21(5)9-11-31(29)47)36-24(8)16-26-34(20(3)4)44(54)40(50)28(38(26)42(36)52)18-46-30-14-22(6)10-12-32(30)48/h9-20,47-54H,1-8H3/b45-17+,46-18+ INCHIAUX=UUTSSGVKGXVTLV-YDTATPIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125888 SCANS=23452 53.03899 10214.0 61.285889 2803.0 73.952499 3018.0 76.038361 2626.0 78.046791 2727.0 79.054382 40561.0 90.97673 3347.0 94.065086 41450.0 98.351173 2383.0 99.85836 2511.0 106.064903 20769.0 107.049026 123226.0 122.059822 65026.0 123.067711 264123.0 124.075768 70749.0 125.059464 3458.0 134.05983 45617.0 157.974152 3602.0 197.095428 4189.0 199.07402 2880.0 200.083435 3968.0 201.08934 5020.0 211.578247 5107.0 214.061096 4012.0 225.090485 5314.0 225.577637 4414.0 227.069748 13994.0 228.077759 26047.0 229.082977 4336.0 233.087616 3460.0 234.580643 10582.0 235.083725 3188.0 243.101212 95430.0 244.103973 5572.0 288.601135 3439.0 296.115082 12303.0 303.626526 12749.0 364.654144 13575.0 365.16153 814633.0 365.662903 123682.0 409.144104 3447.0 411.122681 3275.0 425.13797 4097.0 426.146484 3607.0 441.171448 3246.0 453.129395 5918.0 457.19693 11152.0 468.154327 21309.0 469.163483 23836.0 470.170258 3851.0 483.181183 29644.0 485.195374 3895.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125889 PEPMASS=1083.47 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=plicamycin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 INCHI=InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8,65)51(64)24(7)71-37/h10,12,19-24,27-28,30-37,41-45,49-51,53-61,64-65H,11,13-17H2,1-9H3/t19-,20?,21?,22?,23?,24?,27+,28?,30?,31?,32?,33?,34?,35?,36?,37?,41+,42?,43?,44?,45?,49+,50+,51?,52?/m1/s1 INCHIAUX=CFCUWKMKBJTWLW-OQCYXQHVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125889 SCANS=23453 118.65564 5991.0 157.996719 5232.0 208.917145 17151.0 213.056229 8208.0 225.056091 28198.0 227.071579 8523.0 239.071564 24385.0 240.04245 11011.0 241.050858 394362.0 242.058807 41511.0 243.065689 24746.0 253.050125 33843.0 254.058792 37993.0 255.03363 7629.0 255.066772 41141.0 267.066681 42025.0 268.072968 24150.0 269.045776 1286451.0 270.05368 171463.0 271.061615 131043.0 279.066467 5610.0 282.053131 9068.0 283.063721 36735.0 285.076843 9771.0 294.05545 7174.0 295.060577 32956.0 296.068115 7766.0 313.069427 11972.0 324.064178 22220.0 325.071686 24879.0 341.067383 86583.0 506.961029 7404.0 530.172302 6558.0 531.185669 6621.0 678.262207 7512.0 935.393555 1121868.0 1007.41449 32216.0 1039.44043 178352.0 1083.465698 489023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125890 PEPMASS=358.209 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=e-64 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C1OC1C(=O)O)C(O)=NCCCCNC(=N)N INCHI=InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1 INCHIAUX=LTLYEAJONXGNFG-DCAQKATOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125890 SCANS=23454 55.018299 2299.0 55.05471 5503.0 55.755379 2556.0 56.11047 2335.0 57.03389 3829.0 60.056049 12044.0 64.637558 2424.0 67.603233 2441.0 68.997917 2686.0 69.070312 103727.0 70.029182 3921.0 71.013168 50382.0 72.081207 311366.0 84.044563 3027.0 84.080948 10346.0 86.023903 5992.0 86.096718 75451.0 87.007942 3398.0 88.039391 14779.0 89.023521 37006.0 97.076149 61107.0 101.023262 11438.0 104.034363 9492.0 112.075211 4268.0 114.102692 122819.0 126.091377 4838.0 132.029282 88045.0 144.029358 57176.0 158.04483 10084.0 162.039459 4096.0 172.096512 17517.0 180.717453 2986.0 182.080276 2601.0 190.018723 2476.0 200.091965 88142.0 203.773926 2503.0 209.952744 4410.0 244.214432 3584.0 244.935455 2637.0 246.296204 2296.0 289.97998 2542.0 292.916229 2627.0 299.158936 4735.0 330.210205 4769.0 341.181366 16899.0 358.208191 682216.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125891 PEPMASS=392.171 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=e-64 CollisionEnergy:205060 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C1OC1C(=O)O)C(O)=NCCCCNC(=N)N INCHI=InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1 INCHIAUX=LTLYEAJONXGNFG-DCAQKATOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125891 SCANS=23455 57.388481 2418.0 60.536819 3007.0 82.3993 2917.0 87.008598 18839.0 92.974564 3996.0 99.743019 2496.0 112.088081 11213.0 118.657677 3729.0 138.092499 3254.0 155.082184 29939.0 169.085464 3564.0 185.166382 19704.0 198.972946 2398.0 200.177246 5791.0 211.107483 4212.0 214.190002 2378.0 226.156403 15999.0 226.19194 13545.0 227.189484 2976.0 268.177063 10256.0 268.214508 25413.0 294.195465 10423.0 312.203979 83015.0 320.172546 10461.0 338.183563 20417.0 356.193817 110487.0 392.170471 58520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125892 PEPMASS=356.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=e-64 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N=C(O)C1OC1C(=O)O)C(O)=NCCCCNC(=N)N INCHI=InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1 INCHIAUX=LTLYEAJONXGNFG-DCAQKATOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125892 SCANS=23456 50.913891 1996.0 58.04071 3565.0 70.208908 2170.0 72.009033 3899.0 87.008659 38550.0 89.153397 2587.0 92.378349 2796.0 110.545486 2514.0 112.088089 11369.0 114.092529 13843.0 155.082626 3567.0 183.793243 2409.0 185.149002 4363.0 185.165649 49718.0 226.192352 12361.0 227.1875 31794.0 251.187378 2691.0 266.198181 2787.0 268.180786 5195.0 268.21402 12615.0 284.210266 9716.0 294.193298 4710.0 312.205139 13783.0 356.192963 21044.0 369.52002 2489.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125893 PEPMASS=419.209 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-indan-5-yloxy-2-azabut-1-enyl)-2-[8-((1E)-4-indan-5-yloxy-2-azabut-1 -enyl)-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)]-3-methyl-5-(meth ylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCOc3ccc4c(c3)CCC4)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCOc3ccc4c(c3)CCC4)c2c1O INCHI=InChI=1S/C52H56N2O8/c1-27(2)41-37-21-29(5)43(49(57)45(37)39(47(55)51(41)59)25-53-17-19-61-35-15-13-31-9-7-11-33(31)23-35)44-30(6)22-38-42(28(3)4)52(60)48(56)40(46(38)50(44)58)26-54-18-20-62-36-16-14-32-10-8-12-34(32)24-36/h13-16,21-28,55-60H,7-12,17-20H2,1-6H3/b53-25+,54-26+ INCHIAUX=JZFHGYARASWZCK-YXXBUMMDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125893 SCANS=23457 64.840157 3040.0 65.830582 2487.0 71.0858 16807.0 76.50071 3181.0 79.054047 3179.0 85.101631 4925.0 91.054466 14376.0 92.365501 3669.0 102.014732 3235.0 105.069931 54986.0 107.049156 191775.0 115.054161 11640.0 121.064667 5273.0 128.062103 11394.0 129.98732 5946.0 132.056885 5946.0 132.880661 2708.0 133.064819 126405.0 133.101028 11532.0 134.072678 49889.0 135.080597 27576.0 143.085678 13862.0 149.023453 13625.0 149.059891 26910.0 161.095963 57355.0 178.122574 86004.0 179.126801 3531.0 199.075012 5086.0 211.57872 6313.0 214.062088 32431.0 215.067947 3558.0 219.091202 6013.0 225.576279 13597.0 227.069534 40840.0 228.076797 4471.0 230.088425 3364.0 234.07608 3639.0 234.581009 17961.0 239.586044 3030.0 241.088669 2946.0 241.600601 5451.0 242.092957 21782.0 242.592026 13235.0 243.100906 17630.0 247.600708 4455.0 248.105423 6547.0 249.096024 3893.0 250.606369 3096.0 255.619308 12755.0 256.1026 14331.0 256.606781 6294.0 257.105194 3361.0 263.61377 4467.0 264.116699 4519.0 268.132446 4197.0 269.141052 3654.0 284.1297 4684.0 285.13501 4497.0 330.651062 52654.0 331.152802 11421.0 352.171204 3562.0 373.217377 22017.0 418.702423 3426.0 419.208771 1004540.0 419.710419 298003.0 425.137482 11304.0 426.143829 5080.0 439.152069 4682.0 441.172516 5180.0 443.145782 11848.0 453.132324 18605.0 455.182068 3068.0 465.167389 6568.0 467.148102 16150.0 468.154816 41143.0 469.163208 13597.0 473.194977 11226.0 483.179413 98029.0 484.181091 22692.0 485.194397 3199.0 500.208099 3146.0 510.227264 12887.0 526.222046 3473.0 650.312622 4936.0 660.2948 58232.0 661.296814 12030.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125894 PEPMASS=352.24 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[((2E)-3-phenylprop-2-enoyloxy)methyl]-1,2,14,18,18-pentamethyl-8-(1-methylv inyl)pentacyclo[11.8.0.0<2,10>.0<5,9>.0<14,19>]henicos-17-yl (2E)-3-phenylprop -2-enoate CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)C=Cc3ccccc3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)C=Cc6ccccc6)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C48H62O4/c1-33(2)36-24-29-48(32-51-41(49)22-18-34-14-10-8-11-15-34)31-30-46(6)37(43(36)48)20-21-39-45(5)27-26-40(44(3,4)38(45)25-28-47(39,46)7)52-42(50)23-19-35-16-12-9-13-17-35/h8-19,22-23,36-40,43H,1,20-21,24-32H2,2-7H3/b22-18+,23-19+ INCHIAUX=OADZSFPWAGMTDV-DPIBHUQISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125894 SCANS=23458 52.60236 2533.0 53.039249 4999.0 54.042259 3082.0 55.05484 18796.0 57.016041 3009.0 57.07037 50091.0 58.073639 3730.0 58.99548 5063.0 59.0317 137981.0 61.010948 101033.0 62.9902 12908.0 67.054703 18661.0 69.070343 50081.0 71.08593 29161.0 72.089317 4574.0 73.047234 96062.0 75.019119 3169.0 75.026466 159021.0 77.005783 17251.0 77.042107 216241.0 79.021362 59964.0 79.054626 53915.0 80.058151 17893.0 81.000717 3445.0 81.070213 13767.0 83.085869 41158.0 85.101517 11367.0 87.026588 15204.0 87.063087 4408.0 91.057854 169420.0 92.057716 14082.0 92.385841 3619.0 93.036827 206342.0 95.015869 19112.0 95.085861 3485.0 97.101463 31353.0 100.057869 69160.0 102.037262 18099.0 103.053963 28467.0 104.057457 17090.0 105.069794 225088.0 106.072571 117909.0 107.081032 12820.0 107.087219 3437.0 108.088814 5548.0 109.101303 3972.0 111.116798 14138.0 114.073441 41033.0 116.052696 68560.0 118.032417 3048.0 119.088799 15251.0 125.133133 3332.0 128.088882 14424.0 133.064911 126702.0 133.104553 4668.0 134.071594 95729.0 135.080719 344643.0 136.083923 235916.0 137.042145 15268.0 138.045334 4179.0 145.104218 15910.0 147.119736 4690.0 151.075577 43441.0 152.078812 28755.0 161.13588 5154.0 162.100388 3074.0 165.036972 112053.0 166.040344 82231.0 167.053085 16604.0 168.055817 13580.0 169.421631 2742.0 175.151276 5178.0 179.052826 23677.0 180.056122 14477.0 183.046341 3635.0 189.166733 3636.0 191.257385 3209.0 200.156189 4917.0 203.182816 4488.0 217.197128 3596.0 231.213455 3641.0 245.230072 3156.0 282.252075 2990.0 286.226471 2995.0 311.31131 4501.0 329.32312 251204.0 334.228088 175033.0 335.293274 5347.0 352.238647 305904.0 352.339325 214475.0 431.039856 3495.0 432.625854 2873.0 537.438232 2888.0 562.939819 2732.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125895 PEPMASS=434.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(14S,16S,1R,2R,13R)-3-[(3,4-dimethoxyphenyl)carbonyl]-17,19-dioxa-4-azapentacy clo[14.2.1.0<2,14>.0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C2C3C4COC(O4)C(=O)C3C3C=Cc4ccccc4N32)cc1OC INCHI=InChI=1S/C25H23NO6/c1-29-17-10-8-14(11-18(17)30-2)23(27)22-21-19-12-31-25(32-19)24(28)20(21)16-9-7-13-5-3-4-6-15(13)26(16)22/h3-11,16,19-22,25H,12H2,1-2H3/t16-,19?,20-,21-,22?,25?/m1/s1 INCHIAUX=NOZZTXUAPWQXFG-WGLXBPHCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125895 SCANS=23459 53.71994 2482.0 68.049622 2822.0 92.389107 3038.0 111.56765 3017.0 123.912331 2398.0 141.338226 3070.0 165.054199 9996.0 167.073776 4527.0 168.080612 48954.0 180.079819 4596.0 196.075562 609081.0 217.085831 3292.0 224.070297 1077829.0 254.080795 567477.0 379.246979 3149.0 434.157806 13937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125896 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="18-hydroxy-1,2,5,8,15,19,19-heptamethylpentacyclo[12.8.0.0<2,11>.0<5,10>.0<15, 20>]docos-11-ene-8-carboxylic acid CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33) INCHIAUX=JZFSMVXQUWRSIW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125896 SCANS=23460 55.05479 25131.0 57.070469 13367.0 67.054733 53880.0 69.070389 50159.0 70.669693 2316.0 79.054543 25560.0 81.070213 158678.0 83.0858 25009.0 91.054329 24725.0 93.070137 74886.0 95.085716 307813.0 97.101288 10983.0 99.387741 2728.0 105.069946 56135.0 107.085533 98248.0 107.093109 4929.0 109.101288 106632.0 119.085571 98812.0 121.101311 126914.0 123.116798 43383.0 131.086319 6251.0 133.101334 90563.0 135.116837 56894.0 137.132599 44015.0 145.101318 14928.0 147.116821 88525.0 149.13266 39425.0 157.100983 4163.0 159.11676 21476.0 159.774063 2944.0 160.124649 4424.0 161.132751 44553.0 163.147797 20659.0 173.132828 14795.0 175.148376 19484.0 177.16391 44527.0 179.180344 4139.0 187.148148 13375.0 189.163849 132660.0 191.179398 107471.0 199.149399 4376.0 201.162979 5737.0 203.179672 76923.0 205.195023 29481.0 215.179672 17286.0 217.195511 17829.0 221.154419 3776.0 231.209976 5714.0 235.169586 70393.0 241.195557 4303.0 249.185089 11158.0 255.323456 3047.0 261.184998 29558.0 271.241577 3353.0 275.201111 11058.0 287.200653 6306.0 289.216949 29188.0 301.214417 23775.0 303.22879 3855.0 315.232666 19984.0 439.357056 257099.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125897 PEPMASS=349.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc(Cl)cc1Cl)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C16H10Cl2N2O3/c17-8-5-6-12(10(18)7-8)20-16(23)13-14(21)9-3-1-2-4-11(9)19-15(13)22/h1-7H,(H,20,23)(H2,19,21,22) INCHIAUX=RVAWTAKMMXMGGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125897 SCANS=23461 51.858551 2523.0 53.03904 11948.0 60.544189 2694.0 68.997391 25994.0 71.754982 2128.0 75.72612 2583.0 77.652039 2333.0 92.049553 131882.0 95.048927 4642.0 104.2994 3125.0 116.049316 10017.0 118.670174 2924.0 119.554787 2397.0 120.044327 473170.0 126.010757 5909.0 127.018242 3268.0 135.24704 2404.0 136.23143 3405.0 144.044418 15687.0 146.023849 10590.0 161.987106 110592.0 162.054886 22197.0 170.0233 21146.0 188.034088 77862.0 206.044647 1234919.0 211.966522 9856.0 229.062225 2814.0 331.003143 16628.0 349.013153 63295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125898 PEPMASS=347.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,4-dichlorophenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1ccc(Cl)cc1Cl)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C16H10Cl2N2O3/c17-8-5-6-12(10(18)7-8)20-16(23)13-14(21)9-3-1-2-4-11(9)19-15(13)22/h1-7H,(H,20,23)(H2,19,21,22) INCHIAUX=RVAWTAKMMXMGGU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125898 SCANS=23462 51.526131 2080.0 52.06049 2308.0 65.998093 28768.0 73.97744 2438.0 102.035141 3961.0 115.255447 2360.0 117.256737 2498.0 142.029922 369270.0 159.973419 8583.0 160.040588 11195.0 186.019852 262805.0 278.723083 2411.0 347.000763 166814.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125899 PEPMASS=265.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1-(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)azaperhydroine-2,6-dione, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(N1C(=O)CCCC1=O)CCC2 INCHI=InChI=1S/C15H25N2O2/c1-17-10-3-2-7-13(17)12(6-5-11-17)16-14(18)8-4-9-15(16)19/h12-13H,2-11H2,1H3/q+1 INCHIAUX=JBUTUZWQGOBNHH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125899 SCANS=23463 51.274269 2341.0 60.355171 2431.0 61.011002 2879.0 62.018749 12412.0 70.06543 2925.0 98.096336 8607.0 101.472023 2337.0 118.519577 2602.0 136.207718 2628.0 137.171432 2607.0 138.127563 11972.0 139.605835 2470.0 142.950165 3186.0 150.127945 27693.0 152.143204 128139.0 204.964844 3863.0 223.943054 4876.0 258.01239 2385.0 263.174011 3228.0 265.190674 1341532.0 277.16684 2969.0 291.956787 2430.0 322.996429 2226.0 365.664978 2430.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125900 PEPMASS=177.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillylacetone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(C)=O)ccc1O INCHI=InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 INCHIAUX=OJYLAHXKWMRDGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125900 SCANS=23464 55.934898 12516.0 56.96526 3099.0 62.491562 2081.0 63.49612 2731.0 66.752663 2540.0 72.937363 3873.0 80.660294 2282.0 83.692757 2235.0 91.054329 13745.0 94.900093 5183.0 103.053833 11367.0 104.301582 2578.0 107.04892 2528.0 107.95018 2691.0 115.054039 70486.0 115.544197 2353.0 117.069633 574284.0 121.064323 4009.0 121.496323 2494.0 128.950668 10201.0 135.926727 2781.0 135.94519 4043.0 142.506134 2853.0 145.064484 980767.0 146.961533 8293.0 149.011063 3092.0 149.05896 4646.0 153.936264 14813.0 153.956421 3497.0 155.059036 2810.0 162.067078 10557.0 177.090591 949757.0 252.983322 2486.0 262.913757 2461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125901 PEPMASS=177.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillylacetone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(C)=O)ccc1O INCHI=InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 INCHIAUX=OJYLAHXKWMRDGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125901 SCANS=23465 50.76078 2279.0 55.934849 26601.0 56.96526 9900.0 60.54081 2392.0 72.646843 2267.0 72.937576 3381.0 74.456467 2497.0 88.968712 3313.0 89.745949 2254.0 90.947723 4976.0 91.054413 16081.0 93.070259 3781.0 97.534172 2477.0 103.054207 17974.0 105.069901 9862.0 105.935081 3008.0 107.048851 8965.0 115.054092 82678.0 115.062576 4094.0 117.069771 699369.0 121.064621 14927.0 128.950989 18795.0 131.001251 3523.0 134.073578 2645.0 135.043884 2811.0 135.945496 10443.0 145.064697 1180189.0 146.072464 2837.0 146.961212 16380.0 149.011932 11296.0 149.059509 10269.0 153.936707 2938.0 153.956406 8030.0 154.957108 2800.0 162.067642 13977.0 167.022614 3270.0 177.055023 64959.0 177.090805 1090773.0 239.872345 2760.0 260.461273 2633.0 305.955566 2261.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125902 PEPMASS=177.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Vanillylacetone CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCC(C)=O)ccc1O INCHI=InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3 INCHIAUX=OJYLAHXKWMRDGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125902 SCANS=23466 55.934872 23272.0 56.965271 37157.0 61.011169 3007.0 63.99828 2711.0 68.93718 2353.0 72.937553 3887.0 73.944359 2535.0 78.325638 2281.0 79.021439 52137.0 79.053917 2729.0 84.959892 3236.0 88.968353 4311.0 90.947693 5190.0 91.054321 16232.0 98.975487 11277.0 103.054237 10724.0 107.049393 3363.0 107.950363 3121.0 115.006897 16376.0 115.054161 66463.0 116.986053 9284.0 117.069748 547661.0 121.065048 7838.0 122.03669 5150.0 128.950546 20959.0 133.017151 11728.0 134.978683 11231.0 134.996277 3619.0 135.037399 3181.0 135.945358 10269.0 136.194733 2589.0 137.059616 63986.0 138.063309 12577.0 144.043381 2543.0 145.064713 969649.0 146.072601 3716.0 146.961319 12783.0 149.059357 3713.0 152.989044 9448.0 153.956146 5256.0 162.067917 11028.0 165.039215 3306.0 177.090836 846945.0 193.019669 9969.0 198.662628 2360.0 211.02771 3475.0 251.058853 12259.0 252.061508 2895.0 291.775787 2314.0 362.050842 2410.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125903 PEPMASS=370.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-methylphenyl)-N-[5-(3,4,5-trimethoxyphenyl)(1,3,4-oxadiazol-2-yl)]carboxami de CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2n[nH]c(=NC(=O)c3ccc(C)cc3)o2)cc(OC)c1OC INCHI=InChI=1S/C19H19N3O5/c1-11-5-7-12(8-6-11)17(23)20-19-22-21-18(27-19)13-9-14(24-2)16(26-4)15(10-13)25-3/h5-10H,1-4H3,(H,20,22,23) INCHIAUX=YWRQUEVUNNQUMJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125903 SCANS=23467 55.01841 4328.0 62.079689 2726.0 65.039032 47642.0 67.054558 17086.0 74.400597 2595.0 81.03418 2939.0 91.05442 132345.0 91.933113 2327.0 92.376289 3363.0 95.049423 5915.0 109.064934 32605.0 118.065063 9543.0 119.049232 838964.0 124.052002 3655.0 139.075546 3122.0 152.046906 12822.0 157.974915 2615.0 184.036514 4396.0 195.065231 81400.0 238.086594 20260.0 240.539734 3176.0 254.081573 10546.0 268.097656 3666.0 281.091614 4092.0 284.128967 18895.0 297.086914 2608.0 327.133575 290152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125904 PEPMASS=563.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dTDP-alpha-D-glucose CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)c(=O)nc1O INCHI=InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15+/m0/s1 INCHIAUX=YSYKRGRSMLTJNL-URARBOGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125904 SCANS=23468 62.963631 6729.0 73.949593 4643.0 78.958748 2573173.0 82.394501 6424.0 96.969414 423466.0 104.279587 6667.0 120.969429 105089.0 125.035339 229249.0 126.777946 4263.0 136.200043 4895.0 138.98027 9679.0 139.273544 4237.0 150.979401 14367.0 157.363739 4497.0 157.957077 4501.0 158.925003 309304.0 176.935974 29503.0 176.995544 95523.0 195.006165 175041.0 198.134628 4907.0 210.802475 9004.0 223.000977 4767.0 238.952194 8264.0 241.01181 421814.0 256.268677 4791.0 256.96225 70036.0 304.692383 4743.0 320.978821 49696.0 321.049164 1420765.0 383.005585 89289.0 385.38324 4960.0 401.014526 17357.0 545.050232 5565.0 563.069031 726541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125905 PEPMASS=149.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(1R)-(-)-Nopol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CC=C(CCO)C1C2 INCHI=InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10?/m0/s1 INCHIAUX=ROKSAUSPJGWCSM-RGURZIINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125905 SCANS=23469 53.039021 12456.0 55.054699 27158.0 60.525318 2186.0 65.038979 16817.0 67.054626 36179.0 69.070251 52201.0 73.9403 2290.0 79.054527 100425.0 81.070107 158543.0 83.085617 5034.0 90.69722 2102.0 91.054329 49672.0 91.207817 1786.0 93.069969 280289.0 95.04921 4148.0 95.085609 28850.0 105.033546 3053.0 105.069809 14095.0 107.085449 186216.0 108.093033 2639.0 119.085609 3320.0 120.829674 2045.0 121.028343 21313.0 121.037712 2564.0 121.101089 64270.0 149.023376 35334.0 149.132446 188430.0 169.033646 2233.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125906 PEPMASS=167.143 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(1R)-(-)-Nopol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(C)C2CC=C(CCO)C1C2 INCHI=InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3/t9-,10?/m0/s1 INCHIAUX=ROKSAUSPJGWCSM-RGURZIINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125906 SCANS=23470 55.054821 5709.0 56.96526 62380.0 57.070332 5819.0 59.049412 6635.0 67.054558 113730.0 69.070236 52978.0 71.049553 6975.0 71.952164 119086.0 79.05442 52120.0 81.064812 6399.0 81.070107 180465.0 83.049332 13167.0 83.085876 17879.0 83.93 4427.0 84.757462 3598.0 84.959877 6725588.0 85.064407 3900.0 85.162811 5141.0 88.952629 13703.0 91.054253 34754.0 92.362953 3701.0 93.069946 287727.0 95.049461 11360.0 95.085663 37643.0 97.064713 11902.0 99.003151 4033.0 102.59742 2850.0 102.948357 17671.0 102.970169 935779.0 105.070297 4951.0 107.085388 140108.0 109.101013 11412.0 109.808487 3430.0 111.080254 36238.0 118.943878 3497.0 120.980667 221160.0 121.101044 71316.0 123.116676 127637.0 125.963921 16944.0 125.986122 288612.0 138.990875 12284.0 140.975555 3036.0 142.966843 3614.0 143.967819 17671.0 143.996735 287301.0 149.118622 6042.0 149.132401 187596.0 157.010757 5529.0 162.006927 30385.0 163.027145 3597.0 166.982925 2983.0 167.012497 37456.0 167.142792 55470.0 241.782272 2793.0 268.305695 3113.0 293.656189 3095.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125907 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-3-Hydroxybutyric acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)CC(=O)O INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125907 SCANS=23471 59.013481 666980.0 64.82093 3488.0 64.941292 4158.0 73.946617 4144.0 82.388779 3347.0 89.936531 3250.0 92.369293 4680.0 103.040161 78276.0 118.642288 4006.0 122.949089 3303.0 136.200653 4325.0 136.309555 3628.0 150.559875 3761.0 209.514618 3265.0 209.534546 7815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125908 PEPMASS=429.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=19545-26-7 CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1OC(C)=O INCHI=InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 INCHIAUX=QDLHCMPXEPAAMD-QAIWCSMKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125908 SCANS=23472 55.0187 2659.0 69.033997 3607.0 71.049461 2927.0 72.153458 2391.0 79.76313 2282.0 82.168137 2490.0 91.054741 2729.0 117.054771 25420.0 117.069893 11347.0 122.233818 2572.0 155.086365 4060.0 165.07016 3115.0 166.077774 4343.0 167.085541 4114.0 173.060135 4428.0 178.077911 5838.0 179.085938 4790.0 181.06488 24126.0 181.101013 5087.0 184.16925 2802.0 187.03978 3237.0 189.055084 4442.0 191.08609 3220.0 193.100891 10238.0 195.07991 6275.0 195.116669 6064.0 197.096237 6110.0 205.048676 18818.0 205.083542 20552.0 207.081299 5728.0 207.116974 2994.0 209.096115 4945.0 210.789719 2690.0 210.808762 3176.0 211.075928 3191.0 211.112167 5856.0 213.055649 4017.0 215.033035 4197.0 221.096191 12017.0 222.105026 5242.0 223.076492 4709.0 223.110992 5291.0 225.054977 3271.0 225.090744 5850.0 228.040924 2832.0 229.049332 12496.0 231.065384 4230.0 233.045074 4218.0 235.075363 10558.0 235.112015 3341.0 237.054459 53944.0 237.090363 4770.0 239.070145 10105.0 239.106964 3371.0 241.049988 5236.0 241.086182 4534.0 242.057556 5999.0 243.065338 17300.0 249.091278 10663.0 250.062454 3187.0 251.070572 20434.0 252.078888 5949.0 253.05011 11796.0 253.086548 15158.0 255.065018 65839.0 256.072876 16637.0 261.040253 4452.0 263.105713 3868.0 265.048981 20613.0 265.085724 12378.0 266.055847 3620.0 267.069183 8021.0 267.101593 18964.0 268.072174 20023.0 269.081146 22851.0 271.09726 18531.0 277.083771 3638.0 278.058563 3601.0 279.064178 10764.0 280.072906 71490.0 281.045288 3374.0 281.079437 3505.0 283.062592 5107.0 283.09613 42072.0 285.111725 9512.0 291.098633 4152.0 293.080536 4779.0 294.087891 4458.0 295.096191 83702.0 296.068085 13537.0 297.111755 3516.0 307.096405 3636.0 309.077728 3282.0 309.111877 24028.0 311.091217 29533.0 313.106781 113395.0 319.098175 4886.0 325.104797 3965.0 327.122864 9940.0 337.104614 25869.0 355.117065 17650.0 369.08905 3867.0 369.133789 46157.0 387.143372 14248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125909 PEPMASS=195.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(1S,2S,6R,7R,9R)-6-methyl-10,12-dioxatricyclo[7.2.1.0<2,7>]dodec-4-en-8-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1C=CCC2C3COC(O3)C(=O)C12 INCHI=InChI=1S/C11H14O3/c1-6-3-2-4-7-8-5-13-11(14-8)10(12)9(6)7/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8-,9-,11-/m1/s1 INCHIAUX=AQERSWBBCICMMF-UEWQFTGXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125909 SCANS=23473 53.039082 39167.0 60.963402 2269.0 61.256969 2130.0 65.038872 2653.0 67.054604 4741.0 71.952278 20644.0 73.959511 2402.0 91.767723 2087.0 95.049232 935466.0 105.044792 3092.0 108.495789 2289.0 109.958229 2419.0 118.66748 4105.0 121.028328 230877.0 123.080254 47351.0 129.478271 2087.0 130.989456 2058.0 137.983765 2238.0 138.065567 9085.0 138.236649 2406.0 139.039062 29187.0 149.059555 199229.0 162.93158 2265.0 167.070129 552133.0 195.102402 49189.0 203.477005 2705.0 208.097 2461.0 208.124557 13082.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125910 PEPMASS=305.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-4'-methoxy-6-methylflavone CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1 INCHI=InChI=1S/C17H14O4/c1-10-3-8-14-13(9-10)15(18)16(19)17(21-14)11-4-6-12(20-2)7-5-11/h3-9,19H,1-2H3 INCHIAUX=XBEINZKGCYZUQJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125910 SCANS=23474 51.02356 2590.0 51.726761 2317.0 53.039028 3771.0 56.289219 2507.0 56.964901 2828.0 60.53133 2764.0 68.997559 23863.0 77.03904 2630.0 85.137894 2332.0 103.054314 272057.0 104.269676 2857.0 104.277 2999.0 105.033546 35032.0 126.830933 2691.0 129.033478 33243.0 131.049255 498068.0 147.044144 732238.0 159.044205 1109944.0 188.392349 2745.0 202.076904 3805.0 287.063477 4799.0 305.080444 61035.0 305.166901 14049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125911 PEPMASS=239.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Alizarin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)c2c1ccc(O)c2O INCHI=InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H INCHIAUX=RGCKGOZRHPZPFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125911 SCANS=23475 57.1898 1923.0 62.825371 2266.0 70.648483 1867.0 73.590309 2110.0 74.298409 2013.0 98.503464 2268.0 102.956657 20913.0 104.29985 2694.0 117.703987 2265.0 155.050354 2926.0 167.05011 42482.0 173.06102 5427.0 183.04425 8384.0 195.045029 3381.0 202.622314 2206.0 210.031815 52145.0 211.040024 135127.0 223.590347 2103.0 238.026825 30445.0 239.034851 1001928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125912 PEPMASS=241.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Alizarin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1c2ccccc2C(=O)c2c1ccc(O)c2O INCHI=InChI=1S/C14H8O4/c15-10-6-5-9-11(14(10)18)13(17)8-4-2-1-3-7(8)12(9)16/h1-6,15,18H INCHIAUX=RGCKGOZRHPZPFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125912 SCANS=23476 50.095631 1948.0 56.311691 2051.0 67.861877 2371.0 71.854889 2135.0 90.969017 2883.0 104.289124 2252.0 129.069855 18739.0 136.212875 2639.0 139.054321 12690.0 157.064682 58184.0 167.049011 15862.0 185.059769 52591.0 195.043945 18544.0 213.054352 30853.0 241.04921 198213.0 244.184402 2214.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125913 PEPMASS=325.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(2-methyl-4-nitrophenyl)(2-oxochromen-3-yl)carboxamide CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2oc1=O INCHI=InChI=1S/C17H12N2O5/c1-10-8-12(19(22)23)6-7-14(10)18-16(20)13-9-11-4-2-3-5-15(11)24-17(13)21/h2-9H,1H3,(H,18,20) INCHIAUX=WFISTBAHXWQBCX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125913 SCANS=23477 51.02338 10810.0 53.038921 2434.0 66.407387 2251.0 67.054832 3177.0 69.070137 4016.0 70.40255 2220.0 77.038773 14177.0 89.038651 63796.0 91.054314 10864.0 92.032417 2936.0 101.038513 3437.0 109.100998 3939.0 119.049156 9526.0 126.218819 2498.0 129.033356 12991.0 129.044662 24608.0 136.20369 3512.0 137.095779 4426.0 145.028259 61845.0 173.023224 22244.0 191.033691 1313126.0 232.074799 3480.0 233.083771 4976.0 260.071991 3499.0 261.078369 13008.0 266.976624 3244.0 279.232727 3774.0 282.339691 2443.0 307.071136 15006.0 307.223145 4022.0 325.078339 19550.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125914 PEPMASS=399.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4-fluorophenyl)methyl 2-bromo-3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OCc2ccc(F)cc2)c(Br)c(OC)c1OC INCHI=InChI=1S/C17H16BrFO5/c1-21-13-8-12(14(18)16(23-3)15(13)22-2)17(20)24-9-10-4-6-11(19)7-5-10/h4-8H,9H2,1-3H3 INCHIAUX=ITKNJQHLKVFVRQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125914 SCANS=23478 56.96537 4687.0 65.943382 2576.0 66.745232 2463.0 83.029457 22518.0 86.422287 2526.0 109.044823 847576.0 110.048332 5589.0 156.854568 2433.0 182.95163 2395.0 199.945969 3048.0 208.903488 5555.0 208.924026 2857.0 228.948608 3174.0 229.957306 14254.0 232.823853 2736.0 246.086273 2703.0 247.095917 21231.0 248.098724 3417.0 272.975494 69865.0 302.985352 10859.0 306.041107 3490.0 321.065338 10061.0 322.068695 3251.0 332.601532 9425.0 336.953857 2663.0 339.078003 3564.0 341.606201 16209.0 398.629059 57724.0 399.02301 3472.0 399.123169 42911.0 403.605957 3128.0 446.466614 3138.0 687.932129 2585.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125915 PEPMASS=393.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N'-[(4-methoxyphenyl)methyl]-N-(4-pentyloxyphenyl)ethane-1,2-diamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCOc1ccc(N=C(O)C(=O)NCc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C21H26N2O4/c1-3-4-5-14-27-19-12-8-17(9-13-19)23-21(25)20(24)22-15-16-6-10-18(26-2)11-7-16/h6-13H,3-5,14-15H2,1-2H3,(H,22,24)(H,23,25) INCHIAUX=QKFVPHRVVOBIAW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125915 SCANS=23479 118.655502 3108.0 195.539352 2254.0 217.878387 2608.0 305.766541 2281.0 325.690796 3585.0 362.679382 2435.0 393.17749 239480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125916 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Itaconic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125916 SCANS=23480 50.614231 2983.0 66.368156 2782.0 84.671921 3184.0 85.029442 246529.0 118.646332 5909.0 129.019272 6474.0 138.842484 3206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125917 PEPMASS=107.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guaiacol CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccccc1O INCHI=InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3 INCHIAUX=LHGVFZTZFXWLCP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125917 SCANS=23481 51.02375 17575.0 53.039341 285260.0 55.018551 5265.0 56.965599 3700.0 75.083122 3018.0 77.039421 15851.0 79.054909 744235.0 81.034119 28326.0 95.049713 143484.0 97.008018 5346.0 105.045097 39894.0 107.049599 1183756.0 116.973068 3316.0 118.634827 3158.0 127.002449 3367.0 127.392014 3181.0 190.995697 2969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125918 PEPMASS=283.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-((1E)-2-phenylvinyl)-2-methoxyphenyl propanoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=O)Oc1ccc(C=Cc2ccccc2)cc1OC INCHI=InChI=1S/C18H18O3/c1-3-18(19)21-16-12-11-15(13-17(16)20-2)10-9-14-7-5-4-6-8-14/h4-13H,3H2,1-2H3/b10-9+ INCHIAUX=LWOKFLOBPJQEBS-MDZDMXLPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125918 SCANS=23482 53.721859 2001.0 57.03397 215901.0 63.612122 2427.0 65.822006 2229.0 71.366127 2363.0 91.054382 7916.0 113.425232 2473.0 167.085297 18791.0 177.070892 2132.0 192.077499 2197.0 195.081329 4239.0 227.106064 19259.0 236.872559 2487.0 283.132416 27416.0 283.224854 4060.0 312.385284 2438.0 396.4646 2335.0 423.749695 2262.0 510.057434 2303.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125919 PEPMASS=237.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,5-Dianhydro-2,6-dideoxy-L-arabino-hex-1-enitol diacetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1C=COC(C)C1OC(C)=O INCHI=InChI=1S/C10H14O5/c1-6-10(15-8(3)12)9(4-5-13-6)14-7(2)11/h4-6,9-10H,1-3H3/t6-,9-,10-/m0/s1 INCHIAUX=NDEGMKQAZZBNBB-JUWDTYFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125919 SCANS=23483 55.646 2021.0 55.93491 61935.0 61.011028 24583.0 62.018799 3925.0 65.038887 10243.0 67.054649 82724.0 71.92971 2736.0 72.937477 11807.0 73.93605 2603.0 78.305779 2492.0 79.021523 19054.0 83.010597 19580.0 90.947853 14643.0 95.049263 1284540.0 104.124153 2322.0 105.916977 4228.0 118.92485 13540.0 120.181473 2165.0 124.00827 2245.0 136.935501 4479.0 155.070267 12426.0 168.925674 3806.0 176.981506 3607.0 177.05217 182100.0 183.912125 38464.0 185.927582 5197.0 186.935928 3267.0 195.948547 15139.0 201.922699 30017.0 203.938278 25353.0 213.922394 73149.0 213.960022 8392.0 218.974106 3309.0 219.932983 9775.0 231.932846 13941.0 236.939392 16188.0 236.983871 46812.0 237.071472 12416.0 237.093704 20035.0 237.115585 3301.0 237.146408 21592.0 331.079102 2344.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125920 PEPMASS=322.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-7-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,7-trihydro-1,3-thiazolo[4,5-b]py ridin-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2CC(O)=Nc3[nH]c(=N)sc32)cc(OC)c1O INCHI=InChI=1S/C14H15N3O4S/c1-20-8-3-6(4-9(21-2)11(8)19)7-5-10(18)16-13-12(7)22-14(15)17-13/h3-4,7,19H,5H2,1-2H3,(H2,15,17)(H,16,18) INCHIAUX=SUJLJFUWJMDIAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125920 SCANS=23484 65.10099 2527.0 68.914047 2620.0 71.104134 2096.0 77.016922 3475.0 84.959793 4308.0 89.016876 4929.0 91.054222 36852.0 92.397087 3099.0 98.005821 19376.0 114.012306 2576.0 115.020302 3330.0 116.027573 150825.0 119.049026 61059.0 123.060699 2250.0 126.000572 14381.0 126.012001 23199.0 128.027313 16940.0 140.027557 9475.0 142.006805 21052.0 147.044022 57204.0 151.020569 3553.0 167.998077 2608.0 168.022415 101202.0 175.038742 67646.0 179.070923 2645.0 190.048035 3334.0 201.034821 3160.0 205.074127 3463.0 207.065002 69066.0 218.038651 12421.0 219.022903 2785.0 219.045944 9120.0 220.030029 4021.0 232.07193 13505.0 234.033722 4407.0 235.017349 12687.0 236.049728 16884.0 238.051682 3443.0 246.033325 23515.0 248.048386 15933.0 249.019089 4340.0 250.026169 5312.0 264.043274 131426.0 264.075165 4696.0 265.051239 28842.0 280.074493 118717.0 288.042725 4239.0 306.05188 4503.0 307.059601 4838.0 311.703186 2692.0 322.085052 529833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125921 PEPMASS=410.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl 3-bromobenzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccc(Br)c1 INCHI=InChI=1S/C20H11BrO5/c21-13-4-1-3-12(9-13)20(23)25-14-6-7-17-15(10-14)16(22)11-19(26-17)18-5-2-8-24-18/h1-11H INCHIAUX=GBUHBIRQCMORHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125921 SCANS=23485 58.578972 2529.0 60.531349 2552.0 77.569794 2780.0 79.018097 10080.0 80.025681 3602.0 82.390259 3138.0 94.041191 4572.0 96.153526 2475.0 96.80114 2422.0 98.035973 3472.0 103.761078 2880.0 112.015442 3856.0 130.949127 60860.0 136.189194 3248.0 139.625565 2777.0 152.002045 5165.0 154.949478 4695.0 158.94281 3754.0 172.959595 42766.0 182.943726 1543613.0 189.885132 3083.0 200.046371 31972.0 200.953934 3899.0 228.041595 4891.0 229.049622 39110.0 229.07338 3796.0 255.029465 4049.0 273.969543 3147.0 410.985535 1009435.0 430.565582 3150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125922 PEPMASS=408.972 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-(2-furyl)-4-oxochromen-6-yl 3-bromobenzoate CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccc(Br)c1 INCHI=InChI=1S/C20H11BrO5/c21-13-4-1-3-12(9-13)20(23)25-14-6-7-17-15(10-14)16(22)11-19(26-17)18-5-2-8-24-18/h1-11H INCHIAUX=GBUHBIRQCMORHD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125922 SCANS=23486 68.995422 9351.0 85.874977 2346.0 92.995682 21385.0 97.830704 2357.0 101.148582 2497.0 112.781517 2243.0 123.738167 2636.0 136.218185 3258.0 146.987808 2322.0 180.989395 4020.0 192.165344 2445.0 192.989273 20165.0 202.990753 2588.0 242.986877 9486.0 258.980591 4529.0 292.983704 25516.0 297.038849 3105.0 300.131653 2330.0 304.983673 10373.0 324.988281 3438.0 342.979584 38112.0 408.971436 74963.0 692.085083 2427.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125923 PEPMASS=510.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-methoxy-1-phenyl-2-[(phenylmethylthio)methyl]indole-3-carboxyl ate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CSCc2ccccc2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C26H24BrNO3S/c1-3-31-26(29)25-20-14-24(30-2)21(27)15-22(20)28(19-12-8-5-9-13-19)23(25)17-32-16-18-10-6-4-7-11-18/h4-15H,3,16-17H2,1-2H3 INCHIAUX=FLXHIPAXCVCVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125923 SCANS=23487 55.385799 3036.0 65.038879 12524.0 73.954147 3343.0 91.054359 183428.0 102.423752 2998.0 104.28878 2872.0 110.867104 3195.0 123.026199 17365.0 136.210037 3375.0 137.041153 3678.0 191.072281 14932.0 192.080658 17993.0 193.088531 4750.0 194.095749 14477.0 204.081055 11923.0 206.096497 3167.0 207.104111 14499.0 219.068558 23800.0 220.075348 54432.0 220.111923 3835.0 221.082245 15478.0 222.090683 34594.0 223.098923 4235.0 224.051636 5058.0 233.082031 3802.0 234.091141 254470.0 235.098068 48031.0 236.070312 16579.0 236.10437 6106.0 237.078049 51532.0 238.065704 5486.0 239.076645 16423.0 248.106018 5562.0 249.077499 11862.0 249.115128 6439.0 250.084808 11895.0 251.036667 4027.0 251.091614 4837.0 252.047928 12515.0 261.079132 3208.0 264.064484 27026.0 264.095978 4394.0 265.074768 10313.0 265.108734 3797.0 266.06189 67397.0 267.071014 103537.0 268.078583 18395.0 269.989044 4083.0 272.006042 38153.0 278.080078 16489.0 279.088196 77943.0 281.990906 3716.0 294.058289 66099.0 294.097626 3762.0 294.112579 4626.0 296.109406 25841.0 296.974945 5637.0 297.984955 47571.0 298.993256 3746.0 300.001373 66281.0 309.136719 4427.0 310.05249 5090.0 311.061493 29268.0 312.001038 31965.0 312.105438 4436.0 313.008392 23221.0 314.016479 5039.0 315.024506 30298.0 315.996582 65700.0 316.035736 5645.0 316.133698 3290.0 325.980804 21524.0 326.986786 15829.0 327.995544 24309.0 328.033447 4801.0 328.960388 3700.0 330.964386 7067.0 339.996826 38037.0 340.09964 79030.0 341.003296 24726.0 341.96579 3608.0 342.01178 70945.0 343.055298 6199.0 343.98996 114860.0 344.028717 14256.0 345.988892 108132.0 346.994171 2993.0 358.010529 22558.0 359.012421 26660.0 359.131714 11754.0 371.970795 6070.0 372.021759 64104.0 372.971252 16758.0 385.112122 5054.0 386.037811 46656.0 387.045654 380227.0 388.051208 28425.0 398.17099 3135.0 399.180786 5291.0 405.063904 3638.0 430.139771 4148.0 431.154358 329899.0 437.042603 18701.0 453.935638 3043.0 464.01947 4568.0 510.072723 67660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125924 PEPMASS=532.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl 6-bromo-5-methoxy-1-phenyl-2-[(phenylmethylthio)methyl]indole-3-carboxyl ate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(CSCc2ccccc2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C26H24BrNO3S/c1-3-31-26(29)25-20-14-24(30-2)21(27)15-22(20)28(19-12-8-5-9-13-19)23(25)17-32-16-18-10-6-4-7-11-18/h4-15H,3,16-17H2,1-2H3 INCHIAUX=FLXHIPAXCVCVIT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125924 SCANS=23488 73.956253 2846.0 91.054268 3550.0 92.383636 3313.0 104.291237 2468.0 119.085274 14386.0 120.088921 6130.0 157.982315 3271.0 234.091644 4970.0 300.714478 2628.0 369.409271 3076.0 388.037842 4823.0 413.876862 2752.0 532.055115 735538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125925 PEPMASS=395.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(6,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(2,5-dimethoxyphenyl)pr op-2-en-1-one CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(OC)c(C(=O)C=Cc2cc3c(c(OC)c2OC)OCO3)c1 INCHI=InChI=1S/C20H20O7/c1-22-13-6-8-16(23-2)14(10-13)15(21)7-5-12-9-17-19(27-11-26-17)20(25-4)18(12)24-3/h5-10H,11H2,1-4H3/b7-5+ INCHIAUX=NZDAFDYQKAGGAQ-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125925 SCANS=23489 50.505169 2334.0 82.655853 2807.0 92.365639 2233.0 101.607407 2521.0 119.721878 2412.0 124.907471 2547.0 156.041687 2342.0 233.058685 2424.0 267.190247 2605.0 267.225647 2592.0 311.05368 20401.0 326.07663 3590.0 341.102966 24629.0 363.08313 11172.0 365.099731 14644.0 381.093536 11299.0 395.109497 228732.0 395.179901 11717.0 395.258728 39837.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125926 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-Dihydroxyphenylacetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) INCHIAUX=CFFZDZCDUFSOFZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125926 SCANS=23490 50.53167 2584.0 65.092796 2429.0 66.735527 2811.0 67.410187 2477.0 70.911568 2241.0 73.947708 2799.0 82.39119 2540.0 88.833069 2817.0 107.157051 2898.0 108.335869 3001.0 121.029579 44168.0 123.045273 28574.0 138.929672 3954.0 167.035095 146081.0 185.379013 2849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125927 PEPMASS=454.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[5-(5-bromo-2-oxo(1H-benzo[d]azolin-3-ylidene))-4-oxo-2-thioxo-1,3-thiazolid in-3-yl]butanedioic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(C(=O)O)N1C(=O)C(=C2C(O)=Nc3ccc(Br)cc32)SC1=S INCHI=InChI=1S/C15H9BrN2O6S2/c16-5-1-2-7-6(3-5)10(12(21)17-7)11-13(22)18(15(25)26-11)8(14(23)24)4-9(19)20/h1-3,8H,4H2,(H,17,21)(H,19,20)(H,23,24)/b11-10- INCHIAUX=QGNRETMYLHRUBB-KHPPLWFESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125927 SCANS=23491 63.824589 2598.0 78.914017 4779.0 78.918739 71323.0 92.39061 3068.0 131.991211 6226.0 132.002548 2779.0 162.639542 2573.0 178.71785 2724.0 198.329605 2988.0 209.955429 20705.0 215.586365 2884.0 219.939926 5980.0 223.918243 39982.0 231.396317 2969.0 251.912582 729353.0 253.928543 13981.0 279.907532 288743.0 338.890411 251612.0 338.926605 4540.0 345.522705 3209.0 410.911835 23261.0 612.04303 2848.0 708.907288 3251.0 714.426636 2624.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125928 PEPMASS=439.357 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C=O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3 INCHIAUX=MHAVMNJPXLZEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125928 SCANS=23492 55.01852 2496.0 55.054771 26171.0 57.070492 11782.0 67.054626 47776.0 69.033867 3097.0 69.070374 42995.0 79.05468 28830.0 81.070229 82050.0 83.085899 20881.0 90.976822 2915.0 91.054283 23382.0 93.069977 71027.0 95.085716 154435.0 97.064613 3410.0 97.101044 3758.0 99.080566 4722.0 105.070107 49017.0 107.085541 91403.0 109.101257 105868.0 111.117348 3346.0 113.096046 5168.0 117.069717 4259.0 119.085663 54429.0 121.101273 107107.0 123.116913 23659.0 127.111961 23931.0 131.085632 25986.0 133.101456 43456.0 135.116898 50833.0 137.132553 17802.0 143.085648 14194.0 145.101212 34056.0 147.116562 41659.0 149.132492 24856.0 151.149353 2907.0 157.101089 14072.0 159.11702 22635.0 161.133072 22439.0 163.148209 12207.0 169.100616 2829.0 171.116821 12229.0 173.132446 14497.0 175.148544 16567.0 177.163742 102235.0 183.117172 2934.0 185.132431 5365.0 187.149002 18697.0 189.163849 16457.0 197.132401 3931.0 199.147766 17357.0 201.164032 16537.0 203.179245 32289.0 213.163696 5876.0 215.179871 19459.0 217.158051 4220.0 217.194016 3719.0 219.172867 3848.0 221.19072 4492.0 227.179596 3878.0 241.19545 4024.0 243.174088 5170.0 295.239899 3066.0 309.259583 2952.0 311.236694 3340.0 327.265808 4242.0 371.162018 22182.0 393.348969 21595.0 403.335022 4091.0 411.360657 4653.0 421.346558 88419.0 439.357727 73253.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125929 PEPMASS=421.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0<5 ,9>.0<14,19>]henicosane-5-carbaldehyde CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(C=O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3 INCHIAUX=MHAVMNJPXLZEIG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125929 SCANS=23493 55.05481 16065.0 65.361588 2731.0 66.733803 2909.0 67.054626 29822.0 68.274521 2494.0 69.070389 23724.0 73.946129 3653.0 79.054466 22678.0 80.948196 4789.0 81.070168 53382.0 81.074982 4006.0 83.085777 14790.0 90.976799 6269.0 91.054413 23116.0 93.069992 48330.0 93.768349 2795.0 95.085716 110606.0 97.101112 2779.0 105.069862 54664.0 107.085518 78315.0 109.101227 67828.0 111.116669 3864.0 117.069473 3840.0 119.085518 44774.0 121.092422 4597.0 121.101273 58406.0 123.116959 12704.0 129.070221 3837.0 131.08522 18832.0 133.064133 4014.0 133.101151 45176.0 133.810425 2964.0 135.116913 27852.0 136.192993 2820.0 137.132858 13664.0 143.085709 6031.0 145.101303 28735.0 147.116455 29063.0 149.132751 17400.0 151.147995 5055.0 157.101364 14781.0 159.116882 21382.0 161.13269 19450.0 163.148163 13958.0 169.101776 4404.0 171.11676 10954.0 173.132523 15442.0 175.148239 15094.0 177.163803 48141.0 183.117508 3085.0 185.132645 5410.0 187.148102 18376.0 189.163895 52526.0 199.147766 10481.0 201.16391 11467.0 203.179794 31688.0 205.194061 2783.0 213.163879 5695.0 215.180771 17772.0 216.923828 4139.0 217.157639 3540.0 217.19519 5935.0 227.179703 4349.0 229.19458 5187.0 241.195541 3213.0 243.173187 3033.0 283.205505 3064.0 297.258636 3418.0 311.240051 2744.0 325.25174 6063.0 393.352386 21316.0 403.334717 14941.0 421.219757 3842.0 421.239349 3960.0 421.346527 121660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125930 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citraconic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=CC(=O)O)C(=O)O INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125930 SCANS=23494 51.131592 2188.0 53.888592 2268.0 57.790371 2397.0 60.108089 2209.0 62.803349 2401.0 85.029343 333198.0 129.019562 19235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125931 PEPMASS=311.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(4-methoxyphenyl)methylene]-3-oxobenzo[3,4-b]furan-6-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C=C2Oc3cc(OC(C)=O)ccc3C2=O)cc1 INCHI=InChI=1S/C18H14O5/c1-11(19)22-14-7-8-15-16(10-14)23-17(18(15)20)9-12-3-5-13(21-2)6-4-12/h3-10H,1-2H3/b17-9- INCHIAUX=SPRSMBIGWRQSGU-MFOYZWKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125931 SCANS=23495 54.084621 2652.0 56.93084 2419.0 61.308208 2289.0 66.73671 2311.0 81.669991 2313.0 92.093681 2714.0 99.942627 2962.0 103.054428 3110.0 105.069633 2874.0 107.049118 39814.0 116.971153 2692.0 118.041283 81043.0 133.06456 22575.0 136.015503 4935.0 137.023361 67221.0 147.043869 3094.0 154.026169 37212.0 163.039429 25278.0 169.065338 3331.0 170.072891 4411.0 181.064926 16347.0 182.07251 14406.0 195.080124 4757.0 197.059708 16087.0 198.067749 23258.0 199.074463 3089.0 201.092255 2501.0 213.091019 232849.0 225.054062 17267.0 226.062317 44045.0 237.054306 124715.0 239.069687 2966.0 239.771271 2369.0 241.085419 4258.0 253.020096 2808.0 253.049362 66277.0 253.889725 2494.0 254.057068 103104.0 254.087418 3501.0 269.080658 971329.0 311.090973 98051.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125932 PEPMASS=286.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-chlorobutanamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCCl)cc1OC INCHI=InChI=1S/C14H20ClNO3/c1-18-12-6-5-11(10-13(12)19-2)7-9-16-14(17)4-3-8-15/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,17) INCHIAUX=BHFBJGRZNPXLFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125932 SCANS=23496 77.015442 21690.0 79.054497 23330.0 91.054604 3414.0 103.053879 15928.0 104.287376 2391.0 105.010323 30358.0 105.069748 66995.0 107.048752 5392.0 118.04129 9347.0 119.048843 3451.0 120.056618 5119.0 121.064629 14275.0 122.072273 4145.0 126.12764 2382.0 131.049667 3430.0 133.064667 47141.0 134.072601 35026.0 135.043793 23050.0 135.07988 17527.0 142.098587 2380.0 142.131332 2373.0 143.533554 2373.0 150.067337 200229.0 165.090836 740842.0 182.11731 121096.0 182.135773 4160.0 262.928925 2941.0 263.291229 2989.0 269.093262 20428.0 286.119507 81377.0 291.483093 2582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125933 PEPMASS=308.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-[2-(3,4-dimethoxyphenyl)ethyl]-4-chlorobutanamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCN=C(O)CCCCl)cc1OC INCHI=InChI=1S/C14H20ClNO3/c1-18-12-6-5-11(10-13(12)19-2)7-9-16-14(17)4-3-8-15/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,17) INCHIAUX=BHFBJGRZNPXLFQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125933 SCANS=23497 56.07988 2145.0 60.19949 2371.0 66.128647 2097.0 67.65863 2172.0 69.098007 2470.0 69.289871 2598.0 84.959923 3580.0 87.359283 2270.0 92.379311 3121.0 97.597214 2993.0 97.831718 2204.0 103.054062 3045.0 104.290314 2974.0 105.069771 19845.0 120.057716 2645.0 121.065453 2497.0 133.064468 20177.0 134.07225 10768.0 135.044174 4103.0 135.080124 5653.0 136.21524 2323.0 150.067337 93748.0 150.080872 4466.0 165.090759 332427.0 182.842331 2683.0 203.392838 2299.0 250.143204 243408.0 272.125031 159827.0 272.158661 4500.0 305.621887 2192.0 306.790924 2101.0 308.100891 28299.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125934 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,3'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-8,16-17H INCHIAUX=YHLLABKHTFWHSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125934 SCANS=23498 56.34787 2044.0 91.018929 40313.0 97.172234 2187.0 114.278557 2182.0 116.928253 3031.0 117.034607 267663.0 133.02948 78443.0 135.008743 133989.0 140.272675 2380.0 197.060837 3149.0 207.0457 2424.0 209.060959 19539.0 211.039337 4596.0 215.157745 2468.0 216.922379 4997.0 225.055374 12173.0 234.933212 2555.0 235.039795 3467.0 253.050644 781334.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125935 PEPMASS=253.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6,3'-Dihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O4/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-8,16-17H INCHIAUX=YHLLABKHTFWHSZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125935 SCANS=23499 50.551281 1833.0 51.729229 2095.0 51.869732 1886.0 77.052254 2406.0 82.396553 2819.0 89.039307 4013.0 95.013893 16373.0 107.013977 18410.0 116.92865 3075.0 117.034348 3199.0 123.00827 8584.0 130.081177 2163.0 133.029053 27836.0 141.070633 8603.0 151.003433 38819.0 153.070328 3013.0 157.065445 10307.0 165.070969 22384.0 169.06601 15763.0 171.081467 12000.0 173.060989 9552.0 181.065826 25020.0 183.045242 11178.0 183.918915 2218.0 185.060455 2176.0 197.060715 13308.0 208.053497 2334.0 208.396332 2377.0 208.416351 10181.0 209.060715 20597.0 216.922058 11586.0 224.046722 3993.0 225.055679 30209.0 234.932846 5199.0 253.050522 483831.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125936 PEPMASS=359.258 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pregnenolone acetate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-/m1/s1 INCHIAUX=CRRKVZVYZQXICQ-BODHGXFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125936 SCANS=23500 55.054539 3378.0 66.768173 2363.0 67.054443 15774.0 69.070236 4554.0 71.049187 4812.0 77.605331 2215.0 79.054283 12907.0 79.239906 2142.0 81.070137 70371.0 84.201508 2236.0 84.970581 2172.0 85.064743 15948.0 91.054077 15318.0 92.412292 3035.0 93.06987 22627.0 94.789543 2752.0 95.085533 20995.0 104.326408 3686.0 105.069946 26019.0 107.085213 15891.0 107.635292 3045.0 109.101173 4726.0 117.069656 11766.0 119.085327 11472.0 120.261223 2549.0 121.100739 4020.0 123.11657 3632.0 129.069366 4267.0 131.085266 21466.0 133.101562 20157.0 135.116898 3924.0 142.077652 3446.0 143.085022 11761.0 145.101639 19289.0 147.116104 15321.0 149.132706 4511.0 151.147369 2831.0 155.084946 3561.0 157.101105 21933.0 159.116852 53587.0 161.131958 12292.0 169.10051 5432.0 171.116989 3590.0 173.131546 9643.0 175.147461 5690.0 183.115753 5227.0 185.131882 13370.0 187.146973 4105.0 189.125687 3006.0 197.13298 3008.0 199.146988 16511.0 211.147064 10152.0 213.16391 2952.0 225.162521 9888.0 233.187744 3642.0 239.178467 2692.0 255.209518 16068.0 281.226105 58289.0 299.236328 61187.0 359.253601 16758.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125937 PEPMASS=341.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pregnenolone acetate CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CCC32)C1 INCHI=InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-/m1/s1 INCHIAUX=CRRKVZVYZQXICQ-BODHGXFRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125937 SCANS=23501 55.05479 15490.0 57.070301 2719.0 67.054588 37444.0 69.070183 19255.0 75.026459 13753.0 79.054497 20333.0 81.07016 156644.0 83.08593 5197.0 84.928719 2378.0 91.054314 56909.0 92.085571 2341.0 92.406281 2885.0 93.036751 15962.0 93.069977 49330.0 95.085541 70180.0 97.854141 2535.0 105.069893 59357.0 107.085587 40277.0 109.101158 12998.0 115.05481 3372.0 117.070007 26612.0 119.085571 43782.0 121.101227 26693.0 123.116676 15094.0 128.062073 10399.0 129.069885 29446.0 131.085419 41087.0 133.101181 63161.0 135.116913 20286.0 137.13295 17826.0 141.069336 5729.0 142.077774 38109.0 143.08577 29564.0 144.092667 3285.0 145.101166 31910.0 147.117096 23755.0 149.132584 22833.0 155.085724 5852.0 157.101135 190047.0 157.309555 2794.0 159.11676 33484.0 161.13208 54595.0 169.101059 4674.0 171.116898 16615.0 173.132675 12276.0 175.147964 75905.0 177.163376 5653.0 183.11673 16844.0 185.132324 23856.0 187.14859 9013.0 196.12355 2623.0 197.13176 6117.0 199.149109 8533.0 201.163757 5154.0 211.147827 11441.0 223.146851 3066.0 225.162704 10806.0 237.16304 3545.0 239.176971 3776.0 281.225983 220027.0 326.393433 2622.0 341.174805 2425.0 341.267059 82301.0 341.352234 4524.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125938 PEPMASS=478.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="ethyl 6-bromo-5-methoxy-1-phenyl-2-(1,2,3,4-tetraazolylmethyl)indole-3-carboxy late CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)c1c(Cn2cnnn2)n(-c2ccccc2)c2cc(Br)c(OC)cc12 INCHI=InChI=1S/C20H18BrN5O3/c1-3-29-20(27)19-14-9-18(28-2)15(21)10-16(14)26(13-7-5-4-6-8-13)17(19)11-25-12-22-23-24-25/h4-10,12H,3,11H2,1-2H3 INCHIAUX=VOPZLUKSHXKZKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125938 SCANS=23502 52.058369 2523.0 52.920422 2497.0 122.075104 2703.0 145.39534 2973.0 191.072327 9886.0 192.080826 12219.0 204.081146 11978.0 219.067764 12935.0 220.075821 91797.0 234.0914 397927.0 235.063522 4019.0 235.07225 4188.0 235.099091 54950.0 236.070419 4841.0 248.070755 5601.0 248.107285 11117.0 250.050629 6442.0 250.084915 4128.0 254.048279 2877.0 261.077332 23489.0 263.059021 13701.0 263.093842 4721.0 264.065674 41189.0 268.983765 3325.0 278.081329 161195.0 279.088745 76600.0 296.979645 12359.0 297.987274 34054.0 298.994843 3427.0 307.120789 10612.0 312.001953 65169.0 313.010071 14402.0 324.974487 11990.0 326.989838 11791.0 339.997589 34271.0 342.01474 18904.0 356.998535 4203.0 358.008209 5252.0 386.038544 323407.0 448.949341 2619.0 478.047668 56235.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125939 PEPMASS=365.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one CollisionEnergy:205060" [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1 INCHI=InChI=1S/C16H12Cl2O2/c1-20-14-7-3-12(4-8-14)16(19)9-5-11-2-6-13(17)10-15(11)18/h2-10H,1H3/b9-5+ INCHIAUX=UJAKORSMLGOYRP-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125939 SCANS=23503 51.918018 2244.0 55.719589 2045.0 66.753899 2779.0 71.354393 2138.0 78.888123 2368.0 92.391228 2778.0 92.492561 2006.0 104.303413 2774.0 110.626373 2621.0 166.427658 2752.0 205.278244 2345.0 333.761078 2591.0 365.036011 286638.0 369.954895 2477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125940 PEPMASS=417.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-bromonaphthyl 3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2ccc(Br)c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C20H17BrO5/c1-23-17-10-12(11-18(24-2)19(17)25-3)20(22)26-16-9-8-15(21)13-6-4-5-7-14(13)16/h4-11H,1-3H3 INCHIAUX=IXDZBLOTPUDPOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125940 SCANS=23504 79.05426 5028.0 81.033974 3729.0 81.069893 3226.0 84.872467 2634.0 93.339539 2687.0 96.056618 4047.0 104.294113 3207.0 109.064522 5577.0 118.663834 2764.0 122.036011 5263.0 124.051567 10430.0 130.215179 2818.0 136.222916 2396.0 139.074966 21057.0 142.041031 58211.0 151.038574 4331.0 152.046677 26707.0 153.054199 10138.0 156.041183 2632.0 157.988037 3159.0 160.051758 4997.0 168.077805 14923.0 170.036118 3158.0 178.436829 2532.0 186.512451 2497.0 188.046829 24479.0 192.964447 305331.0 195.06488 230528.0 207.951218 23594.0 220.959686 49245.0 236.357224 2882.0 248.954071 867918.0 263.35025 2660.0 263.3862 2743.0 283.064728 2450.0 329.609436 2598.0 338.115936 3387.0 343.784363 2771.0 417.03241 105761.0 530.206177 2733.0 798.454224 2638.0 861.395264 2700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125941 PEPMASS=415.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-bromonaphthyl 3,4,5-trimethoxybenzoate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)Oc2ccc(Br)c3ccccc23)cc(OC)c1OC INCHI=InChI=1S/C20H17BrO5/c1-23-17-10-12(11-18(24-2)19(17)25-3)20(22)26-16-9-8-15(21)13-6-4-5-7-14(13)16/h4-11H,1-3H3 INCHIAUX=IXDZBLOTPUDPOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125941 SCANS=23505 56.803829 2210.0 60.434391 2389.0 64.415352 2418.0 66.755363 2438.0 78.918678 180781.0 82.413979 2605.0 95.341209 2378.0 112.985626 2822.0 124.455307 2503.0 136.234818 3105.0 159.959625 2387.0 164.261246 2405.0 168.989349 3306.0 234.029572 3882.0 266.022797 2750.0 277.051514 2663.0 296.958282 3645.0 320.06958 3595.0 320.732849 2905.0 324.950317 9393.0 325.957855 20359.0 326.965942 2853.0 340.982361 3407.0 352.945709 3137.0 353.953522 5404.0 354.959808 20669.0 370.994049 3834.0 384.972534 14201.0 399.994293 12050.0 414.96994 11404.0 415.019196 163900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125942 PEPMASS=299.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-amino-5-(2-fluorophenyl)-2,4-dioxo-1,3-dihydro-5H-pyrano[2,3-d]pyrimidine-6- carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2nc(O)nc(O)c2C1c1ccccc1F INCHI=InChI=1S/C14H9FN4O3/c15-8-4-2-1-3-6(8)9-7(5-16)11(17)22-13-10(9)12(20)18-14(21)19-13/h1-4,9H,17H2,(H2,18,19,20,21) INCHIAUX=USICXLQDYHLVTH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125942 SCANS=23506 62.983749 2029.0 65.010307 4116.0 65.01413 90117.0 65.174812 2102.0 65.998169 506870.0 83.024887 101697.0 89.014511 4831.0 104.991508 2506.0 109.004143 12966.0 116.025131 2821.0 116.150253 2675.0 117.009483 15197.0 118.68248 2820.0 130.616547 2274.0 136.238571 3049.0 160.015793 5236.0 170.042007 2232.0 176.010406 9359.0 193.040924 21702.0 203.020721 24694.0 213.048294 3349.0 233.037003 4024.0 236.047119 5626.0 266.313629 2355.0 279.052979 2481.0 299.058838 603219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125943 PEPMASS=193.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Myristicin CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CCc1cc(OC)c2c(c1)OCO2 INCHI=InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3,5-6H,1,4,7H2,2H3 INCHIAUX=BNWJOHGLIBDBOB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125943 SCANS=23507 53.039169 13942.0 53.9254 2045.0 55.018429 12730.0 55.054798 2668.0 55.546291 2010.0 56.965302 9127.0 57.034069 3409.0 58.146469 2162.0 65.039001 2363.0 65.095467 2651.0 67.054893 5497.0 68.747032 2345.0 79.054626 50231.0 81.07003 2529.0 82.86882 2509.0 84.959961 12385.0 91.054321 26022.0 93.069763 2811.0 95.049278 4726.0 103.054329 174609.0 105.070061 114512.0 105.246948 2197.0 107.01281 10040.0 107.049263 110161.0 107.085449 3323.0 107.960251 4454.0 109.064308 2422.0 111.044357 9204.0 115.054527 22419.0 117.069977 11592.0 120.057564 23125.0 121.064537 5774.0 123.043892 4422.0 128.964325 3171.0 128.985657 3930.0 131.049393 17731.0 133.02916 2696.0 133.06488 15900.0 135.080597 277497.0 137.023422 26810.0 137.059814 5563.0 139.038742 10109.0 143.049042 3979.0 144.452026 2203.0 146.97467 29870.0 148.051804 12974.0 150.033157 18559.0 151.0392 208316.0 151.950638 2936.0 152.046997 755811.0 161.059845 10761.0 162.064423 2942.0 163.075592 182257.0 165.039001 2802.0 165.054794 69061.0 165.09108 10900.0 169.400421 2215.0 169.990646 19226.0 172.092621 2619.0 193.051971 4453.0 193.085983 179408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125944 PEPMASS=348.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cephradine CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)O)N2C(=O)C(N=C(O)C(N)C3=CCC=CC3)C2SC1 INCHI=InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 INCHIAUX=RDLPVSKMFDYCOR-UEKVPHQBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125944 SCANS=23508 51.302212 2326.0 54.284771 2175.0 57.975208 4129.0 58.995602 8948.0 65.151222 2509.0 70.982971 2450.0 73.96418 2098.0 80.495697 2153.0 84.008949 2533.0 92.025322 2841.0 92.391472 2580.0 96.04528 2438.0 97.004677 4000.0 100.022652 20370.0 106.065536 2595.0 111.019791 3280.0 112.040329 58685.0 114.038269 5076.0 120.988327 2435.0 123.020088 10979.0 124.040176 19146.0 126.038193 17503.0 131.345627 2457.0 134.060959 16956.0 135.827713 2752.0 137.035675 3514.0 150.031067 5458.0 155.999893 5157.0 157.996918 2467.0 158.027817 22715.0 164.176468 2520.0 177.067764 8540.0 187.052444 2971.0 189.066833 18424.0 191.082672 24433.0 201.067001 17298.0 202.074188 3933.0 203.083298 11332.0 206.754349 3058.0 226.062408 3721.0 227.117401 3025.0 233.039185 4691.0 235.054672 100902.0 237.071152 12296.0 243.189331 2631.0 258.124939 47811.0 270.12439 72295.0 273.733154 2312.0 314.115784 12755.0 321.141815 2316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125945 PEPMASS=350.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cephradine CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=C(C(=O)O)N2C(=O)C(N=C(O)C(N)C3=CCC=CC3)C2SC1 INCHI=InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1 INCHIAUX=RDLPVSKMFDYCOR-UEKVPHQBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125945 SCANS=23509 66.742683 2411.0 68.04982 112425.0 70.06546 11715.0 75.026062 2795.0 79.054329 3446.0 85.010658 4044.0 85.03965 12365.0 87.026413 11790.0 91.054329 31622.0 95.060799 3697.0 99.025887 5832.0 102.280434 2121.0 104.283417 3019.0 106.064697 3483.0 108.04464 2512.0 108.080772 10090.0 112.021408 29258.0 113.034416 12747.0 114.036942 12173.0 114.054764 26730.0 116.052361 16634.0 118.064888 10154.0 119.048828 6010.0 120.057716 2984.0 128.016129 2718.0 136.075317 9987.0 146.026596 22786.0 148.075546 3371.0 152.718094 2742.0 154.031815 12508.0 158.026855 463214.0 159.034576 23361.0 160.04248 50794.0 185.402069 2479.0 191.081741 4572.0 192.088226 2953.0 193.096954 22060.0 195.389038 2487.0 196.308594 2630.0 198.021591 3464.0 199.442551 2291.0 350.11618 36238.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125946 PEPMASS=295.954 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="6-[(2-hydroxyethyl)amino]-5-iodo-1,3-dihydropyrimidine-2,4-dione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCCNc1nc(O)nc(O)c1I INCHI=InChI=1S/C6H8IN3O3/c7-3-4(8-1-2-11)9-6(13)10-5(3)12/h11H,1-2H2,(H3,8,9,10,12,13) INCHIAUX=DVJSNPDCGVJFIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125946 SCANS=23510 50.316761 2094.0 53.180908 2209.0 60.60146 2437.0 74.732483 2187.0 77.218788 2102.0 78.918823 687022.0 88.751839 1879.0 98.616417 2239.0 104.312401 2478.0 123.898064 2367.0 136.250504 3135.0 183.976959 5531.0 209.851959 2725.0 227.966705 359203.0 228.552124 2186.0 236.676239 2821.0 295.953094 18432.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125947 PEPMASS=338.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=7-hydroxy-8-(morpholin-4-ylmethyl)-4-phenylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCOCC3)c2o1 INCHI=InChI=1S/C20H19NO4/c22-18-7-6-15-16(14-4-2-1-3-5-14)12-19(23)25-20(15)17(18)13-21-8-10-24-11-9-21/h1-7,12,22H,8-11,13H2 INCHIAUX=FCGWNQFUHAGGRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125947 SCANS=23511 55.018429 9877.0 57.778 2049.0 70.065437 28089.0 86.060364 5564.0 88.075943 436731.0 93.714737 2485.0 105.03376 12394.0 114.694923 2537.0 141.069641 4995.0 145.494125 2257.0 152.062088 22252.0 153.070007 6081.0 165.069962 22613.0 166.077789 5724.0 167.085571 72862.0 169.064774 42864.0 177.070114 17784.0 178.077194 5501.0 179.085114 3675.0 181.064606 10135.0 185.377899 2450.0 187.076019 2939.0 195.080521 92739.0 197.059753 170574.0 197.080444 5639.0 203.619568 3060.0 205.064362 19545.0 209.059967 2774.0 215.203125 2644.0 223.075455 194967.0 251.070084 727362.0 286.888062 3274.0 314.882782 4053.0 316.562042 2597.0 332.893799 3137.0 338.138184 526492.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125948 PEPMASS=336.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=7-hydroxy-8-(morpholin-4-ylmethyl)-4-phenylchromen-2-one CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCOCC3)c2o1 INCHI=InChI=1S/C20H19NO4/c22-18-7-6-15-16(14-4-2-1-3-5-14)12-19(23)25-20(15)17(18)13-21-8-10-24-11-9-21/h1-7,12,22H,8-11,13H2 INCHIAUX=FCGWNQFUHAGGRG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125948 SCANS=23512 60.779541 2059.0 65.352463 2433.0 67.246223 2454.0 73.947449 2431.0 104.273727 2593.0 118.644707 2834.0 157.960022 2495.0 187.709961 2358.0 199.58905 2398.0 205.066055 5807.0 206.074188 14642.0 221.060883 50701.0 241.865005 2563.0 243.879303 29507.0 249.055939 51586.0 250.063416 38028.0 251.071976 10088.0 261.890472 73394.0 261.919861 4515.0 279.901459 12847.0 282.053436 106662.0 289.884827 9995.0 307.895905 14128.0 336.124146 245559.0 593.715515 2605.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125949 PEPMASS=205.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dl-Thioctic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC1CCSS1 INCHI=InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) INCHIAUX=AGBQKNBQESQNJD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125949 SCANS=23513 50.072891 2226.0 57.180729 2039.0 58.349892 2327.0 58.990849 2200.0 58.995548 12362.0 59.013409 4976.0 63.940842 2767.0 63.944382 56771.0 63.962189 19278.0 64.952187 272303.0 68.995392 8955.0 70.70961 1915.0 73.011429 2246.0 73.693932 2020.0 79.939438 4119.0 82.084633 2051.0 82.390541 2503.0 93.064796 3687.0 93.070938 72235.0 98.019836 2474.0 99.027107 4948.0 112.985573 19204.0 118.637177 2227.0 127.05867 90763.0 139.076508 8584.0 140.940552 8859.0 140.96048 2474.0 154.974533 3165.0 156.955643 4102.0 158.951065 220622.0 159.048569 9731.0 171.048523 216259.0 190.171814 2400.0 192.624084 2182.0 204.957764 2815.0 220.611115 2848.0 397.97583 2329.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125950 PEPMASS=397.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-1-(3-methoxyphenyl)-1,3-dihydropy rimidine-2,4,6-trione CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N2C(=O)N=C(O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)c1 INCHI=InChI=1S/C20H18N2O7/c1-27-13-6-4-5-12(10-13)22-19(25)14(18(24)21-20(22)26)7-11-8-15(28-2)17(23)16(9-11)29-3/h4-10,23H,1-3H3,(H,21,24,26)/b14-7+ INCHIAUX=MNZLBHNRJDGKIG-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125950 SCANS=23514 60.448372 2370.0 65.998207 3889.0 73.969513 3189.0 104.307747 3522.0 118.681923 2708.0 119.013763 23177.0 146.024963 3917.0 147.008789 39000.0 158.003052 3433.0 159.032684 3266.0 160.04068 22239.0 162.032379 10770.0 165.019257 9953.0 173.011337 3613.0 174.019577 14301.0 175.003647 156421.0 181.053391 3922.0 188.035294 69419.0 189.043304 53737.0 190.027588 337215.0 192.929245 3423.0 204.066666 64393.0 205.050598 103911.0 209.048096 12821.0 210.924316 3736.0 218.010529 5806.0 224.072144 3754.0 230.466309 2933.0 237.042953 71500.0 252.065521 18175.0 265.038696 4873.0 267.089813 14906.0 268.062256 3393.0 280.060852 22773.0 294.076843 2903.0 295.08493 110402.0 296.055908 12450.0 324.051727 3890.0 382.08075 55861.0 397.103973 634997.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125951 PEPMASS=399.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-[(4-hydroxy-3,5-dimethoxyphenyl)methylene]-1-(3-methoxyphenyl)-1,3-dihydropy rimidine-2,4,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(N2C(=O)N=C(O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)c1 INCHI=InChI=1S/C20H18N2O7/c1-27-13-6-4-5-12(10-13)22-19(25)14(18(24)21-20(22)26)7-11-8-15(28-2)17(23)16(9-11)29-3/h4-10,23H,1-3H3,(H,21,24,26)/b14-7+ INCHIAUX=MNZLBHNRJDGKIG-VGOFMYFVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125951 SCANS=23515 53.030239 2274.0 58.96104 2778.0 70.67408 2338.0 79.054283 4004.0 82.400078 2959.0 91.054253 11830.0 92.383377 2422.0 95.049072 5699.0 103.053162 2839.0 119.048897 14380.0 122.059677 4121.0 132.044144 3348.0 134.059219 4832.0 135.031113 11580.0 138.031143 3231.0 140.04718 2828.0 144.044357 10767.0 145.028214 4471.0 146.059219 3264.0 147.043747 11511.0 148.038925 11726.0 150.054916 79714.0 153.054245 31192.0 160.03862 3203.0 162.055374 3264.0 172.038559 4121.0 173.0233 4782.0 175.038406 5990.0 181.04924 10329.0 188.034378 4096.0 189.019058 2762.0 190.050293 3387.0 192.042236 4351.0 204.065872 19682.0 205.050171 4128.0 207.028214 3060.0 207.06488 18957.0 208.059982 31127.0 216.028229 3281.0 217.036911 15247.0 219.027863 4531.0 220.058121 18737.0 223.252457 2734.0 232.061066 8683.0 233.007324 3651.0 233.044678 3419.0 237.038742 3800.0 244.023239 2920.0 247.071106 5047.0 251.055771 10750.0 261.024872 3600.0 276.0495 35313.0 288.123932 4312.0 294.075562 2931.0 324.081635 3163.0 356.113037 12063.0 399.118164 236513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125952 PEPMASS=372.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(3,4-dimethoxyphenyl)pr op-2-en-1-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(C(=O)C=Cc2cc(OC)c3c(c2OC)OCO3)cc1OC INCHI=InChI=1S/C20H20O7/c1-22-15-8-6-12(9-16(15)23-2)14(21)7-5-13-10-17(24-3)19-20(18(13)25-4)27-11-26-19/h5-10H,11H2,1-4H3/b7-5+ INCHIAUX=RFMLZHDGOMAYSN-FNORWQNLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125952 SCANS=23516 53.039089 20385.0 56.88855 2876.0 65.038887 13687.0 66.737328 2784.0 79.503906 2500.0 87.662682 2887.0 91.054169 3356.0 95.048981 3989.0 95.237717 2510.0 104.048912 3704.0 104.278229 3073.0 105.033531 162116.0 111.043518 8539.0 111.211884 2431.0 152.062073 34649.0 153.069901 161237.0 156.044357 3449.0 160.038895 38899.0 165.070374 9491.0 170.072083 12477.0 180.057022 25205.0 181.064819 141869.0 182.073181 4275.0 191.072571 4311.0 192.08078 5010.0 196.075012 30519.0 198.068588 20873.0 206.059555 16206.0 207.103378 2805.0 210.055573 4206.0 213.090988 360015.0 220.075378 99900.0 223.064056 19442.0 234.054993 16629.0 238.049576 4414.0 238.085831 5861.0 248.070236 170989.0 251.057602 90607.0 252.065567 12688.0 258.573792 2728.0 262.050079 39117.0 266.08078 79975.0 283.095703 3059.0 294.076324 3691.0 310.086426 6153.0 312.100922 3541.0 328.095612 22246.0 338.079254 3961.0 354.568207 2893.0 356.092316 5161.0 372.122528 706446.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125953 PEPMASS=422.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(OC)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C25H21NO4/c1-3-29-20-14-10-18(11-15-20)24(27)21(16-17-8-12-19(28-2)13-9-17)25-26-22-6-4-5-7-23(22)30-25/h4-16H,3H2,1-2H3/b21-16- INCHIAUX=XVTYETYHSKZUOR-PGMHBOJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125953 SCANS=23517 71.085663 3010.0 83.554993 2608.0 84.081093 17973.0 85.101288 3612.0 95.085648 3810.0 102.091309 63411.0 108.789337 2768.0 134.943481 2264.0 136.197281 3561.0 145.801376 2948.0 146.981445 14619.0 165.712662 2955.0 241.992905 2650.0 260.181122 2528.0 283.26297 63422.0 322.147217 4028.0 340.320496 81256.0 346.821747 2422.0 369.188354 2442.0 422.135895 561435.0 422.233429 203289.0 422.397339 30737.0 463.162872 3866.0 634.409546 2527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125954 PEPMASS=400.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-benzoxazol-2-yl-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOc1ccc(C(=O)C(=Cc2ccc(OC)cc2)c2nc3ccccc3o2)cc1 INCHI=InChI=1S/C25H21NO4/c1-3-29-20-14-10-18(11-15-20)24(27)21(16-17-8-12-19(28-2)13-9-17)25-26-22-6-4-5-7-23(22)30-25/h4-16H,3H2,1-2H3/b21-16- INCHIAUX=XVTYETYHSKZUOR-PGMHBOJBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125954 SCANS=23518 56.73542 2460.0 58.392132 2157.0 58.902451 2306.0 68.239067 2699.0 73.611038 2436.0 84.653587 2764.0 92.36676 3116.0 97.278297 2369.0 104.275597 3089.0 121.02877 3734.0 133.896393 2607.0 146.06929 2339.0 148.052017 3485.0 181.064865 5110.0 182.072617 5705.0 184.790024 3114.0 195.080093 2816.0 196.355392 2486.0 198.067764 3882.0 207.068115 62722.0 213.091171 20442.0 222.090897 5918.0 233.09436 2580.0 235.062469 158486.0 241.12204 54607.0 250.086075 485488.0 268.096802 15175.0 278.080933 122525.0 296.091278 129799.0 400.153992 137301.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125955 PEPMASS=381.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(3-oxobenzo[b]thiophen-2-ylidene)methyl]phenyl benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc(C=C2Sc3ccccc3C2=O)cc1)c1ccccc1 INCHI=InChI=1S/C22H14O3S/c23-21-18-8-4-5-9-19(18)26-20(21)14-15-10-12-17(13-11-15)25-22(24)16-6-2-1-3-7-16/h1-14H/b20-14+ INCHIAUX=HTMAMZILSQVNPL-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125955 SCANS=23519 60.52652 2755.0 79.042877 2204.0 82.383133 2805.0 122.017487 2387.0 147.487701 2162.0 185.361618 2275.0 381.054993 313367.0 381.277679 77990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125956 PEPMASS=381.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-[(3-oxobenzo[b]thiophen-2-ylidene)methyl]phenyl benzoate CollisionEnergy:205060 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(Oc1ccc(C=C2Sc3ccccc3C2=O)cc1)c1ccccc1 INCHI=InChI=1S/C22H14O3S/c23-21-18-8-4-5-9-19(18)26-20(21)14-15-10-12-17(13-11-15)25-22(24)16-6-2-1-3-7-16/h1-14H/b20-14+ INCHIAUX=HTMAMZILSQVNPL-XSFVSMFZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125956 SCANS=23520 53.732552 2096.0 55.433121 2037.0 60.52747 2237.0 69.090347 2296.0 80.629211 2149.0 83.405159 2228.0 92.36232 3046.0 97.129601 2393.0 104.266144 3467.0 118.629547 2347.0 120.480812 2316.0 126.238998 2533.0 133.917572 2458.0 157.944427 2618.0 206.773743 2338.0 381.054932 213142.0 381.278961 71466.0 402.280823 2412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125957 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Methylcatechol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125957 SCANS=23521 52.01096 2915.0 55.406071 2291.0 64.95327 2177.0 68.997978 4307.0 71.013557 5404.0 80.026443 2668.0 83.050163 5773.0 85.02935 15916.0 92.364548 3124.0 93.034538 14987.0 95.013802 19762.0 96.083748 3152.0 99.045197 35763.0 104.27549 2557.0 108.021767 285758.0 109.029556 81590.0 113.024353 5609.0 118.638489 4060.0 122.037407 907567.0 123.008667 4844.0 123.045998 83459.0 125.0242 2658.0 127.039803 5633.0 129.493378 2506.0 137.024414 63467.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125958 PEPMASS=169.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OCC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 INCHIAUX=MTVWFVDWRVYDOR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125958 SCANS=23522 60.47282 2234.0 60.780579 2628.0 80.026894 3078.0 81.03447 5787.0 85.396973 2136.0 93.034653 18113.0 95.013763 5393.0 95.050133 29574.0 105.034767 23550.0 108.021973 29247.0 109.029358 4499.0 121.029617 32155.0 122.037537 152295.0 123.045357 874697.0 124.016876 35435.0 133.029648 5764.0 136.017014 5012.0 137.024734 69953.0 139.040253 9214.0 142.725403 2493.0 146.468689 3073.0 150.032455 11241.0 151.040329 854766.0 152.968048 2651.0 154.027496 50815.0 157.952286 2594.0 169.051529 4518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125959 PEPMASS=609.451 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[(2-methylcyclohexyl)oxycarbonyl]-12-oxopentac yclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OC5CCCCC5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H60O5/c1-24-12-10-11-13-29(24)44-33(42)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-28(41)32-37(7)16-15-31(43-25(2)40)34(3,4)30(37)14-17-39(32,38)9/h22,24,27,29-32H,10-21,23H2,1-9H3 INCHIAUX=LWLZENCFJJMQMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125959 SCANS=23523 53.039169 3349.0 55.054729 183574.0 63.156891 2730.0 67.054611 17728.0 68.808197 2685.0 69.033669 4177.0 69.070267 48742.0 72.092667 3231.0 79.0252 3032.0 79.05442 15459.0 81.070137 61575.0 83.049522 21676.0 83.085823 6643.0 91.054352 13796.0 92.374603 3060.0 93.070007 42705.0 95.04937 3742.0 95.078743 4785.0 95.085701 119500.0 97.064796 4245.0 97.101257 149052.0 104.286957 3319.0 105.069923 43411.0 107.085472 99076.0 109.064713 6155.0 109.101227 39093.0 111.080582 5221.0 119.085533 85194.0 119.094139 4372.0 121.064774 5345.0 121.101242 83313.0 123.116966 23537.0 129.802933 3232.0 131.085892 14085.0 133.101227 55443.0 135.080353 22907.0 135.116821 75065.0 137.132996 4864.0 139.111053 4589.0 145.101105 29119.0 147.116531 38461.0 149.096039 88938.0 149.132477 15343.0 157.101288 16497.0 159.116821 21434.0 161.096283 14149.0 161.132355 29442.0 163.148453 5493.0 169.101761 3615.0 171.115982 11058.0 173.132492 35835.0 175.147568 43426.0 177.128693 3532.0 177.163315 12145.0 183.93425 3361.0 185.13327 5465.0 187.148697 13960.0 189.127655 3072.0 189.163742 61562.0 191.179214 5948.0 197.132919 7216.0 199.1483 19383.0 201.163437 4799.0 213.163849 3951.0 215.143326 19907.0 217.158569 19454.0 227.178482 4659.0 235.1689 16426.0 243.21106 3773.0 245.19104 3620.0 253.196136 13385.0 271.205933 6339.0 317.211975 5076.0 381.693512 3193.0 407.331116 14858.0 435.327606 11619.0 453.336945 44669.0 467.350769 5107.0 493.354034 3327.0 513.3573 189652.0 609.450928 707798.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125960 PEPMASS=631.433 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="1,2,6,6,10,17,20-heptamethyl-17-[(2-methylcyclohexyl)oxycarbonyl]-12-oxopentac yclo[12.8.0.0<2,11>.0<5,10>.0<15,20>]docos-13-en-7-yl acetate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OC5CCCCC5C)CCC4(C)CCC23C)C1(C)C INCHI=InChI=1S/C39H60O5/c1-24-12-10-11-13-29(24)44-33(42)36(6)19-18-35(5)20-21-38(8)26(27(35)23-36)22-28(41)32-37(7)16-15-31(43-25(2)40)34(3,4)30(37)14-17-39(32,38)9/h22,24,27,29-32H,10-21,23H2,1-9H3 INCHIAUX=LWLZENCFJJMQMA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125960 SCANS=23524 50.547909 2639.0 51.09333 2903.0 71.470261 2468.0 82.974083 2606.0 92.374397 3148.0 95.086067 3264.0 136.209763 3317.0 309.276184 3178.0 317.495575 2640.0 342.457733 2862.0 359.015594 3533.0 410.016693 2751.0 429.907104 3070.0 534.90564 3092.0 571.414246 24024.0 612.443909 3701.0 631.435486 155219.0 649.445007 18730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125961 PEPMASS=453.373 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methyl 18-hydroxy-1,2,5,8,15,19,19-heptamethylpentacyclo[12.8.0.0<2,11>.0<5,10 >.0<15,20>]docos-11-ene-8-carboxylate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)C1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 INCHI=InChI=1S/C31H50O3/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)32)10-9-20-21-19-28(4,25(33)34-8)16-15-27(21,3)17-18-30(20,31)6/h9,21-24,32H,10-19H2,1-8H3 INCHIAUX=APODVSVTRILENH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125961 SCANS=23525 53.03915 3786.0 55.05484 17140.0 57.07029 6508.0 62.982231 3313.0 65.810669 2402.0 67.054626 41069.0 69.070251 37979.0 71.085953 3163.0 79.05455 22599.0 81.070183 111115.0 83.08593 18047.0 88.475067 2884.0 90.917557 2680.0 91.054413 18254.0 93.070068 55323.0 95.085663 194637.0 97.101242 10490.0 104.284187 2700.0 105.069946 51034.0 107.085518 88658.0 107.093269 5036.0 109.101143 72237.0 119.085602 76606.0 121.101181 123213.0 121.110817 5749.0 123.116631 36796.0 129.987411 3228.0 131.085846 10717.0 133.101212 57333.0 135.11702 43479.0 137.132446 32043.0 145.10141 17585.0 147.11673 50601.0 149.132538 31816.0 151.148193 3063.0 155.107101 3453.0 159.117188 16687.0 160.220123 2634.0 161.132492 33435.0 163.147812 32785.0 163.222763 2635.0 173.132721 14026.0 175.148438 24388.0 177.163834 18303.0 187.147919 23464.0 189.163666 133372.0 191.179291 69972.0 199.147949 4364.0 201.163757 4529.0 203.179993 42106.0 205.195221 24674.0 213.164154 3722.0 215.180054 14350.0 217.195221 16572.0 221.153564 2752.0 231.21106 5293.0 235.169983 4166.0 243.211121 5328.0 245.226379 6265.0 247.17012 2856.0 249.184814 32404.0 255.210693 4076.0 255.737762 3084.0 257.226562 3093.0 261.185364 3885.0 263.201355 3795.0 271.241089 4710.0 275.199799 6537.0 289.216766 4110.0 301.215637 3429.0 315.231842 14512.0 329.247894 6554.0 343.264648 3090.0 393.350494 14681.0 453.372406 189078.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125962 PEPMASS=330.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(4,7-dimethoxy(2H-benzo[d]1,3-dioxolen-5-yl))-1-(4-fluorophenyl)prop-2- en-1-one CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc(F)cc2)c(OC)c2c1OCO2 INCHI=InChI=1S/C18H15FO5/c1-21-15-9-12(16(22-2)18-17(15)23-10-24-18)5-8-14(20)11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3/b8-5+ INCHIAUX=HCRCDHQCNBHHLK-VMPITWQZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125962 SCANS=23526 65.039101 4098.0 84.959793 2627.0 89.038567 3932.0 89.281708 2673.0 92.049629 10227.0 93.008247 2583.0 98.984207 5687.0 101.552963 2881.0 103.054283 19578.0 108.056976 2980.0 110.059624 2385.0 110.713638 2717.0 115.201263 2416.0 118.06514 12169.0 120.044434 247707.0 121.028343 37172.0 131.048798 4666.0 132.056854 73125.0 143.025635 5094.0 146.060043 149415.0 147.043716 11914.0 152.002823 22339.0 160.051865 65554.0 162.054489 27591.0 167.025894 303957.0 171.019653 3866.0 188.070618 127966.0 195.020737 349772.0 254.281326 2407.0 255.044174 20665.0 270.067596 24824.0 271.052948 3011.0 273.055542 3140.0 280.368469 2626.0 288.079163 31257.0 289.060577 3942.0 312.077545 4088.0 330.088562 467312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125963 PEPMASS=303.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEMBL1513984 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O INCHI=InChI=1S/C18H24O4/c1-17(2)12-7-8-18(17,3)15(10-12)22-16(20)11-5-6-13(19)14(9-11)21-4/h5-6,9,12,15,19H,7-8,10H2,1-4H3/t12?,15-,18+/m1/s1 INCHIAUX=KTOAGBIQQPGNIR-PORJIIPISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125963 SCANS=23527 50.270512 2777.0 51.85231 2728.0 51.884769 2095.0 57.321732 2715.0 58.863449 2345.0 59.42424 2157.0 64.116028 2271.0 67.018372 2758.0 73.96669 2839.0 95.013443 2888.0 107.013603 9227.0 108.382912 2042.0 111.068573 2725.0 118.677254 2409.0 123.008522 44296.0 125.024063 11821.0 125.525787 2237.0 136.2332 2985.0 151.00354 168093.0 166.026474 2479.0 167.03479 2995.0 219.676468 2454.0 278.996094 2464.0 285.253448 2908.0 288.136627 366606.0 297.412689 2574.0 303.159912 389403.0 415.547028 2475.0 629.164124 2224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125964 PEPMASS=257.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bakuchiol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C INCHI=InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 INCHIAUX=LFYJSSARVMHQJB-QIXNEVBVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125964 SCANS=23528 50.64793 2009.0 55.054661 10927.0 57.07029 5078.0 66.744453 2677.0 67.054489 22673.0 69.070282 48529.0 75.394547 2389.0 79.054337 10789.0 81.064697 3916.0 81.070122 110280.0 83.085663 4808.0 86.5364 2485.0 91.054298 12402.0 92.380417 2470.0 93.069992 15521.0 95.085571 71123.0 97.101028 3007.0 103.05407 3106.0 104.284302 3361.0 105.070213 17639.0 107.049103 275295.0 107.085114 11351.0 109.101089 33926.0 117.069557 3279.0 119.085518 5358.0 121.06472 80351.0 123.11676 31532.0 131.049088 2953.0 131.086975 2641.0 132.057205 4496.0 133.064743 75978.0 135.080002 11144.0 137.132431 60276.0 144.056763 3842.0 145.064972 39117.0 147.080383 77659.0 148.949722 2795.0 151.148331 3376.0 158.072769 8640.0 159.080292 44543.0 161.096268 23254.0 163.148041 8774.0 173.096069 54207.0 175.111481 5067.0 187.111816 21748.0 201.127335 23435.0 213.819839 2443.0 215.142685 3908.0 256.099762 10760.0 257.106934 23090.0 257.189636 160446.0 266.971863 2868.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125965 PEPMASS=257.19 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Bakuchiol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C INCHI=InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m1/s1 INCHIAUX=LFYJSSARVMHQJB-QIXNEVBVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125965 SCANS=23529 53.03904 3630.0 55.054668 19966.0 57.070332 10771.0 59.606579 2314.0 67.054512 27246.0 68.044731 2360.0 69.070213 51607.0 79.054413 16695.0 81.070122 131168.0 82.809067 2391.0 83.085663 10443.0 87.879501 2420.0 91.05455 16576.0 92.385139 2685.0 93.07003 20788.0 95.085564 89654.0 97.101082 2484.0 103.05407 5057.0 104.29528 3458.0 105.069679 21833.0 107.049042 346671.0 107.085213 14542.0 109.101044 38956.0 117.069183 2763.0 119.085373 10584.0 121.064659 102512.0 121.100983 3047.0 123.116653 40381.0 130.078079 2310.0 131.049484 3227.0 131.085281 3729.0 132.057541 3838.0 133.064667 77883.0 135.080353 15266.0 136.226318 2711.0 137.132324 71958.0 140.067505 10335.0 141.069519 3026.0 144.056702 5378.0 145.064697 41188.0 145.101013 2458.0 147.080185 86814.0 158.072144 8747.0 159.080444 47172.0 161.095749 25772.0 163.147903 13436.0 172.089523 2943.0 173.095825 63366.0 175.112152 4913.0 187.111252 22728.0 201.127014 35238.0 213.69751 2242.0 215.143387 3572.0 217.291824 2735.0 256.098724 9830.0 257.107422 18307.0 257.189484 207563.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125966 PEPMASS=276.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl (2E)-3-(3,5-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)C(=O)OC(C)C)cc(OC)c1 INCHI=InChI=1S/C15H17NO4/c1-10(2)20-15(17)12(9-16)5-11-6-13(18-3)8-14(7-11)19-4/h5-8,10H,1-4H3/b12-5+ INCHIAUX=ILGYVNBDUOSYLF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125966 SCANS=23530 56.031109 2459.0 58.960899 30012.0 64.989403 2062.0 73.529068 2134.0 76.064697 2321.0 99.986954 16263.0 103.054161 11563.0 104.049156 4170.0 105.069633 2151.0 115.054398 2685.0 117.05703 11064.0 117.99736 4216.0 118.655403 2792.0 119.0485 3661.0 128.04892 9677.0 130.065186 18084.0 132.043945 3739.0 133.064316 10617.0 137.060684 3169.0 143.036011 2722.0 145.052231 39047.0 145.064499 4064.0 146.035995 3036.0 146.059525 9801.0 147.067215 18063.0 148.051544 17153.0 151.838959 2359.0 156.04335 4054.0 157.051727 3593.0 158.0242 3214.0 158.059738 19042.0 159.063751 4008.0 160.075424 29291.0 161.059341 30447.0 161.073059 3123.0 166.085648 8813.0 170.060883 3073.0 173.04689 115840.0 173.063599 4198.0 174.055099 4784.0 175.062378 29089.0 184.040451 3455.0 186.054474 5344.0 187.059769 5650.0 188.070358 110459.0 189.05426 11427.0 189.073044 6238.0 190.084717 28901.0 198.055084 4248.0 201.041733 42749.0 203.052338 4885.0 206.052353 3115.0 208.504532 2677.0 211.984299 3239.0 216.065231 258981.0 229.994293 2984.0 233.065872 4844.0 234.075485 457279.0 237.821747 2326.0 248.726257 2248.0 252.875626 2231.0 276.013245 4140.0 276.122162 94917.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125967 PEPMASS=275.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylethyl (2E)-3-(3,5-dimethoxyphenyl)-2-cyanoprop-2-enoate CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)C(=O)OC(C)C)cc(OC)c1 INCHI=InChI=1S/C15H17NO4/c1-10(2)20-15(17)12(9-16)5-11-6-13(18-3)8-14(7-11)19-4/h5-8,10H,1-4H3/b12-5+ INCHIAUX=ILGYVNBDUOSYLF-LFYBBSHMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125967 SCANS=23531 60.53619 2342.0 73.949699 2988.0 76.463768 2149.0 92.37603 3091.0 102.046051 3893.0 103.053741 2629.0 116.049057 2572.0 117.032944 2642.0 117.056297 2272.0 118.040573 2368.0 118.064743 2835.0 128.048431 2344.0 129.057007 5282.0 130.065109 17446.0 132.044952 2229.0 132.056686 9930.0 133.06488 3548.0 136.548203 2624.0 139.840744 2708.0 144.044189 3691.0 145.051804 12509.0 146.05954 13266.0 149.060196 3313.0 154.06192 4815.0 156.043625 2892.0 157.051102 2562.0 158.059677 24006.0 159.067383 4187.0 160.075668 52271.0 161.059723 20121.0 162.054352 5531.0 172.038818 18225.0 173.046631 10903.0 174.054443 13571.0 177.054077 3141.0 178.062576 2885.0 186.054703 44006.0 187.062988 2599.0 188.070297 58942.0 189.077911 65232.0 190.050049 5297.0 202.049622 22450.0 203.057831 3622.0 204.065292 12288.0 205.049179 22171.0 232.059769 24630.0 233.067856 214779.0 275.115021 51924.0 388.070068 2402.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125968 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,7,3'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2)oc2cc(O)ccc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-5-4-10(17)7-12(11)20-15/h1-7,16-17,19H INCHIAUX=PSGKFXVPVUNGDT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125968 SCANS=23532 62.707611 2051.0 91.018623 12716.0 93.03447 17446.0 101.282059 2550.0 117.033524 2890.0 123.044937 2522.0 133.02951 10601.0 135.008728 15868.0 136.222382 2944.0 143.05014 3748.0 153.018677 5261.0 154.959091 2760.0 167.049988 9938.0 169.065735 36990.0 171.045456 4531.0 172.886322 20187.0 175.004089 2739.0 182.038193 3917.0 185.060638 13860.0 195.044891 43628.0 196.053192 26645.0 197.060959 19895.0 199.03981 3023.0 200.880432 13229.0 211.040146 64362.0 213.05542 49574.0 223.039978 47408.0 224.048141 46776.0 225.055832 15593.0 239.034637 30221.0 240.041275 8673.0 241.050613 14027.0 252.042984 12756.0 268.038116 2390.0 269.045593 761541.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125969 PEPMASS=644.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-{2-[(4-ethyl-2,3-dioxo(1,4-diazaperhydroinyl))carbonylamino]-2-(4-hydroxyphe nyl)acetylamino}-3-[(1-methyl(1,2,3,4-tetraazol-5-ylthio))methyl]-6-oxo-2H,7H, 7aH-azetidino[2,1-b]1,3-thiazine-4-carboxylic acid, sodium salt CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CCN(C(O)=NC(C(O)=NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) INCHIAUX=GCFBRXLSHGKWDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125969 SCANS=23533 50.06723 2909.0 56.992741 3049.0 58.09584 3040.0 62.45845 2485.0 73.969414 3093.0 82.413879 3285.0 82.419167 3777.0 93.033989 3141.0 104.310463 3877.0 115.008179 518806.0 117.03437 189932.0 118.02948 21307.0 124.692253 3133.0 126.164299 3119.0 138.239365 3539.0 142.514801 2943.0 144.045288 88848.0 188.015976 6864.0 188.035065 201488.0 195.173599 3293.0 229.025223 45560.0 299.049194 16639.0 331.021484 4015.0 343.038239 3535.0 369.076202 18237.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125970 PEPMASS=646.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-{2-[(4-ethyl-2,3-dioxo(1,4-diazaperhydroinyl))carbonylamino]-2-(4-hydroxyphe nyl)acetylamino}-3-[(1-methyl(1,2,3,4-tetraazol-5-ylthio))methyl]-6-oxo-2H,7H, 7aH-azetidino[2,1-b]1,3-thiazine-4-carboxylic acid, sodium salt CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN1CCN(C(O)=NC(C(O)=NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O INCHI=InChI=1S/C25H27N9O8S2/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41) INCHIAUX=GCFBRXLSHGKWDP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125970 SCANS=23534 68.049652 4589.0 70.029099 24842.0 73.010742 14470.0 82.418083 3373.0 85.010811 19793.0 85.831741 3186.0 92.397552 3507.0 97.039673 6763.0 100.464363 3421.0 101.0056 28348.0 107.049004 25015.0 107.060577 4784.0 108.067902 17519.0 112.020737 11823.0 112.039513 22384.0 115.05011 114909.0 120.044479 5375.0 121.02771 6611.0 122.059937 5352.0 129.000473 38451.0 133.028091 5801.0 134.035751 3460.0 134.059921 17709.0 135.044067 6411.0 139.032333 6406.0 141.047714 7361.0 143.081329 1551792.0 146.059677 6470.0 148.039032 490707.0 156.0112 64638.0 158.026672 28647.0 162.054474 5522.0 167.026291 4558.0 173.070419 5875.0 185.038788 3904.0 186.086853 175338.0 190.049362 19944.0 198.0793 3308.0 217.060196 12883.0 223.016968 6460.0 236.085403 6769.0 290.112976 221886.0 318.10788 17094.0 345.053528 72790.0 345.117249 17893.0 360.063477 38073.0 375.130676 16240.0 388.058777 22665.0 523.107361 3446.0 530.14325 5271.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125971 PEPMASS=325.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-1-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-(7-methoxy(2H-benzo[d]1,3-dioxolen -5-yl))prop-2-en-1-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=CC(=O)c2ccc3c(c2)OCO3)cc2c1OCO2 INCHI=InChI=1S/C18H14O6/c1-20-16-6-11(7-17-18(16)24-10-23-17)2-4-13(19)12-3-5-14-15(8-12)22-9-21-14/h2-8H,9-10H2,1H3/b4-2+ INCHIAUX=PNGRDCSCYSOHEZ-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125971 SCANS=23535 51.057529 2089.0 66.860962 2259.0 73.947304 2556.0 82.389374 2534.0 91.018478 3059.0 108.021797 2642.0 135.008926 2781.0 148.016602 26870.0 151.560699 2547.0 161.323288 2503.0 170.037415 3574.0 172.10051 2345.0 181.064484 2867.0 183.014389 7586.0 195.045471 10322.0 196.052887 20380.0 209.061111 9554.0 210.905319 10025.0 211.040588 15337.0 212.048813 10168.0 222.937103 2997.0 223.039902 17926.0 224.047775 55229.0 225.056091 4009.0 227.034927 5523.0 233.819824 2343.0 237.056595 2898.0 238.899506 2897.0 239.036072 18257.0 240.042847 133911.0 247.347717 2196.0 251.035629 15728.0 252.043289 5590.0 253.050705 64748.0 256.911499 12940.0 267.03006 136517.0 268.037994 320522.0 276.398712 2739.0 279.029877 10419.0 280.039337 2751.0 281.046173 43462.0 295.025177 22295.0 296.032623 268405.0 297.34198 2281.0 325.072052 440648.0 325.184692 17372.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125972 PEPMASS=616.151 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-[4-((1E)-3-oxo-3-phenylprop-1-enyl)phenyl][3,5-bis(1,3-dioxobenzo[c]azolidin -2-yl)phenyl]carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(C=Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccccc4C3=O)cc(N3C(=O)c4ccccc4C3=O)c2)cc1)c1ccccc1 INCHI=InChI=1S/C38H23N3O6/c42-33(24-8-2-1-3-9-24)19-16-23-14-17-26(18-15-23)39-34(43)25-20-27(40-35(44)29-10-4-5-11-30(29)36(40)45)22-28(21-25)41-37(46)31-12-6-7-13-32(31)38(41)47/h1-22H,(H,39,43)/b19-16+ INCHIAUX=MWMMHADRWZKASJ-KNTRCKAVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125972 SCANS=23536 61.48175 2918.0 66.750679 3237.0 73.961723 2932.0 92.050636 3844.0 92.386978 4049.0 146.024811 1226235.0 192.045303 5915.0 194.098816 2875.0 206.439835 3119.0 222.092194 36752.0 248.07225 4364.0 300.723419 3078.0 336.953888 3026.0 337.061981 13578.0 370.059082 3259.0 398.054474 14971.0 564.015808 3626.0 616.15155 669391.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125973 PEPMASS=173.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trans-Aconitic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/b3-1+ INCHIAUX=GTZCVFVGUGFEME-HNQUOIGGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125973 SCANS=23537 55.012859 2022.0 62.546211 1770.0 67.018646 2909.0 72.992668 10860.0 76.969757 9076.0 80.578621 2075.0 80.668671 1952.0 82.415428 2540.0 83.013786 8419.0 85.029373 327359.0 90.971207 2967.0 101.024513 4672.0 111.008759 188022.0 112.985809 3401.0 113.050697 1962.0 118.671631 2250.0 129.019394 33855.0 136.234146 2211.0 146.795197 2044.0 154.947205 172585.0 154.998108 26103.0 172.957764 26214.0 173.008774 13114.0 260.70459 2453.0 281.631378 2129.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125974 PEPMASS=784.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Flavin adenine dinucleotide disodium salt CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2cc1C INCHI=InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14?,15?,16-,19?,20-,21-,26?/m1/s1 INCHIAUX=VWWQXMAJTJZDQX-HOMBZVRDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125974 SCANS=23538 62.963699 4753.0 66.746033 3059.0 75.908127 3607.0 78.958946 1218298.0 82.40287 6310.0 96.969673 679920.0 104.291763 5740.0 107.03788 3413.0 120.969833 3862.0 131.830627 3379.0 134.047318 98767.0 136.218063 4896.0 138.979568 5681.0 140.189438 3538.0 150.980499 6854.0 151.648911 3219.0 158.925583 95452.0 162.980362 40066.0 168.645355 3343.0 176.936432 4799.0 180.99115 84058.0 185.833694 3496.0 195.007507 19074.0 198.067749 16412.0 212.083313 32548.0 214.127838 3956.0 241.073135 37542.0 243.746887 3810.0 255.088486 27034.0 255.194702 3954.0 264.57489 3655.0 272.959351 6586.0 346.05603 275338.0 408.013336 29616.0 437.086609 449375.0 438.448639 3593.0 455.098999 5428.0 517.054688 20758.0 784.150452 195921.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125975 PEPMASS=410.136 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{(1E)-2-[3-(trifluoromethyl)phenyl]-2-azavinyl}phenyl (2E)-3-(4-methylphenyl )prop-2-enoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C=CC(=O)Oc2ccc(C=Nc3cccc(C(F)(F)F)c3)cc2)cc1 INCHI=InChI=1S/C24H18F3NO2/c1-17-5-7-18(8-6-17)11-14-23(29)30-22-12-9-19(10-13-22)16-28-21-4-2-3-20(15-21)24(25,26)27/h2-16H,1H3/b14-11+,28-16+ INCHIAUX=VCTJTPWEVCVOBB-JSTDAOHCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125975 SCANS=23539 65.285942 2228.0 66.741211 1958.0 67.085541 2839.0 71.033073 2221.0 71.060638 11591.0 82.395416 2960.0 86.071449 12476.0 121.764923 2230.0 129.077957 3514.0 133.887436 2399.0 136.209442 2782.0 142.04863 12164.0 157.072083 156626.0 157.086792 5671.0 229.959229 4896.0 231.040085 50263.0 249.050323 47791.0 351.082001 13899.0 369.053223 10057.0 369.097717 42657.0 387.104126 3933.0 392.108948 2843.0 434.537262 2538.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125976 PEPMASS=349.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cccc(Cl)c1Cl)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C16H10Cl2N2O3/c17-9-5-3-7-11(13(9)18)20-16(23)12-14(21)8-4-1-2-6-10(8)19-15(12)22/h1-7H,(H,20,23)(H2,19,21,22) INCHIAUX=XHJPBUJCVRLEOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125976 SCANS=23540 53.03894 12995.0 68.186577 2154.0 68.997414 14777.0 73.968643 2331.0 82.665337 2615.0 82.688164 2142.0 84.042236 2948.0 89.326691 2394.0 92.049583 90656.0 95.049423 3114.0 120.04435 313410.0 126.747223 2319.0 127.443787 2866.0 129.020447 2182.0 138.054947 4331.0 144.021393 3796.0 144.043793 3059.0 146.023895 4132.0 161.987183 73779.0 162.055023 13651.0 170.023605 14387.0 174.489197 2750.0 188.033829 50992.0 206.044708 777525.0 331.00592 3287.0 349.013794 30426.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125977 PEPMASS=347.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="N-(2,3-dichlorophenyl)(4-hydroxy-2-oxo(3-hydroquinolyl))carboxamide CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC(=Nc1cccc(Cl)c1Cl)c1c(O)nc2ccccc2c1O INCHI=InChI=1S/C16H10Cl2N2O3/c17-9-5-3-7-11(13(9)18)20-16(23)12-14(21)8-4-1-2-6-10(8)19-15(12)22/h1-7H,(H,20,23)(H2,19,21,22) INCHIAUX=XHJPBUJCVRLEOK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125977 SCANS=23541 54.402039 2195.0 65.998199 36566.0 73.964142 3465.0 81.109177 2473.0 82.061241 2626.0 87.926247 2696.0 102.035248 2808.0 118.992928 2608.0 136.654282 2720.0 142.029617 341841.0 158.024536 2478.0 159.9729 5610.0 160.041245 5257.0 186.019562 259728.0 204.031006 3935.0 347.001373 118985.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125978 PEPMASS=165.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PIPERONYLIC ACID CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) INCHIAUX=VDVJGIYXDVPQLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125978 SCANS=23542 59.139809 2338.0 63.02343 3425.0 65.002968 29031.0 67.018646 7780.0 69.033997 9469.0 71.716637 1961.0 74.699173 1958.0 79.018387 4636.0 91.018852 271812.0 92.371727 2064.0 93.034363 3303.0 95.013947 21013.0 96.959999 12104.0 96.969513 9168.0 97.0298 3499.0 102.539284 2074.0 104.278069 2240.0 106.005737 8599.0 107.014091 4781.0 108.021599 65456.0 108.937477 17378.0 109.029457 237451.0 121.029427 42367.0 123.008713 12949.0 132.855301 2038.0 136.932251 99896.0 164.895798 4777.0 164.926849 3249.0 165.019196 213113.0 183.91478 2364.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125979 PEPMASS=167.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=PIPERONYLIC ACID CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2c(c1)OCO2 INCHI=InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10) INCHIAUX=VDVJGIYXDVPQLP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125979 SCANS=23543 56.965221 43572.0 61.011131 43497.0 65.039032 277029.0 71.952217 65059.0 76.532806 2406.0 79.021584 5851.0 80.169983 2626.0 81.033791 28921.0 83.930168 3738.0 84.959961 3865874.0 88.952812 44859.0 93.033653 229872.0 95.049179 13550.0 97.007347 5230.0 99.003189 6599.0 102.948196 15390.0 102.970268 570311.0 106.963058 5229.0 107.085312 5083.0 109.028473 29582.0 111.044067 600150.0 118.942863 4214.0 120.98082 131002.0 123.044067 157042.0 123.054321 5137.0 125.963654 9435.0 125.986298 113819.0 134.060211 12221.0 137.023392 5046.0 138.990448 5574.0 139.000397 12670.0 140.974243 2446.0 141.0159 16382.0 143.967636 14494.0 143.996857 139224.0 149.023361 133422.0 157.011108 122626.0 162.007355 14075.0 163.028275 5496.0 166.994675 11148.0 167.011581 5524.0 167.01474 5685.0 167.033951 135698.0 171.901672 2606.0 180.027008 2841.0 185.005722 22127.0 267.872498 2555.0 337.020294 2617.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125980 PEPMASS=125.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Orcinol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(O)cc(O)c1 INCHI=InChI=1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3 INCHIAUX=OIPPWFOQEKKFEE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125980 SCANS=23544 53.038979 17633.0 55.018021 2174.0 62.01897 4668.0 69.070137 2644.0 71.957024 1984.0 73.212761 1782.0 77.202148 1863.0 79.054443 126622.0 95.048767 3891.0 97.064743 13733.0 107.048958 241068.0 110.036087 153364.0 117.663017 2317.0 123.043694 9974.0 125.059601 556807.0 132.924698 2679.0 157.942871 2679.0 165.395386 2612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125981 PEPMASS=266.175 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3-(diethylamino)-1-(3,4-dimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCC(=O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H23NO3/c1-5-16(6-2)10-9-13(17)12-7-8-14(18-3)15(11-12)19-4/h7-8,11H,5-6,9-10H2,1-4H3 INCHIAUX=FTYMRYNTHZILTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125981 SCANS=23545 66.741753 1877.0 75.339272 2049.0 83.376541 1948.0 94.821167 2560.0 104.283813 3161.0 118.654022 3453.0 132.450577 2256.0 144.303787 2151.0 245.912064 2178.0 266.172394 372498.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125982 PEPMASS=310.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(diethylamino)-1-(3,4-dimethoxyphenyl)propan-1-one CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)CCC(=O)c1ccc(OC)c(OC)c1 INCHI=InChI=1S/C15H23NO3/c1-5-16(6-2)10-9-13(17)12-7-8-14(18-3)15(11-12)19-4/h7-8,11H,5-6,9-10H2,1-4H3 INCHIAUX=FTYMRYNTHZILTR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125982 SCANS=23546 57.92321 1858.0 59.743698 2152.0 98.946991 2340.0 118.655457 2674.0 155.588364 2361.0 181.159485 13315.0 208.42662 8392.0 225.149841 18007.0 242.175751 40304.0 244.13295 2876.0 246.149414 3515.0 264.157654 72766.0 490.359253 2703.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125983 PEPMASS=397.347 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ergocalciferol CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C INCHI=InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1 INCHIAUX=MECHNRXZTMCUDQ-RKHKHRCZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125983 SCANS=23547 55.054878 37020.0 55.476639 2808.0 57.070599 39791.0 62.990841 2734.0 67.054863 50519.0 69.070541 174687.0 71.086037 11411.0 79.054817 49000.0 81.065262 5534.0 81.07048 95651.0 82.378479 2780.0 83.086113 53663.0 85.101707 2543.0 91.054817 49352.0 93.070343 70225.0 95.086037 76677.0 97.101517 13616.0 105.070236 77882.0 107.077568 4075.0 107.085838 115470.0 109.101379 38510.0 111.080902 4293.0 117.070129 24679.0 118.078056 3910.0 118.628349 3722.0 119.085892 59107.0 121.101547 40584.0 123.116638 13578.0 125.132881 21191.0 129.070236 4833.0 131.085861 32905.0 133.101105 49969.0 135.116745 30742.0 136.088409 4533.0 137.095627 3098.0 137.133026 5554.0 143.085114 11558.0 144.094177 3499.0 145.101074 45646.0 147.11676 40976.0 149.132584 18804.0 151.112061 3235.0 153.690125 2855.0 156.093704 3188.0 157.101089 14393.0 159.116867 51567.0 161.13237 28287.0 163.148331 4858.0 169.099869 3172.0 171.116745 17457.0 173.132477 19361.0 175.147995 14598.0 183.11644 4037.0 185.132828 16174.0 187.148254 21508.0 189.16449 15679.0 191.178406 2874.0 199.148331 17427.0 201.163788 16379.0 203.179398 3096.0 213.163406 14760.0 215.179688 6171.0 225.163803 3817.0 227.180099 3294.0 253.195435 9713.0 255.210007 5913.0 257.225586 4462.0 259.240265 4116.0 271.207642 4776.0 271.24176 19149.0 273.220215 3949.0 283.240906 4766.0 285.258972 10183.0 295.242249 11396.0 309.257446 11385.0 313.251556 5937.0 327.268463 11482.0 346.93634 3153.0 379.336334 55993.0 397.347015 165601.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125984 PEPMASS=321.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(4S,5S,1R)-4-[4-(3-hydroxyphenyl)-5-thioxo(1,2,3,4-tetraazolinyl)]-7,8-dioxabi cyclo[3.2.1]octan-2-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(n2nnn(-c3cccc(O)c3)c2=S)C2COC1O2 INCHI=InChI=1S/C13H12N4O4S/c18-8-3-1-2-7(4-8)16-13(22)17(15-14-16)9-5-10(19)12-20-6-11(9)21-12/h1-4,9,11-12,18H,5-6H2/t9-,11+,12+/m0/s1 INCHIAUX=QDNHPNDNFFYSOS-MVWJERBFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125984 SCANS=23548 53.03907 2283.0 55.01828 5713.0 65.039017 3470.0 69.033836 2384.0 71.049408 3430.0 80.049637 20807.0 81.033791 10615.0 81.057487 4117.0 82.400726 2395.0 97.028442 217833.0 108.044327 15827.0 109.052193 81469.0 111.043968 14626.0 121.039368 9864.0 127.039131 3164.0 134.047379 75297.0 134.058868 3968.0 139.032455 23951.0 152.016235 47738.0 167.027023 68372.0 195.03334 370938.0 228.972351 2372.0 321.064606 205727.0 321.130798 12744.0 321.167542 14453.0 329.596649 3582.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125985 PEPMASS=319.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(4S,5S,1R)-4-[4-(3-hydroxyphenyl)-5-thioxo(1,2,3,4-tetraazolinyl)]-7,8-dioxabi cyclo[3.2.1]octan-2-one CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1CC(n2nnn(-c3cccc(O)c3)c2=S)C2COC1O2 INCHI=InChI=1S/C13H12N4O4S/c18-8-3-1-2-7(4-8)16-13(22)17(15-14-16)9-5-10(19)12-20-6-11(9)21-12/h1-4,9,11-12,18H,5-6H2/t9-,11+,12+/m0/s1 INCHIAUX=QDNHPNDNFFYSOS-MVWJERBFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125985 SCANS=23549 57.975201 171715.0 59.780819 2222.0 61.701859 2088.0 64.740013 2198.0 67.996681 2117.0 86.988457 10476.0 89.333847 2468.0 92.99559 3586.0 96.045303 4798.0 104.037979 12597.0 104.306168 2401.0 108.990189 2602.0 110.00695 40185.0 112.985077 2730.0 123.742752 2187.0 132.032608 52634.0 138.001602 58802.0 150.001541 186046.0 157.997131 3352.0 164.004959 18197.0 165.012405 100541.0 193.01886 26955.0 230.98584 10188.0 232.984772 2874.0 261.430573 2408.0 318.982391 51013.0 319.049561 92241.0 319.089661 4763.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125986 PEPMASS=483.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[1,2,14,18,18-pentamethyl-8-(1-methylvinyl)-17-oxopentacyclo[11.8.0.0<2,10>.0< 5,9>.0<14,19>]henicos-5-yl]methyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(C)=O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C32H50O3/c1-20(2)22-11-16-32(19-35-21(3)33)18-17-30(7)23(27(22)32)9-10-25-29(6)14-13-26(34)28(4,5)24(29)12-15-31(25,30)8/h22-25,27H,1,9-19H2,2-8H3 INCHIAUX=KONAXQKGWYDUTG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125986 SCANS=23550 53.039028 2752.0 55.054859 15505.0 55.59164 2568.0 57.070278 4407.0 58.71207 2672.0 67.054733 29240.0 69.070236 23107.0 75.568741 2383.0 78.201187 2560.0 79.054527 15629.0 81.07019 67956.0 81.308998 2465.0 83.085739 11978.0 91.054588 25145.0 93.070107 41093.0 95.085648 97873.0 97.101028 2490.0 104.28215 3047.0 105.069809 36383.0 107.085533 63785.0 109.101227 58647.0 113.096153 4590.0 118.656036 2882.0 119.085449 37424.0 121.101151 60636.0 123.117073 12276.0 127.111847 13059.0 131.08551 19217.0 133.101334 43730.0 135.116669 23061.0 137.132401 5972.0 140.489609 2243.0 143.085815 5149.0 144.949646 2669.0 145.101257 29315.0 147.11702 15860.0 149.13237 18759.0 157.102509 3566.0 159.116913 17090.0 161.133087 11152.0 163.147614 4343.0 171.116074 5877.0 173.133301 5180.0 175.148819 6258.0 177.163925 92735.0 183.844818 2908.0 185.132401 10253.0 187.14827 11005.0 189.163651 21919.0 191.179428 4099.0 199.147934 5067.0 201.163971 13850.0 203.178879 13830.0 210.777374 2947.0 213.162323 2986.0 215.179749 10808.0 227.179794 12607.0 229.195221 5694.0 283.240784 3664.0 287.199249 4774.0 295.242035 4450.0 297.673798 3161.0 335.27124 3286.0 405.35141 27392.0 423.360474 20716.0 465.371979 27090.0 483.376373 16537.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125987 PEPMASS=369.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3-[(3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-oxopropyl)amino]phenyl}-N,N-diethy lcarboxamide CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cccc(NCCC(=O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C21H24N2O4/c1-3-23(4-2)21(25)16-6-5-7-17(12-16)22-11-10-18(24)15-8-9-19-20(13-15)27-14-26-19/h5-9,12-13,22H,3-4,10-11,14H2,1-2H3 INCHIAUX=VNBUDGXHADQNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125987 SCANS=23551 52.830521 2132.0 53.0392 2893.0 58.541389 2041.0 70.065849 2517.0 77.038887 2907.0 87.864433 2564.0 92.049622 3039.0 104.049507 17926.0 104.275589 2745.0 105.033371 15932.0 120.044212 45773.0 130.064972 6137.0 132.044388 509638.0 150.054855 126982.0 155.069809 3464.0 160.914154 2622.0 163.075043 5055.0 165.054611 83725.0 177.102448 9983.0 189.102127 298897.0 268.132324 11449.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125988 PEPMASS=391.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{3-[(3-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-3-oxopropyl)amino]phenyl}-N,N-diethy lcarboxamide CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCN(CC)C(=O)c1cccc(NCCC(=O)c2ccc3c(c2)OCO3)c1 INCHI=InChI=1S/C21H24N2O4/c1-3-23(4-2)21(25)16-6-5-7-17(12-16)22-11-10-18(24)15-8-9-19-20(13-15)27-14-26-19/h5-9,12-13,22H,3-4,10-11,14H2,1-2H3 INCHIAUX=VNBUDGXHADQNRB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125988 SCANS=23552 52.74165 2123.0 63.803249 2367.0 69.65361 2549.0 70.177544 2435.0 75.766983 2694.0 84.960327 2919.0 93.835297 2153.0 136.201828 2697.0 146.29689 2199.0 149.023529 15323.0 154.694275 2380.0 157.962601 2868.0 159.603943 2607.0 185.541626 2773.0 211.08519 3740.0 353.683502 3041.0 368.938477 2526.0 391.162109 252478.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125989 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxyphenylacetic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125989 SCANS=23553 63.002899 3983.0 66.750977 2403.0 71.051933 1957.0 79.055183 3026.0 82.405182 2089.0 93.034477 21741.0 94.924438 2174.0 95.050323 14720.0 100.460091 2424.0 104.295807 2587.0 106.042503 11056.0 106.993134 11007.0 107.050232 344053.0 108.021568 14596.0 116.236458 2006.0 118.76104 2288.0 121.029541 7476.0 123.044807 27693.0 136.224289 2446.0 138.0327 2115.0 151.039886 80891.0 162.30899 2136.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125990 PEPMASS=382.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2R)-2-{[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methyl]amino}-3-methylpentanoic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O INCHI=InChI=1S/C22H23NO5/c1-3-13(2)20(22(26)27)23-12-17-18(24)10-9-15-16(11-19(25)28-21(15)17)14-7-5-4-6-8-14/h4-11,13,20,23-24H,3,12H2,1-2H3,(H,26,27)/t13-,20+/m0/s1 INCHIAUX=DWLSLOKNTKMQTC-RNODOKPDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125990 SCANS=23554 55.018261 4682.0 63.751789 2281.0 73.234039 2193.0 73.290413 2539.0 81.835007 2129.0 83.840446 2340.0 84.723068 2521.0 86.096657 392697.0 92.374931 3466.0 104.281372 3291.0 105.033051 3012.0 118.645714 3089.0 127.461121 2455.0 132.101944 324910.0 135.341721 2442.0 136.210022 2548.0 141.069519 8971.0 152.062057 20430.0 152.947311 2722.0 165.069321 16195.0 166.077652 3421.0 167.085815 38333.0 169.065201 25822.0 177.069458 12147.0 181.064865 3241.0 195.080414 43323.0 197.059555 74393.0 205.064026 4327.0 223.052505 4396.0 223.075241 83612.0 251.070023 292003.0 252.411301 2709.0 336.159241 25416.0 382.165497 31956.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125991 PEPMASS=299.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HEMATEIN CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O INCHI=InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,17,19-21H,5-6H2 INCHIAUX=HLUCICHZHWJHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125991 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125991 SCANS=23555 55.293159 2339.0 64.73912 1972.0 66.741707 2181.0 69.419724 2061.0 75.182632 2210.0 92.378326 3586.0 104.287048 2231.0 106.051537 2260.0 124.016647 3529.0 125.024689 19492.0 138.984818 2152.0 145.029816 7754.0 149.487946 2468.0 161.025497 4639.0 173.024857 4408.0 174.032745 24055.0 175.040604 21293.0 183.045975 2958.0 184.95018 2906.0 197.061462 8549.0 199.040283 10018.0 200.047714 2525.0 201.054886 2653.0 209.061508 3684.0 211.040573 12111.0 212.04744 2457.0 213.055191 3053.0 214.063004 2768.0 215.071091 18413.0 225.056259 17770.0 227.035324 9705.0 227.072372 3728.0 228.043488 4404.0 235.040344 4691.0 236.049164 2873.0 237.056076 14214.0 240.04335 2989.0 243.068314 2793.0 253.051453 23291.0 254.056076 2613.0 255.030563 2957.0 256.037384 3365.0 271.06134 3317.0 280.038208 3014.0 281.046631 21335.0 283.025024 3995.0 299.056396 310205.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125992 PEPMASS=219.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(2E)-3-(3-oxo(2H,4H-benzo[3,4-e]1,4-oxazin-6-yl))prop-2-enoic acid CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1ccc2c(c1)N=C(O)CO2 INCHI=InChI=1S/C11H9NO4/c13-10-6-16-9-3-1-7(2-4-11(14)15)5-8(9)12-10/h1-5H,6H2,(H,12,13)(H,14,15)/b4-2+ INCHIAUX=ONYVPMSGIUUCOL-DUXPYHPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125992 SCANS=23556 73.96032 2018.0 87.855309 2181.0 101.778969 2087.0 104.552139 2217.0 111.138817 2162.0 118.689194 1941.0 128.568985 2167.0 133.749588 1853.0 190.89418 2118.0 207.025925 2172.0 212.126541 3745.0 219.136871 2072.0 256.467896 2028.0 268.991058 2083.0 418.178711 2588.0 423.452789 2092.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125993 PEPMASS=109.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pyrocatechol CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ccccc1O INCHI=InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H INCHIAUX=YCIMNLLNPGFGHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125993 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125993 SCANS=23557 65.038971 2676.0 73.94841 2621.0 75.070953 1918.0 81.034317 14813.0 91.018738 16351.0 99.21312 1986.0 104.280243 2071.0 108.021767 95075.0 109.02961 588237.0 109.935593 1814.0 119.689598 2054.0 124.829697 2125.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125994 PEPMASS=235.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Brassinin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSC(S)=NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H12N2S2/c1-15-11(14)13-7-8-6-12-10-5-3-2-4-9(8)10/h2-6,12H,7H2,1H3,(H,13,14) INCHIAUX=QYKQWFZDEDFELK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125994 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125994 SCANS=23558 51.679031 1773.0 51.714211 2135.0 57.975208 213351.0 59.971149 4522.0 60.319889 1823.0 65.977127 2054.0 82.413857 2422.0 92.394417 2455.0 103.994598 2054.0 104.305779 2267.0 113.21093 2236.0 118.67765 2668.0 138.929642 3730.0 209.124451 9152.0 213.029404 2028.0 214.290405 1928.0 216.921631 4041.0 220.670502 2197.0 234.872467 2625.0 234.933365 2636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125995 PEPMASS=457.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-Benzyloxy-2',3,4',6'-tetramethoxychalcone CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(OC)c(C(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1 INCHI=InChI=1S/C26H26O6/c1-28-20-15-24(30-3)26(25(16-20)31-4)21(27)12-10-18-11-13-22(23(14-18)29-2)32-17-19-8-6-5-7-9-19/h5-16H,17H2,1-4H3/b12-10+ INCHIAUX=GMVRRASQHIYZQN-ZRDIBKRKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125995 SCANS=23559 50.295601 2536.0 52.792488 2513.0 82.38588 2472.0 88.841843 2223.0 101.494209 2509.0 104.271027 2678.0 152.099747 2864.0 195.064621 2803.0 215.197403 3306.0 337.107544 4046.0 365.098267 17356.0 366.107025 116161.0 457.16156 289960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125996 PEPMASS=272.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-Methyl-3-nitro-2,3,3a,4,5,6-hexahydro-1H-pyrazino[3,2,1-jk]carbazole CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc2c(c1)c1c3n2CCN([N+](=O)[O-])C3CCC1 INCHI=InChI=1S/C15H17N3O2/c1-10-5-6-13-12(9-10)11-3-2-4-14-15(11)16(13)7-8-17(14)18(19)20/h5-6,9,14H,2-4,7-8H2,1H3 INCHIAUX=HAXQMOWZBABKNS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125996 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125996 SCANS=23560 66.743309 1964.0 68.049637 3141.0 79.871986 1894.0 92.37999 2624.0 98.844452 2525.0 111.154541 2806.0 142.847427 2083.0 154.085785 2279.0 158.096725 3269.0 160.075577 3608.0 182.098312 2668.0 184.111542 3912.0 186.09169 22253.0 198.091644 2197.0 198.127655 34682.0 199.086823 10143.0 199.12323 3139.0 213.101959 3472.0 213.138443 44906.0 214.110825 17867.0 214.14592 71509.0 225.138321 61560.0 226.123123 4460.0 241.132736 43762.0 242.140778 87159.0 272.140106 9778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125997 PEPMASS=463.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="7-(2-hydroxy-2-phenylacetylamino)-3-[(1-methyl(1,2,3,4-tetraazol-5-ylthio))met hyl]-6-oxo-2H,7H,7aH-azetidino[2,1-b]1,3-thiazine-4-carboxylic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(N=C(O)C(O)c3ccccc3)C2SC1 INCHI=InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29) INCHIAUX=OLVCFLKTBJRLHI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125997 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125997 SCANS=23561 55.549461 2648.0 66.750473 3512.0 73.011131 4608.0 78.169617 2346.0 78.542007 2560.0 79.054497 13016.0 80.04998 4352.0 84.959686 3399.0 85.010887 10875.0 86.006126 15030.0 91.054314 73536.0 92.385674 2812.0 95.060547 4649.0 100.02169 16802.0 101.005478 6326.0 104.295723 3760.0 106.065468 3075.0 107.049477 10546.0 112.021858 16122.0 113.034492 3960.0 118.065033 98384.0 118.666519 3046.0 119.049019 23330.0 124.021812 13852.0 128.015976 2941.0 129.000504 14732.0 130.065308 3165.0 135.253983 2787.0 139.032761 15771.0 140.017029 2966.0 141.048035 3620.0 146.05986 44889.0 151.050461 3272.0 153.06633 11325.0 156.011185 28945.0 157.075867 3631.0 158.060638 3884.0 167.026962 4910.0 168.011581 5728.0 174.054932 138217.0 185.037994 3928.0 192.065292 202225.0 201.064728 2619.0 213.032974 8986.0 254.033691 4309.0 319.073395 10972.0 329.057434 11064.0 347.068451 10006.0 405.410858 2876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125998 PEPMASS=121.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=benzoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1 INCHI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) INCHIAUX=WPYMKLBDIGXBTP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125998 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125998 SCANS=23562 53.661869 1838.0 54.726631 1688.0 61.92094 1941.0 73.818497 1975.0 92.375183 2588.0 93.034317 4721.0 104.733078 1730.0 118.351562 2098.0 119.423141 1837.0 121.029488 44248.0 126.586212 1821.0 136.204376 2224.0 END IONS BEGIN IONS TITLE=CCMSLIB00010125999 PEPMASS=1181.5 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=chromomycin a3 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(C)=O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1 INCHI=InChI=1S/C57H82O26/c1-21-34(79-40-19-37(53(26(6)75-40)77-28(8)59)82-38-16-33(61)52(70-11)25(5)74-38)15-31-13-30-14-32(54(71-12)51(68)46(63)22(2)58)55(50(67)44(30)49(66)43(31)45(21)62)83-41-18-35(47(64)24(4)73-41)80-39-17-36(48(65)23(3)72-39)81-42-20-57(10,69)56(27(7)76-42)78-29(9)60/h13,15,22-27,32-33,35-42,46-48,52-56,58,61-66,69H,14,16-20H2,1-12H3/t22-,23?,24?,25?,26?,27?,32+,33?,35?,36?,37?,38?,39?,40?,41?,42?,46+,47?,48?,52?,53?,54+,55+,56?,57?/m1/s1 INCHIAUX=ZYVSOIYQKUDENJ-MNGCYDFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010125999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010125999 SCANS=23563 129.517761 6589.0 136.214096 7655.0 137.846771 7739.0 185.060715 10324.0 192.028275 6829.0 197.060272 6285.0 212.046997 8343.0 213.053848 12528.0 214.064072 9935.0 225.054962 63291.0 226.027588 9006.0 227.071915 8295.0 239.071014 28654.0 240.042526 58102.0 241.050552 798714.0 242.058456 80045.0 243.068146 22676.0 251.069229 6841.0 252.085159 7016.0 253.050568 72829.0 254.058182 62670.0 255.03746 6153.0 255.065308 46253.0 267.06546 63175.0 268.072266 12413.0 269.045532 1581323.0 270.053558 155993.0 271.060791 128725.0 282.053833 23572.0 283.060913 61720.0 284.068024 8173.0 285.07782 6696.0 294.052094 9672.0 295.06134 49043.0 300.061798 9252.0 313.071045 8174.0 324.064545 31058.0 341.065674 67263.0 412.634003 6499.0 557.209595 7543.0 586.20343 35691.0 587.209778 32046.0 592.730957 7517.0 734.278931 23067.0 1033.429077 1879911.0 1105.447021 36415.0 1137.471924 115336.0 1181.502075 476598.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126000 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4'-Dimethoxy-2'-hydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C=CC(=O)c2ccc(OC)cc2O)c1 INCHI=InChI=1S/C17H16O4/c1-20-13-5-3-4-12(10-13)6-9-16(18)15-8-7-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b9-6+ INCHIAUX=IXNMOBIPLWIWDF-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126000 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126000 SCANS=23564 51.459671 2055.0 51.90247 2033.0 57.07021 4137.0 60.08112 4672.0 66.645027 2017.0 72.215477 2253.0 78.462128 2056.0 79.054573 3107.0 82.143188 2710.0 84.959801 3162.0 90.311249 2123.0 95.049118 16586.0 103.053993 9399.0 104.260963 2550.0 105.069717 4350.0 109.064407 4173.0 111.184868 2775.0 116.048988 10111.0 117.052567 8860.0 118.041458 32097.0 121.028419 5239.0 121.064346 5218.0 123.043678 2857.0 133.064743 68282.0 137.24649 2439.0 149.059265 2844.0 151.039001 116958.0 161.059723 146487.0 169.048935 11137.0 172.038864 11464.0 173.042709 21510.0 177.05397 10858.0 224.083649 4513.0 227.069443 2341.0 240.231812 9948.0 245.317062 2451.0 267.100098 3192.0 270.088257 3066.0 285.055511 15912.0 285.111237 136592.0 285.29068 10269.0 285.333466 21087.0 295.973083 2135.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126001 PEPMASS=285.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4'-Dimethoxy-2'-hydroxychalcone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cccc(C=CC(=O)c2ccc(OC)cc2O)c1 INCHI=InChI=1S/C17H16O4/c1-20-13-5-3-4-12(10-13)6-9-16(18)15-8-7-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b9-6+ INCHIAUX=IXNMOBIPLWIWDF-RMKNXTFCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126001 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126001 SCANS=23565 52.507099 2071.0 54.07658 2720.0 60.081039 3828.0 66.046768 2582.0 66.729103 2582.0 73.939377 3322.0 79.054558 4368.0 84.959686 4381.0 92.358994 2176.0 95.043343 2429.0 95.049278 28002.0 103.054199 12032.0 105.069633 9832.0 109.064209 5240.0 114.029869 2121.0 116.049858 16908.0 117.052452 15246.0 118.04126 40656.0 121.064468 10487.0 123.04406 3674.0 132.331268 2398.0 133.064758 101917.0 149.345612 2146.0 151.03891 162467.0 161.059662 214451.0 165.07016 3221.0 169.049271 15579.0 172.039185 12371.0 173.042847 19664.0 177.054199 14737.0 180.413574 2683.0 208.910324 2095.0 213.776245 2593.0 224.082306 4936.0 227.066772 2926.0 239.105026 10183.0 240.232071 11004.0 267.100616 9853.0 285.051117 19045.0 285.111389 167165.0 285.290436 11846.0 285.333801 22576.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126002 PEPMASS=410.978 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-bromo-3-(2-chlorophenyl)-4-phenylchromen-2-one CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1oc2ccc(Br)cc2c(-c2ccccc2)c1-c1ccccc1Cl INCHI=InChI=1S/C21H12BrClO2/c22-14-10-11-18-16(12-14)19(13-6-2-1-3-7-13)20(21(24)25-18)15-8-4-5-9-17(15)23/h1-12H INCHIAUX=RGQSGEZANTVSFD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126002 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126002 SCANS=23566 66.072151 2577.0 93.506577 2468.0 140.241501 2617.0 172.287094 2359.0 177.186447 2852.0 201.980377 2677.0 224.498886 3146.0 239.08519 4107.0 241.100769 194948.0 252.093002 140407.0 253.100739 107716.0 268.087891 75815.0 269.095917 41798.0 275.062805 2992.0 287.062286 14986.0 288.068359 5922.0 289.040924 9973.0 297.090149 73029.0 303.057007 5191.0 304.064301 125128.0 315.056122 5660.0 328.075378 3210.0 331.050995 29318.0 332.019165 3192.0 332.989136 2752.0 347.006012 4427.0 348.013794 35963.0 375.000031 35633.0 410.977264 569020.0 587.08429 2655.0 624.56897 2947.0 729.518555 3029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126003 PEPMASS=483.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="methylthio(3,4,5-trimethoxyphenyl)methanimine, iodide CollisionEnergy:205060" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=N)SC)cc(OC)c1OC INCHI=InChI=1S/C11H15NO3S/c1-13-8-5-7(11(12)16-4)6-9(14-2)10(8)15-3/h5-6,12H,1-4H3 INCHIAUX=QJJYSDBEXWAIPR-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126003 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126003 SCANS=23567 50.471821 3058.0 51.598511 2222.0 55.58609 2792.0 61.47504 2353.0 66.749527 2546.0 77.40638 2707.0 80.730972 2355.0 117.487534 2472.0 136.227173 3080.0 146.917831 2401.0 392.124664 26629.0 412.745728 2905.0 483.168945 164688.0 501.166138 3539.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126004 PEPMASS=697.197 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="{6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yloxy ]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl)o xy)-2H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C31H36O18/c1-10-19(35)22(38)25(41)30(45-10)49-29-23(39)20(36)17(9-44-11(2)32)47-31(29)46-16-8-14(34)18-21(37)24(40)26(48-28(18)27(16)43-4)12-5-6-13(33)15(7-12)42-3/h5-8,10,17,19-20,22-23,25,29-31,33-36,38-41H,9H2,1-4H3 INCHIAUX=JGGRFKDDIGORCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126004 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126004 SCANS=23568 53.03915 4708.0 55.054569 4537.0 57.033951 21045.0 61.029079 4647.0 61.770821 2750.0 64.285797 3098.0 66.738998 3996.0 69.03373 30235.0 71.013107 4823.0 71.049492 127420.0 73.028664 13151.0 75.044121 4834.0 81.033737 32575.0 83.049187 24267.0 85.02858 193485.0 86.689049 3550.0 92.366432 3573.0 97.028427 14504.0 99.044037 7256.0 103.039062 24173.0 109.027992 33089.0 111.044037 22018.0 123.04464 4220.0 127.038689 53686.0 129.054321 54483.0 137.05925 5004.0 145.049683 5899.0 146.035156 4165.0 147.043488 7477.0 147.065094 5629.0 151.03862 25239.0 165.055023 3956.0 168.005859 3501.0 169.014404 24044.0 169.048355 23779.0 171.064835 5189.0 174.682297 3290.0 183.028885 11682.0 186.016418 3796.0 187.059982 38223.0 205.070541 22195.0 216.040665 4874.0 237.075562 15755.0 244.035812 19091.0 245.043472 7850.0 255.085938 5432.0 261.039703 27024.0 266.950836 3994.0 272.031372 45262.0 273.038055 32019.0 286.046478 5676.0 287.054718 23929.0 289.033936 75001.0 300.02536 67890.0 301.033508 192779.0 303.049377 13339.0 315.04953 56530.0 316.056976 5851.0 317.027649 33685.0 331.044495 16273.0 332.051788 578910.0 347.075378 768016.0 401.02829 3609.0 492.816376 4029.0 551.137451 28518.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126005 PEPMASS=741.188 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yloxy ]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl)o xy)-2H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C31H36O18/c1-10-19(35)22(38)25(41)30(45-10)49-29-23(39)20(36)17(9-44-11(2)32)47-31(29)46-16-8-14(34)18-21(37)24(40)26(48-28(18)27(16)43-4)12-5-6-13(33)15(7-12)42-3/h5-8,10,17,19-20,22-23,25,29-31,33-36,38-41H,9H2,1-4H3 INCHIAUX=JGGRFKDDIGORCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126005 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126005 SCANS=23569 60.18951 3264.0 61.194408 2952.0 65.002869 4684.0 66.140381 2953.0 92.387627 3457.0 95.627777 2636.0 95.751633 2867.0 122.726593 3009.0 136.988297 4962.0 164.983032 16054.0 165.201508 2989.0 165.991287 14605.0 170.94133 2806.0 183.731171 3242.0 190.735626 3417.0 206.271622 3102.0 286.012817 4495.0 314.007385 14173.0 315.013733 11815.0 329.028992 31772.0 330.040497 26500.0 345.062805 28107.0 614.698547 3293.0 695.183411 62845.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126006 PEPMASS=695.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="{6-[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4-oxochromen-7-yloxy ]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2-yl)o xy)-2H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(-c2oc3c(OC)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O INCHI=InChI=1S/C31H36O18/c1-10-19(35)22(38)25(41)30(45-10)49-29-23(39)20(36)17(9-44-11(2)32)47-31(29)46-16-8-14(34)18-21(37)24(40)26(48-28(18)27(16)43-4)12-5-6-13(33)15(7-12)42-3/h5-8,10,17,19-20,22-23,25,29-31,33-36,38-41H,9H2,1-4H3 INCHIAUX=JGGRFKDDIGORCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126006 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126006 SCANS=23570 50.640739 2757.0 63.869171 3281.0 65.00293 38630.0 77.943169 2831.0 92.997803 3913.0 93.503197 3158.0 96.993317 6109.0 104.297546 3342.0 108.993446 4512.0 109.993027 3338.0 110.000748 26542.0 136.987625 52921.0 137.024338 4588.0 137.995636 12517.0 139.002808 3978.0 141.990555 5162.0 148.016571 6371.0 149.023911 4782.0 149.995224 4838.0 153.056229 6484.0 163.040222 20548.0 164.982681 101019.0 165.990402 91409.0 177.991119 6561.0 181.014801 11980.0 187.039352 3681.0 198.033081 4041.0 199.039703 5134.0 202.02803 3393.0 205.985062 7562.0 209.85733 6125.0 214.026535 7181.0 216.798447 3072.0 220.662094 3312.0 226.025909 3863.0 230.022446 13927.0 231.029617 3414.0 242.021881 33638.0 243.030594 12459.0 245.045364 3847.0 257.044464 13927.0 258.017609 26628.0 259.024567 14970.0 270.017853 18953.0 271.02597 13647.0 273.039124 5842.0 274.047058 4552.0 278.042084 5012.0 285.040009 5223.0 286.011505 62421.0 287.018616 11455.0 301.036316 36253.0 302.041534 12996.0 314.007355 59366.0 315.014709 43591.0 329.030029 127901.0 330.03775 123183.0 344.05368 39865.0 345.061249 331544.0 533.134399 11642.0 653.179321 4048.0 680.159302 6167.0 695.18335 179157.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126007 PEPMASS=425.166 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-[(1E)-4-(4-methylthiophenoxy)-2-azabut-1-enyl]-2-{8-[(1E)-4-(4-methylthiophe noxy)-2-azabut-1-enyl]-1,6,7-trihydroxy-3-methyl-5-(methylethyl)(2-naphthyl)}- 3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSc1ccc(OCCN=Cc2c(O)c(O)c(C(C)C)c3cc(C)c(-c4c(C)cc5c(C(C)C)c(O)c(O)c(C=NCCOc6ccc(SC)cc6)c5c4O)c(O)c23)cc1 INCHI=InChI=1S/C48H52N2O8S2/c1-25(2)37-33-21-27(5)39(45(53)41(33)35(43(51)47(37)55)23-49-17-19-57-29-9-13-31(59-7)14-10-29)40-28(6)22-34-38(26(3)4)48(56)44(52)36(42(34)46(40)54)24-50-18-20-58-30-11-15-32(60-8)16-12-30/h9-16,21-26,51-56H,17-20H2,1-8H3/b49-23+,50-24+ INCHIAUX=FNRXZGVVUSMSDT-BPXPPRBQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126007 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126007 SCANS=23571 73.359016 2379.0 91.05439 17485.0 92.380363 3129.0 94.834084 2510.0 107.858994 2530.0 119.049187 4438.0 120.057114 28517.0 123.025871 2825.0 124.033684 2765.0 125.005539 39309.0 125.015953 4326.0 136.215347 2569.0 137.059387 4463.0 139.020996 21173.0 139.057312 4150.0 140.028961 209672.0 141.032104 3216.0 152.028915 18948.0 167.052383 21091.0 184.078903 30208.0 185.41243 3672.0 203.077469 3040.0 214.062088 13336.0 227.070007 22689.0 242.092102 5005.0 242.590073 4141.0 243.101486 4325.0 261.125336 2553.0 333.629486 21605.0 404.140747 63954.0 404.643005 13545.0 425.164734 537680.0 425.212036 25307.0 425.666077 110241.0 426.114105 2694.0 439.157013 3234.0 441.13324 12405.0 453.131714 4348.0 465.173309 3783.0 467.147888 16077.0 468.158722 14785.0 483.179474 23587.0 510.229767 3139.0 624.19928 3305.0 656.266968 4058.0 666.253357 28310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126008 PEPMASS=281.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-amino-2,4-dioxo-5-phenyl-1,3-dihydro-5H-pyrano[2,3-d]pyrimidine-6-carbonitri le CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N#CC1=C(N)Oc2nc(O)nc(O)c2C1c1ccccc1 INCHI=InChI=1S/C14H10N4O3/c15-6-8-9(7-4-2-1-3-5-7)10-12(19)17-14(20)18-13(10)21-11(8)16/h1-5,9H,16H2,(H2,17,18,19,20) INCHIAUX=AWRKKZHOOOURIQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126008 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126008 SCANS=23572 54.449589 2063.0 58.836391 2236.0 65.014153 344223.0 76.276947 1941.0 86.601372 2176.0 115.920853 11541.0 135.106964 2232.0 136.221146 2021.0 144.923813 2357.0 146.345123 3083.0 172.041336 14376.0 215.046494 138101.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126009 PEPMASS=1108.37 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=COUMERMYCIN CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(O)c(N=C(O)c4c[nH]c(C(O)=Nc5c(O)c6ccc(OC7OC(C)(C)C(OC)C(OC(=O)c8ccc(C)[nH]8)C7O)c(C)c6oc5=O)c4C)c(=O)oc3c2C)OC1(C)C INCHI=InChI=1S/C55H59N5O20/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30/h12-20,38-39,42-45,52-53,56-58,61-64H,1-11H3,(H,59,65)(H,60,66)/t38-,39+,42+,43-,44-,45+,52?,53?/m0/s1 INCHIAUX=WTIJXIZOODAMJT-ALIUUSDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126009 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126009 SCANS=23573 160.04071 26690.0 161.023895 13747.0 162.055786 70905.0 163.051651 11008.0 164.035416 6884.0 167.035034 108456.0 176.035721 64330.0 177.018768 7531.0 178.051086 110168.0 189.030579 10813.0 190.027252 143183.0 199.637589 5785.0 204.030075 238014.0 205.038025 699198.0 206.045883 2246243.0 231.016876 54066.0 231.603683 6220.0 232.025146 40497.0 238.058121 6344.0 241.945267 5296.0 246.051407 47704.0 266.991119 7975.0 295.074402 19329.0 296.068665 7113.0 303.546051 6459.0 309.050964 6354.0 311.065521 6806.0 320.069031 7579.0 321.05249 9344.0 339.063019 25609.0 380.137573 49483.0 396.084564 26508.0 406.115814 6584.0 446.099304 23348.0 484.11731 6002.0 487.174408 99691.0 513.153076 50582.0 594.211975 9593.0 620.18811 102469.0 677.213379 29889.0 783.25238 9435.0 827.245422 43489.0 1001.32782 68543.0 1064.380859 81271.0 1090.356323 41432.0 1108.368408 3181620.0 1109.365479 68266.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126010 PEPMASS=411.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(2Z)-3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl 4-methylbenzoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc(Cl)cc3Cl)cc2)cc1 INCHI=InChI=1S/C23H16Cl2O3/c1-15-2-4-18(5-3-15)23(27)28-20-11-7-17(8-12-20)22(26)13-9-16-6-10-19(24)14-21(16)25/h2-14H,1H3/b13-9- INCHIAUX=ZFKAZDNJAITUFA-LCYFTJDESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126010 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126010 SCANS=23574 55.018349 5341.0 65.039078 48329.0 66.528458 2129.0 67.054611 21456.0 75.315331 2397.0 76.25753 2553.0 91.054413 160994.0 95.049294 5174.0 109.064774 38871.0 109.786484 2433.0 119.049263 1012647.0 122.996109 2591.0 126.666359 2461.0 411.055054 45557.0 411.255127 4316.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126011 PEPMASS=161.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2E)-2-methyl-3-phenylprop-2-enoic acid CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=Cc1ccccc1)C(=O)O INCHI=InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+ INCHIAUX=XNCRUNXWPDJHGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126011 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126011 SCANS=23575 64.188301 1798.0 70.785233 1896.0 86.492706 2152.0 92.371727 2542.0 104.98645 2660.0 116.928497 8231.0 117.070953 88751.0 132.981262 2767.0 133.066116 4071.0 136.200958 2111.0 160.84314 2247.0 160.892029 21513.0 161.035812 11242.0 161.06044 25946.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126012 PEPMASS=145.065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2E)-2-methyl-3-phenylprop-2-enoic acid CollisionEnergy:205060 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=Cc1ccccc1)C(=O)O INCHI=InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+ INCHIAUX=XNCRUNXWPDJHGV-BQYQJAHWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126012 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126012 SCANS=23576 60.986889 9377.0 62.92947 35464.0 74.801613 2467.0 78.997337 8001.0 82.384689 3135.0 86.628937 1950.0 91.054283 39997.0 97.007683 24163.0 99.003349 2565.0 100.993317 1895.0 103.955544 2725.0 104.008659 2817.0 104.270561 2223.0 115.054131 153138.0 117.069771 224778.0 120.597633 2092.0 121.966026 76509.0 122.019127 219439.0 124.838173 2443.0 144.9823 8691.0 145.035141 29765.0 145.064697 41418.0 192.63649 2117.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126013 PEPMASS=472.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(4-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methyl}piperazinyl)m ethyl]-7-methylchromen-2-one CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(-c2nc(CN3CCN(Cc4cc(=O)oc5cc(C)ccc45)CC3)c(C)o2)cc1OC INCHI=InChI=1S/C28H31N3O5/c1-18-5-7-22-21(15-27(32)36-25(22)13-18)16-30-9-11-31(12-10-30)17-23-19(2)35-28(29-23)20-6-8-24(33-3)26(14-20)34-4/h5-8,13-15H,9-12,16-17H2,1-4H3 INCHIAUX=LNZNVIZOYGIGPF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126013 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126013 SCANS=23577 69.070236 4932.0 70.569817 2819.0 71.584747 2713.0 73.954147 2230.0 78.44841 3161.0 84.081062 3174.0 85.530144 2720.0 86.956947 2566.0 98.096237 14454.0 107.979057 2702.0 112.07589 25363.0 130.065689 3427.0 157.970413 2725.0 158.059814 3878.0 158.096222 25002.0 159.100159 3120.0 169.076096 3819.0 186.054672 13010.0 215.722351 3032.0 216.032593 6053.0 234.042679 30214.0 248.022263 4706.0 252.053604 13411.0 257.127716 33820.0 258.1297 3950.0 269.127838 66412.0 270.132019 18181.0 299.106934 16569.0 300.110596 4495.0 315.101898 14413.0 316.512146 2878.0 317.115631 5879.0 331.096588 23246.0 345.112427 11310.0 349.108124 13839.0 363.122681 3017.0 451.200989 135742.0 451.702362 168716.0 452.202698 26132.0 460.204071 28399.0 460.706512 32806.0 461.210846 4628.0 471.712524 14345.0 472.220245 679597.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126014 PEPMASS=555.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="[17-hydroxy-1,2,14,18,18-pentamethyl-8-(1-methylvinyl)pentacyclo[11.8.0.0<2,10 >.0<5,9>.0<14,19>]henicos-5-yl]methyl (2E)-3-phenylprop-2-enoate CollisionEnergy:205060" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CCC2(COC(=O)C=Cc3ccccc3)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 INCHI=InChI=1S/C39H56O3/c1-26(2)28-17-22-39(25-42-33(41)16-13-27-11-9-8-10-12-27)24-23-37(6)29(34(28)39)14-15-31-36(5)20-19-32(40)35(3,4)30(36)18-21-38(31,37)7/h8-13,16,28-32,34,40H,1,14-15,17-25H2,2-7H3/b16-13+ INCHIAUX=LXCNPSDULNZQOW-DTQAZKPQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126014 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126014 SCANS=23578 51.901699 2725.0 53.03912 3734.0 53.656479 2582.0 55.054699 12531.0 57.07037 5955.0 59.707809 2889.0 62.982079 3789.0 63.3815 2891.0 64.977654 3776.0 67.054626 33772.0 67.91478 2796.0 69.070282 29100.0 73.952003 2768.0 76.803123 2650.0 79.054466 24973.0 81.064949 3999.0 81.070213 113938.0 81.075462 5082.0 83.085907 13298.0 91.05439 29797.0 93.069946 49769.0 95.08567 151764.0 97.100899 5884.0 103.054161 67297.0 103.263206 3205.0 104.284233 3177.0 105.069893 43001.0 107.078049 3779.0 107.085587 57702.0 109.101227 43604.0 111.117416 2717.0 117.069893 3837.0 119.085426 32243.0 121.101082 36812.0 123.116592 34814.0 129.06929 2819.0 129.988068 3174.0 131.049194 146722.0 131.085754 20965.0 132.911224 2861.0 133.101212 35542.0 135.116638 29211.0 136.207947 2814.0 137.132538 64957.0 143.08548 5242.0 145.101166 15748.0 147.116699 17931.0 149.131973 29462.0 157.10112 5589.0 159.116837 17257.0 161.132462 12114.0 163.14856 3392.0 171.116364 4428.0 173.132416 19616.0 175.147766 4798.0 177.163361 14940.0 179.178833 6037.0 185.13205 12962.0 187.14798 12943.0 189.16333 5650.0 199.147354 4667.0 201.163696 11426.0 203.179306 3931.0 213.162155 5291.0 215.178894 11504.0 227.179169 14934.0 229.195908 21918.0 255.209717 12719.0 257.22583 15941.0 269.226379 5500.0 271.242157 3142.0 283.240692 12364.0 297.25412 3773.0 407.366882 54205.0 555.422913 69297.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126015 PEPMASS=309.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-chloro-6-hydroxy-9-nitro-3,4,5,3a,9b-pentahydrocyclopenta[1,2-c]quinoline-4- carboxylic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12 INCHI=InChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19) INCHIAUX=WGUAPOVFDKLQGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126015 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126015 SCANS=23579 65.039207 17004.0 65.527931 2143.0 92.872948 2837.0 92.995827 9881.0 104.132507 2217.0 104.95401 9981.0 120.008781 5928.0 136.213562 2588.0 155.985779 10746.0 167.985397 4276.0 168.993835 39549.0 171.981567 20388.0 178.948318 3357.0 180.989777 3390.0 185.983887 80912.0 186.991852 248979.0 191.344574 2335.0 196.976181 15831.0 198.991821 656433.0 204.989456 11223.0 224.996872 4590.0 242.983734 55924.0 265.038666 15051.0 308.98056 26434.0 309.02829 272774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126016 PEPMASS=220.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2-[(2,4,6-trimethylphenyl)carbonylamino]acetic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C(O)=NCC(=O)O)c(C)c1 INCHI=InChI=1S/C12H15NO3/c1-7-4-8(2)11(9(3)5-7)12(16)13-6-10(14)15/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15) INCHIAUX=CXYAGLHFXXKLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126016 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126016 SCANS=23580 55.173061 2533.0 55.932751 2195.0 58.857071 2052.0 65.025993 2039.0 66.759247 2199.0 75.76432 1937.0 86.907494 2811.0 90.816933 2315.0 92.401604 2418.0 135.974167 2028.0 158.010468 2150.0 161.857086 3770.0 163.076462 2473.0 176.108093 33710.0 219.844955 21260.0 219.989899 22407.0 220.09787 149425.0 291.545776 2097.0 297.972443 2010.0 438.222565 2070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126017 PEPMASS=222.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-[(2,4,6-trimethylphenyl)carbonylamino]acetic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(C)c(C(O)=NCC(=O)O)c(C)c1 INCHI=InChI=1S/C12H15NO3/c1-7-4-8(2)11(9(3)5-7)12(16)13-6-10(14)15/h4-5H,6H2,1-3H3,(H,13,16)(H,14,15) INCHIAUX=CXYAGLHFXXKLBS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126017 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126017 SCANS=23581 53.27673 2319.0 57.883259 2213.0 67.054657 1809.0 79.054848 2166.0 82.668953 2333.0 87.420357 2169.0 91.054543 10673.0 91.866226 2061.0 117.069572 2863.0 119.085541 107570.0 134.072754 2291.0 137.096207 8525.0 147.080353 266351.0 153.981125 2346.0 157.989761 2656.0 160.884079 2388.0 173.365143 2678.0 198.978607 3008.0 203.721664 2519.0 212.639557 2160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126018 PEPMASS=222.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ethyl (2E)-3-(3-nitrophenyl)prop-2-enoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(=O)C=Cc1cccc([N+](=O)[O-])c1 INCHI=InChI=1S/C11H11NO4/c1-2-16-11(13)7-6-9-4-3-5-10(8-9)12(14)15/h3-8H,2H2,1H3/b7-6+ INCHIAUX=QZEPRSLOWNHADS-VOTSOKGWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126018 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126018 SCANS=23582 50.562489 2248.0 50.86887 1923.0 51.02346 2724.0 53.039242 2582.0 53.214771 2048.0 56.95549 2074.0 70.447418 2151.0 77.038681 19210.0 78.046562 2828.0 91.054207 3363.0 95.049118 2572.0 102.046181 24932.0 104.087578 2098.0 105.033539 21648.0 111.830353 2240.0 117.50972 2168.0 118.041161 95194.0 118.658188 2400.0 127.473717 2324.0 129.033127 42120.0 129.04248 2917.0 130.041245 60569.0 146.036026 31579.0 147.044067 42482.0 148.039322 30505.0 153.980835 3540.0 157.039871 13871.0 159.031525 3197.0 162.030472 8955.0 176.034058 247252.0 194.044708 101755.0 198.978195 2192.0 222.075348 9394.0 235.070175 4808.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126019 PEPMASS=359.164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-((2Z)-3-naphthylprop-2-enoyl)phenyl 2,2-dimethylpropanoate CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(C)C(=O)Oc1ccc(C(=O)C=Cc2cccc3ccccc23)cc1 INCHI=InChI=1S/C24H22O3/c1-24(2,3)23(26)27-20-14-11-19(12-15-20)22(25)16-13-18-9-6-8-17-7-4-5-10-21(17)18/h4-16H,1-3H3/b16-13- INCHIAUX=FIVCFHHFTUZUBZ-SSZFMOIBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126019 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126019 SCANS=23583 57.070431 156742.0 59.608372 2603.0 62.70966 2478.0 66.733299 2622.0 73.941788 2682.0 76.005692 2122.0 78.402443 2124.0 86.404556 2664.0 92.368141 3629.0 118.640984 2474.0 121.028557 71694.0 129.069641 3004.0 136.192871 2410.0 141.79599 2367.0 147.043976 31676.0 152.062607 2560.0 153.069916 51369.0 157.951752 3558.0 181.06485 137762.0 229.101349 4455.0 233.093399 3206.0 235.021637 2594.0 239.085892 4208.0 244.591278 2400.0 257.095764 54968.0 275.106354 105412.0 341.153046 28361.0 359.16394 197196.0 359.209015 6708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126020 PEPMASS=167.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(S)-(-)-Perillic acid CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(C)C1CC=C(C(=O)O)CC1 INCHI=InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1 INCHIAUX=CDSMSBUVCWHORP-MRVPVSSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126020 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126020 SCANS=23584 50.729389 2386.0 56.96526 53166.0 57.070381 4206.0 59.049629 4325.0 59.456009 2776.0 61.011089 14360.0 65.039124 3980.0 67.054588 73492.0 69.033997 3361.0 69.070259 6373.0 71.952209 90967.0 73.028732 21700.0 79.05455 75497.0 81.070137 106015.0 83.049316 20758.0 83.929909 3882.0 84.757942 2976.0 84.825691 2623.0 84.9599 5103571.0 87.044197 19954.0 88.952797 24537.0 91.054367 11025.0 93.033653 12519.0 93.069939 119595.0 95.0494 4158.0 95.085632 79145.0 97.007469 3181.0 97.064873 23356.0 99.003487 3472.0 102.948891 21689.0 102.970177 736072.0 105.069931 20992.0 107.049538 10570.0 107.085548 35200.0 111.043892 85243.0 111.051849 4914.0 118.943237 3494.0 120.980682 173354.0 121.101097 213422.0 123.11689 4314.0 125.059578 51949.0 125.964172 14844.0 125.98616 216513.0 131.085358 3587.0 133.728088 3150.0 138.992004 13954.0 139.111893 29649.0 140.974808 4143.0 141.016495 4939.0 141.743103 2645.0 142.96698 6706.0 143.966522 20916.0 143.996719 224175.0 149.095901 53610.0 157.010956 29127.0 162.007431 21735.0 163.028 3476.0 166.954956 3219.0 166.99765 2855.0 167.012314 23037.0 167.106552 152001.0 185.005661 10713.0 212.212738 3390.0 266.325897 2982.0 325.069489 3193.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126021 PEPMASS=385.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(3-nitrophenyl)methylene]-3-(3,4,5-trimethoxyphenyl)isoxazol-5-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2)cc(OC)c1OC INCHI=InChI=1S/C19H16N2O7/c1-25-15-9-12(10-16(26-2)18(15)27-3)17-14(19(22)28-20-17)8-11-5-4-6-13(7-11)21(23)24/h4-10H,1-3H3/b14-8- INCHIAUX=JOKWNBDSGXLXRU-ZSOIEALJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126021 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126021 SCANS=23585 53.039021 9795.0 59.394508 2213.0 61.598598 2177.0 67.054459 3069.0 79.054543 26991.0 80.363327 2278.0 81.033638 13271.0 81.069977 12743.0 82.402672 2833.0 92.379997 2778.0 95.049316 3048.0 96.056839 12855.0 109.064873 21461.0 111.080513 2537.0 113.023087 3762.0 113.059669 3585.0 120.930603 2196.0 122.03598 12292.0 124.051826 26135.0 128.046936 5105.0 137.023544 5278.0 139.075348 47000.0 141.018005 4045.0 151.038635 9287.0 152.04689 70061.0 156.041641 16720.0 157.97821 2684.0 161.034378 41307.0 184.037704 2826.0 184.285583 2555.0 195.065109 361123.0 217.02417 2657.0 314.227112 2847.0 341.906464 2877.0 365.256287 2592.0 385.10257 302132.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126022 PEPMASS=385.18 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-{(2E)-3-[4-(methylethyl)phenyl]prop-2-enoyl}phenyl 4-methylbenzoate CollisionEnergy:205060 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc(C(C)C)cc3)cc2)cc1 INCHI=InChI=1S/C26H24O3/c1-18(2)21-11-6-20(7-12-21)8-17-25(27)22-13-15-24(16-14-22)29-26(28)23-9-4-19(3)5-10-23/h4-18H,1-3H3/b17-8+ INCHIAUX=WNDPUZGRKXXECD-CAOOACKPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126022 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126022 SCANS=23586 65.039101 25466.0 67.05468 13946.0 67.058296 2235.0 68.393478 2368.0 73.944893 2573.0 82.389526 2314.0 91.05442 69218.0 92.368294 3608.0 104.022247 2702.0 107.274597 2173.0 109.065002 17010.0 113.420273 2269.0 118.643623 3638.0 119.049332 533662.0 130.475021 2479.0 132.697052 2789.0 138.48645 2649.0 146.245438 2436.0 260.330872 3173.0 385.179718 149452.0 385.29422 22699.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126023 PEPMASS=470.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1Z)-2-(4-chlorophenyl)-2-cyanovinyl]-2-methoxyphenyl 2H,3H-benzo[e]1,4-dio xane-2-carboxylate CollisionEnergy:205060" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)C1COc2ccccc2O1 INCHI=InChI=1S/C25H18ClNO5/c1-29-23-13-16(12-18(14-27)17-7-9-19(26)10-8-17)6-11-22(23)32-25(28)24-15-30-20-4-2-3-5-21(20)31-24/h2-13,24H,15H2,1H3/b18-12+ INCHIAUX=UJGYSWQBRBNTIA-LDADJPATSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126023 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126023 SCANS=23587 68.928162 2414.0 73.942787 2515.0 85.163193 2278.0 87.66333 2194.0 104.271446 2646.0 113.618729 2902.0 121.489853 2189.0 123.681763 2498.0 129.988312 2854.0 135.044754 3525.0 136.192719 2524.0 140.62413 2454.0 167.583374 2681.0 265.961273 3208.0 339.967773 2760.0 470.076141 446714.0 472.512451 3831.0 554.366394 2725.0 575.342041 2969.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126024 PEPMASS=486.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="4-[(1Z)-2-(4-chlorophenyl)-2-cyanovinyl]-2-methoxyphenyl 2H,3H-benzo[e]1,4-dio xane-2-carboxylate CollisionEnergy:205060" [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)C1COc2ccccc2O1 INCHI=InChI=1S/C25H18ClNO5/c1-29-23-13-16(12-18(14-27)17-7-9-19(26)10-8-17)6-11-22(23)32-25(28)24-15-30-20-4-2-3-5-21(20)31-24/h2-13,24H,15H2,1H3/b18-12+ INCHIAUX=UJGYSWQBRBNTIA-LDADJPATSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126024 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126024 SCANS=23588 50.444382 2153.0 73.94268 2365.0 92.362938 2520.0 100.282089 2471.0 463.52832 2615.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126025 PEPMASS=311.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7,2',3'-Trimethoxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc2c(=O)cc(-c3cccc(OC)c3OC)oc2c1 INCHI=InChI=1S/C18H16O5/c1-20-11-7-8-12-14(19)10-17(23-16(12)9-11)13-5-4-6-15(21-2)18(13)22-3/h4-10H,1-3H3 INCHIAUX=PVWALMCXZUMCBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126025 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126025 SCANS=23589 60.089329 2250.0 82.426453 2741.0 95.722023 2563.0 95.939346 2164.0 100.532082 2566.0 118.966133 36884.0 135.00827 2990.0 146.961151 342581.0 174.956024 401222.0 183.012192 87410.0 184.019073 4690.0 190.952362 2729.0 197.026886 6055.0 199.159897 2175.0 209.059372 11803.0 216.009048 15348.0 237.055069 4492.0 242.943497 32131.0 253.050339 15337.0 266.021606 9843.0 274.883362 10771.0 275.649078 2623.0 277.91571 2644.0 281.045532 674840.0 292.892242 3722.0 296.068848 25837.0 311.092743 353232.0 311.168182 220774.0 311.214569 5062.0 340.488037 2605.0 403.128632 2460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126026 PEPMASS=189.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=HEPTANOIC ACID CollisionEnergy:205060 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCC(=O)O INCHI=InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9) INCHIAUX=MNWFXJYAOYHMED-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126026 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126026 SCANS=23590 55.730209 1951.0 72.652847 1938.0 90.496117 1812.0 118.694313 2400.0 126.4067 2005.0 127.112572 5072.0 142.266357 2024.0 171.102707 235834.0 203.547058 2735.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126028 PEPMASS=269.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Diethylstilbestrol, mixture of cis and trans CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17- INCHIAUX=RGLYKWWBQGJZGM-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126028 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126028 SCANS=23592 57.055519 2337.0 81.070412 2297.0 81.509338 2348.0 82.386467 2908.0 91.054047 3048.0 93.069656 5072.0 95.085518 3033.0 96.449661 2120.0 105.070061 3901.0 107.049118 274018.0 117.112663 2434.0 121.064751 54301.0 133.064209 3367.0 135.080383 145296.0 145.064606 8778.0 146.06839 5251.0 181.063904 8290.0 185.137466 2155.0 185.360672 2425.0 199.075134 89863.0 205.195358 2198.0 240.108673 9211.0 254.502518 2426.0 269.151855 32988.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126029 PEPMASS=267.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Diethylstilbestrol, mixture of cis and trans CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17- INCHIAUX=RGLYKWWBQGJZGM-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126029 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126029 SCANS=23593 52.58989 1957.0 93.034607 27290.0 142.44519 2412.0 166.619156 2205.0 170.864746 2325.0 209.06041 14840.0 222.068497 21126.0 223.075409 13903.0 236.083206 2605.0 237.0923 74185.0 238.099762 8347.0 248.958481 2385.0 251.107544 64966.0 267.138916 306382.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126030 PEPMASS=313.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="Diethylstilbestrol, mixture of cis and trans CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1 INCHI=InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17- INCHIAUX=RGLYKWWBQGJZGM-ZCXUNETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126030 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126030 SCANS=23594 51.07037 2189.0 98.258003 2141.0 118.645889 2377.0 118.966766 2367.0 129.896545 2372.0 129.942886 2133.0 138.135361 2460.0 146.960831 3672.0 170.480331 2399.0 176.961014 3398.0 215.210617 3144.0 267.139801 11095.0 276.887421 4619.0 313.238586 9384.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126031 PEPMASS=432.217 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(14S,16S,1R,2R,13R)-3-(adamantanylcarbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1 .0<2,14>.0<4,13>.0<5,10>]nonadeca-5(10),6,8,11-tetraen-15-one CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)C12CC3CC(CC(C3)C1)C2 INCHI=InChI=1S/C27H29NO4/c29-24-21-19-6-5-17-3-1-2-4-18(17)28(19)23(22(21)20-13-31-26(24)32-20)25(30)27-10-14-7-15(11-27)9-16(8-14)12-27/h1-6,14-16,19-23,26H,7-13H2/t14?,15?,16?,19-,20?,21-,22-,23?,26?,27?/m1/s1 INCHIAUX=XXTVWAHGGFLWMY-XDMGVSDNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126031 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126031 SCANS=23595 53.534729 2321.0 67.054672 5165.0 69.542053 2509.0 79.054337 21306.0 81.070183 2606.0 87.515373 2532.0 93.069893 29365.0 107.08532 18558.0 116.988342 2601.0 128.049652 2977.0 135.116623 509101.0 136.22998 2482.0 143.072769 16120.0 146.059723 15713.0 150.896454 3021.0 167.072708 26714.0 198.091278 3627.0 223.062393 29734.0 224.07074 5184.0 227.057266 34203.0 238.085678 122376.0 254.080124 12575.0 389.185883 2700.0 400.191315 5542.0 404.220001 3718.0 432.21524 72390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126032 PEPMASS=418.175 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-{(1E)-2-[(1-phenyl(1,2,3,4-tetraazol-5-yl))amino]-2-azavinyl}-2-(8-{(1E)-2-[ (1-phenyl(1,2,3,4-tetraazol-5-yl))amino]-2-azavinyl}-1,6,7-trihydroxy-3-methyl -5-(methylethyl)(2-naphthyl))-3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NN=c3nn[nH]n3-c3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NN=c3nn[nH]n3-c3ccccc3)c2c1O INCHI=InChI=1S/C44H42N12O6/c1-21(2)31-27-17-23(5)33(39(59)35(27)29(37(57)41(31)61)19-45-47-43-49-51-53-55(43)25-13-9-7-10-14-25)34-24(6)18-28-32(22(3)4)42(62)38(58)30(36(28)40(34)60)20-46-48-44-50-52-54-56(44)26-15-11-8-12-16-26/h7-22,57-62H,1-6H3,(H,47,49,53)(H,48,50,54)/b45-19+,46-20+ INCHIAUX=RYODZVHPFSQMTL-DKFPTVNJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126032 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126032 SCANS=23596 65.03891 4556.0 67.483353 2521.0 70.790497 2270.0 77.492233 2317.0 92.049477 33547.0 92.386673 2622.0 93.057602 29615.0 94.064888 3640.0 95.049683 3706.0 104.049477 19303.0 105.044739 26962.0 118.052582 10774.0 119.060272 112620.0 132.055557 52270.0 133.063507 25147.0 134.070908 26143.0 136.086746 4146.0 147.066833 5643.0 147.081696 2628.0 149.082062 4517.0 177.088104 100193.0 211.251526 2218.0 212.306534 2341.0 227.068863 5423.0 228.079422 2797.0 242.09404 9778.0 243.102249 3751.0 244.11937 3572.0 250.60643 9832.0 251.619324 5361.0 257.155762 2559.0 258.112671 5292.0 259.118469 4227.0 259.632294 2655.0 293.716309 2712.0 308.41922 2595.0 308.627319 3304.0 316.128967 5036.0 425.136047 3866.0 453.132141 5381.0 468.151062 3936.0 483.17746 29659.0 484.181824 4560.0 485.197205 13660.0 498.177063 2989.0 500.203644 14637.0 631.257141 3974.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126033 PEPMASS=833.328 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="8-{(1E)-2-[(1-phenyl(1,2,3,4-tetraazol-5-yl))amino]-2-azavinyl}-2-(8-{(1E)-2-[ (1-phenyl(1,2,3,4-tetraazol-5-yl))amino]-2-azavinyl}-1,6,7-trihydroxy-3-methyl -5-(methylethyl)(2-naphthyl))-3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NN=c3nn[nH]n3-c3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NN=c3nn[nH]n3-c3ccccc3)c2c1O INCHI=InChI=1S/C44H42N12O6/c1-21(2)31-27-17-23(5)33(39(59)35(27)29(37(57)41(31)61)19-45-47-43-49-51-53-55(43)25-13-9-7-10-14-25)34-24(6)18-28-32(22(3)4)42(62)38(58)30(36(28)40(34)60)20-46-48-44-50-52-54-56(44)26-15-11-8-12-16-26/h7-22,57-62H,1-6H3,(H,47,49,53)(H,48,50,54)/b45-19+,46-20+ INCHIAUX=RYODZVHPFSQMTL-DKFPTVNJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126033 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126033 SCANS=23597 66.75692 3344.0 73.804771 3414.0 104.308441 3232.0 112.985588 5424.0 117.045868 67221.0 153.203079 3378.0 158.001053 3957.0 160.063187 6608.0 240.066544 13806.0 243.102753 5270.0 254.082596 4753.0 255.089798 21412.0 256.098938 11447.0 358.671082 3403.0 470.182526 4317.0 483.180298 17553.0 485.196136 5955.0 496.175812 40702.0 497.177002 3722.0 498.1922 40833.0 511.187531 7329.0 629.243408 5431.0 657.248474 5981.0 689.358032 3631.0 832.978088 3789.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126034 PEPMASS=271.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,6,3'-Trihydroxyflavone CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-7-10(17)4-5-12(11)20-15/h1-7,16-17,19H INCHIAUX=LRMWPUURCIXKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126034 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126034 SCANS=23598 55.018471 3624.0 61.13871 2283.0 64.747147 2128.0 65.03894 12457.0 70.26461 2414.0 73.942383 2460.0 84.960022 17166.0 88.822884 2284.0 92.361122 2155.0 92.36731 2261.0 104.390442 2357.0 105.033417 3399.0 107.049698 2582.0 111.044373 7992.0 111.711113 2020.0 121.018379 4411.0 121.028358 130130.0 127.48497 2244.0 133.028214 2788.0 137.023331 63051.0 141.069046 8982.0 145.758621 1950.0 148.356476 2071.0 149.023453 30076.0 154.013763 2613.0 167.033798 12940.0 169.06459 16532.0 181.065613 2599.0 195.919464 2480.0 197.059921 34273.0 210.950974 4220.0 215.070251 4485.0 225.054138 11170.0 243.065247 8792.0 253.047607 2873.0 260.931976 2958.0 271.05957 474577.0 275.995422 2400.0 288.924805 2936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126035 PEPMASS=269.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,6,3'-Trihydroxyflavone CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12 INCHI=InChI=1S/C15H10O5/c16-9-3-1-2-8(6-9)15-14(19)13(18)11-7-10(17)4-5-12(11)20-15/h1-7,16-17,19H INCHIAUX=LRMWPUURCIXKOC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126035 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126035 SCANS=23599 64.11171 2069.0 66.747147 2223.0 73.345573 2577.0 83.743561 2224.0 92.380814 2714.0 93.034416 13189.0 98.664047 2367.0 117.035019 3469.0 130.998566 2364.0 133.029205 15515.0 157.979843 2326.0 167.049667 9859.0 169.065979 29507.0 171.045135 26432.0 172.88501 18300.0 185.060699 11576.0 195.045532 39342.0 196.052628 14704.0 197.060944 13029.0 200.880463 10715.0 211.040009 30332.0 213.055771 43199.0 220.638947 2232.0 223.040375 53886.0 224.048294 13851.0 230.922821 3474.0 239.035782 18784.0 240.041885 5066.0 241.050278 13464.0 269.045715 309560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126036 PEPMASS=351.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="5-(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethylene)-1-benzyl-1,3-dihydropyrimidine-2 ,4,6-trione CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1N=C(O)C(=Cc2ccc3c(c2)OCO3)C(=O)N1Cc1ccccc1 INCHI=InChI=1S/C19H14N2O5/c22-17-14(8-13-6-7-15-16(9-13)26-11-25-15)18(23)21(19(24)20-17)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,20,22,24)/b14-8+ INCHIAUX=AIQAOCWPVYYIGL-RIYZIHGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126036 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126036 SCANS=23600 63.270149 2427.0 78.489182 2475.0 91.424469 2211.0 94.27359 2374.0 94.684753 2480.0 95.149269 2312.0 104.277733 2884.0 108.78167 2510.0 128.734512 2465.0 134.221008 2478.0 135.118454 2387.0 165.227783 2233.0 234.089417 3406.0 241.141663 2243.0 258.089325 2440.0 261.07431 3012.0 262.083344 4083.0 275.088226 2538.0 277.098724 3795.0 278.106415 2893.0 279.109344 4715.0 287.089294 5138.0 288.069672 2943.0 289.093658 11598.0 290.077667 12698.0 303.08374 16898.0 304.089691 3016.0 305.091125 56595.0 306.103851 4496.0 307.105621 53655.0 312.155457 2823.0 323.099152 9583.0 333.083344 5589.0 351.094513 791014.0 366.439178 2515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126037 PEPMASS=350.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ST007035 CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2c(c(=O)n(C)c1=O)C1(C(O)=Nc3ccccc31)C(C#N)=C(N)O2 INCHI=InChI=1S/C17H13N5O4/c1-21-13(23)11-14(22(2)16(21)25)26-12(19)9(7-18)17(11)8-5-3-4-6-10(8)20-15(17)24/h3-6H,19H2,1-2H3,(H,20,24) INCHIAUX=NWAXQIGOONAAQX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126037 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126037 SCANS=23601 55.290958 2407.0 65.014214 420685.0 76.174828 2340.0 76.869476 2367.0 78.602547 2221.0 80.916649 18572.0 86.636581 2664.0 105.021828 9271.0 117.473022 2664.0 118.658241 3367.0 120.723717 2358.0 136.817429 2268.0 142.029617 38832.0 148.321091 2341.0 156.032761 40063.0 157.973999 2633.0 170.024704 85296.0 171.056183 56659.0 199.051071 65004.0 256.072937 38593.0 265.884033 2446.0 284.067657 200890.0 316.953217 2824.0 319.974792 10600.0 333.989502 2781.0 350.022522 42487.0 350.085693 10867.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126038 PEPMASS=405.238 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="14-(hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-7-en- 5-yl acetate CollisionEnergy:205060" [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)O)CCC32)C1 INCHI=InChI=1S/C23H36O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,14,17-21,24H,6-13H2,1-4H3 INCHIAUX=KXWWWRVUYQUXMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126038 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126038 SCANS=23602 55.156681 2447.0 64.97776 18777.0 80.070778 2237.0 82.394234 2782.0 90.777527 2550.0 106.089844 2935.0 109.076042 2689.0 118.647659 2263.0 127.578537 2591.0 130.067734 3044.0 146.05603 2504.0 187.07312 64360.0 200.952179 5479.0 220.070419 11050.0 228.099014 4506.0 237.054901 5533.0 247.805237 2884.0 301.853729 2582.0 405.114166 32524.0 405.176544 20177.0 405.242676 298636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126039 PEPMASS=791.71 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2-amino-3-[4-(3,5-diiodo-4-methoxyphenoxy)-3,5-diiodophenyl]propanoic acid CollisionEnergy:205060" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1c(I)cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)cc1I INCHI=InChI=1S/C16H13I4NO4/c1-24-14-11(19)5-8(6-12(14)20)25-15-9(17)2-7(3-10(15)18)4-13(21)16(22)23/h2-3,5-6,13H,4,21H2,1H3,(H,22,23) INCHIAUX=CTRBRDHEPJCPON-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126039 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126039 SCANS=23603 58.788761 3091.0 62.109489 2640.0 81.700996 3113.0 85.106529 2882.0 85.528664 2902.0 88.039413 33214.0 88.422119 3962.0 108.775238 3419.0 110.709953 3120.0 115.054367 4312.0 118.065224 15568.0 119.072868 3402.0 130.064758 13926.0 130.162582 3446.0 131.072678 15227.0 131.584579 3524.0 141.069519 4301.0 146.06015 5681.0 152.062149 3849.0 155.049576 16414.0 168.056961 12569.0 169.064621 24907.0 181.064682 16130.0 183.043884 3847.0 197.059402 33367.0 211.039536 5290.0 220.663239 3851.0 223.062927 7529.0 237.078659 18096.0 257.976532 16351.0 273.972076 35938.0 280.944519 4101.0 309.946808 24906.0 322.956665 33353.0 323.964752 38975.0 335.959961 4780.0 336.936646 17534.0 350.950317 5608.0 363.977539 4402.0 364.988983 5037.0 448.853241 4446.0 449.857605 14931.0 490.886841 5533.0 633.75946 20343.0 745.703552 155026.0 791.708435 50760.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126040 PEPMASS=291.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-amino-4-(4-ethylphenyl)-7-hydroxy-4H-chromene-3-carbonitrile CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCc1ccc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc1 INCHI=InChI=1S/C18H16N2O2/c1-2-11-3-5-12(6-4-11)17-14-8-7-13(21)9-16(14)22-18(20)15(17)10-19/h3-9,17,21H,2,20H2,1H3 INCHIAUX=QLNOPUGHMYGZAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126040 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126040 SCANS=23604 57.093269 2030.0 60.125191 2369.0 65.014061 43891.0 77.1884 2351.0 91.019249 2253.0 92.995567 2424.0 97.937653 2380.0 104.309601 2527.0 113.119133 2186.0 114.034737 12146.0 141.045181 3522.0 142.029602 4143.0 154.992599 5130.0 158.024734 24318.0 183.205215 2558.0 185.035507 15644.0 197.096756 3029.0 204.989105 14739.0 218.061417 2669.0 221.096344 4541.0 225.092331 68911.0 233.084961 2787.0 242.988449 8432.0 246.092896 25033.0 247.099792 3786.0 248.105591 2981.0 270.980865 19789.0 290.988464 16546.0 291.113892 272671.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126041 PEPMASS=315.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="4-[(2S,1R)-1-ethyl-2-(4-hydroxyphenyl)butyl]phenol CollisionEnergy:205060" [M+HCOOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1 INCHI=InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+ INCHIAUX=PBBGSZCBWVPOOL-HDICACEKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126041 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126041 SCANS=23605 51.634609 2031.0 55.696491 2572.0 68.995422 11559.0 73.966698 2487.0 104.307297 2078.0 108.990639 2835.0 112.985237 9176.0 118.99247 2666.0 130.992874 7409.0 133.065399 3429.0 136.984924 3760.0 150.95256 2794.0 154.991943 2878.0 198.9814 4707.0 209.931381 3511.0 209.950592 2764.0 214.975906 2922.0 228.990768 4655.0 242.985107 2865.0 244.984833 2418.0 266.986053 12503.0 269.1539 4300.0 294.982483 10816.0 314.969727 89954.0 347.498016 2484.0 432.700714 2198.0 441.114532 2965.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126042 PEPMASS=423.168 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="8-((1E)-4-(2H-benzo[d]1,3-dioxolan-5-yloxy)-2-azabut-1-enyl)-2-[8-((1E)-4-(2H- benzo[d]1,3-dioxolan-5-yloxy)-2-azabut-1-enyl)-1,6,7-trihydroxy-3-methyl-5-(me thylethyl)(2-naphthyl)]-3-methyl-5-(methylethyl)naphthalene-1,6,7-triol CollisionEnergy:205060" [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCOc3ccc4c(c3)OCO4)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCOc3ccc4c(c3)OCO4)c2c1O INCHI=InChI=1S/C48H48N2O12/c1-23(2)37-29-15-25(5)39(45(53)41(29)31(43(51)47(37)55)19-49-11-13-57-27-7-9-33-35(17-27)61-21-59-33)40-26(6)16-30-38(24(3)4)48(56)44(52)32(42(30)46(40)54)20-50-12-14-58-28-8-10-34-36(18-28)62-22-60-34/h7-10,15-20,23-24,51-56H,11-14,21-22H2,1-6H3/b49-19+,50-20+ INCHIAUX=PQRZHUAIFTZOLM-WYSCPFGQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126042 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126042 SCANS=23606 61.98558 2485.0 66.970032 2241.0 79.05439 3017.0 84.389511 2315.0 104.29467 2672.0 107.049004 10198.0 109.028107 11335.0 116.811928 2399.0 117.886482 2384.0 135.043732 17892.0 137.023178 16256.0 138.030884 74135.0 139.038315 5731.0 141.482239 2427.0 165.054291 10054.0 182.08078 15630.0 214.062653 3642.0 219.051224 2602.0 227.069427 5644.0 236.089493 3382.0 242.093002 5269.0 242.589752 3517.0 252.101639 3649.0 256.101959 3699.0 263.611664 2456.0 296.674438 2659.0 332.630737 18580.0 423.166565 349616.0 423.668793 83716.0 453.133545 6157.0 467.148773 12287.0 468.154907 5579.0 469.164368 3437.0 483.180695 21249.0 510.231506 3287.0 664.252075 14613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126043 PEPMASS=296.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="5-(3-nitro-2H-chromen-2-yl)-2H-benzo[d]1,3-dioxolane CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=[N+]([O-])C1=Cc2ccccc2OC1c1ccc2c(c1)OCO2 INCHI=InChI=1S/C16H11NO5/c18-17(19)12-7-10-3-1-2-4-13(10)22-16(12)11-5-6-14-15(8-11)21-9-20-14/h1-8,16H,9H2 INCHIAUX=MNOXMLFPCBCFJG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126043 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126043 SCANS=23607 54.738392 2436.0 65.00309 4262.0 70.918129 2096.0 74.444351 2187.0 78.918663 80328.0 82.418587 2221.0 87.127762 2534.0 91.018806 44627.0 92.210571 2218.0 92.396584 2608.0 93.034576 57975.0 96.882057 2275.0 108.021767 10253.0 109.029678 23255.0 121.029602 21605.0 147.032455 4035.0 153.241226 2058.0 158.002213 2529.0 158.025269 28898.0 165.019409 71631.0 167.051453 2957.0 176.035812 2698.0 196.097656 2157.0 210.295807 2358.0 210.31427 3699.0 227.966995 38238.0 241.050659 26058.0 279.054901 4059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126044 PEPMASS=214.967 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(2E)-3-(2,6-dichlorophenyl)prop-2-enoic acid CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C=Cc1c(Cl)cccc1Cl INCHI=InChI=1S/C9H6Cl2O2/c10-7-2-1-3-8(11)6(7)4-5-9(12)13/h1-5H,(H,12,13)/b5-4+ INCHIAUX=OIPVGRCXMFBNAN-SNAWJCMRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126044 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126044 SCANS=23608 53.517311 2090.0 73.975479 2178.0 93.984268 2265.0 114.543983 1974.0 144.008392 4366.0 144.961746 112608.0 148.312485 2023.0 151.389069 2292.0 166.992249 2634.0 170.977051 26700.0 172.416718 2285.0 214.968201 32487.0 214.989716 3495.0 215.010223 68892.0 215.090805 2552.0 277.881195 2190.0 319.292297 2092.0 328.382538 2103.0 393.468262 2331.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126045 PEPMASS=327.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="7-amino-5-(3-fluorophenyl)-1,3-dimethyl-2,4-dioxo-1,3-dihydro-5H-pyrano[2,3-d] pyrimidine-6-carbonitrile CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1c2c(c(=O)n(C)c1=O)C(c1cccc(F)c1)C(C#N)=C(N)O2 INCHI=InChI=1S/C16H13FN4O3/c1-20-14(22)12-11(8-4-3-5-9(17)6-8)10(7-18)13(19)24-15(12)21(2)16(20)23/h3-6,11H,19H2,1-2H3 INCHIAUX=NYPLNLPOGVPRIC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126045 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126045 SCANS=23609 50.84985 2030.0 65.014099 289526.0 66.752907 2727.0 66.854027 1981.0 82.411751 3020.0 102.948822 7721.0 104.303886 3250.0 146.938629 11833.0 188.081894 2276.0 190.927124 4850.0 242.986191 11988.0 327.090179 2554.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126046 PEPMASS=255.207 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="(6-methyl-6-azabicyclo[4.4.0]dec-2-yl)methyl 3-aminopropanoate, iodide CollisionEnergy:205060" [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+]12CCCCC1C(COC(=O)CCN)CCC2 INCHI=InChI=1S/C14H27N2O2/c1-16-9-3-2-6-13(16)12(5-4-10-16)11-18-14(17)7-8-15/h12-13H,2-11,15H2,1H3/q+1 INCHIAUX=YUWVOVMUDMIUFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126046 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126046 SCANS=23610 55.054722 15756.0 56.72477 2519.0 65.535927 2033.0 66.723549 1946.0 67.05468 42538.0 68.194901 2014.0 68.200783 1868.0 69.070328 12636.0 71.049713 2060.0 77.543381 2208.0 79.054581 3061.0 79.753113 2232.0 81.070168 38485.0 82.387367 1941.0 82.392731 2558.0 83.085831 22247.0 84.960037 4686.0 85.065262 2541.0 91.054497 2830.0 93.069946 4632.0 95.08567 81835.0 97.065239 3956.0 97.101181 10691.0 105.069649 3025.0 107.085457 2529.0 109.101189 44105.0 111.080582 3185.0 119.085533 5033.0 121.10083 2668.0 123.116768 4758.0 133.10112 4779.0 157.402817 2044.0 175.147995 19296.0 193.158859 11349.0 211.16951 8897.0 228.195374 52913.0 229.179077 3807.0 238.179474 5339.0 255.158005 2409.0 255.206589 22531.0 256.190338 46176.0 349.190582 2219.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126047 PEPMASS=396.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,4-dichlorophenyl 2-(4-methyl-2-oxochromen-7-yloxy)acetate CollisionEnergy:205060" [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc(=O)oc2cc(OCC(=O)Oc3ccc(Cl)c(Cl)c3)ccc12 INCHI=InChI=1S/C18H12Cl2O5/c1-10-6-17(21)25-16-8-11(2-4-13(10)16)23-9-18(22)24-12-3-5-14(19)15(20)7-12/h2-8H,9H2,1H3 INCHIAUX=JRQWNGYLRFVXRO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126047 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126047 SCANS=23611 51.209579 2250.0 73.947929 2433.0 92.370613 3427.0 135.231079 2782.0 136.205368 2963.0 138.052414 64157.0 138.06427 2239.0 157.960495 2853.0 248.565674 2500.0 254.999619 3428.0 298.990936 22763.0 395.990265 4399.0 396.044037 74463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126048 PEPMASS=287.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=shikonin CollisionEnergy:205060 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O INCHI=InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1 INCHIAUX=NEZONWMXZKDMKF-SNVBAGLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126048 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126048 SCANS=23612 90.148087 2399.0 157.999268 2522.0 189.019348 8915.0 190.02713 52167.0 199.187164 2318.0 218.022079 441457.0 287.093781 26640.0 287.166229 4395.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126049 PEPMASS=179.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3-(4-Methoxyphenyl)propionic acid, 98% CollisionEnergy:205060" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1ccc(CCC(=O)O)cc1 INCHI=InChI=1S/C10H12O3/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12) INCHIAUX=FIUFLISGGHNPSM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126049 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126049 SCANS=23613 63.55489 1887.0 67.01931 2262.0 69.177673 1759.0 71.479813 1856.0 71.51432 1960.0 75.857773 1789.0 82.387367 2998.0 90.998093 63795.0 94.992706 2900.0 99.918472 2045.0 115.710716 2073.0 115.90657 2016.0 118.639954 2775.0 122.959053 58349.0 134.987869 75448.0 150.95401 96340.0 178.949036 2718.0 178.977936 15348.0 179.07103 49618.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126050 PEPMASS=174.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-citrulline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126050 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126050 SCANS=23614 53.298698 16796.199219 58.029301 97246.101562 59.013401 63367.699219 65.657997 15428.299805 71.013496 22218.599609 82.426399 19080.199219 87.1175 14971.0 88.040199 375158.0 114.019997 64161.199219 115.003998 80239.203125 130.050995 118023.0 131.082993 7141880.0 155.947006 140255.0 156.031006 25165.0 174.041 94773.601562 174.089005 70010.703125 END IONS BEGIN IONS TITLE=CCMSLIB00010126051 PEPMASS=104.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-serine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CO)C(=O)O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126051 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126051 SCANS=23615 53.0779 16861.599609 72.008904 1523390.0 74.024498 1792290.0 74.718102 16035.900391 92.401604 23906.0 104.028 28959.699219 104.035004 692351.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126052 PEPMASS=148.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-methionine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126052 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126052 SCANS=23616 51.219601 15341.599609 57.429298 13540.799805 68.856201 12435.599609 100.040001 52635.101562 148.044006 68014.296875 END IONS BEGIN IONS TITLE=CCMSLIB00010126053 PEPMASS=131.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-asparagine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C[C@H](N)C(=O)O INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126053 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126053 SCANS=23617 58.0294 116253.0 70.029503 1064610.0 71.013199 29229.300781 71.024803 305702.0 72.008904 445367.0 74.753601 25793.599609 81.995102 30107.400391 86.024597 42323.601562 87.380096 23588.300781 91.775299 25190.0 92.410797 28407.199219 95.025002 587576.0 111.019997 137459.0 113.036003 1383250.0 114.019997 2363320.0 131.046005 431098.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126054 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126054 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126054 SCANS=23618 58.858501 54103.898438 72.008904 4480300.0 85.3451 54312.800781 91.055298 76538.898438 103.056 307765.0 119.050003 378345.0 120.670998 57120.601562 136.253006 52756.101562 144.223999 50098.699219 144.873001 51855.898438 147.044998 13935200.0 158.412003 68502.898438 163.839996 98442.101562 164.072006 7270850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126055 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126055 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126055 SCANS=23619 52.068699 20066.5 59.024601 24872.400391 59.1768 21835.5 68.050301 323524.0 71.991096 95932.101562 74.006798 722126.0 95.025497 163438.0 97.040703 149174.0 103.058998 43804.101562 110.025002 32447.800781 111.045998 46613.300781 111.056999 112139.0 120.082001 344275.0 122.098 913610.0 122.108002 36032.0 130.070007 22142.5 139.059006 290854.0 140.072006 29249.300781 148.076996 88938.5 153.104004 108207.0 154.087997 53023.699219 156.085007 1474790.0 161.434998 24029.5 165.102997 970699.0 166.087997 5455240.0 179.082993 50321.699219 182.065002 27173.300781 191.082993 133859.0 197.093994 426947.0 199.091995 1768990.0 200.074997 9591480.0 208.156006 23867.099609 209.093002 1307460.0 210.501999 55299.800781 225.070007 32449.099609 243.080994 36345600.0 244.074005 27918.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010126056 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126056 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126056 SCANS=23620 61.5555 3031.389893 61.603001 3228.379883 71.386803 3157.629883 73.971397 3487.120117 74.006699 5926.209961 78.243103 3569.870117 82.1689 2992.850098 82.419998 4636.589844 86.489098 3425.370117 92.610298 3406.409912 97.072403 3432.280029 104.309998 3648.040039 110.025002 3489.179932 114.782997 3561.219971 122.097 8040.700195 154.761002 3604.030029 156.085007 7046.560059 156.925003 3082.300049 160.554993 3084.570068 165.104004 14612.299805 166.087006 90755.601562 197.093002 4150.100098 199.091003 20086.0 200.074997 141052.0 209.093994 18919.699219 211.067993 6112.0 243.080994 1922840.0 286.214996 3565.620117 335.487 4276.390137 487.165009 6161.569824 END IONS BEGIN IONS TITLE=CCMSLIB00010126057 PEPMASS=141.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ectoine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCC[C@@H](C(=O)O)N1 INCHI=InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIAUX=WQXNXVUDBPYKBA-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126057 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126057 SCANS=23621 59.0135 4079760.0 86.024696 186744.0 95.061699 39602.5 109.170998 8127.169922 120.059998 8893.089844 132.942993 10104.799805 141.067001 10559700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126058 PEPMASS=167.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Vanillic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126058 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126058 SCANS=23622 57.660801 39479.601562 64.428299 42261.199219 65.002998 194960.0 75.027702 36338.5 79.0187 65663.796875 79.130501 43164.300781 80.026604 351485.0 81.0345 106457.0 82.589302 41021.101562 88.353104 40922.0 91.018898 2110360.0 95.013702 418002.0 107.014 51863.0 108.022003 37027500.0 109.029999 60830.601562 111.009003 361698.0 123.010002 499895.0 123.044998 29905700.0 124.016998 408419.0 139.003998 166795.0 140.011002 91708.601562 152.011993 108598000.0 158.013 58582.699219 167.035004 29438000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126059 PEPMASS=150.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126059 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126059 SCANS=23623 65.998497 45074.398438 66.009399 1366820.0 78.009697 516984.0 80.025299 39261.398438 82.041 1281920.0 90.009697 384496.0 95.169899 26391.699219 97.073097 28309.599609 105.021004 45602.199219 106.004997 192331.0 107.036003 6603530.0 108.021004 10719200.0 121.015999 304343.0 126.030998 8924520.0 132.031998 263006.0 132.613007 42141.300781 132.621994 27456.900391 133.016006 76227696.0 133.419006 33658.800781 149.559998 29618.300781 150.042007 40922000.0 151.026001 974198.0 151.039001 55355.398438 152.009995 62405.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010126060 PEPMASS=118.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Homoserine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) INCHIAUX=UKAUYVFTDYCKQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126060 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126060 SCANS=23624 52.0187 2540.570068 55.018501 49082.0 58.0294 4201.410156 60.992901 3647.610107 68.014099 13216.799805 70.029602 34290.398438 71.013802 40296.898438 71.074303 2098.620117 72.008904 58307.398438 72.045403 402656.0 74.060898 14162.299805 82.417801 2510.699951 86.024803 5166.430176 88.040497 55296.300781 98.024902 706060.0 99.008904 469272.0 100.041 113743.0 101.024002 5234.859863 116.026001 4007.879883 116.035004 126131.0 117.93 2680.820068 118.051003 1003910.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126061 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ISONICOTINIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccncc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126061 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126061 SCANS=23625 50.057301 11661.400391 51.883598 11668.900391 54.066002 11807.599609 55.841 12962.099609 59.294601 11760.400391 60.4688 13188.299805 62.7668 12318.099609 67.1689 13709.900391 67.678001 13488.599609 67.726997 14574.299805 68.014 99005.5 69.710999 14428.400391 71.719498 13093.799805 78.034798 1693140.0 81.021797 123211.0 90.684799 14253.5 94.0298 1400010.0 104.324997 19597.800781 109.016998 26392.099609 122.025002 3172740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126062 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Ribopyranose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1OC[C@@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 INCHIAUX=SRBFZHDQGSBBOR-SOOFDHNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126062 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126062 SCANS=23626 59.013599 2667.919922 66.7621 1919.359985 66.8554 1961.619995 71.014099 3307.360107 88.471199 1799.319946 126.760002 2242.48999 END IONS BEGIN IONS TITLE=CCMSLIB00010126063 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-leucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126063 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126063 SCANS=23627 57.2435 2693.459961 81.447502 2162.590088 82.066299 3534.120117 84.081902 15048.5 86.145103 2505.909912 92.3936 2792.209961 110.607002 2229.98999 112.077003 2702.050049 113.060997 15505.799805 118.679001 2310.719971 118.690002 2236.959961 128.072006 3403.52002 130.087997 2628810.0 130.479004 2289.590088 END IONS BEGIN IONS TITLE=CCMSLIB00010126064 PEPMASS=174.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-citrulline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126064 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126064 SCANS=23628 52.209301 1947.300049 58.500599 1822.01001 61.988098 17442.699219 65.730598 2233.850098 69.170898 2203.600098 88.040398 3849.370117 92.4086 2529.02002 125.712997 2351.540039 126.402 2542.870117 131.082993 768648.0 155.947006 148480.0 156.076004 3236.23999 157.059998 2439.290039 173.957993 22190.099609 174.087997 2923.709961 END IONS BEGIN IONS TITLE=CCMSLIB00010126065 PEPMASS=88.0404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126065 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126065 SCANS=23629 51.0933 1854.119995 67.579201 1946.400024 73.965103 2102.419922 82.410202 1946.22998 84.755699 1829.920044 88.040398 186684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126066 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Xylose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C[C@H](O)[C@@H](O)[C@H](O)CO INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4+,5+/m0/s1 INCHIAUX=PYMYPHUHKUWMLA-VPENINKCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126066 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126066 SCANS=23630 54.0238 2772.139893 57.034199 117061.0 58.005699 143796.0 58.0089 7031.370117 59.013599 1207920.0 60.992901 4076.899902 66.075401 3255.48999 66.752998 3957.459961 69.034401 149151.0 71.013702 246403.0 72.992996 243554.0 73.029404 107080.0 83.013901 189259.0 83.0196 6362.359863 85.029602 657202.0 87.008904 43831.5 87.044998 27379.300781 89.024498 20560.900391 92.3918 4544.22998 95.013901 19584.900391 99.009003 6562.75 101.025002 111177.0 103.040001 36837.300781 104.304001 6066.549805 113.024002 16482.800781 129.018997 119501.0 131.035004 1143060.0 147.029999 24075.699219 149.046005 1862080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126067 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126067 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126067 SCANS=23631 61.082802 8801.709961 66.759003 11675.200195 66.890297 8144.580078 68.013802 31808.400391 78.034698 1036460.0 78.558296 7641.339844 81.021698 48145.800781 83.187401 7881.589844 92.401398 11156.400391 93.6325 9149.19043 94.029701 612489.0 104.310997 8551.889648 108.796997 9247.94043 109.016998 32951.5 122.025002 2328190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126068 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxycinnamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C/c1ccccc1O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126068 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126068 SCANS=23632 60.5602 35390.398438 61.632801 37129.601562 62.6068 41407.898438 69.639099 47750.0 74.463203 42587.601562 81.026604 45226.699219 91.055496 338863.0 92.732399 47742.300781 93.0345 329653.0 117.035004 1033780.0 118.042 74456.601562 118.709 95287.601562 118.717003 68367.101562 118.960999 168871.0 119.050003 202420992.0 119.385002 50551.898438 119.392998 70416.601562 136.255005 57258.101562 163.039993 5628280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126069 PEPMASS=256.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126069 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126069 SCANS=23633 59.013401 22775.5 71.013496 2466.860107 71.237099 2409.909912 89.0243 21075.0 92.400902 2249.719971 99.925797 2853.48999 100.040001 28705.199219 100.352997 2413.080078 101.025002 42253.398438 119.035004 113859.0 120.885002 2301.52002 136.244003 2270.97998 140.035004 2972.73999 142.050995 3639.929932 173.957993 2343.429932 190.835999 2249.790039 190.962997 2344.909912 210.072998 4848.930176 220.082993 13644.5 220.513 2577.790039 220.697998 2239.73999 237.869003 11342.700195 255.882004 29296.900391 255.906998 4447.02002 256.028992 4494.240234 256.05899 133698.0 256.238007 9791.719727 END IONS BEGIN IONS TITLE=CCMSLIB00010126070 PEPMASS=220.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126070 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126070 SCANS=23634 51.1479 1843.540039 58.005501 14259.5 58.0294 3963.669922 59.013401 102012.0 66.7631 2797.449951 68.111504 1893.209961 71.013397 24860.0 72.992798 24070.800781 73.417 1955.699951 82.997704 2058.030029 83.013603 9513.089844 84.285301 2492.340088 86.965103 2190.129883 89.0243 72685.296875 92.4077 2443.169922 100.040001 99723.898438 101.024002 98027.101562 104.318001 2972.439941 119.035004 94284.101562 142.050995 4542.970215 211.313004 4044.47998 220.147003 14131.799805 220.703003 2555.659912 END IONS BEGIN IONS TITLE=CCMSLIB00010126071 PEPMASS=280.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126071 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126071 SCANS=23635 58.6049 2099.439941 74.215103 2182.149902 92.400398 2782.98999 119.035004 3625.5 131.376999 2446.280029 154.947006 7947.279785 159.529007 1934.72998 172.957001 2482.540039 207.584 2027.0 210.147995 4627.459961 237.985001 8950.080078 256.122009 2577.350098 280.049011 4467.549805 280.230988 2322.77002 END IONS BEGIN IONS TITLE=CCMSLIB00010126072 PEPMASS=114.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-proline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126072 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126072 SCANS=23636 66.0345 9386.379883 66.755096 2041.680054 69.659103 1706.810059 70.2043 2077.909912 73.967102 2558.26001 82.4132 2206.060059 86.024498 3871.429932 114.056 348687.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126073 PEPMASS=104.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Serine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(=O)O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) INCHIAUX=MTCFGRXMJLQNBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126073 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126073 SCANS=23637 56.865101 2381.840088 59.0135 3908.189941 60.017101 2235.419922 61.581902 2509.97998 66.748901 2465.030029 72.008904 942307.0 74.024597 1095530.0 82.404602 2733.75 102.418999 2222.22998 102.808998 2130.73999 104.036003 407556.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126074 PEPMASS=239.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-cystine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126074 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126074 SCANS=23638 51.089199 2010.209961 51.9893 1934.780029 64.952202 19811.599609 71.990997 9931.469727 73.963097 2848.48999 74.006798 246978.0 86.024803 45923.0 92.389603 2831.48999 117.997002 28326.900391 120.013 719117.0 151.985001 109218.0 210.585999 4667.75 238.869995 17603.599609 239.016006 39905.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010126075 PEPMASS=145.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Lysine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) INCHIAUX=KDXKERNSBIXSRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126075 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126075 SCANS=23639 73.961403 2105.409912 99.093002 3163.959961 101.060997 4778.529785 118.667 2905.610107 143.082993 2641.459961 145.098007 551264.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126076 PEPMASS=89.0244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lactic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(=O)O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6) INCHIAUX=JVTAAEKCZFNVCJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126076 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126076 SCANS=23640 58.832199 2448.550049 60.992699 4739.779785 71.013603 137558.0 72.992897 15245.0 73.978401 2513.129883 87.008698 89729.5 89.024399 3020080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126077 PEPMASS=115.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Oxopentanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C(=O)O INCHI=InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=KDVFRMMRZOCFLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126077 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126077 SCANS=23641 60.504902 37031.800781 62.667801 34117.601562 63.194 29770.900391 71.013603 285918.0 71.049896 76950.898438 73.973099 36223.398438 82.771103 31494.900391 87.045197 339491.0 97.0298 32732.099609 97.931396 78462.203125 106.707001 35398.898438 114.933998 446047.0 115.040001 2921880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126078 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=SYRINGIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(=O)O)cc(OC)c1O INCHI=InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) INCHIAUX=JMSVCTWVEWCHDZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126078 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126078 SCANS=23642 65.002602 7664.040039 67.0187 12659.599609 68.9981 10008.0 83.013802 33078.398438 83.899902 6074.180176 89.003403 43073.5 91.018799 14410.0 92.408096 8778.759766 95.014 101206.0 97.029602 28190.599609 104.315002 7224.129883 106.005997 41141.601562 110.000999 10959.0 110.196999 5819.399902 111.009003 37698.101562 112.987999 11268.299805 116.929001 10992.099609 120.510002 6195.459961 120.992996 25511.699219 121.029999 1882770.0 123.009003 1515310.0 123.044998 8049.740234 127.003998 44101.5 132.197998 6889.669922 136.016998 7797.560059 136.988007 33489.601562 137.024994 31600.900391 138.031998 2063050.0 139.003998 49893.800781 139.039993 14537.099609 153.056 3163220.0 153.128006 28853.400391 154.026993 26919.300781 154.998993 44782.898438 166.998993 3343680.0 169.013 7325.689941 178.891998 9968.55957 181.014008 104491.0 181.382004 9709.110352 182.022003 14620300.0 182.664993 9204.280273 197.046005 5763690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126079 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=maltose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QUYVBRFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126079 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126079 SCANS=23643 59.013699 10001.900391 69.718498 2117.699951 71.013603 19814.099609 73.029404 5696.410156 82.433601 4369.759766 89.024399 27010.099609 92.413902 2682.389893 97.029503 5145.859863 101.025002 37100.800781 113.025002 8984.19043 113.916 2717.51001 118.700996 2780.810059 119.035004 10913.900391 143.035004 11973.5 161.044998 109363.0 179.056 52570.101562 208.447006 15997.799805 221.065994 31232.5 241.477005 2677.159912 263.078003 15815.0 281.088013 11142.900391 303.01001 4003.639893 341.110992 10948.799805 377.085999 92547.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126080 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=maltose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QUYVBRFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126080 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126080 SCANS=23644 56.827702 1976.959961 58.918098 2427.649902 59.0135 2296.0 60.624699 2077.379883 71.013603 16453.800781 72.921204 2240.97998 73.029297 2750.959961 82.434898 3309.949951 84.170601 2016.98999 89.024597 12451.400391 97.029297 10201.799805 98.430801 2326.120117 101.024002 20061.0 118.649002 2177.929932 143.035995 2864.419922 161.044998 21536.0 179.057007 11103.0 221.065994 2829.23999 233.897003 2106.850098 242.755997 2563.47998 299.014008 2543.189941 END IONS BEGIN IONS TITLE=CCMSLIB00010126081 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126081 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126081 SCANS=23645 50.487099 85916.203125 53.790699 92598.796875 55.235699 87788.398438 57.467999 112921.0 59.0135 1027230.0 62.608398 85819.0 71.013702 17236600.0 71.050003 6962540.0 72.008797 230745.0 72.045303 231804.0 87.902603 94836.203125 88.040398 180636992.0 92.407898 98615.796875 99.045197 2288980.0 104.320999 92683.203125 107.219002 105379.0 116.036003 829595.0 116.071999 1867430.0 129.056 1274950.0 146.082001 84732200.0 182.544006 104345.0 212.207993 216173.0 218.102997 66473600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126082 PEPMASS=437.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126082 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126082 SCANS=23646 62.589901 7856.109863 68.8097 7202.120117 69.665497 10600.099609 71.013397 73751.601562 88.040298 1028340.0 118.690002 9166.400391 136.253006 12739.0 146.082001 388318.0 218.104004 3685330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126083 PEPMASS=134.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126083 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126083 SCANS=23647 65.014099 542179.0 68.025002 403180.0 75.184799 46141.898438 80.025299 380654.0 92.025398 7633880.0 92.395302 62138.300781 93.083099 54993.398438 107.036003 36504300.0 119.692001 51458.101562 128.994003 51375.699219 132.031998 64773.199219 133.639999 79471.703125 134.046997 163076000.0 134.455994 66448.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010126084 PEPMASS=170.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126084 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126084 SCANS=23648 60.5481 2157.280029 63.7868 2194.610107 82.006104 2008.589966 96.2304 1844.540039 118.672997 1991.640015 119.166 1988.469971 126.092003 3540.459961 130.350998 2077.620117 134.046997 71311.296875 169.850006 2812.189941 END IONS BEGIN IONS TITLE=CCMSLIB00010126085 PEPMASS=148.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-methionine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126085 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126085 SCANS=23649 51.769299 2225.399902 65.243301 1885.420044 73.116096 2005.72998 88.331902 2048.22998 89.645897 1819.819946 92.3909 2344.120117 100.041 2232.5 103.957001 18243.400391 132.518997 2183.469971 148.044006 2831.149902 END IONS BEGIN IONS TITLE=CCMSLIB00010126086 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126086 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126086 SCANS=23650 50.611698 8851.740234 55.169701 11090.700195 59.0135 13000.0 61.9879 16183.299805 63.508598 7984.740234 66.030701 14689.200195 66.034599 389983.0 66.754204 9639.469727 68.013802 38547.699219 71.013496 38291.398438 79.416603 9101.110352 81.826103 8445.490234 82.029701 577967.0 82.411102 8223.540039 83.013603 16396.800781 84.045403 49390.101562 89.024399 18602.900391 94.029701 52230.898438 95.013397 9375.44043 95.490601 8107.390137 96.045601 69207.796875 97.029404 9289.110352 98.060799 11885.099609 104.306 10247.400391 108.045998 149239.0 110.025002 6182540.0 111.011002 14719.099609 111.019997 436800.0 117.018997 125048.0 120.045998 42928.0 122.025002 310806.0 124.040001 120158.0 126.056 42641.398438 128.035004 11986.299805 132.029999 76278.601562 134.024994 11544.900391 138.018997 81518.796875 138.056 37013.0 139.283005 7914.560059 140.035004 928722.0 140.955002 8756.719727 142.925003 44534.101562 152.035004 1496520.0 153.031006 852661.0 164.035004 50303.898438 172.479004 8977.30957 182.046005 98458.101562 200.057007 3672760.0 212.498001 9708.730469 219.686005 11716.900391 243.061996 2685210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126087 PEPMASS=303.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126087 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126087 SCANS=23651 55.169899 1946.540039 60.548199 2304.449951 68.213997 2347.790039 92.3927 2979.97998 104.301003 2186.169922 110.245003 1999.77002 133.039001 2793.600098 153.781006 2201.01001 156.973007 2190.550049 176.207993 2119.77002 END IONS BEGIN IONS TITLE=CCMSLIB00010126088 PEPMASS=279.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126088 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126088 SCANS=23652 54.140301 1940.699951 66.754402 2419.810059 73.968201 2728.969971 85.266502 1964.130005 92.3955 2796.23999 104.302002 2156.370117 110.025002 5277.589844 111.019997 16279.5 118.676003 2567.909912 126.421997 2301.280029 200.057007 3319.860107 216.834 2366.310059 220.673996 2238.01001 225.285004 2280.120117 243.063004 47856.898438 279.042999 3051.209961 END IONS BEGIN IONS TITLE=CCMSLIB00010126089 PEPMASS=487.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126089 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126089 SCANS=23653 61.688801 2520.780029 66.376999 2221.949951 66.753799 2948.030029 72.807701 2282.389893 89.169601 2673.919922 91.7528 2443.939941 92.394402 3363.860107 98.421799 2528.530029 104.307999 2940.51001 110.025002 24687.5 110.961998 2737.389893 111.019997 5657.620117 152.035004 3607.189941 200.057007 12556.599609 210.811005 5367.149902 243.061996 150295.0 302.161987 2931.580078 424.002991 2320.850098 END IONS BEGIN IONS TITLE=CCMSLIB00010126090 PEPMASS=131.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-asparagine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C[C@H](N)C(=O)O INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126090 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126090 SCANS=23654 58.0294 46274.0 66.236603 2416.070068 69.033997 2157.389893 70.029602 355279.0 70.180199 2065.600098 71.013603 22327.5 71.024803 103108.0 72.008904 135457.0 72.992599 3037.399902 73.317398 2237.850098 73.963799 2107.639893 85.040802 4474.339844 85.066399 2454.949951 86.024597 28217.5 87.045197 23347.400391 87.056297 5390.259766 92.387497 2964.439941 95.025101 187480.0 96.009201 9310.290039 104.075996 2548.449951 104.295998 2776.360107 111.019997 43536.0 113.028999 5909.180176 113.036003 428384.0 114.019997 725099.0 119.556999 2160.76001 126.82 2139.820068 131.035995 4538.819824 131.046005 130820.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126091 PEPMASS=353.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHLOROGENIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 INCHIAUX=CWVRJTMFETXNAD-JUHZACGLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126091 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126091 SCANS=23655 62.2714 2324.379883 69.641602 2775.870117 73.959801 2158.219971 82.406097 2522.280029 85.029602 2752.02002 92.386299 2508.27002 104.296997 2847.840088 121.456001 2240.570068 127.040001 2971.860107 135.044998 3720.939941 149.494995 2486.969971 161.024002 12042.799805 168.957993 3053.879883 173.044006 3558.110107 179.035004 10892.400391 191.056 799205.0 208.496994 3160.780029 208.516998 12810.799805 353.087006 53876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126092 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126092 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126092 SCANS=23656 58.1036 33969.300781 60.553699 34247.601562 61.219101 37511.300781 65.106003 31396.900391 66.762802 49425.398438 72.008904 24985600.0 82.424896 35616.699219 91.055496 530541.0 92.404099 57283.800781 93.034599 77607.203125 100.626999 35859.101562 103.055 1504270.0 118.067001 337621.0 119.050003 2145870.0 146.061996 421087.0 147.046005 69930600.0 161.813995 36285.601562 163.839996 72811.703125 164.072006 38355000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126093 PEPMASS=118.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Threonine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) INCHIAUX=AYFVYJQAPQTCCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126093 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126093 SCANS=23657 61.865501 2373.969971 72.008904 1353710.0 73.961304 2570.870117 74.024498 1841720.0 82.405701 3162.129883 92.389603 3452.919922 96.1922 2495.179932 104.296997 3356.110107 105.476997 2286.340088 117.928001 3269.899902 118.051003 338254.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126094 PEPMASS=131.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-Diaminopentanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126094 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126094 SCANS=23658 56.506302 2241.659912 66.287697 1783.689941 87.045197 23255.900391 92.390503 2457.919922 116.198997 1842.660034 117.203003 2018.209961 122.152 1984.150024 131.082993 292420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126095 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-ISOLEUCINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=AGPKZVBTJJNPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126095 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126095 SCANS=23659 52.005001 1965.640015 58.838902 2179.080078 61.8983 2168.340088 68.311897 2395.610107 68.604698 2552.679932 72.008797 3450.47998 92.404198 3288.909912 104.318001 2564.580078 118.694 2411.189941 130.087997 1983310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126096 PEPMASS=155.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,4-Dihydroxypyrimidine-5-carboxylic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cnc(O)nc1O INCHI=InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) INCHIAUX=ZXYAAVBXHKCJJB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126096 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126096 SCANS=23660 50.903198 326251.0 51.6679 315078.0 53.471199 334565.0 68.013802 76559200.0 73.982201 573759.0 74.501602 305754.0 76.077499 318737.0 82.429398 340976.0 92.411102 361659.0 111.019997 22870300.0 112.003998 5697780.0 136.261002 366711.0 155.009995 76621696.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126097 PEPMASS=140.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-histidinol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126097 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126097 SCANS=23661 55.2929 42410.101562 65.8218 45046.0 66.765701 47229.5 67.029701 983273.0 78.034599 66883.898438 80.037804 804326.0 81.045601 3153120.0 82.017097 52736.199219 93.045799 204962.0 105.045998 1779410.0 108.032997 80122.796875 109.760002 46586.398438 112.028 99870.601562 121.041 180746.0 122.071999 76781.703125 123.056 1766330.0 138.067001 4506320.0 140.082993 7223810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126098 PEPMASS=344.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cyclic gmp CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=ZOOGRGPOEVQQDX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126098 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126098 SCANS=23662 55.576698 10423.299805 61.645802 11060.700195 73.9795 13643.0 78.9589 433589.0 82.425201 12687.099609 92.409897 19424.0 96.969398 48207.398438 114.656998 10929.400391 133.016006 196936.0 135.688995 12081.400391 150.042007 1068070.0 258.812012 11881.0 344.040009 2832420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126099 PEPMASS=172.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminobenzenesulfonic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126099 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126099 SCANS=23663 58.062901 404580.0 60.146999 360114.0 78.314301 394918.0 79.957001 18454500.0 83.051201 452504.0 92.420502 451173.0 108.045998 4649200.0 118.708 540083.0 136.264008 433515.0 172.007996 230238000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126100 PEPMASS=345.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminobenzenesulfonic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126100 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126100 SCANS=23664 65.963699 2456.340088 67.486504 2198.73999 83.379997 2042.790039 92.421303 2359.879883 104.333 2681.179932 172.007004 63664.5 200.498993 2372.580078 262.234985 2743.300049 284.940002 5091.140137 END IONS BEGIN IONS TITLE=CCMSLIB00010126101 PEPMASS=383.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=S-adenosyl-L-homocysteine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126101 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126101 SCANS=23665 53.751801 83207.296875 62.1036 76707.703125 71.013397 350189.0 73.705299 87439.898438 74.990601 539601.0 86.990799 535378.0 134.046997 16805100.0 137.317001 87858.703125 147.011002 105266.0 158.011993 114930.0 176.037994 179126.0 181.492004 87814.296875 188.039001 961070.0 218.065002 99903.898438 248.059998 747976.0 256.415009 87108.898438 256.609009 86653.5 289.609009 89898.796875 383.11499 10278800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126102 PEPMASS=1048.78 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126102 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126102 SCANS=23666 87.539299 19439.099609 92.418999 21672.199219 126.904999 9871940.0 130.453995 20981.199219 166.800003 18127.300781 183.117004 19155.699219 214.246002 24460.699219 303.901001 21284.300781 322.957001 107615.0 379.95401 38147.300781 395.973999 29557.0 396.980011 23679.800781 424.645996 22317.800781 506.859009 2200950.0 523.885986 14991600.0 613.854004 18662.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126103 PEPMASS=523.886 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126103 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126103 SCANS=23667 65.342598 274759.0 70.207497 242153.0 72.008797 3363430.0 92.423203 314140.0 104.338997 370452.0 106.103996 239576.0 117.228996 226485.0 126.904999 49710700.0 128.507996 221890.0 153.414001 250744.0 217.981003 241822.0 253.421005 233988.0 264.514008 253362.0 272.415009 249825.0 413.154999 299827.0 506.859009 5196100.0 520.151978 305431.0 523.796021 533559.0 523.885986 15239600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126104 PEPMASS=559.863 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126104 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126104 SCANS=23668 50.948399 2268.22998 66.779404 3168.100098 77.880302 3152.209961 79.555801 2818.080078 87.647301 2692.139893 107.767998 2527.659912 113.926003 4642.290039 126.904999 36020.5 172.244003 2586.280029 175.671005 2364.959961 210.268997 2905.550049 216.770004 2978.52002 259.812012 2475.610107 263.033997 2624.52002 329.394989 2485.850098 332.993988 3068.699951 413.096985 2679.129883 416.949005 2762.120117 433.618988 2819.649902 464.539001 2681.179932 523.882996 25646.400391 535.481995 2647.290039 END IONS BEGIN IONS TITLE=CCMSLIB00010126105 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Aminolevulinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)CCC(=O)O INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126105 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126105 SCANS=23669 66.566597 47380.699219 82.741203 40469.5 84.008797 60460.800781 86.061203 250786.0 92.401398 47192.398438 112.040001 604866.0 130.050995 1114460.0 131.806 40004.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126106 PEPMASS=145.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-glutamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126106 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126106 SCANS=23670 58.0294 337331.0 65.575996 48805.5 67.0298 102391.0 72.008698 313179.0 72.992798 55614.699219 74.0243 583461.0 82.029503 258909.0 84.045303 1249400.0 86.024399 130965.0 89.213799 57693.699219 97.040802 121813.0 98.024498 85681.0 99.056503 207191.0 101.071999 562702.0 101.921997 66195.296875 102.238998 53293.101562 107.025002 308433.0 109.041 903721.0 109.049004 78631.0 118.681 57500.0 125.035004 538112.0 127.051003 3030740.0 128.035004 1383360.0 136.242004 72484.398438 145.061996 2044000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126107 PEPMASS=123.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Methylcatechol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ccc(O)c(O)c1 INCHI=InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3 INCHIAUX=ZBCATMYQYDCTIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126107 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126107 SCANS=23671 57.872799 97117.101562 63.608601 96167.898438 68.997902 408076.0 71.013298 244257.0 79.874702 96291.5 81.034103 190811.0 83.049896 234891.0 85.029404 582780.0 93.034401 418853.0 95.013702 240931.0 99.045097 975421.0 108.022003 11535500.0 109.028999 3144490.0 113.025002 187277.0 121.029999 155277.0 122.037003 34974300.0 123.045998 13988300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126108 PEPMASS=161.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-hydroxylysine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)CCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126108 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126108 SCANS=23672 58.4319 3911.169922 60.556301 5762.830078 70.029602 5918.330078 72.008797 34137.601562 72.045197 57882.699219 74.024597 7785.790039 80.5261 4446.77002 82.029999 5685.390137 84.045601 31167.699219 85.040604 7696.129883 95.061501 22914.699219 97.029503 7973.930176 97.040703 33566.800781 98.061302 7739.540039 99.044998 6063.589844 102.056 39628.601562 104.317001 7277.200195 109.514999 4838.189941 112.040001 30903.599609 113.071999 93254.703125 113.134003 4622.790039 115.087997 239796.0 117.102997 9266.990234 123.056999 6557.5 125.071999 137338.0 126.056 16212.299805 141.067001 137942.0 143.082993 379666.0 146.938995 5267.359863 148.240997 4341.209961 152.778 5047.620117 159.076996 92568.796875 160.891006 4831.410156 161.093002 2361810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126109 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,4-DIHYDROXYBENZOIC ACID CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11) INCHIAUX=YQUVCSBJEUQKSH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126109 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126109 SCANS=23673 59.246899 201941.0 66.7687 178781.0 81.034203 730794.0 91.018402 220662.0 104.325996 282365.0 105.001999 161097.0 108.022003 1689460.0 109.028999 107885000.0 153.018997 24705100.0 153.039993 263535.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126110 PEPMASS=533.186 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126110 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126110 SCANS=23674 51.057301 45124.300781 60.553398 52513.898438 66.759499 57923.199219 71.096603 45642.398438 82.416496 48346.898438 90.159203 48082.101562 92.401703 48502.699219 114.862 47834.699219 118.681 75905.398438 150.042007 1223840.0 162.358994 44889.398438 174.229996 48046.398438 176.057999 95822.601562 213.182007 98236.703125 214.014008 48621.601562 259.867004 51440.800781 266.088989 4640070.0 389.720001 52939.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126111 PEPMASS=266.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126111 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126111 SCANS=23675 62.997002 212275.0 68.664597 197394.0 70.913902 227988.0 82.422302 214321.0 92.3992 184831.0 104.314003 288604.0 107.036003 850853.0 108.019997 1288250.0 118.690002 264032.0 133.016006 5204660.0 150.042007 45845100.0 151.856003 255982.0 176.057999 4497020.0 210.695007 304868.0 210.714005 255824.0 253.716995 221960.0 261.347992 209513.0 266.089996 41289500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126112 PEPMASS=302.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126112 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126112 SCANS=23676 54.659199 2668.169922 68.754799 2552.97998 72.992996 10248.900391 77.643997 2753.409912 78.9188 16968.199219 80.580704 2269.320068 92.396004 2580.98999 92.403999 3175.73999 118.689003 3051.060059 126.564003 2859.090088 128.492004 2384.409912 142.473007 2765.409912 150.042007 39233.300781 176.059006 4470.120117 197.725006 2473.409912 202.085999 2671.699951 225.313004 2776.51001 266.088989 184526.0 301.888 61533.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126113 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salicylate///Bismuth Subsalicylate///Salicylate-sodium///Q4499058///SALICYLATE///Salicylic acid///salicylate///Sodium salicylate///Trolamine salicylate///salicylic acid///Magnesium salicylate///Trisalicylate-choline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccccc1O INCHI=InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=YGSDEFSMJLZEOE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126113 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126113 SCANS=23677 60.558102 72810.898438 61.7789 69233.796875 63.221298 74684.601562 65.0392 76768.601562 65.969002 77161.296875 80.7742 73858.0 82.428398 97529.398438 93.034599 40763900.0 113.336998 82939.398438 117.151001 77312.5 137.024002 10122400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126114 PEPMASS=207.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-kynurenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126114 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126114 SCANS=23678 50.606201 10884.799805 66.756203 13040.700195 67.886398 11441.299805 72.008904 111587.0 80.437401 11131.0 101.124001 11882.5 118.067001 124334.0 118.672997 15249.5 128.050995 221520.0 129.436996 11161.200195 131.037994 100836.0 144.046005 817086.0 146.061005 779156.0 146.074997 27488.900391 167.233002 12240.700195 172.041 118851.0 180.860992 11585.900391 190.031998 24654.400391 190.050995 664150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126115 PEPMASS=243.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126115 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126115 SCANS=23679 66.897102 103275.0 68.050301 108279.0 74.0065 450046.0 86.678497 101521.0 92.422401 133321.0 104.336998 114301.0 120.083 115687.0 122.098 583443.0 139.059006 179733.0 147.110992 103998.0 156.085007 900626.0 165.102997 476872.0 166.087006 3284120.0 197.091003 141402.0 199.091995 775575.0 200.074997 4972660.0 209.093994 533428.0 211.522003 148053.0 243.080994 17165800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126116 PEPMASS=487.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126116 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126116 SCANS=23680 86.926697 52190.398438 92.422401 67866.203125 104.336998 67872.703125 136.279999 70733.296875 200.074997 92991.796875 210.895996 122206.0 210.916 63866.0 221.990005 62752.898438 243.080994 1923360.0 243.108002 89037.203125 247.072006 55036.699219 267.10199 58990.5 306.187012 59440.699219 315.06601 61893.0 394.140991 56792.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126117 PEPMASS=167.997 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Cysteic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126117 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126117 SCANS=23681 71.013496 12386200.0 80.964996 26346900.0 86.024597 6425390.0 95.003304 131255.0 98.905602 129783.0 149.988007 144075.0 150.970993 17813800.0 154.138 139410.0 159.378006 140792.0 167.996994 38999700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126118 PEPMASS=190.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126118 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126118 SCANS=23682 66.763199 320540.0 75.344597 344163.0 82.423302 435188.0 84.045303 9199860.0 89.930496 325557.0 98.061096 10543600.0 100.040001 805055.0 104.316002 494347.0 112.041 5794530.0 142.050995 37537400.0 146.063995 495654.0 148.044006 53390700.0 190.054001 23368200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126119 PEPMASS=381.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126119 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126119 SCANS=23683 73.9776 8045.740234 88.4431 6618.27002 92.405899 9183.620117 104.319 9026.379883 158.020996 8395.370117 164.753006 7125.419922 190.054001 66253.601562 264.203003 7412.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010126120 PEPMASS=426.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Adenosine diphosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126120 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126120 SCANS=23684 53.326 6563.939941 54.7715 5453.330078 58.638599 5795.529785 63.235802 7443.279785 73.391701 6195.830078 76.996101 5926.120117 78.9589 626410.0 82.551697 6586.430176 96.969803 25128.5 104.255997 6224.220215 120.293999 5875.029785 134.046997 380131.0 139.362 6276.560059 158.925995 468060.0 193.078003 6597.450195 235.462997 6295.459961 267.031006 8100.52002 272.958008 55026.0 290.363007 6578.700195 290.970001 10407.400391 304.016998 15006.200195 328.04599 254241.0 346.054993 10182.700195 408.011993 87507.898438 426.02301 1215100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126121 PEPMASS=775.679 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-thyroxine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126121 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126121 SCANS=23685 72.009003 238268.0 73.853699 102138.0 73.991501 122024.0 118.716003 163532.0 126.904999 20312800.0 167.626007 121339.0 180.296997 140928.0 522.590027 133510.0 545.138977 143819.0 574.752014 253319.0 602.742004 140240.0 603.778992 1152850.0 758.64801 171954.0 775.679016 3627050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126122 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-hydroxyphenylacetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=XQXPVVBIMDBYFF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126122 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126122 SCANS=23686 50.3591 87389.5 55.982101 103642.0 56.4692 93822.398438 68.117699 86679.5 68.699699 101355.0 69.065598 101294.0 79.019203 84663.796875 79.055397 129288.0 79.690399 100605.0 81.034599 219276.0 93.034698 1017310.0 95.013496 101092.0 95.050201 546830.0 106.042999 923252.0 107.050003 27580800.0 108.022003 913004.0 121.028999 706552.0 123.044998 1773150.0 136.248001 104803.0 138.031998 183551.0 150.988998 183344.0 151.039993 8246080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126123 PEPMASS=264.952 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,3-Diphosphoglyceric acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](COP(=O)(O)O)OP(=O)(O)O INCHI=InChI=1S/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1 INCHIAUX=XOHUEYCVLUUEJJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126123 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126123 SCANS=23687 55.176701 1959.75 78.604698 1992.920044 78.9589 29076.199219 82.423897 2158.409912 83.346397 2059.550049 92.407097 2127.76001 104.320999 2736.860107 117.504997 2206.949951 158.925995 2901.199951 166.975006 178810.0 176.936005 27315.199219 184.983994 3057.0 196.938004 3494.320068 264.950989 12565.5 265.14801 12429.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010126124 PEPMASS=249.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126124 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126124 SCANS=23688 58.924599 2345.5 59.144402 2254.050049 64.800201 2512.159912 104.310997 2382.409912 124.007004 93484.398438 167.057007 3833.209961 212.201996 2257.169922 248.973007 1039640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126125 PEPMASS=124.007 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126125 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126125 SCANS=23689 64.969902 208977.0 79.957199 24935400.0 80.964699 193168.0 92.400398 121858.0 94.980904 165180.0 106.981003 648977.0 118.358002 123712.0 118.775002 124627.0 124.007004 34705800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126126 PEPMASS=361.163 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=protirelin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126126 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126126 SCANS=23690 50.602699 24857.199219 58.0294 416944.0 66.763603 44701.199219 67.0298 716343.0 82.029602 170478.0 82.423401 37863.800781 84.008797 32032.400391 84.166801 31437.199219 89.201797 31945.400391 92.408096 32453.0 93.045799 114564.0 96.0093 40261.101562 97.305603 32095.900391 104.316002 31357.599609 107.049004 48593.601562 108.056999 1332920.0 109.041 44208.898438 113.071999 396887.0 118.412003 27393.199219 118.692001 28282.800781 119.932999 30644.300781 123.056999 54926.199219 124.040001 360005.0 127.051003 622088.0 132.057007 1828870.0 135.056 298604.0 139.050003 52589.898438 144.056 42448.601562 152.082993 31327.800781 153.067001 140852.0 160.087997 121578.0 167.046005 2980640.0 167.966995 27605.699219 178.059998 29084.400391 179.046005 362677.0 186.069 32023.5 189.113998 194202.0 190.098999 62092.101562 192.076996 32836.898438 195.404999 32407.5 201.076996 38218.101562 203.093994 8416120.0 204.078003 203635.0 209.315002 98442.203125 215.093994 36217.0 219.089005 309835.0 233.104004 565039.0 247.084 5715370.0 263.11499 1325660.0 264.101013 53935.699219 265.092987 57783.199219 281.127014 45699.300781 318.158997 35188.199219 343.106995 40043.398438 343.152008 901025.0 361.162994 5405580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126127 PEPMASS=397.14 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=protirelin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126127 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126127 SCANS=23691 58.0294 192084.0 67.0298 223899.0 73.140297 39937.0 81.012497 35151.199219 82.423401 40073.699219 90.854301 34833.5 100.474998 39053.101562 108.056999 617783.0 121.041 38942.199219 124.040001 53970.101562 127.051003 219609.0 132.057007 816525.0 135.057007 62682.800781 136.100006 38568.398438 136.251007 56876.0 158.016006 49993.699219 159.516998 43717.699219 160.089005 39443.699219 167.046005 984379.0 178.289993 33623.300781 179.046005 189266.0 185.442001 39221.0 189.115005 49130.199219 203.093994 3013950.0 204.078003 79103.5 212.824997 44686.5 219.089005 71099.203125 233.104004 183156.0 247.084 2432170.0 247.113007 81719.398438 263.11499 555722.0 343.152008 349061.0 361.162994 10715900.0 397.139008 1183650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126128 PEPMASS=160.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Methyl-L-glutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126128 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126128 SCANS=23692 50.444302 13392.700195 59.600101 16217.400391 61.133999 12245.400391 70.898003 12984.0 77.375603 13740.099609 78.031502 12662.599609 82.4254 17310.900391 82.723297 11747.900391 85.029297 21557.300781 96.045197 17071.800781 98.061203 26950.5 101.024002 21834.099609 111.666 12519.599609 114.056 60798.898438 116.071999 2944030.0 119.531998 14648.099609 142.050995 3483350.0 160.061996 870928.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126129 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-METHYLGLUTARIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CC(=O)O)CC(=O)O INCHI=InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=XJMMNTGIMDZPMU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126129 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126129 SCANS=23693 59.3302 127686.0 83.049896 2003770.0 101.060997 27588600.0 104.328003 104954.0 127.039001 947076.0 136.253006 112999.0 144.097 108675.0 145.050995 3863840.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126130 PEPMASS=258.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-glucosamine 6-phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126130 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126130 SCANS=23694 59.0168 3577.120117 61.7687 3410.870117 73.115196 3148.629883 73.977097 4040.399902 78.958801 191129.0 78.963898 6724.290039 80.032898 3422.409912 84.949997 3893.280029 88.628998 3301.179932 92.6259 3457.620117 96.969597 580009.0 99.925797 4636.25 110.547997 3559.48999 117.236 3547.560059 118.684998 4108.200195 121.980003 3727.469971 129.106995 4034.01001 130.720993 3491.98999 133.764999 4004.5 138.981003 27137.900391 152.516006 3842.310059 158.940002 6988.990234 199.001999 111085.0 203.973007 4962.790039 209.903 13398.799805 239.869003 22682.5 240.026993 69605.296875 257.878998 8786.830078 257.945007 5422.419922 258.039001 162081.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126131 PEPMASS=310.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126131 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126131 SCANS=23695 51.4193 47950.699219 59.0135 686492.0 82.430298 62882.300781 84.880402 44243.300781 95.248199 51908.800781 97.684799 46770.101562 134.046997 1215290.0 201.139008 46901.5 209.197006 90679.398438 209.216995 116383.0 250.093994 306782.0 261.975006 48380.101562 308.444 54242.300781 311.848999 57304.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126132 PEPMASS=286.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126132 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126132 SCANS=23696 51.6674 2986.23999 59.0135 130128.0 70.3367 2661.399902 76.431396 2578.100098 79.957199 3294.26001 82.901604 2933.560059 89.401901 3191.439941 99.925499 3103.350098 104.331001 4629.759766 115.920998 6209.27002 116.928001 4738.890137 137.731003 2993.899902 141.936005 4757.02002 156.944 5249.129883 158.938995 16603.199219 166.054001 400895.0 171.436005 3383.850098 174.934006 12100.5 199.850998 25669.0 215.845001 16597.0 225.865997 6634.680176 225.979004 28960.199219 241.897003 4856.580078 244.039001 3098.340088 258.339996 3323.370117 285.225006 3259.01001 285.888 47477.398438 286.0 13236.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010126133 PEPMASS=250.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126133 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126133 SCANS=23697 51.5937 71858.601562 65.944 70563.296875 73.981903 83944.601562 134.048004 20663000.0 153.537003 80421.703125 199.862 69214.796875 249.977997 128502.0 250.095001 10609400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126134 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)ccc1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126134 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126134 SCANS=23698 53.714199 670001.0 54.266701 510748.0 57.034 706843.0 60.550701 714111.0 68.997902 1249950.0 69.034103 2735400.0 71.013496 3957070.0 75.876404 647208.0 79.018402 929709.0 81.0345 4442680.0 82.216202 661554.0 85.029404 19970200.0 92.398804 626173.0 94.417801 534892.0 95.013802 23269400.0 96.992897 1316670.0 99.009003 1033430.0 104.310997 686530.0 108.022003 70456400.0 109.029999 144006000.0 113.024002 2150840.0 118.684998 606936.0 123.009003 21180100.0 153.020004 100015000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126135 PEPMASS=402.995 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Uridine 5'-diphosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126135 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126135 SCANS=23699 78.958801 1147090.0 82.420799 19142.599609 96.969498 109730.0 102.977997 15981.799805 104.463997 16007.400391 109.518997 14861.0 111.019997 690971.0 114.995003 14813.400391 118.992996 13633.099609 151.563004 17346.5 158.925003 1164920.0 174.981003 24300.400391 176.936005 22358.400391 192.990997 31492.099609 272.957001 171870.0 290.968994 69583.203125 305.018005 281061.0 323.029999 19960.099609 384.984009 179786.0 402.994995 2276190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126136 PEPMASS=307.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)ccc1O INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126136 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126136 SCANS=23700 54.6665 2194.060059 59.5854 2311.27002 60.551701 2215.120117 71.686401 2355.580078 95.530098 2549.01001 104.309998 2457.780029 104.960999 2355.629883 116.929001 5077.589844 148.128998 2277.48999 209.975006 2411.790039 262.756012 2178.050049 END IONS BEGIN IONS TITLE=CCMSLIB00010126137 PEPMASS=172.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126137 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126137 SCANS=23701 50.719299 358349.0 58.029301 1728900.0 58.094299 362503.0 58.8349 409668.0 59.9823 370079.0 73.978104 407532.0 77.571602 410970.0 82.425903 617107.0 117.422997 474153.0 127.057999 401086.0 128.108994 5200520.0 130.087006 191366000.0 172.098007 30672600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126138 PEPMASS=345.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126138 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126138 SCANS=23702 61.654099 5063.890137 172.098999 12844.5 273.907013 6261.049805 292.386993 5611.410156 318.283997 5357.939941 328.803986 5184.549805 END IONS BEGIN IONS TITLE=CCMSLIB00010126139 PEPMASS=136.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-carboxy-1-methylpyridinium CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1 INCHIAUX=WWNNZCOKKKDOPX-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126139 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126139 SCANS=23703 56.2701 2268.350098 57.2173 2023.390015 60.547901 2452.919922 66.034599 21241.0 66.754601 2473.719971 73.967102 2543.040039 74.383598 2090.0 75.4655 2222.149902 76.019096 2687.469971 77.176598 2143.350098 82.414803 2209.169922 92.050499 39968.800781 99.925499 4338.200195 100.926003 9546.519531 106.193001 2355.610107 135.895004 580854.0 135.970993 3279.830078 136.016006 3109.060059 136.039993 20255.900391 136.233002 2543.280029 END IONS BEGIN IONS TITLE=CCMSLIB00010126140 PEPMASS=172.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-carboxy-1-methylpyridinium CollisionEnergy:102040 [M-H+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1 INCHIAUX=WWNNZCOKKKDOPX-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126140 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126140 SCANS=23704 50.098301 9948.219727 75.374901 9534.490234 82.174599 10843.099609 95.835197 10942.5 104.309998 11163.099609 104.595001 10684.799805 118.681999 17527.900391 122.025002 21788.400391 134.865997 66929.898438 136.862 54594.601562 171.830994 26418.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126141 PEPMASS=296.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126141 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126141 SCANS=23705 61.751499 20062.699219 73.964401 20768.099609 92.3899 29226.5 101.997002 19129.0 104.299004 22700.400391 107.036003 78553.296875 118.667 23757.199219 134.046997 6740060.0 136.223999 28129.300781 197.302002 23229.099609 210.354996 35400.898438 296.083008 1304650.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126142 PEPMASS=356.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126142 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126142 SCANS=23706 52.215401 25856.5 52.335499 25462.0 59.013302 127353.0 63.848999 28269.199219 64.620598 27882.099609 66.8563 26280.0 72.800003 32823.0 111.155998 28206.599609 134.046997 933076.0 162.770996 29680.800781 236.016006 30239.400391 275.484009 29678.5 296.082001 64184.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126143 PEPMASS=243.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126143 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126143 SCANS=23707 54.956902 5804.620117 63.668598 6084.109863 64.673599 5916.819824 67.016899 6993.680176 78.9589 2147080.0 96.969704 43709.5 97.367599 6889.540039 113.004997 6319.359863 136.255005 7698.029785 159.992004 6795.160156 179.352997 7082.859863 181.391998 6540.859863 190.679993 6624.509766 198.322998 6300.25 225.054001 11637.299805 243.063995 623907.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126144 PEPMASS=196.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=levodopa CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126144 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126144 SCANS=23708 54.976799 1795.589966 72.008904 47038.0 74.0243 11254.799805 92.415298 2245.48999 95.896797 2150.48999 103.0 2237.850098 103.695 2239.51001 104.329002 2786.02002 107.050003 8612.889648 109.029999 30405.0 121.028999 3567.25 122.037003 20624.900391 123.044998 14765.599609 124.015999 4626.200195 134.061005 10854.0 135.044998 203831.0 137.024002 16060.599609 150.056 4695.470215 152.072006 4598.450195 154.026993 12142.799805 158.029999 2262.949951 179.035004 89643.203125 196.061005 128679.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126145 PEPMASS=110.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc[nH]1 INCHI=InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) INCHIAUX=WRHZVMBBRYBTKZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126145 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126145 SCANS=23709 50.163799 77882.203125 66.034599 29078500.0 73.9935 84384.296875 82.238998 71711.101562 92.423302 118659.0 110.025002 2112590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126146 PEPMASS=215.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Mannose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 INCHIAUX=WQZGKKKJIJFFOK-QTVWNMPRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126146 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126146 SCANS=23710 54.102501 5084.259766 56.040001 4942.109863 73.985298 6568.049805 87.095901 5734.859863 92.418297 6089.560059 118.706001 6716.77002 167.628006 4861.839844 175.528 5463.029785 199.117004 6463.669922 214.914993 12711.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126147 PEPMASS=89.0244 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Mannose CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 INCHIAUX=WQZGKKKJIJFFOK-QTVWNMPRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126147 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126147 SCANS=23711 52.0798 1750.030029 52.548599 1650.52002 59.013302 9459.94043 63.116901 2140.919922 66.771599 2136.919922 66.845497 1857.359985 71.013496 14137.299805 73.986801 2004.900024 75.400299 2026.869995 87.0084 2461.560059 89.0242 109982.0 90.295998 1855.939941 END IONS BEGIN IONS TITLE=CCMSLIB00010126148 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Mannose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/m1/s1 INCHIAUX=WQZGKKKJIJFFOK-QTVWNMPRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126148 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126148 SCANS=23712 58.005699 2535.389893 59.013401 33267.0 66.770401 2231.439941 70.075203 1932.689941 71.013702 17167.5 71.145401 2309.969971 72.992897 3501.090088 78.959099 2681.379883 85.744499 2476.389893 89.0243 26245.5 92.412201 2520.669922 96.969498 11256.200195 101.024002 14142.700195 104.327003 2310.790039 113.025002 3021.649902 118.702003 2461.320068 118.981003 3073.689941 119.035004 11999.900391 122.893997 2628.199951 135.082993 2913.22998 136.266006 2293.459961 158.938995 7708.569824 165.417999 2006.209961 178.815002 55090.199219 178.843994 8170.399902 178.901993 28984.0 179.056 3200.97998 179.072006 24496.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126149 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126149 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126149 SCANS=23713 56.752701 23681.099609 81.034302 494106.0 82.434402 30014.800781 83.050003 3461980.0 101.060997 3505970.0 104.334 29902.900391 118.709999 31695.900391 127.040001 220022.0 135.966995 26009.5 145.037994 48408.5 145.050995 902225.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126150 PEPMASS=135.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=PHENYLACETIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1ccccc1 INCHI=InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) INCHIAUX=WLJVXDMOQOGPHL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126150 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126150 SCANS=23714 51.216301 9511.740234 55.7962 8482.650391 56.1409 8273.080078 65.097198 8529.099609 90.034103 10219.599609 93.034401 13805.599609 101.219002 8564.120117 106.042 60155.898438 107.050003 401839.0 108.022003 58958.300781 111.170998 9389.540039 117.033997 87299.5 121.028999 46116.199219 123.044998 50845.398438 133.029007 58495.199219 134.037003 1201950.0 134.865005 136097.0 134.895004 82950.296875 135.044998 1340530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126151 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126151 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126151 SCANS=23715 65.155502 327537.0 67.905998 308864.0 73.977203 298635.0 75.876198 353468.0 82.424103 387002.0 91.018898 5904480.0 92.404999 457903.0 107.038002 7269270.0 108.045998 240771008.0 152.035004 39774400.0 152.046005 362188.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126152 PEPMASS=146.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-glutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126152 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126152 SCANS=23716 50.109798 98835.296875 51.9687 97978.101562 53.568001 116913.0 63.474201 102553.0 64.917702 113577.0 85.0289 143925.0 101.024002 145196.0 101.830002 126632.0 102.056 24414300.0 104.299004 157969.0 126.593002 108759.0 128.035004 10823400.0 136.223999 130070.0 146.046005 4244130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126153 PEPMASS=426.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="adenosine 3',5'-bisphosphate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 INCHIAUX=WHTCPDAXWFLDIH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126153 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126153 SCANS=23717 58.6731 3513.459961 78.958801 204698.0 92.410301 4097.470215 96.969498 14784.599609 104.324997 4511.569824 104.332001 4229.410156 127.612999 3766.830078 131.302002 3711.52002 134.046997 327149.0 140.794006 3715.73999 158.925003 148612.0 211.001007 5987.899902 272.957001 8594.610352 290.967987 4125.319824 328.045013 163303.0 387.769012 3766.330078 408.010986 25269.699219 425.816986 7433.379883 426.022003 451094.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126154 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-3-Hydroxybutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](O)CC(=O)O INCHI=InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1 INCHIAUX=WHBMMWSBFZVSSR-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126154 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126154 SCANS=23718 59.013401 3654120.0 72.620201 33703.5 82.431297 35275.898438 103.040001 346159.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126155 PEPMASS=588.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ADP-glucose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 INCHIAUX=WFPZSXYXPSUOPY-ROYWQJLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126155 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126155 SCANS=23719 52.672401 4982.859863 73.181801 4342.669922 78.958702 555197.0 87.359802 4942.450195 96.969398 152544.0 104.324997 5419.529785 115.584 4501.379883 116.194 5541.580078 116.813004 5155.600098 120.970001 10911.5 134.046997 39892.101562 136.253006 6672.640137 138.979996 7883.72998 150.979996 11020.0 158.925003 57791.101562 176.936005 6005.209961 189.834 4961.160156 194.240997 5685.240234 211.001007 9514.299805 241.011993 277641.0 272.959015 32504.099609 320.97699 33172.0 328.045013 4921.220215 346.056 617054.0 408.013 44402.5 426.024994 8863.299805 435.158997 4791.120117 588.075989 579059.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126156 PEPMASS=146.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=O-acetyl-L-serine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC[C@H](N)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126156 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126156 SCANS=23720 55.038898 2047.699951 59.0135 246956.0 60.1115 2833.110107 70.029503 5844.569824 73.976303 3819.389893 74.024696 36062.199219 82.4235 2836.860107 84.045197 16117.799805 92.404701 3570.149902 98.024597 8853.129883 104.036003 3074.5 108.727997 2375.949951 116.035004 15013.400391 146.026001 4081.51001 END IONS BEGIN IONS TITLE=CCMSLIB00010126157 PEPMASS=115.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=maleic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C\C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1- INCHIAUX=VZCYOOQTPOCHFL-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126157 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126157 SCANS=23721 64.800598 183036.0 66.767502 233554.0 71.013496 33205900.0 73.835197 181625.0 92.410896 237034.0 96.041801 193901.0 104.327003 234604.0 115.003998 2163110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126158 PEPMASS=115.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fumaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C/C(=O)O INCHI=InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+ INCHIAUX=VZCYOOQTPOCHFL-OWOJBTEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126158 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126158 SCANS=23722 66.371498 33052.800781 66.772797 36621.699219 71.013496 788603.0 73.988297 33476.601562 101.273003 28792.699219 104.335999 36565.199219 113.008003 32914.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126159 PEPMASS=152.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dopamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126159 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126159 SCANS=23723 97.078796 11143.400391 122.037003 1008450.0 123.044998 188100.0 124.015999 266756.0 136.016006 70014.5 137.011993 14401.299805 137.024002 508498.0 152.072006 5891050.0 153.018997 43701.398438 154.026993 527610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126160 PEPMASS=108.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hypotaurine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)O INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126160 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126160 SCANS=23724 51.179199 17233.0 55.066101 21833.5 63.962101 6881580.0 64.969803 566111.0 73.972702 24304.400391 82.4189 25889.199219 88.240799 17670.0 92.405502 18201.400391 101.318001 17822.599609 108.012001 222010.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126161 PEPMASS=174.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Guanidinosuccinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126161 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126161 SCANS=23725 51.1175 35720.300781 51.4286 29321.800781 58.040699 146740.0 59.0135 43365.398438 65.321404 39382.601562 70.029701 69736.601562 71.013496 557370.0 73.973297 35671.699219 88.040298 7992130.0 92.824402 36994.199219 96.008499 49947.398438 99.210701 38224.800781 99.9086 42059.699219 104.317001 49152.199219 112.051003 62237.101562 113.036003 168115.0 114.019997 1610000.0 115.003998 1011240.0 118.683998 40360.300781 130.061996 180351.0 132.029999 8223650.0 135.869003 40530.398438 138.031006 63689.101562 143.921005 41313.199219 155.947006 55033.300781 156.042007 718167.0 174.052002 1281520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126162 PEPMASS=172.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126162 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126162 SCANS=23726 51.111301 313013.0 58.655602 296352.0 58.82 323097.0 76.035698 406074.0 83.038597 328040.0 91.298698 347482.0 92.405098 497445.0 104.314003 459714.0 119.719002 327291.0 128.050995 250206000.0 136.248001 369642.0 144.044998 4238700.0 146.061005 3490330.0 172.039993 27818400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126163 PEPMASS=187.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126163 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126163 SCANS=23727 58.029301 2096720.0 60.099701 190172.0 66.777702 175488.0 79.084198 164250.0 92.407402 170327.0 97.077103 328819.0 126.092003 744231.0 143.119003 7656740.0 145.098007 66564600.0 187.108994 15789900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126164 PEPMASS=375.225 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126164 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126164 SCANS=23728 50.367298 2625.689941 58.6866 2251.280029 67.461998 2226.810059 73.976997 2690.01001 82.342796 2306.360107 82.422699 2502.379883 104.317001 3077.719971 145.098007 10630.700195 187.108994 23084.099609 209.858002 9364.980469 END IONS BEGIN IONS TITLE=CCMSLIB00010126165 PEPMASS=223.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-dl-kynurenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126165 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126165 SCANS=23729 57.622299 22328.599609 58.097801 20178.400391 72.008698 251646.0 73.969704 39538.699219 92.396599 24855.0 104.309998 24094.900391 108.045998 183473.0 120.045998 112063.0 134.061005 318002.0 144.046005 318626.0 147.033005 586835.0 160.039993 203520.0 162.056 2244150.0 188.035004 556555.0 205.061996 47592.699219 206.046005 1196550.0 211.266998 46087.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126166 PEPMASS=175.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="D-Glucurono-3,6-lactone CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126166 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126166 SCANS=23730 56.817902 31878.599609 57.034199 160530.0 59.013599 140861.0 61.435902 30846.300781 71.013603 43722.898438 72.992897 249576.0 75.008698 50336.5 77.604698 29501.5 85.029404 2532670.0 95.013802 560771.0 103.003998 50725.300781 105.442001 32859.0 113.025002 2237080.0 115.920998 370931.0 156.945007 47143.0 174.934006 584198.0 175.097 262088.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126167 PEPMASS=144.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126167 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126167 SCANS=23731 58.0294 7119910.0 84.045303 1016440.0 98.061203 710188.0 100.077003 15682900.0 102.056 22019900.0 115.275002 181521.0 125.719002 168870.0 126.056 3173690.0 144.067001 6113190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126168 PEPMASS=211.001 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="D-Glucurono-3,6-lactone CollisionEnergy:102040" [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1 INCHIAUX=UYUXSRADSPPKRZ-SKNVOMKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126168 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126168 SCANS=23732 53.885601 2450.800049 58.9715 2519.409912 62.919201 2124.909912 73.971397 3011.179932 85.029198 37950.800781 92.400803 2126.540039 93.614304 2348.870117 95.013603 5316.589844 98.244003 2201.340088 103.003998 2956.530029 113.024002 127295.0 115.178001 2429.199951 138.990005 2499.129883 148.350006 2318.22998 156.705002 2295.110107 172.283997 2475.800049 173.328003 2515.090088 175.024994 12882.900391 211.001007 3747.280029 END IONS BEGIN IONS TITLE=CCMSLIB00010126169 PEPMASS=150.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126169 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126169 SCANS=23733 50.4548 9195.269531 59.976898 7894.509766 60.5793 8892.780273 63.181499 7786.569824 66.0093 64439.398438 66.788101 9132.259766 78.009399 13148.700195 82.040802 48802.601562 107.036003 326011.0 108.012001 16076.799805 108.019997 414266.0 122.060997 20232.199219 126.030998 465851.0 133.016006 3888630.0 150.042007 2050780.0 151.026001 70780.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010126170 PEPMASS=665.215 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Stachyose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 INCHIAUX=UQZIYBXSHAGNOE-XNSRJBNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126170 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126170 SCANS=23734 50.424599 2922.189941 54.552399 2628.929932 59.013302 21873.099609 71.013603 34126.601562 73.028999 3265.649902 73.969002 3176.659912 87.008598 16241.400391 89.0242 80174.0 93.142403 2782.129883 101.024002 47344.699219 107.539001 3095.870117 113.025002 24229.800781 118.681 4515.799805 119.035004 16212.700195 125.024002 4975.370117 142.647003 2938.100098 143.035004 18858.699219 161.046005 16003.5 179.056 75994.203125 190.559998 3134.48999 203.054993 4658.209961 221.065994 15773.400391 281.085999 3356.139893 323.100006 4007.649902 341.109009 38728.101562 383.118988 101653.0 443.141998 15996.700195 485.153992 24309.699219 489.257996 3566.820068 665.213989 167355.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126171 PEPMASS=701.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Stachyose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 INCHIAUX=UQZIYBXSHAGNOE-XNSRJBNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126171 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126171 SCANS=23735 55.4342 2716.719971 71.013199 4674.5 87.008904 3537.629883 89.024101 19519.699219 92.400398 3501.209961 92.758202 3161.98999 101.024002 15266.400391 113.025002 3542.75 161.044998 3519.459961 179.056 16533.300781 185.442993 3833.209961 341.109009 17387.0 383.118988 30849.5 539.132019 3463.73999 642.900024 3543.070068 665.215027 35834.300781 701.190979 57493.101562 END IONS BEGIN IONS TITLE=CCMSLIB00010126172 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=meso-Erythritol CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ INCHIAUX=UNXHWFMMPAWVPI-ZXZARUISSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126172 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126172 SCANS=23736 51.093201 14716.5 54.249699 13186.099609 55.9617 14199.599609 59.013599 99941.898438 66.772003 18152.400391 82.434303 16403.5 92.977303 64148.199219 99.987396 14884.299805 101.927002 11963.799805 104.330002 16569.400391 112.103996 13180.200195 112.931 14072.400391 116.929001 110261.0 118.703003 16552.099609 124.372002 12901.599609 136.966995 27989.800781 154.216995 15217.200195 161.320007 15627.700195 181.037003 22042.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126173 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=meso-Erythritol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4+ INCHIAUX=UNXHWFMMPAWVPI-ZXZARUISSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126173 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126173 SCANS=23737 55.018501 17000.5 58.005501 23317.699219 59.013401 325545.0 59.016399 16167.299805 66.771896 16916.699219 68.221397 14730.200195 71.013603 1424620.0 72.221497 14984.299805 72.992897 20918.099609 73.227402 16093.0 75.654503 14695.599609 79.957199 1182230.0 83.013702 27220.800781 87.008797 99192.296875 89.024399 362175.0 92.419601 19060.199219 101.025002 162134.0 104.329002 17633.699219 108.322998 16920.199219 120.997002 263377.0 121.028999 19089.699219 121.051003 35374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126174 PEPMASS=131.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ETHYLMALONIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C(=O)O)C(=O)O INCHI=InChI=1S/C5H8O4/c1-2-3(4(6)7)5(8)9/h3H,2H2,1H3,(H,6,7)(H,8,9) INCHIAUX=UKFXDFUAPNAMPJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126174 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126174 SCANS=23738 51.1292 84749.0 87.044998 2580780.0 104.914001 106876.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126175 PEPMASS=118.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-homoserine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126175 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126175 SCANS=23739 52.4282 52486.398438 52.648201 53672.699219 53.000198 47740.0 55.018398 222792.0 57.359402 61959.398438 66.787399 60940.800781 71.013603 83929.796875 72.008797 116654.0 72.045303 1330830.0 83.930496 54489.300781 84.983902 53850.601562 88.040604 196990.0 90.335197 62236.5 98.017601 108843.0 98.024803 2436070.0 99.008904 1707130.0 100.041 374534.0 101.319 61115.5 104.357002 83429.898438 116.035004 427864.0 118.042 123582.0 118.051003 3193690.0 118.733002 71902.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010126176 PEPMASS=278.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126176 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126176 SCANS=23740 51.558102 7146.209961 55.269199 8178.200195 56.182701 6966.660156 79.661301 7517.040039 92.401299 10269.5 104.310997 10099.900391 150.921997 8166.129883 208.272003 19260.099609 208.294998 18013.099609 242.076996 19425.5 279.725006 8633.769531 END IONS BEGIN IONS TITLE=CCMSLIB00010126177 PEPMASS=302.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126177 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126177 SCANS=23741 54.9977 6167.779785 63.761501 6183.47998 74.676903 7191.419922 78.9188 13864.700195 82.415497 6144.049805 82.424599 7224.779785 109.041 42044.5 110.036003 51219.5 136.253006 6916.580078 158.018997 7283.47998 191.001999 11016.400391 206.018997 6069.589844 242.078003 40665.898438 249.746002 6820.189941 266.593994 8004.790039 271.145996 6942.919922 301.890015 54242.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126178 PEPMASS=242.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126178 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126178 SCANS=23742 57.551498 225847.0 59.8424 212459.0 65.492302 212804.0 67.0298 1655980.0 73.972099 299320.0 81.0457 3075070.0 82.4216 281256.0 89.016502 215669.0 91.0299 1327060.0 95.024399 250077.0 104.316002 325143.0 109.041 29459600.0 110.036003 2195560.0 112.439003 214093.0 118.683998 224228.0 152.046005 3931980.0 158.013 263772.0 242.078995 6339210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126179 PEPMASS=535.154 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126179 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126179 SCANS=23743 82.419899 47179.101562 86.962402 45668.398438 92.400597 63423.699219 94.454102 46915.0 135.031006 734912.0 154.783997 50164.101562 158.013 44752.898438 209.809006 185669.0 220.688004 60496.300781 267.072998 2716550.0 269.319 44427.898438 417.204987 45458.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126180 PEPMASS=267.073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126180 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126180 SCANS=23744 52.365799 461694.0 60.553001 374516.0 82.420898 590886.0 92.403397 410699.0 104.315002 473541.0 118.688004 429501.0 135.031006 57485200.0 167.677002 369655.0 172.354004 412069.0 208.190994 1998510.0 208.307007 390977.0 267.074005 91501600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126181 PEPMASS=303.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126181 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126181 SCANS=23745 66.758698 2773.379883 69.682899 2150.300049 82.419502 2881.080078 118.68 2335.530029 135.031006 15931.0 158.009003 2646.570068 185.442993 2559.840088 209.753998 4813.419922 267.074005 44186.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126182 PEPMASS=194.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Glucosaminic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 INCHIAUX=UFYKDFXCZBTLOO-TXICZTDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126182 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126182 SCANS=23746 54.041599 59917.398438 58.0056 124437.0 59.013401 1867670.0 68.013901 977501.0 70.029503 326838.0 71.013496 321788.0 72.008698 341957.0 72.992798 99771.398438 74.024399 16264000.0 84.045303 88847.5 86.024597 3648080.0 89.0242 837594.0 92.414902 68761.601562 96.045197 99184.296875 98.024696 934970.0 101.024002 658281.0 128.035004 1481510.0 136.259003 85824.796875 158.031998 122458.0 158.046005 1166330.0 176.056 253940.0 194.067001 5544390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126183 PEPMASS=102.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Formylglycine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=CO INCHI=InChI=1S/C3H5NO3/c5-2-4-1-3(6)7/h2H,1H2,(H,4,5)(H,6,7) INCHIAUX=UGJBHEZMOKVTIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126183 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126183 SCANS=23747 56.342602 37237.601562 58.029301 342763.0 62.748001 39157.898438 71.703598 44457.101562 72.008698 171295.0 74.024399 737823.0 75.468399 37918.300781 87.671997 40599.199219 98.572899 37363.199219 102.019997 1484340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126184 PEPMASS=157.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Dihydroorotic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CC(O)=NC(O)=N1 INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126184 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126184 SCANS=23748 50.949799 67141.203125 70.029503 4326720.0 71.013496 115009.0 71.024803 711730.0 73.991096 64902.199219 74.664597 72324.898438 82.407997 104695.0 85.291801 69536.203125 86.024696 124324.0 96.009102 178147.0 111.472 75270.203125 113.036003 14577400.0 114.019997 2717460.0 114.028 142304.0 120.856003 78817.898438 132.335999 71625.296875 140.488998 80383.601562 157.026001 1321420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126185 PEPMASS=315.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Dihydroorotic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CC(O)=NC(O)=N1 INCHI=InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1 INCHIAUX=UFIVEPVSAGBUSI-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126185 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126185 SCANS=23749 60.017399 8217.790039 67.842201 9632.120117 82.973396 8979.099609 113.036003 40703.800781 157.024994 158865.0 185.414001 8383.75 214.080002 10802.5 225.011993 8549.150391 227.074005 9579.570312 236.550003 8464.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126186 PEPMASS=346.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenosine 5'-monophosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126186 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126186 SCANS=23750 52.737202 7149.450195 53.709301 7483.799805 61.209202 7387.109863 66.7658 7467.839844 77.767502 8331.589844 78.958801 77969.898438 92.407501 7890.700195 95.075996 7327.080078 95.099503 7569.140137 96.969398 36094.101562 104.320999 8608.209961 143.643997 8611.519531 166.054001 523898.0 187.147003 8253.629883 211.001007 8614.370117 220.707001 9042.160156 286.078003 162288.0 346.056 78112.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010126187 PEPMASS=182.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=epinephrine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC[C@H](O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 INCHIAUX=UCTWMZQNUQWSLP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126187 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126187 SCANS=23751 59.890701 6509.089844 63.5173 6109.620117 79.948402 5832.080078 82.420998 7172.810059 92.404602 7599.189941 104.309998 9476.75 109.028999 15538.0 121.029999 9911.230469 122.027 10676.700195 122.037003 291937.0 123.044998 33171.898438 124.015999 69049.296875 135.044998 33092.898438 136.016006 10414.400391 137.024002 130307.0 149.048004 288645.0 153.020004 8239.160156 154.026993 142954.0 162.056 36993.0 163.063995 7646.580078 164.072006 3568480.0 182.082001 300716.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126188 PEPMASS=88.0404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=beta-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC(=O)O INCHI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126188 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126188 SCANS=23752 59.013302 69527.601562 59.094601 3588.840088 60.008598 5827.859863 65.479698 3481.639893 66.273102 3759.139893 71.013496 6109.600098 88.040199 196776.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126189 PEPMASS=567.144 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126189 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126189 SCANS=23753 50.659901 11049.200195 54.206902 16292.0 56.077499 12789.900391 66.491302 12079.0 66.769302 12952.299805 68.629898 11222.0 70.935303 11618.0 92.415703 17605.199219 104.323997 12682.700195 123.121002 12668.0 151.026001 374182.0 172.451996 13192.200195 209.363007 55071.601562 241.820007 14385.799805 283.069 610758.0 329.695007 13414.799805 END IONS BEGIN IONS TITLE=CCMSLIB00010126190 PEPMASS=283.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126190 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126190 SCANS=23754 75.678299 57032.101562 80.337196 46493.101562 82.426598 88067.296875 84.295403 56501.898438 85.948196 49871.800781 92.413101 52403.300781 106.889999 59222.0 108.019997 108641.0 139.598007 64098.300781 151.026001 20526600.0 158.024994 72991.101562 196.449005 59539.101562 210.766998 126160.0 232.462006 54929.0 283.067993 8529200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126191 PEPMASS=173.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Octanedioic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCC(=O)O INCHI=InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) INCHIAUX=TYFQFVWCELRYAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126191 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126191 SCANS=23755 57.0341 1258170.0 57.139801 191177.0 60.559799 180720.0 73.981598 283088.0 75.292397 219580.0 79.131798 176580.0 82.428101 227041.0 83.050003 4588100.0 95.0504 211179.0 104.324997 211570.0 109.066002 841615.0 111.082001 76012496.0 129.091995 4498260.0 136.860992 212739.0 155.072006 244389.0 173.082001 42297000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126192 PEPMASS=144.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Guanidinobutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(=O)O INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126192 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126192 SCANS=23756 61.886501 17692.400391 82.426201 31257.099609 83.061203 241827.0 84.045197 76329.296875 88.505798 15352.099609 92.406502 16602.5 94.1101 17836.699219 102.056 4062840.0 106.059998 15269.700195 113.162003 16372.099609 119.968002 15456.299805 127.052002 21235.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126193 PEPMASS=213.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Gulonolactone CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126193 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126193 SCANS=23757 57.0341 2355.75 65.369797 2487.879883 69.522697 2043.910034 71.013397 2297.080078 82.4384 3573.070068 88.645203 2266.719971 89.0242 5370.040039 99.009102 3100.649902 104.331001 2287.23999 118.709999 2232.209961 128.016006 2577.189941 129.018997 14499.900391 145.987 2456.620117 159.029999 2603.030029 177.039993 123109.0 212.865005 3835.080078 213.018997 3561.5 213.147995 2717.27002 END IONS BEGIN IONS TITLE=CCMSLIB00010126194 PEPMASS=177.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Gulonolactone CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2-,3+,4-,5+/m0/s1 INCHIAUX=SXZYCXMUPBBULW-SKNVOMKLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126194 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126194 SCANS=23758 57.0341 1454940.0 58.0056 375215.0 59.013401 5267370.0 66.772102 88234.296875 68.519897 84582.5 68.997902 173541.0 69.034401 107952.0 71.013603 4131570.0 72.992798 893351.0 74.988297 86551.703125 75.008598 2124860.0 83.013802 609474.0 85.029404 1646290.0 87.008698 830647.0 89.024399 6835760.0 97.0298 120554.0 99.008698 840280.0 101.025002 296394.0 104.329002 102688.0 111.009003 1635560.0 113.025002 457056.0 117.018997 406496.0 129.018997 3423740.0 129.029999 159918.0 131.035004 174562.0 139.645004 88600.5 141.018997 1108550.0 158.044006 97651.703125 159.029999 656861.0 177.039993 3129480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126195 PEPMASS=140.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminoethyl dihydrogen phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCOP(=O)(O)O INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126195 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126195 SCANS=23759 50.060799 2826.47998 58.624802 2693.25 59.812 2922.97998 62.214802 3007.860107 70.984398 3364.449951 77.685303 3509.219971 78.9589 973845.0 86.608704 3319.389893 105.629997 2959.780029 118.664001 5354.180176 139.903 5077.049805 140.011993 35683.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126196 PEPMASS=179.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Methionine sulfoximine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126196 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126196 SCANS=23760 54.160599 22430.400391 60.974998 95580.203125 61.9701 1858440.0 70.920197 23317.300781 76.938698 21633.699219 78.001701 10549900.0 78.047501 23661.599609 100.040001 41374.601562 101.563004 23021.300781 152.643997 22815.699219 172.932007 21112.0 179.050003 310854.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126197 PEPMASS=140.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminoethyl dihydrogen phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCOP(=O)(O)O INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126197 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126197 SCANS=23761 63.9221 3587.73999 66.171204 2424.570068 66.7052 2930.120117 78.958801 1358470.0 80.208298 2682.919922 80.933098 3151.409912 92.408501 3596.580078 104.319 3407.22998 117.718002 3275.389893 137.294998 3284.52002 140.011993 46013.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126198 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Xylose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1OC[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 INCHIAUX=SRBFZHDQGSBBOR-IOVATXLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126198 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126198 SCANS=23762 76.969902 7428.180176 94.980499 3371.120117 104.334999 2501.820068 144.733002 2048.959961 148.973007 3023.899902 149.059998 2670.610107 END IONS BEGIN IONS TITLE=CCMSLIB00010126199 PEPMASS=185.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Xylose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1OC[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5?/m1/s1 INCHIAUX=SRBFZHDQGSBBOR-IOVATXLUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126199 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126199 SCANS=23763 56.887798 2124.22998 59.013302 10637.400391 66.644402 2494.409912 73.966797 2219.219971 79.957001 15262.799805 80.151802 2365.790039 94.803101 2035.050049 94.980904 3792.550049 96.960098 301182.0 99.925697 2877.73999 103.040001 10377.599609 104.333 2610.929932 115.920998 4495.350098 117.929001 2762.159912 118.709999 2430.709961 122.975998 43390.800781 136.266998 2689.0 141.091995 5396.629883 152.604004 2165.98999 158.042007 2311.300049 167.014999 2449.51001 184.876999 3208.310059 185.013 658550.0 185.028 40604.800781 185.117004 5465.890137 END IONS BEGIN IONS TITLE=CCMSLIB00010126200 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Arabinopyranose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1OC[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4+,5?/m0/s1 INCHIAUX=SRBFZHDQGSBBOR-HWQSCIPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126200 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126200 SCANS=23764 52.935902 1865.040039 57.321602 2250.610107 61.039001 1814.0 67.522598 1878.790039 72.046303 1802.699951 73.987297 2286.610107 80.438004 1947.339966 92.420799 2691.300049 122.880997 1786.52002 END IONS BEGIN IONS TITLE=CCMSLIB00010126201 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Lyxopyranose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1OC[C@@H](O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4+,5?/m1/s1 INCHIAUX=SRBFZHDQGSBBOR-AGQMPKSLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126201 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126201 SCANS=23765 52.429401 2126.080078 59.013401 2516.840088 71.050903 2019.420044 71.123497 2194.370117 76.970001 4040.97998 79.655998 2394.360107 94.980499 4323.160156 96.595802 2617.580078 148.973007 2589.610107 END IONS BEGIN IONS TITLE=CCMSLIB00010126202 PEPMASS=308.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetylneuraminic Acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIAUX=SQVRNKJHWKZAKO-LUWBGTNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126202 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126202 SCANS=23766 59.7206 96558.398438 62.750198 87871.5 87.008698 18817500.0 98.061302 1555580.0 100.041 141824.0 101.024002 161108.0 119.035004 1158340.0 170.046005 3390010.0 170.061996 161502.0 308.097992 847411.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126203 PEPMASS=116.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-norvaline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126203 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126203 SCANS=23767 51.1828 43137.398438 92.413696 49017.0 116.071999 7857150.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126204 PEPMASS=343.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-dehydroshikimate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1 INCHI=InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 INCHIAUX=SLWWJZMPHJJOPH-PHDIDXHHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126204 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126204 SCANS=23768 51.7971 2249.110107 59.474201 2347.050049 68.820602 1978.329956 72.477501 2501.47998 74.8172 2058.939941 92.411797 2478.669922 104.141998 2168.600098 104.321999 3646.98999 118.694 2228.639893 123.057999 2204.27002 158.029007 2125.580078 178.320999 2113.129883 217.623993 2927.409912 236.220001 2836.050049 241.307007 2235.860107 END IONS BEGIN IONS TITLE=CCMSLIB00010126205 PEPMASS=171.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-dehydroshikimate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1 INCHI=InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 INCHIAUX=SLWWJZMPHJJOPH-PHDIDXHHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126205 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126205 SCANS=23769 59.0135 140976.0 65.039299 1634790.0 67.018501 509304.0 69.034302 1157190.0 71.013397 1044970.0 71.049896 133427.0 80.341599 87218.898438 81.034401 3194410.0 81.304802 87343.203125 83.049896 99961.898438 85.029404 161442.0 92.412903 99485.898438 95.013802 315554.0 97.029503 142472.0 99.045097 807754.0 100.891998 82711.796875 108.022003 791737.0 109.029999 19185800.0 111.009003 569433.0 113.025002 91907.898438 125.024002 135164.0 127.040001 24720000.0 131.123001 89146.898438 143.035004 1574110.0 171.029999 4121590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126206 PEPMASS=187.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-Hydroxy-2-naphthoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2c1O INCHI=InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) INCHIAUX=SJJCQDRGABAVBB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126206 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126206 SCANS=23770 57.702202 588560.0 60.948101 604932.0 66.931099 637687.0 80.994499 668015.0 81.2677 628908.0 81.501602 632592.0 83.339104 588107.0 92.416801 864130.0 93.6772 658199.0 118.703003 802294.0 120.796997 667915.0 136.264008 614218.0 143.050003 305340000.0 171.673996 747018.0 187.039993 170946000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126207 PEPMASS=690.508 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DIPALMITOYL CEPHALIN CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42) INCHIAUX=SLKDGVPOSSLUAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126207 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126207 SCANS=23771 55.9674 3132.600098 66.890701 2874.959961 73.983597 3980.97998 76.757202 3185.189941 78.958504 13790.400391 82.432098 4188.459961 100.849998 3593.540039 104.328003 4757.319824 118.702003 6249.950195 136.264008 4639.779785 140.011993 19199.900391 196.039001 14311.099609 210.985001 6776.77002 231.735992 3157.719971 255.233002 782878.0 434.270996 4863.290039 452.278992 26686.699219 546.52002 3825.320068 690.507996 343743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126208 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Rhamnose CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-JFNONXLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126208 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126208 SCANS=23772 51.679699 1869.329956 82.433296 2115.860107 119.012001 4208.799805 119.399002 1896.02002 136.264008 2219.939941 139.018005 2755.72998 158.033997 2908.800049 159.024002 12411.799805 163.001999 3282.26001 184.460007 1945.680054 203.014008 9169.889648 204.962006 2500.219971 223.028 22859.5 223.132996 3016.070068 END IONS BEGIN IONS TITLE=CCMSLIB00010126209 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Rhamnose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3-,4+,5+,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-JFNONXLTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126209 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126209 SCANS=23773 51.437801 9320.879883 58.005699 23647.800781 59.0135 222957.0 66.764801 12526.900391 71.013802 58731.699219 72.993202 19658.300781 76.969902 17394.599609 82.425201 11256.099609 85.029602 41545.300781 89.0243 14775.700195 92.410797 9676.959961 104.32 10688.200195 118.688004 10127.099609 118.926003 41322.601562 139.636993 8305.480469 140.789001 10384.099609 142.925995 11618.299805 144.996994 41448.601562 158.029007 13878.5 162.932007 15035.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126210 PEPMASS=163.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Fucose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m0/s1 INCHIAUX=SHZGCJCMOBCMKK-DHVFOXMCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126210 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126210 SCANS=23774 58.0056 4581.77002 59.013401 19327.599609 60.374901 1951.099976 69.897202 2023.619995 71.013603 25598.400391 72.992699 4281.600098 79.957001 4510.990234 82.435799 2902.669922 85.028999 1942.280029 87.008904 3075.639893 89.023903 8455.509766 92.422302 2059.919922 94.980598 2100.560059 104.333 2649.389893 106.188004 2244.040039 116.919998 10888.200195 116.929001 2185.209961 118.711998 2230.590088 118.924004 13238.900391 118.991997 3046.25 119.050003 2211.050049 121.769997 2017.040039 136.270996 2414.189941 142.923996 3284.870117 162.839996 8584.830078 162.891998 12582.799805 162.916 3975.350098 162.931 8601.94043 163.003006 3757.52002 END IONS BEGIN IONS TITLE=CCMSLIB00010126211 PEPMASS=487.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=CHEBI:49086 CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126211 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126211 SCANS=23775 54.928001 2158.780029 64.149101 2473.689941 73.983398 2417.870117 78.958801 68691.398438 90.6315 2554.790039 92.413803 3102.050049 96.969597 24945.099609 110.036003 34739.5 110.985001 20838.599609 122.985001 12279.900391 150.979996 3547.360107 158.925003 4071.399902 172.940994 3073.870117 200.160995 2522.209961 304.033997 39393.199219 336.061005 35664.300781 428.026001 108461.0 487.097992 27788.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010126212 PEPMASS=306.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glutathione CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126212 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126212 SCANS=23776 58.0294 38934.5 61.3466 17599.199219 64.956497 19658.099609 69.379501 19310.5 73.980797 30029.900391 74.0243 242859.0 86.024498 137466.0 90.001602 25096.699219 99.056503 196161.0 101.071999 25060.5 120.205002 23160.300781 127.051003 26000.5 128.035004 871584.0 135.056 30158.5 141.067001 50893.601562 142.945007 21208.400391 143.046005 1365160.0 145.061996 40295.601562 146.046005 119305.0 148.197006 20330.199219 153.067001 106156.0 160.007996 469847.0 166.098999 41830.0 167.046005 100033.0 167.082993 33991.199219 171.078003 22608.0 177.035004 158096.0 179.046005 333558.0 184.529999 25280.5 185.057007 37724.0 197.057007 74486.5 210.089005 374153.0 210.274002 19794.199219 210.843994 23802.5 210.863998 27305.099609 228.098999 27578.699219 242.078995 43200.101562 248.171997 20680.900391 254.078995 567101.0 272.088989 740168.0 288.06601 147555.0 303.027008 24008.0 306.076996 1123700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126213 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126213 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126213 SCANS=23777 52.552399 40055.300781 67.495201 36661.300781 84.081703 71349.796875 100.306999 51603.800781 104.315002 54967.101562 118.691002 57366.199219 130.087006 10176600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126214 PEPMASS=338.989 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="D-fructose-1,6-diphosphate CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H14O12P2/c7-4-3(1-16-19(10,11)12)18-6(9,5(4)8)2-17-20(13,14)15/h3-5,7-9H,1-2H2,(H2,10,11,12)(H2,13,14,15)/t3-,4-,5+,6?/m1/s1 INCHIAUX=RNBGYGVWRKECFJ-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126214 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126214 SCANS=23778 55.935001 1867.449951 78.9589 28293.800781 96.959602 4604.600098 96.969704 164617.0 107.678001 2414.860107 109.489998 2260.129883 113.994003 2225.649902 130.561996 2260.659912 136.013 2172.75 136.210007 3313.5 138.981003 4644.680176 143.035004 2217.550049 150.981003 4692.839844 158.925003 4408.540039 168.992004 4846.549805 176.936005 11527.200195 178.619003 2439.139893 217.483994 2233.709961 223.001007 2573.459961 241.011993 26653.099609 256.907013 3999.870117 278.924988 3572.909912 320.859985 5150.069824 338.869995 16154.5 338.98999 58639.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126215 PEPMASS=195.988 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-selenomethionine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[Se]CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=RJFAYQIBOAGBLC-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126215 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126215 SCANS=23779 52.154701 6169.359863 75.705498 6968.830078 79.916901 31785.900391 92.407997 7626.959961 94.940598 2422610.0 104.32 10155.799805 158.014008 7443.069824 164.466003 7548.379883 195.988998 7751.040039 END IONS BEGIN IONS TITLE=CCMSLIB00010126216 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=gluconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 INCHIAUX=RGHNJXZEOKUKBD-SQOUGZDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126216 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126216 SCANS=23780 50.6721 58461.398438 51.311199 53920.800781 57.0341 125909.0 59.013401 561487.0 71.013496 421334.0 72.992599 355149.0 75.008499 6163870.0 83.013901 74481.796875 85.029404 485304.0 86.124603 66547.601562 87.008598 1150530.0 87.045197 58679.601562 89.0242 555553.0 99.008904 1208510.0 99.260696 56798.199219 101.025002 93769.0 104.308998 61928.199219 129.018997 4865800.0 136.240005 58576.199219 144.134995 72469.101562 159.029999 351858.0 177.041 560819.0 185.440002 66348.0 195.050995 7996730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126217 PEPMASS=195.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=gluconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1 INCHIAUX=RGHNJXZEOKUKBD-SQOUGZDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126217 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126217 SCANS=23781 57.0341 475850.0 59.013401 1067020.0 60.561798 104170.0 68.998001 150913.0 71.013496 830838.0 71.474403 129338.0 72.992699 492504.0 73.981598 125391.0 75.008499 13035800.0 82.4291 112630.0 84.021301 123313.0 85.029404 962303.0 87.008598 3162220.0 89.0242 1105490.0 90.809402 129785.0 92.410698 156580.0 99.008797 2239820.0 101.025002 242710.0 104.842003 102308.0 107.015999 104327.0 129.018997 10768400.0 136.264008 114267.0 150.113998 108053.0 158.031006 163270.0 159.029999 789572.0 177.041 1236140.0 185.466003 131819.0 195.050995 17931000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126218 PEPMASS=188.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126218 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126218 SCANS=23782 58.0294 1375100.0 59.013401 6868330.0 66.6231 176187.0 66.772697 176986.0 84.045403 260748.0 96.488197 180829.0 98.423698 172673.0 100.040001 394814.0 100.077003 2954350.0 101.959999 185075.0 102.056 14925300.0 104.332001 202410.0 118.707001 224664.0 126.056 1449060.0 128.035004 18532200.0 142.205002 180721.0 144.067001 7842410.0 146.046005 2589190.0 156.276001 173885.0 170.046005 5473460.0 170.061005 270029.0 188.056 6657310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126219 PEPMASS=929.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126219 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126219 SCANS=23783 73.979698 4249.580078 74.024597 74390.898438 82.430397 6373.589844 86.0467 3520.659912 163.731003 4695.330078 213.330002 3959.469971 304.300995 4002.01001 422.231995 4310.930176 464.300995 811293.0 594.281982 4004.659912 929.606995 8869.549805 END IONS BEGIN IONS TITLE=CCMSLIB00010126220 PEPMASS=464.302 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126220 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126220 SCANS=23784 57.619202 101215.0 61.210499 87877.796875 66.768898 114807.0 72.213303 74654.0 73.980797 80685.101562 74.024498 6364430.0 82.432404 96477.203125 91.428001 82478.5 92.413902 93149.796875 97.657799 80962.601562 119.763 90579.898438 128.548996 90512.703125 131.897995 83278.796875 158.039993 91699.5 210.845001 199454.0 219.322006 107228.0 282.226013 88337.398438 296.342987 88189.898438 385.209015 103394.0 400.286011 128175.0 402.302002 639255.0 464.300995 25619200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126221 PEPMASS=363.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homovanillic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126221 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126221 SCANS=23785 73.978203 3426.149902 100.606003 2734.969971 165.455002 2742.919922 185.453995 2947.159912 199.328995 2775.909912 271.356995 2456.280029 323.955994 3124.27002 354.958008 2911.969971 363.096985 3633.469971 END IONS BEGIN IONS TITLE=CCMSLIB00010126222 PEPMASS=105.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Glyceric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)CO INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126222 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126222 SCANS=23786 59.013302 1352910.0 72.992798 5717710.0 75.008499 721364.0 81.017403 48599.398438 93.567497 52351.398438 99.336403 66540.898438 103.003998 64238.101562 104.306 64239.300781 105.018997 5929090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126223 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Homovanillic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CC(=O)O)ccc1O INCHI=InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12) INCHIAUX=QRMZSPFSDQBLIX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126223 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126223 SCANS=23787 66.767799 85172.0 82.428101 87577.796875 95.050003 88000.601562 105.035004 106462.0 107.050003 359507.0 121.028999 1177840.0 122.037003 3010900.0 122.046997 130806.0 123.044998 562532.0 124.016998 604832.0 129.731995 87752.101562 136.016006 716667.0 136.052002 83342.796875 137.024002 986268.0 137.061005 11109500.0 154.026993 1154310.0 158.841995 76775.101562 166.028 92003.796875 168.042999 109976.0 169.494003 75633.5 181.050003 2386450.0 181.067001 133752.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126224 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Amino-5-hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)cc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) INCHIAUX=QPEJHSFTZVMSJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126224 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126224 SCANS=23788 50.011902 71616.703125 54.1488 79235.398438 66.034401 184117.0 67.018799 117731.0 69.480904 89179.0 73.254997 73825.898438 94.029602 163196.0 104.327003 137568.0 108.044998 34447100.0 112.948997 83992.203125 118.697998 102670.0 124.040001 101389.0 127.323997 94002.398438 140.300995 75354.5 142.444 71037.0 149.496002 87439.398438 152.035004 9139360.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126225 PEPMASS=124.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(2-Aminoethyl)phosphonic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCP(=O)(O)O INCHI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=QQVDJLLNRSOCEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126225 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126225 SCANS=23789 52.300999 2141.290039 66.755798 2293.090088 66.760002 1975.619995 78.958801 168387.0 94.990303 10318.299805 104.309998 2723.820068 106.007004 2275.48999 106.989998 16713.199219 123.902 2954.830078 123.969002 9660.889648 124.016998 125612.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126226 PEPMASS=88.0404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=QNAYBMKLOCPYGJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126226 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126226 SCANS=23790 61.141102 18189.800781 61.6115 22792.199219 66.760498 22421.900391 77.384499 25774.400391 82.421898 21285.400391 88.040298 3245560.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126227 PEPMASS=88.0404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126227 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126227 SCANS=23791 54.320301 23232.599609 73.954102 24775.699219 82.3993 31713.699219 88.040398 3382250.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126228 PEPMASS=203.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126228 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126228 SCANS=23792 60.5177 39663.699219 60.5546 37800.800781 72.008797 1681350.0 74.024498 1397630.0 74.696602 42648.601562 82.419601 58323.199219 92.402496 46987.101562 109.031998 43703.300781 116.051003 5019360.0 118.688004 45499.199219 130.065994 62743.300781 142.065994 1347850.0 142.100998 43038.699219 157.076996 69072.0 159.093002 1631900.0 159.106995 70125.898438 161.048004 52146.601562 186.056 344715.0 203.082993 6724740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126229 PEPMASS=178.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126229 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126229 SCANS=23793 66.771698 366081.0 68.976601 342779.0 82.432098 509503.0 102.035004 428416.0 104.323997 486046.0 107.308998 395937.0 132.044998 1482100.0 134.061005 57711200.0 158.039993 425670.0 178.050995 32793400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126230 PEPMASS=357.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126230 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126230 SCANS=23794 52.870701 4951.600098 54.177502 5411.160156 61.0093 4863.060059 73.9907 5314.620117 78.0401 4940.279785 82.581802 5642.379883 150.143997 5687.589844 155.802994 5382.22998 178.050995 24537.5 223.979004 21934.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010126231 PEPMASS=152.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dl-Octopamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 INCHIAUX=QHGUCRYDKWKLMG-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126231 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126231 SCANS=23795 79.9571 128488.0 80.123398 2550.26001 80.964996 16974.599609 83.251999 3242.01001 85.136803 2373.360107 91.055603 2491.459961 93.034897 10003.0 104.323997 3425.209961 106.029999 9646.230469 106.042 16311.200195 107.050003 53738.898438 108.022003 20785.199219 108.044998 3731.830078 116.806999 2270.219971 118.702003 2526.879883 122.349998 2219.060059 123.044998 4151.419922 124.016998 5202.600098 130.475998 2138.939941 132.046005 4343.120117 133.052994 14214.400391 134.061005 1395740.0 138.031998 5560.569824 151.873993 66938.898438 152.039001 374723.0 152.070999 27887.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010126232 PEPMASS=965.596 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126232 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126232 SCANS=23796 82.4328 17455.5 85.649696 12941.0 106.314003 13192.5 131.953003 13081.900391 136.268005 15792.700195 211.649994 24980.800781 258.875 17298.699219 262.703003 12219.099609 361.532013 13862.299805 432.537994 13286.5 482.294006 11243800.0 965.599976 427161.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126233 PEPMASS=482.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126233 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126233 SCANS=23797 53.881199 188050.0 66.774002 202811.0 92.423698 206311.0 93.452698 206335.0 99.518501 212290.0 110.693001 238787.0 124.008003 268705.0 211.072998 445724.0 222.108994 196827.0 443.955994 255229.0 482.294006 89636400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126234 PEPMASS=179.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Caffeicacid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C\c1ccc(O)c(O)c1 INCHI=InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2- INCHIAUX=QAIPRVGONGVQAS-RQOWECAXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126234 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126234 SCANS=23798 50.4846 236042.0 53.634201 237708.0 82.43 267592.0 134.037003 1138180.0 135.044998 132414000.0 139.882996 259942.0 179.035004 35024200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126235 PEPMASS=176.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@@H](N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126235 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126235 SCANS=23799 57.0341 763262.0 60.974998 588442.0 70.029404 2158310.0 84.045303 20109300.0 98.024696 62722700.0 103.573997 510004.0 104.314003 668618.0 124.258003 471277.0 128.035004 47016300.0 132.048996 2155340.0 136.25 519741.0 158.011993 554415.0 176.022003 937141.0 176.039001 23014400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126236 PEPMASS=353.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=fMet CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@@H](N=CO)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m1/s1 INCHIAUX=PYUSHNKNPOHWEZ-RXMQYKEDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126236 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126236 SCANS=23800 51.0439 11199.299805 69.899803 9927.419922 92.402496 12641.700195 98.561501 10266.0 136.246002 12040.5 176.037994 77202.101562 258.56601 10956.799805 299.596008 11250.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010126237 PEPMASS=311.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Orotic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)nc(O)n1 INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126237 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126237 SCANS=23801 50.104401 5168.120117 51.4296 5045.879883 66.746399 7885.700195 76.0327 5334.439941 82.404404 9507.040039 107.299004 5317.810059 111.019997 25795.099609 122.279999 6118.990234 128.216995 5551.919922 136.214005 7393.290039 138.487 5213.919922 155.009995 30749.099609 205.671005 6618.870117 212.296997 8767.599609 275.570007 8116.97998 311.169006 8111.430176 END IONS BEGIN IONS TITLE=CCMSLIB00010126238 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-(-)-Arabinose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m1/s1 INCHIAUX=PYMYPHUHKUWMLA-WDCZJNDASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126238 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126238 SCANS=23802 50.814499 1894.280029 71.013298 2259.850098 104.316002 2302.350098 111.641998 1889.130005 111.898003 2107.209961 127.324997 1933.540039 136.246994 1777.530029 148.973007 2162.76001 END IONS BEGIN IONS TITLE=CCMSLIB00010126239 PEPMASS=155.01 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Orotic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)nc(O)n1 INCHI=InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11) INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126239 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126239 SCANS=23803 66.751801 155185.0 67.029701 353628.0 72.661903 170216.0 78.456596 187320.0 81.3638 151764.0 111.019997 120491000.0 120.121002 162168.0 125.415001 180553.0 155.009995 1688580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126240 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Palatinose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126240 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126240 SCANS=23804 52.300499 7339.77002 58.0868 6206.410156 59.013401 60448.398438 66.643501 6648.859863 71.013496 57157.898438 89.024399 187478.0 101.024002 137691.0 104.318001 7957.850098 113.025002 43576.398438 118.693001 9400.150391 119.035004 88786.796875 131.035995 8706.019531 143.035004 28107.0 149.046005 7879.370117 161.046005 60608.5 170.940994 7569.350098 179.056 524883.0 193.460999 8110.27002 193.524002 6246.370117 211.522995 15331.700195 221.065994 93403.101562 224.804001 8177.470215 309.786987 6658.399902 323.097992 6998.509766 341.109009 52280.398438 377.085999 167473.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126241 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Palatinose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126241 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126241 SCANS=23805 59.013401 16325.5 59.678501 2415.23999 71.013702 22470.0 81.418404 2099.679932 85.029602 4709.27002 87.008797 3072.409912 89.024399 51872.300781 101.024002 43957.800781 113.025002 15478.599609 119.035004 24292.5 131.033997 3429.419922 143.035004 4080.580078 161.046997 5314.799805 179.056 47557.0 214.199005 2373.01001 221.067001 37856.199219 267.054993 2407.290039 276.798004 2241.139893 END IONS BEGIN IONS TITLE=CCMSLIB00010126242 PEPMASS=122.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126242 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126242 SCANS=23806 54.433498 160823.0 66.761101 163240.0 69.101303 163397.0 71.666901 163061.0 78.034698 4285450.0 79.741501 165028.0 92.401703 197775.0 94.029701 1274910.0 104.315002 213281.0 122.025002 5765110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126243 PEPMASS=125.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Imidazole-4-acetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cnc[nH]1 INCHI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) INCHIAUX=PRJKNHOMHKJCEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126243 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126243 SCANS=23807 60.562 15087.099609 81.045502 2212310.0 82.429001 18284.800781 91.059502 14757.599609 92.410896 14395.700195 104.322998 18854.300781 104.331001 26497.900391 114.080002 16305.200195 115.577003 15901.599609 118.704002 17443.599609 120.203003 14848.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010126244 PEPMASS=157.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=allantoin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC1N=C(O)N=C1O INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126244 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126244 SCANS=23808 51.797501 132758.0 59.024601 521665.0 66.759697 201733.0 67.9944 111651.0 71.024696 1705560.0 72.008797 134490.0 72.663101 141645.0 73.973099 139782.0 97.004303 13843700.0 104.311996 138786.0 114.030998 12738100.0 118.685997 122386.0 140.009995 893707.0 157.037003 1258120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126245 PEPMASS=315.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=allantoin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC1N=C(O)N=C1O INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126245 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126245 SCANS=23809 59.112 2005.130005 62.714699 2100.129883 63.437901 1842.76001 65.949699 2241.0 73.968597 2754.949951 73.973503 2523.399902 92.399803 2360.929932 111.144997 2209.969971 118.678001 3007.449951 132.190994 2473.870117 157.037003 13182.700195 164.895004 2664.070068 294.59201 2438.26001 END IONS BEGIN IONS TITLE=CCMSLIB00010126246 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cis-4-Hydroxy-D-proline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126246 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126246 SCANS=23810 56.688202 51839.300781 57.0341 74270.203125 66.034599 485411.0 68.050102 565507.0 71.013496 426448.0 73.029099 435829.0 77.486801 44802.898438 82.029503 321694.0 84.045303 1424280.0 92.415604 48201.398438 112.040001 1326120.0 128.035004 198862.0 130.050995 14309700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126247 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Hydroxyproline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126247 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126247 SCANS=23811 53.493999 47400.0 53.6171 48473.898438 55.829498 50265.800781 66.0345 250484.0 68.050201 725897.0 71.013496 815427.0 73.029099 491503.0 73.9814 51270.0 82.029404 239964.0 83.378998 52012.5 84.045303 1071400.0 84.898003 50442.101562 86.024399 263844.0 112.040001 423732.0 128.024002 111369.0 128.035004 4444810.0 130.050995 8144780.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126248 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-4-hydroxy-proline CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CC(O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 INCHIAUX=PMMYEEVYMWASQN-BKLSDQPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126248 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126248 SCANS=23812 57.0341 47100.800781 65.210297 52343.101562 66.0345 321211.0 66.769997 68451.0 68.050201 791175.0 71.013603 921292.0 73.029198 438743.0 73.984901 55063.398438 82.029503 309603.0 84.045303 1004590.0 86.024399 318512.0 92.412804 69067.398438 104.327003 83985.101562 112.040001 427470.0 128.035004 5195270.0 129.350006 49395.5 130.050995 9254900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126249 PEPMASS=421.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-METHOXY-L-TYROSINE CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 INCHIAUX=PFDUUKDQEHURQC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126249 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126249 SCANS=23813 51.379501 2120.719971 52.4673 2241.790039 68.460899 2226.389893 69.485802 2866.340088 82.4216 3175.840088 92.405197 3680.929932 104.32 2327.73999 119.239998 2650.209961 208.343002 15652.299805 210.076996 12861.700195 287.757996 2524.709961 303.026001 5132.160156 337.533997 3029.199951 END IONS BEGIN IONS TITLE=CCMSLIB00010126250 PEPMASS=223.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-deoxyglucose CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/m1/s1 INCHIAUX=PMMURAAUARKVCB-CERMHHMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126250 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126250 SCANS=23814 58.0294 23018.099609 59.013302 5174.529785 73.975998 5310.950195 85.029198 3649.280029 101.207001 3687.949951 118.682999 4783.799805 120.045998 60647.398438 121.611 3888.949951 158.016006 4225.959961 161.072998 6462.839844 179.082993 340987.0 223.029007 5578.430176 223.072998 88738.703125 END IONS BEGIN IONS TITLE=CCMSLIB00010126251 PEPMASS=210.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-METHOXY-L-TYROSINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 INCHIAUX=PFDUUKDQEHURQC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126251 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126251 SCANS=23815 66.770897 83802.0 66.942902 85927.0 68.142197 80354.0 72.008698 1638640.0 74.024597 101078.0 111.166 83764.0 117.033997 87478.296875 123.044998 813443.0 124.016998 125769.0 134.037003 2779190.0 135.044998 2267030.0 136.264008 83514.0 149.048004 121419.0 149.059998 880211.0 150.056 1644110.0 158.035995 113067.0 192.067001 88213.601562 193.050003 4852320.0 208.632004 81843.601562 210.076996 18892700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126252 PEPMASS=100.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1-Aminocyclopropanecarboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1(C(=O)O)CC1 INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126252 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126252 SCANS=23816 80.9039 20698.800781 81.096298 26001.900391 82.029503 29408.900391 91.688599 22688.599609 100.040001 2634610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126253 PEPMASS=103.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="(S)-2,3-Diaminopropanoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC[C@H](N)C(=O)O INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/t2-/m0/s1 INCHIAUX=PECYZEOJVXMISF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126253 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126253 SCANS=23817 59.013401 227245.0 60.188 1924.420044 66.758598 2066.949951 69.413498 1951.5 70.896301 1964.829956 72.008797 28253.199219 74.024498 26528.800781 74.104599 1865.609985 82.417397 2225.929932 102.963997 2018.790039 102.975998 3688.360107 103.040001 24774.0 103.051003 61039.699219 104.308998 2326.870117 END IONS BEGIN IONS TITLE=CCMSLIB00010126254 PEPMASS=160.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-2-Aminoadipic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=OYIFNHCXNCRBQI-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126254 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126254 SCANS=23818 65.987 4658.450195 77.617996 4545.399902 96.045601 94700.5 98.061302 196431.0 99.045097 10995.900391 105.348999 4417.859863 114.056 24842.199219 116.071999 852605.0 117.929001 8880.490234 142.050995 706716.0 159.893005 20804.5 160.061996 643403.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126255 PEPMASS=256.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Mannosamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126255 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126255 SCANS=23819 50.064098 10657.099609 59.0135 19075.400391 66.7658 14883.599609 71.537102 12775.5 87.588203 10566.5 89.024597 23550.0 100.040001 40249.898438 101.024002 89810.203125 104.321999 13787.900391 119.035004 183971.0 128.154007 10438.5 191.820999 12717.099609 220.082993 19842.5 237.871002 11467.200195 242.509003 12522.200195 255.880005 24207.900391 256.061005 57004.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126256 PEPMASS=220.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Mannosamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126256 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126256 SCANS=23820 58.005501 4993.509766 59.013401 54862.601562 61.566799 2699.48999 65.536598 3117.449951 71.013496 7224.549805 72.992996 7216.939941 75.702301 3904.350098 89.024399 36738.300781 100.040001 75169.703125 100.964996 3211.5 101.025002 44586.800781 104.331001 3244.72998 117.172997 3220.949951 119.035004 34726.199219 135.203003 3277.419922 136.255005 2723.840088 210.147003 10371.200195 220.147003 13330.299805 END IONS BEGIN IONS TITLE=CCMSLIB00010126257 PEPMASS=220.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-GalNAc CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126257 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126257 SCANS=23821 58.005699 3907.800049 59.013401 23728.900391 71.013496 4923.140137 82.435699 2024.060059 89.024399 15642.5 92.4179 2787.110107 100.040001 31609.099609 101.024002 14748.200195 116.928001 2159.860107 119.035004 2597.429932 136.326996 2022.359985 170.218994 1996.560059 220.145996 15280.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010126258 PEPMASS=256.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=alpha-GalNAc CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126258 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126258 SCANS=23822 71.144798 5035.100098 75.909203 5122.169922 98.3339 5823.240234 100.040001 7948.470215 101.025002 10860.799805 116.559998 5666.029785 119.035004 12934.200195 192.324997 6686.47998 255.880005 9668.660156 256.05899 37498.199219 256.237 10013.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010126259 PEPMASS=219.563 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126259 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126259 SCANS=23823 59.013401 14152.0 59.5989 8498.709961 64.097198 9107.070312 68.869003 9577.290039 75.576302 8867.179688 82.029701 33514.800781 83.514297 8331.120117 85.029099 15722.299805 104.355003 10023.900391 120.362999 8753.519531 122.025002 33194.398438 122.530998 8375.349609 128.035004 10506.900391 132.044006 41747.699219 138.005005 9598.589844 147.057007 34717.5 154.548996 161080.0 155.041 384097.0 173.164001 9267.629883 174.042007 44662.800781 174.565002 9406.719727 175.050003 262463.0 175.087006 18497.0 175.572998 197072.0 176.059998 37636.601562 176.095993 55344.898438 177.102997 20175.800781 197.567993 626387.0 207.039001 129552.0 210.559006 12194.0 214.313995 9908.80957 216.065994 8667.230469 219.563004 82807.703125 END IONS BEGIN IONS TITLE=CCMSLIB00010126260 PEPMASS=440.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126260 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126260 SCANS=23824 52.534599 34893.800781 53.0737 31483.300781 92.438202 47056.199219 101.609001 35405.300781 104.350998 39541.300781 104.358002 38450.0 112.505997 32951.0 122.515999 33637.101562 128.035004 168495.0 132.044006 212500.0 136.039993 79233.898438 136.296005 43986.800781 147.057007 36969.800781 158.660995 35341.5 159.841995 38049.199219 162.042007 67218.796875 175.050003 634067.0 176.057007 81420.796875 177.104004 51284.5 203.082993 50560.5 207.039993 167501.0 213.423996 47996.601562 221.093002 156092.0 293.079987 214299.0 303.011993 41673.5 310.105011 36535.601562 311.089996 1167130.0 337.661011 36527.101562 353.139008 62301.800781 378.131012 134595.0 396.141998 387039.0 422.121002 261374.0 440.132996 5602790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126261 PEPMASS=180.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-tyrosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126261 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126261 SCANS=23825 62.950298 8947.049805 66.775902 9697.980469 66.789497 11378.0 72.008797 407317.0 74.024498 38718.5 93.034599 348106.0 104.356003 9773.400391 106.042 23429.099609 107.050003 16697.300781 119.050003 656254.0 134.061005 17699.300781 158.082001 12032.799805 163.039993 1297260.0 180.067001 1639540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126262 PEPMASS=360.312 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126262 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126262 SCANS=23826 50.4916 2293.669922 54.702702 2573.310059 65.057899 2159.909912 68.2201 2196.459961 72.992699 5290.819824 104.338997 2551.709961 118.279999 2924.800049 159.201004 2190.919922 190.718994 2513.689941 266.895996 2316.620117 359.875 3415.27002 360.260986 3169.570068 END IONS BEGIN IONS TITLE=CCMSLIB00010126263 PEPMASS=174.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=997-55-7 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126263 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126263 SCANS=23827 58.026001 334038.0 58.029301 8972830.0 59.013302 6045470.0 59.016499 292286.0 59.6968 164292.0 66.748398 157063.0 67.757301 144720.0 70.029503 387910.0 71.013397 1665400.0 73.977402 165644.0 83.686501 160438.0 88.040199 31489400.0 96.992699 1332970.0 99.0923 173285.0 104.319 155126.0 109.220001 151340.0 112.040001 2294870.0 112.714996 143869.0 114.018997 6653530.0 115.003998 4925930.0 118.290001 140979.0 130.050995 9178900.0 132.031006 289247.0 156.029999 2424540.0 165.039993 149781.0 174.041 8964590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126264 PEPMASS=110.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cytosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccnc(O)[nH]1 INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126264 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126264 SCANS=23828 50.136501 88340.703125 67.0299 12445800.0 82.421799 105513.0 110.036003 8869330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126265 PEPMASS=299.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-4-(methylthio)butyric acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(O)C(=O)O INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126265 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126265 SCANS=23829 60.562698 2115.340088 63.948299 2174.23999 69.908096 2257.429932 73.986702 2322.070068 86.228699 2152.030029 90.632599 1966.660034 116.929001 3307.72998 219.425003 2337.879883 220.731995 2289.02002 253.003006 2688.560059 280.871002 2739.929932 298.880005 15329.299805 299.006012 9671.070312 299.153992 3932.850098 END IONS BEGIN IONS TITLE=CCMSLIB00010126266 PEPMASS=149.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-4-(methylthio)butyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(O)C(=O)O INCHI=InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8) INCHIAUX=ONFOSYPQQXJWGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126266 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126266 SCANS=23830 51.861599 325511.0 56.647499 350956.0 57.034 1437590.0 60.974998 457608.0 66.695198 358901.0 68.207802 362069.0 78.172997 353394.0 81.445602 316466.0 82.425301 379969.0 92.408501 450026.0 95.787804 310163.0 100.530998 289790.0 101.024002 4886890.0 104.320999 399447.0 121.206001 423883.0 149.028 9959630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126267 PEPMASS=310.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126267 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126267 SCANS=23831 53.469501 62904.101562 59.0135 3036140.0 63.380901 55843.898438 63.865799 65620.5 73.983398 77691.0 76.264198 65774.898438 104.327003 116438.0 109.630997 70184.703125 114.814003 61476.699219 118.702003 81447.796875 126.536003 73662.601562 134.046997 72475.601562 136.488007 67949.601562 213.820999 73608.898438 220.727005 79003.0 250.095001 317752.0 282.261993 70904.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126268 PEPMASS=286.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126268 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126268 SCANS=23832 59.0135 135082.0 67.838203 3143.120117 68.675697 2804.219971 69.698502 3181.090088 79.956902 3309.199951 92.414101 3344.590088 99.533401 3232.949951 99.925797 4075.0 107.838997 2905.169922 113.806999 2788.199951 115.920998 5212.72998 116.929001 3969.320068 118.704002 4048.719971 136.264008 4662.02002 141.936996 4469.160156 158.938995 17878.900391 166.054001 338184.0 174.934006 6447.620117 176.919998 2983.919922 199.852005 25963.199219 201.979996 3330.120117 215.845993 17135.800781 216.854996 3145.899902 220.725006 2912.810059 225.867004 14016.400391 225.979004 19564.599609 241.899994 3626.659912 248.604004 2942.5 285.888 41399.101562 286.0 13528.5 286.076996 6952.759766 END IONS BEGIN IONS TITLE=CCMSLIB00010126269 PEPMASS=250.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126269 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126269 SCANS=23833 52.716999 20353.800781 59.013401 44081.898438 89.024696 23928.699219 92.025299 26594.400391 104.324997 21394.800781 105.305 22577.5 107.037003 43345.5 108.178001 23241.800781 113.208 25139.5 119.008003 20854.300781 119.450996 20732.5 134.048004 7378830.0 160.063004 823938.0 185.468002 23899.300781 208.968994 51791.898438 208.992004 53439.0 249.975998 114669.0 250.095001 4664440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126270 PEPMASS=116.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-ACETYLGLYCINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCC(=O)O INCHI=InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8) INCHIAUX=OKJIRPAQVSHGFK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126270 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126270 SCANS=23834 52.715302 50219.800781 53.1031 37651.800781 53.4916 39312.398438 66.765297 51212.101562 71.205498 42911.898438 72.045197 1000160.0 74.024498 8878770.0 92.410004 42580.398438 104.320999 52826.601562 113.103996 43528.5 116.035004 479423.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126271 PEPMASS=326.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenosine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126271 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126271 SCANS=23835 51.7556 35888.101562 59.0135 150069.0 62.638699 37519.898438 86.547501 40146.199219 103.327003 35692.601562 107.209999 35947.699219 118.982002 34186.398438 130.227005 46352.898438 134.046997 2712300.0 135.026993 35973.398438 266.088989 206942.0 308.917999 41138.101562 326.187012 55029.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126272 PEPMASS=302.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126272 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126272 SCANS=23836 66.768402 2683.969971 69.232002 2164.439941 78.919098 15704.400391 92.412804 2526.790039 134.046997 2426.52002 183.110992 2311.679932 209.069 11797.700195 281.859985 2216.409912 301.848999 3160.830078 301.888 66841.296875 END IONS BEGIN IONS TITLE=CCMSLIB00010126273 PEPMASS=266.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126273 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126273 SCANS=23837 52.3186 14908.799805 53.995701 14888.099609 73.981598 25537.199219 82.4272 20082.400391 83.687202 15733.799805 95.236702 16910.300781 107.036003 16751.099609 118.697998 23194.400391 134.046997 4847790.0 139.738007 15992.799805 209.957993 45693.398438 220.714005 17829.0 266.089996 1159870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126274 PEPMASS=103.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=malonic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(=O)O INCHI=InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7) INCHIAUX=OFOBLEOULBTSOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126274 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126274 SCANS=23838 53.275299 47465.300781 59.013401 2894020.0 60.0117 62469.398438 61.303902 60871.0 103.003998 64490.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126275 PEPMASS=173.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-arginine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126275 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126275 SCANS=23839 50.4879 5933.089844 51.189602 6024.02002 58.040798 10722.0 66.770203 7497.810059 73.983704 6885.410156 76.969803 6733.5 81.472 6081.709961 92.414703 8654.5 92.972702 6420.319824 111.009003 8679.849609 112.087997 10297.700195 113.071999 9535.209961 114.056 100969.0 129.056 6877.779785 131.082993 6153460.0 150.248993 6749.240234 151.362 6015.120117 154.947006 551199.0 156.078003 234408.0 171.445999 6332.080078 172.957001 79112.296875 173.104996 476354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126276 PEPMASS=128.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126276 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126276 SCANS=23840 53.8974 92387.101562 62.361801 74563.796875 66.765198 87805.601562 82.029602 643067.0 92.408501 160201.0 104.499001 79586.398438 128.035995 12652700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126277 PEPMASS=128.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126277 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126277 SCANS=23841 53.2477 91564.5 73.974297 101211.0 82.029602 468371.0 82.423599 106279.0 92.401703 93955.203125 104.315002 95808.296875 114.313004 86285.398438 118.690002 101263.0 128.035004 9778300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126278 PEPMASS=257.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126278 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126278 SCANS=23842 55.081402 1897.540039 55.9519 1993.26001 70.829498 1922.290039 76.320198 2153.050049 82.425201 2173.389893 92.405998 2469.120117 118.693001 2829.110107 142.322998 2387.879883 173.817993 1894.849976 200.718994 2188.0 225.302994 2054.550049 END IONS BEGIN IONS TITLE=CCMSLIB00010126279 PEPMASS=257.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126279 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126279 SCANS=23843 60.2397 2085.300049 60.922501 1914.089966 71.993797 2048.149902 80.204498 2058.26001 82.4189 2012.719971 82.761398 2095.97998 86.943398 2077.860107 92.402702 3718.429932 104.309998 2007.400024 104.317001 1780.099976 113.808998 2339.110107 118.682999 2380.790039 130.199005 1892.670044 133.210007 2220.030029 136.246994 2132.399902 145.024994 1929.219971 162.776001 2238.949951 END IONS BEGIN IONS TITLE=CCMSLIB00010126280 PEPMASS=191.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=isocitric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CC(C(=O)O)C(O)C(=O)O INCHI=InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13) INCHIAUX=ODBLHEXUDAPZAU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126280 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126280 SCANS=23844 53.228699 42444.300781 57.034 58636.699219 61.320202 48177.699219 63.699501 40245.398438 67.018799 45454.800781 72.988503 74704.0 72.992897 1379110.0 73.029198 1002510.0 77.267502 33939.398438 82.426903 48625.800781 83.013901 47941.0 85.029404 3286100.0 87.008698 69012.296875 92.410103 49261.199219 94.803398 49988.101562 96.041 38785.800781 99.008698 226633.0 101.024002 182574.0 103.040001 162059.0 111.009003 10122700.0 117.018997 2401560.0 118.698997 43805.199219 129.018997 1343830.0 154.998993 2274130.0 173.009003 3299060.0 190.195999 53413.101562 191.020004 1997320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126281 PEPMASS=431.86 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-tyrosine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O INCHI=InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 INCHIAUX=NYPYHUZRZVSYKL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126281 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126281 SCANS=23845 65.3423 215204.0 80.398102 222582.0 85.599197 238333.0 92.410698 294335.0 99.241402 231198.0 118.698997 324869.0 126.904999 55985000.0 136.257004 238788.0 194.274994 225201.0 210.574005 951207.0 244.947006 1282630.0 259.957001 3362080.0 344.828003 402535.0 370.84201 3682620.0 389.824005 246992.0 431.859009 21694800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126282 PEPMASS=565.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126282 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126282 SCANS=23846 62.519501 49316.300781 66.770798 50899.601562 73.986099 74224.796875 92.418297 78487.101562 95.547897 47997.898438 118.705002 61471.800781 123.065002 55682.300781 133.014999 65627.0 133.602005 51884.0 136.274994 56831.199219 140.134003 51287.300781 150.042007 2322840.0 208.207001 299193.0 282.084015 4006690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126283 PEPMASS=318.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126283 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126283 SCANS=23847 82.429802 11350.900391 92.412598 11935.599609 104.324997 11313.299805 124.975998 8067.120117 136.257004 11870.299805 141.578995 9614.650391 141.800003 9332.150391 150.042007 373015.0 211.563995 10504.700195 219.845993 49276.0 221.843002 587149.0 263.84201 11688.5 279.856995 75482.5 281.854004 98387.101562 282.084991 886779.0 316.938995 9230.349609 317.829987 10822.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010126284 PEPMASS=282.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126284 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126284 SCANS=23848 51.257301 156485.0 69.908798 198832.0 73.986298 221841.0 74.349899 188478.0 92.418297 338821.0 107.036003 220966.0 108.019997 472663.0 124.945 218356.0 133.016006 4021250.0 150.042007 62611100.0 173.546005 219882.0 214.628006 207504.0 237.994995 414164.0 282.084015 37306600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126285 PEPMASS=110.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=histamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1cnc[nH]1 INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126285 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126285 SCANS=23849 50.994202 2067.189941 58.6143 1981.170044 61.243301 2055.060059 64.999802 2039.430054 80.037804 31964.900391 81.0457 29098.699219 82.016998 7221.22998 95.025002 2695.540039 110.071999 101463.0 112.028 13165.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126286 PEPMASS=337.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=AICA ribonucleotide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N INCHI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NOTGFIUVDGNKRI-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126286 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126286 SCANS=23850 55.173599 14787.200195 63.5877 17115.800781 73.974098 20905.699219 78.959 2263480.0 82.421303 15357.0 92.402 20834.099609 96.969704 916472.0 97.473503 17155.099609 104.311996 21730.0 114.542 16511.099609 125.046997 241390.0 150.979996 148790.0 177.421997 16538.0 185.445999 17299.0 195.979996 19742.099609 209.268997 74535.296875 211.001007 211687.0 221.037003 15048.200195 269.406006 20074.599609 276.890991 19444.0 282.839996 18433.599609 294.240997 17780.0 310.20401 16746.400391 312.149994 16365.900391 337.056 3064100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126287 PEPMASS=304.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3' cyclic CMP CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn(C2O[C@H](CO)[C@H]3OP(=O)(O)O[C@@H]23)c(O)n1 INCHI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 INCHIAUX=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126287 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126287 SCANS=23851 52.8209 13626.799805 65.223297 13932.400391 66.756302 16513.300781 67.0298 73686.5 76.278503 16180.400391 96.969299 18634.0 110.036003 4839760.0 129.658997 17112.300781 134.567993 15507.099609 192.990005 58934.699219 210.748001 31278.599609 258.428009 17043.800781 262.92099 16186.099609 304.033997 344767.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126288 PEPMASS=609.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3' cyclic CMP CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn(C2O[C@H](CO)[C@H]3OP(=O)(O)O[C@@H]23)c(O)n1 INCHI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 INCHIAUX=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126288 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126288 SCANS=23852 58.381599 2528.040039 59.434799 2907.149902 60.5541 2390.679932 62.5826 2437.040039 104.319 2937.310059 110.036003 223123.0 136.251007 2843.939941 151.367004 2715.800049 185.453995 3791.810059 207.923004 20276.099609 251.908997 3055.47998 303.006989 4505.109863 304.033997 236541.0 609.070007 13003.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126289 PEPMASS=167.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pyridoxamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126289 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126289 SCANS=23853 54.555302 28929.900391 59.505501 25252.400391 66.761101 28063.699219 76.953003 27412.199219 92.050598 40440.398438 92.405403 44688.800781 108.044998 813835.0 115.335999 29850.900391 118.689003 27219.099609 121.053001 611423.0 122.060997 2301540.0 135.033005 37400.398438 135.056 546346.0 137.072006 2483900.0 138.056 1271360.0 147.056 819143.0 148.973007 47958.699219 149.072006 456211.0 150.056 1623910.0 151.063995 63043.199219 153.042999 246370.0 165.067001 312489.0 166.983994 50002.101562 167.082993 11890100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126290 PEPMASS=163.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=p-coumaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C/c1ccc(O)cc1 INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+ INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126290 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126290 SCANS=23854 70.350197 486884.0 71.360397 450944.0 82.431801 504639.0 92.415802 727672.0 93.034698 468812.0 104.329002 808215.0 119.050003 372359008.0 125.852997 529689.0 163.039993 39273400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126291 PEPMASS=306.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dCMP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 INCHI=InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=NCMVOABPESMRCP-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126291 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126291 SCANS=23855 66.7686 13325.0 78.9589 1381140.0 96.962601 16343.200195 96.969704 476164.0 103.541 9535.05957 110.036003 219592.0 136.261993 12055.0 158.033005 15946.400391 176.996002 133449.0 188.102005 10419.099609 195.007004 496342.0 195.026993 18101.900391 253.490997 9680.139648 263.042999 70972.398438 306.049988 1069790.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126292 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Mannose 6-phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6?/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-QTVWNMPRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126292 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126292 SCANS=23856 55.176102 3208.419922 70.543602 2787.350098 74.888 3205.139893 78.958801 166856.0 90.770699 3286.23999 96.969597 636821.0 104.318001 3846.620117 138.136993 2948.649902 138.979996 45263.699219 142.695999 3006.689941 168.990997 30595.199219 199.001007 62862.601562 209.938995 6930.040039 223.001007 3978.810059 259.022003 114371.0 259.052002 4041.76001 END IONS BEGIN IONS TITLE=CCMSLIB00010126293 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robison ester CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126293 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126293 SCANS=23857 78.958801 509547.0 82.4254 14516.900391 92.405998 11562.700195 96.969597 2610080.0 118.693001 13732.5 138.979996 156412.0 159.679993 10484.099609 168.990997 119060.0 199.001007 170968.0 212.919006 18355.599609 214.589996 13562.0 223.001999 17290.300781 259.02301 276412.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126294 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Robison ester CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126294 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126294 SCANS=23858 51.907501 9796.830078 54.611599 10772.299805 60.613899 9817.969727 77.3013 11134.900391 78.958801 681590.0 94.257301 10427.599609 96.969597 2884150.0 101.024002 17344.699219 104.323997 15084.700195 132.949005 11425.400391 137.431 12018.900391 138.979996 191521.0 168.990997 154491.0 194.746994 11142.599609 199.001999 194497.0 223.001999 26334.599609 259.02301 258327.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126295 PEPMASS=479.237 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ANSERINE CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1C[C@H](N=C(O)CCN)C(=O)O INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126295 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126295 SCANS=23859 57.951401 2469.050049 58.0294 4360.709961 73.976601 3063.639893 87.056503 2794.76001 92.409203 2733.530029 104.319 3530.909912 118.688004 3206.449951 132.800003 2759.929932 136.257996 2897.929932 166.098007 5456.609863 168.078003 33039.101562 183.748001 2871.22998 185.449997 2605.72998 239.115005 123069.0 267.053986 2913.790039 294.052002 2399.639893 355.22699 2533.47998 461.078003 2614.580078 END IONS BEGIN IONS TITLE=CCMSLIB00010126296 PEPMASS=287.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126296 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126296 SCANS=23860 53.255901 34651.0 57.0355 33935.300781 59.013599 42682.898438 82.460297 42355.398438 104.328003 46508.199219 158.031998 60584.199219 188.352005 39040.898438 210.604996 36332.800781 227.067993 212295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126297 PEPMASS=455.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126297 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126297 SCANS=23861 51.108501 2518.5 56.162201 2367.060059 63.325699 2238.100098 66.766502 2485.699951 73.977402 2895.850098 77.420799 2343.360107 78.787498 2852.830078 79.9571 10782.299805 80.964996 22120.199219 104.318001 3194.780029 121.973 2756.22998 136.253998 2515.080078 184.061005 17315.599609 219.884003 3221.939941 227.067001 133201.0 227.091995 5616.540039 333.03299 5117.049805 454.998993 77936.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126298 PEPMASS=227.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126298 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126298 SCANS=23862 50.247101 243607.0 53.2108 285046.0 60.759499 310950.0 73.980103 279564.0 83.3153 231510.0 92.411301 294738.0 94.0299 3440560.0 104.32 317670.0 111.019997 375040.0 111.349998 321468.0 136.039993 1423210.0 151.205994 339683.0 184.061996 17520600.0 209.104996 1290600.0 227.067993 5774330.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126299 PEPMASS=263.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-DEOXYURIDINE CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1 INCHIAUX=MXHRCPNRJAMMIM-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126299 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126299 SCANS=23863 59.8993 6787.370117 66.141502 6489.890137 66.770798 7155.02002 104.329002 6211.209961 111.019997 41983.199219 116.603996 6893.930176 208.884995 17725.400391 262.955994 9481.990234 262.987 14877.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010126300 PEPMASS=604.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GDP-D-glucose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14?,15-/m1/s1 INCHIAUX=MVMSCBBUIHUTGJ-IKVBDKFJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126300 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126300 SCANS=23864 60.8918 2916.780029 73.968498 3156.060059 78.958702 355486.0 86.812798 2490.23999 93.785797 2677.389893 96.969498 35078.0 99.418098 2908.949951 104.306 3774.179932 109.127998 2645.51001 118.672997 4026.709961 120.432999 2957.629883 150.041 25321.300781 157.998993 4458.370117 158.925003 27282.0 171.856995 3290.27002 176.356003 3455.949951 176.936005 4305.680176 211.001007 35336.601562 241.011002 65045.699219 241.037994 3823.659912 272.957001 6724.379883 320.97699 20202.300781 344.040009 6559.580078 362.050995 313641.0 424.003998 20554.5 442.015991 4075.570068 535.745972 3129.72998 558.892029 3275.929932 604.070007 237799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126301 PEPMASS=604.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=GDP-D-mannose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 INCHIAUX=MVMSCBBUIHUTGJ-GDJBGNAASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126301 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126301 SCANS=23865 67.518997 3700.570068 73.983902 5343.330078 78.958801 820266.0 82.431702 4729.720215 92.4188 4355.649902 96.969498 129747.0 118.703003 4271.810059 120.969002 4680.169922 133.014999 6102.310059 150.042007 206796.0 150.979004 5420.75 156.292999 4050.97998 158.925003 374527.0 162.981995 5036.140137 174.979996 10468.700195 176.936005 43626.800781 204.990997 5438.939941 211.001007 33552.398438 223.0 4768.490234 229.350998 4130.919922 241.011993 28281.699219 242.998993 4299.890137 259.022003 9875.379883 260.957001 6280.959961 272.957001 98413.296875 291.134003 4137.089844 320.977997 111516.0 344.040009 142039.0 362.050995 126488.0 424.006989 219272.0 442.016998 239749.0 604.070007 1068170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126302 PEPMASS=539.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RAFFINOSE CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126302 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126302 SCANS=23866 56.377602 2904.689941 59.013199 10333.799805 60.7696 2740.47998 66.765701 3072.469971 71.013603 14687.299805 85.593399 3524.600098 87.008598 3948.159912 89.0242 39518.101562 101.024002 21917.900391 113.024002 7237.459961 119.035004 5664.859863 131.759995 3242.649902 161.044998 5957.490234 174.649994 2868.719971 179.056 53137.101562 220.718002 3195.300049 221.065994 25983.300781 341.109009 6250.77002 377.088013 24604.900391 469.03299 3109.199951 503.161987 120565.0 539.138977 257142.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126303 PEPMASS=563.183 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RAFFINOSE CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126303 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126303 SCANS=23867 51.143398 2657.600098 55.321701 2626.100098 56.726299 2880.5 67.2966 3220.77002 71.013802 4799.859863 71.3591 2869.370117 78.665001 3091.300049 82.428398 3840.850098 89.0243 14627.0 92.410301 5417.830078 101.024002 5363.549805 108.570999 2959.899902 113.025002 3355.820068 128.845001 2843.790039 136.397003 3150.01001 144.371994 2859.659912 173.929001 3145.699951 179.056 16235.299805 184.673004 3103.129883 209.738998 10029.799805 221.065994 5645.069824 271.472992 2998.790039 303.03299 3757.389893 503.160004 57380.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010126304 PEPMASS=503.162 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=RAFFINOSE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126304 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126304 SCANS=23868 58.005798 7402.149902 59.013302 87383.601562 64.844902 5845.709961 66.248703 5518.310059 67.245796 5860.549805 71.013496 100926.0 73.029099 12293.700195 73.979202 7456.490234 75.670799 5507.370117 79.226402 7341.189941 87.008598 40750.601562 89.0242 205768.0 101.024002 103043.0 102.886002 5423.049805 104.322998 5904.359863 113.025002 70552.398438 119.035004 45842.898438 131.035004 11263.0 143.035004 27037.699219 158.026993 8551.530273 161.044998 59796.101562 173.029007 6761.5 179.056 289532.0 221.065994 158469.0 281.088013 9026.769531 323.097992 24007.199219 341.109985 32100.099609 350.859985 6693.720215 356.039001 6669.689941 370.786011 5564.470215 452.023987 6607.240234 503.161987 516349.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126305 PEPMASS=258.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glucosamine 6-sulfate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126305 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126305 SCANS=23869 96.960098 4478670.0 97.986298 111435.0 116.275002 114284.0 118.694 105768.0 138.970993 5479450.0 138.983002 182601.0 168.981995 725265.0 198.992004 15385900.0 212.901001 113414.0 240.016998 138505.0 258.028992 16965700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126306 PEPMASS=214.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Mannosamine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-CBPJZXOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126306 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126306 SCANS=23870 60.002399 1918.640015 73.381302 1939.599976 82.426804 2495.840088 92.408096 2881.580078 136.25 2441.379883 END IONS BEGIN IONS TITLE=CCMSLIB00010126307 PEPMASS=152.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Amino-4-hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=MRBKRZAPGUCWOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126307 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126307 SCANS=23871 73.988602 85987.601562 82.439102 86984.296875 92.423599 74212.0 100.584999 66054.898438 107.038002 433534.0 108.045998 50274600.0 152.035004 9474580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126308 PEPMASS=89.0244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glyceraldehyde CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=CC(O)CO INCHI=InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2 INCHIAUX=MNQZXJOMYWMBOU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126308 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126308 SCANS=23872 65.865997 37649.398438 71.013603 195114.0 87.008698 62533.699219 89.024399 4292810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126309 PEPMASS=168.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pyridoxine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126309 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126309 SCANS=23873 56.548801 507291.0 71.095398 451156.0 74.006599 632918.0 79.7603 527755.0 80.065002 534797.0 92.050201 721664.0 102.147003 507545.0 107.037003 1052040.0 108.044998 9148160.0 110.060997 663983.0 118.737 551488.0 120.044998 885958.0 121.053001 4557260.0 122.060997 62662600.0 135.033005 3414750.0 138.056 26786200.0 138.067993 1185610.0 150.056 143367008.0 153.042999 2435860.0 155.048004 572688.0 158.087006 732326.0 166.050995 35399100.0 168.067001 35860400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126310 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Itaconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=C(CC(=O)O)C(=O)O INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9) INCHIAUX=LVHBHZANLOWSRM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126310 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126310 SCANS=23874 56.8759 78915.296875 82.426102 76673.898438 85.029297 4113960.0 91.681099 70678.0 92.371101 70058.203125 105.342003 63947.199219 118.696999 72449.898438 129.020004 118555.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126311 PEPMASS=124.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Methylcytosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)[nH]c1=N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126311 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126311 SCANS=23875 57.160801 40747.101562 62.969299 48724.5 66.318901 39066.101562 66.761497 47252.300781 81.0457 6566020.0 92.404602 49057.398438 124.052002 3170600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126312 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Norleucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126312 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126312 SCANS=23876 57.757599 42809.601562 66.767403 41882.898438 67.733902 38103.699219 130.087006 7335690.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126313 PEPMASS=151.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126313 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126313 SCANS=23877 60.542099 572037.0 61.414799 592316.0 73.091202 502338.0 76.528999 574879.0 92.386703 774359.0 93.2286 631185.0 108.019997 83371600.0 118.663002 570503.0 126.030998 3324540.0 133.016006 959240.0 151.026001 281051008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126314 PEPMASS=303.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126314 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126314 SCANS=23878 55.597198 1930.089966 59.544998 1945.97998 92.383598 2179.350098 104.287003 2454.939941 118.658997 3018.399902 128.339005 2636.070068 129.789993 2488.449951 151.026001 3509.47998 157.975998 3570.649902 181.373993 2088.639893 197.509995 2197.919922 198.962997 2133.879883 214.718002 2392.800049 248.973999 4046.139893 297.618011 2271.070068 299.519012 2105.02002 302.928009 5224.410156 END IONS BEGIN IONS TITLE=CCMSLIB00010126315 PEPMASS=172.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Quinoline-2-carboxylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2n1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126315 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126315 SCANS=23879 78.094398 12846.299805 86.385201 13506.200195 104.199997 13380.700195 104.325996 16330.200195 108.364998 12845.700195 117.323997 16915.300781 120.800003 14079.5 128.050003 1221530.0 137.535004 13947.799805 141.25 12750.400391 144.044998 1144500.0 155.233002 13376.599609 172.039993 748919.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126316 PEPMASS=166.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=OXFENICINE CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126316 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126316 SCANS=23880 66.698799 15389.099609 79.9571 1394370.0 80.964996 103287.0 82.416496 16494.400391 92.397598 15773.5 122.060997 24563.0 134.826004 14370.400391 166.054001 5022280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126317 PEPMASS=302.534 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UDP-N-acetyl-D-galactosamine CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-FTFHWYEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126317 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126317 SCANS=23881 71.548302 2345.52002 76.4897 2151.449951 78.9589 19580.400391 82.432899 2754.959961 96.969498 11728.5 104.331001 3288.209961 111.019997 49048.800781 118.702003 2220.360107 156.597 2537.379883 158.925995 4810.220215 272.955994 3012.459961 282.039001 11778.799805 300.049011 3351.540039 END IONS BEGIN IONS TITLE=CCMSLIB00010126318 PEPMASS=302.534 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UDP-GlcNAc CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-CFRASDGPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126318 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126318 SCANS=23882 73.976898 2543.590088 78.9589 20136.699219 86.069099 2062.590088 92.4067 3238.580078 96.969498 4315.140137 104.319 2215.100098 105.760002 2128.449951 111.019997 51505.601562 115.459999 2217.429932 158.925995 9676.269531 162.212006 2513.139893 183.029999 2469.72998 272.957001 3966.189941 282.040009 16908.699219 300.046997 4833.680176 END IONS BEGIN IONS TITLE=CCMSLIB00010126319 PEPMASS=606.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UDP-GlcNAc CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-CFRASDGPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126319 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126319 SCANS=23883 64.102798 2649.699951 73.974503 3323.139893 74.997803 3375.02002 78.958702 322460.0 92.407303 2948.5 96.969498 71056.5 96.976402 4831.529785 106.497002 3004.300049 111.019997 48214.0 118.688004 4549.970215 158.925003 199289.0 174.979996 18426.900391 176.936005 62436.601562 193.539993 3123.050049 222.016998 3546.919922 240.026993 4860.140137 260.539001 3293.620117 260.957001 18485.699219 264.026001 4851.680176 272.957001 108599.0 280.020996 3136.280029 282.037994 142078.0 290.057007 3247.629883 300.050995 22252.699219 305.018005 19424.400391 323.028992 35733.898438 362.005005 53139.601562 379.006989 3176.300049 384.984009 146190.0 402.994995 49185.199219 606.073975 595955.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126320 PEPMASS=167.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nc(O)[nH]c2n1 INCHI=InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) INCHIAUX=LEHOTFFKMJEONL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126320 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126320 SCANS=23884 50.319901 8440.330078 60.601299 8444.94043 69.009201 91637.296875 79.957199 89136.0 82.421097 10664.5 96.020401 299332.0 97.004303 82459.5 105.248001 11422.299805 116.375999 9317.530273 118.685997 12592.0 122.023003 15750.400391 123.031998 18945.5 124.014999 2501370.0 124.933998 11002.5 142.026001 103498.0 148.973007 71393.5 166.832993 15254.700195 166.988007 122947.0 167.020996 4958070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126321 PEPMASS=135.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Trigonellinamide CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=N)O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126321 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126321 SCANS=23885 50.268299 1767.920044 52.049702 2053.02002 58.380199 1903.719971 60.555698 1904.349976 73.975998 2826.300049 78.668503 1941.400024 82.4245 2084.98999 92.407204 3420.429932 92.969803 2112.360107 94.7397 1915.910034 104.32 2312.77002 107.038002 42220.398438 108.045998 27905.900391 117.917999 2569.780029 126.143997 2411.600098 134.865005 4774.899902 135.044998 2417.399902 135.056 56269.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126322 PEPMASS=219.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-DL-tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126322 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126322 SCANS=23886 58.7342 5676.419922 67.048401 6102.310059 72.008904 78130.398438 73.976898 7346.620117 74.024399 259641.0 82.426003 5616.589844 104.316002 6049.100098 118.690002 6297.339844 119.543999 5662.379883 123.077003 4951.339844 132.044998 404944.0 144.044998 645293.0 158.061005 122514.0 175.087006 59392.101562 202.050995 10485.900391 210.770004 6433.200195 219.076996 722665.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126323 PEPMASS=87.0087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pyruvic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)C(=O)O INCHI=InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6) INCHIAUX=LCTONWCANYUPML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126323 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126323 SCANS=23887 51.2808 11630.5 56.854301 12836.799805 59.0131 14730.799805 66.7658 17047.5 73.9813 12226.700195 75.268303 14128.0 75.734299 14145.400391 82.427002 14715.799805 87.008598 329733.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126324 PEPMASS=116.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-valine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126324 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126324 SCANS=23888 56.816898 45326.5 57.191299 46657.601562 60.577202 51428.800781 60.820301 58377.101562 66.7845 53538.199219 90.321602 55564.601562 111.027 47328.398438 116.071999 7027170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126325 PEPMASS=130.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-alanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126325 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126325 SCANS=23889 66.762703 278596.0 78.944702 213814.0 82.423401 229696.0 88.040298 57367300.0 130.050995 2672230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126326 PEPMASS=229.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=ribose-5P CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C5H11O8P/c6-3-2(1-12-14(9,10)11)13-5(8)4(3)7/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4-,5?/m1/s1 INCHIAUX=KTVPXOYAKDPRHY-SOOFDHNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126326 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126326 SCANS=23890 52.231499 3871.850098 59.013302 6498.779785 71.013397 5333.299805 78.958801 367139.0 82.417999 4424.299805 92.397301 5675.640137 96.969597 1050410.0 102.306999 4277.77002 104.313004 4655.149902 138.979996 148356.0 150.912003 5025.22998 168.990997 10445.400391 192.992004 8913.639648 229.011993 60997.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126327 PEPMASS=657.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-Cyclic AMP CollisionEnergy:102040" [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=KMYWVDDIPVNLME-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126327 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126327 SCANS=23891 53.0937 9854.19043 57.9673 9772.150391 62.513901 8847.969727 77.330498 9816.110352 104.315002 14824.799805 134.046997 1938330.0 175.237 10263.099609 178.585999 14697.200195 209.863998 28930.599609 225.102997 10116.5 259.483002 12183.200195 283.503998 10634.099609 296.243011 11764.0 328.045013 1781810.0 525.434998 10904.099609 657.09198 81893.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010126328 PEPMASS=328.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2',3'-Cyclic AMP CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=KMYWVDDIPVNLME-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126328 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126328 SCANS=23892 50.430099 42438.898438 52.348499 54304.101562 60.188499 44904.5 66.757698 50447.398438 80.623199 56503.601562 82.416496 79813.796875 92.396896 76002.898438 104.307999 68108.203125 104.973 56303.300781 107.036003 57807.5 118.677002 52219.601562 134.046997 23784800.0 194.132004 52116.300781 207.070999 53889.398438 210.182999 51384.5 211.311996 85074.398438 328.045013 2563110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126329 PEPMASS=147.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=DL-Mevalonate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)(CCO)CC(=O)O INCHI=InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=KJTLQQUUPVSXIM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126329 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126329 SCANS=23893 57.0341 1926630.0 57.0368 125307.0 59.013401 20623400.0 62.5383 124222.0 70.572998 109143.0 81.270699 123068.0 92.411102 138767.0 93.117104 121345.0 99.045303 141772.0 117.391998 146388.0 118.696999 146419.0 146.451996 155470.0 147.065994 1609270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126330 PEPMASS=330.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dAMP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 INCHI=InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHIAUX=KHWCHTKSEGGWEX-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126330 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126330 SCANS=23894 62.692501 4522.509766 64.884003 4459.830078 78.958801 685344.0 85.208504 4780.169922 92.781303 4248.02002 96.969498 126593.0 104.356003 6023.029785 134.046997 281474.0 136.302002 5940.819824 166.052994 4681.810059 176.994995 115317.0 195.005997 313369.0 215.494003 6073.790039 330.061005 767400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126331 PEPMASS=145.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-lysine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126331 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126331 SCANS=23895 55.1889 2705.310059 67.592903 3199.139893 74.004097 3174.060059 79.035797 2544.580078 82.910202 3091.52002 92.441704 4588.339844 97.077103 6358.149902 99.092796 6597.850098 104.358002 3966.080078 128.072006 5424.819824 132.434006 2622.139893 136.304993 3576.790039 145.098999 1460770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126332 PEPMASS=119.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126332 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126332 SCANS=23896 50.6562 1154500.0 52.904202 1076330.0 55.170502 1022880.0 65.014099 9007900.0 67.0299 2311290.0 68.025101 1053810.0 79.837898 969359.0 82.416199 1328000.0 90.010002 1592210.0 92.025299 24241200.0 100.568001 1097400.0 104.307999 1227870.0 118.675003 1180480.0 119.036003 807299008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126333 PEPMASS=263.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thiamine CollisionEnergy:102040 [M-2H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126333 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126333 SCANS=23897 51.5816 53351.898438 55.8172 49429.101562 60.5495 76581.296875 74.493401 47813.5 80.690399 47707.898438 87.026802 75389.703125 100.314003 62378.101562 122.836998 50060.601562 136.231995 62158.398438 147.067993 17924400.0 168.093994 50171.898438 233.087006 5745800.0 263.096985 827522.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126334 PEPMASS=173.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=shikimic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 INCHI=InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1 INCHIAUX=JXOHGGNKMLTUBP-HSUXUTPPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126334 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126334 SCANS=23898 53.445999 17485.900391 55.018398 25953.800781 57.0341 35211.0 58.005501 22008.099609 59.013401 19298.0 65.039101 26215.199219 66.750397 24433.599609 69.034302 49086.0 71.013603 128368.0 73.029297 1650320.0 73.051903 19907.599609 73.962502 20973.599609 81.034599 185254.0 83.050102 498800.0 85.029404 278400.0 92.387398 26897.400391 93.034599 2465410.0 99.009003 425680.0 99.045303 483960.0 101.025002 42718.398438 109.029999 111358.0 111.044998 1104350.0 112.235001 17894.199219 123.936996 22743.400391 129.018997 207181.0 137.013 20892.699219 137.024994 853339.0 143.035004 177741.0 154.947998 1397650.0 155.035004 349431.0 172.957001 162722.0 173.046005 490980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126335 PEPMASS=89.0244 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Lactic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](O)C(=O)O INCHI=InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=JVTAAEKCZFNVCJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126335 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126335 SCANS=23899 56.5019 44514.601562 57.0695 44065.898438 57.106899 44936.5 57.557499 47447.101562 59.244301 50814.5 71.013496 324898.0 73.956299 48494.398438 87.008598 82809.203125 89.0243 5573130.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126336 PEPMASS=363.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126336 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126336 SCANS=23900 78.800797 3031.209961 90.725098 2399.919922 101.684998 2736.189941 104.337997 3189.449951 108.338997 2687.370117 135.059998 3055.51001 136.279007 2914.840088 158.938004 3052.580078 168.673996 2957.129883 180.944 10134.599609 181.050995 6511.890137 195.050003 3270.139893 344.990997 21298.900391 363.002991 28456.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126337 PEPMASS=181.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Hydroxy-3-(4-hydroxyphenyl)propanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C(O)Cc1ccc(O)cc1 INCHI=InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) INCHIAUX=JVGVDSSUAVXRDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126337 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126337 SCANS=23901 72.992798 13496100.0 92.015701 325226.0 93.034599 540310.0 104.332001 426361.0 107.050003 712169.0 107.734001 316537.0 109.028999 499709.0 119.050003 25154400.0 121.028999 1390730.0 134.037003 1145070.0 135.044998 44656800.0 163.039993 68707904.0 181.050995 50660400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126338 PEPMASS=307.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dUMP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 INCHI=InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=JSRLJPSBLDHEIO-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126338 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126338 SCANS=23902 59.731998 18470.400391 59.9361 15498.900391 64.148102 15198.599609 64.493599 14515.099609 74.749397 18149.199219 78.958702 1876500.0 83.952797 16026.900391 87.230301 20210.300781 88.561996 15934.0 93.2407 17312.099609 96.969398 467248.0 111.019997 1329140.0 118.683998 23582.400391 152.050003 19357.400391 176.994995 400035.0 195.005997 2000930.0 214.048004 17946.300781 227.716003 21783.400391 264.028015 36149.398438 267.333008 18806.0 307.03299 1866570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126339 PEPMASS=131.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126339 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126339 SCANS=23903 56.2337 4039.580078 59.013401 25385.300781 59.024502 6482.459961 60.766102 3857.590088 82.431702 4506.009766 87.044998 25261.300781 88.0401 702522.0 92.416496 5690.399902 93.944603 4511.310059 104.324997 4131.430176 END IONS BEGIN IONS TITLE=CCMSLIB00010126340 PEPMASS=427.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Inosine 5'-diphosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H14N4O11P2/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=JPXZQMKKFWMMGK-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126340 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126340 SCANS=23904 71.905502 2275.48999 78.958702 91094.5 92.406303 3258.560059 96.969299 2541.870117 104.32 3693.48999 110.375999 2515.649902 110.736 2124.73999 117.278999 2369.570068 135.031006 72037.703125 158.016998 2613.47998 158.925003 67072.5 188.173996 2536.580078 215.001999 2524.969971 216.479004 2208.110107 220.962006 2334.419922 272.959015 4963.910156 300.377014 2502.080078 308.945007 2810.149902 318.718994 3049.159912 322.820007 3400.459961 329.028992 37159.601562 408.996002 4898.279785 426.821991 13386.900391 427.006012 143055.0 427.071014 5287.160156 END IONS BEGIN IONS TITLE=CCMSLIB00010126341 PEPMASS=202.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126341 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126341 SCANS=23905 55.1157 94262.203125 71.024803 4190480.0 73.040703 129553.0 107.237999 94393.796875 110.459 116788.0 129.059006 691549.0 130.065994 4502560.0 145.076996 125384.0 161.048004 3087440.0 182.376999 98183.0 185.072006 185441.0 202.098999 19954300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126342 PEPMASS=146.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-acetamido-3-hydroxypropanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CO)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) INCHIAUX=JJIHLJJYMXLCOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126342 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126342 SCANS=23906 50.163898 59952.601562 57.034 172356.0 60.992699 145676.0 66.755402 66111.898438 70.029404 1512720.0 72.045097 469787.0 74.024399 8969210.0 84.045303 3678010.0 98.024597 2723850.0 98.134201 81394.703125 104.035004 904283.0 116.035004 2843280.0 146.035004 75520.796875 146.046005 883477.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126343 PEPMASS=116.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5-Aminovaleric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(=O)O INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126343 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126343 SCANS=23907 52.0924 9320.290039 68.739899 10697.700195 73.9795 10648.0 77.800797 12002.599609 77.979103 11446.0 79.396797 9088.740234 84.7668 10244.099609 116.071999 804154.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126344 PEPMASS=288.12 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ophthalmic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=JCMUOFQHZLPHQP-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126344 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126344 SCANS=23908 59.013199 314158.0 59.7047 141081.0 72.008301 174140.0 74.019897 195554.0 74.024399 3528130.0 82.029297 199221.0 85.552803 126110.0 100.040001 943764.0 102.056 927872.0 104.310997 167906.0 112.040001 889148.0 115.086998 2311850.0 125.071999 727111.0 127.052002 139003.0 128.035004 3868680.0 137.431 150872.0 139.087997 195805.0 141.065994 1495350.0 145.061005 205430.0 146.044998 543332.0 151.087997 859663.0 159.076996 3771820.0 167.046005 994713.0 169.098007 1090620.0 185.057007 211889.0 195.076996 5428580.0 208.108994 500145.0 210.766006 218689.0 213.089005 945909.0 226.119003 2688360.0 270.109009 6868110.0 270.140991 293147.0 288.119995 11634800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126345 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=17199-29-0 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 INCHIAUX=IWYDHOAUDWTVEP-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126345 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126345 SCANS=23909 67.014801 26696.699219 67.245796 26903.5 73.9795 26426.699219 76.296898 28564.400391 84.422096 28608.800781 92.411102 45988.800781 97.750397 29976.400391 98.630898 29370.0 101.968002 27486.099609 107.050003 809728.0 121.029999 50031.898438 123.811996 27409.599609 151.039993 1022140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126346 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(R)-(-)-Mandelic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)c1ccccc1 INCHI=InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m1/s1 INCHIAUX=IWYDHOAUDWTVEP-SSDOTTSWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126346 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126346 SCANS=23910 52.602699 204072.0 65.460297 210060.0 67.271599 214050.0 73.9795 280036.0 76.790398 220386.0 106.769997 268698.0 107.050003 170394000.0 118.695 232364.0 124.306999 224899.0 131.992004 235714.0 151.039993 4483300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126347 PEPMASS=328.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126347 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126347 SCANS=23911 50.504101 63335.5 51.6092 47333.5 55.953701 57044.800781 60.8675 52561.601562 74.841698 54566.101562 78.953796 80852.796875 78.9589 2197600.0 82.427299 59270.699219 96.969597 226056.0 97.107903 52762.898438 113.764999 67215.601562 118.697998 66130.101562 134.046997 9605280.0 134.985992 212364.0 192.988998 85541.398438 238.539001 60727.398438 246.992004 57081.601562 250.839005 62544.398438 286.269989 61036.601562 327.18399 55886.5 328.045013 17287100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126348 PEPMASS=328.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126348 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126348 SCANS=23912 71.111198 45701.601562 73.974403 50159.300781 78.958801 1331940.0 96.9701 80078.398438 124.551003 47341.800781 134.046997 6440670.0 134.985992 47754.699219 158.009995 56931.898438 192.990997 173041.0 328.04599 11786100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126349 PEPMASS=657.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126349 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126349 SCANS=23913 69.480202 2606.280029 78.145897 3253.100098 78.959099 14390.0 82.427101 3641.610107 99.248001 3350.080078 118.694 2826.72998 118.931999 2726.110107 128.623001 2659.22998 134.046997 86054.296875 180.143005 2792.899902 199.304001 2636.870117 328.045013 366699.0 657.103027 13229.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126350 PEPMASS=657.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126350 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126350 SCANS=23914 65.235199 2841.370117 66.156799 2612.179932 73.977699 3614.719971 78.958801 30650.099609 89.821198 3372.659912 94.571602 2975.169922 134.046997 183485.0 185.473007 3028.409912 218.244995 2879.100098 328.045013 574840.0 341.467987 3222.810059 374.273987 3028.26001 657.10498 21323.199219 657.210022 2784.540039 END IONS BEGIN IONS TITLE=CCMSLIB00010126351 PEPMASS=301.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126351 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126351 SCANS=23915 52.101799 42295.0 59.0135 232702.0 87.4403 47925.398438 241.082993 712207.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126352 PEPMASS=277.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126352 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126352 SCANS=23916 58.951401 7342.240234 68.810799 8120.049805 118.789001 10075.5 145.371002 7836.5 277.18399 33594.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126353 PEPMASS=241.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=thymidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O INCHI=InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 INCHIAUX=IQFYYKKMVGJFEH-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126353 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126353 SCANS=23917 67.234703 258076.0 70.669296 255532.0 73.956001 436853.0 84.876404 238017.0 92.381897 316742.0 104.288002 251129.0 118.653 286517.0 125.036003 539086.0 140.376999 250534.0 151.050995 3014650.0 168.432007 267121.0 220.643997 320974.0 222.102005 258645.0 241.082993 12626400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126354 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxybenzoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(O)c1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=IJFXRHURBJZNAO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126354 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126354 SCANS=23918 53.464001 51267.800781 54.069302 41250.300781 54.949799 42032.898438 72.440498 41463.898438 84.504501 52516.898438 92.417198 67219.101562 93.0345 14325100.0 97.045197 45461.398438 103.779999 43619.101562 106.206001 44552.0 108.022003 69614.398438 136.893005 73381.203125 137.024002 1972400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126355 PEPMASS=322.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-CYTIDYLIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126355 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126355 SCANS=23919 52.190899 12614.400391 52.355801 9640.620117 57.305099 10180.799805 62.574001 8721.679688 70.829697 10998.0 71.756401 10637.599609 78.9589 1171510.0 82.426697 11851.799805 92.4095 15588.0 93.030502 11783.5 96.963303 18468.900391 96.969704 296546.0 110.036003 150206.0 166.052994 18335.5 200.057999 9870.870117 207.990997 11499.799805 211.001007 1806740.0 214.117996 12594.5 218.227997 13191.799805 272.062988 69277.601562 322.045013 1370960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126356 PEPMASS=214.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salsolinol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1NCCc2cc(O)c(O)cc21 INCHI=InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 INCHIAUX=IBRKLUSXDYATLG-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126356 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126356 SCANS=23920 92.414497 5871.419922 132.899994 4093.120117 170.082001 45287.601562 177.904007 75684.0 213.962997 5571.319824 214.046005 30030.300781 214.072006 20716.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126357 PEPMASS=178.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Salsolinol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1NCCc2cc(O)c(O)cc21 INCHI=InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 INCHIAUX=IBRKLUSXDYATLG-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126357 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126357 SCANS=23921 53.519798 35914.5 59.379501 33663.699219 60.563 39548.898438 63.2257 38750.300781 68.051102 34085.601562 79.136497 44100.398438 92.417702 44405.601562 130.723007 36241.0 136.270004 59423.5 149.061005 7303640.0 162.056 1081220.0 178.087006 23710100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126358 PEPMASS=649.783 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="3,3',5'-Triiodo-L-thyronine CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126358 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126358 SCANS=23922 54.098999 149585.0 54.811001 121015.0 55.1894 122039.0 60.571499 132857.0 66.780403 154310.0 72.008904 2938380.0 73.996101 199906.0 118.718002 246186.0 126.904999 45666200.0 136.283997 160718.0 158.059998 136133.0 211.067993 383887.0 329.411011 153393.0 362.134003 172583.0 448.854004 1551290.0 493.223999 146040.0 505.85199 799664.0 522.880005 565786.0 632.755981 2919820.0 649.783997 8510630.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126359 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glucose-1-phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126359 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126359 SCANS=23923 58.419498 7927.069824 60.4632 9005.099609 66.761902 8168.709961 78.958801 1575360.0 87.507401 8005.450195 92.402603 12055.5 96.969597 590088.0 98.1063 8589.549805 104.313004 9946.259766 138.979996 231658.0 157.852005 11070.099609 163.263 8114.290039 202.757996 8905.709961 208.147003 41562.5 241.011993 451066.0 259.02301 874889.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126360 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=galactose-1-phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1 INCHIAUX=HXXFSFRBOHSIMQ-FPRJBGLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126360 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126360 SCANS=23924 66.767403 4219.97998 73.979599 5194.839844 78.958801 725745.0 82.427399 4683.009766 85.870796 4884.160156 92.407997 5143.810059 93.065002 4061.189941 96.969498 332300.0 99.478302 4200.450195 100.555 4667.640137 114.041 4565.700195 118.696999 6545.990234 119.941002 4523.819824 138.979996 78213.601562 186.173996 4528.5 198.425995 4719.589844 233.621994 5771.5 241.011002 117810.0 259.022003 713625.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126361 PEPMASS=390.17 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=s-hexylglutathione CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126361 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126361 SCANS=23925 54.2752 7206.589844 57.722 5812.830078 58.029301 12779.400391 73.976303 7365.009766 74.024399 42352.398438 75.046402 5606.47998 78.637604 6778.569824 82.424797 8421.160156 86.024597 15638.299805 86.907997 6567.850098 87.975304 5669.75 99.056396 34762.5 104.32 12013.5 105.790001 6849.799805 117.073997 15766.099609 128.035004 185174.0 135.056 11382.299805 143.046005 246856.0 146.046005 26723.800781 153.067001 12145.700195 166.054001 10682.200195 167.046005 9194.389648 171.041 7171.990234 179.046005 81785.101562 185.056 8109.72998 210.089005 54402.601562 254.078003 162903.0 261.127991 15825.099609 272.088013 152064.0 372.160004 65853.296875 390.17099 625676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126362 PEPMASS=173.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4033-40-3 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=N)O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126362 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126362 SCANS=23926 52.3741 91389.0 58.029301 10309400.0 60.9748 110825.0 66.415298 90001.898438 70.029503 4518650.0 82.427399 94320.796875 84.045197 775723.0 87.055901 1409720.0 92.410698 122615.0 96.008904 5107690.0 96.992599 154561.0 104.323997 128843.0 111.056 1940170.0 112.040001 228812.0 113.035004 2176400.0 114.018997 6978340.0 118.697998 116822.0 129.067001 724894.0 131.046005 4103020.0 154.947006 239936.0 155.046005 21045100.0 173.056 3555810.0 173.082993 130622.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126363 PEPMASS=128.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126363 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126363 SCANS=23927 51.3465 28375.099609 55.903099 35983.601562 66.762901 32424.199219 68.884804 37022.199219 74.614899 27560.300781 98.138 31424.199219 104.316002 38281.398438 118.949997 30349.099609 128.072006 8107610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126364 PEPMASS=128.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126364 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126364 SCANS=23928 62.3643 38067.398438 70.3125 35846.5 70.492798 36200.5 82.407799 31408.800781 128.072006 9331590.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126365 PEPMASS=182.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126365 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126365 SCANS=23929 56.070702 1354840.0 60.550499 1276670.0 66.033203 1052670.0 66.072998 1088470.0 68.722801 1212720.0 76.8451 1374930.0 80.769798 1148910.0 85.899696 1282770.0 89.780998 1200760.0 92.050697 7697980.0 92.398399 1685560.0 94.029999 1708640.0 104.814003 1266140.0 108.045998 122637000.0 116.771004 1278660.0 118.114998 1432370.0 118.68 1315380.0 120.045998 9879400.0 136.039993 1819060.0 136.235001 1214010.0 138.056 604904000.0 142.356003 1173080.0 158.007004 1707780.0 182.046005 174135008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126366 PEPMASS=365.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126366 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126366 SCANS=23930 59.673199 4561.810059 76.189499 4394.129883 81.917503 4046.350098 82.412201 5892.080078 84.241501 4484.680176 104.300003 5288.75 106.174004 4385.910156 122.616997 4999.330078 137.653 4428.680176 180.567993 4488.029785 182.044998 14375.5 185.432999 4511.779785 188.959 5017.299805 234.738998 4783.569824 262.953003 48457.300781 263.954987 86702.203125 267.015991 5274.970215 290.28299 4982.120117 302.84201 4919.060059 364.886993 16897.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126367 PEPMASS=565.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=UDP-D-glucose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1C1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8+,9-,10+,11-,12-,13?,14-/m1/s1 INCHIAUX=HSCJRCZFDFQWRP-WBRQRZOHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126367 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126367 SCANS=23931 56.143501 17628.699219 67.282097 17347.099609 73.975403 19455.400391 74.322998 16023.200195 78.9589 911864.0 84.200302 16460.800781 92.4049 22009.0 96.969597 380793.0 111.019997 111394.0 134.449997 15508.099609 136.253998 17486.800781 138.979996 29185.400391 150.981003 31881.5 158.016998 27360.0 158.925003 248952.0 166.432007 17182.599609 171.490997 17660.199219 174.979996 21192.300781 209.591995 24318.699219 209.612 37761.800781 211.001999 87123.601562 241.011002 18867.099609 272.958008 75593.601562 305.020996 26289.5 320.977997 94954.203125 323.028015 1427320.0 384.980988 125471.0 402.997986 33279.699219 565.047974 1533390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126368 PEPMASS=253.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl beta-D-galactoside CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 INCHIAUX=HOVAGTYPODGVJG-VOQCIKJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126368 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126368 SCANS=23932 53.417 31060.300781 59.013401 457228.0 62.966999 30368.300781 65.265099 35943.101562 73.732498 35911.199219 82.434097 36531.898438 92.4198 37103.601562 136.268005 37592.699219 158.044998 36530.800781 193.070999 212227.0 197.123993 36203.5 197.143997 40092.898438 203.975998 36772.300781 210.910004 72297.203125 235.028 144807.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126369 PEPMASS=193.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl beta-D-galactoside CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 INCHIAUX=HOVAGTYPODGVJG-VOQCIKJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126369 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126369 SCANS=23933 52.984501 75090.5 55.018398 327758.0 57.034199 191431.0 58.005699 165173.0 59.0135 2594630.0 66.012703 92740.0 69.034401 158683.0 71.009201 167742.0 71.013702 4760330.0 72.993202 199024.0 73.029297 1254020.0 77.212898 78354.703125 83.013702 1025980.0 85.029503 2123640.0 86.001099 650466.0 87.008698 409500.0 89.0243 517425.0 93.113503 95466.898438 95.013702 341546.0 97.029602 914067.0 99.008797 483716.0 101.025002 8060160.0 113.025002 1742850.0 115.040001 83647.203125 125.025002 337845.0 127.040001 353802.0 143.035004 140058.0 161.046005 520984.0 193.072006 7734280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126370 PEPMASS=229.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Methyl beta-D-galactoside CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 INCHIAUX=HOVAGTYPODGVJG-VOQCIKJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126370 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126370 SCANS=23934 59.013401 46065.699219 67.0746 1988.23999 73.9832 2342.649902 84.536301 1971.48999 84.692398 2108.100098 88.707802 2314.080078 93.208199 2168.600098 102.733002 2065.060059 104.330002 2587.389893 117.929001 2304.48999 152.813004 2054.060059 153.513 2180.949951 158.938995 4130.200195 159.940002 10027.400391 204.975006 10924.400391 211.945007 1953.5 228.970993 3277.459961 229.145996 2071.389893 END IONS BEGIN IONS TITLE=CCMSLIB00010126371 PEPMASS=146.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=NMDA CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126371 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126371 SCANS=23935 57.185001 124974.0 59.013401 476941.0 60.396999 121977.0 71.013603 6522120.0 72.795403 112570.0 73.029999 111090.0 77.282204 117743.0 84.045998 179171.0 86.024597 581843.0 86.689499 129611.0 92.4189 198906.0 102.056 13307800.0 104.329002 160793.0 115.003998 15198500.0 128.035004 460015.0 136.268997 157122.0 146.046005 4284160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126372 PEPMASS=162.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126372 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126372 SCANS=23936 73.985603 185759.0 74.2687 174918.0 74.417198 194662.0 92.0252 347503.0 97.1521 169922.0 101.962997 145449.0 104.329002 192790.0 110.189003 185733.0 118.946999 158854.0 119.036003 49121000.0 120.019997 3708620.0 124.526001 147602.0 135.031006 264803.0 144.031006 1305430.0 145.845993 165699.0 158.033997 212797.0 162.042007 95388496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126373 PEPMASS=325.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126373 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126373 SCANS=23937 56.313801 12819.200195 56.4608 13728.099609 60.561798 14172.5 90.552902 13426.5 118.700996 13705.200195 162.042007 423575.0 166.714005 14228.5 210.084 63615.699219 287.519012 14833.700195 325.18399 229905.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126374 PEPMASS=129.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Citraconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C/C(=C/C(=O)O)C(=O)O INCHI=InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2- INCHIAUX=HNEGQIOMVPPMNR-IHWYPQMZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126374 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126374 SCANS=23938 50.062901 66090.398438 54.373001 79044.101562 63.056702 78930.898438 85.029404 11223200.0 92.416 96771.601562 129.018997 717209.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126375 PEPMASS=154.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-histidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126375 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126375 SCANS=23939 58.069199 60784.101562 66.491402 73731.796875 66.761497 81192.203125 67.029602 770493.0 72.008698 1734580.0 74.024399 91115.296875 80.037697 891250.0 81.045403 1169480.0 82.017097 79984.0 88.920303 68573.0 93.045601 8843560.0 93.374397 70118.101562 98.489899 84114.101562 102.627998 73861.898438 104.313004 106592.0 108.056999 1392070.0 109.041 1102750.0 110.071999 3361150.0 110.080002 113487.0 118.041 500639.0 136.052002 1349670.0 136.332993 74656.203125 137.035995 9202850.0 151.037994 116314.0 154.061996 22704200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126376 PEPMASS=149.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-ribofuranose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C5H10O5/c6-1-2-3(7)4(8)5(9)10-2/h2-9H,1H2/t2-,3-,4-,5?/m1/s1 INCHIAUX=HMFHBZSHGGEWLO-SOOFDHNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126376 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126376 SCANS=23940 55.836102 2510.600098 56.574402 2691.469971 59.0135 4209.689941 82.268898 3002.139893 89.0243 3980.76001 104.317001 5331.799805 108.771004 3336.699951 118.686996 2905.090088 120.386002 3156.409912 END IONS BEGIN IONS TITLE=CCMSLIB00010126377 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ribitol///ribitol///D-ribitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126377 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126377 SCANS=23941 55.018398 457808.0 57.033798 166584.0 58.005501 581478.0 59.013302 6526920.0 71.013496 15514200.0 72.992699 566104.0 73.029198 1660680.0 73.979401 115811.0 75.008301 176896.0 82.428497 145542.0 83.013603 1698670.0 84.120697 117598.0 85.029503 1455650.0 87.008499 1016110.0 87.077301 109565.0 89.0243 15872000.0 92.412102 153144.0 99.008797 141930.0 101.024002 16218500.0 103.039001 153637.0 113.024002 918935.0 118.691002 113782.0 119.035004 1998520.0 131.035004 539094.0 133.050003 586646.0 136.255005 132050.0 149.044998 198984.0 151.061005 4339180.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126378 PEPMASS=187.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ribitol///ribitol///D-ribitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126378 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126378 SCANS=23942 52.2845 1903.849976 52.402 2146.330078 58.325699 2221.100098 61.699501 2151.629883 62.778999 1893.410034 82.421799 2289.629883 85.029297 28799.599609 89.0243 2684.22998 97.065598 3301.620117 104.319 3297.820068 125.097 84567.796875 125.541 2051.889893 129.018997 47288.101562 158.016998 2147.870117 187.061005 2725.040039 187.097 51294.0 187.132996 2756.600098 END IONS BEGIN IONS TITLE=CCMSLIB00010126379 PEPMASS=211.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Ribitol///ribitol///D-ribitol CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- INCHIAUX=HEBKCHPVOIAQTA-ZXFHETKHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126379 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126379 SCANS=23943 73.968399 5542.299805 76.457703 5396.689941 82.415901 6955.97998 85.029297 34604.199219 86.184097 5485.669922 89.024597 5915.149902 100.016998 6015.200195 115.919998 8984.080078 119.846001 5890.810059 128.386002 7186.319824 129.020004 57306.101562 135.294006 6196.140137 158.003006 6622.02002 202.705002 6742.72998 END IONS BEGIN IONS TITLE=CCMSLIB00010126380 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xylitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)C(O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? INCHIAUX=HEBKCHPVOIAQTA-NGQZWQHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126380 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126380 SCANS=23944 55.018501 104547.0 57.0341 58715.601562 58.005699 356461.0 59.013401 4020880.0 59.880199 52364.5 69.034203 61750.800781 71.013603 6132890.0 72.992897 419130.0 73.029297 1566320.0 73.982498 48900.699219 75.008797 54371.101562 83.013603 253814.0 85.029404 809657.0 86.000504 45675.5 87.008499 328314.0 89.0243 7082650.0 91.039803 309626.0 92.417099 60575.699219 97.029404 309504.0 101.024002 3283720.0 103.040001 54480.800781 111.224998 46292.101562 113.025002 421274.0 119.035004 460229.0 131.035004 288785.0 133.050003 118882.0 149.044998 96321.5 151.061005 5252570.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126381 PEPMASS=187.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xylitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)C(O)[C@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5? INCHIAUX=HEBKCHPVOIAQTA-NGQZWQHPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126381 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126381 SCANS=23945 54.846401 1829.630005 57.120499 1905.670044 59.0135 7911.129883 59.914902 2121.370117 73.986702 2380.090088 75.291 2048.679932 75.8321 2150.189941 77.127602 1867.26001 82.433899 2810.5 85.736504 1909.040039 89.0242 17283.199219 95.399101 1951.719971 100.926003 4907.040039 104.333 2051.360107 114.902 2217.070068 125.097 90128.203125 142.932999 3224.909912 143.072006 2300.790039 169.087997 3093.48999 186.923004 3360.889893 187.041 3814.699951 187.098007 49091.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126382 PEPMASS=187.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-arabitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)C(O)[C@@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126382 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126382 SCANS=23946 59.0135 8037.75 89.0243 13271.099609 97.065804 4226.660156 99.926201 2223.659912 100.926003 3755.370117 104.325996 1988.76001 118.817001 1892.849976 125.097 77397.601562 127.115997 1897.300049 148.039001 2127.25 155.307999 2091.580078 158.602997 2163.209961 169.087006 2327.75 177.328003 1897.72998 186.923996 2699.98999 187.098007 52797.800781 187.134003 2398.429932 END IONS BEGIN IONS TITLE=CCMSLIB00010126383 PEPMASS=151.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-arabitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)C(O)[C@@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126383 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126383 SCANS=23947 50.404598 41225.699219 55.018398 59890.5 57.034 192132.0 58.005402 289578.0 59.013302 3499710.0 66.766296 52577.5 71.013496 7521080.0 72.992798 452110.0 73.029099 1027370.0 73.977898 47354.5 75.0084 83261.0 83.013603 520651.0 85.029297 942716.0 87.008698 602700.0 89.0242 7411620.0 89.837997 58137.800781 99.0084 51227.101562 101.024002 6003690.0 103.039001 77515.101562 109.859001 42056.601562 113.025002 366478.0 119.035004 717895.0 131.035004 417462.0 131.052002 46986.800781 133.050995 469931.0 149.044998 98675.101562 151.061005 3667460.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126384 PEPMASS=211.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-arabitol CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)C(O)[C@@H](O)CO INCHI=InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4-/m0/s1 INCHIAUX=HEBKCHPVOIAQTA-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126384 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126384 SCANS=23948 55.506901 1866.680054 59.013699 2498.219971 67.637398 1862.859985 78.959 3794.189941 89.0242 12938.400391 92.409897 2108.73999 96.647003 1946.98999 118.692001 2609.51001 119.669998 2013.560059 126.902 2309.560059 166.977005 10018.5 178.910995 3545.810059 210.819 3584.830078 210.981995 4407.720215 END IONS BEGIN IONS TITLE=CCMSLIB00010126385 PEPMASS=579.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Udp-glucuronic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1 INCHIAUX=HDYANYHVCAPMJV-LXQIFKJMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126385 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126385 SCANS=23949 53.861401 4735.569824 58.100899 4055.77002 63.461601 4698.75 64.102402 4723.700195 78.958801 450158.0 82.425003 5487.569824 83.556602 4945.830078 96.969597 122215.0 104.310997 4549.419922 111.019997 215201.0 118.693001 6131.279785 138.981003 6866.819824 158.925003 416958.0 174.979996 17551.300781 176.936005 9844.530273 192.990997 29034.400391 211.003006 20443.900391 211.320999 6097.629883 228.537994 4892.779785 236.979996 4569.310059 248.641998 4372.470215 254.990997 233512.0 272.957001 106464.0 280.02301 7786.040039 290.968994 9286.900391 305.016998 62961.300781 323.028015 376911.0 384.984009 82778.703125 402.994995 662077.0 579.026978 1267100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126386 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trehalose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126386 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126386 SCANS=23950 58.0056 18535.300781 59.013401 345908.0 71.013603 302659.0 72.992897 31307.800781 73.029198 11334.700195 75.341698 6898.990234 83.013802 14028.900391 85.029297 29277.400391 85.254402 6646.529785 86.012199 7436.660156 87.008499 38416.101562 89.0243 827253.0 101.025002 302382.0 104.318001 11966.400391 105.964996 7313.209961 113.025002 214777.0 119.035004 454534.0 131.035004 53780.800781 143.035004 95014.296875 149.046005 45845.898438 161.046005 124180.0 179.042007 17428.5 179.056 602928.0 341.109009 1117100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126387 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trehalose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126387 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126387 SCANS=23951 54.2859 5366.379883 59.274899 5280.049805 66.760002 5498.52002 71.269897 5801.740234 88.041 4621.439941 92.402901 6511.109863 103.179001 4913.77002 278.751007 4963.390137 341.109009 11906.900391 377.085999 257942.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126388 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=trehalose CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126388 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126388 SCANS=23952 55.7215 26265.0 59.013401 279100.0 66.758301 29540.5 71.013496 263203.0 89.0243 569874.0 101.025002 229497.0 104.309998 26135.400391 110.768997 24816.800781 113.025002 199172.0 113.961998 33061.699219 116.733002 24166.099609 119.035004 281997.0 121.710999 26548.800781 130.25 33629.699219 131.460999 25408.099609 141.268005 28319.699219 161.046005 55837.101562 163.003006 29197.0 179.056 418186.0 251.895004 28742.0 341.109009 2988860.0 401.130005 63818.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126389 PEPMASS=377.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126389 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126389 SCANS=23953 57.9035 10649.200195 58.971401 10477.299805 69.486702 11038.400391 106.656998 10407.099609 144.044998 17214.800781 158.134003 10694.0 165.791 10547.5 185.440994 12001.5 188.035004 20973.199219 295.858002 13096.099609 303.002991 12908.0 312.519989 11939.599609 332.394012 12812.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126390 PEPMASS=188.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126390 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126390 SCANS=23954 62.7752 794435.0 70.710197 936586.0 92.407402 984332.0 99.079102 988317.0 104.316002 1083890.0 144.044998 594902016.0 158.011993 1221850.0 159.033005 14046100.0 188.035004 27929100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126391 PEPMASS=321.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-Thymidylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O INCHI=InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 INCHIAUX=GYOZYWVXFNDGLU-XLPZGREQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126391 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126391 SCANS=23955 63.441799 16835.900391 66.101402 17513.5 73.980003 20602.900391 78.958801 2137580.0 94.424599 17857.199219 96.969597 361437.0 98.439697 18410.699219 104.324997 21256.099609 125.036003 912772.0 136.257004 18706.199219 137.772003 17414.0 144.089005 18337.900391 150.979996 26703.5 158.330994 17844.300781 175.311005 20120.400391 176.996002 417537.0 195.005997 1595860.0 208.149002 114060.0 218.908997 20140.400391 220.720993 25637.0 321.049011 2946140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126392 PEPMASS=184.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Phospho-D-Glyceric Acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](CO)OP(=O)(O)O INCHI=InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 INCHIAUX=GXIURPTVHJPJLF-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126392 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126392 SCANS=23956 53.893398 33406.898438 62.619099 36055.101562 66.7603 43301.101562 68.433098 34320.800781 78.9589 11818300.0 96.969704 5010650.0 136.964996 35092.199219 166.975006 455903.0 184.985992 1552390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126393 PEPMASS=370.979 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Phospho-D-Glyceric Acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](CO)OP(=O)(O)O INCHI=InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 INCHIAUX=GXIURPTVHJPJLF-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126393 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126393 SCANS=23957 51.0023 2502.139893 63.173199 2642.820068 73.976601 2291.919922 76.693802 2223.23999 78.9589 78223.203125 87.442299 2218.899902 89.621803 2167.98999 92.408096 4607.509766 96.969803 30286.400391 102.794998 2883.620117 104.317001 2388.72998 166.975006 3734.879883 167.386002 2338.439941 184.985992 273145.0 296.217987 2181.26001 END IONS BEGIN IONS TITLE=CCMSLIB00010126394 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lactose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QKKXKWKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126394 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126394 SCANS=23958 52.905499 1872.859985 54.5774 1893.900024 55.137699 2289.199951 59.013302 3098.48999 66.772003 2735.100098 71.013603 5211.100098 77.702003 2162.409912 78.861702 2038.410034 79.179497 2029.98999 80.413597 2610.169922 83.013702 2910.679932 89.024399 4488.25 97.029602 3013.939941 101.024002 11277.099609 137.520996 2154.090088 149.975006 2220.290039 161.046005 13640.599609 176.104004 2536.620117 179.056 2574.449951 185.470993 2358.689941 239.440002 2667.429932 247.251999 2360.939941 END IONS BEGIN IONS TITLE=CCMSLIB00010126395 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=lactose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QKKXKWKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126395 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126395 SCANS=23959 59.0131 4976.779785 71.013298 18666.599609 73.029198 3801.199951 75.4683 3037.02002 84.221001 3526.48999 89.0242 18340.400391 97.029404 7268.870117 101.024002 25575.800781 104.329002 4156.089844 114.667 3517.389893 119.033997 4373.029785 122.014999 3715.219971 143.035004 6388.859863 145.018997 3486.23999 161.044998 91025.703125 179.056 57635.199219 185.473007 5139.839844 208.768997 20011.300781 243.164993 3622.449951 303.020996 12087.799805 377.085999 117863.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126396 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=maltose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12-/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-PICCSMPSSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126396 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126396 SCANS=23960 55.5382 3024.459961 68.456802 2047.47998 71.013603 2753.560059 85.138802 2269.389893 89.024696 9490.120117 101.025002 12111.5 104.333 3361.820068 119.035004 3101.959961 136.279007 2450.0 143.035004 3307.429932 161.044998 27498.099609 179.056 15003.0 221.067001 11504.299805 263.078003 3855.629883 281.088013 2867.659912 377.084015 22133.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126397 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cellobiose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-CUHNMECISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126397 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126397 SCANS=23961 54.2854 2311.77002 64.036301 2467.449951 71.013496 12144.599609 73.029198 5745.640137 81.581703 2809.810059 82.213303 2682.790039 89.024399 14016.799805 97.029297 6315.390137 98.730904 2522.340088 101.025002 33836.898438 104.316002 2931.709961 107.330002 2462.719971 113.024002 2818.070068 119.035004 4246.410156 126.258003 2315.889893 136.25 3078.22998 143.035004 11713.0 161.046005 95681.898438 171.983994 3126.370117 179.056 36632.699219 213.819 3824.699951 263.076996 13142.299805 341.109009 6069.740234 377.085999 122140.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126398 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cellobiose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-CUHNMECISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126398 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126398 SCANS=23962 59.013401 20588.5 71.013496 27961.800781 73.969498 3122.959961 82.4198 2863.52002 87.008904 2497.209961 87.783401 2227.959961 89.0243 66690.703125 101.025002 25110.300781 113.025002 13896.5 119.035004 24087.5 143.035004 5589.180176 150.057007 2349.649902 161.044998 12444.700195 179.056 36455.398438 185.442993 2494.949951 213.992996 2527.350098 244.729004 2404.620117 256.226013 2170.949951 341.108002 64979.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126399 PEPMASS=218.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=O-succinyl-L-homoserine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 INCHIAUX=GNISQJGXJIDKDJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126399 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126399 SCANS=23963 52.548801 1921.369995 62.205299 1931.890015 72.045303 3325.929932 73.029404 12838.799805 81.390503 2503.830078 82.0299 8258.879883 94.0308 2066.02002 98.024803 16927.400391 100.040001 40891.300781 102.007004 2035.51001 110.125 1853.699951 117.018997 52390.800781 118.051003 120110.0 136.253998 2721.050049 156.067001 12793.299805 192.242004 2953.469971 200.057007 38676.101562 206.822998 2459.949951 212.819 2389.550049 END IONS BEGIN IONS TITLE=CCMSLIB00010126400 PEPMASS=153.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME="2,3-Dihydroxybenzoic acid CollisionEnergy:102040" [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccc(O)c1O INCHI=InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11) INCHIAUX=GLDQAMYCGOIJDV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126400 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126400 SCANS=23964 81.034302 1580760.0 82.431801 793714.0 108.022003 7432430.0 109.029999 421308992.0 153.018997 279851008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126401 PEPMASS=189.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=14289-34-0 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 INCHIAUX=GMKMEZVLHJARHF-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126401 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126401 SCANS=23965 59.013302 4684.620117 66.759499 2734.340088 67.900101 2903.610107 72.008797 63935.800781 72.044998 6658.0 74.024498 4679.870117 74.916397 2918.959961 79.886299 2697.570068 81.506104 3697.0 83.050201 3049.850098 94.779198 2907.100098 98.060898 3334.47998 109.077003 5118.0 110.060997 12547.200195 111.044998 86456.398438 126.056 72842.203125 127.040001 5892.609863 127.087997 63236.398438 128.072006 453324.0 136.242996 3513.189941 145.098007 32844.398438 171.031006 6101.0 171.078003 176037.0 172.061996 38845.699219 189.087997 750243.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126402 PEPMASS=218.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126402 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126402 SCANS=23966 71.013397 5299480.0 71.049896 2197550.0 73.986702 343650.0 86.090401 259217.0 88.040199 57751200.0 88.6642 257101.0 92.419098 370366.0 95.589699 248831.0 99.045303 483381.0 100.171997 256866.0 104.332001 327349.0 106.447998 247289.0 116.035004 370193.0 116.071999 492305.0 118.707001 397105.0 129.054993 289155.0 146.082001 27280200.0 185.475998 340112.0 218.102997 20737700.0 219.617004 283575.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126403 PEPMASS=437.214 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126403 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126403 SCANS=23967 56.8871 18030.400391 66.133499 19300.699219 71.723297 19197.900391 82.440598 22585.199219 85.013298 18423.099609 88.040199 248302.0 92.4179 18718.099609 146.082993 86831.0 180.815002 18936.0 208.593002 32990.699219 208.617004 79052.898438 218.102997 686520.0 242.455002 19708.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126404 PEPMASS=170.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126404 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126404 SCANS=23968 56.723301 1832.77002 71.049599 1893.530029 82.416 2496.840088 86.333702 2054.47998 89.733398 2165.879883 126.093002 3419.649902 134.046997 152590.0 151.988998 1961.939941 155.143005 2167.060059 END IONS BEGIN IONS TITLE=CCMSLIB00010126405 PEPMASS=134.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126405 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126405 SCANS=23969 58.1063 1699.130005 63.010502 1703.949951 74.654503 1925.400024 80.959702 3568.350098 80.964996 102617.0 83.518303 1873.420044 92.0252 11653.0 92.399902 1955.650024 107.036003 60928.800781 116.920998 29803.099609 133.992004 10795.5 134.046997 326077.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126406 PEPMASS=178.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=S-Carboxymethyl-L-cysteine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CSCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126406 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126406 SCANS=23970 51.664101 2080.98999 51.966301 1960.939941 70.039299 2050.350098 74.006699 3143.449951 82.442902 2467.620117 86.024498 8999.5 90.985802 635087.0 104.336998 2157.649902 116.016998 16037.799805 118.718002 2555.909912 136.279007 2603.439941 139.391998 2092.639893 178.018005 11531.299805 END IONS BEGIN IONS TITLE=CCMSLIB00010126407 PEPMASS=151.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxyphenylacetic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cccc(O)c1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126407 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126407 SCANS=23971 65.039398 111684.0 66.762703 16688.800781 79.0186 23612.199219 79.055099 34945.5 81.034401 62853.800781 83.050102 74921.703125 92.413597 17508.099609 93.027802 29046.0 93.0345 736681.0 95.013802 34604.5 95.050102 61203.601562 104.325996 16601.0 107.050003 2183230.0 108.021004 177276.0 109.028999 104990.0 111.045998 28810.599609 118.697998 18013.199219 121.029999 820434.0 122.037003 18479.900391 124.418999 16596.0 135.606003 14476.900391 141.207001 14397.599609 151.026001 235172.0 151.041 64693.398438 151.059006 32994.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126408 PEPMASS=303.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Hydroxyphenylacetic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cccc(O)c1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126408 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126408 SCANS=23972 55.6922 4094.860107 56.454899 3374.080078 69.445297 3884.840088 73.980904 5244.620117 82.4282 4076.050049 136.257996 4463.259766 138.037994 4336.819824 191.533997 4469.310059 200.875 3572.620117 284.919006 4521.609863 END IONS BEGIN IONS TITLE=CCMSLIB00010126409 PEPMASS=102.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Aminoisobutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(N)C(=O)O INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126409 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126409 SCANS=23973 51.862598 26474.5 66.775703 26585.400391 73.304703 28291.800781 82.437401 32270.300781 85.0224 26372.800781 92.422501 28134.800781 102.056 4836170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126410 PEPMASS=386.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dCDP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(O)n1 INCHI=InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=FTDHDKPUHBLBTL-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126410 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126410 SCANS=23974 50.550598 1953.050049 52.9324 2240.139893 58.453999 2163.22998 73.967903 2247.72998 73.973198 2124.280029 76.357498 2103.860107 78.068703 2269.570068 78.958702 116833.0 87.960297 2100.659912 92.398903 4081.02002 96.969704 4704.640137 104.306999 3943.649902 136.244003 2405.77002 158.925003 69934.5 166.054001 10316.700195 256.962006 11206.700195 274.972992 12558.799805 278.796997 2607.320068 368.003998 18596.300781 386.015991 177356.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126411 PEPMASS=88.0404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=sarcosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNCC(=O)O INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126411 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126411 SCANS=23975 66.762199 19507.599609 67.069 19254.0 88.040199 1867530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126412 PEPMASS=114.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=MALEAMIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)/C=C\C(=O)O INCHI=InChI=1S/C4H5NO3/c5-3(6)1-2-4(7)8/h1-2H,(H2,5,6)(H,7,8)/b2-1- INCHIAUX=FSQQTNAZHBEJLS-UPHRSURJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126412 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126412 SCANS=23976 53.639 1839.77002 70.029503 70659.796875 71.789101 1816.25 82.424004 2403.790039 83.422699 2152.620117 94.282204 2113.919922 104.308998 2356.97998 113.926003 2379.439941 114.018997 3974.610107 END IONS BEGIN IONS TITLE=CCMSLIB00010126413 PEPMASS=137.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-HYDROXYBENZOIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)cc1 INCHI=InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126413 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126413 SCANS=23977 56.3564 461723.0 92.405098 519057.0 93.034401 215892992.0 99.807297 435977.0 118.689003 516348.0 137.024002 16411100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126414 PEPMASS=159.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-Oxoadipic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC(=O)C(=O)O INCHI=InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11) INCHIAUX=FGSBNBBHOZHUBO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126414 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126414 SCANS=23978 51.003101 37645.0 59.0135 11918600.0 67.759697 39700.898438 69.034302 57595.199219 71.013802 187293.0 71.050301 41637.699219 87.008698 297318.0 87.045097 1577820.0 93.221199 37074.101562 97.029602 441348.0 115.040001 4432210.0 156.975998 41463.300781 159.029999 1432050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126415 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=erythraric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)[C@@H](O)C(=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2+ INCHIAUX=FEWJPZIEWOKRBE-XIXRPRMCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126415 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126415 SCANS=23979 56.552898 39205.5 58.005402 53227.800781 59.013401 1020340.0 59.384701 36952.101562 59.441898 33646.0 72.992996 3049230.0 75.0084 64263.898438 80.0896 33075.5 87.008797 4264740.0 92.867798 37216.699219 103.003998 789040.0 104.319 41489.699219 105.019997 443525.0 117.149002 38926.601562 122.733002 37099.5 130.998993 196780.0 136.244995 38725.601562 149.009003 2287440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126416 PEPMASS=149.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=147-71-7 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 INCHIAUX=FEWJPZIEWOKRBE-LWMBPPNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126416 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126416 SCANS=23980 58.005501 93113.703125 59.0135 1000930.0 66.762703 53401.398438 72.992897 4307860.0 73.976196 50647.898438 74.379402 68929.296875 75.008499 74011.796875 85.643501 44687.5 87.008698 6256040.0 95.722298 49081.101562 103.003998 924724.0 105.018997 458428.0 105.753998 49844.0 117.817001 44712.800781 130.998993 232251.0 141.867004 44551.800781 149.009003 3777160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126417 PEPMASS=184.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=147-71-7 CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1 INCHIAUX=FEWJPZIEWOKRBE-LWMBPPNESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126417 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126417 SCANS=23981 50.4459 2127.939941 59.013401 4796.160156 78.9589 436268.0 96.969597 201537.0 103.040001 28341.5 104.316002 2735.389893 147.061996 1802.619995 166.975998 12635.200195 184.985992 56321.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126418 PEPMASS=135.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=hypoxanthine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126418 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126418 SCANS=23982 65.014099 1037610.0 66.0093 280209.0 68.760696 141934.0 70.6063 133179.0 73.334297 148220.0 75.666603 133793.0 79.0317 129990.0 92.025299 37665900.0 104.329002 159989.0 107.037003 182907.0 129.300003 155761.0 133.016006 352579.0 134.895004 548340.0 135.031006 41312500.0 136.264999 180513.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126419 PEPMASS=204.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126419 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126419 SCANS=23983 92.405502 952356.0 104.320999 1133570.0 116.051003 12554800.0 118.697998 818154.0 159.031998 1634450.0 160.039993 338171008.0 175.026001 1427610.0 200.938995 779053.0 204.029999 61807500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126420 PEPMASS=451.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Nitro-L-tyrosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126420 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126420 SCANS=23984 54.771 5408.580078 104.316002 7826.52002 107.500999 6168.310059 158.018997 7656.259766 163.052002 41092.300781 181.061996 7319.609863 208.772003 11361.0 208.792999 29709.300781 223.020996 6530.180176 225.052002 145970.0 251.585999 7081.839844 379.11499 7023.290039 385.524994 5772.930176 END IONS BEGIN IONS TITLE=CCMSLIB00010126421 PEPMASS=225.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-Nitro-L-tyrosine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126421 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126421 SCANS=23985 59.977001 118764.0 73.974998 170165.0 92.403702 140707.0 108.022003 245293.0 118.028999 196406.0 118.684998 148675.0 119.050003 1629200.0 121.029999 152224.0 122.037003 194575.0 134.037003 581701.0 134.061005 2028220.0 135.031006 159922.0 136.039993 3415700.0 138.020004 647136.0 148.041 264819.0 150.054993 188537.0 151.026993 2139860.0 163.050995 15030500.0 164.035004 4649790.0 164.059006 137151.0 172.776993 127742.0 180.054001 177415.0 181.061996 5955670.0 183.018005 1370910.0 208.024994 292366.0 225.052002 6589450.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126422 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-mannitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126422 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126422 SCANS=23986 55.2318 36485.601562 56.381199 32618.0 57.034 65874.5 58.005402 208797.0 59.013401 1785300.0 66.769699 34881.398438 67.886703 33872.800781 71.013496 3023460.0 72.992699 164868.0 73.029198 590336.0 75.008499 31534.099609 83.013603 278779.0 85.029297 804097.0 87.008499 173097.0 89.0243 3847480.0 97.029099 161926.0 99.008698 40370.101562 101.024002 3986580.0 104.328003 36803.199219 113.025002 449016.0 115.040001 183251.0 119.035004 687301.0 131.035004 298273.0 149.046005 174078.0 149.292007 33474.300781 161.046005 44026.898438 163.061005 1025550.0 167.057007 35001.898438 181.072006 4042520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126423 PEPMASS=217.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-mannitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-KVTDHHQDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126423 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126423 SCANS=23987 59.013401 921616.0 78.791901 8488.019531 92.411301 11842.599609 103.007004 8735.959961 104.325996 12002.599609 111.632004 8725.639648 132.983002 10088.099609 134.186005 10950.599609 158.029999 11580.200195 169.847 10695.0 174.975998 18719.300781 174.992996 442419.0 181.072006 96471.796875 211.166 18093.699219 217.003006 456565.0 217.026001 20380.5 217.046005 13309.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126424 PEPMASS=217.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Sorbitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126424 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126424 SCANS=23988 53.1092 24047.900391 73.975899 28193.5 75.209099 24520.199219 82.425598 25691.900391 92.4105 26309.5 97.259697 26549.699219 101.064003 21741.800781 104.319 21772.900391 112.065002 25071.800781 181.072006 269144.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126425 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=galactitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126425 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126425 SCANS=23989 50.153801 74245.398438 55.0182 106638.0 57.034 137310.0 58.005402 285465.0 59.013302 2613050.0 62.9771 62887.800781 69.033997 69324.0 71.013496 5510100.0 72.992699 137679.0 73.029198 1029040.0 73.977501 98946.898438 75.782799 69539.398438 83.013702 719882.0 85.029297 1329660.0 87.0084 147196.0 89.0242 6441570.0 92.410896 72624.296875 97.029297 290979.0 98.445801 70200.296875 99.008102 84142.601562 101.024002 12533100.0 113.024002 1033550.0 114.612999 69185.398438 115.040001 403024.0 119.035004 2542460.0 127.745003 74319.601562 131.035004 470777.0 133.281998 64192.0 149.044998 443586.0 161.046005 172310.0 163.061005 2029080.0 181.072006 9768480.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126426 PEPMASS=181.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Sorbitol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126426 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126426 SCANS=23990 57.034199 18333.400391 58.005501 83497.101562 59.013302 867563.0 69.034103 28624.800781 71.013496 1588180.0 72.992599 90301.101562 73.029099 566430.0 75.008301 19303.300781 83.013603 89529.796875 85.029297 320918.0 87.008499 100351.0 89.0242 1876480.0 89.860001 17859.199219 90.038696 16108.900391 91.0401 28472.400391 97.029297 136765.0 101.024002 1695190.0 104.321999 26315.300781 113.024002 230452.0 115.040001 140083.0 119.035004 387591.0 121.051003 29198.099609 131.035004 105799.0 142.563995 18691.199219 149.044998 74492.5 161.046005 35697.800781 163.061005 213176.0 181.072006 2797110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126427 PEPMASS=491.194 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126427 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126427 SCANS=23991 51.342999 54492.601562 52.930401 73645.703125 59.564999 55104.800781 61.908901 56239.601562 73.594002 59778.699219 73.981201 62429.800781 74.024696 79774.101562 88.546501 61145.898438 92.410301 65890.601562 187.759003 77766.703125 203.082993 137183.0 211.947006 126279.0 245.093994 1414140.0 349.816986 67723.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126428 PEPMASS=217.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=galactitol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO INCHI=InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6- INCHIAUX=FBPFZTCFMRRESA-GUCUJZIJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126428 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126428 SCANS=23992 51.796101 10380.0 59.013401 312201.0 59.016499 10892.700195 62.2896 8602.379883 82.431702 8987.759766 139.5 9134.339844 140.343002 8510.280273 174.992004 130812.0 181.070999 86866.5 190.75 8495.650391 217.003006 138411.0 217.048004 16912.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126429 PEPMASS=245.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126429 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126429 SCANS=23993 51.140598 414130.0 58.0294 3186500.0 65.742699 394404.0 67.439796 387158.0 69.057098 413780.0 70.0261 481222.0 70.029701 7712440.0 74.024597 26381300.0 82.421799 679107.0 87.788101 387119.0 98.024902 4529910.0 101.972 423786.0 104.315002 422502.0 116.036003 18246700.0 116.050003 5176350.0 142.067001 655251.0 159.093002 754942.0 172.615997 422154.0 183.093002 426328.0 201.104996 4572090.0 203.082993 49040800.0 209.337997 425214.0 211.261993 610238.0 211.281006 926457.0 245.093994 51925500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126430 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-glucaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1 INCHIAUX=DSLZVSRJTYRBFB-LLEIAEIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126430 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126430 SCANS=23994 52.890701 27437.0 57.0341 373897.0 59.013401 369010.0 62.301498 26630.099609 63.487801 31339.099609 68.997902 58257.800781 71.013702 518748.0 72.992897 171921.0 73.028999 43793.0 75.0084 184115.0 79.547501 33913.101562 83.014099 53515.300781 83.689903 35245.398438 84.0214 187810.0 85.029404 6088070.0 86.237198 29322.699219 87.008499 150590.0 89.0243 496038.0 97.815201 34046.0 101.025002 43911.300781 103.003998 144575.0 104.32 35208.800781 111.009003 289095.0 115.002998 64911.5 116.917999 40033.601562 118.695 32967.199219 119.217003 29548.699219 129.018997 562699.0 133.014008 631308.0 147.029999 314785.0 173.007996 155566.0 191.020004 1837260.0 209.029999 1744070.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126431 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=galactaric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O INCHI=InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2+,3+,4- INCHIAUX=DSLZVSRJTYRBFB-DUHBMQHGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126431 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126431 SCANS=23995 51.708401 16018.599609 54.313499 13012.400391 57.0341 186201.0 59.013302 158028.0 60.5532 18493.099609 68.997704 23415.5 71.013496 238344.0 72.992798 37725.0 75.0084 24102.300781 83.013397 30630.599609 84.0215 101091.0 85.029297 2586190.0 87.008797 36642.5 89.0243 270119.0 98.908096 15463.099609 103.002998 76004.601562 121.222 14726.099609 129.018997 149337.0 133.014008 414123.0 141.944 16496.5 147.029999 96374.101562 185.479004 17070.0 191.020004 386338.0 205.537994 16102.900391 209.029999 1081970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126432 PEPMASS=243.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126432 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126432 SCANS=23996 66.034698 1547520.0 82.029602 2701880.0 86.691002 295821.0 96.0457 307772.0 110.025002 25643500.0 111.019997 1781710.0 117.262001 239696.0 122.025002 1407360.0 124.040001 546747.0 140.035004 3144830.0 152.035004 6316480.0 153.031006 2721230.0 189.778 324148.0 200.057007 15041800.0 212.619995 333756.0 243.061996 11577600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126433 PEPMASS=487.132 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126433 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126433 SCANS=23997 61.387001 32058.400391 68.798798 29135.199219 73.963402 39461.199219 108.975998 35495.0 110.025002 459647.0 111.019997 68457.101562 118.664001 34519.398438 136.225998 47264.398438 152.035004 47672.101562 153.029007 47553.800781 153.912003 37737.699219 164.268997 37134.300781 200.056 195311.0 243.061996 1861960.0 276.705994 41134.199219 449.94101 34435.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126434 PEPMASS=279.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126434 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126434 SCANS=23998 63.1064 11482.900391 82.406197 10687.0 89.469498 10357.0 92.386101 12383.700195 104.294998 10806.700195 110.025002 47372.5 111.019997 109485.0 128.082993 11583.0 129.645996 9219.679688 200.057007 21040.300781 210.673004 22322.400391 243.061996 282932.0 279.039001 46527.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126435 PEPMASS=303.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126435 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126435 SCANS=23999 57.5229 5273.509766 59.338299 6156.509766 72.861702 6380.810059 104.296997 7526.169922 118.668999 6710.879883 169.106995 5929.47998 181.225006 7009.959961 210.244995 6124.859863 240.632996 5774.77002 END IONS BEGIN IONS TITLE=CCMSLIB00010126436 PEPMASS=359.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=rosmarinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 INCHIAUX=DOUMFZQKYFQNTF-WUTVXBCWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126436 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126436 SCANS=24000 72.992798 52334.5 81.568298 2844.659912 123.044998 11545.400391 127.932999 3316.300049 133.029999 15062.0 135.044998 43675.300781 142.031006 3326.189941 143.888 2575.25 161.024994 657225.0 162.028 6140.299805 179.035004 75493.898438 197.046005 195069.0 223.024994 3051.570068 262.502014 2909.719971 359.076996 108853.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126437 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=melibiose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 INCHIAUX=DLRVVLDZNNYCBX-ABXHMFFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126437 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126437 SCANS=24001 50.4842 2134.5 59.013302 9165.730469 71.013397 12862.099609 73.9767 3066.51001 82.322403 2086.449951 88.842003 2179.01001 89.024101 27710.400391 92.405899 2692.060059 101.024002 16306.200195 104.317001 2378.280029 113.025002 7265.660156 119.035004 9132.620117 122.652 2441.159912 158.024994 2481.040039 161.044998 4431.25 178.654007 2116.469971 179.056 24266.099609 221.067001 23385.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010126438 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=melibiose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 INCHIAUX=DLRVVLDZNNYCBX-ABXHMFFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126438 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126438 SCANS=24002 52.3587 4386.5 59.013302 23076.599609 66.763397 3682.77002 71.013496 23285.199219 80.134903 3904.800049 89.0242 65166.5 101.024002 39593.898438 111.285004 3575.320068 113.024002 17487.900391 119.035004 21535.900391 128.632996 4285.129883 143.033997 5934.799805 156.852005 3883.610107 161.046005 25049.099609 167.856995 3838.419922 179.056 194864.0 219.306 3906.929932 221.065994 58891.601562 274.40799 4364.560059 278.278015 4018.939941 341.108002 16583.300781 377.084991 140564.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126439 PEPMASS=323.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Uridine 5'-monophosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DJJCXFVJDGTHFX-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126439 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126439 SCANS=24003 78.9589 3139710.0 96.969498 2032320.0 101.324997 25953.5 111.019997 400527.0 117.186996 25936.400391 130.927994 27331.5 138.981003 206103.0 150.979996 210379.0 192.990005 52404.300781 211.001007 490968.0 212.802002 37427.101562 280.02301 332239.0 323.028992 4483340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126440 PEPMASS=74.0247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glycine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)O INCHI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) INCHIAUX=DHMQDGOQFOQNFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126440 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126440 SCANS=24004 55.523602 8697.030273 56.1394 7032.5 63.168098 7325.5 74.024597 1922380.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126441 PEPMASS=171.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=beta-Glycerophosphoric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC(CO)CO INCHI=InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) INCHIAUX=DHCLVCXQIBBOPH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126441 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126441 SCANS=24005 54.543598 5958.189941 70.813499 6854.779785 73.973297 7419.129883 78.9589 4497530.0 92.400002 7226.959961 96.969704 166588.0 104.311996 9019.799805 127.075996 7953.72998 130.182999 7545.859863 152.996002 26685.699219 171.007004 879143.0 171.102997 14040.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010126442 PEPMASS=112.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=creatinine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(O)=NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126442 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126442 SCANS=24006 56.013599 180007.0 58.029099 230792.0 69.009201 314087.0 71.807701 149120.0 79.017403 156977.0 82.43 230274.0 112.052002 63008700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126443 PEPMASS=363.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=5'-Xanthylic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126443 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126443 SCANS=24007 66.219902 4371.410156 78.958801 220427.0 82.4217 6045.040039 86.394699 4593.209961 96.969597 244336.0 136.244995 4800.620117 150.979996 8307.299805 151.026001 270360.0 166.466995 4974.189941 203.720993 4440.669922 211.001007 437812.0 211.832001 10529.299805 247.153 5426.140137 363.035004 672676.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126444 PEPMASS=410.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dADP CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1 INCHI=InChI=1S/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHIAUX=DAEAPNUQQAICNR-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126444 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126444 SCANS=24008 78.958801 217898.0 82.424202 2821.909912 83.969299 2498.47998 92.403 2779.090088 96.969597 16440.699219 134.046997 5867.589844 136.246994 3691.350098 150.654999 2537.300049 158.910004 4846.5 158.925003 145056.0 176.936005 9231.280273 176.996002 5991.370117 195.738007 2696.719971 209.604996 7302.22998 214.014999 3700.590088 256.962006 18100.400391 274.972992 38056.601562 275.003998 3831.23999 328.834991 2566.27002 392.016998 33926.0 398.65799 2441.929932 410.028015 336371.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126445 PEPMASS=401.13 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=sucrose CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126445 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126445 SCANS=24009 54.202202 2241.550049 59.176899 2164.72998 67.200798 2020.790039 89.024002 2606.290039 152.425995 2261.23999 341.108002 12151.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010126446 PEPMASS=377.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=sucrose CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126446 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126446 SCANS=24010 53.586399 5115.689941 60.299198 4417.970215 75.372803 4477.160156 76.707497 4318.370117 78.562302 5158.310059 89.024498 9436.839844 92.4151 4695.47998 118.702003 5106.319824 119.035004 4873.959961 127.513 5677.470215 166.022003 5086.080078 179.056 18431.699219 195.298004 4575.069824 197.210007 4847.049805 215.009995 5879.799805 215.033005 26798.099609 218.725998 5684.180176 221.550003 4562.740234 341.108002 151770.0 377.085999 232568.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126447 PEPMASS=341.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=sucrose CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126447 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126447 SCANS=24011 59.013302 771983.0 63.8106 27781.599609 66.934196 25830.699219 71.013397 748083.0 72.9925 26988.099609 74.062599 27158.300781 80.826401 25657.199219 84.896896 29598.800781 85.028801 45698.0 87.0084 63060.898438 89.0242 1679690.0 92.413101 34707.199219 101.024002 515739.0 104.322998 33489.601562 113.025002 429660.0 119.035004 652990.0 125.168999 36359.601562 131.035004 60295.199219 143.035004 228448.0 146.470001 28313.900391 149.044998 45791.699219 161.044998 362344.0 179.056 1278370.0 208.876999 154153.0 250.080994 29724.900391 341.108002 2409880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126448 PEPMASS=130.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126448 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126448 SCANS=24012 50.488098 3037.080078 55.181599 2847.919922 56.8815 2537.02002 75.9076 3222.129883 82.433502 3145.040039 88.040298 391618.0 92.415497 4140.870117 104.327003 4779.089844 END IONS BEGIN IONS TITLE=CCMSLIB00010126449 PEPMASS=451.206 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Carnosine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126449 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126449 SCANS=24013 50.115501 2254.939941 60.000999 2205.360107 65.759903 2351.800049 66.745201 3778.090088 118.661003 3197.399902 122.305 2404.379883 136.606003 2501.560059 154.061996 2978.629883 185.403 2894.48999 225.100006 15360.200195 282.178009 2669.050049 END IONS BEGIN IONS TITLE=CCMSLIB00010126450 PEPMASS=164.072 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126450 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126450 SCANS=24014 68.1063 3868.199951 72.008797 362637.0 92.405502 5317.77002 101.350998 4100.830078 103.056 5456.140137 117.334 4111.549805 118.686996 7159.180176 119.050003 27500.900391 147.044998 1148570.0 149.341995 4003.080078 151.824997 4260.790039 163.839996 226232.0 164.035995 24102.900391 164.072006 669409.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126451 PEPMASS=226.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126451 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126451 SCANS=24015 60.559799 201915.0 66.034599 1326260.0 66.677803 182590.0 93.045898 23622300.0 104.32 293016.0 110.036003 231155.0 120.988998 225020.0 135.057007 2962430.0 136.052002 398293.0 136.255005 193902.0 183.078003 212497.0 210.240997 175565.0 215.757996 179394.0 226.084 1867680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126452 PEPMASS=286.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126452 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126452 SCANS=24016 59.010601 24314.599609 59.013401 194315.0 68.355904 23362.900391 70.135002 22326.900391 92.401703 26298.099609 93.045898 112398.0 95.004402 23735.099609 97.700104 29469.0 117.899002 23735.599609 166.054993 1355840.0 171.358002 25028.199219 214.451004 34546.0 226.084 305550.0 257.837006 31059.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010126453 PEPMASS=132.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=1783-96-6 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126453 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126453 SCANS=24017 70.029404 100750.0 71.013496 2656060.0 72.008797 408760.0 74.824898 74560.796875 80.380699 79616.203125 82.417999 104666.0 88.040199 16566300.0 92.400398 146109.0 104.314003 126411.0 108.765999 83641.0 114.019997 813716.0 115.003998 4254270.0 132.029999 4742870.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126454 PEPMASS=132.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=56-84-8 CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126454 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126454 SCANS=24018 56.485901 66837.398438 56.740299 55282.300781 59.013302 54595.601562 70.029404 64370.300781 71.013603 2140600.0 72.008698 317084.0 82.430099 69463.203125 88.040298 14317700.0 92.412102 68556.0 98.209702 60013.398438 104.322998 80251.296875 114.019997 680535.0 114.994003 100387.0 115.003998 3725030.0 132.029999 3764080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126455 PEPMASS=197.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=T9EAH8NHTC CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc([C@H](O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 INCHIAUX=CGQCWMIAEPEHNQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126455 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126455 SCANS=24019 55.028 315237.0 66.937897 306543.0 92.415802 292858.0 107.241997 296849.0 127.008003 321032.0 136.016006 404680.0 136.266006 343035.0 137.024002 67595696.0 151.039993 438646.0 153.056 505437.0 197.046005 19240200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126456 PEPMASS=395.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=T9EAH8NHTC CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc([C@H](O)C(=O)O)ccc1O INCHI=InChI=1S/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/t8-/m0/s1 INCHIAUX=CGQCWMIAEPEHNQ-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126456 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126456 SCANS=24020 66.774597 6866.029785 75.445297 7255.580078 87.688004 6404.879883 111.439003 7610.97998 137.024994 9771.679688 197.046005 65324.5 211.350006 6656.080078 213.947998 10542.299805 233.988007 6774.220215 359.084991 7865.689941 END IONS BEGIN IONS TITLE=CCMSLIB00010126457 PEPMASS=215.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myo-inositol CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1C(O)C(O)C(O)C(O)C1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H INCHIAUX=CDAISMWEOUEBRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126457 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126457 SCANS=24021 85.974197 2331.860107 91.765404 2042.849976 104.334 2405.899902 115.032997 2081.25 116.051003 1986.329956 125.837997 1840.130005 140.932007 1851.319946 160.884995 2133.840088 185.660004 2075.350098 214.912994 3304.209961 END IONS BEGIN IONS TITLE=CCMSLIB00010126458 PEPMASS=179.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myo-inositol CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1C(O)C(O)C(O)C(O)C1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H INCHIAUX=CDAISMWEOUEBRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126458 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126458 SCANS=24022 51.227699 27188.0 54.017601 22085.599609 57.0341 48748.699219 59.013302 298549.0 69.034103 145895.0 71.013603 595165.0 73.029198 254449.0 75.008499 43973.398438 81.034401 35398.300781 82.431702 30965.099609 83.013702 201570.0 85.029404 684181.0 87.008598 3397790.0 89.024399 177357.0 92.410004 23154.800781 95.013901 39038.101562 97.029503 283434.0 99.008797 796370.0 101.024002 439156.0 102.008003 25465.900391 105.018997 36987.800781 113.025002 195191.0 117.018997 913543.0 118.421997 21959.400391 118.702003 27912.599609 125.024002 569359.0 126.670998 24530.800781 129.018997 140048.0 141.018997 413926.0 148.602005 25158.599609 159.029999 311777.0 161.046005 3082300.0 177.041 201088.0 179.056 3910090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126459 PEPMASS=239.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myo-inositol CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1C(O)C(O)C(O)C(O)C1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H INCHIAUX=CDAISMWEOUEBRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126459 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126459 SCANS=24023 59.013401 208626.0 63.406898 6740.52002 73.9925 9433.660156 82.441299 9023.200195 84.699303 7442.240234 87.0084 14921.400391 93.076401 7783.180176 104.337997 8789.669922 112.063004 7462.169922 136.274994 8951.660156 161.046005 32329.800781 179.056 352056.0 210.975998 15236.799805 END IONS BEGIN IONS TITLE=CCMSLIB00010126460 PEPMASS=89.0244 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=myo-inositol CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC1C(O)C(O)C(O)C(O)C1O INCHI=InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H INCHIAUX=CDAISMWEOUEBRE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126460 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126460 SCANS=24024 55.236599 1812.599976 60.185799 1683.689941 86.121201 2190.929932 89.0243 58518.898438 89.0438 2458.370117 END IONS BEGIN IONS TITLE=CCMSLIB00010126461 PEPMASS=413.172 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126461 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126461 SCANS=24025 55.832802 7762.839844 66.766403 8023.709961 76.588699 7018.390137 79.239197 6503.069824 129.906006 6765.299805 164.072006 7713.799805 178.837997 7083.450195 206.082993 60795.800781 232.416 8000.600098 359.05899 8105.97998 END IONS BEGIN IONS TITLE=CCMSLIB00010126462 PEPMASS=206.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126462 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126462 SCANS=24026 50.881901 606010.0 53.572899 441945.0 58.029301 17970900.0 70.029404 9620390.0 72.008904 857910.0 82.430397 514107.0 91.055 3357710.0 112.453003 504608.0 119.316002 473730.0 147.031998 888167.0 147.044998 19957600.0 153.707001 421433.0 162.091995 881822.0 164.072006 78754600.0 187.966003 437988.0 206.082001 33621200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126463 PEPMASS=184.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=dl-O-Phosphoserine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126463 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126463 SCANS=24027 76.420502 3624.389893 78.9589 512010.0 96.969704 1860400.0 104.317001 4540.419922 143.524994 4221.620117 154.593002 4283.169922 172.556 4291.930176 184.001999 45896.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126464 PEPMASS=184.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=O-phospho-L-serine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 INCHIAUX=BZQFBWGGLXLEPQ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126464 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126464 SCANS=24028 57.262699 3004.610107 63.115299 2683.389893 68.306702 2792.620117 73.976601 3109.02002 78.958801 375682.0 82.423599 3666.679932 84.214401 3119.459961 92.404099 3602.429932 96.969597 1255130.0 108.169998 2975.810059 136.251999 4161.939941 165.990997 4120.689941 184.001007 27926.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126465 PEPMASS=423.571 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=3-methylcrotonyl-CoA CollisionEnergy:102040 [M-2H]2- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O INCHI=InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21?,25-/m1/s1 INCHIAUX=BXIPALATIYNHJN-TVCSPYKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126465 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126465 SCANS=24029 67.386299 2449.419922 73.981003 2839.929932 78.958801 253136.0 84.401001 2654.320068 96.969704 12801.0 104.515999 2493.600098 134.046997 74441.898438 138.024002 2773.550049 154.785004 2390.320068 158.022995 3175.620117 158.925003 18043.199219 211.001007 5969.470215 212.988007 4176.660156 272.958008 5904.600098 315.023987 36047.199219 315.588013 2566.320068 339.078003 11322.599609 357.088989 9561.740234 382.549988 116090.0 408.010986 4317.620117 423.571014 50605.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010126466 PEPMASS=425.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indoxyl sulfate CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=S(=O)(O)Oc1c[nH]c2ccccc12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126466 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126466 SCANS=24030 79.957298 35464.300781 80.965103 69424.101562 89.711502 5832.75 92.403297 7591.799805 92.409103 8138.899902 97.872704 5812.109863 104.314003 8285.660156 139.862 5921.0 173.468002 6302.629883 209.367996 6275.629883 212.001999 515106.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126467 PEPMASS=212.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Indoxyl sulfate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=S(=O)(O)Oc1c[nH]c2ccccc12 INCHI=InChI=1S/C8H7NO4S/c10-14(11,12)13-8-5-9-7-4-2-1-3-6(7)8/h1-5,9H,(H,10,11,12) INCHIAUX=BXFFHSIDQOFMLE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126467 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126467 SCANS=24031 50.484001 454149.0 52.124401 485417.0 52.823502 444408.0 59.887402 501909.0 63.4478 505346.0 67.563904 505626.0 67.990997 467729.0 71.818703 566542.0 73.9814 539345.0 79.957298 54594100.0 80.965103 58096900.0 92.050598 1230010.0 92.4151 542638.0 94.806099 462116.0 118.695999 524490.0 121.417 444204.0 131.037994 655972.0 132.046005 15579200.0 172.539001 503660.0 210.623993 1131340.0 212.001999 83621200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126468 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-HYDROXYISOBUTYRIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(O)C(=O)O INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6) INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126468 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126468 SCANS=24032 57.0341 3035440.0 59.013401 114402.0 64.760201 21085.699219 66.761299 20147.800781 73.970398 21557.0 80.374298 19868.5 82.418701 22751.300781 85.029404 88531.203125 92.401703 27939.800781 92.412903 20472.5 103.040001 2245280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126469 PEPMASS=102.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=4-aminobutyric acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(=O)O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126469 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126469 SCANS=24033 58.619099 2425.350098 73.973503 4033.580078 84.045303 23173.0 86.862801 2417.0 87.5242 2418.149902 92.403702 2707.449951 102.056 176112.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126470 PEPMASS=116.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=glycocyamine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCC(=O)O INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126470 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126470 SCANS=24034 52.060001 1772.579956 55.0298 11365.700195 74.024597 298273.0 92.399597 2280.889893 104.314003 2150.459961 114.394997 2454.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010126471 PEPMASS=138.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126471 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126471 SCANS=24035 58.420399 32278.599609 63.851601 37243.199219 72.015999 34141.800781 72.089798 31624.0 72.524002 32735.5 92.416702 40436.601562 92.664398 34601.398438 93.814796 34669.199219 94.029701 15148900.0 104.330002 44206.199219 108.817001 43621.5 138.018997 837652.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126472 PEPMASS=133.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-malic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C[C@@H](O)C(=O)O INCHI=InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=BJEPYKJPYRNKOW-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126472 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126472 SCANS=24036 50.494598 11221.400391 59.013199 18073.300781 71.013496 1372560.0 72.992798 345176.0 87.008598 27970.5 89.0243 175774.0 92.4011 13208.700195 104.314003 18253.800781 115.003998 2252310.0 132.867996 180242.0 133.014008 600720.0 133.026001 13459.299805 END IONS BEGIN IONS TITLE=CCMSLIB00010126473 PEPMASS=275.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=6-phosphogluconic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 INCHIAUX=BIRSGZKFKXLSJQ-SQOUGZDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126473 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126473 SCANS=24037 58.752102 6708.959961 66.762398 6433.0 71.013199 15324.200195 77.403999 6489.669922 78.958801 461536.0 82.4245 6287.689941 85.029198 6187.0 96.969597 1209220.0 99.008698 14019.700195 104.315002 7383.200195 118.689003 6476.0 129.018997 72708.601562 136.25 6631.220215 177.039993 128710.0 195.050003 28205.099609 196.893997 26706.599609 199.001999 21918.400391 209.873993 12953.400391 224.921997 6517.259766 241.848999 7575.890137 256.872009 9394.169922 257.006012 110861.0 274.881989 8545.959961 275.016998 709879.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126474 PEPMASS=815.568 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126474 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126474 SCANS=24038 79.123497 34327.601562 92.418701 41567.101562 92.622704 40063.199219 95.507599 34327.898438 97.9207 30782.599609 100.419998 31648.599609 101.908997 31032.699219 118.704002 39927.398438 210.910004 68339.398438 214.237 36529.398438 363.290985 59345.699219 407.279999 10922500.0 494.144989 32240.400391 687.567017 42582.5 815.414001 43475.398438 815.570984 795636.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126475 PEPMASS=407.28 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126475 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126475 SCANS=24039 56.0625 95482.703125 58.991199 87730.0 59.563499 97873.703125 68.906502 89987.296875 73.983902 122014.0 144.25 103673.0 158.039001 141397.0 160.132996 122202.0 246.350998 108169.0 251.354996 103193.0 267.088013 104754.0 289.220001 190767.0 325.253998 132241.0 343.264008 1001900.0 345.281006 220277.0 363.290985 620820.0 395.769989 110308.0 407.281006 34821500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126476 PEPMASS=443.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126476 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126476 SCANS=24040 50.424599 2324.669922 56.5299 2672.179932 58.790901 2374.600098 60.226898 2133.600098 65.394402 2149.48999 111.514 2532.070068 114.720001 2519.149902 158.031998 2991.959961 163.104996 2528.949951 174.472 2558.840088 193.457993 2381.469971 214.733994 3398.360107 288.981995 2809.449951 407.279999 42414.398438 443.192993 3766.0 443.256989 83041.296875 END IONS BEGIN IONS TITLE=CCMSLIB00010126477 PEPMASS=259.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Neuberg ester CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1 INCHIAUX=BGWGXPAPYGQALX-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126477 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126477 SCANS=24041 60.956299 11896.200195 78.958801 562319.0 82.425301 12081.0 96.969597 2934820.0 101.024002 31529.900391 126.175003 12070.200195 128.716995 13462.400391 138.979996 205681.0 158.026001 15360.200195 158.828995 14372.5 168.990997 186751.0 185.457001 13181.299805 189.212006 12254.599609 199.001007 15474.299805 223.001007 24641.0 259.022003 230152.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126478 PEPMASS=187.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=azelaic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCCCCC(=O)O INCHI=InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) INCHIAUX=BDJRBEYXGGNYIS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126478 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126478 SCANS=24042 55.7327 306273.0 57.034199 1189860.0 58.185799 306708.0 74.200699 309234.0 81.757599 399607.0 92.405197 360757.0 97.066002 5327520.0 122.931999 321109.0 123.082001 2157370.0 125.097 96254096.0 143.108002 1592210.0 169.087006 4198730.0 187.098007 56456100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126479 PEPMASS=118.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Allothreonine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126479 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126479 SCANS=24043 72.008797 4194020.0 74.024399 5670940.0 77.343498 50222.300781 82.426003 51951.699219 104.316002 60388.199219 118.051003 1142080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126480 PEPMASS=118.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-threonine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126480 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126480 SCANS=24044 66.760803 42597.601562 67.847702 43042.898438 72.008797 3864600.0 74.024498 4716160.0 92.070801 49883.398438 112.056999 43152.601562 118.051003 864818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126481 PEPMASS=171.006 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-Glycerol 1-phosphate CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H](O)CO INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126481 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126481 SCANS=24045 62.963799 5853.370117 73.970299 6834.350098 78.958801 4056750.0 90.550903 5810.430176 96.969597 263647.0 104.304001 5496.72998 127.077003 13448.700195 130.869995 5701.839844 152.996002 8144.990234 171.007004 776483.0 171.102005 38157.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126482 PEPMASS=213.124 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126482 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126482 SCANS=24046 51.255501 225697.0 51.875599 230230.0 54.7929 205200.0 66.761398 231147.0 69.504303 215318.0 82.419296 368853.0 85.750999 241107.0 92.402199 344502.0 136.242996 273657.0 169.134995 6422630.0 170.119003 7054390.0 185.378998 229946.0 209.125 1068580.0 213.125 38511700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126483 PEPMASS=427.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126483 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126483 SCANS=24047 73.970802 25288.900391 74.795403 22733.900391 76.391899 20026.400391 79.957001 181340.0 80.427101 20708.800781 80.964996 352853.0 103.675003 22441.199219 170.119003 23950.599609 174.007996 22454.699219 185.442993 23658.199219 213.125 767117.0 386.959991 24836.800781 406.963013 197922.0 426.967987 1163350.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126484 PEPMASS=375.131 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126484 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126484 SCANS=24048 63.088902 143643.0 64.658699 139509.0 73.986504 165668.0 83.136902 139509.0 104.330002 263168.0 118.705002 160265.0 191.876007 170238.0 196.160004 167248.0 212.082993 3724340.0 241.072998 1778690.0 243.089005 188508.0 249.565994 210801.0 255.089005 28035800.0 257.104004 230860.0 375.131012 7484060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126485 PEPMASS=751.269 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126485 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126485 SCANS=24049 52.6003 11665.400391 57.136398 15275.700195 80.703499 16238.099609 136.270996 14703.900391 210.917999 33173.601562 212.082993 115587.0 241.072998 126092.0 243.089005 16536.699219 255.089005 1203020.0 375.131012 1055000.0 447.71701 17585.099609 554.848022 15036.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010126486 PEPMASS=411.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M+Cl]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126486 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126486 SCANS=24050 56.243801 7544.359863 68.888702 8319.410156 71.721298 8209.070312 88.923798 8924.360352 102.693001 9863.339844 104.330002 11209.5 182.147995 8985.030273 208.643997 46685.699219 212.082993 64407.5 241.072006 19355.099609 255.089005 663172.0 275.778015 10421.299805 302.220001 9952.410156 308.489014 11591.5 375.131012 606562.0 411.106995 146552.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126487 PEPMASS=435.152 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M+CH3COOH-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126487 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126487 SCANS=24051 67.412697 6607.640137 73.255798 6160.089844 74.195297 7154.950195 82.445702 6607.660156 86.586098 8117.410156 102.474998 5822.740234 118.720001 7264.75 149.332001 6739.950195 167.141006 6992.580078 255.089005 226549.0 369.196991 7028.200195 375.131989 9823.849609 END IONS BEGIN IONS TITLE=CCMSLIB00010126488 PEPMASS=145.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=2-METHYLGLUTARIC ACID CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=AQYCMVICBNBXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126488 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126488 SCANS=24052 54.966499 46339.800781 60.557201 63280.101562 73.0289 66290.398438 77.115303 47948.398438 82.426903 63462.300781 83.050102 1925280.0 90.428802 50286.5 93.106697 50867.5 101.060997 13619800.0 102.705002 55657.800781 104.32 68934.0 126.985001 50564.898438 127.040001 725004.0 136.253998 60468.898438 140.744995 52690.101562 145.050995 2120860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126489 PEPMASS=131.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=D-ornithine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126489 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126489 SCANS=24053 64.252998 7840.140137 77.304298 6155.879883 83.061302 25351.300781 85.077003 10426.900391 87.0448 26877.699219 87.576103 4959.620117 92.416603 5959.069824 104.329002 6737.149902 113.071999 20994.0 114.056 6615.839844 118.702003 7270.560059 131.082001 1630300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126490 PEPMASS=131.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-ornithine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 INCHIAUX=AHLPHDHHMVZTML-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126490 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126490 SCANS=24054 74.885902 4585.089844 83.061302 22238.0 85.077003 6864.72998 85.479797 4121.839844 87.045197 32287.5 92.405602 6425.759766 104.317001 6082.700195 113.071999 23926.5 114.056 7554.109863 131.082993 1701020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126491 PEPMASS=130.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126491 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126491 SCANS=24055 60.553902 74010.898438 66.762299 53702.101562 67.170097 49928.398438 70.165398 41712.300781 92.403297 57608.601562 104.317001 69863.796875 118.934998 49563.699219 130.087006 9336190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126492 PEPMASS=103.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=(S)-2-hydroxybutanoic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](O)C(=O)O INCHI=InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 INCHIAUX=AFENDNXGAFYKQO-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126492 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126492 SCANS=24056 50.396198 211851.0 57.034 19719200.0 82.417297 230340.0 85.029198 917909.0 101.025002 330329.0 103.040001 16145000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126493 PEPMASS=193.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=Glucuronic Acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1 INCHIAUX=AEMOLEFTQBMNLQ-AQKNRBDQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126493 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126493 SCANS=24057 51.709801 55178.199219 57.034199 229171.0 59.013401 2067150.0 71.013603 2229370.0 71.408501 59995.300781 72.992897 5109200.0 73.029297 1023610.0 73.972702 94215.898438 75.008499 87368.898438 83.013702 106567.0 85.029404 2388860.0 85.035004 118491.0 87.008698 91278.398438 89.0243 1230700.0 95.013802 467406.0 99.009003 246487.0 101.024002 1734100.0 103.003998 1689690.0 113.014999 144557.0 113.024002 4421380.0 116.607002 65680.796875 129.020004 248136.0 131.035004 568488.0 133.014008 382782.0 157.014999 295386.0 163.024994 107466.0 193.035004 836176.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126494 PEPMASS=152.002 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=L-Cysteinesulfinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CS(=O)O)C(=O)O INCHI=InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 INCHIAUX=ADVPTQAUNPRNPO-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126494 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126494 SCANS=24058 62.7715 32591.300781 63.962002 55596.699219 66.762802 41554.5 86.024399 43717.5 88.040398 21913300.0 92.406799 39428.300781 118.818001 35174.5 136.255005 37725.101562 149.455002 39058.300781 152.001999 832915.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126495 PEPMASS=383.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quinic acid CollisionEnergy:102040 [2M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126495 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126495 SCANS=24059 69.114799 2156.330078 85.998901 2234.649902 92.387497 2192.22998 118.667 2549.719971 185.410995 2309.679932 191.056 18778.400391 208.302002 2290.080078 END IONS BEGIN IONS TITLE=CCMSLIB00010126496 PEPMASS=191.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Negative ORGANISM=BERKELEY-LAB NAME=quinic acid CollisionEnergy:102040 [M-H]- PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126496 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126496 SCANS=24060 59.013302 278947.0 70.215401 179033.0 71.013298 334106.0 82.898804 206906.0 85.029198 6496110.0 87.008301 1426830.0 92.387703 244769.0 93.034302 1875830.0 99.044998 254009.0 109.029999 391814.0 111.044998 847609.0 127.040001 2309870.0 136.231995 206210.0 171.029999 697192.0 173.044998 1286700.0 191.056 81545800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126497 PEPMASS=176.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-citrulline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126497 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126497 SCANS=24061 50.5942 4585.240234 52.817699 5024.790039 70.065697 681788.0 82.417397 4990.100098 86.060501 9736.330078 89.049599 6303.040039 97.076401 10514.299805 113.070999 794960.0 114.055 142187.0 115.086998 235364.0 115.096001 5651.779785 116.061996 5879.450195 116.070999 144965.0 116.972 9200.879883 130.914001 4771.450195 133.097 9254.580078 141.065994 35445.101562 142.050003 10091.200195 159.076004 1346290.0 175.985001 9675.519531 176.102997 43848.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126498 PEPMASS=116.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-proline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126498 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126498 SCANS=24062 50.645699 78607.796875 57.259102 81162.398438 58.933102 79574.796875 61.914501 92001.203125 70.065697 58755700.0 71.927498 112871.0 78.278801 74807.203125 82.4207 93941.601562 116.070999 10022300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126499 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-serine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CO)C(=O)O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INCHIAUX=MTCFGRXMJLQNBG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126499 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126499 SCANS=24063 60.045101 348339.0 64.928001 2827.23999 65.646004 2042.780029 66.754204 1683.47998 70.029503 10353.0 77.930397 1876.48999 88.039803 46361.398438 99.8022 2023.119995 106.050003 18333.800781 107.033997 2049.370117 END IONS BEGIN IONS TITLE=CCMSLIB00010126500 PEPMASS=150.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-methionine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126500 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126500 SCANS=24064 56.050201 7533580.0 61.011299 3205460.0 61.0186 40136.300781 73.969299 40576.5 74.0243 375030.0 74.060699 691187.0 74.990601 48817.199219 75.026604 34627.898438 84.044998 220231.0 85.028801 263583.0 87.026703 957369.0 93.429802 36626.199219 102.055 2263440.0 104.053001 8863510.0 104.306 45007.199219 105.000999 46592.699219 105.037003 137860.0 110.561996 34255.199219 123.338997 35126.898438 133.031998 5541930.0 136.240005 48822.601562 150.057999 861272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126501 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-asparagine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C[C@H](N)C(=O)O INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126501 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126501 SCANS=24065 69.775398 1877.699951 70.029404 13626.5 72.984901 2108.949951 74.0243 249588.0 87.049698 4505.27002 87.055801 133204.0 88.039597 33683.398438 92.399498 2366.030029 92.547798 2129.929932 104.309998 2420.860107 116.033997 35685.300781 118.681 2297.98999 133.061005 19348.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126502 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126502 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126502 SCANS=24066 51.8479 253857.0 61.729301 255641.0 64.970596 279496.0 73.967697 296374.0 78.9851 580462.0 79.054901 452525.0 93.070396 688628.0 96.995598 6353560.0 103.055 5378370.0 107.050003 3684080.0 120.081001 203614000.0 127.318001 273997.0 131.048996 8020060.0 148.078995 11025800.0 149.059006 2352390.0 159.764999 282222.0 166.089005 22432900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126503 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126503 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126503 SCANS=24067 54.621101 48922.199219 55.055302 60446.800781 58.969101 51648.800781 59.432899 56943.699219 61.011299 116368.0 61.040401 856057.0 67.055099 367652.0 69.070801 61993.601562 76.0224 457025.0 79.055 291066.0 81.070602 417251.0 82.029701 237047.0 83.049698 204382.0 85.011398 379839.0 85.065598 58129.300781 91.054604 108995.0 95.086304 82746.101562 97.011299 836012.0 97.040199 5275800.0 97.0653 88288.101562 98.097099 352675.0 99.027702 75346.398438 99.056198 85438.0 100.022003 311729.0 101.042999 79868.5 102.001999 89125.898438 104.304001 64036.601562 105.07 1051700.0 107.085999 102665.0 108.081001 436544.0 111.027 284631.0 112.022003 99161.898438 113.042 487405.0 115.057999 469475.0 120.081001 137141.0 121.065002 658387.0 122.097 290155.0 123.027 2720280.0 124.077003 77964.5 125.042 920571.0 126.091003 88335.398438 131.028 383075.0 132.080994 110224.0 133.065002 328095.0 133.089005 238844.0 137.042007 80087.703125 138.037003 109432.0 139.057999 2341260.0 139.069 124111.0 141.011993 103771.0 143.028 772819.0 143.052994 73963.101562 145.723007 78153.5 149.042007 913840.0 150.091995 770801.0 151.074997 93179.601562 151.087006 594230.0 153.102005 287806.0 154.069 95160.5 155.026993 145206.0 156.048004 101647.0 156.085007 351077.0 163.087006 236057.0 164.052994 305379.0 165.102005 217956.0 166.069 5275200.0 167.052994 4524680.0 181.097 230678.0 182.063004 423893.0 183.059006 77010.601562 184.042999 128395.0 184.059998 55630.5 184.078995 3754440.0 185.076004 517625.0 192.048004 1508510.0 193.097 377766.0 199.089996 4500760.0 209.074005 5814700.0 209.341003 184031.0 210.057999 479136.0 226.203003 131264.0 227.085007 205740992.0 227.970993 104116.0 245.095001 42597700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126504 PEPMASS=489.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126504 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126504 SCANS=24068 66.749001 7477.649902 72.813202 8706.900391 82.405998 8900.339844 97.040001 79482.703125 104.294998 8753.080078 123.026001 13020.900391 139.057999 19132.199219 143.028 11467.900391 150.091003 9341.019531 157.990005 9502.089844 166.067993 58804.699219 167.052994 84419.898438 184.078995 60428.5 192.046997 16945.5 199.089996 86752.601562 209.074005 123038.0 227.085007 6601930.0 245.095001 11035700.0 392.502014 9836.730469 489.183014 200578.0 489.304993 11894.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126505 PEPMASS=267.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126505 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126505 SCANS=24069 62.407902 2834.280029 64.050499 2758.570068 76.823799 3159.709961 79.280602 2907.830078 82.718201 2711.159912 92.386398 3206.76001 92.663002 3564.179932 98.984703 151836.0 104.299004 3744.139893 116.579002 3150.080078 118.666 3294.360107 136.218002 4171.629883 155.046997 25466.099609 211.110001 6932.02002 224.645004 3343.959961 267.076996 12499200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126506 PEPMASS=283.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126506 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126506 SCANS=24070 53.2943 2111.679932 57.308701 2095.280029 67.491203 1953.369995 74.5541 2273.76001 82.405701 1925.219971 89.060699 10515.5 95.0429 1910.609985 104.299004 2595.169922 104.975998 1967.189941 114.424004 1984.380005 118.670998 2728.840088 133.087006 3228.419922 265.062012 8598.94043 283.046997 47373.601562 283.072998 120376.0 283.171997 2565.27002 END IONS BEGIN IONS TITLE=CCMSLIB00010126507 PEPMASS=143.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ectoine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCC[C@@H](C(=O)O)N1 INCHI=InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIAUX=WQXNXVUDBPYKBA-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126507 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126507 SCANS=24071 52.301701 49270.800781 56.050301 2711790.0 68.050201 9791080.0 73.076797 2446900.0 82.417503 74053.296875 84.045097 650951.0 86.060799 228534.0 92.398903 79044.703125 96.829201 68388.0 97.076599 106353000.0 97.325401 54686.0 98.084702 98401.296875 101.070999 11631600.0 102.055 776202.0 104.308998 56810.898438 125.070999 787312.0 142.639008 69267.601562 143.082001 108069000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126508 PEPMASS=165.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ectoine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCC[C@@H](C(=O)O)N1 INCHI=InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIAUX=WQXNXVUDBPYKBA-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126508 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126508 SCANS=24072 56.349998 11038.0 64.856102 9913.370117 82.422203 11435.700195 86.470802 10628.099609 121.064003 20896.699219 121.073997 492298.0 124.037003 19693.099609 165.063995 19888600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126509 PEPMASS=181.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ectoine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCC[C@@H](C(=O)O)N1 INCHI=InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIAUX=WQXNXVUDBPYKBA-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126509 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126509 SCANS=24073 51.054501 1795.579956 59.686298 1884.050049 71.8013 1779.660034 73.967697 2576.679932 74.945198 1847.339966 88.283401 1821.959961 92.398499 2523.689941 98.975899 17446.400391 112.074997 1979.160034 112.188004 1849.290039 114.585999 1945.810059 116.986 15960.900391 124.112 5782.430176 134.996994 13662.099609 181.037994 14430.400391 181.076996 3325.219971 181.106995 8671.360352 181.134003 3334.899902 181.169998 8400.820312 END IONS BEGIN IONS TITLE=CCMSLIB00010126510 PEPMASS=187.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ectoine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1=NCC[C@@H](C(=O)O)N1 INCHI=InChI=1S/C6H10N2O2/c1-4-7-3-2-5(8-4)6(9)10/h5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1 INCHIAUX=WQXNXVUDBPYKBA-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126510 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126510 SCANS=24074 53.813801 3091.110107 62.982498 32765.800781 71.486603 3531.449951 82.4207 3041.73999 83.086197 17925.900391 88.022202 96624.601562 92.401299 3298.620117 94.297798 3345.310059 104.992996 520578.0 119.057999 6743.27002 121.903 3495.860107 143.056 47590.101562 151.843994 3549.639893 159.014008 83676.601562 187.046005 11478700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126511 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126511 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126511 SCANS=24075 55.030102 60051.0 58.2215 63629.398438 62.557499 66252.101562 65.546204 58352.898438 72.740097 49004.699219 82.867203 60753.699219 88.635597 53071.199219 95.968903 54490.101562 106.809998 60860.0 109.051003 2223760.0 110.035004 9414720.0 128.033997 89173.101562 128.046005 5168990.0 134.046997 974016.0 135.029999 18213100.0 136.014008 602708.0 136.235001 82845.398438 151.570999 280594.0 152.057007 281599008.0 152.544998 246403.0 153.041 28284300.0 154.024994 617221.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126512 PEPMASS=174.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126512 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126512 SCANS=24076 50.2687 2421.209961 51.900101 2479.090088 54.534 2459.320068 55.2187 2686.070068 55.622002 2940.669922 56.0522 3091.459961 57.5154 2697.149902 60.056301 4139.379883 60.8913 3177.810059 79.038597 2992.409912 84.244102 2724.300049 91.275497 2805.97998 100.075996 15605.099609 111.985001 5848.970215 129.994995 6199.859863 131.973999 49826.898438 132.080002 3198.98999 132.959 35211.601562 136.218002 3118.47998 142.098007 5890.149902 149.983994 20697.199219 150.968994 46371.800781 155.973999 27382.199219 174.039001 3086850.0 174.126999 47800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126513 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Homoserine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8) INCHIAUX=UKAUYVFTDYCKQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126513 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126513 SCANS=24077 56.050301 87944.398438 58.066101 16348.799805 73.956596 2332.810059 74.024399 13984.099609 74.060799 313738.0 78.985703 2673.860107 82.3992 2458.26001 84.045197 2601.01001 92.381401 2378.060059 93.914001 2279.290039 96.995796 80021.703125 100.664001 1980.849976 101.584999 1975.410034 102.056 18875.0 104.264999 2094.540039 104.286003 2041.579956 104.293999 1921.880005 115.005997 3305.870117 119.193001 1837.530029 119.589996 1997.400024 120.012001 10641.400391 120.066002 31023.900391 120.092003 2340.830078 120.779999 2033.540039 END IONS BEGIN IONS TITLE=CCMSLIB00010126514 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ISONICOTINIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccncc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9) INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126514 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126514 SCANS=24078 51.6805 14994.599609 53.0397 14315.799805 68.0504 28639.900391 73.971703 14148.700195 78.0345 127138.0 79.041801 108849.0 80.050102 5826150.0 96.044899 6189530.0 106.028999 71766.601562 123.681 65043.898438 124.040001 64996000.0 124.400002 75695.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126515 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)C[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126515 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126515 SCANS=24079 57.432098 1977.589966 59.301601 1859.849976 64.149803 2032.650024 69.070999 2715.790039 86.097099 1513960.0 90.903603 18676.599609 103.953003 2261.439941 114.734001 2515.800049 118.665001 2590.370117 126.331001 2075.379883 132.102005 25575.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126516 PEPMASS=198.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-citrulline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126516 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126516 SCANS=24080 58.2924 1802.420044 60.6096 2011.719971 63.116798 1901.609985 70.740997 2025.410034 73.139297 2014.030029 78.5616 2266.050049 91.6754 2288.449951 92.4048 2434.969971 104.319 2408.52002 137.069 2810.48999 138.052994 80925.0 153.063995 108859.0 155.078995 34249.601562 181.059006 66401.5 188.367004 2072.76001 198.085007 208272.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126517 PEPMASS=176.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-citrulline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126517 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126517 SCANS=24081 53.492401 1956.22998 62.7924 2127.030029 70.065903 250622.0 83.173302 2064.810059 83.256401 2244.610107 86.060699 3448.350098 97.076797 3784.719971 113.070999 323934.0 114.055 60655.199219 115.086998 89242.898438 116.070999 55863.199219 116.972 9783.540039 122.544998 2431.350098 130.098007 2414.25 131.996002 2544.550049 141.065994 14700.900391 142.050003 5059.609863 146.470993 2087.870117 152.970001 2750.139893 157.975006 3665.290039 159.076996 560216.0 175.587006 2249.090088 175.985992 4521.009766 176.102997 17785.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126518 PEPMASS=90.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126518 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126518 SCANS=24082 72.081703 1838.949951 73.9589 2232.76001 79.052696 1988.859985 90.055397 4190.439941 END IONS BEGIN IONS TITLE=CCMSLIB00010126519 PEPMASS=134.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126519 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126519 SCANS=24083 53.382099 1784.27002 59.748798 1960.0 72.081497 10801.700195 85.5839 1899.98999 104.292999 2018.800049 134.018997 45110.199219 134.063004 13156.599609 135.442001 1916.98999 END IONS BEGIN IONS TITLE=CCMSLIB00010126520 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126520 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126520 SCANS=24084 50.0163 9002.259766 53.039501 15342.700195 55.502899 9697.019531 56.935699 9976.0 68.050201 69883.0 73.960899 12287.700195 78.034401 349622.0 79.042603 54850.601562 80.050102 4185260.0 82.406403 11511.200195 86.915199 12529.700195 96.044899 2725450.0 106.028999 18318.199219 122.024002 22033.5 123.681 45699.300781 124.040001 48741800.0 124.400002 47309.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126521 PEPMASS=147.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Hydroxycinnamic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)/C=C/c1ccccc1O INCHI=InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+ INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126521 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126521 SCANS=24085 51.333801 1787.619995 57.150398 2000.089966 64.928001 84133.5 64.931702 3509.139893 78.341904 2143.97998 82.938797 2870.120117 91.054901 49475.0 92.395302 2229.76001 103.055 145671.0 105.07 3899.100098 105.954002 33628.898438 119.085999 8147.97998 123.964996 447265.0 146.968994 3157.649902 146.981003 36364.898438 147.044006 327894.0 147.054993 14571.200195 147.080002 6177.870117 147.091995 49230.101562 147.117004 10304.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010126522 PEPMASS=204.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126522 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126522 SCANS=24086 55.018799 9012.69043 56.050301 27464.699219 56.639801 4953.22998 56.968601 5274.779785 60.045101 176695.0 60.547798 5590.660156 61.029099 214584.0 68.050102 24729.199219 69.034103 68920.398438 70.066002 25512.199219 71.050003 25886.400391 72.045197 62966.5 72.227203 5241.5 73.029099 6205.75 79.740799 5909.060059 80.049896 57356.199219 81.034103 142050.0 82.065697 10818.299805 83.049896 28145.800781 84.044998 2266980.0 85.0289 35370.300781 96.044899 513842.0 97.0289 235234.0 97.036102 6350.97998 98.024101 7215.240234 98.060501 646974.0 99.044601 87926.296875 100.040001 27877.199219 101.024002 12115.400391 104.303001 7599.790039 108.043999 42242.101562 109.028999 289370.0 113.372002 5668.790039 114.055 77839.703125 116.070999 28339.0 124.040001 57712.5 126.055 4892160.0 127.039001 208902.0 132.798996 5503.850098 138.054993 8007410.0 140.070999 33595.199219 144.065994 2384220.0 145.050003 11093.5 156.065002 33431.101562 162.076004 90921.601562 168.065994 1274750.0 186.076004 569270.0 186.091003 10153.099609 204.087006 704249.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126523 PEPMASS=244.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126523 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126523 SCANS=24087 58.2145 2780.189941 72.832397 3277.780029 82.743599 3287.090088 83.011299 4559.47998 84.170898 2820.97998 104.920998 2815.810059 112.051003 16187.0 124.037003 99031.203125 136.244003 5128.259766 143.031998 111510.0 148.037003 62982.199219 166.046997 12180.099609 167.031006 5772.490234 184.059006 10984.700195 205.608994 3578.0 214.117004 3224.969971 226.069 1101850.0 244.078995 7555720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126524 PEPMASS=222.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Glucosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126524 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126524 SCANS=24088 55.172401 2183.620117 56.050301 2153.070068 56.304001 2020.959961 60.045101 34639.699219 60.047901 2027.130005 61.029301 10946.299805 63.135101 2407.060059 69.034401 3656.379883 72.045303 16216.700195 73.970398 2573.310059 81.034203 5150.919922 84.045097 187496.0 85.028999 5398.419922 92.395103 2542.419922 92.401398 3338.72998 96.044899 26280.800781 97.029198 17114.699219 98.0606 36835.898438 99.044601 2541.689941 102.055 3515.709961 104.309998 3223.639893 109.028999 13726.299805 114.055 14202.900391 116.070999 2720.899902 126.055 558237.0 126.130997 2157.449951 127.039001 24343.800781 136.395004 2728.719971 138.054993 562462.0 140.070999 4346.779785 144.065994 185695.0 158.007004 2726.01001 159.585007 2229.330078 162.076004 27962.199219 168.052002 3352.699951 168.065994 152923.0 186.076004 111898.0 204.087006 228197.0 222.095993 8151.22998 222.195007 3552.320068 END IONS BEGIN IONS TITLE=CCMSLIB00010126525 PEPMASS=116.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-proline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCN1 INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126525 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126525 SCANS=24089 59.577599 1920.680054 59.990898 2833.23999 70.065903 1165270.0 72.081497 3488.179932 88.022202 2198.159912 104.297997 2577.429932 116.070999 198413.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126526 PEPMASS=106.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Serine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(CO)C(=O)O INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7) INCHIAUX=MTCFGRXMJLQNBG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126526 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126526 SCANS=24090 60.0452 188719.0 70.029701 7009.890137 82.3946 2980.169922 88.0401 29901.699219 95.446297 1903.72998 104.281998 3472.350098 106.050003 2762.540039 END IONS BEGIN IONS TITLE=CCMSLIB00010126527 PEPMASS=241.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-cystine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 INCHIAUX=LEVWYRKDKASIDU-IMJSIDKUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126527 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126527 SCANS=24091 58.2915 1957.790039 73.949997 2357.459961 74.0065 2446.540039 74.024399 24098.199219 84.260696 1927.390015 86.303497 2058.399902 87.949402 2158.120117 108.327003 2058.300049 118.643997 2218.75 120.012001 69911.5 122.027 48861.601562 135.964005 2165.629883 136.203003 3812.939941 151.983994 131664.0 153.998993 11384.099609 159.617996 2240.169922 168.264999 2035.280029 195.026001 16763.400391 230.445007 2323.0 241.007004 4180.839844 241.031006 58097.101562 END IONS BEGIN IONS TITLE=CCMSLIB00010126528 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-valine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126528 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126528 SCANS=24092 53.039398 6193.97998 55.055 164682.0 56.050201 3015.580078 56.938599 2386.379883 57.058102 16362.799805 58.065899 288313.0 59.049999 2963.580078 59.0737 282296.0 60.5438 2759.310059 66.751198 2905.5 70.065903 32848.199219 71.069298 2452.919922 72.081497 3009250.0 75.3489 2717.189941 100.112 6070.830078 104.299004 4190.060059 118.086998 1718910.0 118.123001 18971.199219 118.831001 2323.179932 END IONS BEGIN IONS TITLE=CCMSLIB00010126529 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Lysine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) INCHIAUX=KDXKERNSBIXSRK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126529 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126529 SCANS=24093 56.0504 8912.30957 66.740898 2360.580078 67.055099 9284.200195 74.024597 2857.290039 82.398804 2324.360107 84.081497 1555680.0 85.065598 4569.379883 92.885696 2284.120117 94.0783 2166.790039 102.092003 8607.80957 102.246002 2361.860107 112.075996 5197.299805 123.964996 12438.0 129.102005 11302.700195 130.087006 357367.0 147.113007 25322.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126530 PEPMASS=161.018 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Oxopentanoic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC(=O)C(=O)O INCHI=InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) INCHIAUX=KDVFRMMRZOCFLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126530 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126530 SCANS=24094 62.982498 8752.519531 66.759697 2720.52002 73.971802 2355.22998 80.614502 2082.689941 92.4011 3811.080078 133.100998 2597.219971 154.585007 2387.439941 161.018997 61172.699219 161.070999 4026.219971 161.095993 9501.620117 161.108994 3225.01001 161.134003 2574.800049 END IONS BEGIN IONS TITLE=CCMSLIB00010126531 PEPMASS=258.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126531 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126531 SCANS=24095 55.953701 2025.959961 56.6595 1922.280029 69.010201 1930.469971 82.4095 2417.530029 98.088203 2501.850098 139.742996 2510.679932 157.947998 2363.26001 224.699005 2208.149902 258.074005 47215.199219 258.278015 8222.820312 258.308014 31634.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126532 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=maltose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QUYVBRFLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126532 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126532 SCANS=24096 57.366001 2190.560059 58.0928 2131.860107 58.561501 2326.679932 60.007702 1962.660034 73.9562 2900.310059 82.397499 2633.669922 94.823601 2459.550049 104.286003 3111.76001 113.010002 2149.459961 118.653999 3235.72998 136.210007 2514.620117 203.052994 5185.310059 365.105988 552295.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126533 PEPMASS=264.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126533 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126533 SCANS=24097 50.105 2179.879883 50.680302 1959.800049 51.627899 2384.77002 53.2854 1958.540039 73.657097 2285.5 73.966499 2317.399902 94.406097 1959.810059 95.124199 2234.590088 104.305 2260.050049 105.260002 2144.310059 118.674004 2955.649902 134.018997 34329.601562 137.255005 2141.560059 153.858002 2438.310059 190.009003 4531.109863 216.061005 14241.200195 246.070999 26959.599609 264.082001 127795.0 264.243988 2868.23999 END IONS BEGIN IONS TITLE=CCMSLIB00010126534 PEPMASS=202.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126534 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126534 SCANS=24098 52.085201 3608.290039 55.0186 80033.101562 55.055 4381.97998 56.013901 12367.0 57.070702 399805.0 59.0499 38136.101562 60.045101 5441.290039 65.039398 5848.790039 66.7519 4002.689941 67.055 191821.0 69.070602 552115.0 70.029404 329156.0 71.050102 3930.699951 72.045097 979739.0 73.029099 974535.0 74.024399 97131.398438 81.070602 9357.910156 83.049896 108318.0 84.081398 8497.580078 85.065498 425503.0 86.060204 3808.379883 86.097099 470585.0 87.0811 376687.0 88.040497 4237.25 90.055603 251311.0 91.039803 18301.0 95.049698 615300.0 96.081299 102004.0 98.0242 1615280.0 98.097 7628.890137 99.080803 63158.300781 100.040001 856438.0 103.075996 243412.0 104.300003 4298.120117 111.074997 3407.310059 112.075996 100995.0 112.374001 3628.909912 113.059998 316599.0 114.092003 26339.300781 116.035004 2273730.0 118.050003 34028.5 120.102997 5345.430176 124.075996 1757390.0 128.035004 51748.0 130.087006 142330.0 131.070007 141096.0 132.102005 191738.0 138.091995 32152.900391 142.085999 2187050.0 148.097 111705.0 154.085999 8545.580078 156.102005 285307.0 157.085999 14413.900391 160.097 1119880.0 166.085999 340332.0 172.097 18944.400391 173.080994 8086.77002 174.113007 457525.0 178.983994 4210.72998 184.097 3063730.0 196.817001 5272.5 201.367996 4361.609863 202.106995 8949770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126535 PEPMASS=242.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126535 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126535 SCANS=24099 61.449001 4340.430176 66.757401 7044.910156 70.612701 4301.77002 87.977203 5044.720215 94.0271 4489.029785 95.610497 4447.669922 99.150803 4230.580078 104.307999 8202.900391 112.037003 853681.0 118.676003 4718.589844 125.056999 27330.099609 153.052002 792548.0 171.063004 80715.398438 177.052994 4656.279785 194.078995 38867.0 214.214005 7239.890137 219.057007 6569.509766 219.617996 6314.629883 224.089005 867477.0 241.128998 6458.27002 242.100006 14215400.0 242.283997 228530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126536 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-pantothenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)C(O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) INCHIAUX=GHOKWGTUZJEAQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126536 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126536 SCANS=24100 55.018902 124162.0 55.055401 85607.601562 57.070702 2490400.0 57.073799 107709.0 59.049999 2268950.0 59.0532 134997.0 61.029202 92462.296875 63.088402 80611.898438 67.055 1911020.0 69.070702 4063330.0 70.029404 1706440.0 72.045197 9631970.0 73.029198 2213560.0 74.024498 495006.0 83.049896 869513.0 85.065498 7541540.0 86.097099 1570740.0 87.0811 2731950.0 87.753601 69796.296875 90.055603 117551000.0 92.386902 95846.296875 95.049797 3872030.0 96.081299 301928.0 98.0242 9670090.0 100.040001 2163010.0 103.075996 8907260.0 103.694 64741.601562 108.057999 67172.101562 112.075996 162667.0 113.059998 2260700.0 116.035004 17278300.0 118.050003 159359.0 118.678001 111819.0 124.075996 10604900.0 130.087006 316414.0 131.070007 1092410.0 132.102005 176960.0 142.085999 7052650.0 152.654007 79906.398438 156.102005 1432220.0 160.097 2736790.0 166.085999 3093760.0 166.102005 132365.0 172.097 376809.0 174.113007 3630820.0 179.460007 76783.203125 184.097 32406000.0 202.108002 50036300.0 220.117996 61951100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126537 PEPMASS=158.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126537 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126537 SCANS=24101 66.753197 2205.350098 92.392799 2429.139893 100.077003 8968.400391 102.106003 2153.669922 104.301003 1971.599976 116.972 33332.898438 118.667999 1980.420044 131.994995 7701.049805 134.320007 1987.849976 134.959 3058.429932 139.988007 2366.580078 148.960999 2954.120117 152.968994 14326.400391 153.442993 2061.600098 158.044006 48712.0 158.097 84335.0 158.113007 2786.5 158.153 14683.099609 158.192001 2252.530029 END IONS BEGIN IONS TITLE=CCMSLIB00010126538 PEPMASS=136.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126538 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126538 SCANS=24102 55.030102 246689.0 56.385399 186484.0 66.751297 198526.0 67.0298 974057.0 81.152901 232546.0 82.4076 306008.0 92.025101 388476.0 92.389198 265393.0 94.040497 7436560.0 104.302002 246201.0 109.051003 1625240.0 112.051003 1318880.0 119.035004 23732500.0 135.054001 345780.0 135.653 925801.0 136.061996 884492992.0 136.227005 254046.0 136.473999 715569.0 137.046005 23845700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126539 PEPMASS=150.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-methionine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126539 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126539 SCANS=24103 55.2229 1825.459961 56.050301 118148.0 56.334499 1925.819946 61.011398 40629.199219 61.391701 2088.030029 64.039001 2105.350098 73.963402 2388.5 74.024399 4818.109863 74.060699 8396.290039 84.044998 2170.590088 85.0289 4172.839844 87.026901 12576.299805 92.385597 2167.949951 102.056 37143.800781 104.053001 139446.0 104.255997 1870.089966 133.020996 3828.090088 133.031998 91818.5 135.104004 10673.200195 150.026993 10732.200195 150.057999 17766.5 150.076004 8227.410156 150.113998 3440.659912 150.128006 32543.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010126540 PEPMASS=245.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126540 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126540 SCANS=24104 55.018799 5550.5 57.034302 21569.900391 61.040501 12659.400391 66.809402 2519.169922 67.055 3107.22998 69.034401 11717.599609 70.029602 4260.0 73.029297 28020.599609 82.404404 2404.219971 83.086403 2644.290039 85.011398 2776.840088 85.029198 20299.099609 87.0448 3823.449951 97.011703 3213.310059 97.0289 9220.269531 97.040298 58897.699219 97.066002 3117.02002 97.1017 3811.790039 98.069 2475.389893 99.440598 2575.969971 100.712997 2752.600098 103.039001 3848.310059 105.070999 5296.240234 106.042 2711.949951 107.085999 2834.179932 111.044998 3596.590088 113.035004 564256.0 115.040001 21692.099609 119.597 2465.23999 121.065002 22677.0 123.027 26412.800781 125.042 12843.400391 125.059998 11050.400391 125.096001 15570.700195 133.050003 44804.898438 133.061005 2896.310059 133.065002 2961.540039 136.222 2968.120117 139.057999 16224.599609 141.959 4215.459961 143.182999 2683.219971 149.042007 4658.740234 150.091003 12796.900391 151.074997 5806.430176 153.054993 5149.399902 160.388 2809.879883 166.069 26334.099609 167.052994 90932.0 180.970993 2917.649902 182.063004 11187.400391 184.078995 22858.599609 185.063004 5861.77002 189.112 13914.700195 192.048004 9407.639648 193.097 4470.330078 198.981003 20793.300781 209.074005 34095.398438 210.059006 5208.649902 212.960007 49872.898438 221.972 5832.279785 221.996994 137636.0 227.085007 912508.0 230.970993 5133.580078 235.975998 3759.689941 245.013 9410.490234 245.095993 599885.0 245.139999 15748.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010126541 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-asparagine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)C[C@H](N)C(=O)O INCHI=InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=DCXYFEDJOCDNAF-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126541 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126541 SCANS=24105 74.024399 48808.699219 81.131401 1898.97998 87.056 21365.599609 88.0401 3467.959961 92.373001 2411.949951 104.281998 2015.47998 111.700996 2001.819946 116.035004 3355.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010126542 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126542 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126542 SCANS=24106 52.1143 88138.796875 57.1306 80186.101562 68.408501 79334.203125 74.024696 118161.0 77.039703 518863.0 78.985603 192632.0 79.055 1288660.0 91.054604 1099030.0 93.070602 2819460.0 96.995697 1486820.0 103.055 14906700.0 104.303001 114371.0 107.050003 9582220.0 119.073997 126118.0 119.734001 194205.0 119.744003 325166.0 120.081001 461655008.0 120.419998 425889.0 120.431 207370.0 121.065002 215965.0 131.048996 16977200.0 148.078995 3062130.0 149.046005 85973.398438 149.059998 5525690.0 166.087006 17926000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126543 PEPMASS=115.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-Diaminopentanoic acid CollisionEnergy:102040" [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126543 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126543 SCANS=24107 59.027599 1918.969971 68.050201 2631.97998 70.065903 1313230.0 87.092598 10353.900391 92.368797 2406.860107 97.076599 83192.601562 98.060799 5076.959961 104.274002 2256.090088 115.086998 184373.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126544 PEPMASS=102.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Threonine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) INCHIAUX=AYFVYJQAPQTCCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126544 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126544 SCANS=24108 56.050301 237987.0 57.034401 2451.110107 65.692001 1848.619995 74.0606 2255.969971 84.045097 9937.179688 92.371902 2036.839966 92.379097 2096.97998 102.055 18736.599609 102.092003 7215.029785 END IONS BEGIN IONS TITLE=CCMSLIB00010126545 PEPMASS=164.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Threonine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)C(N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8) INCHIAUX=AYFVYJQAPQTCCC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126545 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126545 SCANS=24109 60.535702 1975.819946 62.982601 86227.0 62.986198 4292.290039 64.2145 1930.949951 65.353302 2055.01001 82.396301 2445.969971 84.415497 2490.409912 104.282997 2762.810059 118.651001 2364.209961 120.003998 133389.0 120.101997 2972.360107 140.990997 3338.840088 164.029999 66233.398438 164.074005 13606.0 164.106995 2797.889893 164.128998 33993.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010126546 PEPMASS=133.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2,5-Diaminopentanoic acid CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) INCHIAUX=AHLPHDHHMVZTML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126546 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126546 SCANS=24110 50.052799 1802.439941 65.598 2114.429932 69.889503 2212.409912 70.065903 689639.0 82.959602 2113.870117 84.474701 2039.300049 104.281998 2506.550049 110.706001 2215.120117 115.086998 22929.400391 116.070999 207241.0 118.651001 2088.060059 130.304001 1906.52002 133.098007 2936.600098 END IONS BEGIN IONS TITLE=CCMSLIB00010126547 PEPMASS=404.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Cytidine diphosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=ZWIADYZPOWUWEW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126547 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126547 SCANS=24111 52.220299 2229.719971 82.417603 2150.76001 92.399696 2549.679932 96.693604 2128.090088 97.028702 16668.0 112.051003 397453.0 118.683998 2379.949951 136.246002 3289.679932 208.070999 4396.310059 208.548996 10108.099609 218.362 2084.22998 306.049988 4277.580078 403.85199 4669.5 404.024994 33147.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126548 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-ISOLEUCINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC(C)C(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=AGPKZVBTJJNPAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126548 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126548 SCANS=24112 57.058102 3679.879883 58.065899 9595.530273 67.055 2234.840088 69.070602 329810.0 86.097099 2461680.0 90.903999 12353.299805 92.395103 2578.26001 104.305 2764.26001 132.091995 3150.600098 132.102005 29113.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126549 PEPMASS=142.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-histidinol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126549 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126549 SCANS=24113 56.050301 152438.0 60.044998 778939.0 61.358601 184991.0 69.045197 354197.0 73.968201 181555.0 80.050003 325232.0 81.045303 25378200.0 82.414101 219311.0 83.060997 2992600.0 93.075203 186366.0 95.060799 8595100.0 99.055397 197814.0 106.559998 171358.0 107.060997 1930440.0 124.086998 28098900.0 125.070999 5852980.0 142.097 8426850.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126550 PEPMASS=124.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-histidinol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126550 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126550 SCANS=24114 52.5578 62769.300781 54.0345 60143.699219 56.050301 88425.5 69.045197 90972.601562 80.050102 98995.898438 81.045303 10154200.0 95.060898 2912000.0 97.076599 237914.0 99.056 70756.0 104.310997 69893.898438 107.060997 731822.0 118.681 72293.703125 120.434998 63560.800781 124.086998 14327500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126551 PEPMASS=164.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-histidinol CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CO)Cc1cnc[nH]1 INCHI=InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1 INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126551 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126551 SCANS=24115 60.023899 9116.650391 61.988602 9255.889648 82.417702 9267.049805 110.213997 9845.209961 164.078995 1455940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126552 PEPMASS=346.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclic gmp CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=ZOOGRGPOEVQQDX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126552 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126552 SCANS=24116 53.8139 13554.400391 61.2071 16032.299805 62.748901 14471.700195 73.9664 17533.199219 83.857697 17175.199219 92.3946 15580.799805 93.536903 15497.200195 118.675003 21499.300781 135.029999 35662.898438 152.057007 6486810.0 153.039993 20859.699219 210.998001 28991.099609 244.725006 17465.400391 270.080994 171680.0 288.056 29059.699219 288.092987 857995.0 341.437988 16535.5 346.053986 2294120.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126553 PEPMASS=691.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclic gmp CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=ZOOGRGPOEVQQDX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126553 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126553 SCANS=24117 51.918098 3289.540039 56.8162 3420.090088 82.4133 3865.429932 87.717201 3469.570068 92.392403 4159.029785 132.630997 3044.620117 143.306 3154.97998 147.940002 3532.310059 152.056 900874.0 210.628998 3537.409912 214.975006 2994.419922 346.053986 1305140.0 691.101013 187616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126554 PEPMASS=368.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cyclic gmp CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1 INCHIAUX=ZOOGRGPOEVQQDX-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126554 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126554 SCANS=24118 52.251801 2421.870117 55.9146 2287.159912 73.969498 4210.330078 74.409698 2339.48999 76.030701 2525.290039 79.528 2089.459961 82.211601 2219.879883 158.005005 2575.48999 162.332993 2663.98999 174.037994 39069.300781 250.593994 2510.610107 288.496002 2345.110107 330.888 2312.649902 348.319 2467.620117 350.057007 5339.97998 357.744995 2721.959961 368.036011 941987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126555 PEPMASS=174.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminobenzenesulfonic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126555 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126555 SCANS=24119 56.3139 20187.699219 65.039299 171186.0 68.050201 40627.0 69.1222 21007.699219 69.964897 21235.300781 78.034302 34668.300781 79.042198 160625.0 80.050102 26511.099609 82.4235 26637.0 84.558502 18399.800781 92.049896 4732800.0 97.052498 125288.0 104.315002 27310.5 106.028999 97554.0 108.044998 1351530.0 118.685997 25025.300781 126.169998 21924.699219 127.352997 18718.400391 156.011002 254446.0 158.009003 20283.5 174.022003 3464540.0 174.126999 31641.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126556 PEPMASS=156.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminobenzenesulfonic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1S(=O)(=O)O INCHI=InChI=1S/C6H7NO3S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H,8,9,10) INCHIAUX=ZMCHBSMFKQYNKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126556 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126556 SCANS=24120 65.0392 1964180.0 66.764702 10412.200195 70.958397 632936.0 72.937698 217992.0 78.034302 12544.0 79.042099 21607.199219 80.044601 24521.699219 80.050003 719039.0 86.097 53366.898438 88.968903 126790.0 90.948303 60871.601562 91.558701 10287.599609 91.821404 24111.0 92.049896 12449300.0 92.279099 11167.799805 92.4086 11641.299805 97.052399 38026.898438 107.869003 9976.820312 108.044998 2273780.0 110.059998 242994.0 111.985001 590519.0 113.963997 113839.0 114.947998 24513.5 129.994995 112825.0 132.957993 1706090.0 138.091003 37308.800781 150.968994 1405070.0 153.009995 16161.099609 155.973999 305563.0 155.987 16819.5 156.113007 55363.101562 END IONS BEGIN IONS TITLE=CCMSLIB00010126557 PEPMASS=407.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-adenosyl-L-homocysteine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126557 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126557 SCANS=24121 59.713501 2419.409912 65.770798 2738.919922 84.247704 2954.27002 92.394699 3000.98999 110.790001 2618.429932 136.238998 2824.02002 156.007996 3022.860107 158.001999 3807.810059 158.044006 38047.699219 219.912003 2501.669922 272.054993 9474.469727 362.088013 60577.199219 407.109985 844363.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126558 PEPMASS=385.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-adenosyl-L-homocysteine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126558 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126558 SCANS=24122 50.384399 12842.299805 54.925701 14271.700195 55.623501 12067.700195 56.123001 12818.900391 60.1366 13101.299805 88.022003 582607.0 92.396797 12657.599609 97.028801 73457.703125 99.044899 16130.299805 134.026993 2739860.0 136.061996 3341050.0 158.556 17518.400391 179.675003 14383.700195 232.063995 65639.296875 250.074005 924762.0 385.127991 1254970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126559 PEPMASS=525.901 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-thyronine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 INCHIAUX=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126559 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126559 SCANS=24123 68.055298 278836.0 75.994202 343987.0 82.423203 279845.0 87.599602 288004.0 94.041496 702725.0 109.028 487562.0 117.056999 1409850.0 118.065002 380980.0 118.689003 308087.0 153.069 471375.0 158.022003 365327.0 171.080002 489472.0 181.065002 2646390.0 184.050995 1175760.0 185.059006 2371840.0 197.059006 1397500.0 198.089996 501660.0 199.074997 5737230.0 209.059006 2047580.0 210.067001 1547840.0 210.339996 577865.0 225.078003 1352490.0 226.085999 2820940.0 232.945007 1418270.0 233.205002 339907.0 237.054001 1706190.0 242.951996 293115.0 245.917007 506566.0 255.063995 551301.0 259.957001 607614.0 287.927002 1347960.0 292.608002 301278.0 311.962006 1386630.0 324.971008 8984860.0 325.979004 3839920.0 335.964996 640580.0 336.971008 1862750.0 339.957001 2311930.0 351.981995 1330820.0 352.98999 14765500.0 353.713013 314019.0 358.842987 1184320.0 381.967987 20784400.0 414.829987 1210290.0 466.862 4747420.0 479.894012 95062304.0 508.873993 8813950.0 525.898987 77924000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126560 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aminolevulinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)CCC(=O)O INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126560 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126560 SCANS=24124 53.039398 107631.0 55.018501 419504.0 60.0452 26712.900391 68.050102 305292.0 69.034103 30145.0 72.045097 150790.0 73.028999 130879.0 73.967598 25388.5 86.0606 3503550.0 86.980598 20686.199219 91.096001 19641.5 92.3936 21935.300781 96.0448 210468.0 97.028503 72660.601562 114.055 2220760.0 115.039001 92808.898438 118.671997 23317.800781 132.065002 185422.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126561 PEPMASS=176.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aminolevulinic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)CCC(=O)O INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126561 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126561 SCANS=24125 62.982399 106470.0 64.135101 2026.810059 65.112503 1845.160034 92.393799 2751.949951 104.302002 2461.5 115.013 11022.5 116.972 4619.52002 152.968994 4280.370117 155.841995 1933.77002 157.975006 2824.25 158.018997 2681.949951 159.003006 3087.320068 163.692993 2442.169922 175.983994 4676.669922 176.029007 81620.703125 END IONS BEGIN IONS TITLE=CCMSLIB00010126562 PEPMASS=114.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Aminolevulinic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)CCC(=O)O INCHI=InChI=1S/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9) INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126562 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126562 SCANS=24126 51.3009 13243.5 53.039398 27081.5 54.0345 22976.900391 55.0186 1164950.0 56.050201 111046.0 58.066002 16639.800781 60.045101 144739.0 63.7356 11087.0 68.050102 779131.0 69.034103 171711.0 72.045097 106701.0 73.960297 12015.200195 77.2901 11778.700195 84.044998 58299.601562 85.053101 14227.900391 86.0606 2653600.0 92.386803 17832.0 96.044899 393808.0 97.028702 73906.796875 97.911797 12024.400391 104.296997 19404.699219 114.055 1062510.0 114.092003 57443.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126563 PEPMASS=147.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-glutamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126563 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126563 SCANS=24127 56.050301 5080.27002 64.908096 4100.709961 80.808998 4529.220215 82.415199 4160.779785 84.044899 1090280.0 85.028999 9438.759766 92.149696 4244.680176 96.0495 4533.299805 101.070999 59637.601562 102.055 35760.699219 123.964996 9332.870117 130.050003 681690.0 147.076004 34527.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126564 PEPMASS=145.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-hydroxylysine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)CCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126564 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126564 SCANS=24128 55.054901 191577.0 55.0578 7045.870117 56.050098 86675.398438 70.246696 3752.77002 72.081299 5421.310059 73.965103 5123.919922 74.0242 74352.101562 82.065697 1195270.0 82.410202 4172.169922 84.081497 4673.47998 92.319504 4293.549805 92.390297 4206.580078 96.702698 4061.26001 99.092003 46372.0 100.075996 268639.0 121.966003 22750.5 127.086998 26767.599609 128.070999 1734780.0 145.097 188081.0 145.106995 3886.02002 145.110001 4354.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010126565 PEPMASS=185.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-hydroxylysine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)CCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126565 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126565 SCANS=24129 70.111397 2366.139893 71.325302 2215.419922 114.092003 20667.0 150.052994 4446.640137 167.078995 124736.0 167.095001 4253.439941 168.063004 19995.300781 185.089005 376224.0 185.164993 15828.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010126566 PEPMASS=163.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-hydroxylysine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)CCC(N)C(=O)O INCHI=InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11) INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126566 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126566 SCANS=24130 55.055 238211.0 56.050201 249878.0 62.065399 10691.099609 70.065903 20129.5 74.0243 384633.0 82.065697 2326900.0 83.049599 12806.900391 84.081299 295783.0 92.392601 15970.700195 93.244003 11551.099609 99.092102 100204.0 100.075996 1257940.0 118.675003 23841.800781 127.086998 60637.101562 128.070999 3645690.0 145.097 449619.0 146.080994 343257.0 163.108002 271497.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126567 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NORMETANEPHRINE CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C(O)CN)ccc1O INCHI=InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 INCHIAUX=YNYAYWLBAHXHLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126567 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126567 SCANS=24131 58.901001 763319.0 66.7565 1097630.0 73.967499 880569.0 79.054802 10226000.0 91.054703 6875960.0 95.049599 3958380.0 96.994904 1216200.0 106.065002 82103000.0 107.049004 4992940.0 113.936996 774582.0 121.065002 109599000.0 123.043999 7940960.0 124.052002 1537200.0 133.052002 2948030.0 134.059998 150550000.0 135.067993 7576750.0 137.059998 7726380.0 148.076004 6532160.0 149.059998 126433000.0 151.063004 13099300.0 166.085999 179680992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126568 PEPMASS=268.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126568 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126568 SCANS=24132 58.126801 46819.398438 72.854103 41291.898438 74.2761 41435.601562 99.044296 99430.601562 110.191002 44038.0 117.055 494897.0 135.031006 52178.898438 151.369995 45475.800781 152.057007 13120700.0 153.042007 60067.101562 207.916 202509.0 233.222 54144.199219 268.104004 252788.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126569 PEPMASS=535.201 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyguanosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 INCHI=InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 INCHIAUX=YKBGVTZYEHREMT-KVQBGUIXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126569 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126569 SCANS=24133 50.903702 21733.800781 57.219002 21850.400391 60.175598 18042.0 66.755798 22744.900391 82.559898 21208.400391 104.306 27578.599609 117.055 35246.5 122.289001 22349.199219 152.057007 3526180.0 210.628998 69933.601562 265.246002 21535.900391 268.104004 775005.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126570 PEPMASS=209.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-kynurenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ccccc1C(=O)C[C@H](N)C(=O)O INCHI=InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 INCHIAUX=YGPSJZOEDVAXAB-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126570 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126570 SCANS=24134 54.260799 97791.703125 60.541199 106311.0 74.0243 2285320.0 75.845497 124709.0 82.403999 159210.0 88.039803 511859.0 94.065598 15875700.0 99.008003 1424580.0 104.050003 565531.0 104.292999 193210.0 108.735001 111176.0 118.065002 1675820.0 120.035004 181913.0 120.044998 3359990.0 126.404999 116724.0 132.044006 450067.0 136.076004 6536320.0 146.059998 8301230.0 150.054993 3789800.0 163.087006 2419230.0 164.070007 835251.0 174.054993 5532680.0 192.065002 11853900.0 209.091003 969351.0 210.610001 118662.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126571 PEPMASS=267.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126571 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126571 SCANS=24135 79.681198 29639.699219 83.231102 29062.900391 92.4105 44805.898438 98.984596 167213.0 131.772003 30976.800781 198.770996 34735.101562 238.457001 30307.5 249.675003 39014.199219 265.953003 33543.898438 267.076996 50266800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126572 PEPMASS=489.184 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126572 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126572 SCANS=24136 55.1964 96224.0 57.583302 97307.898438 92.408203 102980.0 117.514 110961.0 142.009995 116670.0 214.593002 116310.0 227.084 8068630.0 245.095001 14910900.0 421.207001 112855.0 468.778015 117626.0 489.187012 128806.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126573 PEPMASS=245.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126573 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126573 SCANS=24137 52.902901 693105.0 56.555 655323.0 61.040501 866055.0 67.054901 665422.0 68.6521 622168.0 73.524597 685109.0 76.0224 606583.0 91.054604 694599.0 92.405098 762320.0 97.011803 1100280.0 97.039902 8282280.0 98.782402 749430.0 105.07 729631.0 113.667 714808.0 123.026001 4837370.0 125.042 938693.0 139.057999 2831730.0 143.026993 1232910.0 149.042007 1112140.0 166.067993 8097270.0 167.052002 9586920.0 183.753006 635277.0 184.078995 6294710.0 185.074005 916499.0 185.457993 705082.0 192.048004 2479060.0 199.089996 6083480.0 209.074005 8541740.0 227.084 393263008.0 245.095001 87763696.0 245.209 650953.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126574 PEPMASS=283.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126574 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126574 SCANS=24138 50.121101 2516.350098 66.763496 3475.370117 80.357399 2839.850098 89.060204 10658.200195 94.685501 2390.530029 95.189003 3056.52002 98.983704 2820.02002 118.691002 2460.389893 133.085999 3532.22998 151.018005 2847.560059 224.800003 3074.360107 265.062988 3557.719971 283.049988 110148.0 283.075012 76526.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010126575 PEPMASS=227.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biotin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@H]12 INCHI=InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 INCHIAUX=YBJHBAHKTGYVGT-ZKWXMUAHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126575 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126575 SCANS=24139 51.985802 313464.0 61.0401 1213480.0 67.054901 547205.0 68.556801 241588.0 69.850998 254327.0 76.022202 601506.0 79.054703 516578.0 82.029099 264079.0 85.011299 376594.0 86.791 220344.0 92.410202 236671.0 95.086197 239488.0 97.010902 1371820.0 97.040001 7602730.0 97.046799 274594.0 100.021004 230082.0 101.042 244434.0 104.324997 324355.0 105.07 1490990.0 108.081001 541850.0 111.026001 357711.0 115.056999 418955.0 121.065002 471433.0 122.096001 301472.0 123.026001 3491170.0 125.041 807021.0 133.089005 246681.0 134.533005 277453.0 138.541 264445.0 139.057007 2689920.0 143.026993 578994.0 144.207993 291444.0 149.041 1058680.0 150.091003 533906.0 151.085999 576893.0 154.067001 305086.0 156.084 428754.0 158.024002 313699.0 166.067993 7277600.0 167.052002 5883860.0 182.063004 355624.0 184.078995 4856570.0 185.074005 251225.0 192.046997 1697510.0 193.097 489016.0 199.089996 5513220.0 209.074005 6351590.0 210.057007 343803.0 227.084 300743008.0 228.940002 305815.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126576 PEPMASS=170.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Cysteic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 INCHIAUX=XVOYSCVBGLVSOL-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126576 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126576 SCANS=24140 53.877899 2851.02002 69.272102 3153.050049 82.413803 3760.179932 105.996002 172801.0 124.005997 2263570.0 157.998993 3110.26001 170.011002 234111.0 170.028 8009.669922 170.061996 16942.099609 170.084 3341.899902 170.095993 56765.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010126577 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126577 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126577 SCANS=24141 56.050201 802253.0 61.011398 576276.0 63.6259 23573.900391 71.7612 28787.800781 88.565598 24821.900391 92.645599 28521.300781 98.060402 1537740.0 102.055 215089.0 104.053001 2779270.0 104.307999 40773.898438 108.415001 27617.900391 130.104996 27813.0 133.031998 910580.0 136.240997 32164.5 144.065002 2615850.0 146.063004 627404.0 150.057999 1655140.0 151.945007 26245.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010126578 PEPMASS=174.058 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-DL-methionine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSCCC(N=C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11) INCHIAUX=XUYPXLNMDZIRQH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126578 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126578 SCANS=24142 56.050098 895192.0 61.011299 796408.0 64.726196 6310.25 72.937599 6017.47998 88.115402 7011.759766 92.394997 6078.890137 98.060402 346549.0 103.460999 6137.049805 104.053001 1753580.0 107.447998 6130.390137 114.038002 14164.900391 123.752998 7190.77002 131.975006 27882.400391 146.063004 119673.0 174.057999 11143.0 174.128006 60946.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010126579 PEPMASS=777.694 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-thyroxine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 INCHIAUX=XUIIKFGFIJCVMT-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126579 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126579 SCANS=24143 73.9786 133641.0 74.0243 113862.0 79.393799 131597.0 82.426804 166546.0 94.296501 146544.0 104.322998 164618.0 113.067001 149261.0 117.057999 1148120.0 118.065002 239064.0 169.063995 295100.0 174.970993 155281.0 181.065002 184002.0 187.382004 120846.0 196.074997 279785.0 197.059006 1070720.0 207.044006 262182.0 216.949997 559409.0 223.061996 2298440.0 224.070007 998396.0 232.945999 792072.0 242.951996 139877.0 253.050003 164605.0 259.957001 1053370.0 309.947998 1379230.0 322.954987 2047460.0 323.963989 5269200.0 333.946991 268040.0 335.963989 511519.0 336.937988 492483.0 337.945007 889837.0 345.835999 519673.0 349.966003 1478990.0 350.97699 4479530.0 351.959991 874979.0 358.839996 115237.0 360.821014 210840.0 379.953003 1882910.0 448.854004 723891.0 450.86499 1006060.0 460.856995 156034.0 464.848999 231394.0 476.872009 221627.0 477.878998 224693.0 478.862 277779.0 488.846008 250187.0 506.85199 139227.0 576.765991 790119.0 591.752991 258296.0 603.783997 136896.0 604.78302 1795010.0 633.763 4138050.0 633.880005 159394.0 718.656982 702256.0 731.687988 23391500.0 760.669006 946834.0 777.69397 18403300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126580 PEPMASS=428.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Adenosine diphosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XTWYTFMLZFPYCI-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126580 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126580 SCANS=24144 56.359001 2712.179932 67.994598 2427.800049 74.301498 2688.0 92.3955 3369.820068 97.028801 52829.601562 104.306999 2831.149902 128.451996 2445.590088 133.395004 2704.110107 136.061996 1673180.0 140.373993 3094.199951 157.998993 2669.199951 168.069 17057.400391 170.612 3364.320068 178.072006 5185.049805 186.539001 3219.639893 193.024002 2992.030029 218.925995 3339.620117 231.278 2703.610107 232.082001 13650.599609 236.800003 3599.870117 236.936996 21437.599609 306.031006 2879.399902 330.05899 6288.209961 348.070007 208730.0 379.369995 3209.389893 410.023987 35867.5 423.940002 2978.860107 427.828003 56449.699219 428.036011 902374.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126581 PEPMASS=251.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126581 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126581 SCANS=24145 50.199799 2358.189941 50.394699 2032.359985 65.283302 1870.699951 70.467003 1913.51001 82.176201 1920.619995 92.3871 2684.120117 98.984398 21472.800781 108.012001 4681.580078 111.869003 2336.959961 116.871002 2331.780029 126.022003 257249.0 141.341995 2068.75 227.645996 2319.189941 241.987 4739.490234 END IONS BEGIN IONS TITLE=CCMSLIB00010126582 PEPMASS=126.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126582 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126582 SCANS=24146 62.3993 65453.398438 68.750999 50840.0 76.741501 65382.0 82.4925 53356.898438 92.389198 103716.0 104.300003 70326.0 108.012001 6482770.0 108.996002 298395.0 126.022003 11590800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126583 PEPMASS=108.011 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126583 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126583 SCANS=24147 52.519798 1746.699951 60.8503 2393.469971 68.720001 1919.380005 70.208603 1847.189941 73.959198 2490.01001 75.991203 1899.719971 108.012001 25830.0 108.081001 50216.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126584 PEPMASS=148.004 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126584 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126584 SCANS=24148 50.860401 2622.409912 52.8899 2532.77002 82.074097 3019.129883 86.891998 2987.530029 90.216499 3280.439941 97.164101 2684.560059 104.302002 2823.419922 120.081001 4384.5 124.042 52640.300781 145.408997 3069.639893 148.003998 50246.0 148.078995 566894.0 148.110992 31413.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126585 PEPMASS=169.986 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=taurine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)(=O)O INCHI=InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126585 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126585 SCANS=24149 64.887299 8369.679688 92.388702 10816.200195 100.177002 8551.820312 115.558998 8991.240234 122.459999 8676.620117 150.503006 7954.120117 169.985992 1087170.0 170.059998 18238.0 170.095993 49828.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126586 PEPMASS=401.133 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=protirelin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126586 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126586 SCANS=24150 66.975403 2837.22998 102.587997 2474.969971 118.035004 2489.399902 122.617996 2343.02002 132.658997 3086.51001 136.246002 3479.189941 158.011993 5684.620117 178.026993 2929.5 185.445007 2704.23999 222.054993 5022.540039 225.018997 11946.099609 234.054001 3079.310059 243.029007 19132.099609 257.01001 2421.290039 275.019989 3869.530029 277.059998 4587.560059 287.045013 9391.780273 305.054993 39458.0 318.088013 3590.189941 321.087006 44386.0 323.065002 9626.160156 339.096985 108433.0 401.130005 1097580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126587 PEPMASS=725.348 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=protirelin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126587 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126587 SCANS=24151 60.554298 20105.900391 61.1348 20825.800781 65.564499 19036.0 66.760902 25294.0 70.065804 1028890.0 73.973999 26028.0 82.421204 39176.699219 92.403397 25265.0 97.507103 19676.5 110.070999 545426.0 115.086998 3675630.0 157.936996 22392.099609 166.061005 229614.0 176.082001 473913.0 204.076996 244739.0 205.108002 21576.300781 221.102997 3435220.0 234.134995 25429.699219 249.098007 3634280.0 263.114014 177806.0 346.153015 40079.398438 363.177002 19697500.0 589.221985 26431.599609 725.348022 179729.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126588 PEPMASS=363.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=protirelin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)N=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1 INCHIAUX=XNSAINXGIQZQOO-SRVKXCTJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126588 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126588 SCANS=24152 66.760597 72252.296875 70.065804 3712930.0 73.974197 89571.601562 77.721199 81799.296875 110.071999 3882100.0 115.086998 10003500.0 116.414001 64065.699219 140.468002 89377.796875 142.755005 69913.398438 164.399002 72429.101562 166.061005 828969.0 176.082001 3563730.0 204.076004 960563.0 221.102997 8111740.0 249.098007 9755370.0 263.11499 136499.0 346.151001 367380.0 363.177002 19839700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126589 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Methyl-L-glutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=XLBVNMSMFQMKEY-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126589 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126589 SCANS=24153 51.630501 4840.390137 60.971401 3499.669922 68.050201 4239.52002 70.065697 61658.101562 71.408897 3910.219971 85.0289 69395.0 98.060402 2170950.0 113.023003 3956.409912 116.070999 1277900.0 118.677002 4390.600098 131.033997 40718.101562 144.065002 696693.0 161.276993 4208.819824 162.076004 526661.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126590 PEPMASS=744.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NADP+ CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 INCHI=InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=XJLXINKUBYWONI-NNYOXOHSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126590 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126590 SCANS=24154 92.390503 6048.950195 97.028801 69318.601562 104.299004 5408.509766 116.281998 3110.790039 116.956001 3899.090088 117.978996 3527.209961 118.667999 4420.540039 123.055 3477.5 136.061996 1226060.0 160.673996 3389.939941 176.994995 17830.400391 205.656006 3490.580078 232.082001 130454.0 312.049011 18691.099609 329.638 5047.140137 330.05899 32124.199219 367.520996 3404.540039 377.523987 3380.419922 410.024994 83727.796875 428.035004 39817.898438 489.990997 46389.101562 506.048004 22907.400391 508.002014 394858.0 524.057983 17724.300781 604.02301 467013.0 622.03302 310558.0 744.08197 276147.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126591 PEPMASS=282.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-glucosamine 6-phosphate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126591 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126591 SCANS=24155 65.867401 2204.439941 66.758102 2363.919922 86.135597 2053.959961 86.2173 2310.360107 104.310997 3229.679932 104.991997 2318.48999 108.043999 3528.689941 120.966003 81347.5 148.035995 14824.299805 162.977005 16751.0 166.048004 11867.799805 184.057007 9609.639648 192.987 80562.5 197.904999 2403.639893 204.987 3081.73999 209.565994 8918.709961 222.998001 160678.0 228.001999 9177.429688 246.013 17977.599609 246.996002 2587.030029 264.023987 24727.199219 282.033997 230011.0 282.221008 9015.160156 282.278015 3622.639893 END IONS BEGIN IONS TITLE=CCMSLIB00010126592 PEPMASS=260.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-glucosamine 6-phosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=XHMJOUIAFHJHBW-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126592 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126592 SCANS=24156 50.306 1969.829956 68.961502 2107.399902 73.969597 2485.02002 80.050201 3535.870117 81.434196 2141.840088 82.418503 2636.919922 84.044998 31310.5 95.382797 1956.609985 98.060501 24590.400391 98.984596 7896.52002 108.043999 20000.099609 109.028999 15781.299805 117.426003 2053.939941 126.055 169629.0 128.044998 1943.26001 144.065994 44272.0 155.587006 2056.800049 186.112 3391.780029 206.020996 58284.300781 224.031006 14534.5 242.042007 11687.099609 254.932999 2726.689941 260.053009 9527.759766 260.196991 8502.780273 END IONS BEGIN IONS TITLE=CCMSLIB00010126593 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-deoxyadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N5O3/c1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15/h2-4,6-7,10,16-17H,1H3,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=XGYIMTFOTBMPFP-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126593 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126593 SCANS=24157 51.800201 738599.0 69.635101 969588.0 71.481003 869996.0 73.0289 10169000.0 75.851196 892442.0 92.4002 1373710.0 117.055 4813570.0 136.061996 648433024.0 211.345993 1765310.0 252.108994 85616496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126594 PEPMASS=405.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Uridine 5'-diphosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=XCCTYIAWTASOJW-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126594 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126594 SCANS=24158 50.6497 2194.429932 55.168499 3920.860107 69.033997 10929.0 69.429901 3094.110107 73.965599 2982.360107 94.116203 2251.080078 97.028702 515079.0 104.303001 3705.409912 113.035004 12874.099609 118.085999 13966.599609 135.145004 2309.800049 176.994995 15015.0 178.951004 3973.889893 227.065994 15666.5 252.582001 2489.76001 274.971985 16348.700195 288.09201 2786.870117 292.980988 4326.540039 307.033997 5128.399902 405.01001 15552.5 405.175995 4434.490234 END IONS BEGIN IONS TITLE=CCMSLIB00010126595 PEPMASS=174.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126595 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126595 SCANS=24159 51.235298 25184.800781 59.5788 27098.699219 66.254601 22908.900391 66.763603 39211.601562 67.578697 26836.400391 67.665497 26784.400391 71.659599 22540.099609 86.096901 7679460.0 96.9039 29228.300781 112.555 23759.699219 118.348999 33332.601562 128.106995 1491510.0 132.102005 2105820.0 139.604996 26023.400391 139.731995 28083.199219 146.059006 30126.800781 174.054993 426640.0 174.128006 95199.203125 END IONS BEGIN IONS TITLE=CCMSLIB00010126596 PEPMASS=156.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-leucine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(C)C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 INCHIAUX=WXNXCEHXYPACJF-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126596 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126596 SCANS=24160 58.0658 13425.099609 59.5653 7737.950195 60.044998 15895.900391 62.953201 7868.950195 69.070396 15686.599609 70.958397 137692.0 72.937698 41368.300781 84.378304 7983.22998 86.096901 4411040.0 88.968903 36477.199219 90.948097 12732.700195 111.984001 213097.0 113.963997 40784.101562 128.106995 418296.0 128.117996 19962.400391 129.994995 39389.398438 131.973999 9506.669922 132.957993 481607.0 138.091003 18894.300781 138.126999 8098.069824 150.707001 8877.75 150.968002 423420.0 155.973999 87004.101562 156.100998 13640.400391 156.113007 120816.0 156.138 41303.199219 156.156998 10457.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010126597 PEPMASS=138.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-carboxy-1-methylpyridinium CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3/p+1 INCHIAUX=WWNNZCOKKKDOPX-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126597 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126597 SCANS=24161 64.047203 1298740.0 65.0392 2212220.0 66.747299 1030390.0 67.054901 2093360.0 92.049896 18376800.0 92.384804 2109750.0 93.057701 2046150.0 94.065498 72989800.0 96.044701 7824520.0 104.296997 1517210.0 110.059998 53948000.0 121.539001 1324480.0 131.272003 1177790.0 136.009003 1324810.0 138.054993 1152099968.0 138.477005 2001670.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126598 PEPMASS=298.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methylthioadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126598 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126598 SCANS=24162 61.011398 38886500.0 66.825203 1147590.0 69.034103 1756310.0 70.839401 1121300.0 73.950401 1278500.0 75.027 14043700.0 92.377296 1399760.0 97.028702 18250600.0 101.760002 1157790.0 103.022003 2938150.0 118.497002 1208950.0 119.611 1093840.0 136.061996 672468992.0 145.031998 28430100.0 163.042007 33643400.0 208.606003 1221140.0 218.848999 1318210.0 250.285004 1163610.0 298.096008 187172000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126599 PEPMASS=289.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126599 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126599 SCANS=24163 54.3279 8315.759766 79.984802 12216.5 82.417297 12317.599609 89.948997 9356.459961 92.397102 8613.330078 93.942902 9546.620117 96.995499 92751.296875 97.995003 49130.199219 124.938004 882757.0 136.240005 10683.099609 136.623001 8971.879883 142.947998 865609.0 165.128006 9722.75 168.067993 49661.699219 169.072006 38343.101562 170.979004 66869.601562 176.972 9562.790039 187.093994 103594.0 196.957993 85674.5 201.988998 21908.699219 212.990005 73425.101562 224.990005 44596.300781 243.0 625326.0 252.453003 9671.540039 271.031006 2852550.0 271.080994 608194.0 288.859009 12903.900391 289.041992 1366730.0 289.093994 1345960.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126600 PEPMASS=267.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1MNXER CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCOC(OCC)C(O)COP(=O)(O)O INCHI=InChI=1S/C7H17O7P/c1-3-12-7(13-4-2)6(8)5-14-15(9,10)11/h6-8H,3-5H2,1-2H3,(H2,9,10,11) INCHIAUX=WUTWKLGSMFCXAH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126600 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126600 SCANS=24164 73.028999 17752.300781 73.968903 8423.400391 98.984497 9727.969727 101.059998 14163.0 107.384003 8237.740234 118.678001 8074.220215 120.966003 240600.0 123.042 1349730.0 136.238998 9550.019531 141.052002 38398.601562 148.998001 61574.398438 174.977005 137689.0 184.889008 10801.799805 184.979996 9565.780273 221.018005 1223090.0 267.059998 100354.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126601 PEPMASS=198.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=levodopa CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126601 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126601 SCANS=24165 63.353401 1826.359985 82.397102 2504.030029 104.282997 2485.399902 107.049004 3546.27002 108.450996 1942.300049 111.043999 4814.129883 122.763 2122.469971 126.331001 2025.23999 135.044006 54631.699219 139.028 4137.720215 139.039001 80794.398438 152.070999 235863.0 157.973999 2635.129883 163.039001 17723.5 181.048996 81045.601562 198.076004 20672.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126602 PEPMASS=191.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adipic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CCCCC(=O)O INCHI=InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) INCHIAUX=WNLRTRBMVRJNCN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126602 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126602 SCANS=24166 50.429699 2663.320068 62.9823 39872.800781 66.757698 4004.409912 72.8284 3246.830078 82.418297 4105.779785 89.0056 3249.449951 92.398102 3179.060059 104.305 3716.389893 104.313004 3992.110107 109.378998 3657.26001 118.681 4159.970215 121.768997 2979.919922 129.029007 21553.900391 130.514999 3019.909912 173.018005 33006.800781 191.029007 577299.0 191.153 7113.339844 END IONS BEGIN IONS TITLE=CCMSLIB00010126603 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126603 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126603 SCANS=24167 50.714298 84876.203125 53.611801 84221.296875 66.078796 105019.0 80.050003 645851.0 80.202904 91923.898438 82.4142 123952.0 92.394699 126250.0 95.036697 173048.0 99.430397 111804.0 104.305 169207.0 107.153999 98046.101562 108.044998 1701000.0 109.927002 97399.898438 118.693001 135911.0 123.031998 384653.0 136.039001 78223904.0 136.233994 140464.0 154.050003 1131880.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126604 PEPMASS=136.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-3-hydroxybenzoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=WJXSWCUQABXPFS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126604 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126604 SCANS=24168 53.039501 1460490.0 54.034599 1523640.0 80.050102 58140000.0 93.202202 317011.0 94.330498 293608.0 95.037003 3636890.0 108.044998 71418896.0 123.031998 7809490.0 126.055 1987620.0 136.039001 111065000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126605 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-glutamic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126605 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126605 SCANS=24169 51.522701 6507.75 51.5266 6737.259766 56.050201 114992.0 69.488899 7670.100098 73.9561 11734.200195 78.155701 7430.549805 84.044899 4979640.0 89.235199 7277.930176 92.381699 8138.47998 98.669601 7299.549805 102.055 29057.699219 118.663002 8738.799805 130.050003 589990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126606 PEPMASS=192.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-glutamic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126606 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126606 SCANS=24170 50.415901 1796.869995 62.982399 84451.898438 70.693703 2006.550049 92.3834 2573.449951 97.991501 2202.939941 104.292999 2692.840088 116.285004 2195.659912 124.828003 1906.069946 147.003006 12846.400391 157.988007 2607.199951 174.014008 101764.0 174.664001 2148.5 174.998001 69224.898438 192.024002 158543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126607 PEPMASS=148.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-glutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126607 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126607 SCANS=24171 50.536301 23746.5 51.9258 22293.300781 54.517601 21079.300781 56.050301 133211.0 60.831699 24493.900391 66.743401 26295.199219 70.955498 20777.699219 73.952698 23164.099609 77.909698 24186.599609 82.678497 21761.699219 84.044998 5282790.0 85.028999 100224.0 98.770302 22649.5 102.055 1366990.0 104.286003 34791.800781 118.444 22955.900391 124.042 29100.699219 130.050003 965072.0 136.214005 39354.0 143.317001 24348.300781 148.059998 200062.0 148.078995 797818.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126608 PEPMASS=428.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="adenosine 3',5'-bisphosphate CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O INCHI=InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(25-27(20,21)22)4(24-10)1-23-26(17,18)19/h2-4,6-7,10,16H,1H2,(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1 INCHIAUX=WHTCPDAXWFLDIH-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126608 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126608 SCANS=24172 51.069199 3085.459961 58.6506 2871.820068 60.548801 2909.98999 63.1651 2551.560059 67.105904 2281.459961 73.9655 2764.310059 82.411797 2417.98999 95.261002 2461.01001 96.325897 2694.679932 97.028702 40703.5 107.473999 3044.330078 120.056 2365.169922 135.875 2695.629883 136.061996 1359660.0 137.044998 3483.090088 144.412994 3019.219971 158.0 3108.889893 168.069 5667.399902 176.994995 12658.200195 212.772995 3124.360107 236.938004 14590.200195 242.294006 3366.699951 312.048004 3952.110107 330.05899 20315.400391 410.023987 27805.0 427.828003 41674.300781 428.035004 744169.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126609 PEPMASS=108.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=BENZYLAMINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCc1ccccc1 INCHI=InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2 INCHIAUX=WGQKYBSKWIADBV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126609 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126609 SCANS=24173 64.333 1799.26001 66.766403 2266.969971 73.977798 2604.649902 75.7304 2386.590088 77.907501 1995.560059 91.054604 203030.0 92.409103 2301.780029 92.431297 1882.680054 108.081001 113881.0 110.059998 2389.840088 END IONS BEGIN IONS TITLE=CCMSLIB00010126610 PEPMASS=612.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ADP-glucose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 INCHIAUX=WFPZSXYXPSUOPY-ROYWQJLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126610 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126610 SCANS=24174 50.885799 2559.610107 55.7001 2552.090088 58.396599 2500.080078 60.543201 2534.76001 73.959396 3175.139893 81.8414 2614.300049 85.290398 2806.73999 91.373398 2836.560059 97.028801 34418.0 136.061005 27907.0 158.042999 4176.290039 198.975998 16031.700195 200.932007 222753.0 216.987 53408.398438 250.093002 81850.898438 296.953003 84393.398438 314.963013 58683.898438 370.050995 16253.099609 448.968994 4603.689941 450.018005 509973.0 524.677979 3648.649902 612.070984 135821.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126611 PEPMASS=590.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ADP-glucose CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1 INCHIAUX=WFPZSXYXPSUOPY-ROYWQJLOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126611 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126611 SCANS=24175 66.748199 2888.060059 73.959602 2940.340088 82.406403 3145.399902 85.125 2783.929932 92.386902 3271.919922 94.724297 2748.27002 97.028702 12303.0 101.227997 2660.22998 108.217003 2620.120117 108.378998 3092.560059 136.061996 450562.0 145.585999 2774.820068 157.981995 3798.76001 219.710007 2871.189941 348.070007 43123.699219 379.192993 2897.350098 420.238007 3537.27002 426.994995 9923.339844 428.036987 495876.0 491.286011 2929.77002 554.596985 3001.830078 590.085022 4682.629883 END IONS BEGIN IONS TITLE=CCMSLIB00010126612 PEPMASS=148.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-acetyl-L-serine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC[C@H](N)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126612 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126612 SCANS=24176 51.6418 9093.139648 52.5117 8071.919922 60.041599 11706.400391 60.044998 315041.0 70.028999 33323.398438 82.405602 8438.589844 84.044601 15343.400391 85.442101 8567.480469 88.039703 595088.0 88.045898 21096.900391 102.055 17744.099609 106.050003 449111.0 120.081001 17898.800781 124.042 45824.601562 130.050003 31705.199219 131.033997 13361.400391 148.078995 469948.0 148.112 55492.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010126613 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-acetyl-L-serine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OC[C@H](N)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1 INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126613 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126613 SCANS=24177 53.464001 2159.72998 54.761299 1754.410034 56.050098 132594.0 60.044998 29512.300781 81.487099 1826.180054 82.413002 1971.579956 84.0448 427622.0 86.006401 10988.700195 88.039703 2493.129883 104.305 2830.050049 118.665001 2416.949951 118.676003 2181.429932 130.050003 114500.0 132.013 2029.079956 END IONS BEGIN IONS TITLE=CCMSLIB00010126614 PEPMASS=136.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dopamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126614 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126614 SCANS=24178 65.039101 5659.069824 68.655602 3795.679932 69.202003 4115.959961 73.2733 4792.160156 82.447304 4164.75 82.883003 4106.890137 89.063103 4286.5 91.054703 735366.0 92.599403 4703.069824 93.057899 20222.099609 108.081001 60604.5 117.179001 4664.359863 118.065002 55053.699219 119.049004 1002380.0 136.022003 60530.300781 136.076004 1474670.0 137.059998 7441.27002 END IONS BEGIN IONS TITLE=CCMSLIB00010126615 PEPMASS=154.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dopamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 INCHIAUX=VYFYYTLLBUKUHU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126615 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126615 SCANS=24179 56.635502 12612.799805 68.963097 29950.599609 71.952499 77262.796875 73.9683 17311.300781 91.054703 616464.0 92.3955 14511.900391 99.357803 11416.0 105.265999 11982.200195 108.667999 11463.400391 109.065002 78058.398438 109.253998 11212.700195 109.988998 24021.099609 111.092003 22545.199219 118.676003 13488.799805 119.049004 606606.0 130.962997 97451.101562 137.059998 7588950.0 148.973999 104617.0 154.085999 30663.300781 154.134003 19719.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126616 PEPMASS=110.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypotaurine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)O INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126616 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126616 SCANS=24180 54.4701 14656.299805 62.797001 14127.0 73.966103 16478.800781 92.016899 813981.0 110.018997 20937.800781 110.027 511980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126617 PEPMASS=92.0164 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypotaurine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCS(=O)O INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126617 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126617 SCANS=24181 54.651699 1861.359985 59.131599 1993.319946 60.548302 2014.859985 61.629799 2125.949951 62.990501 2084.620117 73.965202 2629.050049 74.0065 9517.179688 79.228203 1863.589966 88.572899 1890.939941 88.818298 1827.27002 92.0168 10484.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126618 PEPMASS=351.126 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Guanidinosuccinic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126618 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126618 SCANS=24182 84.494003 2903.689941 88.039902 5011.740234 118.092003 2472.219971 134.044998 3150.790039 167.225998 2294.0 174.822006 2244.320068 176.065994 141669.0 213.626999 2527.02002 226.858002 2331.25 240.985001 2526.340088 END IONS BEGIN IONS TITLE=CCMSLIB00010126619 PEPMASS=176.067 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Guanidinosuccinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126619 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126619 SCANS=24183 59.668098 109393.0 60.053101 143289.0 60.056301 3385890.0 62.209599 96936.101562 70.029297 585241.0 70.153603 101222.0 74.0243 1971630.0 82.415298 134979.0 86.071899 1325590.0 87.055801 222924.0 88.039803 16596900.0 88.827599 103677.0 98.0354 937297.0 99.0084 156758.0 99.019203 165033.0 104.306999 131981.0 106.922997 114673.0 112.051003 3043620.0 116.033997 3542480.0 116.044998 1017130.0 117.017998 106621.0 127.301003 95933.398438 130.061005 2883620.0 131.044998 4943680.0 134.044998 8720350.0 140.044998 226718.0 158.056 3486500.0 159.039993 174602.0 163.007004 92690.101562 176.065994 23895800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126620 PEPMASS=158.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Guanidinosuccinic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126620 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126620 SCANS=24184 57.935501 18615.400391 60.056301 85693.703125 60.059601 3341.330078 62.903999 2266.169922 70.029404 5360.220215 73.966003 3088.030029 74.0242 11554.799805 75.945999 18568.599609 82.412804 2532.72998 86.0355 4651.009766 87.055801 17917.5 88.039597 10882.900391 92.393898 2579.899902 93.9561 13893.900391 98.0242 3626.350098 98.035202 67038.898438 98.961998 19473.099609 99.008102 4550.049805 99.019302 9351.360352 102.676003 2360.399902 104.305 2396.050049 112.051003 368310.0 113.985001 4724.040039 116.036003 6836.149902 116.045998 85307.5 116.972 340294.0 118.677002 2581.629883 124.084999 2661.120117 126.968002 3281.75 130.061005 4861.470215 131.268997 1984.650024 131.994995 44229.898438 134.959 36609.898438 139.988007 21260.199219 140.044998 30617.900391 148.962006 57231.199219 152.968994 168566.0 157.973999 11481.599609 158.056 260911.0 158.095993 24921.0 158.153 5139.660156 END IONS BEGIN IONS TITLE=CCMSLIB00010126621 PEPMASS=198.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Guanidinosuccinic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9N3O4/c6-5(7)8-2(4(11)12)1-3(9)10/h2H,1H2,(H,9,10)(H,11,12)(H4,6,7,8)/t2-/m0/s1 INCHIAUX=VVHOUVWJCQOYGG-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126621 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126621 SCANS=24185 60.056198 32884.5 64.390099 3908.800049 66.754303 4319.819824 66.792198 3475.790039 79.075203 3750.429932 82.038101 179748.0 83.022102 22214.099609 89.248001 3958.959961 95.010498 6788.97998 104.306 4821.259766 112.063004 4886.959961 139.0 138594.0 156.026993 8730.55957 180.037994 285620.0 198.048004 154542.0 198.069 4686.779785 END IONS BEGIN IONS TITLE=CCMSLIB00010126622 PEPMASS=196.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126622 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126622 SCANS=24186 53.037701 2746.23999 61.4967 3078.25 61.766899 3053.929932 62.633801 3001.75 67.277901 2768.090088 92.403801 3336.659912 100.266998 3038.610107 102.223999 2978.610107 104.314003 3785.719971 130.962997 5059.560059 131.960999 87977.796875 137.106995 6208.27002 148.973999 5926.209961 149.972 93395.703125 152.046997 846653.0 153.979004 13140.799805 154.977005 105155.0 170.057999 20461.800781 172.987 100975.0 174.169006 2733.949951 178.085999 4311.319824 179.117996 35274.199219 193.074005 6302.609863 196.003998 14371.599609 196.037003 425865.0 196.098007 6410.529785 196.143997 19299.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010126623 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-4-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccnc2ccccc12 INCHI=InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13) INCHIAUX=VQMSRUREDGBWKT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126623 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126623 SCANS=24187 52.3419 485332.0 69.934799 516911.0 82.420303 638405.0 128.048996 1014980.0 130.065002 6322600.0 136.238998 548146.0 146.059998 11747900.0 163.356003 605674.0 174.054993 431335008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126624 PEPMASS=103.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="Pentane-1,5-diamine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCCN INCHI=InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2 INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126624 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126624 SCANS=24188 51.1604 3119.040039 67.054604 4660.850098 69.070396 159296.0 82.4104 3912.709961 83.112 3268.120117 83.870697 3723.5 86.096901 1903820.0 104.301003 4186.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010126625 PEPMASS=171.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126625 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126625 SCANS=24189 51.046501 3037.77002 54.1782 2547.449951 55.054901 5324.370117 58.122799 2821.139893 69.070503 19069.099609 70.065804 14151.900391 72.044899 120369.0 73.960899 3540.360107 76.061096 2813.73999 79.311401 2672.51001 82.078903 2714.919922 82.574501 2730.379883 83.086098 22273.599609 84.0812 574488.0 85.635803 2588.350098 89.071297 170367.0 92.388 3421.889893 101.108002 37816.0 111.092003 13757.5 112.075996 48274.800781 129.102005 2740770.0 153.102005 142188.0 171.113007 155775.0 171.149002 226941.0 171.162003 3453.909912 171.166 3076.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010126626 PEPMASS=189.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126626 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126626 SCANS=24190 60.045101 1014700.0 61.997799 183121.0 68.056602 185714.0 71.302597 202689.0 73.965599 198478.0 84.0812 42852400.0 85.065201 1440190.0 92.392197 264250.0 99.860001 191369.0 101.107002 1823970.0 102.091003 290177.0 104.302002 302242.0 105.092003 203927.0 105.329002 232957.0 112.075996 1049220.0 126.091003 6286360.0 129.102005 46240500.0 130.085999 20179500.0 147.113007 8655290.0 153.102005 3199270.0 154.085999 343251.0 171.113007 3038180.0 172.082993 204654.0 172.097 3355760.0 189.123001 18456000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126627 PEPMASS=233.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126627 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126627 SCANS=24191 62.982399 17164.5 62.9856 2108.76001 74.1483 2130.330078 86.221001 2304.820068 104.300003 2700.27002 122.700996 2278.75 157.636993 2869.629883 189.095993 2411.889893 191.076996 9593.839844 212.548004 3099.330078 233.087006 1209190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126628 PEPMASS=211.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1946-82-3 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)10-7(8(12)13)4-2-3-5-9/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 INCHIAUX=VEYYWZRYIYDQJM-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126628 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126628 SCANS=24192 51.580002 4476.439941 53.7873 5183.77002 54.051498 5132.77002 73.959099 5973.77002 104.297997 7301.950195 123.087997 6172.589844 145.964996 7256.060059 151.084 352727.0 187.503006 5846.680176 187.975998 5666.930176 205.988007 62275.601562 211.104996 472310.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126629 PEPMASS=225.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-dl-kynurenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126629 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126629 SCANS=24193 51.8027 20670.300781 55.070301 22991.800781 60.549198 36051.398438 62.3242 22774.599609 74.0243 260299.0 82.416801 22716.800781 82.648804 23082.699219 88.039497 32625.199219 94.963402 26482.900391 99.007896 224010.0 110.059998 3111430.0 120.043999 161334.0 134.059998 56833.101562 136.039001 445232.0 138.054993 95784.898438 152.070007 963911.0 161.070999 31689.199219 162.054993 2046150.0 166.035004 42466.699219 166.050003 1043310.0 166.065002 33911.601562 172.039993 26167.699219 179.082001 288794.0 180.065002 351263.0 190.048996 933476.0 207.076004 58598.199219 208.059998 3334950.0 225.085999 213457.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126630 PEPMASS=247.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxy-dl-kynurenine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1c(O)cccc1C(=O)CC(N)C(=O)O INCHI=InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126630 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126630 SCANS=24194 73.425598 1994.319946 96.005898 71135.101562 161.460007 2102.570068 174.052002 85113.0 230.042007 246934.0 247.046997 11860.0 247.069 208852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126631 PEPMASS=168.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126631 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126631 SCANS=24195 59.877499 18620.699219 71.436699 17306.800781 73.956001 17552.300781 82.417503 19478.300781 89.316002 18733.199219 93.427696 19842.400391 98.719902 18171.5 122.058998 81044.0 123.011002 25444.599609 140.070007 27652.900391 150.054993 111168.0 168.063995 1402560.0 168.138 28790.900391 168.156006 33794.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126632 PEPMASS=146.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126632 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126632 SCANS=24196 52.037998 161660.0 52.187 160356.0 54.848301 189913.0 58.266201 196361.0 73.972298 285273.0 81.617798 176579.0 84.5858 195144.0 86.060501 16438300.0 87.044403 870627.0 115.588997 193926.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126633 PEPMASS=128.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Acetamidobutyric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCC(=O)O INCHI=InChI=1S/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10) INCHIAUX=UZTFMUBKZQVKLK-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126633 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126633 SCANS=24197 63.2855 25615.5 70.026299 25861.199219 73.9664 27258.900391 82.414299 27026.400391 83.861603 24864.400391 86.060501 4180520.0 104.303001 31274.199219 110.603996 24158.800781 125.468002 23613.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126634 PEPMASS=174.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126634 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126634 SCANS=24198 66.762497 4190.459961 70.958504 6729.790039 71.898201 4238.209961 84.9021 3763.929932 85.309303 3733.23999 111.985001 21400.099609 122.852997 3940.5 129.994003 4950.100098 131.973999 49280.800781 132.080994 4663.660156 132.957993 51449.800781 149.985001 19029.800781 150.942001 7956.379883 150.968994 46343.800781 155.973999 37117.699219 173.983994 26805.599609 174.039001 273763.0 174.128006 42600.0 174.147995 8268.19043 END IONS BEGIN IONS TITLE=CCMSLIB00010126635 PEPMASS=152.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc[nH]c2[nH]1 INCHI=InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126635 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126635 SCANS=24199 52.073399 26160.599609 59.260899 22977.400391 104.536003 27725.400391 106.065002 26043.400391 109.051003 131702.0 110.035004 600352.0 124.075996 50733.300781 128.046005 294291.0 134.048004 53449.199219 134.059998 583997.0 135.029999 1163050.0 152.057007 19940900.0 153.039993 1918830.0 153.054993 34515.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126636 PEPMASS=689.211 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Stachyose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 INCHIAUX=UQZIYBXSHAGNOE-XNSRJBNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126636 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126636 SCANS=24200 50.686798 3659.189941 56.6082 3571.439941 65.761497 4112.569824 66.7491 4322.790039 67.000198 4224.72998 92.386902 5358.97998 103.464996 4281.279785 115.709999 4532.149902 185.042007 5968.080078 186.533997 4289.129883 203.052002 26681.699219 208.557999 24591.199219 275.071991 4544.439941 303.007996 5015.040039 305.083008 5771.560059 347.093994 48397.800781 365.104004 284315.0 437.127014 5759.339844 441.093994 4609.990234 467.135986 47839.199219 509.145996 48647.601562 527.156982 1312010.0 689.210022 2771170.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126637 PEPMASS=684.256 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Stachyose CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 INCHIAUX=UQZIYBXSHAGNOE-XNSRJBNMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126637 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126637 SCANS=24201 61.029099 25702.400391 61.2868 2965.610107 66.539803 3021.709961 66.752403 2924.120117 69.034203 3076.139893 69.485199 2997.73999 73.029099 6702.609863 82.4105 3230.570068 85.023201 4247.25 85.028801 91745.296875 91.039299 66977.398438 92.390404 4902.779785 97.028801 27830.300781 100.831001 2841.590088 104.300003 3629.47998 115.039001 3721.530029 118.669998 3507.919922 127.039001 69171.398438 145.048996 99575.296875 160.518997 3325.399902 163.059998 183320.0 289.089996 6305.859863 307.100006 3803.580078 325.112 173690.0 343.122009 18978.800781 487.165009 60035.101562 505.174988 41118.101562 END IONS BEGIN IONS TITLE=CCMSLIB00010126638 PEPMASS=120.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-1-phenylethanol CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)c1ccccc1 INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126638 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126638 SCANS=24202 50.7318 843480.0 53.039299 4500590.0 58.605 859952.0 65.965897 826067.0 72.776901 938799.0 81.411201 827863.0 84.0382 882782.0 91.054604 13535700.0 92.405296 1096280.0 93.070297 37781900.0 95.049797 1197080.0 102.046997 1016190.0 103.054001 149542000.0 112.480003 933692.0 118.065002 2106110.0 120.081001 365721984.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126639 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-homoserine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126639 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126639 SCANS=24203 50.5741 17547.599609 51.606499 16515.099609 52.898701 16519.300781 56.050098 1369110.0 57.8074 16679.699219 59.833801 16435.199219 69.789299 16088.5 71.997704 15751.200195 73.975304 17210.599609 74.0243 179449.0 74.0606 4647860.0 77.263496 16940.5 82.422699 17558.0 84.044701 87198.796875 92.404999 29093.599609 96.9953 155864.0 102.055 183170.0 104.317001 25081.699219 106.495003 17180.400391 118.139 16212.700195 118.689003 18794.300781 120.066002 324504.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126640 PEPMASS=138.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Amino-1-phenylethanol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(O)c1ccccc1 INCHI=InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 INCHIAUX=ULSIYEODSMZIPX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126640 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126640 SCANS=24204 54.513302 13775.799805 57.630299 13560.400391 59.012199 14714.5 103.054001 25526.099609 120.081001 361131.0 138.091003 22807.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126641 PEPMASS=102.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-homoserine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCO)C(=O)O INCHI=InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 INCHIAUX=UKAUYVFTDYCKQA-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126641 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126641 SCANS=24205 56.050201 188935.0 74.0242 298478.0 74.0606 141798.0 84.044998 63156.800781 85.028999 20860.0 86.713699 1958.51001 102.055 144983.0 102.092003 5016.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010126642 PEPMASS=244.093 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126642 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126642 SCANS=24206 62.2645 118429.0 73.959297 176490.0 82.406197 128171.0 95.0242 133768.0 98.750702 128097.0 112.051003 38840000.0 146.050003 129238.0 164.313995 123137.0 171.804001 125400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126643 PEPMASS=282.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126643 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126643 SCANS=24207 52.7761 2585.969971 82.407501 2986.0 92.384598 2981.389893 118.662003 3056.570068 118.670998 2454.310059 121.627998 2518.209961 150.005997 6067.339844 239.998001 5410.439941 282.011993 20931.199219 282.048004 197600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126644 PEPMASS=266.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126644 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126644 SCANS=24208 52.41 22412.800781 65.118301 26543.900391 74.498497 24191.800781 97.637901 29482.900391 114.946999 26809.0 134.031998 10694900.0 155.031006 238459.0 157.990005 37666.5 186.802994 25676.699219 210.804001 47027.898438 223.718002 26306.199219 266.074005 8555440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126645 PEPMASS=487.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytidine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126645 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126645 SCANS=24209 51.8186 293987.0 82.513496 327099.0 95.023697 306445.0 104.294998 380185.0 112.051003 112179000.0 202.975006 295588.0 210.716003 487598.0 244.091995 50880700.0 299.157013 327408.0 487.177002 4343740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126646 PEPMASS=291.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126646 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126646 SCANS=24210 62.251202 20248.5 65.066399 15934.299805 68.067596 19476.599609 80.340897 19198.300781 89.883797 20352.099609 92.385597 26273.5 95.598099 22152.199219 104.296997 29692.400391 116.318001 19778.0 117.914001 20807.5 132.244003 23198.900391 157.985992 22038.699219 159.028 10061600.0 217.998993 18185.400391 291.069 2536400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126647 PEPMASS=537.169 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126647 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126647 SCANS=24211 77.842796 48805.398438 103.778999 49908.300781 104.297997 61461.398438 110.317001 43462.601562 136.225006 79248.796875 137.046005 8807380.0 210.608002 75559.203125 269.087006 1671470.0 287.699005 57358.898438 343.838989 48678.199219 364.278015 68987.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126648 PEPMASS=307.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126648 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126648 SCANS=24212 54.0047 1909.48999 59.288799 2162.550049 61.2616 2377.060059 69.352501 3121.110107 80.748001 2534.459961 84.561897 2433.899902 122.257004 2366.030029 136.225006 2430.419922 147.598999 2683.76001 157.988998 2890.26001 175.001007 82987.898438 204.962997 2480.899902 206.987 2733.669922 208.970001 2568.800049 222.983994 2481.909912 247.992004 4917.169922 264.994995 13246.5 279.981995 10179.400391 283.003998 16493.800781 307.005005 129945.0 307.042999 257008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126649 PEPMASS=269.088 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=inosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126649 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126649 SCANS=24213 50.7365 54204.898438 57.0341 48664.101562 66.786003 51201.199219 70.537697 50797.800781 84.413399 49608.898438 85.028801 69265.398438 92.392097 77546.601562 130.011993 54365.101562 131.701004 55673.0 133.048996 67116.5 137.046005 15142300.0 137.987 55751.800781 146.875 59266.699219 174.682999 55374.398438 215.0 59069.601562 230.048004 63571.101562 269.088989 472404.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126650 PEPMASS=196.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Glucosaminic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H13NO6/c7-3(6(12)13)5(11)4(10)2(9)1-8/h2-5,8-11H,1,7H2,(H,12,13)/t2-,3-,4-,5-/m1/s1 INCHIAUX=UFYKDFXCZBTLOO-TXICZTDVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126650 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126650 SCANS=24214 57.0341 47184.601562 60.044998 184000.0 61.028999 16908.800781 68.050003 104280.0 69.033897 52518.398438 70.029404 13930.099609 72.044998 570475.0 73.029099 70172.0 74.0242 318628.0 80.049797 14862.799805 84.044998 17086.300781 85.028801 203290.0 86.060501 78875.101562 87.044197 12413.099609 96.044701 78278.796875 97.028702 28095.800781 98.060402 60428.300781 104.033997 56088.300781 104.313004 14657.0 112.039001 29449.699219 114.055 410455.0 115.039001 113117.0 116.07 29452.400391 124.040001 17696.199219 132.065002 2667380.0 133.039001 19507.400391 133.050003 312418.0 142.050003 28118.400391 150.076004 836537.0 160.059998 102360.0 178.070999 232963.0 185.440002 12778.400391 196.080994 2029280.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126651 PEPMASS=348.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenosine 5'-monophosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 INCHIAUX=UDMBCSSLTHHNCD-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126651 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126651 SCANS=24215 50.8195 1994.469971 70.890099 2370.27002 80.944603 2428.399902 92.399696 2411.120117 95.167603 2500.800049 96.682999 2264.23999 97.028801 17941.5 136.061996 560697.0 199.291 2685.030029 203.339005 2757.290039 228.007004 10151.5 272.078003 29566.199219 289.093994 15656.400391 290.088989 109516.0 348.069 197971.0 348.144989 6617.990234 END IONS BEGIN IONS TITLE=CCMSLIB00010126652 PEPMASS=184.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=epinephrine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC[C@H](O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 INCHIAUX=UCTWMZQNUQWSLP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126652 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126652 SCANS=24216 57.055099 8202.160156 57.0578 52040.800781 58.0658 45677.300781 68.452202 5944.100098 75.2052 6888.859863 76.529099 7146.279785 82.405403 7355.180176 101.949997 27077.099609 107.049004 93129.703125 109.028 9901.099609 119.959999 7571.310059 120.081001 48067.398438 123.043999 9213.580078 125.058998 6527.609863 127.414001 6195.279785 135.044006 143538.0 135.709 6256.049805 137.059998 28607.900391 148.076004 47280.398438 151.061996 51936.699219 166.085999 1930160.0 173.774994 5699.040039 184.100006 8513.969727 184.181 8951.089844 184.414001 5930.930176 END IONS BEGIN IONS TITLE=CCMSLIB00010126653 PEPMASS=90.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC(=O)O INCHI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126653 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126653 SCANS=24217 61.029099 8001.970215 70.486099 3735.23999 72.044899 29426.599609 82.426903 4826.350098 90.055298 60804.800781 90.091904 3961.080078 END IONS BEGIN IONS TITLE=CCMSLIB00010126654 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=epinephrine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNC[C@H](O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 INCHIAUX=UCTWMZQNUQWSLP-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126654 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126654 SCANS=24218 56.050201 238048.0 57.057899 1272370.0 58.065701 967886.0 58.551498 53043.300781 78.985199 106902.0 79.054901 61933.601562 88.112701 46252.398438 89.524696 51866.5 91.054604 94077.601562 92.391197 58829.0 96.995598 1097580.0 107.049004 2765690.0 108.796997 50661.199219 109.028 281401.0 119.049004 68890.5 120.081001 1425600.0 123.043999 82868.398438 125.058998 111771.0 133.052002 289563.0 135.044006 3446460.0 137.059998 607126.0 148.076996 2855500.0 151.063004 1582200.0 157.998993 58204.898438 166.085999 30414900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126655 PEPMASS=285.083 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126655 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126655 SCANS=24219 55.0187 37959.398438 57.0341 165884.0 58.3195 20105.800781 61.029099 24981.400391 63.527802 19524.400391 69.034203 43492.398438 72.586899 20496.099609 73.029297 108585.0 82.420898 24747.099609 85.029099 131553.0 87.0448 25450.300781 92.402702 19591.699219 96.470703 22205.699219 97.0289 47749.699219 104.314003 19804.400391 110.036003 26555.599609 115.039001 210062.0 133.048996 373427.0 136.014008 98168.796875 136.248001 20670.599609 147.563004 20364.099609 153.041 3915540.0 154.024002 22639.300781 158.014999 30644.400391 285.083008 41401.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126656 PEPMASS=569.159 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126656 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126656 SCANS=24220 55.018398 17397.599609 57.034199 39638.0 58.329399 7944.810059 65.603798 7669.680176 69.034103 17635.900391 73.0289 38597.101562 74.3116 9416.799805 82.4198 11249.799805 85.028801 53666.699219 86.663399 7190.02002 87.044502 11555.0 87.936897 6777.77002 97.028999 17125.199219 115.039001 62640.5 133.048996 186446.0 136.014008 18036.599609 153.039993 2089190.0 154.024994 11922.5 210.190994 9684.099609 235.151001 9707.990234 285.082001 1155230.0 417.126007 14097.400391 438.992004 7885.540039 569.153992 18247.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126657 PEPMASS=323.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthosine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=UBORTCNDUKBEOP-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126657 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126657 SCANS=24221 60.6759 2503.070068 77.572403 2375.570068 82.417702 2348.060059 113.706001 2303.530029 186.742004 2413.070068 190.996002 8993.910156 228.681 2294.649902 323.006012 10768.599609 323.037994 274346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126658 PEPMASS=128.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Guanidinobutyric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(=O)O INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126658 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126658 SCANS=24222 51.299 2214.870117 53.719799 2261.459961 56.050201 3879.889893 56.537498 2308.080078 62.4095 2499.070068 66.4272 2866.969971 69.034103 31358.099609 72.742699 2453.290039 73.962799 2602.530029 83.060898 17944.099609 86.0606 706235.0 104.301003 3738.709961 111.056 134416.0 118.669998 3419.800049 128.082001 539293.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126659 PEPMASS=291.178 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Guanidinobutyric acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(=O)O INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126659 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126659 SCANS=24223 55.999802 1959.73999 58.065701 2700.52002 81.963997 2586.459961 87.100403 3418.610107 92.399696 3746.52002 96.995598 27992.099609 97.995003 13517.599609 98.992401 16572.199219 136.237 2224.530029 146.091995 17752.900391 158.007996 2688.909912 168.070007 3101.77002 169.070999 4361.399902 170.063995 11543.900391 171.067993 5518.879883 202.983994 9829.799805 203.985992 4888.25 233.153 2433.780029 249.044998 9402.719727 252.487 2964.550049 271.084991 2898.090088 273.082001 226404.0 291.09201 493500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126660 PEPMASS=146.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Guanidinobutyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(=O)O INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126660 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126660 SCANS=24224 55.824699 354964.0 59.823799 339680.0 60.056301 11848200.0 69.034203 1524800.0 82.413696 437006.0 83.060799 557024.0 86.0606 35664100.0 87.044601 52761000.0 104.070999 13920700.0 111.055 5973620.0 118.675003 372404.0 127.847 371198.0 128.082001 7860180.0 129.065994 2269490.0 146.091995 55059500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126661 PEPMASS=190.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Guanidinobutyric acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCC(=O)O INCHI=InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8) INCHIAUX=TUHVEAJXIMEOSA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126661 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126661 SCANS=24225 61.679901 2152.23999 62.338501 2091.77002 62.982399 96461.898438 68.475098 2000.579956 69.146698 2271.459961 69.3545 2280.080078 76.306702 2009.890015 86.987801 3284.659912 86.993599 83017.101562 92.396004 2396.629883 130.024002 233292.0 136.238007 2454.110107 148.033997 75977.796875 148.046997 4006.22998 167.091003 2155.810059 172.046005 32729.599609 173.029999 12563.0 190.056 103839.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126662 PEPMASS=203.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Methionine sulfoximine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126662 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126662 SCANS=24226 50.481201 1920.5 50.580002 1780.969971 51.9799 2009.930054 56.7714 1860.630005 82.422096 2757.639893 96.042198 2036.589966 101.999001 4795.049805 104.314003 2080.899902 120.964996 8964.580078 124.037003 75904.796875 133.548004 2108.189941 135.988007 4366.680176 161.968002 3703.530029 179.977997 20694.699219 203.046005 62758.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126663 PEPMASS=181.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Methionine sulfoximine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CS(=N)(=O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9)/t4-,11?/m0/s1 INCHIAUX=SXTAYKAGBXMACB-DPVSGNNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126663 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126663 SCANS=24227 53.551701 11302.5 56.050098 1225420.0 62.990601 41392.699219 68.524902 11128.900391 72.044899 53739.101562 73.966904 15734.400391 74.0242 571670.0 74.0606 1162720.0 80.016899 748579.0 82.4114 14167.0 84.0448 389353.0 85.028702 62781.601562 100.040001 65051.398438 102.055 4635500.0 104.304001 11581.900391 118.031998 11472.799805 136.858994 10872.400391 163.052994 54863.800781 177.417007 12299.0 181.063995 317279.0 181.106003 23122.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126664 PEPMASS=280.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycerophosphocholine CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1 INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126664 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126664 SCANS=24228 59.504799 18665.300781 61.7565 18473.300781 63.632999 15026.599609 70.317902 15832.700195 73.966103 21689.900391 78.970497 15610.0 82.411697 17855.5 86.096802 475223.0 97.259804 16733.800781 101.587997 16597.300781 102.291 18888.099609 104.107002 2649370.0 104.305 20195.300781 136.227997 27095.199219 136.238998 18493.5 160.604996 18242.099609 207.089005 17515.699219 210.356995 39287.601562 211.076996 17279.199219 221.018005 4079070.0 280.091003 3385200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126665 PEPMASS=258.11 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycerophosphocholine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCOP(=O)(O)OC[C@H](O)CO INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1 INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126665 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126665 SCANS=24229 50.810398 101063.0 60.081402 1061850.0 63.112999 86926.5 66.7481 105033.0 86.096901 2623090.0 92.387299 109022.0 104.107002 40308000.0 125.0 3674660.0 184.072998 3229570.0 185.410004 110004.0 199.447998 84382.898438 208.147995 374753.0 258.109009 13450500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126666 PEPMASS=142.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminoethyl dihydrogen phosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCOP(=O)(O)O INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126666 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126666 SCANS=24230 57.286598 2013.5 108.439003 2199.850098 108.907997 2238.25 118.967003 10543.900391 119.553001 2118.300049 136.981995 2240.820068 142.026993 3769.719971 142.123001 2864.030029 END IONS BEGIN IONS TITLE=CCMSLIB00010126667 PEPMASS=310.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetylneuraminic Acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIAUX=SQVRNKJHWKZAKO-LUWBGTNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126667 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126667 SCANS=24231 51.354301 12992.5 52.8041 12395.299805 62.3106 14264.200195 65.610802 14291.299805 66.756302 14730.799805 78.086197 13245.400391 82.411301 14073.0 82.416702 16552.300781 86.338501 13575.099609 118.677002 17750.0 144.992996 1244510.0 163.003998 19769.599609 167.033997 24574.0 170.061005 196286.0 188.050995 25996.400391 188.070999 784252.0 199.578995 14224.200195 250.093002 14574.5 274.091003 91797.898438 292.10199 25543.599609 310.074005 8441900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126668 PEPMASS=142.026 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminoethyl dihydrogen phosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCOP(=O)(O)O INCHI=InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=SUHOOTKUPISOBE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126668 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126668 SCANS=24232 57.074402 1838.930054 57.6563 1894.699951 67.197601 2000.170044 74.258797 2267.909912 82.396698 1827.199951 83.987099 2021.180054 104.286003 2633.870117 117.442001 2125.360107 118.968002 8350.360352 142.026001 4380.220215 END IONS BEGIN IONS TITLE=CCMSLIB00010126669 PEPMASS=332.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetylneuraminic Acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIAUX=SQVRNKJHWKZAKO-LUWBGTNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126669 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126669 SCANS=24233 69.550499 2408.810059 74.039497 2214.639893 79.479897 2157.439941 91.569099 2249.629883 104.310997 2307.52002 143.031998 3607.110107 166.975006 18141.800781 176.033005 4280.629883 210.054001 2997.590088 211.057999 9981.990234 212.033005 183139.0 226.067993 5282.580078 228.084 4576.72998 236.052994 3132.100098 244.078995 4452.080078 252.084 10019.099609 254.063004 2828.290039 270.095001 3865.100098 272.072998 21739.400391 288.104004 2843.159912 296.071991 20140.099609 314.084015 198826.0 332.056 106552.0 332.095001 336468.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126670 PEPMASS=292.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetylneuraminic Acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1[C@@H](O)CC(O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11?/m0/s1 INCHIAUX=SQVRNKJHWKZAKO-LUWBGTNYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126670 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126670 SCANS=24234 57.034199 5153.330078 60.045101 50476.398438 61.029202 3980.25 68.050003 33426.398438 73.9702 4107.319824 75.451302 3943.669922 79.054802 4309.060059 80.050301 16860.300781 81.034203 22728.099609 82.065598 7215.569824 84.045097 30713.900391 85.028999 34195.300781 88.039902 3560.350098 92.122803 4129.399902 92.397102 3735.919922 94.0653 4965.910156 94.1623 3636.159912 95.0494 4304.290039 96.045303 4608.819824 96.995697 19450.800781 97.028603 4492.290039 98.060699 18008.0 98.688301 3599.850098 98.992302 33020.800781 103.039001 57420.0 104.310997 4855.919922 106.065002 14363.700195 108.044998 17561.099609 109.028999 7469.029785 110.060997 25953.300781 112.039001 68041.203125 112.045998 4020.050049 120.044998 7169.279785 121.014 4902.970215 121.028999 107800.0 121.038002 4995.459961 122.059998 13763.0 122.717003 3569.659912 123.043999 36222.101562 123.102997 3917.050049 124.040001 24090.5 124.075996 5135.870117 125.023003 6314.040039 126.055 34335.800781 127.040001 6839.569824 128.035004 6295.470215 130.050003 27342.900391 130.145004 3786.25 132.044998 7596.140137 134.059998 20211.199219 136.039001 23013.099609 138.054993 20422.199219 139.039001 3801.870117 140.070999 4153.810059 141.626007 4294.189941 142.050003 4345.660156 145.050003 7489.569824 146.044006 4700.080078 150.054993 36617.699219 151.039001 30741.5 152.070999 15532.5 154.050003 69802.703125 155.033997 9414.94043 166.050003 17758.400391 167.033997 141017.0 168.065994 29156.800781 170.065994 7616.470215 170.080994 22603.199219 172.059998 65440.398438 178.050003 31422.599609 179.033997 53136.199219 182.044006 6512.080078 184.061005 25144.199219 185.044006 6267.160156 186.076004 28364.699219 196.059998 84967.398438 197.044006 89051.203125 204.087997 7115.620117 204.981995 4690.089844 208.059998 4831.839844 214.070999 96322.296875 215.054993 31403.199219 232.080994 119664.0 238.070999 14426.700195 250.091003 70367.398438 256.079987 39649.5 272.07901 5194.509766 274.092987 251590.0 292.101013 347723.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126671 PEPMASS=163.123 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CCC[C@H]1c1cccnc1 INCHI=InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1 INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126671 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126671 SCANS=24235 51.9547 460486.0 80.050003 24209100.0 82.405098 714285.0 84.0812 39995300.0 92.3862 506120.0 94.065498 967999.0 106.065002 38607900.0 117.056999 5874220.0 120.081001 14796600.0 130.054001 651886.0 130.065002 41446600.0 132.080994 91649104.0 157.869995 543858.0 163.123001 156151008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126672 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-norvaline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=SNDPXSYFESPGGJ-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126672 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126672 SCANS=24236 52.9883 35798.898438 58.0658 280374.0 59.073601 246913.0 72.081398 5365220.0 73.966599 39204.300781 76.1922 39133.898438 92.394897 35550.398438 100.014 29105.099609 104.306 43440.5 112.732002 33400.800781 116.322998 33877.0 118.085999 1753230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126673 PEPMASS=692.523 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DIPALMITOYL CEPHALIN CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC INCHI=InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42) INCHIAUX=SLKDGVPOSSLUAI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126673 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126673 SCANS=24237 52.4809 3195.350098 53.002899 3889.090088 55.0546 22705.199219 57.070599 250109.0 67.054802 66204.296875 69.070503 50873.601562 71.086098 213447.0 71.092796 4976.22998 71.159203 3374.169922 79.0541 3730.840088 81.065598 5770.660156 81.070396 119781.0 83.086197 87456.796875 85.1017 132569.0 95.085899 180605.0 97.101501 50887.898438 99.116501 4293.120117 109.100998 78162.796875 111.116997 5542.120117 118.699997 4526.680176 123.116997 38956.0 125.132004 4447.879883 134.141998 3543.439941 137.130997 7304.009766 148.908005 3474.72998 158.028 4844.919922 189.927002 3631.050049 221.223999 4262.310059 239.235992 74165.5 273.57901 3700.560059 282.278015 78558.101562 313.27301 48195.800781 436.28299 13919.200195 454.294006 7407.859863 551.502991 2968380.0 692.520996 446183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126674 PEPMASS=489.115 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:49086 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126674 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126674 SCANS=24238 60.081402 12675.200195 67.1175 5975.180176 70.632401 5760.620117 82.265099 5323.589844 86.097 103473.0 97.028603 41157.5 101.144997 5577.419922 104.107002 70963.296875 104.311996 7679.5 112.051003 85017.0 118.685997 5901.330078 125.0 32703.400391 166.061005 35932.5 184.072998 2690600.0 200.792007 5326.569824 211.072006 6882.290039 211.093002 7958.459961 226.082001 117833.0 227.867004 5843.140137 246.028 47886.800781 264.039001 1917740.0 280.093994 94312.5 360.059998 1229210.0 378.071014 856845.0 489.114014 2295980.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126675 PEPMASS=511.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:49086 CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/p+1/t9-,11-,12-,13-/m1/s1 INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126675 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126675 SCANS=24239 50.6395 2657.850098 55.498901 2653.48999 56.050201 2794.639893 61.006199 2933.98999 71.073502 16088.299805 86.096901 182255.0 86.584 3238.110107 90.349602 2745.199951 92.390999 3538.179932 92.397697 3803.100098 97.028702 19847.599609 104.107002 56331.199219 112.051003 30122.599609 134.031998 142026.0 138.597 2940.679932 146.981995 185526.0 147.095993 3128.189941 166.061005 11561.299805 184.072998 3769.580078 206.054993 181718.0 213.998993 3997.75 216.987 5517.379883 226.082001 65060.800781 226.947998 545777.0 230.054001 4756.339844 268.010986 42826.398438 286.020996 41852.699219 322.968994 29885.5 328.029999 116093.0 340.979004 62447.199219 360.052002 4380.77002 382.041992 43806.898438 400.053009 100090.0 452.022003 314964.0 506.561005 3628.25 511.096008 1401970.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126676 PEPMASS=308.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glutathione CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126676 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126676 SCANS=24240 53.177799 2100.100098 57.9342 2627.719971 58.995602 23260.5 63.343899 2385.090088 76.022102 333769.0 76.039803 3756.149902 82.4133 2823.820068 84.0448 75321.703125 86.990799 3054.199951 102.056 2664.129883 104.302002 2930.030029 116.016998 51456.800781 118.675003 3141.51001 125.903 2671.780029 130.039001 4002.070068 130.050003 75988.0 142.031998 27145.099609 144.011002 55185.101562 158.007004 2893.320068 162.022003 315909.0 170.026993 17284.699219 179.048004 624418.0 183.442993 2296.709961 187.054001 11011.099609 204.380005 2508.840088 205.063995 3374.699951 215.048004 22013.800781 233.057999 188551.0 245.059006 33219.0 290.079987 14945.299805 291.062988 25953.900391 308.089996 200074.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126677 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Leucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)CC(N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9) INCHIAUX=ROHFNLRQFUQHCH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126677 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126677 SCANS=24241 61.725201 70289.101562 85.299896 52984.0 86.097 14252800.0 92.395103 63353.699219 100.059998 55436.800781 123.926003 59237.300781 132.102005 273707.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126678 PEPMASS=198.003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-selenomethionine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[Se]CC[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 INCHIAUX=RJFAYQIBOAGBLC-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126678 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126678 SCANS=24242 56.050201 2606810.0 60.4193 17209.199219 63.029499 17171.300781 74.024399 146638.0 74.0606 290784.0 79.758499 18529.0 84.0448 43182.199219 85.028801 132162.0 87.297699 16773.5 91.341202 19715.699219 96.940102 70259.898438 102.055 1316020.0 108.955002 1629890.0 109.372002 19277.400391 112.791 17651.400391 122.970001 39142.5 123.950996 362112.0 134.970993 664939.0 149.281006 21703.0 151.996994 3387010.0 152.944 38420.800781 152.981003 163844.0 162.966003 29847.099609 169.940994 31124.800781 169.955994 1112950.0 180.975998 6594180.0 197.985992 340335.0 198.003006 749540.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126679 PEPMASS=172.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126679 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126679 SCANS=24243 50.139801 2398.719971 53.725399 1811.380005 55.715199 2818.969971 56.050098 10030.700195 58.126701 2096.149902 66.767601 2272.169922 72.044998 10477.599609 72.974403 2345.939941 73.048103 3485.360107 73.977303 2053.889893 84.0448 698004.0 87.043999 2670.409912 89.071198 8941.830078 90.074303 4378.279785 91.137802 2227.810059 102.055 283198.0 126.054001 4951.279785 130.050003 1409910.0 136.253998 2263.399902 144.065994 23842.099609 154.656998 2470.800049 172.061005 2698.23999 172.153 30003.699219 172.167999 4756.569824 END IONS BEGIN IONS TITLE=CCMSLIB00010126680 PEPMASS=212.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126680 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126680 SCANS=24244 60.555901 5168.72998 60.979401 4720.370117 66.764297 5130.419922 73.506798 4954.240234 82.422897 6366.410156 85.091103 4575.72998 92.4067 8601.490234 105.162003 4890.799805 118.689003 6537.72998 124.037003 5744.27002 141.600998 4605.419922 152.031006 9084.240234 158.011002 5680.589844 194.041 16560.099609 206.987 8455.730469 211.630005 4831.209961 212.052994 760307.0 212.212006 10398.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010126681 PEPMASS=190.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-glutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1 INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126681 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126681 SCANS=24245 51.7589 4047.97998 64.007301 4179.410156 73.976799 5493.799805 84.0448 391020.0 102.055 270617.0 102.063004 7732.990234 104.317001 5855.689941 118.692001 4632.850098 126.055 5273.200195 130.050003 1441320.0 144.065002 48905.199219 148.059998 235594.0 172.059998 36589.800781 190.050995 5510.319824 190.070007 8559.679688 END IONS BEGIN IONS TITLE=CCMSLIB00010126682 PEPMASS=931.625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126682 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126682 SCANS=24246 67.411903 4288.22998 76.035599 6413.939941 76.039902 142379.0 79.054497 5941.310059 81.069901 21474.300781 82.4216 5195.209961 83.086098 4887.47998 85.065002 11529.700195 91.054199 6413.700195 93.07 17486.099609 94.177299 5117.080078 95.085403 9562.269531 105.07 23760.900391 107.085999 33456.398438 109.100998 10912.599609 117.069 5587.040039 119.084999 24543.5 121.100998 11257.799805 123.080002 7363.490234 123.115997 8150.439941 125.096001 6851.430176 131.085007 10057.599609 133.100998 21655.400391 135.115997 11954.799805 143.085007 9220.549805 145.100006 25636.199219 147.115997 23179.900391 149.095001 6743.97998 157.100006 26463.699219 158.080994 122642.0 159.117004 52182.101562 161.132004 16520.599609 163.110992 6632.259766 169.100006 11833.799805 171.115997 27282.599609 173.132004 26594.699219 175.110992 6149.140137 175.147995 7362.109863 177.126999 6058.669922 183.115997 29472.900391 184.097 10701.700195 185.132004 30837.599609 187.110992 7843.27002 187.147995 11614.900391 189.126999 5340.680176 189.162994 7508.939941 197.130997 19968.099609 198.112 18016.0 199.147995 72122.101562 201.162994 32976.199219 209.110992 8198.139648 209.132004 170199.0 210.110992 5603.220215 211.147995 50808.101562 212.126999 6516.779785 212.854996 6866.330078 213.126007 6198.259766 213.162994 110446.0 215.179001 18582.699219 223.147995 36116.101562 225.162994 44570.601562 227.141998 128849.0 227.179001 72891.898438 229.156998 25862.0 237.162994 22131.599609 239.179001 21911.800781 241.156998 28515.900391 241.195007 56441.300781 243.173004 26255.300781 249.162003 8889.730469 251.179993 8525.269531 253.197006 5910.640137 255.173004 20290.800781 263.178986 19764.300781 265.192993 8133.649902 267.177002 6001.640137 277.192993 10527.700195 279.209015 7592.689941 281.188995 8852.290039 291.210999 9072.139648 293.225006 33237.800781 295.204987 24213.300781 295.240997 28212.699219 299.945007 5174.97998 302.174011 5058.200195 304.19101 7505.609863 309.256012 23800.599609 318.205994 19899.0 319.199005 8682.44043 319.240997 239266.0 337.251007 525651.0 355.263 8643.610352 365.89801 5326.189941 370.235992 7588.100098 394.27301 20548.800781 412.28299 1564360.0 430.294006 1267080.0 448.304993 674242.0 448.378998 8100.879883 466.315002 1730840.0 583.853027 5300.180176 634.560974 6965.410156 656.677002 4772.910156 772.302002 5202.279785 913.606018 7251.279785 931.622986 464865.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126683 PEPMASS=504.272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126683 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126683 SCANS=24247 50.328701 2916.030029 70.6101 3316.689941 92.396698 3406.040039 104.306999 3127.98999 130.108002 3589.800049 156.292007 2911.27002 329.627991 3207.840088 420.03299 2654.649902 424.25 4927.129883 442.263 4714.819824 460.279999 3796.800049 468.240997 13593.299805 486.25 66344.203125 504.269012 2370210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126684 PEPMASS=466.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126684 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126684 SCANS=24248 72.843002 12701.799805 76.039803 67833.5 127.577003 14445.900391 129.317993 13570.5 147.115997 15377.799805 158.080994 26653.800781 159.117004 23586.400391 165.766998 16038.900391 181.985001 12274.5 199.147995 33559.0 209.132004 84061.5 211.147003 18664.400391 213.164001 59916.101562 214.007004 14944.5 227.143005 32702.800781 227.179993 17153.699219 241.195007 25900.0 315.855011 13942.400391 319.243011 93631.5 337.251007 293945.0 354.169006 14286.0 355.263 54219.699219 373.269989 18437.300781 412.283997 908625.0 412.345001 33058.699219 430.294006 470928.0 448.304993 110160.0 466.31601 118738.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126685 PEPMASS=448.306 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glycocholic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 INCHIAUX=RFDAIACWWDREDC-FRVQLJSFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126685 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126685 SCANS=24249 60.550201 14619.400391 73.967499 19602.800781 75.352097 18894.199219 76.040001 170228.0 82.416397 17719.300781 85.065102 25042.599609 92.393997 19102.599609 93.070396 22132.400391 95.0858 31047.5 105.07 28692.900391 107.084999 55962.5 119.085999 18666.199219 121.100998 17416.5 131.085007 34586.5 133.100998 25084.5 135.115997 19946.300781 136.235992 17344.699219 145.100998 26683.900391 147.115997 22006.599609 157.100998 31519.199219 158.080994 79055.601562 159.117004 52952.5 161.132004 15653.0 171.115997 21993.599609 173.132004 16518.900391 175.147003 15063.400391 183.115997 20075.5 185.132004 54477.601562 187.147995 22478.0 197.130997 25283.400391 199.147995 58191.398438 201.164001 22744.800781 209.132996 171209.0 211.147003 35319.601562 213.162994 113025.0 215.179993 17506.0 223.147995 24607.0 225.162994 26808.900391 227.141998 91231.898438 227.179001 79121.5 239.811996 16726.699219 241.195007 21455.300781 243.175003 17824.800781 273.204987 19099.199219 289.200989 16779.400391 293.229004 23643.5 311.753998 15051.5 319.240997 240938.0 337.252014 563511.0 355.261993 54924.199219 412.28299 1782370.0 417.692993 15214.900391 430.294006 852335.0 448.304993 605543.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126686 PEPMASS=583.255 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biliverdin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1=C(C)C(/C=c2/[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O INCHI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15- INCHIAUX=RCNSAJSGRJSBKK-YKSNQIBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126686 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126686 SCANS=24250 81.578003 179643.0 87.929802 190732.0 126.023003 204351.0 136.235001 305528.0 207.996002 1538110.0 209.106995 808297.0 225.102005 972625.0 227.117004 1873260.0 237.100998 1427950.0 238.110001 1337930.0 239.117004 922276.0 240.126007 250914.0 241.132004 272533.0 251.117004 1297590.0 253.104004 329149.0 253.132996 2937560.0 255.110992 440441.0 267.112 428969.0 269.096985 318902.0 269.127991 3351040.0 271.106995 1927560.0 271.143005 977483.0 279.112 2328300.0 283.108002 273438.0 284.114014 440941.0 285.122009 1532250.0 287.140015 250672.0 297.122986 84097600.0 298.127991 338707.0 299.138 7252460.0 302.980011 419273.0 330.158997 936463.0 388.164001 248141.0 390.183014 387581.0 402.179993 363868.0 420.207001 236798.0 430.174988 335819.0 436.187988 330613.0 448.186005 247535.0 450.201996 1144700.0 451.209991 2296220.0 465.227997 2047310.0 474.520996 260120.0 477.187012 317713.0 495.203003 871582.0 505.221008 510050.0 506.234985 242428.0 509.213013 494680.0 510.22699 857740.0 523.231018 1955880.0 524.239014 801584.0 538.237976 370700.0 539.26001 917909.0 555.255981 388641.0 565.245972 2110640.0 566.229004 372956.0 568.229004 309730.0 583.254028 234187008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126687 PEPMASS=582.247 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=biliverdin CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C=CC1=C(C)C(/C=c2/[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O INCHI=InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13+,27-14-,28-15- INCHIAUX=RCNSAJSGRJSBKK-YKSNQIBWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126687 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126687 SCANS=24251 92.395699 22131.5 101.863998 16308.0 104.307999 16331.299805 140.289001 14468.799805 181.587997 14123.5 211.087006 23596.699219 213.102005 18777.300781 225.102005 147026.0 226.108002 29938.800781 227.117004 110469.0 237.100998 82900.0 238.108994 65642.0 239.117996 103026.0 240.123993 65424.5 251.117996 117179.0 252.123001 59888.601562 253.095993 212031.0 253.132004 154278.0 254.100006 178835.0 265.131989 15974.799805 267.113007 18838.400391 269.127991 16246.599609 271.105988 82172.398438 273.122009 26618.300781 279.112 18859.0 283.106995 35182.398438 284.11499 353277.0 285.121002 56591.699219 286.131012 175646.0 287.140015 18803.199219 295.106995 551878.0 296.109985 565910.0 297.122986 372384.0 298.126007 195254.0 299.138 346019.0 309.122986 53013.398438 315.134003 19421.800781 318.161011 19906.900391 328.144012 30793.0 329.149994 19747.300781 330.158997 82564.898438 331.166992 17698.199219 335.13501 19935.300781 342.15799 60752.601562 343.164001 26428.800781 344.175995 54257.398438 348.141998 17537.599609 355.161987 14633.900391 356.174011 17766.900391 357.183014 68234.203125 386.149994 22676.900391 388.162994 55405.699219 401.17099 64619.199219 402.181 89744.296875 403.184998 35001.199219 416.197998 101745.0 435.178009 309507.0 437.196991 16620.300781 446.171997 34349.0 448.187988 92140.898438 449.196014 252225.0 450.203003 659157.0 451.210999 28215.599609 452.221985 53389.199219 460.196014 22121.400391 462.204987 61318.0 463.212006 209410.0 464.216003 376609.0 465.227997 442747.0 477.230011 34002.199219 478.230011 58894.5 479.242004 521040.0 491.203003 23444.099609 493.178009 17954.400391 494.187988 23995.300781 495.229004 23094.800781 504.213989 20062.400391 505.222992 151214.0 506.204987 34233.699219 507.20401 28554.599609 508.207001 110626.0 509.21701 664161.0 520.241028 21935.400391 521.223999 54331.199219 522.223999 35400.300781 523.231995 1133040.0 537.247009 158816.0 538.255005 983389.0 564.232971 91084.898438 565.218018 17205.900391 567.223022 280547.0 580.577026 16896.900391 581.237976 24364.900391 582.244995 17907500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126688 PEPMASS=150.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Glyceric acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)CO INCHI=InChI=1S/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7)/t2-/m1/s1 INCHIAUX=RBNPOMFGQQGHHO-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126688 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126688 SCANS=24252 53.635101 1880.02002 62.982399 27630.400391 72.209503 1822.900024 72.3452 1741.97998 82.413498 2883.26001 92.392899 2484.179932 102.975998 6784.109863 104.003998 2180.97998 104.992996 13413.700195 120.987 63078.601562 150.998001 128776.0 151.121994 2729.320068 END IONS BEGIN IONS TITLE=CCMSLIB00010126689 PEPMASS=177.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=serotonin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126689 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126689 SCANS=24253 54.040401 78699.398438 64.716698 73991.398438 74.747299 81200.703125 82.422401 93768.5 115.054001 97533.203125 118.686996 92853.796875 132.080002 278866.0 139.582993 75591.898438 160.074997 22080600.0 174.248001 75764.0 177.065994 397062.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126690 PEPMASS=131.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=agmatine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCCN INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126690 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126690 SCANS=24254 57.9445 39171.0 60.056301 3339180.0 66.304298 35769.300781 72.081398 10245000.0 75.531898 46092.101562 81.941498 37944.601562 97.076401 610138.0 104.299004 48849.199219 114.102997 2424080.0 116.182999 35075.0 131.128998 932023.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126691 PEPMASS=126.031 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=(2-Aminoethyl)phosphonic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCP(=O)(O)O INCHI=InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) INCHIAUX=QQVDJLLNRSOCEL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126691 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126691 SCANS=24255 50.9758 1808.5 68.7714 1916.079956 81.854897 1838.449951 85.347298 1979.630005 97.005302 48926.898438 98.000603 4464.200195 98.984703 27288.900391 108.021004 8895.610352 109.004997 360739.0 118.681 2540.820068 121.016998 3305.959961 126.031998 224378.0 126.111 2887.439941 END IONS BEGIN IONS TITLE=CCMSLIB00010126692 PEPMASS=153.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=agmatine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCCCN INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9) INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126692 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126692 SCANS=24256 71.844902 1904.640015 92.387497 2028.449951 98.128601 1916.170044 111.089996 35843.800781 136.225006 2044.079956 153.110992 97807.796875 153.138 3557.73999 END IONS BEGIN IONS TITLE=CCMSLIB00010126693 PEPMASS=134.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-alanine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=QNAYBMKLOCPYGJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126693 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126693 SCANS=24257 53.253101 1948.709961 63.107498 2079.370117 72.081398 8763.259766 73.006203 2244.379883 92.401901 1977.439941 104.306999 1937.890015 109.119003 1855.349976 128.317001 2147.75 134.018997 57932.898438 134.063004 20615.699219 134.097 3426.719971 END IONS BEGIN IONS TITLE=CCMSLIB00010126694 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Amino-5-hydroxybenzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(O)cc(C(=O)O)c1 INCHI=InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) INCHIAUX=QPEJHSFTZVMSJH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126694 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126694 SCANS=24258 65.039101 434561.0 66.7631 33230.398438 68.013603 37730.0 68.050003 31015.099609 80.049797 116809.0 81.034103 130226.0 82.065697 209141.0 92.050003 747535.0 93.033997 408975.0 102.880997 32637.5 104.315002 33723.199219 108.043999 233357.0 109.052002 44269.199219 109.989998 43294.0 110.059998 2078470.0 111.043999 552348.0 114.746002 33635.800781 126.055 274028.0 129.854004 36387.101562 130.962997 161527.0 136.039001 1581930.0 136.050995 52886.5 136.246002 30885.0 137.022995 169438.0 148.973999 128729.0 154.050003 21255900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126695 PEPMASS=90.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126695 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126695 SCANS=24259 66.742699 8102.720215 73.952599 8775.080078 75.655998 5517.580078 76.218102 5786.660156 81.473198 5797.450195 90.055496 32277.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010126696 PEPMASS=90.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 INCHIAUX=QNAYBMKLOCPYGJ-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126696 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126696 SCANS=24260 53.160999 5364.430176 59.2099 4385.680176 90.055099 11687.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010126697 PEPMASS=134.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-alanine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](N)C(=O)O INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INCHIAUX=QNAYBMKLOCPYGJ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126697 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126697 SCANS=24261 55.159901 2130.199951 58.483002 1665.140015 60.313301 1784.800049 72.081398 14547.799805 73.955803 2873.429932 82.767403 2030.819946 92.3787 2260.360107 92.697098 2057.110107 109.625999 1778.410034 134.018997 32798.800781 134.063004 29302.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010126698 PEPMASS=205.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 INCHIAUX=QIVBCDIJIAJPQS-SECBINFHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126698 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126698 SCANS=24262 50.336201 56612.800781 51.763401 59357.699219 59.805401 71188.0 62.283401 55243.199219 66.515198 59198.5 73.963402 98661.398438 74.024498 106431.0 92.3881 101226.0 104.299004 81950.101562 118.065002 643442.0 130.065994 80546.203125 132.080994 485067.0 142.063995 70945.703125 144.080994 1691930.0 146.059998 9432590.0 157.990005 74719.203125 159.091003 1096740.0 160.074997 79215.898438 170.059998 471006.0 188.070007 17795300.0 205.097 286871.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126699 PEPMASS=180.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Hippuric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)CN=C(O)c1ccccc1 INCHI=InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) INCHIAUX=QIAFMBKCNZACKA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126699 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126699 SCANS=24263 53.0392 67624.703125 82.432899 14921.400391 95.049698 23493.699219 104.328003 16042.700195 105.033997 8097680.0 115.896004 15406.099609 119.314003 13913.599609 134.059998 16575.400391 136.259995 15538.299805 162.057007 12946.200195 180.063995 31946.0 180.102997 27105.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126700 PEPMASS=154.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dl-Octopamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 INCHIAUX=QHGUCRYDKWKLMG-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126700 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126700 SCANS=24264 51.000401 2448.330078 59.049702 2657.070068 68.962898 3468.030029 73.9674 2655.149902 89.023903 2650.780029 91.054604 197477.0 99.432503 2184.030029 104.302002 3140.040039 109.066002 3239.01001 109.989998 3264.550049 118.065002 11458.5 119.049004 211111.0 123.011002 39011.699219 130.962997 18674.099609 136.076004 489256.0 137.070007 3932.040039 140.800995 2807.449951 148.973007 23856.699219 153.979004 2961.179932 154.052994 74834.703125 154.085999 4840.720215 154.121002 2886.610107 154.141006 2560.679932 154.158005 2695.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126701 PEPMASS=136.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dl-Octopamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC[C@H](O)c1ccc(O)cc1 INCHI=InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 INCHIAUX=QHGUCRYDKWKLMG-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126701 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126701 SCANS=24265 61.147598 790194.0 65.039299 1327140.0 66.056999 896372.0 76.579597 1007420.0 78.900597 920688.0 79.2342 766425.0 79.714897 970587.0 85.435799 1268870.0 91.054703 244854000.0 92.777603 929203.0 107.049004 6302510.0 108.081001 1490470.0 109.065002 4626990.0 118.065002 9253220.0 119.049004 105317000.0 136.076004 111609000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126702 PEPMASS=506.291 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126702 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126702 SCANS=24266 54.765202 5201.589844 73.979103 4882.060059 80.746498 4536.899902 82.427002 5420.089844 83.162498 4751.870117 84.843201 4901.25 89.366402 5436.450195 130.977005 7196.430176 140.957993 4672.680176 148.003998 1204100.0 151.955994 5881.140137 236.309998 4865.549805 268.326996 5376.379883 363.265991 5921.810059 440.419006 5826.640137 488.279999 1896070.0 506.290009 1535220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126703 PEPMASS=466.299 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126703 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126703 SCANS=24267 55.054901 242891.0 57.444599 163807.0 59.7687 173395.0 67.054802 1000580.0 69.070503 367991.0 79.054703 218523.0 81.070396 2766550.0 83.085899 994761.0 85.0653 190198.0 93.070198 1252920.0 95.085899 3771620.0 97.101898 200715.0 104.315002 185749.0 105.07 595856.0 107.085999 2454430.0 108.011002 603366.0 109.100998 2421260.0 118.688004 190570.0 119.085999 814195.0 121.100998 3229630.0 123.116997 692902.0 125.023003 171030.0 126.022003 20726900.0 131.085007 233491.0 133.100998 1554340.0 135.117004 4587490.0 137.095993 212229.0 145.100998 739107.0 147.117004 1631940.0 149.132004 4210180.0 151.110992 368024.0 159.117004 1590340.0 161.132004 1437040.0 163.110992 707534.0 163.147995 2490630.0 173.132004 867279.0 175.147995 880409.0 177.126999 2748910.0 177.164001 1155080.0 187.147995 928769.0 189.128006 179827.0 189.164001 1631360.0 191.143005 919283.0 191.179001 207870.0 199.147995 262802.0 201.164001 801359.0 203.070999 180502.0 203.179001 1278510.0 205.158005 234544.0 208.063004 2618570.0 213.162994 1581270.0 215.179001 335121.0 217.195007 1257430.0 222.078995 1075250.0 227.179001 1077080.0 231.173996 294307.0 231.210007 280889.0 234.078003 232802.0 236.093994 255763.0 241.194 764194.0 245.188995 227854.0 260.092987 206862.0 262.110992 291811.0 274.401001 154044.0 276.126007 1132710.0 288.126007 811497.0 290.141998 848368.0 302.143005 1420910.0 304.157013 338117.0 316.157013 420850.0 318.174011 279804.0 323.27301 5564750.0 330.171997 884239.0 332.187988 197241.0 341.28299 9904120.0 344.190002 701032.0 356.186005 326051.0 358.205994 192615.0 370.20401 1137850.0 384.220001 828853.0 436.042999 174491.0 466.298004 79757600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126704 PEPMASS=484.309 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126704 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126704 SCANS=24268 69.286102 4157.350098 73.974503 4339.27002 81.070801 5145.72998 104.315002 5207.779785 105.07 4496.75 112.579002 3882.709961 116.929001 4025.75 121.100998 4648.649902 126.022003 56483.398438 135.117996 4998.589844 147.117004 6177.290039 149.132004 5124.109863 152.175995 4950.390137 317.691986 4256.430176 323.273987 7540.930176 341.283997 34533.898438 441.02301 4481.350098 446.553986 3776.0 466.298004 270783.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126705 PEPMASS=501.336 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126705 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126705 SCANS=24269 53.163101 2453.629883 73.976402 2402.870117 92.405502 2261.199951 100.952003 2401.209961 104.319 3970.27002 108.568001 2254.100098 126.023003 6086.049805 136.253006 3025.090088 141.934006 2622.070068 149.783997 2601.399902 155.091995 2739.149902 259.537994 2885.949951 322.643005 2923.01001 466.298004 51469.398438 484.308014 5726.620117 END IONS BEGIN IONS TITLE=CCMSLIB00010126706 PEPMASS=967.611 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Taurolithocholate CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(O)=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C INCHI=InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 INCHIAUX=QBYUNVOYXHFVKC-GBURMNQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126706 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126706 SCANS=24270 67.054703 161302.0 69.070396 31041.900391 79.054802 128908.0 81.070396 689107.0 82.422997 22617.400391 83.085999 159526.0 85.0653 446581.0 91.054802 95355.5 93.070297 299557.0 95.085899 705535.0 97.064499 24617.5 97.1017 31442.400391 104.32 25025.300781 105.07 191330.0 107.085999 551956.0 108.012001 212706.0 109.100998 499390.0 117.07 41741.898438 119.085999 212344.0 121.100998 728652.0 123.080002 39059.199219 123.116997 218508.0 125.096001 37259.699219 126.022003 8310520.0 131.085999 110555.0 133.100998 290397.0 135.117004 1262520.0 137.132004 92128.101562 145.100998 225397.0 147.117004 416750.0 149.095993 39771.601562 149.132004 1044440.0 151.110992 156963.0 151.147995 25171.099609 157.100998 43885.101562 158.020004 31570.800781 159.117004 401945.0 161.132004 479059.0 163.112 273567.0 163.147995 635148.0 165.126999 113805.0 171.115997 40480.800781 173.132004 249353.0 175.147995 414516.0 177.126999 761821.0 177.164001 318766.0 179.143005 103146.0 181.089005 25083.900391 185.132004 104850.0 187.147995 418397.0 189.164001 528717.0 191.143005 372963.0 193.158005 34514.800781 199.147003 224612.0 201.162994 304529.0 203.143997 28543.5 203.179001 436805.0 205.158005 215071.0 208.041 27319.300781 208.063995 783371.0 208.085007 46123.601562 213.164001 573792.0 213.789993 37514.5 215.179001 356072.0 217.158005 117149.0 217.195007 345952.0 219.173996 145400.0 222.078995 270685.0 227.179001 464478.0 229.195007 283576.0 231.173996 271057.0 231.210007 97388.203125 233.188004 92606.5 234.080002 94919.601562 236.095001 128302.0 241.195007 383351.0 243.210999 144161.0 245.188995 252082.0 245.227005 99938.296875 247.205002 34095.101562 248.095001 112293.0 250.110001 38327.0 253.194 41085.199219 255.210007 120768.0 259.205994 189769.0 260.095001 47569.898438 262.109985 189657.0 267.209991 111299.0 270.075012 26267.0 274.112 46330.101562 276.126007 327955.0 281.226013 35657.898438 285.221008 30129.800781 288.123993 168395.0 290.140991 267566.0 297.256012 40218.699219 299.273987 98291.898438 302.141998 376045.0 304.157013 259864.0 313.290985 29514.099609 316.156006 177685.0 318.171997 166323.0 323.27301 2539410.0 330.173004 210959.0 332.19101 43390.800781 341.28299 3266790.0 342.174011 82474.101562 344.187012 213322.0 356.187988 179854.0 358.204987 127389.0 370.203003 246483.0 372.225006 31166.199219 384.220001 301801.0 410.234009 45254.699219 448.286011 30442.5 463.697998 36720.5 466.298004 41355900.0 484.308014 6506530.0 949.594971 129122.0 967.609985 9205300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126707 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Palatinose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126707 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126707 SCANS=24271 56.639801 2423.97998 59.081799 2401.709961 61.206799 2361.699951 66.752403 2330.679932 92.390999 4005.02002 98.148598 2733.620117 100.386002 2339.580078 127.581001 2171.439941 142.248001 2456.27002 146.535004 2701.570068 157.996994 2691.0 203.052994 28032.099609 275.072998 14838.5 365.105011 740361.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126708 PEPMASS=360.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Palatinose CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1 INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126708 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126708 SCANS=24272 69.034401 2918.530029 73.961899 2567.01001 84.829498 2521.219971 85.028801 23482.599609 92.389297 2607.459961 94.264297 2226.120117 97.028999 24780.900391 118.669998 2366.72998 127.039001 20853.300781 136.223007 2767.77002 145.048996 28812.099609 157.994995 2936.810059 163.059998 5608.970215 216.110001 2864.27002 217.951004 2606.699951 259.07901 3802.76001 342.141998 3572.050049 360.149994 15308.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010126709 PEPMASS=124.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=nicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cccnc1 INCHI=InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) INCHIAUX=PVNIIMVLHYAWGP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126709 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126709 SCANS=24273 53.039101 470024.0 55.948601 319507.0 59.036098 338582.0 62.162899 370223.0 63.464901 340339.0 63.605301 356529.0 66.754097 542681.0 68.050301 563870.0 73.155296 365822.0 75.652298 381581.0 78.0345 2327510.0 79.042297 501893.0 80.050102 21614700.0 96.0448 13408100.0 104.307999 381614.0 124.039001 278368992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126710 PEPMASS=149.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Imidazole-4-acetic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cnc[nH]1 INCHI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) INCHIAUX=PRJKNHOMHKJCEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126710 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126710 SCANS=24274 65.039398 4587.370117 66.419601 2187.439941 82.4627 2224.070068 92.400101 2298.01001 121.028999 27272.199219 149.022003 81451.296875 149.080994 45237.898438 END IONS BEGIN IONS TITLE=CCMSLIB00010126711 PEPMASS=127.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Imidazole-4-acetic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cnc[nH]1 INCHI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) INCHIAUX=PRJKNHOMHKJCEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126711 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126711 SCANS=24275 50.479 121129.0 54.034801 108390.0 54.056599 106082.0 68.476501 114026.0 69.3685 102785.0 75.759804 111661.0 81.045197 57336500.0 99.055496 1190710.0 118.474998 116056.0 118.684998 158979.0 127.050003 10091500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126712 PEPMASS=171.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Imidazole-4-acetic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cnc[nH]1 INCHI=InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9) INCHIAUX=PRJKNHOMHKJCEJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126712 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126712 SCANS=24276 55.054798 2494.830078 55.4557 1960.939941 56.4548 1997.890015 62.085499 1935.380005 62.982399 93444.796875 63.819 2060.22998 72.044998 105041.0 73.628304 2374.620117 83.085999 26470.400391 89.071404 168953.0 104.035004 11882.599609 111.670998 2188.860107 122.091003 2226.75 127.024002 15121.299805 136.024002 2196.48999 158.009003 2723.689941 171.014008 374982.0 171.098999 3259.300049 171.149002 229312.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126713 PEPMASS=159.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=allantoin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NC1N=C(O)N=C1O INCHI=InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126713 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126713 SCANS=24277 61.040298 884199.0 63.307701 12493.900391 66.754204 16268.200195 73.040199 305853.0 74.292503 13377.599609 82.412903 14858.099609 88.051003 85711.296875 99.019203 470381.0 100.916 13344.799805 101.429001 13509.200195 104.128998 12879.400391 116.045998 290163.0 118.667999 19561.300781 130.966995 24208.5 148.977005 32394.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126714 PEPMASS=176.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cis-4-Hydroxy-D-proline CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126714 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126714 SCANS=24278 50.476898 2627.659912 56.798901 1992.099976 60.991199 2137.189941 62.9786 4046.689941 62.9823 109030.0 68.352798 2239.860107 73.967499 2144.98999 92.397102 2300.560059 93.5336 1952.880005 100.612 1955.609985 104.306 2378.100098 116.991997 8861.910156 129.104996 3274.23999 176.029007 617949.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126715 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cis-4-Hydroxy-D-proline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126715 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126715 SCANS=24279 58.065899 154969.0 66.754402 29628.900391 68.050102 2586770.0 73.963699 31878.699219 84.708199 24799.5 86.060501 15006800.0 86.268799 26799.300781 89.491798 25389.0 92.394798 30980.800781 94.170799 30422.599609 118.675003 46776.398438 132.065002 2295190.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126716 PEPMASS=154.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cis-4-Hydroxy-D-proline CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m1/s1 INCHIAUX=PMMYEEVYMWASQN-QWWZWVQMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126716 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126716 SCANS=24280 57.365299 1945.119995 58.423801 1855.719971 69.477898 1894.5 104.303001 1747.949951 137.108994 2024.069946 139.408005 2043.52002 154.046997 120604.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126717 PEPMASS=176.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Hydroxyproline CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126717 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126717 SCANS=24281 64.486 2275.23999 82.414001 2800.820068 104.304001 2063.25 129.104996 2707.419922 159.651001 2159.600098 176.029007 390750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126718 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Hydroxyproline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1C[C@@H](O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126718 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126718 SCANS=24282 55.229 28322.0 58.065899 63469.898438 63.4692 29846.300781 68.050201 3625170.0 82.418999 33460.398438 82.425797 33453.5 86.0606 11268800.0 92.403503 43065.800781 114.055 244636.0 126.703003 35072.0 132.065994 3640530.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126719 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-4-hydroxy-proline CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CC(O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 INCHIAUX=PMMYEEVYMWASQN-BKLSDQPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126719 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126719 SCANS=24283 51.9622 31565.400391 58.0658 125639.0 59.0126 32443.599609 68.050201 3875530.0 73.857101 29884.599609 73.8871 30861.300781 73.967903 38284.300781 82.415703 50848.300781 84.811897 37013.5 86.0606 11582500.0 92.396797 33946.0 97.142998 32186.5 114.055 271744.0 132.065994 4062270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126720 PEPMASS=176.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-4-hydroxy-proline CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CC(O)CN1 INCHI=InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1 INCHIAUX=PMMYEEVYMWASQN-BKLSDQPFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126720 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126720 SCANS=24284 54.096699 2106.379883 79.133499 2087.879883 81.156898 2072.429932 82.291496 2103.689941 95.249001 1911.300049 104.309998 2078.149902 105.730003 2142.72998 118.686996 1887.859985 176.029007 360399.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126721 PEPMASS=184.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:39547 CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)C[C@H](O)CC(=O)O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126721 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126721 SCANS=24285 82.408501 39138.601562 87.093903 36226.0 125.021004 7974250.0 129.460999 38219.699219 136.229004 38827.898438 143.031006 60221.5 175.869995 40598.898438 184.093994 2051290.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126722 PEPMASS=162.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=CHEBI:39547 CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)C[C@H](O)CC(=O)O INCHI=InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1 INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126722 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126722 SCANS=24286 57.0284 535249.0 57.0341 1146000.0 59.253601 615986.0 60.081402 65086200.0 60.544701 542864.0 63.3288 572099.0 66.750603 588390.0 68.0271 534470.0 73.958 626577.0 73.962601 538471.0 75.993401 535542.0 79.300598 742468.0 82.4086 661484.0 85.0289 16543500.0 95.381897 598671.0 102.092003 20069900.0 103.039001 81932400.0 109.766998 561858.0 118.669998 551693.0 127.802002 586561.0 136.227005 667065.0 150.022995 547460.0 157.992996 725773.0 162.112 299702016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126723 PEPMASS=212.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-METHOXY-L-TYROSINE CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(C[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1 INCHIAUX=PFDUUKDQEHURQC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126723 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126723 SCANS=24287 66.767303 80421.796875 76.293602 62081.5 82.427803 74898.703125 91.054604 90341.5 93.033897 100990.0 98.407799 65885.398438 104.321999 84792.0 106.065002 146863.0 111.043999 309546.0 119.049004 318877.0 121.065002 409872.0 125.050003 121086.0 125.059998 1608530.0 130.128006 66456.898438 134.059998 799133.0 149.059998 8986740.0 151.076004 229911.0 153.054001 10674700.0 166.085999 9560630.0 177.054993 741612.0 184.195007 69843.601562 195.065002 8211400.0 212.091995 866029.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126724 PEPMASS=102.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-Aminocyclopropanecarboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1(C(=O)O)CC1 INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126724 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126724 SCANS=24288 56.050201 771873.0 56.2799 3106.76001 73.971397 4126.939941 82.689697 3208.73999 102.055 4725.97998 102.092003 5515.140137 END IONS BEGIN IONS TITLE=CCMSLIB00010126725 PEPMASS=146.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1-Aminocyclopropanecarboxylic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC1(C(=O)O)CC1 INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7) INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126725 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126725 SCANS=24289 60.063801 2048.929932 66.753502 1882.930054 88.522499 1989.160034 92.393402 2556.040039 104.302002 2544.879883 115.787003 2024.160034 118.644997 2050.449951 132.453995 2340.659912 138.899994 2109.01001 146.018997 123012.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126726 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-2-Aminoadipic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 INCHIAUX=OYIFNHCXNCRBQI-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126726 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126726 SCANS=24290 50.898998 2221.469971 55.018501 15370.900391 55.054901 2170.219971 56.050201 13353.5 64.407997 2401.050049 70.065804 28628.300781 71.049698 3491.429932 84.880798 2306.199951 87.752899 1980.439941 89.477203 2164.060059 98.060402 717158.0 99.044403 13317.200195 116.070999 279535.0 118.688004 2410.800049 120.964996 9448.299805 136.751999 2414.090088 144.065002 203153.0 156.962006 2843.129883 162.059006 4006.129883 162.076004 58653.800781 162.091003 3699.179932 162.113007 3063.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010126727 PEPMASS=204.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Mannosamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126727 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126727 SCANS=24291 60.0452 46130.199219 61.029202 35008.300781 63.853001 19449.900391 63.967098 19018.900391 73.319397 17109.0 75.140701 19005.300781 81.034103 44348.800781 84.044899 843906.0 92.3983 26974.900391 96.044899 255233.0 97.028702 99996.203125 98.060501 331976.0 99.044601 24496.0 109.028999 142300.0 111.994003 20772.699219 118.678001 24500.099609 126.055 1966940.0 127.039001 111721.0 131.867996 19161.199219 136.240997 22681.0 138.054993 4624700.0 144.065002 1195500.0 154.654999 19480.099609 168.065002 798965.0 186.076004 358877.0 204.087997 200799.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126728 PEPMASS=244.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Mannosamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126728 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126728 SCANS=24292 55.855999 20807.800781 59.315601 21408.699219 63.7463 23786.699219 66.758499 30024.800781 67.565598 26710.900391 92.4011 36298.300781 93.387001 23605.0 124.037003 201908.0 143.031006 163143.0 148.037003 36421.898438 148.753998 27198.199219 214.128998 27048.5 226.067993 1108740.0 244.078995 11447800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126729 PEPMASS=222.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-Mannosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8?/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-ZTVVOAFPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126729 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126729 SCANS=24293 54.269798 1841.550049 55.3936 2297.330078 56.2323 2689.310059 66.758301 2678.98999 69.862503 2078.370117 71.9142 2173.949951 74.883698 2215.590088 81.034302 3390.199951 84.044998 24198.300781 88.538399 2065.469971 96.0448 12924.700195 97.028702 3409.360107 98.060402 14187.099609 108.043999 3011.189941 109.028999 5252.060059 122.718002 2102.300049 126.043999 3139.530029 126.055 91473.296875 127.039001 4691.970215 129.337997 1970.459961 138.054993 249629.0 144.065994 67527.601562 144.154999 2118.280029 168.065002 48733.0 185.442001 2234.189941 186.076004 36120.699219 204.087006 14726.299805 222.115997 4797.419922 222.149002 4216.330078 222.197998 2662.76001 END IONS BEGIN IONS TITLE=CCMSLIB00010126730 PEPMASS=204.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-GalNAc CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126730 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126730 SCANS=24294 56.050201 20947.199219 56.937599 19828.900391 60.044998 736231.0 63.734299 17470.599609 63.903599 18968.199219 67.1026 23616.099609 68.050003 30176.5 72.0448 75741.5 73.314796 20267.5 80.050003 46714.398438 81.0336 28779.599609 84.0448 1529410.0 84.050499 52083.0 96.0448 588069.0 97.028603 262881.0 98.060402 610768.0 99.043503 24643.099609 100.074997 20765.699219 104.317001 29486.300781 108.043999 170139.0 109.028999 120574.0 114.054001 25446.199219 116.070999 25406.599609 122.907997 22968.599609 124.245003 20013.0 126.055 3670430.0 127.029999 20119.099609 127.039001 207884.0 138.054993 1825640.0 144.065002 2258210.0 150.054001 31990.699219 168.065002 406436.0 186.076004 679205.0 204.085999 279388.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126731 PEPMASS=244.079 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-GalNAc CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126731 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126731 SCANS=24295 60.555599 17549.699219 66.900002 16742.699219 73.878197 13818.700195 73.975098 13833.400391 74.253098 16877.599609 92.405899 18152.800781 104.317001 22811.0 128.274994 13897.099609 143.031006 18508.699219 164.294998 16322.700195 210.800003 63227.398438 226.067993 483156.0 242.578003 18942.199219 244.078995 8156340.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126732 PEPMASS=222.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=alpha-GalNAc CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8+/m1/s1 INCHIAUX=OVRNDRQMDRJTHS-CBQIKETKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126732 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126732 SCANS=24296 60.044899 96233.0 60.047798 5175.950195 68.050102 6380.459961 71.900497 4594.180176 80.050102 6309.77002 82.428299 5417.779785 84.0448 103815.0 92.413696 4751.810059 96.044502 75068.796875 97.028603 35757.101562 98.060204 52645.898438 98.066498 5716.040039 103.200996 4760.359863 108.043999 23727.800781 109.016998 5326.029785 109.028999 8015.02002 114.056 6952.759766 126.055 390600.0 127.039001 28204.699219 138.054993 246179.0 138.067001 8221.769531 144.065002 322826.0 150.054993 6024.52002 168.065002 101868.0 186.076004 286266.0 198.367996 5115.72998 204.085999 139948.0 213.927994 6251.990234 220.714996 6267.240234 222.147995 8434.490234 END IONS BEGIN IONS TITLE=CCMSLIB00010126733 PEPMASS=464.129 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126733 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126733 SCANS=24297 51.6236 2723.77002 52.132 2635.909912 54.0956 2701.719971 60.558998 2913.949951 60.985199 2642.149902 64.496399 2715.889893 79.9562 2553.800049 92.410896 4107.939941 101.733002 2799.449951 115.633003 2734.939941 118.697998 3378.610107 120.043999 35854.0 121.565002 2800.290039 126.902 2956.399902 160.279999 2612.790039 176.057007 27162.0 187.591995 3016.949951 198.039001 205625.0 199.046997 3094.0 230.085007 2723.219971 289.07901 82183.898438 295.093994 163976.0 313.105011 27463.900391 317.075012 616605.0 334.10199 12217.200195 335.085999 163974.0 366.981995 3364.429932 446.118011 59854.800781 464.128998 2150050.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126734 PEPMASS=883.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126734 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126734 SCANS=24298 62.042999 4191.509766 66.763802 4244.450195 71.7062 4419.930176 79.3582 4470.950195 82.4384 3991.870117 86.977501 4703.890137 104.320999 5483.970215 108.056 5291.640137 114.040001 4806.870117 118.697998 4777.439941 120.044998 189157.0 176.039993 7294.47998 176.057007 154054.0 269.11499 14087.200195 295.093994 3961940.0 313.104004 351914.0 319.346008 5216.209961 424.13501 31337.900391 442.145996 998860.0 449.118011 4714.399902 628.304016 4497.390137 883.288025 508938.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126735 PEPMASS=442.147 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=folic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 INCHI=InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 INCHIAUX=OVBPIULPVIDEAO-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126735 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126735 SCANS=24299 52.109901 6095.709961 62.3839 5051.02002 92.411102 7367.350098 96.339203 6676.120117 108.347 6683.47998 115.410004 5840.629883 118.695 7084.97998 120.044998 230405.0 131.380997 5935.330078 136.261002 10116.599609 176.056 204018.0 211.932007 6747.589844 267.062012 7323.700195 295.092987 1676810.0 305.097992 9092.830078 313.104004 159867.0 442.144012 40788.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126736 PEPMASS=182.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-tyrosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126736 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126736 SCANS=24300 55.456402 5518.310059 62.047901 4848.5 74.968002 4776.290039 75.167801 4996.149902 77.574303 4923.470215 84.279099 5212.0 91.054703 83079.296875 95.0495 30466.900391 100.112 5935.220215 111.092003 7418.540039 119.049004 348898.0 121.065002 11428.099609 123.043999 620311.0 136.076004 1699640.0 136.261993 5565.189941 137.059006 5169.649902 137.106995 9991.950195 147.044006 335612.0 164.074005 5807.569824 165.054001 780540.0 165.139008 19923.800781 182.080994 74488.0 182.100006 9654.629883 182.164993 11236.5 182.190002 80541.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126737 PEPMASS=226.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-tyrosine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126737 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126737 SCANS=24301 70.087303 2147.610107 104.330002 2824.51001 118.696999 2106.879883 188.371002 2193.26001 199.485001 2284.389893 226.044998 399686.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126738 PEPMASS=324.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126738 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126738 SCANS=24302 62.879902 1983.939941 63.1049 2143.909912 69.9571 2171.23999 82.43 2646.949951 129.442001 2207.209961 136.263 2605.620117 146.843994 2652.090088 158.029007 2629.050049 324.286987 758719.0 324.322998 34191.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126739 PEPMASS=302.305 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126739 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126739 SCANS=24303 51.683102 1030820.0 55.054901 6434040.0 57.070599 2774920.0 60.045101 120303000.0 61.691101 1074880.0 67.054703 8114110.0 69.070503 6238670.0 70.065498 1118470.0 71.085999 1957480.0 74.505699 1438290.0 81.070396 17169000.0 83.085899 8499210.0 92.411903 1181640.0 95.085899 18844600.0 97.101303 6965920.0 109.100998 12266500.0 111.116997 2680660.0 123.116997 4659720.0 152.505997 1372650.0 178.014008 1144490.0 178.362 1121390.0 211.537003 2041000.0 240.268005 7148310.0 254.283997 16081800.0 266.28299 18684800.0 284.294006 184663008.0 289.303009 1172610.0 302.304993 125519000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126740 PEPMASS=284.295 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphinganine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO INCHI=InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 INCHIAUX=OTKJDMGTUTTYMP-ZWKOTPCHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126740 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126740 SCANS=24304 55.055 1158160.0 56.050301 389191.0 57.070599 930970.0 58.065701 68478.398438 60.045101 12461000.0 63.6558 53019.898438 67.051003 107322.0 67.054901 2911430.0 68.045197 56318.0 69.070602 2188810.0 69.0746 71833.703125 70.065804 738042.0 71.049797 506253.0 73.982399 59738.101562 74.061096 69132.398438 77.516701 55512.5 79.055 110792.0 81.070503 3778500.0 83.086098 2173050.0 85.1017 334170.0 92.412201 75740.0 95.085999 4771660.0 97.101601 1718610.0 109.100998 2510070.0 111.116997 592820.0 117.328003 57556.101562 121.170998 57716.300781 123.116997 616297.0 136.266006 58783.199219 137.132004 128737.0 140.987 58246.101562 144.906998 60774.601562 200.313995 66774.398438 211.341003 75077.5 240.268005 404661.0 249.257996 70411.898438 254.283997 6403880.0 266.283997 2770940.0 267.268005 232157.0 284.294006 65793300.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126741 PEPMASS=176.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Norspermidine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCNCCCN INCHI=InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2 INCHIAUX=OTBHHUPVCYLGQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126741 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126741 SCANS=24305 58.000198 191739.0 59.6427 205975.0 66.762398 215193.0 95.365501 211908.0 100.093002 387973.0 103.494003 201493.0 104.311996 203815.0 111.081001 2930540.0 114.072998 1973950.0 129.104996 151634000.0 140.078995 5780380.0 154.666 183444.0 158.089996 1727000.0 176.113007 6890000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126742 PEPMASS=134.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccnc(O)[nH]1 INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126742 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126742 SCANS=24306 52.8964 17260.5 61.783501 12927.900391 73.404701 15136.700195 83.280899 16816.199219 88.4245 16441.5 92.390701 18044.599609 99.445099 15900.700195 104.302002 20184.5 134.031998 304172.0 135.317001 17094.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010126743 PEPMASS=94.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytosine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccnc(O)[nH]1 INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126743 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126743 SCANS=24307 52.018799 200618.0 67.029701 1048140.0 94.040398 453356.0 94.065399 13004.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010126744 PEPMASS=223.094 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccnc(O)[nH]1 INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126744 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126744 SCANS=24308 61.875801 184632.0 73.376297 199491.0 73.9636 222275.0 78.950203 192927.0 82.410202 206596.0 92.390701 206597.0 112.051003 21296300.0 114.171997 186979.0 118.670998 258807.0 136.229996 221605.0 175.195999 202945.0 193.841003 191647.0 207.638 178299.0 221.376999 216648.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126745 PEPMASS=112.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cytosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccnc(O)[nH]1 INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126745 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126745 SCANS=24309 52.018902 2307580.0 66.752502 1211480.0 67.0299 4822260.0 68.013702 5264920.0 68.370499 1251120.0 69.045303 83355696.0 71.024399 2165890.0 82.411301 1343450.0 84.802803 1174190.0 86.392197 1194590.0 94.040398 28607600.0 95.024399 219368000.0 111.742996 1518370.0 112.051003 1429229952.0 112.360001 1635510.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126746 PEPMASS=274.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126746 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126746 SCANS=24310 66.757797 2649.929932 70.379997 1977.51001 73.697197 2080.949951 73.968498 2643.01001 82.2146 2450.610107 92.396896 2214.719971 102.120003 2214.780029 104.311996 2349.550049 111.672997 2163.280029 136.061996 2982.159912 139.035995 9507.900391 158.042999 29909.800781 161.337006 2525.399902 168.389999 2199.080078 202.526001 2170.929932 235.987 2443.120117 246.005005 3793.610107 274.002014 24676.099609 274.091003 534389.0 274.27301 2775.850098 END IONS BEGIN IONS TITLE=CCMSLIB00010126747 PEPMASS=252.109 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxyadenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126747 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126747 SCANS=24311 51.561501 845648.0 57.034199 896704.0 64.012802 912599.0 69.034103 2052520.0 71.049797 5955880.0 73.028999 8407590.0 73.9804 965782.0 81.033798 1548360.0 82.427498 1093910.0 88.523697 924679.0 93.563797 809760.0 99.044403 17986900.0 105.477997 949617.0 117.055 56688000.0 118.697998 1347680.0 126.792999 891451.0 136.061996 468230016.0 252.108002 73715000.0 252.132996 1526730.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126748 PEPMASS=268.104 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126748 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126748 SCANS=24312 55.0186 2055480.0 55.1744 1035860.0 57.034199 4805530.0 64.043701 1031400.0 69.034203 1402300.0 73.028999 2499370.0 74.404701 968419.0 85.0289 5108920.0 90.589104 1038740.0 97.028801 1222450.0 100.940002 1028380.0 115.039001 5728250.0 118.683998 1162600.0 133.050003 7450080.0 136.061996 580876032.0 136.244995 1350960.0 181.397995 1205410.0 185.449005 1309820.0 209.651001 1814630.0 209.669006 1322410.0 268.104004 218448000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126749 PEPMASS=146.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=acetylcholine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(=O)OCC[N+](C)(C)C INCHI=InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126749 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126749 SCANS=24313 50.951302 1182830.0 60.081402 42432200.0 60.084702 1881430.0 69.264397 1109250.0 83.461403 1110520.0 87.044502 698044992.0 98.153503 1101540.0 104.307999 1900740.0 130.425003 1265360.0 146.117004 62024700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126750 PEPMASS=104.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=choline CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCO INCHI=InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1 INCHIAUX=OEYIOHPDSNJKLS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126750 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126750 SCANS=24314 58.065701 43178700.0 59.073601 9881870.0 60.081402 473113984.0 86.096901 2302370.0 88.627998 1269910.0 104.107002 1386109952.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126751 PEPMASS=175.119 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-arginine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126751 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126751 SCANS=24315 60.056301 8278050.0 70.065697 10811600.0 72.081299 712822.0 85.0355 59479.398438 97.075996 70794.203125 112.086998 1036820.0 113.070999 69448.398438 114.102997 138607.0 115.085999 113251.0 116.070999 7785220.0 119.93 56581.898438 130.087006 142029.0 130.097 3034370.0 135.832001 64326.101562 157.108002 480358.0 158.091995 2587460.0 175.119003 10089000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126752 PEPMASS=197.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-arginine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126752 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126752 SCANS=24316 55.948502 2006.880005 65.011803 2779.909912 73.9655 2297.76001 77.717102 2018.319946 82.0383 13784.700195 82.411102 2623.949951 116.593002 2376.659912 120.042 2588.52002 137.056 3522.669922 137.059006 3051.76001 137.067993 159465.0 138.052002 191878.0 150.968994 4172.990234 155.973999 13403.099609 162.063004 60613.601562 162.809998 2245.280029 163.048004 3608.530029 173.985001 10344.599609 179.089996 376694.0 180.074005 129756.0 180.091995 2347.159912 196.917999 2910.860107 197.100998 101898.0 197.128998 4364.600098 END IONS BEGIN IONS TITLE=CCMSLIB00010126753 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126753 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126753 SCANS=24317 56.050201 3656.919922 60.203999 2031.209961 63.400799 1998.47998 66.759003 2275.969971 73.974503 1923.439941 74.607498 2042.140015 84.044998 397743.0 86.006401 14474.200195 96.576698 2458.139893 100.155998 1922.699951 102.056 2100.949951 104.308998 2858.310059 130.031998 3663.810059 130.050003 53500.199219 130.106003 2664.97998 130.158997 2667.97998 END IONS BEGIN IONS TITLE=CCMSLIB00010126754 PEPMASS=174.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Pyroglutamic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=ODHCTXKNWHHXJC-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126754 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126754 SCANS=24318 58.487999 1909.069946 67.359802 1988.02002 72.938301 2340.070068 90.5298 1891.339966 91.264702 1919.72998 96.703499 2219.27002 104.305 2674.719971 132.080002 2453.800049 132.959 4003.48999 150.968994 8841.030273 174.014008 98339.398438 174.128006 30287.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126755 PEPMASS=130.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126755 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126755 SCANS=24319 55.723999 2171.169922 56.050098 7757.850098 69.294701 1940.040039 84.044899 380839.0 86.006401 8671.349609 88.075897 2238.379883 107.819 1929.76001 130.050003 46892.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126756 PEPMASS=433.874 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,5-Diiodo-L-tyrosine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O INCHI=InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1 INCHIAUX=NYPYHUZRZVSYKL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126756 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126756 SCANS=24320 60.105801 146727.0 60.2798 151044.0 60.554401 179054.0 66.746002 149881.0 66.759399 145864.0 73.974098 184011.0 75.383797 146818.0 78.743896 151481.0 92.4039 212346.0 107.049004 265043.0 133.052002 532535.0 134.059998 1280880.0 136.244995 235032.0 208.723007 809481.0 208.742996 183133.0 219.936996 1541430.0 233.953003 1556090.0 243.936996 976587.0 243.960999 180569.0 249.436996 170471.0 259.954987 838296.0 260.963989 9815800.0 261.946991 700193.0 271.933014 1177340.0 288.936005 312082.0 289.942993 10300500.0 370.84201 1298250.0 374.835999 3144080.0 387.868011 42984400.0 398.835999 327367.0 416.846008 14472200.0 418.95401 206266.0 433.872986 37258400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126757 PEPMASS=174.014 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Pyroglutamic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H]1CCC(O)=N1 INCHI=InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1 INCHIAUX=ODHCTXKNWHHXJC-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126757 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126757 SCANS=24321 73.963402 2465.840088 92.387703 3056.639893 104.871002 1994.0 114.903999 1910.209961 132.080994 2112.070068 132.957993 7871.290039 140.251999 2319.860107 142.953995 2095.429932 150.968994 9724.389648 151.197998 2201.47998 174.014008 90318.0 174.128006 19739.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126758 PEPMASS=567.191 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126758 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126758 SCANS=24322 63.017899 18612.400391 66.741699 25427.099609 79.7733 17892.699219 92.373398 17119.099609 104.281998 22271.300781 109.487999 21987.5 152.057007 3145510.0 195.772003 20192.599609 271.188995 18762.199219 284.098999 1424850.0 415.252014 20985.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126759 PEPMASS=284.099 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126759 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126759 SCANS=24323 73.951599 157078.0 92.377403 213022.0 111.855003 147815.0 133.050003 163879.0 135.029999 192492.0 152.057007 51560300.0 153.039993 209566.0 165.358994 139274.0 284.098999 924220.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126760 PEPMASS=306.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=guanosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126760 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126760 SCANS=24324 50.735298 3045.600098 51.480999 3286.98999 82.407402 2910.409912 95.729897 3126.100098 140.654999 3403.439941 174.039001 1577370.0 185.401993 3801.77002 210.957001 5395.72998 306.079987 1048640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126761 PEPMASS=112.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=histamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1cnc[nH]1 INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126761 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126761 SCANS=24325 64.870201 105836.0 68.050201 3502060.0 82.412399 157739.0 83.056297 120902.0 83.060898 7758190.0 95.060898 85164704.0 104.306999 124157.0 112.086998 19016600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126762 PEPMASS=134.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=histamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1cnc[nH]1 INCHI=InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8) INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126762 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126762 SCANS=24326 53.357101 4501.97998 66.755898 4060.290039 67.7341 4217.569824 73.4963 4553.720215 92.394096 6421.529785 104.304001 5099.759766 118.672997 5520.319824 134.069 63326.601562 134.095993 5299.669922 END IONS BEGIN IONS TITLE=CCMSLIB00010126763 PEPMASS=339.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AICA ribonucleotide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N INCHI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NOTGFIUVDGNKRI-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126763 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126763 SCANS=24327 69.033997 7084.5 85.1511 5444.47998 92.391502 7547.870117 96.540497 5387.439941 97.028801 415510.0 110.035004 443741.0 119.932999 5206.620117 127.060997 778956.0 128.046005 495441.0 152.046005 19592.300781 164.044998 7334.72998 169.072006 20815.900391 170.054993 5901.830078 185.421997 6328.430176 188.044998 8955.450195 205.072006 19729.099609 206.056 280887.0 206.078003 11848.400391 224.065994 77608.101562 278.053009 6224.0 303.046997 12298.200195 304.03299 31904.900391 322.041992 48297.898438 339.070007 174502.0 340.053009 144512.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126764 PEPMASS=361.052 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AICA ribonucleotide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N INCHI=InChI=1S/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1 INCHIAUX=NOTGFIUVDGNKRI-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126764 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126764 SCANS=24328 57.923801 2458.419922 66.872101 2103.669922 73.963997 2497.5 82.411499 2998.560059 92.394402 3378.280029 117.346001 2128.01001 119.011002 65730.101562 120.966003 93435.703125 120.975998 3374.540039 136.233994 2353.949951 141.264999 2595.879883 149.042999 50814.898438 191.052994 5203.290039 234.996994 104959.0 235.022995 5115.97998 315.261993 2490.949951 318.041992 3030.889893 361.052002 151381.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126765 PEPMASS=306.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3' cyclic CMP CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn(C2O[C@H](CO)[C@H]3OP(=O)(O)O[C@@H]23)c(O)n1 INCHI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 INCHIAUX=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126765 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126765 SCANS=24329 56.193901 4284.330078 59.081001 3493.860107 64.625 4022.639893 69.034302 6323.209961 82.414597 4969.069824 91.678497 4973.97998 95.0243 8532.349609 98.984596 27834.599609 101.749001 4273.870117 109.064003 4245.970215 109.125999 4290.870117 112.051003 2684990.0 135.054001 5686.02002 148.337006 4193.259766 156.468002 4335.180176 162.065994 8303.929688 178.061005 183916.0 192.813995 4806.680176 208.072006 6746.100098 279.480011 4300.740234 293.856995 4432.27002 306.048004 552945.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126766 PEPMASS=328.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3' cyclic CMP CollisionEnergy:102040" [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn(C2O[C@H](CO)[C@H]3OP(=O)(O)O[C@@H]23)c(O)n1 INCHI=InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1 INCHIAUX=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126766 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126766 SCANS=24330 66.518097 2383.169922 73.959602 2468.0 76.536102 2689.469971 78.175598 2378.439941 82.406998 2356.22998 92.3881 2599.679932 100.226997 3014.889893 104.299004 3189.060059 120.966003 4922.339844 126.771004 2328.149902 134.031998 217078.0 136.220993 3337.199951 136.231995 2678.379883 178.061005 3222.439941 200.042007 9750.650391 216.987 416837.0 230.052002 16050.200195 234.996994 29473.400391 258.013 9537.719727 270.36499 2341.679932 328.028992 372755.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126767 PEPMASS=169.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126767 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126767 SCANS=24331 50.5093 140102.0 51.6492 115926.0 54.023899 128892.0 54.566799 121247.0 84.271103 131183.0 90.561699 148816.0 92.395401 183030.0 104.303001 189326.0 118.677002 131557.0 124.075996 1192140.0 134.059998 17866300.0 136.231995 184173.0 151.085999 289094.0 152.070999 111056000.0 169.097 7288740.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126768 PEPMASS=151.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CN)c1O INCHI=InChI=1S/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3 INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126768 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126768 SCANS=24332 59.571602 2775.560059 79.054802 2933.73999 80.050201 5740.049805 82.065399 5531.839844 82.414299 4025.409912 82.954498 2790.76001 96.0812 16812.300781 106.065002 352391.0 112.071999 3083.0 122.059998 24192.199219 123.092003 13654.700195 124.075996 68452.296875 134.059998 65404.898438 138.054993 3082.689941 150.054993 4716.5 151.087006 2188680.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126769 PEPMASS=330.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dCMP CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 INCHI=InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1 INCHIAUX=NCMVOABPESMRCP-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126769 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126769 SCANS=24333 50.278099 1931.140015 58.291698 1860.5 60.131199 2033.02002 66.740303 2015.920044 81.034103 111814.0 82.952301 2223.040039 94.561096 2069.629883 97.060303 2206.810059 97.5802 2173.370117 100.754997 2160.620117 104.470001 2188.320068 121.026001 2620.389893 134.033005 246716.0 134.128998 2334.620117 181.240997 2648.26001 185.391006 2297.290039 200.992004 56297.398438 219.003998 18881.099609 330.04599 134463.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126770 PEPMASS=283.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Robison ester CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126770 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126770 SCANS=24334 67.888702 2278.580078 81.6493 2078.379883 82.415901 3015.439941 92.398201 2810.52002 104.991997 9789.200195 120.966003 31750.099609 125.632004 2248.620117 162.975998 3029.5 167.031998 8789.44043 185.042007 9396.05957 203.052002 11473.799805 222.998001 12169.700195 246.996994 52960.0 265.009003 56155.101562 283.019012 462285.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126771 PEPMASS=283.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Robison ester CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=NBSCHQHZLSJFNQ-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126771 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126771 SCANS=24335 60.551701 2025.560059 61.574299 2195.810059 62.285801 2169.889893 66.445999 2276.699951 74.493401 2242.159912 87.002296 2062.449951 89.060097 3277.810059 90.048302 2380.01001 90.861702 2142.27002 104.991997 15238.200195 120.966003 44183.699219 149.020004 3230.320068 162.975998 4157.470215 165.487 2209.280029 167.031006 3215.429932 185.041 2858.01001 203.052002 11789.299805 220.688004 2193.77002 222.998001 12676.5 246.998001 44898.101562 252.102997 2508.350098 265.007996 54229.601562 283.018005 436357.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126772 PEPMASS=263.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=ANSERINE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1C[C@H](N=C(O)CCN)C(=O)O INCHI=InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126772 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126772 SCANS=24336 61.862301 3475.040039 62.077 3662.820068 66.758003 4042.26001 74.546402 3920.580078 103.625 3618.550049 104.311996 4996.589844 104.992996 4981.839844 105.042999 6607.620117 111.053001 4357.22998 112.037003 4433.040039 146.069 8593.299805 168.050003 5150.680176 175.046997 13707.799805 191.089996 4599.240234 192.074005 27768.699219 219.121002 17744.800781 246.085007 47991.101562 263.110992 2075400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126773 PEPMASS=211.142 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trimethyllysine CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 INCHIAUX=MXNRLFUSFKVQSK-QMMMGPOBSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126773 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126773 SCANS=24337 86.882401 3300.090088 98.984398 6328.529785 99.7379 3340.889893 101.026001 3247.560059 108.359001 3924.719971 118.943001 4783.72998 136.25 4065.77002 145.966995 19789.699219 152.067993 692676.0 163.975998 19395.300781 174.690994 3414.77002 187.977005 18157.0 205.988007 76406.203125 211.143005 25865.900391 211.199005 7913.609863 END IONS BEGIN IONS TITLE=CCMSLIB00010126774 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trimethyllysine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 INCHIAUX=MXNRLFUSFKVQSK-QMMMGPOBSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126774 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126774 SCANS=24338 60.081402 43448100.0 69.418999 376217.0 73.964203 344233.0 84.081299 80412200.0 86.096802 592531.0 92.3918 495253.0 101.990997 312978.0 118.674004 355248.0 130.085999 91302896.0 144.138 3363050.0 189.160004 64423600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126775 PEPMASS=606.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=GDP-D-mannose CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 INCHI=InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 INCHIAUX=MVMSCBBUIHUTGJ-GDJBGNAASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126775 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126775 SCANS=24339 50.333698 2747.360107 97.028801 29154.5 104.824997 2988.780029 108.934998 2942.639893 131.820007 2913.51001 134.466995 2961.949951 152.057007 912396.0 153.041 5151.919922 173.082001 3195.75 173.610001 3066.01001 206.423004 2974.469971 220.238998 3003.679932 248.078003 3997.01001 249.537994 3420.399902 361.190002 3279.22998 444.031006 518235.0 606.083008 86948.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126776 PEPMASS=527.158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RAFFINOSE CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126776 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126776 SCANS=24340 53.843102 2701.620117 60.325802 2743.0 73.450104 3678.080078 73.966499 3512.540039 93.5755 2641.550049 133.546005 2878.179932 185.041 12198.400391 203.052002 42970.601562 305.082001 5404.799805 347.092987 5056.060059 365.105011 759001.0 527.156982 1919210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126777 PEPMASS=522.203 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=RAFFINOSE CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 INCHIAUX=MUPFEKGTMRGPLJ-ZQSKZDJDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126777 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126777 SCANS=24341 50.072701 2730.050049 85.028702 6346.709961 104.318001 3356.149902 127.039001 10422.099609 145.050003 12317.099609 163.059998 17613.900391 216.679993 2775.72998 325.112 17227.400391 332.704987 3269.780029 343.125 3565.090088 349.453003 2708.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010126778 PEPMASS=242.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glucosamine 6-sulfate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126778 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126778 SCANS=24342 51.176701 4635.47998 52.925201 4787.509766 56.050201 71532.203125 58.029301 7261.529785 60.045101 331637.0 61.028999 7263.649902 68.050201 48249.800781 69.033997 8743.44043 70.065903 41641.5 72.044998 926026.0 73.0289 10758.0 75.662201 4943.959961 80.049896 23141.300781 80.210602 6041.470215 81.033699 12570.299805 83.450798 4969.819824 84.044899 493343.0 85.0289 100307.0 86.0606 11758.299805 92.368599 5868.370117 96.044701 45569.800781 97.028702 54989.800781 98.060402 113843.0 99.044197 8314.769531 100.695 5263.149902 102.055 21534.099609 108.043999 35349.601562 109.028999 9999.230469 114.055 20868.900391 114.220001 5999.290039 115.039001 6712.529785 116.07 6493.569824 126.055 130398.0 127.039001 31067.599609 140.001007 8538.959961 144.065002 206535.0 145.496002 6084.629883 162.076004 521751.0 163.742004 5091.220215 166.016998 74810.101562 170.011993 11403.900391 182.011993 9346.349609 206.011993 32516.300781 210.651993 8997.759766 224.022003 89619.101562 242.031998 1174430.0 242.283997 55509.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126779 PEPMASS=242.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glucosamine 6-sulfate CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126779 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126779 SCANS=24343 50.990002 8379.320312 56.050098 91761.5 58.0294 9610.549805 58.551601 6952.290039 60.044998 368391.0 62.489399 6285.009766 68.050003 55078.398438 69.033798 13557.700195 70.065598 36641.5 72.044899 1100930.0 80.050003 12513.5 81.0336 11521.099609 84.0448 541399.0 85.0289 124926.0 86.060303 11607.400391 92.389702 9168.299805 96.044701 38231.800781 97.028603 63558.199219 98.060204 97618.0 99.044296 14395.200195 102.055 31277.400391 108.044998 29906.599609 109.028999 11868.099609 111.439003 8071.569824 114.055 18528.0 115.039001 8619.019531 118.669998 8720.990234 126.055 150316.0 127.039001 38966.300781 140.001007 13110.099609 142.207001 7764.609863 144.065002 223841.0 162.076004 432609.0 166.016998 79139.296875 170.011993 17463.599609 182.011002 16643.699219 206.011993 15538.700195 224.022003 112982.0 242.031998 1330310.0 242.253006 8038.580078 242.283997 71987.796875 END IONS BEGIN IONS TITLE=CCMSLIB00010126780 PEPMASS=260.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glucosamine 6-sulfate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126780 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126780 SCANS=24344 56.050201 5690.580078 60.045101 47176.101562 65.469902 2416.449951 68.050102 5097.669922 69.034203 3270.889893 70.065697 12994.799805 72.044998 92187.0 79.1595 3502.639893 80.050003 5140.390137 80.055298 2606.919922 81.033798 5285.529785 82.4114 3040.709961 84.044899 111689.0 85.028999 23433.0 87.991898 2190.600098 96.044601 14639.299805 96.9963 2944.469971 97.028603 11221.799805 98.060303 38281.800781 108.043999 15952.700195 108.263 2586.350098 114.055 5559.149902 116.07 2715.350098 125.643997 3060.919922 126.055 36335.898438 127.039001 5095.959961 144.065002 37939.699219 147.695999 2554.050049 154.292999 2848.209961 162.076004 224956.0 166.016006 3381.030029 179.253006 2596.600098 206.011002 3906.149902 224.022003 19145.5 226.175003 2702.429932 242.031998 324473.0 260.041992 26401.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126781 PEPMASS=260.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glucosamine 6-sulfate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1 INCHIAUX=MTDHILKWIRSIHB-QZABAPFNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126781 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126781 SCANS=24345 56.050098 5820.27002 60.044998 47500.199219 61.555302 2392.659912 68.050201 4753.149902 69.033997 3940.310059 70.065903 4973.669922 72.044998 125710.0 72.049301 5119.029785 73.029404 2292.909912 73.962502 2912.830078 82.408798 2461.26001 84.0448 73313.101562 85.028801 16482.900391 96.044601 5091.680176 97.028702 5908.759766 98.060204 23824.199219 104.300003 2940.22998 108.044998 4688.200195 114.055 2325.530029 115.040001 3039.330078 118.670998 3600.429932 126.055 24068.400391 144.065002 39776.5 162.076004 131135.0 166.016998 4162.490234 170.009995 2872.050049 206.011993 3662.889893 224.020996 20027.0 242.031998 376087.0 260.042999 22382.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126782 PEPMASS=180.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Glucosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126782 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126782 SCANS=24346 53.5415 1956.73999 56.050301 2867.22998 57.034199 2489.27002 58.0294 2953.97998 59.972198 2091.949951 60.045101 52663.699219 60.081501 27805.400391 61.028999 8850.259766 61.781898 1998.119995 68.050102 4628.180176 69.034103 13302.200195 70.065804 13903.299805 72.044998 90607.898438 77.610802 2071.669922 78.9851 2782.560059 80.050003 4843.580078 81.033997 4119.560059 84.044998 203280.0 85.028999 39513.199219 92.394203 3321.679932 96.0448 22559.900391 96.995697 44778.101562 97.028702 14016.5 98.060402 52799.800781 99.044998 2706.070068 102.055 2488.560059 103.039001 4401.52002 108.044998 4860.779785 109.028999 3144.47998 114.055 33273.398438 118.678001 3154.649902 126.055 51073.699219 127.039001 9901.419922 136.238998 3116.790039 144.065002 44026.300781 150.319 2154.100098 162.076004 118135.0 162.093994 17663.0 180.104996 342902.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126783 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Glucosamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-IVMDWMLBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126783 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126783 SCANS=24347 56.050201 149112.0 57.034302 38546.898438 58.0294 17905.699219 60.045101 805962.0 61.029099 40825.300781 61.6959 8600.570312 68.050102 70243.703125 69.034103 145491.0 70.065804 98397.203125 71.049698 11560.400391 72.044998 1875220.0 73.028999 15033.400391 80.050102 37639.898438 81.033997 22726.5 82.413803 14695.700195 82.418999 9384.019531 84.044899 1033580.0 85.0289 545944.0 86.060501 92411.203125 90.055496 52831.800781 92.395599 13139.200195 96.0448 117078.0 96.981201 10029.799805 97.028702 109715.0 98.060402 227274.0 99.044296 15131.900391 102.055 68217.101562 108.044998 20499.400391 109.028 15064.900391 114.055 139532.0 115.039001 48394.601562 120.964996 9576.839844 126.055 272338.0 127.039001 119675.0 132.065002 11755.799805 144.065002 422682.0 145.048996 36074.601562 162.076004 1228320.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126784 PEPMASS=180.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Galactosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126784 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126784 SCANS=24348 60.081402 24502.300781 66.749001 2225.050049 72.044998 37718.800781 74.295799 2154.98999 78.985001 4554.27002 82.406403 2179.679932 84.044601 3420.310059 92.387802 2481.800049 96.044701 15256.700195 96.995499 35222.101562 98.060204 4783.100098 126.055 8947.950195 136.804001 2111.320068 144.065002 4370.939941 144.830994 2283.659912 162.076004 18171.400391 162.093994 13004.200195 180.104996 222211.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126785 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Galactosamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-GASJEMHNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126785 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126785 SCANS=24349 56.050201 22286.5 58.0294 4470.390137 60.044998 82484.796875 63.764999 4516.709961 66.397301 4390.569824 68.049896 18641.0 69.034103 45540.898438 70.065697 35939.398438 72.044998 1690790.0 80.049896 42334.5 81.033897 11188.900391 84.044899 131948.0 85.028801 79002.296875 86.060501 7342.299805 92.398201 5864.959961 95.6894 5039.370117 96.0448 303925.0 97.028801 42066.101562 98.060402 121144.0 102.055 19937.0 104.305 5711.740234 108.044998 22876.5 114.055 21625.400391 120.964996 16787.199219 126.044998 8622.240234 126.055 171070.0 127.039001 32690.699219 138.992004 11220.200195 144.065002 138853.0 148.649002 4450.089844 162.076004 316982.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126786 PEPMASS=162.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Mannosamine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-CBPJZXOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126786 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126786 SCANS=24350 51.708199 7790.0 55.563202 7500.439941 56.049999 56337.601562 57.034302 16874.099609 58.029499 15457.700195 59.074699 7592.580078 60.045101 537928.0 61.029099 41611.5 68.050003 70846.101562 69.034203 93290.398438 70.029602 7498.0 70.065804 93658.296875 72.044998 1126610.0 73.029099 12343.400391 80.050102 13485.700195 81.033997 16746.0 84.044899 942215.0 85.023201 17209.300781 85.0289 362247.0 86.0606 45278.398438 90.055397 27708.699219 96.044701 133093.0 97.0289 188156.0 98.060402 252165.0 98.542099 8777.459961 99.044601 15698.599609 101.024002 11467.099609 102.055 65419.101562 108.044998 17968.5 109.028999 16219.400391 114.055 139102.0 115.039001 53715.300781 118.68 13020.400391 120.964996 13082.099609 126.055 249154.0 127.039001 104909.0 132.065994 14073.5 136.235992 7737.169922 143.173004 7676.859863 144.065002 465046.0 145.050003 16526.599609 162.076004 2141470.0 162.110992 48857.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126787 PEPMASS=136.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Amino-4-hydroxybenzoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=MRBKRZAPGUCWOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126787 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126787 SCANS=24351 53.0392 10527.0 56.050201 2234.100098 57.163502 3083.330078 63.0233 3503.72998 65.039101 21364.800781 68.050003 12052.5 68.997498 2144.830078 70.029198 15838.5 71.013298 14458.200195 73.975502 2498.110107 80.049896 196611.0 81.033897 13744.5 90.034203 43538.398438 92.049896 19170.0 92.403397 2356.080078 95.012901 4775.950195 106.028999 4191.459961 108.044998 264609.0 112.039001 2822.719971 118.028999 31384.300781 124.039001 18905.199219 126.055 79201.203125 130.716995 2450.540039 130.751999 2176.810059 136.022003 43211.5 136.039001 388943.0 136.061005 97016.5 136.074997 10451.200195 136.112 31742.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126788 PEPMASS=180.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Mannosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3+,4-,5-,6?/m1/s1 INCHIAUX=MSWZFWKMSRAUBD-CBPJZXOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126788 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126788 SCANS=24352 56.050201 6397.549805 60.041599 4488.140137 60.045101 113654.0 60.081501 26470.400391 61.028999 6651.169922 68.050003 6760.390137 69.030403 3150.149902 69.034103 27387.5 70.065697 23753.599609 72.044899 181589.0 73.029099 4099.529785 80.050003 7358.609863 81.033699 3771.439941 82.417702 3918.669922 84.0448 344150.0 85.028801 69747.898438 86.060402 4117.02002 96.0448 34529.398438 96.995499 63041.398438 97.028801 60015.300781 98.060402 80635.5 99.0448 4042.290039 102.055 10767.599609 108.044998 6559.799805 114.055 51042.300781 115.039001 6585.359863 116.070999 3066.51001 117.706001 2841.570068 118.681 3087.620117 126.055 83687.601562 127.039001 26220.699219 129.867996 3365.879883 131.447006 3010.689941 144.065002 128496.0 145.048996 4620.080078 162.076004 552494.0 162.091003 18309.800781 179.285004 3078.51001 180.085999 81990.398438 180.104996 352603.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126789 PEPMASS=154.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Amino-4-hydroxybenzoic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) INCHIAUX=MRBKRZAPGUCWOS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126789 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126789 SCANS=24353 58.753799 240530.0 65.0392 2390460.0 68.050102 358569.0 77.649597 206532.0 80.050003 1644300.0 82.065399 976388.0 92.049797 4016590.0 93.033699 3410720.0 104.314003 242251.0 108.043999 6234540.0 109.052002 497442.0 110.059998 3912340.0 111.043999 4086640.0 118.688004 299871.0 128.194 242337.0 136.039001 17535900.0 154.050003 177267008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126790 PEPMASS=566.382 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=AC1NSO0W CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC INCHI=InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1 INCHIAUX=MLKLDGSYMHFAOC-AREMUKBSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126790 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126790 SCANS=24354 58.066002 420726.0 59.8792 304816.0 60.081402 7008420.0 70.934303 264701.0 71.073402 1262440.0 73.840698 239267.0 77.897903 268377.0 86.096901 29127600.0 90.681297 290858.0 98.984398 370899.0 104.107002 2359410.0 104.297997 269278.0 104.306 362500.0 118.681999 321471.0 125.0 13697100.0 136.235992 388461.0 158.011993 298032.0 184.072998 288150016.0 257.876007 382709.0 390.23999 296052.0 394.234009 336032.0 412.246002 401734.0 566.380981 104401000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126791 PEPMASS=399.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-adenosylmethionine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1 INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126791 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126791 SCANS=24355 53.114799 2459.189941 56.050098 24197.199219 58.0658 2303.76001 61.0112 4736.640137 66.823898 2084.879883 69.034103 2910.280029 71.696999 2578.780029 73.9673 3015.899902 74.0243 3732.040039 74.060501 13999.599609 92.393898 2837.26001 93.805397 2528.060059 97.028702 141825.0 102.055 97361.0 104.304001 3064.969971 136.061996 201428.0 145.031998 8848.030273 163.042007 10050.5 212.942001 3371.01001 250.093002 503517.0 251.298996 2531.040039 264.089996 32679.5 298.058014 6039.930176 298.096008 139995.0 357.018005 14703.299805 375.028015 12922.299805 398.875 11967.400391 399.028992 52863.601562 399.143005 85425.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126792 PEPMASS=170.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126792 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126792 SCANS=24356 59.427799 1115250.0 80.050598 1215580.0 96.081398 1405070.0 118.690002 1726030.0 119.462997 1319850.0 124.075996 16750200.0 126.017998 1307660.0 134.059998 190136992.0 152.070999 838108032.0 159.184998 1197100.0 170.080994 166882000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126793 PEPMASS=152.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126793 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126793 SCANS=24357 53.039299 493780.0 58.556999 417029.0 66.765999 516329.0 73.065903 499919.0 79.054901 4597790.0 81.057999 1794030.0 82.065903 813178.0 92.406502 550277.0 96.0812 6225060.0 104.319 517630.0 106.066002 4235610.0 123.068001 3661130.0 124.075996 23458000.0 134.059998 259988000.0 137.046997 833199.0 150.054993 1665240.0 152.070999 86222496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126794 PEPMASS=192.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pyridoxine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(CO)c1O INCHI=InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3 INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126794 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126794 SCANS=24358 67.8442 2575.52002 69.1605 2842.389893 69.196999 2760.620117 132.042007 9603.620117 145.279007 2166.959961 162.052994 22599.300781 174.052002 24263.800781 177.139008 3172.909912 185.459 2347.080078 192.063004 906271.0 192.160004 5216.120117 END IONS BEGIN IONS TITLE=CCMSLIB00010126795 PEPMASS=108.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methylcytosine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)[nH]c1=N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126795 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126795 SCANS=24359 54.0345 239447.0 54.037399 9475.879883 56.0504 8132.540039 66.034401 15375.0 67.042297 47129.101562 68.527199 6920.700195 78.797302 6669.490234 81.045303 1746120.0 85.927101 7662.75 104.303001 10809.900391 108.056 295525.0 108.064003 14667.0 108.081001 105183.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126796 PEPMASS=126.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methylcytosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)[nH]c1=N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126796 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126796 SCANS=24360 52.483101 1259830.0 54.0345 1954040.0 56.050201 11744700.0 60.1656 1165990.0 65.468697 1335510.0 71.024597 2786260.0 73.960899 1647110.0 81.045403 12732800.0 82.029503 2639830.0 83.060898 89907200.0 98.998802 1578110.0 108.056 63014200.0 109.040001 136596992.0 111.880997 1462510.0 126.066002 1679510016.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126797 PEPMASS=251.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methylcytosine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)[nH]c1=N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126797 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126797 SCANS=24361 52.939602 157094.0 66.639603 161036.0 72.360397 183410.0 74.300102 147687.0 95.9841 185126.0 96.166901 152123.0 118.458 182053.0 126.066002 37798000.0 139.819 155914.0 157.992004 174957.0 172.203995 160421.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126798 PEPMASS=148.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methylcytosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cnc(O)[nH]c1=N INCHI=InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126798 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126798 SCANS=24362 56.4347 19390.900391 79.085602 15929.099609 91.529503 15535.200195 104.294998 20008.800781 136.223007 17927.300781 148.048004 412362.0 148.078003 89319.796875 148.112 16473.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010126799 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Norleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126799 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126799 SCANS=24363 63.822498 55015.398438 66.7584 96019.5 69.070396 826416.0 80.741798 57160.800781 82.420303 72730.101562 86.096901 15275600.0 102.535004 59061.601562 104.310997 73775.398438 132.102997 99620.203125 END IONS BEGIN IONS TITLE=CCMSLIB00010126800 PEPMASS=153.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126800 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126800 SCANS=24364 55.0298 554569.0 58.591599 392907.0 61.554699 398902.0 73.266998 399391.0 73.949097 537511.0 74.405701 405567.0 82.3918 522710.0 83.224503 427725.0 104.278999 548999.0 106.947998 550555.0 110.035004 67637296.0 128.046005 10916100.0 136.014008 16774500.0 153.041 284700992.0 154.024994 88351104.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126801 PEPMASS=175.023 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1nc(O)c2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) INCHIAUX=LRFVTYWOQMYALW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126801 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126801 SCANS=24365 64.625099 1834.469971 66.746201 1838.27002 67.0299 3155.22998 73.9515 2183.75 77.014198 4725.450195 77.342697 1929.76001 78.912003 1957.449951 79.029701 8707.05957 80.014 9768.570312 88.022003 11938.400391 92.024696 8319.0 95.0242 2310.699951 98.984497 18062.800781 116.283997 2169.610107 119.035004 35076.300781 124.467003 2060.310059 130.031998 5028.040039 133.927002 9164.80957 134.300003 2244.370117 136.468002 2063.840088 147.029999 72206.5 147.548004 2063.300049 151.936996 22802.800781 157.970001 2689.550049 159.768997 2584.52002 167.897003 1983.310059 169.261993 1949.209961 175.022995 81323.0 175.087006 13142.599609 175.130997 4264.100098 175.147003 3871.300049 END IONS BEGIN IONS TITLE=CCMSLIB00010126802 PEPMASS=174.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-2-carboxylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2n1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126802 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126802 SCANS=24366 59.709801 254452.0 60.917099 234195.0 118.694 217560.0 119.563004 238117.0 128.048996 4181820.0 136.251007 251050.0 140.360001 215616.0 146.059998 150028000.0 156.044006 366459.0 174.054993 92987400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126803 PEPMASS=156.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Quinoline-2-carboxylic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc2ccccc2n1 INCHI=InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) INCHIAUX=LOAUVZALPPNFOQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126803 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126803 SCANS=24367 51.023899 5323.060059 60.556599 5257.399902 66.302498 4346.830078 70.958298 87173.5 72.937698 32669.800781 75.023102 6088.899902 77.039001 7757.109863 86.096802 151233.0 88.968903 28151.5 90.947899 6913.459961 102.834 5077.97998 104.316002 6186.060059 111.984001 109111.0 113.963997 19099.0 128.048996 3639580.0 128.117996 35503.699219 129.044998 6425.299805 129.994995 32731.099609 132.957993 285185.0 138.091003 26684.300781 145.050995 7072.970215 145.604004 11078.799805 146.059998 16127700.0 146.518005 11179.700195 148.063995 25394.099609 150.968002 323311.0 155.973007 56793.800781 156.098999 8232.759766 156.113007 181033.0 156.138 21732.300781 156.156998 10726.799805 END IONS BEGIN IONS TITLE=CCMSLIB00010126804 PEPMASS=731.606 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Sphingomyelin (d18:1/18:0) CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCCCC INCHI=InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b34-32+/t39-,40+/m0/s1 INCHIAUX=LKQLRGMMMAHREN-YJFXYUILSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126804 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126804 SCANS=24368 51.631001 16428.900391 53.179798 14157.5 56.050098 38759.101562 58.0662 24343.599609 60.081402 648848.0 65.184303 17039.199219 65.5065 17340.900391 69.261803 15294.099609 71.073601 126233.0 78.251099 14676.0 82.495598 17534.900391 86.096901 2642270.0 98.9842 125643.0 104.107002 331795.0 104.316002 18221.300781 125.0 1315020.0 178.126999 17220.199219 183.175003 19043.5 184.072998 28096600.0 264.269012 66603.796875 389.739014 22105.400391 713.599976 125877.0 731.60498 7466660.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126805 PEPMASS=212.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=OXFENICINE CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)/t7-/m0/s1 INCHIAUX=LJCWONGJFPCTTL-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126805 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126805 SCANS=24369 62.982399 5116.279785 68.188301 1797.27002 82.399101 2279.810059 89.209801 1946.030029 93.849998 2177.889893 114.026001 2070.709961 188.979996 2343.800049 206.988998 4083.25 212.029999 501940.0 212.212997 4291.319824 END IONS BEGIN IONS TITLE=CCMSLIB00010126806 PEPMASS=608.089 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UDP-N-acetyl-D-galactosamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-FTFHWYEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126806 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126806 SCANS=24370 51.8764 2548.810059 56.3111 2851.810059 58.955002 2741.189941 60.044998 6457.330078 78.121399 2828.080078 92.397102 2979.919922 94.5084 3102.139893 96.044701 6101.080078 97.029297 4038.570068 98.0606 2870.800049 116.457001 2611.780029 126.055 5126.419922 136.235001 2856.679932 138.054993 13069.400391 144.065002 19519.099609 168.065994 3218.530029 179.677002 2646.159912 186.076004 30517.5 204.085999 93138.0 270.082001 116043.0 607.960999 4468.189941 608.150024 43293.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126807 PEPMASS=630.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UDP-N-acetyl-D-galactosamine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-FTFHWYEPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126807 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126807 SCANS=24371 53.941002 2984.909912 92.395302 3515.75 97.009903 2564.419922 97.028702 14706.299805 97.091103 2642.73999 104.307999 2810.310059 109.078003 3315.699951 119.389999 3034.530029 119.886002 2830.77002 120.966003 12005.099609 184.061005 2976.360107 200.932007 66713.0 216.987 12541.799805 226.067993 18875.400391 227.065994 4112.330078 234.998001 4878.350098 249.048004 25433.699219 296.953003 13762.200195 314.963989 6584.0 329.013 20602.900391 347.02301 32895.300781 426.990997 492796.0 629.950989 10865.700195 630.070007 32755.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126808 PEPMASS=630.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=UDP-GlcNAc CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 INCHIAUX=LFTYTUAZOPRMMI-CFRASDGPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126808 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126808 SCANS=24372 52.9235 2887.419922 53.574001 2888.959961 58.273102 2599.969971 60.4366 2775.860107 62.632401 2764.469971 66.710602 3340.47998 66.759102 3665.139893 73.969498 3890.159912 82.639999 2699.389893 89.764801 3797.23999 92.398003 3686.429932 93.854202 3024.179932 94.562202 2756.780029 97.028503 14887.200195 100.110001 2955.159912 119.010002 6980.799805 120.966003 9697.0 135.016006 5186.799805 166.048996 4348.209961 173.615005 2926.75 183.666 3493.860107 184.061005 5891.52002 200.932007 91174.5 216.987 15624.0 227.065994 7222.850098 234.996994 5699.919922 249.048004 40809.300781 296.951996 23174.300781 314.963013 16318.0 329.015015 31911.599609 347.023987 46197.398438 349.992004 3547.290039 383.981995 3675.870117 426.98999 641636.0 599.031006 2916.97998 629.948975 11047.0 630.06897 51972.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126809 PEPMASS=137.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trigonellinamide CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=N)O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126809 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126809 SCANS=24373 71.194298 1126740.0 72.754097 1395630.0 73.966904 1477900.0 92.049797 13474300.0 93.0578 2617260.0 94.065598 141620000.0 96.0448 8482990.0 97.145798 1487530.0 106.028999 3131810.0 108.044998 7923500.0 109.077003 1662250.0 110.059998 42977400.0 118.675003 1563060.0 137.070999 1365560064.0 137.884003 1340900.0 138.054993 8886110.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126810 PEPMASS=159.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Trigonellinamide CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[n+]1cccc(C(=N)O)c1 INCHI=InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1 INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126810 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126810 SCANS=24374 57.0341 2394.060059 67.379303 2090.120117 72.045097 5093.790039 72.081299 3695.870117 82.409798 2393.909912 92.390404 3128.389893 94.065598 726075.0 111.264999 2284.300049 116.046997 868191.0 118.669998 2823.350098 129.557999 2134.100098 134.057999 3168.929932 135.957001 2515.649902 136.229004 2453.929932 141.042007 29212.0 148.977005 3246.959961 153.966995 3702.580078 157.994995 2491.949951 159.052994 367407.0 159.100998 14327.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126811 PEPMASS=221.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-DL-tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126811 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126811 SCANS=24375 56.936501 3873.830078 57.191101 4356.259766 60.548801 4441.680176 62.858501 4154.299805 78.3629 4188.810059 82.411499 6075.850098 132.080994 7098.100098 134.059998 69997.398438 136.673004 5539.759766 146.059998 7849.410156 148.074997 24620.900391 158.059998 23192.199219 160.037994 5530.399902 160.076004 117923.0 162.054993 583872.0 175.085999 54232.398438 186.054001 62300.5 190.934998 4248.689941 204.065002 1514570.0 210.065002 10245.799805 221.091003 28168.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126812 PEPMASS=265.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Hydroxy-DL-tryptophan CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16) INCHIAUX=LDCYZAJDBXYCGN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126812 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126812 SCANS=24376 53.644699 1994.609985 62.9823 2866.419922 65.381897 2325.719971 69.152702 2407.889893 73.5411 1992.079956 73.961998 2149.320068 74.454201 2267.97998 77.258003 2151.040039 104.297997 2511.409912 115.599998 2198.969971 117.987999 16711.0 134.990997 2257.919922 148.078003 9233.879883 177.936005 2383.969971 215.973007 2552.620117 216.0 2343.879883 223.975998 10580.599609 241.985992 20968.300781 265.002991 27212.599609 265.054993 944127.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126813 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-valine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)[C@H](N)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126813 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126813 SCANS=24377 53.0606 24156.0 55.054901 823232.0 57.057999 63189.300781 58.0658 253726.0 59.073601 308612.0 63.570999 25913.699219 67.572098 30512.199219 72.081398 8145420.0 73.980103 43569.199219 82.43 40325.699219 116.924004 27210.300781 118.085999 1759810.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126814 PEPMASS=140.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TRIMETHYL GLYCINE CollisionEnergy:102040 [M-H+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CC(=O)O INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126814 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126814 SCANS=24378 74.097 2819110.0 82.405998 20856.300781 96.078598 108387.0 107.995003 15561.799805 114.088997 263920.0 140.067993 3775480.0 140.126999 346674.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126815 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=TRIMETHYL GLYCINE CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CC(=O)O INCHI=InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3/p+1 INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126815 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126815 SCANS=24379 58.063202 2220120.0 58.0658 179178000.0 59.073601 185190000.0 67.898399 1127030.0 68.866302 1066040.0 70.4776 1408350.0 70.686897 1260790.0 78.6007 1355290.0 89.899597 1201090.0 92.386497 1238000.0 92.392303 1519350.0 104.976997 1437290.0 110.495003 1253140.0 118.085999 1072560000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126816 PEPMASS=132.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-alanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](C)C(=O)O INCHI=InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 INCHIAUX=KTHDTJVBEPMMGL-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126816 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126816 SCANS=24380 56.145199 2600.610107 66.757004 3413.310059 72.081398 3200.23999 82.413803 3066.530029 86.060402 3275.209961 86.097099 11468.900391 88.075996 5303.220215 90.055397 64265.398438 90.903702 214121.0 108.914001 20783.099609 109.862 2406.620117 131.929001 30618.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126817 PEPMASS=330.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Cyclic AMP CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=KMYWVDDIPVNLME-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126817 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126817 SCANS=24381 51.271 46970.101562 57.9426 44858.300781 68.714302 45323.898438 69.034103 952401.0 70.6651 46010.898438 72.722 45158.601562 73.963501 48587.398438 74.580704 44365.199219 97.028503 206074.0 98.984497 1784820.0 98.991798 67817.601562 110.822998 46480.0 136.061996 17690100.0 164.994995 92896.703125 172.466003 47125.800781 195.005005 82953.398438 202.072006 298352.0 213.016006 323912.0 227.438995 51069.898438 232.080994 59488.898438 330.05899 24085500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126818 PEPMASS=659.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="2',3'-Cyclic AMP CollisionEnergy:102040" [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=KMYWVDDIPVNLME-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126818 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126818 SCANS=24382 56.7971 3559.050049 69.033997 20612.199219 69.615601 3662.330078 92.390503 3930.419922 97.028603 5609.009766 98.984398 41682.0 104.305 3451.560059 118.672997 3486.439941 129.852005 3486.040039 136.061996 528775.0 202.072006 5632.589844 213.014999 19186.099609 270.080994 18708.400391 272.079987 5384.209961 330.05899 1561880.0 476.003998 3847.379883 641.080994 5363.890137 659.098022 22471.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126819 PEPMASS=131.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-(4-aminobutyl)acetamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NCCCCN INCHI=InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9) INCHIAUX=KLZGKIDSEJWEDW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126819 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126819 SCANS=24383 55.055 410872.0 60.045101 1439210.0 72.044998 5437370.0 72.081398 27254200.0 73.973396 205298.0 104.317001 262316.0 114.092003 39078400.0 118.689003 285618.0 121.638 229401.0 131.117996 3691830.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126820 PEPMASS=100.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homocysteine thiolactone CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1CCSC1=O INCHI=InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1 INCHIAUX=KIWQWJKWBHZMDT-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126820 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126820 SCANS=24384 52.393799 12633.099609 54.031601 24441.300781 54.0345 473150.0 55.055 70951.703125 56.050201 89135.703125 57.7812 12914.599609 59.967201 85944.5 67.042297 93999.5 71.990799 2203100.0 72.044998 17402.800781 73.011299 108840.0 79.378799 11242.799805 82.417 15197.299805 83.085899 74235.796875 92.396301 14702.5 100.022003 4316230.0 100.075996 150343.0 100.112 172770.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126821 PEPMASS=118.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Homocysteine thiolactone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H]1CCSC1=O INCHI=InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1 INCHIAUX=KIWQWJKWBHZMDT-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126821 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126821 SCANS=24385 53.9758 130454.0 56.050098 7750800.0 57.724201 140438.0 73.011101 1555910.0 73.964302 133210.0 82.4123 148558.0 90.037598 18428000.0 92.394096 191157.0 100.022003 1997950.0 101.005997 846953.0 104.305 141311.0 118.031998 1459090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126822 PEPMASS=89.1073 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=putrescine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCN INCHI=InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 INCHIAUX=KIDHWZJUCRJVML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126822 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126822 SCANS=24386 51.9981 2370.100098 53.496101 2383.179932 58.1082 2040.22998 71.069199 3931.330078 72.044899 3806.550049 72.081398 868035.0 74.135101 2476.659912 79.768204 2665.290039 89.079597 14473.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126823 PEPMASS=332.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dAMP CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 INCHI=InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 INCHIAUX=KHWCHTKSEGGWEX-RRKCRQDMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126823 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126823 SCANS=24387 56.1483 2223.379883 58.040798 2129.350098 81.034103 102170.0 86.097298 2746.100098 94.853699 2721.530029 106.660004 2165.27002 118.059998 2389.560059 136.061996 861273.0 146.630005 2213.340088 166.975006 18335.400391 168.266006 2507.399902 208.460999 13411.0 208.485992 3747.419922 210.052994 4476.850098 212.033005 238534.0 236.001007 2436.409912 332.053986 156020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126824 PEPMASS=129.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-lysine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126824 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126824 SCANS=24388 56.050201 4987.109863 84.081299 552478.0 85.705498 2121.469971 101.108002 8172.790039 104.32 2458.689941 104.327003 2615.879883 111.092003 8063.140137 117.117996 2037.589966 118.700996 2407.659912 129.102005 102203.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126825 PEPMASS=147.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-lysine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126825 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126825 SCANS=24389 56.050201 18457.099609 61.4161 4410.620117 65.672401 4213.810059 66.763397 7582.549805 67.054901 19047.699219 74.024399 5956.529785 75.553001 4609.47998 84.081398 3072060.0 85.0653 19113.400391 95.589203 4845.22998 96.793602 4536.290039 102.092003 7503.919922 104.317001 5274.399902 112.075996 10749.299805 123.963997 7886.899902 128.641006 5814.100098 129.102005 24451.800781 130.085999 741597.0 136.255005 4716.560059 140.307007 4515.609863 147.113007 50216.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126826 PEPMASS=121.051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Purine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=c1ncc2nc[nH]c2n1 INCHI=InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) INCHIAUX=KDCGOANMDULRCW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126826 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126826 SCANS=24390 67.029701 6506560.0 69.368599 1298660.0 73.961601 1230870.0 82.412598 1342280.0 92.386703 1332320.0 94.040497 59705300.0 104.302002 1238360.0 116.310997 1135390.0 118.670998 1273920.0 121.051003 1165859968.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126828 PEPMASS=265.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thiamine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1 INCHI=InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126828 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126828 SCANS=24392 56.507801 659531.0 57.902302 659998.0 81.045303 6948760.0 90.837799 834560.0 97.627403 636261.0 122.070999 260451008.0 126.037003 980754.0 136.242996 748808.0 136.268997 851054.0 144.048004 63416000.0 149.082001 3048650.0 158.016006 729463.0 165.117004 732701.0 210.227005 1515640.0 265.112 10888200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126829 PEPMASS=131.07 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=DL-Mevalonic acid lactone CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC1(O)CCOC(=O)C1 INCHI=InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 INCHIAUX=JYVXNLLUYHCIIH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126829 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126829 SCANS=24393 53.2817 2056.090088 59.050098 2636.030029 67.054703 9447.19043 69.070503 156013.0 71.049698 77309.898438 85.029099 2377.040039 85.064903 3238.48999 89.060303 19875.400391 95.049698 4149.209961 103.039001 9359.429688 104.299004 2910.370117 113.059998 33751.699219 131.070007 13539.0 131.162003 3093.530029 END IONS BEGIN IONS TITLE=CCMSLIB00010126830 PEPMASS=155.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126830 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126830 SCANS=24394 54.498402 3798.350098 62.5895 3451.810059 70.227501 3325.939941 70.758598 3611.02002 73.076599 47101.601562 73.391701 3248.699951 73.973999 3906.110107 81.634903 3482.110107 84.134102 3790.870117 112.037003 53112.601562 131.962006 6005.580078 138.014999 6361.0 149.970993 5429.77002 155.042999 77819.203125 155.154007 123937.0 155.167999 4880.069824 END IONS BEGIN IONS TITLE=CCMSLIB00010126831 PEPMASS=155.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126831 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126831 SCANS=24395 73.076599 39732.5 85.511497 1928.630005 91.639503 2072.419922 92.404099 2580.139893 98.985001 2256.679932 104.453003 1946.310059 112.037003 23873.199219 131.960999 3436.179932 137.106995 7776.75 138.016006 3933.919922 149.972 8372.849609 155.042999 45212.800781 155.117996 3539.189941 155.154007 113055.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126832 PEPMASS=133.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126832 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126832 SCANS=24396 65.461998 1873.76001 72.045197 9117.089844 72.058403 2097.840088 73.040298 9347.169922 90.055496 32414.300781 92.402397 2821.560059 115.050003 30133.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126833 PEPMASS=177.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126833 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126833 SCANS=24397 66.759903 2873.22998 87.977402 265988.0 98.984703 2946.800049 103.777 2010.439941 110.195999 1979.98999 112.037003 2175.870117 113.376999 2281.530029 116.008003 2602.02002 126.843002 1953.079956 134.018997 326712.0 136.240005 2580.070068 159.014999 3630.330078 159.998001 75160.898438 177.024002 105852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126834 PEPMASS=115.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126834 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126834 SCANS=24398 55.018501 46097.0 56.013901 4246.600098 59.4095 2856.679932 60.762798 2745.290039 61.040401 16226.5 70.029404 80818.101562 72.0448 36050.5 73.040199 183987.0 73.958801 3084.580078 73.972801 4383.890137 82.418297 2915.139893 87.055901 4591.310059 98.0242 39032.601562 104.313004 3080.419922 115.050003 89967.796875 115.058998 4954.370117 115.085999 6082.180176 115.095001 3520.25 116.033997 13587.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010126835 PEPMASS=115.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126835 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126835 SCANS=24399 53.3428 1861.329956 55.018501 22211.5 56.013599 2118.659912 60.216702 1836.0 61.040298 4198.439941 62.637001 1856.170044 66.793503 2104.72998 70.029404 40930.601562 72.045097 22024.900391 73.040298 110002.0 87.056099 2348.949951 94.463097 1742.079956 98.024002 21822.300781 104.306999 2407.570068 107.551003 1805.969971 115.050003 44547.199219 115.086998 8457.69043 116.033997 7907.049805 END IONS BEGIN IONS TITLE=CCMSLIB00010126836 PEPMASS=177.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Ureidopropionic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)NCCC(=O)O INCHI=InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) INCHIAUX=JSJWCHRYRHKBBW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126836 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126836 SCANS=24400 62.724701 4721.470215 66.759804 4825.810059 87.977402 730855.0 88.375099 3869.060059 91.112602 4032.139893 110.515999 4710.089844 112.037003 8463.400391 134.018997 900426.0 159.014008 18637.5 159.998001 191663.0 177.024002 257774.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126837 PEPMASS=407.219 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126837 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126837 SCANS=24401 52.864399 10684.0 65.664803 10576.900391 66.756401 13977.0 72.964104 11534.0 73.968803 13533.599609 80.090797 11872.099609 82.416298 15425.299805 83.310997 11775.299805 86.2481 11507.400391 92.397697 13366.900391 92.653801 10550.299805 93.349297 12185.799805 104.308998 19434.0 159.091995 24369.900391 163.026001 12499.299805 164.082993 14568.5 187.085999 27961.0 189.565002 13378.799805 204.113007 120425.0 282.549011 11659.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126838 PEPMASS=204.113 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126838 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126838 SCANS=24402 62.489799 386582.0 73.040001 408212.0 79.195396 360204.0 104.301003 392279.0 111.443001 342245.0 130.065002 4027570.0 132.069 479991.0 132.080994 14865500.0 134.561005 357856.0 142.063995 587270.0 144.080002 38125000.0 145.076004 23460700.0 159.091003 132530000.0 159.608002 395279.0 160.074997 652758.0 170.059998 8328830.0 185.427994 388055.0 187.085999 83196400.0 204.113007 5717060.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126839 PEPMASS=242.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126839 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126839 SCANS=24403 66.143402 5268.700195 73.9692 9207.820312 74.097 11639.200195 82.416801 6707.0 91.694099 5544.359863 118.681999 8025.370117 136.244995 8333.459961 171.401001 5800.77002 185.630005 6739.490234 212.222 10683.599609 242.070007 60364.699219 242.089996 1096240.0 242.283005 326829.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126840 PEPMASS=226.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Tryptophanamide CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)/t9-/m0/s1 INCHIAUX=JLSKPBDKNIXMBS-VIFPVBQESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126840 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126840 SCANS=24404 61.1082 63166.0 104.307999 84350.703125 183.063995 66027.5 210.302994 119531.0 226.095001 14857400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126841 PEPMASS=118.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Aminovaleric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(=O)O INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126841 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126841 SCANS=24405 55.054901 2199190.0 56.050098 1831720.0 58.0658 90206.5 59.049801 520152.0 59.073601 218558.0 71.703102 36279.800781 72.0812 147967.0 72.852501 35165.601562 73.659203 37302.398438 76.723198 41086.5 82.065598 192173.0 83.049599 811046.0 96.184502 45743.199219 100.075996 1122230.0 101.059998 3279730.0 104.304001 49282.199219 104.387001 36068.398438 118.085999 1178610.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126842 PEPMASS=100.076 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Aminovaleric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(=O)O INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126842 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126842 SCANS=24406 55.054901 72172.101562 56.050098 3354040.0 56.443001 8683.259766 57.034199 170816.0 57.309898 8848.769531 69.310699 10974.599609 72.081398 459032.0 72.0858 18274.800781 78.364403 9035.400391 80.075996 9756.889648 82.065697 166678.0 82.422096 11581.599609 83.085701 9906.599609 92.405701 9420.280273 100.075996 1373230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126843 PEPMASS=162.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Aminovaleric acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCCC(=O)O INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8) INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126843 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126843 SCANS=24407 60.0051 1894.849976 65.863503 1860.900024 104.315002 2391.300049 138.992004 12643.400391 162.050003 136049.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126844 PEPMASS=192.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-acetamido-3-hydroxypropanoic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=NC(CO)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10) INCHIAUX=JJIHLJJYMXLCOY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126844 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126844 SCANS=24408 62.982399 138979.0 82.828796 4400.200195 104.289001 4825.259766 130.024002 5399.359863 130.516006 4660.870117 144.003006 49058.300781 157.975006 5293.529785 162.014008 882585.0 174.013 77044.796875 179.632996 5772.089844 190.059998 4522.22998 190.912003 4417.879883 192.024002 493440.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126845 PEPMASS=146.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=gamma-butyrobetaine CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[N+](C)(C)CCCC(=O)O INCHI=InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1 INCHIAUX=JHPNVNIEXXLNTR-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126845 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126845 SCANS=24409 52.4981 323386.0 56.639801 328798.0 59.7673 413361.0 60.081501 49552900.0 73.965698 399089.0 79.194702 394434.0 87.044601 99932400.0 92.390404 555382.0 99.562599 419867.0 136.233002 428672.0 142.966995 438293.0 146.117004 64489400.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126846 PEPMASS=170.092 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Methyl-L-histidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1C[C@H](N)C(=O)O INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126846 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126846 SCANS=24410 68.050102 59738.398438 83.060799 430481.0 93.0439 32577.400391 93.892403 34973.199219 96.068298 385855.0 97.0765 423818.0 104.297997 45814.300781 109.075996 2570350.0 110.484001 34772.199219 111.848 31855.400391 124.086998 18165900.0 125.070999 226254.0 126.101997 57375.199219 153.065994 37684.699219 170.091995 5221640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126847 PEPMASS=192.074 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Methyl-L-histidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1C[C@H](N)C(=O)O INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126847 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126847 SCANS=24411 53.655201 6398.5 64.284103 6603.02002 98.889 7312.22998 119.057999 25602.900391 136.235992 10547.299805 136.341995 6286.189941 146.067993 7395.799805 147.052994 313036.0 174.063995 16896.199219 175.046997 10681.099609 192.074005 1178590.0 192.669998 7870.359863 END IONS BEGIN IONS TITLE=CCMSLIB00010126848 PEPMASS=312.117 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ophthalmic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=JCMUOFQHZLPHQP-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126848 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126848 SCANS=24412 58.824799 11034.700195 66.757797 16927.599609 92.394203 21206.199219 98.021202 68190.296875 104.458 11126.900391 136.229004 13168.599609 144.992996 18859.599609 146.988007 48187.199219 152.031998 95538.5 183.074005 650472.0 188.070999 46335.0 191.988007 13495.0 204.378006 15900.099609 215.164993 11753.400391 219.074005 121870.0 237.084 109949.0 267.093994 545532.0 294.105011 341012.0 295.088989 215468.0 302.992004 70889.703125 312.071991 665728.0 312.11499 4864720.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126849 PEPMASS=214.056 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Methyl-L-histidine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1C[C@H](N)C(=O)O INCHI=InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126849 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126849 SCANS=24413 57.070599 2298.26001 59.673901 2322.280029 62.9823 13177.5 69.441597 2196.879883 73.961998 2286.159912 78.2519 2296.810059 85.5541 2031.290039 92.389297 3036.73999 117.987 19605.5 129.820999 2264.51001 146.069 17455.300781 168.052002 4674.209961 214.056 1071770.0 214.251999 174849.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126850 PEPMASS=328.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ophthalmic acid CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=JCMUOFQHZLPHQP-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126850 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126850 SCANS=24414 82.406502 3250.639893 83.636703 2141.179932 98.983902 2459.800049 118.378998 2306.870117 162.962997 2997.76001 199.048004 8839.830078 301.32901 3104.25 310.079987 4114.200195 317.235992 2252.26001 328.014008 4615.22998 328.045013 60473.601562 328.088989 182090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126851 PEPMASS=290.135 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Ophthalmic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1 INCHIAUX=JCMUOFQHZLPHQP-BQBZGAKWSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126851 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126851 SCANS=24415 55.169998 41473.300781 55.8876 51728.601562 57.508701 45511.601562 58.0658 11818500.0 58.680698 45646.101562 76.039803 52184.101562 84.0448 1036590.0 86.096703 66494.398438 91.9646 46572.898438 96.9953 373155.0 98.992401 213946.0 104.560997 52652.898438 124.074997 85824.601562 130.050003 643730.0 136.223007 54093.601562 142.050003 63323.601562 161.091995 8112750.0 169.095993 109117.0 170.065994 130665.0 170.080994 264057.0 197.091995 287060.0 202.985001 93314.203125 214.074997 65530.601562 215.102005 3518640.0 227.102005 432707.0 243.209 53039.5 271.39801 59458.0 272.07901 1317880.0 272.118988 87339.203125 273.108002 510647.0 290.089996 2825740.0 290.134003 2044990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126852 PEPMASS=374.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126852 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126852 SCANS=24416 54.6548 2156.870117 64.641197 2273.22998 71.395798 2163.929932 82.057999 2212.360107 97.775902 2472.850098 104.304001 2371.280029 111.142998 2985.429932 118.676003 3014.459961 124.938004 43324.898438 136.238007 3154.649902 141.962997 2334.52002 142.947998 21696.199219 208.957993 3866.070068 238.968994 29806.800781 254.065002 17541.800781 374.02301 633431.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126853 PEPMASS=659.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126853 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126853 SCANS=24417 56.437099 2751.080078 68.7668 2825.649902 73.973198 3521.320068 97.028702 19272.800781 128.494003 2850.629883 135.972 3100.449951 136.061996 163761.0 176.994995 6389.450195 185.444 4007.02002 204.087997 5919.5 231.766998 3212.389893 232.082001 6358.149902 312.046997 25024.900391 330.05899 709006.0 410.993988 3463.050049 659.106018 14760.799805 END IONS BEGIN IONS TITLE=CCMSLIB00010126854 PEPMASS=330.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126854 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126854 SCANS=24418 57.235298 30991.800781 60.317799 30156.699219 60.550201 32113.599609 69.034203 155368.0 73.9636 30292.599609 74.292198 40008.199219 78.718803 36688.199219 88.0215 36376.0 92.396202 43818.199219 97.028801 747143.0 98.984596 182743.0 113.378998 34523.5 118.678001 40791.800781 136.061996 11123200.0 136.231995 36171.800781 136.714005 32678.800781 176.994995 313286.0 204.087997 204800.0 212.832001 40485.898438 212.852997 50761.0 214.072006 128893.0 232.082993 368669.0 250.091995 65704.203125 312.049011 1124850.0 330.05899 16980100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126855 PEPMASS=330.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126855 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126855 SCANS=24419 69.034203 196666.0 92.405502 33333.199219 97.028801 648281.0 98.984497 189589.0 104.313004 35825.398438 104.420998 37428.398438 130.664993 34813.699219 136.061996 10985900.0 176.994003 246115.0 177.535004 41084.199219 190.072006 44753.5 204.087997 229460.0 210.317993 41045.300781 214.072006 70698.0 232.082001 274502.0 250.093002 46912.800781 311.449005 40729.699219 312.049011 949380.0 330.05899 15494700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126856 PEPMASS=659.112 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126856 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126856 SCANS=24420 92.398102 2827.050049 97.028702 19715.599609 113.661003 2800.850098 118.677002 3673.02002 136.061996 150813.0 136.238007 3398.639893 137.292999 2970.139893 141.179001 3054.889893 148.901993 2986.389893 180.897995 2840.219971 204.087006 3399.939941 232.082993 5221.330078 266.770996 3091.340088 312.048004 23524.800781 330.05899 583922.0 388.470001 3004.889893 491.316986 2975.75 659.112 7128.580078 END IONS BEGIN IONS TITLE=CCMSLIB00010126857 PEPMASS=374.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cAMP CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O INCHI=InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126857 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126857 SCANS=24421 51.372898 2172.949951 55.253601 2192.719971 63.343102 2730.780029 72.818497 2373.370117 73.954697 2221.439941 96.871399 2464.5 117.053001 2479.639893 124.936996 32363.900391 131.714005 2349.22998 133.539993 2790.610107 136.229004 3214.76001 137.582001 3271.01001 142.947998 22808.800781 154.578995 2272.97998 155.692993 2424.27002 208.957993 3303.889893 219.852997 2838.280029 233.908997 2618.290039 238.968994 24547.099609 249.783005 2407.850098 254.063995 13860.200195 374.02301 565031.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126858 PEPMASS=324.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-CYTIDYLIC ACID CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126858 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126858 SCANS=24422 51.102299 2137.620117 53.751202 2189.159912 61.504501 2170.600098 85.668098 2261.580078 95.023903 2572.810059 96.423698 2122.659912 110.369003 2106.139893 112.051003 463572.0 118.667 2626.399902 158.981995 2263.290039 173.416 2129.22998 177.072006 2696.899902 200.742004 2188.800049 207.959 5887.490234 207.983002 11391.099609 213.014999 2639.719971 213.222 2831.52002 269.471008 2198.300049 END IONS BEGIN IONS TITLE=CCMSLIB00010126859 PEPMASS=346.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-CYTIDYLIC ACID CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 INCHI=InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126859 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126859 SCANS=24423 52.828899 2198.47998 63.0742 2161.22998 66.753197 2712.949951 73.964897 2492.070068 84.082001 2505.76001 92.3918 2999.639893 96.995598 8376.400391 112.051003 17503.699219 133.742996 2667.060059 134.033005 252446.0 157.994003 3021.929932 158.007996 3418.939941 168.069 3310.639893 186.977997 2527.969971 191.210007 2595.909912 216.985992 4092.26001 226.082001 31853.300781 234.998001 168869.0 246.046997 3670.399902 248.063004 5223.910156 270.082001 134724.0 288.092987 751489.0 328.028992 30617.800781 346.041992 212693.0 346.144012 40084.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126860 PEPMASS=129.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5-Methoxy-5-oxopentanoic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COC(=O)CCCC(=O)O INCHI=InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8) INCHIAUX=IBMRTYCHDPMBFN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126860 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126860 SCANS=24424 53.0392 2741.639893 55.018501 33205.0 55.054901 67573.601562 57.034199 22684.900391 61.029099 13381.0 63.8027 2454.77002 65.039299 4960.680176 67.054703 3561.25 69.0298 3929.639893 69.034103 103367.0 69.461899 2570.98999 71.0495 23649.699219 73.0289 2756.850098 81.033997 2860.080078 82.417 3226.399902 83.049599 170008.0 85.0289 121128.0 99.044403 12830.599609 104.309998 2522.070068 111.043999 49002.699219 129.054993 20312.099609 129.102997 5128.259766 END IONS BEGIN IONS TITLE=CCMSLIB00010126861 PEPMASS=180.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Salsolinol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1NCCc2cc(O)c(O)cc21 INCHI=InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3/t6-/m0/s1 INCHIAUX=IBRKLUSXDYATLG-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126861 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126861 SCANS=24425 59.537399 207296.0 74.323402 195321.0 90.768898 177164.0 92.403801 267035.0 115.054001 215629.0 117.07 9818580.0 135.044006 341439.0 135.080002 271972.0 137.059998 7091040.0 137.070999 422302.0 145.065002 36884200.0 151.074997 2146700.0 158.014999 250236.0 163.042999 357010.0 163.074997 67727800.0 180.102005 75714496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126862 PEPMASS=345.078 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thiamin phosphate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(=N)[nH]1 INCHI=InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 INCHIAUX=HZSAJDVWZRBGIF-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126862 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126862 SCANS=24426 50.497299 7461.629883 81.045197 117437.0 122.070999 3156010.0 125.734001 8032.919922 126.037003 435349.0 148.643005 8230.009766 187.302002 7782.319824 224.014008 691632.0 247.100006 9178.150391 345.076996 498922.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126863 PEPMASS=651.797 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME="3,3',5'-Triiodo-L-thyronine CollisionEnergy:102040" [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O INCHI=InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)/t12-/m0/s1 INCHIAUX=HZCBWYNLGPIQRK-LBPRGKRZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126863 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126863 SCANS=24427 55.584702 148847.0 65.312103 131957.0 65.714203 198390.0 69.787903 139634.0 92.413399 233746.0 104.325996 211113.0 117.056999 1328090.0 118.065002 276058.0 160.014999 725463.0 180.056 317231.0 184.052002 2872290.0 197.059998 2132370.0 197.080002 282386.0 198.067001 6356500.0 208.050995 623010.0 210.065994 687758.0 211.037994 827110.0 212.044998 950883.0 216.949997 1030710.0 219.936996 1242200.0 224.070007 2314090.0 225.054993 616482.0 225.078003 5748450.0 226.063004 1202750.0 232.945007 1181160.0 234.923996 870433.0 236.044998 230456.0 237.052994 183533.0 238.612 155706.0 253.048996 248438.0 254.057007 1966550.0 259.957001 1382610.0 286.920013 248462.0 306.959991 703839.0 322.955994 744546.0 323.963013 197767.0 324.971985 2754890.0 334.954987 684673.0 335.963989 318850.0 338.951996 177482.0 349.963013 184041.0 350.973999 1215700.0 351.981995 792428.0 352.96701 280949.0 358.839996 164816.0 362.951996 305457.0 380.960999 336386.0 395.342987 167253.0 410.261993 170373.0 450.868011 3899940.0 451.876007 1565400.0 461.860992 273020.0 462.868011 573443.0 465.860992 1242350.0 477.877014 353413.0 478.886993 6142600.0 507.865997 8243780.0 592.76001 1580670.0 605.791016 38449000.0 634.770996 2319690.0 651.796997 38466200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126864 PEPMASS=283.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Glucose-1-phosphate CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1 INCHIAUX=HXXFSFRBOHSIMQ-VFUOTHLCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126864 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126864 SCANS=24428 52.7005 2253.840088 63.7286 2140.070068 69.089104 2398.48999 73.959503 2159.550049 81.116501 2435.219971 82.509201 2001.75 85.2855 2544.23999 93.6987 2288.699951 95.219902 1989.25 104.991997 19608.400391 119.052002 2243.169922 120.966003 191705.0 132.718994 2233.850098 156.837006 2142.719971 170.085999 2496.27002 185.042007 138386.0 189.130005 2488.719971 212.518005 2880.120117 245.281006 2375.679932 283.019012 30227.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126865 PEPMASS=392.185 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=s-hexylglutathione CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126865 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126865 SCANS=24429 53.8041 3163.209961 58.995701 6633.580078 66.977203 3665.169922 67.5802 4655.399902 76.022102 7045.930176 84.0448 43974.0 85.1017 7247.72998 86.990501 5661.430176 92.392998 5164.370117 96.676201 3518.060059 104.305 5454.350098 116.008003 7124.040039 116.016998 141893.0 120.907997 4850.810059 129.065994 7298.740234 130.050003 60430.398438 136.231995 4524.470215 143.089005 27627.599609 144.011002 111796.0 145.059998 4748.029785 160.115005 380191.0 162.022003 272832.0 200.311005 4556.609863 208.041 28378.900391 217.820007 3900.870117 246.115005 925386.0 263.141998 305869.0 295.188995 3837.709961 299.141998 6676.160156 305.109985 4258.089844 317.153015 73188.601562 329.153015 17059.900391 374.174011 6412.040039 375.158997 5833.740234 392.18399 341578.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126866 PEPMASS=414.167 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=s-hexylglutathione CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CCCCCCSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12-/m0/s1 INCHIAUX=HXJDWCWJDCOHDG-RYUDHWBXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126866 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126866 SCANS=24430 61.810902 2674.449951 68.068703 2602.73999 73.967499 3435.439941 78.5569 2676.01001 82.412903 3525.320068 89.2071 2319.969971 98.021698 3279.719971 136.231003 2928.669922 150.112 2577.48999 152.031006 4211.459961 211.076004 4901.819824 212.033005 55211.5 251.065002 3451.639893 278.075989 5266.790039 279.05899 10408.700195 285.123993 74846.101562 294.035004 13896.900391 312.123993 2824.149902 321.122986 4691.919922 332.056 52550.0 369.144989 59125.800781 396.153992 16628.199219 397.035004 3357.219971 397.139008 13604.900391 414.061005 42338.300781 414.165985 890445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126867 PEPMASS=197.053 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4033-40-3 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=N)O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126867 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126867 SCANS=24431 50.162399 9688.94043 53.7682 9338.980469 87.517799 8255.389648 104.300003 10313.299805 106.000999 9566.80957 132.959 15708.400391 138.904007 9662.25 144.173004 8722.870117 155.042999 132645.0 155.973999 51832.300781 173.985001 16450.0 180.026993 367012.0 197.052994 428778.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126868 PEPMASS=88.0393 CHARGE=2 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4033-40-3 CollisionEnergy:102040 [M+2H]2+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=N)O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126868 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126868 SCANS=24432 58.9146 1643.069946 60.191002 1751.849976 66.355499 2001.959961 68.050201 2231.139893 69.835297 1905.469971 70.029404 16798.800781 70.065697 86092.101562 72.998596 4303.97998 82.415001 1961.599976 83.973 1787.640015 87.229797 2015.449951 88.022102 21074.0 88.039803 135898.0 88.076202 219704.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126869 PEPMASS=175.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4033-40-3 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=N)O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126869 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126869 SCANS=24433 51.0271 3436.73999 58.436901 2790.51001 60.044899 22636.199219 67.612099 2763.300049 70.029404 76843.203125 70.233902 2739.959961 74.024399 18507.400391 87.055801 101082.0 88.022102 16103.299805 88.039803 272756.0 98.0243 5491.330078 98.984596 11395.599609 99.008301 12396.0 115.050003 5248.97998 116.033997 31734.199219 129.888 2858.679932 130.031998 12579.400391 130.050003 110590.0 133.048996 4764.02002 133.061005 131904.0 157.992996 4242.120117 158.044998 175369.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126870 PEPMASS=219.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4033-40-3 CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](CC(=N)O)C(=O)O INCHI=InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 INCHIAUX=HXFOXFJUNFFYMO-BYPYZUCNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126870 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126870 SCANS=24434 52.340801 1879.920044 55.168598 1956.209961 62.982399 36465.800781 63.4818 1903.719971 66.915398 2368.080078 88.992897 2065.360107 93.580704 2408.169922 104.009003 59916.699219 118.704002 2366.290039 124.848999 2141.919922 130.024002 2553.590088 136.229004 2731.899902 141.987 17702.099609 157.035004 12644.599609 159.998001 49071.699219 170.641998 2211.909912 175.044998 20896.5 201.024002 168660.0 219.035004 523602.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126871 PEPMASS=130.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126871 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126871 SCANS=24435 56.050201 2345340.0 60.542599 271107.0 66.745796 307503.0 84.081398 172894000.0 104.293999 323651.0 130.085999 41648600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126872 PEPMASS=130.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126872 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126872 SCANS=24436 52.662998 297778.0 56.050201 1714600.0 57.721802 308884.0 73.971298 320866.0 79.010201 262441.0 84.081299 173903008.0 92.399399 322732.0 118.681 313090.0 119.042 299186.0 130.085999 42585600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126873 PEPMASS=152.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126873 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126873 SCANS=24437 57.5425 1890.790039 61.890999 2038.449951 64.274101 2118.459961 81.961403 1897.51001 84.231796 2330.0 92.396698 2099.439941 92.402802 2588.449951 96.995697 20450.199219 110.027 3064.939941 122.507004 2090.860107 123.061996 2080.780029 134.063004 49113.898438 140.651993 1983.97998 150.914993 2037.839966 152.054001 3321.879883 152.067993 90986.796875 152.106003 2163.040039 152.143005 11866.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010126874 PEPMASS=152.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-Pipecolic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H]1CCCCN1 INCHI=InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1 INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126874 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126874 SCANS=24438 58.982498 1838.790039 60.542 2092.149902 63.923302 2039.410034 79.358597 1865.869995 96.995598 24613.099609 104.292999 2182.219971 104.974998 2311.939941 107.959999 2142.580078 134.063004 68078.703125 152.054001 3843.570068 152.067993 90055.898438 152.143997 9926.959961 END IONS BEGIN IONS TITLE=CCMSLIB00010126875 PEPMASS=166.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126875 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126875 SCANS=24439 52.2089 243040.0 57.283199 277109.0 64.982498 246476.0 65.039398 689211.0 66.748398 270157.0 73.958702 276299.0 78.2118 272017.0 92.050201 617750.0 92.388397 297885.0 96.995598 300875.0 110.059998 1175900.0 118.667 332917.0 120.044998 1416080.0 122.059998 475319.0 124.040001 373977.0 131.272995 334157.0 138.054993 8562080.0 148.039001 105921000.0 166.050003 230582000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126876 PEPMASS=206.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126876 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126876 SCANS=24440 66.746696 7972.089844 73.965401 9271.160156 104.292999 9922.490234 108.195999 7543.040039 109.557999 9525.009766 110.310997 8721.629883 114.857002 8689.790039 116.053001 58265.601562 128.302994 8744.740234 132.042007 1769270.0 136.218994 8997.519531 136.733994 8583.259766 162.052002 1591940.0 177.199005 8707.799805 188.031998 422078.0 204.927002 11255.5 206.042007 701520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126877 PEPMASS=184.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-Pyridoxic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(CO)c(C(=O)O)c1O INCHI=InChI=1S/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13) INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126877 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126877 SCANS=24441 76.129501 804348.0 82.408096 1031640.0 124.863998 740712.0 138.054993 6279650.0 148.024994 1746240.0 148.029007 2544480.0 148.039001 162154000.0 166.050003 583582976.0 184.059998 132728000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126878 PEPMASS=148.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NMDA CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126878 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126878 SCANS=24442 51.357101 30540.0 60.044998 65977.203125 66.757797 37416.800781 76.436897 31341.800781 84.0448 832952.0 88.039703 7831520.0 102.055 2674960.0 102.063004 58977.101562 108.366997 29486.800781 124.042 65143.398438 135.675995 31707.800781 148.059998 538906.0 148.078995 778248.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126879 PEPMASS=217.068 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Methyl beta-D-galactoside CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5+,6-,7-/m1/s1 INCHIAUX=HOVAGTYPODGVJG-VOQCIKJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126879 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126879 SCANS=24443 55.054798 29672.199219 56.659 16014.299805 60.045101 239141.0 60.976002 15745.700195 61.040298 38930.0 71.086197 212665.0 74.0606 84186.203125 79.054497 20309.199219 81.070297 24976.0 85.0401 393017.0 87.055901 374636.0 99.080902 217388.0 103.050003 76279.703125 107.085999 74440.0 114.127998 230376.0 119.600998 15654.099609 124.112 21677.900391 125.096001 66491.601562 129.126999 22906.800781 131.503998 15704.700195 142.123001 551535.0 142.134995 21663.099609 147.798996 17110.900391 157.121994 198209.0 168.100998 75294.796875 185.128006 31005.400391 210.697006 26001.900391 217.067993 3477190.0 217.154007 1000230.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126880 PEPMASS=192.024 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NMDA CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/t3-/m1/s1 INCHIAUX=HOKKHZGPKSLGJE-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126880 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126880 SCANS=24444 53.547199 2133.399902 62.982399 91902.0 62.986 4405.450195 66.520401 1880.030029 74.535896 2511.110107 83.686401 2191.790039 85.044197 2357.790039 92.396896 2355.969971 100.266998 1887.910034 104.992996 3388.709961 108.007004 2275.360107 116.992996 17593.0 132.003006 410530.0 132.988007 2957.899902 135.828995 2490.97998 148.035004 4571.580078 155.257996 2147.820068 158.001007 2145.409912 160.981995 23002.099609 185.442001 2161.870117 192.024002 78174.601562 192.160995 3168.389893 END IONS BEGIN IONS TITLE=CCMSLIB00010126881 PEPMASS=186.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126881 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126881 SCANS=24445 50.695702 18485.900391 55.176498 21357.400391 64.314697 17895.699219 72.514603 17471.599609 89.1054 19711.900391 92.406403 18612.900391 103.274002 18639.699219 117.083 21025.900391 156.391998 19298.5 163.806 18020.099609 186.037994 1849750.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126882 PEPMASS=164.057 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126882 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126882 SCANS=24446 60.5588 411754.0 64.968803 401373.0 68.834198 437979.0 92.024696 586514.0 96.055702 3480110.0 98.190399 520166.0 104.321999 482701.0 110.035004 842807.0 118.697998 475854.0 119.035004 6198280.0 121.051003 15679800.0 136.061996 800424.0 137.044998 12258400.0 147.029999 3779910.0 164.056 395295008.0 165.039993 58174600.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126883 PEPMASS=327.106 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Pterin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1nc(O)c2nccnc2[nH]1 INCHI=InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) INCHIAUX=HNXQXTQTPAJEJL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126883 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126883 SCANS=24447 73.978203 3951.870117 75.309898 3919.75 75.977402 4289.799805 78.4179 3499.090088 89.060097 4300.669922 91.9217 3727.449951 92.405296 4682.299805 92.412102 3585.830078 98.984398 24982.5 104.319 5125.390137 164.056 160470.0 172.459 3783.600098 174.992004 6747.25 251.001007 4793.330078 327.076996 19276.400391 327.118988 6013.870117 327.380005 18263.599609 328.136993 4119.419922 END IONS BEGIN IONS TITLE=CCMSLIB00010126884 PEPMASS=178.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-histidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126884 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126884 SCANS=24448 64.826202 1962.47998 82.412804 2005.530029 88.021698 16668.0 92.393303 2765.389893 98.984398 2616.97998 133.037003 36006.800781 135.091003 1929.97998 137.121002 2024.849976 159.964005 3776.72998 175.529007 1951.25 177.975006 9071.580078 178.059006 188311.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126885 PEPMASS=156.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-histidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126885 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126885 SCANS=24449 54.154598 23994.400391 66.753799 26332.5 73.965302 28819.0 81.979698 23714.099609 82.053101 128483.0 83.060799 492566.0 93.045097 297150.0 95.060799 1135080.0 110.070999 16821600.0 111.056 54367.601562 138.065994 23499.800781 150.320999 20691.300781 156.076996 2915520.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126886 PEPMASS=360.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=trehalose CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1 INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126886 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126886 SCANS=24450 56.5191 1980.109985 57.644901 2180.850098 61.028999 2277.389893 69.034203 5551.77002 85.0289 73670.796875 91.039597 3737.419922 91.482903 2517.659912 96.0867 2212.830078 97.0289 13176.200195 109.028999 4471.279785 111.549004 2147.25 127.039001 25461.400391 136.238998 2491.939941 145.048996 92409.203125 153.041 2680.310059 163.059998 43105.398438 180.899994 2227.340088 196.509995 2518.580078 198.078003 3263.330078 198.097 4711.72998 246.199005 2507.820068 264.981995 2531.469971 304.09201 2371.100098 325.113007 22710.699219 342.139008 9159.0 360.148987 37705.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126887 PEPMASS=190.05 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126887 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126887 SCANS=24451 55.1628 1102140.0 55.1707 1152050.0 72.876602 1100860.0 89.039299 4340460.0 116.049004 1827840.0 118.679001 1116100.0 136.238998 1325040.0 144.044006 4964100.0 162.022995 1709480.0 162.054993 576116992.0 190.050003 601036032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126888 PEPMASS=172.039 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126888 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126888 SCANS=24452 50.967602 2961.129883 62.6661 3487.070068 63.5439 3583.360107 72.0448 18876.800781 73.048203 5077.109863 75.215797 3917.189941 87.044098 4193.839844 89.038902 259078.0 89.071198 20087.400391 90.074699 14339.400391 91.054497 3659.669922 116.050003 792477.0 117.031998 25568.199219 120.043999 28686.5 134.059998 120754.0 144.044006 102986.0 144.057007 5274.52002 157.076004 7171.330078 161.046997 8591.129883 161.522003 27231.800781 162.054993 21167200.0 162.589996 25038.599609 163.059998 13928.0 164.059006 39487.601562 172.151993 52025.300781 172.169006 11895.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010126889 PEPMASS=212.032 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=kynurenic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(=O)c2ccccc2[nH]1 INCHI=InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126889 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126889 SCANS=24453 56.276501 5353.080078 71.9533 4252.419922 92.4254 4271.5 104.309998 4895.450195 126.457001 4813.669922 136.237 5396.069824 164.977005 6437.470215 168.042007 61611.300781 171.153 5284.490234 181.649002 4986.560059 190.309998 4911.600098 205.988998 5633.200195 206.988998 33285.800781 209.003998 4824.680176 212.031998 191900.0 212.052994 6946.27002 212.210999 6419.240234 END IONS BEGIN IONS TITLE=CCMSLIB00010126890 PEPMASS=187.0 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Phospho-D-Glyceric Acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@@H](CO)OP(=O)(O)O INCHI=InChI=1S/C3H7O7P/c4-1-2(3(5)6)10-11(7,8)9/h2,4H,1H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1 INCHIAUX=GXIURPTVHJPJLF-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126890 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126890 SCANS=24454 59.991001 2947.600098 66.758797 2100.139893 71.013603 3804.969971 73.969803 2959.300049 83.086304 18358.599609 88.022102 105311.0 89.024101 3644.76001 98.984596 518862.0 104.311996 2244.129883 104.992996 93738.101562 105.047997 5189.47998 110.250999 2098.669922 116.995003 9660.599609 122.984001 2384.800049 135.302994 2442.399902 136.240997 2606.27002 140.994995 350546.0 163.977997 3459.209961 168.973999 4414.600098 168.988998 58557.101562 187.0 43567.601562 187.108002 4352.970215 187.126007 61153.398438 187.145004 4164.580078 END IONS BEGIN IONS TITLE=CCMSLIB00010126891 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=lactose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-QKKXKWKRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126891 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126891 SCANS=24455 63.155499 2306.790039 66.207001 2138.629883 66.761398 2413.449951 66.765198 2265.439941 74.236099 2320.879883 82.425003 3117.580078 88.987801 2212.73999 92.405602 3654.379883 104.316002 2670.889893 121.725998 2723.429932 125.653 2314.629883 130.328995 2457.850098 136.255005 3121.780029 138.244995 2719.570068 194.479996 2354.0 203.052994 2543.439941 235.143005 2705.820068 305.084015 5150.629883 365.105011 945259.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126892 PEPMASS=242.063 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-succinyl-L-homoserine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 INCHIAUX=GNISQJGXJIDKDJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126892 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126892 SCANS=24456 50.172298 2057.179932 58.144299 1993.599976 69.391403 1921.369995 73.967003 2270.01001 77.596802 2129.22998 82.414101 3202.98999 92.396599 2489.75 102.396004 2393.449951 124.037003 17236.599609 131.173996 2365.409912 141.016006 12105.700195 142.046997 15420.099609 151.714996 2447.860107 157.998993 2507.820068 197.042007 103279.0 206.042007 9421.660156 210.046005 2621.600098 214.216995 3571.139893 224.052994 180204.0 225.037003 12057.299805 242.063004 657565.0 242.209 3379.51001 242.246994 3676.639893 242.283997 22355.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010126893 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cellobiose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11?,12+/m1/s1 INCHIAUX=GUBGYTABKSRVRQ-CUHNMECISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126893 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126893 SCANS=24457 115.275002 2395.159912 118.681999 3527.179932 155.328995 2645.51001 365.105011 540346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126894 PEPMASS=220.082 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-succinyl-L-homoserine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1 INCHIAUX=GNISQJGXJIDKDJ-YFKPBYRVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126894 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126894 SCANS=24458 56.050201 662730.0 66.756798 15692.400391 73.029099 88231.703125 74.0243 238571.0 74.060699 1320480.0 84.044998 171387.0 85.028503 15842.0 85.814003 14076.200195 92.396202 15405.900391 100.858002 15780.799805 101.024002 479290.0 102.055 4012010.0 104.307999 22419.099609 118.681999 18031.199219 120.066002 1224450.0 126.055 27472.699219 138.054001 22760.199219 174.074997 16644.099609 184.061005 135845.0 202.070999 98655.101562 220.082001 694191.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126895 PEPMASS=213.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=14289-34-0 CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 INCHIAUX=GMKMEZVLHJARHF-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126895 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126895 SCANS=24459 55.683399 2092.370117 66.098503 2081.26001 69.9384 2268.27002 88.076302 30278.800781 104.310997 2077.530029 123.657997 1948.790039 131.307999 2649.280029 136.238998 2109.129883 150.052002 22653.599609 195.074005 27773.699219 196.057999 25740.900391 207.988007 2182.48999 213.084 267176.0 213.160004 13850.700195 213.179993 4351.509766 END IONS BEGIN IONS TITLE=CCMSLIB00010126896 PEPMASS=191.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=14289-34-0 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1 INCHIAUX=GMKMEZVLHJARHF-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126896 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126896 SCANS=24460 55.055 31310.5 56.050201 7344.299805 59.1679 4622.560059 66.757698 4441.419922 71.674103 4995.419922 73.970001 5584.069824 82.065598 389593.0 84.081299 179050.0 100.075996 34832.199219 102.054001 4898.629883 104.307999 6105.540039 110.059998 19852.199219 114.055 11455.0 116.630997 4449.359863 128.070999 3820010.0 145.097 85821.296875 147.710007 4740.029785 156.065994 53688.199219 173.091995 347124.0 174.076004 164322.0 191.102005 503256.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126897 PEPMASS=202.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126897 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126897 SCANS=24461 55.018501 51918.601562 57.070599 139162.0 62.8265 9272.700195 64.480103 9881.299805 64.704697 9665.410156 66.7631 10328.0 67.054901 60586.0 69.070503 191362.0 70.029297 126747.0 72.044998 313037.0 73.028999 296865.0 74.0242 22560.699219 83.0494 19118.300781 85.065201 134754.0 86.097 155315.0 87.080803 115777.0 90.055199 79243.703125 91.540199 10206.5 92.404503 15909.5 95.0495 211960.0 96.0812 20517.699219 98.024002 571152.0 99.080803 14835.599609 100.040001 289641.0 103.075996 69879.796875 112.075996 20476.900391 113.059998 122593.0 116.033997 792460.0 118.050003 9337.030273 124.075996 601641.0 128.033997 13079.799805 130.085999 61641.699219 131.070007 41544.898438 132.102005 43905.699219 138.091003 9832.730469 142.085999 723454.0 148.097 50024.800781 156.102005 94942.898438 157.938004 10504.0 160.097 349620.0 160.748001 10540.299805 166.085999 103233.0 174.113007 156708.0 181.371002 9790.639648 184.097 1079510.0 202.106995 3155090.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126898 PEPMASS=220.118 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126898 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126898 SCANS=24462 55.000999 159506.0 55.5135 159112.0 57.070599 930350.0 59.049801 899765.0 67.054802 287713.0 69.070396 1468040.0 70.029404 787659.0 72.044899 3372590.0 73.028801 661628.0 73.979103 174881.0 82.4282 207343.0 83.735298 173106.0 85.065201 2462550.0 86.096901 393652.0 87.080704 275019.0 90.055397 38997900.0 95.049698 1444370.0 98.024002 2884630.0 100.040001 927254.0 103.075996 2638040.0 113.059998 896824.0 116.033997 5600700.0 124.075996 3809650.0 135.559006 161980.0 136.259003 194097.0 142.085999 2519090.0 143.393997 193110.0 153.983994 185079.0 156.102005 319147.0 160.095993 1038100.0 166.085999 1071130.0 174.113007 1328820.0 184.095993 10024400.0 202.106995 15909500.0 205.992004 165219.0 220.117996 20086100.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126899 PEPMASS=242.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=pantothenic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126899 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126899 SCANS=24463 56.447201 18773.199219 65.727203 18075.099609 70.206596 16722.699219 73.195198 22573.099609 112.037003 506705.0 118.513 19957.300781 141.123993 22427.099609 153.052002 481550.0 154.615997 22467.300781 171.061996 33672.199219 186.029007 18185.5 208.315994 95031.898438 224.089005 520920.0 242.098999 9182970.0 242.283005 357800.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126900 PEPMASS=136.062 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126900 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126900 SCANS=24464 51.394699 1870.099976 91.054802 3051.110107 94.040398 13543.200195 119.035004 28284.0 136.022003 55585.300781 136.061996 1607820.0 136.112 17469.599609 137.046005 43758.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126901 PEPMASS=158.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=adenine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Nc1nc[nH]c2ncnc1-2 INCHI=InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) INCHIAUX=GFFGJBXGBJISGV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126901 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126901 SCANS=24465 72.080902 2117.219971 82.995201 2583.439941 96.592201 2397.659912 100.075996 3699.879883 106.008003 2283.419922 114.091003 2570.610107 114.111 3546.530029 116.972 13307.0 118.672997 3199.280029 129.953995 2239.810059 152.968994 8472.719727 158.044006 64225.0 158.095993 104106.0 158.117004 12763.0 158.154007 14920.200195 END IONS BEGIN IONS TITLE=CCMSLIB00010126902 PEPMASS=162.022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-Carboxymethyl-L-cysteine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CSCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126902 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126902 SCANS=24466 55.018501 9283.69043 62.624599 2040.130005 68.050102 37113.898438 73.028999 14011.299805 74.0065 61505.0 74.019699 3531.580078 74.0242 77302.101562 74.990501 20922.699219 82.860199 2387.030029 84.044197 2040.040039 88.022003 37322.699219 88.039597 4195.660156 92.0168 35981.101562 92.406799 2591.949951 102.055 3549.159912 102.985001 19580.099609 109.778 1839.810059 112.039001 4052.780029 116.016998 366426.0 120.011002 61131.300781 120.963997 14779.700195 120.995003 199900.0 134.026993 4319.660156 138.544006 1932.290039 146.634003 2389.23999 156.962997 9238.05957 157.298004 2387.959961 162.022003 289225.0 162.112 4726.149902 END IONS BEGIN IONS TITLE=CCMSLIB00010126903 PEPMASS=180.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=S-Carboxymethyl-L-cysteine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CSCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126903 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126903 SCANS=24467 58.995701 3750.439941 60.081501 25216.599609 61.011299 110250.0 61.014702 4764.009766 66.247498 2267.590088 71.603104 2223.159912 73.0112 4279.330078 73.642799 2500.909912 74.0065 29729.699219 86.990501 15123.0 88.022003 61194.101562 88.039803 5340.830078 89.005997 628615.0 96.995499 39305.0 102.985001 22947.099609 104.306999 2527.620117 105.000999 23331.599609 107.015999 4962.740234 116.016998 94431.101562 117.000999 133780.0 118.694 2618.27002 120.011002 2505.459961 125.099998 2825.530029 130.248001 2470.22998 134.026993 207568.0 135.011002 148536.0 144.996002 5840.029785 158.024994 3216.639893 162.020996 30233.300781 162.093994 16282.200195 163.005997 507875.0 180.031998 96281.101562 180.048996 4245.799805 180.104996 267445.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126904 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminoisobutyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(N)C(=O)O INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126904 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126904 SCANS=24468 58.0658 7969500.0 59.049801 172077.0 59.215401 18941.199219 87.044601 37833.101562 92.401497 29682.0 104.070999 216756.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126905 PEPMASS=170.081 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Hydroxyphenylacetic acid CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)Cc1cccc(O)c1 INCHI=InChI=1S/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11) INCHIAUX=FVMDYYGIDFPZAX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126905 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126905 SCANS=24469 65.563797 200615.0 96.081001 237960.0 118.690002 238055.0 124.074997 2184730.0 128.686996 197733.0 134.059998 27218900.0 152.070007 148220992.0 170.080994 33090500.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126906 PEPMASS=148.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-Aminoisobutyric acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(C)(N)C(=O)O INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126906 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126906 SCANS=24470 52.467499 7913.77002 74.887398 7655.799805 82.425697 9017.660156 103.608002 9006.540039 124.042 39225.5 139.826996 9602.269531 148.033997 623641.0 148.078995 249356.0 148.112 34421.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126907 PEPMASS=90.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=sarcosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNCC(=O)O INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126907 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126907 SCANS=24471 66.760498 51084.800781 68.9795 37760.199219 70.6875 34357.898438 87.979401 41004.601562 90.055397 726408.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126908 PEPMASS=134.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=sarcosine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CNCC(=O)O INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126908 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126908 SCANS=24472 51.527699 9894.299805 52.0508 10428.700195 55.170799 9975.799805 55.859901 9882.259766 62.713799 10253.299805 82.4179 12860.700195 92.396698 9241.400391 104.305 10956.5 116.421997 9890.070312 134.018997 216198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126909 PEPMASS=150.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyladenine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc(N)c2ncnc1-2 INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126909 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126909 SCANS=24473 55.029999 1585650.0 63.186001 1476890.0 73.055901 1523830.0 82.040199 5424900.0 82.427101 1893050.0 86.729797 1563630.0 92.4049 1612220.0 96.056198 3258090.0 97.550201 1469060.0 98.633102 1256090.0 101.587997 1557230.0 108.042999 2036970.0 108.056 2701620.0 109.051003 16443600.0 123.067001 24159600.0 133.050995 40368500.0 135.054001 3467850.0 143.130997 1486680.0 149.600006 3301790.0 150.076996 2876969984.0 150.557007 2618210.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126910 PEPMASS=299.148 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-methyladenine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cnc(N)c2ncnc1-2 INCHI=InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3 INCHIAUX=FSASIHFSFGAIJM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126910 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126910 SCANS=24474 54.225201 2030.810059 66.764 2920.060059 69.762604 2247.570068 92.404602 2952.560059 134.546005 2365.639893 150.076996 257900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126911 PEPMASS=159.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypoxanthine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126911 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126911 SCANS=24475 63.104401 26847.599609 65.841499 24854.699219 70.656898 21748.400391 75.241699 25707.599609 82.397003 40025.601562 104.285004 31336.800781 159.028 2134420.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126912 PEPMASS=273.084 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypoxanthine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126912 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126912 SCANS=24476 50.379501 15932.5 50.464802 15817.700195 53.548302 19591.800781 53.6968 17029.599609 82.3983 22071.800781 109.293999 17341.300781 122.143997 17734.5 122.414001 17754.800781 137.033997 29623.5 137.046005 700364.0 157.968002 18234.900391 164.697006 19267.300781 212.516006 17032.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126913 PEPMASS=137.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypoxanthine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126913 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126913 SCANS=24477 52.7836 1178230.0 55.029701 1758890.0 55.9743 1164550.0 57.500401 1146910.0 67.029701 1372420.0 73.951302 1370830.0 82.040604 2671630.0 82.3955 1945470.0 92.372597 1368520.0 94.040497 27324300.0 110.035004 44392400.0 112.051003 4496840.0 119.035004 39637300.0 122.781998 1184420.0 135.546997 1597470.0 136.207001 1216730.0 137.046005 1124220032.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126914 PEPMASS=119.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=hypoxanthine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Oc1ncnc2[nH]cnc12 INCHI=InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) INCHIAUX=FDGQSTZJBFJUBT-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126914 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126914 SCANS=24478 61.723301 2466.120117 62.6814 2384.449951 64.9375 2190.379883 66.740097 3754.560059 67.029701 35511.398438 73.949303 3258.26001 77.013901 3186.98999 91.054802 4173.27002 92.024803 94652.898438 101.115997 2999.300049 104.281998 3359.27002 118.648003 3032.550049 119.035004 1144780.0 119.060997 80975.101562 119.089996 11027.200195 119.125999 11702.599609 END IONS BEGIN IONS TITLE=CCMSLIB00010126915 PEPMASS=206.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126915 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126915 SCANS=24479 53.0882 342461.0 54.4403 376686.0 64.295303 339961.0 64.957001 372162.0 66.822601 374846.0 92.387802 529712.0 104.292999 390790.0 132.044998 3222680.0 136.216995 404010.0 147.005997 435365.0 150.906006 360340.0 152.951004 411872.0 164.401001 376861.0 178.050003 133221000.0 206.044998 176676000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126916 PEPMASS=188.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=xanthurenic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1cc(O)c2cccc(O)c2n1 INCHI=InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) INCHIAUX=FBZONXHGGPHHIY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126916 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126916 SCANS=24480 51.023899 4583.839844 68.9981 3984.540039 82.416 3466.090088 88.021797 14287.299805 92.395599 3033.540039 104.050003 49688.601562 105.033997 7150.439941 107.036003 6320.919922 110.059998 21166.0 132.044006 3435740.0 136.039001 11706.700195 150.054993 6434.97998 160.039001 70601.0 164.983994 17326.199219 177.042007 4065.169922 177.436005 14109.5 178.050003 11947700.0 178.666 15036.599609 179.054001 5059.919922 180.054001 32245.699219 188.126999 4483.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010126917 PEPMASS=227.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Nitro-L-tyrosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 INCHIAUX=FBTSQILOGYXGMD-LURJTMIESA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126917 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126917 SCANS=24481 63.8866 72464.101562 65.039101 122678.0 80.049698 110271.0 90.034203 140859.0 92.383904 62749.5 93.033897 323904.0 104.049004 76154.398438 104.297997 68897.398438 105.057999 101211.0 117.044998 1374500.0 118.052002 73673.398438 120.043999 110486.0 121.028999 129131.0 133.052002 113994.0 135.056 447324.0 135.065994 76202.796875 136.039001 985366.0 146.046997 82735.296875 148.039001 754080.0 164.033997 775098.0 168.029007 2721990.0 175.990005 63644.601562 181.059998 33785100.0 191.440994 74165.796875 209.802002 100392.0 210.039001 2513460.0 227.065994 2670640.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126918 PEPMASS=285.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126918 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126918 SCANS=24482 50.572899 2483.159912 60.5634 2976.860107 66.764 2966.629883 83.411201 3282.72998 104.304001 2853.540039 111.902 3381.5 136.242996 2858.050049 154.087006 2762.370117 197.069 6733.720215 243.074997 14794.599609 267.072998 3221.699951 285.084991 286852.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126919 PEPMASS=269.09 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126919 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126919 SCANS=24483 50.483501 33768.398438 85.850601 33205.398438 92.406097 47189.300781 102.101997 34226.601562 118.693001 46223.300781 144.283997 41420.398438 163.237 36395.101562 181.072998 197323.0 185.455994 42556.300781 204.093994 41088.898438 212.716003 46942.5 227.078003 129828.0 269.088989 9532860.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126920 PEPMASS=229.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126920 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126920 SCANS=24484 50.259701 30754.900391 60.247101 33380.300781 62.319099 31078.099609 66.757896 41009.601562 68.285004 30295.5 87.037498 42706.800781 93.714996 38716.398438 101.917999 42091.5 104.309998 36268.601562 113.375999 33164.101562 130.065002 503048.0 132.080994 421754.0 142.065002 54115.699219 146.059998 149162.0 155.528 32491.0 158.084 32902.5 159.091995 6292680.0 160.074997 231932.0 169.076004 1730270.0 170.059998 2337560.0 172.921997 37044.699219 183.091995 1494680.0 184.076004 243752.0 185.440994 33371.898438 187.067001 84445.296875 187.085999 6965530.0 188.070007 369630.0 201.102005 7187990.0 211.085999 760817.0 229.097 2604280.0 229.123001 66554.203125 END IONS BEGIN IONS TITLE=CCMSLIB00010126921 PEPMASS=247.108 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-D-tryptophan CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@H](Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m1/s1 INCHIAUX=DZTHIGRZJZPRDV-GFCCVEGCSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126921 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126921 SCANS=24485 73.416603 221138.0 79.670998 245691.0 82.4189 347841.0 88.040001 525208.0 90.004799 209745.0 91.073303 245189.0 92.400703 265951.0 118.066002 416188.0 130.048996 469587.0 130.065002 10295000.0 132.080994 2224270.0 136.242004 327986.0 142.065002 340541.0 144.080994 1463350.0 146.059998 6035750.0 159.091995 27361500.0 160.076004 1175460.0 169.076996 425857.0 170.059998 3195990.0 174.091995 491545.0 183.091995 539078.0 184.076004 1596190.0 187.085999 5571000.0 188.070007 37009500.0 190.455002 250932.0 201.102005 32229000.0 205.097 11180400.0 211.087006 538204.0 228.302994 253142.0 229.095993 4172820.0 230.080994 1251010.0 247.108002 3004990.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126922 PEPMASS=138.091 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=tyramine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126922 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126922 SCANS=24486 60.655399 76409.0 66.754204 68585.601562 79.072899 83591.101562 85.698502 73135.101562 93.070297 624946.0 103.054001 156297.0 118.759003 75776.898438 121.065002 7166840.0 136.518997 77565.5 137.345001 76090.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126923 PEPMASS=245.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=uridine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126923 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126923 SCANS=24487 57.0345 26815.400391 57.070999 11952.599609 73.029404 24214.800781 81.280701 12967.599609 82.396896 15148.5 82.654198 11643.900391 85.029404 26268.0 85.040001 13133.400391 92.377098 13229.799805 97.029404 19253.900391 113.035004 918938.0 115.040001 48361.898438 133.050003 87618.796875 164.102997 10910.599609 170.154999 41736.101562 198.981003 10659.299805 210.462997 12805.200195 210.481003 18789.699219 212.960007 63917.5 221.996002 159557.0 222.016998 11241.900391 245.138 15535.400391 245.184998 124039.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126924 PEPMASS=360.15 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=melibiose CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 INCHIAUX=DLRVVLDZNNYCBX-ABXHMFFYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126924 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126924 SCANS=24488 55.172001 2542.169922 61.028999 14089.599609 67.719597 2067.649902 73.0289 3552.540039 73.970802 3005.98999 82.417801 3081.399902 85.028801 46258.398438 91.039299 33418.0 97.029099 18861.800781 104.311996 3017.530029 127.039001 26782.300781 138.705002 2048.209961 145.048996 53592.601562 163.059998 83454.0 325.109985 10313.099609 342.138 3852.110107 360.14801 21285.900391 END IONS BEGIN IONS TITLE=CCMSLIB00010126925 PEPMASS=325.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Uridine 5'-monophosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHIAUX=DJJCXFVJDGTHFX-XVFCMESISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126925 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126925 SCANS=24489 50.293499 2274.610107 52.383701 1985.550049 55.161598 2598.350098 57.6222 2391.389893 59.421501 1938.869995 63.588501 2342.47998 78.905197 2101.300049 82.400002 2351.649902 92.376999 2481.26001 96.481796 2474.689941 97.0289 345902.0 113.035004 15897.599609 131.964996 2385.469971 161.701004 2207.459961 209.820999 2225.899902 213.014999 9362.639648 227.065994 9114.419922 END IONS BEGIN IONS TITLE=CCMSLIB00010126926 PEPMASS=168.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-(2-Aminoethyl)-2-methoxyphenol CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=COc1cc(CCN)ccc1O INCHI=InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3 INCHIAUX=DIVQKHQLANKJQO-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126926 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126926 SCANS=24490 55.778599 161264.0 64.195 196248.0 66.762703 181105.0 66.766502 200170.0 73.139099 190696.0 76.611603 189987.0 82.426903 193543.0 91.054604 5916110.0 92.4095 196371.0 95.049599 2573010.0 96.387604 208338.0 99.174301 169719.0 105.674004 163141.0 119.049004 10080100.0 123.081001 244275.0 136.050995 1016990.0 137.059998 755504.0 151.074997 70147000.0 168.069 318937.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126927 PEPMASS=76.0393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glycine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCC(=O)O INCHI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) INCHIAUX=DHMQDGOQFOQNFH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126927 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126927 SCANS=24491 52.1068 1945.910034 57.449402 1923.26001 58.0658 116570.0 59.0737 80029.601562 62.4823 1895.22998 65.2771 1905.790039 66.512398 1770.430054 70.038399 1977.859985 76.039902 43615.0 76.076401 34094.398438 END IONS BEGIN IONS TITLE=CCMSLIB00010126928 PEPMASS=665.1 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Nicotinamide hypoxanthine dinucleotide CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 INCHI=InChI=1S/C21H26N6O15P2/c22-17(32)9-2-1-3-26(4-9)20-15(30)13(28)10(40-20)5-38-43(34,35)42-44(36,37)39-6-11-14(29)16(31)21(41-11)27-8-25-12-18(27)23-7-24-19(12)33/h1-4,7-8,10-11,13-16,20-21,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=DGVSIBCCYUVRNA-NNYOXOHSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126928 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126928 SCANS=24492 64.191002 3220.879883 69.034203 12560.099609 92.390099 3820.679932 97.028801 691711.0 104.297997 3036.810059 105.734001 3089.080078 123.055 89065.203125 137.046005 200353.0 141.796997 3229.469971 167.371994 3449.620117 193.050003 14929.5 219.076004 4785.109863 233.065994 455704.0 273.015015 4088.449951 321.079987 3174.939941 329.703003 3246.790039 370.992004 22398.300781 389.002991 4625.569824 407.013 3249.639893 415.029999 14906.400391 462.747009 3715.389893 467.109009 3725.449951 511.049988 3835.340088 525.041992 21021.099609 529.059998 48754.199219 543.051025 300897.0 665.098022 121281.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126929 PEPMASS=114.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatinine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(O)=NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126929 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126929 SCANS=24493 51.3241 1235640.0 72.045097 8365530.0 77.990799 1117930.0 86.0662 2134040.0 86.071899 50908500.0 87.177002 1315780.0 92.407303 1101380.0 96.018898 1241570.0 104.082001 4721370.0 114.067001 454388992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126930 PEPMASS=227.125 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatinine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(O)=NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126930 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126930 SCANS=24494 54.179699 92001.0 57.093601 92344.5 66.761703 106837.0 81.2071 105658.0 92.406303 81824.796875 95.192902 94066.296875 105.740997 94333.5 114.066002 12670400.0 116.587997 94022.296875 117.306 103542.0 122.453003 107064.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126931 PEPMASS=136.048 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatinine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN1CC(O)=NC1=N INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126931 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126931 SCANS=24495 64.3386 11747.400391 66.758598 15334.700195 75.070396 13032.299805 91.576599 11916.299805 92.400703 16789.599609 117.406998 13613.5 136.022003 21569.400391 136.048004 414741.0 136.112 18110.699219 136.244995 15734.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010126932 PEPMASS=365.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=5'-Xanthylic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1 INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126932 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126932 SCANS=24496 50.179199 2210.409912 58.3358 2192.590088 68.0634 2378.73999 69.034103 3955.949951 92.384201 2723.73999 97.028801 398685.0 97.3172 2437.790039 104.991997 2535.909912 105.649002 2765.199951 118.665001 3385.840088 153.039993 145888.0 213.014999 15742.400391 365.049011 4282.620117 END IONS BEGIN IONS TITLE=CCMSLIB00010126933 PEPMASS=335.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=beta-nicotinamide ribose monophosphate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 INCHI=InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1 INCHIAUX=DAYLJWODMCOQEW-TURQNECASA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126933 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126933 SCANS=24497 54.734402 2994.320068 54.852901 2442.459961 69.034203 4138.040039 73.9757 3854.800049 79.554398 3120.090088 80.049896 3642.300049 82.424301 3879.939941 97.028801 202218.0 104.32 3172.590088 122.054001 2987.719971 123.055 1167330.0 174.315994 3145.570068 176.457001 2702.02002 209.561996 2835.889893 335.062988 32068.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126934 PEPMASS=365.105 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=sucrose CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 INCHIAUX=CZMRCDWAGMRECN-UGDNZRGBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126934 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126934 SCANS=24498 51.6894 2286.959961 62.0368 2576.73999 63.507702 1997.420044 64.533699 2150.080078 71.626801 2253.570068 77.675797 2338.080078 80.7994 2078.330078 141.516998 2397.550049 164.080002 2088.540039 185.042007 47383.101562 203.052002 108501.0 220.705994 2668.439941 310.339996 2532.889893 333.886993 2468.879883 365.105011 558507.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126935 PEPMASS=176.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126935 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126935 SCANS=24499 57.628101 2416.5 62.982498 15461.400391 64.084198 1845.130005 65.011597 3314.649902 66.743202 2182.030029 73.952599 2074.090088 86.9879 3656.25 86.9935 73519.703125 92.379501 2783.600098 109.947998 2441.659912 127.168999 2214.48999 134.018997 342688.0 136.214996 2453.77002 143.007004 3815.820068 158.029999 55606.300781 176.041 124743.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126936 PEPMASS=263.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126936 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126936 SCANS=24500 50.701302 2427.860107 57.031502 2075.409912 60.018799 2410.780029 63.5821 2226.199951 66.6287 2007.869995 67.609299 2053.840088 90.055496 13473.200195 92.376503 2533.929932 110.416 2013.319946 132.076996 132935.0 136.212006 2452.76001 157.970993 2319.919922 177.160004 2069.699951 213.018005 2705.600098 END IONS BEGIN IONS TITLE=CCMSLIB00010126937 PEPMASS=154.059 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126937 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126937 SCANS=24501 64.025803 4872.390137 73.954201 6248.02002 82.398003 6086.899902 92.374802 5039.959961 112.037003 9972.44043 118.653 6282.509766 135.817993 5442.209961 136.048004 1481540.0 136.205994 6052.720215 152.149002 5116.339844 153.270004 5325.370117 154.059006 61902.199219 END IONS BEGIN IONS TITLE=CCMSLIB00010126938 PEPMASS=132.077 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126938 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126938 SCANS=24502 78.223198 140653.0 86.071999 253776.0 87.055801 1430090.0 90.055397 35233500.0 114.066002 911420.0 115.050003 284153.0 132.076996 18765000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126939 PEPMASS=114.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=creatine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CN(CC(=O)O)C(=N)N INCHI=InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) INCHIAUX=CVSVTCORWBXHQV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126939 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126939 SCANS=24503 56.246101 2232.080078 56.536598 1751.310059 63.219898 2005.430054 66.737503 2420.070068 69.070702 2059.580078 72.044899 8896.650391 72.081596 4846.75 79.054901 2600.199951 81.223999 1860.650024 82.390404 2007.819946 86.071899 32614.300781 92.369904 2449.889893 96.081596 2848.51001 104.082001 7827.22998 109.447998 2388.850098 114.066002 296725.0 114.092003 39742.699219 114.127998 3126.919922 END IONS BEGIN IONS TITLE=CCMSLIB00010126940 PEPMASS=249.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Carnosine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126940 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126940 SCANS=24504 50.2262 3721.530029 57.385502 3524.290039 59.262402 3913.26001 65.981903 3957.669922 73.952698 4126.169922 80.661102 3334.689941 92.380699 3943.159912 104.288002 4804.160156 109.096001 4244.069824 110.070999 17076.099609 112.037003 985601.0 118.654999 4182.990234 132.052994 68118.203125 133.037003 6539.240234 139.199997 3878.01001 160.048004 165653.0 178.059006 212685.0 178.076004 7419.080078 180.149002 4286.97998 187.095001 3789.030029 200.445999 4374.089844 203.089996 23166.900391 204.141998 4228.879883 220.686005 4002.189941 231.085007 9105.360352 232.069 203150.0 249.095993 1911940.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126941 PEPMASS=227.114 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Carnosine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126941 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126941 SCANS=24505 55.018902 19095.199219 57.979198 14788.099609 66.745003 14568.900391 73.955101 19174.199219 79.461098 14016.099609 82.0532 16466.5 83.060997 75724.898438 92.3834 17635.599609 95.060799 304741.0 110.071999 6550940.0 111.056 17568.699219 112.086998 26425.599609 118.658997 16978.900391 122.070999 892242.0 122.082001 28362.800781 136.212997 27959.599609 138.065994 262141.0 146.070999 83242.5 152.082001 505174.0 156.076996 5228600.0 164.082001 1191570.0 166.098007 18211.900391 180.057999 30588.5 180.076996 964107.0 181.108002 1403020.0 182.091003 18932.099609 192.076996 360167.0 198.087006 300421.0 209.102997 383310.0 210.087006 4038510.0 227.113998 2328080.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126942 PEPMASS=126.103 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=3-Methylhistamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cn1cncc1CCN INCHI=InChI=1S/C6H11N3/c1-9-5-8-4-6(9)2-3-7/h4-5H,2-3,7H2,1H3 INCHIAUX=CPAGZVLINCPJEH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126942 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126942 SCANS=24506 52.435398 241814.0 55.939098 239601.0 66.187798 251961.0 68.050102 1353240.0 73.968803 320062.0 82.138802 259295.0 90.800499 228288.0 95.060898 1372780.0 96.068497 22482900.0 97.076302 13891200.0 109.075996 56569800.0 110.856003 263470.0 126.102997 88456496.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126943 PEPMASS=166.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126943 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126943 SCANS=24507 50.465302 27178.0 61.333 27718.800781 61.8377 29876.300781 75.108002 27107.400391 78.985199 641651.0 80.702003 28331.199219 82.396797 31475.300781 88.112602 117444.0 92.374496 37706.199219 96.995598 3620820.0 103.055 220076.0 104.280998 41102.699219 107.049004 204127.0 110.186996 29536.900391 110.514 25902.0 115.005997 136656.0 120.011002 153765.0 120.081001 10194300.0 121.031998 142992.0 124.042999 68154.398438 131.048996 325556.0 133.371994 31398.300781 139.128998 31466.699219 148.078995 8040250.0 149.059998 132305.0 157.973007 40404.898438 166.089005 15896900.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126944 PEPMASS=228.098 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126944 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126944 SCANS=24508 76.382301 35580.5 82.411797 53788.199219 92.395103 47529.398438 95.024399 52423.0 99.044098 73080.601562 100.588997 31184.900391 103.384003 41766.699219 112.051003 16210300.0 117.055 365372.0 118.675003 49871.398438 150.699997 37817.5 211.604004 39896.699219 225.740005 35488.601562 228.231995 85489.601562 END IONS BEGIN IONS TITLE=CCMSLIB00010126945 PEPMASS=455.189 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126945 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126945 SCANS=24509 52.7967 373714.0 55.167301 394118.0 60.930801 388580.0 68.805496 399350.0 95.024498 577525.0 100.788002 486972.0 112.051003 248656000.0 117.055 1578550.0 118.672997 468711.0 151.209 384323.0 157.179001 475620.0 157.996994 431200.0 173.378998 405979.0 228.098007 67268704.0 339.140015 673897.0 344.14801 569892.0 455.187988 19022100.0 455.259003 768198.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126946 PEPMASS=266.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126946 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126946 SCANS=24510 55.181702 1958.01001 60.1856 2014.880005 65.109398 2281.280029 82.415298 2333.570068 84.392601 2133.040039 86.062698 2293.219971 115.183998 2072.01001 136.235001 2602.51001 145.585007 2100.47998 150.005997 76379.398438 173.246994 2241.340088 175.503998 2170.610107 205.173004 2225.090088 223.977005 4503.359863 224.994003 13169.099609 241.987 14730.099609 242.992004 17155.699219 256.003998 2330.5 257.003998 3468.830078 266.006989 21316.0 266.053986 171066.0 266.259003 2714.209961 END IONS BEGIN IONS TITLE=CCMSLIB00010126947 PEPMASS=250.08 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2'-deoxycytidine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 INCHI=InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1 INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126947 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126947 SCANS=24511 54.458302 11622.0 56.614101 11766.5 66.756699 16730.5 72.232201 10866.700195 82.4161 15638.799805 95.806999 11886.099609 104.308998 15728.200195 134.033005 8096920.0 139.035995 63484.898438 152.042999 13033.700195 183.979996 20454.300781 208.975998 29286.099609 211.093994 14821.200195 226.985992 19274.199219 250.080002 2196390.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126948 PEPMASS=116.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1783-96-6 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126948 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126948 SCANS=24512 66.646103 2180.97998 70.065598 8989.25 74.0243 284883.0 75.739304 1960.449951 88.039803 3317.97998 90.210701 1871.900024 101.815002 1928.300049 104.303001 2429.179932 116.107002 2465.419922 END IONS BEGIN IONS TITLE=CCMSLIB00010126949 PEPMASS=178.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1783-96-6 CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126949 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126949 SCANS=24513 53.2621 1914.349976 62.982399 126047.0 73.964699 2298.379883 76.643402 2083.5 88.021896 22586.0 88.997704 3204.530029 92.3936 3109.159912 98.984398 4088.590088 104.305 2129.679932 116.991997 4965.310059 117.987 12802.200195 118.669998 2054.290039 122.964996 2107.959961 132.987 9043.879883 159.964005 16524.900391 160.981995 79517.703125 177.975006 17632.400391 178.007996 121684.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126950 PEPMASS=178.009 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=56-84-8 CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126950 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126950 SCANS=24514 53.277 2102.810059 55.374401 1986.209961 57.537899 1882.030029 62.982399 103907.0 73.953201 2366.560059 82.398598 3995.179932 88.022003 20572.5 92.377403 2263.399902 98.984596 9968.910156 100.105003 1923.689941 100.931999 2270.679932 116.991997 8141.959961 117.987 10773.099609 118.967003 2379.939941 132.987 2656.209961 159.964996 19429.0 159.977005 1970.680054 160.981995 61155.5 177.973999 20984.699219 178.009003 94736.296875 178.033997 2939.909912 END IONS BEGIN IONS TITLE=CCMSLIB00010126951 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=1783-96-6 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1 INCHIAUX=CKLJMWTZIZZHCS-UWTATZPHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126951 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126951 SCANS=24515 50.043201 9921.94043 66.7798 9570.790039 70.029297 21100.199219 74.0243 1389090.0 79.896202 10352.099609 82.364601 8847.330078 82.410301 12706.5 88.039803 860461.0 92.388298 9850.099609 104.294998 13423.799805 116.033997 86333.203125 133.574997 13308.799805 134.044998 61003.0 134.063004 53416.699219 END IONS BEGIN IONS TITLE=CCMSLIB00010126952 PEPMASS=134.045 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=56-84-8 CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126952 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126952 SCANS=24516 50.806 5489.430176 54.857498 7135.580078 57.018902 6085.569824 58.637798 6819.450195 69.5951 5841.120117 70.029297 16213.099609 71.506699 6452.339844 72.0812 12954.0 74.0243 951904.0 74.812798 7509.410156 75.860802 6187.359863 88.039803 585040.0 97.0821 6702.240234 116.035004 56969.0 134.044998 44203.398438 134.063995 35318.5 END IONS BEGIN IONS TITLE=CCMSLIB00010126953 PEPMASS=116.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=56-84-8 CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](CC(=O)O)C(=O)O INCHI=InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 INCHIAUX=CKLJMWTZIZZHCS-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126953 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126953 SCANS=24517 52.674702 1721.780029 66.740196 2674.070068 69.2061 2079.600098 70.065804 4671.450195 72.081398 8018.819824 74.0243 231226.0 74.494499 2038.630005 83.938904 2349.959961 85.789299 1876.410034 87.102997 1902.109985 88.076202 2035.890015 92.088799 2027.089966 104.279999 2722.590088 106.958 2312.699951 116.107002 2905.159912 END IONS BEGIN IONS TITLE=CCMSLIB00010126954 PEPMASS=190.086 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126954 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126954 SCANS=24518 55.935001 88584.601562 70.958397 11471.0 71.929802 35627.699219 72.937599 32160.900391 80.049599 9629.110352 90.948402 12131.799805 91.054802 7439.459961 99.948402 7803.009766 103.054001 51848.601562 107.049004 16597.900391 117.809998 5985.140137 120.081001 5445280.0 128.266006 6906.75 130.065002 38460.0 131.048996 69060.5 136.248993 7440.439941 144.080002 27080.800781 144.992996 8598.19043 148.074997 123175.0 155.987 11565.200195 161.078995 8407.200195 162.091003 341943.0 165.970993 53528.800781 166.983002 9196.740234 172.076004 11032.5 181.990005 7861.600098 183.981995 42892.300781 190.031006 86610.898438 190.050995 80091.296875 190.085999 24470.599609 190.104996 9593.990234 END IONS BEGIN IONS TITLE=CCMSLIB00010126955 PEPMASS=208.097 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=N-Acetyl-L-phenylalanine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(O)=N[C@@H](Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 INCHIAUX=CBQJSKKFNMDLON-JTQLQIEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126955 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126955 SCANS=24519 55.070202 60805.398438 75.343597 57891.699219 82.424698 68237.796875 84.899101 65623.101562 92.407898 87916.5 103.054001 101150.0 120.081001 17104800.0 131.048996 124010.0 149.059998 228968.0 162.091003 2644620.0 166.085999 5620060.0 190.087006 94762.703125 208.097 84357.296875 209.548996 72381.703125 209.567001 122461.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126956 PEPMASS=186.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dl-O-Phosphoserine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126956 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126956 SCANS=24520 57.853401 3194.830078 70.029404 60960.398438 79.8498 3345.449951 88.039803 1800840.0 92.394096 3156.060059 136.233994 3204.659912 162.845993 3012.699951 186.016006 32813.199219 186.184998 3665.02002 END IONS BEGIN IONS TITLE=CCMSLIB00010126957 PEPMASS=207.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=dl-O-Phosphoserine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NC(COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) INCHIAUX=BZQFBWGGLXLEPQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126957 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126957 SCANS=24521 82.0271 3122.5 89.004402 2457.360107 94.159302 2212.209961 104.307999 2728.23999 110.022003 67314.601562 120.966003 235190.0 128.031998 3225.469971 161.992004 2956.139893 165.138 3187.76001 199.806 2055.72998 200.020996 2069.030029 207.998001 100655.0 208.136002 3064.570068 208.181 2872.389893 209.791 2084.080078 END IONS BEGIN IONS TITLE=CCMSLIB00010126958 PEPMASS=207.998 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-phospho-L-serine CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 INCHIAUX=BZQFBWGGLXLEPQ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126958 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126958 SCANS=24522 51.368801 2166.110107 52.1647 2127.040039 69.494003 2100.459961 70.988098 2199.959961 73.974098 2519.23999 82.026802 8452.230469 85.686798 1938.459961 87.196098 2095.449951 93.445602 2183.280029 104.313004 3883.050049 110.013 3061.530029 110.022003 84127.398438 112.389999 2120.639893 120.966003 347786.0 127.511002 1855.599976 128.031998 10155.700195 129.936996 2107.159912 161.990997 3679.340088 165.138 8982.179688 207.998001 136679.0 208.182007 7794.790039 END IONS BEGIN IONS TITLE=CCMSLIB00010126959 PEPMASS=186.016 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=O-phospho-L-serine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 INCHIAUX=BZQFBWGGLXLEPQ-REOHCLBHSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126959 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126959 SCANS=24523 53.709702 3623.969971 60.548599 3450.780029 69.445999 3850.51001 69.764 3547.409912 70.029297 77020.203125 83.978104 4029.110107 88.039803 2438410.0 94.625099 3781.459961 104.305 3382.719971 114.112999 3475.179932 140.011002 7108.120117 158.001007 4375.75 166.703003 3314.219971 185.434998 5683.569824 186.016006 49275.0 186.184998 4121.709961 END IONS BEGIN IONS TITLE=CCMSLIB00010126960 PEPMASS=148.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-aminobutyric acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(=O)O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126960 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126960 SCANS=24524 56.190201 1967.540039 57.855099 2324.719971 78.222298 2281.350098 82.412804 2322.590088 86.097 2137.22998 102.286003 2207.47998 116.219002 1968.890015 124.042999 60281.5 138.134003 2709.97998 148.033997 37054.699219 148.078995 594616.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126961 PEPMASS=86.06 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-aminobutyric acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(=O)O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126961 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126961 SCANS=24525 51.737801 6900.200195 53.002899 46245.699219 58.0658 33577.699219 68.050201 185171.0 69.034203 3018560.0 73.875397 7037.140137 86.0606 1245260.0 86.096802 11219.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010126962 PEPMASS=104.071 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=4-aminobutyric acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCCC(=O)O INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126962 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126962 SCANS=24526 53.664501 18568.699219 56.743401 20919.300781 68.049896 107320.0 69.034103 1330650.0 73.958702 19331.099609 76.436401 22187.099609 86.0606 972907.0 87.044601 3884740.0 92.386398 37956.101562 104.070999 146653.0 104.292999 29505.099609 END IONS BEGIN IONS TITLE=CCMSLIB00010126963 PEPMASS=118.061 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=glycocyamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(N)NCC(=O)O INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6) INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126963 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126963 SCANS=24527 55.0299 45901.199219 58.065899 129716.0 58.687801 3500.879883 59.0737 119299.0 67.778198 4136.290039 72.056297 539010.0 73.040398 217909.0 76.040001 544911.0 78.013901 3948.159912 89.409897 3860.629883 100.052002 7174.310059 101.035004 349117.0 104.303001 5543.359863 104.976997 3944.199951 112.591003 3695.840088 118.060997 404210.0 118.086998 767346.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126964 PEPMASS=140.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-Hydroxynicotinic acid CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)c1ccc(O)nc1 INCHI=InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10) INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126964 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126964 SCANS=24528 57.444599 2452.399902 60.5592 2608.649902 70.065804 4723.640137 70.233101 2587.469971 74.097 16290.099609 78.034401 5961.129883 96.044502 6291.290039 98.096497 4394.700195 98.975601 30221.800781 99.099899 14189.200195 111.092003 3334.379883 112.039001 20299.599609 112.095001 5794.279785 116.972 14220.700195 116.986 31980.400391 134.996994 16872.599609 140.033997 1920580.0 140.126007 251206.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126965 PEPMASS=259.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=6-phosphogluconic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1 INCHIAUX=BIRSGZKFKXLSJQ-SQOUGZDYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126965 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126965 SCANS=24529 52.341999 2036.47998 57.332199 1865.319946 66.125504 2169.820068 69.033897 3182.070068 73.029198 7895.089844 85.028702 12990.5 87.044296 3270.129883 97.028702 53265.199219 97.392097 2494.790039 97.902298 2317.879883 98.984497 246913.0 115.039001 31462.699219 116.995003 3312.110107 124.986 2288.030029 125.023003 8298.30957 141.479004 2127.399902 143.735992 2475.560059 161.044998 7770.399902 195.005005 8971.780273 211.636993 2035.290039 213.014999 15125.799805 258.888 2562.22998 258.917999 3061.909912 259.019989 4172.660156 END IONS BEGIN IONS TITLE=CCMSLIB00010126966 PEPMASS=391.284 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126966 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126966 SCANS=24530 54.391102 6211.009766 67.054802 13347.099609 72.4123 7129.22998 79.054901 8055.75 81.070503 43036.601562 83.086304 9068.709961 93.070297 14584.5 95.085999 39322.300781 105.07 27514.599609 107.085999 44081.0 109.101997 25734.900391 112.403 5747.060059 116.535004 7027.140137 119.085999 37539.199219 121.100998 27196.900391 123.115997 7056.700195 131.085007 10395.400391 133.100998 34801.0 135.117004 44446.898438 138.085007 8242.519531 145.100998 45045.601562 147.117004 42532.5 149.024002 13874.0 149.132004 26380.800781 157.102005 12277.400391 158.039001 6829.290039 159.117004 57081.699219 161.132004 34508.101562 163.147995 14916.099609 171.115997 15683.5 173.132996 10236.799805 183.115997 7370.439941 185.132996 13521.700195 187.149002 8639.280273 191.106995 10548.599609 193.123001 36257.699219 193.542007 7099.060059 199.147995 32992.699219 201.162994 26350.300781 205.121994 10120.099609 207.139008 10327.900391 209.132996 10240.0 211.147003 8264.629883 213.164001 71455.296875 215.179001 13124.900391 227.143005 14446.099609 227.179001 15016.900391 231.171997 7216.060059 241.195007 12869.400391 245.153 46087.601562 247.169998 23896.099609 254.201996 9137.139648 259.169006 28234.699219 261.186005 12244.099609 299.199005 10168.599609 309.257996 77157.703125 313.213989 9047.759766 319.242004 46998.300781 327.269012 13786.700195 337.252014 142557.0 347.002014 7343.620117 355.263 1416830.0 373.27301 255627.0 391.285004 191782.0 391.339996 41522.101562 END IONS BEGIN IONS TITLE=CCMSLIB00010126967 PEPMASS=426.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M+NH3+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126967 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126967 SCANS=24531 55.761299 54993.601562 64.062897 54950.601562 66.767799 76628.601562 78.9328 55169.699219 81.070503 85665.898438 84.7901 55070.398438 93.070099 88998.898438 95.085899 102031.0 96.520302 55807.300781 105.07 74492.0 107.085999 121667.0 111.027 50753.699219 125.624001 58539.699219 135.117004 66072.703125 145.100998 69714.5 145.248001 53227.601562 147.117004 107818.0 159.117004 243064.0 161.132996 104814.0 173.132004 56399.101562 199.147003 133402.0 209.132004 94116.601562 209.776001 58981.300781 211.149002 63553.199219 213.162994 320448.0 227.143005 78151.5 227.179001 204088.0 241.195999 93349.398438 245.154007 314848.0 247.169006 84200.601562 254.201996 104542.0 255.210999 59330.800781 261.184998 87750.101562 273.18399 69173.5 319.240997 280448.0 337.252014 512694.0 355.263 7841830.0 373.27301 5653300.0 391.28299 370910.0 426.321014 1164580.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126968 PEPMASS=431.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126968 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126968 SCANS=24532 61.6633 3371.320068 92.418701 3614.419922 118.704002 4195.149902 211.431 4561.120117 225.031998 3398.26001 313.125 3920.620117 431.276001 3103160.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126969 PEPMASS=817.582 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=cholic acid CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O INCHI=InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 INCHIAUX=BHQCQFFYRZLCQQ-OELDTZBJSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126969 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126969 SCANS=24533 59.436001 116708.0 67.054901 229819.0 69.070503 197866.0 74.069199 129248.0 79.054703 176053.0 80.048798 150272.0 81.070396 861395.0 82.432198 123604.0 83.086098 222940.0 85.0653 163983.0 89.199699 113594.0 90.225601 130970.0 93.070198 556542.0 95.086098 916524.0 99.044502 173365.0 101.059998 513651.0 105.07 1055780.0 107.085999 1362470.0 109.100998 487618.0 119.085999 896678.0 121.100998 724820.0 123.116997 138138.0 127.074997 161274.0 130.231995 132908.0 131.085007 536704.0 133.102005 975693.0 135.080002 142238.0 135.117004 713462.0 145.100998 1735360.0 147.117004 1195010.0 149.095993 161405.0 149.132004 171147.0 153.091995 179526.0 157.100998 744027.0 159.115997 1513600.0 161.132004 806555.0 167.106995 179518.0 171.115997 541092.0 173.132004 780138.0 175.110992 193790.0 175.147003 269814.0 181.121994 191492.0 182.145004 138751.0 183.115997 517772.0 185.132004 855712.0 187.147995 534362.0 193.121994 534068.0 197.130005 178926.0 199.147995 1576840.0 201.164001 644351.0 207.138 277046.0 209.132004 1093070.0 211.147995 775314.0 213.164001 2843900.0 215.179993 972982.0 221.154007 187990.0 223.149002 201276.0 225.164001 485838.0 227.143005 1402120.0 227.179001 1733790.0 229.158997 127112.0 235.169998 144576.0 237.162994 201513.0 239.177994 174216.0 241.194 1238220.0 245.154007 1994520.0 247.169998 873368.0 254.201996 635851.0 255.209 530382.0 259.167999 782168.0 261.18399 1060340.0 273.18399 723960.0 287.199005 246877.0 295.240997 242739.0 299.200989 175819.0 301.214996 168729.0 313.213989 251592.0 319.240997 1491100.0 337.252014 3018220.0 355.263 55127500.0 373.27301 52125000.0 373.384003 168053.0 391.283997 3136280.0 781.557983 1338010.0 799.570007 3471450.0 817.58197 8044000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126970 PEPMASS=122.096 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Phenethylamine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCc1ccccc1 INCHI=InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2 INCHIAUX=BHHGXPLMPWCGHP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126970 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126970 SCANS=24534 60.553501 49137.601562 61.838699 47513.199219 66.698502 48818.5 66.761803 50905.199219 68.3386 45478.300781 79.054703 280333.0 82.420303 53570.398438 92.403 52192.800781 101.021004 45078.300781 103.055 216182.0 105.07 14293100.0 118.683998 58164.300781 120.834999 49308.101562 122.096001 217490.0 122.273003 48483.800781 END IONS BEGIN IONS TITLE=CCMSLIB00010126971 PEPMASS=283.019 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=Neuberg ester CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H]1OC(O)(CO)[C@@H](O)[C@@H]1O INCHI=InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6?/m1/s1 INCHIAUX=BGWGXPAPYGQALX-VRPWFDPXSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126971 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126971 SCANS=24535 60.5499 2583.280029 80.4515 2021.790039 83.061096 2211.149902 89.060204 3038.580078 92.393799 2710.909912 104.992996 20321.099609 118.678001 2187.379883 120.966003 25662.800781 149.020996 4409.77002 158.007996 2385.129883 174.977997 2564.129883 185.042007 5213.990234 188.686005 2568.840088 192.987 10472.299805 203.052002 5307.629883 228.987 14456.400391 246.996994 41332.699219 265.007996 170260.0 283.018005 355546.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126972 PEPMASS=664.116 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=NAD+ CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 INCHI=InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 INCHIAUX=BAWFJGJZGIEFAR-NNYOXOHSSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126972 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126972 SCANS=24536 53.184399 3200.530029 57.187401 3023.100098 70.753197 3151.919922 73.966499 4195.450195 88.875198 3309.669922 97.028801 136025.0 107.825996 4040.939941 123.055 14161.099609 123.080002 3450.530029 134.451004 3473.330078 136.061996 1519950.0 178.072006 4666.890137 208.453995 3493.949951 218.156998 3623.340088 232.082993 245554.0 250.093002 21384.099609 309.348999 4451.390137 330.057007 5981.439941 348.070007 129605.0 348.11499 6311.060059 410.026001 5867.47998 428.036011 668684.0 444.091003 39179.601562 524.057007 482116.0 542.067993 472749.0 551.304993 4085.459961 664.116028 526020.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126973 PEPMASS=102.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Allothreonine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126973 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126973 SCANS=24537 56.050098 1436670.0 57.0341 53924.699219 58.065899 9258.269531 60.259701 5173.310059 71.431 4932.859863 74.024101 88384.898438 74.060501 36168.699219 82.408997 5629.910156 84.0448 210341.0 92.4674 5399.450195 102.055 196833.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126974 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Allothreonine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126974 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126974 SCANS=24538 51.587898 10790.5 52.514099 10591.5 54.337601 12306.0 56.050098 952248.0 57.034302 66004.601562 57.6161 11006.799805 58.066002 13262.400391 74.0243 50538.199219 74.0606 888108.0 84.0448 249260.0 96.995697 89291.203125 102.055 742574.0 102.063004 18368.400391 114.483002 12411.900391 120.065002 61914.398438 120.940002 11359.299805 END IONS BEGIN IONS TITLE=CCMSLIB00010126975 PEPMASS=164.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-Allothreonine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126975 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126975 SCANS=24539 53.221901 1940.189941 58.0658 2262.75 58.721699 2222.97998 62.9823 299207.0 84.270599 2095.699951 92.398201 2984.820068 100.977997 2118.790039 102.819 2613.899902 120.002998 475350.0 120.101997 3691.110107 136.244003 2339.280029 162.483002 2038.630005 164.029007 219030.0 164.072998 51246.300781 164.106003 3105.149902 164.110992 2762.100098 164.128006 45393.898438 165.917007 1965.579956 END IONS BEGIN IONS TITLE=CCMSLIB00010126976 PEPMASS=120.066 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-threonine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126976 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126976 SCANS=24540 56.050098 737056.0 56.294399 9579.599609 57.0341 24146.5 58.066002 16153.799805 74.060699 1490300.0 82.411201 12542.900391 84.044998 65543.101562 96.995499 179991.0 102.055 303119.0 104.301003 12442.700195 120.012001 12423.700195 120.066002 85013.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126977 PEPMASS=164.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-threonine CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126977 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126977 SCANS=24541 52.722198 1827.150024 58.066002 2350.149902 62.982399 142792.0 64.476196 2129.939941 66.752296 2146.860107 73.9645 2919.129883 82.4114 2333.98999 120.002998 220131.0 164.029007 130397.0 164.072998 53863.199219 164.128006 25673.300781 END IONS BEGIN IONS TITLE=CCMSLIB00010126978 PEPMASS=102.055 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=L-threonine CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H](O)[C@H](N)C(=O)O INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126978 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126978 SCANS=24542 53.1269 1919.819946 56.050201 669547.0 57.034302 15078.099609 58.065701 3831.840088 74.0243 4530.370117 74.060799 4913.700195 76.953499 2189.820068 84.044998 39446.101562 84.0811 2312.070068 92.393898 2917.290039 102.055 60536.300781 102.091003 10281.0 102.127998 2734.310059 END IONS BEGIN IONS TITLE=CCMSLIB00010126979 PEPMASS=425.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=thiamine diphosphate CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 INCHI=InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 INCHIAUX=AYEKOFBPNLCAJY-UHFFFAOYSA-O PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126979 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126979 SCANS=24543 74.804703 2305.830078 81.045303 24581.5 82.422699 3224.419922 122.070999 578363.0 126.037003 59154.300781 202.037003 5426.660156 220.048004 10738.5 223.925003 2687.560059 224.014008 35899.5 233.143005 2417.47998 252.496994 2560.129883 267.06601 2756.100098 303.940002 4285.850098 303.979004 138761.0 345.076996 13589.599609 425.042999 231347.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126980 PEPMASS=173.021 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-Glycerol 1-phosphate CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=P(O)(O)OC[C@H](O)CO INCHI=InChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1 INCHIAUX=AWUCVROLDVIAJX-GSVOUGTGSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126980 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126980 SCANS=24544 57.0341 2571.290039 61.3354 2013.449951 65.843498 1836.47998 75.044502 9666.339844 82.4048 1906.119995 86.033699 2145.72998 98.224701 2007.540039 98.984497 356945.0 104.292999 3386.98999 116.994003 9302.150391 136.218994 3289.52002 173.078995 14954.400391 END IONS BEGIN IONS TITLE=CCMSLIB00010126981 PEPMASS=253.095 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126981 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126981 SCANS=24545 66.748497 2688.310059 73.961502 1977.0 82.405701 2362.47998 83.486099 2366.22998 92.388397 2523.330078 98.984497 22478.800781 99.395599 1719.51001 99.595398 2453.590088 103.079002 2058.73999 130.026001 2470.169922 132.391998 2300.199951 164.977997 2414.129883 185.417007 2518.77002 188.977997 4537.330078 205.988007 10776.299805 206.988007 36146.5 221.110992 2250.399902 229.003998 3359.800049 230.003998 22609.800781 253.020996 2470.389893 253.093994 68200.296875 253.154007 9393.870117 253.190994 10015.799805 END IONS BEGIN IONS TITLE=CCMSLIB00010126982 PEPMASS=197.128 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M-H2O+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126982 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126982 SCANS=24546 52.269402 495537.0 55.018501 575691.0 55.054901 879222.0 60.536701 502264.0 62.431499 469663.0 67.054802 5878720.0 69.034103 640668.0 69.070396 9645650.0 70.065598 2403230.0 79.054604 1208570.0 81.070297 3445800.0 84.081299 761331.0 91.054802 935758.0 93.070198 3421140.0 94.065804 615445.0 95.0495 652572.0 95.085999 9131120.0 95.573097 543944.0 96.044701 2762660.0 99.055603 9562150.0 100.075996 488473.0 104.285004 646586.0 108.081001 737336.0 109.100998 13011200.0 110.096001 2365970.0 111.055 6149680.0 111.116997 782580.0 113.07 570716.0 118.650002 521728.0 119.085999 2966370.0 124.112 628776.0 125.070999 913316.0 126.126999 2525530.0 134.095993 726753.0 136.112 14146000.0 136.212006 580832.0 137.070007 2339010.0 137.095993 5194720.0 151.085999 755844.0 151.123001 2320420.0 152.106995 720402.0 153.102005 1217660.0 154.121994 10366800.0 169.134003 2856030.0 179.117996 84217600.0 197.128006 344755008.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126983 PEPMASS=429.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [2M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126983 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126983 SCANS=24547 51.4566 76866.796875 58.351601 74482.703125 68.874496 73866.296875 75.7519 84365.101562 104.291 127154.0 179.117996 180834.0 197.128006 2125000.0 211.233994 113686.0 215.139008 4629030.0 286.934998 82511.703125 409.467987 87390.296875 END IONS BEGIN IONS TITLE=CCMSLIB00010126984 PEPMASS=237.121 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126984 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126984 SCANS=24548 65.013901 36427.101562 76.609497 40886.800781 82.400497 45316.898438 104.285004 76370.0 229.925003 38021.300781 237.119995 15745700.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126985 PEPMASS=215.139 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=d-Dethiobiotin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O INCHI=InChI=1S/C10H18N2O3/c1-7-8(12-10(15)11-7)5-3-2-4-6-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-,8+/m0/s1 INCHIAUX=AUTOLBMXDDTRRT-JGVFFNPUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126985 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126985 SCANS=24549 67.054901 2860790.0 69.070297 7938330.0 81.069901 1281570.0 82.764999 1007490.0 87.178596 1154110.0 92.382599 1618140.0 93.070297 2123310.0 94.7201 1103570.0 95.085999 6320460.0 99.055702 5169650.0 100.403 1037930.0 109.100998 11347000.0 111.056 4316550.0 126.126999 1525550.0 136.112 8932380.0 137.095993 4716120.0 153.102997 1328030.0 154.121994 12939900.0 157.977997 1188790.0 178.901001 1341250.0 179.117996 70932600.0 197.128006 604598016.0 204.710999 1225090.0 210.578003 1989700.0 215.139008 75520000.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126986 PEPMASS=377.146 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126986 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126986 SCANS=24550 53.039101 1120210.0 57.0341 6109040.0 61.028999 3064790.0 69.033997 14310100.0 71.013199 2847140.0 71.0495 4312480.0 73.028999 1293220.0 75.044403 3259390.0 76.001999 737842.0 81.033897 4120670.0 82.4216 914105.0 84.419098 799334.0 94.509804 739293.0 95.726997 738551.0 99.044403 7510420.0 113.212997 702375.0 117.055 1392900.0 136.248993 952613.0 140.845001 721616.0 165.319 696115.0 172.087006 11332600.0 200.080994 7154020.0 211.395996 1234450.0 216.076004 7331640.0 243.087006 124559000.0 244.070999 975223.0 272.102997 788363.0 359.132996 7611330.0 377.144989 460028992.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126987 PEPMASS=376.138 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126987 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126987 SCANS=24551 69.033897 2929.48999 73.028801 4742.790039 85.028999 2314.25 97.028702 11078.400391 112.505997 2706.02002 146.755997 2695.530029 158.011002 3124.409912 190.074005 9107.080078 201.089005 44309.300781 213.087997 4207.600098 228.100998 3706.77002 242.078995 42604.601562 243.087006 117698.0 244.091995 62542.199219 253.962997 2818.02002 256.095001 291731.0 257.102997 52442.300781 259.106995 3082.850098 269.104004 3444.860107 285.097992 14861.0 286.101013 5232.930176 287.855988 2726.919922 288.084015 77853.203125 323.114014 4146.040039 327.109985 3039.199951 340.11499 5094.799805 341.125 11581.299805 343.104004 4935.609863 348.143005 11063.200195 358.122986 53533.101562 376.135986 1290270.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126988 PEPMASS=399.127 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M+Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126988 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126988 SCANS=24552 52.458199 15978.5 68.8144 19266.900391 69.026703 17771.0 82.417397 20803.099609 104.310997 19417.599609 143.031006 28852.300781 144.033005 17442.300781 167.005997 18940.800781 199.072998 19785.300781 265.066986 23752.300781 279.084015 258136.0 287.893005 32656.300781 299.162994 21687.800781 356.121002 137936.0 375.949005 19803.5 382.098999 38074.5 393.955994 94427.796875 399.127014 14390200.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126989 PEPMASS=415.101 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=riboflavin CollisionEnergy:102040 [M+K]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C INCHI=InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126989 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126989 SCANS=24553 67.344299 2233.850098 75.547897 2328.189941 78.304001 2773.790039 82.425003 2985.26001 104.318001 2739.429932 104.502998 2941.939941 118.694 2757.570068 119.085999 26528.699219 119.154999 2510.76001 124.332001 2483.959961 194.703995 2424.580078 220.707001 2697.090088 286.894012 19362.800781 297.278992 2727.780029 374.946014 12483.299805 387.826996 2644.209961 391.968994 9421.5 392.958008 29471.800781 415.100006 678685.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126990 PEPMASS=191.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=2-METHYLGLUTARIC ACID CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10) INCHIAUX=AQYCMVICBNBXNA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126990 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126990 SCANS=24554 58.8909 2135.530029 62.9823 159374.0 75.628403 1979.849976 120.510002 2060.090088 142.906998 2113.429932 158.013 2226.350098 173.018005 9908.549805 191.029007 148627.0 191.154007 13193.700195 END IONS BEGIN IONS TITLE=CCMSLIB00010126991 PEPMASS=161.107 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A 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FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-ornithine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=NCCC[C@@H](N)C(=O)O INCHI=InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 INCHIAUX=AHLPHDHHMVZTML-SCSAIBSYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126992 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126992 SCANS=24556 59.0882 6776.330078 59.725498 6356.77002 63.178101 6321.859863 70.065804 1111980.0 71.412697 8077.660156 78.061302 6491.279785 82.261803 6643.160156 115.086998 35328.699219 116.070999 338416.0 133.097 8931.820312 END IONS BEGIN IONS TITLE=CCMSLIB00010126993 PEPMASS=115.087 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=D-ornithine CollisionEnergy:102040 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SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126995 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126995 SCANS=24559 65.830902 10959.599609 67.904503 8497.570312 70.065804 2864220.0 73.920303 9950.030273 73.971603 9810.599609 83.560501 9419.080078 104.817001 10105.700195 108.694 9360.05957 115.086998 113044.0 115.096001 13873.900391 116.070999 894599.0 END IONS BEGIN IONS TITLE=CCMSLIB00010126996 PEPMASS=132.102 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=l-isoleucine CollisionEnergy:102040 [M+H]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=CC[C@H](C)[C@H](N)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 INCHIAUX=AGPKZVBTJJNPAG-WHFBIAKZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126996 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USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126998 SCANS=24562 56.408901 1926.98999 69.444099 1848.800049 74.0242 140395.0 104.311996 2228.919922 135.798996 2412.899902 136.020996 79856.796875 136.061005 3849.679932 END IONS BEGIN IONS TITLE=CCMSLIB00010126999 PEPMASS=237.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=3dacd5cf9c8d4c3d8596c71bf3234fbd/BERKELEY-LAB.mgf SEQ=*..* IONMODE=Positive ORGANISM=BERKELEY-LAB NAME=quinic acid CollisionEnergy:102040 [M-H+2Na]+ PI=Trent Northen DATACOLLECTOR=JGI SMILES=O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 INCHI=InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1 INCHIAUX=AAWZDTNXLSGCEK-LNVDRNJUSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=3 SPECTRUMID=CCMSLIB00010126999 USI=mzspec:GNPS:BERKELEY-LAB:accession:CCMSLIB00010126999 SCANS=24563 53.726398 2102.26001 60.5382 1911.359985 62.982399 4956.850098 66.744102 2127.419922 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